From 3b01845f1145660b5290ac61efac8a20c9197f5a Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Sat, 8 Apr 2023 19:45:50 +0100 Subject: [PATCH 001/332] Updated API versions that are allowed for PLUMED --- src/PLUMED/fix_plumed.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index f06d5474f6..503e5ce8d3 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -77,7 +77,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int api_version=0; p->cmd("getApiVersion",&api_version); - if ((api_version < 5) || (api_version > 9)) + if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x are tested and supported."); From 93ecbbdcff454c9e5db833e388675dae0424a2a1 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Thu, 13 Apr 2023 15:42:26 +0100 Subject: [PATCH 002/332] Modified CMAKE file so we can hopefully use the PLUMED_SUFFIX --- cmake/Modules/Packages/PLUMED.cmake | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 9a4a9556ee..947b0e04f4 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -4,6 +4,8 @@ set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) validate_option(PLUMED_MODE PLUMED_MODE_VALUES) string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) +set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library") + set(PLUMED_LINK_LIBS) if(PLUMED_MODE STREQUAL "STATIC") find_package(LAPACK REQUIRED) @@ -90,15 +92,15 @@ if(DOWNLOAD_PLUMED) file(MAKE_DIRECTORY ${INSTALL_DIR}/include) else() find_package(PkgConfig REQUIRED) - pkg_check_modules(PLUMED REQUIRED plumed) + pkg_check_modules(PLUMED REQUIRED plumed${PLUMED_SUFFIX}) add_library(LAMMPS::PLUMED INTERFACE IMPORTED) if(PLUMED_MODE STREQUAL "STATIC") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.static) elseif(PLUMED_MODE STREQUAL "SHARED") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.shared) elseif(PLUMED_MODE STREQUAL "RUNTIME") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${PLUMED_SUFFIX}Kernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.runtime) endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}") From fcc85fb2237179006568fb299503b81fe92494f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 18 Jan 2024 18:14:41 -0500 Subject: [PATCH 003/332] Revert "revert more general doc changes. those are moved to a separate branch for further edits." This reverts commit fb9ae235168c903b21dd9a8a2de72ca0267eed35. --- .gitignore | 1 + doc/src/Howto_bioFF.rst | 110 +- doc/src/img/howto_charmm_ELJ.png | Bin 0 -> 50929 bytes doc/src/img/howto_charmmfsw_ELJ.png | Bin 0 -> 48198 bytes doc/src/pair_charmm.rst | 42 +- examples/charmm/1hvn/charmmff.cmap | 340 + examples/charmm/1hvn/colvar.index | 28 + .../1hvn/restraints/constraint_angletype | 1 + examples/charmm/1hvn/restraints/posres.xyz | 10247 ++++++ .../1hvn/restraints/step4.0_minimization.col | 40 + .../1hvn/restraints/step4.1_equilibration.col | 40 + examples/charmm/1hvn/step3_input.col | 40 + examples/charmm/1hvn/step3_input.data | 25648 ++++++++++++++++ examples/charmm/1hvn/step4.0_minimization.inp | 45 + .../charmm/1hvn/step4.1_equilibration.inp | 50 + examples/charmm/1hvn/step5_production.inp | 46 + 16 files changed, 36633 insertions(+), 45 deletions(-) create mode 100644 doc/src/img/howto_charmm_ELJ.png create mode 100644 doc/src/img/howto_charmmfsw_ELJ.png create mode 100644 examples/charmm/1hvn/charmmff.cmap create mode 100644 examples/charmm/1hvn/colvar.index create mode 100644 examples/charmm/1hvn/restraints/constraint_angletype create mode 100644 examples/charmm/1hvn/restraints/posres.xyz create mode 100644 examples/charmm/1hvn/restraints/step4.0_minimization.col create mode 100644 examples/charmm/1hvn/restraints/step4.1_equilibration.col create mode 100644 examples/charmm/1hvn/step3_input.col create mode 100644 examples/charmm/1hvn/step3_input.data create mode 100644 examples/charmm/1hvn/step4.0_minimization.inp create mode 100644 examples/charmm/1hvn/step4.1_equilibration.inp create mode 100644 examples/charmm/1hvn/step5_production.inp diff --git a/.gitignore b/.gitignore index 4faef4b8db..81c3ebbba3 100644 --- a/.gitignore +++ b/.gitignore @@ -60,3 +60,4 @@ src/Makefile.package.settings-e /cmake/build/x64-Debug-Clang /install/x64-GUI-MSVC /install +.Rhistory diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index 8899f7520c..35aa609e5a 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -11,12 +11,30 @@ commands like :doc:`pair_coeff ` or :doc:`bond_coeff ` and so on. See the :doc:`Tools ` doc page for additional tools that can use CHARMM, AMBER, or Materials Studio generated files to assign force field coefficients and convert their -output into LAMMPS input. +output into LAMMPS input. LAMMPS input scripts can also be generated by `charmm-gui.org `_. -See :ref:`(MacKerell) ` for a description of the CHARMM -force field. See :ref:`(Cornell) ` for a description of -the AMBER force field. See :ref:`(Sun) ` for a description -of the COMPASS force field. +CHARMM and AMBER +---------------- + +The `CHARMM force field `_ :ref:`(MacKerell) ` and `AMBER force field `_ :ref:`(Cornell) ` have potential energy function of the form + +.. math:: + + V & = \sum_{bonds} E_b + \sum_{angles} \!E_a + \!\overbrace{\sum_{dihedral} \!\!E_d}^{\substack{ + \text{charmm} \\ + \text{charmmfsw} + }} +\!\!\! \sum_{impropers} \!\!\!E_i \\[.6em] + & \quad + \!\!\!\!\!\!\!\!\!\!\underbrace{~\sum_{pairs} \left(E_{LJ}+E_{coul}\right)}_{\substack{ + \text{lj/charmm/coul/charmm} \\ + \text{lj/charmm/coul/charmm/implicit} \\ + \text{lj/charmm/coul/long} \\ + \text{lj/charmm/coul/msm} \\ + \text{lj/charmmfsw/coul/charmmfsh} \\ + \text{lj/charmmfsw/coul/long} + }} \!\!\!\!\!\!\!\!+ \!\!\sum_{special}\! E_s + \!\!\!\!\sum_{residues} \!\!\!{\scriptstyle\mathrm{CMAP}(\phi,\psi)} + + +The terms are computed by bond styles (relationship between 2 atoms), angle styles (between 3 atoms) , dihedral/improper styles (between 4 atoms), pair styles (non-covalently bonded pair interactions) and special bonds. The CMAP term (see :doc:`fix cmap ` command for details) corrects for pairs of dihedral angles ("Correction MAP") to significantly improve the structural and dynamic properties of proteins in crystalline and solution environments :ref:`(Brooks) `. The AMBER force field does not include the CMAP term. The interaction styles listed below compute force field formulas that are consistent with common options in CHARMM or AMBER. See each @@ -31,10 +49,61 @@ command's documentation for the formula it computes. * :doc:`pair_style ` lj/charmm/coul/charmm * :doc:`pair_style ` lj/charmm/coul/charmm/implicit * :doc:`pair_style ` lj/charmm/coul/long - * :doc:`special_bonds ` charmm * :doc:`special_bonds ` amber +The pair styles compute Lennard Jones (LJ) and Coulombic interactions with additional switching or shifting functions that ramp the energy and/or force smoothly to zero between an inner :math:`(a)` and outer :math:`(b)` cutoff. The older styles with *charmm* (not *charmmfsw* or *charmmfsh*\ ) in their name compute the LJ and Coulombic interactions with an energy switching function (esw) S(r) which ramps the energy smoothly to zero between the inner and outer cutoff. This can cause irregularities in pairwise forces (due to the discontinuous second derivative of energy at the boundaries of the switching region), which in some cases can result in complications in energy minimization and detectable artifacts in MD simulations. + +.. math:: + + LJ(r) &= 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right]\\[.6em] + C(r) &= \frac{C q_i q_j}{ \epsilon r}\\[.6em] + S(r) &= \frac{ \left(b^2 - r^2\right)^2 + \left(b^2 + 2r^2 - 3{a^2}\right)} + { \left(b^2 - a^2\right)^3 }\\[.6em] + E_{LJ}(r) &= \begin{cases} + LJ(r), & r \leq a \\ + LJ(r) S(r), & a < r \leq b \\ + 0, &r > b + \end{cases} \\[.6em] + E_{coul}(r) &= \begin{cases} + C(r), & r \leq a \\ + C(r) S(r), & a < r \leq b \\ + 0, & r > b + \end{cases} + +.. image:: img/howto_charmm_ELJ.png + :align: center + +| + +The newer styles with *charmmfsw* or *charmmfsh* in their name replace energy switching with force switching (fsw) for LJ interactions and force shifting (fsh) functions for Coulombic interactions :ref:`(Steinbach) ` + +.. math:: + + E_{LJ}(r) = & \begin{cases} + 4 \epsilon \sigma^6 \left(\frac{\displaystyle\sigma + ^6-r^6}{\displaystyle r^{12}}-\frac{\displaystyle\sigma ^6}{\displaystyle a^6 + b^6}+\frac{\displaystyle 1}{\displaystyle a^3 b^3}\right) & r\leq a \\ + \frac{\displaystyle 4 \epsilon \sigma^6 \left(\sigma ^6 + \left(b^6-r^6\right)^2-b^3 r^6 \left(a^3+b^3\right) + \left(b^3-r^3\right)^2\right)}{\displaystyle b^6 r^{12} + \left(b^6-a^6\right)} & ab + \end{cases}\\[.6em] + E_{coul}(r) & = \begin{cases} + C(r) \frac{\displaystyle (b-r)^2}{\displaystyle r b^2}, & r \leq b \\ + 0, & r > b + \end{cases} + +.. image:: img/howto_charmmfsw_ELJ.png + :align: center + +| + +These styles are used by LAMMPS input scripts generated by `charmm-gui.org `_ :ref:`(Brooks) `. A `minimal PDB example 1HVN `_ with at least one protein segment, at least one DNA segment, and no modified engineered residues is available in the ``lammps/examples/charmm/1hvn`` directory. A better example is `PDB 2CV5 `_ with size too big to include in lammps examples, which is left as an exercise to the reader (go to charmm-gui.org and type in 2CV5 in PDB field of Solution Builder to generate LAMMPS scripts to simulate a solvated human nucleosome with histone octamer and dsDNA wrapped around it). + .. note:: For CHARMM, newer *charmmfsw* or *charmmfsh* styles were released in @@ -43,9 +112,16 @@ command's documentation for the formula it computes. ` and :doc:`dihedral charmm ` doc pages. +.. note:: + + TIP3P water model MUST be used with CHARMM force field not TIP4P, TIP5P or SPC. In fact, `"using the SPC model with CHARMM parameters is a bad idea" `_ and `"to enable TIP4P style water in CHARMM, you would have to write a new pair style" `_ . LAMMPS input scripts generated by Solution Builder on charmm-gui.org use TIP3P molecules for solvation. Any other water model can and probably will lead to false conclusions. + +COMPASS +------- + COMPASS is a general force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers which was -developed using ab initio and empirical parameterization techniques. +developed using ab initio and empirical parameterization techniques :ref:`(Sun) `. See the :doc:`Tools ` page for the msi2lmp tool for creating LAMMPS template input and data files from BIOVIA's Materials Studio files. Please note that the msi2lmp tool is very old and largely @@ -70,6 +146,9 @@ documentation for the formula it computes. * :doc:`special_bonds ` lj/coul 0 0 1 +DREIDING +-------- + DREIDING is a generic force field developed by the `Goddard group `_ at Caltech and is useful for predicting structures and dynamics of organic, biological and main-group inorganic molecules. The philosophy in DREIDING is to use general force @@ -113,18 +192,25 @@ documentation for the formula it computes. .. _howto-MacKerell: **(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, -Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998). +Fischer, Gao, Guo, Ha, et al (1998). All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins. J Phys Chem, 102, 3586 . https://doi.org/10.1021/jp973084f .. _howto-Cornell: **(Cornell)** Cornell, Cieplak, Bayly, Gould, Merz, Ferguson, -Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995). +Spellmeyer, Fox, Caldwell, Kollman (1995). A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. JACS 117, 5179-5197. https://doi.org/10.1021/ja00124a002 + +.. _howto-Steinbach: + +**(Steinbach)** Steinbach, Brooks (1994). New spherical-cutoff methods for long-range forces in macromolecular simulation. J Comput Chem, 15, 667. https://doi.org/10.1002/jcc.540150702 + +.. _howto-Brooks: + +**(Brooks)** Brooks, et al (2009). CHARMM: The biomolecular simulation program. J Comput Chem, 30, 1545. https://onlinelibrary.wiley.com/doi/10.1002/jcc.21287 .. _howto-Sun: -**(Sun)** Sun, J. Phys. Chem. B, 102, 7338-7364 (1998). +**(Sun)** Sun (1998). COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds. J. Phys. Chem. B, 102, 7338-7364. https://doi.org/10.1021/jp980939v .. _howto-Mayo: -**(Mayo)** Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909 -(1990). +**(Mayo)** Mayo, Olfason, Goddard III (1990). DREIDING: a generic force field for molecular simulations. J Phys Chem, 94, 8897-8909. https://doi.org/10.1021/j100389a010 diff --git a/doc/src/img/howto_charmm_ELJ.png b/doc/src/img/howto_charmm_ELJ.png new file mode 100644 index 0000000000000000000000000000000000000000..f55e553ef9896501998a8d240d93b2c0967b89a5 GIT binary patch literal 50929 zcmd3Ohd?LdeR>Udf7xNV4}XlC83L zzsvjc`2G*S*P|Xhjx+ApeP8!=J+J5Ud7o$MstS~68P6gR2+BK(avBH(;RghQU=T?N zkLV=YH^PrWA1z%s4Kq(RXIH0(HujcmZr;w8Y?fX&4-p8jaR)U6$0jz4!v(sVIO9vs zOye3hqN9Ho=yLN1c!fnuXcd!8(mnSTk(%X2Zs%9q}5c8Rs$olopc z_(@RmQTj38uer6S{0Tc&y=iL6qPGgyLM0U~_a$~BJdEY-N@aFkq(?h@_bciD1&C1o zU1kck#nDV>8Uzu0pD*}PoxYB&Fu{2Q=P6`#anOoa2w<*HFXvJ!8K{Q5Qa z?3(`2J(BJxkNgB{yG4CNjW84x?@(}mWX_6uj}Qo!PpAJ09DCiR;6Vwu+q!O=P7mEY z&0H-JvaXh9Zk85oo;GgQY;M+;Y&uT%4_(b1*p$s2t=!G5EZM}_JUu=6JpcDFpShER z;hWqi@IIK+_xbPTHcpOgS~d=r2tll%kT_OATtI+L04pvmA}%Pv_4Ant0>Os3BPXNf z^?Ehc^YQun2mgAKY9&QQ8+KKFvUKtZF@Yr-Zs*G%nCR&omoL{nA*t5gEzB@EKXre! zlwFY~NS!D&7KQV{H0-)MIi@6S9?ms+QDWqfwW1xH!wmd2*B||wyy4ls|9Zi@`wj5k7no>(StfGpT_jgeCFoSn{pcO*|Fee_4x&#z(3o{xuTb7RBj z#}kGkqpZv`yp*R;a4tj!qfn^c@o}GxpB>}l`c6(xkpexN!zCjqqW?{S<9VE-g@pwU z7c9qqFJG&#uMe5o$1sUlCqpcr!67jgfeijz+a!qIr&3M?+r2UCS3Vj9nW6E$Id>C@ zWt^Rzkw|2Qnlg&m$J*_5di_b)u4Gyfw~1--={Az^cIuZ)iBS0&rlzI}3kxGL($dmV z@&gNRw{1mV23jKm(=#3sM!LAWyK8G}-@SX+z~ExrD^)slXr>RYbmZxiC&h-fu0rtf zY&a9*Vr}2OKR>>GQk<-@M<=x7#UKawy~L=EBEnVUCn{yUuc_v_a$KI0EweQ$1m{``63y+fQ* z&cn(v3qcGX+s4#>O|ODDs)URfp}rWQZftzge1>&!a8P2aSC*pX!@rY5N=izmcFxO} zIh=cpo*o@Nj-Gq{`gKKR<;wDMa!QJKTFArMHTwJV#Oo7Ij} z1w*#~_S&Tn_V+RP$*HN`^{I)0fw)(%(5$R#NE%|9tiDT^E@c!NDIVAe=5zJG z8z)9bYaVtb-;SWi;Hg+7uDnoWXJ;oQB9h@TA#cG-^du%EaMOjSrLjE0mAlNfg`A;Y zAFqm-tEsf=AtfP+iq;BeV?=zv{P|D!&EH!)JB?fYcm4hSx#I3{$HRMx9cWs|M`=F3z`$N8*%x9=tD%hw<2@Zr1s_V2D)C~xGp7?w&0ySR{ZYWyXtBk z?)Za)gR{YGjOgYzM5NSW&*9IGI1&<)bI&Xeww5&V=`dPGM#V$6^RC|Z_C-}I*7bDf z&tHg=$95l>+t}FL zxkJ`j(V57f*kRFYM3{xPRV>ZVw{di&C&oxfO!oEBU?6m~w6t2W%J33g=3*rkZAK+k zv9^Jp-ZRu$3JNz@R~+&JMJU9P3<`(CS>I||#H#79-Run%th+qgYm8G{*=72{D6e2~ z)_I_Jm1k&Zh?$ug{~T7j?_24X&bvno-O$v+r$o6W#jQ+g(;yH*PONi-Q=; zw>gFwT3K7WjqGy|F)}i;-daC=OxvsAvcF+@V9^$JQNfBKkz3%yl4q>n2C}7RR*cw}$?z!2Vv}p%42cvUA~3BkOc=bS9xE#={<$2x zncmLFf5*S~Hy3nDVCT*&g&h&LA>Y|qqT8&61S#Uu(u~#BGt{rFuC19rcp&xfXfr(g zEb*HkjN#$oUTHe{T0+_{Q58-zQVqrdzZ-T#pFWMrz1r^FE)=HMw!FL?9uYx{L5z>x@TFAPf9%JY1js9KqkP)eljqFhEX?7zt@4$6zp9zsJVL zqN1WS^4%a(e0SH~U0l2uQavA-o70{Llo_mq4-O`b>&Vu~f1R4T?Q=X_Yyf#| zq{OJ+`NyYwJ2j-jovhr84PI&gmJ3U%SfwO9*9{@WV1u6g68%UzR6O+i-aejj@twG9moxw%}z!rLc@zw-qC zxFzdCb{hG3a{mKK3szE6a%H$U<;J65SM0RDGstk7o0w}eu1#o5fY zMY+~~n7NB>V+}a^yE_vgZPopHAUnx{nR9U4)K_>V;qTZEl7|z7RK#zJJ6 zO3vP%o2O^zylY7F_tjP9f&FJGBtk+$TH4xD+k=`9Oz~s(9&kB3-wM$slg)|0QpV=* z^-^YYhzU}!5y2^V(8`W>m*K&z* zk;uW`ezM-PRGEt$DlG+t9CB&<;McE*p=M{#o`o84V2C@Wn(^CB)#BdX+$5)>YC~V7 z2!#-NCKsEY&L2){D^UYC>FFujf|Zex;f@dAIo#@jG<+wHt1I>9ZsM@v+t#=XN$uWnOpGt3YQi1#NCRXFh8LWr(U4uw;OU$tA zX-Bh)yD1h9J%}_nH(%nfDK1vY8`!SJtDaqY@IVIj_Em<`6Ek#3^Ygekju(mr1qHLS zvs^04+1iCSqO%mvye+F)z_h!-Hmj9s3ngj6f_VGZ0Ki$OzK2 z3_6FAifjH}UjF*++sn@RV79PY#lpfuO4639yR1u`5c>-~={i^FBzhvmLmtZfeni%S z<%(O{nD6B6{5rq!=Z~}7eSY)E7#2x=C@$KCDapwd6%|xWVt+=>V{XgIQ84w$oR@{D zgiRnXFK=$1RbPKor9j+qQcOWX!TER8!?0UnY$xRA^fCrS2<)#5Tz!E8-CbR4>+1zJ)6>(l>vL|_zpuOGDL}11djBJFG-@kvqJMH^BN_2X$(y>yF1RZ*nm-lGq-|@`G#s)x~?UfOQ+qd=P z?Tmdf+m;l4=0rtg57ChU6*wAv7#oE%VEQJ-AKD)-w=ASx;pbOCCUyNPE5qh%DIo)MN(5U=qUHP`2B^9 z$iP3mWBAIMYViC5Cm(TS3WUG-Qp z_1^va?f_@}N1_QiNZC!bb4yi5jHW|!cJQcgyWg^;_fRu*{4S z?~i(+G+m*C8ka*VRIfle779H0)4?(;RUXt=dkraou%sxM#)Yq>U za~DJz5=52X1ab3Mj;$^%T+Vgq?&-;U|I}t67eijm7X25Afj_LQto-;PBi+;4X|6YH zFA|Z+hF`Rv8W?E7Mt=PG(XxU|;7ec~xAnf1l$228Iis1rTTT{&NeO&LN}_CLdI+>ac&To*A)3>&_KVq^95u~jVz$+AeQs0(UI0=Xm;UXu#_UFdh>#cW#*9gc= zZ4hl|@u+8V8v6QmRy}C|CoXew^~bLbmn5plvg+Tv*9S#wp(`cv^=o^$C#!u<%+Hn5 zkGVW&oa&yNoueEiZE|@Hc~y=bgNIbt8>M!1bhKEq_J9wXh(ayyeCpr@@5`4j``q#M z_4W3?(Kb3U;rsRF)va@NnwBy$1S%Vfagxa3rV8E)XXCJNe6IVfcN$;kDhJ~t8EHu7 z`}YZE=qmlx;74=2S_>x{Oe@86-O*bA(g zLj_S&qi*y19Dd%7nM=}pp*!^{H7nKGvp!2XiO~HBUcdhNuJt+>?o0T29&17yAF{TZ z>})yq7p9R}Z{AqjbKEDoapT5QDrQD$|D)Bh${W#fikIZG{sM*uNPOL@`$Jk%&@U%b zyxX4 zCH!(>{32+ILY>m+m>7l@awuUQYvVcEh47o3_*9WzW#jRVf$d#^BxNDd!LRW=aj~(j z>HKYb-;%CxZ*L1GQJAkn?Mq6s1Aql!=*g2O00p51(J$UP-kq`1+j+uZjM9|X*N)Al zP3W+QyR3Gy(aAsWy3b(pxZHM#TSsT);J_zs0l=r@p33K~mOsH!a>xhR7PfDS=#%L` zcRvJP`WEjnMuYjDhG;_$DqlQ*e*53a%s+B6G8)Mb|Ha?o(dg)?j~_Amv&~QoPJpC zsXF)5s;$h``R$v%qoeIT%LC7Zf=-o3wi^(t>?nz%cZ+2!Ku={NZ!P!w62 znWNg|$4dpM+mIx7<7Dii#&#nlh*0M7PAELk?bKZ+-|`KSE7p#geJY}yK)THTO4P~N z%gf8fn3+UzWQs9W)w~p}86hqVCFr}e3aR?dn>R_Hh=&SwB2JJY&9^+?y;=D7N`OO9a080*prHU%)VlrACSy{@2g$Lq6{gL> z)6>S>)iLos;hSif2bE*_Io`&qlzKGtGPc?vkL z-5vH1TnBepsV}S*eU^ONdKdP2>)T+dL@_b3UI*^mgSJ)k(qx#D|E}4~LbGPrWi=FW zzLu??RLxc!3eADXvLi$65p8^f0-^`Goz?Mu$GxHME!^CMt!DKz1T{U;Z??|4*vwar z(Uf>*+429b#uF@7+Kuto(VsFb@~kb~jJ@|e{~<0L-o#RyqS28r>pzRV>?@!@rF6b0 z5^7qV{;V6-I+8YZ51r^oAj~O~11Rc@O!1#KC5*V8*20g7Rr>7K^ds-x5<)bs1=~J> z(yOhbbN5oLfm$IUqJ=`m$XqivF*H#nMWhS*$)9_FPT3nr{;8=cRaI3Q8k*;ItmtRX zOzjm#Ye#N3qHp@{6ph)x_qg45<+Sa855;eFX~||yAJNoh8dAAW&cLTzf7YA#&Gb%6Y#zAe_=A8%uSe=EmuW926p@t5ee$5Ts;{;Z;1YBop}^ zqphKY5B?+5$}HhIrx*4L{1T{waMVX2>{;QhO=$!3V3H=z$PpoQSu4jTr>7lZ2*(*i zw!S_-MMmU^vh$}e*@o>7_yqZy?me+X#PIMipjToQA_Nkn>v}^z<7RADA#=LQyeAO~ zhcU?il(ODt7rT#($F+l6vf2!4CZStVeCez5C|UGCxjScIwCCEbQJAy+9fQAMK5?S zbLAOu#wR4eU2I6OGBD)zS&K!}5(h2p```U8raEbU2Sv;%ca0YddNTo>(Sh zXi>A=?k=qzdm4xM-XR@fq@nekem#AYTCdKw^uPU{SkAlj{Kg;r4n6SC=U2!OBZTYE z?vV&%caj8@S+xLj%=Emtx8JzvSxtMDEG4{mHfa4XD8QMk_Pv%`*lZ!y@A0*rtDJ*NlB>G*Br-`6%HUL zJAFKUUs16!W|e*$Syf$aS2doUed&~XgphS`Z~(3$8EY1tk}`4H=DIHr?(KO+&jGn& zps%l_r1YVoVQy~jA|s>6?`dcW8Z0`_=|@TW?f{80`KU({u*Oy{X-H5>NNH)Qnu^MK z;vayIprNk;W=@!qvIPt8FaCJXSwkb%QZk5!SQv|?7?_x-hZY{PQixlbxK?zEaxN?q z(HW|@S_MT#ywD&vB>hPsAd(5p3}ie|O_T86o$_RrdaQe7@rvh^HWRyfvsAyzc5S>0 znR%W^`&HLN8I&@YCLloEm(I=z)JFQhBZb#$kGJ|1T0gNuJ5L2{D_-5!cKOZi2%rpT zZ~&PvV}367Ws%eK{`vd289gyJmU`0@T1zSn9l+Jp)YCf!iq!V}+qZA`Rx5k5HLf;% z?ufe#v?4nP$C5M$2Zy_ODjTv#a@P=;vD1oh{DV5+ZE-O)=Q#^dKtoX*i&-(@(u42b z3F-GtoLnJ^M!mVVpF2wwQ=rCPAoc9+UQ<@}Mw!)M1isd3KC%_YUWOir$Yr2-s1XH?rJN-}g z7YenD0Y!^@Z~O#^46*X)(IXn%DQktZ9)D+ZQPi=hu#f}KtN(7XOLXRg+tNAQ+ssUi zkkD4D=k(IzB8nKp$vF=w=%&Z2*G9+X9F40j*!}(e7>SK9rLYGeQUQ8uX!H*chYC#B zxR@&{DtdZW>ldd1vC={RjQk$yrh4cVpuDHI^K(?gjuwYcM z0CY|Pz%m1CVxX@6{MD;3SmpFDq>P_kuZ1|-am$q)e^3*n3M>&P?)>@{+twb#nl4~2 zFC){u*&`hQ^aD_s=Wqwxq{dE1=p(<<5mfIj4k{ES2g|ai*Wp_Azn$uj`9sT)nG8_) z=xD0SvDYtO{`~$u5CxNRsog~*U#oD)AEqAI$w$AwLH~zG*&=}213U=*(IwpCe4KCssE@G3Ec{}TBY94QP ziNfkcMMsOIbaBU@!VI6CF)LB~(ca4U|rL}Q<& zcpc-V)m1v;AFa=5Aqh-WI{{_N755Bwcz z*%@|>FWPzyJJ}|ZQ4cOinv+q65oF%UYNV=q?q|?C9rKP3Sd#w4a z6jvWGe-db;X!(AE{#l$anmr?XI*nmA=&@e0(Ek2@%8Mdc3Q&!{EiPKipx)b$xdP|N z#l@x3=e)Ie509$i0cGTiMFsTb)R;^0N;cBnE|aus5}6|_%uGya5Z1Qu#r==OFqZ&! zv9UGTi`>oWhkZ9*j12w*3>Obw_|iZg2Of!mbpWnCQ~fnW(BbcoiAp)?emfU%z?z(D z5YTMHfB~}MkX^3?WOFny_^)5T!e7ErAY&L**$zRlLSmMz9E%hHSo`m2LE2q>D$&IM z8Oqhu^Qq+<4svlTKL}-@54T~`5)u-CI&E)lHS`@1B09r(@!~bB60|w)ONC|U zUUrLO6lq%)NhylhQ zt|zGR2H)MWN-M~oGk&5`zF#^z@(T-Pk=G1sP)4b_uf<$~6E=@Fd!XTu>$vnnad9~k zRsjFJ*;Kd6_CD-fn0gNn5!{#d_66Wp*znK@Jsn=q`FL=CjiY~HAWEL2ZM41J3h;O^ z+v9)7yIaO7qE6b}@n@)6?5(YDA-hsU)w23-Z6v)QOg#o_4G<deu#X=Dyu8Hf z3XT??VC_o{Yc&do1Sw>NWV%6Xtf)4paMBe zyr(?U?$4_C{CzU@+dnZro>O1YdV&V0p{XhAFiuQntAJu-lo#0&h75;p)8&rmx_nvF zfPIK^D;0z(dpkQ>BoJOuE#y&nV4^)v$qaby67hq>owdQ~8t9b98ysgErz`}`B5mlh zmAQauqjhgu9x6Q5L|&rUUnuGu7}$IZs;u19RFmXHetN;75Gl`rvxa#DB?2S{X!Ycg z-rn9S=~Ag4Gh4K{FA@BWpj&~ia$Qgmg>!LnIbBiQB9!i|O0@$uta&sq1!+i!1(5T= zdd&DAI^4R2VE%ILwk+`Y&8A+kIa$1a(sY{1vcLFZA?U{Ol&)=WDKEWorKFxq^>rBP zO?fp%ORvfHc$MA1liiR1pfY+v7FeuzuK!rkg;R+I0uJypT*yq25tlcvGe*tEEqRW1 zcXaeExq%3%$sPZ0XwfVE`SUJS4kg&hyvLwj4>IUG#rDFKdGH#IfI;RyZWVpyf8Cnh3L`i+lkQ&XAO zo-7Ui000Wg4|)ztu#cA)8y>iWr>NKt3y_~K;~`sxd60v?Ix*2%!5h`==I)+@nY^s} zIz!_ZFh~iCmq+6E;> zGhgfD@tPCV{3IO{zoCu}8{U{ZTS;d~NQMRnv-9$J;=lH}&i(m6FM#N@SIEJY(yrD1 zr7BKP4#E{p}J z;Shh+QhTP*KWi7})Otc%M2C8>*Dj1tz(#@wOoTD2NBW-xZV@KTE!G9VV8k*1+QC47 z|J$>fPa&nMrAw)BFaaVHXcM|i+=7KUn3X>H8a1W3b&2L~r}tp6ZtTi!cNfIcN^-bQi2zFW^5%t&)18UV;Szf`}oAJYED z>_})ueAw*1$)jDA@uIl2VQ1XPb4u8}E%Mc?S2HI&)mwfhP>i5MP+*JMMiN*|AwzdU z&OL+jm;d3zhwAFx94PZ(LFi7G{+B0xYy;Z%*(X2^u!D3`B88-+{ESXaOaxc}fDc4` zz~VhAqWpq_K!`Nv=iezE2{>5F)6>%fb-~!!xT~uR3e^19c;Jgfl9VCjF!;UweU&7^ zC*m?+hO%7&r*hzH>gu3sQJOzq9WC$fR>ePmHM|7mHE*Z5xVR%|*l*u10x7fyMGSX% z%y~CK{puqq?l?s`Il0G=C2((RYF^EWB`N0)ETwtPK7+t#o}}d}~RdV6`a%*4bIc%EOwoy*6!?>#9G_;&(jy|-t`wrb3tih@D{AVCXu z5czw3o#ouQ3TTVYuy~n%OTO^@ws?15xcX@btG&MBj+(8j-g!lN~r@#uZE0>keu*SJF;hK;ZJx<#JT5XPt z2P}<%QlO3q-TV~Id=oU^YEV%vztZ8=<>g8JhJagILj0bc#f=E~A8(HUMmDT=WXAji zNahU<3y3IyYg{11o}xxjSRYpIPkGK9Zw;vZ{`l_%>W`3!NChuwnz$T|J5xPdJ+NOu zx=pZzyMq{wM2&+;aH{`mPpV!AGV$8A;^N|KfFS>)!?JU7%6SX>tRH@R6(k_#y(sD7Xv2jr=xQ!$6H$xd9kdGqiTDk)x)0QFBz!LH6;jXPcn zpd{26ik4ShzktO!rIl{n7_%1Yr}awP{rlI($q6*&p7ekd?`LxC$yL@rpaMF3co>(N z1~r?$Ei5#6Z=dAliTeUwqyn=A5)(bAo1mhs42+wsxo<;BpEW4cIWdWrdbVU4)E|11 z@Tey^nHd*GnkNE$+}wbMate&tU%XPz9WnOpnwgog5F|NsX7}%*Gm{Q9g7oycTHJS) zl(21slVPY?Z{r*dKj>E;ggl6(rKJ^U0|u9<56h0|!&YR5Pj_~%KsuiZ_~&P2l=|`G zKfport~b`0>96T)85>8VTpvA>g)SRh9%`xL@h@Ho0M#}+s+){nexbnf?Afy$zB~5z z_NxGBXmG&tiu-IWg1Bo<|MBNf3w^58rap$0?t9=s0hSfp22JL>Loa~t01)In2eU=} zK*;{plMc#GYZcnWf1h(L&6+_P_Bt$Ur%!j9 zqNBbSWM^fy3!PB!%pLfg$uOutpHA*+ReJI7ujEr@r z&4kI{Kg^h^O&XDy7pY%q+Ypl@A~}Id?KJ)lj3~xEOR|~4-@$4#Sz#G*g%OE?RFFU} zXp__aSL)Ozrvb*BJLaj#0es#kj=Te@!tTHd+%>=F+p{J zt1~4$K&Nm>XjY@Or>9hn64u0sAgE-A*N@((wx*^xQY~TL#6Yd7Ewk(00|0hB+7!-= z%OpTkd zz}_-}HnCjG6#^5hnIHb`d;YsA>ziij0XqiK^BqJpTjR^yH?00_6Wgat6_4dDEk!0Q z?9a8wc)Gc@e*Wyj^t6<3W@Kd>iYdDh#blmxA2%1h)T3X@$!l~NInSbuF`3?>O9Vpp z4+e5otc$`)&!*nn@(uHc3_1)w6SQ0W2Ja(7Gfg9*u8H5g+1c4C>NKr<{A%l5^qjH( zzU6Xf8E?A=bH50qs3Q~R=cgy+;A23WgW{HSDSSG)$nT2;!OCMmrz}aG$Jup z?6IF;TwGk&!|N?rSP0-^EG;eF?8Gg8Q22rL^OirvRv3?p@}rkESz?w276ymgS)aPQ z=}SsX+*@^zj+@bc@5j^U&!1;xu!RLP(SXqoVY*0jIThevHJ~%-LSHK764j{WuJ7WfhMBsKtMn*tp8=!^e0m}+}pkUhB+Cuk`rnnBm*2QBXS4vQQpK;`9b zQ@;SkCR{Uk?|*y%#M?tl%ZB5f38B^?%Q3Ko1nh6jpJtlsYSAg}sN@T}2|zin0=IdV zoV-+YHA;9<7yADL5aLTsSn25GQmKT=;_@6#zM+Fp*3%O0UDj@249=VOPv)^ zM^Enol03Kp^b*`XJaR+v?JU0b(BQGc62V(tdnDB_%)sim^+GAf2Nn%8>YaURqYTWH zo6K4)Z)d3oICkoKDJbARbLQzO#;jdPO96Q)BBJx^X!>1Urj z01_RHC3Oke8UStl4_ax}z?e7O*LUyRMr(yVh;FAWHn8owTyc7B%82(AV8twxO6a7N z7k3*yX<U~k{e?Y#2R+U#8gAc3yB-cq`gj1%Z zUQCYn2eRT^dtT;ov`#?~iU!%n!RA2c_W;_sL%=Q2Z$k?J&64Np=wE2!5?;Qnsi^_J z-~m)&27Y4-O3H>GQp{W40H&Vj8kPS9ikI&96}}I3FyqwB;)CsmGIK1@Unzue$_z!( z-5MhZ+F}<0=sQ#%bNxNa*kY*GR z7|hHnb8`TW!RkX%%ZivLWUNuxt;`5uP|NBL^H-=LprRy0V?r-j-+vKxtK}xFZv+IG zG$1dZhQ^GHrlBEsAZlRx0@mwR_>z=8MvOd9F$Dmb%!@FApTh4wr>j%aJ{k}d4Pirq zu$wSuxOmUk_Ylm1Q^O*Jp-g3Bhi2F&I?nwl-zc=hcN=$`C1HohDb89e4r^xN^%RW^0U#|=MTp77q+>wi0Hgh zc&CXmk?JwsFOB-$4m761z2|U`nMiQxi!4X)9j6W;(KrBh=g}!S0!E60l&H-Mx)e2u zzYrY~eG5OEC90c6IgRKBes`db#Ad-ViqH;W!wU>A*B)O;yl7h(KB3D0nhtxd`>C1r z!xMky8A41L+c(orSwalg_0oY9chbt{FDYUym`ib3!F)MB^C6{t!>?bnd9Mv`tjnQj zZ7IhR-_SUee%Sa5&_vI~@amu5V{^-SCX8to6(q*Cb!xpDwY@F$}(DfoDV62Go3} z30aTW0mS9y>zkL8bDAvwBeZ}S3a@KY2-;1S%3k^_br|rWXdvZ!1mk)VGhbpkp6%j0 zVf6?tSJ#cp>5nU*w+GYH)|Ok9zKSP(&YF9JOZmsh{9&k7U<95f(e`ikq zm=|6UK^sN}1|^h>2M_uZCrQ%e`D*aX0xa&qTq+`g(V+lkj{58HmAQ zc^EwE9FqN9=nsQrAvP(l9*pY&CX^-o^_Lq)0r79=xmr2l2kSY1BL`)BhbLO!Wp%}NX7$)rLjeS2K` zVnz5>mCvJ?ZVRl-Lsb;<1MFG(xRP2~&-^0G-}!=3sgvz0%;$eH(ylVD&auTAmJ?5g zuLZST3lDi)!@PL~d)+XI4c|8?_PcVQl8{E#q~Id!l8tXL0Vbls`TF(i0|Nt4!NENK z({&%1u)CBLrVkOM)JNKgrUPqV72c59mZ@_sQ%VIl8+)$w)KB(jT~AUzim7$iyR8y! z>-|W9ABVh-G~u)}ZIG$nIeE zvUuILc!=KjJ32Ath3&6AYu&5ye_ih@kknqf?IlMnHbBC>Sm3jlllxTa!1SeeX}%ek z)VHawJ7dE+J$yEf>x=H58e_TTGLbqpbI~_jsjqp~lLpEVLd`0oZZXAKKj$FZ^*p<) zR^qUJBVN<<2bf2PkI@DNAFCP zMC%!q$PGE%bf*`b#pkQ#BQWY4`3Hvr z%;oO5X!a;=&3S1|^lPe5C!6$X8;^|jIeaJSAI&Xv8e+L&vNmtaz_2VL)qh?5 z%l6j_Di_+#iGRxW={7EnhiZwNgg4@JK0emgW#zQeG_0>GI?qECseY=0JIFL32JOFF z^QXtHvi|t}xVGfF)L@s)H3j-^!iT+cv?|lL{$)Mq*}aA2Ad4W96b?#D{;U~tv#RYw zXR+SxsN44)n5X28*|x8ZkLRYzS`|VzEK(WGeQV##c2Y5k4&ZQr%)Zd6o`70)%To2QHOW%O(+|Fe295y19Hp2 zoS*pV2VP5hqC#@M*hoB!4aq6YeEa^IuWG{WGxgt;wj!uJU@hH*-CIYQxX5HELLOc| zOz(8Mg=Ch}xxv}y`>o)LDeo!5v1bsE`6&K|I?Ax7JE|noP3N47@jdEB_=t(REvwCo z-SeVa!XCSfUE(48%Erh0pXB)&w!g{EkiAGVF0r+3LMyX(-Xk>(1a83_Q_zGdf9($29n&6ZCjWFYFt0WfXMO6bTO)+Tk2vmC zki=3@{ppu@c`hr(yqnivBGo|0aHyLcR~pp$rC2)7M4GS3`@zeRNMh+KjqtYEp5TJ4 z4uNUk{?2zkkJjfC98>R@U#=Xpq(eCK{D;rkcn66v#A8=;Dr1ixa_-+3_F(NP=;pI2 zaT=;XGTg6PNUUc5^7a*K=>|{7%uLJ4<@C>Q-w&Eck_6R=UHPrJG2{2iN zBJ70nC<0Oa<*iaRAvj7xNbjS9iGxtVgc8Db8V^LIZp{6i|NA0{kKz-0?mge}v}WQA z2rq{wCN=7V_{Cp+Va9^?7u~3DqA~b~F}pffvo#VVT}vtqtlspTMaW+Oe;(pHL+{9+ zjOX1cD6A9i7TnNvZ%V6;<*wHqrn71bgQ<;L3>Ov!g@=7@i(;nkr<1TmEfJt2$z;;H zJzO#!t;iYm#kUo%7bb+16QH9`C*b?TGDEuX3rrVh=`YT{xA6J0^m?52(TZJ)Z#IRd z){wS(U)}EDyf-ajNl|4PGPZ0-6s?40NB@9Tg<{7^A?01}(f5)qiB4SC^c?{lUqU#t zM3#!PA!(3*UCZmOR9oBJuMbb9qJI5uHH{Q-TpJ8!$=k$Ymv4JH6Xx43b#U8$+Or*2MWC+*qDT>@$TDS%{FirsT{`T!v(wWs>B^S% zCc7@n!0M;i4_)o;qz|E3>AZbfqBaGe=nBqcx7yZN8_d|}E8wQ&wlU65ZFy zYyH#w)kn>@>Ev^FTeeA2&NHSWBVh!Z@pPD?cqCVG)e1Ja+|UXW zS5bNH_#x-Pd}1|ACq%o$@Uk*jv~-eD$_oS5)wwcfC1>2LdJR4qj_Z>_@*>%))Lndz zT*x)4dm_Ta3ZDdtGhb{8Bfg8D9woadE7nj|h@GW*8cu9J{>i4S{~7xVmDj<@ zC+K;9a`)^quQYYnJF(wm9Vb*Cu5Q9LuGx4JECm-He|VEquEy%T$Z+)*lej^W;I&r| z+unJsA--!9>=Gj=f@y@us$9^d=8uIZn?J8Nf9^|3Puu^}uglLM%#TE89wemk2V6Ni zPS}d^Sa><&9zNk4O_xqm{Ih=vLlI&r=rOa@DcQhfYex|Hf=ZVWEYXAscZJsOS3s~> zaUB@(+NgfiO)=_k#nxnXKKE!`Zl64O%a)i#)<~Q6q4m3x#l#A43FF1rv@Mc?oD+4wo<^CeMM<3sJ_H@Po?r>dmX;b{g+=?zkT&9ffX1R85Izb$m0q;#j9X zNH@D8hWYwPKDabO{!VF*dD*p?Pdp1To%~MoBo)60=dTJ#Njcgo@=`{+ownJgmew^y zUF(4YRJ)$=&sc(U4{~uwMAcB#6gn&Xprj%>nn*g~GT!%FIvTaSV$oTfxfo6+?RmH# zN9dV;#S(qg)i=AK!`0$H)}(l91Ve}r$Ri`Dkimw`@pp5d^1h;bb${|D6l@JWa(=er z>Bj&Vf@9gfgFL?`u@Ks!>BzTc3Q@kQk|D4t^1NqF?uoZ1v#{+2>Tc5hrFn5y=+zTjxUAM@tOuh zqbjK7e#YI@#@8N=+g@mTSSIwx= zN_Fp5R2Y+TEYC$Z5rTx%bjKs>A6->w{-~D*&p<5qJWjqGZtmzA!RPyH3Y7(qI`ze? zNaK=jCYl5^W;D0x31hz6*%qml#k52jAw-jZ54^AWoSW(ET=e?l--GsR+)pfi=lB1e zlOSvm{=haGe8U1uG1Q}BD1P(R&0xney;Fb@-;D0G5Co3L;juvAeY0z6ky@YH@HL#?UP-_b=4y^Q42JU zq~zigX}xBt)I{k{^u^BZ^aySd(HgzGxRJMaZJ#xGc4T|cQ!yqN%kWup80pR2@fhPA zpDoy-DlWh4^fRg^yD<48Df%|x3_k3SBNIh!hUKJ?={xVR3|1T1_LUHrQkJ1QGSFYwV2j;Gjb!rWKX2!bQ&bZg{9cQ20suTl?JmHmicSd$vBz5e zo#QbQ4RFyeG3|G)i=AsDIV1juFf%E`vE=8E=KpLY2E4@P-?)94USAwrc}I>5Yu0`E z({M_1a#E7COi1z4xhJ@LIywupv#t?UgpP#&wLZEDL)Jn-;}vV$2{GE~SXs>d$W=<6 ze=T^uu2xpMsr41AwPLhOM!?zT>=Rt3y86YI=Rzux4G;fPtd-DOo=tjS<YZ0jxiLz!K>bVA{yt2MTKJx*)fPesWUY9P(pb-}P) zRy20t%}>D&^UhgLUh}+{%n}AkdV^mCBiSP3-%*BGCpL?yfY=HiBRFppPg7kx+obj% z$a)v#6nWnEvnem~(zhO)?O?^?>Fnp_|29=T{0b9tAC=*rgr>^8>x@bXP5bfvJBp6( zWm3`&rfpK*Q*?~LDq|_=i7T94d$+{Wjft#&?d_hV3=P=@JjT+IjFZ_CB$Gd z^YZfQ>KG#_TgXn+NZ^l<_2vD=iamrHCFbpi#+9t88))-j)6t7`!EE3Px3aV}iv+7X z82WESS9;{MfqMf!E|j`}dQfSpa+mAs{J9)M*OH7M09Dl&o>bY160*Sw>@r}oz?g2P z_dYwD7(R^jzYjBevP=}9)^&aN(o)pxR9xMP+|?C(8HH_lKqEdO)7^X?&o{PtEd^XktDYKCL4{AkNp1g?67NK9looNRM( z0rBaMni`ye@$~Qj??n03?ZPbbQ&fY{4zw&|dv19hr^AmPDZXCtGd95Q5r(5W+7i1M z8q|yilOXU?7(AFf!Lp%i@O;#8^8dU51{2fMRI1@-h|@9==$;XAb-j_}@%}gU)Mnm9 zrRjeMpCGAfsp-~xh(xg=(Q{x(did~RfmXqvKY!qyvwppX`RPVD<&oBv|E}EbyH0yl z=c{ry=_ec$Rs5)XcbgdbbVVkW1`cY0g%k|J-~oVGhI418_BB(d0Rj~iZE`2-1Dq?* zcbPWQkHfV!{@Z@y6rF&jkPlINA*Ovn+W)bNiVEmNU=Re~oZ0^T8tH!n7H$T(%t^6% z6#jGY0!F_OuN=tNZO$|Ddviki0#!PB1 zhl(xxCVN$&kU?%|QF+Is;y920-+W~xU-65e-Y+Y+wq-0VF8$|JblcA{EYu-eZ2G@{O( zE3_FIO^e0N zF!A`$1*qjM3~qd2Q#ymbkS~QKCkI;*C;Yb-&+kW7jB4uF{CV$B>Q6~9@0qynpxE(9!rEei3luGptkP1_(lcFM zD%|n(^z^~yW?xQ`Gr~0Mdtu4h+Q^0gvq4stByr66T~rv}vVgIE=I|qVX~5&iH2;Qu)n+kC^;QaOBIFblA3%18Z43Uo4h!7y z=&>u^?=%v~yU;Ub@LYQOL!Kgp3`dChanik_6ZNmFz#>2`iVc;I&v#rsS*(9eX`t%3 zzwE^&D*Mw+*%9l!wbrk82Rfa6O(cG2loK86|_0J zO^~|c6ybwG796t&;pfZOuN7bSinX{E3LT&8*2A$r1P6tk)vf#+d^8Gd4I?b;Ii@cW=^i{M-8R8c_x1Z&_3HnHY z(K%7jIjPYg{G?NW|18M+wQsp=O5FVJ)5hHV`W#J@sllOQ;VRFIV#d}h!{(7h62gQs ztLoAcw)S9Z1(^l-{MSM@{g4sBZNkLFgv5xB=n{pc5S;z+qk;5okBZKHJn5tF6Pt&` z|0Qx=;-K$^(SgH!$9H;Km3sL{O{_n(jBBSQLnTBHPnQoZ}$eJN$!ozkIh$5A$>+j^F`QZFMBg|pDmhR`r$oNzym7ZM7i zc>&cAjyk#R&x4llnA3zQV!4eX4y`RoVl`LZ{qy0O0WEwh$Acf$CDJ7%r+KG|G9wL{ z&>;9YVbG09Li2@hZBE|EWTEJ9@q0U?6*UumGP@Dz`oIekz(*JcK2nIm)MxM8`^$Pe zSb3Iqd?V{xYfy2h+a!t7AcIO;ccWl3Rg0yYTSp;2C97ZNTD7LqdBJB|pA>cFKM5`_ zWN{qxNvJ6^m97Y%vtJi>CZ!!2GY6Pe|E^87xV*A`G+%gYQCYuX%;Hzqho;R>Y6)j> zpD9}^Mpdu6m&MiJ$p2tC=+Cn3ENz8H`NdYpz>2Zla6R>7#mC3PL0I@w3emn>OzohR zff4IEg)Fkqw(6AQ1%1ye%}Ou9a?C_uz$eqV6g;%&?nuiz>*yqggb*Ff%SuVIn#0-1 zaX28u%F3VE`Si$&?7vM?*K0}`Nz*APp$6=$fDf*^x~~MrNVxy)q-avSnm-WMq%1%n(IJR#x^VAw>4f-v9fp-`{nv z>s;rgcRb(cxz}erZ|*5SAid4?fQ_fwoHfaWno!J?Kjmpy6Wukc?k^oJ)IDEP$Z(nH zuDjf1qVPiZ^?ZQYrvLTEJ-jywYC>LakFUMTE6Vs>^kYJ2edV>sAP1ZL#)~S#;qNm* zi{IQdyLXS2g2HQgkj>0&+Dsd_qIP$8_Y^?TAJy*H`gU-$fhSkS1LSgWC)rq7@S15v z1DwrFi0gi<%lx-kposc`q|Bj$#^9T;pxUJE35{T^S@$tZe zId~69!o;HnPj`3P?;p0+{zkBVnGoW{rhC<&#=d3L=)0fF_57~k3%f%XhNl=?g*Y2eW{a82I zthhe=elXvbw=fbz<~8zrDD6wp3fJSv(<0Xq^v z85cUPWvQ#EjMqNCz9)>&F87Qp*k_{}NKPnqO9t==7kbjnK!1s%;5yY``kT7Xf(1lU z56|+{u7B1U7JaM=`+<@9wYgclK}7u=OI^C~rI3Dp1;NSuOuaA*xiMAPEagqo|G_`I zA$-u>*gjnE7k#|%wM+G*24AY~_M3Tt6KFj&r&}tE8_UbfLJ1b2JjKo4-`@urFmPt;|8#QWGSRG>KfT{Y zdQ8V0f^zf$_Bv2PYA-H+S`8%G)Y)KC8P<3bT44#vNp zNm5a^_+eQqRT^wg`t%;eV30ktlN}E^*qLR~TIj8NO!fQALi&NY?cR#fqq-5$lE>|$ zP|}@lL7=G4gp;r+GzWw-VXNAkm`tHq)L#h}!6RV~=za-en z|2V{qDBuOTF8euW@-r4ZsuFwcPopTQw__qa;D+;@VkOVW4H<}$m3@0z74Kafy18!Y zu4{?_AtsFk;mUPcWaawc_|Z(~?H4qAdt+t*G(timpb_HW;dvj*n=iHiI&18}dcPBP zR#ueX1@Q5JZE6N02H?rgp0vHCkx|8k~?Tt=foIfU^Ip2CN1Efo>#0OgDOq!|$%~axUZ#j;%bwDFl z5b_eZwJSBwpC=S&9GgXPU4LNxKsZNAh#i}^-4`q ztO&hgL!JBgi$^wG8sGb4*;U|)?kqA>&nVehl=Afe^**ys)Z2e z4N-sTL@9{I%mPdje?w0Kyn9Lt3b1`KzA44aOMr+t{g~f5>bCiqYY$w@pFr^CeD|WA z)7oIv6B-c^S*(Y=gg6gGGUR*tgUg7*?b|;dR#uuQUDgXxz|FRC>3wkNppVvV>_q{F zl{~eTB~9xdIb}Viz5YhQa%pdUnFy0xbAPt{nSaBGLvcX?CkKaJN7$7di=Uq#nORsc zA*XA$GCp%JM1cg82&)hmCx@$bMKR%O{r(R}Aan!$&j5I#Lfw{(Ax~~*nw|cl48|r% zmG(Q{o@+;&fjyVL1H7V{BO*F6O+&-N)ng#H0GB-zSiQh1-hK(%@r1;rq?0rMZ8@)v zNnk)}0h4zerNVgn^a$i9z*B4y&jRgVVPR@6kh`OZZ`k#}o+%`9+T(5Q4;kC`bMe;Ung8=<0pLc$t6V)>QUdM`2C}Viub~?oBamLwYpI6e z>eY+*tkV{Ld@Wz%FF|bwZ#Y!p2`eas?2yLB#)bgbg%qip4WkuX1P-#e_b$hx@9fvm zq|6n=h7_kKd?CauHcy&w%1`oaORyc2gVYcBn(tO?I7lIrRJ%P0PF|{dx?_WYAr+8o zUYD#w!3u6eq{vM;JSZg}_+20mzkdiKz7cTlJ8Bp2CNOOQ5h>&)wV+M7V?^Is&ii|q zxZ9I}4;$gTgg3XSwCr}7)_F(dgn$GLY(|XY-m+s6M3;qxgaE@iyu4@Tby&$NELavO zLapA9v%M{$3BwK{mYYh!#d&l4g<*rgpSJceJX4^h>gd!NI};Op7+VFx^{WR@!5<@M zik#&#iV>x#sQBbbl?7G8An@x{;)HCvsbU2c;!6t)yMDtdUI7Ug|7-Phu~>Ig0|PuH zG6#CRjh}V22nCNm@}e@5*cPOb7=b{`Gvc9$Y2N|$Cg`+8PF5)RjPnZ}rtAG+sn|LN zK_SM{d(?Hk;eDaQ+{*!Wej!F!)djIdaCZPNB%r4i7BWctim|Y~8UM*5zz^GMyIZg? z;ngcNSrwHIkO6Z2^}j>OzrazWRKE-zVO5cU<#cx5sB)dldGn?whO2wcI0iI?rf9oxFUd*9j1+d^dmAvBz_Y ziav&_yoUh;fk6rU=!v~LByOlSv>>r99)yURnt zi}uZD>@>~eP#A{P$PA440~I_!pTlH~n~MwV!T3ba;skQdGVOkVMB)sD#R6?GL;^X( zLBBi^sKNT@wr?KIqg>=b6@-dj{Z^q4LfXMjm+cyvvqBlYa0nTL!pQw}dEMy~4n6@qXK#vu zQu7-rVTAOmxYaP_0A-Pprw9_*x9E6O&=L#2kSG~me9>p_f4>gygFu?31V4&{6G%ZW zp;!qLf%;Nk=eA{yHr2)}|HX}LTqc&=(V99Hz`Fx;9s)^PLr)@vn1+U{%MIQE$E>d6 z-!DceD7Z*usHmufSXb2r44%0kHROkaRc%P#RH%$#CTT0;}LMd!p|zUS^gg`X#CNs?4E!RcjZ zUjQyN%yiafdc(lCt4;sT9RiPza%}kgp3q4ys;C6<-4w6IA>C9|S62t=)Qr(ke0WJHP<5}d zv1Lg4RI=omMHY!=+$}SdrwqwP%jQFyc*}QrI+cMNDl^cIZ_PG`S$NEQg0)VI<)F#d zCd1!#T9Q;4d)8y4rlE12msiSbOtQ;C9!VuCADa)|4qE^_t2c)capdH)orlOD;sFyUT?SEw80Y z>RJ5zbEX;!SVG`a$Iyun#tvQg*;|2Sz%nU)e`{lnRyO}+jzHq%HnBrR$-ds_xkq8{ z(ok7|5)H5kI|xJc?gNl4CMS(QPdI%XSD2P>H$L!zm(HK+C|Ac_mbh3WaS+$hsU0?( zBCNkUQ1QBO?xbBf%6b!57^%#W2P$xC> z*9;Sxg&4|>d8)+K^qQHNj7j=msPsMs7Cof;SKzb>HmCL{|E;k2IsDWc277_t)48`jd&0=i3-=jjj|E)(SE$Q(K;?@uKqcZY=J!g;z( z-u9KNO=8NK5K{0mhwxd!;(@*xKG1sEDA}U1Rsz&Pk*^u~vNaE(A=3#uC#?Jq|iYgb_?8p3LjK|BvnNl7|EiK9$SbcL9XB znal(&EUb&P0~)Y>kg1`xZXi2=vM$T_PX|=M;4)_AEQ_0+sdBm%^Y`a@*n=ci6#z#; z4+bSE_}<05ctI~@r)gu8yTod@KB&$t3hGqQ66opb{@PN|yXGBolc5iq-Fg`HOgPs% z{rvJ21ZQs(P&&JslE?c5%uu2FhFNH;N-^}kiIGl?jotngbsansKYaP(3(`cW>?gtN z1NiXvG41l4!uW40uIcFrLmOCg?+(VkkdVf(0Lm-`dWz+-(rGAxpr30lgW1cgq$HSU zncG4L-Lnp}P>$OLAB#zlT0r7A1p(&kTfsC}KfvRGq7V8h51?7gKPPn336TH5{0EFg z{TmwSoi7~BHRJ_bPQ3q30}Bczpw9v|fT}&fS74S3)y_*iZe|j>{B}}Bd>EWS-5jvp zN-1-GICm=;JHqfA2*FIo#1~<2p~MQPzP8|g-U8@RRH?0s>s~g`e(URd6qDpa{vj`$ znt8eysUw$5`R1d@`2tom%KijNXEsnmp zLa?pEN@Naag2Cl3H_aJDZ28|mp&L%B^@y{wvx5s#)c%5@VTOo(8N3T;*}DnA++ye@ z*}L4}P=g}j$r6x2^-oyWzifRSE*L_w<+J*(ciqTNAZA1oh*fc!6mr1C zSbl61+9=p~Qcw>j-0P)Avl{>kZ4flWP-7j-RBlD|oaHzTxLIh(?|?bvYx`85E|kN>#(e2W|SG`Zx9u79Nlq!8(Xn#AWi}6~pNjpG#N0=jpkpw>s+lbUgBrM9KDktMr3W`wF`u9_yj#r zp{28`)RchtX!z&Cnwn#fC@~AcT6}%*Q?9qV!}?P1sN&dFxt0K2mu+k^yCu~Y+;DG( z(=C?p(L`d#5KTtpgX0mbXMQGmwPWgp%QeHt(0Jb zj>ryuf*lM7ST?r3;r$rT(F<;Th4-84#mOR&ZF3uZu`m2)Om47UYORENTjF(3-YFa5S z)qK`ae=DxZ)3tHztn7c}Am4kXhm!2Kc2ArEcW$@h6Qv7&CWJ29@!^4hka1$JJv9Cl zQHt-0yiX5Z6}3Rbdh_X@-RJQ5v*mPn{Z#zyUdhtL0;^E*UiU^O%B4%vy_XRmltRGtH)cupqFKWdI+>k_qs2hS#GKO`sc*Q(+U5Zn%2!rsBb z@2!^Kj-eJ^)*o$nL_5vxWIj!tM#ErPnQE<)gJ_zVkW)}#HxV(Uqcwv2U1HJkbY?)~ ztjlm-4B^4<&}w1P+1Mbzg`M3`SVNdv@pJ}2%L?KcXm%ir%>DXR|CnA=E?f*DgHZ43 z7wxW!`)*#YdbMFfV_m{{ZQnunqvhwqboaI(!HpeSY%3B%wcDzj7AkevZQ{Rj=!KQ^ zHje*Hg_d3vtGp6g?0r^t{~M zpJ2NI76Jx}imfmORA(Q;Ai9Z~f{boxhe5RFCW{Di*RNgej_kSSFzIh3Z;T+lP3r{7 zcLrz9N$%hHHFTmB_I!AgzEwP6Z{%I@y?c++{kqb{Kf=s0hvN%7)-5*C=_F}v2LojD$&N!i|g47 zcVz3nDl<3ke@OA5Z7F1Yj*QIvId)cSHC5L_o%i1H>Bm<)3q2<@!9)Pa;2@R{f57x^ zRF?ByWVze#P5?FXpj32~$QbjHe3qU4lvxx!_2DPH)Od4K2#OX)ttNB+^VzUBj*l}3 zsEH~HvFFk;a9n(Z(hO1rBxZB*&Q5N_`^kO#9A%`;3AB<7Ita7L9lo~|i358A&C`-Zwg(EU)I zfD`Kg*LU2*HaDoqgk!v-{_IHJj#k^mK%(6XUeV)A{p;MPD6EWgtf$KcFD~N!&XJEP zKDj#Po#C`${bKJ_G0Zs?rGu+l_aYt#(PGE;}vf2ffrh zYM)LBRa|BWXm?5RaM50dW4iPhIa)%`X!6c{T#uHt_zyXa%(iCQqtVH@h5bwI;T-Ov zJ&*91^h_s|zT|MPS$V7{EonWAnB9xn*HUFw6?c()-TQ_&^Hq(xYWes3g+2uE>dY-< zj8|ytgr;=fj%Ds8(chS43;D6q+@jM2^Fs&Wfv-B++JIh*(GeoJnCQ-*X%UWhP&gG9 z64HviuP{2odeaCNB%r$=ej7^>gOYuL*_UP0Xk{lsYA*D_DLpmG(D3EUO(CHx2wVUFn-j+CijSjMRY0AXUs$NBq4CJq>em5`9Z*K6;%@W5X*^x^ z8Hu5yBm#OHFNNCe+hJ4A;OMXxf6Ysr3r1|*kVQO}Ku29zC;_9#e62V9qO$Vz@*iSu z+wkd@cW4_JNLSUg64*hOeZ{`^zto1nt`>P0r* zfk%Q7zXBbO7>S9^5?Jj)fBSgKGihR-utaM5Fd|_PgqA~J^28${bkfDnctv4P6696Khv6wbxt7q`c2u2PmJn|%3` z7}*mux=_D*eZ0$)D3*8l7bdfbnka_328P@cS2(sLIKhIwSOCaar<@N^j(T808KndU z*UmBREQX~N{ww5JW1xhw=}}cyezH=Kr_hzRDk1cKnEStK_$@%`5>rw@Gk6!w6$qLy zk}|h0iB8XR7Z#%23HxsDsDp1U45>j{ex#OVN!13A7&hH57?pp2SP6ZM8IV|mWM%(0 z+3Jv`022ZqL;_57<_*l}S_tFKo2TGv2e}#=Mh%%WkN8JX7F6XtV1(oWOAYQg`X9{E z5Fi-9ZnB3k`D-6^!jGE?M1g7G1u+y3?W55AC&bhFFn$DkJZ^FEYG_sA{nyIQ2$+e} zx!#|zw!+@sLF_$De%9tay@`^vk#W(u4 z5?q^!w3)Tp;#BX<%F+Pet8tcw3xCvvBVA0(I$Z5~_G(RswKu>LkcdSA zrGKK&1ki#y^Oy1&I z&H@aBUfe_3@PJX%86cu4FJmM;)H4`I^r`n2lYn^ufMDQ1;0c;}k+eG=CjsECmoNyq z@+Y_-LNANjS!U;dl3+NARKblFKcCFKxR&|EvL&1(sW)#X9bAsgB>Zo|Z7Wi61Mu<6jVS!P`q1fw&p~?v83neCtDbebC%H_8!5)%gf6L z9Cev(K-A6ac{^kL{%FbQI7^Cr#578UBBJT{z($?;S&b?_-Aa*A1HmQZ13U7k^*JWz zgAa>;eVFC@t$t0LsXT>4Bi}+;YbI+l0D4FJA6^7D&1< zT+l@A-HKGZg*wwsI6r8Na7PPB!~wxU`4oT;HcyvZe9S=4C23Z#U4V8p#1>&dcSVp0 zj|rF$;MR$Y9QxKnKqNz)fj}U+Q5Ec-85?^G_h_q`C@lngJLm*VBurrYf21V9!-L$Q zY;0`2Wsq~|3biA`|72?hd>~9xHY6kFwm1Zoh3r~IlwhNX+5Z?U^3QYvjgK%a2Rlfm<$w?Hc&JlY6SIPrypb5yFT7Ovd4PgGxTNX91;c)-BTc3wgs?S_Iw&q|J=n zJg-~n7|4Lf{*McrEbfvrBkkab@mD{lJ`OG1p=qq~x5P~pioA=3-e~ap_)~+>gx;4i zvl@+3-kBPleDw!{TJp+gF2PifXBs`655GIjbl{{sltu@ z801s>TLgt58Qu}ffomV6;93F%{KfnsOaoaVb7+}P((64g8uEJ88w`sea-W<<3kYn= zg8Qt_6-AHDiFGgJJB&1u?+-<^$N<&>d!Y-sTf=~d0)Y#!&dUHp2G&|c7(Wam-NCU% z7vu_P1h*81K7oJMxAMs&C%Wt^u0m#Z7nX~F0ACZwGDCmK%R8ZMhW(|4Y&yI9El)rrG$%IG+RvI`-7CaHKSe8Jd)p`Q(5-!5b z9FB($e!7D~ceE0euKEdyiyuMo;6%dd7<=aqPSPfmafwkW@UmHWz8cIHl>mxC)U%}N zX=sMqhG-OP>%r(4p%S!F2UIYh7h>Ap$r<5uc^w_s?|`er1g%jVe0^uZMjpKHA7l0r zpN^V%PcTn+!wG<6_<7Pz4G?@(;DhTStZi&4C@FnzGN7n5m{w~*cIx+(VghRO$tF?e z+if!n*dQn>dqR z@ZCa`&sd`zOP*o=O&pA=6a(*MTxJ>pEokN^B_ji9N*x#WZ1mDR(dEls-@ZM8aDmFE z@c+WgFa}hC3t$Vm1K?TU6JE*6ZuKT&CJTQT*>Xh5qyI8J{k?rEt4foX*6D)Vs#c_G zo0=m{3#H=f#CJ%d;)`J70ToGbSXjzELx8F%DA-3Iad2^wk}(2=k8Nk?xb9W^jqKN5 zu|+5!=h6Yd;x+vuCbsv+^{{HU1h6BR(*pDg12@3hA@AqiNz*kkse?f_xL!uJGIy0H z|HMPec__)r0a3n+_yblS;oJY@rm`{f6Bz_`-yIB`fuHdijw`MP2(l$ph#Sq(cd*cH%7Y8?v+2C%!wlu4@Fvy=M%{mhN=<= z;q-Y5##ai87C_{HP1bTrD>A3bxCE3rNEM7-6!8@2EO51qP$kVxCZQ`rUx51rsde*# z0fkc~W9kaXNnlKITS-Zjn&x|@6D@)dZZOLp4ym^}Up+X2sDrY10+2O$h`Z$`iB>;j z$@hkU3qWc*J5{$kGKtIKLm^e*A_L1-mDMH+IAyCi$*iFP-~12ja!ysHtd)b8$ENq%gI^jQdef#kfVv* z#oIpI3;CI?F)7vgFmA&4cYjgqDw%9ERfuWYChz2mR6~>5@rzkr9JvDP?7}za=8TpC z*bG}Pxn!+e6IOS$Sh~yN)$5cxvhm(--wfZx4E4&o4&WctutW|?Pe%vm_3Jo+wHr0u z-*X;KR&9fyjxU({wN7?Hs0Gg@i0bg2qDnDkDkEk2!F72iW-raT#vZy2=;aVZbs2~% z5QkCML)}gP{^T;YYZxqrdv9wT_N`wxVQpZM?u?3&5;%Z4w}*#^OAPja4bW*!)rn0$ z*=c=vA>+079qM*46fp)bUYF8327^XWgv`H{J>=iDmZBTNTx7CUV=r^ ztv4b%Aq>s@V2q+Ljw5u%96fM)a~c@a(6>S7(DHd3;$At=v|AT%v_Mqr4Is$@H>v>~ znc!AK;&SIHiNE&}DjtPa*}CE(uw{(E$}PE$*)+GqdIjpNEhDBjrAY!~K0SD2P;o4E zzhqU>(TQp$RVSs03ccrWBjq*L6ls#=!ljm>(j5CmI$YV}iHotA`T-$%15f%r8WxGyYZY<#Jo)jIL zw9OH>c~2UvO78P!D6(PVlhrdhE7Yu_nDNIUL<6iOH^X}0BWNb!PQ#brJ`Wpr;0GG= z&I8a|Amf7-ljapgZKb%dRv)nUZWN~sl2w;azVV_;ZsZHcZKz$PAQ8F;e@<95=pyvX8f*0xS{?f=xd=XXHXU zwFj;))LJOVdw2*fpHyJ|b6y$5mZ$^f4t}9?kJK26w~l<7Z$mhNO$|FB ztM8gk`M2_iV4AKA7ZBuA%@JeJCEeAi+l_qDuzm-~ha^fR%o5?h+5`Mj9_P$hCQn)O z-^JZN!e}_1{q8UDUvH*)M-Vk*hh=o&QK7Hmgw&$QA>YHXsn$kuorl9$bOYW#5w3}$ zr6Fd96DTmp1p7l{ z?$i#H!7dn$8Nv1de|38*fCK=~hMA0MsVEq$0z(7NM3cZ1xo^;hqdZKZySsWig9ENx z_?YO>C;^7i^b>c0cmsY9E>8s56^s|TcP1&8nA7EYRAh!eu46oGkY={3gD(eA{4n? zU4I&bFlbBvux_Bd(BWDtMY?}sr-l5qk+=Mui-UTy6BxwfRFcijtcB!DmL zgV^IcEX%?r@V3o9j`O%RzAEKL-EHXtd~;v~iDmS*nKeuf(N0n2CHNliMG%S7Io&YH ziI2KkjV4>@AT>)UiHvm;R`r$aq#MxZOJg9~W$5H=!Z`}Du2b!vGO>45za#g%pQue* zyLVGL5H3{DRAJle7cbK|zt{nT;9LL(!MnB0uvkyjD_9EJTU}zA2Vfps>YHr$ss8kj zTG5CEn2-thZv(wwHO>PZ^4G^dw$E*YWvYA}>p&BqAz;icD6cU%$nao+H}Bx4HJ}Y- zw?nwM=om&aK%(tm%XzNn%#)Tb2xK5=EZy4i;ljLvyv!efxevZmv+YjahEoeXXVL#S zb3V_&pVWY#J(2$w=m-wYfnjmyE;B_V%5ydcjEUlfnk{ODJh))LG>LlerV8C z2shZmZ4lEyCr9x&QHHZGndJHEFq!5dv)_c70_av+4(26&Z5}UTP>$#vB!AI%ArvEN;yxd;?Xnz^Njxi*EXXJFpK-l(FGqRAte@awoNU zhVJFeBbq)kJkwt&i(jyFe7ydHjiLzGRBrMfO!a|`4RsVye^*u-Y_fju9KlT{b0;K% zn!wcfvW1OMh0X39-DJ@CV3Y&=FQ|EPjN}p@=;**Pg;*#?mxByhmf=HU1!fyG?2y2L zNC#&%#{+{;(56ZJT7vf2(ZzY|Ez>NLrn$?kZ4&;j?aIC4)e9Q)#Y0sNL9|enOWBS+ zxm0=MFkcr--cuc|NvEzUqet92de3Lav2Q0CwQ&2_TY) z`iKnleDFB>S@*P+N%xg&FI5uj@x0$0PFtwwOryda9*OxA?#Vpq$61EIulJz!=3BDF z4Q}x=H+nK`x%FOAdM55wUUAX0knB3$bIC~%*_L`7-Asm?&4=PMCHZfoC?e3Kf%XXQ z_?cX@wG_CEruQ&&wzf#NvZ!tKs_`uUz#X~k4Re29U3H2etWqfY1fLr2*i&aOBUB=` z>Ym%SOZ9>+1VWGjS7vWZ;AKNxh3jH~#Ry5s!J#le6RZ=}KX9!MXEwKHi|A-e*7ycx zO$%6>8|y2P%lO-}%5lpqNt{Oj@F4quUEh+&P`&5 zbZp5j_V=JOo@&9AGf>C5I5_z6<-23Z-G$Qc<~7fL(C10bg-3!lHbLBa$u`PCddhdw zK?}c)En>Ll)AAd#T$`513YNrbf+H~s{0HO08*^EQkzO|f2(%u?vBlv~+S{N}Y!R#I ze2rfVrZD(r%VB{*bC+2pxvIBZ4h7|C*4kBi+D2p5UaDy;l+0%_HcUbgh8UEpi#@&o z=)_*NQ_CKaM{ou5I35AF(;-HiOug7!tYpPkL4jj=2di_3v*}Ig?mtQbGM>4ju`ZOl zW*IL_?8i3zB1ZBeP0GcBTLp~WU3>F+B|Q3>R|BgTep&@Zdg<Wt7wt_S?{|1 zn<{8xSN=P1_gib0U4JU4Qy3;fcPnt2XNEb>VMXeP$kwQAseSKKNSGj%i918f2nvdk z%O`_`x}B!RA~%G`o_=4omvXG6Q-a)5hafmYhnk{Ko%YJrpQadOP4*;=)R}`dEL|q; ziK`V@3T0aN#bld9a3Kf9Sg${b%Cgm{?jn^TM+zNQ!~}7x&s8bvDPc(gJ(o`q^}moM z#|hpE@K0GC^N3PGLubg6t_qkhPQjRXP}B0c?y~t4)z$y_9@C$h)rn+rh&V(b&cp4Y zfoXzwTyqWQ^2YCPI%`*$BbSlvetMjlzZ}*TI$pEW?QbM`7yr)%h;qvNb5}3C^=eRX zPQTA0er^c=jMI-BqTSJmN~x5Y&tX=kpxH{rkwV%1C^9jOUNqdH6(qS}OnKt9By5P0 z%}ZKlvm9YeH5SIi|K1{}rLm>@SL&;2zH?=VsUN=#3eK!1ymhe4h%d+DYZy$$UJTPe zozAb7RnI1HMMH3h9Pnb_Zx5{%L=~UejOhtu7g2a4f625p%v#F;BsZnr%*r+Dx#Y5S zxI66MYxIcfo7gp{S5zyD!pg=6qx46w_h%%%O_+4n<0>c@Z_ibkM`W!~9lsXe2n)ML zGnM<#O^IMKjXvRotKAoQF##gI9Wx>20?>n9rKl;X3+5W@2^ac8&Yk54pK zP3-Xhf~S1XF*E~-M(0PWgwqt!2&L~_?HBdkm`6MPfx}MIN%<*qG8N;|)4QeUNTCE$ zMddn!Mv0W|W-L&hhl_hzp3#rAhdLY0e<%Himh$GXSWE%v^B zo-5&{I~T6XKZt^q3Gm)1sYlr{{d=S@kAosAp6Yn|rzy_T`J%CiaLxBpb4Hu3qvNJW zv{Dm{g%;KYcw`(VXoecH1TF6o`Eb8`DgB>-n%uoj_Ptd;swtn=P!uZ`plUrW8UC^c z^Tq7rAUxGZ{_io5?v`H7v-1>|m*+)atf&qs9lr>h<;>279OsO@N@+;tV#<~eSfM(< z-0?H-d{xTLMnUZ_HF%iK1(A~#{cdZd!ByTOuADIJ{YiX|^!YUi%;@6&omAVnam-_4m?Fh9Exw$}6TEf04EKuRs46Q~JpP>+PZ7_vUp|Q5mb1*cH+O}1)5h+*E0?C{mm8~(>%Te; zU%AUF$d9f43yspnS)-2IcWsl^QM>sNt1XlQ!d5>y34&~tuCJZQ=BLdy;=Syv%=GXP zuGPUJG;PR?BNmXZBU&t0#m@=UDwI4m9r>wOrK`l7GZTy9vQW&g7;}mC<68@fcN}Jo z8d$ucKuX?h_bmSS2rYX<-Gh}*+~~-&_i36UPd7r!CR5Lrac}S!><`MPLN_1i)S7wF zUxaXpeY=E5UXO(q>5EFdd%+)sx0M;q%{~@I0Ki zQYb?g479{)9%=sj1czWVgv*$}pY)ZB<8Zl)SFq>s`2o9PsF9KO#Ww=RxQ5gI)?$sr zE+WnQVhAD_sN8K-AQsQU-f*uW0Mk}hfX|rh-=`s340%~0*=NjAdbzAH+MU;YH_Ek} zE)Bw$9z(L-cjd2sD^Z=r8vIjgJtU3zj0u7-X#IUUO=jn^VtGgiF7wYk>mR%HH$3z< ziQ~w17JbQjB>6yq)3Qk^ps~vRcH|WE`IFFVf{a%Jwb#81_Gi)*D(|%tb|W+0W@^Q; zv1Fzn*?5u0OJSA&xE*;+2)D@9$0z7sQRs-NnYqHf;r!vB(}Mg>@U3P!ODFe@`cf|L zxl_3yGYEd5LUh0l*7duZEJ1?Evxsa03o`;>_uOR^`6BIB>9!h#o@Ou`?cU24ac*u? zsL=7M6Z$WOK`u8nz3aQ_N7pM9!l&58h6n;O+$S%T?g#kKd$8F`Y}igM{0qmJA%RVY zK!lrH34({e72nJ8~6jFXA{zg*G7J0J*~zO z6LDEbo?ioEv!{^2@rN_nTN}$a%2LS$s|1JL+J|qQx}BJbu1V`uoV@!H{D`DO{R%hu z>b88LyfeVUlKUn1_FFXD@|;xOQ9^%3DNJku2+@uc+u-6csr#n)>3M3#G=%`i=+gM6Hico=2JB#aV)3SJlRrvYHHEgpA z&KtbPi7`B9Hlx=kF%>+xKy&ouCWDR+T&7~eN6CaKN&Dj;zlT1=^>spmZp}wR;|~T` z+QjFKb>7z6GfYbdV^-ROTEnJ(#7n`YNaR)TUo#i~|z-#UK_uWaT78BwIqcY!PVCfF@ zG**qX_N58EYO}e_=cc@RCm^m#_fHC2yNNzBIPI%|4LS;A>ZM`4%B7%~m z?Rj&)ixx0Q1R33=v*>@CpZ=ve2}~S-Pgn6ii*7lIHqS`=y^)`paK`5IN-yj=%Ze-w zP+@(gX|SuoAK>&o{~Gg+B=l?oS`8r`PzvEg$lDoTHNsTP$BK!2X0-?Qvt z;W^rLS@+{tYTM{Eou@zN(U55`K^Gh3l|%j0vtO0dq^+Yb@x{hgzFxaYCUQImJd!FQ z0b;o?rjMX41YKkm?gL)uj9ex z%+sP0yAz6UQtsv(Cmr~E?iUS{a#95SQpb^xO8%27<>@LvZZ#B2*W#^dTKX6uTDSxN zXhvZc3W|z7>Eb&;%d9EkjvU;+UTyR*Gx|k1hso!49%ONl`P`?*r}Ns|FX$kSM$~b* zYX3Wb^t*EUp719NJY|{Ko;sU4$7M;ZWVBC5B5Lm$mpvrV0^LhiC73`+tOA!d#YwE_ z?Bj~v41#hzgJgzI_dy182!f^>p>esJZsbOy>J!U?#bgSo9GA!Y&&IAF_D4F4|%APLegQ$hNDZ$#95d#eJ8N#&DY}3>NJ|u zuRk8QXm0Oa$J0T>CH_iqHI{ck)bI5^4LhM-M+M*1r<@cgo_^uROjKpKuKekTnRNy> z!YGTkeT*U4&TiOqX)zr+xoi0vEX!XYvBUW(7j`<9vh>I_9_lYBUJ>7r)O9=bQ2daV z{dq{l&jWo?whwsP0j{muH zzI=HE%2za@jJ^Lp^iX9qrZB0Lm%11o9iIe!W7KtFZv6BkoU?1K<8k=lw_blNsPO)7 zMh42XTXx4Q>v`l6kp`rOjr#m-9X48ls@{7Af9}XEb~84$%#?cGeeyGtdDN=0rJwxY zf!i0G3u#>NJ5v137te(jXf{N4BF0Ym0t>0*Yj`-NkzATuxIe=+(2Lg>O6c>ULqt1Y z?O(@L>sg;H`Cv^!3i<=cn=x~t%8B{vcmUl=YxL3bcDu>lQV`H?q5F=M4%bH z<0F`6fJfrQ^S#HMVhSIL-mWGi<9x-pab#t(Q9C?Oe3_sBQK-}d*QF27gH~mi-kqqv z{@;65wtQ!s!cWa4-TbB;<(YMyv(ZmG{6meWvGGhe(O)nl-W0tzbt>YLr|{nzy@Hxh zcIj~~H7-?+$VHphmm7Hx=Pu+QTy`N;_?4=5DIzBQoIREo35=Mn`B#Rg%|??2@=nj2 zaXc=FR0w=hcfLCxLgHuKYIgSQ9>R>l)F|ZOrZ9E*pEY6oy|7i>dJRIDhLI5yr&8$qYS@!q=T|l|xn;Y-sH# zGMECEgNZL;6Q>+G^5Thx#rTn~QkC34gaHe&0|tDg_1=#Or0D8%xu&YiP8JtkiXG^& zRk}qI_q}_LuQD4U9K`8-u4jLD%#vZ5xoC4J*GDcvLc~Ssu%Y>PC!&W7Ho3yj71a%H zlS{f_kTrY$E3O>L*KA(mX1BNqo~XC4G$mp%*yJ?^YUcW+lbPL6e1YW7c|@%KYs|;q zx{3ymC`{G}kHkqzdAvw6;G_!a>^7plF@LS{?S$A+kmdHA=f9TDQ4SYxsqIIG?UhS3 z_vPQEPBdSz1T_UAvB|o&;ASd){JD|32`_Q%pK`Rs)K9c|_SaD82)mAmSe@``v$SeZ zOd1~Aj6|$@Z}+?5c?2=$KKA}AYVFq{briI#Df1dLQ2fQvEb_Dd!F%4W9ywP2K+Tfs zuWjeOSA@|Q^}UD=DL_e8qY6q#a}Cq&l&`9qYp$Is)&FTIa$;zv92FL0IOEZ~$++JO%kj@)+QR$m$1xaXFa@8AJbP>HB0e0W_X*_ZMK6Dd;GR*l* z7R9{F*GXHwqUPolhE%SKlFc-VQ+X>a6ve%xM9ewmKL`Eo)rwpRLx_3JeJfTIuq!P_ z*E*QeZg$@eLW@n&ouk^jfB9>#)|f=?d8wuy>!NGT%R8-hXmRW(=mvzm&$Sw zHwHyGWB=WAqqFH`a^*3`-+B&WE>Fm`)l^uRKf5utnttdb&PrGnbVvOlc#{JvTwS{* zoBoShK^bkY>0gH}2wosYY;wa75%Wx^nc_x*bb$fhfAQ>6P8!pq^1!U`Mf$fFb@Mrh z9v)(wYQ0J?JzIU;k(@92FYmom5S5oDdOxWZXDO9vZ?S*2BLPiV?@^{w(Af=>t>CjAlWId)Ka4dkxQyxJD=X) zxG7!8rABvHy*W};$8{p7Ump7b)8H#RbBH1_r7RYvf{`Nq-r|4zpQil1f4Hu@KFlDY zZ6|tWS2V;SB0_-9Ocjg3J?r1l@m_|$w+<>CK2AJ2nM+PxVGThSVuf!tBVV|pGxeo# zSPHCl`YIOR(nQv!8XyEhp(+dEcma0wuU?l$m_|Lr201cQlTdTXGxo=41L6Z|lZ6pM z*w609XIP|YtiBP415=St)ZGBT)5ZP^23(i@q zEQ}JZ|7N*v-NJxRb=e$$@ifO_gZuW&Opn4j*ZC~(<@I{L z^NuJl@6UJP%mX$t`W`kff_hojJKBBu-+wdJs&b3-%jfde zK@V~0$%m7b|6UZGIWPA9ng`w_B+qV%M{b{+7fejZOvU?6_6xq^{?5 z27hL;VaW*7Ser+ei|kMKXujsgw^CHg;`bzY#!CP+agGt{u#FpSljf0xA3cNymp_{X zqkW_5f=~_h^R6YH^iy+d`6vPi~5G^N^tZlBLmtPv0jct<|+<^B^FQ9mA}w{rnVtbGW9- z>5C*?ha-p?jtX#xEOd35?B9&fMpBheK^_{eOsDIc!b9>Kqs0EJgEGZinnImzc29qxD6)akg*lj*~X7Oc1LOM(SN^8Me zYMaXT9Xs5iae%Us#UH-IJe#K=SqfS&`i6_3Z3dwe1VY%_T>DLbM4NuUqB3OdZe0{l7ocC+h4n)mD5HF=_j$%f3x7 zsU1GN9YEQHcR4>H1#>_S0IdOYt7sih%0Ih#up2)0 z%ljX)joQ>zY_cJbTcs~CedqPaE0x*9ZwleicLgP+= zTNHKY4kr;Uy+J_02MtNcjdxJF6SI};S0GP}5Z)y(B{hJyr6t59(91*NqulGCQI8KI z#D4Sfsjlh$zn8DmJ{JCSYf3()T-o*RwLeQd>%RS+_Zpr#)KQ)X>F(QC3l$3?v2B}? zfIgkxMd8VmlMgMvG;T{!)m)R?&(($NLDFOokF4UvOR{AG%89G9Gyc36Lu!cxV;KUd zY!TIPMSj9PA&RqZd*K*bi*^8yUJvxzUtK=liuG_L?y10wapr6Gr@kh&+iBLb- zAF-qf8mP&RP1_jFleSAGP(Wm5QHX5gJL^gx6c$E#fStv{2lw-(r#3{?-+veRt*&%; zcVnW?!12;TvW+@0=~=mVO8$@E3roU=h2J_rQ6!LTQo9G zqV-4Em2^RI&Y>G7!x&^PTY~(3e%aSt0Ek=RQj{8)iEJKbzNyQa$nCKBs6?O6fxgGg z>!l54Fw%^e~Cw?-Ueo74TgMF6}&}SJyP38!NSnP*@thpeuTRNim|?@TnWd4 zRf(3q_))2I{kv!*TmpHeC}?h7dEoQp2u+`*qx8p)7vY6xyF(`T$M2$SQ)=(%fC+rm z^BI(?y5~O;L@F%hP+=$k-8VJwHU7DY3bA;gv|)fDA3PYt$!S_w1c_hX6%7OEe)cD0 zFeNdyre=BzELzRfBo!yjX3nI?r=%O>5a)lvL}?oL6g%D|-DozHq_V~NN5P%b%=s55 zJA|3zK#{<`8IAXVhEuFL z5KEA9RZQBY9`He%7a2K{T&O4lJ~&e<`F}GpEH@T6`qqer?jScSkzT8^FKn-G@@^-G zc)Ew4rNv2nGipOs3+)9eCS8!SK|Uz_`wQkkO!tPLFby+|m9}gdLc$!H$xWs8#T|3y zJmPqW-fl-LUtL)wo3Btd*GGzvyFdMjG0>drWh@m0jqNG65y~@AAdmuiSX|Rp_6`63 z;F$wHa_c&=F{z(@WkgVQ;^P#n#je(e3k3}7ULj@cXim?L0d58P57dxQ0D(0T;7APb z>xKZIY<-hzORQXIMinp%bZ(wWhfYs1ofTi56b~=L6hH39-An&fo!~q0dm-y2_V1kk z!C51~YBNyWmcYo{>lBxLKajzySb4#XV@X@lh2!(o0-!>hw7h>oaNG+W0;Y;9!na|v zLX4`F|7tbD!3WLxORxsF7_QS-jxwnBA;pz`klI4;f`0Lnzt~#ESb2gxgDjk49&oYC zFzVX={3X(87v9K@<``3Q0x-bO{u-knjZcxqWZY=p5JtIX0PHAduyd+u!+Mq;IPIar7 zieqx%R+&+Pa*9f%tOqadltt8sgY zXY}G2|4eCU=D){EenL&?+_v~7jGRvlQUPCTwBV`p9v&W;)Q4U;)t)y*N>Y-fJ-Ub; zK6-Q(W`|lk+Ko(jVO&(ZfYN22Wv*Ub8DGT}T3{k5Jl+E;7;IGbr%pL~`y8`jmGPFZ znxc;j{!%6SLc932-Xv>s5#GALxKrvW0*W@VpC_Cof*yqojd^PH06B3LTaCnAm3(y0 zlmnS;4)^$95XvigaoN4;wV=~cUTW)SJkl1Gy?--P9djg65DN45HEDx?t!nANMo=oc zF~kgmn8PC@-FDj5>@KlXz$pnrRtszyjALS76R?6rN%0`Q0Ba;w;9vtY}+0|G!7RFTt1V)dO$77 zIVeJ7c6_*jf8|EMKJ9OqbZGFno5w=?2a^NWtn?B3 zMex1guR0FH8l!eXZs`)BU=W-^aijqc2IN;x$zNm>9PZ6EAHFU1ZLE4%zW3e2)1y&k zg!fFc*ndXpRYH2+vOlt_7QSzbZ>*z=z=!a5c*?s1z&h-Y7n$W5vJOS({Yb6gg9jvh z%cduS;U#J6`(kAgz)3aXTeICBW)o9fffAvcS48}^*}iUe{# z$MU~Czk&wD(dOKi+knIcs)pjE?@#t$C3h!8W=?cDUwd6_Vy>=g#EqV(#OZg!9m8}xS#{pt_p~fOM1ML zK034cLnZwkwo zN;vxUPfaJ*obRL+S^_U=@7$8Eo9t25E53H^yZ7(ODavc54rs0}O+ncGxW5 z{*?P25A)@2aSS`Rv`lzAypzg}{YLSJKo1~ItNPsu1yw5xSbtbDL--ji)v!u!+PJZS zDgx@L1P5I5AK_EGf0#lLUlo?ZvP)U_snhDulw5pyO4qI7WZ1SI)z&ej0R~DzQVY;W zLc~JQoLaLM78c-{P?3>wfRQyc)6VZsT3QwCiZQPSy~^NONdsNi(su^ZZ*eW}BROqA z;Xn=f-SZi&MaiKzJ_Z8q1Fu1f=_MR!qz?_=6kLN|Wyj;r{4Ooyo(7?q=#zedZFaIi z+);XOq+BRQgKi?oARxR5YXXB?^+wkiibhvUGui)}l{JVDgowI*d&5i1!J#20f5f6o z`{5o3M8z}*0>`k8N~xGDn@y7Q5{^=7c7*F`|M^H$i!al@HZ1jn9y#4Ps$AaN{MmBl zt-ow%acf9nXDs$;wM$rf}_saPZCve=hY4OwXZz+n_H5r`Gn8?sb<(svk8}S1~e7 zCjb!Y|hlRAp{z8UYC)c_fAR* z4*{5tiGjf(fh{n@fP8#9d<;5ta7F_qNU)I41SZVyJM@@^z}8f|V~p@LLCsA}Q1wPc z1RG%$$D|XTg&PWBDCX*&Z#A#62x_D#9$J+sC=NBxPoadM+n7lE;Idn%tVu) z^zc6N1LLvnP224u0}zt3>V+>zwy_~zMPefGGTvTC-Z6Fp(pku~;X`Ki*LfvnBZLLT z8`-e)>VjvooJ8oCT^%+L@ucG$uNM?!vT8|}mgl!a$)}uX)WEJo$Bu2|(8Iw);OA^q=8BE>XhcO;G+VFK=)hFc=+M4&`$eEjOqOI2NX zxbUjHZfwNo94Wf{PcW!=r>VLKQ+Slgke4(y124v?b$vD>qcGf(eG*FL#B420(?wVf z?PYH6Gq~IvhbAv~yIyi}$?F}DKO>YRENX^~^5IA4BFpdtm~sB&<0K_p$lA2b%yr!_ z)s{zTt=v*#HFkkfQyJ+2QMRmYbELHf)T@YN%f1k+B5tW+y@g+eom^`gul$7M*n(Q) zp8j&(qvoTqI^Zs;KN28qn3#P_Ol#r8F}GzHHCL8~wfBfd!21X<4OIHo+LuB)Za=Xfv&{CYV9A_%wZxG|IZ+d2nY`Ga1Ad1a4Y|7Xk^-p5*Gz*4Dr~ zet62NNvyin-fTEk5ho!ngu8(Nc^0`4-9gP6VH`;DgiZ1@wV9p?V?HN-;f4 zqrwGi5#M+bcs1BDVmwv=rG;yTmF;k0Yb~l6C6K_A9@c`2nNPtyBGQJ)sR(|9oqY+7 z`1ey->cA6|o6F(q6E|EZRLUc_vAX*8f?=%JZk~`!1rTaZ@r3a=GG~9=ukj>eB%BZ? zI5Zx*OdQwlF?u;qJ`p7W5fPC&KbQ-Xt|&WI!SV^MJ`~Wn-0(lRt1Bk!MKD1f=20*# z1t?4p4xDQ7Up|iy$IEL5dj+6e8tm7qW?_aAq_7`m^vP zacdsz)NuZDu~|e>CY6KxulMcke^q?e(adNYVSK;)>h$xi0@PQ>^)v(SWYpK!U*8qH3|L!}5)(=0ai3M% z@ced4GyUj@x6F4Y712Y*d}SLG2%E8QlR-=3|MTWXrY7ZBn`0JZnxWhFuZ z;pQn3ucEv$>D21Ap)<2yVrG4X5fU6YuIy;kTlLlJ_-uMlstDt#uK-6CzXV@+v@kC) zv9M88+1-*Z_X*Q!+hddPBmJ!c@ zRak#8(p(;g&FLK{O*5MUESWN6@;A@3t_U-H=XZ$|wl?Rn%5aYEnOZTiNUDn>#3#qGE>I8LtD7UEZYk$o7w3H9pJCW;1Es_I2kw z9o7^B5ZEOK&f z4Th|0h(;jfAi2YvH|y~Sp+Jl*#iLn>py^JjmYH4M{_PDRdPHAE->P-E|NKgLmBL6K zSyx#S@2**w@7U|N;o0EjKo4JVFtLj0L&-+bIMhtyM`hWb9 z)bzDFDA>1%+n7J^n&9&DDy9)S`Ff&K*}0DKAj1Ik@BI2Lj|@$h z1iTo$#uG=D``i@lqB#k&{&q|GMFewStb>GPW;)ao-qdiGz_XeZ=Ic`%OTH3)ip!x7 z_Ga&7q2(_$Z7tbhZf3t;+LNq_8klXcH2*6j&{Qy+ok7XEKPxVX4TIw8k%_}y@m@3|?$d}#v;iW@d4*B^)wy%QTN;A0?R6Lsce zKOTM%1N41;D^dQS1S}(k%iDF`V0nu^Xlv7=O3JHU6m3EW^?jocq{~Wl*Y@J}rF+vt~4>jNZ%WQnf zX-(FbnCH=NUa7S@tS4VoHq&hOVps19#u9X(*bZ}?V`8>ksI(zMO4O-ezkKN!<6JFH zR&&JF86<=PH52N-8=0N&-+SVw#^xK4x*%l-<1|O0LL+RtmTT1bH-kN&g3v~-YMzJa z`{0wC3;ar09eR~K)JckO)<{fHl$ajM=MjGS-rrddb2IW^ZGRGbH&8jcl^ZY1yv4r< zc>Ov6%%{Dty1Vc2`i^L%veH(d4is3FduKwD_g?jeL*BbWti+XtDCh_a5fBid1hREY z4I|M=#vYf8QUbo;45sNRg`t1m|7S7*!9fQv=#>RGgco|TtG6pYy`|h!@$XK zOkd*V`}pi4NZu^|)sjfp)Z^CraM&(jVcW;jPQTP4$hHa&}J0{F7G|3}&om(QvbOTy>5I}%JXDcpg5lgCHA_}!iGIsUR3 zpHvg%tY`EkH!9lqj!wVp2vS$Ap~8axXzeTgnwSsAHjZA@Z}Hc7D_|+%)Uol~{{JT$(g%K{Rv3p&WCazZ$wAFwm z4ho_?GkzwasgD5mRZ~;N*TnO^MB#spd$-V~9;sd~=z8;xAf@Ghbzcq0pGG?DZ z{)ssA(DAK|+g^M!S|Mx_^3Cp-+9T5+GI(vK!{U5{gB0lPgu4Hyk2Q%h9C|n}kmpa~ zYA1&w)UvutQ&Te$>25z!xr9VIdFNSE*<)`mRixcDS`Z2ho;f4f1#^5(8|Ympoq`@c zQt9^X7@h+D)+l;#b}=RX*b(F-Ox}3)fj_Cas>0Pb~b{ z(;JyLmc5ZPSXjj6=3=hP3I=7#8~zEO9Ud+@ir^wu#V&OK+lC~WWIL&KGivQ4wFH+I zy=*wzbNAvk=#!lYOJE&-<7#lSjR%E z>2ImDmOE1WG%N*}svRB*-8%4~{a~+C2FG3})ucR;)JKhci;7x~)lpcGj-V$2ZR?Z4 zVqsN^P6?u8<$XX8M3ewDoVwfNK(zFOcHxa1*>yX9&V`|fhXxRx&Qi+*Yce*PMoP1@ zYC}WAzENkk=6NKEw8Cmmp0QE=HGwEJNhdWu@tJo|F-5G%y6FrTEu8Vx2H?ZB`sUHn z*J>tUdbG;>0JJS4W|Rmox?98Mhj}da_5)i|En2l4Q@#HfqNQbbl$Ji0Z(F*0yOMGB zhDQU($lh+*(Ac;O#w{$w(W_strEjaaVTN(4c})(ryT4X3jIKn&ZI;v&mzFl}sZrK7 z5!5ykD?Q?#+TVJOt-SJWQxi@n9xkrK?GZbVCuRf7Sz229^{WFxyJH-{tqTi$rW_H4 zu9{{6ElRH@@;;gGa{;6Hx|o|lwxrI+M5qU2Id0(yM42i}e_~O9L*WR06Gp`WX|b}r z$a3lNY6aCEuy{Nq__N1n{c!7m2Nyj!c^TZ9D#v%3Q+G!Y{JtGVscaktNx#Xnv7WNV zveX5tz7k94drkk1w;9tfZ@aFS+-TC$rSpw%?(S=fZDIU*?I7P$?DspyxQ5@pdNqGH zv2)b3E2f?rBfV8#{(Im6OG@dlbf$-jhqH}ey?OJZKbSY^o>SsGM{c}j0o1;+%ftDI z^z?L{XlbiBS(8LcUd2TT&+6WTaYG0eL7@5~iFmes#Iq)(?}4bcujqL#lv+TnRh|69 zu1R{YpN&njLSyOOAM?*vGcz}%mifEx9KtOWxIudNFz%oh^I-N9u4r(hCuNXSF=l91 zN58d`;HR1jjUI^S3JMB6PgsxU#Gm*fD|D2vHE}Ae)x}KMp8LGiaZ}lgPd$V+-nO$d zn&Icnl*5o4bpu@e$IQ($oIau0azT=1=0$iBLV~g$SJfmy^d=;6U;*$joGdFViwH-M zucniEHtP`mB1*YLx|49dNeS5F3xn!7W|}Z7M0I@u{i4DD$8kZ_g2zl+@MQy4kQ5Om9z(O*6}h z*{H<)fs*pFKNE|s&tx46xFj;JCIqBGbAgTIn5lJQfs^|U4R1=LIE>*vb`9dxGo5Ia zpbU!2aM)ofWXS)+a{yf8a-~%ic9x^cselkv-guBN&3!gC^_5LOy~@WcIDa0{0_MnL=p zjR$_&dP+YiTgOUV=>kLW#iK&Om;4I_eUz9GIiq{~tmh|!8zr=XP;Cm7fLR=PjF-h^ z<(7o(UbZ}mJ~sA0+cjM}J?52wCannH3oZs~_SnfJl>EsPulfImaNMIk8*5wOCeGA% z86gc?Dlol2mJ3D4G*QjX7S(@!{p)g}XjP9(yYlP58*;~4%lfufLd#TQ{356azzEk{ zBK(M>X1E!<->&v;9-Rht3<(I@>R896E!W%Va*T|7PS%J9K!D%5KjMUpY0ks)@@|KR zsPo#s`f98CVb^2I1UClqjZeMR7RQKOTievyeoIURgVnKUvB3{dXC4TscVk|tG>}aj z0exjPwOI_05z+QtLWq@=lmrv8I)pdXnGGaw904>Yj}iV|hA0R~C@46i6pl2Sh>DM& z1yl!#5~I1`=~rP?B+*0yp*^qmMuy3G4|jJMgE2jag+MjbQ3bc42ZFd3MS~X&=M$d* z+K*?AD9O9R7W0Tus}jCdKNBh2BjnZ-HVqVEcZpk?LgRsdl))$jx>R`AIf1M8(GQq> zCC{EcTYzHb@A(umsMGG$Yq3_Fy`W9F-cyOUse8r!M$@k97VpIcHckkJA1))9)1edN}T?U6r8OaK|_rF?B zSsg#Rc3nZ8l#~>}wvi>CmtQZSikFw70qpl$W!LUfUcQ>qIlCGr%HGJ2&H(H)`r?|6 zcCyxXtclp5;Y_Qiz=w`~{s+Re@zMca(V@`D$X;Y1fvj9Vy!Kq&sl{5EgrXV*INd

zn9w|z7`!EJ4|nkdQw=>;@v?y|O*iZDb6M_5ljj|4Qb+!(ypfTac?!Ru?V2PejzA)| zUY<9k7U57_-1E0b%40m4e8Nb@0Q5a3ZH00i`S0rFC5}D|2wEyG6oDll0bR5-PK|zg zT&CRIhR~_GZ+m$9Bbd;a>dd3eoZ}VH1_rI{o#UIAFCmHvlz89KaYZu~n;n?7Z+CKv z9(YIvY|S1XeQH&fBCB-S;6}k^r<>`ATGydz_G@vOpq+a!R}P*l6Z^sMqoWyTeRt$L zpw&yKH$Rm&49&#o3t&-DCp%dek(yvGJ($@y6!*@t8|YFK6AbLeBF7U)5r6!4679I~ zzrDaeqs+aPBe2I6|KfVO?SS~|9DC{mosL5%PQWMrcDVMVyVlyP%f~gARE}WU{qXQ8 z3_|U~96QmLUb~>qF%n$p=!4Jj_3dr&4dG*)0QrwyNn0xG=yQf7YO9ixx^ZWKtVD+q zt<_!UKVWvXHm0tzU1Re8%3YbZ$(AP-Lp^a^Cr=?jx{hHK?up74*4E%|DH#5V8Iaf# zEPVC88N;?$TH^ce)|wr_(bh2VxAa!*a+*ux^5>6@z$11>5P!zq5)%Ic<(it^0&o8Lqx+;7Lm-pG_|+~IqQYL9+rn8vs11)V3~ z530r3P*6)WE-5N{=d7BB8e`S!VpWf;nr+bWkq>MCYkXeR2d;BM0u|FDw>2YSV7O>r zO_CJ7e?)+F_F$~^))v;jyZTN}_oWTN>)oUw;O6G+{Gv!KtS;~hZTdxwp>FM#=Vsw= zhaVIaY}7Z;Y3sL0CK&$>8iv#cOnoi1p^R9e3!riFJI?e)2wD1G{>0WQJhGdWC#$1P zWeg~{%fRYj#ytQZzL2}9CY3mUEJoc>XUI1YGlB3WWDf;|^)B$uK z^`#?+4}07d(SNDL)iBWUuhmq1)zTSc_xNtIT^_sju#IB;M`yC3_Uld9zzJqsZ2_dT zPt$RlUaR51aZi*tq;aTKWxKrmnw$t`9dq-)B{+Nmbn2_|uBZ(0;t^1>5nK|9IkQ_? z`Q51^!av&y32x~wHpTueS{(IjS`ssWT+hiFC+Z2XUMg`c7NV3-_C73+658`1 z?>_IjI{N*)jpD|ku0W`_`ZXgF-cWkQz6q0}ChO zma60P9GZrV1Vcp1Z42HxX0h()sOkjG5vs5K<|@LsEbG)Kmi_HNSPt=tpTIHS(vmLs z8X6F6SMQ%be|~?fxHh=Us|+WU1-%^)D!dIcoC;f%axDvWa@x!dK3|gyEk?ishUEaA zxiSOYF|4o%KQ$_6zwIFqz_o+lUZ_k#xvZgSi5w9UJ2?RWx5|K#D z_mb1z5uJt?p>7t=hq`utkrI4TtZat+b&p6i7E2pK74hwzY*b*dQAo|##~rq#lb2DH zWo#QuP8LmjdkKOGtmRld7XkHk2rga$wdo7R78Dm-?TvHVaGe1g1Z+xEns(K&tq}jZ zHA}_90J-DK%1X#W7cshG{3toww7(yMQRahBFn2vd9r#pn;s_mW;wWiOGl}f8zr2^x z2tx18(^Dls2^h?@OgR*9Fvac1yMTD4-b%J3s=tmTI2#;1n0x>JtHws~a29Y}VJgx^ z0N7C}i`*QX%G%q678lA9I1oZ=frP#ZT>_#R4=9MWE*WX)=>=5)y$LzqIPO{$3~)u7 zTUn89YTWR$X+Gej?y-Y;^RW*4Ex=Jv?Y% zfKXOVMFmqCwea4)j~r()ahex$Onicz9SNRcG<3V4AeUZf`<@{zB7)coOQvfq0!Xzz zUJ9m6|ER^hKJs&z51H?CPs)SKnG6|0uJzbvp3U?DdwJv9erG%l_PDt2N07l8OKM2Ba7qoSZ|) zIia~+x9+zz{{QiRd#vpm#Xre~L~V;u{daSa=bnJ$lnW>R`&^VmldK@10g~*AXjwxf zo66e18J)pX#}q55CE=f7!5fkPgSo{ z%q#cDeuG)k@{ml64g)HmIquV)wde*p3|_pAT_ literal 0 HcmV?d00001 diff --git a/doc/src/img/howto_charmmfsw_ELJ.png b/doc/src/img/howto_charmmfsw_ELJ.png new file mode 100644 index 0000000000000000000000000000000000000000..6c08eb98cfc1309210e201844ff645613ff52ac1 GIT binary patch literal 48198 zcmd43cR1GV8$WKl$&Bp1DSOM7Eh{@TjF7#FY_cUuSy|zhEqlvKvJ;ZMXI8e~>G>Sr z-+$l#zYfol<9>AC*ZaKA>pWlMyo%J;RK~}p!bL$r!BsXxkmzo1;_zT}|3CWBQf7dZK)>UjU zP}I|Tef!5@@1n%ai)1sV)|@O(JVD#mUoD0J=D|Die#dPu{IlJ1H|?hl---MyZ; zTA?VoT0L>MvSjeGb+=(~x3OX{bh5X0ed55N@x<|&$CGDP3=#}pUS2$2|9hFo!pXrj z`%@Ua599Uw{P)*wog5kTY#ppn1o#AmB>4Cx`1u+5`6PrzBm@Lnwtg+4pfI4Q-jmbw zPTNfP^3&J<`R||fQu6PEKh!LYRiQ*U!c~KLJ+B@sx~I8Nc$5u@{a9UHSbZf?AlRHU zu(}}TiJ3=Y8+^brJZ!U;%g!SDZ#ntF(OEZBH^oi7l#IheX8PKHN&ZJtE1NUs&$qsC zSi~?Og5mp|)YM57MUDtVF5wb23Jc@6La@h z2Cy+PrOtOdnx?Z$u(|QCAAZkGM_-tUDZ9Gb^Xl@#%F3#(tu0AcQOCEz%na{;Avmey z>zZF!AR!^alyi1*q2zyx!Du;)Df;mRn%ra%e-}l=H*}fZKbVN&a1kw3?^SHiq?v)B z1u^-a!Uy?!`iHx_uU@?hqy7DSUMkx&qFH)UelzN!qz!FYSQ%JPc)Ya4~Dk|*k?AF)UIr8{)X2l2&Li??w zBO{HQ{Z3?k$r)Z@Ng~LityX@dzkmP!$&)8H$nNy?^$Di-wBz^7BVZvQ1I>GlHwy=DZL3rgoON#CZ6SMWoF0(TsHdb z|40+xzdYNC&gM`}99d%t)mF1IZvNXv-P`&>mH~l6C@&}1_Ry(G-^9fC-?Wz-&A;VT zCj&jbo(f6NO{3uLI)a|w-q%(WeSI6pe;3Gk%|Dlv7?83G3hrwKoIcRg8*SA#;h-W4 zO-LrU($xGh<<#O(Zgjc#t|c@qj9C8s;zHEv&+pMuA?xocp`jREDM;k@_I6}sWNv44 zBm+8DS)RUuLG$J5#@n}VZyT1Ri8|3SvPemp5rx*)*7o$MjD9n0cS+0UfY=C9;N8D} zA1h=ojNDvBOY3UAsMOL}+V{ZbdJ!slud-3)UTWiQ{49R%==gFzlD)mXJxw#8BMR1B zHMNz<5=+6)#LZn?^Dv5GIxd@Ir{(IUgM)*;{pM%mN_em+qW%ZBD2LHegfKPa?aJEc%EW$5V}i97V)?n`1rIE?gd9D@I*f{ zr26*H6Is>WC1{&@UZdhs46CcF7Znxh>&M2%9v&R9gzD+*FRiS&(TKXQYKOE9TGO(j zRT4yZ>gws;Lqx{J9PI5eh5p()N=u{B*N?!XL_@_#?~t5$K8}KFrA_krxmQsC2 z!^b9@riV+iyv&0K^J%) zzJ9&uUa<~I^6>kn=L=QUNF;K1;fu81lP6g$s=JJz ztN;D|`*(j|p>qEt=F5K{KQg@O)zi^Ibqj-<6H6_cA?5-HB7;Ka<+-fyEO9RLtTBav zCF1-7jx-#+Y!1j2`#+5n-QCZo>pgOmV%0P>Xedsw>Tweg@I;#VBe3?VsVVEqri-H~ zIExRz*p2T>Z!`IXe2W8 z<*BW&?Qba;3;><0OtmuFi<=!7F* zgM))xE)Pp5IUzai?CP&B&mKH@fc+~z%9MnGa({16#9`91W-5Y!c5-x-l!789IeB?~ zJu3JnrDW@Lvqg7Y@xvO4^dC@6&URW_K7CsLGH&iBkq$`>@#dE%b_jg3`ZbayRm1^V zP=FvLd}lRbDKPCma(`%O2)(qyS5GMLY<8<=MpH{GQ|iUh`dASTqn6ZR(#V=0)S&}k z|Aq!_wX1&tS6)-q4uaO-y;rj$5R3tr`yYj~Y^bZd*m4Tk-`%C~Zn^Dx-$pdB-};T!M1McN zw6bs{p5|wRqLH=GKxuguH@C_=eNae`k&P1Y&YJlTO2-w(@q5Ts2I|;9o>emJXX~pdD%w~Z$&ZeTs^V|%=UH1@J3HFi|M%}v*<(}-4IR=qz3$83-$ShD zIwCrfq2|Gtb)|9X_|%rClarImO8%`I1qB5hTwEqizF){F7*!K%YHA`Pu-Cq-Q6w0A zXl*~9L&aJwVhp8-RT@Ut&a}RmC0=CL(I2xEc(1{>6}vJ&FORiK^h;lM#rwsJ=T|J~ zLaFM6kyxvPu<`w=q8sk@&}*UK%fITkE-EQm7UK~W73JY6>F1gC`c>!NpmQQUN^7x0E!GZ(?1n{szvN=Bd2)wiE;5jGu zW6j;X);Va!r^%e2np)lDKp@Y3AVUg@Vo6B}bRT15o=Z)pjzv9VEZXk9foH8p+sP#uATKp=2&nPkZP0kJ?&fKP|y^ziU- zYW&+(IUqe{J#C$e@lG_N#+g311D9 zmx6=Qk4NhBqAcR{io?gXVk4N zwymMj-g=J>dy%P791^-0o8>>7e!m`-eRSN48DIdQm5vyn@3(oQw+<18adMj%%1Ju1 zsK_V73$}TGpSgH>yG-5K_&oz6D*Nl#udOxEUf{_k2dHC}0s;bt?b3b>3`Dd)h0^Rm zg@SCi6yP?k9Rwf+M{{h=J%PQ^tWy@@B1QvSRKlW)6~f5EvN+ooqLeco6kCY+Sd?_dT-sEnZ?LuvcDD3CCG(UCnE9{((`$} zKET$6Jb~jpYu7^H+cW%;BWl8)EtCQ;91id?A208~nmcYV5ujoUieL3r44-`i5Bz+a z%muk*w{&z!bF#DL<>jl0X4K#DyiHCHz6=ajC=TG>DnlYQGbB%7ecDyA?hI67ad-WW zoo#Ik8yXt=t*5GN-`wf*ZThq3&SO@8P(9_?;JQX!bplO-KH$8(?Xj~&`t)$T3Sk?f zbmiWgxHmXYH1+k;@4n(X^eiIE%@5+>&mZCJb9Ji8n`zx|)XaawQdsIiHM(}Vw-=nf zGESa6u8@tI^o~Up%7Dq_G9ZaEDUA<8kyXRElN4Hr*DRbuLP87-DAEHzek}W#C$cz@ z%Ohfb0%D};4vUDW(fpZcCfeV(xfaUkX+5x5lPUym!meZ~2X1b_YC+B+ z1fmowy{Ei<@SQ$?ZEGeO{0BJsZU%IPGKZJjdqZ3c))9U?=~X5N_Zg7)Rs+pc!x)O6 z#NY%wZ~v~lpDNP-LHPOi6#lY`rkbg-{2SXI~W_VH3$Jo5XC z`I)A1JLDk228BBCPT!wDe}WnKx_~5n+*LI)qR?{~cV#rXLzXjykVYu#G&VLqeh0k~ zvRuv9*?AYT^)Y#Y-uu+l8>)1S6Cp^X<^Hu#<_9Bz#7{H_z^;#vpX@hUR1_xtxz&!FG;W6B>o)?waM>EKBku6#Ct z8!XF7EA1!tRV0{7%x7;=bjI&ZTAHN)sk?D9a5gcT?l@XNNwAAsJ>OAIsJ%04rncai zJvKvmIh>)u=^>G>?OM5m&{(8;jGN_GdB5Vegz*wl=kN*DtFDAtg@-?T+o}mBIP19sw3^!@^^U>8!^gPp5i>DFS zH8(FAS>woi`SNA4pqu~Um?0F@AANoMM@O0}DrH7@pr5b}>=VkImn92ScrY`jmucox z12R*l_s<>QkU5?Wxpmv%`1CaS-MiaS0FK%`rmN=9ZHO6x0EkP} z@pr+oss*hus$&!MhwEG!5*{gDJQMZO21Ec`a` z)vN0TP>YsSSBvoR?bfthZ0U2A%04H*W7N8T9)yk^6&?NP#g?#2ll1eSpNW~3653uL z-Czv8*Dy|^w%MPOi%RL<`tZl}v_G6G?KhY+FVeq`jd`GWnGhONwLVHnP9~$KegW0a zcH|Q8Ws0#<5%e&_Irt)~3;zxX($Jw15QLsNK+${rtW0v79Mu=zbb zeHQl?XN{6ZEq>WpIiVTL;&WY{asJ5MRO!BK{@URws;&KYoflKg1{@ps+Et|{q>Pz2 z!RK;#S60Tyjr`cpLq|ua{YkfDZ0yUS45dZ$e_xaAM1Kb<5A%^oj;P}Jc%G&ruHM7F7bs$1a~GwikOQ~DM*Vi__qf5K$dcbp)6Aw}BKmzL zwvYakP`nSS4sYGLGMt$G7IeZD9`r+{E|W4sKzoeoT0JtoE#{#FeV-`z0f-y_w;yH& z+%YI;-Bqc?Ecr%!@lBk9_}Ba~Ky46cZL8tla|@K0Y?{W+Ee!r)i|p!Wo}vkVdAYg! zAr|A*A=g4nP|V009v&Wz%*)1Xj^k>@5_Hu>47t_f)CgU>FD5NOLd?bQy0U`sU>V4a z2sSU>*)m|bxTQminI)=>TOc_YjW25wqRvBX8HgT-QKQ$|Ga0TTxm7D6O-t6`^kWaAJM6LTiu${&&kSi+OIKU4P`H1+hC#D3U|ls>H4 zhVl=XsK}rg8U)!o7NCniXo?Cg*jPHL{YP!s^gs*PA9n?86xXN(5TsytY8x1cJo}Lb z(h-!3UEr*jo0S7iV3dlTb{yY0oOX#9PuGlF@b$u6_|oq3 zdtei{D`jNut49kuI$r4Jzt;WDt*wi>2zt#->GTyJL&I^PYDDtBqWc>j=qBBB&Yz9S znV`-U*ZfgaRdta_PtsLQR0$wcxVWL32&B`gCY#*G(Q$k41s;J-&D0#-wz7L~V&C%e zGLJ3Z@WugqTQo`x{}z9Epz`qx1qB75uGt)Lx?aD2jYPIv8~SooF}Kp7d5)7}JrB}V z;|$XXHc>%Ex!cZJ)p$TurSg&{yl|{LB-tkaXLV4BP5w3PV~Lu7mg(=gJ1a*>7!L;= zWRk6k%I?liRsjLsM3!H~COs}`Ke>jv%Fyrd4DyL}2I3HG@y}wdZW$b)O?!>~%2Nrz zR#cEdZzna`K%oft$&hiGzvts4&S*LRH8M0I&hC3F-^?k(A!9{kN0=|qj!OOv*Caa~ zjo?Mz^q2l2ljxA!glK_M=b2aM?AK{nyx zX$u{&KYj(>fm*~~4A3Sd0%#ccSm>|90erSvk9@knAXZXXXbb#VBHa;yDc`5yiNKW; z2qE{w>NMc!e_rey{{356QsQWDuc4tqs;Hx{4=T!o2X0W{c6R}|N3{I=^8yr~!otEt zmiPV301BWP-A@za2c&%W?hBB9NZ2$eL>+0mT?~p2`*>TDSk?fIh2W|t>E@3ZKYaMm z(9jDC8LN8ou4E=)|IEyQKJFR}EUZ1rN7~wDKKsi+^c17X_`6tC>z(J?-wQs29Msdt zCnS`CzAP&n2+WTG0jYlR>3%APoKg8xML>aon#5e5y1BVIIBY@jq#@`A=yywTPK-xJ zrlq{x1pq>50<&`5;?mNzOE;|{E&&uC=-MiVaO^DXLBa*RIbG+Lf22yz)F)uEnG-LK zOF)nz`0Pgqp^OINy^t-$fh6q)9XMD&lh1>hI(enN~4vHHHdrDJ_yKACWcR(mr=I z{oCLY=5%7XY(Lh#&KpR*3dLo{|6lsi!1H$NN=SW_My zosE-kDF!`jd=8vr+-1K?Nq-E2ZZ;DaQ~v4GCxC3C!ouYn^|3F)Ag!c-fv5+v%^EhH zcdOl(ij6Ies)-}QR{7o2jZz5y7Bnyb4;0dVwH#5{gmm8lcZ-$O)*geL5}E*-=;r38 z%=sK)%h~i!j1qIV3n&iEp@G6rA^rE4`vDhUExysJcAS=Qn5^oEAS96|<2GSI$eWt} zmbv^J-_@n0sPjoP{q%1)Js`<9L}*16*9kzKPfB#l|q?wt~e;lvo#A|*KDr|1fSUCa7uGHj;udJ-R#w8RZYwk0C`~8r|2A_>|w6%9fA7~XK>t9}+0(^0DYPk?$WPu7q z+WBuLAOJu_(l9IqLWvU$85sVCT}%GCnW-tDb__WVZtkrwGlX*WB)g|yT<$Wdcm-x> z(W6Ao!O=9Ww8kIU54bv;p|k+vn8*?q8X6iNep5bYsi{-9OB=5r?(TMN z$C|r9S2!WPCSuO#a=tU#>yJQQS7)dH<;ltoavlgfd7F?c)T0n=LdU6UZa%)jHFqTPLqdWqVrb(K ziF|o=@h>z15+9HbLYae;6EsxaQ#c&N@*sapLQjJOr&gGmIaBMhKw+VoPjUypvFl<3i;8S+PdI>}2=iHPxf){9!dH`hEIx(e)l3QmQY*R%(;$ZG=wJP50Q?nAE|bLelVSX5~+LdBpOU$K5hOSj8nIsP3U-2<=L?JRdKCt@}AJu(Ot* z8U6(?nv9z%)S0Hny8iBZlb!hmS-+g zKQuHnkQ_0%RkgI9#ptNx|-FV1GJ{>(WO$vsT}<8F_CbC?Fg_L>+&FYLqv=kUdQn|a@QMgvzeGC}>l!A}#*|_Hw5_9#73_z3=OV?D?Aywp0 z?T5O-5-KDtEVb9e3_TI#E2u}o(@qUrBF4!rC(G3GuX-&%fGN}y4SD?G1C{(M^U{Fx zzuo_-=!~HS$kT3_OMVs>mb=$qP@6mOMe!&FFeaThe}ST)iU{()p;maO58RuUlYXaG zuNN!nUSMy5w$_pT7bC4f$q1xUmSWoP5>K-9RsV~ z6{QFGIGIGdEBbYR835p?r!NINtD{4lC&bN-KTiU7f*`^oh(l3rZTwLHKGr!Tz1+M^ z!!*IS*3Ql)U}?9Em=TO+8I=_kiA0Hsi2~3s}c6vew9^ z3*gPl--T|$E*|qn;Gcwv2G&L@BJ5G~P^8W`9$itH80qRVsSY~@oK3;+&A9e)Uq}=l z1!4e1@4iJ!`q{K@*t+u2Gx`*ps2wXh%N(kSGMx_#=rK&eZ{ECFSXdbP9_UW*Z2{p) z172tmLx~p-1hRcGW}y~JeMCna#Z=`pLcC0{MfML5m&6?zI{}mVc9xL9l1F^zChuZgeMF zM}Vc}Vy@~N1S81vAw64GeaXb~ty-uqNmwDMNoocLWXH72KhigrmO5Q%DChvq)Vo8r zTx&5PG1#JhPl6gZFI!JkVj?!K5N5 zB?WECd)(XCcTe)_U_>iqApr0&;Dzh4j*cDx5?$6a5Lc(9P+FcSKJG-b0}J zDEfMOprkW~Lg|2-3tj71D=3;!PZ~ie;5BbF($~kVjwrY2hL)kDR^u>*^{&$U@6#?L zNcv+o$Hu=(;0`rx*GKD`7#e~etc*}qQ2}T>NJDn*^WZSb$;s`SfXWQE?I@KkA4RKv zx#yONyvpOp42)mxMFM~(fq~`%c7E0S<5M<1YcS%@PgXJmmft`7`Po+5nCd;o{4Z2~OTczT&16fiyz6%!L0Dc$&%jMrQP0nAKXTwHP>A|j&H zxKatMxvs8eAO(+|K%qdj^g)Xc&&+&eXUCOS1^6>7OO8~LoctZYhXvTAMW0Ks{2sHX zh&WK$4rx@}fmB#rSs|nr!NWDHudD0q?tYW3`nK2dX-xlnLF`Q$z)DHF>6$gr<6gZ& zxN976w&orHmR*6$@$4B;(D4m=pT*Zd(Qo4E`1ttb<>ghej)>b*WtPz*C#-+C2fq=dsz}F~Z^Tz?ZcUJ;w4=K>EIO?P1{20Z{po!jFE6%=t^5oil0r znMF02!MzKi%qg7OpU84@d|b6H6y5o>a^n2_{N+(6<3*_EvYTv)=08@iU~yv$3+CfB zRA9F8(x(WKUo8PL8Z8FJCYUP@Ha3BGG(r=utDzL?tL7Kw&{iN$J}JU=zZP{vjzd6JEz*%;vZRG!Rbs=;eu(JQNeqG%aE# zwmiFjDG*A5KmO{KH(-A7JtZY2MeKi}#DT@T1d7IxV}-Wl4bvqYYG!6;KyKSYu#MFR6o^No$$6EOm7iHzmB$4TYiy4y zuO=>P+Ssmc1ZIO22ylz>DFv6j^o_7E>^Bqfn{QRKOU<;vT9oXvpHmSkdM1C=;a z7x_gHp7{3d4IonB4Trs@l1Sf%!<#Vv1Z2k;ewD*oo1yF%+jZS*?x5r>bWuC`0nE*k zttNBjx9mwMZMl@-;==uX8@wKBQAg7%o7dSK7e#n~AEP*O6^*UKQ?6_4kNx^(H0(Ow zM!V!J=IZL2%wu*6T&l0)^O$u`QoF!Hkx~4tR{$u+4kFZd_^>)Zk2$E`zn>09IuIUc z-jk1lsb>vjz+s1Z1XE2Iw@Kl*KrnhXm^BPc)jECbj*5!f+ut`VHW3DE#+xyamY<7D zt?&5HkWZV)e#6WK4+Fzvi0|%XkfjR}iG_{LYf@!1hSX=*%GgvEpD3q&1ET_|*wx3~2Z+5u$9lpY@QIaN<>f$(sxgIj!`bGEdy z5*8A&pR8IN(UJ)>o&{KdV1!z-8TBxa_aRjr?Okhu_rR|-(AR@K)JJ7(u&w~=~aY>ac1y1s6w#z}EB>Cc;$mlYpqn~P1%*NygEQnG4NDEdny zt8vjFJ2!dLa&c&6SoPgw=_z}+B^L>a&bJRM$lRh}@#YJ9X>&E>gT(c^~B zk5hi$OCq#Qz9o_n3A+hWiOHgA&tT3kK%I$nb#?cSrkuc{2Pp%??y2o~(Zv!MxBY`n zYG(Q~wn_i_wY3viTg|1~S?{cLkU)OC)KLmY6oVTj5VIy2?lS4oq@F!WuzF8a0USCd zg~CXgIV$^3A1F04u8XfyQy<#fe?}tzH-|FQd;!=y>@BJP?|K4>Nd6;u>+!KMDE_T0 zCf|}prWBl74`xAS0EgvajpJJuoa@;_&|QID{vHYoF`WhbFSoS$bRAA<=m4v#nwAzX z7uV@X<|Qc&4IWQBwNs-D*mOY3K*C62efl^g8+Gmetkf}(8|lN*2bq3*kwCmJFV4Wo zZ?%}5Dpsh!Ns+d`u>lR4fH_vAKddd1Uj&R3LPEmhT__VUEdh9vE4Nh)2sw0k&>esv zFKle|y=-KghmH$iCNyCVb{-Q8tGz~YKvYDe1e*7a@i4U8Z`kfnRy$B*j8r|ZUwu%O zJpJJ*gQ2jXYz^oyV0A@i*SapLY3oT2^i@d0=oaULPwrKvp1=M#bXY81teKya)V%-W zF3_&rJb@pedr?>bzlULz)ibHca~jaNn{XOafIN6^{>r+q?fglA0hKW&GZW?m{kUge zSN*yrOR@=;_}*e~Lfz_O?;9{gHUQAMEoA|qs)SYFR_sXTemFcb0)D(_1@ z3Op?5V4J>I49hh;=;-^hdjmbU@4t%k}25`fb@9&va zZ}zwtC&wx+MDsRNP*M2;AFCGGlzS!(>>U`nn!5UJ9v(-BdURf05bVSvXWhy!z{$*5 zCCD|D8wxy-HbJ|+#oIK^l)Di$#40Xc_wnP$X?zL`V0e5_0jEQ+h7idflKgu2h2?p$ z$%-Len~hL#R?~0>+F7RGRkzhgq^cXaK=PCCajF!N6iTF^vB1Nb$J;zP5Ia_#|U2}JWAcOo( zl%F3ts$;Puzj173i8gEIhp^VtqQ-^fD91--i&=Ex^>ckh9g1_n66X%qb@KtG2Z*T6 z6e8F;ucN4}Y;a_xa)6Z;Dzls1B6;h)hLyGNFQLQ3y{7lffh-ALdCMPrl8jn@Jn@TS(bnSXf- zsjnOGgBes3lR%NAqC$2Ohm0{YGj{;JS%{Z0c&PS5*5MS0Yh?DX<&@&_verj_01wX3 zVPeIg#I(@=k1yk`JRw2BH~d)1I8~x}_NS+A@OCxr6emvy-n;w_dfi61STUCM;?Wrq zCQe8{q$0qWt*xzMZq&eu^;g8q+s$W=(Vf}&wzEyp-$uwB+UFk@^tNB?bjABr(;(GB zWm*Jvd}MeSaXqh@X<$o>h6a-e?(3tR1w)g(U3DTil7vd}4;DM4$*+CgU%!5hC%mSe50g9NMY#)lZNiPgrs7*^tgY0kIZNG7KI^H6E zd2FHbT@3+KIlTh|Ew27w?)0&}S%Xhhwz1*JBh@YCimGs$X$D~QrZ=~kLr4D*oTzh9 z0QUCw0KtQ_U~XiD(8Slq6G?S|Kqbf^cd%bE$dFw7e=1p_-=gY8Z&Y9;a$^tB_i<}A zFuE$aim71dQ9s3yN9=TjfR%Am2aBjm4; z&#=;&`&_N9t#x&8j(X{nT7j{VfOrm0%WZ?t4BR{v87o=Ne$)&`q5Re&sT&&`S*~x* zOCQ0cB|v^@FjW9%f|5WYZ!hu?02vHv2o6Z@calFs1b@W*5SX_DyA)pUWn)c&ckN2b z;pT;|)Q+`KR9-l@T`pK94XRt8MXc4`jlb1TMJ_HV-ae-I?72Z3!w~B;3|eg%+yQr* zj&9po42*JrfB%8>yWjxaBq0&>+BPM^H>B*Ow74Ea21CkQ2oI}+*6TMhF|iBGG=b&k z+?&Wci_|8y0)2Tv`fL-}#uT zNJ~hVRN_q7SHmzih==DT4cm79W?O19#>p_5Oh9lg(6*fKsrS^L0-FUNV*mQYyn8ne z95yTaj#&5~pOtiA@F4Ho|E_gmsGKbV==aXtcMY7FMIXA6G6F1UDm}Ady7N0r6|R>( z#tTfMn^LK7ALR)Q+qn4EGC$KY=*90i*A2)1dM|}xb8AH%yMX!dx7$E0?cF1QdBuf= zlrUb5L;|ThJIj>xxv4R4Nbk*&r|nWKeCTY`M5cebB-1^$J~Z42r1rR0Z> zLCCTTn}m>`FzCKH`Q4NW zzJ&TZ*9)G+@O1_Io6#F3>uLYl?c5e*9~eVO8cq#1t~Inb%{)r;QTXamInT+8{I)tk zLcr&{w7e{Rx|%}}(J?T6k)bhn2*Mph>JL?bm0b<#P#Ga7upM6T`(*ceZh#0)0o5XgNaD`$3!_}GCq4_?-{;M`qYjxe zADLdg^CJAA8QExS_qj+1W8tfZdPFyUfZyNwPC&k(gaCITRUC4x0f^X!GV^6zQG$>C zfVWfDgj5#B^gzJebeHIkr_W4FgDkQ%j*E?D4TTX@_^K(fn0Wu(-YYe3RH-2ojEFWY zsw5(eIy?>LC$C@Xm38xy$C~<&ILq+9K_Zh9im`DocYj`{cSmtJ^kV0kPf-xMU|lO4 z;Q0U-Mn^}Nxj1+L>K0f)par_+(#I`HVfAo^v}qd|!Td~`<}(Ke?$6k$9f2&WWsA9w zSh|!>d2MWEi58WexyN$tJ-d%z%PlA?zihhteWVaZlP@APF*EIcI=HrnNs{ws0bO`) z(5DDJg#=DMKlFp2nKN)uF%%WL0|~rmgRl)s&AAcn0JA{ZVKGmMv zA1_G4C5()Q%*aQsP?`HnUmo5LY1@VB2!j6d)#c6=sUpx*d<25Qs0MS5bC*+*C|5x& zPC!288=AjH{0#s0;>kMX*8ult63lJ;-n_=_m}8DiYIenV+Mj9??o2lh-&BpIfVS%^E(o+WgeQg zR2MjU=MMbF(TU{0lz7b^TA-anxwU9^|2Z?h1zyyHM^fZu!S3A9moZLkTYXXHZrF<6 z(@;Z9T=}oXF^5?Rlcl#V-5OgWAICmP`NS4>|32l4|Jgmn2qUrA6uwgUR(ud{y=3U` zmHoMD(!R3KGs17rufNw#IK%O@7P0ess5vM681poxYLp;>5w{;!!h2mqWbj#2p6=M0 z#(6xBA(~%!l9ql`{4Q%nLH1wB&(G)IqD+dik+EdmuQ#KZCzc#}>R-wJd-7VEImbUD z)Vn?ShOAW#pFD>gP7s6tHG0?^q40U`B$`D(n5eerY8BPP5D(v}`Q6LpN~x?WnHc+j_EN$ZYR1ev$L~ylVtlA^|r9k=idfRI^9SOMbdej^o;&!8(0*IPHhnw>%8w|Gq%^Y)hA&N z&C%oCbL5fW^=hhV7#bL%m|vmVTv^`E-aq1_aF=gT3ziN2x^y+E7M0urx9>)-N5*pV zhbk28EX4Chr*r9r@5$J`;${50o%EdA0h63M`Zkq%QR+ICgGa1Ley&=@Q!jy31*EMF z+u}`&m=&>%e5~}@b*6eMk7hchM_M_h`9mXPvny8aZbNlc9&9-(Ygz>%ecX(peAxvW zb&Ux*v|<`OF0ln%Av{|)=*=T}W3SDz714w7>>h{7D?dV=o<#9I3HXHE+>26I!;@ef z9pD}vh-CpceUqT@Q=5VL^TN-S=AX;;ej4)%Pqe*b?2XF4nV&0UvI&!@p?qCpYT|LO zG#>n~c(B?&lK4r+u!XFyefsArSWBg-B^nY@^rwLQfXQhP2dhbTjqnq;7r72;NehNv zgA^A1k;XeuZkd)g$pN2~dwN*t=>I{6x^JK128A2VxW&kNQCiPO@(#4GWhh=-B&v+~ zWY2tx^Rj>HI#nBvn)LS*RF2txQBBO|ib58|9_bT{PwkndI2f-r(dGNEMsFN&nMEDY{)gl`*W8nnlH3nIc}k>L+)35= zWS&V`qcO}o#mJF|rtFikKQhwFhb-_lCQh%I{AF45D_5ejsie)|S@oFcWak80zbr z8T%#jce$jE+1y@5m-7L{L>YHZeU|a;6q$N{D4&v89Nypi zw6|n(H$KF;Gee?V?#gotQ{WlC=iisS+GqbTjcWA$mXc+dPP>bw6KO$eZ;uO&GUtGf zd}KDCqP}soK$&{f#Jo+J7?1Eo>WB1X>-6zb`8v#Uym2RpD;iF=vmo6a|# z^||eNJn=t`kx{>FBZZ2k59OaX6VMSdZnsvIYM{kJTI0kO{GL24?M zX7IVwoKu^wZ~BdmM+Qrhvy;>+K9H_xsXXlbI0u(E=I4ip>SzceIHC;IqEI96KNV@P z|Ds;buW(Y~ODMV!`ns)H)P@-U_u#5*u)4(=&UIk4-EQ5j>zGSmv2Fd1_K^BJPFk1OZF_fPv)+sd=!|unOIc&;?(|~oes0C`uS~ExHlvr zFJ`P$Eb=U*Q^)vOlV$b0aT7bL5B&zuayp0X-?12be2YppDDqHYw)noRZK+t?Z0V+k zJK(k$H51qocIyKBy3yfznqbxTp)XkloXgVpRwX{h2;VYz8qV)o*sJ4TScm*$VlrXm z(Q7a=`1`TvFV@bvq+4%wXzcO8R{w!wab9DW?)0F&R}XNUZro?2IMhuO2 ztZqF)9J=khiXQt?HBHB6x0-c&qxfX$b=?u^eK1fm;Eg_!=Y4rP;=pKz`0o=?dzS9S zB?amQiUq4%zj&f(@zUiYtRg&0LS5mFf{xx>A_5^a#-y7~n$BKBC*Bn2O&Y{O+kYJE z8DzXgA0!92dQJtXjySRQox?Ck84BKCw549Eh8p4K^6 ze!lI9K=mRsu0o+_j|%#EOL&VM1w`+XhM9?o0wmyH$M7QOADj~YH6twXOYrM}@UQW) zgOGdLICYyg+7HL#KOXEA{Ly(`R#H!suK5mpocHf3NlArf$x;6K|F-G^!lXet=_4{mxeDT}L2 zjCPD;ic7$qR8YASU%%$J`bPR)WV+$HyJ4)A^2xV~ejNMLXk;PoQgV7GsIRybYtVq9 zaL3+a@J5g{&rn+ibHuSCRz3D{ib({ssWfTb=A%ItG#1azLz*uacK>G<;E4n)s})>L zhD%`JToq9J5?^O4!v!H9w=+#14Qr_0&xi4ug+IO*aolmLnq;L|(tnF1xw2wKb8}u? zV3L>Z`|V!?U%qH-2YkM1lW9t*%Bg>Soz&`JbqJ&~n0O;sB=%5n0vQsfxn;5hlzOa2 zg8LaWo3-79^5+-pK76w7UOHA#a%Uo6+@K=gmSX!M!}EKpb2nrIH5Bbm&gw!Phb$$? ztkPYnPb301*Z81g{QVcyUdyw16~ zInd)_=mZScy}y6urUyIzmr`(Tt1$i5YzT);84pcgu~ExEdsQpuZk+-}%J~(MXMUr( zLyV720$p#q%NqU)cJ6`61duAhe&+^z|9E!}#!yVa=jRHi!@53SDm6LCn3cj_j=l4- zKlR$|X!5jzuD5Gw8sWJ!7C7>f7HWrdnn$|AS@CZS;z%;yv--@czu!tP#@Gku#xM-B zz+@39-4Bh7yg{#ryT?Kz2Q1eRQm&r(Ex#J)fE)7LaQxe`_gh~5^kbLFTnl1qINT+C z0nK-1HZ*Q&aVi%gEBMP%_kq>L9F0}ya`$my;Z%iP$Mjb@vw(o>w^vQR2VAD+ge7K2 zNvQ2>~@v0~Xi7YMMff1Rbotc1<`=T%k5&R~*W=i@qtmp%bkhFcHcN=iPtsai)q1=b2`%6caVq4*ji@ime0($SW`6@Z-rs{G<;8` z5a#AIB^4_$njjw*|Hm_%tD>S(@cFZ(-|_XeEAZzNQd93f{fdA%;r%a8H~AQyX^IQJ z_OLNx?Cb)`0b_^Z7Y{Y*#f(3ZW6DSB@P4j$Sv)A8!;q)NHth;4L33At zYxs(ao#3M7-%qUu+YfxuuCA`^@~nnyVv88Y^{$ zB1=zVtIrw5-@b1OYiSWphsHsD7(C4xPfhH;@|ze4n@M80d2>cH{%SZ537g-=;kcrr zA`D0VseGmd*0=;`J#|S9HGGHw(Z{5Mm^!LX5KvOL_7aFd08=|TydN1P&DOK_)kV(= zn21_$wE`yZ<%)_`y8djT=HgBZ=ii}+PC(mG(b404((mPu+)v?~1E0^)(Gkiw9KrQ1 zGJLL_D(ZT|s%xm>j?bq->E539 zS0}qQ$U~00NlcCU&ffkG?Zg}7O*_&p0;|iftIxL6DTr4~3Stz{J3QJbVE7=d-?{x1(FSqZ1G4Cu`U#i00)uL#w;2mu~cw(R$tIz8ilW>+C)BK`MC2mEp z%Ug)gl$@bbEG`u$?hOo*qodWGot;5rFYPNecar`0zaA59n`#imZ~SDVMe3pHgbI#_ z=-QRv&e!+7#K>bD?n_3H&x2(M_ecCN*SWkSZ7=LF$IT%a<-vKV9 za74jOB+TfHOO5B#I#1(=$X#$Le@rs}mq4hz4F42OE#3b|(|N~J+5dn1G7>V56)Jlt z*|Ntm8VE`D%FdpVEjyV-I9U~uWRyK4BiWTrGBeBGe(&S{{`_%2?nig`ah>bBKJU+a zJYTO*?|;|z2)8vd<=tCa9*c#z->i@ z_I&soz?)=eH%+Y|J~drx zV-R=2ZY0?85e#fovDExL9iJrLX=2D2atAKq0692$#-shUvlB#^?(Uu7%}`r{Gq(@Y z60F<TN+WtSXfwIzMY1ljwvZDyb?PNa=iJjbP&xwdD00VhXw9nA43zid3ue7 zx*i3eWo-ZY6{cawU+BPW2=*_Yo{hgiWtUz7hOS}#D=(ONfNJ(ZIe zpT8-10L}M75393g7wkY+WBChtybp9es4EuN);4I4rBJ_1jwfaj>)Y(9`p1 zd@W!Hn9-BK?NuqsqQw!WUD^5M{6*tZj!xyocVjb7jbToNEzb~^U$i$&m{IG~9PCpH zggm@Hh3x##P@mc2WMyZY50_eHYc9l;wWr2S zg5DI%$+ivwP6Oj$lq(E!kza0A^?wZ?%5saK(1i339>!Qc1~@Ue-4zelCSdizt;~?R zrZh*h?W zAQ>1K08pNC@rD#1O*p*NQCbMonh9Wm;BEib(VP zKdM;8UddWIkT7u@EL(6C`qQEaill!Ap=XnGM94f%D zB3J&C-IksN8$B0r{oS&=y9+A3+O404Ah&c|4LO_yeaw1E8>3;h#~;Uvaf0#Hv2~b* zHBbG8+?K)>-i(_!Zzfv}JBTg(Vf;`~kZb2uap1uJ7Xn302`F?Re?S_6l%lf;3k!pN zI3;C-cI`g-e=iDV#^fG6($3CKDeu2#u=~R_F0M*pTjvTtKY&Ywh!MzPlC4s6_rSMB zijBBqB=+5wM^ z6g8aFOTk~ac?Z#h(2m6$%IZFX z{Z1f^t*&Pu=|htXjNZGWEg440-Yb0|tkTzNz(L)u3OMTn0Z4EN+bH8n=d zA^zbJ5W9!JX&VI82d4i4DOv$_7N7zz0e}TH64WtQt7a%A2w2YI&b()+Rsq*8#yA_$ zn87Oo+j6*h`z04p$JHIKcP z-90jSzx_Kn%)Gp+IzK=<(FuVZCe~Fjq5?_)#0@|rpOv!)9v_;SsiFkhsBK z35xcm0O91YU{E2B!CFhpC1SzSw*?Pi=;-COjr~LzuYc7cK}Uk=8SC%m;WDdK7CI8J zCYhU=dG`GIo?ks|?ZAIEO!B8_!S?P4kA1hxIbZ|W@$_6DV2({d2z71TgUVwo6hS&c zpXm>O2+4>p3;_@1+fIKnr)gMzW7h{Z9E?sLZ-e>KK_edd%*>3ElpqpDfF@*l{Nk{9 z)vXFNKGha&WX6L)%er=Oq+tFD=;);I8G6M|xA%pDIuOJ>pckH*oBO(U^6RWz<-uxA z1Ub{y6yqyEBvx;CJnPwSW;%9(h6MbVwfww{Y5+NEOzAw-8^K6!2wu<=c)8TmL~c&( z_SDf=Tq5lgS;>xITnq^7yGLH+b-1Lh|Lz;ptf{K!|9L%IZ84Yj_cH{R2?>nIM>Vc(4UI^Qed30&T z_u)_g=Fb!A4K^0)10-SSgpIHKBcr1rboxhY;yo2BwOV|IcYUnv)8iO+yy1tGh}yt% zW(#uHjyV)VIxqdmz4)w<`aq6{rH;-k$(xRi(G!M`j!~{q*aAZsQ!-xj5VqrymF?BX z)R}wNE$CWP>Nnqf@SEkGa?vBy($m|0VtSZUUA_O#^r!%JAB2bGGMk!@9#xM$za`5d zG(DASlkv}6x}d=8M2aJD(L)kzmIZDo^JB5uhtMFJa$5y;&D_A9gONW38xA$ zlvg2GZn--K5g{_G5)!`K%MnZgdPPx@->k)_zq_S<9wxiE;+g0ld6_gcKI2VZUT6Kj z;=FK)-y7g<{Y`GCcs>C{@7yZibNAIp?)d7kQ>Opa9UQnQ#2Nz+xxBm_q|lH9ii+wC zZf(e+e}t|?g-|GH!&w-a|Ya-T})0wIe{VnY>{VO?MU6;j>2mFV{dqSn$zFLN9Q z1SrYL1hn4`FJHU2&_zLK0pbt_asE_yS;r9(<3SllxLv-o&LvX=)XEYTB|Kd{`w z?kbOdPA@F~I-k14ST{Xjc)?wWm70cz^rF}|kuG?VBATb_Wt0Wzq)(_>nRr40M{lFO zaq%byjmPr(tQ%3~7=`x&A;IHyo$J#{|4@FaR?c`5h5|na`yYcmzRIWwRw_UvvixEg zxzx81tf-X}eBH<}pTFg4L5RiNT;0v%{#upiN6zW?bPSJNx)|yLiLDRLrn{QHsJn{ynp{5o7_Xb7SU~Zfh+kRQ!Pw~uJQn^*`y;T{WDS^)jS>3~U}m7~e8AT0SFBm~A(bdAym2O#`8`0Kyp?57kSAU_}Lm*Ik|WpaPv@4wJS6 z#|4lSnFpyeti+~CQJ}kDFYQ~z$;`P`iO*k6;r*F1z%;YA0Ph(1(-;tzm^Fo9vk&q( z=Zew5?XpaXOJwQ;V@}sde$}9v*7y8i@1_%TphG~u1^RH=pSm8L^c0YZ03l;~?_N2U z*FAT>P*(?(;t#wI*o*!a(aOq>5~{)|9#jaK~Evx_~ebhazHmYQO=y> zuWh6|fG;TteKJ{zQa{x-$YP<=fa-7(a^v+^Gn&7=YOwA$(BSg)@F+C+RFIX05SSPw zRzWI21Zobr)6iOpzFDG>A;QAawBkiRbArY$ncGPXy`ac!g1ToCB(LBGREqOg{y=$h ze&!qo)DeIKV(+W*AQNCPvcnYejC)Y@4T10kd;&mi2$EwW#b1195M?dvZp>agTbz;S z4;^?b(xENTu=4BBr$a0O0LQh7I>_V&G0^}=V-;V)`qs#W4CYV|uC;^;AY#D+^YfGo z1n$G*#zW=Fh?#STe>4J#5$G3VwSMo|Ix9A@5I!UtirJbfD&g?=YB@Hax2wehyU9jJ zQvT_am9_O(9rlv?kBse+@feJ>)z@c`>%*Skl_@93nSz5rg8_6~;IzT`q9*&!>7pe} zc=ik*Nw(SwXvjHt!%`^iFo)c<62&SgNKt)3j3lArZa4d<(G|GOcz#PZsTYZfiLtQy zC5gnOBwN%?6Ta-RxcMf{tQbvP-ro+p zKGDxY^Z8fO3E!7}1KEofpv!=axu&r2+dK$D;#mO;1I?+B>GsKR&(qVWq&PqDH&6Lb z82NC;Cfa8zK`a3ZH1N@aL|Cwj0KpmrSn0c!bjUBQD`9g}LY#%4oTYEyEP`U~BzG2@R9u}Bk0K*6zJ*2cpn2R&DeGtK5+uIzy*+X@j z0nJcZ-oo~Wz@QhvG6y=96VqmBDH}kwK(0E4fXdy6#ij9p8nCO)*b;dML z(b@97;SoXgC*dS59ekBfzpZ?gTF^*fM4TZ%6o4XTKFhKep z9m>Yg3FefR_D}z7X=@{oZ}Pqf31om7;1LG)vVffJtWBC48A;1; z@8|T&x7%Dql$-e5oxrbaThH`NRghg8R2)o8?;_toRyW-i=R8rnSMaWAv0?+a5w04l z@bR%R0A|HdD%|jJh1&ZX@&Awxh|GQrA2Lz-=A0ZU4(k|}VGUGmlLS07xhcSS!gdYU z@nri?_gQ$D1XV9i$~kC7escVzrBp2)%39ioF2G=+eiFFQfQg=S<^i}kg5&V{VMFQi zt#BMc6-a?YNi2n~feHz#{r7T9SJ9D>Q7A!LgA-I;Em@VIQ+PS@zn7qgQ*IJ^s`p~4 zH+wD+cUR@w0e=XQv*L<9REfdz%p>zM*wg^(uRU~2z`?W0-rnNCljH5}ZOD_7larz9 zgMS`NYz_Bfu*vs~-`2ce2$()Vb`3wfyWY(L5A5wdjpJ6nTc4K7EO@a-lCFKqv{gn| zKMZ!#ffqG}#SkkMw+M!-FYMk23N+!Lvu=xTnx|e!xN~}tJ`rez5JmDK8r^IYA9%aA zGiW5|8C*{zOD9rV7IrvkGQmH?zy%pvW#y0niG&cV(v^$f`!V6}QCA|cN@Zw;IEsxz zDRfX3!3{4y&TXf2V502s223$8>?PQxMd$cU8HRr&g&fKrd|$w-6Vq1SFP}YCXesp9 zTbdu(a|km|)qip!34(NQ_pIEm0+=$+V!trL9Qq5x8{Oa6rv>XvORH~a=tWYJHVmJj zkXx!|^!Y|BRbM*@70*X-nJF)C^=68v%kX7R66I)^JOKq8Ru&FQ`6H-ge5apYbL$2l z5aj_83;$ra>-RObhqe!nCil7@LZY}0f*%iPqd_VGyDL=DdN*%&u*FIL-Z_w%uS*3l zMP+a{mYQ?F@V38KSR!r;tAYmw7uac+*!Hoqg!at4R~f+z23gTFzUsF_@`Nmk$qp;E zAc%RRngYBG)_McF2IEY{kT!BJ z7J?7m$HDy;+D@Lv{8z4k$IlD~zG%g#Px{H8zZ!9}{DTNtED4j6=pg8ogX9pKB49~= z@DZLhY6pwG0TBvU2+6SDech?wse|46?%lgC-3@<5R8lFy+=Pla3@elqtUjytCi|?= z00_&_$1Kn-P!4D)FaIe(qO|EPEsu@E;g|L8oE#nN0KLrcncD%;kE-~kWGcq0oc2JZ zk@B+;w%$w!dn;I_BMpHK<4)I=b`L#q34$Wia-X*M>>M1eZ*NpNq5a+3a&9%JhN5Ch zU|lnbyU6SOfIdx54(r}4xG_MTU#zD84`R&PO1c1K6&bnCQXx|2A|Lods1f?Wv_gr$Bl z>*qTqojV#4=JhXjn0F=`2hg9WSU=i9daVb*=evC7722HF@6x+^^J3r43L^N4Ihb!riv^CA~YF7^}K(UB3Dm08+??Q=v~ zD1k(q?{Uid|FZz1r3NWR-g@)=L5 z=eE&4SR(ZC50|4Oqs#4KqKuxN_H;hrYvVPPG)Qrt!5HE`b(!Cf)X?y@M51#e8n-gz z4ol3whGg}0?mwJ;?PoP{zG1Xz)7s%Bx|yq8nJQcJZGF8->}?ojs2l@)|8@G`kV83y zpE8{bD6K)T+H`A}WFm_Iq#E=5`H#sD!JCu@jno55R5al+I2G~2RO$oIDEdFB z4Uj}Mm#mQX>Y_k-6(pQ{86(KJ*Elgn{>kUDy5sTw`9OEytZdQV@2ljYYNi6q5-vK+rZ>!GcFWh$a$wIA>iEkYVe!V^;x8%vfq;4^jp zVzGUH_2;T0H=QZmCc<>b2~E$(6(v7oVQs3 zs!<@imdU}2C*Lm3N*`RShcRsL$yRTm=$uV~WC9G1 zbL~K1R`T}kjoABs`%$I3x(W)xW6xrY;!(jkxMsRjlsNbq#}q7zw=CVi=$W?rC@3lY z!YJpmihkTDe`zb@QoCp7Y450gy|);pHD#nzRpgo;u;0y4HEW1&52M7LH6ZG%x(#PH z$ZOMt3FbW|?YyY{?_cyse9_l6FTK>YHF{{`)iZxlMW~Fg8caLB@aTB{%KbMQ$Ef}{i@F1%iDRZjJL)_X6?j%e=3(1)|^ z^sRPra=`A=on%BeTs0Gn!+J^PNBN0f=LFl+vl<^C9kR&x-Yv?H?ksvqabzVcz-OL@ z?pEy;{bHv(PA1cxpT|B#H72&_d8c;VYS5uN=bd!7m2;KY!=^9%CxfJCpi4_^GcI=% zY6B3Xt0apv6C+qFok@?4Kbd1MVE|Yi-`BwCGjmj4uIcQgMt$KCc4P2d`q}YE4%)*o z=QE4(U$HlZe;Kmb#<42gXkffW5{jbK!KJXY3l>Dge|-Pv`X&G6bJ8|@nPW}8sc*SF zP7#bg(s-!I+%WTjQhcG-OVt($A2S)=b~BBI|R3bnbN-7@3WQ3XBA&*9E1w2IKc{VC5*tao8RADwDigm!S5!5Z z2CxdWn3usP4?8~}cgkylyarC(QX-z@;2rgnas8gXGr?y3f+ng() zrmExZR_m{1{rSb%>(65|wcor`6c0Adr5f%xR$u-i^vo~qQr>OQT|=M!L*4dB!{IDH z3VsoKC@>M-|i(G?ifG(c+^ti}>B7{Bbv>)axnYIEU`=GN9q@4Y;Cq>+X~ zU-d|+G&8twW2N|KHA(97(qonZCv7Q31Q#J}(Hs&|pK`Np7XHl{qxRA$UY3=YrN~eM z2S?N6C(2Uk*Wm^!cjtH!fAvBRHg|%4ryltCKLlqsm{PfQgF<}P0@{Vx!Whc(MJU|U zp>>@~#m+BJeWCl-9D#mnw3;?lRQ)H_ZDC!$4<<(4J{IIY6)awQP^(I7Y=Kf4B2G^p zD59C;)Zn?1dFO@T6~5bAtW=Z~|2%G)WeRinfhl#e71&?901}0@cl!W$9khzz4Ip(X zR+Ag(03Ud4APKI7@65wvhhitl>UD8?Tp4(oCDaIo&-z$+I^=U|XEqKlE^82q)mAV1 zbE)>YHnGs0Mt4W2nz%oH-`+6)g@!&FWeT*VwY4lLaG)`TZ5zNe6{LSKCIA`fs_NA$ zIA4UJdb@9R+Pw|;v;xFSSl++lE1a^L?=#y7-ab+{3l8aAx{N6Y0a2Klb)(JAL*G*j6X|~YnrSMn zHb}j2&tSpFmHm(QX_eE$$ciw}7nWB|GcjG-wO!*e*7=R8=7<+WMVe#^O3NIN?7f=v zj5{Zt{3eVg5?ias(@}AANta@O(^g&dJ?Gw)?-W|#pyU_qQmfkFV14XK8<#ATU9ddpdc=QU-@UcH=(&tj`S#UAWb1{L%2xvdA?}BXLtV zzJg_wH;4s7tc^UX`^0(r#7bByJT=8f-7Ej?U3)lKzWckHm;@sjH`#vEJ#Z`fABTl7 zOX)EFm$0&gS$x=^V-zdwURbyB47iJYFK%1^A-IaW`7(@Spbw2rBqEiG}qZOkmRJLZ@X5qd*&L5=8TrJ^#iw(1Q*-`J)hpJc=4G$$h1MaBm0zi)v>A+^;N@=SenUK+a+T|DviB_}Q(y(PSk3W!uk12sKV0ubirjv5i_luE7P;Xftb|ly!O1w>FBUZ~@fcVK zXGof8q~~M|aZ94>^c5Ab)y$3W$|KSz_FcicgLfrYE@;ye&&2o~wSN0IeB$F@Qe)3* zS;#NOSxvw!se1z#d66-lz5lW)O+7g6PUl17E|kl2p3OFI`0HW=1^TB6A zzWl}vL1R^hJdRkcOFZjAYU2cS3tc*=-6cxngqFYaG`^D~-r`M;Nf*@!k-)~?^)F{C zOk~d^_+)i0y%Gou?aj;UQrY39zw*19lG0;x>+ThwK~fhj3zF=LH1N+zteS-d@kGnq z)S!Qtr%_^cyW-95yJHe+eKnZ`n#?MkDt@k~_fkn~r{(Wh307Y#gnzp-mZdtnhbf z)uPSZ|9(GzQbHag%9O_N327Ilt>EwsB+z3qKck>GmYkKRQEt=Yh5ZdL+Z~C<8GqL0 zptiDl8UFYAXWRnj-iFHATIW^QyKijP7Vav%q(g-gMRN`+M4G7<=Y9|L(}CYmHqFlL z)-_CnYiX{KMUUnsjCr?u$#)UIt@sH{em}j=88Ez&g(#T`5)zM}-kbh5OJ?uAy6Dwc zl=WGuDKsaqK6KrRDT``Kr7M0{lGsX3iYR)H`bSI>WAvz;$|)j!SJcfw4&kLMuW zV;3Z;o=_*`X5~9CFtorE*cG@ruDNoL+B|opimznDeEsAKUKe5!ofg0Lt>(Mn{SrR^ z%i0XaXP;2hc#}LKmVuTZAu28d>l5@p&!7+q2WTJ=LOr!KR zF*tbV$qdEReHOM;oBO8;`raz-d`U7pbK&TE@&Q=`O~GVva+6NP?;Bsb$>NY?j?WB@ zFBTcCd(vhvxu(k4T&>`G$j}kJ$l6h_j14Z`1=l)$IfSBYo}5cO{9_~QkVO%RDQmrV zGVmdp2;X=%($)Yy@a&}8v9%r3(xh!6&s)m;*>-GY_~1_QoZ^6c43Af?#EV6I`P3_Y zBw6%#FY&A*29_S&O6+C(`{D_8!W_?<@oQa13Kaoe-UrhC1)sRP^KG znG-j6Ql}@2v>JOSv8~S*D*99VWvKpJ^awYr3c^D97^d<3QvSaY37Zf*2T;B4CfsG0zUnS+@H?IxG}ELnaW>fXngEj^M{@lrt-_n4(bD;sL6wg9U$Hi zGbpd2Y!XW+t)9DvA@@1>P*@1fG+uzlemuEa-7ccu`XYuw=vsT=OEAcJSikWS{`4(W zh;nj)zvc<_m3Mcl9~*wPryLWbe(SQjb@7_9fydTZLUQ9daY3cuxZJGYSLOCi+JYO- zE|m-B3XFFJ;SidU6c!Uc6!?+<|aEWU}TFW7y3jbbgmg-b!BtPjvAz>Pft+rs*~ z*tr}ak;6ZK&TTz{{_qscX7j)|8cb1AF6C9iqsW9mfmS(SMWjO=q>+vE_DNb$ygqLfuUXpU1xWazaR_=uN4$ZYh; zod6Q+3$y5XIl}%-6oSKdE^y}q0|QR8lXjRqOJmWy$=y4y7;V}}T9fArMKQ>i^}&i1 znOUjLTpC+Q45Sj-($zaFv$*0s<7&o5_YJ-z{M>74w?;j-68JrUoqOFNpLzWSEJAwM zcJLZ?>(^=W2CD9ViH0hcgNrLYmq%_Nd*A@H$hCFA!d4c%dI9lDxJrig!~%N&oGci= zW%#Ztw1BLHC8u*Xkv#IrlZ}I;f`Xqven7(*e4pWXK-GbdF5-pUx2&ymQTL&b-ur{; zepW(_>Y=^kY(1O0>s7bhWU4uT#~_%~`Aeo0+2QymW~Lf5&yC;& z5jCF+dUVHpZ1+ReIcMv%cN{>^8?T+gqe+P`lq3@XU({5<{HrOF@ov? zmf|m9&I~}`Jwrn*Py`3mwMzyc_5s!IT>Xc$RnNz#Du)|Q7}th}q~+oS6%@b`Lr442 ze!_xLV2%KeurbnhuQl*sI))=I#!@5njG-{l|45;ttW5V~n~l-Ke=mlq%J_?0dWUmw z;(U}OtL-n};3=z%{^L59fRBdbU#Y?)1ivKI2skajkDWS~`rvH5>lCj2$6i%fuzL>T zX1>*l3-OBN;pSkGfh!M(@`0i{q8Z2)?0Ka@Q0P0tk%chv_$Ir@kL5O>ynhX&Y6@^jL z(XkkYhPAzjgulK_S6c#cX@x4I^6=RQBLfeWjVK(xe*6oKx?7O6FhPEh`d~ixF6ulp zV)5D5M$L2PYE0%PDdZg08MekQ{;B)e5ZSF9%RZ_v&^oBFpF)B?vJ!qU8(@)yhs^td z9tio{t4I!$({UKPBUp@ZVglOrXhc9=yW2T_D;(fM{p3$DEm8V-1>P5k=|A4-cK#zn zV5fq!%D~9G#7LKi7qz||$(<)|$6x;M<05=cMM_!jTswutysS(w`-|Oom)}|P3 zDqKGN6yuW~evNxHv5_V9jT?PG@`;%5Hk3IYe8A)SDOBWQ$Qp!DH(GiISE-m#U0d}! zDBc^-5T%|D5wYd6NA*W|Shws`-e^cv!~>JZ`{I|*qt(*I)Cnnw!vKt_-~aL9xaZ`s z2Lk9BB(n0+)&rz+vtM5!X|hUCvo3j*^2J=@5@+w`tG=mk#xGpA77SI51NLI3tnY72d`M(L!7&7#Q2@I?+6};ITj0nJ$4~~qa{?g`_^p`w%sz+C zF)q?N1mg@KKy1FffD<*DuX9LBN{Ru3e!nFWj*vnCH6|2<>jon{tP|KSe5j$RX^%uE zEIH_!HPJnZxz&yivC_v5vw)l5g59sP6pmj=xuRd{wK9Try$6=XsY2@B7J-r_M)cE} z<66HD#<~{`xGO$D5G48q_IZC#M?##n&q>-C>HAS(*CiBMlv`Efwx)Y zl{^xR-e~n!ic0fUC)Ho&O7b`)NEnUnk3`~WF8^_3Z(;41)U>is!@02eQNq=}QvM`3 zyzyGV9s^4#;HKa{NYea5(zBpve)N<5AeI#Zal!Y&K^Ss^p(q}56&#t`ajfRqAeI9t z4BH=|i3;7G3$j0%**?P=dcI%_1*Z(>4Rlnuvwg$9a-l?kkxKwreG;eLo*f}N8tXi& zJMU!+9aS@f%H;y0D5udN#uts<^d!k2>g~qyNZ0)N#%eRKi(&Aoo9?xK3jITF?eF6= zwri#4iEBXn)$7Mm)MXf7yWPvIKljz}lS5HZ6!ao-sX^Oo%XF zF^d+EHu7xIsO1g#J*ZPfJF96-?|Mq~x6iY!^#c8Zo$=13V~v~-b3msBV|*#813*y$ z$d$6F;h{e#qKLqVBMc75Xa>%@r7 z&HD)ScCchjs2_!!3r=+_11lcA+Y>#ir>&WBc;^NmY zwS>J3v;wuurJa^#`3tk*MfYx#+E*~dxi3Nxd4cjics@OisYZ#TDoU2G2n1F9epAkH zV!!vGicia{o}g7ZOWD=t&9?w{r^C|jv*f8ov2}vT35JMe2ABEaOIYw;mWc!Gv!Bma zJuk1_$y}+LA7a#Am2q9wX3J@ws{9?zyX`XRQ?F`s zJatoX@=Znx^bOO*0qW|tdo-j%tOBjzcnU6p2XOw@;P>xJJlEQ-)!)g=K6;(oRrC(A zeZk7t=hJC5jWTN_Rcj}TX_WRo);pNkgR#nHZE>NrrnMo=*5#+R}5k6G;(arhDUx5^wtN*kF%@qXkC((Bzae_9A$ zbwEb~kqQ7cEaLs6V{mg@sNtZAY^3vbpPmxa;O>5d7a~W;C?{k!^>HltIbC%)J8qlq zHRt`{Vb|!426#W&Ygrv^PkvlEWDxlENSg3m zWpsFoE1&t|L(1H-wyjF1_gNjZ3V0H*rkj$==)rmpa=-_jrBF4>WcCbp@{kcWB7Qj2 zlS`NBA9wG?)%PC$#+0z#A?TeO{EVNgcibAjbMne_^uvq$7SYDtj?_)(WjxXQi49y` zhZKX;)%Wg_#dOvSV7nIaP4X)E#)IH=3J_1Z-`+YnvQ5koP`A^K-Ze4x$@$@=jngEc ztWs+KC**T*@c^g1ZszqO0(-dv--FI$wlz0jH=7X!ReZx~u8HS+Z>}xtm*Ko`KR@*P z8aCx^XQt4_ucE3e_4O(O4FUPIP}t%I0yxn z_9z<`gD3@VdMXuvHh3tRS?8CJ;$nY_dbZSf1fvL3p>z4fW~L*czb}9#)6@UFfO4pm zfhyD1>H%*BN6=z?lmdR5qurN|l*5r^u_#IDZ3%2UUTCO&@iS~dNr@3HZQcLR0wh9Z zyaKVOC*wUgF>5$F8}K0D)7(h}+go~v7EMhIW{dOPQs2nex@sj9T}GS52;&i(-Kz8n z92hxJd|Fc_Q{{fd9zueaV!j@AVrx67yG3B5m_|w;7W-H+%(kag?3~LKd0(ZgXP#Rn z8NnXo_2cF9l9}hBznyW2k=LAYT4-lpK(q`Jx=KLikq9#}SbAWb3giNKqh|U#eyMq* z6CB?mF^$>7n}U?SZ8opP?V2ieqj*~OoF}=rmrU2DcPn+3CK^8tx?(~fd`B}x-?>xb zb@{|xD42j7Wp+NF80%rUdTZGXlC9Bc=Ieg<>~0Mf#N z0Dw+JDd_xwlcAvMf&;t$Q3+hxV6ut0tPmF4EFPy5A zib=k;dSmrM;@``$&%Ub$EVUaG1_gZ&&z9@`iw`%&O)Q;HLSlH(IBX_k93WOW zNehm(Pf#EZZkLc6{xxo7!q!QWEMK8&D&)*A9}|s@c+k6DoG`iIB=>pc=F2FS@3~x0 zJ8I{2uCJm|=RMRX*!xtTpI$ud2_U=$hl%l#kw>tb1K8;!%?OU$sM*(}hvK7fb=i$-sOjw}*t&d0AHJ!617PPUTB zLm%0`-_Xsh2A|)%g#G*?!7rR#62yV8?7#JI@*aOr#YWv)6K8Jf#kD7w9=+{{w%TLU z*V^pJLbZwJ=?|QN2F@0sd3;xpcI`esQhQ*o!%X+nNUSw=(#A-TH}G4rB}-_|=DY_E zK13yJgnjvY$Xdh(c#^BM{Be!Ei<*n(5$(Wd+`twsFlf>2bR zak{)#2uTV2fD;6C3ZmR4)I_sAdT!ErTLn&sK}PhDC!T37sO!EhlUj28qJqv1uDt zNKcq-Q$Ni06tfV(Q!BADI?_ETexjh4=|t8=R|byW8&ImA!NrMaR$!y0=cVzIoD zv@`fnjA7LQr{e`bU526b6}ZX|4^30)WRI0cySb`lI1=e9`B;t$QferhQ?+?5OIoJ? z?H&aH4Ef-}{+|aCmro<8N5`jUKei^iX7h|i~6Wq%c!z7>ai}uMHhS#UaQ&$Os ziY_SLd1P~c!JJVs)WK$WWCRZTyrd@Kv4HY0(X4!o@OhF{ zXxWwCG3u2oqwh_O%C=iMQu9PC8tDuaoWRF*k-z-o?;Fi+WyW#{SXBYdG<*{c5{qzx z4}<6KIz*D4-al#^?Bp6qD5H;mkZWO^mX_S;V5Hd7)Y15f#-KRf9CWhasK!Jkob`E8+Bky`u&6xfhg9Qez*FYZ`UTh?x;$k)!-` z$AcNdv^`b#ep6jXJJ{K!LIsPFa2HWmRaZ9#U zawE&7_JlB>U~{Kzo4wxfEeQ9;{YUREPM(mPd#5hqQ#T@{fnPZqJm*Z$*p|2#J&!bt zNzK&i@gPolV68{AW6NYs?iH`V_MmbJC z&mH8-+dEYJ+v`WyTE3rbmn=Ia%|pER7Y#XVqUn@fn4zi7OTcl!E-GPBwg=JwT8)wY`JQV2Rk z&v+kTq9jmVJqz4d%nED<%QEWtxwkD*oC3=DhL}BFj;?)YiN5TVJUIJ1SRQ%Xk5WH< zYX}pB&);*9T|5^`(@kd)953PMVErIR(d_$I5?jHd{kS6A@qN`V3DJ;%=1hH>|E5v1 zDKVU#y>nn>n`W(lFVl!$;^OHQ-DO5>zA=%k$$mGh$d6>kuYS2N`f^lT`A;GCVa8r_ z-Zin2HM^wF^w8=xUqG7OZTaP-j32l2gfEc|Txoy%-?|NRSooM-SY7lbFCQcL_iVE^ z@j%(Y7@9dwahS zw*Rijr5oisP;^0k)-5YUSnPwh9<@f)dFJwGvJXU(g}eCJLIfle=Z;&FWp%n87T#(9 zsdmy&#+}mxQqtxrltDriBS=u3zx)~%BKV8sbFQd6 zTFgRCY1%@9xK-z*Z)eo&n7<;g9brMQbRY6k=J}u1#Mr!A*vMO|E+{C~!Hc4Nz@`rS zX6ACx-GN`@TKa3fqDq8@tioSpK8T-1_UmEA&|Q;hOCJoR4Z^`g&X9gc7QgKIk12>J zXy{;;GEb znd8403dH{)*p#x-d+EB|Inm{1%wc<#fOLm@pmpa9+|SGJ;Bs;cE_c~Q{b9A!Dzn{c0~y@x;?F`C+Cve zhTQPZ8K4~$|DCTXLP99Yg_4YuRNg2sX#^`F2(`NXDpmN|N&*s1 zy0MJJ(!YW9g9!5l3zl&>GH5t2xI8nG^7L(c(IIyI;=`AlyNbj%jm(yMv>NntZnpl? zXDH7IOq8!gnT@xpJ;D2k(4{qf57WpmDwJJ5^d|GFd3l*s>$I39c;8Ol{+{NOmoW_? zB#7FX!aQfQG~~8lA-VYPu6)5ZI}xDIQeV^xV9% zmr*Fc*%c-Gq|5r%?f(B=2wy7kt)1^m>o~aW;kW%CY0xx!kNz|bGb9)6;;49iXZa=% z?FsqxWqGC@*Tn=(OV*Mk(%vhd6MVX8ZkOJ?ulTOv(B)NEE^7$Ic_0Ic*aou5^N4fc zi`*{USUosb!POx~!a9~9J@3kwpEXIq$*!YgcM$bo2zZ<{rggt9STe3hQ`~|CZC+;S zcW<7$y}pA47g2iq>CI+?)I|ZP@e3tVr7juXJwXVwgSX(x~hI_zZ2qA1A{eP7Gx?ub{l@Rp%dQoPO;sFzJLBer}eeUajF&`r!PAJBUYRn$h`->R2+jjTqrTrpQuX z!07YEv6*cuNR$3sS8vG z;r7m?@s`Z^BB+gEqLF|crqdUp$@<{ffX%_RmF{sdhjmQnUFz7nOX>1BnDh)P;7=o# zT)D5b(wKWw<@)Pt&~vr%>@TeQD(mR9(vfN?bp-7Sa{`{pC2qsgeEFS2ucvbRHpx|g zCs(q~03uda#C~$iw^R3AG%0LogUMnN0sY288k=3`7DSb`;OqltROD6|$!)yZxKx-f z@^|>e&gwjETN-gRUZIa(ztc}?B1Qo4sSQ@w)&JRnKPk8NaM4XR5{D&_km&! zvP=mpT(&(0|GO1mw~ss%K2W%Jw>T_3*(R~2ca#d?ZNM*zHhW^fnR2O_pPqSxsb;|Q z<(!BT(P_R*f=Y0o+oJa^xZqe#OlYqCnoEL<)>59ojZ+huW;knlE@R}|rntP4@ayUb zj$}V3O_KNviVw*m9z!t0N`%n_c>1bu#rwa1Ki_+oj07DnVdqgjnjK~GRGoSHl6phl zGEeRZ4!+BoW(L=!`s`Lxyxo(PaUT!r!Bp;&kt-#BU0<4oeAjQX}| zVw6d_+6>Q6h$aT7u`j&-94Q4Zd+WU`-#(vcy!;h&b7I8Q&Vo;^99JNFuPe3F$cp?v z!SBU~(u{sa(w%zm?_n4&Zt!9@qRxq_)#_8Krv707z{>3tKvouvfv@WwhjP9$%L{v3 zS38<#Tr4VZL<5NM^pmfw&%HY>eL*OIO{Ay-8{a6J4Zy5?2Lb);V(p?Xq@LIl9}Oyguz1Eg7SJa@Ip-MgFD z0ynOK?i*>OYqkoHh``QiMn();_1G!(VO9!)YJV2|d86c6XpnKie}q$CO9uXgzCaP< zg@J6|y&F_jjHLYS_}tj2I@3mn_}v{n*H|owPBgQ!6Km8ViJ-ppqLB3a?nTp-Z#>K- z2y#=sZZA-X({%Tr!TlK5?ty^;_>6ius}j+x_uB)_b_y7 z6EWMyLGmk_{I+^6)u$uR9-s(##z`=N#fx@IM^52q!gfL`M|+h}gSW(9BCTp@Ztj*4 z&7bYjk*S%PnKy4Rs6^Th)D+1SN)2cNP-YnT`;4{P2Tfbc7375{_1d5MbZPBy?+TZX z(VXvk^)J<}L|oqUS1)cVAtrZ1nGgmM+G&*#`(VbDz|MD8Ppyq?5r<#VmJY$IP}rnX z2YMFZEv#Nu?g>)~TopzDR02dD26AaBbg$9w8<=P~0my41p*nZ#y*LoRWF#eTKm!#V zO3iF+o?RK0?mKSxU=2tj4q4B?J#BW<)?g6fwMT?AOw=ibrr$J^uS^FUJb%rC(Cqqn zJza&4mC3Qd9Za2gCM>hRc=DKce&%ple$M4$WepblC?0d07hm;?mHLHAuU@`93pNSJ zc{8&YHSTztjz*+Z?~@84B_Bovm73h5hV$KokuNzKNI(k=wt=p)`0u~`f`Xo|t{?-) zAY~(LNJ2F<<>hH$%yqWoERh`0z+x^`tl;hXs6XfluI^sV6ZCPNwv%E z2oo_@@2O*VjuVA73L)*y95wxZv?rS_;>^X59J!lUE? z51k!!qK0fin9V9;C2fAK`ulhP)|uT1sJWpIcoJ+U!6E5ZYezT_Nafq@h{_U?R&fy+ z&5DFfas7^tl=XMDe~8n^M0!4TG{!#U+(-V&Z!<)@ka3v-0}1?O{JnU=?2o?^0~b`i zW)Y;(ssi-;>V0{v?oDkMw?Qt7kJWavoCX-;H**UT|1f5#E22Gb;&UiCwjzjtTtS%R zTMddK8QzhFWJXVx{m7v`;Fn-Qn-KGvyz}bmHN?)uEvqrfc{OLe>%4&1E+j(loa8pI zyi)P?VpjKrK=8hyLoJYB^z_JL8Lp`EN3T`x{HjdnA+Md@4YM0#OLURZ9UYo93wO8Y zP^p!rff5r?Ob?fX+-I2jq!st=GBqvv%prDw--pB^(sRnIo#0>mQ`1NsgBwaXxbBi+ z#J1pYct1ZQv)FI=>I26~Z?HHkS56qqgja>mvvs<-u07 z8-KCczkKBKedDw}d4^ELBS`iY3td^E zIL*yJ+o;}EHTTTu1~fZhV*~pf6rL6^>D>)43>+g+g=T;!F#P+#z-f_A5UqM!KbozB z0RWhD+NXStg&G5NqlUu510b>o$7N#9?KU++)aLt?GgZ>>>ss0gIvMC~I;Dv?O5tAd zzt#1cj4EF5yEYMV-NXaENt*ZLj=@mM%v@Sh8N}$KcIXw5R*W=8Z^Uz zJ9=c(^47D#R$-XY@e?{A34)~Ko|F1+(Xqy8218=?{q(q;8tF*atiwdEDwdH>_h=|J zxtulIMxf3tC~dT6^myCL9Tu@@Hz$*XvE-%ZyYu@)K!`l_zWshEKsH8Rzy37Sx&zKA zhDJuHNjzA+DDby!<6snNbmq_0ObBo@RG?A+-+;}h?{sZMtd8;a&)l61+3(Qrb5y!@ zWoMg$XM%D#rE@@G_xu9`oF--L#m#ZVnm4FpyR%oCu#VnA4dho{#^ zA({L$0d>O#VeJrzfPky#R?#a7J2AX1g&;dMyWv4CjqtT+Z|Dum_i%V+Obxsm{mWKw z;pyJ&=F~r?+SL)W!x_#o4heJaoM{K6ELwr^y0N_0-8;R)qcfKswsKm^j7%#4q0~Is--})&!%6sawusBfdZ8H;EM`iN;p~4tXyiR+s2M{l8DnCm1#?uo z7Tz|jrY9Q8TP#eyIFPgSsUN5IsS#4YT{&BIzgq~TXnXFxdo%k#8Z;mXK%0p+Azv@7 ztoxDW(2E$wh(x|k&5vm zKdSF<=CQlLY-Dv}PbcGf7N2u}Lk~hE2kxZSvo|@iwTBthwHJKl?$y3>Cytjc@ZRSO zboaopy0T%u&iwb}Ve|}M*JH2$;nYb*AV9OU$2huwO*wC$Id`1*71od|b2Pj8t@6tE zrEK~v0=u#ZT(=%O>HK;>eM&kqYn5(#NoVOb=He;M-9H7wx}_5+IL+06E`>2A#4>*A zS9fOn`#c#&A+go6VT$!Qr}~N1w9gSe{;oI-aqquM+Ev56h`-_K*jizK*+F^ja0;D%EDl&e{G!i@_lF5T;UC`8daOr{7n>xk-d zh&Um;ip%pSXjvOzty9$Yxp$uDu;RU8wODhvyy)fJQF286zlE6erDfFx{HsDDV90xb;3iey^HW=J%YjUm&KL5kk+Cxx+r2toNq;o z6Z?I>=ZuSeXlN*cAa{;`)43KYD~2?ZyL9;8wPs94(@v}QY847gB8J+*^;b(~!J*?RbEIsdiQctp^ zOyHX4&K9HVh@sx-+wIL}<`ywi494ClS55q=WPkKK;=36xWHZa=c!ZYl!#0B8+StdL z!s4`u+4C=B4aui>!A04ncwye@9a-%GiOUg*7J0!YXQz@A<161rsQ4Me(P|&ZLuT+I zRVx{+w60#%RNepgKJO#m^(ytoiCfHTS{S}4=)k7G4&D>NK(zhS`*zW?*aAt9*)+10 z?6dqJT#>T$@cCmch;X6^bRy^>difrMP0HbLvVPQHkI%=2qP8Mue`h)J>hYEVCwZ1| zzicamRwhIGyeC8N+5UUZ$sD*NQwz6f5v5WL4E;nlmlBDuPGS$aFk}}079l>B{_`i` z$#NN}sQNHDwAV)(%YB`J@?Z zh;yka8^bcrw|}f>tA0hu@+TER_+3ca8t1>LUOo5!l7i&iEc%r6aSGk>t^TV-OC}r= zA=_hPb#tdRwfRhiYd{P8VGr1vaEwezKg9binC^Lhb!eg4s$z8cr7bDZ|>EJCpd@s z6F+#&IW=b`H|I+{KEEOYqLgc&qan+KD*|Q&Rs^f1=y6%3-l&sLmN?F`3zNC?{Ja1e zspxrQd57u8{Kv|;bzNik*#w5+^_|#4AT@RVXj+J_Xwoa2cjTgUk$Em z8Ff5&5Q%Zso%{6d(X|tumiZc9c0PF?m0wow_PHT#M_UV5rN?uOtc81=jIO*S|M+M} z+yqWBOa!=XH?cYZDAZv#`amZZ>XCXV$OO~6UCjNkQ3nZD#^>Q-vWn0t=%W< zE{_}@P>N=snwkPc&KDrHE-%C91q(=s0AM_Vh}BBHWc4UNf6hhicSeCkqorjku(p7k zf7TSq7Td`@OQ z!|%C>Q!u&#ZjQV6DS81z6om#sWDf?HXsTES)hY+al@s9z)deoHvG? z^Q4oUP8A<=ZJP+w)9VH|S|c$N4Gp^K*MOaDYa>hbLRJsgF0JC#$jAm@>A)@trcywy zK&LLj-C+tehC&U9Mk$1Q%6=~v)=3l~v_S6Z&5l=qFfj}wWtg5wnexT*5=aFSbC^yh z#|YH`ImgwnBWm+20&8V)j97*K=e_<)9>tsdrqygkGGq0(4w)fz9Z80V>LZL0+!ei@RF#4NvcFk+g@5>M$sE{~zEQaC8wyqkbCQ4l{AssKlKuGOw@mX3_!iVTBBE{1 zhsU?oCybe{4z=dz(-lVDWaph<4r~RO3na>j*RO9&kc9$V0HCITQ!!LBtfJ!mi8L6e z09!}69ILBUrKJs1{ugz1X&XVOlO)OtWJzp&-#n89_I{6WU&OOUDctI3L@>PUUtiIY z*^?^w$$QzIdr)#gXxYx07g>#&vDrF!@V@YXbW(zB^OSV&KS}9~(6d~&YguC9UmXC) z(qNzy*N#g?Sv(Dt-7bavV&5*kW-+U}7eM)f`7f!x> zYHjv#LtbQcCDqFL!y^iqGJ~BD3zlS+>)BtJ2@sbYNowstz*Pg%_)_ z%)UF&AJwwRj(ByM@XO>JIB)=FAHcj6wx#>sMUov_3W|z>!0-U0+rFHWzki)@9Zqvo z4Ea?zxFDZl2zCeq0|PXz>t807u-!0y%F|5T{tjF%!NhL&V_=}EbH;MtgF{hmp;%&Q zz||{P1o-&uQ3O2vS6AqHpcsQ@V*kE|bELO|- zpZfY^Qn$e^SE{!LC%SJJ;E>8n`D3+#Vkd3QX&$RB3ekOB0gH%evi`-30u_|p+{E~~ z@CW7PBYyW}%`RMcfu|<2tt^B0H~d7~LuR@NJPKpek%e_&-Oqxf@l*GgJeU|6sx;>9}HeONI_+~ z!fh?)q$_lr>2|*zxfNovo1a(&b|t76_sHcxbua14q=Nq}+X@K^(y$sN66>?+@o^}YLmT_YtB&FSH}xU>Xo_bfM1pWz{ZbPOZX2`8m&RogC(v^Vkp z5Zr)(1g`4<3y&+f77#%FP{V}Rg)|?^qrEjiLmGGA29egRmm)lCAN-rai(S6mzWPEr zl;-e)f;sc{2V=vTnN{w^QztubK5e*hv*5=GWt+rSXBiRm-GlXCG;)KU4Hi8|W?v?( zd$d%xPLo6S&vUw$52;9IIAIX`C=a2?R|>K6O_h~{OV=EP*2@AVkEc#g+W=Vy7Ifuk zmTUhWn@V%jk+SiQ*O8duXKIiV1AOAtDYoKX=`JN;$-stRSXhYIJ-$%L7XkD&>ruMA z#zw_@TYH6@5hV{tF5j+ae?2ndmWe^oS`CH{8H;{BHFbnUq0Y4x>3mw?=8(ctEg*KV zv>b=YwZhgX-$G<*ARl1HU?3|ea9szlV-D(BQ*e#*1QIXcC~{MajLCk(0qXVY za8kkdm{}pi`AW&Sk;^a%=IZCSK?vBQ-K}E2En8e#I`R3L!|yi6VnGGFH;uob{4Df`Pj#& zW9(qw-s%JU#-ojYa&uvcB6jBR#ppt2x4xf6gijid3HBaEWlbb&kKE{3-wk7wq?5lK6cnU@d+&|5*Y5VRsmpCt4+uE!*f;0pK2{}?qkCve3-yutwFd|i`l4AE41FJK zP<8He$;A6sNSp$|8;J9O+bYX=B6O>9aKXeBy~A+@vn{#4+kjvG%QgWK!hhJY4j`3F z`12%oALvCPljlvlOo=(J?(P8IrWDoG$UR-tyT~^k`uj7;oIIwV@-^!QwM>IGz=z(n zO3T`h!$BH{;~c6js@k-!Tv>)1onzRE_V7EOCE`CHjos@;QJjmtEq_-S+O^AyP5HC; zPy9MyJuH2b#DteoNJxu`r|j@r8*?E&BxFCdUYa03=E5F4LV zgl&}B9sx^S!EX@aKt=L?QPDMje++#%=$X)h9bD-&LeKKXm+@M?;W}o)K)bn)o7Men z&>vV{T9VD`kG8ice=`;x3%`3*K>>dE$<&uY0HDJ$2>t+l;EnMmp!JHJb#W1YeaVB; zCs5#n4o6STRtLL``*_X46DOJr3$;=|fB=Mb9%GsMCo~LX0`6*9%C&;)l|W$5$q}Sk zK!lWv&zBTy(wGgA=4OMV5Ds5J`%X?;HNJ`*hGCAp=SnLpD-GlByhoGYb#*Rp)HgJo zxHkZ?Q^w>}8LhY^6%lL)X_&cf$m4Fu={X#JqI`*8JH)G8RN zNtZ0aR$vn>o~?|Hy+H*vG&BVEC;_mnhcpsV^2^e2$;8A29a55#4(kW_%(-9!4o(mB zZ4gF;!sff1gM(EBwcEyG03+GD*(GCh%%RcsD#(psU{Fy}kp&S;>2aurn&^HI+k_iL zXj|p@Zqo#=f^xqEP&M3aOp)!t4ziF+HAoYWHB1=n`UMUqZ(hHKS*2#ao<5=kRa*(PPKny4TOo zJ4kH=8s`+%*2?3t^Hqjcm#$r_tF9h$sOIM7eK$6+csT#8{;1!lS23c=G4^g zjDy&!t>+Nj<0=OIE%BCOx5m{H4inCI07${BeXpyL=zO?=mXp+q!DEy_+v%w*BXC`>v z2$b&?RizEikBreLgCnBl8WBIq|^4J_9M+W6wL79LiLzz3;NxMZ_dh zIcPsc=4RqPFa31m)Pg`AB+G8cvJ6h00_5|y8o#;_$OALe?2*j}2 zY)50|>v)~5Q^V;|Q7b#-;mn|@wd=`NA79$n*#`?I;28SOVEU-l@cLaM)}0w6!6Gg$(ZlwG*GC?O8<5n~wOkKLw?V+Pja$cliMF55fr&1+Ewn7U3SNJtTMOEnU%1Q87}blK&!Prdv+CdW9WC*9}o=A zRSM>J2WGQ?z#dHqti+EVCM>cAK8CMx$?}Z?#~_}TKDyjhunWc!GRrfUrU)r*O5Mk%=H~3P`oWUo`_-NA zS7ClrsKYsEg{7&!>WJczBOV}{v#I3O%f6kEFgq6bBvZuw;cLJB3#ZPT9t~n|(~AdG zsi`Rk)uPUo^O>rON`l8p|K|M*cBg2OBn>L}9N(T@w;&{QvNYpnDw$^_r>5>r?2i2N zvC4{(BwbqSIaW0X4UIq3Kc3w>(hO-t*SQbe3Q5a?3tQ+4fo?oBZBYZIspSpW@_;{q zPT>!|_`?W65B$i|fO&4_(V^J(Zf&-6z`2%BXg^(Eb+s&x1tIr-I5llE!mVJ%(>kMe z>=*_Cj{1cK_FB_qeJAiZfzaJy-KkUQIMxxs%aG4?eJq)tp3ay)q*-yqJ#nVx#t+nY z3;d`6^*-Z2;Q^*1kUqoa2b|ZW?A_g?^r~v$q+{2V2fEqX@qM=+s0b#`tSn?VPkDY) zW<%ifQ3yJs$)M&;>G`Lq0mH^$!4}%BU<7hwSOrL%Qe|aj_d{7P78#N#Ua~DP+Kk2c z+_{KcA2`7bSN4mH;-;ws*-EuxJE4yx$u8RvyLkD}Y;T9Q&YbyKZvn4AHt2{30hM}J zIRH=_R{-3weB3}Xclnp31WtytFTL(MS<;NJqm>llDA@TImzU+Sg;iBvpjcPXlxfnZ zTpKDXR#cg~{CNK9CDN~x;_u^#+|ZVWl8dBduV;hf^^;ls^+20HE8$da;fio}u-_2I zxq5iqy)^DnZO8L&af5E+QS}QUX|M)@iviSna5DlSW=ezFp{c=Q7OF>DFX&3$@Vdsv zoU|p7hwcUiJO~xO;;R;Hz*!+hqJ^he+@o$Tn_OK3)eJ~Ekb5&r;UuJpv8N( zh66#Wx=@Nb(z=+;`d zOOOzSM@#^Os*uYA7i7-A8HmSS&=hUmjBf>7CUzZc50hFyB8jX*01Ht z83h)!5s zyriI@!?R(y0ddQWW~lNwCh*JwA3d{j#>nW1ghb3e?u)~9@HlYn-VNCj3=DKebN9qY zL=R5;d0m)Hm;T*;@V6tKNQ&RM488T6is=n+>><}pckLTkqw5YwC@fVw2exx>XN_Bn zI{oSz_`<%{KM|nSPan%F6MSJ1SBeOT=Mt*D6!)>+bPj4|X&O2t z-@*`u`#KY)nGeeQ9Y{2&RO-EZ_W->DQw-O^@uu8t8MZ_~`?Dec1PVLpqRkAFR6;fI z31Mse_Wir^z0;cr4zJbXq8=C>85*WPU)9Bw5mDC9)canz>L$Gtn68ykW z{^kj$F?th$xoj#&nEsA>8pkr8A7}VRQJXbz{o`Sk3P&)hpQbqbzjj zT#E1CDmD(w4~qeoR*#cUlNFR^vV9vSP7XKgvgChc)zqJVSXRbB)+hMDuO5!0KVK4_ z)Ts{h0{ZmH1k!LFoF60#JhLzEO45;Kb&a^92=p&t@{Eh=BNr?`7@$yGVBaeRa>MiE zu}Pg8(90qi+r2z%YYRqL1QM7##6Qz#Au*!85-ujkK4JnWOcHP3epvbha20vg@OoUC zHzIHpTooS_ox)bzne)#|z`+KEPx%&;sHB}}w7DY^)p=7F#FSj@3;Sw!DcbXh5WN3( r_s~Z}J?DS^i2Sb~x&Qz5eujA&RyZ4;KT-;C6NIF5TDwBiF5>?H=IDmN literal 0 HcmV?d00001 diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst index 30b03ad872..15ed40e0ec 100644 --- a/doc/src/pair_charmm.rst +++ b/doc/src/pair_charmm.rst @@ -112,26 +112,22 @@ Description These pair styles compute Lennard Jones (LJ) and Coulombic interactions with additional switching or shifting functions that ramp the energy and/or force smoothly to zero between an inner and outer -cutoff. They are implementations of the widely used CHARMM force -field used in the `CHARMM `_ MD code (and -others). See :ref:`(MacKerell) ` for a description of the -CHARMM force field. +cutoff. They implement the widely used CHARMM force field, see +:doc:`Howto discussion on biomolecular force fields ` for +details. The styles with *charmm* (not *charmmfsw* or *charmmfsh*\ ) in their name are the older, original LAMMPS implementations. They compute the -LJ and Coulombic interactions with an energy switching function (esw, -shown in the formula below as S(r)), which ramps the energy smoothly -to zero between the inner and outer cutoff. This can cause -irregularities in pairwise forces (due to the discontinuous second -derivative of energy at the boundaries of the switching region), which -in some cases can result in detectable artifacts in an MD simulation. +LJ and Coulombic interactions with an energy switching function which +ramps the energy smoothly to zero between the inner and outer cutoff. +This can cause irregularities in pairwise forces (due to the discontinuous +second derivative of energy at the boundaries of the switching region), +which in some cases can result in detectable artifacts in an MD simulation. The newer styles with *charmmfsw* or *charmmfsh* in their name replace the energy switching with force switching (fsw) and force shifting (fsh) functions, for LJ and Coulombic interactions respectively. -These follow the formulas and description given in -:ref:`(Steinbach) ` and :ref:`(Brooks) ` to minimize these -artifacts. + .. note:: @@ -152,26 +148,6 @@ artifacts. the CHARMM force field energies and forces, when using one of these two CHARMM pair styles. -.. math:: - - E = & LJ(r) \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * LJ(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ - E = & C(r) \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * C(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\ - LJ(r) = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] \\ - C(r) = & \frac{C q_i q_j}{ \epsilon r} \\ - S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 - \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} - { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } - -where S(r) is the energy switching function mentioned above for the -*charmm* styles. See the :ref:`(Steinbach) ` paper for the -functional forms of the force switching and force shifting functions -used in the *charmmfsw* and *charmmfsh* styles. - When using the *lj/charmm/coul/charmm styles*, both the LJ and Coulombic terms require an inner and outer cutoff. They can be the same for both formulas or different depending on whether 2 or 4 diff --git a/examples/charmm/1hvn/charmmff.cmap b/examples/charmm/1hvn/charmmff.cmap new file mode 100644 index 0000000000..6fea0c508f --- /dev/null +++ b/examples/charmm/1hvn/charmmff.cmap @@ -0,0 +1,340 @@ +#CMAP for C NH1 CT1 C NH1 CT1 C NH1; id=1 +#phi = -180.000000 + 0.130000 0.770000 0.970000 1.250000 2.120000 + 2.720000 2.090000 1.790000 0.780000 -0.690000 + 1.000000 -2.200000 -4.830000 -4.820000 -4.910000 + -3.590000 -2.770000 -2.780000 -2.450000 -2.350000 + -2.340000 -1.520000 -0.950000 -0.040000 + +#phi = -165.000000 + -0.130000 1.380000 1.580000 1.870000 2.400000 + 2.490000 2.440000 1.930000 1.090000 0.640000 + 0.260000 -2.800000 -4.010000 -4.140000 -3.420000 + -2.600000 -2.300000 -1.500000 -1.100000 -0.860000 + -0.640000 -0.210000 -1.080000 -1.120000 + +#phi = -150.000000 + 0.080000 1.420000 1.620000 2.050000 2.650000 + 2.720000 2.320000 1.990000 1.560000 2.460000 + -0.230000 -1.820000 -2.580000 -3.010000 -2.550000 + -1.890000 -1.350000 -0.730000 0.070000 -0.230000 + -0.770000 -1.280000 -1.290000 -0.820000 + +#phi = -135.000000 + 0.930000 1.520000 2.240000 2.550000 3.110000 + 2.920000 2.460000 2.190000 2.060000 1.850000 + 0.120000 -1.180000 -2.000000 -2.280000 -1.960000 + -1.340000 -0.930000 0.020000 0.310000 -0.520000 + -1.150000 -0.980000 -0.570000 -0.440000 + +#phi = -120.000000 + 1.360000 1.960000 2.700000 3.040000 3.700000 + 3.560000 2.640000 2.770000 2.720000 1.630000 + 0.710000 -0.790000 -2.120000 -2.630000 -1.800000 + -0.430000 -0.060000 0.440000 0.910000 -0.550000 + -0.970000 -0.860000 -0.250000 0.450000 + +#phi = -105.000000 + 2.050000 2.540000 2.820000 3.090000 3.370000 + 3.550000 3.070000 2.900000 2.960000 2.120000 + 0.910000 -0.820000 -2.090000 -2.240000 -1.460000 + 0.210000 0.080000 0.770000 1.040000 -0.120000 + -0.320000 -0.160000 0.310000 0.730000 + +#phi = -90.000000 + 1.450000 2.750000 2.740000 3.160000 3.450000 + 3.340000 3.180000 3.900000 3.340000 2.440000 + 0.910000 -0.610000 -1.510000 -1.620000 -0.960000 + -0.020000 0.420000 0.910000 0.460000 0.150000 + -0.070000 0.020000 0.280000 0.750000 + +#phi = -75.000000 + 1.380000 3.350000 2.350000 3.060000 3.810000 + 3.700000 3.580000 4.210000 3.540000 1.690000 + 0.100000 -0.680000 -0.120000 -0.430000 -0.600000 + 0.230000 0.420000 0.300000 0.550000 0.190000 + -0.250000 -0.190000 -0.250000 0.470000 + +#phi = -60.000000 + 0.240000 1.230000 1.720000 3.170000 4.210000 + 4.390000 4.280000 3.670000 2.270000 -0.480000 + -0.410000 -0.040000 -0.360000 -0.820000 -0.170000 + 0.140000 0.270000 0.320000 0.310000 -0.670000 + -0.950000 -1.530000 -1.480000 -0.200000 + +#phi = -45.000000 + -1.180000 0.080000 2.350000 4.210000 5.380000 + 5.390000 4.380000 2.460000 1.120000 0.110000 + 0.010000 -0.150000 -0.800000 -0.580000 0.080000 + 0.270000 -0.050000 0.380000 0.250000 -0.890000 + -1.580000 -1.950000 -1.980000 -2.000000 + +#phi = -30.000000 + -1.170000 1.070000 4.180000 6.740000 6.070000 + 4.810000 2.780000 1.320000 0.770000 -0.010000 + 0.280000 -0.710000 1.310000 1.520000 1.920000 + 2.220000 0.190000 0.530000 0.330000 -1.600000 + -2.850000 -3.550000 -3.280000 -2.660000 + +#phi = -15.000000 + 0.290000 5.590000 3.730000 3.220000 3.270000 + 2.520000 1.590000 1.380000 0.860000 0.660000 + 1.620000 0.850000 0.510000 0.740000 1.020000 + 1.620000 -0.340000 0.180000 -0.610000 -2.560000 + -3.790000 -3.810000 -3.160000 -1.750000 + +#phi = 0.000000 + 2.830000 0.790000 0.320000 0.480000 0.630000 + 0.980000 1.240000 1.670000 1.650000 2.520000 + 1.610000 0.780000 0.120000 0.070000 0.120000 + -1.570000 -1.210000 -1.930000 -2.600000 -3.790000 + -3.930000 -3.620000 -2.680000 -0.920000 + +#phi = 15.000000 + -0.780000 -1.910000 -2.050000 -1.850000 -1.050000 + 0.180000 1.680000 2.220000 1.360000 2.450000 + 1.440000 0.680000 -0.240000 -0.540000 -0.790000 + -2.180000 -3.210000 -4.350000 -3.940000 -3.910000 + -3.460000 -2.770000 1.760000 0.310000 + +#phi = 30.000000 + -2.960000 -3.480000 -3.440000 -2.400000 -1.130000 + 0.340000 1.430000 1.390000 0.970000 2.460000 + 1.520000 0.550000 -0.410000 -1.480000 -3.580000 + -4.130000 -4.560000 -4.440000 -3.580000 -2.960000 + -1.960000 -1.070000 -1.600000 -2.450000 + +#phi = 45.000000 + -4.020000 -3.840000 -3.370000 -2.330000 -0.980000 + 0.360000 0.810000 0.750000 0.500000 1.900000 + 0.770000 -0.420000 -3.290000 -3.910000 -4.520000 + -4.890000 -3.850000 -4.150000 -2.670000 -2.370000 + -2.860000 -3.420000 -3.670000 -3.600000 + +#phi = 60.000000 + -3.350000 -2.980000 -2.320000 -1.240000 -0.260000 + 0.720000 0.670000 0.440000 2.400000 1.630000 + -2.010000 -3.310000 -3.990000 -4.530000 -4.850000 + -3.770000 -3.940000 -3.890000 -2.610000 -3.510000 + -3.760000 -3.640000 -3.450000 -3.340000 + +#phi = 75.000000 + -2.250000 -1.640000 -1.010000 0.040000 0.640000 + 0.820000 0.520000 -0.010000 -0.370000 -1.190000 + -2.390000 -3.380000 -4.500000 -5.590000 -5.510000 + -4.940000 -3.830000 -3.840000 -3.700000 -4.150000 + -4.170000 -3.730000 -3.740000 -2.620000 + +#phi = 90.000000 + -1.720000 -1.180000 -0.430000 0.280000 0.810000 + 0.800000 0.480000 -0.340000 -0.790000 -1.770000 + -2.810000 -3.800000 -5.220000 -6.280000 -6.580000 + -5.640000 -5.060000 -4.020000 -4.150000 -4.470000 + -4.100000 -3.770000 -3.160000 -2.650000 + +#phi = 105.000000 + -1.850000 -1.090000 -0.450000 0.130000 1.010000 + 0.880000 0.490000 -0.220000 -0.860000 -1.680000 + -3.010000 -4.130000 -5.990000 -6.860000 -6.830000 + -5.850000 -3.860000 -4.860000 -4.910000 -4.720000 + -4.600000 -4.090000 -3.270000 -2.410000 + +#phi = 120.000000 + -1.970000 -1.120000 -0.540000 -0.150000 0.760000 + 1.040000 0.760000 0.310000 -0.330000 -1.870000 + -3.370000 -5.010000 -6.120000 -7.050000 -6.980000 + -3.700000 -4.510000 -5.090000 -5.420000 -4.850000 + -4.440000 -4.000000 -3.420000 -2.750000 + +#phi = 135.000000 + -2.110000 -1.170000 -0.320000 -0.010000 0.320000 + 1.090000 0.940000 0.630000 -0.170000 -1.830000 + -3.470000 -4.950000 -6.110000 -1.920000 -4.050000 + -5.000000 -5.000000 -4.840000 -4.890000 -4.300000 + -4.490000 -4.440000 -4.160000 -3.180000 + +#phi = 150.000000 + -1.760000 -0.400000 0.020000 0.360000 0.630000 + 1.260000 1.360000 0.950000 -0.070000 -1.480000 + -3.150000 1.840000 -1.760000 -5.090000 -5.740000 + -5.390000 -4.780000 -4.190000 -4.120000 -4.040000 + -4.130000 -4.030000 -4.030000 -2.940000 + +#phi = 165.000000 + -0.810000 -0.070000 0.380000 0.540000 1.280000 + 1.640000 1.700000 1.520000 0.630000 -1.090000 + -2.740000 -0.740000 -4.560000 -6.410000 -5.890000 + -5.140000 -4.190000 -3.670000 -3.840000 -3.560000 + -3.550000 -3.250000 -2.750000 -1.810000 + + +#CMAP for C NH1 CT2 C NH1 CT2 C NH1; id=2 +#phi = -180.000000 + 0.235350 0.182300 0.177200 0.396800 0.859400 + 1.489700 2.092500 2.297700 1.808600 0.696200 + -0.563300 -1.432700 -1.015100 1.426300 -0.564300 + 0.696200 1.808200 2.301700 2.092600 1.489100 + 0.859500 0.396900 0.176900 0.182400 + +#phi = -165.000000 + 0.020100 -0.203800 -0.269700 0.014200 0.620800 + 1.392400 2.046200 2.188200 1.683900 0.688500 + -0.373700 -0.703500 0.837800 3.704000 -0.730100 + 0.594100 1.713100 2.205800 2.026400 1.529800 + 1.027400 0.623800 0.348400 0.182800 + +#phi = -150.000000 + -0.533600 -0.807400 -0.804600 -0.379800 0.365300 + 1.168000 1.641000 1.618100 1.302200 0.615100 + 0.065700 0.738500 2.959500 -2.036600 -0.934600 + 0.407900 1.517000 1.984800 1.833100 1.435200 + 0.995600 0.562200 0.150600 -0.209000 + +#phi = -135.000000 + -1.208500 -1.429400 -1.319200 -0.817500 -0.112400 + 0.454400 0.737600 0.879300 0.850100 0.670300 + 0.943500 -2.651200 -2.829400 -2.199100 -1.065700 + 0.279600 1.322000 1.668300 1.521300 1.193900 + 0.765300 0.246000 -0.315500 -0.823200 + +#phi = -120.000000 + -1.789100 -1.965500 -1.860700 -1.447900 -0.896500 + -0.401000 -0.015100 0.321300 0.634600 0.976300 + -1.977500 -2.883200 -2.848500 -2.137900 -0.960300 + 0.308700 1.098100 1.245300 1.133600 0.881800 + 0.448200 -0.153900 -0.823700 -1.404300 + +#phi = -105.000000 + -2.246700 -2.487000 -2.473700 -2.135600 -1.577700 + -0.980600 -0.429100 0.144700 0.734000 -0.918300 + -2.299200 -2.882200 -2.668600 -1.847100 -0.719800 + 0.107000 0.496000 0.553500 0.584300 0.494000 + 0.098300 -0.529800 -1.237900 -1.840100 + +#phi = -90.000000 + -2.851100 -3.181100 -3.199500 -2.785300 -2.054300 + -1.242900 -0.476500 0.288100 -0.045300 -1.470600 + -2.558800 -2.869400 -2.450300 -1.582200 -0.930800 + -0.426400 -0.022700 0.000000 -0.097400 -0.136100 + -0.439600 -1.038600 -1.741000 -2.373200 + +#phi = -75.000000 + -3.961800 -4.268200 -4.109000 -3.364700 -2.252200 + -1.140400 -0.209800 0.487300 -0.746200 -2.127700 + -2.932100 -2.898500 -2.247900 -1.730400 -1.177200 + -0.448200 0.034900 -0.073300 -0.531600 -0.933300 + -1.360700 -2.009200 -2.745700 -3.424900 + +#phi = -60.000000 + -5.408000 -5.355100 -4.640100 -3.283200 -1.710200 + -0.423800 0.354400 -0.103700 -1.577700 -2.828300 + -3.151200 -2.649200 -2.183000 -1.761200 -0.981700 + -0.174700 0.262600 0.039200 -0.663000 -1.530700 + -2.478200 -3.465600 -4.334200 -5.011200 + +#phi = -45.000000 + -6.093200 -5.298400 -3.816620 -1.922530 -0.196160 + 0.768200 0.568500 -0.831300 -2.343900 -3.037100 + -2.663700 -2.191100 -2.022900 -1.438500 -0.649000 + 0.077000 0.441500 0.257500 -0.491100 -1.820600 + -3.473100 -4.895200 -5.790700 -6.205900 + +#phi = -30.000000 + -5.258225 -3.675795 -1.631110 0.430085 1.496470 + 0.318200 -0.555100 -1.695500 -2.434200 -2.192600 + -1.691300 -1.890000 -1.708500 -1.206300 -0.567400 + 0.054300 0.497200 0.599600 -0.171000 -2.137600 + -4.237000 -5.584100 -6.135100 -6.067000 + +#phi = -15.000000 + -3.161820 -0.902080 1.432450 -1.452885 -1.560780 + -1.665600 -1.783100 -1.755100 -1.329300 -0.731100 + -1.317000 -1.662800 -1.601200 -1.294900 -0.817300 + -0.197100 0.549500 0.850400 -0.689700 -2.819900 + -4.393000 -5.111500 -5.205690 -4.654785 + +#phi = 0.000000 + 0.034035 -2.349860 -3.412065 -3.620070 -3.450950 + -2.875650 -1.787800 -0.541250 0.410450 -0.372500 + -1.126850 -1.498450 -1.608700 -1.498450 -1.126850 + -0.372500 0.410450 -0.541250 -1.787800 -2.875650 + -3.450950 -3.620070 -3.412065 -2.349860 + +#phi = 15.000000 + -3.162345 -4.654785 -5.205690 -5.111500 -4.393000 + -2.819900 -0.689700 0.850400 0.549500 -0.197100 + -0.817300 -1.294900 -1.601200 -1.662800 -1.317000 + -0.731100 -1.329300 -1.755100 -1.783100 -1.665600 + -1.560780 -1.452885 1.432450 -0.902080 + +#phi = 30.000000 + -5.258220 -6.067000 -6.135100 -5.584100 -4.237000 + -2.137600 -0.171000 0.599600 0.497200 0.054300 + -0.567400 -1.206300 -1.708500 -1.890000 -1.691300 + -2.192600 -2.434200 -1.695500 -0.555100 0.318200 + 1.496470 0.430085 -1.631110 -3.675795 + +#phi = 45.000000 + -6.093300 -6.205900 -5.790700 -4.895200 -3.473100 + -1.820600 -0.491100 0.257500 0.441500 0.077000 + -0.649000 -1.438500 -2.022900 -2.191100 -2.663700 + -3.037100 -2.343900 -0.831300 0.568500 0.768200 + -0.196160 -1.922530 -3.816620 -5.298400 + +#phi = 60.000000 + -5.407500 -5.011200 -4.334200 -3.465600 -2.478200 + -1.530700 -0.663000 0.039200 0.262600 -0.174700 + -0.981700 -1.761200 -2.183000 -2.649200 -3.151200 + -2.828300 -1.577700 -0.103700 0.354400 -0.423800 + -1.710200 -3.283200 -4.640100 -5.355100 + +#phi = 75.000000 + -3.961900 -3.424900 -2.745700 -2.009200 -1.360700 + -0.933300 -0.531600 -0.073300 0.034900 -0.448200 + -1.177200 -1.730400 -2.247900 -2.898500 -2.932100 + -2.127700 -0.746200 0.487300 -0.209800 -1.140400 + -2.252200 -3.364700 -4.109000 -4.268200 + +#phi = 90.000000 + -2.854500 -2.373200 -1.741000 -1.038600 -0.439600 + -0.136100 -0.097400 0.000000 -0.022700 -0.426400 + -0.930800 -1.582200 -2.450300 -2.869400 -2.558800 + -1.470600 -0.045300 0.288100 -0.476500 -1.242900 + -2.054300 -2.785300 -3.199500 -3.181100 + +#phi = 105.000000 + -2.246400 -1.840100 -1.237900 -0.529800 0.098300 + 0.494000 0.584300 0.553500 0.496000 0.107000 + -0.719800 -1.847100 -2.668600 -2.882200 -2.299200 + -0.918300 0.734000 0.144700 -0.429100 -0.980600 + -1.577700 -2.135600 -2.473700 -2.487000 + +#phi = 120.000000 + -1.788800 -1.404300 -0.823700 -0.153900 0.448200 + 0.881800 1.133600 1.245300 1.098100 0.308700 + -0.960300 -2.137900 -2.848500 -2.883200 -1.977500 + 0.976300 0.634600 0.321300 -0.015100 -0.401000 + -0.896500 -1.447900 -1.860700 -1.965500 + +#phi = 135.000000 + -1.208900 -0.823200 -0.315500 0.246000 0.765300 + 1.193900 1.521300 1.668300 1.322000 0.279600 + -1.065700 -2.199100 -2.829400 -2.651200 0.943500 + 0.670300 0.850100 0.879300 0.737600 0.454400 + -0.112400 -0.817500 -1.319200 -1.429400 + +#phi = 150.000000 + -0.533400 -0.209000 0.150600 0.562200 0.995600 + 1.435200 1.833100 1.984800 1.517000 0.407900 + -0.934600 -2.036600 2.959500 0.738500 0.065700 + 0.615100 1.302200 1.618100 1.641000 1.168000 + 0.365300 -0.379800 -0.804600 -0.807400 + +#phi = 165.000000 + 0.019900 0.182800 0.348400 0.623800 1.027400 + 1.529800 2.026400 2.205800 1.713100 0.594100 + -0.730100 3.704000 0.837800 -0.703500 -0.373700 + 0.688500 1.683900 2.188200 2.046200 1.392400 + 0.620800 0.014200 -0.269700 -0.203800 + + diff --git a/examples/charmm/1hvn/colvar.index b/examples/charmm/1hvn/colvar.index new file mode 100644 index 0000000000..c636b9ba8e --- /dev/null +++ b/examples/charmm/1hvn/colvar.index @@ -0,0 +1,28 @@ +[ bb_rmsd ] + 1 5 17 18 19 21 39 40 41 43 + 50 51 52 54 70 71 72 74 84 85 + 86 88 95 96 97 99 102 103 104 106 + 124 125 126 128 139 140 141 143 146 147 + 148 150 163 164 165 167 182 183 184 186 + 192 193 194 196 216 217 218 220 230 231 + 232 234 241 242 243 245 265 266 267 269 + 275 279 280 283 305 307 308 309 310 311 + 312 315 335 337 338 339 340 341 342 345 + 368 370 371 372 373 374 375 378 398 400 + 401 402 403 404 405 408 428 430 + +[ sc_rmsd ] + 7 9 13 23 26 29 32 35 45 48 + 56 59 60 62 64 66 68 76 79 80 + 81 90 93 108 111 114 117 120 130 133 + 136 137 138 152 155 157 158 160 161 169 + 171 175 178 188 198 201 204 207 209 210 + 213 222 225 226 227 236 239 247 250 253 + 256 258 259 262 271 276 277 285 286 288 + 289 290 291 293 294 296 297 298 299 302 + 317 318 320 321 323 325 326 327 328 329 + 332 347 348 350 351 352 355 356 357 359 + 360 361 362 363 365 380 381 383 384 386 + 388 389 390 391 392 395 410 411 413 414 + 416 418 419 420 421 422 425 + diff --git a/examples/charmm/1hvn/restraints/constraint_angletype b/examples/charmm/1hvn/restraints/constraint_angletype new file mode 100644 index 0000000000..4040e0e250 --- /dev/null +++ b/examples/charmm/1hvn/restraints/constraint_angletype @@ -0,0 +1 @@ +variable constraint_angletype string "142" diff --git a/examples/charmm/1hvn/restraints/posres.xyz b/examples/charmm/1hvn/restraints/posres.xyz new file mode 100644 index 0000000000..ef22d9c755 --- /dev/null +++ b/examples/charmm/1hvn/restraints/posres.xyz @@ -0,0 +1,10247 @@ +10245 +GENERATED BY CHARMM-GUI FF-Converter +N 5.62465 -8.28455 -0.38483 +HT1 5.05223 -9.12054 -0.13737 +HT2 6.61608 -8.59213 -0.34401 +HT3 5.39181 -8.05782 -1.37781 +CA 5.41143 -7.12264 0.49619 +HA 5.61019 -7.45181 1.50151 +CB 6.38390 -5.99192 0.11698 +HB 7.41343 -6.43528 0.08227 +CG1 6.07721 -5.41992 -1.25824 +HG11 5.15114 -4.80293 -1.25143 +HG12 5.95013 -6.21637 -2.01947 +HG13 6.91692 -4.77150 -1.55930 +CG2 6.43526 -4.88588 1.16538 +HG21 6.53772 -5.31124 2.18716 +HG22 5.53113 -4.24208 1.12071 +HG23 7.32509 -4.24012 0.99645 +C 3.94536 -6.71268 0.46124 +O 3.17323 -7.19424 -0.37149 +N 3.52279 -5.98366 1.49379 +HN 4.15494 -5.53758 2.12083 +CA 2.10245 -5.83710 1.79181 +HA 1.50104 -6.39034 1.08371 +CB 1.75990 -6.33175 3.19655 +HB1 1.81509 -7.43979 3.14589 +HB2 0.69583 -6.08824 3.43636 +CG 2.66214 -5.77194 4.29475 +HG1 2.51094 -4.67015 4.32674 +HG2 3.73726 -5.93454 4.06403 +CD 2.34874 -6.33430 5.66880 +HD1 1.35888 -5.93937 5.99465 +HD2 3.09839 -5.97136 6.40322 +CE 2.32979 -7.80690 5.74532 +HE1 1.37425 -8.21537 5.33621 +HE2 2.41564 -8.14846 6.80315 +NZ 3.42884 -8.41408 4.98453 +HZ1 4.35243 -8.00147 5.25099 +HZ2 3.31743 -8.22346 3.97320 +HZ3 3.47552 -9.44444 5.13627 +C 1.67592 -4.37772 1.65777 +O 2.28821 -3.48669 2.25210 +N 0.46828 -4.18710 1.13710 +HN -0.09389 -4.95920 0.83310 +CA -0.23044 -2.90465 1.25051 +HA 0.41387 -2.14523 0.82836 +CB -1.53552 -2.95497 0.46387 +HB1 -2.21659 -3.67233 0.97732 +HB2 -1.37016 -3.42393 -0.52530 +SG -2.39244 -1.37515 0.26786 +HG1 -3.32780 -1.85598 -0.53907 +C -0.47004 -2.57508 2.72373 +O -1.10527 -3.36528 3.43515 +N -0.46061 -1.26003 3.00358 +HN -0.06071 -0.61948 2.35363 +CA -0.58004 -0.81621 4.38828 +HA -0.89527 -1.63854 5.01536 +CB 0.72242 -0.19415 4.95192 +HB1 0.51894 0.46126 5.82918 +HB2 1.23261 0.41733 4.18123 +CG 1.68120 -1.23379 5.45590 +CD1 1.20192 -2.14684 6.40009 +HD1 0.19636 -2.04413 6.78498 +CE1 1.98127 -3.21520 6.81558 +HE1 1.60566 -3.91413 7.54808 +CZ 3.29007 -3.33532 6.34172 +HZ 3.93533 -4.09079 6.74624 +CD2 3.00451 -1.32960 5.02458 +HD2 3.41289 -0.48660 4.51180 +CE2 3.82320 -2.37458 5.46496 +HE2 4.86029 -2.41534 5.17145 +C -1.72378 0.17509 4.55474 +O -2.34732 0.21074 5.63221 +N -2.25453 0.64445 3.42814 +HN -1.77459 0.51920 2.56780 +CA -3.56162 1.29163 3.39453 +HA -3.54386 2.12013 4.09173 +CB -3.85860 1.84671 1.99616 +HB1 -3.82995 1.04915 1.23530 +HB2 -3.07862 2.60931 1.78007 +CG -5.16497 2.61262 1.92371 +OD1 -5.16806 3.84726 1.78403 +ND2 -6.26808 1.91962 2.21888 +HD21 -7.10830 2.44985 2.29577 +HD22 -6.23183 0.93745 2.36796 +C -4.63881 0.33491 3.90227 +O -5.32071 0.62110 4.88479 +N -4.54761 -0.91498 3.42756 +HN -3.84868 -1.15895 2.76468 +CA -5.52725 -1.91786 3.80663 +HA -6.27698 -1.47154 4.44786 +CB -6.29765 -2.46823 2.62144 +HB1 -6.83645 -1.61910 2.14441 +HB2 -7.09447 -3.14913 2.99392 +SG -5.32139 -3.33343 1.37388 +HG1 -5.33485 -2.38581 0.44299 +C -4.91277 -3.00266 4.67464 +O -5.53521 -3.48228 5.62771 +N -3.79883 -3.55775 4.19440 +HN -3.30764 -3.17591 3.41706 +CA -3.12152 -4.63028 4.90891 +HA1 -3.65722 -4.89159 5.81014 +HA2 -2.11372 -4.35284 5.15775 +C -3.09371 -5.90466 4.07809 +O -2.85828 -6.99682 4.59210 +N -3.52772 -5.77574 2.82363 +HN -3.85430 -4.90109 2.48483 +CA -3.51915 -6.90743 1.90524 +HA -3.60437 -7.83412 2.45891 +CB -4.67031 -6.83214 0.89961 +HB1 -4.50765 -7.60130 0.10967 +HB2 -4.65992 -5.85728 0.36571 +CG -6.04821 -7.07649 1.51474 +HG1 -6.55916 -6.09546 1.66398 +HG2 -5.90644 -7.50035 2.53735 +CD -6.91808 -7.99788 0.68339 +HD1 -6.36024 -8.30966 -0.23409 +HD2 -7.77827 -7.41098 0.27608 +CE -7.34905 -9.22917 1.37104 +HE1 -6.65923 -9.51296 2.19909 +HE2 -7.37372 -10.08629 0.65317 +NZ -8.70623 -9.10816 1.91936 +HZ1 -9.41115 -9.06888 1.15833 +HZ2 -8.78300 -8.26571 2.51961 +HZ3 -8.90962 -9.96121 2.51347 +C -2.19842 -6.96590 1.14579 +O -1.30930 -6.13963 1.36159 +N -1.99233 -8.08017 0.45014 +HN -2.68937 -8.77629 0.31901 +CA -0.71394 -8.35805 -0.18495 +HA 0.08767 -7.89556 0.37250 +CB -0.51442 -9.87962 -0.17629 +HB1 -0.60085 -10.16266 0.90741 +HB2 0.57492 -10.03408 -0.40848 +CG -1.29038 -10.79808 -0.93018 +HG1 -2.20176 -10.31205 -1.35385 +HG2 -1.68136 -11.60091 -0.25296 +CD -0.61289 -11.48869 -2.07646 +OE1 -0.41656 -10.97300 -3.16433 +OE2 -0.37894 -12.69230 -1.83156 +C -0.69648 -7.80902 -1.60963 +O -1.59019 -8.10204 -2.40644 +N 0.43557 -7.21619 -1.98152 +HN 1.19644 -7.07813 -1.34846 +CA 0.72936 -6.95019 -3.38448 +HA1 -0.04260 -7.32308 -4.04489 +HA2 1.69622 -7.38264 -3.60018 +C 0.86069 -5.44723 -3.62590 +O 1.84757 -4.99691 -4.21813 +N -0.25038 -4.73553 -3.44324 +HN -1.02835 -5.14101 -2.97604 +CA -0.41663 -3.41595 -4.04967 +HA 0.32126 -3.29066 -4.83326 +CB -1.80483 -3.20021 -4.69493 +HB1 -1.97681 -4.01796 -5.43154 +HB2 -1.82718 -2.25185 -5.26715 +ND1 -3.63783 -4.32133 -3.34005 +HD1 -3.59658 -5.20636 -3.81674 +CG -2.92733 -3.20422 -3.69992 +CE1 -4.38491 -4.04171 -2.28060 +HE1 -5.04237 -4.75198 -1.77399 +NE2 -4.15518 -2.79800 -1.91313 +CD2 -3.31283 -2.22614 -2.83682 +HD2 -3.01083 -1.19451 -2.75870 +C -0.14850 -2.31960 -3.02507 +O 0.24750 -2.59585 -1.89133 +N -0.11676 -1.08367 -3.51348 +HN -0.34892 -0.88231 -4.46137 +CA 0.33940 0.04897 -2.71335 +HA 1.03964 -0.31294 -1.99397 +CB 0.99758 1.13024 -3.65153 +HB 1.82949 0.73988 -4.26318 +CG2 0.02811 1.64837 -4.73850 +HG21 -0.96127 1.79815 -4.32984 +HG22 -0.02401 0.91024 -5.56840 +HG23 0.40964 2.59770 -5.17477 +CG1 1.57682 2.27925 -2.79164 +HG11 1.44982 2.20259 -1.70603 +HG12 1.11262 3.21410 -3.14959 +CD 3.10173 2.49815 -2.94779 +HD1 3.31564 2.92763 -3.95287 +HD2 3.67333 1.55709 -2.87591 +HD3 3.48106 3.22313 -2.19363 +C -0.83115 0.62176 -1.91685 +O -1.90592 0.86512 -2.49109 +N -0.47777 1.27765 -0.82721 +HN 0.42035 1.15242 -0.41713 +CA -1.30615 2.29898 -0.19117 +HA -2.13817 1.77738 0.22926 +CB -0.39604 2.97042 0.84603 +HB1 0.37599 3.62281 0.38225 +HB2 0.15176 2.16020 1.36642 +HB3 -1.01958 3.59255 1.51950 +C -1.84082 3.32562 -1.16902 +O -3.04654 3.56960 -1.25142 +N -0.93439 3.91655 -1.95150 +HN 0.03089 3.68682 -1.88468 +CA -1.27695 5.10282 -2.73159 +HA -1.65166 5.83993 -2.03206 +CB -0.05400 5.66084 -3.47056 +HB1 -0.03150 5.38560 -4.54702 +HB2 0.86786 5.21999 -3.02253 +CG 0.16342 7.15866 -3.29835 +HG1 1.03015 7.44970 -3.93297 +HG2 0.44134 7.39178 -2.24098 +CD -1.04824 7.93928 -3.67814 +HD1 -1.80145 7.87833 -2.85553 +HD2 -1.53193 7.52034 -4.57893 +NE -0.75280 9.35186 -3.87253 +HE -0.54390 9.90982 -3.06682 +CZ -0.73013 9.93379 -5.07324 +NH1 -0.76681 9.21893 -6.19367 +HH11 -0.86970 8.23012 -6.13097 +HH12 -0.84873 9.68888 -7.06187 +NH2 -0.60574 11.25972 -5.15193 +HH21 -0.43872 11.77092 -4.31340 +HH22 -0.49639 11.72720 -6.02024 +C -2.38796 4.79493 -3.72648 +O -2.94316 5.70039 -4.35347 +N -2.48670 3.51214 -4.07573 +HN -1.98348 2.81920 -3.56370 +CA -3.37490 3.08707 -5.15553 +HA -3.93483 3.94921 -5.49830 +CB -2.60893 2.61399 -6.36751 +HB1 -1.58658 3.04280 -6.38846 +HB2 -3.12708 3.02731 -7.26006 +CG -2.53480 1.12904 -6.61675 +OD1 -2.46513 0.68176 -7.77867 +ND2 -2.59841 0.33238 -5.55216 +HD21 -2.78864 -0.62242 -5.75262 +HD22 -2.73740 0.71920 -4.64353 +C -4.47354 2.18634 -4.61635 +O -5.02464 1.34752 -5.33234 +N -4.56547 2.16494 -3.29174 +HN -4.03821 2.80212 -2.72510 +CA -5.57388 1.33459 -2.61452 +HA -5.48989 0.32811 -3.00298 +CB -5.26469 1.34502 -1.11341 +HB1 -5.52212 2.34871 -0.70303 +HB2 -4.15839 1.24993 -1.02740 +SG -6.00275 0.01317 -0.16150 +HG1 -5.41969 -0.96689 -0.85435 +C -6.95840 1.83705 -2.95050 +O -7.21705 2.29755 -4.07360 +N -7.89086 1.69901 -2.01626 +HN -7.63153 1.38481 -1.10969 +CA -9.28893 2.00671 -2.25883 +HA -9.37528 3.07018 -2.43352 +CB -9.84841 1.23223 -3.46239 +HB1 -9.63993 0.14568 -3.36907 +HB2 -9.31566 1.56080 -4.38328 +CG -11.30974 1.51944 -3.77363 +HG1 -11.41230 1.60213 -4.88304 +HG2 -11.59018 2.52055 -3.36989 +CD -12.20790 0.46364 -3.22538 +HD1 -12.85040 0.92242 -2.43817 +HD2 -11.63372 -0.34303 -2.71321 +NE -13.00906 -0.16926 -4.26510 +HE -12.61114 -0.92166 -4.79350 +CZ -14.31485 0.05833 -4.42252 +NH1 -14.93643 1.02858 -3.75869 +HH11 -14.39706 1.60188 -3.15150 +HH12 -15.90763 1.21422 -3.92159 +NH2 -15.00013 -0.66922 -5.30341 +HH21 -14.71275 -1.60568 -5.49386 +HH22 -15.94009 -0.42813 -5.52347 +C -10.12455 1.69458 -1.01876 +O -10.95091 2.49984 -0.59269 +N -9.76749 0.59897 -0.35519 +HN -9.13012 -0.04741 -0.75026 +CA -10.34633 0.27335 0.94113 +HA -9.92786 -0.66932 1.26070 +CB -10.02013 1.35949 1.95820 +HB1 -10.55700 2.30645 1.73881 +HB2 -8.93297 1.56687 1.96301 +HB3 -10.32700 1.03123 2.97281 +C -11.85483 0.07264 0.81614 +OT1 -12.37694 0.20581 -0.32283 +OT2 -12.50152 -0.21604 1.85828 +H5T -4.53608 8.38382 1.38490 +O5' -4.76821 8.44089 2.32876 +C5' -4.47559 9.77001 2.78041 +H5' -5.19165 10.05914 3.58321 +H5'' -4.61543 10.46308 1.92118 +C4' -3.05655 9.87352 3.28104 +H4' -2.77562 10.93882 3.42979 +O4' -2.91702 9.21444 4.56633 +C1' -1.67076 8.57002 4.63183 +H1' -1.15712 8.93426 5.55443 +N9 -1.88195 7.09489 4.74300 +C5 -1.67867 4.99674 5.31601 +N7 -2.85737 5.09652 4.58976 +C8 -2.94657 6.35875 4.30809 +H8 -3.74209 6.81785 3.71668 +N1 0.13290 4.16024 6.55271 +C2 0.58691 5.40953 6.59919 +H2 1.53714 5.54420 7.12457 +N3 0.05926 6.50235 6.08688 +C4 -1.09337 6.22483 5.44642 +C6 -1.02095 3.90778 5.90685 +N6 -1.47079 2.64675 5.84431 +H61 -2.41367 2.43468 5.60632 +H62 -1.11740 2.03568 6.56330 +C2' -0.86715 8.98518 3.41817 +H2'' -0.23180 8.08307 3.40580 +H2' -0.45404 9.94395 3.78149 +C3' -1.98067 9.22282 2.40364 +H3' -2.36428 8.26972 1.97274 +O3' -1.54623 10.16771 1.41993 +P -0.24070 9.55445 0.68796 +O1P 0.45426 10.65354 -0.02557 +O2P -0.68469 8.35973 -0.08903 +O5' 0.75310 9.01908 1.83482 +C5' 1.64155 9.93570 2.48499 +H5' 1.26222 10.43851 3.38842 +H5'' 1.94735 10.76751 1.79857 +C4' 2.94299 9.24314 2.82649 +H4' 3.72608 9.97947 3.11250 +O4' 2.75320 8.36148 3.96066 +C1' 3.47493 7.17486 3.75974 +H1' 4.11921 7.06504 4.66454 +N1 2.53359 6.02173 3.64654 +C6 1.30480 6.16637 3.08518 +H6 1.13339 7.11238 2.61508 +C5 0.40983 5.14516 3.09324 +H5 -0.58288 5.24525 2.66140 +C2 2.94095 4.80337 4.19135 +O2 4.08952 4.70656 4.63912 +N3 2.09060 3.74690 4.12510 +C4 0.85754 3.89300 3.62095 +N4 0.06866 2.82993 3.57870 +H41 0.50821 2.07135 4.04792 +H42 -0.91500 2.93714 3.65973 +C2' 4.36419 7.36614 2.55008 +H2'' 4.47700 6.29545 2.31797 +H2' 5.20024 7.91207 3.02389 +C3' 3.51611 8.33419 1.73327 +H3' 2.69164 7.81808 1.18989 +O3' 4.35553 9.11670 0.87315 +P 5.10698 8.09962 -0.13809 +O1P 6.24846 8.81136 -0.76012 +O2P 4.06694 7.49427 -1.02277 +O5' 5.71385 6.90159 0.74898 +C5' 6.94201 7.11620 1.46280 +H5' 6.88822 7.52314 2.48776 +H5'' 7.59978 7.82679 0.90849 +C4' 7.71831 5.81894 1.53027 +H4' 8.77102 5.98690 1.83962 +O4' 7.12887 4.93923 2.51826 +C1' 7.13298 3.62121 2.03653 +H1' 7.61865 2.99681 2.81556 +N9 5.72866 3.14282 1.86279 +C4 5.29086 1.85468 2.08360 +N2 6.03546 -1.48512 2.76441 +H21 5.65779 -2.34284 2.43639 +H22 7.02754 -1.38523 2.81496 +N3 6.09081 0.79963 2.39605 +C2 5.41327 -0.34186 2.47732 +N1 4.04938 -0.43217 2.27019 +H1 3.60081 -1.32343 2.37471 +C6 3.20813 0.64471 1.95581 +O6 2.00609 0.45320 1.79227 +C5 3.93663 1.85888 1.85857 +N7 3.50030 3.14410 1.53084 +C8 4.60634 3.84884 1.48789 +H8 4.67384 4.88824 1.17652 +C2' 7.95870 3.58776 0.76983 +H2'' 7.48961 2.68777 0.35253 +H2' 8.96792 3.53055 1.21363 +C3' 7.70797 4.99221 0.23471 +H3' 6.71683 5.06989 -0.27035 +O3' 8.79794 5.40933 -0.59225 +P 8.89529 4.38319 -1.83974 +O1P 10.22258 4.54558 -2.47911 +O2P 7.66988 4.56843 -2.67156 +O5' 8.82812 2.89091 -1.24055 +C5' 10.01021 2.31756 -0.66472 +H5' 10.20095 2.47385 0.41031 +H5'' 10.93459 2.69187 -1.17434 +C4' 10.01662 0.82101 -0.90681 +H4' 11.01588 0.37980 -0.69982 +O4' 9.08391 0.17991 0.00448 +C1' 8.39025 -0.83552 -0.67214 +H1' 8.55657 -1.75069 -0.05591 +N1 6.93724 -0.50828 -0.73940 +C6 6.50606 0.77467 -0.85194 +H6 7.27263 1.50521 -1.01119 +C5 5.18121 1.07205 -0.79372 +H5 4.81501 2.09561 -0.85084 +C2 6.03572 -1.56937 -0.64948 +O2 6.47554 -2.72392 -0.61489 +N3 4.70663 -1.29748 -0.68655 +C4 4.27081 -0.03277 -0.73515 +N4 2.96446 0.18147 -0.76180 +H41 2.44500 -0.64286 -0.54438 +H42 2.64278 1.06895 -0.43717 +C2' 9.04586 -1.03173 -2.02072 +H2'' 8.18599 -1.44887 -2.54974 +H2' 9.88714 -1.70041 -1.76553 +C3' 9.54290 0.38146 -2.30125 +H3' 8.72490 1.04708 -2.66303 +O3' 10.66869 0.34026 -3.18291 +P 10.19408 -0.29401 -4.58885 +O1P 11.40257 -0.67311 -5.36309 +O2P 9.22094 0.65247 -5.20725 +O5' 9.38704 -1.65303 -4.27726 +C5' 10.11920 -2.85140 -4.00223 +H5' 10.44341 -2.99312 -2.95871 +H5'' 11.05961 -2.90344 -4.60646 +C4' 9.33225 -4.06394 -4.45063 +H4' 9.97301 -4.97417 -4.46446 +O4' 8.27233 -4.32887 -3.49299 +C1' 7.10983 -4.70694 -4.17318 +H1' 6.81445 -5.69900 -3.76265 +N1 6.03549 -3.69084 -3.96903 +C6 6.32481 -2.36362 -3.88813 +H6 7.35689 -2.11283 -3.99687 +C5 5.34776 -1.45876 -3.61024 +H5 5.55326 -0.39811 -3.47891 +C2 4.71350 -4.13790 -4.00720 +O2 4.49400 -5.33615 -4.21387 +N3 3.71804 -3.23511 -3.82681 +C4 3.99863 -1.94141 -3.61583 +N4 2.99109 -1.10045 -3.44290 +H41 2.13251 -1.59320 -3.32037 +H42 3.13274 -0.24048 -2.96366 +C2' 7.46713 -4.94310 -5.62352 +H2'' 6.62881 -4.73733 -6.31881 +H2' 7.82975 -5.98473 -5.76636 +C3' 8.61581 -3.94943 -5.79898 +H3' 8.24837 -2.91793 -5.98307 +O3' 9.48409 -4.41207 -6.83903 +H3T 10.02003 -3.66768 -7.14997 +OH2 -11.84850 -13.93120 -17.09815 +H1 -12.02326 -12.97613 -17.25304 +H2 -12.52284 -14.31664 -17.68694 +OH2 -13.02401 -14.75083 -13.18952 +H1 -12.84633 -15.22631 -12.35254 +H2 -13.45734 -15.45300 -13.70687 +OH2 -21.01618 -15.35990 -11.91458 +H1 -20.88849 -16.14464 -11.34717 +H2 -20.14822 -14.93957 -11.84179 +OH2 -9.29224 -11.72453 -15.01798 +H1 -9.74027 -12.44637 -14.55186 +H2 -9.05018 -11.12089 -14.29021 +OH2 -19.64035 -10.63491 -13.61629 +H1 -19.88569 -11.54935 -13.87558 +H2 -18.69172 -10.75765 -13.43147 +OH2 -22.98692 -16.95826 -17.91045 +H1 -23.26465 -16.18536 -17.39373 +H2 -23.81710 -17.31916 -18.24695 +OH2 -22.54513 -15.14949 -15.61264 +H1 -22.16890 -16.01717 -15.35439 +H2 -21.76747 -14.66594 -15.91433 +OH2 -11.99487 -6.67983 -14.64988 +H1 -11.65591 -7.31829 -15.30849 +H2 -12.43834 -7.25985 -14.02256 +OH2 -14.71956 -12.30323 -12.93491 +H1 -14.31477 -13.07552 -13.37004 +H2 -13.95877 -12.02132 -12.39023 +OH2 -5.87050 -20.76424 -12.23032 +H1 -5.65822 -20.07492 -11.56813 +H2 -5.37495 -20.45063 -13.00587 +OH2 -11.50001 -17.96449 -12.90695 +H1 -11.25890 -18.90756 -12.79555 +H2 -11.66897 -17.93794 -13.86933 +OH2 -18.02488 -19.86864 -15.48627 +H1 -17.96315 -18.99882 -15.93378 +H2 -18.50668 -20.36667 -16.17982 +OH2 -10.35598 -19.62277 -17.28474 +H1 -9.87932 -19.95717 -16.48601 +H2 -9.62551 -19.20445 -17.77462 +OH2 -21.73182 -17.65924 -14.86586 +H1 -21.01432 -18.14370 -14.41325 +H2 -21.58477 -17.96695 -15.78450 +OH2 -16.77605 -16.01646 -15.18375 +H1 -15.93057 -16.44500 -14.92979 +H2 -17.15184 -16.67247 -15.81274 +OH2 -5.42482 -19.20518 -9.98511 +H1 -6.23409 -18.66613 -10.11115 +H2 -5.35868 -19.22570 -9.01887 +OH2 -19.36137 -20.93442 -11.43427 +H1 -19.65303 -20.37678 -12.18093 +H2 -20.09291 -20.77655 -10.79493 +OH2 -12.35752 -11.46078 -18.08371 +H1 -12.43464 -11.35528 -19.05101 +H2 -12.82365 -10.65596 -17.77009 +OH2 -16.83552 -13.17776 -11.43959 +H1 -17.39101 -12.43237 -11.12056 +H2 -16.12228 -12.70950 -11.92265 +OH2 -9.14192 -20.20483 -14.93578 +H1 -9.61080 -20.72767 -14.26839 +H2 -8.59754 -19.61886 -14.36708 +OH2 -19.79411 -19.17635 -13.53231 +H1 -19.22183 -18.57034 -13.01240 +H2 -19.13746 -19.50342 -14.19125 +OH2 -18.42191 -11.13188 -10.35778 +H1 -18.40201 -10.15844 -10.48580 +H2 -19.35791 -11.23873 -10.08536 +OH2 -22.32754 -11.45433 -19.62013 +H1 -23.24652 -11.24564 -19.81917 +H2 -22.06903 -10.70502 -19.04945 +OH2 -8.89981 -9.79771 -13.00040 +H1 -9.86018 -9.74834 -12.79144 +H2 -8.70706 -8.86310 -13.19770 +OH2 -8.13279 -21.52103 -10.84379 +H1 -8.94594 -21.57777 -11.36365 +H2 -7.46740 -21.27701 -11.52705 +OH2 -15.79022 -23.28946 -14.39559 +H1 -15.80083 -24.25199 -14.30031 +H2 -16.59907 -23.02594 -13.90477 +OH2 -10.79117 -8.13872 -16.66950 +H1 -10.34407 -8.99251 -16.88814 +H2 -10.00241 -7.54426 -16.67190 +OH2 -9.49080 -10.39141 -17.45016 +H1 -9.86765 -11.05960 -18.03804 +H2 -9.34108 -10.91427 -16.63278 +OH2 -7.79586 -11.76298 -9.29427 +H1 -7.84731 -12.37258 -10.06537 +H2 -7.81352 -10.88843 -9.72956 +OH2 -13.30124 -14.81248 -19.26715 +H1 -13.97881 -14.14889 -19.51835 +H2 -12.69028 -14.75298 -20.02083 +OH2 -13.37225 -16.24225 -22.36737 +H1 -12.60649 -16.03637 -21.80343 +H2 -12.95703 -16.51363 -23.19252 +OH2 -6.01982 -15.27289 -11.03672 +H1 -6.74321 -14.62163 -11.13940 +H2 -5.43473 -15.00986 -11.77880 +OH2 -9.74613 -14.59206 -18.66325 +H1 -10.43306 -14.34525 -17.99825 +H2 -9.13110 -15.10096 -18.09461 +OH2 -10.06653 -16.56615 -9.21980 +H1 -10.13434 -15.84953 -8.56123 +H2 -10.73877 -16.28500 -9.87350 +OH2 -18.24908 -14.06454 -16.50931 +H1 -18.49996 -14.44607 -17.37756 +H2 -17.68085 -14.76938 -16.13430 +OH2 -16.78487 -10.54835 -13.88918 +H1 -16.74850 -10.56183 -14.86090 +H2 -16.05092 -11.14703 -13.64253 +OH2 -18.08472 -15.16399 -12.90161 +H1 -17.53271 -15.36731 -13.69038 +H2 -17.55152 -14.47484 -12.44841 +OH2 -11.42666 -9.61560 -12.02267 +H1 -11.97769 -9.16183 -11.38013 +H2 -11.74795 -10.53728 -11.91048 +OH2 -16.81877 -10.83603 -8.16814 +H1 -17.40366 -10.15880 -7.75501 +H2 -17.38316 -11.08756 -8.93112 +OH2 -11.05993 -15.38145 -20.93890 +H1 -10.55876 -15.01388 -20.17468 +H2 -10.57567 -14.96164 -21.68922 +OH2 -20.00085 -14.85145 -8.77163 +H1 -19.96389 -14.06022 -8.19916 +H2 -20.94773 -14.84945 -9.01025 +OH2 -13.26302 -8.96878 -17.36491 +H1 -12.36635 -8.68062 -17.10356 +H2 -13.62010 -8.16944 -17.77202 +OH2 -18.68113 -8.97838 -7.49842 +H1 -18.78729 -8.68744 -8.42422 +H2 -19.61904 -9.14128 -7.23265 +OH2 -7.57630 -23.65861 -21.48611 +H1 -8.18342 -23.25193 -20.83339 +H2 -7.03185 -22.89237 -21.76426 +OH2 -19.08762 -14.92070 -19.07463 +H1 -19.62782 -14.26031 -19.55913 +H2 -19.63557 -15.71287 -19.14262 +OH2 -6.04041 -9.20807 -22.65175 +H1 -5.76819 -8.28255 -22.48923 +H2 -5.19664 -9.68515 -22.53684 +OH2 -22.97218 -12.67863 -10.10121 +H1 -23.46296 -12.81368 -10.91996 +H2 -22.99827 -13.57106 -9.70111 +OH2 -23.27788 -9.85436 -13.31875 +H1 -22.34796 -10.06557 -13.47284 +H2 -23.20062 -9.26709 -12.54708 +OH2 -5.29252 -9.12763 -7.11052 +H1 -5.33785 -10.01728 -7.51617 +H2 -5.50276 -9.35501 -6.18663 +OH2 -14.33948 -9.80990 -8.75765 +H1 -14.40872 -8.97652 -8.23587 +H2 -15.24590 -10.16134 -8.60416 +OH2 -13.49305 -6.02086 -18.88195 +H1 -13.75355 -5.90330 -19.81084 +H2 -13.77787 -5.17800 -18.47932 +OH2 -20.11802 -7.11336 -16.92523 +H1 -19.93360 -7.42467 -16.01072 +H2 -20.71887 -7.81861 -17.23848 +OH2 -10.93623 -6.49992 -21.92646 +H1 -10.32805 -7.08082 -22.43609 +H2 -10.67698 -6.70693 -21.00933 +OH2 -10.85413 -6.64011 -19.16104 +H1 -11.81118 -6.50653 -18.99003 +H2 -10.61288 -7.21941 -18.41925 +OH2 -8.20466 -17.71002 -7.13476 +H1 -8.86598 -17.42567 -7.78461 +H2 -8.09898 -18.65516 -7.37091 +OH2 -20.96909 -11.05799 -9.27332 +H1 -20.74742 -11.55944 -8.46446 +H2 -21.74538 -11.57273 -9.59894 +OH2 -18.19455 -22.82397 -13.01880 +H1 -19.02277 -22.80922 -13.54934 +H2 -18.46106 -22.17369 -12.33481 +OH2 -13.59837 -22.85927 -9.43306 +H1 -13.40825 -23.61549 -8.86969 +H2 -14.54539 -22.98727 -9.64020 +OH2 -10.56284 -19.27821 -8.88906 +H1 -11.18671 -19.35300 -8.13078 +H2 -10.55471 -18.31879 -9.07608 +OH2 -9.53571 -14.58909 -23.07945 +H1 -9.50383 -15.14570 -23.87775 +H2 -8.63489 -14.22086 -23.07181 +OH2 -13.65167 -20.36754 -22.28392 +H1 -14.36526 -20.62325 -21.67145 +H2 -14.01173 -20.70175 -23.13166 +OH2 -18.17824 -17.70043 -11.86834 +H1 -18.88127 -17.65013 -11.18689 +H2 -18.15106 -16.77149 -12.18712 +OH2 -18.10476 -17.60603 -16.97239 +H1 -19.07631 -17.72381 -17.09229 +H2 -17.80926 -17.93227 -17.85302 +OH2 -12.71966 -17.28768 -18.17310 +H1 -12.96653 -16.41155 -18.54382 +H2 -12.04448 -17.58944 -18.81250 +OH2 -13.57287 -17.10050 -6.99301 +H1 -14.08819 -17.86698 -6.65485 +H2 -12.73553 -17.22710 -6.50776 +OH2 -11.77275 -17.85117 -15.62354 +H1 -12.20948 -17.39168 -16.37141 +H2 -11.37286 -18.58984 -16.12665 +OH2 -20.42469 -17.58170 -10.27595 +H1 -20.31443 -17.16408 -9.40951 +H2 -20.81276 -18.44628 -10.03969 +OH2 -16.59777 -20.29718 -23.47200 +H1 -17.16241 -20.37082 -22.68210 +H2 -17.24879 -20.11679 -24.17590 +OH2 -23.13643 -20.03465 -16.65828 +H1 -22.86674 -20.29246 -15.74968 +H2 -22.90904 -20.83140 -17.16345 +OH2 -22.41439 -19.44387 -20.33194 +H1 -21.79441 -18.91274 -20.86423 +H2 -23.10925 -19.60980 -20.99505 +OH2 -12.40641 -16.28050 -11.00235 +H1 -12.05567 -16.90141 -11.68675 +H2 -13.02067 -16.88072 -10.52812 +OH2 -15.21102 -20.12877 -15.99655 +H1 -16.12513 -20.16991 -15.65033 +H2 -14.70721 -20.56666 -15.27937 +OH2 -20.65715 -18.31350 -17.40614 +H1 -21.49837 -18.03526 -17.83036 +H2 -20.52807 -19.21643 -17.75627 +OH2 -17.42721 -18.58294 -19.39883 +H1 -16.45068 -18.56404 -19.37711 +H2 -17.64864 -18.03191 -20.18434 +OH2 -11.22633 -20.69213 -12.75060 +H1 -11.73478 -20.69339 -11.91076 +H2 -11.87574 -21.09080 -13.35265 +OH2 -18.22796 -17.34820 -21.67555 +H1 -18.96162 -17.53115 -22.27712 +H2 -17.53918 -16.97102 -22.25971 +OH2 -20.34952 -12.66255 -6.99032 +H1 -19.70651 -12.61827 -6.25855 +H2 -21.19774 -12.64911 -6.50181 +OH2 -14.48741 -17.23668 -14.13214 +H1 -13.81029 -17.78970 -14.54738 +H2 -14.82514 -17.82733 -13.42545 +OH2 -19.42029 -20.87493 -17.66664 +H1 -20.03980 -21.59401 -17.40933 +H2 -18.82693 -21.33586 -18.27224 +OH2 -15.58883 -18.59217 -11.88506 +H1 -16.48029 -18.19152 -11.80905 +H2 -15.13455 -18.27915 -11.07594 +OH2 -15.15629 -12.86440 -19.98927 +H1 -15.91067 -13.27453 -20.46394 +H2 -15.58303 -12.65288 -19.12550 +OH2 -8.02823 -13.38534 -11.52081 +H1 -7.46114 -12.87395 -12.13319 +H2 -8.80662 -13.59174 -12.08371 +OH2 -10.96177 -20.10342 -21.79182 +H1 -11.90478 -20.17161 -22.06594 +H2 -10.95338 -19.24873 -21.32033 +OH2 -13.53581 -12.45703 -8.91250 +H1 -13.58979 -12.82676 -8.02355 +H2 -13.89576 -11.55734 -8.79151 +OH2 -10.71353 -17.97576 -20.03705 +H1 -9.81418 -18.04665 -19.66363 +H2 -10.72752 -17.06396 -20.39374 +OH2 -19.79290 -13.28022 -14.35315 +H1 -19.24815 -13.44764 -15.15009 +H2 -19.54541 -14.03281 -13.79596 +OH2 -13.05547 -11.28961 -20.75356 +H1 -13.44110 -10.39207 -20.62813 +H2 -13.81445 -11.86477 -20.51472 +OH2 -22.80951 -15.17359 -8.88357 +H1 -22.73355 -15.31569 -7.91733 +H2 -23.46306 -15.84419 -9.13913 +OH2 -15.72069 -15.27377 -6.79728 +H1 -16.34055 -15.68140 -7.42688 +H2 -14.90045 -15.77616 -6.98646 +OH2 -11.48856 -9.74723 -8.89220 +H1 -12.45624 -9.86023 -8.96437 +H2 -11.39717 -9.69403 -7.91411 +OH2 -5.99442 -17.49412 -20.43162 +H1 -6.51774 -17.65813 -21.25003 +H2 -5.75928 -16.55702 -20.62068 +OH2 -5.54249 -11.81293 -7.76673 +H1 -6.45985 -11.77326 -8.11682 +H2 -5.05601 -12.04489 -8.59154 +OH2 -7.26662 -9.02917 -20.03045 +H1 -7.88038 -9.70525 -19.70809 +H2 -7.10482 -9.30325 -20.94914 +OH2 -10.17309 -14.09068 -13.25895 +H1 -11.13113 -14.23483 -13.38021 +H2 -9.82268 -14.88024 -13.72249 +OH2 -17.48700 -9.82179 -16.80788 +H1 -17.25546 -8.92950 -17.13115 +H2 -18.44961 -9.79630 -16.86116 +OH2 -21.72651 -15.23089 -22.00252 +H1 -21.21377 -14.54422 -21.52479 +H2 -22.57058 -14.78773 -22.12311 +OH2 -16.54718 -12.22642 -17.74801 +H1 -16.76402 -11.34596 -17.38015 +H2 -17.13653 -12.80165 -17.22173 +OH2 -15.55622 -7.83531 -10.87297 +H1 -15.21715 -6.99030 -10.53212 +H2 -14.96224 -8.47095 -10.44595 +OH2 -17.54277 -7.10555 -17.85908 +H1 -18.48117 -6.99842 -17.59561 +H2 -17.15737 -6.26298 -17.52605 +OH2 -12.41583 -12.07709 -11.36014 +H1 -12.79312 -12.28376 -10.47238 +H2 -11.88290 -12.86631 -11.52513 +OH2 -9.65609 -11.00498 -22.43567 +H1 -9.48845 -11.40987 -21.55956 +H2 -10.58715 -11.26394 -22.60565 +OH2 -5.28753 -6.59142 -22.07660 +H1 -4.70178 -5.82556 -21.92011 +H2 -6.14866 -6.18065 -21.84590 +OH2 -21.20127 -20.36332 -9.49061 +H1 -22.04363 -20.07997 -9.08110 +H2 -21.09897 -21.22456 -9.05212 +OH2 -8.82578 -12.33027 -20.03706 +H1 -9.22124 -13.08821 -19.56336 +H2 -7.87756 -12.51106 -19.88987 +OH2 -21.74711 -8.55560 -11.23128 +H1 -21.41451 -9.35225 -10.78505 +H2 -21.73908 -7.91272 -10.51167 +OH2 -15.23348 -10.23265 -23.22166 +H1 -16.00272 -10.33070 -23.79980 +H2 -15.66633 -10.33843 -22.35253 +OH2 -17.03026 -10.34007 -21.03005 +H1 -16.66991 -10.77087 -20.24178 +H2 -16.95249 -9.39097 -20.79375 +OH2 -20.54796 -13.16657 -20.66942 +H1 -21.23656 -12.67232 -20.16405 +H2 -20.14915 -12.40559 -21.14022 +OH2 -12.55479 -20.49721 -10.33046 +H1 -11.76781 -20.31735 -9.77980 +H2 -12.87555 -21.35871 -9.97553 +OH2 -11.69914 -21.14001 -19.16350 +H1 -11.64178 -20.67090 -20.01478 +H2 -11.26027 -20.50971 -18.54949 +OH2 -14.10901 -8.78515 -20.51342 +H1 -15.01896 -8.43795 -20.42540 +H2 -13.62445 -7.97589 -20.71709 +OH2 -14.79608 -19.06432 -18.51487 +H1 -14.07100 -18.41589 -18.38613 +H2 -14.99703 -19.30464 -17.58484 +OH2 -13.92976 -18.12829 -9.67506 +H1 -13.79476 -17.95255 -8.72461 +H2 -13.53785 -19.02109 -9.79253 +OH2 -13.83637 -22.01634 -17.69661 +H1 -14.06954 -21.24045 -17.15072 +H2 -13.13593 -21.64721 -18.28284 +OH2 -16.62149 -7.70731 -20.36590 +H1 -16.72227 -6.87814 -20.87528 +H2 -16.94419 -7.43668 -19.47560 +OH2 -18.00802 -20.75085 -21.03795 +H1 -18.05251 -20.00982 -20.40120 +H2 -17.13000 -21.11823 -20.79815 +OH2 -8.08511 -20.17869 -8.44974 +H1 -9.03545 -19.95620 -8.55868 +H2 -7.94849 -20.61314 -9.31713 +OH2 -9.40791 -16.47872 -14.59714 +H1 -10.25756 -16.91050 -14.79939 +H2 -8.95708 -17.17445 -14.06950 +OH2 -19.60735 -11.01127 -22.12409 +H1 -18.85290 -10.55025 -21.70731 +H2 -19.12174 -11.57411 -22.75548 +OH2 -21.42492 -17.87166 -22.49239 +H1 -21.44116 -16.92455 -22.22190 +H2 -22.13195 -17.86995 -23.14954 +OH2 -8.21866 -7.01130 -12.74505 +H1 -8.37427 -6.34078 -13.44730 +H2 -7.23851 -6.97742 -12.68455 +OH2 -20.65822 -23.06402 -14.13194 +H1 -20.81523 -22.99072 -15.09766 +H2 -20.85014 -24.00030 -13.97256 +OH2 -21.85204 -9.01703 -18.15310 +H1 -22.51380 -8.63036 -17.54997 +H2 -21.89761 -8.44402 -18.94051 +OH2 -22.10209 -6.01461 -6.44342 +H1 -21.47715 -6.20633 -5.71126 +H2 -22.74781 -6.71639 -6.29427 +OH2 -18.15353 -7.84747 -5.06343 +H1 -17.30021 -8.26447 -4.88686 +H2 -18.34771 -8.21620 -5.95095 +OH2 -13.35550 -8.18984 -23.57740 +H1 -14.05094 -8.88211 -23.50047 +H2 -12.56157 -8.73912 -23.51339 +OH2 -11.31031 -9.20535 -6.27051 +H1 -11.58577 -10.00624 -5.77028 +H2 -10.66841 -8.80435 -5.65216 +OH2 -9.32215 -8.40042 -23.08563 +H1 -9.52727 -9.31735 -22.80406 +H2 -8.39163 -8.48948 -23.31421 +OH2 -22.91419 -12.77943 -5.82438 +H1 -22.85764 -13.72024 -6.06362 +H2 -23.87399 -12.61427 -5.99532 +OH2 -18.03278 -12.89631 -23.42841 +H1 -17.81562 -13.17005 -22.51655 +H2 -17.56692 -13.59054 -23.92859 +OH2 -16.06302 -12.49743 -6.16351 +H1 -16.29168 -12.03996 -7.00311 +H2 -15.84869 -13.40418 -6.46591 +OH2 -12.17354 -11.47094 -23.48709 +H1 -12.74668 -11.39335 -22.69714 +H2 -12.77622 -11.83357 -24.14194 +OH2 -10.32812 -12.56435 -8.57046 +H1 -9.43210 -12.23423 -8.77619 +H2 -10.88441 -11.81928 -8.83966 +OH2 -22.12241 -15.49851 -6.21290 +H1 -21.33412 -16.03895 -6.35397 +H2 -22.07790 -15.36616 -5.24076 +OH2 -17.27160 -14.18918 -21.13715 +H1 -17.79551 -14.60184 -20.42159 +H2 -16.90752 -14.97175 -21.60743 +OH2 -17.78342 -16.48212 -8.73365 +H1 -18.50847 -15.81985 -8.76932 +H2 -17.13675 -16.10404 -9.37479 +OH2 -16.10375 -16.02103 -22.84476 +H1 -16.05416 -16.08498 -23.81544 +H2 -15.15164 -16.12541 -22.60993 +OH2 -12.65218 -13.84697 -5.52588 +H1 -11.94603 -14.35779 -5.94639 +H2 -13.04408 -14.51682 -4.93486 +OH2 -6.87191 -13.76207 -23.53130 +H1 -6.61501 -13.93976 -24.44606 +H2 -7.05060 -12.81125 -23.54801 +OH2 -17.28299 -18.98611 -7.85279 +H1 -17.18406 -19.55274 -8.64521 +H2 -17.43537 -18.10191 -8.26018 +OH2 -16.94961 -20.50722 -10.20673 +H1 -16.41708 -20.04136 -10.87946 +H2 -17.81553 -20.58991 -10.66227 +OH2 -15.79405 -15.34793 -10.13564 +H1 -14.83662 -15.29211 -10.22695 +H2 -16.09840 -14.52174 -10.56808 +OH2 -11.29025 -17.49570 -5.31296 +H1 -11.14346 -18.45380 -5.26507 +H2 -10.38940 -17.16636 -5.44703 +OH2 -9.84758 -14.68336 -6.97975 +H1 -10.12744 -13.89289 -7.49971 +H2 -8.87247 -14.61671 -7.08254 +OH2 -18.91300 -18.35829 -5.66319 +H1 -19.74636 -18.85399 -5.80283 +H2 -18.44772 -18.50746 -6.51173 +OH2 -16.29990 -23.18746 -10.00689 +H1 -16.45633 -22.21826 -9.98412 +H2 -17.17607 -23.50710 -10.25442 +OH2 -15.02990 -19.27812 -6.30362 +H1 -15.45793 -19.63556 -5.50445 +H2 -15.81582 -19.20995 -6.88851 +OH2 -12.31742 -19.88185 -6.94181 +H1 -13.26334 -19.90913 -6.69750 +H2 -11.93951 -20.60282 -6.40148 +OH2 -10.75134 -21.51175 -5.19845 +H1 -11.22089 -22.36269 -5.13327 +H2 -10.91087 -21.11697 -4.31428 +OH2 -20.98323 -20.15557 -6.01589 +H1 -20.79732 -20.94801 -6.55230 +H2 -20.87861 -20.52543 -5.11018 +OH2 -15.33038 -22.20897 -5.12791 +H1 -15.46882 -22.79992 -5.87391 +H2 -16.12654 -21.63685 -5.12537 +OH2 -16.21739 -5.26888 -21.75527 +H1 -15.25791 -5.46304 -21.78873 +H2 -16.24255 -4.41217 -21.30476 +OH2 -22.17052 -10.08162 -22.71809 +H1 -21.31377 -10.39323 -22.36891 +H2 -22.64416 -10.89637 -22.89126 +OH2 -22.90234 -7.81627 -15.61590 +H1 -23.41095 -8.41363 -15.05122 +H2 -22.53169 -7.21144 -14.94920 +OH2 -5.49783 -6.77015 -12.34341 +H1 -5.43370 -6.38995 -11.45356 +H2 -4.69985 -6.40873 -12.76074 +OH2 -6.07212 -7.20815 -9.44624 +H1 -6.66973 -7.78786 -9.95967 +H2 -5.49662 -7.85643 -9.01330 +OH2 -7.60659 -11.32479 -4.93131 +H1 -8.41368 -11.19043 -4.39733 +H2 -7.00330 -10.63922 -4.58057 +OH2 -6.11729 -13.10286 -19.55804 +H1 -5.36081 -12.49339 -19.43682 +H2 -5.98273 -13.72633 -18.80977 +OH2 -5.67044 -15.02983 -17.62111 +H1 -6.53477 -15.37766 -17.31119 +H2 -5.16894 -14.93195 -16.78424 +OH2 -5.76564 -12.04775 -12.48415 +H1 -5.21651 -12.76386 -12.87292 +H2 -5.45927 -11.26509 -12.98385 +OH2 -7.87582 -9.21592 -10.45035 +H1 -8.80799 -9.00254 -10.57503 +H2 -7.68203 -9.51978 -11.35842 +OH2 -5.49204 -14.98738 -21.42790 +H1 -6.01855 -14.69254 -22.19963 +H2 -5.75700 -14.30615 -20.77131 +OH2 -7.21613 -17.73738 -22.85273 +H1 -6.87920 -17.44439 -23.70608 +H2 -7.50548 -18.65539 -23.04669 +OH2 -8.13245 -16.18850 -17.04566 +H1 -8.18861 -17.12419 -17.30152 +H2 -8.52898 -16.19912 -16.14623 +OH2 -23.25782 -14.14455 -13.06077 +H1 -23.19910 -14.47736 -13.97823 +H2 -22.38713 -14.42373 -12.70871 +OH2 -7.10383 -14.40003 -7.20747 +H1 -6.53952 -15.19706 -7.33170 +H2 -6.60923 -13.73227 -7.70163 +OH2 -5.68853 -16.70974 -7.38299 +H1 -6.58315 -17.10072 -7.29088 +H2 -5.14188 -17.48790 -7.13674 +OH2 -8.06115 -20.29853 -23.18874 +H1 -7.34038 -20.86438 -22.83614 +H2 -8.81313 -20.50465 -22.60606 +OH2 -8.17973 -18.58795 -18.78782 +H1 -7.83932 -19.51182 -18.76675 +H2 -7.43206 -18.14090 -19.22732 +OH2 -7.88465 -18.40164 -13.29731 +H1 -6.92414 -18.25936 -13.45783 +H2 -7.90651 -18.25519 -12.33290 +OH2 -7.57020 -17.51646 -10.61452 +H1 -8.37307 -17.16186 -10.19599 +H2 -7.02759 -16.70715 -10.73741 +OH2 -22.98158 -19.24316 -7.69742 +H1 -22.30939 -19.45743 -7.01856 +H2 -23.80301 -19.25205 -7.15198 +OH2 -4.87800 -23.15183 -5.14267 +H1 -5.04209 -24.06484 -5.39564 +H2 -5.26231 -22.64970 -5.89144 +OH2 -7.42949 -21.26571 -18.78400 +H1 -7.38177 -21.71584 -17.91247 +H2 -8.15322 -21.78274 -19.19853 +OH2 -22.10675 -20.69624 -14.18298 +H1 -21.68024 -21.55515 -14.00455 +H2 -21.46619 -20.08153 -13.79089 +OH2 -23.44223 -17.27721 -12.58632 +H1 -22.80767 -17.55732 -13.26933 +H2 -23.02577 -16.46926 -12.26297 +OH2 -5.97957 -21.56636 -7.13734 +H1 -6.80143 -21.04132 -7.09607 +H2 -6.17738 -22.12087 -7.91677 +OH2 -5.83249 -21.61291 -22.15358 +H1 -5.11309 -21.99878 -22.67038 +H2 -5.34780 -20.90172 -21.68450 +OH2 -23.10159 -21.72497 -18.99687 +H1 -23.98694 -21.77048 -19.39439 +H2 -22.77417 -20.86100 -19.34670 +OH2 -8.71942 -6.50966 -16.93943 +H1 -7.97567 -6.53976 -17.57471 +H2 -8.33247 -6.04947 -16.17738 +OH2 -23.63259 -22.32748 -10.27520 +H1 -24.45746 -22.80674 -10.13923 +H2 -23.72372 -21.99729 -11.17364 +OH2 -21.21757 -9.36867 -6.70309 +H1 -21.78900 -9.90827 -7.26352 +H2 -21.56586 -9.55658 -5.81096 +OH2 -18.21099 -8.39460 -10.24196 +H1 -18.56361 -7.53425 -10.55549 +H2 -17.26262 -8.23979 -10.42587 +OH2 -14.49173 -7.45053 -7.46304 +H1 -14.07788 -7.41712 -6.58306 +H2 -13.92007 -6.84275 -7.99418 +OH2 -6.70256 -23.22963 -9.29459 +H1 -7.35593 -22.65444 -9.76202 +H2 -6.64283 -23.95420 -9.95692 +OH2 -21.27910 -5.25446 -10.15407 +H1 -22.14040 -4.84875 -10.38470 +H2 -21.28424 -5.18256 -9.19256 +OH2 -18.76018 -5.82436 -11.05578 +H1 -19.68692 -5.56973 -10.83857 +H2 -18.61184 -5.34485 -11.89337 +OH2 -8.91311 -5.63200 -10.43792 +H1 -9.07283 -4.71050 -10.73036 +H2 -8.72812 -6.06000 -11.29979 +OH2 -21.52033 -6.68308 -13.42586 +H1 -21.74084 -7.17490 -12.61116 +H2 -20.71510 -7.16521 -13.71283 +OH2 -19.41457 -8.04858 -14.43657 +H1 -19.57453 -8.98270 -14.16380 +H2 -18.51513 -7.90395 -14.07181 +OH2 -16.81361 -7.81559 -13.40514 +H1 -16.74867 -8.78028 -13.56460 +H2 -16.36434 -7.74740 -12.54128 +OH2 -13.48257 -21.73217 -14.50108 +H1 -14.22220 -22.36332 -14.36807 +H2 -12.73795 -22.32880 -14.69168 +OH2 -8.25527 -23.77041 -14.39831 +H1 -7.67738 -23.37797 -15.08126 +H2 -9.10836 -23.36352 -14.61642 +OH2 -6.75112 -22.69175 -16.53702 +H1 -6.11077 -23.30381 -16.93044 +H2 -6.17807 -21.92431 -16.29853 +OH2 -20.89733 -22.98192 -16.86902 +H1 -21.66355 -23.38182 -17.30181 +H2 -20.26292 -23.73250 -16.80372 +OH2 -22.14636 -23.36105 -20.95737 +H1 -21.64517 -22.64126 -21.39704 +H2 -22.50270 -22.87770 -20.18536 +OH2 -16.25765 -23.16587 -17.11334 +H1 -15.40736 -22.78438 -17.38295 +H2 -16.12014 -23.23947 -16.15087 +OH2 -11.05693 -23.18569 -14.97554 +H1 -11.25042 -23.39081 -15.90914 +H2 -11.42327 -23.97467 -14.53835 +OH2 -9.48041 -22.78482 -19.71188 +H1 -10.32446 -22.31071 -19.55963 +H2 -9.66743 -23.64440 -19.27618 +OH2 -21.88587 -7.16220 -20.46860 +H1 -22.73244 -7.59493 -20.72247 +H2 -22.20351 -6.38607 -19.98666 +OH2 -20.42061 -21.55674 -22.11651 +H1 -20.10059 -22.06937 -22.87750 +H2 -19.58545 -21.21426 -21.72893 +OH2 -15.44148 -21.19927 -20.10745 +H1 -15.36670 -21.87226 -19.41631 +H2 -15.17256 -20.39886 -19.60621 +OH2 -13.61205 -6.13860 -21.77431 +H1 -12.64001 -5.97780 -21.82687 +H2 -13.65022 -6.85498 -22.44860 +OH2 -6.67385 -6.63553 -18.86690 +H1 -6.85150 -7.52719 -19.25258 +H2 -6.86378 -6.06599 -19.64147 +OH2 -20.78798 -22.64592 -7.44670 +H1 -21.64854 -23.07637 -7.34013 +H2 -20.25324 -23.08863 -6.75169 +OH2 -19.13484 -23.71733 -5.43026 +H1 -18.21764 -23.49923 -5.63308 +H2 -19.01908 -24.52454 -4.90899 +OH2 -20.74237 -6.27518 -22.90128 +H1 -21.04538 -6.59578 -22.02358 +H2 -20.25127 -7.03766 -23.24059 +OH2 -7.99022 -7.71060 -7.38481 +H1 -7.38707 -8.37343 -7.77951 +H2 -7.37305 -6.96526 -7.29531 +OH2 7.01434 -13.94224 -17.11635 +H1 6.83201 -12.98559 -17.24056 +H2 6.32232 -14.31828 -17.68856 +OH2 5.77813 -14.76789 -13.19761 +H1 5.99197 -15.18584 -12.33869 +H2 5.33837 -15.50577 -13.65543 +OH2 -2.09562 -15.29431 -11.82420 +H1 -2.04309 -16.09764 -11.26704 +H2 -1.19400 -14.95534 -11.74184 +OH2 9.55755 -11.69089 -14.98166 +H1 9.12617 -12.41290 -14.49726 +H2 9.79437 -11.07587 -14.26183 +OH2 -0.80786 -10.63131 -13.63905 +H1 -1.04459 -11.54993 -13.88866 +H2 0.14192 -10.74426 -13.44591 +OH2 -4.16660 -17.32999 -18.33863 +H1 -4.55548 -16.50357 -17.99563 +H2 -4.79723 -17.52249 -19.05213 +OH2 -3.77281 -15.03028 -15.57766 +H1 -3.44464 -15.92478 -15.32780 +H2 -2.94773 -14.54945 -15.72220 +OH2 6.80612 -6.73632 -14.63708 +H1 7.17736 -7.40506 -15.24541 +H2 6.44355 -7.28900 -13.93333 +OH2 4.11669 -12.29851 -12.91613 +H1 4.55223 -13.06591 -13.33159 +H2 4.85919 -12.00382 -12.34712 +OH2 13.00824 -20.74425 -12.19579 +H1 13.21086 -20.05505 -11.53109 +H2 13.46609 -20.39800 -12.98019 +OH2 7.35504 -17.97771 -12.91107 +H1 7.60469 -18.91767 -12.79805 +H2 7.18113 -17.95286 -13.87207 +OH2 0.80266 -19.88519 -15.47739 +H1 0.89174 -19.01778 -15.92353 +H2 0.34114 -20.38691 -16.17749 +OH2 8.50050 -19.62109 -17.28432 +H1 8.97078 -19.95732 -16.48232 +H2 9.23582 -19.20362 -17.76805 +OH2 -2.85866 -17.50214 -14.81191 +H1 -2.20460 -17.95755 -14.24795 +H2 -2.59589 -17.85349 -15.68894 +OH2 2.06354 -16.01495 -15.18298 +H1 2.91363 -16.42838 -14.91540 +H2 1.69933 -16.68616 -15.79960 +OH2 13.46373 -19.20802 -9.91628 +H1 12.65282 -18.67517 -10.05654 +H2 13.57079 -19.13440 -8.95260 +OH2 -0.56044 -20.91859 -11.38536 +H1 -0.84351 -20.38281 -12.14913 +H2 -1.30714 -20.75269 -10.77178 +OH2 6.46997 -11.45953 -18.10797 +H1 6.42222 -11.31688 -19.06949 +H2 6.01960 -10.65281 -17.77496 +OH2 2.01270 -13.19752 -11.44524 +H1 1.50409 -12.42839 -11.10857 +H2 2.75895 -12.75885 -11.90959 +OH2 9.70854 -20.21165 -14.93385 +H1 9.23046 -20.72799 -14.26701 +H2 10.24474 -19.62023 -14.36249 +OH2 -0.99372 -19.17476 -13.53484 +H1 -0.40562 -18.58545 -13.01013 +H2 -0.34090 -19.51472 -14.18989 +OH2 0.45777 -11.12639 -10.38088 +H1 0.45352 -10.15471 -10.51392 +H2 -0.46167 -11.24896 -10.06992 +OH2 -3.81483 -11.46600 -19.64010 +H1 -3.93680 -11.01284 -20.49596 +H2 -3.50368 -10.72509 -19.07644 +OH2 9.96808 -9.75025 -12.91864 +H1 8.99930 -9.71407 -12.74004 +H2 10.16071 -8.80765 -13.09778 +OH2 10.71010 -21.52514 -10.86814 +H1 9.89745 -21.54051 -11.39187 +H2 11.38432 -21.27021 -11.53761 +OH2 3.04510 -23.27971 -14.42093 +H1 3.10102 -24.23426 -14.27278 +H2 2.24632 -23.03887 -13.90416 +OH2 8.05850 -8.15336 -16.70567 +H1 8.51531 -9.00327 -16.91780 +H2 8.84192 -7.55420 -16.69303 +OH2 9.36821 -10.41484 -17.44744 +H1 8.93573 -11.09697 -17.97634 +H2 9.52654 -10.89537 -16.60501 +OH2 11.05851 -11.81253 -9.31888 +H1 10.98619 -12.41202 -10.09295 +H2 11.17296 -10.94177 -9.75872 +OH2 5.54223 -14.81503 -19.28085 +H1 4.88462 -14.13714 -19.54096 +H2 6.18276 -14.75052 -20.00941 +OH2 5.48453 -16.22464 -22.34988 +H1 6.24918 -16.00729 -21.78704 +H2 5.90386 -16.57684 -23.14115 +OH2 12.84036 -15.30660 -11.06865 +H1 12.12194 -14.64309 -11.14195 +H2 13.43528 -15.00031 -11.78535 +OH2 9.11677 -14.60507 -18.67063 +H1 8.42982 -14.35788 -18.00488 +H2 9.73427 -15.10784 -18.09861 +OH2 8.79215 -16.56692 -9.20399 +H1 8.74572 -15.83890 -8.55332 +H2 8.13107 -16.26906 -9.86061 +OH2 0.61377 -14.05832 -16.50467 +H1 0.37468 -14.45034 -17.37068 +H2 1.17854 -14.75853 -16.11277 +OH2 2.05253 -10.53379 -13.89487 +H1 2.16146 -10.59236 -14.85771 +H2 2.77763 -11.10909 -13.57206 +OH2 0.72884 -15.11603 -12.92516 +H1 1.30002 -15.34480 -13.69284 +H2 1.28550 -14.46269 -12.44417 +OH2 7.36389 -9.61510 -12.20097 +H1 7.20748 -8.92646 -11.52658 +H2 6.96164 -10.41143 -11.79813 +OH2 2.10509 -10.85247 -8.19623 +H1 1.45862 -10.22493 -7.79454 +H2 1.59103 -11.12150 -8.98527 +OH2 7.79487 -15.36398 -20.94554 +H1 8.30602 -15.00825 -20.18177 +H2 8.27762 -14.94283 -21.69585 +OH2 -1.14185 -14.82650 -8.72987 +H1 -1.07701 -14.00981 -8.19809 +H2 -2.10378 -14.85049 -8.91053 +OH2 5.57790 -8.95260 -17.40242 +H1 6.47102 -8.68069 -17.10493 +H2 5.23244 -8.12729 -17.76295 +OH2 0.10493 -9.14345 -7.60882 +H1 -0.03960 -8.76574 -8.49272 +H2 -0.78218 -9.11177 -7.19794 +OH2 11.28692 -23.65986 -21.49070 +H1 10.67343 -23.26214 -20.83957 +H2 11.83682 -22.89230 -21.75414 +OH2 -0.24622 -14.90301 -19.08071 +H1 -0.82700 -14.25541 -19.53202 +H2 -0.72129 -15.73080 -19.22079 +OH2 12.82325 -9.20946 -22.66970 +H1 13.09087 -8.28640 -22.48792 +H2 13.66600 -9.68701 -22.54906 +OH2 -4.36461 -12.50232 -10.08682 +H1 -4.86095 -12.45332 -10.92959 +H2 -4.17991 -13.46128 -10.00166 +OH2 -4.46300 -9.66099 -13.41864 +H1 -3.52248 -9.87084 -13.32490 +H2 -4.57892 -8.98626 -12.73114 +OH2 13.69813 -8.91836 -7.32528 +H1 13.50642 -9.87356 -7.39394 +H2 12.81250 -8.57370 -7.06825 +OH2 4.48293 -9.52823 -8.74338 +H1 4.53006 -8.79461 -8.08960 +H2 3.62085 -9.92959 -8.50211 +OH2 5.32335 -6.03794 -18.87997 +H1 5.10104 -5.89241 -19.81469 +H2 5.08558 -5.18002 -18.47619 +OH2 -1.32412 -7.10579 -16.96143 +H1 -1.15669 -7.44448 -16.05439 +H2 -1.80114 -7.84962 -17.37092 +OH2 7.90972 -6.51839 -21.93071 +H1 8.52076 -7.09879 -22.43659 +H2 8.16847 -6.71549 -21.01087 +OH2 7.98012 -6.62615 -19.16735 +H1 7.02590 -6.51333 -18.97413 +H2 8.25948 -7.16621 -18.40831 +OH2 10.64920 -17.72502 -7.10027 +H1 10.00213 -17.42542 -7.75774 +H2 10.76219 -18.66428 -7.35550 +OH2 -2.13058 -11.03921 -9.36629 +H1 -1.86724 -11.48342 -8.53334 +H2 -2.90213 -11.57896 -9.63620 +OH2 0.61975 -22.80792 -13.00900 +H1 -0.19201 -22.73816 -13.55485 +H2 0.35758 -22.19687 -12.28970 +OH2 5.25220 -22.89687 -9.44022 +H1 5.36618 -23.57133 -8.76470 +H2 4.30962 -23.00452 -9.67807 +OH2 8.27454 -19.27402 -8.90601 +H1 7.65335 -19.34589 -8.14525 +H2 8.30162 -18.31123 -9.07827 +OH2 9.30470 -14.56024 -23.10233 +H1 9.35407 -15.14641 -23.87871 +H2 10.21260 -14.21023 -23.07490 +OH2 5.18595 -20.37475 -22.30336 +H1 4.51519 -20.63963 -21.64775 +H2 4.76723 -20.68305 -23.13060 +OH2 0.62289 -17.68359 -11.90837 +H1 -0.04971 -17.64097 -11.19744 +H2 0.65021 -16.74945 -12.20665 +OH2 0.70366 -17.62214 -16.96778 +H1 -0.26411 -17.75898 -17.05864 +H2 0.99896 -17.93773 -17.85231 +OH2 6.12240 -17.30114 -18.19207 +H1 5.88502 -16.41934 -18.55420 +H2 6.81028 -17.59560 -18.82102 +OH2 5.28295 -17.10294 -6.99150 +H1 4.75386 -17.85284 -6.63773 +H2 6.11671 -17.23452 -6.50044 +OH2 7.06223 -17.86492 -15.62321 +H1 6.63509 -17.38869 -16.36459 +H2 7.47154 -18.59182 -16.13530 +OH2 -1.60544 -17.55307 -10.26200 +H1 -1.29528 -17.24653 -9.39682 +H2 -2.02543 -18.41082 -10.03023 +OH2 2.24727 -20.17382 -23.46973 +H1 1.70232 -20.33582 -22.67799 +H2 1.57229 -20.07486 -24.16820 +OH2 -4.97091 -20.67492 -16.24979 +H1 -4.45134 -20.53381 -15.43037 +H2 -4.28577 -20.72011 -16.92489 +OH2 -4.25149 -19.64452 -20.92658 +H1 -3.47427 -19.25392 -21.37939 +H2 -4.75800 -18.83586 -20.71824 +OH2 6.43857 -16.28226 -11.01242 +H1 6.79278 -16.90035 -11.69584 +H2 5.81958 -16.87925 -10.54280 +OH2 3.63797 -20.11232 -15.98943 +H1 2.73283 -20.18173 -15.62842 +H2 4.16218 -20.55488 -15.28907 +OH2 -1.89163 -18.43453 -17.24602 +H1 -2.69320 -18.18622 -17.76236 +H2 -1.61118 -19.27919 -17.65252 +OH2 1.39250 -18.58703 -19.39559 +H1 2.37017 -18.58428 -19.33332 +H2 1.21282 -18.01676 -20.17651 +OH2 7.64454 -20.70845 -12.77335 +H1 7.14990 -20.71103 -11.92394 +H2 6.97858 -21.09010 -13.36731 +OH2 0.62772 -17.28527 -21.65561 +H1 -0.01708 -17.60156 -22.29944 +H2 1.35329 -16.94063 -22.21656 +OH2 -1.34710 -12.54086 -7.10049 +H1 -0.67453 -12.25908 -6.46318 +H2 -2.12681 -12.63847 -6.51438 +OH2 4.35510 -17.23173 -14.13583 +H1 5.05041 -17.77006 -14.54122 +H2 4.03446 -17.81927 -13.41891 +OH2 -0.59376 -20.92455 -17.68632 +H1 -1.19860 -21.65209 -17.42561 +H2 0.09908 -21.41208 -18.15469 +OH2 3.24079 -18.56805 -11.87054 +H1 2.35964 -18.14939 -11.79039 +H2 3.70890 -18.25797 -11.06755 +OH2 3.68745 -12.83831 -20.02880 +H1 2.93265 -13.27307 -20.47985 +H2 3.27776 -12.63542 -19.15472 +OH2 10.84235 -13.43556 -11.54375 +H1 11.40843 -12.87173 -12.11030 +H2 10.05937 -13.58863 -12.11561 +OH2 7.88592 -20.08988 -21.80840 +H1 6.94239 -20.15757 -22.07768 +H2 7.90199 -19.23550 -21.33661 +OH2 5.05446 -12.44369 -8.88803 +H1 5.08788 -12.78239 -7.98400 +H2 4.84363 -11.50716 -8.74863 +OH2 8.14282 -17.97022 -20.04729 +H1 9.03795 -18.05501 -19.66531 +H2 8.14274 -17.05526 -20.39437 +OH2 -0.98813 -13.30154 -14.38448 +H1 -0.41586 -13.45594 -15.16554 +H2 -0.64718 -13.97755 -13.77450 +OH2 5.78726 -11.28311 -20.82888 +H1 5.40728 -10.38656 -20.67885 +H2 5.03755 -11.85870 -20.56444 +OH2 -3.92410 -15.03654 -8.95685 +H1 -4.00453 -15.43567 -8.06867 +H2 -4.60332 -15.53619 -9.44176 +OH2 3.15315 -15.25186 -6.80543 +H1 2.55580 -15.66814 -7.44227 +H2 3.98348 -15.74694 -6.96400 +OH2 7.26326 -10.07087 -8.79568 +H1 6.33679 -9.86132 -9.00715 +H2 7.32233 -9.72256 -7.88351 +OH2 12.83549 -17.50015 -20.45027 +H1 12.29495 -17.65180 -21.25820 +H2 13.08442 -16.56577 -20.63738 +OH2 13.25326 -11.79778 -7.73300 +H1 12.34827 -11.70971 -8.10718 +H2 13.75759 -11.96751 -8.55949 +OH2 11.58584 -9.01397 -20.02585 +H1 10.97711 -9.67805 -19.66970 +H2 11.72917 -9.31580 -20.93784 +OH2 8.68744 -14.07295 -13.29580 +H1 7.72436 -14.20240 -13.37971 +H2 9.01641 -14.87443 -13.75078 +OH2 1.39475 -9.81008 -16.82607 +H1 1.63297 -8.92129 -17.15124 +H2 0.43510 -9.79191 -16.89919 +OH2 -2.80426 -15.26157 -22.03706 +H1 -2.38699 -14.52437 -21.54873 +H2 -3.75054 -15.11526 -21.83030 +OH2 2.29305 -12.22763 -17.78148 +H1 2.10808 -11.34799 -17.39575 +H2 1.73251 -12.80188 -17.22387 +OH2 3.23022 -8.04257 -11.02194 +H1 3.84305 -7.30317 -11.22447 +H2 3.79085 -8.58756 -10.44071 +OH2 1.28169 -7.07187 -17.86290 +H1 0.34452 -6.94375 -17.61131 +H2 1.68909 -6.25892 -17.48692 +OH2 6.34027 -12.04511 -11.26521 +H1 5.95501 -12.24899 -10.38259 +H2 7.04803 -12.70041 -11.31460 +OH2 9.21788 -10.98887 -22.41221 +H1 9.41071 -11.41598 -21.55012 +H2 8.29054 -11.25972 -22.56999 +OH2 9.48232 -7.75178 -9.08862 +H1 8.57067 -8.03628 -9.28262 +H2 9.49695 -6.88876 -9.55187 +OH2 13.56462 -6.58813 -22.08553 +H1 14.14591 -5.82499 -21.89123 +H2 12.69923 -6.18597 -21.85545 +OH2 -2.63161 -20.07826 -9.72700 +H1 -3.56409 -19.99343 -10.00218 +H2 -2.68374 -20.91420 -9.23444 +OH2 10.03986 -12.36756 -20.07637 +H1 9.64785 -13.10809 -19.57330 +H2 10.98775 -12.52473 -19.90202 +OH2 -2.80123 -8.52242 -11.19960 +H1 -2.52972 -9.36170 -10.78826 +H2 -2.39383 -7.87972 -10.60409 +OH2 3.58302 -10.18875 -23.21953 +H1 2.80816 -10.32532 -23.77438 +H2 3.18742 -10.31464 -22.33800 +OH2 1.71967 -10.33155 -21.05236 +H1 2.14605 -10.78342 -20.31003 +H2 1.84281 -9.38800 -20.81070 +OH2 -1.84929 -13.13057 -20.56938 +H1 -2.58993 -12.69915 -20.09359 +H2 -1.44216 -12.34844 -20.99433 +OH2 6.32320 -20.53981 -10.35782 +H1 7.08810 -20.32746 -9.78736 +H2 6.00299 -21.39365 -9.98737 +OH2 7.15342 -21.11973 -19.16596 +H1 7.23679 -20.64674 -20.01261 +H2 7.60308 -20.50731 -18.54105 +OH2 4.72511 -8.79836 -20.52701 +H1 3.82341 -8.43488 -20.43188 +H2 5.23853 -7.99000 -20.64711 +OH2 4.01003 -19.03551 -18.51127 +H1 4.75371 -18.40439 -18.39554 +H2 3.84609 -19.29674 -17.57906 +OH2 4.91611 -18.12268 -9.65957 +H1 5.04861 -17.90463 -8.71615 +H2 5.30983 -19.01599 -9.73673 +OH2 5.00488 -21.99536 -17.72579 +H1 4.82380 -21.24195 -17.13138 +H2 5.71713 -21.63112 -18.30119 +OH2 2.21058 -7.71501 -20.37432 +H1 2.17736 -6.87388 -20.87548 +H2 1.89816 -7.43061 -19.48578 +OH2 0.87011 -20.74649 -21.07538 +H1 0.82228 -20.03653 -20.40455 +H2 1.73041 -21.14643 -20.82274 +OH2 10.75248 -20.16896 -8.45902 +H1 9.80256 -19.94807 -8.57084 +H2 10.90415 -20.58578 -9.32992 +OH2 9.44942 -16.49766 -14.61190 +H1 8.58868 -16.91902 -14.78213 +H2 9.89591 -17.18000 -14.06450 +OH2 -0.86847 -10.98470 -22.10871 +H1 -0.09267 -10.53286 -21.71896 +H2 -0.40142 -11.56962 -22.73536 +OH2 -2.71871 -17.93343 -22.57599 +H1 -2.60129 -16.99293 -22.31035 +H2 -3.38072 -17.83062 -23.27379 +OH2 10.69157 -7.03494 -12.95107 +H1 10.56973 -6.35271 -13.64696 +H2 11.66589 -6.99812 -12.82384 +OH2 -1.86630 -22.93535 -14.14470 +H1 -1.99722 -22.99236 -15.11431 +H2 -1.98614 -23.85389 -13.85913 +OH2 -3.10030 -9.12753 -18.24065 +H1 -3.75638 -8.90703 -17.56457 +H2 -3.26822 -8.44322 -18.93473 +OH2 -3.78819 -6.71983 -6.06429 +H1 -3.03792 -7.34282 -6.04258 +H2 -4.41719 -7.23007 -6.58585 +OH2 5.51541 -8.18892 -23.58374 +H1 4.81617 -8.87510 -23.49218 +H2 6.30800 -8.74043 -23.52515 +OH2 7.18397 -9.22153 -6.17117 +H1 7.13451 -10.08178 -5.71364 +H2 7.99423 -8.84333 -5.75807 +OH2 9.53154 -8.40213 -23.11108 +H1 9.33922 -9.31668 -22.81227 +H2 10.46972 -8.47432 -23.31152 +OH2 -3.75961 -12.73241 -5.77182 +H1 -3.72099 -13.70186 -5.90025 +H2 -4.50165 -12.47514 -6.35251 +OH2 0.79254 -12.86392 -23.37653 +H1 1.03786 -13.09402 -22.46245 +H2 1.20617 -13.60208 -23.85347 +OH2 3.26686 -12.49342 -6.31927 +H1 2.81522 -12.05110 -7.06682 +H2 3.14082 -13.44589 -6.51456 +OH2 6.68924 -11.49358 -23.49528 +H1 6.15975 -11.39665 -22.67480 +H2 6.06862 -11.92214 -24.08894 +OH2 8.50154 -12.54052 -8.61438 +H1 9.40594 -12.21990 -8.80144 +H2 7.98702 -11.71703 -8.74806 +OH2 -2.92261 -15.42432 -6.15576 +H1 -2.06935 -15.78399 -6.42420 +H2 -2.82223 -15.38854 -5.17853 +OH2 1.56900 -14.18485 -21.12922 +H1 1.06186 -14.60259 -20.40474 +H2 1.93606 -14.96280 -21.60330 +OH2 0.94967 -16.56104 -8.89476 +H1 0.28883 -15.83550 -8.83118 +H2 1.63784 -16.15561 -9.47134 +OH2 2.76809 -16.01596 -22.82747 +H1 2.84336 -16.08747 -23.79472 +H2 3.71717 -16.11309 -22.57333 +OH2 6.33366 -14.06597 -5.59558 +H1 6.94966 -14.64246 -6.06687 +H2 5.87656 -14.69354 -5.00736 +OH2 11.98874 -13.76093 -23.50965 +H1 12.27903 -13.92932 -24.41617 +H2 11.82124 -12.80815 -23.51729 +OH2 1.57000 -18.96754 -7.84471 +H1 1.67533 -19.56450 -8.61284 +H2 1.38724 -18.10816 -8.28970 +OH2 1.88740 -20.51526 -10.20030 +H1 2.41225 -20.03802 -10.87107 +H2 1.01415 -20.58766 -10.64170 +OH2 3.04370 -15.38634 -10.15033 +H1 4.00162 -15.27650 -10.11985 +H2 2.75527 -14.54094 -10.55458 +OH2 7.56995 -17.48818 -5.33409 +H1 7.75535 -18.43590 -5.24907 +H2 8.45906 -17.12189 -5.45534 +OH2 8.98276 -14.66806 -7.02063 +H1 8.69401 -13.86498 -7.51866 +H2 9.95752 -14.57833 -7.10745 +OH2 -0.12139 -18.32309 -5.72980 +H1 -0.90295 -18.88737 -5.90037 +H2 0.41417 -18.47757 -6.53466 +OH2 2.55270 -23.20350 -10.01231 +H1 2.39350 -22.23479 -9.99460 +H2 1.66197 -23.53171 -10.18388 +OH2 3.83836 -19.28815 -6.30804 +H1 3.41524 -19.60930 -5.49078 +H2 3.04254 -19.21002 -6.87635 +OH2 6.51407 -19.90648 -6.97596 +H1 5.56720 -19.89312 -6.72818 +H2 6.86877 -20.61698 -6.41119 +OH2 8.08392 -21.57115 -5.18878 +H1 7.53324 -22.37681 -5.14185 +H2 7.92045 -21.15407 -4.31534 +OH2 -2.12333 -20.22029 -6.08864 +H1 -2.03904 -21.03419 -6.62629 +H2 -1.98526 -20.58962 -5.18757 +OH2 3.50632 -22.19250 -5.16428 +H1 3.27978 -22.84409 -5.83409 +H2 2.71621 -21.61119 -5.13601 +OH2 2.64229 -5.28730 -21.72407 +H1 3.60500 -5.46466 -21.77454 +H2 2.61606 -4.39918 -21.33476 +OH2 -3.62856 -10.62465 -22.32474 +H1 -2.65262 -10.55609 -22.24181 +H2 -3.71165 -11.40730 -22.88130 +OH2 -4.78985 -5.61167 -17.20424 +H1 -5.40560 -5.97043 -17.88305 +H2 -4.62408 -6.42037 -16.67455 +OH2 -4.25657 -7.78358 -15.59746 +H1 -4.66902 -8.48294 -15.05851 +H2 -3.74034 -7.32567 -14.91012 +OH2 13.36708 -6.79281 -12.37112 +H1 13.33907 -6.74903 -11.39483 +H2 14.19896 -6.33941 -12.57286 +OH2 12.89757 -7.20651 -9.64091 +H1 12.33384 -7.92928 -9.98885 +H2 13.32497 -7.66994 -8.90081 +OH2 11.34780 -11.34760 -4.87510 +H1 10.52663 -11.22601 -4.35859 +H2 11.91007 -10.63561 -4.50660 +OH2 12.74492 -13.09879 -19.56103 +H1 13.50072 -12.48972 -19.43452 +H2 12.87211 -13.72002 -18.80923 +OH2 13.17730 -15.02699 -17.63155 +H1 12.31662 -15.37081 -17.30700 +H2 13.68874 -14.91872 -16.80094 +OH2 13.09987 -12.07988 -12.47228 +H1 13.65986 -12.77467 -12.87864 +H2 13.37514 -11.27904 -12.95925 +OH2 11.26053 -9.33765 -10.47052 +H1 10.51085 -8.87454 -10.04023 +H2 10.90082 -9.51848 -11.36524 +OH2 13.36056 -14.99478 -21.41861 +H1 12.82900 -14.69815 -22.18644 +H2 13.10065 -14.31275 -20.76026 +OH2 11.57849 -17.72425 -22.87703 +H1 12.08098 -17.50648 -23.66981 +H2 11.30710 -18.65196 -23.05227 +OH2 10.72367 -16.19160 -17.04665 +H1 10.66682 -17.12979 -17.28974 +H2 10.32698 -16.19313 -16.14612 +OH2 -4.33262 -14.29784 -12.99674 +H1 -4.22283 -14.53948 -13.94062 +H2 -3.45093 -14.56435 -12.63956 +OH2 11.73037 -14.37879 -7.19173 +H1 12.32092 -15.13843 -7.39077 +H2 12.21356 -13.63333 -7.58157 +OH2 13.14363 -16.69942 -7.47447 +H1 12.25598 -17.08280 -7.31550 +H2 13.70648 -17.45923 -7.21481 +OH2 10.78608 -20.30055 -23.21080 +H1 11.51031 -20.86451 -22.86255 +H2 10.03734 -20.52038 -22.62963 +OH2 10.66754 -18.59755 -18.79831 +H1 11.01127 -19.51996 -18.77563 +H2 11.41688 -18.14637 -19.23054 +OH2 10.96399 -18.41848 -13.28700 +H1 11.92575 -18.28505 -13.44450 +H2 10.93957 -18.25247 -12.32506 +OH2 11.29199 -17.53366 -10.61118 +H1 10.49427 -17.17239 -10.18800 +H2 11.83459 -16.72413 -10.74039 +OH2 -4.53916 -19.14932 -6.87635 +H1 -3.63272 -19.40737 -6.60415 +H2 -4.98797 -20.01485 -6.80021 +OH2 14.00393 -23.19110 -5.16391 +H1 13.66955 -24.05821 -5.40423 +H2 13.62690 -22.62627 -5.87372 +OH2 11.42233 -21.27434 -18.78752 +H1 11.46282 -21.71801 -17.91252 +H2 10.69617 -21.78893 -19.20151 +OH2 -3.38924 -20.61380 -13.99520 +H1 -2.93684 -21.47852 -13.91311 +H2 -2.65985 -20.01156 -13.76607 +OH2 -5.21860 -17.77840 -13.28857 +H1 -4.47396 -17.74450 -13.92129 +H2 -4.86665 -17.27821 -12.54522 +OH2 12.84698 -21.56429 -7.04823 +H1 12.04344 -21.03872 -6.86937 +H2 12.56564 -22.03816 -7.85441 +OH2 13.03218 -21.59953 -22.16632 +H1 13.71491 -21.91293 -22.77334 +H2 13.52994 -20.90828 -21.68119 +OH2 -4.65184 -21.68534 -19.11721 +H1 -5.60843 -21.56119 -18.95669 +H2 -4.44860 -20.88011 -19.63406 +OH2 10.09646 -6.48838 -16.98914 +H1 10.89007 -6.52041 -17.55901 +H2 10.41977 -6.03229 -16.19169 +OH2 -4.30469 -22.32315 -10.51121 +H1 -5.01663 -22.73393 -10.00179 +H2 -4.79593 -21.90838 -11.24220 +OH2 -2.39608 -9.14695 -6.38028 +H1 -3.21028 -9.51203 -6.75353 +H2 -2.41055 -9.53583 -5.48029 +OH2 0.53717 -8.37136 -10.35165 +H1 0.29891 -7.45705 -10.61165 +H2 1.50038 -8.32507 -10.52958 +OH2 4.79877 -7.47033 -6.88357 +H1 4.66173 -7.08539 -6.00476 +H2 5.75301 -7.37345 -6.99938 +OH2 12.09485 -23.19836 -9.25379 +H1 11.44298 -22.64745 -9.75433 +H2 12.20541 -23.93115 -9.89906 +OH2 -2.37764 -5.44700 -10.19268 +H1 -3.14535 -4.97822 -10.59237 +H2 -2.50683 -5.24704 -9.26050 +OH2 0.16110 -5.77270 -11.08400 +H1 -0.76373 -5.57970 -10.81124 +H2 0.24582 -5.24309 -11.90349 +OH2 4.91190 -5.98598 -11.82904 +H1 4.44399 -5.54664 -12.55806 +H2 5.01115 -5.25626 -11.18197 +OH2 7.21956 -7.21861 -10.79171 +H1 6.42630 -6.79190 -11.16655 +H2 7.89193 -6.51928 -10.90326 +OH2 9.55010 -5.59731 -10.87896 +H1 9.76326 -4.66293 -11.08094 +H2 9.96509 -6.06220 -11.63771 +OH2 -2.78749 -6.75744 -13.39135 +H1 -2.82925 -7.29091 -12.56913 +H2 -1.94914 -7.11854 -13.76090 +OH2 -0.63368 -8.02309 -14.42497 +H1 -0.74949 -8.96827 -14.16596 +H2 0.27632 -7.86356 -14.09035 +OH2 1.99998 -7.77655 -13.47879 +H1 2.09743 -8.72613 -13.70156 +H2 2.39063 -7.79373 -12.58113 +OH2 5.36734 -21.74556 -14.55007 +H1 4.61837 -22.36254 -14.40389 +H2 6.10801 -22.35806 -14.70121 +OH2 10.62477 -23.82310 -14.43020 +H1 11.18768 -23.39392 -15.10286 +H2 9.76144 -23.42428 -14.62137 +OH2 12.11444 -22.67871 -16.53139 +H1 12.76714 -23.26189 -16.94370 +H2 12.66676 -21.89682 -16.29057 +OH2 -2.07982 -23.07801 -16.90797 +H1 -2.65575 -23.44742 -17.58821 +H2 -1.36401 -23.75653 -16.83844 +OH2 -3.12777 -23.22541 -20.79062 +H1 -2.64336 -22.48820 -21.21950 +H2 -3.67556 -22.73630 -20.13942 +OH2 2.53452 -23.05661 -17.14104 +H1 3.40702 -22.71838 -17.39760 +H2 2.67410 -23.19319 -16.18479 +OH2 7.79641 -23.24304 -14.96928 +H1 7.57614 -23.48308 -15.89048 +H2 7.41888 -24.00251 -14.48916 +OH2 9.36819 -22.78561 -19.71192 +H1 8.52238 -22.31778 -19.55312 +H2 9.19278 -23.64540 -19.27139 +OH2 -3.38644 -7.22385 -20.18445 +H1 -4.13324 -7.28731 -20.80862 +H2 -3.29244 -6.25258 -20.15426 +OH2 -1.58199 -21.36694 -22.18012 +H1 -1.33435 -21.96936 -22.90674 +H2 -0.70713 -21.12425 -21.80366 +OH2 3.42702 -21.19641 -20.10332 +H1 3.54147 -21.87193 -19.41865 +H2 3.67888 -20.39344 -19.59735 +OH2 5.24018 -6.13630 -21.77905 +H1 6.21307 -5.97794 -21.83151 +H2 5.20662 -6.86386 -22.44139 +OH2 12.20706 -6.62630 -18.86836 +H1 12.01803 -7.51905 -19.24473 +H2 11.99988 -6.05976 -19.64002 +OH2 -2.02641 -22.74084 -7.35885 +H1 -2.75479 -23.36861 -7.24153 +H2 -1.41496 -23.05181 -6.65666 +OH2 -0.35206 -23.63575 -5.36269 +H1 0.60435 -23.76274 -5.37859 +H2 -0.67257 -24.53831 -5.20445 +OH2 -2.13349 -6.38618 -23.18920 +H1 -2.30749 -6.46100 -22.23952 +H2 -1.48500 -7.08911 -23.34767 +OH2 11.21473 -7.74958 -6.93743 +H1 10.58411 -7.88069 -7.68058 +H2 10.96723 -6.85852 -6.66186 +OH2 16.78832 -15.29200 -11.84842 +H1 16.82344 -16.11477 -11.32289 +H2 17.56572 -14.82830 -11.51307 +OH2 17.99434 -10.62039 -13.65032 +H1 17.75692 -11.54779 -13.86017 +H2 18.95857 -10.70993 -13.51858 +OH2 14.65807 -17.31517 -18.36209 +H1 14.26931 -16.49039 -18.01218 +H2 14.02355 -17.50634 -19.07241 +OH2 15.09258 -15.01206 -15.61977 +H1 15.41763 -15.90214 -15.34973 +H2 15.91672 -14.52121 -15.72936 +OH2 23.00632 -12.01541 -12.91823 +H1 23.65334 -12.75558 -13.00072 +H2 23.58107 -11.25080 -13.14616 +OH2 19.28002 -19.82981 -15.43472 +H1 19.48789 -18.97278 -15.86139 +H2 18.85264 -20.28992 -16.18402 +OH2 15.96957 -17.47366 -14.81040 +H1 16.59444 -17.92876 -14.21286 +H2 16.23925 -17.85472 -15.67233 +OH2 20.84319 -16.06991 -15.30536 +H1 21.63061 -16.62380 -15.11394 +H2 20.36203 -16.66783 -15.91946 +OH2 18.22879 -20.92494 -11.34562 +H1 17.98577 -20.34580 -12.09282 +H2 17.47169 -20.74661 -10.74648 +OH2 20.92768 -13.16719 -11.46493 +H1 20.35914 -12.46786 -11.06786 +H2 21.64148 -12.63047 -11.86832 +OH2 17.72395 -19.10978 -13.38039 +H1 18.34770 -18.52592 -12.89360 +H2 18.32824 -19.44887 -14.08457 +OH2 19.36521 -11.15368 -10.32130 +H1 19.34974 -10.18303 -10.45151 +H2 18.42958 -11.28262 -10.05112 +OH2 15.04983 -11.47034 -19.65216 +H1 14.92494 -11.00402 -20.49998 +H2 15.34625 -10.73484 -19.07294 +OH2 21.68153 -23.41217 -14.55959 +H1 22.26470 -23.89259 -13.95945 +H2 21.00418 -23.05599 -13.95581 +OH2 19.40428 -14.01395 -16.53533 +H1 19.15179 -14.37350 -17.41157 +H2 19.97170 -14.72840 -16.17821 +OH2 20.76159 -10.52163 -13.95815 +H1 20.92641 -10.56484 -14.91247 +H2 21.45089 -11.11314 -13.59406 +OH2 19.66965 -15.12843 -12.95424 +H1 20.20316 -15.32485 -13.75419 +H2 20.20175 -14.44043 -12.50018 +OH2 20.93376 -10.96221 -8.05219 +H1 20.33314 -10.33428 -7.60025 +H2 20.37406 -11.21916 -8.81392 +OH2 17.73167 -14.83550 -8.78773 +H1 17.79154 -14.06096 -8.19079 +H2 16.76205 -14.86313 -8.93117 +OH2 19.01023 -8.95247 -7.50142 +H1 18.97064 -8.73419 -8.45461 +H2 18.05783 -9.05667 -7.27665 +OH2 18.57643 -14.91108 -19.10476 +H1 18.00295 -14.26023 -19.56254 +H2 18.06557 -15.72396 -19.19849 +OH2 14.49303 -12.48185 -10.05549 +H1 13.97705 -12.40781 -10.88544 +H2 14.65954 -13.44395 -9.98911 +OH2 14.38488 -9.65945 -13.46100 +H1 15.31451 -9.81594 -13.23959 +H2 14.13758 -8.99924 -12.79374 +OH2 22.92325 -9.18245 -8.75978 +H1 23.24211 -9.07682 -7.86084 +H2 22.27785 -9.91127 -8.64286 +OH2 24.37942 -5.48335 -18.77609 +H1 23.84147 -5.80760 -19.50523 +H2 24.51227 -4.54207 -19.00019 +OH2 17.55496 -7.09523 -16.96998 +H1 17.71260 -7.41755 -16.05321 +H2 17.04760 -7.83216 -17.35306 +OH2 16.80687 -11.12877 -9.38199 +H1 16.97813 -11.50437 -8.49732 +H2 15.96750 -11.57246 -9.62353 +OH2 19.42337 -22.83477 -12.87327 +H1 18.64898 -22.79012 -13.47435 +H2 19.12015 -22.17186 -12.21563 +OH2 23.64572 -20.23873 -22.15176 +H1 22.95225 -20.61933 -21.58691 +H2 23.52724 -20.73889 -22.96607 +OH2 19.48559 -17.65187 -11.88067 +H1 18.81193 -17.59200 -11.17069 +H2 19.50505 -16.72679 -12.21086 +OH2 19.46738 -17.63819 -17.02904 +H1 18.50209 -17.78204 -17.13802 +H2 19.79466 -17.98514 -17.88914 +OH2 17.25074 -17.54344 -10.22872 +H1 17.27042 -17.11173 -9.36233 +H2 16.82935 -18.40409 -10.01369 +OH2 20.78176 -20.04343 -23.53444 +H1 20.33001 -20.24121 -22.69256 +H2 20.02237 -19.94178 -24.14279 +OH2 13.88094 -20.65506 -16.26506 +H1 14.39493 -20.52225 -15.43966 +H2 14.57092 -20.68778 -16.93471 +OH2 14.60289 -19.64217 -20.91261 +H1 15.36482 -19.24737 -21.38875 +H2 14.08702 -18.83719 -20.71439 +OH2 21.87794 -20.30762 -16.17235 +H1 21.03966 -20.33021 -15.66902 +H2 22.44394 -19.80459 -15.56271 +OH2 16.88736 -18.44124 -17.26148 +H1 16.08118 -18.16801 -17.76089 +H2 17.14805 -19.27853 -17.69431 +OH2 20.29745 -18.61977 -19.40858 +H1 21.26886 -18.53062 -19.36311 +H2 20.05367 -18.04013 -20.16706 +OH2 19.44187 -17.33952 -21.63708 +H1 18.73548 -17.63249 -22.22696 +H2 20.10958 -16.98280 -22.25906 +OH2 17.48130 -12.69191 -6.97009 +H1 18.05388 -12.83024 -6.18651 +H2 16.62566 -12.61934 -6.50170 +OH2 22.96277 -17.82283 -14.80121 +H1 23.85251 -17.77150 -15.17852 +H2 23.18378 -17.80739 -13.84862 +OH2 18.17439 -20.88380 -17.75694 +H1 17.57794 -21.61669 -17.49002 +H2 18.88888 -21.36574 -18.19494 +OH2 21.91086 -19.04610 -11.69281 +H1 21.16501 -18.43267 -11.83825 +H2 22.57579 -18.49411 -11.24433 +OH2 22.16565 -12.16445 -20.18552 +H1 21.66057 -12.93614 -20.51033 +H2 21.98950 -12.22349 -19.21931 +OH2 17.81476 -13.31152 -14.35693 +H1 18.39922 -13.45734 -15.12872 +H2 18.12353 -14.00317 -13.74881 +OH2 14.98122 -15.07530 -9.00828 +H1 14.95107 -15.39644 -8.08223 +H2 14.22619 -15.55449 -9.39091 +OH2 21.76410 -15.33814 -6.86180 +H1 20.95788 -15.66401 -7.30550 +H2 22.43560 -15.63920 -7.48349 +OH2 20.25424 -9.82279 -16.87202 +H1 20.44296 -8.93559 -17.22921 +H2 19.29003 -9.83283 -16.87427 +OH2 16.04935 -15.26460 -22.01842 +H1 16.46223 -14.51999 -21.53854 +H2 15.10152 -15.12163 -21.81515 +OH2 21.28738 -12.25408 -17.61973 +H1 21.03030 -11.35912 -17.32332 +H2 20.65902 -12.81181 -17.12354 +OH2 21.93801 -8.10916 -11.05866 +H1 22.61227 -7.47388 -11.39488 +H2 22.40253 -8.47532 -10.27408 +OH2 20.12363 -7.03670 -17.92078 +H1 19.19563 -6.94944 -17.61864 +H2 20.51602 -6.22911 -17.51742 +OH2 16.17476 -20.08546 -9.72745 +H1 15.23242 -19.93617 -9.94245 +H2 16.10791 -20.88331 -9.17898 +OH2 16.05642 -8.53596 -11.22911 +H1 16.37001 -9.34695 -10.79254 +H2 16.17901 -7.88345 -10.52647 +OH2 22.30797 -9.72875 -23.11849 +H1 21.62373 -9.80729 -23.79789 +H2 21.81759 -10.14040 -22.38123 +OH2 20.44486 -10.36204 -21.12918 +H1 21.04779 -11.02307 -20.70978 +H2 20.72589 -9.53196 -20.69313 +OH2 17.02205 -13.12100 -20.57330 +H1 16.27590 -12.69414 -20.10025 +H2 17.43463 -12.33201 -20.97823 +OH2 23.71987 -8.46987 -20.66303 +H1 22.78128 -8.26013 -20.47838 +H2 23.62613 -9.09508 -21.39995 +OH2 22.89694 -19.08181 -18.39804 +H1 23.79313 -19.24965 -18.03480 +H2 22.38285 -19.37622 -17.61644 +OH2 23.34505 -17.80199 -9.39847 +H1 22.69608 -18.09645 -8.75754 +H2 24.11616 -18.33318 -9.12522 +OH2 21.10094 -7.80814 -20.36734 +H1 21.04868 -6.99374 -20.90115 +H2 20.73099 -7.51114 -19.50455 +OH2 19.67821 -20.75807 -21.08514 +H1 19.66789 -20.04646 -20.41406 +H2 20.46383 -21.26042 -20.79780 +OH2 17.97682 -10.96534 -22.10637 +H1 18.75947 -10.54238 -21.68423 +H2 18.44903 -11.56688 -22.71201 +OH2 16.14232 -17.93924 -22.55024 +H1 16.22078 -16.99317 -22.29179 +H2 15.61475 -17.85085 -23.35946 +OH2 16.99485 -22.94610 -14.15617 +H1 16.84004 -22.97777 -15.12288 +H2 16.87132 -23.86911 -13.88872 +OH2 15.74691 -9.13982 -18.24008 +H1 15.10284 -8.90830 -17.55458 +H2 15.58320 -8.45519 -18.93268 +OH2 15.32631 -6.20349 -6.44946 +H1 15.98889 -6.51057 -5.78935 +H2 14.96342 -7.05102 -6.75266 +OH2 19.58246 -7.68508 -5.13601 +H1 20.28740 -8.24004 -4.77751 +H2 19.42219 -8.13081 -5.99530 +OH2 -23.57225 -8.04269 -23.68445 +H1 -24.34512 -8.61745 -23.54121 +H2 -22.88864 -8.60376 -23.23650 +OH2 15.00998 -12.59844 -5.74347 +H1 15.01257 -13.56599 -5.83128 +H2 14.27779 -12.33425 -6.33988 +OH2 19.63381 -12.85568 -23.35530 +H1 19.89399 -13.09945 -22.44455 +H2 20.04284 -13.59298 -23.84259 +OH2 22.45051 -12.50621 -6.38338 +H1 21.95733 -12.00401 -7.06923 +H2 22.03889 -13.38761 -6.46339 +OH2 15.91077 -15.50895 -6.31383 +H1 16.85993 -15.59891 -6.44150 +H2 15.86134 -15.51072 -5.33401 +OH2 20.50501 -14.21523 -21.13341 +H1 19.97981 -14.61785 -20.41383 +H2 20.81795 -15.00064 -21.62728 +OH2 20.00481 -16.37294 -8.77786 +H1 19.24765 -15.75204 -8.86874 +H2 20.71149 -15.90734 -9.28275 +OH2 21.40461 -16.09913 -23.07483 +H1 21.21368 -15.87678 -24.00803 +H2 22.16768 -16.68958 -23.23697 +OH2 20.34765 -18.89559 -7.85647 +H1 20.38890 -19.54868 -8.58686 +H2 20.18013 -18.04946 -8.33061 +OH2 20.59867 -20.65448 -10.00040 +H1 21.14544 -20.17215 -10.66505 +H2 19.74071 -20.70696 -10.47329 +OH2 22.06869 -15.20257 -10.01755 +H1 22.54497 -15.76397 -10.64206 +H2 21.75584 -14.45613 -10.56855 +OH2 18.72172 -18.39020 -5.68107 +H1 17.90809 -18.89464 -5.88084 +H2 19.23422 -18.49658 -6.50783 +OH2 21.44374 -23.24015 -10.12472 +H1 21.31765 -22.29043 -9.90881 +H2 20.59596 -23.42237 -10.55046 +OH2 22.64728 -18.99666 -6.37536 +H1 22.39104 -19.16551 -5.45624 +H2 21.76469 -19.00140 -6.79810 +OH2 16.68090 -20.22679 -6.11317 +H1 16.79988 -21.04914 -6.62939 +H2 16.79922 -20.57058 -5.19983 +OH2 22.22986 -22.22176 -5.29783 +H1 22.00596 -22.55373 -6.16950 +H2 21.53212 -21.54234 -5.15306 +OH2 21.82930 -5.33235 -21.72758 +H1 22.76519 -5.47825 -21.92123 +H2 21.83355 -4.44662 -21.33582 +OH2 15.23941 -10.61572 -22.34001 +H1 16.21389 -10.54307 -22.23870 +H2 15.17120 -11.41457 -22.87530 +OH2 14.08530 -5.62089 -17.20431 +H1 13.45575 -5.98242 -17.86948 +H2 14.23838 -6.42014 -16.65461 +OH2 14.62513 -7.76840 -15.58141 +H1 14.23591 -8.49774 -15.06123 +H2 15.08785 -7.29542 -14.86523 +OH2 14.53122 -14.33295 -13.02013 +H1 14.64432 -14.54340 -13.96967 +H2 15.42003 -14.57825 -12.66860 +OH2 14.29704 -19.16202 -6.99855 +H1 15.19552 -19.38750 -6.67592 +H2 13.85028 -20.02240 -6.86528 +OH2 15.45885 -20.62210 -14.02406 +H1 15.93372 -21.47197 -13.92691 +H2 16.13530 -20.00026 -13.70051 +OH2 13.63410 -17.82223 -13.25805 +H1 14.37562 -17.74440 -13.88962 +H2 13.90174 -17.21112 -12.56172 +OH2 14.19220 -21.70085 -19.12608 +H1 13.23509 -21.56691 -18.97238 +H2 14.40482 -20.89421 -19.63817 +OH2 14.48269 -22.50524 -10.60045 +H1 13.72909 -22.71818 -10.03342 +H2 14.05841 -21.97476 -11.29857 +OH2 16.40128 -9.18840 -6.60203 +H1 15.45798 -9.19715 -6.84764 +H2 16.40420 -9.66966 -5.76285 +OH2 19.35251 -8.38731 -10.22363 +H1 19.13456 -7.45911 -10.44719 +H2 20.29015 -8.37977 -10.51372 +OH2 16.54855 -5.43409 -10.18622 +H1 15.78722 -4.94500 -10.57188 +H2 16.55015 -5.06485 -9.29489 +OH2 19.17582 -5.73264 -10.92303 +H1 18.22720 -5.60808 -10.69731 +H2 19.23471 -5.21567 -11.75220 +OH2 23.49328 -6.19517 -12.19279 +H1 23.13706 -5.73147 -12.96680 +H2 23.90707 -5.46446 -11.69459 +OH2 16.11741 -6.74108 -13.38146 +H1 16.06277 -7.29909 -12.57531 +H2 16.94034 -7.11775 -13.76558 +OH2 18.22069 -8.02854 -14.46612 +H1 18.07148 -8.96156 -14.18078 +H2 19.11400 -7.87280 -14.08517 +OH2 20.77066 -7.80596 -13.48447 +H1 20.87173 -8.75121 -13.71877 +H2 21.16760 -7.83450 -12.58532 +OH2 16.74412 -23.04471 -16.92205 +H1 16.14595 -23.41580 -17.58250 +H2 17.47380 -23.71022 -16.87748 +OH2 15.81001 -23.27227 -20.68972 +H1 16.22083 -22.53646 -21.19195 +H2 15.20812 -22.77437 -20.09506 +OH2 21.63503 -22.85445 -17.44265 +H1 21.95861 -22.06573 -16.98367 +H2 21.49466 -23.43230 -16.67060 +OH2 15.47614 -7.22862 -20.19970 +H1 14.72704 -7.28290 -20.82214 +H2 15.54479 -6.26069 -20.11837 +OH2 17.21175 -21.39458 -22.20191 +H1 17.44343 -21.97474 -22.95338 +H2 18.09172 -21.13782 -21.85331 +OH2 22.16743 -21.42025 -19.76144 +H1 21.90469 -22.02806 -19.02916 +H2 22.35052 -20.59168 -19.27701 +OH2 16.84351 -22.74063 -7.36599 +H1 16.11532 -23.34218 -7.14122 +H2 17.50956 -23.03448 -6.70805 +OH2 18.59042 -23.58020 -5.38154 +H1 19.53754 -23.58844 -5.19301 +H2 18.32710 -24.47004 -5.10649 +OH2 16.78973 -6.39191 -23.15420 +H1 16.58741 -6.53166 -22.21705 +H2 17.40558 -7.11393 -23.35404 +OH2 -11.83902 4.90303 -17.10972 +H1 -12.02876 5.85915 -17.23306 +H2 -12.52605 4.52448 -17.68500 +OH2 -13.05198 4.09620 -13.25886 +H1 -12.86682 3.70051 -12.38411 +H2 -13.51506 3.36261 -13.70057 +OH2 -21.00572 3.50548 -11.89369 +H1 -20.86097 2.73877 -11.30693 +H2 -20.10615 3.85653 -11.96861 +OH2 -9.28399 7.15362 -14.98526 +H1 -9.76018 6.45382 -14.51267 +H2 -9.04743 7.76606 -14.26351 +OH2 -19.64389 8.18768 -13.63507 +H1 -19.88740 7.27363 -13.89006 +H2 -18.69215 8.07923 -13.45534 +OH2 -23.06301 1.81438 -17.82532 +H1 -23.04243 2.64145 -17.30270 +H2 -23.91579 1.86325 -18.26012 +OH2 -22.53330 3.67292 -15.74047 +H1 -22.12519 2.85459 -15.38676 +H2 -21.78323 4.27651 -15.81370 +OH2 -12.02069 12.12378 -14.61563 +H1 -11.66289 11.46727 -15.24476 +H2 -12.46195 11.55821 -13.97062 +OH2 -14.74322 6.54972 -12.92896 +H1 -14.30475 5.80266 -13.37488 +H2 -13.99806 6.83476 -12.35831 +OH2 -5.95383 -2.09438 -12.18425 +H1 -5.84533 -1.43454 -11.46221 +H2 -5.42576 -1.69597 -12.89540 +OH2 -11.50073 0.84739 -12.89321 +H1 -11.27334 -0.09765 -12.79912 +H2 -11.65729 0.90627 -13.85655 +OH2 -18.09081 -1.05078 -15.51558 +H1 -18.03316 -0.19658 -15.99330 +H2 -18.61623 -1.57756 -16.15138 +OH2 -10.38190 -0.79523 -17.27619 +H1 -9.88509 -1.10050 -16.47893 +H2 -9.65884 -0.40246 -17.79880 +OH2 -21.72194 1.20623 -14.86264 +H1 -21.01786 0.71455 -14.39654 +H2 -21.56433 0.89740 -15.77803 +OH2 -16.81032 2.83856 -15.16494 +H1 -15.95033 2.43280 -14.92119 +H2 -17.17330 2.17745 -15.79446 +OH2 -5.85128 -0.49722 -9.96496 +H1 -6.50247 0.22311 -10.11552 +H2 -5.34438 -0.16944 -9.21498 +OH2 -19.43031 -2.06101 -11.40796 +H1 -19.71638 -1.44590 -12.10784 +H2 -20.15565 -1.96013 -10.75129 +OH2 -12.41590 7.37358 -18.10859 +H1 -12.45066 7.55128 -19.06123 +H2 -12.84427 8.18382 -17.74985 +OH2 -16.85810 5.66586 -11.44125 +H1 -17.36860 6.43174 -11.09674 +H2 -16.11895 6.11202 -11.90915 +OH2 -9.08524 -1.35244 -14.97007 +H1 -9.38227 -1.98884 -14.31260 +H2 -8.57500 -0.72584 -14.40782 +OH2 -19.80088 -0.31038 -13.53180 +H1 -19.21067 0.29593 -13.03013 +H2 -19.15344 -0.66155 -14.18748 +OH2 -18.38633 7.74081 -10.34062 +H1 -18.38039 8.71443 -10.46725 +H2 -19.32531 7.62417 -10.08190 +OH2 -22.26518 7.22139 -19.42701 +H1 -22.73705 7.48011 -20.24147 +H2 -22.18143 8.06254 -18.95054 +OH2 -8.86198 9.09180 -12.90381 +H1 -9.83521 9.12522 -12.74840 +H2 -8.67206 10.03062 -13.10436 +OH2 -8.56690 -3.00225 -11.32115 +H1 -9.25739 -2.45537 -11.72189 +H2 -7.75368 -2.67701 -11.75828 +OH2 -15.93463 -4.78838 -14.29020 +H1 -16.08184 -5.71499 -14.03977 +H2 -16.68688 -4.36334 -13.82276 +OH2 -10.79187 10.71668 -16.70456 +H1 -10.33642 9.86518 -16.91108 +H2 -10.00729 11.31614 -16.68919 +OH2 -9.49123 8.45037 -17.44254 +H1 -9.83850 7.75973 -18.01951 +H2 -9.33810 7.95262 -16.60940 +OH2 -7.76727 7.04552 -9.30917 +H1 -7.84594 6.47048 -10.09739 +H2 -7.65326 7.93082 -9.71487 +OH2 -13.30987 4.01769 -19.27702 +H1 -13.95720 4.71646 -19.50704 +H2 -12.67336 4.09830 -20.00638 +OH2 -13.35536 2.58011 -22.36698 +H1 -12.60913 2.82155 -21.78736 +H2 -12.90975 2.33176 -23.18146 +OH2 -6.10292 3.55901 -11.27823 +H1 -6.83231 4.22082 -11.30643 +H2 -5.56456 3.87118 -12.04073 +OH2 -9.74141 4.25822 -18.67557 +H1 -10.42923 4.50243 -18.00967 +H2 -9.12499 3.75094 -18.10647 +OH2 -10.14467 2.25455 -9.30918 +H1 -10.12633 2.95225 -8.61339 +H2 -10.80961 2.62931 -9.92270 +OH2 -18.23334 4.80487 -16.51433 +H1 -18.47920 4.41369 -17.38067 +H2 -17.67552 4.10113 -16.12513 +OH2 -16.78958 8.33510 -13.90575 +H1 -16.71094 8.28326 -14.87316 +H2 -16.06293 7.75246 -13.60529 +OH2 -18.15367 3.74617 -12.91682 +H1 -17.58025 3.51534 -13.68340 +H2 -17.59299 4.39695 -12.43453 +OH2 -11.47214 9.20925 -12.23113 +H1 -11.66335 9.90375 -11.57333 +H2 -11.89494 8.41796 -11.84079 +OH2 -16.74611 8.07746 -8.16884 +H1 -17.35800 8.73423 -7.76385 +H2 -17.28457 7.81179 -8.94436 +OH2 -11.06678 3.51810 -20.95817 +H1 -10.55224 3.87088 -20.19379 +H2 -10.57411 3.92500 -21.70855 +OH2 -19.99630 3.90605 -8.70543 +H1 -19.91643 4.73604 -8.19096 +H2 -20.90749 3.99702 -9.03793 +OH2 -13.26801 9.87483 -17.34885 +H1 -12.37409 10.17661 -17.09475 +H2 -13.62943 10.66129 -17.77813 +OH2 -18.67057 9.84973 -7.47698 +H1 -18.79299 10.16612 -8.39171 +H2 -19.59648 9.63082 -7.20862 +OH2 -7.21894 -4.95668 -21.00582 +H1 -8.12639 -4.69498 -20.75175 +H2 -6.86703 -4.12224 -21.37437 +OH2 -19.04363 3.86743 -19.02538 +H1 -19.52904 4.58025 -19.50526 +H2 -19.66328 3.13805 -19.10016 +OH2 -6.04944 9.64378 -22.62418 +H1 -5.76658 10.56855 -22.47126 +H2 -5.20621 9.16228 -22.52774 +OH2 -23.03437 6.19189 -10.04850 +H1 -23.49641 6.09997 -10.89006 +H2 -23.03634 5.27448 -9.71058 +OH2 -23.29541 8.91761 -13.25281 +H1 -22.36376 8.72575 -13.41872 +H2 -23.22572 9.51580 -12.49025 +OH2 -5.19803 10.20153 -7.37923 +H1 -5.19427 9.22788 -7.40225 +H2 -6.12697 10.36160 -7.09010 +OH2 -14.34903 9.23557 -8.77620 +H1 -14.37837 10.09061 -8.29269 +H2 -15.21895 8.85478 -8.52011 +OH2 -13.50555 12.84197 -18.87156 +H1 -13.73859 12.98289 -19.80595 +H2 -13.76787 13.68970 -18.46438 +OH2 -20.09792 11.74052 -16.93622 +H1 -19.94291 11.42378 -16.02042 +H2 -20.69519 11.03916 -17.27186 +OH2 -10.91420 12.36500 -21.93986 +H1 -10.31913 11.77008 -22.44559 +H2 -10.67140 12.14667 -21.02012 +OH2 -10.86799 12.21337 -19.17974 +H1 -11.82005 12.34320 -18.97758 +H2 -10.59371 11.67127 -18.42179 +OH2 -7.74765 1.44415 -7.79373 +H1 -8.67173 1.60710 -8.01016 +H2 -7.72773 0.47598 -7.69788 +OH2 -20.95661 7.79801 -9.34841 +H1 -20.75503 7.37873 -8.49263 +H2 -21.75758 7.29280 -9.61974 +OH2 -18.31140 -3.97554 -13.07267 +H1 -19.13235 -4.02654 -13.60958 +H2 -18.57208 -3.27583 -12.44047 +OH2 -10.47113 -0.45219 -9.05152 +H1 -11.12331 -0.47194 -8.32511 +H2 -10.42293 0.50744 -9.25309 +OH2 -9.54648 4.29480 -23.11097 +H1 -9.51054 3.69210 -23.87577 +H2 -8.63329 4.63853 -23.10481 +OH2 -13.70403 -1.56072 -22.48222 +H1 -14.31493 -1.74165 -21.74794 +H2 -14.22653 -1.87370 -23.23439 +OH2 -18.16755 1.17444 -11.91880 +H1 -18.84139 1.20744 -11.20825 +H2 -18.14703 2.11048 -12.21175 +OH2 -18.13450 1.24359 -16.97084 +H1 -19.10573 1.13471 -17.09435 +H2 -17.83788 0.95005 -17.85993 +OH2 -12.75209 1.53909 -18.18044 +H1 -12.98160 2.42022 -18.55029 +H2 -12.05152 1.24501 -18.79610 +OH2 -13.70915 1.62488 -7.22175 +H1 -13.54100 0.80431 -6.73384 +H2 -12.90141 2.12986 -7.08129 +OH2 -11.76044 1.00560 -15.61243 +H1 -12.21593 1.49397 -16.32840 +H2 -11.37723 0.28459 -16.15346 +OH2 -20.37492 1.28240 -10.27368 +H1 -20.21428 1.69999 -9.41305 +H2 -20.81247 0.45012 -10.02720 +OH2 -16.70037 -1.70025 -23.48310 +H1 -17.25837 -1.65442 -22.68709 +H2 -17.32275 -1.39766 -24.17252 +OH2 -23.11308 -1.26206 -16.59816 +H1 -22.89518 -1.36496 -15.64416 +H2 -22.72900 -2.06863 -16.95511 +OH2 -22.19748 -0.58437 -20.28168 +H1 -21.48836 -0.42883 -20.92397 +H2 -22.98368 -0.58964 -20.85043 +OH2 -12.42369 2.60258 -11.05100 +H1 -12.04072 2.01053 -11.74069 +H2 -13.05330 1.98329 -10.62959 +OH2 -15.28590 -1.38424 -16.09881 +H1 -16.17473 -1.35433 -15.69247 +H2 -14.76035 -1.81881 -15.39508 +OH2 -20.67820 0.47194 -17.40678 +H1 -21.52527 0.75561 -17.81494 +H2 -20.61893 -0.46126 -17.67814 +OH2 -17.48675 0.28337 -19.41439 +H1 -16.51333 0.33570 -19.33017 +H2 -17.67469 0.80263 -20.23033 +OH2 -11.35736 -1.91834 -12.72991 +H1 -12.05474 -1.97519 -12.05980 +H2 -11.80221 -2.32271 -13.49205 +OH2 -18.22929 1.40320 -21.76568 +H1 -18.94963 1.42007 -22.40702 +H2 -17.49645 1.83350 -22.25172 +OH2 -7.95674 13.56455 -6.41916 +H1 -7.69389 14.01302 -7.24185 +H2 -7.16807 13.75872 -5.85877 +OH2 -20.26888 6.13158 -7.00802 +H1 -19.60586 6.27330 -6.30729 +H2 -21.09891 6.27033 -6.51659 +OH2 -14.49115 1.63840 -14.15579 +H1 -13.82170 1.06265 -14.54878 +H2 -14.84911 1.06991 -13.43746 +OH2 -19.65879 -2.30222 -17.51272 +H1 -20.18626 -3.10217 -17.29388 +H2 -19.11101 -2.63201 -18.23424 +OH2 -15.59297 0.24978 -12.01816 +H1 -16.49184 0.62219 -11.89725 +H2 -15.12093 0.55986 -11.21638 +OH2 -15.10534 6.04302 -19.97466 +H1 -15.83452 5.54712 -20.39875 +H2 -15.52276 6.25743 -19.10072 +OH2 -8.04285 5.45677 -11.58413 +H1 -7.50973 6.05300 -12.14795 +H2 -8.83716 5.29612 -12.13995 +OH2 -11.00282 -1.29736 -21.64461 +H1 -11.89726 -1.33634 -22.04326 +H2 -10.98479 -0.40849 -21.24112 +OH2 -13.75123 6.36994 -8.87731 +H1 -13.40867 6.11977 -8.01090 +H2 -13.96919 7.31118 -8.75943 +OH2 -10.70886 0.92136 -20.01645 +H1 -9.80372 0.81399 -19.66441 +H2 -10.69605 1.82866 -20.37898 +OH2 -19.83195 5.51260 -14.39034 +H1 -19.28687 5.40304 -15.19863 +H2 -19.42389 4.85460 -13.80593 +OH2 -13.06177 7.58648 -20.88506 +H1 -13.43192 8.48851 -20.71630 +H2 -13.80558 7.01924 -20.59039 +OH2 -22.88038 3.66793 -8.89895 +H1 -22.76195 3.46500 -7.95142 +H2 -23.53964 3.00703 -9.17203 +OH2 -15.84840 3.61194 -6.86994 +H1 -16.51802 3.17904 -7.42528 +H2 -15.07525 3.04683 -7.03572 +OH2 -11.57956 8.82699 -8.83433 +H1 -12.52967 9.00862 -8.96170 +H2 -11.45927 9.15862 -7.91802 +OH2 -6.02101 1.36389 -20.43536 +H1 -6.55691 1.21626 -21.24810 +H2 -5.77461 2.30022 -20.61617 +OH2 -5.52356 7.06384 -7.69373 +H1 -6.46655 7.07920 -7.95200 +H2 -5.10262 6.90970 -8.55892 +OH2 -7.27903 9.83620 -20.03058 +H1 -7.89320 9.15515 -19.72115 +H2 -7.09018 9.56181 -20.94454 +OH2 -10.17404 4.76624 -13.28810 +H1 -11.13866 4.65213 -13.38750 +H2 -9.84911 3.96955 -13.75299 +OH2 -17.50089 9.03868 -16.82886 +H1 -17.27360 9.92746 -17.16308 +H2 -18.46475 9.06388 -16.86374 +OH2 -21.89623 3.68561 -21.98355 +H1 -21.28806 4.22585 -21.43597 +H2 -22.59483 4.33390 -22.13652 +OH2 -16.54877 6.63742 -17.75148 +H1 -16.76650 7.51990 -17.38520 +H2 -17.13251 6.06490 -17.21746 +OH2 -15.61394 10.81925 -11.02368 +H1 -15.00387 11.55678 -11.24218 +H2 -15.04202 10.25930 -10.47270 +OH2 -17.53084 11.75993 -17.89719 +H1 -18.47355 11.84821 -17.63564 +H2 -17.15729 12.58795 -17.52212 +OH2 -12.52173 6.79508 -11.28237 +H1 -12.91465 6.59895 -10.40192 +H2 -11.78598 6.17050 -11.29829 +OH2 -9.64875 7.88227 -22.39272 +H1 -9.44731 7.45328 -21.53338 +H2 -10.58455 7.64116 -22.52983 +OH2 -9.50344 11.18500 -9.07448 +H1 -10.35096 10.84158 -9.41709 +H2 -9.38416 11.97732 -9.64147 +OH2 -5.28227 12.26051 -22.07159 +H1 -4.68219 13.01772 -21.92226 +H2 -6.13484 12.68257 -21.82974 +OH2 -21.24138 -1.60581 -9.33860 +H1 -21.86945 -1.17853 -8.71857 +H2 -21.15862 -2.47387 -8.89861 +OH2 -8.82723 6.52068 -20.03415 +H1 -9.21141 5.76032 -19.55626 +H2 -7.87555 6.35132 -19.88823 +OH2 -21.75913 10.32495 -11.21460 +H1 -21.40256 9.55490 -10.73985 +H2 -21.70291 11.01567 -10.54092 +OH2 -15.27263 8.75586 -23.12849 +H1 -15.18556 7.90276 -23.43566 +H2 -15.83765 8.60084 -22.35046 +OH2 -17.13636 8.45305 -21.06385 +H1 -16.75177 7.99455 -20.31672 +H2 -17.01999 9.40392 -20.79534 +OH2 -20.50948 5.56561 -20.57406 +H1 -21.14168 6.09916 -20.03895 +H2 -20.33296 6.21335 -21.27670 +OH2 -12.72317 -1.94620 -9.82127 +H1 -11.76537 -1.76565 -9.80053 +H2 -12.77346 -2.92120 -9.83073 +OH2 -11.73781 -2.41666 -19.11924 +H1 -11.56475 -1.98247 -19.97857 +H2 -11.29716 -1.79796 -18.49542 +OH2 -14.05020 10.10099 -20.42341 +H1 -14.98052 10.41989 -20.38702 +H2 -13.58087 10.92369 -20.58697 +OH2 -14.88203 -0.16922 -18.56304 +H1 -14.12520 0.44014 -18.41668 +H2 -15.03261 -0.49149 -17.64620 +OH2 -13.96032 0.61342 -9.83538 +H1 -14.04184 0.86743 -8.89423 +H2 -13.63805 -0.31189 -9.78283 +OH2 -14.04979 -3.41726 -17.97974 +H1 -14.18015 -2.77099 -17.26065 +H2 -13.18673 -3.10971 -18.34492 +OH2 -16.62571 11.09878 -20.39249 +H1 -16.70962 11.93905 -20.89328 +H2 -16.94838 11.36538 -19.50918 +OH2 -18.09727 -1.94049 -20.96106 +H1 -18.17382 -1.13218 -20.41546 +H2 -17.18775 -2.20594 -20.71589 +OH2 -8.07199 -1.36449 -8.26106 +H1 -8.96626 -1.15315 -8.60698 +H2 -7.58018 -1.50893 -9.08391 +OH2 -9.39509 2.33842 -14.60879 +H1 -10.25113 1.92437 -14.82137 +H2 -8.96738 1.64373 -14.06505 +OH2 -19.64442 8.18195 -22.36203 +H1 -18.79760 8.33501 -21.92686 +H2 -19.53485 7.30248 -22.78924 +OH2 -21.57354 1.09853 -22.76017 +H1 -21.53298 2.04481 -22.47392 +H2 -22.49549 0.90961 -22.57154 +OH2 -8.15401 11.81224 -12.95635 +H1 -8.27207 12.50334 -13.64573 +H2 -7.17877 11.83337 -12.83572 +OH2 -20.77725 -4.19317 -14.23911 +H1 -20.88667 -4.33993 -15.19996 +H2 -21.13055 -5.03927 -13.87760 +OH2 -21.81326 9.86162 -18.12848 +H1 -22.52649 10.24891 -17.59646 +H2 -21.78645 10.43490 -18.92372 +OH2 -22.18404 12.75677 -6.40309 +H1 -21.49210 12.59566 -5.72508 +H2 -22.90261 12.22976 -6.03327 +OH2 -18.18416 10.93663 -5.02088 +H1 -17.28699 10.63929 -4.82500 +H2 -18.31738 10.55374 -5.91358 +OH2 -13.23152 10.76613 -23.59902 +H1 -13.94614 10.10977 -23.48157 +H2 -12.45139 10.21889 -23.46674 +OH2 -11.52239 9.61461 -6.23537 +H1 -11.77023 8.78693 -5.76218 +H2 -10.76879 9.92704 -5.69295 +OH2 -9.32526 10.45320 -23.12504 +H1 -9.51434 9.53727 -22.83255 +H2 -8.37970 10.38849 -23.29989 +OH2 -22.84094 6.02568 -5.76046 +H1 -22.71167 5.09785 -6.02975 +H2 -23.77347 6.17145 -5.98523 +OH2 -18.69411 5.66342 -23.07340 +H1 -18.29068 5.12198 -22.35435 +H2 -18.21552 6.47296 -22.76767 +OH2 -16.07958 6.35356 -6.15214 +H1 -16.21636 6.82075 -7.00549 +H2 -15.86589 5.44257 -6.44861 +OH2 -12.19432 7.42734 -23.49515 +H1 -12.66090 7.46200 -22.63193 +H2 -12.77303 6.89842 -24.03966 +OH2 -10.34858 6.35586 -8.64234 +H1 -9.42687 6.66000 -8.76841 +H2 -10.83408 7.19855 -8.76342 +OH2 -22.08511 3.31470 -6.22403 +H1 -21.20214 2.98851 -6.45151 +H2 -22.00484 3.41652 -5.25223 +OH2 -17.16658 4.52365 -20.98062 +H1 -17.65416 4.09722 -20.23478 +H2 -16.80011 3.76687 -21.46704 +OH2 -17.71438 2.30927 -8.70346 +H1 -18.44023 2.96931 -8.71939 +H2 -17.09540 2.67026 -9.38171 +OH2 -16.09821 2.75603 -22.79559 +H1 -16.09298 2.87861 -23.75803 +H2 -15.12769 2.68567 -22.61134 +OH2 -12.46335 4.98393 -5.67607 +H1 -11.49348 4.92201 -5.60315 +H2 -12.74836 4.48227 -4.91244 +OH2 -6.86182 5.07379 -23.53520 +H1 -6.56010 4.87614 -24.43257 +H2 -7.02162 6.02732 -23.57491 +OH2 -17.21950 -0.17287 -7.70008 +H1 -17.11116 -0.77639 -8.46286 +H2 -17.33489 0.68903 -8.16041 +OH2 -16.99467 -1.69399 -10.12923 +H1 -16.41194 -1.32621 -10.81308 +H2 -17.84494 -1.77741 -10.60990 +OH2 -15.78171 3.46324 -10.21868 +H1 -14.84952 3.67930 -10.11458 +H2 -16.13590 4.30059 -10.58910 +OH2 -9.87814 4.06180 -7.30659 +H1 -10.17017 4.90739 -7.72535 +H2 -8.90523 4.20831 -7.27696 +OH2 -18.98789 0.74685 -5.80424 +H1 -19.72583 0.11307 -5.87118 +H2 -18.41001 0.44302 -6.53496 +OH2 -16.74851 -4.55927 -9.58747 +H1 -16.79512 -3.61727 -9.82990 +H2 -17.46282 -4.96259 -10.11606 +OH2 -12.28905 -1.16917 -7.06798 +H1 -12.68851 -1.74999 -7.74434 +H2 -11.80900 -1.79893 -6.49611 +OH2 -11.09656 -2.49332 -4.94107 +H1 -11.08351 -3.45568 -5.00823 +H2 -10.41968 -2.32950 -4.27645 +OH2 -20.99683 -1.27646 -5.85987 +H1 -20.99038 -2.07207 -6.43364 +H2 -20.84501 -1.70915 -4.99148 +OH2 -16.26034 -5.32109 -7.03959 +H1 -15.77739 -6.16094 -7.14836 +H2 -16.33318 -5.04435 -7.98513 +OH2 -15.96088 -3.43581 -5.16460 +H1 -15.83198 -4.12763 -5.85338 +H2 -16.90939 -3.28617 -5.27871 +OH2 -16.21395 13.55216 -21.70600 +H1 -15.24667 13.39399 -21.71654 +H2 -16.28523 14.39859 -21.24125 +OH2 -22.41285 7.60630 -22.31153 +H1 -21.56770 8.03570 -22.56446 +H2 -23.06554 8.12851 -22.79143 +OH2 -22.93879 11.14691 -15.62549 +H1 -23.47076 10.53746 -15.10093 +H2 -22.53851 11.68916 -14.92043 +OH2 -5.47646 12.02450 -12.37572 +H1 -5.51369 12.14462 -11.40735 +H2 -4.70401 12.56013 -12.61108 +OH2 -6.04118 11.73080 -9.61227 +H1 -6.57563 10.98774 -9.96336 +H2 -5.59489 11.27300 -8.87416 +OH2 -7.63486 7.67761 -5.03893 +H1 -8.43134 7.63246 -4.47896 +H2 -7.13090 8.39283 -4.60752 +OH2 -6.12371 5.76356 -19.56156 +H1 -5.35979 6.36662 -19.44772 +H2 -5.98660 5.13915 -18.81498 +OH2 -5.67885 3.82947 -17.63733 +H1 -6.54140 3.47987 -17.32614 +H2 -5.17612 3.93502 -16.80192 +OH2 -5.74794 6.79673 -12.50335 +H1 -5.18851 6.11891 -12.93196 +H2 -5.48615 7.61271 -12.97747 +OH2 -7.64682 9.57011 -10.41861 +H1 -8.40576 10.00150 -9.97991 +H2 -8.00463 9.37820 -11.31187 +OH2 -5.49254 3.87081 -21.42040 +H1 -6.01327 4.16065 -22.19773 +H2 -5.75956 4.55890 -20.77134 +OH2 -7.24802 1.10100 -22.85894 +H1 -6.80478 1.35280 -23.67704 +H2 -7.52941 0.17964 -23.04935 +OH2 -8.13399 2.65025 -17.06242 +H1 -8.18566 1.71242 -17.30668 +H2 -8.52405 2.64732 -16.15964 +OH2 -23.25309 4.68121 -13.06167 +H1 -23.20182 4.36105 -13.97893 +H2 -22.37191 4.42904 -12.71203 +OH2 -7.18787 4.31083 -7.06652 +H1 -6.93504 3.38062 -7.19907 +H2 -6.42963 4.82612 -7.37643 +OH2 -8.10771 -1.46087 -23.18446 +H1 -7.37639 -2.02779 -22.85060 +H2 -8.83662 -1.67440 -22.57850 +OH2 -8.18505 0.16166 -18.78787 +H1 -7.89242 -0.77895 -18.75888 +H2 -7.41437 0.57417 -19.22006 +OH2 -7.88959 0.38074 -13.29196 +H1 -6.92825 0.52737 -13.44565 +H2 -7.93687 0.62905 -12.34513 +OH2 -7.71547 1.39466 -10.75002 +H1 -8.46083 1.75211 -10.23422 +H2 -7.16715 2.19753 -10.88405 +OH2 -22.95869 -0.46559 -7.59912 +H1 -22.33663 -0.63403 -6.86429 +H2 -23.81521 -0.43909 -7.11417 +OH2 -7.57890 -2.56821 -18.70889 +H1 -7.44588 -3.00914 -17.84360 +H2 -8.26729 -3.15424 -19.09180 +OH2 -22.11809 -1.80697 -14.11314 +H1 -21.72623 -2.69874 -14.01960 +H2 -21.39449 -1.25038 -13.78052 +OH2 -23.48969 1.56331 -12.56735 +H1 -22.83492 1.24110 -13.20963 +H2 -23.09790 2.40818 -12.30769 +OH2 -6.34352 -2.71426 -6.69951 +H1 -6.94882 -2.16433 -7.24527 +H2 -6.25407 -3.48301 -7.27595 +OH2 -5.89173 -2.73565 -22.13751 +H1 -5.20604 -3.14990 -22.67755 +H2 -5.37269 -2.02116 -21.71070 +OH2 -23.14269 -2.77782 -19.05267 +H1 -23.87449 -2.25374 -18.69739 +H2 -22.56961 -2.04124 -19.37101 +OH2 -8.75333 12.38284 -16.97652 +H1 -7.97454 12.34240 -17.56658 +H2 -8.40594 12.84014 -16.19085 +OH2 -23.74936 -4.05576 -10.63117 +H1 -24.65877 -4.19284 -10.28097 +H2 -23.75947 -3.12006 -10.85812 +OH2 -21.15405 9.27438 -6.63254 +H1 -21.92656 9.23725 -7.20571 +H2 -21.54820 9.20362 -5.74274 +OH2 -18.24668 10.48405 -10.23141 +H1 -18.54567 11.37969 -10.49521 +H2 -17.29929 10.56861 -10.46767 +OH2 -14.29385 11.66650 -7.46638 +H1 -14.15140 11.38047 -6.53843 +H2 -13.45758 12.15271 -7.63310 +OH2 -11.98166 13.09843 -7.84814 +H1 -11.24914 12.56848 -8.19136 +H2 -11.57565 13.46310 -7.03006 +OH2 -6.61771 -4.55755 -8.92079 +H1 -7.46490 -4.50770 -9.39659 +H2 -6.36338 -5.48433 -9.11850 +OH2 -21.23348 13.54413 -10.12358 +H1 -22.09225 13.93045 -10.39398 +H2 -21.19675 13.81790 -9.19661 +OH2 -18.63225 13.11011 -10.96464 +H1 -19.56636 13.31321 -10.73042 +H2 -18.53825 13.59704 -11.80736 +OH2 -13.96633 12.85980 -11.86776 +H1 -14.44985 13.29471 -12.59266 +H2 -13.84259 13.59802 -11.23418 +OH2 -11.64424 11.64674 -10.87580 +H1 -12.46291 12.04752 -11.22821 +H2 -10.98811 12.33850 -11.07511 +OH2 -9.27427 13.25110 -10.89925 +H1 -9.09337 14.18985 -11.12454 +H2 -8.86393 12.79032 -11.66407 +OH2 -21.52975 12.16210 -13.42840 +H1 -21.75391 11.67899 -12.61029 +H2 -20.72437 11.67606 -13.71051 +OH2 -19.42785 10.79118 -14.43802 +H1 -19.57924 9.85512 -14.16886 +H2 -18.52886 10.94499 -14.07861 +OH2 -16.80525 11.09670 -13.49063 +H1 -16.72125 10.14623 -13.71398 +H2 -16.45263 11.07112 -12.57872 +OH2 -13.59205 -3.05640 -14.67785 +H1 -14.22213 -3.76667 -14.44248 +H2 -12.81776 -3.55362 -14.99936 +OH2 -8.46878 -4.96641 -14.60084 +H1 -7.85157 -4.40712 -15.12408 +H2 -9.32810 -4.55104 -14.79953 +OH2 -6.74899 -3.82557 -16.38546 +H1 -6.02200 -4.42801 -16.64990 +H2 -6.23319 -2.99993 -16.22826 +OH2 -21.13428 -4.58172 -16.98160 +H1 -21.98738 -4.82238 -17.37832 +H2 -20.67837 -5.45406 -17.02003 +OH2 -22.87223 -4.24429 -21.39334 +H1 -22.03905 -3.99720 -21.82758 +H2 -22.85178 -3.64817 -20.62512 +OH2 -16.40282 -4.76315 -17.03631 +H1 -15.64054 -4.25533 -17.35695 +H2 -16.24437 -4.76068 -16.06984 +OH2 -11.09183 -4.25991 -15.44244 +H1 -10.87367 -4.47631 -16.35797 +H2 -11.40156 -5.13298 -15.10042 +OH2 -9.58511 -4.22417 -19.63464 +H1 -10.40091 -3.69510 -19.56250 +H2 -9.94889 -5.12732 -19.50032 +OH2 -21.80030 11.73960 -20.30233 +H1 -22.63242 11.28049 -20.56845 +H2 -22.04279 12.67005 -20.44350 +OH2 -20.57621 -2.61831 -22.12788 +H1 -20.28130 -3.17896 -22.87008 +H2 -19.73125 -2.43366 -21.66841 +OH2 -15.44538 -2.32693 -20.18319 +H1 -15.03727 -2.90183 -19.50894 +H2 -15.28920 -1.46241 -19.74366 +OH2 -13.58007 12.79076 -21.73106 +H1 -12.61270 12.96100 -21.76361 +H2 -13.59233 12.07707 -22.41339 +OH2 -6.67335 12.22812 -18.86662 +H1 -6.85589 11.33544 -19.24602 +H2 -6.86501 12.79504 -19.64229 +OH2 -21.04940 -3.67312 -7.33691 +H1 -21.63073 -4.41872 -7.05385 +H2 -20.21021 -3.97063 -6.93646 +OH2 -18.91329 -4.58937 -5.62929 +H1 -18.17378 -5.06698 -6.04865 +H2 -19.38945 -5.33104 -5.19534 +OH2 -20.61018 12.53224 -22.79347 +H1 -21.04945 12.64478 -21.94050 +H2 -20.67350 11.57083 -22.88467 +OH2 -7.81231 10.85583 -6.88874 +H1 -8.45042 10.81144 -7.63166 +H2 -7.89285 11.80218 -6.64997 +OH2 7.00746 4.90286 -17.12360 +H1 6.83704 5.86364 -17.23333 +H2 6.31255 4.54235 -17.70196 +OH2 5.72576 4.15356 -13.28164 +H1 5.89062 3.75850 -12.39859 +H2 5.31884 3.40036 -13.73999 +OH2 -1.93015 3.72139 -11.88292 +H1 -1.87651 3.26275 -11.03688 +H2 -0.99044 3.85935 -12.09925 +OH2 9.56010 7.14826 -14.97157 +H1 9.13736 6.42523 -14.47830 +H2 9.80005 7.76623 -14.25655 +OH2 -0.76927 8.20995 -13.62525 +H1 -1.02073 7.30012 -13.88617 +H2 0.19565 8.10565 -13.51060 +OH2 -4.17671 1.53591 -18.33541 +H1 -4.57311 2.36535 -18.00684 +H2 -4.80072 1.33166 -19.05133 +OH2 -3.75558 3.82775 -15.62406 +H1 -3.42256 2.93348 -15.38324 +H2 -2.93685 4.32135 -15.76183 +OH2 6.74058 12.18226 -14.67947 +H1 7.12826 11.50430 -15.26385 +H2 6.36153 11.64845 -13.97087 +OH2 4.11386 6.52147 -12.90923 +H1 4.57388 5.76475 -13.32370 +H2 4.85276 6.83008 -12.34164 +OH2 12.93076 -1.94487 -12.10260 +H1 13.12275 -1.30666 -11.38598 +H2 13.39851 -1.53906 -12.85121 +OH2 7.29519 0.90046 -12.90926 +H1 7.56085 -0.02575 -12.76489 +H2 7.16105 0.90962 -13.87610 +OH2 0.71767 -1.05763 -15.47856 +H1 0.80111 -0.21292 -15.96746 +H2 0.22835 -1.59415 -16.13455 +OH2 8.48692 -0.81989 -17.24297 +H1 8.97289 -1.14954 -16.45002 +H2 9.21555 -0.42357 -17.75565 +OH2 -2.86747 1.35288 -14.82792 +H1 -2.21350 0.90831 -14.25505 +H2 -2.60087 0.99765 -15.70219 +OH2 2.03617 2.82194 -15.15161 +H1 2.90335 2.42325 -14.91922 +H2 1.67328 2.16034 -15.77911 +OH2 13.40092 -0.37707 -9.83962 +H1 12.68041 0.23023 -10.11969 +H2 13.18677 -0.45400 -8.90031 +OH2 -0.60375 -2.12924 -11.46722 +H1 -0.87633 -1.44242 -12.10830 +H2 -1.39006 -2.21014 -10.91280 +OH2 6.50590 7.40561 -18.09868 +H1 6.43540 7.52376 -19.06385 +H2 6.04809 8.21405 -17.77901 +OH2 2.01101 5.61973 -11.42347 +H1 1.51177 6.39636 -11.09349 +H2 2.76244 6.04850 -11.89195 +OH2 9.68958 -1.39369 -14.86241 +H1 9.06204 -1.66132 -14.16865 +H2 10.28024 -0.79465 -14.35471 +OH2 -1.00425 -0.24194 -13.45980 +H1 -0.43813 0.34181 -12.90028 +H2 -0.33333 -0.55513 -14.10963 +OH2 0.44341 7.70512 -10.27286 +H1 0.47163 8.67045 -10.46263 +H2 -0.48860 7.62581 -9.98347 +OH2 -3.82100 7.37169 -19.65986 +H1 -3.94630 7.82847 -20.51296 +H2 -3.52272 8.11570 -19.09059 +OH2 10.01034 9.12690 -12.91301 +H1 9.03894 9.14384 -12.74409 +H2 10.18774 10.06900 -13.10595 +OH2 10.37321 -2.93573 -11.35293 +H1 9.69543 -2.43560 -11.83055 +H2 11.19926 -2.64043 -11.79203 +OH2 3.02018 -5.02065 -14.03330 +H1 2.70742 -5.94503 -13.98961 +H2 2.24067 -4.55199 -13.66311 +OH2 8.07675 10.70888 -16.69520 +H1 8.52812 9.85578 -16.90004 +H2 8.86907 11.29515 -16.63906 +OH2 9.37935 8.42443 -17.44469 +H1 8.88867 7.76671 -17.95391 +H2 9.53239 7.94218 -16.60259 +OH2 11.10346 7.11540 -9.29226 +H1 11.05311 6.46401 -10.02081 +H2 11.23214 7.96088 -9.76614 +OH2 5.53047 4.03700 -19.28797 +H1 4.88136 4.72255 -19.55149 +H2 6.18786 4.10936 -20.00199 +OH2 5.47663 2.57680 -22.37810 +H1 6.20499 2.81238 -21.77658 +H2 5.94481 2.37853 -23.19505 +OH2 12.90116 3.55320 -11.03086 +H1 12.14759 4.18485 -11.04716 +H2 13.41854 3.87957 -11.79681 +OH2 9.11779 4.24766 -18.66897 +H1 8.43164 4.49643 -18.00308 +H2 9.73599 3.74490 -18.09821 +OH2 8.86410 2.18175 -9.43829 +H1 8.88076 2.75810 -8.64053 +H2 8.19555 2.64051 -9.96922 +OH2 0.61704 4.78237 -16.52955 +H1 0.38785 4.39345 -17.39961 +H2 1.18021 4.08590 -16.13226 +OH2 2.04468 8.27388 -13.89961 +H1 2.18097 8.26313 -14.86087 +H2 2.78088 7.71004 -13.58149 +OH2 0.67659 3.75695 -12.91151 +H1 1.24614 3.50044 -13.67315 +H2 1.25466 4.40388 -12.44062 +OH2 7.39896 9.19543 -12.21741 +H1 7.22599 9.90793 -11.57370 +H2 6.96789 8.42138 -11.80399 +OH2 2.23768 8.11336 -8.25674 +H1 1.67283 8.76995 -7.83743 +H2 1.69625 7.84032 -9.02847 +OH2 7.76912 3.50446 -20.93355 +H1 8.29141 3.85779 -20.17623 +H2 8.25620 3.91129 -21.68948 +OH2 -1.23782 4.12886 -8.90439 +H1 -1.16374 5.05529 -8.64332 +H2 -2.18952 4.05903 -9.10719 +OH2 5.59592 9.90684 -17.40834 +H1 6.48604 10.17854 -17.10355 +H2 5.23506 10.74344 -17.72755 +OH2 11.62032 -4.95785 -21.01258 +H1 10.71378 -4.71106 -20.73844 +H2 11.95392 -4.11073 -21.36674 +OH2 -0.24867 3.94384 -19.10001 +H1 -0.80337 4.61756 -19.54922 +H2 -0.78851 3.15077 -19.19426 +OH2 12.82469 9.65728 -22.70770 +H1 13.08093 10.57879 -22.50481 +H2 13.66122 9.18044 -22.54913 +OH2 -4.34087 6.52396 -10.12065 +H1 -4.90385 6.67136 -10.91182 +H2 -4.20330 5.56108 -10.14565 +OH2 -4.49523 9.19247 -13.43119 +H1 -3.55445 9.07209 -13.24172 +H2 -4.73446 9.89113 -12.79888 +OH2 13.73005 9.89451 -7.26571 +H1 13.56145 8.93109 -7.32740 +H2 12.82025 10.19671 -7.03710 +OH2 4.57357 9.33861 -8.82262 +H1 4.50910 10.12852 -8.24260 +H2 3.73862 8.87315 -8.59819 +OH2 5.31692 12.73098 -18.94552 +H1 5.10416 12.91057 -19.87733 +H2 5.09951 13.58674 -18.52218 +OH2 -1.31844 11.76658 -16.95120 +H1 -1.14652 11.43305 -16.04205 +H2 -1.81501 11.02982 -17.34451 +OH2 7.90156 12.33524 -21.90269 +H1 8.51343 11.76145 -22.41517 +H2 8.17798 12.14666 -20.98718 +OH2 8.00331 12.24500 -19.12564 +H1 7.03761 12.32115 -18.97861 +H2 8.26279 11.70006 -18.36160 +OH2 -2.09287 7.77231 -9.14525 +H1 -2.10466 7.32618 -8.27813 +H2 -2.92215 7.42800 -9.54367 +OH2 0.56412 -3.98558 -13.10406 +H1 -0.23173 -4.02207 -13.67484 +H2 0.30045 -3.25628 -12.50554 +OH2 5.17302 -4.16141 -9.71044 +H1 5.23287 -4.40601 -8.76884 +H2 4.19583 -4.20138 -9.78250 +OH2 8.42104 -0.46786 -8.94749 +H1 7.74984 -0.45115 -8.23245 +H2 8.55617 0.48969 -9.11754 +OH2 9.30696 4.24719 -23.07770 +H1 9.35872 3.69323 -23.87631 +H2 10.19862 4.63685 -23.06065 +OH2 5.17833 -1.51352 -22.48322 +H1 4.51052 -1.75117 -21.81964 +H2 4.81396 -1.93404 -23.28433 +OH2 0.60785 1.20131 -11.83751 +H1 0.59535 1.35906 -10.85882 +H2 0.56933 2.12113 -12.16512 +OH2 0.66910 1.22826 -16.95167 +H1 -0.29766 1.09345 -17.05875 +H2 0.97122 0.95098 -17.84631 +OH2 6.09602 1.54027 -18.20678 +H1 5.87067 2.42360 -18.57372 +H2 6.79866 1.24577 -18.82054 +OH2 5.22436 1.90674 -7.07661 +H1 4.89729 1.12238 -6.59738 +H2 6.05280 2.11328 -6.61844 +OH2 7.01825 0.97513 -15.63129 +H1 6.61417 1.46176 -16.38013 +H2 7.44612 0.25877 -16.14441 +OH2 2.14276 -1.82289 -23.49897 +H1 1.58397 -1.69408 -22.71448 +H2 1.56170 -1.49638 -24.21482 +OH2 -5.01347 -1.77092 -16.29496 +H1 -4.44948 -1.64981 -15.50437 +H2 -4.37324 -1.92557 -17.00095 +OH2 -4.31222 -0.75973 -20.98235 +H1 -3.54760 -0.33298 -21.42648 +H2 -4.84727 0.02979 -20.76902 +OH2 6.17974 2.60053 -11.10737 +H1 6.65671 2.00196 -11.72692 +H2 5.66911 1.94476 -10.59309 +OH2 3.56279 -1.40631 -16.12657 +H1 2.68359 -1.36716 -15.70534 +H2 4.10632 -1.81582 -15.42186 +OH2 -1.91167 0.39231 -17.25557 +H1 -2.71231 0.65984 -17.76480 +H2 -1.71958 -0.50338 -17.59589 +OH2 1.35413 0.29736 -19.39170 +H1 2.32949 0.31335 -19.28983 +H2 1.20490 0.82001 -20.21312 +OH2 7.69377 -1.87545 -12.91412 +H1 7.26694 -1.89802 -12.02388 +H2 6.97364 -2.23353 -13.45802 +OH2 0.65841 1.41876 -21.75188 +H1 -0.07878 1.36368 -22.37173 +H2 1.36695 1.84070 -22.28202 +OH2 10.67740 13.49778 -6.57933 +H1 10.97518 13.89675 -7.41426 +H2 11.46846 13.69706 -6.01928 +OH2 -1.57531 6.33156 -6.77596 +H1 -0.83804 5.75555 -6.52836 +H2 -2.25658 6.09685 -6.11290 +OH2 4.38708 1.61190 -14.17822 +H1 5.15034 1.17983 -14.59357 +H2 4.15031 0.98216 -13.47174 +OH2 -0.80160 -2.26461 -17.56017 +H1 -1.36267 -3.04169 -17.33346 +H2 -0.30571 -2.61590 -18.30953 +OH2 3.23489 0.13991 -11.80863 +H1 2.40581 0.64082 -11.71839 +H2 3.76230 0.43165 -11.03284 +OH2 3.68580 6.01406 -20.02036 +H1 2.92918 5.59388 -20.48114 +H2 3.27058 6.22301 -19.15011 +OH2 10.87580 5.39644 -11.53244 +H1 11.41686 5.99360 -12.08576 +H2 10.07719 5.26289 -12.08445 +OH2 7.87310 -1.29408 -21.67360 +H1 6.97137 -1.33076 -22.05769 +H2 7.88464 -0.41530 -21.24713 +OH2 5.10122 6.32244 -8.85889 +H1 5.55307 5.99020 -8.07242 +H2 4.99561 7.26454 -8.66150 +OH2 8.14721 0.90198 -20.02062 +H1 9.04535 0.79765 -19.65211 +H2 8.15964 1.81385 -20.37446 +OH2 -0.97966 5.55143 -14.44195 +H1 -0.42459 5.41847 -15.23985 +H2 -0.58519 4.90314 -13.83787 +OH2 5.79564 7.57201 -20.79036 +H1 5.41048 8.47046 -20.66384 +H2 5.03993 7.00007 -20.53835 +OH2 -4.02302 3.72259 -9.50288 +H1 -4.14669 2.92279 -8.97608 +H2 -4.76548 3.63210 -10.13936 +OH2 3.02198 3.68275 -6.94720 +H1 2.90389 3.46481 -7.88219 +H2 3.87333 3.24018 -6.77343 +OH2 7.28557 8.90258 -8.88566 +H1 6.33342 9.09975 -8.98231 +H2 7.41421 9.13768 -7.93734 +OH2 12.86321 1.37178 -20.43293 +H1 12.34022 1.20991 -21.25286 +H2 13.08628 2.31363 -20.61152 +OH2 13.31315 7.11932 -7.64885 +H1 12.37545 7.10115 -7.94281 +H2 13.74373 6.84743 -8.48568 +OH2 11.60521 9.83082 -20.02081 +H1 10.98351 9.19304 -19.63954 +H2 11.69504 9.52724 -20.93816 +OH2 8.70440 4.81135 -13.32013 +H1 7.73759 4.70499 -13.38247 +H2 9.01200 3.99639 -13.76256 +OH2 1.40964 9.05088 -16.82057 +H1 1.66025 9.93976 -17.13695 +H2 0.44915 9.09810 -16.86722 +OH2 -2.79319 3.56377 -21.96649 +H1 -2.38618 4.32599 -21.50811 +H2 -3.74403 3.72395 -21.79525 +OH2 2.28759 6.62950 -17.77836 +H1 2.10269 7.51281 -17.39895 +H2 1.72126 6.06073 -17.22180 +OH2 3.26023 10.76144 -11.03672 +H1 3.85051 11.49283 -11.32523 +H2 3.85738 10.27180 -10.44267 +OH2 1.28922 11.79233 -17.84732 +H1 0.35203 11.92054 -17.59483 +H2 1.69631 12.60493 -17.46824 +OH2 6.32095 6.78103 -11.24635 +H1 5.89177 6.57600 -10.38644 +H2 7.13090 6.25940 -11.16053 +OH2 9.22058 7.85179 -22.44088 +H1 9.39615 7.43108 -21.57218 +H2 8.29052 7.59045 -22.60896 +OH2 9.37691 11.22064 -9.12331 +H1 8.52556 10.89718 -9.47703 +H2 9.50326 12.03916 -9.64739 +OH2 13.55925 12.27428 -22.07999 +H1 14.12827 13.04405 -21.88584 +H2 12.68757 12.66713 -21.85792 +OH2 10.03679 6.47221 -20.10465 +H1 9.64159 5.74619 -19.58448 +H2 10.98305 6.32372 -19.91691 +OH2 -2.81561 10.48310 -11.25808 +H1 -2.44280 9.71129 -10.80762 +H2 -2.71034 11.17808 -10.58991 +OH2 3.60806 8.63127 -23.22186 +H1 2.83396 8.50393 -23.78297 +H2 3.20270 8.51817 -22.34332 +OH2 1.73045 8.53232 -21.06268 +H1 2.16733 8.09831 -20.31640 +H2 1.84464 9.48052 -20.83489 +OH2 -1.82851 5.73622 -20.55972 +H1 -2.57824 6.16452 -20.09510 +H2 -1.42986 6.52014 -20.99171 +OH2 6.48800 -1.79584 -10.47119 +H1 7.15857 -1.55431 -9.80107 +H2 6.07941 -2.60186 -10.09397 +OH2 7.11829 -2.41872 -19.10583 +H1 7.29307 -1.97153 -19.95717 +H2 7.56718 -1.81762 -18.47143 +OH2 4.70508 10.04865 -20.54863 +H1 3.81114 10.42763 -20.44257 +H2 5.24086 10.85005 -20.59285 +OH2 3.95298 -0.16291 -18.57893 +H1 4.71616 0.44068 -18.44036 +H2 3.81945 -0.49791 -17.66507 +OH2 4.86999 0.70765 -9.63884 +H1 4.98588 1.09089 -8.74402 +H2 5.37127 -0.12452 -9.57192 +OH2 4.79703 -3.43794 -17.97856 +H1 4.66913 -2.80266 -17.24940 +H2 5.66272 -3.12651 -18.33453 +OH2 2.20081 11.14931 -20.36751 +H1 2.16879 11.99316 -20.86383 +H2 1.90065 11.43263 -19.47381 +OH2 0.75704 -1.94710 -20.95212 +H1 0.66420 -1.13891 -20.41085 +H2 1.67369 -2.19415 -20.71077 +OH2 10.71818 -1.87045 -8.59162 +H1 9.93712 -1.27751 -8.53730 +H2 10.69420 -2.08461 -9.53544 +OH2 9.45181 2.34677 -14.61935 +H1 8.58233 1.93918 -14.76597 +H2 9.89136 1.68272 -14.04619 +OH2 -0.86631 7.87483 -22.09740 +H1 -0.10227 8.33963 -21.70008 +H2 -0.38728 7.31518 -22.73652 +OH2 -2.72084 0.90123 -22.56980 +H1 -2.63881 1.83952 -22.28325 +H2 -3.21141 1.02088 -23.39882 +OH2 10.73146 11.86633 -12.95443 +H1 10.58220 12.56083 -13.63361 +H2 11.70174 11.95556 -12.82511 +OH2 -1.94330 -4.18836 -14.24696 +H1 -2.03915 -4.26730 -15.22083 +H2 -2.33382 -5.03195 -13.94281 +OH2 -3.13364 9.69687 -18.25664 +H1 -3.75200 9.93592 -17.55167 +H2 -3.29564 10.39893 -18.93363 +OH2 -3.68591 12.42303 -6.53546 +H1 -3.47907 12.02260 -5.68380 +H2 -4.19343 11.69771 -6.96007 +OH2 5.51120 10.66043 -23.59190 +H1 4.81339 9.97580 -23.48548 +H2 6.30385 10.10779 -23.55220 +OH2 7.40169 9.42767 -6.23867 +H1 7.05922 8.69560 -5.68031 +H2 8.11319 9.78184 -5.66762 +OH2 9.53293 10.45972 -23.08451 +H1 9.33641 9.54166 -22.80154 +H2 10.45885 10.37519 -23.33202 +OH2 0.78840 5.99399 -23.41784 +H1 1.03355 5.77666 -22.50038 +H2 1.21479 5.25255 -23.88558 +OH2 2.35177 6.28698 -6.12326 +H1 2.54415 6.73461 -6.96593 +H2 2.68889 5.38202 -6.29568 +OH2 6.70441 7.36343 -23.49124 +H1 6.15193 7.45332 -22.68600 +H2 6.07501 7.03749 -24.13861 +OH2 8.46078 6.42311 -8.87384 +H1 9.40661 6.67631 -8.85931 +H2 8.03686 7.30617 -8.91802 +OH2 1.56887 4.67645 -21.14354 +H1 1.07406 4.26372 -20.40751 +H2 1.94245 3.89907 -21.61238 +OH2 0.71408 2.07934 -9.32275 +H1 0.09067 2.76741 -9.02439 +H2 1.51052 2.61641 -9.55289 +OH2 2.75331 2.81996 -22.83453 +H1 2.78923 2.77150 -23.80780 +H2 3.71102 2.72194 -22.61529 +OH2 6.57851 4.94828 -5.19151 +H1 7.20650 4.51964 -5.78497 +H2 6.99430 4.80508 -4.30977 +OH2 11.97012 5.09674 -23.53384 +H1 12.21020 4.92955 -24.45457 +H2 11.78129 6.04621 -23.53951 +OH2 1.63708 -0.20543 -7.92340 +H1 1.70369 -0.87490 -8.63209 +H2 1.23762 0.54937 -8.40178 +OH2 1.82833 -1.83957 -10.20139 +H1 2.40724 -1.35752 -10.82228 +H2 0.97228 -1.84337 -10.67529 +OH2 2.98135 3.49283 -9.93205 +H1 3.94282 3.50395 -10.05520 +H2 2.72267 4.31616 -10.39853 +OH2 8.73409 4.12258 -7.46252 +H1 8.53411 4.96346 -7.92835 +H2 9.70760 4.21092 -7.37682 +OH2 2.45678 -4.56366 -10.10426 +H1 2.15968 -3.63092 -10.11465 +H2 1.67839 -5.03869 -10.45861 +OH2 3.84443 -0.45806 -6.35410 +H1 3.42636 -1.05987 -5.72542 +H2 3.08061 -0.28467 -6.95493 +OH2 6.35875 -0.99954 -7.29017 +H1 5.41667 -0.96239 -7.02874 +H2 6.80519 -1.11331 -6.44538 +OH2 3.60268 -4.80848 -7.57667 +H1 3.39580 -5.52645 -6.97860 +H2 2.95462 -4.91487 -8.29157 +OH2 2.63379 13.57558 -21.72411 +H1 3.59496 13.39258 -21.78282 +H2 2.61700 14.44962 -21.30272 +OH2 -3.63204 8.22958 -22.34402 +H1 -2.65833 8.30748 -22.24631 +H2 -3.69796 7.45776 -22.91717 +OH2 -4.77773 13.23576 -17.20630 +H1 -5.40381 12.87973 -17.87694 +H2 -4.61345 12.42882 -16.67343 +OH2 -4.23959 11.06300 -15.60606 +H1 -4.64987 10.36392 -15.06424 +H2 -3.76361 11.55247 -14.90817 +OH2 13.36925 12.34921 -12.40348 +H1 13.38469 12.19595 -11.43816 +H2 14.31048 12.31766 -12.64852 +OH2 13.00097 11.74757 -9.67735 +H1 12.41226 11.00168 -9.92334 +H2 13.43955 11.36662 -8.89782 +OH2 11.45961 7.42516 -4.89068 +H1 10.61036 7.45617 -4.41240 +H2 11.90717 8.21800 -4.52867 +OH2 12.74488 5.75342 -19.56500 +H1 13.49079 6.37144 -19.42666 +H2 12.86698 5.13354 -18.81175 +OH2 13.17226 3.82915 -17.62831 +H1 12.31108 3.47754 -17.31345 +H2 13.67597 3.93695 -16.79331 +OH2 13.10743 6.78751 -12.45385 +H1 13.65818 6.07767 -12.84593 +H2 13.34817 7.56201 -12.99494 +OH2 11.27120 9.63374 -10.44898 +H1 10.51302 10.04612 -9.99000 +H2 10.88530 9.41102 -11.32272 +OH2 13.37216 3.88037 -21.43915 +H1 12.84035 4.17276 -22.20854 +H2 13.10373 4.55996 -20.78110 +OH2 11.67969 1.08346 -22.85685 +H1 11.93109 1.40614 -23.72887 +H2 11.36035 0.17634 -23.05389 +OH2 10.72409 2.64226 -17.05869 +H1 10.66706 1.70293 -17.29484 +H2 10.32768 2.64817 -16.15802 +OH2 -4.29094 4.50758 -13.04583 +H1 -4.15939 4.29794 -13.99438 +H2 -3.38638 4.33799 -12.69122 +OH2 11.49446 4.41283 -7.60398 +H1 12.02749 3.60154 -7.48964 +H2 11.99376 5.04749 -7.07529 +OH2 12.84982 2.02825 -7.25044 +H1 12.10686 1.68514 -6.73166 +H2 13.51704 1.33647 -7.08602 +OH2 10.72154 -1.44722 -23.18821 +H1 11.44441 -2.02074 -22.84839 +H2 9.98692 -1.64626 -22.58168 +OH2 10.66424 0.15220 -18.78339 +H1 10.95666 -0.78868 -18.76134 +H2 11.43592 0.56817 -19.20864 +OH2 10.95127 0.41838 -13.25667 +H1 11.91305 0.55270 -13.41255 +H2 10.92458 0.62208 -12.29973 +OH2 11.30006 1.30236 -10.62171 +H1 10.48421 1.57977 -10.15175 +H2 11.78956 2.15059 -10.66201 +OH2 13.85612 -4.39740 -5.02183 +H1 14.31697 -5.03396 -5.60994 +H2 13.48014 -3.78185 -5.68731 +OH2 11.28183 -2.56909 -18.72242 +H1 11.42873 -3.00671 -17.85645 +H2 10.59210 -3.16074 -19.09441 +OH2 -3.37196 -1.80378 -14.05137 +H1 -2.90119 -2.66092 -14.02527 +H2 -2.65552 -1.18560 -13.83088 +OH2 -5.24083 1.04787 -13.31464 +H1 -4.50031 1.08472 -13.95097 +H2 -4.99075 1.72986 -12.68244 +OH2 12.83980 -2.51950 -6.73383 +H1 12.09644 -1.92971 -6.45603 +H2 12.49644 -2.86303 -7.58202 +OH2 12.93850 -2.72231 -22.13221 +H1 13.64530 -3.24253 -22.53602 +H2 13.45932 -1.99452 -21.73168 +OH2 -4.63335 -2.79774 -19.13766 +H1 -5.59455 -2.73691 -18.99684 +H2 -4.45980 -2.01984 -19.70521 +OH2 10.17961 12.32105 -16.89937 +H1 10.94571 12.30669 -17.50419 +H2 10.49251 12.86891 -16.16138 +OH2 -4.66488 -4.14164 -10.89570 +H1 -5.28066 -4.05315 -10.14513 +H2 -5.04742 -3.47217 -11.50346 +OH2 0.64092 10.42832 -10.30039 +H1 0.36258 11.34345 -10.51411 +H2 1.59153 10.50928 -10.52783 +OH2 4.49377 11.72923 -7.37041 +H1 4.67685 11.40286 -6.45905 +H2 5.34201 12.18245 -7.56666 +OH2 6.89878 13.03722 -7.78820 +H1 7.64492 12.47412 -8.03420 +H2 7.23735 13.43371 -6.95492 +OH2 12.23353 -4.50456 -9.07336 +H1 11.31493 -4.40175 -9.35810 +H2 12.38329 -5.46266 -9.20719 +OH2 -2.35881 13.43259 -10.08989 +H1 -3.18446 13.82891 -10.44971 +H2 -2.20216 14.02233 -9.33520 +OH2 0.21370 13.05891 -10.96161 +H1 -0.72625 13.22048 -10.72538 +H2 0.30283 13.59447 -11.77683 +OH2 4.86108 12.74420 -12.01221 +H1 4.46254 13.29310 -12.70630 +H2 5.00738 13.40919 -11.29399 +OH2 7.23313 11.67121 -10.92833 +H1 6.36332 11.98225 -11.24215 +H2 7.76098 12.47528 -11.02662 +OH2 9.82808 13.35071 -10.85273 +H1 9.72379 14.19864 -11.30778 +H2 10.12053 12.76740 -11.59083 +OH2 -2.74331 12.13943 -13.46175 +H1 -2.82420 11.59029 -12.65073 +H2 -1.90356 11.76564 -13.81050 +OH2 -0.61624 10.80782 -14.44617 +H1 -0.74649 9.87369 -14.15776 +H2 0.27817 10.98049 -14.07790 +OH2 1.98530 11.06920 -13.46628 +H1 2.10595 10.12529 -13.69043 +H2 2.37525 11.06258 -12.56879 +OH2 5.28935 -3.06275 -14.71295 +H1 4.77169 -3.83755 -14.43703 +H2 6.11798 -3.47480 -15.04175 +OH2 10.35719 -4.94278 -14.70068 +H1 10.99217 -4.36748 -15.18346 +H2 9.53765 -4.42332 -14.76384 +OH2 12.14194 -3.79545 -16.41318 +H1 12.86710 -4.41358 -16.64096 +H2 12.65973 -2.97408 -16.24557 +OH2 -2.25817 -4.50369 -16.97358 +H1 -3.18540 -4.68454 -17.24404 +H2 -1.87367 -5.40201 -17.07149 +OH2 -3.59454 -4.61309 -20.91314 +H1 -2.91412 -3.99946 -21.26738 +H2 -3.99020 -4.04892 -20.21075 +OH2 2.46243 -4.76881 -16.89471 +H1 3.21709 -4.29961 -17.28857 +H2 2.68986 -4.75696 -15.94901 +OH2 7.63725 -4.31566 -15.48318 +H1 8.00405 -4.59155 -16.33197 +H2 7.37410 -5.18532 -15.09779 +OH2 9.26984 -4.22563 -19.64093 +H1 8.45671 -3.69536 -19.54767 +H2 8.90659 -5.12725 -19.49652 +OH2 -3.38639 11.63181 -20.17120 +H1 -4.13197 11.57880 -20.79729 +H2 -3.28493 12.60065 -20.12881 +OH2 -1.70916 -2.88560 -21.99145 +H1 -1.43855 -3.25684 -22.85288 +H2 -0.86289 -2.54449 -21.63573 +OH2 3.40515 -2.33526 -20.19389 +H1 3.81227 -2.90275 -19.51390 +H2 3.57902 -1.46415 -19.77420 +OH2 5.23088 12.73385 -21.81579 +H1 6.20577 12.88470 -21.86130 +H2 5.20070 11.98380 -22.45211 +OH2 12.22878 12.22509 -18.88091 +H1 12.03735 11.33286 -19.25693 +H2 12.00412 12.79309 -19.64696 +OH2 -2.13727 12.44938 -23.21847 +H1 -2.26907 12.33758 -22.26562 +H2 -1.48867 11.75867 -23.43300 +OH2 11.15133 10.81323 -7.00341 +H1 10.46969 10.74300 -7.70102 +H2 10.99047 11.73190 -6.71253 +OH2 16.82539 3.60937 -11.90779 +H1 16.85467 2.76288 -11.42600 +H2 17.58413 4.06778 -11.52558 +OH2 17.97937 8.26637 -13.65659 +H1 17.76436 7.33286 -13.86530 +H2 18.94895 8.19675 -13.54169 +OH2 14.68420 1.57226 -18.34776 +H1 14.27402 2.38672 -17.99687 +H2 14.04640 1.36234 -19.05043 +OH2 15.09559 3.83975 -15.62706 +H1 15.42255 2.95139 -15.35426 +H2 15.91794 4.32262 -15.77432 +OH2 23.01297 6.82688 -12.90661 +H1 23.67228 6.10323 -13.01636 +H2 23.58263 7.61077 -13.10060 +OH2 19.24835 -1.02930 -15.47016 +H1 19.43967 -0.19073 -15.93954 +H2 18.77127 -1.52406 -16.16793 +OH2 15.97061 1.38008 -14.80797 +H1 16.59092 0.91705 -14.21136 +H2 16.22756 0.98719 -15.66710 +OH2 20.85683 2.77439 -15.31702 +H1 21.64371 2.21501 -15.14174 +H2 20.35191 2.17439 -15.90962 +OH2 18.16948 -2.05092 -11.35962 +H1 17.92336 -1.43401 -12.07579 +H2 17.42394 -1.90410 -10.74184 +OH2 20.96087 5.69624 -11.44656 +H1 20.37140 6.39359 -11.07709 +H2 21.66351 6.23880 -11.86482 +OH2 17.73793 -0.24867 -13.40380 +H1 18.37766 0.32187 -12.92214 +H2 18.33121 -0.60290 -14.11041 +OH2 19.36087 7.68337 -10.34286 +H1 19.35700 8.65818 -10.45721 +H2 18.41894 7.56164 -10.09117 +OH2 15.05459 7.39148 -19.63036 +H1 14.91390 7.85370 -20.47885 +H2 15.34507 8.13474 -19.05748 +OH2 21.48828 -5.22266 -14.16192 +H1 21.21550 -6.14427 -13.96309 +H2 20.80615 -4.70869 -13.68096 +OH2 19.36879 4.80446 -16.52392 +H1 19.14598 4.45312 -17.41088 +H2 19.96470 4.10987 -16.17455 +OH2 20.74521 8.33358 -13.96461 +H1 20.91620 8.32140 -14.92029 +H2 21.44937 7.75400 -13.61299 +OH2 19.74321 3.68357 -12.91907 +H1 20.24778 3.51689 -13.74365 +H2 20.24976 4.40867 -12.49643 +OH2 20.89109 7.93342 -8.09666 +H1 20.28801 8.60382 -7.70332 +H2 20.38468 7.71617 -8.90920 +OH2 17.64305 3.94111 -8.73551 +H1 17.71817 4.76820 -8.21088 +H2 16.67529 3.93591 -8.90147 +OH2 18.96777 9.79105 -7.43038 +H1 18.86435 10.11760 -8.34456 +H2 18.03351 9.63310 -7.16115 +OH2 18.53131 3.90946 -19.08709 +H1 18.00367 4.59247 -19.55512 +H2 17.93707 3.15068 -19.11155 +OH2 14.47025 6.34630 -10.01953 +H1 13.90933 6.48130 -10.81156 +H2 14.55038 5.37701 -9.97853 +OH2 14.45964 9.17278 -13.46966 +H1 15.39669 8.94210 -13.40271 +H2 14.31877 9.65209 -12.63915 +OH2 22.95414 9.65457 -8.78220 +H1 23.04293 9.97515 -7.88335 +H2 22.34298 8.90031 -8.66145 +OH2 23.60528 13.66795 -18.79085 +H1 23.79002 12.98466 -19.44305 +H2 24.30268 14.32111 -18.95400 +OH2 17.54538 11.75779 -16.97999 +H1 17.69880 11.43686 -16.06266 +H2 17.05088 11.01573 -17.37032 +OH2 16.77548 7.75436 -9.47264 +H1 16.89895 7.50286 -8.54056 +H2 15.93725 7.28970 -9.68282 +OH2 19.31517 -3.95798 -12.98681 +H1 18.51485 -4.00312 -13.55299 +H2 19.05018 -3.22895 -12.38869 +OH2 23.77033 -1.05978 -22.24481 +H1 22.95462 -1.46558 -21.91154 +H2 24.06947 -1.73259 -22.87220 +OH2 19.50436 1.16677 -11.86176 +H1 18.81444 1.24377 -11.16961 +H2 19.55093 2.09054 -12.19710 +OH2 19.44196 1.21488 -17.01857 +H1 18.47869 1.06130 -17.13887 +H2 19.77978 0.89734 -17.88498 +OH2 17.22459 1.31925 -10.25723 +H1 17.02520 1.86992 -9.48453 +H2 16.80961 0.46747 -10.01160 +OH2 20.79205 -1.50275 -23.57091 +H1 20.23487 -1.54627 -22.77377 +H2 20.11604 -1.34173 -24.25841 +OH2 13.87446 -1.73199 -16.33947 +H1 14.41699 -1.63529 -15.52780 +H2 14.52828 -1.96240 -17.01041 +OH2 14.54996 -0.75458 -20.99728 +H1 15.34969 -0.34112 -21.37902 +H2 14.02737 0.03855 -20.76238 +OH2 21.84170 -1.47999 -16.26330 +H1 20.99885 -1.56262 -15.77876 +H2 22.39431 -1.02847 -15.60503 +OH2 16.88555 0.36740 -17.26904 +H1 16.07157 0.66671 -17.74030 +H2 17.02592 -0.53437 -17.61591 +OH2 20.28758 0.25951 -19.40434 +H1 21.25773 0.29292 -19.38996 +H2 20.05180 0.77648 -20.20986 +OH2 19.42420 1.37848 -21.71797 +H1 18.60645 1.29744 -22.23048 +H2 20.03033 1.82795 -22.34019 +OH2 17.55020 6.12119 -7.02310 +H1 18.18562 6.29824 -6.30864 +H2 16.69981 6.25058 -6.54920 +OH2 22.98184 1.03103 -14.83729 +H1 23.86759 1.15926 -15.20679 +H2 23.19310 1.01918 -13.88398 +OH2 17.97635 -2.28346 -17.59169 +H1 17.38595 -3.03821 -17.35823 +H2 18.65076 -2.74937 -18.09915 +OH2 21.88828 -0.27277 -11.56879 +H1 21.14231 0.31968 -11.78946 +H2 22.56716 0.33947 -11.24195 +OH2 22.07813 6.63720 -20.20605 +H1 21.54911 5.87194 -20.48805 +H2 21.96682 6.60317 -19.23255 +OH2 17.81426 5.57606 -14.34166 +H1 18.40017 5.39126 -15.10458 +H2 18.04131 4.85249 -13.73840 +OH2 14.91251 3.60487 -9.01363 +H1 14.60259 3.36116 -8.12217 +H2 14.14547 3.34194 -9.55906 +OH2 21.65200 3.44730 -6.71493 +H1 20.92340 3.09819 -7.27115 +H2 22.40777 3.18428 -7.25330 +OH2 20.26520 9.03348 -16.85000 +H1 20.47561 9.91708 -17.20907 +H2 19.30308 9.03539 -16.89518 +OH2 16.06919 3.57813 -21.95930 +H1 16.46494 4.34785 -21.50364 +H2 15.11484 3.73316 -21.79669 +OH2 21.26870 6.56628 -17.57775 +H1 21.04294 7.48009 -17.31505 +H2 20.61176 6.04910 -17.07848 +OH2 21.98249 10.67403 -11.08921 +H1 22.63711 11.34452 -11.39925 +H2 22.43925 10.32463 -10.29543 +OH2 20.13114 11.78281 -17.89390 +H1 19.19976 11.89630 -17.61667 +H2 20.52445 12.60241 -17.51407 +OH2 16.10246 -1.28329 -9.64967 +H1 15.16505 -1.04950 -9.81509 +H2 16.00862 -2.09707 -9.13059 +OH2 15.99569 10.34900 -11.11382 +H1 16.34988 9.52622 -10.72908 +H2 16.08889 10.95474 -10.36363 +OH2 22.71909 8.67458 -23.38122 +H1 21.92398 8.77422 -23.93577 +H2 22.32521 8.26241 -22.60526 +OH2 20.61739 8.49497 -21.41335 +H1 21.17988 7.83089 -20.94364 +H2 20.89489 9.32366 -20.97362 +OH2 17.03128 5.76002 -20.57346 +H1 16.28510 6.17562 -20.09028 +H2 17.43236 6.55907 -20.97017 +OH2 23.74518 10.73988 -20.62195 +H1 22.81264 10.59032 -20.38091 +H2 23.68056 10.82909 -21.59813 +OH2 22.96355 -0.53285 -18.53498 +H1 23.79838 -0.29500 -18.08273 +H2 22.44835 -0.80142 -17.73441 +OH2 23.41805 1.09467 -9.33764 +H1 22.77948 0.74887 -8.71612 +H2 24.17543 0.50704 -9.17051 +OH2 21.05671 10.99945 -20.38144 +H1 21.05443 11.83880 -20.88086 +H2 20.71186 11.28841 -19.50780 +OH2 19.44770 -1.86178 -21.11165 +H1 19.32392 -1.11294 -20.49985 +H2 20.32000 -2.18173 -20.80757 +OH2 17.99237 7.92372 -22.09637 +H1 18.77264 8.39904 -21.73553 +H2 18.46537 7.29192 -22.67048 +OH2 16.21766 0.94043 -22.57774 +H1 16.26689 1.88908 -22.31389 +H2 15.50902 0.98706 -23.23405 +OH2 16.89105 -4.18714 -14.25004 +H1 16.78296 -4.29555 -15.21792 +H2 16.52070 -5.02960 -13.91270 +OH2 15.75090 9.71986 -18.22851 +H1 15.10298 9.95885 -17.54895 +H2 15.58938 10.39706 -18.92937 +OH2 15.42303 12.43533 -7.13181 +H1 15.56502 12.80281 -6.24026 +H2 14.87076 11.66285 -6.93033 +OH2 20.13698 11.25379 -5.37721 +H1 20.74720 10.53411 -5.15741 +H2 19.61946 10.83727 -6.09161 +OH2 23.86528 11.16185 -23.30906 +H1 23.48297 10.26277 -23.45917 +H2 24.58620 11.11570 -23.98121 +OH2 15.09378 6.26078 -5.75334 +H1 14.71421 5.38021 -5.60955 +H2 14.41372 6.64077 -6.35567 +OH2 19.63910 6.02432 -23.35468 +H1 19.78479 5.76016 -22.42185 +H2 20.17380 5.34445 -23.78941 +OH2 21.85730 6.26227 -6.20046 +H1 21.54449 6.76129 -6.99313 +H2 21.78275 5.33503 -6.50190 +OH2 15.81405 3.17132 -6.05790 +H1 16.69254 3.28445 -6.40104 +H2 15.90952 3.47237 -5.12573 +OH2 20.37105 4.58341 -21.09185 +H1 19.88880 4.18157 -20.33981 +H2 20.69699 3.80283 -21.57834 +OH2 20.02305 2.47974 -8.69942 +H1 19.22114 3.03709 -8.81085 +H2 20.68674 2.95597 -9.25075 +OH2 21.32829 2.80193 -23.08792 +H1 21.16731 2.93304 -24.04399 +H2 22.17555 2.33102 -23.13805 +OH2 20.33364 -0.06102 -7.81449 +H1 20.34725 -0.74839 -8.51407 +H2 20.18270 0.76601 -8.32520 +OH2 20.52096 -1.90861 -9.93813 +H1 21.07952 -1.41516 -10.58364 +H2 19.67560 -1.96166 -10.43296 +OH2 22.05614 3.65686 -9.99354 +H1 22.55342 3.10661 -10.61205 +H2 21.77172 4.41521 -10.54511 +OH2 18.54605 0.51461 -5.72300 +H1 17.86258 -0.12630 -5.99215 +H2 19.11599 0.53299 -6.51436 +OH2 21.57816 -4.45645 -9.84166 +H1 21.16265 -3.56731 -9.85360 +H2 20.87312 -5.00371 -10.24159 +OH2 22.63731 -0.04264 -6.35735 +H1 22.35739 -0.36264 -5.48612 +H2 21.77663 -0.09339 -6.82392 +OH2 16.66324 -1.47029 -6.02978 +H1 16.63633 -2.24025 -6.63950 +H2 16.94196 -1.93212 -5.20519 +OH2 21.58204 -5.02187 -7.11967 +H1 21.88010 -5.93604 -7.15693 +H2 21.59979 -4.77860 -8.06881 +OH2 21.96242 -3.48699 -4.87113 +H1 21.87672 -3.99616 -5.70951 +H2 21.35078 -2.73945 -5.03491 +OH2 21.75933 13.44364 -21.80316 +H1 22.62638 13.09080 -22.05244 +H2 21.97141 14.29643 -21.40977 +OH2 15.22535 8.24375 -22.30572 +H1 16.19982 8.31769 -22.21855 +H2 15.14422 7.46629 -22.86955 +OH2 14.10564 13.22661 -17.22369 +H1 13.48043 12.86864 -17.89603 +H2 14.25448 12.42317 -16.68007 +OH2 14.62420 11.07744 -15.58636 +H1 14.24738 10.33851 -15.07077 +H2 15.05795 11.56469 -14.86478 +OH2 14.52138 4.53060 -13.03714 +H1 14.63305 4.32760 -13.98881 +H2 15.41792 4.30618 -12.69363 +OH2 14.35593 -0.21678 -6.64182 +H1 15.24678 -0.60986 -6.71859 +H2 13.79576 -1.02297 -6.65888 +OH2 15.47926 -1.79597 -14.11096 +H1 15.94367 -2.65429 -14.03832 +H2 16.15577 -1.18623 -13.76991 +OH2 13.62168 1.01027 -13.22877 +H1 14.36420 1.10377 -13.85627 +H2 13.82108 1.69239 -12.57593 +OH2 14.21310 -2.79871 -19.14820 +H1 13.25624 -2.73396 -18.97780 +H2 14.37555 -2.01172 -19.70435 +OH2 14.31567 -3.92209 -10.75165 +H1 13.60430 -4.06330 -10.09213 +H2 13.85919 -3.31074 -11.36354 +OH2 16.37734 9.27653 -6.59595 +H1 15.52341 9.56438 -6.97129 +H2 16.15056 9.20920 -5.66088 +OH2 19.40954 10.42219 -10.20151 +H1 19.18452 11.34505 -10.44262 +H2 20.34412 10.43013 -10.49920 +OH2 16.65530 13.38919 -10.03025 +H1 15.82427 13.81605 -10.25046 +H2 16.70108 13.56842 -9.07329 +OH2 19.22279 13.06958 -10.94534 +H1 18.30577 13.24140 -10.63666 +H2 19.25444 13.61882 -11.75464 +OH2 23.47357 12.67133 -12.19180 +H1 23.12862 13.13585 -12.97081 +H2 23.87597 13.40580 -11.68842 +OH2 16.07061 12.05761 -13.29946 +H1 16.09767 11.49096 -12.49485 +H2 16.89144 11.72804 -13.73112 +OH2 18.18410 10.86254 -14.45071 +H1 18.05272 9.92424 -14.17670 +H2 19.07960 11.02597 -14.07526 +OH2 20.73323 11.05418 -13.46358 +H1 20.84357 10.11037 -13.69532 +H2 21.15832 11.03726 -12.57683 +OH2 16.57922 -4.52088 -16.98416 +H1 15.64872 -4.73168 -17.22630 +H2 16.98055 -5.41376 -17.06137 +OH2 15.17771 -4.59873 -20.96282 +H1 15.86144 -3.98961 -21.31733 +H2 14.81445 -4.04616 -20.23278 +OH2 21.18479 -4.75560 -16.84837 +H1 22.10759 -4.53950 -16.99843 +H2 21.19647 -4.84026 -15.86867 +OH2 15.47048 11.61654 -20.20505 +H1 14.71451 11.55796 -20.81891 +H2 15.53619 12.58734 -20.13038 +OH2 17.01172 -2.84560 -22.06397 +H1 17.29774 -3.26606 -22.89887 +H2 17.85532 -2.48990 -21.71418 +OH2 21.92959 -2.55793 -20.08040 +H1 21.83717 -3.09777 -19.28382 +H2 22.30984 -1.74022 -19.69330 +OH2 16.50770 -3.86279 -7.41421 +H1 15.93301 -4.60009 -7.11626 +H2 17.33156 -4.09456 -6.93676 +OH2 18.52214 -4.53464 -5.60731 +H1 19.40128 -4.86332 -5.85491 +H2 18.13010 -5.33402 -5.19318 +OH2 16.75147 12.49430 -23.13142 +H1 16.54932 12.38542 -22.19053 +H2 17.36390 11.76479 -23.30570 +OH2 -12.19919 23.81325 -17.24237 +H1 -12.75554 24.62009 -17.25284 +H2 -12.71651 23.28138 -17.88276 +OH2 -12.63750 22.79572 -13.51083 +H1 -12.82063 22.57478 -12.57057 +H2 -13.21703 22.13823 -13.93327 +OH2 -20.93062 22.43243 -12.08276 +H1 -20.91211 21.61600 -11.54820 +H2 -20.15828 22.88973 -11.72671 +OH2 -23.02587 20.71272 -17.89881 +H1 -23.31062 21.50996 -17.43245 +H2 -23.82944 20.41243 -18.33809 +OH2 -22.08710 22.53711 -15.56813 +H1 -22.13275 21.60562 -15.26446 +H2 -21.19782 22.54441 -15.95299 +OH2 -5.89468 16.87639 -12.04665 +H1 -5.68682 17.54694 -11.36050 +H2 -5.39252 17.21905 -12.80531 +OH2 -11.54481 19.74402 -12.89047 +H1 -11.28760 18.81576 -12.73950 +H2 -11.75279 19.72120 -13.84335 +OH2 -18.08351 17.81214 -15.52630 +H1 -18.03672 18.67360 -15.99080 +H2 -18.62300 17.29605 -16.16004 +OH2 -10.36615 18.03808 -17.23280 +H1 -9.87295 17.71571 -16.44093 +H2 -9.64481 18.46110 -17.73261 +OH2 -21.86335 19.93913 -14.85086 +H1 -21.13282 19.49365 -14.37437 +H2 -21.65457 19.66210 -15.76594 +OH2 -16.79889 21.74694 -15.16114 +H1 -15.97819 21.26427 -14.91801 +H2 -17.20834 21.11259 -15.79211 +OH2 -5.43749 18.45044 -9.80564 +H1 -6.14213 19.11275 -9.96079 +H2 -5.18936 18.64846 -8.87928 +OH2 -19.44438 16.77320 -11.43143 +H1 -19.73464 17.41850 -12.10213 +H2 -20.14159 16.88069 -10.74499 +OH2 -9.14273 17.47218 -14.87010 +H1 -9.73524 17.16353 -14.16573 +H2 -8.55194 18.07414 -14.36584 +OH2 -19.79636 18.59194 -13.52784 +H1 -19.20572 19.17622 -13.00269 +H2 -19.14461 18.23129 -14.17241 +OH2 -8.45193 15.85051 -11.35703 +H1 -9.13131 16.42502 -11.74005 +H2 -7.63089 16.20753 -11.75756 +OH2 -15.83053 13.83009 -13.98847 +H1 -16.15587 12.90743 -13.97211 +H2 -16.61848 14.29923 -13.63341 +OH2 -13.48866 22.71722 -19.40606 +H1 -14.27242 23.11526 -19.80891 +H2 -12.85002 22.72808 -20.14324 +OH2 -13.36646 21.39140 -22.41512 +H1 -12.59982 21.55781 -21.83603 +H2 -12.94993 21.04750 -23.21277 +OH2 -6.62383 22.84539 -11.14186 +H1 -7.28315 22.96593 -11.84956 +H2 -5.79148 22.86821 -11.66748 +OH2 -9.98796 22.80690 -18.55114 +H1 -10.62621 23.04648 -17.84593 +H2 -9.26377 22.39033 -18.03067 +OH2 -10.03270 21.08462 -9.27469 +H1 -10.07601 21.76391 -8.56065 +H2 -10.43344 21.57585 -10.01210 +OH2 -19.15958 22.98427 -16.51230 +H1 -18.88120 22.86117 -17.44366 +H2 -18.31919 22.80291 -16.05564 +OH2 -17.88689 22.44769 -12.77439 +H1 -17.51269 22.22827 -13.65680 +H2 -17.95404 23.42362 -12.82648 +OH2 -11.19421 22.23515 -20.92551 +H1 -10.70652 22.53516 -20.12496 +H2 -10.60414 22.56962 -21.64439 +OH2 -19.88736 23.09215 -9.18506 +H1 -19.97706 23.97060 -8.78647 +H2 -20.83850 22.83657 -9.22709 +OH2 -7.22515 13.89846 -21.01746 +H1 -8.12694 14.16461 -20.74645 +H2 -6.86703 14.73932 -21.36533 +OH2 -19.23215 22.82842 -19.32856 +H1 -19.60150 23.56179 -19.83520 +H2 -19.84335 22.10550 -19.51709 +OH2 -8.02640 20.02938 -7.43661 +H1 -8.82825 20.22719 -7.94134 +H2 -8.02002 19.05179 -7.44652 +OH2 -18.27023 14.86950 -13.05244 +H1 -19.07856 14.78919 -13.60599 +H2 -18.56568 15.58715 -12.45385 +OH2 -13.49999 14.53128 -9.69936 +H1 -13.02505 14.05867 -8.98213 +H2 -14.43768 14.42325 -9.44388 +OH2 -10.56752 18.38535 -9.06907 +H1 -11.20536 18.32333 -8.32183 +H2 -10.52598 19.35219 -9.22040 +OH2 -9.42947 22.91549 -22.87139 +H1 -8.98093 23.01366 -23.73324 +H2 -8.77460 23.40409 -22.33060 +OH2 -13.76631 17.35677 -22.48087 +H1 -14.30585 17.12959 -21.70371 +H2 -14.32087 17.00032 -23.19083 +OH2 -18.14361 19.94749 -11.79373 +H1 -18.88340 20.03664 -11.15340 +H2 -18.04005 20.88253 -12.08688 +OH2 -18.10545 20.11894 -16.96033 +H1 -19.08140 20.04768 -17.06987 +H2 -17.83136 19.81091 -17.85264 +OH2 -12.73586 20.34775 -18.17262 +H1 -13.01973 21.17237 -18.61953 +H2 -12.02030 20.03143 -18.76168 +OH2 -13.57133 20.63328 -6.97272 +H1 -14.06662 19.87578 -6.59088 +H2 -12.70552 20.52039 -6.54137 +OH2 -11.98720 19.72147 -15.60091 +H1 -12.36011 20.15504 -16.39821 +H2 -11.46025 19.03384 -16.05545 +OH2 -20.44811 20.16146 -10.35772 +H1 -20.51179 20.59853 -9.49827 +H2 -21.00546 19.37844 -10.22383 +OH2 -16.68742 17.01973 -23.51589 +H1 -17.23722 17.12023 -22.71922 +H2 -17.28566 17.37064 -24.20581 +OH2 -23.11528 17.62825 -16.63645 +H1 -22.86448 17.48789 -15.69433 +H2 -22.78384 16.81147 -17.02798 +OH2 -22.27136 18.29218 -20.31366 +H1 -21.65134 18.76422 -20.90136 +H2 -23.01412 18.14528 -20.92409 +OH2 -12.91716 21.43716 -11.16933 +H1 -12.35316 20.88754 -11.76125 +H2 -13.20228 20.74988 -10.53480 +OH2 -15.28793 17.46147 -16.12131 +H1 -16.17729 17.51566 -15.71634 +H2 -14.76437 17.04940 -15.40459 +OH2 -20.66116 19.35631 -17.36771 +H1 -21.48460 19.63992 -17.81868 +H2 -20.58197 18.42184 -17.63602 +OH2 -17.48132 19.13481 -19.40558 +H1 -16.50837 19.18161 -19.30699 +H2 -17.65682 19.66776 -20.21502 +OH2 -11.18106 16.97086 -12.88141 +H1 -11.64811 16.94007 -12.01243 +H2 -11.87964 16.62021 -13.45692 +OH2 -18.22949 20.24831 -21.75210 +H1 -18.96813 20.18486 -22.37206 +H2 -17.52790 20.68897 -22.27390 +OH2 -14.48313 20.52003 -14.16534 +H1 -13.77908 19.98659 -14.56799 +H2 -14.76700 19.95216 -13.41737 +OH2 -19.67257 16.58830 -17.52877 +H1 -20.18745 15.78846 -17.28392 +H2 -19.16225 16.25595 -18.27689 +OH2 -15.54711 19.06896 -11.87012 +H1 -16.44286 19.45421 -11.76506 +H2 -15.09889 19.33312 -11.04293 +OH2 -11.02197 17.52072 -21.71569 +H1 -11.92853 17.51096 -22.08570 +H2 -10.97951 18.38576 -21.26806 +OH2 -10.70313 19.64103 -19.98271 +H1 -9.80159 19.51178 -19.62440 +H2 -10.66091 20.54054 -20.35521 +OH2 -22.50184 22.33996 -8.98796 +H1 -22.52011 22.15779 -8.02375 +H2 -23.35703 22.00386 -9.28732 +OH2 -15.91621 22.17163 -6.71924 +H1 -16.52690 21.85434 -7.40946 +H2 -15.07218 21.75881 -6.99275 +OH2 -6.09588 20.02007 -20.38841 +H1 -6.61233 19.86914 -21.21541 +H2 -5.85937 20.96074 -20.55662 +OH2 -9.93052 22.78344 -12.38148 +H1 -10.81870 22.81068 -12.77145 +H2 -9.36821 22.89974 -13.16210 +OH2 -21.82276 22.42911 -22.47959 +H1 -21.08147 23.03174 -22.34662 +H2 -22.48575 22.92906 -21.97093 +OH2 -21.24110 17.19656 -9.35438 +H1 -21.90200 17.65944 -8.79576 +H2 -21.16932 16.35849 -8.85690 +OH2 -12.47474 16.98536 -10.49600 +H1 -11.77605 17.26403 -9.87317 +H2 -12.79936 16.14398 -10.11051 +OH2 -11.73331 16.44306 -19.09421 +H1 -11.55193 16.89095 -19.94273 +H2 -11.28133 17.03711 -18.45553 +OH2 -14.88906 18.68912 -18.55785 +H1 -14.11650 19.27033 -18.39197 +H2 -15.05232 18.34758 -17.64922 +OH2 -13.92191 19.48402 -9.56884 +H1 -13.79649 19.78209 -8.64597 +H2 -13.54826 18.58544 -9.55024 +OH2 -14.05573 15.42653 -17.96413 +H1 -14.18235 16.04963 -17.22423 +H2 -13.18818 15.73863 -18.31380 +OH2 -18.08333 16.90161 -20.96376 +H1 -18.19369 17.70743 -20.42267 +H2 -17.17051 16.66311 -20.70295 +OH2 -8.12474 17.39601 -8.44465 +H1 -9.05492 17.58854 -8.68646 +H2 -7.73676 17.20519 -9.30553 +OH2 -9.36491 20.98420 -14.83135 +H1 -10.29390 20.74304 -14.72406 +H2 -8.93245 20.41683 -14.16086 +OH2 -21.42971 19.74264 -22.54128 +H1 -21.54675 20.71934 -22.49110 +H2 -22.27454 19.48355 -22.92259 +OH2 -20.72231 14.63263 -14.23098 +H1 -20.84761 14.50077 -15.19250 +H2 -21.10356 13.79879 -13.87170 +OH2 -21.93818 21.90607 -6.36571 +H1 -21.16830 21.33135 -6.29144 +H2 -22.06130 22.18434 -5.43547 +OH2 -17.23630 23.55871 -21.30094 +H1 -17.61476 23.18502 -20.49120 +H2 -16.86024 22.77948 -21.75049 +OH2 -17.73704 21.28510 -8.78095 +H1 -18.44166 21.93854 -8.97328 +H2 -17.04469 21.53339 -9.43741 +OH2 -16.07985 21.57162 -22.82909 +H1 -16.11429 21.41334 -23.79167 +H2 -15.11021 21.50377 -22.66498 +OH2 -12.26056 23.81965 -5.51786 +H1 -11.56957 23.17251 -5.71975 +H2 -12.90567 23.26685 -5.05212 +OH2 -17.29705 18.71665 -7.88506 +H1 -17.21798 18.09357 -8.63558 +H2 -17.43215 19.57484 -8.34334 +OH2 -16.98174 17.03290 -10.19502 +H1 -16.44309 17.49380 -10.86154 +H2 -17.85627 16.98963 -10.63755 +OH2 -15.61028 22.12485 -10.22904 +H1 -14.71006 21.94305 -10.54611 +H2 -15.65584 23.09702 -10.27280 +OH2 -11.20337 20.09457 -5.24715 +H1 -11.06355 19.13671 -5.29865 +H2 -10.29115 20.41015 -5.12718 +OH2 -9.91123 23.00273 -7.31548 +H1 -10.20219 23.91837 -7.26062 +H2 -8.94077 23.09441 -7.17348 +OH2 -18.96610 19.36055 -5.70958 +H1 -19.74788 18.78171 -5.83108 +H2 -18.47053 19.20095 -6.54053 +OH2 -16.34088 14.31817 -9.68159 +H1 -16.58138 15.25181 -9.85586 +H2 -17.06997 13.83953 -10.12585 +OH2 -15.04324 18.44443 -6.29301 +H1 -15.48463 18.13443 -5.47846 +H2 -15.82250 18.48919 -6.88775 +OH2 -12.48403 17.86665 -7.25085 +H1 -13.38201 17.89082 -6.86232 +H2 -12.00352 17.31943 -6.58774 +OH2 -11.01140 16.57255 -5.36779 +H1 -10.85556 15.60916 -5.45856 +H2 -11.08167 16.67441 -4.39964 +OH2 -20.99614 17.45974 -5.90115 +H1 -20.96998 16.65955 -6.46163 +H2 -20.90334 17.05479 -5.01316 +OH2 -16.20601 13.68318 -7.01959 +H1 -15.62652 12.90252 -7.12085 +H2 -16.32327 13.93104 -7.95970 +OH2 -15.67303 15.29884 -4.89586 +H1 -15.81292 14.77195 -5.71423 +H2 -16.30541 16.03751 -5.01999 +OH2 -5.53028 22.72211 -17.55039 +H1 -6.41471 22.36631 -17.31299 +H2 -5.04884 22.70294 -16.70056 +OH2 -5.48940 22.61185 -21.10158 +H1 -6.30083 23.09657 -21.37380 +H2 -5.10681 23.24644 -20.48023 +OH2 -7.25928 19.93881 -22.83096 +H1 -6.96785 20.32348 -23.66542 +H2 -7.55163 19.04357 -23.10748 +OH2 -8.02372 21.51439 -17.11003 +H1 -8.00564 20.57100 -17.33376 +H2 -8.43232 21.48013 -16.21055 +OH2 -23.47658 22.89226 -12.98688 +H1 -23.20522 22.97280 -13.91683 +H2 -22.60296 22.89765 -12.53618 +OH2 -7.27182 23.41815 -6.93903 +H1 -6.64475 22.66551 -6.91965 +H2 -7.00784 23.87623 -7.75948 +OH2 -5.63494 21.20940 -7.10010 +H1 -6.52056 20.79166 -7.22176 +H2 -5.09883 20.39637 -6.99533 +OH2 -8.09270 17.37298 -23.21973 +H1 -7.35277 16.82772 -22.87130 +H2 -8.81321 17.18104 -22.59650 +OH2 -8.18359 18.98139 -18.80691 +H1 -7.89436 18.04013 -18.75719 +H2 -7.41402 19.37055 -19.27075 +OH2 -7.85714 19.24580 -13.22886 +H1 -6.89824 19.41264 -13.38776 +H2 -7.89093 19.49492 -12.28693 +OH2 -7.55331 20.26960 -10.57262 +H1 -8.40249 20.46326 -10.13767 +H2 -7.18456 21.17108 -10.66412 +OH2 -22.96767 18.37671 -7.55432 +H1 -22.32610 18.13703 -6.85271 +H2 -23.81362 18.34051 -7.05143 +OH2 -5.55067 14.16646 -5.34931 +H1 -4.83125 13.66392 -5.76700 +H2 -5.38408 15.07441 -5.66863 +OH2 -7.57816 16.27421 -18.71371 +H1 -7.43019 15.84051 -17.84608 +H2 -8.26760 15.68101 -19.08381 +OH2 -22.10563 17.00255 -14.18669 +H1 -21.69406 16.12717 -14.04259 +H2 -21.47090 17.58430 -13.74210 +OH2 -23.52182 20.22142 -12.53776 +H1 -22.81813 20.06681 -13.19176 +H2 -23.61223 21.19150 -12.57795 +OH2 -5.85280 16.30804 -7.05458 +H1 -6.66967 16.77382 -6.78476 +H2 -6.18885 15.76840 -7.79300 +OH2 -5.89503 16.10733 -22.14021 +H1 -5.20101 15.64738 -22.62978 +H2 -5.36536 16.81591 -21.71518 +OH2 -23.05140 16.05548 -19.07512 +H1 -23.90477 16.47339 -18.89962 +H2 -22.54537 16.84578 -19.38712 +OH2 -23.71440 14.79279 -10.62989 +H1 -24.62211 14.67556 -10.27191 +H2 -23.66503 15.75037 -10.73237 +OH2 -6.83537 14.34116 -8.99704 +H1 -7.58641 14.46361 -9.60137 +H2 -6.56569 13.41731 -9.20255 +OH2 -13.56851 15.78177 -14.71484 +H1 -14.09582 15.01654 -14.42889 +H2 -12.74343 15.36056 -15.03714 +OH2 -8.49256 13.92556 -14.67422 +H1 -7.86358 14.50208 -15.16328 +H2 -9.32519 14.41939 -14.77450 +OH2 -6.71661 15.05470 -16.40502 +H1 -5.99285 14.43956 -16.64661 +H2 -6.19575 15.87465 -16.23748 +OH2 -21.08809 14.28452 -16.96491 +H1 -21.96786 14.07554 -17.30134 +H2 -20.65386 13.40148 -17.03189 +OH2 -22.42918 14.29301 -21.07593 +H1 -21.79975 14.79417 -21.63652 +H2 -22.68488 15.00946 -20.46500 +OH2 -16.41234 14.09218 -16.92067 +H1 -15.63863 14.55468 -17.28309 +H2 -16.23714 14.12016 -15.96674 +OH2 -11.19619 14.53967 -15.48359 +H1 -10.85291 14.26305 -16.34215 +H2 -11.45938 13.67201 -15.09390 +OH2 -9.58675 14.62704 -19.64441 +H1 -10.40352 15.15081 -19.54389 +H2 -9.94076 13.72198 -19.50325 +OH2 -20.55051 16.08230 -22.09997 +H1 -20.19975 15.58478 -22.86435 +H2 -19.73134 16.36805 -21.64844 +OH2 -15.42430 16.54279 -20.17695 +H1 -15.03764 15.96508 -19.49249 +H2 -15.28314 17.40494 -19.72793 +OH2 -21.10270 15.05253 -7.46951 +H1 -21.69405 14.34720 -7.11468 +H2 -20.27559 14.81197 -7.00019 +OH2 -19.06791 14.31400 -5.72666 +H1 -18.18961 13.97435 -5.97081 +H2 -19.45441 13.54531 -5.25582 +OH2 -10.57005 13.84411 -5.58426 +H1 -10.63201 13.35280 -4.73620 +H2 -9.62663 13.70362 -5.81968 +OH2 6.67964 23.84867 -17.27012 +H1 6.12682 24.65674 -17.29906 +H2 6.15498 23.29772 -17.88862 +OH2 6.23985 22.81219 -13.50815 +H1 6.04084 22.46777 -12.60967 +H2 5.71471 22.17440 -14.02297 +OH2 -1.90504 22.45692 -12.01460 +H1 -1.89749 21.60131 -11.54456 +H2 -1.35684 22.98056 -11.41317 +OH2 -4.14485 20.39815 -18.38564 +H1 -4.52988 21.23880 -18.07438 +H2 -4.83871 20.10551 -18.99843 +OH2 -3.59524 22.55291 -15.51952 +H1 -3.43925 21.62914 -15.21228 +H2 -2.73406 22.74905 -15.90776 +OH2 0.64123 17.80332 -15.47724 +H1 0.78467 18.64874 -15.95181 +H2 0.16515 17.29061 -16.16036 +OH2 8.48713 17.93062 -17.28385 +H1 8.94562 17.58618 -16.48227 +H2 9.21281 18.42302 -17.70101 +OH2 -2.93165 20.03731 -14.79200 +H1 -2.24940 19.62868 -14.22119 +H2 -2.63402 19.71831 -15.67006 +OH2 2.11293 21.70037 -15.16542 +H1 2.93778 21.22524 -14.91597 +H2 1.69962 21.04903 -15.77357 +OH2 -0.64219 16.77023 -11.42363 +H1 -0.88276 17.40321 -12.12760 +H2 -1.35451 16.95386 -10.77317 +OH2 9.90516 17.38241 -15.02015 +H1 9.18982 17.35797 -14.34517 +H2 10.51259 18.00165 -14.57629 +OH2 -1.01222 18.57284 -13.47921 +H1 -0.40355 19.15522 -12.96785 +H2 -0.37853 18.22530 -14.15134 +OH2 10.50907 16.38879 -11.48907 +H1 9.79600 16.95915 -11.13460 +H2 10.06616 16.24991 -12.34476 +OH2 2.94894 13.83297 -14.08162 +H1 2.63299 12.91351 -13.98693 +H2 2.19406 14.32313 -13.69127 +OH2 5.37827 22.73493 -19.41843 +H1 4.58346 23.08130 -19.84281 +H2 6.01246 22.71483 -20.15986 +OH2 5.45331 21.49808 -22.34760 +H1 6.29337 21.58594 -21.85999 +H2 5.71049 20.98992 -23.12677 +OH2 12.31707 22.82015 -11.02858 +H1 11.60855 22.88270 -11.69464 +H2 13.11207 22.87108 -11.60693 +OH2 8.90256 22.80978 -18.52388 +H1 8.24020 23.06172 -17.84561 +H2 9.59652 22.38427 -17.97202 +OH2 8.90075 21.33239 -9.46997 +H1 8.80262 21.93345 -8.70476 +H2 8.58024 21.87486 -10.20843 +OH2 -0.22018 23.04292 -16.46620 +H1 0.00474 22.88029 -17.40378 +H2 0.60306 22.76257 -16.02942 +OH2 1.11152 22.45657 -12.75296 +H1 1.44655 22.22799 -13.64678 +H2 0.89775 23.40728 -12.84911 +OH2 7.69887 22.21553 -20.89839 +H1 8.18641 22.52809 -20.10283 +H2 8.26943 22.57089 -21.62384 +OH2 -1.05690 23.04063 -9.20475 +H1 -1.08576 23.89019 -8.73986 +H2 -2.00548 22.78869 -9.12675 +OH2 11.61524 13.89484 -21.01476 +H1 10.71125 14.15314 -20.74259 +H2 11.95663 14.73414 -21.38260 +OH2 -0.49158 22.86785 -19.29096 +H1 -0.68983 23.50480 -19.99047 +H2 -0.92309 22.06691 -19.61228 +OH2 10.82662 19.98591 -7.15641 +H1 10.01051 20.14889 -7.65705 +H2 10.95602 19.04211 -7.36905 +OH2 0.50841 14.85638 -13.01135 +H1 -0.27347 14.83606 -13.60200 +H2 0.22512 15.57189 -12.40239 +OH2 5.32480 14.19827 -9.81706 +H1 5.87987 13.96803 -9.04583 +H2 4.46142 14.38824 -9.41803 +OH2 8.56574 18.61390 -8.57873 +H1 7.73162 18.30282 -8.16588 +H2 8.24713 19.29326 -9.19670 +OH2 9.36620 22.94527 -22.88496 +H1 9.79778 22.83801 -23.75035 +H2 10.06493 23.47297 -22.44386 +OH2 5.16698 17.37232 -22.48621 +H1 4.54626 17.14718 -21.77410 +H2 4.75460 16.92549 -23.24557 +OH2 0.63909 19.97107 -11.81321 +H1 -0.07910 20.06911 -11.15104 +H2 0.78090 20.90717 -12.08673 +OH2 0.70425 20.10086 -16.94116 +H1 -0.26899 20.01478 -17.03211 +H2 0.98157 19.79479 -17.83304 +OH2 6.11182 20.30639 -18.28554 +H1 5.83324 21.14530 -18.70743 +H2 6.81387 19.99042 -18.89058 +OH2 5.25687 20.67674 -6.94070 +H1 4.73584 19.91710 -6.59397 +H2 6.11367 20.50970 -6.50033 +OH2 6.85130 19.94386 -15.63110 +H1 6.54547 20.17060 -16.53272 +H2 7.23531 19.06639 -15.78853 +OH2 -1.62466 20.15048 -10.30118 +H1 -1.62812 20.59163 -9.44116 +H2 -2.03713 19.29028 -10.08282 +OH2 2.17768 17.12842 -23.50757 +H1 1.61247 17.19024 -22.71812 +H2 1.56354 17.40697 -24.21584 +OH2 -4.97894 17.11156 -16.30779 +H1 -4.43869 17.21055 -15.49637 +H2 -4.32070 16.90865 -16.98379 +OH2 -4.26426 18.02001 -20.98176 +H1 -3.49247 18.48567 -21.36801 +H2 -4.82583 18.78392 -20.74563 +OH2 5.99642 21.19073 -11.31395 +H1 6.70964 20.67546 -11.72425 +H2 5.68848 20.53983 -10.64869 +OH2 3.39880 17.76499 -16.14963 +H1 2.58031 17.65449 -15.63472 +H2 3.98752 17.10689 -15.72707 +OH2 -1.89226 19.27593 -17.24073 +H1 -2.67318 19.54836 -17.77471 +H2 -1.68000 18.38732 -17.58813 +OH2 1.32901 19.14205 -19.39587 +H1 2.30412 19.14613 -19.27760 +H2 1.19892 19.67204 -20.21512 +OH2 0.66132 20.31069 -21.73458 +H1 -0.06147 20.23316 -22.36836 +H2 1.36974 20.74364 -22.25487 +OH2 4.48666 20.52952 -14.19470 +H1 5.28255 20.12947 -14.60300 +H2 4.29116 19.89135 -13.48574 +OH2 -0.82758 16.61437 -17.57758 +H1 -1.38866 15.83808 -17.34698 +H2 -0.26079 16.22777 -18.25521 +OH2 3.21369 18.95339 -11.73363 +H1 2.37916 19.46288 -11.69737 +H2 3.72973 19.30344 -10.98591 +OH2 7.92267 17.57795 -21.84146 +H1 6.99362 17.53436 -22.14928 +H2 7.93344 18.39909 -21.31308 +OH2 8.17836 19.61559 -20.02340 +H1 9.05141 19.49899 -19.59757 +H2 8.22216 20.53112 -20.35754 +OH2 -3.75446 22.44365 -8.91810 +H1 -3.97058 22.17938 -8.00607 +H2 -4.62402 22.40878 -9.32976 +OH2 2.92852 22.21670 -6.73813 +H1 2.31290 21.86788 -7.40633 +H2 3.76818 21.78212 -6.99168 +OH2 12.79267 20.00788 -20.39486 +H1 12.28791 19.85057 -21.22862 +H2 13.01285 20.95330 -20.56083 +OH2 8.85604 22.70539 -12.34898 +H1 7.97888 22.80636 -12.75494 +H2 9.42603 22.71980 -13.13328 +OH2 -3.04374 22.55699 -22.34131 +H1 -2.89948 23.37912 -21.82283 +H2 -3.97334 22.39688 -22.08373 +OH2 -2.63752 17.55235 -9.68454 +H1 -3.59753 17.69611 -9.77973 +H2 -2.60068 17.00203 -8.88701 +OH2 7.14055 16.41455 -19.11346 +H1 7.28461 16.93323 -19.92201 +H2 7.57685 16.98488 -18.43641 +OH2 3.91761 18.72472 -18.62606 +H1 4.71590 19.27392 -18.47046 +H2 3.73136 18.43532 -17.69888 +OH2 5.02122 19.46050 -9.42765 +H1 5.10275 19.97069 -8.59637 +H2 5.31272 18.58446 -9.12668 +OH2 4.90094 15.29786 -17.95942 +H1 5.00634 15.54269 -17.00996 +H2 5.71664 15.70459 -18.33350 +OH2 0.78922 16.90777 -20.98260 +H1 0.65879 17.69630 -20.41947 +H2 1.69985 16.67157 -20.71206 +OH2 10.97464 17.47958 -8.52523 +H1 10.03788 17.79377 -8.54270 +H2 11.03480 17.05850 -9.39094 +OH2 9.33987 20.82560 -14.75633 +H1 8.39044 20.62702 -14.88287 +H2 9.58270 20.13859 -14.11305 +OH2 -2.72176 19.81859 -22.46470 +H1 -2.64396 20.79134 -22.36098 +H2 -3.22424 19.78231 -23.29241 +OH2 -1.95079 14.69710 -14.26912 +H1 -2.04764 14.60231 -15.23983 +H2 -2.32519 13.85011 -13.94930 +OH2 -2.60250 22.38395 -6.04567 +H1 -2.56402 21.41782 -6.01176 +H2 -2.80952 22.56310 -5.10557 +OH2 1.58303 23.56937 -21.28373 +H1 1.35010 23.16068 -20.44106 +H2 1.96782 22.82851 -21.78917 +OH2 1.10070 21.24383 -8.81790 +H1 0.39667 21.89767 -9.00844 +H2 1.81150 21.51355 -9.44416 +OH2 2.77193 21.63946 -22.85116 +H1 2.79380 21.38679 -23.79153 +H2 3.73154 21.58633 -22.62938 +OH2 6.69035 23.86321 -5.46171 +H1 7.22684 23.14389 -5.82368 +H2 5.98327 23.36844 -5.01970 +OH2 1.56338 18.68791 -7.90994 +H1 1.65995 18.07169 -8.66373 +H2 1.40995 19.54622 -8.36199 +OH2 1.84464 17.00111 -10.21368 +H1 2.40009 17.50272 -10.84560 +H2 0.98193 16.98396 -10.67639 +OH2 3.29037 22.09987 -10.18174 +H1 4.14941 21.92198 -10.59453 +H2 3.21596 23.06914 -10.25312 +OH2 7.48812 20.08994 -5.32565 +H1 7.64660 19.13159 -5.31506 +H2 8.39041 20.43515 -5.37767 +OH2 8.96455 23.04198 -7.19442 +H1 8.69213 23.96526 -7.23054 +H2 9.94313 23.11644 -7.11139 +OH2 -0.03064 19.34829 -5.68236 +H1 -0.90934 18.94625 -5.83704 +H2 0.39962 19.22695 -6.55190 +OH2 2.40863 14.33510 -9.58126 +H1 2.23576 15.27021 -9.82085 +H2 1.72407 13.86286 -10.09287 +OH2 3.78876 18.50010 -6.27020 +H1 3.39629 18.12852 -5.46044 +H2 3.00166 18.50520 -6.85658 +OH2 6.33399 17.78239 -7.23132 +H1 5.45585 17.80839 -6.80175 +H2 6.84804 17.22562 -6.61075 +OH2 8.12763 16.64354 -5.36922 +H1 8.09136 15.66287 -5.44006 +H2 7.89195 16.77893 -4.42792 +OH2 -2.11145 17.43696 -6.18009 +H1 -2.11052 16.54515 -6.57169 +H2 -2.31107 17.24699 -5.24527 +OH2 2.46139 13.65298 -6.97993 +H1 3.10940 12.91947 -6.98397 +H2 2.45407 13.89523 -7.93240 +OH2 3.45660 15.49617 -5.18782 +H1 3.17532 14.89841 -5.90870 +H2 2.70748 16.12988 -5.14126 +OH2 13.26918 22.66998 -17.55121 +H1 12.38093 22.34023 -17.28944 +H2 13.74652 22.70461 -16.70151 +OH2 13.36677 22.61034 -21.09453 +H1 12.55456 23.07738 -21.39449 +H2 13.70722 23.25073 -20.45564 +OH2 11.66281 19.91990 -22.84130 +H1 11.85878 20.32899 -23.69173 +H2 11.33774 19.03186 -23.10608 +OH2 10.78667 21.46857 -17.00199 +H1 10.77006 20.54320 -17.29446 +H2 10.35810 21.39340 -16.11617 +OH2 -4.49601 22.56792 -12.82287 +H1 -4.37256 22.82179 -13.75495 +H2 -3.56332 22.57857 -12.50199 +OH2 11.64815 23.37817 -6.93802 +H1 12.26751 22.62624 -7.00623 +H2 11.86208 23.88978 -7.74421 +OH2 13.29552 21.11997 -7.21653 +H1 12.39377 20.72678 -7.22803 +H2 13.83118 20.30174 -7.21876 +OH2 10.71573 17.39442 -23.20184 +H1 11.42240 16.82162 -22.83239 +H2 9.95818 17.21841 -22.61462 +OH2 10.68554 19.00872 -18.76454 +H1 10.94657 18.05913 -18.73898 +H2 11.44914 19.38377 -19.24723 +OH2 11.23809 19.11959 -13.35718 +H1 11.99974 19.73056 -13.42160 +H2 10.86052 19.41499 -12.49891 +OH2 11.12271 20.25224 -10.82005 +H1 10.29708 20.44458 -10.33273 +H2 11.63096 21.06115 -10.64162 +OH2 -4.45798 18.67760 -7.21857 +H1 -3.61809 18.53016 -6.73930 +H2 -4.91982 17.83877 -6.99681 +OH2 13.03488 14.23173 -5.56171 +H1 13.91431 14.15642 -5.15334 +H2 13.12557 15.08464 -6.03177 +OH2 11.28554 16.28537 -18.72713 +H1 11.40150 15.84759 -17.85676 +H2 10.58047 15.71463 -19.10462 +OH2 -3.41089 17.04723 -14.02576 +H1 -2.93299 16.19338 -13.99788 +H2 -2.70296 17.65915 -13.76332 +OH2 -5.25261 19.96666 -13.26513 +H1 -4.48831 19.76730 -13.83647 +H2 -5.04763 20.89005 -13.01974 +OH2 13.08495 16.35100 -7.28357 +H1 12.26182 16.85734 -7.46105 +H2 12.91610 15.59244 -7.87821 +OH2 12.93830 16.11208 -22.13070 +H1 13.60096 15.68495 -22.68778 +H2 13.48450 16.81016 -21.71087 +OH2 -4.64637 16.01178 -19.12881 +H1 -5.60307 16.10310 -18.97346 +H2 -4.45304 16.78875 -19.69065 +OH2 -4.67775 14.72543 -10.81019 +H1 -5.32622 14.75011 -10.08697 +H2 -5.03633 15.42677 -11.39170 +OH2 12.04856 14.31584 -8.98053 +H1 11.29903 14.24592 -9.59385 +H2 12.48159 13.45112 -9.13159 +OH2 4.98366 15.74648 -15.22924 +H1 4.60829 15.05189 -14.65997 +H2 5.79341 15.98942 -14.74192 +OH2 10.42668 14.01935 -14.62424 +H1 10.98961 14.56636 -15.21397 +H2 9.53094 14.34646 -14.87248 +OH2 12.17222 15.04917 -16.43145 +H1 12.87681 14.41826 -16.68843 +H2 12.71160 15.85411 -16.26077 +OH2 -2.25823 14.36278 -17.00069 +H1 -3.18715 14.16420 -17.25297 +H2 -1.86567 13.46594 -17.07324 +OH2 -3.60745 14.25032 -20.94784 +H1 -2.91805 14.86571 -21.27897 +H2 -3.99787 14.79458 -20.22643 +OH2 2.47038 14.08817 -16.88524 +H1 3.19801 14.61413 -17.25568 +H2 2.70349 14.06994 -15.93814 +OH2 7.89843 14.49945 -15.52074 +H1 7.79029 14.30385 -16.45381 +H2 7.42984 13.74299 -15.10348 +OH2 9.26925 14.63837 -19.64648 +H1 8.45815 15.17143 -19.53649 +H2 8.90456 13.73850 -19.49358 +OH2 -1.70750 15.99270 -22.01029 +H1 -1.43497 15.59528 -22.85920 +H2 -0.85621 16.30883 -21.64408 +OH2 3.43931 16.50339 -20.14375 +H1 3.82895 15.93189 -19.45647 +H2 3.60680 17.37282 -19.71387 +OH2 -2.18060 14.84633 -7.43172 +H1 -2.80916 14.17160 -7.11688 +H2 -1.37134 14.60169 -6.93466 +OH2 0.09412 14.13426 -5.86039 +H1 0.90258 13.95124 -6.39111 +H2 0.52126 14.20804 -4.98807 +OH2 8.17364 13.90257 -5.49665 +H1 8.09400 13.38656 -4.66109 +H2 9.08382 13.67288 -5.78331 +OH2 16.99425 22.53194 -12.04787 +H1 17.02686 21.69048 -11.55692 +H2 17.39640 23.12636 -11.39905 +OH2 14.68195 20.40722 -18.37997 +H1 14.26624 21.23664 -18.07159 +H2 14.01935 20.11888 -19.03042 +OH2 15.24816 22.56512 -15.53388 +H1 15.41905 21.64721 -15.22527 +H2 16.08635 22.76375 -15.96678 +OH2 19.22168 17.81670 -15.48167 +H1 19.44700 18.64416 -15.95591 +H2 18.78356 17.31427 -16.19829 +OH2 15.91108 20.02888 -14.80748 +H1 16.61156 19.62448 -14.25318 +H2 16.19068 19.72099 -15.69638 +OH2 20.72509 21.54087 -15.27273 +H1 21.54516 21.02349 -15.11550 +H2 20.26147 20.94107 -15.89705 +OH2 18.08839 16.77483 -11.33064 +H1 17.87039 17.46778 -11.98238 +H2 17.39682 16.91663 -10.64941 +OH2 17.74913 18.58274 -13.38972 +H1 18.39044 19.16678 -12.91889 +H2 18.35054 18.22382 -14.08887 +OH2 21.48806 13.62759 -14.16816 +H1 21.20056 12.71002 -13.97537 +H2 20.80739 14.14753 -13.69491 +OH2 18.68894 23.13792 -16.54305 +H1 18.90780 22.89418 -17.46283 +H2 19.45213 22.76922 -16.05535 +OH2 20.21206 22.47827 -12.72958 +H1 20.41055 22.28179 -13.67424 +H2 19.91973 23.41092 -12.78528 +OH2 17.74961 23.01188 -9.19975 +H1 17.73221 23.87978 -8.76573 +H2 16.79654 22.77728 -9.11460 +OH2 18.36372 22.83640 -19.36539 +H1 18.07094 23.52096 -19.98249 +H2 17.85775 22.07054 -19.66186 +OH2 19.27615 14.88998 -12.98810 +H1 18.48924 14.86339 -13.56696 +H2 19.01744 15.61835 -12.38704 +OH2 23.73159 17.73435 -22.22672 +H1 22.91073 17.38024 -21.84574 +H2 23.88715 17.11325 -22.95178 +OH2 19.48486 20.00797 -11.86002 +H1 18.79884 20.14292 -11.17161 +H2 19.68269 20.93224 -12.13542 +OH2 19.42527 20.02439 -17.07422 +H1 18.46038 19.89495 -17.19588 +H2 19.76340 19.70859 -17.94160 +OH2 17.24196 20.21043 -10.28396 +H1 17.09231 20.80972 -9.53838 +H2 16.78388 19.40838 -9.98924 +OH2 20.81668 17.38031 -23.53565 +H1 20.24595 17.30661 -22.75115 +H2 20.14829 17.51601 -24.23600 +OH2 13.94352 17.05437 -16.19219 +H1 14.64304 17.20083 -15.53972 +H2 14.42304 16.87380 -17.01743 +OH2 14.59947 18.00065 -20.98261 +H1 15.36439 18.46575 -21.38308 +H2 14.02649 18.76315 -20.76780 +OH2 21.82346 17.42662 -16.26375 +H1 20.99397 17.29798 -15.77078 +H2 22.41687 17.73272 -15.56142 +OH2 16.85423 19.19925 -17.26612 +H1 16.08742 19.52216 -17.79540 +H2 17.05010 18.32547 -17.65849 +OH2 20.31384 19.10350 -19.44392 +H1 21.28216 19.18426 -19.40980 +H2 20.06883 19.64316 -20.23180 +OH2 19.42346 20.27565 -21.70281 +H1 18.66049 20.18992 -22.28941 +H2 20.07973 20.73967 -22.26278 +OH2 22.99473 19.96250 -14.82720 +H1 23.90043 19.82778 -15.14188 +H2 23.14045 19.86743 -13.86428 +OH2 17.96922 16.58881 -17.63150 +H1 17.39988 15.82151 -17.38937 +H2 18.63268 16.14209 -18.17151 +OH2 21.89442 18.52057 -11.69267 +H1 21.23032 19.22704 -11.77397 +H2 22.62196 18.94479 -11.18859 +OH2 15.10974 22.25015 -9.06438 +H1 14.76326 22.01011 -8.18260 +H2 14.28862 22.47124 -9.52204 +OH2 21.63819 22.08940 -6.83086 +H1 20.91865 21.72479 -7.38137 +H2 22.27412 22.33084 -7.51059 +OH2 15.83376 22.52036 -22.27988 +H1 16.00593 23.34007 -21.76979 +H2 14.88986 22.40746 -22.04609 +OH2 16.18170 17.27850 -9.31781 +H1 15.57025 17.76960 -8.73966 +H2 16.33491 16.47739 -8.76531 +OH2 22.96604 18.39316 -18.49621 +H1 23.81458 18.43166 -18.00445 +H2 22.39788 18.13283 -17.72990 +OH2 23.41476 19.48483 -9.52103 +H1 22.71349 19.93034 -9.04041 +H2 24.02092 19.20274 -8.81151 +OH2 19.45660 16.98320 -21.08026 +H1 19.37072 17.75080 -20.48444 +H2 20.32997 16.65066 -20.79413 +OH2 16.14925 19.80826 -22.45554 +H1 16.20098 20.78411 -22.34894 +H2 15.64088 19.76650 -23.27901 +OH2 16.78746 14.68067 -14.23078 +H1 16.76014 14.56923 -15.20525 +H2 16.48524 13.80457 -13.91939 +OH2 16.25855 22.53237 -6.18004 +H1 16.64960 21.65465 -6.21538 +H2 16.01310 22.61686 -5.23686 +OH2 20.39400 23.63547 -21.34549 +H1 20.11894 23.25707 -20.50055 +H2 20.81241 22.88232 -21.79699 +OH2 19.97892 21.30920 -8.89630 +H1 19.25964 21.95757 -9.05159 +H2 20.71320 21.67065 -9.43577 +OH2 21.43338 21.59102 -23.02402 +H1 21.12646 21.70473 -23.94657 +H2 22.20956 21.02623 -23.19434 +OH2 20.33954 18.77220 -7.88279 +H1 20.40416 18.06342 -8.55899 +H2 20.16920 19.56868 -8.42858 +OH2 20.51558 16.92294 -10.01531 +H1 21.07551 17.39953 -10.67215 +H2 19.66036 16.88512 -10.48931 +OH2 22.36540 22.22647 -9.85695 +H1 22.68305 21.96204 -10.73537 +H2 22.15098 23.17451 -10.00131 +OH2 18.70914 19.35563 -5.70828 +H1 17.98024 18.70651 -5.81405 +H2 19.23427 19.19728 -6.52230 +OH2 21.57797 14.37993 -9.86076 +H1 21.16732 15.27173 -9.86183 +H2 20.85768 13.83559 -10.23514 +OH2 22.63450 18.67875 -6.30206 +H1 22.27454 18.35047 -5.46342 +H2 21.82179 18.68679 -6.84645 +OH2 16.82097 17.32813 -5.88235 +H1 16.90917 16.57117 -6.49013 +H2 16.77487 16.85399 -5.03516 +OH2 21.92120 13.84578 -7.16193 +H1 22.11607 12.91227 -7.24002 +H2 21.75520 14.09459 -8.09335 +OH2 22.07793 15.34877 -4.88635 +H1 21.99713 14.82647 -5.71863 +H2 21.38024 16.02276 -5.01835 +OH2 14.38023 22.60092 -12.78847 +H1 14.45129 22.87750 -13.71805 +H2 15.32486 22.62252 -12.51021 +OH2 14.72525 18.61388 -7.21365 +H1 15.47918 18.32658 -6.65944 +H2 14.11017 17.85905 -7.08130 +OH2 15.37990 16.96901 -13.61329 +H1 15.88652 16.14069 -13.77107 +H2 16.11182 17.60564 -13.50835 +OH2 13.79378 19.98489 -13.06816 +H1 14.50711 19.88484 -13.72929 +H2 13.91388 20.93605 -12.84777 +OH2 14.19269 16.12396 -19.01212 +H1 13.21749 16.14709 -18.97990 +H2 14.39195 16.83507 -19.65494 +OH2 16.60383 14.34333 -16.98084 +H1 15.68206 14.13155 -17.25059 +H2 17.01625 13.45707 -17.08119 +OH2 15.20006 14.26403 -20.85430 +H1 15.85616 14.86851 -21.26402 +H2 14.84935 14.83537 -20.13757 +OH2 21.18610 14.08132 -16.86297 +H1 22.09640 14.03539 -17.18124 +H2 21.31582 14.04343 -15.88856 +OH2 17.03753 15.98503 -22.05261 +H1 17.32885 15.57539 -22.89123 +H2 17.87868 16.34516 -21.69947 +OH2 21.98552 16.32555 -20.06712 +H1 21.89392 15.70866 -19.32318 +H2 22.27821 17.13935 -19.60627 +OH2 16.62131 15.10195 -7.65446 +H1 16.01613 14.48441 -7.20347 +H2 17.46623 14.81681 -7.23019 +OH2 18.50143 14.17124 -5.96082 +H1 19.12035 13.45694 -5.74443 +H2 17.79145 14.03372 -5.29700 +OH2 -11.79110 -13.87229 1.76052 +H1 -11.98985 -12.92825 1.58969 +H2 -12.48114 -14.30020 1.22013 +OH2 -13.06006 -14.76122 5.65528 +H1 -12.84087 -15.21326 6.49502 +H2 -13.50260 -15.48380 5.17297 +OH2 -20.88214 -15.22173 6.87306 +H1 -20.94237 -16.06938 7.35056 +H2 -19.94521 -15.01054 6.98464 +OH2 -9.14951 -11.12049 3.60598 +H1 -9.67398 -11.92651 3.71521 +H2 -8.98828 -10.84796 4.53416 +OH2 -19.64370 -10.55795 5.32416 +H1 -19.85830 -11.47104 5.02235 +H2 -18.72927 -10.70293 5.61156 +OH2 -23.05117 -16.91244 0.91278 +H1 -23.61139 -16.25261 1.33827 +H2 -23.70728 -17.53348 0.55573 +OH2 -22.34622 -15.07168 3.39926 +H1 -22.14247 -16.01189 3.57803 +H2 -21.83574 -14.90159 2.60236 +OH2 -12.09340 -7.04781 4.25507 +H1 -11.81001 -7.86536 4.69306 +H2 -12.73016 -6.70897 4.89965 +OH2 -14.70810 -12.27971 5.90762 +H1 -14.32019 -13.08889 5.52556 +H2 -13.95395 -12.00029 6.46530 +OH2 -5.82296 -20.78474 6.65543 +H1 -5.61069 -19.97631 7.14968 +H2 -5.38146 -20.61070 5.80421 +OH2 -11.46879 -17.98375 5.94597 +H1 -11.24845 -18.93310 6.05004 +H2 -11.64753 -17.94925 4.98489 +OH2 -17.99003 -19.86078 3.35281 +H1 -17.94644 -18.99549 2.89412 +H2 -18.47599 -20.37131 2.66911 +OH2 -10.34684 -19.59481 1.54507 +H1 -9.86207 -19.94203 2.33320 +H2 -9.61529 -19.19245 1.04325 +OH2 -21.79144 -17.69749 3.97689 +H1 -21.05412 -18.17422 4.40657 +H2 -21.67712 -18.00606 3.05544 +OH2 -16.77971 -16.00394 3.63691 +H1 -15.94524 -16.43869 3.91175 +H2 -17.15748 -16.66659 3.01684 +OH2 -5.57208 -19.19463 9.02685 +H1 -6.12363 -18.45464 8.70355 +H2 -6.25654 -19.69628 9.50148 +OH2 -19.34726 -20.93327 7.41446 +H1 -19.64116 -20.37302 6.66944 +H2 -20.08505 -20.78700 8.04995 +OH2 -12.20079 -11.29751 0.84423 +H1 -12.40915 -11.29372 -0.10292 +H2 -12.44478 -10.38990 1.10292 +OH2 -16.81506 -13.15372 7.42658 +H1 -17.37424 -12.41484 7.74828 +H2 -16.11050 -12.68455 6.93403 +OH2 -9.11551 -20.19698 3.87220 +H1 -9.43333 -20.89056 4.46505 +H2 -8.60889 -19.62613 4.48647 +OH2 -19.79384 -19.19205 5.29777 +H1 -19.23563 -18.58474 5.83000 +H2 -19.12761 -19.50840 4.64479 +OH2 -18.42461 -11.10935 8.52033 +H1 -18.45003 -10.13527 8.40803 +H2 -19.35390 -11.26615 8.78480 +OH2 -22.54788 -11.66680 -0.82383 +H1 -23.52282 -11.72400 -0.80230 +H2 -22.37449 -10.80130 -0.43136 +OH2 -8.89096 -9.78578 6.05378 +H1 -9.85875 -9.78321 6.23525 +H2 -8.71747 -8.82695 5.93620 +OH2 -8.13944 -21.57602 7.95121 +H1 -8.92759 -21.63358 7.39046 +H2 -7.44562 -21.32944 7.29675 +OH2 -15.82676 -23.30026 4.43777 +H1 -15.88271 -24.26656 4.44853 +H2 -16.62950 -23.04310 4.94195 +OH2 -7.76796 -11.81387 9.57827 +H1 -7.85143 -12.39770 8.79217 +H2 -7.65770 -10.93332 9.16105 +OH2 -13.27330 -14.80831 -0.38456 +H1 -13.94842 -14.16602 -0.68698 +H2 -12.64613 -14.80661 -1.13084 +OH2 -13.15962 -16.06178 -3.85677 +H1 -12.55199 -15.89544 -3.11176 +H2 -12.61998 -16.69118 -4.37887 +OH2 -5.97722 -15.21666 7.83503 +H1 -6.72577 -14.58541 7.75701 +H2 -5.44072 -14.94841 7.05536 +OH2 -9.71799 -14.56570 0.17147 +H1 -10.40004 -14.33629 0.84638 +H2 -9.11599 -15.12143 0.71079 +OH2 -10.05463 -16.53455 9.59475 +H1 -10.14014 -15.80779 10.23993 +H2 -10.73354 -16.27801 8.93589 +OH2 -18.21347 -14.02341 2.31801 +H1 -18.50201 -14.40446 1.46172 +H2 -17.67038 -14.74722 2.69452 +OH2 -16.69932 -10.45299 4.96258 +H1 -16.79948 -10.67602 4.02414 +H2 -16.00349 -11.07860 5.25140 +OH2 -17.95716 -15.27043 6.04807 +H1 -17.48759 -15.38238 5.19333 +H2 -17.50538 -14.49071 6.43326 +OH2 -11.54796 -9.57651 6.48763 +H1 -11.71884 -8.93472 7.20623 +H2 -11.91233 -10.40703 6.86676 +OH2 -16.77209 -10.78905 10.68731 +H1 -17.39992 -10.15708 11.10572 +H2 -17.31465 -11.07026 9.91928 +OH2 -11.10447 -15.34322 -2.06572 +H1 -10.54629 -15.00254 -1.33030 +H2 -10.57959 -15.03491 -2.84620 +OH2 -19.91403 -14.85757 10.12080 +H1 -19.88221 -14.04021 10.65157 +H2 -20.86914 -14.88053 9.89650 +OH2 -12.66180 -8.59349 1.17475 +H1 -12.87161 -8.06833 1.96090 +H2 -13.42799 -8.42314 0.59140 +OH2 -18.69850 -8.99025 11.36726 +H1 -18.80610 -8.71242 10.43739 +H2 -19.63646 -9.13563 11.63810 +OH2 -7.66820 -23.64585 -2.76320 +H1 -8.28979 -23.27292 -2.10422 +H2 -7.10742 -22.86277 -2.96005 +OH2 -19.11250 -14.87095 -0.24736 +H1 -19.66782 -14.23966 -0.75088 +H2 -19.63967 -15.67808 -0.29831 +OH2 -5.82363 -9.41234 -4.10431 +H1 -5.81111 -8.65219 -3.48985 +H2 -4.91741 -9.77222 -3.97362 +OH2 -23.00110 -12.61313 8.71848 +H1 -23.53404 -12.81847 7.93867 +H2 -22.88296 -13.50138 9.10395 +OH2 -23.23041 -9.69615 5.46688 +H1 -22.32969 -10.00216 5.30366 +H2 -23.09575 -9.16103 6.26847 +OH2 -5.14452 -8.91294 11.55063 +H1 -5.31864 -9.87120 11.47031 +H2 -6.04607 -8.59956 11.79396 +OH2 -14.37171 -9.57715 10.04286 +H1 -14.39112 -8.73484 10.54813 +H2 -15.23187 -9.97025 10.31306 +OH2 -13.33371 -5.49250 -0.15346 +H1 -13.76905 -5.58300 -1.01962 +H2 -13.71998 -4.67023 0.19481 +OH2 -20.07783 -7.07781 1.90602 +H1 -19.94496 -7.40870 2.82100 +H2 -20.66086 -7.78130 1.54610 +OH2 -10.85486 -6.51752 -3.04460 +H1 -10.32919 -7.10498 -3.62727 +H2 -10.63952 -6.86964 -2.16706 +OH2 -11.03135 -6.93634 -0.17440 +H1 -11.85666 -6.39589 -0.21752 +H2 -11.43299 -7.72896 0.24505 +OH2 -8.03039 -17.66370 11.67177 +H1 -8.75739 -17.31548 11.13204 +H2 -7.99722 -18.59226 11.37267 +OH2 -20.99291 -11.04688 9.62368 +H1 -20.73827 -11.60539 10.38481 +H2 -21.76183 -11.55338 9.26650 +OH2 -18.22754 -22.84831 5.84170 +H1 -19.05286 -22.84786 5.30398 +H2 -18.49959 -22.17198 6.49914 +OH2 -13.63549 -22.85829 9.43668 +H1 -13.44604 -23.71178 9.83403 +H2 -14.57925 -22.95225 9.19450 +OH2 -10.46236 -19.23643 10.09330 +H1 -11.15301 -19.32714 10.78853 +H2 -10.52147 -18.29216 9.84598 +OH2 -9.58706 -14.66455 -4.18839 +H1 -9.72386 -14.62039 -5.15413 +H2 -8.63200 -14.46667 -4.12802 +OH2 -13.96704 -20.59899 -3.37350 +H1 -14.54553 -20.79609 -2.61207 +H2 -14.33705 -21.22404 -4.03401 +OH2 -18.16153 -17.78208 7.01199 +H1 -18.88566 -17.70255 7.67271 +H2 -18.09127 -16.84933 6.70155 +OH2 -18.08060 -17.61577 1.83449 +H1 -19.05631 -17.71706 1.73447 +H2 -17.81202 -17.90613 0.93289 +OH2 -12.71319 -17.28587 0.71406 +H1 -12.94910 -16.41121 0.33639 +H2 -12.01514 -17.58708 0.09599 +OH2 -13.58556 -17.11043 11.84699 +H1 -14.10553 -17.86626 12.19781 +H2 -12.75363 -17.22133 12.34486 +OH2 -11.74725 -17.86046 3.23769 +H1 -12.20392 -17.42349 2.48811 +H2 -11.33839 -18.59845 2.73935 +OH2 -20.38274 -17.56080 8.56713 +H1 -20.47709 -17.09460 9.40778 +H2 -20.93298 -18.35032 8.70733 +OH2 -17.21870 -20.28329 -4.71572 +H1 -17.59200 -20.39609 -3.81737 +H2 -17.78385 -19.55501 -5.04635 +OH2 -23.03945 -20.06824 2.12500 +H1 -22.82905 -20.30745 3.05399 +H2 -22.86133 -20.90023 1.65985 +OH2 -22.41398 -19.46587 -1.56689 +H1 -21.88589 -18.86753 -2.13356 +H2 -23.13604 -19.67942 -2.18094 +OH2 -12.37343 -16.27903 7.83149 +H1 -12.02826 -16.90178 7.14591 +H2 -13.00283 -16.87019 8.29739 +OH2 -15.19760 -20.12866 2.87755 +H1 -16.12349 -20.15436 3.19722 +H2 -14.72145 -20.55646 3.61715 +OH2 -20.65808 -18.26607 1.42372 +H1 -21.49627 -17.98192 1.00189 +H2 -20.56345 -19.18196 1.10380 +OH2 -17.47110 -18.49011 -0.66381 +H1 -16.49822 -18.50491 -0.66295 +H2 -17.68585 -17.99914 -1.49118 +OH2 -11.29183 -20.71509 6.16899 +H1 -11.82515 -20.69084 6.98988 +H2 -11.93079 -21.09895 5.54403 +OH2 -18.08435 -17.37500 -3.07137 +H1 -18.64985 -17.65030 -3.81673 +H2 -17.32927 -16.97546 -3.54913 +OH2 -7.82979 -5.29573 12.60672 +H1 -7.56773 -4.91939 11.74187 +H2 -7.06032 -5.05351 13.15925 +OH2 -20.26094 -12.63181 11.85529 +H1 -19.61181 -12.60484 12.58346 +H2 -21.10388 -12.65197 12.34945 +OH2 -14.49661 -17.23023 4.72786 +H1 -13.84340 -17.80905 4.31028 +H2 -14.84828 -17.80723 5.43972 +OH2 -19.36846 -20.90944 1.21201 +H1 -20.02752 -21.59895 1.45201 +H2 -18.78994 -21.40168 0.61670 +OH2 -15.56615 -18.59734 6.95740 +H1 -16.47189 -18.22560 7.02674 +H2 -15.12858 -18.26306 7.76736 +OH2 -15.13209 -12.85719 -1.16817 +H1 -15.88152 -13.28076 -1.64158 +H2 -15.55031 -12.66403 -0.29409 +OH2 -8.02493 -13.43614 7.36483 +H1 -7.45892 -12.90082 6.77081 +H2 -8.80896 -13.62358 6.80021 +OH2 -11.38971 -20.03172 -2.94009 +H1 -12.35840 -20.11741 -3.11750 +H2 -11.32639 -19.17489 -2.47792 +OH2 -13.61487 -12.39485 9.94020 +H1 -13.54817 -12.77908 10.82162 +H2 -13.91088 -11.48718 10.12112 +OH2 -10.76367 -17.96790 -1.16754 +H1 -9.83881 -18.11607 -0.89222 +H2 -10.72193 -17.08638 -1.58593 +OH2 -19.66053 -13.14837 4.56536 +H1 -19.18606 -13.45098 3.76564 +H2 -19.90583 -13.98212 4.98759 +OH2 -13.10745 -11.26012 -2.07910 +H1 -13.48984 -10.38603 -1.85218 +H2 -13.84323 -11.86612 -1.83745 +OH2 -22.61435 -15.05859 9.98715 +H1 -22.76873 -15.36953 10.89547 +H2 -23.50081 -15.18871 9.57172 +OH2 -15.75233 -15.28921 12.07498 +H1 -16.39057 -15.68165 11.44829 +H2 -14.93543 -15.77707 11.84490 +OH2 -11.52045 -9.88530 9.92465 +H1 -12.48314 -9.78234 9.81343 +H2 -11.42836 -9.66385 10.87818 +OH2 -5.97527 -17.55055 -1.60021 +H1 -6.43705 -17.77033 -2.44611 +H2 -5.71805 -16.62992 -1.83155 +OH2 -5.54752 -11.76603 11.14906 +H1 -6.46537 -11.69608 10.80727 +H2 -5.07149 -11.95555 10.30987 +OH2 -10.15730 -14.17301 5.68031 +H1 -11.11486 -14.25951 5.52114 +H2 -9.82632 -14.94527 5.17793 +OH2 -17.54251 -9.82347 1.95777 +H1 -17.37967 -8.91641 1.62944 +H2 -18.50713 -9.86464 1.92558 +OH2 -21.94430 -15.10123 -3.49731 +H1 -21.25569 -14.55718 -3.05563 +H2 -22.72214 -14.77569 -3.02620 +OH2 -16.45817 -12.20112 1.12392 +H1 -16.75987 -11.32403 1.43692 +H2 -17.07046 -12.78947 1.61069 +OH2 -15.58993 -8.00155 7.84191 +H1 -14.94074 -7.29671 7.66709 +H2 -15.07359 -8.61187 8.39875 +OH2 -17.49421 -7.13778 0.98993 +H1 -18.44130 -6.99370 1.20504 +H2 -17.09924 -6.29725 1.31221 +OH2 -12.44034 -12.01168 7.49326 +H1 -12.81641 -12.18939 8.38718 +H2 -11.85592 -12.77381 7.38534 +OH2 -9.71426 -10.85332 -3.24103 +H1 -9.42186 -11.34509 -2.43532 +H2 -10.59824 -11.23235 -3.37083 +OH2 -9.49259 -7.69148 9.82538 +H1 -10.31665 -8.14878 9.56472 +H2 -9.47514 -6.93063 9.20674 +OH2 -5.79594 -6.87793 -2.93160 +H1 -5.63365 -6.58543 -3.83139 +H2 -6.33821 -6.13661 -2.57863 +OH2 -21.28808 -20.46678 9.27220 +H1 -22.25517 -20.48245 9.23539 +H2 -21.12718 -21.17751 9.91325 +OH2 -8.85723 -12.25079 -1.05845 +H1 -9.26246 -13.03634 -0.63536 +H2 -7.91152 -12.48762 -0.97247 +OH2 -21.72960 -8.59132 7.63868 +H1 -21.39152 -9.42509 8.00561 +H2 -21.82922 -8.05943 8.43502 +OH2 -15.91655 -9.93988 -4.89528 +H1 -15.89627 -10.80759 -5.34621 +H2 -16.39361 -10.17077 -4.07101 +OH2 -17.11758 -10.30600 -2.44875 +H1 -16.73993 -10.85824 -1.75217 +H2 -16.99182 -9.40031 -2.08765 +OH2 -20.65068 -13.23438 -1.93807 +H1 -21.38110 -12.75319 -1.47708 +H2 -20.23358 -12.46727 -2.37777 +OH2 -12.56088 -20.47170 8.63080 +H1 -11.75385 -20.37645 9.16535 +H2 -12.92228 -21.33521 8.93721 +OH2 -11.70289 -21.13342 -0.31175 +H1 -11.62740 -20.70396 -1.18479 +H2 -11.24581 -20.49346 0.27771 +OH2 -14.03510 -8.72685 -1.52151 +H1 -14.96250 -8.40848 -1.45106 +H2 -13.74338 -8.21719 -2.29218 +OH2 -14.80743 -19.05756 0.34499 +H1 -14.07530 -18.41727 0.47097 +H2 -15.01350 -19.28523 1.27583 +OH2 -13.92118 -18.10353 9.16122 +H1 -13.79865 -17.92427 10.11256 +H2 -13.52030 -18.99452 9.04980 +OH2 -13.80457 -21.99131 1.22513 +H1 -14.08624 -21.19509 1.71767 +H2 -13.11636 -21.62512 0.62253 +OH2 -16.57743 -7.77634 -1.50369 +H1 -16.63448 -6.92561 -1.99534 +H2 -16.97802 -7.51846 -0.64280 +OH2 -18.11639 -20.78128 -2.14167 +H1 -18.21565 -20.01136 -1.54760 +H2 -17.22377 -21.08506 -1.87062 +OH2 -7.96322 -20.15213 10.23614 +H1 -8.90331 -19.85560 10.23928 +H2 -8.01365 -20.70652 9.42558 +OH2 -9.38975 -16.49245 4.21777 +H1 -10.24201 -16.92095 4.01399 +H2 -8.94567 -17.18912 4.74829 +OH2 -19.77502 -10.92180 -3.23697 +H1 -18.98604 -10.49064 -2.85997 +H2 -19.34729 -11.44955 -3.94158 +OH2 -21.67974 -17.85459 -3.66255 +H1 -21.75318 -16.88495 -3.57746 +H2 -22.34502 -18.07092 -4.32303 +OH2 -8.26101 -7.12751 5.79620 +H1 -8.32733 -6.43425 5.10055 +H2 -7.29310 -7.09026 5.98904 +OH2 -20.68167 -23.04802 4.70951 +H1 -20.81260 -22.93625 3.74208 +H2 -20.89424 -23.98769 4.81093 +OH2 -21.74798 -8.96768 0.77782 +H1 -22.46314 -8.64014 1.34933 +H2 -21.81199 -8.41789 -0.02610 +OH2 -22.09185 -6.02705 12.40773 +H1 -21.50088 -6.19410 13.17426 +H2 -22.62499 -6.82929 12.44522 +OH2 -18.18417 -7.79407 13.78324 +H1 -17.33752 -8.19722 14.01508 +H2 -18.34825 -8.20187 12.90754 +OH2 -13.77921 -8.26223 -4.71729 +H1 -14.59710 -8.80873 -4.80085 +H2 -13.11531 -8.90820 -5.00398 +OH2 -11.46488 -9.30191 12.57599 +H1 -11.71826 -10.11902 13.06262 +H2 -10.73892 -8.96147 13.13789 +OH2 -9.40941 -8.41530 -4.43368 +H1 -9.48024 -9.27431 -3.95943 +H2 -8.51482 -8.46032 -4.79871 +OH2 -22.81495 -12.82522 13.02411 +H1 -22.65552 -13.77815 12.86630 +H2 -23.76057 -12.75598 12.82504 +OH2 -18.37278 -12.73850 -4.70676 +H1 -18.03451 -13.23769 -3.93594 +H2 -17.54683 -12.64631 -5.22568 +OH2 -16.09323 -12.51348 12.69171 +H1 -16.26936 -12.04708 11.84586 +H2 -15.86619 -13.41846 12.39232 +OH2 -12.44912 -11.19380 -4.76829 +H1 -12.81413 -11.26084 -3.86199 +H2 -12.59429 -12.11568 -5.08637 +OH2 -10.34420 -12.52788 10.27441 +H1 -9.44572 -12.19842 10.07991 +H2 -10.88213 -11.74355 10.06245 +OH2 -22.13747 -15.51164 12.73182 +H1 -21.35597 -16.01254 12.46288 +H2 -21.99967 -15.44374 13.70272 +OH2 -17.20462 -14.18446 -2.46362 +H1 -17.74446 -14.63864 -1.79142 +H2 -16.82784 -14.93565 -2.96976 +OH2 -17.69843 -16.44935 10.22861 +H1 -18.47638 -15.85415 10.12835 +H2 -17.08973 -16.08665 9.54232 +OH2 -15.93227 -16.03402 -4.12828 +H1 -15.93717 -15.74216 -5.06357 +H2 -14.96628 -16.12788 -3.97927 +OH2 -12.70170 -13.91847 13.33096 +H1 -11.98038 -14.41325 12.92152 +H2 -13.08849 -14.58955 13.92390 +OH2 -6.94748 -13.90803 -4.52065 +H1 -6.93323 -14.14336 -5.47063 +H2 -7.09768 -12.93882 -4.60494 +OH2 -17.26467 -18.99397 10.99929 +H1 -17.18441 -19.54027 10.19043 +H2 -17.40844 -18.09651 10.61646 +OH2 -16.94118 -20.50429 8.64298 +H1 -16.41622 -20.02495 7.97398 +H2 -17.81096 -20.57589 8.19083 +OH2 -15.78735 -15.34687 8.71445 +H1 -14.83361 -15.28039 8.60778 +H2 -16.10849 -14.52656 8.28247 +OH2 -11.32151 -17.45928 13.54366 +H1 -11.12498 -18.40692 13.60672 +H2 -10.43825 -17.07064 13.46500 +OH2 -9.81859 -14.68544 11.83132 +H1 -10.10623 -13.87978 11.33902 +H2 -8.84474 -14.61779 11.72631 +OH2 -18.92339 -18.39261 13.19900 +H1 -19.75700 -18.87719 13.02968 +H2 -18.46385 -18.48203 12.33963 +OH2 -16.31882 -23.17922 8.81061 +H1 -16.48026 -22.21055 8.85761 +H2 -17.16011 -23.48073 8.44535 +OH2 -15.02955 -19.30340 12.54075 +H1 -15.50019 -19.61026 13.33794 +H2 -15.79776 -19.21423 11.93347 +OH2 -12.34740 -19.89839 11.90807 +H1 -13.30392 -19.86670 12.11505 +H2 -12.04531 -20.65596 12.43480 +OH2 -10.68460 -21.61596 13.69687 +H1 -11.24770 -22.41663 13.72881 +H2 -10.90940 -21.16787 14.54071 +OH2 -21.03372 -20.15808 12.85078 +H1 -20.86351 -20.94278 12.29751 +H2 -20.90571 -20.54038 13.74709 +OH2 -15.36245 -22.25343 13.72000 +H1 -15.51632 -22.70916 12.88823 +H2 -16.10826 -21.61700 13.77109 +OH2 -16.14049 -5.38424 -2.84838 +H1 -15.19135 -5.60333 -2.93574 +H2 -16.22571 -4.68730 -3.51488 +OH2 -22.28472 -10.42924 -4.37335 +H1 -21.52977 -10.58134 -3.76161 +H2 -22.54226 -11.34501 -4.60256 +OH2 -22.92348 -7.73106 3.33032 +H1 -23.37657 -8.37990 3.89210 +H2 -22.58403 -7.12107 4.00395 +OH2 -5.62188 -6.95817 6.39878 +H1 -5.52523 -6.98666 7.37070 +H2 -4.72258 -6.78422 6.10233 +OH2 -5.96375 -7.13281 9.20051 +H1 -6.55769 -7.87592 8.96268 +H2 -5.38666 -7.58480 9.83602 +OH2 -7.52506 -11.37059 13.99165 +H1 -8.36839 -11.26771 14.47555 +H2 -7.01138 -10.61689 14.34917 +OH2 -6.22974 -13.03635 -0.62820 +H1 -5.35880 -12.62733 -0.67149 +H2 -6.09773 -13.70341 0.08779 +OH2 -5.73124 -14.91976 1.26312 +H1 -6.56336 -15.36179 1.54228 +H2 -5.20140 -14.92821 2.08902 +OH2 -5.77345 -12.11785 6.42007 +H1 -5.19470 -12.78655 5.99669 +H2 -5.41845 -11.28421 6.03604 +OH2 -7.60942 -9.28001 8.50772 +H1 -8.37117 -8.83646 8.92971 +H2 -7.95905 -9.51619 7.62363 +OH2 -5.47124 -14.98093 -2.47306 +H1 -5.96243 -14.71443 -3.28305 +H2 -5.85159 -14.34978 -1.83571 +OH2 -7.16641 -17.87086 -4.01275 +H1 -7.22414 -17.39800 -4.85053 +H2 -7.45199 -18.76615 -4.30216 +OH2 -8.12744 -16.20045 1.75788 +H1 -8.15863 -17.12455 1.44792 +H2 -8.53139 -16.26719 2.65131 +OH2 -23.22680 -14.13291 5.83797 +H1 -23.07238 -14.39146 4.90237 +H2 -22.36704 -14.39769 6.22701 +OH2 -7.05155 -14.46747 11.64297 +H1 -6.41024 -15.18861 11.49192 +H2 -6.62471 -13.71197 11.21128 +OH2 -5.43587 -16.78776 11.52819 +H1 -6.36408 -17.10613 11.58157 +H2 -4.97179 -17.63055 11.72605 +OH2 -7.96553 -20.32027 -4.89779 +H1 -7.39175 -20.87480 -4.33228 +H2 -8.75216 -20.87488 -5.03177 +OH2 -8.16438 -18.55925 0.03801 +H1 -7.83437 -19.48788 0.07647 +H2 -7.43209 -18.14857 -0.46326 +OH2 -7.86566 -18.40257 5.56549 +H1 -6.90421 -18.26557 5.41401 +H2 -7.90773 -18.20916 6.51983 +OH2 -7.56609 -17.42937 8.21961 +H1 -8.38977 -17.11227 8.63154 +H2 -7.06191 -16.59755 8.09740 +OH2 -23.04029 -18.89398 11.33647 +H1 -22.35136 -19.30747 11.88998 +H2 -23.84392 -19.01550 11.88298 +OH2 -4.85569 -23.10573 13.69526 +H1 -5.08808 -24.00469 13.43999 +H2 -5.23140 -22.58371 12.95274 +OH2 -7.46604 -21.24333 0.12920 +H1 -7.42982 -21.72741 0.98024 +H2 -8.14716 -21.76896 -0.34193 +OH2 -22.15579 -20.68721 4.65729 +H1 -21.69495 -21.53349 4.80897 +H2 -21.55182 -20.05848 5.08173 +OH2 -22.99362 -17.46736 6.48634 +H1 -22.61686 -17.53580 5.59063 +H2 -23.22455 -16.53488 6.53887 +OH2 -5.94669 -21.53444 11.74827 +H1 -6.76207 -21.00235 11.79816 +H2 -6.12573 -22.04686 10.93753 +OH2 -6.01589 -21.53557 -3.26744 +H1 -5.43041 -22.07588 -3.84637 +H2 -5.36682 -20.92420 -2.86463 +OH2 -23.09696 -21.75690 -0.25000 +H1 -24.02614 -21.77415 -0.53967 +H2 -22.80893 -20.87480 -0.58392 +OH2 -23.65896 -22.29694 8.60034 +H1 -24.52213 -22.72523 8.64621 +H2 -23.63256 -21.99212 7.68665 +OH2 -21.26828 -9.30980 12.13455 +H1 -21.72072 -9.93336 11.54790 +H2 -21.63033 -9.54588 13.01041 +OH2 -18.26177 -8.36459 8.63082 +H1 -18.57134 -7.47691 8.35655 +H2 -17.31722 -8.27986 8.39286 +OH2 -14.27977 -7.17712 11.39653 +H1 -14.13949 -7.49995 12.31423 +H2 -13.43766 -6.70058 11.24065 +OH2 -11.96241 -5.74932 10.98201 +H1 -11.26474 -6.32621 10.64022 +H2 -11.54216 -5.42894 11.81073 +OH2 -6.71045 -23.26095 9.54579 +H1 -7.34863 -22.69838 9.04854 +H2 -6.63123 -23.99223 8.89029 +OH2 -21.18907 -5.15458 8.71694 +H1 -22.05635 -4.77968 8.46000 +H2 -21.27364 -5.18423 9.67692 +OH2 -18.61921 -5.72536 7.89286 +H1 -19.55154 -5.51379 8.13407 +H2 -18.55809 -5.30332 7.01515 +OH2 -13.84441 -5.89448 6.84894 +H1 -14.52666 -5.52258 6.25287 +H2 -13.74537 -5.16970 7.50097 +OH2 -11.65570 -7.21250 7.92214 +H1 -12.43437 -6.73781 7.57388 +H2 -10.94804 -6.54827 7.80074 +OH2 -9.38023 -5.68990 7.88957 +H1 -9.11600 -4.75017 7.78390 +H2 -8.92704 -6.10543 7.12590 +OH2 -21.47777 -6.64179 5.52787 +H1 -21.69931 -7.17312 6.31735 +H2 -20.71523 -7.15054 5.17828 +OH2 -19.42894 -8.02026 4.41251 +H1 -19.60644 -8.95414 4.67934 +H2 -18.51692 -7.90705 4.74524 +OH2 -16.76977 -7.74602 5.36407 +H1 -16.72109 -8.69925 5.12502 +H2 -16.43292 -7.80613 6.28055 +OH2 -13.48324 -21.75103 4.44787 +H1 -14.24453 -22.35980 4.55511 +H2 -12.79102 -22.35068 4.13016 +OH2 -8.19976 -23.59857 4.67532 +H1 -7.63196 -23.30358 3.93552 +H2 -9.08113 -23.38084 4.32695 +OH2 -6.80136 -22.75640 2.35491 +H1 -6.22381 -23.39461 1.89901 +H2 -6.18059 -22.01271 2.54206 +OH2 -20.91330 -22.97545 1.99485 +H1 -21.64950 -23.39344 1.52897 +H2 -20.25768 -23.70815 2.07180 +OH2 -21.78145 -23.26889 -2.16274 +H1 -21.48517 -22.51931 -2.71227 +H2 -22.24720 -22.80011 -1.43904 +OH2 -16.25579 -23.09913 1.67477 +H1 -15.37415 -22.75479 1.45976 +H2 -16.17680 -23.18907 2.64038 +OH2 -10.92845 -23.24884 3.82989 +H1 -11.11777 -23.39354 2.88541 +H2 -11.38098 -24.01653 4.22103 +OH2 -9.49208 -22.78727 -0.86648 +H1 -10.33662 -22.33026 -0.68001 +H2 -9.65539 -23.66018 -0.44704 +OH2 -21.75639 -7.14679 -1.57543 +H1 -22.64888 -7.51382 -1.77685 +H2 -21.88016 -6.21316 -1.84148 +OH2 -20.17154 -21.61297 -3.80818 +H1 -19.72200 -22.36906 -4.22308 +H2 -19.49905 -21.31451 -3.15545 +OH2 -15.56668 -21.20215 -1.16401 +H1 -15.51631 -21.88169 -0.47710 +H2 -15.26552 -20.41069 -0.66408 +OH2 -13.53955 -6.13766 -3.03932 +H1 -12.56068 -6.06820 -3.06816 +H2 -13.67289 -6.79762 -3.75655 +OH2 -20.83382 -22.62863 11.41326 +H1 -21.66789 -23.10794 11.52061 +H2 -20.26316 -23.07419 12.07662 +OH2 -19.13155 -23.69632 13.40609 +H1 -18.22368 -23.43149 13.22005 +H2 -18.98308 -24.50666 13.91384 +OH2 -20.43188 -6.55716 -4.35923 +H1 -20.77599 -6.83636 -3.49465 +H2 -19.66189 -7.16262 -4.46827 +OH2 -7.71582 -7.98860 11.96548 +H1 -8.37438 -7.99592 11.23949 +H2 -7.79650 -7.06189 12.26725 +OH2 6.95796 -13.89947 1.72790 +H1 6.46724 -13.13619 2.05183 +H2 6.34472 -14.26664 1.05921 +OH2 5.63829 -14.71697 5.62863 +H1 5.90396 -15.09736 6.49137 +H2 5.25478 -15.50315 5.20000 +OH2 -1.99410 -15.21347 6.89649 +H1 -1.99219 -16.01041 7.46124 +H2 -1.04352 -15.02204 6.83770 +OH2 9.44314 -11.68508 3.85077 +H1 9.20137 -12.48471 4.35328 +H2 9.74490 -11.08853 4.55394 +OH2 -0.74534 -10.83430 5.43014 +H1 -1.00843 -11.63528 4.93079 +H2 -0.51232 -11.20032 6.27928 +OH2 -4.22826 -17.34096 0.57047 +H1 -4.62094 -16.49443 0.83469 +H2 -4.78604 -17.56287 -0.19560 +OH2 -3.83108 -15.09509 3.24991 +H1 -3.51174 -15.99015 3.50972 +H2 -3.01362 -14.67499 2.95678 +OH2 5.89422 -7.47908 4.06696 +H1 6.56846 -7.78188 3.41232 +H2 6.43303 -7.49496 4.87102 +OH2 4.24539 -12.17782 6.00824 +H1 4.56005 -12.99538 5.57602 +H2 5.02990 -12.00855 6.56895 +OH2 13.01461 -20.80914 6.67425 +H1 13.19998 -20.08977 7.31109 +H2 13.46168 -20.48414 5.87396 +OH2 7.33007 -17.97745 5.94874 +H1 7.60758 -18.90843 6.07150 +H2 7.16499 -17.96465 4.98560 +OH2 0.79840 -19.85002 3.34053 +H1 0.88305 -19.00146 2.86061 +H2 0.36199 -20.38554 2.64535 +OH2 8.52038 -19.60202 1.56219 +H1 9.01067 -19.93502 2.35282 +H2 9.24536 -19.19071 1.05667 +OH2 -2.87881 -17.54221 4.04602 +H1 -2.20584 -17.99569 4.58796 +H2 -2.63739 -17.89418 3.15995 +OH2 2.02233 -16.06848 3.72051 +H1 2.88554 -16.47088 3.96763 +H2 1.67481 -16.72427 3.07720 +OH2 13.37178 -19.22243 8.92841 +H1 12.57411 -18.66662 8.79596 +H2 13.60124 -19.02140 9.84659 +OH2 -0.62170 -20.91669 7.48729 +H1 -0.88449 -20.33393 6.74853 +H2 -1.46477 -21.06339 7.93788 +OH2 6.19186 -10.89726 1.00086 +H1 6.09344 -11.14155 0.08187 +H2 7.20368 -10.95196 1.12978 +OH2 2.15955 -13.29084 7.37603 +H1 1.64002 -12.53940 7.72728 +H2 2.90038 -12.82679 6.92546 +OH2 9.74409 -20.17621 3.90509 +H1 9.38458 -20.80820 4.54165 +H2 10.27827 -19.59665 4.48876 +OH2 -0.98065 -19.18670 5.31013 +H1 -0.37131 -18.60140 5.81318 +H2 -0.35254 -19.52078 4.62603 +OH2 0.46168 -11.26122 8.33764 +H1 0.45050 -10.28129 8.32941 +H2 -0.43032 -11.43248 8.71226 +OH2 9.80451 -9.67593 6.04201 +H1 8.82804 -9.64194 6.06458 +H2 10.03964 -8.75228 5.81937 +OH2 10.70501 -21.55890 7.99630 +H1 9.90772 -21.56791 7.44671 +H2 11.40043 -21.33239 7.33678 +OH2 3.04566 -23.32986 4.41017 +H1 3.02308 -24.29745 4.44434 +H2 2.24915 -23.07920 4.92254 +OH2 7.79203 -8.15172 2.19705 +H1 8.19197 -9.02223 1.97986 +H2 8.57333 -7.56581 2.05170 +OH2 8.88320 -10.59291 1.40068 +H1 9.35942 -11.11186 0.71616 +H2 9.16420 -11.04711 2.22871 +OH2 11.17633 -11.86415 9.59489 +H1 11.07547 -12.43823 8.80578 +H2 11.23032 -10.98091 9.17978 +OH2 5.54084 -14.85047 -0.42603 +H1 4.81844 -14.27723 -0.76272 +H2 6.15786 -14.85773 -1.18126 +OH2 5.71657 -16.11856 -3.82791 +H1 6.34436 -15.90310 -3.11209 +H2 6.25832 -16.74443 -4.35013 +OH2 12.85152 -15.33469 7.77432 +H1 12.14735 -14.66132 7.67406 +H2 13.49236 -15.02816 7.09592 +OH2 9.09341 -14.58627 0.19489 +H1 8.42384 -14.37037 0.88629 +H2 9.72408 -15.12668 0.71858 +OH2 8.80448 -16.40796 9.56388 +H1 8.91086 -15.57194 10.04167 +H2 8.07141 -16.17658 8.96164 +OH2 0.77734 -14.04843 2.36917 +H1 0.48953 -14.49982 1.56348 +H2 1.28326 -14.75756 2.82521 +OH2 0.70302 -15.11004 5.95134 +H1 1.25576 -15.37151 5.17858 +H2 1.30644 -14.48688 6.41844 +OH2 7.03689 -9.58746 6.54048 +H1 7.16392 -9.06740 7.35661 +H2 6.88770 -10.49013 6.89863 +OH2 2.05507 -10.70083 10.61699 +H1 1.37082 -10.18031 11.08710 +H2 1.53841 -11.08203 9.88235 +OH2 7.75383 -15.35618 -2.07298 +H1 8.30806 -15.02105 -1.33174 +H2 8.28291 -15.04681 -2.85100 +OH2 -1.27856 -14.87519 10.14858 +H1 -1.17335 -14.07260 10.69356 +H2 -2.24485 -14.85059 9.98362 +OH2 -0.01300 -9.03396 11.41866 +H1 -0.21925 -8.91067 10.47748 +H2 -0.91929 -9.17178 11.78586 +OH2 11.20791 -23.63173 -2.78179 +H1 10.58086 -23.27412 -2.11713 +H2 11.74478 -22.83321 -2.98271 +OH2 12.82811 -9.45942 -3.60403 +H1 13.09808 -8.51608 -3.63323 +H2 13.70443 -9.90932 -3.58879 +OH2 -4.36144 -12.45984 8.80365 +H1 -4.89287 -12.35589 7.98524 +H2 -4.19596 -13.42138 8.82386 +OH2 -4.46865 -9.85578 5.52130 +H1 -3.52639 -9.70988 5.36093 +H2 -4.64679 -9.14426 6.15377 +OH2 13.70984 -8.85206 11.45892 +H1 13.59385 -9.82415 11.36841 +H2 12.81279 -8.60959 11.78627 +OH2 4.61988 -9.73831 10.33260 +H1 4.55166 -8.83878 10.70831 +H2 3.71023 -10.07478 10.48490 +OH2 10.82511 -17.75466 11.80982 +H1 10.03102 -17.36367 11.41886 +H2 10.81178 -18.65619 11.42919 +OH2 -2.01961 -11.15514 9.48928 +H1 -1.85006 -11.54332 10.37224 +H2 -2.86622 -11.58820 9.24943 +OH2 0.61553 -22.79218 5.84296 +H1 -0.17534 -22.72375 5.26574 +H2 0.34998 -22.15571 6.53705 +OH2 5.25925 -22.84158 9.47450 +H1 5.51784 -23.74105 9.68803 +H2 4.31376 -22.95073 9.24971 +OH2 8.35381 -19.16264 9.90497 +H1 7.76910 -19.25089 10.69368 +H2 8.37235 -18.19600 9.75551 +OH2 9.26742 -14.70497 -4.20884 +H1 9.11605 -14.57609 -5.16426 +H2 10.22275 -14.50566 -4.14339 +OH2 4.90983 -20.62498 -3.38275 +H1 4.31335 -20.78921 -2.62712 +H2 4.51181 -21.22546 -4.04902 +OH2 0.60937 -17.69745 6.97460 +H1 -0.08269 -17.65493 7.66463 +H2 0.65996 -16.76376 6.68459 +OH2 0.66195 -17.57614 1.83062 +H1 -0.30062 -17.74475 1.73840 +H2 0.95936 -17.85627 0.93195 +OH2 6.15805 -17.30824 0.70347 +H1 5.91674 -16.44149 0.31166 +H2 6.86380 -17.60939 0.09373 +OH2 5.43389 -16.81037 11.75086 +H1 5.27139 -17.59869 12.29866 +H2 6.09387 -16.31555 12.28441 +OH2 7.06339 -17.88739 3.23900 +H1 6.65073 -17.43963 2.46980 +H2 7.50711 -18.61234 2.75194 +OH2 -1.68823 -17.43194 8.55703 +H1 -1.53469 -16.86156 9.32888 +H2 -2.13722 -18.20257 8.94580 +OH2 1.62955 -20.25046 -4.72465 +H1 1.28378 -20.35473 -3.81474 +H2 1.06686 -19.51583 -5.03716 +OH2 -5.03091 -20.72479 2.63786 +H1 -4.43276 -20.56987 3.39416 +H2 -4.42783 -20.77754 1.88365 +OH2 -4.23275 -19.73568 -2.10720 +H1 -3.57655 -19.31038 -2.70750 +H2 -4.77739 -18.95302 -1.90593 +OH2 6.35072 -16.25556 7.77456 +H1 6.74582 -16.86756 7.10799 +H2 5.75536 -16.87398 8.24342 +OH2 3.66783 -20.09394 2.89300 +H1 2.75908 -20.17975 3.23760 +H2 4.18803 -20.55824 3.58357 +OH2 -1.93671 -18.47053 1.63374 +H1 -2.71638 -18.20816 1.09147 +H2 -1.63800 -19.29723 1.20432 +OH2 1.35653 -18.47494 -0.63553 +H1 2.32903 -18.51789 -0.64304 +H2 1.15732 -18.04279 -1.50164 +OH2 7.62526 -20.71076 6.17243 +H1 7.06337 -20.68394 6.97451 +H2 7.02273 -21.12577 5.53578 +OH2 0.80760 -17.60782 -3.15566 +H1 0.28138 -17.72883 -3.96764 +H2 1.57216 -17.10247 -3.51548 +OH2 11.05374 -5.25575 12.57212 +H1 11.31781 -4.87203 11.71766 +H2 11.82458 -5.03150 13.13068 +OH2 -1.30237 -12.56430 11.86306 +H1 -0.64183 -12.60167 12.58037 +H2 -2.12967 -12.53532 12.38364 +OH2 4.36105 -17.21586 4.69382 +H1 5.05615 -17.72780 4.25138 +H2 4.05864 -17.84071 5.38539 +OH2 -0.58593 -20.94504 1.19364 +H1 -1.19664 -21.67429 1.42767 +H2 0.03340 -21.39723 0.60206 +OH2 3.23508 -18.60155 6.95564 +H1 2.34935 -18.20489 7.06887 +H2 3.71096 -18.33004 7.76767 +OH2 3.63353 -12.92013 -1.10239 +H1 2.84494 -13.06616 -1.64867 +H2 3.23247 -12.64471 -0.24708 +OH2 10.88008 -13.42491 7.32201 +H1 11.47578 -12.89405 6.75151 +H2 10.11046 -13.58058 6.73378 +OH2 7.48272 -20.02286 -2.96410 +H1 6.51188 -20.11407 -3.12735 +H2 7.54577 -19.17284 -2.48841 +OH2 5.05549 -12.49693 9.86890 +H1 5.63746 -12.84675 10.55283 +H2 4.98767 -11.55144 10.09763 +OH2 8.11054 -17.98648 -1.16609 +H1 9.03404 -18.13019 -0.88027 +H2 8.15388 -17.10310 -1.58056 +OH2 -1.03750 -13.40967 4.36510 +H1 -0.39874 -13.50792 3.63057 +H2 -0.72767 -14.10039 4.97274 +OH2 5.18299 -10.70804 -1.62053 +H1 5.21784 -10.54071 -2.58213 +H2 4.56982 -11.47711 -1.58386 +OH2 -4.02295 -15.15529 9.75684 +H1 -4.36465 -15.66418 10.51813 +H2 -4.68266 -15.39687 9.07635 +OH2 3.08461 -15.29006 12.13888 +H1 2.54153 -15.60664 11.39925 +H2 3.94956 -15.69970 11.92109 +OH2 7.39775 -9.90815 10.02637 +H1 6.43175 -9.81595 9.92489 +H2 7.47921 -9.68065 10.97578 +OH2 12.87116 -17.55249 -1.60779 +H1 12.41558 -17.76347 -2.45822 +H2 13.08246 -16.60814 -1.80406 +OH2 13.41520 -11.60034 11.16173 +H1 12.47488 -11.67404 10.89267 +H2 13.84588 -11.85150 10.31396 +OH2 11.47467 -9.10698 -1.23446 +H1 11.11415 -9.98968 -1.09193 +H2 11.91694 -9.22113 -2.09999 +OH2 8.76828 -14.01822 5.49561 +H1 7.80363 -14.13853 5.50205 +H2 9.05491 -14.85849 5.07940 +OH2 -2.79883 -15.15641 -3.42766 +H1 -2.18333 -14.57049 -2.95242 +H2 -3.64979 -14.98777 -2.97495 +OH2 2.39129 -12.10416 1.23772 +H1 1.59378 -11.61642 1.03399 +H2 2.02488 -12.85240 1.74948 +OH2 6.49768 -12.07576 7.60248 +H1 5.96068 -12.29405 8.39640 +H2 7.30406 -12.57126 7.83114 +OH2 9.15412 -10.94312 -3.29049 +H1 9.26854 -11.39021 -2.43008 +H2 8.26972 -11.24372 -3.57229 +OH2 9.49620 -7.63486 9.99305 +H1 8.69326 -8.05320 9.62195 +H2 9.63274 -6.89134 9.37115 +OH2 13.44383 -6.79204 -3.35692 +H1 13.84084 -6.08890 -3.89830 +H2 12.75791 -6.25907 -2.90092 +OH2 -2.84305 -19.97815 9.90279 +H1 -3.66577 -19.99855 9.36940 +H2 -2.72094 -20.94027 10.01777 +OH2 9.95904 -12.14211 -0.75204 +H1 9.60296 -13.01216 -0.46864 +H2 10.91562 -12.37237 -0.77077 +OH2 -3.18096 -8.68915 7.93374 +H1 -2.77544 -9.53567 8.16891 +H2 -2.75309 -8.07910 8.53718 +OH2 3.30927 -10.57856 -4.42195 +H1 3.20832 -11.35105 -5.02396 +H2 2.38382 -10.41623 -4.18227 +OH2 6.26098 -20.42953 8.58518 +H1 7.08655 -20.24482 9.07360 +H2 5.97081 -21.29346 8.95640 +OH2 7.18824 -21.13679 -0.31723 +H1 7.25310 -20.68688 -1.18018 +H2 7.63515 -20.50081 0.28491 +OH2 4.05031 -19.06814 0.36106 +H1 4.79454 -18.43850 0.47165 +H2 3.86871 -19.30523 1.29508 +OH2 4.87050 -18.08879 9.16972 +H1 5.09623 -17.86221 10.09332 +H2 5.32686 -18.95188 9.04127 +OH2 5.06164 -21.99688 1.18492 +H1 4.85520 -21.20089 1.70921 +H2 5.75484 -21.65787 0.57243 +OH2 0.72751 -20.77975 -2.14891 +H1 0.66048 -19.97827 -1.59672 +H2 1.61575 -21.09946 -1.88013 +OH2 10.74921 -20.23547 10.46167 +H1 9.81958 -19.95917 10.30039 +H2 10.94311 -20.58395 9.56897 +OH2 9.44241 -16.48772 4.25215 +H1 8.60016 -16.94124 4.07267 +H2 9.92038 -17.16560 4.77873 +OH2 -3.07044 -17.95094 -3.79482 +H1 -2.80952 -17.03507 -3.58395 +H2 -3.40347 -17.86986 -4.69420 +OH2 10.63366 -6.99089 5.87771 +H1 10.48507 -6.32923 5.16639 +H2 11.61386 -6.94103 5.97467 +OH2 -1.86573 -22.91902 4.62604 +H1 -1.97719 -22.95010 3.65101 +H2 -2.05674 -23.83691 4.86892 +OH2 -3.56406 -6.18988 12.44482 +H1 -2.90084 -6.44116 13.13076 +H2 -3.88891 -7.06121 12.17262 +OH2 0.69110 -7.76815 13.75595 +H1 1.52586 -8.16328 14.04649 +H2 0.53523 -8.25110 12.91863 +OH2 5.28064 -8.71893 -4.00533 +H1 4.50527 -9.24953 -4.28908 +H2 5.83513 -8.74569 -4.79922 +OH2 7.26636 -9.29109 12.70364 +H1 7.08264 -10.16907 13.10967 +H2 8.04708 -8.99396 13.21811 +OH2 9.40820 -8.51953 -4.79439 +H1 9.51372 -9.23383 -4.14079 +H2 10.27152 -8.49439 -5.23806 +OH2 -3.77618 -12.46444 13.15432 +H1 -3.71521 -13.43926 13.02983 +H2 -4.50998 -12.24044 12.54136 +OH2 2.73147 -12.50741 12.66187 +H1 2.68366 -12.08586 11.78178 +H2 3.01289 -13.41915 12.43569 +OH2 6.42482 -11.52273 -4.64997 +H1 5.54254 -11.39931 -4.98898 +H2 6.56710 -12.46203 -4.92336 +OH2 8.37602 -12.66521 9.64589 +H1 9.29336 -12.68361 9.95945 +H2 8.16312 -11.72079 9.72997 +OH2 -3.19146 -15.08812 12.90065 +H1 -3.41481 -16.00582 12.70906 +H2 -2.85931 -15.14847 13.81637 +OH2 0.78953 -16.68289 10.43257 +H1 0.15469 -15.94233 10.37288 +H2 1.46919 -16.39362 9.78213 +OH2 2.97570 -16.33563 -4.21469 +H1 2.92559 -15.83900 -5.05130 +H2 3.93139 -16.27385 -4.01348 +OH2 11.90346 -13.94973 -4.50547 +H1 11.89315 -14.17272 -5.45808 +H2 11.82573 -12.96907 -4.57548 +OH2 1.92298 -20.65950 8.58569 +H1 2.43607 -20.08071 7.99491 +H2 1.02032 -20.58106 8.22064 +OH2 2.75230 -15.48577 8.98053 +H1 3.70675 -15.61434 8.90518 +H2 2.61930 -14.66641 8.45974 +OH2 2.57818 -23.26525 8.83196 +H1 2.42879 -22.29000 8.81721 +H2 1.72617 -23.57084 8.50023 +OH2 4.12775 -19.23302 12.62092 +H1 3.90731 -19.63610 13.47151 +H2 3.37859 -19.49683 12.07222 +OH2 6.73982 -19.82948 11.92029 +H1 5.79342 -19.79890 12.15954 +H2 7.09656 -20.51053 12.52224 +OH2 8.01444 -21.54637 13.79035 +H1 7.49099 -22.37081 13.85095 +H2 7.91883 -21.16081 14.67691 +OH2 3.43351 -22.19206 13.61329 +H1 3.58077 -23.02325 13.14939 +H2 2.50921 -21.97583 13.42194 +OH2 -3.22157 -10.55222 -4.08013 +H1 -2.34276 -10.62337 -3.64268 +H2 -3.31672 -11.44277 -4.47440 +OH2 13.29464 -6.62665 6.47203 +H1 13.39140 -6.64347 7.43890 +H2 14.20450 -6.45872 6.17357 +OH2 12.83147 -7.14839 9.28401 +H1 12.29854 -7.87009 8.88887 +H2 13.31827 -7.66026 9.95685 +OH2 11.35478 -11.38618 14.04849 +H1 10.49906 -11.26936 14.50238 +H2 11.86733 -10.63305 14.40353 +OH2 12.58579 -13.01156 -0.60201 +H1 13.38222 -12.42855 -0.61738 +H2 12.83878 -13.65520 0.09637 +OH2 13.19521 -14.98682 1.25064 +H1 12.33724 -15.35485 1.54802 +H2 13.70587 -14.92633 2.08443 +OH2 13.08653 -12.12366 6.30307 +H1 13.71402 -12.78945 5.95143 +H2 13.37136 -11.31073 5.84247 +OH2 11.21625 -9.30571 8.43945 +H1 10.46286 -8.91321 8.91048 +H2 10.83162 -9.50946 7.55908 +OH2 13.29233 -14.97137 -2.39601 +H1 12.80908 -14.68657 -3.20335 +H2 13.02442 -14.26170 -1.77909 +OH2 11.68785 -17.91412 -4.02948 +H1 11.59775 -17.36298 -4.81556 +H2 11.42086 -18.78554 -4.39051 +OH2 10.71870 -16.18586 1.78123 +H1 10.72335 -17.11998 1.51012 +H2 10.33931 -16.23240 2.68545 +OH2 -4.32561 -14.35991 5.83310 +H1 -4.21541 -14.56790 4.88009 +H2 -3.41599 -14.56083 6.16183 +OH2 11.86311 -14.37051 11.65077 +H1 12.45103 -15.14135 11.51698 +H2 12.20241 -13.73265 11.01707 +OH2 13.29018 -16.68085 11.54570 +H1 12.38086 -17.04208 11.61807 +H2 13.80168 -17.48468 11.77675 +OH2 10.93739 -20.37963 -5.01654 +H1 11.47787 -20.88641 -4.37739 +H2 10.11112 -20.88831 -5.06766 +OH2 10.68617 -18.57871 0.02545 +H1 11.03419 -19.49984 0.05247 +H2 11.41968 -18.14032 -0.45092 +OH2 11.00864 -18.37532 5.57100 +H1 11.97260 -18.24792 5.41644 +H2 10.97412 -18.21413 6.53274 +OH2 11.25249 -17.50875 8.28736 +H1 10.46532 -17.11774 8.70779 +H2 11.80761 -16.71492 8.12022 +OH2 -4.15973 -19.17168 12.13630 +H1 -3.83334 -19.33328 11.22004 +H2 -4.55610 -20.04214 12.31561 +OH2 13.88248 -23.18997 13.70977 +H1 13.82674 -24.07125 13.32707 +H2 13.54999 -22.62825 12.97798 +OH2 11.41201 -21.26304 0.10813 +H1 11.45056 -21.72849 0.96987 +H2 10.71775 -21.78684 -0.34523 +OH2 -3.39736 -20.63011 4.89845 +H1 -2.93857 -21.49604 4.90721 +H2 -2.64969 -20.03105 5.06609 +OH2 -5.18035 -17.79405 5.64526 +H1 -4.48460 -17.83458 4.95891 +H2 -4.83111 -17.10946 6.22369 +OH2 12.81979 -21.57396 11.71403 +H1 12.03255 -21.01960 11.52843 +H2 12.79249 -22.14491 10.92567 +OH2 12.84776 -21.53410 -3.31270 +H1 13.46338 -22.05845 -3.87112 +H2 13.46758 -20.90481 -2.88752 +OH2 -4.59483 -21.63725 -0.20765 +H1 -5.56399 -21.57842 -0.12578 +H2 -4.42034 -20.90275 -0.83340 +OH2 9.91132 -6.52345 1.76802 +H1 10.74757 -6.61003 1.26388 +H2 10.19930 -6.04833 2.56573 +OH2 -4.17530 -22.03229 8.56850 +H1 -4.71146 -22.76175 8.90660 +H2 -4.71493 -21.72625 7.81537 +OH2 -2.54386 -9.28453 12.35867 +H1 -3.43633 -9.19091 11.97045 +H2 -2.75416 -9.63468 13.23417 +OH2 0.54422 -8.53472 8.70854 +H1 0.20658 -7.67523 8.36996 +H2 1.32602 -8.25559 9.19972 +OH2 4.57120 -7.14254 11.38128 +H1 4.68219 -7.44818 12.30977 +H2 5.46050 -6.75944 11.21726 +OH2 6.96881 -5.84987 10.99130 +H1 7.69835 -6.39836 10.66770 +H2 7.37519 -5.46076 11.79817 +OH2 12.09363 -23.27043 9.56221 +H1 11.44944 -22.68645 9.09211 +H2 12.14527 -24.00077 8.90129 +OH2 -2.53313 -5.13390 8.98960 +H1 -3.36661 -4.82355 8.62130 +H2 -2.46937 -4.61121 9.81338 +OH2 -0.17262 -5.97085 8.02603 +H1 -1.04116 -5.77662 8.45001 +H2 -0.14393 -5.24957 7.39100 +OH2 5.56010 -5.92913 6.86624 +H1 5.74588 -5.20007 6.27280 +H2 5.39657 -5.45577 7.71613 +OH2 7.53201 -7.32577 8.06433 +H1 6.74756 -6.94384 7.62005 +H2 8.20232 -6.64069 7.88626 +OH2 9.70492 -5.61022 8.03675 +H1 9.83722 -4.66399 7.80843 +H2 10.09751 -6.05006 7.24767 +OH2 5.34193 -21.74218 4.36511 +H1 4.60530 -22.38178 4.46495 +H2 6.08705 -22.32530 4.14072 +OH2 10.61838 -23.68444 4.59017 +H1 11.19206 -23.34147 3.87674 +H2 9.74623 -23.38125 4.29446 +OH2 12.09236 -22.73679 2.34423 +H1 12.69517 -23.34808 1.89270 +H2 12.70150 -21.99386 2.57507 +OH2 -2.11634 -23.12865 1.86723 +H1 -2.49471 -23.38212 1.01390 +H2 -1.37639 -23.77789 1.96402 +OH2 -2.86117 -23.11592 -1.92697 +H1 -2.49288 -22.43768 -2.52731 +H2 -3.43171 -22.58584 -1.33800 +OH2 2.55806 -22.99349 1.69807 +H1 3.44538 -22.69066 1.44883 +H2 2.68339 -23.14038 2.65256 +OH2 7.80975 -23.19284 3.85577 +H1 7.68138 -23.35215 2.90343 +H2 7.42214 -24.00553 4.22588 +OH2 9.38020 -22.80159 -0.88199 +H1 8.54271 -22.33112 -0.69293 +H2 9.21140 -23.66582 -0.44716 +OH2 -1.35150 -21.55945 -3.77251 +H1 -0.94792 -22.31248 -4.24877 +H2 -0.61037 -21.28003 -3.18931 +OH2 3.27915 -21.17929 -1.18279 +H1 3.34124 -21.88417 -0.52284 +H2 3.58811 -20.40500 -0.66180 +OH2 12.12644 -6.76245 0.06038 +H1 11.93535 -7.63863 -0.34976 +H2 12.07683 -6.18085 -0.72430 +OH2 -2.05657 -22.69841 11.35272 +H1 -2.77592 -23.33731 11.47675 +H2 -1.48130 -22.94297 12.10235 +OH2 -0.36379 -23.54330 13.46525 +H1 0.55718 -23.76880 13.28699 +H2 -0.72195 -24.40971 13.71129 +OH2 11.18855 -7.98618 12.11204 +H1 10.55951 -8.01768 11.35814 +H2 11.11063 -7.04379 12.35775 +OH2 17.01974 -15.42427 6.91621 +H1 17.46078 -16.21784 7.29373 +H2 17.80532 -15.04610 6.47717 +OH2 17.91990 -10.58547 5.27630 +H1 17.68435 -11.46289 4.90344 +H2 18.89287 -10.68037 5.32868 +OH2 14.64140 -17.34968 0.53405 +H1 14.27589 -16.49277 0.81972 +H2 14.07281 -17.52788 -0.23534 +OH2 15.07694 -15.07137 3.34276 +H1 15.42643 -15.96323 3.56523 +H2 15.89158 -14.56698 3.20322 +OH2 22.86951 -12.13977 5.95627 +H1 23.52019 -12.87705 5.88457 +H2 23.40546 -11.39259 5.64842 +OH2 19.23092 -19.93900 3.48148 +H1 19.37097 -19.01086 3.22800 +H2 18.73756 -20.26920 2.71003 +OH2 16.17292 -17.44816 4.20825 +H1 17.00798 -17.44579 4.70125 +H2 16.42732 -17.91149 3.37904 +OH2 20.71168 -16.04344 3.61145 +H1 21.51122 -16.55065 3.86454 +H2 20.30200 -16.67598 2.98203 +OH2 18.29134 -20.65006 7.52239 +H1 18.44065 -19.68542 7.35546 +H2 17.54743 -20.58346 8.16257 +OH2 21.04940 -13.32368 7.75539 +H1 20.39069 -12.63942 7.99037 +H2 21.63618 -12.82620 7.14918 +OH2 19.36263 -11.16594 8.54031 +H1 19.32467 -10.21029 8.34450 +H2 18.42559 -11.30788 8.79122 +OH2 14.76890 -11.38480 -0.83781 +H1 14.88506 -11.15005 -1.77738 +H2 15.42470 -10.81373 -0.40859 +OH2 21.71964 -23.31090 4.27579 +H1 22.12996 -23.99860 4.80811 +H2 21.02691 -22.95773 4.85765 +OH2 19.42293 -13.91975 2.23388 +H1 19.15351 -14.30563 1.37420 +H2 19.90663 -14.65822 2.66179 +OH2 20.68376 -10.48356 4.88093 +H1 20.82186 -10.54408 3.92021 +H2 21.30564 -11.14976 5.23359 +OH2 19.36452 -14.57672 5.76196 +H1 19.87145 -15.20705 5.21017 +H2 19.97066 -14.44618 6.51560 +OH2 20.91960 -10.90346 10.74634 +H1 20.31201 -10.22868 11.11565 +H2 20.41674 -11.15995 9.94058 +OH2 17.74721 -14.79424 10.37307 +H1 17.60872 -13.91093 10.76062 +H2 16.98192 -14.87570 9.77913 +OH2 18.98972 -8.98672 11.37179 +H1 18.97498 -8.74345 10.42131 +H2 18.03089 -9.08805 11.56621 +OH2 18.54672 -14.69340 -0.36892 +H1 18.16471 -14.08854 -1.02572 +H2 18.08198 -15.51535 -0.56820 +OH2 14.49289 -12.40282 8.79491 +H1 14.00417 -12.42329 7.94915 +H2 14.63365 -13.35895 8.97976 +OH2 14.47545 -9.74234 5.39630 +H1 15.41219 -9.98917 5.37940 +H2 14.43719 -9.20211 6.19978 +OH2 22.97100 -9.15682 10.08910 +H1 23.17395 -9.03571 11.01687 +H2 22.37330 -9.93150 10.12710 +OH2 23.66145 -5.24216 0.19184 +H1 23.64704 -5.98189 -0.42658 +H2 24.37107 -4.68957 -0.15824 +OH2 17.58235 -7.05238 1.92271 +H1 17.71116 -7.45886 2.80601 +H2 17.08785 -7.76129 1.45109 +OH2 16.78883 -11.03355 9.47418 +H1 16.96527 -11.41997 10.35561 +H2 15.97081 -11.50835 9.21577 +OH2 19.34592 -22.75127 6.04732 +H1 18.61578 -22.74933 5.39213 +H2 19.07236 -21.94398 6.54162 +OH2 23.52341 -20.59108 -3.27039 +H1 22.89967 -20.90017 -2.59001 +H2 23.26894 -21.15719 -4.02299 +OH2 19.45635 -17.69187 1.85027 +H1 18.49306 -17.83499 1.73799 +H2 19.78510 -18.01424 0.98224 +OH2 20.44983 -20.28345 -4.74757 +H1 20.10256 -20.38593 -3.83922 +H2 19.88641 -19.54958 -5.06433 +OH2 13.92147 -20.77116 2.67492 +H1 14.46610 -20.60612 3.47382 +H2 14.55546 -20.63658 1.96405 +OH2 14.58970 -19.73530 -2.11310 +H1 15.24897 -19.31155 -2.71279 +H2 14.06807 -18.94450 -1.87820 +OH2 21.81441 -20.31980 2.72853 +H1 20.90937 -20.32063 3.10781 +H2 22.32423 -20.00966 3.48814 +OH2 16.84859 -18.44619 1.70801 +H1 16.05176 -18.16668 1.19641 +H2 17.12303 -19.27007 1.25407 +OH2 20.27367 -18.54725 -0.61794 +H1 21.22651 -18.36461 -0.63543 +H2 19.96277 -18.08868 -1.43677 +OH2 19.46671 -17.58729 -3.01086 +H1 18.89624 -17.75409 -3.78186 +H2 20.20303 -17.11406 -3.45809 +OH2 17.44185 -12.43879 11.86379 +H1 18.13728 -12.50859 12.54130 +H2 16.63321 -12.52326 12.40770 +OH2 22.92811 -17.74308 4.21271 +H1 23.86450 -17.87212 4.01585 +H2 22.86305 -18.05422 5.13288 +OH2 18.06439 -20.84564 1.10281 +H1 17.50595 -21.60355 1.37400 +H2 18.79047 -21.28784 0.64299 +OH2 21.83302 -18.85168 6.96946 +H1 20.96031 -18.39630 7.00199 +H2 22.28076 -18.47839 7.75302 +OH2 22.43283 -12.19219 -1.21821 +H1 22.02358 -13.01315 -1.56479 +H2 22.14627 -12.23835 -0.27866 +OH2 17.70285 -13.08325 4.17968 +H1 18.24015 -13.24632 3.37626 +H2 18.23500 -13.59494 4.82903 +OH2 14.79749 -14.90519 9.88758 +H1 14.72177 -15.34648 10.75468 +H2 14.20968 -15.46089 9.34750 +OH2 21.61006 -15.36145 11.85907 +H1 20.88875 -15.70403 11.27211 +H2 22.35722 -15.54239 11.27805 +OH2 20.20343 -9.81747 2.01771 +H1 20.39240 -8.91934 1.68505 +H2 19.27978 -9.92606 1.75889 +OH2 15.87582 -15.37237 -3.54811 +H1 16.62670 -14.73861 -3.46457 +H2 15.16674 -14.95572 -3.02059 +OH2 21.39739 -12.19629 1.29213 +H1 21.07582 -11.31244 1.55167 +H2 20.72853 -12.77611 1.70618 +OH2 21.91776 -8.12016 7.80796 +H1 22.58947 -7.49040 7.45554 +H2 22.39888 -8.48293 8.58153 +OH2 20.13141 -7.05191 0.98096 +H1 19.19190 -6.95519 1.24231 +H2 20.49374 -6.20704 1.32873 +OH2 16.21147 -20.54720 9.31653 +H1 15.40238 -20.05675 9.12586 +H2 15.86716 -21.46272 9.28726 +OH2 15.98601 -8.56610 7.64845 +H1 16.32285 -9.42311 7.96538 +H2 16.27986 -7.98182 8.35846 +OH2 21.77664 -10.07751 -4.97784 +H1 21.94763 -10.97541 -5.31703 +H2 21.27228 -10.28202 -4.15907 +OH2 20.63485 -10.33017 -2.51975 +H1 21.16637 -10.97474 -2.00983 +H2 20.79480 -9.49429 -2.03556 +OH2 23.73918 -8.00928 -1.96954 +H1 22.80648 -8.17041 -1.72636 +H2 23.73444 -8.22497 -2.92233 +OH2 22.97096 -19.05829 0.54796 +H1 23.80402 -19.34377 0.98814 +H2 22.35715 -19.29282 1.27353 +OH2 23.02127 -18.04538 9.29880 +H1 22.92077 -18.05352 10.25762 +H2 23.90463 -18.42675 9.21057 +OH2 21.07511 -7.78966 -1.49005 +H1 21.12506 -6.91486 -1.92850 +H2 20.71771 -7.53886 -0.60940 +OH2 19.55266 -20.82198 -2.19213 +H1 19.50741 -20.03100 -1.62230 +H2 20.36120 -21.24738 -1.85304 +OH2 17.91348 -10.50200 -3.37505 +H1 18.80572 -10.28028 -3.05194 +H2 18.05144 -11.46379 -3.54123 +OH2 15.85897 -18.07019 -3.82498 +H1 16.02397 -17.13102 -3.58952 +H2 15.41731 -17.96877 -4.67188 +OH2 16.95546 -22.99576 4.64699 +H1 16.81544 -22.97576 3.67599 +H2 16.78496 -23.92268 4.86073 +OH2 16.03082 -8.92740 0.66708 +H1 15.24073 -8.97507 1.21475 +H2 15.75075 -8.33761 -0.07452 +OH2 15.31460 -6.16672 12.40190 +H1 15.99154 -6.44664 13.06076 +H2 14.98820 -7.03060 12.10142 +OH2 19.53517 -7.78569 13.76447 +H1 20.33089 -8.25212 14.05274 +H2 19.38784 -8.20571 12.88905 +OH2 23.91762 -8.42193 -4.78683 +H1 23.10894 -8.97221 -4.88830 +H2 24.59983 -9.12287 -4.68556 +OH2 15.02743 -12.59094 13.22359 +H1 15.08601 -13.55695 13.05021 +H2 14.32802 -12.32352 12.58806 +OH2 21.76298 -12.63408 12.63129 +H1 21.50347 -12.09867 11.84364 +H2 21.71327 -13.54365 12.26984 +OH2 15.91874 -15.17120 12.73547 +H1 16.71385 -15.47063 12.27620 +H2 16.12056 -15.32181 13.68063 +OH2 20.95510 -14.47965 -1.99243 +H1 20.30889 -14.65671 -1.29084 +H2 20.36057 -14.42004 -2.76257 +OH2 19.90728 -16.38378 10.03776 +H1 19.18953 -15.71475 10.12539 +H2 19.59818 -16.80881 9.20083 +OH2 21.57709 -16.46193 -4.33303 +H1 21.55079 -16.01571 -5.20289 +H2 22.20835 -15.92652 -3.84941 +OH2 20.38233 -18.90235 11.00081 +H1 20.44656 -19.54030 10.26112 +H2 20.22712 -18.06399 10.51155 +OH2 20.75025 -20.67728 8.79203 +H1 21.20887 -20.13035 8.11951 +H2 19.84306 -20.66599 8.41841 +OH2 22.89311 -15.08556 8.99211 +H1 22.57890 -15.96549 8.74259 +H2 22.23127 -14.50305 8.55234 +OH2 18.77117 -18.39984 13.20945 +H1 17.96532 -18.90229 12.96363 +H2 19.25799 -18.42210 12.35799 +OH2 21.35105 -23.35082 8.71710 +H1 21.22789 -22.39895 8.92981 +H2 20.62888 -23.46108 8.08089 +OH2 22.54013 -18.86667 12.63309 +H1 22.18102 -19.35104 13.39414 +H2 21.75748 -18.89238 12.03912 +OH2 16.75187 -20.19389 12.68007 +H1 16.83433 -20.89779 12.00537 +H2 16.83454 -20.70962 13.50967 +OH2 22.23689 -22.27752 13.53553 +H1 22.05824 -22.52011 12.62435 +H2 21.53668 -21.61104 13.71354 +OH2 21.87465 -5.40375 -2.84011 +H1 22.69258 -5.80237 -3.15453 +H2 21.79204 -4.65142 -3.45739 +OH2 15.22340 -10.77684 -3.58559 +H1 16.18753 -10.61554 -3.45079 +H2 15.24810 -11.50006 -4.24806 +OH2 14.06909 -5.57065 1.59065 +H1 13.45365 -5.96793 0.93857 +H2 14.23594 -6.35204 2.16333 +OH2 14.51510 -7.65540 3.32036 +H1 14.14459 -8.40612 3.81273 +H2 15.03466 -7.22917 4.02432 +OH2 14.68359 -14.35050 5.97059 +H1 14.76621 -14.58125 5.02218 +H2 15.55625 -14.66876 6.31049 +OH2 14.29746 -19.17678 11.94088 +H1 15.22073 -19.44597 12.12970 +H2 13.84581 -20.04050 12.01422 +OH2 15.53404 -20.62730 4.90910 +H1 16.01879 -21.47926 4.92724 +H2 16.17302 -20.04518 5.33469 +OH2 13.71055 -17.83273 5.58015 +H1 14.49438 -17.82762 4.99524 +H2 14.01442 -17.27015 6.30097 +OH2 14.22617 -21.76045 -0.33663 +H1 13.27771 -21.61423 -0.16160 +H2 14.42738 -20.96814 -0.87881 +OH2 14.48878 -22.46217 8.46487 +H1 13.64726 -22.73202 8.86094 +H2 14.18042 -21.93731 7.70525 +OH2 16.35321 -9.17624 12.24503 +H1 15.45268 -9.14177 11.87156 +H2 16.21107 -9.68684 13.05100 +OH2 19.34939 -8.35283 8.69140 +H1 19.15452 -7.42343 8.45337 +H2 20.27517 -8.38179 8.36403 +OH2 16.56752 -5.38158 8.66386 +H1 15.80029 -4.89115 8.29492 +H2 16.54939 -5.06850 9.57383 +OH2 19.19761 -5.69618 7.95273 +H1 18.24514 -5.55679 8.15056 +H2 19.27415 -5.22030 7.09966 +OH2 23.48872 -6.20140 6.69771 +H1 23.09530 -5.76592 5.92101 +H2 23.92603 -5.45608 7.14710 +OH2 16.03251 -6.76021 5.52878 +H1 16.03087 -7.31908 6.33542 +H2 16.84578 -7.12345 5.10605 +OH2 18.16136 -8.01596 4.45727 +H1 18.02836 -8.95820 4.71831 +H2 19.08272 -7.87930 4.76773 +OH2 20.77255 -7.78732 5.36016 +H1 20.85874 -8.72590 5.09220 +H2 21.17415 -7.85167 6.25406 +OH2 16.72211 -23.11293 1.89705 +H1 16.25455 -23.40598 1.10623 +H2 17.51699 -23.70078 1.92623 +OH2 16.08871 -23.19509 -1.90540 +H1 16.40411 -22.50301 -2.52382 +H2 15.44127 -22.69658 -1.36653 +OH2 21.56644 -22.81266 1.33369 +H1 21.94561 -22.17230 1.96032 +H2 21.16957 -23.43234 1.96053 +OH2 15.42659 -7.23820 -1.42310 +H1 14.67141 -7.30819 -2.03332 +H2 15.61931 -6.28102 -1.52672 +OH2 17.42057 -21.58831 -3.79488 +H1 17.87347 -22.29178 -4.29946 +H2 18.14789 -21.26326 -3.22114 +OH2 22.12818 -21.38501 -0.87504 +H1 21.87881 -21.98442 -0.12477 +H2 22.25961 -20.54111 -0.40358 +OH2 16.70713 -22.92961 11.56659 +H1 16.13642 -23.69284 11.77293 +H2 17.40796 -23.08461 12.22698 +OH2 18.58527 -23.58422 13.50452 +H1 19.54936 -23.56619 13.50625 +H2 18.39957 -24.51904 13.66837 +OH2 17.17835 -6.67068 -4.41293 +H1 16.93684 -6.95731 -3.52030 +H2 18.00832 -7.18169 -4.56037 +OH2 -12.20928 4.86379 2.23893 +H1 -12.29031 5.73202 1.78533 +H2 -12.50960 4.26243 1.55494 +OH2 -13.00071 4.14518 5.56530 +H1 -13.21579 3.41659 6.16748 +H2 -13.14548 3.76311 4.68865 +OH2 -20.89498 3.58959 6.93984 +H1 -20.82002 2.76224 7.44768 +H2 -19.97142 3.87472 6.88691 +OH2 -9.22124 7.11067 3.84947 +H1 -10.08207 6.79274 4.13234 +H2 -8.98091 7.74513 4.55025 +OH2 -19.65001 8.21729 5.29583 +H1 -19.87581 7.30280 5.02212 +H2 -18.67816 8.14159 5.37245 +OH2 -22.98236 1.88832 0.97802 +H1 -23.30212 2.66136 1.46930 +H2 -23.77107 1.58353 0.51199 +OH2 -22.52164 3.73863 3.27626 +H1 -22.15476 2.85587 3.49074 +H2 -21.75674 4.21175 2.92963 +OH2 -12.00267 12.13798 4.24716 +H1 -11.63141 11.52129 3.58266 +H2 -12.50442 11.54071 4.81089 +OH2 -14.79954 6.53448 5.95880 +H1 -14.31322 5.89226 5.41660 +H2 -14.07194 6.79651 6.56266 +OH2 -11.62886 0.93747 5.88845 +H1 -11.45825 -0.01520 6.03092 +H2 -11.49929 1.01069 4.93696 +OH2 -18.16460 -1.05892 3.32614 +H1 -18.03820 -0.22994 2.81898 +H2 -18.68684 -1.58143 2.67438 +OH2 -21.72927 1.20198 3.98063 +H1 -21.04537 0.66613 4.42634 +H2 -21.63521 0.86702 3.06677 +OH2 -16.80315 2.76382 3.68667 +H1 -15.94253 2.32416 3.82905 +H2 -17.20832 2.16738 3.02002 +OH2 -5.49593 -0.69870 9.28462 +H1 -6.08810 -0.02550 8.89378 +H2 -5.12812 -0.22438 10.05053 +OH2 -19.31738 -2.04788 7.49567 +H1 -19.66253 -1.49252 6.77106 +H2 -20.07064 -2.02387 8.12579 +OH2 -12.62208 7.19428 0.74752 +H1 -12.48180 7.47055 -0.17219 +H2 -12.94079 8.03966 1.13176 +OH2 -16.72248 5.49020 7.58464 +H1 -17.27627 6.23547 7.90730 +H2 -16.04100 5.98016 7.07289 +OH2 -8.95605 -1.88344 4.57155 +H1 -9.88620 -2.08132 4.81987 +H2 -8.97676 -0.92432 4.54585 +OH2 -19.85072 -0.36167 5.33083 +H1 -19.26712 0.26130 5.81392 +H2 -19.21648 -0.69611 4.65241 +OH2 -18.31047 7.64969 8.50903 +H1 -18.32318 8.61081 8.32059 +H2 -19.25846 7.53092 8.73910 +OH2 -22.43807 7.23830 -0.74423 +H1 -23.39601 7.36398 -0.83954 +H2 -22.14029 8.08727 -0.37920 +OH2 -8.78911 9.06984 5.94359 +H1 -9.75817 9.12176 6.11490 +H2 -8.58465 10.00567 5.73435 +OH2 -8.50919 -3.11283 7.50771 +H1 -9.22091 -2.57287 7.13500 +H2 -7.73415 -2.75583 7.04877 +OH2 -15.82503 -5.04705 5.04100 +H1 -16.15143 -5.96830 4.95892 +H2 -16.65648 -4.59502 5.31279 +OH2 -10.80699 10.71838 2.16901 +H1 -10.34844 9.88006 1.91628 +H2 -10.04266 11.34212 2.13935 +OH2 -9.54836 8.42541 1.36312 +H1 -9.38728 7.77861 0.65792 +H2 -9.29913 7.91762 2.16091 +OH2 -7.76945 7.04619 9.58191 +H1 -7.78240 6.47640 8.78501 +H2 -7.68269 7.94196 9.18446 +OH2 -13.63282 3.60628 -1.00827 +H1 -13.58156 4.55645 -0.84917 +H2 -12.76240 3.27024 -0.73665 +OH2 -6.13434 3.37283 7.90420 +H1 -6.74888 4.12671 7.77581 +H2 -5.61825 3.39056 7.08844 +OH2 -10.23905 2.44783 9.59632 +H1 -10.19286 2.90476 10.46695 +H2 -10.02565 3.18841 9.01570 +OH2 -18.32622 4.74698 2.33578 +H1 -18.50131 4.43032 1.42526 +H2 -17.70653 4.07410 2.67587 +OH2 -16.85730 8.32662 4.92677 +H1 -16.77009 8.33672 3.95383 +H2 -16.14387 7.71867 5.20327 +OH2 -18.11193 3.71369 5.98495 +H1 -17.57349 3.55566 5.17618 +H2 -17.55396 4.35291 6.48186 +OH2 -11.39152 9.17429 6.67597 +H1 -11.60615 9.92333 7.26336 +H2 -11.90360 8.43850 7.06322 +OH2 -16.74972 8.10212 10.70459 +H1 -17.36553 8.76098 11.09831 +H2 -17.27881 7.82478 9.92535 +OH2 -20.04397 3.80872 10.30425 +H1 -19.93415 4.64870 10.80245 +H2 -20.93334 3.95661 9.93115 +OH2 -13.25521 9.81929 1.46291 +H1 -12.37652 10.14872 1.74606 +H2 -13.61428 10.59507 1.01313 +OH2 -18.71592 9.86346 11.40234 +H1 -18.79486 10.15370 10.47218 +H2 -19.64390 9.61375 11.61941 +OH2 -7.29542 -4.66447 -2.24586 +H1 -8.10554 -4.59150 -1.69023 +H2 -7.36782 -3.88886 -2.80291 +OH2 -19.11124 3.99172 -0.30665 +H1 -19.64046 4.64858 -0.81442 +H2 -19.74548 3.27222 -0.21344 +OH2 -6.20061 9.59110 -3.66418 +H1 -6.02177 10.55111 -3.54821 +H2 -5.30893 9.25233 -3.79083 +OH2 -23.04407 6.15933 8.82732 +H1 -23.53587 6.09118 7.99973 +H2 -23.00794 5.22939 9.12376 +OH2 -23.09069 9.03969 5.53713 +H1 -22.16297 8.76489 5.51059 +H2 -23.04765 9.67631 6.27470 +OH2 -5.19375 9.91798 11.52168 +H1 -5.34496 8.95878 11.45311 +H2 -6.09384 10.22821 11.75842 +OH2 -14.35077 9.19827 10.07996 +H1 -14.37792 10.06201 10.54812 +H2 -15.23384 8.83886 10.32201 +OH2 -13.49759 12.81587 -0.00565 +H1 -13.79099 12.86446 -0.93115 +H2 -13.80673 13.67124 0.34854 +OH2 -20.19082 11.76050 1.93873 +H1 -19.99806 11.41248 2.83608 +H2 -20.64483 11.00134 1.52077 +OH2 -10.76493 12.34071 -3.25699 +H1 -10.26828 11.58647 -3.64635 +H2 -10.62135 12.19484 -2.29812 +OH2 -10.87085 12.21757 -0.48629 +H1 -11.81743 12.34386 -0.25551 +H2 -10.58108 11.63318 0.23114 +OH2 -8.27897 1.10973 11.88097 +H1 -8.57394 1.34035 10.99097 +H2 -8.22601 0.13580 11.80569 +OH2 -20.89861 7.75070 9.39559 +H1 -20.79741 7.53965 10.33641 +H2 -21.71858 7.25385 9.17356 +OH2 -18.27813 -3.96838 5.77446 +H1 -19.09349 -4.04623 5.22856 +H2 -18.56605 -3.27051 6.39766 +OH2 -13.48050 -4.28218 9.13604 +H1 -12.99391 -4.76660 9.83769 +H2 -14.41467 -4.47504 9.35494 +OH2 -10.63491 -0.39432 9.73051 +H1 -11.18403 -0.54735 10.52870 +H2 -10.60040 0.57917 9.67628 +OH2 -9.78563 4.52375 -4.55607 +H1 -9.61926 4.23260 -5.46844 +H2 -8.87841 4.60834 -4.22064 +OH2 -18.20896 1.14103 6.90632 +H1 -18.90911 1.17450 7.59503 +H2 -18.20890 2.06908 6.58190 +OH2 -18.09134 1.20533 1.77310 +H1 -19.06333 1.06234 1.68015 +H2 -17.82330 1.06810 0.83958 +OH2 -14.00040 1.48017 11.89282 +H1 -14.12851 1.15287 12.79634 +H2 -13.02892 1.51398 11.86610 +OH2 -20.39497 1.28665 8.55397 +H1 -20.63637 1.80726 9.33370 +H2 -20.86300 0.44830 8.71639 +OH2 -23.06990 -1.19154 2.16794 +H1 -22.85251 -1.43915 3.09268 +H2 -23.03216 -2.04842 1.71864 +OH2 -22.49517 -0.57598 -1.64341 +H1 -22.00248 0.09491 -2.15199 +H2 -23.04619 -0.95990 -2.35294 +OH2 -12.99435 2.23478 7.89019 +H1 -12.52545 1.72261 7.18839 +H2 -12.28045 2.34062 8.52825 +OH2 -15.67328 -2.11641 2.82098 +H1 -16.55092 -1.79160 3.11659 +H2 -15.08456 -1.72660 3.48221 +OH2 -20.66036 0.48481 1.42093 +H1 -21.51152 0.82883 1.06860 +H2 -20.72331 -0.46149 1.20238 +OH2 -17.28368 0.75461 -0.84177 +H1 -16.34155 0.81402 -0.64586 +H2 -17.33378 1.18648 -1.71399 +OH2 -11.38618 -1.82374 5.90378 +H1 -11.80334 -1.82953 6.79594 +H2 -12.10404 -2.27935 5.40858 +OH2 -17.81302 1.46863 -3.47309 +H1 -18.61386 1.11437 -3.06443 +H2 -18.11141 1.36666 -4.42046 +OH2 -7.80310 13.57818 12.53083 +H1 -7.53529 13.97767 11.68321 +H2 -7.03032 13.79621 13.09183 +OH2 -20.15903 6.07368 11.93506 +H1 -19.47869 6.19419 12.62527 +H2 -20.95744 6.35716 12.41049 +OH2 -14.31360 1.25150 4.10463 +H1 -13.87519 1.14856 3.24071 +H2 -13.97225 0.48266 4.57163 +OH2 -19.57720 -2.33382 1.32452 +H1 -20.14792 -3.10546 1.53959 +H2 -19.22279 -2.60025 0.46631 +OH2 -15.66618 0.38384 7.30633 +H1 -16.58893 0.64628 7.09461 +H2 -15.16491 1.06563 6.82081 +OH2 -15.37634 6.37812 -1.31149 +H1 -15.94181 5.67233 -1.68241 +H2 -15.66896 6.39075 -0.37159 +OH2 -7.95169 5.38419 7.34950 +H1 -7.37558 5.88222 6.73175 +H2 -8.79240 5.31413 6.84669 +OH2 -13.71344 6.37531 10.02198 +H1 -13.39013 6.17699 10.90948 +H2 -13.98014 7.30871 10.09591 +OH2 -19.83580 5.59342 4.48447 +H1 -19.30842 5.42717 3.67470 +H2 -19.58101 4.84254 5.03542 +OH2 -13.03144 7.56862 -2.06887 +H1 -13.35735 8.49288 -1.94851 +H2 -13.83708 7.07396 -1.80192 +OH2 -22.88188 3.65893 9.99737 +H1 -22.84022 3.40946 10.93929 +H2 -23.70231 3.22342 9.70544 +OH2 -15.82194 3.65137 12.09153 +H1 -16.49209 3.30498 11.47216 +H2 -15.05147 3.09163 11.88169 +OH2 -11.60127 8.72885 10.12189 +H1 -12.54126 8.93419 9.96102 +H2 -11.48616 9.11732 11.01533 +OH2 -5.53415 7.02024 11.14123 +H1 -6.44538 7.12977 10.79252 +H2 -5.04680 6.90726 10.29513 +OH2 -7.40802 9.84900 -1.12760 +H1 -7.89018 9.05924 -0.85443 +H2 -7.09568 9.60978 -2.01902 +OH2 -10.30786 4.72160 5.99492 +H1 -11.27877 4.67935 5.86522 +H2 -10.00224 4.24945 5.21401 +OH2 -17.42524 9.03968 2.13474 +H1 -17.16134 9.90847 1.76951 +H2 -18.36988 9.05193 1.94166 +OH2 -21.90761 3.77145 -3.50681 +H1 -21.22344 4.31347 -3.05646 +H2 -22.69523 4.24075 -3.20126 +OH2 -16.54682 6.58490 1.18721 +H1 -16.70567 7.49353 1.51106 +H2 -17.19582 6.07624 1.70314 +OH2 -15.63676 10.81666 7.81814 +H1 -15.04001 11.56261 7.58779 +H2 -15.04534 10.26223 8.35108 +OH2 -17.55136 11.70054 1.01521 +H1 -18.49320 11.87850 1.20502 +H2 -17.13556 12.53516 1.32830 +OH2 -12.56815 6.78390 7.58048 +H1 -12.91799 6.57064 8.47446 +H2 -11.75815 6.25773 7.56361 +OH2 -9.68590 7.96026 -3.21052 +H1 -9.40789 7.56474 -2.35870 +H2 -10.60959 7.67079 -3.26572 +OH2 -9.49529 11.24874 9.76956 +H1 -10.33638 10.94752 9.37596 +H2 -9.30998 12.03179 9.20501 +OH2 -5.43285 12.19970 -3.13013 +H1 -4.77915 12.93073 -3.14147 +H2 -6.24028 12.74240 -3.01236 +OH2 -21.25359 -1.64516 9.49794 +H1 -22.03014 -1.28373 9.95920 +H2 -21.13966 -2.48419 9.99151 +OH2 -8.80246 6.68803 -0.86533 +H1 -9.25009 5.83675 -0.81049 +H2 -7.86887 6.42401 -0.68947 +OH2 -21.77139 10.35903 7.66222 +H1 -21.40702 9.60442 8.15762 +H2 -21.63040 11.09391 8.27725 +OH2 -15.86501 8.89552 -4.86112 +H1 -15.86969 8.02297 -5.29940 +H2 -16.35016 8.69770 -4.03544 +OH2 -17.11742 8.49211 -2.43153 +H1 -16.45576 7.96482 -1.94880 +H2 -16.98983 9.38916 -2.04806 +OH2 -20.60334 5.63822 -1.93106 +H1 -21.29651 6.15302 -1.44827 +H2 -20.17925 6.39030 -2.39660 +OH2 -12.58620 -1.78529 8.29301 +H1 -11.89053 -1.48025 8.90491 +H2 -12.84058 -2.66158 8.65306 +OH2 -14.13291 10.03191 -1.79960 +H1 -15.04884 10.33465 -1.63565 +H2 -13.73960 10.86394 -2.11567 +OH2 -13.71443 -2.64157 0.98764 +H1 -14.42675 -2.44641 1.62698 +H2 -13.20293 -1.80028 1.06626 +OH2 -16.64941 11.06031 -1.52080 +H1 -16.65085 11.91563 -2.00791 +H2 -16.99902 11.33988 -0.64731 +OH2 -18.18265 -1.90260 -1.97630 +H1 -18.04358 -1.08355 -1.47678 +H2 -17.29226 -2.29487 -1.88205 +OH2 -8.09700 -1.35891 10.57307 +H1 -8.93559 -1.28833 10.07892 +H2 -7.43577 -1.20511 9.87806 +OH2 -19.76894 7.94563 -3.20081 +H1 -18.96503 8.35051 -2.81619 +H2 -19.35502 7.47264 -3.95021 +OH2 -21.43584 1.04261 -3.50862 +H1 -21.61679 2.00362 -3.51792 +H2 -21.81146 0.73655 -4.34212 +OH2 -8.11421 11.79672 5.92526 +H1 -8.28703 12.49400 5.25240 +H2 -7.13839 11.90546 6.03356 +OH2 -20.73644 -4.19692 4.60541 +H1 -20.88563 -4.34363 3.64735 +H2 -21.09459 -5.03503 4.98261 +OH2 -21.64054 9.81464 0.48659 +H1 -22.48718 10.02821 0.88609 +H2 -21.62365 10.39436 -0.30498 +OH2 -22.28409 12.72116 12.58376 +H1 -21.54236 12.55877 13.20215 +H2 -22.93906 12.11236 12.97636 +OH2 -18.06080 10.96931 13.82959 +H1 -17.23622 10.48041 13.97932 +H2 -18.29659 10.63973 12.93752 +OH2 -13.80635 10.71504 -4.95831 +H1 -14.48961 10.01629 -4.83372 +H2 -13.04234 10.18764 -5.26114 +OH2 -11.57597 9.58704 12.70986 +H1 -11.81492 8.73778 13.15048 +H2 -10.80248 9.87521 13.23893 +OH2 -9.45393 10.32837 -4.56936 +H1 -9.39193 9.49073 -4.06182 +H2 -8.67277 10.28114 -5.15399 +OH2 -22.84273 6.05810 12.93424 +H1 -22.73418 5.09875 12.82307 +H2 -23.23462 6.32178 12.08872 +OH2 -18.36684 6.16246 -4.69273 +H1 -17.98026 5.73930 -3.90455 +H2 -17.55933 6.25318 -5.24458 +OH2 -16.05088 6.43957 12.74146 +H1 -16.21890 6.92042 11.89934 +H2 -15.76965 5.56120 12.42217 +OH2 -12.55807 7.60836 -4.78167 +H1 -12.85342 7.53820 -3.85144 +H2 -12.71764 6.70489 -5.12027 +OH2 -10.35241 6.27174 10.12197 +H1 -9.44632 6.62656 10.00395 +H2 -10.86972 7.10579 10.08572 +OH2 -22.12637 3.28529 12.69682 +H1 -21.23014 3.02353 12.45279 +H2 -22.02908 3.41774 13.66564 +OH2 -17.29206 4.52026 -2.34387 +H1 -17.80600 4.42992 -1.51807 +H2 -17.40290 3.64569 -2.73654 +OH2 -17.59221 2.38253 10.32015 +H1 -18.43512 2.87100 10.19539 +H2 -17.02817 2.79300 9.62704 +OH2 -12.72940 4.84887 13.25496 +H1 -11.81270 4.55953 13.15160 +H2 -13.07783 4.17350 13.86288 +OH2 -6.65891 5.19484 -4.49109 +H1 -6.83789 4.73314 -5.32461 +H2 -6.83257 6.12178 -4.74625 +OH2 -16.84706 -1.76241 8.72568 +H1 -16.40963 -1.37700 7.94488 +H2 -17.76830 -1.85561 8.39559 +OH2 -15.59407 3.13937 8.69197 +H1 -14.67192 3.01371 8.39454 +H2 -15.79746 4.03864 8.34951 +OH2 -11.19586 1.26759 13.58097 +H1 -10.95353 0.35178 13.77964 +H2 -10.32400 1.65749 13.40853 +OH2 -9.82477 4.15850 11.71529 +H1 -10.12257 4.95654 11.21568 +H2 -8.84794 4.27671 11.65001 +OH2 -19.03743 0.63002 13.16790 +H1 -19.79519 0.01101 13.07367 +H2 -18.97004 1.01532 12.28919 +OH2 -16.30244 -4.58393 9.12790 +H1 -16.57643 -3.65834 8.98673 +H2 -17.03947 -5.07598 8.70718 +OH2 -12.30407 -1.20118 11.75269 +H1 -13.08370 -1.65174 12.09632 +H2 -11.60575 -1.61378 12.30854 +OH2 -10.53777 -2.32365 13.56942 +H1 -10.56867 -3.30405 13.49938 +H2 -10.81141 -2.17630 14.50032 +OH2 -21.06209 -1.30905 12.93148 +H1 -21.03228 -2.11200 12.36886 +H2 -20.91014 -1.72785 13.80827 +OH2 -16.12692 -5.12135 11.80579 +H1 -15.57777 -5.92885 11.75164 +H2 -16.27236 -4.95070 10.85394 +OH2 -15.58604 -3.44101 13.85893 +H1 -15.78830 -4.02800 13.09528 +H2 -16.27803 -2.74730 13.76867 +OH2 -16.07030 13.43341 -2.84500 +H1 -15.13256 13.17144 -2.91075 +H2 -16.09222 14.14547 -3.51280 +OH2 -22.27360 8.38810 -4.30923 +H1 -21.47150 8.30285 -3.74656 +H2 -22.41399 7.46929 -4.61188 +OH2 -23.29903 11.09409 3.47173 +H1 -23.37721 10.24390 3.93575 +H2 -22.69801 11.57171 4.08194 +OH2 -5.49438 12.27332 6.38233 +H1 -5.33737 12.28852 7.33799 +H2 -4.57979 12.31831 6.03847 +OH2 -6.03206 11.75200 9.25239 +H1 -6.53294 10.99474 8.89169 +H2 -5.37952 11.28159 9.79674 +OH2 -7.56555 7.47616 14.01266 +H1 -8.39393 7.58642 14.51898 +H2 -7.02635 8.21507 14.36397 +OH2 -6.18289 5.90611 -0.10795 +H1 -5.39417 6.46094 -0.24806 +H2 -5.82855 5.26014 0.52591 +OH2 -5.77404 6.64158 6.17336 +H1 -5.37108 6.34952 5.34422 +H2 -5.84249 7.59763 6.02625 +OH2 -7.68046 9.54263 8.49863 +H1 -8.40810 10.03638 8.92365 +H2 -8.01505 9.42037 7.58568 +OH2 -23.22692 4.54424 5.84002 +H1 -23.12897 4.31558 4.89034 +H2 -22.31699 4.38049 6.16967 +OH2 -7.10960 4.49727 11.63008 +H1 -6.51578 3.72380 11.49671 +H2 -6.56858 5.22763 11.28723 +OH2 -5.74869 2.16047 11.51932 +H1 -6.62065 1.74895 11.67341 +H2 -5.15774 1.41507 11.75774 +OH2 -8.03319 -2.16563 -4.29755 +H1 -7.08271 -1.95243 -4.64394 +H2 -8.49909 -2.01618 -5.22624 +OH2 -7.50790 1.15273 8.73009 +H1 -8.40372 1.48705 8.62614 +H2 -6.97136 1.91586 8.41613 +OH2 -23.10267 -0.35454 11.32813 +H1 -22.40203 -0.64596 11.94685 +H2 -23.87657 -0.31064 11.92534 +OH2 -5.32304 -4.46770 13.62932 +H1 -4.72019 -5.10268 13.18712 +H2 -5.37533 -3.74678 12.96253 +OH2 -22.15223 -1.84594 4.68853 +H1 -21.74261 -2.72972 4.77960 +H2 -21.46090 -1.28244 5.07249 +OH2 -23.33229 1.54300 6.30312 +H1 -22.74466 1.28998 5.57031 +H2 -23.11038 2.47542 6.42217 +OH2 -5.93035 -2.62088 11.76486 +H1 -6.76404 -2.10558 11.74202 +H2 -6.10949 -3.23361 11.02224 +OH2 -23.11873 -2.79896 -0.32745 +H1 -24.00948 -2.77600 -0.70725 +H2 -22.78119 -1.91117 -0.61804 +OH2 -8.78857 12.41864 1.88621 +H1 -8.06389 12.37791 1.22652 +H2 -8.36795 12.88982 2.62137 +OH2 24.25815 -4.02988 8.22963 +H1 23.36097 -4.21173 8.58812 +H2 24.15993 -3.13052 7.89722 +OH2 -21.28116 9.20725 12.09100 +H1 -22.09413 9.53879 11.68698 +H2 -21.57446 9.04071 13.00883 +OH2 -18.24408 10.45811 8.64284 +H1 -18.54644 11.35299 8.38069 +H2 -17.30262 10.54172 8.38276 +OH2 -14.29664 11.63412 11.38719 +H1 -14.15610 11.34944 12.31538 +H2 -13.46058 12.12030 11.21933 +OH2 -11.99031 13.09351 11.01729 +H1 -11.26763 12.60393 10.59995 +H2 -11.54220 13.43106 11.82332 +OH2 -6.88046 -4.58153 10.02651 +H1 -7.38485 -4.22671 9.27818 +H2 -6.56839 -5.44108 9.66926 +OH2 -21.30855 13.46400 8.67632 +H1 -22.14185 13.88470 8.37476 +H2 -21.25945 13.80122 9.58019 +OH2 -18.64511 13.10456 7.91543 +H1 -19.58731 13.30300 8.11082 +H2 -18.51937 13.59910 7.07954 +OH2 -13.97522 12.84427 6.99504 +H1 -14.43392 13.25964 6.23924 +H2 -13.84181 13.61043 7.59021 +OH2 -11.63601 11.64118 7.96780 +H1 -12.46606 12.02558 7.62104 +H2 -10.98981 12.32050 7.70379 +OH2 -9.22976 13.29260 7.95046 +H1 -9.06957 14.23102 7.71252 +H2 -8.81235 12.83190 7.18877 +OH2 -21.57912 12.14724 5.35501 +H1 -21.75129 11.74166 6.22503 +H2 -20.75094 11.68947 5.09168 +OH2 -19.45989 10.77931 4.42234 +H1 -19.58462 9.84664 4.71361 +H2 -18.54995 10.95372 4.74361 +OH2 -16.82883 11.11490 5.33555 +H1 -16.71878 10.17350 5.09616 +H2 -16.49387 11.08835 6.25294 +OH2 -13.48233 -3.05064 4.63068 +H1 -14.22605 -3.67494 4.67845 +H2 -12.92168 -3.43944 3.94084 +OH2 -8.49210 -5.05189 4.07926 +H1 -8.11544 -4.24882 4.46672 +H2 -9.35381 -4.71857 3.75750 +OH2 -21.11099 -4.55570 1.87495 +H1 -21.96672 -4.71688 1.45516 +H2 -20.69368 -5.44485 1.79012 +OH2 -22.15501 -4.56970 -2.24645 +H1 -21.63535 -4.14700 -2.95263 +H2 -22.33899 -3.81254 -1.66454 +OH2 -16.38066 -4.77801 1.96261 +H1 -16.06720 -3.89018 1.74247 +H2 -16.37686 -4.72991 2.92813 +OH2 -11.13851 -4.56635 3.30968 +H1 -11.28469 -4.52875 2.35784 +H2 -11.43939 -5.46679 3.54742 +OH2 -9.64617 -4.56363 -0.74296 +H1 -10.41029 -3.98835 -0.84128 +H2 -10.06491 -5.42614 -0.55731 +OH2 -21.77026 11.61919 -1.62295 +H1 -22.70092 11.32103 -1.71338 +H2 -21.86894 12.57229 -1.86588 +OH2 -20.19890 -2.89101 -3.74770 +H1 -19.63281 -3.47512 -4.28803 +H2 -19.55829 -2.53865 -3.09455 +OH2 -15.53975 -2.14872 -1.09841 +H1 -15.04052 -2.81073 -0.59935 +H2 -14.99229 -1.37637 -0.91753 +OH2 -13.49972 12.48531 -2.92506 +H1 -12.54275 12.65761 -3.05274 +H2 -13.66624 11.93574 -3.72815 +OH2 -6.79754 12.30317 -0.04902 +H1 -6.95745 11.40302 -0.42194 +H2 -6.93656 12.85632 -0.84549 +OH2 -21.09143 -3.69103 11.45943 +H1 -21.66547 -4.44006 11.74890 +H2 -20.26343 -3.97445 11.90240 +OH2 -19.11217 -4.59066 13.18510 +H1 -18.23431 -4.94275 12.96856 +H2 -19.51769 -5.35819 13.64233 +OH2 -20.42282 12.26261 -4.39925 +H1 -20.72278 11.96218 -3.52727 +H2 -19.64231 11.67633 -4.54661 +OH2 -10.52631 -5.06494 13.26679 +H1 -10.63868 -5.56151 14.10793 +H2 -9.57321 -5.21661 13.08409 +OH2 -7.80895 10.85486 11.98991 +H1 -8.41804 10.85660 11.22294 +H2 -7.81458 11.80495 12.22229 +OH2 9.86494 7.26654 3.87805 +H1 9.07030 6.80690 4.17247 +H2 10.01738 7.89970 4.60625 +OH2 6.84659 12.05449 4.18298 +H1 7.33941 11.47021 3.55752 +H2 6.30509 11.40306 4.63900 +OH2 12.94281 -1.99833 6.74075 +H1 13.20418 -1.29060 7.36151 +H2 13.42874 -1.73906 5.93819 +OH2 7.04109 0.78349 5.80875 +H1 7.77248 0.19001 5.99689 +H2 7.42414 1.37279 5.13999 +OH2 13.46649 -0.37198 8.97954 +H1 12.73753 0.23017 8.71355 +H2 13.41150 -0.30681 9.94291 +OH2 9.65901 -1.84297 3.99674 +H1 9.34692 -1.79587 4.90904 +H2 10.31001 -1.12283 3.97985 +OH2 -3.74409 7.55541 -0.34773 +H1 -3.81368 7.84907 -1.25971 +H2 -2.85214 7.88834 -0.11399 +OH2 10.04401 9.12772 6.01985 +H1 9.06589 9.13052 6.15788 +H2 10.19219 10.06476 5.78013 +OH2 10.41489 -2.96709 7.63444 +H1 9.66894 -2.52624 7.17932 +H2 11.18609 -2.62165 7.13653 +OH2 8.36784 10.61123 2.47035 +H1 8.79104 9.83919 2.05389 +H2 8.97103 11.32606 2.17302 +OH2 9.95752 8.49210 1.37361 +H1 9.57256 7.76887 0.86548 +H2 10.05740 8.08506 2.25895 +OH2 11.14624 7.00674 9.62082 +H1 11.01040 6.44546 8.82557 +H2 11.18670 7.89956 9.20907 +OH2 12.88597 3.61723 7.91977 +H1 12.13727 4.25165 7.83273 +H2 13.40277 3.86788 7.12058 +OH2 9.01355 2.24966 9.73130 +H1 8.85434 3.01531 10.31583 +H2 8.31482 2.42062 9.04860 +OH2 7.44550 9.19320 6.70681 +H1 7.17962 9.84163 7.37810 +H2 7.11941 8.34587 7.08269 +OH2 2.01813 8.12195 10.60443 +H1 1.40769 8.74358 11.06336 +H2 1.52942 7.98437 9.78164 +OH2 -1.19467 3.84910 10.33953 +H1 -1.09316 4.74254 10.72278 +H2 -2.08633 3.91912 9.94591 +OH2 0.08262 9.84493 11.45183 +H1 0.10051 10.17891 10.52446 +H2 -0.88279 9.79067 11.62970 +OH2 11.85918 -4.99570 -2.05311 +H1 10.95575 -4.75372 -1.75813 +H2 12.30285 -4.13224 -2.01692 +OH2 12.73296 9.51121 -3.70203 +H1 12.98912 10.44972 -3.56615 +H2 13.61198 9.07836 -3.68501 +OH2 -4.37707 6.37386 8.73517 +H1 -4.77600 6.33406 7.84578 +H2 -4.19286 5.43264 8.94064 +OH2 13.76869 9.98191 11.59626 +H1 13.58782 9.02783 11.46925 +H2 12.85641 10.28828 11.80888 +OH2 4.52547 9.16014 10.18147 +H1 4.47761 10.04338 10.60810 +H2 3.62483 8.82075 10.37907 +OH2 5.59844 13.21731 -0.23836 +H1 5.08155 12.96272 -1.02466 +H2 5.03895 13.88263 0.18963 +OH2 7.98092 12.28870 -3.26166 +H1 8.47730 11.51810 -3.60747 +H2 8.06592 12.14519 -2.29410 +OH2 7.99118 12.03944 -0.50656 +H1 7.09533 12.41084 -0.31643 +H2 7.87877 11.15002 -0.13780 +OH2 10.74980 1.20437 11.71185 +H1 10.09157 1.56033 11.08356 +H2 10.76739 0.26300 11.44948 +OH2 -2.31223 8.01953 9.62987 +H1 -1.85100 7.48816 10.29999 +H2 -3.00157 7.40881 9.31362 +OH2 5.29538 -4.56710 9.29001 +H1 5.96006 -5.01931 9.86034 +H2 4.58378 -4.41832 9.93707 +OH2 8.27171 -0.47815 9.82667 +H1 7.59597 -0.55677 10.53720 +H2 8.33151 0.48733 9.69972 +OH2 5.29982 1.78223 12.05304 +H1 4.77077 1.02493 12.38201 +H2 6.14685 1.63126 12.51697 +OH2 -1.54274 1.22168 8.45224 +H1 -1.23277 1.63783 9.26336 +H2 -1.98618 0.40981 8.75561 +OH2 6.88605 2.41431 8.08296 +H1 6.80887 2.00355 7.19962 +H2 6.08627 2.05269 8.51238 +OH2 8.11673 -1.96812 6.24643 +H1 7.50739 -1.96954 7.02581 +H2 7.48202 -1.82014 5.53680 +OH2 11.07202 13.56447 12.54755 +H1 11.29126 13.98147 11.69489 +H2 11.83842 13.82433 13.09453 +OH2 -1.31278 6.21824 11.80782 +H1 -0.64621 6.27450 12.51769 +H2 -2.13673 6.30081 12.32490 +OH2 10.87259 5.40533 7.39356 +H1 11.32507 6.00719 6.77103 +H2 10.04965 5.18892 6.89596 +OH2 5.06883 6.40740 9.93205 +H1 5.29521 6.17478 10.83807 +H2 4.86907 7.36028 10.00244 +OH2 -3.96052 3.89272 9.89203 +H1 -3.95495 3.56109 10.81082 +H2 -4.62771 3.31440 9.48674 +OH2 3.06308 3.56838 12.07125 +H1 2.52364 3.29328 11.30626 +H2 3.91506 3.13561 11.86987 +OH2 7.36446 8.98971 10.05117 +H1 6.40495 9.06213 9.90318 +H2 7.41763 9.23637 10.99658 +OH2 13.34174 1.08993 -2.36084 +H1 12.41629 0.86309 -2.58523 +H2 13.28768 2.07578 -2.39305 +OH2 13.40075 7.20292 11.14336 +H1 12.46145 7.23311 10.85882 +H2 13.81420 6.95247 10.28701 +OH2 11.73301 9.83943 -1.02881 +H1 11.09939 9.22754 -0.62720 +H2 11.82633 9.50790 -1.93831 +OH2 8.69434 4.59210 5.80715 +H1 7.83820 4.80906 5.41533 +H2 8.88487 3.74113 5.36299 +OH2 3.24098 10.75961 8.00329 +H1 3.84132 11.50637 7.79288 +H2 3.84958 10.14040 8.43500 +OH2 6.76420 6.73799 7.76545 +H1 6.09673 6.55119 8.45516 +H2 7.11019 5.85911 7.57992 +OH2 9.21012 7.76643 -3.25229 +H1 9.41748 6.96594 -2.74230 +H2 8.26069 7.84738 -3.06642 +OH2 9.42651 11.20249 9.82843 +H1 8.57947 10.80127 9.54669 +H2 9.47201 11.98396 9.23527 +OH2 13.60063 12.07562 -3.17713 +H1 14.27336 12.66192 -3.57966 +H2 12.87239 12.70430 -2.99089 +OH2 -2.73738 -1.23965 9.37948 +H1 -3.67483 -1.12663 9.13002 +H2 -2.77362 -1.99735 9.97089 +OH2 -2.72520 10.46928 7.94263 +H1 -2.69604 9.52842 8.17489 +H2 -2.06109 10.81957 8.54668 +OH2 3.08636 8.66902 -4.74734 +H1 2.89141 7.79376 -5.13211 +H2 3.14316 8.46795 -3.80089 +OH2 6.45980 -2.09572 8.36478 +H1 7.00350 -1.64362 9.03736 +H2 6.06073 -2.83257 8.85562 +OH2 4.95377 1.00996 9.42489 +H1 5.09989 1.26709 10.35828 +H2 5.00849 0.04796 9.45937 +OH2 10.78157 -1.29378 10.37112 +H1 9.82643 -1.11435 10.21699 +H2 11.00946 -1.67267 9.51052 +OH2 9.21897 2.12372 4.52941 +H1 9.37636 2.03372 3.58504 +H2 9.90665 1.52978 4.90418 +OH2 10.70997 11.85987 5.95060 +H1 10.56008 12.56554 5.28077 +H2 11.69004 11.84893 5.99331 +OH2 -3.54594 12.67716 12.44626 +H1 -2.85287 12.45744 13.11356 +H2 -3.77278 11.78729 12.13406 +OH2 0.64625 10.99415 13.84049 +H1 1.55024 10.71714 14.03564 +H2 0.50799 10.56617 12.96663 +OH2 4.93851 10.65124 -4.92261 +H1 4.22346 9.97640 -4.86091 +H2 5.72188 10.08404 -4.86309 +OH2 7.27456 9.62144 12.72112 +H1 7.08640 8.76832 13.17463 +H2 8.04712 9.94689 13.22655 +OH2 9.40493 10.22295 -4.51524 +H1 9.46899 9.39109 -3.99881 +H2 10.24502 10.22369 -5.00282 +OH2 -3.75810 6.25346 13.15650 +H1 -3.71888 5.28391 13.02707 +H2 -4.46802 6.51010 12.52975 +OH2 2.70145 6.37492 12.64199 +H1 2.55112 6.83780 11.78968 +H2 2.95140 5.47506 12.34953 +OH2 6.22699 7.60684 -4.55946 +H1 5.81037 7.50783 -3.69079 +H2 6.26599 6.66807 -4.85071 +OH2 8.55120 6.31888 10.33849 +H1 9.44088 6.66922 10.14762 +H2 7.99683 7.03212 9.96922 +OH2 -3.03387 3.56101 12.69559 +H1 -2.15684 3.38890 12.32554 +H2 -2.87192 3.50877 13.66299 +OH2 1.18056 2.46599 10.08576 +H1 0.37695 3.02678 10.04431 +H2 1.76149 2.92809 9.43247 +OH2 6.14499 4.90315 13.34047 +H1 6.82726 4.43080 12.84491 +H2 5.77979 4.19904 13.90565 +OH2 12.40350 4.91025 -4.91319 +H1 11.52791 4.53215 -4.75842 +H2 12.17822 5.86989 -4.86857 +OH2 1.58631 -0.01570 11.01980 +H1 1.37275 -0.52007 10.22666 +H2 1.52777 0.90638 10.66740 +OH2 3.16746 3.70378 8.79731 +H1 3.71365 2.97312 8.48705 +H2 3.58452 4.46992 8.38478 +OH2 7.58871 1.28552 13.58092 +H1 7.91017 0.37730 13.68599 +H2 8.41150 1.77205 13.41847 +OH2 8.98210 4.17231 11.90187 +H1 8.69416 4.97029 11.39316 +H2 9.95465 4.25507 11.79820 +OH2 -0.08762 0.48375 13.23654 +H1 -0.91460 0.00689 13.02946 +H2 0.37471 0.47014 12.37580 +OH2 3.83565 -0.46376 12.56328 +H1 3.35333 -0.71975 13.37463 +H2 3.06935 -0.33396 11.96308 +OH2 6.37686 -1.15138 11.60820 +H1 5.49709 -1.05404 12.02600 +H2 6.89098 -1.60883 12.30386 +OH2 8.16014 -2.26137 13.51012 +H1 8.14556 -3.23894 13.42541 +H2 7.87816 -2.13037 14.43991 +OH2 -2.15479 -1.42054 12.80876 +H1 -2.14505 -2.24853 12.29617 +H2 -2.03716 -1.76557 13.71976 +OH2 3.01398 -4.90711 11.33850 +H1 3.54811 -5.72953 11.42312 +H2 2.18130 -5.25217 11.00831 +OH2 3.12544 -3.61239 13.83993 +H1 3.12036 -3.90672 12.90742 +H2 2.56858 -2.80261 13.80917 +OH2 2.27525 13.46188 -3.67598 +H1 2.94905 12.97758 -3.17043 +H2 2.83041 14.17374 -4.03890 +OH2 -4.80245 13.26153 1.54873 +H1 -5.46698 13.02195 0.86336 +H2 -4.46447 12.39129 1.77332 +OH2 13.42002 11.95301 6.43121 +H1 13.40495 12.16879 7.38070 +H2 14.22018 12.41594 6.12856 +OH2 12.82024 11.76668 9.23406 +H1 12.24513 11.05374 8.88694 +H2 13.36071 11.26191 9.85948 +OH2 11.35356 7.47068 14.01325 +H1 10.49553 7.57321 14.47181 +H2 11.83898 8.24918 14.35559 +OH2 13.10497 5.61453 -0.71767 +H1 13.78110 6.30072 -0.59457 +H2 13.11087 5.12294 0.11857 +OH2 13.07592 3.71788 1.40090 +H1 12.20324 3.91186 1.76279 +H2 13.66247 3.81779 2.17800 +OH2 13.16613 6.82712 6.43890 +H1 13.64047 6.15797 5.91486 +H2 13.39355 7.65866 5.96861 +OH2 11.22699 9.53453 8.52176 +H1 10.47495 10.00503 8.93267 +H2 10.88897 9.37409 7.61181 +OH2 13.35157 3.75843 -2.63807 +H1 12.91519 4.18236 -3.40929 +H2 13.04586 4.38310 -1.93624 +OH2 11.71651 4.46047 11.63046 +H1 12.34829 3.74512 11.41565 +H2 11.98014 5.17047 11.02741 +OH2 13.28695 2.18039 11.42574 +H1 12.36592 1.85401 11.53254 +H2 13.77429 1.37688 11.70949 +OH2 11.03037 0.38648 5.58985 +H1 11.98587 0.51105 5.40175 +H2 11.03723 0.57957 6.54564 +OH2 11.35518 1.32897 8.26066 +H1 10.54019 1.66000 8.68477 +H2 11.85729 2.16244 8.13371 +OH2 -4.48392 -0.23060 11.90459 +H1 -3.58978 -0.50021 12.20051 +H2 -4.95206 -1.08939 11.96582 +OH2 13.55753 -4.43843 13.58411 +H1 14.15968 -5.09174 13.16394 +H2 13.52988 -3.73260 12.90316 +OH2 11.59627 -2.90718 0.18950 +H1 11.52247 -3.11372 1.13635 +H2 10.76349 -3.28668 -0.15437 +OH2 12.93118 -2.57967 11.67797 +H1 12.09458 -2.07105 11.71343 +H2 12.71768 -3.19296 10.94602 +OH2 13.39100 -2.51882 -3.06265 +H1 13.61471 -3.23934 -3.69179 +H2 12.71256 -2.02459 -3.55051 +OH2 10.19462 12.54542 1.90860 +H1 10.83182 12.41629 1.17666 +H2 10.74797 12.97324 2.57110 +OH2 -2.51928 9.71078 12.33532 +H1 -3.35430 9.65740 11.83449 +H2 -2.75934 9.29868 13.17270 +OH2 0.57986 10.67981 8.90686 +H1 0.40975 11.58186 8.56459 +H2 1.47738 10.55289 8.54065 +OH2 4.51544 11.64228 11.40542 +H1 4.66884 11.36702 12.33357 +H2 5.33910 12.14340 11.22338 +OH2 6.79768 13.12618 10.99663 +H1 7.46585 12.63449 10.49723 +H2 7.30758 13.42145 11.78069 +OH2 12.03577 -4.55151 9.87611 +H1 11.28268 -4.44893 9.26742 +H2 12.31579 -5.47522 9.67087 +OH2 -2.23230 13.62771 8.70823 +H1 -3.04200 14.05158 8.34973 +H2 -2.25538 13.94001 9.61881 +OH2 0.32898 13.19419 7.90093 +H1 -0.62340 13.36199 8.09031 +H2 0.41975 13.60548 7.01751 +OH2 4.87847 12.80667 7.08262 +H1 4.43250 13.18649 6.29934 +H2 4.99793 13.60187 7.63675 +OH2 7.20238 11.70001 8.08377 +H1 6.35909 11.99220 7.67891 +H2 7.83002 12.28875 7.64139 +OH2 9.73863 13.32962 8.04894 +H1 9.81026 14.25702 7.74342 +H2 10.07029 12.84524 7.25948 +OH2 -2.77386 12.18296 5.76244 +H1 -2.74869 11.78055 6.65904 +H2 -2.45575 11.42712 5.25426 +OH2 2.41009 11.38897 5.41777 +H1 2.39555 10.52677 4.97251 +H2 2.56875 11.11738 6.34026 +OH2 10.20052 -4.90108 4.12869 +H1 11.06589 -4.56092 3.79400 +H2 9.67588 -4.10358 3.98086 +OH2 12.26070 -3.89184 2.77006 +H1 12.95216 -4.44280 2.34524 +H2 12.72917 -3.02693 2.81094 +OH2 9.46363 -4.26369 -0.89657 +H1 8.85881 -4.00805 -1.62280 +H2 8.94712 -4.92736 -0.43109 +OH2 -3.56057 11.17536 -1.38771 +H1 -4.34341 11.47486 -1.87996 +H2 -3.06550 11.99624 -1.29109 +OH2 5.05864 12.66428 -3.00553 +H1 6.02776 12.74698 -3.02919 +H2 4.94493 11.91774 -3.62706 +OH2 12.17720 12.31318 -0.02270 +H1 12.05741 11.39716 -0.37342 +H2 11.98505 12.83494 -0.82983 +OH2 -2.37535 -3.94240 11.44952 +H1 -2.90595 -4.69762 11.79337 +H2 -1.52643 -4.12259 11.90753 +OH2 -0.31209 -4.59428 13.15662 +H1 0.60322 -4.87524 13.28311 +H2 -0.79572 -5.33706 13.57900 +OH2 8.33843 -5.03085 13.24647 +H1 8.22132 -5.53045 14.08451 +H2 9.29062 -5.18337 13.06693 +OH2 11.16244 10.85714 11.97440 +H1 10.51642 10.83155 11.23462 +H2 11.08136 11.79703 12.23396 +OH2 16.87588 3.58509 6.94681 +H1 16.89651 2.74371 7.44126 +H2 17.74700 3.94837 7.15145 +OH2 18.02275 8.23250 5.35272 +H1 17.79551 7.32229 5.06660 +H2 18.99732 8.13980 5.41655 +OH2 14.64734 1.55850 0.39019 +H1 14.08635 2.30607 0.68331 +H2 14.14213 1.24146 -0.37426 +OH2 15.08099 3.84727 3.27227 +H1 15.43676 2.95339 3.48023 +H2 15.83055 4.27663 2.84464 +OH2 23.14736 6.72847 6.02357 +H1 23.76439 5.96625 5.92301 +H2 23.69102 7.45825 5.66594 +OH2 19.21886 -1.00502 3.36833 +H1 19.42591 -0.20493 2.84357 +H2 18.78629 -1.56161 2.68449 +OH2 15.97988 1.36237 4.01153 +H1 16.58607 0.88582 4.61222 +H2 16.24612 0.97855 3.14992 +OH2 20.78806 2.75538 3.52661 +H1 21.58729 2.22103 3.73273 +H2 20.33524 2.14937 2.90138 +OH2 18.18386 -2.06057 7.46903 +H1 17.94566 -1.44564 6.74806 +H2 17.43373 -1.91179 8.07973 +OH2 20.97022 5.68381 7.49856 +H1 20.38598 6.39873 7.83770 +H2 21.67254 6.20485 7.05941 +OH2 17.72829 -0.24791 5.44803 +H1 18.37893 0.31162 5.92567 +H2 18.30803 -0.58914 4.72201 +OH2 19.44048 7.74181 8.69452 +H1 19.46302 8.69481 8.47261 +H2 18.47306 7.63630 8.81432 +OH2 15.27757 7.40057 -0.78996 +H1 14.97572 7.84693 -1.60156 +H2 15.53682 8.16357 -0.23148 +OH2 21.56643 -5.20141 4.75795 +H1 21.26395 -6.12944 4.86325 +H2 20.82560 -4.71305 5.17265 +OH2 19.39644 4.84460 2.28599 +H1 19.17122 4.52830 1.38620 +H2 19.96652 4.12307 2.62200 +OH2 20.69845 7.94521 5.14275 +H1 20.87382 8.14213 4.21219 +H2 21.44853 7.37342 5.38496 +OH2 19.77729 3.62646 6.01348 +H1 20.22282 3.48652 5.14974 +H2 20.25772 4.39496 6.38315 +OH2 20.89368 7.96240 11.07479 +H1 20.27319 8.68282 11.30721 +H2 20.49273 7.68548 10.22420 +OH2 17.69349 3.97845 10.16835 +H1 17.73717 4.80037 10.68067 +H2 16.73213 3.94120 9.96646 +OH2 18.92024 9.87185 11.39467 +H1 18.95059 10.18944 10.46442 +H2 17.96131 9.74716 11.54320 +OH2 18.54494 4.00194 -0.30120 +H1 18.04733 4.65788 -0.84245 +H2 17.87602 3.31683 -0.19817 +OH2 14.47926 6.37171 8.79150 +H1 13.94970 6.56038 7.98126 +H2 14.61880 5.41307 8.71890 +OH2 14.28664 9.22996 5.48744 +H1 15.21453 9.18270 5.75528 +H2 13.96846 9.99183 6.00303 +OH2 23.33679 9.32367 10.78940 +H1 22.89666 10.13371 10.52528 +H2 22.59750 8.68846 10.78604 +OH2 23.64693 13.22363 0.17718 +H1 23.42115 12.93243 -0.71772 +H2 24.14265 14.04100 -0.00519 +OH2 17.42937 11.71929 1.81993 +H1 17.51759 11.39544 2.74275 +H2 16.86513 11.02006 1.43009 +OH2 16.76957 7.73131 9.38814 +H1 16.76386 7.34981 10.26993 +H2 15.94287 7.34700 9.02273 +OH2 19.32367 -3.97345 5.84458 +H1 18.53059 -4.04082 5.27010 +H2 19.04031 -3.24296 6.43102 +OH2 23.55921 -1.63889 -3.28320 +H1 22.90287 -1.89974 -2.61137 +H2 23.31554 -2.24672 -4.00254 +OH2 19.54155 1.09959 7.01349 +H1 18.84128 1.18203 7.69315 +H2 19.60426 2.02258 6.68005 +OH2 19.45282 1.18123 1.70270 +H1 18.49287 1.00053 1.59781 +H2 19.77758 1.01362 0.79420 +OH2 17.23296 1.28529 8.55957 +H1 17.18435 1.73643 9.41257 +H2 16.79748 0.42950 8.75812 +OH2 20.49014 -1.17663 -4.72424 +H1 20.08608 -1.40589 -3.86420 +H2 19.84423 -0.52249 -5.05805 +OH2 13.79397 -1.68643 2.58042 +H1 14.45122 -1.60191 3.29822 +H2 14.32062 -1.62360 1.77148 +OH2 21.83730 -1.45159 2.67352 +H1 20.96708 -1.53129 3.10712 +H2 22.40063 -1.20038 3.41675 +OH2 16.84821 0.35263 1.55484 +H1 16.04527 0.67405 1.07742 +H2 16.95838 -0.55023 1.20450 +OH2 20.52700 0.49157 -0.79359 +H1 21.41822 0.32844 -0.41196 +H2 20.73511 1.04340 -1.55861 +OH2 17.69662 6.37712 12.14728 +H1 17.45707 7.31575 12.08130 +H2 16.89627 6.03572 12.59073 +OH2 22.94888 1.11336 4.12455 +H1 23.83045 1.09152 3.73003 +H2 23.17169 1.01365 5.06787 +OH2 18.06558 -2.36938 1.28223 +H1 17.41578 -3.07995 1.49771 +H2 18.72219 -2.89289 0.80581 +OH2 21.94801 -0.29386 7.21947 +H1 21.19635 0.31221 7.06396 +H2 22.58404 0.24884 7.72188 +OH2 22.31637 6.61043 -1.26751 +H1 21.74226 5.91611 -1.64698 +H2 22.07948 6.55500 -0.31621 +OH2 17.89129 5.61607 4.52772 +H1 18.45052 5.42840 3.74697 +H2 17.97933 4.80650 5.04521 +OH2 14.94466 3.62218 9.76763 +H1 14.50838 3.19965 10.53491 +H2 14.26450 3.44555 9.08741 +OH2 20.07874 9.02985 1.84596 +H1 20.17776 9.91545 1.46368 +H2 19.11914 8.96315 1.93139 +OH2 15.94922 3.52968 -3.34137 +H1 16.41156 4.21962 -2.82422 +H2 15.01988 3.70335 -3.06271 +OH2 21.31369 6.64291 1.27529 +H1 20.99119 7.55211 1.44039 +H2 20.61379 6.11616 1.70180 +OH2 22.08812 10.59307 8.14454 +H1 22.42386 11.39535 7.68216 +H2 22.90273 10.08198 8.18737 +OH2 19.98946 11.91321 0.94832 +H1 19.02269 11.85982 1.12709 +H2 20.14257 12.85967 1.13633 +OH2 16.13689 -1.26048 9.18589 +H1 15.19761 -1.04971 9.00216 +H2 16.04716 -2.03609 9.76097 +OH2 16.08101 10.42564 7.66666 +H1 16.42923 9.66326 8.15534 +H2 16.34696 11.17566 8.22267 +OH2 21.79485 8.86540 -5.00854 +H1 21.85418 7.97096 -5.38988 +H2 21.35642 8.67434 -4.14837 +OH2 20.75196 8.48049 -2.52352 +H1 21.35416 7.89544 -2.01464 +H2 20.86969 9.34044 -2.06744 +OH2 17.01422 5.60694 -1.89290 +H1 16.31421 6.11277 -1.42109 +H2 17.39886 6.33666 -2.41837 +OH2 23.76471 10.61872 -1.81654 +H1 22.80063 10.63658 -1.65686 +H2 23.80057 10.64708 -2.79327 +OH2 22.84988 -0.26048 0.48245 +H1 23.77290 -0.37390 0.78691 +H2 22.40305 -0.60709 1.29186 +OH2 23.35873 0.97101 9.42822 +H1 22.63038 1.21035 10.00165 +H2 23.96659 0.49856 10.03051 +OH2 21.09651 11.02206 -1.48146 +H1 21.25674 11.84937 -1.99063 +H2 20.59463 11.36518 -0.71672 +OH2 19.56376 -1.78516 -2.21250 +H1 19.54684 -0.99314 -1.64416 +H2 20.38725 -2.20667 -1.90127 +OH2 17.85608 7.92158 -3.29261 +H1 18.53867 8.52153 -2.95048 +H2 18.39023 7.41323 -3.93755 +OH2 16.88419 -4.21539 4.60737 +H1 16.78528 -4.31800 3.63502 +H2 16.50657 -5.05784 4.93145 +OH2 15.78307 9.73719 0.73286 +H1 15.10399 9.90472 1.40482 +H2 15.55334 10.40664 0.03851 +OH2 15.25933 12.66406 12.39773 +H1 15.92739 12.41704 13.07960 +H2 14.89300 11.80072 12.14883 +OH2 19.42306 10.88985 13.88588 +H1 20.35554 10.65841 14.04477 +H2 19.32223 10.58373 12.96060 +OH2 24.01378 10.44040 -4.66009 +H1 23.19585 9.92192 -4.81195 +H2 24.66861 9.71547 -4.53205 +OH2 15.05827 6.23373 13.14289 +H1 15.05465 5.26719 12.99059 +H2 14.37061 6.54092 12.51167 +OH2 19.47629 6.20005 -4.68998 +H1 19.78646 5.77274 -3.86794 +H2 20.30761 6.24130 -5.19628 +OH2 16.06186 3.67060 12.84939 +H1 16.35127 2.80768 12.54251 +H2 16.03635 3.56756 13.82321 +OH2 20.50446 4.70104 -2.34589 +H1 19.94464 4.30449 -1.65441 +H2 20.79313 3.91825 -2.86445 +OH2 19.99856 2.39454 10.00123 +H1 19.22703 2.99395 9.95052 +H2 20.71428 2.94626 9.61419 +OH2 21.53322 2.71162 -3.97115 +H1 21.33347 2.95912 -4.89647 +H2 22.39464 2.30594 -4.07624 +OH2 20.44090 -0.09296 10.95487 +H1 20.49044 -0.78607 10.25897 +H2 20.25110 0.71662 10.42473 +OH2 20.55738 -1.91527 8.84465 +H1 21.11278 -1.44103 8.18199 +H2 19.70716 -1.97569 8.35707 +OH2 22.16629 3.63700 8.93707 +H1 22.51994 3.05995 8.24543 +H2 21.81638 4.39555 8.42450 +OH2 18.84256 0.58547 13.09557 +H1 18.03769 0.03609 12.97025 +H2 19.31077 0.42599 12.24702 +OH2 21.58805 -4.45787 9.05069 +H1 21.18726 -3.56431 8.98607 +H2 20.90011 -5.00511 8.61929 +OH2 22.45558 0.17126 12.73547 +H1 22.11504 -0.39827 13.45127 +H2 21.74148 0.03229 12.07155 +OH2 16.82585 -1.32722 12.82635 +H1 16.78945 -2.12412 12.25733 +H2 16.90002 -1.75636 13.70795 +OH2 21.52470 -5.04985 11.75286 +H1 21.98186 -5.89641 11.70033 +H2 21.52985 -4.78557 10.80761 +OH2 22.01895 -3.52121 13.98010 +H1 21.89963 -4.03223 13.14758 +H2 21.37841 -2.79192 13.85051 +OH2 21.92692 13.31193 -2.78454 +H1 22.64131 13.56695 -3.38931 +H2 21.19373 13.75478 -3.23378 +OH2 15.13690 8.12816 -3.66296 +H1 16.10429 8.13283 -3.50360 +H2 15.05791 7.41199 -4.32673 +OH2 14.08917 13.31608 1.62559 +H1 13.48579 12.97096 0.92756 +H2 14.28410 12.48836 2.10823 +OH2 14.64342 11.07838 3.20160 +H1 14.15207 10.41315 3.71220 +H2 15.10780 11.54304 3.92078 +OH2 14.50790 4.39007 5.88218 +H1 14.63410 4.27936 4.91425 +H2 15.42336 4.21245 6.20046 +OH2 14.42018 -0.23483 12.05038 +H1 15.31427 -0.53639 12.31157 +H2 13.93714 -1.08714 12.05768 +OH2 15.47302 -1.82616 4.80955 +H1 15.94384 -2.68543 4.81900 +H2 16.17698 -1.22203 5.10124 +OH2 13.69258 1.05151 5.64406 +H1 14.38709 1.04264 4.95736 +H2 13.94197 1.83063 6.15198 +OH2 14.19412 -2.26903 -0.47110 +H1 13.30888 -2.38920 -0.06701 +H2 13.92478 -2.21642 -1.41124 +OH2 14.27667 -3.90240 8.23799 +H1 13.51961 -4.05776 8.82418 +H2 13.86416 -3.33546 7.55493 +OH2 16.35395 9.14750 12.33418 +H1 15.53039 9.44678 11.89924 +H2 16.08067 9.19884 13.26214 +OH2 19.43116 10.55871 8.72025 +H1 19.22341 11.43853 8.33477 +H2 20.39544 10.54041 8.52292 +OH2 16.49781 13.32989 8.70354 +H1 15.70640 13.80172 8.35705 +H2 16.71989 13.90393 9.44439 +OH2 19.20508 13.12530 7.65645 +H1 18.28427 13.41238 7.80224 +H2 19.42740 13.55132 6.80741 +OH2 23.47683 12.52491 6.84860 +H1 22.84273 12.92165 6.21007 +H2 23.87759 13.34205 7.20081 +OH2 16.07790 12.09134 5.45132 +H1 16.04598 11.52909 6.25492 +H2 16.90229 11.74005 5.04815 +OH2 18.08999 10.71017 4.28995 +H1 17.94630 9.80183 4.64656 +H2 19.05821 10.79436 4.40227 +OH2 20.92303 10.77133 4.56495 +H1 21.01235 10.17315 5.31807 +H2 21.04160 11.66065 4.97213 +OH2 16.55570 -4.52589 1.89362 +H1 15.63160 -4.73677 1.62594 +H2 16.96586 -5.41349 1.78349 +OH2 15.55234 -4.58121 -2.00943 +H1 15.96682 -4.04028 -2.69676 +H2 15.13381 -3.91619 -1.44211 +OH2 21.22066 -4.74305 1.95206 +H1 22.10668 -4.96291 1.62898 +H2 21.36521 -4.67906 2.91620 +OH2 15.42342 11.64142 -1.17955 +H1 14.67770 11.62364 -1.81689 +H2 15.90595 12.40685 -1.50492 +OH2 17.45783 -2.72717 -3.78168 +H1 17.93900 -3.39797 -4.31204 +H2 18.13879 -2.47759 -3.12280 +OH2 22.08108 -2.52496 -1.03757 +H1 21.90005 -3.28250 -0.45198 +H2 22.20861 -1.78990 -0.40721 +OH2 16.51658 -3.80654 11.54785 +H1 15.97727 -4.58178 11.81118 +H2 17.36331 -4.03954 11.98294 +OH2 18.62617 -4.55154 13.16849 +H1 19.48875 -4.87537 12.85706 +H2 18.24764 -5.36012 13.57271 +OH2 -12.21964 23.76328 1.60931 +H1 -12.77443 24.56953 1.62520 +H2 -12.69819 23.27529 0.90553 +OH2 -12.60012 22.80790 5.34259 +H1 -12.80348 22.56031 6.27045 +H2 -13.17993 22.17780 4.88292 +OH2 -20.87781 22.49720 6.79389 +H1 -20.90069 21.62986 7.23566 +H2 -20.05268 22.85657 7.14227 +OH2 -23.01057 20.75156 0.90443 +H1 -23.48817 21.47352 1.33017 +H2 -23.73019 20.18240 0.58879 +OH2 -22.12654 22.55477 3.39483 +H1 -22.16079 21.62006 3.68428 +H2 -21.36510 22.51723 2.80154 +OH2 -5.90997 16.82375 6.69960 +H1 -5.65105 17.53723 7.31401 +H2 -5.33239 17.00986 5.93398 +OH2 -11.55397 19.70784 5.98734 +H1 -11.27864 18.77807 6.09437 +H2 -11.71274 19.73811 5.02478 +OH2 -18.04759 17.83188 3.31662 +H1 -18.00134 18.68884 2.84200 +H2 -18.56054 17.30852 2.66283 +OH2 -10.35853 18.08858 1.61387 +H1 -9.81889 17.76402 2.37255 +H2 -9.65563 18.49504 1.06593 +OH2 -21.88184 19.92224 4.01773 +H1 -21.11836 19.48731 4.44990 +H2 -21.70711 19.67026 3.08784 +OH2 -16.77571 21.74508 3.68682 +H1 -15.95237 21.26296 3.91988 +H2 -17.18186 21.11864 3.04483 +OH2 -5.42147 18.44775 8.98329 +H1 -6.10343 19.10799 8.73370 +H2 -5.32251 18.62185 9.92958 +OH2 -19.42260 16.77516 7.42079 +H1 -19.68866 17.41229 6.73120 +H2 -20.15106 16.88684 8.07427 +OH2 -9.07261 17.50161 3.93577 +H1 -9.55117 17.02212 4.62151 +H2 -8.51059 18.10277 4.47138 +OH2 -19.77333 18.58497 5.31861 +H1 -19.18461 19.17931 5.83354 +H2 -19.13135 18.23985 4.65621 +OH2 -8.45037 15.93544 7.58423 +H1 -9.14840 16.43378 7.13100 +H2 -7.64439 16.22734 7.10352 +OH2 -15.77774 13.84295 4.93263 +H1 -16.13851 12.93787 4.85563 +H2 -16.57245 14.31850 5.26189 +OH2 -13.39891 22.71100 -0.63226 +H1 -14.12755 23.09672 -1.13435 +H2 -12.68610 22.68156 -1.30544 +OH2 -13.17488 21.49505 -3.88301 +H1 -12.51402 21.76353 -3.21513 +H2 -12.63297 20.86400 -4.39810 +OH2 -6.66111 22.84815 7.64581 +H1 -7.34574 23.05250 6.97833 +H2 -5.85267 22.86464 7.07996 +OH2 -9.99115 22.79508 0.24868 +H1 -10.63770 22.96966 0.96205 +H2 -9.26009 22.35948 0.74230 +OH2 -10.01731 21.11540 9.57953 +H1 -10.12195 21.81607 10.25874 +H2 -10.40277 21.55460 8.79871 +OH2 -19.10568 23.05166 2.40826 +H1 -18.94751 22.88280 1.45319 +H2 -18.24257 22.80950 2.78229 +OH2 -17.81349 22.44528 6.10548 +H1 -17.48567 22.22399 5.20497 +H2 -17.94680 23.41356 6.02908 +OH2 -11.19080 22.37700 -2.20293 +H1 -10.62811 22.60216 -1.43081 +H2 -10.64902 22.73211 -2.95034 +OH2 -19.84969 23.07660 9.73292 +H1 -19.95728 23.98603 10.04448 +H2 -20.79296 22.81130 9.64608 +OH2 -7.30483 14.01427 -2.19658 +H1 -8.17819 14.30722 -1.86390 +H2 -6.88995 14.85455 -2.44638 +OH2 -19.33985 22.78755 -0.32094 +H1 -19.45289 23.46914 -0.99840 +H2 -19.86973 22.06064 -0.66990 +OH2 -8.12627 20.02614 11.65547 +H1 -8.79467 20.32134 11.01695 +H2 -8.06956 19.07239 11.44395 +OH2 -18.24217 14.85728 5.83341 +H1 -19.03373 14.79003 5.25504 +H2 -18.53801 15.59219 6.41127 +OH2 -13.51451 14.55804 9.15746 +H1 -13.05517 14.06587 9.86935 +H2 -14.45882 14.43270 9.38136 +OH2 -10.50585 18.39143 9.87336 +H1 -11.17330 18.34035 10.59391 +H2 -10.49098 19.34896 9.67128 +OH2 -9.59956 23.21462 -4.24810 +H1 -9.17777 23.05068 -5.09939 +H2 -8.84993 23.60666 -3.75073 +OH2 -14.00728 17.02962 -3.51181 +H1 -14.60132 16.94590 -2.74110 +H2 -14.41753 16.36924 -4.10586 +OH2 -18.14077 19.94982 7.08395 +H1 -18.87031 20.05633 7.73546 +H2 -18.01927 20.88003 6.78331 +OH2 -18.06576 20.12004 1.85447 +H1 -19.04408 20.05905 1.75734 +H2 -17.80996 19.84302 0.94564 +OH2 -12.66154 20.37844 0.67359 +H1 -12.94860 21.19060 0.20748 +H2 -11.93375 20.07001 0.09113 +OH2 -13.55100 20.62384 11.87930 +H1 -14.07675 19.88067 12.24056 +H2 -12.69733 20.47620 12.32827 +OH2 -11.92302 19.76545 3.25188 +H1 -12.29556 20.19283 2.44979 +H2 -11.40901 19.06701 2.79316 +OH2 -20.44658 20.20913 8.53722 +H1 -20.86752 20.72687 9.23755 +H2 -21.09786 19.50415 8.40630 +OH2 -17.16706 17.57500 -4.66276 +H1 -17.57974 17.40405 -3.79375 +H2 -17.76481 18.26358 -5.01401 +OH2 -23.09068 17.62557 2.14137 +H1 -22.80669 17.47942 3.07153 +H2 -22.94280 16.75129 1.75981 +OH2 -22.40636 18.05215 -1.48556 +H1 -21.85382 18.67144 -2.00274 +H2 -23.07708 17.85306 -2.16289 +OH2 -12.87289 21.44854 7.70082 +H1 -12.32312 20.89377 7.09907 +H2 -13.18590 20.75786 8.31654 +OH2 -15.25614 17.41336 2.75116 +H1 -16.15728 17.50161 3.12424 +H2 -14.75012 17.07131 3.51320 +OH2 -20.65581 19.41626 1.50552 +H1 -21.45240 19.75059 1.04032 +H2 -20.60446 18.49456 1.19624 +OH2 -17.52087 19.22953 -0.65870 +H1 -16.54660 19.24350 -0.61956 +H2 -17.71684 19.69123 -1.50769 +OH2 -11.21004 16.93682 6.09837 +H1 -11.73614 16.96037 6.92772 +H2 -11.87774 16.59447 5.47863 +OH2 -18.10250 20.22291 -3.11318 +H1 -18.62553 19.99362 -3.90377 +H2 -17.33517 20.67764 -3.51703 +OH2 -14.44753 20.51031 4.65970 +H1 -13.72432 20.01503 4.23967 +H2 -14.72044 19.90745 5.37827 +OH2 -19.53526 16.62547 1.30317 +H1 -20.03429 15.82777 1.58157 +H2 -19.15184 16.32724 0.46929 +OH2 -15.59035 18.97879 7.01967 +H1 -16.47191 19.40440 7.08266 +H2 -15.13439 19.30119 7.82166 +OH2 -11.45247 17.45425 -2.73169 +H1 -12.39343 17.45333 -3.03030 +H2 -11.32224 18.36114 -2.39743 +OH2 -10.69306 19.69191 -1.19040 +H1 -9.78993 19.48863 -0.87145 +H2 -10.55026 20.51077 -1.69290 +OH2 -22.46560 22.23638 9.81451 +H1 -22.57486 22.14704 10.78675 +H2 -23.38007 22.39570 9.52709 +OH2 -15.92349 22.13806 12.18982 +H1 -16.57045 21.88864 11.50020 +H2 -15.10187 21.74644 11.83586 +OH2 -6.11688 19.83453 -1.29584 +H1 -5.90946 19.07023 -1.88829 +H2 -6.09712 20.56400 -1.94464 +OH2 -9.93717 22.74070 6.55700 +H1 -10.81510 22.84098 6.15384 +H2 -9.36642 22.85358 5.78249 +OH2 -22.04291 22.48097 -3.70034 +H1 -21.37147 23.03225 -3.26091 +H2 -22.81506 22.96142 -3.36885 +OH2 -21.32257 17.14077 9.42366 +H1 -21.99093 17.64130 9.93331 +H2 -21.26068 16.32916 9.95534 +OH2 -12.55140 17.07671 8.50664 +H1 -11.76954 17.23916 9.06673 +H2 -12.85303 16.18672 8.78928 +OH2 -11.73779 16.39025 -0.17027 +H1 -11.63417 16.79747 -1.05792 +H2 -11.27127 17.03703 0.40273 +OH2 -14.88636 18.76029 0.34555 +H1 -14.09205 19.31890 0.48006 +H2 -15.03403 18.42237 1.25380 +OH2 -13.92433 19.45710 9.24616 +H1 -13.74266 19.66630 10.18071 +H2 -13.51490 18.57515 9.12839 +OH2 -14.13732 15.42766 0.88031 +H1 -14.34403 16.14105 1.51431 +H2 -13.25979 15.72638 0.54404 +OH2 -18.13322 16.90653 -2.13658 +H1 -18.19463 17.71751 -1.59622 +H2 -17.22972 16.61301 -1.88518 +OH2 -8.04357 17.48103 10.43226 +H1 -8.99088 17.66530 10.24071 +H2 -7.75829 17.16801 9.56134 +OH2 -9.32082 21.02660 4.01261 +H1 -10.24282 20.73461 4.01398 +H2 -8.90932 20.41542 4.65680 +OH2 -21.74724 19.70567 -3.59495 +H1 -21.86743 20.67102 -3.66119 +H2 -22.30348 19.35939 -4.29963 +OH2 -20.69379 14.64107 4.61387 +H1 -20.80431 14.56788 3.64286 +H2 -21.11812 13.80860 4.91706 +OH2 -22.03572 22.01723 12.50175 +H1 -21.25922 21.44843 12.46500 +H2 -22.08102 22.22887 13.45496 +OH2 -17.64746 23.29631 -2.62886 +H1 -17.62110 22.93649 -1.73532 +H2 -16.96846 22.76098 -3.08372 +OH2 -17.67631 21.27578 10.18801 +H1 -18.43256 21.85722 9.96061 +H2 -17.00466 21.54975 9.51910 +OH2 -15.91958 21.63632 -4.03927 +H1 -15.95201 21.84411 -5.00032 +H2 -14.94851 21.51730 -3.93074 +OH2 -12.09995 23.90843 13.43529 +H1 -11.63930 23.17711 12.99773 +H2 -12.88397 23.46638 13.78777 +OH2 -17.24131 18.67089 10.95966 +H1 -17.19431 18.07596 10.18168 +H2 -17.37941 19.54655 10.53379 +OH2 -16.97532 17.01785 8.67383 +H1 -16.43884 17.49648 8.01382 +H2 -17.84949 16.98446 8.22734 +OH2 -15.58929 22.13987 8.70557 +H1 -14.71886 21.96201 8.31630 +H2 -15.68185 23.10383 8.59575 +OH2 -11.27842 20.15237 13.53031 +H1 -11.04908 19.21149 13.47728 +H2 -10.40263 20.56751 13.54692 +OH2 -9.91256 23.04943 11.63440 +H1 -10.16324 23.97670 11.55255 +H2 -8.93298 23.11751 11.72367 +OH2 -19.01045 19.36848 13.05913 +H1 -19.81242 18.82975 12.89353 +H2 -18.55182 19.31118 12.19864 +OH2 -16.34895 14.32441 9.21668 +H1 -16.57359 15.25716 9.01025 +H2 -17.06344 13.84566 8.75037 +OH2 -15.04022 18.42549 12.56655 +H1 -15.58124 18.18108 13.33759 +H2 -15.75303 18.49845 11.89285 +OH2 -12.38635 17.88346 11.72899 +H1 -13.30233 17.85718 12.06773 +H2 -11.90894 17.29509 12.35135 +OH2 -10.71586 16.54658 13.48677 +H1 -10.70307 15.56787 13.41452 +H2 -10.89406 16.68614 14.44130 +OH2 -21.01924 17.48311 12.80686 +H1 -20.99669 16.68063 12.24881 +H2 -21.04642 17.07203 13.69508 +OH2 -16.14137 13.72962 11.88169 +H1 -15.60779 12.91869 11.76941 +H2 -16.28766 13.96310 10.94003 +OH2 -15.72921 15.40426 13.97753 +H1 -15.83981 14.88336 13.15027 +H2 -16.43228 16.08102 13.89483 +OH2 -5.59037 22.82690 1.37054 +H1 -6.45722 22.39052 1.52662 +H2 -5.15008 22.74829 2.23831 +OH2 -5.69975 22.43126 -2.38865 +H1 -6.47579 22.96735 -2.65074 +H2 -5.49878 22.80998 -1.52431 +OH2 -7.90610 20.23514 -4.21276 +H1 -7.10083 20.54992 -4.63444 +H2 -7.87654 19.28966 -4.45643 +OH2 -8.01699 21.49901 1.67535 +H1 -7.99336 20.57198 1.37761 +H2 -8.41382 21.40606 2.57359 +OH2 -23.49086 22.81631 5.96237 +H1 -23.28628 22.92544 5.01703 +H2 -22.58780 22.85599 6.34747 +OH2 -7.23482 23.39821 11.86816 +H1 -6.60702 22.64908 11.84678 +H2 -6.97401 23.89507 11.06203 +OH2 -5.64909 21.15315 11.70340 +H1 -6.54607 20.75405 11.65262 +H2 -5.12322 20.34250 11.86645 +OH2 -7.65333 17.59789 -5.08843 +H1 -6.83375 17.54434 -4.53973 +H2 -8.18268 16.88662 -4.71936 +OH2 -8.25187 19.00120 0.11011 +H1 -7.94407 18.06484 0.13590 +H2 -7.49495 19.39064 -0.39005 +OH2 -7.84688 19.26998 5.64350 +H1 -6.89034 19.43609 5.46931 +H2 -7.86728 19.49577 6.58757 +OH2 -7.50314 20.29843 8.36031 +H1 -8.39425 20.52119 8.68283 +H2 -7.15803 21.19028 8.14531 +OH2 -23.00510 18.46786 11.21950 +H1 -22.32517 18.23575 11.88315 +H2 -23.82374 18.42267 11.76642 +OH2 -5.33214 14.38866 13.57841 +H1 -4.70895 13.74554 13.17107 +H2 -5.33904 15.10260 12.90484 +OH2 -7.63738 16.30165 0.24945 +H1 -7.48158 15.82661 1.09059 +H2 -8.30839 15.72057 -0.16480 +OH2 -22.12672 17.00146 4.62346 +H1 -21.68665 16.14360 4.78002 +H2 -21.53349 17.60848 5.09008 +OH2 -23.00019 20.23202 6.55176 +H1 -22.65878 20.07353 5.65453 +H2 -23.33563 21.14321 6.45614 +OH2 -5.92135 16.22834 11.64693 +H1 -6.73680 16.76405 11.54096 +H2 -6.07737 15.57495 10.93557 +OH2 -23.18486 15.76007 -0.22695 +H1 -24.07732 15.90755 -0.60280 +H2 -22.77776 16.62973 -0.45544 +OH2 24.25465 14.79478 8.15517 +H1 23.35567 14.68123 8.53225 +H2 24.19699 15.68450 7.78253 +OH2 -6.84244 14.29871 9.85881 +H1 -7.58613 14.40464 9.24021 +H2 -6.54246 13.38381 9.63422 +OH2 -13.47551 15.80759 4.33438 +H1 -14.04934 15.03966 4.49048 +H2 -12.69596 15.39980 3.90020 +OH2 -8.58361 13.95549 4.30953 +H1 -7.92576 14.47732 3.79675 +H2 -9.41846 14.39205 4.06053 +OH2 -6.77096 14.95751 2.53927 +H1 -6.02834 14.38357 2.25717 +H2 -6.27237 15.79566 2.69378 +OH2 -21.00405 14.38240 1.85345 +H1 -21.69263 14.38933 1.17503 +H2 -20.68861 13.44974 1.80230 +OH2 -22.13566 14.19073 -2.25492 +H1 -21.59889 14.71850 -2.87398 +H2 -22.37032 14.84775 -1.58125 +OH2 -16.38300 14.05046 1.92649 +H1 -15.63599 14.50626 1.49783 +H2 -16.20094 14.20435 2.86387 +OH2 -11.18515 14.56118 3.37106 +H1 -10.92483 14.32283 2.47133 +H2 -11.44869 13.68465 3.73839 +OH2 -9.61588 14.66573 -0.77821 +H1 -10.42234 15.19609 -0.62792 +H2 -9.98144 13.75947 -0.68681 +OH2 -20.23648 15.89271 -3.71200 +H1 -19.70419 15.36524 -4.33993 +H2 -19.54691 16.22159 -3.09793 +OH2 -15.53536 16.65523 -1.25301 +H1 -15.17886 15.97962 -0.64975 +H2 -15.31519 17.46892 -0.74950 +OH2 -21.12474 14.99305 11.43494 +H1 -21.73548 14.30369 11.78120 +H2 -20.30845 14.74077 11.91204 +OH2 -19.08358 14.25634 13.23540 +H1 -18.22869 13.89804 12.94449 +H2 -19.48221 13.46599 13.66549 +OH2 -10.48741 13.80439 13.26999 +H1 -10.56918 13.31039 14.11380 +H2 -9.53953 13.66305 13.05638 +OH2 6.65514 23.76515 1.58261 +H1 6.09393 24.56671 1.59648 +H2 6.16085 23.25878 0.90352 +OH2 6.21856 22.77868 5.35586 +H1 6.03500 22.54471 6.29077 +H2 5.66188 22.11023 4.91812 +OH2 -1.87745 22.40290 6.82660 +H1 -1.89465 21.63965 7.43507 +H2 -0.92150 22.56992 6.76502 +OH2 -4.12293 20.49225 0.59549 +H1 -4.56216 21.33489 0.79990 +H2 -4.76228 20.10663 -0.03574 +OH2 -3.71391 22.55916 3.44723 +H1 -3.42508 21.63453 3.62938 +H2 -3.03991 22.84870 2.81928 +OH2 13.00639 16.82715 6.69805 +H1 13.22891 17.57065 7.28774 +H2 13.58324 17.02172 5.92976 +OH2 7.31130 19.71947 6.00641 +H1 7.59010 18.78801 6.10009 +H2 7.11474 19.74934 5.04989 +OH2 0.73209 17.83190 3.35889 +H1 0.82992 18.65380 2.83759 +H2 0.29536 17.25258 2.69942 +OH2 8.49394 18.13687 1.59906 +H1 8.99751 17.78805 2.37301 +H2 9.22290 18.50437 1.06713 +OH2 -2.91754 20.01297 4.04464 +H1 -2.22534 19.58731 4.58815 +H2 -2.64898 19.69516 3.15498 +OH2 2.03049 21.70851 3.74935 +H1 2.86758 21.23952 3.96526 +H2 1.63031 21.08043 3.10541 +OH2 13.41975 18.48572 8.98265 +H1 12.74537 19.13021 8.67665 +H2 13.32182 18.56280 9.94132 +OH2 -0.58982 16.80246 7.45901 +H1 -0.83989 17.37310 6.70612 +H2 -1.34009 16.96316 8.06487 +OH2 9.78169 17.52473 3.89516 +H1 9.47620 16.84846 4.50978 +H2 10.31945 18.09978 4.48035 +OH2 -0.96898 18.53686 5.34395 +H1 -0.34374 19.11510 5.83220 +H2 -0.35593 18.18614 4.65184 +OH2 10.41176 16.02415 7.60167 +H1 9.69215 16.45651 7.11307 +H2 11.20184 16.28442 7.08149 +OH2 3.21144 14.02119 5.09053 +H1 2.88637 13.09347 5.04881 +H2 2.36859 14.48493 5.27471 +OH2 5.43550 22.71126 -0.63917 +H1 4.67658 23.04800 -1.13320 +H2 6.13342 22.69302 -1.32570 +OH2 5.64245 21.53681 -3.85487 +H1 6.32942 21.75987 -3.19786 +H2 6.13601 20.88644 -4.39338 +OH2 12.22006 22.83981 7.67454 +H1 11.54416 23.02573 6.99344 +H2 13.03561 22.85654 7.11926 +OH2 8.88206 22.79121 0.25495 +H1 8.21923 22.98107 0.95115 +H2 9.59299 22.35014 0.77256 +OH2 8.85542 21.13718 9.57768 +H1 8.70305 21.83931 10.24293 +H2 8.48986 21.55490 8.77569 +OH2 -0.16969 23.12525 2.44144 +H1 -0.05055 22.91311 1.49122 +H2 0.66266 22.79446 2.81465 +OH2 0.83444 22.47534 6.08823 +H1 1.23917 22.20130 5.23228 +H2 0.84999 23.45350 5.99547 +OH2 7.68169 22.32459 -2.17774 +H1 8.22041 22.59925 -1.40404 +H2 8.24749 22.63576 -2.92760 +OH2 -1.09803 23.00298 9.84907 +H1 -1.15033 23.92595 10.13488 +H2 -2.05641 22.82634 9.72499 +OH2 11.62981 13.88725 -2.22110 +H1 10.74542 14.16653 -1.91057 +H2 11.99518 14.72414 -2.57448 +OH2 -0.67352 22.89873 -0.28060 +H1 -0.58367 23.51519 -1.02392 +H2 -1.09017 22.13870 -0.70561 +OH2 10.73304 20.02760 11.64183 +H1 10.06385 20.31722 11.00076 +H2 10.79287 19.07410 11.43359 +OH2 0.58270 14.93739 5.79081 +H1 -0.18590 14.87122 5.18975 +H2 0.24094 15.59725 6.42633 +OH2 5.32984 14.62177 9.15938 +H1 5.78291 14.09941 9.85431 +H2 4.38312 14.45303 9.34859 +OH2 8.35570 18.40891 9.93000 +H1 7.67771 18.35787 10.64042 +H2 8.34857 19.35870 9.69899 +OH2 9.36035 23.00032 -4.19395 +H1 9.50563 23.21975 -5.12126 +H2 10.09173 23.49243 -3.75962 +OH2 4.85181 17.12983 -3.50113 +H1 4.27326 16.95458 -2.73170 +H2 4.49665 16.47243 -4.13692 +OH2 0.67525 19.93866 7.06879 +H1 -0.08084 19.99898 7.69078 +H2 0.76099 20.87188 6.77465 +OH2 0.68313 20.13029 1.88508 +H1 -0.28442 19.98752 1.79737 +H2 0.96414 19.85724 0.98092 +OH2 6.15701 20.40151 0.70401 +H1 5.87243 21.19868 0.21200 +H2 6.87335 20.05852 0.12800 +OH2 5.26027 20.65404 11.94682 +H1 4.74418 19.87712 12.25401 +H2 6.11921 20.47322 12.37224 +OH2 6.93819 19.78312 3.27044 +H1 6.54918 20.20309 2.47327 +H2 7.43210 19.07124 2.81137 +OH2 -1.59262 20.15757 8.56499 +H1 -1.44893 20.51692 9.45029 +H2 -2.04238 19.30898 8.75826 +OH2 1.60286 17.40159 -4.70201 +H1 1.27005 17.36064 -3.77951 +H2 1.05175 18.12833 -5.06019 +OH2 -5.10770 17.07456 2.61851 +H1 -4.44367 17.21461 3.31712 +H2 -4.59386 17.11652 1.79503 +OH2 5.98581 21.44673 7.72563 +H1 6.52576 20.89572 7.11006 +H2 5.68088 20.74668 8.33561 +OH2 3.66546 17.60366 2.85729 +H1 2.75621 17.43608 3.16925 +H2 4.19221 17.07497 3.49382 +OH2 -1.89505 19.21502 1.60523 +H1 -2.65759 19.55564 1.08262 +H2 -1.70354 18.35792 1.18007 +OH2 1.31307 19.27594 -0.60298 +H1 2.28703 19.22312 -0.54494 +H2 1.15894 19.69800 -1.47928 +OH2 7.61837 16.94638 6.15495 +H1 7.03747 16.97217 6.94457 +H2 7.01471 16.57526 5.49060 +OH2 0.75783 20.28934 -3.07780 +H1 0.24971 20.02259 -3.86710 +H2 1.52032 20.73810 -3.49827 +OH2 4.37644 20.51997 4.68847 +H1 5.00572 19.95941 4.20545 +H2 4.07399 19.91444 5.39628 +OH2 -0.64596 16.48145 1.33162 +H1 -1.24965 15.72998 1.50319 +H2 0.12530 16.01443 0.97348 +OH2 3.26601 19.05251 6.98945 +H1 2.36422 19.42321 7.08673 +H2 3.70751 19.32336 7.81687 +OH2 7.42459 17.55359 -2.84205 +H1 6.46299 17.49013 -3.05747 +H2 7.49445 18.41540 -2.39150 +OH2 8.11662 19.68971 -1.15064 +H1 9.03151 19.50873 -0.85821 +H2 8.19961 20.55298 -1.59077 +OH2 -3.87304 22.64211 9.90181 +H1 -4.06535 22.31215 10.79578 +H2 -4.67499 22.39505 9.42750 +OH2 2.94715 22.21543 12.13495 +H1 2.34086 21.90348 11.43928 +H2 3.78502 21.77880 11.87230 +OH2 12.85011 19.93399 -1.59619 +H1 12.38563 19.75192 -2.44902 +H2 13.04224 20.88418 -1.75395 +OH2 8.89802 22.76464 6.54660 +H1 8.02425 22.81598 6.12624 +H2 9.47745 22.84432 5.77242 +OH2 -3.13727 22.51024 -3.36059 +H1 -2.94417 23.36569 -2.92071 +H2 -4.06813 22.38801 -3.07531 +OH2 -2.68549 17.60101 9.16134 +H1 -3.62905 17.74869 8.95383 +H2 -2.73842 16.81928 9.73293 +OH2 6.25911 17.12636 8.55872 +H1 7.07032 17.23388 9.08748 +H2 5.95074 16.22459 8.80337 +OH2 7.12865 16.45414 -0.21029 +H1 7.28661 16.84669 -1.09026 +H2 7.59553 17.07801 0.38452 +OH2 3.93202 18.79836 0.36180 +H1 4.73480 19.34570 0.48829 +H2 3.81398 18.44506 1.27066 +OH2 4.93441 19.45173 9.23573 +H1 5.09338 19.57132 10.18671 +H2 5.34277 18.57515 9.05438 +OH2 4.70365 15.60426 0.88700 +H1 4.70872 16.22445 1.63530 +H2 5.58841 15.78664 0.49280 +OH2 0.71392 16.98207 -2.13933 +H1 0.60083 17.71819 -1.50984 +H2 1.60225 16.66726 -1.86285 +OH2 10.82648 17.47773 10.39426 +H1 9.87496 17.68607 10.25251 +H2 11.03209 17.09944 9.52479 +OH2 9.50891 21.01767 4.05036 +H1 8.59143 20.70682 4.03282 +H2 9.92200 20.39339 4.68075 +OH2 -2.96699 19.82098 -4.40771 +H1 -2.92595 20.55039 -3.76955 +H2 -3.61122 19.21197 -3.99792 +OH2 -1.97964 14.67417 4.65573 +H1 -2.00379 14.47763 3.69447 +H2 -2.31206 13.83516 5.04090 +OH2 -2.61980 22.52404 12.71340 +H1 -2.08126 21.73587 12.59029 +H2 -2.82040 22.51573 13.67155 +OH2 1.44025 23.28257 -2.37762 +H1 1.33969 22.63596 -1.67396 +H2 1.97477 22.78870 -3.02826 +OH2 1.06187 21.27469 10.10596 +H1 0.36510 21.94596 9.93480 +H2 1.74522 21.50825 9.43470 +OH2 2.90640 21.66378 -4.06990 +H1 2.87811 21.86309 -5.03229 +H2 3.87634 21.54927 -3.94947 +OH2 6.64406 23.87375 13.50005 +H1 7.16850 23.30016 12.91832 +H2 6.06305 23.22766 13.93331 +OH2 1.55154 18.71624 10.96226 +H1 1.64246 18.09212 10.21058 +H2 1.41271 19.57146 10.49977 +OH2 1.86774 17.06075 8.68466 +H1 2.41548 17.46686 7.98903 +H2 1.00234 16.97555 8.22903 +OH2 3.20702 22.05676 8.65574 +H1 4.09259 21.84610 8.31835 +H2 3.19196 23.03106 8.61358 +OH2 7.53499 20.14404 13.57315 +H1 7.71081 19.19490 13.47442 +H2 8.42616 20.51996 13.52407 +OH2 8.86937 23.11715 11.66878 +H1 8.69663 24.04822 11.48640 +H2 9.85441 23.11882 11.73425 +OH2 -0.08469 19.36823 13.13712 +H1 -0.85604 18.78336 12.98575 +H2 0.42940 19.22610 12.31267 +OH2 2.54070 14.34231 9.21401 +H1 2.29517 15.26511 9.00099 +H2 1.84527 13.84376 8.73212 +OH2 3.80994 18.43863 12.53822 +H1 3.32793 18.12829 13.33115 +H2 3.05783 18.48243 11.90986 +OH2 6.49271 17.93059 11.81625 +H1 5.56434 17.87200 12.11956 +H2 6.94913 17.29774 12.40651 +OH2 8.21079 16.57425 13.55675 +H1 8.18436 15.59962 13.43949 +H2 7.91834 16.68139 14.48602 +OH2 -2.12286 17.46826 12.84244 +H1 -2.14122 16.65487 12.29720 +H2 -1.97942 17.07374 13.73106 +OH2 2.60856 13.66815 11.85651 +H1 3.17384 12.87739 11.74678 +H2 2.51988 13.93418 10.91630 +OH2 3.19151 15.30279 13.94425 +H1 3.04445 14.76062 13.13648 +H2 2.56042 16.04002 13.80960 +OH2 13.28407 22.73294 1.30890 +H1 12.40282 22.35223 1.52004 +H2 13.73950 22.70843 2.17303 +OH2 13.28467 22.61535 -2.16963 +H1 12.49080 23.07092 -2.52332 +H2 13.49527 23.18760 -1.41846 +OH2 11.79307 19.83313 -4.08456 +H1 11.55963 20.34140 -4.87023 +H2 11.50881 18.93230 -4.36829 +OH2 10.82108 21.47968 1.71588 +H1 10.83683 20.54404 1.45161 +H2 10.42260 21.41758 2.61709 +OH2 -4.46885 22.63455 6.07908 +H1 -4.32704 22.77470 5.11791 +H2 -3.53307 22.60580 6.39164 +OH2 11.54762 23.36047 11.84176 +H1 12.20684 22.64002 11.83143 +H2 11.83040 23.89753 11.06959 +OH2 13.20772 21.16912 11.72689 +H1 12.30898 20.77887 11.65544 +H2 13.72265 20.34946 11.88530 +OH2 11.03160 17.37097 -4.87452 +H1 11.54103 16.68745 -4.40169 +H2 10.18284 16.93839 -5.06326 +OH2 10.68781 18.99929 0.02003 +H1 10.92523 18.04297 0.08867 +H2 11.46289 19.32640 -0.47892 +OH2 11.00552 19.25037 5.65321 +H1 11.96069 19.41863 5.47136 +H2 10.98867 19.49173 6.59356 +OH2 11.35789 20.29230 8.34866 +H1 10.47003 20.51588 8.67848 +H2 11.71604 21.18510 8.15961 +OH2 -4.48756 18.64092 11.98628 +H1 -3.59128 18.34744 12.25411 +H2 -4.95906 17.78372 12.02322 +OH2 13.56388 14.42077 13.60709 +H1 14.16350 13.78891 13.15393 +H2 13.50784 15.13843 12.93732 +OH2 11.14425 16.27699 0.20383 +H1 11.32161 15.80902 1.04451 +H2 10.49168 15.66533 -0.19993 +OH2 -3.45868 17.03066 4.96415 +H1 -2.99025 16.17105 4.90585 +H2 -2.71207 17.63069 5.12250 +OH2 -5.23947 20.03403 5.63721 +H1 -4.48560 19.79162 5.06779 +H2 -5.02313 20.96676 5.82446 +OH2 12.92385 16.21692 11.66420 +H1 12.10714 16.75658 11.59441 +H2 12.73931 15.57905 10.94416 +OH2 13.08200 16.01335 -3.26217 +H1 13.76737 15.44827 -3.65286 +H2 13.64440 16.71472 -2.87366 +OH2 -4.79118 16.46655 -0.29730 +H1 -5.74175 16.42154 -0.10324 +H2 -4.80743 16.89243 -1.18172 +OH2 -4.57554 14.98938 8.27932 +H1 -5.34814 14.81782 8.83758 +H2 -4.97731 15.52178 7.56416 +OH2 12.00080 14.30977 9.85918 +H1 11.21988 14.38609 9.27955 +H2 12.29748 13.39748 9.62790 +OH2 5.30784 15.78782 4.18458 +H1 4.68905 15.08204 4.46272 +H2 6.07083 15.27818 3.84679 +OH2 10.35820 14.10476 4.41584 +H1 10.95755 14.56520 3.78841 +H2 9.48155 14.29817 4.03066 +OH2 12.08213 15.01064 2.50323 +H1 12.85234 14.47954 2.20658 +H2 12.52621 15.86575 2.71388 +OH2 -2.16469 14.20494 1.91199 +H1 -3.10304 14.09597 1.65021 +H2 -1.73620 13.47580 1.43937 +OH2 -3.56693 14.25098 -2.44945 +H1 -2.94458 14.79499 -2.96575 +H2 -3.93157 14.92848 -1.85792 +OH2 2.13007 14.97597 1.93872 +H1 3.00492 15.13872 1.54969 +H2 2.29811 14.20113 2.48667 +OH2 7.73292 14.45953 3.38253 +H1 7.94540 14.21948 2.46980 +H2 7.40240 13.59260 3.72355 +OH2 9.22869 14.54483 -0.78752 +H1 8.39747 15.03369 -0.64516 +H2 8.91451 13.62364 -0.64776 +OH2 -1.33649 15.91912 -3.72944 +H1 -0.73334 16.01687 -4.47313 +H2 -0.76445 16.21580 -2.99154 +OH2 3.30758 16.68224 -1.26696 +H1 3.66918 16.01094 -0.65874 +H2 3.51832 17.48817 -0.74938 +OH2 -2.34689 14.99010 11.53516 +H1 -2.87153 14.21160 11.81997 +H2 -1.48983 14.78096 11.96389 +OH2 -0.19757 14.30580 13.13353 +H1 0.68104 14.00084 12.84081 +H2 -0.55923 13.49705 13.54710 +OH2 8.35634 13.81867 13.24826 +H1 8.23922 13.32384 14.08811 +H2 9.30063 13.64507 13.05268 +OH2 17.00410 22.45160 6.76230 +H1 17.01114 21.66467 7.33954 +H2 17.56198 23.05804 7.26194 +OH2 14.69925 20.44600 0.47882 +H1 14.24669 21.26166 0.76395 +H2 14.05358 20.08962 -0.15496 +OH2 15.15397 22.51357 3.39859 +H1 15.42358 21.60134 3.65954 +H2 15.90224 22.78291 2.85481 +OH2 19.28325 17.86663 3.27840 +H1 19.36340 18.73376 2.83075 +H2 18.79884 17.35716 2.59219 +OH2 15.99895 20.02995 4.09862 +H1 16.64434 19.57680 4.67750 +H2 16.26547 19.67838 3.22345 +OH2 20.70045 21.57758 3.62051 +H1 21.51910 21.06870 3.81791 +H2 20.27484 20.97578 2.97093 +OH2 18.19574 16.73611 7.69088 +H1 17.96340 17.04505 6.79951 +H2 17.43067 17.05387 8.20603 +OH2 17.83112 18.48707 5.49053 +H1 18.47523 19.00178 6.02126 +H2 18.42062 18.14963 4.77614 +OH2 18.86769 23.29039 2.25983 +H1 18.93854 22.91898 1.35929 +H2 19.54866 22.79017 2.74940 +OH2 20.12345 22.50080 6.16414 +H1 20.28764 22.27651 5.21826 +H2 19.83430 23.43200 6.09156 +OH2 17.71022 22.98808 9.77961 +H1 17.66791 23.91960 10.04721 +H2 16.74918 22.77362 9.80828 +OH2 18.27313 22.78003 -0.45259 +H1 18.02566 23.48644 -1.07048 +H2 17.84141 22.01432 -0.84889 +OH2 23.58220 17.21637 -3.30991 +H1 22.98010 16.93973 -2.59690 +H2 23.28567 16.61678 -4.02217 +OH2 19.56492 19.98063 7.14641 +H1 18.78732 20.08147 7.73988 +H2 19.65811 20.88657 6.77866 +OH2 19.43904 20.09606 1.73782 +H1 18.47433 19.95144 1.61173 +H2 19.77493 19.80387 0.86124 +OH2 17.23967 20.21495 8.57704 +H1 16.99159 20.71372 9.36579 +H2 16.80485 19.35225 8.74654 +OH2 20.45400 17.55081 -4.65386 +H1 19.93117 17.27366 -3.87562 +H2 19.88292 18.25502 -5.01296 +OH2 13.57610 17.24833 2.78822 +H1 14.28873 17.35426 3.44143 +H2 14.04888 17.11311 1.94104 +OH2 14.70590 17.92700 -2.18049 +H1 15.34481 18.41947 -2.73877 +H2 14.10135 18.65096 -1.92815 +OH2 21.78645 16.98139 2.64215 +H1 20.91663 17.25953 2.99785 +H2 22.32221 16.99943 3.44979 +OH2 16.87297 19.23939 1.57772 +H1 16.08079 19.58421 1.09968 +H2 16.96725 18.34139 1.20773 +OH2 20.30939 19.24841 -0.67059 +H1 21.26335 19.41978 -0.68149 +H2 19.99133 19.70025 -1.48923 +OH2 19.43172 20.22542 -3.03853 +H1 18.91455 19.92742 -3.80876 +H2 20.16585 20.69407 -3.48525 +OH2 22.92024 20.01903 4.21640 +H1 23.82893 19.80467 3.97066 +H2 22.86557 19.66286 5.12165 +OH2 18.01388 16.61065 1.13960 +H1 17.50627 15.83161 1.47140 +H2 18.17301 16.34284 0.22672 +OH2 22.01817 18.68377 6.91428 +H1 21.20812 19.21886 7.04100 +H2 22.52041 18.85829 7.73502 +OH2 15.05349 22.27045 9.85905 +H1 14.61764 22.04787 10.70562 +H2 14.29908 22.52099 9.31516 +OH2 21.64198 22.11370 12.00329 +H1 20.91506 21.71406 11.48316 +H2 22.21859 22.37540 11.27479 +OH2 15.74030 22.54453 -3.45481 +H1 15.99350 23.38625 -3.01485 +H2 14.83321 22.46740 -3.08892 +OH2 16.06033 17.72629 9.17084 +H1 15.13243 17.99769 8.99942 +H2 15.92632 16.92655 9.69838 +OH2 22.91116 18.68258 0.64949 +H1 23.76714 18.41878 1.06210 +H2 22.32172 18.37330 1.36280 +OH2 22.99640 19.37039 9.40910 +H1 22.95816 20.32372 9.45290 +H2 23.74194 19.15580 10.01067 +OH2 19.65886 16.92172 -2.06557 +H1 19.58399 17.73875 -1.54222 +H2 20.60285 16.72536 -1.97371 +OH2 15.89406 19.79433 -3.80791 +H1 16.08951 20.72350 -3.57970 +H2 15.20353 19.89196 -4.46771 +OH2 16.52425 14.76716 4.67287 +H1 16.65097 14.63744 3.71235 +H2 16.36052 13.85822 4.98361 +OH2 16.18334 22.59913 12.74152 +H1 16.63760 21.76935 12.56996 +H2 16.03843 22.58252 13.70921 +OH2 20.11335 23.44468 -2.55438 +H1 19.98526 23.04932 -1.68465 +H2 20.70184 22.81304 -3.00150 +OH2 19.96687 21.41051 9.99852 +H1 19.16570 21.98012 9.95113 +H2 20.43435 21.67494 9.19561 +OH2 21.55507 21.59693 -4.11896 +H1 21.50332 21.78890 -5.08583 +H2 22.48352 21.36519 -4.04254 +OH2 20.32347 18.77077 10.95687 +H1 20.51437 18.10870 10.25883 +H2 20.23475 19.58536 10.42313 +OH2 20.67956 16.98031 8.74268 +H1 21.15080 17.41926 8.00897 +H2 19.77678 16.89188 8.35546 +OH2 22.77670 22.32445 9.15720 +H1 22.90939 22.08924 8.22315 +H2 22.29769 23.18010 9.05432 +OH2 18.72617 19.37869 13.10490 +H1 17.95248 18.80341 12.92932 +H2 19.24613 19.24737 12.27923 +OH2 21.56862 14.39496 9.04123 +H1 21.21970 15.31148 8.96277 +H2 20.96833 13.91919 8.43625 +OH2 22.64029 18.60120 12.58625 +H1 22.12464 18.32748 13.36368 +H2 21.91979 18.70385 11.93392 +OH2 16.72847 17.45229 12.79888 +H1 16.72534 16.64885 12.23916 +H2 16.81411 17.04767 13.68837 +OH2 21.41125 13.77701 11.73388 +H1 22.20651 13.23369 11.69871 +H2 21.34444 14.04327 10.79082 +OH2 21.88661 15.27927 13.98610 +H1 21.74324 14.83973 13.12217 +H2 21.34518 16.09128 13.88103 +OH2 14.38667 22.58985 6.05684 +H1 14.48761 22.79985 5.10633 +H2 15.33286 22.54707 6.32869 +OH2 14.34656 18.65355 12.06291 +H1 15.25321 18.34630 12.27180 +H2 13.87412 17.79822 12.06633 +OH2 15.30417 17.14980 5.05130 +H1 15.70599 16.25386 4.96084 +H2 16.09547 17.67032 5.26915 +OH2 13.59861 20.01101 5.63809 +H1 14.37432 19.73372 5.12162 +H2 13.81037 20.95298 5.78706 +OH2 14.26545 16.56784 0.19922 +H1 13.37246 16.26500 -0.02485 +H2 14.56985 16.92963 -0.65487 +OH2 14.25983 14.83906 8.16533 +H1 13.51264 14.77979 8.77906 +H2 13.91135 15.49000 7.52107 +OH2 16.62813 14.38067 1.90022 +H1 15.69164 14.27248 1.61885 +H2 16.94139 13.45933 1.79375 +OH2 21.20851 14.36074 2.06955 +H1 21.47462 15.29603 2.05246 +H2 21.12363 14.26185 3.04766 +OH2 22.24729 16.50295 -0.95266 +H1 21.68896 15.95531 -0.37924 +H2 22.38532 17.30663 -0.40588 +OH2 16.49954 14.97793 11.49685 +H1 15.95333 14.20199 11.73868 +H2 17.33383 14.75974 11.96049 +OH2 18.61921 14.28137 13.12726 +H1 19.49566 14.02351 12.78911 +H2 18.27714 13.44351 13.48918 +OH2 -11.81312 -13.87646 20.62366 +H1 -12.00543 -12.93706 20.40392 +H2 -12.50837 -14.30857 20.09615 +OH2 -9.47161 -11.79581 22.81021 +H1 -10.25116 -12.36314 22.85779 +H2 -9.49470 -11.38283 23.69280 +OH2 -22.97070 -17.00376 19.56515 +H1 -22.82571 -16.20535 20.12475 +H2 -23.92388 -16.96676 19.42671 +OH2 -22.55906 -15.21348 21.52611 +H1 -22.32557 -15.99839 22.05070 +H2 -21.92112 -14.55867 21.91982 +OH2 -12.14870 -6.36989 22.67540 +H1 -11.70282 -7.06944 22.16190 +H2 -12.62882 -6.90959 23.33437 +OH2 -18.08427 -19.85428 22.23564 +H1 -18.12855 -18.96127 21.83966 +H2 -18.64762 -20.33657 21.59829 +OH2 -10.46336 -19.48982 20.29003 +H1 -9.97279 -19.94764 21.01673 +H2 -9.72620 -19.07623 19.80893 +OH2 -22.00705 -17.63569 22.69479 +H1 -21.23797 -17.98176 23.17317 +H2 -21.80604 -17.97506 21.79801 +OH2 -16.58354 -16.16318 22.29826 +H1 -15.78392 -16.71837 22.43061 +H2 -17.11301 -16.73370 21.69909 +OH2 -12.31527 -11.42820 19.61228 +H1 -12.42920 -11.28514 18.65922 +H2 -12.77261 -10.63152 19.96981 +OH2 -9.21535 -20.65931 22.34228 +H1 -9.73927 -21.47211 22.48581 +H2 -8.74727 -20.55834 23.19485 +OH2 -22.45300 -11.54536 17.99938 +H1 -23.42023 -11.49939 18.01100 +H2 -22.19598 -10.74547 18.49201 +OH2 -15.80992 -23.62533 23.40883 +H1 -16.09187 -24.55093 23.32679 +H2 -16.24343 -23.35699 24.23619 +OH2 -10.77605 -8.12467 20.93749 +H1 -10.28564 -8.96808 20.79945 +H2 -10.01140 -7.50174 20.97708 +OH2 -9.45554 -10.45899 20.34496 +H1 -9.98137 -11.10430 19.85343 +H2 -9.31163 -10.92499 21.19426 +OH2 -13.27990 -14.79980 18.44766 +H1 -13.95639 -14.15199 18.15884 +H2 -12.63167 -14.74203 17.72347 +OH2 -13.19816 -16.08457 15.03272 +H1 -12.58938 -15.90152 15.77260 +H2 -12.64984 -16.69908 14.50312 +OH2 -9.72366 -14.62395 19.06750 +H1 -10.41255 -14.35354 19.71995 +H2 -9.12801 -15.14300 19.64600 +OH2 -18.13961 -14.08170 21.30840 +H1 -18.40078 -14.41199 20.42204 +H2 -17.54913 -14.79881 21.62461 +OH2 -17.55133 -10.40204 23.29143 +H1 -17.59754 -10.39269 22.32030 +H2 -17.71552 -11.37028 23.46372 +OH2 -11.09050 -15.35019 16.78534 +H1 -10.54004 -15.00214 17.52305 +H2 -10.56599 -15.04408 16.00483 +OH2 -13.25436 -8.97214 20.29987 +H1 -12.36965 -8.66942 20.59568 +H2 -13.62727 -8.15590 19.94603 +OH2 -7.65282 -23.64867 16.08081 +H1 -8.28623 -23.29925 16.74416 +H2 -7.13664 -22.84059 15.87261 +OH2 -19.03357 -14.78850 18.68178 +H1 -19.58888 -14.17203 18.16099 +H2 -19.62526 -15.54340 18.78140 +OH2 -6.10430 -9.38861 15.22062 +H1 -5.87866 -8.43661 15.29606 +H2 -5.21064 -9.79310 15.21065 +OH2 -13.50654 -6.05761 18.79465 +H1 -13.82195 -5.94778 17.88251 +H2 -13.80278 -5.22703 19.21341 +OH2 -20.00822 -7.04096 20.85299 +H1 -19.77122 -7.37610 21.74712 +H2 -20.81821 -7.55274 20.68735 +OH2 -10.78215 -6.53306 15.60650 +H1 -10.27044 -7.28775 15.23882 +H2 -10.64719 -6.65942 16.57069 +OH2 -10.87480 -6.64646 18.38268 +H1 -11.82537 -6.51834 18.59808 +H2 -10.59475 -7.18980 19.13990 +OH2 -9.56047 -14.79666 14.62056 +H1 -9.71317 -14.62666 13.67200 +H2 -8.62180 -14.53583 14.70509 +OH2 -13.94344 -20.66740 15.47873 +H1 -14.53272 -20.82475 16.24159 +H2 -14.34435 -21.27712 14.82406 +OH2 -18.19734 -17.63156 20.65405 +H1 -19.16601 -17.77542 20.55925 +H2 -17.90470 -17.94358 19.76767 +OH2 -12.74031 -17.25703 19.51887 +H1 -12.97271 -16.38049 19.13932 +H2 -12.04651 -17.56678 18.90350 +OH2 -11.81411 -17.74003 22.05438 +H1 -12.21009 -17.27569 21.28717 +H2 -11.42831 -18.49775 21.57284 +OH2 -17.17699 -20.26675 14.15109 +H1 -17.56575 -20.37620 15.04366 +H2 -17.76084 -19.56312 13.79783 +OH2 -23.35172 -20.24911 21.20166 +H1 -22.79871 -20.36928 22.00333 +H2 -22.92852 -20.83622 20.55673 +OH2 -22.35559 -19.50588 17.29071 +H1 -21.84523 -18.89136 16.72301 +H2 -23.11937 -19.65042 16.71111 +OH2 -15.39805 -20.20655 21.53058 +H1 -16.31510 -20.13846 21.86738 +H2 -14.95648 -20.60171 22.31505 +OH2 -20.75618 -18.40478 20.29642 +H1 -21.54138 -18.11998 19.77997 +H2 -20.52377 -19.26497 19.88842 +OH2 -17.47928 -18.51632 18.18332 +H1 -16.50567 -18.49022 18.20325 +H2 -17.69440 -18.01323 17.36276 +OH2 -18.06747 -17.41895 15.76842 +H1 -18.61562 -17.68066 15.00531 +H2 -17.31602 -16.98320 15.31558 +OH2 -14.42135 -17.64674 23.11780 +H1 -13.51185 -17.76839 22.78347 +H2 -14.52433 -18.40055 23.71344 +OH2 -19.50086 -20.86769 20.02417 +H1 -20.08552 -21.62368 20.26166 +H2 -18.83217 -21.30428 19.48417 +OH2 -15.14091 -12.89658 17.61270 +H1 -15.89772 -13.29404 17.13109 +H2 -15.55410 -12.70444 18.48829 +OH2 -11.38164 -20.00774 15.84217 +H1 -12.35348 -20.09589 15.68470 +H2 -11.31556 -19.17029 16.34282 +OH2 -10.78348 -17.96163 17.61333 +H1 -9.85843 -18.06665 17.90205 +H2 -10.78860 -17.05301 17.24893 +OH2 -20.53799 -13.86999 22.71719 +H1 -19.70999 -13.86814 22.19789 +H2 -20.21461 -13.82109 23.61952 +OH2 -13.04877 -11.30620 16.81245 +H1 -13.45331 -10.41341 16.93412 +H2 -13.80076 -11.89012 17.05190 +OH2 -5.93109 -17.56946 17.17685 +H1 -6.39160 -17.78300 16.32969 +H2 -5.78872 -16.60744 17.01203 +OH2 -7.32013 -9.02148 17.76117 +H1 -7.89062 -9.73571 18.07802 +H2 -7.05012 -9.32931 16.87768 +OH2 -17.68360 -9.83332 20.55618 +H1 -17.29267 -8.96936 20.31002 +H2 -18.56143 -9.74421 20.17080 +OH2 -21.87603 -15.12461 15.41267 +H1 -21.18113 -14.59194 15.85862 +H2 -22.65138 -14.77533 15.86950 +OH2 -16.46325 -12.27168 19.95695 +H1 -16.77066 -11.37993 20.21175 +H2 -17.00721 -12.83438 20.53971 +OH2 -17.50301 -7.12035 19.76473 +H1 -18.42912 -6.98295 20.05723 +H2 -17.10804 -6.25149 20.00209 +OH2 -9.71405 -10.90626 15.57952 +H1 -9.43230 -11.39710 16.38877 +H2 -10.65509 -11.13929 15.54870 +OH2 -5.43199 -6.72718 15.68564 +H1 -4.87106 -5.96459 15.46907 +H2 -6.23669 -6.25300 15.98554 +OH2 -8.83098 -12.37937 17.67542 +H1 -9.17388 -13.14425 18.17776 +H2 -7.86767 -12.51187 17.79111 +OH2 -15.90733 -9.96229 13.98525 +H1 -15.88432 -10.83889 13.55372 +H2 -16.38166 -10.17105 14.81483 +OH2 -17.17665 -10.28262 16.43043 +H1 -16.65039 -10.79922 17.05440 +H2 -17.04050 -9.36525 16.76158 +OH2 -20.61327 -13.22301 16.94464 +H1 -21.32013 -12.70975 17.40595 +H2 -20.19140 -12.47860 16.47217 +OH2 -11.74861 -21.15299 18.46795 +H1 -11.71043 -20.74652 17.58296 +H2 -11.34862 -20.45541 19.03194 +OH2 -14.15991 -8.84849 17.03629 +H1 -15.06138 -8.50738 17.20760 +H2 -13.71650 -8.01893 16.79712 +OH2 -14.80831 -19.04327 19.13646 +H1 -14.09140 -18.39563 19.30872 +H2 -15.06041 -19.28690 20.05520 +OH2 -13.87303 -22.01705 20.03940 +H1 -14.23702 -21.23194 20.49941 +H2 -13.18601 -21.61833 19.45936 +OH2 -16.62916 -7.73460 17.27886 +H1 -16.64017 -6.87429 16.80512 +H2 -16.95033 -7.46138 18.16881 +OH2 -18.11733 -20.79693 16.70228 +H1 -18.20306 -20.01040 17.27691 +H2 -17.22802 -21.10582 16.97849 +OH2 -9.44921 -16.73800 23.12085 +H1 -10.34948 -17.03656 22.86179 +H2 -9.28943 -17.25955 23.91991 +OH2 -19.75881 -10.92089 15.62581 +H1 -18.94405 -10.53945 16.01245 +H2 -19.35200 -11.46516 14.92172 +OH2 -21.69180 -17.87443 15.21663 +H1 -21.72899 -16.90187 15.29973 +H2 -22.15808 -18.05234 14.39510 +OH2 -20.87608 -23.13180 23.58168 +H1 -20.71753 -23.03807 22.62084 +H2 -21.42044 -23.93036 23.60333 +OH2 -21.87819 -9.12653 19.46341 +H1 -22.63433 -8.67135 19.84812 +H2 -21.64380 -8.53950 18.71968 +OH2 -13.82220 -8.18949 13.88465 +H1 -14.54615 -8.84612 14.01713 +H2 -13.07438 -8.77589 13.67370 +OH2 -9.43778 -8.53220 14.28414 +H1 -9.41323 -9.37120 14.79616 +H2 -8.62010 -8.58290 13.75757 +OH2 -18.37796 -12.74665 14.17200 +H1 -18.03532 -13.23453 14.95217 +H2 -17.54974 -12.66198 13.65324 +OH2 -12.49746 -11.28526 14.11037 +H1 -12.81995 -11.32223 15.03374 +H2 -12.65212 -12.21290 13.82021 +OH2 -17.26135 -14.16804 16.35339 +H1 -17.75417 -14.59874 17.07528 +H2 -16.87099 -14.93205 15.87769 +OH2 -15.94962 -16.03350 14.73782 +H1 -15.95258 -15.73990 13.80189 +H2 -14.98277 -16.11301 14.89349 +OH2 -6.95314 -13.97761 14.33044 +H1 -6.94171 -14.19555 13.37699 +H2 -7.05790 -12.99798 14.27029 +OH2 -16.06712 -5.34395 15.96073 +H1 -15.14112 -5.65072 15.90379 +H2 -16.04899 -4.61052 15.32354 +OH2 -22.24050 -10.42494 14.46014 +H1 -21.47083 -10.52813 15.06541 +H2 -22.43750 -11.35528 14.23565 +OH2 -22.80794 -7.30134 21.79016 +H1 -23.29948 -8.12574 21.79517 +H2 -22.82161 -7.13640 22.75402 +OH2 -6.14871 -13.00416 18.09532 +H1 -5.35836 -12.43316 18.18451 +H2 -6.00316 -13.65754 18.81697 +OH2 -5.74987 -15.02265 19.90011 +H1 -6.56016 -15.43200 20.26640 +H2 -5.19584 -14.90233 20.70708 +OH2 -5.49605 -15.00649 16.36113 +H1 -6.03833 -14.71753 15.59046 +H2 -5.74372 -14.29750 16.99324 +OH2 -7.03311 -17.92394 14.72150 +H1 -7.31657 -17.35206 13.99731 +H2 -7.35322 -18.79234 14.39270 +OH2 -8.13606 -16.28312 20.69380 +H1 -8.19649 -17.17422 20.30340 +H2 -8.56685 -16.41354 21.56705 +OH2 -7.98597 -20.34643 13.85075 +H1 -7.44621 -20.88673 14.45996 +H2 -8.81103 -20.85949 13.77354 +OH2 -8.19337 -18.54212 18.88246 +H1 -7.87685 -19.47385 18.94342 +H2 -7.45393 -18.14903 18.38259 +OH2 -7.46058 -21.21620 18.93787 +H1 -7.40103 -21.67717 19.80256 +H2 -8.15242 -21.75365 18.49730 +OH2 -22.05114 -20.62624 23.63787 +H1 -21.59317 -21.48544 23.58926 +H2 -21.84573 -20.39601 24.55947 +OH2 -6.04812 -21.50709 15.52632 +H1 -5.47353 -22.05987 14.94879 +H2 -5.40376 -20.86617 15.88164 +OH2 -23.08925 -21.72147 18.65286 +H1 -23.98557 -21.75068 18.28674 +H2 -22.74440 -20.87911 18.26897 +OH2 -8.74804 -6.44511 20.75830 +H1 -7.93310 -6.45099 20.21984 +H2 -8.42850 -6.10791 21.62072 +OH2 -19.29538 -8.25059 23.21046 +H1 -19.79069 -9.03803 23.45489 +H2 -18.39353 -8.61905 23.22403 +OH2 -13.90655 -21.61989 23.29156 +H1 -14.49946 -22.39856 23.37901 +H2 -13.02467 -22.00577 23.31599 +OH2 -8.10017 -23.82624 23.07901 +H1 -7.46828 -23.42084 22.45031 +H2 -8.91410 -23.36612 22.82546 +OH2 -6.61817 -22.67945 21.09893 +H1 -6.02341 -23.29124 20.63951 +H2 -6.01656 -21.92788 21.32073 +OH2 -20.85789 -23.03799 20.84108 +H1 -21.66761 -23.55397 20.68598 +H2 -20.19708 -23.76203 20.92887 +OH2 -21.77003 -23.27744 16.71459 +H1 -21.46968 -22.53437 16.15639 +H2 -22.22602 -22.80236 17.43818 +OH2 -16.28624 -23.20607 20.63822 +H1 -15.42897 -22.83039 20.38400 +H2 -16.15743 -23.32384 21.59489 +OH2 -10.68877 -23.00747 22.44642 +H1 -11.14837 -23.33899 21.64872 +H2 -10.87959 -23.70909 23.07664 +OH2 -9.47897 -22.80060 17.97466 +H1 -10.32871 -22.34311 18.13787 +H2 -9.63111 -23.65318 18.43693 +OH2 -21.74554 -7.18823 17.29799 +H1 -22.64677 -7.53978 17.11221 +H2 -21.85237 -6.26238 16.99767 +OH2 -20.18654 -21.62670 15.05315 +H1 -19.72904 -22.36985 14.62363 +H2 -19.50788 -21.31819 15.69552 +OH2 -15.56508 -21.21220 17.67654 +H1 -15.47663 -21.86539 18.38529 +H2 -15.28241 -20.39579 18.14712 +OH2 -13.52595 -6.36463 15.88217 +H1 -12.56216 -6.22677 15.77131 +H2 -13.69380 -6.95734 15.11191 +OH2 -6.68324 -6.60751 18.86573 +H1 -6.90327 -7.49564 18.49557 +H2 -6.91077 -6.03566 18.10447 +OH2 -20.48491 -6.62274 14.52230 +H1 -20.75779 -6.94287 15.39729 +H2 -19.68695 -7.17965 14.35713 +OH2 7.09797 -13.87869 20.50513 +H1 6.91383 -12.92294 20.36943 +H2 6.36712 -14.25571 19.98515 +OH2 9.36836 -11.78683 22.81165 +H1 8.62906 -12.39635 22.92527 +H2 9.36092 -11.33857 23.67633 +OH2 -4.11994 -17.40787 19.25824 +H1 -4.44566 -16.60030 19.69134 +H2 -4.80058 -17.51316 18.56845 +OH2 -4.03711 -15.00927 21.97849 +H1 -3.62969 -15.86327 22.24551 +H2 -3.29800 -14.40494 22.22860 +OH2 6.71726 -6.37062 22.66394 +H1 7.16828 -7.07499 22.16267 +H2 6.23634 -6.90275 23.32883 +OH2 0.73420 -19.86882 22.26396 +H1 0.70209 -18.98728 21.84549 +H2 0.19630 -20.37735 21.62857 +OH2 8.48188 -19.37403 20.16211 +H1 8.92025 -19.85606 20.90704 +H2 9.26427 -19.01608 19.69975 +OH2 -2.82112 -17.37243 22.66645 +H1 -2.29576 -17.85451 23.31791 +H2 -2.57210 -17.84528 21.84608 +OH2 2.28999 -16.15718 22.27999 +H1 3.09231 -16.70353 22.43698 +H2 1.76397 -16.75307 21.70490 +OH2 6.58807 -11.38540 19.59782 +H1 6.44977 -11.25544 18.64482 +H2 6.10830 -10.60050 19.95407 +OH2 9.55081 -20.60767 22.30987 +H1 9.07377 -21.45200 22.43251 +H2 10.05115 -20.53214 23.14671 +OH2 -3.79711 -11.46714 17.97869 +H1 -3.92377 -11.02112 17.12166 +H2 -3.49679 -10.71899 18.54062 +OH2 3.06096 -23.63517 23.41998 +H1 2.83029 -24.57378 23.33059 +H2 2.61237 -23.40149 24.24839 +OH2 8.08368 -8.14659 20.94199 +H1 8.57960 -8.98432 20.79933 +H2 8.84420 -7.51765 20.97551 +OH2 9.37174 -10.50371 20.33093 +H1 8.69910 -11.07753 19.93784 +H2 9.53260 -10.94520 21.19076 +OH2 5.47606 -14.73443 18.40722 +H1 4.79230 -14.05906 18.21113 +H2 5.87403 -14.84269 17.53373 +OH2 5.16658 -16.71953 15.56080 +H1 5.79037 -16.99491 16.23168 +H2 5.73580 -16.17356 14.96441 +OH2 9.29573 -14.64637 19.08540 +H1 8.53986 -14.36909 19.65617 +H2 9.81057 -15.16845 19.73654 +OH2 0.71892 -14.10483 21.34380 +H1 0.53805 -14.43699 20.44555 +H2 1.33839 -14.78951 21.68431 +OH2 1.21712 -10.44768 23.30330 +H1 1.22358 -10.48544 22.34042 +H2 1.05148 -11.41432 23.52253 +OH2 7.73187 -15.68920 16.72433 +H1 7.88147 -14.81597 17.11437 +H2 7.51592 -15.45347 15.78762 +OH2 5.59870 -8.94988 20.27979 +H1 6.48354 -8.65968 20.58918 +H2 5.23032 -8.11788 19.95814 +OH2 11.21708 -23.63577 16.08320 +H1 10.58131 -23.27902 16.73636 +H2 11.77364 -22.84521 15.90459 +OH2 -0.16301 -14.81422 18.54663 +H1 -0.75721 -14.18229 18.08834 +H2 -0.79193 -15.46431 18.87798 +OH2 12.77997 -9.41004 15.28790 +H1 13.00755 -8.45639 15.29959 +H2 13.66920 -9.82106 15.23651 +OH2 5.33911 -6.06192 18.81544 +H1 5.04549 -5.94204 17.89780 +H2 5.04120 -5.23116 19.23379 +OH2 -1.28454 -7.08402 20.76790 +H1 -1.09361 -7.42205 21.67052 +H2 -1.87148 -7.77276 20.41574 +OH2 8.07951 -6.52575 15.59304 +H1 8.57951 -7.28520 15.21872 +H2 8.22331 -6.65476 16.55528 +OH2 7.98183 -6.62886 18.38143 +H1 7.03285 -6.51237 18.60818 +H2 8.28344 -7.15595 19.14114 +OH2 4.85151 -20.71947 15.40441 +H1 4.37423 -20.97896 16.21881 +H2 4.45105 -21.34211 14.75772 +OH2 0.65433 -17.64176 20.64775 +H1 -0.30880 -17.82172 20.58223 +H2 0.94119 -17.93982 19.75489 +OH2 6.06024 -17.16645 19.49989 +H1 5.79302 -16.27359 19.18752 +H2 6.85671 -17.32539 18.97979 +OH2 7.03609 -17.75459 22.03398 +H1 6.63472 -17.27476 21.28228 +H2 7.46518 -18.47779 21.53991 +OH2 1.39174 -20.28009 13.89583 +H1 1.78897 -19.82628 14.64232 +H2 0.67213 -20.77371 14.36896 +OH2 -4.86462 -20.65830 21.45955 +H1 -4.32825 -20.44814 22.25401 +H2 -4.21320 -20.61473 20.75396 +OH2 -4.13174 -19.71596 16.63864 +H1 -3.23142 -19.36943 16.57556 +H2 -4.64846 -18.91315 16.85618 +OH2 3.46913 -20.17006 21.54291 +H1 2.56874 -20.13628 21.92138 +H2 3.94555 -20.61130 22.28303 +OH2 -1.88271 -18.53089 20.37547 +H1 -2.69110 -18.31112 19.85885 +H2 -1.59471 -19.39829 20.02052 +OH2 1.41275 -18.52746 18.18182 +H1 2.38510 -18.55694 18.29450 +H2 1.29883 -18.11644 17.29904 +OH2 0.68980 -17.59127 15.67395 +H1 -0.03380 -16.94947 15.58402 +H2 1.43726 -17.09335 15.26850 +OH2 4.43120 -17.62781 23.12843 +H1 5.34332 -17.76584 22.80717 +H2 4.28558 -18.40876 23.67886 +OH2 -0.59064 -20.93862 19.99587 +H1 -1.18152 -21.68387 20.25089 +H2 0.17333 -21.42403 19.65086 +OH2 3.65401 -12.81536 17.59153 +H1 2.91090 -13.21432 17.09148 +H2 3.22788 -12.63813 18.46460 +OH2 7.27791 -19.77252 15.98725 +H1 6.36788 -20.07167 15.74816 +H2 7.38758 -19.01715 15.39701 +OH2 -1.70668 -13.76612 22.75577 +H1 -0.88252 -13.80597 22.23358 +H2 -1.39881 -14.01970 23.63455 +OH2 5.81041 -11.32119 16.78949 +H1 5.41791 -10.41997 16.88249 +H2 5.03944 -11.88108 17.01899 +OH2 12.89584 -17.62830 17.17869 +H1 12.61670 -17.93757 16.28880 +H2 13.18162 -16.71506 16.93626 +OH2 11.55169 -8.99103 17.77265 +H1 10.95730 -9.69832 18.05597 +H2 11.84712 -9.29030 16.89164 +OH2 1.19971 -9.82902 20.54908 +H1 1.60792 -8.97460 20.29454 +H2 0.30333 -9.68443 20.22929 +OH2 -2.87031 -15.38956 15.62570 +H1 -2.43474 -14.65855 16.11771 +H2 -3.79913 -15.25281 15.92306 +OH2 2.36143 -12.28183 19.95639 +H1 2.09212 -11.37290 20.19693 +H2 1.84705 -12.80907 20.59410 +OH2 1.27554 -7.13683 19.76294 +H1 0.35393 -6.94805 20.03446 +H2 1.71537 -6.28871 20.00601 +OH2 9.15674 -10.86921 15.59863 +H1 9.44451 -11.40642 16.37424 +H2 8.23454 -11.15365 15.51089 +OH2 13.41106 -6.72601 15.66662 +H1 13.95834 -5.96801 15.41020 +H2 12.61365 -6.25415 15.98824 +OH2 10.02870 -12.45632 17.60102 +H1 9.71938 -13.12392 18.24341 +H2 10.99221 -12.47342 17.77408 +OH2 2.94695 -9.96227 13.98014 +H1 2.97195 -10.84005 13.55130 +H2 2.49354 -10.17089 14.81997 +OH2 1.63601 -10.28237 16.42335 +H1 2.20647 -10.78997 17.01544 +H2 1.77229 -9.36585 16.75940 +OH2 -1.89018 -13.21903 17.04572 +H1 -2.60744 -12.72418 17.49875 +H2 -1.47148 -12.48131 16.55734 +OH2 7.09736 -21.04683 18.45204 +H1 7.15291 -20.57619 17.59200 +H2 7.56912 -20.41889 19.04086 +OH2 4.66136 -8.87491 17.01350 +H1 3.76917 -8.51595 17.19230 +H2 5.13180 -8.05002 16.80975 +OH2 4.00024 -18.99519 19.14021 +H1 4.71730 -18.34614 19.30669 +H2 3.78675 -19.27503 20.06006 +OH2 5.00059 -22.01364 20.01090 +H1 4.71128 -21.23536 20.52654 +H2 5.68907 -21.62777 19.42277 +OH2 2.19108 -7.75817 17.29400 +H1 2.22542 -6.89566 16.82176 +H2 1.86709 -7.47335 18.17907 +OH2 0.72599 -20.92094 16.89621 +H1 0.71915 -20.14959 17.49523 +H2 1.62390 -21.26507 17.07790 +OH2 9.42221 -16.72393 23.12488 +H1 8.52228 -17.05797 22.92238 +H2 9.66730 -17.24094 23.90706 +OH2 -0.94978 -10.97850 15.62915 +H1 -0.14038 -10.56313 15.99611 +H2 -0.52282 -11.54471 14.95026 +OH2 -2.42554 -17.72128 14.14503 +H1 -2.60614 -16.96272 14.73935 +H2 -3.29914 -18.12797 14.03205 +OH2 -2.08862 -23.05606 23.61722 +H1 -1.99483 -23.10197 22.64501 +H2 -2.38058 -23.95426 23.83561 +OH2 -3.12131 -9.13069 19.37169 +H1 -3.77674 -8.92722 20.04692 +H2 -3.26620 -8.41438 18.70529 +OH2 5.03375 -8.14077 13.85823 +H1 4.38510 -8.86502 14.00915 +H2 5.81595 -8.63846 13.53720 +OH2 9.40667 -8.53035 14.26950 +H1 9.45794 -9.36528 14.78754 +H2 10.21578 -8.57330 13.72377 +OH2 0.50327 -12.72959 14.18947 +H1 0.86629 -13.19164 14.97720 +H2 1.32303 -12.64949 13.65326 +OH2 6.45839 -11.53716 14.07358 +H1 6.09431 -11.53629 14.97981 +H2 6.52282 -12.49585 13.88841 +OH2 1.55998 -14.11244 16.36057 +H1 1.09988 -14.50775 17.12726 +H2 1.95094 -14.88919 15.90399 +OH2 2.68209 -16.07082 14.76549 +H1 2.85152 -15.80133 13.83606 +H2 3.60301 -16.30779 15.04934 +OH2 11.82635 -14.03621 14.35042 +H1 11.74744 -14.26339 13.39585 +H2 11.71595 -13.06114 14.25626 +OH2 2.77080 -5.44309 15.92705 +H1 3.71119 -5.70881 15.90629 +H2 2.78439 -4.71839 15.27362 +OH2 -3.64696 -10.66064 15.20311 +H1 -2.68081 -10.69123 15.38133 +H2 -3.73814 -11.38305 14.54050 +OH2 -4.75237 -5.56377 20.46171 +H1 -5.37998 -5.93758 19.80285 +H2 -4.55970 -6.35492 21.00260 +OH2 -4.17676 -7.68271 22.16352 +H1 -4.82771 -8.21938 22.62834 +H2 -3.78625 -7.17335 22.88926 +OH2 12.70436 -12.98817 18.09940 +H1 13.48601 -12.40108 18.17968 +H2 12.85275 -13.61456 18.84473 +OH2 13.05869 -14.98968 19.91438 +H1 12.28257 -15.44020 20.30523 +H2 13.64689 -14.88606 20.70017 +OH2 13.17592 -15.06082 16.40863 +H1 12.81012 -14.68351 15.56966 +H2 13.08593 -14.27926 16.99799 +OH2 11.53271 -17.70709 14.77020 +H1 11.59104 -17.38617 13.85296 +H2 11.24896 -18.63591 14.57829 +OH2 10.74848 -16.33871 20.70787 +H1 10.74523 -17.24137 20.32927 +H2 10.31839 -16.48101 21.58029 +OH2 10.75175 -20.24283 14.30876 +H1 11.43137 -20.85298 14.65221 +H2 10.07358 -20.83473 13.94705 +OH2 10.87149 -18.54397 18.97144 +H1 11.08062 -19.50780 18.99772 +H2 11.63370 -18.23103 18.45333 +OH2 11.34620 -21.24583 18.93500 +H1 11.42617 -21.72727 19.78673 +H2 10.65110 -21.77639 18.49203 +OH2 -3.18982 -20.54368 23.64536 +H1 -2.85158 -21.45035 23.50765 +H2 -2.75563 -20.35349 24.49603 +OH2 12.91145 -21.54720 15.61614 +H1 13.44349 -22.09726 14.99447 +H2 13.60107 -20.96329 15.98989 +OH2 -4.69066 -21.70801 18.47740 +H1 -5.64171 -21.59293 18.66699 +H2 -4.53136 -20.93916 17.89905 +OH2 10.10434 -6.46692 20.74596 +H1 10.92788 -6.45097 20.22173 +H2 10.40277 -6.12635 21.61554 +OH2 -0.45105 -8.25379 23.12467 +H1 -0.69670 -9.14629 23.39163 +H2 0.50915 -8.38117 23.07552 +OH2 4.94374 -21.63111 23.23973 +H1 4.36288 -22.41631 23.35566 +H2 5.83060 -21.99573 23.33644 +OH2 10.81489 -23.72304 23.14022 +H1 11.42959 -23.35532 22.47364 +H2 9.97883 -23.33878 22.84058 +OH2 12.23211 -22.68188 21.07396 +H1 12.84452 -23.26420 20.59833 +H2 12.81220 -21.91606 21.30419 +OH2 -2.02091 -23.06730 20.83042 +H1 -2.73416 -23.56593 20.40914 +H2 -1.31831 -23.75360 20.93018 +OH2 -2.84833 -23.10295 16.86130 +H1 -2.78540 -22.33373 16.28347 +H2 -3.43810 -22.76544 17.56676 +OH2 2.43794 -23.00585 20.55614 +H1 3.33785 -22.70972 20.35273 +H2 2.53206 -23.25898 21.48754 +OH2 8.18030 -23.04728 22.44986 +H1 7.68460 -23.46242 21.71387 +H2 8.04832 -23.68321 23.16012 +OH2 9.31434 -22.80000 17.94739 +H1 8.47064 -22.33744 18.12016 +H2 9.16682 -23.65470 18.40765 +OH2 -3.38881 -7.17723 17.49274 +H1 -4.19610 -7.24626 16.94991 +H2 -3.21388 -6.21943 17.38007 +OH2 -0.99121 -21.19152 14.77895 +H1 -0.86419 -22.10491 14.43958 +H2 -0.54819 -21.23772 15.66028 +OH2 3.39025 -21.23927 17.67245 +H1 3.48787 -21.89926 18.37649 +H2 3.66714 -20.42490 18.14597 +OH2 5.34174 -6.38103 15.90270 +H1 6.30373 -6.22747 15.78978 +H2 5.18266 -6.96448 15.12334 +OH2 12.18670 -6.59013 18.87823 +H1 11.97189 -7.48073 18.51001 +H2 11.95309 -6.02304 18.11520 +OH2 -1.69986 -6.63984 14.38160 +H1 -1.88211 -6.72866 15.32786 +H2 -0.89341 -7.19745 14.27766 +OH2 14.64598 -17.40829 19.33112 +H1 14.37777 -16.55068 19.69935 +H2 14.00129 -17.51200 18.61286 +OH2 14.81150 -15.02642 21.96289 +H1 15.21929 -15.87831 22.23051 +H2 15.54348 -14.41831 22.22440 +OH2 19.00645 -19.74249 22.43580 +H1 19.25936 -18.94264 21.93480 +H2 18.61456 -20.26605 21.71258 +OH2 16.02390 -17.40555 22.68951 +H1 16.69824 -17.84871 23.21829 +H2 16.19644 -17.82156 21.81933 +OH2 21.09685 -16.20153 22.24179 +H1 21.87702 -16.76344 22.40652 +H2 20.55036 -16.79758 21.67615 +OH2 15.03661 -11.44689 17.97648 +H1 14.94163 -11.04994 17.08881 +H2 15.36543 -10.68385 18.49743 +OH2 21.57757 -23.46366 23.33969 +H1 21.74237 -24.41092 23.37958 +H2 21.31859 -23.26047 24.25030 +OH2 19.53273 -14.09679 21.31447 +H1 19.27239 -14.39436 20.41608 +H2 20.13157 -14.82372 21.59182 +OH2 20.16468 -10.48632 23.31101 +H1 20.16629 -10.59998 22.34551 +H2 20.00442 -11.40099 23.63678 +OH2 18.64515 -14.79019 18.68158 +H1 18.06269 -14.18693 18.17517 +H2 18.14395 -15.61350 18.65211 +OH2 23.52229 -5.20835 18.98791 +H1 23.64070 -5.91749 18.34915 +H2 24.24120 -4.59283 18.76809 +OH2 17.58899 -7.08639 20.78515 +H1 17.78194 -7.44650 21.67971 +H2 17.01984 -7.77991 20.40982 +OH2 23.48721 -20.59614 15.57845 +H1 22.86903 -20.94294 16.24548 +H2 23.29070 -21.18169 14.82526 +OH2 19.46945 -17.67392 20.67646 +H1 18.50408 -17.80132 20.54751 +H2 19.79505 -18.02330 19.81735 +OH2 20.50979 -20.30036 14.11714 +H1 20.10656 -20.42711 15.00044 +H2 19.89095 -19.64705 13.73361 +OH2 13.91746 -20.61151 21.45635 +H1 14.47712 -20.41896 22.23895 +H2 14.55466 -20.59619 20.73517 +OH2 14.74475 -19.81282 16.79369 +H1 15.35084 -19.37927 16.14792 +H2 14.26664 -19.02363 17.09394 +OH2 21.74059 -19.94232 21.53238 +H1 21.07471 -20.13102 22.21203 +H2 22.56721 -20.17265 21.97907 +OH2 16.92521 -18.46623 20.33792 +H1 16.11327 -18.27461 19.81699 +H2 17.22227 -19.33747 19.99318 +OH2 20.16890 -18.56259 18.20071 +H1 21.14462 -18.56446 18.24224 +H2 19.98269 -18.05446 17.37730 +OH2 19.58542 -17.45022 15.76873 +H1 19.05829 -17.76758 15.00960 +H2 20.26964 -16.93763 15.29824 +OH2 23.30067 -17.65619 23.53175 +H1 24.18877 -17.63497 23.12004 +H2 23.29251 -18.53872 23.93350 +OH2 18.11872 -20.87425 19.99600 +H1 17.60594 -21.66807 20.26502 +H2 18.88161 -21.26897 19.55543 +OH2 22.19199 -12.15831 17.48318 +H1 21.67508 -12.90176 17.11640 +H2 21.99864 -12.24754 18.44352 +OH2 17.11716 -13.74909 22.74791 +H1 17.92583 -13.78553 22.20149 +H2 17.45383 -13.97845 23.62109 +OH2 20.05681 -9.83886 20.50432 +H1 20.39695 -8.96838 20.21233 +H2 19.15617 -9.79832 20.16455 +OH2 15.89627 -15.24230 15.52635 +H1 16.38588 -14.56406 16.03763 +H2 14.98776 -15.09962 15.85083 +OH2 21.34006 -12.27892 20.06993 +H1 20.98433 -11.39107 20.25754 +H2 20.78148 -12.84971 20.62541 +OH2 20.12086 -7.04370 19.75721 +H1 19.19505 -6.93118 20.06036 +H2 20.49015 -6.16541 19.98942 +OH2 21.72012 -10.05574 13.89496 +H1 21.76126 -10.94115 13.48762 +H2 21.25949 -10.25460 14.73737 +OH2 20.55539 -10.34886 16.35484 +H1 21.17264 -10.98701 16.78469 +H2 20.79024 -9.51460 16.81276 +OH2 16.96599 -13.21261 17.07055 +H1 16.25280 -12.70661 17.51304 +H2 17.40268 -12.48953 16.57563 +OH2 23.74372 -8.04883 16.93866 +H1 22.79108 -8.17026 17.12376 +H2 23.76985 -8.17747 15.96696 +OH2 22.76348 -19.12379 19.16531 +H1 23.67897 -19.08234 19.49535 +H2 22.30369 -19.35366 20.00685 +OH2 21.07403 -7.80220 17.31572 +H1 21.14311 -6.94598 16.83877 +H2 20.70415 -7.50610 18.17576 +OH2 19.52348 -20.79332 16.63988 +H1 19.46799 -20.02660 17.24355 +H2 20.33379 -21.22789 16.96720 +OH2 17.94397 -11.02102 15.61751 +H1 18.75917 -10.62252 15.99200 +H2 18.36168 -11.55448 14.90798 +OH2 15.77413 -17.97468 15.08664 +H1 15.92572 -17.01974 15.23741 +H2 15.73763 -18.03018 14.12442 +OH2 16.73883 -23.05854 23.58937 +H1 16.84068 -23.07672 22.61440 +H2 16.39313 -23.94511 23.76910 +OH2 15.78563 -9.08408 19.37102 +H1 15.09650 -8.90776 20.01945 +H2 15.63114 -8.38087 18.69295 +OH2 23.90229 -8.45512 14.19062 +H1 23.10228 -9.00423 14.03739 +H2 24.59499 -9.14957 14.25594 +OH2 19.41782 -12.73377 14.12273 +H1 19.72710 -13.20098 14.92707 +H2 20.24492 -12.72185 13.60228 +OH2 20.47225 -14.14335 16.38529 +H1 20.01295 -14.58958 17.11764 +H2 20.84590 -14.89298 15.87709 +OH2 21.63182 -16.02951 14.59061 +H1 21.55036 -15.74001 13.65347 +H2 22.35529 -16.65747 14.52143 +OH2 21.87196 -5.47598 15.95390 +H1 22.75538 -5.76530 15.70039 +H2 21.76308 -4.71312 15.35533 +OH2 15.21806 -10.73351 15.23193 +H1 16.19192 -10.74633 15.35689 +H2 15.10370 -11.45066 14.56555 +OH2 14.10163 -5.54076 20.46376 +H1 13.47557 -5.92034 19.80532 +H2 14.28801 -6.32891 21.01292 +OH2 14.64769 -7.64454 22.18105 +H1 14.01773 -8.24367 22.59582 +H2 14.96530 -7.13654 22.94180 +OH2 15.59272 -20.56997 23.63931 +H1 15.95415 -21.46266 23.47654 +H2 16.06106 -20.36969 24.46811 +OH2 14.20417 -21.78068 18.58836 +H1 13.24496 -21.63099 18.67083 +H2 14.45493 -21.02718 18.01382 +OH2 18.40769 -8.32127 23.12978 +H1 18.09818 -9.19989 23.38111 +H2 19.36237 -8.50258 23.11282 +OH2 16.85271 -23.11558 20.83798 +H1 16.26028 -23.48909 20.17410 +H2 17.59213 -23.77114 20.87780 +OH2 16.09295 -23.20480 16.95845 +H1 16.38308 -22.51466 16.32680 +H2 15.46750 -22.70994 17.52246 +OH2 21.59623 -22.81577 20.36611 +H1 22.36399 -22.45994 20.82311 +H2 21.12599 -23.20788 21.11946 +OH2 15.47332 -7.16941 17.45963 +H1 14.66150 -7.25238 16.92577 +H2 15.62880 -6.20695 17.34486 +OH2 17.39832 -21.60275 15.03901 +H1 17.84235 -22.33583 14.56592 +H2 18.12248 -21.27739 15.61551 +OH2 22.07342 -21.46681 17.89459 +H1 21.80804 -22.03753 18.64915 +H2 22.25954 -20.61640 18.34367 +OH2 17.18435 -6.62844 14.39119 +H1 16.97625 -6.83345 15.31286 +H2 17.99193 -7.17737 14.24781 +OH2 -11.82316 4.94160 20.62402 +H1 -12.02851 5.87786 20.39410 +H2 -12.54742 4.49962 20.15279 +OH2 -9.45116 7.07288 22.80506 +H1 -10.17947 6.44741 22.86945 +H2 -9.50876 7.51168 23.67444 +OH2 -23.47466 2.43222 19.70518 +H1 -24.38420 2.71427 19.86286 +H2 -23.61488 1.55428 19.32132 +OH2 -12.19510 12.52452 22.52084 +H1 -11.69381 11.80637 22.09039 +H2 -12.58729 12.03415 23.27643 +OH2 -18.19603 -0.96884 22.32137 +H1 -18.19297 -0.12211 21.83714 +H2 -18.73171 -1.52480 21.72003 +OH2 -10.47517 -0.64970 20.26572 +H1 -9.97777 -1.08592 21.00113 +H2 -9.73823 -0.25775 19.76300 +OH2 -21.93631 1.32877 22.53337 +H1 -21.59325 1.12339 23.43137 +H2 -21.56437 0.60533 22.00258 +OH2 -16.55558 2.69095 22.26386 +H1 -15.75802 2.13986 22.43580 +H2 -17.08512 2.09063 21.69403 +OH2 -12.47830 7.33992 19.60530 +H1 -12.44214 7.56287 18.66315 +H2 -12.85473 8.17286 19.97097 +OH2 -9.28263 -1.81571 22.35250 +H1 -9.82272 -2.61959 22.50419 +H2 -8.79309 -1.73821 23.19544 +OH2 -22.49708 7.08521 17.94275 +H1 -23.44528 7.26351 17.87826 +H2 -22.19630 7.87679 18.45069 +OH2 -15.69678 -4.83403 23.29283 +H1 -15.52137 -5.68882 23.71556 +H2 -16.29862 -4.43231 23.93596 +OH2 -10.78862 10.68297 20.98575 +H1 -10.31734 9.83812 20.79507 +H2 -10.01490 11.29340 20.99317 +OH2 -9.45318 8.40024 20.32321 +H1 -9.59451 7.67730 19.69927 +H2 -9.34398 7.92321 21.17266 +OH2 -13.30154 4.00886 18.40644 +H1 -13.93421 4.70378 18.13205 +H2 -12.59428 4.10976 17.73990 +OH2 -13.15661 2.68268 14.95090 +H1 -12.64420 2.89429 15.75548 +H2 -12.50769 2.10747 14.48916 +OH2 -9.72927 4.22004 19.05975 +H1 -10.41887 4.47331 19.71692 +H2 -9.13577 3.68153 19.62703 +OH2 -18.14269 4.71572 21.26222 +H1 -18.35419 4.27531 20.40772 +H2 -17.49455 4.10494 21.66011 +OH2 -17.09004 7.59308 22.93769 +H1 -17.75779 7.53146 22.36234 +H2 -16.96367 8.63188 22.91792 +OH2 -11.09379 3.56234 16.75973 +H1 -10.51977 3.88578 17.49112 +H2 -10.58913 3.87270 15.96974 +OH2 -13.25545 9.84699 20.27782 +H1 -12.38623 10.14934 20.61885 +H2 -13.78553 10.64634 20.31140 +OH2 -7.33265 -4.99413 16.70062 +H1 -8.20001 -4.69445 17.04406 +H2 -6.95648 -4.14407 16.38561 +OH2 -19.66787 3.78753 18.86570 +H1 -19.89711 4.50209 18.23052 +H2 -19.55605 3.03169 18.27176 +OH2 -6.09708 9.42462 15.25618 +H1 -5.85877 10.37681 15.28380 +H2 -5.20822 9.00984 15.21643 +OH2 -14.05077 13.09554 18.54381 +H1 -13.63783 12.96690 17.67383 +H2 -13.50353 13.77458 18.97224 +OH2 -19.91314 11.96832 20.74362 +H1 -19.45529 11.47449 21.45666 +H2 -20.79685 11.57521 20.87261 +OH2 -10.75866 12.32695 15.63318 +H1 -10.25271 11.57835 15.24470 +H2 -10.61121 12.18913 16.58973 +OH2 -11.04226 12.23221 18.47616 +H1 -11.88977 11.82697 18.70826 +H2 -10.47581 11.87742 19.18511 +OH2 -9.67840 4.13638 14.49572 +H1 -9.70186 4.18497 13.52128 +H2 -8.73461 4.34333 14.65596 +OH2 -14.00412 -1.74081 15.29834 +H1 -14.52223 -1.85204 16.12063 +H2 -14.47284 -2.39310 14.73394 +OH2 -18.23554 1.22196 20.62291 +H1 -19.17753 1.03865 20.41743 +H2 -17.84058 0.92567 19.77299 +OH2 -12.73718 1.57668 19.50642 +H1 -12.96388 2.44296 19.10456 +H2 -12.03040 1.25304 18.91062 +OH2 -11.82057 1.11574 22.04302 +H1 -12.20757 1.55830 21.25952 +H2 -11.43688 0.34036 21.58477 +OH2 -17.32751 -1.36861 13.98956 +H1 -17.68625 -1.50432 14.89006 +H2 -17.83744 -0.59113 13.69628 +OH2 -22.98205 -1.22485 20.89775 +H1 -22.72449 -1.38336 21.83387 +H2 -22.82989 -2.10111 20.51217 +OH2 -22.49656 -0.50410 17.28287 +H1 -21.96345 0.11462 16.74080 +H2 -23.03606 -0.89746 16.57120 +OH2 -15.49683 -1.32006 21.47952 +H1 -16.31020 -1.28767 22.01193 +H2 -14.89953 -1.82706 22.06905 +OH2 -20.68421 0.25034 20.05912 +H1 -21.56703 -0.02941 19.77251 +H2 -20.23739 -0.62620 20.04902 +OH2 -17.50694 0.34891 18.16497 +H1 -16.53403 0.33801 18.29366 +H2 -17.62531 0.88299 17.34954 +OH2 -18.11675 1.66489 15.83276 +H1 -18.68316 1.30908 15.12440 +H2 -17.34036 1.96853 15.31890 +OH2 -14.39572 1.22803 23.08345 +H1 -13.48666 1.12719 22.73816 +H2 -14.43982 0.52091 23.73997 +OH2 -19.63648 -2.25929 20.23269 +H1 -20.21403 -3.04386 20.38610 +H2 -18.95625 -2.65180 19.67013 +OH2 -15.10620 5.94568 17.57716 +H1 -15.87353 5.56324 17.10229 +H2 -15.52645 6.20041 18.43259 +OH2 -11.42729 -1.30183 16.00695 +H1 -12.38469 -1.30684 15.77083 +H2 -11.30574 -0.43634 16.44846 +OH2 -10.74001 0.90058 17.57317 +H1 -9.82458 0.75778 17.88362 +H2 -10.70704 1.81755 17.24067 +OH2 -20.40741 4.91260 22.91651 +H1 -19.51289 5.03293 22.59158 +H2 -20.24446 5.06499 23.86762 +OH2 -13.01222 7.52555 16.74488 +H1 -13.41319 8.41884 16.88278 +H2 -13.75335 6.94286 17.01225 +OH2 -6.03058 1.31259 17.26834 +H1 -6.48212 1.11920 16.41138 +H2 -5.80360 2.25239 17.07834 +OH2 -7.39183 9.86181 17.69768 +H1 -7.86358 9.07587 17.99967 +H2 -7.02863 9.57876 16.83613 +OH2 -17.93186 9.31341 19.79314 +H1 -17.41013 10.05589 20.08666 +H2 -18.60324 9.28635 20.51269 +OH2 -21.89416 3.76121 15.37205 +H1 -21.16959 4.26472 15.80502 +H2 -22.64423 4.21181 15.78026 +OH2 -16.52262 6.58986 19.86025 +H1 -16.78549 7.50634 20.10024 +H2 -16.95186 6.05640 20.53551 +OH2 -17.48171 11.95320 19.58949 +H1 -18.43955 11.92817 19.82025 +H2 -17.15119 12.68108 20.15329 +OH2 -9.71625 7.92657 15.64560 +H1 -9.43012 7.46805 16.46952 +H2 -10.66310 7.72152 15.64889 +OH2 -5.44125 12.10048 15.67660 +H1 -4.85870 12.82653 15.40230 +H2 -6.22079 12.61474 15.97429 +OH2 -8.85713 6.54297 17.84395 +H1 -9.18665 5.71712 18.25132 +H2 -7.89009 6.37283 17.87249 +OH2 -15.90206 8.95121 14.00327 +H1 -15.86329 8.07828 13.56514 +H2 -16.32689 8.71120 14.85509 +OH2 -17.10927 8.48472 16.40695 +H1 -16.68231 7.98433 17.11019 +H2 -17.03518 9.40061 16.76198 +OH2 -20.54491 5.54303 16.92639 +H1 -21.26408 6.06963 17.35993 +H2 -20.09338 6.28730 16.48111 +OH2 -11.74104 -2.47324 18.56486 +H1 -11.63740 -2.08620 17.67203 +H2 -11.34846 -1.77282 19.13134 +OH2 -14.10602 10.00289 16.99438 +H1 -14.99881 10.32349 17.23743 +H2 -13.74097 10.81345 16.61004 +OH2 -14.94736 -0.03516 19.15614 +H1 -14.16300 0.52031 19.35206 +H2 -15.12195 -0.42353 20.04777 +OH2 -14.05269 -3.45618 19.71349 +H1 -14.02317 -2.99685 20.57256 +H2 -13.20623 -3.14701 19.31590 +OH2 -16.60267 11.04812 17.21766 +H1 -16.71538 11.87864 16.72182 +H2 -16.94547 11.30765 18.10283 +OH2 -18.05637 -1.91414 16.61460 +H1 -18.12431 -1.15323 17.22279 +H2 -17.17286 -2.24931 16.88054 +OH2 -9.45906 2.13232 23.12166 +H1 -10.35332 1.81546 22.87119 +H2 -9.24253 1.56184 23.87435 +OH2 -19.83644 7.92718 15.61830 +H1 -19.12016 8.39922 16.08197 +H2 -19.31384 7.46305 14.93475 +OH2 -21.64851 1.03184 15.25063 +H1 -21.71886 2.00401 15.30605 +H2 -22.10336 0.81584 14.43118 +OH2 -20.73805 -4.10137 23.52320 +H1 -20.73887 -4.46389 22.62020 +H2 -20.82041 -4.92580 24.06431 +OH2 -21.81184 9.26112 19.48728 +H1 -22.01391 9.59948 20.38669 +H2 -21.69075 10.07563 18.97222 +OH2 -13.80014 10.72177 13.89820 +H1 -14.46878 10.01134 14.03044 +H2 -13.03234 10.21323 13.56183 +OH2 -9.43778 10.33424 14.28650 +H1 -9.31421 9.50156 14.78572 +H2 -8.67480 10.33502 13.67315 +OH2 -18.35333 6.13286 14.18646 +H1 -18.00692 5.68097 14.98351 +H2 -17.51395 6.27715 13.69833 +OH2 -12.59030 7.48382 14.03450 +H1 -12.85132 7.45920 14.97742 +H2 -12.74626 6.55522 13.76138 +OH2 -17.17599 4.63696 16.27053 +H1 -17.69049 4.04309 16.82762 +H2 -16.67428 3.99076 15.72622 +OH2 -15.90031 2.82497 14.68714 +H1 -15.90745 3.20923 13.78235 +H2 -14.93500 2.75214 14.85568 +OH2 -7.02107 4.86665 14.34294 +H1 -6.98570 4.67256 13.38527 +H2 -7.09678 5.84934 14.29809 +OH2 -15.98778 13.65805 16.03935 +H1 -15.13208 13.18699 15.94640 +H2 -15.97653 14.18384 15.21005 +OH2 -22.35024 8.41414 14.50852 +H1 -21.59719 8.27729 15.12698 +H2 -22.59632 7.49605 14.28837 +OH2 -6.16963 5.87657 18.09212 +H1 -5.36031 6.42646 18.16012 +H2 -6.01684 5.21857 18.80843 +OH2 -5.76894 3.88757 19.92326 +H1 -6.56704 3.44379 20.27254 +H2 -5.21486 3.98944 20.73212 +OH2 -5.50039 3.85669 16.36488 +H1 -6.04990 4.12752 15.59458 +H2 -5.73885 4.57149 16.99020 +OH2 -7.16525 1.03522 14.83590 +H1 -7.25255 1.53103 14.01404 +H2 -7.40954 0.13528 14.52636 +OH2 -8.15360 2.55265 20.67207 +H1 -8.17048 1.64791 20.30945 +H2 -8.56937 2.42888 21.55189 +OH2 -7.87519 -1.41060 13.91785 +H1 -7.42409 -2.00935 14.54721 +H2 -8.71416 -1.86982 13.73327 +OH2 -8.20203 0.23500 18.86497 +H1 -7.92459 -0.71132 18.91398 +H2 -7.43289 0.61283 18.39225 +OH2 -7.65542 -2.48277 18.97435 +H1 -7.46949 -2.91877 19.83439 +H2 -8.32264 -3.09782 18.60616 +OH2 -22.10781 -1.74140 23.48243 +H1 -21.60598 -2.59105 23.45536 +H2 -21.76465 -1.39702 24.32138 +OH2 -6.12868 -2.76705 15.61744 +H1 -5.63719 -3.32604 14.98040 +H2 -5.43787 -2.13886 15.91673 +OH2 -23.18876 -2.81950 18.42124 +H1 -24.10059 -2.72177 18.09657 +H2 -22.82621 -1.92882 18.19900 +OH2 -8.83649 12.43858 20.65077 +H1 -7.99184 12.41067 20.15889 +H2 -8.53667 12.75386 21.53277 +OH2 -19.05285 10.36199 22.89784 +H1 -20.01219 10.28391 22.78213 +H2 -19.02745 10.63837 23.83893 +OH2 -13.74915 -2.94717 22.70701 +H1 -14.28678 -3.70786 23.01358 +H2 -12.84155 -3.25896 22.85265 +OH2 -8.17682 -5.08105 23.02160 +H1 -7.66835 -4.44561 22.47504 +H2 -9.06103 -4.68585 23.05106 +OH2 -6.66626 -3.71005 21.21258 +H1 -5.95766 -4.33882 20.96027 +H2 -6.12563 -2.90824 21.40211 +OH2 -21.09228 -4.54229 20.65929 +H1 -21.97410 -4.87037 20.44276 +H2 -20.58539 -5.38439 20.63322 +OH2 -22.20458 -4.65649 16.55253 +H1 -21.67593 -4.23057 15.85678 +H2 -22.38607 -3.90919 17.14919 +OH2 -16.46150 -4.70001 20.49706 +H1 -15.69742 -4.17327 20.20197 +H2 -16.27939 -4.77928 21.45182 +OH2 -10.77224 -4.08792 22.32793 +H1 -10.62985 -4.28438 21.39322 +H2 -11.26880 -4.89638 22.60288 +OH2 -9.62572 -4.21622 18.07212 +H1 -10.43108 -3.68840 18.23834 +H2 -9.98176 -5.12282 18.20472 +OH2 -21.83555 11.48772 17.46617 +H1 -22.68440 11.07485 17.18464 +H2 -22.09214 12.42140 17.51682 +OH2 -20.21517 -2.87080 15.08123 +H1 -19.68709 -3.45503 14.49869 +H2 -19.54132 -2.59753 15.73754 +OH2 -15.46035 -2.20520 17.59046 +H1 -15.14181 -2.87985 18.21841 +H2 -15.28316 -1.39607 18.11675 +OH2 -13.47213 12.55030 15.83618 +H1 -12.50255 12.66680 15.72424 +H2 -13.64632 11.97842 15.04972 +OH2 -6.70532 12.24370 18.85730 +H1 -6.92693 11.36549 18.46741 +H2 -6.88910 12.82770 18.09244 +OH2 -20.42379 12.22612 14.50512 +H1 -20.84236 12.04640 15.36459 +H2 -19.67948 11.58670 14.49407 +OH2 7.03499 4.98184 20.61487 +H1 6.84502 5.92317 20.39731 +H2 6.34522 4.55359 20.07680 +OH2 9.39192 7.04595 22.80985 +H1 8.59655 6.50105 22.85165 +H2 9.37209 7.46245 23.69117 +OH2 -4.18263 1.47231 19.34479 +H1 -4.51007 2.32926 19.66390 +H2 -4.82793 1.29525 18.63705 +OH2 -4.08097 3.86303 22.04279 +H1 -3.66654 3.00026 22.25147 +H2 -3.32661 4.45474 22.28245 +OH2 6.71635 12.48895 22.67753 +H1 7.15551 11.78958 22.15847 +H2 6.23429 11.94988 23.33545 +OH2 0.72253 -1.03308 22.26847 +H1 0.67453 -0.16044 21.82879 +H2 0.11218 -1.54257 21.69944 +OH2 8.36513 -0.65917 20.27083 +H1 8.87163 -1.09532 20.99933 +H2 9.09276 -0.25613 19.76448 +OH2 -2.84432 1.46105 22.67953 +H1 -2.15172 1.00704 23.17240 +H2 -2.71153 1.05346 21.79946 +OH2 2.26453 2.65737 22.31991 +H1 3.07003 2.10546 22.43301 +H2 1.73503 2.09611 21.71324 +OH2 6.52313 7.43105 19.62137 +H1 6.42594 7.56376 18.66216 +H2 6.06571 8.23515 19.96059 +OH2 9.59022 -1.83137 22.33364 +H1 9.03773 -2.62597 22.49129 +H2 10.05418 -1.73664 23.18961 +OH2 -3.81265 7.39302 17.97657 +H1 -3.89717 7.80500 17.09654 +H2 -3.48074 8.14614 18.51240 +OH2 3.14063 -4.80855 23.29101 +H1 3.24741 -5.61191 23.82257 +H2 2.58161 -4.26966 23.87034 +OH2 8.07361 10.72172 20.93325 +H1 8.56038 9.87813 20.78677 +H2 8.84324 11.33925 20.97769 +OH2 9.41622 8.39669 20.34192 +H1 8.93564 7.74236 19.81786 +H2 9.54109 7.92373 21.19014 +OH2 5.56992 4.06237 18.44210 +H1 4.89761 4.71491 18.15392 +H2 6.21997 4.11958 17.71876 +OH2 5.67512 2.72086 15.04964 +H1 6.28900 2.94436 15.77496 +H2 6.21562 2.07689 14.55326 +OH2 9.13514 4.23469 19.07289 +H1 8.44508 4.50466 19.72415 +H2 9.72238 3.70102 19.64618 +OH2 0.68984 4.75176 21.33401 +H1 0.43696 4.43279 20.44119 +H2 1.30160 4.04531 21.63300 +OH2 1.19702 8.42226 23.32092 +H1 1.21954 8.43477 22.34345 +H2 1.03188 7.46756 23.50931 +OH2 7.76150 3.51431 16.79321 +H1 8.30832 3.86297 17.53296 +H2 8.29124 3.82557 16.01747 +OH2 5.58183 9.88785 20.30433 +H1 6.46909 10.18218 20.60167 +H2 5.23650 10.69797 19.90905 +OH2 11.52376 -4.99370 16.70925 +H1 10.65041 -4.70624 17.04913 +H2 11.88664 -4.14011 16.39094 +OH2 -0.20287 4.07515 18.69624 +H1 -0.77051 4.69274 18.19003 +H2 -0.73678 3.27334 18.68889 +OH2 12.74296 9.47229 15.23334 +H1 12.95151 10.42969 15.29008 +H2 13.63888 9.08424 15.16017 +OH2 5.34911 12.79005 18.80365 +H1 5.05767 12.87281 17.87941 +H2 5.03565 13.62836 19.19279 +OH2 -1.28911 11.77251 20.77540 +H1 -1.10855 11.42654 21.67666 +H2 -1.84542 11.07025 20.39947 +OH2 8.09144 12.33967 15.60993 +H1 8.59327 11.58441 15.23122 +H2 8.21607 12.19389 16.57192 +OH2 7.98753 12.20800 18.39370 +H1 7.03414 12.33509 18.59613 +H2 8.25892 11.67129 19.15852 +OH2 9.33360 4.07421 14.67116 +H1 9.13207 4.25321 13.73287 +H2 10.27579 4.33010 14.71149 +OH2 4.84462 -1.89672 15.33450 +H1 4.26936 -1.94626 16.12416 +H2 4.39866 -2.54236 14.75709 +OH2 0.61493 1.20526 20.67577 +H1 -0.35160 1.05840 20.57433 +H2 0.91258 0.91424 19.78424 +OH2 6.11320 1.60089 19.50859 +H1 5.88621 2.47288 19.11501 +H2 6.80427 1.27474 18.89946 +OH2 7.03017 1.13341 22.03099 +H1 6.64719 1.57571 21.24260 +H2 7.40449 0.35194 21.57930 +OH2 1.73583 -1.31722 14.19048 +H1 1.35952 -1.44851 15.08563 +H2 1.10912 -0.65208 13.83848 +OH2 -4.92125 -1.67314 21.44845 +H1 -4.33762 -1.52328 22.22211 +H2 -4.29309 -1.76670 20.72322 +OH2 -4.32936 -0.86608 16.63547 +H1 -3.65801 -0.40367 16.08212 +H2 -4.85089 -0.09449 16.92415 +OH2 3.41204 -1.44597 21.42998 +H1 2.53843 -1.33644 21.85274 +H2 3.93603 -1.82217 22.16890 +OH2 -1.91720 0.32688 20.36518 +H1 -2.71646 0.55197 19.83756 +H2 -1.69639 -0.58543 20.08044 +OH2 1.31421 0.33803 18.19684 +H1 2.28632 0.37738 18.29931 +H2 1.16006 0.84693 17.36708 +OH2 0.80076 1.44486 15.76396 +H1 0.27232 1.20090 14.98024 +H2 1.56234 1.89009 15.33599 +OH2 4.44693 1.17679 23.09605 +H1 5.35093 1.12949 22.72762 +H2 4.47794 0.49472 23.77893 +OH2 -0.82771 -2.21870 20.18569 +H1 -1.38883 -3.00708 20.37423 +H2 -0.19482 -2.59492 19.56250 +OH2 3.70138 5.96076 17.61863 +H1 2.94643 5.56509 17.13346 +H2 3.28601 6.15625 18.49206 +OH2 7.40279 -1.31827 16.01632 +H1 6.44431 -1.34457 15.78576 +H2 7.50977 -0.44575 16.44750 +OH2 8.09206 0.88080 17.59026 +H1 9.01394 0.77505 17.88901 +H2 8.08802 1.79352 17.23788 +OH2 -1.72987 5.09112 22.74284 +H1 -0.92655 5.06840 22.18777 +H2 -1.37149 4.88768 23.61341 +OH2 5.81672 7.53705 16.88572 +H1 5.40815 8.43262 16.96843 +H2 5.05479 6.95804 17.10123 +OH2 12.87270 1.28817 17.22598 +H1 12.42621 1.09223 16.36700 +H2 13.04069 2.24604 17.06666 +OH2 11.59321 9.81296 17.79296 +H1 10.96700 9.14053 18.09608 +H2 11.80296 9.52703 16.88546 +OH2 1.19213 9.01686 20.58170 +H1 1.61620 9.86701 20.33752 +H2 0.34600 9.11893 20.13288 +OH2 -2.90083 3.63955 15.46119 +H1 -2.41470 4.30522 15.99278 +H2 -3.80565 3.74674 15.82966 +OH2 2.38065 6.56783 19.97176 +H1 2.09978 7.46785 20.22447 +H2 1.82977 6.02044 20.56062 +OH2 1.27973 11.72391 19.78209 +H1 0.35469 11.91042 20.04115 +H2 1.71129 12.58050 20.00666 +OH2 9.14740 7.95263 15.55885 +H1 9.38631 7.46392 16.38170 +H2 8.21024 7.71196 15.46381 +OH2 13.41182 12.13329 15.66091 +H1 13.90315 12.89485 15.31591 +H2 12.61932 12.59710 16.00848 +OH2 10.00426 6.49904 17.70020 +H1 9.65997 5.72183 18.18147 +H2 10.96655 6.35828 17.80507 +OH2 3.01144 8.85844 14.01458 +H1 2.97628 7.99723 13.55446 +H2 2.47459 8.67798 14.80933 +OH2 1.62414 8.57950 16.42116 +H1 2.21570 8.07317 16.99243 +H2 1.77370 9.49814 16.74411 +OH2 -1.86824 5.64277 17.06946 +H1 -2.59874 6.12672 17.50796 +H2 -1.44615 6.38174 16.58508 +OH2 7.10863 -2.48738 18.57067 +H1 7.18910 -2.10163 17.67445 +H2 7.49443 -1.77519 19.12736 +OH2 4.67697 9.98801 17.03577 +H1 3.78756 10.34873 17.22501 +H2 5.11588 10.79267 16.71527 +OH2 3.93797 -0.06361 19.13586 +H1 4.70116 0.52253 19.32953 +H2 3.76091 -0.44052 20.02769 +OH2 4.76836 -3.42993 19.70429 +H1 4.64070 -2.78125 20.42199 +H2 5.63884 -3.14292 19.34424 +OH2 2.20455 11.10264 17.31038 +H1 2.23029 11.96107 16.82862 +H2 1.86944 11.39266 18.18828 +OH2 0.72363 -1.95069 16.67533 +H1 0.63829 -1.15567 17.23755 +H2 1.60627 -2.26123 16.97375 +OH2 9.39561 2.10345 23.11423 +H1 8.49469 1.83382 22.82757 +H2 9.51890 1.56031 23.90469 +OH2 -0.96274 7.88374 15.64205 +H1 -0.14503 8.30368 15.98604 +H2 -0.55495 7.33959 14.93449 +OH2 -2.97955 0.89808 15.04709 +H1 -2.76720 1.81594 15.31021 +H2 -3.37751 1.03276 14.18224 +OH2 -1.82777 -4.01660 23.44805 +H1 -1.86761 -4.24317 22.49635 +H2 -1.97883 -4.89123 23.86930 +OH2 -3.08238 9.74423 19.35832 +H1 -3.74091 9.93990 20.03031 +H2 -3.23157 10.46127 18.69301 +OH2 5.03018 10.72097 13.91528 +H1 4.37593 9.99339 14.03098 +H2 5.80349 10.23627 13.55845 +OH2 9.43630 10.34180 14.28251 +H1 9.46082 9.48931 14.77020 +H2 10.22215 10.28391 13.70866 +OH2 0.45816 6.12609 14.16133 +H1 0.81084 5.64793 14.94082 +H2 1.28074 6.21672 13.63195 +OH2 6.45372 7.50070 14.20712 +H1 6.06496 7.48192 15.10427 +H2 6.25047 6.59335 13.88654 +OH2 1.59983 4.68228 16.34204 +H1 1.11347 4.22689 17.05074 +H2 2.01247 3.93790 15.85402 +OH2 2.91829 2.81503 14.73252 +H1 2.89576 3.09989 13.79276 +H2 3.88832 2.74408 14.87454 +OH2 11.94393 4.87331 14.31424 +H1 11.90143 4.68029 13.35471 +H2 11.83496 5.85421 14.27684 +OH2 2.77569 13.45022 15.99614 +H1 3.71296 13.18398 15.93119 +H2 2.75707 14.15969 15.32617 +OH2 -3.65875 8.11519 15.19891 +H1 -2.68875 8.14087 15.36151 +H2 -3.71564 7.38884 14.53852 +OH2 -4.78159 13.30996 20.47794 +H1 -5.38689 12.91989 19.80910 +H2 -4.56854 12.52293 21.01796 +OH2 -4.16069 11.20123 22.17975 +H1 -4.75787 10.60250 22.63791 +H2 -3.79205 11.71448 22.91511 +OH2 12.69547 5.83405 18.10957 +H1 13.48098 6.40369 18.21717 +H2 12.82590 5.17807 18.83212 +OH2 13.10364 3.83208 19.92097 +H1 12.29197 3.41027 20.27165 +H2 13.64607 3.95294 20.73579 +OH2 13.35324 3.84277 16.37488 +H1 12.80636 4.12063 15.60253 +H2 13.08826 4.54308 17.00965 +OH2 11.84382 0.97920 14.74194 +H1 11.53596 1.53058 14.01159 +H2 11.56709 0.09399 14.41772 +OH2 10.72254 2.54332 20.67986 +H1 10.67321 1.64762 20.29852 +H2 10.29098 2.41669 21.55270 +OH2 10.96068 -1.44457 13.85717 +H1 11.36898 -2.03425 14.52062 +H2 10.07551 -1.82802 13.72762 +OH2 10.65622 0.23242 18.88576 +H1 10.92034 -0.71680 18.94248 +H2 11.42180 0.59311 18.39948 +OH2 11.23113 -2.48447 18.96707 +H1 11.39773 -2.91545 19.83395 +H2 10.55287 -3.08923 18.60022 +OH2 -3.21268 -1.66938 23.62925 +H1 -2.71246 -2.49514 23.45744 +H2 -2.92628 -1.47855 24.53234 +OH2 12.72408 -2.77164 15.60379 +H1 13.19515 -3.33840 14.95810 +H2 13.42597 -2.15356 15.88968 +OH2 -4.61325 -2.83671 18.50687 +H1 -5.56888 -2.75897 18.65773 +H2 -4.44299 -2.07297 17.91807 +OH2 10.12833 12.36973 20.77299 +H1 10.94542 12.39315 20.23993 +H2 10.42737 12.72777 21.63474 +OH2 -0.47344 10.62457 23.15906 +H1 -0.66526 9.70392 23.37787 +H2 0.49184 10.55168 23.09557 +OH2 5.11503 -2.88282 22.98706 +H1 4.58034 -3.69601 23.10038 +H2 6.01947 -3.23114 22.94516 +OH2 10.67130 -5.10357 23.00032 +H1 11.18269 -4.46012 22.46604 +H2 9.79536 -4.69324 23.05606 +OH2 12.19126 -3.69570 21.22650 +H1 12.90118 -4.32212 20.97358 +H2 12.72367 -2.89029 21.41901 +OH2 -2.21188 -4.48848 20.69636 +H1 -3.14138 -4.64957 20.42202 +H2 -1.84395 -5.39333 20.60728 +OH2 -3.36968 -4.57484 16.71377 +H1 -2.83321 -3.91938 16.23635 +H2 -3.78773 -4.02395 17.41144 +OH2 2.45565 -4.79865 20.49873 +H1 3.18081 -4.21933 20.20284 +H2 2.63602 -4.84478 21.45691 +OH2 8.06738 -4.07284 22.33924 +H1 8.18656 -4.24699 21.39719 +H2 7.57682 -4.88703 22.60703 +OH2 9.24157 -4.20489 18.07721 +H1 8.43623 -3.67236 18.23356 +H2 8.87674 -5.10834 18.20407 +OH2 -3.41192 11.69315 17.51246 +H1 -4.20392 11.61058 16.95072 +H2 -3.22530 12.64611 17.36919 +OH2 -1.42862 -2.85537 15.10119 +H1 -0.90351 -3.42165 14.50826 +H2 -0.74128 -2.52796 15.72006 +OH2 3.31740 -2.22506 17.60035 +H1 3.67192 -2.87324 18.23562 +H2 3.51210 -1.39393 18.08769 +OH2 5.34342 12.50095 15.91782 +H1 6.30163 12.66207 15.78993 +H2 5.17066 11.94290 15.12161 +OH2 12.19847 12.23980 18.87756 +H1 11.98360 11.34868 18.51181 +H2 11.94950 12.80951 18.12072 +OH2 -1.67015 12.24229 14.37308 +H1 -1.79532 12.12102 15.32259 +H2 -0.88782 11.66164 14.21012 +OH2 14.71257 1.53001 19.29184 +H1 14.31231 2.33774 19.66176 +H2 14.05980 1.32520 18.59874 +OH2 14.82694 3.84771 22.00253 +H1 15.20139 2.97366 22.24893 +H2 15.58448 4.42363 22.25540 +OH2 19.11473 -0.98358 22.29846 +H1 19.13337 -0.12412 21.83893 +H2 18.57579 -1.50917 21.67287 +OH2 16.02863 1.46179 22.63677 +H1 16.50385 0.92498 23.28395 +H2 16.23479 0.98093 21.81242 +OH2 21.17321 2.57948 22.20123 +H1 21.88468 1.96273 22.47223 +H2 20.59674 1.99399 21.65870 +OH2 15.07437 7.39489 17.96617 +H1 14.80897 7.87077 17.16214 +H2 15.31272 8.14265 18.56059 +OH2 21.54562 -4.92470 23.24253 +H1 22.20158 -5.55515 23.55941 +H2 21.04967 -4.74996 24.05399 +OH2 19.61821 4.73415 21.35432 +H1 19.40215 4.48353 20.43974 +H2 20.23694 4.02210 21.62214 +OH2 20.20409 8.55072 23.42548 +H1 20.34210 8.28401 22.50190 +H2 19.91933 7.73800 23.86066 +OH2 18.67284 4.11974 18.50554 +H1 18.00262 4.69399 18.07304 +H2 18.14633 3.35247 18.75652 +OH2 23.93496 13.59411 18.94463 +H1 23.68543 13.17740 18.11210 +H2 24.43502 14.37738 18.64591 +OH2 17.58482 11.79086 20.74996 +H1 17.78608 11.46944 21.65904 +H2 16.95895 11.12023 20.43802 +OH2 23.50275 -1.58055 15.57262 +H1 22.84542 -1.81033 16.25056 +H2 23.28453 -2.24006 14.88927 +OH2 19.46744 1.19662 20.58118 +H1 18.50170 1.04563 20.46353 +H2 19.79709 0.86477 19.71898 +OH2 20.49793 -1.28048 14.14695 +H1 20.01325 -1.52294 14.96269 +H2 19.85386 -0.68586 13.71612 +OH2 13.94317 -1.64742 21.42116 +H1 14.55970 -1.50798 22.17012 +H2 14.53126 -1.85438 20.68470 +OH2 14.57610 -0.85615 16.60002 +H1 15.31321 -0.40485 16.14240 +H2 14.03745 -0.08844 16.87639 +OH2 21.73444 -1.13886 21.57371 +H1 20.80327 -1.21107 21.85983 +H2 22.17181 -1.55789 22.32307 +OH2 16.95120 0.31885 20.28478 +H1 16.11483 0.59460 19.84044 +H2 17.06878 -0.61063 20.00252 +OH2 20.35839 0.37753 18.12445 +H1 21.32278 0.38874 18.25597 +H2 20.23757 0.89137 17.30034 +OH2 19.57060 1.59408 15.73850 +H1 18.63165 1.35307 15.74847 +H2 19.79622 1.33953 14.82552 +OH2 23.32677 1.16442 23.39537 +H1 24.20612 1.23628 22.97672 +H2 23.38164 0.29565 23.82429 +OH2 17.98403 -2.29018 20.10973 +H1 17.36270 -3.03035 20.31440 +H2 18.72929 -2.79814 19.76833 +OH2 22.25794 6.33929 17.31128 +H1 21.79376 5.52704 17.07791 +H2 22.12001 6.37626 18.28371 +OH2 17.21504 5.14184 22.82369 +H1 18.01998 5.02982 22.28801 +H2 17.56122 5.01752 23.71944 +OH2 20.19238 8.98696 20.46903 +H1 20.54911 9.85273 20.18571 +H2 19.24949 9.17075 20.42872 +OH2 15.94762 3.63509 15.57501 +H1 16.36727 4.36858 16.07627 +H2 15.01530 3.73985 15.88127 +OH2 21.35563 6.49386 19.93517 +H1 21.12415 7.42761 20.11665 +H2 20.81433 6.03688 20.59863 +OH2 20.13348 11.75679 19.69891 +H1 19.21405 11.90623 20.00077 +H2 20.54857 12.60523 19.97022 +OH2 21.80794 9.35978 13.87668 +H1 21.81084 8.63067 13.24559 +H2 21.47439 8.94177 14.70181 +OH2 20.79696 8.40425 16.21926 +H1 21.39247 7.79292 16.70266 +H2 20.87841 9.23142 16.74575 +OH2 17.00362 5.72577 16.97648 +H1 16.28458 6.20529 17.44995 +H2 17.38293 6.46322 16.45971 +OH2 23.70110 10.56683 16.81131 +H1 22.74678 10.62804 17.02803 +H2 23.71091 10.70472 15.85091 +OH2 22.91846 -0.08380 19.40713 +H1 23.77841 -0.36854 19.78413 +H2 22.36101 -0.32478 20.18583 +OH2 21.02036 10.98013 17.23360 +H1 21.17459 11.83612 16.77339 +H2 20.69569 11.29627 18.10561 +OH2 19.51629 -1.92263 16.62343 +H1 19.43767 -1.21988 17.29357 +H2 20.35849 -2.32735 16.90414 +OH2 17.88413 8.10268 15.72292 +H1 17.99517 8.58274 16.55405 +H2 18.68142 8.41033 15.25740 +OH2 16.12623 0.94476 15.11447 +H1 16.06286 1.89394 15.34906 +H2 15.45572 0.85743 14.42589 +OH2 17.03508 -4.05494 23.44142 +H1 16.98455 -4.30850 22.49766 +H2 16.90733 -4.92275 23.88708 +OH2 15.67645 9.71644 19.35766 +H1 15.06623 9.93807 20.07164 +H2 15.52593 10.44685 18.70784 +OH2 24.20632 10.73083 13.98892 +H1 23.33444 10.29945 13.86037 +H2 24.77884 9.94310 14.13247 +OH2 20.33051 4.13719 16.34897 +H1 19.83405 4.35634 17.16568 +H2 20.11067 3.18288 16.28991 +OH2 21.89960 2.59939 13.82774 +H1 22.12003 1.79881 13.29860 +H2 22.45876 2.44889 14.59529 +OH2 21.94868 13.26148 15.93890 +H1 22.86794 13.29846 15.64980 +H2 21.58920 13.98732 15.39528 +OH2 15.19300 8.17372 15.06538 +H1 16.15370 8.11573 15.23963 +H2 15.06411 7.42388 14.44073 +OH2 14.11320 13.28829 20.46624 +H1 13.48077 12.93463 19.79997 +H2 14.28221 12.48693 20.99835 +OH2 14.66278 11.13868 22.14316 +H1 13.96584 10.66111 22.60676 +H2 15.04881 11.66367 22.85988 +OH2 15.74844 -1.63437 23.53199 +H1 16.21224 -2.47915 23.35700 +H2 15.93306 -1.54432 24.47797 +OH2 14.24830 -2.75063 18.54964 +H1 13.28270 -2.72035 18.66230 +H2 14.39693 -2.02261 17.91382 +OH2 18.37524 10.59752 23.08169 +H1 18.10991 9.72263 23.38789 +H2 19.34278 10.47551 23.12146 +OH2 16.61172 -4.51993 20.70213 +H1 15.67800 -4.69920 20.44589 +H2 16.98673 -5.42309 20.62212 +OH2 15.46690 -4.55219 16.79345 +H1 15.97160 -3.92192 16.25725 +H2 15.07733 -3.97875 17.48821 +OH2 21.27808 -4.60961 20.33037 +H1 22.12832 -4.97702 20.01779 +H2 21.41416 -4.55081 21.29974 +OH2 15.47790 11.66640 17.44140 +H1 14.65992 11.63683 16.90899 +H2 15.67769 12.62292 17.34387 +OH2 17.38979 -2.85751 15.04645 +H1 17.88822 -3.47957 14.47819 +H2 18.07065 -2.59197 15.69651 +OH2 22.04905 -2.44818 17.85826 +H1 21.86947 -3.21709 18.43654 +H2 22.17878 -1.72858 18.50170 +OH2 17.10413 12.17735 14.33736 +H1 16.95452 12.26003 15.29007 +H2 17.91387 11.61746 14.30287 +OH2 -12.21144 23.80686 20.49901 +H1 -12.78688 24.59963 20.52473 +H2 -12.70420 23.30633 19.81299 +OH2 -22.99980 20.68207 19.60159 +H1 -22.97584 21.51419 20.10473 +H2 -23.92015 20.59888 19.33082 +OH2 -22.08521 22.54556 21.53102 +H1 -22.37005 21.82803 22.12641 +H2 -21.12984 22.35969 21.47891 +OH2 -18.18910 17.91083 22.32642 +H1 -18.17433 18.77231 21.86230 +H2 -18.89512 17.45796 21.82248 +OH2 -10.48036 18.18115 20.25159 +H1 -9.97824 17.75218 20.98913 +H2 -9.75069 18.61206 19.77205 +OH2 -22.06993 20.03736 22.69339 +H1 -21.36545 19.68840 23.26190 +H2 -21.77031 19.71908 21.81692 +OH2 -16.55836 21.52584 22.41603 +H1 -15.77142 20.93998 22.45999 +H2 -17.09905 21.04345 21.75331 +OH2 -9.29146 17.05209 22.34653 +H1 -9.84572 16.26891 22.54339 +H2 -8.78917 17.16168 23.17953 +OH2 -15.82294 14.03709 23.44872 +H1 -15.72147 13.19548 23.92270 +H2 -16.29559 14.55474 24.11788 +OH2 -13.41720 22.76305 18.24305 +H1 -14.17312 23.17294 17.80377 +H2 -12.74395 22.75668 17.53440 +OH2 -13.21276 21.43857 15.04110 +H1 -12.53324 21.73702 15.67465 +H2 -12.66894 20.85747 14.47444 +OH2 -9.98492 22.79869 19.14507 +H1 -10.65614 23.00288 19.82759 +H2 -9.28934 22.35203 19.67910 +OH2 -19.12310 22.92019 21.24366 +H1 -18.88861 22.76940 20.30338 +H2 -18.25284 22.83022 21.66318 +OH2 -11.17833 22.34005 16.68171 +H1 -10.64370 22.62920 17.45273 +H2 -10.60395 22.62650 15.92887 +OH2 -7.32411 13.86681 16.69977 +H1 -8.19261 14.16654 17.04021 +H2 -6.94881 14.71354 16.37432 +OH2 -19.26127 22.77068 18.45929 +H1 -19.54385 23.53167 17.93414 +H2 -19.93340 22.11187 18.24846 +OH2 -9.45961 22.92387 14.65971 +H1 -9.38861 23.23959 13.75185 +H2 -8.73434 23.42472 15.09537 +OH2 -13.98151 17.06767 15.40016 +H1 -14.73526 17.61647 15.59350 +H2 -14.36506 16.42076 14.76903 +OH2 -18.10999 20.07042 20.64047 +H1 -19.08630 20.03276 20.51834 +H2 -17.83162 19.69728 19.77515 +OH2 -12.74369 20.36956 19.45911 +H1 -13.02589 21.19266 19.00903 +H2 -12.01589 20.05806 18.88377 +OH2 -11.88413 19.89979 22.00703 +H1 -12.25875 20.28981 21.18822 +H2 -11.43508 19.13410 21.59800 +OH2 -17.12158 17.74949 14.37333 +H1 -17.32057 18.45289 15.02799 +H2 -17.76570 18.01481 13.69266 +OH2 -23.11995 17.59056 21.12286 +H1 -22.75497 17.45879 22.02312 +H2 -22.78657 16.81299 20.65813 +OH2 -22.32531 18.21544 17.26539 +H1 -21.87356 18.85411 16.67841 +H2 -23.03899 17.92252 16.67323 +OH2 -15.56946 17.47412 21.36021 +H1 -16.42299 17.60300 21.81475 +H2 -15.03125 17.06275 22.06279 +OH2 -20.70187 19.42399 20.29735 +H1 -21.52365 19.67778 19.81950 +H2 -20.61071 18.47741 20.06958 +OH2 -17.44850 18.90935 18.25713 +H1 -16.47102 18.95592 18.31788 +H2 -17.64185 19.33533 17.39563 +OH2 -17.93230 19.89152 15.71678 +H1 -18.58497 19.92987 14.98924 +H2 -17.25050 20.52413 15.39944 +OH2 -14.40776 19.94194 23.14592 +H1 -13.53440 19.88415 22.70939 +H2 -14.34374 19.23714 23.80342 +OH2 -19.86093 16.73484 20.37188 +H1 -20.41406 15.92495 20.47373 +H2 -19.15238 16.40874 19.81413 +OH2 -11.33972 17.50627 15.99798 +H1 -12.30564 17.48916 15.80943 +H2 -11.20678 18.37883 16.42162 +OH2 -10.71145 19.71583 17.59445 +H1 -9.79198 19.60854 17.90865 +H2 -10.70141 20.61306 17.21441 +OH2 -6.06619 19.95561 17.26248 +H1 -6.53002 19.77078 16.40945 +H2 -5.85369 20.89902 17.08622 +OH2 -21.98722 22.46365 15.19985 +H1 -21.35085 23.05697 15.63936 +H2 -22.78769 22.91582 15.50041 +OH2 -11.63580 16.40015 18.50005 +H1 -11.54202 16.77580 17.59964 +H2 -11.24158 17.11340 19.05191 +OH2 -14.82853 18.57494 18.97044 +H1 -14.08923 19.17116 19.20149 +H2 -15.05759 18.21468 19.85750 +OH2 -13.84294 15.55678 19.87722 +H1 -13.80002 15.98944 20.75480 +H2 -13.03619 15.92301 19.45223 +OH2 -9.37036 20.80270 22.96642 +H1 -10.29585 20.53304 22.81102 +H2 -9.28237 20.70446 23.92428 +OH2 -21.66345 19.73104 15.15194 +H1 -21.80191 20.69883 15.15411 +H2 -22.27305 19.41945 14.47552 +OH2 -20.63290 14.66487 23.51148 +H1 -20.78464 14.30902 22.62159 +H2 -20.69759 13.84277 24.05680 +OH2 -17.62304 23.29336 16.16224 +H1 -17.71037 23.03411 17.09004 +H2 -16.90138 22.72482 15.84200 +OH2 -15.92676 21.51918 14.84990 +H1 -15.97537 21.78477 13.90237 +H2 -14.94774 21.47719 14.95829 +OH2 -5.65871 22.73772 19.94702 +H1 -6.49198 22.35868 20.30023 +H2 -5.07101 22.74549 20.73192 +OH2 -5.57181 22.61284 16.68988 +H1 -6.35379 23.09302 16.34266 +H2 -5.43053 23.08051 17.52700 +OH2 -7.14819 19.87339 14.80424 +H1 -7.24536 20.39290 13.99862 +H2 -7.43889 18.98919 14.48242 +OH2 -8.09383 21.41545 20.62389 +H1 -8.06161 20.50192 20.28920 +H2 -8.47125 21.27635 21.52464 +OH2 -7.93919 17.44750 13.95377 +H1 -7.44626 16.83915 14.54008 +H2 -8.75681 16.96421 13.75480 +OH2 -8.19586 19.06961 18.86570 +H1 -7.93315 18.12091 18.93977 +H2 -7.42873 19.40931 18.35878 +OH2 -7.65116 16.35958 18.98443 +H1 -7.46120 15.93969 19.85180 +H2 -8.30564 15.73008 18.62079 +OH2 -22.07277 17.00825 23.64588 +H1 -21.55658 16.18411 23.49941 +H2 -21.75008 17.21780 24.53830 +OH2 -6.12306 16.07608 15.58840 +H1 -5.64923 15.50489 14.94847 +H2 -5.40622 16.66945 15.89827 +OH2 -23.11783 16.06808 18.55097 +H1 -24.01988 16.41096 18.50676 +H2 -22.62233 16.87652 18.26945 +OH2 -13.72481 15.87477 22.69300 +H1 -14.20957 15.10854 23.06037 +H2 -12.79776 15.60442 22.80242 +OH2 -8.20885 13.69095 22.94778 +H1 -7.66487 14.35412 22.47198 +H2 -9.02963 14.16808 23.12671 +OH2 -6.66983 15.17102 21.24927 +H1 -5.96452 14.54201 20.98691 +H2 -6.12964 15.97494 21.42975 +OH2 -21.21447 14.38485 20.59194 +H1 -22.06524 14.07796 20.24531 +H2 -20.69331 13.55479 20.57626 +OH2 -22.41930 14.30446 16.41955 +H1 -21.86671 14.73380 15.74100 +H2 -22.63348 15.06690 16.98034 +OH2 -16.39535 14.22819 20.71614 +H1 -15.48573 14.56158 20.69946 +H2 -16.48789 14.09802 21.68484 +OH2 -10.80148 14.80456 22.33692 +H1 -10.52198 14.58858 21.43858 +H2 -11.29686 13.98176 22.56701 +OH2 -9.62719 14.60685 18.07152 +H1 -10.38431 15.21489 18.20273 +H2 -10.06866 13.74817 18.23244 +OH2 -20.50516 15.88989 14.98029 +H1 -19.93955 15.32653 14.41150 +H2 -19.86127 16.38923 15.49466 +OH2 6.65113 23.79164 20.49351 +H1 6.07634 24.58400 20.51443 +H2 6.17619 23.29873 19.78968 +OH2 -4.16252 20.36174 19.27126 +H1 -4.55913 21.19707 19.57062 +H2 -4.83445 20.05950 18.63692 +OH2 -3.58662 22.60371 21.78063 +H1 -3.63293 21.80289 22.34443 +H2 -2.63877 22.59996 21.60146 +OH2 0.71042 17.82909 22.26283 +H1 0.68013 18.69854 21.81402 +H2 0.11301 17.31843 21.68086 +OH2 8.38630 18.19901 20.27007 +H1 8.89451 17.75479 20.99355 +H2 9.11649 18.60782 19.77090 +OH2 -2.88775 20.16169 22.78946 +H1 -2.22240 19.64284 23.25426 +H2 -2.75316 19.81637 21.88380 +OH2 2.29227 21.55218 22.34814 +H1 3.09088 20.98877 22.41751 +H2 1.74772 21.02151 21.72672 +OH2 9.59260 17.01096 22.32649 +H1 9.03551 16.22202 22.49485 +H2 10.04631 17.12405 23.18621 +OH2 3.15837 14.04941 23.29937 +H1 3.30170 13.22181 23.78260 +H2 2.57661 14.52633 23.90940 +OH2 5.45667 22.77124 18.21243 +H1 4.68779 23.07631 17.71488 +H2 6.14892 22.73802 17.52080 +OH2 5.64915 21.54038 15.02064 +H1 6.34418 21.75684 15.67151 +H2 6.14061 20.89632 14.47071 +OH2 8.88431 22.78919 19.13637 +H1 8.22084 22.98425 19.82753 +H2 9.58505 22.33769 19.65975 +OH2 -0.20432 23.00930 21.28920 +H1 -0.03352 22.81596 20.34442 +H2 0.63872 22.74449 21.69197 +OH2 7.69520 22.33221 16.67919 +H1 8.24069 22.60870 17.44708 +H2 8.27093 22.61364 15.92359 +OH2 11.53084 13.84624 16.72115 +H1 10.65270 14.13619 17.04578 +H2 11.89645 14.69956 16.40160 +OH2 -0.51475 22.78575 18.48819 +H1 -0.70089 23.48126 17.84115 +H2 -0.92785 22.01257 18.08489 +OH2 9.39086 22.95753 14.67356 +H1 9.45071 23.26142 13.75957 +H2 10.13628 23.44340 15.09098 +OH2 4.84125 17.00130 15.34165 +H1 4.25295 16.93562 16.11932 +H2 4.40287 16.35015 14.75531 +OH2 0.65605 20.07022 20.67437 +H1 -0.31705 19.97310 20.57558 +H2 0.93482 19.77266 19.77871 +OH2 6.13586 20.42459 19.48455 +H1 5.85887 21.23015 19.00092 +H2 6.84506 20.07357 18.90584 +OH2 6.98262 19.91718 22.01820 +H1 6.61924 20.32382 21.20243 +H2 7.40955 19.14109 21.60328 +OH2 1.72400 17.59558 14.18333 +H1 1.31319 17.40176 15.05020 +H2 1.09643 18.25369 13.82681 +OH2 -4.91047 17.21216 21.43007 +H1 -4.31674 17.35895 22.19506 +H2 -4.29760 17.00164 20.71434 +OH2 -4.26889 17.89470 16.61374 +H1 -3.58833 18.37819 16.09486 +H2 -4.83253 18.64318 16.88593 +OH2 3.41428 17.49607 21.47661 +H1 2.53311 17.53732 21.89577 +H2 3.93131 17.01212 22.15511 +OH2 -1.91840 19.24530 20.37737 +H1 -2.69970 19.49811 19.83421 +H2 -1.70415 18.34241 20.06600 +OH2 1.30793 19.21392 18.18146 +H1 2.28237 19.22028 18.26065 +H2 1.14809 19.68361 17.33070 +OH2 0.74001 20.27888 15.73831 +H1 0.26269 19.99416 14.93747 +H2 1.52741 20.70843 15.34311 +OH2 4.48084 20.03029 23.21057 +H1 5.35165 19.95543 22.76670 +H2 4.41644 19.17204 23.64825 +OH2 -0.83427 16.64059 20.17208 +H1 -1.39843 15.85493 20.36259 +H2 -0.20177 16.25489 19.55345 +OH2 7.38651 17.47781 16.06202 +H1 6.43672 17.45452 15.79148 +H2 7.48985 18.37026 16.44537 +OH2 8.10929 19.71626 17.60629 +H1 9.03345 19.57605 17.88814 +H2 8.14654 20.59602 17.18951 +OH2 12.80130 19.94049 17.26295 +H1 12.34272 19.75127 16.40753 +H2 13.00167 20.88789 17.08883 +OH2 -3.10006 22.54625 15.42555 +H1 -2.86740 23.40306 15.84716 +H2 -4.00012 22.44851 15.80524 +OH2 7.10644 16.35775 18.59210 +H1 7.18480 16.72908 17.68739 +H2 7.51495 17.06918 19.13249 +OH2 3.92718 18.80379 19.15044 +H1 4.71614 19.35334 19.33915 +H2 3.75265 18.41564 20.03946 +OH2 4.77046 15.41514 19.70082 +H1 4.71205 16.01373 20.46597 +H2 5.63565 15.69165 19.31862 +OH2 0.72151 16.91172 16.66775 +H1 0.63831 17.69072 17.25038 +H2 1.61021 16.59854 16.94495 +OH2 9.44358 20.83593 23.00724 +H1 8.52945 20.57246 22.77906 +H2 9.50083 20.56281 23.93236 +OH2 -2.95204 19.75596 15.06412 +H1 -2.78993 20.69852 15.25486 +H2 -3.42500 19.78485 14.22731 +OH2 -1.84302 14.83060 23.44315 +H1 -1.87554 14.60307 22.49109 +H2 -1.99495 13.95579 23.86380 +OH2 1.41694 23.41936 16.32896 +H1 1.24569 22.94467 17.15015 +H2 1.95549 22.78307 15.82088 +OH2 2.91301 21.65381 14.80430 +H1 2.89020 21.84883 13.84057 +H2 3.88218 21.53619 14.92766 +OH2 13.19289 22.69653 19.99772 +H1 12.34313 22.33614 20.32839 +H2 13.73776 22.74224 20.81262 +OH2 13.28915 22.58552 16.65213 +H1 12.53381 23.06754 16.25404 +H2 13.44504 23.12301 17.44190 +OH2 11.74078 19.83051 14.79882 +H1 11.61246 20.38421 14.02039 +H2 11.45004 18.95792 14.44845 +OH2 10.74607 21.39877 20.64300 +H1 10.78283 20.48953 20.29574 +H2 10.36964 21.25305 21.54120 +OH2 10.91600 17.42294 13.89964 +H1 11.32907 16.80763 14.53347 +H2 10.03507 17.03460 13.74395 +OH2 10.66639 19.06574 18.86678 +H1 10.92366 18.11498 18.93034 +H2 11.43146 19.40504 18.35659 +OH2 11.21887 16.35771 18.96820 +H1 11.38776 15.92613 19.83374 +H2 10.54216 15.75248 18.59933 +OH2 -3.17945 17.19625 23.62851 +H1 -2.71876 16.35137 23.43803 +H2 -2.91428 17.32445 24.54832 +OH2 12.73071 16.07020 15.63378 +H1 13.19821 15.52718 14.96681 +H2 13.43690 16.68385 15.92487 +OH2 -4.60975 16.03295 18.58396 +H1 -5.57191 16.10429 18.69185 +H2 -4.42486 16.75559 17.95038 +OH2 5.10854 15.96858 22.91950 +H1 4.57665 15.16237 23.08695 +H2 6.01632 15.62438 22.92335 +OH2 10.68172 13.77044 23.01059 +H1 11.18662 14.41123 22.46636 +H2 9.79895 14.16808 23.05012 +OH2 12.20150 15.15024 21.21881 +H1 12.91948 14.53528 20.96260 +H2 12.72189 15.96520 21.40568 +OH2 -2.22474 14.36542 20.69382 +H1 -3.15249 14.20228 20.41462 +H2 -1.85429 13.46128 20.60482 +OH2 -3.37320 14.28907 16.74832 +H1 -2.82199 14.91481 16.24935 +H2 -3.75539 14.85622 17.45032 +OH2 2.44359 14.08147 20.50600 +H1 3.18910 14.62496 20.19150 +H2 2.63540 14.03345 21.46089 +OH2 8.06906 14.77699 22.33371 +H1 8.18602 14.60295 21.39113 +H2 7.58182 13.96196 22.60447 +OH2 9.23628 14.63630 18.08137 +H1 8.43024 15.16828 18.23289 +H2 8.87099 13.73220 18.20228 +OH2 -1.39774 15.97571 15.08335 +H1 -0.88877 15.38441 14.49453 +H2 -0.70137 16.27479 15.70593 +OH2 3.31239 16.65153 17.60667 +H1 3.66002 15.97997 18.22028 +H2 3.53015 17.46696 18.10860 +OH2 14.68055 20.40068 19.27209 +H1 14.25448 21.22450 19.57302 +H2 14.02001 20.08514 18.63159 +OH2 15.14112 22.60701 21.94414 +H1 15.23492 21.76388 22.43650 +H2 16.04863 22.73169 21.65405 +OH2 19.12766 17.90377 22.34431 +H1 19.21715 18.74704 21.85678 +H2 18.58889 17.39299 21.70658 +OH2 16.03147 20.15655 22.78326 +H1 16.63157 19.56138 23.24656 +H2 16.15202 19.82906 21.86974 +OH2 21.09773 21.45913 22.30678 +H1 21.86177 20.86738 22.44823 +H2 20.54531 20.91094 21.70285 +OH2 21.57218 13.85394 23.28014 +H1 22.29029 13.23645 23.47122 +H2 21.13411 13.90239 24.14110 +OH2 18.86274 23.12416 21.16401 +H1 18.95065 22.81636 20.24088 +H2 19.61355 22.68863 21.60105 +OH2 18.28217 22.76739 18.42559 +H1 18.07460 23.51336 17.84092 +H2 17.75343 22.06052 18.03680 +OH2 23.58852 17.12805 15.60530 +H1 22.87258 16.87713 16.21870 +H2 23.33880 16.59577 14.83249 +OH2 19.47356 20.06160 20.64967 +H1 18.50531 19.97947 20.49927 +H2 19.79865 19.73122 19.78224 +OH2 20.52019 17.61159 14.17220 +H1 20.03569 17.44226 15.00428 +H2 19.92034 18.25508 13.74634 +OH2 13.93399 17.21045 21.42175 +H1 14.53967 17.36327 22.17541 +H2 14.53318 17.00654 20.69297 +OH2 14.60351 17.90661 16.61807 +H1 15.27359 18.40346 16.09779 +H2 14.02152 18.64294 16.88822 +OH2 21.71193 17.57082 21.44474 +H1 20.83733 17.51216 21.86853 +H2 22.29359 17.31461 22.16951 +OH2 16.91625 19.27125 20.32074 +H1 16.11634 19.55341 19.81786 +H2 17.07708 18.36067 20.00125 +OH2 20.22511 19.18141 18.19978 +H1 21.19333 19.23458 18.15798 +H2 19.94556 19.64914 17.37844 +OH2 19.48496 20.18593 15.77985 +H1 18.96590 19.93741 14.99227 +H2 20.21278 20.68812 15.35922 +OH2 23.28535 19.97756 23.50711 +H1 24.18696 19.97540 23.11594 +H2 23.28322 19.13604 23.98885 +OH2 17.93144 16.65337 20.13779 +H1 17.37825 15.86620 20.35587 +H2 18.61722 16.23464 19.60512 +OH2 15.77940 22.48750 15.46251 +H1 16.02820 23.33589 15.89175 +H2 14.86124 22.42487 15.80642 +OH2 22.90086 18.46729 19.22715 +H1 23.77350 18.47633 19.67145 +H2 22.35209 18.24112 20.01640 +OH2 19.39599 16.95070 16.60719 +H1 19.26475 17.71870 17.19131 +H2 20.28243 16.65975 16.90283 +OH2 15.95096 19.73435 15.05441 +H1 16.07477 20.68485 15.24475 +H2 15.42433 19.74961 14.24822 +OH2 17.03196 14.81577 23.43352 +H1 16.99323 14.57289 22.48604 +H2 16.90643 13.94555 23.87326 +OH2 20.25661 23.44232 16.44906 +H1 20.01528 22.92446 17.22559 +H2 20.75688 22.81483 15.90062 +OH2 21.56396 21.63105 14.71100 +H1 21.52134 21.81322 13.74106 +H2 22.50358 21.45467 14.80311 +OH2 15.70922 17.19683 23.58676 +H1 16.16609 16.35319 23.38411 +H2 15.94059 17.28236 24.52100 +OH2 14.24735 16.02790 18.56887 +H1 13.28304 16.09405 18.67009 +H2 14.42992 16.75361 17.93789 +OH2 16.63040 14.36208 20.70070 +H1 15.70180 14.19040 20.42630 +H2 17.01232 13.46486 20.59521 +OH2 15.59122 14.28747 16.77465 +H1 16.04656 14.94528 16.21877 +H2 15.15727 14.84978 17.45025 +OH2 21.23529 14.19324 20.43914 +H1 22.17802 14.12680 20.24250 +H2 21.23469 14.21081 21.42092 +OH2 17.32663 15.92380 15.05475 +H1 17.87542 15.37197 14.46438 +H2 18.00234 16.29678 15.66038 +OH2 21.90561 16.40901 17.71545 +H1 21.68778 15.75713 18.39996 +H2 22.15304 17.19802 18.24378 +POT 12.94335 17.25095 -12.43751 +POT -15.50902 0.38704 9.93880 +POT 22.44434 12.12068 2.65803 +POT 10.41031 -15.98024 16.50640 +POT -10.28069 -7.20883 -8.78056 +POT 15.13781 0.41736 -4.14242 +POT -21.40867 3.54734 20.96344 +POT 20.16012 4.67363 13.65492 +POT -0.79760 -19.23461 12.75602 +POT -16.00535 15.15135 18.23377 +CLA -22.03587 10.60178 22.47810 +CLA 21.34182 13.70987 5.05267 +CLA -5.25869 17.58145 -3.18450 +CLA 15.80104 14.02578 -4.40973 +CLA 18.32144 -13.51849 -3.91076 +CLA 8.05253 17.87256 -12.54875 +CLA 18.99141 -17.71234 7.49100 +CLA 7.00755 -14.93778 13.89648 +CLA -12.69238 -5.59422 -9.17517 diff --git a/examples/charmm/1hvn/restraints/step4.0_minimization.col b/examples/charmm/1hvn/restraints/step4.0_minimization.col new file mode 100644 index 0000000000..3cd4094589 --- /dev/null +++ b/examples/charmm/1hvn/restraints/step4.0_minimization.col @@ -0,0 +1,40 @@ +###Lipid Head### + +Colvarstrajfrequency 100 +Colvarsrestartfrequency 100 + +indexFile colvar.index + +colvar { + name bb_rmsd + rmsd { + atoms { + indexGroup bb_rmsd + } + refPositionsFile restraints/posres.xyz + } +} + +harmonic { + colvars bb_rmsd + centers 0 + forceConstant 1.0 +} + +colvar { + name sc_rmsd + rmsd { + atoms { + indexGroup sc_rmsd + } + refPositionsFile restraints/posres.xyz + } +} + +harmonic { + colvars sc_rmsd + centers 0 + forceConstant 0.1 +} + + diff --git a/examples/charmm/1hvn/restraints/step4.1_equilibration.col b/examples/charmm/1hvn/restraints/step4.1_equilibration.col new file mode 100644 index 0000000000..3cd4094589 --- /dev/null +++ b/examples/charmm/1hvn/restraints/step4.1_equilibration.col @@ -0,0 +1,40 @@ +###Lipid Head### + +Colvarstrajfrequency 100 +Colvarsrestartfrequency 100 + +indexFile colvar.index + +colvar { + name bb_rmsd + rmsd { + atoms { + indexGroup bb_rmsd + } + refPositionsFile restraints/posres.xyz + } +} + +harmonic { + colvars bb_rmsd + centers 0 + forceConstant 1.0 +} + +colvar { + name sc_rmsd + rmsd { + atoms { + indexGroup sc_rmsd + } + refPositionsFile restraints/posres.xyz + } +} + +harmonic { + colvars sc_rmsd + centers 0 + forceConstant 0.1 +} + + diff --git a/examples/charmm/1hvn/step3_input.col b/examples/charmm/1hvn/step3_input.col new file mode 100644 index 0000000000..065142b36d --- /dev/null +++ b/examples/charmm/1hvn/step3_input.col @@ -0,0 +1,40 @@ +###Lipid Head### + +Colvarstrajfrequency 100 +Colvarsrestartfrequency 100 + +indexFile colvar.index + +colvar { + name bb_rmsd + rmsd { + atoms { + indexGroup bb_rmsd + } + refPositionsFile restraints/posres.xyz + } +} + +harmonic { + colvars bb_rmsd + centers 0 + forceConstant $bb +} + +colvar { + name sc_rmsd + rmsd { + atoms { + indexGroup sc_rmsd + } + refPositionsFile restraints/posres.xyz + } +} + +harmonic { + colvars sc_rmsd + centers 0 + forceConstant $sc +} + + diff --git a/examples/charmm/1hvn/step3_input.data b/examples/charmm/1hvn/step3_input.data new file mode 100644 index 0000000000..e78d9f522f --- /dev/null +++ b/examples/charmm/1hvn/step3_input.data @@ -0,0 +1,25648 @@ +CHARMM-GUI lammps input + + 10245 atoms + 6973 bonds + 4057 angles + 1363 dihedrals + 70 impropers + 16 crossterms + + 64 atom types + 97 bond types + 204 angle types + 404 dihedral types + 21 improper types + + -24.0000 24.0000 xlo xhi + -24.0000 24.0000 ylo yhi + -24.0000 24.0000 zlo zhi + +Masses + + 1 1.008 # H + 2 1.008 # HA1 + 3 1.008 # HA2 + 4 1.008 # HA3 + 5 1.008 # HB1 + 6 1.008 # HB2 + 7 1.008 # HC + 8 1.008 # HN1 + 9 1.008 # HN2 + 10 1.008 # HN3 + 11 1.008 # HN5 + 12 1.008 # HN7 + 13 1.008 # HN8 + 14 1.008 # HP + 15 1.008 # HR1 + 16 1.008 # HR3 + 17 1.008 # HS + 18 1.008 # HT + 19 12.011 # C + 20 12.011 # CA + 21 12.011 # CC + 22 12.011 # CN1 + 23 12.011 # CN2 + 24 12.011 # CN3 + 25 12.011 # CN4 + 26 12.011 # CN5 + 27 12.011 # CN5G + 28 12.011 # CN7 + 29 12.011 # CN7B + 30 12.011 # CN8 + 31 12.011 # CN8B + 32 12.011 # CPH1 + 33 12.011 # CPH2 + 34 12.011 # CT1 + 35 12.011 # CT2 + 36 12.011 # CT2A + 37 12.011 # CT3 + 38 14.007 # NC2 + 39 14.007 # NH1 + 40 14.007 # NH2 + 41 14.007 # NH3 + 42 14.007 # NN1 + 43 14.007 # NN2 + 44 14.007 # NN2B + 45 14.007 # NN2G + 46 14.007 # NN3 + 47 14.007 # NN3A + 48 14.007 # NN3G + 49 14.007 # NN4 + 50 14.007 # NR1 + 51 14.007 # NR2 + 52 15.999 # O + 53 15.999 # OC + 54 15.999 # ON1 + 55 15.999 # ON1C + 56 15.999 # ON2 + 57 15.999 # ON3 + 58 15.999 # ON5 + 59 15.999 # ON6 + 60 15.999 # OT + 61 30.974 # P2 + 62 32.060 # S + 63 35.450 # CLA + 64 39.098 # POT + +PairIJ Coeffs + + 1 1 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H H + 1 2 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # H HA1 + 1 3 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # H HA2 + 1 4 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # H HA3 + 1 5 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # H HB1 + 1 6 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # H HB2 + 1 7 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HC + 1 8 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HN1 + 1 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HN2 + 1 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # H HN3 + 1 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HN5 + 1 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # H HN7 + 1 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # H HN8 + 1 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # H HP + 1 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # H HR1 + 1 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # H HR3 + 1 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # H HS + 1 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HT + 1 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # H C + 1 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # H CA + 1 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # H CC + 1 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # H CN1 + 1 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # H CN2 + 1 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # H CN3 + 1 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # H CN4 + 1 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # H CN5 + 1 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # H CN5G + 1 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # H CN7 + 1 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # H CN7B + 1 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CN8 + 1 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CN8B + 1 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # H CPH1 + 1 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # H CPH2 + 1 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # H CT1 + 1 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CT2 + 1 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CT2A + 1 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # H CT3 + 1 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NC2 + 1 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # H NH1 + 1 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NH2 + 1 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NH3 + 1 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN1 + 1 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN2 + 1 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN2B + 1 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN2G + 1 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN3 + 1 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN3A + 1 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN3G + 1 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN4 + 1 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NR1 + 1 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NR2 + 1 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # H O + 1 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H OC + 1 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H ON1 + 1 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H ON1C + 1 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # H ON2 + 1 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H ON3 + 1 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # H ON5 + 1 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # H ON6 + 1 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # H OT + 1 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # H P2 + 1 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # H S + 1 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # H CLA + 1 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # H POT + 2 2 0.04500000000000 2.38760856461611 0.04500000000000 2.38760856461611 # HA1 HA1 + 2 3 0.03911521443122 2.38760856461611 0.03911521443122 2.38760856461611 # HA1 HA2 + 2 4 0.03286335345031 2.38760856461611 0.03286335345031 2.38760856461611 # HA1 HA3 + 2 5 0.03146426544510 2.36979059025330 0.03146426544510 2.36979059025330 # HA1 HB1 + 2 6 0.03549647869860 2.38760856461611 0.03549647869860 2.38760856461611 # HA1 HB2 + 2 7 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HC + 2 8 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HN1 + 2 9 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HN2 + 2 10 0.04549725266431 2.17379287226243 0.04549725266431 2.17379287226243 # HA1 HN3 + 2 11 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HN5 + 2 12 0.03146426544510 2.36979059025330 0.03146426544510 2.36979059025330 # HA1 HN7 + 2 13 0.03549647869860 2.38760856461611 0.03549647869860 2.38760856461611 # HA1 HN8 + 2 14 0.03674234614175 2.40382292128626 0.03674234614175 2.40382292128626 # HA1 HP + 2 15 0.04549725266431 1.99561312863436 0.04549725266431 1.99561312863436 # HA1 HR1 + 2 16 0.01873499399520 2.50164360053807 0.01873499399520 2.50164360053807 # HA1 HR3 + 2 17 0.06708203932499 1.59470870547121 0.06708203932499 1.59470870547121 # HA1 HS + 2 18 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HT + 2 19 0.07035623639735 2.97560171858873 0.07035623639735 2.97560171858873 # HA1 C + 2 20 0.05612486080161 2.96883088833087 0.05612486080161 2.96883088833087 # HA1 CA + 2 21 0.05612486080161 2.97560171858873 0.05612486080161 2.97560171858873 # HA1 CC + 2 22 0.06708203932499 2.88651184677470 0.06708203932499 2.88651184677470 # HA1 CN1 + 2 23 0.06708203932499 2.88651184677470 0.06708203932499 2.88651184677470 # HA1 CN2 + 2 24 0.06363961030679 2.88651184677470 0.06363961030679 2.88651184677470 # HA1 CN3 + 2 25 0.05809475019311 2.88651184677470 0.05809475019311 2.88651184677470 # HA1 CN4 + 2 26 0.05809475019311 2.88651184677470 0.05809475019311 2.88651184677470 # HA1 CN5 + 2 27 0.05809475019311 2.88651184677470 0.05809475019311 2.88651184677470 # HA1 CN5G + 2 28 0.03000000000000 3.22059886607733 0.02121320343560 2.88651184677470 # HA1 CN7 + 2 29 0.03000000000000 3.22059886607733 0.02121320343560 2.88651184677470 # HA1 CN7B + 2 30 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CN8 + 2 31 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CN8B + 2 32 0.04743416490253 2.79742197496067 0.04743416490253 2.79742197496067 # HA1 CPH1 + 2 33 0.04743416490253 2.79742197496067 0.04743416490253 2.79742197496067 # HA1 CPH2 + 2 34 0.03794733192202 2.97560171858873 0.02121320343560 2.88651184677470 # HA1 CT1 + 2 35 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CT2 + 2 36 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CT2A + 2 37 0.05924525297439 3.01123766731435 0.02121320343560 2.88651184677470 # HA1 CT3 + 2 38 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NC2 + 2 39 0.09486832980505 2.84196691086768 0.09486832980505 2.57469729542558 # HA1 NH1 + 2 40 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NH2 + 2 41 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NH3 + 2 42 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN1 + 2 43 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN2 + 2 44 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN2B + 2 45 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN2G + 2 46 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN3 + 2 47 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN3A + 2 48 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN3G + 2 49 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN4 + 2 50 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NR1 + 2 51 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NR2 + 2 52 0.07348469228350 2.70833210314663 0.07348469228350 2.44106248770453 # HA1 O + 2 53 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 OC + 2 54 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 ON1 + 2 55 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 ON1C + 2 56 0.08273149339883 2.77069501341646 0.08273149339883 2.77069501341646 # HA1 ON2 + 2 57 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 ON3 + 2 58 0.08273149339883 2.77069501341646 0.08273149339883 2.77069501341646 # HA1 ON5 + 2 59 0.08273149339883 2.77069501341646 0.08273149339883 2.77069501341646 # HA1 ON6 + 2 60 0.08273149339883 2.76909139572380 0.08273149339883 2.76909139572380 # HA1 OT + 2 61 0.16224980739588 3.10923652630978 0.16224980739588 3.10923652630978 # HA1 P2 + 2 62 0.14230249470758 2.97560171858873 0.14230249470758 2.97560171858873 # HA1 S + 2 63 0.08215838362577 3.21614437248662 0.08215838362577 3.21614437248662 # HA1 CLA + 2 64 0.06256996084384 2.76512689642808 0.06256996084384 2.76512689642808 # HA1 POT + 3 3 0.03400000000000 2.38760856461611 0.03400000000000 2.38760856461611 # HA2 HA2 + 3 4 0.02856571371417 2.38760856461611 0.02856571371417 2.38760856461611 # HA2 HA3 + 3 5 0.02734958866235 2.36979059025330 0.02734958866235 2.36979059025330 # HA2 HB1 + 3 6 0.03085449724108 2.38760856461611 0.03085449724108 2.38760856461611 # HA2 HB2 + 3 7 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HC + 3 8 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HN1 + 3 9 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HN2 + 3 10 0.03954743986657 2.17379287226243 0.03954743986657 2.17379287226243 # HA2 HN3 + 3 11 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HN5 + 3 12 0.02734958866235 2.36979059025330 0.02734958866235 2.36979059025330 # HA2 HN7 + 3 13 0.03085449724108 2.38760856461611 0.03085449724108 2.38760856461611 # HA2 HN8 + 3 14 0.03193743884534 2.40382292128626 0.03193743884534 2.40382292128626 # HA2 HP + 3 15 0.03954743986657 1.99561312863436 0.03954743986657 1.99561312863436 # HA2 HR1 + 3 16 0.01628496238866 2.50164360053807 0.01628496238866 2.50164360053807 # HA2 HR3 + 3 17 0.05830951894845 1.59470870547121 0.05830951894845 1.59470870547121 # HA2 HS + 3 18 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HT + 3 19 0.06115553940568 2.97560171858873 0.06115553940568 2.97560171858873 # HA2 C + 3 20 0.04878524367060 2.96883088833087 0.04878524367060 2.96883088833087 # HA2 CA + 3 21 0.04878524367060 2.97560171858873 0.04878524367060 2.97560171858873 # HA2 CC + 3 22 0.05830951894845 2.88651184677470 0.05830951894845 2.88651184677470 # HA2 CN1 + 3 23 0.05830951894845 2.88651184677470 0.05830951894845 2.88651184677470 # HA2 CN2 + 3 24 0.05531726674376 2.88651184677470 0.05531726674376 2.88651184677470 # HA2 CN3 + 3 25 0.05049752469181 2.88651184677470 0.05049752469181 2.88651184677470 # HA2 CN4 + 3 26 0.05049752469181 2.88651184677470 0.05049752469181 2.88651184677470 # HA2 CN5 + 3 27 0.05049752469181 2.88651184677470 0.05049752469181 2.88651184677470 # HA2 CN5G + 3 28 0.02607680962081 3.22059886607733 0.01843908891459 2.88651184677470 # HA2 CN7 + 3 29 0.02607680962081 3.22059886607733 0.01843908891459 2.88651184677470 # HA2 CN7B + 3 30 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CN8 + 3 31 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CN8B + 3 32 0.04123105625618 2.79742197496067 0.04123105625618 2.79742197496067 # HA2 CPH1 + 3 33 0.04123105625618 2.79742197496067 0.04123105625618 2.79742197496067 # HA2 CPH2 + 3 34 0.03298484500494 2.97560171858873 0.01843908891459 2.88651184677470 # HA2 CT1 + 3 35 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CT2 + 3 36 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CT2A + 3 37 0.05149757275833 3.01123766731435 0.01843908891459 2.88651184677470 # HA2 CT3 + 3 38 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NC2 + 3 39 0.08246211251235 2.84196691086768 0.08246211251235 2.57469729542558 # HA2 NH1 + 3 40 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NH2 + 3 41 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NH3 + 3 42 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN1 + 3 43 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN2 + 3 44 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN2B + 3 45 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN2G + 3 46 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN3 + 3 47 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN3A + 3 48 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN3G + 3 49 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN4 + 3 50 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NR1 + 3 51 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NR2 + 3 52 0.06387487769069 2.70833210314663 0.06387487769069 2.44106248770453 # HA2 O + 3 53 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 OC + 3 54 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 ON1 + 3 55 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 ON1C + 3 56 0.07191244676688 2.77069501341646 0.07191244676688 2.77069501341646 # HA2 ON2 + 3 57 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 ON3 + 3 58 0.07191244676688 2.77069501341646 0.07191244676688 2.77069501341646 # HA2 ON5 + 3 59 0.07191244676688 2.77069501341646 0.07191244676688 2.77069501341646 # HA2 ON6 + 3 60 0.07191244676688 2.76909139572380 0.07191244676688 2.76909139572380 # HA2 OT + 3 61 0.14103191128252 3.10923652630978 0.14103191128252 3.10923652630978 # HA2 P2 + 3 62 0.12369316876853 2.97560171858873 0.12369316876853 2.97560171858873 # HA2 S + 3 63 0.07141428428543 3.21614437248662 0.07141428428543 3.21614437248662 # HA2 CLA + 3 64 0.05438749856355 2.76512689642808 0.05438749856355 2.76512689642808 # HA2 POT + 4 4 0.02400000000000 2.38760856461611 0.02400000000000 2.38760856461611 # HA3 HA3 + 4 5 0.02297825058615 2.36979059025330 0.02297825058615 2.36979059025330 # HA3 HB1 + 4 6 0.02592296279363 2.38760856461611 0.02592296279363 2.38760856461611 # HA3 HB2 + 4 7 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HC + 4 8 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HN1 + 4 9 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HN2 + 4 10 0.03322649545167 2.17379287226243 0.03322649545167 2.17379287226243 # HA3 HN3 + 4 11 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HN5 + 4 12 0.02297825058615 2.36979059025330 0.02297825058615 2.36979059025330 # HA3 HN7 + 4 13 0.02592296279363 2.38760856461611 0.02592296279363 2.38760856461611 # HA3 HN8 + 4 14 0.02683281573000 2.40382292128626 0.02683281573000 2.40382292128626 # HA3 HP + 4 15 0.03322649545167 1.99561312863436 0.03322649545167 1.99561312863436 # HA3 HR1 + 4 16 0.01368210510119 2.50164360053807 0.01368210510119 2.50164360053807 # HA3 HR3 + 4 17 0.04898979485566 1.59470870547121 0.04898979485566 1.59470870547121 # HA3 HS + 4 18 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HT + 4 19 0.05138093031466 2.97560171858873 0.05138093031466 2.97560171858873 # HA3 C + 4 20 0.04098780306384 2.96883088833087 0.04098780306384 2.96883088833087 # HA3 CA + 4 21 0.04098780306384 2.97560171858873 0.04098780306384 2.97560171858873 # HA3 CC + 4 22 0.04898979485566 2.88651184677470 0.04898979485566 2.88651184677470 # HA3 CN1 + 4 23 0.04898979485566 2.88651184677470 0.04898979485566 2.88651184677470 # HA3 CN2 + 4 24 0.04647580015449 2.88651184677470 0.04647580015449 2.88651184677470 # HA3 CN3 + 4 25 0.04242640687119 2.88651184677470 0.04242640687119 2.88651184677470 # HA3 CN4 + 4 26 0.04242640687119 2.88651184677470 0.04242640687119 2.88651184677470 # HA3 CN5 + 4 27 0.04242640687119 2.88651184677470 0.04242640687119 2.88651184677470 # HA3 CN5G + 4 28 0.02190890230021 3.22059886607733 0.01549193338483 2.88651184677470 # HA3 CN7 + 4 29 0.02190890230021 3.22059886607733 0.01549193338483 2.88651184677470 # HA3 CN7B + 4 30 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CN8 + 4 31 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CN8B + 4 32 0.03464101615138 2.79742197496067 0.03464101615138 2.79742197496067 # HA3 CPH1 + 4 33 0.03464101615138 2.79742197496067 0.03464101615138 2.79742197496067 # HA3 CPH2 + 4 34 0.02771281292110 2.97560171858873 0.01549193338483 2.88651184677470 # HA3 CT1 + 4 35 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CT2 + 4 36 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CT2A + 4 37 0.04326661530557 3.01123766731435 0.01549193338483 2.88651184677470 # HA3 CT3 + 4 38 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NC2 + 4 39 0.06928203230276 2.84196691086768 0.06928203230276 2.57469729542558 # HA3 NH1 + 4 40 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NH2 + 4 41 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NH3 + 4 42 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN1 + 4 43 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN2 + 4 44 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN2B + 4 45 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN2G + 4 46 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN3 + 4 47 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN3A + 4 48 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN3G + 4 49 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN4 + 4 50 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NR1 + 4 51 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NR2 + 4 52 0.05366563145999 2.70833210314663 0.05366563145999 2.44106248770453 # HA3 O + 4 53 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 OC + 4 54 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 ON1 + 4 55 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 ON1C + 4 56 0.06041854020084 2.77069501341646 0.06041854020084 2.77069501341646 # HA3 ON2 + 4 57 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 ON3 + 4 58 0.06041854020084 2.77069501341646 0.06041854020084 2.77069501341646 # HA3 ON5 + 4 59 0.06041854020084 2.77069501341646 0.06041854020084 2.77069501341646 # HA3 ON6 + 4 60 0.06041854020084 2.76909139572380 0.06041854020084 2.76909139572380 # HA3 OT + 4 61 0.11849050594879 3.10923652630978 0.11849050594879 3.10923652630978 # HA3 P2 + 4 62 0.10392304845413 2.97560171858873 0.10392304845413 2.97560171858873 # HA3 S + 4 63 0.06000000000000 3.21614437248662 0.06000000000000 3.21614437248662 # HA3 CLA + 4 64 0.04569463863518 2.76512689642808 0.04569463863518 2.76512689642808 # HA3 POT + 5 5 0.02200000000000 2.35197261589050 0.02200000000000 2.35197261589050 # HB1 HB1 + 5 6 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HB1 HB2 + 5 7 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HC + 5 8 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HN1 + 5 9 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HN2 + 5 10 0.03181194744117 2.15597489789962 0.03181194744117 2.15597489789962 # HB1 HN3 + 5 11 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HN5 + 5 12 0.02200000000000 2.35197261589050 0.02200000000000 2.35197261589050 # HB1 HN7 + 5 13 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HB1 HN8 + 5 14 0.02569046515733 2.38600494692346 0.02569046515733 2.38600494692346 # HB1 HP + 5 15 0.03181194744117 1.97779515427155 0.03181194744117 1.97779515427155 # HB1 HR1 + 5 16 0.01309961831505 2.48382562617527 0.01309961831505 2.48382562617527 # HB1 HR3 + 5 17 0.04690415759823 1.57689073110840 0.04690415759823 1.57689073110840 # HB1 HS + 5 18 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HT + 5 19 0.04919349550500 2.95778374422593 0.04919349550500 2.95778374422593 # HB1 C + 5 20 0.03924283374070 2.95101291396806 0.03924283374070 2.95101291396806 # HB1 CA + 5 21 0.03924283374070 2.95778374422593 0.03924283374070 2.95778374422593 # HB1 CC + 5 22 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HB1 CN1 + 5 23 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HB1 CN2 + 5 24 0.04449719092257 2.86869387241189 0.04449719092257 2.86869387241189 # HB1 CN3 + 5 25 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HB1 CN4 + 5 26 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HB1 CN5 + 5 27 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HB1 CN5G + 5 28 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HB1 CN7 + 5 29 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HB1 CN7B + 5 30 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CN8 + 5 31 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CN8B + 5 32 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HB1 CPH1 + 5 33 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HB1 CPH2 + 5 34 0.02653299832284 2.95778374422593 0.01483239697419 2.86869387241189 # HB1 CT1 + 5 35 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CT2 + 5 36 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CT2A + 5 37 0.04142463035442 2.99341969295154 0.01483239697419 2.86869387241189 # HB1 CT3 + 5 38 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NC2 + 5 39 0.06633249580711 2.82414893650488 0.06633249580711 2.55687932106277 # HB1 NH1 + 5 40 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NH2 + 5 41 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NH3 + 5 42 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN1 + 5 43 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN2 + 5 44 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN2B + 5 45 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN2G + 5 46 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN3 + 5 47 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN3A + 5 48 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN3G + 5 49 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN4 + 5 50 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NR1 + 5 51 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NR2 + 5 52 0.05138093031466 2.69051412878382 0.05138093031466 2.42324451334172 # HB1 O + 5 53 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 OC + 5 54 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 ON1 + 5 55 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 ON1C + 5 56 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HB1 ON2 + 5 57 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 ON3 + 5 58 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HB1 ON5 + 5 59 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HB1 ON6 + 5 60 0.05784634819935 2.75127342136100 0.05784634819935 2.75127342136100 # HB1 OT + 5 61 0.11344602240713 3.09141855194698 0.11344602240713 3.09141855194698 # HB1 P2 + 5 62 0.09949874371066 2.95778374422593 0.09949874371066 2.95778374422593 # HB1 S + 5 63 0.05744562646538 3.19832639812382 0.05744562646538 3.19832639812382 # HB1 CLA + 5 64 0.04374928570845 2.74730892206527 0.04374928570845 2.74730892206527 # HB1 POT + 6 6 0.02800000000000 2.38760856461611 0.02800000000000 2.38760856461611 # HB2 HB2 + 6 7 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HC + 6 8 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HN1 + 6 9 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HN2 + 6 10 0.03588871688985 2.17379287226243 0.03588871688985 2.17379287226243 # HB2 HN3 + 6 11 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HN5 + 6 12 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HB2 HN7 + 6 13 0.02800000000000 2.38760856461611 0.02800000000000 2.38760856461611 # HB2 HN8 + 6 14 0.02898275349238 2.40382292128626 0.02898275349238 2.40382292128626 # HB2 HP + 6 15 0.03588871688985 1.99561312863436 0.03588871688985 1.99561312863436 # HB2 HR1 + 6 16 0.01477836256153 2.50164360053807 0.01477836256153 2.50164360053807 # HB2 HR3 + 6 17 0.05291502622129 1.59470870547121 0.05291502622129 1.59470870547121 # HB2 HS + 6 18 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HT + 6 19 0.05549774770205 2.97560171858873 0.05549774770205 2.97560171858873 # HB2 C + 6 20 0.04427188724236 2.96883088833087 0.04427188724236 2.96883088833087 # HB2 CA + 6 21 0.04427188724236 2.97560171858873 0.04427188724236 2.97560171858873 # HB2 CC + 6 22 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HB2 CN1 + 6 23 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HB2 CN2 + 6 24 0.05019960159204 2.88651184677470 0.05019960159204 2.88651184677470 # HB2 CN3 + 6 25 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HB2 CN4 + 6 26 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HB2 CN5 + 6 27 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HB2 CN5G + 6 28 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HB2 CN7 + 6 29 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HB2 CN7B + 6 30 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CN8 + 6 31 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CN8B + 6 32 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HB2 CPH1 + 6 33 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HB2 CPH2 + 6 34 0.02993325909419 2.97560171858873 0.01673320053068 2.88651184677470 # HB2 CT1 + 6 35 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CT2 + 6 36 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CT2A + 6 37 0.04673328578219 3.01123766731435 0.01673320053068 2.88651184677470 # HB2 CT3 + 6 38 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NC2 + 6 39 0.07483314773548 2.84196691086768 0.07483314773548 2.57469729542558 # HB2 NH1 + 6 40 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NH2 + 6 41 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NH3 + 6 42 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN1 + 6 43 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN2 + 6 44 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN2B + 6 45 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN2G + 6 46 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN3 + 6 47 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN3A + 6 48 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN3G + 6 49 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN4 + 6 50 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NR1 + 6 51 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NR2 + 6 52 0.05796550698476 2.70833210314663 0.05796550698476 2.44106248770453 # HB2 O + 6 53 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 OC + 6 54 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 ON1 + 6 55 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 ON1C + 6 56 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HB2 ON2 + 6 57 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 ON3 + 6 58 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HB2 ON5 + 6 59 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HB2 ON6 + 6 60 0.06525948206966 2.76909139572380 0.06525948206966 2.76909139572380 # HB2 OT + 6 61 0.12798437404621 3.10923652630978 0.12798437404621 3.10923652630978 # HB2 P2 + 6 62 0.11224972160322 2.97560171858873 0.11224972160322 2.97560171858873 # HB2 S + 6 63 0.06480740698408 3.21614437248662 0.06480740698408 3.21614437248662 # HB2 CLA + 6 64 0.04935585071701 2.76512689642808 0.04935585071701 2.76512689642808 # HB2 POT + 7 7 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HC + 7 8 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HN1 + 7 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HN2 + 7 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HC HN3 + 7 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HN5 + 7 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HC HN7 + 7 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HC HN8 + 7 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HC HP + 7 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HC HR1 + 7 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HC HR3 + 7 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HC HS + 7 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HT + 7 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HC C + 7 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HC CA + 7 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HC CC + 7 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HC CN1 + 7 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HC CN2 + 7 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HC CN3 + 7 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HC CN4 + 7 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HC CN5 + 7 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HC CN5G + 7 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HC CN7 + 7 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HC CN7B + 7 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CN8 + 7 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CN8B + 7 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HC CPH1 + 7 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HC CPH2 + 7 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HC CT1 + 7 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CT2 + 7 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CT2A + 7 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HC CT3 + 7 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NC2 + 7 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HC NH1 + 7 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NH2 + 7 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NH3 + 7 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN1 + 7 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN2 + 7 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN2B + 7 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN2G + 7 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN3 + 7 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN3A + 7 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN3G + 7 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN4 + 7 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NR1 + 7 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NR2 + 7 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HC O + 7 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC OC + 7 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC ON1 + 7 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC ON1C + 7 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HC ON2 + 7 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC ON3 + 7 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HC ON5 + 7 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HC ON6 + 7 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HC OT + 7 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HC P2 + 7 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HC S + 7 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HC CLA + 7 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HC POT + 8 8 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HN1 + 8 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HN2 + 8 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN1 HN3 + 8 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HN5 + 8 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN1 HN7 + 8 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN1 HN8 + 8 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HN1 HP + 8 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HN1 HR1 + 8 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HN1 HR3 + 8 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HN1 HS + 8 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HT + 8 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HN1 C + 8 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HN1 CA + 8 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HN1 CC + 8 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN1 CN1 + 8 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN1 CN2 + 8 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HN1 CN3 + 8 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN1 CN4 + 8 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN1 CN5 + 8 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN1 CN5G + 8 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN1 CN7 + 8 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN1 CN7B + 8 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CN8 + 8 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CN8B + 8 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN1 CPH1 + 8 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN1 CPH2 + 8 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HN1 CT1 + 8 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CT2 + 8 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CT2A + 8 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HN1 CT3 + 8 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NC2 + 8 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HN1 NH1 + 8 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NH2 + 8 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NH3 + 8 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN1 + 8 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN2 + 8 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN2B + 8 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN2G + 8 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN3 + 8 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN3A + 8 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN3G + 8 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN4 + 8 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NR1 + 8 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NR2 + 8 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HN1 O + 8 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 OC + 8 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 ON1 + 8 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 ON1C + 8 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN1 ON2 + 8 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 ON3 + 8 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN1 ON5 + 8 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN1 ON6 + 8 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HN1 OT + 8 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HN1 P2 + 8 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HN1 S + 8 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HN1 CLA + 8 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HN1 POT + 9 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN2 HN2 + 9 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN2 HN3 + 9 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN2 HN5 + 9 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN2 HN7 + 9 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN2 HN8 + 9 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HN2 HP + 9 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HN2 HR1 + 9 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HN2 HR3 + 9 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HN2 HS + 9 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN2 HT + 9 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HN2 C + 9 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HN2 CA + 9 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HN2 CC + 9 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN2 CN1 + 9 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN2 CN2 + 9 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HN2 CN3 + 9 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN2 CN4 + 9 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN2 CN5 + 9 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN2 CN5G + 9 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN2 CN7 + 9 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN2 CN7B + 9 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CN8 + 9 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CN8B + 9 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN2 CPH1 + 9 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN2 CPH2 + 9 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HN2 CT1 + 9 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CT2 + 9 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CT2A + 9 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HN2 CT3 + 9 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NC2 + 9 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HN2 NH1 + 9 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NH2 + 9 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NH3 + 9 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN1 + 9 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN2 + 9 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN2B + 9 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN2G + 9 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN3 + 9 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN3A + 9 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN3G + 9 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN4 + 9 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NR1 + 9 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NR2 + 9 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HN2 O + 9 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 OC + 9 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 ON1 + 9 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 ON1C + 9 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN2 ON2 + 9 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 ON3 + 9 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN2 ON5 + 9 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN2 ON6 + 9 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HN2 OT + 9 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HN2 P2 + 9 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HN2 S + 9 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HN2 CLA + 9 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HN2 POT + 10 10 0.04600000000000 1.95997717990875 0.04600000000000 1.95997717990875 # HN3 HN3 + 10 11 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN3 HN5 + 10 12 0.03181194744117 2.15597489789962 0.03181194744117 2.15597489789962 # HN3 HN7 + 10 13 0.03588871688985 2.17379287226243 0.03588871688985 2.17379287226243 # HN3 HN8 + 10 14 0.03714835124201 2.19000722893258 0.03714835124201 2.19000722893258 # HN3 HP + 10 15 0.04600000000000 1.78179743628068 0.04600000000000 1.78179743628068 # HN3 HR1 + 10 16 0.01894201678808 2.28782790818439 0.01894201678808 2.28782790818439 # HN3 HR3 + 10 17 0.06782329983125 1.38089301311753 0.06782329983125 1.38089301311753 # HN3 HS + 10 18 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN3 HT + 10 19 0.07113367697511 2.76178602623505 0.07113367697511 2.76178602623505 # HN3 C + 10 20 0.05674504383644 2.75501519597719 0.05674504383644 2.75501519597719 # HN3 CA + 10 21 0.05674504383644 2.76178602623505 0.05674504383644 2.76178602623505 # HN3 CC + 10 22 0.06782329983125 2.67269615442102 0.06782329983125 2.67269615442102 # HN3 CN1 + 10 23 0.06782329983125 2.67269615442102 0.06782329983125 2.67269615442102 # HN3 CN2 + 10 24 0.06434283176858 2.67269615442102 0.06434283176858 2.67269615442102 # HN3 CN3 + 10 25 0.05873670062235 2.67269615442102 0.05873670062235 2.67269615442102 # HN3 CN4 + 10 26 0.05873670062235 2.67269615442102 0.05873670062235 2.67269615442102 # HN3 CN5 + 10 27 0.05873670062235 2.67269615442102 0.05873670062235 2.67269615442102 # HN3 CN5G + 10 28 0.03033150177621 3.00678317372365 0.02144761058953 2.67269615442102 # HN3 CN7 + 10 29 0.03033150177621 3.00678317372365 0.02144761058953 2.67269615442102 # HN3 CN7B + 10 30 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CN8 + 10 31 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CN8B + 10 32 0.04795831523313 2.58360628260698 0.04795831523313 2.58360628260698 # HN3 CPH1 + 10 33 0.04795831523313 2.58360628260698 0.04795831523313 2.58360628260698 # HN3 CPH2 + 10 34 0.03836665218650 2.76178602623505 0.02144761058953 2.67269615442102 # HN3 CT1 + 10 35 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CT2 + 10 36 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CT2A + 10 37 0.05989991652749 2.79742197496067 0.02144761058953 2.67269615442102 # HN3 CT3 + 10 38 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NC2 + 10 39 0.09591663046625 2.62815121851400 0.09591663046625 2.36088160307190 # HN3 NH1 + 10 40 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NH2 + 10 41 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NH3 + 10 42 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN1 + 10 43 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN2 + 10 44 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN2B + 10 45 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN2G + 10 46 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN3 + 10 47 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN3A + 10 48 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN3G + 10 49 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN4 + 10 50 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NR1 + 10 51 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NR2 + 10 52 0.07429670248403 2.49451641079295 0.07429670248403 2.22724679535085 # HN3 O + 10 53 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 OC + 10 54 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 ON1 + 10 55 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 ON1C + 10 56 0.08364568129916 2.55687932106277 0.08364568129916 2.55687932106277 # HN3 ON2 + 10 57 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 ON3 + 10 58 0.08364568129916 2.55687932106277 0.08364568129916 2.55687932106277 # HN3 ON5 + 10 59 0.08364568129916 2.55687932106277 0.08364568129916 2.55687932106277 # HN3 ON6 + 10 60 0.08364568129916 2.55527570337012 0.08364568129916 2.55527570337012 # HN3 OT + 10 61 0.16404267737391 2.89542083395610 0.16404267737391 2.89542083395610 # HN3 P2 + 10 62 0.14387494569938 2.76178602623505 0.14387494569938 2.76178602623505 # HN3 S + 10 63 0.08306623862918 3.00232868013294 0.08306623862918 3.00232868013294 # HN3 CLA + 10 64 0.06326136261574 2.55131120407440 0.06326136261574 2.55131120407440 # HN3 POT + 11 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN5 HN5 + 11 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN5 HN7 + 11 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN5 HN8 + 11 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HN5 HP + 11 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HN5 HR1 + 11 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HN5 HR3 + 11 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HN5 HS + 11 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN5 HT + 11 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HN5 C + 11 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HN5 CA + 11 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HN5 CC + 11 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN5 CN1 + 11 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN5 CN2 + 11 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HN5 CN3 + 11 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN5 CN4 + 11 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN5 CN5 + 11 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN5 CN5G + 11 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN5 CN7 + 11 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN5 CN7B + 11 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CN8 + 11 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CN8B + 11 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN5 CPH1 + 11 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN5 CPH2 + 11 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HN5 CT1 + 11 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CT2 + 11 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CT2A + 11 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HN5 CT3 + 11 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NC2 + 11 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HN5 NH1 + 11 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NH2 + 11 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NH3 + 11 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN1 + 11 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN2 + 11 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN2B + 11 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN2G + 11 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN3 + 11 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN3A + 11 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN3G + 11 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN4 + 11 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NR1 + 11 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NR2 + 11 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HN5 O + 11 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 OC + 11 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 ON1 + 11 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 ON1C + 11 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN5 ON2 + 11 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 ON3 + 11 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN5 ON5 + 11 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN5 ON6 + 11 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HN5 OT + 11 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HN5 P2 + 11 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HN5 S + 11 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HN5 CLA + 11 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HN5 POT + 12 12 0.02200000000000 2.35197261589050 0.02200000000000 2.35197261589050 # HN7 HN7 + 12 13 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HN7 HN8 + 12 14 0.02569046515733 2.38600494692346 0.02569046515733 2.38600494692346 # HN7 HP + 12 15 0.03181194744117 1.97779515427155 0.03181194744117 1.97779515427155 # HN7 HR1 + 12 16 0.01309961831505 2.48382562617527 0.01309961831505 2.48382562617527 # HN7 HR3 + 12 17 0.04690415759823 1.57689073110840 0.04690415759823 1.57689073110840 # HN7 HS + 12 18 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN7 HT + 12 19 0.04919349550500 2.95778374422593 0.04919349550500 2.95778374422593 # HN7 C + 12 20 0.03924283374070 2.95101291396806 0.03924283374070 2.95101291396806 # HN7 CA + 12 21 0.03924283374070 2.95778374422593 0.03924283374070 2.95778374422593 # HN7 CC + 12 22 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HN7 CN1 + 12 23 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HN7 CN2 + 12 24 0.04449719092257 2.86869387241189 0.04449719092257 2.86869387241189 # HN7 CN3 + 12 25 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HN7 CN4 + 12 26 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HN7 CN5 + 12 27 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HN7 CN5G + 12 28 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HN7 CN7 + 12 29 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HN7 CN7B + 12 30 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CN8 + 12 31 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CN8B + 12 32 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HN7 CPH1 + 12 33 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HN7 CPH2 + 12 34 0.02653299832284 2.95778374422593 0.01483239697419 2.86869387241189 # HN7 CT1 + 12 35 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CT2 + 12 36 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CT2A + 12 37 0.04142463035442 2.99341969295154 0.01483239697419 2.86869387241189 # HN7 CT3 + 12 38 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NC2 + 12 39 0.06633249580711 2.82414893650488 0.06633249580711 2.55687932106277 # HN7 NH1 + 12 40 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NH2 + 12 41 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NH3 + 12 42 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN1 + 12 43 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN2 + 12 44 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN2B + 12 45 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN2G + 12 46 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN3 + 12 47 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN3A + 12 48 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN3G + 12 49 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN4 + 12 50 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NR1 + 12 51 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NR2 + 12 52 0.05138093031466 2.69051412878382 0.05138093031466 2.42324451334172 # HN7 O + 12 53 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 OC + 12 54 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 ON1 + 12 55 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 ON1C + 12 56 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HN7 ON2 + 12 57 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 ON3 + 12 58 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HN7 ON5 + 12 59 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HN7 ON6 + 12 60 0.05784634819935 2.75127342136100 0.05784634819935 2.75127342136100 # HN7 OT + 12 61 0.11344602240713 3.09141855194698 0.11344602240713 3.09141855194698 # HN7 P2 + 12 62 0.09949874371066 2.95778374422593 0.09949874371066 2.95778374422593 # HN7 S + 12 63 0.05744562646538 3.19832639812382 0.05744562646538 3.19832639812382 # HN7 CLA + 12 64 0.04374928570845 2.74730892206527 0.04374928570845 2.74730892206527 # HN7 POT + 13 13 0.02800000000000 2.38760856461611 0.02800000000000 2.38760856461611 # HN8 HN8 + 13 14 0.02898275349238 2.40382292128626 0.02898275349238 2.40382292128626 # HN8 HP + 13 15 0.03588871688985 1.99561312863436 0.03588871688985 1.99561312863436 # HN8 HR1 + 13 16 0.01477836256153 2.50164360053807 0.01477836256153 2.50164360053807 # HN8 HR3 + 13 17 0.05291502622129 1.59470870547121 0.05291502622129 1.59470870547121 # HN8 HS + 13 18 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN8 HT + 13 19 0.05549774770205 2.97560171858873 0.05549774770205 2.97560171858873 # HN8 C + 13 20 0.04427188724236 2.96883088833087 0.04427188724236 2.96883088833087 # HN8 CA + 13 21 0.04427188724236 2.97560171858873 0.04427188724236 2.97560171858873 # HN8 CC + 13 22 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HN8 CN1 + 13 23 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HN8 CN2 + 13 24 0.05019960159204 2.88651184677470 0.05019960159204 2.88651184677470 # HN8 CN3 + 13 25 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HN8 CN4 + 13 26 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HN8 CN5 + 13 27 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HN8 CN5G + 13 28 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HN8 CN7 + 13 29 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HN8 CN7B + 13 30 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CN8 + 13 31 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CN8B + 13 32 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HN8 CPH1 + 13 33 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HN8 CPH2 + 13 34 0.02993325909419 2.97560171858873 0.01673320053068 2.88651184677470 # HN8 CT1 + 13 35 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CT2 + 13 36 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CT2A + 13 37 0.04673328578219 3.01123766731435 0.01673320053068 2.88651184677470 # HN8 CT3 + 13 38 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NC2 + 13 39 0.07483314773548 2.84196691086768 0.07483314773548 2.57469729542558 # HN8 NH1 + 13 40 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NH2 + 13 41 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NH3 + 13 42 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN1 + 13 43 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN2 + 13 44 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN2B + 13 45 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN2G + 13 46 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN3 + 13 47 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN3A + 13 48 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN3G + 13 49 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN4 + 13 50 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NR1 + 13 51 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NR2 + 13 52 0.05796550698476 2.70833210314663 0.05796550698476 2.44106248770453 # HN8 O + 13 53 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 OC + 13 54 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 ON1 + 13 55 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 ON1C + 13 56 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HN8 ON2 + 13 57 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 ON3 + 13 58 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HN8 ON5 + 13 59 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HN8 ON6 + 13 60 0.06525948206966 2.76909139572380 0.06525948206966 2.76909139572380 # HN8 OT + 13 61 0.12798437404621 3.10923652630978 0.12798437404621 3.10923652630978 # HN8 P2 + 13 62 0.11224972160322 2.97560171858873 0.11224972160322 2.97560171858873 # HN8 S + 13 63 0.06480740698408 3.21614437248662 0.06480740698408 3.21614437248662 # HN8 CLA + 13 64 0.04935585071701 2.76512689642808 0.04935585071701 2.76512689642808 # HN8 POT + 14 14 0.03000000000000 2.42003727795642 0.03000000000000 2.42003727795642 # HP HP + 14 15 0.03714835124201 2.01182748530451 0.03714835124201 2.01182748530451 # HP HR1 + 14 16 0.01529705854078 2.51785795720823 0.01529705854078 2.51785795720823 # HP HR3 + 14 17 0.05477225575052 1.61092306214136 0.05477225575052 1.61092306214136 # HP HS + 14 18 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HP HT + 14 19 0.05744562646538 2.99181607525889 0.05744562646538 2.99181607525889 # HP C + 14 20 0.04582575694956 2.98504524500102 0.04582575694956 2.98504524500102 # HP CA + 14 21 0.04582575694956 2.99181607525889 0.04582575694956 2.99181607525889 # HP CC + 14 22 0.05477225575052 2.90272620344485 0.05477225575052 2.90272620344485 # HP CN1 + 14 23 0.05477225575052 2.90272620344485 0.05477225575052 2.90272620344485 # HP CN2 + 14 24 0.05196152422707 2.90272620344485 0.05196152422707 2.90272620344485 # HP CN3 + 14 25 0.04743416490253 2.90272620344485 0.04743416490253 2.90272620344485 # HP CN4 + 14 26 0.04743416490253 2.90272620344485 0.04743416490253 2.90272620344485 # HP CN5 + 14 27 0.04743416490253 2.90272620344485 0.04743416490253 2.90272620344485 # HP CN5G + 14 28 0.02449489742783 3.23681322274748 0.01732050807569 2.90272620344485 # HP CN7 + 14 29 0.02449489742783 3.23681322274748 0.01732050807569 2.90272620344485 # HP CN7B + 14 30 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CN8 + 14 31 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CN8B + 14 32 0.03872983346207 2.81363633163082 0.03872983346207 2.81363633163082 # HP CPH1 + 14 33 0.03872983346207 2.81363633163082 0.03872983346207 2.81363633163082 # HP CPH2 + 14 34 0.03098386676966 2.99181607525889 0.01732050807569 2.90272620344485 # HP CT1 + 14 35 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CT2 + 14 36 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CT2A + 14 37 0.04837354648979 3.02745202398450 0.01732050807569 2.90272620344485 # HP CT3 + 14 38 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NC2 + 14 39 0.07745966692415 2.85818126753784 0.07745966692415 2.59091165209573 # HP NH1 + 14 40 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NH2 + 14 41 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NH3 + 14 42 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN1 + 14 43 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN2 + 14 44 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN2B + 14 45 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN2G + 14 46 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN3 + 14 47 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN3A + 14 48 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN3G + 14 49 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN4 + 14 50 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NR1 + 14 51 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NR2 + 14 52 0.06000000000000 2.72454645981679 0.06000000000000 2.45727684437468 # HP O + 14 53 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP OC + 14 54 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP ON1 + 14 55 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP ON1C + 14 56 0.06754998149519 2.78690937008661 0.06754998149519 2.78690937008661 # HP ON2 + 14 57 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP ON3 + 14 58 0.06754998149519 2.78690937008661 0.06754998149519 2.78690937008661 # HP ON5 + 14 59 0.06754998149519 2.78690937008661 0.06754998149519 2.78690937008661 # HP ON6 + 14 60 0.06754998149519 2.78530575239396 0.06754998149519 2.78530575239396 # HP OT + 14 61 0.13247641299492 3.12545088297994 0.13247641299492 3.12545088297994 # HP P2 + 14 62 0.11618950038622 2.99181607525889 0.11618950038622 2.99181607525889 # HP S + 14 63 0.06708203932499 3.23235872915678 0.06708203932499 3.23235872915678 # HP CLA + 14 64 0.05108815909778 2.78134125309823 0.05108815909778 2.78134125309823 # HP POT + 15 15 0.04600000000000 1.60361769265261 0.04600000000000 1.60361769265261 # HR1 HR1 + 15 16 0.01894201678808 2.10964816455632 0.01894201678808 2.10964816455632 # HR1 HR3 + 15 17 0.06782329983125 1.20271326948946 0.06782329983125 1.20271326948946 # HR1 HS + 15 18 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HR1 HT + 15 19 0.07113367697511 2.58360628260698 0.07113367697511 2.58360628260698 # HR1 C + 15 20 0.05674504383644 2.57683545234912 0.05674504383644 2.57683545234912 # HR1 CA + 15 21 0.05674504383644 2.58360628260698 0.05674504383644 2.58360628260698 # HR1 CC + 15 22 0.06782329983125 2.49451641079295 0.06782329983125 2.49451641079295 # HR1 CN1 + 15 23 0.06782329983125 2.49451641079295 0.06782329983125 2.49451641079295 # HR1 CN2 + 15 24 0.06434283176858 2.49451641079295 0.06434283176858 2.49451641079295 # HR1 CN3 + 15 25 0.05873670062235 2.49451641079295 0.05873670062235 2.49451641079295 # HR1 CN4 + 15 26 0.05873670062235 2.49451641079295 0.05873670062235 2.49451641079295 # HR1 CN5 + 15 27 0.05873670062235 2.49451641079295 0.05873670062235 2.49451641079295 # HR1 CN5G + 15 28 0.03033150177621 2.82860343009558 0.02144761058953 2.49451641079295 # HR1 CN7 + 15 29 0.03033150177621 2.82860343009558 0.02144761058953 2.49451641079295 # HR1 CN7B + 15 30 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CN8 + 15 31 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CN8B + 15 32 0.04795831523313 2.40542653897892 0.04795831523313 2.40542653897892 # HR1 CPH1 + 15 33 0.04795831523313 2.40542653897892 0.04795831523313 2.40542653897892 # HR1 CPH2 + 15 34 0.03836665218650 2.58360628260698 0.02144761058953 2.49451641079295 # HR1 CT1 + 15 35 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CT2 + 15 36 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CT2A + 15 37 0.05989991652749 2.61924223133260 0.02144761058953 2.49451641079295 # HR1 CT3 + 15 38 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NC2 + 15 39 0.09591663046625 2.44997147488593 0.09591663046625 2.18270185944383 # HR1 NH1 + 15 40 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NH2 + 15 41 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NH3 + 15 42 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN1 + 15 43 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN2 + 15 44 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN2B + 15 45 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN2G + 15 46 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN3 + 15 47 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN3A + 15 48 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN3G + 15 49 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN4 + 15 50 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NR1 + 15 51 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NR2 + 15 52 0.07429670248403 2.31633666716488 0.07429670248403 2.04906705172278 # HR1 O + 15 53 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 OC + 15 54 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 ON1 + 15 55 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 ON1C + 15 56 0.08364568129916 2.37869957743471 0.08364568129916 2.37869957743471 # HR1 ON2 + 15 57 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 ON3 + 15 58 0.08364568129916 2.37869957743471 0.08364568129916 2.37869957743471 # HR1 ON5 + 15 59 0.08364568129916 2.37869957743471 0.08364568129916 2.37869957743471 # HR1 ON6 + 15 60 0.08364568129916 2.37709595974205 0.08364568129916 2.37709595974205 # HR1 OT + 15 61 0.16404267737391 2.71724109032803 0.16404267737391 2.71724109032803 # HR1 P2 + 15 62 0.14387494569938 2.58360628260698 0.14387494569938 2.58360628260698 # HR1 S + 15 63 0.08306623862918 2.82414893650488 0.08306623862918 2.82414893650488 # HR1 CLA + 15 64 0.06326136261574 2.37313146044633 0.06326136261574 2.37313146044633 # HR1 POT + 16 16 0.00780000000000 2.61567863646004 0.00780000000000 2.61567863646004 # HR3 HR3 + 16 17 0.02792848008754 1.70874374139317 0.02792848008754 1.70874374139317 # HR3 HS + 16 18 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HR3 HT + 16 19 0.02929163703175 3.08963675451070 0.02929163703175 3.08963675451070 # HR3 C + 16 20 0.02336664289110 3.08286592425283 0.02336664289110 3.08286592425283 # HR3 CA + 16 21 0.02336664289110 3.08963675451070 0.02336664289110 3.08963675451070 # HR3 CC + 16 22 0.02792848008754 3.00054688269666 0.02792848008754 3.00054688269666 # HR3 CN1 + 16 23 0.02792848008754 3.00054688269666 0.02792848008754 3.00054688269666 # HR3 CN2 + 16 24 0.02649528259898 3.00054688269666 0.02649528259898 3.00054688269666 # HR3 CN3 + 16 25 0.02418677324490 3.00054688269666 0.02418677324490 3.00054688269666 # HR3 CN4 + 16 26 0.02418677324490 3.00054688269666 0.02418677324490 3.00054688269666 # HR3 CN5 + 16 27 0.02418677324490 3.00054688269666 0.02418677324490 3.00054688269666 # HR3 CN5G + 16 28 0.01248999599680 3.33463390199929 0.00883176086633 3.00054688269666 # HR3 CN7 + 16 29 0.01248999599680 3.33463390199929 0.00883176086633 3.00054688269666 # HR3 CN7B + 16 30 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CN8 + 16 31 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CN8B + 16 32 0.01974841765813 2.91145701088263 0.01974841765813 2.91145701088263 # HR3 CPH1 + 16 33 0.01974841765813 2.91145701088263 0.01974841765813 2.91145701088263 # HR3 CPH2 + 16 34 0.01579873412651 3.08963675451070 0.00883176086633 3.00054688269666 # HR3 CT1 + 16 35 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CT2 + 16 36 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CT2A + 16 37 0.02466576574931 3.12527270323631 0.00883176086633 3.00054688269666 # HR3 CT3 + 16 38 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NC2 + 16 39 0.03949683531626 2.95600194678965 0.03949683531626 2.68873233134754 # HR3 NH1 + 16 40 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NH2 + 16 41 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NH3 + 16 42 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN1 + 16 43 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN2 + 16 44 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN2B + 16 45 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN2G + 16 46 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN3 + 16 47 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN3A + 16 48 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN3G + 16 49 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN4 + 16 50 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NR1 + 16 51 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NR2 + 16 52 0.03059411708156 2.82236713906859 0.03059411708156 2.55509752362649 # HR3 O + 16 53 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 OC + 16 54 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 ON1 + 16 55 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 ON1C + 16 56 0.03444386737868 2.88473004933842 0.03444386737868 2.88473004933842 # HR3 ON2 + 16 57 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 ON3 + 16 58 0.03444386737868 2.88473004933842 0.03444386737868 2.88473004933842 # HR3 ON5 + 16 59 0.03444386737868 2.88473004933842 0.03444386737868 2.88473004933842 # HR3 ON6 + 16 60 0.03444386737868 2.88312643164577 0.03444386737868 2.88312643164577 # HR3 OT + 16 61 0.06754998149519 3.22327156223175 0.06754998149519 3.22327156223175 # HR3 P2 + 16 62 0.05924525297439 3.08963675451070 0.05924525297439 3.08963675451070 # HR3 S + 16 63 0.03420526275297 3.33017940840859 0.03420526275297 3.33017940840859 # HR3 CLA + 16 64 0.02604995201531 2.87916193235004 0.02604995201531 2.87916193235004 # HR3 POT + 17 17 0.10000000000000 0.80180884632631 0.10000000000000 0.80180884632631 # HS HS + 17 18 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HS HT + 17 19 0.10488088481702 2.18270185944383 0.10488088481702 2.18270185944383 # HS C + 17 20 0.08366600265341 2.17593102918596 0.08366600265341 2.17593102918596 # HS CA + 17 21 0.08366600265341 2.18270185944383 0.08366600265341 2.18270185944383 # HS CC + 17 22 0.10000000000000 2.09361198762980 0.10000000000000 2.09361198762980 # HS CN1 + 17 23 0.10000000000000 2.09361198762980 0.10000000000000 2.09361198762980 # HS CN2 + 17 24 0.09486832980505 2.09361198762980 0.09486832980505 2.09361198762980 # HS CN3 + 17 25 0.08660254037844 2.09361198762980 0.08660254037844 2.09361198762980 # HS CN4 + 17 26 0.08660254037844 2.09361198762980 0.08660254037844 2.09361198762980 # HS CN5 + 17 27 0.08660254037844 2.09361198762980 0.08660254037844 2.09361198762980 # HS CN5G + 17 28 0.04472135955000 2.42769900693242 0.03162277660168 2.09361198762980 # HS CN7 + 17 29 0.04472135955000 2.42769900693242 0.03162277660168 2.09361198762980 # HS CN7B + 17 30 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CN8 + 17 31 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CN8B + 17 32 0.07071067811865 2.00452211581576 0.07071067811865 2.00452211581576 # HS CPH1 + 17 33 0.07071067811865 2.00452211581576 0.07071067811865 2.00452211581576 # HS CPH2 + 17 34 0.05656854249492 2.18270185944383 0.03162277660168 2.09361198762980 # HS CT1 + 17 35 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CT2 + 17 36 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CT2A + 17 37 0.08831760866328 2.21833780816945 0.03162277660168 2.09361198762980 # HS CT3 + 17 38 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NC2 + 17 39 0.14142135623731 2.04906705172278 0.14142135623731 1.78179743628068 # HS NH1 + 17 40 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NH2 + 17 41 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NH3 + 17 42 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN1 + 17 43 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN2 + 17 44 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN2B + 17 45 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN2G + 17 46 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN3 + 17 47 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN3A + 17 48 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN3G + 17 49 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN4 + 17 50 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NR1 + 17 51 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NR2 + 17 52 0.10954451150103 1.91543224400173 0.10954451150103 1.64816262855963 # HS O + 17 53 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS OC + 17 54 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS ON1 + 17 55 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS ON1C + 17 56 0.12332882874657 1.97779515427155 0.12332882874657 1.97779515427155 # HS ON2 + 17 57 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS ON3 + 17 58 0.12332882874657 1.97779515427155 0.12332882874657 1.97779515427155 # HS ON5 + 17 59 0.12332882874657 1.97779515427155 0.12332882874657 1.97779515427155 # HS ON6 + 17 60 0.12332882874657 1.97619153657890 0.12332882874657 1.97619153657890 # HS OT + 17 61 0.24186773244896 2.31633666716488 0.24186773244896 2.31633666716488 # HS P2 + 17 62 0.21213203435596 2.18270185944383 0.21213203435596 2.18270185944383 # HS S + 17 63 0.12247448713916 2.42324451334172 0.12247448713916 2.42324451334172 # HS CLA + 17 64 0.09327379053089 1.97222703728318 0.09327379053089 1.97222703728318 # HS POT + 18 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HT HT + 18 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HT C + 18 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HT CA + 18 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HT CC + 18 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HT CN1 + 18 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HT CN2 + 18 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HT CN3 + 18 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HT CN4 + 18 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HT CN5 + 18 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HT CN5G + 18 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HT CN7 + 18 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HT CN7B + 18 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CN8 + 18 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CN8B + 18 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HT CPH1 + 18 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HT CPH2 + 18 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HT CT1 + 18 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CT2 + 18 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CT2A + 18 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HT CT3 + 18 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NC2 + 18 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HT NH1 + 18 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NH2 + 18 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NH3 + 18 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN1 + 18 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN2 + 18 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN2B + 18 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN2G + 18 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN3 + 18 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN3A + 18 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN3G + 18 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN4 + 18 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NR1 + 18 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NR2 + 18 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HT O + 18 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT OC + 18 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT ON1 + 18 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT ON1C + 18 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HT ON2 + 18 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT ON3 + 18 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HT ON5 + 18 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HT ON6 + 18 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HT OT + 18 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HT P2 + 18 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HT S + 18 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HT CLA + 18 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HT POT + 19 19 0.11000000000000 3.56359487256136 0.11000000000000 3.56359487256136 # C C + 19 20 0.08774964387392 3.55682404230349 0.08774964387392 3.55682404230349 # C CA + 19 21 0.08774964387392 3.56359487256136 0.08774964387392 3.56359487256136 # C CC + 19 22 0.10488088481702 3.47450500074732 0.10488088481702 3.47450500074732 # C CN1 + 19 23 0.10488088481702 3.47450500074732 0.10488088481702 3.47450500074732 # C CN2 + 19 24 0.09949874371066 3.47450500074732 0.09949874371066 3.47450500074732 # C CN3 + 19 25 0.09082951062292 3.47450500074732 0.09082951062292 3.47450500074732 # C CN4 + 19 26 0.09082951062292 3.47450500074732 0.09082951062292 3.47450500074732 # C CN5 + 19 27 0.09082951062292 3.47450500074732 0.09082951062292 3.47450500074732 # C CN5G + 19 28 0.04690415759823 3.80859202004995 0.03316624790355 3.47450500074732 # C CN7 + 19 29 0.04690415759823 3.80859202004995 0.03316624790355 3.47450500074732 # C CN7B + 19 30 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CN8 + 19 31 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CN8B + 19 32 0.07416198487096 3.38541512893329 0.07416198487096 3.38541512893329 # C CPH1 + 19 33 0.07416198487096 3.38541512893329 0.07416198487096 3.38541512893329 # C CPH2 + 19 34 0.05932958789677 3.56359487256136 0.03316624790355 3.47450500074732 # C CT1 + 19 35 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CT2 + 19 36 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CT2A + 19 37 0.09262828941528 3.59923082128697 0.03316624790355 3.47450500074732 # C CT3 + 19 38 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NC2 + 19 39 0.14832396974191 3.42996006484031 0.14832396974191 3.16269044939820 # C NH1 + 19 40 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NH2 + 19 41 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NH3 + 19 42 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN1 + 19 43 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN2 + 19 44 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN2B + 19 45 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN2G + 19 46 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN3 + 19 47 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN3A + 19 48 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN3G + 19 49 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN4 + 19 50 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NR1 + 19 51 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NR2 + 19 52 0.11489125293076 3.29632525711926 0.11489125293076 3.02905564167715 # C O + 19 53 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C OC + 19 54 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C ON1 + 19 55 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C ON1C + 19 56 0.12934836682386 3.35868816738908 0.12934836682386 3.35868816738908 # C ON2 + 19 57 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C ON3 + 19 58 0.12934836682386 3.35868816738908 0.12934836682386 3.35868816738908 # C ON5 + 19 59 0.12934836682386 3.35868816738908 0.12934836682386 3.35868816738908 # C ON6 + 19 60 0.12934836682386 3.35708454969643 0.12934836682386 3.35708454969643 # C OT + 19 61 0.25367301787932 3.69722968028241 0.25367301787932 3.69722968028241 # C P2 + 19 62 0.22248595461287 3.56359487256136 0.22248595461287 3.56359487256136 # C S + 19 63 0.12845232578665 3.80413752645925 0.12845232578665 3.80413752645925 # C CLA + 19 64 0.09782637681116 3.35312005040070 0.09782637681116 3.35312005040070 # C POT + 20 20 0.07000000000000 3.55005321204562 0.07000000000000 3.55005321204562 # CA CA + 20 21 0.07000000000000 3.55682404230349 0.07000000000000 3.55682404230349 # CA CC + 20 22 0.08366600265341 3.46773417048946 0.08366600265341 3.46773417048946 # CA CN1 + 20 23 0.08366600265341 3.46773417048946 0.08366600265341 3.46773417048946 # CA CN2 + 20 24 0.07937253933194 3.46773417048946 0.07937253933194 3.46773417048946 # CA CN3 + 20 25 0.07245688373095 3.46773417048946 0.07245688373095 3.46773417048946 # CA CN4 + 20 26 0.07245688373095 3.46773417048946 0.07245688373095 3.46773417048946 # CA CN5 + 20 27 0.07245688373095 3.46773417048946 0.07245688373095 3.46773417048946 # CA CN5G + 20 28 0.03741657386774 3.80182118979208 0.02645751311065 3.46773417048946 # CA CN7 + 20 29 0.03741657386774 3.80182118979208 0.02645751311065 3.46773417048946 # CA CN7B + 20 30 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CN8 + 20 31 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CN8B + 20 32 0.05916079783100 3.37864429867542 0.05916079783100 3.37864429867542 # CA CPH1 + 20 33 0.05916079783100 3.37864429867542 0.05916079783100 3.37864429867542 # CA CPH2 + 20 34 0.04732863826480 3.55682404230349 0.02645751311065 3.46773417048946 # CA CT1 + 20 35 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CT2 + 20 36 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CT2A + 20 37 0.07389181280764 3.59245999102910 0.02645751311065 3.46773417048946 # CA CT3 + 20 38 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NC2 + 20 39 0.11832159566199 3.42318923458244 0.11832159566199 3.15591961914034 # CA NH1 + 20 40 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NH2 + 20 41 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NH3 + 20 42 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN1 + 20 43 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN2 + 20 44 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN2B + 20 45 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN2G + 20 46 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN3 + 20 47 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN3A + 20 48 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN3G + 20 49 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN4 + 20 50 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NR1 + 20 51 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NR2 + 20 52 0.09165151389912 3.28955442686139 0.09165151389912 3.02228481141929 # CA O + 20 53 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA OC + 20 54 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA ON1 + 20 55 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA ON1C + 20 56 0.10318430113152 3.35191733713121 0.10318430113152 3.35191733713121 # CA ON2 + 20 57 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA ON3 + 20 58 0.10318430113152 3.35191733713121 0.10318430113152 3.35191733713121 # CA ON5 + 20 59 0.10318430113152 3.35191733713121 0.10318430113152 3.35191733713121 # CA ON6 + 20 60 0.10318430113152 3.35031371943856 0.10318430113152 3.35031371943856 # CA OT + 20 61 0.20236106344848 3.69045885002454 0.20236106344848 3.69045885002454 # CA P2 + 20 62 0.17748239349299 3.55682404230349 0.17748239349299 3.55682404230349 # CA S + 20 63 0.10246950765960 3.79736669620138 0.10246950765960 3.79736669620138 # CA CLA + 20 64 0.07803845206051 3.34634922014284 0.07803845206051 3.34634922014284 # CA POT + 21 21 0.07000000000000 3.56359487256136 0.07000000000000 3.56359487256136 # CC CC + 21 22 0.08366600265341 3.47450500074732 0.08366600265341 3.47450500074732 # CC CN1 + 21 23 0.08366600265341 3.47450500074732 0.08366600265341 3.47450500074732 # CC CN2 + 21 24 0.07937253933194 3.47450500074732 0.07937253933194 3.47450500074732 # CC CN3 + 21 25 0.07245688373095 3.47450500074732 0.07245688373095 3.47450500074732 # CC CN4 + 21 26 0.07245688373095 3.47450500074732 0.07245688373095 3.47450500074732 # CC CN5 + 21 27 0.07245688373095 3.47450500074732 0.07245688373095 3.47450500074732 # CC CN5G + 21 28 0.03741657386774 3.80859202004995 0.02645751311065 3.47450500074732 # CC CN7 + 21 29 0.03741657386774 3.80859202004995 0.02645751311065 3.47450500074732 # CC CN7B + 21 30 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CN8 + 21 31 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CN8B + 21 32 0.05916079783100 3.38541512893329 0.05916079783100 3.38541512893329 # CC CPH1 + 21 33 0.05916079783100 3.38541512893329 0.05916079783100 3.38541512893329 # CC CPH2 + 21 34 0.04732863826480 3.56359487256136 0.02645751311065 3.47450500074732 # CC CT1 + 21 35 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CT2 + 21 36 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CT2A + 21 37 0.07389181280764 3.59923082128697 0.02645751311065 3.47450500074732 # CC CT3 + 21 38 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NC2 + 21 39 0.11832159566199 3.42996006484031 0.11832159566199 3.16269044939820 # CC NH1 + 21 40 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NH2 + 21 41 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NH3 + 21 42 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN1 + 21 43 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN2 + 21 44 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN2B + 21 45 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN2G + 21 46 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN3 + 21 47 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN3A + 21 48 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN3G + 21 49 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN4 + 21 50 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NR1 + 21 51 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NR2 + 21 52 0.09165151389912 3.29632525711926 0.09165151389912 3.02905564167715 # CC O + 21 53 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC OC + 21 54 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC ON1 + 21 55 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC ON1C + 21 56 0.10318430113152 3.35868816738908 0.10318430113152 3.35868816738908 # CC ON2 + 21 57 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC ON3 + 21 58 0.10318430113152 3.35868816738908 0.10318430113152 3.35868816738908 # CC ON5 + 21 59 0.10318430113152 3.35868816738908 0.10318430113152 3.35868816738908 # CC ON6 + 21 60 0.10318430113152 3.35708454969643 0.10318430113152 3.35708454969643 # CC OT + 21 61 0.20236106344848 3.69722968028241 0.20236106344848 3.69722968028241 # CC P2 + 21 62 0.17748239349299 3.56359487256136 0.17748239349299 3.56359487256136 # CC S + 21 63 0.10246950765960 3.80413752645925 0.10246950765960 3.80413752645925 # CC CLA + 21 64 0.07803845206051 3.35312005040070 0.07803845206051 3.35312005040070 # CC POT + 22 22 0.10000000000000 3.38541512893329 0.10000000000000 3.38541512893329 # CN1 CN1 + 22 23 0.10000000000000 3.38541512893329 0.10000000000000 3.38541512893329 # CN1 CN2 + 22 24 0.09486832980505 3.38541512893329 0.09486832980505 3.38541512893329 # CN1 CN3 + 22 25 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN1 CN4 + 22 26 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN1 CN5 + 22 27 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN1 CN5G + 22 28 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN1 CN7 + 22 29 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN1 CN7B + 22 30 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CN8 + 22 31 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CN8B + 22 32 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN1 CPH1 + 22 33 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN1 CPH2 + 22 34 0.05656854249492 3.47450500074732 0.03162277660168 3.38541512893329 # CN1 CT1 + 22 35 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CT2 + 22 36 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CT2A + 22 37 0.08831760866328 3.51014094947294 0.03162277660168 3.38541512893329 # CN1 CT3 + 22 38 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NC2 + 22 39 0.14142135623731 3.34087019302627 0.14142135623731 3.07360057758417 # CN1 NH1 + 22 40 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NH2 + 22 41 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NH3 + 22 42 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN1 + 22 43 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN2 + 22 44 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN2B + 22 45 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN2G + 22 46 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN3 + 22 47 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN3A + 22 48 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN3G + 22 49 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN4 + 22 50 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NR1 + 22 51 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NR2 + 22 52 0.10954451150103 3.20723538530522 0.10954451150103 2.93996576986312 # CN1 O + 22 53 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 OC + 22 54 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 ON1 + 22 55 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 ON1C + 22 56 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN1 ON2 + 22 57 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 ON3 + 22 58 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN1 ON5 + 22 59 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN1 ON6 + 22 60 0.12332882874657 3.26799467788239 0.12332882874657 3.26799467788239 # CN1 OT + 22 61 0.24186773244896 3.60813980846837 0.24186773244896 3.60813980846837 # CN1 P2 + 22 62 0.21213203435596 3.47450500074732 0.21213203435596 3.47450500074732 # CN1 S + 22 63 0.12247448713916 3.71504765464521 0.12247448713916 3.71504765464521 # CN1 CLA + 22 64 0.09327379053089 3.26403017858667 0.09327379053089 3.26403017858667 # CN1 POT + 23 23 0.10000000000000 3.38541512893329 0.10000000000000 3.38541512893329 # CN2 CN2 + 23 24 0.09486832980505 3.38541512893329 0.09486832980505 3.38541512893329 # CN2 CN3 + 23 25 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN2 CN4 + 23 26 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN2 CN5 + 23 27 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN2 CN5G + 23 28 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN2 CN7 + 23 29 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN2 CN7B + 23 30 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CN8 + 23 31 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CN8B + 23 32 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN2 CPH1 + 23 33 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN2 CPH2 + 23 34 0.05656854249492 3.47450500074732 0.03162277660168 3.38541512893329 # CN2 CT1 + 23 35 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CT2 + 23 36 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CT2A + 23 37 0.08831760866328 3.51014094947294 0.03162277660168 3.38541512893329 # CN2 CT3 + 23 38 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NC2 + 23 39 0.14142135623731 3.34087019302627 0.14142135623731 3.07360057758417 # CN2 NH1 + 23 40 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NH2 + 23 41 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NH3 + 23 42 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN1 + 23 43 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN2 + 23 44 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN2B + 23 45 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN2G + 23 46 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN3 + 23 47 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN3A + 23 48 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN3G + 23 49 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN4 + 23 50 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NR1 + 23 51 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NR2 + 23 52 0.10954451150103 3.20723538530522 0.10954451150103 2.93996576986312 # CN2 O + 23 53 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 OC + 23 54 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 ON1 + 23 55 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 ON1C + 23 56 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN2 ON2 + 23 57 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 ON3 + 23 58 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN2 ON5 + 23 59 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN2 ON6 + 23 60 0.12332882874657 3.26799467788239 0.12332882874657 3.26799467788239 # CN2 OT + 23 61 0.24186773244896 3.60813980846837 0.24186773244896 3.60813980846837 # CN2 P2 + 23 62 0.21213203435596 3.47450500074732 0.21213203435596 3.47450500074732 # CN2 S + 23 63 0.12247448713916 3.71504765464521 0.12247448713916 3.71504765464521 # CN2 CLA + 23 64 0.09327379053089 3.26403017858667 0.09327379053089 3.26403017858667 # CN2 POT + 24 24 0.09000000000000 3.38541512893329 0.09000000000000 3.38541512893329 # CN3 CN3 + 24 25 0.08215838362577 3.38541512893329 0.08215838362577 3.38541512893329 # CN3 CN4 + 24 26 0.08215838362577 3.38541512893329 0.08215838362577 3.38541512893329 # CN3 CN5 + 24 27 0.08215838362577 3.38541512893329 0.08215838362577 3.38541512893329 # CN3 CN5G + 24 28 0.04242640687119 3.71950214823592 0.03000000000000 3.38541512893329 # CN3 CN7 + 24 29 0.04242640687119 3.71950214823592 0.03000000000000 3.38541512893329 # CN3 CN7B + 24 30 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CN8 + 24 31 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CN8B + 24 32 0.06708203932499 3.29632525711926 0.06708203932499 3.29632525711926 # CN3 CPH1 + 24 33 0.06708203932499 3.29632525711926 0.06708203932499 3.29632525711926 # CN3 CPH2 + 24 34 0.05366563145999 3.47450500074732 0.03000000000000 3.38541512893329 # CN3 CT1 + 24 35 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CT2 + 24 36 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CT2A + 24 37 0.08378544026261 3.51014094947294 0.03000000000000 3.38541512893329 # CN3 CT3 + 24 38 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NC2 + 24 39 0.13416407864999 3.34087019302627 0.13416407864999 3.07360057758417 # CN3 NH1 + 24 40 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NH2 + 24 41 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NH3 + 24 42 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN1 + 24 43 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN2 + 24 44 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN2B + 24 45 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN2G + 24 46 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN3 + 24 47 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN3A + 24 48 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN3G + 24 49 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN4 + 24 50 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NR1 + 24 51 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NR2 + 24 52 0.10392304845413 3.20723538530522 0.10392304845413 2.93996576986312 # CN3 O + 24 53 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 OC + 24 54 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 ON1 + 24 55 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 ON1C + 24 56 0.11700000000000 3.26959829557505 0.11700000000000 3.26959829557505 # CN3 ON2 + 24 57 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 ON3 + 24 58 0.11700000000000 3.26959829557505 0.11700000000000 3.26959829557505 # CN3 ON5 + 24 59 0.11700000000000 3.26959829557505 0.11700000000000 3.26959829557505 # CN3 ON6 + 24 60 0.11700000000000 3.26799467788239 0.11700000000000 3.26799467788239 # CN3 OT + 24 61 0.22945587811168 3.60813980846837 0.22945587811168 3.60813980846837 # CN3 P2 + 24 62 0.20124611797498 3.47450500074732 0.20124611797498 3.47450500074732 # CN3 S + 24 63 0.11618950038622 3.71504765464521 0.11618950038622 3.71504765464521 # CN3 CLA + 24 64 0.08848728722252 3.26403017858667 0.08848728722252 3.26403017858667 # CN3 POT + 25 25 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN4 CN4 + 25 26 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN4 CN5 + 25 27 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN4 CN5G + 25 28 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN4 CN7 + 25 29 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN4 CN7B + 25 30 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CN8 + 25 31 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CN8B + 25 32 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN4 CPH1 + 25 33 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN4 CPH2 + 25 34 0.04898979485566 3.47450500074732 0.02738612787526 3.38541512893329 # CN4 CT1 + 25 35 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CT2 + 25 36 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CT2A + 25 37 0.07648529270389 3.51014094947294 0.02738612787526 3.38541512893329 # CN4 CT3 + 25 38 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NC2 + 25 39 0.12247448713916 3.34087019302627 0.12247448713916 3.07360057758417 # CN4 NH1 + 25 40 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NH2 + 25 41 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NH3 + 25 42 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN1 + 25 43 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN2 + 25 44 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN2B + 25 45 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN2G + 25 46 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN3 + 25 47 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN3A + 25 48 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN3G + 25 49 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN4 + 25 50 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NR1 + 25 51 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NR2 + 25 52 0.09486832980505 3.20723538530522 0.09486832980505 2.93996576986312 # CN4 O + 25 53 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 OC + 25 54 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 ON1 + 25 55 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 ON1C + 25 56 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN4 ON2 + 25 57 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 ON3 + 25 58 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN4 ON5 + 25 59 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN4 ON6 + 25 60 0.10680589871351 3.26799467788239 0.10680589871351 3.26799467788239 # CN4 OT + 25 61 0.20946360065653 3.60813980846837 0.20946360065653 3.60813980846837 # CN4 P2 + 25 62 0.18371173070874 3.47450500074732 0.18371173070874 3.47450500074732 # CN4 S + 25 63 0.10606601717798 3.71504765464521 0.10606601717798 3.71504765464521 # CN4 CLA + 25 64 0.08077747210702 3.26403017858667 0.08077747210702 3.26403017858667 # CN4 POT + 26 26 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN5 CN5 + 26 27 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN5 CN5G + 26 28 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5 CN7 + 26 29 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5 CN7B + 26 30 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CN8 + 26 31 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CN8B + 26 32 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5 CPH1 + 26 33 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5 CPH2 + 26 34 0.04898979485566 3.47450500074732 0.02738612787526 3.38541512893329 # CN5 CT1 + 26 35 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CT2 + 26 36 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CT2A + 26 37 0.07648529270389 3.51014094947294 0.02738612787526 3.38541512893329 # CN5 CT3 + 26 38 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NC2 + 26 39 0.12247448713916 3.34087019302627 0.12247448713916 3.07360057758417 # CN5 NH1 + 26 40 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NH2 + 26 41 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NH3 + 26 42 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN1 + 26 43 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN2 + 26 44 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN2B + 26 45 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN2G + 26 46 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN3 + 26 47 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN3A + 26 48 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN3G + 26 49 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN4 + 26 50 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NR1 + 26 51 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NR2 + 26 52 0.09486832980505 3.20723538530522 0.09486832980505 2.93996576986312 # CN5 O + 26 53 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 OC + 26 54 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 ON1 + 26 55 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 ON1C + 26 56 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5 ON2 + 26 57 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 ON3 + 26 58 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5 ON5 + 26 59 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5 ON6 + 26 60 0.10680589871351 3.26799467788239 0.10680589871351 3.26799467788239 # CN5 OT + 26 61 0.20946360065653 3.60813980846837 0.20946360065653 3.60813980846837 # CN5 P2 + 26 62 0.18371173070874 3.47450500074732 0.18371173070874 3.47450500074732 # CN5 S + 26 63 0.10606601717798 3.71504765464521 0.10606601717798 3.71504765464521 # CN5 CLA + 26 64 0.08077747210702 3.26403017858667 0.08077747210702 3.26403017858667 # CN5 POT + 27 27 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN5G CN5G + 27 28 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5G CN7 + 27 29 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5G CN7B + 27 30 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CN8 + 27 31 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CN8B + 27 32 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5G CPH1 + 27 33 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5G CPH2 + 27 34 0.04898979485566 3.47450500074732 0.02738612787526 3.38541512893329 # CN5G CT1 + 27 35 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CT2 + 27 36 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CT2A + 27 37 0.07648529270389 3.51014094947294 0.02738612787526 3.38541512893329 # CN5G CT3 + 27 38 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NC2 + 27 39 0.12247448713916 3.34087019302627 0.12247448713916 3.07360057758417 # CN5G NH1 + 27 40 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NH2 + 27 41 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NH3 + 27 42 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN1 + 27 43 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN2 + 27 44 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN2B + 27 45 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN2G + 27 46 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN3 + 27 47 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN3A + 27 48 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN3G + 27 49 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN4 + 27 50 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NR1 + 27 51 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NR2 + 27 52 0.09486832980505 3.20723538530522 0.09486832980505 2.93996576986312 # CN5G O + 27 53 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G OC + 27 54 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G ON1 + 27 55 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G ON1C + 27 56 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5G ON2 + 27 57 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G ON3 + 27 58 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5G ON5 + 27 59 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5G ON6 + 27 60 0.10680589871351 3.26799467788239 0.10680589871351 3.26799467788239 # CN5G OT + 27 61 0.20946360065653 3.60813980846837 0.20946360065653 3.60813980846837 # CN5G P2 + 27 62 0.18371173070874 3.47450500074732 0.18371173070874 3.47450500074732 # CN5G S + 27 63 0.10606601717798 3.71504765464521 0.10606601717798 3.71504765464521 # CN5G CLA + 27 64 0.08077747210702 3.26403017858667 0.08077747210702 3.26403017858667 # CN5G POT + 28 28 0.02000000000000 4.05358916753854 0.01000000000000 3.38541512893329 # CN7 CN7 + 28 29 0.02000000000000 4.05358916753854 0.01000000000000 3.38541512893329 # CN7 CN7B + 28 30 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CN8 + 28 31 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CN8B + 28 32 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7 CPH1 + 28 33 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7 CPH2 + 28 34 0.02529822128135 3.80859202004995 0.01000000000000 3.38541512893329 # CN7 CT1 + 28 35 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CT2 + 28 36 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CT2A + 28 37 0.03949683531626 3.84422796877556 0.01000000000000 3.38541512893329 # CN7 CT3 + 28 38 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NC2 + 28 39 0.06324555320337 3.67495721232890 0.04472135955000 3.07360057758417 # CN7 NH1 + 28 40 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NH2 + 28 41 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NH3 + 28 42 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN1 + 28 43 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN2 + 28 44 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN2B + 28 45 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN2G + 28 46 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN3 + 28 47 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN3A + 28 48 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN3G + 28 49 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN4 + 28 50 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NR1 + 28 51 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NR2 + 28 52 0.04898979485566 3.54132240460785 0.03464101615138 2.93996576986312 # CN7 O + 28 53 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 OC + 28 54 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 ON1 + 28 55 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 ON1C + 28 56 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7 ON2 + 28 57 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 ON3 + 28 58 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7 ON5 + 28 59 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7 ON6 + 28 60 0.05515432893255 3.60208169718502 0.03900000000000 3.26799467788239 # CN7 OT + 28 61 0.10816653826392 3.94222682777100 0.07648529270389 3.60813980846837 # CN7 P2 + 28 62 0.09486832980505 3.80859202004995 0.06708203932499 3.47450500074732 # CN7 S + 28 63 0.05477225575052 4.04913467394784 0.03872983346207 3.71504765464521 # CN7 CLA + 28 64 0.04171330722923 3.59811719788930 0.02949576240751 3.26403017858667 # CN7 POT + 29 29 0.02000000000000 4.05358916753854 0.01000000000000 3.38541512893329 # CN7B CN7B + 29 30 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CN8 + 29 31 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CN8B + 29 32 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7B CPH1 + 29 33 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7B CPH2 + 29 34 0.02529822128135 3.80859202004995 0.01000000000000 3.38541512893329 # CN7B CT1 + 29 35 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CT2 + 29 36 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CT2A + 29 37 0.03949683531626 3.84422796877556 0.01000000000000 3.38541512893329 # CN7B CT3 + 29 38 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NC2 + 29 39 0.06324555320337 3.67495721232890 0.04472135955000 3.07360057758417 # CN7B NH1 + 29 40 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NH2 + 29 41 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NH3 + 29 42 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN1 + 29 43 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN2 + 29 44 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN2B + 29 45 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN2G + 29 46 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN3 + 29 47 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN3A + 29 48 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN3G + 29 49 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN4 + 29 50 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NR1 + 29 51 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NR2 + 29 52 0.04898979485566 3.54132240460785 0.03464101615138 2.93996576986312 # CN7B O + 29 53 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B OC + 29 54 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B ON1 + 29 55 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B ON1C + 29 56 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7B ON2 + 29 57 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B ON3 + 29 58 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7B ON5 + 29 59 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7B ON6 + 29 60 0.05515432893255 3.60208169718502 0.03900000000000 3.26799467788239 # CN7B OT + 29 61 0.10816653826392 3.94222682777100 0.07648529270389 3.60813980846837 # CN7B P2 + 29 62 0.09486832980505 3.80859202004995 0.06708203932499 3.47450500074732 # CN7B S + 29 63 0.05477225575052 4.04913467394784 0.03872983346207 3.71504765464521 # CN7B CLA + 29 64 0.04171330722923 3.59811719788930 0.02949576240751 3.26403017858667 # CN7B POT + 30 30 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CN8 + 30 31 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CN8B + 30 32 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8 CPH1 + 30 33 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8 CPH2 + 30 34 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CN8 CT1 + 30 35 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CT2 + 30 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CT2A + 30 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CN8 CT3 + 30 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NC2 + 30 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CN8 NH1 + 30 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NH2 + 30 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NH3 + 30 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN1 + 30 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN2 + 30 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN2B + 30 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN2G + 30 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN3 + 30 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN3A + 30 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN3G + 30 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN4 + 30 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NR1 + 30 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NR2 + 30 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CN8 O + 30 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 OC + 30 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 ON1 + 30 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 ON1C + 30 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8 ON2 + 30 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 ON3 + 30 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8 ON5 + 30 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8 ON6 + 30 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CN8 OT + 30 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CN8 P2 + 30 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CN8 S + 30 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CN8 CLA + 30 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CN8 POT + 31 31 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8B CN8B + 31 32 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8B CPH1 + 31 33 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8B CPH2 + 31 34 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CN8B CT1 + 31 35 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8B CT2 + 31 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8B CT2A + 31 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CN8B CT3 + 31 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NC2 + 31 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CN8B NH1 + 31 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NH2 + 31 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NH3 + 31 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN1 + 31 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN2 + 31 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN2B + 31 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN2G + 31 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN3 + 31 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN3A + 31 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN3G + 31 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN4 + 31 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NR1 + 31 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NR2 + 31 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CN8B O + 31 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B OC + 31 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B ON1 + 31 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B ON1C + 31 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8B ON2 + 31 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B ON3 + 31 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8B ON5 + 31 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8B ON6 + 31 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CN8B OT + 31 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CN8B P2 + 31 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CN8B S + 31 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CN8B CLA + 31 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CN8B POT + 32 32 0.05000000000000 3.20723538530522 0.05000000000000 3.20723538530522 # CPH1 CPH1 + 32 33 0.05000000000000 3.20723538530522 0.05000000000000 3.20723538530522 # CPH1 CPH2 + 32 34 0.04000000000000 3.38541512893329 0.02236067977500 3.29632525711926 # CPH1 CT1 + 32 35 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH1 CT2 + 32 36 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH1 CT2A + 32 37 0.06244997998398 3.42105107765890 0.02236067977500 3.29632525711926 # CPH1 CT3 + 32 38 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NC2 + 32 39 0.10000000000000 3.25178032121224 0.10000000000000 2.98451070577014 # CPH1 NH1 + 32 40 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NH2 + 32 41 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NH3 + 32 42 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN1 + 32 43 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN2 + 32 44 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN2B + 32 45 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN2G + 32 46 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN3 + 32 47 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN3A + 32 48 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN3G + 32 49 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN4 + 32 50 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NR1 + 32 51 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NR2 + 32 52 0.07745966692415 3.11814551349119 0.07745966692415 2.85087589804909 # CPH1 O + 32 53 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 OC + 32 54 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 ON1 + 32 55 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 ON1C + 32 56 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH1 ON2 + 32 57 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 ON3 + 32 58 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH1 ON5 + 32 59 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH1 ON6 + 32 60 0.08720665112249 3.17890480606836 0.08720665112249 3.17890480606836 # CPH1 OT + 32 61 0.17102631376487 3.51904993665434 0.17102631376487 3.51904993665434 # CPH1 P2 + 32 62 0.15000000000000 3.38541512893329 0.15000000000000 3.38541512893329 # CPH1 S + 32 63 0.08660254037844 3.62595778283118 0.08660254037844 3.62595778283118 # CPH1 CLA + 32 64 0.06595452979136 3.17494030677263 0.06595452979136 3.17494030677263 # CPH1 POT + 33 33 0.05000000000000 3.20723538530522 0.05000000000000 3.20723538530522 # CPH2 CPH2 + 33 34 0.04000000000000 3.38541512893329 0.02236067977500 3.29632525711926 # CPH2 CT1 + 33 35 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH2 CT2 + 33 36 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH2 CT2A + 33 37 0.06244997998398 3.42105107765890 0.02236067977500 3.29632525711926 # CPH2 CT3 + 33 38 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NC2 + 33 39 0.10000000000000 3.25178032121224 0.10000000000000 2.98451070577014 # CPH2 NH1 + 33 40 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NH2 + 33 41 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NH3 + 33 42 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN1 + 33 43 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN2 + 33 44 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN2B + 33 45 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN2G + 33 46 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN3 + 33 47 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN3A + 33 48 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN3G + 33 49 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN4 + 33 50 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NR1 + 33 51 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NR2 + 33 52 0.07745966692415 3.11814551349119 0.07745966692415 2.85087589804909 # CPH2 O + 33 53 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 OC + 33 54 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 ON1 + 33 55 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 ON1C + 33 56 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH2 ON2 + 33 57 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 ON3 + 33 58 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH2 ON5 + 33 59 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH2 ON6 + 33 60 0.08720665112249 3.17890480606836 0.08720665112249 3.17890480606836 # CPH2 OT + 33 61 0.17102631376487 3.51904993665434 0.17102631376487 3.51904993665434 # CPH2 P2 + 33 62 0.15000000000000 3.38541512893329 0.15000000000000 3.38541512893329 # CPH2 S + 33 63 0.08660254037844 3.62595778283118 0.08660254037844 3.62595778283118 # CPH2 CLA + 33 64 0.06595452979136 3.17494030677263 0.06595452979136 3.17494030677263 # CPH2 POT + 34 34 0.03200000000000 3.56359487256136 0.01000000000000 3.38541512893329 # CT1 CT1 + 34 35 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CT1 CT2 + 34 36 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CT1 CT2A + 34 37 0.04995998398719 3.59923082128697 0.01000000000000 3.38541512893329 # CT1 CT3 + 34 38 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NC2 + 34 39 0.08000000000000 3.42996006484031 0.04472135955000 3.07360057758417 # CT1 NH1 + 34 40 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NH2 + 34 41 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NH3 + 34 42 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN1 + 34 43 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN2 + 34 44 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN2B + 34 45 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN2G + 34 46 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN3 + 34 47 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN3A + 34 48 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN3G + 34 49 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN4 + 34 50 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NR1 + 34 51 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NR2 + 34 52 0.06196773353932 3.29632525711926 0.03464101615138 2.93996576986312 # CT1 O + 34 53 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 OC + 34 54 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 ON1 + 34 55 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 ON1C + 34 56 0.06976532089799 3.35868816738908 0.03900000000000 3.26959829557505 # CT1 ON2 + 34 57 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 ON3 + 34 58 0.06976532089799 3.35868816738908 0.03900000000000 3.26959829557505 # CT1 ON5 + 34 59 0.06976532089799 3.35868816738908 0.03900000000000 3.26959829557505 # CT1 ON6 + 34 60 0.06976532089799 3.35708454969643 0.03900000000000 3.26799467788239 # CT1 OT + 34 61 0.13682105101190 3.69722968028241 0.07648529270389 3.60813980846837 # CT1 P2 + 34 62 0.12000000000000 3.56359487256136 0.06708203932499 3.47450500074732 # CT1 S + 34 63 0.06928203230276 3.80413752645925 0.03872983346207 3.71504765464521 # CT1 CLA + 34 64 0.05276362383309 3.35312005040070 0.02949576240751 3.26403017858667 # CT1 POT + 35 35 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CT2 CT2 + 35 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CT2 CT2A + 35 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CT2 CT3 + 35 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NC2 + 35 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CT2 NH1 + 35 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NH2 + 35 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NH3 + 35 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN1 + 35 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN2 + 35 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN2B + 35 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN2G + 35 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN3 + 35 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN3A + 35 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN3G + 35 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN4 + 35 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NR1 + 35 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NR2 + 35 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CT2 O + 35 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 OC + 35 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 ON1 + 35 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 ON1C + 35 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2 ON2 + 35 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 ON3 + 35 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2 ON5 + 35 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2 ON6 + 35 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CT2 OT + 35 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CT2 P2 + 35 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CT2 S + 35 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CT2 CLA + 35 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CT2 POT + 36 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CT2A CT2A + 36 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CT2A CT3 + 36 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NC2 + 36 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CT2A NH1 + 36 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NH2 + 36 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NH3 + 36 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN1 + 36 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN2 + 36 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN2B + 36 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN2G + 36 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN3 + 36 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN3A + 36 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN3G + 36 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN4 + 36 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NR1 + 36 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NR2 + 36 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CT2A O + 36 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A OC + 36 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A ON1 + 36 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A ON1C + 36 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2A ON2 + 36 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A ON3 + 36 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2A ON5 + 36 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2A ON6 + 36 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CT2A OT + 36 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CT2A P2 + 36 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CT2A S + 36 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CT2A CLA + 36 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CT2A POT + 37 37 0.07800000000000 3.63486677001258 0.01000000000000 3.38541512893329 # CT3 CT3 + 37 38 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NC2 + 37 39 0.12489995996797 3.46559601356592 0.04472135955000 3.07360057758417 # CT3 NH1 + 37 40 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NH2 + 37 41 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NH3 + 37 42 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN1 + 37 43 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN2 + 37 44 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN2B + 37 45 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN2G + 37 46 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN3 + 37 47 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN3A + 37 48 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN3G + 37 49 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN4 + 37 50 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NR1 + 37 51 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NR2 + 37 52 0.09674709297958 3.33196120584487 0.03464101615138 2.93996576986312 # CT3 O + 37 53 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 OC + 37 54 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 ON1 + 37 55 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 ON1C + 37 56 0.10892107234140 3.39432411611469 0.03900000000000 3.26959829557505 # CT3 ON2 + 37 57 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 ON3 + 37 58 0.10892107234140 3.39432411611469 0.03900000000000 3.26959829557505 # CT3 ON5 + 37 59 0.10892107234140 3.39432411611469 0.03900000000000 3.26959829557505 # CT3 ON6 + 37 60 0.10892107234140 3.39272049842204 0.03900000000000 3.26799467788239 # CT3 OT + 37 61 0.21361179742701 3.73286562900802 0.07648529270389 3.60813980846837 # CT3 P2 + 37 62 0.18734993995195 3.59923082128697 0.06708203932499 3.47450500074732 # CT3 S + 37 63 0.10816653826392 3.83977347518486 0.03872983346207 3.71504765464521 # CT3 CLA + 37 64 0.08237718130648 3.38875599912632 0.02949576240751 3.26403017858667 # CT3 POT + 38 38 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NC2 + 38 39 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NC2 NH1 + 38 40 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NH2 + 38 41 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NH3 + 38 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN1 + 38 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN2 + 38 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN2B + 38 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN2G + 38 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN3 + 38 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN3A + 38 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN3G + 38 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN4 + 38 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NR1 + 38 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NR2 + 38 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NC2 O + 38 53 0.15491900000000 3.24019863787641 0.15491900000000 3.24019863787641 # NC2 OC + 38 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NC2 ON1 + 38 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NC2 ON1C + 38 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NC2 ON2 + 38 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NC2 ON3 + 38 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NC2 ON5 + 38 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NC2 ON6 + 38 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NC2 OT + 38 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NC2 P2 + 38 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NC2 S + 38 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NC2 CLA + 38 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NC2 POT + 39 39 0.20000000000000 3.29632525711926 0.20000000000000 2.76178602623505 # NH1 NH1 + 39 40 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NH2 + 39 41 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NH3 + 39 42 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN1 + 39 43 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN2 + 39 44 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN2B + 39 45 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN2G + 39 46 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN3 + 39 47 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN3A + 39 48 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN3G + 39 49 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN4 + 39 50 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NR1 + 39 51 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NR2 + 39 52 0.15491933384830 3.16269044939820 0.15491933384830 2.62815121851400 # NH1 O + 39 53 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 OC + 39 54 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 ON1 + 39 55 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 ON1C + 39 56 0.17441330224498 3.22505335966803 0.17441330224498 2.95778374422593 # NH1 ON2 + 39 57 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 ON3 + 39 58 0.17441330224498 3.22505335966803 0.17441330224498 2.95778374422593 # NH1 ON5 + 39 59 0.17441330224498 3.22505335966803 0.17441330224498 2.95778374422593 # NH1 ON6 + 39 60 0.17441330224498 3.22344974197538 0.17441330224498 2.95618012653327 # NH1 OT + 39 61 0.34205262752974 3.56359487256136 0.34205262752974 3.29632525711926 # NH1 P2 + 39 62 0.30000000000000 3.42996006484031 0.30000000000000 3.16269044939820 # NH1 S + 39 63 0.17320508075689 3.67050271873820 0.17320508075689 3.40323310329610 # NH1 CLA + 39 64 0.13190905958273 3.21948524267965 0.13190905958273 2.95221562723755 # NH1 POT + 40 40 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NH2 + 40 41 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NH3 + 40 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN1 + 40 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN2 + 40 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN2B + 40 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN2G + 40 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN3 + 40 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN3A + 40 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN3G + 40 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN4 + 40 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NR1 + 40 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NR2 + 40 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH2 O + 40 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 OC + 40 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 ON1 + 40 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 ON1C + 40 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH2 ON2 + 40 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 ON3 + 40 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH2 ON5 + 40 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH2 ON6 + 40 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NH2 OT + 40 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NH2 P2 + 40 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NH2 S + 40 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NH2 CLA + 40 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NH2 POT + 41 41 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NH3 + 41 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN1 + 41 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN2 + 41 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN2B + 41 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN2G + 41 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN3 + 41 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN3A + 41 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN3G + 41 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN4 + 41 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NR1 + 41 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NR2 + 41 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH3 O + 41 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 OC + 41 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 ON1 + 41 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 ON1C + 41 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH3 ON2 + 41 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 ON3 + 41 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH3 ON5 + 41 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH3 ON6 + 41 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NH3 OT + 41 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NH3 P2 + 41 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NH3 S + 41 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NH3 CLA + 41 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NH3 POT + 42 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN1 + 42 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN2 + 42 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN2B + 42 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN2G + 42 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN3 + 42 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN3A + 42 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN3G + 42 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN4 + 42 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NR1 + 42 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NR2 + 42 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN1 O + 42 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 OC + 42 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 ON1 + 42 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 ON1C + 42 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN1 ON2 + 42 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 ON3 + 42 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN1 ON5 + 42 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN1 ON6 + 42 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN1 OT + 42 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN1 P2 + 42 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN1 S + 42 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN1 CLA + 42 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN1 POT + 43 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN2 + 43 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN2B + 43 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN2G + 43 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN3 + 43 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN3A + 43 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN3G + 43 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN4 + 43 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NR1 + 43 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NR2 + 43 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN2 O + 43 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 OC + 43 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 ON1 + 43 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 ON1C + 43 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2 ON2 + 43 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 ON3 + 43 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2 ON5 + 43 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2 ON6 + 43 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN2 OT + 43 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN2 P2 + 43 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN2 S + 43 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN2 CLA + 43 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN2 POT + 44 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN2B + 44 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN2G + 44 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN3 + 44 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN3A + 44 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN3G + 44 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN4 + 44 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NR1 + 44 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NR2 + 44 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN2B O + 44 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B OC + 44 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B ON1 + 44 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B ON1C + 44 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2B ON2 + 44 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B ON3 + 44 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2B ON5 + 44 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2B ON6 + 44 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN2B OT + 44 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN2B P2 + 44 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN2B S + 44 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN2B CLA + 44 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN2B POT + 45 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN2G + 45 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN3 + 45 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN3A + 45 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN3G + 45 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN4 + 45 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NR1 + 45 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NR2 + 45 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN2G O + 45 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G OC + 45 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G ON1 + 45 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G ON1C + 45 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2G ON2 + 45 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G ON3 + 45 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2G ON5 + 45 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2G ON6 + 45 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN2G OT + 45 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN2G P2 + 45 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN2G S + 45 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN2G CLA + 45 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN2G POT + 46 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN3 + 46 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN3A + 46 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN3G + 46 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN4 + 46 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NR1 + 46 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NR2 + 46 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN3 O + 46 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 OC + 46 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 ON1 + 46 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 ON1C + 46 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3 ON2 + 46 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 ON3 + 46 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3 ON5 + 46 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3 ON6 + 46 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN3 OT + 46 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN3 P2 + 46 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN3 S + 46 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN3 CLA + 46 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN3 POT + 47 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NN3A + 47 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NN3G + 47 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NN4 + 47 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NR1 + 47 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NR2 + 47 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN3A O + 47 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A OC + 47 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A ON1 + 47 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A ON1C + 47 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3A ON2 + 47 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A ON3 + 47 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3A ON5 + 47 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3A ON6 + 47 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN3A OT + 47 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN3A P2 + 47 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN3A S + 47 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN3A CLA + 47 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN3A POT + 48 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NN3G + 48 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NN4 + 48 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NR1 + 48 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NR2 + 48 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN3G O + 48 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G OC + 48 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G ON1 + 48 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G ON1C + 48 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3G ON2 + 48 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G ON3 + 48 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3G ON5 + 48 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3G ON6 + 48 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN3G OT + 48 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN3G P2 + 48 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN3G S + 48 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN3G CLA + 48 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN3G POT + 49 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN4 NN4 + 49 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN4 NR1 + 49 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN4 NR2 + 49 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN4 O + 49 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 OC + 49 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 ON1 + 49 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 ON1C + 49 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN4 ON2 + 49 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 ON3 + 49 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN4 ON5 + 49 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN4 ON6 + 49 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN4 OT + 49 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN4 P2 + 49 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN4 S + 49 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN4 CLA + 49 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN4 POT + 50 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NR1 NR1 + 50 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NR1 NR2 + 50 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NR1 O + 50 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 OC + 50 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 ON1 + 50 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 ON1C + 50 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR1 ON2 + 50 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 ON3 + 50 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR1 ON5 + 50 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR1 ON6 + 50 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NR1 OT + 50 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NR1 P2 + 50 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NR1 S + 50 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NR1 CLA + 50 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NR1 POT + 51 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NR2 NR2 + 51 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NR2 O + 51 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 OC + 51 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 ON1 + 51 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 ON1C + 51 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR2 ON2 + 51 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 ON3 + 51 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR2 ON5 + 51 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR2 ON6 + 51 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NR2 OT + 51 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NR2 P2 + 51 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NR2 S + 51 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NR2 CLA + 51 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NR2 POT + 52 52 0.12000000000000 3.02905564167715 0.12000000000000 2.49451641079295 # O O + 52 53 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O OC + 52 54 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O ON1 + 52 55 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O ON1C + 52 56 0.13509996299037 3.09141855194698 0.13509996299037 2.82414893650488 # O ON2 + 52 57 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O ON3 + 52 58 0.13509996299037 3.09141855194698 0.13509996299037 2.82414893650488 # O ON5 + 52 59 0.13509996299037 3.09141855194698 0.13509996299037 2.82414893650488 # O ON6 + 52 60 0.13509996299037 3.08981493425432 0.13509996299037 2.82254531881222 # O OT + 52 61 0.26495282598984 3.42996006484031 0.26495282598984 3.16269044939820 # O P2 + 52 62 0.23237900077244 3.29632525711926 0.23237900077244 3.02905564167715 # O S + 52 63 0.13416407864999 3.53686791101715 0.13416407864999 3.26959829557505 # O CLA + 52 64 0.10217631819556 3.08585043495860 0.10217631819556 2.81858081951650 # O POT + 53 53 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC OC + 53 54 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC ON1 + 53 55 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC ON1C + 53 56 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # OC ON2 + 53 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC ON3 + 53 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # OC ON5 + 53 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # OC ON6 + 53 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # OC OT + 53 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # OC P2 + 53 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # OC S + 53 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # OC CLA + 53 64 0.10220000000000 3.13952708272656 0.10220000000000 3.13952708272656 # OC POT + 54 54 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1 ON1 + 54 55 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1 ON1C + 54 56 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1 ON2 + 54 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1 ON3 + 54 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1 ON5 + 54 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1 ON6 + 54 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # ON1 OT + 54 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # ON1 P2 + 54 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # ON1 S + 54 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # ON1 CLA + 54 64 0.10217631819556 3.08585043495860 0.10217631819556 3.08585043495860 # ON1 POT + 55 55 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1C ON1C + 55 56 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1C ON2 + 55 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1C ON3 + 55 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1C ON5 + 55 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1C ON6 + 55 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # ON1C OT + 55 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # ON1C P2 + 55 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # ON1C S + 55 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # ON1C CLA + 55 64 0.10217631819556 3.08585043495860 0.10217631819556 3.08585043495860 # ON1C POT + 56 56 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON2 ON2 + 56 57 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON2 ON3 + 56 58 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON2 ON5 + 56 59 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON2 ON6 + 56 60 0.15210000000000 3.15217784452415 0.15210000000000 3.15217784452415 # ON2 OT + 56 61 0.29829264154518 3.49232297511013 0.29829264154518 3.49232297511013 # ON2 P2 + 56 62 0.26161995336748 3.35868816738908 0.26161995336748 3.35868816738908 # ON2 S + 56 63 0.15104635050209 3.59923082128697 0.15104635050209 3.59923082128697 # ON2 CLA + 56 64 0.11503347338927 3.14821334522842 0.11503347338927 3.14821334522842 # ON2 POT + 57 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON3 ON3 + 57 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON3 ON5 + 57 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON3 ON6 + 57 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # ON3 OT + 57 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # ON3 P2 + 57 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # ON3 S + 57 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # ON3 CLA + 57 64 0.10217631819556 3.08585043495860 0.10217631819556 3.08585043495860 # ON3 POT + 58 58 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON5 ON5 + 58 59 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON5 ON6 + 58 60 0.15210000000000 3.15217784452415 0.15210000000000 3.15217784452415 # ON5 OT + 58 61 0.29829264154518 3.49232297511013 0.29829264154518 3.49232297511013 # ON5 P2 + 58 62 0.26161995336748 3.35868816738908 0.26161995336748 3.35868816738908 # ON5 S + 58 63 0.15104635050209 3.59923082128697 0.15104635050209 3.59923082128697 # ON5 CLA + 58 64 0.11503347338927 3.14821334522842 0.11503347338927 3.14821334522842 # ON5 POT + 59 59 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON6 ON6 + 59 60 0.15210000000000 3.15217784452415 0.15210000000000 3.15217784452415 # ON6 OT + 59 61 0.29829264154518 3.49232297511013 0.29829264154518 3.49232297511013 # ON6 P2 + 59 62 0.26161995336748 3.35868816738908 0.26161995336748 3.35868816738908 # ON6 S + 59 63 0.15104635050209 3.59923082128697 0.15104635050209 3.59923082128697 # ON6 CLA + 59 64 0.11503347338927 3.14821334522842 0.11503347338927 3.14821334522842 # ON6 POT + 60 60 0.15210000000000 3.15057422683150 0.15210000000000 3.15057422683150 # OT OT + 60 61 0.29829264154518 3.49071935741748 0.29829264154518 3.49071935741748 # OT P2 + 60 62 0.26161995336748 3.35708454969643 0.26161995336748 3.35708454969643 # OT S + 60 63 0.15104635050209 3.59762720359432 0.15104635050209 3.59762720359432 # OT CLA + 60 64 0.11503347338927 3.14660972753577 0.11503347338927 3.14660972753577 # OT POT + 61 61 0.58500000000000 3.83086448800346 0.58500000000000 3.83086448800346 # P2 P2 + 61 62 0.51307894129461 3.69722968028241 0.51307894129461 3.69722968028241 # P2 S + 61 63 0.29622626487197 3.93777233418030 0.29622626487197 3.93777233418030 # P2 CLA + 61 64 0.22559920212625 3.48675485812175 0.22559920212625 3.48675485812175 # P2 POT + 62 62 0.45000000000000 3.56359487256136 0.45000000000000 3.56359487256136 # S S + 62 63 0.25980762113533 3.80413752645925 0.25980762113533 3.80413752645925 # S CLA + 62 64 0.19786358937409 3.35312005040070 0.19786358937409 3.35312005040070 # S POT + 63 63 0.15000000000000 4.04468018035714 0.15000000000000 4.04468018035714 # CLA CLA + 63 64 0.11420000000000 3.63575766873072 0.11420000000000 3.63575766873072 # CLA POT + 64 64 0.08700000000000 3.14264522824005 0.08700000000000 3.14264522824005 # POT POT + +Atoms + + 1 1 41 -0.300 5.6246502864 -8.2845474802 -0.3848277451 # PROA-1-VAL-N-NH3 + 2 1 7 0.330 5.0522307840 -9.1205426324 -0.1373708975 # PROA-1-VAL-HT1-HC + 3 1 7 0.330 6.6160805581 -8.5921288879 -0.3440103477 # PROA-1-VAL-HT2-HC + 4 1 7 0.330 5.3918075739 -8.0578230046 -1.3778137934 # PROA-1-VAL-HT3-HC + 5 1 34 0.210 5.4114322565 -7.1226407265 0.4961857436 # PROA-1-VAL-CA-CT1 + 6 1 5 0.100 5.6101897355 -7.4518051265 1.5015088342 # PROA-1-VAL-HA-HB1 + 7 1 34 -0.090 6.3839028294 -5.9919227694 0.1169775074 # PROA-1-VAL-CB-CT1 + 8 1 2 0.090 7.4134263346 -6.4352812698 0.0822701479 # PROA-1-VAL-HB-HA1 + 9 1 37 -0.270 6.0772108030 -5.4199193292 -1.2582363179 # PROA-1-VAL-CG1-CT3 + 10 1 4 0.090 5.1511419834 -4.8029326976 -1.2514291414 # PROA-1-VAL-HG11-HA3 + 11 1 4 0.090 5.9501328998 -6.2163676825 -2.0194702756 # PROA-1-VAL-HG12-HA3 + 12 1 4 0.090 6.9169204560 -4.7714953511 -1.5593046156 # PROA-1-VAL-HG13-HA3 + 13 1 37 -0.270 6.4352556251 -4.8858841562 1.1653798521 # PROA-1-VAL-CG2-CT3 + 14 1 4 0.090 6.5377220557 -5.3112374679 2.1871572785 # PROA-1-VAL-HG21-HA3 + 15 1 4 0.090 5.5311341111 -4.2420821665 1.1207096690 # PROA-1-VAL-HG22-HA3 + 16 1 4 0.090 7.3250858403 -4.2401184137 0.9964475716 # PROA-1-VAL-HG23-HA3 + 17 1 19 0.510 3.9453579771 -6.7126811270 0.4612381549 # PROA-1-VAL-C-C + 18 1 52 -0.510 3.1732257686 -7.1942356642 -0.3714869380 # PROA-1-VAL-O-O + 19 2 39 -0.470 3.5227891979 -5.9836626944 1.4937936023 # PROA-2-LYS-N-NH1 + 20 2 1 0.310 4.1549376740 -5.5375807443 2.1208306469 # PROA-2-LYS-HN-H + 21 2 34 0.070 2.1024492702 -5.8370971363 1.7918053924 # PROA-2-LYS-CA-CT1 + 22 2 5 0.090 1.5010410532 -6.3903389822 1.0837075507 # PROA-2-LYS-HA-HB1 + 23 2 35 -0.180 1.7599006114 -6.3317488872 3.1965530786 # PROA-2-LYS-CB-CT2 + 24 2 3 0.090 1.8150908092 -7.4397869531 3.1458883326 # PROA-2-LYS-HB1-HA2 + 25 2 3 0.090 0.6958347652 -6.0882365642 3.4363613319 # PROA-2-LYS-HB2-HA2 + 26 2 35 -0.180 2.6621428917 -5.7719384255 4.2947539321 # PROA-2-LYS-CG-CT2 + 27 2 3 0.090 2.5109407468 -4.6701469204 4.3267423374 # PROA-2-LYS-HG1-HA2 + 28 2 3 0.090 3.7372631332 -5.9345435423 4.0640257190 # PROA-2-LYS-HG2-HA2 + 29 2 35 -0.180 2.3487351601 -6.3343025280 5.6687958565 # PROA-2-LYS-CD-CT2 + 30 2 3 0.090 1.3588824018 -5.9393695353 5.9946530422 # PROA-2-LYS-HD1-HA2 + 31 2 3 0.090 3.0983854924 -5.9713647616 6.4032174631 # PROA-2-LYS-HD2-HA2 + 32 2 35 0.210 2.3297906231 -7.8068959264 5.7453189735 # PROA-2-LYS-CE-CT2 + 33 2 3 0.050 1.3742470343 -8.2153675003 5.3362057521 # PROA-2-LYS-HE1-HA2 + 34 2 3 0.050 2.4156354051 -8.1484584520 6.8031462111 # PROA-2-LYS-HE2-HA2 + 35 2 41 -0.300 3.4288407227 -8.4140819286 4.9845279133 # PROA-2-LYS-NZ-NH3 + 36 2 7 0.330 4.3524327224 -8.0014745674 5.2509949171 # PROA-2-LYS-HZ1-HC + 37 2 7 0.330 3.3174261365 -8.2234574486 3.9731983529 # PROA-2-LYS-HZ2-HC + 38 2 7 0.330 3.4755247394 -9.4444384485 5.1362745649 # PROA-2-LYS-HZ3-HC + 39 2 19 0.510 1.6759155247 -4.3777175201 1.6577714431 # PROA-2-LYS-C-C + 40 2 52 -0.510 2.2882144917 -3.4866881063 2.2520984228 # PROA-2-LYS-O-O + 41 3 39 -0.470 0.4682752428 -4.1871049210 1.1371009268 # PROA-3-CYS-N-NH1 + 42 3 1 0.310 -0.0938861143 -4.9591992571 0.8331048861 # PROA-3-CYS-HN-H + 43 3 34 0.070 -0.2304443402 -2.9046454522 1.2505101654 # PROA-3-CYS-CA-CT1 + 44 3 5 0.090 0.4138676986 -2.1452275178 0.8283605967 # PROA-3-CYS-HA-HB1 + 45 3 35 -0.110 -1.5355169660 -2.9549691970 0.4638666871 # PROA-3-CYS-CB-CT2 + 46 3 3 0.090 -2.2165934633 -3.6723345158 0.9773164204 # PROA-3-CYS-HB1-HA2 + 47 3 3 0.090 -1.3701621907 -3.4239267858 -0.5253030161 # PROA-3-CYS-HB2-HA2 + 48 3 62 -0.230 -2.3924402413 -1.3751530699 0.2678577468 # PROA-3-CYS-SG-S + 49 3 17 0.160 -3.3278010241 -1.8559848435 -0.5390671580 # PROA-3-CYS-HG1-HS + 50 3 19 0.510 -0.4700358727 -2.5750777803 2.7237280880 # PROA-3-CYS-C-C + 51 3 52 -0.510 -1.1052702841 -3.3652757590 3.4351529940 # PROA-3-CYS-O-O + 52 4 39 -0.470 -0.4606080366 -1.2600336023 3.0035779154 # PROA-4-PHE-N-NH1 + 53 4 1 0.310 -0.0607124302 -0.6194840453 2.3536292015 # PROA-4-PHE-HN-H + 54 4 34 0.070 -0.5800364588 -0.8162071300 4.3882760466 # PROA-4-PHE-CA-CT1 + 55 4 5 0.090 -0.8952745421 -1.6385398537 5.0153556503 # PROA-4-PHE-HA-HB1 + 56 4 35 -0.180 0.7224195584 -0.1941527935 4.9519166465 # PROA-4-PHE-CB-CT2 + 57 4 3 0.090 0.5189442397 0.4612576283 5.8291770238 # PROA-4-PHE-HB1-HA2 + 58 4 3 0.090 1.2326095188 0.4173333304 4.1812334506 # PROA-4-PHE-HB2-HA2 + 59 4 20 0.000 1.6812007091 -1.2337910676 5.4558977612 # PROA-4-PHE-CG-CA + 60 4 20 -0.115 1.2019218820 -2.1468400748 6.4000875282 # PROA-4-PHE-CD1-CA + 61 4 14 0.115 0.1963558786 -2.0441271861 6.7849844374 # PROA-4-PHE-HD1-HP + 62 4 20 -0.115 1.9812719686 -3.2151997199 6.8155837513 # PROA-4-PHE-CE1-CA + 63 4 14 0.115 1.6056603111 -3.9141326346 7.5480785493 # PROA-4-PHE-HE1-HP + 64 4 20 -0.115 3.2900717267 -3.3353235159 6.3417151336 # PROA-4-PHE-CZ-CA + 65 4 14 0.115 3.9353259487 -4.0907877459 6.7462411412 # PROA-4-PHE-HZ-HP + 66 4 20 -0.115 3.0045053439 -1.3296044403 5.0245804287 # PROA-4-PHE-CD2-CA + 67 4 14 0.115 3.4128926211 -0.4866003849 4.5118046358 # PROA-4-PHE-HD2-HP + 68 4 20 -0.115 3.8231995136 -2.3745789524 5.4649599530 # PROA-4-PHE-CE2-CA + 69 4 14 0.115 4.8602869974 -2.4153351761 5.1714511119 # PROA-4-PHE-HE2-HP + 70 4 19 0.510 -1.7237825141 0.1750874202 4.5547364792 # PROA-4-PHE-C-C + 71 4 52 -0.510 -2.3473242160 0.2107361731 5.6322070879 # PROA-4-PHE-O-O + 72 5 39 -0.470 -2.2545284611 0.6444467412 3.4281449084 # PROA-5-ASN-N-NH1 + 73 5 1 0.310 -1.7745899746 0.5192002427 2.5678047738 # PROA-5-ASN-HN-H + 74 5 34 0.070 -3.5616152336 1.2916302540 3.3945343436 # PROA-5-ASN-CA-CT1 + 75 5 5 0.090 -3.5438630802 2.1201268578 4.0917331411 # PROA-5-ASN-HA-HB1 + 76 5 35 -0.180 -3.8585975262 1.8467097541 1.9961623379 # PROA-5-ASN-CB-CT2 + 77 5 3 0.090 -3.8299490113 1.0491465191 1.2352992204 # PROA-5-ASN-HB1-HA2 + 78 5 3 0.090 -3.0786178282 2.6093085090 1.7800687665 # PROA-5-ASN-HB2-HA2 + 79 5 21 0.550 -5.1649731814 2.6126202051 1.9237135387 # PROA-5-ASN-CG-CC + 80 5 52 -0.550 -5.1680568660 3.8472597863 1.7840260464 # PROA-5-ASN-OD1-O + 81 5 40 -0.620 -6.2680795258 1.9196187677 2.2188768843 # PROA-5-ASN-ND2-NH2 + 82 5 1 0.320 -7.1082972255 2.4498506831 2.2957678226 # PROA-5-ASN-HD21-H + 83 5 1 0.300 -6.2318335226 0.9374531121 2.3679550576 # PROA-5-ASN-HD22-H + 84 5 19 0.510 -4.6388066931 0.3349102219 3.9022698454 # PROA-5-ASN-C-C + 85 5 52 -0.510 -5.3207126939 0.6210992419 4.8847921356 # PROA-5-ASN-O-O + 86 6 39 -0.470 -4.5476065413 -0.9149805822 3.4275609767 # PROA-6-CYS-N-NH1 + 87 6 1 0.310 -3.8486799127 -1.1589514573 2.7646835687 # PROA-6-CYS-HN-H + 88 6 34 0.070 -5.5272478421 -1.9178605083 3.8066332330 # PROA-6-CYS-CA-CT1 + 89 6 5 0.090 -6.2769826171 -1.4715439959 4.4478575628 # PROA-6-CYS-HA-HB1 + 90 6 35 -0.110 -6.2976533918 -2.4682329658 2.6214381237 # PROA-6-CYS-CB-CT2 + 91 6 3 0.090 -6.8364541050 -1.6190971314 2.1444076321 # PROA-6-CYS-HB1-HA2 + 92 6 3 0.090 -7.0944713244 -3.1491307751 2.9939222085 # PROA-6-CYS-HB2-HA2 + 93 6 62 -0.230 -5.3213909789 -3.3334303557 1.3738788354 # PROA-6-CYS-SG-S + 94 6 17 0.160 -5.3348463993 -2.3858057777 0.4429874073 # PROA-6-CYS-HG1-HS + 95 6 19 0.510 -4.9127660271 -3.0026604308 4.6746437325 # PROA-6-CYS-C-C + 96 6 52 -0.510 -5.5352096300 -3.4822812078 5.6277113437 # PROA-6-CYS-O-O + 97 7 39 -0.470 -3.7988257330 -3.5577498708 4.1943971969 # PROA-7-GLY-N-NH1 + 98 7 1 0.310 -3.3076377666 -3.1759051659 3.4170603430 # PROA-7-GLY-HN-H + 99 7 35 -0.020 -3.1215247377 -4.6302796824 4.9089111330 # PROA-7-GLY-CA-CT2 + 100 7 6 0.090 -3.6572212677 -4.8915852893 5.8101372037 # PROA-7-GLY-HA1-HB2 + 101 7 6 0.090 -2.1137183653 -4.3528430495 5.1577498457 # PROA-7-GLY-HA2-HB2 + 102 7 19 0.510 -3.0937123725 -5.9046621114 4.0780869054 # PROA-7-GLY-C-C + 103 7 52 -0.510 -2.8582793109 -6.9968165930 4.5920974712 # PROA-7-GLY-O-O + 104 8 39 -0.470 -3.5277234533 -5.7757392614 2.8236267503 # PROA-8-LYS-N-NH1 + 105 8 1 0.310 -3.8542982649 -4.9010899921 2.4848344913 # PROA-8-LYS-HN-H + 106 8 34 0.070 -3.5191530887 -6.9074324257 1.9052438614 # PROA-8-LYS-CA-CT1 + 107 8 5 0.090 -3.6043661330 -7.8341166900 2.4589089840 # PROA-8-LYS-HA-HB1 + 108 8 35 -0.180 -4.6703094435 -6.8321447723 0.8996128077 # PROA-8-LYS-CB-CT2 + 109 8 3 0.090 -4.5076487697 -7.6012959989 0.1096709187 # PROA-8-LYS-HB1-HA2 + 110 8 3 0.090 -4.6599179111 -5.8572780000 0.3657141423 # PROA-8-LYS-HB2-HA2 + 111 8 35 -0.180 -6.0482122858 -7.0764924138 1.5147412391 # PROA-8-LYS-CG-CT2 + 112 8 3 0.090 -6.5591566295 -6.0954615293 1.6639752113 # PROA-8-LYS-HG1-HA2 + 113 8 3 0.090 -5.9064388218 -7.5003461830 2.5373486913 # PROA-8-LYS-HG2-HA2 + 114 8 35 -0.180 -6.9180841328 -7.9978822463 0.6833858720 # PROA-8-LYS-CD-CT2 + 115 8 3 0.090 -6.3602438238 -8.3096648234 -0.2340903514 # PROA-8-LYS-HD1-HA2 + 116 8 3 0.090 -7.7782747994 -7.4109849771 0.2760803363 # PROA-8-LYS-HD2-HA2 + 117 8 35 0.210 -7.3490529989 -9.2291735359 1.3710351988 # PROA-8-LYS-CE-CT2 + 118 8 3 0.050 -6.6592286213 -9.5129608456 2.1990902039 # PROA-8-LYS-HE1-HA2 + 119 8 3 0.050 -7.3737180379 -10.0862942661 0.6531687805 # PROA-8-LYS-HE2-HA2 + 120 8 41 -0.300 -8.7062316157 -9.1081641435 1.9193598556 # PROA-8-LYS-NZ-NH3 + 121 8 7 0.330 -9.4111476816 -9.0688774261 1.1583347807 # PROA-8-LYS-HZ1-HC + 122 8 7 0.330 -8.7830030822 -8.2657070247 2.5196117305 # PROA-8-LYS-HZ2-HC + 123 8 7 0.330 -8.9096222752 -9.9612139075 2.5134695317 # PROA-8-LYS-HZ3-HC + 124 8 19 0.510 -2.1984214145 -6.9659022133 1.1457926591 # PROA-8-LYS-C-C + 125 8 52 -0.510 -1.3092953960 -6.1396299091 1.3615865486 # PROA-8-LYS-O-O + 126 9 39 -0.470 -1.9923296751 -8.0801697452 0.4501375274 # PROA-9-GLU-N-NH1 + 127 9 1 0.310 -2.6893705762 -8.7762876722 0.3190058364 # PROA-9-GLU-HN-H + 128 9 34 0.070 -0.7139374718 -8.3580475839 -0.1849453658 # PROA-9-GLU-CA-CT1 + 129 9 5 0.090 0.0876746412 -7.8955591476 0.3724962448 # PROA-9-GLU-HA-HB1 + 130 9 36 -0.180 -0.5144165268 -9.8796222807 -0.1762946705 # PROA-9-GLU-CB-CT2A + 131 9 3 0.090 -0.6008465089 -10.1626628218 0.9074068777 # PROA-9-GLU-HB1-HA2 + 132 9 3 0.090 0.5749211972 -10.0340814751 -0.4084791887 # PROA-9-GLU-HB2-HA2 + 133 9 35 -0.280 -1.2903833596 -10.7980794785 -0.9301758615 # PROA-9-GLU-CG-CT2 + 134 9 3 0.090 -2.2017616918 -10.3120495902 -1.3538511323 # PROA-9-GLU-HG1-HA2 + 135 9 3 0.090 -1.6813570013 -11.6009131465 -0.2529596791 # PROA-9-GLU-HG2-HA2 + 136 9 21 0.620 -0.6128901938 -11.4886858042 -2.0764637456 # PROA-9-GLU-CD-CC + 137 9 53 -0.760 -0.4165593351 -10.9730027451 -3.1643328446 # PROA-9-GLU-OE1-OC + 138 9 53 -0.760 -0.3789375117 -12.6922954523 -1.8315638528 # PROA-9-GLU-OE2-OC + 139 9 19 0.510 -0.6964792418 -7.8090211413 -1.6096331125 # PROA-9-GLU-C-C + 140 9 52 -0.510 -1.5901946730 -8.1020398954 -2.4064447201 # PROA-9-GLU-O-O + 141 10 39 -0.470 0.4355664891 -7.2161926786 -1.9815159932 # PROA-10-GLY-N-NH1 + 142 10 1 0.310 1.1964431822 -7.0781278715 -1.3484573441 # PROA-10-GLY-HN-H + 143 10 35 -0.020 0.7293582521 -6.9501926042 -3.3844815524 # PROA-10-GLY-CA-CT2 + 144 10 6 0.090 -0.0425950716 -7.3230821243 -4.0448943201 # PROA-10-GLY-HA1-HB2 + 145 10 6 0.090 1.6962205162 -7.3826417928 -3.6001798980 # PROA-10-GLY-HA2-HB2 + 146 10 19 0.510 0.8606943725 -5.4472286903 -3.6259008906 # PROA-10-GLY-C-C + 147 10 52 -0.510 1.8475707821 -4.9969081485 -4.2181275041 # PROA-10-GLY-O-O + 148 11 39 -0.470 -0.2503813658 -4.7355342475 -3.4432407583 # PROA-11-HSD-N-NH1 + 149 11 1 0.310 -1.0283459686 -5.1410109814 -2.9760381243 # PROA-11-HSD-HN-H + 150 11 34 0.070 -0.4166261924 -3.4159469540 -4.0496705006 # PROA-11-HSD-CA-CT1 + 151 11 5 0.090 0.3212563549 -3.2906555117 -4.8332629772 # PROA-11-HSD-HA-HB1 + 152 11 35 -0.090 -1.8048307270 -3.2002144384 -4.6949345176 # PROA-11-HSD-CB-CT2 + 153 11 3 0.090 -1.9768117833 -4.0179564569 -5.4315356767 # PROA-11-HSD-HB1-HA2 + 154 11 3 0.090 -1.8271845012 -2.2518532208 -5.2671547229 # PROA-11-HSD-HB2-HA2 + 155 11 50 -0.360 -3.6378302582 -4.3213260725 -3.3400487576 # PROA-11-HSD-ND1-NR1 + 156 11 1 0.320 -3.5965811105 -5.2063626913 -3.8167395956 # PROA-11-HSD-HD1-H + 157 11 32 -0.050 -2.9273253515 -3.2042179592 -3.6999240705 # PROA-11-HSD-CG-CPH1 + 158 11 33 0.250 -4.3849137667 -4.0417149837 -2.2806003774 # PROA-11-HSD-CE1-CPH2 + 159 11 15 0.130 -5.0423701826 -4.7519750194 -1.7739875891 # PROA-11-HSD-HE1-HR1 + 160 11 51 -0.700 -4.1551830483 -2.7979981934 -1.9131261025 # PROA-11-HSD-NE2-NR2 + 161 11 32 0.220 -3.3128302484 -2.2261442713 -2.8368169882 # PROA-11-HSD-CD2-CPH1 + 162 11 16 0.100 -3.0108323869 -1.1945052153 -2.7587045476 # PROA-11-HSD-HD2-HR3 + 163 11 19 0.510 -0.1484978199 -2.3195987093 -3.0250682839 # PROA-11-HSD-C-C + 164 11 52 -0.510 0.2474973469 -2.5958487497 -1.8913329783 # PROA-11-HSD-O-O + 165 12 39 -0.470 -0.1167578650 -1.0836661502 -3.5134772156 # PROA-12-ILE-N-NH1 + 166 12 1 0.310 -0.3489152761 -0.8823053907 -4.4613685369 # PROA-12-ILE-HN-H + 167 12 34 0.070 0.3394045075 0.0489687691 -2.7133465830 # PROA-12-ILE-CA-CT1 + 168 12 5 0.090 1.0396377540 -0.3129391571 -1.9939728264 # PROA-12-ILE-HA-HB1 + 169 12 34 -0.090 0.9975828566 1.1302435849 -3.6515331495 # PROA-12-ILE-CB-CT1 + 170 12 2 0.090 1.8294866057 0.7398756449 -4.2631821447 # PROA-12-ILE-HB-HA1 + 171 12 37 -0.270 0.0281053225 1.6483705816 -4.7384976045 # PROA-12-ILE-CG2-CT3 + 172 12 4 0.090 -0.9612722976 1.7981463917 -4.3298430807 # PROA-12-ILE-HG21-HA3 + 173 12 4 0.090 -0.0240134354 0.9102361600 -5.5683963122 # PROA-12-ILE-HG22-HA3 + 174 12 4 0.090 0.4096397686 2.5977046269 -5.1747678777 # PROA-12-ILE-HG23-HA3 + 175 12 35 -0.180 1.5768169700 2.2792479701 -2.7916414327 # PROA-12-ILE-CG1-CT2 + 176 12 3 0.090 1.4498210976 2.2025899132 -1.7060258587 # PROA-12-ILE-HG11-HA2 + 177 12 3 0.090 1.1126194925 3.2140982408 -3.1495943163 # PROA-12-ILE-HG12-HA2 + 178 12 37 -0.270 3.1017345530 2.4981463378 -2.9477883825 # PROA-12-ILE-CD-CT3 + 179 12 4 0.090 3.3156389874 2.9276279264 -3.9528679772 # PROA-12-ILE-HD1-HA3 + 180 12 4 0.090 3.6733318860 1.5570924092 -2.8759054674 # PROA-12-ILE-HD2-HA3 + 181 12 4 0.090 3.4810562912 3.2231290702 -2.1936322961 # PROA-12-ILE-HD3-HA3 + 182 12 19 0.510 -0.8311459844 0.6217608210 -1.9168518806 # PROA-12-ILE-C-C + 183 12 52 -0.510 -1.9059201328 0.8651234668 -2.4910949935 # PROA-12-ILE-O-O + 184 13 39 -0.470 -0.4777700094 1.2776464840 -0.8272145935 # PROA-13-ALA-N-NH1 + 185 13 1 0.310 0.4203518683 1.1524156164 -0.4171254525 # PROA-13-ALA-HN-H + 186 13 34 0.070 -1.3061518726 2.2989809585 -0.1911702713 # PROA-13-ALA-CA-CT1 + 187 13 5 0.090 -2.1381672190 1.7773811341 0.2292626663 # PROA-13-ALA-HA-HB1 + 188 13 37 -0.270 -0.3960406998 2.9704180634 0.8460258853 # PROA-13-ALA-CB-CT3 + 189 13 4 0.090 0.3759931018 3.6228079925 0.3822502628 # PROA-13-ALA-HB1-HA3 + 190 13 4 0.090 0.1517562049 2.1601966955 1.3664164838 # PROA-13-ALA-HB2-HA3 + 191 13 4 0.090 -1.0195820665 3.5925506153 1.5195019615 # PROA-13-ALA-HB3-HA3 + 192 13 19 0.510 -1.8408174100 3.3256166961 -1.1690183299 # PROA-13-ALA-C-C + 193 13 52 -0.510 -3.0465389367 3.5695964676 -1.2514226448 # PROA-13-ALA-O-O + 194 14 39 -0.470 -0.9343902858 3.9165546204 -1.9514991528 # PROA-14-ARG-N-NH1 + 195 14 1 0.310 0.0308898079 3.6868203290 -1.8846754832 # PROA-14-ARG-HN-H + 196 14 34 0.070 -1.2769513379 5.1028175067 -2.7315871544 # PROA-14-ARG-CA-CT1 + 197 14 5 0.090 -1.6516647042 5.8399283169 -2.0320572490 # PROA-14-ARG-HA-HB1 + 198 14 35 -0.180 -0.0540014433 5.6608357626 -3.4705635961 # PROA-14-ARG-CB-CT2 + 199 14 3 0.090 -0.0314989174 5.3856007370 -4.5470213512 # PROA-14-ARG-HB1-HA2 + 200 14 3 0.090 0.8678613414 5.2199924899 -3.0225279564 # PROA-14-ARG-HB2-HA2 + 201 14 35 -0.180 0.1634171051 7.1586565967 -3.2983546418 # PROA-14-ARG-CG-CT2 + 202 14 3 0.090 1.0301535621 7.4496975507 -3.9329727138 # PROA-14-ARG-HG1-HA2 + 203 14 3 0.090 0.4413383528 7.3917764672 -2.2409814334 # PROA-14-ARG-HG2-HA2 + 204 14 35 0.200 -1.0482432249 7.9392761816 -3.6781365640 # PROA-14-ARG-CD-CT2 + 205 14 3 0.090 -1.8014539114 7.8783324769 -2.8555303901 # PROA-14-ARG-HD1-HA2 + 206 14 3 0.090 -1.5319257784 7.5203387571 -4.5789260339 # PROA-14-ARG-HD2-HA2 + 207 14 38 -0.700 -0.7528049594 9.3518610906 -3.8725333391 # PROA-14-ARG-NE-NC2 + 208 14 7 0.440 -0.5438998237 9.9098174123 -3.0668182388 # PROA-14-ARG-HE-HC + 209 14 19 0.640 -0.7301271542 9.9337876363 -5.0732448834 # PROA-14-ARG-CZ-C + 210 14 38 -0.800 -0.7668078326 9.2189347725 -6.1936711018 # PROA-14-ARG-NH1-NC2 + 211 14 7 0.460 -0.8697047410 8.2301173348 -6.1309718210 # PROA-14-ARG-HH11-HC + 212 14 7 0.460 -0.8487273203 9.6888798527 -7.0618678639 # PROA-14-ARG-HH12-HC + 213 14 38 -0.800 -0.6057402405 11.2597173606 -5.1519294550 # PROA-14-ARG-NH2-NC2 + 214 14 7 0.460 -0.4387240087 11.7709229346 -4.3133978232 # PROA-14-ARG-HH21-HC + 215 14 7 0.460 -0.4963899091 11.7272015340 -6.0202446539 # PROA-14-ARG-HH22-HC + 216 14 19 0.510 -2.3879628008 4.7949275456 -3.7264802648 # PROA-14-ARG-C-C + 217 14 52 -0.510 -2.9431640749 5.7003900622 -4.3534660512 # PROA-14-ARG-O-O + 218 15 39 -0.470 -2.4866951368 3.5121443866 -4.0757270154 # PROA-15-ASN-N-NH1 + 219 15 1 0.310 -1.9834842042 2.8191963756 -3.5637009605 # PROA-15-ASN-HN-H + 220 15 34 0.070 -3.3748974366 3.0870683122 -5.1555288517 # PROA-15-ASN-CA-CT1 + 221 15 5 0.090 -3.9348339663 3.9492068361 -5.4982956151 # PROA-15-ASN-HA-HB1 + 222 15 35 -0.180 -2.6089333047 2.6139908986 -6.3675134676 # PROA-15-ASN-CB-CT2 + 223 15 3 0.090 -1.5865792702 3.0427999426 -6.3884605432 # PROA-15-ASN-HB1-HA2 + 224 15 3 0.090 -3.1270832542 3.0273086570 -7.2600554804 # PROA-15-ASN-HB2-HA2 + 225 15 21 0.550 -2.5347998556 1.1290392033 -6.6167537019 # PROA-15-ASN-CG-CC + 226 15 52 -0.550 -2.4651333849 0.6817588664 -7.7786675899 # PROA-15-ASN-OD1-O + 227 15 40 -0.620 -2.5984071426 0.3323799717 -5.5521621456 # PROA-15-ASN-ND2-NH2 + 228 15 1 0.320 -2.7886423661 -0.6224214842 -5.7526198393 # PROA-15-ASN-HD21-H + 229 15 1 0.300 -2.7374041594 0.7191995336 -4.6435295667 # PROA-15-ASN-HD22-H + 230 15 19 0.510 -4.4735355650 2.1863448160 -4.6163540692 # PROA-15-ASN-C-C + 231 15 52 -0.510 -5.0246447848 1.3475160843 -5.3323359033 # PROA-15-ASN-O-O + 232 16 39 -0.470 -4.5654717771 2.1649417224 -3.2917444510 # PROA-16-CYS-N-NH1 + 233 16 1 0.310 -4.0382140004 2.8021247966 -2.7251032315 # PROA-16-CYS-HN-H + 234 16 34 0.070 -5.5738799111 1.3345946793 -2.6145164072 # PROA-16-CYS-CA-CT1 + 235 16 5 0.090 -5.4898943284 0.3281074705 -3.0029752107 # PROA-16-CYS-HA-HB1 + 236 16 35 -0.110 -5.2646872211 1.3450161195 -1.1134137212 # PROA-16-CYS-CB-CT2 + 237 16 3 0.090 -5.5221203895 2.3487107905 -0.7030329013 # PROA-16-CYS-HB1-HA2 + 238 16 3 0.090 -4.1583947892 1.2499265692 -1.0274018996 # PROA-16-CYS-HB2-HA2 + 239 16 62 -0.230 -6.0027517262 0.0131744343 -0.1614995907 # PROA-16-CYS-SG-S + 240 16 17 0.160 -5.4196859488 -0.9668855775 -0.8543540103 # PROA-16-CYS-HG1-HS + 241 16 19 0.510 -6.9583972831 1.8370532547 -2.9505045419 # PROA-16-CYS-C-C + 242 16 52 -0.510 -7.2170492063 2.2975465748 -4.0735980753 # PROA-16-CYS-O-O + 243 17 39 -0.470 -7.8908577321 1.6990084012 -2.0162636044 # PROA-17-ARG-N-NH1 + 244 17 1 0.310 -7.6315328614 1.3848116949 -1.1096945429 # PROA-17-ARG-HN-H + 245 17 34 0.070 -9.2889274707 2.0067089955 -2.2588297816 # PROA-17-ARG-CA-CT1 + 246 17 5 0.090 -9.3752842786 3.0701776096 -2.4335226908 # PROA-17-ARG-HA-HB1 + 247 17 35 -0.180 -9.8484084007 1.2322325392 -3.4623879678 # PROA-17-ARG-CB-CT2 + 248 17 3 0.090 -9.6399269601 0.1456834721 -3.3690744156 # PROA-17-ARG-HB1-HA2 + 249 17 3 0.090 -9.3156556638 1.5608001363 -4.3832841456 # PROA-17-ARG-HB2-HA2 + 250 17 35 -0.180 -11.3097374310 1.5194388130 -3.7736290665 # PROA-17-ARG-CG-CT2 + 251 17 3 0.090 -11.4123026486 1.6021301495 -4.8830437604 # PROA-17-ARG-HG1-HA2 + 252 17 3 0.090 -11.5901815303 2.5205460361 -3.3698937182 # PROA-17-ARG-HG2-HA2 + 253 17 35 0.200 -12.2078956016 0.4636426888 -3.2253841898 # PROA-17-ARG-CD-CT2 + 254 17 3 0.090 -12.8504025157 0.9224170396 -2.4381664898 # PROA-17-ARG-HD1-HA2 + 255 17 3 0.090 -11.6337216620 -0.3430340318 -2.7132117505 # PROA-17-ARG-HD2-HA2 + 256 17 38 -0.700 -13.0090575715 -0.1692620402 -4.2650957373 # PROA-17-ARG-NE-NC2 + 257 17 7 0.440 -12.6111419193 -0.9216596734 -4.7934980565 # PROA-17-ARG-HE-HC + 258 17 19 0.640 -14.3148469251 0.0583316818 -4.4225195657 # PROA-17-ARG-CZ-C + 259 17 38 -0.800 -14.9364329772 1.0285831947 -3.7586899326 # PROA-17-ARG-NH1-NC2 + 260 17 7 0.460 -14.3970557533 1.6018773864 -3.1514955863 # PROA-17-ARG-HH11-HC + 261 17 7 0.460 -15.9076259142 1.2142170231 -3.9215919746 # PROA-17-ARG-HH12-HC + 262 17 38 -0.800 -15.0001250443 -0.6692196242 -5.3034105898 # PROA-17-ARG-NH2-NC2 + 263 17 7 0.460 -14.7127498956 -1.6056788982 -5.4938644588 # PROA-17-ARG-HH21-HC + 264 17 7 0.460 -15.9400916949 -0.4281296096 -5.5234706484 # PROA-17-ARG-HH22-HC + 265 17 19 0.510 -10.1245510722 1.6945764924 -1.0187570026 # PROA-17-ARG-C-C + 266 17 52 -0.510 -10.9509086004 2.4998403982 -0.5926850868 # PROA-17-ARG-O-O + 267 18 39 -0.470 -9.7674900874 0.5989684002 -0.3551913605 # PROA-18-ALA-N-NH1 + 268 18 1 0.310 -9.1301155068 -0.0474104280 -0.7502569989 # PROA-18-ALA-HN-H + 269 18 34 0.070 -10.3463322798 0.2733497518 0.9411258122 # PROA-18-ALA-CA-CT1 + 270 18 5 0.090 -9.9278604715 -0.6693240307 1.2606999255 # PROA-18-ALA-HA-HB1 + 271 18 37 -0.270 -10.0201255515 1.3594853939 1.9582042444 # PROA-18-ALA-CB-CT3 + 272 18 4 0.090 -10.5570027788 2.3064507828 1.7388126826 # PROA-18-ALA-HB1-HA3 + 273 18 4 0.090 -8.9329722519 1.5668674599 1.9630134824 # PROA-18-ALA-HB2-HA3 + 274 18 4 0.090 -10.3269957782 1.0312294915 2.9728144646 # PROA-18-ALA-HB3-HA3 + 275 18 21 0.340 -11.8548302380 0.0726424714 0.8161438231 # PROA-18-ALA-C-CC + 276 18 53 -0.670 -12.3769383029 0.2058119180 -0.3228333791 # PROA-18-ALA-OT1-OC + 277 18 53 -0.670 -12.5015206652 -0.2160368752 1.8582837974 # PROA-18-ALA-OT2-OC + 278 1 11 0.430 -4.5360764477 8.3838205264 1.3848958926 # DNAA-1-ADE-H5T-HN5 + 279 1 58 -0.660 -4.7682112874 8.4408869922 2.3287632361 # DNAA-1-ADE-O5'-ON5 + 280 1 31 0.050 -4.4755912680 9.7700119137 2.7804063112 # DNAA-1-ADE-C5'-CN8B + 281 1 13 0.090 -5.1916515253 10.0591397563 3.5832078037 # DNAA-1-ADE-H5'-HN8 + 282 1 13 0.090 -4.6154265517 10.4630836819 1.9211798645 # DNAA-1-ADE-H5''-HN8 + 283 1 28 0.160 -3.0565468704 9.8735230295 3.2810383583 # DNAA-1-ADE-C4'-CN7 + 284 1 12 0.090 -2.7756232109 10.9388212383 3.4297854242 # DNAA-1-ADE-H4'-HN7 + 285 1 59 -0.500 -2.9170231058 9.2144410749 4.5663294133 # DNAA-1-ADE-O4'-ON6 + 286 1 29 0.160 -1.6707648502 8.5700200598 4.6318344941 # DNAA-1-ADE-C1'-CN7B + 287 1 12 0.090 -1.1571166933 8.9342648137 5.5544282002 # DNAA-1-ADE-H1'-HN7 + 288 1 43 -0.050 -1.8819544149 7.0948857466 4.7430042996 # DNAA-1-ADE-N9-NN2 + 289 1 26 0.280 -1.6786666168 4.9967357768 5.3160128295 # DNAA-1-ADE-C5-CN5 + 290 1 49 -0.710 -2.8573690018 5.0965189983 4.5897635636 # DNAA-1-ADE-N7-NN4 + 291 1 25 0.340 -2.9465689092 6.3587495622 4.3080910937 # DNAA-1-ADE-C8-CN4 + 292 1 10 0.120 -3.7420883117 6.8178523615 3.7166812008 # DNAA-1-ADE-H8-HN3 + 293 1 47 -0.740 0.1329007429 4.1602430920 6.5527070882 # DNAA-1-ADE-N1-NN3A + 294 1 25 0.500 0.5869112189 5.4095263100 6.5991928815 # DNAA-1-ADE-C2-CN4 + 295 1 10 0.130 1.5371414605 5.5441950442 7.1245679836 # DNAA-1-ADE-H2-HN3 + 296 1 47 -0.750 0.0592630508 6.5023522331 6.0868795863 # DNAA-1-ADE-N3-NN3A + 297 1 26 0.430 -1.0933685932 6.2248268555 5.4464180667 # DNAA-1-ADE-C4-CN5 + 298 1 23 0.460 -1.0209469001 3.9077849510 5.9068460321 # DNAA-1-ADE-C6-CN2 + 299 1 42 -0.770 -1.4707862244 2.6467503640 5.8443132197 # DNAA-1-ADE-N6-NN1 + 300 1 8 0.380 -2.4136742495 2.4346774428 5.6063150774 # DNAA-1-ADE-H61-HN1 + 301 1 8 0.380 -1.1173988945 2.0356772866 6.5633032630 # DNAA-1-ADE-H62-HN1 + 302 1 30 -0.180 -0.8671519246 8.9851817694 3.4181681393 # DNAA-1-ADE-C2'-CN8 + 303 1 13 0.090 -0.2318038716 8.0830696997 3.4057956842 # DNAA-1-ADE-H2''-HN8 + 304 1 13 0.090 -0.4540431490 9.9439482312 3.7814907862 # DNAA-1-ADE-H2'-HN8 + 305 1 28 0.010 -1.9806685402 9.2228209051 2.4036350507 # DNAA-1-ADE-C3'-CN7 + 306 1 12 0.090 -2.3642805440 8.2697172734 1.9727410871 # DNAA-1-ADE-H3'-HN7 + 307 1 56 -0.570 -1.5462289350 10.1677078267 1.4199257772 # DNAA-1-ADE-O3'-ON2 + 308 2 61 1.500 -0.2407013067 9.5544478450 0.6879641618 # DNAA-2-CYT-P-P2 + 309 2 57 -0.780 0.4542590603 10.6535444463 -0.0255705249 # DNAA-2-CYT-O1P-ON3 + 310 2 57 -0.780 -0.6846891165 8.3597300479 -0.0890256774 # DNAA-2-CYT-O2P-ON3 + 311 2 56 -0.570 0.7530975924 9.0190845474 1.8348150187 # DNAA-2-CYT-O5'-ON2 + 312 2 31 -0.080 1.6415491887 9.9356995377 2.4849909339 # DNAA-2-CYT-C5'-CN8B + 313 2 13 0.090 1.2622214237 10.4385135848 3.3884219502 # DNAA-2-CYT-H5'-HN8 + 314 2 13 0.090 1.9473533171 10.7675139611 1.7985695959 # DNAA-2-CYT-H5''-HN8 + 315 2 28 0.160 2.9429897801 9.2431412582 2.8264882493 # DNAA-2-CYT-C4'-CN7 + 316 2 12 0.090 3.7260807558 9.9794729792 3.1124986183 # DNAA-2-CYT-H4'-HN7 + 317 2 59 -0.500 2.7531981274 8.3614809339 3.9606594008 # DNAA-2-CYT-O4'-ON6 + 318 2 29 0.160 3.4749275491 7.1748622531 3.7597396446 # DNAA-2-CYT-C1'-CN7B + 319 2 12 0.090 4.1192105844 7.0650419806 4.6645448586 # DNAA-2-CYT-H1'-HN7 + 320 2 43 -0.130 2.5335922469 6.0217276866 3.6465384064 # DNAA-2-CYT-N1-NN2 + 321 2 24 0.050 1.3047965422 6.1663662276 3.0851759491 # DNAA-2-CYT-C6-CN3 + 322 2 10 0.170 1.1333853603 7.1123789608 2.6150783687 # DNAA-2-CYT-H6-HN3 + 323 2 24 -0.130 0.4098257541 5.1451638987 3.0932439011 # DNAA-2-CYT-C5-CN3 + 324 2 10 0.070 -0.5828832252 5.2452494951 2.6613956375 # DNAA-2-CYT-H5-HN3 + 325 2 22 0.520 2.9409450001 4.8033664516 4.1913462952 # DNAA-2-CYT-C2-CN1 + 326 2 55 -0.490 4.0895201055 4.7065643339 4.6391203198 # DNAA-2-CYT-O2-ON1C + 327 2 46 -0.660 2.0905995487 3.7468999020 4.1251039919 # DNAA-2-CYT-N3-NN3 + 328 2 23 0.650 0.8575401340 3.8930028361 3.6209488446 # DNAA-2-CYT-C4-CN2 + 329 2 42 -0.750 0.0686640932 2.8299266997 3.5787028937 # DNAA-2-CYT-N4-NN1 + 330 2 8 0.370 0.5082143357 2.0713505990 4.0479174334 # DNAA-2-CYT-H41-HN1 + 331 2 8 0.330 -0.9150033843 2.9371448687 3.6597294067 # DNAA-2-CYT-H42-HN1 + 332 2 30 -0.180 4.3641947361 7.3661371280 2.5500773809 # DNAA-2-CYT-C2'-CN8 + 333 2 13 0.090 4.4770030424 6.2954505753 2.3179746994 # DNAA-2-CYT-H2''-HN8 + 334 2 13 0.090 5.2002415907 7.9120720890 3.0238860460 # DNAA-2-CYT-H2'-HN8 + 335 2 28 0.010 3.5161127729 8.3341868084 1.7332660196 # DNAA-2-CYT-C3'-CN7 + 336 2 12 0.090 2.6916352547 7.8180778661 1.1898942387 # DNAA-2-CYT-H3'-HN7 + 337 2 56 -0.570 4.3555340092 9.1167027956 0.8731510751 # DNAA-2-CYT-O3'-ON2 + 338 3 61 1.500 5.1069760952 8.0996179635 -0.1380948079 # DNAA-3-GUA-P-P2 + 339 3 57 -0.780 6.2484644836 8.8113601526 -0.7601183728 # DNAA-3-GUA-O1P-ON3 + 340 3 57 -0.780 4.0669443301 7.4942653753 -1.0227705515 # DNAA-3-GUA-O2P-ON3 + 341 3 56 -0.570 5.7138481844 6.9015890168 0.7489756009 # DNAA-3-GUA-O5'-ON2 + 342 3 31 -0.080 6.9420073517 7.1162032551 1.4628045640 # DNAA-3-GUA-C5'-CN8B + 343 3 13 0.090 6.8882235258 7.5231379129 2.4877565563 # DNAA-3-GUA-H5'-HN8 + 344 3 13 0.090 7.5997755557 7.8267877658 0.9084929958 # DNAA-3-GUA-H5''-HN8 + 345 3 28 0.160 7.7183069703 5.8189430334 1.5302717356 # DNAA-3-GUA-C4'-CN7 + 346 3 12 0.090 8.7710161325 5.9869025819 1.8396167916 # DNAA-3-GUA-H4'-HN7 + 347 3 59 -0.500 7.1288651689 4.9392253181 2.5182581243 # DNAA-3-GUA-O4'-ON6 + 348 3 29 0.160 7.1329833854 3.6212061549 2.0365304775 # DNAA-3-GUA-C1'-CN7B + 349 3 12 0.090 7.6186470965 2.9968085423 2.8155608356 # DNAA-3-GUA-H1'-HN7 + 350 3 44 -0.020 5.7286614393 3.1428224139 1.8627925482 # DNAA-3-GUA-N9-NN2B + 351 3 26 0.260 5.2908567468 1.8546818504 2.0835977559 # DNAA-3-GUA-C4-CN5 + 352 3 42 -0.680 6.0354590710 -1.4851152268 2.7644118732 # DNAA-3-GUA-N2-NN1 + 353 3 8 0.320 5.6577933966 -2.3428434696 2.4363929181 # DNAA-3-GUA-H21-HN1 + 354 3 8 0.350 7.0275401043 -1.3852270783 2.8149576889 # DNAA-3-GUA-H22-HN1 + 355 3 48 -0.740 6.0908116931 0.7996338972 2.3960539935 # DNAA-3-GUA-N3-NN3G + 356 3 23 0.750 5.4132747732 -0.3418603969 2.4773159075 # DNAA-3-GUA-C2-CN2 + 357 3 45 -0.340 4.0493816161 -0.4321721091 2.2701921506 # DNAA-3-GUA-N1-NN2G + 358 3 9 0.260 3.6008091877 -1.3234263322 2.3747109545 # DNAA-3-GUA-H1-HN2 + 359 3 22 0.540 3.2081296846 0.6447129213 1.9558120954 # DNAA-3-GUA-C6-CN1 + 360 3 54 -0.510 2.0060933970 0.4531993851 1.7922721043 # DNAA-3-GUA-O6-ON1 + 361 3 27 0.000 3.9366313698 1.8588794989 1.8585710729 # DNAA-3-GUA-C5-CN5G + 362 3 49 -0.600 3.5003011032 3.1440966493 1.5308428705 # DNAA-3-GUA-N7-NN4 + 363 3 25 0.250 4.6063434903 3.8488422382 1.4878906557 # DNAA-3-GUA-C8-CN4 + 364 3 10 0.160 4.6738352380 4.8882419864 1.1765246510 # DNAA-3-GUA-H8-HN3 + 365 3 30 -0.180 7.9586956919 3.5877553333 0.7698319224 # DNAA-3-GUA-C2'-CN8 + 366 3 13 0.090 7.4896112821 2.6877726762 0.3525254426 # DNAA-3-GUA-H2''-HN8 + 367 3 13 0.090 8.9679182360 3.5305531423 1.2136281467 # DNAA-3-GUA-H2'-HN8 + 368 3 28 0.010 7.7079652099 4.9922068344 0.2347130510 # DNAA-3-GUA-C3'-CN7 + 369 3 12 0.090 6.7168322865 5.0698919636 -0.2703471910 # DNAA-3-GUA-H3'-HN7 + 370 3 56 -0.570 8.7979413382 5.4093320919 -0.5922528245 # DNAA-3-GUA-O3'-ON2 + 371 4 61 1.500 8.8952863656 4.3831930226 -1.8397381174 # DNAA-4-CYT-P-P2 + 372 4 57 -0.780 10.2225786380 4.5455837467 -2.4791077103 # DNAA-4-CYT-O1P-ON3 + 373 4 57 -0.780 7.6698793515 4.5684339015 -2.6715556854 # DNAA-4-CYT-O2P-ON3 + 374 4 56 -0.570 8.8281201070 2.8909128924 -1.2405505783 # DNAA-4-CYT-O5'-ON2 + 375 4 31 -0.080 10.0102128873 2.3175605628 -0.6647200781 # DNAA-4-CYT-C5'-CN8B + 376 4 13 0.090 10.2009462640 2.4738484688 0.4103118364 # DNAA-4-CYT-H5'-HN8 + 377 4 13 0.090 10.9345934856 2.6918708493 -1.1743402713 # DNAA-4-CYT-H5''-HN8 + 378 4 28 0.160 10.0166166176 0.8210106075 -0.9068073011 # DNAA-4-CYT-C4'-CN7 + 379 4 12 0.090 11.0158777193 0.3798005818 -0.6998177170 # DNAA-4-CYT-H4'-HN7 + 380 4 59 -0.500 9.0839106650 0.1799082383 0.0044755080 # DNAA-4-CYT-O4'-ON6 + 381 4 29 0.160 8.3902463001 -0.8355179547 -0.6721443230 # DNAA-4-CYT-C1'-CN7B + 382 4 12 0.090 8.5565667144 -1.7506897863 -0.0559138379 # DNAA-4-CYT-H1'-HN7 + 383 4 43 -0.130 6.9372433059 -0.5082775760 -0.7393978245 # DNAA-4-CYT-N1-NN2 + 384 4 24 0.050 6.5060589334 0.7746723374 -0.8519391792 # DNAA-4-CYT-C6-CN3 + 385 4 10 0.170 7.2726308941 1.5052136869 -1.0111886905 # DNAA-4-CYT-H6-HN3 + 386 4 24 -0.130 5.1812112367 1.0720470262 -0.7937165463 # DNAA-4-CYT-C5-CN3 + 387 4 10 0.070 4.8150123441 2.0956136208 -0.8508376387 # DNAA-4-CYT-H5-HN3 + 388 4 22 0.520 6.0357195969 -1.5693730343 -0.6494788038 # DNAA-4-CYT-C2-CN1 + 389 4 55 -0.490 6.4755445709 -2.7239232850 -0.6148852945 # DNAA-4-CYT-O2-ON1C + 390 4 46 -0.660 4.7066323669 -1.2974787067 -0.6865545316 # DNAA-4-CYT-N3-NN3 + 391 4 23 0.650 4.2708119429 -0.0327749210 -0.7351538355 # DNAA-4-CYT-C4-CN2 + 392 4 42 -0.750 2.9644647656 0.1814720880 -0.7618047536 # DNAA-4-CYT-N4-NN1 + 393 4 8 0.370 2.4450016848 -0.6428623660 -0.5443841651 # DNAA-4-CYT-H41-HN1 + 394 4 8 0.330 2.6427844423 1.0689470772 -0.4371716698 # DNAA-4-CYT-H42-HN1 + 395 4 30 -0.180 9.0458570318 -1.0317285236 -2.0207191193 # DNAA-4-CYT-C2'-CN8 + 396 4 13 0.090 8.1859862616 -1.4488722677 -2.5497421126 # DNAA-4-CYT-H2''-HN8 + 397 4 13 0.090 9.8871363425 -1.7004103819 -1.7655292632 # DNAA-4-CYT-H2'-HN8 + 398 4 28 0.010 9.5429043745 0.3814584900 -2.3012461297 # DNAA-4-CYT-C3'-CN7 + 399 4 12 0.090 8.7249013281 1.0470833110 -2.6630269166 # DNAA-4-CYT-H3'-HN7 + 400 4 56 -0.570 10.6686912017 0.3402643518 -3.1829105005 # DNAA-4-CYT-O3'-ON2 + 401 5 61 1.500 10.1940814777 -0.2940107184 -4.5888456858 # DNAA-5-CYT-P-P2 + 402 5 57 -0.780 11.4025725968 -0.6731116761 -5.3630857512 # DNAA-5-CYT-O1P-ON3 + 403 5 57 -0.780 9.2209350224 0.6524661639 -5.2072496701 # DNAA-5-CYT-O2P-ON3 + 404 5 56 -0.570 9.3870367741 -1.6530329664 -4.2772572140 # DNAA-5-CYT-O5'-ON2 + 405 5 31 -0.080 10.1192000365 -2.8513966846 -4.0022292954 # DNAA-5-CYT-C5'-CN8B + 406 5 13 0.090 10.4434107684 -2.9931245975 -2.9587089864 # DNAA-5-CYT-H5'-HN8 + 407 5 13 0.090 11.0596129068 -2.9034368011 -4.6064551819 # DNAA-5-CYT-H5''-HN8 + 408 5 28 0.160 9.3322482319 -4.0639387531 -4.4506282133 # DNAA-5-CYT-C4'-CN7 + 409 5 12 0.090 9.9730068634 -4.9741653814 -4.4644603841 # DNAA-5-CYT-H4'-HN7 + 410 5 59 -0.500 8.2723252103 -4.3288693080 -3.4929925888 # DNAA-5-CYT-O4'-ON6 + 411 5 29 0.160 7.1098311575 -4.7069447562 -4.1731833949 # DNAA-5-CYT-C1'-CN7B + 412 5 12 0.090 6.8144456297 -5.6989980092 -3.7626450891 # DNAA-5-CYT-H1'-HN7 + 413 5 43 -0.130 6.0354916537 -3.6908389535 -3.9690250531 # DNAA-5-CYT-N1-NN2 + 414 5 24 0.050 6.3248074780 -2.3636235363 -3.8881264131 # DNAA-5-CYT-C6-CN3 + 415 5 10 0.170 7.3568881067 -2.1128339726 -3.9968657405 # DNAA-5-CYT-H6-HN3 + 416 5 24 -0.130 5.3477608247 -1.4587625167 -3.6102408748 # DNAA-5-CYT-C5-CN3 + 417 5 10 0.070 5.5532641396 -0.3981107103 -3.4789061074 # DNAA-5-CYT-H5-HN3 + 418 5 22 0.520 4.7135032880 -4.1379031765 -4.0072001950 # DNAA-5-CYT-C2-CN1 + 419 5 55 -0.490 4.4940028814 -5.3361544308 -4.2138726485 # DNAA-5-CYT-O2-ON1C + 420 5 46 -0.660 3.7180391548 -3.2351098066 -3.8268109195 # DNAA-5-CYT-N3-NN3 + 421 5 23 0.650 3.9986329338 -1.9414122263 -3.6158258446 # DNAA-5-CYT-C4-CN2 + 422 5 42 -0.750 2.9910880260 -1.1004521211 -3.4428999634 # DNAA-5-CYT-N4-NN1 + 423 5 8 0.370 2.1325076463 -1.5932038197 -3.3203721511 # DNAA-5-CYT-H41-HN1 + 424 5 8 0.330 3.1327441162 -0.2404816452 -2.9636622955 # DNAA-5-CYT-H42-HN1 + 425 5 30 -0.180 7.4671290002 -4.9430961619 -5.6235184476 # DNAA-5-CYT-C2'-CN8 + 426 5 13 0.090 6.6288053106 -4.7373349657 -6.3188142734 # DNAA-5-CYT-H2''-HN8 + 427 5 13 0.090 7.8297549142 -5.9847265733 -5.7663571547 # DNAA-5-CYT-H2'-HN8 + 428 5 28 0.140 8.6158149546 -3.9494321104 -5.7989759384 # DNAA-5-CYT-C3'-CN7 + 429 5 12 0.090 8.2483702265 -2.9179343236 -5.9830709117 # DNAA-5-CYT-H3'-HN7 + 430 5 58 -0.660 9.4840935522 -4.4120662397 -6.8390254272 # DNAA-5-CYT-O3'-ON5 + 431 5 11 0.430 10.0200258145 -3.6676772363 -7.1499650173 # DNAA-5-CYT-H3T-HN5 + 432 1 60 -0.834 -11.8485037799 -13.9312013033 -17.0981478387 # SOLV-1-TIP3-OH2-OT + 433 1 18 0.417 -12.0232620312 -12.9761288290 -17.2530365831 # SOLV-1-TIP3-H1-HT + 434 1 18 0.417 -12.5228393406 -14.3166405786 -17.6869426527 # SOLV-1-TIP3-H2-HT + 435 2 60 -0.834 -13.0240116759 -14.7508275818 -13.1895193695 # SOLV-2-TIP3-OH2-OT + 436 2 18 0.417 -12.8463296005 -15.2263102342 -12.3525363244 # SOLV-2-TIP3-H1-HT + 437 2 18 0.417 -13.4573369079 -15.4530048888 -13.7068695428 # SOLV-2-TIP3-H2-HT + 438 3 60 -0.834 -21.0161842300 -15.3598958903 -11.9145799594 # SOLV-3-TIP3-OH2-OT + 439 3 18 0.417 -20.8884850085 -16.1446399204 -11.3471737868 # SOLV-3-TIP3-H1-HT + 440 3 18 0.417 -20.1482200488 -14.9395736229 -11.8417910178 # SOLV-3-TIP3-H2-HT + 441 4 60 -0.834 -9.2922407097 -11.7245328524 -15.0179775725 # SOLV-4-TIP3-OH2-OT + 442 4 18 0.417 -9.7402695153 -12.4463668425 -14.5518630761 # SOLV-4-TIP3-H1-HT + 443 4 18 0.417 -9.0501750803 -11.1208897830 -14.2902148015 # SOLV-4-TIP3-H2-HT + 444 5 60 -0.834 -19.6403547348 -10.6349106173 -13.6162885959 # SOLV-5-TIP3-OH2-OT + 445 5 18 0.417 -19.8856922447 -11.5493473196 -13.8755756131 # SOLV-5-TIP3-H1-HT + 446 5 18 0.417 -18.6917216585 -10.7576495938 -13.4314695490 # SOLV-5-TIP3-H2-HT + 447 6 60 -0.834 -22.9869203029 -16.9582596305 -17.9104514631 # SOLV-6-TIP3-OH2-OT + 448 6 18 0.417 -23.2646486826 -16.1853628992 -17.3937296756 # SOLV-6-TIP3-H1-HT + 449 6 18 0.417 -23.8171015474 -17.3191591707 -18.2469477920 # SOLV-6-TIP3-H2-HT + 450 7 60 -0.834 -22.5451290050 -15.1494887450 -15.6126374439 # SOLV-7-TIP3-OH2-OT + 451 7 18 0.417 -22.1689020491 -16.0171680450 -15.3543851935 # SOLV-7-TIP3-H1-HT + 452 7 18 0.417 -21.7674650880 -14.6659437625 -15.9143294126 # SOLV-7-TIP3-H2-HT + 453 8 60 -0.834 -11.9948658226 -6.6798325809 -14.6498764222 # SOLV-8-TIP3-OH2-OT + 454 8 18 0.417 -11.6559071613 -7.3182860635 -15.3084856446 # SOLV-8-TIP3-H1-HT + 455 8 18 0.417 -12.4383416838 -7.2598506989 -14.0225574155 # SOLV-8-TIP3-H2-HT + 456 9 60 -0.834 -14.7195649366 -12.3032332737 -12.9349137032 # SOLV-9-TIP3-OH2-OT + 457 9 18 0.417 -14.3147671841 -13.0755150049 -13.3700413743 # SOLV-9-TIP3-H1-HT + 458 9 18 0.417 -13.9587724586 -12.0213208708 -12.3902300719 # SOLV-9-TIP3-H2-HT + 459 10 60 -0.834 -5.8704988808 -20.7642370365 -12.2303223876 # SOLV-10-TIP3-OH2-OT + 460 10 18 0.417 -5.6582225379 -20.0749243362 -11.5681268096 # SOLV-10-TIP3-H1-HT + 461 10 18 0.417 -5.3749532020 -20.4506250140 -13.0058714996 # SOLV-10-TIP3-H2-HT + 462 11 60 -0.834 -11.5000074095 -17.9644900532 -12.9069522625 # SOLV-11-TIP3-OH2-OT + 463 11 18 0.417 -11.2588994343 -18.9075576857 -12.7955507060 # SOLV-11-TIP3-H1-HT + 464 11 18 0.417 -11.6689663515 -17.9379371600 -13.8693285769 # SOLV-11-TIP3-H2-HT + 465 12 60 -0.834 -18.0248774640 -19.8686367080 -15.4862667284 # SOLV-12-TIP3-OH2-OT + 466 12 18 0.417 -17.9631539434 -18.9988187287 -15.9337790374 # SOLV-12-TIP3-H1-HT + 467 12 18 0.417 -18.5066787783 -20.3666701089 -16.1798167673 # SOLV-12-TIP3-H2-HT + 468 13 60 -0.834 -10.3559769255 -19.6227729672 -17.2847419884 # SOLV-13-TIP3-OH2-OT + 469 13 18 0.417 -9.8793185369 -19.9571719769 -16.4860136966 # SOLV-13-TIP3-H1-HT + 470 13 18 0.417 -9.6255074519 -19.2044459876 -17.7746225550 # SOLV-13-TIP3-H2-HT + 471 14 60 -0.834 -21.7318215331 -17.6592423236 -14.8658644237 # SOLV-14-TIP3-OH2-OT + 472 14 18 0.417 -21.0143184152 -18.1437006814 -14.4132534734 # SOLV-14-TIP3-H1-HT + 473 14 18 0.417 -21.5847728342 -17.9669490166 -15.7845034247 # SOLV-14-TIP3-H2-HT + 474 15 60 -0.834 -16.7760503324 -16.0164565280 -15.1837529761 # SOLV-15-TIP3-OH2-OT + 475 15 18 0.417 -15.9305657820 -16.4449981217 -14.9297932508 # SOLV-15-TIP3-H1-HT + 476 15 18 0.417 -17.1518374701 -16.6724728872 -15.8127419867 # SOLV-15-TIP3-H2-HT + 477 16 60 -0.834 -5.4248193678 -19.2051820400 -9.9851098451 # SOLV-16-TIP3-OH2-OT + 478 16 18 0.417 -6.2340914661 -18.6661329873 -10.1111455539 # SOLV-16-TIP3-H1-HT + 479 16 18 0.417 -5.3586769337 -19.2256980938 -9.0188736962 # SOLV-16-TIP3-H2-HT + 480 17 60 -0.834 -19.3613746014 -20.9344175465 -11.4342705527 # SOLV-17-TIP3-OH2-OT + 481 17 18 0.417 -19.6530342119 -20.3767809605 -12.1809280151 # SOLV-17-TIP3-H1-HT + 482 17 18 0.417 -20.0929050673 -20.7765472030 -10.7949324512 # SOLV-17-TIP3-H2-HT + 483 18 60 -0.834 -12.3575195168 -11.4607757538 -18.0837069460 # SOLV-18-TIP3-OH2-OT + 484 18 18 0.417 -12.4346401916 -11.3552791602 -19.0510050559 # SOLV-18-TIP3-H1-HT + 485 18 18 0.417 -12.8236473890 -10.6559646449 -17.7700948717 # SOLV-18-TIP3-H2-HT + 486 19 60 -0.834 -16.8355175098 -13.1777566521 -11.4395891947 # SOLV-19-TIP3-OH2-OT + 487 19 18 0.417 -17.3910133139 -12.4323715879 -11.1205552246 # SOLV-19-TIP3-H1-HT + 488 19 18 0.417 -16.1222783741 -12.7095018568 -11.9226483691 # SOLV-19-TIP3-H2-HT + 489 20 60 -0.834 -9.1419245149 -20.2048291990 -14.9357848293 # SOLV-20-TIP3-OH2-OT + 490 20 18 0.417 -9.6107974535 -20.7276710649 -14.2683877392 # SOLV-20-TIP3-H1-HT + 491 20 18 0.417 -8.5975403636 -19.6188604712 -14.3670771423 # SOLV-20-TIP3-H2-HT + 492 21 60 -0.834 -19.7941142620 -19.1763456853 -13.5323080524 # SOLV-21-TIP3-OH2-OT + 493 21 18 0.417 -19.2218306863 -18.5703437009 -13.0123984481 # SOLV-21-TIP3-H1-HT + 494 21 18 0.417 -19.1374582537 -19.5034154280 -14.1912524260 # SOLV-21-TIP3-H2-HT + 495 22 60 -0.834 -18.4219055839 -11.1318782839 -10.3577785412 # SOLV-22-TIP3-OH2-OT + 496 22 18 0.417 -18.4020074910 -10.1584358271 -10.4858022698 # SOLV-22-TIP3-H1-HT + 497 22 18 0.417 -19.3579063480 -11.2387261861 -10.0853627320 # SOLV-22-TIP3-H2-HT + 498 23 60 -0.834 -22.3275404254 -11.4543290191 -19.6201254574 # SOLV-23-TIP3-OH2-OT + 499 23 18 0.417 -23.2465201804 -11.2456384219 -19.8191719568 # SOLV-23-TIP3-H1-HT + 500 23 18 0.417 -22.0690255435 -10.7050237183 -19.0494501459 # SOLV-23-TIP3-H2-HT + 501 24 60 -0.834 -8.8998073705 -9.7977146433 -13.0003984674 # SOLV-24-TIP3-OH2-OT + 502 24 18 0.417 -9.8601791863 -9.7483440742 -12.7914439602 # SOLV-24-TIP3-H1-HT + 503 24 18 0.417 -8.7070596671 -8.8631034269 -13.1976990431 # SOLV-24-TIP3-H2-HT + 504 25 60 -0.834 -8.1327903507 -21.5210317120 -10.8437930744 # SOLV-25-TIP3-OH2-OT + 505 25 18 0.417 -8.9459382738 -21.5777731649 -11.3636486863 # SOLV-25-TIP3-H1-HT + 506 25 18 0.417 -7.4674013278 -21.2770073490 -11.5270548843 # SOLV-25-TIP3-H2-HT + 507 26 60 -0.834 -15.7902222819 -23.2894598832 -14.3955904188 # SOLV-26-TIP3-OH2-OT + 508 26 18 0.417 -15.8008263022 -24.2519884483 -14.3003067909 # SOLV-26-TIP3-H1-HT + 509 26 18 0.417 -16.5990668780 -23.0259383874 -13.9047653251 # SOLV-26-TIP3-H2-HT + 510 27 60 -0.834 -10.7911738781 -8.1387217321 -16.6695014332 # SOLV-27-TIP3-OH2-OT + 511 27 18 0.417 -10.3440712465 -8.9925130511 -16.8881368436 # SOLV-27-TIP3-H1-HT + 512 27 18 0.417 -10.0024121816 -7.5442608735 -16.6718971525 # SOLV-27-TIP3-H2-HT + 513 28 60 -0.834 -9.4908048024 -10.3914136142 -17.4501568053 # SOLV-28-TIP3-OH2-OT + 514 28 18 0.417 -9.8676452794 -11.0596038073 -18.0380379438 # SOLV-28-TIP3-H1-HT + 515 28 18 0.417 -9.3410759042 -10.9142695018 -16.6327836031 # SOLV-28-TIP3-H2-HT + 516 29 60 -0.834 -7.7958599971 -11.7629847076 -9.2942700012 # SOLV-29-TIP3-OH2-OT + 517 29 18 0.417 -7.8473088892 -12.3725750321 -10.0653748018 # SOLV-29-TIP3-H1-HT + 518 29 18 0.417 -7.8135167658 -10.8884289437 -9.7295581431 # SOLV-29-TIP3-H2-HT + 519 30 60 -0.834 -13.3012434035 -14.8124751455 -19.2671503457 # SOLV-30-TIP3-OH2-OT + 520 30 18 0.417 -13.9788097055 -14.1488934447 -19.5183533423 # SOLV-30-TIP3-H1-HT + 521 30 18 0.417 -12.6902816396 -14.7529774812 -20.0208349532 # SOLV-30-TIP3-H2-HT + 522 31 60 -0.834 -13.3722529565 -16.2422540730 -22.3673736605 # SOLV-31-TIP3-OH2-OT + 523 31 18 0.417 -12.6064879203 -16.0363723399 -21.8034306403 # SOLV-31-TIP3-H1-HT + 524 31 18 0.417 -12.9570312260 -16.5136323988 -23.1925219104 # SOLV-31-TIP3-H2-HT + 525 32 60 -0.834 -6.0198230079 -15.2728868940 -11.0367198036 # SOLV-32-TIP3-OH2-OT + 526 32 18 0.417 -6.7432144578 -14.6216319127 -11.1393977679 # SOLV-32-TIP3-H1-HT + 527 32 18 0.417 -5.4347331278 -15.0098616553 -11.7788018295 # SOLV-32-TIP3-H2-HT + 528 33 60 -0.834 -9.7461273490 -14.5920589100 -18.6632482282 # SOLV-33-TIP3-OH2-OT + 529 33 18 0.417 -10.4330595103 -14.3452467254 -17.9982459931 # SOLV-33-TIP3-H1-HT + 530 33 18 0.417 -9.1310952873 -15.1009571276 -18.0946136176 # SOLV-33-TIP3-H2-HT + 531 34 60 -0.834 -10.0665253791 -16.5661521950 -9.2198005394 # SOLV-34-TIP3-OH2-OT + 532 34 18 0.417 -10.1343369631 -15.8495341227 -8.5612283933 # SOLV-34-TIP3-H1-HT + 533 34 18 0.417 -10.7387743670 -16.2850030601 -9.8734953499 # SOLV-34-TIP3-H2-HT + 534 35 60 -0.834 -18.2490793121 -14.0645394185 -16.5093089998 # SOLV-35-TIP3-OH2-OT + 535 35 18 0.417 -18.4999576514 -14.4460701896 -17.3775627840 # SOLV-35-TIP3-H1-HT + 536 35 18 0.417 -17.6808471084 -14.7693808374 -16.1343017583 # SOLV-35-TIP3-H2-HT + 537 36 60 -0.834 -16.7848703618 -10.5483490670 -13.8891776150 # SOLV-36-TIP3-OH2-OT + 538 36 18 0.417 -16.7485039875 -10.5618298611 -14.8609045270 # SOLV-36-TIP3-H1-HT + 539 36 18 0.417 -16.0509150342 -11.1470298608 -13.6425332448 # SOLV-36-TIP3-H2-HT + 540 37 60 -0.834 -18.0847197613 -15.1639860017 -12.9016135880 # SOLV-37-TIP3-OH2-OT + 541 37 18 0.417 -17.5327090415 -15.3673131891 -13.6903787582 # SOLV-37-TIP3-H1-HT + 542 37 18 0.417 -17.5515226319 -14.4748382984 -12.4484126357 # SOLV-37-TIP3-H2-HT + 543 38 60 -0.834 -11.4266583298 -9.6155985284 -12.0226737391 # SOLV-38-TIP3-OH2-OT + 544 38 18 0.417 -11.9776940595 -9.1618310942 -11.3801347137 # SOLV-38-TIP3-H1-HT + 545 38 18 0.417 -11.7479465794 -10.5372835732 -11.9104802529 # SOLV-38-TIP3-H2-HT + 546 39 60 -0.834 -16.8187740578 -10.8360314942 -8.1681353196 # SOLV-39-TIP3-OH2-OT + 547 39 18 0.417 -17.4036621122 -10.1587961196 -7.7550093183 # SOLV-39-TIP3-H1-HT + 548 39 18 0.417 -17.3831565243 -11.0875560400 -8.9311169238 # SOLV-39-TIP3-H2-HT + 549 40 60 -0.834 -11.0599259537 -15.3814531855 -20.9389002483 # SOLV-40-TIP3-OH2-OT + 550 40 18 0.417 -10.5587581108 -15.0138793316 -20.1746808998 # SOLV-40-TIP3-H1-HT + 551 40 18 0.417 -10.5756704377 -14.9616438723 -21.6892247135 # SOLV-40-TIP3-H2-HT + 552 41 60 -0.834 -20.0008501914 -14.8514534372 -8.7716304262 # SOLV-41-TIP3-OH2-OT + 553 41 18 0.417 -19.9638883782 -14.0602165969 -8.1991572754 # SOLV-41-TIP3-H1-HT + 554 41 18 0.417 -20.9477328573 -14.8494465758 -9.0102497478 # SOLV-41-TIP3-H2-HT + 555 42 60 -0.834 -13.2630192085 -8.9687794286 -17.3649122680 # SOLV-42-TIP3-OH2-OT + 556 42 18 0.417 -12.3663479023 -8.6806157614 -17.1035616723 # SOLV-42-TIP3-H1-HT + 557 42 18 0.417 -13.6201013756 -8.1694402931 -17.7720206097 # SOLV-42-TIP3-H2-HT + 558 43 60 -0.834 -18.6811281175 -8.9783848992 -7.4984224855 # SOLV-43-TIP3-OH2-OT + 559 43 18 0.417 -18.7872928092 -8.6874407543 -8.4242174418 # SOLV-43-TIP3-H1-HT + 560 43 18 0.417 -19.6190391795 -9.1412770739 -7.2326541770 # SOLV-43-TIP3-H2-HT + 561 44 60 -0.834 -7.5763020633 -23.6586131700 -21.4861108213 # SOLV-44-TIP3-OH2-OT + 562 44 18 0.417 -8.1834228447 -23.2519348744 -20.8333927059 # SOLV-44-TIP3-H1-HT + 563 44 18 0.417 -7.0318466622 -22.8923736976 -21.7642631854 # SOLV-44-TIP3-H2-HT + 564 45 60 -0.834 -19.0876239636 -14.9207021616 -19.0746327011 # SOLV-45-TIP3-OH2-OT + 565 45 18 0.417 -19.6278166404 -14.2603103360 -19.5591349925 # SOLV-45-TIP3-H1-HT + 566 45 18 0.417 -19.6355694632 -15.7128747809 -19.1426228528 # SOLV-45-TIP3-H2-HT + 567 46 60 -0.834 -6.0404082465 -9.2080683718 -22.6517488482 # SOLV-46-TIP3-OH2-OT + 568 46 18 0.417 -5.7681888853 -8.2825469806 -22.4892285838 # SOLV-46-TIP3-H1-HT + 569 46 18 0.417 -5.1966363553 -9.6851546353 -22.5368430463 # SOLV-46-TIP3-H2-HT + 570 47 60 -0.834 -22.9721771203 -12.6786331676 -10.1012090618 # SOLV-47-TIP3-OH2-OT + 571 47 18 0.417 -23.4629589936 -12.8136784597 -10.9199558640 # SOLV-47-TIP3-H1-HT + 572 47 18 0.417 -22.9982682659 -13.5710605596 -9.7011147070 # SOLV-47-TIP3-H2-HT + 573 48 60 -0.834 -23.2778811300 -9.8543602193 -13.3187538458 # SOLV-48-TIP3-OH2-OT + 574 48 18 0.417 -22.3479571747 -10.0655671334 -13.4728353106 # SOLV-48-TIP3-H1-HT + 575 48 18 0.417 -23.2006170876 -9.2670944745 -12.5470805725 # SOLV-48-TIP3-H2-HT + 576 49 60 -0.834 -5.2925218065 -9.1276297553 -7.1105231895 # SOLV-49-TIP3-OH2-OT + 577 49 18 0.417 -5.3378497210 -10.0172815784 -7.5161656587 # SOLV-49-TIP3-H1-HT + 578 49 18 0.417 -5.5027574642 -9.3550061243 -6.1866305712 # SOLV-49-TIP3-H2-HT + 579 50 60 -0.834 -14.3394754836 -9.8098971406 -8.7576473892 # SOLV-50-TIP3-OH2-OT + 580 50 18 0.417 -14.4087238596 -8.9765151390 -8.2358668485 # SOLV-50-TIP3-H1-HT + 581 50 18 0.417 -15.2459038314 -10.1613383400 -8.6041637390 # SOLV-50-TIP3-H2-HT + 582 51 60 -0.834 -13.4930489077 -6.0208552419 -18.8819523732 # SOLV-51-TIP3-OH2-OT + 583 51 18 0.417 -13.7535502172 -5.9032989807 -19.8108427686 # SOLV-51-TIP3-H1-HT + 584 51 18 0.417 -13.7778653489 -5.1780034272 -18.4793171352 # SOLV-51-TIP3-H2-HT + 585 52 60 -0.834 -20.1180183993 -7.1133599675 -16.9252267509 # SOLV-52-TIP3-OH2-OT + 586 52 18 0.417 -19.9336047919 -7.4246684545 -16.0107193239 # SOLV-52-TIP3-H1-HT + 587 52 18 0.417 -20.7188735726 -7.8186129433 -17.2384810966 # SOLV-52-TIP3-H2-HT + 588 53 60 -0.834 -10.9362280898 -6.4999239956 -21.9264597024 # SOLV-53-TIP3-OH2-OT + 589 53 18 0.417 -10.3280517644 -7.0808227959 -22.4360904766 # SOLV-53-TIP3-H1-HT + 590 53 18 0.417 -10.6769813166 -6.7069339580 -21.0093270335 # SOLV-53-TIP3-H2-HT + 591 54 60 -0.834 -10.8541315248 -6.6401085722 -19.1610423277 # SOLV-54-TIP3-OH2-OT + 592 54 18 0.417 -11.8111847778 -6.5065348120 -18.9900255954 # SOLV-54-TIP3-H1-HT + 593 54 18 0.417 -10.6128808168 -7.2194140319 -18.4192500815 # SOLV-54-TIP3-H2-HT + 594 55 60 -0.834 -8.2046635073 -17.7100168821 -7.1347621050 # SOLV-55-TIP3-OH2-OT + 595 55 18 0.417 -8.8659843570 -17.4256729042 -7.7846109435 # SOLV-55-TIP3-H1-HT + 596 55 18 0.417 -8.0989826480 -18.6551648095 -7.3709125636 # SOLV-55-TIP3-H2-HT + 597 56 60 -0.834 -20.9690942349 -11.0579945922 -9.2733229013 # SOLV-56-TIP3-OH2-OT + 598 56 18 0.417 -20.7474245773 -11.5594384172 -8.4644601270 # SOLV-56-TIP3-H1-HT + 599 56 18 0.417 -21.7453811926 -11.5727301715 -9.5989365105 # SOLV-56-TIP3-H2-HT + 600 57 60 -0.834 -18.1945518061 -22.8239681978 -13.0188030077 # SOLV-57-TIP3-OH2-OT + 601 57 18 0.417 -19.0227687784 -22.8092198919 -13.5493381825 # SOLV-57-TIP3-H1-HT + 602 57 18 0.417 -18.4610591864 -22.1736874904 -12.3348119447 # SOLV-57-TIP3-H2-HT + 603 58 60 -0.834 -13.5983683494 -22.8592659178 -9.4330641746 # SOLV-58-TIP3-OH2-OT + 604 58 18 0.417 -13.4082450337 -23.6154889064 -8.8696858268 # SOLV-58-TIP3-H1-HT + 605 58 18 0.417 -14.5453879376 -22.9872689588 -9.6402028664 # SOLV-58-TIP3-H2-HT + 606 59 60 -0.834 -10.5628417720 -19.2782081714 -8.8890632991 # SOLV-59-TIP3-OH2-OT + 607 59 18 0.417 -11.1867145297 -19.3530013258 -8.1307845147 # SOLV-59-TIP3-H1-HT + 608 59 18 0.417 -10.5547115360 -18.3187909212 -9.0760760581 # SOLV-59-TIP3-H2-HT + 609 60 60 -0.834 -9.5357065194 -14.5890922156 -23.0794484381 # SOLV-60-TIP3-OH2-OT + 610 60 18 0.417 -9.5038337487 -15.1456975953 -23.8777483384 # SOLV-60-TIP3-H1-HT + 611 60 18 0.417 -8.6348859759 -14.2208605578 -23.0718122401 # SOLV-60-TIP3-H2-HT + 612 61 60 -0.834 -13.6516720929 -20.3675402224 -22.2839181546 # SOLV-61-TIP3-OH2-OT + 613 61 18 0.417 -14.3652560242 -20.6232480601 -21.6714465507 # SOLV-61-TIP3-H1-HT + 614 61 18 0.417 -14.0117301987 -20.7017488670 -23.1316624269 # SOLV-61-TIP3-H2-HT + 615 62 60 -0.834 -18.1782430736 -17.7004292773 -11.8683427960 # SOLV-62-TIP3-OH2-OT + 616 62 18 0.417 -18.8812660233 -17.6501316027 -11.1868878045 # SOLV-62-TIP3-H1-HT + 617 62 18 0.417 -18.1510624534 -16.7714866837 -12.1871180522 # SOLV-62-TIP3-H2-HT + 618 63 60 -0.834 -18.1047570081 -17.6060263205 -16.9723851142 # SOLV-63-TIP3-OH2-OT + 619 63 18 0.417 -19.0763149558 -17.7238127350 -17.0922880555 # SOLV-63-TIP3-H1-HT + 620 63 18 0.417 -17.8092568216 -17.9322692421 -17.8530180723 # SOLV-63-TIP3-H2-HT + 621 64 60 -0.834 -12.7196594541 -17.2876792094 -18.1730951658 # SOLV-64-TIP3-OH2-OT + 622 64 18 0.417 -12.9665331558 -16.4115476931 -18.5438240280 # SOLV-64-TIP3-H1-HT + 623 64 18 0.417 -12.0444779892 -17.5894378891 -18.8125014440 # SOLV-64-TIP3-H2-HT + 624 65 60 -0.834 -13.5728651139 -17.1004997449 -6.9930100675 # SOLV-65-TIP3-OH2-OT + 625 65 18 0.417 -14.0881948794 -17.8669840376 -6.6548466274 # SOLV-65-TIP3-H1-HT + 626 65 18 0.417 -12.7355284543 -17.2271006427 -6.5077564155 # SOLV-65-TIP3-H2-HT + 627 66 60 -0.834 -11.7727544772 -17.8511652444 -15.6235395863 # SOLV-66-TIP3-OH2-OT + 628 66 18 0.417 -12.2094797122 -17.3916750223 -16.3714074390 # SOLV-66-TIP3-H1-HT + 629 66 18 0.417 -11.3728617625 -18.5898392776 -16.1266458335 # SOLV-66-TIP3-H2-HT + 630 67 60 -0.834 -20.4246907085 -17.5817040845 -10.2759472101 # SOLV-67-TIP3-OH2-OT + 631 67 18 0.417 -20.3144348195 -17.1640778565 -9.4095050469 # SOLV-67-TIP3-H1-HT + 632 67 18 0.417 -20.8127626769 -18.4462805375 -10.0396890350 # SOLV-67-TIP3-H2-HT + 633 68 60 -0.834 -16.5977674650 -20.2971822913 -23.4720008661 # SOLV-68-TIP3-OH2-OT + 634 68 18 0.417 -17.1624091035 -20.3708228357 -22.6820995554 # SOLV-68-TIP3-H1-HT + 635 68 18 0.417 -17.2487923463 -20.1167920977 -24.1759046573 # SOLV-68-TIP3-H2-HT + 636 69 60 -0.834 -23.1364293861 -20.0346514100 -16.6582807072 # SOLV-69-TIP3-OH2-OT + 637 69 18 0.417 -22.8667397370 -20.2924621695 -15.7496779431 # SOLV-69-TIP3-H1-HT + 638 69 18 0.417 -22.9090386537 -20.8313979130 -17.1634481280 # SOLV-69-TIP3-H2-HT + 639 70 60 -0.834 -22.4143900837 -19.4438665255 -20.3319356405 # SOLV-70-TIP3-OH2-OT + 640 70 18 0.417 -21.7944055687 -18.9127373014 -20.8642340058 # SOLV-70-TIP3-H1-HT + 641 70 18 0.417 -23.1092462841 -19.6098044213 -20.9950479551 # SOLV-70-TIP3-H2-HT + 642 71 60 -0.834 -12.4064131580 -16.2805027265 -11.0023547485 # SOLV-71-TIP3-OH2-OT + 643 71 18 0.417 -12.0556692507 -16.9014063754 -11.6867450592 # SOLV-71-TIP3-H1-HT + 644 71 18 0.417 -13.0206714812 -16.8807238830 -10.5281240067 # SOLV-71-TIP3-H2-HT + 645 72 60 -0.834 -15.2110227109 -20.1287654461 -15.9965534835 # SOLV-72-TIP3-OH2-OT + 646 72 18 0.417 -16.1251266354 -20.1699145454 -15.6503334059 # SOLV-72-TIP3-H1-HT + 647 72 18 0.417 -14.7072077256 -20.5666574108 -15.2793729591 # SOLV-72-TIP3-H2-HT + 648 73 60 -0.834 -20.6571459454 -18.3135019421 -17.4061415244 # SOLV-73-TIP3-OH2-OT + 649 73 18 0.417 -21.4983663897 -18.0352627413 -17.8303583664 # SOLV-73-TIP3-H1-HT + 650 73 18 0.417 -20.5280735484 -19.2164300686 -17.7562665907 # SOLV-73-TIP3-H2-HT + 651 74 60 -0.834 -17.4272142267 -18.5829422578 -19.3988270672 # SOLV-74-TIP3-OH2-OT + 652 74 18 0.417 -16.4506781685 -18.5640402407 -19.3771133471 # SOLV-74-TIP3-H1-HT + 653 74 18 0.417 -17.6486424335 -18.0319086550 -20.1843418809 # SOLV-74-TIP3-H2-HT + 654 75 60 -0.834 -11.2263302265 -20.6921330085 -12.7506047818 # SOLV-75-TIP3-OH2-OT + 655 75 18 0.417 -11.7347815516 -20.6933855150 -11.9107575211 # SOLV-75-TIP3-H1-HT + 656 75 18 0.417 -11.8757367318 -21.0907990320 -13.3526545873 # SOLV-75-TIP3-H2-HT + 657 76 60 -0.834 -18.2279601980 -17.3481995221 -21.6755450041 # SOLV-76-TIP3-OH2-OT + 658 76 18 0.417 -18.9616171650 -17.5311536450 -22.2771224988 # SOLV-76-TIP3-H1-HT + 659 76 18 0.417 -17.5391753077 -16.9710160476 -22.2597089085 # SOLV-76-TIP3-H2-HT + 660 77 60 -0.834 -20.3495172315 -12.6625471119 -6.9903199407 # SOLV-77-TIP3-OH2-OT + 661 77 18 0.417 -19.7065064881 -12.6182696512 -6.2585500507 # SOLV-77-TIP3-H1-HT + 662 77 18 0.417 -21.1977428847 -12.6491149384 -6.5018117901 # SOLV-77-TIP3-H2-HT + 663 78 60 -0.834 -14.4874069340 -17.2366848281 -14.1321393274 # SOLV-78-TIP3-OH2-OT + 664 78 18 0.417 -13.8102928352 -17.7897045804 -14.5473798259 # SOLV-78-TIP3-H1-HT + 665 78 18 0.417 -14.8251402923 -17.8273285342 -13.4254549067 # SOLV-78-TIP3-H2-HT + 666 79 60 -0.834 -19.4202871698 -20.8749288770 -17.6666381886 # SOLV-79-TIP3-OH2-OT + 667 79 18 0.417 -20.0398044344 -21.5940141558 -17.4093298577 # SOLV-79-TIP3-H1-HT + 668 79 18 0.417 -18.8269329051 -21.3358646677 -18.2722431741 # SOLV-79-TIP3-H2-HT + 669 80 60 -0.834 -15.5888282180 -18.5921701835 -11.8850616556 # SOLV-80-TIP3-OH2-OT + 670 80 18 0.417 -16.4802933156 -18.1915224455 -11.8090499608 # SOLV-80-TIP3-H1-HT + 671 80 18 0.417 -15.1345526267 -18.2791524932 -11.0759380920 # SOLV-80-TIP3-H2-HT + 672 81 60 -0.834 -15.1562941209 -12.8643967615 -19.9892659641 # SOLV-81-TIP3-OH2-OT + 673 81 18 0.417 -15.9106724306 -13.2745267153 -20.4639386351 # SOLV-81-TIP3-H1-HT + 674 81 18 0.417 -15.5830339949 -12.6528759663 -19.1255046583 # SOLV-81-TIP3-H2-HT + 675 82 60 -0.834 -8.0282327864 -13.3853449593 -11.5208147630 # SOLV-82-TIP3-OH2-OT + 676 82 18 0.417 -7.4611365068 -12.8739459892 -12.1331936969 # SOLV-82-TIP3-H1-HT + 677 82 18 0.417 -8.8066180536 -13.5917442138 -12.0837092652 # SOLV-82-TIP3-H2-HT + 678 83 60 -0.834 -10.9617686231 -20.1034241264 -21.7918167641 # SOLV-83-TIP3-OH2-OT + 679 83 18 0.417 -11.9047764793 -20.1716056201 -22.0659419202 # SOLV-83-TIP3-H1-HT + 680 83 18 0.417 -10.9533750971 -19.2487328328 -21.3203272216 # SOLV-83-TIP3-H2-HT + 681 84 60 -0.834 -13.5358097842 -12.4570320747 -8.9124960032 # SOLV-84-TIP3-OH2-OT + 682 84 18 0.417 -13.5897862207 -12.8267593779 -8.0235531321 # SOLV-84-TIP3-H1-HT + 683 84 18 0.417 -13.8957550712 -11.5573369878 -8.7915088647 # SOLV-84-TIP3-H2-HT + 684 85 60 -0.834 -10.7135261593 -17.9757558687 -20.0370546446 # SOLV-85-TIP3-OH2-OT + 685 85 18 0.417 -9.8141773894 -18.0466498662 -19.6636288780 # SOLV-85-TIP3-H1-HT + 686 85 18 0.417 -10.7275239016 -17.0639631499 -20.3937367079 # SOLV-85-TIP3-H2-HT + 687 86 60 -0.834 -19.7928983951 -13.2802192913 -14.3531500017 # SOLV-86-TIP3-OH2-OT + 688 86 18 0.417 -19.2481460106 -13.4476366761 -15.1500886921 # SOLV-86-TIP3-H1-HT + 689 86 18 0.417 -19.5454143236 -14.0328092324 -13.7959584548 # SOLV-86-TIP3-H2-HT + 690 87 60 -0.834 -13.0554694063 -11.2896089152 -20.7535607591 # SOLV-87-TIP3-OH2-OT + 691 87 18 0.417 -13.4410993986 -10.3920677080 -20.6281293549 # SOLV-87-TIP3-H1-HT + 692 87 18 0.417 -13.8144457164 -11.8647691640 -20.5147234048 # SOLV-87-TIP3-H2-HT + 693 88 60 -0.834 -22.8095057250 -15.1735874304 -8.8835692705 # SOLV-88-TIP3-OH2-OT + 694 88 18 0.417 -22.7335510915 -15.3156884387 -7.9173271644 # SOLV-88-TIP3-H1-HT + 695 88 18 0.417 -23.4630589209 -15.8441939292 -9.1391317506 # SOLV-88-TIP3-H2-HT + 696 89 60 -0.834 -15.7206912899 -15.2737664029 -6.7972816958 # SOLV-89-TIP3-OH2-OT + 697 89 18 0.417 -16.3405470675 -15.6814036036 -7.4268807126 # SOLV-89-TIP3-H1-HT + 698 89 18 0.417 -14.9004489441 -15.7761609268 -6.9864597063 # SOLV-89-TIP3-H2-HT + 699 90 60 -0.834 -11.4885573513 -9.7472327077 -8.8922011180 # SOLV-90-TIP3-OH2-OT + 700 90 18 0.417 -12.4562412507 -9.8602331327 -8.9643723776 # SOLV-90-TIP3-H1-HT + 701 90 18 0.417 -11.3971737765 -9.6940296712 -7.9141137704 # SOLV-90-TIP3-H2-HT + 702 91 60 -0.834 -5.9944217086 -17.4941242536 -20.4316168272 # SOLV-91-TIP3-OH2-OT + 703 91 18 0.417 -6.5177387292 -17.6581289964 -21.2500293174 # SOLV-91-TIP3-H1-HT + 704 91 18 0.417 -5.7592807691 -16.5570197978 -20.6206795109 # SOLV-91-TIP3-H2-HT + 705 92 60 -0.834 -5.5424919515 -11.8129301480 -7.7667293231 # SOLV-92-TIP3-OH2-OT + 706 92 18 0.417 -6.4598465659 -11.7732643061 -8.1168229111 # SOLV-92-TIP3-H1-HT + 707 92 18 0.417 -5.0560064226 -12.0448894355 -8.5915415769 # SOLV-92-TIP3-H2-HT + 708 93 60 -0.834 -7.2666236741 -9.0291707523 -20.0304488770 # SOLV-93-TIP3-OH2-OT + 709 93 18 0.417 -7.8803813417 -9.7052533181 -19.7080941927 # SOLV-93-TIP3-H1-HT + 710 93 18 0.417 -7.1048243294 -9.3032526062 -20.9491422269 # SOLV-93-TIP3-H2-HT + 711 94 60 -0.834 -10.1730879263 -14.0906815474 -13.2589460802 # SOLV-94-TIP3-OH2-OT + 712 94 18 0.417 -11.1311265299 -14.2348250417 -13.3802096964 # SOLV-94-TIP3-H1-HT + 713 94 18 0.417 -9.8226798613 -14.8802446562 -13.7224855454 # SOLV-94-TIP3-H2-HT + 714 95 60 -0.834 -17.4869990850 -9.8217861685 -16.8078794318 # SOLV-95-TIP3-OH2-OT + 715 95 18 0.417 -17.2554577433 -8.9294989343 -17.1311457521 # SOLV-95-TIP3-H1-HT + 716 95 18 0.417 -18.4496127208 -9.7962961139 -16.8611583657 # SOLV-95-TIP3-H2-HT + 717 96 60 -0.834 -21.7265062134 -15.2308895566 -22.0025201448 # SOLV-96-TIP3-OH2-OT + 718 96 18 0.417 -21.2137651924 -14.5442227932 -21.5247866651 # SOLV-96-TIP3-H1-HT + 719 96 18 0.417 -22.5705754272 -14.7877334380 -22.1231130989 # SOLV-96-TIP3-H2-HT + 720 97 60 -0.834 -16.5471765163 -12.2264212616 -17.7480097064 # SOLV-97-TIP3-OH2-OT + 721 97 18 0.417 -16.7640185079 -11.3459644987 -17.3801450514 # SOLV-97-TIP3-H1-HT + 722 97 18 0.417 -17.1365271485 -12.8016507427 -17.2217345774 # SOLV-97-TIP3-H2-HT + 723 98 60 -0.834 -15.5562248951 -7.8353079133 -10.8729718556 # SOLV-98-TIP3-OH2-OT + 724 98 18 0.417 -15.2171470641 -6.9902987889 -10.5321247166 # SOLV-98-TIP3-H1-HT + 725 98 18 0.417 -14.9622372314 -8.4709504356 -10.4459510274 # SOLV-98-TIP3-H2-HT + 726 99 60 -0.834 -17.5427710663 -7.1055452986 -17.8590805486 # SOLV-99-TIP3-OH2-OT + 727 99 18 0.417 -18.4811659112 -6.9984185038 -17.5956061698 # SOLV-99-TIP3-H1-HT + 728 99 18 0.417 -17.1573738016 -6.2629827034 -17.5260476781 # SOLV-99-TIP3-H2-HT + 729 100 60 -0.834 -12.4158284011 -12.0770910927 -11.3601378443 # SOLV-100-TIP3-OH2-OT + 730 100 18 0.417 -12.7931207388 -12.2837567928 -10.4723780658 # SOLV-100-TIP3-H1-HT + 731 100 18 0.417 -11.8828998804 -12.8663089526 -11.5251278497 # SOLV-100-TIP3-H2-HT + 732 101 60 -0.834 -9.6560885852 -11.0049770733 -22.4356711003 # SOLV-101-TIP3-OH2-OT + 733 101 18 0.417 -9.4884536587 -11.4098658450 -21.5595642627 # SOLV-101-TIP3-H1-HT + 734 101 18 0.417 -10.5871455335 -11.2639366228 -22.6056453175 # SOLV-101-TIP3-H2-HT + 735 102 60 -0.834 -5.2875295761 -6.5914233801 -22.0765959913 # SOLV-102-TIP3-OH2-OT + 736 102 18 0.417 -4.7017755372 -5.8255583303 -21.9201118672 # SOLV-102-TIP3-H1-HT + 737 102 18 0.417 -6.1486555876 -6.1806514966 -21.8459013130 # SOLV-102-TIP3-H2-HT + 738 103 60 -0.834 -21.2012707707 -20.3633154633 -9.4906079320 # SOLV-103-TIP3-OH2-OT + 739 103 18 0.417 -22.0436334655 -20.0799695897 -9.0810972310 # SOLV-103-TIP3-H1-HT + 740 103 18 0.417 -21.0989722508 -21.2245571240 -9.0521232056 # SOLV-103-TIP3-H2-HT + 741 104 60 -0.834 -8.8257780284 -12.3302651042 -20.0370616817 # SOLV-104-TIP3-OH2-OT + 742 104 18 0.417 -9.2212378763 -13.0882111002 -19.5633564808 # SOLV-104-TIP3-H1-HT + 743 104 18 0.417 -7.8775621457 -12.5110641360 -19.8898743632 # SOLV-104-TIP3-H2-HT + 744 105 60 -0.834 -21.7471142511 -8.5556036525 -11.2312774290 # SOLV-105-TIP3-OH2-OT + 745 105 18 0.417 -21.4145061385 -9.3522524182 -10.7850548888 # SOLV-105-TIP3-H1-HT + 746 105 18 0.417 -21.7390816029 -7.9127241227 -10.5116676438 # SOLV-105-TIP3-H2-HT + 747 106 60 -0.834 -15.2334782408 -10.2326490515 -23.2216588872 # SOLV-106-TIP3-OH2-OT + 748 106 18 0.417 -16.0027166428 -10.3306996427 -23.7998011493 # SOLV-106-TIP3-H1-HT + 749 106 18 0.417 -15.6663304182 -10.3384333492 -22.3525337174 # SOLV-106-TIP3-H2-HT + 750 107 60 -0.834 -17.0302625736 -10.3400712831 -21.0300476902 # SOLV-107-TIP3-OH2-OT + 751 107 18 0.417 -16.6699101399 -10.7708748194 -20.2417799415 # SOLV-107-TIP3-H1-HT + 752 107 18 0.417 -16.9524889100 -9.3909663864 -20.7937529638 # SOLV-107-TIP3-H2-HT + 753 108 60 -0.834 -20.5479579194 -13.1665682029 -20.6694228632 # SOLV-108-TIP3-OH2-OT + 754 108 18 0.417 -21.2365563512 -12.6723160379 -20.1640543968 # SOLV-108-TIP3-H1-HT + 755 108 18 0.417 -20.1491509290 -12.4055883115 -21.1402212454 # SOLV-108-TIP3-H2-HT + 756 109 60 -0.834 -12.5547874863 -20.4972136091 -10.3304601093 # SOLV-109-TIP3-OH2-OT + 757 109 18 0.417 -11.7678087270 -20.3173503029 -9.7798037337 # SOLV-109-TIP3-H1-HT + 758 109 18 0.417 -12.8755472810 -21.3587063408 -9.9755303923 # SOLV-109-TIP3-H2-HT + 759 110 60 -0.834 -11.6991364249 -21.1400079909 -19.1635032458 # SOLV-110-TIP3-OH2-OT + 760 110 18 0.417 -11.6417791882 -20.6708984345 -20.0147760887 # SOLV-110-TIP3-H1-HT + 761 110 18 0.417 -11.2602746932 -20.5097126209 -18.5494898476 # SOLV-110-TIP3-H2-HT + 762 111 60 -0.834 -14.1090136288 -8.7851476481 -20.5134238963 # SOLV-111-TIP3-OH2-OT + 763 111 18 0.417 -15.0189559841 -8.4379544553 -20.4253984886 # SOLV-111-TIP3-H1-HT + 764 111 18 0.417 -13.6244532763 -7.9758910207 -20.7170871671 # SOLV-111-TIP3-H2-HT + 765 112 60 -0.834 -14.7960794941 -19.0643249030 -18.5148675815 # SOLV-112-TIP3-OH2-OT + 766 112 18 0.417 -14.0709989895 -18.4158902908 -18.3861260133 # SOLV-112-TIP3-H1-HT + 767 112 18 0.417 -14.9970334988 -19.3046354666 -17.5848356520 # SOLV-112-TIP3-H2-HT + 768 113 60 -0.834 -13.9297557865 -18.1282948403 -9.6750554997 # SOLV-113-TIP3-OH2-OT + 769 113 18 0.417 -13.7947580408 -17.9525461260 -8.7246080395 # SOLV-113-TIP3-H1-HT + 770 113 18 0.417 -13.5378493756 -19.0210878716 -9.7925276923 # SOLV-113-TIP3-H2-HT + 771 114 60 -0.834 -13.8363679553 -22.0163419517 -17.6966092846 # SOLV-114-TIP3-OH2-OT + 772 114 18 0.417 -14.0695407425 -21.2404463821 -17.1507165640 # SOLV-114-TIP3-H1-HT + 773 114 18 0.417 -13.1359288470 -21.6472104877 -18.2828397784 # SOLV-114-TIP3-H2-HT + 774 115 60 -0.834 -16.6214859951 -7.7073068528 -20.3659048513 # SOLV-115-TIP3-OH2-OT + 775 115 18 0.417 -16.7222736271 -6.8781415306 -20.8752762289 # SOLV-115-TIP3-H1-HT + 776 115 18 0.417 -16.9441926084 -7.4366807130 -19.4756022075 # SOLV-115-TIP3-H2-HT + 777 116 60 -0.834 -18.0080212690 -20.7508469292 -21.0379501413 # SOLV-116-TIP3-OH2-OT + 778 116 18 0.417 -18.0525068990 -20.0098202318 -20.4011953086 # SOLV-116-TIP3-H1-HT + 779 116 18 0.417 -17.1300046392 -21.1182326083 -20.7981496981 # SOLV-116-TIP3-H2-HT + 780 117 60 -0.834 -8.0851086204 -20.1786944360 -8.4497440908 # SOLV-117-TIP3-OH2-OT + 781 117 18 0.417 -9.0354480070 -19.9562005438 -8.5586844085 # SOLV-117-TIP3-H1-HT + 782 117 18 0.417 -7.9484923039 -20.6131403128 -9.3171343375 # SOLV-117-TIP3-H2-HT + 783 118 60 -0.834 -9.4079127163 -16.4787175663 -14.5971446303 # SOLV-118-TIP3-OH2-OT + 784 118 18 0.417 -10.2575615211 -16.9104987811 -14.7993919733 # SOLV-118-TIP3-H1-HT + 785 118 18 0.417 -8.9570839895 -17.1744514434 -14.0695037368 # SOLV-118-TIP3-H2-HT + 786 119 60 -0.834 -19.6073529745 -11.0112742592 -22.1240916690 # SOLV-119-TIP3-OH2-OT + 787 119 18 0.417 -18.8528966018 -10.5502466875 -21.7073064758 # SOLV-119-TIP3-H1-HT + 788 119 18 0.417 -19.1217411976 -11.5741148337 -22.7554806809 # SOLV-119-TIP3-H2-HT + 789 120 60 -0.834 -21.4249182529 -17.8716572065 -22.4923938948 # SOLV-120-TIP3-OH2-OT + 790 120 18 0.417 -21.4411613897 -16.9245479248 -22.2219015304 # SOLV-120-TIP3-H1-HT + 791 120 18 0.417 -22.1319539877 -17.8699499854 -23.1495376797 # SOLV-120-TIP3-H2-HT + 792 121 60 -0.834 -8.2186592435 -7.0113030328 -12.7450480482 # SOLV-121-TIP3-OH2-OT + 793 121 18 0.417 -8.3742728833 -6.3407828775 -13.4472981441 # SOLV-121-TIP3-H1-HT + 794 121 18 0.417 -7.2385058189 -6.9774178264 -12.6845533629 # SOLV-121-TIP3-H2-HT + 795 122 60 -0.834 -20.6582240374 -23.0640208332 -14.1319374311 # SOLV-122-TIP3-OH2-OT + 796 122 18 0.417 -20.8152258512 -22.9907173294 -15.0976598503 # SOLV-122-TIP3-H1-HT + 797 122 18 0.417 -20.8501353507 -24.0003048604 -13.9725614218 # SOLV-122-TIP3-H2-HT + 798 123 60 -0.834 -21.8520354189 -9.0170284719 -18.1530960963 # SOLV-123-TIP3-OH2-OT + 799 123 18 0.417 -22.5138020329 -8.6303621888 -17.5499741244 # SOLV-123-TIP3-H1-HT + 800 123 18 0.417 -21.8976118701 -8.4440196991 -18.9405137266 # SOLV-123-TIP3-H2-HT + 801 124 60 -0.834 -22.1020920283 -6.0146109849 -6.4434174064 # SOLV-124-TIP3-OH2-OT + 802 124 18 0.417 -21.4771484090 -6.2063315379 -5.7112585395 # SOLV-124-TIP3-H1-HT + 803 124 18 0.417 -22.7478095881 -6.7163907375 -6.2942741268 # SOLV-124-TIP3-H2-HT + 804 125 60 -0.834 -18.1535317479 -7.8474653343 -5.0634315600 # SOLV-125-TIP3-OH2-OT + 805 125 18 0.417 -17.3002110288 -8.2644706502 -4.8868554425 # SOLV-125-TIP3-H1-HT + 806 125 18 0.417 -18.3477101375 -8.2161950204 -5.9509504396 # SOLV-125-TIP3-H2-HT + 807 126 60 -0.834 -13.3555038053 -8.1898424986 -23.5773994114 # SOLV-126-TIP3-OH2-OT + 808 126 18 0.417 -14.0509424842 -8.8821066676 -23.5004690539 # SOLV-126-TIP3-H1-HT + 809 126 18 0.417 -12.5615700268 -8.7391174380 -23.5133877331 # SOLV-126-TIP3-H2-HT + 810 127 60 -0.834 -11.3103060506 -9.2053461528 -6.2705094400 # SOLV-127-TIP3-OH2-OT + 811 127 18 0.417 -11.5857749673 -10.0062417997 -5.7702790818 # SOLV-127-TIP3-H1-HT + 812 127 18 0.417 -10.6684135553 -8.8043466550 -5.6521561902 # SOLV-127-TIP3-H2-HT + 813 128 60 -0.834 -9.3221452620 -8.4004226329 -23.0856272484 # SOLV-128-TIP3-OH2-OT + 814 128 18 0.417 -9.5272665719 -9.3173481667 -22.8040555266 # SOLV-128-TIP3-H1-HT + 815 128 18 0.417 -8.3916298308 -8.4894839614 -23.3142128621 # SOLV-128-TIP3-H2-HT + 816 129 60 -0.834 -22.9141893304 -12.7794323734 -5.8243785729 # SOLV-129-TIP3-OH2-OT + 817 129 18 0.417 -22.8576402031 -13.7202395066 -6.0636172684 # SOLV-129-TIP3-H1-HT + 818 129 18 0.417 -23.8739870769 -12.6142732030 -5.9953218428 # SOLV-129-TIP3-H2-HT + 819 130 60 -0.834 -18.0327751119 -12.8963091206 -23.4284133423 # SOLV-130-TIP3-OH2-OT + 820 130 18 0.417 -17.8156240136 -13.1700544473 -22.5165451959 # SOLV-130-TIP3-H1-HT + 821 130 18 0.417 -17.5669151742 -13.5905388180 -23.9285886560 # SOLV-130-TIP3-H2-HT + 822 131 60 -0.834 -16.0630187125 -12.4974334892 -6.1635143577 # SOLV-131-TIP3-OH2-OT + 823 131 18 0.417 -16.2916770760 -12.0399595285 -7.0031061464 # SOLV-131-TIP3-H1-HT + 824 131 18 0.417 -15.8486925339 -13.4041822986 -6.4659056247 # SOLV-131-TIP3-H2-HT + 825 132 60 -0.834 -12.1735410161 -11.4709439282 -23.4870929392 # SOLV-132-TIP3-OH2-OT + 826 132 18 0.417 -12.7466830288 -11.3933491751 -22.6971381388 # SOLV-132-TIP3-H1-HT + 827 132 18 0.417 -12.7762209059 -11.8335665669 -24.1419408304 # SOLV-132-TIP3-H2-HT + 828 133 60 -0.834 -10.3281161020 -12.5643528756 -8.5704630258 # SOLV-133-TIP3-OH2-OT + 829 133 18 0.417 -9.4320982442 -12.2342300430 -8.7761865394 # SOLV-133-TIP3-H1-HT + 830 133 18 0.417 -10.8844062842 -11.8192773521 -8.8396631580 # SOLV-133-TIP3-H2-HT + 831 134 60 -0.834 -22.1224087331 -15.4985087834 -6.2128954544 # SOLV-134-TIP3-OH2-OT + 832 134 18 0.417 -21.3341199657 -16.0389495827 -6.3539695570 # SOLV-134-TIP3-H1-HT + 833 134 18 0.417 -22.0779014022 -15.3661587878 -5.2407591564 # SOLV-134-TIP3-H2-HT + 834 135 60 -0.834 -17.2715971120 -14.1891805512 -21.1371541157 # SOLV-135-TIP3-OH2-OT + 835 135 18 0.417 -17.7955107362 -14.6018359310 -20.4215869895 # SOLV-135-TIP3-H1-HT + 836 135 18 0.417 -16.9075217802 -14.9717497756 -21.6074344252 # SOLV-135-TIP3-H2-HT + 837 136 60 -0.834 -17.7834202480 -16.4821248402 -8.7336535759 # SOLV-136-TIP3-OH2-OT + 838 136 18 0.417 -18.5084707291 -15.8198491574 -8.7693168136 # SOLV-136-TIP3-H1-HT + 839 136 18 0.417 -17.1367537686 -16.1040416517 -9.3747893961 # SOLV-136-TIP3-H2-HT + 840 137 60 -0.834 -16.1037461687 -16.0210271756 -22.8447618911 # SOLV-137-TIP3-OH2-OT + 841 137 18 0.417 -16.0541619572 -16.0849800559 -23.8154367173 # SOLV-137-TIP3-H1-HT + 842 137 18 0.417 -15.1516439697 -16.1254093500 -22.6099261798 # SOLV-137-TIP3-H2-HT + 843 138 60 -0.834 -12.6521821531 -13.8469706534 -5.5258815960 # SOLV-138-TIP3-OH2-OT + 844 138 18 0.417 -11.9460340847 -14.3577926129 -5.9463945112 # SOLV-138-TIP3-H1-HT + 845 138 18 0.417 -13.0440832733 -14.5168244735 -4.9348644004 # SOLV-138-TIP3-H2-HT + 846 139 60 -0.834 -6.8719069547 -13.7620709352 -23.5313004776 # SOLV-139-TIP3-OH2-OT + 847 139 18 0.417 -6.6150136244 -13.9397632917 -24.4460598006 # SOLV-139-TIP3-H1-HT + 848 139 18 0.417 -7.0505989380 -12.8112485966 -23.5480055875 # SOLV-139-TIP3-H2-HT + 849 140 60 -0.834 -17.2829937792 -18.9861132204 -7.8527918562 # SOLV-140-TIP3-OH2-OT + 850 140 18 0.417 -17.1840591924 -19.5527389612 -8.6452103739 # SOLV-140-TIP3-H1-HT + 851 140 18 0.417 -17.4353730447 -18.1019143272 -8.2601765192 # SOLV-140-TIP3-H2-HT + 852 141 60 -0.834 -16.9496081884 -20.5072191604 -10.2067345461 # SOLV-141-TIP3-OH2-OT + 853 141 18 0.417 -16.4170848946 -20.0413564911 -10.8794584758 # SOLV-141-TIP3-H1-HT + 854 141 18 0.417 -17.8155274914 -20.5899070170 -10.6622712283 # SOLV-141-TIP3-H2-HT + 855 142 60 -0.834 -15.7940477988 -15.3479303696 -10.1356435890 # SOLV-142-TIP3-OH2-OT + 856 142 18 0.417 -14.8366205119 -15.2921092287 -10.2269498769 # SOLV-142-TIP3-H1-HT + 857 142 18 0.417 -16.0984010090 -14.5217423431 -10.5680834010 # SOLV-142-TIP3-H2-HT + 858 143 60 -0.834 -11.2902490801 -17.4956980088 -5.3129614771 # SOLV-143-TIP3-OH2-OT + 859 143 18 0.417 -11.1434565358 -18.4538001574 -5.2650675810 # SOLV-143-TIP3-H1-HT + 860 143 18 0.417 -10.3894019205 -17.1663581981 -5.4470259112 # SOLV-143-TIP3-H2-HT + 861 144 60 -0.834 -9.8475771464 -14.6833583087 -6.9797514454 # SOLV-144-TIP3-OH2-OT + 862 144 18 0.417 -10.1274354841 -13.8928930718 -7.4997141279 # SOLV-144-TIP3-H1-HT + 863 144 18 0.417 -8.8724654946 -14.6167088060 -7.0825380052 # SOLV-144-TIP3-H2-HT + 864 145 60 -0.834 -18.9129979165 -18.3582908134 -5.6631931972 # SOLV-145-TIP3-OH2-OT + 865 145 18 0.417 -19.7463600674 -18.8539949712 -5.8028309228 # SOLV-145-TIP3-H1-HT + 866 145 18 0.417 -18.4477235483 -18.5074620095 -6.5117315449 # SOLV-145-TIP3-H2-HT + 867 146 60 -0.834 -16.2998998153 -23.1874619715 -10.0068857985 # SOLV-146-TIP3-OH2-OT + 868 146 18 0.417 -16.4563310539 -22.2182568156 -9.9841243281 # SOLV-146-TIP3-H1-HT + 869 146 18 0.417 -17.1760739358 -23.5071047621 -10.2544204006 # SOLV-146-TIP3-H2-HT + 870 147 60 -0.834 -15.0298993940 -19.2781224425 -6.3036196804 # SOLV-147-TIP3-OH2-OT + 871 147 18 0.417 -15.4579324933 -19.6355564668 -5.5044540571 # SOLV-147-TIP3-H1-HT + 872 147 18 0.417 -15.8158184055 -19.2099457111 -6.8885110314 # SOLV-147-TIP3-H2-HT + 873 148 60 -0.834 -12.3174171647 -19.8818511815 -6.9418082924 # SOLV-148-TIP3-OH2-OT + 874 148 18 0.417 -13.2633442810 -19.9091341778 -6.6974984831 # SOLV-148-TIP3-H1-HT + 875 148 18 0.417 -11.9395072179 -20.6028167940 -6.4014780621 # SOLV-148-TIP3-H2-HT + 876 149 60 -0.834 -10.7513424777 -21.5117477091 -5.1984476055 # SOLV-149-TIP3-OH2-OT + 877 149 18 0.417 -11.2208949234 -22.3626851125 -5.1332746609 # SOLV-149-TIP3-H1-HT + 878 149 18 0.417 -10.9108734847 -21.1169667187 -4.3142754085 # SOLV-149-TIP3-H2-HT + 879 150 60 -0.834 -20.9832254492 -20.1555674641 -6.0158853046 # SOLV-150-TIP3-OH2-OT + 880 150 18 0.417 -20.7973170305 -20.9480106948 -6.5523000287 # SOLV-150-TIP3-H1-HT + 881 150 18 0.417 -20.8786129438 -20.5254333603 -5.1101831825 # SOLV-150-TIP3-H2-HT + 882 151 60 -0.834 -15.3303815729 -22.2089737686 -5.1279098698 # SOLV-151-TIP3-OH2-OT + 883 151 18 0.417 -15.4688168448 -22.7999211186 -5.8739108639 # SOLV-151-TIP3-H1-HT + 884 151 18 0.417 -16.1265433558 -21.6368510550 -5.1253661465 # SOLV-151-TIP3-H2-HT + 885 152 60 -0.834 -16.2173892171 -5.2688836378 -21.7552744165 # SOLV-152-TIP3-OH2-OT + 886 152 18 0.417 -15.2579068569 -5.4630381105 -21.7887285392 # SOLV-152-TIP3-H1-HT + 887 152 18 0.417 -16.2425481273 -4.4121714302 -21.3047564870 # SOLV-152-TIP3-H2-HT + 888 153 60 -0.834 -22.1705204667 -10.0816168704 -22.7180857433 # SOLV-153-TIP3-OH2-OT + 889 153 18 0.417 -21.3137650797 -10.3932310355 -22.3689083306 # SOLV-153-TIP3-H1-HT + 890 153 18 0.417 -22.6441649245 -10.8963665140 -22.8912592732 # SOLV-153-TIP3-H2-HT + 891 154 60 -0.834 -22.9023416772 -7.8162747888 -15.6158993442 # SOLV-154-TIP3-OH2-OT + 892 154 18 0.417 -23.4109533581 -8.4136324873 -15.0512181238 # SOLV-154-TIP3-H1-HT + 893 154 18 0.417 -22.5316932212 -7.2114353135 -14.9491977267 # SOLV-154-TIP3-H2-HT + 894 155 60 -0.834 -5.4978282191 -6.7701490442 -12.3434057852 # SOLV-155-TIP3-OH2-OT + 895 155 18 0.417 -5.4337047899 -6.3899515656 -11.4535593630 # SOLV-155-TIP3-H1-HT + 896 155 18 0.417 -4.6998452975 -6.4087253009 -12.7607439204 # SOLV-155-TIP3-H2-HT + 897 156 60 -0.834 -6.0721189010 -7.2081547495 -9.4462368913 # SOLV-156-TIP3-OH2-OT + 898 156 18 0.417 -6.6697348031 -7.7878634648 -9.9596697750 # SOLV-156-TIP3-H1-HT + 899 156 18 0.417 -5.4966216433 -7.8564325353 -9.0133043736 # SOLV-156-TIP3-H2-HT + 900 157 60 -0.834 -7.6065900511 -11.3247943051 -4.9313109798 # SOLV-157-TIP3-OH2-OT + 901 157 18 0.417 -8.4136834451 -11.1904312516 -4.3973273622 # SOLV-157-TIP3-H1-HT + 902 157 18 0.417 -7.0033025581 -10.6392176635 -4.5805672863 # SOLV-157-TIP3-H2-HT + 903 158 60 -0.834 -6.1172850121 -13.1028600745 -19.5580390006 # SOLV-158-TIP3-OH2-OT + 904 158 18 0.417 -5.3608147068 -12.4933906745 -19.4368223071 # SOLV-158-TIP3-H1-HT + 905 158 18 0.417 -5.9827346583 -13.7263260969 -18.8097743513 # SOLV-158-TIP3-H2-HT + 906 159 60 -0.834 -5.6704431630 -15.0298286628 -17.6211108022 # SOLV-159-TIP3-OH2-OT + 907 159 18 0.417 -6.5347709338 -15.3776610568 -17.3111864845 # SOLV-159-TIP3-H1-HT + 908 159 18 0.417 -5.1689399351 -14.9319477030 -16.7842378688 # SOLV-159-TIP3-H2-HT + 909 160 60 -0.834 -5.7656350344 -12.0477491315 -12.4841450249 # SOLV-160-TIP3-OH2-OT + 910 160 18 0.417 -5.2165109566 -12.7638642817 -12.8729174707 # SOLV-160-TIP3-H1-HT + 911 160 18 0.417 -5.4592688071 -11.2650912590 -12.9838505073 # SOLV-160-TIP3-H2-HT + 912 161 60 -0.834 -7.8758235500 -9.2159152270 -10.4503498304 # SOLV-161-TIP3-OH2-OT + 913 161 18 0.417 -8.8079896283 -9.0025363274 -10.5750294309 # SOLV-161-TIP3-H1-HT + 914 161 18 0.417 -7.6820252639 -9.5197814815 -11.3584180650 # SOLV-161-TIP3-H2-HT + 915 162 60 -0.834 -5.4920441072 -14.9873804136 -21.4279019211 # SOLV-162-TIP3-OH2-OT + 916 162 18 0.417 -6.0185479913 -14.6925401638 -22.1996273503 # SOLV-162-TIP3-H1-HT + 917 162 18 0.417 -5.7569972012 -14.3061510839 -20.7713084540 # SOLV-162-TIP3-H2-HT + 918 163 60 -0.834 -7.2161315026 -17.7373786596 -22.8527260416 # SOLV-163-TIP3-OH2-OT + 919 163 18 0.417 -6.8792047171 -17.4443891365 -23.7060842948 # SOLV-163-TIP3-H1-HT + 920 163 18 0.417 -7.5054795858 -18.6553924372 -23.0466873293 # SOLV-163-TIP3-H2-HT + 921 164 60 -0.834 -8.1324484114 -16.1885040555 -17.0456580446 # SOLV-164-TIP3-OH2-OT + 922 164 18 0.417 -8.1886062889 -17.1241881003 -17.3015205680 # SOLV-164-TIP3-H1-HT + 923 164 18 0.417 -8.5289761153 -16.1991216877 -16.1462316399 # SOLV-164-TIP3-H2-HT + 924 165 60 -0.834 -23.2578239021 -14.1445511109 -13.0607673341 # SOLV-165-TIP3-OH2-OT + 925 165 18 0.417 -23.1991026998 -14.4773589643 -13.9782263424 # SOLV-165-TIP3-H1-HT + 926 165 18 0.417 -22.3871258753 -14.4237341819 -12.7087106026 # SOLV-165-TIP3-H2-HT + 927 166 60 -0.834 -7.1038305285 -14.4000287518 -7.2074678433 # SOLV-166-TIP3-OH2-OT + 928 166 18 0.417 -6.5395152304 -15.1970562685 -7.3317045089 # SOLV-166-TIP3-H1-HT + 929 166 18 0.417 -6.6092342250 -13.7322716017 -7.7016276045 # SOLV-166-TIP3-H2-HT + 930 167 60 -0.834 -5.6885289334 -16.7097401535 -7.3829917810 # SOLV-167-TIP3-OH2-OT + 931 167 18 0.417 -6.5831520059 -17.1007179854 -7.2908829022 # SOLV-167-TIP3-H1-HT + 932 167 18 0.417 -5.1418751076 -17.4878967774 -7.1367364893 # SOLV-167-TIP3-H2-HT + 933 168 60 -0.834 -8.0611537563 -20.2985302281 -23.1887393354 # SOLV-168-TIP3-OH2-OT + 934 168 18 0.417 -7.3403780987 -20.8643792093 -22.8361397253 # SOLV-168-TIP3-H1-HT + 935 168 18 0.417 -8.8131260041 -20.5046540729 -22.6060571183 # SOLV-168-TIP3-H2-HT + 936 169 60 -0.834 -8.1797329705 -18.5879502870 -18.7878187831 # SOLV-169-TIP3-OH2-OT + 937 169 18 0.417 -7.8393171988 -19.5118238770 -18.7667517706 # SOLV-169-TIP3-H1-HT + 938 169 18 0.417 -7.4320555129 -18.1409018558 -19.2273178640 # SOLV-169-TIP3-H2-HT + 939 170 60 -0.834 -7.8846459067 -18.4016389544 -13.2973106584 # SOLV-170-TIP3-OH2-OT + 940 170 18 0.417 -6.9241401236 -18.2593582500 -13.4578297961 # SOLV-170-TIP3-H1-HT + 941 170 18 0.417 -7.9065082362 -18.2551913760 -12.3328984885 # SOLV-170-TIP3-H2-HT + 942 171 60 -0.834 -7.5702049412 -17.5164582026 -10.6145172542 # SOLV-171-TIP3-OH2-OT + 943 171 18 0.417 -8.3730669271 -17.1618632328 -10.1959935743 # SOLV-171-TIP3-H1-HT + 944 171 18 0.417 -7.0275866222 -16.7071530834 -10.7374073559 # SOLV-171-TIP3-H2-HT + 945 172 60 -0.834 -22.9815827486 -19.2431648095 -7.6974222022 # SOLV-172-TIP3-OH2-OT + 946 172 18 0.417 -22.3093928586 -19.4574324543 -7.0185648851 # SOLV-172-TIP3-H1-HT + 947 172 18 0.417 -23.8030050613 -19.2520534943 -7.1519824528 # SOLV-172-TIP3-H2-HT + 948 173 60 -0.834 -4.8780024290 -23.1518346478 -5.1426708229 # SOLV-173-TIP3-OH2-OT + 949 173 18 0.417 -5.0420939590 -24.0648413613 -5.3956376110 # SOLV-173-TIP3-H1-HT + 950 173 18 0.417 -5.2623099848 -22.6497039080 -5.8914356366 # SOLV-173-TIP3-H2-HT + 951 174 60 -0.834 -7.4294945915 -21.2657125257 -18.7840035413 # SOLV-174-TIP3-OH2-OT + 952 174 18 0.417 -7.3817745066 -21.7158410980 -17.9124739470 # SOLV-174-TIP3-H1-HT + 953 174 18 0.417 -8.1532184449 -21.7827432981 -19.1985282167 # SOLV-174-TIP3-H2-HT + 954 175 60 -0.834 -22.1067529110 -20.6962391009 -14.1829803859 # SOLV-175-TIP3-OH2-OT + 955 175 18 0.417 -21.6802364828 -21.5551497939 -14.0045516781 # SOLV-175-TIP3-H1-HT + 956 175 18 0.417 -21.4661909688 -20.0815266382 -13.7908883808 # SOLV-175-TIP3-H2-HT + 957 176 60 -0.834 -23.4422281077 -17.2772102710 -12.5863160947 # SOLV-176-TIP3-OH2-OT + 958 176 18 0.417 -22.8076706214 -17.5573203183 -13.2693262182 # SOLV-176-TIP3-H1-HT + 959 176 18 0.417 -23.0257701006 -16.4692605489 -12.2629667022 # SOLV-176-TIP3-H2-HT + 960 177 60 -0.834 -5.9795726940 -21.5663558709 -7.1373369801 # SOLV-177-TIP3-OH2-OT + 961 177 18 0.417 -6.8014250411 -21.0413154216 -7.0960671252 # SOLV-177-TIP3-H1-HT + 962 177 18 0.417 -6.1773786025 -22.1208659834 -7.9167650608 # SOLV-177-TIP3-H2-HT + 963 178 60 -0.834 -5.8324895991 -21.6129069486 -22.1535791541 # SOLV-178-TIP3-OH2-OT + 964 178 18 0.417 -5.1130920310 -21.9987813506 -22.6703796350 # SOLV-178-TIP3-H1-HT + 965 178 18 0.417 -5.3478015560 -20.9017168699 -21.6845009124 # SOLV-178-TIP3-H2-HT + 966 179 60 -0.834 -23.1015878343 -21.7249715244 -18.9968702064 # SOLV-179-TIP3-OH2-OT + 967 179 18 0.417 -23.9869398016 -21.7704799087 -19.3943933670 # SOLV-179-TIP3-H1-HT + 968 179 18 0.417 -22.7741690145 -20.8610008862 -19.3467010438 # SOLV-179-TIP3-H2-HT + 969 180 60 -0.834 -8.7194223416 -6.5096634082 -16.9394308414 # SOLV-180-TIP3-OH2-OT + 970 180 18 0.417 -7.9756656532 -6.5397615207 -17.5747103590 # SOLV-180-TIP3-H1-HT + 971 180 18 0.417 -8.3324658707 -6.0494654868 -16.1773787963 # SOLV-180-TIP3-H2-HT + 972 181 60 -0.834 -23.6325908070 -22.3274750031 -10.2752014701 # SOLV-181-TIP3-OH2-OT + 973 181 18 0.417 -24.4574629762 -22.8067375053 -10.1392261426 # SOLV-181-TIP3-H1-HT + 974 181 18 0.417 -23.7237208100 -21.9972894652 -11.1736356228 # SOLV-181-TIP3-H2-HT + 975 182 60 -0.834 -21.2175738445 -9.3686698697 -6.7030856160 # SOLV-182-TIP3-OH2-OT + 976 182 18 0.417 -21.7890045298 -9.9082699519 -7.2635161319 # SOLV-182-TIP3-H1-HT + 977 182 18 0.417 -21.5658578428 -9.5565828954 -5.8109643129 # SOLV-182-TIP3-H2-HT + 978 183 60 -0.834 -18.2109911992 -8.3945979350 -10.2419644709 # SOLV-183-TIP3-OH2-OT + 979 183 18 0.417 -18.5636131702 -7.5342453253 -10.5554925842 # SOLV-183-TIP3-H1-HT + 980 183 18 0.417 -17.2626230398 -8.2397920839 -10.4258687127 # SOLV-183-TIP3-H2-HT + 981 184 60 -0.834 -14.4917338265 -7.4505254957 -7.4630351762 # SOLV-184-TIP3-OH2-OT + 982 184 18 0.417 -14.0778849152 -7.4171236518 -6.5830574825 # SOLV-184-TIP3-H1-HT + 983 184 18 0.417 -13.9200747168 -6.8427473253 -7.9941814178 # SOLV-184-TIP3-H2-HT + 984 185 60 -0.834 -6.7025586180 -23.2296310471 -9.2945911839 # SOLV-185-TIP3-OH2-OT + 985 185 18 0.417 -7.3559291214 -22.6544369045 -9.7620244837 # SOLV-185-TIP3-H1-HT + 986 185 18 0.417 -6.6428273189 -23.9542046422 -9.9569180998 # SOLV-185-TIP3-H2-HT + 987 186 60 -0.834 -21.2791045431 -5.2544570986 -10.1540689505 # SOLV-186-TIP3-OH2-OT + 988 186 18 0.417 -22.1403954163 -4.8487469455 -10.3846992570 # SOLV-186-TIP3-H1-HT + 989 186 18 0.417 -21.2842363029 -5.1825604985 -9.1925577349 # SOLV-186-TIP3-H2-HT + 990 187 60 -0.834 -18.7601796150 -5.8243609438 -11.0557806493 # SOLV-187-TIP3-OH2-OT + 991 187 18 0.417 -19.6869160484 -5.5697339006 -10.8385731222 # SOLV-187-TIP3-H1-HT + 992 187 18 0.417 -18.6118435688 -5.3448541579 -11.8933739826 # SOLV-187-TIP3-H2-HT + 993 188 60 -0.834 -8.9131065393 -5.6320027790 -10.4379188359 # SOLV-188-TIP3-OH2-OT + 994 188 18 0.417 -9.0728265172 -4.7104987795 -10.7303643251 # SOLV-188-TIP3-H1-HT + 995 188 18 0.417 -8.7281187602 -6.0599993652 -11.2997926081 # SOLV-188-TIP3-H2-HT + 996 189 60 -0.834 -21.5203349812 -6.6830813498 -13.4258604230 # SOLV-189-TIP3-OH2-OT + 997 189 18 0.417 -21.7408411420 -7.1749043626 -12.6111612752 # SOLV-189-TIP3-H1-HT + 998 189 18 0.417 -20.7151048624 -7.1652096695 -13.7128264755 # SOLV-189-TIP3-H2-HT + 999 190 60 -0.834 -19.4145666262 -8.0485834509 -14.4365682308 # SOLV-190-TIP3-OH2-OT + 1000 190 18 0.417 -19.5745330881 -8.9826984405 -14.1638043446 # SOLV-190-TIP3-H1-HT + 1001 190 18 0.417 -18.5151252958 -7.9039504423 -14.0718057813 # SOLV-190-TIP3-H2-HT + 1002 191 60 -0.834 -16.8136116378 -7.8155895558 -13.4051449985 # SOLV-191-TIP3-OH2-OT + 1003 191 18 0.417 -16.7486744106 -8.7802844427 -13.5646009742 # SOLV-191-TIP3-H1-HT + 1004 191 18 0.417 -16.3643412275 -7.7473958506 -12.5412822048 # SOLV-191-TIP3-H2-HT + 1005 192 60 -0.834 -13.4825691373 -21.7321654168 -14.5010757978 # SOLV-192-TIP3-OH2-OT + 1006 192 18 0.417 -14.2222048490 -22.3633188104 -14.3680700121 # SOLV-192-TIP3-H1-HT + 1007 192 18 0.417 -12.7379527118 -22.3287969135 -14.6916825904 # SOLV-192-TIP3-H2-HT + 1008 193 60 -0.834 -8.2552721092 -23.7704092081 -14.3983105499 # SOLV-193-TIP3-OH2-OT + 1009 193 18 0.417 -7.6773797493 -23.3779693195 -15.0812648571 # SOLV-193-TIP3-H1-HT + 1010 193 18 0.417 -9.1083578280 -23.3635194829 -14.6164229557 # SOLV-193-TIP3-H2-HT + 1011 194 60 -0.834 -6.7511223439 -22.6917504435 -16.5370164221 # SOLV-194-TIP3-OH2-OT + 1012 194 18 0.417 -6.1107730859 -23.3038094750 -16.9304421641 # SOLV-194-TIP3-H1-HT + 1013 194 18 0.417 -6.1780702150 -21.9243103286 -16.2985335104 # SOLV-194-TIP3-H2-HT + 1014 195 60 -0.834 -20.8973276596 -22.9819160734 -16.8690216634 # SOLV-195-TIP3-OH2-OT + 1015 195 18 0.417 -21.6635506852 -23.3818214514 -17.3018059680 # SOLV-195-TIP3-H1-HT + 1016 195 18 0.417 -20.2629151273 -23.7324975552 -16.8037240415 # SOLV-195-TIP3-H2-HT + 1017 196 60 -0.834 -22.1463593147 -23.3610493284 -20.9573665973 # SOLV-196-TIP3-OH2-OT + 1018 196 18 0.417 -21.6451693359 -22.6412582793 -21.3970355726 # SOLV-196-TIP3-H1-HT + 1019 196 18 0.417 -22.5026955430 -22.8777042481 -20.1853648172 # SOLV-196-TIP3-H2-HT + 1020 197 60 -0.834 -16.2576475746 -23.1658674239 -17.1133388408 # SOLV-197-TIP3-OH2-OT + 1021 197 18 0.417 -15.4073564489 -22.7843761911 -17.3829477578 # SOLV-197-TIP3-H1-HT + 1022 197 18 0.417 -16.1201422508 -23.2394707659 -16.1508728452 # SOLV-197-TIP3-H2-HT + 1023 198 60 -0.834 -11.0569273656 -23.1856949150 -14.9755376728 # SOLV-198-TIP3-OH2-OT + 1024 198 18 0.417 -11.2504199372 -23.3908063577 -15.9091410122 # SOLV-198-TIP3-H1-HT + 1025 198 18 0.417 -11.4232661864 -23.9746701901 -14.5383533475 # SOLV-198-TIP3-H2-HT + 1026 199 60 -0.834 -9.4804100046 -22.7848185247 -19.7118758631 # SOLV-199-TIP3-OH2-OT + 1027 199 18 0.417 -10.3244565464 -22.3107083728 -19.5596321300 # SOLV-199-TIP3-H1-HT + 1028 199 18 0.417 -9.6674262076 -23.6444001268 -19.2761822918 # SOLV-199-TIP3-H2-HT + 1029 200 60 -0.834 -21.8858699398 -7.1622005732 -20.4686025189 # SOLV-200-TIP3-OH2-OT + 1030 200 18 0.417 -22.7324379090 -7.5949304825 -20.7224651434 # SOLV-200-TIP3-H1-HT + 1031 200 18 0.417 -22.2035057955 -6.3860659055 -19.9866645842 # SOLV-200-TIP3-H2-HT + 1032 201 60 -0.834 -20.4206131079 -21.5567382592 -22.1165058700 # SOLV-201-TIP3-OH2-OT + 1033 201 18 0.417 -20.1005931781 -22.0693738950 -22.8774983627 # SOLV-201-TIP3-H1-HT + 1034 201 18 0.417 -19.5854450509 -21.2142638794 -21.7289259658 # SOLV-201-TIP3-H2-HT + 1035 202 60 -0.834 -15.4414824085 -21.1992692467 -20.1074528043 # SOLV-202-TIP3-OH2-OT + 1036 202 18 0.417 -15.3666973348 -21.8722564850 -19.4163147272 # SOLV-202-TIP3-H1-HT + 1037 202 18 0.417 -15.1725583090 -20.3988576177 -19.6062076273 # SOLV-202-TIP3-H2-HT + 1038 203 60 -0.834 -13.6120529090 -6.1386004424 -21.7743121294 # SOLV-203-TIP3-OH2-OT + 1039 203 18 0.417 -12.6400067139 -5.9778002636 -21.8268665692 # SOLV-203-TIP3-H1-HT + 1040 203 18 0.417 -13.6502158080 -6.8549797525 -22.4485962842 # SOLV-203-TIP3-H2-HT + 1041 204 60 -0.834 -6.6738485666 -6.6355304726 -18.8669026405 # SOLV-204-TIP3-OH2-OT + 1042 204 18 0.417 -6.8515046229 -7.5271850940 -19.2525824450 # SOLV-204-TIP3-H1-HT + 1043 204 18 0.417 -6.8637766376 -6.0659917272 -19.6414684217 # SOLV-204-TIP3-H2-HT + 1044 205 60 -0.834 -20.7879835108 -22.6459233125 -7.4467016544 # SOLV-205-TIP3-OH2-OT + 1045 205 18 0.417 -21.6485393050 -23.0763687954 -7.3401329872 # SOLV-205-TIP3-H1-HT + 1046 205 18 0.417 -20.2532398466 -23.0886286250 -6.7516864348 # SOLV-205-TIP3-H2-HT + 1047 206 60 -0.834 -19.1348417091 -23.7173254763 -5.4302566949 # SOLV-206-TIP3-OH2-OT + 1048 206 18 0.417 -18.2176400112 -23.4992335769 -5.6330794352 # SOLV-206-TIP3-H1-HT + 1049 206 18 0.417 -19.0190753435 -24.5245429598 -4.9089881004 # SOLV-206-TIP3-H2-HT + 1050 207 60 -0.834 -20.7423693789 -6.2751817763 -22.9012820250 # SOLV-207-TIP3-OH2-OT + 1051 207 18 0.417 -21.0453759031 -6.5957787963 -22.0235795632 # SOLV-207-TIP3-H1-HT + 1052 207 18 0.417 -20.2512740094 -7.0376627273 -23.2405850079 # SOLV-207-TIP3-H2-HT + 1053 208 60 -0.834 -7.9902182852 -7.7105985212 -7.3848129206 # SOLV-208-TIP3-OH2-OT + 1054 208 18 0.417 -7.3870698676 -8.3734329163 -7.7795122457 # SOLV-208-TIP3-H1-HT + 1055 208 18 0.417 -7.3730479600 -6.9652637267 -7.2953106526 # SOLV-208-TIP3-H2-HT + 1056 209 60 -0.834 7.0143372782 -13.9422432447 -17.1163468225 # SOLV-209-TIP3-OH2-OT + 1057 209 18 0.417 6.8320063431 -12.9855943531 -17.2405617988 # SOLV-209-TIP3-H1-HT + 1058 209 18 0.417 6.3223205483 -14.3182797151 -17.6885552474 # SOLV-209-TIP3-H2-HT + 1059 210 60 -0.834 5.7781261217 -14.7678935127 -13.1976146528 # SOLV-210-TIP3-OH2-OT + 1060 210 18 0.417 5.9919669931 -15.1858440907 -12.3386875105 # SOLV-210-TIP3-H1-HT + 1061 210 18 0.417 5.3383689859 -15.5057698094 -13.6554304552 # SOLV-210-TIP3-H2-HT + 1062 211 60 -0.834 -2.0956220539 -15.2943137752 -11.8242043490 # SOLV-211-TIP3-OH2-OT + 1063 211 18 0.417 -2.0430850362 -16.0976430082 -11.2670433806 # SOLV-211-TIP3-H1-HT + 1064 211 18 0.417 -1.1939950842 -14.9553392775 -11.7418407730 # SOLV-211-TIP3-H2-HT + 1065 212 60 -0.834 9.5575495032 -11.6908861243 -14.9816596849 # SOLV-212-TIP3-OH2-OT + 1066 212 18 0.417 9.1261734673 -12.4129033925 -14.4972572280 # SOLV-212-TIP3-H1-HT + 1067 212 18 0.417 9.7943707984 -11.0758708912 -14.2618318830 # SOLV-212-TIP3-H2-HT + 1068 213 60 -0.834 -0.8078597267 -10.6313134660 -13.6390512784 # SOLV-213-TIP3-OH2-OT + 1069 213 18 0.417 -1.0445894454 -11.5499308456 -13.8886612880 # SOLV-213-TIP3-H1-HT + 1070 213 18 0.417 0.1419233271 -10.7442635403 -13.4459098241 # SOLV-213-TIP3-H2-HT + 1071 214 60 -0.834 -4.1666028226 -17.3299896769 -18.3386326846 # SOLV-214-TIP3-OH2-OT + 1072 214 18 0.417 -4.5554779013 -16.5035727994 -17.9956325535 # SOLV-214-TIP3-H1-HT + 1073 214 18 0.417 -4.7972329139 -17.5224865548 -19.0521343267 # SOLV-214-TIP3-H2-HT + 1074 215 60 -0.834 -3.7728082533 -15.0302822153 -15.5776618640 # SOLV-215-TIP3-OH2-OT + 1075 215 18 0.417 -3.4446383378 -15.9247812529 -15.3278003265 # SOLV-215-TIP3-H1-HT + 1076 215 18 0.417 -2.9477257355 -14.5494507469 -15.7221955877 # SOLV-215-TIP3-H2-HT + 1077 216 60 -0.834 6.8061227042 -6.7363218819 -14.6370819994 # SOLV-216-TIP3-OH2-OT + 1078 216 18 0.417 7.1773550665 -7.4050620807 -15.2454102555 # SOLV-216-TIP3-H1-HT + 1079 216 18 0.417 6.4435475049 -7.2890009860 -13.9333275239 # SOLV-216-TIP3-H2-HT + 1080 217 60 -0.834 4.1166899219 -12.2985141318 -12.9161270849 # SOLV-217-TIP3-OH2-OT + 1081 217 18 0.417 4.5522294782 -13.0659069171 -13.3315857514 # SOLV-217-TIP3-H1-HT + 1082 217 18 0.417 4.8591911722 -12.0038245986 -12.3471189713 # SOLV-217-TIP3-H2-HT + 1083 218 60 -0.834 13.0082364125 -20.7442490659 -12.1957867479 # SOLV-218-TIP3-OH2-OT + 1084 218 18 0.417 13.2108587307 -20.0550520517 -11.5310861959 # SOLV-218-TIP3-H1-HT + 1085 218 18 0.417 13.4660853351 -20.3980000896 -12.9801860622 # SOLV-218-TIP3-H2-HT + 1086 219 60 -0.834 7.3550447749 -17.9777096579 -12.9110715860 # SOLV-219-TIP3-OH2-OT + 1087 219 18 0.417 7.6046869691 -18.9176664814 -12.7980508910 # SOLV-219-TIP3-H1-HT + 1088 219 18 0.417 7.1811339647 -17.9528592508 -13.8720706537 # SOLV-219-TIP3-H2-HT + 1089 220 60 -0.834 0.8026618424 -19.8851867067 -15.4773892055 # SOLV-220-TIP3-OH2-OT + 1090 220 18 0.417 0.8917406859 -19.0177754142 -15.9235341513 # SOLV-220-TIP3-H1-HT + 1091 220 18 0.417 0.3411362643 -20.3869066517 -16.1774853302 # SOLV-220-TIP3-H2-HT + 1092 221 60 -0.834 8.5005036340 -19.6210913376 -17.2843236541 # SOLV-221-TIP3-OH2-OT + 1093 221 18 0.417 8.9707813963 -19.9573213295 -16.4823194933 # SOLV-221-TIP3-H1-HT + 1094 221 18 0.417 9.2358230510 -19.2036153619 -17.7680497842 # SOLV-221-TIP3-H2-HT + 1095 222 60 -0.834 -2.8586592926 -17.5021385488 -14.8119050798 # SOLV-222-TIP3-OH2-OT + 1096 222 18 0.417 -2.2046003375 -17.9575464714 -14.2479500740 # SOLV-222-TIP3-H1-HT + 1097 222 18 0.417 -2.5958878102 -17.8534874153 -15.6889442053 # SOLV-222-TIP3-H2-HT + 1098 223 60 -0.834 2.0635426676 -16.0149509962 -15.1829791997 # SOLV-223-TIP3-OH2-OT + 1099 223 18 0.417 2.9136299256 -16.4283849097 -14.9153973686 # SOLV-223-TIP3-H1-HT + 1100 223 18 0.417 1.6993305951 -16.6861600913 -15.7995961765 # SOLV-223-TIP3-H2-HT + 1101 224 60 -0.834 13.4637304626 -19.2080231580 -9.9162765800 # SOLV-224-TIP3-OH2-OT + 1102 224 18 0.417 12.6528167064 -18.6751658170 -10.0565378946 # SOLV-224-TIP3-H1-HT + 1103 224 18 0.417 13.5707853900 -19.1343967719 -8.9526012119 # SOLV-224-TIP3-H2-HT + 1104 225 60 -0.834 -0.5604398344 -20.9185913465 -11.3853626978 # SOLV-225-TIP3-OH2-OT + 1105 225 18 0.417 -0.8435071035 -20.3828065141 -12.1491301446 # SOLV-225-TIP3-H1-HT + 1106 225 18 0.417 -1.3071389671 -20.7526884680 -10.7717752173 # SOLV-225-TIP3-H2-HT + 1107 226 60 -0.834 6.4699696539 -11.4595298027 -18.1079688233 # SOLV-226-TIP3-OH2-OT + 1108 226 18 0.417 6.4222239990 -11.3168813409 -19.0694888813 # SOLV-226-TIP3-H1-HT + 1109 226 18 0.417 6.0196000278 -10.6528087382 -17.7749579795 # SOLV-226-TIP3-H2-HT + 1110 227 60 -0.834 2.0127035740 -13.1975213347 -11.4452382913 # SOLV-227-TIP3-OH2-OT + 1111 227 18 0.417 1.5040854642 -12.4283913190 -11.1085669031 # SOLV-227-TIP3-H1-HT + 1112 227 18 0.417 2.7589528120 -12.7588547638 -11.9095936670 # SOLV-227-TIP3-H2-HT + 1113 228 60 -0.834 9.7085358268 -20.2116526236 -14.9338539948 # SOLV-228-TIP3-OH2-OT + 1114 228 18 0.417 9.2304569913 -20.7279863561 -14.2670069954 # SOLV-228-TIP3-H1-HT + 1115 228 18 0.417 10.2447359750 -19.6202272020 -14.3624852327 # SOLV-228-TIP3-H2-HT + 1116 229 60 -0.834 -0.9937205474 -19.1747587502 -13.5348410352 # SOLV-229-TIP3-OH2-OT + 1117 229 18 0.417 -0.4056177468 -18.5854530844 -13.0101345733 # SOLV-229-TIP3-H1-HT + 1118 229 18 0.417 -0.3408957047 -19.5147188037 -14.1898918839 # SOLV-229-TIP3-H2-HT + 1119 230 60 -0.834 0.4577733212 -11.1263851582 -10.3808843496 # SOLV-230-TIP3-OH2-OT + 1120 230 18 0.417 0.4535154435 -10.1547080980 -10.5139191561 # SOLV-230-TIP3-H1-HT + 1121 230 18 0.417 -0.4616667085 -11.2489631731 -10.0699215913 # SOLV-230-TIP3-H2-HT + 1122 231 60 -0.834 -3.8148271436 -11.4660023126 -19.6400988631 # SOLV-231-TIP3-OH2-OT + 1123 231 18 0.417 -3.9368031807 -11.0128423992 -20.4959578134 # SOLV-231-TIP3-H1-HT + 1124 231 18 0.417 -3.5036785471 -10.7250884498 -19.0764376354 # SOLV-231-TIP3-H2-HT + 1125 232 60 -0.834 9.9680832078 -9.7502458951 -12.9186438342 # SOLV-232-TIP3-OH2-OT + 1126 232 18 0.417 8.9993047891 -9.7140714929 -12.7400362238 # SOLV-232-TIP3-H1-HT + 1127 232 18 0.417 10.1607053460 -8.8076460976 -13.0977842815 # SOLV-232-TIP3-H2-HT + 1128 233 60 -0.834 10.7100959513 -21.5251432652 -10.8681403221 # SOLV-233-TIP3-OH2-OT + 1129 233 18 0.417 9.8974514670 -21.5405139082 -11.3918689711 # SOLV-233-TIP3-H1-HT + 1130 233 18 0.417 11.3843186895 -21.2702056239 -11.5376050415 # SOLV-233-TIP3-H2-HT + 1131 234 60 -0.834 3.0451017605 -23.2797084202 -14.4209282664 # SOLV-234-TIP3-OH2-OT + 1132 234 18 0.417 3.1010218765 -24.2342561942 -14.2727844145 # SOLV-234-TIP3-H1-HT + 1133 234 18 0.417 2.2463213083 -23.0388701413 -13.9041636399 # SOLV-234-TIP3-H2-HT + 1134 235 60 -0.834 8.0584992777 -8.1533627148 -16.7056711436 # SOLV-235-TIP3-OH2-OT + 1135 235 18 0.417 8.5153069370 -9.0032743323 -16.9178041767 # SOLV-235-TIP3-H1-HT + 1136 235 18 0.417 8.8419219633 -7.5541991424 -16.6930346200 # SOLV-235-TIP3-H2-HT + 1137 236 60 -0.834 9.3682118675 -10.4148436722 -17.4474439094 # SOLV-236-TIP3-OH2-OT + 1138 236 18 0.417 8.9357312410 -11.0969711180 -17.9763369596 # SOLV-236-TIP3-H1-HT + 1139 236 18 0.417 9.5265362197 -10.8953667406 -16.6050104779 # SOLV-236-TIP3-H2-HT + 1140 237 60 -0.834 11.0585119596 -11.8125329731 -9.3188824973 # SOLV-237-TIP3-OH2-OT + 1141 237 18 0.417 10.9861930316 -12.4120186519 -10.0929484432 # SOLV-237-TIP3-H1-HT + 1142 237 18 0.417 11.1729565223 -10.9417749598 -9.7587183655 # SOLV-237-TIP3-H2-HT + 1143 238 60 -0.834 5.5422250153 -14.8150304323 -19.2808450471 # SOLV-238-TIP3-OH2-OT + 1144 238 18 0.417 4.8846187359 -14.1371404542 -19.5409633117 # SOLV-238-TIP3-H1-HT + 1145 238 18 0.417 6.1827590202 -14.7505206779 -20.0094137687 # SOLV-238-TIP3-H2-HT + 1146 239 60 -0.834 5.4845338159 -16.2246411169 -22.3498843333 # SOLV-239-TIP3-OH2-OT + 1147 239 18 0.417 6.2491755779 -16.0072891118 -21.7870392993 # SOLV-239-TIP3-H1-HT + 1148 239 18 0.417 5.9038585098 -16.5768406317 -23.1411528796 # SOLV-239-TIP3-H2-HT + 1149 240 60 -0.834 12.8403580661 -15.3066049383 -11.0686487231 # SOLV-240-TIP3-OH2-OT + 1150 240 18 0.417 12.1219447360 -14.6430887393 -11.1419535774 # SOLV-240-TIP3-H1-HT + 1151 240 18 0.417 13.4352821765 -15.0003069017 -11.7853469985 # SOLV-240-TIP3-H2-HT + 1152 241 60 -0.834 9.1167652495 -14.6050699611 -18.6706300387 # SOLV-241-TIP3-OH2-OT + 1153 241 18 0.417 8.4298183507 -14.3578778643 -18.0048832412 # SOLV-241-TIP3-H1-HT + 1154 241 18 0.417 9.7342689795 -15.1078449275 -18.0986079614 # SOLV-241-TIP3-H2-HT + 1155 242 60 -0.834 8.7921467991 -16.5669176145 -9.2039915495 # SOLV-242-TIP3-OH2-OT + 1156 242 18 0.417 8.7457205510 -15.8389025507 -8.5533181994 # SOLV-242-TIP3-H1-HT + 1157 242 18 0.417 8.1310742971 -16.2690577285 -9.8606105318 # SOLV-242-TIP3-H2-HT + 1158 243 60 -0.834 0.6137720528 -14.0583233376 -16.5046666380 # SOLV-243-TIP3-OH2-OT + 1159 243 18 0.417 0.3746796946 -14.4503378260 -17.3706764712 # SOLV-243-TIP3-H1-HT + 1160 243 18 0.417 1.1785351276 -14.7585302866 -16.1127677818 # SOLV-243-TIP3-H2-HT + 1161 244 60 -0.834 2.0525268626 -10.5337914804 -13.8948653695 # SOLV-244-TIP3-OH2-OT + 1162 244 18 0.417 2.1614559432 -10.5923569891 -14.8577090503 # SOLV-244-TIP3-H1-HT + 1163 244 18 0.417 2.7776264670 -11.1090876316 -13.5720603040 # SOLV-244-TIP3-H2-HT + 1164 245 60 -0.834 0.7288443181 -15.1160295177 -12.9251638266 # SOLV-245-TIP3-OH2-OT + 1165 245 18 0.417 1.3000196050 -15.3448036819 -13.6928402273 # SOLV-245-TIP3-H1-HT + 1166 245 18 0.417 1.2855002118 -14.4626878589 -12.4441749739 # SOLV-245-TIP3-H2-HT + 1167 246 60 -0.834 7.3638850303 -9.6151032925 -12.2009691593 # SOLV-246-TIP3-OH2-OT + 1168 246 18 0.417 7.2074776446 -8.9264582069 -11.5265777784 # SOLV-246-TIP3-H1-HT + 1169 246 18 0.417 6.9616367829 -10.4114339077 -11.7981285546 # SOLV-246-TIP3-H2-HT + 1170 247 60 -0.834 2.1050877511 -10.8524707232 -8.1962274566 # SOLV-247-TIP3-OH2-OT + 1171 247 18 0.417 1.4586235148 -10.2249343882 -7.7945389458 # SOLV-247-TIP3-H1-HT + 1172 247 18 0.417 1.5910336227 -11.1214951636 -8.9852699076 # SOLV-247-TIP3-H2-HT + 1173 248 60 -0.834 7.7948710021 -15.3639781995 -20.9455359691 # SOLV-248-TIP3-OH2-OT + 1174 248 18 0.417 8.3060202402 -15.0082510273 -20.1817703727 # SOLV-248-TIP3-H1-HT + 1175 248 18 0.417 8.2776211330 -14.9428262968 -21.6958535366 # SOLV-248-TIP3-H2-HT + 1176 249 60 -0.834 -1.1418484613 -14.8265005307 -8.7298651996 # SOLV-249-TIP3-OH2-OT + 1177 249 18 0.417 -1.0770077193 -14.0098051887 -8.1980908705 # SOLV-249-TIP3-H1-HT + 1178 249 18 0.417 -2.1037773362 -14.8504930694 -8.9105343325 # SOLV-249-TIP3-H2-HT + 1179 250 60 -0.834 5.5778997324 -8.9526001786 -17.4024178183 # SOLV-250-TIP3-OH2-OT + 1180 250 18 0.417 6.4710165471 -8.6806877737 -17.1049271137 # SOLV-250-TIP3-H1-HT + 1181 250 18 0.417 5.2324380036 -8.1272900051 -17.7629539298 # SOLV-250-TIP3-H2-HT + 1182 251 60 -0.834 0.1049273751 -9.1434456411 -7.6088167135 # SOLV-251-TIP3-OH2-OT + 1183 251 18 0.417 -0.0395988997 -8.7657378902 -8.4927164117 # SOLV-251-TIP3-H1-HT + 1184 251 18 0.417 -0.7821818557 -9.1117689673 -7.1979358264 # SOLV-251-TIP3-H2-HT + 1185 252 60 -0.834 11.2869249717 -23.6598642173 -21.4907010133 # SOLV-252-TIP3-OH2-OT + 1186 252 18 0.417 10.6734299934 -23.2621406815 -20.8395714227 # SOLV-252-TIP3-H1-HT + 1187 252 18 0.417 11.8368154951 -22.8923049847 -21.7541366513 # SOLV-252-TIP3-H2-HT + 1188 253 60 -0.834 -0.2462201200 -14.9030077592 -19.0807144192 # SOLV-253-TIP3-OH2-OT + 1189 253 18 0.417 -0.8269988135 -14.2554111718 -19.5320173717 # SOLV-253-TIP3-H1-HT + 1190 253 18 0.417 -0.7212854728 -15.7308009868 -19.2207949479 # SOLV-253-TIP3-H2-HT + 1191 254 60 -0.834 12.8232512544 -9.2094614997 -22.6697038308 # SOLV-254-TIP3-OH2-OT + 1192 254 18 0.417 13.0908686475 -8.2863966485 -22.4879195269 # SOLV-254-TIP3-H1-HT + 1193 254 18 0.417 13.6659968818 -9.6870125414 -22.5490641179 # SOLV-254-TIP3-H2-HT + 1194 255 60 -0.834 -4.3646055808 -12.5023190706 -10.0868161890 # SOLV-255-TIP3-OH2-OT + 1195 255 18 0.417 -4.8609510112 -12.4533161528 -10.9295945351 # SOLV-255-TIP3-H1-HT + 1196 255 18 0.417 -4.1799053807 -13.4612810149 -10.0016558073 # SOLV-255-TIP3-H2-HT + 1197 256 60 -0.834 -4.4630049598 -9.6609911823 -13.4186411709 # SOLV-256-TIP3-OH2-OT + 1198 256 18 0.417 -3.5224847614 -9.8708383907 -13.3249039760 # SOLV-256-TIP3-H1-HT + 1199 256 18 0.417 -4.5789238993 -8.9862554769 -12.7311385202 # SOLV-256-TIP3-H2-HT + 1200 257 60 -0.834 13.6981280174 -8.9183597886 -7.3252755147 # SOLV-257-TIP3-OH2-OT + 1201 257 18 0.417 13.5064167116 -9.8735614315 -7.3939411584 # SOLV-257-TIP3-H1-HT + 1202 257 18 0.417 12.8125021801 -8.5737033932 -7.0682495778 # SOLV-257-TIP3-H2-HT + 1203 258 60 -0.834 4.4829297348 -9.5282267926 -8.7433771384 # SOLV-258-TIP3-OH2-OT + 1204 258 18 0.417 4.5300630284 -8.7946132329 -8.0895992375 # SOLV-258-TIP3-H1-HT + 1205 258 18 0.417 3.6208499224 -9.9295878550 -8.5021052527 # SOLV-258-TIP3-H2-HT + 1206 259 60 -0.834 5.3233482779 -6.0379395680 -18.8799743153 # SOLV-259-TIP3-OH2-OT + 1207 259 18 0.417 5.1010357806 -5.8924144982 -19.8146940952 # SOLV-259-TIP3-H1-HT + 1208 259 18 0.417 5.0855754719 -5.1800200430 -18.4761912122 # SOLV-259-TIP3-H2-HT + 1209 260 60 -0.834 -1.3241174672 -7.1057884077 -16.9614321812 # SOLV-260-TIP3-OH2-OT + 1210 260 18 0.417 -1.1566850175 -7.4444769634 -16.0543863720 # SOLV-260-TIP3-H1-HT + 1211 260 18 0.417 -1.8011396538 -7.8496195279 -17.3709153694 # SOLV-260-TIP3-H2-HT + 1212 261 60 -0.834 7.9097242777 -6.5183850146 -21.9307053269 # SOLV-261-TIP3-OH2-OT + 1213 261 18 0.417 8.5207569065 -7.0987927702 -22.4365919486 # SOLV-261-TIP3-H1-HT + 1214 261 18 0.417 8.1684739158 -6.7154873792 -21.0108702517 # SOLV-261-TIP3-H2-HT + 1215 262 60 -0.834 7.9801243248 -6.6261480950 -19.1673538144 # SOLV-262-TIP3-OH2-OT + 1216 262 18 0.417 7.0259049175 -6.5133289850 -18.9741308580 # SOLV-262-TIP3-H1-HT + 1217 262 18 0.417 8.2594801795 -7.1662073420 -18.4083148616 # SOLV-262-TIP3-H2-HT + 1218 263 60 -0.834 10.6492002659 -17.7250162310 -7.1002693573 # SOLV-263-TIP3-OH2-OT + 1219 263 18 0.417 10.0021330952 -17.4254230968 -7.7577432497 # SOLV-263-TIP3-H1-HT + 1220 263 18 0.417 10.7621888021 -18.6642754188 -7.3554983668 # SOLV-263-TIP3-H2-HT + 1221 264 60 -0.834 -2.1305804634 -11.0392143359 -9.3662899242 # SOLV-264-TIP3-OH2-OT + 1222 264 18 0.417 -1.8672366197 -11.4834193553 -8.5333363831 # SOLV-264-TIP3-H1-HT + 1223 264 18 0.417 -2.9021342792 -11.5789590953 -9.6361979524 # SOLV-264-TIP3-H2-HT + 1224 265 60 -0.834 0.6197491486 -22.8079168849 -13.0090010954 # SOLV-265-TIP3-OH2-OT + 1225 265 18 0.417 -0.1920104271 -22.7381576357 -13.5548486957 # SOLV-265-TIP3-H1-HT + 1226 265 18 0.417 0.3575754449 -22.1968671853 -12.2896973301 # SOLV-265-TIP3-H2-HT + 1227 266 60 -0.834 5.2521990224 -22.8968739348 -9.4402206572 # SOLV-266-TIP3-OH2-OT + 1228 266 18 0.417 5.3661841604 -23.5713262950 -8.7646999104 # SOLV-266-TIP3-H1-HT + 1229 266 18 0.417 4.3096172590 -23.0045151966 -9.6780670047 # SOLV-266-TIP3-H2-HT + 1230 267 60 -0.834 8.2745441808 -19.2740210403 -8.9060139689 # SOLV-267-TIP3-OH2-OT + 1231 267 18 0.417 7.6533482024 -19.3458938677 -8.1452484514 # SOLV-267-TIP3-H1-HT + 1232 267 18 0.417 8.3016232288 -18.3112274708 -9.0782719409 # SOLV-267-TIP3-H2-HT + 1233 268 60 -0.834 9.3046988214 -14.5602366647 -23.1023269546 # SOLV-268-TIP3-OH2-OT + 1234 268 18 0.417 9.3540676436 -15.1464081125 -23.8787083078 # SOLV-268-TIP3-H1-HT + 1235 268 18 0.417 10.2126049078 -14.2102312698 -23.0749043049 # SOLV-268-TIP3-H2-HT + 1236 269 60 -0.834 5.1859530266 -20.3747487768 -22.3033615054 # SOLV-269-TIP3-OH2-OT + 1237 269 18 0.417 4.5151929648 -20.6396328870 -21.6477496493 # SOLV-269-TIP3-H1-HT + 1238 269 18 0.417 4.7672327566 -20.6830476485 -23.1306010338 # SOLV-269-TIP3-H2-HT + 1239 270 60 -0.834 0.6228912657 -17.6835938558 -11.9083659435 # SOLV-270-TIP3-OH2-OT + 1240 270 18 0.417 -0.0497144001 -17.6409703608 -11.1974430889 # SOLV-270-TIP3-H1-HT + 1241 270 18 0.417 0.6502118826 -16.7494489801 -12.2066492293 # SOLV-270-TIP3-H2-HT + 1242 271 60 -0.834 0.7036556394 -17.6221362154 -16.9677803327 # SOLV-271-TIP3-OH2-OT + 1243 271 18 0.417 -0.2641140481 -17.7589837012 -17.0586394273 # SOLV-271-TIP3-H1-HT + 1244 271 18 0.417 0.9989591587 -17.9377341958 -17.8523143263 # SOLV-271-TIP3-H2-HT + 1245 272 60 -0.834 6.1223994120 -17.3011362971 -18.1920709608 # SOLV-272-TIP3-OH2-OT + 1246 272 18 0.417 5.8850198839 -16.4193405645 -18.5541991448 # SOLV-272-TIP3-H1-HT + 1247 272 18 0.417 6.8102822112 -17.5956008872 -18.8210225593 # SOLV-272-TIP3-H2-HT + 1248 273 60 -0.834 5.2829539591 -17.1029440646 -6.9914984342 # SOLV-273-TIP3-OH2-OT + 1249 273 18 0.417 4.7538575414 -17.8528376176 -6.6377307512 # SOLV-273-TIP3-H1-HT + 1250 273 18 0.417 6.1167147327 -17.2345166777 -6.5004431499 # SOLV-273-TIP3-H2-HT + 1251 274 60 -0.834 7.0622332693 -17.8649231807 -15.6232053722 # SOLV-274-TIP3-OH2-OT + 1252 274 18 0.417 6.6350925647 -17.3886881879 -16.3645879253 # SOLV-274-TIP3-H1-HT + 1253 274 18 0.417 7.4715364354 -18.5918221168 -16.1353007256 # SOLV-274-TIP3-H2-HT + 1254 275 60 -0.834 -1.6054403932 -17.5530680378 -10.2619983365 # SOLV-275-TIP3-OH2-OT + 1255 275 18 0.417 -1.2952843017 -17.2465276724 -9.3968225723 # SOLV-275-TIP3-H1-HT + 1256 275 18 0.417 -2.0254266840 -18.4108230437 -10.0302312108 # SOLV-275-TIP3-H2-HT + 1257 276 60 -0.834 2.2472654566 -20.1738187562 -23.4697314084 # SOLV-276-TIP3-OH2-OT + 1258 276 18 0.417 1.7023166345 -20.3358185318 -22.6779935735 # SOLV-276-TIP3-H1-HT + 1259 276 18 0.417 1.5722852581 -20.0748555674 -24.1681980316 # SOLV-276-TIP3-H2-HT + 1260 277 60 -0.834 -4.9709127016 -20.6749183309 -16.2497884096 # SOLV-277-TIP3-OH2-OT + 1261 277 18 0.417 -4.4513409661 -20.5338141268 -15.4303683791 # SOLV-277-TIP3-H1-HT + 1262 277 18 0.417 -4.2857671200 -20.7201135229 -16.9248876782 # SOLV-277-TIP3-H2-HT + 1263 278 60 -0.834 -4.2514915111 -19.6445156969 -20.9265776387 # SOLV-278-TIP3-OH2-OT + 1264 278 18 0.417 -3.4742745878 -19.2539182628 -21.3793941716 # SOLV-278-TIP3-H1-HT + 1265 278 18 0.417 -4.7580010723 -18.8358584307 -20.7182385488 # SOLV-278-TIP3-H2-HT + 1266 279 60 -0.834 6.4385730434 -16.2822592642 -11.0124215314 # SOLV-279-TIP3-OH2-OT + 1267 279 18 0.417 6.7927760134 -16.9003464523 -11.6958363366 # SOLV-279-TIP3-H1-HT + 1268 279 18 0.417 5.8195767362 -16.8792491025 -10.5427952550 # SOLV-279-TIP3-H2-HT + 1269 280 60 -0.834 3.6379702602 -20.1123236981 -15.9894255699 # SOLV-280-TIP3-OH2-OT + 1270 280 18 0.417 2.7328255424 -20.1817270335 -15.6284208270 # SOLV-280-TIP3-H1-HT + 1271 280 18 0.417 4.1621801078 -20.5548773432 -15.2890671947 # SOLV-280-TIP3-H2-HT + 1272 281 60 -0.834 -1.8916297828 -18.4345300105 -17.2460171620 # SOLV-281-TIP3-OH2-OT + 1273 281 18 0.417 -2.6932000901 -18.1862151050 -17.7623574999 # SOLV-281-TIP3-H1-HT + 1274 281 18 0.417 -1.6111786214 -19.2791852480 -17.6525184503 # SOLV-281-TIP3-H2-HT + 1275 282 60 -0.834 1.3925023746 -18.5870334214 -19.3955888687 # SOLV-282-TIP3-OH2-OT + 1276 282 18 0.417 2.3701701047 -18.5842750364 -19.3333176718 # SOLV-282-TIP3-H1-HT + 1277 282 18 0.417 1.2128190117 -18.0167620687 -20.1765097926 # SOLV-282-TIP3-H2-HT + 1278 283 60 -0.834 7.6445433306 -20.7084502801 -12.7733470115 # SOLV-283-TIP3-OH2-OT + 1279 283 18 0.417 7.1498950110 -20.7110338179 -11.9239354982 # SOLV-283-TIP3-H1-HT + 1280 283 18 0.417 6.9785837130 -21.0901025996 -13.3673075092 # SOLV-283-TIP3-H2-HT + 1281 284 60 -0.834 0.6277227462 -17.2852685022 -21.6556135628 # SOLV-284-TIP3-OH2-OT + 1282 284 18 0.417 -0.0170842806 -17.6015634327 -22.2994360067 # SOLV-284-TIP3-H1-HT + 1283 284 18 0.417 1.3532895419 -16.9406273060 -22.2165556273 # SOLV-284-TIP3-H2-HT + 1284 285 60 -0.834 -1.3470999658 -12.5408645316 -7.1004931329 # SOLV-285-TIP3-OH2-OT + 1285 285 18 0.417 -0.6745343858 -12.2590771937 -6.4631831488 # SOLV-285-TIP3-H1-HT + 1286 285 18 0.417 -2.1268087193 -12.6384740664 -6.5143750983 # SOLV-285-TIP3-H2-HT + 1287 286 60 -0.834 4.3550979693 -17.2317325903 -14.1358323794 # SOLV-286-TIP3-OH2-OT + 1288 286 18 0.417 5.0504072603 -17.7700599675 -14.5412168331 # SOLV-286-TIP3-H1-HT + 1289 286 18 0.417 4.0344643613 -17.8192728961 -13.4189079800 # SOLV-286-TIP3-H2-HT + 1290 287 60 -0.834 -0.5937611528 -20.9245505446 -17.6863226655 # SOLV-287-TIP3-OH2-OT + 1291 287 18 0.417 -1.1985971811 -21.6520856229 -17.4256063883 # SOLV-287-TIP3-H1-HT + 1292 287 18 0.417 0.0990845788 -21.4120825733 -18.1546941103 # SOLV-287-TIP3-H2-HT + 1293 288 60 -0.834 3.2407945401 -18.5680463056 -11.8705438961 # SOLV-288-TIP3-OH2-OT + 1294 288 18 0.417 2.3596373128 -18.1493870320 -11.7903904313 # SOLV-288-TIP3-H1-HT + 1295 288 18 0.417 3.7089033376 -18.2579719478 -11.0675463334 # SOLV-288-TIP3-H2-HT + 1296 289 60 -0.834 3.6874490761 -12.8383058730 -20.0288026286 # SOLV-289-TIP3-OH2-OT + 1297 289 18 0.417 2.9326451701 -13.2730703512 -20.4798469966 # SOLV-289-TIP3-H1-HT + 1298 289 18 0.417 3.2777589047 -12.6354184680 -19.1547180648 # SOLV-289-TIP3-H2-HT + 1299 290 60 -0.834 10.8423482577 -13.4355625620 -11.5437531830 # SOLV-290-TIP3-OH2-OT + 1300 290 18 0.417 11.4084283273 -12.8717318049 -12.1103030868 # SOLV-290-TIP3-H1-HT + 1301 290 18 0.417 10.0593737775 -13.5886297174 -12.1156109965 # SOLV-290-TIP3-H2-HT + 1302 291 60 -0.834 7.8859249581 -20.0898786773 -21.8084001407 # SOLV-291-TIP3-OH2-OT + 1303 291 18 0.417 6.9423880814 -20.1575662471 -22.0776820355 # SOLV-291-TIP3-H1-HT + 1304 291 18 0.417 7.9019897031 -19.2354987832 -21.3366075396 # SOLV-291-TIP3-H2-HT + 1305 292 60 -0.834 5.0544558186 -12.4436924407 -8.8880272654 # SOLV-292-TIP3-OH2-OT + 1306 292 18 0.417 5.0878762755 -12.7823911549 -7.9839985022 # SOLV-292-TIP3-H1-HT + 1307 292 18 0.417 4.8436284007 -11.5071617638 -8.7486327099 # SOLV-292-TIP3-H2-HT + 1308 293 60 -0.834 8.1428179405 -17.9702210799 -20.0472887322 # SOLV-293-TIP3-OH2-OT + 1309 293 18 0.417 9.0379498226 -18.0550091237 -19.6653097501 # SOLV-293-TIP3-H1-HT + 1310 293 18 0.417 8.1427373318 -17.0552632378 -20.3943739815 # SOLV-293-TIP3-H2-HT + 1311 294 60 -0.834 -0.9881336939 -13.3015383599 -14.3844777517 # SOLV-294-TIP3-OH2-OT + 1312 294 18 0.417 -0.4158602076 -13.4559440180 -15.1655445093 # SOLV-294-TIP3-H1-HT + 1313 294 18 0.417 -0.6471838562 -13.9775457690 -13.7744957837 # SOLV-294-TIP3-H2-HT + 1314 295 60 -0.834 5.7872628191 -11.2831079405 -20.8288835822 # SOLV-295-TIP3-OH2-OT + 1315 295 18 0.417 5.4072840230 -10.3865619294 -20.6788507389 # SOLV-295-TIP3-H1-HT + 1316 295 18 0.417 5.0375542715 -11.8586980496 -20.5644377953 # SOLV-295-TIP3-H2-HT + 1317 296 60 -0.834 -3.9240968495 -15.0365405195 -8.9568472121 # SOLV-296-TIP3-OH2-OT + 1318 296 18 0.417 -4.0045273238 -15.4356656892 -8.0686688029 # SOLV-296-TIP3-H1-HT + 1319 296 18 0.417 -4.6033185915 -15.5361900489 -9.4417608049 # SOLV-296-TIP3-H2-HT + 1320 297 60 -0.834 3.1531454607 -15.2518573224 -6.8054300743 # SOLV-297-TIP3-OH2-OT + 1321 297 18 0.417 2.5558016621 -15.6681412424 -7.4422748414 # SOLV-297-TIP3-H1-HT + 1322 297 18 0.417 3.9834768448 -15.7469389414 -6.9639950506 # SOLV-297-TIP3-H2-HT + 1323 298 60 -0.834 7.2632599808 -10.0708705348 -8.7956777139 # SOLV-298-TIP3-OH2-OT + 1324 298 18 0.417 6.3367920057 -9.8613188082 -9.0071464191 # SOLV-298-TIP3-H1-HT + 1325 298 18 0.417 7.3223266896 -9.7225605986 -7.8835074497 # SOLV-298-TIP3-H2-HT + 1326 299 60 -0.834 12.8354906854 -17.5001526560 -20.4502684861 # SOLV-299-TIP3-OH2-OT + 1327 299 18 0.417 12.2949543535 -17.6517973999 -21.2582005479 # SOLV-299-TIP3-H1-HT + 1328 299 18 0.417 13.0844232620 -16.5657715251 -20.6373764969 # SOLV-299-TIP3-H2-HT + 1329 300 60 -0.834 13.2532556919 -11.7977823683 -7.7329993909 # SOLV-300-TIP3-OH2-OT + 1330 300 18 0.417 12.3482663858 -11.7097087469 -8.1071822524 # SOLV-300-TIP3-H1-HT + 1331 300 18 0.417 13.7575949244 -11.9675065855 -8.5594942042 # SOLV-300-TIP3-H2-HT + 1332 301 60 -0.834 11.5858359203 -9.0139652561 -20.0258542448 # SOLV-301-TIP3-OH2-OT + 1333 301 18 0.417 10.9771139612 -9.6780456217 -19.6696994201 # SOLV-301-TIP3-H1-HT + 1334 301 18 0.417 11.7291650677 -9.3157995119 -20.9378406093 # SOLV-301-TIP3-H2-HT + 1335 302 60 -0.834 8.6874426805 -14.0729531224 -13.2958046180 # SOLV-302-TIP3-OH2-OT + 1336 302 18 0.417 7.7243567585 -14.2024009469 -13.3797136795 # SOLV-302-TIP3-H1-HT + 1337 302 18 0.417 9.0164144516 -14.8744298581 -13.7507781465 # SOLV-302-TIP3-H2-HT + 1338 303 60 -0.834 1.3947495234 -9.8100834439 -16.8260692169 # SOLV-303-TIP3-OH2-OT + 1339 303 18 0.417 1.6329690080 -8.9212925191 -17.1512425171 # SOLV-303-TIP3-H1-HT + 1340 303 18 0.417 0.4351039338 -9.7919075755 -16.8991902899 # SOLV-303-TIP3-H2-HT + 1341 304 60 -0.834 -2.8042622472 -15.2615681108 -22.0370588082 # SOLV-304-TIP3-OH2-OT + 1342 304 18 0.417 -2.3869860548 -14.5243734921 -21.5487343358 # SOLV-304-TIP3-H1-HT + 1343 304 18 0.417 -3.7505428652 -15.1152591849 -21.8302968044 # SOLV-304-TIP3-H2-HT + 1344 305 60 -0.834 2.2930468952 -12.2276295368 -17.7814830886 # SOLV-305-TIP3-OH2-OT + 1345 305 18 0.417 2.1080801944 -11.3479888320 -17.3957468642 # SOLV-305-TIP3-H1-HT + 1346 305 18 0.417 1.7325064776 -12.8018816165 -17.2238709857 # SOLV-305-TIP3-H2-HT + 1347 306 60 -0.834 3.2302225226 -8.0425693179 -11.0219415537 # SOLV-306-TIP3-OH2-OT + 1348 306 18 0.417 3.8430461981 -7.3031680555 -11.2244738772 # SOLV-306-TIP3-H1-HT + 1349 306 18 0.417 3.7908504799 -8.5875583238 -10.4407146104 # SOLV-306-TIP3-H2-HT + 1350 307 60 -0.834 1.2816898316 -7.0718659233 -17.8628981409 # SOLV-307-TIP3-OH2-OT + 1351 307 18 0.417 0.3445204535 -6.9437494045 -17.6113122350 # SOLV-307-TIP3-H1-HT + 1352 307 18 0.417 1.6890914126 -6.2589204073 -17.4869246998 # SOLV-307-TIP3-H2-HT + 1353 308 60 -0.834 6.3402725339 -12.0451089670 -11.2652114143 # SOLV-308-TIP3-OH2-OT + 1354 308 18 0.417 5.9550124336 -12.2489903890 -10.3825902231 # SOLV-308-TIP3-H1-HT + 1355 308 18 0.417 7.0480326120 -12.7004144388 -11.3146027127 # SOLV-308-TIP3-H2-HT + 1356 309 60 -0.834 9.2178760549 -10.9888736227 -22.4122144336 # SOLV-309-TIP3-OH2-OT + 1357 309 18 0.417 9.4107129865 -11.4159830563 -21.5501182103 # SOLV-309-TIP3-H1-HT + 1358 309 18 0.417 8.2905434390 -11.2597231762 -22.5699912393 # SOLV-309-TIP3-H2-HT + 1359 310 60 -0.834 9.4823173045 -7.7517790111 -9.0886168578 # SOLV-310-TIP3-OH2-OT + 1360 310 18 0.417 8.5706683200 -8.0362758451 -9.2826238958 # SOLV-310-TIP3-H1-HT + 1361 310 18 0.417 9.4969475574 -6.8887609703 -9.5518685057 # SOLV-310-TIP3-H2-HT + 1362 311 60 -0.834 13.5646153860 -6.5881258962 -22.0855329483 # SOLV-311-TIP3-OH2-OT + 1363 311 18 0.417 14.1459123788 -5.8249872600 -21.8912255334 # SOLV-311-TIP3-H1-HT + 1364 311 18 0.417 12.6992269428 -6.1859723866 -21.8554517425 # SOLV-311-TIP3-H2-HT + 1365 312 60 -0.834 -2.6316136650 -20.0782648327 -9.7270019856 # SOLV-312-TIP3-OH2-OT + 1366 312 18 0.417 -3.5640863419 -19.9934274291 -10.0021785258 # SOLV-312-TIP3-H1-HT + 1367 312 18 0.417 -2.6837376152 -20.9141961816 -9.2344444120 # SOLV-312-TIP3-H2-HT + 1368 313 60 -0.834 10.0398622118 -12.3675593826 -20.0763672136 # SOLV-313-TIP3-OH2-OT + 1369 313 18 0.417 9.6478488499 -13.1080873304 -19.5732982355 # SOLV-313-TIP3-H1-HT + 1370 313 18 0.417 10.9877502452 -12.5247312085 -19.9020169647 # SOLV-313-TIP3-H2-HT + 1371 314 60 -0.834 -2.8012291871 -8.5224201159 -11.1996042756 # SOLV-314-TIP3-OH2-OT + 1372 314 18 0.417 -2.5297242006 -9.3616973626 -10.7882614228 # SOLV-314-TIP3-H1-HT + 1373 314 18 0.417 -2.3938349788 -7.8797230679 -10.6040881782 # SOLV-314-TIP3-H2-HT + 1374 315 60 -0.834 3.5830159024 -10.1887532099 -23.2195348478 # SOLV-315-TIP3-OH2-OT + 1375 315 18 0.417 2.8081623263 -10.3253230599 -23.7743842647 # SOLV-315-TIP3-H1-HT + 1376 315 18 0.417 3.1874213248 -10.3146372984 -22.3379951678 # SOLV-315-TIP3-H2-HT + 1377 316 60 -0.834 1.7196719843 -10.3315456071 -21.0523612999 # SOLV-316-TIP3-OH2-OT + 1378 316 18 0.417 2.1460505302 -10.7834203564 -20.3100256911 # SOLV-316-TIP3-H1-HT + 1379 316 18 0.417 1.8428125544 -9.3880011074 -20.8107025211 # SOLV-316-TIP3-H2-HT + 1380 317 60 -0.834 -1.8492940273 -13.1305701028 -20.5693805052 # SOLV-317-TIP3-OH2-OT + 1381 317 18 0.417 -2.5899316514 -12.6991500714 -20.0935880624 # SOLV-317-TIP3-H1-HT + 1382 317 18 0.417 -1.4421580135 -12.3484364946 -20.9943308418 # SOLV-317-TIP3-H2-HT + 1383 318 60 -0.834 6.3231971800 -20.5398135420 -10.3578176108 # SOLV-318-TIP3-OH2-OT + 1384 318 18 0.417 7.0881040765 -20.3274623773 -9.7873556698 # SOLV-318-TIP3-H1-HT + 1385 318 18 0.417 6.0029883418 -21.3936497122 -9.9873727664 # SOLV-318-TIP3-H2-HT + 1386 319 60 -0.834 7.1534239072 -21.1197319717 -19.1659637634 # SOLV-319-TIP3-OH2-OT + 1387 319 18 0.417 7.2367930917 -20.6467367451 -20.0126095666 # SOLV-319-TIP3-H1-HT + 1388 319 18 0.417 7.6030838706 -20.5073110529 -18.5410457979 # SOLV-319-TIP3-H2-HT + 1389 320 60 -0.834 4.7251117459 -8.7983554105 -20.5270076648 # SOLV-320-TIP3-OH2-OT + 1390 320 18 0.417 3.8234086464 -8.4348800161 -20.4318824831 # SOLV-320-TIP3-H1-HT + 1391 320 18 0.417 5.2385292552 -7.9899950567 -20.6471072674 # SOLV-320-TIP3-H2-HT + 1392 321 60 -0.834 4.0100332445 -19.0355063726 -18.5112723844 # SOLV-321-TIP3-OH2-OT + 1393 321 18 0.417 4.7537124955 -18.4043852491 -18.3955406488 # SOLV-321-TIP3-H1-HT + 1394 321 18 0.417 3.8460939222 -19.2967412745 -17.5790618592 # SOLV-321-TIP3-H2-HT + 1395 322 60 -0.834 4.9161051118 -18.1226849381 -9.6595662240 # SOLV-322-TIP3-OH2-OT + 1396 322 18 0.417 5.0486090571 -17.9046316974 -8.7161529062 # SOLV-322-TIP3-H1-HT + 1397 322 18 0.417 5.3098337160 -19.0159856187 -9.7367340684 # SOLV-322-TIP3-H2-HT + 1398 323 60 -0.834 5.0048754610 -21.9953585262 -17.7257929642 # SOLV-323-TIP3-OH2-OT + 1399 323 18 0.417 4.8237993327 -21.2419523149 -17.1313751770 # SOLV-323-TIP3-H1-HT + 1400 323 18 0.417 5.7171323419 -21.6311189445 -18.3011923237 # SOLV-323-TIP3-H2-HT + 1401 324 60 -0.834 2.2105757572 -7.7150125671 -20.3743175533 # SOLV-324-TIP3-OH2-OT + 1402 324 18 0.417 2.1773563755 -6.8738781488 -20.8754843713 # SOLV-324-TIP3-H1-HT + 1403 324 18 0.417 1.8981557640 -7.4306084643 -19.4857775642 # SOLV-324-TIP3-H2-HT + 1404 325 60 -0.834 0.8701073265 -20.7464930912 -21.0753755861 # SOLV-325-TIP3-OH2-OT + 1405 325 18 0.417 0.8222800092 -20.0365287013 -20.4045543259 # SOLV-325-TIP3-H1-HT + 1406 325 18 0.417 1.7304106507 -21.1464301717 -20.8227444152 # SOLV-325-TIP3-H2-HT + 1407 326 60 -0.834 10.7524844573 -20.1689569118 -8.4590240681 # SOLV-326-TIP3-OH2-OT + 1408 326 18 0.417 9.8025595968 -19.9480661733 -8.5708377989 # SOLV-326-TIP3-H1-HT + 1409 326 18 0.417 10.9041549322 -20.5857837777 -9.3299227470 # SOLV-326-TIP3-H2-HT + 1410 327 60 -0.834 9.4494194351 -16.4976598208 -14.6118988642 # SOLV-327-TIP3-OH2-OT + 1411 327 18 0.417 8.5886836653 -16.9190222799 -14.7821283357 # SOLV-327-TIP3-H1-HT + 1412 327 18 0.417 9.8959056460 -17.1799952173 -14.0644961974 # SOLV-327-TIP3-H2-HT + 1413 328 60 -0.834 -0.8684690817 -10.9847027623 -22.1087054804 # SOLV-328-TIP3-OH2-OT + 1414 328 18 0.417 -0.0926732330 -10.5328612333 -21.7189604254 # SOLV-328-TIP3-H1-HT + 1415 328 18 0.417 -0.4014235176 -11.5696198024 -22.7353635592 # SOLV-328-TIP3-H2-HT + 1416 329 60 -0.834 -2.7187054116 -17.9334267075 -22.5759936225 # SOLV-329-TIP3-OH2-OT + 1417 329 18 0.417 -2.6012861416 -16.9929261227 -22.3103549386 # SOLV-329-TIP3-H1-HT + 1418 329 18 0.417 -3.3807197868 -17.8306205751 -23.2737855888 # SOLV-329-TIP3-H2-HT + 1419 330 60 -0.834 10.6915740262 -7.0349396366 -12.9510706720 # SOLV-330-TIP3-OH2-OT + 1420 330 18 0.417 10.5697272405 -6.3527126887 -13.6469633297 # SOLV-330-TIP3-H1-HT + 1421 330 18 0.417 11.6658873880 -6.9981225576 -12.8238399756 # SOLV-330-TIP3-H2-HT + 1422 331 60 -0.834 -1.8663046117 -22.9353547880 -14.1447029163 # SOLV-331-TIP3-OH2-OT + 1423 331 18 0.417 -1.9972190123 -22.9923628223 -15.1143108674 # SOLV-331-TIP3-H1-HT + 1424 331 18 0.417 -1.9861445111 -23.8538852442 -13.8591260031 # SOLV-331-TIP3-H2-HT + 1425 332 60 -0.834 -3.1002973351 -9.1275306767 -18.2406547526 # SOLV-332-TIP3-OH2-OT + 1426 332 18 0.417 -3.7563795393 -8.9070269965 -17.5645736604 # SOLV-332-TIP3-H1-HT + 1427 332 18 0.417 -3.2682196598 -8.4432233630 -18.9347260821 # SOLV-332-TIP3-H2-HT + 1428 333 60 -0.834 -3.7881881532 -6.7198280513 -6.0642924190 # SOLV-333-TIP3-OH2-OT + 1429 333 18 0.417 -3.0379171717 -7.3428220629 -6.0425793764 # SOLV-333-TIP3-H1-HT + 1430 333 18 0.417 -4.4171918482 -7.2300651255 -6.5858530009 # SOLV-333-TIP3-H2-HT + 1431 334 60 -0.834 5.5154086987 -8.1889159603 -23.5837378129 # SOLV-334-TIP3-OH2-OT + 1432 334 18 0.417 4.8161748229 -8.8750987463 -23.4921793154 # SOLV-334-TIP3-H1-HT + 1433 334 18 0.417 6.3079959973 -8.7404317018 -23.5251467213 # SOLV-334-TIP3-H2-HT + 1434 335 60 -0.834 7.1839746643 -9.2215337785 -6.1711733010 # SOLV-335-TIP3-OH2-OT + 1435 335 18 0.417 7.1345055648 -10.0817757285 -5.7136441098 # SOLV-335-TIP3-H1-HT + 1436 335 18 0.417 7.9942289981 -8.8433286672 -5.7580698919 # SOLV-335-TIP3-H2-HT + 1437 336 60 -0.834 9.5315409299 -8.4021274793 -23.1110826154 # SOLV-336-TIP3-OH2-OT + 1438 336 18 0.417 9.3392164261 -9.3166780242 -22.8122730660 # SOLV-336-TIP3-H1-HT + 1439 336 18 0.417 10.4697234481 -8.4743187758 -23.3115225588 # SOLV-336-TIP3-H2-HT + 1440 337 60 -0.834 -3.7596142248 -12.7324141879 -5.7718234897 # SOLV-337-TIP3-OH2-OT + 1441 337 18 0.417 -3.7209947091 -13.7018630292 -5.9002508906 # SOLV-337-TIP3-H1-HT + 1442 337 18 0.417 -4.5016537262 -12.4751374538 -6.3525098915 # SOLV-337-TIP3-H2-HT + 1443 338 60 -0.834 0.7925434099 -12.8639245999 -23.3765251109 # SOLV-338-TIP3-OH2-OT + 1444 338 18 0.417 1.0378593020 -13.0940204754 -22.4624474524 # SOLV-338-TIP3-H1-HT + 1445 338 18 0.417 1.2061747081 -13.6020761135 -23.8534712266 # SOLV-338-TIP3-H2-HT + 1446 339 60 -0.834 3.2668602978 -12.4934209577 -6.3192730825 # SOLV-339-TIP3-OH2-OT + 1447 339 18 0.417 2.8152219478 -12.0510955303 -7.0668163628 # SOLV-339-TIP3-H1-HT + 1448 339 18 0.417 3.1408210886 -13.4458896941 -6.5145562701 # SOLV-339-TIP3-H2-HT + 1449 340 60 -0.834 6.6892353555 -11.4935799170 -23.4952754416 # SOLV-340-TIP3-OH2-OT + 1450 340 18 0.417 6.1597467342 -11.3966488726 -22.6747988101 # SOLV-340-TIP3-H1-HT + 1451 340 18 0.417 6.0686249987 -11.9221414683 -24.0889423821 # SOLV-340-TIP3-H2-HT + 1452 341 60 -0.834 8.5015438866 -12.5405217430 -8.6143848436 # SOLV-341-TIP3-OH2-OT + 1453 341 18 0.417 9.4059359576 -12.2198985196 -8.8014410875 # SOLV-341-TIP3-H1-HT + 1454 341 18 0.417 7.9870234973 -11.7170250124 -8.7480626473 # SOLV-341-TIP3-H2-HT + 1455 342 60 -0.834 -2.9226103461 -15.4243241262 -6.1557612193 # SOLV-342-TIP3-OH2-OT + 1456 342 18 0.417 -2.0693465832 -15.7839910196 -6.4242009299 # SOLV-342-TIP3-H1-HT + 1457 342 18 0.417 -2.8222337067 -15.3885411323 -5.1785289542 # SOLV-342-TIP3-H2-HT + 1458 343 60 -0.834 1.5690046235 -14.1848540936 -21.1292183347 # SOLV-343-TIP3-OH2-OT + 1459 343 18 0.417 1.0618635286 -14.6025896809 -20.4047374591 # SOLV-343-TIP3-H1-HT + 1460 343 18 0.417 1.9360634650 -14.9627991001 -21.6033032180 # SOLV-343-TIP3-H2-HT + 1461 344 60 -0.834 0.9496737875 -16.5610398304 -8.8947593649 # SOLV-344-TIP3-OH2-OT + 1462 344 18 0.417 0.2888270002 -15.8355027493 -8.8311821835 # SOLV-344-TIP3-H1-HT + 1463 344 18 0.417 1.6378394895 -16.1556102297 -9.4713397974 # SOLV-344-TIP3-H2-HT + 1464 345 60 -0.834 2.7680931085 -16.0159553644 -22.8274664689 # SOLV-345-TIP3-OH2-OT + 1465 345 18 0.417 2.8433564150 -16.0874695794 -23.7947208869 # SOLV-345-TIP3-H1-HT + 1466 345 18 0.417 3.7171706187 -16.1130897535 -22.5733334831 # SOLV-345-TIP3-H2-HT + 1467 346 60 -0.834 6.3336565125 -14.0659719692 -5.5955802025 # SOLV-346-TIP3-OH2-OT + 1468 346 18 0.417 6.9496558814 -14.6424560630 -6.0668689363 # SOLV-346-TIP3-H1-HT + 1469 346 18 0.417 5.8765563147 -14.6935356973 -5.0073550589 # SOLV-346-TIP3-H2-HT + 1470 347 60 -0.834 11.9887394941 -13.7609338670 -23.5096466406 # SOLV-347-TIP3-OH2-OT + 1471 347 18 0.417 12.2790299818 -13.9293209259 -24.4161652531 # SOLV-347-TIP3-H1-HT + 1472 347 18 0.417 11.8212441146 -12.8081469971 -23.5172860652 # SOLV-347-TIP3-H2-HT + 1473 348 60 -0.834 1.5699956783 -18.9675435223 -7.8447053907 # SOLV-348-TIP3-OH2-OT + 1474 348 18 0.417 1.6753300732 -19.5645049043 -8.6128421906 # SOLV-348-TIP3-H1-HT + 1475 348 18 0.417 1.3872440035 -18.1081637881 -8.2897031842 # SOLV-348-TIP3-H2-HT + 1476 349 60 -0.834 1.8874000074 -20.5152625622 -10.2003017367 # SOLV-349-TIP3-OH2-OT + 1477 349 18 0.417 2.4122540096 -20.0380154018 -10.8710660602 # SOLV-349-TIP3-H1-HT + 1478 349 18 0.417 1.0141534404 -20.5876579636 -10.6417036359 # SOLV-349-TIP3-H2-HT + 1479 350 60 -0.834 3.0436999058 -15.3863433344 -10.1503303788 # SOLV-350-TIP3-OH2-OT + 1480 350 18 0.417 4.0016201577 -15.2765047743 -10.1198546341 # SOLV-350-TIP3-H1-HT + 1481 350 18 0.417 2.7552682287 -14.5409361892 -10.5545827006 # SOLV-350-TIP3-H2-HT + 1482 351 60 -0.834 7.5699469044 -17.4881825726 -5.3340869906 # SOLV-351-TIP3-OH2-OT + 1483 351 18 0.417 7.7553518722 -18.4359047361 -5.2490731122 # SOLV-351-TIP3-H1-HT + 1484 351 18 0.417 8.4590619514 -17.1218851037 -5.4553373130 # SOLV-351-TIP3-H2-HT + 1485 352 60 -0.834 8.9827623962 -14.6680578952 -7.0206344417 # SOLV-352-TIP3-OH2-OT + 1486 352 18 0.417 8.6940069012 -13.8649767954 -7.5186615204 # SOLV-352-TIP3-H1-HT + 1487 352 18 0.417 9.9575159149 -14.5783344869 -7.1074492225 # SOLV-352-TIP3-H2-HT + 1488 353 60 -0.834 -0.1213905592 -18.3230869062 -5.7297956153 # SOLV-353-TIP3-OH2-OT + 1489 353 18 0.417 -0.9029497990 -18.8873712158 -5.9003673297 # SOLV-353-TIP3-H1-HT + 1490 353 18 0.417 0.4141681518 -18.4775694229 -6.5346625424 # SOLV-353-TIP3-H2-HT + 1491 354 60 -0.834 2.5527036529 -23.2035042010 -10.0123057799 # SOLV-354-TIP3-OH2-OT + 1492 354 18 0.417 2.3934986797 -22.2347888508 -9.9945987117 # SOLV-354-TIP3-H1-HT + 1493 354 18 0.417 1.6619715408 -23.5317105119 -10.1838783876 # SOLV-354-TIP3-H2-HT + 1494 355 60 -0.834 3.8383633090 -19.2881540059 -6.3080443582 # SOLV-355-TIP3-OH2-OT + 1495 355 18 0.417 3.4152391895 -19.6092958320 -5.4907824505 # SOLV-355-TIP3-H1-HT + 1496 355 18 0.417 3.0425386784 -19.2100221975 -6.8763520497 # SOLV-355-TIP3-H2-HT + 1497 356 60 -0.834 6.5140697567 -19.9064758035 -6.9759573691 # SOLV-356-TIP3-OH2-OT + 1498 356 18 0.417 5.5672007506 -19.8931209633 -6.7281846558 # SOLV-356-TIP3-H1-HT + 1499 356 18 0.417 6.8687665271 -20.6169788065 -6.4111904814 # SOLV-356-TIP3-H2-HT + 1500 357 60 -0.834 8.0839203663 -21.5711450654 -5.1887842993 # SOLV-357-TIP3-OH2-OT + 1501 357 18 0.417 7.5332364075 -22.3768142418 -5.1418483544 # SOLV-357-TIP3-H1-HT + 1502 357 18 0.417 7.9204529153 -21.1540701891 -4.3153358124 # SOLV-357-TIP3-H2-HT + 1503 358 60 -0.834 -2.1233299086 -20.2202933207 -6.0886374833 # SOLV-358-TIP3-OH2-OT + 1504 358 18 0.417 -2.0390399078 -21.0341910772 -6.6262854539 # SOLV-358-TIP3-H1-HT + 1505 358 18 0.417 -1.9852626186 -20.5896195043 -5.1875738459 # SOLV-358-TIP3-H2-HT + 1506 359 60 -0.834 3.5063226711 -22.1925038455 -5.1642821400 # SOLV-359-TIP3-OH2-OT + 1507 359 18 0.417 3.2797818449 -22.8440930915 -5.8340879734 # SOLV-359-TIP3-H1-HT + 1508 359 18 0.417 2.7162121991 -21.6111904099 -5.1360126348 # SOLV-359-TIP3-H2-HT + 1509 360 60 -0.834 2.6422923224 -5.2873048384 -21.7240737117 # SOLV-360-TIP3-OH2-OT + 1510 360 18 0.417 3.6049993632 -5.4646559305 -21.7745414892 # SOLV-360-TIP3-H1-HT + 1511 360 18 0.417 2.6160648770 -4.3991849748 -21.3347646726 # SOLV-360-TIP3-H2-HT + 1512 361 60 -0.834 -3.6285594970 -10.6246527549 -22.3247445033 # SOLV-361-TIP3-OH2-OT + 1513 361 18 0.417 -2.6526247146 -10.5560864551 -22.2418120362 # SOLV-361-TIP3-H1-HT + 1514 361 18 0.417 -3.7116455560 -11.4073006952 -22.8812977213 # SOLV-361-TIP3-H2-HT + 1515 362 60 -0.834 -4.7898498607 -5.6116670111 -17.2042380249 # SOLV-362-TIP3-OH2-OT + 1516 362 18 0.417 -5.4056026054 -5.9704272206 -17.8830485609 # SOLV-362-TIP3-H1-HT + 1517 362 18 0.417 -4.6240834428 -6.4203703015 -16.6745489187 # SOLV-362-TIP3-H2-HT + 1518 363 60 -0.834 -4.2565712354 -7.7835803914 -15.5974584291 # SOLV-363-TIP3-OH2-OT + 1519 363 18 0.417 -4.6690248188 -8.4829393565 -15.0585062500 # SOLV-363-TIP3-H1-HT + 1520 363 18 0.417 -3.7403389216 -7.3256665071 -14.9101200701 # SOLV-363-TIP3-H2-HT + 1521 364 60 -0.834 13.3670809897 -6.7928109682 -12.3711241853 # SOLV-364-TIP3-OH2-OT + 1522 364 18 0.417 13.3390734508 -6.7490260710 -11.3948283744 # SOLV-364-TIP3-H1-HT + 1523 364 18 0.417 14.1989567969 -6.3394053245 -12.5728564830 # SOLV-364-TIP3-H2-HT + 1524 365 60 -0.834 12.8975734335 -7.2065131497 -9.6409121023 # SOLV-365-TIP3-OH2-OT + 1525 365 18 0.417 12.3338389028 -7.9292832839 -9.9888520259 # SOLV-365-TIP3-H1-HT + 1526 365 18 0.417 13.3249720979 -7.6699362746 -8.9008107290 # SOLV-365-TIP3-H2-HT + 1527 366 60 -0.834 11.3478002149 -11.3475987101 -4.8750998812 # SOLV-366-TIP3-OH2-OT + 1528 366 18 0.417 10.5266273033 -11.2260095538 -4.3585939436 # SOLV-366-TIP3-H1-HT + 1529 366 18 0.417 11.9100718297 -10.6356058253 -4.5066033128 # SOLV-366-TIP3-H2-HT + 1530 367 60 -0.834 12.7449240610 -13.0987906179 -19.5610299848 # SOLV-367-TIP3-OH2-OT + 1531 367 18 0.417 13.5007159306 -12.4897186899 -19.4345169577 # SOLV-367-TIP3-H1-HT + 1532 367 18 0.417 12.8721111264 -13.7200186353 -18.8092292998 # SOLV-367-TIP3-H2-HT + 1533 368 60 -0.834 13.1773030022 -15.0269855931 -17.6315509064 # SOLV-368-TIP3-OH2-OT + 1534 368 18 0.417 12.3166170348 -15.3708127473 -17.3069997086 # SOLV-368-TIP3-H1-HT + 1535 368 18 0.417 13.6887372323 -14.9187154028 -16.8009386912 # SOLV-368-TIP3-H2-HT + 1536 369 60 -0.834 13.0998734128 -12.0798751134 -12.4722839392 # SOLV-369-TIP3-OH2-OT + 1537 369 18 0.417 13.6598553929 -12.7746680122 -12.8786373359 # SOLV-369-TIP3-H1-HT + 1538 369 18 0.417 13.3751360550 -11.2790396587 -12.9592526714 # SOLV-369-TIP3-H2-HT + 1539 370 60 -0.834 11.2605307198 -9.3376478045 -10.4705168887 # SOLV-370-TIP3-OH2-OT + 1540 370 18 0.417 10.5108493168 -8.8745412543 -10.0402272998 # SOLV-370-TIP3-H1-HT + 1541 370 18 0.417 10.9008176329 -9.5184826120 -11.3652358125 # SOLV-370-TIP3-H2-HT + 1542 371 60 -0.834 13.3605557446 -14.9947825810 -21.4186055940 # SOLV-371-TIP3-OH2-OT + 1543 371 18 0.417 12.8289971641 -14.6981479819 -22.1864425911 # SOLV-371-TIP3-H1-HT + 1544 371 18 0.417 13.1006497731 -14.3127475520 -20.7602603441 # SOLV-371-TIP3-H2-HT + 1545 372 60 -0.834 11.5784855295 -17.7242533756 -22.8770341594 # SOLV-372-TIP3-OH2-OT + 1546 372 18 0.417 12.0809803269 -17.5064781287 -23.6698128595 # SOLV-372-TIP3-H1-HT + 1547 372 18 0.417 11.3071038836 -18.6519590299 -23.0522653459 # SOLV-372-TIP3-H2-HT + 1548 373 60 -0.834 10.7236682830 -16.1916024960 -17.0466501522 # SOLV-373-TIP3-OH2-OT + 1549 373 18 0.417 10.6668239536 -17.1297918666 -17.2897446860 # SOLV-373-TIP3-H1-HT + 1550 373 18 0.417 10.3269825277 -16.1931339656 -16.1461192702 # SOLV-373-TIP3-H2-HT + 1551 374 60 -0.834 -4.3326205979 -14.2978380444 -12.9967444178 # SOLV-374-TIP3-OH2-OT + 1552 374 18 0.417 -4.2228284799 -14.5394769441 -13.9406187398 # SOLV-374-TIP3-H1-HT + 1553 374 18 0.417 -3.4509293215 -14.5643476035 -12.6395584163 # SOLV-374-TIP3-H2-HT + 1554 375 60 -0.834 11.7303714513 -14.3787874888 -7.1917257287 # SOLV-375-TIP3-OH2-OT + 1555 375 18 0.417 12.3209175968 -15.1384294128 -7.3907660226 # SOLV-375-TIP3-H1-HT + 1556 375 18 0.417 12.2135575213 -13.6333266821 -7.5815744441 # SOLV-375-TIP3-H2-HT + 1557 376 60 -0.834 13.1436314433 -16.6994174769 -7.4744694650 # SOLV-376-TIP3-OH2-OT + 1558 376 18 0.417 12.2559802001 -17.0828041349 -7.3155042179 # SOLV-376-TIP3-H1-HT + 1559 376 18 0.417 13.7064786082 -17.4592250469 -7.2148092612 # SOLV-376-TIP3-H2-HT + 1560 377 60 -0.834 10.7860842821 -20.3005545091 -23.2107974942 # SOLV-377-TIP3-OH2-OT + 1561 377 18 0.417 11.5103071475 -20.8645078123 -22.8625503775 # SOLV-377-TIP3-H1-HT + 1562 377 18 0.417 10.0373407648 -20.5203836966 -22.6296287757 # SOLV-377-TIP3-H2-HT + 1563 378 60 -0.834 10.6675429878 -18.5975508861 -18.7983142583 # SOLV-378-TIP3-OH2-OT + 1564 378 18 0.417 11.0112720816 -19.5199569257 -18.7756274903 # SOLV-378-TIP3-H1-HT + 1565 378 18 0.417 11.4168755040 -18.1463721985 -19.2305423193 # SOLV-378-TIP3-H2-HT + 1566 379 60 -0.834 10.9639948187 -18.4184767391 -13.2869984204 # SOLV-379-TIP3-OH2-OT + 1567 379 18 0.417 11.9257507079 -18.2850492894 -13.4445040561 # SOLV-379-TIP3-H1-HT + 1568 379 18 0.417 10.9395716713 -18.2524679569 -12.3250629930 # SOLV-379-TIP3-H2-HT + 1569 380 60 -0.834 11.2919877707 -17.5336582093 -10.6111811951 # SOLV-380-TIP3-OH2-OT + 1570 380 18 0.417 10.4942715524 -17.1723862770 -10.1879967747 # SOLV-380-TIP3-H1-HT + 1571 380 18 0.417 11.8345853327 -16.7241317371 -10.7403886876 # SOLV-380-TIP3-H2-HT + 1572 381 60 -0.834 -4.5391578834 -19.1493220506 -6.8763523454 # SOLV-381-TIP3-OH2-OT + 1573 381 18 0.417 -3.6327233900 -19.4073661528 -6.6041460875 # SOLV-381-TIP3-H1-HT + 1574 381 18 0.417 -4.9879743074 -20.0148487725 -6.8002142643 # SOLV-381-TIP3-H2-HT + 1575 382 60 -0.834 14.0039251897 -23.1910964904 -5.1639147600 # SOLV-382-TIP3-OH2-OT + 1576 382 18 0.417 13.6695456024 -24.0582088228 -5.4042318517 # SOLV-382-TIP3-H1-HT + 1577 382 18 0.417 13.6268971553 -22.6262714415 -5.8737173257 # SOLV-382-TIP3-H2-HT + 1578 383 60 -0.834 11.4223263850 -21.2743421496 -18.7875207050 # SOLV-383-TIP3-OH2-OT + 1579 383 18 0.417 11.4628216348 -21.7180129876 -17.9125239901 # SOLV-383-TIP3-H1-HT + 1580 383 18 0.417 10.6961723151 -21.7889269829 -19.2015127524 # SOLV-383-TIP3-H2-HT + 1581 384 60 -0.834 -3.3892428155 -20.6137965608 -13.9951955731 # SOLV-384-TIP3-OH2-OT + 1582 384 18 0.417 -2.9368366908 -21.4785194733 -13.9131110941 # SOLV-384-TIP3-H1-HT + 1583 384 18 0.417 -2.6598471951 -20.0115594375 -13.7660666960 # SOLV-384-TIP3-H2-HT + 1584 385 60 -0.834 -5.2185982748 -17.7783983478 -13.2885719796 # SOLV-385-TIP3-OH2-OT + 1585 385 18 0.417 -4.4739642416 -17.7445010484 -13.9212890326 # SOLV-385-TIP3-H1-HT + 1586 385 18 0.417 -4.8666482584 -17.2782134404 -12.5452233467 # SOLV-385-TIP3-H2-HT + 1587 386 60 -0.834 12.8469759448 -21.5642943707 -7.0482253194 # SOLV-386-TIP3-OH2-OT + 1588 386 18 0.417 12.0434378240 -21.0387167459 -6.8693652577 # SOLV-386-TIP3-H1-HT + 1589 386 18 0.417 12.5656381237 -22.0381565433 -7.8544065328 # SOLV-386-TIP3-H2-HT + 1590 387 60 -0.834 13.0321822503 -21.5995250971 -22.1663248436 # SOLV-387-TIP3-OH2-OT + 1591 387 18 0.417 13.7149063025 -21.9129315459 -22.7733435123 # SOLV-387-TIP3-H1-HT + 1592 387 18 0.417 13.5299449173 -20.9082832173 -21.6811886060 # SOLV-387-TIP3-H2-HT + 1593 388 60 -0.834 -4.6518407732 -21.6853409199 -19.1172079584 # SOLV-388-TIP3-OH2-OT + 1594 388 18 0.417 -5.6084347081 -21.5611898327 -18.9566852495 # SOLV-388-TIP3-H1-HT + 1595 388 18 0.417 -4.4486020045 -20.8801060324 -19.6340582396 # SOLV-388-TIP3-H2-HT + 1596 389 60 -0.834 10.0964631988 -6.4883790291 -16.9891369480 # SOLV-389-TIP3-OH2-OT + 1597 389 18 0.417 10.8900715950 -6.5204077054 -17.5590106911 # SOLV-389-TIP3-H1-HT + 1598 389 18 0.417 10.4197727196 -6.0322856256 -16.1916852383 # SOLV-389-TIP3-H2-HT + 1599 390 60 -0.834 -4.3046850900 -22.3231539549 -10.5112116405 # SOLV-390-TIP3-OH2-OT + 1600 390 18 0.417 -5.0166344688 -22.7339291164 -10.0017910576 # SOLV-390-TIP3-H1-HT + 1601 390 18 0.417 -4.7959285094 -21.9083752095 -11.2421978614 # SOLV-390-TIP3-H2-HT + 1602 391 60 -0.834 -2.3960802819 -9.1469495585 -6.3802809928 # SOLV-391-TIP3-OH2-OT + 1603 391 18 0.417 -3.2102819736 -9.5120281699 -6.7535288146 # SOLV-391-TIP3-H1-HT + 1604 391 18 0.417 -2.4105478684 -9.5358285097 -5.4802903545 # SOLV-391-TIP3-H2-HT + 1605 392 60 -0.834 0.5371673208 -8.3713590274 -10.3516541589 # SOLV-392-TIP3-OH2-OT + 1606 392 18 0.417 0.2989117057 -7.4570535548 -10.6116543927 # SOLV-392-TIP3-H1-HT + 1607 392 18 0.417 1.5003827942 -8.3250690538 -10.5295795150 # SOLV-392-TIP3-H2-HT + 1608 393 60 -0.834 4.7987749930 -7.4703306427 -6.8835665096 # SOLV-393-TIP3-OH2-OT + 1609 393 18 0.417 4.6617309368 -7.0853897808 -6.0047645234 # SOLV-393-TIP3-H1-HT + 1610 393 18 0.417 5.7530119587 -7.3734469068 -6.9993846592 # SOLV-393-TIP3-H2-HT + 1611 394 60 -0.834 12.0948539255 -23.1983623490 -9.2537932198 # SOLV-394-TIP3-OH2-OT + 1612 394 18 0.417 11.4429808898 -22.6474505240 -9.7543256733 # SOLV-394-TIP3-H1-HT + 1613 394 18 0.417 12.2054051218 -23.9311486900 -9.8990575438 # SOLV-394-TIP3-H2-HT + 1614 395 60 -0.834 -2.3776382581 -5.4470007238 -10.1926846714 # SOLV-395-TIP3-OH2-OT + 1615 395 18 0.417 -3.1453494096 -4.9782180143 -10.5923659311 # SOLV-395-TIP3-H1-HT + 1616 395 18 0.417 -2.5068300029 -5.2470378497 -9.2605041946 # SOLV-395-TIP3-H2-HT + 1617 396 60 -0.834 0.1611047603 -5.7727001684 -11.0840009784 # SOLV-396-TIP3-OH2-OT + 1618 396 18 0.417 -0.7637336291 -5.5797011064 -10.8112404113 # SOLV-396-TIP3-H1-HT + 1619 396 18 0.417 0.2458156902 -5.2430879831 -11.9034903530 # SOLV-396-TIP3-H2-HT + 1620 397 60 -0.834 4.9119048320 -5.9859793981 -11.8290402374 # SOLV-397-TIP3-OH2-OT + 1621 397 18 0.417 4.4439943155 -5.5466384775 -12.5580599777 # SOLV-397-TIP3-H1-HT + 1622 397 18 0.417 5.0111476568 -5.2562582799 -11.1819680576 # SOLV-397-TIP3-H2-HT + 1623 398 60 -0.834 7.2195572124 -7.2186104965 -10.7917068449 # SOLV-398-TIP3-OH2-OT + 1624 398 18 0.417 6.4262963461 -6.7919020851 -11.1665529757 # SOLV-398-TIP3-H1-HT + 1625 398 18 0.417 7.8919334706 -6.5192836592 -10.9032641948 # SOLV-398-TIP3-H2-HT + 1626 399 60 -0.834 9.5501015835 -5.5973063539 -10.8789637388 # SOLV-399-TIP3-OH2-OT + 1627 399 18 0.417 9.7632632459 -4.6629315852 -11.0809405824 # SOLV-399-TIP3-H1-HT + 1628 399 18 0.417 9.9650906343 -6.0622039903 -11.6377057437 # SOLV-399-TIP3-H2-HT + 1629 400 60 -0.834 -2.7874853319 -6.7574429936 -13.3913486202 # SOLV-400-TIP3-OH2-OT + 1630 400 18 0.417 -2.8292505958 -7.2909063816 -12.5691255672 # SOLV-400-TIP3-H1-HT + 1631 400 18 0.417 -1.9491409601 -7.1185409232 -13.7608981516 # SOLV-400-TIP3-H2-HT + 1632 401 60 -0.834 -0.6336802867 -8.0230875797 -14.4249670390 # SOLV-401-TIP3-OH2-OT + 1633 401 18 0.417 -0.7494946134 -8.9682744876 -14.1659556788 # SOLV-401-TIP3-H1-HT + 1634 401 18 0.417 0.2763177525 -7.8635596389 -14.0903465456 # SOLV-401-TIP3-H2-HT + 1635 402 60 -0.834 1.9999773790 -7.7765488712 -13.4787881923 # SOLV-402-TIP3-OH2-OT + 1636 402 18 0.417 2.0974280933 -8.7261258251 -13.7015640182 # SOLV-402-TIP3-H1-HT + 1637 402 18 0.417 2.3906268591 -7.7937324350 -12.5811297804 # SOLV-402-TIP3-H2-HT + 1638 403 60 -0.834 5.3673444703 -21.7455644687 -14.5500728580 # SOLV-403-TIP3-OH2-OT + 1639 403 18 0.417 4.6183692709 -22.3625370334 -14.4038903927 # SOLV-403-TIP3-H1-HT + 1640 403 18 0.417 6.1080076787 -22.3580595775 -14.7012145086 # SOLV-403-TIP3-H2-HT + 1641 404 60 -0.834 10.6247670283 -23.8230975254 -14.4302011375 # SOLV-404-TIP3-OH2-OT + 1642 404 18 0.417 11.1876807462 -23.3939191824 -15.1028586017 # SOLV-404-TIP3-H1-HT + 1643 404 18 0.417 9.7614377897 -23.4242832741 -14.6213745643 # SOLV-404-TIP3-H2-HT + 1644 405 60 -0.834 12.1144406858 -22.6787112668 -16.5313933261 # SOLV-405-TIP3-OH2-OT + 1645 405 18 0.417 12.7671389764 -23.2618904838 -16.9436974184 # SOLV-405-TIP3-H1-HT + 1646 405 18 0.417 12.6667627148 -21.8968182982 -16.2905735398 # SOLV-405-TIP3-H2-HT + 1647 406 60 -0.834 -2.0798150727 -23.0780127933 -16.9079738780 # SOLV-406-TIP3-OH2-OT + 1648 406 18 0.417 -2.6557468099 -23.4474218284 -17.5882073956 # SOLV-406-TIP3-H1-HT + 1649 406 18 0.417 -1.3640099279 -23.7565345618 -16.8384407669 # SOLV-406-TIP3-H2-HT + 1650 407 60 -0.834 -3.1277695396 -23.2254079542 -20.7906200993 # SOLV-407-TIP3-OH2-OT + 1651 407 18 0.417 -2.6433623887 -22.4881968949 -21.2195017281 # SOLV-407-TIP3-H1-HT + 1652 407 18 0.417 -3.6755571925 -22.7363023115 -20.1394219368 # SOLV-407-TIP3-H2-HT + 1653 408 60 -0.834 2.5345150578 -23.0566072485 -17.1410356144 # SOLV-408-TIP3-OH2-OT + 1654 408 18 0.417 3.4070240841 -22.7183837678 -17.3976026760 # SOLV-408-TIP3-H1-HT + 1655 408 18 0.417 2.6741023201 -23.1931854520 -16.1847928276 # SOLV-408-TIP3-H2-HT + 1656 409 60 -0.834 7.7964088420 -23.2430414637 -14.9692810705 # SOLV-409-TIP3-OH2-OT + 1657 409 18 0.417 7.5761404900 -23.4830781525 -15.8904826557 # SOLV-409-TIP3-H1-HT + 1658 409 18 0.417 7.4188801893 -24.0025132236 -14.4891555302 # SOLV-409-TIP3-H2-HT + 1659 410 60 -0.834 9.3681926424 -22.7856052005 -19.7119249691 # SOLV-410-TIP3-OH2-OT + 1660 410 18 0.417 8.5223762570 -22.3177763164 -19.5531150635 # SOLV-410-TIP3-H1-HT + 1661 410 18 0.417 9.1927783669 -23.6453953602 -19.2713901734 # SOLV-410-TIP3-H2-HT + 1662 411 60 -0.834 -3.3864359001 -7.2238510766 -20.1844527246 # SOLV-411-TIP3-OH2-OT + 1663 411 18 0.417 -4.1332372179 -7.2873068528 -20.8086155880 # SOLV-411-TIP3-H1-HT + 1664 411 18 0.417 -3.2924406561 -6.2525754592 -20.1542588723 # SOLV-411-TIP3-H2-HT + 1665 412 60 -0.834 -1.5819867478 -21.3669395152 -22.1801196879 # SOLV-412-TIP3-OH2-OT + 1666 412 18 0.417 -1.3343497748 -21.9693616577 -22.9067389599 # SOLV-412-TIP3-H1-HT + 1667 412 18 0.417 -0.7071304909 -21.1242488760 -21.8036589519 # SOLV-412-TIP3-H2-HT + 1668 413 60 -0.834 3.4270204980 -21.1964060438 -20.1033162652 # SOLV-413-TIP3-OH2-OT + 1669 413 18 0.417 3.5414703783 -21.8719256332 -19.4186453825 # SOLV-413-TIP3-H1-HT + 1670 413 18 0.417 3.6788843717 -20.3934437355 -19.5973452424 # SOLV-413-TIP3-H2-HT + 1671 414 60 -0.834 5.2401759088 -6.1363001534 -21.7790500584 # SOLV-414-TIP3-OH2-OT + 1672 414 18 0.417 6.2130677922 -5.9779411753 -21.8315141419 # SOLV-414-TIP3-H1-HT + 1673 414 18 0.417 5.2066210281 -6.8638588206 -22.4413886696 # SOLV-414-TIP3-H2-HT + 1674 415 60 -0.834 12.2070638509 -6.6263008829 -18.8683637699 # SOLV-415-TIP3-OH2-OT + 1675 415 18 0.417 12.0180287890 -7.5190458145 -19.2447267156 # SOLV-415-TIP3-H1-HT + 1676 415 18 0.417 11.9998770312 -6.0597613551 -19.6400183232 # SOLV-415-TIP3-H2-HT + 1677 416 60 -0.834 -2.0264054499 -22.7408404491 -7.3588462535 # SOLV-416-TIP3-OH2-OT + 1678 416 18 0.417 -2.7547914218 -23.3686141709 -7.2415336554 # SOLV-416-TIP3-H1-HT + 1679 416 18 0.417 -1.4149646427 -23.0518062442 -6.6566559878 # SOLV-416-TIP3-H2-HT + 1680 417 60 -0.834 -0.3520567598 -23.6357536113 -5.3626941555 # SOLV-417-TIP3-OH2-OT + 1681 417 18 0.417 0.6043531236 -23.7627390637 -5.3785879956 # SOLV-417-TIP3-H1-HT + 1682 417 18 0.417 -0.6725743905 -24.5383089838 -5.2044483712 # SOLV-417-TIP3-H2-HT + 1683 418 60 -0.834 -2.1334893199 -6.3861771761 -23.1892026341 # SOLV-418-TIP3-OH2-OT + 1684 418 18 0.417 -2.3074905476 -6.4609974883 -22.2395224982 # SOLV-418-TIP3-H1-HT + 1685 418 18 0.417 -1.4850020227 -7.0891099299 -23.3476653852 # SOLV-418-TIP3-H2-HT + 1686 419 60 -0.834 11.2147311135 -7.7495766726 -6.9374273615 # SOLV-419-TIP3-OH2-OT + 1687 419 18 0.417 10.5841090425 -7.8806915518 -7.6805837686 # SOLV-419-TIP3-H1-HT + 1688 419 18 0.417 10.9672325982 -6.8585190786 -6.6618630565 # SOLV-419-TIP3-H2-HT + 1689 420 60 -0.834 16.7883195311 -15.2920025638 -11.8484235379 # SOLV-420-TIP3-OH2-OT + 1690 420 18 0.417 16.8234418772 -16.1147716345 -11.3228939236 # SOLV-420-TIP3-H1-HT + 1691 420 18 0.417 17.5657219169 -14.8283036202 -11.5130689205 # SOLV-420-TIP3-H2-HT + 1692 421 60 -0.834 17.9943411767 -10.6203855259 -13.6503236388 # SOLV-421-TIP3-OH2-OT + 1693 421 18 0.417 17.7569203987 -11.5477894989 -13.8601666638 # SOLV-421-TIP3-H1-HT + 1694 421 18 0.417 18.9585738768 -10.7099326146 -13.5185817513 # SOLV-421-TIP3-H2-HT + 1695 422 60 -0.834 14.6580653709 -17.3151689131 -18.3620863180 # SOLV-422-TIP3-OH2-OT + 1696 422 18 0.417 14.2693119555 -16.4903866305 -18.0121839759 # SOLV-422-TIP3-H1-HT + 1697 422 18 0.417 14.0235468665 -17.5063378537 -19.0724083928 # SOLV-422-TIP3-H2-HT + 1698 423 60 -0.834 15.0925774650 -15.0120608900 -15.6197689298 # SOLV-423-TIP3-OH2-OT + 1699 423 18 0.417 15.4176266957 -15.9021358989 -15.3497301368 # SOLV-423-TIP3-H1-HT + 1700 423 18 0.417 15.9167187863 -14.5212140481 -15.7293624992 # SOLV-423-TIP3-H2-HT + 1701 424 60 -0.834 23.0063175784 -12.0154112051 -12.9182342832 # SOLV-424-TIP3-OH2-OT + 1702 424 18 0.417 23.6533397898 -12.7555807104 -13.0007180634 # SOLV-424-TIP3-H1-HT + 1703 424 18 0.417 23.5810677547 -11.2508042098 -13.1461632255 # SOLV-424-TIP3-H2-HT + 1704 425 60 -0.834 19.2800204750 -19.8298141837 -15.4347224950 # SOLV-425-TIP3-OH2-OT + 1705 425 18 0.417 19.4878905276 -18.9727772224 -15.8613880344 # SOLV-425-TIP3-H1-HT + 1706 425 18 0.417 18.8526422774 -20.2899215785 -16.1840235529 # SOLV-425-TIP3-H2-HT + 1707 426 60 -0.834 15.9695661288 -17.4736602014 -14.8103999686 # SOLV-426-TIP3-OH2-OT + 1708 426 18 0.417 16.5944368583 -17.9287602682 -14.2128637620 # SOLV-426-TIP3-H1-HT + 1709 426 18 0.417 16.2392482243 -17.8547210448 -15.6723331512 # SOLV-426-TIP3-H2-HT + 1710 427 60 -0.834 20.8431932844 -16.0699070857 -15.3053616481 # SOLV-427-TIP3-OH2-OT + 1711 427 18 0.417 21.6306124208 -16.6238025871 -15.1139394598 # SOLV-427-TIP3-H1-HT + 1712 427 18 0.417 20.3620255920 -16.6678275894 -15.9194606055 # SOLV-427-TIP3-H2-HT + 1713 428 60 -0.834 18.2287916598 -20.9249436360 -11.3456245381 # SOLV-428-TIP3-OH2-OT + 1714 428 18 0.417 17.9857683587 -20.3457987799 -12.0928172436 # SOLV-428-TIP3-H1-HT + 1715 428 18 0.417 17.4716912287 -20.7466143180 -10.7464845026 # SOLV-428-TIP3-H2-HT + 1716 429 60 -0.834 20.9276776677 -13.1671904487 -11.4649323236 # SOLV-429-TIP3-OH2-OT + 1717 429 18 0.417 20.3591442274 -12.4678562683 -11.0678616644 # SOLV-429-TIP3-H1-HT + 1718 429 18 0.417 21.6414786386 -12.6304699827 -11.8683171996 # SOLV-429-TIP3-H2-HT + 1719 430 60 -0.834 17.7239470821 -19.1097782839 -13.3803872038 # SOLV-430-TIP3-OH2-OT + 1720 430 18 0.417 18.3477013538 -18.5259181496 -12.8935971288 # SOLV-430-TIP3-H1-HT + 1721 430 18 0.417 18.3282397845 -19.4488711525 -14.0845654116 # SOLV-430-TIP3-H2-HT + 1722 431 60 -0.834 19.3652050810 -11.1536817020 -10.3213015273 # SOLV-431-TIP3-OH2-OT + 1723 431 18 0.417 19.3497420665 -10.1830341235 -10.4515116752 # SOLV-431-TIP3-H1-HT + 1724 431 18 0.417 18.4295816580 -11.2826246827 -10.0511199111 # SOLV-431-TIP3-H2-HT + 1725 432 60 -0.834 15.0498303643 -11.4703444470 -19.6521638323 # SOLV-432-TIP3-OH2-OT + 1726 432 18 0.417 14.9249435240 -11.0040171737 -20.4999774975 # SOLV-432-TIP3-H1-HT + 1727 432 18 0.417 15.3462541670 -10.7348378476 -19.0729425949 # SOLV-432-TIP3-H2-HT + 1728 433 60 -0.834 21.6815325385 -23.4121701874 -14.5595911100 # SOLV-433-TIP3-OH2-OT + 1729 433 18 0.417 22.2646954936 -23.8925905352 -13.9594461332 # SOLV-433-TIP3-H1-HT + 1730 433 18 0.417 21.0041829192 -23.0559885097 -13.9558146047 # SOLV-433-TIP3-H2-HT + 1731 434 60 -0.834 19.4042781886 -14.0139524390 -16.5353310521 # SOLV-434-TIP3-OH2-OT + 1732 434 18 0.417 19.1517892028 -14.3734960263 -17.4115664091 # SOLV-434-TIP3-H1-HT + 1733 434 18 0.417 19.9716972415 -14.7283957374 -16.1782144716 # SOLV-434-TIP3-H2-HT + 1734 435 60 -0.834 20.7615921941 -10.5216339692 -13.9581542671 # SOLV-435-TIP3-OH2-OT + 1735 435 18 0.417 20.9264148353 -10.5648350184 -14.9124691345 # SOLV-435-TIP3-H1-HT + 1736 435 18 0.417 21.4508853105 -11.1131410918 -13.5940633681 # SOLV-435-TIP3-H2-HT + 1737 436 60 -0.834 19.6696493345 -15.1284282695 -12.9542408449 # SOLV-436-TIP3-OH2-OT + 1738 436 18 0.417 20.2031641734 -15.3248483839 -13.7541860268 # SOLV-436-TIP3-H1-HT + 1739 436 18 0.417 20.2017535525 -14.4404310124 -12.5001811743 # SOLV-436-TIP3-H2-HT + 1740 437 60 -0.834 20.9337648311 -10.9622147188 -8.0521926389 # SOLV-437-TIP3-OH2-OT + 1741 437 18 0.417 20.3331392233 -10.3342811982 -7.6002501704 # SOLV-437-TIP3-H1-HT + 1742 437 18 0.417 20.3740584196 -11.2191604407 -8.8139157175 # SOLV-437-TIP3-H2-HT + 1743 438 60 -0.834 17.7316669596 -14.8354986954 -8.7877284960 # SOLV-438-TIP3-OH2-OT + 1744 438 18 0.417 17.7915427315 -14.0609642950 -8.1907921737 # SOLV-438-TIP3-H1-HT + 1745 438 18 0.417 16.7620517205 -14.8631276378 -8.9311669248 # SOLV-438-TIP3-H2-HT + 1746 439 60 -0.834 19.0102310831 -8.9524664843 -7.5014164502 # SOLV-439-TIP3-OH2-OT + 1747 439 18 0.417 18.9706379774 -8.7341889958 -8.4546081311 # SOLV-439-TIP3-H1-HT + 1748 439 18 0.417 18.0578313946 -9.0566745770 -7.2766537476 # SOLV-439-TIP3-H2-HT + 1749 440 60 -0.834 18.5764342503 -14.9110807435 -19.1047629301 # SOLV-440-TIP3-OH2-OT + 1750 440 18 0.417 18.0029477729 -14.2602276893 -19.5625399924 # SOLV-440-TIP3-H1-HT + 1751 440 18 0.417 18.0655713874 -15.7239568273 -19.1984886474 # SOLV-440-TIP3-H2-HT + 1752 441 60 -0.834 14.4930340208 -12.4818547205 -10.0554870552 # SOLV-441-TIP3-OH2-OT + 1753 441 18 0.417 13.9770541980 -12.4078080718 -10.8854438492 # SOLV-441-TIP3-H1-HT + 1754 441 18 0.417 14.6595448984 -13.4439527747 -9.9891097578 # SOLV-441-TIP3-H2-HT + 1755 442 60 -0.834 14.3848835122 -9.6594547169 -13.4610003961 # SOLV-442-TIP3-OH2-OT + 1756 442 18 0.417 15.3145093273 -9.8159423250 -13.2395916202 # SOLV-442-TIP3-H1-HT + 1757 442 18 0.417 14.1375752742 -8.9992442200 -12.7937391512 # SOLV-442-TIP3-H2-HT + 1758 443 60 -0.834 22.9232527319 -9.1824469061 -8.7597848114 # SOLV-443-TIP3-OH2-OT + 1759 443 18 0.417 23.2421075004 -9.0768182415 -7.8608439919 # SOLV-443-TIP3-H1-HT + 1760 443 18 0.417 22.2778460189 -9.9112702058 -8.6428571384 # SOLV-443-TIP3-H2-HT + 1761 444 60 -0.834 24.3794194065 -5.4833470599 -18.7760866684 # SOLV-444-TIP3-OH2-OT + 1762 444 18 0.417 23.8414654934 -5.8075989800 -19.5052293499 # SOLV-444-TIP3-H1-HT + 1763 444 18 0.417 24.5122740651 -4.5420713607 -19.0001908323 # SOLV-444-TIP3-H2-HT + 1764 445 60 -0.834 17.5549595164 -7.0952261677 -16.9699804659 # SOLV-445-TIP3-OH2-OT + 1765 445 18 0.417 17.7125970850 -7.4175468381 -16.0532090078 # SOLV-445-TIP3-H1-HT + 1766 445 18 0.417 17.0475981380 -7.8321558192 -17.3530551095 # SOLV-445-TIP3-H2-HT + 1767 446 60 -0.834 16.8068725909 -11.1287686056 -9.3819948859 # SOLV-446-TIP3-OH2-OT + 1768 446 18 0.417 16.9781305470 -11.5043714640 -8.4973228227 # SOLV-446-TIP3-H1-HT + 1769 446 18 0.417 15.9675031285 -11.5724628960 -9.6235349243 # SOLV-446-TIP3-H2-HT + 1770 447 60 -0.834 19.4233690175 -22.8347740198 -12.8732680712 # SOLV-447-TIP3-OH2-OT + 1771 447 18 0.417 18.6489753921 -22.7901247902 -13.4743508891 # SOLV-447-TIP3-H1-HT + 1772 447 18 0.417 19.1201451638 -22.1718560892 -12.2156277325 # SOLV-447-TIP3-H2-HT + 1773 448 60 -0.834 23.6457233601 -20.2387291029 -22.1517630825 # SOLV-448-TIP3-OH2-OT + 1774 448 18 0.417 22.9522474291 -20.6193273926 -21.5869111210 # SOLV-448-TIP3-H1-HT + 1775 448 18 0.417 23.5272370571 -20.7388945856 -22.9660712571 # SOLV-448-TIP3-H2-HT + 1776 449 60 -0.834 19.4855941807 -17.6518727167 -11.8806651877 # SOLV-449-TIP3-OH2-OT + 1777 449 18 0.417 18.8119276624 -17.5920002278 -11.1706884282 # SOLV-449-TIP3-H1-HT + 1778 449 18 0.417 19.5050458495 -16.7267901266 -12.2108640861 # SOLV-449-TIP3-H2-HT + 1779 450 60 -0.834 19.4673782846 -17.6381898622 -17.0290401331 # SOLV-450-TIP3-OH2-OT + 1780 450 18 0.417 18.5020927054 -17.7820409687 -17.1380222945 # SOLV-450-TIP3-H1-HT + 1781 450 18 0.417 19.7946631046 -17.9851365549 -17.8891366954 # SOLV-450-TIP3-H2-HT + 1782 451 60 -0.834 17.2507411012 -17.5434366180 -10.2287247982 # SOLV-451-TIP3-OH2-OT + 1783 451 18 0.417 17.2704245645 -17.1117294974 -9.3623321883 # SOLV-451-TIP3-H1-HT + 1784 451 18 0.417 16.8293537479 -18.4040926559 -10.0136923749 # SOLV-451-TIP3-H2-HT + 1785 452 60 -0.834 20.7817596141 -20.0434286129 -23.5344441096 # SOLV-452-TIP3-OH2-OT + 1786 452 18 0.417 20.3300064396 -20.2412075260 -22.6925582695 # SOLV-452-TIP3-H1-HT + 1787 452 18 0.417 20.0223741704 -19.9417761439 -24.1427852889 # SOLV-452-TIP3-H2-HT + 1788 453 60 -0.834 13.8809373401 -20.6550626444 -16.2650571090 # SOLV-453-TIP3-OH2-OT + 1789 453 18 0.417 14.3949252277 -20.5222455128 -15.4396608083 # SOLV-453-TIP3-H1-HT + 1790 453 18 0.417 14.5709218165 -20.6877811976 -16.9347116343 # SOLV-453-TIP3-H2-HT + 1791 454 60 -0.834 14.6028900559 -19.6421704987 -20.9126108768 # SOLV-454-TIP3-OH2-OT + 1792 454 18 0.417 15.3648159628 -19.2473656515 -21.3887450068 # SOLV-454-TIP3-H1-HT + 1793 454 18 0.417 14.0870238967 -18.8371882585 -20.7143880081 # SOLV-454-TIP3-H2-HT + 1794 455 60 -0.834 21.8779392774 -20.3076222439 -16.1723478575 # SOLV-455-TIP3-OH2-OT + 1795 455 18 0.417 21.0396625906 -20.3302112993 -15.6690162974 # SOLV-455-TIP3-H1-HT + 1796 455 18 0.417 22.4439439326 -19.8045948316 -15.5627104447 # SOLV-455-TIP3-H2-HT + 1797 456 60 -0.834 16.8873574374 -18.4412366257 -17.2614803769 # SOLV-456-TIP3-OH2-OT + 1798 456 18 0.417 16.0811778335 -18.1680052320 -17.7608901025 # SOLV-456-TIP3-H1-HT + 1799 456 18 0.417 17.1480509111 -19.2785343155 -17.6943094173 # SOLV-456-TIP3-H2-HT + 1800 457 60 -0.834 20.2974517811 -18.6197710455 -19.4085836646 # SOLV-457-TIP3-OH2-OT + 1801 457 18 0.417 21.2688597967 -18.5306156128 -19.3631132970 # SOLV-457-TIP3-H1-HT + 1802 457 18 0.417 20.0536660767 -18.0401313330 -20.1670563017 # SOLV-457-TIP3-H2-HT + 1803 458 60 -0.834 19.4418747017 -17.3395204607 -21.6370778621 # SOLV-458-TIP3-OH2-OT + 1804 458 18 0.417 18.7354768719 -17.6324893389 -22.2269568669 # SOLV-458-TIP3-H1-HT + 1805 458 18 0.417 20.1095802975 -16.9828021740 -22.2590636393 # SOLV-458-TIP3-H2-HT + 1806 459 60 -0.834 17.4813039955 -12.6919092732 -6.9700886647 # SOLV-459-TIP3-OH2-OT + 1807 459 18 0.417 18.0538806015 -12.8302384115 -6.1865074187 # SOLV-459-TIP3-H1-HT + 1808 459 18 0.417 16.6256585091 -12.6193359682 -6.5016997420 # SOLV-459-TIP3-H2-HT + 1809 460 60 -0.834 22.9627667787 -17.8228316352 -14.8012139717 # SOLV-460-TIP3-OH2-OT + 1810 460 18 0.417 23.8525136454 -17.7715006495 -15.1785151618 # SOLV-460-TIP3-H1-HT + 1811 460 18 0.417 23.1837820767 -17.8073936868 -13.8486182481 # SOLV-460-TIP3-H2-HT + 1812 461 60 -0.834 18.1743940111 -20.8838007084 -17.7569371994 # SOLV-461-TIP3-OH2-OT + 1813 461 18 0.417 17.5779434301 -21.6166880115 -17.4900157102 # SOLV-461-TIP3-H1-HT + 1814 461 18 0.417 18.8888797505 -21.3657426245 -18.1949420851 # SOLV-461-TIP3-H2-HT + 1815 462 60 -0.834 21.9108595665 -19.0461004630 -11.6928145619 # SOLV-462-TIP3-OH2-OT + 1816 462 18 0.417 21.1650147818 -18.4326717673 -11.8382463508 # SOLV-462-TIP3-H1-HT + 1817 462 18 0.417 22.5757930293 -18.4941142650 -11.2443259290 # SOLV-462-TIP3-H2-HT + 1818 463 60 -0.834 22.1656519417 -12.1644487706 -20.1855182736 # SOLV-463-TIP3-OH2-OT + 1819 463 18 0.417 21.6605741252 -12.9361353181 -20.5103326702 # SOLV-463-TIP3-H1-HT + 1820 463 18 0.417 21.9894974223 -12.2234948229 -19.2193132628 # SOLV-463-TIP3-H2-HT + 1821 464 60 -0.834 17.8147644553 -13.3115170574 -14.3569317869 # SOLV-464-TIP3-OH2-OT + 1822 464 18 0.417 18.3992211011 -13.4573351724 -15.1287198614 # SOLV-464-TIP3-H1-HT + 1823 464 18 0.417 18.1235284928 -14.0031676094 -13.7488050836 # SOLV-464-TIP3-H2-HT + 1824 465 60 -0.834 14.9812185775 -15.0752954693 -9.0082822913 # SOLV-465-TIP3-OH2-OT + 1825 465 18 0.417 14.9510650374 -15.3964445849 -8.0822319654 # SOLV-465-TIP3-H1-HT + 1826 465 18 0.417 14.2261863338 -15.5544871966 -9.3909071666 # SOLV-465-TIP3-H2-HT + 1827 466 60 -0.834 21.7641004891 -15.3381389734 -6.8618049899 # SOLV-466-TIP3-OH2-OT + 1828 466 18 0.417 20.9578823355 -15.6640134783 -7.3055026211 # SOLV-466-TIP3-H1-HT + 1829 466 18 0.417 22.4356043109 -15.6392000745 -7.4834861010 # SOLV-466-TIP3-H2-HT + 1830 467 60 -0.834 20.2542418219 -9.8227918127 -16.8720224693 # SOLV-467-TIP3-OH2-OT + 1831 467 18 0.417 20.4429634477 -8.9355915544 -17.2292055660 # SOLV-467-TIP3-H1-HT + 1832 467 18 0.417 19.2900279002 -9.8328332012 -16.8742723025 # SOLV-467-TIP3-H2-HT + 1833 468 60 -0.834 16.0493526279 -15.2645953717 -22.0184214501 # SOLV-468-TIP3-OH2-OT + 1834 468 18 0.417 16.4622274820 -14.5199884954 -21.5385380296 # SOLV-468-TIP3-H1-HT + 1835 468 18 0.417 15.1015197018 -15.1216266432 -21.8151463768 # SOLV-468-TIP3-H2-HT + 1836 469 60 -0.834 21.2873752399 -12.2540789980 -17.6197278582 # SOLV-469-TIP3-OH2-OT + 1837 469 18 0.417 21.0302970985 -11.3591166438 -17.3233235689 # SOLV-469-TIP3-H1-HT + 1838 469 18 0.417 20.6590241483 -12.8118063766 -17.1235430037 # SOLV-469-TIP3-H2-HT + 1839 470 60 -0.834 21.9380144084 -8.1091616899 -11.0586641733 # SOLV-470-TIP3-OH2-OT + 1840 470 18 0.417 22.6122744705 -7.4738776314 -11.3948799462 # SOLV-470-TIP3-H1-HT + 1841 470 18 0.417 22.4025342542 -8.4753241776 -10.2740772509 # SOLV-470-TIP3-H2-HT + 1842 471 60 -0.834 20.1236330988 -7.0367028620 -17.9207816417 # SOLV-471-TIP3-OH2-OT + 1843 471 18 0.417 19.1956344616 -6.9494354717 -17.6186404348 # SOLV-471-TIP3-H1-HT + 1844 471 18 0.417 20.5160211961 -6.2291055114 -17.5174239012 # SOLV-471-TIP3-H2-HT + 1845 472 60 -0.834 16.1747598606 -20.0854620552 -9.7274526021 # SOLV-472-TIP3-OH2-OT + 1846 472 18 0.417 15.2324219212 -19.9361654422 -9.9424475759 # SOLV-472-TIP3-H1-HT + 1847 472 18 0.417 16.1079075729 -20.8833086275 -9.1789823806 # SOLV-472-TIP3-H2-HT + 1848 473 60 -0.834 16.0564214806 -8.5359624853 -11.2291073626 # SOLV-473-TIP3-OH2-OT + 1849 473 18 0.417 16.3700114582 -9.3469489004 -10.7925385245 # SOLV-473-TIP3-H1-HT + 1850 473 18 0.417 16.1790058654 -7.8834459164 -10.5264692794 # SOLV-473-TIP3-H2-HT + 1851 474 60 -0.834 22.3079663190 -9.7287465590 -23.1184855696 # SOLV-474-TIP3-OH2-OT + 1852 474 18 0.417 21.6237289835 -9.8072877157 -23.7978930446 # SOLV-474-TIP3-H1-HT + 1853 474 18 0.417 21.8175923810 -10.1404026060 -22.3812340159 # SOLV-474-TIP3-H2-HT + 1854 475 60 -0.834 20.4448577131 -10.3620449190 -21.1291784743 # SOLV-475-TIP3-OH2-OT + 1855 475 18 0.417 21.0477877368 -11.0230748643 -20.7097808940 # SOLV-475-TIP3-H1-HT + 1856 475 18 0.417 20.7258870352 -9.5319613927 -20.6931281500 # SOLV-475-TIP3-H2-HT + 1857 476 60 -0.834 17.0220474704 -13.1209976698 -20.5733020576 # SOLV-476-TIP3-OH2-OT + 1858 476 18 0.417 16.2758972420 -12.6941403228 -20.1002539977 # SOLV-476-TIP3-H1-HT + 1859 476 18 0.417 17.4346277434 -12.3320111290 -20.9782285545 # SOLV-476-TIP3-H2-HT + 1860 477 60 -0.834 23.7198695196 -8.4698650441 -20.6630325492 # SOLV-477-TIP3-OH2-OT + 1861 477 18 0.417 22.7812811904 -8.2601286412 -20.4783807861 # SOLV-477-TIP3-H1-HT + 1862 477 18 0.417 23.6261347331 -9.0950810804 -21.3999535237 # SOLV-477-TIP3-H2-HT + 1863 478 60 -0.834 22.8969399763 -19.0818122599 -18.3980386339 # SOLV-478-TIP3-OH2-OT + 1864 478 18 0.417 23.7931322787 -19.2496522675 -18.0348040341 # SOLV-478-TIP3-H1-HT + 1865 478 18 0.417 22.3828469025 -19.3762172526 -17.6164405400 # SOLV-478-TIP3-H2-HT + 1866 479 60 -0.834 23.3450512827 -17.8019919404 -9.3984668353 # SOLV-479-TIP3-OH2-OT + 1867 479 18 0.417 22.6960772918 -18.0964492838 -8.7575399785 # SOLV-479-TIP3-H1-HT + 1868 479 18 0.417 24.1161605400 -18.3331763379 -9.1252176470 # SOLV-479-TIP3-H2-HT + 1869 480 60 -0.834 21.1009421874 -7.8081365224 -20.3673375017 # SOLV-480-TIP3-OH2-OT + 1870 480 18 0.417 21.0486761442 -6.9937437689 -20.9011465648 # SOLV-480-TIP3-H1-HT + 1871 480 18 0.417 20.7309946628 -7.5111371818 -19.5045458464 # SOLV-480-TIP3-H2-HT + 1872 481 60 -0.834 19.6782101582 -20.7580713156 -21.0851431506 # SOLV-481-TIP3-OH2-OT + 1873 481 18 0.417 19.6678891943 -20.0464610146 -20.4140565288 # SOLV-481-TIP3-H1-HT + 1874 481 18 0.417 20.4638296840 -21.2604164078 -20.7978014945 # SOLV-481-TIP3-H2-HT + 1875 482 60 -0.834 17.9768189164 -10.9653401378 -22.1063721158 # SOLV-482-TIP3-OH2-OT + 1876 482 18 0.417 18.7594684827 -10.5423840700 -21.6842307571 # SOLV-482-TIP3-H1-HT + 1877 482 18 0.417 18.4490284828 -11.5668780650 -22.7120119427 # SOLV-482-TIP3-H2-HT + 1878 483 60 -0.834 16.1423164717 -17.9392409211 -22.5502375904 # SOLV-483-TIP3-OH2-OT + 1879 483 18 0.417 16.2207796570 -16.9931730098 -22.2917922331 # SOLV-483-TIP3-H1-HT + 1880 483 18 0.417 15.6147509525 -17.8508547726 -23.3594572213 # SOLV-483-TIP3-H2-HT + 1881 484 60 -0.834 16.9948450673 -22.9460993824 -14.1561659354 # SOLV-484-TIP3-OH2-OT + 1882 484 18 0.417 16.8400405600 -22.9777656408 -15.1228789646 # SOLV-484-TIP3-H1-HT + 1883 484 18 0.417 16.8713233136 -23.8691134983 -13.8887156417 # SOLV-484-TIP3-H2-HT + 1884 485 60 -0.834 15.7469144152 -9.1398217391 -18.2400812213 # SOLV-485-TIP3-OH2-OT + 1885 485 18 0.417 15.1028417553 -8.9083043130 -17.5545780238 # SOLV-485-TIP3-H1-HT + 1886 485 18 0.417 15.5831956281 -8.4551944103 -18.9326838623 # SOLV-485-TIP3-H2-HT + 1887 486 60 -0.834 15.3263136475 -6.2034886506 -6.4494612532 # SOLV-486-TIP3-OH2-OT + 1888 486 18 0.417 15.9888862942 -6.5105650282 -5.7893484458 # SOLV-486-TIP3-H1-HT + 1889 486 18 0.417 14.9634199863 -7.0510160520 -6.7526617031 # SOLV-486-TIP3-H2-HT + 1890 487 60 -0.834 19.5824580629 -7.6850782930 -5.1360105422 # SOLV-487-TIP3-OH2-OT + 1891 487 18 0.417 20.2874021496 -8.2400433026 -4.7775088151 # SOLV-487-TIP3-H1-HT + 1892 487 18 0.417 19.4221921123 -8.1308144621 -5.9953035685 # SOLV-487-TIP3-H2-HT + 1893 488 60 -0.834 -23.5722492387 -8.0426879676 -23.6844510047 # SOLV-488-TIP3-OH2-OT + 1894 488 18 0.417 -24.3451158553 -8.6174515633 -23.5412067794 # SOLV-488-TIP3-H1-HT + 1895 488 18 0.417 -22.8886392717 -8.6037573939 -23.2365028334 # SOLV-488-TIP3-H2-HT + 1896 489 60 -0.834 15.0099763876 -12.5984384430 -5.7434650985 # SOLV-489-TIP3-OH2-OT + 1897 489 18 0.417 15.0125722693 -13.5659853684 -5.8312779910 # SOLV-489-TIP3-H1-HT + 1898 489 18 0.417 14.2777870323 -12.3342461118 -6.3398750188 # SOLV-489-TIP3-H2-HT + 1899 490 60 -0.834 19.6338148238 -12.8556813688 -23.3553041755 # SOLV-490-TIP3-OH2-OT + 1900 490 18 0.417 19.8939899528 -13.0994462870 -22.4445497912 # SOLV-490-TIP3-H1-HT + 1901 490 18 0.417 20.0428360581 -13.5929824430 -23.8425903355 # SOLV-490-TIP3-H2-HT + 1902 491 60 -0.834 22.4505121610 -12.5062094344 -6.3833750902 # SOLV-491-TIP3-OH2-OT + 1903 491 18 0.417 21.9573268896 -12.0040146161 -7.0692269077 # SOLV-491-TIP3-H1-HT + 1904 491 18 0.417 22.0388875120 -13.3876057631 -6.4633919269 # SOLV-491-TIP3-H2-HT + 1905 492 60 -0.834 15.9107690523 -15.5089472072 -6.3138314952 # SOLV-492-TIP3-OH2-OT + 1906 492 18 0.417 16.8599339233 -15.5989138168 -6.4415031309 # SOLV-492-TIP3-H1-HT + 1907 492 18 0.417 15.8613433093 -15.5107245204 -5.3340089294 # SOLV-492-TIP3-H2-HT + 1908 493 60 -0.834 20.5050114161 -14.2152327997 -21.1334051149 # SOLV-493-TIP3-OH2-OT + 1909 493 18 0.417 19.9798121658 -14.6178511921 -20.4138332471 # SOLV-493-TIP3-H1-HT + 1910 493 18 0.417 20.8179545056 -15.0006435001 -21.6272789860 # SOLV-493-TIP3-H2-HT + 1911 494 60 -0.834 20.0048068095 -16.3729383896 -8.7778597775 # SOLV-494-TIP3-OH2-OT + 1912 494 18 0.417 19.2476531047 -15.7520374859 -8.8687377777 # SOLV-494-TIP3-H1-HT + 1913 494 18 0.417 20.7114902887 -15.9073413920 -9.2827547566 # SOLV-494-TIP3-H2-HT + 1914 495 60 -0.834 21.4046069390 -16.0991310021 -23.0748254588 # SOLV-495-TIP3-OH2-OT + 1915 495 18 0.417 21.2136830438 -15.8767759713 -24.0080315078 # SOLV-495-TIP3-H1-HT + 1916 495 18 0.417 22.1676764872 -16.6895845790 -23.2369747306 # SOLV-495-TIP3-H2-HT + 1917 496 60 -0.834 20.3476549731 -18.8955878211 -7.8564665454 # SOLV-496-TIP3-OH2-OT + 1918 496 18 0.417 20.3888970736 -19.5486846191 -8.5868564888 # SOLV-496-TIP3-H1-HT + 1919 496 18 0.417 20.1801276888 -18.0494637627 -8.3306105335 # SOLV-496-TIP3-H2-HT + 1920 497 60 -0.834 20.5986670699 -20.6544811818 -10.0003982770 # SOLV-497-TIP3-OH2-OT + 1921 497 18 0.417 21.1454406473 -20.1721477956 -10.6650452670 # SOLV-497-TIP3-H1-HT + 1922 497 18 0.417 19.7407128338 -20.7069580502 -10.4732917493 # SOLV-497-TIP3-H2-HT + 1923 498 60 -0.834 22.0686924835 -15.2025722668 -10.0175478761 # SOLV-498-TIP3-OH2-OT + 1924 498 18 0.417 22.5449670070 -15.7639687216 -10.6420616221 # SOLV-498-TIP3-H1-HT + 1925 498 18 0.417 21.7558413491 -14.4561295918 -10.5685524755 # SOLV-498-TIP3-H2-HT + 1926 499 60 -0.834 18.7217247517 -18.3901968813 -5.6810668646 # SOLV-499-TIP3-OH2-OT + 1927 499 18 0.417 17.9080886148 -18.8946427698 -5.8808427448 # SOLV-499-TIP3-H1-HT + 1928 499 18 0.417 19.2342214687 -18.4965764325 -6.5078296554 # SOLV-499-TIP3-H2-HT + 1929 500 60 -0.834 21.4437403562 -23.2401460475 -10.1247224921 # SOLV-500-TIP3-OH2-OT + 1930 500 18 0.417 21.3176495473 -22.2904294280 -9.9088149775 # SOLV-500-TIP3-H1-HT + 1931 500 18 0.417 20.5959628977 -23.4223653253 -10.5504557808 # SOLV-500-TIP3-H2-HT + 1932 501 60 -0.834 22.6472780026 -18.9966595167 -6.3753599720 # SOLV-501-TIP3-OH2-OT + 1933 501 18 0.417 22.3910401017 -19.1655067354 -5.4562350965 # SOLV-501-TIP3-H1-HT + 1934 501 18 0.417 21.7646923512 -19.0013967062 -6.7980970624 # SOLV-501-TIP3-H2-HT + 1935 502 60 -0.834 16.6809049709 -20.2267883066 -6.1131710291 # SOLV-502-TIP3-OH2-OT + 1936 502 18 0.417 16.7998813847 -21.0491405707 -6.6293907754 # SOLV-502-TIP3-H1-HT + 1937 502 18 0.417 16.7992182587 -20.5705826432 -5.1998349278 # SOLV-502-TIP3-H2-HT + 1938 503 60 -0.834 22.2298566589 -22.2217572626 -5.2978319682 # SOLV-503-TIP3-OH2-OT + 1939 503 18 0.417 22.0059644405 -22.5537285238 -6.1694954940 # SOLV-503-TIP3-H1-HT + 1940 503 18 0.417 21.5321234228 -21.5423417853 -5.1530605959 # SOLV-503-TIP3-H2-HT + 1941 504 60 -0.834 21.8293014794 -5.3323473624 -21.7275775057 # SOLV-504-TIP3-OH2-OT + 1942 504 18 0.417 22.7651856523 -5.4782514316 -21.9212310594 # SOLV-504-TIP3-H1-HT + 1943 504 18 0.417 21.8335454632 -4.4466197427 -21.3358209465 # SOLV-504-TIP3-H2-HT + 1944 505 60 -0.834 15.2394127680 -10.6157177590 -22.3400064556 # SOLV-505-TIP3-OH2-OT + 1945 505 18 0.417 16.2138906012 -10.5430684609 -22.2386999465 # SOLV-505-TIP3-H1-HT + 1946 505 18 0.417 15.1712045691 -11.4145682334 -22.8752963819 # SOLV-505-TIP3-H2-HT + 1947 506 60 -0.834 14.0852993417 -5.6208925308 -17.2043140749 # SOLV-506-TIP3-OH2-OT + 1948 506 18 0.417 13.4557472973 -5.9824214235 -17.8694843409 # SOLV-506-TIP3-H1-HT + 1949 506 18 0.417 14.2383774801 -6.4201405747 -16.6546075805 # SOLV-506-TIP3-H2-HT + 1950 507 60 -0.834 14.6251305974 -7.7684000998 -15.5814143828 # SOLV-507-TIP3-OH2-OT + 1951 507 18 0.417 14.2359066989 -8.4977402771 -15.0612258536 # SOLV-507-TIP3-H1-HT + 1952 507 18 0.417 15.0878488274 -7.2954178713 -14.8652268246 # SOLV-507-TIP3-H2-HT + 1953 508 60 -0.834 14.5312200539 -14.3329494201 -13.0201292020 # SOLV-508-TIP3-OH2-OT + 1954 508 18 0.417 14.6443157772 -14.5434008300 -13.9696736998 # SOLV-508-TIP3-H1-HT + 1955 508 18 0.417 15.4200298794 -14.5782521440 -12.6685955297 # SOLV-508-TIP3-H2-HT + 1956 509 60 -0.834 14.2970368211 -19.1620204189 -6.9985492446 # SOLV-509-TIP3-OH2-OT + 1957 509 18 0.417 15.1955234375 -19.3874981156 -6.6759196466 # SOLV-509-TIP3-H1-HT + 1958 509 18 0.417 13.8502787142 -20.0223982769 -6.8652772985 # SOLV-509-TIP3-H2-HT + 1959 510 60 -0.834 15.4588539509 -20.6221001352 -14.0240618294 # SOLV-510-TIP3-OH2-OT + 1960 510 18 0.417 15.9337246822 -21.4719742419 -13.9269085677 # SOLV-510-TIP3-H1-HT + 1961 510 18 0.417 16.1352991724 -20.0002593432 -13.7005062084 # SOLV-510-TIP3-H2-HT + 1962 511 60 -0.834 13.6340979780 -17.8222260496 -13.2580511800 # SOLV-511-TIP3-OH2-OT + 1963 511 18 0.417 14.3756240554 -17.7443985376 -13.8896223464 # SOLV-511-TIP3-H1-HT + 1964 511 18 0.417 13.9017413173 -17.2111163347 -12.5617193517 # SOLV-511-TIP3-H2-HT + 1965 512 60 -0.834 14.1922013694 -21.7008534575 -19.1260767648 # SOLV-512-TIP3-OH2-OT + 1966 512 18 0.417 13.2350879669 -21.5669057750 -18.9723807613 # SOLV-512-TIP3-H1-HT + 1967 512 18 0.417 14.4048221657 -20.8942137877 -19.6381739437 # SOLV-512-TIP3-H2-HT + 1968 513 60 -0.834 14.4826859121 -22.5052369985 -10.6004483626 # SOLV-513-TIP3-OH2-OT + 1969 513 18 0.417 13.7290862342 -22.7181759520 -10.0334175115 # SOLV-513-TIP3-H1-HT + 1970 513 18 0.417 14.0584095607 -21.9747644797 -11.2985673720 # SOLV-513-TIP3-H2-HT + 1971 514 60 -0.834 16.4012791962 -9.1884010054 -6.6020337074 # SOLV-514-TIP3-OH2-OT + 1972 514 18 0.417 15.4579838784 -9.1971531408 -6.8476391362 # SOLV-514-TIP3-H1-HT + 1973 514 18 0.417 16.4042022923 -9.6696647534 -5.7628539961 # SOLV-514-TIP3-H2-HT + 1974 515 60 -0.834 19.3525111397 -8.3873087634 -10.2236325493 # SOLV-515-TIP3-OH2-OT + 1975 515 18 0.417 19.1345551446 -7.4591137683 -10.4471907932 # SOLV-515-TIP3-H1-HT + 1976 515 18 0.417 20.2901484343 -8.3797727285 -10.5137185928 # SOLV-515-TIP3-H2-HT + 1977 516 60 -0.834 16.5485462161 -5.4340859619 -10.1862201222 # SOLV-516-TIP3-OH2-OT + 1978 516 18 0.417 15.7872162246 -4.9450046937 -10.5718753338 # SOLV-516-TIP3-H1-HT + 1979 516 18 0.417 16.5501546551 -5.0648455680 -9.2948855142 # SOLV-516-TIP3-H2-HT + 1980 517 60 -0.834 19.1758182967 -5.7326372394 -10.9230322178 # SOLV-517-TIP3-OH2-OT + 1981 517 18 0.417 18.2272030654 -5.6080776866 -10.6973076518 # SOLV-517-TIP3-H1-HT + 1982 517 18 0.417 19.2347120510 -5.2156699981 -11.7522046703 # SOLV-517-TIP3-H2-HT + 1983 518 60 -0.834 23.4932752625 -6.1951671052 -12.1927865685 # SOLV-518-TIP3-OH2-OT + 1984 518 18 0.417 23.1370625015 -5.7314680407 -12.9668010045 # SOLV-518-TIP3-H1-HT + 1985 518 18 0.417 23.9070688248 -5.4644561459 -11.6945912765 # SOLV-518-TIP3-H2-HT + 1986 519 60 -0.834 16.1174130145 -6.7410839387 -13.3814620733 # SOLV-519-TIP3-OH2-OT + 1987 519 18 0.417 16.0627690656 -7.2990913381 -12.5753052343 # SOLV-519-TIP3-H1-HT + 1988 519 18 0.417 16.9403373521 -7.1177510338 -13.7655798398 # SOLV-519-TIP3-H2-HT + 1989 520 60 -0.834 18.2206860620 -8.0285414878 -14.4661248114 # SOLV-520-TIP3-OH2-OT + 1990 520 18 0.417 18.0714751915 -8.9615611391 -14.1807783718 # SOLV-520-TIP3-H1-HT + 1991 520 18 0.417 19.1139953846 -7.8728003043 -14.0851697897 # SOLV-520-TIP3-H2-HT + 1992 521 60 -0.834 20.7706603760 -7.8059626930 -13.4844678175 # SOLV-521-TIP3-OH2-OT + 1993 521 18 0.417 20.8717280512 -8.7512051849 -13.7187692379 # SOLV-521-TIP3-H1-HT + 1994 521 18 0.417 21.1675954858 -7.8345039284 -12.5853185767 # SOLV-521-TIP3-H2-HT + 1995 522 60 -0.834 16.7441169789 -23.0447087673 -16.9220476476 # SOLV-522-TIP3-OH2-OT + 1996 522 18 0.417 16.1459501314 -23.4158024235 -17.5824966632 # SOLV-522-TIP3-H1-HT + 1997 522 18 0.417 17.4738047174 -23.7102189928 -16.8774755148 # SOLV-522-TIP3-H2-HT + 1998 523 60 -0.834 15.8100113879 -23.2722746130 -20.6897243138 # SOLV-523-TIP3-OH2-OT + 1999 523 18 0.417 16.2208328129 -22.5364562398 -21.1919547760 # SOLV-523-TIP3-H1-HT + 2000 523 18 0.417 15.2081167026 -22.7743747182 -20.0950608598 # SOLV-523-TIP3-H2-HT + 2001 524 60 -0.834 21.6350296910 -22.8544529868 -17.4426522541 # SOLV-524-TIP3-OH2-OT + 2002 524 18 0.417 21.9586148504 -22.0657305690 -16.9836725927 # SOLV-524-TIP3-H1-HT + 2003 524 18 0.417 21.4946567465 -23.4322970806 -16.6706033277 # SOLV-524-TIP3-H2-HT + 2004 525 60 -0.834 15.4761436025 -7.2286174063 -20.1997028602 # SOLV-525-TIP3-OH2-OT + 2005 525 18 0.417 14.7270442927 -7.2828959952 -20.8221359186 # SOLV-525-TIP3-H1-HT + 2006 525 18 0.417 15.5447869266 -6.2606920565 -20.1183739056 # SOLV-525-TIP3-H2-HT + 2007 526 60 -0.834 17.2117468406 -21.3945843326 -22.2019099418 # SOLV-526-TIP3-OH2-OT + 2008 526 18 0.417 17.4434313636 -21.9747434987 -22.9533774506 # SOLV-526-TIP3-H1-HT + 2009 526 18 0.417 18.0917223775 -21.1378246331 -21.8533088022 # SOLV-526-TIP3-H2-HT + 2010 527 60 -0.834 22.1674342804 -21.4202548681 -19.7614361306 # SOLV-527-TIP3-OH2-OT + 2011 527 18 0.417 21.9046941202 -22.0280571454 -19.0291560679 # SOLV-527-TIP3-H1-HT + 2012 527 18 0.417 22.3505194877 -20.5916842110 -19.2770124486 # SOLV-527-TIP3-H2-HT + 2013 528 60 -0.834 16.8435103465 -22.7406304801 -7.3659947231 # SOLV-528-TIP3-OH2-OT + 2014 528 18 0.417 16.1153218200 -23.3421806034 -7.1412183959 # SOLV-528-TIP3-H1-HT + 2015 528 18 0.417 17.5095551528 -23.0344841899 -6.7080491803 # SOLV-528-TIP3-H2-HT + 2016 529 60 -0.834 18.5904242489 -23.5801973806 -5.3815428886 # SOLV-529-TIP3-OH2-OT + 2017 529 18 0.417 19.5375388991 -23.5884371094 -5.1930135044 # SOLV-529-TIP3-H1-HT + 2018 529 18 0.417 18.3270997280 -24.4700394172 -5.1064854845 # SOLV-529-TIP3-H2-HT + 2019 530 60 -0.834 16.7897287352 -6.3919065959 -23.1542020877 # SOLV-530-TIP3-OH2-OT + 2020 530 18 0.417 16.5874110765 -6.5316578995 -22.2170473525 # SOLV-530-TIP3-H1-HT + 2021 530 18 0.417 17.4055777238 -7.1139347975 -23.3540354394 # SOLV-530-TIP3-H2-HT + 2022 531 60 -0.834 -11.8390200920 4.9030314938 -17.1097205272 # SOLV-531-TIP3-OH2-OT + 2023 531 18 0.417 -12.0287551293 5.8591517734 -17.2330601858 # SOLV-531-TIP3-H1-HT + 2024 531 18 0.417 -12.5260471389 4.5244764590 -17.6850019831 # SOLV-531-TIP3-H2-HT + 2025 532 60 -0.834 -13.0519811138 4.0961977062 -13.2588606523 # SOLV-532-TIP3-OH2-OT + 2026 532 18 0.417 -12.8668174036 3.7005142291 -12.3841149861 # SOLV-532-TIP3-H1-HT + 2027 532 18 0.417 -13.5150566038 3.3626148803 -13.7005660450 # SOLV-532-TIP3-H2-HT + 2028 533 60 -0.834 -21.0057157979 3.5054822234 -11.8936861673 # SOLV-533-TIP3-OH2-OT + 2029 533 18 0.417 -20.8609699507 2.7387685492 -11.3069342056 # SOLV-533-TIP3-H1-HT + 2030 533 18 0.417 -20.1061493327 3.8565334760 -11.9686097302 # SOLV-533-TIP3-H2-HT + 2031 534 60 -0.834 -9.2839938139 7.1536231041 -14.9852571172 # SOLV-534-TIP3-OH2-OT + 2032 534 18 0.417 -9.7601798811 6.4538182668 -14.5126717037 # SOLV-534-TIP3-H1-HT + 2033 534 18 0.417 -9.0474284852 7.7660569382 -14.2635129013 # SOLV-534-TIP3-H2-HT + 2034 535 60 -0.834 -19.6438944347 8.1876750257 -13.6350682918 # SOLV-535-TIP3-OH2-OT + 2035 535 18 0.417 -19.8873954565 7.2736295370 -13.8900637543 # SOLV-535-TIP3-H1-HT + 2036 535 18 0.417 -18.6921518690 8.0792320777 -13.4553447318 # SOLV-535-TIP3-H2-HT + 2037 536 60 -0.834 -23.0630061248 1.8143826301 -17.8253204275 # SOLV-536-TIP3-OH2-OT + 2038 536 18 0.417 -23.0424319314 2.6414508673 -17.3027033358 # SOLV-536-TIP3-H1-HT + 2039 536 18 0.417 -23.9157945495 1.8632486587 -18.2601179161 # SOLV-536-TIP3-H2-HT + 2040 537 60 -0.834 -22.5333037997 3.6729221720 -15.7404677819 # SOLV-537-TIP3-OH2-OT + 2041 537 18 0.417 -22.1251925910 2.8545942216 -15.3867631304 # SOLV-537-TIP3-H1-HT + 2042 537 18 0.417 -21.7832269381 4.2765139765 -15.8137004550 # SOLV-537-TIP3-H2-HT + 2043 538 60 -0.834 -12.0206882748 12.1237773925 -14.6156284315 # SOLV-538-TIP3-OH2-OT + 2044 538 18 0.417 -11.6628882916 11.4672721042 -15.2447623520 # SOLV-538-TIP3-H1-HT + 2045 538 18 0.417 -12.4619469786 11.5582075767 -13.9706209897 # SOLV-538-TIP3-H2-HT + 2046 539 60 -0.834 -14.7432158245 6.5497205756 -12.9289631674 # SOLV-539-TIP3-OH2-OT + 2047 539 18 0.417 -14.3047501986 5.8026606596 -13.3748800747 # SOLV-539-TIP3-H1-HT + 2048 539 18 0.417 -13.9980580301 6.8347632913 -12.3583136813 # SOLV-539-TIP3-H2-HT + 2049 540 60 -0.834 -5.9538347966 -2.0943804966 -12.1842460457 # SOLV-540-TIP3-OH2-OT + 2050 540 18 0.417 -5.8453337613 -1.4345381488 -11.4622083198 # SOLV-540-TIP3-H1-HT + 2051 540 18 0.417 -5.4257602556 -1.6959688159 -12.8953961918 # SOLV-540-TIP3-H2-HT + 2052 541 60 -0.834 -11.5007338114 0.8473872767 -12.8932050710 # SOLV-541-TIP3-OH2-OT + 2053 541 18 0.417 -11.2733410198 -0.0976498209 -12.7991239633 # SOLV-541-TIP3-H1-HT + 2054 541 18 0.417 -11.6572937188 0.9062727959 -13.8565473686 # SOLV-541-TIP3-H2-HT + 2055 542 60 -0.834 -18.0908088339 -1.0507828311 -15.5155765489 # SOLV-542-TIP3-OH2-OT + 2056 542 18 0.417 -18.0331641861 -0.1965773202 -15.9932962298 # SOLV-542-TIP3-H1-HT + 2057 542 18 0.417 -18.6162303722 -1.5775570205 -16.1513841132 # SOLV-542-TIP3-H2-HT + 2058 543 60 -0.834 -10.3818979140 -0.7952303727 -17.2761925903 # SOLV-543-TIP3-OH2-OT + 2059 543 18 0.417 -9.8850945625 -1.1005030620 -16.4789316764 # SOLV-543-TIP3-H1-HT + 2060 543 18 0.417 -9.6588399898 -0.4024614477 -17.7987967687 # SOLV-543-TIP3-H2-HT + 2061 544 60 -0.834 -21.7219408975 1.2062258574 -14.8626380680 # SOLV-544-TIP3-OH2-OT + 2062 544 18 0.417 -21.0178581762 0.7145484457 -14.3965376976 # SOLV-544-TIP3-H1-HT + 2063 544 18 0.417 -21.5643268408 0.8974020467 -15.7780269229 # SOLV-544-TIP3-H2-HT + 2064 545 60 -0.834 -16.8103163171 2.8385568729 -15.1649363255 # SOLV-545-TIP3-OH2-OT + 2065 545 18 0.417 -15.9503251254 2.4327966719 -14.9211857457 # SOLV-545-TIP3-H1-HT + 2066 545 18 0.417 -17.1732953724 2.1774468852 -15.7944552220 # SOLV-545-TIP3-H2-HT + 2067 546 60 -0.834 -5.8512760602 -0.4972217697 -9.9649636719 # SOLV-546-TIP3-OH2-OT + 2068 546 18 0.417 -6.5024719457 0.2231104695 -10.1155219455 # SOLV-546-TIP3-H1-HT + 2069 546 18 0.417 -5.3443846531 -0.1694409718 -9.2149834221 # SOLV-546-TIP3-H2-HT + 2070 547 60 -0.834 -19.4303079378 -2.0610125399 -11.4079591491 # SOLV-547-TIP3-OH2-OT + 2071 547 18 0.417 -19.7163837098 -1.4458952447 -12.1078381662 # SOLV-547-TIP3-H1-HT + 2072 547 18 0.417 -20.1556486370 -1.9601270172 -10.7512871383 # SOLV-547-TIP3-H2-HT + 2073 548 60 -0.834 -12.4159044365 7.3735759398 -18.1085889339 # SOLV-548-TIP3-OH2-OT + 2074 548 18 0.417 -12.4506630934 7.5512833502 -19.0612252783 # SOLV-548-TIP3-H1-HT + 2075 548 18 0.417 -12.8442671786 8.1838152335 -17.7498526749 # SOLV-548-TIP3-H2-HT + 2076 549 60 -0.834 -16.8580998192 5.6658632093 -11.4412506625 # SOLV-549-TIP3-OH2-OT + 2077 549 18 0.417 -17.3686044018 6.4317360503 -11.0967358776 # SOLV-549-TIP3-H1-HT + 2078 549 18 0.417 -16.1189520952 6.1120202133 -11.9091519138 # SOLV-549-TIP3-H2-HT + 2079 550 60 -0.834 -9.0852393976 -1.3524423043 -14.9700682617 # SOLV-550-TIP3-OH2-OT + 2080 550 18 0.417 -9.3822666978 -1.9888359107 -14.3125989245 # SOLV-550-TIP3-H1-HT + 2081 550 18 0.417 -8.5750017153 -0.7258430202 -14.4078246504 # SOLV-550-TIP3-H2-HT + 2082 551 60 -0.834 -19.8008750260 -0.3103763813 -13.5318021671 # SOLV-551-TIP3-OH2-OT + 2083 551 18 0.417 -19.2106717539 0.2959325539 -13.0301260516 # SOLV-551-TIP3-H1-HT + 2084 551 18 0.417 -19.1534434131 -0.6615468804 -14.1874849849 # SOLV-551-TIP3-H2-HT + 2085 552 60 -0.834 -18.3863307260 7.7408136415 -10.3406236041 # SOLV-552-TIP3-OH2-OT + 2086 552 18 0.417 -18.3803930078 8.7144302166 -10.4672548754 # SOLV-552-TIP3-H1-HT + 2087 552 18 0.417 -19.3253097973 7.6241714069 -10.0819020432 # SOLV-552-TIP3-H2-HT + 2088 553 60 -0.834 -22.2651849368 7.2213866773 -19.4270090752 # SOLV-553-TIP3-OH2-OT + 2089 553 18 0.417 -22.7370484887 7.4801125204 -20.2414677158 # SOLV-553-TIP3-H1-HT + 2090 553 18 0.417 -22.1814293155 8.0625434766 -18.9505408643 # SOLV-553-TIP3-H2-HT + 2091 554 60 -0.834 -8.8619844832 9.0917955820 -12.9038082978 # SOLV-554-TIP3-OH2-OT + 2092 554 18 0.417 -9.8352059041 9.1252162247 -12.7484007128 # SOLV-554-TIP3-H1-HT + 2093 554 18 0.417 -8.6720648505 10.0306228841 -13.1043570423 # SOLV-554-TIP3-H2-HT + 2094 555 60 -0.834 -8.5668997003 -3.0022545494 -11.3211495871 # SOLV-555-TIP3-OH2-OT + 2095 555 18 0.417 -9.2573871975 -2.4553686479 -11.7218915976 # SOLV-555-TIP3-H1-HT + 2096 555 18 0.417 -7.7536815076 -2.6770113365 -11.7582795457 # SOLV-555-TIP3-H2-HT + 2097 556 60 -0.834 -15.9346346969 -4.7883777917 -14.2902001189 # SOLV-556-TIP3-OH2-OT + 2098 556 18 0.417 -16.0818387625 -5.7149925846 -14.0397723571 # SOLV-556-TIP3-H1-HT + 2099 556 18 0.417 -16.6868760368 -4.3633441252 -13.8227601268 # SOLV-556-TIP3-H2-HT + 2100 557 60 -0.834 -10.7918736771 10.7166829926 -16.7045556801 # SOLV-557-TIP3-OH2-OT + 2101 557 18 0.417 -10.3364198991 9.8651768830 -16.9110846212 # SOLV-557-TIP3-H1-HT + 2102 557 18 0.417 -10.0072881662 11.3161424400 -16.6891858732 # SOLV-557-TIP3-H2-HT + 2103 558 60 -0.834 -9.4912251017 8.4503653313 -17.4425366069 # SOLV-558-TIP3-OH2-OT + 2104 558 18 0.417 -9.8385028585 7.7597299228 -18.0195069798 # SOLV-558-TIP3-H1-HT + 2105 558 18 0.417 -9.3381028002 7.9526202503 -16.6094004831 # SOLV-558-TIP3-H2-HT + 2106 559 60 -0.834 -7.7672725298 7.0455216056 -9.3091706034 # SOLV-559-TIP3-OH2-OT + 2107 559 18 0.417 -7.8459383764 6.4704751612 -10.0973947977 # SOLV-559-TIP3-H1-HT + 2108 559 18 0.417 -7.6532613210 7.9308207943 -9.7148726112 # SOLV-559-TIP3-H2-HT + 2109 560 60 -0.834 -13.3098731815 4.0176884285 -19.2770238083 # SOLV-560-TIP3-OH2-OT + 2110 560 18 0.417 -13.9572042016 4.7164593659 -19.5070399943 # SOLV-560-TIP3-H1-HT + 2111 560 18 0.417 -12.6733642428 4.0983015470 -20.0063764088 # SOLV-560-TIP3-H2-HT + 2112 561 60 -0.834 -13.3553631520 2.5801079102 -22.3669822032 # SOLV-561-TIP3-OH2-OT + 2113 561 18 0.417 -12.6091300483 2.8215464588 -21.7873577924 # SOLV-561-TIP3-H1-HT + 2114 561 18 0.417 -12.9097535041 2.3317612479 -23.1814646538 # SOLV-561-TIP3-H2-HT + 2115 562 60 -0.834 -6.1029194711 3.5590078701 -11.2782257608 # SOLV-562-TIP3-OH2-OT + 2116 562 18 0.417 -6.8323085661 4.2208197828 -11.3064285252 # SOLV-562-TIP3-H1-HT + 2117 562 18 0.417 -5.5645596595 3.8711800494 -12.0407347097 # SOLV-562-TIP3-H2-HT + 2118 563 60 -0.834 -9.7414109356 4.2582195284 -18.6755669085 # SOLV-563-TIP3-OH2-OT + 2119 563 18 0.417 -10.4292340005 4.5024331695 -18.0096686122 # SOLV-563-TIP3-H1-HT + 2120 563 18 0.417 -9.1249940910 3.7509381153 -18.1064676556 # SOLV-563-TIP3-H2-HT + 2121 564 60 -0.834 -10.1446740343 2.2545479387 -9.3091831935 # SOLV-564-TIP3-OH2-OT + 2122 564 18 0.417 -10.1263250268 2.9522476026 -8.6133906275 # SOLV-564-TIP3-H1-HT + 2123 564 18 0.417 -10.8096133037 2.6293136798 -9.9227046999 # SOLV-564-TIP3-H2-HT + 2124 565 60 -0.834 -18.2333357910 4.8048730488 -16.5143308952 # SOLV-565-TIP3-OH2-OT + 2125 565 18 0.417 -18.4791960883 4.4136869933 -17.3806747311 # SOLV-565-TIP3-H1-HT + 2126 565 18 0.417 -17.6755186450 4.1011270709 -16.1251339353 # SOLV-565-TIP3-H2-HT + 2127 566 60 -0.834 -16.7895772460 8.3350994410 -13.9057513181 # SOLV-566-TIP3-OH2-OT + 2128 566 18 0.417 -16.7109432377 8.2832581422 -14.8731607171 # SOLV-566-TIP3-H1-HT + 2129 566 18 0.417 -16.0629250558 7.7524598682 -13.6052942935 # SOLV-566-TIP3-H2-HT + 2130 567 60 -0.834 -18.1536689603 3.7461726205 -12.9168181405 # SOLV-567-TIP3-OH2-OT + 2131 567 18 0.417 -17.5802494111 3.5153381051 -13.6834010753 # SOLV-567-TIP3-H1-HT + 2132 567 18 0.417 -17.5929901679 4.3969511555 -12.4345338882 # SOLV-567-TIP3-H2-HT + 2133 568 60 -0.834 -11.4721422212 9.2092541539 -12.2311290156 # SOLV-568-TIP3-OH2-OT + 2134 568 18 0.417 -11.6633475288 9.9037461684 -11.5733323768 # SOLV-568-TIP3-H1-HT + 2135 568 18 0.417 -11.8949371909 8.4179589433 -11.8407948936 # SOLV-568-TIP3-H2-HT + 2136 569 60 -0.834 -16.7461134808 8.0774565842 -8.1688393455 # SOLV-569-TIP3-OH2-OT + 2137 569 18 0.417 -17.3580014185 8.7342268272 -7.7638508023 # SOLV-569-TIP3-H1-HT + 2138 569 18 0.417 -17.2845672679 7.8117868951 -8.9443593206 # SOLV-569-TIP3-H2-HT + 2139 570 60 -0.834 -11.0667846824 3.5180980088 -20.9581723454 # SOLV-570-TIP3-OH2-OT + 2140 570 18 0.417 -10.5522387070 3.8708848486 -20.1937891513 # SOLV-570-TIP3-H1-HT + 2141 570 18 0.417 -10.5741056189 3.9250028825 -21.7085503124 # SOLV-570-TIP3-H2-HT + 2142 571 60 -0.834 -19.9963033451 3.9060529783 -8.7054296937 # SOLV-571-TIP3-OH2-OT + 2143 571 18 0.417 -19.9164266462 4.7360429643 -8.1909633270 # SOLV-571-TIP3-H1-HT + 2144 571 18 0.417 -20.9074850343 3.9970247742 -9.0379336959 # SOLV-571-TIP3-H2-HT + 2145 572 60 -0.834 -13.2680080988 9.8748261883 -17.3488464957 # SOLV-572-TIP3-OH2-OT + 2146 572 18 0.417 -12.3740914221 10.1766070935 -17.0947491822 # SOLV-572-TIP3-H1-HT + 2147 572 18 0.417 -13.6294265970 10.6612888986 -17.7781260357 # SOLV-572-TIP3-H2-HT + 2148 573 60 -0.834 -18.6705661313 9.8497274573 -7.4769797388 # SOLV-573-TIP3-OH2-OT + 2149 573 18 0.417 -18.7929911729 10.1661213980 -8.3917089994 # SOLV-573-TIP3-H1-HT + 2150 573 18 0.417 -19.5964762680 9.6308169766 -7.2086247757 # SOLV-573-TIP3-H2-HT + 2151 574 60 -0.834 -7.2189445432 -4.9566794378 -21.0058206564 # SOLV-574-TIP3-OH2-OT + 2152 574 18 0.417 -8.1263903010 -4.6949799208 -20.7517489972 # SOLV-574-TIP3-H1-HT + 2153 574 18 0.417 -6.8670321106 -4.1222393807 -21.3743660404 # SOLV-574-TIP3-H2-HT + 2154 575 60 -0.834 -19.0436314601 3.8674345915 -19.0253796296 # SOLV-575-TIP3-OH2-OT + 2155 575 18 0.417 -19.5290383773 4.5802456113 -19.5052645647 # SOLV-575-TIP3-H1-HT + 2156 575 18 0.417 -19.6632837214 3.1380529783 -19.1001598658 # SOLV-575-TIP3-H2-HT + 2157 576 60 -0.834 -6.0494355876 9.6437830668 -22.6241774707 # SOLV-576-TIP3-OH2-OT + 2158 576 18 0.417 -5.7665790473 10.5685476014 -22.4712591558 # SOLV-576-TIP3-H1-HT + 2159 576 18 0.417 -5.2062057433 9.1622835359 -22.5277383368 # SOLV-576-TIP3-H2-HT + 2160 577 60 -0.834 -23.0343716359 6.1918883017 -10.0485028317 # SOLV-577-TIP3-OH2-OT + 2161 577 18 0.417 -23.4964082466 6.0999699894 -10.8900605909 # SOLV-577-TIP3-H1-HT + 2162 577 18 0.417 -23.0363416105 5.2744834269 -9.7105802087 # SOLV-577-TIP3-H2-HT + 2163 578 60 -0.834 -23.2954104093 8.9176053465 -13.2528140648 # SOLV-578-TIP3-OH2-OT + 2164 578 18 0.417 -22.3637633624 8.7257544070 -13.4187229037 # SOLV-578-TIP3-H1-HT + 2165 578 18 0.417 -23.2257218137 9.5157996129 -12.4902486462 # SOLV-578-TIP3-H2-HT + 2166 579 60 -0.834 -5.1980305635 10.2015318935 -7.3792262901 # SOLV-579-TIP3-OH2-OT + 2167 579 18 0.417 -5.1942724521 9.2278830808 -7.4022495265 # SOLV-579-TIP3-H1-HT + 2168 579 18 0.417 -6.1269718659 10.3615955504 -7.0901044258 # SOLV-579-TIP3-H2-HT + 2169 580 60 -0.834 -14.3490320292 9.2355717297 -8.7762040619 # SOLV-580-TIP3-OH2-OT + 2170 580 18 0.417 -14.3783720297 10.0906123469 -8.2926915923 # SOLV-580-TIP3-H1-HT + 2171 580 18 0.417 -15.2189516733 8.8547812196 -8.5201107665 # SOLV-580-TIP3-H2-HT + 2172 581 60 -0.834 -13.5055511614 12.8419720314 -18.8715636163 # SOLV-581-TIP3-OH2-OT + 2173 581 18 0.417 -13.7385949513 12.9828885057 -19.8059548808 # SOLV-581-TIP3-H1-HT + 2174 581 18 0.417 -13.7678693363 13.6897047414 -18.4643822014 # SOLV-581-TIP3-H2-HT + 2175 582 60 -0.834 -20.0979182387 11.7405194732 -16.9362230606 # SOLV-582-TIP3-OH2-OT + 2176 582 18 0.417 -19.9429060733 11.4237782769 -16.0204236935 # SOLV-582-TIP3-H1-HT + 2177 582 18 0.417 -20.6951869076 11.0391603703 -17.2718637109 # SOLV-582-TIP3-H2-HT + 2178 583 60 -0.834 -10.9141954141 12.3649973963 -21.9398611388 # SOLV-583-TIP3-OH2-OT + 2179 583 18 0.417 -10.3191318868 11.7700847693 -22.4455946956 # SOLV-583-TIP3-H1-HT + 2180 583 18 0.417 -10.6714029927 12.1466676013 -21.0201169384 # SOLV-583-TIP3-H2-HT + 2181 584 60 -0.834 -10.8679864107 12.2133663111 -19.1797353088 # SOLV-584-TIP3-OH2-OT + 2182 584 18 0.417 -11.8200526481 12.3431994368 -18.9775791877 # SOLV-584-TIP3-H1-HT + 2183 584 18 0.417 -10.5937099712 11.6712651902 -18.4217866058 # SOLV-584-TIP3-H2-HT + 2184 585 60 -0.834 -7.7476490798 1.4441455719 -7.7937284534 # SOLV-585-TIP3-OH2-OT + 2185 585 18 0.417 -8.6717251799 1.6071002120 -8.0101621582 # SOLV-585-TIP3-H1-HT + 2186 585 18 0.417 -7.7277265463 0.4759833279 -7.6978766866 # SOLV-585-TIP3-H2-HT + 2187 586 60 -0.834 -20.9566074832 7.7980144323 -9.3484085156 # SOLV-586-TIP3-OH2-OT + 2188 586 18 0.417 -20.7550291321 7.3787273800 -8.4926335051 # SOLV-586-TIP3-H1-HT + 2189 586 18 0.417 -21.7575794730 7.2928012591 -9.6197389913 # SOLV-586-TIP3-H2-HT + 2190 587 60 -0.834 -18.3113953806 -3.9755380695 -13.0726745128 # SOLV-587-TIP3-OH2-OT + 2191 587 18 0.417 -19.1323503158 -4.0265422440 -13.6095791103 # SOLV-587-TIP3-H1-HT + 2192 587 18 0.417 -18.5720779342 -3.2758307553 -12.4404680187 # SOLV-587-TIP3-H2-HT + 2193 588 60 -0.834 -10.4711334245 -0.4521856345 -9.0515192932 # SOLV-588-TIP3-OH2-OT + 2194 588 18 0.417 -11.1233116405 -0.4719350615 -8.3251052116 # SOLV-588-TIP3-H1-HT + 2195 588 18 0.417 -10.4229283026 0.5074414254 -9.2530949566 # SOLV-588-TIP3-H2-HT + 2196 589 60 -0.834 -9.5464789274 4.2947978390 -23.1109744422 # SOLV-589-TIP3-OH2-OT + 2197 589 18 0.417 -9.5105432282 3.6921036346 -23.8757711901 # SOLV-589-TIP3-H1-HT + 2198 589 18 0.417 -8.6332855236 4.6385298025 -23.1048110491 # SOLV-589-TIP3-H2-HT + 2199 590 60 -0.834 -13.7040265333 -1.5607240585 -22.4822234779 # SOLV-590-TIP3-OH2-OT + 2200 590 18 0.417 -14.3149311426 -1.7416452167 -21.7479408487 # SOLV-590-TIP3-H1-HT + 2201 590 18 0.417 -14.2265328236 -1.8737014677 -23.2343944373 # SOLV-590-TIP3-H2-HT + 2202 591 60 -0.834 -18.1675523731 1.1744351860 -11.9187983919 # SOLV-591-TIP3-OH2-OT + 2203 591 18 0.417 -18.8413865896 1.2074431779 -11.2082548565 # SOLV-591-TIP3-H1-HT + 2204 591 18 0.417 -18.1470262028 2.1104770520 -12.2117474107 # SOLV-591-TIP3-H2-HT + 2205 592 60 -0.834 -18.1345045308 1.2435888919 -16.9708391679 # SOLV-592-TIP3-OH2-OT + 2206 592 18 0.417 -19.1057349520 1.1347071105 -17.0943459497 # SOLV-592-TIP3-H1-HT + 2207 592 18 0.417 -17.8378845162 0.9500527521 -17.8599332559 # SOLV-592-TIP3-H2-HT + 2208 593 60 -0.834 -12.7520919198 1.5390946259 -18.1804419404 # SOLV-593-TIP3-OH2-OT + 2209 593 18 0.417 -12.9816016789 2.4202230990 -18.5502940265 # SOLV-593-TIP3-H1-HT + 2210 593 18 0.417 -12.0515171748 1.2450082514 -18.7960994639 # SOLV-593-TIP3-H2-HT + 2211 594 60 -0.834 -13.7091538314 1.6248838098 -7.2217488908 # SOLV-594-TIP3-OH2-OT + 2212 594 18 0.417 -13.5409985118 0.8043102433 -6.7338429614 # SOLV-594-TIP3-H1-HT + 2213 594 18 0.417 -12.9014117538 2.1298624374 -7.0812899766 # SOLV-594-TIP3-H2-HT + 2214 595 60 -0.834 -11.7604379563 1.0055985126 -15.6124276424 # SOLV-595-TIP3-OH2-OT + 2215 595 18 0.417 -12.2159263757 1.4939675124 -16.3283972360 # SOLV-595-TIP3-H1-HT + 2216 595 18 0.417 -11.3772261286 0.2845872597 -16.1534591529 # SOLV-595-TIP3-H2-HT + 2217 596 60 -0.834 -20.3749186260 1.2823983865 -10.2736795394 # SOLV-596-TIP3-OH2-OT + 2218 596 18 0.417 -20.2142781985 1.6999888809 -9.4130534987 # SOLV-596-TIP3-H1-HT + 2219 596 18 0.417 -20.8124698239 0.4501229519 -10.0271996504 # SOLV-596-TIP3-H2-HT + 2220 597 60 -0.834 -16.7003667908 -1.7002526765 -23.4831009608 # SOLV-597-TIP3-OH2-OT + 2221 597 18 0.417 -17.2583717160 -1.6544183103 -22.6870886512 # SOLV-597-TIP3-H1-HT + 2222 597 18 0.417 -17.3227450375 -1.3976573605 -24.1725205632 # SOLV-597-TIP3-H2-HT + 2223 598 60 -0.834 -23.1130750075 -1.2620607494 -16.5981556052 # SOLV-598-TIP3-OH2-OT + 2224 598 18 0.417 -22.8951832562 -1.3649588833 -15.6441619876 # SOLV-598-TIP3-H1-HT + 2225 598 18 0.417 -22.7290005544 -2.0686316271 -16.9551075351 # SOLV-598-TIP3-H2-HT + 2226 599 60 -0.834 -22.1974813926 -0.5843733865 -20.2816754817 # SOLV-599-TIP3-OH2-OT + 2227 599 18 0.417 -21.4883555687 -0.4288301386 -20.9239710773 # SOLV-599-TIP3-H1-HT + 2228 599 18 0.417 -22.9836788285 -0.5896369885 -20.8504250001 # SOLV-599-TIP3-H2-HT + 2229 600 60 -0.834 -12.4236872009 2.6025810178 -11.0510031874 # SOLV-600-TIP3-OH2-OT + 2230 600 18 0.417 -12.0407234796 2.0105291489 -11.7406876930 # SOLV-600-TIP3-H1-HT + 2231 600 18 0.417 -13.0532967626 1.9832885928 -10.6295939015 # SOLV-600-TIP3-H2-HT + 2232 601 60 -0.834 -15.2859014786 -1.3842434144 -16.0988061778 # SOLV-601-TIP3-OH2-OT + 2233 601 18 0.417 -16.1747254470 -1.3543345058 -15.6924720514 # SOLV-601-TIP3-H1-HT + 2234 601 18 0.417 -14.7603503877 -1.8188115756 -15.3950750826 # SOLV-601-TIP3-H2-HT + 2235 602 60 -0.834 -20.6782001977 0.4719387308 -17.4067846212 # SOLV-602-TIP3-OH2-OT + 2236 602 18 0.417 -21.5252666467 0.7556074326 -17.8149430756 # SOLV-602-TIP3-H1-HT + 2237 602 18 0.417 -20.6189347346 -0.4612637519 -17.6781443571 # SOLV-602-TIP3-H2-HT + 2238 603 60 -0.834 -17.4867457913 0.2833713082 -19.4143936614 # SOLV-603-TIP3-OH2-OT + 2239 603 18 0.417 -16.5133319519 0.3357033662 -19.3301704368 # SOLV-603-TIP3-H1-HT + 2240 603 18 0.417 -17.6746920348 0.8026301816 -20.2303264927 # SOLV-603-TIP3-H2-HT + 2241 604 60 -0.834 -11.3573596065 -1.9183366807 -12.7299067062 # SOLV-604-TIP3-OH2-OT + 2242 604 18 0.417 -12.0547373821 -1.9751887017 -12.0597982112 # SOLV-604-TIP3-H1-HT + 2243 604 18 0.417 -11.8022084822 -2.3227109795 -13.4920536681 # SOLV-604-TIP3-H2-HT + 2244 605 60 -0.834 -18.2292928463 1.4032001625 -21.7656753885 # SOLV-605-TIP3-OH2-OT + 2245 605 18 0.417 -18.9496252242 1.4200731377 -22.4070182192 # SOLV-605-TIP3-H1-HT + 2246 605 18 0.417 -17.4964509176 1.8334981036 -22.2517206014 # SOLV-605-TIP3-H2-HT + 2247 606 60 -0.834 -7.9567421112 13.5645461358 -6.4191597236 # SOLV-606-TIP3-OH2-OT + 2248 606 18 0.417 -7.6938893636 14.0130153464 -7.2418452513 # SOLV-606-TIP3-H1-HT + 2249 606 18 0.417 -7.1680701854 13.7587228312 -5.8587747932 # SOLV-606-TIP3-H2-HT + 2250 607 60 -0.834 -20.2688803507 6.1315765813 -7.0080154649 # SOLV-607-TIP3-OH2-OT + 2251 607 18 0.417 -19.6058646139 6.2733003479 -6.3072921253 # SOLV-607-TIP3-H1-HT + 2252 607 18 0.417 -21.0989055333 6.2703327313 -6.5165890672 # SOLV-607-TIP3-H2-HT + 2253 608 60 -0.834 -14.4911499906 1.6384048502 -14.1557881235 # SOLV-608-TIP3-OH2-OT + 2254 608 18 0.417 -13.8217039973 1.0626466034 -14.5487800391 # SOLV-608-TIP3-H1-HT + 2255 608 18 0.417 -14.8491127778 1.0699109803 -13.4374599983 # SOLV-608-TIP3-H2-HT + 2256 609 60 -0.834 -19.6587947750 -2.3022155157 -17.5127230233 # SOLV-609-TIP3-OH2-OT + 2257 609 18 0.417 -20.1862586542 -3.1021717470 -17.2938791871 # SOLV-609-TIP3-H1-HT + 2258 609 18 0.417 -19.1110100780 -2.6320142986 -18.2342412359 # SOLV-609-TIP3-H2-HT + 2259 610 60 -0.834 -15.5929726277 0.2497838605 -12.0181619178 # SOLV-610-TIP3-OH2-OT + 2260 610 18 0.417 -16.4918410634 0.6221859269 -11.8972451297 # SOLV-610-TIP3-H1-HT + 2261 610 18 0.417 -15.1209283864 0.5598649908 -11.2163827441 # SOLV-610-TIP3-H2-HT + 2262 611 60 -0.834 -15.1053376213 6.0430205993 -19.9746575678 # SOLV-611-TIP3-OH2-OT + 2263 611 18 0.417 -15.8345232238 5.5471241795 -20.3987544216 # SOLV-611-TIP3-H1-HT + 2264 611 18 0.417 -15.5227638960 6.2574310454 -19.1007243398 # SOLV-611-TIP3-H2-HT + 2265 612 60 -0.834 -8.0428529682 5.4567728536 -11.5841292095 # SOLV-612-TIP3-OH2-OT + 2266 612 18 0.417 -7.5097286216 6.0530039298 -12.1479466882 # SOLV-612-TIP3-H1-HT + 2267 612 18 0.417 -8.8371562416 5.2961153394 -12.1399476741 # SOLV-612-TIP3-H2-HT + 2268 613 60 -0.834 -11.0028230167 -1.2973625621 -21.6446138361 # SOLV-613-TIP3-OH2-OT + 2269 613 18 0.417 -11.8972591835 -1.3363359448 -22.0432565796 # SOLV-613-TIP3-H1-HT + 2270 613 18 0.417 -10.9847940693 -0.4084901616 -21.2411184762 # SOLV-613-TIP3-H2-HT + 2271 614 60 -0.834 -13.7512345358 6.3699366910 -8.8773062783 # SOLV-614-TIP3-OH2-OT + 2272 614 18 0.417 -13.4086688614 6.1197703972 -8.0108964976 # SOLV-614-TIP3-H1-HT + 2273 614 18 0.417 -13.9691935046 7.3111775513 -8.7594254356 # SOLV-614-TIP3-H2-HT + 2274 615 60 -0.834 -10.7088551491 0.9213589938 -20.0164453113 # SOLV-615-TIP3-OH2-OT + 2275 615 18 0.417 -9.8037179264 0.8139881283 -19.6644128601 # SOLV-615-TIP3-H1-HT + 2276 615 18 0.417 -10.6960547428 1.8286647649 -20.3789821971 # SOLV-615-TIP3-H2-HT + 2277 616 60 -0.834 -19.8319478461 5.5126024397 -14.3903409204 # SOLV-616-TIP3-OH2-OT + 2278 616 18 0.417 -19.2868748445 5.4030361621 -15.1986293009 # SOLV-616-TIP3-H1-HT + 2279 616 18 0.417 -19.4238903095 4.8545997733 -13.8059259295 # SOLV-616-TIP3-H2-HT + 2280 617 60 -0.834 -13.0617677889 7.5864840700 -20.8850593203 # SOLV-617-TIP3-OH2-OT + 2281 617 18 0.417 -13.4319187862 8.4885078532 -20.7162964412 # SOLV-617-TIP3-H1-HT + 2282 617 18 0.417 -13.8055835565 7.0192361190 -20.5903858797 # SOLV-617-TIP3-H2-HT + 2283 618 60 -0.834 -22.8803782062 3.6679296300 -8.8989513687 # SOLV-618-TIP3-OH2-OT + 2284 618 18 0.417 -22.7619494357 3.4650047163 -7.9514188431 # SOLV-618-TIP3-H1-HT + 2285 618 18 0.417 -23.5396351433 3.0070306217 -9.1720337172 # SOLV-618-TIP3-H2-HT + 2286 619 60 -0.834 -15.8484021930 3.6119353220 -6.8699447079 # SOLV-619-TIP3-OH2-OT + 2287 619 18 0.417 -16.5180233294 3.1790388376 -7.4252777640 # SOLV-619-TIP3-H1-HT + 2288 619 18 0.417 -15.0752462307 3.0468272893 -7.0357246171 # SOLV-619-TIP3-H2-HT + 2289 620 60 -0.834 -11.5795639886 8.8269918047 -8.8343308529 # SOLV-620-TIP3-OH2-OT + 2290 620 18 0.417 -12.5296711826 9.0086163564 -8.9616963998 # SOLV-620-TIP3-H1-HT + 2291 620 18 0.417 -11.4592714908 9.1586230493 -7.9180189822 # SOLV-620-TIP3-H2-HT + 2292 621 60 -0.834 -6.0210092848 1.3638933579 -20.4353617893 # SOLV-621-TIP3-OH2-OT + 2293 621 18 0.417 -6.5569087595 1.2162594995 -21.2480953053 # SOLV-621-TIP3-H1-HT + 2294 621 18 0.417 -5.7746129725 2.3002242314 -20.6161690503 # SOLV-621-TIP3-H2-HT + 2295 622 60 -0.834 -5.5235590907 7.0638409358 -7.6937293695 # SOLV-622-TIP3-OH2-OT + 2296 622 18 0.417 -6.4665487056 7.0791956003 -7.9519957168 # SOLV-622-TIP3-H1-HT + 2297 622 18 0.417 -5.1026208751 6.9096978607 -8.5589163442 # SOLV-622-TIP3-H2-HT + 2298 623 60 -0.834 -7.2790281582 9.8361977306 -20.0305821930 # SOLV-623-TIP3-OH2-OT + 2299 623 18 0.417 -7.8931977550 9.1551505036 -19.7211459026 # SOLV-623-TIP3-H1-HT + 2300 623 18 0.417 -7.0901768237 9.5618063392 -20.9445378694 # SOLV-623-TIP3-H2-HT + 2301 624 60 -0.834 -10.1740382085 4.7662433362 -13.2880953925 # SOLV-624-TIP3-OH2-OT + 2302 624 18 0.417 -11.1386637669 4.6521312210 -13.3875047749 # SOLV-624-TIP3-H1-HT + 2303 624 18 0.417 -9.8491069827 3.9695536305 -13.7529914594 # SOLV-624-TIP3-H2-HT + 2304 625 60 -0.834 -17.5008908285 9.0386791577 -16.8288620475 # SOLV-625-TIP3-OH2-OT + 2305 625 18 0.417 -17.2735999585 9.9274554690 -17.1630762857 # SOLV-625-TIP3-H1-HT + 2306 625 18 0.417 -18.4647466115 9.0638794277 -16.8637356267 # SOLV-625-TIP3-H2-HT + 2307 626 60 -0.834 -21.8962258942 3.6856130298 -21.9835458601 # SOLV-626-TIP3-OH2-OT + 2308 626 18 0.417 -21.2880576541 4.2258510890 -21.4359660021 # SOLV-626-TIP3-H1-HT + 2309 626 18 0.417 -22.5948273209 4.3339033922 -22.1365237968 # SOLV-626-TIP3-H2-HT + 2310 627 60 -0.834 -16.5487734375 6.6374219991 -17.7514763892 # SOLV-627-TIP3-OH2-OT + 2311 627 18 0.417 -16.7665046993 7.5198983153 -17.3851957609 # SOLV-627-TIP3-H1-HT + 2312 627 18 0.417 -17.1325096886 6.0648974144 -17.2174569798 # SOLV-627-TIP3-H2-HT + 2313 628 60 -0.834 -15.6139407435 10.8192479628 -11.0236777560 # SOLV-628-TIP3-OH2-OT + 2314 628 18 0.417 -15.0038744316 11.5567814157 -11.2421766851 # SOLV-628-TIP3-H1-HT + 2315 628 18 0.417 -15.0420180481 10.2593029310 -10.4727023973 # SOLV-628-TIP3-H2-HT + 2316 629 60 -0.834 -17.5308422086 11.7599345142 -17.8971936873 # SOLV-629-TIP3-OH2-OT + 2317 629 18 0.417 -18.4735493600 11.8482116430 -17.6356426075 # SOLV-629-TIP3-H1-HT + 2318 629 18 0.417 -17.1572945355 12.5879474736 -17.5221237180 # SOLV-629-TIP3-H2-HT + 2319 630 60 -0.834 -12.5217323857 6.7950795121 -11.2823720238 # SOLV-630-TIP3-OH2-OT + 2320 630 18 0.417 -12.9146537962 6.5989514078 -10.4019194509 # SOLV-630-TIP3-H1-HT + 2321 630 18 0.417 -11.7859804548 6.1705049859 -11.2982887390 # SOLV-630-TIP3-H2-HT + 2322 631 60 -0.834 -9.6487540578 7.8822716536 -22.3927197711 # SOLV-631-TIP3-OH2-OT + 2323 631 18 0.417 -9.4473111495 7.4532787441 -21.5333825496 # SOLV-631-TIP3-H1-HT + 2324 631 18 0.417 -10.5845529780 7.6411648352 -22.5298299803 # SOLV-631-TIP3-H2-HT + 2325 632 60 -0.834 -9.5034418642 11.1850037999 -9.0744805189 # SOLV-632-TIP3-OH2-OT + 2326 632 18 0.417 -10.3509649440 10.8415809136 -9.4170879459 # SOLV-632-TIP3-H1-HT + 2327 632 18 0.417 -9.3841597365 11.9773190216 -9.6414662508 # SOLV-632-TIP3-H2-HT + 2328 633 60 -0.834 -5.2822701295 12.2605056803 -22.0715907187 # SOLV-633-TIP3-OH2-OT + 2329 633 18 0.417 -4.6821878288 13.0177169586 -21.9222553682 # SOLV-633-TIP3-H1-HT + 2330 633 18 0.417 -6.1348383929 12.6825707525 -21.8297417119 # SOLV-633-TIP3-H2-HT + 2331 634 60 -0.834 -21.2413785438 -1.6058096596 -9.3386037558 # SOLV-634-TIP3-OH2-OT + 2332 634 18 0.417 -21.8694548744 -1.1785298337 -8.7185671068 # SOLV-634-TIP3-H1-HT + 2333 634 18 0.417 -21.1586170122 -2.4738708866 -8.8986050727 # SOLV-634-TIP3-H2-HT + 2334 635 60 -0.834 -8.8272325498 6.5206763612 -20.0341549573 # SOLV-635-TIP3-OH2-OT + 2335 635 18 0.417 -9.2114134115 5.7603205403 -19.5562572748 # SOLV-635-TIP3-H1-HT + 2336 635 18 0.417 -7.8755535267 6.3513209125 -19.8882294159 # SOLV-635-TIP3-H2-HT + 2337 636 60 -0.834 -21.7591328364 10.3249487672 -11.2145964042 # SOLV-636-TIP3-OH2-OT + 2338 636 18 0.417 -21.4025569469 9.5549020064 -10.7398498074 # SOLV-636-TIP3-H1-HT + 2339 636 18 0.417 -21.7029132682 11.0156746631 -10.5409238097 # SOLV-636-TIP3-H2-HT + 2340 637 60 -0.834 -15.2726347492 8.7558643401 -23.1284871951 # SOLV-637-TIP3-OH2-OT + 2341 637 18 0.417 -15.1855617852 7.9027639941 -23.4356553976 # SOLV-637-TIP3-H1-HT + 2342 637 18 0.417 -15.8376528957 8.6008400736 -22.3504641983 # SOLV-637-TIP3-H2-HT + 2343 638 60 -0.834 -17.1363588178 8.4530514785 -21.0638467484 # SOLV-638-TIP3-OH2-OT + 2344 638 18 0.417 -16.7517693449 7.9945509637 -20.3167225783 # SOLV-638-TIP3-H1-HT + 2345 638 18 0.417 -17.0199918082 9.4039164365 -20.7953359175 # SOLV-638-TIP3-H2-HT + 2346 639 60 -0.834 -20.5094759048 5.5656083477 -20.5740567698 # SOLV-639-TIP3-OH2-OT + 2347 639 18 0.417 -21.1416824943 6.0991638634 -20.0389502122 # SOLV-639-TIP3-H1-HT + 2348 639 18 0.417 -20.3329600017 6.2133535761 -21.2766982140 # SOLV-639-TIP3-H2-HT + 2349 640 60 -0.834 -12.7231733824 -1.9462014604 -9.8212699673 # SOLV-640-TIP3-OH2-OT + 2350 640 18 0.417 -11.7653737888 -1.7656492156 -9.8005343617 # SOLV-640-TIP3-H1-HT + 2351 640 18 0.417 -12.7734567474 -2.9211989076 -9.8307303779 # SOLV-640-TIP3-H2-HT + 2352 641 60 -0.834 -11.7378139938 -2.4166572938 -19.1192437363 # SOLV-641-TIP3-OH2-OT + 2353 641 18 0.417 -11.5647532197 -1.9824682479 -19.9785675230 # SOLV-641-TIP3-H1-HT + 2354 641 18 0.417 -11.2971590492 -1.7979631954 -18.4954219549 # SOLV-641-TIP3-H2-HT + 2355 642 60 -0.834 -14.0501984581 10.1009909525 -20.4234084967 # SOLV-642-TIP3-OH2-OT + 2356 642 18 0.417 -14.9805165259 10.4198925379 -20.3870188840 # SOLV-642-TIP3-H1-HT + 2357 642 18 0.417 -13.5808672421 10.9236930184 -20.5869656120 # SOLV-642-TIP3-H2-HT + 2358 643 60 -0.834 -14.8820256095 -0.1692249792 -18.5630373785 # SOLV-643-TIP3-OH2-OT + 2359 643 18 0.417 -14.1251981680 0.4401379662 -18.4166774919 # SOLV-643-TIP3-H1-HT + 2360 643 18 0.417 -15.0326141753 -0.4914935282 -17.6461971191 # SOLV-643-TIP3-H2-HT + 2361 644 60 -0.834 -13.9603205217 0.6134225673 -9.8353750944 # SOLV-644-TIP3-OH2-OT + 2362 644 18 0.417 -14.0418378312 0.8674281010 -8.8942330825 # SOLV-644-TIP3-H1-HT + 2363 644 18 0.417 -13.6380544146 -0.3118915465 -9.7828325091 # SOLV-644-TIP3-H2-HT + 2364 645 60 -0.834 -14.0497855682 -3.4172622251 -17.9797384433 # SOLV-645-TIP3-OH2-OT + 2365 645 18 0.417 -14.1801488731 -2.7709902931 -17.2606526707 # SOLV-645-TIP3-H1-HT + 2366 645 18 0.417 -13.1867274165 -3.1097056582 -18.3449217059 # SOLV-645-TIP3-H2-HT + 2367 646 60 -0.834 -16.6257066849 11.0987824445 -20.3924877831 # SOLV-646-TIP3-OH2-OT + 2368 646 18 0.417 -16.7096209862 11.9390452205 -20.8932769961 # SOLV-646-TIP3-H1-HT + 2369 646 18 0.417 -16.9483785733 11.3653751224 -19.5091780309 # SOLV-646-TIP3-H2-HT + 2370 647 60 -0.834 -18.0972726044 -1.9404891124 -20.9610648561 # SOLV-647-TIP3-OH2-OT + 2371 647 18 0.417 -18.1738238840 -1.1321803057 -20.4154623465 # SOLV-647-TIP3-H1-HT + 2372 647 18 0.417 -17.1877469158 -2.2059385095 -20.7158875797 # SOLV-647-TIP3-H2-HT + 2373 648 60 -0.834 -8.0719896899 -1.3644868101 -8.2610607045 # SOLV-648-TIP3-OH2-OT + 2374 648 18 0.417 -8.9662632814 -1.1531498901 -8.6069838371 # SOLV-648-TIP3-H1-HT + 2375 648 18 0.417 -7.5801839562 -1.5089325137 -9.0839143996 # SOLV-648-TIP3-H2-HT + 2376 649 60 -0.834 -9.3950901038 2.3384153301 -14.6087879318 # SOLV-649-TIP3-OH2-OT + 2377 649 18 0.417 -10.2511295404 1.9243713561 -14.8213736982 # SOLV-649-TIP3-H1-HT + 2378 649 18 0.417 -8.9673835830 1.6437308061 -14.0650474224 # SOLV-649-TIP3-H2-HT + 2379 650 60 -0.834 -19.6444200114 8.1819546162 -22.3620261257 # SOLV-650-TIP3-OH2-OT + 2380 650 18 0.417 -18.7975999888 8.3350122317 -21.9268630814 # SOLV-650-TIP3-H1-HT + 2381 650 18 0.417 -19.5348506016 7.3024780191 -22.7892403775 # SOLV-650-TIP3-H2-HT + 2382 651 60 -0.834 -21.5735401799 1.0985270246 -22.7601737747 # SOLV-651-TIP3-OH2-OT + 2383 651 18 0.417 -21.5329820403 2.0448082040 -22.4739183390 # SOLV-651-TIP3-H1-HT + 2384 651 18 0.417 -22.4954899073 0.9096098972 -22.5715370786 # SOLV-651-TIP3-H2-HT + 2385 652 60 -0.834 -8.1540103739 11.8122392932 -12.9563527299 # SOLV-652-TIP3-OH2-OT + 2386 652 18 0.417 -8.2720702025 12.5033418268 -13.6457294349 # SOLV-652-TIP3-H1-HT + 2387 652 18 0.417 -7.1787726600 11.8333711711 -12.8357169860 # SOLV-652-TIP3-H2-HT + 2388 653 60 -0.834 -20.7772535815 -4.1931652511 -14.2391051402 # SOLV-653-TIP3-OH2-OT + 2389 653 18 0.417 -20.8866671893 -4.3399270914 -15.1999554027 # SOLV-653-TIP3-H1-HT + 2390 653 18 0.417 -21.1305473885 -5.0392713681 -13.8775977755 # SOLV-653-TIP3-H2-HT + 2391 654 60 -0.834 -21.8132595568 9.8616208588 -18.1284764191 # SOLV-654-TIP3-OH2-OT + 2392 654 18 0.417 -22.5264905957 10.2489095677 -17.5964623176 # SOLV-654-TIP3-H1-HT + 2393 654 18 0.417 -21.7864497792 10.4349013418 -18.9237235705 # SOLV-654-TIP3-H2-HT + 2394 655 60 -0.834 -22.1840406780 12.7567698052 -6.4030919697 # SOLV-655-TIP3-OH2-OT + 2395 655 18 0.417 -21.4920962817 12.5956614314 -5.7250837548 # SOLV-655-TIP3-H1-HT + 2396 655 18 0.417 -22.9026111495 12.2297645652 -6.0332657718 # SOLV-655-TIP3-H2-HT + 2397 656 60 -0.834 -18.1841551560 10.9366332428 -5.0208838934 # SOLV-656-TIP3-OH2-OT + 2398 656 18 0.417 -17.2869880078 10.6392926790 -4.8249964889 # SOLV-656-TIP3-H1-HT + 2399 656 18 0.417 -18.3173790812 10.5537410399 -5.9135816974 # SOLV-656-TIP3-H2-HT + 2400 657 60 -0.834 -13.2315162821 10.7661336235 -23.5990207605 # SOLV-657-TIP3-OH2-OT + 2401 657 18 0.417 -13.9461435284 10.1097710007 -23.4815741272 # SOLV-657-TIP3-H1-HT + 2402 657 18 0.417 -12.4513903836 10.2188912206 -23.4667399209 # SOLV-657-TIP3-H2-HT + 2403 658 60 -0.834 -11.5223942139 9.6146096238 -6.2353733145 # SOLV-658-TIP3-OH2-OT + 2404 658 18 0.417 -11.7702280636 8.7869254193 -5.7621823384 # SOLV-658-TIP3-H1-HT + 2405 658 18 0.417 -10.7687904168 9.9270378455 -5.6929456425 # SOLV-658-TIP3-H2-HT + 2406 659 60 -0.834 -9.3252610671 10.4532014497 -23.1250440875 # SOLV-659-TIP3-OH2-OT + 2407 659 18 0.417 -9.5143371041 9.5372694699 -22.8325506636 # SOLV-659-TIP3-H1-HT + 2408 659 18 0.417 -8.3796980655 10.3884913390 -23.2998902813 # SOLV-659-TIP3-H2-HT + 2409 660 60 -0.834 -22.8409351296 6.0256756291 -5.7604582657 # SOLV-660-TIP3-OH2-OT + 2410 660 18 0.417 -22.7116731527 5.0978485585 -6.0297496802 # SOLV-660-TIP3-H1-HT + 2411 660 18 0.417 -23.7734680767 6.1714500715 -5.9852256065 # SOLV-660-TIP3-H2-HT + 2412 661 60 -0.834 -18.6941128658 5.6634174392 -23.0734031541 # SOLV-661-TIP3-OH2-OT + 2413 661 18 0.417 -18.2906790958 5.1219849533 -22.3543490598 # SOLV-661-TIP3-H1-HT + 2414 661 18 0.417 -18.2155231881 6.4729565209 -22.7676736606 # SOLV-661-TIP3-H2-HT + 2415 662 60 -0.834 -16.0795812369 6.3535587688 -6.1521416246 # SOLV-662-TIP3-OH2-OT + 2416 662 18 0.417 -16.2163585115 6.8207463445 -7.0054936688 # SOLV-662-TIP3-H1-HT + 2417 662 18 0.417 -15.8658885013 5.4425662040 -6.4486085501 # SOLV-662-TIP3-H2-HT + 2418 663 60 -0.834 -12.1943169839 7.4273406487 -23.4951510485 # SOLV-663-TIP3-OH2-OT + 2419 663 18 0.417 -12.6608952826 7.4620000557 -22.6319329583 # SOLV-663-TIP3-H1-HT + 2420 663 18 0.417 -12.7730334194 6.8984234075 -24.0396611809 # SOLV-663-TIP3-H2-HT + 2421 664 60 -0.834 -10.3485834620 6.3558566029 -8.6423401424 # SOLV-664-TIP3-OH2-OT + 2422 664 18 0.417 -9.4268666283 6.6599978184 -8.7684146247 # SOLV-664-TIP3-H1-HT + 2423 664 18 0.417 -10.8340846403 7.1985541325 -8.7634217843 # SOLV-664-TIP3-H2-HT + 2424 665 60 -0.834 -22.0851053329 3.3146997047 -6.2240266574 # SOLV-665-TIP3-OH2-OT + 2425 665 18 0.417 -21.2021408990 2.9885085702 -6.4515149755 # SOLV-665-TIP3-H1-HT + 2426 665 18 0.417 -22.0048369376 3.4165229329 -5.2522337491 # SOLV-665-TIP3-H2-HT + 2427 666 60 -0.834 -17.1665843451 4.5236477807 -20.9806200664 # SOLV-666-TIP3-OH2-OT + 2428 666 18 0.417 -17.6541560263 4.0972218907 -20.2347843912 # SOLV-666-TIP3-H1-HT + 2429 666 18 0.417 -16.8001077821 3.7668705412 -21.4670414269 # SOLV-666-TIP3-H2-HT + 2430 667 60 -0.834 -17.7143796283 2.3092720467 -8.7034641503 # SOLV-667-TIP3-OH2-OT + 2431 667 18 0.417 -18.4402331433 2.9693091417 -8.7193948199 # SOLV-667-TIP3-H1-HT + 2432 667 18 0.417 -17.0953986212 2.6702576024 -9.3817149131 # SOLV-667-TIP3-H2-HT + 2433 668 60 -0.834 -16.0982090103 2.7560306457 -22.7955896097 # SOLV-668-TIP3-OH2-OT + 2434 668 18 0.417 -16.0929816785 2.8786056253 -23.7580329152 # SOLV-668-TIP3-H1-HT + 2435 668 18 0.417 -15.1276861108 2.6856733992 -22.6113392296 # SOLV-668-TIP3-H2-HT + 2436 669 60 -0.834 -12.4633525061 4.9839342793 -5.6760742281 # SOLV-669-TIP3-OH2-OT + 2437 669 18 0.417 -11.4934796969 4.9220137399 -5.6031525662 # SOLV-669-TIP3-H1-HT + 2438 669 18 0.417 -12.7483625352 4.4822742968 -4.9124434274 # SOLV-669-TIP3-H2-HT + 2439 670 60 -0.834 -6.8618225834 5.0737865442 -23.5351991870 # SOLV-670-TIP3-OH2-OT + 2440 670 18 0.417 -6.5601023584 4.8761408557 -24.4325691074 # SOLV-670-TIP3-H1-HT + 2441 670 18 0.417 -7.0216227079 6.0273225747 -23.5749147507 # SOLV-670-TIP3-H2-HT + 2442 671 60 -0.834 -17.2194969607 -0.1728721833 -7.7000789278 # SOLV-671-TIP3-OH2-OT + 2443 671 18 0.417 -17.1111578130 -0.7763882112 -8.4628597817 # SOLV-671-TIP3-H1-HT + 2444 671 18 0.417 -17.3348868914 0.6890332933 -8.1604125008 # SOLV-671-TIP3-H2-HT + 2445 672 60 -0.834 -16.9946738005 -1.6939928419 -10.1292266193 # SOLV-672-TIP3-OH2-OT + 2446 672 18 0.417 -16.4119405003 -1.3262064417 -10.8130844907 # SOLV-672-TIP3-H1-HT + 2447 672 18 0.417 -17.8449381709 -1.7774118871 -10.6099034834 # SOLV-672-TIP3-H2-HT + 2448 673 60 -0.834 -15.7817081737 3.4632386741 -10.2186786910 # SOLV-673-TIP3-OH2-OT + 2449 673 18 0.417 -14.8495243279 3.6792996422 -10.1145772260 # SOLV-673-TIP3-H1-HT + 2450 673 18 0.417 -16.1359020477 4.3005916992 -10.5891041137 # SOLV-673-TIP3-H2-HT + 2451 674 60 -0.834 -9.8781427101 4.0617988965 -7.3065917898 # SOLV-674-TIP3-OH2-OT + 2452 674 18 0.417 -10.1701681740 4.9073918288 -7.7253465536 # SOLV-674-TIP3-H1-HT + 2453 674 18 0.417 -8.9052317192 4.2083120248 -7.2769601442 # SOLV-674-TIP3-H2-HT + 2454 675 60 -0.834 -18.9878900545 0.7468464466 -5.8042434630 # SOLV-675-TIP3-OH2-OT + 2455 675 18 0.417 -19.7258315382 0.1130673366 -5.8711755216 # SOLV-675-TIP3-H1-HT + 2456 675 18 0.417 -18.4100086767 0.4430156202 -6.5349578022 # SOLV-675-TIP3-H2-HT + 2457 676 60 -0.834 -16.7485109760 -4.5592669653 -9.5874704637 # SOLV-676-TIP3-OH2-OT + 2458 676 18 0.417 -16.7951189555 -3.6172727539 -9.8298979742 # SOLV-676-TIP3-H1-HT + 2459 676 18 0.417 -17.4628196833 -4.9625949681 -10.1160577435 # SOLV-676-TIP3-H2-HT + 2460 677 60 -0.834 -12.2890519449 -1.1691723474 -7.0679782621 # SOLV-677-TIP3-OH2-OT + 2461 677 18 0.417 -12.6885068154 -1.7499858545 -7.7443396532 # SOLV-677-TIP3-H1-HT + 2462 677 18 0.417 -11.8090011924 -1.7989264407 -6.4961136349 # SOLV-677-TIP3-H2-HT + 2463 678 60 -0.834 -11.0965640214 -2.4933241864 -4.9410665248 # SOLV-678-TIP3-OH2-OT + 2464 678 18 0.417 -11.0835099621 -3.4556768476 -5.0082311218 # SOLV-678-TIP3-H1-HT + 2465 678 18 0.417 -10.4196752373 -2.3294996238 -4.2764459058 # SOLV-678-TIP3-H2-HT + 2466 679 60 -0.834 -20.9968317527 -1.2764556626 -5.8598673225 # SOLV-679-TIP3-OH2-OT + 2467 679 18 0.417 -20.9903785288 -2.0720723532 -6.4336420518 # SOLV-679-TIP3-H1-HT + 2468 679 18 0.417 -20.8450120627 -1.7091487831 -4.9914837496 # SOLV-679-TIP3-H2-HT + 2469 680 60 -0.834 -16.2603397739 -5.3210930736 -7.0395925223 # SOLV-680-TIP3-OH2-OT + 2470 680 18 0.417 -15.7773856030 -6.1609416557 -7.1483571075 # SOLV-680-TIP3-H1-HT + 2471 680 18 0.417 -16.3331761513 -5.0443470980 -7.9851319282 # SOLV-680-TIP3-H2-HT + 2472 681 60 -0.834 -15.9608833839 -3.4358117565 -5.1645966316 # SOLV-681-TIP3-OH2-OT + 2473 681 18 0.417 -15.8319815121 -4.1276333617 -5.8533762903 # SOLV-681-TIP3-H1-HT + 2474 681 18 0.417 -16.9093872970 -3.2861747825 -5.2787059522 # SOLV-681-TIP3-H2-HT + 2475 682 60 -0.834 -16.2139491015 13.5521551110 -21.7059982220 # SOLV-682-TIP3-OH2-OT + 2476 682 18 0.417 -15.2466742587 13.3939928358 -21.7165410985 # SOLV-682-TIP3-H1-HT + 2477 682 18 0.417 -16.2852301898 14.3985880642 -21.2412507521 # SOLV-682-TIP3-H2-HT + 2478 683 60 -0.834 -22.4128508068 7.6063041628 -22.3115321513 # SOLV-683-TIP3-OH2-OT + 2479 683 18 0.417 -21.5676979499 8.0356959080 -22.5644617755 # SOLV-683-TIP3-H1-HT + 2480 683 18 0.417 -23.0655372255 8.1285082282 -22.7914274444 # SOLV-683-TIP3-H2-HT + 2481 684 60 -0.834 -22.9387878701 11.1469060345 -15.6254933185 # SOLV-684-TIP3-OH2-OT + 2482 684 18 0.417 -23.4707575969 10.5374554634 -15.1009329443 # SOLV-684-TIP3-H1-HT + 2483 684 18 0.417 -22.5385107226 11.6891620872 -14.9204307651 # SOLV-684-TIP3-H2-HT + 2484 685 60 -0.834 -5.4764642665 12.0245011335 -12.3757151218 # SOLV-685-TIP3-OH2-OT + 2485 685 18 0.417 -5.5136923143 12.1446246531 -11.4073533714 # SOLV-685-TIP3-H1-HT + 2486 685 18 0.417 -4.7040076407 12.5601285908 -12.6110798207 # SOLV-685-TIP3-H2-HT + 2487 686 60 -0.834 -6.0411781268 11.7307964841 -9.6122660122 # SOLV-686-TIP3-OH2-OT + 2488 686 18 0.417 -6.5756332674 10.9877409508 -9.9633648345 # SOLV-686-TIP3-H1-HT + 2489 686 18 0.417 -5.5948896582 11.2729984201 -8.8741609503 # SOLV-686-TIP3-H2-HT + 2490 687 60 -0.834 -7.6348566235 7.6776109098 -5.0389347926 # SOLV-687-TIP3-OH2-OT + 2491 687 18 0.417 -8.4313377621 7.6324556143 -4.4789572357 # SOLV-687-TIP3-H1-HT + 2492 687 18 0.417 -7.1308993163 8.3928346667 -4.6075210939 # SOLV-687-TIP3-H2-HT + 2493 688 60 -0.834 -6.1237070459 5.7635649556 -19.5615633518 # SOLV-688-TIP3-OH2-OT + 2494 688 18 0.417 -5.3597850233 6.3666239558 -19.4477231716 # SOLV-688-TIP3-H1-HT + 2495 688 18 0.417 -5.9865955166 5.1391529670 -18.8149844351 # SOLV-688-TIP3-H2-HT + 2496 689 60 -0.834 -5.6788465024 3.8294696097 -17.6373250748 # SOLV-689-TIP3-OH2-OT + 2497 689 18 0.417 -6.5414026852 3.4798664349 -17.3261424067 # SOLV-689-TIP3-H1-HT + 2498 689 18 0.417 -5.1761153172 3.9350226473 -16.8019170476 # SOLV-689-TIP3-H2-HT + 2499 690 60 -0.834 -5.7479360713 6.7967267461 -12.5033520403 # SOLV-690-TIP3-OH2-OT + 2500 690 18 0.417 -5.1885059378 6.1189121045 -12.9319611857 # SOLV-690-TIP3-H1-HT + 2501 690 18 0.417 -5.4861524380 7.6127137614 -12.9774725802 # SOLV-690-TIP3-H2-HT + 2502 691 60 -0.834 -7.6468173345 9.5701063476 -10.4186066135 # SOLV-691-TIP3-OH2-OT + 2503 691 18 0.417 -8.4057588364 10.0015034980 -9.9799052371 # SOLV-691-TIP3-H1-HT + 2504 691 18 0.417 -8.0046274488 9.3781983626 -11.3118653184 # SOLV-691-TIP3-H2-HT + 2505 692 60 -0.834 -5.4925442653 3.8708050955 -21.4203997550 # SOLV-692-TIP3-OH2-OT + 2506 692 18 0.417 -6.0132716085 4.1606501369 -22.1977344982 # SOLV-692-TIP3-H1-HT + 2507 692 18 0.417 -5.7595601524 4.5588964766 -20.7713384317 # SOLV-692-TIP3-H2-HT + 2508 693 60 -0.834 -7.2480224805 1.1009983203 -22.8589420644 # SOLV-693-TIP3-OH2-OT + 2509 693 18 0.417 -6.8047772798 1.3527978467 -23.6770427031 # SOLV-693-TIP3-H1-HT + 2510 693 18 0.417 -7.5294064192 0.1796378617 -23.0493492333 # SOLV-693-TIP3-H2-HT + 2511 694 60 -0.834 -8.1339910465 2.6502450515 -17.0624237363 # SOLV-694-TIP3-OH2-OT + 2512 694 18 0.417 -8.1856597163 1.7124216369 -17.3066781877 # SOLV-694-TIP3-H1-HT + 2513 694 18 0.417 -8.5240499219 2.6473228618 -16.1596368252 # SOLV-694-TIP3-H2-HT + 2514 695 60 -0.834 -23.2530940599 4.6812057210 -13.0616704535 # SOLV-695-TIP3-OH2-OT + 2515 695 18 0.417 -23.2018220173 4.3610500635 -13.9789310491 # SOLV-695-TIP3-H1-HT + 2516 695 18 0.417 -22.3719055398 4.4290387822 -12.7120257727 # SOLV-695-TIP3-H2-HT + 2517 696 60 -0.834 -7.1878746077 4.3108283861 -7.0665212239 # SOLV-696-TIP3-OH2-OT + 2518 696 18 0.417 -6.9350422547 3.3806234947 -7.1990733181 # SOLV-696-TIP3-H1-HT + 2519 696 18 0.417 -6.4296261719 4.8261192782 -7.3764267668 # SOLV-696-TIP3-H2-HT + 2520 697 60 -0.834 -8.1077081209 -1.4608690519 -23.1844637848 # SOLV-697-TIP3-OH2-OT + 2521 697 18 0.417 -7.3763890722 -2.0277946828 -22.8505997886 # SOLV-697-TIP3-H1-HT + 2522 697 18 0.417 -8.8366166323 -1.6744013357 -22.5785007447 # SOLV-697-TIP3-H2-HT + 2523 698 60 -0.834 -8.1850463642 0.1616606557 -18.7878730179 # SOLV-698-TIP3-OH2-OT + 2524 698 18 0.417 -7.8924177339 -0.7789506370 -18.7588826522 # SOLV-698-TIP3-H1-HT + 2525 698 18 0.417 -7.4143739828 0.5741730892 -19.2200561276 # SOLV-698-TIP3-H2-HT + 2526 699 60 -0.834 -7.8895892276 0.3807373213 -13.2919636135 # SOLV-699-TIP3-OH2-OT + 2527 699 18 0.417 -6.9282454370 0.5273679129 -13.4456499063 # SOLV-699-TIP3-H1-HT + 2528 699 18 0.417 -7.9368690106 0.6290505490 -12.3451308738 # SOLV-699-TIP3-H2-HT + 2529 700 60 -0.834 -7.7154738888 1.3946571027 -10.7500167957 # SOLV-700-TIP3-OH2-OT + 2530 700 18 0.417 -8.4608344158 1.7521140170 -10.2342165828 # SOLV-700-TIP3-H1-HT + 2531 700 18 0.417 -7.1671528369 2.1975285925 -10.8840545232 # SOLV-700-TIP3-H2-HT + 2532 701 60 -0.834 -22.9586935516 -0.4655859045 -7.5991203552 # SOLV-701-TIP3-OH2-OT + 2533 701 18 0.417 -22.3366326010 -0.6340285002 -6.8642871862 # SOLV-701-TIP3-H1-HT + 2534 701 18 0.417 -23.8152147366 -0.4390897259 -7.1141715364 # SOLV-701-TIP3-H2-HT + 2535 702 60 -0.834 -7.5789014969 -2.5682147653 -18.7088890489 # SOLV-702-TIP3-OH2-OT + 2536 702 18 0.417 -7.4458778090 -3.0091372818 -17.8435959017 # SOLV-702-TIP3-H1-HT + 2537 702 18 0.417 -8.2672910401 -3.1542398592 -19.0917982201 # SOLV-702-TIP3-H2-HT + 2538 703 60 -0.834 -22.1180867552 -1.8069702884 -14.1131407685 # SOLV-703-TIP3-OH2-OT + 2539 703 18 0.417 -21.7262296678 -2.6987391596 -14.0196001798 # SOLV-703-TIP3-H1-HT + 2540 703 18 0.417 -21.3944947581 -1.2503834863 -13.7805157551 # SOLV-703-TIP3-H2-HT + 2541 704 60 -0.834 -23.4896933366 1.5633091546 -12.5673514534 # SOLV-704-TIP3-OH2-OT + 2542 704 18 0.417 -22.8349230778 1.2410950467 -13.2096258311 # SOLV-704-TIP3-H1-HT + 2543 704 18 0.417 -23.0978989431 2.4081774447 -12.3076869135 # SOLV-704-TIP3-H2-HT + 2544 705 60 -0.834 -6.3435187482 -2.7142641495 -6.6995149870 # SOLV-705-TIP3-OH2-OT + 2545 705 18 0.417 -6.9488203482 -2.1643317039 -7.2452652341 # SOLV-705-TIP3-H1-HT + 2546 705 18 0.417 -6.2540668117 -3.4830147642 -7.2759464323 # SOLV-705-TIP3-H2-HT + 2547 706 60 -0.834 -5.8917266095 -2.7356534409 -22.1375118785 # SOLV-706-TIP3-OH2-OT + 2548 706 18 0.417 -5.2060405927 -3.1498967124 -22.6775485834 # SOLV-706-TIP3-H1-HT + 2549 706 18 0.417 -5.3726865475 -2.0211644787 -21.7106975885 # SOLV-706-TIP3-H2-HT + 2550 707 60 -0.834 -23.1426874237 -2.7778175205 -19.0526700560 # SOLV-707-TIP3-OH2-OT + 2551 707 18 0.417 -23.8744860379 -2.2537356802 -18.6973909628 # SOLV-707-TIP3-H1-HT + 2552 707 18 0.417 -22.5696147797 -2.0412424260 -19.3710133162 # SOLV-707-TIP3-H2-HT + 2553 708 60 -0.834 -8.7533302359 12.3828391585 -16.9765184264 # SOLV-708-TIP3-OH2-OT + 2554 708 18 0.417 -7.9745392581 12.3424004108 -17.5665818377 # SOLV-708-TIP3-H1-HT + 2555 708 18 0.417 -8.4059415528 12.8401404388 -16.1908471131 # SOLV-708-TIP3-H2-HT + 2556 709 60 -0.834 -23.7493634546 -4.0557550909 -10.6311729385 # SOLV-709-TIP3-OH2-OT + 2557 709 18 0.417 -24.6587711651 -4.1928401262 -10.2809684035 # SOLV-709-TIP3-H1-HT + 2558 709 18 0.417 -23.7594719517 -3.1200565011 -10.8581222908 # SOLV-709-TIP3-H2-HT + 2559 710 60 -0.834 -21.1540475099 9.2743778522 -6.6325431298 # SOLV-710-TIP3-OH2-OT + 2560 710 18 0.417 -21.9265577061 9.2372483246 -7.2057080994 # SOLV-710-TIP3-H1-HT + 2561 710 18 0.417 -21.5482040721 9.2036207437 -5.7427409654 # SOLV-710-TIP3-H2-HT + 2562 711 60 -0.834 -18.2466837136 10.4840494891 -10.2314147012 # SOLV-711-TIP3-OH2-OT + 2563 711 18 0.417 -18.5456728409 11.3796878056 -10.4952066913 # SOLV-711-TIP3-H1-HT + 2564 711 18 0.417 -17.2992908231 10.5686125312 -10.4676714613 # SOLV-711-TIP3-H2-HT + 2565 712 60 -0.834 -14.2938503392 11.6665044263 -7.4663811669 # SOLV-712-TIP3-OH2-OT + 2566 712 18 0.417 -14.1513977672 11.3804740334 -6.5384300162 # SOLV-712-TIP3-H1-HT + 2567 712 18 0.417 -13.4575782556 12.1527100297 -7.6330961416 # SOLV-712-TIP3-H2-HT + 2568 713 60 -0.834 -11.9816580232 13.0984319453 -7.8481358114 # SOLV-713-TIP3-OH2-OT + 2569 713 18 0.417 -11.2491407670 12.5684840253 -8.1913566009 # SOLV-713-TIP3-H1-HT + 2570 713 18 0.417 -11.5756548244 13.4630956107 -7.0300556115 # SOLV-713-TIP3-H2-HT + 2571 714 60 -0.834 -6.6177057169 -4.5575469681 -8.9207892527 # SOLV-714-TIP3-OH2-OT + 2572 714 18 0.417 -7.4649032030 -4.5077007999 -9.3965870048 # SOLV-714-TIP3-H1-HT + 2573 714 18 0.417 -6.3633792828 -5.4843319025 -9.1184993530 # SOLV-714-TIP3-H2-HT + 2574 715 60 -0.834 -21.2334828516 13.5441298682 -10.1235770741 # SOLV-715-TIP3-OH2-OT + 2575 715 18 0.417 -22.0922480762 13.9304506988 -10.3939788727 # SOLV-715-TIP3-H1-HT + 2576 715 18 0.417 -21.1967505912 13.8178986996 -9.1966124925 # SOLV-715-TIP3-H2-HT + 2577 716 60 -0.834 -18.6322537771 13.1101070735 -10.9646370601 # SOLV-716-TIP3-OH2-OT + 2578 716 18 0.417 -19.5663566051 13.3132063861 -10.7304155553 # SOLV-716-TIP3-H1-HT + 2579 716 18 0.417 -18.5382480789 13.5970382368 -11.8073558750 # SOLV-716-TIP3-H2-HT + 2580 717 60 -0.834 -13.9663291598 12.8598044275 -11.8677643942 # SOLV-717-TIP3-OH2-OT + 2581 717 18 0.417 -14.4498464542 13.2947135228 -12.5926583970 # SOLV-717-TIP3-H1-HT + 2582 717 18 0.417 -13.8425858418 13.5980162482 -11.2341791318 # SOLV-717-TIP3-H2-HT + 2583 718 60 -0.834 -11.6442383825 11.6467388347 -10.8757971694 # SOLV-718-TIP3-OH2-OT + 2584 718 18 0.417 -12.4629095467 12.0475190749 -11.2282106585 # SOLV-718-TIP3-H1-HT + 2585 718 18 0.417 -10.9881102894 12.3384998103 -11.0751114114 # SOLV-718-TIP3-H2-HT + 2586 719 60 -0.834 -9.2742698487 13.2510970716 -10.8992465230 # SOLV-719-TIP3-OH2-OT + 2587 719 18 0.417 -9.0933726344 14.1898518443 -11.1245354931 # SOLV-719-TIP3-H1-HT + 2588 719 18 0.417 -8.8639297677 12.7903228812 -11.6640675684 # SOLV-719-TIP3-H2-HT + 2589 720 60 -0.834 -21.5297532772 12.1620960973 -13.4283972504 # SOLV-720-TIP3-OH2-OT + 2590 720 18 0.417 -21.7539125035 11.6789912543 -12.6102913488 # SOLV-720-TIP3-H1-HT + 2591 720 18 0.417 -20.7243721026 11.6760561431 -13.7105133431 # SOLV-720-TIP3-H2-HT + 2592 721 60 -0.834 -19.4278545269 10.7911788670 -14.4380176945 # SOLV-721-TIP3-OH2-OT + 2593 721 18 0.417 -19.5792448783 9.8551204385 -14.1688590765 # SOLV-721-TIP3-H1-HT + 2594 721 18 0.417 -18.5288634214 10.9449898259 -14.0786105542 # SOLV-721-TIP3-H2-HT + 2595 722 60 -0.834 -16.8052455369 11.0967026687 -13.4906294870 # SOLV-722-TIP3-OH2-OT + 2596 722 18 0.417 -16.7212510918 10.1462333339 -13.7139785746 # SOLV-722-TIP3-H1-HT + 2597 722 18 0.417 -16.4526295322 11.0711159510 -12.5787240911 # SOLV-722-TIP3-H2-HT + 2598 723 60 -0.834 -13.5920541835 -3.0564032084 -14.6778536986 # SOLV-723-TIP3-OH2-OT + 2599 723 18 0.417 -14.2221284418 -3.7666681220 -14.4424757204 # SOLV-723-TIP3-H1-HT + 2600 723 18 0.417 -12.8177636893 -3.5536157785 -14.9993575839 # SOLV-723-TIP3-H2-HT + 2601 724 60 -0.834 -8.4687849988 -4.9664139012 -14.6008370931 # SOLV-724-TIP3-OH2-OT + 2602 724 18 0.417 -7.8515700962 -4.4071160663 -15.1240839026 # SOLV-724-TIP3-H1-HT + 2603 724 18 0.417 -9.3280973435 -4.5510372818 -14.7995285309 # SOLV-724-TIP3-H2-HT + 2604 725 60 -0.834 -6.7489945391 -3.8255694667 -16.3854637825 # SOLV-725-TIP3-OH2-OT + 2605 725 18 0.417 -6.0220024704 -4.4280076644 -16.6499047131 # SOLV-725-TIP3-H1-HT + 2606 725 18 0.417 -6.2331850364 -2.9999290637 -16.2282596163 # SOLV-725-TIP3-H2-HT + 2607 726 60 -0.834 -21.1342777476 -4.5817234978 -16.9816047727 # SOLV-726-TIP3-OH2-OT + 2608 726 18 0.417 -21.9873785335 -4.8223769570 -17.3783227103 # SOLV-726-TIP3-H1-HT + 2609 726 18 0.417 -20.6783718231 -5.4540563722 -17.0200342070 # SOLV-726-TIP3-H2-HT + 2610 727 60 -0.834 -22.8722328096 -4.2442871665 -21.3933380232 # SOLV-727-TIP3-OH2-OT + 2611 727 18 0.417 -22.0390479330 -3.9972026429 -21.8275766659 # SOLV-727-TIP3-H1-HT + 2612 727 18 0.417 -22.8517796135 -3.6481663516 -20.6251246371 # SOLV-727-TIP3-H2-HT + 2613 728 60 -0.834 -16.4028166852 -4.7631504125 -17.0363129657 # SOLV-728-TIP3-OH2-OT + 2614 728 18 0.417 -15.6405420649 -4.2553301233 -17.3569494425 # SOLV-728-TIP3-H1-HT + 2615 728 18 0.417 -16.2443712488 -4.7606787750 -16.0698429127 # SOLV-728-TIP3-H2-HT + 2616 729 60 -0.834 -11.0918287217 -4.2599086586 -15.4424437914 # SOLV-729-TIP3-OH2-OT + 2617 729 18 0.417 -10.8736732402 -4.4763127142 -16.3579673152 # SOLV-729-TIP3-H1-HT + 2618 729 18 0.417 -11.4015557281 -5.1329839381 -15.1004222043 # SOLV-729-TIP3-H2-HT + 2619 730 60 -0.834 -9.5851129670 -4.2241656207 -19.6346447672 # SOLV-730-TIP3-OH2-OT + 2620 730 18 0.417 -10.4009102639 -3.6951005841 -19.5625039883 # SOLV-730-TIP3-H1-HT + 2621 730 18 0.417 -9.9488912507 -5.1273187003 -19.5003218517 # SOLV-730-TIP3-H2-HT + 2622 731 60 -0.834 -21.8003030497 11.7396040396 -20.3023282345 # SOLV-731-TIP3-OH2-OT + 2623 731 18 0.417 -22.6324221711 11.2804872929 -20.5684510277 # SOLV-731-TIP3-H1-HT + 2624 731 18 0.417 -22.0427902501 12.6700463887 -20.4434978025 # SOLV-731-TIP3-H2-HT + 2625 732 60 -0.834 -20.5762126733 -2.6183066508 -22.1278794583 # SOLV-732-TIP3-OH2-OT + 2626 732 18 0.417 -20.2813042035 -3.1789614950 -22.8700811165 # SOLV-732-TIP3-H1-HT + 2627 732 18 0.417 -19.7312524086 -2.4336571577 -21.6684148505 # SOLV-732-TIP3-H2-HT + 2628 733 60 -0.834 -15.4453837609 -2.3269252355 -20.1831942636 # SOLV-733-TIP3-OH2-OT + 2629 733 18 0.417 -15.0372722069 -2.9018287588 -19.5089416929 # SOLV-733-TIP3-H1-HT + 2630 733 18 0.417 -15.2892000704 -1.4624101505 -19.7436632303 # SOLV-733-TIP3-H2-HT + 2631 734 60 -0.834 -13.5800731217 12.7907572088 -21.7310634645 # SOLV-734-TIP3-OH2-OT + 2632 734 18 0.417 -12.6127023025 12.9610014225 -21.7636094575 # SOLV-734-TIP3-H1-HT + 2633 734 18 0.417 -13.5923265669 12.0770732609 -22.4133917478 # SOLV-734-TIP3-H2-HT + 2634 735 60 -0.834 -6.6733477901 12.2281191940 -18.8666185427 # SOLV-735-TIP3-OH2-OT + 2635 735 18 0.417 -6.8558916700 11.3354352745 -19.2460173677 # SOLV-735-TIP3-H1-HT + 2636 735 18 0.417 -6.8650056337 12.7950418937 -19.6422928967 # SOLV-735-TIP3-H2-HT + 2637 736 60 -0.834 -21.0493952799 -3.6731223552 -7.3369113275 # SOLV-736-TIP3-OH2-OT + 2638 736 18 0.417 -21.6307329242 -4.4187240783 -7.0538476844 # SOLV-736-TIP3-H1-HT + 2639 736 18 0.417 -20.2102087339 -3.9706344005 -6.9364605183 # SOLV-736-TIP3-H2-HT + 2640 737 60 -0.834 -18.9132909705 -4.5893660643 -5.6292912599 # SOLV-737-TIP3-OH2-OT + 2641 737 18 0.417 -18.1737785447 -5.0669849545 -6.0486500634 # SOLV-737-TIP3-H1-HT + 2642 737 18 0.417 -19.3894472374 -5.3310447237 -5.1953371446 # SOLV-737-TIP3-H2-HT + 2643 738 60 -0.834 -20.6101751708 12.5322382228 -22.7934680021 # SOLV-738-TIP3-OH2-OT + 2644 738 18 0.417 -21.0494500724 12.6447794268 -21.9404950044 # SOLV-738-TIP3-H1-HT + 2645 738 18 0.417 -20.6734952633 11.5708252148 -22.8846687983 # SOLV-738-TIP3-H2-HT + 2646 739 60 -0.834 -7.8123149422 10.8558319430 -6.8887431925 # SOLV-739-TIP3-OH2-OT + 2647 739 18 0.417 -8.4504190180 10.8114365281 -7.6316598747 # SOLV-739-TIP3-H1-HT + 2648 739 18 0.417 -7.8928455398 11.8021755552 -6.6499748725 # SOLV-739-TIP3-H2-HT + 2649 740 60 -0.834 7.0074567318 4.9028633178 -17.1236046049 # SOLV-740-TIP3-OH2-OT + 2650 740 18 0.417 6.8370428613 5.8636389339 -17.2333289970 # SOLV-740-TIP3-H1-HT + 2651 740 18 0.417 6.3125470272 4.5423475985 -17.7019568132 # SOLV-740-TIP3-H2-HT + 2652 741 60 -0.834 5.7257628576 4.1535550941 -13.2816432287 # SOLV-741-TIP3-OH2-OT + 2653 741 18 0.417 5.8906186767 3.7585043091 -12.3985851274 # SOLV-741-TIP3-H1-HT + 2654 741 18 0.417 5.3188379520 3.4003634804 -13.7399937821 # SOLV-741-TIP3-H2-HT + 2655 742 60 -0.834 -1.9301521111 3.7213896106 -11.8829175000 # SOLV-742-TIP3-OH2-OT + 2656 742 18 0.417 -1.8765094886 3.2627471446 -11.0368823531 # SOLV-742-TIP3-H1-HT + 2657 742 18 0.417 -0.9904370209 3.8593515494 -12.0992531016 # SOLV-742-TIP3-H2-HT + 2658 743 60 -0.834 9.5600958166 7.1482570619 -14.9715682303 # SOLV-743-TIP3-OH2-OT + 2659 743 18 0.417 9.1373633320 6.4252302918 -14.4782966101 # SOLV-743-TIP3-H1-HT + 2660 743 18 0.417 9.8000521291 7.7662323609 -14.2565509405 # SOLV-743-TIP3-H2-HT + 2661 744 60 -0.834 -0.7692687798 8.2099519779 -13.6252474869 # SOLV-744-TIP3-OH2-OT + 2662 744 18 0.417 -1.0207299223 7.3001210192 -13.8861679450 # SOLV-744-TIP3-H1-HT + 2663 744 18 0.417 0.1956518497 8.1056458020 -13.5105965410 # SOLV-744-TIP3-H2-HT + 2664 745 60 -0.834 -4.1767098786 1.5359123422 -18.3354096749 # SOLV-745-TIP3-OH2-OT + 2665 745 18 0.417 -4.5731121160 2.3653462818 -18.0068399012 # SOLV-745-TIP3-H1-HT + 2666 745 18 0.417 -4.8007199087 1.3316624498 -19.0513256730 # SOLV-745-TIP3-H2-HT + 2667 746 60 -0.834 -3.7555841388 3.8277531903 -15.6240609402 # SOLV-746-TIP3-OH2-OT + 2668 746 18 0.417 -3.4225647640 2.9334753526 -15.3832444946 # SOLV-746-TIP3-H1-HT + 2669 746 18 0.417 -2.9368481261 4.3213458050 -15.7618321983 # SOLV-746-TIP3-H2-HT + 2670 747 60 -0.834 6.7405819355 12.1822592057 -14.6794675446 # SOLV-747-TIP3-OH2-OT + 2671 747 18 0.417 7.1282594217 11.5042973653 -15.2638511234 # SOLV-747-TIP3-H1-HT + 2672 747 18 0.417 6.3615311940 11.6484486170 -13.9708676475 # SOLV-747-TIP3-H2-HT + 2673 748 60 -0.834 4.1138626683 6.5214671739 -12.9092274226 # SOLV-748-TIP3-OH2-OT + 2674 748 18 0.417 4.5738790329 5.7647467798 -13.3237018992 # SOLV-748-TIP3-H1-HT + 2675 748 18 0.417 4.8527568842 6.8300833360 -12.3416449779 # SOLV-748-TIP3-H2-HT + 2676 749 60 -0.834 12.9307557265 -1.9448723300 -12.1026015645 # SOLV-749-TIP3-OH2-OT + 2677 749 18 0.417 13.1227466274 -1.3066594587 -11.3859761422 # SOLV-749-TIP3-H1-HT + 2678 749 18 0.417 13.3985102817 -1.5390595967 -12.8512134341 # SOLV-749-TIP3-H2-HT + 2679 750 60 -0.834 7.2951920039 0.9004575039 -12.9092610974 # SOLV-750-TIP3-OH2-OT + 2680 750 18 0.417 7.5608456453 -0.0257549878 -12.7648908640 # SOLV-750-TIP3-H1-HT + 2681 750 18 0.417 7.1610479304 0.9096158822 -13.8760966313 # SOLV-750-TIP3-H2-HT + 2682 751 60 -0.834 0.7176702442 -1.0576333330 -15.4785638605 # SOLV-751-TIP3-OH2-OT + 2683 751 18 0.417 0.8011145254 -0.2129215309 -15.9674600838 # SOLV-751-TIP3-H1-HT + 2684 751 18 0.417 0.2283453259 -1.5941458381 -16.1345452127 # SOLV-751-TIP3-H2-HT + 2685 752 60 -0.834 8.4869170750 -0.8198908983 -17.2429705688 # SOLV-752-TIP3-OH2-OT + 2686 752 18 0.417 8.9728852681 -1.1495416140 -16.4500165642 # SOLV-752-TIP3-H1-HT + 2687 752 18 0.417 9.2155540322 -0.4235740776 -17.7556455377 # SOLV-752-TIP3-H2-HT + 2688 753 60 -0.834 -2.8674675190 1.3528772880 -14.8279233105 # SOLV-753-TIP3-OH2-OT + 2689 753 18 0.417 -2.2135002377 0.9083071230 -14.2550542478 # SOLV-753-TIP3-H1-HT + 2690 753 18 0.417 -2.6008656935 0.9976465736 -15.7021894661 # SOLV-753-TIP3-H2-HT + 2691 754 60 -0.834 2.0361721254 2.8219384796 -15.1516132906 # SOLV-754-TIP3-OH2-OT + 2692 754 18 0.417 2.9033536282 2.4232509487 -14.9192238884 # SOLV-754-TIP3-H1-HT + 2693 754 18 0.417 1.6732838791 2.1603384169 -15.7791056618 # SOLV-754-TIP3-H2-HT + 2694 755 60 -0.834 13.4009193682 -0.3770712471 -9.8396152808 # SOLV-755-TIP3-OH2-OT + 2695 755 18 0.417 12.6804081919 0.2302307877 -10.1196891426 # SOLV-755-TIP3-H1-HT + 2696 755 18 0.417 13.1867694424 -0.4539975840 -8.9003126219 # SOLV-755-TIP3-H2-HT + 2697 756 60 -0.834 -0.6037508332 -2.1292424665 -11.4672245682 # SOLV-756-TIP3-OH2-OT + 2698 756 18 0.417 -0.8763279115 -1.4424182166 -12.1082974568 # SOLV-756-TIP3-H1-HT + 2699 756 18 0.417 -1.3900583036 -2.2101434335 -10.9127966039 # SOLV-756-TIP3-H2-HT + 2700 757 60 -0.834 6.5058953194 7.4056064523 -18.0986761246 # SOLV-757-TIP3-OH2-OT + 2701 757 18 0.417 6.4353957846 7.5237587849 -19.0638477716 # SOLV-757-TIP3-H1-HT + 2702 757 18 0.417 6.0480859246 8.2140507362 -17.7790085881 # SOLV-757-TIP3-H2-HT + 2703 758 60 -0.834 2.0110132596 5.6197317191 -11.4234662621 # SOLV-758-TIP3-OH2-OT + 2704 758 18 0.417 1.5117732109 6.3963644621 -11.0934859166 # SOLV-758-TIP3-H1-HT + 2705 758 18 0.417 2.7624387381 6.0484963727 -11.8919516470 # SOLV-758-TIP3-H2-HT + 2706 759 60 -0.834 9.6895811870 -1.3936872859 -14.8624071068 # SOLV-759-TIP3-OH2-OT + 2707 759 18 0.417 9.0620412328 -1.6613163675 -14.1686499304 # SOLV-759-TIP3-H1-HT + 2708 759 18 0.417 10.2802418462 -0.7946475360 -14.3547091094 # SOLV-759-TIP3-H2-HT + 2709 760 60 -0.834 -1.0042524643 -0.2419365039 -13.4597997934 # SOLV-760-TIP3-OH2-OT + 2710 760 18 0.417 -0.4381278018 0.3418079306 -12.9002750965 # SOLV-760-TIP3-H1-HT + 2711 760 18 0.417 -0.3333325279 -0.5551332069 -14.1096261557 # SOLV-760-TIP3-H2-HT + 2712 761 60 -0.834 0.4434114797 7.7051234282 -10.2728591838 # SOLV-761-TIP3-OH2-OT + 2713 761 18 0.417 0.4716320819 8.6704505836 -10.4626313460 # SOLV-761-TIP3-H1-HT + 2714 761 18 0.417 -0.4886032407 7.6258123888 -9.9834655422 # SOLV-761-TIP3-H2-HT + 2715 762 60 -0.834 -3.8210046748 7.3716947692 -19.6598570709 # SOLV-762-TIP3-OH2-OT + 2716 762 18 0.417 -3.9463004116 7.8284672636 -20.5129648383 # SOLV-762-TIP3-H1-HT + 2717 762 18 0.417 -3.5227240520 8.1156986786 -19.0905914917 # SOLV-762-TIP3-H2-HT + 2718 763 60 -0.834 10.0103372903 9.1269000997 -12.9130129898 # SOLV-763-TIP3-OH2-OT + 2719 763 18 0.417 9.0389356938 9.1438445926 -12.7440861501 # SOLV-763-TIP3-H1-HT + 2720 763 18 0.417 10.1877448202 10.0689986206 -13.1059473417 # SOLV-763-TIP3-H2-HT + 2721 764 60 -0.834 10.3732126294 -2.9357266342 -11.3529333067 # SOLV-764-TIP3-OH2-OT + 2722 764 18 0.417 9.6954265167 -2.4355974208 -11.8305477871 # SOLV-764-TIP3-H1-HT + 2723 764 18 0.417 11.1992634341 -2.6404306921 -11.7920288443 # SOLV-764-TIP3-H2-HT + 2724 765 60 -0.834 3.0201789968 -5.0206482712 -14.0333015693 # SOLV-765-TIP3-OH2-OT + 2725 765 18 0.417 2.7074173432 -5.9450284214 -13.9896098413 # SOLV-765-TIP3-H1-HT + 2726 765 18 0.417 2.2406676423 -4.5519886674 -13.6631147787 # SOLV-765-TIP3-H2-HT + 2727 766 60 -0.834 8.0767495782 10.7088816752 -16.6952008004 # SOLV-766-TIP3-OH2-OT + 2728 766 18 0.417 8.5281168581 9.8557809957 -16.9000380691 # SOLV-766-TIP3-H1-HT + 2729 766 18 0.417 8.8690739967 11.2951471502 -16.6390639516 # SOLV-766-TIP3-H2-HT + 2730 767 60 -0.834 9.3793534647 8.4244287854 -17.4446948484 # SOLV-767-TIP3-OH2-OT + 2731 767 18 0.417 8.8886653876 7.7667145483 -17.9539124376 # SOLV-767-TIP3-H1-HT + 2732 767 18 0.417 9.5323879231 7.9421843875 -16.6025949326 # SOLV-767-TIP3-H2-HT + 2733 768 60 -0.834 11.1034554778 7.1154034610 -9.2922638792 # SOLV-768-TIP3-OH2-OT + 2734 768 18 0.417 11.0531098722 6.4640106996 -10.0208086546 # SOLV-768-TIP3-H1-HT + 2735 768 18 0.417 11.2321439834 7.9608841571 -9.7661409003 # SOLV-768-TIP3-H2-HT + 2736 769 60 -0.834 5.5304728243 4.0370041150 -19.2879717200 # SOLV-769-TIP3-OH2-OT + 2737 769 18 0.417 4.8813554505 4.7225465433 -19.5514920629 # SOLV-769-TIP3-H1-HT + 2738 769 18 0.417 6.1878572240 4.1093616631 -20.0019873232 # SOLV-769-TIP3-H2-HT + 2739 770 60 -0.834 5.4766310596 2.5768030306 -22.3781019478 # SOLV-770-TIP3-OH2-OT + 2740 770 18 0.417 6.2049881499 2.8123830303 -21.7765839041 # SOLV-770-TIP3-H1-HT + 2741 770 18 0.417 5.9448147214 2.3785255045 -23.1950510561 # SOLV-770-TIP3-H2-HT + 2742 771 60 -0.834 12.9011572977 3.5532016255 -11.0308604350 # SOLV-771-TIP3-OH2-OT + 2743 771 18 0.417 12.1475899401 4.1848519976 -11.0471566810 # SOLV-771-TIP3-H1-HT + 2744 771 18 0.417 13.4185426781 3.8795677890 -11.7968124822 # SOLV-771-TIP3-H2-HT + 2745 772 60 -0.834 9.1177889458 4.2476615231 -18.6689671257 # SOLV-772-TIP3-OH2-OT + 2746 772 18 0.417 8.4316417957 4.4964274814 -18.0030847680 # SOLV-772-TIP3-H1-HT + 2747 772 18 0.417 9.7359901313 3.7449004278 -18.0982101974 # SOLV-772-TIP3-H2-HT + 2748 773 60 -0.834 8.8640975894 2.1817509192 -9.4382899230 # SOLV-773-TIP3-OH2-OT + 2749 773 18 0.417 8.8807559500 2.7580985399 -8.6405257877 # SOLV-773-TIP3-H1-HT + 2750 773 18 0.417 8.1955489831 2.6405098224 -9.9692206901 # SOLV-773-TIP3-H2-HT + 2751 774 60 -0.834 0.6170371522 4.7823679321 -16.5295513362 # SOLV-774-TIP3-OH2-OT + 2752 774 18 0.417 0.3878464907 4.3934522144 -17.3996112931 # SOLV-774-TIP3-H1-HT + 2753 774 18 0.417 1.1802098645 4.0859031812 -16.1322609035 # SOLV-774-TIP3-H2-HT + 2754 775 60 -0.834 2.0446796982 8.2738765359 -13.8996118924 # SOLV-775-TIP3-OH2-OT + 2755 775 18 0.417 2.1809717620 8.2631253401 -14.8608655473 # SOLV-775-TIP3-H1-HT + 2756 775 18 0.417 2.7808839209 7.7100399585 -13.5814923957 # SOLV-775-TIP3-H2-HT + 2757 776 60 -0.834 0.6765875426 3.7569465963 -12.9115119089 # SOLV-776-TIP3-OH2-OT + 2758 776 18 0.417 1.2461423678 3.5004372113 -13.6731453457 # SOLV-776-TIP3-H1-HT + 2759 776 18 0.417 1.2546565096 4.4038816121 -12.4406225327 # SOLV-776-TIP3-H2-HT + 2760 777 60 -0.834 7.3989646659 9.1954325758 -12.2174095646 # SOLV-777-TIP3-OH2-OT + 2761 777 18 0.417 7.2259932712 9.9079333001 -11.5736957101 # SOLV-777-TIP3-H1-HT + 2762 777 18 0.417 6.9678915089 8.4213836358 -11.8039864238 # SOLV-777-TIP3-H2-HT + 2763 778 60 -0.834 2.2376816958 8.1133592767 -8.2567358503 # SOLV-778-TIP3-OH2-OT + 2764 778 18 0.417 1.6728348915 8.7699531085 -7.8374348292 # SOLV-778-TIP3-H1-HT + 2765 778 18 0.417 1.6962485998 7.8403179726 -9.0284659404 # SOLV-778-TIP3-H2-HT + 2766 779 60 -0.834 7.7691211809 3.5044585929 -20.9335530156 # SOLV-779-TIP3-OH2-OT + 2767 779 18 0.417 8.2914114587 3.8577857558 -20.1762305903 # SOLV-779-TIP3-H1-HT + 2768 779 18 0.417 8.2562045558 3.9112908229 -21.6894841620 # SOLV-779-TIP3-H2-HT + 2769 780 60 -0.834 -1.2378196195 4.1288561265 -8.9043899502 # SOLV-780-TIP3-OH2-OT + 2770 780 18 0.417 -1.1637423172 5.0552927824 -8.6433214321 # SOLV-780-TIP3-H1-HT + 2771 780 18 0.417 -2.1895192404 4.0590252420 -9.1071854736 # SOLV-780-TIP3-H2-HT + 2772 781 60 -0.834 5.5959223025 9.9068444618 -17.4083440920 # SOLV-781-TIP3-OH2-OT + 2773 781 18 0.417 6.4860408206 10.1785436924 -17.1035490974 # SOLV-781-TIP3-H1-HT + 2774 781 18 0.417 5.2350560709 10.7434397071 -17.7275450523 # SOLV-781-TIP3-H2-HT + 2775 782 60 -0.834 11.6203179255 -4.9578493785 -21.0125782285 # SOLV-782-TIP3-OH2-OT + 2776 782 18 0.417 10.7137753670 -4.7110563980 -20.7384372082 # SOLV-782-TIP3-H1-HT + 2777 782 18 0.417 11.9539195106 -4.1107309325 -21.3667365246 # SOLV-782-TIP3-H2-HT + 2778 783 60 -0.834 -0.2486663847 3.9438367042 -19.1000115833 # SOLV-783-TIP3-OH2-OT + 2779 783 18 0.417 -0.8033676432 4.6175624331 -19.5492184168 # SOLV-783-TIP3-H1-HT + 2780 783 18 0.417 -0.7885077919 3.1507651270 -19.1942550461 # SOLV-783-TIP3-H2-HT + 2781 784 60 -0.834 12.8246933962 9.6572835475 -22.7077022770 # SOLV-784-TIP3-OH2-OT + 2782 784 18 0.417 13.0809262492 10.5787942547 -22.5048085392 # SOLV-784-TIP3-H1-HT + 2783 784 18 0.417 13.6612216356 9.1804441961 -22.5491251436 # SOLV-784-TIP3-H2-HT + 2784 785 60 -0.834 -4.3408703719 6.5239586522 -10.1206540329 # SOLV-785-TIP3-OH2-OT + 2785 785 18 0.417 -4.9038535340 6.6713557911 -10.9118162465 # SOLV-785-TIP3-H1-HT + 2786 785 18 0.417 -4.2033017640 5.5610840033 -10.1456540164 # SOLV-785-TIP3-H2-HT + 2787 786 60 -0.834 -4.4952325093 9.1924661981 -13.4311874495 # SOLV-786-TIP3-OH2-OT + 2788 786 18 0.417 -3.5544492770 9.0720884293 -13.2417228297 # SOLV-786-TIP3-H1-HT + 2789 786 18 0.417 -4.7344636712 9.8911322475 -12.7988791040 # SOLV-786-TIP3-H2-HT + 2790 787 60 -0.834 13.7300491391 9.8945054704 -7.2657124919 # SOLV-787-TIP3-OH2-OT + 2791 787 18 0.417 13.5614532998 8.9310942955 -7.3273952097 # SOLV-787-TIP3-H1-HT + 2792 787 18 0.417 12.8202456183 10.1967105001 -7.0371013750 # SOLV-787-TIP3-H2-HT + 2793 788 60 -0.834 4.5735719629 9.3386139750 -8.8226229354 # SOLV-788-TIP3-OH2-OT + 2794 788 18 0.417 4.5090998386 10.1285189013 -8.2426000938 # SOLV-788-TIP3-H1-HT + 2795 788 18 0.417 3.7386222290 8.8731481819 -8.5981942854 # SOLV-788-TIP3-H2-HT + 2796 789 60 -0.834 5.3169181053 12.7309840590 -18.9455183612 # SOLV-789-TIP3-OH2-OT + 2797 789 18 0.417 5.1041612401 12.9105680528 -19.8773294762 # SOLV-789-TIP3-H1-HT + 2798 789 18 0.417 5.0995106816 13.5867376534 -18.5221755379 # SOLV-789-TIP3-H2-HT + 2799 790 60 -0.834 -1.3184422217 11.7665765730 -16.9511959019 # SOLV-790-TIP3-OH2-OT + 2800 790 18 0.417 -1.1465151473 11.4330500289 -16.0420538771 # SOLV-790-TIP3-H1-HT + 2801 790 18 0.417 -1.8150121112 11.0298220252 -17.3445074803 # SOLV-790-TIP3-H2-HT + 2802 791 60 -0.834 7.9015591207 12.3352367206 -21.9026936905 # SOLV-791-TIP3-OH2-OT + 2803 791 18 0.417 8.5134270365 11.7614457710 -22.4151705093 # SOLV-791-TIP3-H1-HT + 2804 791 18 0.417 8.1779840662 12.1466602103 -20.9871774777 # SOLV-791-TIP3-H2-HT + 2805 792 60 -0.834 8.0033087651 12.2449966148 -19.1256362901 # SOLV-792-TIP3-OH2-OT + 2806 792 18 0.417 7.0376113255 12.3211521640 -18.9786061774 # SOLV-792-TIP3-H1-HT + 2807 792 18 0.417 8.2627883144 11.7000620222 -18.3615953021 # SOLV-792-TIP3-H2-HT + 2808 793 60 -0.834 -2.0928658577 7.7723065154 -9.1452465032 # SOLV-793-TIP3-OH2-OT + 2809 793 18 0.417 -2.1046582840 7.3261781464 -8.2781341755 # SOLV-793-TIP3-H1-HT + 2810 793 18 0.417 -2.9221531977 7.4280019978 -9.5436736264 # SOLV-793-TIP3-H2-HT + 2811 794 60 -0.834 0.5641231642 -3.9855811925 -13.1040644413 # SOLV-794-TIP3-OH2-OT + 2812 794 18 0.417 -0.2317330726 -4.0220669725 -13.6748358862 # SOLV-794-TIP3-H1-HT + 2813 794 18 0.417 0.3004481449 -3.2562835513 -12.5055419461 # SOLV-794-TIP3-H2-HT + 2814 795 60 -0.834 5.1730228838 -4.1614080117 -9.7104424961 # SOLV-795-TIP3-OH2-OT + 2815 795 18 0.417 5.2328654913 -4.4060116036 -8.7688436764 # SOLV-795-TIP3-H1-HT + 2816 795 18 0.417 4.1958320460 -4.2013816031 -9.7825016599 # SOLV-795-TIP3-H2-HT + 2817 796 60 -0.834 8.4210392727 -0.4678575144 -8.9474862704 # SOLV-796-TIP3-OH2-OT + 2818 796 18 0.417 7.7498351573 -0.4511513949 -8.2324459276 # SOLV-796-TIP3-H1-HT + 2819 796 18 0.417 8.5561710792 0.4896940007 -9.1175386413 # SOLV-796-TIP3-H2-HT + 2820 797 60 -0.834 9.3069625396 4.2471942859 -23.0777010566 # SOLV-797-TIP3-OH2-OT + 2821 797 18 0.417 9.3587249994 3.6932335221 -23.8763061665 # SOLV-797-TIP3-H1-HT + 2822 797 18 0.417 10.1986193317 4.6368510403 -23.0606501427 # SOLV-797-TIP3-H2-HT + 2823 798 60 -0.834 5.1783289366 -1.5135218739 -22.4832195699 # SOLV-798-TIP3-OH2-OT + 2824 798 18 0.417 4.5105237484 -1.7511671139 -21.8196436237 # SOLV-798-TIP3-H1-HT + 2825 798 18 0.417 4.8139639148 -1.9340371774 -23.2843258695 # SOLV-798-TIP3-H2-HT + 2826 799 60 -0.834 0.6078468893 1.2013052628 -11.8375132101 # SOLV-799-TIP3-OH2-OT + 2827 799 18 0.417 0.5953529138 1.3590635835 -10.8588174039 # SOLV-799-TIP3-H1-HT + 2828 799 18 0.417 0.5693279260 2.1211275428 -12.1651192564 # SOLV-799-TIP3-H2-HT + 2829 800 60 -0.834 0.6690991535 1.2282572859 -16.9516727582 # SOLV-800-TIP3-OH2-OT + 2830 800 18 0.417 -0.2976580277 1.0934494383 -17.0587516517 # SOLV-800-TIP3-H1-HT + 2831 800 18 0.417 0.9712163665 0.9509783148 -17.8463099264 # SOLV-800-TIP3-H2-HT + 2832 801 60 -0.834 6.0960209165 1.5402688295 -18.2067836063 # SOLV-801-TIP3-OH2-OT + 2833 801 18 0.417 5.8706695432 2.4235996211 -18.5737204042 # SOLV-801-TIP3-H1-HT + 2834 801 18 0.417 6.7986608888 1.2457682066 -18.8205413775 # SOLV-801-TIP3-H2-HT + 2835 802 60 -0.834 5.2243622971 1.9067407085 -7.0766058366 # SOLV-802-TIP3-OH2-OT + 2836 802 18 0.417 4.8972862013 1.1223787610 -6.5973773576 # SOLV-802-TIP3-H1-HT + 2837 802 18 0.417 6.0527989045 2.1132841754 -6.6184432290 # SOLV-802-TIP3-H2-HT + 2838 803 60 -0.834 7.0182531786 0.9751290947 -15.6312928550 # SOLV-803-TIP3-OH2-OT + 2839 803 18 0.417 6.6141671877 1.4617614194 -16.3801295609 # SOLV-803-TIP3-H1-HT + 2840 803 18 0.417 7.4461239391 0.2587721689 -16.1444136968 # SOLV-803-TIP3-H2-HT + 2841 804 60 -0.834 2.1427588312 -1.8228918476 -23.4989664026 # SOLV-804-TIP3-OH2-OT + 2842 804 18 0.417 1.5839721612 -1.6940789760 -22.7144775475 # SOLV-804-TIP3-H1-HT + 2843 804 18 0.417 1.5616956623 -1.4963793335 -24.2148166038 # SOLV-804-TIP3-H2-HT + 2844 805 60 -0.834 -5.0134657986 -1.7709153149 -16.2949602453 # SOLV-805-TIP3-OH2-OT + 2845 805 18 0.417 -4.4494764606 -1.6498134697 -15.5043651776 # SOLV-805-TIP3-H1-HT + 2846 805 18 0.417 -4.3732399535 -1.9255705175 -17.0009524245 # SOLV-805-TIP3-H2-HT + 2847 806 60 -0.834 -4.3122196798 -0.7597325272 -20.9823540000 # SOLV-806-TIP3-OH2-OT + 2848 806 18 0.417 -3.5475950126 -0.3329817708 -21.4264762105 # SOLV-806-TIP3-H1-HT + 2849 806 18 0.417 -4.8472676963 0.0297884459 -20.7690182061 # SOLV-806-TIP3-H2-HT + 2850 807 60 -0.834 6.1797352807 2.6005324737 -11.1073676269 # SOLV-807-TIP3-OH2-OT + 2851 807 18 0.417 6.6567109915 2.0019589156 -11.7269242987 # SOLV-807-TIP3-H1-HT + 2852 807 18 0.417 5.6691112758 1.9447583778 -10.5930924503 # SOLV-807-TIP3-H2-HT + 2853 808 60 -0.834 3.5627916107 -1.4063087588 -16.1265731493 # SOLV-808-TIP3-OH2-OT + 2854 808 18 0.417 2.6835859438 -1.3671645378 -15.7053396022 # SOLV-808-TIP3-H1-HT + 2855 808 18 0.417 4.1063158190 -1.8158191652 -15.4218555637 # SOLV-808-TIP3-H2-HT + 2856 809 60 -0.834 -1.9116731578 0.3923081503 -17.2555688831 # SOLV-809-TIP3-OH2-OT + 2857 809 18 0.417 -2.7123077184 0.6598429680 -17.7648009498 # SOLV-809-TIP3-H1-HT + 2858 809 18 0.417 -1.7195774273 -0.5033788666 -17.5958893380 # SOLV-809-TIP3-H2-HT + 2859 810 60 -0.834 1.3541308806 0.2973644406 -19.3917001125 # SOLV-810-TIP3-OH2-OT + 2860 810 18 0.417 2.3294928239 0.3133496369 -19.2898311543 # SOLV-810-TIP3-H1-HT + 2861 810 18 0.417 1.2049048956 0.8200133343 -20.2131151782 # SOLV-810-TIP3-H2-HT + 2862 811 60 -0.834 7.6937742924 -1.8754546956 -12.9141224398 # SOLV-811-TIP3-OH2-OT + 2863 811 18 0.417 7.2669377208 -1.8980224757 -12.0238806510 # SOLV-811-TIP3-H1-HT + 2864 811 18 0.417 6.9736366535 -2.2335349552 -13.4580177486 # SOLV-811-TIP3-H2-HT + 2865 812 60 -0.834 0.6584053147 1.4187600809 -21.7518794101 # SOLV-812-TIP3-OH2-OT + 2866 812 18 0.417 -0.0787763582 1.3636825196 -22.3717297834 # SOLV-812-TIP3-H1-HT + 2867 812 18 0.417 1.3669484265 1.8406978983 -22.2820206966 # SOLV-812-TIP3-H2-HT + 2868 813 60 -0.834 10.6773974809 13.4977798187 -6.5793304356 # SOLV-813-TIP3-OH2-OT + 2869 813 18 0.417 10.9751769273 13.8967545908 -7.4142604648 # SOLV-813-TIP3-H1-HT + 2870 813 18 0.417 11.4684554084 13.6970615988 -6.0192757249 # SOLV-813-TIP3-H2-HT + 2871 814 60 -0.834 -1.5753075876 6.3315639327 -6.7759609261 # SOLV-814-TIP3-OH2-OT + 2872 814 18 0.417 -0.8380433968 5.7555458266 -6.5283591677 # SOLV-814-TIP3-H1-HT + 2873 814 18 0.417 -2.2565816490 6.0968484889 -6.1128986987 # SOLV-814-TIP3-H2-HT + 2874 815 60 -0.834 4.3870842896 1.6119049810 -14.1782227092 # SOLV-815-TIP3-OH2-OT + 2875 815 18 0.417 5.1503394696 1.1798341182 -14.5935652742 # SOLV-815-TIP3-H1-HT + 2876 815 18 0.417 4.1503057131 0.9821636259 -13.4717441927 # SOLV-815-TIP3-H2-HT + 2877 816 60 -0.834 -0.8016015448 -2.2646055156 -17.5601709286 # SOLV-816-TIP3-OH2-OT + 2878 816 18 0.417 -1.3626747150 -3.0416912313 -17.3334551848 # SOLV-816-TIP3-H1-HT + 2879 816 18 0.417 -0.3057115247 -2.6159024710 -18.3095294004 # SOLV-816-TIP3-H2-HT + 2880 817 60 -0.834 3.2348861614 0.1399106280 -11.8086297012 # SOLV-817-TIP3-OH2-OT + 2881 817 18 0.417 2.4058111200 0.6408194400 -11.7183868399 # SOLV-817-TIP3-H1-HT + 2882 817 18 0.417 3.7622967334 0.4316549403 -11.0328391417 # SOLV-817-TIP3-H2-HT + 2883 818 60 -0.834 3.6857997343 6.0140646994 -20.0203550861 # SOLV-818-TIP3-OH2-OT + 2884 818 18 0.417 2.9291799048 5.5938833332 -20.4811448774 # SOLV-818-TIP3-H1-HT + 2885 818 18 0.417 3.2705777065 6.2230073267 -19.1501094297 # SOLV-818-TIP3-H2-HT + 2886 819 60 -0.834 10.8758009450 5.3964373818 -11.5324370302 # SOLV-819-TIP3-OH2-OT + 2887 819 18 0.417 11.4168570596 5.9935992393 -12.0857623509 # SOLV-819-TIP3-H1-HT + 2888 819 18 0.417 10.0771949866 5.2628895409 -12.0844541329 # SOLV-819-TIP3-H2-HT + 2889 820 60 -0.834 7.8730990911 -1.2940762818 -21.6735967694 # SOLV-820-TIP3-OH2-OT + 2890 820 18 0.417 6.9713662929 -1.3307624546 -22.0576944868 # SOLV-820-TIP3-H1-HT + 2891 820 18 0.417 7.8846358546 -0.4152991047 -21.2471345064 # SOLV-820-TIP3-H2-HT + 2892 821 60 -0.834 5.1012212934 6.3224421140 -8.8588937758 # SOLV-821-TIP3-OH2-OT + 2893 821 18 0.417 5.5530678571 5.9902043565 -8.0724196487 # SOLV-821-TIP3-H1-HT + 2894 821 18 0.417 4.9956056347 7.2645432203 -8.6614989209 # SOLV-821-TIP3-H2-HT + 2895 822 60 -0.834 8.1472137634 0.9019813987 -20.0206151499 # SOLV-822-TIP3-OH2-OT + 2896 822 18 0.417 9.0453472823 0.7976481097 -19.6521101915 # SOLV-822-TIP3-H1-HT + 2897 822 18 0.417 8.1596437893 1.8138485856 -20.3744555139 # SOLV-822-TIP3-H2-HT + 2898 823 60 -0.834 -0.9796595543 5.5514289523 -14.4419451050 # SOLV-823-TIP3-OH2-OT + 2899 823 18 0.417 -0.4245873063 5.4184700770 -15.2398474425 # SOLV-823-TIP3-H1-HT + 2900 823 18 0.417 -0.5851919679 4.9031442338 -13.8378671045 # SOLV-823-TIP3-H2-HT + 2901 824 60 -0.834 5.7956435853 7.5720069495 -20.7903588285 # SOLV-824-TIP3-OH2-OT + 2902 824 18 0.417 5.4104823152 8.4704642161 -20.6638437193 # SOLV-824-TIP3-H1-HT + 2903 824 18 0.417 5.0399250841 7.0000737123 -20.5383513974 # SOLV-824-TIP3-H2-HT + 2904 825 60 -0.834 -4.0230191229 3.7225877076 -9.5028830280 # SOLV-825-TIP3-OH2-OT + 2905 825 18 0.417 -4.1466884295 2.9227899515 -8.9760845217 # SOLV-825-TIP3-H1-HT + 2906 825 18 0.417 -4.7654801503 3.6320977826 -10.1393570883 # SOLV-825-TIP3-H2-HT + 2907 826 60 -0.834 3.0219806190 3.6827472161 -6.9471965249 # SOLV-826-TIP3-OH2-OT + 2908 826 18 0.417 2.9038920651 3.4648134403 -7.8821880905 # SOLV-826-TIP3-H1-HT + 2909 826 18 0.417 3.8733314859 3.2401807204 -6.7734291018 # SOLV-826-TIP3-H2-HT + 2910 827 60 -0.834 7.2855718096 8.9025775772 -8.8856561567 # SOLV-827-TIP3-OH2-OT + 2911 827 18 0.417 6.3334155011 9.0997514495 -8.9823080247 # SOLV-827-TIP3-H1-HT + 2912 827 18 0.417 7.4142137980 9.1376832101 -7.9373358757 # SOLV-827-TIP3-H2-HT + 2913 828 60 -0.834 12.8632125567 1.3717777386 -20.4329331113 # SOLV-828-TIP3-OH2-OT + 2914 828 18 0.417 12.3402247427 1.2099088924 -21.2528578068 # SOLV-828-TIP3-H1-HT + 2915 828 18 0.417 13.0862842738 2.3136346385 -20.6115178393 # SOLV-828-TIP3-H2-HT + 2916 829 60 -0.834 13.3131455591 7.1193177668 -7.6488487912 # SOLV-829-TIP3-OH2-OT + 2917 829 18 0.417 12.3754469595 7.1011537407 -7.9428074306 # SOLV-829-TIP3-H1-HT + 2918 829 18 0.417 13.7437337082 6.8474268267 -8.4856838488 # SOLV-829-TIP3-H2-HT + 2919 830 60 -0.834 11.6052068485 9.8308179193 -20.0208072194 # SOLV-830-TIP3-OH2-OT + 2920 830 18 0.417 10.9835124559 9.1930370245 -19.6395424873 # SOLV-830-TIP3-H1-HT + 2921 830 18 0.417 11.6950449076 9.5272420193 -20.9381594217 # SOLV-830-TIP3-H2-HT + 2922 831 60 -0.834 8.7043967752 4.8113488368 -13.3201301772 # SOLV-831-TIP3-OH2-OT + 2923 831 18 0.417 7.7375876794 4.7049917180 -13.3824749266 # SOLV-831-TIP3-H1-HT + 2924 831 18 0.417 9.0120024624 3.9963935846 -13.7625558612 # SOLV-831-TIP3-H2-HT + 2925 832 60 -0.834 1.4096389889 9.0508829758 -16.8205652152 # SOLV-832-TIP3-OH2-OT + 2926 832 18 0.417 1.6602528833 9.9397582912 -17.1369536440 # SOLV-832-TIP3-H1-HT + 2927 832 18 0.417 0.4491535614 9.0980979923 -16.8672186738 # SOLV-832-TIP3-H2-HT + 2928 833 60 -0.834 -2.7931865225 3.5637741732 -21.9664946443 # SOLV-833-TIP3-OH2-OT + 2929 833 18 0.417 -2.3861788445 4.3259913240 -21.5081100054 # SOLV-833-TIP3-H1-HT + 2930 833 18 0.417 -3.7440259144 3.7239469751 -21.7952465984 # SOLV-833-TIP3-H2-HT + 2931 834 60 -0.834 2.2875918252 6.6295018857 -17.7783639557 # SOLV-834-TIP3-OH2-OT + 2932 834 18 0.417 2.1026907625 7.5128091148 -17.3989477292 # SOLV-834-TIP3-H1-HT + 2933 834 18 0.417 1.7212646665 6.0607324786 -17.2217985526 # SOLV-834-TIP3-H2-HT + 2934 835 60 -0.834 3.2602305491 10.7614441606 -11.0367245582 # SOLV-835-TIP3-OH2-OT + 2935 835 18 0.417 3.8505098309 11.4928344159 -11.3252308870 # SOLV-835-TIP3-H1-HT + 2936 835 18 0.417 3.8573790662 10.2718041479 -10.4426687744 # SOLV-835-TIP3-H2-HT + 2937 836 60 -0.834 1.2892197162 11.7923255432 -17.8473186683 # SOLV-836-TIP3-OH2-OT + 2938 836 18 0.417 0.3520287233 11.9205358793 -17.5948266462 # SOLV-836-TIP3-H1-HT + 2939 836 18 0.417 1.6963124235 12.6049309054 -17.4682424195 # SOLV-836-TIP3-H2-HT + 2940 837 60 -0.834 6.3209530581 6.7810349434 -11.2463468736 # SOLV-837-TIP3-OH2-OT + 2941 837 18 0.417 5.8917699650 6.5759984444 -10.3864352326 # SOLV-837-TIP3-H1-HT + 2942 837 18 0.417 7.1309036484 6.2593961284 -11.1605330467 # SOLV-837-TIP3-H2-HT + 2943 838 60 -0.834 9.2205799008 7.8517938527 -22.4408788284 # SOLV-838-TIP3-OH2-OT + 2944 838 18 0.417 9.3961547288 7.4310774171 -21.5721825352 # SOLV-838-TIP3-H1-HT + 2945 838 18 0.417 8.2905243350 7.5904477668 -22.6089596474 # SOLV-838-TIP3-H2-HT + 2946 839 60 -0.834 9.3769123341 11.2206419916 -9.1233083713 # SOLV-839-TIP3-OH2-OT + 2947 839 18 0.417 8.5255598523 10.8971848864 -9.4770337679 # SOLV-839-TIP3-H1-HT + 2948 839 18 0.417 9.5032572080 12.0391578711 -9.6473857254 # SOLV-839-TIP3-H2-HT + 2949 840 60 -0.834 13.5592503352 12.2742796284 -22.0799869930 # SOLV-840-TIP3-OH2-OT + 2950 840 18 0.417 14.1282669673 13.0440494179 -21.8858391387 # SOLV-840-TIP3-H1-HT + 2951 840 18 0.417 12.6875697213 12.6671318845 -21.8579236352 # SOLV-840-TIP3-H2-HT + 2952 841 60 -0.834 10.0367907981 6.4722129567 -20.1046520500 # SOLV-841-TIP3-OH2-OT + 2953 841 18 0.417 9.6415896784 5.7461856461 -19.5844776409 # SOLV-841-TIP3-H1-HT + 2954 841 18 0.417 10.9830519693 6.3237224395 -19.9169128210 # SOLV-841-TIP3-H2-HT + 2955 842 60 -0.834 -2.8156113459 10.4831047137 -11.2580837176 # SOLV-842-TIP3-OH2-OT + 2956 842 18 0.417 -2.4428040310 9.7112925227 -10.8076191321 # SOLV-842-TIP3-H1-HT + 2957 842 18 0.417 -2.7103444520 11.1780787415 -10.5899062303 # SOLV-842-TIP3-H2-HT + 2958 843 60 -0.834 3.6080599545 8.6312745360 -23.2218584034 # SOLV-843-TIP3-OH2-OT + 2959 843 18 0.417 2.8339643986 8.5039252624 -23.7829717867 # SOLV-843-TIP3-H1-HT + 2960 843 18 0.417 3.2027010687 8.5181740333 -22.3433235829 # SOLV-843-TIP3-H2-HT + 2961 844 60 -0.834 1.7304466260 8.5323211317 -21.0626764992 # SOLV-844-TIP3-OH2-OT + 2962 844 18 0.417 2.1673345477 8.0983093321 -20.3163970971 # SOLV-844-TIP3-H1-HT + 2963 844 18 0.417 1.8446391774 9.4805212135 -20.8348860748 # SOLV-844-TIP3-H2-HT + 2964 845 60 -0.834 -1.8285069826 5.7362219518 -20.5597212478 # SOLV-845-TIP3-OH2-OT + 2965 845 18 0.417 -2.5782395768 6.1645231481 -20.0951043316 # SOLV-845-TIP3-H1-HT + 2966 845 18 0.417 -1.4298596859 6.5201436559 -20.9917113189 # SOLV-845-TIP3-H2-HT + 2967 846 60 -0.834 6.4880015671 -1.7958387277 -10.4711905173 # SOLV-846-TIP3-OH2-OT + 2968 846 18 0.417 7.1585733878 -1.5543092545 -9.8010748269 # SOLV-846-TIP3-H1-HT + 2969 846 18 0.417 6.0794071484 -2.6018586466 -10.0939744604 # SOLV-846-TIP3-H2-HT + 2970 847 60 -0.834 7.1182883019 -2.4187240093 -19.1058313825 # SOLV-847-TIP3-OH2-OT + 2971 847 18 0.417 7.2930735652 -1.9715344813 -19.9571741089 # SOLV-847-TIP3-H1-HT + 2972 847 18 0.417 7.5671814122 -1.8176201518 -18.4714305608 # SOLV-847-TIP3-H2-HT + 2973 848 60 -0.834 4.7050845116 10.0486504506 -20.5486333441 # SOLV-848-TIP3-OH2-OT + 2974 848 18 0.417 3.8111382020 10.4276334951 -20.4425716101 # SOLV-848-TIP3-H1-HT + 2975 848 18 0.417 5.2408619910 10.8500481699 -20.5928504387 # SOLV-848-TIP3-H2-HT + 2976 849 60 -0.834 3.9529755585 -0.1629117915 -18.5789293251 # SOLV-849-TIP3-OH2-OT + 2977 849 18 0.417 4.7161552380 0.4406788063 -18.4403626541 # SOLV-849-TIP3-H1-HT + 2978 849 18 0.417 3.8194453015 -0.4979134048 -17.6650680918 # SOLV-849-TIP3-H2-HT + 2979 850 60 -0.834 4.8699889273 0.7076457701 -9.6388438870 # SOLV-850-TIP3-OH2-OT + 2980 850 18 0.417 4.9858812289 1.0908859663 -8.7440183236 # SOLV-850-TIP3-H1-HT + 2981 850 18 0.417 5.3712672163 -0.1245194510 -9.5719180412 # SOLV-850-TIP3-H2-HT + 2982 851 60 -0.834 4.7970251748 -3.4379445648 -17.9785592314 # SOLV-851-TIP3-OH2-OT + 2983 851 18 0.417 4.6691282097 -2.8026599513 -17.2493967770 # SOLV-851-TIP3-H1-HT + 2984 851 18 0.417 5.6627199184 -3.1265136295 -18.3345254871 # SOLV-851-TIP3-H2-HT + 2985 852 60 -0.834 2.2008050362 11.1493097073 -20.3675133427 # SOLV-852-TIP3-OH2-OT + 2986 852 18 0.417 2.1687883481 11.9931614683 -20.8638340616 # SOLV-852-TIP3-H1-HT + 2987 852 18 0.417 1.9006513254 11.4326298305 -19.4738120882 # SOLV-852-TIP3-H2-HT + 2988 853 60 -0.834 0.7570365995 -1.9471003627 -20.9521154005 # SOLV-853-TIP3-OH2-OT + 2989 853 18 0.417 0.6641980259 -1.1389122831 -20.4108532653 # SOLV-853-TIP3-H1-HT + 2990 853 18 0.417 1.6736858756 -2.1941490218 -20.7107685633 # SOLV-853-TIP3-H2-HT + 2991 854 60 -0.834 10.7181757499 -1.8704494331 -8.5916229062 # SOLV-854-TIP3-OH2-OT + 2992 854 18 0.417 9.9371178614 -1.2775102407 -8.5372984889 # SOLV-854-TIP3-H1-HT + 2993 854 18 0.417 10.6941965059 -2.0846063338 -9.5354378682 # SOLV-854-TIP3-H2-HT + 2994 855 60 -0.834 9.4518093341 2.3467657858 -14.6193521215 # SOLV-855-TIP3-OH2-OT + 2995 855 18 0.417 8.5823336824 1.9391804730 -14.7659712455 # SOLV-855-TIP3-H1-HT + 2996 855 18 0.417 9.8913589978 1.6827231135 -14.0461909318 # SOLV-855-TIP3-H2-HT + 2997 856 60 -0.834 -0.8663056242 7.8748334190 -22.0973959515 # SOLV-856-TIP3-OH2-OT + 2998 856 18 0.417 -0.1022679136 8.3396316664 -21.7000820523 # SOLV-856-TIP3-H1-HT + 2999 856 18 0.417 -0.3872840178 7.3151792302 -22.7365238062 # SOLV-856-TIP3-H2-HT + 3000 857 60 -0.834 -2.7208405353 0.9012333938 -22.5697997628 # SOLV-857-TIP3-OH2-OT + 3001 857 18 0.417 -2.6388107161 1.8395234233 -22.2832489813 # SOLV-857-TIP3-H1-HT + 3002 857 18 0.417 -3.2114059609 1.0208798113 -23.3988231508 # SOLV-857-TIP3-H2-HT + 3003 858 60 -0.834 10.7314600146 11.8663337457 -12.9544335085 # SOLV-858-TIP3-OH2-OT + 3004 858 18 0.417 10.5822007378 12.5608333306 -13.6336096853 # SOLV-858-TIP3-H1-HT + 3005 858 18 0.417 11.7017425770 11.9555611964 -12.8251149872 # SOLV-858-TIP3-H2-HT + 3006 859 60 -0.834 -1.9432961976 -4.1883624615 -14.2469642703 # SOLV-859-TIP3-OH2-OT + 3007 859 18 0.417 -2.0391514969 -4.2673044308 -15.2208348196 # SOLV-859-TIP3-H1-HT + 3008 859 18 0.417 -2.3338174121 -5.0319470044 -13.9428109406 # SOLV-859-TIP3-H2-HT + 3009 860 60 -0.834 -3.1336373249 9.6968698042 -18.2566386081 # SOLV-860-TIP3-OH2-OT + 3010 860 18 0.417 -3.7520026920 9.9359234709 -17.5516661567 # SOLV-860-TIP3-H1-HT + 3011 860 18 0.417 -3.2956414794 10.3989283135 -18.9336276744 # SOLV-860-TIP3-H2-HT + 3012 861 60 -0.834 -3.6859106492 12.4230283003 -6.5354581720 # SOLV-861-TIP3-OH2-OT + 3013 861 18 0.417 -3.4790748426 12.0225985061 -5.6837953254 # SOLV-861-TIP3-H1-HT + 3014 861 18 0.417 -4.1934286543 11.6977126924 -6.9600681463 # SOLV-861-TIP3-H2-HT + 3015 862 60 -0.834 5.5112043747 10.6604311410 -23.5918989780 # SOLV-862-TIP3-OH2-OT + 3016 862 18 0.417 4.8133892486 9.9757956201 -23.4854792766 # SOLV-862-TIP3-H1-HT + 3017 862 18 0.417 6.3038474351 10.1077923253 -23.5522024603 # SOLV-862-TIP3-H2-HT + 3018 863 60 -0.834 7.4016905613 9.4276672109 -6.2386696107 # SOLV-863-TIP3-OH2-OT + 3019 863 18 0.417 7.0592242567 8.6956021913 -5.6803127586 # SOLV-863-TIP3-H1-HT + 3020 863 18 0.417 8.1131931742 9.7818368311 -5.6676222777 # SOLV-863-TIP3-H2-HT + 3021 864 60 -0.834 9.5329267825 10.4597222330 -23.0845091111 # SOLV-864-TIP3-OH2-OT + 3022 864 18 0.417 9.3364097995 9.5416611724 -22.8015412769 # SOLV-864-TIP3-H1-HT + 3023 864 18 0.417 10.4588508558 10.3751878639 -23.3320186342 # SOLV-864-TIP3-H2-HT + 3024 865 60 -0.834 0.7883983740 5.9939872501 -23.4178420153 # SOLV-865-TIP3-OH2-OT + 3025 865 18 0.417 1.0335454061 5.7766616932 -22.5003803757 # SOLV-865-TIP3-H1-HT + 3026 865 18 0.417 1.2147877272 5.2525485167 -23.8855806497 # SOLV-865-TIP3-H2-HT + 3027 866 60 -0.834 2.3517663849 6.2869822276 -6.1232568868 # SOLV-866-TIP3-OH2-OT + 3028 866 18 0.417 2.5441548502 6.7346132990 -6.9659318625 # SOLV-866-TIP3-H1-HT + 3029 866 18 0.417 2.6888896931 5.3820203571 -6.2956826005 # SOLV-866-TIP3-H2-HT + 3030 867 60 -0.834 6.7044076386 7.3634303093 -23.4912357631 # SOLV-867-TIP3-OH2-OT + 3031 867 18 0.417 6.1519287364 7.4533240348 -22.6860042368 # SOLV-867-TIP3-H1-HT + 3032 867 18 0.417 6.0750119978 7.0374867024 -24.1386055404 # SOLV-867-TIP3-H2-HT + 3033 868 60 -0.834 8.4607826257 6.4231127876 -8.8738418664 # SOLV-868-TIP3-OH2-OT + 3034 868 18 0.417 9.4066075769 6.6763147982 -8.8593095242 # SOLV-868-TIP3-H1-HT + 3035 868 18 0.417 8.0368618794 7.3061661877 -8.9180211736 # SOLV-868-TIP3-H2-HT + 3036 869 60 -0.834 1.5688719641 4.6764515363 -21.1435382311 # SOLV-869-TIP3-OH2-OT + 3037 869 18 0.417 1.0740631346 4.2637163611 -20.4075142218 # SOLV-869-TIP3-H1-HT + 3038 869 18 0.417 1.9424468454 3.8990745741 -21.6123821794 # SOLV-869-TIP3-H2-HT + 3039 870 60 -0.834 0.7140782200 2.0793405596 -9.3227478265 # SOLV-870-TIP3-OH2-OT + 3040 870 18 0.417 0.0906652556 2.7674055082 -9.0243915579 # SOLV-870-TIP3-H1-HT + 3041 870 18 0.417 1.5105217186 2.6164105332 -9.5528851964 # SOLV-870-TIP3-H2-HT + 3042 871 60 -0.834 2.7533081023 2.8199645224 -22.8345331708 # SOLV-871-TIP3-OH2-OT + 3043 871 18 0.417 2.7892331226 2.7714977500 -23.8077980097 # SOLV-871-TIP3-H1-HT + 3044 871 18 0.417 3.7110196236 2.7219400757 -22.6152917912 # SOLV-871-TIP3-H2-HT + 3045 872 60 -0.834 6.5785142392 4.9482842871 -5.1915067240 # SOLV-872-TIP3-OH2-OT + 3046 872 18 0.417 7.2064974224 4.5196440577 -5.7849689212 # SOLV-872-TIP3-H1-HT + 3047 872 18 0.417 6.9942953056 4.8050808079 -4.3097658605 # SOLV-872-TIP3-H2-HT + 3048 873 60 -0.834 11.9701156669 5.0967428634 -23.5338434911 # SOLV-873-TIP3-OH2-OT + 3049 873 18 0.417 12.2102005266 4.9295544710 -24.4545697840 # SOLV-873-TIP3-H1-HT + 3050 873 18 0.417 11.7812882860 6.0462106342 -23.5395142002 # SOLV-873-TIP3-H2-HT + 3051 874 60 -0.834 1.6370799067 -0.2054274386 -7.9233992424 # SOLV-874-TIP3-OH2-OT + 3052 874 18 0.417 1.7036930320 -0.8749004055 -8.6320853328 # SOLV-874-TIP3-H1-HT + 3053 874 18 0.417 1.2376164675 0.5493687120 -8.4017781805 # SOLV-874-TIP3-H2-HT + 3054 875 60 -0.834 1.8283250918 -1.8395705403 -10.2013894641 # SOLV-875-TIP3-OH2-OT + 3055 875 18 0.417 2.4072411099 -1.3575196147 -10.8222767263 # SOLV-875-TIP3-H1-HT + 3056 875 18 0.417 0.9722757632 -1.8433714414 -10.6752871512 # SOLV-875-TIP3-H2-HT + 3057 876 60 -0.834 2.9813539007 3.4928329528 -9.9320531440 # SOLV-876-TIP3-OH2-OT + 3058 876 18 0.417 3.9428164259 3.5039526011 -10.0552043213 # SOLV-876-TIP3-H1-HT + 3059 876 18 0.417 2.7226703032 4.3161604279 -10.3985338281 # SOLV-876-TIP3-H2-HT + 3060 877 60 -0.834 8.7340915862 4.1225769753 -7.4625205910 # SOLV-877-TIP3-OH2-OT + 3061 877 18 0.417 8.5341060898 4.9634568188 -7.9283466833 # SOLV-877-TIP3-H1-HT + 3062 877 18 0.417 9.7076035904 4.2109210071 -7.3768243090 # SOLV-877-TIP3-H2-HT + 3063 878 60 -0.834 2.4567830047 -4.5636647807 -10.1042586062 # SOLV-878-TIP3-OH2-OT + 3064 878 18 0.417 2.1596820368 -3.6309154572 -10.1146468154 # SOLV-878-TIP3-H1-HT + 3065 878 18 0.417 1.6783869969 -5.0386901893 -10.4586070632 # SOLV-878-TIP3-H2-HT + 3066 879 60 -0.834 3.8444339471 -0.4580630955 -6.3541038902 # SOLV-879-TIP3-OH2-OT + 3067 879 18 0.417 3.4263574143 -1.0598673593 -5.7254168640 # SOLV-879-TIP3-H1-HT + 3068 879 18 0.417 3.0806082088 -0.2846702114 -6.9549324133 # SOLV-879-TIP3-H2-HT + 3069 880 60 -0.834 6.3587511350 -0.9995406172 -7.2901731122 # SOLV-880-TIP3-OH2-OT + 3070 880 18 0.417 5.4166677870 -0.9623937531 -7.0287374981 # SOLV-880-TIP3-H1-HT + 3071 880 18 0.417 6.8051858958 -1.1133109259 -6.4453800212 # SOLV-880-TIP3-H2-HT + 3072 881 60 -0.834 3.6026799047 -4.8084828801 -7.5766670624 # SOLV-881-TIP3-OH2-OT + 3073 881 18 0.417 3.3957958127 -5.5264486430 -6.9785996094 # SOLV-881-TIP3-H1-HT + 3074 881 18 0.417 2.9546234858 -4.9148739358 -8.2915710212 # SOLV-881-TIP3-H2-HT + 3075 882 60 -0.834 2.6337931751 13.5755823345 -21.7241064462 # SOLV-882-TIP3-OH2-OT + 3076 882 18 0.417 3.5949575458 13.3925824695 -21.7828184257 # SOLV-882-TIP3-H1-HT + 3077 882 18 0.417 2.6169999530 14.4496159947 -21.3027186459 # SOLV-882-TIP3-H2-HT + 3078 883 60 -0.834 -3.6320352000 8.2295836374 -22.3440195181 # SOLV-883-TIP3-OH2-OT + 3079 883 18 0.417 -2.6583300118 8.3074846898 -22.2463124331 # SOLV-883-TIP3-H1-HT + 3080 883 18 0.417 -3.6979568613 7.4577577236 -22.9171699052 # SOLV-883-TIP3-H2-HT + 3081 884 60 -0.834 -4.7777320982 13.2357630458 -17.2062983476 # SOLV-884-TIP3-OH2-OT + 3082 884 18 0.417 -5.4038055644 12.8797312511 -17.8769435779 # SOLV-884-TIP3-H1-HT + 3083 884 18 0.417 -4.6134494406 12.4288221197 -16.6734303363 # SOLV-884-TIP3-H2-HT + 3084 885 60 -0.834 -4.2395930673 11.0630047364 -15.6060595975 # SOLV-885-TIP3-OH2-OT + 3085 885 18 0.417 -4.6498675733 10.3639227888 -15.0642387530 # SOLV-885-TIP3-H1-HT + 3086 885 18 0.417 -3.7636142838 11.5524664557 -14.9081712692 # SOLV-885-TIP3-H2-HT + 3087 886 60 -0.834 13.3692549746 12.3492065495 -12.4034751173 # SOLV-886-TIP3-OH2-OT + 3088 886 18 0.417 13.3846923458 12.1959472876 -11.4381615366 # SOLV-886-TIP3-H1-HT + 3089 886 18 0.417 14.3104832408 12.3176608051 -12.6485242455 # SOLV-886-TIP3-H2-HT + 3090 887 60 -0.834 13.0009748442 11.7475671656 -9.6773498483 # SOLV-887-TIP3-OH2-OT + 3091 887 18 0.417 12.4122601061 11.0016781920 -9.9233383169 # SOLV-887-TIP3-H1-HT + 3092 887 18 0.417 13.4395549632 11.3666220142 -8.8978248966 # SOLV-887-TIP3-H2-HT + 3093 888 60 -0.834 11.4596058765 7.4251631312 -4.8906765126 # SOLV-888-TIP3-OH2-OT + 3094 888 18 0.417 10.6103568693 7.4561723601 -4.4124033403 # SOLV-888-TIP3-H1-HT + 3095 888 18 0.417 11.9071715736 8.2179965076 -4.5286740990 # SOLV-888-TIP3-H2-HT + 3096 889 60 -0.834 12.7448821978 5.7534152699 -19.5650004827 # SOLV-889-TIP3-OH2-OT + 3097 889 18 0.417 13.4907865238 6.3714422932 -19.4266571814 # SOLV-889-TIP3-H1-HT + 3098 889 18 0.417 12.8669814879 5.1335358699 -18.8117457521 # SOLV-889-TIP3-H2-HT + 3099 890 60 -0.834 13.1722565630 3.8291451653 -17.6283139765 # SOLV-890-TIP3-OH2-OT + 3100 890 18 0.417 12.3110835969 3.4775442010 -17.3134469922 # SOLV-890-TIP3-H1-HT + 3101 890 18 0.417 13.6759662846 3.9369496085 -16.7933076434 # SOLV-890-TIP3-H2-HT + 3102 891 60 -0.834 13.1074270888 6.7875062562 -12.4538515395 # SOLV-891-TIP3-OH2-OT + 3103 891 18 0.417 13.6581838323 6.0776669442 -12.8459316777 # SOLV-891-TIP3-H1-HT + 3104 891 18 0.417 13.3481712482 7.5620101677 -12.9949378603 # SOLV-891-TIP3-H2-HT + 3105 892 60 -0.834 11.2712047393 9.6337378473 -10.4489753181 # SOLV-892-TIP3-OH2-OT + 3106 892 18 0.417 10.5130195032 10.0461183110 -9.9899992844 # SOLV-892-TIP3-H1-HT + 3107 892 18 0.417 10.8853017534 9.4110242512 -11.3227219602 # SOLV-892-TIP3-H2-HT + 3108 893 60 -0.834 13.3721630382 3.8803691060 -21.4391549000 # SOLV-893-TIP3-OH2-OT + 3109 893 18 0.417 12.8403508378 4.1727596036 -22.2085395801 # SOLV-893-TIP3-H1-HT + 3110 893 18 0.417 13.1037276536 4.5599577595 -20.7810975027 # SOLV-893-TIP3-H2-HT + 3111 894 60 -0.834 11.6796900986 1.0834591969 -22.8568497474 # SOLV-894-TIP3-OH2-OT + 3112 894 18 0.417 11.9310899172 1.4061428793 -23.7288678812 # SOLV-894-TIP3-H1-HT + 3113 894 18 0.417 11.3603513071 0.1763414172 -23.0538851041 # SOLV-894-TIP3-H2-HT + 3114 895 60 -0.834 10.7240922761 2.6422629295 -17.0586851220 # SOLV-895-TIP3-OH2-OT + 3115 895 18 0.417 10.6670600367 1.7029307487 -17.2948416867 # SOLV-895-TIP3-H1-HT + 3116 895 18 0.417 10.3276833179 2.6481675560 -16.1580231176 # SOLV-895-TIP3-H2-HT + 3117 896 60 -0.834 -4.2909362827 4.5075802722 -13.0458293344 # SOLV-896-TIP3-OH2-OT + 3118 896 18 0.417 -4.1593870392 4.2979432845 -13.9943808078 # SOLV-896-TIP3-H1-HT + 3119 896 18 0.417 -3.3863835544 4.3379887770 -12.6912249360 # SOLV-896-TIP3-H2-HT + 3120 897 60 -0.834 11.4944615439 4.4128293582 -7.6039764990 # SOLV-897-TIP3-OH2-OT + 3121 897 18 0.417 12.0274887772 3.6015361388 -7.4896434986 # SOLV-897-TIP3-H1-HT + 3122 897 18 0.417 11.9937647252 5.0474869045 -7.0752856045 # SOLV-897-TIP3-H2-HT + 3123 898 60 -0.834 12.8498201278 2.0282542258 -7.2504391591 # SOLV-898-TIP3-OH2-OT + 3124 898 18 0.417 12.1068557172 1.6851409583 -6.7316647040 # SOLV-898-TIP3-H1-HT + 3125 898 18 0.417 13.5170431967 1.3364696646 -7.0860247903 # SOLV-898-TIP3-H2-HT + 3126 899 60 -0.834 10.7215372052 -1.4472185346 -23.1882120031 # SOLV-899-TIP3-OH2-OT + 3127 899 18 0.417 11.4444093945 -2.0207419182 -22.8483877327 # SOLV-899-TIP3-H1-HT + 3128 899 18 0.417 9.9869222053 -1.6462644967 -22.5816815861 # SOLV-899-TIP3-H2-HT + 3129 900 60 -0.834 10.6642424514 0.1521956185 -18.7833855850 # SOLV-900-TIP3-OH2-OT + 3130 900 18 0.417 10.9566583184 -0.7886831429 -18.7613410400 # SOLV-900-TIP3-H1-HT + 3131 900 18 0.417 11.4359232055 0.5681735101 -19.2086397354 # SOLV-900-TIP3-H2-HT + 3132 901 60 -0.834 10.9512720422 0.4183849729 -13.2566697339 # SOLV-901-TIP3-OH2-OT + 3133 901 18 0.417 11.9130490622 0.5526967039 -13.4125546906 # SOLV-901-TIP3-H1-HT + 3134 901 18 0.417 10.9245794444 0.6220840893 -12.2997255349 # SOLV-901-TIP3-H2-HT + 3135 902 60 -0.834 11.3000628774 1.3023586655 -10.6217079466 # SOLV-902-TIP3-OH2-OT + 3136 902 18 0.417 10.4842065052 1.5797702687 -10.1517501011 # SOLV-902-TIP3-H1-HT + 3137 902 18 0.417 11.7895645237 2.1505877212 -10.6620110270 # SOLV-902-TIP3-H2-HT + 3138 903 60 -0.834 13.8561190030 -4.3974044018 -5.0218336175 # SOLV-903-TIP3-OH2-OT + 3139 903 18 0.417 14.3169711780 -5.0339596459 -5.6099357631 # SOLV-903-TIP3-H1-HT + 3140 903 18 0.417 13.4801354003 -3.7818512956 -5.6873051637 # SOLV-903-TIP3-H2-HT + 3141 904 60 -0.834 11.2818277309 -2.5690946352 -18.7224224518 # SOLV-904-TIP3-OH2-OT + 3142 904 18 0.417 11.4287299445 -3.0067076784 -17.8564466726 # SOLV-904-TIP3-H1-HT + 3143 904 18 0.417 10.5921023535 -3.1607427430 -19.0944066756 # SOLV-904-TIP3-H2-HT + 3144 905 60 -0.834 -3.3719629379 -1.8037758483 -14.0513667096 # SOLV-905-TIP3-OH2-OT + 3145 905 18 0.417 -2.9011885474 -2.6609197991 -14.0252669693 # SOLV-905-TIP3-H1-HT + 3146 905 18 0.417 -2.6555200457 -1.1856023772 -13.8308792866 # SOLV-905-TIP3-H2-HT + 3147 906 60 -0.834 -5.2408293447 1.0478680770 -13.3146418189 # SOLV-906-TIP3-OH2-OT + 3148 906 18 0.417 -4.5003067810 1.0847186440 -13.9509674926 # SOLV-906-TIP3-H1-HT + 3149 906 18 0.417 -4.9907460929 1.7298559498 -12.6824393531 # SOLV-906-TIP3-H2-HT + 3150 907 60 -0.834 12.8398047859 -2.5195038085 -6.7338280937 # SOLV-907-TIP3-OH2-OT + 3151 907 18 0.417 12.0964422182 -1.9297082787 -6.4560313625 # SOLV-907-TIP3-H1-HT + 3152 907 18 0.417 12.4964390786 -2.8630256899 -7.5820198894 # SOLV-907-TIP3-H2-HT + 3153 908 60 -0.834 12.9385016831 -2.7223051332 -22.1322101920 # SOLV-908-TIP3-OH2-OT + 3154 908 18 0.417 13.6453038717 -3.2425281150 -22.5360201034 # SOLV-908-TIP3-H1-HT + 3155 908 18 0.417 13.4593163288 -1.9945158384 -21.7316775963 # SOLV-908-TIP3-H2-HT + 3156 909 60 -0.834 -4.6333523754 -2.7977413740 -19.1376600806 # SOLV-909-TIP3-OH2-OT + 3157 909 18 0.417 -5.5945549923 -2.7369066857 -18.9968421794 # SOLV-909-TIP3-H1-HT + 3158 909 18 0.417 -4.4598017961 -2.0198365414 -19.7052117824 # SOLV-909-TIP3-H2-HT + 3159 910 60 -0.834 10.1796085909 12.3210516118 -16.8993683998 # SOLV-910-TIP3-OH2-OT + 3160 910 18 0.417 10.9457135328 12.3066874997 -17.5041949057 # SOLV-910-TIP3-H1-HT + 3161 910 18 0.417 10.4925121968 12.8689105732 -16.1613837330 # SOLV-910-TIP3-H2-HT + 3162 911 60 -0.834 -4.6648829566 -4.1416352079 -10.8956953620 # SOLV-911-TIP3-OH2-OT + 3163 911 18 0.417 -5.2806553229 -4.0531475160 -10.1451329498 # SOLV-911-TIP3-H1-HT + 3164 911 18 0.417 -5.0474196254 -3.4721682923 -11.5034623566 # SOLV-911-TIP3-H2-HT + 3165 912 60 -0.834 0.6409219916 10.4283229319 -10.3003863297 # SOLV-912-TIP3-OH2-OT + 3166 912 18 0.417 0.3625777315 11.3434456946 -10.5141082125 # SOLV-912-TIP3-H1-HT + 3167 912 18 0.417 1.5915338887 10.5092765941 -10.5278334650 # SOLV-912-TIP3-H2-HT + 3168 913 60 -0.834 4.4937739347 11.7292341655 -7.3704131126 # SOLV-913-TIP3-OH2-OT + 3169 913 18 0.417 4.6768491063 11.4028598445 -6.4590456681 # SOLV-913-TIP3-H1-HT + 3170 913 18 0.417 5.3420079997 12.1824544839 -7.5666626106 # SOLV-913-TIP3-H2-HT + 3171 914 60 -0.834 6.8987769541 13.0372173579 -7.7882022629 # SOLV-914-TIP3-OH2-OT + 3172 914 18 0.417 7.6449225215 12.4741179843 -8.0342038289 # SOLV-914-TIP3-H1-HT + 3173 914 18 0.417 7.2373461961 13.4337064352 -6.9549223051 # SOLV-914-TIP3-H2-HT + 3174 915 60 -0.834 12.2335347157 -4.5045640947 -9.0733620304 # SOLV-915-TIP3-OH2-OT + 3175 915 18 0.417 11.3149255588 -4.4017508616 -9.3581014636 # SOLV-915-TIP3-H1-HT + 3176 915 18 0.417 12.3832867640 -5.4626627085 -9.2071865511 # SOLV-915-TIP3-H2-HT + 3177 916 60 -0.834 -2.3588116154 13.4325925696 -10.0898860255 # SOLV-916-TIP3-OH2-OT + 3178 916 18 0.417 -3.1844575068 13.8289148951 -10.4497117419 # SOLV-916-TIP3-H1-HT + 3179 916 18 0.417 -2.2021550758 14.0223251421 -9.3351956715 # SOLV-916-TIP3-H2-HT + 3180 917 60 -0.834 0.2137044742 13.0589083210 -10.9616118802 # SOLV-917-TIP3-OH2-OT + 3181 917 18 0.417 -0.7262484291 13.2204848182 -10.7253786542 # SOLV-917-TIP3-H1-HT + 3182 917 18 0.417 0.3028257555 13.5944685303 -11.7768276052 # SOLV-917-TIP3-H2-HT + 3183 918 60 -0.834 4.8610827986 12.7442033788 -12.0122100213 # SOLV-918-TIP3-OH2-OT + 3184 918 18 0.417 4.4625423618 13.2931036393 -12.7062978541 # SOLV-918-TIP3-H1-HT + 3185 918 18 0.417 5.0073830797 13.4091919478 -11.2939903018 # SOLV-918-TIP3-H2-HT + 3186 919 60 -0.834 7.2331309459 11.6712101755 -10.9283297087 # SOLV-919-TIP3-OH2-OT + 3187 919 18 0.417 6.3633207828 11.9822539581 -11.2421510052 # SOLV-919-TIP3-H1-HT + 3188 919 18 0.417 7.7609829270 12.4752772542 -11.0266217542 # SOLV-919-TIP3-H2-HT + 3189 920 60 -0.834 9.8280797942 13.3507126986 -10.8527309715 # SOLV-920-TIP3-OH2-OT + 3190 920 18 0.417 9.7237855912 14.1986428768 -11.3077835830 # SOLV-920-TIP3-H1-HT + 3191 920 18 0.417 10.1205341657 12.7674043236 -11.5908263056 # SOLV-920-TIP3-H2-HT + 3192 921 60 -0.834 -2.7433116800 12.1394307392 -13.4617454879 # SOLV-921-TIP3-OH2-OT + 3193 921 18 0.417 -2.8241959052 11.5902857915 -12.6507270991 # SOLV-921-TIP3-H1-HT + 3194 921 18 0.417 -1.9035633530 11.7656369780 -13.8105001097 # SOLV-921-TIP3-H2-HT + 3195 922 60 -0.834 -0.6162419376 10.8078208371 -14.4461661628 # SOLV-922-TIP3-OH2-OT + 3196 922 18 0.417 -0.7464938350 9.8736912238 -14.1577567870 # SOLV-922-TIP3-H1-HT + 3197 922 18 0.417 0.2781720989 10.9804919490 -14.0779006681 # SOLV-922-TIP3-H2-HT + 3198 923 60 -0.834 1.9853017632 11.0691950090 -13.4662839446 # SOLV-923-TIP3-OH2-OT + 3199 923 18 0.417 2.1059545285 10.1252889571 -13.6904317996 # SOLV-923-TIP3-H1-HT + 3200 923 18 0.417 2.3752504206 11.0625848075 -12.5687863745 # SOLV-923-TIP3-H2-HT + 3201 924 60 -0.834 5.2893457349 -3.0627517373 -14.7129523786 # SOLV-924-TIP3-OH2-OT + 3202 924 18 0.417 4.7716880541 -3.8375473986 -14.4370298900 # SOLV-924-TIP3-H1-HT + 3203 924 18 0.417 6.1179841405 -3.4748011308 -15.0417525545 # SOLV-924-TIP3-H2-HT + 3204 925 60 -0.834 10.3571925289 -4.9427833614 -14.7006813150 # SOLV-925-TIP3-OH2-OT + 3205 925 18 0.417 10.9921666254 -4.3674798541 -15.1834615826 # SOLV-925-TIP3-H1-HT + 3206 925 18 0.417 9.5376457597 -4.4233209517 -14.7638394133 # SOLV-925-TIP3-H2-HT + 3207 926 60 -0.834 12.1419404086 -3.7954536417 -16.4131799609 # SOLV-926-TIP3-OH2-OT + 3208 926 18 0.417 12.8670987108 -4.4135819096 -16.6409628680 # SOLV-926-TIP3-H1-HT + 3209 926 18 0.417 12.6597287628 -2.9740769954 -16.2455737821 # SOLV-926-TIP3-H2-HT + 3210 927 60 -0.834 -2.2581725181 -4.5036857311 -16.9735765687 # SOLV-927-TIP3-OH2-OT + 3211 927 18 0.417 -3.1853972197 -4.6845386484 -17.2440409291 # SOLV-927-TIP3-H1-HT + 3212 927 18 0.417 -1.8736711388 -5.4020123323 -17.0714854722 # SOLV-927-TIP3-H2-HT + 3213 928 60 -0.834 -3.5945398804 -4.6130936074 -20.9131375841 # SOLV-928-TIP3-OH2-OT + 3214 928 18 0.417 -2.9141169438 -3.9994617267 -21.2673788185 # SOLV-928-TIP3-H1-HT + 3215 928 18 0.417 -3.9901983277 -4.0489198346 -20.2107512601 # SOLV-928-TIP3-H2-HT + 3216 929 60 -0.834 2.4624332512 -4.7688137308 -16.8947129135 # SOLV-929-TIP3-OH2-OT + 3217 929 18 0.417 3.2170858708 -4.2996060022 -17.2885677076 # SOLV-929-TIP3-H1-HT + 3218 929 18 0.417 2.6898619694 -4.7569595526 -15.9490118338 # SOLV-929-TIP3-H2-HT + 3219 930 60 -0.834 7.6372466431 -4.3156561713 -15.4831762812 # SOLV-930-TIP3-OH2-OT + 3220 930 18 0.417 8.0040480311 -4.5915541959 -16.3319734169 # SOLV-930-TIP3-H1-HT + 3221 930 18 0.417 7.3741016562 -5.1853183551 -15.0977877428 # SOLV-930-TIP3-H2-HT + 3222 931 60 -0.834 9.2698435492 -4.2256331857 -19.6409307591 # SOLV-931-TIP3-OH2-OT + 3223 931 18 0.417 8.4567092646 -3.6953626544 -19.5476710681 # SOLV-931-TIP3-H1-HT + 3224 931 18 0.417 8.9065919275 -5.1272477493 -19.4965238555 # SOLV-931-TIP3-H2-HT + 3225 932 60 -0.834 -3.3863862109 11.6318063604 -20.1712013235 # SOLV-932-TIP3-OH2-OT + 3226 932 18 0.417 -4.1319663545 11.5787990221 -20.7972874973 # SOLV-932-TIP3-H1-HT + 3227 932 18 0.417 -3.2849303262 12.6006501921 -20.1288076267 # SOLV-932-TIP3-H2-HT + 3228 933 60 -0.834 -1.7091562130 -2.8856039273 -21.9914522710 # SOLV-933-TIP3-OH2-OT + 3229 933 18 0.417 -1.4385500941 -3.2568423764 -22.8528777637 # SOLV-933-TIP3-H1-HT + 3230 933 18 0.417 -0.8628898252 -2.5444911311 -21.6357263064 # SOLV-933-TIP3-H2-HT + 3231 934 60 -0.834 3.4051546897 -2.3352625223 -20.1938850574 # SOLV-934-TIP3-OH2-OT + 3232 934 18 0.417 3.8122672563 -2.9027470584 -19.5139041041 # SOLV-934-TIP3-H1-HT + 3233 934 18 0.417 3.5790203244 -1.4641457511 -19.7741956683 # SOLV-934-TIP3-H2-HT + 3234 935 60 -0.834 5.2308762480 12.7338477992 -21.8157945614 # SOLV-935-TIP3-OH2-OT + 3235 935 18 0.417 6.2057723599 12.8847020888 -21.8613024810 # SOLV-935-TIP3-H1-HT + 3236 935 18 0.417 5.2006958338 11.9837955128 -22.4521116142 # SOLV-935-TIP3-H2-HT + 3237 936 60 -0.834 12.2287826315 12.2250892080 -18.8809080828 # SOLV-936-TIP3-OH2-OT + 3238 936 18 0.417 12.0373515280 11.3328584410 -19.2569312518 # SOLV-936-TIP3-H1-HT + 3239 936 18 0.417 12.0041187651 12.7930907818 -19.6469609123 # SOLV-936-TIP3-H2-HT + 3240 937 60 -0.834 -2.1372669895 12.4493798532 -23.2184662194 # SOLV-937-TIP3-OH2-OT + 3241 937 18 0.417 -2.2690689728 12.3375796749 -22.2656171201 # SOLV-937-TIP3-H1-HT + 3242 937 18 0.417 -1.4886689376 11.7586749096 -23.4330037829 # SOLV-937-TIP3-H2-HT + 3243 938 60 -0.834 11.1513314266 10.8132264731 -7.0034064003 # SOLV-938-TIP3-OH2-OT + 3244 938 18 0.417 10.4696894741 10.7430010651 -7.7010214970 # SOLV-938-TIP3-H1-HT + 3245 938 18 0.417 10.9904727396 11.7318977681 -6.7125333292 # SOLV-938-TIP3-H2-HT + 3246 939 60 -0.834 16.8253889425 3.6093651922 -11.9077895105 # SOLV-939-TIP3-OH2-OT + 3247 939 18 0.417 16.8546736431 2.7628769307 -11.4259985768 # SOLV-939-TIP3-H1-HT + 3248 939 18 0.417 17.5841325190 4.0677848654 -11.5255826489 # SOLV-939-TIP3-H2-HT + 3249 940 60 -0.834 17.9793705884 8.2663716599 -13.6565947989 # SOLV-940-TIP3-OH2-OT + 3250 940 18 0.417 17.7643573169 7.3328567159 -13.8653000744 # SOLV-940-TIP3-H1-HT + 3251 940 18 0.417 18.9489511869 8.1967465273 -13.5416892025 # SOLV-940-TIP3-H2-HT + 3252 941 60 -0.834 14.6842004372 1.5722613702 -18.3477558108 # SOLV-941-TIP3-OH2-OT + 3253 941 18 0.417 14.2740160582 2.3867216706 -17.9968710527 # SOLV-941-TIP3-H1-HT + 3254 941 18 0.417 14.0464040086 1.3623440139 -19.0504334148 # SOLV-941-TIP3-H2-HT + 3255 942 60 -0.834 15.0955910697 3.8397461075 -15.6270595356 # SOLV-942-TIP3-OH2-OT + 3256 942 18 0.417 15.4225545680 2.9513947949 -15.3542613434 # SOLV-942-TIP3-H1-HT + 3257 942 18 0.417 15.9179443585 4.3226190819 -15.7743213302 # SOLV-942-TIP3-H2-HT + 3258 943 60 -0.834 23.0129684634 6.8268782560 -12.9066114246 # SOLV-943-TIP3-OH2-OT + 3259 943 18 0.417 23.6722819531 6.1032255176 -13.0163645825 # SOLV-943-TIP3-H1-HT + 3260 943 18 0.417 23.5826303347 7.6107733372 -13.1005958325 # SOLV-943-TIP3-H2-HT + 3261 944 60 -0.834 19.2483504243 -1.0292989930 -15.4701588661 # SOLV-944-TIP3-OH2-OT + 3262 944 18 0.417 19.4396742449 -0.1907326641 -15.9395411854 # SOLV-944-TIP3-H1-HT + 3263 944 18 0.417 18.7712726174 -1.5240624090 -16.1679264374 # SOLV-944-TIP3-H2-HT + 3264 945 60 -0.834 15.9706138257 1.3800750185 -14.8079717908 # SOLV-945-TIP3-OH2-OT + 3265 945 18 0.417 16.5909205803 0.9170532309 -14.2113594211 # SOLV-945-TIP3-H1-HT + 3266 945 18 0.417 16.2275620676 0.9871931854 -15.6670975497 # SOLV-945-TIP3-H2-HT + 3267 946 60 -0.834 20.8568311375 2.7743877387 -15.3170212095 # SOLV-946-TIP3-OH2-OT + 3268 946 18 0.417 21.6437110890 2.2150056455 -15.1417369885 # SOLV-946-TIP3-H1-HT + 3269 946 18 0.417 20.3519098108 2.1743941390 -15.9096246941 # SOLV-946-TIP3-H2-HT + 3270 947 60 -0.834 18.1694849314 -2.0509222171 -11.3596216300 # SOLV-947-TIP3-OH2-OT + 3271 947 18 0.417 17.9233618898 -1.4340096147 -12.0757861713 # SOLV-947-TIP3-H1-HT + 3272 947 18 0.417 17.4239391966 -1.9041042382 -10.7418371939 # SOLV-947-TIP3-H2-HT + 3273 948 60 -0.834 20.9608749117 5.6962389349 -11.4465558507 # SOLV-948-TIP3-OH2-OT + 3274 948 18 0.417 20.3713951007 6.3935919414 -11.0770924577 # SOLV-948-TIP3-H1-HT + 3275 948 18 0.417 21.6635053859 6.2387960152 -11.8648238333 # SOLV-948-TIP3-H2-HT + 3276 949 60 -0.834 17.7379335612 -0.2486708798 -13.4037973785 # SOLV-949-TIP3-OH2-OT + 3277 949 18 0.417 18.3776645020 0.3218659340 -12.9221360090 # SOLV-949-TIP3-H1-HT + 3278 949 18 0.417 18.3312118442 -0.6029007975 -14.1104137921 # SOLV-949-TIP3-H2-HT + 3279 950 60 -0.834 19.3608745237 7.6833664748 -10.3428608682 # SOLV-950-TIP3-OH2-OT + 3280 950 18 0.417 19.3569995963 8.6581808565 -10.4572123025 # SOLV-950-TIP3-H1-HT + 3281 950 18 0.417 18.4189357786 7.5616412945 -10.0911717884 # SOLV-950-TIP3-H2-HT + 3282 951 60 -0.834 15.0545856015 7.3914784766 -19.6303565529 # SOLV-951-TIP3-OH2-OT + 3283 951 18 0.417 14.9139037059 7.8536988341 -20.4788480206 # SOLV-951-TIP3-H1-HT + 3284 951 18 0.417 15.3450683701 8.1347364412 -19.0574760550 # SOLV-951-TIP3-H2-HT + 3285 952 60 -0.834 21.4882816348 -5.2226643861 -14.1619175033 # SOLV-952-TIP3-OH2-OT + 3286 952 18 0.417 21.2154972999 -6.1442716519 -13.9630931064 # SOLV-952-TIP3-H1-HT + 3287 952 18 0.417 20.8061525371 -4.7086863839 -13.6809563313 # SOLV-952-TIP3-H2-HT + 3288 953 60 -0.834 19.3687894901 4.8044560102 -16.5239170964 # SOLV-953-TIP3-OH2-OT + 3289 953 18 0.417 19.1459803489 4.4531229507 -17.4108849790 # SOLV-953-TIP3-H1-HT + 3290 953 18 0.417 19.9647021486 4.1098724315 -16.1745546845 # SOLV-953-TIP3-H2-HT + 3291 954 60 -0.834 20.7452055507 8.3335835872 -13.9646091331 # SOLV-954-TIP3-OH2-OT + 3292 954 18 0.417 20.9162037236 8.3213996394 -14.9202884384 # SOLV-954-TIP3-H1-HT + 3293 954 18 0.417 21.4493683262 7.7539968808 -13.6129939718 # SOLV-954-TIP3-H2-HT + 3294 955 60 -0.834 19.7432052148 3.6835739237 -12.9190675274 # SOLV-955-TIP3-OH2-OT + 3295 955 18 0.417 20.2477769802 3.5168947441 -13.7436486737 # SOLV-955-TIP3-H1-HT + 3296 955 18 0.417 20.2497646348 4.4086652236 -12.4964264449 # SOLV-955-TIP3-H2-HT + 3297 956 60 -0.834 20.8910856889 7.9334190879 -8.0966645880 # SOLV-956-TIP3-OH2-OT + 3298 956 18 0.417 20.2880076724 8.6038246949 -7.7033222405 # SOLV-956-TIP3-H1-HT + 3299 956 18 0.417 20.3846832635 7.7161739206 -8.9091974091 # SOLV-956-TIP3-H2-HT + 3300 957 60 -0.834 17.6430498860 3.9411059540 -8.7355101487 # SOLV-957-TIP3-OH2-OT + 3301 957 18 0.417 17.7181728497 4.7682012208 -8.2108833657 # SOLV-957-TIP3-H1-HT + 3302 957 18 0.417 16.6752870178 3.9359065973 -8.9014698530 # SOLV-957-TIP3-H2-HT + 3303 958 60 -0.834 18.9677692840 9.7910545268 -7.4303812666 # SOLV-958-TIP3-OH2-OT + 3304 958 18 0.417 18.8643532092 10.1176048390 -8.3445611985 # SOLV-958-TIP3-H1-HT + 3305 958 18 0.417 18.0335145805 9.6330996136 -7.1611524478 # SOLV-958-TIP3-H2-HT + 3306 959 60 -0.834 18.5313066181 3.9094636355 -19.0870864845 # SOLV-959-TIP3-OH2-OT + 3307 959 18 0.417 18.0036744411 4.5924688459 -19.5551223948 # SOLV-959-TIP3-H1-HT + 3308 959 18 0.417 17.9370699797 3.1506796768 -19.1115528556 # SOLV-959-TIP3-H2-HT + 3309 960 60 -0.834 14.4702521021 6.3462962978 -10.0195272539 # SOLV-960-TIP3-OH2-OT + 3310 960 18 0.417 13.9093348728 6.4812998401 -10.8115584304 # SOLV-960-TIP3-H1-HT + 3311 960 18 0.417 14.5503801119 5.3770057089 -9.9785320779 # SOLV-960-TIP3-H2-HT + 3312 961 60 -0.834 14.4596380368 9.1727762695 -13.4696568464 # SOLV-961-TIP3-OH2-OT + 3313 961 18 0.417 15.3966929124 8.9420951606 -13.4027074005 # SOLV-961-TIP3-H1-HT + 3314 961 18 0.417 14.3187704237 9.6520857019 -12.6391477269 # SOLV-961-TIP3-H2-HT + 3315 962 60 -0.834 22.9541369130 9.6545667834 -8.7821962282 # SOLV-962-TIP3-OH2-OT + 3316 962 18 0.417 23.0429328523 9.9751500923 -7.8833450197 # SOLV-962-TIP3-H1-HT + 3317 962 18 0.417 22.3429780314 8.9003115948 -8.6614462822 # SOLV-962-TIP3-H2-HT + 3318 963 60 -0.834 23.6052777529 13.6679453700 -18.7908493438 # SOLV-963-TIP3-OH2-OT + 3319 963 18 0.417 23.7900236648 12.9846619816 -19.4430452093 # SOLV-963-TIP3-H1-HT + 3320 963 18 0.417 24.3026828596 14.3211139601 -18.9540034428 # SOLV-963-TIP3-H2-HT + 3321 964 60 -0.834 17.5453778486 11.7577938503 -16.9799934682 # SOLV-964-TIP3-OH2-OT + 3322 964 18 0.417 17.6987979461 11.4368579361 -16.0626569638 # SOLV-964-TIP3-H1-HT + 3323 964 18 0.417 17.0508812102 11.0157349205 -17.3703159008 # SOLV-964-TIP3-H2-HT + 3324 965 60 -0.834 16.7754803249 7.7543617331 -9.4726448295 # SOLV-965-TIP3-OH2-OT + 3325 965 18 0.417 16.8989487924 7.5028600990 -8.5405649797 # SOLV-965-TIP3-H1-HT + 3326 965 18 0.417 15.9372540861 7.2897036064 -9.6828248298 # SOLV-965-TIP3-H2-HT + 3327 966 60 -0.834 19.3151700322 -3.9579760844 -12.9868141484 # SOLV-966-TIP3-OH2-OT + 3328 966 18 0.417 18.5148498366 -4.0031217401 -13.5529926216 # SOLV-966-TIP3-H1-HT + 3329 966 18 0.417 19.0501754041 -3.2289495527 -12.3886910258 # SOLV-966-TIP3-H2-HT + 3330 967 60 -0.834 23.7703329355 -1.0597845273 -22.2448112838 # SOLV-967-TIP3-OH2-OT + 3331 967 18 0.417 22.9546216566 -1.4655807483 -21.9115379007 # SOLV-967-TIP3-H1-HT + 3332 967 18 0.417 24.0694748086 -1.7325870792 -22.8722029239 # SOLV-967-TIP3-H2-HT + 3333 968 60 -0.834 19.5043618554 1.1667680757 -11.8617628606 # SOLV-968-TIP3-OH2-OT + 3334 968 18 0.417 18.8144396228 1.2437736145 -11.1696073723 # SOLV-968-TIP3-H1-HT + 3335 968 18 0.417 19.5509298802 2.0905357123 -12.1970990685 # SOLV-968-TIP3-H2-HT + 3336 969 60 -0.834 19.4419572116 1.2148767673 -17.0185744861 # SOLV-969-TIP3-OH2-OT + 3337 969 18 0.417 18.4786899389 1.0613018894 -17.1388731593 # SOLV-969-TIP3-H1-HT + 3338 969 18 0.417 19.7797761384 0.8973368872 -17.8849762933 # SOLV-969-TIP3-H2-HT + 3339 970 60 -0.834 17.2245863882 1.3192488451 -10.2572328757 # SOLV-970-TIP3-OH2-OT + 3340 970 18 0.417 17.0251954009 1.8699227454 -9.4845269592 # SOLV-970-TIP3-H1-HT + 3341 970 18 0.417 16.8096098956 0.4674652366 -10.0115966188 # SOLV-970-TIP3-H2-HT + 3342 971 60 -0.834 20.7920506874 -1.5027533649 -23.5709149551 # SOLV-971-TIP3-OH2-OT + 3343 971 18 0.417 20.2348705150 -1.5462738368 -22.7737650214 # SOLV-971-TIP3-H1-HT + 3344 971 18 0.417 20.1160412644 -1.3417268194 -24.2584115339 # SOLV-971-TIP3-H2-HT + 3345 972 60 -0.834 13.8744606799 -1.7319931170 -16.3394739880 # SOLV-972-TIP3-OH2-OT + 3346 972 18 0.417 14.4169857318 -1.6352857174 -15.5278023234 # SOLV-972-TIP3-H1-HT + 3347 972 18 0.417 14.5282769796 -1.9623965707 -17.0104128199 # SOLV-972-TIP3-H2-HT + 3348 973 60 -0.834 14.5499605987 -0.7545755689 -20.9972845391 # SOLV-973-TIP3-OH2-OT + 3349 973 18 0.417 15.3496860905 -0.3411152638 -21.3790227795 # SOLV-973-TIP3-H1-HT + 3350 973 18 0.417 14.0273716599 0.0385462341 -20.7623771081 # SOLV-973-TIP3-H2-HT + 3351 974 60 -0.834 21.8416952566 -1.4799869776 -16.2633003658 # SOLV-974-TIP3-OH2-OT + 3352 974 18 0.417 20.9988545806 -1.5626238140 -15.7787556637 # SOLV-974-TIP3-H1-HT + 3353 974 18 0.417 22.3943067305 -1.0284661860 -15.6050258620 # SOLV-974-TIP3-H2-HT + 3354 975 60 -0.834 16.8855529960 0.3673984657 -17.2690358301 # SOLV-975-TIP3-OH2-OT + 3355 975 18 0.417 16.0715679818 0.6667098638 -17.7403009147 # SOLV-975-TIP3-H1-HT + 3356 975 18 0.417 17.0259247122 -0.5343725667 -17.6159112223 # SOLV-975-TIP3-H2-HT + 3357 976 60 -0.834 20.2875754390 0.2595149377 -19.4043350169 # SOLV-976-TIP3-OH2-OT + 3358 976 18 0.417 21.2577250569 0.2929164690 -19.3899579677 # SOLV-976-TIP3-H1-HT + 3359 976 18 0.417 20.0518008102 0.7764835560 -20.2098631220 # SOLV-976-TIP3-H2-HT + 3360 977 60 -0.834 19.4242048379 1.3784823027 -21.7179662915 # SOLV-977-TIP3-OH2-OT + 3361 977 18 0.417 18.6064459667 1.2974385392 -22.2304821882 # SOLV-977-TIP3-H1-HT + 3362 977 18 0.417 20.0303306556 1.8279471385 -22.3401895175 # SOLV-977-TIP3-H2-HT + 3363 978 60 -0.834 17.5501962816 6.1211935520 -7.0230968456 # SOLV-978-TIP3-OH2-OT + 3364 978 18 0.417 18.1856239375 6.2982377437 -6.3086449022 # SOLV-978-TIP3-H1-HT + 3365 978 18 0.417 16.6998147874 6.2505760929 -6.5491979672 # SOLV-978-TIP3-H2-HT + 3366 979 60 -0.834 22.9818357803 1.0310296353 -14.8372948369 # SOLV-979-TIP3-OH2-OT + 3367 979 18 0.417 23.8675931597 1.1592555029 -15.2067862602 # SOLV-979-TIP3-H1-HT + 3368 979 18 0.417 23.1930985358 1.0191849892 -13.8839826987 # SOLV-979-TIP3-H2-HT + 3369 980 60 -0.834 17.9763530727 -2.2834623016 -17.5916872893 # SOLV-980-TIP3-OH2-OT + 3370 980 18 0.417 17.3859539241 -3.0382081492 -17.3582316172 # SOLV-980-TIP3-H1-HT + 3371 980 18 0.417 18.6507559165 -2.7493653419 -18.0991500957 # SOLV-980-TIP3-H2-HT + 3372 981 60 -0.834 21.8882841857 -0.2727702239 -11.5687925443 # SOLV-981-TIP3-OH2-OT + 3373 981 18 0.417 21.1423120209 0.3196755318 -11.7894619944 # SOLV-981-TIP3-H1-HT + 3374 981 18 0.417 22.5671581304 0.3394698416 -11.2419520133 # SOLV-981-TIP3-H2-HT + 3375 982 60 -0.834 22.0781316532 6.6371978488 -20.2060452917 # SOLV-982-TIP3-OH2-OT + 3376 982 18 0.417 21.5491054662 5.8719367136 -20.4880502919 # SOLV-982-TIP3-H1-HT + 3377 982 18 0.417 21.9668207050 6.6031730667 -19.2325479254 # SOLV-982-TIP3-H2-HT + 3378 983 60 -0.834 17.8142614740 5.5760622076 -14.3416627501 # SOLV-983-TIP3-OH2-OT + 3379 983 18 0.417 18.4001733779 5.3912577254 -15.1045786166 # SOLV-983-TIP3-H1-HT + 3380 983 18 0.417 18.0413056813 4.8524904000 -13.7384042268 # SOLV-983-TIP3-H2-HT + 3381 984 60 -0.834 14.9125139190 3.6048676471 -9.0136259071 # SOLV-984-TIP3-OH2-OT + 3382 984 18 0.417 14.6025877480 3.3611585038 -8.1221737094 # SOLV-984-TIP3-H1-HT + 3383 984 18 0.417 14.1454715850 3.3419368066 -9.5590569489 # SOLV-984-TIP3-H2-HT + 3384 985 60 -0.834 21.6520046827 3.4473018432 -6.7149337992 # SOLV-985-TIP3-OH2-OT + 3385 985 18 0.417 20.9233995638 3.0981883808 -7.2711521992 # SOLV-985-TIP3-H1-HT + 3386 985 18 0.417 22.4077694776 3.1842787236 -7.2533015252 # SOLV-985-TIP3-H2-HT + 3387 986 60 -0.834 20.2652038417 9.0334833834 -16.8499950847 # SOLV-986-TIP3-OH2-OT + 3388 986 18 0.417 20.4756128986 9.9170787465 -17.2090707097 # SOLV-986-TIP3-H1-HT + 3389 986 18 0.417 19.3030756681 9.0353899704 -16.8951820302 # SOLV-986-TIP3-H2-HT + 3390 987 60 -0.834 16.0691877956 3.5781324836 -21.9593025145 # SOLV-987-TIP3-OH2-OT + 3391 987 18 0.417 16.4649449523 4.3478453205 -21.5036390483 # SOLV-987-TIP3-H1-HT + 3392 987 18 0.417 15.1148382441 3.7331574672 -21.7966899627 # SOLV-987-TIP3-H2-HT + 3393 988 60 -0.834 21.2686983283 6.5662781253 -17.5777515111 # SOLV-988-TIP3-OH2-OT + 3394 988 18 0.417 21.0429401228 7.4800947726 -17.3150508401 # SOLV-988-TIP3-H1-HT + 3395 988 18 0.417 20.6117563275 6.0491043318 -17.0784831333 # SOLV-988-TIP3-H2-HT + 3396 989 60 -0.834 21.9824944813 10.6740347940 -11.0892116315 # SOLV-989-TIP3-OH2-OT + 3397 989 18 0.417 22.6371129366 11.3445179942 -11.3992545064 # SOLV-989-TIP3-H1-HT + 3398 989 18 0.417 22.4392542285 10.3246291346 -10.2954269199 # SOLV-989-TIP3-H2-HT + 3399 990 60 -0.834 20.1311435252 11.7828086870 -17.8939034893 # SOLV-990-TIP3-OH2-OT + 3400 990 18 0.417 19.1997638576 11.8963045653 -17.6166746807 # SOLV-990-TIP3-H1-HT + 3401 990 18 0.417 20.5244533958 12.6024080236 -17.5140716215 # SOLV-990-TIP3-H2-HT + 3402 991 60 -0.834 16.1024621002 -1.2832887032 -9.6496719850 # SOLV-991-TIP3-OH2-OT + 3403 991 18 0.417 15.1650533322 -1.0495034437 -9.8150910460 # SOLV-991-TIP3-H1-HT + 3404 991 18 0.417 16.0086215180 -2.0970697892 -9.1305941216 # SOLV-991-TIP3-H2-HT + 3405 992 60 -0.834 15.9956941862 10.3489973725 -11.1138246894 # SOLV-992-TIP3-OH2-OT + 3406 992 18 0.417 16.3498814497 9.5262189703 -10.7290751412 # SOLV-992-TIP3-H1-HT + 3407 992 18 0.417 16.0888889580 10.9547402021 -10.3636312228 # SOLV-992-TIP3-H2-HT + 3408 993 60 -0.834 22.7190945188 8.6745797117 -23.3812161868 # SOLV-993-TIP3-OH2-OT + 3409 993 18 0.417 21.9239811150 8.7742180556 -23.9357693460 # SOLV-993-TIP3-H1-HT + 3410 993 18 0.417 22.3252088980 8.2624070838 -22.6052636204 # SOLV-993-TIP3-H2-HT + 3411 994 60 -0.834 20.6173892599 8.4949664275 -21.4133483338 # SOLV-994-TIP3-OH2-OT + 3412 994 18 0.417 21.1798783586 7.8308857363 -20.9436427360 # SOLV-994-TIP3-H1-HT + 3413 994 18 0.417 20.8948860876 9.3236582710 -20.9736174804 # SOLV-994-TIP3-H2-HT + 3414 995 60 -0.834 17.0312827648 5.7600247144 -20.5734589684 # SOLV-995-TIP3-OH2-OT + 3415 995 18 0.417 16.2851002642 6.1756199883 -20.0902776360 # SOLV-995-TIP3-H1-HT + 3416 995 18 0.417 17.4323582803 6.5590680037 -20.9701694141 # SOLV-995-TIP3-H2-HT + 3417 996 60 -0.834 23.7451754202 10.7398844152 -20.6219499855 # SOLV-996-TIP3-OH2-OT + 3418 996 18 0.417 22.8126424764 10.5903241078 -20.3809069912 # SOLV-996-TIP3-H1-HT + 3419 996 18 0.417 23.6805633566 10.8290927122 -21.5981266366 # SOLV-996-TIP3-H2-HT + 3420 997 60 -0.834 22.9635476417 -0.5328454225 -18.5349817798 # SOLV-997-TIP3-OH2-OT + 3421 997 18 0.417 23.7983757136 -0.2950011217 -18.0827301752 # SOLV-997-TIP3-H1-HT + 3422 997 18 0.417 22.4483460013 -0.8014206144 -17.7344083725 # SOLV-997-TIP3-H2-HT + 3423 998 60 -0.834 23.4180506790 1.0946671122 -9.3376432375 # SOLV-998-TIP3-OH2-OT + 3424 998 18 0.417 22.7794814229 0.7488686525 -8.7161157979 # SOLV-998-TIP3-H1-HT + 3425 998 18 0.417 24.1754327590 0.5070437300 -9.1705109830 # SOLV-998-TIP3-H2-HT + 3426 999 60 -0.834 21.0567052866 10.9994499423 -20.3814399162 # SOLV-999-TIP3-OH2-OT + 3427 999 18 0.417 21.0544322247 11.8388022311 -20.8808583421 # SOLV-999-TIP3-H1-HT + 3428 999 18 0.417 20.7118616288 11.2884094451 -19.5077966612 # SOLV-999-TIP3-H2-HT + 3429 1000 60 -0.834 19.4477031587 -1.8617765001 -21.1116462823 # SOLV-1000-TIP3-OH2-OT + 3430 1000 18 0.417 19.3239237235 -1.1129421909 -20.4998517861 # SOLV-1000-TIP3-H1-HT + 3431 1000 18 0.417 20.3199951642 -2.1817250094 -20.8075672614 # SOLV-1000-TIP3-H2-HT + 3432 1001 60 -0.834 17.9923690089 7.9237177662 -22.0963736816 # SOLV-1001-TIP3-OH2-OT + 3433 1001 18 0.417 18.7726449931 8.3990384895 -21.7355326016 # SOLV-1001-TIP3-H1-HT + 3434 1001 18 0.417 18.4653714667 7.2919215237 -22.6704824926 # SOLV-1001-TIP3-H2-HT + 3435 1002 60 -0.834 16.2176639257 0.9404327013 -22.5777380352 # SOLV-1002-TIP3-OH2-OT + 3436 1002 18 0.417 16.2668922943 1.8890769481 -22.3138874002 # SOLV-1002-TIP3-H1-HT + 3437 1002 18 0.417 15.5090185960 0.9870588917 -23.2340506338 # SOLV-1002-TIP3-H2-HT + 3438 1003 60 -0.834 16.8910473086 -4.1871351019 -14.2500353623 # SOLV-1003-TIP3-OH2-OT + 3439 1003 18 0.417 16.7829605252 -4.2955492216 -15.2179173537 # SOLV-1003-TIP3-H1-HT + 3440 1003 18 0.417 16.5206988152 -5.0295978408 -13.9126952560 # SOLV-1003-TIP3-H2-HT + 3441 1004 60 -0.834 15.7508986987 9.7198645184 -18.2285095957 # SOLV-1004-TIP3-OH2-OT + 3442 1004 18 0.417 15.1029807696 9.9588534702 -17.5489489544 # SOLV-1004-TIP3-H1-HT + 3443 1004 18 0.417 15.5893770923 10.3970575584 -18.9293736586 # SOLV-1004-TIP3-H2-HT + 3444 1005 60 -0.834 15.4230333524 12.4353311933 -7.1318110036 # SOLV-1005-TIP3-OH2-OT + 3445 1005 18 0.417 15.5650237782 12.8028054209 -6.2402585804 # SOLV-1005-TIP3-H1-HT + 3446 1005 18 0.417 14.8707566611 11.6628477841 -6.9303280314 # SOLV-1005-TIP3-H2-HT + 3447 1006 60 -0.834 20.1369778393 11.2537886843 -5.3772144329 # SOLV-1006-TIP3-OH2-OT + 3448 1006 18 0.417 20.7471980139 10.5341061713 -5.1574141700 # SOLV-1006-TIP3-H1-HT + 3449 1006 18 0.417 19.6194630949 10.8372731421 -6.0916118478 # SOLV-1006-TIP3-H2-HT + 3450 1007 60 -0.834 23.8652812641 11.1618527959 -23.3090579609 # SOLV-1007-TIP3-OH2-OT + 3451 1007 18 0.417 23.4829702624 10.2627660512 -23.4591702991 # SOLV-1007-TIP3-H1-HT + 3452 1007 18 0.417 24.5861999496 11.1157012631 -23.9812092123 # SOLV-1007-TIP3-H2-HT + 3453 1008 60 -0.834 15.0937809553 6.2607772619 -5.7533396914 # SOLV-1008-TIP3-OH2-OT + 3454 1008 18 0.417 14.7142120065 5.3802073079 -5.6095499042 # SOLV-1008-TIP3-H1-HT + 3455 1008 18 0.417 14.4137162288 6.6407746748 -6.3556685772 # SOLV-1008-TIP3-H2-HT + 3456 1009 60 -0.834 19.6391037182 6.0243207056 -23.3546762091 # SOLV-1009-TIP3-OH2-OT + 3457 1009 18 0.417 19.7847886727 5.7601587030 -22.4218546256 # SOLV-1009-TIP3-H1-HT + 3458 1009 18 0.417 20.1738000662 5.3444463526 -23.7894095377 # SOLV-1009-TIP3-H2-HT + 3459 1010 60 -0.834 21.8572966723 6.2622743744 -6.2004564814 # SOLV-1010-TIP3-OH2-OT + 3460 1010 18 0.417 21.5444931783 6.7612897606 -6.9931299375 # SOLV-1010-TIP3-H1-HT + 3461 1010 18 0.417 21.7827533068 5.3350276127 -6.5019045404 # SOLV-1010-TIP3-H2-HT + 3462 1011 60 -0.834 15.8140542714 3.1713202121 -6.0579018712 # SOLV-1011-TIP3-OH2-OT + 3463 1011 18 0.417 16.6925401808 3.2844511440 -6.4010430678 # SOLV-1011-TIP3-H1-HT + 3464 1011 18 0.417 15.9095230573 3.4723743959 -5.1257335065 # SOLV-1011-TIP3-H2-HT + 3465 1012 60 -0.834 20.3710469658 4.5834060792 -21.0918469139 # SOLV-1012-TIP3-OH2-OT + 3466 1012 18 0.417 19.8888039491 4.1815745520 -20.3398101538 # SOLV-1012-TIP3-H1-HT + 3467 1012 18 0.417 20.6969889151 3.8028333958 -21.5783357484 # SOLV-1012-TIP3-H2-HT + 3468 1013 60 -0.834 20.0230459222 2.4797355516 -8.6994225497 # SOLV-1013-TIP3-OH2-OT + 3469 1013 18 0.417 19.2211403820 3.0370907104 -8.8108522148 # SOLV-1013-TIP3-H1-HT + 3470 1013 18 0.417 20.6867382514 2.9559653833 -9.2507547116 # SOLV-1013-TIP3-H2-HT + 3471 1014 60 -0.834 21.3282908731 2.8019299455 -23.0879240324 # SOLV-1014-TIP3-OH2-OT + 3472 1014 18 0.417 21.1673129665 2.9330372459 -24.0439889442 # SOLV-1014-TIP3-H1-HT + 3473 1014 18 0.417 22.1755488797 2.3310199986 -23.1380525247 # SOLV-1014-TIP3-H2-HT + 3474 1015 60 -0.834 20.3336370312 -0.0610185461 -7.8144884544 # SOLV-1015-TIP3-OH2-OT + 3475 1015 18 0.417 20.3472492020 -0.7483920502 -8.5140731554 # SOLV-1015-TIP3-H1-HT + 3476 1015 18 0.417 20.1826952608 0.7660081606 -8.3251965819 # SOLV-1015-TIP3-H2-HT + 3477 1016 60 -0.834 20.5209568435 -1.9086053710 -9.9381313592 # SOLV-1016-TIP3-OH2-OT + 3478 1016 18 0.417 21.0795224356 -1.4151566123 -10.5836376913 # SOLV-1016-TIP3-H1-HT + 3479 1016 18 0.417 19.6755990539 -1.9616572859 -10.4329612631 # SOLV-1016-TIP3-H2-HT + 3480 1017 60 -0.834 22.0561430351 3.6568586478 -9.9935440719 # SOLV-1017-TIP3-OH2-OT + 3481 1017 18 0.417 22.5534152191 3.1066124796 -10.6120518183 # SOLV-1017-TIP3-H1-HT + 3482 1017 18 0.417 21.7717159334 4.4152079179 -10.5451106073 # SOLV-1017-TIP3-H2-HT + 3483 1018 60 -0.834 18.5460474595 0.5146092197 -5.7230042874 # SOLV-1018-TIP3-OH2-OT + 3484 1018 18 0.417 17.8625767442 -0.1262992181 -5.9921519984 # SOLV-1018-TIP3-H1-HT + 3485 1018 18 0.417 19.1159926948 0.5329931276 -6.5143636894 # SOLV-1018-TIP3-H2-HT + 3486 1019 60 -0.834 21.5781646330 -4.4564488783 -9.8416554426 # SOLV-1019-TIP3-OH2-OT + 3487 1019 18 0.417 21.1626456089 -3.5673129626 -9.8535986731 # SOLV-1019-TIP3-H1-HT + 3488 1019 18 0.417 20.8731241863 -5.0037057443 -10.2415915224 # SOLV-1019-TIP3-H2-HT + 3489 1020 60 -0.834 22.6373114424 -0.0426379480 -6.3573459901 # SOLV-1020-TIP3-OH2-OT + 3490 1020 18 0.417 22.3573936613 -0.3626434739 -5.4861166640 # SOLV-1020-TIP3-H1-HT + 3491 1020 18 0.417 21.7766259210 -0.0933880913 -6.8239178381 # SOLV-1020-TIP3-H2-HT + 3492 1021 60 -0.834 16.6632379125 -1.4702933874 -6.0297826559 # SOLV-1021-TIP3-OH2-OT + 3493 1021 18 0.417 16.6363316702 -2.2402481229 -6.6394984905 # SOLV-1021-TIP3-H1-HT + 3494 1021 18 0.417 16.9419567495 -1.9321160944 -5.2051921957 # SOLV-1021-TIP3-H2-HT + 3495 1022 60 -0.834 21.5820370279 -5.0218678016 -7.1196652919 # SOLV-1022-TIP3-OH2-OT + 3496 1022 18 0.417 21.8800986827 -5.9360390295 -7.1569298235 # SOLV-1022-TIP3-H1-HT + 3497 1022 18 0.417 21.5997903716 -4.7786028290 -8.0688115433 # SOLV-1022-TIP3-H2-HT + 3498 1023 60 -0.834 21.9624157359 -3.4869921639 -4.8711334602 # SOLV-1023-TIP3-OH2-OT + 3499 1023 18 0.417 21.8767243886 -3.9961574778 -5.7095139854 # SOLV-1023-TIP3-H1-HT + 3500 1023 18 0.417 21.3507771852 -2.7394455570 -5.0349121883 # SOLV-1023-TIP3-H2-HT + 3501 1024 60 -0.834 21.7593348173 13.4436442068 -21.8031597730 # SOLV-1024-TIP3-OH2-OT + 3502 1024 18 0.417 22.6263810306 13.0908013608 -22.0524429892 # SOLV-1024-TIP3-H1-HT + 3503 1024 18 0.417 21.9714053155 14.2964261838 -21.4097746752 # SOLV-1024-TIP3-H2-HT + 3504 1025 60 -0.834 15.2253453077 8.2437529421 -22.3057162619 # SOLV-1025-TIP3-OH2-OT + 3505 1025 18 0.417 16.1998171697 8.3176860004 -22.2185453733 # SOLV-1025-TIP3-H1-HT + 3506 1025 18 0.417 15.1442194190 7.4662855109 -22.8695534122 # SOLV-1025-TIP3-H2-HT + 3507 1026 60 -0.834 14.1056395221 13.2266144313 -17.2236922240 # SOLV-1026-TIP3-OH2-OT + 3508 1026 18 0.417 13.4804314918 12.8686424609 -17.8960291067 # SOLV-1026-TIP3-H1-HT + 3509 1026 18 0.417 14.2544792221 12.4231657420 -16.6800720397 # SOLV-1026-TIP3-H2-HT + 3510 1027 60 -0.834 14.6242030304 11.0774410699 -15.5863601641 # SOLV-1027-TIP3-OH2-OT + 3511 1027 18 0.417 14.2473757349 10.3385055690 -15.0707734550 # SOLV-1027-TIP3-H1-HT + 3512 1027 18 0.417 15.0579530139 11.5646866656 -14.8647767188 # SOLV-1027-TIP3-H2-HT + 3513 1028 60 -0.834 14.5213783634 4.5306013548 -13.0371414368 # SOLV-1028-TIP3-OH2-OT + 3514 1028 18 0.417 14.6330463633 4.3275992633 -13.9888107922 # SOLV-1028-TIP3-H1-HT + 3515 1028 18 0.417 15.4179161942 4.3061765637 -12.6936262198 # SOLV-1028-TIP3-H2-HT + 3516 1029 60 -0.834 14.3559310232 -0.2167769960 -6.6418189951 # SOLV-1029-TIP3-OH2-OT + 3517 1029 18 0.417 15.2467825313 -0.6098631907 -6.7185901798 # SOLV-1029-TIP3-H1-HT + 3518 1029 18 0.417 13.7957596795 -1.0229713743 -6.6588822077 # SOLV-1029-TIP3-H2-HT + 3519 1030 60 -0.834 15.4792605343 -1.7959749048 -14.1109634067 # SOLV-1030-TIP3-OH2-OT + 3520 1030 18 0.417 15.9436723532 -2.6542906236 -14.0383221923 # SOLV-1030-TIP3-H1-HT + 3521 1030 18 0.417 16.1557702987 -1.1862308965 -13.7699077591 # SOLV-1030-TIP3-H2-HT + 3522 1031 60 -0.834 13.6216822850 1.0102679335 -13.2287696829 # SOLV-1031-TIP3-OH2-OT + 3523 1031 18 0.417 14.3641958476 1.1037687123 -13.8562689255 # SOLV-1031-TIP3-H1-HT + 3524 1031 18 0.417 13.8210805602 1.6923900042 -12.5759304506 # SOLV-1031-TIP3-H2-HT + 3525 1032 60 -0.834 14.2130950505 -2.7987113676 -19.1481987130 # SOLV-1032-TIP3-OH2-OT + 3526 1032 18 0.417 13.2562366750 -2.7339593233 -18.9778006420 # SOLV-1032-TIP3-H1-HT + 3527 1032 18 0.417 14.3755535068 -2.0117243845 -19.7043501297 # SOLV-1032-TIP3-H2-HT + 3528 1033 60 -0.834 14.3156746030 -3.9220949191 -10.7516480677 # SOLV-1033-TIP3-OH2-OT + 3529 1033 18 0.417 13.6042999549 -4.0633027041 -10.0921265397 # SOLV-1033-TIP3-H1-HT + 3530 1033 18 0.417 13.8591883480 -3.3107416415 -11.3635406825 # SOLV-1033-TIP3-H2-HT + 3531 1034 60 -0.834 16.3773364918 9.2765289552 -6.5959537403 # SOLV-1034-TIP3-OH2-OT + 3532 1034 18 0.417 15.5234107039 9.5643827424 -6.9712940931 # SOLV-1034-TIP3-H1-HT + 3533 1034 18 0.417 16.1505634707 9.2091951666 -5.6608829902 # SOLV-1034-TIP3-H2-HT + 3534 1035 60 -0.834 19.4095390405 10.4221897211 -10.2015095048 # SOLV-1035-TIP3-OH2-OT + 3535 1035 18 0.417 19.1845168814 11.3450464816 -10.4426217739 # SOLV-1035-TIP3-H1-HT + 3536 1035 18 0.417 20.3441197340 10.4301296473 -10.4991986215 # SOLV-1035-TIP3-H2-HT + 3537 1036 60 -0.834 16.6552956699 13.3891883196 -10.0302512437 # SOLV-1036-TIP3-OH2-OT + 3538 1036 18 0.417 15.8242676657 13.8160488065 -10.2504595327 # SOLV-1036-TIP3-H1-HT + 3539 1036 18 0.417 16.7010802072 13.5684213890 -9.0732937464 # SOLV-1036-TIP3-H2-HT + 3540 1037 60 -0.834 19.2227862718 13.0695828222 -10.9453418161 # SOLV-1037-TIP3-OH2-OT + 3541 1037 18 0.417 18.3057679180 13.2414022819 -10.6366613240 # SOLV-1037-TIP3-H1-HT + 3542 1037 18 0.417 19.2544437657 13.6188207212 -11.7546379906 # SOLV-1037-TIP3-H2-HT + 3543 1038 60 -0.834 23.4735745130 12.6713338157 -12.1918046213 # SOLV-1038-TIP3-OH2-OT + 3544 1038 18 0.417 23.1286201317 13.1358454816 -12.9708065438 # SOLV-1038-TIP3-H1-HT + 3545 1038 18 0.417 23.8759718982 13.4057978492 -11.6884172427 # SOLV-1038-TIP3-H2-HT + 3546 1039 60 -0.834 16.0706063283 12.0576117659 -13.2994610845 # SOLV-1039-TIP3-OH2-OT + 3547 1039 18 0.417 16.0976715317 11.4909600206 -12.4948490857 # SOLV-1039-TIP3-H1-HT + 3548 1039 18 0.417 16.8914386376 11.7280386336 -13.7311237515 # SOLV-1039-TIP3-H2-HT + 3549 1040 60 -0.834 18.1840993029 10.8625355410 -14.4507053144 # SOLV-1040-TIP3-OH2-OT + 3550 1040 18 0.417 18.0527244909 9.9242395824 -14.1766960311 # SOLV-1040-TIP3-H1-HT + 3551 1040 18 0.417 19.0795981578 11.0259666806 -14.0752597395 # SOLV-1040-TIP3-H2-HT + 3552 1041 60 -0.834 20.7332262196 11.0541834021 -13.4635832612 # SOLV-1041-TIP3-OH2-OT + 3553 1041 18 0.417 20.8435687725 10.1103683508 -13.6953244908 # SOLV-1041-TIP3-H1-HT + 3554 1041 18 0.417 21.1583199109 11.0372575581 -12.5768336026 # SOLV-1041-TIP3-H2-HT + 3555 1042 60 -0.834 16.5792232327 -4.5208812038 -16.9841591392 # SOLV-1042-TIP3-OH2-OT + 3556 1042 18 0.417 15.6487177407 -4.7316817842 -17.2263029177 # SOLV-1042-TIP3-H1-HT + 3557 1042 18 0.417 16.9805464397 -5.4137618056 -17.0613660807 # SOLV-1042-TIP3-H2-HT + 3558 1043 60 -0.834 15.1777095229 -4.5987292724 -20.9628169427 # SOLV-1043-TIP3-OH2-OT + 3559 1043 18 0.417 15.8614364045 -3.9896050969 -21.3173306098 # SOLV-1043-TIP3-H1-HT + 3560 1043 18 0.417 14.8144468124 -4.0461551737 -20.2327757852 # SOLV-1043-TIP3-H2-HT + 3561 1044 60 -0.834 21.1847934073 -4.7556009459 -16.8483659837 # SOLV-1044-TIP3-OH2-OT + 3562 1044 18 0.417 22.1075925850 -4.5395045525 -16.9984274852 # SOLV-1044-TIP3-H1-HT + 3563 1044 18 0.417 21.1964706988 -4.8402554138 -15.8686718525 # SOLV-1044-TIP3-H2-HT + 3564 1045 60 -0.834 15.4704845336 11.6165355336 -20.2050453781 # SOLV-1045-TIP3-OH2-OT + 3565 1045 18 0.417 14.7145147459 11.5579631696 -20.8189137583 # SOLV-1045-TIP3-H1-HT + 3566 1045 18 0.417 15.5361896782 12.5873406337 -20.1303792636 # SOLV-1045-TIP3-H2-HT + 3567 1046 60 -0.834 17.0117243650 -2.8455995110 -22.0639680437 # SOLV-1046-TIP3-OH2-OT + 3568 1046 18 0.417 17.2977359105 -3.2660599318 -22.8988677754 # SOLV-1046-TIP3-H1-HT + 3569 1046 18 0.417 17.8553227156 -2.4898961448 -21.7141801073 # SOLV-1046-TIP3-H2-HT + 3570 1047 60 -0.834 21.9295896716 -2.5579269669 -20.0803956415 # SOLV-1047-TIP3-OH2-OT + 3571 1047 18 0.417 21.8371675742 -3.0977704227 -19.2838160164 # SOLV-1047-TIP3-H1-HT + 3572 1047 18 0.417 22.3098351887 -1.7402208564 -19.6933031767 # SOLV-1047-TIP3-H2-HT + 3573 1048 60 -0.834 16.5076950815 -3.8627853344 -7.4142061805 # SOLV-1048-TIP3-OH2-OT + 3574 1048 18 0.417 15.9330104016 -4.6000944602 -7.1162572546 # SOLV-1048-TIP3-H1-HT + 3575 1048 18 0.417 17.3315564893 -4.0945616466 -6.9367561677 # SOLV-1048-TIP3-H2-HT + 3576 1049 60 -0.834 18.5221420887 -4.5346438239 -5.6073107407 # SOLV-1049-TIP3-OH2-OT + 3577 1049 18 0.417 19.4012781117 -4.8633170244 -5.8549087325 # SOLV-1049-TIP3-H1-HT + 3578 1049 18 0.417 18.1300969793 -5.3340242653 -5.1931825057 # SOLV-1049-TIP3-H2-HT + 3579 1050 60 -0.834 16.7514676088 12.4943035261 -23.1314217200 # SOLV-1050-TIP3-OH2-OT + 3580 1050 18 0.417 16.5493222386 12.3854175814 -22.1905283943 # SOLV-1050-TIP3-H1-HT + 3581 1050 18 0.417 17.3638962945 11.7647876262 -23.3057017395 # SOLV-1050-TIP3-H2-HT + 3582 1051 60 -0.834 -12.1991877405 23.8132536262 -17.2423699543 # SOLV-1051-TIP3-OH2-OT + 3583 1051 18 0.417 -12.7555367967 24.6200884055 -17.2528414574 # SOLV-1051-TIP3-H1-HT + 3584 1051 18 0.417 -12.7165062360 23.2813784083 -17.8827566158 # SOLV-1051-TIP3-H2-HT + 3585 1052 60 -0.834 -12.6374951324 22.7957235637 -13.5108257938 # SOLV-1052-TIP3-OH2-OT + 3586 1052 18 0.417 -12.8206301711 22.5747755828 -12.5705742842 # SOLV-1052-TIP3-H1-HT + 3587 1052 18 0.417 -13.2170278328 22.1382311669 -13.9332666948 # SOLV-1052-TIP3-H2-HT + 3588 1053 60 -0.834 -20.9306216030 22.4324345588 -12.0827575095 # SOLV-1053-TIP3-OH2-OT + 3589 1053 18 0.417 -20.9121105295 21.6160039693 -11.5482027820 # SOLV-1053-TIP3-H1-HT + 3590 1053 18 0.417 -20.1582835268 22.8897271483 -11.7267146091 # SOLV-1053-TIP3-H2-HT + 3591 1054 60 -0.834 -23.0258729863 20.7127195081 -17.8988118417 # SOLV-1054-TIP3-OH2-OT + 3592 1054 18 0.417 -23.3106181606 21.5099588212 -17.4324534047 # SOLV-1054-TIP3-H1-HT + 3593 1054 18 0.417 -23.8294398143 20.4124323086 -18.3380880559 # SOLV-1054-TIP3-H2-HT + 3594 1055 60 -0.834 -22.0870964116 22.5371070007 -15.5681297354 # SOLV-1055-TIP3-OH2-OT + 3595 1055 18 0.417 -22.1327466711 21.6056238041 -15.2644624350 # SOLV-1055-TIP3-H1-HT + 3596 1055 18 0.417 -21.1978246183 22.5444144460 -15.9529875843 # SOLV-1055-TIP3-H2-HT + 3597 1056 60 -0.834 -5.8946761133 16.8763872517 -12.0466538616 # SOLV-1056-TIP3-OH2-OT + 3598 1056 18 0.417 -5.6868209479 17.5469430187 -11.3605036700 # SOLV-1056-TIP3-H1-HT + 3599 1056 18 0.417 -5.3925231881 17.2190546206 -12.8053144817 # SOLV-1056-TIP3-H2-HT + 3600 1057 60 -0.834 -11.5448110747 19.7440179172 -12.8904728394 # SOLV-1057-TIP3-OH2-OT + 3601 1057 18 0.417 -11.2875985795 18.8157614497 -12.7394954188 # SOLV-1057-TIP3-H1-HT + 3602 1057 18 0.417 -11.7527916395 19.7211984378 -13.8433474235 # SOLV-1057-TIP3-H2-HT + 3603 1058 60 -0.834 -18.0835055608 17.8121379848 -15.5262976177 # SOLV-1058-TIP3-OH2-OT + 3604 1058 18 0.417 -18.0367181953 18.6735957178 -15.9907984915 # SOLV-1058-TIP3-H1-HT + 3605 1058 18 0.417 -18.6230045213 17.2960487331 -16.1600390594 # SOLV-1058-TIP3-H2-HT + 3606 1059 60 -0.834 -10.3661454177 18.0380774531 -17.2327973127 # SOLV-1059-TIP3-OH2-OT + 3607 1059 18 0.417 -9.8729521625 17.7157073475 -16.4409292619 # SOLV-1059-TIP3-H1-HT + 3608 1059 18 0.417 -9.6448058597 18.4610977154 -17.7326065851 # SOLV-1059-TIP3-H2-HT + 3609 1060 60 -0.834 -21.8633497335 19.9391341426 -14.8508645681 # SOLV-1060-TIP3-OH2-OT + 3610 1060 18 0.417 -21.1328224339 19.4936494571 -14.3743701797 # SOLV-1060-TIP3-H1-HT + 3611 1060 18 0.417 -21.6545679662 19.6621016684 -15.7659396822 # SOLV-1060-TIP3-H2-HT + 3612 1061 60 -0.834 -16.7988850595 21.7469402826 -15.1611418272 # SOLV-1061-TIP3-OH2-OT + 3613 1061 18 0.417 -15.9781919253 21.2642736518 -14.9180066452 # SOLV-1061-TIP3-H1-HT + 3614 1061 18 0.417 -17.2083378551 21.1125876660 -15.7921077230 # SOLV-1061-TIP3-H2-HT + 3615 1062 60 -0.834 -5.4374867363 18.4504394460 -9.8056391996 # SOLV-1062-TIP3-OH2-OT + 3616 1062 18 0.417 -6.1421282896 19.1127530574 -9.9607864356 # SOLV-1062-TIP3-H1-HT + 3617 1062 18 0.417 -5.1893577704 18.6484562632 -8.8792756806 # SOLV-1062-TIP3-H2-HT + 3618 1063 60 -0.834 -19.4443843888 16.7732041003 -11.4314284313 # SOLV-1063-TIP3-OH2-OT + 3619 1063 18 0.417 -19.7346394568 17.4184989679 -12.1021256870 # SOLV-1063-TIP3-H1-HT + 3620 1063 18 0.417 -20.1415851763 16.8806903704 -10.7449939577 # SOLV-1063-TIP3-H2-HT + 3621 1064 60 -0.834 -9.1427331196 17.4721831633 -14.8700998451 # SOLV-1064-TIP3-OH2-OT + 3622 1064 18 0.417 -9.7352439183 17.1635296689 -14.1657330112 # SOLV-1064-TIP3-H1-HT + 3623 1064 18 0.417 -8.5519355350 18.0741356972 -14.3658434743 # SOLV-1064-TIP3-H2-HT + 3624 1065 60 -0.834 -19.7963570621 18.5919362318 -13.5278411963 # SOLV-1065-TIP3-OH2-OT + 3625 1065 18 0.417 -19.2057237805 19.1762182911 -13.0026893723 # SOLV-1065-TIP3-H1-HT + 3626 1065 18 0.417 -19.1446054646 18.2312919333 -14.1724069848 # SOLV-1065-TIP3-H2-HT + 3627 1066 60 -0.834 -8.4519281766 15.8505065238 -11.3570318794 # SOLV-1066-TIP3-OH2-OT + 3628 1066 18 0.417 -9.1313105301 16.4250220285 -11.7400493188 # SOLV-1066-TIP3-H1-HT + 3629 1066 18 0.417 -7.6308867419 16.2075264102 -11.7575621839 # SOLV-1066-TIP3-H2-HT + 3630 1067 60 -0.834 -15.8305287504 13.8300869416 -13.9884719161 # SOLV-1067-TIP3-OH2-OT + 3631 1067 18 0.417 -16.1558693777 12.9074284760 -13.9721111474 # SOLV-1067-TIP3-H1-HT + 3632 1067 18 0.417 -16.6184764689 14.2992276526 -13.6334090196 # SOLV-1067-TIP3-H2-HT + 3633 1068 60 -0.834 -13.4886634998 22.7172210057 -19.4060643799 # SOLV-1068-TIP3-OH2-OT + 3634 1068 18 0.417 -14.2724156897 23.1152595455 -19.8089051917 # SOLV-1068-TIP3-H1-HT + 3635 1068 18 0.417 -12.8500214268 22.7280781565 -20.1432416594 # SOLV-1068-TIP3-H2-HT + 3636 1069 60 -0.834 -13.3664610087 21.3913961632 -22.4151191861 # SOLV-1069-TIP3-OH2-OT + 3637 1069 18 0.417 -12.5998233052 21.5578118029 -21.8360295675 # SOLV-1069-TIP3-H1-HT + 3638 1069 18 0.417 -12.9499271018 21.0474958696 -23.2127727676 # SOLV-1069-TIP3-H2-HT + 3639 1070 60 -0.834 -6.6238277216 22.8453908473 -11.1418611835 # SOLV-1070-TIP3-OH2-OT + 3640 1070 18 0.417 -7.2831522553 22.9659268868 -11.8495614943 # SOLV-1070-TIP3-H1-HT + 3641 1070 18 0.417 -5.7914809585 22.8682054454 -11.6674828995 # SOLV-1070-TIP3-H2-HT + 3642 1071 60 -0.834 -9.9879617594 22.8068986322 -18.5511356633 # SOLV-1071-TIP3-OH2-OT + 3643 1071 18 0.417 -10.6262051552 23.0464835764 -17.8459341258 # SOLV-1071-TIP3-H1-HT + 3644 1071 18 0.417 -9.2637730005 22.3903313511 -18.0306728072 # SOLV-1071-TIP3-H2-HT + 3645 1072 60 -0.834 -10.0326965960 21.0846240475 -9.2746944679 # SOLV-1072-TIP3-OH2-OT + 3646 1072 18 0.417 -10.0760090970 21.7639079085 -8.5606538296 # SOLV-1072-TIP3-H1-HT + 3647 1072 18 0.417 -10.4334400874 21.5758537222 -10.0120971259 # SOLV-1072-TIP3-H2-HT + 3648 1073 60 -0.834 -19.1595780087 22.9842711991 -16.5122953981 # SOLV-1073-TIP3-OH2-OT + 3649 1073 18 0.417 -18.8812048560 22.8611689754 -17.4436569913 # SOLV-1073-TIP3-H1-HT + 3650 1073 18 0.417 -18.3191865352 22.8029067518 -16.0556429481 # SOLV-1073-TIP3-H2-HT + 3651 1074 60 -0.834 -17.8868927277 22.4476893089 -12.7743935347 # SOLV-1074-TIP3-OH2-OT + 3652 1074 18 0.417 -17.5126904869 22.2282741672 -13.6567985557 # SOLV-1074-TIP3-H1-HT + 3653 1074 18 0.417 -17.9540357469 23.4236187468 -12.8264821812 # SOLV-1074-TIP3-H2-HT + 3654 1075 60 -0.834 -11.1942076503 22.2351481731 -20.9255085370 # SOLV-1075-TIP3-OH2-OT + 3655 1075 18 0.417 -10.7065201332 22.5351584665 -20.1249570294 # SOLV-1075-TIP3-H1-HT + 3656 1075 18 0.417 -10.6041435518 22.5696205619 -21.6443896363 # SOLV-1075-TIP3-H2-HT + 3657 1076 60 -0.834 -19.8873627956 23.0921500170 -9.1850624709 # SOLV-1076-TIP3-OH2-OT + 3658 1076 18 0.417 -19.9770629185 23.9705991308 -8.7864681530 # SOLV-1076-TIP3-H1-HT + 3659 1076 18 0.417 -20.8384959029 22.8365720374 -9.2270894441 # SOLV-1076-TIP3-H2-HT + 3660 1077 60 -0.834 -7.2251454810 13.8984603419 -21.0174586933 # SOLV-1077-TIP3-OH2-OT + 3661 1077 18 0.417 -8.1269415498 14.1646053378 -20.7464484782 # SOLV-1077-TIP3-H1-HT + 3662 1077 18 0.417 -6.8670314195 14.7393194462 -21.3653261664 # SOLV-1077-TIP3-H2-HT + 3663 1078 60 -0.834 -19.2321522265 22.8284166016 -19.3285552488 # SOLV-1078-TIP3-OH2-OT + 3664 1078 18 0.417 -19.6014960159 23.5617877808 -19.8351980530 # SOLV-1078-TIP3-H1-HT + 3665 1078 18 0.417 -19.8433521811 22.1054980227 -19.5170924124 # SOLV-1078-TIP3-H2-HT + 3666 1079 60 -0.834 -8.0264014766 20.0293820991 -7.4366082880 # SOLV-1079-TIP3-OH2-OT + 3667 1079 18 0.417 -8.8282502678 20.2271881465 -7.9413447296 # SOLV-1079-TIP3-H1-HT + 3668 1079 18 0.417 -8.0200163248 19.0517877966 -7.4465206312 # SOLV-1079-TIP3-H2-HT + 3669 1080 60 -0.834 -18.2702283047 14.8695034190 -13.0524366085 # SOLV-1080-TIP3-OH2-OT + 3670 1080 18 0.417 -19.0785576913 14.7891886810 -13.6059908065 # SOLV-1080-TIP3-H1-HT + 3671 1080 18 0.417 -18.5656833667 15.5871461108 -12.4538518545 # SOLV-1080-TIP3-H2-HT + 3672 1081 60 -0.834 -13.4999881688 14.5312763412 -9.6993567912 # SOLV-1081-TIP3-OH2-OT + 3673 1081 18 0.417 -13.0250481484 14.0586739258 -8.9821338939 # SOLV-1081-TIP3-H1-HT + 3674 1081 18 0.417 -14.4376815923 14.4232465545 -9.4438822161 # SOLV-1081-TIP3-H2-HT + 3675 1082 60 -0.834 -10.5675239898 18.3853519482 -9.0690703492 # SOLV-1082-TIP3-OH2-OT + 3676 1082 18 0.417 -11.2053558337 18.3233313732 -8.3218285318 # SOLV-1082-TIP3-H1-HT + 3677 1082 18 0.417 -10.5259809283 19.3521916855 -9.2203963470 # SOLV-1082-TIP3-H2-HT + 3678 1083 60 -0.834 -9.4294668413 22.9154872732 -22.8713932918 # SOLV-1083-TIP3-OH2-OT + 3679 1083 18 0.417 -8.9809280001 23.0136629233 -23.7332389673 # SOLV-1083-TIP3-H1-HT + 3680 1083 18 0.417 -8.7745957128 23.4040857854 -22.3305987153 # SOLV-1083-TIP3-H2-HT + 3681 1084 60 -0.834 -13.7663121915 17.3567742011 -22.4808726982 # SOLV-1084-TIP3-OH2-OT + 3682 1084 18 0.417 -14.3058524506 17.1295903832 -21.7037083545 # SOLV-1084-TIP3-H1-HT + 3683 1084 18 0.417 -14.3208685439 17.0003240433 -23.1908257939 # SOLV-1084-TIP3-H2-HT + 3684 1085 60 -0.834 -18.1436052223 19.9474895720 -11.7937250647 # SOLV-1085-TIP3-OH2-OT + 3685 1085 18 0.417 -18.8834036933 20.0366383880 -11.1533986051 # SOLV-1085-TIP3-H1-HT + 3686 1085 18 0.417 -18.0400544281 20.8825253460 -12.0868794138 # SOLV-1085-TIP3-H2-HT + 3687 1086 60 -0.834 -18.1054518713 20.1189421213 -16.9603341167 # SOLV-1086-TIP3-OH2-OT + 3688 1086 18 0.417 -19.0814013335 20.0476848197 -17.0698651582 # SOLV-1086-TIP3-H1-HT + 3689 1086 18 0.417 -17.8313644468 19.8109130430 -17.8526366003 # SOLV-1086-TIP3-H2-HT + 3690 1087 60 -0.834 -12.7358623157 20.3477458531 -18.1726197934 # SOLV-1087-TIP3-OH2-OT + 3691 1087 18 0.417 -13.0197297100 21.1723713534 -18.6195344679 # SOLV-1087-TIP3-H1-HT + 3692 1087 18 0.417 -12.0203040350 20.0314277745 -18.7616845851 # SOLV-1087-TIP3-H2-HT + 3693 1088 60 -0.834 -13.5713296040 20.6332847348 -6.9727202391 # SOLV-1088-TIP3-OH2-OT + 3694 1088 18 0.417 -14.0666215315 19.8757771865 -6.5908785444 # SOLV-1088-TIP3-H1-HT + 3695 1088 18 0.417 -12.7055203679 20.5203858284 -6.5413689448 # SOLV-1088-TIP3-H2-HT + 3696 1089 60 -0.834 -11.9871991955 19.7214745280 -15.6009057907 # SOLV-1089-TIP3-OH2-OT + 3697 1089 18 0.417 -12.3601057023 20.1550408909 -16.3982064502 # SOLV-1089-TIP3-H1-HT + 3698 1089 18 0.417 -11.4602509692 19.0338448910 -16.0554486385 # SOLV-1089-TIP3-H2-HT + 3699 1090 60 -0.834 -20.4481117775 20.1614621128 -10.3577248615 # SOLV-1090-TIP3-OH2-OT + 3700 1090 18 0.417 -20.5117940641 20.5985331152 -9.4982661321 # SOLV-1090-TIP3-H1-HT + 3701 1090 18 0.417 -21.0054635089 19.3784351813 -10.2238298490 # SOLV-1090-TIP3-H2-HT + 3702 1091 60 -0.834 -16.6874247746 17.0197307322 -23.5158870352 # SOLV-1091-TIP3-OH2-OT + 3703 1091 18 0.417 -17.2372179383 17.1202251516 -22.7192201365 # SOLV-1091-TIP3-H1-HT + 3704 1091 18 0.417 -17.2856646092 17.3706420667 -24.2058113053 # SOLV-1091-TIP3-H2-HT + 3705 1092 60 -0.834 -23.1152823685 17.6282529388 -16.6364457312 # SOLV-1092-TIP3-OH2-OT + 3706 1092 18 0.417 -22.8644802316 17.4878852678 -15.6943298072 # SOLV-1092-TIP3-H1-HT + 3707 1092 18 0.417 -22.7838430833 16.8114669503 -17.0279762337 # SOLV-1092-TIP3-H2-HT + 3708 1093 60 -0.834 -22.2713564962 18.2921758269 -20.3136606670 # SOLV-1093-TIP3-OH2-OT + 3709 1093 18 0.417 -21.6513418720 18.7642168321 -20.9013597459 # SOLV-1093-TIP3-H1-HT + 3710 1093 18 0.417 -23.0141189538 18.1452791954 -20.9240931114 # SOLV-1093-TIP3-H2-HT + 3711 1094 60 -0.834 -12.9171566963 21.4371627708 -11.1693296771 # SOLV-1094-TIP3-OH2-OT + 3712 1094 18 0.417 -12.3531598997 20.8875357002 -11.7612452209 # SOLV-1094-TIP3-H1-HT + 3713 1094 18 0.417 -13.2022832022 20.7498829866 -10.5348025151 # SOLV-1094-TIP3-H2-HT + 3714 1095 60 -0.834 -15.2879317973 17.4614704215 -16.1213056838 # SOLV-1095-TIP3-OH2-OT + 3715 1095 18 0.417 -16.1772876167 17.5156564372 -15.7163409875 # SOLV-1095-TIP3-H1-HT + 3716 1095 18 0.417 -14.7643671261 17.0493972492 -15.4045863360 # SOLV-1095-TIP3-H2-HT + 3717 1096 60 -0.834 -20.6611582088 19.3563122440 -17.3677085082 # SOLV-1096-TIP3-OH2-OT + 3718 1096 18 0.417 -21.4846027398 19.6399242651 -17.8186784166 # SOLV-1096-TIP3-H1-HT + 3719 1096 18 0.417 -20.5819661996 18.4218424413 -17.6360234698 # SOLV-1096-TIP3-H2-HT + 3720 1097 60 -0.834 -17.4813230468 19.1348113030 -19.4055796342 # SOLV-1097-TIP3-OH2-OT + 3721 1097 18 0.417 -16.5083685078 19.1816106214 -19.3069888749 # SOLV-1097-TIP3-H1-HT + 3722 1097 18 0.417 -17.6568221369 19.6677613739 -20.2150175509 # SOLV-1097-TIP3-H2-HT + 3723 1098 60 -0.834 -11.1810595185 16.9708594189 -12.8814062834 # SOLV-1098-TIP3-OH2-OT + 3724 1098 18 0.417 -11.6481078995 16.9400714486 -12.0124334815 # SOLV-1098-TIP3-H1-HT + 3725 1098 18 0.417 -11.8796432825 16.6202084138 -13.4569244567 # SOLV-1098-TIP3-H2-HT + 3726 1099 60 -0.834 -18.2294899637 20.2483067317 -21.7520966083 # SOLV-1099-TIP3-OH2-OT + 3727 1099 18 0.417 -18.9681263979 20.1848553379 -22.3720597042 # SOLV-1099-TIP3-H1-HT + 3728 1099 18 0.417 -17.5278977689 20.6889687605 -22.2739038519 # SOLV-1099-TIP3-H2-HT + 3729 1100 60 -0.834 -14.4831255806 20.5200281126 -14.1653445369 # SOLV-1100-TIP3-OH2-OT + 3730 1100 18 0.417 -13.7790763750 19.9865931204 -14.5679907927 # SOLV-1100-TIP3-H1-HT + 3731 1100 18 0.417 -14.7670014055 19.9521551897 -13.4173716378 # SOLV-1100-TIP3-H2-HT + 3732 1101 60 -0.834 -19.6725668611 16.5883043891 -17.5287727078 # SOLV-1101-TIP3-OH2-OT + 3733 1101 18 0.417 -20.1874531519 15.7884639452 -17.2839236517 # SOLV-1101-TIP3-H1-HT + 3734 1101 18 0.417 -19.1622469094 16.2559533746 -18.2768921868 # SOLV-1101-TIP3-H2-HT + 3735 1102 60 -0.834 -15.5471117369 19.0689627501 -11.8701176644 # SOLV-1102-TIP3-OH2-OT + 3736 1102 18 0.417 -16.4428639934 19.4542124646 -11.7650578010 # SOLV-1102-TIP3-H1-HT + 3737 1102 18 0.417 -15.0988907363 19.3331249583 -11.0429324925 # SOLV-1102-TIP3-H2-HT + 3738 1103 60 -0.834 -11.0219655719 17.5207154016 -21.7156907140 # SOLV-1103-TIP3-OH2-OT + 3739 1103 18 0.417 -11.9285267430 17.5109648809 -22.0857049423 # SOLV-1103-TIP3-H1-HT + 3740 1103 18 0.417 -10.9795075549 18.3857603302 -21.2680623223 # SOLV-1103-TIP3-H2-HT + 3741 1104 60 -0.834 -10.7031267558 19.6410291821 -19.9827105060 # SOLV-1104-TIP3-OH2-OT + 3742 1104 18 0.417 -9.8015886248 19.5117834019 -19.6243967798 # SOLV-1104-TIP3-H1-HT + 3743 1104 18 0.417 -10.6609057348 20.5405377656 -20.3552125887 # SOLV-1104-TIP3-H2-HT + 3744 1105 60 -0.834 -22.5018370878 22.3399629142 -8.9879620684 # SOLV-1105-TIP3-OH2-OT + 3745 1105 18 0.417 -22.5201053726 22.1577901917 -8.0237476513 # SOLV-1105-TIP3-H1-HT + 3746 1105 18 0.417 -23.3570330362 22.0038570419 -9.2873177310 # SOLV-1105-TIP3-H2-HT + 3747 1106 60 -0.834 -15.9162082137 22.1716344783 -6.7192350505 # SOLV-1106-TIP3-OH2-OT + 3748 1106 18 0.417 -16.5268978701 21.8543431577 -7.4094580635 # SOLV-1106-TIP3-H1-HT + 3749 1106 18 0.417 -15.0721796452 21.7588084233 -6.9927486641 # SOLV-1106-TIP3-H2-HT + 3750 1107 60 -0.834 -6.0958767401 20.0200731705 -20.3884064691 # SOLV-1107-TIP3-OH2-OT + 3751 1107 18 0.417 -6.6123273383 19.8691376178 -21.2154097675 # SOLV-1107-TIP3-H1-HT + 3752 1107 18 0.417 -5.8593661176 20.9607388820 -20.5566245775 # SOLV-1107-TIP3-H2-HT + 3753 1108 60 -0.834 -9.9305249473 22.7834391941 -12.3814778675 # SOLV-1108-TIP3-OH2-OT + 3754 1108 18 0.417 -10.8187041065 22.8106799892 -12.7714543606 # SOLV-1108-TIP3-H1-HT + 3755 1108 18 0.417 -9.3682056717 22.8997446513 -13.1621007576 # SOLV-1108-TIP3-H2-HT + 3756 1109 60 -0.834 -21.8227623641 22.4291142527 -22.4795920954 # SOLV-1109-TIP3-OH2-OT + 3757 1109 18 0.417 -21.0814683566 23.0317366844 -22.3466187775 # SOLV-1109-TIP3-H1-HT + 3758 1109 18 0.417 -22.4857492068 22.9290556135 -21.9709289609 # SOLV-1109-TIP3-H2-HT + 3759 1110 60 -0.834 -21.2410981081 17.1965555926 -9.3543756955 # SOLV-1110-TIP3-OH2-OT + 3760 1110 18 0.417 -21.9019950812 17.6594373495 -8.7957551756 # SOLV-1110-TIP3-H1-HT + 3761 1110 18 0.417 -21.1693210963 16.3584928410 -8.8568976903 # SOLV-1110-TIP3-H2-HT + 3762 1111 60 -0.834 -12.4747387706 16.9853579230 -10.4959961876 # SOLV-1111-TIP3-OH2-OT + 3763 1111 18 0.417 -11.7760494946 17.2640349963 -9.8731699455 # SOLV-1111-TIP3-H1-HT + 3764 1111 18 0.417 -12.7993612452 16.1439780180 -10.1105147608 # SOLV-1111-TIP3-H2-HT + 3765 1112 60 -0.834 -11.7333057492 16.4430626459 -19.0942100987 # SOLV-1112-TIP3-OH2-OT + 3766 1112 18 0.417 -11.5519341224 16.8909477610 -19.9427287341 # SOLV-1112-TIP3-H1-HT + 3767 1112 18 0.417 -11.2813324565 17.0371099779 -18.4555327498 # SOLV-1112-TIP3-H2-HT + 3768 1113 60 -0.834 -14.8890630308 18.6891168312 -18.5578472416 # SOLV-1113-TIP3-OH2-OT + 3769 1113 18 0.417 -14.1165016033 19.2703290999 -18.3919658388 # SOLV-1113-TIP3-H1-HT + 3770 1113 18 0.417 -15.0523183325 18.3475796087 -17.6492172112 # SOLV-1113-TIP3-H2-HT + 3771 1114 60 -0.834 -13.9219102587 19.4840198279 -9.5688364541 # SOLV-1114-TIP3-OH2-OT + 3772 1114 18 0.417 -13.7964851931 19.7820862747 -8.6459718309 # SOLV-1114-TIP3-H1-HT + 3773 1114 18 0.417 -13.5482588756 18.5854372043 -9.5502355340 # SOLV-1114-TIP3-H2-HT + 3774 1115 60 -0.834 -14.0557268550 15.4265323758 -17.9641331942 # SOLV-1115-TIP3-OH2-OT + 3775 1115 18 0.417 -14.1823478262 16.0496312741 -17.2242324537 # SOLV-1115-TIP3-H1-HT + 3776 1115 18 0.417 -13.1881766388 15.7386299172 -18.3137957868 # SOLV-1115-TIP3-H2-HT + 3777 1116 60 -0.834 -18.0833252913 16.9016143173 -20.9637598170 # SOLV-1116-TIP3-OH2-OT + 3778 1116 18 0.417 -18.1936929057 17.7074286984 -20.4226673869 # SOLV-1116-TIP3-H1-HT + 3779 1116 18 0.417 -17.1705132141 16.6631128788 -20.7029524229 # SOLV-1116-TIP3-H2-HT + 3780 1117 60 -0.834 -8.1247418133 17.3960073724 -8.4446509308 # SOLV-1117-TIP3-OH2-OT + 3781 1117 18 0.417 -9.0549172745 17.5885434026 -8.6864566621 # SOLV-1117-TIP3-H1-HT + 3782 1117 18 0.417 -7.7367646586 17.2051871877 -9.3055347055 # SOLV-1117-TIP3-H2-HT + 3783 1118 60 -0.834 -9.3649118215 20.9842009730 -14.8313455719 # SOLV-1118-TIP3-OH2-OT + 3784 1118 18 0.417 -10.2939047604 20.7430410275 -14.7240642799 # SOLV-1118-TIP3-H1-HT + 3785 1118 18 0.417 -8.9324476410 20.4168308868 -14.1608591992 # SOLV-1118-TIP3-H2-HT + 3786 1119 60 -0.834 -21.4297133030 19.7426358984 -22.5412761831 # SOLV-1119-TIP3-OH2-OT + 3787 1119 18 0.417 -21.5467530075 20.7193386859 -22.4911043374 # SOLV-1119-TIP3-H1-HT + 3788 1119 18 0.417 -22.2745440251 19.4835456957 -22.9225866160 # SOLV-1119-TIP3-H2-HT + 3789 1120 60 -0.834 -20.7223080873 14.6326291104 -14.2309764124 # SOLV-1120-TIP3-OH2-OT + 3790 1120 18 0.417 -20.8476136207 14.5007742987 -15.1924950108 # SOLV-1120-TIP3-H1-HT + 3791 1120 18 0.417 -21.1035621294 13.7987894967 -13.8717045613 # SOLV-1120-TIP3-H2-HT + 3792 1121 60 -0.834 -21.9381848171 21.9060700307 -6.3657097318 # SOLV-1121-TIP3-OH2-OT + 3793 1121 18 0.417 -21.1683033506 21.3313463820 -6.2914401859 # SOLV-1121-TIP3-H1-HT + 3794 1121 18 0.417 -22.0613021142 22.1843410743 -5.4354678920 # SOLV-1121-TIP3-H2-HT + 3795 1122 60 -0.834 -17.2362993779 23.5587133930 -21.3009423955 # SOLV-1122-TIP3-OH2-OT + 3796 1122 18 0.417 -17.6147646892 23.1850237888 -20.4911983491 # SOLV-1122-TIP3-H1-HT + 3797 1122 18 0.417 -16.8602368144 22.7794816461 -21.7504929414 # SOLV-1122-TIP3-H2-HT + 3798 1123 60 -0.834 -17.7370398146 21.2851020388 -8.7809548774 # SOLV-1123-TIP3-OH2-OT + 3799 1123 18 0.417 -18.4416557983 21.9385419335 -8.9732833353 # SOLV-1123-TIP3-H1-HT + 3800 1123 18 0.417 -17.0446871606 21.5333889906 -9.4374103304 # SOLV-1123-TIP3-H2-HT + 3801 1124 60 -0.834 -16.0798502215 21.5716235412 -22.8290915806 # SOLV-1124-TIP3-OH2-OT + 3802 1124 18 0.417 -16.1142852131 21.4133359428 -23.7916662213 # SOLV-1124-TIP3-H1-HT + 3803 1124 18 0.417 -15.1102101557 21.5037656737 -22.6649818773 # SOLV-1124-TIP3-H2-HT + 3804 1125 60 -0.834 -12.2605590902 23.8196545926 -5.5178555474 # SOLV-1125-TIP3-OH2-OT + 3805 1125 18 0.417 -11.5695669256 23.1725068597 -5.7197490157 # SOLV-1125-TIP3-H1-HT + 3806 1125 18 0.417 -12.9056715074 23.2668526975 -5.0521194930 # SOLV-1125-TIP3-H2-HT + 3807 1126 60 -0.834 -17.2970522181 18.7166544187 -7.8850610348 # SOLV-1126-TIP3-OH2-OT + 3808 1126 18 0.417 -17.2179769817 18.0935721031 -8.6355839633 # SOLV-1126-TIP3-H1-HT + 3809 1126 18 0.417 -17.4321461660 19.5748384010 -8.3433426093 # SOLV-1126-TIP3-H2-HT + 3810 1127 60 -0.834 -16.9817412083 17.0328979551 -10.1950159304 # SOLV-1127-TIP3-OH2-OT + 3811 1127 18 0.417 -16.4430864276 17.4938027291 -10.8615409974 # SOLV-1127-TIP3-H1-HT + 3812 1127 18 0.417 -17.8562712059 16.9896271096 -10.6375508131 # SOLV-1127-TIP3-H2-HT + 3813 1128 60 -0.834 -15.6102819526 22.1248473810 -10.2290449744 # SOLV-1128-TIP3-OH2-OT + 3814 1128 18 0.417 -14.7100633548 21.9430455232 -10.5461116394 # SOLV-1128-TIP3-H1-HT + 3815 1128 18 0.417 -15.6558350004 23.0970224371 -10.2727951633 # SOLV-1128-TIP3-H2-HT + 3816 1129 60 -0.834 -11.2033666503 20.0945679029 -5.2471539634 # SOLV-1129-TIP3-OH2-OT + 3817 1129 18 0.417 -11.0635525652 19.1367117255 -5.2986455599 # SOLV-1129-TIP3-H1-HT + 3818 1129 18 0.417 -10.2911451746 20.4101465517 -5.1271778552 # SOLV-1129-TIP3-H2-HT + 3819 1130 60 -0.834 -9.9112278467 23.0027258587 -7.3154839746 # SOLV-1130-TIP3-OH2-OT + 3820 1130 18 0.417 -10.2021874587 23.9183733523 -7.2606201175 # SOLV-1130-TIP3-H1-HT + 3821 1130 18 0.417 -8.9407706740 23.0944122052 -7.1734844486 # SOLV-1130-TIP3-H2-HT + 3822 1131 60 -0.834 -18.9660987820 19.3605466103 -5.7095797742 # SOLV-1131-TIP3-OH2-OT + 3823 1131 18 0.417 -19.7478780969 18.7817143584 -5.8310770911 # SOLV-1131-TIP3-H1-HT + 3824 1131 18 0.417 -18.4705272943 19.2009541075 -6.5405333120 # SOLV-1131-TIP3-H2-HT + 3825 1132 60 -0.834 -16.3408773092 14.3181712185 -9.6815868142 # SOLV-1132-TIP3-OH2-OT + 3826 1132 18 0.417 -16.5813789758 15.2518095148 -9.8558553597 # SOLV-1132-TIP3-H1-HT + 3827 1132 18 0.417 -17.0699650902 13.8395321822 -10.1258455235 # SOLV-1132-TIP3-H2-HT + 3828 1133 60 -0.834 -15.0432367367 18.4444290702 -6.2930134529 # SOLV-1133-TIP3-OH2-OT + 3829 1133 18 0.417 -15.4846284780 18.1344323020 -5.4784598963 # SOLV-1133-TIP3-H1-HT + 3830 1133 18 0.417 -15.8224971583 18.4891872815 -6.8877471429 # SOLV-1133-TIP3-H2-HT + 3831 1134 60 -0.834 -12.4840280030 17.8666481506 -7.2508486806 # SOLV-1134-TIP3-OH2-OT + 3832 1134 18 0.417 -13.3820128117 17.8908153945 -6.8623155718 # SOLV-1134-TIP3-H1-HT + 3833 1134 18 0.417 -12.0035150585 17.3194320100 -6.5877400596 # SOLV-1134-TIP3-H2-HT + 3834 1135 60 -0.834 -11.0114016604 16.5725466832 -5.3677874136 # SOLV-1135-TIP3-OH2-OT + 3835 1135 18 0.417 -10.8555610120 15.6091579650 -5.4585593994 # SOLV-1135-TIP3-H1-HT + 3836 1135 18 0.417 -11.0816724237 16.6744076536 -4.3996447301 # SOLV-1135-TIP3-H2-HT + 3837 1136 60 -0.834 -20.9961395044 17.4597386499 -5.9011521271 # SOLV-1136-TIP3-OH2-OT + 3838 1136 18 0.417 -20.9699840149 16.6595504682 -6.4616309572 # SOLV-1136-TIP3-H1-HT + 3839 1136 18 0.417 -20.9033441885 17.0547917404 -5.0131577316 # SOLV-1136-TIP3-H2-HT + 3840 1137 60 -0.834 -16.2060075614 13.6831757284 -7.0195850908 # SOLV-1137-TIP3-OH2-OT + 3841 1137 18 0.417 -15.6265196793 12.9025181333 -7.1208479823 # SOLV-1137-TIP3-H1-HT + 3842 1137 18 0.417 -16.3232667892 13.9310367578 -7.9596961807 # SOLV-1137-TIP3-H2-HT + 3843 1138 60 -0.834 -15.6730257280 15.2988449915 -4.8958649904 # SOLV-1138-TIP3-OH2-OT + 3844 1138 18 0.417 -15.8129166920 14.7719460341 -5.7142313589 # SOLV-1138-TIP3-H1-HT + 3845 1138 18 0.417 -16.3054126760 16.0375077414 -5.0199942339 # SOLV-1138-TIP3-H2-HT + 3846 1139 60 -0.834 -5.5302797452 22.7221147100 -17.5503908549 # SOLV-1139-TIP3-OH2-OT + 3847 1139 18 0.417 -6.4147093138 22.3663066173 -17.3129935143 # SOLV-1139-TIP3-H1-HT + 3848 1139 18 0.417 -5.0488378022 22.7029413346 -16.7005610146 # SOLV-1139-TIP3-H2-HT + 3849 1140 60 -0.834 -5.4894025621 22.6118527952 -21.1015829102 # SOLV-1140-TIP3-OH2-OT + 3850 1140 18 0.417 -6.3008255906 23.0965675295 -21.3738025265 # SOLV-1140-TIP3-H1-HT + 3851 1140 18 0.417 -5.1068090036 23.2464357950 -20.4802262190 # SOLV-1140-TIP3-H2-HT + 3852 1141 60 -0.834 -7.2592813386 19.9388140606 -22.8309587843 # SOLV-1141-TIP3-OH2-OT + 3853 1141 18 0.417 -6.9678518939 20.3234806401 -23.6654162205 # SOLV-1141-TIP3-H1-HT + 3854 1141 18 0.417 -7.5516349582 19.0435682140 -23.1074768038 # SOLV-1141-TIP3-H2-HT + 3855 1142 60 -0.834 -8.0237205963 21.5143943626 -17.1100314974 # SOLV-1142-TIP3-OH2-OT + 3856 1142 18 0.417 -8.0056370183 20.5709962259 -17.3337569704 # SOLV-1142-TIP3-H1-HT + 3857 1142 18 0.417 -8.4323189663 21.4801306523 -16.2105458212 # SOLV-1142-TIP3-H2-HT + 3858 1143 60 -0.834 -23.4765786176 22.8922601942 -12.9868834578 # SOLV-1143-TIP3-OH2-OT + 3859 1143 18 0.417 -23.2052164903 22.9727989289 -13.9168307337 # SOLV-1143-TIP3-H1-HT + 3860 1143 18 0.417 -22.6029558411 22.8976488392 -12.5361785914 # SOLV-1143-TIP3-H2-HT + 3861 1144 60 -0.834 -7.2718223316 23.4181517971 -6.9390292738 # SOLV-1144-TIP3-OH2-OT + 3862 1144 18 0.417 -6.6447458295 22.6655147420 -6.9196546733 # SOLV-1144-TIP3-H1-HT + 3863 1144 18 0.417 -7.0078351677 23.8762347476 -7.7594754855 # SOLV-1144-TIP3-H2-HT + 3864 1145 60 -0.834 -5.6349445824 21.2094009026 -7.1001000792 # SOLV-1145-TIP3-OH2-OT + 3865 1145 18 0.417 -6.5205560898 20.7916561112 -7.2217579064 # SOLV-1145-TIP3-H1-HT + 3866 1145 18 0.417 -5.0988342952 20.3963726103 -6.9953255028 # SOLV-1145-TIP3-H2-HT + 3867 1146 60 -0.834 -8.0926959369 17.3729788062 -23.2197295436 # SOLV-1146-TIP3-OH2-OT + 3868 1146 18 0.417 -7.3527695038 16.8277186318 -22.8712969037 # SOLV-1146-TIP3-H1-HT + 3869 1146 18 0.417 -8.8132098983 17.1810409023 -22.5965025031 # SOLV-1146-TIP3-H2-HT + 3870 1147 60 -0.834 -8.1835879829 18.9813932430 -18.8069135849 # SOLV-1147-TIP3-OH2-OT + 3871 1147 18 0.417 -7.8943622604 18.0401273137 -18.7571880525 # SOLV-1147-TIP3-H1-HT + 3872 1147 18 0.417 -7.4140249866 19.3705485515 -19.2707477742 # SOLV-1147-TIP3-H2-HT + 3873 1148 60 -0.834 -7.8571372624 19.2457996730 -13.2288551547 # SOLV-1148-TIP3-OH2-OT + 3874 1148 18 0.417 -6.8982434079 19.4126369687 -13.3877554609 # SOLV-1148-TIP3-H1-HT + 3875 1148 18 0.417 -7.8909277125 19.4949164249 -12.2869258328 # SOLV-1148-TIP3-H2-HT + 3876 1149 60 -0.834 -7.5533100654 20.2695982887 -10.5726243448 # SOLV-1149-TIP3-OH2-OT + 3877 1149 18 0.417 -8.4024891312 20.4632591796 -10.1376713172 # SOLV-1149-TIP3-H1-HT + 3878 1149 18 0.417 -7.1845561218 21.1710838651 -10.6641210202 # SOLV-1149-TIP3-H2-HT + 3879 1150 60 -0.834 -22.9676697640 18.3767092276 -7.5543178436 # SOLV-1150-TIP3-OH2-OT + 3880 1150 18 0.417 -22.3260997766 18.1370328043 -6.8527140600 # SOLV-1150-TIP3-H1-HT + 3881 1150 18 0.417 -23.8136199688 18.3405129869 -7.0514288912 # SOLV-1150-TIP3-H2-HT + 3882 1151 60 -0.834 -5.5506696596 14.1664565097 -5.3493051749 # SOLV-1151-TIP3-OH2-OT + 3883 1151 18 0.417 -4.8312528071 13.6639174775 -5.7669964565 # SOLV-1151-TIP3-H1-HT + 3884 1151 18 0.417 -5.3840838344 15.0744138544 -5.6686331297 # SOLV-1151-TIP3-H2-HT + 3885 1152 60 -0.834 -7.5781562620 16.2742124321 -18.7137119377 # SOLV-1152-TIP3-OH2-OT + 3886 1152 18 0.417 -7.4301874318 15.8405088084 -17.8460826873 # SOLV-1152-TIP3-H1-HT + 3887 1152 18 0.417 -8.2676000505 15.6810096744 -19.0838087500 # SOLV-1152-TIP3-H2-HT + 3888 1153 60 -0.834 -22.1056339735 17.0025525771 -14.1866930126 # SOLV-1153-TIP3-OH2-OT + 3889 1153 18 0.417 -21.6940611131 16.1271719950 -14.0425895002 # SOLV-1153-TIP3-H1-HT + 3890 1153 18 0.417 -21.4709049127 17.5843009293 -13.7421037317 # SOLV-1153-TIP3-H2-HT + 3891 1154 60 -0.834 -23.5218213470 20.2214205121 -12.5377640197 # SOLV-1154-TIP3-OH2-OT + 3892 1154 18 0.417 -22.8181348219 20.0668121367 -13.1917620921 # SOLV-1154-TIP3-H1-HT + 3893 1154 18 0.417 -23.6122289960 21.1915040211 -12.5779471045 # SOLV-1154-TIP3-H2-HT + 3894 1155 60 -0.834 -5.8528000261 16.3080377386 -7.0545790492 # SOLV-1155-TIP3-OH2-OT + 3895 1155 18 0.417 -6.6696721628 16.7738247560 -6.7847578008 # SOLV-1155-TIP3-H1-HT + 3896 1155 18 0.417 -6.1888496711 15.7683954863 -7.7929957351 # SOLV-1155-TIP3-H2-HT + 3897 1156 60 -0.834 -5.8950313842 16.1073316473 -22.1402058845 # SOLV-1156-TIP3-OH2-OT + 3898 1156 18 0.417 -5.2010054595 15.6473776898 -22.6297821229 # SOLV-1156-TIP3-H1-HT + 3899 1156 18 0.417 -5.3653591172 16.8159096662 -21.7151846149 # SOLV-1156-TIP3-H2-HT + 3900 1157 60 -0.834 -23.0513958576 16.0554773378 -19.0751167202 # SOLV-1157-TIP3-OH2-OT + 3901 1157 18 0.417 -23.9047691932 16.4733896184 -18.8996224371 # SOLV-1157-TIP3-H1-HT + 3902 1157 18 0.417 -22.5453683508 16.8457817917 -19.3871219989 # SOLV-1157-TIP3-H2-HT + 3903 1158 60 -0.834 -23.7144001939 14.7927917734 -10.6298898312 # SOLV-1158-TIP3-OH2-OT + 3904 1158 18 0.417 -24.6221101480 14.6755592035 -10.2719075391 # SOLV-1158-TIP3-H1-HT + 3905 1158 18 0.417 -23.6650295887 15.7503699446 -10.7323662420 # SOLV-1158-TIP3-H2-HT + 3906 1159 60 -0.834 -6.8353712662 14.3411606222 -8.9970380627 # SOLV-1159-TIP3-OH2-OT + 3907 1159 18 0.417 -7.5864080809 14.4636141217 -9.6013663346 # SOLV-1159-TIP3-H1-HT + 3908 1159 18 0.417 -6.5656862078 13.4173085912 -9.2025495455 # SOLV-1159-TIP3-H2-HT + 3909 1160 60 -0.834 -13.5685112525 15.7817653373 -14.7148395725 # SOLV-1160-TIP3-OH2-OT + 3910 1160 18 0.417 -14.0958168701 15.0165436753 -14.4288881399 # SOLV-1160-TIP3-H1-HT + 3911 1160 18 0.417 -12.7434331647 15.3605598584 -15.0371362401 # SOLV-1160-TIP3-H2-HT + 3912 1161 60 -0.834 -8.4925622318 13.9255630886 -14.6742249887 # SOLV-1161-TIP3-OH2-OT + 3913 1161 18 0.417 -7.8635847110 14.5020759914 -15.1632828138 # SOLV-1161-TIP3-H1-HT + 3914 1161 18 0.417 -9.3251927562 14.4193904230 -14.7745026984 # SOLV-1161-TIP3-H2-HT + 3915 1162 60 -0.834 -6.7166067336 15.0547019059 -16.4050232864 # SOLV-1162-TIP3-OH2-OT + 3916 1162 18 0.417 -5.9928530839 14.4395640021 -16.6466072809 # SOLV-1162-TIP3-H1-HT + 3917 1162 18 0.417 -6.1957481796 15.8746532112 -16.2374838255 # SOLV-1162-TIP3-H2-HT + 3918 1163 60 -0.834 -21.0880920023 14.2845233981 -16.9649080375 # SOLV-1163-TIP3-OH2-OT + 3919 1163 18 0.417 -21.9678631291 14.0755402003 -17.3013380273 # SOLV-1163-TIP3-H1-HT + 3920 1163 18 0.417 -20.6538618986 13.4014849304 -17.0318909907 # SOLV-1163-TIP3-H2-HT + 3921 1164 60 -0.834 -22.4291799120 14.2930095348 -21.0759336749 # SOLV-1164-TIP3-OH2-OT + 3922 1164 18 0.417 -21.7997485998 14.7941652677 -21.6365246032 # SOLV-1164-TIP3-H1-HT + 3923 1164 18 0.417 -22.6848783857 15.0094578508 -20.4649992701 # SOLV-1164-TIP3-H2-HT + 3924 1165 60 -0.834 -16.4123426818 14.0921750221 -16.9206672019 # SOLV-1165-TIP3-OH2-OT + 3925 1165 18 0.417 -15.6386313613 14.5546836593 -17.2830853581 # SOLV-1165-TIP3-H1-HT + 3926 1165 18 0.417 -16.2371373665 14.1201623852 -15.9667396569 # SOLV-1165-TIP3-H2-HT + 3927 1166 60 -0.834 -11.1961929563 14.5396662560 -15.4835850414 # SOLV-1166-TIP3-OH2-OT + 3928 1166 18 0.417 -10.8529080695 14.2630452261 -16.3421533240 # SOLV-1166-TIP3-H1-HT + 3929 1166 18 0.417 -11.4593800198 13.6720083066 -15.0939024699 # SOLV-1166-TIP3-H2-HT + 3930 1167 60 -0.834 -9.5867496843 14.6270419217 -19.6444119903 # SOLV-1167-TIP3-OH2-OT + 3931 1167 18 0.417 -10.4035193561 15.1508067268 -19.5438883607 # SOLV-1167-TIP3-H1-HT + 3932 1167 18 0.417 -9.9407642765 13.7219801146 -19.5032493496 # SOLV-1167-TIP3-H2-HT + 3933 1168 60 -0.834 -20.5505145699 16.0823029614 -22.0999692691 # SOLV-1168-TIP3-OH2-OT + 3934 1168 18 0.417 -20.1997500617 15.5847771723 -22.8643527111 # SOLV-1168-TIP3-H1-HT + 3935 1168 18 0.417 -19.7313446166 16.3680541134 -21.6484416925 # SOLV-1168-TIP3-H2-HT + 3936 1169 60 -0.834 -15.4242976162 16.5427876602 -20.1769467212 # SOLV-1169-TIP3-OH2-OT + 3937 1169 18 0.417 -15.0376414003 15.9650764399 -19.4924923593 # SOLV-1169-TIP3-H1-HT + 3938 1169 18 0.417 -15.2831395610 17.4049386213 -19.7279343801 # SOLV-1169-TIP3-H2-HT + 3939 1170 60 -0.834 -21.1026954983 15.0525273204 -7.4695149242 # SOLV-1170-TIP3-OH2-OT + 3940 1170 18 0.417 -21.6940512772 14.3472002757 -7.1146774567 # SOLV-1170-TIP3-H1-HT + 3941 1170 18 0.417 -20.2755937109 14.8119704884 -7.0001886902 # SOLV-1170-TIP3-H2-HT + 3942 1171 60 -0.834 -19.0679091203 14.3139988894 -5.7266621044 # SOLV-1171-TIP3-OH2-OT + 3943 1171 18 0.417 -18.1896059798 13.9743479048 -5.9708128773 # SOLV-1171-TIP3-H1-HT + 3944 1171 18 0.417 -19.4544133914 13.5453072384 -5.2558224915 # SOLV-1171-TIP3-H2-HT + 3945 1172 60 -0.834 -10.5700546144 13.8441146821 -5.5842595489 # SOLV-1172-TIP3-OH2-OT + 3946 1172 18 0.417 -10.6320127936 13.3527951940 -4.7361978179 # SOLV-1172-TIP3-H1-HT + 3947 1172 18 0.417 -9.6266272445 13.7036165319 -5.8196810306 # SOLV-1172-TIP3-H2-HT + 3948 1173 60 -0.834 6.6796390281 23.8486710335 -17.2701192117 # SOLV-1173-TIP3-OH2-OT + 3949 1173 18 0.417 6.1268216267 24.6567388116 -17.2990644172 # SOLV-1173-TIP3-H1-HT + 3950 1173 18 0.417 6.1549848664 23.2977159235 -17.8886234625 # SOLV-1173-TIP3-H2-HT + 3951 1174 60 -0.834 6.2398517996 22.8121903378 -13.5081496798 # SOLV-1174-TIP3-OH2-OT + 3952 1174 18 0.417 6.0408389316 22.4677665722 -12.6096682349 # SOLV-1174-TIP3-H1-HT + 3953 1174 18 0.417 5.7147147667 22.1743977728 -14.0229685454 # SOLV-1174-TIP3-H2-HT + 3954 1175 60 -0.834 -1.9050370319 22.4569186676 -12.0146044910 # SOLV-1175-TIP3-OH2-OT + 3955 1175 18 0.417 -1.8974880761 21.6013095522 -11.5445633714 # SOLV-1175-TIP3-H1-HT + 3956 1175 18 0.417 -1.3568358179 22.9805600660 -11.4131656276 # SOLV-1175-TIP3-H2-HT + 3957 1176 60 -0.834 -4.1448539991 20.3981489496 -18.3856378156 # SOLV-1176-TIP3-OH2-OT + 3958 1176 18 0.417 -4.5298750734 21.2387979460 -18.0743791995 # SOLV-1176-TIP3-H1-HT + 3959 1176 18 0.417 -4.8387138793 20.1055059387 -18.9984270518 # SOLV-1176-TIP3-H2-HT + 3960 1177 60 -0.834 -3.5952410794 22.5529091877 -15.5195207294 # SOLV-1177-TIP3-OH2-OT + 3961 1177 18 0.417 -3.4392467559 21.6291395567 -15.2122785683 # SOLV-1177-TIP3-H1-HT + 3962 1177 18 0.417 -2.7340571879 22.7490483724 -15.9077555329 # SOLV-1177-TIP3-H2-HT + 3963 1178 60 -0.834 0.6412262302 17.8033238070 -15.4772446037 # SOLV-1178-TIP3-OH2-OT + 3964 1178 18 0.417 0.7846664244 18.6487362160 -15.9518142654 # SOLV-1178-TIP3-H1-HT + 3965 1178 18 0.417 0.1651542084 17.2906123198 -16.1603616287 # SOLV-1178-TIP3-H2-HT + 3966 1179 60 -0.834 8.4871334731 17.9306179172 -17.2838502442 # SOLV-1179-TIP3-OH2-OT + 3967 1179 18 0.417 8.9456244412 17.5861780238 -16.4822658691 # SOLV-1179-TIP3-H1-HT + 3968 1179 18 0.417 9.2128076887 18.4230168837 -17.7010134980 # SOLV-1179-TIP3-H2-HT + 3969 1180 60 -0.834 -2.9316496942 20.0373146482 -14.7919956141 # SOLV-1180-TIP3-OH2-OT + 3970 1180 18 0.417 -2.2493996749 19.6286805891 -14.2211859574 # SOLV-1180-TIP3-H1-HT + 3971 1180 18 0.417 -2.6340195611 19.7183109333 -15.6700604097 # SOLV-1180-TIP3-H2-HT + 3972 1181 60 -0.834 2.1129318176 21.7003708237 -15.1654155187 # SOLV-1181-TIP3-OH2-OT + 3973 1181 18 0.417 2.9377762577 21.2252445627 -14.9159729653 # SOLV-1181-TIP3-H1-HT + 3974 1181 18 0.417 1.6996188368 21.0490260381 -15.7735733597 # SOLV-1181-TIP3-H2-HT + 3975 1182 60 -0.834 -0.6421927418 16.7702341434 -11.4236309459 # SOLV-1182-TIP3-OH2-OT + 3976 1182 18 0.417 -0.8827627580 17.4032072044 -12.1275983157 # SOLV-1182-TIP3-H1-HT + 3977 1182 18 0.417 -1.3545148785 16.9538561365 -10.7731695924 # SOLV-1182-TIP3-H2-HT + 3978 1183 60 -0.834 9.9051634303 17.3824053164 -15.0201458333 # SOLV-1183-TIP3-OH2-OT + 3979 1183 18 0.417 9.1898188496 17.3579668320 -14.3451658952 # SOLV-1183-TIP3-H1-HT + 3980 1183 18 0.417 10.5125897948 18.0016503645 -14.5762887254 # SOLV-1183-TIP3-H2-HT + 3981 1184 60 -0.834 -1.0122154968 18.5728373728 -13.4792082702 # SOLV-1184-TIP3-OH2-OT + 3982 1184 18 0.417 -0.4035465910 19.1552213009 -12.9678457783 # SOLV-1184-TIP3-H1-HT + 3983 1184 18 0.417 -0.3785300832 18.2253024552 -14.1513402768 # SOLV-1184-TIP3-H2-HT + 3984 1185 60 -0.834 10.5090693560 16.3887930787 -11.4890733481 # SOLV-1185-TIP3-OH2-OT + 3985 1185 18 0.417 9.7959952071 16.9591456488 -11.1346010134 # SOLV-1185-TIP3-H1-HT + 3986 1185 18 0.417 10.0661625247 16.2499078490 -12.3447585821 # SOLV-1185-TIP3-H2-HT + 3987 1186 60 -0.834 2.9489417101 13.8329681738 -14.0816153090 # SOLV-1186-TIP3-OH2-OT + 3988 1186 18 0.417 2.6329882804 12.9135070559 -13.9869291736 # SOLV-1186-TIP3-H1-HT + 3989 1186 18 0.417 2.1940561183 14.3231250431 -13.6912682671 # SOLV-1186-TIP3-H2-HT + 3990 1187 60 -0.834 5.3782667607 22.7349319705 -19.4184281394 # SOLV-1187-TIP3-OH2-OT + 3991 1187 18 0.417 4.5834627467 23.0812979731 -19.8428140636 # SOLV-1187-TIP3-H1-HT + 3992 1187 18 0.417 6.0124620119 22.7148278689 -20.1598596296 # SOLV-1187-TIP3-H2-HT + 3993 1188 60 -0.834 5.4533073029 21.4980768758 -22.3475988431 # SOLV-1188-TIP3-OH2-OT + 3994 1188 18 0.417 6.2933704818 21.5859359048 -21.8599911510 # SOLV-1188-TIP3-H1-HT + 3995 1188 18 0.417 5.7104941159 20.9899238986 -23.1267661099 # SOLV-1188-TIP3-H2-HT + 3996 1189 60 -0.834 12.3170688142 22.8201549488 -11.0285756378 # SOLV-1189-TIP3-OH2-OT + 3997 1189 18 0.417 11.6085506002 22.8826983061 -11.6946376541 # SOLV-1189-TIP3-H1-HT + 3998 1189 18 0.417 13.1120718971 22.8710751929 -11.6069254946 # SOLV-1189-TIP3-H2-HT + 3999 1190 60 -0.834 8.9025610465 22.8097788098 -18.5238818605 # SOLV-1190-TIP3-OH2-OT + 4000 1190 18 0.417 8.2402038494 23.0617150205 -17.8456071523 # SOLV-1190-TIP3-H1-HT + 4001 1190 18 0.417 9.5965176992 22.3842675376 -17.9720172374 # SOLV-1190-TIP3-H2-HT + 4002 1191 60 -0.834 8.9007479837 21.3323944870 -9.4699702646 # SOLV-1191-TIP3-OH2-OT + 4003 1191 18 0.417 8.8026154548 21.9334528238 -8.7047578646 # SOLV-1191-TIP3-H1-HT + 4004 1191 18 0.417 8.5802384320 21.8748574311 -10.2084324481 # SOLV-1191-TIP3-H2-HT + 4005 1192 60 -0.834 -0.2201803384 23.0429164387 -16.4661970076 # SOLV-1192-TIP3-OH2-OT + 4006 1192 18 0.417 0.0047353966 22.8802891177 -17.4037804290 # SOLV-1192-TIP3-H1-HT + 4007 1192 18 0.417 0.6030635006 22.7625663136 -16.0294217875 # SOLV-1192-TIP3-H2-HT + 4008 1193 60 -0.834 1.1115169206 22.4565747814 -12.7529561678 # SOLV-1193-TIP3-OH2-OT + 4009 1193 18 0.417 1.4465477916 22.2279875223 -13.6467756657 # SOLV-1193-TIP3-H1-HT + 4010 1193 18 0.417 0.8977451629 23.4072827729 -12.8491129078 # SOLV-1193-TIP3-H2-HT + 4011 1194 60 -0.834 7.6988678616 22.2155329067 -20.8983885872 # SOLV-1194-TIP3-OH2-OT + 4012 1194 18 0.417 8.1864069812 22.5280864052 -20.1028327186 # SOLV-1194-TIP3-H1-HT + 4013 1194 18 0.417 8.2694269038 22.5708934092 -21.6238363286 # SOLV-1194-TIP3-H2-HT + 4014 1195 60 -0.834 -1.0568954612 23.0406339314 -9.2047514290 # SOLV-1195-TIP3-OH2-OT + 4015 1195 18 0.417 -1.0857645308 23.8901892486 -8.7398618043 # SOLV-1195-TIP3-H1-HT + 4016 1195 18 0.417 -2.0054836951 22.7886890008 -9.1267516796 # SOLV-1195-TIP3-H2-HT + 4017 1196 60 -0.834 11.6152446014 13.8948394131 -21.0147610529 # SOLV-1196-TIP3-OH2-OT + 4018 1196 18 0.417 10.7112537061 14.1531429567 -20.7425924487 # SOLV-1196-TIP3-H1-HT + 4019 1196 18 0.417 11.9566267151 14.7341429476 -21.3825989698 # SOLV-1196-TIP3-H2-HT + 4020 1197 60 -0.834 -0.4915781663 22.8678511357 -19.2909627669 # SOLV-1197-TIP3-OH2-OT + 4021 1197 18 0.417 -0.6898314572 23.5047977066 -19.9904652014 # SOLV-1197-TIP3-H1-HT + 4022 1197 18 0.417 -0.9230854512 22.0669063629 -19.6122838543 # SOLV-1197-TIP3-H2-HT + 4023 1198 60 -0.834 10.8266242117 19.9859067471 -7.1564082817 # SOLV-1198-TIP3-OH2-OT + 4024 1198 18 0.417 10.0105054081 20.1488920261 -7.6570538822 # SOLV-1198-TIP3-H1-HT + 4025 1198 18 0.417 10.9560165923 19.0421110772 -7.3690460624 # SOLV-1198-TIP3-H2-HT + 4026 1199 60 -0.834 0.5084084170 14.8563797646 -13.0113483080 # SOLV-1199-TIP3-OH2-OT + 4027 1199 18 0.417 -0.2734659094 14.8360552676 -13.6019997774 # SOLV-1199-TIP3-H1-HT + 4028 1199 18 0.417 0.2251237661 15.5718882564 -12.4023884795 # SOLV-1199-TIP3-H2-HT + 4029 1200 60 -0.834 5.3247963160 14.1982730704 -9.8170595777 # SOLV-1200-TIP3-OH2-OT + 4030 1200 18 0.417 5.8798727351 13.9680252580 -9.0458269980 # SOLV-1200-TIP3-H1-HT + 4031 1200 18 0.417 4.4614196341 14.3882394321 -9.4180263844 # SOLV-1200-TIP3-H2-HT + 4032 1201 60 -0.834 8.5657389121 18.6138956389 -8.5787280689 # SOLV-1201-TIP3-OH2-OT + 4033 1201 18 0.417 7.7316186994 18.3028238726 -8.1658771138 # SOLV-1201-TIP3-H1-HT + 4034 1201 18 0.417 8.2471326247 19.2932563222 -9.1966967349 # SOLV-1201-TIP3-H2-HT + 4035 1202 60 -0.834 9.3661987831 22.9452742253 -22.8849550245 # SOLV-1202-TIP3-OH2-OT + 4036 1202 18 0.417 9.7977806981 22.8380145421 -23.7503515913 # SOLV-1202-TIP3-H1-HT + 4037 1202 18 0.417 10.0649264711 23.4729724616 -22.4438552982 # SOLV-1202-TIP3-H2-HT + 4038 1203 60 -0.834 5.1669822089 17.3723162271 -22.4862060063 # SOLV-1203-TIP3-OH2-OT + 4039 1203 18 0.417 4.5462641611 17.1471808542 -21.7740986723 # SOLV-1203-TIP3-H1-HT + 4040 1203 18 0.417 4.7545952322 16.9254870571 -23.2455744312 # SOLV-1203-TIP3-H2-HT + 4041 1204 60 -0.834 0.6390907713 19.9710710322 -11.8132096193 # SOLV-1204-TIP3-OH2-OT + 4042 1204 18 0.417 -0.0790953319 20.0691145205 -11.1510361839 # SOLV-1204-TIP3-H1-HT + 4043 1204 18 0.417 0.7809025011 20.9071745328 -12.0867343769 # SOLV-1204-TIP3-H2-HT + 4044 1205 60 -0.834 0.7042519670 20.1008622432 -16.9411632439 # SOLV-1205-TIP3-OH2-OT + 4045 1205 18 0.417 -0.2689885249 20.0147758099 -17.0321073786 # SOLV-1205-TIP3-H1-HT + 4046 1205 18 0.417 0.9815709160 19.7947949877 -17.8330381389 # SOLV-1205-TIP3-H2-HT + 4047 1206 60 -0.834 6.1118158056 20.3063887070 -18.2855375848 # SOLV-1206-TIP3-OH2-OT + 4048 1206 18 0.417 5.8332350189 21.1453036503 -18.7074313177 # SOLV-1206-TIP3-H1-HT + 4049 1206 18 0.417 6.8138660448 19.9904168940 -18.8905796689 # SOLV-1206-TIP3-H2-HT + 4050 1207 60 -0.834 5.2568665080 20.6767416120 -6.9406973425 # SOLV-1207-TIP3-OH2-OT + 4051 1207 18 0.417 4.7358395164 19.9171023606 -6.5939671354 # SOLV-1207-TIP3-H1-HT + 4052 1207 18 0.417 6.1136712089 20.5096967206 -6.5003336495 # SOLV-1207-TIP3-H2-HT + 4053 1208 60 -0.834 6.8512959915 19.9438572722 -15.6311000329 # SOLV-1208-TIP3-OH2-OT + 4054 1208 18 0.417 6.5454710354 20.1706040996 -16.5327226497 # SOLV-1208-TIP3-H1-HT + 4055 1208 18 0.417 7.2353116296 19.0663878572 -15.7885323408 # SOLV-1208-TIP3-H2-HT + 4056 1209 60 -0.834 -1.6246606858 20.1504833157 -10.3011842279 # SOLV-1209-TIP3-OH2-OT + 4057 1209 18 0.417 -1.6281233093 20.5916310786 -9.4411576610 # SOLV-1209-TIP3-H1-HT + 4058 1209 18 0.417 -2.0371323301 19.2902772644 -10.0828231835 # SOLV-1209-TIP3-H2-HT + 4059 1210 60 -0.834 2.1776815589 17.1284231653 -23.5075650272 # SOLV-1210-TIP3-OH2-OT + 4060 1210 18 0.417 1.6124737676 17.1902363828 -22.7181183690 # SOLV-1210-TIP3-H1-HT + 4061 1210 18 0.417 1.5635406583 17.4069654824 -24.2158407228 # SOLV-1210-TIP3-H2-HT + 4062 1211 60 -0.834 -4.9789413700 17.1115552917 -16.3077935329 # SOLV-1211-TIP3-OH2-OT + 4063 1211 18 0.417 -4.4386912237 17.2105542843 -15.4963703285 # SOLV-1211-TIP3-H1-HT + 4064 1211 18 0.417 -4.3206987614 16.9086479226 -16.9837896624 # SOLV-1211-TIP3-H2-HT + 4065 1212 60 -0.834 -4.2642572108 18.0200085919 -20.9817569954 # SOLV-1212-TIP3-OH2-OT + 4066 1212 18 0.417 -3.4924669520 18.4856682206 -21.3680072671 # SOLV-1212-TIP3-H1-HT + 4067 1212 18 0.417 -4.8258339836 18.7839178302 -20.7456287161 # SOLV-1212-TIP3-H2-HT + 4068 1213 60 -0.834 5.9964158389 21.1907296372 -11.3139518850 # SOLV-1213-TIP3-OH2-OT + 4069 1213 18 0.417 6.7096403701 20.6754597740 -11.7242476161 # SOLV-1213-TIP3-H1-HT + 4070 1213 18 0.417 5.6884765760 20.5398331760 -10.6486939805 # SOLV-1213-TIP3-H2-HT + 4071 1214 60 -0.834 3.3987962084 17.7649945740 -16.1496335507 # SOLV-1214-TIP3-OH2-OT + 4072 1214 18 0.417 2.5803071455 17.6544924531 -15.6347168363 # SOLV-1214-TIP3-H1-HT + 4073 1214 18 0.417 3.9875195517 17.1068932116 -15.7270737834 # SOLV-1214-TIP3-H2-HT + 4074 1215 60 -0.834 -1.8922572719 19.2759323947 -17.2407324454 # SOLV-1215-TIP3-OH2-OT + 4075 1215 18 0.417 -2.6731812687 19.5483582690 -17.7747062051 # SOLV-1215-TIP3-H1-HT + 4076 1215 18 0.417 -1.6800020820 18.3873198111 -17.5881270409 # SOLV-1215-TIP3-H2-HT + 4077 1216 60 -0.834 1.3290078651 19.1420514076 -19.3958731594 # SOLV-1216-TIP3-OH2-OT + 4078 1216 18 0.417 2.3041189064 19.1461306352 -19.2776000233 # SOLV-1216-TIP3-H1-HT + 4079 1216 18 0.417 1.1989161165 19.6720414206 -20.2151193923 # SOLV-1216-TIP3-H2-HT + 4080 1217 60 -0.834 0.6613227876 20.3106903291 -21.7345825595 # SOLV-1217-TIP3-OH2-OT + 4081 1217 18 0.417 -0.0614703651 20.2331581914 -22.3683558083 # SOLV-1217-TIP3-H1-HT + 4082 1217 18 0.417 1.3697383132 20.7436441240 -22.2548745942 # SOLV-1217-TIP3-H2-HT + 4083 1218 60 -0.834 4.4866613550 20.5295197083 -14.1947021608 # SOLV-1218-TIP3-OH2-OT + 4084 1218 18 0.417 5.2825450260 20.1294660186 -14.6030031584 # SOLV-1218-TIP3-H1-HT + 4085 1218 18 0.417 4.2911639164 19.8913533187 -13.4857422770 # SOLV-1218-TIP3-H2-HT + 4086 1219 60 -0.834 -0.8275821921 16.6143715011 -17.5775823603 # SOLV-1219-TIP3-OH2-OT + 4087 1219 18 0.417 -1.3886599133 15.8380753767 -17.3469801672 # SOLV-1219-TIP3-H1-HT + 4088 1219 18 0.417 -0.2607929022 16.2277656524 -18.2552102984 # SOLV-1219-TIP3-H2-HT + 4089 1220 60 -0.834 3.2136930502 18.9533908408 -11.7336321135 # SOLV-1220-TIP3-OH2-OT + 4090 1220 18 0.417 2.3791609587 19.4628847574 -11.6973703557 # SOLV-1220-TIP3-H1-HT + 4091 1220 18 0.417 3.7297304674 19.3034397968 -10.9859066320 # SOLV-1220-TIP3-H2-HT + 4092 1221 60 -0.834 7.9226685077 17.5779524549 -21.8414610213 # SOLV-1221-TIP3-OH2-OT + 4093 1221 18 0.417 6.9936215913 17.5343603553 -22.1492817843 # SOLV-1221-TIP3-H1-HT + 4094 1221 18 0.417 7.9334403247 18.3990863542 -21.3130842752 # SOLV-1221-TIP3-H2-HT + 4095 1222 60 -0.834 8.1783598874 19.6155853703 -20.0234012115 # SOLV-1222-TIP3-OH2-OT + 4096 1222 18 0.417 9.0514053404 19.4989875253 -19.5975666390 # SOLV-1222-TIP3-H1-HT + 4097 1222 18 0.417 8.2221585928 20.5311214340 -20.3575434481 # SOLV-1222-TIP3-H2-HT + 4098 1223 60 -0.834 -3.7544615321 22.4436484947 -8.9181010427 # SOLV-1223-TIP3-OH2-OT + 4099 1223 18 0.417 -3.9705765702 22.1793823167 -8.0060737756 # SOLV-1223-TIP3-H1-HT + 4100 1223 18 0.417 -4.6240209140 22.4087754704 -9.3297619629 # SOLV-1223-TIP3-H2-HT + 4101 1224 60 -0.834 2.9285223921 22.2167043216 -6.7381269079 # SOLV-1224-TIP3-OH2-OT + 4102 1224 18 0.417 2.3128958890 21.8678771585 -7.4063305756 # SOLV-1224-TIP3-H1-HT + 4103 1224 18 0.417 3.7681807304 21.7821196841 -6.9916800596 # SOLV-1224-TIP3-H2-HT + 4104 1225 60 -0.834 12.7926668120 20.0078780588 -20.3948646029 # SOLV-1225-TIP3-OH2-OT + 4105 1225 18 0.417 12.2879124076 19.8505737962 -21.2286182106 # SOLV-1225-TIP3-H1-HT + 4106 1225 18 0.417 13.0128548662 20.9533007104 -20.5608271818 # SOLV-1225-TIP3-H2-HT + 4107 1226 60 -0.834 8.8560411472 22.7053859539 -12.3489762000 # SOLV-1226-TIP3-OH2-OT + 4108 1226 18 0.417 7.9788837436 22.8063635431 -12.7549411906 # SOLV-1226-TIP3-H1-HT + 4109 1226 18 0.417 9.4260275155 22.7197970752 -13.1332772511 # SOLV-1226-TIP3-H2-HT + 4110 1227 60 -0.834 -3.0437447720 22.5569877250 -22.3413137850 # SOLV-1227-TIP3-OH2-OT + 4111 1227 18 0.417 -2.8994808822 23.3791151608 -21.8228254122 # SOLV-1227-TIP3-H1-HT + 4112 1227 18 0.417 -3.9733383037 22.3968823170 -22.0837254474 # SOLV-1227-TIP3-H2-HT + 4113 1228 60 -0.834 -2.6375170871 17.5523501835 -9.6845352799 # SOLV-1228-TIP3-OH2-OT + 4114 1228 18 0.417 -3.5975285004 17.6961142689 -9.7797264561 # SOLV-1228-TIP3-H1-HT + 4115 1228 18 0.417 -2.6006771168 17.0020270871 -8.8870094461 # SOLV-1228-TIP3-H2-HT + 4116 1229 60 -0.834 7.1405507861 16.4145477303 -19.1134558491 # SOLV-1229-TIP3-OH2-OT + 4117 1229 18 0.417 7.2846148243 16.9332316854 -19.9220072223 # SOLV-1229-TIP3-H1-HT + 4118 1229 18 0.417 7.5768460628 16.9848765918 -18.4364141314 # SOLV-1229-TIP3-H2-HT + 4119 1230 60 -0.834 3.9176116185 18.7247160072 -18.6260591228 # SOLV-1230-TIP3-OH2-OT + 4120 1230 18 0.417 4.7159028738 19.2739161860 -18.4704592105 # SOLV-1230-TIP3-H1-HT + 4121 1230 18 0.417 3.7313641397 18.4353222204 -17.6988833525 # SOLV-1230-TIP3-H2-HT + 4122 1231 60 -0.834 5.0212218652 19.4605022706 -9.4276497027 # SOLV-1231-TIP3-OH2-OT + 4123 1231 18 0.417 5.1027547065 19.9706901623 -8.5963731755 # SOLV-1231-TIP3-H1-HT + 4124 1231 18 0.417 5.3127173830 18.5844562531 -9.1266841296 # SOLV-1231-TIP3-H2-HT + 4125 1232 60 -0.834 4.9009371496 15.2978638889 -17.9594161582 # SOLV-1232-TIP3-OH2-OT + 4126 1232 18 0.417 5.0063387493 15.5426941181 -17.0099598459 # SOLV-1232-TIP3-H1-HT + 4127 1232 18 0.417 5.7166427484 15.7045940881 -18.3334999019 # SOLV-1232-TIP3-H2-HT + 4128 1233 60 -0.834 0.7892214257 16.9077713200 -20.9825970509 # SOLV-1233-TIP3-OH2-OT + 4129 1233 18 0.417 0.6587896506 17.6963003811 -20.4194710856 # SOLV-1233-TIP3-H1-HT + 4130 1233 18 0.417 1.6998519484 16.6715738168 -20.7120577296 # SOLV-1233-TIP3-H2-HT + 4131 1234 60 -0.834 10.9746400105 17.4795848732 -8.5252253772 # SOLV-1234-TIP3-OH2-OT + 4132 1234 18 0.417 10.0378761478 17.7937666779 -8.5426963269 # SOLV-1234-TIP3-H1-HT + 4133 1234 18 0.417 11.0347999242 17.0584995249 -9.3909356096 # SOLV-1234-TIP3-H2-HT + 4134 1235 60 -0.834 9.3398730349 20.8256038584 -14.7563281336 # SOLV-1235-TIP3-OH2-OT + 4135 1235 18 0.417 8.3904400652 20.6270191895 -14.8828670488 # SOLV-1235-TIP3-H1-HT + 4136 1235 18 0.417 9.5826955716 20.1385895284 -14.1130525437 # SOLV-1235-TIP3-H2-HT + 4137 1236 60 -0.834 -2.7217608964 19.8185850388 -22.4647024526 # SOLV-1236-TIP3-OH2-OT + 4138 1236 18 0.417 -2.6439594736 20.7913366295 -22.3609775728 # SOLV-1236-TIP3-H1-HT + 4139 1236 18 0.417 -3.2242353564 19.7823083342 -23.2924115173 # SOLV-1236-TIP3-H2-HT + 4140 1237 60 -0.834 -1.9507893549 14.6971028587 -14.2691166978 # SOLV-1237-TIP3-OH2-OT + 4141 1237 18 0.417 -2.0476361315 14.6023089948 -15.2398325294 # SOLV-1237-TIP3-H1-HT + 4142 1237 18 0.417 -2.3251878329 13.8501077993 -13.9493014380 # SOLV-1237-TIP3-H2-HT + 4143 1238 60 -0.834 -2.6024962169 22.3839535205 -6.0456702367 # SOLV-1238-TIP3-OH2-OT + 4144 1238 18 0.417 -2.5640168836 21.4178215961 -6.0117600507 # SOLV-1238-TIP3-H1-HT + 4145 1238 18 0.417 -2.8095248201 22.5631007138 -5.1055696629 # SOLV-1238-TIP3-H2-HT + 4146 1239 60 -0.834 1.5830308337 23.5693652312 -21.2837306416 # SOLV-1239-TIP3-OH2-OT + 4147 1239 18 0.417 1.3500981068 23.1606830893 -20.4410611351 # SOLV-1239-TIP3-H1-HT + 4148 1239 18 0.417 1.9678197803 22.8285066257 -21.7891686007 # SOLV-1239-TIP3-H2-HT + 4149 1240 60 -0.834 1.1006984202 21.2438263020 -8.8178955445 # SOLV-1240-TIP3-OH2-OT + 4150 1240 18 0.417 0.3966726933 21.8976686812 -9.0084372037 # SOLV-1240-TIP3-H1-HT + 4151 1240 18 0.417 1.8114965173 21.5135478892 -9.4441595048 # SOLV-1240-TIP3-H2-HT + 4152 1241 60 -0.834 2.7719257241 21.6394597064 -22.8511638842 # SOLV-1241-TIP3-OH2-OT + 4153 1241 18 0.417 2.7937972814 21.3867891924 -23.7915308301 # SOLV-1241-TIP3-H1-HT + 4154 1241 18 0.417 3.7315374176 21.5863320005 -22.6293833030 # SOLV-1241-TIP3-H2-HT + 4155 1242 60 -0.834 6.6903464741 23.8632055232 -5.4617131977 # SOLV-1242-TIP3-OH2-OT + 4156 1242 18 0.417 7.2268410356 23.1438914654 -5.8236833433 # SOLV-1242-TIP3-H1-HT + 4157 1242 18 0.417 5.9832689013 23.3684417029 -5.0197010783 # SOLV-1242-TIP3-H2-HT + 4158 1243 60 -0.834 1.5633821895 18.6879126973 -7.9099403513 # SOLV-1243-TIP3-OH2-OT + 4159 1243 18 0.417 1.6599512262 18.0716942864 -8.6637262341 # SOLV-1243-TIP3-H1-HT + 4160 1243 18 0.417 1.4099548204 19.5462229438 -8.3619938265 # SOLV-1243-TIP3-H2-HT + 4161 1244 60 -0.834 1.8446362591 17.0011053050 -10.2136770663 # SOLV-1244-TIP3-OH2-OT + 4162 1244 18 0.417 2.4000875731 17.5027171039 -10.8456036388 # SOLV-1244-TIP3-H1-HT + 4163 1244 18 0.417 0.9819323770 16.9839553172 -10.6763931866 # SOLV-1244-TIP3-H2-HT + 4164 1245 60 -0.834 3.2903733662 22.0998716788 -10.1817438513 # SOLV-1245-TIP3-OH2-OT + 4165 1245 18 0.417 4.1494073375 21.9219751846 -10.5945275137 # SOLV-1245-TIP3-H1-HT + 4166 1245 18 0.417 3.2159558340 23.0691368377 -10.2531190901 # SOLV-1245-TIP3-H2-HT + 4167 1246 60 -0.834 7.4881240925 20.0899420179 -5.3256465617 # SOLV-1246-TIP3-OH2-OT + 4168 1246 18 0.417 7.6465950260 19.1315889622 -5.3150559875 # SOLV-1246-TIP3-H1-HT + 4169 1246 18 0.417 8.3904087243 20.4351461826 -5.3776665012 # SOLV-1246-TIP3-H2-HT + 4170 1247 60 -0.834 8.9645511965 23.0419824957 -7.1944186291 # SOLV-1247-TIP3-OH2-OT + 4171 1247 18 0.417 8.6921279180 23.9652591396 -7.2305384811 # SOLV-1247-TIP3-H1-HT + 4172 1247 18 0.417 9.9431306429 23.1164419209 -7.1113946864 # SOLV-1247-TIP3-H2-HT + 4173 1248 60 -0.834 -0.0306448071 19.3482852848 -5.6823573718 # SOLV-1248-TIP3-OH2-OT + 4174 1248 18 0.417 -0.9093381674 18.9462498086 -5.8370386029 # SOLV-1248-TIP3-H1-HT + 4175 1248 18 0.417 0.3996182438 19.2269516904 -6.5518953327 # SOLV-1248-TIP3-H2-HT + 4176 1249 60 -0.834 2.4086343003 14.3351026917 -9.5812601135 # SOLV-1249-TIP3-OH2-OT + 4177 1249 18 0.417 2.2357595928 15.2702077539 -9.8208461509 # SOLV-1249-TIP3-H1-HT + 4178 1249 18 0.417 1.7240688844 13.8628595422 -10.0928732438 # SOLV-1249-TIP3-H2-HT + 4179 1250 60 -0.834 3.7887639202 18.5001006130 -6.2701987515 # SOLV-1250-TIP3-OH2-OT + 4180 1250 18 0.417 3.3962878091 18.1285207249 -5.4604443989 # SOLV-1250-TIP3-H1-HT + 4181 1250 18 0.417 3.0016609913 18.5051987262 -6.8565816096 # SOLV-1250-TIP3-H2-HT + 4182 1251 60 -0.834 6.3339860226 17.7823927285 -7.2313174303 # SOLV-1251-TIP3-OH2-OT + 4183 1251 18 0.417 5.4558500177 17.8083895444 -6.8017539869 # SOLV-1251-TIP3-H1-HT + 4184 1251 18 0.417 6.8480366321 17.2256175507 -6.6107548888 # SOLV-1251-TIP3-H2-HT + 4185 1252 60 -0.834 8.1276280019 16.6435425011 -5.3692248807 # SOLV-1252-TIP3-OH2-OT + 4186 1252 18 0.417 8.0913606365 15.6628701812 -5.4400608810 # SOLV-1252-TIP3-H1-HT + 4187 1252 18 0.417 7.8919480680 16.7789257684 -4.4279240172 # SOLV-1252-TIP3-H2-HT + 4188 1253 60 -0.834 -2.1114458268 17.4369613473 -6.1800935539 # SOLV-1253-TIP3-OH2-OT + 4189 1253 18 0.417 -2.1105194677 16.5451461284 -6.5716918916 # SOLV-1253-TIP3-H1-HT + 4190 1253 18 0.417 -2.3110746088 17.2469875969 -5.2452706858 # SOLV-1253-TIP3-H2-HT + 4191 1254 60 -0.834 2.4613938440 13.6529754545 -6.9799265297 # SOLV-1254-TIP3-OH2-OT + 4192 1254 18 0.417 3.1094025585 12.9194737980 -6.9839695770 # SOLV-1254-TIP3-H1-HT + 4193 1254 18 0.417 2.4540700685 13.8952272122 -7.9324042682 # SOLV-1254-TIP3-H2-HT + 4194 1255 60 -0.834 3.4566034913 15.4961718873 -5.1878204012 # SOLV-1255-TIP3-OH2-OT + 4195 1255 18 0.417 3.1753248378 14.8984059488 -5.9087033760 # SOLV-1255-TIP3-H1-HT + 4196 1255 18 0.417 2.7074763848 16.1298810371 -5.1412622157 # SOLV-1255-TIP3-H2-HT + 4197 1256 60 -0.834 13.2691783255 22.6699796763 -17.5512097595 # SOLV-1256-TIP3-OH2-OT + 4198 1256 18 0.417 12.3809274484 22.3402319491 -17.2894365544 # SOLV-1256-TIP3-H1-HT + 4199 1256 18 0.417 13.7465205332 22.7046106082 -16.7015085801 # SOLV-1256-TIP3-H2-HT + 4200 1257 60 -0.834 13.3667715213 22.6103416790 -21.0945266175 # SOLV-1257-TIP3-OH2-OT + 4201 1257 18 0.417 12.5545584420 23.0773819058 -21.3944866305 # SOLV-1257-TIP3-H1-HT + 4202 1257 18 0.417 13.7072248501 23.2507292115 -20.4556390427 # SOLV-1257-TIP3-H2-HT + 4203 1258 60 -0.834 11.6628050905 19.9198998549 -22.8413049951 # SOLV-1258-TIP3-OH2-OT + 4204 1258 18 0.417 11.8587773971 20.3289850504 -23.6917256918 # SOLV-1258-TIP3-H1-HT + 4205 1258 18 0.417 11.3377359633 19.0318592053 -23.1060828723 # SOLV-1258-TIP3-H2-HT + 4206 1259 60 -0.834 10.7866675585 21.4685745455 -17.0019945419 # SOLV-1259-TIP3-OH2-OT + 4207 1259 18 0.417 10.7700595511 20.5432048930 -17.2944633196 # SOLV-1259-TIP3-H1-HT + 4208 1259 18 0.417 10.3580960357 21.3934033129 -16.1161717944 # SOLV-1259-TIP3-H2-HT + 4209 1260 60 -0.834 -4.4960068918 22.5679156984 -12.8228705587 # SOLV-1260-TIP3-OH2-OT + 4210 1260 18 0.417 -4.3725648614 22.8217867037 -13.7549483629 # SOLV-1260-TIP3-H1-HT + 4211 1260 18 0.417 -3.5633153203 22.5785679524 -12.5019925920 # SOLV-1260-TIP3-H2-HT + 4212 1261 60 -0.834 11.6481482763 23.3781725620 -6.9380185247 # SOLV-1261-TIP3-OH2-OT + 4213 1261 18 0.417 12.2675143941 22.6262405358 -7.0062273420 # SOLV-1261-TIP3-H1-HT + 4214 1261 18 0.417 11.8620763859 23.8897760012 -7.7442067107 # SOLV-1261-TIP3-H2-HT + 4215 1262 60 -0.834 13.2955171561 21.1199700083 -7.2165322087 # SOLV-1262-TIP3-OH2-OT + 4216 1262 18 0.417 12.3937686354 20.7267768172 -7.2280289349 # SOLV-1262-TIP3-H1-HT + 4217 1262 18 0.417 13.8311764342 20.3017386835 -7.2187619318 # SOLV-1262-TIP3-H2-HT + 4218 1263 60 -0.834 10.7157321406 17.3944169506 -23.2018363958 # SOLV-1263-TIP3-OH2-OT + 4219 1263 18 0.417 11.4223959980 16.8216239671 -22.8323888845 # SOLV-1263-TIP3-H1-HT + 4220 1263 18 0.417 9.9581781689 17.2184088063 -22.6146195226 # SOLV-1263-TIP3-H2-HT + 4221 1264 60 -0.834 10.6855428071 19.0087204846 -18.7645384395 # SOLV-1264-TIP3-OH2-OT + 4222 1264 18 0.417 10.9465715914 18.0591292787 -18.7389824344 # SOLV-1264-TIP3-H1-HT + 4223 1264 18 0.417 11.4491382026 19.3837748345 -19.2472322244 # SOLV-1264-TIP3-H2-HT + 4224 1265 60 -0.834 11.2380944217 19.1195940521 -13.3571806585 # SOLV-1265-TIP3-OH2-OT + 4225 1265 18 0.417 11.9997389823 19.7305600153 -13.4215962254 # SOLV-1265-TIP3-H1-HT + 4226 1265 18 0.417 10.8605222276 19.4149926970 -12.4989127517 # SOLV-1265-TIP3-H2-HT + 4227 1266 60 -0.834 11.1227142110 20.2522357534 -10.8200544487 # SOLV-1266-TIP3-OH2-OT + 4228 1266 18 0.417 10.2970837204 20.4445821114 -10.3327282268 # SOLV-1266-TIP3-H1-HT + 4229 1266 18 0.417 11.6309574888 21.0611526361 -10.6416188737 # SOLV-1266-TIP3-H2-HT + 4230 1267 60 -0.834 -4.4579759599 18.6776034496 -7.2185740696 # SOLV-1267-TIP3-OH2-OT + 4231 1267 18 0.417 -3.6180853999 18.5301644684 -6.7393003070 # SOLV-1267-TIP3-H1-HT + 4232 1267 18 0.417 -4.9198152545 17.8387726825 -6.9968131602 # SOLV-1267-TIP3-H2-HT + 4233 1268 60 -0.834 13.0348794060 14.2317290180 -5.5617071199 # SOLV-1268-TIP3-OH2-OT + 4234 1268 18 0.417 13.9143148760 14.1564166626 -5.1533395820 # SOLV-1268-TIP3-H1-HT + 4235 1268 18 0.417 13.1255720646 15.0846410772 -6.0317701137 # SOLV-1268-TIP3-H2-HT + 4236 1269 60 -0.834 11.2855369227 16.2853654904 -18.7271326626 # SOLV-1269-TIP3-OH2-OT + 4237 1269 18 0.417 11.4015035909 15.8475946924 -17.8567577646 # SOLV-1269-TIP3-H1-HT + 4238 1269 18 0.417 10.5804698563 15.7146307734 -19.1046210335 # SOLV-1269-TIP3-H2-HT + 4239 1270 60 -0.834 -3.4108860361 17.0472333688 -14.0257631921 # SOLV-1270-TIP3-OH2-OT + 4240 1270 18 0.417 -2.9329912807 16.1933844732 -13.9978763159 # SOLV-1270-TIP3-H1-HT + 4241 1270 18 0.417 -2.7029633231 17.6591543887 -13.7633235919 # SOLV-1270-TIP3-H2-HT + 4242 1271 60 -0.834 -5.2526117398 19.9666598983 -13.2651296916 # SOLV-1271-TIP3-OH2-OT + 4243 1271 18 0.417 -4.4883093534 19.7672955119 -13.8364675099 # SOLV-1271-TIP3-H1-HT + 4244 1271 18 0.417 -5.0476279992 20.8900470049 -13.0197368171 # SOLV-1271-TIP3-H2-HT + 4245 1272 60 -0.834 13.0849547241 16.3509984599 -7.2835741313 # SOLV-1272-TIP3-OH2-OT + 4246 1272 18 0.417 12.2618176072 16.8573427273 -7.4610490018 # SOLV-1272-TIP3-H1-HT + 4247 1272 18 0.417 12.9161035508 15.5924429249 -7.8782064497 # SOLV-1272-TIP3-H2-HT + 4248 1273 60 -0.834 12.9383036794 16.1120812282 -22.1306965681 # SOLV-1273-TIP3-OH2-OT + 4249 1273 18 0.417 13.6009628673 15.6849465308 -22.6877828238 # SOLV-1273-TIP3-H1-HT + 4250 1273 18 0.417 13.4844966244 16.8101602205 -21.7108722659 # SOLV-1273-TIP3-H2-HT + 4251 1274 60 -0.834 -4.6463693172 16.0117805459 -19.1288083214 # SOLV-1274-TIP3-OH2-OT + 4252 1274 18 0.417 -5.6030704117 16.1030955712 -18.9734568040 # SOLV-1274-TIP3-H1-HT + 4253 1274 18 0.417 -4.4530427659 16.7887534202 -19.6906533583 # SOLV-1274-TIP3-H2-HT + 4254 1275 60 -0.834 -4.6777456884 14.7254265443 -10.8101891040 # SOLV-1275-TIP3-OH2-OT + 4255 1275 18 0.417 -5.3262209606 14.7501095138 -10.0869677975 # SOLV-1275-TIP3-H1-HT + 4256 1275 18 0.417 -5.0363274413 15.4267681768 -11.3917006012 # SOLV-1275-TIP3-H2-HT + 4257 1276 60 -0.834 12.0485563051 14.3158383019 -8.9805251434 # SOLV-1276-TIP3-OH2-OT + 4258 1276 18 0.417 11.2990251114 14.2459209567 -9.5938450575 # SOLV-1276-TIP3-H1-HT + 4259 1276 18 0.417 12.4815893077 13.4511228731 -9.1315938227 # SOLV-1276-TIP3-H2-HT + 4260 1277 60 -0.834 4.9836581549 15.7464764907 -15.2292408217 # SOLV-1277-TIP3-OH2-OT + 4261 1277 18 0.417 4.6082920984 15.0518860695 -14.6599747842 # SOLV-1277-TIP3-H1-HT + 4262 1277 18 0.417 5.7934149640 15.9894175295 -14.7419223797 # SOLV-1277-TIP3-H2-HT + 4263 1278 60 -0.834 10.4266778838 14.0193453538 -14.6242411094 # SOLV-1278-TIP3-OH2-OT + 4264 1278 18 0.417 10.9896126866 14.5663585255 -15.2139694080 # SOLV-1278-TIP3-H1-HT + 4265 1278 18 0.417 9.5309366536 14.3464562136 -14.8724831260 # SOLV-1278-TIP3-H2-HT + 4266 1279 60 -0.834 12.1722171824 15.0491653135 -16.4314510012 # SOLV-1279-TIP3-OH2-OT + 4267 1279 18 0.417 12.8768119744 14.4182644587 -16.6884321520 # SOLV-1279-TIP3-H1-HT + 4268 1279 18 0.417 12.7116008492 15.8541077599 -16.2607712027 # SOLV-1279-TIP3-H2-HT + 4269 1280 60 -0.834 -2.2582323106 14.3627838790 -17.0006936752 # SOLV-1280-TIP3-OH2-OT + 4270 1280 18 0.417 -3.1871474278 14.1641989535 -17.2529666696 # SOLV-1280-TIP3-H1-HT + 4271 1280 18 0.417 -1.8656720253 13.4659370838 -17.0732417756 # SOLV-1280-TIP3-H2-HT + 4272 1281 60 -0.834 -3.6074490015 14.2503159422 -20.9478428164 # SOLV-1281-TIP3-OH2-OT + 4273 1281 18 0.417 -2.9180490022 14.8657102533 -21.2789738919 # SOLV-1281-TIP3-H1-HT + 4274 1281 18 0.417 -3.9978719472 14.7945765177 -20.2264301644 # SOLV-1281-TIP3-H2-HT + 4275 1282 60 -0.834 2.4703838261 14.0881721080 -16.8852449216 # SOLV-1282-TIP3-OH2-OT + 4276 1282 18 0.417 3.1980128562 14.6141281051 -17.2556772443 # SOLV-1282-TIP3-H1-HT + 4277 1282 18 0.417 2.7034910808 14.0699399113 -15.9381438984 # SOLV-1282-TIP3-H2-HT + 4278 1283 60 -0.834 7.8984335518 14.4994499022 -15.5207368785 # SOLV-1283-TIP3-OH2-OT + 4279 1283 18 0.417 7.7902904303 14.3038494667 -16.4538121585 # SOLV-1283-TIP3-H1-HT + 4280 1283 18 0.417 7.4298360644 13.7429937709 -15.1034758611 # SOLV-1283-TIP3-H2-HT + 4281 1284 60 -0.834 9.2692462934 14.6383738447 -19.6464849076 # SOLV-1284-TIP3-OH2-OT + 4282 1284 18 0.417 8.4581461510 15.1714264645 -19.5364941596 # SOLV-1284-TIP3-H1-HT + 4283 1284 18 0.417 8.9045613308 13.7385016063 -19.4935821393 # SOLV-1284-TIP3-H2-HT + 4284 1285 60 -0.834 -1.7074997185 15.9926970128 -22.0102870937 # SOLV-1285-TIP3-OH2-OT + 4285 1285 18 0.417 -1.4349721874 15.5952766623 -22.8592003438 # SOLV-1285-TIP3-H1-HT + 4286 1285 18 0.417 -0.8562074233 16.3088340191 -21.6440846837 # SOLV-1285-TIP3-H2-HT + 4287 1286 60 -0.834 3.4393094836 16.5033942820 -20.1437461708 # SOLV-1286-TIP3-OH2-OT + 4288 1286 18 0.417 3.8289538210 15.9318936734 -19.4564739216 # SOLV-1286-TIP3-H1-HT + 4289 1286 18 0.417 3.6067979316 17.3728174829 -19.7138686307 # SOLV-1286-TIP3-H2-HT + 4290 1287 60 -0.834 -2.1806048635 14.8463332207 -7.4317210035 # SOLV-1287-TIP3-OH2-OT + 4291 1287 18 0.417 -2.8091619108 14.1716004461 -7.1168827283 # SOLV-1287-TIP3-H1-HT + 4292 1287 18 0.417 -1.3713413738 14.6016860693 -6.9346581014 # SOLV-1287-TIP3-H2-HT + 4293 1288 60 -0.834 0.0941164667 14.1342645686 -5.8603886232 # SOLV-1288-TIP3-OH2-OT + 4294 1288 18 0.417 0.9025789880 13.9512449151 -6.3911112732 # SOLV-1288-TIP3-H1-HT + 4295 1288 18 0.417 0.5212616201 14.2080404626 -4.9880687824 # SOLV-1288-TIP3-H2-HT + 4296 1289 60 -0.834 8.1736387384 13.9025684245 -5.4966470486 # SOLV-1289-TIP3-OH2-OT + 4297 1289 18 0.417 8.0940007673 13.3865632744 -4.6610926203 # SOLV-1289-TIP3-H1-HT + 4298 1289 18 0.417 9.0838231773 13.6728768034 -5.7833081542 # SOLV-1289-TIP3-H2-HT + 4299 1290 60 -0.834 16.9942542640 22.5319386947 -12.0478677103 # SOLV-1290-TIP3-OH2-OT + 4300 1290 18 0.417 17.0268562763 21.6904842372 -11.5569246286 # SOLV-1290-TIP3-H1-HT + 4301 1290 18 0.417 17.3964031299 23.1263628649 -11.3990517294 # SOLV-1290-TIP3-H2-HT + 4302 1291 60 -0.834 14.6819479137 20.4072232588 -18.3799699167 # SOLV-1291-TIP3-OH2-OT + 4303 1291 18 0.417 14.2662372674 21.2366442039 -18.0715924543 # SOLV-1291-TIP3-H1-HT + 4304 1291 18 0.417 14.0193528567 20.1188751542 -19.0304218623 # SOLV-1291-TIP3-H2-HT + 4305 1292 60 -0.834 15.2481618751 22.5651158332 -15.5338820675 # SOLV-1292-TIP3-OH2-OT + 4306 1292 18 0.417 15.4190468303 21.6472130158 -15.2252700593 # SOLV-1292-TIP3-H1-HT + 4307 1292 18 0.417 16.0863546488 22.7637527712 -15.9667799900 # SOLV-1292-TIP3-H2-HT + 4308 1293 60 -0.834 19.2216845917 17.8166977045 -15.4816724972 # SOLV-1293-TIP3-OH2-OT + 4309 1293 18 0.417 19.4470002805 18.6441587807 -15.9559124594 # SOLV-1293-TIP3-H1-HT + 4310 1293 18 0.417 18.7835636685 17.3142716809 -16.1982900490 # SOLV-1293-TIP3-H2-HT + 4311 1294 60 -0.834 15.9110846654 20.0288826589 -14.8074824827 # SOLV-1294-TIP3-OH2-OT + 4312 1294 18 0.417 16.6115582139 19.6244803766 -14.2531832422 # SOLV-1294-TIP3-H1-HT + 4313 1294 18 0.417 16.1906759098 19.7209939878 -15.6963752330 # SOLV-1294-TIP3-H2-HT + 4314 1295 60 -0.834 20.7250859451 21.5408721706 -15.2727305413 # SOLV-1295-TIP3-OH2-OT + 4315 1295 18 0.417 21.5451565464 21.0234875552 -15.1155025273 # SOLV-1295-TIP3-H1-HT + 4316 1295 18 0.417 20.2614681536 20.9410680242 -15.8970528899 # SOLV-1295-TIP3-H2-HT + 4317 1296 60 -0.834 18.0883918381 16.7748299723 -11.3306390256 # SOLV-1296-TIP3-OH2-OT + 4318 1296 18 0.417 17.8703862353 17.4677802396 -11.9823791592 # SOLV-1296-TIP3-H1-HT + 4319 1296 18 0.417 17.3968227798 16.9166261665 -10.6494075205 # SOLV-1296-TIP3-H2-HT + 4320 1297 60 -0.834 17.7491337565 18.5827415876 -13.3897247188 # SOLV-1297-TIP3-OH2-OT + 4321 1297 18 0.417 18.3904351595 19.1667822800 -12.9188850798 # SOLV-1297-TIP3-H1-HT + 4322 1297 18 0.417 18.3505427765 18.2238241667 -14.0888654266 # SOLV-1297-TIP3-H2-HT + 4323 1298 60 -0.834 21.4880574140 13.6275869802 -14.1681568295 # SOLV-1298-TIP3-OH2-OT + 4324 1298 18 0.417 21.2005603431 12.7100183950 -13.9753683632 # SOLV-1298-TIP3-H1-HT + 4325 1298 18 0.417 20.8073915702 14.1475291074 -13.6949115705 # SOLV-1298-TIP3-H2-HT + 4326 1299 60 -0.834 18.6889371630 23.1379223258 -16.5430506491 # SOLV-1299-TIP3-OH2-OT + 4327 1299 18 0.417 18.9077968047 22.8941823133 -17.4628269915 # SOLV-1299-TIP3-H1-HT + 4328 1299 18 0.417 19.4521333957 22.7692203929 -16.0553540229 # SOLV-1299-TIP3-H2-HT + 4329 1300 60 -0.834 20.2120559148 22.4782736525 -12.7295831297 # SOLV-1300-TIP3-OH2-OT + 4330 1300 18 0.417 20.4105535383 22.2817867193 -13.6742377170 # SOLV-1300-TIP3-H1-HT + 4331 1300 18 0.417 19.9197290566 23.4109232952 -12.7852801575 # SOLV-1300-TIP3-H2-HT + 4332 1301 60 -0.834 17.7496064563 23.0118836776 -9.1997484580 # SOLV-1301-TIP3-OH2-OT + 4333 1301 18 0.417 17.7322112532 23.8797816055 -8.7657297160 # SOLV-1301-TIP3-H1-HT + 4334 1301 18 0.417 16.7965426918 22.7772777998 -9.1146017829 # SOLV-1301-TIP3-H2-HT + 4335 1302 60 -0.834 18.3637174374 22.8364038314 -19.3653863745 # SOLV-1302-TIP3-OH2-OT + 4336 1302 18 0.417 18.0709370657 23.5209553237 -19.9824894685 # SOLV-1302-TIP3-H1-HT + 4337 1302 18 0.417 17.8577459544 22.0705417050 -19.6618585370 # SOLV-1302-TIP3-H2-HT + 4338 1303 60 -0.834 19.2761533734 14.8899804836 -12.9880955705 # SOLV-1303-TIP3-OH2-OT + 4339 1303 18 0.417 18.4892391801 14.8633882215 -13.5669595619 # SOLV-1303-TIP3-H1-HT + 4340 1303 18 0.417 19.0174409483 15.6183470527 -12.3870402683 # SOLV-1303-TIP3-H2-HT + 4341 1304 60 -0.834 23.7315935501 17.7343465090 -22.2267183951 # SOLV-1304-TIP3-OH2-OT + 4342 1304 18 0.417 22.9107330409 17.3802354395 -21.8457396627 # SOLV-1304-TIP3-H1-HT + 4343 1304 18 0.417 23.8871527457 17.1132493005 -22.9517790516 # SOLV-1304-TIP3-H2-HT + 4344 1305 60 -0.834 19.4848587014 20.0079745183 -11.8600202194 # SOLV-1305-TIP3-OH2-OT + 4345 1305 18 0.417 18.7988431055 20.1429240885 -11.1716075439 # SOLV-1305-TIP3-H1-HT + 4346 1305 18 0.417 19.6826906742 20.9322404528 -12.1354178478 # SOLV-1305-TIP3-H2-HT + 4347 1306 60 -0.834 19.4252655810 20.0243893732 -17.0742219247 # SOLV-1306-TIP3-OH2-OT + 4348 1306 18 0.417 18.4603761150 19.8949501454 -17.1958829405 # SOLV-1306-TIP3-H1-HT + 4349 1306 18 0.417 19.7633974020 19.7085907889 -17.9415964325 # SOLV-1306-TIP3-H2-HT + 4350 1307 60 -0.834 17.2419631588 20.2104250730 -10.2839632063 # SOLV-1307-TIP3-OH2-OT + 4351 1307 18 0.417 17.0923084122 20.8097213721 -9.5383831103 # SOLV-1307-TIP3-H1-HT + 4352 1307 18 0.417 16.7838846236 19.4083750697 -9.9892372680 # SOLV-1307-TIP3-H2-HT + 4353 1308 60 -0.834 20.8166820683 17.3803080176 -23.5356473969 # SOLV-1308-TIP3-OH2-OT + 4354 1308 18 0.417 20.2459467778 17.3066148955 -22.7511532582 # SOLV-1308-TIP3-H1-HT + 4355 1308 18 0.417 20.1482921109 17.5160122656 -24.2359954638 # SOLV-1308-TIP3-H2-HT + 4356 1309 60 -0.834 13.9435196897 17.0543729991 -16.1921944843 # SOLV-1309-TIP3-OH2-OT + 4357 1309 18 0.417 14.6430391794 17.2008265607 -15.5397236665 # SOLV-1309-TIP3-H1-HT + 4358 1309 18 0.417 14.4230397582 16.8738049555 -17.0174312429 # SOLV-1309-TIP3-H2-HT + 4359 1310 60 -0.834 14.5994725717 18.0006516835 -20.9826088457 # SOLV-1310-TIP3-OH2-OT + 4360 1310 18 0.417 15.3643926874 18.4657544663 -21.3830823297 # SOLV-1310-TIP3-H1-HT + 4361 1310 18 0.417 14.0264881651 18.7631464482 -20.7677992374 # SOLV-1310-TIP3-H2-HT + 4362 1311 60 -0.834 21.8234586187 17.4266164955 -16.2637524321 # SOLV-1311-TIP3-OH2-OT + 4363 1311 18 0.417 20.9939723483 17.2979791340 -15.7707756698 # SOLV-1311-TIP3-H1-HT + 4364 1311 18 0.417 22.4168664447 17.7327179937 -15.5614192271 # SOLV-1311-TIP3-H2-HT + 4365 1312 60 -0.834 16.8542277294 19.1992480731 -17.2661206333 # SOLV-1312-TIP3-OH2-OT + 4366 1312 18 0.417 16.0874151398 19.5221611136 -17.7954004850 # SOLV-1312-TIP3-H1-HT + 4367 1312 18 0.417 17.0501020022 18.3254704252 -17.6584946792 # SOLV-1312-TIP3-H2-HT + 4368 1313 60 -0.834 20.3138397576 19.1035021169 -19.4439206145 # SOLV-1313-TIP3-OH2-OT + 4369 1313 18 0.417 21.2821582178 19.1842612219 -19.4097964613 # SOLV-1313-TIP3-H1-HT + 4370 1313 18 0.417 20.0688301465 19.6431615911 -20.2317995090 # SOLV-1313-TIP3-H2-HT + 4371 1314 60 -0.834 19.4234605953 20.2756471664 -21.7028060591 # SOLV-1314-TIP3-OH2-OT + 4372 1314 18 0.417 18.6604933200 20.1899186024 -22.2894148716 # SOLV-1314-TIP3-H1-HT + 4373 1314 18 0.417 20.0797304391 20.7396663209 -22.2627786914 # SOLV-1314-TIP3-H2-HT + 4374 1315 60 -0.834 22.9947285824 19.9625004879 -14.8271989651 # SOLV-1315-TIP3-OH2-OT + 4375 1315 18 0.417 23.9004338291 19.8277812868 -15.1418842723 # SOLV-1315-TIP3-H1-HT + 4376 1315 18 0.417 23.1404530390 19.8674276534 -13.8642794292 # SOLV-1315-TIP3-H2-HT + 4377 1316 60 -0.834 17.9692243644 16.5888061333 -17.6314952046 # SOLV-1316-TIP3-OH2-OT + 4378 1316 18 0.417 17.3998776367 15.8215058969 -17.3893673987 # SOLV-1316-TIP3-H1-HT + 4379 1316 18 0.417 18.6326812656 16.1420942916 -18.1715101988 # SOLV-1316-TIP3-H2-HT + 4380 1317 60 -0.834 21.8944229230 18.5205652179 -11.6926698037 # SOLV-1317-TIP3-OH2-OT + 4381 1317 18 0.417 21.2303154475 19.2270406569 -11.7739719109 # SOLV-1317-TIP3-H1-HT + 4382 1317 18 0.417 22.6219648128 18.9447859717 -11.1885851658 # SOLV-1317-TIP3-H2-HT + 4383 1318 60 -0.834 15.1097410931 22.2501504908 -9.0643841100 # SOLV-1318-TIP3-OH2-OT + 4384 1318 18 0.417 14.7632565098 22.0101147258 -8.1825982282 # SOLV-1318-TIP3-H1-HT + 4385 1318 18 0.417 14.2886232137 22.4712444445 -9.5220413885 # SOLV-1318-TIP3-H2-HT + 4386 1319 60 -0.834 21.6381946109 22.0894030554 -6.8308573761 # SOLV-1319-TIP3-OH2-OT + 4387 1319 18 0.417 20.9186547660 21.7247945533 -7.3813695153 # SOLV-1319-TIP3-H1-HT + 4388 1319 18 0.417 22.2741202548 22.3308352957 -7.5105948047 # SOLV-1319-TIP3-H2-HT + 4389 1320 60 -0.834 15.8337570327 22.5203628831 -22.2798778557 # SOLV-1320-TIP3-OH2-OT + 4390 1320 18 0.417 16.0059274056 23.3400734479 -21.7697908849 # SOLV-1320-TIP3-H1-HT + 4391 1320 18 0.417 14.8898580472 22.4074582917 -22.0460915099 # SOLV-1320-TIP3-H2-HT + 4392 1321 60 -0.834 16.1817019871 17.2784997274 -9.3178086339 # SOLV-1321-TIP3-OH2-OT + 4393 1321 18 0.417 15.5702538496 17.7695999600 -8.7396583903 # SOLV-1321-TIP3-H1-HT + 4394 1321 18 0.417 16.3349133152 16.4773918122 -8.7653065952 # SOLV-1321-TIP3-H2-HT + 4395 1322 60 -0.834 22.9660382672 18.3931612224 -18.4962086751 # SOLV-1322-TIP3-OH2-OT + 4396 1322 18 0.417 23.8145793350 18.4316607244 -18.0044536925 # SOLV-1322-TIP3-H1-HT + 4397 1322 18 0.417 22.3978786760 18.1328313024 -17.7299044857 # SOLV-1322-TIP3-H2-HT + 4398 1323 60 -0.834 23.4147573768 19.4848319850 -9.5210268347 # SOLV-1323-TIP3-OH2-OT + 4399 1323 18 0.417 22.7134884253 19.9303438278 -9.0404132653 # SOLV-1323-TIP3-H1-HT + 4400 1323 18 0.417 24.0209249496 19.2027424248 -8.8115053041 # SOLV-1323-TIP3-H2-HT + 4401 1324 60 -0.834 19.4565999178 16.9831974314 -21.0802598821 # SOLV-1324-TIP3-OH2-OT + 4402 1324 18 0.417 19.3707165111 17.7507974917 -20.4844397468 # SOLV-1324-TIP3-H1-HT + 4403 1324 18 0.417 20.3299733857 16.6506596665 -20.7941323815 # SOLV-1324-TIP3-H2-HT + 4404 1325 60 -0.834 16.1492527057 19.8082601706 -22.4555365669 # SOLV-1325-TIP3-OH2-OT + 4405 1325 18 0.417 16.2009816534 20.7841094771 -22.3489372219 # SOLV-1325-TIP3-H1-HT + 4406 1325 18 0.417 15.6408799567 19.7664981263 -23.2790088131 # SOLV-1325-TIP3-H2-HT + 4407 1326 60 -0.834 16.7874588210 14.6806680215 -14.2307832168 # SOLV-1326-TIP3-OH2-OT + 4408 1326 18 0.417 16.7601428830 14.5692268624 -15.2052537303 # SOLV-1326-TIP3-H1-HT + 4409 1326 18 0.417 16.4852407940 13.8045676578 -13.9193870569 # SOLV-1326-TIP3-H2-HT + 4410 1327 60 -0.834 16.2585477342 22.5323692209 -6.1800351937 # SOLV-1327-TIP3-OH2-OT + 4411 1327 18 0.417 16.6496010973 21.6546523202 -6.2153799260 # SOLV-1327-TIP3-H1-HT + 4412 1327 18 0.417 16.0130950213 22.6168647625 -5.2368593622 # SOLV-1327-TIP3-H2-HT + 4413 1328 60 -0.834 20.3940035586 23.6354681212 -21.3454917954 # SOLV-1328-TIP3-OH2-OT + 4414 1328 18 0.417 20.1189423414 23.2570696016 -20.5005525821 # SOLV-1328-TIP3-H1-HT + 4415 1328 18 0.417 20.8124062328 22.8823162103 -21.7969854815 # SOLV-1328-TIP3-H2-HT + 4416 1329 60 -0.834 19.9789218139 21.3091968208 -8.8963009002 # SOLV-1329-TIP3-OH2-OT + 4417 1329 18 0.417 19.2596407707 21.9575721897 -9.0515880061 # SOLV-1329-TIP3-H1-HT + 4418 1329 18 0.417 20.7132046939 21.6706489311 -9.4357738829 # SOLV-1329-TIP3-H2-HT + 4419 1330 60 -0.834 21.4333758957 21.5910246294 -23.0240161002 # SOLV-1330-TIP3-OH2-OT + 4420 1330 18 0.417 21.1264557079 21.7047348932 -23.9465667158 # SOLV-1330-TIP3-H1-HT + 4421 1330 18 0.417 22.2095647438 21.0262324985 -23.1943411652 # SOLV-1330-TIP3-H2-HT + 4422 1331 60 -0.834 20.3395410082 18.7722003153 -7.8827889605 # SOLV-1331-TIP3-OH2-OT + 4423 1331 18 0.417 20.4041632207 18.0634215121 -8.5589926981 # SOLV-1331-TIP3-H1-HT + 4424 1331 18 0.417 20.1691980079 19.5686752538 -8.4285783085 # SOLV-1331-TIP3-H2-HT + 4425 1332 60 -0.834 20.5155846792 16.9229432983 -10.0153064276 # SOLV-1332-TIP3-OH2-OT + 4426 1332 18 0.417 21.0755135231 17.3995347525 -10.6721454692 # SOLV-1332-TIP3-H1-HT + 4427 1332 18 0.417 19.6603622473 16.8851174634 -10.4893090439 # SOLV-1332-TIP3-H2-HT + 4428 1333 60 -0.834 22.3653977617 22.2264681318 -9.8569454076 # SOLV-1333-TIP3-OH2-OT + 4429 1333 18 0.417 22.6830540058 21.9620351631 -10.7353719677 # SOLV-1333-TIP3-H1-HT + 4430 1333 18 0.417 22.1509798404 23.1745081839 -10.0013064801 # SOLV-1333-TIP3-H2-HT + 4431 1334 60 -0.834 18.7091405920 19.3556275097 -5.7082793546 # SOLV-1334-TIP3-OH2-OT + 4432 1334 18 0.417 17.9802363274 18.7065148108 -5.8140493503 # SOLV-1334-TIP3-H1-HT + 4433 1334 18 0.417 19.2342671701 19.1972767373 -6.5222968458 # SOLV-1334-TIP3-H2-HT + 4434 1335 60 -0.834 21.5779654024 14.3799304728 -9.8607552930 # SOLV-1335-TIP3-OH2-OT + 4435 1335 18 0.417 21.1673177768 15.2717300160 -9.8618334065 # SOLV-1335-TIP3-H1-HT + 4436 1335 18 0.417 20.8576818146 13.8355932505 -10.2351408344 # SOLV-1335-TIP3-H2-HT + 4437 1336 60 -0.834 22.6345011176 18.6787515349 -6.3020560332 # SOLV-1336-TIP3-OH2-OT + 4438 1336 18 0.417 22.2745381674 18.3504682498 -5.4634156828 # SOLV-1336-TIP3-H1-HT + 4439 1336 18 0.417 21.8217892828 18.6867906434 -6.8464471668 # SOLV-1336-TIP3-H2-HT + 4440 1337 60 -0.834 16.8209734583 17.3281306718 -5.8823456555 # SOLV-1337-TIP3-OH2-OT + 4441 1337 18 0.417 16.9091677199 16.5711662435 -6.4901310643 # SOLV-1337-TIP3-H1-HT + 4442 1337 18 0.417 16.7748716099 16.8539855920 -5.0351641126 # SOLV-1337-TIP3-H2-HT + 4443 1338 60 -0.834 21.9212018476 13.8457802866 -7.1619278862 # SOLV-1338-TIP3-OH2-OT + 4444 1338 18 0.417 22.1160725297 12.9122718531 -7.2400155581 # SOLV-1338-TIP3-H1-HT + 4445 1338 18 0.417 21.7551992160 14.0945918512 -8.0933474518 # SOLV-1338-TIP3-H2-HT + 4446 1339 60 -0.834 22.0779256248 15.3487704152 -4.8863469525 # SOLV-1339-TIP3-OH2-OT + 4447 1339 18 0.417 21.9971270263 14.8264732693 -5.7186295260 # SOLV-1339-TIP3-H1-HT + 4448 1339 18 0.417 21.3802424215 16.0227646904 -5.0183474965 # SOLV-1339-TIP3-H2-HT + 4449 1340 60 -0.834 14.3802273320 22.6009169516 -12.7884729513 # SOLV-1340-TIP3-OH2-OT + 4450 1340 18 0.417 14.4512872639 22.8774997965 -13.7180540653 # SOLV-1340-TIP3-H1-HT + 4451 1340 18 0.417 15.3248607383 22.6225188351 -12.5102115892 # SOLV-1340-TIP3-H2-HT + 4452 1341 60 -0.834 14.7252477697 18.6138781141 -7.2136528249 # SOLV-1341-TIP3-OH2-OT + 4453 1341 18 0.417 15.4791793429 18.3265803979 -6.6594352259 # SOLV-1341-TIP3-H1-HT + 4454 1341 18 0.417 14.1101690616 17.8590480478 -7.0813035805 # SOLV-1341-TIP3-H2-HT + 4455 1342 60 -0.834 15.3799009899 16.9690093170 -13.6132911011 # SOLV-1342-TIP3-OH2-OT + 4456 1342 18 0.417 15.8865162108 16.1406899928 -13.7710683721 # SOLV-1342-TIP3-H1-HT + 4457 1342 18 0.417 16.1118210865 17.6056368437 -13.5083500374 # SOLV-1342-TIP3-H2-HT + 4458 1343 60 -0.834 13.7937771444 19.9848904461 -13.0681571632 # SOLV-1343-TIP3-OH2-OT + 4459 1343 18 0.417 14.5071064592 19.8848448244 -13.7292865999 # SOLV-1343-TIP3-H1-HT + 4460 1343 18 0.417 13.9138754468 20.9360459029 -12.8477669508 # SOLV-1343-TIP3-H2-HT + 4461 1344 60 -0.834 14.1926886185 16.1239579565 -19.0121248617 # SOLV-1344-TIP3-OH2-OT + 4462 1344 18 0.417 13.2174914624 16.1470907390 -18.9798994443 # SOLV-1344-TIP3-H1-HT + 4463 1344 18 0.417 14.3919484428 16.8350676921 -19.6549357013 # SOLV-1344-TIP3-H2-HT + 4464 1345 60 -0.834 16.6038346373 14.3433324737 -16.9808443786 # SOLV-1345-TIP3-OH2-OT + 4465 1345 18 0.417 15.6820582239 14.1315486037 -17.2505905200 # SOLV-1345-TIP3-H1-HT + 4466 1345 18 0.417 17.0162472145 13.4570713439 -17.0811918411 # SOLV-1345-TIP3-H2-HT + 4467 1346 60 -0.834 15.2000612117 14.2640345540 -20.8542990661 # SOLV-1346-TIP3-OH2-OT + 4468 1346 18 0.417 15.8561560341 14.8685144079 -21.2640174444 # SOLV-1346-TIP3-H1-HT + 4469 1346 18 0.417 14.8493485514 14.8353729997 -20.1375660494 # SOLV-1346-TIP3-H2-HT + 4470 1347 60 -0.834 21.1860983394 14.0813202599 -16.8629719415 # SOLV-1347-TIP3-OH2-OT + 4471 1347 18 0.417 22.0964001196 14.0353862003 -17.1812362146 # SOLV-1347-TIP3-H1-HT + 4472 1347 18 0.417 21.3158176701 14.0434268492 -15.8885560602 # SOLV-1347-TIP3-H2-HT + 4473 1348 60 -0.834 17.0375342477 15.9850348268 -22.0526065160 # SOLV-1348-TIP3-OH2-OT + 4474 1348 18 0.417 17.3288529105 15.5753861148 -22.8912331966 # SOLV-1348-TIP3-H1-HT + 4475 1348 18 0.417 17.8786832968 16.3451561947 -21.6994728798 # SOLV-1348-TIP3-H2-HT + 4476 1349 60 -0.834 21.9855248470 16.3255472068 -20.0671213700 # SOLV-1349-TIP3-OH2-OT + 4477 1349 18 0.417 21.8939153522 15.7086560029 -19.3231774043 # SOLV-1349-TIP3-H1-HT + 4478 1349 18 0.417 22.2782104628 17.1393501229 -19.6062697700 # SOLV-1349-TIP3-H2-HT + 4479 1350 60 -0.834 16.6213057092 15.1019493461 -7.6544620647 # SOLV-1350-TIP3-OH2-OT + 4480 1350 18 0.417 16.0161315713 14.4844091914 -7.2034666022 # SOLV-1350-TIP3-H1-HT + 4481 1350 18 0.417 17.4662289501 14.8168119336 -7.2301885468 # SOLV-1350-TIP3-H2-HT + 4482 1351 60 -0.834 18.5014348508 14.1712404411 -5.9608161988 # SOLV-1351-TIP3-OH2-OT + 4483 1351 18 0.417 19.1203544224 13.4569428184 -5.7444270903 # SOLV-1351-TIP3-H1-HT + 4484 1351 18 0.417 17.7914540242 14.0337184627 -5.2970044837 # SOLV-1351-TIP3-H2-HT + 4485 1352 60 -0.834 -11.7910966181 -13.8722870354 1.7605195178 # SOLV-1352-TIP3-OH2-OT + 4486 1352 18 0.417 -11.9898512244 -12.9282462015 1.5896913901 # SOLV-1352-TIP3-H1-HT + 4487 1352 18 0.417 -12.4811354071 -14.3002024194 1.2201270237 # SOLV-1352-TIP3-H2-HT + 4488 1353 60 -0.834 -13.0600557215 -14.7612159417 5.6552820578 # SOLV-1353-TIP3-OH2-OT + 4489 1353 18 0.417 -12.8408653704 -15.2132613059 6.4950177738 # SOLV-1353-TIP3-H1-HT + 4490 1353 18 0.417 -13.5025958411 -15.4837956665 5.1729659800 # SOLV-1353-TIP3-H2-HT + 4491 1354 60 -0.834 -20.8821383410 -15.2217303492 6.8730611779 # SOLV-1354-TIP3-OH2-OT + 4492 1354 18 0.417 -20.9423656474 -16.0693780649 7.3505566803 # SOLV-1354-TIP3-H1-HT + 4493 1354 18 0.417 -19.9452145231 -15.0105392457 6.9846397410 # SOLV-1354-TIP3-H2-HT + 4494 1355 60 -0.834 -9.1495065329 -11.1204851481 3.6059846174 # SOLV-1355-TIP3-OH2-OT + 4495 1355 18 0.417 -9.6739812052 -11.9265100589 3.7152140762 # SOLV-1355-TIP3-H1-HT + 4496 1355 18 0.417 -8.9882842007 -10.8479566600 4.5341600267 # SOLV-1355-TIP3-H2-HT + 4497 1356 60 -0.834 -19.6437014421 -10.5579453195 5.3241556506 # SOLV-1356-TIP3-OH2-OT + 4498 1356 18 0.417 -19.8582999750 -11.4710381658 5.0223509579 # SOLV-1356-TIP3-H1-HT + 4499 1356 18 0.417 -18.7292656319 -10.7029302953 5.6115629865 # SOLV-1356-TIP3-H2-HT + 4500 1357 60 -0.834 -23.0511746622 -16.9124431159 0.9127819990 # SOLV-1357-TIP3-OH2-OT + 4501 1357 18 0.417 -23.6113928436 -16.2526067085 1.3382691120 # SOLV-1357-TIP3-H1-HT + 4502 1357 18 0.417 -23.7072769494 -17.5334781100 0.5557265137 # SOLV-1357-TIP3-H2-HT + 4503 1358 60 -0.834 -22.3462186457 -15.0716821476 3.3992550811 # SOLV-1358-TIP3-OH2-OT + 4504 1358 18 0.417 -22.1424731301 -16.0118900123 3.5780254980 # SOLV-1358-TIP3-H1-HT + 4505 1358 18 0.417 -21.8357364701 -14.9015929861 2.6023631445 # SOLV-1358-TIP3-H2-HT + 4506 1359 60 -0.834 -12.0934026386 -7.0478083903 4.2550673899 # SOLV-1359-TIP3-OH2-OT + 4507 1359 18 0.417 -11.8100120615 -7.8653551469 4.6930600242 # SOLV-1359-TIP3-H1-HT + 4508 1359 18 0.417 -12.7301569681 -6.7089664697 4.8996505551 # SOLV-1359-TIP3-H2-HT + 4509 1360 60 -0.834 -14.7081000553 -12.2797100732 5.9076228422 # SOLV-1360-TIP3-OH2-OT + 4510 1360 18 0.417 -14.3201914492 -13.0888895010 5.5255640657 # SOLV-1360-TIP3-H1-HT + 4511 1360 18 0.417 -13.9539468704 -12.0002916048 6.4653047063 # SOLV-1360-TIP3-H2-HT + 4512 1361 60 -0.834 -5.8229627786 -20.7847395861 6.6554344542 # SOLV-1361-TIP3-OH2-OT + 4513 1361 18 0.417 -5.6106935848 -19.9763104472 7.1496805677 # SOLV-1361-TIP3-H1-HT + 4514 1361 18 0.417 -5.3814594414 -20.6107042519 5.8042061238 # SOLV-1361-TIP3-H2-HT + 4515 1362 60 -0.834 -11.4687895766 -17.9837531898 5.9459716472 # SOLV-1362-TIP3-OH2-OT + 4516 1362 18 0.417 -11.2484507790 -18.9330971810 6.0500385358 # SOLV-1362-TIP3-H1-HT + 4517 1362 18 0.417 -11.6475347877 -17.9492539267 4.9848907622 # SOLV-1362-TIP3-H2-HT + 4518 1363 60 -0.834 -17.9900323562 -19.8607827239 3.3528116132 # SOLV-1363-TIP3-OH2-OT + 4519 1363 18 0.417 -17.9464380969 -18.9954928788 2.8941233944 # SOLV-1363-TIP3-H1-HT + 4520 1363 18 0.417 -18.4759905587 -20.3713085057 2.6691051456 # SOLV-1363-TIP3-H2-HT + 4521 1364 60 -0.834 -10.3468419202 -19.5948123315 1.5450663965 # SOLV-1364-TIP3-OH2-OT + 4522 1364 18 0.417 -9.8620669394 -19.9420299642 2.3331968218 # SOLV-1364-TIP3-H1-HT + 4523 1364 18 0.417 -9.6152876841 -19.1924495881 1.0432512053 # SOLV-1364-TIP3-H2-HT + 4524 1365 60 -0.834 -21.7914408438 -17.6974891771 3.9768908834 # SOLV-1365-TIP3-OH2-OT + 4525 1365 18 0.417 -21.0541171172 -18.1742185790 4.4065727188 # SOLV-1365-TIP3-H1-HT + 4526 1365 18 0.417 -21.6771223081 -18.0060558204 3.0554394401 # SOLV-1365-TIP3-H2-HT + 4527 1366 60 -0.834 -16.7797085467 -16.0039351660 3.6369070938 # SOLV-1366-TIP3-OH2-OT + 4528 1366 18 0.417 -15.9452350538 -16.4386927332 3.9117490522 # SOLV-1366-TIP3-H1-HT + 4529 1366 18 0.417 -17.1574827308 -16.6665854610 3.0168353922 # SOLV-1366-TIP3-H2-HT + 4530 1367 60 -0.834 -5.5720767908 -19.1946332386 9.0268505094 # SOLV-1367-TIP3-OH2-OT + 4531 1367 18 0.417 -6.1236347763 -18.4546425100 8.7035482856 # SOLV-1367-TIP3-H1-HT + 4532 1367 18 0.417 -6.2565442598 -19.6962837480 9.5014799314 # SOLV-1367-TIP3-H2-HT + 4533 1368 60 -0.834 -19.3472601827 -20.9332705745 7.4144568168 # SOLV-1368-TIP3-OH2-OT + 4534 1368 18 0.417 -19.6411628258 -20.3730206589 6.6694377448 # SOLV-1368-TIP3-H1-HT + 4535 1368 18 0.417 -20.0850454810 -20.7870015039 8.0499456625 # SOLV-1368-TIP3-H2-HT + 4536 1369 60 -0.834 -12.2007872053 -11.2975064057 0.8442259511 # SOLV-1369-TIP3-OH2-OT + 4537 1369 18 0.417 -12.4091463712 -11.2937173253 -0.1029206932 # SOLV-1369-TIP3-H1-HT + 4538 1369 18 0.417 -12.4447792708 -10.3898998122 1.1029242289 # SOLV-1369-TIP3-H2-HT + 4539 1370 60 -0.834 -16.8150635991 -13.1537213241 7.4265837694 # SOLV-1370-TIP3-OH2-OT + 4540 1370 18 0.417 -17.3742410532 -12.4148401759 7.7482839124 # SOLV-1370-TIP3-H1-HT + 4541 1370 18 0.417 -16.1105015547 -12.6845533313 6.9340349349 # SOLV-1370-TIP3-H2-HT + 4542 1371 60 -0.834 -9.1155067675 -20.1969799430 3.8722027330 # SOLV-1371-TIP3-OH2-OT + 4543 1371 18 0.417 -9.4333347673 -20.8905620057 4.4650480677 # SOLV-1371-TIP3-H1-HT + 4544 1371 18 0.417 -8.6088850409 -19.6261289560 4.4864711487 # SOLV-1371-TIP3-H2-HT + 4545 1372 60 -0.834 -19.7938397936 -19.1920466002 5.2977737464 # SOLV-1372-TIP3-OH2-OT + 4546 1372 18 0.417 -19.2356334432 -18.5847355430 5.8299978332 # SOLV-1372-TIP3-H1-HT + 4547 1372 18 0.417 -19.1276115825 -19.5083967285 4.6447851936 # SOLV-1372-TIP3-H2-HT + 4548 1373 60 -0.834 -18.4246105627 -11.1093525216 8.5203266138 # SOLV-1373-TIP3-OH2-OT + 4549 1373 18 0.417 -18.4500259741 -10.1352698860 8.4080293981 # SOLV-1373-TIP3-H1-HT + 4550 1373 18 0.417 -19.3538967284 -11.2661510041 8.7848012667 # SOLV-1373-TIP3-H2-HT + 4551 1374 60 -0.834 -22.5478791011 -11.6667978826 -0.8238326060 # SOLV-1374-TIP3-OH2-OT + 4552 1374 18 0.417 -23.5228198787 -11.7239979250 -0.8022962387 # SOLV-1374-TIP3-H1-HT + 4553 1374 18 0.417 -22.3744865211 -10.8012976601 -0.4313571129 # SOLV-1374-TIP3-H2-HT + 4554 1375 60 -0.834 -8.8909559469 -9.7857818174 6.0537752394 # SOLV-1375-TIP3-OH2-OT + 4555 1375 18 0.417 -9.8587533099 -9.7832131576 6.2352519542 # SOLV-1375-TIP3-H1-HT + 4556 1375 18 0.417 -8.7174673763 -8.8269453046 5.9361995548 # SOLV-1375-TIP3-H2-HT + 4557 1376 60 -0.834 -8.1394397489 -21.5760243518 7.9512132978 # SOLV-1376-TIP3-OH2-OT + 4558 1376 18 0.417 -8.9275875707 -21.6335826234 7.3904608347 # SOLV-1376-TIP3-H1-HT + 4559 1376 18 0.417 -7.4456233949 -21.3294368288 7.2967538077 # SOLV-1376-TIP3-H2-HT + 4560 1377 60 -0.834 -15.8267620532 -23.3002553748 4.4377739137 # SOLV-1377-TIP3-OH2-OT + 4561 1377 18 0.417 -15.8827126151 -24.2665620270 4.4485340191 # SOLV-1377-TIP3-H1-HT + 4562 1377 18 0.417 -16.6294959684 -23.0431014383 4.9419546221 # SOLV-1377-TIP3-H2-HT + 4563 1378 60 -0.834 -7.7679592882 -11.8138723672 9.5782697993 # SOLV-1378-TIP3-OH2-OT + 4564 1378 18 0.417 -7.8514298174 -12.3977006789 8.7921710129 # SOLV-1378-TIP3-H1-HT + 4565 1378 18 0.417 -7.6577020748 -10.9333153847 9.1610508943 # SOLV-1378-TIP3-H2-HT + 4566 1379 60 -0.834 -13.2733019728 -14.8083118165 -0.3845635658 # SOLV-1379-TIP3-OH2-OT + 4567 1379 18 0.417 -13.9484235429 -14.1660190272 -0.6869810250 # SOLV-1379-TIP3-H1-HT + 4568 1379 18 0.417 -12.6461250101 -14.8066082725 -1.1308443477 # SOLV-1379-TIP3-H2-HT + 4569 1380 60 -0.834 -13.1596184352 -16.0617787410 -3.8567745786 # SOLV-1380-TIP3-OH2-OT + 4570 1380 18 0.417 -12.5519884274 -15.8954378896 -3.1117635668 # SOLV-1380-TIP3-H1-HT + 4571 1380 18 0.417 -12.6199790710 -16.6911765496 -4.3788706351 # SOLV-1380-TIP3-H2-HT + 4572 1381 60 -0.834 -5.9772161420 -15.2166578772 7.8350268642 # SOLV-1381-TIP3-OH2-OT + 4573 1381 18 0.417 -6.7257655926 -14.5854056342 7.7570127992 # SOLV-1381-TIP3-H1-HT + 4574 1381 18 0.417 -5.4407224804 -14.9484081806 7.0553637220 # SOLV-1381-TIP3-H2-HT + 4575 1382 60 -0.834 -9.7179881286 -14.5657044040 0.1714700878 # SOLV-1382-TIP3-OH2-OT + 4576 1382 18 0.417 -10.4000421861 -14.3362858564 0.8463753472 # SOLV-1382-TIP3-H1-HT + 4577 1382 18 0.417 -9.1159857082 -15.1214299454 0.7107868340 # SOLV-1382-TIP3-H2-HT + 4578 1383 60 -0.834 -10.0546251991 -16.5345468414 9.5947474356 # SOLV-1383-TIP3-OH2-OT + 4579 1383 18 0.417 -10.1401369310 -15.8077861441 10.2399304568 # SOLV-1383-TIP3-H1-HT + 4580 1383 18 0.417 -10.7335364436 -16.2780065507 8.9358862599 # SOLV-1383-TIP3-H2-HT + 4581 1384 60 -0.834 -18.2134720205 -14.0234107854 2.3180116836 # SOLV-1384-TIP3-OH2-OT + 4582 1384 18 0.417 -18.5020057552 -14.4044631956 1.4617197284 # SOLV-1384-TIP3-H1-HT + 4583 1384 18 0.417 -17.6703763598 -14.7472222013 2.6945247965 # SOLV-1384-TIP3-H2-HT + 4584 1385 60 -0.834 -16.6993154739 -10.4529925882 4.9625796012 # SOLV-1385-TIP3-OH2-OT + 4585 1385 18 0.417 -16.7994819660 -10.6760163413 4.0241446837 # SOLV-1385-TIP3-H1-HT + 4586 1385 18 0.417 -16.0034924622 -11.0786041491 5.2514039728 # SOLV-1385-TIP3-H2-HT + 4587 1386 60 -0.834 -17.9571564313 -15.2704261628 6.0480698981 # SOLV-1386-TIP3-OH2-OT + 4588 1386 18 0.417 -17.4875879548 -15.3823825676 5.1933269559 # SOLV-1386-TIP3-H1-HT + 4589 1386 18 0.417 -17.5053761529 -14.4907083342 6.4332575999 # SOLV-1386-TIP3-H2-HT + 4590 1387 60 -0.834 -11.5479562304 -9.5765053794 6.4876320701 # SOLV-1387-TIP3-OH2-OT + 4591 1387 18 0.417 -11.7188439468 -8.9347234490 7.2062302068 # SOLV-1387-TIP3-H1-HT + 4592 1387 18 0.417 -11.9123254299 -10.4070259557 6.8667644853 # SOLV-1387-TIP3-H2-HT + 4593 1388 60 -0.834 -16.7720898891 -10.7890526235 10.6873076272 # SOLV-1388-TIP3-OH2-OT + 4594 1388 18 0.417 -17.3999245404 -10.1570762191 11.1057230259 # SOLV-1388-TIP3-H1-HT + 4595 1388 18 0.417 -17.3146527766 -11.0702581699 9.9192809052 # SOLV-1388-TIP3-H2-HT + 4596 1389 60 -0.834 -11.1044715076 -15.3432221323 -2.0657180480 # SOLV-1389-TIP3-OH2-OT + 4597 1389 18 0.417 -10.5462934485 -15.0025386043 -1.3302984939 # SOLV-1389-TIP3-H1-HT + 4598 1389 18 0.417 -10.5795913862 -15.0349069937 -2.8461968807 # SOLV-1389-TIP3-H2-HT + 4599 1390 60 -0.834 -19.9140293977 -14.8575695081 10.1208045454 # SOLV-1390-TIP3-OH2-OT + 4600 1390 18 0.417 -19.8822124963 -14.0402138716 10.6515654424 # SOLV-1390-TIP3-H1-HT + 4601 1390 18 0.417 -20.8691420722 -14.8805344991 9.8964994435 # SOLV-1390-TIP3-H2-HT + 4602 1391 60 -0.834 -12.6618022500 -8.5934908200 1.1747528232 # SOLV-1391-TIP3-OH2-OT + 4603 1391 18 0.417 -12.8716106280 -8.0683343249 1.9608995056 # SOLV-1391-TIP3-H1-HT + 4604 1391 18 0.417 -13.4279896200 -8.4231447105 0.5913978146 # SOLV-1391-TIP3-H2-HT + 4605 1392 60 -0.834 -18.6984993978 -8.9902457499 11.3672601858 # SOLV-1392-TIP3-OH2-OT + 4606 1392 18 0.417 -18.8060955899 -8.7124206237 10.4373898950 # SOLV-1392-TIP3-H1-HT + 4607 1392 18 0.417 -19.6364616500 -9.1356282671 11.6380998860 # SOLV-1392-TIP3-H2-HT + 4608 1393 60 -0.834 -7.6681970504 -23.6458450944 -2.7631979681 # SOLV-1393-TIP3-OH2-OT + 4609 1393 18 0.417 -8.2897918628 -23.2729157991 -2.1042213402 # SOLV-1393-TIP3-H1-HT + 4610 1393 18 0.417 -7.1074194947 -22.8627697440 -2.9600541937 # SOLV-1393-TIP3-H2-HT + 4611 1394 60 -0.834 -19.1125003606 -14.8709509826 -0.2473635906 # SOLV-1394-TIP3-OH2-OT + 4612 1394 18 0.417 -19.6678186426 -14.2396634646 -0.7508843132 # SOLV-1394-TIP3-H1-HT + 4613 1394 18 0.417 -19.6396729825 -15.6780754212 -0.2983090975 # SOLV-1394-TIP3-H2-HT + 4614 1395 60 -0.834 -5.8236314627 -9.4123406475 -4.1043058149 # SOLV-1395-TIP3-OH2-OT + 4615 1395 18 0.417 -5.8111068361 -8.6521903718 -3.4898530863 # SOLV-1395-TIP3-H1-HT + 4616 1395 18 0.417 -4.9174101784 -9.7722222897 -3.9736239662 # SOLV-1395-TIP3-H2-HT + 4617 1396 60 -0.834 -23.0011007765 -12.6131309328 8.7184836534 # SOLV-1396-TIP3-OH2-OT + 4618 1396 18 0.417 -23.5340367268 -12.8184680940 7.9386714872 # SOLV-1396-TIP3-H1-HT + 4619 1396 18 0.417 -22.8829573491 -13.5013821823 9.1039481436 # SOLV-1396-TIP3-H2-HT + 4620 1397 60 -0.834 -23.2304072273 -9.6961497558 5.4668809528 # SOLV-1397-TIP3-OH2-OT + 4621 1397 18 0.417 -22.3296940561 -10.0021608034 5.3036575589 # SOLV-1397-TIP3-H1-HT + 4622 1397 18 0.417 -23.0957473846 -9.1610309315 6.2684668197 # SOLV-1397-TIP3-H2-HT + 4623 1398 60 -0.834 -5.1445182019 -8.9129382421 11.5506342964 # SOLV-1398-TIP3-OH2-OT + 4624 1398 18 0.417 -5.3186382871 -9.8711971880 11.4703129385 # SOLV-1398-TIP3-H1-HT + 4625 1398 18 0.417 -6.0460724964 -8.5995593260 11.7939568772 # SOLV-1398-TIP3-H2-HT + 4626 1399 60 -0.834 -14.3717085410 -9.5771476499 10.0428567739 # SOLV-1399-TIP3-OH2-OT + 4627 1399 18 0.417 -14.3911249404 -8.7348393150 10.5481297027 # SOLV-1399-TIP3-H1-HT + 4628 1399 18 0.417 -15.2318722398 -9.9702499765 10.3130636054 # SOLV-1399-TIP3-H2-HT + 4629 1400 60 -0.834 -13.3337076177 -5.4925041142 -0.1534636066 # SOLV-1400-TIP3-OH2-OT + 4630 1400 18 0.417 -13.7690483523 -5.5830039939 -1.0196220914 # SOLV-1400-TIP3-H1-HT + 4631 1400 18 0.417 -13.7199816010 -4.6702299042 0.1948101946 # SOLV-1400-TIP3-H2-HT + 4632 1401 60 -0.834 -20.0778344921 -7.0778113339 1.9060236782 # SOLV-1401-TIP3-OH2-OT + 4633 1401 18 0.417 -19.9449603498 -7.4086954749 2.8209993931 # SOLV-1401-TIP3-H1-HT + 4634 1401 18 0.417 -20.6608646157 -7.7812955060 1.5460963851 # SOLV-1401-TIP3-H2-HT + 4635 1402 60 -0.834 -10.8548595701 -6.5175190183 -3.0446000366 # SOLV-1402-TIP3-OH2-OT + 4636 1402 18 0.417 -10.3291937900 -7.1049773413 -3.6272705665 # SOLV-1402-TIP3-H1-HT + 4637 1402 18 0.417 -10.6395219856 -6.8696443003 -2.1670551693 # SOLV-1402-TIP3-H2-HT + 4638 1403 60 -0.834 -11.0313548141 -6.9363444020 -0.1744003245 # SOLV-1403-TIP3-OH2-OT + 4639 1403 18 0.417 -11.8566591094 -6.3958917652 -0.2175196187 # SOLV-1403-TIP3-H1-HT + 4640 1403 18 0.417 -11.4329903876 -7.7289606039 0.2450466777 # SOLV-1403-TIP3-H2-HT + 4641 1404 60 -0.834 -8.0303873689 -17.6637028856 11.6717697156 # SOLV-1404-TIP3-OH2-OT + 4642 1404 18 0.417 -8.7573908201 -17.3154801566 11.1320379115 # SOLV-1404-TIP3-H1-HT + 4643 1404 18 0.417 -7.9972198260 -18.5922613902 11.3726715951 # SOLV-1404-TIP3-H2-HT + 4644 1405 60 -0.834 -20.9929079836 -11.0468796899 9.6236796394 # SOLV-1405-TIP3-OH2-OT + 4645 1405 18 0.417 -20.7382746591 -11.6053918785 10.3848067357 # SOLV-1405-TIP3-H1-HT + 4646 1405 18 0.417 -21.7618327288 -11.5533762725 9.2664964219 # SOLV-1405-TIP3-H2-HT + 4647 1406 60 -0.834 -18.2275375971 -22.8483070864 5.8417027806 # SOLV-1406-TIP3-OH2-OT + 4648 1406 18 0.417 -19.0528613361 -22.8478586926 5.3039756307 # SOLV-1406-TIP3-H1-HT + 4649 1406 18 0.417 -18.4995931105 -22.1719805223 6.4991415680 # SOLV-1406-TIP3-H2-HT + 4650 1407 60 -0.834 -13.6354854586 -22.8582865557 9.4366796104 # SOLV-1407-TIP3-OH2-OT + 4651 1407 18 0.417 -13.4460373450 -23.7117757712 9.8340263962 # SOLV-1407-TIP3-H1-HT + 4652 1407 18 0.417 -14.5792545568 -22.9522508679 9.1945028962 # SOLV-1407-TIP3-H2-HT + 4653 1408 60 -0.834 -10.4623647807 -19.2364322333 10.0932960026 # SOLV-1408-TIP3-OH2-OT + 4654 1408 18 0.417 -11.1530107155 -19.3271364011 10.7885327950 # SOLV-1408-TIP3-H1-HT + 4655 1408 18 0.417 -10.5214683079 -18.2921622751 9.8459771483 # SOLV-1408-TIP3-H2-HT + 4656 1409 60 -0.834 -9.5870636478 -14.6645532121 -4.1883907086 # SOLV-1409-TIP3-OH2-OT + 4657 1409 18 0.417 -9.7238644128 -14.6203879299 -5.1541285096 # SOLV-1409-TIP3-H1-HT + 4658 1409 18 0.417 -8.6319970143 -14.4666667796 -4.1280213931 # SOLV-1409-TIP3-H2-HT + 4659 1410 60 -0.834 -13.9670387700 -20.5989851767 -3.3735000195 # SOLV-1410-TIP3-OH2-OT + 4660 1410 18 0.417 -14.5455293286 -20.7960907455 -2.6120685721 # SOLV-1410-TIP3-H1-HT + 4661 1410 18 0.417 -14.3370501784 -21.2240407248 -4.0340120104 # SOLV-1410-TIP3-H2-HT + 4662 1411 60 -0.834 -18.1615252922 -17.7820767604 7.0119908850 # SOLV-1411-TIP3-OH2-OT + 4663 1411 18 0.417 -18.8856622704 -17.7025501141 7.6727110689 # SOLV-1411-TIP3-H1-HT + 4664 1411 18 0.417 -18.0912704957 -16.8493266379 6.7015468276 # SOLV-1411-TIP3-H2-HT + 4665 1412 60 -0.834 -18.0806047327 -17.6157683275 1.8344862005 # SOLV-1412-TIP3-OH2-OT + 4666 1412 18 0.417 -19.0563084956 -17.7170640234 1.7344713808 # SOLV-1412-TIP3-H1-HT + 4667 1412 18 0.417 -17.8120217886 -17.9061302729 0.9328920863 # SOLV-1412-TIP3-H2-HT + 4668 1413 60 -0.834 -12.7131942385 -17.2858687928 0.7140619789 # SOLV-1413-TIP3-OH2-OT + 4669 1413 18 0.417 -12.9491019198 -16.4112137262 0.3363918756 # SOLV-1413-TIP3-H1-HT + 4670 1413 18 0.417 -12.0151417030 -17.5870767464 0.0959927129 # SOLV-1413-TIP3-H2-HT + 4671 1414 60 -0.834 -13.5855588354 -17.1104261171 11.8469946955 # SOLV-1414-TIP3-OH2-OT + 4672 1414 18 0.417 -14.1055336273 -17.8662554814 12.1978142746 # SOLV-1414-TIP3-H1-HT + 4673 1414 18 0.417 -12.7536309855 -17.2213338451 12.3448588098 # SOLV-1414-TIP3-H2-HT + 4674 1415 60 -0.834 -11.7472524204 -17.8604569377 3.2376889574 # SOLV-1415-TIP3-OH2-OT + 4675 1415 18 0.417 -12.2039230475 -17.4234850867 2.4881088590 # SOLV-1415-TIP3-H1-HT + 4676 1415 18 0.417 -11.3383885364 -18.5984523149 2.7393515793 # SOLV-1415-TIP3-H2-HT + 4677 1416 60 -0.834 -20.3827399589 -17.5607963871 8.5671269169 # SOLV-1416-TIP3-OH2-OT + 4678 1416 18 0.417 -20.4770938674 -17.0945969398 9.4077781114 # SOLV-1416-TIP3-H1-HT + 4679 1416 18 0.417 -20.9329801654 -18.3503185456 8.7073311910 # SOLV-1416-TIP3-H2-HT + 4680 1417 60 -0.834 -17.2187020866 -20.2832852762 -4.7157227656 # SOLV-1417-TIP3-OH2-OT + 4681 1417 18 0.417 -17.5920007696 -20.3960854589 -3.8173742131 # SOLV-1417-TIP3-H1-HT + 4682 1417 18 0.417 -17.7838546967 -19.5550070199 -5.0463457817 # SOLV-1417-TIP3-H2-HT + 4683 1418 60 -0.834 -23.0394534023 -20.0682420955 2.1249974770 # SOLV-1418-TIP3-OH2-OT + 4684 1418 18 0.417 -22.8290501097 -20.3074462981 3.0539925113 # SOLV-1418-TIP3-H1-HT + 4685 1418 18 0.417 -22.8613336191 -20.9002260226 1.6598524561 # SOLV-1418-TIP3-H2-HT + 4686 1419 60 -0.834 -22.4139779494 -19.4658743391 -1.5668893407 # SOLV-1419-TIP3-OH2-OT + 4687 1419 18 0.417 -21.8858864269 -18.8675274734 -2.1335598626 # SOLV-1419-TIP3-H1-HT + 4688 1419 18 0.417 -23.1360355718 -19.6794218616 -2.1809377091 # SOLV-1419-TIP3-H2-HT + 4689 1420 60 -0.834 -12.3734292681 -16.2790322819 7.8314857728 # SOLV-1420-TIP3-OH2-OT + 4690 1420 18 0.417 -12.0282615099 -16.9017787881 7.1459135857 # SOLV-1420-TIP3-H1-HT + 4691 1420 18 0.417 -13.0028280886 -16.8701879595 8.2973933834 # SOLV-1420-TIP3-H2-HT + 4692 1421 60 -0.834 -15.1975994479 -20.1286643231 2.8775543089 # SOLV-1421-TIP3-OH2-OT + 4693 1421 18 0.417 -16.1234888178 -20.1543558068 3.1972211936 # SOLV-1421-TIP3-H1-HT + 4694 1421 18 0.417 -14.7214504322 -20.5564610577 3.6171502865 # SOLV-1421-TIP3-H2-HT + 4695 1422 60 -0.834 -20.6580834543 -18.2660674892 1.4237209289 # SOLV-1422-TIP3-OH2-OT + 4696 1422 18 0.417 -21.4962660978 -17.9819180077 1.0018863016 # SOLV-1422-TIP3-H1-HT + 4697 1422 18 0.417 -20.5634487383 -19.1819580447 1.1037996818 # SOLV-1422-TIP3-H2-HT + 4698 1423 60 -0.834 -17.4711002375 -18.4901083201 -0.6638146652 # SOLV-1423-TIP3-OH2-OT + 4699 1423 18 0.417 -16.4982159674 -18.5049128019 -0.6629453533 # SOLV-1423-TIP3-H1-HT + 4700 1423 18 0.417 -17.6858501287 -17.9991438864 -1.4911786055 # SOLV-1423-TIP3-H2-HT + 4701 1424 60 -0.834 -11.2918346480 -20.7150876507 6.1689897794 # SOLV-1424-TIP3-OH2-OT + 4702 1424 18 0.417 -11.8251474811 -20.6908357884 6.9898847503 # SOLV-1424-TIP3-H1-HT + 4703 1424 18 0.417 -11.9307885789 -21.0989497196 5.5440261310 # SOLV-1424-TIP3-H2-HT + 4704 1425 60 -0.834 -18.0843511393 -17.3749959144 -3.0713709299 # SOLV-1425-TIP3-OH2-OT + 4705 1425 18 0.417 -18.6498467125 -17.6503036869 -3.8167267474 # SOLV-1425-TIP3-H1-HT + 4706 1425 18 0.417 -17.3292679592 -16.9754645617 -3.5491345292 # SOLV-1425-TIP3-H2-HT + 4707 1426 60 -0.834 -7.8297930868 -5.2957254826 12.6067162682 # SOLV-1426-TIP3-OH2-OT + 4708 1426 18 0.417 -7.5677285378 -4.9193947033 11.7418742853 # SOLV-1426-TIP3-H1-HT + 4709 1426 18 0.417 -7.0603201575 -5.0535075952 13.1592497027 # SOLV-1426-TIP3-H2-HT + 4710 1427 60 -0.834 -20.2609400778 -12.6318105642 11.8552905878 # SOLV-1427-TIP3-OH2-OT + 4711 1427 18 0.417 -19.6118115518 -12.6048418284 12.5834649036 # SOLV-1427-TIP3-H1-HT + 4712 1427 18 0.417 -21.1038771701 -12.6519650087 12.3494476438 # SOLV-1427-TIP3-H2-HT + 4713 1428 60 -0.834 -14.4966147439 -17.2302304551 4.7278591429 # SOLV-1428-TIP3-OH2-OT + 4714 1428 18 0.417 -13.8434020943 -17.8090541434 4.3102799915 # SOLV-1428-TIP3-H1-HT + 4715 1428 18 0.417 -14.8482755285 -17.8072330725 5.4397182086 # SOLV-1428-TIP3-H2-HT + 4716 1429 60 -0.834 -19.3684623536 -20.9094386859 1.2120125983 # SOLV-1429-TIP3-OH2-OT + 4717 1429 18 0.417 -20.0275242927 -21.5989489479 1.4520063966 # SOLV-1429-TIP3-H1-HT + 4718 1429 18 0.417 -18.7899412372 -21.4016808887 0.6166968426 # SOLV-1429-TIP3-H2-HT + 4719 1430 60 -0.834 -15.5661490353 -18.5973380114 6.9574028168 # SOLV-1430-TIP3-OH2-OT + 4720 1430 18 0.417 -16.4718931812 -18.2255982267 7.0267394745 # SOLV-1430-TIP3-H1-HT + 4721 1430 18 0.417 -15.1285773434 -18.2630629444 7.7673572506 # SOLV-1430-TIP3-H2-HT + 4722 1431 60 -0.834 -15.1320883879 -12.8571887251 -1.1681701817 # SOLV-1431-TIP3-OH2-OT + 4723 1431 18 0.417 -15.8815201601 -13.2807645026 -1.6415814301 # SOLV-1431-TIP3-H1-HT + 4724 1431 18 0.417 -15.5503099874 -12.6640302379 -0.2940934556 # SOLV-1431-TIP3-H2-HT + 4725 1432 60 -0.834 -8.0249300816 -13.4361403381 7.3648280171 # SOLV-1432-TIP3-OH2-OT + 4726 1432 18 0.417 -7.4589193683 -12.9008157620 6.7708070938 # SOLV-1432-TIP3-H1-HT + 4727 1432 18 0.417 -8.8089628684 -13.6235827368 6.8002051894 # SOLV-1432-TIP3-H2-HT + 4728 1433 60 -0.834 -11.3897095795 -20.0317159746 -2.9400897050 # SOLV-1433-TIP3-OH2-OT + 4729 1433 18 0.417 -12.3584012104 -20.1174063703 -3.1174977116 # SOLV-1433-TIP3-H1-HT + 4730 1433 18 0.417 -11.3263880162 -19.1748857428 -2.4779214846 # SOLV-1433-TIP3-H2-HT + 4731 1434 60 -0.834 -13.6148678178 -12.3948476611 9.9401960497 # SOLV-1434-TIP3-OH2-OT + 4732 1434 18 0.417 -13.5481725649 -12.7790807132 10.8216204092 # SOLV-1434-TIP3-H1-HT + 4733 1434 18 0.417 -13.9108783685 -11.4871819364 10.1211176662 # SOLV-1434-TIP3-H2-HT + 4734 1435 60 -0.834 -10.7636693386 -17.9678993502 -1.1675350256 # SOLV-1435-TIP3-OH2-OT + 4735 1435 18 0.417 -9.8388111200 -18.1160699287 -0.8922237910 # SOLV-1435-TIP3-H1-HT + 4736 1435 18 0.417 -10.7219271633 -17.0863842032 -1.5859329137 # SOLV-1435-TIP3-H2-HT + 4737 1436 60 -0.834 -19.6605332519 -13.1483723155 4.5653617538 # SOLV-1436-TIP3-OH2-OT + 4738 1436 18 0.417 -19.1860598466 -13.4509768347 3.7656417236 # SOLV-1436-TIP3-H1-HT + 4739 1436 18 0.417 -19.9058337433 -13.9821216818 4.9875942891 # SOLV-1436-TIP3-H2-HT + 4740 1437 60 -0.834 -13.1074539060 -11.2601174290 -2.0790980950 # SOLV-1437-TIP3-OH2-OT + 4741 1437 18 0.417 -13.4898429468 -10.3860306084 -1.8521829378 # SOLV-1437-TIP3-H1-HT + 4742 1437 18 0.417 -13.8432320957 -11.8661194622 -1.8374534602 # SOLV-1437-TIP3-H2-HT + 4743 1438 60 -0.834 -22.6143469709 -15.0585938402 9.9871513444 # SOLV-1438-TIP3-OH2-OT + 4744 1438 18 0.417 -22.7687301772 -15.3695319004 10.8954749293 # SOLV-1438-TIP3-H1-HT + 4745 1438 18 0.417 -23.5008062582 -15.1887116737 9.5717248316 # SOLV-1438-TIP3-H2-HT + 4746 1439 60 -0.834 -15.7523265364 -15.2892149226 12.0749810816 # SOLV-1439-TIP3-OH2-OT + 4747 1439 18 0.417 -16.3905746296 -15.6816462059 11.4482948879 # SOLV-1439-TIP3-H1-HT + 4748 1439 18 0.417 -14.9354326023 -15.7770657127 11.8449037193 # SOLV-1439-TIP3-H2-HT + 4749 1440 60 -0.834 -11.5204524546 -9.8852973270 9.9246456463 # SOLV-1440-TIP3-OH2-OT + 4750 1440 18 0.417 -12.4831428058 -9.7823409065 9.8134348070 # SOLV-1440-TIP3-H1-HT + 4751 1440 18 0.417 -11.4283594526 -9.6638470152 10.8781808619 # SOLV-1440-TIP3-H2-HT + 4752 1441 60 -0.834 -5.9752659427 -17.5505544101 -1.6002143231 # SOLV-1441-TIP3-OH2-OT + 4753 1441 18 0.417 -6.4370491796 -17.7703280368 -2.4461050972 # SOLV-1441-TIP3-H1-HT + 4754 1441 18 0.417 -5.7180524230 -16.6299227559 -1.8315505879 # SOLV-1441-TIP3-H2-HT + 4755 1442 60 -0.834 -5.5475232461 -11.7660266893 11.1490642187 # SOLV-1442-TIP3-OH2-OT + 4756 1442 18 0.417 -6.4653728614 -11.6960833515 10.8072678160 # SOLV-1442-TIP3-H1-HT + 4757 1442 18 0.417 -5.0714906572 -11.9555533342 10.3098677479 # SOLV-1442-TIP3-H2-HT + 4758 1443 60 -0.834 -10.1572970823 -14.1730107385 5.6803091577 # SOLV-1443-TIP3-OH2-OT + 4759 1443 18 0.417 -11.1148596874 -14.2595057977 5.5211447089 # SOLV-1443-TIP3-H1-HT + 4760 1443 18 0.417 -9.8263187216 -14.9452687595 5.1779321055 # SOLV-1443-TIP3-H2-HT + 4761 1444 60 -0.834 -17.5425141976 -9.8234719267 1.9577713439 # SOLV-1444-TIP3-OH2-OT + 4762 1444 18 0.417 -17.3796736513 -8.9164141289 1.6294385121 # SOLV-1444-TIP3-H1-HT + 4763 1444 18 0.417 -18.5071254353 -9.8646448332 1.9255827204 # SOLV-1444-TIP3-H2-HT + 4764 1445 60 -0.834 -21.9443002487 -15.1012251543 -3.4973069737 # SOLV-1445-TIP3-OH2-OT + 4765 1445 18 0.417 -21.2556919133 -14.5571825371 -3.0556266709 # SOLV-1445-TIP3-H1-HT + 4766 1445 18 0.417 -22.7221406384 -14.7756884519 -3.0262014096 # SOLV-1445-TIP3-H2-HT + 4767 1446 60 -0.834 -16.4581674226 -12.2011244023 1.1239160694 # SOLV-1446-TIP3-OH2-OT + 4768 1446 18 0.417 -16.7598659377 -11.3240267485 1.4369185077 # SOLV-1446-TIP3-H1-HT + 4769 1446 18 0.417 -17.0704560821 -12.7894672560 1.6106908052 # SOLV-1446-TIP3-H2-HT + 4770 1447 60 -0.834 -15.5899343253 -8.0015486009 7.8419084378 # SOLV-1447-TIP3-OH2-OT + 4771 1447 18 0.417 -14.9407431607 -7.2967087268 7.6670941431 # SOLV-1447-TIP3-H1-HT + 4772 1447 18 0.417 -15.0735893186 -8.6118681069 8.3987465887 # SOLV-1447-TIP3-H2-HT + 4773 1448 60 -0.834 -17.4942076174 -7.1377773360 0.9899289518 # SOLV-1448-TIP3-OH2-OT + 4774 1448 18 0.417 -18.4413032473 -6.9937017745 1.2050386425 # SOLV-1448-TIP3-H1-HT + 4775 1448 18 0.417 -17.0992445242 -6.2972540997 1.3122063779 # SOLV-1448-TIP3-H2-HT + 4776 1449 60 -0.834 -12.4403352874 -12.0116846169 7.4932641907 # SOLV-1449-TIP3-OH2-OT + 4777 1449 18 0.417 -12.8164083322 -12.1893929927 8.3871835941 # SOLV-1449-TIP3-H1-HT + 4778 1449 18 0.417 -11.8559176694 -12.7738076148 7.3853377133 # SOLV-1449-TIP3-H2-HT + 4779 1450 60 -0.834 -9.7142611784 -10.8533240120 -3.2410341812 # SOLV-1450-TIP3-OH2-OT + 4780 1450 18 0.417 -9.4218623321 -11.3450942151 -2.4353188562 # SOLV-1450-TIP3-H1-HT + 4781 1450 18 0.417 -10.5982355652 -11.2323522453 -3.3708312232 # SOLV-1450-TIP3-H2-HT + 4782 1451 60 -0.834 -9.4925893691 -7.6914797068 9.8253816696 # SOLV-1451-TIP3-OH2-OT + 4783 1451 18 0.417 -10.3166544087 -8.1487754450 9.5647195383 # SOLV-1451-TIP3-H1-HT + 4784 1451 18 0.417 -9.4751406347 -6.9306340487 9.2067397489 # SOLV-1451-TIP3-H2-HT + 4785 1452 60 -0.834 -5.7959397472 -6.8779287044 -2.9316020130 # SOLV-1452-TIP3-OH2-OT + 4786 1452 18 0.417 -5.6336549117 -6.5854282583 -3.8313901198 # SOLV-1452-TIP3-H1-HT + 4787 1452 18 0.417 -6.3382096752 -6.1366100523 -2.5786277279 # SOLV-1452-TIP3-H2-HT + 4788 1453 60 -0.834 -21.2880760521 -20.4667758917 9.2721977606 # SOLV-1453-TIP3-OH2-OT + 4789 1453 18 0.417 -22.2551679624 -20.4824522547 9.2353909324 # SOLV-1453-TIP3-H1-HT + 4790 1453 18 0.417 -21.1271796030 -21.1775140264 9.9132463432 # SOLV-1453-TIP3-H2-HT + 4791 1454 60 -0.834 -8.8572325960 -12.2507873037 -1.0584490075 # SOLV-1454-TIP3-OH2-OT + 4792 1454 18 0.417 -9.2624625542 -13.0363409291 -0.6353576229 # SOLV-1454-TIP3-H1-HT + 4793 1454 18 0.417 -7.9115176353 -12.4876230386 -0.9724720210 # SOLV-1454-TIP3-H2-HT + 4794 1455 60 -0.834 -21.7295986920 -8.5913183611 7.6386778694 # SOLV-1455-TIP3-OH2-OT + 4795 1455 18 0.417 -21.3915203103 -9.4250903806 8.0056108109 # SOLV-1455-TIP3-H1-HT + 4796 1455 18 0.417 -21.8292242906 -8.0594293194 8.4350150570 # SOLV-1455-TIP3-H2-HT + 4797 1456 60 -0.834 -15.9165502225 -9.9398824378 -4.8952777205 # SOLV-1456-TIP3-OH2-OT + 4798 1456 18 0.417 -15.8962739197 -10.8075933702 -5.3462091714 # SOLV-1456-TIP3-H1-HT + 4799 1456 18 0.417 -16.3936116088 -10.1707677961 -4.0710054020 # SOLV-1456-TIP3-H2-HT + 4800 1457 60 -0.834 -17.1175822485 -10.3059965492 -2.4487493465 # SOLV-1457-TIP3-OH2-OT + 4801 1457 18 0.417 -16.7399321466 -10.8582416326 -1.7521697274 # SOLV-1457-TIP3-H1-HT + 4802 1457 18 0.417 -16.9918248154 -9.4003067134 -2.0876484988 # SOLV-1457-TIP3-H2-HT + 4803 1458 60 -0.834 -20.6506819758 -13.2343838586 -1.9380695430 # SOLV-1458-TIP3-OH2-OT + 4804 1458 18 0.417 -21.3810976220 -12.7531876005 -1.4770758191 # SOLV-1458-TIP3-H1-HT + 4805 1458 18 0.417 -20.2335751085 -12.4672743001 -2.3777702392 # SOLV-1458-TIP3-H2-HT + 4806 1459 60 -0.834 -12.5608772491 -20.4716990151 8.6307961389 # SOLV-1459-TIP3-OH2-OT + 4807 1459 18 0.417 -11.7538517983 -20.3764507634 9.1653483350 # SOLV-1459-TIP3-H1-HT + 4808 1459 18 0.417 -12.9222821628 -21.3352050707 8.9372148466 # SOLV-1459-TIP3-H2-HT + 4809 1460 60 -0.834 -11.7028874236 -21.1334184144 -0.3117481501 # SOLV-1460-TIP3-OH2-OT + 4810 1460 18 0.417 -11.6273966249 -20.7039594733 -1.1847919065 # SOLV-1460-TIP3-H1-HT + 4811 1460 18 0.417 -11.2458126379 -20.4934586344 0.2777078403 # SOLV-1460-TIP3-H2-HT + 4812 1461 60 -0.834 -14.0351004272 -8.7268477377 -1.5215129209 # SOLV-1461-TIP3-OH2-OT + 4813 1461 18 0.417 -14.9625048168 -8.4084838544 -1.4510646380 # SOLV-1461-TIP3-H1-HT + 4814 1461 18 0.417 -13.7433841623 -8.2171855285 -2.2921751701 # SOLV-1461-TIP3-H2-HT + 4815 1462 60 -0.834 -14.8074285877 -19.0575621421 0.3449900337 # SOLV-1462-TIP3-OH2-OT + 4816 1462 18 0.417 -14.0752972050 -18.4172717258 0.4709666977 # SOLV-1462-TIP3-H1-HT + 4817 1462 18 0.417 -15.0134961085 -19.2852282699 1.2758270625 # SOLV-1462-TIP3-H2-HT + 4818 1463 60 -0.834 -13.9211804766 -18.1035318998 9.1612158498 # SOLV-1463-TIP3-OH2-OT + 4819 1463 18 0.417 -13.7986542667 -17.9242737741 10.1125576135 # SOLV-1463-TIP3-H1-HT + 4820 1463 18 0.417 -13.5203043018 -18.9945202006 9.0497981661 # SOLV-1463-TIP3-H2-HT + 4821 1464 60 -0.834 -13.8045721668 -21.9913115480 1.2251343290 # SOLV-1464-TIP3-OH2-OT + 4822 1464 18 0.417 -14.0862393667 -21.1950908659 1.7176711184 # SOLV-1464-TIP3-H1-HT + 4823 1464 18 0.417 -13.1163571169 -21.6251199543 0.6225250280 # SOLV-1464-TIP3-H2-HT + 4824 1465 60 -0.834 -16.5774293465 -7.7763412804 -1.5036910325 # SOLV-1465-TIP3-OH2-OT + 4825 1465 18 0.417 -16.6344838547 -6.9256110617 -1.9953437404 # SOLV-1465-TIP3-H1-HT + 4826 1465 18 0.417 -16.9780202326 -7.5184563118 -0.6428003163 # SOLV-1465-TIP3-H2-HT + 4827 1466 60 -0.834 -18.1163894879 -20.7812760082 -2.1416699280 # SOLV-1466-TIP3-OH2-OT + 4828 1466 18 0.417 -18.2156513717 -20.0113603532 -1.5475994991 # SOLV-1466-TIP3-H1-HT + 4829 1466 18 0.417 -17.2237731558 -21.0850608679 -1.8706196554 # SOLV-1466-TIP3-H2-HT + 4830 1467 60 -0.834 -7.9632181861 -20.1521280171 10.2361435033 # SOLV-1467-TIP3-OH2-OT + 4831 1467 18 0.417 -8.9033090973 -19.8555971354 10.2392806425 # SOLV-1467-TIP3-H1-HT + 4832 1467 18 0.417 -8.0136463609 -20.7065203694 9.4255768896 # SOLV-1467-TIP3-H2-HT + 4833 1468 60 -0.834 -9.3897475908 -16.4924499831 4.2177725541 # SOLV-1468-TIP3-OH2-OT + 4834 1468 18 0.417 -10.2420103670 -16.9209505727 4.0139866502 # SOLV-1468-TIP3-H1-HT + 4835 1468 18 0.417 -8.9456744666 -17.1891222920 4.7482886576 # SOLV-1468-TIP3-H2-HT + 4836 1469 60 -0.834 -19.7750175934 -10.9217986060 -3.2369743821 # SOLV-1469-TIP3-OH2-OT + 4837 1469 18 0.417 -18.9860396467 -10.4906379074 -2.8599731907 # SOLV-1469-TIP3-H1-HT + 4838 1469 18 0.417 -19.3472945496 -11.4495544200 -3.9415816474 # SOLV-1469-TIP3-H2-HT + 4839 1470 60 -0.834 -21.6797377083 -17.8545881103 -3.6625535738 # SOLV-1470-TIP3-OH2-OT + 4840 1470 18 0.417 -21.7531777297 -16.8849496017 -3.5774632559 # SOLV-1470-TIP3-H1-HT + 4841 1470 18 0.417 -22.3450213119 -18.0709209793 -4.3230349936 # SOLV-1470-TIP3-H2-HT + 4842 1471 60 -0.834 -8.2610065415 -7.1275051417 5.7962024916 # SOLV-1471-TIP3-OH2-OT + 4843 1471 18 0.417 -8.3273301780 -6.4342528468 5.1005541656 # SOLV-1471-TIP3-H1-HT + 4844 1471 18 0.417 -7.2931034503 -7.0902610740 5.9890358478 # SOLV-1471-TIP3-H2-HT + 4845 1472 60 -0.834 -20.6816728424 -23.0480241745 4.7095143449 # SOLV-1472-TIP3-OH2-OT + 4846 1472 18 0.417 -20.8125981005 -22.9362545716 3.7420842566 # SOLV-1472-TIP3-H1-HT + 4847 1472 18 0.417 -20.8942425315 -23.9876903293 4.8109263388 # SOLV-1472-TIP3-H2-HT + 4848 1473 60 -0.834 -21.7479815868 -8.9676760650 0.7778177808 # SOLV-1473-TIP3-OH2-OT + 4849 1473 18 0.417 -22.4631395260 -8.6401382269 1.3493343588 # SOLV-1473-TIP3-H1-HT + 4850 1473 18 0.417 -21.8119928957 -8.4178895900 -0.0260969431 # SOLV-1473-TIP3-H2-HT + 4851 1474 60 -0.834 -22.0918478799 -6.0270549834 12.4077305936 # SOLV-1474-TIP3-OH2-OT + 4852 1474 18 0.417 -21.5008789904 -6.1941003488 13.1742595507 # SOLV-1474-TIP3-H1-HT + 4853 1474 18 0.417 -22.6249916830 -6.8292901796 12.4452156480 # SOLV-1474-TIP3-H2-HT + 4854 1475 60 -0.834 -18.1841717704 -7.7940729001 13.7832415271 # SOLV-1475-TIP3-OH2-OT + 4855 1475 18 0.417 -17.3375161755 -8.1972208621 14.0150806148 # SOLV-1475-TIP3-H1-HT + 4856 1475 18 0.417 -18.3482510927 -8.2018730909 12.9075402855 # SOLV-1475-TIP3-H2-HT + 4857 1476 60 -0.834 -13.7792084852 -8.2622306105 -4.7172926624 # SOLV-1476-TIP3-OH2-OT + 4858 1476 18 0.417 -14.5970994900 -8.8087334201 -4.8008483812 # SOLV-1476-TIP3-H1-HT + 4859 1476 18 0.417 -13.1153051718 -8.9081961307 -5.0039799744 # SOLV-1476-TIP3-H2-HT + 4860 1477 60 -0.834 -11.4648842515 -9.3019054965 12.5759925665 # SOLV-1477-TIP3-OH2-OT + 4861 1477 18 0.417 -11.7182570923 -10.1190227479 13.0626193237 # SOLV-1477-TIP3-H1-HT + 4862 1477 18 0.417 -10.7389155732 -8.9614730199 13.1378930014 # SOLV-1477-TIP3-H2-HT + 4863 1478 60 -0.834 -9.4094054555 -8.4152992399 -4.4336835961 # SOLV-1478-TIP3-OH2-OT + 4864 1478 18 0.417 -9.4802362103 -9.2743106696 -3.9594332506 # SOLV-1478-TIP3-H1-HT + 4865 1478 18 0.417 -8.5148246919 -8.4603219856 -4.7987093729 # SOLV-1478-TIP3-H2-HT + 4866 1479 60 -0.834 -22.8149549699 -12.8252238244 13.0241055720 # SOLV-1479-TIP3-OH2-OT + 4867 1479 18 0.417 -22.6555160541 -13.7781514718 12.8663024793 # SOLV-1479-TIP3-H1-HT + 4868 1479 18 0.417 -23.7605671376 -12.7559758050 12.8250391944 # SOLV-1479-TIP3-H2-HT + 4869 1480 60 -0.834 -18.3727828647 -12.7384961298 -4.7067638350 # SOLV-1480-TIP3-OH2-OT + 4870 1480 18 0.417 -18.0345123454 -13.2376854174 -3.9359445219 # SOLV-1480-TIP3-H1-HT + 4871 1480 18 0.417 -17.5468295115 -12.6463093776 -5.2256754644 # SOLV-1480-TIP3-H2-HT + 4872 1481 60 -0.834 -16.0932252191 -12.5134799724 12.6917092614 # SOLV-1481-TIP3-OH2-OT + 4873 1481 18 0.417 -16.2693591584 -12.0470775490 11.8458623656 # SOLV-1481-TIP3-H1-HT + 4874 1481 18 0.417 -15.8661929396 -13.4184576322 12.3923197648 # SOLV-1481-TIP3-H2-HT + 4875 1482 60 -0.834 -12.4491241075 -11.1937984221 -4.7682867479 # SOLV-1482-TIP3-OH2-OT + 4876 1482 18 0.417 -12.8141342271 -11.2608434018 -3.8619906248 # SOLV-1482-TIP3-H1-HT + 4877 1482 18 0.417 -12.5942908259 -12.1156791993 -5.0863695996 # SOLV-1482-TIP3-H2-HT + 4878 1483 60 -0.834 -10.3441985485 -12.5278777924 10.2744115405 # SOLV-1483-TIP3-OH2-OT + 4879 1483 18 0.417 -9.4457225500 -12.1984175283 10.0799133176 # SOLV-1483-TIP3-H1-HT + 4880 1483 18 0.417 -10.8821271612 -11.7435478339 10.0624453151 # SOLV-1483-TIP3-H2-HT + 4881 1484 60 -0.834 -22.1374733612 -15.5116424687 12.7318231028 # SOLV-1484-TIP3-OH2-OT + 4882 1484 18 0.417 -21.3559670810 -16.0125430107 12.4628831386 # SOLV-1484-TIP3-H1-HT + 4883 1484 18 0.417 -21.9996730601 -15.4437369734 13.7027249563 # SOLV-1484-TIP3-H2-HT + 4884 1485 60 -0.834 -17.2046202792 -14.1844550384 -2.4636210351 # SOLV-1485-TIP3-OH2-OT + 4885 1485 18 0.417 -17.7444571130 -14.6386380697 -1.7914249475 # SOLV-1485-TIP3-H1-HT + 4886 1485 18 0.417 -16.8278385475 -14.9356509652 -2.9697604595 # SOLV-1485-TIP3-H2-HT + 4887 1486 60 -0.834 -17.6984296009 -16.4493542081 10.2286148869 # SOLV-1486-TIP3-OH2-OT + 4888 1486 18 0.417 -18.4763822332 -15.8541495120 10.1283549809 # SOLV-1486-TIP3-H1-HT + 4889 1486 18 0.417 -17.0897332273 -16.0866454175 9.5423166149 # SOLV-1486-TIP3-H2-HT + 4890 1487 60 -0.834 -15.9322731451 -16.0340232462 -4.1282828120 # SOLV-1487-TIP3-OH2-OT + 4891 1487 18 0.417 -15.9371685035 -15.7421610425 -5.0635703088 # SOLV-1487-TIP3-H1-HT + 4892 1487 18 0.417 -14.9662796256 -16.1278788323 -3.9792674852 # SOLV-1487-TIP3-H2-HT + 4893 1488 60 -0.834 -12.7016994321 -13.9184692133 13.3309630882 # SOLV-1488-TIP3-OH2-OT + 4894 1488 18 0.417 -11.9803775705 -14.4132451923 12.9215176225 # SOLV-1488-TIP3-H1-HT + 4895 1488 18 0.417 -13.0884853439 -14.5895461680 13.9238971579 # SOLV-1488-TIP3-H2-HT + 4896 1489 60 -0.834 -6.9474837030 -13.9080312875 -4.5206495401 # SOLV-1489-TIP3-OH2-OT + 4897 1489 18 0.417 -6.9332258373 -14.1433553216 -5.4706309103 # SOLV-1489-TIP3-H1-HT + 4898 1489 18 0.417 -7.0976827225 -12.9388156179 -4.6049390241 # SOLV-1489-TIP3-H2-HT + 4899 1490 60 -0.834 -17.2646680243 -18.9939667135 10.9992899199 # SOLV-1490-TIP3-OH2-OT + 4900 1490 18 0.417 -17.1844067302 -19.5402679856 10.1904302212 # SOLV-1490-TIP3-H1-HT + 4901 1490 18 0.417 -17.4084359389 -18.0965081801 10.6164560845 # SOLV-1490-TIP3-H2-HT + 4902 1491 60 -0.834 -16.9411849184 -20.5042924794 8.6429768801 # SOLV-1491-TIP3-OH2-OT + 4903 1491 18 0.417 -16.4162237496 -20.0249525688 7.9739750103 # SOLV-1491-TIP3-H1-HT + 4904 1491 18 0.417 -17.8109559263 -20.5758924360 8.1908338906 # SOLV-1491-TIP3-H2-HT + 4905 1492 60 -0.834 -15.7873480927 -15.3468748184 8.7144529730 # SOLV-1492-TIP3-OH2-OT + 4906 1492 18 0.417 -14.8336102481 -15.2803894117 8.6077780075 # SOLV-1492-TIP3-H1-HT + 4907 1492 18 0.417 -16.1084918826 -14.5265610612 8.2824688276 # SOLV-1492-TIP3-H2-HT + 4908 1493 60 -0.834 -11.3215085722 -17.4592786976 13.5436645589 # SOLV-1493-TIP3-OH2-OT + 4909 1493 18 0.417 -11.1249773442 -18.4069160249 13.6067202456 # SOLV-1493-TIP3-H1-HT + 4910 1493 18 0.417 -10.4382543721 -17.0706355704 13.4649966327 # SOLV-1493-TIP3-H2-HT + 4911 1494 60 -0.834 -9.8185865506 -14.6854448515 11.8313242716 # SOLV-1494-TIP3-OH2-OT + 4912 1494 18 0.417 -10.1062258768 -13.8797847942 11.3390247896 # SOLV-1494-TIP3-H1-HT + 4913 1494 18 0.417 -8.8447416671 -14.6177904252 11.7263094998 # SOLV-1494-TIP3-H2-HT + 4914 1495 60 -0.834 -18.9233884962 -18.3926143423 13.1990037973 # SOLV-1495-TIP3-OH2-OT + 4915 1495 18 0.417 -19.7570014063 -18.8771878861 13.0296837485 # SOLV-1495-TIP3-H1-HT + 4916 1495 18 0.417 -18.4638462785 -18.4820338302 12.3396285493 # SOLV-1495-TIP3-H2-HT + 4917 1496 60 -0.834 -16.3188203042 -23.1792233651 8.8106149306 # SOLV-1496-TIP3-OH2-OT + 4918 1496 18 0.417 -16.4802567512 -22.2105467452 8.8576117412 # SOLV-1496-TIP3-H1-HT + 4919 1496 18 0.417 -17.1601099273 -23.4807256566 8.4453456290 # SOLV-1496-TIP3-H2-HT + 4920 1497 60 -0.834 -15.0295516558 -19.3034044886 12.5407539981 # SOLV-1497-TIP3-OH2-OT + 4921 1497 18 0.417 -15.5001921015 -19.6102569784 13.3379405701 # SOLV-1497-TIP3-H1-HT + 4922 1497 18 0.417 -15.7977600351 -19.2142299555 11.9334735835 # SOLV-1497-TIP3-H2-HT + 4923 1498 60 -0.834 -12.3473987543 -19.8983942585 11.9080662301 # SOLV-1498-TIP3-OH2-OT + 4924 1498 18 0.417 -13.3039246313 -19.8666982880 12.1150513615 # SOLV-1498-TIP3-H1-HT + 4925 1498 18 0.417 -12.0453083818 -20.6559619765 12.4348024463 # SOLV-1498-TIP3-H2-HT + 4926 1499 60 -0.834 -10.6846027109 -21.6159602670 13.6968718776 # SOLV-1499-TIP3-OH2-OT + 4927 1499 18 0.417 -11.2477034538 -22.4166277023 13.7288136276 # SOLV-1499-TIP3-H1-HT + 4928 1499 18 0.417 -10.9093987361 -21.1678690444 14.5407125797 # SOLV-1499-TIP3-H2-HT + 4929 1500 60 -0.834 -21.0337211785 -20.1580838426 12.8507849044 # SOLV-1500-TIP3-OH2-OT + 4930 1500 18 0.417 -20.8635094851 -20.9427826117 12.2975147162 # SOLV-1500-TIP3-H1-HT + 4931 1500 18 0.417 -20.9057054131 -20.5403823977 13.7470867602 # SOLV-1500-TIP3-H2-HT + 4932 1501 60 -0.834 -15.3624485598 -22.2534291098 13.7199958429 # SOLV-1501-TIP3-OH2-OT + 4933 1501 18 0.417 -15.5163242733 -22.7091604764 12.8882271170 # SOLV-1501-TIP3-H1-HT + 4934 1501 18 0.417 -16.1082637971 -21.6169962025 13.7710905461 # SOLV-1501-TIP3-H2-HT + 4935 1502 60 -0.834 -16.1404873756 -5.3842387767 -2.8483844366 # SOLV-1502-TIP3-OH2-OT + 4936 1502 18 0.417 -15.1913512771 -5.6033322527 -2.9357440404 # SOLV-1502-TIP3-H1-HT + 4937 1502 18 0.417 -16.2257074589 -4.6873009857 -3.5148828335 # SOLV-1502-TIP3-H2-HT + 4938 1503 60 -0.834 -22.2847175181 -10.4292397666 -4.3733501139 # SOLV-1503-TIP3-OH2-OT + 4939 1503 18 0.417 -21.5297720063 -10.5813441839 -3.7616082456 # SOLV-1503-TIP3-H1-HT + 4940 1503 18 0.417 -22.5422627227 -11.3450112040 -4.6025630050 # SOLV-1503-TIP3-H2-HT + 4941 1504 60 -0.834 -22.9234769217 -7.7310601414 3.3303177969 # SOLV-1504-TIP3-OH2-OT + 4942 1504 18 0.417 -23.3765660003 -8.3798961078 3.8920989829 # SOLV-1504-TIP3-H1-HT + 4943 1504 18 0.417 -22.5840313097 -7.1210665102 4.0039494004 # SOLV-1504-TIP3-H2-HT + 4944 1505 60 -0.834 -5.6218796606 -6.9581712857 6.3987835662 # SOLV-1505-TIP3-OH2-OT + 4945 1505 18 0.417 -5.5252299365 -6.9866585963 7.3707019461 # SOLV-1505-TIP3-H1-HT + 4946 1505 18 0.417 -4.7225765148 -6.7842228572 6.1023323162 # SOLV-1505-TIP3-H2-HT + 4947 1506 60 -0.834 -5.9637487801 -7.1328088516 9.2005109887 # SOLV-1506-TIP3-OH2-OT + 4948 1506 18 0.417 -6.5576852728 -7.8759173488 8.9626782070 # SOLV-1506-TIP3-H1-HT + 4949 1506 18 0.417 -5.3866610525 -7.5848021652 9.8360244516 # SOLV-1506-TIP3-H2-HT + 4950 1507 60 -0.834 -7.5250555835 -11.3705922523 13.9916468504 # SOLV-1507-TIP3-OH2-OT + 4951 1507 18 0.417 -8.3683855700 -11.2677071275 14.4755475724 # SOLV-1507-TIP3-H1-HT + 4952 1507 18 0.417 -7.0113836086 -10.6168864622 14.3491698808 # SOLV-1507-TIP3-H2-HT + 4953 1508 60 -0.834 -6.2297395166 -13.0363499613 -0.6281958691 # SOLV-1508-TIP3-OH2-OT + 4954 1508 18 0.417 -5.3587964076 -12.6273336924 -0.6714866996 # SOLV-1508-TIP3-H1-HT + 4955 1508 18 0.417 -6.0977283788 -13.7034077013 0.0877949697 # SOLV-1508-TIP3-H2-HT + 4956 1509 60 -0.834 -5.7312404892 -14.9197633678 1.2631185451 # SOLV-1509-TIP3-OH2-OT + 4957 1509 18 0.417 -6.5633587808 -15.3617876868 1.5422773828 # SOLV-1509-TIP3-H1-HT + 4958 1509 18 0.417 -5.2013951248 -14.9282084262 2.0890163912 # SOLV-1509-TIP3-H2-HT + 4959 1510 60 -0.834 -5.7734522909 -12.1178461225 6.4200670126 # SOLV-1510-TIP3-OH2-OT + 4960 1510 18 0.417 -5.1947041751 -12.7865541851 5.9966932681 # SOLV-1510-TIP3-H1-HT + 4961 1510 18 0.417 -5.4184486230 -11.2842061922 6.0360393592 # SOLV-1510-TIP3-H2-HT + 4962 1511 60 -0.834 -7.6094223433 -9.2800051163 8.5077165914 # SOLV-1511-TIP3-OH2-OT + 4963 1511 18 0.417 -8.3711668124 -8.8364568540 8.9297137915 # SOLV-1511-TIP3-H1-HT + 4964 1511 18 0.417 -7.9590496472 -9.5161903052 7.6236302450 # SOLV-1511-TIP3-H2-HT + 4965 1512 60 -0.834 -5.4712368765 -14.9809273436 -2.4730600518 # SOLV-1512-TIP3-OH2-OT + 4966 1512 18 0.417 -5.9624301971 -14.7144291163 -3.2830481943 # SOLV-1512-TIP3-H1-HT + 4967 1512 18 0.417 -5.8515941423 -14.3497755502 -1.8357076356 # SOLV-1512-TIP3-H2-HT + 4968 1513 60 -0.834 -7.1664146083 -17.8708591731 -4.0127464797 # SOLV-1513-TIP3-OH2-OT + 4969 1513 18 0.417 -7.2241372578 -17.3979989453 -4.8505317561 # SOLV-1513-TIP3-H1-HT + 4970 1513 18 0.417 -7.4519859939 -18.7661495789 -4.3021552797 # SOLV-1513-TIP3-H2-HT + 4971 1514 60 -0.834 -8.1274395616 -16.2004462525 1.7578765986 # SOLV-1514-TIP3-OH2-OT + 4972 1514 18 0.417 -8.1586260843 -17.1245544802 1.4479231044 # SOLV-1514-TIP3-H1-HT + 4973 1514 18 0.417 -8.5313877244 -16.2671891909 2.6513136739 # SOLV-1514-TIP3-H2-HT + 4974 1515 60 -0.834 -23.2268042634 -14.1329108218 5.8379668673 # SOLV-1515-TIP3-OH2-OT + 4975 1515 18 0.417 -23.0723782749 -14.3914552276 4.9023685862 # SOLV-1515-TIP3-H1-HT + 4976 1515 18 0.417 -22.3670397715 -14.3976912805 6.2270051827 # SOLV-1515-TIP3-H2-HT + 4977 1516 60 -0.834 -7.0515469265 -14.4674694228 11.6429686937 # SOLV-1516-TIP3-OH2-OT + 4978 1516 18 0.417 -6.4102385294 -15.1886103047 11.4919156676 # SOLV-1516-TIP3-H1-HT + 4979 1516 18 0.417 -6.6247051852 -13.7119723030 11.2112802936 # SOLV-1516-TIP3-H2-HT + 4980 1517 60 -0.834 -5.4358668401 -16.7877596881 11.5281901161 # SOLV-1517-TIP3-OH2-OT + 4981 1517 18 0.417 -6.3640821171 -17.1061264693 11.5815718334 # SOLV-1517-TIP3-H1-HT + 4982 1517 18 0.417 -4.9717919542 -17.6305469718 11.7260464120 # SOLV-1517-TIP3-H2-HT + 4983 1518 60 -0.834 -7.9655268135 -20.3202684686 -4.8977941246 # SOLV-1518-TIP3-OH2-OT + 4984 1518 18 0.417 -7.3917470455 -20.8748005163 -4.3322825924 # SOLV-1518-TIP3-H1-HT + 4985 1518 18 0.417 -8.7521624608 -20.8748802958 -5.0317652871 # SOLV-1518-TIP3-H2-HT + 4986 1519 60 -0.834 -8.1643823791 -18.5592528492 0.0380097844 # SOLV-1519-TIP3-OH2-OT + 4987 1519 18 0.417 -7.8343728620 -19.4878753244 0.0764701863 # SOLV-1519-TIP3-H1-HT + 4988 1519 18 0.417 -7.4320863433 -18.1485672538 -0.4632602618 # SOLV-1519-TIP3-H2-HT + 4989 1520 60 -0.834 -7.8656580091 -18.4025659542 5.5654893889 # SOLV-1520-TIP3-OH2-OT + 4990 1520 18 0.417 -6.9042102666 -18.2655728687 5.4140107760 # SOLV-1520-TIP3-H1-HT + 4991 1520 18 0.417 -7.9077295029 -18.2091643948 6.5198340045 # SOLV-1520-TIP3-H2-HT + 4992 1521 60 -0.834 -7.5660913005 -17.4293686202 8.2196069225 # SOLV-1521-TIP3-OH2-OT + 4993 1521 18 0.417 -8.3897741475 -17.1122665679 8.6315371156 # SOLV-1521-TIP3-H1-HT + 4994 1521 18 0.417 -7.0619071310 -16.5975458620 8.0974025793 # SOLV-1521-TIP3-H2-HT + 4995 1522 60 -0.834 -23.0402887358 -18.8939780426 11.3364696652 # SOLV-1522-TIP3-OH2-OT + 4996 1522 18 0.417 -22.3513584115 -19.3074678571 11.8899795331 # SOLV-1522-TIP3-H1-HT + 4997 1522 18 0.417 -23.8439177926 -19.0155018290 11.8829829345 # SOLV-1522-TIP3-H2-HT + 4998 1523 60 -0.834 -4.8556892339 -23.1057308811 13.6952608810 # SOLV-1523-TIP3-OH2-OT + 4999 1523 18 0.417 -5.0880812584 -24.0046860058 13.4399907917 # SOLV-1523-TIP3-H1-HT + 5000 1523 18 0.417 -5.2313986375 -22.5837085899 12.9527419198 # SOLV-1523-TIP3-H2-HT + 5001 1524 60 -0.834 -7.4660404372 -21.2433290839 0.1291979116 # SOLV-1524-TIP3-OH2-OT + 5002 1524 18 0.417 -7.4298163596 -21.7274115980 0.9802400984 # SOLV-1524-TIP3-H1-HT + 5003 1524 18 0.417 -8.1471620859 -21.7689624908 -0.3419268616 # SOLV-1524-TIP3-H2-HT + 5004 1525 60 -0.834 -22.1557940052 -20.6872123508 4.6572915243 # SOLV-1525-TIP3-OH2-OT + 5005 1525 18 0.417 -21.6949512949 -21.5334900049 4.8089711740 # SOLV-1525-TIP3-H1-HT + 5006 1525 18 0.417 -21.5518195402 -20.0584775710 5.0817293420 # SOLV-1525-TIP3-H2-HT + 5007 1526 60 -0.834 -22.9936243018 -17.4673553119 6.4863376910 # SOLV-1526-TIP3-OH2-OT + 5008 1526 18 0.417 -22.6168603612 -17.5357967360 5.5906336999 # SOLV-1526-TIP3-H1-HT + 5009 1526 18 0.417 -23.2245461399 -16.5348793004 6.5388651580 # SOLV-1526-TIP3-H2-HT + 5010 1527 60 -0.834 -5.9466885160 -21.5344382483 11.7482718905 # SOLV-1527-TIP3-OH2-OT + 5011 1527 18 0.417 -6.7620748895 -21.0023508742 11.7981629592 # SOLV-1527-TIP3-H1-HT + 5012 1527 18 0.417 -6.1257336540 -22.0468610296 10.9375297075 # SOLV-1527-TIP3-H2-HT + 5013 1528 60 -0.834 -6.0158869422 -21.5355657841 -3.2674362780 # SOLV-1528-TIP3-OH2-OT + 5014 1528 18 0.417 -5.4304068995 -22.0758835229 -3.8463727243 # SOLV-1528-TIP3-H1-HT + 5015 1528 18 0.417 -5.3668199735 -20.9241977940 -2.8646312673 # SOLV-1528-TIP3-H2-HT + 5016 1529 60 -0.834 -23.0969623705 -21.7568971681 -0.2499980637 # SOLV-1529-TIP3-OH2-OT + 5017 1529 18 0.417 -24.0261361286 -21.7741465900 -0.5396702935 # SOLV-1529-TIP3-H1-HT + 5018 1529 18 0.417 -22.8089349270 -20.8748034817 -0.5839167442 # SOLV-1529-TIP3-H2-HT + 5019 1530 60 -0.834 -23.6589553958 -22.2969416480 8.6003439009 # SOLV-1530-TIP3-OH2-OT + 5020 1530 18 0.417 -24.5221314078 -22.7252317896 8.6462121452 # SOLV-1530-TIP3-H1-HT + 5021 1530 18 0.417 -23.6325609393 -21.9921157444 7.6866541715 # SOLV-1530-TIP3-H2-HT + 5022 1531 60 -0.834 -21.2682793886 -9.3097956510 12.1345488907 # SOLV-1531-TIP3-OH2-OT + 5023 1531 18 0.417 -21.7207155167 -9.9333559586 11.5479017144 # SOLV-1531-TIP3-H1-HT + 5024 1531 18 0.417 -21.6303305338 -9.5458832244 13.0104071044 # SOLV-1531-TIP3-H2-HT + 5025 1532 60 -0.834 -18.2617702306 -8.3645895546 8.6308242059 # SOLV-1532-TIP3-OH2-OT + 5026 1532 18 0.417 -18.5713369843 -7.4769077374 8.3565543190 # SOLV-1532-TIP3-H1-HT + 5027 1532 18 0.417 -17.3172206491 -8.2798638378 8.3928629585 # SOLV-1532-TIP3-H2-HT + 5028 1533 60 -0.834 -14.2797748188 -7.1771191254 11.3965251241 # SOLV-1533-TIP3-OH2-OT + 5029 1533 18 0.417 -14.1394941622 -7.4999477138 12.3142253243 # SOLV-1533-TIP3-H1-HT + 5030 1533 18 0.417 -13.4376580059 -6.7005772795 11.2406541564 # SOLV-1533-TIP3-H2-HT + 5031 1534 60 -0.834 -11.9624137426 -5.7493156602 10.9820058019 # SOLV-1534-TIP3-OH2-OT + 5032 1534 18 0.417 -11.2647366688 -6.3262085498 10.6402215493 # SOLV-1534-TIP3-H1-HT + 5033 1534 18 0.417 -11.5421607203 -5.4289374638 11.8107262925 # SOLV-1534-TIP3-H2-HT + 5034 1535 60 -0.834 -6.7104517269 -23.2609510484 9.5457868401 # SOLV-1535-TIP3-OH2-OT + 5035 1535 18 0.417 -7.3486336522 -22.6983824800 9.0485448172 # SOLV-1535-TIP3-H1-HT + 5036 1535 18 0.417 -6.6312295582 -23.9922324334 8.8902876946 # SOLV-1535-TIP3-H2-HT + 5037 1536 60 -0.834 -21.1890739837 -5.1545838342 8.7169420549 # SOLV-1536-TIP3-OH2-OT + 5038 1536 18 0.417 -22.0563477329 -4.7796848946 8.4599969803 # SOLV-1536-TIP3-H1-HT + 5039 1536 18 0.417 -21.2736393927 -5.1842302351 9.6769170703 # SOLV-1536-TIP3-H2-HT + 5040 1537 60 -0.834 -18.6192066760 -5.7253609347 7.8928581663 # SOLV-1537-TIP3-OH2-OT + 5041 1537 18 0.417 -19.5515357789 -5.5137945503 8.1340680605 # SOLV-1537-TIP3-H1-HT + 5042 1537 18 0.417 -18.5580905024 -5.3033231350 7.0151539441 # SOLV-1537-TIP3-H2-HT + 5043 1538 60 -0.834 -13.8444056126 -5.8944788906 6.8489446416 # SOLV-1538-TIP3-OH2-OT + 5044 1538 18 0.417 -14.5266574942 -5.5225755565 6.2528711706 # SOLV-1538-TIP3-H1-HT + 5045 1538 18 0.417 -13.7453693633 -5.1697040322 7.5009654878 # SOLV-1538-TIP3-H2-HT + 5046 1539 60 -0.834 -11.6556990399 -7.2124994525 7.9221436647 # SOLV-1539-TIP3-OH2-OT + 5047 1539 18 0.417 -12.4343743428 -6.7378138574 7.5738797309 # SOLV-1539-TIP3-H1-HT + 5048 1539 18 0.417 -10.9480440648 -6.5482746774 7.8007440122 # SOLV-1539-TIP3-H2-HT + 5049 1540 60 -0.834 -9.3802317894 -5.6899024530 7.8895727926 # SOLV-1540-TIP3-OH2-OT + 5050 1540 18 0.417 -9.1160005935 -4.7501742767 7.7839013978 # SOLV-1540-TIP3-H1-HT + 5051 1540 18 0.417 -8.9270367407 -6.1054320067 7.1259013005 # SOLV-1540-TIP3-H2-HT + 5052 1541 60 -0.834 -21.4777697600 -6.6417872313 5.5278684172 # SOLV-1541-TIP3-OH2-OT + 5053 1541 18 0.417 -21.6993065189 -7.1731246347 6.3173495742 # SOLV-1541-TIP3-H1-HT + 5054 1541 18 0.417 -20.7152349367 -7.1505387090 5.1782821549 # SOLV-1541-TIP3-H2-HT + 5055 1542 60 -0.834 -19.4289412047 -8.0202593342 4.4125124992 # SOLV-1542-TIP3-OH2-OT + 5056 1542 18 0.417 -19.6064375920 -8.9541435072 4.6793413501 # SOLV-1542-TIP3-H1-HT + 5057 1542 18 0.417 -18.5169171915 -7.9070493002 4.7452360189 # SOLV-1542-TIP3-H2-HT + 5058 1543 60 -0.834 -16.7697695770 -7.7460166548 5.3640729498 # SOLV-1543-TIP3-OH2-OT + 5059 1543 18 0.417 -16.7210930924 -8.6992473240 5.1250188456 # SOLV-1543-TIP3-H1-HT + 5060 1543 18 0.417 -16.4329156850 -7.8061310736 6.2805484389 # SOLV-1543-TIP3-H2-HT + 5061 1544 60 -0.834 -13.4832378404 -21.7510286327 4.4478729781 # SOLV-1544-TIP3-OH2-OT + 5062 1544 18 0.417 -14.2445280230 -22.3597971381 4.5551113080 # SOLV-1544-TIP3-H1-HT + 5063 1544 18 0.417 -12.7910206899 -22.3506821423 4.1301597314 # SOLV-1544-TIP3-H2-HT + 5064 1545 60 -0.834 -8.1997613131 -23.5985737410 4.6753160725 # SOLV-1545-TIP3-OH2-OT + 5065 1545 18 0.417 -7.6319556887 -23.3035830417 3.9355175891 # SOLV-1545-TIP3-H1-HT + 5066 1545 18 0.417 -9.0811333757 -23.3808388471 4.3269475296 # SOLV-1545-TIP3-H2-HT + 5067 1546 60 -0.834 -6.8013586909 -22.7564008431 2.3549123776 # SOLV-1546-TIP3-OH2-OT + 5068 1546 18 0.417 -6.2238080769 -23.3946062714 1.8990089982 # SOLV-1546-TIP3-H1-HT + 5069 1546 18 0.417 -6.1805897281 -22.0127056934 2.5420559926 # SOLV-1546-TIP3-H2-HT + 5070 1547 60 -0.834 -20.9133034122 -22.9754474786 1.9948500847 # SOLV-1547-TIP3-OH2-OT + 5071 1547 18 0.417 -21.6495031157 -23.3934384989 1.5289719850 # SOLV-1547-TIP3-H1-HT + 5072 1547 18 0.417 -20.2576822872 -23.7081501905 2.0718046971 # SOLV-1547-TIP3-H2-HT + 5073 1548 60 -0.834 -21.7814502101 -23.2688903791 -2.1627444991 # SOLV-1548-TIP3-OH2-OT + 5074 1548 18 0.417 -21.4851743108 -22.5193090769 -2.7122706912 # SOLV-1548-TIP3-H1-HT + 5075 1548 18 0.417 -22.2471950106 -22.8001128900 -1.4390418811 # SOLV-1548-TIP3-H2-HT + 5076 1549 60 -0.834 -16.2557874802 -23.0991349504 1.6747727241 # SOLV-1549-TIP3-OH2-OT + 5077 1549 18 0.417 -15.3741549431 -22.7547862702 1.4597554018 # SOLV-1549-TIP3-H1-HT + 5078 1549 18 0.417 -16.1768003988 -23.1890686869 2.6403829284 # SOLV-1549-TIP3-H2-HT + 5079 1550 60 -0.834 -10.9284533947 -23.2488382656 3.8298924227 # SOLV-1550-TIP3-OH2-OT + 5080 1550 18 0.417 -11.1177710539 -23.3935392435 2.8854139811 # SOLV-1550-TIP3-H1-HT + 5081 1550 18 0.417 -11.3809800229 -24.0165322996 4.2210276322 # SOLV-1550-TIP3-H2-HT + 5082 1551 60 -0.834 -9.4920791144 -22.7872658944 -0.8664771737 # SOLV-1551-TIP3-OH2-OT + 5083 1551 18 0.417 -10.3366243090 -22.3302551772 -0.6800085153 # SOLV-1551-TIP3-H1-HT + 5084 1551 18 0.417 -9.6553864325 -23.6601848659 -0.4470420880 # SOLV-1551-TIP3-H2-HT + 5085 1552 60 -0.834 -21.7563914389 -7.1467890339 -1.5754293489 # SOLV-1552-TIP3-OH2-OT + 5086 1552 18 0.417 -22.6488845542 -7.5138196919 -1.7768517266 # SOLV-1552-TIP3-H1-HT + 5087 1552 18 0.417 -21.8801560027 -6.2131594985 -1.8414844678 # SOLV-1552-TIP3-H2-HT + 5088 1553 60 -0.834 -20.1715394701 -21.6129677155 -3.8081783742 # SOLV-1553-TIP3-OH2-OT + 5089 1553 18 0.417 -19.7219993772 -22.3690590187 -4.2230830365 # SOLV-1553-TIP3-H1-HT + 5090 1553 18 0.417 -19.4990542963 -21.3145137555 -3.1554476950 # SOLV-1553-TIP3-H2-HT + 5091 1554 60 -0.834 -15.5666779530 -21.2021468153 -1.1640100819 # SOLV-1554-TIP3-OH2-OT + 5092 1554 18 0.417 -15.5163111506 -21.8816891237 -0.4770993001 # SOLV-1554-TIP3-H1-HT + 5093 1554 18 0.417 -15.2655235469 -20.4106933600 -0.6640832187 # SOLV-1554-TIP3-H2-HT + 5094 1555 60 -0.834 -13.5395482362 -6.1376604454 -3.0393198408 # SOLV-1555-TIP3-OH2-OT + 5095 1555 18 0.417 -12.5606754788 -6.0682046400 -3.0681638599 # SOLV-1555-TIP3-H1-HT + 5096 1555 18 0.417 -13.6728873612 -6.7976210172 -3.7565509718 # SOLV-1555-TIP3-H2-HT + 5097 1556 60 -0.834 -20.8338219835 -22.6286282955 11.4132591378 # SOLV-1556-TIP3-OH2-OT + 5098 1556 18 0.417 -21.6678859892 -23.1079369799 11.5206118821 # SOLV-1556-TIP3-H1-HT + 5099 1556 18 0.417 -20.2631579371 -23.0741850752 12.0766239204 # SOLV-1556-TIP3-H2-HT + 5100 1557 60 -0.834 -19.1315524324 -23.6963208447 13.4060916947 # SOLV-1557-TIP3-OH2-OT + 5101 1557 18 0.417 -18.2236831281 -23.4314854255 13.2200480095 # SOLV-1557-TIP3-H1-HT + 5102 1557 18 0.417 -18.9830754551 -24.5066628283 13.9138383077 # SOLV-1557-TIP3-H2-HT + 5103 1558 60 -0.834 -20.4318811856 -6.5571631753 -4.3592306922 # SOLV-1558-TIP3-OH2-OT + 5104 1558 18 0.417 -20.7759925919 -6.8363551645 -3.4946538268 # SOLV-1558-TIP3-H1-HT + 5105 1558 18 0.417 -19.6618876711 -7.1626215288 -4.4682709437 # SOLV-1558-TIP3-H2-HT + 5106 1559 60 -0.834 -7.7158186577 -7.9885978777 11.9654783869 # SOLV-1559-TIP3-OH2-OT + 5107 1559 18 0.417 -8.3743762437 -7.9959231829 11.2394857329 # SOLV-1559-TIP3-H1-HT + 5108 1559 18 0.417 -7.7964964085 -7.0618933800 12.2672539723 # SOLV-1559-TIP3-H2-HT + 5109 1560 60 -0.834 6.9579562900 -13.8994686184 1.7279049741 # SOLV-1560-TIP3-OH2-OT + 5110 1560 18 0.417 6.4672395664 -13.1361936784 2.0518323429 # SOLV-1560-TIP3-H1-HT + 5111 1560 18 0.417 6.3447170033 -14.2666402925 1.0592084440 # SOLV-1560-TIP3-H2-HT + 5112 1561 60 -0.834 5.6382863420 -14.7169652490 5.6286301961 # SOLV-1561-TIP3-OH2-OT + 5113 1561 18 0.417 5.9039629405 -15.0973584938 6.4913738384 # SOLV-1561-TIP3-H1-HT + 5114 1561 18 0.417 5.2547833268 -15.5031452981 5.1999963416 # SOLV-1561-TIP3-H2-HT + 5115 1562 60 -0.834 -1.9941020578 -15.2134674833 6.8964857355 # SOLV-1562-TIP3-OH2-OT + 5116 1562 18 0.417 -1.9921901210 -16.0104123754 7.4612417405 # SOLV-1562-TIP3-H1-HT + 5117 1562 18 0.417 -1.0435231884 -15.0220381034 6.8376962202 # SOLV-1562-TIP3-H2-HT + 5118 1563 60 -0.834 9.4431422061 -11.6850809158 3.8507694479 # SOLV-1563-TIP3-OH2-OT + 5119 1563 18 0.417 9.2013672071 -12.4847050515 4.3532805868 # SOLV-1563-TIP3-H1-HT + 5120 1563 18 0.417 9.7449005748 -11.0885346738 4.5539392415 # SOLV-1563-TIP3-H2-HT + 5121 1564 60 -0.834 -0.7453365715 -10.8343040305 5.4301354106 # SOLV-1564-TIP3-OH2-OT + 5122 1564 18 0.417 -1.0084341730 -11.6352811984 4.9307949109 # SOLV-1564-TIP3-H1-HT + 5123 1564 18 0.417 -0.5123194090 -11.2003222107 6.2792800198 # SOLV-1564-TIP3-H2-HT + 5124 1565 60 -0.834 -4.2282638203 -17.3409632918 0.5704681692 # SOLV-1565-TIP3-OH2-OT + 5125 1565 18 0.417 -4.6209355903 -16.4944303688 0.8346861355 # SOLV-1565-TIP3-H1-HT + 5126 1565 18 0.417 -4.7860368878 -17.5628686748 -0.1956012806 # SOLV-1565-TIP3-H2-HT + 5127 1566 60 -0.834 -3.8310764155 -15.0950917803 3.2499113766 # SOLV-1566-TIP3-OH2-OT + 5128 1566 18 0.417 -3.5117421894 -15.9901529016 3.5097172083 # SOLV-1566-TIP3-H1-HT + 5129 1566 18 0.417 -3.0136178069 -14.6749900852 2.9567823067 # SOLV-1566-TIP3-H2-HT + 5130 1567 60 -0.834 5.8942210929 -7.4790794655 4.0669632392 # SOLV-1567-TIP3-OH2-OT + 5131 1567 18 0.417 6.5684628839 -7.7818779294 3.4123227077 # SOLV-1567-TIP3-H1-HT + 5132 1567 18 0.417 6.4330302242 -7.4949595963 4.8710229639 # SOLV-1567-TIP3-H2-HT + 5133 1568 60 -0.834 4.2453927356 -12.1778239909 6.0082429272 # SOLV-1568-TIP3-OH2-OT + 5134 1568 18 0.417 4.5600496899 -12.9953837887 5.5760247719 # SOLV-1568-TIP3-H1-HT + 5135 1568 18 0.417 5.0298973124 -12.0085507736 6.5689474868 # SOLV-1568-TIP3-H2-HT + 5136 1569 60 -0.834 13.0146144917 -20.8091447483 6.6742489830 # SOLV-1569-TIP3-OH2-OT + 5137 1569 18 0.417 13.1999813304 -20.0897683463 7.3110865832 # SOLV-1569-TIP3-H1-HT + 5138 1569 18 0.417 13.4616845242 -20.4841400471 5.8739575134 # SOLV-1569-TIP3-H2-HT + 5139 1570 60 -0.834 7.3300662406 -17.9774505878 5.9487361039 # SOLV-1570-TIP3-OH2-OT + 5140 1570 18 0.417 7.6075819864 -18.9084345067 6.0714962935 # SOLV-1570-TIP3-H1-HT + 5141 1570 18 0.417 7.1649904661 -17.9646505322 4.9855955823 # SOLV-1570-TIP3-H2-HT + 5142 1571 60 -0.834 0.7983967397 -19.8500230344 3.3405275416 # SOLV-1571-TIP3-OH2-OT + 5143 1571 18 0.417 0.8830535959 -19.0014625340 2.8606076046 # SOLV-1571-TIP3-H1-HT + 5144 1571 18 0.417 0.3619902656 -20.3855365881 2.6453496487 # SOLV-1571-TIP3-H2-HT + 5145 1572 60 -0.834 8.5203752059 -19.6020211410 1.5621865298 # SOLV-1572-TIP3-OH2-OT + 5146 1572 18 0.417 9.0106675429 -19.9350161441 2.3528161144 # SOLV-1572-TIP3-H1-HT + 5147 1572 18 0.417 9.2453616752 -19.1907123240 1.0566708243 # SOLV-1572-TIP3-H2-HT + 5148 1573 60 -0.834 -2.8788148543 -17.5422088679 4.0460160647 # SOLV-1573-TIP3-OH2-OT + 5149 1573 18 0.417 -2.2058365903 -17.9956863074 4.5879613126 # SOLV-1573-TIP3-H1-HT + 5150 1573 18 0.417 -2.6373915119 -17.8941766248 3.1599473067 # SOLV-1573-TIP3-H2-HT + 5151 1574 60 -0.834 2.0223261640 -16.0684809660 3.7205118028 # SOLV-1574-TIP3-OH2-OT + 5152 1574 18 0.417 2.8855404879 -16.4708761067 3.9676275151 # SOLV-1574-TIP3-H1-HT + 5153 1574 18 0.417 1.6748068753 -16.7242689918 3.0772034179 # SOLV-1574-TIP3-H2-HT + 5154 1575 60 -0.834 13.3717800861 -19.2224309047 8.9284097234 # SOLV-1575-TIP3-OH2-OT + 5155 1575 18 0.417 12.5741138800 -18.6666220946 8.7959612432 # SOLV-1575-TIP3-H1-HT + 5156 1575 18 0.417 13.6012417596 -19.0213988142 9.8465912895 # SOLV-1575-TIP3-H2-HT + 5157 1576 60 -0.834 -0.6216989372 -20.9166902820 7.4872919249 # SOLV-1576-TIP3-OH2-OT + 5158 1576 18 0.417 -0.8844855474 -20.3339298336 6.7485298266 # SOLV-1576-TIP3-H1-HT + 5159 1576 18 0.417 -1.4647733751 -21.0633933029 7.9378839515 # SOLV-1576-TIP3-H2-HT + 5160 1577 60 -0.834 6.1918564076 -10.8972611954 1.0008597258 # SOLV-1577-TIP3-OH2-OT + 5161 1577 18 0.417 6.0934435145 -11.1415456210 0.0818670122 # SOLV-1577-TIP3-H1-HT + 5162 1577 18 0.417 7.2036824089 -10.9519636816 1.1297818137 # SOLV-1577-TIP3-H2-HT + 5163 1578 60 -0.834 2.1595512225 -13.2908414116 7.3760340025 # SOLV-1578-TIP3-OH2-OT + 5164 1578 18 0.417 1.6400174268 -12.5393992235 7.7272789486 # SOLV-1578-TIP3-H1-HT + 5165 1578 18 0.417 2.9003831662 -12.8267887419 6.9254557469 # SOLV-1578-TIP3-H2-HT + 5166 1579 60 -0.834 9.7440888886 -20.1762133444 3.9050914754 # SOLV-1579-TIP3-OH2-OT + 5167 1579 18 0.417 9.3845829151 -20.8081991305 4.5416510329 # SOLV-1579-TIP3-H1-HT + 5168 1579 18 0.417 10.2782736920 -19.5966486599 4.4887577904 # SOLV-1579-TIP3-H2-HT + 5169 1580 60 -0.834 -0.9806484333 -19.1867006353 5.3101309376 # SOLV-1580-TIP3-OH2-OT + 5170 1580 18 0.417 -0.3713098969 -18.6013954211 5.8131834709 # SOLV-1580-TIP3-H1-HT + 5171 1580 18 0.417 -0.3525358305 -19.5207842057 4.6260281000 # SOLV-1580-TIP3-H2-HT + 5172 1581 60 -0.834 0.4616771504 -11.2612162132 8.3376364018 # SOLV-1581-TIP3-OH2-OT + 5173 1581 18 0.417 0.4504952217 -10.2812880946 8.3294087798 # SOLV-1581-TIP3-H1-HT + 5174 1581 18 0.417 -0.4303240426 -11.4324795625 8.7122556914 # SOLV-1581-TIP3-H2-HT + 5175 1582 60 -0.834 9.8045087702 -9.6759318567 6.0420070198 # SOLV-1582-TIP3-OH2-OT + 5176 1582 18 0.417 8.8280377866 -9.6419449128 6.0645787813 # SOLV-1582-TIP3-H1-HT + 5177 1582 18 0.417 10.0396365540 -8.7522793600 5.8193714018 # SOLV-1582-TIP3-H2-HT + 5178 1583 60 -0.834 10.7050140070 -21.5588980187 7.9963012091 # SOLV-1583-TIP3-OH2-OT + 5179 1583 18 0.417 9.9077160822 -21.5679096090 7.4467109886 # SOLV-1583-TIP3-H1-HT + 5180 1583 18 0.417 11.4004298857 -21.3323935524 7.3367766478 # SOLV-1583-TIP3-H2-HT + 5181 1584 60 -0.834 3.0456609792 -23.3298565348 4.4101732641 # SOLV-1584-TIP3-OH2-OT + 5182 1584 18 0.417 3.0230846114 -24.2974548546 4.4443367959 # SOLV-1584-TIP3-H1-HT + 5183 1584 18 0.417 2.2491549293 -23.0791957049 4.9225420394 # SOLV-1584-TIP3-H2-HT + 5184 1585 60 -0.834 7.7920325693 -8.1517211379 2.1970519080 # SOLV-1585-TIP3-OH2-OT + 5185 1585 18 0.417 8.1919660648 -9.0222286817 1.9798556907 # SOLV-1585-TIP3-H1-HT + 5186 1585 18 0.417 8.5733301643 -7.5658065190 2.0517036016 # SOLV-1585-TIP3-H2-HT + 5187 1586 60 -0.834 8.8832018517 -10.5929057114 1.4006813659 # SOLV-1586-TIP3-OH2-OT + 5188 1586 18 0.417 9.3594183320 -11.1118591172 0.7161573834 # SOLV-1586-TIP3-H1-HT + 5189 1586 18 0.417 9.1641983639 -11.0471072554 2.2287084839 # SOLV-1586-TIP3-H2-HT + 5190 1587 60 -0.834 11.1763312467 -11.8641504540 9.5948876562 # SOLV-1587-TIP3-OH2-OT + 5191 1587 18 0.417 11.0754727809 -12.4382280032 8.8057788614 # SOLV-1587-TIP3-H1-HT + 5192 1587 18 0.417 11.2303197415 -10.9809104253 9.1797823647 # SOLV-1587-TIP3-H2-HT + 5193 1588 60 -0.834 5.5408368752 -14.8504704884 -0.4260338999 # SOLV-1588-TIP3-OH2-OT + 5194 1588 18 0.417 4.8184434357 -14.2772317913 -0.7627238143 # SOLV-1588-TIP3-H1-HT + 5195 1588 18 0.417 6.1578601986 -14.8577271185 -1.1812610717 # SOLV-1588-TIP3-H2-HT + 5196 1589 60 -0.834 5.7165665034 -16.1185586329 -3.8279078207 # SOLV-1589-TIP3-OH2-OT + 5197 1589 18 0.417 6.3443584361 -15.9030971280 -3.1120922678 # SOLV-1589-TIP3-H1-HT + 5198 1589 18 0.417 6.2583178194 -16.7444270891 -4.3501261801 # SOLV-1589-TIP3-H2-HT + 5199 1590 60 -0.834 12.8515181829 -15.3346916146 7.7743158835 # SOLV-1590-TIP3-OH2-OT + 5200 1590 18 0.417 12.1473501426 -14.6613227781 7.6740628490 # SOLV-1590-TIP3-H1-HT + 5201 1590 18 0.417 13.4923585525 -15.0281570796 7.0959168810 # SOLV-1590-TIP3-H2-HT + 5202 1591 60 -0.834 9.0934147708 -14.5862744361 0.1948904155 # SOLV-1591-TIP3-OH2-OT + 5203 1591 18 0.417 8.4238393611 -14.3703665685 0.8862937407 # SOLV-1591-TIP3-H1-HT + 5204 1591 18 0.417 9.7240798659 -15.1266773446 0.7185834017 # SOLV-1591-TIP3-H2-HT + 5205 1592 60 -0.834 8.8044789127 -16.4079624032 9.5638822517 # SOLV-1592-TIP3-OH2-OT + 5206 1592 18 0.417 8.9108557696 -15.5719389099 10.0416675745 # SOLV-1592-TIP3-H1-HT + 5207 1592 18 0.417 8.0714112634 -16.1765809072 8.9616379593 # SOLV-1592-TIP3-H2-HT + 5208 1593 60 -0.834 0.7773427606 -14.0484328240 2.3691658068 # SOLV-1593-TIP3-OH2-OT + 5209 1593 18 0.417 0.4895276250 -14.4998190231 1.5634757329 # SOLV-1593-TIP3-H1-HT + 5210 1593 18 0.417 1.2832562290 -14.7575572132 2.8252125539 # SOLV-1593-TIP3-H2-HT + 5211 1594 60 -0.834 0.7030226901 -15.1100446004 5.9513369265 # SOLV-1594-TIP3-OH2-OT + 5212 1594 18 0.417 1.2557561946 -15.3715084984 5.1785837437 # SOLV-1594-TIP3-H1-HT + 5213 1594 18 0.417 1.3064412428 -14.4868777269 6.4184379175 # SOLV-1594-TIP3-H2-HT + 5214 1595 60 -0.834 7.0368887233 -9.5874605899 6.5404798558 # SOLV-1595-TIP3-OH2-OT + 5215 1595 18 0.417 7.1639212567 -9.0674037033 7.3566090711 # SOLV-1595-TIP3-H1-HT + 5216 1595 18 0.417 6.8876955481 -10.4901259573 6.8986321922 # SOLV-1595-TIP3-H2-HT + 5217 1596 60 -0.834 2.0550698710 -10.7008252477 10.6169903849 # SOLV-1596-TIP3-OH2-OT + 5218 1596 18 0.417 1.3708189651 -10.1803136251 11.0870981398 # SOLV-1596-TIP3-H1-HT + 5219 1596 18 0.417 1.5384088162 -11.0820330489 9.8823514913 # SOLV-1596-TIP3-H2-HT + 5220 1597 60 -0.834 7.7538281518 -15.3561827162 -2.0729762182 # SOLV-1597-TIP3-OH2-OT + 5221 1597 18 0.417 8.3080609707 -15.0210469494 -1.3317427298 # SOLV-1597-TIP3-H1-HT + 5222 1597 18 0.417 8.2829110135 -15.0468054740 -2.8509999216 # SOLV-1597-TIP3-H2-HT + 5223 1598 60 -0.834 -1.2785582050 -14.8751920890 10.1485845423 # SOLV-1598-TIP3-OH2-OT + 5224 1598 18 0.417 -1.1733455337 -14.0725956106 10.6935590780 # SOLV-1598-TIP3-H1-HT + 5225 1598 18 0.417 -2.2448486220 -14.8505890762 9.9836236919 # SOLV-1598-TIP3-H2-HT + 5226 1599 60 -0.834 -0.0130007167 -9.0339588771 11.4186626944 # SOLV-1599-TIP3-OH2-OT + 5227 1599 18 0.417 -0.2192496068 -8.9106655051 10.4774776880 # SOLV-1599-TIP3-H1-HT + 5228 1599 18 0.417 -0.9192892431 -9.1717818619 11.7858621507 # SOLV-1599-TIP3-H2-HT + 5229 1600 60 -0.834 11.2079078843 -23.6317318349 -2.7817930987 # SOLV-1600-TIP3-OH2-OT + 5230 1600 18 0.417 10.5808551975 -23.2741224812 -2.1171336042 # SOLV-1600-TIP3-H1-HT + 5231 1600 18 0.417 11.7447764032 -22.8332090709 -2.9827079552 # SOLV-1600-TIP3-H2-HT + 5232 1601 60 -0.834 12.8281052811 -9.4594155786 -3.6040296875 # SOLV-1601-TIP3-OH2-OT + 5233 1601 18 0.417 13.0980758775 -8.5160801853 -3.6332319257 # SOLV-1601-TIP3-H1-HT + 5234 1601 18 0.417 13.7044259597 -9.9093248981 -3.5887866167 # SOLV-1601-TIP3-H2-HT + 5235 1602 60 -0.834 -4.3614433714 -12.4598433972 8.8036500430 # SOLV-1602-TIP3-OH2-OT + 5236 1602 18 0.417 -4.8928657668 -12.3558877532 7.9852425478 # SOLV-1602-TIP3-H1-HT + 5237 1602 18 0.417 -4.1959558166 -13.4213825210 8.8238590309 # SOLV-1602-TIP3-H2-HT + 5238 1603 60 -0.834 -4.4686539300 -9.8557849268 5.5213039821 # SOLV-1603-TIP3-OH2-OT + 5239 1603 18 0.417 -3.5263874198 -9.7098752991 5.3609258446 # SOLV-1603-TIP3-H1-HT + 5240 1603 18 0.417 -4.6467859989 -9.1442589323 6.1537677452 # SOLV-1603-TIP3-H2-HT + 5241 1604 60 -0.834 13.7098420615 -8.8520568945 11.4589210371 # SOLV-1604-TIP3-OH2-OT + 5242 1604 18 0.417 13.5938532970 -9.8241502640 11.3684130153 # SOLV-1604-TIP3-H1-HT + 5243 1604 18 0.417 12.8127906540 -8.6095914148 11.7862697879 # SOLV-1604-TIP3-H2-HT + 5244 1605 60 -0.834 4.6198823148 -9.7383072004 10.3326023419 # SOLV-1605-TIP3-OH2-OT + 5245 1605 18 0.417 4.5516611945 -8.8387807645 10.7083129648 # SOLV-1605-TIP3-H1-HT + 5246 1605 18 0.417 3.7102283780 -10.0747772408 10.4849001915 # SOLV-1605-TIP3-H2-HT + 5247 1606 60 -0.834 10.8251062329 -17.7546597091 11.8098167603 # SOLV-1606-TIP3-OH2-OT + 5248 1606 18 0.417 10.0310157453 -17.3636740570 11.4188639674 # SOLV-1606-TIP3-H1-HT + 5249 1606 18 0.417 10.8117783839 -18.6561861911 11.4291937040 # SOLV-1606-TIP3-H2-HT + 5250 1607 60 -0.834 -2.0196145450 -11.1551420506 9.4892803672 # SOLV-1607-TIP3-OH2-OT + 5251 1607 18 0.417 -1.8500589451 -11.5433236779 10.3722428568 # SOLV-1607-TIP3-H1-HT + 5252 1607 18 0.417 -2.8662237035 -11.5881998913 9.2494328374 # SOLV-1607-TIP3-H2-HT + 5253 1608 60 -0.834 0.6155313855 -22.7921831673 5.8429582179 # SOLV-1608-TIP3-OH2-OT + 5254 1608 18 0.417 -0.1753391830 -22.7237538788 5.2657354713 # SOLV-1608-TIP3-H1-HT + 5255 1608 18 0.417 0.3499802795 -22.1557054312 6.5370488027 # SOLV-1608-TIP3-H2-HT + 5256 1609 60 -0.834 5.2592486598 -22.8415826012 9.4744974057 # SOLV-1609-TIP3-OH2-OT + 5257 1609 18 0.417 5.5178382093 -23.7410455782 9.6880296908 # SOLV-1609-TIP3-H1-HT + 5258 1609 18 0.417 4.3137568428 -22.9507336833 9.2497132933 # SOLV-1609-TIP3-H2-HT + 5259 1610 60 -0.834 8.3538133304 -19.1626351441 9.9049699332 # SOLV-1610-TIP3-OH2-OT + 5260 1610 18 0.417 7.7690964527 -19.2508898010 10.6936778329 # SOLV-1610-TIP3-H1-HT + 5261 1610 18 0.417 8.3723547874 -18.1960025699 9.7555102971 # SOLV-1610-TIP3-H2-HT + 5262 1611 60 -0.834 9.2674157860 -14.7049670840 -4.2088403820 # SOLV-1611-TIP3-OH2-OT + 5263 1611 18 0.417 9.1160496631 -14.5760882376 -5.1642644949 # SOLV-1611-TIP3-H1-HT + 5264 1611 18 0.417 10.2227479852 -14.5056602801 -4.1433879656 # SOLV-1611-TIP3-H2-HT + 5265 1612 60 -0.834 4.9098327601 -20.6249775517 -3.3827485488 # SOLV-1612-TIP3-OH2-OT + 5266 1612 18 0.417 4.3133546380 -20.7892126501 -2.6271239376 # SOLV-1612-TIP3-H1-HT + 5267 1612 18 0.417 4.5118067543 -21.2254647861 -4.0490150321 # SOLV-1612-TIP3-H2-HT + 5268 1613 60 -0.834 0.6093745171 -17.6974513743 6.9745963574 # SOLV-1613-TIP3-OH2-OT + 5269 1613 18 0.417 -0.0826930124 -17.6549337516 7.6646312085 # SOLV-1613-TIP3-H1-HT + 5270 1613 18 0.417 0.6599569845 -16.7637596026 6.6845863748 # SOLV-1613-TIP3-H2-HT + 5271 1614 60 -0.834 0.6619461228 -17.5761383550 1.8306204079 # SOLV-1614-TIP3-OH2-OT + 5272 1614 18 0.417 -0.3006158623 -17.7447507807 1.7383952857 # SOLV-1614-TIP3-H1-HT + 5273 1614 18 0.417 0.9593572917 -17.8562656893 0.9319521659 # SOLV-1614-TIP3-H2-HT + 5274 1615 60 -0.834 6.1580485234 -17.3082383941 0.7034689525 # SOLV-1615-TIP3-OH2-OT + 5275 1615 18 0.417 5.9167449547 -16.4414921070 0.3116622970 # SOLV-1615-TIP3-H1-HT + 5276 1615 18 0.417 6.8638045781 -17.6093897809 0.0937306403 # SOLV-1615-TIP3-H2-HT + 5277 1616 60 -0.834 5.4338855995 -16.8103697165 11.7508588585 # SOLV-1616-TIP3-OH2-OT + 5278 1616 18 0.417 5.2713851722 -17.5986931134 12.2986586742 # SOLV-1616-TIP3-H1-HT + 5279 1616 18 0.417 6.0938661676 -16.3155513595 12.2844121030 # SOLV-1616-TIP3-H2-HT + 5280 1617 60 -0.834 7.0633913137 -17.8873852964 3.2390048878 # SOLV-1617-TIP3-OH2-OT + 5281 1617 18 0.417 6.6507339691 -17.4396339746 2.4697973676 # SOLV-1617-TIP3-H1-HT + 5282 1617 18 0.417 7.5071144887 -18.6123401001 2.7519429548 # SOLV-1617-TIP3-H2-HT + 5283 1618 60 -0.834 -1.6882332786 -17.4319380494 8.5570264665 # SOLV-1618-TIP3-OH2-OT + 5284 1618 18 0.417 -1.5346935279 -16.8615623088 9.3288781544 # SOLV-1618-TIP3-H1-HT + 5285 1618 18 0.417 -2.1372172732 -18.2025707169 8.9457976740 # SOLV-1618-TIP3-H2-HT + 5286 1619 60 -0.834 1.6295454113 -20.2504640366 -4.7246462689 # SOLV-1619-TIP3-OH2-OT + 5287 1619 18 0.417 1.2837794542 -20.3547282617 -3.8147373682 # SOLV-1619-TIP3-H1-HT + 5288 1619 18 0.417 1.0668637175 -19.5158305034 -5.0371627463 # SOLV-1619-TIP3-H2-HT + 5289 1620 60 -0.834 -5.0309140018 -20.7247915588 2.6378603936 # SOLV-1620-TIP3-OH2-OT + 5290 1620 18 0.417 -4.4327613315 -20.5698672049 3.3941641237 # SOLV-1620-TIP3-H1-HT + 5291 1620 18 0.417 -4.4278280336 -20.7775399673 1.8836541659 # SOLV-1620-TIP3-H2-HT + 5292 1621 60 -0.834 -4.2327475472 -19.7356769452 -2.1072026997 # SOLV-1621-TIP3-OH2-OT + 5293 1621 18 0.417 -3.5765545225 -19.3103846577 -2.7075030547 # SOLV-1621-TIP3-H1-HT + 5294 1621 18 0.417 -4.7773859115 -18.9530242500 -1.9059340255 # SOLV-1621-TIP3-H2-HT + 5295 1622 60 -0.834 6.3507185480 -16.2555584101 7.7745594241 # SOLV-1622-TIP3-OH2-OT + 5296 1622 18 0.417 6.7458155030 -16.8675610287 7.1079856543 # SOLV-1622-TIP3-H1-HT + 5297 1622 18 0.417 5.7553576670 -16.8739831106 8.2434166648 # SOLV-1622-TIP3-H2-HT + 5298 1623 60 -0.834 3.6678272454 -20.0939364677 2.8929988302 # SOLV-1623-TIP3-OH2-OT + 5299 1623 18 0.417 2.7590807189 -20.1797511360 3.2376001051 # SOLV-1623-TIP3-H1-HT + 5300 1623 18 0.417 4.1880259603 -20.5582408182 3.5835697119 # SOLV-1623-TIP3-H2-HT + 5301 1624 60 -0.834 -1.9367105133 -18.4705320231 1.6337431513 # SOLV-1624-TIP3-OH2-OT + 5302 1624 18 0.417 -2.7163786922 -18.2081617753 1.0914702404 # SOLV-1624-TIP3-H1-HT + 5303 1624 18 0.417 -1.6379995186 -19.2972289441 1.2043161196 # SOLV-1624-TIP3-H2-HT + 5304 1625 60 -0.834 1.3565316836 -18.4749429196 -0.6355281871 # SOLV-1625-TIP3-OH2-OT + 5305 1625 18 0.417 2.3290291672 -18.5178919485 -0.6430432970 # SOLV-1625-TIP3-H1-HT + 5306 1625 18 0.417 1.1573241714 -18.0427946845 -1.5016441515 # SOLV-1625-TIP3-H2-HT + 5307 1626 60 -0.834 7.6252611406 -20.7107633510 6.1724307522 # SOLV-1626-TIP3-OH2-OT + 5308 1626 18 0.417 7.0633726393 -20.6839363949 6.9745085012 # SOLV-1626-TIP3-H1-HT + 5309 1626 18 0.417 7.0227336224 -21.1257666451 5.5357758970 # SOLV-1626-TIP3-H2-HT + 5310 1627 60 -0.834 0.8076038323 -17.6078152121 -3.1556615317 # SOLV-1627-TIP3-OH2-OT + 5311 1627 18 0.417 0.2813762390 -17.7288269888 -3.9676406447 # SOLV-1627-TIP3-H1-HT + 5312 1627 18 0.417 1.5721555990 -17.1024729594 -3.5154839671 # SOLV-1627-TIP3-H2-HT + 5313 1628 60 -0.834 11.0537353142 -5.2557540607 12.5721177139 # SOLV-1628-TIP3-OH2-OT + 5314 1628 18 0.417 11.3178120052 -4.8720266830 11.7176570310 # SOLV-1628-TIP3-H1-HT + 5315 1628 18 0.417 11.8245772927 -5.0314959678 13.1306822111 # SOLV-1628-TIP3-H2-HT + 5316 1629 60 -0.834 -1.3023689663 -12.5642979876 11.8630648762 # SOLV-1629-TIP3-OH2-OT + 5317 1629 18 0.417 -0.6418330276 -12.6016740606 12.5803690242 # SOLV-1629-TIP3-H1-HT + 5318 1629 18 0.417 -2.1296741014 -12.5353228182 12.3836351187 # SOLV-1629-TIP3-H2-HT + 5319 1630 60 -0.834 4.3610474309 -17.2158564692 4.6938189622 # SOLV-1630-TIP3-OH2-OT + 5320 1630 18 0.417 5.0561541826 -17.7277998793 4.2513790113 # SOLV-1630-TIP3-H1-HT + 5321 1630 18 0.417 4.0586401020 -17.8407079356 5.3853928557 # SOLV-1630-TIP3-H2-HT + 5322 1631 60 -0.834 -0.5859290608 -20.9450358270 1.1936365691 # SOLV-1631-TIP3-OH2-OT + 5323 1631 18 0.417 -1.1966372423 -21.6742877662 1.4276718876 # SOLV-1631-TIP3-H1-HT + 5324 1631 18 0.417 0.0333972517 -21.3972251209 0.6020599742 # SOLV-1631-TIP3-H2-HT + 5325 1632 60 -0.834 3.2350752338 -18.6015511644 6.9556382454 # SOLV-1632-TIP3-OH2-OT + 5326 1632 18 0.417 2.3493499998 -18.2048925714 7.0688668091 # SOLV-1632-TIP3-H1-HT + 5327 1632 18 0.417 3.7109625084 -18.3300442119 7.7676688162 # SOLV-1632-TIP3-H2-HT + 5328 1633 60 -0.834 3.6335300872 -12.9201259212 -1.1023880522 # SOLV-1633-TIP3-OH2-OT + 5329 1633 18 0.417 2.8449427896 -13.0661589711 -1.6486688087 # SOLV-1633-TIP3-H1-HT + 5330 1633 18 0.417 3.2324661025 -12.6447112364 -0.2470800132 # SOLV-1633-TIP3-H2-HT + 5331 1634 60 -0.834 10.8800780396 -13.4249067970 7.3220128953 # SOLV-1634-TIP3-OH2-OT + 5332 1634 18 0.417 11.4757849425 -12.8940516724 6.7515134242 # SOLV-1634-TIP3-H1-HT + 5333 1634 18 0.417 10.1104557662 -13.5805767809 6.7337771358 # SOLV-1634-TIP3-H2-HT + 5334 1635 60 -0.834 7.4827212133 -20.0228609886 -2.9640968527 # SOLV-1635-TIP3-OH2-OT + 5335 1635 18 0.417 6.5118761931 -20.1140679071 -3.1273508079 # SOLV-1635-TIP3-H1-HT + 5336 1635 18 0.417 7.5457693212 -19.1728421713 -2.4884148769 # SOLV-1635-TIP3-H2-HT + 5337 1636 60 -0.834 5.0554856170 -12.4969282863 9.8688965104 # SOLV-1636-TIP3-OH2-OT + 5338 1636 18 0.417 5.6374574958 -12.8467486783 10.5528324203 # SOLV-1636-TIP3-H1-HT + 5339 1636 18 0.417 4.9876746414 -11.5514397684 10.0976266638 # SOLV-1636-TIP3-H2-HT + 5340 1637 60 -0.834 8.1105417161 -17.9864773864 -1.1660884397 # SOLV-1637-TIP3-OH2-OT + 5341 1637 18 0.417 9.0340425056 -18.1301856012 -0.8802739422 # SOLV-1637-TIP3-H1-HT + 5342 1637 18 0.417 8.1538837142 -17.1031007275 -1.5805623078 # SOLV-1637-TIP3-H2-HT + 5343 1638 60 -0.834 -1.0374953231 -13.4096707544 4.3651047178 # SOLV-1638-TIP3-OH2-OT + 5344 1638 18 0.417 -0.3987383527 -13.5079165249 3.6305681569 # SOLV-1638-TIP3-H1-HT + 5345 1638 18 0.417 -0.7276727161 -14.1003929441 4.9727439876 # SOLV-1638-TIP3-H2-HT + 5346 1639 60 -0.834 5.1829866702 -10.7080365754 -1.6205263249 # SOLV-1639-TIP3-OH2-OT + 5347 1639 18 0.417 5.2178355195 -10.5407132372 -2.5821334377 # SOLV-1639-TIP3-H1-HT + 5348 1639 18 0.417 4.5698249540 -11.4771098896 -1.5838644793 # SOLV-1639-TIP3-H2-HT + 5349 1640 60 -0.834 -4.0229511599 -15.1552866782 9.7568371105 # SOLV-1640-TIP3-OH2-OT + 5350 1640 18 0.417 -4.3646460395 -15.6641790635 10.5181297111 # SOLV-1640-TIP3-H1-HT + 5351 1640 18 0.417 -4.6826611124 -15.3968731956 9.0763540247 # SOLV-1640-TIP3-H2-HT + 5352 1641 60 -0.834 3.0846106359 -15.2900565776 12.1388833064 # SOLV-1641-TIP3-OH2-OT + 5353 1641 18 0.417 2.5415329159 -15.6066375198 11.3992514008 # SOLV-1641-TIP3-H1-HT + 5354 1641 18 0.417 3.9495621664 -15.6997008643 11.9210868221 # SOLV-1641-TIP3-H2-HT + 5355 1642 60 -0.834 7.3977470477 -9.9081544860 10.0263680465 # SOLV-1642-TIP3-OH2-OT + 5356 1642 18 0.417 6.4317484101 -9.8159525948 9.9248941478 # SOLV-1642-TIP3-H1-HT + 5357 1642 18 0.417 7.4792148070 -9.6806463637 10.9757759945 # SOLV-1642-TIP3-H2-HT + 5358 1643 60 -0.834 12.8711640290 -17.5524886676 -1.6077912595 # SOLV-1643-TIP3-OH2-OT + 5359 1643 18 0.417 12.4155765441 -17.7634688229 -2.4582187521 # SOLV-1643-TIP3-H1-HT + 5360 1643 18 0.417 13.0824577175 -16.6081392046 -1.8040628285 # SOLV-1643-TIP3-H2-HT + 5361 1644 60 -0.834 13.4152014686 -11.6003431190 11.1617267191 # SOLV-1644-TIP3-OH2-OT + 5362 1644 18 0.417 12.4748784718 -11.6740354376 10.8926749790 # SOLV-1644-TIP3-H1-HT + 5363 1644 18 0.417 13.8458844278 -11.8514965549 10.3139574096 # SOLV-1644-TIP3-H2-HT + 5364 1645 60 -0.834 11.4746650254 -9.1069817194 -1.2344646460 # SOLV-1645-TIP3-OH2-OT + 5365 1645 18 0.417 11.1141514695 -9.9896811215 -1.0919263143 # SOLV-1645-TIP3-H1-HT + 5366 1645 18 0.417 11.9169390577 -9.2211325291 -2.0999931449 # SOLV-1645-TIP3-H2-HT + 5367 1646 60 -0.834 8.7682777281 -14.0182166694 5.4956139625 # SOLV-1646-TIP3-OH2-OT + 5368 1646 18 0.417 7.8036273133 -14.1385250848 5.5020535512 # SOLV-1646-TIP3-H1-HT + 5369 1646 18 0.417 9.0549108251 -14.8584917965 5.0793967939 # SOLV-1646-TIP3-H2-HT + 5370 1647 60 -0.834 -2.7988349904 -15.1564069697 -3.4276601473 # SOLV-1647-TIP3-OH2-OT + 5371 1647 18 0.417 -2.1833312725 -14.5704926745 -2.9524153601 # SOLV-1647-TIP3-H1-HT + 5372 1647 18 0.417 -3.6497939794 -14.9877725465 -2.9749483938 # SOLV-1647-TIP3-H2-HT + 5373 1648 60 -0.834 2.3912863776 -12.1041599555 1.2377171526 # SOLV-1648-TIP3-OH2-OT + 5374 1648 18 0.417 1.5937795741 -11.6164234396 1.0339929540 # SOLV-1648-TIP3-H1-HT + 5375 1648 18 0.417 2.0248819206 -12.8523960161 1.7494761083 # SOLV-1648-TIP3-H2-HT + 5376 1649 60 -0.834 6.4976789257 -12.0757598300 7.6024824246 # SOLV-1649-TIP3-OH2-OT + 5377 1649 18 0.417 5.9606841256 -12.2940479529 8.3963998700 # SOLV-1649-TIP3-H1-HT + 5378 1649 18 0.417 7.3040620653 -12.5712589568 7.8311414361 # SOLV-1649-TIP3-H2-HT + 5379 1650 60 -0.834 9.1541242140 -10.9431192453 -3.2904948290 # SOLV-1650-TIP3-OH2-OT + 5380 1650 18 0.417 9.2685422285 -11.3902133650 -2.4300841039 # SOLV-1650-TIP3-H1-HT + 5381 1650 18 0.417 8.2697247088 -11.2437219747 -3.5722873088 # SOLV-1650-TIP3-H2-HT + 5382 1651 60 -0.834 9.4961985474 -7.6348616813 9.9930482594 # SOLV-1651-TIP3-OH2-OT + 5383 1651 18 0.417 8.6932604116 -8.0532039799 9.6219533659 # SOLV-1651-TIP3-H1-HT + 5384 1651 18 0.417 9.6327424573 -6.8913445941 9.3711458319 # SOLV-1651-TIP3-H2-HT + 5385 1652 60 -0.834 13.4438280748 -6.7920388199 -3.3569233318 # SOLV-1652-TIP3-OH2-OT + 5386 1652 18 0.417 13.8408443934 -6.0888995117 -3.8982982814 # SOLV-1652-TIP3-H1-HT + 5387 1652 18 0.417 12.7579057941 -6.2590734395 -2.9009171195 # SOLV-1652-TIP3-H2-HT + 5388 1653 60 -0.834 -2.8430530270 -19.9781474293 9.9027909448 # SOLV-1653-TIP3-OH2-OT + 5389 1653 18 0.417 -3.6657732887 -19.9985487479 9.3694007150 # SOLV-1653-TIP3-H1-HT + 5390 1653 18 0.417 -2.7209416147 -20.9402671514 10.0177681141 # SOLV-1653-TIP3-H2-HT + 5391 1654 60 -0.834 9.9590394168 -12.1421112264 -0.7520380723 # SOLV-1654-TIP3-OH2-OT + 5392 1654 18 0.417 9.6029617560 -13.0121628885 -0.4686430008 # SOLV-1654-TIP3-H1-HT + 5393 1654 18 0.417 10.9156216632 -12.3723681771 -0.7707728795 # SOLV-1654-TIP3-H2-HT + 5394 1655 60 -0.834 -3.1809629871 -8.6891514513 7.9337424836 # SOLV-1655-TIP3-OH2-OT + 5395 1655 18 0.417 -2.7754385047 -9.5356749009 8.1689054189 # SOLV-1655-TIP3-H1-HT + 5396 1655 18 0.417 -2.7530875156 -8.0791015619 8.5371841497 # SOLV-1655-TIP3-H2-HT + 5397 1656 60 -0.834 3.3092717817 -10.5785638174 -4.4219497883 # SOLV-1656-TIP3-OH2-OT + 5398 1656 18 0.417 3.2083213334 -11.3510471831 -5.0239642299 # SOLV-1656-TIP3-H1-HT + 5399 1656 18 0.417 2.3838186943 -10.4162267250 -4.1822700919 # SOLV-1656-TIP3-H2-HT + 5400 1657 60 -0.834 6.2609763518 -20.4295269149 8.5851838477 # SOLV-1657-TIP3-OH2-OT + 5401 1657 18 0.417 7.0865489764 -20.2448222025 9.0735976421 # SOLV-1657-TIP3-H1-HT + 5402 1657 18 0.417 5.9708148841 -21.2934613538 8.9564041921 # SOLV-1657-TIP3-H2-HT + 5403 1658 60 -0.834 7.1882363512 -21.1367912019 -0.3172328600 # SOLV-1658-TIP3-OH2-OT + 5404 1658 18 0.417 7.2530974181 -20.6868775398 -1.1801751873 # SOLV-1658-TIP3-H1-HT + 5405 1658 18 0.417 7.6351479075 -20.5008094294 0.2849082908 # SOLV-1658-TIP3-H2-HT + 5406 1659 60 -0.834 4.0503063316 -19.0681380012 0.3610565411 # SOLV-1659-TIP3-OH2-OT + 5407 1659 18 0.417 4.7945389993 -18.4384974778 0.4716482552 # SOLV-1659-TIP3-H1-HT + 5408 1659 18 0.417 3.8687100251 -19.3052349744 1.2950769758 # SOLV-1659-TIP3-H2-HT + 5409 1660 60 -0.834 4.8704952080 -18.0887888750 9.1697188209 # SOLV-1660-TIP3-OH2-OT + 5410 1660 18 0.417 5.0962269914 -17.8622066648 10.0933182161 # SOLV-1660-TIP3-H1-HT + 5411 1660 18 0.417 5.3268617398 -18.9518833365 9.0412684918 # SOLV-1660-TIP3-H2-HT + 5412 1661 60 -0.834 5.0616449082 -21.9968819325 1.1849150701 # SOLV-1661-TIP3-OH2-OT + 5413 1661 18 0.417 4.8552002207 -21.2008875095 1.7092140346 # SOLV-1661-TIP3-H1-HT + 5414 1661 18 0.417 5.7548410676 -21.6578664188 0.5724305217 # SOLV-1661-TIP3-H2-HT + 5415 1662 60 -0.834 0.7275118739 -20.7797453950 -2.1489050719 # SOLV-1662-TIP3-OH2-OT + 5416 1662 18 0.417 0.6604764682 -19.9782718106 -1.5967187112 # SOLV-1662-TIP3-H1-HT + 5417 1662 18 0.417 1.6157532692 -21.0994598236 -1.8801302089 # SOLV-1662-TIP3-H2-HT + 5418 1663 60 -0.834 10.7492097552 -20.2354666262 10.4616662115 # SOLV-1663-TIP3-OH2-OT + 5419 1663 18 0.417 9.8195834949 -19.9591741147 10.3003923736 # SOLV-1663-TIP3-H1-HT + 5420 1663 18 0.417 10.9431133784 -20.5839455990 9.5689717943 # SOLV-1663-TIP3-H2-HT + 5421 1664 60 -0.834 9.4424136880 -16.4877236430 4.2521506108 # SOLV-1664-TIP3-OH2-OT + 5422 1664 18 0.417 8.6001613954 -16.9412352885 4.0726660207 # SOLV-1664-TIP3-H1-HT + 5423 1664 18 0.417 9.9203838661 -17.1656010992 4.7787310441 # SOLV-1664-TIP3-H2-HT + 5424 1665 60 -0.834 -3.0704377163 -17.9509405031 -3.7948222548 # SOLV-1665-TIP3-OH2-OT + 5425 1665 18 0.417 -2.8095242673 -17.0350730534 -3.5839452791 # SOLV-1665-TIP3-H1-HT + 5426 1665 18 0.417 -3.4034685817 -17.8698639554 -4.6941951107 # SOLV-1665-TIP3-H2-HT + 5427 1666 60 -0.834 10.6336602882 -6.9908881788 5.8777083186 # SOLV-1666-TIP3-OH2-OT + 5428 1666 18 0.417 10.4850696204 -6.3292293331 5.1663871516 # SOLV-1666-TIP3-H1-HT + 5429 1666 18 0.417 11.6138592539 -6.9410318140 5.9746691194 # SOLV-1666-TIP3-H2-HT + 5430 1667 60 -0.834 -1.8657274208 -22.9190214684 4.6260425667 # SOLV-1667-TIP3-OH2-OT + 5431 1667 18 0.417 -1.9771928455 -22.9500974531 3.6510069478 # SOLV-1667-TIP3-H1-HT + 5432 1667 18 0.417 -2.0567399992 -23.8369074318 4.8689190777 # SOLV-1667-TIP3-H2-HT + 5433 1668 60 -0.834 -3.5640635772 -6.1898762803 12.4448243997 # SOLV-1668-TIP3-OH2-OT + 5434 1668 18 0.417 -2.9008380446 -6.4411604615 13.1307617435 # SOLV-1668-TIP3-H1-HT + 5435 1668 18 0.417 -3.8889122481 -7.0612144313 12.1726219181 # SOLV-1668-TIP3-H2-HT + 5436 1669 60 -0.834 0.6910954909 -7.7681456969 13.7559477864 # SOLV-1669-TIP3-OH2-OT + 5437 1669 18 0.417 1.5258645441 -8.1632794584 14.0464894802 # SOLV-1669-TIP3-H1-HT + 5438 1669 18 0.417 0.5352347871 -8.2510995472 12.9186279330 # SOLV-1669-TIP3-H2-HT + 5439 1670 60 -0.834 5.2806431532 -8.7189265993 -4.0053311804 # SOLV-1670-TIP3-OH2-OT + 5440 1670 18 0.417 4.5052736211 -9.2495325882 -4.2890768934 # SOLV-1670-TIP3-H1-HT + 5441 1670 18 0.417 5.8351293271 -8.7456910977 -4.7992248221 # SOLV-1670-TIP3-H2-HT + 5442 1671 60 -0.834 7.2663550548 -9.2910884414 12.7036382507 # SOLV-1671-TIP3-OH2-OT + 5443 1671 18 0.417 7.0826408508 -10.1690725883 13.1096726010 # SOLV-1671-TIP3-H1-HT + 5444 1671 18 0.417 8.0470784011 -8.9939605947 13.2181056232 # SOLV-1671-TIP3-H2-HT + 5445 1672 60 -0.834 9.4082033650 -8.5195251618 -4.7943928565 # SOLV-1672-TIP3-OH2-OT + 5446 1672 18 0.417 9.5137239952 -9.2338333121 -4.1407908241 # SOLV-1672-TIP3-H1-HT + 5447 1672 18 0.417 10.2715163542 -8.4943856057 -5.2380568287 # SOLV-1672-TIP3-H2-HT + 5448 1673 60 -0.834 -3.7761801953 -12.4644391814 13.1543223310 # SOLV-1673-TIP3-OH2-OT + 5449 1673 18 0.417 -3.7152140104 -13.4392559450 13.0298344834 # SOLV-1673-TIP3-H1-HT + 5450 1673 18 0.417 -4.5099778156 -12.2404351764 12.5413628373 # SOLV-1673-TIP3-H2-HT + 5451 1674 60 -0.834 2.7314652903 -12.5074113890 12.6618663547 # SOLV-1674-TIP3-OH2-OT + 5452 1674 18 0.417 2.6836564230 -12.0858612051 11.7817763592 # SOLV-1674-TIP3-H1-HT + 5453 1674 18 0.417 3.0128939709 -13.4191523382 12.4356877601 # SOLV-1674-TIP3-H2-HT + 5454 1675 60 -0.834 6.4248200588 -11.5227336775 -4.6499733919 # SOLV-1675-TIP3-OH2-OT + 5455 1675 18 0.417 5.5425413051 -11.3993055990 -4.9889834498 # SOLV-1675-TIP3-H1-HT + 5456 1675 18 0.417 6.5671010116 -12.4620343855 -4.9233639757 # SOLV-1675-TIP3-H2-HT + 5457 1676 60 -0.834 8.3760150055 -12.6652106566 9.6458933201 # SOLV-1676-TIP3-OH2-OT + 5458 1676 18 0.417 9.2933602416 -12.6836115595 9.9594520936 # SOLV-1676-TIP3-H1-HT + 5459 1676 18 0.417 8.1631236448 -11.7207926540 9.7299737925 # SOLV-1676-TIP3-H2-HT + 5460 1677 60 -0.834 -3.1914591435 -15.0881213007 12.9006463823 # SOLV-1677-TIP3-OH2-OT + 5461 1677 18 0.417 -3.4148074255 -16.0058181654 12.7090595493 # SOLV-1677-TIP3-H1-HT + 5462 1677 18 0.417 -2.8593114804 -15.1484665107 13.8163745495 # SOLV-1677-TIP3-H2-HT + 5463 1678 60 -0.834 0.7895342268 -16.6828891343 10.4325747089 # SOLV-1678-TIP3-OH2-OT + 5464 1678 18 0.417 0.1546947033 -15.9423320126 10.3728755482 # SOLV-1678-TIP3-H1-HT + 5465 1678 18 0.417 1.4691895599 -16.3936235200 9.7821317388 # SOLV-1678-TIP3-H2-HT + 5466 1679 60 -0.834 2.9757003070 -16.3356271542 -4.2146866521 # SOLV-1679-TIP3-OH2-OT + 5467 1679 18 0.417 2.9255913644 -15.8390049170 -5.0513032439 # SOLV-1679-TIP3-H1-HT + 5468 1679 18 0.417 3.9313852841 -16.2738501022 -4.0134761206 # SOLV-1679-TIP3-H2-HT + 5469 1680 60 -0.834 11.9034617959 -13.9497310927 -4.5054670817 # SOLV-1680-TIP3-OH2-OT + 5470 1680 18 0.417 11.8931465943 -14.1727158412 -5.4580811597 # SOLV-1680-TIP3-H1-HT + 5471 1680 18 0.417 11.8257293312 -12.9690702275 -4.5754849362 # SOLV-1680-TIP3-H2-HT + 5472 1681 60 -0.834 1.9229814822 -20.6595000008 8.5856893704 # SOLV-1681-TIP3-OH2-OT + 5473 1681 18 0.417 2.4360698507 -20.0807108421 7.9949074421 # SOLV-1681-TIP3-H1-HT + 5474 1681 18 0.417 1.0203245383 -20.5810556677 8.2206389492 # SOLV-1681-TIP3-H2-HT + 5475 1682 60 -0.834 2.7522984918 -15.4857730337 8.9805313133 # SOLV-1682-TIP3-OH2-OT + 5476 1682 18 0.417 3.7067512848 -15.6143357932 8.9051783761 # SOLV-1682-TIP3-H1-HT + 5477 1682 18 0.417 2.6192965573 -14.6664145988 8.4597372043 # SOLV-1682-TIP3-H2-HT + 5478 1683 60 -0.834 2.5781766442 -23.2652546924 8.8319567240 # SOLV-1683-TIP3-OH2-OT + 5479 1683 18 0.417 2.4287904588 -22.2900021284 8.8172116741 # SOLV-1683-TIP3-H1-HT + 5480 1683 18 0.417 1.7261653659 -23.5708366557 8.5002309536 # SOLV-1683-TIP3-H2-HT + 5481 1684 60 -0.834 4.1277492257 -19.2330237229 12.6209162197 # SOLV-1684-TIP3-OH2-OT + 5482 1684 18 0.417 3.9073149832 -19.6360986112 13.4715101159 # SOLV-1684-TIP3-H1-HT + 5483 1684 18 0.417 3.3785937413 -19.4968316066 12.0722221151 # SOLV-1684-TIP3-H2-HT + 5484 1685 60 -0.834 6.7398170687 -19.8294767982 11.9202906891 # SOLV-1685-TIP3-OH2-OT + 5485 1685 18 0.417 5.7934156646 -19.7988962520 12.1595414631 # SOLV-1685-TIP3-H1-HT + 5486 1685 18 0.417 7.0965588233 -20.5105307040 12.5222416393 # SOLV-1685-TIP3-H2-HT + 5487 1686 60 -0.834 8.0144357088 -21.5463656969 13.7903499712 # SOLV-1686-TIP3-OH2-OT + 5488 1686 18 0.417 7.4909850581 -22.3708142787 13.8509492317 # SOLV-1686-TIP3-H1-HT + 5489 1686 18 0.417 7.9188273128 -21.1608127573 14.6769094520 # SOLV-1686-TIP3-H2-HT + 5490 1687 60 -0.834 3.4335068814 -22.1920631563 13.6132934676 # SOLV-1687-TIP3-OH2-OT + 5491 1687 18 0.417 3.5807733008 -23.0232468656 13.1493877247 # SOLV-1687-TIP3-H1-HT + 5492 1687 18 0.417 2.5092058485 -21.9758280595 13.4219383093 # SOLV-1687-TIP3-H2-HT + 5493 1688 60 -0.834 -3.2215716719 -10.5522161155 -4.0801313874 # SOLV-1688-TIP3-OH2-OT + 5494 1688 18 0.417 -2.3427597635 -10.6233705678 -3.6426789554 # SOLV-1688-TIP3-H1-HT + 5495 1688 18 0.417 -3.3167198951 -11.4427732555 -4.4744009365 # SOLV-1688-TIP3-H2-HT + 5496 1689 60 -0.834 13.2946356593 -6.6266517985 6.4720259638 # SOLV-1689-TIP3-OH2-OT + 5497 1689 18 0.417 13.3913957514 -6.6434661489 7.4389049746 # SOLV-1689-TIP3-H1-HT + 5498 1689 18 0.417 14.2045042720 -6.4587187310 6.1735745192 # SOLV-1689-TIP3-H2-HT + 5499 1690 60 -0.834 12.8314658745 -7.1483899845 9.2840140002 # SOLV-1690-TIP3-OH2-OT + 5500 1690 18 0.417 12.2985388827 -7.8700885930 8.8888720086 # SOLV-1690-TIP3-H1-HT + 5501 1690 18 0.417 13.3182735981 -7.6602559414 9.9568514261 # SOLV-1690-TIP3-H2-HT + 5502 1691 60 -0.834 11.3547754873 -11.3861840195 14.0484867207 # SOLV-1691-TIP3-OH2-OT + 5503 1691 18 0.417 10.4990642113 -11.2693619172 14.5023833253 # SOLV-1691-TIP3-H1-HT + 5504 1691 18 0.417 11.8673288000 -10.6330522596 14.4035307839 # SOLV-1691-TIP3-H2-HT + 5505 1692 60 -0.834 12.5857937096 -13.0115584840 -0.6020109172 # SOLV-1692-TIP3-OH2-OT + 5506 1692 18 0.417 13.3822154152 -12.4285462628 -0.6173776999 # SOLV-1692-TIP3-H1-HT + 5507 1692 18 0.417 12.8387751933 -13.6552042720 0.0963716073 # SOLV-1692-TIP3-H2-HT + 5508 1693 60 -0.834 13.1952056202 -14.9868161422 1.2506408201 # SOLV-1693-TIP3-OH2-OT + 5509 1693 18 0.417 12.3372410417 -15.3548545429 1.5480196915 # SOLV-1693-TIP3-H1-HT + 5510 1693 18 0.417 13.7058699320 -14.9263294645 2.0844291582 # SOLV-1693-TIP3-H2-HT + 5511 1694 60 -0.834 13.0865336471 -12.1236586857 6.3030664781 # SOLV-1694-TIP3-OH2-OT + 5512 1694 18 0.417 13.7140198299 -12.7894546691 5.9514285304 # SOLV-1694-TIP3-H1-HT + 5513 1694 18 0.417 13.3713620461 -11.3107309287 5.8424675865 # SOLV-1694-TIP3-H2-HT + 5514 1695 60 -0.834 11.2162473994 -9.3057133341 8.4394527200 # SOLV-1695-TIP3-OH2-OT + 5515 1695 18 0.417 10.4628583910 -8.9132106181 8.9104846072 # SOLV-1695-TIP3-H1-HT + 5516 1695 18 0.417 10.8316239540 -9.5094632563 7.5590808138 # SOLV-1695-TIP3-H2-HT + 5517 1696 60 -0.834 13.2923346324 -14.9713730169 -2.3960078592 # SOLV-1696-TIP3-OH2-OT + 5518 1696 18 0.417 12.8090839642 -14.6865743404 -3.2033469376 # SOLV-1696-TIP3-H1-HT + 5519 1696 18 0.417 13.0244185471 -14.2616958665 -1.7790891359 # SOLV-1696-TIP3-H2-HT + 5520 1697 60 -0.834 11.6878515525 -17.9141239216 -4.0294788637 # SOLV-1697-TIP3-OH2-OT + 5521 1697 18 0.417 11.5977461239 -17.3629845989 -4.8155612724 # SOLV-1697-TIP3-H1-HT + 5522 1697 18 0.417 11.4208590470 -18.7855356649 -4.3905079949 # SOLV-1697-TIP3-H2-HT + 5523 1698 60 -0.834 10.7187016140 -16.1858551563 1.7812328994 # SOLV-1698-TIP3-OH2-OT + 5524 1698 18 0.417 10.7233471805 -17.1199770181 1.5101154530 # SOLV-1698-TIP3-H1-HT + 5525 1698 18 0.417 10.3393081280 -16.2324015731 2.6854513778 # SOLV-1698-TIP3-H2-HT + 5526 1699 60 -0.834 -4.3256145971 -14.3599054979 5.8330963243 # SOLV-1699-TIP3-OH2-OT + 5527 1699 18 0.417 -4.2154146198 -14.5678978937 4.8800917729 # SOLV-1699-TIP3-H1-HT + 5528 1699 18 0.417 -3.4159858824 -14.5608260831 6.1618307483 # SOLV-1699-TIP3-H2-HT + 5529 1700 60 -0.834 11.8631078944 -14.3705088387 11.6507697423 # SOLV-1700-TIP3-OH2-OT + 5530 1700 18 0.417 12.4510262217 -15.1413545945 11.5169796538 # SOLV-1700-TIP3-H1-HT + 5531 1700 18 0.417 12.2024059459 -13.7326499911 11.0170691113 # SOLV-1700-TIP3-H2-HT + 5532 1701 60 -0.834 13.2901789048 -16.6808530380 11.5456957775 # SOLV-1701-TIP3-OH2-OT + 5533 1701 18 0.417 12.3808631378 -17.0420762841 11.6180721685 # SOLV-1701-TIP3-H1-HT + 5534 1701 18 0.417 13.8016772412 -17.4846846658 11.7767514362 # SOLV-1701-TIP3-H2-HT + 5535 1702 60 -0.834 10.9373864393 -20.3796258886 -5.0165444501 # SOLV-1702-TIP3-OH2-OT + 5536 1702 18 0.417 11.4778689280 -20.8864102517 -4.3773898432 # SOLV-1702-TIP3-H1-HT + 5537 1702 18 0.417 10.1111226726 -20.8883072452 -5.0676631450 # SOLV-1702-TIP3-H2-HT + 5538 1703 60 -0.834 10.6861672947 -18.5787097802 0.0254526359 # SOLV-1703-TIP3-OH2-OT + 5539 1703 18 0.417 11.0341853004 -19.4998360600 0.0524677540 # SOLV-1703-TIP3-H1-HT + 5540 1703 18 0.417 11.4196819848 -18.1403152724 -0.4509182018 # SOLV-1703-TIP3-H2-HT + 5541 1704 60 -0.834 11.0086381714 -18.3753228785 5.5709952099 # SOLV-1704-TIP3-OH2-OT + 5542 1704 18 0.417 11.9726034604 -18.2479154138 5.4164394340 # SOLV-1704-TIP3-H1-HT + 5543 1704 18 0.417 10.9741210927 -18.2141342016 6.5327360858 # SOLV-1704-TIP3-H2-HT + 5544 1705 60 -0.834 11.2524891797 -17.5087451555 8.2873582631 # SOLV-1705-TIP3-OH2-OT + 5545 1705 18 0.417 10.4653179622 -17.1177431569 8.7077922232 # SOLV-1705-TIP3-H1-HT + 5546 1705 18 0.417 11.8076131675 -16.7149246852 8.1202181062 # SOLV-1705-TIP3-H2-HT + 5547 1706 60 -0.834 -4.1597272284 -19.1716815142 12.1362984450 # SOLV-1706-TIP3-OH2-OT + 5548 1706 18 0.417 -3.8333377235 -19.3332819054 11.2200397276 # SOLV-1706-TIP3-H1-HT + 5549 1706 18 0.417 -4.5561015073 -20.0421449953 12.3156086636 # SOLV-1706-TIP3-H2-HT + 5550 1707 60 -0.834 13.8824797729 -23.1899677568 13.7097673757 # SOLV-1707-TIP3-OH2-OT + 5551 1707 18 0.417 13.8267385784 -24.0712511059 13.3270711130 # SOLV-1707-TIP3-H1-HT + 5552 1707 18 0.417 13.5499912133 -22.6282515206 12.9779823536 # SOLV-1707-TIP3-H2-HT + 5553 1708 60 -0.834 11.4120070609 -21.2630362069 0.1081284784 # SOLV-1708-TIP3-OH2-OT + 5554 1708 18 0.417 11.4505641022 -21.7284880731 0.9698737128 # SOLV-1708-TIP3-H1-HT + 5555 1708 18 0.417 10.7177474736 -21.7868380150 -0.3452278865 # SOLV-1708-TIP3-H2-HT + 5556 1709 60 -0.834 -3.3973607727 -20.6301072593 4.8984482701 # SOLV-1709-TIP3-OH2-OT + 5557 1709 18 0.417 -2.9385667647 -21.4960398248 4.9072084104 # SOLV-1709-TIP3-H1-HT + 5558 1709 18 0.417 -2.6496852440 -20.0310541540 5.0660940836 # SOLV-1709-TIP3-H2-HT + 5559 1710 60 -0.834 -5.1803476939 -17.7940458510 5.6452570634 # SOLV-1710-TIP3-OH2-OT + 5560 1710 18 0.417 -4.4846047397 -17.8345774333 4.9589072264 # SOLV-1710-TIP3-H1-HT + 5561 1710 18 0.417 -4.8311070068 -17.1094634551 6.2236881619 # SOLV-1710-TIP3-H2-HT + 5562 1711 60 -0.834 12.8197902682 -21.5739606601 11.7140328502 # SOLV-1711-TIP3-OH2-OT + 5563 1711 18 0.417 12.0325546149 -21.0196035833 11.5284291163 # SOLV-1711-TIP3-H1-HT + 5564 1711 18 0.417 12.7924913647 -22.1449108365 10.9256651933 # SOLV-1711-TIP3-H2-HT + 5565 1712 60 -0.834 12.8477551530 -21.5340978499 -3.3126977422 # SOLV-1712-TIP3-OH2-OT + 5566 1712 18 0.417 13.4633761584 -22.0584518252 -3.8711174214 # SOLV-1712-TIP3-H1-HT + 5567 1712 18 0.417 13.4675838724 -20.9048095857 -2.8875172903 # SOLV-1712-TIP3-H2-HT + 5568 1713 60 -0.834 -4.5948311659 -21.6372498256 -0.2076457075 # SOLV-1713-TIP3-OH2-OT + 5569 1713 18 0.417 -5.5639858709 -21.5784184783 -0.1257769484 # SOLV-1713-TIP3-H1-HT + 5570 1713 18 0.417 -4.4203375005 -20.9027516622 -0.8334032979 # SOLV-1713-TIP3-H2-HT + 5571 1714 60 -0.834 9.9113188766 -6.5234492441 1.7680208061 # SOLV-1714-TIP3-OH2-OT + 5572 1714 18 0.417 10.7475667720 -6.6100279760 1.2638783546 # SOLV-1714-TIP3-H1-HT + 5573 1714 18 0.417 10.1993037067 -6.0483251365 2.5657346072 # SOLV-1714-TIP3-H2-HT + 5574 1715 60 -0.834 -4.1753003314 -22.0322904392 8.5685010389 # SOLV-1715-TIP3-OH2-OT + 5575 1715 18 0.417 -4.7114629076 -22.7617508167 8.9065979582 # SOLV-1715-TIP3-H1-HT + 5576 1715 18 0.417 -4.7149313290 -21.7262471743 7.8153714910 # SOLV-1715-TIP3-H2-HT + 5577 1716 60 -0.834 -2.5438607871 -9.2845250204 12.3586674050 # SOLV-1716-TIP3-OH2-OT + 5578 1716 18 0.417 -3.4363336524 -9.1909054965 11.9704485504 # SOLV-1716-TIP3-H1-HT + 5579 1716 18 0.417 -2.7541580763 -9.6346781160 13.2341748136 # SOLV-1716-TIP3-H2-HT + 5580 1717 60 -0.834 0.5442175158 -8.5347211219 8.7085374035 # SOLV-1717-TIP3-OH2-OT + 5581 1717 18 0.417 0.2065772591 -7.6752250647 8.3699575910 # SOLV-1717-TIP3-H1-HT + 5582 1717 18 0.417 1.3260160174 -8.2555946354 9.1997173417 # SOLV-1717-TIP3-H2-HT + 5583 1718 60 -0.834 4.5711977978 -7.1425350888 11.3812822846 # SOLV-1718-TIP3-OH2-OT + 5584 1718 18 0.417 4.6821851348 -7.4481847649 12.3097703962 # SOLV-1718-TIP3-H1-HT + 5585 1718 18 0.417 5.4604980845 -6.7594443633 11.2172622463 # SOLV-1718-TIP3-H2-HT + 5586 1719 60 -0.834 6.9688112038 -5.8498677070 10.9913016724 # SOLV-1719-TIP3-OH2-OT + 5587 1719 18 0.417 7.6983510863 -6.3983554269 10.6677022170 # SOLV-1719-TIP3-H1-HT + 5588 1719 18 0.417 7.3751915915 -5.4607640960 11.7981652989 # SOLV-1719-TIP3-H2-HT + 5589 1720 60 -0.834 12.0936257017 -23.2704314218 9.5622102594 # SOLV-1720-TIP3-OH2-OT + 5590 1720 18 0.417 11.4494384333 -22.6864498028 9.0921109307 # SOLV-1720-TIP3-H1-HT + 5591 1720 18 0.417 12.1452714533 -24.0007653700 8.9012891659 # SOLV-1720-TIP3-H2-HT + 5592 1721 60 -0.834 -2.5331297428 -5.1338989845 8.9896027570 # SOLV-1721-TIP3-OH2-OT + 5593 1721 18 0.417 -3.3666126214 -4.8235481209 8.6212980807 # SOLV-1721-TIP3-H1-HT + 5594 1721 18 0.417 -2.4693725616 -4.6112063900 9.8133758308 # SOLV-1721-TIP3-H2-HT + 5595 1722 60 -0.834 -0.1726220514 -5.9708545247 8.0260332715 # SOLV-1722-TIP3-OH2-OT + 5596 1722 18 0.417 -1.0411560567 -5.7766239739 8.4500106335 # SOLV-1722-TIP3-H1-HT + 5597 1722 18 0.417 -0.1439265954 -5.2495694327 7.3909988635 # SOLV-1722-TIP3-H2-HT + 5598 1723 60 -0.834 5.5601013458 -5.9291262055 6.8662392343 # SOLV-1723-TIP3-OH2-OT + 5599 1723 18 0.417 5.7458776448 -5.2000671109 6.2728013944 # SOLV-1723-TIP3-H1-HT + 5600 1723 18 0.417 5.3965733676 -5.4557733632 7.7161324172 # SOLV-1723-TIP3-H2-HT + 5601 1724 60 -0.834 7.5320056551 -7.3257718752 8.0643345263 # SOLV-1724-TIP3-OH2-OT + 5602 1724 18 0.417 6.7475588066 -6.9438426656 7.6200508859 # SOLV-1724-TIP3-H1-HT + 5603 1724 18 0.417 8.2023174505 -6.6406867852 7.8862559386 # SOLV-1724-TIP3-H2-HT + 5604 1725 60 -0.834 9.7049241403 -5.6102230771 8.0367496372 # SOLV-1725-TIP3-OH2-OT + 5605 1725 18 0.417 9.8372160245 -4.6639936072 7.8084261407 # SOLV-1725-TIP3-H1-HT + 5606 1725 18 0.417 10.0975131416 -6.0500593909 7.2476730404 # SOLV-1725-TIP3-H2-HT + 5607 1726 60 -0.834 5.3419332221 -21.7421760279 4.3651086171 # SOLV-1726-TIP3-OH2-OT + 5608 1726 18 0.417 4.6053021153 -22.3817768709 4.4649455510 # SOLV-1726-TIP3-H1-HT + 5609 1726 18 0.417 6.0870495701 -22.3253034417 4.1407150952 # SOLV-1726-TIP3-H2-HT + 5610 1727 60 -0.834 10.6183846072 -23.6844449509 4.5901703586 # SOLV-1727-TIP3-OH2-OT + 5611 1727 18 0.417 11.1920627787 -23.3414682101 3.8767389663 # SOLV-1727-TIP3-H1-HT + 5612 1727 18 0.417 9.7462281097 -23.3812534916 4.2944554363 # SOLV-1727-TIP3-H2-HT + 5613 1728 60 -0.834 12.0923579352 -22.7367870647 2.3442251683 # SOLV-1728-TIP3-OH2-OT + 5614 1728 18 0.417 12.6951732712 -23.3480761758 1.8927015879 # SOLV-1728-TIP3-H1-HT + 5615 1728 18 0.417 12.7015039446 -21.9938621788 2.5750684456 # SOLV-1728-TIP3-H2-HT + 5616 1729 60 -0.834 -2.1163391742 -23.1286477039 1.8672277086 # SOLV-1729-TIP3-OH2-OT + 5617 1729 18 0.417 -2.4947116386 -23.3821207668 1.0139038078 # SOLV-1729-TIP3-H1-HT + 5618 1729 18 0.417 -1.3763862591 -23.7778867013 1.9640205689 # SOLV-1729-TIP3-H2-HT + 5619 1730 60 -0.834 -2.8611658006 -23.1159185164 -1.9269684614 # SOLV-1730-TIP3-OH2-OT + 5620 1730 18 0.417 -2.4928752584 -22.4376753785 -2.5273071761 # SOLV-1730-TIP3-H1-HT + 5621 1730 18 0.417 -3.4317146315 -22.5858440341 -1.3379991645 # SOLV-1730-TIP3-H2-HT + 5622 1731 60 -0.834 2.5580636970 -22.9934897811 1.6980689203 # SOLV-1731-TIP3-OH2-OT + 5623 1731 18 0.417 3.4453769225 -22.6906558949 1.4488261454 # SOLV-1731-TIP3-H1-HT + 5624 1731 18 0.417 2.6833894829 -23.1403765486 2.6525631082 # SOLV-1731-TIP3-H2-HT + 5625 1732 60 -0.834 7.8097468215 -23.1928438616 3.8557719388 # SOLV-1732-TIP3-OH2-OT + 5626 1732 18 0.417 7.6813750826 -23.3521493115 2.9034279761 # SOLV-1732-TIP3-H1-HT + 5627 1732 18 0.417 7.4221358307 -24.0055314749 4.2258816834 # SOLV-1732-TIP3-H2-HT + 5628 1733 60 -0.834 9.3802010312 -22.8015932310 -0.8819906479 # SOLV-1733-TIP3-OH2-OT + 5629 1733 18 0.417 8.5427059338 -22.3311156883 -0.6929286928 # SOLV-1733-TIP3-H1-HT + 5630 1733 18 0.417 9.2113968103 -23.6658228478 -0.4471551851 # SOLV-1733-TIP3-H2-HT + 5631 1734 60 -0.834 -1.3514991531 -21.5594548874 -3.7725054977 # SOLV-1734-TIP3-OH2-OT + 5632 1734 18 0.417 -0.9479241356 -22.3124795180 -4.2487676032 # SOLV-1734-TIP3-H1-HT + 5633 1734 18 0.417 -0.6103706755 -21.2800324173 -3.1893089236 # SOLV-1734-TIP3-H2-HT + 5634 1735 60 -0.834 3.2791452072 -21.1792948493 -1.1827912111 # SOLV-1735-TIP3-OH2-OT + 5635 1735 18 0.417 3.3412379049 -21.8841674148 -0.5228358495 # SOLV-1735-TIP3-H1-HT + 5636 1735 18 0.417 3.5881110806 -20.4050044437 -0.6618048424 # SOLV-1735-TIP3-H2-HT + 5637 1736 60 -0.834 12.1264427482 -6.7624491165 0.0603773410 # SOLV-1736-TIP3-OH2-OT + 5638 1736 18 0.417 11.9353470417 -7.6386298563 -0.3497604157 # SOLV-1736-TIP3-H1-HT + 5639 1736 18 0.417 12.0768269035 -6.1808468889 -0.7243009850 # SOLV-1736-TIP3-H2-HT + 5640 1737 60 -0.834 -2.0565694343 -22.6984076537 11.3527234762 # SOLV-1737-TIP3-OH2-OT + 5641 1737 18 0.417 -2.7759248321 -23.3373080052 11.4767535354 # SOLV-1737-TIP3-H1-HT + 5642 1737 18 0.417 -1.4813009308 -22.9429673480 12.1023499366 # SOLV-1737-TIP3-H2-HT + 5643 1738 60 -0.834 -0.3637876736 -23.5432985703 13.4652548178 # SOLV-1738-TIP3-OH2-OT + 5644 1738 18 0.417 0.5571821091 -23.7687957792 13.2869897966 # SOLV-1738-TIP3-H1-HT + 5645 1738 18 0.417 -0.7219482555 -24.4097103411 13.7112858299 # SOLV-1738-TIP3-H2-HT + 5646 1739 60 -0.834 11.1885533458 -7.9861842543 12.1120366366 # SOLV-1739-TIP3-OH2-OT + 5647 1739 18 0.417 10.5595076547 -8.0176750600 11.3581360388 # SOLV-1739-TIP3-H1-HT + 5648 1739 18 0.417 11.1106264072 -7.0437918951 12.3577535796 # SOLV-1739-TIP3-H2-HT + 5649 1740 60 -0.834 17.0197446254 -15.4242740199 6.9162067121 # SOLV-1740-TIP3-OH2-OT + 5650 1740 18 0.417 17.4607799446 -16.2178365634 7.2937282864 # SOLV-1740-TIP3-H1-HT + 5651 1740 18 0.417 17.8053203123 -15.0461017869 6.4771699894 # SOLV-1740-TIP3-H2-HT + 5652 1741 60 -0.834 17.9198998117 -10.5854687788 5.2762965301 # SOLV-1741-TIP3-OH2-OT + 5653 1741 18 0.417 17.6843452018 -11.4628938289 4.9034398078 # SOLV-1741-TIP3-H1-HT + 5654 1741 18 0.417 18.8928724558 -10.6803685082 5.3286778406 # SOLV-1741-TIP3-H2-HT + 5655 1742 60 -0.834 14.6414008096 -17.3496809814 0.5340514579 # SOLV-1742-TIP3-OH2-OT + 5656 1742 18 0.417 14.2758937666 -16.4927697103 0.8197208870 # SOLV-1742-TIP3-H1-HT + 5657 1742 18 0.417 14.0728073056 -17.5278792578 -0.2353356359 # SOLV-1742-TIP3-H2-HT + 5658 1743 60 -0.834 15.0769358149 -15.0713748656 3.3427615434 # SOLV-1743-TIP3-OH2-OT + 5659 1743 18 0.417 15.4264263244 -15.9632296438 3.5652312134 # SOLV-1743-TIP3-H1-HT + 5660 1743 18 0.417 15.8915818891 -14.5669769839 3.2032249981 # SOLV-1743-TIP3-H2-HT + 5661 1744 60 -0.834 22.8695122561 -12.1397743068 5.9562673412 # SOLV-1744-TIP3-OH2-OT + 5662 1744 18 0.417 23.5201877560 -12.8770514704 5.8845669701 # SOLV-1744-TIP3-H1-HT + 5663 1744 18 0.417 23.4054624067 -11.3925882572 5.6484152607 # SOLV-1744-TIP3-H2-HT + 5664 1745 60 -0.834 19.2309176045 -19.9390016264 3.4814771086 # SOLV-1745-TIP3-OH2-OT + 5665 1745 18 0.417 19.3709699713 -19.0108621029 3.2280016479 # SOLV-1745-TIP3-H1-HT + 5666 1745 18 0.417 18.7375643130 -20.2691987768 2.7100311040 # SOLV-1745-TIP3-H2-HT + 5667 1746 60 -0.834 16.1729236917 -17.4481629334 4.2082533654 # SOLV-1746-TIP3-OH2-OT + 5668 1746 18 0.417 17.0079774364 -17.4457919754 4.7012534428 # SOLV-1746-TIP3-H1-HT + 5669 1746 18 0.417 16.4273220059 -17.9114913311 3.3790430370 # SOLV-1746-TIP3-H2-HT + 5670 1747 60 -0.834 20.7116794372 -16.0434423768 3.6114476559 # SOLV-1747-TIP3-OH2-OT + 5671 1747 18 0.417 21.5112217858 -16.5506499385 3.8645365929 # SOLV-1747-TIP3-H1-HT + 5672 1747 18 0.417 20.3020049194 -16.6759778040 2.9820324576 # SOLV-1747-TIP3-H2-HT + 5673 1748 60 -0.834 18.2913436837 -20.6500616851 7.5223890889 # SOLV-1748-TIP3-OH2-OT + 5674 1748 18 0.417 18.4406535156 -19.6854221866 7.3554558151 # SOLV-1748-TIP3-H1-HT + 5675 1748 18 0.417 17.5474252200 -20.5834632580 8.1625735372 # SOLV-1748-TIP3-H2-HT + 5676 1749 60 -0.834 21.0493972714 -13.3236762872 7.7553868442 # SOLV-1749-TIP3-OH2-OT + 5677 1749 18 0.417 20.3906891686 -12.6394179987 7.9903664399 # SOLV-1749-TIP3-H1-HT + 5678 1749 18 0.417 21.6361781137 -12.8261999324 7.1491808561 # SOLV-1749-TIP3-H2-HT + 5679 1750 60 -0.834 19.3626276511 -11.1659432423 8.5403109619 # SOLV-1750-TIP3-OH2-OT + 5680 1750 18 0.417 19.3246702170 -10.2102856639 8.3444965029 # SOLV-1750-TIP3-H1-HT + 5681 1750 18 0.417 18.4255928415 -11.3078797892 8.7912196605 # SOLV-1750-TIP3-H2-HT + 5682 1751 60 -0.834 14.7689048033 -11.3847990651 -0.8378064440 # SOLV-1751-TIP3-OH2-OT + 5683 1751 18 0.417 14.8850637696 -11.1500485081 -1.7773830073 # SOLV-1751-TIP3-H1-HT + 5684 1751 18 0.417 15.4247046804 -10.8137332551 -0.4085931614 # SOLV-1751-TIP3-H2-HT + 5685 1752 60 -0.834 21.7196439222 -23.3108969042 4.2757876392 # SOLV-1752-TIP3-OH2-OT + 5686 1752 18 0.417 22.1299566663 -23.9985950341 4.8081124429 # SOLV-1752-TIP3-H1-HT + 5687 1752 18 0.417 21.0269129688 -22.9577341548 4.8576489652 # SOLV-1752-TIP3-H2-HT + 5688 1753 60 -0.834 19.4229301113 -13.9197523993 2.2338810894 # SOLV-1753-TIP3-OH2-OT + 5689 1753 18 0.417 19.1535079553 -14.3056307153 1.3742009102 # SOLV-1753-TIP3-H1-HT + 5690 1753 18 0.417 19.9066270855 -14.6582202525 2.6617860771 # SOLV-1753-TIP3-H2-HT + 5691 1754 60 -0.834 20.6837584998 -10.4835575974 4.8809344462 # SOLV-1754-TIP3-OH2-OT + 5692 1754 18 0.417 20.8218609831 -10.5440781493 3.9202062222 # SOLV-1754-TIP3-H1-HT + 5693 1754 18 0.417 21.3056444557 -11.1497626767 5.2335927753 # SOLV-1754-TIP3-H2-HT + 5694 1755 60 -0.834 19.3645165642 -14.5767171829 5.7619648681 # SOLV-1755-TIP3-OH2-OT + 5695 1755 18 0.417 19.8714534197 -15.2070509006 5.2101696141 # SOLV-1755-TIP3-H1-HT + 5696 1755 18 0.417 19.9706596459 -14.4461828894 6.5156047595 # SOLV-1755-TIP3-H2-HT + 5697 1756 60 -0.834 20.9196001987 -10.9034577429 10.7463423667 # SOLV-1756-TIP3-OH2-OT + 5698 1756 18 0.417 20.3120078029 -10.2286809526 11.1156491173 # SOLV-1756-TIP3-H1-HT + 5699 1756 18 0.417 20.4167440094 -11.1599504721 9.9405837063 # SOLV-1756-TIP3-H2-HT + 5700 1757 60 -0.834 17.7472139752 -14.7942400792 10.3730665437 # SOLV-1757-TIP3-OH2-OT + 5701 1757 18 0.417 17.6087181472 -13.9109288949 10.7606181555 # SOLV-1757-TIP3-H1-HT + 5702 1757 18 0.417 16.9819246784 -14.8757043318 9.7791286297 # SOLV-1757-TIP3-H2-HT + 5703 1758 60 -0.834 18.9897162781 -8.9867210841 11.3717907696 # SOLV-1758-TIP3-OH2-OT + 5704 1758 18 0.417 18.9749845914 -8.7434494910 10.4213142469 # SOLV-1758-TIP3-H1-HT + 5705 1758 18 0.417 18.0308907823 -9.0880494483 11.5662070005 # SOLV-1758-TIP3-H2-HT + 5706 1759 60 -0.834 18.5467192107 -14.6934006727 -0.3689188651 # SOLV-1759-TIP3-OH2-OT + 5707 1759 18 0.417 18.1647072170 -14.0885382379 -1.0257179869 # SOLV-1759-TIP3-H1-HT + 5708 1759 18 0.417 18.0819752377 -15.5153527597 -0.5681978403 # SOLV-1759-TIP3-H2-HT + 5709 1760 60 -0.834 14.4928906339 -12.4028158748 8.7949126100 # SOLV-1760-TIP3-OH2-OT + 5710 1760 18 0.417 14.0041705940 -12.4232868673 7.9491457825 # SOLV-1760-TIP3-H1-HT + 5711 1760 18 0.417 14.6336471683 -13.3589460518 8.9797629328 # SOLV-1760-TIP3-H2-HT + 5712 1761 60 -0.834 14.4754513378 -9.7423361840 5.3962961354 # SOLV-1761-TIP3-OH2-OT + 5713 1761 18 0.417 15.4121923540 -9.9891734854 5.3794006651 # SOLV-1761-TIP3-H1-HT + 5714 1761 18 0.417 14.4371892667 -9.2021070289 6.1997826653 # SOLV-1761-TIP3-H2-HT + 5715 1762 60 -0.834 22.9710007102 -9.1568157424 10.0890972212 # SOLV-1762-TIP3-OH2-OT + 5716 1762 18 0.417 23.1739541737 -9.0357115461 11.0168684051 # SOLV-1762-TIP3-H1-HT + 5717 1762 18 0.417 22.3733047975 -9.9315012527 10.1270998942 # SOLV-1762-TIP3-H2-HT + 5718 1763 60 -0.834 23.6614484556 -5.2421593017 0.1918353632 # SOLV-1763-TIP3-OH2-OT + 5719 1763 18 0.417 23.6470415916 -5.9818896875 -0.4265846611 # SOLV-1763-TIP3-H1-HT + 5720 1763 18 0.417 24.3710728045 -4.6895742324 -0.1582438536 # SOLV-1763-TIP3-H2-HT + 5721 1764 60 -0.834 17.5823544203 -7.0523763229 1.9227110121 # SOLV-1764-TIP3-OH2-OT + 5722 1764 18 0.417 17.7111555728 -7.4588585934 2.8060077483 # SOLV-1764-TIP3-H1-HT + 5723 1764 18 0.417 17.0878520139 -7.7612880188 1.4510922292 # SOLV-1764-TIP3-H2-HT + 5724 1765 60 -0.834 16.7888250463 -11.0335544683 9.4741780640 # SOLV-1765-TIP3-OH2-OT + 5725 1765 18 0.417 16.9652673656 -11.4199721062 10.3556059226 # SOLV-1765-TIP3-H1-HT + 5726 1765 18 0.417 15.9708090512 -11.5083538167 9.2157743877 # SOLV-1765-TIP3-H2-HT + 5727 1766 60 -0.834 19.3459238958 -22.7512659977 6.0473172734 # SOLV-1766-TIP3-OH2-OT + 5728 1766 18 0.417 18.6157793588 -22.7493310431 5.3921318915 # SOLV-1766-TIP3-H1-HT + 5729 1766 18 0.417 19.0723573851 -21.9439847461 6.5416199087 # SOLV-1766-TIP3-H2-HT + 5730 1767 60 -0.834 23.5234108380 -20.5910760459 -3.2703923334 # SOLV-1767-TIP3-OH2-OT + 5731 1767 18 0.417 22.8996655345 -20.9001701442 -2.5900089682 # SOLV-1767-TIP3-H1-HT + 5732 1767 18 0.417 23.2689441761 -21.1571889829 -4.0229926114 # SOLV-1767-TIP3-H2-HT + 5733 1768 60 -0.834 19.4563469404 -17.6918720481 1.8502664568 # SOLV-1768-TIP3-OH2-OT + 5734 1768 18 0.417 18.4930625266 -17.8349865715 1.7379914108 # SOLV-1768-TIP3-H1-HT + 5735 1768 18 0.417 19.7850950571 -18.0142393825 0.9822394899 # SOLV-1768-TIP3-H2-HT + 5736 1769 60 -0.834 20.4498345188 -20.2834544655 -4.7475661283 # SOLV-1769-TIP3-OH2-OT + 5737 1769 18 0.417 20.1025575076 -20.3859293401 -3.8392207787 # SOLV-1769-TIP3-H1-HT + 5738 1769 18 0.417 19.8864138266 -19.5495821054 -5.0643335915 # SOLV-1769-TIP3-H2-HT + 5739 1770 60 -0.834 13.9214697575 -20.7711594897 2.6749181769 # SOLV-1770-TIP3-OH2-OT + 5740 1770 18 0.417 14.4660973162 -20.6061231984 3.4738224264 # SOLV-1770-TIP3-H1-HT + 5741 1770 18 0.417 14.5554569992 -20.6365827397 1.9640477919 # SOLV-1770-TIP3-H2-HT + 5742 1771 60 -0.834 14.5897033466 -19.7353046555 -2.1131049946 # SOLV-1771-TIP3-OH2-OT + 5743 1771 18 0.417 15.2489652881 -19.3115491595 -2.7127889086 # SOLV-1771-TIP3-H1-HT + 5744 1771 18 0.417 14.0680673693 -18.9444984529 -1.8781981947 # SOLV-1771-TIP3-H2-HT + 5745 1772 60 -0.834 21.8144074493 -20.3198010346 2.7285293438 # SOLV-1772-TIP3-OH2-OT + 5746 1772 18 0.417 20.9093665909 -20.3206317857 3.1078091715 # SOLV-1772-TIP3-H1-HT + 5747 1772 18 0.417 22.3242251317 -20.0096581606 3.4881444029 # SOLV-1772-TIP3-H2-HT + 5748 1773 60 -0.834 16.8485903649 -18.4461882855 1.7080052436 # SOLV-1773-TIP3-OH2-OT + 5749 1773 18 0.417 16.0517593635 -18.1666802520 1.1964136995 # SOLV-1773-TIP3-H1-HT + 5750 1773 18 0.417 17.1230287208 -19.2700685048 1.2540654557 # SOLV-1773-TIP3-H2-HT + 5751 1774 60 -0.834 20.2736688638 -18.5472530682 -0.6179422640 # SOLV-1774-TIP3-OH2-OT + 5752 1774 18 0.417 21.2265149771 -18.3646136903 -0.6354300813 # SOLV-1774-TIP3-H1-HT + 5753 1774 18 0.417 19.9627707832 -18.0886805309 -1.4367743437 # SOLV-1774-TIP3-H2-HT + 5754 1775 60 -0.834 19.4667127985 -17.5872940342 -3.0108614415 # SOLV-1775-TIP3-OH2-OT + 5755 1775 18 0.417 18.8962392907 -17.7540947535 -3.7818632959 # SOLV-1775-TIP3-H1-HT + 5756 1775 18 0.417 20.2030290048 -17.1140591128 -3.4580870462 # SOLV-1775-TIP3-H2-HT + 5757 1776 60 -0.834 17.4418462216 -12.4387945230 11.8637893738 # SOLV-1776-TIP3-OH2-OT + 5758 1776 18 0.417 18.1372830244 -12.5085941742 12.5413020500 # SOLV-1776-TIP3-H1-HT + 5759 1776 18 0.417 16.6332108278 -12.5232622461 12.4077036121 # SOLV-1776-TIP3-H2-HT + 5760 1777 60 -0.834 22.9281096561 -17.7430803723 4.2127123366 # SOLV-1777-TIP3-OH2-OT + 5761 1777 18 0.417 23.8645027652 -17.8721207283 4.0158487455 # SOLV-1777-TIP3-H1-HT + 5762 1777 18 0.417 22.8630459741 -18.0542217390 5.1328841390 # SOLV-1777-TIP3-H2-HT + 5763 1778 60 -0.834 18.0643879391 -20.8456432827 1.1028114952 # SOLV-1778-TIP3-OH2-OT + 5764 1778 18 0.417 17.5059453169 -21.6035456082 1.3739975569 # SOLV-1778-TIP3-H1-HT + 5765 1778 18 0.417 18.7904658988 -21.2878425639 0.6429945526 # SOLV-1778-TIP3-H2-HT + 5766 1779 60 -0.834 21.8330230338 -18.8516809368 6.9694603456 # SOLV-1779-TIP3-OH2-OT + 5767 1779 18 0.417 20.9603054393 -18.3963032862 7.0019905407 # SOLV-1779-TIP3-H1-HT + 5768 1779 18 0.417 22.2807593428 -18.4783941427 7.7530195311 # SOLV-1779-TIP3-H2-HT + 5769 1780 60 -0.834 22.4328280486 -12.1921917016 -1.2182147191 # SOLV-1780-TIP3-OH2-OT + 5770 1780 18 0.417 22.0235788605 -13.0131512050 -1.5647887140 # SOLV-1780-TIP3-H1-HT + 5771 1780 18 0.417 22.1462690751 -12.2383452268 -0.2786604706 # SOLV-1780-TIP3-H2-HT + 5772 1781 60 -0.834 17.7028475261 -13.0832484613 4.1796758001 # SOLV-1781-TIP3-OH2-OT + 5773 1781 18 0.417 18.2401497635 -13.2463199901 3.3762606856 # SOLV-1781-TIP3-H1-HT + 5774 1781 18 0.417 18.2350029450 -13.5949357236 4.8290345052 # SOLV-1781-TIP3-H2-HT + 5775 1782 60 -0.834 14.7974919140 -14.9051942491 9.8875785468 # SOLV-1782-TIP3-OH2-OT + 5776 1782 18 0.417 14.7217670570 -15.3464792612 10.7546847862 # SOLV-1782-TIP3-H1-HT + 5777 1782 18 0.417 14.2096831441 -15.4608871728 9.3474951244 # SOLV-1782-TIP3-H2-HT + 5778 1783 60 -0.834 21.6100606804 -15.3614527527 11.8590654556 # SOLV-1783-TIP3-OH2-OT + 5779 1783 18 0.417 20.8887512223 -15.7040303336 11.2721053358 # SOLV-1783-TIP3-H1-HT + 5780 1783 18 0.417 22.3572159994 -15.5423868307 11.2780485043 # SOLV-1783-TIP3-H2-HT + 5781 1784 60 -0.834 20.2034279737 -9.8174721092 2.0177104247 # SOLV-1784-TIP3-OH2-OT + 5782 1784 18 0.417 20.3923958860 -8.9193446978 1.6850524415 # SOLV-1784-TIP3-H1-HT + 5783 1784 18 0.417 19.2797807582 -9.9260613895 1.7588871190 # SOLV-1784-TIP3-H2-HT + 5784 1785 60 -0.834 15.8758185320 -15.3723727914 -3.5481098325 # SOLV-1785-TIP3-OH2-OT + 5785 1785 18 0.417 16.6266991462 -14.7386097011 -3.4645673221 # SOLV-1785-TIP3-H1-HT + 5786 1785 18 0.417 15.1667350989 -14.9557163459 -3.0205918247 # SOLV-1785-TIP3-H2-HT + 5787 1786 60 -0.834 21.3973883524 -12.1962867695 1.2921302096 # SOLV-1786-TIP3-OH2-OT + 5788 1786 18 0.417 21.0758220982 -11.3124419498 1.5516695058 # SOLV-1786-TIP3-H1-HT + 5789 1786 18 0.417 20.7285308769 -12.7761065807 1.7061801951 # SOLV-1786-TIP3-H2-HT + 5790 1787 60 -0.834 21.9177556566 -8.1201606961 7.8079647363 # SOLV-1787-TIP3-OH2-OT + 5791 1787 18 0.417 22.5894671448 -7.4904035421 7.4555416656 # SOLV-1787-TIP3-H1-HT + 5792 1787 18 0.417 22.3988840086 -8.4829275822 8.5815254723 # SOLV-1787-TIP3-H2-HT + 5793 1788 60 -0.834 20.1314075687 -7.0519087363 0.9809621125 # SOLV-1788-TIP3-OH2-OT + 5794 1788 18 0.417 19.1919027839 -6.9551856245 1.2423120218 # SOLV-1788-TIP3-H1-HT + 5795 1788 18 0.417 20.4937408433 -6.2070418478 1.3287331980 # SOLV-1788-TIP3-H2-HT + 5796 1789 60 -0.834 16.2114668866 -20.5472003148 9.3165250812 # SOLV-1789-TIP3-OH2-OT + 5797 1789 18 0.417 15.4023842384 -20.0567495603 9.1258643788 # SOLV-1789-TIP3-H1-HT + 5798 1789 18 0.417 15.8671644901 -21.4627226343 9.2872583315 # SOLV-1789-TIP3-H2-HT + 5799 1790 60 -0.834 15.9860144709 -8.5661023155 7.6484526058 # SOLV-1790-TIP3-OH2-OT + 5800 1790 18 0.417 16.3228531505 -9.4231138992 7.9653756930 # SOLV-1790-TIP3-H1-HT + 5801 1790 18 0.417 16.2798642428 -7.9818229058 8.3584600135 # SOLV-1790-TIP3-H2-HT + 5802 1791 60 -0.834 21.7766380016 -10.0775087149 -4.9778389626 # SOLV-1791-TIP3-OH2-OT + 5803 1791 18 0.417 21.9476348911 -10.9754072595 -5.3170326502 # SOLV-1791-TIP3-H1-HT + 5804 1791 18 0.417 21.2722788912 -10.2820244769 -4.1590657837 # SOLV-1791-TIP3-H2-HT + 5805 1792 60 -0.834 20.6348498604 -10.3301696997 -2.5197530721 # SOLV-1792-TIP3-OH2-OT + 5806 1792 18 0.417 21.1663675420 -10.9747377385 -2.0098285525 # SOLV-1792-TIP3-H1-HT + 5807 1792 18 0.417 20.7948045812 -9.4942897971 -2.0355622988 # SOLV-1792-TIP3-H2-HT + 5808 1793 60 -0.834 23.7391780150 -8.0092799983 -1.9695447043 # SOLV-1793-TIP3-OH2-OT + 5809 1793 18 0.417 22.8064754464 -8.1704088705 -1.7263551397 # SOLV-1793-TIP3-H1-HT + 5810 1793 18 0.417 23.7344369623 -8.2249682866 -2.9223294068 # SOLV-1793-TIP3-H2-HT + 5811 1794 60 -0.834 22.9709617076 -19.0582851166 0.5479603138 # SOLV-1794-TIP3-OH2-OT + 5812 1794 18 0.417 23.8040173418 -19.3437681622 0.9881417355 # SOLV-1794-TIP3-H1-HT + 5813 1794 18 0.417 22.3571543712 -19.2928172792 1.2735296219 # SOLV-1794-TIP3-H2-HT + 5814 1795 60 -0.834 23.0212715824 -18.0453801448 9.2987981702 # SOLV-1795-TIP3-OH2-OT + 5815 1795 18 0.417 22.9207749730 -18.0535230531 10.2576154657 # SOLV-1795-TIP3-H1-HT + 5816 1795 18 0.417 23.9046339407 -18.4267452467 9.2105702270 # SOLV-1795-TIP3-H2-HT + 5817 1796 60 -0.834 21.0751139762 -7.7896649506 -1.4900516957 # SOLV-1796-TIP3-OH2-OT + 5818 1796 18 0.417 21.1250599728 -6.9148552090 -1.9285028353 # SOLV-1796-TIP3-H1-HT + 5819 1796 18 0.417 20.7177120381 -7.5388613420 -0.6094040695 # SOLV-1796-TIP3-H2-HT + 5820 1797 60 -0.834 19.5526583837 -20.8219834388 -2.1921277681 # SOLV-1797-TIP3-OH2-OT + 5821 1797 18 0.417 19.5074075091 -20.0310027264 -1.6222999353 # SOLV-1797-TIP3-H1-HT + 5822 1797 18 0.417 20.3612041559 -21.2473771279 -1.8530420014 # SOLV-1797-TIP3-H2-HT + 5823 1798 60 -0.834 17.9134848165 -10.5020036416 -3.3750512342 # SOLV-1798-TIP3-OH2-OT + 5824 1798 18 0.417 18.8057212147 -10.2802838330 -3.0519412081 # SOLV-1798-TIP3-H1-HT + 5825 1798 18 0.417 18.0514364546 -11.4637884723 -3.5412281106 # SOLV-1798-TIP3-H2-HT + 5826 1799 60 -0.834 15.8589740948 -18.0701930406 -3.8249813298 # SOLV-1799-TIP3-OH2-OT + 5827 1799 18 0.417 16.0239732808 -17.1310233581 -3.5895234001 # SOLV-1799-TIP3-H1-HT + 5828 1799 18 0.417 15.4173050658 -17.9687746574 -4.6718832949 # SOLV-1799-TIP3-H2-HT + 5829 1800 60 -0.834 16.9554631819 -22.9957605411 4.6469853729 # SOLV-1800-TIP3-OH2-OT + 5830 1800 18 0.417 16.8154378736 -22.9757634998 3.6759911459 # SOLV-1800-TIP3-H1-HT + 5831 1800 18 0.417 16.7849563044 -23.9226797315 4.8607280503 # SOLV-1800-TIP3-H2-HT + 5832 1801 60 -0.834 16.0308196795 -8.9273986956 0.6670783463 # SOLV-1801-TIP3-OH2-OT + 5833 1801 18 0.417 15.2407313878 -8.9750713338 1.2147460573 # SOLV-1801-TIP3-H1-HT + 5834 1801 18 0.417 15.7507490442 -8.3376104860 -0.0745211841 # SOLV-1801-TIP3-H2-HT + 5835 1802 60 -0.834 15.3145981118 -6.1667225407 12.4019035424 # SOLV-1802-TIP3-OH2-OT + 5836 1802 18 0.417 15.9915351644 -6.4466423292 13.0607570036 # SOLV-1802-TIP3-H1-HT + 5837 1802 18 0.417 14.9882022749 -7.0306004650 12.1014199973 # SOLV-1802-TIP3-H2-HT + 5838 1803 60 -0.834 19.5351722548 -7.7856866148 13.7644740957 # SOLV-1803-TIP3-OH2-OT + 5839 1803 18 0.417 20.3308877014 -8.2521212164 14.0527351388 # SOLV-1803-TIP3-H1-HT + 5840 1803 18 0.417 19.3878387287 -8.2057116023 12.8890507910 # SOLV-1803-TIP3-H2-HT + 5841 1804 60 -0.834 23.9176231673 -8.4219307126 -4.7868323239 # SOLV-1804-TIP3-OH2-OT + 5842 1804 18 0.417 23.1089410556 -8.9722092375 -4.8882998963 # SOLV-1804-TIP3-H1-HT + 5843 1804 18 0.417 24.5998316967 -9.1228742434 -4.6855580891 # SOLV-1804-TIP3-H2-HT + 5844 1805 60 -0.834 15.0274329641 -12.5909441574 13.2235885601 # SOLV-1805-TIP3-OH2-OT + 5845 1805 18 0.417 15.0860148480 -13.5569451317 13.0502057291 # SOLV-1805-TIP3-H1-HT + 5846 1805 18 0.417 14.3280205294 -12.3235175109 12.5880595650 # SOLV-1805-TIP3-H2-HT + 5847 1806 60 -0.834 21.7629805484 -12.6340761819 12.6312947035 # SOLV-1806-TIP3-OH2-OT + 5848 1806 18 0.417 21.5034682997 -12.0986706989 11.8436395910 # SOLV-1806-TIP3-H1-HT + 5849 1806 18 0.417 21.7132662067 -13.5436526945 12.2698385349 # SOLV-1806-TIP3-H2-HT + 5850 1807 60 -0.834 15.9187421251 -15.1712023981 12.7354724565 # SOLV-1807-TIP3-OH2-OT + 5851 1807 18 0.417 16.7138530802 -15.4706315288 12.2761965500 # SOLV-1807-TIP3-H1-HT + 5852 1807 18 0.417 16.1205601008 -15.3218091863 13.6806292013 # SOLV-1807-TIP3-H2-HT + 5853 1808 60 -0.834 20.9551047126 -14.4796509808 -1.9924312699 # SOLV-1808-TIP3-OH2-OT + 5854 1808 18 0.417 20.3088891423 -14.6567131161 -1.2908449964 # SOLV-1808-TIP3-H1-HT + 5855 1808 18 0.417 20.3605748781 -14.4200390511 -2.7625717284 # SOLV-1808-TIP3-H2-HT + 5856 1809 60 -0.834 19.9072783446 -16.3837804811 10.0377569241 # SOLV-1809-TIP3-OH2-OT + 5857 1809 18 0.417 19.1895319962 -15.7147540446 10.1253918096 # SOLV-1809-TIP3-H1-HT + 5858 1809 18 0.417 19.5981796656 -16.8088121574 9.2008264969 # SOLV-1809-TIP3-H2-HT + 5859 1810 60 -0.834 21.5770945898 -16.4619284587 -4.3330323507 # SOLV-1810-TIP3-OH2-OT + 5860 1810 18 0.417 21.5507931631 -16.0157077907 -5.2028918236 # SOLV-1810-TIP3-H1-HT + 5861 1810 18 0.417 22.2083476878 -15.9265229751 -3.8494137382 # SOLV-1810-TIP3-H2-HT + 5862 1811 60 -0.834 20.3823341477 -18.9023508007 11.0008122101 # SOLV-1811-TIP3-OH2-OT + 5863 1811 18 0.417 20.4465606806 -19.5402957612 10.2611241047 # SOLV-1811-TIP3-H1-HT + 5864 1811 18 0.417 20.2271192326 -18.0639883941 10.5115528810 # SOLV-1811-TIP3-H2-HT + 5865 1812 60 -0.834 20.7502481301 -20.6772776328 8.7920259097 # SOLV-1812-TIP3-OH2-OT + 5866 1812 18 0.417 21.2088743838 -20.1303456442 8.1195083496 # SOLV-1812-TIP3-H1-HT + 5867 1812 18 0.417 19.8430641315 -20.6659922750 8.4184139964 # SOLV-1812-TIP3-H2-HT + 5868 1813 60 -0.834 22.8931052127 -15.0855568484 8.9921131511 # SOLV-1813-TIP3-OH2-OT + 5869 1813 18 0.417 22.5789036941 -15.9654898709 8.7425915034 # SOLV-1813-TIP3-H1-HT + 5870 1813 18 0.417 22.2312681996 -14.5030494806 8.5523396860 # SOLV-1813-TIP3-H2-HT + 5871 1814 60 -0.834 18.7711748915 -18.3998396451 13.2094520210 # SOLV-1814-TIP3-OH2-OT + 5872 1814 18 0.417 17.9653187193 -18.9022939823 12.9636334844 # SOLV-1814-TIP3-H1-HT + 5873 1814 18 0.417 19.2579937582 -18.4220995032 12.3579945654 # SOLV-1814-TIP3-H2-HT + 5874 1815 60 -0.834 21.3510546531 -23.3508208121 8.7171048815 # SOLV-1815-TIP3-OH2-OT + 5875 1815 18 0.417 21.2278942437 -22.3989500516 8.9298107518 # SOLV-1815-TIP3-H1-HT + 5876 1815 18 0.417 20.6288822790 -23.4610755635 8.0808901558 # SOLV-1815-TIP3-H2-HT + 5877 1816 60 -0.834 22.5401329233 -18.8666680730 12.6330934316 # SOLV-1816-TIP3-OH2-OT + 5878 1816 18 0.417 22.1810230520 -19.3510405596 13.3941429052 # SOLV-1816-TIP3-H1-HT + 5879 1816 18 0.417 21.7574838645 -18.8923814787 12.0391207491 # SOLV-1816-TIP3-H2-HT + 5880 1817 60 -0.834 16.7518714752 -20.1938917089 12.6800736113 # SOLV-1817-TIP3-OH2-OT + 5881 1817 18 0.417 16.8343311066 -20.8977856516 12.0053660736 # SOLV-1817-TIP3-H1-HT + 5882 1817 18 0.417 16.8345379095 -20.7096157994 13.5096692242 # SOLV-1817-TIP3-H2-HT + 5883 1818 60 -0.834 22.2368921488 -22.2775220279 13.5355301547 # SOLV-1818-TIP3-OH2-OT + 5884 1818 18 0.417 22.0582449637 -22.5201111646 12.6243492766 # SOLV-1818-TIP3-H1-HT + 5885 1818 18 0.417 21.5366843185 -21.6110417865 13.7135439813 # SOLV-1818-TIP3-H2-HT + 5886 1819 60 -0.834 21.8746542357 -5.4037473037 -2.8401148181 # SOLV-1819-TIP3-OH2-OT + 5887 1819 18 0.417 22.6925832250 -5.8023717620 -3.1545346822 # SOLV-1819-TIP3-H1-HT + 5888 1819 18 0.417 21.7920391151 -4.6514191020 -3.4573850837 # SOLV-1819-TIP3-H2-HT + 5889 1820 60 -0.834 15.2234030585 -10.7768376853 -3.5855915782 # SOLV-1820-TIP3-OH2-OT + 5890 1820 18 0.417 16.1875340199 -10.6155423948 -3.4507912852 # SOLV-1820-TIP3-H1-HT + 5891 1820 18 0.417 15.2480979273 -11.5000552188 -4.2480575252 # SOLV-1820-TIP3-H2-HT + 5892 1821 60 -0.834 14.0690898552 -5.5706471264 1.5906484847 # SOLV-1821-TIP3-OH2-OT + 5893 1821 18 0.417 13.4536461047 -5.9679294009 0.9385658270 # SOLV-1821-TIP3-H1-HT + 5894 1821 18 0.417 14.2359388089 -6.3520371751 2.1633306626 # SOLV-1821-TIP3-H2-HT + 5895 1822 60 -0.834 14.5150959477 -7.6553958022 3.3203607934 # SOLV-1822-TIP3-OH2-OT + 5896 1822 18 0.417 14.1445947734 -8.4061221382 3.8127316737 # SOLV-1822-TIP3-H1-HT + 5897 1822 18 0.417 15.0346577402 -7.2291731560 4.0243242500 # SOLV-1822-TIP3-H2-HT + 5898 1823 60 -0.834 14.6835851510 -14.3505040607 5.9705927849 # SOLV-1823-TIP3-OH2-OT + 5899 1823 18 0.417 14.7662092179 -14.5812451436 5.0221757237 # SOLV-1823-TIP3-H1-HT + 5900 1823 18 0.417 15.5562460262 -14.6687599858 6.3104851294 # SOLV-1823-TIP3-H2-HT + 5901 1824 60 -0.834 14.2974624601 -19.1767820375 11.9408831754 # SOLV-1824-TIP3-OH2-OT + 5902 1824 18 0.417 15.2207287597 -19.4459702672 12.1296973644 # SOLV-1824-TIP3-H1-HT + 5903 1824 18 0.417 13.8458092873 -20.0405040903 12.0142193049 # SOLV-1824-TIP3-H2-HT + 5904 1825 60 -0.834 15.5340416701 -20.6273008587 4.9090958399 # SOLV-1825-TIP3-OH2-OT + 5905 1825 18 0.417 16.0187936663 -21.4792649705 4.9272443389 # SOLV-1825-TIP3-H1-HT + 5906 1825 18 0.417 16.1730172765 -20.0451836994 5.3346856946 # SOLV-1825-TIP3-H2-HT + 5907 1826 60 -0.834 13.7105491722 -17.8327281958 5.5801453815 # SOLV-1826-TIP3-OH2-OT + 5908 1826 18 0.417 14.4943799297 -17.8276228840 4.9952362038 # SOLV-1826-TIP3-H1-HT + 5909 1826 18 0.417 14.0144188616 -17.2701452000 6.3009667131 # SOLV-1826-TIP3-H2-HT + 5910 1827 60 -0.834 14.2261729348 -21.7604450338 -0.3366303962 # SOLV-1827-TIP3-OH2-OT + 5911 1827 18 0.417 13.2777070449 -21.6142279371 -0.1615955320 # SOLV-1827-TIP3-H1-HT + 5912 1827 18 0.417 14.4273831039 -20.9681384119 -0.8788091661 # SOLV-1827-TIP3-H2-HT + 5913 1828 60 -0.834 14.4887799234 -22.4621661661 8.4648721450 # SOLV-1828-TIP3-OH2-OT + 5914 1828 18 0.417 13.6472569056 -22.7320184723 8.8609429627 # SOLV-1828-TIP3-H1-HT + 5915 1828 18 0.417 14.1804152578 -21.9373125655 7.7052505214 # SOLV-1828-TIP3-H2-HT + 5916 1829 60 -0.834 16.3532069393 -9.1762363157 12.2450260968 # SOLV-1829-TIP3-OH2-OT + 5917 1829 18 0.417 15.4526793410 -9.1417671435 11.8715577513 # SOLV-1829-TIP3-H1-HT + 5918 1829 18 0.417 16.2110732572 -9.6868379640 13.0509976057 # SOLV-1829-TIP3-H2-HT + 5919 1830 60 -0.834 19.3493865150 -8.3528263686 8.6913973074 # SOLV-1830-TIP3-OH2-OT + 5920 1830 18 0.417 19.1545228017 -7.4234269006 8.4533658226 # SOLV-1830-TIP3-H1-HT + 5921 1830 18 0.417 20.2751676731 -8.3817927683 8.3640332677 # SOLV-1830-TIP3-H2-HT + 5922 1831 60 -0.834 16.5675157591 -5.3815804058 8.6638634735 # SOLV-1831-TIP3-OH2-OT + 5923 1831 18 0.417 15.8002861960 -4.8911509982 8.2949219704 # SOLV-1831-TIP3-H1-HT + 5924 1831 18 0.417 16.5493909006 -5.0684987865 9.5738321423 # SOLV-1831-TIP3-H2-HT + 5925 1832 60 -0.834 19.1976084383 -5.6961767123 7.9527322233 # SOLV-1832-TIP3-OH2-OT + 5926 1832 18 0.417 18.2451423413 -5.5567921415 8.1505551077 # SOLV-1832-TIP3-H1-HT + 5927 1832 18 0.417 19.2741508842 -5.2202988153 7.0996567164 # SOLV-1832-TIP3-H2-HT + 5928 1833 60 -0.834 23.4887198191 -6.2013952120 6.6977100462 # SOLV-1833-TIP3-OH2-OT + 5929 1833 18 0.417 23.0952992456 -5.7659150596 5.9210063690 # SOLV-1833-TIP3-H1-HT + 5930 1833 18 0.417 23.9260327136 -5.4560791137 7.1471035598 # SOLV-1833-TIP3-H2-HT + 5931 1834 60 -0.834 16.0325128862 -6.7602149062 5.5287811424 # SOLV-1834-TIP3-OH2-OT + 5932 1834 18 0.417 16.0308665144 -7.3190789971 6.3354243249 # SOLV-1834-TIP3-H1-HT + 5933 1834 18 0.417 16.8457782643 -7.1234491048 5.1060457396 # SOLV-1834-TIP3-H2-HT + 5934 1835 60 -0.834 18.1613558130 -8.0159622680 4.4572702013 # SOLV-1835-TIP3-OH2-OT + 5935 1835 18 0.417 18.0283582912 -8.9582002333 4.7183140550 # SOLV-1835-TIP3-H1-HT + 5936 1835 18 0.417 19.0827204221 -7.8792960077 4.7677328363 # SOLV-1835-TIP3-H2-HT + 5937 1836 60 -0.834 20.7725510652 -7.7873218534 5.3601636922 # SOLV-1836-TIP3-OH2-OT + 5938 1836 18 0.417 20.8587412091 -8.7259041990 5.0921963011 # SOLV-1836-TIP3-H1-HT + 5939 1836 18 0.417 21.1741466129 -7.8516671863 6.2540609948 # SOLV-1836-TIP3-H2-HT + 5940 1837 60 -0.834 16.7221103946 -23.1129258953 1.8970455131 # SOLV-1837-TIP3-OH2-OT + 5941 1837 18 0.417 16.2545484085 -23.4059788785 1.1062255253 # SOLV-1837-TIP3-H1-HT + 5942 1837 18 0.417 17.5169948818 -23.7007821840 1.9262317449 # SOLV-1837-TIP3-H2-HT + 5943 1838 60 -0.834 16.0887058800 -23.1950940106 -1.9054029648 # SOLV-1838-TIP3-OH2-OT + 5944 1838 18 0.417 16.4041120650 -22.5030051287 -2.5238234389 # SOLV-1838-TIP3-H1-HT + 5945 1838 18 0.417 15.4412678425 -22.6965822832 -1.3665287427 # SOLV-1838-TIP3-H2-HT + 5946 1839 60 -0.834 21.5664369467 -22.8126636421 1.3336855063 # SOLV-1839-TIP3-OH2-OT + 5947 1839 18 0.417 21.9456138162 -22.1722988485 1.9603213720 # SOLV-1839-TIP3-H1-HT + 5948 1839 18 0.417 21.1695711935 -23.4323370606 1.9605293369 # SOLV-1839-TIP3-H2-HT + 5949 1840 60 -0.834 15.4265902943 -7.2382021559 -1.4231022248 # SOLV-1840-TIP3-OH2-OT + 5950 1840 18 0.417 14.6714122207 -7.3081925363 -2.0333177320 # SOLV-1840-TIP3-H1-HT + 5951 1840 18 0.417 15.6193072537 -6.2810187561 -1.5267204081 # SOLV-1840-TIP3-H2-HT + 5952 1841 60 -0.834 17.4205725082 -21.5883055260 -3.7948842446 # SOLV-1841-TIP3-OH2-OT + 5953 1841 18 0.417 17.8734745792 -22.2917811855 -4.2994628871 # SOLV-1841-TIP3-H1-HT + 5954 1841 18 0.417 18.1478915067 -21.2632597145 -3.2211358722 # SOLV-1841-TIP3-H2-HT + 5955 1842 60 -0.834 22.1281819937 -21.3850108208 -0.8750398145 # SOLV-1842-TIP3-OH2-OT + 5956 1842 18 0.417 21.8788078343 -21.9844187567 -0.1247697254 # SOLV-1842-TIP3-H1-HT + 5957 1842 18 0.417 22.2596059458 -20.5411117178 -0.4035781642 # SOLV-1842-TIP3-H2-HT + 5958 1843 60 -0.834 16.7071338290 -22.9296099610 11.5665896828 # SOLV-1843-TIP3-OH2-OT + 5959 1843 18 0.417 16.1364191904 -23.6928372084 11.7729269191 # SOLV-1843-TIP3-H1-HT + 5960 1843 18 0.417 17.4079590037 -23.0846088139 12.2269792516 # SOLV-1843-TIP3-H2-HT + 5961 1844 60 -0.834 18.5852728237 -23.5842188254 13.5045189318 # SOLV-1844-TIP3-OH2-OT + 5962 1844 18 0.417 19.5493610294 -23.5661871694 13.5062459407 # SOLV-1844-TIP3-H1-HT + 5963 1844 18 0.417 18.3995700107 -24.5190442984 13.6683743110 # SOLV-1844-TIP3-H2-HT + 5964 1845 60 -0.834 17.1783473898 -6.6706842588 -4.4129250667 # SOLV-1845-TIP3-OH2-OT + 5965 1845 18 0.417 16.9368403602 -6.9573132674 -3.5203022494 # SOLV-1845-TIP3-H1-HT + 5966 1845 18 0.417 18.0083161556 -7.1816854215 -4.5603700040 # SOLV-1845-TIP3-H2-HT + 5967 1846 60 -0.834 -12.2092847015 4.8637947960 2.2389349767 # SOLV-1846-TIP3-OH2-OT + 5968 1846 18 0.417 -12.2903074625 5.7320235669 1.7853299954 # SOLV-1846-TIP3-H1-HT + 5969 1846 18 0.417 -12.5096039215 4.2624261538 1.5549358959 # SOLV-1846-TIP3-H2-HT + 5970 1847 60 -0.834 -13.0007058758 4.1451804639 5.5652972465 # SOLV-1847-TIP3-OH2-OT + 5971 1847 18 0.417 -13.2157880522 3.4165912729 6.1674785153 # SOLV-1847-TIP3-H1-HT + 5972 1847 18 0.417 -13.1454754438 3.7631061472 4.6886476220 # SOLV-1847-TIP3-H2-HT + 5973 1848 60 -0.834 -20.8949798154 3.5895886345 6.9398418421 # SOLV-1848-TIP3-OH2-OT + 5974 1848 18 0.417 -20.8200209241 2.7622354729 7.4476777955 # SOLV-1848-TIP3-H1-HT + 5975 1848 18 0.417 -19.9714203927 3.8747205364 6.8869135207 # SOLV-1848-TIP3-H2-HT + 5976 1849 60 -0.834 -9.2212356257 7.1106681056 3.8494683742 # SOLV-1849-TIP3-OH2-OT + 5977 1849 18 0.417 -10.0820741681 6.7927424590 4.1323415604 # SOLV-1849-TIP3-H1-HT + 5978 1849 18 0.417 -8.9809090025 7.7451266232 4.5502474242 # SOLV-1849-TIP3-H2-HT + 5979 1850 60 -0.834 -19.6500058906 8.2172935634 5.2958333622 # SOLV-1850-TIP3-OH2-OT + 5980 1850 18 0.417 -19.8758137722 7.3028023681 5.0221201973 # SOLV-1850-TIP3-H1-HT + 5981 1850 18 0.417 -18.6781563877 8.1415912788 5.3724519710 # SOLV-1850-TIP3-H2-HT + 5982 1851 60 -0.834 -22.9823592781 1.8883179039 0.9780174923 # SOLV-1851-TIP3-OH2-OT + 5983 1851 18 0.417 -23.3021249415 2.6613562940 1.4692959129 # SOLV-1851-TIP3-H1-HT + 5984 1851 18 0.417 -23.7710652565 1.5835343929 0.5119931029 # SOLV-1851-TIP3-H2-HT + 5985 1852 60 -0.834 -22.5216372622 3.7386293920 3.2762604924 # SOLV-1852-TIP3-OH2-OT + 5986 1852 18 0.417 -22.1547611547 2.8558742979 3.4907350116 # SOLV-1852-TIP3-H1-HT + 5987 1852 18 0.417 -21.7567396238 4.2117516077 2.9296296013 # SOLV-1852-TIP3-H2-HT + 5988 1853 60 -0.834 -12.0026691830 12.1379838736 4.2471567557 # SOLV-1853-TIP3-OH2-OT + 5989 1853 18 0.417 -11.6314059968 11.5212921000 3.5826624997 # SOLV-1853-TIP3-H1-HT + 5990 1853 18 0.417 -12.5044204226 11.5407142772 4.8108877674 # SOLV-1853-TIP3-H2-HT + 5991 1854 60 -0.834 -14.7995395124 6.5344809672 5.9588011318 # SOLV-1854-TIP3-OH2-OT + 5992 1854 18 0.417 -14.3132207911 5.8922570078 5.4166037714 # SOLV-1854-TIP3-H1-HT + 5993 1854 18 0.417 -14.0719413599 6.7965121599 6.5626638171 # SOLV-1854-TIP3-H2-HT + 5994 1855 60 -0.834 -11.6288605855 0.9374678967 5.8884532835 # SOLV-1855-TIP3-OH2-OT + 5995 1855 18 0.417 -11.4582539688 -0.0152019087 6.0309183302 # SOLV-1855-TIP3-H1-HT + 5996 1855 18 0.417 -11.4992878171 1.0106947857 4.9369602419 # SOLV-1855-TIP3-H2-HT + 5997 1856 60 -0.834 -18.1646022342 -1.0589186117 3.3261386058 # SOLV-1856-TIP3-OH2-OT + 5998 1856 18 0.417 -18.0381982661 -0.2299415145 2.8189761608 # SOLV-1856-TIP3-H1-HT + 5999 1856 18 0.417 -18.6868444807 -1.5814331572 2.6743758675 # SOLV-1856-TIP3-H2-HT + 6000 1857 60 -0.834 -21.7292735609 1.2019822504 3.9806314793 # SOLV-1857-TIP3-OH2-OT + 6001 1857 18 0.417 -21.0453726195 0.6661290792 4.4263416521 # SOLV-1857-TIP3-H1-HT + 6002 1857 18 0.417 -21.6352122951 0.8670212864 3.0667717353 # SOLV-1857-TIP3-H2-HT + 6003 1858 60 -0.834 -16.8031485866 2.7638179250 3.6866660372 # SOLV-1858-TIP3-OH2-OT + 6004 1858 18 0.417 -15.9425335539 2.3241591915 3.8290493531 # SOLV-1858-TIP3-H1-HT + 6005 1858 18 0.417 -17.2083203032 2.1673777197 3.0200208892 # SOLV-1858-TIP3-H2-HT + 6006 1859 60 -0.834 -5.4959260157 -0.6987038011 9.2846233525 # SOLV-1859-TIP3-OH2-OT + 6007 1859 18 0.417 -6.0881017231 -0.0255040602 8.8937768190 # SOLV-1859-TIP3-H1-HT + 6008 1859 18 0.417 -5.1281225627 -0.2243804298 10.0505255963 # SOLV-1859-TIP3-H2-HT + 6009 1860 60 -0.834 -19.3173806640 -2.0478805764 7.4956678783 # SOLV-1860-TIP3-OH2-OT + 6010 1860 18 0.417 -19.6625342375 -1.4925157604 6.7710581722 # SOLV-1860-TIP3-H1-HT + 6011 1860 18 0.417 -20.0706443281 -2.0238716272 8.1257924493 # SOLV-1860-TIP3-H2-HT + 6012 1861 60 -0.834 -12.6220821725 7.1942758577 0.7475155185 # SOLV-1861-TIP3-OH2-OT + 6013 1861 18 0.417 -12.4818003434 7.4705506147 -0.1721871875 # SOLV-1861-TIP3-H1-HT + 6014 1861 18 0.417 -12.9407899343 8.0396635200 1.1317583948 # SOLV-1861-TIP3-H2-HT + 6015 1862 60 -0.834 -16.7224841411 5.4902025873 7.5846388443 # SOLV-1862-TIP3-OH2-OT + 6016 1862 18 0.417 -17.2762700633 6.2354738209 7.9072988769 # SOLV-1862-TIP3-H1-HT + 6017 1862 18 0.417 -16.0410019590 5.9801626557 7.0728853696 # SOLV-1862-TIP3-H2-HT + 6018 1863 60 -0.834 -8.9560536524 -1.8834434123 4.5715479781 # SOLV-1863-TIP3-OH2-OT + 6019 1863 18 0.417 -9.8861988966 -2.0813245787 4.8198650071 # SOLV-1863-TIP3-H1-HT + 6020 1863 18 0.417 -8.9767583866 -0.9243247566 4.5458481214 # SOLV-1863-TIP3-H2-HT + 6021 1864 60 -0.834 -19.8507227199 -0.3616725556 5.3308338081 # SOLV-1864-TIP3-OH2-OT + 6022 1864 18 0.417 -19.2671249669 0.2613043413 5.8139197325 # SOLV-1864-TIP3-H1-HT + 6023 1864 18 0.417 -19.2164843735 -0.6961136172 4.6524121699 # SOLV-1864-TIP3-H2-HT + 6024 1865 60 -0.834 -18.3104655861 7.6496856165 8.5090258966 # SOLV-1865-TIP3-OH2-OT + 6025 1865 18 0.417 -18.3231844701 8.6108119658 8.3205890476 # SOLV-1865-TIP3-H1-HT + 6026 1865 18 0.417 -19.2584582984 7.5309237674 8.7390966535 # SOLV-1865-TIP3-H2-HT + 6027 1866 60 -0.834 -22.4380698218 7.2383040171 -0.7442300953 # SOLV-1866-TIP3-OH2-OT + 6028 1866 18 0.417 -23.3960091393 7.3639792565 -0.8395378157 # SOLV-1866-TIP3-H1-HT + 6029 1866 18 0.417 -22.1402864045 8.0872690100 -0.3791986265 # SOLV-1866-TIP3-H2-HT + 6030 1867 60 -0.834 -8.7891132806 9.0698395335 5.9435918197 # SOLV-1867-TIP3-OH2-OT + 6031 1867 18 0.417 -9.7581668559 9.1217633522 6.1149004477 # SOLV-1867-TIP3-H1-HT + 6032 1867 18 0.417 -8.5846523042 10.0056706135 5.7343541426 # SOLV-1867-TIP3-H2-HT + 6033 1868 60 -0.834 -8.5091870135 -3.1128296744 7.5077115291 # SOLV-1868-TIP3-OH2-OT + 6034 1868 18 0.417 -9.2209059075 -2.5728676114 7.1350032684 # SOLV-1868-TIP3-H1-HT + 6035 1868 18 0.417 -7.7341516201 -2.7558347811 7.0487652139 # SOLV-1868-TIP3-H2-HT + 6036 1869 60 -0.834 -15.8250270107 -5.0470534897 5.0410043282 # SOLV-1869-TIP3-OH2-OT + 6037 1869 18 0.417 -16.1514271982 -5.9683035492 4.9589192032 # SOLV-1869-TIP3-H1-HT + 6038 1869 18 0.417 -16.6564845114 -4.5950205834 5.3127915203 # SOLV-1869-TIP3-H2-HT + 6039 1870 60 -0.834 -10.8069863183 10.7183786294 2.1690071545 # SOLV-1870-TIP3-OH2-OT + 6040 1870 18 0.417 -10.3484408577 9.8800627036 1.9162829209 # SOLV-1870-TIP3-H1-HT + 6041 1870 18 0.417 -10.0426591639 11.3421238222 2.1393520840 # SOLV-1870-TIP3-H2-HT + 6042 1871 60 -0.834 -9.5483637311 8.4254099922 1.3631227311 # SOLV-1871-TIP3-OH2-OT + 6043 1871 18 0.417 -9.3872795976 7.7786124587 0.6579220945 # SOLV-1871-TIP3-H1-HT + 6044 1871 18 0.417 -9.2991292988 7.9176189232 2.1609103422 # SOLV-1871-TIP3-H2-HT + 6045 1872 60 -0.834 -7.7694502831 7.0461860553 9.5819142286 # SOLV-1872-TIP3-OH2-OT + 6046 1872 18 0.417 -7.7824005568 6.4763975672 8.7850076945 # SOLV-1872-TIP3-H1-HT + 6047 1872 18 0.417 -7.6826943872 7.9419646134 9.1844632621 # SOLV-1872-TIP3-H2-HT + 6048 1873 60 -0.834 -13.6328221598 3.6062848062 -1.0082747218 # SOLV-1873-TIP3-OH2-OT + 6049 1873 18 0.417 -13.5815577075 4.5564461821 -0.8491735110 # SOLV-1873-TIP3-H1-HT + 6050 1873 18 0.417 -12.7624001156 3.2702431461 -0.7366488407 # SOLV-1873-TIP3-H2-HT + 6051 1874 60 -0.834 -6.1343427645 3.3728311083 7.9041962521 # SOLV-1874-TIP3-OH2-OT + 6052 1874 18 0.417 -6.7488760539 4.1267094701 7.7758121692 # SOLV-1874-TIP3-H1-HT + 6053 1874 18 0.417 -5.6182543649 3.3905587081 7.0884356117 # SOLV-1874-TIP3-H2-HT + 6054 1875 60 -0.834 -10.2390476251 2.4478328563 9.5963184715 # SOLV-1875-TIP3-OH2-OT + 6055 1875 18 0.417 -10.1928647186 2.9047596576 10.4669499875 # SOLV-1875-TIP3-H1-HT + 6056 1875 18 0.417 -10.0256472226 3.1884055119 9.0157037207 # SOLV-1875-TIP3-H2-HT + 6057 1876 60 -0.834 -18.3262212892 4.7469761826 2.3357807375 # SOLV-1876-TIP3-OH2-OT + 6058 1876 18 0.417 -18.5013092116 4.4303234292 1.4252591576 # SOLV-1876-TIP3-H1-HT + 6059 1876 18 0.417 -17.7065256370 4.0740957813 2.6758658020 # SOLV-1876-TIP3-H2-HT + 6060 1877 60 -0.834 -16.8573004378 8.3266169609 4.9267682836 # SOLV-1877-TIP3-OH2-OT + 6061 1877 18 0.417 -16.7700948073 8.3367240307 3.9538285710 # SOLV-1877-TIP3-H1-HT + 6062 1877 18 0.417 -16.1438678129 7.7186717552 5.2032695959 # SOLV-1877-TIP3-H2-HT + 6063 1878 60 -0.834 -18.1119257773 3.7136926294 5.9849549118 # SOLV-1878-TIP3-OH2-OT + 6064 1878 18 0.417 -17.5734889790 3.5556648927 5.1761773477 # SOLV-1878-TIP3-H1-HT + 6065 1878 18 0.417 -17.5539612608 4.3529104241 6.4818638244 # SOLV-1878-TIP3-H2-HT + 6066 1879 60 -0.834 -11.3915206756 9.1742863081 6.6759698232 # SOLV-1879-TIP3-OH2-OT + 6067 1879 18 0.417 -11.6061541736 9.9233345140 7.2633631123 # SOLV-1879-TIP3-H1-HT + 6068 1879 18 0.417 -11.9035974960 8.4384964803 7.0632211245 # SOLV-1879-TIP3-H2-HT + 6069 1880 60 -0.834 -16.7497215398 8.1021229374 10.7045911938 # SOLV-1880-TIP3-OH2-OT + 6070 1880 18 0.417 -17.3655335615 8.7609785715 11.0983102303 # SOLV-1880-TIP3-H1-HT + 6071 1880 18 0.417 -17.2788117634 7.8247805219 9.9253539477 # SOLV-1880-TIP3-H2-HT + 6072 1881 60 -0.834 -20.0439725031 3.8087225893 10.3042526431 # SOLV-1881-TIP3-OH2-OT + 6073 1881 18 0.417 -19.9341513374 4.6486983324 10.8024531214 # SOLV-1881-TIP3-H1-HT + 6074 1881 18 0.417 -20.9333398600 3.9566057882 9.9311481354 # SOLV-1881-TIP3-H2-HT + 6075 1882 60 -0.834 -13.2552089637 9.8192906750 1.4629093897 # SOLV-1882-TIP3-OH2-OT + 6076 1882 18 0.417 -12.3765178964 10.1487179992 1.7460568727 # SOLV-1882-TIP3-H1-HT + 6077 1882 18 0.417 -13.6142819531 10.5950651797 1.0131288823 # SOLV-1882-TIP3-H2-HT + 6078 1883 60 -0.834 -18.7159210832 9.8634626211 11.4023409724 # SOLV-1883-TIP3-OH2-OT + 6079 1883 18 0.417 -18.7948595927 10.1536950625 10.4721774690 # SOLV-1883-TIP3-H1-HT + 6080 1883 18 0.417 -19.6438977251 9.6137489519 11.6194135897 # SOLV-1883-TIP3-H2-HT + 6081 1884 60 -0.834 -7.2954182007 -4.6644687655 -2.2458585482 # SOLV-1884-TIP3-OH2-OT + 6082 1884 18 0.417 -8.1055441914 -4.5914954276 -1.6902333359 # SOLV-1884-TIP3-H1-HT + 6083 1884 18 0.417 -7.3678184436 -3.8888576633 -2.8029117396 # SOLV-1884-TIP3-H2-HT + 6084 1885 60 -0.834 -19.1112449879 3.9917236483 -0.3066527215 # SOLV-1885-TIP3-OH2-OT + 6085 1885 18 0.417 -19.6404619677 4.6485815060 -0.8144168403 # SOLV-1885-TIP3-H1-HT + 6086 1885 18 0.417 -19.7454763039 3.2722158356 -0.2134398338 # SOLV-1885-TIP3-H2-HT + 6087 1886 60 -0.834 -6.2006103464 9.5910999743 -3.6641822908 # SOLV-1886-TIP3-OH2-OT + 6088 1886 18 0.417 -6.0217683377 10.5511112469 -3.5482122053 # SOLV-1886-TIP3-H1-HT + 6089 1886 18 0.417 -5.3089290877 9.2523342651 -3.7908329330 # SOLV-1886-TIP3-H2-HT + 6090 1887 60 -0.834 -23.0440680039 6.1593305685 8.8273174004 # SOLV-1887-TIP3-OH2-OT + 6091 1887 18 0.417 -23.5358727778 6.0911834457 7.9997250735 # SOLV-1887-TIP3-H1-HT + 6092 1887 18 0.417 -23.0079364302 5.2293912024 9.1237635625 # SOLV-1887-TIP3-H2-HT + 6093 1888 60 -0.834 -23.0906862543 9.0396914463 5.5371252245 # SOLV-1888-TIP3-OH2-OT + 6094 1888 18 0.417 -22.1629672773 8.7648877335 5.5105942373 # SOLV-1888-TIP3-H1-HT + 6095 1888 18 0.417 -23.0476540790 9.6763076330 6.2746966524 # SOLV-1888-TIP3-H2-HT + 6096 1889 60 -0.834 -5.1937534381 9.9179784031 11.5216798932 # SOLV-1889-TIP3-OH2-OT + 6097 1889 18 0.417 -5.3449627008 8.9587782626 11.4531088736 # SOLV-1889-TIP3-H1-HT + 6098 1889 18 0.417 -6.0938404229 10.2282126638 11.7584242710 # SOLV-1889-TIP3-H2-HT + 6099 1890 60 -0.834 -14.3507708945 9.1982656930 10.0799571680 # SOLV-1890-TIP3-OH2-OT + 6100 1890 18 0.417 -14.3779218399 10.0620077531 10.5481196633 # SOLV-1890-TIP3-H1-HT + 6101 1890 18 0.417 -15.2338350837 8.8388569562 10.3220119216 # SOLV-1890-TIP3-H2-HT + 6102 1891 60 -0.834 -13.4975879189 12.8158702268 -0.0056531631 # SOLV-1891-TIP3-OH2-OT + 6103 1891 18 0.417 -13.7909918420 12.8644569156 -0.9311487155 # SOLV-1891-TIP3-H1-HT + 6104 1891 18 0.417 -13.8067312273 13.6712429477 0.3485364089 # SOLV-1891-TIP3-H2-HT + 6105 1892 60 -0.834 -20.1908182225 11.7604966983 1.9387331827 # SOLV-1892-TIP3-OH2-OT + 6106 1892 18 0.417 -19.9980615421 11.4124758743 2.8360807752 # SOLV-1892-TIP3-H1-HT + 6107 1892 18 0.417 -20.6448323249 11.0013354002 1.5207703204 # SOLV-1892-TIP3-H2-HT + 6108 1893 60 -0.834 -10.7649307765 12.3407108319 -3.2569930621 # SOLV-1893-TIP3-OH2-OT + 6109 1893 18 0.417 -10.2682760328 11.5864654727 -3.6463543424 # SOLV-1893-TIP3-H1-HT + 6110 1893 18 0.417 -10.6213480317 12.1948394313 -2.2981164505 # SOLV-1893-TIP3-H2-HT + 6111 1894 60 -0.834 -10.8708548940 12.2175734129 -0.4862880704 # SOLV-1894-TIP3-OH2-OT + 6112 1894 18 0.417 -11.8174300068 12.3438556811 -0.2555096038 # SOLV-1894-TIP3-H1-HT + 6113 1894 18 0.417 -10.5810795453 11.6331784762 0.2311364201 # SOLV-1894-TIP3-H2-HT + 6114 1895 60 -0.834 -8.2789714343 1.1097320106 11.8809682216 # SOLV-1895-TIP3-OH2-OT + 6115 1895 18 0.417 -8.5739427529 1.3403474863 10.9909662658 # SOLV-1895-TIP3-H1-HT + 6116 1895 18 0.417 -8.2260090850 0.1357975297 11.8056875958 # SOLV-1895-TIP3-H2-HT + 6117 1896 60 -0.834 -20.8986071725 7.7506999295 9.3955917701 # SOLV-1896-TIP3-OH2-OT + 6118 1896 18 0.417 -20.7974126692 7.5396494158 10.3364062632 # SOLV-1896-TIP3-H1-HT + 6119 1896 18 0.417 -21.7185846732 7.2538549759 9.1735551044 # SOLV-1896-TIP3-H2-HT + 6120 1897 60 -0.834 -18.2781303539 -3.9683755150 5.7744580783 # SOLV-1897-TIP3-OH2-OT + 6121 1897 18 0.417 -19.0934910939 -4.0462273491 5.2285606357 # SOLV-1897-TIP3-H1-HT + 6122 1897 18 0.417 -18.5660546725 -3.2705126741 6.3976596927 # SOLV-1897-TIP3-H2-HT + 6123 1898 60 -0.834 -13.4804989158 -4.2821759953 9.1360449899 # SOLV-1898-TIP3-OH2-OT + 6124 1898 18 0.417 -12.9939066433 -4.7666018840 9.8376853738 # SOLV-1898-TIP3-H1-HT + 6125 1898 18 0.417 -14.4146656217 -4.4750354086 9.3549385701 # SOLV-1898-TIP3-H2-HT + 6126 1899 60 -0.834 -10.6349107281 -0.3943171079 9.7305113659 # SOLV-1899-TIP3-OH2-OT + 6127 1899 18 0.417 -11.1840309564 -0.5473522450 10.5286999672 # SOLV-1899-TIP3-H1-HT + 6128 1899 18 0.417 -10.6004009923 0.5791716549 9.6762846743 # SOLV-1899-TIP3-H2-HT + 6129 1900 60 -0.834 -9.7856343416 4.5237455327 -4.5560650337 # SOLV-1900-TIP3-OH2-OT + 6130 1900 18 0.417 -9.6192570119 4.2326043278 -5.4684389010 # SOLV-1900-TIP3-H1-HT + 6131 1900 18 0.417 -8.8784104717 4.6083367471 -4.2206376983 # SOLV-1900-TIP3-H2-HT + 6132 1901 60 -0.834 -18.2089594909 1.1410284314 6.9063248884 # SOLV-1901-TIP3-OH2-OT + 6133 1901 18 0.417 -18.9091082696 1.1744996392 7.5950338970 # SOLV-1901-TIP3-H1-HT + 6134 1901 18 0.417 -18.2088979134 2.0690803574 6.5818966789 # SOLV-1901-TIP3-H2-HT + 6135 1902 60 -0.834 -18.0913444569 1.2053303628 1.7730978140 # SOLV-1902-TIP3-OH2-OT + 6136 1902 18 0.417 -19.0633284266 1.0623400160 1.6801463526 # SOLV-1902-TIP3-H1-HT + 6137 1902 18 0.417 -17.8232982278 1.0681027058 0.8395796272 # SOLV-1902-TIP3-H2-HT + 6138 1903 60 -0.834 -14.0003977738 1.4801726960 11.8928168565 # SOLV-1903-TIP3-OH2-OT + 6139 1903 18 0.417 -14.1285134746 1.1528717874 12.7963438494 # SOLV-1903-TIP3-H1-HT + 6140 1903 18 0.417 -13.0289186008 1.5139818727 11.8660997519 # SOLV-1903-TIP3-H2-HT + 6141 1904 60 -0.834 -20.3949684532 1.2866537798 8.5539737210 # SOLV-1904-TIP3-OH2-OT + 6142 1904 18 0.417 -20.6363660887 1.8072560251 9.3337002522 # SOLV-1904-TIP3-H1-HT + 6143 1904 18 0.417 -20.8629966975 0.4483018543 8.7163893388 # SOLV-1904-TIP3-H2-HT + 6144 1905 60 -0.834 -23.0698981303 -1.1915368906 2.1679406512 # SOLV-1905-TIP3-OH2-OT + 6145 1905 18 0.417 -22.8525122559 -1.4391547256 3.0926771053 # SOLV-1905-TIP3-H1-HT + 6146 1905 18 0.417 -23.0321611751 -2.0484180782 1.7186445509 # SOLV-1905-TIP3-H2-HT + 6147 1906 60 -0.834 -22.4951661449 -0.5759846000 -1.6434146928 # SOLV-1906-TIP3-OH2-OT + 6148 1906 18 0.417 -22.0024805935 0.0949111874 -2.1519865818 # SOLV-1906-TIP3-H1-HT + 6149 1906 18 0.417 -23.0461914363 -0.9598955107 -2.3529414659 # SOLV-1906-TIP3-H2-HT + 6150 1907 60 -0.834 -12.9943459619 2.2347837447 7.8901939250 # SOLV-1907-TIP3-OH2-OT + 6151 1907 18 0.417 -12.5254475088 1.7226077151 7.1883854810 # SOLV-1907-TIP3-H1-HT + 6152 1907 18 0.417 -12.2804458961 2.3406224114 8.5282546759 # SOLV-1907-TIP3-H2-HT + 6153 1908 60 -0.834 -15.6732840193 -2.1164103176 2.8209762681 # SOLV-1908-TIP3-OH2-OT + 6154 1908 18 0.417 -16.5509191273 -1.7916043499 3.1165888013 # SOLV-1908-TIP3-H1-HT + 6155 1908 18 0.417 -15.0845621695 -1.7266028516 3.4822056016 # SOLV-1908-TIP3-H2-HT + 6156 1909 60 -0.834 -20.6603554199 0.4848067745 1.4209344400 # SOLV-1909-TIP3-OH2-OT + 6157 1909 18 0.417 -21.5115228512 0.8288345054 1.0686044627 # SOLV-1909-TIP3-H1-HT + 6158 1909 18 0.417 -20.7233091749 -0.4614871507 1.2023810291 # SOLV-1909-TIP3-H2-HT + 6159 1910 60 -0.834 -17.2836808779 0.7546072338 -0.8417677560 # SOLV-1910-TIP3-OH2-OT + 6160 1910 18 0.417 -16.3415463607 0.8140188996 -0.6458602016 # SOLV-1910-TIP3-H1-HT + 6161 1910 18 0.417 -17.3337758806 1.1864799248 -1.7139860833 # SOLV-1910-TIP3-H2-HT + 6162 1911 60 -0.834 -11.3861814749 -1.8237359057 5.9037801103 # SOLV-1911-TIP3-OH2-OT + 6163 1911 18 0.417 -11.8033373668 -1.8295282070 6.7959417381 # SOLV-1911-TIP3-H1-HT + 6164 1911 18 0.417 -12.1040435551 -2.2793546718 5.4085785843 # SOLV-1911-TIP3-H2-HT + 6165 1912 60 -0.834 -17.8130233425 1.4686330412 -3.4730882226 # SOLV-1912-TIP3-OH2-OT + 6166 1912 18 0.417 -18.6138609742 1.1143717309 -3.0644289263 # SOLV-1912-TIP3-H1-HT + 6167 1912 18 0.417 -18.1114121840 1.3666640175 -4.4204641227 # SOLV-1912-TIP3-H2-HT + 6168 1913 60 -0.834 -7.8030953197 13.5781845587 12.5308269102 # SOLV-1913-TIP3-OH2-OT + 6169 1913 18 0.417 -7.5352886386 13.9776674619 11.6832136766 # SOLV-1913-TIP3-H1-HT + 6170 1913 18 0.417 -7.0303195292 13.7962056019 13.0918292463 # SOLV-1913-TIP3-H2-HT + 6171 1914 60 -0.834 -20.1590344369 6.0736824353 11.9350645465 # SOLV-1914-TIP3-OH2-OT + 6172 1914 18 0.417 -19.4786870228 6.1941889538 12.6252653965 # SOLV-1914-TIP3-H1-HT + 6173 1914 18 0.417 -20.9574398571 6.3571637980 12.4104892966 # SOLV-1914-TIP3-H2-HT + 6174 1915 60 -0.834 -14.3136021772 1.2514954469 4.1046274076 # SOLV-1915-TIP3-OH2-OT + 6175 1915 18 0.417 -13.8751918496 1.1485637069 3.2407091528 # SOLV-1915-TIP3-H1-HT + 6176 1915 18 0.417 -13.9722496474 0.4826635359 4.5716309314 # SOLV-1915-TIP3-H2-HT + 6177 1916 60 -0.834 -19.5771986221 -2.3338220699 1.3245221000 # SOLV-1916-TIP3-OH2-OT + 6178 1916 18 0.417 -20.1479249381 -3.1054550674 1.5395912727 # SOLV-1916-TIP3-H1-HT + 6179 1916 18 0.417 -19.2227902825 -2.6002547991 0.4663099813 # SOLV-1916-TIP3-H2-HT + 6180 1917 60 -0.834 -15.6661762563 0.3838376837 7.3063283923 # SOLV-1917-TIP3-OH2-OT + 6181 1917 18 0.417 -16.5889322934 0.6462769246 7.0946070119 # SOLV-1917-TIP3-H1-HT + 6182 1917 18 0.417 -15.1649092722 1.0656346042 6.8208119129 # SOLV-1917-TIP3-H2-HT + 6183 1918 60 -0.834 -15.3763376029 6.3781209802 -1.3114859838 # SOLV-1918-TIP3-OH2-OT + 6184 1918 18 0.417 -15.9418123499 5.6723343046 -1.6824117193 # SOLV-1918-TIP3-H1-HT + 6185 1918 18 0.417 -15.6689564183 6.3907519845 -0.3715892960 # SOLV-1918-TIP3-H2-HT + 6186 1919 60 -0.834 -7.9516891365 5.3841911631 7.3494971805 # SOLV-1919-TIP3-OH2-OT + 6187 1919 18 0.417 -7.3755826070 5.8822206673 6.7317475581 # SOLV-1919-TIP3-H1-HT + 6188 1919 18 0.417 -8.7924002096 5.3141322942 6.8466947154 # SOLV-1919-TIP3-H2-HT + 6189 1920 60 -0.834 -13.7134426971 6.3753143467 10.0219817378 # SOLV-1920-TIP3-OH2-OT + 6190 1920 18 0.417 -13.3901250106 6.1769903135 10.9094750839 # SOLV-1920-TIP3-H1-HT + 6191 1920 18 0.417 -13.9801380041 7.3087135556 10.0959057811 # SOLV-1920-TIP3-H2-HT + 6192 1921 60 -0.834 -19.8357983843 5.5934237779 4.4844676124 # SOLV-1921-TIP3-OH2-OT + 6193 1921 18 0.417 -19.3084223702 5.4271690251 3.6746966482 # SOLV-1921-TIP3-H1-HT + 6194 1921 18 0.417 -19.5810050014 4.8425387636 5.0354206688 # SOLV-1921-TIP3-H2-HT + 6195 1922 60 -0.834 -13.0314352167 7.5686176011 -2.0688709958 # SOLV-1922-TIP3-OH2-OT + 6196 1922 18 0.417 -13.3573474992 8.4928841008 -1.9485089074 # SOLV-1922-TIP3-H1-HT + 6197 1922 18 0.417 -13.8370772357 7.0739563488 -1.8019158744 # SOLV-1922-TIP3-H2-HT + 6198 1923 60 -0.834 -22.8818846379 3.6589300242 9.9973717478 # SOLV-1923-TIP3-OH2-OT + 6199 1923 18 0.417 -22.8402224339 3.4094611562 10.9392885902 # SOLV-1923-TIP3-H1-HT + 6200 1923 18 0.417 -23.7023133375 3.2234205099 9.7054404860 # SOLV-1923-TIP3-H2-HT + 6201 1924 60 -0.834 -15.8219412704 3.6513673346 12.0915294477 # SOLV-1924-TIP3-OH2-OT + 6202 1924 18 0.417 -16.4920946799 3.3049846536 11.4721583406 # SOLV-1924-TIP3-H1-HT + 6203 1924 18 0.417 -15.0514656224 3.0916266600 11.8816914808 # SOLV-1924-TIP3-H2-HT + 6204 1925 60 -0.834 -11.6012652380 8.7288495022 10.1218902062 # SOLV-1925-TIP3-OH2-OT + 6205 1925 18 0.417 -12.5412630338 8.9341862985 9.9610206202 # SOLV-1925-TIP3-H1-HT + 6206 1925 18 0.417 -11.4861619666 9.1173241619 11.0153277613 # SOLV-1925-TIP3-H2-HT + 6207 1926 60 -0.834 -5.5341544001 7.0202353129 11.1412331385 # SOLV-1926-TIP3-OH2-OT + 6208 1926 18 0.417 -6.4453839194 7.1297691058 10.7925206360 # SOLV-1926-TIP3-H1-HT + 6209 1926 18 0.417 -5.0467960653 6.9072605102 10.2951324302 # SOLV-1926-TIP3-H2-HT + 6210 1927 60 -0.834 -7.4080245846 9.8490037792 -1.1276049722 # SOLV-1927-TIP3-OH2-OT + 6211 1927 18 0.417 -7.8901839791 9.0592363949 -0.8544317251 # SOLV-1927-TIP3-H1-HT + 6212 1927 18 0.417 -7.0956791911 9.6097777356 -2.0190174917 # SOLV-1927-TIP3-H2-HT + 6213 1928 60 -0.834 -10.3078648851 4.7216010139 5.9949194055 # SOLV-1928-TIP3-OH2-OT + 6214 1928 18 0.417 -11.2787664719 4.6793470616 5.8652199637 # SOLV-1928-TIP3-H1-HT + 6215 1928 18 0.417 -10.0022353740 4.2494497317 5.2140142392 # SOLV-1928-TIP3-H2-HT + 6216 1929 60 -0.834 -17.4252444018 9.0396752419 2.1347442610 # SOLV-1929-TIP3-OH2-OT + 6217 1929 18 0.417 -17.1613398203 9.9084661633 1.7695106037 # SOLV-1929-TIP3-H1-HT + 6218 1929 18 0.417 -18.3698773010 9.0519254408 1.9416649018 # SOLV-1929-TIP3-H2-HT + 6219 1930 60 -0.834 -21.9076079709 3.7714453182 -3.5068100317 # SOLV-1930-TIP3-OH2-OT + 6220 1930 18 0.417 -21.2234373238 4.3134686739 -3.0564594765 # SOLV-1930-TIP3-H1-HT + 6221 1930 18 0.417 -22.6952316211 4.2407547911 -3.2012584356 # SOLV-1930-TIP3-H2-HT + 6222 1931 60 -0.834 -16.5468230529 6.5848977101 1.1872061524 # SOLV-1931-TIP3-OH2-OT + 6223 1931 18 0.417 -16.7056738604 7.4935318085 1.5110606696 # SOLV-1931-TIP3-H1-HT + 6224 1931 18 0.417 -17.1958170333 6.0762398745 1.7031417385 # SOLV-1931-TIP3-H2-HT + 6225 1932 60 -0.834 -15.6367635366 10.8166623328 7.8181366973 # SOLV-1932-TIP3-OH2-OT + 6226 1932 18 0.417 -15.0400091469 11.5626083550 7.5877933378 # SOLV-1932-TIP3-H1-HT + 6227 1932 18 0.417 -15.0453447404 10.2622284253 8.3510782288 # SOLV-1932-TIP3-H2-HT + 6228 1933 60 -0.834 -17.5513635087 11.7005421140 1.0152092858 # SOLV-1933-TIP3-OH2-OT + 6229 1933 18 0.417 -18.4932014544 11.8785031744 1.2050245390 # SOLV-1933-TIP3-H1-HT + 6230 1933 18 0.417 -17.1355587990 12.5351590295 1.3282967778 # SOLV-1933-TIP3-H2-HT + 6231 1934 60 -0.834 -12.5681529766 6.7839037860 7.5804837487 # SOLV-1934-TIP3-OH2-OT + 6232 1934 18 0.417 -12.9179888119 6.5706390685 8.4744582832 # SOLV-1934-TIP3-H1-HT + 6233 1934 18 0.417 -11.7581495355 6.2577301144 7.5636097636 # SOLV-1934-TIP3-H2-HT + 6234 1935 60 -0.834 -9.6858978827 7.9602616320 -3.2105247884 # SOLV-1935-TIP3-OH2-OT + 6235 1935 18 0.417 -9.4078928992 7.5647440217 -2.3587040708 # SOLV-1935-TIP3-H1-HT + 6236 1935 18 0.417 -10.6095920378 7.6707889583 -3.2657210362 # SOLV-1935-TIP3-H2-HT + 6237 1936 60 -0.834 -9.4952924593 11.2487362282 9.7695584631 # SOLV-1936-TIP3-OH2-OT + 6238 1936 18 0.417 -10.3363790403 10.9475212631 9.3759558737 # SOLV-1936-TIP3-H1-HT + 6239 1936 18 0.417 -9.3099815635 12.0317901995 9.2050092643 # SOLV-1936-TIP3-H2-HT + 6240 1937 60 -0.834 -5.4328473174 12.1997042534 -3.1301274248 # SOLV-1937-TIP3-OH2-OT + 6241 1937 18 0.417 -4.7791501193 12.9307329452 -3.1414695546 # SOLV-1937-TIP3-H1-HT + 6242 1937 18 0.417 -6.2402754910 12.7423999667 -3.0123633989 # SOLV-1937-TIP3-H2-HT + 6243 1938 60 -0.834 -21.2535945460 -1.6451568502 9.4979427195 # SOLV-1938-TIP3-OH2-OT + 6244 1938 18 0.417 -22.0301361785 -1.2837269784 9.9591979540 # SOLV-1938-TIP3-H1-HT + 6245 1938 18 0.417 -21.1396649880 -2.4841944433 9.9915067214 # SOLV-1938-TIP3-H2-HT + 6246 1939 60 -0.834 -8.8024631303 6.6880324770 -0.8653313223 # SOLV-1939-TIP3-OH2-OT + 6247 1939 18 0.417 -9.2500941717 5.8367509219 -0.8104909448 # SOLV-1939-TIP3-H1-HT + 6248 1939 18 0.417 -7.8688714368 6.4240074300 -0.6894702549 # SOLV-1939-TIP3-H2-HT + 6249 1940 60 -0.834 -21.7713891770 10.3590345373 7.6622198285 # SOLV-1940-TIP3-OH2-OT + 6250 1940 18 0.417 -21.4070248542 9.6044208563 8.1576191416 # SOLV-1940-TIP3-H1-HT + 6251 1940 18 0.417 -21.6303959041 11.0939053017 8.2772497260 # SOLV-1940-TIP3-H2-HT + 6252 1941 60 -0.834 -15.8650060111 8.8955184014 -4.8611161434 # SOLV-1941-TIP3-OH2-OT + 6253 1941 18 0.417 -15.8696910621 8.0229684139 -5.2994021551 # SOLV-1941-TIP3-H1-HT + 6254 1941 18 0.417 -16.3501637085 8.6977036721 -4.0354395823 # SOLV-1941-TIP3-H2-HT + 6255 1942 60 -0.834 -17.1174174064 8.4921096773 -2.4315321669 # SOLV-1942-TIP3-OH2-OT + 6256 1942 18 0.417 -16.4557643079 7.9648208660 -1.9488026794 # SOLV-1942-TIP3-H1-HT + 6257 1942 18 0.417 -16.9898284341 9.3891645266 -2.0480629815 # SOLV-1942-TIP3-H2-HT + 6258 1943 60 -0.834 -20.6033359749 5.6382223266 -1.9310607650 # SOLV-1943-TIP3-OH2-OT + 6259 1943 18 0.417 -21.2965144404 6.1530238562 -1.4482737165 # SOLV-1943-TIP3-H1-HT + 6260 1943 18 0.417 -20.1792451339 6.3903019056 -2.3966003273 # SOLV-1943-TIP3-H2-HT + 6261 1944 60 -0.834 -12.5861952226 -1.7852885974 8.2930073990 # SOLV-1944-TIP3-OH2-OT + 6262 1944 18 0.417 -11.8905338364 -1.4802549602 8.9049149129 # SOLV-1944-TIP3-H1-HT + 6263 1944 18 0.417 -12.8405757208 -2.6615766932 8.6530550310 # SOLV-1944-TIP3-H2-HT + 6264 1945 60 -0.834 -14.1329097322 10.0319078741 -1.7995962198 # SOLV-1945-TIP3-OH2-OT + 6265 1945 18 0.417 -15.0488444724 10.3346467184 -1.6356542712 # SOLV-1945-TIP3-H1-HT + 6266 1945 18 0.417 -13.7396005827 10.8639369837 -2.1156652069 # SOLV-1945-TIP3-H2-HT + 6267 1946 60 -0.834 -13.7144307837 -2.6415665736 0.9876430597 # SOLV-1946-TIP3-OH2-OT + 6268 1946 18 0.417 -14.4267482409 -2.4464149504 1.6269839392 # SOLV-1946-TIP3-H1-HT + 6269 1946 18 0.417 -13.2029336316 -1.8002753286 1.0662616566 # SOLV-1946-TIP3-H2-HT + 6270 1947 60 -0.834 -16.6494059911 11.0603073223 -1.5208046259 # SOLV-1947-TIP3-OH2-OT + 6271 1947 18 0.417 -16.6508484549 11.9156324195 -2.0079059704 # SOLV-1947-TIP3-H1-HT + 6272 1947 18 0.417 -16.9990247364 11.3398757681 -0.6473129717 # SOLV-1947-TIP3-H2-HT + 6273 1948 60 -0.834 -18.1826549325 -1.9025968051 -1.9762967695 # SOLV-1948-TIP3-OH2-OT + 6274 1948 18 0.417 -18.0435750339 -1.0835514999 -1.4767797680 # SOLV-1948-TIP3-H1-HT + 6275 1948 18 0.417 -17.2922564373 -2.2948724690 -1.8820516449 # SOLV-1948-TIP3-H2-HT + 6276 1949 60 -0.834 -8.0970019380 -1.3589070363 10.5730693369 # SOLV-1949-TIP3-OH2-OT + 6277 1949 18 0.417 -8.9355910022 -1.2883323189 10.0789156349 # SOLV-1949-TIP3-H1-HT + 6278 1949 18 0.417 -7.4357702608 -1.2051104387 9.8780588344 # SOLV-1949-TIP3-H2-HT + 6279 1950 60 -0.834 -19.7689449917 7.9456272573 -3.2008052911 # SOLV-1950-TIP3-OH2-OT + 6280 1950 18 0.417 -18.9650299189 8.3505129291 -2.8161927732 # SOLV-1950-TIP3-H1-HT + 6281 1950 18 0.417 -19.3550217852 7.4726366130 -3.9502051586 # SOLV-1950-TIP3-H2-HT + 6282 1951 60 -0.834 -21.4358355727 1.0426076677 -3.5086178473 # SOLV-1951-TIP3-OH2-OT + 6283 1951 18 0.417 -21.6167915861 2.0036229180 -3.5179229215 # SOLV-1951-TIP3-H1-HT + 6284 1951 18 0.417 -21.8114551528 0.7365497075 -4.3421189052 # SOLV-1951-TIP3-H2-HT + 6285 1952 60 -0.834 -8.1142142999 11.7967243035 5.9252589957 # SOLV-1952-TIP3-OH2-OT + 6286 1952 18 0.417 -8.2870319972 12.4939980258 5.2524029999 # SOLV-1952-TIP3-H1-HT + 6287 1952 18 0.417 -7.1383858667 11.9054575183 6.0335592907 # SOLV-1952-TIP3-H2-HT + 6288 1953 60 -0.834 -20.7364398846 -4.1969195649 4.6054120255 # SOLV-1953-TIP3-OH2-OT + 6289 1953 18 0.417 -20.8856311189 -4.3436341286 3.6473481078 # SOLV-1953-TIP3-H1-HT + 6290 1953 18 0.417 -21.0945866183 -5.0350257479 4.9826108787 # SOLV-1953-TIP3-H2-HT + 6291 1954 60 -0.834 -21.6405416984 9.8146406891 0.4865903333 # SOLV-1954-TIP3-OH2-OT + 6292 1954 18 0.417 -22.4871795347 10.0282079099 0.8860867815 # SOLV-1954-TIP3-H1-HT + 6293 1954 18 0.417 -21.6236497376 10.3943613877 -0.3049840010 # SOLV-1954-TIP3-H2-HT + 6294 1955 60 -0.834 -22.2840874493 12.7211633406 12.5837634281 # SOLV-1955-TIP3-OH2-OT + 6295 1955 18 0.417 -21.5423648127 12.5587708163 13.2021482048 # SOLV-1955-TIP3-H1-HT + 6296 1955 18 0.417 -22.9390582725 12.1123566793 12.9763633744 # SOLV-1955-TIP3-H2-HT + 6297 1956 60 -0.834 -18.0607955668 10.9693088137 13.8295904581 # SOLV-1956-TIP3-OH2-OT + 6298 1956 18 0.417 -17.2362167727 10.4804081913 13.9793184576 # SOLV-1956-TIP3-H1-HT + 6299 1956 18 0.417 -18.2965943919 10.6397288058 12.9375231107 # SOLV-1956-TIP3-H2-HT + 6300 1957 60 -0.834 -13.8063509747 10.7150358593 -4.9583100265 # SOLV-1957-TIP3-OH2-OT + 6301 1957 18 0.417 -14.4896079207 10.0162920473 -4.8337151228 # SOLV-1957-TIP3-H1-HT + 6302 1957 18 0.417 -13.0423413464 10.1876363454 -5.2611408741 # SOLV-1957-TIP3-H2-HT + 6303 1958 60 -0.834 -11.5759697972 9.5870411061 12.7098644912 # SOLV-1958-TIP3-OH2-OT + 6304 1958 18 0.417 -11.8149216978 8.7377791062 13.1504840555 # SOLV-1958-TIP3-H1-HT + 6305 1958 18 0.417 -10.8024766485 9.8752122560 13.2389296348 # SOLV-1958-TIP3-H2-HT + 6306 1959 60 -0.834 -9.4539291505 10.3283668610 -4.5693594747 # SOLV-1959-TIP3-OH2-OT + 6307 1959 18 0.417 -9.3919292092 9.4907291661 -4.0618213947 # SOLV-1959-TIP3-H1-HT + 6308 1959 18 0.417 -8.6727712522 10.2811378682 -5.1539869654 # SOLV-1959-TIP3-H2-HT + 6309 1960 60 -0.834 -22.8427338639 6.0580957081 12.9342423917 # SOLV-1960-TIP3-OH2-OT + 6310 1960 18 0.417 -22.7341837024 5.0987470194 12.8230652567 # SOLV-1960-TIP3-H1-HT + 6311 1960 18 0.417 -23.2346235000 6.3217815582 12.0887228128 # SOLV-1960-TIP3-H2-HT + 6312 1961 60 -0.834 -18.3668426929 6.1624571790 -4.6927263490 # SOLV-1961-TIP3-OH2-OT + 6313 1961 18 0.417 -17.9802598447 5.7392954954 -3.9045503171 # SOLV-1961-TIP3-H1-HT + 6314 1961 18 0.417 -17.5593291636 6.2531799313 -5.2445769567 # SOLV-1961-TIP3-H2-HT + 6315 1962 60 -0.834 -16.0508776900 6.4395692893 12.7414560154 # SOLV-1962-TIP3-OH2-OT + 6316 1962 18 0.417 -16.2189043793 6.9204227679 11.8993359079 # SOLV-1962-TIP3-H1-HT + 6317 1962 18 0.417 -15.7696494772 5.5611987809 12.4221670987 # SOLV-1962-TIP3-H2-HT + 6318 1963 60 -0.834 -12.5580739712 7.6083632764 -4.7816704911 # SOLV-1963-TIP3-OH2-OT + 6319 1963 18 0.417 -12.8534241478 7.5381989960 -3.8514425346 # SOLV-1963-TIP3-H1-HT + 6320 1963 18 0.417 -12.7176436583 6.7048855773 -5.1202697001 # SOLV-1963-TIP3-H2-HT + 6321 1964 60 -0.834 -10.3524083154 6.2717379441 10.1219746416 # SOLV-1964-TIP3-OH2-OT + 6322 1964 18 0.417 -9.4463200763 6.6265553437 10.0039509418 # SOLV-1964-TIP3-H1-HT + 6323 1964 18 0.417 -10.8697177586 7.1057924837 10.0857157867 # SOLV-1964-TIP3-H2-HT + 6324 1965 60 -0.834 -22.1263680225 3.2852924354 12.6968165364 # SOLV-1965-TIP3-OH2-OT + 6325 1965 18 0.417 -21.2301417803 3.0235250300 12.4527939600 # SOLV-1965-TIP3-H1-HT + 6326 1965 18 0.417 -22.0290772928 3.4177352848 13.6656381276 # SOLV-1965-TIP3-H2-HT + 6327 1966 60 -0.834 -17.2920588309 4.5202568341 -2.3438670062 # SOLV-1966-TIP3-OH2-OT + 6328 1966 18 0.417 -17.8060032256 4.4299201694 -1.5180706243 # SOLV-1966-TIP3-H1-HT + 6329 1966 18 0.417 -17.4029004108 3.6456874125 -2.7365371843 # SOLV-1966-TIP3-H2-HT + 6330 1967 60 -0.834 -17.5922136782 2.3825294319 10.3201546534 # SOLV-1967-TIP3-OH2-OT + 6331 1967 18 0.417 -18.4351162239 2.8709968169 10.1953854204 # SOLV-1967-TIP3-H1-HT + 6332 1967 18 0.417 -17.0281707579 2.7929996834 9.6270437399 # SOLV-1967-TIP3-H2-HT + 6333 1968 60 -0.834 -12.7294008875 4.8488720062 13.2549601158 # SOLV-1968-TIP3-OH2-OT + 6334 1968 18 0.417 -11.8127013442 4.5595322485 13.1516034191 # SOLV-1968-TIP3-H1-HT + 6335 1968 18 0.417 -13.0778279570 4.1735030159 13.8628844927 # SOLV-1968-TIP3-H2-HT + 6336 1969 60 -0.834 -6.6589063011 5.1948410755 -4.4910942413 # SOLV-1969-TIP3-OH2-OT + 6337 1969 18 0.417 -6.8378888717 4.7331400376 -5.3246141657 # SOLV-1969-TIP3-H1-HT + 6338 1969 18 0.417 -6.8325710905 6.1217800761 -4.7462497527 # SOLV-1969-TIP3-H2-HT + 6339 1970 60 -0.834 -16.8470599425 -1.7624108449 8.7256838357 # SOLV-1970-TIP3-OH2-OT + 6340 1970 18 0.417 -16.4096282043 -1.3770049610 7.9448787947 # SOLV-1970-TIP3-H1-HT + 6341 1970 18 0.417 -17.7683044102 -1.8556134099 8.3955934979 # SOLV-1970-TIP3-H2-HT + 6342 1971 60 -0.834 -15.5940672752 3.1393657405 8.6919692917 # SOLV-1971-TIP3-OH2-OT + 6343 1971 18 0.417 -14.6719161292 3.0137128739 8.3945351656 # SOLV-1971-TIP3-H1-HT + 6344 1971 18 0.417 -15.7974576614 4.0386393809 8.3495149376 # SOLV-1971-TIP3-H2-HT + 6345 1972 60 -0.834 -11.1958641405 1.2675890373 13.5809733202 # SOLV-1972-TIP3-OH2-OT + 6346 1972 18 0.417 -10.9535337710 0.3517848114 13.7796370355 # SOLV-1972-TIP3-H1-HT + 6347 1972 18 0.417 -10.3240025932 1.6574899084 13.4085274423 # SOLV-1972-TIP3-H2-HT + 6348 1973 60 -0.834 -9.8247731195 4.1584953435 11.7152856151 # SOLV-1973-TIP3-OH2-OT + 6349 1973 18 0.417 -10.1225650564 4.9565370328 11.2156761170 # SOLV-1973-TIP3-H1-HT + 6350 1973 18 0.417 -8.8479411038 4.2767063444 11.6500148880 # SOLV-1973-TIP3-H2-HT + 6351 1974 60 -0.834 -19.0374265375 0.6300181750 13.1678978411 # SOLV-1974-TIP3-OH2-OT + 6352 1974 18 0.417 -19.7951908395 0.0110141710 13.0736665099 # SOLV-1974-TIP3-H1-HT + 6353 1974 18 0.417 -18.9700393025 1.0153168635 12.2891903813 # SOLV-1974-TIP3-H2-HT + 6354 1975 60 -0.834 -16.3024412782 -4.5839268665 9.1279009489 # SOLV-1975-TIP3-OH2-OT + 6355 1975 18 0.417 -16.5764323234 -3.6583429282 8.9867260618 # SOLV-1975-TIP3-H1-HT + 6356 1975 18 0.417 -17.0394715378 -5.0759824756 8.7071786485 # SOLV-1975-TIP3-H2-HT + 6357 1976 60 -0.834 -12.3040717466 -1.2011788956 11.7526909775 # SOLV-1976-TIP3-OH2-OT + 6358 1976 18 0.417 -13.0837036896 -1.6517398163 12.0963208383 # SOLV-1976-TIP3-H1-HT + 6359 1976 18 0.417 -11.6057475003 -1.6137815250 12.3085431982 # SOLV-1976-TIP3-H2-HT + 6360 1977 60 -0.834 -10.5377713512 -2.3236466456 13.5694178602 # SOLV-1977-TIP3-OH2-OT + 6361 1977 18 0.417 -10.5686729067 -3.3040470579 13.4993756798 # SOLV-1977-TIP3-H1-HT + 6362 1977 18 0.417 -10.8114081684 -2.1762991633 14.5003170285 # SOLV-1977-TIP3-H2-HT + 6363 1978 60 -0.834 -21.0620935459 -1.3090456328 12.9314837087 # SOLV-1978-TIP3-OH2-OT + 6364 1978 18 0.417 -21.0322793030 -2.1120024474 12.3688583689 # SOLV-1978-TIP3-H1-HT + 6365 1978 18 0.417 -20.9101351682 -1.7278495173 13.8082690902 # SOLV-1978-TIP3-H2-HT + 6366 1979 60 -0.834 -16.1269248045 -5.1213452781 11.8057904219 # SOLV-1979-TIP3-OH2-OT + 6367 1979 18 0.417 -15.5777689767 -5.9288520403 11.7516385486 # SOLV-1979-TIP3-H1-HT + 6368 1979 18 0.417 -16.2723580964 -4.9507018313 10.8539426513 # SOLV-1979-TIP3-H2-HT + 6369 1980 60 -0.834 -15.5860439127 -3.4410094358 13.8589329422 # SOLV-1980-TIP3-OH2-OT + 6370 1980 18 0.417 -15.7883011024 -4.0279982142 13.0952834668 # SOLV-1980-TIP3-H1-HT + 6371 1980 18 0.417 -16.2780251465 -2.7473012953 13.7686708467 # SOLV-1980-TIP3-H2-HT + 6372 1981 60 -0.834 -16.0703007438 13.4334095399 -2.8449978257 # SOLV-1981-TIP3-OH2-OT + 6373 1981 18 0.417 -15.1325596308 13.1714429586 -2.9107505582 # SOLV-1981-TIP3-H1-HT + 6374 1981 18 0.417 -16.0922183103 14.1454698149 -3.5127993674 # SOLV-1981-TIP3-H2-HT + 6375 1982 60 -0.834 -22.2736035263 8.3881041569 -4.3092311351 # SOLV-1982-TIP3-OH2-OT + 6376 1982 18 0.417 -21.4714982088 8.3028465096 -3.7465606569 # SOLV-1982-TIP3-H1-HT + 6377 1982 18 0.417 -22.4139896199 7.4692904651 -4.6118812679 # SOLV-1982-TIP3-H2-HT + 6378 1983 60 -0.834 -23.2990276511 11.0940865505 3.4717303051 # SOLV-1983-TIP3-OH2-OT + 6379 1983 18 0.417 -23.3772079683 10.2438976424 3.9357523145 # SOLV-1983-TIP3-H1-HT + 6380 1983 18 0.417 -22.6980068928 11.5717078468 4.0819403058 # SOLV-1983-TIP3-H2-HT + 6381 1984 60 -0.834 -5.4943821882 12.2733247668 6.3823323928 # SOLV-1984-TIP3-OH2-OT + 6382 1984 18 0.417 -5.3373688689 12.2885174459 7.3379891591 # SOLV-1984-TIP3-H1-HT + 6383 1984 18 0.417 -4.5797897841 12.3183130320 6.0384719049 # SOLV-1984-TIP3-H2-HT + 6384 1985 60 -0.834 -6.0320566263 11.7520007254 9.2523919737 # SOLV-1985-TIP3-OH2-OT + 6385 1985 18 0.417 -6.5329440465 10.9947397135 8.8916882200 # SOLV-1985-TIP3-H1-HT + 6386 1985 18 0.417 -5.3795240771 11.2815935677 9.7967416059 # SOLV-1985-TIP3-H2-HT + 6387 1986 60 -0.834 -7.5655493806 7.4761617031 14.0126573863 # SOLV-1986-TIP3-OH2-OT + 6388 1986 18 0.417 -8.3939316490 7.5864182386 14.5189796542 # SOLV-1986-TIP3-H1-HT + 6389 1986 18 0.417 -7.0263521965 8.2150682054 14.3639684512 # SOLV-1986-TIP3-H2-HT + 6390 1987 60 -0.834 -6.1828918472 5.9061140762 -0.1079532083 # SOLV-1987-TIP3-OH2-OT + 6391 1987 18 0.417 -5.3941733230 6.4609407103 -0.2480624116 # SOLV-1987-TIP3-H1-HT + 6392 1987 18 0.417 -5.8285467220 5.2601387620 0.5259109092 # SOLV-1987-TIP3-H2-HT + 6393 1988 60 -0.834 -5.7740373126 6.6415751812 6.1733584295 # SOLV-1988-TIP3-OH2-OT + 6394 1988 18 0.417 -5.3710797208 6.3495150920 5.3442243388 # SOLV-1988-TIP3-H1-HT + 6395 1988 18 0.417 -5.8424864608 7.5976276624 6.0262476196 # SOLV-1988-TIP3-H2-HT + 6396 1989 60 -0.834 -7.6804620969 9.5426335653 8.4986279368 # SOLV-1989-TIP3-OH2-OT + 6397 1989 18 0.417 -8.4081021149 10.0363789857 8.9236520193 # SOLV-1989-TIP3-H1-HT + 6398 1989 18 0.417 -8.0150497851 9.4203697390 7.5856827669 # SOLV-1989-TIP3-H2-HT + 6399 1990 60 -0.834 -23.2269210583 4.5442367936 5.8400190445 # SOLV-1990-TIP3-OH2-OT + 6400 1990 18 0.417 -23.1289714313 4.3155831788 4.8903443375 # SOLV-1990-TIP3-H1-HT + 6401 1990 18 0.417 -22.3169916568 4.3804940184 6.1696683279 # SOLV-1990-TIP3-H2-HT + 6402 1991 60 -0.834 -7.1095964962 4.4972748346 11.6300794561 # SOLV-1991-TIP3-OH2-OT + 6403 1991 18 0.417 -6.5157796896 3.7238028026 11.4967100916 # SOLV-1991-TIP3-H1-HT + 6404 1991 18 0.417 -6.5685843528 5.2276303312 11.2872258665 # SOLV-1991-TIP3-H2-HT + 6405 1992 60 -0.834 -5.7486864960 2.1604721370 11.5193172484 # SOLV-1992-TIP3-OH2-OT + 6406 1992 18 0.417 -6.6206504081 1.7489545314 11.6734105082 # SOLV-1992-TIP3-H1-HT + 6407 1992 18 0.417 -5.1577415832 1.4150663231 11.7577447030 # SOLV-1992-TIP3-H2-HT + 6408 1993 60 -0.834 -8.0331872231 -2.1656259781 -4.2975548754 # SOLV-1993-TIP3-OH2-OT + 6409 1993 18 0.417 -7.0827138491 -1.9524306814 -4.6439383257 # SOLV-1993-TIP3-H1-HT + 6410 1993 18 0.417 -8.4990904909 -2.0161765469 -5.2262371798 # SOLV-1993-TIP3-H2-HT + 6411 1994 60 -0.834 -7.5078985637 1.1527283709 8.7300883596 # SOLV-1994-TIP3-OH2-OT + 6412 1994 18 0.417 -8.4037225181 1.4870532471 8.6261360040 # SOLV-1994-TIP3-H1-HT + 6413 1994 18 0.417 -6.9713575868 1.9158587229 8.4161303187 # SOLV-1994-TIP3-H2-HT + 6414 1995 60 -0.834 -23.1026657662 -0.3545441169 11.3281266797 # SOLV-1995-TIP3-OH2-OT + 6415 1995 18 0.417 -22.4020289646 -0.6459602494 11.9468494429 # SOLV-1995-TIP3-H1-HT + 6416 1995 18 0.417 -23.8765714119 -0.3106442600 11.9253407700 # SOLV-1995-TIP3-H2-HT + 6417 1996 60 -0.834 -5.3230386366 -4.4676981817 13.6293225577 # SOLV-1996-TIP3-OH2-OT + 6418 1996 18 0.417 -4.7201949486 -5.1026800640 13.1871217462 # SOLV-1996-TIP3-H1-HT + 6419 1996 18 0.417 -5.3753336732 -3.7467764345 12.9625331462 # SOLV-1996-TIP3-H2-HT + 6420 1997 60 -0.834 -22.1522264917 -1.8459360084 4.6885289993 # SOLV-1997-TIP3-OH2-OT + 6421 1997 18 0.417 -21.7426127718 -2.7297179527 4.7796031479 # SOLV-1997-TIP3-H1-HT + 6422 1997 18 0.417 -21.4609005824 -1.2824407215 5.0724934268 # SOLV-1997-TIP3-H2-HT + 6423 1998 60 -0.834 -23.3322907089 1.5430014156 6.3031176223 # SOLV-1998-TIP3-OH2-OT + 6424 1998 18 0.417 -22.7446564852 1.2899792658 5.5703104705 # SOLV-1998-TIP3-H1-HT + 6425 1998 18 0.417 -23.1103832059 2.4754190920 6.4221726851 # SOLV-1998-TIP3-H2-HT + 6426 1999 60 -0.834 -5.9303497746 -2.6208837347 11.7648558374 # SOLV-1999-TIP3-OH2-OT + 6427 1999 18 0.417 -6.7640444972 -2.1055807837 11.7420159403 # SOLV-1999-TIP3-H1-HT + 6428 1999 18 0.417 -6.1094899530 -3.2336063428 11.0222433053 # SOLV-1999-TIP3-H2-HT + 6429 2000 60 -0.834 -23.1187313413 -2.7989606334 -0.3274489950 # SOLV-2000-TIP3-OH2-OT + 6430 2000 18 0.417 -24.0094773349 -2.7760020202 -0.7072535996 # SOLV-2000-TIP3-H1-HT + 6431 2000 18 0.417 -22.7811919669 -1.9111749937 -0.6180352092 # SOLV-2000-TIP3-H2-HT + 6432 2001 60 -0.834 -8.7885656956 12.4186394755 1.8862075737 # SOLV-2001-TIP3-OH2-OT + 6433 2001 18 0.417 -8.0638855460 12.3779070205 1.2265222414 # SOLV-2001-TIP3-H1-HT + 6434 2001 18 0.417 -8.3679511837 12.8898178260 2.6213684466 # SOLV-2001-TIP3-H2-HT + 6435 2002 60 -0.834 24.2581462373 -4.0298801497 8.2296327704 # SOLV-2002-TIP3-OH2-OT + 6436 2002 18 0.417 23.3609708051 -4.2117312743 8.5881180988 # SOLV-2002-TIP3-H1-HT + 6437 2002 18 0.417 24.1599251625 -3.1305181314 7.8972170490 # SOLV-2002-TIP3-H2-HT + 6438 2003 60 -0.834 -21.2811637501 9.2072473671 12.0910048381 # SOLV-2003-TIP3-OH2-OT + 6439 2003 18 0.417 -22.0941343717 9.5387888443 11.6869809951 # SOLV-2003-TIP3-H1-HT + 6440 2003 18 0.417 -21.5744556708 9.0407079963 13.0088274676 # SOLV-2003-TIP3-H2-HT + 6441 2004 60 -0.834 -18.2440814710 10.4581058650 8.6428384725 # SOLV-2004-TIP3-OH2-OT + 6442 2004 18 0.417 -18.5464414041 11.3529948654 8.3806871415 # SOLV-2004-TIP3-H1-HT + 6443 2004 18 0.417 -17.3026230729 10.5417222601 8.3827646546 # SOLV-2004-TIP3-H2-HT + 6444 2005 60 -0.834 -14.2966368126 11.6341212692 11.3871876435 # SOLV-2005-TIP3-OH2-OT + 6445 2005 18 0.417 -14.1560957371 11.3494359749 12.3153811004 # SOLV-2005-TIP3-H1-HT + 6446 2005 18 0.417 -13.4605802839 12.1202999996 11.2193291320 # SOLV-2005-TIP3-H2-HT + 6447 2006 60 -0.834 -11.9903123739 13.0935132696 11.0172869198 # SOLV-2006-TIP3-OH2-OT + 6448 2006 18 0.417 -11.2676329416 12.6039252339 10.5999468087 # SOLV-2006-TIP3-H1-HT + 6449 2006 18 0.417 -11.5421964965 13.4310643398 11.8233174800 # SOLV-2006-TIP3-H2-HT + 6450 2007 60 -0.834 -6.8804566155 -4.5815308132 10.0265082674 # SOLV-2007-TIP3-OH2-OT + 6451 2007 18 0.417 -7.3848540393 -4.2267095459 9.2781808659 # SOLV-2007-TIP3-H1-HT + 6452 2007 18 0.417 -6.5683871484 -5.4410845048 9.6692559500 # SOLV-2007-TIP3-H2-HT + 6453 2008 60 -0.834 -21.3085520357 13.4640024299 8.6763177137 # SOLV-2008-TIP3-OH2-OT + 6454 2008 18 0.417 -22.1418499990 13.8847006970 8.3747643851 # SOLV-2008-TIP3-H1-HT + 6455 2008 18 0.417 -21.2594543767 13.8012228351 9.5801888301 # SOLV-2008-TIP3-H2-HT + 6456 2009 60 -0.834 -18.6451081688 13.1045571643 7.9154260900 # SOLV-2009-TIP3-OH2-OT + 6457 2009 18 0.417 -19.5873129263 13.3029959860 8.1108222983 # SOLV-2009-TIP3-H1-HT + 6458 2009 18 0.417 -18.5193699989 13.5990964508 7.0795421849 # SOLV-2009-TIP3-H2-HT + 6459 2010 60 -0.834 -13.9752235859 12.8442746473 6.9950430601 # SOLV-2010-TIP3-OH2-OT + 6460 2010 18 0.417 -14.4339249822 13.2596354962 6.2392403437 # SOLV-2010-TIP3-H1-HT + 6461 2010 18 0.417 -13.8418130709 13.6104348986 7.5902083479 # SOLV-2010-TIP3-H2-HT + 6462 2011 60 -0.834 -11.6360089512 11.6411812131 7.9678033728 # SOLV-2011-TIP3-OH2-OT + 6463 2011 18 0.417 -12.4660580607 12.0255799734 7.6210408060 # SOLV-2011-TIP3-H1-HT + 6464 2011 18 0.417 -10.9898097239 12.3204962812 7.7037940823 # SOLV-2011-TIP3-H2-HT + 6465 2012 60 -0.834 -9.2297598485 13.2925963917 7.9504642888 # SOLV-2012-TIP3-OH2-OT + 6466 2012 18 0.417 -9.0695695368 14.2310199580 7.7125225627 # SOLV-2012-TIP3-H1-HT + 6467 2012 18 0.417 -8.8123515092 12.8318961971 7.1887672459 # SOLV-2012-TIP3-H2-HT + 6468 2013 60 -0.834 -21.5791150842 12.1472350023 5.3550063155 # SOLV-2013-TIP3-OH2-OT + 6469 2013 18 0.417 -21.7512876400 11.7416610235 6.2250293028 # SOLV-2013-TIP3-H1-HT + 6470 2013 18 0.417 -20.7509421214 11.6894662479 5.0916836334 # SOLV-2013-TIP3-H2-HT + 6471 2014 60 -0.834 -19.4598871646 10.7793053712 4.4223420635 # SOLV-2014-TIP3-OH2-OT + 6472 2014 18 0.417 -19.5846210063 9.8466423337 4.7136102679 # SOLV-2014-TIP3-H1-HT + 6473 2014 18 0.417 -18.5499495215 10.9537187994 4.7436099621 # SOLV-2014-TIP3-H2-HT + 6474 2015 60 -0.834 -16.8288315037 11.1149019463 5.3355532702 # SOLV-2015-TIP3-OH2-OT + 6475 2015 18 0.417 -16.7187804319 10.1735032395 5.0961602231 # SOLV-2015-TIP3-H1-HT + 6476 2015 18 0.417 -16.4938655667 11.0883502128 6.2529351278 # SOLV-2015-TIP3-H2-HT + 6477 2016 60 -0.834 -13.4823314195 -3.0506389237 4.6306796078 # SOLV-2016-TIP3-OH2-OT + 6478 2016 18 0.417 -14.2260455755 -3.6749445635 4.6784545593 # SOLV-2016-TIP3-H1-HT + 6479 2016 18 0.417 -12.9216796356 -3.4394449252 3.9408363769 # SOLV-2016-TIP3-H2-HT + 6480 2017 60 -0.834 -8.4921024947 -5.0518932881 4.0792611168 # SOLV-2017-TIP3-OH2-OT + 6481 2017 18 0.417 -8.1154385376 -4.2488222475 4.4667199259 # SOLV-2017-TIP3-H1-HT + 6482 2017 18 0.417 -9.3538079572 -4.7185727479 3.7575024545 # SOLV-2017-TIP3-H2-HT + 6483 2018 60 -0.834 -21.1109904511 -4.5556957114 1.8749488004 # SOLV-2018-TIP3-OH2-OT + 6484 2018 18 0.417 -21.9667170073 -4.7168803741 1.4551571091 # SOLV-2018-TIP3-H1-HT + 6485 2018 18 0.417 -20.6936767544 -5.4448519944 1.7901193546 # SOLV-2018-TIP3-H2-HT + 6486 2019 60 -0.834 -22.1550109797 -4.5697049510 -2.2464529561 # SOLV-2019-TIP3-OH2-OT + 6487 2019 18 0.417 -21.6353495091 -4.1469999558 -2.9526323815 # SOLV-2019-TIP3-H1-HT + 6488 2019 18 0.417 -22.3389927453 -3.8125443542 -1.6645395733 # SOLV-2019-TIP3-H2-HT + 6489 2020 60 -0.834 -16.3806614879 -4.7780101206 1.9626065616 # SOLV-2020-TIP3-OH2-OT + 6490 2020 18 0.417 -16.0672019233 -3.8901826914 1.7424675374 # SOLV-2020-TIP3-H1-HT + 6491 2020 18 0.417 -16.3768570053 -4.7299124943 2.9281312263 # SOLV-2020-TIP3-H2-HT + 6492 2021 60 -0.834 -11.1385108307 -4.5663534450 3.3096845483 # SOLV-2021-TIP3-OH2-OT + 6493 2021 18 0.417 -11.2846932884 -4.5287502791 2.3578414550 # SOLV-2021-TIP3-H1-HT + 6494 2021 18 0.417 -11.4393875808 -5.4667934888 3.5474207536 # SOLV-2021-TIP3-H2-HT + 6495 2022 60 -0.834 -9.6461722650 -4.5636347141 -0.7429623531 # SOLV-2022-TIP3-OH2-OT + 6496 2022 18 0.417 -10.4102931008 -3.9883539327 -0.8412826506 # SOLV-2022-TIP3-H1-HT + 6497 2022 18 0.417 -10.0649114158 -5.4261391308 -0.5573090400 # SOLV-2022-TIP3-H2-HT + 6498 2023 60 -0.834 -21.7702627020 11.6191852777 -1.6229539532 # SOLV-2023-TIP3-OH2-OT + 6499 2023 18 0.417 -22.7009161688 11.3210255501 -1.7133775202 # SOLV-2023-TIP3-H1-HT + 6500 2023 18 0.417 -21.8689448860 12.5722948198 -1.8658817632 # SOLV-2023-TIP3-H2-HT + 6501 2024 60 -0.834 -20.1989025930 -2.8910050652 -3.7476950198 # SOLV-2024-TIP3-OH2-OT + 6502 2024 18 0.417 -19.6328117554 -3.4751216182 -4.2880321245 # SOLV-2024-TIP3-H1-HT + 6503 2024 18 0.417 -19.5582919669 -2.5386505713 -3.0945458261 # SOLV-2024-TIP3-H2-HT + 6504 2025 60 -0.834 -15.5397499476 -2.1487169072 -1.0984135686 # SOLV-2025-TIP3-OH2-OT + 6505 2025 18 0.417 -15.0405156788 -2.8107314897 -0.5993471447 # SOLV-2025-TIP3-H1-HT + 6506 2025 18 0.417 -14.9922906450 -1.3763655176 -0.9175271786 # SOLV-2025-TIP3-H2-HT + 6507 2026 60 -0.834 -13.4997171353 12.4853148753 -2.9250597508 # SOLV-2026-TIP3-OH2-OT + 6508 2026 18 0.417 -12.5427466418 12.6576054882 -3.0527400672 # SOLV-2026-TIP3-H1-HT + 6509 2026 18 0.417 -13.6662396254 11.9357435680 -3.7281491367 # SOLV-2026-TIP3-H2-HT + 6510 2027 60 -0.834 -6.7975357447 12.3031726210 -0.0490240311 # SOLV-2027-TIP3-OH2-OT + 6511 2027 18 0.417 -6.9574512057 11.4030202178 -0.4219389043 # SOLV-2027-TIP3-H1-HT + 6512 2027 18 0.417 -6.9365634443 12.8563237346 -0.8454929374 # SOLV-2027-TIP3-H2-HT + 6513 2028 60 -0.834 -21.0914299918 -3.6910335850 11.4594301365 # SOLV-2028-TIP3-OH2-OT + 6514 2028 18 0.417 -21.6654727675 -4.4400558883 11.7489018679 # SOLV-2028-TIP3-H1-HT + 6515 2028 18 0.417 -20.2634291575 -3.9744507161 11.9023959798 # SOLV-2028-TIP3-H2-HT + 6516 2029 60 -0.834 -19.1121726305 -4.5906609506 13.1850987064 # SOLV-2029-TIP3-OH2-OT + 6517 2029 18 0.417 -18.2343111446 -4.9427492593 12.9685556479 # SOLV-2029-TIP3-H1-HT + 6518 2029 18 0.417 -19.5176928725 -5.3581872945 13.6423302862 # SOLV-2029-TIP3-H2-HT + 6519 2030 60 -0.834 -20.4228241870 12.2626063850 -4.3992539843 # SOLV-2030-TIP3-OH2-OT + 6520 2030 18 0.417 -20.7227797421 11.9621750588 -3.5272652889 # SOLV-2030-TIP3-H1-HT + 6521 2030 18 0.417 -19.6423119661 11.6763332807 -4.5466055616 # SOLV-2030-TIP3-H2-HT + 6522 2031 60 -0.834 -10.5263065592 -5.0649445901 13.2667858895 # SOLV-2031-TIP3-OH2-OT + 6523 2031 18 0.417 -10.6386752665 -5.5615087198 14.1079329519 # SOLV-2031-TIP3-H1-HT + 6524 2031 18 0.417 -9.5732088202 -5.2166060951 13.0840918801 # SOLV-2031-TIP3-H2-HT + 6525 2032 60 -0.834 -7.8089473094 10.8548585468 11.9899093396 # SOLV-2032-TIP3-OH2-OT + 6526 2032 18 0.417 -8.4180445379 10.8565990251 11.2229406927 # SOLV-2032-TIP3-H1-HT + 6527 2032 18 0.417 -7.8145772562 11.8049461509 12.2222926166 # SOLV-2032-TIP3-H2-HT + 6528 2033 60 -0.834 9.8649447061 7.2665428263 3.8780489682 # SOLV-2033-TIP3-OH2-OT + 6529 2033 18 0.417 9.0703007229 6.8069031652 4.1724746817 # SOLV-2033-TIP3-H1-HT + 6530 2033 18 0.417 10.0173848921 7.8996976675 4.6062451447 # SOLV-2033-TIP3-H2-HT + 6531 2034 60 -0.834 6.8465888545 12.0544947056 4.1829774692 # SOLV-2034-TIP3-OH2-OT + 6532 2034 18 0.417 7.3394056097 11.4702057183 3.5575221080 # SOLV-2034-TIP3-H1-HT + 6533 2034 18 0.417 6.3050858641 11.4030564659 4.6389957520 # SOLV-2034-TIP3-H2-HT + 6534 2035 60 -0.834 12.9428145294 -1.9983344817 6.7407548501 # SOLV-2035-TIP3-OH2-OT + 6535 2035 18 0.417 13.2041751016 -1.2905991634 7.3615065915 # SOLV-2035-TIP3-H1-HT + 6536 2035 18 0.417 13.4287442449 -1.7390584588 5.9381878489 # SOLV-2035-TIP3-H2-HT + 6537 2036 60 -0.834 7.0410903814 0.7834872868 5.8087546569 # SOLV-2036-TIP3-OH2-OT + 6538 2036 18 0.417 7.7724788902 0.1900095367 5.9968945293 # SOLV-2036-TIP3-H1-HT + 6539 2036 18 0.417 7.4241445925 1.3727887690 5.1399854549 # SOLV-2036-TIP3-H2-HT + 6540 2037 60 -0.834 13.4664872913 -0.3719830186 8.9795364603 # SOLV-2037-TIP3-OH2-OT + 6541 2037 18 0.417 12.7375343762 0.2301720258 8.7135517959 # SOLV-2037-TIP3-H1-HT + 6542 2037 18 0.417 13.4114988198 -0.3068050383 9.9429145414 # SOLV-2037-TIP3-H2-HT + 6543 2038 60 -0.834 9.6590148813 -1.8429669577 3.9967390188 # SOLV-2038-TIP3-OH2-OT + 6544 2038 18 0.417 9.3469171968 -1.7958694909 4.9090390314 # SOLV-2038-TIP3-H1-HT + 6545 2038 18 0.417 10.3100132219 -1.1228290677 3.9798490360 # SOLV-2038-TIP3-H2-HT + 6546 2039 60 -0.834 -3.7440909351 7.5554141263 -0.3477272319 # SOLV-2039-TIP3-OH2-OT + 6547 2039 18 0.417 -3.8136755184 7.8490715224 -1.2597068606 # SOLV-2039-TIP3-H1-HT + 6548 2039 18 0.417 -2.8521362355 7.8883426448 -0.1139942877 # SOLV-2039-TIP3-H2-HT + 6549 2040 60 -0.834 10.0440072937 9.1277199510 6.0198479720 # SOLV-2040-TIP3-OH2-OT + 6550 2040 18 0.417 9.0658943129 9.1305241456 6.1578800737 # SOLV-2040-TIP3-H1-HT + 6551 2040 18 0.417 10.1921899503 10.0647576476 5.7801274682 # SOLV-2040-TIP3-H2-HT + 6552 2041 60 -0.834 10.4148869653 -2.9670888686 7.6344447544 # SOLV-2041-TIP3-OH2-OT + 6553 2041 18 0.417 9.6689438611 -2.5262350458 7.1793192782 # SOLV-2041-TIP3-H1-HT + 6554 2041 18 0.417 11.1860879000 -2.6216526001 7.1365287070 # SOLV-2041-TIP3-H2-HT + 6555 2042 60 -0.834 8.3678393157 10.6112309850 2.4703532080 # SOLV-2042-TIP3-OH2-OT + 6556 2042 18 0.417 8.7910363374 9.8391852806 2.0538906509 # SOLV-2042-TIP3-H1-HT + 6557 2042 18 0.417 8.9710272302 11.3260574264 2.1730200679 # SOLV-2042-TIP3-H2-HT + 6558 2043 60 -0.834 9.9575245198 8.4921031778 1.3736110007 # SOLV-2043-TIP3-OH2-OT + 6559 2043 18 0.417 9.5725595110 7.7688737510 0.8654788091 # SOLV-2043-TIP3-H1-HT + 6560 2043 18 0.417 10.0574026754 8.0850568064 2.2589509919 # SOLV-2043-TIP3-H2-HT + 6561 2044 60 -0.834 11.1462389355 7.0067376565 9.6208167637 # SOLV-2044-TIP3-OH2-OT + 6562 2044 18 0.417 11.0104000760 6.4454558346 8.8255658141 # SOLV-2044-TIP3-H1-HT + 6563 2044 18 0.417 11.1867034370 7.8995601750 9.2090692105 # SOLV-2044-TIP3-H2-HT + 6564 2045 60 -0.834 12.8859691243 3.6172291406 7.9197659588 # SOLV-2045-TIP3-OH2-OT + 6565 2045 18 0.417 12.1372728199 4.2516483346 7.8327343463 # SOLV-2045-TIP3-H1-HT + 6566 2045 18 0.417 13.4027736450 3.8678808905 7.1205794169 # SOLV-2045-TIP3-H2-HT + 6567 2046 60 -0.834 9.0135499723 2.2496606036 9.7313002200 # SOLV-2046-TIP3-OH2-OT + 6568 2046 18 0.417 8.8543440371 3.0153060816 10.3158293115 # SOLV-2046-TIP3-H1-HT + 6569 2046 18 0.417 8.3148239024 2.4206237304 9.0486019915 # SOLV-2046-TIP3-H2-HT + 6570 2047 60 -0.834 7.4455000541 9.1932022774 6.7068074826 # SOLV-2047-TIP3-OH2-OT + 6571 2047 18 0.417 7.1796212795 9.8416289161 7.3781043807 # SOLV-2047-TIP3-H1-HT + 6572 2047 18 0.417 7.1194072313 8.3458665489 7.0826915267 # SOLV-2047-TIP3-H2-HT + 6573 2048 60 -0.834 2.0181324597 8.1219473643 10.6044341004 # SOLV-2048-TIP3-OH2-OT + 6574 2048 18 0.417 1.4076878380 8.7435752071 11.0633629096 # SOLV-2048-TIP3-H1-HT + 6575 2048 18 0.417 1.5294219653 7.9843678585 9.7816385996 # SOLV-2048-TIP3-H2-HT + 6576 2049 60 -0.834 -1.1946735726 3.8490951481 10.3395272620 # SOLV-2049-TIP3-OH2-OT + 6577 2049 18 0.417 -1.0931647981 4.7425430259 10.7227825662 # SOLV-2049-TIP3-H1-HT + 6578 2049 18 0.417 -2.0863313865 3.9191166739 9.9459058438 # SOLV-2049-TIP3-H2-HT + 6579 2050 60 -0.834 0.0826190782 9.8449308635 11.4518336950 # SOLV-2050-TIP3-OH2-OT + 6580 2050 18 0.417 0.1005069076 10.1789079328 10.5244601285 # SOLV-2050-TIP3-H1-HT + 6581 2050 18 0.417 -0.8827947729 9.7906725885 11.6297010146 # SOLV-2050-TIP3-H2-HT + 6582 2051 60 -0.834 11.8591773894 -4.9957014375 -2.0531140776 # SOLV-2051-TIP3-OH2-OT + 6583 2051 18 0.417 10.9557467840 -4.7537219868 -1.7581336743 # SOLV-2051-TIP3-H1-HT + 6584 2051 18 0.417 12.3028544561 -4.1322412371 -2.0169218654 # SOLV-2051-TIP3-H2-HT + 6585 2052 60 -0.834 12.7329564438 9.5112106779 -3.7020341325 # SOLV-2052-TIP3-OH2-OT + 6586 2052 18 0.417 12.9891230489 10.4497187893 -3.5661549682 # SOLV-2052-TIP3-H1-HT + 6587 2052 18 0.417 13.6119796097 9.0783624206 -3.6850065338 # SOLV-2052-TIP3-H2-HT + 6588 2053 60 -0.834 -4.3770701200 6.3738612592 8.7351677424 # SOLV-2053-TIP3-OH2-OT + 6589 2053 18 0.417 -4.7760005823 6.3340605564 7.8457762353 # SOLV-2053-TIP3-H1-HT + 6590 2053 18 0.417 -4.1928592403 5.4326368629 8.9406448789 # SOLV-2053-TIP3-H2-HT + 6591 2054 60 -0.834 13.7686864383 9.9819061192 11.5962572233 # SOLV-2054-TIP3-OH2-OT + 6592 2054 18 0.417 13.5878242128 9.0278334405 11.4692523627 # SOLV-2054-TIP3-H1-HT + 6593 2054 18 0.417 12.8564116657 10.2882788050 11.8088792952 # SOLV-2054-TIP3-H2-HT + 6594 2055 60 -0.834 4.5254697064 9.1601438835 10.1814681368 # SOLV-2055-TIP3-OH2-OT + 6595 2055 18 0.417 4.4776084373 10.0433767162 10.6081023833 # SOLV-2055-TIP3-H1-HT + 6596 2055 18 0.417 3.6248253648 8.8207543825 10.3790660613 # SOLV-2055-TIP3-H2-HT + 6597 2056 60 -0.834 5.5984388166 13.2173119833 -0.2383593044 # SOLV-2056-TIP3-OH2-OT + 6598 2056 18 0.417 5.0815519144 12.9627234870 -1.0246572290 # SOLV-2056-TIP3-H1-HT + 6599 2056 18 0.417 5.0389534350 13.8826308275 0.1896339897 # SOLV-2056-TIP3-H2-HT + 6600 2057 60 -0.834 7.9809220603 12.2887010259 -3.2616591204 # SOLV-2057-TIP3-OH2-OT + 6601 2057 18 0.417 8.4772990611 11.5181033382 -3.6074670703 # SOLV-2057-TIP3-H1-HT + 6602 2057 18 0.417 8.0659156596 12.1451938180 -2.2940988694 # SOLV-2057-TIP3-H2-HT + 6603 2058 60 -0.834 7.9911842326 12.0394366288 -0.5065643440 # SOLV-2058-TIP3-OH2-OT + 6604 2058 18 0.417 7.0953338045 12.4108424100 -0.3164251863 # SOLV-2058-TIP3-H1-HT + 6605 2058 18 0.417 7.8787698955 11.1500204237 -0.1378040455 # SOLV-2058-TIP3-H2-HT + 6606 2059 60 -0.834 10.7498037462 1.2043731203 11.7118499860 # SOLV-2059-TIP3-OH2-OT + 6607 2059 18 0.417 10.0915712122 1.5603303556 11.0835580815 # SOLV-2059-TIP3-H1-HT + 6608 2059 18 0.417 10.7673935223 0.2629984198 11.4494755513 # SOLV-2059-TIP3-H2-HT + 6609 2060 60 -0.834 -2.3122312194 8.0195250537 9.6298656757 # SOLV-2060-TIP3-OH2-OT + 6610 2060 18 0.417 -1.8509950800 7.4881630471 10.2999892269 # SOLV-2060-TIP3-H1-HT + 6611 2060 18 0.417 -3.0015656236 7.4088107437 9.3136153091 # SOLV-2060-TIP3-H2-HT + 6612 2061 60 -0.834 5.2953849009 -4.5670985918 9.2900138510 # SOLV-2061-TIP3-OH2-OT + 6613 2061 18 0.417 5.9600615400 -5.0193102673 9.8603390624 # SOLV-2061-TIP3-H1-HT + 6614 2061 18 0.417 4.5837762432 -4.4183213102 9.9370676866 # SOLV-2061-TIP3-H2-HT + 6615 2062 60 -0.834 8.2717098284 -0.4781507666 9.8266697308 # SOLV-2062-TIP3-OH2-OT + 6616 2062 18 0.417 7.5959654549 -0.5567671193 10.5371964204 # SOLV-2062-TIP3-H1-HT + 6617 2062 18 0.417 8.3315087046 0.4873256954 9.6997167733 # SOLV-2062-TIP3-H2-HT + 6618 2063 60 -0.834 5.2998189303 1.7822259867 12.0530389505 # SOLV-2063-TIP3-OH2-OT + 6619 2063 18 0.417 4.7707660119 1.0249286481 12.3820122690 # SOLV-2063-TIP3-H1-HT + 6620 2063 18 0.417 6.1468511319 1.6312583700 12.5169741301 # SOLV-2063-TIP3-H2-HT + 6621 2064 60 -0.834 -1.5427414385 1.2216799360 8.4522389925 # SOLV-2064-TIP3-OH2-OT + 6622 2064 18 0.417 -1.2327749708 1.6378298391 9.2633629464 # SOLV-2064-TIP3-H1-HT + 6623 2064 18 0.417 -1.9861760787 0.4098147077 8.7556118499 # SOLV-2064-TIP3-H2-HT + 6624 2065 60 -0.834 6.8860547784 2.4143072181 8.0829640453 # SOLV-2065-TIP3-OH2-OT + 6625 2065 18 0.417 6.8088682279 2.0035453831 7.1996216151 # SOLV-2065-TIP3-H1-HT + 6626 2065 18 0.417 6.0862654406 2.0526891105 8.5123846906 # SOLV-2065-TIP3-H2-HT + 6627 2066 60 -0.834 8.1167255239 -1.9681175977 6.2464333072 # SOLV-2066-TIP3-OH2-OT + 6628 2066 18 0.417 7.5073897854 -1.9695365538 7.0258136482 # SOLV-2066-TIP3-H1-HT + 6629 2066 18 0.417 7.4820248634 -1.8201401427 5.5368033172 # SOLV-2066-TIP3-H2-HT + 6630 2067 60 -0.834 11.0720233209 13.5644734096 12.5475476729 # SOLV-2067-TIP3-OH2-OT + 6631 2067 18 0.417 11.2912580300 13.9814685826 11.6948940843 # SOLV-2067-TIP3-H1-HT + 6632 2067 18 0.417 11.8384220399 13.8243285667 13.0945282151 # SOLV-2067-TIP3-H2-HT + 6633 2068 60 -0.834 -1.3127792259 6.2182395533 11.8078241738 # SOLV-2068-TIP3-OH2-OT + 6634 2068 18 0.417 -0.6462094387 6.2744987615 12.5176896690 # SOLV-2068-TIP3-H1-HT + 6635 2068 18 0.417 -2.1367317551 6.3008131488 12.3249009653 # SOLV-2068-TIP3-H2-HT + 6636 2069 60 -0.834 10.8725895134 5.4053324007 7.3935583825 # SOLV-2069-TIP3-OH2-OT + 6637 2069 18 0.417 11.3250685386 6.0071935504 6.7710257992 # SOLV-2069-TIP3-H1-HT + 6638 2069 18 0.417 10.0496458430 5.1889168349 6.8959646891 # SOLV-2069-TIP3-H2-HT + 6639 2070 60 -0.834 5.0688258234 6.4074035183 9.9320546291 # SOLV-2070-TIP3-OH2-OT + 6640 2070 18 0.417 5.2952103971 6.1747787491 10.8380726798 # SOLV-2070-TIP3-H1-HT + 6641 2070 18 0.417 4.8690706753 7.3602761772 10.0024360725 # SOLV-2070-TIP3-H2-HT + 6642 2071 60 -0.834 -3.9605225078 3.8927240866 9.8920272489 # SOLV-2071-TIP3-OH2-OT + 6643 2071 18 0.417 -3.9549513155 3.5610868689 10.8108208899 # SOLV-2071-TIP3-H1-HT + 6644 2071 18 0.417 -4.6277147622 3.3143972439 9.4867407248 # SOLV-2071-TIP3-H2-HT + 6645 2072 60 -0.834 3.0630817482 3.5683848791 12.0712463304 # SOLV-2072-TIP3-OH2-OT + 6646 2072 18 0.417 2.5236385159 3.2932820556 11.3062585803 # SOLV-2072-TIP3-H1-HT + 6647 2072 18 0.417 3.9150556258 3.1356084874 11.8698734906 # SOLV-2072-TIP3-H2-HT + 6648 2073 60 -0.834 7.3644631070 8.9897088207 10.0511667072 # SOLV-2073-TIP3-OH2-OT + 6649 2073 18 0.417 6.4049451194 9.0621308074 9.9031807311 # SOLV-2073-TIP3-H1-HT + 6650 2073 18 0.417 7.4176326883 9.2363697904 10.9965831673 # SOLV-2073-TIP3-H2-HT + 6651 2074 60 -0.834 13.3417417648 1.0899345525 -2.3608375456 # SOLV-2074-TIP3-OH2-OT + 6652 2074 18 0.417 12.4162856506 0.8630932183 -2.5852334963 # SOLV-2074-TIP3-H1-HT + 6653 2074 18 0.417 13.2876788650 2.0757779269 -2.3930508170 # SOLV-2074-TIP3-H2-HT + 6654 2075 60 -0.834 13.4007475926 7.2029202401 11.1433636261 # SOLV-2075-TIP3-OH2-OT + 6655 2075 18 0.417 12.4614495169 7.2331113607 10.8588156836 # SOLV-2075-TIP3-H1-HT + 6656 2075 18 0.417 13.8142042932 6.9524691258 10.2870069555 # SOLV-2075-TIP3-H2-HT + 6657 2076 60 -0.834 11.7330139730 9.8394277734 -1.0288116954 # SOLV-2076-TIP3-OH2-OT + 6658 2076 18 0.417 11.0993904395 9.2275407637 -0.6272039471 # SOLV-2076-TIP3-H1-HT + 6659 2076 18 0.417 11.8263273107 9.5079024312 -1.9383063669 # SOLV-2076-TIP3-H2-HT + 6660 2077 60 -0.834 8.6943443882 4.5921002970 5.8071467289 # SOLV-2077-TIP3-OH2-OT + 6661 2077 18 0.417 7.8381965923 4.8090609411 5.4153308949 # SOLV-2077-TIP3-H1-HT + 6662 2077 18 0.417 8.8848685768 3.7411331907 5.3629917153 # SOLV-2077-TIP3-H2-HT + 6663 2078 60 -0.834 3.2409819335 10.7596144626 8.0032897137 # SOLV-2078-TIP3-OH2-OT + 6664 2078 18 0.417 3.8413223871 11.5063726809 7.7928838619 # SOLV-2078-TIP3-H1-HT + 6665 2078 18 0.417 3.8495841362 10.1404004104 8.4350032293 # SOLV-2078-TIP3-H2-HT + 6666 2079 60 -0.834 6.7642037914 6.7379940004 7.7654481578 # SOLV-2079-TIP3-OH2-OT + 6667 2079 18 0.417 6.0967338200 6.5511904327 8.4551563904 # SOLV-2079-TIP3-H1-HT + 6668 2079 18 0.417 7.1101871049 5.8591054383 7.5799155337 # SOLV-2079-TIP3-H2-HT + 6669 2080 60 -0.834 9.2101214798 7.7664331846 -3.2522909966 # SOLV-2080-TIP3-OH2-OT + 6670 2080 18 0.417 9.4174752107 6.9659414575 -2.7423018321 # SOLV-2080-TIP3-H1-HT + 6671 2080 18 0.417 8.2606868420 7.8473823703 -3.0664194508 # SOLV-2080-TIP3-H2-HT + 6672 2081 60 -0.834 9.4265093267 11.2024904431 9.8284270624 # SOLV-2081-TIP3-OH2-OT + 6673 2081 18 0.417 8.5794720281 10.8012723184 9.5466931775 # SOLV-2081-TIP3-H1-HT + 6674 2081 18 0.417 9.4720105979 11.9839642990 9.2352656717 # SOLV-2081-TIP3-H2-HT + 6675 2082 60 -0.834 13.6006344273 12.0756181751 -3.1771274943 # SOLV-2082-TIP3-OH2-OT + 6676 2082 18 0.417 14.2733592815 12.6619161387 -3.5796557846 # SOLV-2082-TIP3-H1-HT + 6677 2082 18 0.417 12.8723925120 12.7042990271 -2.9908892606 # SOLV-2082-TIP3-H2-HT + 6678 2083 60 -0.834 -2.7373814385 -1.2396506389 9.3794819069 # SOLV-2083-TIP3-OH2-OT + 6679 2083 18 0.417 -3.6748305632 -1.1266292730 9.1300225676 # SOLV-2083-TIP3-H1-HT + 6680 2083 18 0.417 -2.7736153916 -1.9973500722 9.9708920660 # SOLV-2083-TIP3-H2-HT + 6681 2084 60 -0.834 -2.7251980928 10.4692758163 7.9426279225 # SOLV-2084-TIP3-OH2-OT + 6682 2084 18 0.417 -2.6960377145 9.5284196933 8.1748887029 # SOLV-2084-TIP3-H1-HT + 6683 2084 18 0.417 -2.0610871752 10.8195698883 8.5466823346 # SOLV-2084-TIP3-H2-HT + 6684 2085 60 -0.834 3.0863613613 8.6690210231 -4.7473434516 # SOLV-2085-TIP3-OH2-OT + 6685 2085 18 0.417 2.8914136806 7.7937607373 -5.1321053370 # SOLV-2085-TIP3-H1-HT + 6686 2085 18 0.417 3.1431580965 8.4679481744 -3.8008860812 # SOLV-2085-TIP3-H2-HT + 6687 2086 60 -0.834 6.4598019465 -2.0957186293 8.3647768633 # SOLV-2086-TIP3-OH2-OT + 6688 2086 18 0.417 7.0034997901 -1.6436234094 9.0373629092 # SOLV-2086-TIP3-H1-HT + 6689 2086 18 0.417 6.0607336772 -2.8325734141 8.8556222118 # SOLV-2086-TIP3-H2-HT + 6690 2087 60 -0.834 4.9537712545 1.0099598381 9.4248919290 # SOLV-2087-TIP3-OH2-OT + 6691 2087 18 0.417 5.0998852635 1.2670921826 10.3582823397 # SOLV-2087-TIP3-H1-HT + 6692 2087 18 0.417 5.0084877120 0.0479626714 9.4593732979 # SOLV-2087-TIP3-H2-HT + 6693 2088 60 -0.834 10.7815713616 -1.2937839581 10.3711195511 # SOLV-2088-TIP3-OH2-OT + 6694 2088 18 0.417 9.8264263060 -1.1143458877 10.2169929398 # SOLV-2088-TIP3-H1-HT + 6695 2088 18 0.417 11.0094646544 -1.6726669674 9.5105225292 # SOLV-2088-TIP3-H2-HT + 6696 2089 60 -0.834 9.2189674543 2.1237160819 4.5294146179 # SOLV-2089-TIP3-OH2-OT + 6697 2089 18 0.417 9.3763551887 2.0337234093 3.5850350172 # SOLV-2089-TIP3-H1-HT + 6698 2089 18 0.417 9.9066548141 1.5297847462 4.9041848337 # SOLV-2089-TIP3-H2-HT + 6699 2090 60 -0.834 10.7099661368 11.8598651755 5.9505973928 # SOLV-2090-TIP3-OH2-OT + 6700 2090 18 0.417 10.5600767274 12.5655420063 5.2807749607 # SOLV-2090-TIP3-H1-HT + 6701 2090 18 0.417 11.6900403401 11.8489257714 5.9933084211 # SOLV-2090-TIP3-H2-HT + 6702 2091 60 -0.834 -3.5459365235 12.6771615952 12.4462615693 # SOLV-2091-TIP3-OH2-OT + 6703 2091 18 0.417 -2.8528654904 12.4574429186 13.1135570935 # SOLV-2091-TIP3-H1-HT + 6704 2091 18 0.417 -3.7727778379 11.7872891213 12.1340593409 # SOLV-2091-TIP3-H2-HT + 6705 2092 60 -0.834 0.6462504205 10.9941487567 13.8404893065 # SOLV-2092-TIP3-OH2-OT + 6706 2092 18 0.417 1.5502372175 10.7171411601 14.0356422842 # SOLV-2092-TIP3-H1-HT + 6707 2092 18 0.417 0.5079926038 10.5661653144 12.9666337316 # SOLV-2092-TIP3-H2-HT + 6708 2093 60 -0.834 4.9385076847 10.6512375623 -4.9226085071 # SOLV-2093-TIP3-OH2-OT + 6709 2093 18 0.417 4.2234564571 9.9764031418 -4.8609101376 # SOLV-2093-TIP3-H1-HT + 6710 2093 18 0.417 5.7218827352 10.0840351944 -4.8630924328 # SOLV-2093-TIP3-H2-HT + 6711 2094 60 -0.834 7.2745585702 9.6214435403 12.7211163676 # SOLV-2094-TIP3-OH2-OT + 6712 2094 18 0.417 7.0864024472 8.7683162065 13.1746278242 # SOLV-2094-TIP3-H1-HT + 6713 2094 18 0.417 8.0471175926 9.9468888853 13.2265499827 # SOLV-2094-TIP3-H2-HT + 6714 2095 60 -0.834 9.4049331963 10.2229451670 -4.5152377173 # SOLV-2095-TIP3-OH2-OT + 6715 2095 18 0.417 9.4689932904 9.3910856029 -3.9988082576 # SOLV-2095-TIP3-H1-HT + 6716 2095 18 0.417 10.2450161176 10.2236885143 -5.0028176438 # SOLV-2095-TIP3-H2-HT + 6717 2096 60 -0.834 -3.7580971830 6.2534590460 13.1564975143 # SOLV-2096-TIP3-OH2-OT + 6718 2096 18 0.417 -3.7188814789 5.2839127272 13.0270715014 # SOLV-2096-TIP3-H1-HT + 6719 2096 18 0.417 -4.4680207925 6.5101013989 12.5297507561 # SOLV-2096-TIP3-H2-HT + 6720 2097 60 -0.834 2.7014483391 6.3749245833 12.6419852633 # SOLV-2097-TIP3-OH2-OT + 6721 2097 18 0.417 2.5511241806 6.8378046980 11.7896792773 # SOLV-2097-TIP3-H1-HT + 6722 2097 18 0.417 2.9513971349 5.4750611051 12.3495344035 # SOLV-2097-TIP3-H2-HT + 6723 2098 60 -0.834 6.2269906666 7.6068377019 -4.5594555743 # SOLV-2098-TIP3-OH2-OT + 6724 2098 18 0.417 5.8103732195 7.5078309801 -3.6907910572 # SOLV-2098-TIP3-H1-HT + 6725 2098 18 0.417 6.2659888230 6.6680687205 -4.8507129267 # SOLV-2098-TIP3-H2-HT + 6726 2099 60 -0.834 8.5511977347 6.3188798384 10.3384926784 # SOLV-2099-TIP3-OH2-OT + 6727 2099 18 0.417 9.4408771143 6.6692247587 10.1476227258 # SOLV-2099-TIP3-H1-HT + 6728 2099 18 0.417 7.9968307710 7.0321207783 9.9692153768 # SOLV-2099-TIP3-H2-HT + 6729 2100 60 -0.834 -3.0338696908 3.5610137522 12.6955940300 # SOLV-2100-TIP3-OH2-OT + 6730 2100 18 0.417 -2.1568364619 3.3888982241 12.3255374932 # SOLV-2100-TIP3-H1-HT + 6731 2100 18 0.417 -2.8719195596 3.5087668645 13.6629944853 # SOLV-2100-TIP3-H2-HT + 6732 2101 60 -0.834 1.1805562360 2.4659917163 10.0857558212 # SOLV-2101-TIP3-OH2-OT + 6733 2101 18 0.417 0.3769482930 3.0267767110 10.0443096671 # SOLV-2101-TIP3-H1-HT + 6734 2101 18 0.417 1.7614899848 2.9280882854 9.4324711310 # SOLV-2101-TIP3-H2-HT + 6735 2102 60 -0.834 6.1449922242 4.9031507276 13.3404740600 # SOLV-2102-TIP3-OH2-OT + 6736 2102 18 0.417 6.8272551139 4.4307991066 12.8449059603 # SOLV-2102-TIP3-H1-HT + 6737 2102 18 0.417 5.7797943446 4.1990438657 13.9056549574 # SOLV-2102-TIP3-H2-HT + 6738 2103 60 -0.834 12.4034954481 4.9102470680 -4.9131890042 # SOLV-2103-TIP3-OH2-OT + 6739 2103 18 0.417 11.5279109650 4.5321484727 -4.7584153825 # SOLV-2103-TIP3-H1-HT + 6740 2103 18 0.417 12.1782203366 5.8698880070 -4.8685683523 # SOLV-2103-TIP3-H2-HT + 6741 2104 60 -0.834 1.5863062939 -0.0156978794 11.0198042344 # SOLV-2104-TIP3-OH2-OT + 6742 2104 18 0.417 1.3727457691 -0.5200685760 10.2266580772 # SOLV-2104-TIP3-H1-HT + 6743 2104 18 0.417 1.5277680302 0.9063782204 10.6674016746 # SOLV-2104-TIP3-H2-HT + 6744 2105 60 -0.834 3.1674603016 3.7037824504 8.7973124080 # SOLV-2105-TIP3-OH2-OT + 6745 2105 18 0.417 3.7136508289 2.9731224095 8.4870471620 # SOLV-2105-TIP3-H1-HT + 6746 2105 18 0.417 3.5845228227 4.4699179100 8.3847820806 # SOLV-2105-TIP3-H2-HT + 6747 2106 60 -0.834 7.5887066015 1.2855191751 13.5809241474 # SOLV-2106-TIP3-OH2-OT + 6748 2106 18 0.417 7.9101684392 0.3772983310 13.6859940720 # SOLV-2106-TIP3-H1-HT + 6749 2106 18 0.417 8.4115019105 1.7720464083 13.4184677852 # SOLV-2106-TIP3-H2-HT + 6750 2107 60 -0.834 8.9820978018 4.1723147124 11.9018666057 # SOLV-2107-TIP3-OH2-OT + 6751 2107 18 0.417 8.6941564714 4.9702921199 11.3931621343 # SOLV-2107-TIP3-H1-HT + 6752 2107 18 0.417 9.9546519166 4.2550666578 11.7981986323 # SOLV-2107-TIP3-H2-HT + 6753 2108 60 -0.834 -0.0876207242 0.4837531134 13.2365365414 # SOLV-2108-TIP3-OH2-OT + 6754 2108 18 0.417 -0.9145961432 0.0068910261 13.0294564526 # SOLV-2108-TIP3-H1-HT + 6755 2108 18 0.417 0.3747121599 0.4701444333 12.3758004616 # SOLV-2108-TIP3-H2-HT + 6756 2109 60 -0.834 3.8356494314 -0.4637618388 12.5632821699 # SOLV-2109-TIP3-OH2-OT + 6757 2109 18 0.417 3.3533337278 -0.7197534560 13.3746325847 # SOLV-2109-TIP3-H1-HT + 6758 2109 18 0.417 3.0693534848 -0.3339576926 11.9630837633 # SOLV-2109-TIP3-H2-HT + 6759 2110 60 -0.834 6.3768571279 -1.1513773050 11.6081975185 # SOLV-2110-TIP3-OH2-OT + 6760 2110 18 0.417 5.4970936156 -1.0540353513 12.0260024815 # SOLV-2110-TIP3-H1-HT + 6761 2110 18 0.417 6.8909754440 -1.6088285609 12.3038595540 # SOLV-2110-TIP3-H2-HT + 6762 2111 60 -0.834 8.1601357005 -2.2613739814 13.5101182432 # SOLV-2111-TIP3-OH2-OT + 6763 2111 18 0.417 8.1455558993 -3.2389422218 13.4254065704 # SOLV-2111-TIP3-H1-HT + 6764 2111 18 0.417 7.8781639118 -2.1303744062 14.4399059529 # SOLV-2111-TIP3-H2-HT + 6765 2112 60 -0.834 -2.1547858458 -1.4205411418 12.8087646210 # SOLV-2112-TIP3-OH2-OT + 6766 2112 18 0.417 -2.1450503694 -2.2485344306 12.2961677617 # SOLV-2112-TIP3-H1-HT + 6767 2112 18 0.417 -2.0371587096 -1.7655669063 13.7197634078 # SOLV-2112-TIP3-H2-HT + 6768 2113 60 -0.834 3.0139823095 -4.9071084841 11.3385015837 # SOLV-2113-TIP3-OH2-OT + 6769 2113 18 0.417 3.5481122924 -5.7295343202 11.4231223106 # SOLV-2113-TIP3-H1-HT + 6770 2113 18 0.417 2.1812973132 -5.2521745366 11.0083081994 # SOLV-2113-TIP3-H2-HT + 6771 2114 60 -0.834 3.1254394133 -3.6123923078 13.8399254160 # SOLV-2114-TIP3-OH2-OT + 6772 2114 18 0.417 3.1203624536 -3.9067199078 12.9074190518 # SOLV-2114-TIP3-H1-HT + 6773 2114 18 0.417 2.5685825109 -2.8026130078 13.8091696927 # SOLV-2114-TIP3-H2-HT + 6774 2115 60 -0.834 2.2752451422 13.4618823782 -3.6759759713 # SOLV-2115-TIP3-OH2-OT + 6775 2115 18 0.417 2.9490511786 12.9775772587 -3.1704272846 # SOLV-2115-TIP3-H1-HT + 6776 2115 18 0.417 2.8304145468 14.1737421386 -4.0389021718 # SOLV-2115-TIP3-H2-HT + 6777 2116 60 -0.834 -4.8024470825 13.2615264219 1.5487299825 # SOLV-2116-TIP3-OH2-OT + 6778 2116 18 0.417 -5.4669792507 13.0219488454 0.8633582544 # SOLV-2116-TIP3-H1-HT + 6779 2116 18 0.417 -4.4644705616 12.3912885206 1.7733162928 # SOLV-2116-TIP3-H2-HT + 6780 2117 60 -0.834 13.4200175219 11.9530078150 6.4312135937 # SOLV-2117-TIP3-OH2-OT + 6781 2117 18 0.417 13.4049540381 12.1687894122 7.3806955990 # SOLV-2117-TIP3-H1-HT + 6782 2117 18 0.417 14.2201848545 12.4159402546 6.1285606089 # SOLV-2117-TIP3-H2-HT + 6783 2118 60 -0.834 12.8202356018 11.7666767412 9.2340649576 # SOLV-2118-TIP3-OH2-OT + 6784 2118 18 0.417 12.2451334226 11.0537424833 8.8869377889 # SOLV-2118-TIP3-H1-HT + 6785 2118 18 0.417 13.3607105861 11.2619081543 9.8594836400 # SOLV-2118-TIP3-H2-HT + 6786 2119 60 -0.834 11.3535572856 7.4706779506 14.0132498488 # SOLV-2119-TIP3-OH2-OT + 6787 2119 18 0.417 10.4955280845 7.5732079709 14.4718068696 # SOLV-2119-TIP3-H1-HT + 6788 2119 18 0.417 11.8389838554 8.2491849648 14.3555880209 # SOLV-2119-TIP3-H2-HT + 6789 2120 60 -0.834 13.1049711432 5.6145308164 -0.7176686912 # SOLV-2120-TIP3-OH2-OT + 6790 2120 18 0.417 13.7811042230 6.3007192372 -0.5945681784 # SOLV-2120-TIP3-H1-HT + 6791 2120 18 0.417 13.1108680223 5.1229391948 0.1185653540 # SOLV-2120-TIP3-H2-HT + 6792 2121 60 -0.834 13.0759236759 3.7178799205 1.4009044083 # SOLV-2121-TIP3-OH2-OT + 6793 2121 18 0.417 12.2032408202 3.9118565116 1.7627918336 # SOLV-2121-TIP3-H1-HT + 6794 2121 18 0.417 13.6624669228 3.8177918887 2.1779986397 # SOLV-2121-TIP3-H2-HT + 6795 2122 60 -0.834 13.1661270786 6.8271167388 6.4388987678 # SOLV-2122-TIP3-OH2-OT + 6796 2122 18 0.417 13.6404660276 6.1579693769 5.9148569571 # SOLV-2122-TIP3-H1-HT + 6797 2122 18 0.417 13.3935530401 7.6586616565 5.9686125789 # SOLV-2122-TIP3-H2-HT + 6798 2123 60 -0.834 11.2269888255 9.5345302161 8.5217636371 # SOLV-2123-TIP3-OH2-OT + 6799 2123 18 0.417 10.4749548644 10.0050281095 8.9326717995 # SOLV-2123-TIP3-H1-HT + 6800 2123 18 0.417 10.8889673162 9.3740897015 7.6118122124 # SOLV-2123-TIP3-H2-HT + 6801 2124 60 -0.834 13.3515738308 3.7584349982 -2.6380671645 # SOLV-2124-TIP3-OH2-OT + 6802 2124 18 0.417 12.9151931793 4.1823552825 -3.4092940603 # SOLV-2124-TIP3-H1-HT + 6803 2124 18 0.417 13.0458592822 4.3831003388 -1.9362394858 # SOLV-2124-TIP3-H2-HT + 6804 2125 60 -0.834 11.7165080486 4.4604667357 11.6304645133 # SOLV-2125-TIP3-OH2-OT + 6805 2125 18 0.417 12.3482941030 3.7451177513 11.4156467319 # SOLV-2125-TIP3-H1-HT + 6806 2125 18 0.417 11.9801398076 5.1704731980 11.0274072243 # SOLV-2125-TIP3-H2-HT + 6807 2126 60 -0.834 13.2869494092 2.1803874014 11.4257375456 # SOLV-2126-TIP3-OH2-OT + 6808 2126 18 0.417 12.3659203823 1.8540081739 11.5325443742 # SOLV-2126-TIP3-H1-HT + 6809 2126 18 0.417 13.7742919195 1.3768840625 11.7094912860 # SOLV-2126-TIP3-H2-HT + 6810 2127 60 -0.834 11.0303735677 0.3864826230 5.5898493609 # SOLV-2127-TIP3-OH2-OT + 6811 2127 18 0.417 11.9858730374 0.5110525716 5.4017453935 # SOLV-2127-TIP3-H1-HT + 6812 2127 18 0.417 11.0372255206 0.5795677647 6.5456351593 # SOLV-2127-TIP3-H2-HT + 6813 2128 60 -0.834 11.3551787777 1.3289734054 8.2606637074 # SOLV-2128-TIP3-OH2-OT + 6814 2128 18 0.417 10.5401879518 1.6600009918 8.6847687395 # SOLV-2128-TIP3-H1-HT + 6815 2128 18 0.417 11.8572851959 2.1624423714 8.1337137553 # SOLV-2128-TIP3-H2-HT + 6816 2129 60 -0.834 -4.4839191289 -0.2305965027 11.9045881449 # SOLV-2129-TIP3-OH2-OT + 6817 2129 18 0.417 -3.5897821299 -0.5002092484 12.2005093214 # SOLV-2129-TIP3-H1-HT + 6818 2129 18 0.417 -4.9520625523 -1.0893870442 11.9658227920 # SOLV-2129-TIP3-H2-HT + 6819 2130 60 -0.834 13.5575298801 -4.4384300822 13.5841055966 # SOLV-2130-TIP3-OH2-OT + 6820 2130 18 0.417 14.1596755062 -5.0917392008 13.1639381250 # SOLV-2130-TIP3-H1-HT + 6821 2130 18 0.417 13.5298753308 -3.7325951519 12.9031570019 # SOLV-2130-TIP3-H2-HT + 6822 2131 60 -0.834 11.5962738015 -2.9071823150 0.1894963234 # SOLV-2131-TIP3-OH2-OT + 6823 2131 18 0.417 11.5224695825 -3.1137153035 1.1363539008 # SOLV-2131-TIP3-H1-HT + 6824 2131 18 0.417 10.7634850442 -3.2866752428 -0.1543682237 # SOLV-2131-TIP3-H2-HT + 6825 2132 60 -0.834 12.9311781247 -2.5796660398 11.6779663401 # SOLV-2132-TIP3-OH2-OT + 6826 2132 18 0.417 12.0945761924 -2.0710463973 11.7134282881 # SOLV-2132-TIP3-H1-HT + 6827 2132 18 0.417 12.7176794085 -3.1929616625 10.9460181829 # SOLV-2132-TIP3-H2-HT + 6828 2133 60 -0.834 13.3909959840 -2.5188207089 -3.0626473168 # SOLV-2133-TIP3-OH2-OT + 6829 2133 18 0.417 13.6147127893 -3.2393409972 -3.6917870711 # SOLV-2133-TIP3-H1-HT + 6830 2133 18 0.417 12.7125619302 -2.0245913978 -3.5505052688 # SOLV-2133-TIP3-H2-HT + 6831 2134 60 -0.834 10.1946211924 12.5454175819 1.9085956109 # SOLV-2134-TIP3-OH2-OT + 6832 2134 18 0.417 10.8318209525 12.4162902863 1.1766638299 # SOLV-2134-TIP3-H1-HT + 6833 2134 18 0.417 10.7479670601 12.9732445197 2.5710988695 # SOLV-2134-TIP3-H2-HT + 6834 2135 60 -0.834 -2.5192830264 9.7107840418 12.3353169407 # SOLV-2135-TIP3-OH2-OT + 6835 2135 18 0.417 -3.3543032975 9.6573964263 11.8344873515 # SOLV-2135-TIP3-H1-HT + 6836 2135 18 0.417 -2.7593416980 9.2986778475 13.1726981309 # SOLV-2135-TIP3-H2-HT + 6837 2136 60 -0.834 0.5798633807 10.6798140223 8.9068643284 # SOLV-2136-TIP3-OH2-OT + 6838 2136 18 0.417 0.4097461355 11.5818590191 8.5645880765 # SOLV-2136-TIP3-H1-HT + 6839 2136 18 0.417 1.4773819628 10.5528881636 8.5406487775 # SOLV-2136-TIP3-H2-HT + 6840 2137 60 -0.834 4.5154363969 11.6422778750 11.4054171628 # SOLV-2137-TIP3-OH2-OT + 6841 2137 18 0.417 4.6688416822 11.3670230617 12.3335727058 # SOLV-2137-TIP3-H1-HT + 6842 2137 18 0.417 5.3390953620 12.1433979959 11.2233806417 # SOLV-2137-TIP3-H2-HT + 6843 2138 60 -0.834 6.7976775144 13.1261848117 10.9966269019 # SOLV-2138-TIP3-OH2-OT + 6844 2138 18 0.417 7.4658508431 12.6344892919 10.4972272320 # SOLV-2138-TIP3-H1-HT + 6845 2138 18 0.417 7.3075799333 13.4214484853 11.7806937072 # SOLV-2138-TIP3-H2-HT + 6846 2139 60 -0.834 12.0357734775 -4.5515089831 9.8761109422 # SOLV-2139-TIP3-OH2-OT + 6847 2139 18 0.417 11.2826828703 -4.4489326360 9.2674184062 # SOLV-2139-TIP3-H1-HT + 6848 2139 18 0.417 12.3157929709 -5.4752167291 9.6708747354 # SOLV-2139-TIP3-H2-HT + 6849 2140 60 -0.834 -2.2322960157 13.6277116794 8.7082287920 # SOLV-2140-TIP3-OH2-OT + 6850 2140 18 0.417 -3.0420028479 14.0515768712 8.3497335069 # SOLV-2140-TIP3-H1-HT + 6851 2140 18 0.417 -2.2553813787 13.9400089695 9.6188097851 # SOLV-2140-TIP3-H2-HT + 6852 2141 60 -0.834 0.3289847124 13.1941872825 7.9009274591 # SOLV-2141-TIP3-OH2-OT + 6853 2141 18 0.417 -0.6233989535 13.3619917815 8.0903101972 # SOLV-2141-TIP3-H1-HT + 6854 2141 18 0.417 0.4197527440 13.6054780207 7.0175056659 # SOLV-2141-TIP3-H2-HT + 6855 2142 60 -0.834 4.8784731021 12.8066729069 7.0826156336 # SOLV-2142-TIP3-OH2-OT + 6856 2142 18 0.417 4.4324984926 13.1864869247 6.2993448587 # SOLV-2142-TIP3-H1-HT + 6857 2142 18 0.417 4.9979293987 13.6018683107 7.6367465730 # SOLV-2142-TIP3-H2-HT + 6858 2143 60 -0.834 7.2023845497 11.7000090535 8.0837672293 # SOLV-2143-TIP3-OH2-OT + 6859 2143 18 0.417 6.3590944315 11.9922030480 7.6789063609 # SOLV-2143-TIP3-H1-HT + 6860 2143 18 0.417 7.8300215634 12.2887450791 7.6413892443 # SOLV-2143-TIP3-H2-HT + 6861 2144 60 -0.834 9.7386273733 13.3296155223 8.0489393465 # SOLV-2144-TIP3-OH2-OT + 6862 2144 18 0.417 9.8102604803 14.2570246939 7.7434213724 # SOLV-2144-TIP3-H1-HT + 6863 2144 18 0.417 10.0702920460 12.8452392962 7.2594779455 # SOLV-2144-TIP3-H2-HT + 6864 2145 60 -0.834 -2.7738584509 12.1829636145 5.7624431989 # SOLV-2145-TIP3-OH2-OT + 6865 2145 18 0.417 -2.7486852620 11.7805474740 6.6590429477 # SOLV-2145-TIP3-H1-HT + 6866 2145 18 0.417 -2.4557510297 11.4271191818 5.2542584848 # SOLV-2145-TIP3-H2-HT + 6867 2146 60 -0.834 2.4100867592 11.3889688775 5.4177737364 # SOLV-2146-TIP3-OH2-OT + 6868 2146 18 0.417 2.3955513128 10.5267678423 4.9725052774 # SOLV-2146-TIP3-H1-HT + 6869 2146 18 0.417 2.5687491326 11.1173761074 6.3402646119 # SOLV-2146-TIP3-H2-HT + 6870 2147 60 -0.834 10.2005154531 -4.9010750196 4.1286862147 # SOLV-2147-TIP3-OH2-OT + 6871 2147 18 0.417 11.0658885908 -4.5609169674 3.7939968404 # SOLV-2147-TIP3-H1-HT + 6872 2147 18 0.417 9.6758805462 -4.1035780374 3.9808570557 # SOLV-2147-TIP3-H2-HT + 6873 2148 60 -0.834 12.2607008266 -3.8918411247 2.7700635246 # SOLV-2148-TIP3-OH2-OT + 6874 2148 18 0.417 12.9521618688 -4.4427966822 2.3452393469 # SOLV-2148-TIP3-H1-HT + 6875 2148 18 0.417 12.7291659637 -3.0269303475 2.8109411547 # SOLV-2148-TIP3-H2-HT + 6876 2149 60 -0.834 9.4636266986 -4.2636887326 -0.8965717911 # SOLV-2149-TIP3-OH2-OT + 6877 2149 18 0.417 8.8588083522 -4.0080457678 -1.6228025270 # SOLV-2149-TIP3-H1-HT + 6878 2149 18 0.417 8.9471164104 -4.9273606622 -0.4310888827 # SOLV-2149-TIP3-H2-HT + 6879 2150 60 -0.834 -3.5605722563 11.1753573979 -1.3877057149 # SOLV-2150-TIP3-OH2-OT + 6880 2150 18 0.417 -4.3434086621 11.4748551780 -1.8799641451 # SOLV-2150-TIP3-H1-HT + 6881 2150 18 0.417 -3.0654956337 11.9962449569 -1.2910875205 # SOLV-2150-TIP3-H2-HT + 6882 2151 60 -0.834 5.0586436675 12.6642770487 -3.0055343250 # SOLV-2151-TIP3-OH2-OT + 6883 2151 18 0.417 6.0277588421 12.7469783740 -3.0291908463 # SOLV-2151-TIP3-H1-HT + 6884 2151 18 0.417 4.9449329052 11.9177365512 -3.6270639729 # SOLV-2151-TIP3-H2-HT + 6885 2152 60 -0.834 12.1772014181 12.3131826173 -0.0227015218 # SOLV-2152-TIP3-OH2-OT + 6886 2152 18 0.417 12.0574084874 11.3971622787 -0.3734218672 # SOLV-2152-TIP3-H1-HT + 6887 2152 18 0.417 11.9850460852 12.8349395797 -0.8298276141 # SOLV-2152-TIP3-H2-HT + 6888 2153 60 -0.834 -2.3753502476 -3.9423988592 11.4495195106 # SOLV-2153-TIP3-OH2-OT + 6889 2153 18 0.417 -2.9059549401 -4.6976228732 11.7933686965 # SOLV-2153-TIP3-H1-HT + 6890 2153 18 0.417 -1.5264344840 -4.1225899886 11.9075270015 # SOLV-2153-TIP3-H2-HT + 6891 2154 60 -0.834 -0.3120929183 -4.5942766603 13.1566237813 # SOLV-2154-TIP3-OH2-OT + 6892 2154 18 0.417 0.6032172112 -4.8752417634 13.2831057118 # SOLV-2154-TIP3-H1-HT + 6893 2154 18 0.417 -0.7957222541 -5.3370554067 13.5790044604 # SOLV-2154-TIP3-H2-HT + 6894 2155 60 -0.834 8.3384292655 -5.0308537419 13.2464716831 # SOLV-2155-TIP3-OH2-OT + 6895 2155 18 0.417 8.2213237328 -5.5304493940 14.0845069370 # SOLV-2155-TIP3-H1-HT + 6896 2155 18 0.417 9.2906231663 -5.1833746890 13.0669340656 # SOLV-2155-TIP3-H2-HT + 6897 2156 60 -0.834 11.1624377502 10.8571359119 11.9744024388 # SOLV-2156-TIP3-OH2-OT + 6898 2156 18 0.417 10.5164155722 10.8315526990 11.2346222828 # SOLV-2156-TIP3-H1-HT + 6899 2156 18 0.417 11.0813622723 11.7970277188 12.2339645195 # SOLV-2156-TIP3-H2-HT + 6900 2157 60 -0.834 16.8758766944 3.5850937562 6.9468070791 # SOLV-2157-TIP3-OH2-OT + 6901 2157 18 0.417 16.8965120874 2.7437095672 7.4412552028 # SOLV-2157-TIP3-H1-HT + 6902 2157 18 0.417 17.7470022090 3.9483667453 7.1514531017 # SOLV-2157-TIP3-H2-HT + 6903 2158 60 -0.834 18.0227520888 8.2325009455 5.3527236855 # SOLV-2158-TIP3-OH2-OT + 6904 2158 18 0.417 17.7955098684 7.3222928473 5.0665965481 # SOLV-2158-TIP3-H1-HT + 6905 2158 18 0.417 18.9973163290 8.1397957180 5.4165509728 # SOLV-2158-TIP3-H2-HT + 6906 2159 60 -0.834 14.6473388970 1.5585049990 0.3901863452 # SOLV-2159-TIP3-OH2-OT + 6907 2159 18 0.417 14.0863476935 2.3060659072 0.6833116537 # SOLV-2159-TIP3-H1-HT + 6908 2159 18 0.417 14.1421292484 1.2414557203 -0.3742572290 # SOLV-2159-TIP3-H2-HT + 6909 2160 60 -0.834 15.0809883798 3.8472658934 3.2722688996 # SOLV-2160-TIP3-OH2-OT + 6910 2160 18 0.417 15.4367641005 2.9533939794 3.4802274341 # SOLV-2160-TIP3-H1-HT + 6911 2160 18 0.417 15.8305457972 4.2766319995 2.8446369862 # SOLV-2160-TIP3-H2-HT + 6912 2161 60 -0.834 23.1473618508 6.7284665955 6.0235748253 # SOLV-2161-TIP3-OH2-OT + 6913 2161 18 0.417 23.7643918887 5.9662534129 5.9230102344 # SOLV-2161-TIP3-H1-HT + 6914 2161 18 0.417 23.6910205843 7.4582485921 5.6659408202 # SOLV-2161-TIP3-H2-HT + 6915 2162 60 -0.834 19.2188606454 -1.0050176662 3.3683338211 # SOLV-2162-TIP3-OH2-OT + 6916 2162 18 0.417 19.4259142857 -0.2049349092 2.8435668319 # SOLV-2162-TIP3-H1-HT + 6917 2162 18 0.417 18.7862893730 -1.5616095209 2.6844948511 # SOLV-2162-TIP3-H2-HT + 6918 2163 60 -0.834 15.9798766623 1.3623671123 4.0115314521 # SOLV-2163-TIP3-OH2-OT + 6919 2163 18 0.417 16.5860653996 0.8858173303 4.6122162210 # SOLV-2163-TIP3-H1-HT + 6920 2163 18 0.417 16.2461217822 0.9785470710 3.1499198389 # SOLV-2163-TIP3-H2-HT + 6921 2164 60 -0.834 20.7880636421 2.7553835437 3.5266110823 # SOLV-2164-TIP3-OH2-OT + 6922 2164 18 0.417 21.5872875212 2.2210320004 3.7327345813 # SOLV-2164-TIP3-H1-HT + 6923 2164 18 0.417 20.3352376300 2.1493721910 2.9013842849 # SOLV-2164-TIP3-H2-HT + 6924 2165 60 -0.834 18.1838646941 -2.0605709546 7.4690290518 # SOLV-2165-TIP3-OH2-OT + 6925 2165 18 0.417 17.9456559788 -1.4456431546 6.7480626121 # SOLV-2165-TIP3-H1-HT + 6926 2165 18 0.417 17.4337283251 -1.9117908941 8.0797266524 # SOLV-2165-TIP3-H2-HT + 6927 2166 60 -0.834 20.9702177200 5.6838110916 7.4985559709 # SOLV-2166-TIP3-OH2-OT + 6928 2166 18 0.417 20.3859778788 6.3987269578 7.8377017092 # SOLV-2166-TIP3-H1-HT + 6929 2166 18 0.417 21.6725377762 6.2048483587 7.0594116823 # SOLV-2166-TIP3-H2-HT + 6930 2167 60 -0.834 17.7282902764 -0.2479149807 5.4480289159 # SOLV-2167-TIP3-OH2-OT + 6931 2167 18 0.417 18.3789256061 0.3116185954 5.9256694230 # SOLV-2167-TIP3-H1-HT + 6932 2167 18 0.417 18.3080314841 -0.5891446116 4.7220064952 # SOLV-2167-TIP3-H2-HT + 6933 2168 60 -0.834 19.4404823960 7.7418135531 8.6945211570 # SOLV-2168-TIP3-OH2-OT + 6934 2168 18 0.417 19.4630185539 8.6948098316 8.4726073405 # SOLV-2168-TIP3-H1-HT + 6935 2168 18 0.417 18.4730576155 7.6363005362 8.8143175307 # SOLV-2168-TIP3-H2-HT + 6936 2169 60 -0.834 15.2775745803 7.4005738347 -0.7899597069 # SOLV-2169-TIP3-OH2-OT + 6937 2169 18 0.417 14.9757198953 7.8469319108 -1.6015644731 # SOLV-2169-TIP3-H1-HT + 6938 2169 18 0.417 15.5368199739 8.1635656600 -0.2314785642 # SOLV-2169-TIP3-H2-HT + 6939 2170 60 -0.834 21.5664349780 -5.2014139609 4.7579491963 # SOLV-2170-TIP3-OH2-OT + 6940 2170 18 0.417 21.2639481928 -6.1294410595 4.8632501579 # SOLV-2170-TIP3-H1-HT + 6941 2170 18 0.417 20.8255995852 -4.7130456202 5.1726501521 # SOLV-2170-TIP3-H2-HT + 6942 2171 60 -0.834 19.3964447064 4.8446034075 2.2859947032 # SOLV-2171-TIP3-OH2-OT + 6943 2171 18 0.417 19.1712164120 4.5282963395 1.3862023617 # SOLV-2171-TIP3-H1-HT + 6944 2171 18 0.417 19.9665185239 4.1230662414 2.6220046335 # SOLV-2171-TIP3-H2-HT + 6945 2172 60 -0.834 20.6984529273 7.9452058665 5.1427530717 # SOLV-2172-TIP3-OH2-OT + 6946 2172 18 0.417 20.8738228744 8.1421310002 4.2121901192 # SOLV-2172-TIP3-H1-HT + 6947 2172 18 0.417 21.4485264195 7.3734232851 5.3849571618 # SOLV-2172-TIP3-H2-HT + 6948 2173 60 -0.834 19.7772884642 3.6264616232 6.0134792168 # SOLV-2173-TIP3-OH2-OT + 6949 2173 18 0.417 20.2228189444 3.4865159714 5.1497431427 # SOLV-2173-TIP3-H1-HT + 6950 2173 18 0.417 20.2577240641 4.3949646012 6.3831450917 # SOLV-2173-TIP3-H2-HT + 6951 2174 60 -0.834 20.8936823601 7.9623956651 11.0747852081 # SOLV-2174-TIP3-OH2-OT + 6952 2174 18 0.417 20.2731856669 8.6828156991 11.3072129742 # SOLV-2174-TIP3-H1-HT + 6953 2174 18 0.417 20.4927261092 7.6854811294 10.2241981156 # SOLV-2174-TIP3-H2-HT + 6954 2175 60 -0.834 17.6934873992 3.9784496291 10.1683481267 # SOLV-2175-TIP3-OH2-OT + 6955 2175 18 0.417 17.7371741106 4.8003684248 10.6806699331 # SOLV-2175-TIP3-H1-HT + 6956 2175 18 0.417 16.7321296582 3.9411958460 9.9664605856 # SOLV-2175-TIP3-H2-HT + 6957 2176 60 -0.834 18.9202414078 9.8718461469 11.3946682278 # SOLV-2176-TIP3-OH2-OT + 6958 2176 18 0.417 18.9505904570 10.1894379836 10.4644210095 # SOLV-2176-TIP3-H1-HT + 6959 2176 18 0.417 17.9613072491 9.7471567137 11.5432002356 # SOLV-2176-TIP3-H2-HT + 6960 2177 60 -0.834 18.5449437150 4.0019386679 -0.3012029682 # SOLV-2177-TIP3-OH2-OT + 6961 2177 18 0.417 18.0473333278 4.6578812232 -0.8424471601 # SOLV-2177-TIP3-H1-HT + 6962 2177 18 0.417 17.8760190259 3.3168345355 -0.1981720071 # SOLV-2177-TIP3-H2-HT + 6963 2178 60 -0.834 14.4792558128 6.3717112129 8.7914976171 # SOLV-2178-TIP3-OH2-OT + 6964 2178 18 0.417 13.9496992662 6.5603777250 7.9812575064 # SOLV-2178-TIP3-H1-HT + 6965 2178 18 0.417 14.6188019511 5.4130725994 8.7189016361 # SOLV-2178-TIP3-H2-HT + 6966 2179 60 -0.834 14.2866370628 9.2299641865 5.4874353304 # SOLV-2179-TIP3-OH2-OT + 6967 2179 18 0.417 15.2145336033 9.1827026058 5.7552808189 # SOLV-2179-TIP3-H1-HT + 6968 2179 18 0.417 13.9684597885 9.9918333535 6.0030292469 # SOLV-2179-TIP3-H2-HT + 6969 2180 60 -0.834 23.3367857700 9.3236681175 10.7893960881 # SOLV-2180-TIP3-OH2-OT + 6970 2180 18 0.417 22.8966605599 10.1337062667 10.5252754734 # SOLV-2180-TIP3-H1-HT + 6971 2180 18 0.417 22.5975028021 8.6884611309 10.7860382511 # SOLV-2180-TIP3-H2-HT + 6972 2181 60 -0.834 23.6469324703 13.2236257707 0.1771837304 # SOLV-2181-TIP3-OH2-OT + 6973 2181 18 0.417 23.4211528373 12.9324261227 -0.7177197257 # SOLV-2181-TIP3-H1-HT + 6974 2181 18 0.417 24.1426504934 14.0409961001 -0.0051926737 # SOLV-2181-TIP3-H2-HT + 6975 2182 60 -0.834 17.4293710530 11.7192876897 1.8199261317 # SOLV-2182-TIP3-OH2-OT + 6976 2182 18 0.417 17.5175941429 11.3954378925 2.7427453656 # SOLV-2182-TIP3-H1-HT + 6977 2182 18 0.417 16.8651273376 11.0200603917 1.4300865178 # SOLV-2182-TIP3-H2-HT + 6978 2183 60 -0.834 16.7695712991 7.7313069776 9.3881438418 # SOLV-2183-TIP3-OH2-OT + 6979 2183 18 0.417 16.7638627358 7.3498083034 10.2699348843 # SOLV-2183-TIP3-H1-HT + 6980 2183 18 0.417 15.9428738219 7.3469983123 9.0227291048 # SOLV-2183-TIP3-H2-HT + 6981 2184 60 -0.834 19.3236674983 -3.9734485976 5.8445770525 # SOLV-2184-TIP3-OH2-OT + 6982 2184 18 0.417 18.5305894141 -4.0408176246 5.2701017735 # SOLV-2184-TIP3-H1-HT + 6983 2184 18 0.417 19.0403119235 -3.2429630618 6.4310158177 # SOLV-2184-TIP3-H2-HT + 6984 2185 60 -0.834 23.5592058633 -1.6388924076 -3.2831962324 # SOLV-2185-TIP3-OH2-OT + 6985 2185 18 0.417 22.9028738878 -1.8997355374 -2.6113695529 # SOLV-2185-TIP3-H1-HT + 6986 2185 18 0.417 23.3155355644 -2.2467241288 -4.0025410719 # SOLV-2185-TIP3-H2-HT + 6987 2186 60 -0.834 19.5415488921 1.0995862240 7.0134905949 # SOLV-2186-TIP3-OH2-OT + 6988 2186 18 0.417 18.8412820881 1.1820295342 7.6931548581 # SOLV-2186-TIP3-H1-HT + 6989 2186 18 0.417 19.6042643038 2.0225769793 6.6800501179 # SOLV-2186-TIP3-H2-HT + 6990 2187 60 -0.834 19.4528204270 1.1812315334 1.7026957231 # SOLV-2187-TIP3-OH2-OT + 6991 2187 18 0.417 18.4928731505 1.0005270460 1.5978091483 # SOLV-2187-TIP3-H1-HT + 6992 2187 18 0.417 19.7775848361 1.0136240642 0.7941952750 # SOLV-2187-TIP3-H2-HT + 6993 2188 60 -0.834 17.2329560359 1.2852949896 8.5595719490 # SOLV-2188-TIP3-OH2-OT + 6994 2188 18 0.417 17.1843532323 1.7364295095 9.4125704277 # SOLV-2188-TIP3-H1-HT + 6995 2188 18 0.417 16.7974772865 0.4295013667 8.7581204874 # SOLV-2188-TIP3-H2-HT + 6996 2189 60 -0.834 20.4901435446 -1.1766283256 -4.7242438174 # SOLV-2189-TIP3-OH2-OT + 6997 2189 18 0.417 20.0860754273 -1.4058901655 -3.8641979406 # SOLV-2189-TIP3-H1-HT + 6998 2189 18 0.417 19.8442261563 -0.5224943982 -5.0580459734 # SOLV-2189-TIP3-H2-HT + 6999 2190 60 -0.834 13.7939695077 -1.6864267043 2.5804158857 # SOLV-2190-TIP3-OH2-OT + 7000 2190 18 0.417 14.4512160828 -1.6019115683 3.2982228939 # SOLV-2190-TIP3-H1-HT + 7001 2190 18 0.417 14.3206190527 -1.6235972095 1.7714829461 # SOLV-2190-TIP3-H2-HT + 7002 2191 60 -0.834 21.8373013315 -1.4515947576 2.6735197767 # SOLV-2191-TIP3-OH2-OT + 7003 2191 18 0.417 20.9670841818 -1.5312903671 3.1071248890 # SOLV-2191-TIP3-H1-HT + 7004 2191 18 0.417 22.4006308250 -1.2003778284 3.4167526124 # SOLV-2191-TIP3-H2-HT + 7005 2192 60 -0.834 16.8482149514 0.3526251214 1.5548391590 # SOLV-2192-TIP3-OH2-OT + 7006 2192 18 0.417 16.0452700557 0.6740544438 1.0774151776 # SOLV-2192-TIP3-H1-HT + 7007 2192 18 0.417 16.9583776945 -0.5502258199 1.2044962914 # SOLV-2192-TIP3-H2-HT + 7008 2193 60 -0.834 20.5269968607 0.4915718460 -0.7935869477 # SOLV-2193-TIP3-OH2-OT + 7009 2193 18 0.417 21.4182229031 0.3284391018 -0.4119624864 # SOLV-2193-TIP3-H1-HT + 7010 2193 18 0.417 20.7351139834 1.0433996337 -1.5586086221 # SOLV-2193-TIP3-H2-HT + 7011 2194 60 -0.834 17.6966233649 6.3771189826 12.1472832416 # SOLV-2194-TIP3-OH2-OT + 7012 2194 18 0.417 17.4570707287 7.3157532138 12.0812969731 # SOLV-2194-TIP3-H1-HT + 7013 2194 18 0.417 16.8962658168 6.0357187776 12.5907325886 # SOLV-2194-TIP3-H2-HT + 7014 2195 60 -0.834 22.9488786226 1.1133564944 4.1245460189 # SOLV-2195-TIP3-OH2-OT + 7015 2195 18 0.417 23.8304541308 1.0915159229 3.7300325433 # SOLV-2195-TIP3-H1-HT + 7016 2195 18 0.417 23.1716902934 1.0136450804 5.0678720864 # SOLV-2195-TIP3-H2-HT + 7017 2196 60 -0.834 18.0655791910 -2.3693842482 1.2822319444 # SOLV-2196-TIP3-OH2-OT + 7018 2196 18 0.417 17.4157818778 -3.0799471651 1.4977102289 # SOLV-2196-TIP3-H1-HT + 7019 2196 18 0.417 18.7221860526 -2.8928886133 0.8058125156 # SOLV-2196-TIP3-H2-HT + 7020 2197 60 -0.834 21.9480085785 -0.2938607922 7.2194661520 # SOLV-2197-TIP3-OH2-OT + 7021 2197 18 0.417 21.1963506902 0.3122077915 7.0639633830 # SOLV-2197-TIP3-H1-HT + 7022 2197 18 0.417 22.5840434428 0.2488369723 7.7218805215 # SOLV-2197-TIP3-H2-HT + 7023 2198 60 -0.834 22.3163711855 6.6104333919 -1.2675100422 # SOLV-2198-TIP3-OH2-OT + 7024 2198 18 0.417 21.7422591410 5.9161095873 -1.6469820662 # SOLV-2198-TIP3-H1-HT + 7025 2198 18 0.417 22.0794786749 6.5549953268 -0.3162072142 # SOLV-2198-TIP3-H2-HT + 7026 2199 60 -0.834 17.8912928212 5.6160693421 4.5277245054 # SOLV-2199-TIP3-OH2-OT + 7027 2199 18 0.417 18.4505206072 5.4283963395 3.7469704895 # SOLV-2199-TIP3-H1-HT + 7028 2199 18 0.417 17.9793276712 4.8064960261 5.0452052938 # SOLV-2199-TIP3-H2-HT + 7029 2200 60 -0.834 14.9446591480 3.6221766514 9.7676309356 # SOLV-2200-TIP3-OH2-OT + 7030 2200 18 0.417 14.5083812217 3.1996534900 10.5349132299 # SOLV-2200-TIP3-H1-HT + 7031 2200 18 0.417 14.2645030835 3.4455456311 9.0874051845 # SOLV-2200-TIP3-H2-HT + 7032 2201 60 -0.834 20.0787399737 9.0298491436 1.8459551359 # SOLV-2201-TIP3-OH2-OT + 7033 2201 18 0.417 20.1777593644 9.9154471669 1.4636752388 # SOLV-2201-TIP3-H1-HT + 7034 2201 18 0.417 19.1191376313 8.9631539354 1.9313880772 # SOLV-2201-TIP3-H2-HT + 7035 2202 60 -0.834 15.9492171078 3.5296801093 -3.3413708072 # SOLV-2202-TIP3-OH2-OT + 7036 2202 18 0.417 16.4115560214 4.2196223392 -2.8242228899 # SOLV-2202-TIP3-H1-HT + 7037 2202 18 0.417 15.0198766026 3.7033542946 -3.0627080321 # SOLV-2202-TIP3-H2-HT + 7038 2203 60 -0.834 21.3136893126 6.6429084180 1.2752901972 # SOLV-2203-TIP3-OH2-OT + 7039 2203 18 0.417 20.9911913875 7.5521118555 1.4403885523 # SOLV-2203-TIP3-H1-HT + 7040 2203 18 0.417 20.6137883736 6.1161562024 1.7018002317 # SOLV-2203-TIP3-H2-HT + 7041 2204 60 -0.834 22.0881213979 10.5930693466 8.1445354458 # SOLV-2204-TIP3-OH2-OT + 7042 2204 18 0.417 22.4238628109 11.3953465459 7.6821558070 # SOLV-2204-TIP3-H1-HT + 7043 2204 18 0.417 22.9027325897 10.0819762596 8.1873711644 # SOLV-2204-TIP3-H2-HT + 7044 2205 60 -0.834 19.9894643520 11.9132072830 0.9483228667 # SOLV-2205-TIP3-OH2-OT + 7045 2205 18 0.417 19.0226919838 11.8598214625 1.1270876425 # SOLV-2205-TIP3-H1-HT + 7046 2205 18 0.417 20.1425653493 12.8596702276 1.1363313878 # SOLV-2205-TIP3-H2-HT + 7047 2206 60 -0.834 16.1368885675 -1.2604795058 9.1858938019 # SOLV-2206-TIP3-OH2-OT + 7048 2206 18 0.417 15.1976099568 -1.0497074646 9.0021621818 # SOLV-2206-TIP3-H1-HT + 7049 2206 18 0.417 16.0471558559 -2.0360923422 9.7609659875 # SOLV-2206-TIP3-H2-HT + 7050 2207 60 -0.834 16.0810113369 10.4256400478 7.6666591223 # SOLV-2207-TIP3-OH2-OT + 7051 2207 18 0.417 16.4292251100 9.6632615440 8.1553435893 # SOLV-2207-TIP3-H1-HT + 7052 2207 18 0.417 16.3469553269 11.1756550772 8.2226702418 # SOLV-2207-TIP3-H2-HT + 7053 2208 60 -0.834 21.7948503783 8.8654029778 -5.0085378480 # SOLV-2208-TIP3-OH2-OT + 7054 2208 18 0.417 21.8541818566 7.9709639308 -5.3898761955 # SOLV-2208-TIP3-H1-HT + 7055 2208 18 0.417 21.3564157708 8.6743412111 -4.1483663636 # SOLV-2208-TIP3-H2-HT + 7056 2209 60 -0.834 20.7519606709 8.4804856727 -2.5235241757 # SOLV-2209-TIP3-OH2-OT + 7057 2209 18 0.417 21.3541562679 7.8954359594 -2.0146419753 # SOLV-2209-TIP3-H1-HT + 7058 2209 18 0.417 20.8696874638 9.3404351722 -2.0674379021 # SOLV-2209-TIP3-H2-HT + 7059 2210 60 -0.834 17.0142175723 5.6069393080 -1.8929026525 # SOLV-2210-TIP3-OH2-OT + 7060 2210 18 0.417 16.3142079514 6.1127731816 -1.4210891491 # SOLV-2210-TIP3-H1-HT + 7061 2210 18 0.417 17.3988636638 6.3366593894 -2.4183738649 # SOLV-2210-TIP3-H2-HT + 7062 2211 60 -0.834 23.7647083903 10.6187194932 -1.8165439941 # SOLV-2211-TIP3-OH2-OT + 7063 2211 18 0.417 22.8006297382 10.6365818795 -1.6568568846 # SOLV-2211-TIP3-H1-HT + 7064 2211 18 0.417 23.8005740451 10.6470789456 -2.7932690715 # SOLV-2211-TIP3-H2-HT + 7065 2212 60 -0.834 22.8498831521 -0.2604838434 0.4824527196 # SOLV-2212-TIP3-OH2-OT + 7066 2212 18 0.417 23.7729015241 -0.3739017636 0.7869066032 # SOLV-2212-TIP3-H1-HT + 7067 2212 18 0.417 22.4030518709 -0.6070860294 1.2918611292 # SOLV-2212-TIP3-H2-HT + 7068 2213 60 -0.834 23.3587265130 0.9710095727 9.4282154432 # SOLV-2213-TIP3-OH2-OT + 7069 2213 18 0.417 22.6303830970 1.2103515713 10.0016532398 # SOLV-2213-TIP3-H1-HT + 7070 2213 18 0.417 23.9665939053 0.4985561270 10.0305054113 # SOLV-2213-TIP3-H2-HT + 7071 2214 60 -0.834 21.0965137537 11.0220555137 -1.4814648772 # SOLV-2214-TIP3-OH2-OT + 7072 2214 18 0.417 21.2567448968 11.8493698302 -1.9906261409 # SOLV-2214-TIP3-H1-HT + 7073 2214 18 0.417 20.5946304209 11.3651768822 -0.7167186770 # SOLV-2214-TIP3-H2-HT + 7074 2215 60 -0.834 19.5637618238 -1.7851638444 -2.2124981189 # SOLV-2215-TIP3-OH2-OT + 7075 2215 18 0.417 19.5468377957 -0.9931359846 -1.6441551477 # SOLV-2215-TIP3-H1-HT + 7076 2215 18 0.417 20.3872527572 -2.2066722537 -1.9012748079 # SOLV-2215-TIP3-H2-HT + 7077 2216 60 -0.834 17.8560845369 7.9215785115 -3.2926124603 # SOLV-2216-TIP3-OH2-OT + 7078 2216 18 0.417 18.5386650152 8.5215331067 -2.9504838653 # SOLV-2216-TIP3-H1-HT + 7079 2216 18 0.417 18.3902291563 7.4132258407 -3.9375484082 # SOLV-2216-TIP3-H2-HT + 7080 2217 60 -0.834 16.8841854198 -4.2153923026 4.6073710303 # SOLV-2217-TIP3-OH2-OT + 7081 2217 18 0.417 16.7852801452 -4.3179987476 3.6350190343 # SOLV-2217-TIP3-H1-HT + 7082 2217 18 0.417 16.5065739587 -5.0578394025 4.9314468518 # SOLV-2217-TIP3-H2-HT + 7083 2218 60 -0.834 15.7830739241 9.7371937659 0.7328582406 # SOLV-2218-TIP3-OH2-OT + 7084 2218 18 0.417 15.1039860200 9.9047193580 1.4048196839 # SOLV-2218-TIP3-H1-HT + 7085 2218 18 0.417 15.5533352908 10.4066396704 0.0385144116 # SOLV-2218-TIP3-H2-HT + 7086 2219 60 -0.834 15.2593263739 12.6640598788 12.3977333113 # SOLV-2219-TIP3-OH2-OT + 7087 2219 18 0.417 15.9273928393 12.4170436648 13.0796041815 # SOLV-2219-TIP3-H1-HT + 7088 2219 18 0.417 14.8930007154 11.8007151600 12.1488320892 # SOLV-2219-TIP3-H2-HT + 7089 2220 60 -0.834 19.4230647492 10.8898546569 13.8858804323 # SOLV-2220-TIP3-OH2-OT + 7090 2220 18 0.417 20.3555382677 10.6584146677 14.0447678628 # SOLV-2220-TIP3-H1-HT + 7091 2220 18 0.417 19.3222305242 10.5837321898 12.9605955637 # SOLV-2220-TIP3-H2-HT + 7092 2221 60 -0.834 24.0137753175 10.4404017849 -4.6600853315 # SOLV-2221-TIP3-OH2-OT + 7093 2221 18 0.417 23.1958483428 9.9219238384 -4.8119451872 # SOLV-2221-TIP3-H1-HT + 7094 2221 18 0.417 24.6686085282 9.7154725247 -4.5320538504 # SOLV-2221-TIP3-H2-HT + 7095 2222 60 -0.834 15.0582653568 6.2337295581 13.1428865455 # SOLV-2222-TIP3-OH2-OT + 7096 2222 18 0.417 15.0546516853 5.2671897656 12.9905897598 # SOLV-2222-TIP3-H1-HT + 7097 2222 18 0.417 14.3706062260 6.5409216294 12.5116726350 # SOLV-2222-TIP3-H2-HT + 7098 2223 60 -0.834 19.4762887142 6.2000510104 -4.6899825897 # SOLV-2223-TIP3-OH2-OT + 7099 2223 18 0.417 19.7864571265 5.7727368201 -3.8679431179 # SOLV-2223-TIP3-H1-HT + 7100 2223 18 0.417 20.3076057199 6.2412974036 -5.1962819479 # SOLV-2223-TIP3-H2-HT + 7101 2224 60 -0.834 16.0618560512 3.6706046463 12.8493942699 # SOLV-2224-TIP3-OH2-OT + 7102 2224 18 0.417 16.3512675357 2.8076754123 12.5425051387 # SOLV-2224-TIP3-H1-HT + 7103 2224 18 0.417 16.0363544008 3.5675602917 13.8232074481 # SOLV-2224-TIP3-H2-HT + 7104 2225 60 -0.834 20.5044636214 4.7010432717 -2.3458930651 # SOLV-2225-TIP3-OH2-OT + 7105 2225 18 0.417 19.9446366167 4.3044855437 -1.6544124448 # SOLV-2225-TIP3-H1-HT + 7106 2225 18 0.417 20.7931322928 3.9182493002 -2.8644452934 # SOLV-2225-TIP3-H2-HT + 7107 2226 60 -0.834 19.9985569006 2.3945351576 10.0012345003 # SOLV-2226-TIP3-OH2-OT + 7108 2226 18 0.417 19.2270287855 2.9939529037 9.9505164146 # SOLV-2226-TIP3-H1-HT + 7109 2226 18 0.417 20.7142802872 2.9462642157 9.6141855407 # SOLV-2226-TIP3-H2-HT + 7110 2227 60 -0.834 21.5332188236 2.7116197773 -3.9711530325 # SOLV-2227-TIP3-OH2-OT + 7111 2227 18 0.417 21.3334698546 2.9591232080 -4.8964726565 # SOLV-2227-TIP3-H1-HT + 7112 2227 18 0.417 22.3946426640 2.3059420042 -4.0762384173 # SOLV-2227-TIP3-H2-HT + 7113 2228 60 -0.834 20.4409027139 -0.0929573024 10.9548686814 # SOLV-2228-TIP3-OH2-OT + 7114 2228 18 0.417 20.4904429126 -0.7860681738 10.2589724709 # SOLV-2228-TIP3-H1-HT + 7115 2228 18 0.417 20.2510990174 0.7166158471 10.4247276253 # SOLV-2228-TIP3-H2-HT + 7116 2229 60 -0.834 20.5573831907 -1.9152690665 8.8446487256 # SOLV-2229-TIP3-OH2-OT + 7117 2229 18 0.417 21.1127815057 -1.4410323716 8.1819861882 # SOLV-2229-TIP3-H1-HT + 7118 2229 18 0.417 19.7071566905 -1.9756917442 8.3570673893 # SOLV-2229-TIP3-H2-HT + 7119 2230 60 -0.834 22.1662882470 3.6370041793 8.9370696942 # SOLV-2230-TIP3-OH2-OT + 7120 2230 18 0.417 22.5199399157 3.0599498315 8.2454293785 # SOLV-2230-TIP3-H1-HT + 7121 2230 18 0.417 21.8163776418 4.3955540667 8.4245044081 # SOLV-2230-TIP3-H2-HT + 7122 2231 60 -0.834 18.8425575434 0.5854725051 13.0955660957 # SOLV-2231-TIP3-OH2-OT + 7123 2231 18 0.417 18.0376851793 0.0360877670 12.9702486185 # SOLV-2231-TIP3-H1-HT + 7124 2231 18 0.417 19.3107705330 0.4259856236 12.2470177411 # SOLV-2231-TIP3-H2-HT + 7125 2232 60 -0.834 21.5880543845 -4.4578713133 9.0506889755 # SOLV-2232-TIP3-OH2-OT + 7126 2232 18 0.417 21.1872573004 -3.5643096280 8.9860679361 # SOLV-2232-TIP3-H1-HT + 7127 2232 18 0.417 20.9001060012 -5.0051077920 8.6192882153 # SOLV-2232-TIP3-H2-HT + 7128 2233 60 -0.834 22.4555799439 0.1712633557 12.7354723439 # SOLV-2233-TIP3-OH2-OT + 7129 2233 18 0.417 22.1150410995 -0.3982671970 13.4512658665 # SOLV-2233-TIP3-H1-HT + 7130 2233 18 0.417 21.7414780385 0.0322903879 12.0715459830 # SOLV-2233-TIP3-H2-HT + 7131 2234 60 -0.834 16.8258519810 -1.3272183419 12.8263517415 # SOLV-2234-TIP3-OH2-OT + 7132 2234 18 0.417 16.7894504079 -2.1241184204 12.2573314255 # SOLV-2234-TIP3-H1-HT + 7133 2234 18 0.417 16.9000204343 -1.7563629205 13.7079485230 # SOLV-2234-TIP3-H2-HT + 7134 2235 60 -0.834 21.5246988321 -5.0498542633 11.7528570431 # SOLV-2235-TIP3-OH2-OT + 7135 2235 18 0.417 21.9818634649 -5.8964117605 11.7003317078 # SOLV-2235-TIP3-H1-HT + 7136 2235 18 0.417 21.5298484593 -4.7855650063 10.8076070799 # SOLV-2235-TIP3-H2-HT + 7137 2236 60 -0.834 22.0189531510 -3.5212108510 13.9801028678 # SOLV-2236-TIP3-OH2-OT + 7138 2236 18 0.417 21.8996318362 -4.0322263817 13.1475780822 # SOLV-2236-TIP3-H1-HT + 7139 2236 18 0.417 21.3784121833 -2.7919158447 13.8505073920 # SOLV-2236-TIP3-H2-HT + 7140 2237 60 -0.834 21.9269198736 13.3119332465 -2.7845435301 # SOLV-2237-TIP3-OH2-OT + 7141 2237 18 0.417 22.6413115781 13.5669456043 -3.3893104889 # SOLV-2237-TIP3-H1-HT + 7142 2237 18 0.417 21.1937288469 13.7547771188 -3.2337817775 # SOLV-2237-TIP3-H2-HT + 7143 2238 60 -0.834 15.1368955416 8.1281553749 -3.6629553306 # SOLV-2238-TIP3-OH2-OT + 7144 2238 18 0.417 16.1042948662 8.1328302106 -3.5035961540 # SOLV-2238-TIP3-H1-HT + 7145 2238 18 0.417 15.0579147796 7.4119910484 -4.3267295087 # SOLV-2238-TIP3-H2-HT + 7146 2239 60 -0.834 14.0891732897 13.3160754344 1.6255928513 # SOLV-2239-TIP3-OH2-OT + 7147 2239 18 0.417 13.4857939192 12.9709618318 0.9275628200 # SOLV-2239-TIP3-H1-HT + 7148 2239 18 0.417 14.2841017941 12.4883611123 2.1082295768 # SOLV-2239-TIP3-H2-HT + 7149 2240 60 -0.834 14.6434243947 11.0783799446 3.2015981149 # SOLV-2240-TIP3-OH2-OT + 7150 2240 18 0.417 14.1520734582 10.4131516371 3.7121954966 # SOLV-2240-TIP3-H1-HT + 7151 2240 18 0.417 15.1078039015 11.5430414850 3.9207781834 # SOLV-2240-TIP3-H2-HT + 7152 2241 60 -0.834 14.5078969538 4.3900667125 5.8821800118 # SOLV-2241-TIP3-OH2-OT + 7153 2241 18 0.417 14.6340969559 4.2793628472 4.9142454676 # SOLV-2241-TIP3-H1-HT + 7154 2241 18 0.417 15.4233554346 4.2124463128 6.2004645719 # SOLV-2241-TIP3-H2-HT + 7155 2242 60 -0.834 14.4201764231 -0.2348303245 12.0503817270 # SOLV-2242-TIP3-OH2-OT + 7156 2242 18 0.417 15.3142735835 -0.5363929533 12.3115673673 # SOLV-2242-TIP3-H1-HT + 7157 2242 18 0.417 13.9371365373 -1.0871434508 12.0576777028 # SOLV-2242-TIP3-H2-HT + 7158 2243 60 -0.834 15.4730194438 -1.8261568373 4.8095503826 # SOLV-2243-TIP3-OH2-OT + 7159 2243 18 0.417 15.9438356858 -2.6854307534 4.8190012960 # SOLV-2243-TIP3-H1-HT + 7160 2243 18 0.417 16.1769766415 -1.2220282808 5.1012396978 # SOLV-2243-TIP3-H2-HT + 7161 2244 60 -0.834 13.6925837077 1.0515143042 5.6440601394 # SOLV-2244-TIP3-OH2-OT + 7162 2244 18 0.417 14.3870875224 1.0426381424 4.9573592657 # SOLV-2244-TIP3-H1-HT + 7163 2244 18 0.417 13.9419662856 1.8306316790 6.1519765207 # SOLV-2244-TIP3-H2-HT + 7164 2245 60 -0.834 14.1941247730 -2.2690311584 -0.4710998660 # SOLV-2245-TIP3-OH2-OT + 7165 2245 18 0.417 13.3088804925 -2.3892009898 -0.0670061471 # SOLV-2245-TIP3-H1-HT + 7166 2245 18 0.417 13.9247841748 -2.2164199994 -1.4112410381 # SOLV-2245-TIP3-H2-HT + 7167 2246 60 -0.834 14.2766745160 -3.9024021213 8.2379942913 # SOLV-2246-TIP3-OH2-OT + 7168 2246 18 0.417 13.5196138022 -4.0577615667 8.8241763938 # SOLV-2246-TIP3-H1-HT + 7169 2246 18 0.417 13.8641577640 -3.3354630756 7.5549326852 # SOLV-2246-TIP3-H2-HT + 7170 2247 60 -0.834 16.3539476496 9.1475007331 12.3341841206 # SOLV-2247-TIP3-OH2-OT + 7171 2247 18 0.417 15.5303873358 9.4467819422 11.8992370328 # SOLV-2247-TIP3-H1-HT + 7172 2247 18 0.417 16.0806660877 9.1988352407 13.2621446304 # SOLV-2247-TIP3-H2-HT + 7173 2248 60 -0.834 19.4311593897 10.5587073310 8.7202491295 # SOLV-2248-TIP3-OH2-OT + 7174 2248 18 0.417 19.2234133035 11.4385273451 8.3347721352 # SOLV-2248-TIP3-H1-HT + 7175 2248 18 0.417 20.3954355097 10.5404052152 8.5229208962 # SOLV-2248-TIP3-H2-HT + 7176 2249 60 -0.834 16.4978129185 13.3298920139 8.7035431612 # SOLV-2249-TIP3-OH2-OT + 7177 2249 18 0.417 15.7063969501 13.8017173037 8.3570492565 # SOLV-2249-TIP3-H1-HT + 7178 2249 18 0.417 16.7198945774 13.9039265372 9.4443949307 # SOLV-2249-TIP3-H2-HT + 7179 2250 60 -0.834 19.2050809731 13.1253036908 7.6564541090 # SOLV-2250-TIP3-OH2-OT + 7180 2250 18 0.417 18.2842738382 13.4123758099 7.8022360644 # SOLV-2250-TIP3-H1-HT + 7181 2250 18 0.417 19.4274034948 13.5513220697 6.8074112235 # SOLV-2250-TIP3-H2-HT + 7182 2251 60 -0.834 23.4768309720 12.5249061849 6.8486031263 # SOLV-2251-TIP3-OH2-OT + 7183 2251 18 0.417 22.8427277088 12.9216537960 6.2100663889 # SOLV-2251-TIP3-H1-HT + 7184 2251 18 0.417 23.8775919279 13.3420459504 7.2008059773 # SOLV-2251-TIP3-H2-HT + 7185 2252 60 -0.834 16.0778984493 12.0913443959 5.4513227955 # SOLV-2252-TIP3-OH2-OT + 7186 2252 18 0.417 16.0459770445 11.5290909509 6.2549239869 # SOLV-2252-TIP3-H1-HT + 7187 2252 18 0.417 16.9022910485 11.7400544208 5.0481479080 # SOLV-2252-TIP3-H2-HT + 7188 2253 60 -0.834 18.0899925732 10.7101703150 4.2899530550 # SOLV-2253-TIP3-OH2-OT + 7189 2253 18 0.417 17.9462982201 9.8018294380 4.6465613557 # SOLV-2253-TIP3-H1-HT + 7190 2253 18 0.417 19.0582087913 10.7943601647 4.4022676686 # SOLV-2253-TIP3-H2-HT + 7191 2254 60 -0.834 20.9230295315 10.7713298653 4.5649489144 # SOLV-2254-TIP3-OH2-OT + 7192 2254 18 0.417 21.0123505004 10.1731531844 5.3180696261 # SOLV-2254-TIP3-H1-HT + 7193 2254 18 0.417 21.0416027765 11.6606505090 4.9721324040 # SOLV-2254-TIP3-H2-HT + 7194 2255 60 -0.834 16.5556955909 -4.5258934302 1.8936224768 # SOLV-2255-TIP3-OH2-OT + 7195 2255 18 0.417 15.6315988429 -4.7367747287 1.6259398502 # SOLV-2255-TIP3-H1-HT + 7196 2255 18 0.417 16.9658561126 -5.4134936071 1.7834892207 # SOLV-2255-TIP3-H2-HT + 7197 2256 60 -0.834 15.5523433602 -4.5812130305 -2.0094291800 # SOLV-2256-TIP3-OH2-OT + 7198 2256 18 0.417 15.9668209252 -4.0402833507 -2.6967575688 # SOLV-2256-TIP3-H1-HT + 7199 2256 18 0.417 15.1338121338 -3.9161874002 -1.4421139887 # SOLV-2256-TIP3-H2-HT + 7200 2257 60 -0.834 21.2206635972 -4.7430485404 1.9520635207 # SOLV-2257-TIP3-OH2-OT + 7201 2257 18 0.417 22.1066781592 -4.9629071339 1.6289828123 # SOLV-2257-TIP3-H1-HT + 7202 2257 18 0.417 21.3652101220 -4.6790591096 2.9162008799 # SOLV-2257-TIP3-H2-HT + 7203 2258 60 -0.834 15.4234159494 11.6414207724 -1.1795457736 # SOLV-2258-TIP3-OH2-OT + 7204 2258 18 0.417 14.6776966836 11.6236387291 -1.8168855081 # SOLV-2258-TIP3-H1-HT + 7205 2258 18 0.417 15.9059480675 12.4068458063 -1.5049184882 # SOLV-2258-TIP3-H2-HT + 7206 2259 60 -0.834 17.4578344640 -2.7271713140 -3.7816756406 # SOLV-2259-TIP3-OH2-OT + 7207 2259 18 0.417 17.9389982139 -3.3979717788 -4.3120414796 # SOLV-2259-TIP3-H1-HT + 7208 2259 18 0.417 18.1387880794 -2.4775927590 -3.1227962727 # SOLV-2259-TIP3-H2-HT + 7209 2260 60 -0.834 22.0810813699 -2.5249615102 -1.0375667832 # SOLV-2260-TIP3-OH2-OT + 7210 2260 18 0.417 21.9000508647 -3.2824984244 -0.4519849506 # SOLV-2260-TIP3-H1-HT + 7211 2260 18 0.417 22.2086091053 -1.7898976432 -0.4072142275 # SOLV-2260-TIP3-H2-HT + 7212 2261 60 -0.834 16.5165820708 -3.8065399726 11.5478507096 # SOLV-2261-TIP3-OH2-OT + 7213 2261 18 0.417 15.9772676357 -4.5817837365 11.8111777306 # SOLV-2261-TIP3-H1-HT + 7214 2261 18 0.417 17.3633054337 -4.0395410065 11.9829426397 # SOLV-2261-TIP3-H2-HT + 7215 2262 60 -0.834 18.6261735797 -4.5515376537 13.1684906945 # SOLV-2262-TIP3-OH2-OT + 7216 2262 18 0.417 19.4887513659 -4.8753655342 12.8570560130 # SOLV-2262-TIP3-H1-HT + 7217 2262 18 0.417 18.2476400920 -5.3601214323 13.5727110819 # SOLV-2262-TIP3-H2-HT + 7218 2263 60 -0.834 -12.2196358180 23.7632780557 1.6093070328 # SOLV-2263-TIP3-OH2-OT + 7219 2263 18 0.417 -12.7744252712 24.5695256563 1.6251993047 # SOLV-2263-TIP3-H1-HT + 7220 2263 18 0.417 -12.6981863597 23.2752945736 0.9055312798 # SOLV-2263-TIP3-H2-HT + 7221 2264 60 -0.834 -12.6001158069 22.8079046801 5.3425894111 # SOLV-2264-TIP3-OH2-OT + 7222 2264 18 0.417 -12.8034794654 22.5603051648 6.2704534290 # SOLV-2264-TIP3-H1-HT + 7223 2264 18 0.417 -13.1799337278 22.1778018817 4.8829191431 # SOLV-2264-TIP3-H2-HT + 7224 2265 60 -0.834 -20.8778056097 22.4972004839 6.7938882646 # SOLV-2265-TIP3-OH2-OT + 7225 2265 18 0.417 -20.9006922911 21.6298583491 7.2356624616 # SOLV-2265-TIP3-H1-HT + 7226 2265 18 0.417 -20.0526840264 22.8565684192 7.1422682863 # SOLV-2265-TIP3-H2-HT + 7227 2266 60 -0.834 -23.0105705958 20.7515597274 0.9044322296 # SOLV-2266-TIP3-OH2-OT + 7228 2266 18 0.417 -23.4881690693 21.4735236912 1.3301713644 # SOLV-2266-TIP3-H1-HT + 7229 2266 18 0.417 -23.7301880085 20.1823999383 0.5887920538 # SOLV-2266-TIP3-H2-HT + 7230 2267 60 -0.834 -22.1265410647 22.5547735093 3.3948332002 # SOLV-2267-TIP3-OH2-OT + 7231 2267 18 0.417 -22.1607899290 21.6200612354 3.6842818085 # SOLV-2267-TIP3-H1-HT + 7232 2267 18 0.417 -21.3651004941 22.5172328965 2.8015392191 # SOLV-2267-TIP3-H2-HT + 7233 2268 60 -0.834 -5.9099743824 16.8237544944 6.6995976130 # SOLV-2268-TIP3-OH2-OT + 7234 2268 18 0.417 -5.6510500130 17.5372338084 7.3140106903 # SOLV-2268-TIP3-H1-HT + 7235 2268 18 0.417 -5.3323882927 17.0098553163 5.9339842305 # SOLV-2268-TIP3-H2-HT + 7236 2269 60 -0.834 -11.5539690267 19.7078427485 5.9873357182 # SOLV-2269-TIP3-OH2-OT + 7237 2269 18 0.417 -11.2786394440 18.7780697738 6.0943684188 # SOLV-2269-TIP3-H1-HT + 7238 2269 18 0.417 -11.7127399298 19.7381123859 5.0247823259 # SOLV-2269-TIP3-H2-HT + 7239 2270 60 -0.834 -18.0475931658 17.8318802375 3.3166157263 # SOLV-2270-TIP3-OH2-OT + 7240 2270 18 0.417 -18.0013431795 18.6888351477 2.8420042280 # SOLV-2270-TIP3-H1-HT + 7241 2270 18 0.417 -18.5605414254 17.3085168290 2.6628298805 # SOLV-2270-TIP3-H2-HT + 7242 2271 60 -0.834 -10.3585252688 18.0885828536 1.6138735107 # SOLV-2271-TIP3-OH2-OT + 7243 2271 18 0.417 -9.8188851406 17.7640239039 2.3725546472 # SOLV-2271-TIP3-H1-HT + 7244 2271 18 0.417 -9.6556316045 18.4950388864 1.0659336459 # SOLV-2271-TIP3-H2-HT + 7245 2272 60 -0.834 -21.8818432636 19.9222446083 4.0177279510 # SOLV-2272-TIP3-OH2-OT + 7246 2272 18 0.417 -21.1183597512 19.4873140529 4.4498967622 # SOLV-2272-TIP3-H1-HT + 7247 2272 18 0.417 -21.7071116327 19.6702646863 3.0878395741 # SOLV-2272-TIP3-H2-HT + 7248 2273 60 -0.834 -16.7757147382 21.7450800953 3.6868247233 # SOLV-2273-TIP3-OH2-OT + 7249 2273 18 0.417 -15.9523749654 21.2629620108 3.9198761548 # SOLV-2273-TIP3-H1-HT + 7250 2273 18 0.417 -17.1818584965 21.1186399236 3.0448253986 # SOLV-2273-TIP3-H2-HT + 7251 2274 60 -0.834 -5.4214670894 18.4477473794 8.9832893694 # SOLV-2274-TIP3-OH2-OT + 7252 2274 18 0.417 -6.1034288498 19.1079917038 8.7336952052 # SOLV-2274-TIP3-H1-HT + 7253 2274 18 0.417 -5.3225094714 18.6218453325 9.9295796191 # SOLV-2274-TIP3-H2-HT + 7254 2275 60 -0.834 -19.4225986889 16.7751600696 7.4207853845 # SOLV-2275-TIP3-OH2-OT + 7255 2275 18 0.417 -19.6886637191 17.4122927825 6.7312036441 # SOLV-2275-TIP3-H1-HT + 7256 2275 18 0.417 -20.1510587294 16.8868432468 8.0742735962 # SOLV-2275-TIP3-H2-HT + 7257 2276 60 -0.834 -9.0726125281 17.5016109129 3.9357660887 # SOLV-2276-TIP3-OH2-OT + 7258 2276 18 0.417 -9.5511737383 17.0221186518 4.6215089894 # SOLV-2276-TIP3-H1-HT + 7259 2276 18 0.417 -8.5105886163 18.1027665658 4.4713754791 # SOLV-2276-TIP3-H2-HT + 7260 2277 60 -0.834 -19.7733275316 18.5849671763 5.3186071187 # SOLV-2277-TIP3-OH2-OT + 7261 2277 18 0.417 -19.1846094495 19.1793132592 5.8335388752 # SOLV-2277-TIP3-H1-HT + 7262 2277 18 0.417 -19.1313537666 18.2398495219 4.6562113443 # SOLV-2277-TIP3-H2-HT + 7263 2278 60 -0.834 -8.4503728250 15.9354408935 7.5842322643 # SOLV-2278-TIP3-OH2-OT + 7264 2278 18 0.417 -9.1484007828 16.4337761037 7.1310006859 # SOLV-2278-TIP3-H1-HT + 7265 2278 18 0.417 -7.6443949093 16.2273358681 7.1035206784 # SOLV-2278-TIP3-H2-HT + 7266 2279 60 -0.834 -15.7777446886 13.8429518416 4.9326281185 # SOLV-2279-TIP3-OH2-OT + 7267 2279 18 0.417 -16.1385149738 12.9378719333 4.8556275560 # SOLV-2279-TIP3-H1-HT + 7268 2279 18 0.417 -16.5724454408 14.3184986376 5.2618911328 # SOLV-2279-TIP3-H2-HT + 7269 2280 60 -0.834 -13.3989100587 22.7110044206 -0.6322560122 # SOLV-2280-TIP3-OH2-OT + 7270 2280 18 0.417 -14.1275469090 23.0967218610 -1.1343549973 # SOLV-2280-TIP3-H1-HT + 7271 2280 18 0.417 -12.6860989556 22.6815610674 -1.3054364584 # SOLV-2280-TIP3-H2-HT + 7272 2281 60 -0.834 -13.1748778190 21.4950535065 -3.8830088554 # SOLV-2281-TIP3-OH2-OT + 7273 2281 18 0.417 -12.5140163812 21.7635262346 -3.2151279566 # SOLV-2281-TIP3-H1-HT + 7274 2281 18 0.417 -12.6329689612 20.8639969752 -4.3980988077 # SOLV-2281-TIP3-H2-HT + 7275 2282 60 -0.834 -6.6611118952 22.8481532906 7.6458123780 # SOLV-2282-TIP3-OH2-OT + 7276 2282 18 0.417 -7.3457448341 23.0524980104 6.9783306627 # SOLV-2282-TIP3-H1-HT + 7277 2282 18 0.417 -5.8526664967 22.8646397987 7.0799632964 # SOLV-2282-TIP3-H2-HT + 7278 2283 60 -0.834 -9.9911545034 22.7950751916 0.2486767149 # SOLV-2283-TIP3-OH2-OT + 7279 2283 18 0.417 -10.6376960297 22.9696634505 0.9620541383 # SOLV-2283-TIP3-H1-HT + 7280 2283 18 0.417 -9.2600937033 22.3594793370 0.7423029231 # SOLV-2283-TIP3-H2-HT + 7281 2284 60 -0.834 -10.0173089932 21.1153974838 9.5795275213 # SOLV-2284-TIP3-OH2-OT + 7282 2284 18 0.417 -10.1219510328 21.8160658557 10.2587399693 # SOLV-2284-TIP3-H1-HT + 7283 2284 18 0.417 -10.4027710098 21.5545991190 8.7987140166 # SOLV-2284-TIP3-H2-HT + 7284 2285 60 -0.834 -19.1056795995 23.0516608943 2.4082617366 # SOLV-2285-TIP3-OH2-OT + 7285 2285 18 0.417 -18.9475135058 22.8827982116 1.4531928410 # SOLV-2285-TIP3-H1-HT + 7286 2285 18 0.417 -18.2425667978 22.8095031420 2.7822949136 # SOLV-2285-TIP3-H2-HT + 7287 2286 60 -0.834 -17.8134852536 22.4452826214 6.1054751651 # SOLV-2286-TIP3-OH2-OT + 7288 2286 18 0.417 -17.4856743237 22.2239912016 5.2049746100 # SOLV-2286-TIP3-H1-HT + 7289 2286 18 0.417 -17.9468014391 23.4135551209 6.0290771272 # SOLV-2286-TIP3-H2-HT + 7290 2287 60 -0.834 -11.1908009621 22.3770005172 -2.2029315431 # SOLV-2287-TIP3-OH2-OT + 7291 2287 18 0.417 -10.6281068450 22.6021550798 -1.4308140473 # SOLV-2287-TIP3-H1-HT + 7292 2287 18 0.417 -10.6490169309 22.7321140320 -2.9503376351 # SOLV-2287-TIP3-H2-HT + 7293 2288 60 -0.834 -19.8496913977 23.0765972972 9.7329203276 # SOLV-2288-TIP3-OH2-OT + 7294 2288 18 0.417 -19.9572798316 23.9860307278 10.0444811364 # SOLV-2288-TIP3-H1-HT + 7295 2288 18 0.417 -20.7929623381 22.8112972923 9.6460761616 # SOLV-2288-TIP3-H2-HT + 7296 2289 60 -0.834 -7.3048322254 14.0142658368 -2.1965826034 # SOLV-2289-TIP3-OH2-OT + 7297 2289 18 0.417 -8.1781935389 14.3072169262 -1.8638960247 # SOLV-2289-TIP3-H1-HT + 7298 2289 18 0.417 -6.8899494193 14.8545491128 -2.4463760520 # SOLV-2289-TIP3-H2-HT + 7299 2290 60 -0.834 -19.3398544484 22.7875513694 -0.3209440551 # SOLV-2290-TIP3-OH2-OT + 7300 2290 18 0.417 -19.4528942292 23.4691361524 -0.9984015528 # SOLV-2290-TIP3-H1-HT + 7301 2290 18 0.417 -19.8697313268 22.0606389685 -0.6699034919 # SOLV-2290-TIP3-H2-HT + 7302 2291 60 -0.834 -8.1262722074 20.0261429878 11.6554682286 # SOLV-2291-TIP3-OH2-OT + 7303 2291 18 0.417 -8.7946666450 20.3213385910 11.0169481248 # SOLV-2291-TIP3-H1-HT + 7304 2291 18 0.417 -8.0695586286 19.0723939376 11.4439491367 # SOLV-2291-TIP3-H2-HT + 7305 2292 60 -0.834 -18.2421668905 14.8572837286 5.8334087694 # SOLV-2292-TIP3-OH2-OT + 7306 2292 18 0.417 -19.0337329061 14.7900311426 5.2550423449 # SOLV-2292-TIP3-H1-HT + 7307 2292 18 0.417 -18.5380124845 15.5921884147 6.4112725068 # SOLV-2292-TIP3-H2-HT + 7308 2293 60 -0.834 -13.5145058972 14.5580413407 9.1574577047 # SOLV-2293-TIP3-OH2-OT + 7309 2293 18 0.417 -13.0551667220 14.0658721784 9.8693502900 # SOLV-2293-TIP3-H1-HT + 7310 2293 18 0.417 -14.4588194302 14.4327004347 9.3813561385 # SOLV-2293-TIP3-H2-HT + 7311 2294 60 -0.834 -10.5058477839 18.3914253054 9.8733601149 # SOLV-2294-TIP3-OH2-OT + 7312 2294 18 0.417 -11.1733033644 18.3403537438 10.5939054696 # SOLV-2294-TIP3-H1-HT + 7313 2294 18 0.417 -10.4909812400 19.3489621724 9.6712781850 # SOLV-2294-TIP3-H2-HT + 7314 2295 60 -0.834 -9.5995556661 23.2146177426 -4.2481047334 # SOLV-2295-TIP3-OH2-OT + 7315 2295 18 0.417 -9.1777682575 23.0506772047 -5.0993859176 # SOLV-2295-TIP3-H1-HT + 7316 2295 18 0.417 -8.8499252653 23.6066605197 -3.7507340505 # SOLV-2295-TIP3-H2-HT + 7317 2296 60 -0.834 -14.0072844466 17.0296226363 -3.5118054754 # SOLV-2296-TIP3-OH2-OT + 7318 2296 18 0.417 -14.6013219149 16.9459036977 -2.7411001367 # SOLV-2296-TIP3-H1-HT + 7319 2296 18 0.417 -14.4175326078 16.3692378248 -4.1058574445 # SOLV-2296-TIP3-H2-HT + 7320 2297 60 -0.834 -18.1407690204 19.9498240897 7.0839480034 # SOLV-2297-TIP3-OH2-OT + 7321 2297 18 0.417 -18.8703123099 20.0563262521 7.7354569607 # SOLV-2297-TIP3-H1-HT + 7322 2297 18 0.417 -18.0192679017 20.8800323571 6.7833146576 # SOLV-2297-TIP3-H2-HT + 7323 2298 60 -0.834 -18.0657557643 20.1200446348 1.8544669071 # SOLV-2298-TIP3-OH2-OT + 7324 2298 18 0.417 -19.0440791648 20.0590463485 1.7573434152 # SOLV-2298-TIP3-H1-HT + 7325 2298 18 0.417 -17.8099609179 19.8430210782 0.9456398856 # SOLV-2298-TIP3-H2-HT + 7326 2299 60 -0.834 -12.6615358505 20.3784423375 0.6735903808 # SOLV-2299-TIP3-OH2-OT + 7327 2299 18 0.417 -12.9486012336 21.1905986807 0.2074793104 # SOLV-2299-TIP3-H1-HT + 7328 2299 18 0.417 -11.9337451634 20.0700090852 0.0911310437 # SOLV-2299-TIP3-H2-HT + 7329 2300 60 -0.834 -13.5509952315 20.6238419365 11.8793028309 # SOLV-2300-TIP3-OH2-OT + 7330 2300 18 0.417 -14.0767473337 19.8806659348 12.2405554518 # SOLV-2300-TIP3-H1-HT + 7331 2300 18 0.417 -12.6973314264 20.4761955060 12.3282718327 # SOLV-2300-TIP3-H2-HT + 7332 2301 60 -0.834 -11.9230172188 19.7654537076 3.2518769410 # SOLV-2301-TIP3-OH2-OT + 7333 2301 18 0.417 -12.2955595290 20.1928292853 2.4497863964 # SOLV-2301-TIP3-H1-HT + 7334 2301 18 0.417 -11.4090144052 19.0670121309 2.7931626159 # SOLV-2301-TIP3-H2-HT + 7335 2302 60 -0.834 -20.4465819577 20.2091293807 8.5372169763 # SOLV-2302-TIP3-OH2-OT + 7336 2302 18 0.417 -20.8675197334 20.7268705282 9.2375513313 # SOLV-2302-TIP3-H1-HT + 7337 2302 18 0.417 -21.0978606861 19.5041451483 8.4062990953 # SOLV-2302-TIP3-H2-HT + 7338 2303 60 -0.834 -17.1670628169 17.5749980204 -4.6627567817 # SOLV-2303-TIP3-OH2-OT + 7339 2303 18 0.417 -17.5797449664 17.4040479863 -3.7937473798 # SOLV-2303-TIP3-H1-HT + 7340 2303 18 0.417 -17.7648136087 18.2635843808 -5.0140118334 # SOLV-2303-TIP3-H2-HT + 7341 2304 60 -0.834 -23.0906803444 17.6255743207 2.1413669428 # SOLV-2304-TIP3-OH2-OT + 7342 2304 18 0.417 -22.8066920087 17.4794160039 3.0715272769 # SOLV-2304-TIP3-H1-HT + 7343 2304 18 0.417 -22.9428033385 16.7512893099 1.7598050649 # SOLV-2304-TIP3-H2-HT + 7344 2305 60 -0.834 -22.4063612913 18.0521507411 -1.4855615056 # SOLV-2305-TIP3-OH2-OT + 7345 2305 18 0.417 -21.8538237101 18.6714410551 -2.0027397626 # SOLV-2305-TIP3-H1-HT + 7346 2305 18 0.417 -23.0770815209 17.8530632748 -2.1628887716 # SOLV-2305-TIP3-H2-HT + 7347 2306 60 -0.834 -12.8728855976 21.4485437806 7.7008208005 # SOLV-2306-TIP3-OH2-OT + 7348 2306 18 0.417 -12.3231157310 20.8937720086 7.0990745971 # SOLV-2306-TIP3-H1-HT + 7349 2306 18 0.417 -13.1858977688 20.7578612023 8.3165433369 # SOLV-2306-TIP3-H2-HT + 7350 2307 60 -0.834 -15.2561385058 17.4133570355 2.7511576749 # SOLV-2307-TIP3-OH2-OT + 7351 2307 18 0.417 -16.1572783377 17.5016053039 3.1242449248 # SOLV-2307-TIP3-H1-HT + 7352 2307 18 0.417 -14.7501249224 17.0713054683 3.5132039364 # SOLV-2307-TIP3-H2-HT + 7353 2308 60 -0.834 -20.6558063467 19.4162644853 1.5055237409 # SOLV-2308-TIP3-OH2-OT + 7354 2308 18 0.417 -21.4523989832 19.7505944175 1.0403191090 # SOLV-2308-TIP3-H1-HT + 7355 2308 18 0.417 -20.6044613636 18.4945604123 1.1962364663 # SOLV-2308-TIP3-H2-HT + 7356 2309 60 -0.834 -17.5208660102 19.2295319578 -0.6587047156 # SOLV-2309-TIP3-OH2-OT + 7357 2309 18 0.417 -16.5465971031 19.2435006766 -0.6195585144 # SOLV-2309-TIP3-H1-HT + 7358 2309 18 0.417 -17.7168371405 19.6912288482 -1.5076921377 # SOLV-2309-TIP3-H2-HT + 7359 2310 60 -0.834 -11.2100401040 16.9368208283 6.0983712148 # SOLV-2310-TIP3-OH2-OT + 7360 2310 18 0.417 -11.7361362389 16.9603664445 6.9277240499 # SOLV-2310-TIP3-H1-HT + 7361 2310 18 0.417 -11.8777398500 16.5944733367 5.4786291026 # SOLV-2310-TIP3-H2-HT + 7362 2311 60 -0.834 -18.1025046381 20.2229053226 -3.1131781361 # SOLV-2311-TIP3-OH2-OT + 7363 2311 18 0.417 -18.6255251070 19.9936239628 -3.9037701989 # SOLV-2311-TIP3-H1-HT + 7364 2311 18 0.417 -17.3351669651 20.6776350366 -3.5170296250 # SOLV-2311-TIP3-H2-HT + 7365 2312 60 -0.834 -14.4475322564 20.5103050115 4.6597000111 # SOLV-2312-TIP3-OH2-OT + 7366 2312 18 0.417 -13.7243181586 20.0150269033 4.2396746937 # SOLV-2312-TIP3-H1-HT + 7367 2312 18 0.417 -14.7204377350 19.9074522221 5.3782743480 # SOLV-2312-TIP3-H2-HT + 7368 2313 60 -0.834 -19.5352553335 16.6254737007 1.3031718792 # SOLV-2313-TIP3-OH2-OT + 7369 2313 18 0.417 -20.0342907132 15.8277703120 1.5815687279 # SOLV-2313-TIP3-H1-HT + 7370 2313 18 0.417 -19.1518380876 16.3272433130 0.4692901463 # SOLV-2313-TIP3-H2-HT + 7371 2314 60 -0.834 -15.5903529633 18.9787850628 7.0196717195 # SOLV-2314-TIP3-OH2-OT + 7372 2314 18 0.417 -16.4719054176 19.4044033382 7.0826631072 # SOLV-2314-TIP3-H1-HT + 7373 2314 18 0.417 -15.1343937597 19.3011879636 7.8216585419 # SOLV-2314-TIP3-H2-HT + 7374 2315 60 -0.834 -11.4524676450 17.4542468412 -2.7316925842 # SOLV-2315-TIP3-OH2-OT + 7375 2315 18 0.417 -12.3934341228 17.4533315643 -3.0303045992 # SOLV-2315-TIP3-H1-HT + 7376 2315 18 0.417 -11.3222358089 18.3611364249 -2.3974313265 # SOLV-2315-TIP3-H2-HT + 7377 2316 60 -0.834 -10.6930586755 19.6919119835 -1.1903995409 # SOLV-2316-TIP3-OH2-OT + 7378 2316 18 0.417 -9.7899334430 19.4886254785 -0.8714456183 # SOLV-2316-TIP3-H1-HT + 7379 2316 18 0.417 -10.5502573058 20.5107736564 -1.6929048014 # SOLV-2316-TIP3-H2-HT + 7380 2317 60 -0.834 -22.4656038547 22.2363800535 9.8145117837 # SOLV-2317-TIP3-OH2-OT + 7381 2317 18 0.417 -22.5748557496 22.1470449197 10.7867484172 # SOLV-2317-TIP3-H1-HT + 7382 2317 18 0.417 -23.3800699075 22.3957024156 9.5270855659 # SOLV-2317-TIP3-H2-HT + 7383 2318 60 -0.834 -15.9234870895 22.1380647120 12.1898214502 # SOLV-2318-TIP3-OH2-OT + 7384 2318 18 0.417 -16.5704470409 21.8886441648 11.5001957225 # SOLV-2318-TIP3-H1-HT + 7385 2318 18 0.417 -15.1018735616 21.7464402750 11.8358625117 # SOLV-2318-TIP3-H2-HT + 7386 2319 60 -0.834 -6.1168805947 19.8345342253 -1.2958393803 # SOLV-2319-TIP3-OH2-OT + 7387 2319 18 0.417 -5.9094575955 19.0702291215 -1.8882926612 # SOLV-2319-TIP3-H1-HT + 7388 2319 18 0.417 -6.0971182413 20.5640001340 -1.9446438563 # SOLV-2319-TIP3-H2-HT + 7389 2320 60 -0.834 -9.9371690931 22.7407038460 6.5570000330 # SOLV-2320-TIP3-OH2-OT + 7390 2320 18 0.417 -10.8151046620 22.8409795076 6.1538438154 # SOLV-2320-TIP3-H1-HT + 7391 2320 18 0.417 -9.3664193132 22.8535777014 5.7824874586 # SOLV-2320-TIP3-H2-HT + 7392 2321 60 -0.834 -22.0429058808 22.4809686986 -3.7003350879 # SOLV-2321-TIP3-OH2-OT + 7393 2321 18 0.417 -21.3714658841 23.0322499378 -3.2609070894 # SOLV-2321-TIP3-H1-HT + 7394 2321 18 0.417 -22.8150615067 22.9614238581 -3.3688525507 # SOLV-2321-TIP3-H2-HT + 7395 2322 60 -0.834 -21.3225708418 17.1407715174 9.4236634323 # SOLV-2322-TIP3-OH2-OT + 7396 2322 18 0.417 -21.9909315817 17.6413018156 9.9333111891 # SOLV-2322-TIP3-H1-HT + 7397 2322 18 0.417 -21.2606835983 16.3291587586 9.9553408426 # SOLV-2322-TIP3-H2-HT + 7398 2323 60 -0.834 -12.5513950261 17.0767069330 8.5066417674 # SOLV-2323-TIP3-OH2-OT + 7399 2323 18 0.417 -11.7695416635 17.2391587537 9.0667289218 # SOLV-2323-TIP3-H1-HT + 7400 2323 18 0.417 -12.8530332921 16.1867237729 8.7892791795 # SOLV-2323-TIP3-H2-HT + 7401 2324 60 -0.834 -11.7377911779 16.3902494318 -0.1702738125 # SOLV-2324-TIP3-OH2-OT + 7402 2324 18 0.417 -11.6341718430 16.7974702868 -1.0579183337 # SOLV-2324-TIP3-H1-HT + 7403 2324 18 0.417 -11.2712707331 17.0370291826 0.4027325982 # SOLV-2324-TIP3-H2-HT + 7404 2325 60 -0.834 -14.8863610590 18.7602884180 0.3455459795 # SOLV-2325-TIP3-OH2-OT + 7405 2325 18 0.417 -14.0920497165 19.3189000917 0.4800599149 # SOLV-2325-TIP3-H1-HT + 7406 2325 18 0.417 -15.0340300767 18.4223728588 1.2538045761 # SOLV-2325-TIP3-H2-HT + 7407 2326 60 -0.834 -13.9243286067 19.4570951199 9.2461562680 # SOLV-2326-TIP3-OH2-OT + 7408 2326 18 0.417 -13.7426585936 19.6663026713 10.1807062657 # SOLV-2326-TIP3-H1-HT + 7409 2326 18 0.417 -13.5148971025 18.5751494935 9.1283917836 # SOLV-2326-TIP3-H2-HT + 7410 2327 60 -0.834 -14.1373153082 15.4276623550 0.8803119891 # SOLV-2327-TIP3-OH2-OT + 7411 2327 18 0.417 -14.3440316494 16.1410535459 1.5143092009 # SOLV-2327-TIP3-H1-HT + 7412 2327 18 0.417 -13.2597874615 15.7263832582 0.5440395795 # SOLV-2327-TIP3-H2-HT + 7413 2328 60 -0.834 -18.1332228207 16.9065324836 -2.1365750041 # SOLV-2328-TIP3-OH2-OT + 7414 2328 18 0.417 -18.1946341442 17.7175149758 -1.5962241203 # SOLV-2328-TIP3-H1-HT + 7415 2328 18 0.417 -17.2297191142 16.6130103170 -1.8851761169 # SOLV-2328-TIP3-H2-HT + 7416 2329 60 -0.834 -8.0435675937 17.4810320084 10.4322581389 # SOLV-2329-TIP3-OH2-OT + 7417 2329 18 0.417 -8.9908752978 17.6653030448 10.2407080029 # SOLV-2329-TIP3-H1-HT + 7418 2329 18 0.417 -7.7582884681 17.1680119099 9.5613384320 # SOLV-2329-TIP3-H2-HT + 7419 2330 60 -0.834 -9.3208224233 21.0265954494 4.0126138594 # SOLV-2330-TIP3-OH2-OT + 7420 2330 18 0.417 -10.2428189840 20.7346094855 4.0139775396 # SOLV-2330-TIP3-H1-HT + 7421 2330 18 0.417 -8.9093190992 20.4154248565 4.6567983171 # SOLV-2330-TIP3-H2-HT + 7422 2331 60 -0.834 -21.7472446958 19.7056731761 -3.5949515695 # SOLV-2331-TIP3-OH2-OT + 7423 2331 18 0.417 -21.8674256434 20.6710177088 -3.6611865134 # SOLV-2331-TIP3-H1-HT + 7424 2331 18 0.417 -22.3034804248 19.3593860472 -4.2996266202 # SOLV-2331-TIP3-H2-HT + 7425 2332 60 -0.834 -20.6937883362 14.6410699707 4.6138696504 # SOLV-2332-TIP3-OH2-OT + 7426 2332 18 0.417 -20.8043072694 14.5678848582 3.6428619298 # SOLV-2332-TIP3-H1-HT + 7427 2332 18 0.417 -21.1181222019 13.8086014567 4.9170577257 # SOLV-2332-TIP3-H2-HT + 7428 2333 60 -0.834 -22.0357159367 22.0172337333 12.5017485193 # SOLV-2333-TIP3-OH2-OT + 7429 2333 18 0.417 -21.2592158133 21.4484254088 12.4650027261 # SOLV-2333-TIP3-H1-HT + 7430 2333 18 0.417 -22.0810221930 22.2288704390 13.4549570207 # SOLV-2333-TIP3-H2-HT + 7431 2334 60 -0.834 -17.6474617998 23.2963135480 -2.6288641633 # SOLV-2334-TIP3-OH2-OT + 7432 2334 18 0.417 -17.6211042538 22.9364942071 -1.7353209456 # SOLV-2334-TIP3-H1-HT + 7433 2334 18 0.417 -16.9684621738 22.7609826831 -3.0837223007 # SOLV-2334-TIP3-H2-HT + 7434 2335 60 -0.834 -17.6763075103 21.2757820835 10.1880113129 # SOLV-2335-TIP3-OH2-OT + 7435 2335 18 0.417 -18.4325577393 21.8572214779 9.9606135821 # SOLV-2335-TIP3-H1-HT + 7436 2335 18 0.417 -17.0046601425 21.5497485924 9.5190975598 # SOLV-2335-TIP3-H2-HT + 7437 2336 60 -0.834 -15.9195806023 21.6363198157 -4.0392683722 # SOLV-2336-TIP3-OH2-OT + 7438 2336 18 0.417 -15.9520068776 21.8441117732 -5.0003235218 # SOLV-2336-TIP3-H1-HT + 7439 2336 18 0.417 -14.9485112826 21.5173044376 -3.9307392295 # SOLV-2336-TIP3-H2-HT + 7440 2337 60 -0.834 -12.0999494829 23.9084295214 13.4352893557 # SOLV-2337-TIP3-OH2-OT + 7441 2337 18 0.417 -11.6392970505 23.1771083160 12.9977347200 # SOLV-2337-TIP3-H1-HT + 7442 2337 18 0.417 -12.8839710896 23.4663770692 13.7877702856 # SOLV-2337-TIP3-H2-HT + 7443 2338 60 -0.834 -17.2413085317 18.6708863455 10.9596550861 # SOLV-2338-TIP3-OH2-OT + 7444 2338 18 0.417 -17.1943138509 18.0759648761 10.1816844086 # SOLV-2338-TIP3-H1-HT + 7445 2338 18 0.417 -17.3794149036 19.5465549661 10.5337857516 # SOLV-2338-TIP3-H2-HT + 7446 2339 60 -0.834 -16.9753206839 17.0178473810 8.6738287388 # SOLV-2339-TIP3-OH2-OT + 7447 2339 18 0.417 -16.4388369764 17.4964824146 8.0138186447 # SOLV-2339-TIP3-H1-HT + 7448 2339 18 0.417 -17.8494908500 16.9844597628 8.2273412598 # SOLV-2339-TIP3-H2-HT + 7449 2340 60 -0.834 -15.5892855421 22.1398736974 8.7055687405 # SOLV-2340-TIP3-OH2-OT + 7450 2340 18 0.417 -14.7188612556 21.9620115434 8.3163049314 # SOLV-2340-TIP3-H1-HT + 7451 2340 18 0.417 -15.6818489113 23.1038336464 8.5957465850 # SOLV-2340-TIP3-H2-HT + 7452 2341 60 -0.834 -11.2784158496 20.1523686560 13.5303125430 # SOLV-2341-TIP3-OH2-OT + 7453 2341 18 0.417 -11.0490807773 19.2114921559 13.4772772277 # SOLV-2341-TIP3-H1-HT + 7454 2341 18 0.417 -10.4026279823 20.5675100544 13.5469159456 # SOLV-2341-TIP3-H2-HT + 7455 2342 60 -0.834 -9.9125562821 23.0494347282 11.6343991553 # SOLV-2342-TIP3-OH2-OT + 7456 2342 18 0.417 -10.1632353897 23.9766982677 11.5525461708 # SOLV-2342-TIP3-H1-HT + 7457 2342 18 0.417 -8.9329778545 23.1175064674 11.7236678298 # SOLV-2342-TIP3-H2-HT + 7458 2343 60 -0.834 -19.0104514276 19.3684753377 13.0591252333 # SOLV-2343-TIP3-OH2-OT + 7459 2343 18 0.417 -19.8124215755 18.8297454210 12.8935333519 # SOLV-2343-TIP3-H1-HT + 7460 2343 18 0.417 -18.5518198124 19.3111756889 12.1986426161 # SOLV-2343-TIP3-H2-HT + 7461 2344 60 -0.834 -16.3489516633 14.3244097731 9.2166815302 # SOLV-2344-TIP3-OH2-OT + 7462 2344 18 0.417 -16.5735899258 15.2571573653 9.0102498941 # SOLV-2344-TIP3-H1-HT + 7463 2344 18 0.417 -17.0634445234 13.8456617121 8.7503658258 # SOLV-2344-TIP3-H2-HT + 7464 2345 60 -0.834 -15.0402162559 18.4254880259 12.5665541506 # SOLV-2345-TIP3-OH2-OT + 7465 2345 18 0.417 -15.5812427434 18.1810836415 13.3375930506 # SOLV-2345-TIP3-H1-HT + 7466 2345 18 0.417 -15.7530345098 18.4984503066 11.8928499480 # SOLV-2345-TIP3-H2-HT + 7467 2346 60 -0.834 -12.3863460949 17.8834566127 11.7289945066 # SOLV-2346-TIP3-OH2-OT + 7468 2346 18 0.417 -13.3023344173 17.8571823365 12.0677310440 # SOLV-2346-TIP3-H1-HT + 7469 2346 18 0.417 -11.9089382773 17.2950888121 12.3513514188 # SOLV-2346-TIP3-H2-HT + 7470 2347 60 -0.834 -10.7158554146 16.5465845164 13.4867655368 # SOLV-2347-TIP3-OH2-OT + 7471 2347 18 0.417 -10.7030691022 15.5678723475 13.4145182013 # SOLV-2347-TIP3-H1-HT + 7472 2347 18 0.417 -10.8940599453 16.6861448007 14.4412963487 # SOLV-2347-TIP3-H2-HT + 7473 2348 60 -0.834 -21.0192355587 17.4831075770 12.8068564758 # SOLV-2348-TIP3-OH2-OT + 7474 2348 18 0.417 -20.9966862518 16.6806343092 12.2488086274 # SOLV-2348-TIP3-H1-HT + 7475 2348 18 0.417 -21.0464191402 17.0720292710 13.6950777034 # SOLV-2348-TIP3-H2-HT + 7476 2349 60 -0.834 -16.1413659210 13.7296194772 11.8816871834 # SOLV-2349-TIP3-OH2-OT + 7477 2349 18 0.417 -15.6077861437 12.9186949123 11.7694063318 # SOLV-2349-TIP3-H1-HT + 7478 2349 18 0.417 -16.2876591251 13.9631013582 10.9400287920 # SOLV-2349-TIP3-H2-HT + 7479 2350 60 -0.834 -15.7292088079 15.4042641163 13.9775259258 # SOLV-2350-TIP3-OH2-OT + 7480 2350 18 0.417 -15.8398059450 14.8833646690 13.1502659191 # SOLV-2350-TIP3-H1-HT + 7481 2350 18 0.417 -16.4322783788 16.0810242052 13.8948284881 # SOLV-2350-TIP3-H2-HT + 7482 2351 60 -0.834 -5.5903733084 22.8268973007 1.3705437025 # SOLV-2351-TIP3-OH2-OT + 7483 2351 18 0.417 -6.4572191091 22.3905192533 1.5266216293 # SOLV-2351-TIP3-H1-HT + 7484 2351 18 0.417 -5.1500821326 22.7482861170 2.2383093197 # SOLV-2351-TIP3-H2-HT + 7485 2352 60 -0.834 -5.6997535840 22.4312623792 -2.3886483948 # SOLV-2352-TIP3-OH2-OT + 7486 2352 18 0.417 -6.4757902556 22.9673453856 -2.6507440598 # SOLV-2352-TIP3-H1-HT + 7487 2352 18 0.417 -5.4987800348 22.8099765294 -1.5243066437 # SOLV-2352-TIP3-H2-HT + 7488 2353 60 -0.834 -7.9060970134 20.2351395867 -4.2127641779 # SOLV-2353-TIP3-OH2-OT + 7489 2353 18 0.417 -7.1008314290 20.5499200694 -4.6344359742 # SOLV-2353-TIP3-H1-HT + 7490 2353 18 0.417 -7.8765439667 19.2896555571 -4.4564287399 # SOLV-2353-TIP3-H2-HT + 7491 2354 60 -0.834 -8.0169880008 21.4990119028 1.6753510076 # SOLV-2354-TIP3-OH2-OT + 7492 2354 18 0.417 -7.9933551978 20.5719845403 1.3776052118 # SOLV-2354-TIP3-H1-HT + 7493 2354 18 0.417 -8.4138220438 21.4060624329 2.5735854760 # SOLV-2354-TIP3-H2-HT + 7494 2355 60 -0.834 -23.4908556953 22.8163053202 5.9623693960 # SOLV-2355-TIP3-OH2-OT + 7495 2355 18 0.417 -23.2862830549 22.9254373091 5.0170277349 # SOLV-2355-TIP3-H1-HT + 7496 2355 18 0.417 -22.5878031200 22.8559907251 6.3474728055 # SOLV-2355-TIP3-H2-HT + 7497 2356 60 -0.834 -7.2348223541 23.3982094305 11.8681619579 # SOLV-2356-TIP3-OH2-OT + 7498 2356 18 0.417 -6.6070237663 22.6490783936 11.8467822823 # SOLV-2356-TIP3-H1-HT + 7499 2356 18 0.417 -6.9740095488 23.8950704350 11.0620338936 # SOLV-2356-TIP3-H2-HT + 7500 2357 60 -0.834 -5.6490938260 21.1531470518 11.7034011005 # SOLV-2357-TIP3-OH2-OT + 7501 2357 18 0.417 -6.5460700054 20.7540532793 11.6526237314 # SOLV-2357-TIP3-H1-HT + 7502 2357 18 0.417 -5.1232230309 20.3424954272 11.8664487087 # SOLV-2357-TIP3-H2-HT + 7503 2358 60 -0.834 -7.6533281454 17.5978916330 -5.0884270925 # SOLV-2358-TIP3-OH2-OT + 7504 2358 18 0.417 -6.8337483544 17.5443444075 -4.5397338826 # SOLV-2358-TIP3-H1-HT + 7505 2358 18 0.417 -8.1826841724 16.8866156835 -4.7193584744 # SOLV-2358-TIP3-H2-HT + 7506 2359 60 -0.834 -8.2518733832 19.0011966056 0.1101128307 # SOLV-2359-TIP3-OH2-OT + 7507 2359 18 0.417 -7.9440655183 18.0648415925 0.1359049625 # SOLV-2359-TIP3-H1-HT + 7508 2359 18 0.417 -7.4949503485 19.3906351438 -0.3900495973 # SOLV-2359-TIP3-H2-HT + 7509 2360 60 -0.834 -7.8468756323 19.2699783741 5.6434989158 # SOLV-2360-TIP3-OH2-OT + 7510 2360 18 0.417 -6.8903448790 19.4360860101 5.4693117899 # SOLV-2360-TIP3-H1-HT + 7511 2360 18 0.417 -7.8672844109 19.4957742477 6.5875699872 # SOLV-2360-TIP3-H2-HT + 7512 2361 60 -0.834 -7.5031437141 20.2984319426 8.3603111266 # SOLV-2361-TIP3-OH2-OT + 7513 2361 18 0.417 -8.3942462334 20.5211851957 8.6828321026 # SOLV-2361-TIP3-H1-HT + 7514 2361 18 0.417 -7.1580277013 21.1902790862 8.1453119337 # SOLV-2361-TIP3-H2-HT + 7515 2362 60 -0.834 -23.0051032749 18.4678567565 11.2194975151 # SOLV-2362-TIP3-OH2-OT + 7516 2362 18 0.417 -22.3251655115 18.2357530042 11.8831528005 # SOLV-2362-TIP3-H1-HT + 7517 2362 18 0.417 -23.8237417140 18.4226727902 11.7664225208 # SOLV-2362-TIP3-H2-HT + 7518 2363 60 -0.834 -5.3321366069 14.3886589404 13.5784106967 # SOLV-2363-TIP3-OH2-OT + 7519 2363 18 0.417 -4.7089482439 13.7455396369 13.1710725013 # SOLV-2363-TIP3-H1-HT + 7520 2363 18 0.417 -5.3390433652 15.1025979161 12.9048400963 # SOLV-2363-TIP3-H2-HT + 7521 2364 60 -0.834 -7.6373792524 16.3016459880 0.2494534114 # SOLV-2364-TIP3-OH2-OT + 7522 2364 18 0.417 -7.4815816667 15.8266109766 1.0905876703 # SOLV-2364-TIP3-H1-HT + 7523 2364 18 0.417 -8.3083910172 15.7205663083 -0.1648003126 # SOLV-2364-TIP3-H2-HT + 7524 2365 60 -0.834 -22.1267178942 17.0014581041 4.6234568468 # SOLV-2365-TIP3-OH2-OT + 7525 2365 18 0.417 -21.6866517289 16.1436021987 4.7800156746 # SOLV-2365-TIP3-H1-HT + 7526 2365 18 0.417 -21.5334913499 17.6084843546 5.0900822685 # SOLV-2365-TIP3-H2-HT + 7527 2366 60 -0.834 -23.0001929556 20.2320204749 6.5517644567 # SOLV-2366-TIP3-OH2-OT + 7528 2366 18 0.417 -22.6587783109 20.0735319644 5.6545328923 # SOLV-2366-TIP3-H1-HT + 7529 2366 18 0.417 -23.3356301828 21.1432139022 6.4561373442 # SOLV-2366-TIP3-H2-HT + 7530 2367 60 -0.834 -5.9213548406 16.2283384425 11.6469266104 # SOLV-2367-TIP3-OH2-OT + 7531 2367 18 0.417 -6.7368045731 16.7640454625 11.5409558895 # SOLV-2367-TIP3-H1-HT + 7532 2367 18 0.417 -6.0773672574 15.5749502032 10.9355662740 # SOLV-2367-TIP3-H2-HT + 7533 2368 60 -0.834 -23.1848648930 15.7600714049 -0.2269491193 # SOLV-2368-TIP3-OH2-OT + 7534 2368 18 0.417 -24.0773169534 15.9075498747 -0.6028029146 # SOLV-2368-TIP3-H1-HT + 7535 2368 18 0.417 -22.7777620081 16.6297331573 -0.4554361058 # SOLV-2368-TIP3-H2-HT + 7536 2369 60 -0.834 24.2546452201 14.7947828658 8.1551681844 # SOLV-2369-TIP3-OH2-OT + 7537 2369 18 0.417 23.3556749068 14.6812259687 8.5322517861 # SOLV-2369-TIP3-H1-HT + 7538 2369 18 0.417 24.1969864101 15.6844965753 7.7825336680 # SOLV-2369-TIP3-H2-HT + 7539 2370 60 -0.834 -6.8424384110 14.2987097751 9.8588053211 # SOLV-2370-TIP3-OH2-OT + 7540 2370 18 0.417 -7.5861254496 14.4046419590 9.2402124161 # SOLV-2370-TIP3-H1-HT + 7541 2370 18 0.417 -6.5424642917 13.3838087032 9.6342216593 # SOLV-2370-TIP3-H2-HT + 7542 2371 60 -0.834 -13.4755086693 15.8075936026 4.3343757810 # SOLV-2371-TIP3-OH2-OT + 7543 2371 18 0.417 -14.0493420514 15.0396604457 4.4904766969 # SOLV-2371-TIP3-H1-HT + 7544 2371 18 0.417 -12.6959570284 15.3998020366 3.9002025189 # SOLV-2371-TIP3-H2-HT + 7545 2372 60 -0.834 -8.5836098443 13.9554857308 4.3095336809 # SOLV-2372-TIP3-OH2-OT + 7546 2372 18 0.417 -7.9257647684 14.4773186821 3.7967461573 # SOLV-2372-TIP3-H1-HT + 7547 2372 18 0.417 -9.4184609527 14.3920453917 4.0605264715 # SOLV-2372-TIP3-H2-HT + 7548 2373 60 -0.834 -6.7709624971 14.9575052256 2.5392686393 # SOLV-2373-TIP3-OH2-OT + 7549 2373 18 0.417 -6.0283423671 14.3835694939 2.2571697048 # SOLV-2373-TIP3-H1-HT + 7550 2373 18 0.417 -6.2723659463 15.7956646319 2.6937811303 # SOLV-2373-TIP3-H2-HT + 7551 2374 60 -0.834 -21.0040497058 14.3824024682 1.8534540036 # SOLV-2374-TIP3-OH2-OT + 7552 2374 18 0.417 -21.6926250212 14.3893255424 1.1750316815 # SOLV-2374-TIP3-H1-HT + 7553 2374 18 0.417 -20.6886096354 13.4497393464 1.8023026399 # SOLV-2374-TIP3-H2-HT + 7554 2375 60 -0.834 -22.1356595133 14.1907324353 -2.2549231847 # SOLV-2375-TIP3-OH2-OT + 7555 2375 18 0.417 -21.5988852420 14.7185008411 -2.8739830229 # SOLV-2375-TIP3-H1-HT + 7556 2375 18 0.417 -22.3703217166 14.8477502649 -1.5812477146 # SOLV-2375-TIP3-H2-HT + 7557 2376 60 -0.834 -16.3829957791 14.0504584924 1.9264891287 # SOLV-2376-TIP3-OH2-OT + 7558 2376 18 0.417 -15.6359856598 14.5062640023 1.4978305691 # SOLV-2376-TIP3-H1-HT + 7559 2376 18 0.417 -16.2009421106 14.2043451211 2.8638661860 # SOLV-2376-TIP3-H2-HT + 7560 2377 60 -0.834 -11.1851482994 14.5611776788 3.3710645816 # SOLV-2377-TIP3-OH2-OT + 7561 2377 18 0.417 -10.9248306975 14.3228289328 2.4713340859 # SOLV-2377-TIP3-H1-HT + 7562 2377 18 0.417 -11.4486869393 13.6846525015 3.7383874971 # SOLV-2377-TIP3-H2-HT + 7563 2378 60 -0.834 -9.6158759097 14.6657255201 -0.7782063947 # SOLV-2378-TIP3-OH2-OT + 7564 2378 18 0.417 -10.4223371501 15.1960936464 -0.6279212821 # SOLV-2378-TIP3-H1-HT + 7565 2378 18 0.417 -9.9814449484 13.7594726799 -0.6868139055 # SOLV-2378-TIP3-H2-HT + 7566 2379 60 -0.834 -20.2364834125 15.8927145574 -3.7120033750 # SOLV-2379-TIP3-OH2-OT + 7567 2379 18 0.417 -19.7041894023 15.3652403449 -4.3399324890 # SOLV-2379-TIP3-H1-HT + 7568 2379 18 0.417 -19.5469067041 16.2215949201 -3.0979297001 # SOLV-2379-TIP3-H2-HT + 7569 2380 60 -0.834 -15.5353580645 16.6552305942 -1.2530119447 # SOLV-2380-TIP3-OH2-OT + 7570 2380 18 0.417 -15.1788581678 15.9796172227 -0.6497526894 # SOLV-2380-TIP3-H1-HT + 7571 2380 18 0.417 -15.3151864171 17.4689221110 -0.7495003055 # SOLV-2380-TIP3-H2-HT + 7572 2381 60 -0.834 -21.1247402935 14.9930540985 11.4349417892 # SOLV-2381-TIP3-OH2-OT + 7573 2381 18 0.417 -21.7354797668 14.3036914846 11.7812041190 # SOLV-2381-TIP3-H1-HT + 7574 2381 18 0.417 -20.3084523452 14.7407685991 11.9120411538 # SOLV-2381-TIP3-H2-HT + 7575 2382 60 -0.834 -19.0835754737 14.2563421476 13.2353964556 # SOLV-2382-TIP3-OH2-OT + 7576 2382 18 0.417 -18.2286898130 13.8980379840 12.9444851521 # SOLV-2382-TIP3-H1-HT + 7577 2382 18 0.417 -19.4822084157 13.4659925486 13.6654862533 # SOLV-2382-TIP3-H2-HT + 7578 2383 60 -0.834 -10.4874090734 13.8043874202 13.2699852733 # SOLV-2383-TIP3-OH2-OT + 7579 2383 18 0.417 -10.5691776708 13.3103891011 14.1138045512 # SOLV-2383-TIP3-H1-HT + 7580 2383 18 0.417 -9.5395274049 13.6630453222 13.0563803819 # SOLV-2383-TIP3-H2-HT + 7581 2384 60 -0.834 6.6551401201 23.7651531313 1.5826068506 # SOLV-2384-TIP3-OH2-OT + 7582 2384 18 0.417 6.0939325956 24.5667127570 1.5964775391 # SOLV-2384-TIP3-H1-HT + 7583 2384 18 0.417 6.1608524166 23.2587771001 0.9035198630 # SOLV-2384-TIP3-H2-HT + 7584 2385 60 -0.834 6.2185594874 22.7786791691 5.3558583216 # SOLV-2385-TIP3-OH2-OT + 7585 2385 18 0.417 6.0350018691 22.5447092238 6.2907700537 # SOLV-2385-TIP3-H1-HT + 7586 2385 18 0.417 5.6618832701 22.1102275751 4.9181232888 # SOLV-2385-TIP3-H2-HT + 7587 2386 60 -0.834 -1.8774496916 22.4028975718 6.8265952574 # SOLV-2386-TIP3-OH2-OT + 7588 2386 18 0.417 -1.8946536183 21.6396484463 7.4350655001 # SOLV-2386-TIP3-H1-HT + 7589 2386 18 0.417 -0.9215043942 22.5699190168 6.7650157718 # SOLV-2386-TIP3-H2-HT + 7590 2387 60 -0.834 -4.1229281495 20.4922509990 0.5954934620 # SOLV-2387-TIP3-OH2-OT + 7591 2387 18 0.417 -4.5621559304 21.3348904672 0.7998963890 # SOLV-2387-TIP3-H1-HT + 7592 2387 18 0.417 -4.7622824751 20.1066295704 -0.0357448715 # SOLV-2387-TIP3-H2-HT + 7593 2388 60 -0.834 -3.7139139789 22.5591562657 3.4472300013 # SOLV-2388-TIP3-OH2-OT + 7594 2388 18 0.417 -3.4250791646 21.6345259359 3.6293769699 # SOLV-2388-TIP3-H1-HT + 7595 2388 18 0.417 -3.0399122371 22.8487002556 2.8192752143 # SOLV-2388-TIP3-H2-HT + 7596 2389 60 -0.834 13.0063926882 16.8271455066 6.6980509525 # SOLV-2389-TIP3-OH2-OT + 7597 2389 18 0.417 13.2289138192 17.5706470213 7.2877412891 # SOLV-2389-TIP3-H1-HT + 7598 2389 18 0.417 13.5832430484 17.0217200756 5.9297623889 # SOLV-2389-TIP3-H2-HT + 7599 2390 60 -0.834 7.3113015030 19.7194684344 6.0064122985 # SOLV-2390-TIP3-OH2-OT + 7600 2390 18 0.417 7.5900998039 18.7880130340 6.1000942644 # SOLV-2390-TIP3-H1-HT + 7601 2390 18 0.417 7.1147360845 19.7493366549 5.0498892784 # SOLV-2390-TIP3-H2-HT + 7602 2391 60 -0.834 0.7320909397 17.8318966121 3.3588875910 # SOLV-2391-TIP3-OH2-OT + 7603 2391 18 0.417 0.8299182012 18.6537968399 2.8375912544 # SOLV-2391-TIP3-H1-HT + 7604 2391 18 0.417 0.2953607994 17.2525787137 2.6994233088 # SOLV-2391-TIP3-H2-HT + 7605 2392 60 -0.834 8.4939449086 18.1368656214 1.5990644484 # SOLV-2392-TIP3-OH2-OT + 7606 2392 18 0.417 8.9975104096 17.7880489950 2.3730138047 # SOLV-2392-TIP3-H1-HT + 7607 2392 18 0.417 9.2228987352 18.5043723956 1.0671251820 # SOLV-2392-TIP3-H2-HT + 7608 2393 60 -0.834 -2.9175381238 20.0129662584 4.0446375300 # SOLV-2393-TIP3-OH2-OT + 7609 2393 18 0.417 -2.2253362157 19.5873093209 4.5881486742 # SOLV-2393-TIP3-H1-HT + 7610 2393 18 0.417 -2.6489819711 19.6951588042 3.1549803010 # SOLV-2393-TIP3-H2-HT + 7611 2394 60 -0.834 2.0304933949 21.7085056011 3.7493517864 # SOLV-2394-TIP3-OH2-OT + 7612 2394 18 0.417 2.8675776179 21.2395247493 3.9652587308 # SOLV-2394-TIP3-H1-HT + 7613 2394 18 0.417 1.6303055559 21.0804312872 3.1054125309 # SOLV-2394-TIP3-H2-HT + 7614 2395 60 -0.834 13.4197486066 18.4857240465 8.9826458763 # SOLV-2395-TIP3-OH2-OT + 7615 2395 18 0.417 12.7453651930 19.1302112170 8.6766547859 # SOLV-2395-TIP3-H1-HT + 7616 2395 18 0.417 13.3218237304 18.5628024878 9.9413248000 # SOLV-2395-TIP3-H2-HT + 7617 2396 60 -0.834 -0.5898211067 16.8024567866 7.4590055272 # SOLV-2396-TIP3-OH2-OT + 7618 2396 18 0.417 -0.8398909046 17.3731028231 6.7061178707 # SOLV-2396-TIP3-H1-HT + 7619 2396 18 0.417 -1.3400885439 16.9631596471 8.0648695239 # SOLV-2396-TIP3-H2-HT + 7620 2397 60 -0.834 9.7816892394 17.5247346922 3.8951607995 # SOLV-2397-TIP3-OH2-OT + 7621 2397 18 0.417 9.4761953762 16.8484559661 4.5097840869 # SOLV-2397-TIP3-H1-HT + 7622 2397 18 0.417 10.3194547857 18.0997782723 4.4803511033 # SOLV-2397-TIP3-H2-HT + 7623 2398 60 -0.834 -0.9689811776 18.5368593108 5.3439486931 # SOLV-2398-TIP3-OH2-OT + 7624 2398 18 0.417 -0.3437388185 19.1151000616 5.8321988861 # SOLV-2398-TIP3-H1-HT + 7625 2398 18 0.417 -0.3559293832 18.1861363824 4.6518394431 # SOLV-2398-TIP3-H2-HT + 7626 2399 60 -0.834 10.4117559781 16.0241494164 7.6016666683 # SOLV-2399-TIP3-OH2-OT + 7627 2399 18 0.417 9.6921537618 16.4565064256 7.1130744532 # SOLV-2399-TIP3-H1-HT + 7628 2399 18 0.417 11.2018440046 16.2844183737 7.0814879225 # SOLV-2399-TIP3-H2-HT + 7629 2400 60 -0.834 3.2114398575 14.0211851647 5.0905349036 # SOLV-2400-TIP3-OH2-OT + 7630 2400 18 0.417 2.8863712254 13.0934661532 5.0488072344 # SOLV-2400-TIP3-H1-HT + 7631 2400 18 0.417 2.3685897922 14.4849315119 5.2747088210 # SOLV-2400-TIP3-H2-HT + 7632 2401 60 -0.834 5.4354999393 22.7112585122 -0.6391738941 # SOLV-2401-TIP3-OH2-OT + 7633 2401 18 0.417 4.6765831833 23.0479957360 -1.1332039156 # SOLV-2401-TIP3-H1-HT + 7634 2401 18 0.417 6.1334164566 22.6930224551 -1.3257015990 # SOLV-2401-TIP3-H2-HT + 7635 2402 60 -0.834 5.6424511198 21.5368096908 -3.8548666467 # SOLV-2402-TIP3-OH2-OT + 7636 2402 18 0.417 6.3294185252 21.7598668839 -3.1978611215 # SOLV-2402-TIP3-H1-HT + 7637 2402 18 0.417 6.1360101915 20.8864374235 -4.3933835650 # SOLV-2402-TIP3-H2-HT + 7638 2403 60 -0.834 12.2200624091 22.8398144984 7.6745360808 # SOLV-2403-TIP3-OH2-OT + 7639 2403 18 0.417 11.5441610160 23.0257281042 6.9934400199 # SOLV-2403-TIP3-H1-HT + 7640 2403 18 0.417 13.0356100585 22.8565402382 7.1192644190 # SOLV-2403-TIP3-H2-HT + 7641 2404 60 -0.834 8.8820623013 22.7912128470 0.2549545492 # SOLV-2404-TIP3-OH2-OT + 7642 2404 18 0.417 8.2192287677 22.9810726363 0.9511541388 # SOLV-2404-TIP3-H1-HT + 7643 2404 18 0.417 9.5929903421 22.3501438842 0.7725647780 # SOLV-2404-TIP3-H2-HT + 7644 2405 60 -0.834 8.8554239238 21.1371765342 9.5776808092 # SOLV-2405-TIP3-OH2-OT + 7645 2405 18 0.417 8.7030476964 21.8393095340 10.2429300500 # SOLV-2405-TIP3-H1-HT + 7646 2405 18 0.417 8.4898580670 21.5548997662 8.7756907757 # SOLV-2405-TIP3-H2-HT + 7647 2406 60 -0.834 -0.1696858630 23.1252518107 2.4414385237 # SOLV-2406-TIP3-OH2-OT + 7648 2406 18 0.417 -0.0505499320 22.9131095364 1.4912226421 # SOLV-2406-TIP3-H1-HT + 7649 2406 18 0.417 0.6626619185 22.7944634975 2.8146513066 # SOLV-2406-TIP3-H2-HT + 7650 2407 60 -0.834 0.8344421595 22.4753408733 6.0882298919 # SOLV-2407-TIP3-OH2-OT + 7651 2407 18 0.417 1.2391714646 22.2012992324 5.2322778389 # SOLV-2407-TIP3-H1-HT + 7652 2407 18 0.417 0.8499914902 23.4534970534 5.9954743820 # SOLV-2407-TIP3-H2-HT + 7653 2408 60 -0.834 7.6816922903 22.3245864245 -2.1777364824 # SOLV-2408-TIP3-OH2-OT + 7654 2408 18 0.417 8.2204069152 22.5992543044 -1.4040398411 # SOLV-2408-TIP3-H1-HT + 7655 2408 18 0.417 8.2474860787 22.6357597151 -2.9275962066 # SOLV-2408-TIP3-H2-HT + 7656 2409 60 -0.834 -1.0980307158 23.0029760873 9.8490699538 # SOLV-2409-TIP3-OH2-OT + 7657 2409 18 0.417 -1.1503273441 23.9259465083 10.1348833578 # SOLV-2409-TIP3-H1-HT + 7658 2409 18 0.417 -2.0564137626 22.8263377096 9.7249901246 # SOLV-2409-TIP3-H2-HT + 7659 2410 60 -0.834 11.6298145488 13.8872463140 -2.2211027203 # SOLV-2410-TIP3-OH2-OT + 7660 2410 18 0.417 10.7454246686 14.1665306035 -1.9105712606 # SOLV-2410-TIP3-H1-HT + 7661 2410 18 0.417 11.9951794082 14.7241413033 -2.5744833622 # SOLV-2410-TIP3-H2-HT + 7662 2411 60 -0.834 -0.6735220726 22.8987300305 -0.2806003202 # SOLV-2411-TIP3-OH2-OT + 7663 2411 18 0.417 -0.5836687523 23.5151913121 -1.0239187373 # SOLV-2411-TIP3-H1-HT + 7664 2411 18 0.417 -1.0901731966 22.1386985412 -0.7056071122 # SOLV-2411-TIP3-H2-HT + 7665 2412 60 -0.834 10.7330368915 20.0276025352 11.6418347321 # SOLV-2412-TIP3-OH2-OT + 7666 2412 18 0.417 10.0638498561 20.3172167781 11.0007579542 # SOLV-2412-TIP3-H1-HT + 7667 2412 18 0.417 10.7928726854 19.0741022888 11.4335900158 # SOLV-2412-TIP3-H2-HT + 7668 2413 60 -0.834 0.5826957433 14.9373860028 5.7908068504 # SOLV-2413-TIP3-OH2-OT + 7669 2413 18 0.417 -0.1859021744 14.8712164999 5.1897499101 # SOLV-2413-TIP3-H1-HT + 7670 2413 18 0.417 0.2409442527 15.5972489596 6.4263310800 # SOLV-2413-TIP3-H2-HT + 7671 2414 60 -0.834 5.3298433667 14.6217709509 9.1593760100 # SOLV-2414-TIP3-OH2-OT + 7672 2414 18 0.417 5.7829084902 14.0994079847 9.8543133411 # SOLV-2414-TIP3-H1-HT + 7673 2414 18 0.417 4.3831173370 14.4530341605 9.3485938994 # SOLV-2414-TIP3-H2-HT + 7674 2415 60 -0.834 8.3556976734 18.4089075971 9.9299963563 # SOLV-2415-TIP3-OH2-OT + 7675 2415 18 0.417 7.6777068327 18.3578724730 10.6404234994 # SOLV-2415-TIP3-H1-HT + 7676 2415 18 0.417 8.3485654679 19.3587020401 9.6989945120 # SOLV-2415-TIP3-H2-HT + 7677 2416 60 -0.834 9.3603512863 23.0003225144 -4.1939548446 # SOLV-2416-TIP3-OH2-OT + 7678 2416 18 0.417 9.5056349392 23.2197545702 -5.1212576592 # SOLV-2416-TIP3-H1-HT + 7679 2416 18 0.417 10.0917294950 23.4924341457 -3.7596249887 # SOLV-2416-TIP3-H2-HT + 7680 2417 60 -0.834 4.8518074138 17.1298275940 -3.5011293093 # SOLV-2417-TIP3-OH2-OT + 7681 2417 18 0.417 4.2732561383 16.9545763031 -2.7316971272 # SOLV-2417-TIP3-H1-HT + 7682 2417 18 0.417 4.4966511067 16.4724338231 -4.1369203811 # SOLV-2417-TIP3-H2-HT + 7683 2418 60 -0.834 0.6752487918 19.9386635713 7.0687891690 # SOLV-2418-TIP3-OH2-OT + 7684 2418 18 0.417 -0.0808447180 19.9989792576 7.6907827211 # SOLV-2418-TIP3-H1-HT + 7685 2418 18 0.417 0.7609871357 20.8718834247 6.7746539454 # SOLV-2418-TIP3-H2-HT + 7686 2419 60 -0.834 0.6831330837 20.1302870364 1.8850785520 # SOLV-2419-TIP3-OH2-OT + 7687 2419 18 0.417 -0.2844198626 19.9875181698 1.7973666503 # SOLV-2419-TIP3-H1-HT + 7688 2419 18 0.417 0.9641365841 19.8572407801 0.9809178246 # SOLV-2419-TIP3-H2-HT + 7689 2420 60 -0.834 6.1570063051 20.4015118987 0.7040058397 # SOLV-2420-TIP3-OH2-OT + 7690 2420 18 0.417 5.8724260514 21.1986801089 0.2119956685 # SOLV-2420-TIP3-H1-HT + 7691 2420 18 0.417 6.8733504995 20.0585229487 0.1280008562 # SOLV-2420-TIP3-H2-HT + 7692 2421 60 -0.834 5.2602655955 20.6540441728 11.9468207900 # SOLV-2421-TIP3-OH2-OT + 7693 2421 18 0.417 4.7441833480 19.8771205811 12.2540052462 # SOLV-2421-TIP3-H1-HT + 7694 2421 18 0.417 6.1192149613 20.4732195771 12.3722370856 # SOLV-2421-TIP3-H2-HT + 7695 2422 60 -0.834 6.9381946697 19.7831195848 3.2704415470 # SOLV-2422-TIP3-OH2-OT + 7696 2422 18 0.417 6.5491750950 20.2030906835 2.4732685348 # SOLV-2422-TIP3-H1-HT + 7697 2422 18 0.417 7.4320997187 19.0712358236 2.8113706350 # SOLV-2422-TIP3-H2-HT + 7698 2423 60 -0.834 -1.5926183886 20.1575665625 8.5649946396 # SOLV-2423-TIP3-OH2-OT + 7699 2423 18 0.417 -1.4489305436 20.5169187378 9.4502928807 # SOLV-2423-TIP3-H1-HT + 7700 2423 18 0.417 -2.0423781845 19.3089843447 8.7582559204 # SOLV-2423-TIP3-H2-HT + 7701 2424 60 -0.834 1.6028612902 17.4015908589 -4.7020143748 # SOLV-2424-TIP3-OH2-OT + 7702 2424 18 0.417 1.2700506076 17.3606428222 -3.7795122992 # SOLV-2424-TIP3-H1-HT + 7703 2424 18 0.417 1.0517493577 18.1283336045 -5.0601949875 # SOLV-2424-TIP3-H2-HT + 7704 2425 60 -0.834 -5.1077023779 17.0745568225 2.6185112251 # SOLV-2425-TIP3-OH2-OT + 7705 2425 18 0.417 -4.4436655683 17.2146067193 3.3171170999 # SOLV-2425-TIP3-H1-HT + 7706 2425 18 0.417 -4.5938642407 17.1165218166 1.7950312649 # SOLV-2425-TIP3-H2-HT + 7707 2426 60 -0.834 5.9858101949 21.4467345207 7.7256263858 # SOLV-2426-TIP3-OH2-OT + 7708 2426 18 0.417 6.5257625288 20.8957189008 7.1100563740 # SOLV-2426-TIP3-H1-HT + 7709 2426 18 0.417 5.6808795652 20.7466821287 8.3356126936 # SOLV-2426-TIP3-H2-HT + 7710 2427 60 -0.834 3.6654573989 17.6036558582 2.8572941955 # SOLV-2427-TIP3-OH2-OT + 7711 2427 18 0.417 2.7562144680 17.4360796332 3.1692490832 # SOLV-2427-TIP3-H1-HT + 7712 2427 18 0.417 4.1922074772 17.0749689330 3.4938221479 # SOLV-2427-TIP3-H2-HT + 7713 2428 60 -0.834 -1.8950537876 19.2150232227 1.6052276090 # SOLV-2428-TIP3-OH2-OT + 7714 2428 18 0.417 -2.6575894283 19.5556360523 1.0826184033 # SOLV-2428-TIP3-H1-HT + 7715 2428 18 0.417 -1.7035423934 18.3579219710 1.1800732862 # SOLV-2428-TIP3-H2-HT + 7716 2429 60 -0.834 1.3130662837 19.2759355634 -0.6029790341 # SOLV-2429-TIP3-OH2-OT + 7717 2429 18 0.417 2.2870289650 19.2231182108 -0.5449421163 # SOLV-2429-TIP3-H1-HT + 7718 2429 18 0.417 1.1589439875 19.6980003183 -1.4792835948 # SOLV-2429-TIP3-H2-HT + 7719 2430 60 -0.834 7.6183745844 16.9463765873 6.1549497192 # SOLV-2430-TIP3-OH2-OT + 7720 2430 18 0.417 7.0374658592 16.9721722816 6.9445707101 # SOLV-2430-TIP3-H1-HT + 7721 2430 18 0.417 7.0147128213 16.5752567699 5.4905986012 # SOLV-2430-TIP3-H2-HT + 7722 2431 60 -0.834 0.7578338885 20.2893358452 -3.0778009135 # SOLV-2431-TIP3-OH2-OT + 7723 2431 18 0.417 0.2497115575 20.0225877313 -3.8671038132 # SOLV-2431-TIP3-H1-HT + 7724 2431 18 0.417 1.5203179258 20.7380997834 -3.4982736556 # SOLV-2431-TIP3-H2-HT + 7725 2432 60 -0.834 4.3764418999 20.5199669338 4.6884671389 # SOLV-2432-TIP3-OH2-OT + 7726 2432 18 0.417 5.0057204195 19.9594067606 4.2054543595 # SOLV-2432-TIP3-H1-HT + 7727 2432 18 0.417 4.0739906997 19.9144402750 5.3962847507 # SOLV-2432-TIP3-H2-HT + 7728 2433 60 -0.834 -0.6459584978 16.4814523578 1.3316227000 # SOLV-2433-TIP3-OH2-OT + 7729 2433 18 0.417 -1.2496508648 15.7299845337 1.5031879615 # SOLV-2433-TIP3-H1-HT + 7730 2433 18 0.417 0.1252981689 16.0144295528 0.9734775334 # SOLV-2433-TIP3-H2-HT + 7731 2434 60 -0.834 3.2660050824 19.0525128861 6.9894461436 # SOLV-2434-TIP3-OH2-OT + 7732 2434 18 0.417 2.3642182226 19.4232119867 7.0867314569 # SOLV-2434-TIP3-H1-HT + 7733 2434 18 0.417 3.7075107253 19.3233649758 7.8168712155 # SOLV-2434-TIP3-H2-HT + 7734 2435 60 -0.834 7.4245868690 17.5535898796 -2.8420522874 # SOLV-2435-TIP3-OH2-OT + 7735 2435 18 0.417 6.4629866750 17.4901290969 -3.0574701487 # SOLV-2435-TIP3-H1-HT + 7736 2435 18 0.417 7.4944462828 18.4153952182 -2.3915042988 # SOLV-2435-TIP3-H2-HT + 7737 2436 60 -0.834 8.1166200483 19.6897118560 -1.1506361434 # SOLV-2436-TIP3-OH2-OT + 7738 2436 18 0.417 9.0315132811 19.5087285431 -0.8582106354 # SOLV-2436-TIP3-H1-HT + 7739 2436 18 0.417 8.1996060512 20.5529753763 -1.5907664880 # SOLV-2436-TIP3-H2-HT + 7740 2437 60 -0.834 -3.8730443577 22.6421108749 9.9018142336 # SOLV-2437-TIP3-OH2-OT + 7741 2437 18 0.417 -4.0653518905 22.3121489916 10.7957781132 # SOLV-2437-TIP3-H1-HT + 7742 2437 18 0.417 -4.6749876735 22.3950544131 9.4274977570 # SOLV-2437-TIP3-H2-HT + 7743 2438 60 -0.834 2.9471463582 22.2154265534 12.1349501539 # SOLV-2438-TIP3-OH2-OT + 7744 2438 18 0.417 2.3408649151 21.9034825256 11.4392766212 # SOLV-2438-TIP3-H1-HT + 7745 2438 18 0.417 3.7850224305 21.7788030145 11.8722964057 # SOLV-2438-TIP3-H2-HT + 7746 2439 60 -0.834 12.8501118732 19.9339850605 -1.5961902181 # SOLV-2439-TIP3-OH2-OT + 7747 2439 18 0.417 12.3856251058 19.7519200837 -2.4490205012 # SOLV-2439-TIP3-H1-HT + 7748 2439 18 0.417 13.0422369480 20.8841756232 -1.7539474791 # SOLV-2439-TIP3-H2-HT + 7749 2440 60 -0.834 8.8980177034 22.7646430165 6.5466049228 # SOLV-2440-TIP3-OH2-OT + 7750 2440 18 0.417 8.0242522090 22.8159787284 6.1262367551 # SOLV-2440-TIP3-H1-HT + 7751 2440 18 0.417 9.4774459837 22.8443184887 5.7724247619 # SOLV-2440-TIP3-H2-HT + 7752 2441 60 -0.834 -3.1372656153 22.5102372714 -3.3605942944 # SOLV-2441-TIP3-OH2-OT + 7753 2441 18 0.417 -2.9441685391 23.3656945460 -2.9207066427 # SOLV-2441-TIP3-H1-HT + 7754 2441 18 0.417 -4.0681295519 22.3880138807 -3.0753070457 # SOLV-2441-TIP3-H2-HT + 7755 2442 60 -0.834 -2.6854850549 17.6010145744 9.1613354342 # SOLV-2442-TIP3-OH2-OT + 7756 2442 18 0.417 -3.6290506479 17.7486944925 8.9538336863 # SOLV-2442-TIP3-H1-HT + 7757 2442 18 0.417 -2.7384211512 16.8192805452 9.7329345607 # SOLV-2442-TIP3-H2-HT + 7758 2443 60 -0.834 6.2591077082 17.1263612077 8.5587176289 # SOLV-2443-TIP3-OH2-OT + 7759 2443 18 0.417 7.0703199706 17.2338756498 9.0874788688 # SOLV-2443-TIP3-H1-HT + 7760 2443 18 0.417 5.9507418117 16.2245948535 8.8033661380 # SOLV-2443-TIP3-H2-HT + 7761 2444 60 -0.834 7.1286528364 16.4541367811 -0.2102863584 # SOLV-2444-TIP3-OH2-OT + 7762 2444 18 0.417 7.2866086496 16.8466917728 -1.0902633013 # SOLV-2444-TIP3-H1-HT + 7763 2444 18 0.417 7.5955324130 17.0780065135 0.3845230177 # SOLV-2444-TIP3-H2-HT + 7764 2445 60 -0.834 3.9320150237 18.7983649181 0.3617981490 # SOLV-2445-TIP3-OH2-OT + 7765 2445 18 0.417 4.7348033599 19.3456997460 0.4882916147 # SOLV-2445-TIP3-H1-HT + 7766 2445 18 0.417 3.8139773351 18.4450591538 1.2706564669 # SOLV-2445-TIP3-H2-HT + 7767 2446 60 -0.834 4.9344139900 19.4517254259 9.2357269049 # SOLV-2446-TIP3-OH2-OT + 7768 2446 18 0.417 5.0933785732 19.5713167169 10.1867059077 # SOLV-2446-TIP3-H1-HT + 7769 2446 18 0.417 5.3427712234 18.5751471320 9.0543787117 # SOLV-2446-TIP3-H2-HT + 7770 2447 60 -0.834 4.7036451228 15.6042630091 0.8870038900 # SOLV-2447-TIP3-OH2-OT + 7771 2447 18 0.417 4.7087190201 16.2244530830 1.6353030447 # SOLV-2447-TIP3-H1-HT + 7772 2447 18 0.417 5.5884144939 15.7866396327 0.4927982820 # SOLV-2447-TIP3-H2-HT + 7773 2448 60 -0.834 0.7139168894 16.9820697048 -2.1393256095 # SOLV-2448-TIP3-OH2-OT + 7774 2448 18 0.417 0.6008326530 17.7181917428 -1.5098408167 # SOLV-2448-TIP3-H1-HT + 7775 2448 18 0.417 1.6022517183 16.6672555329 -1.8628455418 # SOLV-2448-TIP3-H2-HT + 7776 2449 60 -0.834 10.8264783854 17.4777338749 10.3942569814 # SOLV-2449-TIP3-OH2-OT + 7777 2449 18 0.417 9.8749566149 17.6860677482 10.2525050430 # SOLV-2449-TIP3-H1-HT + 7778 2449 18 0.417 11.0320866769 17.0994384183 9.5247912744 # SOLV-2449-TIP3-H2-HT + 7779 2450 60 -0.834 9.5089076299 21.0176700250 4.0503560897 # SOLV-2450-TIP3-OH2-OT + 7780 2450 18 0.417 8.5914328104 20.7068200619 4.0328184586 # SOLV-2450-TIP3-H1-HT + 7781 2450 18 0.417 9.9220011819 20.3933892475 4.6807540246 # SOLV-2450-TIP3-H2-HT + 7782 2451 60 -0.834 -2.9669882298 19.8209812091 -4.4077050155 # SOLV-2451-TIP3-OH2-OT + 7783 2451 18 0.417 -2.9259534055 20.5503867671 -3.7695461901 # SOLV-2451-TIP3-H1-HT + 7784 2451 18 0.417 -3.6112162039 19.2119671556 -3.9979192762 # SOLV-2451-TIP3-H2-HT + 7785 2452 60 -0.834 -1.9796355796 14.6741689280 4.6557349205 # SOLV-2452-TIP3-OH2-OT + 7786 2452 18 0.417 -2.0037878693 14.4776285715 3.6944707273 # SOLV-2452-TIP3-H1-HT + 7787 2452 18 0.417 -2.3120567347 13.8351642239 5.0408951124 # SOLV-2452-TIP3-H2-HT + 7788 2453 60 -0.834 -2.6198018869 22.5240363140 12.7133950390 # SOLV-2453-TIP3-OH2-OT + 7789 2453 18 0.417 -2.0812551535 21.7358653228 12.5902916757 # SOLV-2453-TIP3-H1-HT + 7790 2453 18 0.417 -2.8204016617 22.5157336773 13.6715540866 # SOLV-2453-TIP3-H2-HT + 7791 2454 60 -0.834 1.4402463957 23.2825682805 -2.3776172026 # SOLV-2454-TIP3-OH2-OT + 7792 2454 18 0.417 1.3396870103 22.6359624432 -1.6739633951 # SOLV-2454-TIP3-H1-HT + 7793 2454 18 0.417 1.9747743440 22.7887013488 -3.0282567313 # SOLV-2454-TIP3-H2-HT + 7794 2455 60 -0.834 1.0618690485 21.2746890550 10.1059581366 # SOLV-2455-TIP3-OH2-OT + 7795 2455 18 0.417 0.3650961410 21.9459598351 9.9348026278 # SOLV-2455-TIP3-H1-HT + 7796 2455 18 0.417 1.7452165120 21.5082522273 9.4346994533 # SOLV-2455-TIP3-H2-HT + 7797 2456 60 -0.834 2.9063982922 21.6637775107 -4.0699038738 # SOLV-2456-TIP3-OH2-OT + 7798 2456 18 0.417 2.8781051057 21.8630889616 -5.0322927595 # SOLV-2456-TIP3-H1-HT + 7799 2456 18 0.417 3.8763368986 21.5492692044 -3.9494672986 # SOLV-2456-TIP3-H2-HT + 7800 2457 60 -0.834 6.6440631116 23.8737531109 13.5000455380 # SOLV-2457-TIP3-OH2-OT + 7801 2457 18 0.417 7.1685048948 23.3001622152 12.9183193511 # SOLV-2457-TIP3-H1-HT + 7802 2457 18 0.417 6.0630461639 23.2276640176 13.9333136815 # SOLV-2457-TIP3-H2-HT + 7803 2458 60 -0.834 1.5515379988 18.7162446048 10.9622646638 # SOLV-2458-TIP3-OH2-OT + 7804 2458 18 0.417 1.6424590673 18.0921171467 10.2105813122 # SOLV-2458-TIP3-H1-HT + 7805 2458 18 0.417 1.4127054424 19.5714609846 10.4997713090 # SOLV-2458-TIP3-H2-HT + 7806 2459 60 -0.834 1.8677439847 17.0607507758 8.6846578001 # SOLV-2459-TIP3-OH2-OT + 7807 2459 18 0.417 2.4154771968 17.4668594436 7.9890304823 # SOLV-2459-TIP3-H1-HT + 7808 2459 18 0.417 1.0023357019 16.9755484337 8.2290309101 # SOLV-2459-TIP3-H2-HT + 7809 2460 60 -0.834 3.2070236925 22.0567567247 8.6557388054 # SOLV-2460-TIP3-OH2-OT + 7810 2460 18 0.417 4.0925856728 21.8460967488 8.3183538143 # SOLV-2460-TIP3-H1-HT + 7811 2460 18 0.417 3.1919566224 23.0310639941 8.6135818891 # SOLV-2460-TIP3-H2-HT + 7812 2461 60 -0.834 7.5349932761 20.1440395793 13.5731494603 # SOLV-2461-TIP3-OH2-OT + 7813 2461 18 0.417 7.7108127428 19.1948972742 13.4744209255 # SOLV-2461-TIP3-H1-HT + 7814 2461 18 0.417 8.4261615846 20.5199577170 13.5240670851 # SOLV-2461-TIP3-H2-HT + 7815 2462 60 -0.834 8.8693670155 23.1171454137 11.6687804890 # SOLV-2462-TIP3-OH2-OT + 7816 2462 18 0.417 8.6966288443 24.0482238084 11.4864049309 # SOLV-2462-TIP3-H1-HT + 7817 2462 18 0.417 9.8544126178 23.1188245274 11.7342531039 # SOLV-2462-TIP3-H2-HT + 7818 2463 60 -0.834 -0.0846905054 19.3682348515 13.1371173067 # SOLV-2463-TIP3-OH2-OT + 7819 2463 18 0.417 -0.8560405067 18.7833577529 12.9857495017 # SOLV-2463-TIP3-H1-HT + 7820 2463 18 0.417 0.4294015775 19.2260967347 12.3126743265 # SOLV-2463-TIP3-H2-HT + 7821 2464 60 -0.834 2.5406966047 14.3423134919 9.2140139458 # SOLV-2464-TIP3-OH2-OT + 7822 2464 18 0.417 2.2951703436 15.2651079159 9.0009949089 # SOLV-2464-TIP3-H1-HT + 7823 2464 18 0.417 1.8452665225 13.8437642816 8.7321193627 # SOLV-2464-TIP3-H2-HT + 7824 2465 60 -0.834 3.8099417483 18.4386283561 12.5382236137 # SOLV-2465-TIP3-OH2-OT + 7825 2465 18 0.417 3.3279269691 18.1282883119 13.3311472816 # SOLV-2465-TIP3-H1-HT + 7826 2465 18 0.417 3.0578304741 18.4824279488 11.9098576290 # SOLV-2465-TIP3-H2-HT + 7827 2466 60 -0.834 6.4927124886 17.9305871369 11.8162472305 # SOLV-2466-TIP3-OH2-OT + 7828 2466 18 0.417 5.5643386831 17.8719977514 12.1195553461 # SOLV-2466-TIP3-H1-HT + 7829 2466 18 0.417 6.9491281471 17.2977351405 12.4065103491 # SOLV-2466-TIP3-H2-HT + 7830 2467 60 -0.834 8.2107921693 16.5742502371 13.5567529117 # SOLV-2467-TIP3-OH2-OT + 7831 2467 18 0.417 8.1843550638 15.5996161861 13.4394923357 # SOLV-2467-TIP3-H1-HT + 7832 2467 18 0.417 7.9183375252 16.6813909341 14.4860218278 # SOLV-2467-TIP3-H2-HT + 7833 2468 60 -0.834 -2.1228644945 17.4682597923 12.8424381333 # SOLV-2468-TIP3-OH2-OT + 7834 2468 18 0.417 -2.1412166615 16.6548712946 12.2971992263 # SOLV-2468-TIP3-H1-HT + 7835 2468 18 0.417 -1.9794185290 17.0737430172 13.7310643625 # SOLV-2468-TIP3-H2-HT + 7836 2469 60 -0.834 2.6085621141 13.6681494405 11.8565105184 # SOLV-2469-TIP3-OH2-OT + 7837 2469 18 0.417 3.1738434954 12.8773942063 11.7467837398 # SOLV-2469-TIP3-H1-HT + 7838 2469 18 0.417 2.5198846376 13.9341826678 10.9162950300 # SOLV-2469-TIP3-H2-HT + 7839 2470 60 -0.834 3.1915119670 15.3027921950 13.9442478747 # SOLV-2470-TIP3-OH2-OT + 7840 2470 18 0.417 3.0444475719 14.7606236985 13.1364783316 # SOLV-2470-TIP3-H1-HT + 7841 2470 18 0.417 2.5604176777 16.0400212220 13.8095952000 # SOLV-2470-TIP3-H2-HT + 7842 2471 60 -0.834 13.2840708892 22.7329449479 1.3088995525 # SOLV-2471-TIP3-OH2-OT + 7843 2471 18 0.417 12.4028229351 22.3522255914 1.5200379557 # SOLV-2471-TIP3-H1-HT + 7844 2471 18 0.417 13.7394981054 22.7084293700 2.1730329562 # SOLV-2471-TIP3-H2-HT + 7845 2472 60 -0.834 13.2846694964 22.6153482921 -2.1696337564 # SOLV-2472-TIP3-OH2-OT + 7846 2472 18 0.417 12.4908024856 23.0709191659 -2.5233201033 # SOLV-2472-TIP3-H1-HT + 7847 2472 18 0.417 13.4952711510 23.1876025514 -1.4184569910 # SOLV-2472-TIP3-H2-HT + 7848 2473 60 -0.834 11.7930674013 19.8331280832 -4.0845578063 # SOLV-2473-TIP3-OH2-OT + 7849 2473 18 0.417 11.5596301791 20.3414020528 -4.8702292493 # SOLV-2473-TIP3-H1-HT + 7850 2473 18 0.417 11.5088123820 18.9323005053 -4.3682926843 # SOLV-2473-TIP3-H2-HT + 7851 2474 60 -0.834 10.8210796359 21.4796847407 1.7158754832 # SOLV-2474-TIP3-OH2-OT + 7852 2474 18 0.417 10.8368276883 20.5440378763 1.4516063593 # SOLV-2474-TIP3-H1-HT + 7853 2474 18 0.417 10.4226026344 21.4175792866 2.6170945333 # SOLV-2474-TIP3-H2-HT + 7854 2475 60 -0.834 -4.4688462222 22.6345454388 6.0790775499 # SOLV-2475-TIP3-OH2-OT + 7855 2475 18 0.417 -4.3270362153 22.7746980330 5.1179102674 # SOLV-2475-TIP3-H1-HT + 7856 2475 18 0.417 -3.5330688568 22.6058022124 6.3916371773 # SOLV-2475-TIP3-H2-HT + 7857 2476 60 -0.834 11.5476233627 23.3604684163 11.8417578019 # SOLV-2476-TIP3-OH2-OT + 7858 2476 18 0.417 12.2068372123 22.6400195548 11.8314345037 # SOLV-2476-TIP3-H1-HT + 7859 2476 18 0.417 11.8303951115 23.8975320837 11.0695855806 # SOLV-2476-TIP3-H2-HT + 7860 2477 60 -0.834 13.2077161472 21.1691206105 11.7268918685 # SOLV-2477-TIP3-OH2-OT + 7861 2477 18 0.417 12.3089797638 20.7788684903 11.6554395600 # SOLV-2477-TIP3-H1-HT + 7862 2477 18 0.417 13.7226475421 20.3494622543 11.8853006615 # SOLV-2477-TIP3-H2-HT + 7863 2478 60 -0.834 11.0315951330 17.3709698006 -4.8745198256 # SOLV-2478-TIP3-OH2-OT + 7864 2478 18 0.417 11.5410342113 16.6874494813 -4.4016945636 # SOLV-2478-TIP3-H1-HT + 7865 2478 18 0.417 10.1828445928 16.9383918122 -5.0632567716 # SOLV-2478-TIP3-H2-HT + 7866 2479 60 -0.834 10.6878097115 18.9992858249 0.0200346112 # SOLV-2479-TIP3-OH2-OT + 7867 2479 18 0.417 10.9252306709 18.0429713514 0.0886719282 # SOLV-2479-TIP3-H1-HT + 7868 2479 18 0.417 11.4628928048 19.3263954464 -0.4789245672 # SOLV-2479-TIP3-H2-HT + 7869 2480 60 -0.834 11.0055169745 19.2503703092 5.6532094458 # SOLV-2480-TIP3-OH2-OT + 7870 2480 18 0.417 11.9606879483 19.4186267361 5.4713583868 # SOLV-2480-TIP3-H1-HT + 7871 2480 18 0.417 10.9886731973 19.4917271208 6.5935632036 # SOLV-2480-TIP3-H2-HT + 7872 2481 60 -0.834 11.3578855473 20.2923022355 8.3486553616 # SOLV-2481-TIP3-OH2-OT + 7873 2481 18 0.417 10.4700343381 20.5158798703 8.6784752201 # SOLV-2481-TIP3-H1-HT + 7874 2481 18 0.417 11.7160387015 21.1850992724 8.1596134239 # SOLV-2481-TIP3-H2-HT + 7875 2482 60 -0.834 -4.4875640275 18.6409200037 11.9862829389 # SOLV-2482-TIP3-OH2-OT + 7876 2482 18 0.417 -3.5912790471 18.3474369600 12.2541128146 # SOLV-2482-TIP3-H1-HT + 7877 2482 18 0.417 -4.9590631260 17.7837246433 12.0232189062 # SOLV-2482-TIP3-H2-HT + 7878 2483 60 -0.834 13.5638804638 14.4207663232 13.6070948813 # SOLV-2483-TIP3-OH2-OT + 7879 2483 18 0.417 14.1635020674 13.7889083617 13.1539336497 # SOLV-2483-TIP3-H1-HT + 7880 2483 18 0.417 13.5078431764 15.1384317417 12.9373199459 # SOLV-2483-TIP3-H2-HT + 7881 2484 60 -0.834 11.1442475493 16.2769933482 0.2038333135 # SOLV-2484-TIP3-OH2-OT + 7882 2484 18 0.417 11.3216069400 15.8090222260 1.0445134446 # SOLV-2484-TIP3-H1-HT + 7883 2484 18 0.417 10.4916790546 15.6653266901 -0.1999325770 # SOLV-2484-TIP3-H2-HT + 7884 2485 60 -0.834 -3.4586766248 17.0306595280 4.9641547821 # SOLV-2485-TIP3-OH2-OT + 7885 2485 18 0.417 -2.9902497386 16.1710494834 4.9058488486 # SOLV-2485-TIP3-H1-HT + 7886 2485 18 0.417 -2.7120733125 17.6306893663 5.1224996109 # SOLV-2485-TIP3-H2-HT + 7887 2486 60 -0.834 -5.2394689654 20.0340332690 5.6372128687 # SOLV-2486-TIP3-OH2-OT + 7888 2486 18 0.417 -4.4856036965 19.7916154179 5.0677901456 # SOLV-2486-TIP3-H1-HT + 7889 2486 18 0.417 -5.0231257186 20.9667624293 5.8244621640 # SOLV-2486-TIP3-H2-HT + 7890 2487 60 -0.834 12.9238502739 16.2169191447 11.6642022639 # SOLV-2487-TIP3-OH2-OT + 7891 2487 18 0.417 12.1071395934 16.7565769858 11.5944094658 # SOLV-2487-TIP3-H1-HT + 7892 2487 18 0.417 12.7393113705 15.5790515005 10.9441604176 # SOLV-2487-TIP3-H2-HT + 7893 2488 60 -0.834 13.0820047338 16.0133524000 -3.2621718492 # SOLV-2488-TIP3-OH2-OT + 7894 2488 18 0.417 13.7673742491 15.4482748214 -3.6528626594 # SOLV-2488-TIP3-H1-HT + 7895 2488 18 0.417 13.6444038517 16.7147181202 -2.8736610931 # SOLV-2488-TIP3-H2-HT + 7896 2489 60 -0.834 -4.7911817062 16.4665520372 -0.2973049125 # SOLV-2489-TIP3-OH2-OT + 7897 2489 18 0.417 -5.7417481484 16.4215389344 -0.1032374439 # SOLV-2489-TIP3-H1-HT + 7898 2489 18 0.417 -4.8074322734 16.8924330603 -1.1817243726 # SOLV-2489-TIP3-H2-HT + 7899 2490 60 -0.834 -4.5755430242 14.9893776910 8.2793218106 # SOLV-2490-TIP3-OH2-OT + 7900 2490 18 0.417 -5.3481437677 14.8178186375 8.8375782943 # SOLV-2490-TIP3-H1-HT + 7901 2490 18 0.417 -4.9773052636 15.5217779713 7.5641565723 # SOLV-2490-TIP3-H2-HT + 7902 2491 60 -0.834 12.0007977004 14.3097677144 9.8591766667 # SOLV-2491-TIP3-OH2-OT + 7903 2491 18 0.417 11.2198825756 14.3860940500 9.2795540015 # SOLV-2491-TIP3-H1-HT + 7904 2491 18 0.417 12.2974755994 13.3974802363 9.6279023712 # SOLV-2491-TIP3-H2-HT + 7905 2492 60 -0.834 5.3078438651 15.7878180514 4.1845752966 # SOLV-2492-TIP3-OH2-OT + 7906 2492 18 0.417 4.6890482563 15.0820438855 4.4627238046 # SOLV-2492-TIP3-H1-HT + 7907 2492 18 0.417 6.0708252891 15.2781762379 3.8467864368 # SOLV-2492-TIP3-H2-HT + 7908 2493 60 -0.834 10.3581994213 14.1047623355 4.4158381858 # SOLV-2493-TIP3-OH2-OT + 7909 2493 18 0.417 10.9575459248 14.5652032608 3.7884075026 # SOLV-2493-TIP3-H1-HT + 7910 2493 18 0.417 9.4815539862 14.2981709759 4.0306627303 # SOLV-2493-TIP3-H2-HT + 7911 2494 60 -0.834 12.0821303606 15.0106397224 2.5032308572 # SOLV-2494-TIP3-OH2-OT + 7912 2494 18 0.417 12.8523388003 14.4795439562 2.2065831377 # SOLV-2494-TIP3-H1-HT + 7913 2494 18 0.417 12.5262131968 15.8657465364 2.7138827521 # SOLV-2494-TIP3-H2-HT + 7914 2495 60 -0.834 -2.1646929793 14.2049388156 1.9119881961 # SOLV-2495-TIP3-OH2-OT + 7915 2495 18 0.417 -3.1030447333 14.0959721878 1.6502104952 # SOLV-2495-TIP3-H1-HT + 7916 2495 18 0.417 -1.7362030858 13.4757961072 1.4393745408 # SOLV-2495-TIP3-H2-HT + 7917 2496 60 -0.834 -3.5669319085 14.2509810186 -2.4494457360 # SOLV-2496-TIP3-OH2-OT + 7918 2496 18 0.417 -2.9445773602 14.7949890727 -2.9657470984 # SOLV-2496-TIP3-H1-HT + 7919 2496 18 0.417 -3.9315688139 14.9284750225 -1.8579205787 # SOLV-2496-TIP3-H2-HT + 7920 2497 60 -0.834 2.1300690331 14.9759657516 1.9387158204 # SOLV-2497-TIP3-OH2-OT + 7921 2497 18 0.417 3.0049172890 15.1387162974 1.5496909734 # SOLV-2497-TIP3-H1-HT + 7922 2497 18 0.417 2.2981113388 14.2011303154 2.4866692700 # SOLV-2497-TIP3-H2-HT + 7923 2498 60 -0.834 7.7329163240 14.4595290936 3.3825298953 # SOLV-2498-TIP3-OH2-OT + 7924 2498 18 0.417 7.9453959087 14.2194791465 2.4698044898 # SOLV-2498-TIP3-H1-HT + 7925 2498 18 0.417 7.4024004214 13.5926045653 3.7235485961 # SOLV-2498-TIP3-H2-HT + 7926 2499 60 -0.834 9.2286891205 14.5448260892 -0.7875183367 # SOLV-2499-TIP3-OH2-OT + 7927 2499 18 0.417 8.3974741978 15.0336861527 -0.6451591169 # SOLV-2499-TIP3-H1-HT + 7928 2499 18 0.417 8.9145062932 13.6236356516 -0.6477632134 # SOLV-2499-TIP3-H2-HT + 7929 2500 60 -0.834 -1.3364852734 15.9191175579 -3.7294411599 # SOLV-2500-TIP3-OH2-OT + 7930 2500 18 0.417 -0.7333444730 16.0168712890 -4.4731305514 # SOLV-2500-TIP3-H1-HT + 7931 2500 18 0.417 -0.7644532188 16.2157994796 -2.9915414186 # SOLV-2500-TIP3-H2-HT + 7932 2501 60 -0.834 3.3075836477 16.6822432466 -1.2669573858 # SOLV-2501-TIP3-OH2-OT + 7933 2501 18 0.417 3.6691758197 16.0109365420 -0.6587427507 # SOLV-2501-TIP3-H1-HT + 7934 2501 18 0.417 3.5183247601 17.4881689652 -0.7493836412 # SOLV-2501-TIP3-H2-HT + 7935 2502 60 -0.834 -2.3468878066 14.9900967891 11.5351558918 # SOLV-2502-TIP3-OH2-OT + 7936 2502 18 0.417 -2.8715269778 14.2116014410 11.8199736117 # SOLV-2502-TIP3-H1-HT + 7937 2502 18 0.417 -1.4898341745 14.7809603247 11.9638932823 # SOLV-2502-TIP3-H2-HT + 7938 2503 60 -0.834 -0.1975723201 14.3058040200 13.1335286232 # SOLV-2503-TIP3-OH2-OT + 7939 2503 18 0.417 0.6810362102 14.0008395904 12.8408127897 # SOLV-2503-TIP3-H1-HT + 7940 2503 18 0.417 -0.5592282152 13.4970474491 13.5470963464 # SOLV-2503-TIP3-H2-HT + 7941 2504 60 -0.834 8.3563355710 13.8186679047 13.2482627136 # SOLV-2504-TIP3-OH2-OT + 7942 2504 18 0.417 8.2392183069 13.3238447531 14.0881062540 # SOLV-2504-TIP3-H1-HT + 7943 2504 18 0.417 9.3006270914 13.6450734913 13.0526754293 # SOLV-2504-TIP3-H2-HT + 7944 2505 60 -0.834 17.0041023951 22.4515956003 6.7623030777 # SOLV-2505-TIP3-OH2-OT + 7945 2505 18 0.417 17.0111361358 21.6646699539 7.3395360413 # SOLV-2505-TIP3-H1-HT + 7946 2505 18 0.417 17.5619823282 23.0580357212 7.2619374595 # SOLV-2505-TIP3-H2-HT + 7947 2506 60 -0.834 14.6992458931 20.4459964747 0.4788154765 # SOLV-2506-TIP3-OH2-OT + 7948 2506 18 0.417 14.2466944189 21.2616556419 0.7639507723 # SOLV-2506-TIP3-H1-HT + 7949 2506 18 0.417 14.0535822333 20.0896183791 -0.1549577162 # SOLV-2506-TIP3-H2-HT + 7950 2507 60 -0.834 15.1539671307 22.5135659081 3.3985903854 # SOLV-2507-TIP3-OH2-OT + 7951 2507 18 0.417 15.4235770135 21.6013361434 3.6595436876 # SOLV-2507-TIP3-H1-HT + 7952 2507 18 0.417 15.9022407802 22.7829089470 2.8548068603 # SOLV-2507-TIP3-H2-HT + 7953 2508 60 -0.834 19.2832534831 17.8666329082 3.2784018160 # SOLV-2508-TIP3-OH2-OT + 7954 2508 18 0.417 19.3634002825 18.7337604454 2.8307495894 # SOLV-2508-TIP3-H1-HT + 7955 2508 18 0.417 18.7988413180 17.3571628877 2.5921859021 # SOLV-2508-TIP3-H2-HT + 7956 2509 60 -0.834 15.9989536007 20.0299544466 4.0986159790 # SOLV-2509-TIP3-OH2-OT + 7957 2509 18 0.417 16.6443414713 19.5768033713 4.6774997172 # SOLV-2509-TIP3-H1-HT + 7958 2509 18 0.417 16.2654744837 19.6783845170 3.2234458924 # SOLV-2509-TIP3-H2-HT + 7959 2510 60 -0.834 20.7004476112 21.5775815591 3.6205092177 # SOLV-2510-TIP3-OH2-OT + 7960 2510 18 0.417 21.5191016643 21.0686998514 3.8179119604 # SOLV-2510-TIP3-H1-HT + 7961 2510 18 0.417 20.2748386159 20.9757773231 2.9709316802 # SOLV-2510-TIP3-H2-HT + 7962 2511 60 -0.834 18.1957412907 16.7361123444 7.6908778226 # SOLV-2511-TIP3-OH2-OT + 7963 2511 18 0.417 17.9633991482 17.0450468974 6.7995087102 # SOLV-2511-TIP3-H1-HT + 7964 2511 18 0.417 17.4306663370 17.0538699102 8.2060307562 # SOLV-2511-TIP3-H2-HT + 7965 2512 60 -0.834 17.8311186419 18.4870723960 5.4905342441 # SOLV-2512-TIP3-OH2-OT + 7966 2512 18 0.417 18.4752322222 19.0017774317 6.0212625160 # SOLV-2512-TIP3-H1-HT + 7967 2512 18 0.417 18.4206212761 18.1496268786 4.7761416408 # SOLV-2512-TIP3-H2-HT + 7968 2513 60 -0.834 18.8676854384 23.2903947840 2.2598285360 # SOLV-2513-TIP3-OH2-OT + 7969 2513 18 0.417 18.9385409903 22.9189786211 1.3592943251 # SOLV-2513-TIP3-H1-HT + 7970 2513 18 0.417 19.5486623731 22.7901733761 2.7494022147 # SOLV-2513-TIP3-H2-HT + 7971 2514 60 -0.834 20.1234536155 22.5008033740 6.1641376364 # SOLV-2514-TIP3-OH2-OT + 7972 2514 18 0.417 20.2876427969 22.2765107337 5.2182583886 # SOLV-2514-TIP3-H1-HT + 7973 2514 18 0.417 19.8343046460 23.4319980793 6.0915625121 # SOLV-2514-TIP3-H2-HT + 7974 2515 60 -0.834 17.7102176338 22.9880826944 9.7796066410 # SOLV-2515-TIP3-OH2-OT + 7975 2515 18 0.417 17.6679095260 23.9195976496 10.0472141001 # SOLV-2515-TIP3-H1-HT + 7976 2515 18 0.417 16.7491754237 22.7736243145 9.8082792408 # SOLV-2515-TIP3-H2-HT + 7977 2516 60 -0.834 18.2731268499 22.7800326029 -0.4525946074 # SOLV-2516-TIP3-OH2-OT + 7978 2516 18 0.417 18.0256627907 23.4864440793 -1.0704782771 # SOLV-2516-TIP3-H1-HT + 7979 2516 18 0.417 17.8414112696 22.0143186510 -0.8488861835 # SOLV-2516-TIP3-H2-HT + 7980 2517 60 -0.834 23.5821963739 17.2163691088 -3.3099082210 # SOLV-2517-TIP3-OH2-OT + 7981 2517 18 0.417 22.9800974610 16.9397251535 -2.5968999397 # SOLV-2517-TIP3-H1-HT + 7982 2517 18 0.417 23.2856728048 16.6167837190 -4.0221711511 # SOLV-2517-TIP3-H2-HT + 7983 2518 60 -0.834 19.5649194943 19.9806335592 7.1464099614 # SOLV-2518-TIP3-OH2-OT + 7984 2518 18 0.417 18.7873231045 20.0814651481 7.7398783754 # SOLV-2518-TIP3-H1-HT + 7985 2518 18 0.417 19.6581090353 20.8865706351 6.7786640434 # SOLV-2518-TIP3-H2-HT + 7986 2519 60 -0.834 19.4390419480 20.0960578393 1.7378173484 # SOLV-2519-TIP3-OH2-OT + 7987 2519 18 0.417 18.4743297729 19.9514415785 1.6117349259 # SOLV-2519-TIP3-H1-HT + 7988 2519 18 0.417 19.7749317949 19.8038696586 0.8612378151 # SOLV-2519-TIP3-H2-HT + 7989 2520 60 -0.834 17.2396715603 20.2149466813 8.5770446629 # SOLV-2520-TIP3-OH2-OT + 7990 2520 18 0.417 16.9915919919 20.7137219184 9.3657907711 # SOLV-2520-TIP3-H1-HT + 7991 2520 18 0.417 16.8048511450 19.3522516104 8.7465444008 # SOLV-2520-TIP3-H2-HT + 7992 2521 60 -0.834 20.4540033183 17.5508124016 -4.6538570997 # SOLV-2521-TIP3-OH2-OT + 7993 2521 18 0.417 19.9311745630 17.2736578101 -3.8756208773 # SOLV-2521-TIP3-H1-HT + 7994 2521 18 0.417 19.8829206948 18.2550229085 -5.0129555346 # SOLV-2521-TIP3-H2-HT + 7995 2522 60 -0.834 13.5761047543 17.2483328591 2.7882241077 # SOLV-2522-TIP3-OH2-OT + 7996 2522 18 0.417 14.2887262955 17.3542611930 3.4414305365 # SOLV-2522-TIP3-H1-HT + 7997 2522 18 0.417 14.0488792561 17.1131123345 1.9410439042 # SOLV-2522-TIP3-H2-HT + 7998 2523 60 -0.834 14.7058980801 17.9270014897 -2.1804934942 # SOLV-2523-TIP3-OH2-OT + 7999 2523 18 0.417 15.3448054406 18.4194701719 -2.7387666677 # SOLV-2523-TIP3-H1-HT + 8000 2523 18 0.417 14.1013508843 18.6509641598 -1.9281474074 # SOLV-2523-TIP3-H2-HT + 8001 2524 60 -0.834 21.7864519439 16.9813944634 2.6421455997 # SOLV-2524-TIP3-OH2-OT + 8002 2524 18 0.417 20.9166276693 17.2595304263 2.9978526029 # SOLV-2524-TIP3-H1-HT + 8003 2524 18 0.417 22.3222106333 16.9994322462 3.4497923242 # SOLV-2524-TIP3-H2-HT + 8004 2525 60 -0.834 16.8729677789 19.2393935373 1.5777174678 # SOLV-2525-TIP3-OH2-OT + 8005 2525 18 0.417 16.0807905483 19.5842144896 1.0996834968 # SOLV-2525-TIP3-H1-HT + 8006 2525 18 0.417 16.9672468895 18.3413903419 1.2077258553 # SOLV-2525-TIP3-H2-HT + 8007 2526 60 -0.834 20.3093903356 19.2484088339 -0.6705909395 # SOLV-2526-TIP3-OH2-OT + 8008 2526 18 0.417 21.2633452693 19.4197790292 -0.6814928671 # SOLV-2526-TIP3-H1-HT + 8009 2526 18 0.417 19.9913288395 19.7002460085 -1.4892277630 # SOLV-2526-TIP3-H2-HT + 8010 2527 60 -0.834 19.4317234938 20.2254150886 -3.0385280594 # SOLV-2527-TIP3-OH2-OT + 8011 2527 18 0.417 18.9145477268 19.9274217468 -3.8087598153 # SOLV-2527-TIP3-H1-HT + 8012 2527 18 0.417 20.1658456869 20.6940716022 -3.4852537356 # SOLV-2527-TIP3-H2-HT + 8013 2528 60 -0.834 22.9202445338 20.0190335451 4.2164034071 # SOLV-2528-TIP3-OH2-OT + 8014 2528 18 0.417 23.8289315679 19.8046721855 3.9706606648 # SOLV-2528-TIP3-H1-HT + 8015 2528 18 0.417 22.8655741591 19.6628585481 5.1216528959 # SOLV-2528-TIP3-H2-HT + 8016 2529 60 -0.834 18.0138762316 16.6106536318 1.1396009085 # SOLV-2529-TIP3-OH2-OT + 8017 2529 18 0.417 17.5062733614 15.8316074474 1.4713999950 # SOLV-2529-TIP3-H1-HT + 8018 2529 18 0.417 18.1730065989 16.3428429586 0.2267181406 # SOLV-2529-TIP3-H2-HT + 8019 2530 60 -0.834 22.0181737766 18.6837725843 6.9142765490 # SOLV-2530-TIP3-OH2-OT + 8020 2530 18 0.417 21.2081228999 19.2188616479 7.0409969081 # SOLV-2530-TIP3-H1-HT + 8021 2530 18 0.417 22.5204057823 18.8582929624 7.7350235800 # SOLV-2530-TIP3-H2-HT + 8022 2531 60 -0.834 15.0534850532 22.2704516436 9.8590468716 # SOLV-2531-TIP3-OH2-OT + 8023 2531 18 0.417 14.6176428197 22.0478695372 10.7056187310 # SOLV-2531-TIP3-H1-HT + 8024 2531 18 0.417 14.2990849841 22.5209909945 9.3151619682 # SOLV-2531-TIP3-H2-HT + 8025 2532 60 -0.834 21.6419819337 22.1137003381 12.0032860328 # SOLV-2532-TIP3-OH2-OT + 8026 2532 18 0.417 20.9150585427 21.7140564955 11.4831551274 # SOLV-2532-TIP3-H1-HT + 8027 2532 18 0.417 22.2185917725 22.3754007228 11.2747851394 # SOLV-2532-TIP3-H2-HT + 8028 2533 60 -0.834 15.7403018684 22.5445279547 -3.4548135429 # SOLV-2533-TIP3-OH2-OT + 8029 2533 18 0.417 15.9935046679 23.3862509005 -3.0148533173 # SOLV-2533-TIP3-H1-HT + 8030 2533 18 0.417 14.8332101279 22.4673976700 -3.0889217841 # SOLV-2533-TIP3-H2-HT + 8031 2534 60 -0.834 16.0603266523 17.7262860769 9.1708421226 # SOLV-2534-TIP3-OH2-OT + 8032 2534 18 0.417 15.1324250511 17.9976948447 8.9994152551 # SOLV-2534-TIP3-H1-HT + 8033 2534 18 0.417 15.9263175559 16.9265518297 9.6983796397 # SOLV-2534-TIP3-H2-HT + 8034 2535 60 -0.834 22.9111583546 18.6825791028 0.6494884327 # SOLV-2535-TIP3-OH2-OT + 8035 2535 18 0.417 23.7671385013 18.4187818322 1.0621020548 # SOLV-2535-TIP3-H1-HT + 8036 2535 18 0.417 22.3217199638 18.3732985274 1.3628014183 # SOLV-2535-TIP3-H2-HT + 8037 2536 60 -0.834 22.9964005538 19.3703871625 9.4091030358 # SOLV-2536-TIP3-OH2-OT + 8038 2536 18 0.417 22.9581605688 20.3237194703 9.4528994150 # SOLV-2536-TIP3-H1-HT + 8039 2536 18 0.417 23.7419352792 19.1557981391 10.0106733944 # SOLV-2536-TIP3-H2-HT + 8040 2537 60 -0.834 19.6588572361 16.9217205315 -2.0655732344 # SOLV-2537-TIP3-OH2-OT + 8041 2537 18 0.417 19.5839947846 17.7387450477 -1.5422227845 # SOLV-2537-TIP3-H1-HT + 8042 2537 18 0.417 20.6028482324 16.7253552758 -1.9737100273 # SOLV-2537-TIP3-H2-HT + 8043 2538 60 -0.834 15.8940629177 19.7943333310 -3.8079116251 # SOLV-2538-TIP3-OH2-OT + 8044 2538 18 0.417 16.0895129638 20.7235013616 -3.5796966145 # SOLV-2538-TIP3-H1-HT + 8045 2538 18 0.417 15.2035255695 19.8919603756 -4.4677091258 # SOLV-2538-TIP3-H2-HT + 8046 2539 60 -0.834 16.5242477257 14.7671583799 4.6728726067 # SOLV-2539-TIP3-OH2-OT + 8047 2539 18 0.417 16.6509729699 14.6374366825 3.7123483055 # SOLV-2539-TIP3-H1-HT + 8048 2539 18 0.417 16.3605175274 13.8582244089 4.9836140345 # SOLV-2539-TIP3-H2-HT + 8049 2540 60 -0.834 16.1833357876 22.5991268734 12.7415229031 # SOLV-2540-TIP3-OH2-OT + 8050 2540 18 0.417 16.6375966341 21.7693470488 12.5699584217 # SOLV-2540-TIP3-H1-HT + 8051 2540 18 0.417 16.0384300146 22.5825201474 13.7092125300 # SOLV-2540-TIP3-H2-HT + 8052 2541 60 -0.834 20.1133507416 23.4446785549 -2.5543833623 # SOLV-2541-TIP3-OH2-OT + 8053 2541 18 0.417 19.9852577340 23.0493184888 -1.6846474508 # SOLV-2541-TIP3-H1-HT + 8054 2541 18 0.417 20.7018376429 22.8130416766 -3.0015036281 # SOLV-2541-TIP3-H2-HT + 8055 2542 60 -0.834 19.9668703717 21.4105094780 9.9985191109 # SOLV-2542-TIP3-OH2-OT + 8056 2542 18 0.417 19.1656959407 21.9801230048 9.9511301944 # SOLV-2542-TIP3-H1-HT + 8057 2542 18 0.417 20.4343539705 21.6749394565 9.1956068035 # SOLV-2542-TIP3-H2-HT + 8058 2543 60 -0.834 21.5550667598 21.5969314563 -4.1189633822 # SOLV-2543-TIP3-OH2-OT + 8059 2543 18 0.417 21.5033159771 21.7889009666 -5.0858290460 # SOLV-2543-TIP3-H1-HT + 8060 2543 18 0.417 22.4835207891 21.3651900428 -4.0425364982 # SOLV-2543-TIP3-H2-HT + 8061 2544 60 -0.834 20.3234713163 18.7707712798 10.9568686112 # SOLV-2544-TIP3-OH2-OT + 8062 2544 18 0.417 20.5143682351 18.1086952658 10.2588289440 # SOLV-2544-TIP3-H1-HT + 8063 2544 18 0.417 20.2347528850 19.5853565234 10.4231307211 # SOLV-2544-TIP3-H2-HT + 8064 2545 60 -0.834 20.6795559879 16.9803117629 8.7426828489 # SOLV-2545-TIP3-OH2-OT + 8065 2545 18 0.417 21.1508005306 17.4192633531 8.0089715652 # SOLV-2545-TIP3-H1-HT + 8066 2545 18 0.417 19.7767796872 16.8918833060 8.3554584372 # SOLV-2545-TIP3-H2-HT + 8067 2546 60 -0.834 22.7766985540 22.3244509496 9.1571997510 # SOLV-2546-TIP3-OH2-OT + 8068 2546 18 0.417 22.9093921667 22.0892356736 8.2231462498 # SOLV-2546-TIP3-H1-HT + 8069 2546 18 0.417 22.2976923309 23.1801008397 9.0543152144 # SOLV-2546-TIP3-H2-HT + 8070 2547 60 -0.834 18.7261716139 19.3786939045 13.1048979485 # SOLV-2547-TIP3-OH2-OT + 8071 2547 18 0.417 17.9524841623 18.8034114321 12.9293176271 # SOLV-2547-TIP3-H1-HT + 8072 2547 18 0.417 19.2461309697 19.2473726941 12.2792273779 # SOLV-2547-TIP3-H2-HT + 8073 2548 60 -0.834 21.5686218183 14.3949572689 9.0412328287 # SOLV-2548-TIP3-OH2-OT + 8074 2548 18 0.417 21.2197009905 15.3114801453 8.9627720044 # SOLV-2548-TIP3-H1-HT + 8075 2548 18 0.417 20.9683330155 13.9191858655 8.4362494655 # SOLV-2548-TIP3-H2-HT + 8076 2549 60 -0.834 22.6402909620 18.6011969064 12.5862474826 # SOLV-2549-TIP3-OH2-OT + 8077 2549 18 0.417 22.1246372438 18.3274767375 13.3636782350 # SOLV-2549-TIP3-H1-HT + 8078 2549 18 0.417 21.9197882591 18.7038545360 11.9339151145 # SOLV-2549-TIP3-H2-HT + 8079 2550 60 -0.834 16.7284743961 17.4522853218 12.7988768894 # SOLV-2550-TIP3-OH2-OT + 8080 2550 18 0.417 16.7253357473 16.6488496089 12.2391597219 # SOLV-2550-TIP3-H1-HT + 8081 2550 18 0.417 16.8141097989 17.0476747028 13.6883666484 # SOLV-2550-TIP3-H2-HT + 8082 2551 60 -0.834 21.4112521181 13.7770126582 11.7338816686 # SOLV-2551-TIP3-OH2-OT + 8083 2551 18 0.417 22.2065103182 13.2336905470 11.6987098379 # SOLV-2551-TIP3-H1-HT + 8084 2551 18 0.417 21.3444366095 14.0432728907 10.7908190809 # SOLV-2551-TIP3-H2-HT + 8085 2552 60 -0.834 21.8866052862 15.2792670578 13.9860968402 # SOLV-2552-TIP3-OH2-OT + 8086 2552 18 0.417 21.7432443495 14.8397313940 13.1221680235 # SOLV-2552-TIP3-H1-HT + 8087 2552 18 0.417 21.3451762431 16.0912811339 13.8810325302 # SOLV-2552-TIP3-H2-HT + 8088 2553 60 -0.834 14.3866690598 22.5898459079 6.0568396090 # SOLV-2553-TIP3-OH2-OT + 8089 2553 18 0.417 14.4876097320 22.7998461894 5.1063253566 # SOLV-2553-TIP3-H1-HT + 8090 2553 18 0.417 15.3328556254 22.5470688273 6.3286938716 # SOLV-2553-TIP3-H2-HT + 8091 2554 60 -0.834 14.3465625511 18.6535529353 12.0629139509 # SOLV-2554-TIP3-OH2-OT + 8092 2554 18 0.417 15.2532111512 18.3462991682 12.2718028551 # SOLV-2554-TIP3-H1-HT + 8093 2554 18 0.417 13.8741221331 17.7982227979 12.0663330180 # SOLV-2554-TIP3-H2-HT + 8094 2555 60 -0.834 15.3041719492 17.1497953592 5.0512973318 # SOLV-2555-TIP3-OH2-OT + 8095 2555 18 0.417 15.7059925307 16.2538607296 4.9608395758 # SOLV-2555-TIP3-H1-HT + 8096 2555 18 0.417 16.0954692839 17.6703210128 5.2691520803 # SOLV-2555-TIP3-H2-HT + 8097 2556 60 -0.834 13.5986074282 20.0110096240 5.6380925105 # SOLV-2556-TIP3-OH2-OT + 8098 2556 18 0.417 14.3743197625 19.7337224800 5.1216216873 # SOLV-2556-TIP3-H1-HT + 8099 2556 18 0.417 13.8103740070 20.9529812620 5.7870600614 # SOLV-2556-TIP3-H2-HT + 8100 2557 60 -0.834 14.2654493923 16.5678420324 0.1992178941 # SOLV-2557-TIP3-OH2-OT + 8101 2557 18 0.417 13.3724634143 16.2649997656 -0.0248489058 # SOLV-2557-TIP3-H1-HT + 8102 2557 18 0.417 14.5698500378 16.9296253636 -0.6548657850 # SOLV-2557-TIP3-H2-HT + 8103 2558 60 -0.834 14.2598345870 14.8390625434 8.1653332403 # SOLV-2558-TIP3-OH2-OT + 8104 2558 18 0.417 13.5126411876 14.7797929179 8.7790631352 # SOLV-2558-TIP3-H1-HT + 8105 2558 18 0.417 13.9113475968 15.4899997314 7.5210695012 # SOLV-2558-TIP3-H2-HT + 8106 2559 60 -0.834 16.6281322134 14.3806738699 1.9002213504 # SOLV-2559-TIP3-OH2-OT + 8107 2559 18 0.417 15.6916407488 14.2724778850 1.6188547408 # SOLV-2559-TIP3-H1-HT + 8108 2559 18 0.417 16.9413856329 13.4593305457 1.7937482631 # SOLV-2559-TIP3-H2-HT + 8109 2560 60 -0.834 21.2085136010 14.3607416514 2.0695539426 # SOLV-2560-TIP3-OH2-OT + 8110 2560 18 0.417 21.4746237738 15.2960307127 2.0524557833 # SOLV-2560-TIP3-H1-HT + 8111 2560 18 0.417 21.1236277608 14.2618526631 3.0476646630 # SOLV-2560-TIP3-H2-HT + 8112 2561 60 -0.834 22.2472914359 16.5029478631 -0.9526568291 # SOLV-2561-TIP3-OH2-OT + 8113 2561 18 0.417 21.6889608472 15.9553094074 -0.3792418055 # SOLV-2561-TIP3-H1-HT + 8114 2561 18 0.417 22.3853164315 17.3066291795 -0.4058826062 # SOLV-2561-TIP3-H2-HT + 8115 2562 60 -0.834 16.4995355289 14.9779253210 11.4968454132 # SOLV-2562-TIP3-OH2-OT + 8116 2562 18 0.417 15.9533284256 14.2019866431 11.7386848393 # SOLV-2562-TIP3-H1-HT + 8117 2562 18 0.417 17.3338297025 14.7597429249 11.9604944162 # SOLV-2562-TIP3-H2-HT + 8118 2563 60 -0.834 18.6192099579 14.2813726152 13.1272612857 # SOLV-2563-TIP3-OH2-OT + 8119 2563 18 0.417 19.4956560867 14.0235133338 12.7891144202 # SOLV-2563-TIP3-H1-HT + 8120 2563 18 0.417 18.2771370630 13.4435112169 13.4891809460 # SOLV-2563-TIP3-H2-HT + 8121 2564 60 -0.834 -11.8131209744 -13.8764580700 20.6236630508 # SOLV-2564-TIP3-OH2-OT + 8122 2564 18 0.417 -12.0054306693 -12.9370584054 20.4039190980 # SOLV-2564-TIP3-H1-HT + 8123 2564 18 0.417 -12.5083687316 -14.3085694501 20.0961481823 # SOLV-2564-TIP3-H2-HT + 8124 2565 60 -0.834 -9.4716107785 -11.7958086821 22.8102122156 # SOLV-2565-TIP3-OH2-OT + 8125 2565 18 0.417 -10.2511609443 -12.3631374965 22.8577928548 # SOLV-2565-TIP3-H1-HT + 8126 2565 18 0.417 -9.4946958571 -11.3828264335 23.6928044724 # SOLV-2565-TIP3-H2-HT + 8127 2566 60 -0.834 -22.9707009166 -17.0037587723 19.5651530872 # SOLV-2566-TIP3-OH2-OT + 8128 2566 18 0.417 -22.8257137953 -16.2053536916 20.1247505375 # SOLV-2566-TIP3-H1-HT + 8129 2566 18 0.417 -23.9238815547 -16.9667605533 19.4267112492 # SOLV-2566-TIP3-H2-HT + 8130 2567 60 -0.834 -22.5590556703 -15.2134776258 21.5261121977 # SOLV-2567-TIP3-OH2-OT + 8131 2567 18 0.417 -22.3255719931 -15.9983923644 22.0507045991 # SOLV-2567-TIP3-H1-HT + 8132 2567 18 0.417 -21.9211214009 -14.5586737304 21.9198155996 # SOLV-2567-TIP3-H2-HT + 8133 2568 60 -0.834 -12.1486987097 -6.3698927668 22.6753986591 # SOLV-2568-TIP3-OH2-OT + 8134 2568 18 0.417 -11.7028150943 -7.0694365468 22.1619003750 # SOLV-2568-TIP3-H1-HT + 8135 2568 18 0.417 -12.6288150231 -6.9095852335 23.3343706726 # SOLV-2568-TIP3-H2-HT + 8136 2569 60 -0.834 -18.0842661080 -19.8542816547 22.2356353285 # SOLV-2569-TIP3-OH2-OT + 8137 2569 18 0.417 -18.1285476073 -18.9612709568 21.8396565311 # SOLV-2569-TIP3-H1-HT + 8138 2569 18 0.417 -18.6476211867 -20.3365698439 21.5982918700 # SOLV-2569-TIP3-H2-HT + 8139 2570 60 -0.834 -10.4633590898 -19.4898209577 20.2900265669 # SOLV-2570-TIP3-OH2-OT + 8140 2570 18 0.417 -9.9727944673 -19.9476435421 21.0167332678 # SOLV-2570-TIP3-H1-HT + 8141 2570 18 0.417 -9.7262016170 -19.0762321328 19.8089293571 # SOLV-2570-TIP3-H2-HT + 8142 2571 60 -0.834 -22.0070522990 -17.6356861068 22.6947850600 # SOLV-2571-TIP3-OH2-OT + 8143 2571 18 0.417 -21.2379706707 -17.9817592082 23.1731676670 # SOLV-2571-TIP3-H1-HT + 8144 2571 18 0.417 -21.8060352032 -17.9750618636 21.7980113676 # SOLV-2571-TIP3-H2-HT + 8145 2572 60 -0.834 -16.5835384881 -16.1631843903 22.2982550707 # SOLV-2572-TIP3-OH2-OT + 8146 2572 18 0.417 -15.7839162286 -16.7183694778 22.4306088815 # SOLV-2572-TIP3-H1-HT + 8147 2572 18 0.417 -17.1130111046 -16.7336968593 21.6990942236 # SOLV-2572-TIP3-H2-HT + 8148 2573 60 -0.834 -12.3152745462 -11.4281990461 19.6122808224 # SOLV-2573-TIP3-OH2-OT + 8149 2573 18 0.417 -12.4291982132 -11.2851384518 18.6592163866 # SOLV-2573-TIP3-H1-HT + 8150 2573 18 0.417 -12.7726072655 -10.6315233608 19.9698061735 # SOLV-2573-TIP3-H2-HT + 8151 2574 60 -0.834 -9.2153499343 -20.6593121687 22.3422801924 # SOLV-2574-TIP3-OH2-OT + 8152 2574 18 0.417 -9.7392744297 -21.4721062769 22.4858134985 # SOLV-2574-TIP3-H1-HT + 8153 2574 18 0.417 -8.7472652807 -20.5583430852 23.1948521182 # SOLV-2574-TIP3-H2-HT + 8154 2575 60 -0.834 -22.4530018536 -11.5453572421 17.9993795180 # SOLV-2575-TIP3-OH2-OT + 8155 2575 18 0.417 -23.4202346121 -11.4993938140 18.0109986887 # SOLV-2575-TIP3-H1-HT + 8156 2575 18 0.417 -22.1959777841 -10.7454670943 18.4920092211 # SOLV-2575-TIP3-H2-HT + 8157 2576 60 -0.834 -15.8099174425 -23.6253327418 23.4088303235 # SOLV-2576-TIP3-OH2-OT + 8158 2576 18 0.417 -16.0918657932 -24.5509258010 23.3267945789 # SOLV-2576-TIP3-H1-HT + 8159 2576 18 0.417 -16.2434334353 -23.3569892492 24.2361887279 # SOLV-2576-TIP3-H2-HT + 8160 2577 60 -0.834 -10.7760519873 -8.1246690696 20.9374913305 # SOLV-2577-TIP3-OH2-OT + 8161 2577 18 0.417 -10.2856387031 -8.9680787965 20.7994474295 # SOLV-2577-TIP3-H1-HT + 8162 2577 18 0.417 -10.0114010179 -7.5017403270 20.9770775203 # SOLV-2577-TIP3-H2-HT + 8163 2578 60 -0.834 -9.4555360953 -10.4589941076 20.3449603551 # SOLV-2578-TIP3-OH2-OT + 8164 2578 18 0.417 -9.9813659896 -11.1043025807 19.8534324456 # SOLV-2578-TIP3-H1-HT + 8165 2578 18 0.417 -9.3116295739 -10.9249921194 21.1942599843 # SOLV-2578-TIP3-H2-HT + 8166 2579 60 -0.834 -13.2798971858 -14.7998028069 18.4476578422 # SOLV-2579-TIP3-OH2-OT + 8167 2579 18 0.417 -13.9563862762 -14.1519888142 18.1588445279 # SOLV-2579-TIP3-H1-HT + 8168 2579 18 0.417 -12.6316689287 -14.7420302009 17.7234659212 # SOLV-2579-TIP3-H2-HT + 8169 2580 60 -0.834 -13.1981585480 -16.0845692053 15.0327170739 # SOLV-2580-TIP3-OH2-OT + 8170 2580 18 0.417 -12.5893767667 -15.9015237710 15.7726012634 # SOLV-2580-TIP3-H1-HT + 8171 2580 18 0.417 -12.6498436874 -16.6990772937 14.5031239883 # SOLV-2580-TIP3-H2-HT + 8172 2581 60 -0.834 -9.7236620912 -14.6239457384 19.0674996546 # SOLV-2581-TIP3-OH2-OT + 8173 2581 18 0.417 -10.4125517001 -14.3535396808 19.7199487438 # SOLV-2581-TIP3-H1-HT + 8174 2581 18 0.417 -9.1280097939 -15.1429978320 19.6460047100 # SOLV-2581-TIP3-H2-HT + 8175 2582 60 -0.834 -18.1396134473 -14.0817015781 21.3083978312 # SOLV-2582-TIP3-OH2-OT + 8176 2582 18 0.417 -18.4007767532 -14.4119914002 20.4220371531 # SOLV-2582-TIP3-H1-HT + 8177 2582 18 0.417 -17.5491296488 -14.7988053458 21.6246131885 # SOLV-2582-TIP3-H2-HT + 8178 2583 60 -0.834 -17.5513273977 -10.4020401570 23.2914285183 # SOLV-2583-TIP3-OH2-OT + 8179 2583 18 0.417 -17.5975427251 -10.3926880032 22.3203011969 # SOLV-2583-TIP3-H1-HT + 8180 2583 18 0.417 -17.7155166918 -11.3702790613 23.4637188612 # SOLV-2583-TIP3-H2-HT + 8181 2584 60 -0.834 -11.0905001214 -15.3501878951 16.7853446145 # SOLV-2584-TIP3-OH2-OT + 8182 2584 18 0.417 -10.5400432166 -15.0021418422 17.5230518505 # SOLV-2584-TIP3-H1-HT + 8183 2584 18 0.417 -10.5659887201 -15.0440765855 16.0048297728 # SOLV-2584-TIP3-H2-HT + 8184 2585 60 -0.834 -13.2543606290 -8.9721412003 20.2998682541 # SOLV-2585-TIP3-OH2-OT + 8185 2585 18 0.417 -12.3696546781 -8.6694172084 20.5956781339 # SOLV-2585-TIP3-H1-HT + 8186 2585 18 0.417 -13.6272716636 -8.1559029623 19.9460319688 # SOLV-2585-TIP3-H2-HT + 8187 2586 60 -0.834 -7.6528194706 -23.6486725757 16.0808066360 # SOLV-2586-TIP3-OH2-OT + 8188 2586 18 0.417 -8.2862302894 -23.2992533917 16.7441567970 # SOLV-2586-TIP3-H1-HT + 8189 2586 18 0.417 -7.1366420857 -22.8405933644 15.8726075413 # SOLV-2586-TIP3-H2-HT + 8190 2587 60 -0.834 -19.0335670794 -14.7884950459 18.6817828018 # SOLV-2587-TIP3-OH2-OT + 8191 2587 18 0.417 -19.5888754780 -14.1720278179 18.1609852422 # SOLV-2587-TIP3-H1-HT + 8192 2587 18 0.417 -19.6252597259 -15.5434003741 18.7813952668 # SOLV-2587-TIP3-H2-HT + 8193 2588 60 -0.834 -6.1043028692 -9.3886140325 15.2206204296 # SOLV-2588-TIP3-OH2-OT + 8194 2588 18 0.417 -5.8786634037 -8.4366105052 15.2960594081 # SOLV-2588-TIP3-H1-HT + 8195 2588 18 0.417 -5.2106403804 -9.7930968994 15.2106454036 # SOLV-2588-TIP3-H2-HT + 8196 2589 60 -0.834 -13.5065402391 -6.0576054581 18.7946519334 # SOLV-2589-TIP3-OH2-OT + 8197 2589 18 0.417 -13.8219539454 -5.9477796465 17.8825109023 # SOLV-2589-TIP3-H1-HT + 8198 2589 18 0.417 -13.8027848975 -5.2270271601 19.2134067920 # SOLV-2589-TIP3-H2-HT + 8199 2590 60 -0.834 -20.0082163642 -7.0409569486 20.8529921556 # SOLV-2590-TIP3-OH2-OT + 8200 2590 18 0.417 -19.7712221409 -7.3760972081 21.7471243720 # SOLV-2590-TIP3-H1-HT + 8201 2590 18 0.417 -20.8182109219 -7.5527360551 20.6873511479 # SOLV-2590-TIP3-H2-HT + 8202 2591 60 -0.834 -10.7821472610 -6.5330568606 15.6064954993 # SOLV-2591-TIP3-OH2-OT + 8203 2591 18 0.417 -10.2704381175 -7.2877492757 15.2388198418 # SOLV-2591-TIP3-H1-HT + 8204 2591 18 0.417 -10.6471945755 -6.6594201741 16.5706872503 # SOLV-2591-TIP3-H2-HT + 8205 2592 60 -0.834 -10.8748019784 -6.6464572039 18.3826778176 # SOLV-2592-TIP3-OH2-OT + 8206 2592 18 0.417 -11.8253744175 -6.5183410568 18.5980821238 # SOLV-2592-TIP3-H1-HT + 8207 2592 18 0.417 -10.5947504026 -7.1897977957 19.1399001338 # SOLV-2592-TIP3-H2-HT + 8208 2593 60 -0.834 -9.5604721615 -14.7966565985 14.6205601913 # SOLV-2593-TIP3-OH2-OT + 8209 2593 18 0.417 -9.7131749493 -14.6266586575 13.6720016453 # SOLV-2593-TIP3-H1-HT + 8210 2593 18 0.417 -8.6217968066 -14.5358267204 14.7050900163 # SOLV-2593-TIP3-H2-HT + 8211 2594 60 -0.834 -13.9434423996 -20.6674026552 15.4787293870 # SOLV-2594-TIP3-OH2-OT + 8212 2594 18 0.417 -14.5327220959 -20.8247474191 16.2415874398 # SOLV-2594-TIP3-H1-HT + 8213 2594 18 0.417 -14.3443491459 -21.2771171609 14.8240620874 # SOLV-2594-TIP3-H2-HT + 8214 2595 60 -0.834 -18.1973438305 -17.6315574065 20.6540493581 # SOLV-2595-TIP3-OH2-OT + 8215 2595 18 0.417 -19.1660085686 -17.7754194135 20.5592526326 # SOLV-2595-TIP3-H1-HT + 8216 2595 18 0.417 -17.9046980893 -17.9435776647 19.7676688851 # SOLV-2595-TIP3-H2-HT + 8217 2596 60 -0.834 -12.7403098135 -17.2570314214 19.5188691253 # SOLV-2596-TIP3-OH2-OT + 8218 2596 18 0.417 -12.9727137852 -16.3804915390 19.1393172154 # SOLV-2596-TIP3-H1-HT + 8219 2596 18 0.417 -12.0465143390 -17.5667768297 18.9035049907 # SOLV-2596-TIP3-H2-HT + 8220 2597 60 -0.834 -11.8141073360 -17.7400324554 22.0543785526 # SOLV-2597-TIP3-OH2-OT + 8221 2597 18 0.417 -12.2100942108 -17.2756851100 21.2871678089 # SOLV-2597-TIP3-H1-HT + 8222 2597 18 0.417 -11.4283145473 -18.4977522502 21.5728419004 # SOLV-2597-TIP3-H2-HT + 8223 2598 60 -0.834 -17.1769914789 -20.2667472872 14.1510911628 # SOLV-2598-TIP3-OH2-OT + 8224 2598 18 0.417 -17.5657476588 -20.3761960033 15.0436635894 # SOLV-2598-TIP3-H1-HT + 8225 2598 18 0.417 -17.7608434902 -19.5631245468 13.7978325068 # SOLV-2598-TIP3-H2-HT + 8226 2599 60 -0.834 -23.3517181408 -20.2491130328 21.2016645290 # SOLV-2599-TIP3-OH2-OT + 8227 2599 18 0.417 -22.7987067315 -20.3692773743 22.0033252684 # SOLV-2599-TIP3-H1-HT + 8228 2599 18 0.417 -22.9285241258 -20.8362204584 20.5567281710 # SOLV-2599-TIP3-H2-HT + 8229 2600 60 -0.834 -22.3555858176 -19.5058800281 17.2907066521 # SOLV-2600-TIP3-OH2-OT + 8230 2600 18 0.417 -21.8452347744 -18.8913608973 16.7230135710 # SOLV-2600-TIP3-H1-HT + 8231 2600 18 0.417 -23.1193719826 -19.6504241242 16.7111087479 # SOLV-2600-TIP3-H2-HT + 8232 2601 60 -0.834 -15.3980542938 -20.2065529519 21.5305773187 # SOLV-2601-TIP3-OH2-OT + 8233 2601 18 0.417 -16.3150973606 -20.1384562121 21.8673810358 # SOLV-2601-TIP3-H1-HT + 8234 2601 18 0.417 -14.9564758156 -20.6017059630 22.3150469256 # SOLV-2601-TIP3-H2-HT + 8235 2602 60 -0.834 -20.7561847224 -18.4047830866 20.2964166344 # SOLV-2602-TIP3-OH2-OT + 8236 2602 18 0.417 -21.5413755846 -18.1199845452 19.7799698754 # SOLV-2602-TIP3-H1-HT + 8237 2602 18 0.417 -20.5237678460 -19.2649666850 19.8884151774 # SOLV-2602-TIP3-H2-HT + 8238 2603 60 -0.834 -17.4792798510 -18.5163245250 18.1833226522 # SOLV-2603-TIP3-OH2-OT + 8239 2603 18 0.417 -16.5056719821 -18.4902177976 18.2032459615 # SOLV-2603-TIP3-H1-HT + 8240 2603 18 0.417 -17.6944044646 -18.0132330832 17.3627634789 # SOLV-2603-TIP3-H2-HT + 8241 2604 60 -0.834 -18.0674683576 -17.4189494307 15.7684150343 # SOLV-2604-TIP3-OH2-OT + 8242 2604 18 0.417 -18.6156180095 -17.6806585673 15.0053136205 # SOLV-2604-TIP3-H1-HT + 8243 2604 18 0.417 -17.3160204990 -16.9831953434 15.3155812950 # SOLV-2604-TIP3-H2-HT + 8244 2605 60 -0.834 -14.4213472192 -17.6467350405 23.1178015316 # SOLV-2605-TIP3-OH2-OT + 8245 2605 18 0.417 -13.5118484275 -17.7683909998 22.7834669925 # SOLV-2605-TIP3-H1-HT + 8246 2605 18 0.417 -14.5243257187 -18.4005475681 23.7134374954 # SOLV-2605-TIP3-H2-HT + 8247 2606 60 -0.834 -19.5008606196 -20.8676852997 20.0241671120 # SOLV-2606-TIP3-OH2-OT + 8248 2606 18 0.417 -20.0855189195 -21.6236776326 20.2616608079 # SOLV-2606-TIP3-H1-HT + 8249 2606 18 0.417 -18.8321723872 -21.3042817043 19.4841746655 # SOLV-2606-TIP3-H2-HT + 8250 2607 60 -0.834 -15.1409123422 -12.8965798950 17.6127024061 # SOLV-2607-TIP3-OH2-OT + 8251 2607 18 0.417 -15.8977205952 -13.2940390152 17.1310861700 # SOLV-2607-TIP3-H1-HT + 8252 2607 18 0.417 -15.5541015499 -12.7044404160 18.4882892703 # SOLV-2607-TIP3-H2-HT + 8253 2608 60 -0.834 -11.3816369104 -20.0077359296 15.8421657766 # SOLV-2608-TIP3-OH2-OT + 8254 2608 18 0.417 -12.3534837233 -20.0958864875 15.6846982574 # SOLV-2608-TIP3-H1-HT + 8255 2608 18 0.417 -11.3155571932 -19.1702860852 16.3428167234 # SOLV-2608-TIP3-H2-HT + 8256 2609 60 -0.834 -10.7834800249 -17.9616282076 17.6133273761 # SOLV-2609-TIP3-OH2-OT + 8257 2609 18 0.417 -9.8584275206 -18.0666477580 17.9020521670 # SOLV-2609-TIP3-H1-HT + 8258 2609 18 0.417 -10.7885965256 -17.0530053364 17.2489291736 # SOLV-2609-TIP3-H2-HT + 8259 2610 60 -0.834 -20.5379937132 -13.8699932243 22.7171860551 # SOLV-2610-TIP3-OH2-OT + 8260 2610 18 0.417 -19.7099908070 -13.8681395660 22.1978866704 # SOLV-2610-TIP3-H1-HT + 8261 2610 18 0.417 -20.2146129796 -13.8210930742 23.6195243045 # SOLV-2610-TIP3-H2-HT + 8262 2611 60 -0.834 -13.0487672004 -11.3062041033 16.8124486075 # SOLV-2611-TIP3-OH2-OT + 8263 2611 18 0.417 -13.4533074866 -10.4134132640 16.9341181162 # SOLV-2611-TIP3-H1-HT + 8264 2611 18 0.417 -13.8007621579 -11.8901181600 17.0519045784 # SOLV-2611-TIP3-H2-HT + 8265 2612 60 -0.834 -5.9310935521 -17.5694635369 17.1768467545 # SOLV-2612-TIP3-OH2-OT + 8266 2612 18 0.417 -6.3915964610 -17.7830012927 16.3296853993 # SOLV-2612-TIP3-H1-HT + 8267 2612 18 0.417 -5.7887171215 -16.6074383623 17.0120263711 # SOLV-2612-TIP3-H2-HT + 8268 2613 60 -0.834 -7.3201323988 -9.0214807755 17.7611723116 # SOLV-2613-TIP3-OH2-OT + 8269 2613 18 0.417 -7.8906158499 -9.7357058643 18.0780218892 # SOLV-2613-TIP3-H1-HT + 8270 2613 18 0.417 -7.0501161543 -9.3293117828 16.8776827766 # SOLV-2613-TIP3-H2-HT + 8271 2614 60 -0.834 -17.6836022751 -9.8333191884 20.5561786103 # SOLV-2614-TIP3-OH2-OT + 8272 2614 18 0.417 -17.2926720275 -8.9693551089 20.3100222250 # SOLV-2614-TIP3-H1-HT + 8273 2614 18 0.417 -18.5614328674 -9.7442090789 20.1708026922 # SOLV-2614-TIP3-H2-HT + 8274 2615 60 -0.834 -21.8760319256 -15.1246085693 15.4126709131 # SOLV-2615-TIP3-OH2-OT + 8275 2615 18 0.417 -21.1811281150 -14.5919434297 15.8586220002 # SOLV-2615-TIP3-H1-HT + 8276 2615 18 0.417 -22.6513809662 -14.7753255698 15.8695001449 # SOLV-2615-TIP3-H2-HT + 8277 2616 60 -0.834 -16.4632461731 -12.2716807707 19.9569455589 # SOLV-2616-TIP3-OH2-OT + 8278 2616 18 0.417 -16.7706579719 -11.3799317506 20.2117544889 # SOLV-2616-TIP3-H1-HT + 8279 2616 18 0.417 -17.0072097113 -12.8343844842 20.5397143460 # SOLV-2616-TIP3-H2-HT + 8280 2617 60 -0.834 -17.5030067556 -7.1203468464 19.7647329463 # SOLV-2617-TIP3-OH2-OT + 8281 2617 18 0.417 -18.4291236089 -6.9829501030 20.0572298994 # SOLV-2617-TIP3-H1-HT + 8282 2617 18 0.417 -17.1080367676 -6.2514886878 20.0020858541 # SOLV-2617-TIP3-H2-HT + 8283 2618 60 -0.834 -9.7140507518 -10.9062580302 15.5795213796 # SOLV-2618-TIP3-OH2-OT + 8284 2618 18 0.417 -9.4322958324 -11.3971041918 16.3887688881 # SOLV-2618-TIP3-H1-HT + 8285 2618 18 0.417 -10.6550908248 -11.1392943138 15.5487000205 # SOLV-2618-TIP3-H2-HT + 8286 2619 60 -0.834 -5.4319921066 -6.7271778153 15.6856396579 # SOLV-2619-TIP3-OH2-OT + 8287 2619 18 0.417 -4.8710599683 -5.9645937556 15.4690660929 # SOLV-2619-TIP3-H1-HT + 8288 2619 18 0.417 -6.2366941303 -6.2530039088 15.9855443304 # SOLV-2619-TIP3-H2-HT + 8289 2620 60 -0.834 -8.8309831960 -12.3793676254 17.6754199982 # SOLV-2620-TIP3-OH2-OT + 8290 2620 18 0.417 -9.1738804346 -13.1442508036 18.1777565984 # SOLV-2620-TIP3-H1-HT + 8291 2620 18 0.417 -7.8676705877 -12.5118734824 17.7911117807 # SOLV-2620-TIP3-H2-HT + 8292 2621 60 -0.834 -15.9073250925 -9.9622885355 13.9852539523 # SOLV-2621-TIP3-OH2-OT + 8293 2621 18 0.417 -15.8843170687 -10.8388902145 13.5537185735 # SOLV-2621-TIP3-H1-HT + 8294 2621 18 0.417 -16.3816557445 -10.1710527319 14.8148279388 # SOLV-2621-TIP3-H2-HT + 8295 2622 60 -0.834 -17.1766494039 -10.2826210770 16.4304281959 # SOLV-2622-TIP3-OH2-OT + 8296 2622 18 0.417 -16.6503945987 -10.7992171321 17.0543978578 # SOLV-2622-TIP3-H1-HT + 8297 2622 18 0.417 -17.0405040165 -9.3652455488 16.7615783768 # SOLV-2622-TIP3-H2-HT + 8298 2623 60 -0.834 -20.6132668788 -13.2230100123 16.9446378296 # SOLV-2623-TIP3-OH2-OT + 8299 2623 18 0.417 -21.3201295023 -12.7097528442 17.4059477056 # SOLV-2623-TIP3-H1-HT + 8300 2623 18 0.417 -20.1914002764 -12.4786042822 16.4721684930 # SOLV-2623-TIP3-H2-HT + 8301 2624 60 -0.834 -11.7486132380 -21.1529914680 18.4679535268 # SOLV-2624-TIP3-OH2-OT + 8302 2624 18 0.417 -11.7104275837 -20.7465173489 17.5829561775 # SOLV-2624-TIP3-H1-HT + 8303 2624 18 0.417 -11.3486182859 -20.4554145716 19.0319424284 # SOLV-2624-TIP3-H2-HT + 8304 2625 60 -0.834 -14.1599117544 -8.8484888584 17.0362870267 # SOLV-2625-TIP3-OH2-OT + 8305 2625 18 0.417 -15.0613811501 -8.5073755449 17.2075965715 # SOLV-2625-TIP3-H1-HT + 8306 2625 18 0.417 -13.7165000236 -8.0189293484 16.7971155369 # SOLV-2625-TIP3-H2-HT + 8307 2626 60 -0.834 -14.8083065821 -19.0432686226 19.1364602662 # SOLV-2626-TIP3-OH2-OT + 8308 2626 18 0.417 -14.0914043045 -18.3956283934 19.3087240861 # SOLV-2626-TIP3-H1-HT + 8309 2626 18 0.417 -15.0604087373 -19.2869047820 20.0552040294 # SOLV-2626-TIP3-H2-HT + 8310 2627 60 -0.834 -13.8730299051 -22.0170537321 20.0393990418 # SOLV-2627-TIP3-OH2-OT + 8311 2627 18 0.417 -14.2370242707 -21.2319428102 20.4994086872 # SOLV-2627-TIP3-H1-HT + 8312 2627 18 0.417 -13.1860060992 -21.6183313982 19.4593618275 # SOLV-2627-TIP3-H2-HT + 8313 2628 60 -0.834 -16.6291605558 -7.7346032958 17.2788605864 # SOLV-2628-TIP3-OH2-OT + 8314 2628 18 0.417 -16.6401720356 -6.8742942052 16.8051177210 # SOLV-2628-TIP3-H1-HT + 8315 2628 18 0.417 -16.9503272470 -7.4613832652 18.1688123864 # SOLV-2628-TIP3-H2-HT + 8316 2629 60 -0.834 -18.1173284165 -20.7969283299 16.7022832960 # SOLV-2629-TIP3-OH2-OT + 8317 2629 18 0.417 -18.2030591634 -20.0104045235 17.2769099377 # SOLV-2629-TIP3-H1-HT + 8318 2629 18 0.417 -17.2280215707 -21.1058171646 16.9784917564 # SOLV-2629-TIP3-H2-HT + 8319 2630 60 -0.834 -9.4492123809 -16.7379990895 23.1208475248 # SOLV-2630-TIP3-OH2-OT + 8320 2630 18 0.417 -10.3494832451 -17.0365594454 22.8617933619 # SOLV-2630-TIP3-H1-HT + 8321 2630 18 0.417 -9.2894321219 -17.2595523221 23.9199149685 # SOLV-2630-TIP3-H2-HT + 8322 2631 60 -0.834 -19.7588074446 -10.9208892292 15.6258091502 # SOLV-2631-TIP3-OH2-OT + 8323 2631 18 0.417 -18.9440467473 -10.5394535365 16.0124526086 # SOLV-2631-TIP3-H1-HT + 8324 2631 18 0.417 -19.3520009363 -11.4651637750 14.9217221796 # SOLV-2631-TIP3-H2-HT + 8325 2632 60 -0.834 -21.6917951419 -17.8744287054 15.2166344980 # SOLV-2632-TIP3-OH2-OT + 8326 2632 18 0.417 -21.7289913888 -16.9018651651 15.2997292589 # SOLV-2632-TIP3-H1-HT + 8327 2632 18 0.417 -22.1580843109 -18.0523380369 14.3950961434 # SOLV-2632-TIP3-H2-HT + 8328 2633 60 -0.834 -20.8760827098 -23.1317989655 23.5816841899 # SOLV-2633-TIP3-OH2-OT + 8329 2633 18 0.417 -20.7175271730 -23.0380745603 22.6208369594 # SOLV-2633-TIP3-H1-HT + 8330 2633 18 0.417 -21.4204420991 -23.9303557640 23.6033341457 # SOLV-2633-TIP3-H2-HT + 8331 2634 60 -0.834 -21.8781943743 -9.1265333461 19.4634112256 # SOLV-2634-TIP3-OH2-OT + 8332 2634 18 0.417 -22.6343280743 -8.6713514169 19.8481185765 # SOLV-2634-TIP3-H1-HT + 8333 2634 18 0.417 -21.6437962912 -8.5395038878 18.7196767310 # SOLV-2634-TIP3-H2-HT + 8334 2635 60 -0.834 -13.8221961355 -8.1894888363 13.8846529148 # SOLV-2635-TIP3-OH2-OT + 8335 2635 18 0.417 -14.5461545876 -8.8461187100 14.0171321108 # SOLV-2635-TIP3-H1-HT + 8336 2635 18 0.417 -13.0743829909 -8.7758944397 13.6736953836 # SOLV-2635-TIP3-H2-HT + 8337 2636 60 -0.834 -9.4377836323 -8.5321970588 14.2841375300 # SOLV-2636-TIP3-OH2-OT + 8338 2636 18 0.417 -9.4132326729 -9.3711985651 14.7961634861 # SOLV-2636-TIP3-H1-HT + 8339 2636 18 0.417 -8.6201016393 -8.5828951729 13.7575680262 # SOLV-2636-TIP3-H2-HT + 8340 2637 60 -0.834 -18.3779551069 -12.7466459427 14.1719975033 # SOLV-2637-TIP3-OH2-OT + 8341 2637 18 0.417 -18.0353150639 -13.2345277663 14.9521651200 # SOLV-2637-TIP3-H1-HT + 8342 2637 18 0.417 -17.5497417633 -12.6619755881 13.6532399602 # SOLV-2637-TIP3-H2-HT + 8343 2638 60 -0.834 -12.4974584521 -11.2852586876 14.1103667226 # SOLV-2638-TIP3-OH2-OT + 8344 2638 18 0.417 -12.8199511996 -11.3222306596 15.0337382147 # SOLV-2638-TIP3-H1-HT + 8345 2638 18 0.417 -12.6521169846 -12.2129016906 13.8202137464 # SOLV-2638-TIP3-H2-HT + 8346 2639 60 -0.834 -17.2613454827 -14.1680380215 16.3533857457 # SOLV-2639-TIP3-OH2-OT + 8347 2639 18 0.417 -17.7541687868 -14.5987357453 17.0752814664 # SOLV-2639-TIP3-H1-HT + 8348 2639 18 0.417 -16.8709909168 -14.9320538754 15.8776863162 # SOLV-2639-TIP3-H2-HT + 8349 2640 60 -0.834 -15.9496234879 -16.0334961822 14.7378247119 # SOLV-2640-TIP3-OH2-OT + 8350 2640 18 0.417 -15.9525845019 -15.7398985288 13.8018857156 # SOLV-2640-TIP3-H1-HT + 8351 2640 18 0.417 -14.9827707092 -16.1130103432 14.8934938985 # SOLV-2640-TIP3-H2-HT + 8352 2641 60 -0.834 -6.9531359520 -13.9776129214 14.3304356819 # SOLV-2641-TIP3-OH2-OT + 8353 2641 18 0.417 -6.9417147968 -14.1955476968 13.3769901267 # SOLV-2641-TIP3-H1-HT + 8354 2641 18 0.417 -7.0579027823 -12.9979820499 14.2702879634 # SOLV-2641-TIP3-H2-HT + 8355 2642 60 -0.834 -16.0671216426 -5.3439452587 15.9607260417 # SOLV-2642-TIP3-OH2-OT + 8356 2642 18 0.417 -15.1411172101 -5.6507248386 15.9037926170 # SOLV-2642-TIP3-H1-HT + 8357 2642 18 0.417 -16.0489878507 -4.6105181343 15.3235386558 # SOLV-2642-TIP3-H2-HT + 8358 2643 60 -0.834 -22.2405044479 -10.4249413288 14.4601397818 # SOLV-2643-TIP3-OH2-OT + 8359 2643 18 0.417 -21.4708305090 -10.5281295406 15.0654103653 # SOLV-2643-TIP3-H1-HT + 8360 2643 18 0.417 -22.4374952452 -11.3552785793 14.2356481756 # SOLV-2643-TIP3-H2-HT + 8361 2644 60 -0.834 -22.8079402729 -7.3013374182 21.7901564289 # SOLV-2644-TIP3-OH2-OT + 8362 2644 18 0.417 -23.2994821707 -8.1257379220 21.7951677254 # SOLV-2644-TIP3-H1-HT + 8363 2644 18 0.417 -22.8216143335 -7.1364027126 22.7540214309 # SOLV-2644-TIP3-H2-HT + 8364 2645 60 -0.834 -6.1487073963 -13.0041556135 18.0953241437 # SOLV-2645-TIP3-OH2-OT + 8365 2645 18 0.417 -5.3583623719 -12.4331626334 18.1845136012 # SOLV-2645-TIP3-H1-HT + 8366 2645 18 0.417 -6.0031620035 -13.6575387737 18.8169741863 # SOLV-2645-TIP3-H2-HT + 8367 2646 60 -0.834 -5.7498738377 -15.0226502491 19.9001112895 # SOLV-2646-TIP3-OH2-OT + 8368 2646 18 0.417 -6.5601628242 -15.4320019642 20.2663999879 # SOLV-2646-TIP3-H1-HT + 8369 2646 18 0.417 -5.1958358332 -14.9023304371 20.7070809965 # SOLV-2646-TIP3-H2-HT + 8370 2647 60 -0.834 -5.4960519012 -15.0064906623 16.3611251076 # SOLV-2647-TIP3-OH2-OT + 8371 2647 18 0.417 -6.0383312136 -14.7175336462 15.5904627439 # SOLV-2647-TIP3-H1-HT + 8372 2647 18 0.417 -5.7437229217 -14.2975014459 16.9932372886 # SOLV-2647-TIP3-H2-HT + 8373 2648 60 -0.834 -7.0331120672 -17.9239444315 14.7215020222 # SOLV-2648-TIP3-OH2-OT + 8374 2648 18 0.417 -7.3165673830 -17.3520567669 13.9973070393 # SOLV-2648-TIP3-H1-HT + 8375 2648 18 0.417 -7.3532165730 -18.7923426118 14.3926957398 # SOLV-2648-TIP3-H2-HT + 8376 2649 60 -0.834 -8.1360594526 -16.2831179987 20.6937960122 # SOLV-2649-TIP3-OH2-OT + 8377 2649 18 0.417 -8.1964941102 -17.1742198791 20.3034021208 # SOLV-2649-TIP3-H1-HT + 8378 2649 18 0.417 -8.5668522223 -16.4135361830 21.5670499993 # SOLV-2649-TIP3-H2-HT + 8379 2650 60 -0.834 -7.9859683947 -20.3464273435 13.8507542040 # SOLV-2650-TIP3-OH2-OT + 8380 2650 18 0.417 -7.4462095972 -20.8867258737 14.4599557368 # SOLV-2650-TIP3-H1-HT + 8381 2650 18 0.417 -8.8110268393 -20.8594917349 13.7735422848 # SOLV-2650-TIP3-H2-HT + 8382 2651 60 -0.834 -8.1933693995 -18.5421152241 18.8824569685 # SOLV-2651-TIP3-OH2-OT + 8383 2651 18 0.417 -7.8768533822 -19.4738536279 18.9434153785 # SOLV-2651-TIP3-H1-HT + 8384 2651 18 0.417 -7.4539263431 -18.1490317028 18.3825922367 # SOLV-2651-TIP3-H2-HT + 8385 2652 60 -0.834 -7.4605758869 -21.2162016935 18.9378718478 # SOLV-2652-TIP3-OH2-OT + 8386 2652 18 0.417 -7.4010337654 -21.6771650144 19.8025571967 # SOLV-2652-TIP3-H1-HT + 8387 2652 18 0.417 -8.1524227491 -21.7536494174 18.4972951140 # SOLV-2652-TIP3-H2-HT + 8388 2653 60 -0.834 -22.0511369582 -20.6262411746 23.6378650648 # SOLV-2653-TIP3-OH2-OT + 8389 2653 18 0.417 -21.5931686248 -21.4854398500 23.5892608463 # SOLV-2653-TIP3-H1-HT + 8390 2653 18 0.417 -21.8457347124 -20.3960120301 24.5594729685 # SOLV-2653-TIP3-H2-HT + 8391 2654 60 -0.834 -6.0481192636 -21.5070893865 15.5263223944 # SOLV-2654-TIP3-OH2-OT + 8392 2654 18 0.417 -5.4735296357 -22.0598740828 14.9487920569 # SOLV-2654-TIP3-H1-HT + 8393 2654 18 0.417 -5.4037620462 -20.8661696746 15.8816414955 # SOLV-2654-TIP3-H2-HT + 8394 2655 60 -0.834 -23.0892525898 -21.7214737399 18.6528568706 # SOLV-2655-TIP3-OH2-OT + 8395 2655 18 0.417 -23.9855690735 -21.7506848285 18.2867383834 # SOLV-2655-TIP3-H1-HT + 8396 2655 18 0.417 -22.7444002847 -20.8791053141 18.2689749637 # SOLV-2655-TIP3-H2-HT + 8397 2656 60 -0.834 -8.7480381647 -6.4451138836 20.7583040625 # SOLV-2656-TIP3-OH2-OT + 8398 2656 18 0.417 -7.9330989066 -6.4509927537 20.2198412811 # SOLV-2656-TIP3-H1-HT + 8399 2656 18 0.417 -8.4285001451 -6.1079104412 21.6207157033 # SOLV-2656-TIP3-H2-HT + 8400 2657 60 -0.834 -19.2953819743 -8.2505926271 23.2104604490 # SOLV-2657-TIP3-OH2-OT + 8401 2657 18 0.417 -19.7906912843 -9.0380281104 23.4548860241 # SOLV-2657-TIP3-H1-HT + 8402 2657 18 0.417 -18.3935336442 -8.6190470993 23.2240298645 # SOLV-2657-TIP3-H2-HT + 8403 2658 60 -0.834 -13.9065500981 -21.6198926052 23.2915649767 # SOLV-2658-TIP3-OH2-OT + 8404 2658 18 0.417 -14.4994624023 -22.3985556823 23.3790104232 # SOLV-2658-TIP3-H1-HT + 8405 2658 18 0.417 -13.0246699879 -22.0057692321 23.3159893990 # SOLV-2658-TIP3-H2-HT + 8406 2659 60 -0.834 -8.1001699378 -23.8262360583 23.0790085554 # SOLV-2659-TIP3-OH2-OT + 8407 2659 18 0.417 -7.4682768854 -23.4208431072 22.4503132566 # SOLV-2659-TIP3-H1-HT + 8408 2659 18 0.417 -8.9140975407 -23.3661245569 22.8254627512 # SOLV-2659-TIP3-H2-HT + 8409 2660 60 -0.834 -6.6181684058 -22.6794491612 21.0989344639 # SOLV-2660-TIP3-OH2-OT + 8410 2660 18 0.417 -6.0234077593 -23.2912355393 20.6395075489 # SOLV-2660-TIP3-H1-HT + 8411 2660 18 0.417 -6.0165629046 -21.9278817869 21.3207284450 # SOLV-2660-TIP3-H2-HT + 8412 2661 60 -0.834 -20.8578937574 -23.0379897164 20.8410804509 # SOLV-2661-TIP3-OH2-OT + 8413 2661 18 0.417 -21.6676095853 -23.5539739391 20.6859758100 # SOLV-2661-TIP3-H1-HT + 8414 2661 18 0.417 -20.1970751670 -23.7620323421 20.9288723961 # SOLV-2661-TIP3-H2-HT + 8415 2662 60 -0.834 -21.7700303399 -23.2774413272 16.7145910502 # SOLV-2662-TIP3-OH2-OT + 8416 2662 18 0.417 -21.4696789493 -22.5343718867 16.1563886791 # SOLV-2662-TIP3-H1-HT + 8417 2662 18 0.417 -22.2260213109 -22.8023625229 17.4381769000 # SOLV-2662-TIP3-H2-HT + 8418 2663 60 -0.834 -16.2862401187 -23.2060665155 20.6382189606 # SOLV-2663-TIP3-OH2-OT + 8419 2663 18 0.417 -15.4289662792 -22.8303939241 20.3839954571 # SOLV-2663-TIP3-H1-HT + 8420 2663 18 0.417 -16.1574312426 -23.3238378824 21.5948927403 # SOLV-2663-TIP3-H2-HT + 8421 2664 60 -0.834 -10.6887652156 -23.0074689081 22.4464165964 # SOLV-2664-TIP3-OH2-OT + 8422 2664 18 0.417 -11.1483701195 -23.3389873331 21.6487166747 # SOLV-2664-TIP3-H1-HT + 8423 2664 18 0.417 -10.8795921020 -23.7090858710 23.0766447428 # SOLV-2664-TIP3-H2-HT + 8424 2665 60 -0.834 -9.4789692334 -22.8006002638 17.9746573175 # SOLV-2665-TIP3-OH2-OT + 8425 2665 18 0.417 -10.3287109756 -22.3431144481 18.1378687165 # SOLV-2665-TIP3-H1-HT + 8426 2665 18 0.417 -9.6311072631 -23.6531827687 18.4369303712 # SOLV-2665-TIP3-H2-HT + 8427 2666 60 -0.834 -21.7455419002 -7.1882325521 17.2979852673 # SOLV-2666-TIP3-OH2-OT + 8428 2666 18 0.417 -22.6467677524 -7.5397798107 17.1122070300 # SOLV-2666-TIP3-H1-HT + 8429 2666 18 0.417 -21.8523695599 -6.2623829385 16.9976702539 # SOLV-2666-TIP3-H2-HT + 8430 2667 60 -0.834 -20.1865382872 -21.6266991483 15.0531490156 # SOLV-2667-TIP3-OH2-OT + 8431 2667 18 0.417 -19.7290392468 -22.3698455658 14.6236274474 # SOLV-2667-TIP3-H1-HT + 8432 2667 18 0.417 -19.5078786677 -21.3181859555 15.6955181444 # SOLV-2667-TIP3-H2-HT + 8433 2668 60 -0.834 -15.5650848432 -21.2121952592 17.6765433791 # SOLV-2668-TIP3-OH2-OT + 8434 2668 18 0.417 -15.4766333540 -21.8653853180 18.3852926839 # SOLV-2668-TIP3-H1-HT + 8435 2668 18 0.417 -15.2824057670 -20.3957880319 18.1471244057 # SOLV-2668-TIP3-H2-HT + 8436 2669 60 -0.834 -13.5259462898 -6.3646276188 15.8821672848 # SOLV-2669-TIP3-OH2-OT + 8437 2669 18 0.417 -12.5621568689 -6.2267748291 15.7713062487 # SOLV-2669-TIP3-H1-HT + 8438 2669 18 0.417 -13.6937987803 -6.9573378680 15.1119137873 # SOLV-2669-TIP3-H2-HT + 8439 2670 60 -0.834 -6.6832387541 -6.6075054825 18.8657335256 # SOLV-2670-TIP3-OH2-OT + 8440 2670 18 0.417 -6.9032691340 -7.4956364813 18.4955670926 # SOLV-2670-TIP3-H1-HT + 8441 2670 18 0.417 -6.9107687028 -6.0356638963 18.1044681791 # SOLV-2670-TIP3-H2-HT + 8442 2671 60 -0.834 -20.4849053169 -6.6227416690 14.5222984469 # SOLV-2671-TIP3-OH2-OT + 8443 2671 18 0.417 -20.7577947793 -6.9428651331 15.3972920790 # SOLV-2671-TIP3-H1-HT + 8444 2671 18 0.417 -19.6869509096 -7.1796480606 14.3571335885 # SOLV-2671-TIP3-H2-HT + 8445 2672 60 -0.834 7.0979717586 -13.8786934907 20.5051269652 # SOLV-2672-TIP3-OH2-OT + 8446 2672 18 0.417 6.9138304293 -12.9229443433 20.3694332402 # SOLV-2672-TIP3-H1-HT + 8447 2672 18 0.417 6.3671178576 -14.2557130904 19.9851518924 # SOLV-2672-TIP3-H2-HT + 8448 2673 60 -0.834 9.3683580469 -11.7868296720 22.8116480846 # SOLV-2673-TIP3-OH2-OT + 8449 2673 18 0.417 8.6290552427 -12.3963537938 22.9252673132 # SOLV-2673-TIP3-H1-HT + 8450 2673 18 0.417 9.3609215708 -11.3385724584 23.6763344378 # SOLV-2673-TIP3-H2-HT + 8451 2674 60 -0.834 -4.1199415887 -17.4078748037 19.2582396776 # SOLV-2674-TIP3-OH2-OT + 8452 2674 18 0.417 -4.4456552690 -16.6003045802 19.6913393110 # SOLV-2674-TIP3-H1-HT + 8453 2674 18 0.417 -4.8005817341 -17.5131607807 18.5684503996 # SOLV-2674-TIP3-H2-HT + 8454 2675 60 -0.834 -4.0371118180 -15.0092676141 21.9784850269 # SOLV-2675-TIP3-OH2-OT + 8455 2675 18 0.417 -3.6296890631 -15.8632716399 22.2455107947 # SOLV-2675-TIP3-H1-HT + 8456 2675 18 0.417 -3.2980044235 -14.4049351780 22.2285973232 # SOLV-2675-TIP3-H2-HT + 8457 2676 60 -0.834 6.7172551472 -6.3706218254 22.6639402312 # SOLV-2676-TIP3-OH2-OT + 8458 2676 18 0.417 7.1682829476 -7.0749886476 22.1626747678 # SOLV-2676-TIP3-H1-HT + 8459 2676 18 0.417 6.2363356231 -6.9027536312 23.3288261035 # SOLV-2676-TIP3-H2-HT + 8460 2677 60 -0.834 0.7341972511 -19.8688217270 22.2639594790 # SOLV-2677-TIP3-OH2-OT + 8461 2677 18 0.417 0.7020891462 -18.9872759796 21.8454886405 # SOLV-2677-TIP3-H1-HT + 8462 2677 18 0.417 0.1962987995 -20.3773451543 21.6285716791 # SOLV-2677-TIP3-H2-HT + 8463 2678 60 -0.834 8.4818795113 -19.3740322077 20.1621101797 # SOLV-2678-TIP3-OH2-OT + 8464 2678 18 0.417 8.9202546319 -19.8560571206 20.9070400525 # SOLV-2678-TIP3-H1-HT + 8465 2678 18 0.417 9.2642698726 -19.0160827164 19.6997460719 # SOLV-2678-TIP3-H2-HT + 8466 2679 60 -0.834 -2.8211236532 -17.3724279231 22.6664515057 # SOLV-2679-TIP3-OH2-OT + 8467 2679 18 0.417 -2.2957644777 -17.8545108058 23.3179062812 # SOLV-2679-TIP3-H1-HT + 8468 2679 18 0.417 -2.5720979583 -17.8452807878 21.8460835587 # SOLV-2679-TIP3-H2-HT + 8469 2680 60 -0.834 2.2899898835 -16.1571761115 22.2799870658 # SOLV-2680-TIP3-OH2-OT + 8470 2680 18 0.417 3.0923128832 -16.7035321076 22.4369779920 # SOLV-2680-TIP3-H1-HT + 8471 2680 18 0.417 1.7639695831 -16.7530655006 21.7049029061 # SOLV-2680-TIP3-H2-HT + 8472 2681 60 -0.834 6.5880701797 -11.3853967161 19.5978212891 # SOLV-2681-TIP3-OH2-OT + 8473 2681 18 0.417 6.4497679982 -11.2554392039 18.6448178513 # SOLV-2681-TIP3-H1-HT + 8474 2681 18 0.417 6.1082980671 -10.6004989307 19.9540703909 # SOLV-2681-TIP3-H2-HT + 8475 2682 60 -0.834 9.5508107467 -20.6076699576 22.3098715810 # SOLV-2682-TIP3-OH2-OT + 8476 2682 18 0.417 9.0737695829 -21.4520044705 22.4325133179 # SOLV-2682-TIP3-H1-HT + 8477 2682 18 0.417 10.0511476555 -20.5321410562 23.1467108657 # SOLV-2682-TIP3-H2-HT + 8478 2683 60 -0.834 -3.7971056258 -11.4671424391 17.9786867948 # SOLV-2683-TIP3-OH2-OT + 8479 2683 18 0.417 -3.9237713875 -11.0211224870 17.1216564506 # SOLV-2683-TIP3-H1-HT + 8480 2683 18 0.417 -3.4967914414 -10.7189911905 18.5406236742 # SOLV-2683-TIP3-H2-HT + 8481 2684 60 -0.834 3.0609555717 -23.6351735560 23.4199789149 # SOLV-2684-TIP3-OH2-OT + 8482 2684 18 0.417 2.8302870088 -24.5737849476 23.3305856539 # SOLV-2684-TIP3-H1-HT + 8483 2684 18 0.417 2.6123668629 -23.4014934545 24.2483931942 # SOLV-2684-TIP3-H2-HT + 8484 2685 60 -0.834 8.0836823286 -8.1465882118 20.9419905112 # SOLV-2685-TIP3-OH2-OT + 8485 2685 18 0.417 8.5795960298 -8.9843195010 20.7993275087 # SOLV-2685-TIP3-H1-HT + 8486 2685 18 0.417 8.8441976414 -7.5176475299 20.9755089910 # SOLV-2685-TIP3-H2-HT + 8487 2686 60 -0.834 9.3717376103 -10.5037148348 20.3309325365 # SOLV-2686-TIP3-OH2-OT + 8488 2686 18 0.417 8.6990963764 -11.0775329106 19.9378408967 # SOLV-2686-TIP3-H1-HT + 8489 2686 18 0.417 9.5325991085 -10.9452002565 21.1907593429 # SOLV-2686-TIP3-H2-HT + 8490 2687 60 -0.834 5.4760583561 -14.7344275226 18.4072221059 # SOLV-2687-TIP3-OH2-OT + 8491 2687 18 0.417 4.7922971725 -14.0590614806 18.2111254988 # SOLV-2687-TIP3-H1-HT + 8492 2687 18 0.417 5.8740338332 -14.8426869230 17.5337329182 # SOLV-2687-TIP3-H2-HT + 8493 2688 60 -0.834 5.1665794273 -16.7195290587 15.5608047233 # SOLV-2688-TIP3-OH2-OT + 8494 2688 18 0.417 5.7903666264 -16.9949052311 16.2316833108 # SOLV-2688-TIP3-H1-HT + 8495 2688 18 0.417 5.7357990557 -16.1735589387 14.9644133312 # SOLV-2688-TIP3-H2-HT + 8496 2689 60 -0.834 9.2957318754 -14.6463722468 19.0854010762 # SOLV-2689-TIP3-OH2-OT + 8497 2689 18 0.417 8.5398595698 -14.3690935262 19.6561729657 # SOLV-2689-TIP3-H1-HT + 8498 2689 18 0.417 9.8105657975 -15.1684536143 19.7365392608 # SOLV-2689-TIP3-H2-HT + 8499 2690 60 -0.834 0.7189209371 -14.1048318987 21.3438038681 # SOLV-2690-TIP3-OH2-OT + 8500 2690 18 0.417 0.5380457188 -14.4369939883 20.4455541188 # SOLV-2690-TIP3-H1-HT + 8501 2690 18 0.417 1.3383850277 -14.7895146628 21.6843071075 # SOLV-2690-TIP3-H2-HT + 8502 2691 60 -0.834 1.2171181226 -10.4476829660 23.3033028222 # SOLV-2691-TIP3-OH2-OT + 8503 2691 18 0.417 1.2235766596 -10.4854373292 22.3404158325 # SOLV-2691-TIP3-H1-HT + 8504 2691 18 0.417 1.0514808633 -11.4143246566 23.5225270657 # SOLV-2691-TIP3-H2-HT + 8505 2692 60 -0.834 7.7318662289 -15.6891981270 16.7243284056 # SOLV-2692-TIP3-OH2-OT + 8506 2692 18 0.417 7.8814705313 -14.8159679754 17.1143747644 # SOLV-2692-TIP3-H1-HT + 8507 2692 18 0.417 7.5159156581 -15.4534730195 15.7876229549 # SOLV-2692-TIP3-H2-HT + 8508 2693 60 -0.834 5.5986965648 -8.9498766740 20.2797912638 # SOLV-2693-TIP3-OH2-OT + 8509 2693 18 0.417 6.4835419151 -8.6596847903 20.5891828874 # SOLV-2693-TIP3-H1-HT + 8510 2693 18 0.417 5.2303213421 -8.1178773302 19.9581422240 # SOLV-2693-TIP3-H2-HT + 8511 2694 60 -0.834 11.2170847314 -23.6357725185 16.0832013648 # SOLV-2694-TIP3-OH2-OT + 8512 2694 18 0.417 10.5813053957 -23.2790194068 16.7363637218 # SOLV-2694-TIP3-H1-HT + 8513 2694 18 0.417 11.7736381318 -22.8452057294 15.9045910333 # SOLV-2694-TIP3-H2-HT + 8514 2695 60 -0.834 -0.1630124458 -14.8142229293 18.5466277296 # SOLV-2695-TIP3-OH2-OT + 8515 2695 18 0.417 -0.7572144508 -14.1822898059 18.0883360603 # SOLV-2695-TIP3-H1-HT + 8516 2695 18 0.417 -0.7919342704 -15.4643064265 18.8779814467 # SOLV-2695-TIP3-H2-HT + 8517 2696 60 -0.834 12.7799699905 -9.4100358155 15.2878972626 # SOLV-2696-TIP3-OH2-OT + 8518 2696 18 0.417 13.0075506430 -8.4563940420 15.2995898315 # SOLV-2696-TIP3-H1-HT + 8519 2696 18 0.417 13.6691968367 -9.8210580744 15.2365085612 # SOLV-2696-TIP3-H2-HT + 8520 2697 60 -0.834 5.3391071355 -6.0619175341 18.8154403678 # SOLV-2697-TIP3-OH2-OT + 8521 2697 18 0.417 5.0454929922 -5.9420432034 17.8978012992 # SOLV-2697-TIP3-H1-HT + 8522 2697 18 0.417 5.0412034980 -5.2311628940 19.2337904180 # SOLV-2697-TIP3-H2-HT + 8523 2698 60 -0.834 -1.2845442194 -7.0840169901 20.7679002147 # SOLV-2698-TIP3-OH2-OT + 8524 2698 18 0.417 -1.0936090699 -7.4220516231 21.6705195784 # SOLV-2698-TIP3-H1-HT + 8525 2698 18 0.417 -1.8714778886 -7.7727560842 20.4157440615 # SOLV-2698-TIP3-H2-HT + 8526 2699 60 -0.834 8.0795126826 -6.5257452249 15.5930394919 # SOLV-2699-TIP3-OH2-OT + 8527 2699 18 0.417 8.5795067963 -7.2851973826 15.2187187376 # SOLV-2699-TIP3-H1-HT + 8528 2699 18 0.417 8.2233094606 -6.6547633507 16.5552828491 # SOLV-2699-TIP3-H2-HT + 8529 2700 60 -0.834 7.9818270664 -6.6288584983 18.3814343744 # SOLV-2700-TIP3-OH2-OT + 8530 2700 18 0.417 7.0328469147 -6.5123703430 18.6081785148 # SOLV-2700-TIP3-H1-HT + 8531 2700 18 0.417 8.2834397072 -7.1559515694 19.1411436961 # SOLV-2700-TIP3-H2-HT + 8532 2701 60 -0.834 4.8515095808 -20.7194698440 15.4044104873 # SOLV-2701-TIP3-OH2-OT + 8533 2701 18 0.417 4.3742264654 -20.9789593583 16.2188128935 # SOLV-2701-TIP3-H1-HT + 8534 2701 18 0.417 4.4510450611 -21.3421083285 14.7577178617 # SOLV-2701-TIP3-H2-HT + 8535 2702 60 -0.834 0.6543268996 -17.6417600542 20.6477469387 # SOLV-2702-TIP3-OH2-OT + 8536 2702 18 0.417 -0.3088036228 -17.8217190702 20.5822269754 # SOLV-2702-TIP3-H1-HT + 8537 2702 18 0.417 0.9411858003 -17.9398156179 19.7548927418 # SOLV-2702-TIP3-H2-HT + 8538 2703 60 -0.834 6.0602358786 -17.1664517253 19.4998855970 # SOLV-2703-TIP3-OH2-OT + 8539 2703 18 0.417 5.7930175193 -16.2735901060 19.1875191445 # SOLV-2703-TIP3-H1-HT + 8540 2703 18 0.417 6.8567057060 -17.3253922266 18.9797890206 # SOLV-2703-TIP3-H2-HT + 8541 2704 60 -0.834 7.0360909827 -17.7545898164 22.0339832504 # SOLV-2704-TIP3-OH2-OT + 8542 2704 18 0.417 6.6347201056 -17.2747601604 21.2822844363 # SOLV-2704-TIP3-H1-HT + 8543 2704 18 0.417 7.4651779319 -18.4777889709 21.5399094660 # SOLV-2704-TIP3-H2-HT + 8544 2705 60 -0.834 1.3917432270 -20.2800853946 13.8958340703 # SOLV-2705-TIP3-OH2-OT + 8545 2705 18 0.417 1.7889666055 -19.8262758250 14.6423195732 # SOLV-2705-TIP3-H1-HT + 8546 2705 18 0.417 0.6721312737 -20.7737106506 14.3689610341 # SOLV-2705-TIP3-H2-HT + 8547 2706 60 -0.834 -4.8646184155 -20.6583022754 21.4595493964 # SOLV-2706-TIP3-OH2-OT + 8548 2706 18 0.417 -4.3282526845 -20.4481408161 22.2540106881 # SOLV-2706-TIP3-H1-HT + 8549 2706 18 0.417 -4.2131953598 -20.6147272889 20.7539648688 # SOLV-2706-TIP3-H2-HT + 8550 2707 60 -0.834 -4.1317351921 -19.7159645169 16.6386389946 # SOLV-2707-TIP3-OH2-OT + 8551 2707 18 0.417 -3.2314243683 -19.3694279104 16.5755578275 # SOLV-2707-TIP3-H1-HT + 8552 2707 18 0.417 -4.6484645705 -18.9131534472 16.8561825459 # SOLV-2707-TIP3-H2-HT + 8553 2708 60 -0.834 3.4691330456 -20.1700555382 21.5429109478 # SOLV-2708-TIP3-OH2-OT + 8554 2708 18 0.417 2.5687382948 -20.1362798924 21.9213844925 # SOLV-2708-TIP3-H1-HT + 8555 2708 18 0.417 3.9455519111 -20.6112962742 22.2830254553 # SOLV-2708-TIP3-H2-HT + 8556 2709 60 -0.834 -1.8827130811 -18.5308871319 20.3754671822 # SOLV-2709-TIP3-OH2-OT + 8557 2709 18 0.417 -2.6910959653 -18.3111168887 19.8588483419 # SOLV-2709-TIP3-H1-HT + 8558 2709 18 0.417 -1.5947144693 -19.3982897239 20.0205153736 # SOLV-2709-TIP3-H2-HT + 8559 2710 60 -0.834 1.4127471842 -18.5274577678 18.1818165651 # SOLV-2710-TIP3-OH2-OT + 8560 2710 18 0.417 2.3851008490 -18.5569371159 18.2945019331 # SOLV-2710-TIP3-H1-HT + 8561 2710 18 0.417 1.2988277097 -18.1164446683 17.2990397366 # SOLV-2710-TIP3-H2-HT + 8562 2711 60 -0.834 0.6898014622 -17.5912709320 15.6739503854 # SOLV-2711-TIP3-OH2-OT + 8563 2711 18 0.417 -0.0338013626 -16.9494678231 15.5840213930 # SOLV-2711-TIP3-H1-HT + 8564 2711 18 0.417 1.4372621048 -17.0933450543 15.2684991455 # SOLV-2711-TIP3-H2-HT + 8565 2712 60 -0.834 4.4312042845 -17.6278139196 23.1284290490 # SOLV-2712-TIP3-OH2-OT + 8566 2712 18 0.417 5.3433191995 -17.7658429792 22.8071706904 # SOLV-2712-TIP3-H1-HT + 8567 2712 18 0.417 4.2855846258 -18.4087615803 23.6788570824 # SOLV-2712-TIP3-H2-HT + 8568 2713 60 -0.834 -0.5906440745 -20.9386175175 19.9958738806 # SOLV-2713-TIP3-OH2-OT + 8569 2713 18 0.417 -1.1815209625 -21.6838704665 20.2508901514 # SOLV-2713-TIP3-H1-HT + 8570 2713 18 0.417 0.1733304024 -21.4240348853 19.6508569542 # SOLV-2713-TIP3-H2-HT + 8571 2714 60 -0.834 3.6540077689 -12.8153575375 17.5915286643 # SOLV-2714-TIP3-OH2-OT + 8572 2714 18 0.417 2.9108989927 -13.2143213554 17.0914807919 # SOLV-2714-TIP3-H1-HT + 8573 2714 18 0.417 3.2278844494 -12.6381301738 18.4645979281 # SOLV-2714-TIP3-H2-HT + 8574 2715 60 -0.834 7.2779104528 -19.7725213199 15.9872509964 # SOLV-2715-TIP3-OH2-OT + 8575 2715 18 0.417 6.3678807424 -20.0716739995 15.7481572816 # SOLV-2715-TIP3-H1-HT + 8576 2715 18 0.417 7.3875844209 -19.0171465124 15.3970071966 # SOLV-2715-TIP3-H2-HT + 8577 2716 60 -0.834 -1.7066767013 -13.7661246863 22.7557727358 # SOLV-2716-TIP3-OH2-OT + 8578 2716 18 0.417 -0.8825226037 -13.8059670538 22.2335784222 # SOLV-2716-TIP3-H1-HT + 8579 2716 18 0.417 -1.3988108201 -14.0197018479 23.6345479797 # SOLV-2716-TIP3-H2-HT + 8580 2717 60 -0.834 5.8104072623 -11.3211869773 16.7894939245 # SOLV-2717-TIP3-OH2-OT + 8581 2717 18 0.417 5.4179100601 -10.4199739433 16.8824888224 # SOLV-2717-TIP3-H1-HT + 8582 2717 18 0.417 5.0394440015 -11.8810839214 17.0189851575 # SOLV-2717-TIP3-H2-HT + 8583 2718 60 -0.834 12.8958428399 -17.6283014374 17.1786861238 # SOLV-2718-TIP3-OH2-OT + 8584 2718 18 0.417 12.6167027278 -17.9375689530 16.2888022353 # SOLV-2718-TIP3-H1-HT + 8585 2718 18 0.417 13.1816209710 -16.7150554523 16.9362579810 # SOLV-2718-TIP3-H2-HT + 8586 2719 60 -0.834 11.5516853995 -8.9910303710 17.7726488229 # SOLV-2719-TIP3-OH2-OT + 8587 2719 18 0.417 10.9573042654 -9.6983180111 18.0559748277 # SOLV-2719-TIP3-H1-HT + 8588 2719 18 0.417 11.8471231038 -9.2902951784 16.8916392074 # SOLV-2719-TIP3-H2-HT + 8589 2720 60 -0.834 1.1997052279 -9.8290248010 20.5490788470 # SOLV-2720-TIP3-OH2-OT + 8590 2720 18 0.417 1.6079209234 -8.9746009026 20.2945384930 # SOLV-2720-TIP3-H1-HT + 8591 2720 18 0.417 0.3033282523 -9.6844252039 20.2292854025 # SOLV-2720-TIP3-H2-HT + 8592 2721 60 -0.834 -2.8703110256 -15.3895567733 15.6257018988 # SOLV-2721-TIP3-OH2-OT + 8593 2721 18 0.417 -2.4347395639 -14.6585528551 16.1177060019 # SOLV-2721-TIP3-H1-HT + 8594 2721 18 0.417 -3.7991324977 -15.2528116384 15.9230556097 # SOLV-2721-TIP3-H2-HT + 8595 2722 60 -0.834 2.3614349325 -12.2818287737 19.9563931547 # SOLV-2722-TIP3-OH2-OT + 8596 2722 18 0.417 2.0921242208 -11.3729020455 20.1969329335 # SOLV-2722-TIP3-H1-HT + 8597 2722 18 0.417 1.8470527051 -12.8090680106 20.5940970457 # SOLV-2722-TIP3-H2-HT + 8598 2723 60 -0.834 1.2755389985 -7.1368313725 19.7629357878 # SOLV-2723-TIP3-OH2-OT + 8599 2723 18 0.417 0.3539298508 -6.9480522757 20.0344600053 # SOLV-2723-TIP3-H1-HT + 8600 2723 18 0.417 1.7153664626 -6.2887093162 20.0060096912 # SOLV-2723-TIP3-H2-HT + 8601 2724 60 -0.834 9.1567400270 -10.8692106847 15.5986337240 # SOLV-2724-TIP3-OH2-OT + 8602 2724 18 0.417 9.4445090345 -11.4064247795 16.3742402462 # SOLV-2724-TIP3-H1-HT + 8603 2724 18 0.417 8.2345431378 -11.1536483294 15.5108876155 # SOLV-2724-TIP3-H2-HT + 8604 2725 60 -0.834 13.4110579177 -6.7260126349 15.6666191464 # SOLV-2725-TIP3-OH2-OT + 8605 2725 18 0.417 13.9583352430 -5.9680070426 15.4102040940 # SOLV-2725-TIP3-H1-HT + 8606 2725 18 0.417 12.6136534169 -6.2541502975 15.9882438544 # SOLV-2725-TIP3-H2-HT + 8607 2726 60 -0.834 10.0286977758 -12.4563181539 17.6010186582 # SOLV-2726-TIP3-OH2-OT + 8608 2726 18 0.417 9.7193798373 -13.1239243886 18.2434088374 # SOLV-2726-TIP3-H1-HT + 8609 2726 18 0.417 10.9922107816 -12.4734185876 17.7740841112 # SOLV-2726-TIP3-H2-HT + 8610 2727 60 -0.834 2.9469515969 -9.9622683267 13.9801360589 # SOLV-2727-TIP3-OH2-OT + 8611 2727 18 0.417 2.9719530342 -10.8400505080 13.5513016468 # SOLV-2727-TIP3-H1-HT + 8612 2727 18 0.417 2.4935407369 -10.1708916984 14.8199711106 # SOLV-2727-TIP3-H2-HT + 8613 2728 60 -0.834 1.6360131672 -10.2823698280 16.4233453873 # SOLV-2728-TIP3-OH2-OT + 8614 2728 18 0.417 2.2064700294 -10.7899721746 17.0154434934 # SOLV-2728-TIP3-H1-HT + 8615 2728 18 0.417 1.7722929017 -9.3658457193 16.7594049041 # SOLV-2728-TIP3-H2-HT + 8616 2729 60 -0.834 -1.8901779596 -13.2190331245 17.0457168880 # SOLV-2729-TIP3-OH2-OT + 8617 2729 18 0.417 -2.6074389345 -12.7241807242 17.4987500994 # SOLV-2729-TIP3-H1-HT + 8618 2729 18 0.417 -1.4714785767 -12.4813082928 16.5573367336 # SOLV-2729-TIP3-H2-HT + 8619 2730 60 -0.834 7.0973615909 -21.0468310337 18.4520358749 # SOLV-2730-TIP3-OH2-OT + 8620 2730 18 0.417 7.1529135779 -20.5761879717 17.5919976984 # SOLV-2730-TIP3-H1-HT + 8621 2730 18 0.417 7.5691173741 -20.4188910891 19.0408601033 # SOLV-2730-TIP3-H2-HT + 8622 2731 60 -0.834 4.6613627746 -8.8749093577 17.0134957467 # SOLV-2731-TIP3-OH2-OT + 8623 2731 18 0.417 3.7691672102 -8.5159499273 17.1922995552 # SOLV-2731-TIP3-H1-HT + 8624 2731 18 0.417 5.1317995976 -8.0500203836 16.8097530313 # SOLV-2731-TIP3-H2-HT + 8625 2732 60 -0.834 4.0002419746 -18.9951907761 19.1402095942 # SOLV-2732-TIP3-OH2-OT + 8626 2732 18 0.417 4.7172990750 -18.3461436197 19.3066944342 # SOLV-2732-TIP3-H1-HT + 8627 2732 18 0.417 3.7867466271 -19.2750335185 20.0600558178 # SOLV-2732-TIP3-H2-HT + 8628 2733 60 -0.834 5.0005895937 -22.0136364481 20.0108980779 # SOLV-2733-TIP3-OH2-OT + 8629 2733 18 0.417 4.7112768865 -21.2353571055 20.5265409908 # SOLV-2733-TIP3-H1-HT + 8630 2733 18 0.417 5.6890721167 -21.6277663798 19.4227719111 # SOLV-2733-TIP3-H2-HT + 8631 2734 60 -0.834 2.1910772871 -7.7581653389 17.2940014354 # SOLV-2734-TIP3-OH2-OT + 8632 2734 18 0.417 2.2254217582 -6.8956598319 16.8217612594 # SOLV-2734-TIP3-H1-HT + 8633 2734 18 0.417 1.8670894818 -7.4733486987 18.1790718472 # SOLV-2734-TIP3-H2-HT + 8634 2735 60 -0.834 0.7259895743 -20.9209428723 16.8962084156 # SOLV-2735-TIP3-OH2-OT + 8635 2735 18 0.417 0.7191476466 -20.1495864820 17.4952317770 # SOLV-2735-TIP3-H1-HT + 8636 2735 18 0.417 1.6238971902 -21.2650679712 17.0779034824 # SOLV-2735-TIP3-H2-HT + 8637 2736 60 -0.834 9.4222131041 -16.7239280211 23.1248803398 # SOLV-2736-TIP3-OH2-OT + 8638 2736 18 0.417 8.5222794138 -17.0579667042 22.9223816000 # SOLV-2736-TIP3-H1-HT + 8639 2736 18 0.417 9.6673048751 -17.2409408695 23.9070616897 # SOLV-2736-TIP3-H2-HT + 8640 2737 60 -0.834 -0.9497844162 -10.9785005434 15.6291487954 # SOLV-2737-TIP3-OH2-OT + 8641 2737 18 0.417 -0.1403839598 -10.5631339556 15.9961126606 # SOLV-2737-TIP3-H1-HT + 8642 2737 18 0.417 -0.5228204838 -11.5447072458 14.9502593278 # SOLV-2737-TIP3-H2-HT + 8643 2738 60 -0.834 -2.4255381078 -17.7212752363 14.1450284594 # SOLV-2738-TIP3-OH2-OT + 8644 2738 18 0.417 -2.6061440026 -16.9627155157 14.7393528868 # SOLV-2738-TIP3-H1-HT + 8645 2738 18 0.417 -3.2991442824 -18.1279686448 14.0320466839 # SOLV-2738-TIP3-H2-HT + 8646 2739 60 -0.834 -2.0886244300 -23.0560595027 23.6172210738 # SOLV-2739-TIP3-OH2-OT + 8647 2739 18 0.417 -1.9948307168 -23.1019676035 22.6450143496 # SOLV-2739-TIP3-H1-HT + 8648 2739 18 0.417 -2.3805839443 -23.9542630784 23.8356093801 # SOLV-2739-TIP3-H2-HT + 8649 2740 60 -0.834 -3.1213066213 -9.1306922261 19.3716855660 # SOLV-2740-TIP3-OH2-OT + 8650 2740 18 0.417 -3.7767380642 -8.9272236427 20.0469170478 # SOLV-2740-TIP3-H1-HT + 8651 2740 18 0.417 -3.2662045727 -8.4143757422 18.7052882504 # SOLV-2740-TIP3-H2-HT + 8652 2741 60 -0.834 5.0337492487 -8.1407662162 13.8582288888 # SOLV-2741-TIP3-OH2-OT + 8653 2741 18 0.417 4.3850972366 -8.8650163186 14.0091532429 # SOLV-2741-TIP3-H1-HT + 8654 2741 18 0.417 5.8159462478 -8.6384553797 13.5372023443 # SOLV-2741-TIP3-H2-HT + 8655 2742 60 -0.834 9.4066680134 -8.5303477600 14.2695047730 # SOLV-2742-TIP3-OH2-OT + 8656 2742 18 0.417 9.4579354610 -9.3652793586 14.7875356326 # SOLV-2742-TIP3-H1-HT + 8657 2742 18 0.417 10.2157824865 -8.5733029159 13.7237731596 # SOLV-2742-TIP3-H2-HT + 8658 2743 60 -0.834 0.5032665948 -12.7295893437 14.1894714783 # SOLV-2743-TIP3-OH2-OT + 8659 2743 18 0.417 0.8662869595 -13.1916359241 14.9771993023 # SOLV-2743-TIP3-H1-HT + 8660 2743 18 0.417 1.3230287650 -12.6494884148 13.6532624379 # SOLV-2743-TIP3-H2-HT + 8661 2744 60 -0.834 6.4583915162 -11.5371566868 14.0735838751 # SOLV-2744-TIP3-OH2-OT + 8662 2744 18 0.417 6.0943076439 -11.5362886194 14.9798090150 # SOLV-2744-TIP3-H1-HT + 8663 2744 18 0.417 6.5228210509 -12.4958498592 13.8884075308 # SOLV-2744-TIP3-H2-HT + 8664 2745 60 -0.834 1.5599845709 -14.1124369140 16.3605749333 # SOLV-2745-TIP3-OH2-OT + 8665 2745 18 0.417 1.0998760764 -14.5077538912 17.1272630847 # SOLV-2745-TIP3-H1-HT + 8666 2745 18 0.417 1.9509358576 -14.8891882951 15.9039933536 # SOLV-2745-TIP3-H2-HT + 8667 2746 60 -0.834 2.6820916365 -16.0708237745 14.7654851706 # SOLV-2746-TIP3-OH2-OT + 8668 2746 18 0.417 2.8515230634 -15.8013278314 13.8360611847 # SOLV-2746-TIP3-H1-HT + 8669 2746 18 0.417 3.6030053103 -16.3077928769 15.0493371587 # SOLV-2746-TIP3-H2-HT + 8670 2747 60 -0.834 11.8263464520 -14.0362148709 14.3504183339 # SOLV-2747-TIP3-OH2-OT + 8671 2747 18 0.417 11.7474395727 -14.2633867351 13.3958501111 # SOLV-2747-TIP3-H1-HT + 8672 2747 18 0.417 11.7159532039 -13.0611358296 14.2562555858 # SOLV-2747-TIP3-H2-HT + 8673 2748 60 -0.834 2.7707953180 -5.4430925478 15.9270540867 # SOLV-2748-TIP3-OH2-OT + 8674 2748 18 0.417 3.7111931916 -5.7088121008 15.9062918201 # SOLV-2748-TIP3-H1-HT + 8675 2748 18 0.417 2.7843864683 -4.7183905043 15.2736214707 # SOLV-2748-TIP3-H2-HT + 8676 2749 60 -0.834 -3.6469630260 -10.6606449271 15.2031115127 # SOLV-2749-TIP3-OH2-OT + 8677 2749 18 0.417 -2.6808090417 -10.6912346702 15.3813304798 # SOLV-2749-TIP3-H1-HT + 8678 2749 18 0.417 -3.7381435354 -11.3830480040 14.5405001419 # SOLV-2749-TIP3-H2-HT + 8679 2750 60 -0.834 -4.7523667368 -5.5637726196 20.4617139727 # SOLV-2750-TIP3-OH2-OT + 8680 2750 18 0.417 -5.3799843799 -5.9375773751 19.8028481607 # SOLV-2750-TIP3-H1-HT + 8681 2750 18 0.417 -4.5596960572 -6.3549245991 21.0025991272 # SOLV-2750-TIP3-H2-HT + 8682 2751 60 -0.834 -4.1767602408 -7.6827099131 22.1635152688 # SOLV-2751-TIP3-OH2-OT + 8683 2751 18 0.417 -4.8277116190 -8.2193752871 22.6283446947 # SOLV-2751-TIP3-H1-HT + 8684 2751 18 0.417 -3.7862474949 -7.1733495660 22.8892567413 # SOLV-2751-TIP3-H2-HT + 8685 2752 60 -0.834 12.7043625944 -12.9881671623 18.0993972254 # SOLV-2752-TIP3-OH2-OT + 8686 2752 18 0.417 13.4860079247 -12.4010780145 18.1796799525 # SOLV-2752-TIP3-H1-HT + 8687 2752 18 0.417 12.8527534751 -13.6145620923 18.8447310570 # SOLV-2752-TIP3-H2-HT + 8688 2753 60 -0.834 13.0586867869 -14.9896845626 19.9143766747 # SOLV-2753-TIP3-OH2-OT + 8689 2753 18 0.417 12.2825719287 -15.4401956097 20.3052347262 # SOLV-2753-TIP3-H1-HT + 8690 2753 18 0.417 13.6468880181 -14.8860589035 20.7001673692 # SOLV-2753-TIP3-H2-HT + 8691 2754 60 -0.834 13.1759195128 -15.0608208714 16.4086342647 # SOLV-2754-TIP3-OH2-OT + 8692 2754 18 0.417 12.8101183821 -14.6835073651 15.5696649058 # SOLV-2754-TIP3-H1-HT + 8693 2754 18 0.417 13.0859250426 -14.2792619591 16.9979880517 # SOLV-2754-TIP3-H2-HT + 8694 2755 60 -0.834 11.5327108948 -17.7070943304 14.7701973632 # SOLV-2755-TIP3-OH2-OT + 8695 2755 18 0.417 11.5910373292 -17.3861721010 13.8529600210 # SOLV-2755-TIP3-H1-HT + 8696 2755 18 0.417 11.2489582478 -18.6359145915 14.5782934238 # SOLV-2755-TIP3-H2-HT + 8697 2756 60 -0.834 10.7484828699 -16.3387136439 20.7078671381 # SOLV-2756-TIP3-OH2-OT + 8698 2756 18 0.417 10.7452335342 -17.2413742885 20.3292729075 # SOLV-2756-TIP3-H1-HT + 8699 2756 18 0.417 10.3183851553 -16.4810122329 21.5802896443 # SOLV-2756-TIP3-H2-HT + 8700 2757 60 -0.834 10.7517467079 -20.2428319976 14.3087556116 # SOLV-2757-TIP3-OH2-OT + 8701 2757 18 0.417 11.4313679051 -20.8529798591 14.6522092243 # SOLV-2757-TIP3-H1-HT + 8702 2757 18 0.417 10.0735776856 -20.8347282887 13.9470527031 # SOLV-2757-TIP3-H2-HT + 8703 2758 60 -0.834 10.8714922327 -18.5439685577 18.9714429757 # SOLV-2758-TIP3-OH2-OT + 8704 2758 18 0.417 11.0806192750 -19.5078043933 18.9977151883 # SOLV-2758-TIP3-H1-HT + 8705 2758 18 0.417 11.6337010422 -18.2310284747 18.4533288938 # SOLV-2758-TIP3-H2-HT + 8706 2759 60 -0.834 11.3461964704 -21.2458260856 18.9350048182 # SOLV-2759-TIP3-OH2-OT + 8707 2759 18 0.417 11.4261730273 -21.7272700794 19.7867288468 # SOLV-2759-TIP3-H1-HT + 8708 2759 18 0.417 10.6510957893 -21.7763887905 18.4920335346 # SOLV-2759-TIP3-H2-HT + 8709 2760 60 -0.834 -3.1898180689 -20.5436806058 23.6453631676 # SOLV-2760-TIP3-OH2-OT + 8710 2760 18 0.417 -2.8515776069 -21.4503537168 23.5076460730 # SOLV-2760-TIP3-H1-HT + 8711 2760 18 0.417 -2.7556275007 -20.3534866009 24.4960317934 # SOLV-2760-TIP3-H2-HT + 8712 2761 60 -0.834 12.9114498965 -21.5472011983 15.6161399767 # SOLV-2761-TIP3-OH2-OT + 8713 2761 18 0.417 13.4434852867 -22.0972558012 14.9944655933 # SOLV-2761-TIP3-H1-HT + 8714 2761 18 0.417 13.6010684890 -20.9632904447 15.9898893431 # SOLV-2761-TIP3-H2-HT + 8715 2762 60 -0.834 -4.6906556443 -21.7080061776 18.4774042187 # SOLV-2762-TIP3-OH2-OT + 8716 2762 18 0.417 -5.6417104069 -21.5929318098 18.6669925152 # SOLV-2762-TIP3-H1-HT + 8717 2762 18 0.417 -4.5313640821 -20.9391575622 17.8990450938 # SOLV-2762-TIP3-H2-HT + 8718 2763 60 -0.834 10.1043395367 -6.4669199805 20.7459610442 # SOLV-2763-TIP3-OH2-OT + 8719 2763 18 0.417 10.9278778494 -6.4509704517 20.2217293670 # SOLV-2763-TIP3-H1-HT + 8720 2763 18 0.417 10.4027664091 -6.1263501006 21.6155371020 # SOLV-2763-TIP3-H2-HT + 8721 2764 60 -0.834 -0.4510473084 -8.2537851178 23.1246723903 # SOLV-2764-TIP3-OH2-OT + 8722 2764 18 0.417 -0.6967000620 -9.1462892336 23.3916324808 # SOLV-2764-TIP3-H1-HT + 8723 2764 18 0.417 0.5091546671 -8.3811709638 23.0755184558 # SOLV-2764-TIP3-H2-HT + 8724 2765 60 -0.834 4.9437371264 -21.6311101293 23.2397334550 # SOLV-2765-TIP3-OH2-OT + 8725 2765 18 0.417 4.3628838531 -22.4163105755 23.3556565711 # SOLV-2765-TIP3-H1-HT + 8726 2765 18 0.417 5.8306008355 -21.9957339848 23.3364355198 # SOLV-2765-TIP3-H2-HT + 8727 2766 60 -0.834 10.8148858202 -23.7230448016 23.1402187955 # SOLV-2766-TIP3-OH2-OT + 8728 2766 18 0.417 11.4295862392 -23.3553217389 22.4736433117 # SOLV-2766-TIP3-H1-HT + 8729 2766 18 0.417 9.9788328137 -23.3387823377 22.8405848515 # SOLV-2766-TIP3-H2-HT + 8730 2767 60 -0.834 12.2321127984 -22.6818751812 21.0739586241 # SOLV-2767-TIP3-OH2-OT + 8731 2767 18 0.417 12.8445157475 -23.2641959727 20.5983297387 # SOLV-2767-TIP3-H1-HT + 8732 2767 18 0.417 12.8122023442 -21.9160622506 21.3041922124 # SOLV-2767-TIP3-H2-HT + 8733 2768 60 -0.834 -2.0209145618 -23.0673029502 20.8304160676 # SOLV-2768-TIP3-OH2-OT + 8734 2768 18 0.417 -2.7341642839 -23.5659254083 20.4091404501 # SOLV-2768-TIP3-H1-HT + 8735 2768 18 0.417 -1.3183141910 -23.7535962963 20.9301788204 # SOLV-2768-TIP3-H2-HT + 8736 2769 60 -0.834 -2.8483278964 -23.1029506572 16.8613025367 # SOLV-2769-TIP3-OH2-OT + 8737 2769 18 0.417 -2.7854030210 -22.3337266606 16.2834712513 # SOLV-2769-TIP3-H1-HT + 8738 2769 18 0.417 -3.4380978540 -22.7654436341 17.5667636919 # SOLV-2769-TIP3-H2-HT + 8739 2770 60 -0.834 2.4379418258 -23.0058548137 20.5561352574 # SOLV-2770-TIP3-OH2-OT + 8740 2770 18 0.417 3.3378459668 -22.7097165753 20.3527283107 # SOLV-2770-TIP3-H1-HT + 8741 2770 18 0.417 2.5320586767 -23.2589754012 21.4875405302 # SOLV-2770-TIP3-H2-HT + 8742 2771 60 -0.834 8.1802997547 -23.0472796270 22.4498625298 # SOLV-2771-TIP3-OH2-OT + 8743 2771 18 0.417 7.6845966697 -23.4624189095 21.7138714267 # SOLV-2771-TIP3-H1-HT + 8744 2771 18 0.417 8.0483221321 -23.6832124684 23.1601219234 # SOLV-2771-TIP3-H2-HT + 8745 2772 60 -0.834 9.3143393819 -22.7999964893 17.9473901230 # SOLV-2772-TIP3-OH2-OT + 8746 2772 18 0.417 8.4706415685 -22.3374438043 18.1201551358 # SOLV-2772-TIP3-H1-HT + 8747 2772 18 0.417 9.1668209619 -23.6546993860 18.4076504897 # SOLV-2772-TIP3-H2-HT + 8748 2773 60 -0.834 -3.3888073625 -7.1772300551 17.4927442152 # SOLV-2773-TIP3-OH2-OT + 8749 2773 18 0.417 -4.1960963490 -7.2462615832 16.9499136777 # SOLV-2773-TIP3-H1-HT + 8750 2773 18 0.417 -3.2138800267 -6.2194274835 17.3800718848 # SOLV-2773-TIP3-H2-HT + 8751 2774 60 -0.834 -0.9912083431 -21.1915179264 14.7789525089 # SOLV-2774-TIP3-OH2-OT + 8752 2774 18 0.417 -0.8641923100 -22.1049121137 14.4395760446 # SOLV-2774-TIP3-H1-HT + 8753 2774 18 0.417 -0.5481869719 -21.2377244247 15.6602812197 # SOLV-2774-TIP3-H2-HT + 8754 2775 60 -0.834 3.3902490921 -21.2392748844 17.6724503805 # SOLV-2775-TIP3-OH2-OT + 8755 2775 18 0.417 3.4878657137 -21.8992585965 18.3764876676 # SOLV-2775-TIP3-H1-HT + 8756 2775 18 0.417 3.6671432343 -20.4249044900 18.1459720779 # SOLV-2775-TIP3-H2-HT + 8757 2776 60 -0.834 5.3417437417 -6.3810272158 15.9027015323 # SOLV-2776-TIP3-OH2-OT + 8758 2776 18 0.417 6.3037257854 -6.2274709069 15.7897808545 # SOLV-2776-TIP3-H1-HT + 8759 2776 18 0.417 5.1826581932 -6.9644815465 15.1233424138 # SOLV-2776-TIP3-H2-HT + 8760 2777 60 -0.834 12.1866989031 -6.5901294156 18.8782348476 # SOLV-2777-TIP3-OH2-OT + 8761 2777 18 0.417 11.9718869168 -7.4807311307 18.5100122464 # SOLV-2777-TIP3-H1-HT + 8762 2777 18 0.417 11.9530914931 -6.0230421354 18.1151956141 # SOLV-2777-TIP3-H2-HT + 8763 2778 60 -0.834 -1.6998556238 -6.6398433156 14.3816026499 # SOLV-2778-TIP3-OH2-OT + 8764 2778 18 0.417 -1.8821096662 -6.7286566286 15.3278610603 # SOLV-2778-TIP3-H1-HT + 8765 2778 18 0.417 -0.8934069095 -7.1974508124 14.2776564047 # SOLV-2778-TIP3-H2-HT + 8766 2779 60 -0.834 14.6459834632 -17.4082898960 19.3311211338 # SOLV-2779-TIP3-OH2-OT + 8767 2779 18 0.417 14.3777652303 -16.5506814866 19.6993524772 # SOLV-2779-TIP3-H1-HT + 8768 2779 18 0.417 14.0012910528 -17.5120008451 18.6128590880 # SOLV-2779-TIP3-H2-HT + 8769 2780 60 -0.834 14.8114999866 -15.0264217346 21.9628886597 # SOLV-2780-TIP3-OH2-OT + 8770 2780 18 0.417 15.2192914060 -15.8783056736 22.2305125333 # SOLV-2780-TIP3-H1-HT + 8771 2780 18 0.417 15.5434843403 -14.4183109067 22.2244037339 # SOLV-2780-TIP3-H2-HT + 8772 2781 60 -0.834 19.0064457452 -19.7424934719 22.4358011103 # SOLV-2781-TIP3-OH2-OT + 8773 2781 18 0.417 19.2593641887 -18.9426447300 21.9348018010 # SOLV-2781-TIP3-H1-HT + 8774 2781 18 0.417 18.6145589861 -20.2660548505 21.7125798805 # SOLV-2781-TIP3-H2-HT + 8775 2782 60 -0.834 16.0239038112 -17.4055500947 22.6895146594 # SOLV-2782-TIP3-OH2-OT + 8776 2782 18 0.417 16.6982403200 -17.8487124988 23.2182871000 # SOLV-2782-TIP3-H1-HT + 8777 2782 18 0.417 16.1964377167 -17.8215567373 21.8193333538 # SOLV-2782-TIP3-H2-HT + 8778 2783 60 -0.834 21.0968528284 -16.2015276335 22.2417896456 # SOLV-2783-TIP3-OH2-OT + 8779 2783 18 0.417 21.8770249760 -16.7634379804 22.4065177016 # SOLV-2783-TIP3-H1-HT + 8780 2783 18 0.417 20.5503634998 -16.7975815117 21.6761546251 # SOLV-2783-TIP3-H2-HT + 8781 2784 60 -0.834 15.0366133706 -11.4468888600 17.9764818779 # SOLV-2784-TIP3-OH2-OT + 8782 2784 18 0.417 14.9416272880 -11.0499412929 17.0888099739 # SOLV-2784-TIP3-H1-HT + 8783 2784 18 0.417 15.3654311524 -10.6838457854 18.4974341791 # SOLV-2784-TIP3-H2-HT + 8784 2785 60 -0.834 21.5775665496 -23.4636555638 23.3396890060 # SOLV-2785-TIP3-OH2-OT + 8785 2785 18 0.417 21.7423740457 -24.4109183932 23.3795762400 # SOLV-2785-TIP3-H1-HT + 8786 2785 18 0.417 21.3185909066 -23.2604736485 24.2503000924 # SOLV-2785-TIP3-H2-HT + 8787 2786 60 -0.834 19.5327331125 -14.0967927845 21.3144706281 # SOLV-2786-TIP3-OH2-OT + 8788 2786 18 0.417 19.2723926156 -14.3943610739 20.4160849024 # SOLV-2786-TIP3-H1-HT + 8789 2786 18 0.417 20.1315672068 -14.8237150602 21.5918207730 # SOLV-2786-TIP3-H2-HT + 8790 2787 60 -0.834 20.1646799123 -10.4863234484 23.3110081433 # SOLV-2787-TIP3-OH2-OT + 8791 2787 18 0.417 20.1662938785 -10.5999848564 22.3455095812 # SOLV-2787-TIP3-H1-HT + 8792 2787 18 0.417 20.0044243519 -11.4009946115 23.6367779672 # SOLV-2787-TIP3-H2-HT + 8793 2788 60 -0.834 18.6451504778 -14.7901876871 18.6815793040 # SOLV-2788-TIP3-OH2-OT + 8794 2788 18 0.417 18.0626872536 -14.1869254796 18.1751731469 # SOLV-2788-TIP3-H1-HT + 8795 2788 18 0.417 18.1439503813 -15.6134989065 18.6521136464 # SOLV-2788-TIP3-H2-HT + 8796 2789 60 -0.834 23.5222921775 -5.2083485792 18.9879074403 # SOLV-2789-TIP3-OH2-OT + 8797 2789 18 0.417 23.6406968143 -5.9174895558 18.3491521171 # SOLV-2789-TIP3-H1-HT + 8798 2789 18 0.417 24.2411974881 -4.5928276227 18.7680887848 # SOLV-2789-TIP3-H2-HT + 8799 2790 60 -0.834 17.5889927805 -7.0863884396 20.7851454699 # SOLV-2790-TIP3-OH2-OT + 8800 2790 18 0.417 17.7819421640 -7.4465029525 21.6797128755 # SOLV-2790-TIP3-H1-HT + 8801 2790 18 0.417 17.0198396673 -7.7799071962 20.4098181986 # SOLV-2790-TIP3-H2-HT + 8802 2791 60 -0.834 23.4872130652 -20.5961401775 15.5784532530 # SOLV-2791-TIP3-OH2-OT + 8803 2791 18 0.417 22.8690280590 -20.9429365549 16.2454847795 # SOLV-2791-TIP3-H1-HT + 8804 2791 18 0.417 23.2907021819 -21.1816912661 14.8252550934 # SOLV-2791-TIP3-H2-HT + 8805 2792 60 -0.834 19.4694539814 -17.6739218138 20.6764624639 # SOLV-2792-TIP3-OH2-OT + 8806 2792 18 0.417 18.5040783492 -17.8013244095 20.5475073604 # SOLV-2792-TIP3-H1-HT + 8807 2792 18 0.417 19.7950517833 -18.0232986684 19.8173453153 # SOLV-2792-TIP3-H2-HT + 8808 2793 60 -0.834 20.5097937266 -20.3003579552 14.1171368307 # SOLV-2793-TIP3-OH2-OT + 8809 2793 18 0.417 20.1065555585 -20.4271119744 15.0004436242 # SOLV-2793-TIP3-H1-HT + 8810 2793 18 0.417 19.8909504667 -19.6470473696 13.7336067291 # SOLV-2793-TIP3-H2-HT + 8811 2794 60 -0.834 13.9174575134 -20.6115126606 21.4563516915 # SOLV-2794-TIP3-OH2-OT + 8812 2794 18 0.417 14.4771157572 -20.4189566332 22.2389488535 # SOLV-2794-TIP3-H1-HT + 8813 2794 18 0.417 14.5546644726 -20.5961910905 20.7351693110 # SOLV-2794-TIP3-H2-HT + 8814 2795 60 -0.834 14.7447502687 -19.8128237398 16.7936917329 # SOLV-2795-TIP3-OH2-OT + 8815 2795 18 0.417 15.3508393137 -19.3792671869 16.1479195496 # SOLV-2795-TIP3-H1-HT + 8816 2795 18 0.417 14.2666388371 -19.0236290464 17.0939417558 # SOLV-2795-TIP3-H2-HT + 8817 2796 60 -0.834 21.7405874103 -19.9423202044 21.5323839198 # SOLV-2796-TIP3-OH2-OT + 8818 2796 18 0.417 21.0747081987 -20.1310189681 22.2120312332 # SOLV-2796-TIP3-H1-HT + 8819 2796 18 0.417 22.5672071929 -20.1726451483 21.9790719633 # SOLV-2796-TIP3-H2-HT + 8820 2797 60 -0.834 16.9252070545 -18.4662323042 20.3379245051 # SOLV-2797-TIP3-OH2-OT + 8821 2797 18 0.417 16.1132650809 -18.2746123942 19.8169931069 # SOLV-2797-TIP3-H1-HT + 8822 2797 18 0.417 17.2222685904 -19.3374693145 19.9931838359 # SOLV-2797-TIP3-H2-HT + 8823 2798 60 -0.834 20.1688958054 -18.5625896070 18.2007115623 # SOLV-2798-TIP3-OH2-OT + 8824 2798 18 0.417 21.1446233566 -18.5644580828 18.2422399309 # SOLV-2798-TIP3-H1-HT + 8825 2798 18 0.417 19.9826870363 -18.0544579133 17.3772978819 # SOLV-2798-TIP3-H2-HT + 8826 2799 60 -0.834 19.5854233566 -17.4502157949 15.7687279491 # SOLV-2799-TIP3-OH2-OT + 8827 2799 18 0.417 19.0582939942 -17.7675751207 15.0095973133 # SOLV-2799-TIP3-H1-HT + 8828 2799 18 0.417 20.2696350048 -16.9376295985 15.2982391091 # SOLV-2799-TIP3-H2-HT + 8829 2800 60 -0.834 23.3006665496 -17.6561930930 23.5317539406 # SOLV-2800-TIP3-OH2-OT + 8830 2800 18 0.417 24.1887690374 -17.6349743179 23.1200396023 # SOLV-2800-TIP3-H1-HT + 8831 2800 18 0.417 23.2925076912 -18.5387152593 23.9334984087 # SOLV-2800-TIP3-H2-HT + 8832 2801 60 -0.834 18.1187221662 -20.8742513363 19.9959966511 # SOLV-2801-TIP3-OH2-OT + 8833 2801 18 0.417 17.6059406980 -21.6680721936 20.2650166124 # SOLV-2801-TIP3-H1-HT + 8834 2801 18 0.417 18.8816050940 -21.2689745223 19.5554323524 # SOLV-2801-TIP3-H2-HT + 8835 2802 60 -0.834 22.1919887252 -12.1583138276 17.4831754219 # SOLV-2802-TIP3-OH2-OT + 8836 2802 18 0.417 21.6750817288 -12.9017579081 17.1163979666 # SOLV-2802-TIP3-H1-HT + 8837 2802 18 0.417 21.9986392241 -12.2475435460 18.4435165277 # SOLV-2802-TIP3-H2-HT + 8838 2803 60 -0.834 17.1171555311 -13.7490900228 22.7479073275 # SOLV-2803-TIP3-OH2-OT + 8839 2803 18 0.417 17.9258305304 -13.7855271934 22.2014945255 # SOLV-2803-TIP3-H1-HT + 8840 2803 18 0.417 17.4538343593 -13.9784464747 23.6210922302 # SOLV-2803-TIP3-H2-HT + 8841 2804 60 -0.834 20.0568089904 -9.8388554107 20.5043166071 # SOLV-2804-TIP3-OH2-OT + 8842 2804 18 0.417 20.3969506526 -8.9683811832 20.2123279653 # SOLV-2804-TIP3-H1-HT + 8843 2804 18 0.417 19.1561712885 -9.7983183710 20.1645476651 # SOLV-2804-TIP3-H2-HT + 8844 2805 60 -0.834 15.8962686800 -15.2423048103 15.5263453155 # SOLV-2805-TIP3-OH2-OT + 8845 2805 18 0.417 16.3858756100 -14.5640587354 16.0376348922 # SOLV-2805-TIP3-H1-HT + 8846 2805 18 0.417 14.9877588271 -15.0996206477 15.8508338157 # SOLV-2805-TIP3-H2-HT + 8847 2806 60 -0.834 21.3400551217 -12.2789211394 20.0699323238 # SOLV-2806-TIP3-OH2-OT + 8848 2806 18 0.417 20.9843340958 -11.3910656098 20.2575404813 # SOLV-2806-TIP3-H1-HT + 8849 2806 18 0.417 20.7814827921 -12.8497067134 20.6254140884 # SOLV-2806-TIP3-H2-HT + 8850 2807 60 -0.834 20.1208610954 -7.0436972595 19.7572130589 # SOLV-2807-TIP3-OH2-OT + 8851 2807 18 0.417 19.1950468114 -6.9311807858 20.0603603102 # SOLV-2807-TIP3-H1-HT + 8852 2807 18 0.417 20.4901466644 -6.1654076242 19.9894199762 # SOLV-2807-TIP3-H2-HT + 8853 2808 60 -0.834 21.7201170738 -10.0557436882 13.8949629392 # SOLV-2808-TIP3-OH2-OT + 8854 2808 18 0.417 21.7612552057 -10.9411454492 13.4876222495 # SOLV-2808-TIP3-H1-HT + 8855 2808 18 0.417 21.2594853090 -10.2545980606 14.7373746530 # SOLV-2808-TIP3-H2-HT + 8856 2809 60 -0.834 20.5553941661 -10.3488613912 16.3548390840 # SOLV-2809-TIP3-OH2-OT + 8857 2809 18 0.417 21.1726377518 -10.9870105695 16.7846911730 # SOLV-2809-TIP3-H1-HT + 8858 2809 18 0.417 20.7902360658 -9.5146043669 16.8127597314 # SOLV-2809-TIP3-H2-HT + 8859 2810 60 -0.834 16.9659873523 -13.2126090297 17.0705475590 # SOLV-2810-TIP3-OH2-OT + 8860 2810 18 0.417 16.2528020601 -12.7066078286 17.5130447774 # SOLV-2810-TIP3-H1-HT + 8861 2810 18 0.417 17.4026840711 -12.4895285034 16.5756291023 # SOLV-2810-TIP3-H2-HT + 8862 2811 60 -0.834 23.7437231470 -8.0488269154 16.9386634824 # SOLV-2811-TIP3-OH2-OT + 8863 2811 18 0.417 22.7910813067 -8.1702637243 17.1237638222 # SOLV-2811-TIP3-H1-HT + 8864 2811 18 0.417 23.7698486554 -8.1774686746 15.9669629232 # SOLV-2811-TIP3-H2-HT + 8865 2812 60 -0.834 22.7634829427 -19.1237877726 19.1653125980 # SOLV-2812-TIP3-OH2-OT + 8866 2812 18 0.417 23.6789727766 -19.0823378269 19.4953548393 # SOLV-2812-TIP3-H1-HT + 8867 2812 18 0.417 22.3036916235 -19.3536644760 20.0068471885 # SOLV-2812-TIP3-H2-HT + 8868 2813 60 -0.834 21.0740337034 -7.8022023537 17.3157217472 # SOLV-2813-TIP3-OH2-OT + 8869 2813 18 0.417 21.1431135667 -6.9459799039 16.8387715332 # SOLV-2813-TIP3-H1-HT + 8870 2813 18 0.417 20.7041517650 -7.5060981530 18.1757589744 # SOLV-2813-TIP3-H2-HT + 8871 2814 60 -0.834 19.5234800241 -20.7933225829 16.6398757947 # SOLV-2814-TIP3-OH2-OT + 8872 2814 18 0.417 19.4679940559 -20.0265979408 17.2435510319 # SOLV-2814-TIP3-H1-HT + 8873 2814 18 0.417 20.3337850241 -21.2278926406 16.9672004860 # SOLV-2814-TIP3-H2-HT + 8874 2815 60 -0.834 17.9439729631 -11.0210175481 15.6175111357 # SOLV-2815-TIP3-OH2-OT + 8875 2815 18 0.417 18.7591718176 -10.6225245269 15.9920016114 # SOLV-2815-TIP3-H1-HT + 8876 2815 18 0.417 18.3616794181 -11.5544784461 14.9079809026 # SOLV-2815-TIP3-H2-HT + 8877 2816 60 -0.834 15.7741300005 -17.9746801931 15.0866434989 # SOLV-2816-TIP3-OH2-OT + 8878 2816 18 0.417 15.9257203716 -17.0197403676 15.2374113591 # SOLV-2816-TIP3-H1-HT + 8879 2816 18 0.417 15.7376269905 -18.0301791970 14.1244176857 # SOLV-2816-TIP3-H2-HT + 8880 2817 60 -0.834 16.7388338492 -23.0585442473 23.5893695128 # SOLV-2817-TIP3-OH2-OT + 8881 2817 18 0.417 16.8406771400 -23.0767239805 22.6143960579 # SOLV-2817-TIP3-H1-HT + 8882 2817 18 0.417 16.3931302604 -23.9451080465 23.7691040051 # SOLV-2817-TIP3-H2-HT + 8883 2818 60 -0.834 15.7856326287 -9.0840815226 19.3710221140 # SOLV-2818-TIP3-OH2-OT + 8884 2818 18 0.417 15.0964989362 -8.9077620605 20.0194453984 # SOLV-2818-TIP3-H1-HT + 8885 2818 18 0.417 15.6311384160 -8.3808693835 18.6929460791 # SOLV-2818-TIP3-H2-HT + 8886 2819 60 -0.834 23.9022878131 -8.4551207988 14.1906249750 # SOLV-2819-TIP3-OH2-OT + 8887 2819 18 0.417 23.1022778160 -9.0042294947 14.0373889997 # SOLV-2819-TIP3-H1-HT + 8888 2819 18 0.417 24.5949870126 -9.1495688897 14.2559443192 # SOLV-2819-TIP3-H2-HT + 8889 2820 60 -0.834 19.4178185720 -12.7337678486 14.1227311883 # SOLV-2820-TIP3-OH2-OT + 8890 2820 18 0.417 19.7270969302 -13.2009830660 14.9270698783 # SOLV-2820-TIP3-H1-HT + 8891 2820 18 0.417 20.2449222744 -12.7218472792 13.6022768479 # SOLV-2820-TIP3-H2-HT + 8892 2821 60 -0.834 20.4722488407 -14.1433475523 16.3852863460 # SOLV-2821-TIP3-OH2-OT + 8893 2821 18 0.417 20.0129496075 -14.5895754895 17.1176400818 # SOLV-2821-TIP3-H1-HT + 8894 2821 18 0.417 20.8458967776 -14.8929751559 15.8770862743 # SOLV-2821-TIP3-H2-HT + 8895 2822 60 -0.834 21.6318234721 -16.0295053673 14.5906143794 # SOLV-2822-TIP3-OH2-OT + 8896 2822 18 0.417 21.5503646799 -15.7400089509 13.6534671056 # SOLV-2822-TIP3-H1-HT + 8897 2822 18 0.417 22.3552930408 -16.6574701588 14.5214308578 # SOLV-2822-TIP3-H2-HT + 8898 2823 60 -0.834 21.8719619295 -5.4759777684 15.9538969944 # SOLV-2823-TIP3-OH2-OT + 8899 2823 18 0.417 22.7553751792 -5.7652992908 15.7003895258 # SOLV-2823-TIP3-H1-HT + 8900 2823 18 0.417 21.7630784788 -4.7131154756 15.3553332202 # SOLV-2823-TIP3-H2-HT + 8901 2824 60 -0.834 15.2180642067 -10.7335099755 15.2319281363 # SOLV-2824-TIP3-OH2-OT + 8902 2824 18 0.417 16.1919209355 -10.7463269392 15.3568919956 # SOLV-2824-TIP3-H1-HT + 8903 2824 18 0.417 15.1036958101 -11.4506590312 14.5655519814 # SOLV-2824-TIP3-H2-HT + 8904 2825 60 -0.834 14.1016345285 -5.5407597964 20.4637631673 # SOLV-2825-TIP3-OH2-OT + 8905 2825 18 0.417 13.4755739336 -5.9203395952 19.8053210381 # SOLV-2825-TIP3-H1-HT + 8906 2825 18 0.417 14.2880134658 -6.3289128041 21.0129220793 # SOLV-2825-TIP3-H2-HT + 8907 2826 60 -0.834 14.6476904460 -7.6445392375 22.1810535077 # SOLV-2826-TIP3-OH2-OT + 8908 2826 18 0.417 14.0177298682 -8.2436663647 22.5958223319 # SOLV-2826-TIP3-H1-HT + 8909 2826 18 0.417 14.9652976930 -7.1365408014 22.9418024692 # SOLV-2826-TIP3-H2-HT + 8910 2827 60 -0.834 15.5927154253 -20.5699749831 23.6393051335 # SOLV-2827-TIP3-OH2-OT + 8911 2827 18 0.417 15.9541539799 -21.4626630519 23.4765442122 # SOLV-2827-TIP3-H1-HT + 8912 2827 18 0.417 16.0610626925 -20.3696855165 24.4681137533 # SOLV-2827-TIP3-H2-HT + 8913 2828 60 -0.834 14.2041654996 -21.7806802012 18.5883641419 # SOLV-2828-TIP3-OH2-OT + 8914 2828 18 0.417 13.2449647712 -21.6309900133 18.6708293824 # SOLV-2828-TIP3-H1-HT + 8915 2828 18 0.417 14.4549289746 -21.0271806785 18.0138214198 # SOLV-2828-TIP3-H2-HT + 8916 2829 60 -0.834 18.4076946665 -8.3212709787 23.1297813720 # SOLV-2829-TIP3-OH2-OT + 8917 2829 18 0.417 18.0981815279 -9.1998881798 23.3811133879 # SOLV-2829-TIP3-H1-HT + 8918 2829 18 0.417 19.3623735467 -8.5025787133 23.1128239228 # SOLV-2829-TIP3-H2-HT + 8919 2830 60 -0.834 16.8527058692 -23.1155819344 20.8379824617 # SOLV-2830-TIP3-OH2-OT + 8920 2830 18 0.417 16.2602817383 -23.4890915662 20.1741043807 # SOLV-2830-TIP3-H1-HT + 8921 2830 18 0.417 17.5921288000 -23.7711399090 20.8778039703 # SOLV-2830-TIP3-H2-HT + 8922 2831 60 -0.834 16.0929489765 -23.2048042129 16.9584500198 # SOLV-2831-TIP3-OH2-OT + 8923 2831 18 0.417 16.3830758680 -22.5146599204 16.3268044952 # SOLV-2831-TIP3-H1-HT + 8924 2831 18 0.417 15.4674994132 -22.7099420383 17.5224593286 # SOLV-2831-TIP3-H2-HT + 8925 2832 60 -0.834 21.5962316828 -22.8157709633 20.3661117675 # SOLV-2832-TIP3-OH2-OT + 8926 2832 18 0.417 22.3639934217 -22.4599419170 20.8231103130 # SOLV-2832-TIP3-H1-HT + 8927 2832 18 0.417 21.1259852566 -23.2078757942 21.1194597476 # SOLV-2832-TIP3-H2-HT + 8928 2833 60 -0.834 15.4733224756 -7.1694143453 17.4596274953 # SOLV-2833-TIP3-OH2-OT + 8929 2833 18 0.417 14.6614956772 -7.2523772761 16.9257684644 # SOLV-2833-TIP3-H1-HT + 8930 2833 18 0.417 15.6288003842 -6.2069450862 17.3448567431 # SOLV-2833-TIP3-H2-HT + 8931 2834 60 -0.834 17.3983232502 -21.6027480276 15.0390107946 # SOLV-2834-TIP3-OH2-OT + 8932 2834 18 0.417 17.8423484927 -22.3358252815 14.5659168331 # SOLV-2834-TIP3-H1-HT + 8933 2834 18 0.417 18.1224841371 -21.2773920011 15.6155053151 # SOLV-2834-TIP3-H2-HT + 8934 2835 60 -0.834 22.0734163684 -21.4668052395 17.8945934616 # SOLV-2835-TIP3-OH2-OT + 8935 2835 18 0.417 21.8080420941 -22.0375317164 18.6491528353 # SOLV-2835-TIP3-H1-HT + 8936 2835 18 0.417 22.2595361887 -20.6164010533 18.3436708679 # SOLV-2835-TIP3-H2-HT + 8937 2836 60 -0.834 17.1843480015 -6.6284440981 14.3911910203 # SOLV-2836-TIP3-OH2-OT + 8938 2836 18 0.417 16.9762481012 -6.8334485344 15.3128647159 # SOLV-2836-TIP3-H1-HT + 8939 2836 18 0.417 17.9919259547 -7.1773726664 14.2478112722 # SOLV-2836-TIP3-H2-HT + 8940 2837 60 -0.834 -11.8231641296 4.9416020292 20.6240172310 # SOLV-2837-TIP3-OH2-OT + 8941 2837 18 0.417 -12.0285126554 5.8778564471 20.3941028389 # SOLV-2837-TIP3-H1-HT + 8942 2837 18 0.417 -12.5474186630 4.4996172040 20.1527865110 # SOLV-2837-TIP3-H2-HT + 8943 2838 60 -0.834 -9.4511612088 7.0728750153 22.8050624556 # SOLV-2838-TIP3-OH2-OT + 8944 2838 18 0.417 -10.1794662802 6.4474094907 22.8694473411 # SOLV-2838-TIP3-H1-HT + 8945 2838 18 0.417 -9.5087556006 7.5116783021 23.6744374974 # SOLV-2838-TIP3-H2-HT + 8946 2839 60 -0.834 -23.4746568466 2.4322229037 19.7051794575 # SOLV-2839-TIP3-OH2-OT + 8947 2839 18 0.417 -24.3841998396 2.7142708698 19.8628646943 # SOLV-2839-TIP3-H1-HT + 8948 2839 18 0.417 -23.6148788845 1.5542836794 19.3213196495 # SOLV-2839-TIP3-H2-HT + 8949 2840 60 -0.834 -12.1951013348 12.5245175257 22.5208388214 # SOLV-2840-TIP3-OH2-OT + 8950 2840 18 0.417 -11.6938090596 11.8063737582 22.0903904414 # SOLV-2840-TIP3-H1-HT + 8951 2840 18 0.417 -12.5872867498 12.0341462342 23.2764299659 # SOLV-2840-TIP3-H2-HT + 8952 2841 60 -0.834 -18.1960259105 -0.9688421811 22.3213749824 # SOLV-2841-TIP3-OH2-OT + 8953 2841 18 0.417 -18.1929733565 -0.1221104678 21.8371389535 # SOLV-2841-TIP3-H1-HT + 8954 2841 18 0.417 -18.7317068360 -1.5247954108 21.7200319448 # SOLV-2841-TIP3-H2-HT + 8955 2842 60 -0.834 -10.4751715485 -0.6497043432 20.2657224236 # SOLV-2842-TIP3-OH2-OT + 8956 2842 18 0.417 -9.9777681241 -1.0859163067 21.0011292148 # SOLV-2842-TIP3-H1-HT + 8957 2842 18 0.417 -9.7382293120 -0.2577483295 19.7629977361 # SOLV-2842-TIP3-H2-HT + 8958 2843 60 -0.834 -21.9363076062 1.3287714939 22.5333666790 # SOLV-2843-TIP3-OH2-OT + 8959 2843 18 0.417 -21.5932492340 1.1233871812 23.4313714613 # SOLV-2843-TIP3-H1-HT + 8960 2843 18 0.417 -21.5643683179 0.6053348314 22.0025774794 # SOLV-2843-TIP3-H2-HT + 8961 2844 60 -0.834 -16.5555823976 2.6909521273 22.2638554976 # SOLV-2844-TIP3-OH2-OT + 8962 2844 18 0.417 -15.7580176315 2.1398613163 22.4358000570 # SOLV-2844-TIP3-H1-HT + 8963 2844 18 0.417 -17.0851168265 2.0906292897 21.6940319495 # SOLV-2844-TIP3-H2-HT + 8964 2845 60 -0.834 -12.4782976548 7.3399175590 19.6053044342 # SOLV-2845-TIP3-OH2-OT + 8965 2845 18 0.417 -12.4421394051 7.5628690278 18.6631504163 # SOLV-2845-TIP3-H1-HT + 8966 2845 18 0.417 -12.8547300843 8.1728552586 19.9709655447 # SOLV-2845-TIP3-H2-HT + 8967 2846 60 -0.834 -9.2826300190 -1.8157098731 22.3524962094 # SOLV-2846-TIP3-OH2-OT + 8968 2846 18 0.417 -9.8227191192 -2.6195948121 22.5041876366 # SOLV-2846-TIP3-H1-HT + 8969 2846 18 0.417 -8.7930850441 -1.7382115099 23.1954433594 # SOLV-2846-TIP3-H2-HT + 8970 2847 60 -0.834 -22.4970752782 7.0852080520 17.9427450015 # SOLV-2847-TIP3-OH2-OT + 8971 2847 18 0.417 -23.4452769290 7.2635087074 17.8782573044 # SOLV-2847-TIP3-H1-HT + 8972 2847 18 0.417 -22.1962981018 7.8767923603 18.4506888273 # SOLV-2847-TIP3-H2-HT + 8973 2848 60 -0.834 -15.6967795086 -4.8340291050 23.2928320865 # SOLV-2848-TIP3-OH2-OT + 8974 2848 18 0.417 -15.5213704780 -5.6888184969 23.7155627513 # SOLV-2848-TIP3-H1-HT + 8975 2848 18 0.417 -16.2986173880 -4.4323111906 23.9359592322 # SOLV-2848-TIP3-H2-HT + 8976 2849 60 -0.834 -10.7886209803 10.6829698168 20.9857548973 # SOLV-2849-TIP3-OH2-OT + 8977 2849 18 0.417 -10.3173355555 9.8381230554 20.7950664105 # SOLV-2849-TIP3-H1-HT + 8978 2849 18 0.417 -10.0148964300 11.2934021891 20.9931674497 # SOLV-2849-TIP3-H2-HT + 8979 2850 60 -0.834 -9.4531840207 8.4002446787 20.3232099558 # SOLV-2850-TIP3-OH2-OT + 8980 2850 18 0.417 -9.5945096839 7.6773041266 19.6992748474 # SOLV-2850-TIP3-H1-HT + 8981 2850 18 0.417 -9.3439808854 7.9232070005 21.1726605163 # SOLV-2850-TIP3-H2-HT + 8982 2851 60 -0.834 -13.3015420729 4.0088581291 18.4064419279 # SOLV-2851-TIP3-OH2-OT + 8983 2851 18 0.417 -13.9342103268 4.7037758439 18.1320495771 # SOLV-2851-TIP3-H1-HT + 8984 2851 18 0.417 -12.5942794286 4.1097568160 17.7398992093 # SOLV-2851-TIP3-H2-HT + 8985 2852 60 -0.834 -13.1566135463 2.6826769216 14.9508973638 # SOLV-2852-TIP3-OH2-OT + 8986 2852 18 0.417 -12.6441969386 2.8942947435 15.7554807859 # SOLV-2852-TIP3-H1-HT + 8987 2852 18 0.417 -12.5076939660 2.1074691847 14.4891565938 # SOLV-2852-TIP3-H2-HT + 8988 2853 60 -0.834 -9.7292684302 4.2200375469 19.0597539989 # SOLV-2853-TIP3-OH2-OT + 8989 2853 18 0.417 -10.4188681445 4.4733064446 19.7169179364 # SOLV-2853-TIP3-H1-HT + 8990 2853 18 0.417 -9.1357683356 3.6815275642 19.6270342837 # SOLV-2853-TIP3-H2-HT + 8991 2854 60 -0.834 -18.1426916677 4.7157244046 21.2622243164 # SOLV-2854-TIP3-OH2-OT + 8992 2854 18 0.417 -18.3541887582 4.2753146871 20.4077173941 # SOLV-2854-TIP3-H1-HT + 8993 2854 18 0.417 -17.4945547611 4.1049399353 21.6601101831 # SOLV-2854-TIP3-H2-HT + 8994 2855 60 -0.834 -17.0900421757 7.5930813668 22.9376877635 # SOLV-2855-TIP3-OH2-OT + 8995 2855 18 0.417 -17.7577922925 7.5314607540 22.3623411645 # SOLV-2855-TIP3-H1-HT + 8996 2855 18 0.417 -16.9636653697 8.6318780848 22.9179195567 # SOLV-2855-TIP3-H2-HT + 8997 2856 60 -0.834 -11.0937918067 3.5623369744 16.7597253629 # SOLV-2856-TIP3-OH2-OT + 8998 2856 18 0.417 -10.5197737898 3.8857779415 17.4911212182 # SOLV-2856-TIP3-H1-HT + 8999 2856 18 0.417 -10.5891313974 3.8727022151 15.9697449324 # SOLV-2856-TIP3-H2-HT + 9000 2857 60 -0.834 -13.2554511301 9.8469857491 20.2778229136 # SOLV-2857-TIP3-OH2-OT + 9001 2857 18 0.417 -12.3862324855 10.1493419032 20.6188506703 # SOLV-2857-TIP3-H1-HT + 9002 2857 18 0.417 -13.7855349577 10.6463375481 20.3114042864 # SOLV-2857-TIP3-H2-HT + 9003 2858 60 -0.834 -7.3326500700 -4.9941258376 16.7006237475 # SOLV-2858-TIP3-OH2-OT + 9004 2858 18 0.417 -8.2000050219 -4.6944532961 17.0440585063 # SOLV-2858-TIP3-H1-HT + 9005 2858 18 0.417 -6.9564838218 -4.1440740029 16.3856082812 # SOLV-2858-TIP3-H2-HT + 9006 2859 60 -0.834 -19.6678733301 3.7875278402 18.8657023378 # SOLV-2859-TIP3-OH2-OT + 9007 2859 18 0.417 -19.8971146770 4.5020927234 18.2305207502 # SOLV-2859-TIP3-H1-HT + 9008 2859 18 0.417 -19.5560511108 3.0316937827 18.2717622492 # SOLV-2859-TIP3-H2-HT + 9009 2860 60 -0.834 -6.0970780586 9.4246196785 15.2561837709 # SOLV-2860-TIP3-OH2-OT + 9010 2860 18 0.417 -5.8587676169 10.3768094168 15.2838006592 # SOLV-2860-TIP3-H1-HT + 9011 2860 18 0.417 -5.2082168456 9.0098397286 15.2164272950 # SOLV-2860-TIP3-H2-HT + 9012 2861 60 -0.834 -14.0507722239 13.0955397228 18.5438110954 # SOLV-2861-TIP3-OH2-OT + 9013 2861 18 0.417 -13.6378330299 12.9669023052 17.6738332430 # SOLV-2861-TIP3-H1-HT + 9014 2861 18 0.417 -13.5035258355 13.7745805189 18.9722429322 # SOLV-2861-TIP3-H2-HT + 9015 2862 60 -0.834 -19.9131449888 11.9683200330 20.7436189117 # SOLV-2862-TIP3-OH2-OT + 9016 2862 18 0.417 -19.4552927463 11.4744944449 21.4566620831 # SOLV-2862-TIP3-H1-HT + 9017 2862 18 0.417 -20.7968532133 11.5752091113 20.8726111365 # SOLV-2862-TIP3-H2-HT + 9018 2863 60 -0.834 -10.7586598505 12.3269461017 15.6331831052 # SOLV-2863-TIP3-OH2-OT + 9019 2863 18 0.417 -10.2527079478 11.5783457084 15.2446974331 # SOLV-2863-TIP3-H1-HT + 9020 2863 18 0.417 -10.6112066365 12.1891287000 16.5897266739 # SOLV-2863-TIP3-H2-HT + 9021 2864 60 -0.834 -11.0422649959 12.2322131803 18.4761574430 # SOLV-2864-TIP3-OH2-OT + 9022 2864 18 0.417 -11.8897698597 11.8269666758 18.7082579652 # SOLV-2864-TIP3-H1-HT + 9023 2864 18 0.417 -10.4758134202 11.8774171112 19.1851069067 # SOLV-2864-TIP3-H2-HT + 9024 2865 60 -0.834 -9.6783988738 4.1363781619 14.4957222719 # SOLV-2865-TIP3-OH2-OT + 9025 2865 18 0.417 -9.7018633442 4.1849684254 13.5212756218 # SOLV-2865-TIP3-H1-HT + 9026 2865 18 0.417 -8.7346050135 4.3433303414 14.6559605719 # SOLV-2865-TIP3-H2-HT + 9027 2866 60 -0.834 -14.0041162538 -1.7408135740 15.2983389301 # SOLV-2866-TIP3-OH2-OT + 9028 2866 18 0.417 -14.5222267128 -1.8520411732 16.1206264444 # SOLV-2866-TIP3-H1-HT + 9029 2866 18 0.417 -14.4728410831 -2.3931038499 14.7339384695 # SOLV-2866-TIP3-H2-HT + 9030 2867 60 -0.834 -18.2355437726 1.2219642514 20.6229096013 # SOLV-2867-TIP3-OH2-OT + 9031 2867 18 0.417 -19.1775258081 1.0386519083 20.4174300146 # SOLV-2867-TIP3-H1-HT + 9032 2867 18 0.417 -17.8405769411 0.9256715629 19.7729904577 # SOLV-2867-TIP3-H2-HT + 9033 2868 60 -0.834 -12.7371812342 1.5766752795 19.5064244883 # SOLV-2868-TIP3-OH2-OT + 9034 2868 18 0.417 -12.9638784167 2.4429575978 19.1045571582 # SOLV-2868-TIP3-H1-HT + 9035 2868 18 0.417 -12.0303994396 1.2530398765 18.9106236968 # SOLV-2868-TIP3-H2-HT + 9036 2869 60 -0.834 -11.8205715500 1.1157371098 22.0430211095 # SOLV-2869-TIP3-OH2-OT + 9037 2869 18 0.417 -12.2075703775 1.5582950635 21.2595153903 # SOLV-2869-TIP3-H1-HT + 9038 2869 18 0.417 -11.4368810898 0.3403573380 21.5847689356 # SOLV-2869-TIP3-H2-HT + 9039 2870 60 -0.834 -17.3275091535 -1.3686080250 13.9895622103 # SOLV-2870-TIP3-OH2-OT + 9040 2870 18 0.417 -17.6862503440 -1.5043162951 14.8900577507 # SOLV-2870-TIP3-H1-HT + 9041 2870 18 0.417 -17.8374441874 -0.5911311066 13.6962790174 # SOLV-2870-TIP3-H2-HT + 9042 2871 60 -0.834 -22.9820519161 -1.2248459683 20.8977485017 # SOLV-2871-TIP3-OH2-OT + 9043 2871 18 0.417 -22.7244909593 -1.3833599430 21.8338701883 # SOLV-2871-TIP3-H1-HT + 9044 2871 18 0.417 -22.8298933845 -2.1011065568 20.5121692383 # SOLV-2871-TIP3-H2-HT + 9045 2872 60 -0.834 -22.4965592534 -0.5040983324 17.2828665933 # SOLV-2872-TIP3-OH2-OT + 9046 2872 18 0.417 -21.9634510769 0.1146161295 16.7408006951 # SOLV-2872-TIP3-H1-HT + 9047 2872 18 0.417 -23.0360573912 -0.8974626263 16.5712028954 # SOLV-2872-TIP3-H2-HT + 9048 2873 60 -0.834 -15.4968269584 -1.3200639866 21.4795213561 # SOLV-2873-TIP3-OH2-OT + 9049 2873 18 0.417 -16.3102018620 -1.2876710793 22.0119266182 # SOLV-2873-TIP3-H1-HT + 9050 2873 18 0.417 -14.8995303812 -1.8270642590 22.0690506944 # SOLV-2873-TIP3-H2-HT + 9051 2874 60 -0.834 -20.6842071319 0.2503403784 20.0591182018 # SOLV-2874-TIP3-OH2-OT + 9052 2874 18 0.417 -21.5670250777 -0.0294078585 19.7725126913 # SOLV-2874-TIP3-H1-HT + 9053 2874 18 0.417 -20.2373872192 -0.6261973884 20.0490218144 # SOLV-2874-TIP3-H2-HT + 9054 2875 60 -0.834 -17.5069374182 0.3489079215 18.1649687098 # SOLV-2875-TIP3-OH2-OT + 9055 2875 18 0.417 -16.5340272024 0.3380092093 18.2936557068 # SOLV-2875-TIP3-H1-HT + 9056 2875 18 0.417 -17.6253096806 0.8829877895 17.3495361398 # SOLV-2875-TIP3-H2-HT + 9057 2876 60 -0.834 -18.1167536923 1.6648870485 15.8327573300 # SOLV-2876-TIP3-OH2-OT + 9058 2876 18 0.417 -18.6831611091 1.3090800093 15.1243957502 # SOLV-2876-TIP3-H1-HT + 9059 2876 18 0.417 -17.3403648958 1.9685284485 15.3189030268 # SOLV-2876-TIP3-H2-HT + 9060 2877 60 -0.834 -14.3957177391 1.2280268117 23.0834480361 # SOLV-2877-TIP3-OH2-OT + 9061 2877 18 0.417 -13.4866584439 1.1271865144 22.7381581857 # SOLV-2877-TIP3-H1-HT + 9062 2877 18 0.417 -14.4398247257 0.5209100486 23.7399702232 # SOLV-2877-TIP3-H2-HT + 9063 2878 60 -0.834 -19.6364750951 -2.2592878661 20.2326942143 # SOLV-2878-TIP3-OH2-OT + 9064 2878 18 0.417 -20.2140332492 -3.0438638335 20.3861004957 # SOLV-2878-TIP3-H1-HT + 9065 2878 18 0.417 -18.9562513066 -2.6517998992 19.6701260815 # SOLV-2878-TIP3-H2-HT + 9066 2879 60 -0.834 -15.1062027872 5.9456822465 17.5771570562 # SOLV-2879-TIP3-OH2-OT + 9067 2879 18 0.417 -15.8735276212 5.5632409804 17.1022912014 # SOLV-2879-TIP3-H1-HT + 9068 2879 18 0.417 -15.5264521687 6.2004093236 18.4325879598 # SOLV-2879-TIP3-H2-HT + 9069 2880 60 -0.834 -11.4272938884 -1.3018294966 16.0069472596 # SOLV-2880-TIP3-OH2-OT + 9070 2880 18 0.417 -12.3846860120 -1.3068423773 15.7708344264 # SOLV-2880-TIP3-H1-HT + 9071 2880 18 0.417 -11.3057421884 -0.4363424977 16.4484581398 # SOLV-2880-TIP3-H2-HT + 9072 2881 60 -0.834 -10.7400080809 0.9005831764 17.5731662060 # SOLV-2881-TIP3-OH2-OT + 9073 2881 18 0.417 -9.8245776569 0.7577801394 17.8836150774 # SOLV-2881-TIP3-H1-HT + 9074 2881 18 0.417 -10.7070422585 1.8175514286 17.2406703536 # SOLV-2881-TIP3-H2-HT + 9075 2882 60 -0.834 -20.4074056240 4.9125978620 22.9165050507 # SOLV-2882-TIP3-OH2-OT + 9076 2882 18 0.417 -19.5128898954 5.0329265264 22.5915781180 # SOLV-2882-TIP3-H1-HT + 9077 2882 18 0.417 -20.2444639337 5.0649933903 23.8676154734 # SOLV-2882-TIP3-H2-HT + 9078 2883 60 -0.834 -13.0122186732 7.5255455177 16.7448779117 # SOLV-2883-TIP3-OH2-OT + 9079 2883 18 0.417 -13.4131856064 8.4188428807 16.8827774642 # SOLV-2883-TIP3-H1-HT + 9080 2883 18 0.417 -13.7533534754 6.9428604273 17.0122475381 # SOLV-2883-TIP3-H2-HT + 9081 2884 60 -0.834 -6.0305791100 1.3125885730 17.2683432292 # SOLV-2884-TIP3-OH2-OT + 9082 2884 18 0.417 -6.4821243273 1.1192030661 16.4113772278 # SOLV-2884-TIP3-H1-HT + 9083 2884 18 0.417 -5.8036025630 2.2523880891 17.0783425638 # SOLV-2884-TIP3-H2-HT + 9084 2885 60 -0.834 -7.3918256142 9.8618140523 17.6976837391 # SOLV-2885-TIP3-OH2-OT + 9085 2885 18 0.417 -7.8635804988 9.0758688305 17.9996716793 # SOLV-2885-TIP3-H1-HT + 9086 2885 18 0.417 -7.0286332947 9.5787638276 16.8361327540 # SOLV-2885-TIP3-H2-HT + 9087 2886 60 -0.834 -17.9318586976 9.3134114772 19.7931383403 # SOLV-2886-TIP3-OH2-OT + 9088 2886 18 0.417 -17.4101275997 10.0558922480 20.0866599617 # SOLV-2886-TIP3-H1-HT + 9089 2886 18 0.417 -18.6032405222 9.2863543809 20.5126925394 # SOLV-2886-TIP3-H2-HT + 9090 2887 60 -0.834 -21.8941641163 3.7612100410 15.3720546093 # SOLV-2887-TIP3-OH2-OT + 9091 2887 18 0.417 -21.1695881934 4.2647161275 15.8050197184 # SOLV-2887-TIP3-H1-HT + 9092 2887 18 0.417 -22.6442318038 4.2118051442 15.7802576503 # SOLV-2887-TIP3-H2-HT + 9093 2888 60 -0.834 -16.5226220390 6.5898581504 19.8602522236 # SOLV-2888-TIP3-OH2-OT + 9094 2888 18 0.417 -16.7854856975 7.5063363796 20.1002363316 # SOLV-2888-TIP3-H1-HT + 9095 2888 18 0.417 -16.9518550187 6.0564002360 20.5355111854 # SOLV-2888-TIP3-H2-HT + 9096 2889 60 -0.834 -17.4817101550 11.9532044253 19.5894926903 # SOLV-2889-TIP3-OH2-OT + 9097 2889 18 0.417 -18.4395545002 11.9281741813 19.8202474191 # SOLV-2889-TIP3-H1-HT + 9098 2889 18 0.417 -17.1511918381 12.6810778952 20.1532889972 # SOLV-2889-TIP3-H2-HT + 9099 2890 60 -0.834 -9.7162460435 7.9265678467 15.6456018093 # SOLV-2890-TIP3-OH2-OT + 9100 2890 18 0.417 -9.4301212824 7.4680482238 16.4695208421 # SOLV-2890-TIP3-H1-HT + 9101 2890 18 0.417 -10.6630966186 7.7215206719 15.6488918016 # SOLV-2890-TIP3-H2-HT + 9102 2891 60 -0.834 -5.4412478008 12.1004820980 15.6765978842 # SOLV-2891-TIP3-OH2-OT + 9103 2891 18 0.417 -4.8586955737 12.8265321383 15.4023044869 # SOLV-2891-TIP3-H1-HT + 9104 2891 18 0.417 -6.2207896436 12.6147417854 15.9742874068 # SOLV-2891-TIP3-H2-HT + 9105 2892 60 -0.834 -8.8571339644 6.5429725146 17.8439480508 # SOLV-2892-TIP3-OH2-OT + 9106 2892 18 0.417 -9.1866506721 5.7171155626 18.2513183952 # SOLV-2892-TIP3-H1-HT + 9107 2892 18 0.417 -7.8900906988 6.3728347528 17.8724856525 # SOLV-2892-TIP3-H2-HT + 9108 2893 60 -0.834 -15.9020631963 8.9512145706 14.0032655207 # SOLV-2893-TIP3-OH2-OT + 9109 2893 18 0.417 -15.8632873297 8.0782787796 13.5651361110 # SOLV-2893-TIP3-H1-HT + 9110 2893 18 0.417 -16.3268851147 8.7111959148 14.8550945401 # SOLV-2893-TIP3-H2-HT + 9111 2894 60 -0.834 -17.1092663293 8.4847157810 16.4069482393 # SOLV-2894-TIP3-OH2-OT + 9112 2894 18 0.417 -16.6823090305 7.9843254621 17.1101862621 # SOLV-2894-TIP3-H1-HT + 9113 2894 18 0.417 -17.0351796964 9.4006106262 16.7619758547 # SOLV-2894-TIP3-H2-HT + 9114 2895 60 -0.834 -20.5449140488 5.5430339588 16.9263852521 # SOLV-2895-TIP3-OH2-OT + 9115 2895 18 0.417 -21.2640817613 6.0696349354 17.3599334040 # SOLV-2895-TIP3-H1-HT + 9116 2895 18 0.417 -20.0933770370 6.2873008516 16.4811087493 # SOLV-2895-TIP3-H2-HT + 9117 2896 60 -0.834 -11.7410406597 -2.4732418519 18.5648588589 # SOLV-2896-TIP3-OH2-OT + 9118 2896 18 0.417 -11.6374015975 -2.0862010414 17.6720327506 # SOLV-2896-TIP3-H1-HT + 9119 2896 18 0.417 -11.3484556086 -1.7728151397 19.1313384987 # SOLV-2896-TIP3-H2-HT + 9120 2897 60 -0.834 -14.1060186503 10.0028894686 16.9943773503 # SOLV-2897-TIP3-OH2-OT + 9121 2897 18 0.417 -14.9988146658 10.3234869603 17.2374251520 # SOLV-2897-TIP3-H1-HT + 9122 2897 18 0.417 -13.7409683707 10.8134474803 16.6100381144 # SOLV-2897-TIP3-H2-HT + 9123 2898 60 -0.834 -14.9473573879 -0.0351591827 19.1561393811 # SOLV-2898-TIP3-OH2-OT + 9124 2898 18 0.417 -14.1629975424 0.5203106707 19.3520644426 # SOLV-2898-TIP3-H1-HT + 9125 2898 18 0.417 -15.1219459013 -0.4235343598 20.0477703200 # SOLV-2898-TIP3-H2-HT + 9126 2899 60 -0.834 -14.0526925136 -3.4561830851 19.7134896220 # SOLV-2899-TIP3-OH2-OT + 9127 2899 18 0.417 -14.0231741192 -2.9968526093 20.5725623519 # SOLV-2899-TIP3-H1-HT + 9128 2899 18 0.417 -13.2062294353 -3.1470130373 19.3158959372 # SOLV-2899-TIP3-H2-HT + 9129 2900 60 -0.834 -16.6026749877 11.0481195418 17.2176634839 # SOLV-2900-TIP3-OH2-OT + 9130 2900 18 0.417 -16.7153843393 11.8786431351 16.7218208908 # SOLV-2900-TIP3-H1-HT + 9131 2900 18 0.417 -16.9454712419 11.3076470642 18.1028279029 # SOLV-2900-TIP3-H2-HT + 9132 2901 60 -0.834 -18.0563661951 -1.9141396786 16.6146047629 # SOLV-2901-TIP3-OH2-OT + 9133 2901 18 0.417 -18.1243102038 -1.1532319914 17.2227923723 # SOLV-2901-TIP3-H1-HT + 9134 2901 18 0.417 -17.1728556949 -2.2493056532 16.8805352759 # SOLV-2901-TIP3-H2-HT + 9135 2902 60 -0.834 -9.4590551496 2.1323214194 23.1216594891 # SOLV-2902-TIP3-OH2-OT + 9136 2902 18 0.417 -10.3533160145 1.8154579290 22.8711875283 # SOLV-2902-TIP3-H1-HT + 9137 2902 18 0.417 -9.2425258730 1.5618373047 23.8743493193 # SOLV-2902-TIP3-H2-HT + 9138 2903 60 -0.834 -19.8364431195 7.9271767584 15.6183028973 # SOLV-2903-TIP3-OH2-OT + 9139 2903 18 0.417 -19.1201628144 8.3992158761 16.0819653451 # SOLV-2903-TIP3-H1-HT + 9140 2903 18 0.417 -19.3138394724 7.4630488886 14.9347496788 # SOLV-2903-TIP3-H2-HT + 9141 2904 60 -0.834 -21.6485107135 1.0318394150 15.2506311522 # SOLV-2904-TIP3-OH2-OT + 9142 2904 18 0.417 -21.7188588583 2.0040080868 15.3060543954 # SOLV-2904-TIP3-H1-HT + 9143 2904 18 0.417 -22.1033592870 0.8158387937 14.4311827376 # SOLV-2904-TIP3-H2-HT + 9144 2905 60 -0.834 -20.7380477660 -4.1013682094 23.5232026058 # SOLV-2905-TIP3-OH2-OT + 9145 2905 18 0.417 -20.7388689935 -4.4638923573 22.6201993252 # SOLV-2905-TIP3-H1-HT + 9146 2905 18 0.417 -20.8204094403 -4.9257987415 24.0643139450 # SOLV-2905-TIP3-H2-HT + 9147 2906 60 -0.834 -21.8118355742 9.2611208603 19.4872780655 # SOLV-2906-TIP3-OH2-OT + 9148 2906 18 0.417 -22.0139144504 9.5994790434 20.3866921563 # SOLV-2906-TIP3-H1-HT + 9149 2906 18 0.417 -21.6907499468 10.0756331049 18.9722233504 # SOLV-2906-TIP3-H2-HT + 9150 2907 60 -0.834 -13.8001447773 10.7217716398 13.8981991796 # SOLV-2907-TIP3-OH2-OT + 9151 2907 18 0.417 -14.4687796265 10.0113385266 14.0304356846 # SOLV-2907-TIP3-H1-HT + 9152 2907 18 0.417 -13.0323416010 10.2132310471 13.5618281281 # SOLV-2907-TIP3-H2-HT + 9153 2908 60 -0.834 -9.4377765069 10.3342368393 14.2864976824 # SOLV-2908-TIP3-OH2-OT + 9154 2908 18 0.417 -9.3142130482 9.5015606751 14.7857172750 # SOLV-2908-TIP3-H1-HT + 9155 2908 18 0.417 -8.6748048204 10.3350177049 13.6731485505 # SOLV-2908-TIP3-H2-HT + 9156 2909 60 -0.834 -18.3533305396 6.1328582781 14.1864578089 # SOLV-2909-TIP3-OH2-OT + 9157 2909 18 0.417 -18.0069232375 5.6809727619 14.9835141685 # SOLV-2909-TIP3-H1-HT + 9158 2909 18 0.417 -17.5139493911 6.2771509447 13.6983309642 # SOLV-2909-TIP3-H2-HT + 9159 2910 60 -0.834 -12.5903011517 7.4838154561 14.0344967214 # SOLV-2910-TIP3-OH2-OT + 9160 2910 18 0.417 -12.8513186018 7.4592038522 14.9774159894 # SOLV-2910-TIP3-H1-HT + 9161 2910 18 0.417 -12.7462649805 6.5552193389 13.7613756072 # SOLV-2910-TIP3-H2-HT + 9162 2911 60 -0.834 -17.1759862817 4.6369553868 16.2705313298 # SOLV-2911-TIP3-OH2-OT + 9163 2911 18 0.417 -17.6904854876 4.0430879707 16.8276152259 # SOLV-2911-TIP3-H1-HT + 9164 2911 18 0.417 -16.6742761846 3.9907604846 15.7262233626 # SOLV-2911-TIP3-H2-HT + 9165 2912 60 -0.834 -15.9003118259 2.8249656232 14.6871435981 # SOLV-2912-TIP3-OH2-OT + 9166 2912 18 0.417 -15.9074520980 3.2092323087 13.7823529393 # SOLV-2912-TIP3-H1-HT + 9167 2912 18 0.417 -14.9350039861 2.7521405407 14.8556758221 # SOLV-2912-TIP3-H2-HT + 9168 2913 60 -0.834 -7.0210747032 4.8666487461 14.3429352588 # SOLV-2913-TIP3-OH2-OT + 9169 2913 18 0.417 -6.9856962687 4.6725589888 13.3852666810 # SOLV-2913-TIP3-H1-HT + 9170 2913 18 0.417 -7.0967822387 5.8493380129 14.2980869039 # SOLV-2913-TIP3-H2-HT + 9171 2914 60 -0.834 -15.9877805120 13.6580494473 16.0393498002 # SOLV-2914-TIP3-OH2-OT + 9172 2914 18 0.417 -15.1320756816 13.1869947972 15.9464028786 # SOLV-2914-TIP3-H1-HT + 9173 2914 18 0.417 -15.9765285010 14.1838390892 15.2100543516 # SOLV-2914-TIP3-H2-HT + 9174 2915 60 -0.834 -22.3502424936 8.4141418431 14.5085221312 # SOLV-2915-TIP3-OH2-OT + 9175 2915 18 0.417 -21.5971938959 8.2772936771 15.1269814489 # SOLV-2915-TIP3-H1-HT + 9176 2915 18 0.417 -22.5963225687 7.4960476302 14.2883717444 # SOLV-2915-TIP3-H2-HT + 9177 2916 60 -0.834 -6.1696276309 5.8765651230 18.0921200843 # SOLV-2916-TIP3-OH2-OT + 9178 2916 18 0.417 -5.3603091753 6.4264602030 18.1601243599 # SOLV-2916-TIP3-H1-HT + 9179 2916 18 0.417 -6.0168444132 5.2185677712 18.8084262766 # SOLV-2916-TIP3-H2-HT + 9180 2917 60 -0.834 -5.7689415565 3.8875650440 19.9232596987 # SOLV-2917-TIP3-OH2-OT + 9181 2917 18 0.417 -6.5670435082 3.4437860625 20.2725412238 # SOLV-2917-TIP3-H1-HT + 9182 2917 18 0.417 -5.2148619412 3.9894423741 20.7321171504 # SOLV-2917-TIP3-H2-HT + 9183 2918 60 -0.834 -5.5003866484 3.8566921035 16.3648766690 # SOLV-2918-TIP3-OH2-OT + 9184 2918 18 0.417 -6.0498967358 4.1275248480 15.5945846707 # SOLV-2918-TIP3-H1-HT + 9185 2918 18 0.417 -5.7388502165 4.5714905550 16.9902012825 # SOLV-2918-TIP3-H2-HT + 9186 2919 60 -0.834 -7.1652521258 1.0352231700 14.8359039810 # SOLV-2919-TIP3-OH2-OT + 9187 2919 18 0.417 -7.2525450492 1.5310291933 14.0140383206 # SOLV-2919-TIP3-H1-HT + 9188 2919 18 0.417 -7.4095430772 0.1352817312 14.5263574445 # SOLV-2919-TIP3-H2-HT + 9189 2920 60 -0.834 -8.1536004753 2.5526482896 20.6720661862 # SOLV-2920-TIP3-OH2-OT + 9190 2920 18 0.417 -8.1704772072 1.6479098216 20.3094454399 # SOLV-2920-TIP3-H1-HT + 9191 2920 18 0.417 -8.5693720770 2.4288782096 21.5518896205 # SOLV-2920-TIP3-H2-HT + 9192 2921 60 -0.834 -7.8751870110 -1.4105981876 13.9178504171 # SOLV-2921-TIP3-OH2-OT + 9193 2921 18 0.417 -7.4240890500 -2.0093519811 14.5472086082 # SOLV-2921-TIP3-H1-HT + 9194 2921 18 0.417 -8.7141569897 -1.8698164809 13.7332698801 # SOLV-2921-TIP3-H2-HT + 9195 2922 60 -0.834 -8.2020275147 0.2350023544 18.8649696322 # SOLV-2922-TIP3-OH2-OT + 9196 2922 18 0.417 -7.9245859398 -0.7113159876 18.9139765827 # SOLV-2922-TIP3-H1-HT + 9197 2922 18 0.417 -7.4328949866 0.6128312419 18.3922457178 # SOLV-2922-TIP3-H2-HT + 9198 2923 60 -0.834 -7.6554160384 -2.4827713440 18.9743502485 # SOLV-2923-TIP3-OH2-OT + 9199 2923 18 0.417 -7.4694940131 -2.9187711792 19.8343852300 # SOLV-2923-TIP3-H1-HT + 9200 2923 18 0.417 -8.3226399241 -3.0978230597 18.6061603762 # SOLV-2923-TIP3-H2-HT + 9201 2924 60 -0.834 -22.1078090782 -1.7413989978 23.4824338696 # SOLV-2924-TIP3-OH2-OT + 9202 2924 18 0.417 -21.6059758465 -2.5910548886 23.4553634322 # SOLV-2924-TIP3-H1-HT + 9203 2924 18 0.417 -21.7646513017 -1.3970156136 24.3213790705 # SOLV-2924-TIP3-H2-HT + 9204 2925 60 -0.834 -6.1286843943 -2.7670458967 15.6174443033 # SOLV-2925-TIP3-OH2-OT + 9205 2925 18 0.417 -5.6371882006 -3.3260437028 14.9804011416 # SOLV-2925-TIP3-H1-HT + 9206 2925 18 0.417 -5.4378706601 -2.1388594984 15.9167286753 # SOLV-2925-TIP3-H2-HT + 9207 2926 60 -0.834 -23.1887639844 -2.8194952819 18.4212448519 # SOLV-2926-TIP3-OH2-OT + 9208 2926 18 0.417 -24.1005925519 -2.7217689076 18.0965676168 # SOLV-2926-TIP3-H1-HT + 9209 2926 18 0.417 -22.8262115902 -1.9288185827 18.1990030833 # SOLV-2926-TIP3-H2-HT + 9210 2927 60 -0.834 -8.8364888898 12.4385779449 20.6507687114 # SOLV-2927-TIP3-OH2-OT + 9211 2927 18 0.417 -7.9918432522 12.4106720085 20.1588907985 # SOLV-2927-TIP3-H1-HT + 9212 2927 18 0.417 -8.5366720279 12.7538632281 21.5327686189 # SOLV-2927-TIP3-H2-HT + 9213 2928 60 -0.834 -19.0528531606 10.3619895408 22.8978415521 # SOLV-2928-TIP3-OH2-OT + 9214 2928 18 0.417 -20.0121909392 10.2839125134 22.7821265524 # SOLV-2928-TIP3-H1-HT + 9215 2928 18 0.417 -19.0274489282 10.6383719374 23.8389334560 # SOLV-2928-TIP3-H2-HT + 9216 2929 60 -0.834 -13.7491497202 -2.9471666560 22.7070050904 # SOLV-2929-TIP3-OH2-OT + 9217 2929 18 0.417 -14.2867822990 -3.7078591053 23.0135835120 # SOLV-2929-TIP3-H1-HT + 9218 2929 18 0.417 -12.8415459660 -3.2589557038 22.8526510894 # SOLV-2929-TIP3-H2-HT + 9219 2930 60 -0.834 -8.1768171702 -5.0810540606 23.0215974782 # SOLV-2930-TIP3-OH2-OT + 9220 2930 18 0.417 -7.6683530061 -4.4456128994 22.4750412396 # SOLV-2930-TIP3-H1-HT + 9221 2930 18 0.417 -9.0610274501 -4.6858523783 23.0510633414 # SOLV-2930-TIP3-H2-HT + 9222 2931 60 -0.834 -6.6662582873 -3.7100505812 21.2125753065 # SOLV-2931-TIP3-OH2-OT + 9223 2931 18 0.417 -5.9576636695 -4.3388202412 20.9602666135 # SOLV-2931-TIP3-H1-HT + 9224 2931 18 0.417 -6.1256341717 -2.9082443275 21.4021124185 # SOLV-2931-TIP3-H2-HT + 9225 2932 60 -0.834 -21.0922781768 -4.5422909747 20.6592864865 # SOLV-2932-TIP3-OH2-OT + 9226 2932 18 0.417 -21.9740988688 -4.8703665792 20.4427608512 # SOLV-2932-TIP3-H1-HT + 9227 2932 18 0.417 -20.5853915198 -5.3843867653 20.6332229761 # SOLV-2932-TIP3-H2-HT + 9228 2933 60 -0.834 -22.2045817333 -4.6564867949 16.5525345501 # SOLV-2933-TIP3-OH2-OT + 9229 2933 18 0.417 -21.6759341020 -4.2305718535 15.8567785833 # SOLV-2933-TIP3-H1-HT + 9230 2933 18 0.417 -22.3860654256 -3.9091931789 17.1491866976 # SOLV-2933-TIP3-H2-HT + 9231 2934 60 -0.834 -16.4615036083 -4.7000068377 20.4970636949 # SOLV-2934-TIP3-OH2-OT + 9232 2934 18 0.417 -15.6974164537 -4.1732662552 20.2019664752 # SOLV-2934-TIP3-H1-HT + 9233 2934 18 0.417 -16.2793905536 -4.7792759263 21.4518218203 # SOLV-2934-TIP3-H2-HT + 9234 2935 60 -0.834 -10.7722372401 -4.0879219931 22.3279345834 # SOLV-2935-TIP3-OH2-OT + 9235 2935 18 0.417 -10.6298509477 -4.2843845104 21.3932178524 # SOLV-2935-TIP3-H1-HT + 9236 2935 18 0.417 -11.2687978545 -4.8963783617 22.6028829578 # SOLV-2935-TIP3-H2-HT + 9237 2936 60 -0.834 -9.6257154957 -4.2162188682 18.0721233423 # SOLV-2936-TIP3-OH2-OT + 9238 2936 18 0.417 -10.4310772039 -3.6883986433 18.2383366340 # SOLV-2936-TIP3-H1-HT + 9239 2936 18 0.417 -9.9817600916 -5.1228199915 18.2047240985 # SOLV-2936-TIP3-H2-HT + 9240 2937 60 -0.834 -21.8355463017 11.4877218188 17.4661669114 # SOLV-2937-TIP3-OH2-OT + 9241 2937 18 0.417 -22.6843977423 11.0748473575 17.1846378738 # SOLV-2937-TIP3-H1-HT + 9242 2937 18 0.417 -22.0921362876 12.4214037270 17.5168170232 # SOLV-2937-TIP3-H2-HT + 9243 2938 60 -0.834 -20.2151689446 -2.8707997834 15.0812307697 # SOLV-2938-TIP3-OH2-OT + 9244 2938 18 0.417 -19.6870910218 -3.4550341407 14.4986858567 # SOLV-2938-TIP3-H1-HT + 9245 2938 18 0.417 -19.5413202758 -2.5975251513 15.7375371791 # SOLV-2938-TIP3-H2-HT + 9246 2939 60 -0.834 -15.4603511196 -2.2052012062 17.5904574932 # SOLV-2939-TIP3-OH2-OT + 9247 2939 18 0.417 -15.1418055997 -2.8798463426 18.2184108992 # SOLV-2939-TIP3-H1-HT + 9248 2939 18 0.417 -15.2831606175 -1.3960672600 18.1167540670 # SOLV-2939-TIP3-H2-HT + 9249 2940 60 -0.834 -13.4721319988 12.5503040767 15.8361786294 # SOLV-2940-TIP3-OH2-OT + 9250 2940 18 0.417 -12.5025451525 12.6667982650 15.7242366973 # SOLV-2940-TIP3-H1-HT + 9251 2940 18 0.417 -13.6463198530 11.9784241174 15.0497231331 # SOLV-2940-TIP3-H2-HT + 9252 2941 60 -0.834 -6.7053177528 12.2436984757 18.8573016520 # SOLV-2941-TIP3-OH2-OT + 9253 2941 18 0.417 -6.9269280822 11.3654857093 18.4674085510 # SOLV-2941-TIP3-H1-HT + 9254 2941 18 0.417 -6.8890982151 12.8276972039 18.0924425753 # SOLV-2941-TIP3-H2-HT + 9255 2942 60 -0.834 -20.4237901919 12.2261168414 14.5051192280 # SOLV-2942-TIP3-OH2-OT + 9256 2942 18 0.417 -20.8423618082 12.0463964241 15.3645948842 # SOLV-2942-TIP3-H1-HT + 9257 2942 18 0.417 -19.6794778482 11.5866962913 14.4940658049 # SOLV-2942-TIP3-H2-HT + 9258 2943 60 -0.834 7.0349923464 4.9818426384 20.6148674291 # SOLV-2943-TIP3-OH2-OT + 9259 2943 18 0.417 6.8450230281 5.9231696790 20.3973080437 # SOLV-2943-TIP3-H1-HT + 9260 2943 18 0.417 6.3452210517 4.5535901530 20.0767958542 # SOLV-2943-TIP3-H2-HT + 9261 2944 60 -0.834 9.3919164509 7.0459465934 22.8098543573 # SOLV-2944-TIP3-OH2-OT + 9262 2944 18 0.417 8.5965453743 6.5010519044 22.8516527229 # SOLV-2944-TIP3-H1-HT + 9263 2944 18 0.417 9.3720904379 7.4624537206 23.6911724957 # SOLV-2944-TIP3-H2-HT + 9264 2945 60 -0.834 -4.1826285085 1.4723137981 19.3447904320 # SOLV-2945-TIP3-OH2-OT + 9265 2945 18 0.417 -4.5100749246 2.3292645333 19.6638969421 # SOLV-2945-TIP3-H1-HT + 9266 2945 18 0.417 -4.8279327962 1.2952490527 18.6370539188 # SOLV-2945-TIP3-H2-HT + 9267 2946 60 -0.834 -4.0809659089 3.8630317240 22.0427905057 # SOLV-2946-TIP3-OH2-OT + 9268 2946 18 0.417 -3.6665384212 3.0002582727 22.2514741694 # SOLV-2946-TIP3-H1-HT + 9269 2946 18 0.417 -3.3266116758 4.4547383098 22.2824493623 # SOLV-2946-TIP3-H2-HT + 9270 2947 60 -0.834 6.7163476671 12.4889450615 22.6775312360 # SOLV-2947-TIP3-OH2-OT + 9271 2947 18 0.417 7.1555123680 11.7895762900 22.1584748798 # SOLV-2947-TIP3-H1-HT + 9272 2947 18 0.417 6.2342910697 11.9498790297 23.3354530642 # SOLV-2947-TIP3-H2-HT + 9273 2948 60 -0.834 0.7225318745 -1.0330802960 22.2684650547 # SOLV-2948-TIP3-OH2-OT + 9274 2948 18 0.417 0.6745309142 -0.1604378116 21.8287860762 # SOLV-2948-TIP3-H1-HT + 9275 2948 18 0.417 0.1121762081 -1.5425710080 21.6994373192 # SOLV-2948-TIP3-H2-HT + 9276 2949 60 -0.834 8.3651346017 -0.6591695082 20.2708342488 # SOLV-2949-TIP3-OH2-OT + 9277 2949 18 0.417 8.8716276777 -1.0953202737 20.9993299472 # SOLV-2949-TIP3-H1-HT + 9278 2949 18 0.417 9.0927628655 -0.2561251174 19.7644844503 # SOLV-2949-TIP3-H2-HT + 9279 2950 60 -0.834 -2.8443217951 1.4610487772 22.6795328012 # SOLV-2950-TIP3-OH2-OT + 9280 2950 18 0.417 -2.1517187992 1.0070429772 23.1724004205 # SOLV-2950-TIP3-H1-HT + 9281 2950 18 0.417 -2.7115339426 1.0534612597 21.7994646858 # SOLV-2950-TIP3-H2-HT + 9282 2951 60 -0.834 2.2645319749 2.6573666862 22.3199125227 # SOLV-2951-TIP3-OH2-OT + 9283 2951 18 0.417 3.0700315308 2.1054622805 22.4330118476 # SOLV-2951-TIP3-H1-HT + 9284 2951 18 0.417 1.7350268830 2.0961077130 21.7132379267 # SOLV-2951-TIP3-H2-HT + 9285 2952 60 -0.834 6.5231315178 7.4310548361 19.6213657855 # SOLV-2952-TIP3-OH2-OT + 9286 2952 18 0.417 6.4259389652 7.5637553669 18.6621640507 # SOLV-2952-TIP3-H1-HT + 9287 2952 18 0.417 6.0657119696 8.2351471295 19.9605868594 # SOLV-2952-TIP3-H2-HT + 9288 2953 60 -0.834 9.5902167065 -1.8313671911 22.3336412425 # SOLV-2953-TIP3-OH2-OT + 9289 2953 18 0.417 9.0377321134 -2.6259724021 22.4912872452 # SOLV-2953-TIP3-H1-HT + 9290 2953 18 0.417 10.0541766874 -1.7366446148 23.1896054725 # SOLV-2953-TIP3-H2-HT + 9291 2954 60 -0.834 -3.8126535776 7.3930214402 17.9765678289 # SOLV-2954-TIP3-OH2-OT + 9292 2954 18 0.417 -3.8971681977 7.8049964511 17.0965388237 # SOLV-2954-TIP3-H1-HT + 9293 2954 18 0.417 -3.4807413466 8.1461397842 18.5123989949 # SOLV-2954-TIP3-H2-HT + 9294 2955 60 -0.834 3.1406251256 -4.8085490366 23.2910122267 # SOLV-2955-TIP3-OH2-OT + 9295 2955 18 0.417 3.2474097116 -5.6119148223 23.8225689206 # SOLV-2955-TIP3-H1-HT + 9296 2955 18 0.417 2.5816117162 -4.2696567000 23.8703398628 # SOLV-2955-TIP3-H2-HT + 9297 2956 60 -0.834 8.0736086161 10.7217183929 20.9332473650 # SOLV-2956-TIP3-OH2-OT + 9298 2956 18 0.417 8.5603844887 9.8781278979 20.7867734817 # SOLV-2956-TIP3-H1-HT + 9299 2956 18 0.417 8.8432403440 11.3392471169 20.9776907143 # SOLV-2956-TIP3-H2-HT + 9300 2957 60 -0.834 9.4162159591 8.3966907219 20.3419244325 # SOLV-2957-TIP3-OH2-OT + 9301 2957 18 0.417 8.9356426904 7.7423559780 19.8178601046 # SOLV-2957-TIP3-H1-HT + 9302 2957 18 0.417 9.5410898728 7.9237293821 21.1901443626 # SOLV-2957-TIP3-H2-HT + 9303 2958 60 -0.834 5.5699150070 4.0623745990 18.4420965097 # SOLV-2958-TIP3-OH2-OT + 9304 2958 18 0.417 4.8976117576 4.7149134042 18.1539167285 # SOLV-2958-TIP3-H1-HT + 9305 2958 18 0.417 6.2199655892 4.1195789006 17.7187606061 # SOLV-2958-TIP3-H2-HT + 9306 2959 60 -0.834 5.6751188470 2.7208570599 15.0496391678 # SOLV-2959-TIP3-OH2-OT + 9307 2959 18 0.417 6.2890018442 2.9443599258 15.7749638075 # SOLV-2959-TIP3-H1-HT + 9308 2959 18 0.417 6.2156181321 2.0768887850 14.5532585877 # SOLV-2959-TIP3-H2-HT + 9309 2960 60 -0.834 9.1351407764 4.2346873339 19.0728899272 # SOLV-2960-TIP3-OH2-OT + 9310 2960 18 0.417 8.4450809083 4.5046638017 19.7241512443 # SOLV-2960-TIP3-H1-HT + 9311 2960 18 0.417 9.7223806794 3.7010239182 19.6461753705 # SOLV-2960-TIP3-H2-HT + 9312 2961 60 -0.834 0.6898385826 4.7517604456 21.3340067895 # SOLV-2961-TIP3-OH2-OT + 9313 2961 18 0.417 0.4369604998 4.4327866963 20.4411885018 # SOLV-2961-TIP3-H1-HT + 9314 2961 18 0.417 1.3015990052 4.0453084454 21.6329990307 # SOLV-2961-TIP3-H2-HT + 9315 2962 60 -0.834 1.1970236175 8.4222584018 23.3209234995 # SOLV-2962-TIP3-OH2-OT + 9316 2962 18 0.417 1.2195398235 8.4347655209 22.3434547299 # SOLV-2962-TIP3-H1-HT + 9317 2962 18 0.417 1.0318778390 7.4675625212 23.5093066902 # SOLV-2962-TIP3-H2-HT + 9318 2963 60 -0.834 7.7615024451 3.5143127590 16.7932085292 # SOLV-2963-TIP3-OH2-OT + 9319 2963 18 0.417 8.3083232323 3.8629721851 17.5329644444 # SOLV-2963-TIP3-H1-HT + 9320 2963 18 0.417 8.2912351290 3.8255732973 16.0174717254 # SOLV-2963-TIP3-H2-HT + 9321 2964 60 -0.834 5.5818335936 9.8878546739 20.3043323870 # SOLV-2964-TIP3-OH2-OT + 9322 2964 18 0.417 6.4690866309 10.1821780404 20.6016678839 # SOLV-2964-TIP3-H1-HT + 9323 2964 18 0.417 5.2364979650 10.6979650888 19.9090457955 # SOLV-2964-TIP3-H2-HT + 9324 2965 60 -0.834 11.5237623403 -4.9936951900 16.7092467388 # SOLV-2965-TIP3-OH2-OT + 9325 2965 18 0.417 10.6504062447 -4.7062385234 17.0491313311 # SOLV-2965-TIP3-H1-HT + 9326 2965 18 0.417 11.8866392855 -4.1401088046 16.3909410659 # SOLV-2965-TIP3-H2-HT + 9327 2966 60 -0.834 -0.2028688977 4.0751472136 18.6962428619 # SOLV-2966-TIP3-OH2-OT + 9328 2966 18 0.417 -0.7705088769 4.6927364864 18.1900323819 # SOLV-2966-TIP3-H1-HT + 9329 2966 18 0.417 -0.7367754623 3.2733412223 18.6888926260 # SOLV-2966-TIP3-H2-HT + 9330 2967 60 -0.834 12.7429597059 9.4722873985 15.2333432899 # SOLV-2967-TIP3-OH2-OT + 9331 2967 18 0.417 12.9515098573 10.4296874191 15.2900809046 # SOLV-2967-TIP3-H1-HT + 9332 2967 18 0.417 13.6388835479 9.0842414535 15.1601711250 # SOLV-2967-TIP3-H2-HT + 9333 2968 60 -0.834 5.3491054537 12.7900486183 18.8036549243 # SOLV-2968-TIP3-OH2-OT + 9334 2968 18 0.417 5.0576712253 12.8728103589 17.8794056426 # SOLV-2968-TIP3-H1-HT + 9335 2968 18 0.417 5.0356462944 13.6283633198 19.1927880246 # SOLV-2968-TIP3-H2-HT + 9336 2969 60 -0.834 -1.2891055815 11.7725050676 20.7754029504 # SOLV-2969-TIP3-OH2-OT + 9337 2969 18 0.417 -1.1085506978 11.4265413924 21.6766617278 # SOLV-2969-TIP3-H1-HT + 9338 2969 18 0.417 -1.8454178347 11.0702456234 20.3994718129 # SOLV-2969-TIP3-H2-HT + 9339 2970 60 -0.834 8.0914402357 12.3396694378 15.6099274749 # SOLV-2970-TIP3-OH2-OT + 9340 2970 18 0.417 8.5932736001 11.5844117912 15.2312185270 # SOLV-2970-TIP3-H1-HT + 9341 2970 18 0.417 8.2160697164 12.1938881604 16.5719205008 # SOLV-2970-TIP3-H2-HT + 9342 2971 60 -0.834 7.9875287469 12.2079960536 18.3936979688 # SOLV-2971-TIP3-OH2-OT + 9343 2971 18 0.417 7.0341366628 12.3350883718 18.5961284492 # SOLV-2971-TIP3-H1-HT + 9344 2971 18 0.417 8.2589248663 11.6712858152 19.1585153691 # SOLV-2971-TIP3-H2-HT + 9345 2972 60 -0.834 9.3336010368 4.0742129163 14.6711634981 # SOLV-2972-TIP3-OH2-OT + 9346 2972 18 0.417 9.1320731309 4.2532093553 13.7328716296 # SOLV-2972-TIP3-H1-HT + 9347 2972 18 0.417 10.2757901409 4.3301038254 14.7114914032 # SOLV-2972-TIP3-H2-HT + 9348 2973 60 -0.834 4.8446237048 -1.8967200283 15.3344981595 # SOLV-2973-TIP3-OH2-OT + 9349 2973 18 0.417 4.2693563051 -1.9462574590 16.1241598963 # SOLV-2973-TIP3-H1-HT + 9350 2973 18 0.417 4.3986581156 -2.5423597276 14.7570892668 # SOLV-2973-TIP3-H2-HT + 9351 2974 60 -0.834 0.6149282800 1.2052622037 20.6757748754 # SOLV-2974-TIP3-OH2-OT + 9352 2974 18 0.417 -0.3516041461 1.0584020175 20.5743269500 # SOLV-2974-TIP3-H1-HT + 9353 2974 18 0.417 0.9125774181 0.9142370578 19.7842420179 # SOLV-2974-TIP3-H2-HT + 9354 2975 60 -0.834 6.1131955800 1.6008907866 19.5085857804 # SOLV-2975-TIP3-OH2-OT + 9355 2975 18 0.417 5.8862052278 2.4728753442 19.1150062215 # SOLV-2975-TIP3-H1-HT + 9356 2975 18 0.417 6.8042704567 1.2747369299 18.8994555690 # SOLV-2975-TIP3-H2-HT + 9357 2976 60 -0.834 7.0301679404 1.1334143099 22.0309864329 # SOLV-2976-TIP3-OH2-OT + 9358 2976 18 0.417 6.6471911180 1.5757093087 21.2426044661 # SOLV-2976-TIP3-H1-HT + 9359 2976 18 0.417 7.4044885434 0.3519417402 21.5793018490 # SOLV-2976-TIP3-H2-HT + 9360 2977 60 -0.834 1.7358260415 -1.3172201722 14.1904799069 # SOLV-2977-TIP3-OH2-OT + 9361 2977 18 0.417 1.3595186545 -1.4485052308 15.0856301319 # SOLV-2977-TIP3-H1-HT + 9362 2977 18 0.417 1.1091186813 -0.6520835521 13.8384764748 # SOLV-2977-TIP3-H2-HT + 9363 2978 60 -0.834 -4.9212464024 -1.6731410293 21.4484510536 # SOLV-2978-TIP3-OH2-OT + 9364 2978 18 0.417 -4.3376235440 -1.5232783225 22.2221054956 # SOLV-2978-TIP3-H1-HT + 9365 2978 18 0.417 -4.2930931870 -1.7666950887 20.7232232249 # SOLV-2978-TIP3-H2-HT + 9366 2979 60 -0.834 -4.3293614120 -0.8660839006 16.6354683919 # SOLV-2979-TIP3-OH2-OT + 9367 2979 18 0.417 -3.6580050574 -0.4036671942 16.0821222100 # SOLV-2979-TIP3-H1-HT + 9368 2979 18 0.417 -4.8508928341 -0.0944894283 16.9241465758 # SOLV-2979-TIP3-H2-HT + 9369 2980 60 -0.834 3.4120415618 -1.4459701213 21.4299782308 # SOLV-2980-TIP3-OH2-OT + 9370 2980 18 0.417 2.5384320715 -1.3364393405 21.8527381971 # SOLV-2980-TIP3-H1-HT + 9371 2980 18 0.417 3.9360317106 -1.8221741036 22.1688972779 # SOLV-2980-TIP3-H2-HT + 9372 2981 60 -0.834 -1.9172010152 0.3268750555 20.3651808402 # SOLV-2981-TIP3-OH2-OT + 9373 2981 18 0.417 -2.7164606639 0.5519713929 19.8375595146 # SOLV-2981-TIP3-H1-HT + 9374 2981 18 0.417 -1.6963868269 -0.5854302120 20.0804378423 # SOLV-2981-TIP3-H2-HT + 9375 2982 60 -0.834 1.3142094334 0.3380301610 18.1968354460 # SOLV-2982-TIP3-OH2-OT + 9376 2982 18 0.417 2.2863183793 0.3773843230 18.2993061531 # SOLV-2982-TIP3-H1-HT + 9377 2982 18 0.417 1.1600569492 0.8469313279 17.3670773470 # SOLV-2982-TIP3-H2-HT + 9378 2983 60 -0.834 0.8007615003 1.4448612704 15.7639631542 # SOLV-2983-TIP3-OH2-OT + 9379 2983 18 0.417 0.2723228607 1.2008961849 14.9802419137 # SOLV-2983-TIP3-H1-HT + 9380 2983 18 0.417 1.5623365781 1.8900857453 15.3359929355 # SOLV-2983-TIP3-H2-HT + 9381 2984 60 -0.834 4.4469316404 1.1767880277 23.0960472306 # SOLV-2984-TIP3-OH2-OT + 9382 2984 18 0.417 5.3509278052 1.1294891755 22.7276226752 # SOLV-2984-TIP3-H1-HT + 9383 2984 18 0.417 4.4779441196 0.4947210571 23.7789261818 # SOLV-2984-TIP3-H2-HT + 9384 2985 60 -0.834 -0.8277120928 -2.2186973977 20.1856937017 # SOLV-2985-TIP3-OH2-OT + 9385 2985 18 0.417 -1.3888298105 -3.0070804235 20.3742263484 # SOLV-2985-TIP3-H1-HT + 9386 2985 18 0.417 -0.1948191294 -2.5949225799 19.5625031934 # SOLV-2985-TIP3-H2-HT + 9387 2986 60 -0.834 3.7013826484 5.9607553412 17.6186337136 # SOLV-2986-TIP3-OH2-OT + 9388 2986 18 0.417 2.9464293040 5.5650890575 17.1334598325 # SOLV-2986-TIP3-H1-HT + 9389 2986 18 0.417 3.2860064348 6.1562467477 18.4920572584 # SOLV-2986-TIP3-H2-HT + 9390 2987 60 -0.834 7.4027857616 -1.3182674327 16.0163186650 # SOLV-2987-TIP3-OH2-OT + 9391 2987 18 0.417 6.4443103502 -1.3445697370 15.7857562007 # SOLV-2987-TIP3-H1-HT + 9392 2987 18 0.417 7.5097743784 -0.4457466438 16.4475008243 # SOLV-2987-TIP3-H2-HT + 9393 2988 60 -0.834 8.0920570083 0.8808048688 17.5902649168 # SOLV-2988-TIP3-OH2-OT + 9394 2988 18 0.417 9.0139374589 0.7750539796 17.8890096416 # SOLV-2988-TIP3-H1-HT + 9395 2988 18 0.417 8.0880241909 1.7935236623 17.2378759617 # SOLV-2988-TIP3-H2-HT + 9396 2989 60 -0.834 -1.7298723142 5.0911227643 22.7428388016 # SOLV-2989-TIP3-OH2-OT + 9397 2989 18 0.417 -0.9265547728 5.0683974458 22.1877744984 # SOLV-2989-TIP3-H1-HT + 9398 2989 18 0.417 -1.3714870366 4.8876806043 23.6134124672 # SOLV-2989-TIP3-H2-HT + 9399 2990 60 -0.834 5.8167220854 7.5370485786 16.8857183495 # SOLV-2990-TIP3-OH2-OT + 9400 2990 18 0.417 5.4081532276 8.4326155477 16.9684317198 # SOLV-2990-TIP3-H1-HT + 9401 2990 18 0.417 5.0547929727 6.9580397460 17.1012339197 # SOLV-2990-TIP3-H2-HT + 9402 2991 60 -0.834 12.8726981742 1.2881706971 17.2259755254 # SOLV-2991-TIP3-OH2-OT + 9403 2991 18 0.417 12.4262088404 1.0922277633 16.3670019202 # SOLV-2991-TIP3-H1-HT + 9404 2991 18 0.417 13.0406882235 2.2460412528 17.0666625017 # SOLV-2991-TIP3-H2-HT + 9405 2992 60 -0.834 11.5932121436 9.8129642085 17.7929570733 # SOLV-2992-TIP3-OH2-OT + 9406 2992 18 0.417 10.9670000619 9.1405285455 18.0960792147 # SOLV-2992-TIP3-H1-HT + 9407 2992 18 0.417 11.8029594049 9.5270253257 16.8854618001 # SOLV-2992-TIP3-H2-HT + 9408 2993 60 -0.834 1.1921283079 9.0168573748 20.5816953840 # SOLV-2993-TIP3-OH2-OT + 9409 2993 18 0.417 1.6161967227 9.8670068585 20.3375229818 # SOLV-2993-TIP3-H1-HT + 9410 2993 18 0.417 0.3459956443 9.1189302476 20.1328804009 # SOLV-2993-TIP3-H2-HT + 9411 2994 60 -0.834 -2.9008345866 3.6395548496 15.4611942608 # SOLV-2994-TIP3-OH2-OT + 9412 2994 18 0.417 -2.4146971581 4.3052246069 15.9927761131 # SOLV-2994-TIP3-H1-HT + 9413 2994 18 0.417 -3.8056495160 3.7467420028 15.8296577665 # SOLV-2994-TIP3-H2-HT + 9414 2995 60 -0.834 2.3806487158 6.5678275129 19.9717611593 # SOLV-2995-TIP3-OH2-OT + 9415 2995 18 0.417 2.0997814098 7.4678521693 20.2244729383 # SOLV-2995-TIP3-H1-HT + 9416 2995 18 0.417 1.8297677489 6.0204419158 20.5606190225 # SOLV-2995-TIP3-H2-HT + 9417 2996 60 -0.834 1.2797314679 11.7239062922 19.7820892548 # SOLV-2996-TIP3-OH2-OT + 9418 2996 18 0.417 0.3546946269 11.9104216229 20.0411481555 # SOLV-2996-TIP3-H1-HT + 9419 2996 18 0.417 1.7112866934 12.5804992792 20.0066644163 # SOLV-2996-TIP3-H2-HT + 9420 2997 60 -0.834 9.1473979595 7.9526340752 15.5588502464 # SOLV-2997-TIP3-OH2-OT + 9421 2997 18 0.417 9.3863102164 7.4639208640 16.3816974909 # SOLV-2997-TIP3-H1-HT + 9422 2997 18 0.417 8.2102392312 7.7119638231 15.4638096331 # SOLV-2997-TIP3-H2-HT + 9423 2998 60 -0.834 13.4118173920 12.1332930812 15.6609148629 # SOLV-2998-TIP3-OH2-OT + 9424 2998 18 0.417 13.9031532317 12.8948528753 15.3159134801 # SOLV-2998-TIP3-H1-HT + 9425 2998 18 0.417 12.6193165803 12.5970970617 16.0084763882 # SOLV-2998-TIP3-H2-HT + 9426 2999 60 -0.834 10.0042590535 6.4990435946 17.7002030823 # SOLV-2999-TIP3-OH2-OT + 9427 2999 18 0.417 9.6599662518 5.7218316502 18.1814702488 # SOLV-2999-TIP3-H1-HT + 9428 2999 18 0.417 10.9665534087 6.3582799252 17.8050670558 # SOLV-2999-TIP3-H2-HT + 9429 3000 60 -0.834 3.0114368468 8.8584420738 14.0145841195 # SOLV-3000-TIP3-OH2-OT + 9430 3000 18 0.417 2.9762820124 7.9972316156 13.5544645832 # SOLV-3000-TIP3-H1-HT + 9431 3000 18 0.417 2.4745948285 8.6779831464 14.8093299252 # SOLV-3000-TIP3-H2-HT + 9432 3001 60 -0.834 1.6241396933 8.5795006526 16.4211611232 # SOLV-3001-TIP3-OH2-OT + 9433 3001 18 0.417 2.2157048339 8.0731685721 16.9924347836 # SOLV-3001-TIP3-H1-HT + 9434 3001 18 0.417 1.7737015852 9.4981421361 16.7441053762 # SOLV-3001-TIP3-H2-HT + 9435 3002 60 -0.834 -1.8682372020 5.6427681676 17.0694576434 # SOLV-3002-TIP3-OH2-OT + 9436 3002 18 0.417 -2.5987372832 6.1267191868 17.5079555266 # SOLV-3002-TIP3-H1-HT + 9437 3002 18 0.417 -1.4461527936 6.3817382030 16.5850755491 # SOLV-3002-TIP3-H2-HT + 9438 3003 60 -0.834 7.1086287280 -2.4873772993 18.5706682806 # SOLV-3003-TIP3-OH2-OT + 9439 3003 18 0.417 7.1891027223 -2.1016331093 17.6744478609 # SOLV-3003-TIP3-H1-HT + 9440 3003 18 0.417 7.4944267002 -1.7751854640 19.1273639861 # SOLV-3003-TIP3-H2-HT + 9441 3004 60 -0.834 4.6769714402 9.9880063985 17.0357697844 # SOLV-3004-TIP3-OH2-OT + 9442 3004 18 0.417 3.7875621423 10.3487295633 17.2250112916 # SOLV-3004-TIP3-H1-HT + 9443 3004 18 0.417 5.1158760715 10.7926715718 16.7152700948 # SOLV-3004-TIP3-H2-HT + 9444 3005 60 -0.834 3.9379691945 -0.0636071286 19.1358576380 # SOLV-3005-TIP3-OH2-OT + 9445 3005 18 0.417 4.7011569831 0.5225282546 19.3295303832 # SOLV-3005-TIP3-H1-HT + 9446 3005 18 0.417 3.7609066750 -0.4405240511 20.0276939193 # SOLV-3005-TIP3-H2-HT + 9447 3006 60 -0.834 4.7683608945 -3.4299321773 19.7042932292 # SOLV-3006-TIP3-OH2-OT + 9448 3006 18 0.417 4.6406971362 -2.7812505839 20.4219861930 # SOLV-3006-TIP3-H1-HT + 9449 3006 18 0.417 5.6388428499 -3.1429182912 19.3442372058 # SOLV-3006-TIP3-H2-HT + 9450 3007 60 -0.834 2.2045479738 11.1026407140 17.3103774915 # SOLV-3007-TIP3-OH2-OT + 9451 3007 18 0.417 2.2302918041 11.9610682278 16.8286159524 # SOLV-3007-TIP3-H1-HT + 9452 3007 18 0.417 1.8694409436 11.3926617377 18.1882767551 # SOLV-3007-TIP3-H2-HT + 9453 3008 60 -0.834 0.7236319001 -1.9506914090 16.6753260287 # SOLV-3008-TIP3-OH2-OT + 9454 3008 18 0.417 0.6382933993 -1.1556707447 17.2375472631 # SOLV-3008-TIP3-H1-HT + 9455 3008 18 0.417 1.6062713243 -2.2612339298 16.9737484367 # SOLV-3008-TIP3-H2-HT + 9456 3009 60 -0.834 9.3956121991 2.1034546828 23.1142273333 # SOLV-3009-TIP3-OH2-OT + 9457 3009 18 0.417 8.4946872177 1.8338190942 22.8275724938 # SOLV-3009-TIP3-H1-HT + 9458 3009 18 0.417 9.5189004416 1.5603061940 23.9046934703 # SOLV-3009-TIP3-H2-HT + 9459 3010 60 -0.834 -0.9627352325 7.8837438731 15.6420469689 # SOLV-3010-TIP3-OH2-OT + 9460 3010 18 0.417 -0.1450264855 8.3036775749 15.9860437974 # SOLV-3010-TIP3-H1-HT + 9461 3010 18 0.417 -0.5549519367 7.3395918393 14.9344921995 # SOLV-3010-TIP3-H2-HT + 9462 3011 60 -0.834 -2.9795481495 0.8980792398 15.0470869489 # SOLV-3011-TIP3-OH2-OT + 9463 3011 18 0.417 -2.7672039231 1.8159416309 15.3102052043 # SOLV-3011-TIP3-H1-HT + 9464 3011 18 0.417 -3.3775051397 1.0327564350 14.1822406458 # SOLV-3011-TIP3-H2-HT + 9465 3012 60 -0.834 -1.8277725655 -4.0165957241 23.4480477088 # SOLV-3012-TIP3-OH2-OT + 9466 3012 18 0.417 -1.8676070178 -4.2431691096 22.4963453003 # SOLV-3012-TIP3-H1-HT + 9467 3012 18 0.417 -1.9788325476 -4.8912312011 23.8693000540 # SOLV-3012-TIP3-H2-HT + 9468 3013 60 -0.834 -3.0823759994 9.7442320368 19.3583237485 # SOLV-3013-TIP3-OH2-OT + 9469 3013 18 0.417 -3.7409100298 9.9398975249 20.0303143748 # SOLV-3013-TIP3-H1-HT + 9470 3013 18 0.417 -3.2315700378 10.4612655588 18.6930123749 # SOLV-3013-TIP3-H2-HT + 9471 3014 60 -0.834 5.0301793253 10.7209720765 13.9152843559 # SOLV-3014-TIP3-OH2-OT + 9472 3014 18 0.417 4.3759347914 9.9933852270 14.0309783726 # SOLV-3014-TIP3-H1-HT + 9473 3014 18 0.417 5.8034887945 10.2362711866 13.5584471636 # SOLV-3014-TIP3-H2-HT + 9474 3015 60 -0.834 9.4362961505 10.3418024855 14.2825135840 # SOLV-3015-TIP3-OH2-OT + 9475 3015 18 0.417 9.4608162055 9.4893148945 14.7702000000 # SOLV-3015-TIP3-H1-HT + 9476 3015 18 0.417 10.2221544359 10.2839138825 13.7086580266 # SOLV-3015-TIP3-H2-HT + 9477 3016 60 -0.834 0.4581623289 6.1260908062 14.1613252537 # SOLV-3016-TIP3-OH2-OT + 9478 3016 18 0.417 0.8108401357 5.6479261454 14.9408188670 # SOLV-3016-TIP3-H1-HT + 9479 3016 18 0.417 1.2807398527 6.2167202385 13.6319455916 # SOLV-3016-TIP3-H2-HT + 9480 3017 60 -0.834 6.4537186455 7.5006958881 14.2071153288 # SOLV-3017-TIP3-OH2-OT + 9481 3017 18 0.417 6.0649644207 7.4819152457 15.1042729326 # SOLV-3017-TIP3-H1-HT + 9482 3017 18 0.417 6.2504661928 6.5933517430 13.8865351718 # SOLV-3017-TIP3-H2-HT + 9483 3018 60 -0.834 1.5998269269 4.6822785866 16.3420427788 # SOLV-3018-TIP3-OH2-OT + 9484 3018 18 0.417 1.1134729686 4.2268910011 17.0507379944 # SOLV-3018-TIP3-H1-HT + 9485 3018 18 0.417 2.0124693539 3.9379026642 15.8540238403 # SOLV-3018-TIP3-H2-HT + 9486 3019 60 -0.834 2.9182900850 2.8150338845 14.7325187484 # SOLV-3019-TIP3-OH2-OT + 9487 3019 18 0.417 2.8957642809 3.0998937635 13.7927605390 # SOLV-3019-TIP3-H1-HT + 9488 3019 18 0.417 3.8883197532 2.7440779785 14.8745399860 # SOLV-3019-TIP3-H2-HT + 9489 3020 60 -0.834 11.9439302828 4.8733128820 14.3142413703 # SOLV-3020-TIP3-OH2-OT + 9490 3020 18 0.417 11.9014305512 4.6802859596 13.3547079738 # SOLV-3020-TIP3-H1-HT + 9491 3020 18 0.417 11.8349583723 5.8542128850 14.2768406544 # SOLV-3020-TIP3-H2-HT + 9492 3021 60 -0.834 2.7756892689 13.4502190232 15.9961402779 # SOLV-3021-TIP3-OH2-OT + 9493 3021 18 0.417 3.7129631125 13.1839811095 15.9311888218 # SOLV-3021-TIP3-H1-HT + 9494 3021 18 0.417 2.7570745444 14.1596878255 15.3261726215 # SOLV-3021-TIP3-H2-HT + 9495 3022 60 -0.834 -3.6587498112 8.1151944253 15.1989105681 # SOLV-3022-TIP3-OH2-OT + 9496 3022 18 0.417 -2.6887541948 8.1408696372 15.3615096988 # SOLV-3022-TIP3-H1-HT + 9497 3022 18 0.417 -3.7156399016 7.3888439411 14.5385162231 # SOLV-3022-TIP3-H2-HT + 9498 3023 60 -0.834 -4.7815895108 13.3099600152 20.4779442587 # SOLV-3023-TIP3-OH2-OT + 9499 3023 18 0.417 -5.3868888435 12.9198921900 19.8091005711 # SOLV-3023-TIP3-H1-HT + 9500 3023 18 0.417 -4.5685387957 12.5229316082 21.0179645266 # SOLV-3023-TIP3-H2-HT + 9501 3024 60 -0.834 -4.1606855810 11.2012341096 22.1797471444 # SOLV-3024-TIP3-OH2-OT + 9502 3024 18 0.417 -4.7578728571 10.6025012414 22.6379068518 # SOLV-3024-TIP3-H1-HT + 9503 3024 18 0.417 -3.7920521999 11.7144827195 22.9151123790 # SOLV-3024-TIP3-H2-HT + 9504 3025 60 -0.834 12.6954650019 5.8340533437 18.1095660861 # SOLV-3025-TIP3-OH2-OT + 9505 3025 18 0.417 13.4809830891 6.4036943303 18.2171652621 # SOLV-3025-TIP3-H1-HT + 9506 3025 18 0.417 12.8258973210 5.1780707488 18.8321187248 # SOLV-3025-TIP3-H2-HT + 9507 3026 60 -0.834 13.1036407015 3.8320821138 19.9209680462 # SOLV-3026-TIP3-OH2-OT + 9508 3026 18 0.417 12.2919733948 3.4102680266 20.2716469836 # SOLV-3026-TIP3-H1-HT + 9509 3026 18 0.417 13.6460742044 3.9529412185 20.7357947030 # SOLV-3026-TIP3-H2-HT + 9510 3027 60 -0.834 13.3532393652 3.8427746497 16.3748832792 # SOLV-3027-TIP3-OH2-OT + 9511 3027 18 0.417 12.8063578358 4.1206310345 15.6025339970 # SOLV-3027-TIP3-H1-HT + 9512 3027 18 0.417 13.0882626151 4.5430832350 17.0096492174 # SOLV-3027-TIP3-H2-HT + 9513 3028 60 -0.834 11.8438243084 0.9791968051 14.7419361088 # SOLV-3028-TIP3-OH2-OT + 9514 3028 18 0.417 11.5359586251 1.5305770801 14.0115862367 # SOLV-3028-TIP3-H1-HT + 9515 3028 18 0.417 11.5670870067 0.0939890923 14.4177160984 # SOLV-3028-TIP3-H2-HT + 9516 3029 60 -0.834 10.7225449988 2.5433221687 20.6798563152 # SOLV-3029-TIP3-OH2-OT + 9517 3029 18 0.417 10.6732149447 1.6476248451 20.2985247634 # SOLV-3029-TIP3-H1-HT + 9518 3029 18 0.417 10.2909779917 2.4166880822 21.5526960956 # SOLV-3029-TIP3-H2-HT + 9519 3030 60 -0.834 10.9606754977 -1.4445733765 13.8571674239 # SOLV-3030-TIP3-OH2-OT + 9520 3030 18 0.417 11.3689770247 -2.0342532337 14.5206230779 # SOLV-3030-TIP3-H1-HT + 9521 3030 18 0.417 10.0755108383 -1.8280212527 13.7276203535 # SOLV-3030-TIP3-H2-HT + 9522 3031 60 -0.834 10.6562159459 0.2324234966 18.8857615824 # SOLV-3031-TIP3-OH2-OT + 9523 3031 18 0.417 10.9203446353 -0.7167957928 18.9424809150 # SOLV-3031-TIP3-H1-HT + 9524 3031 18 0.417 11.4218027108 0.5931100938 18.3994801127 # SOLV-3031-TIP3-H2-HT + 9525 3032 60 -0.834 11.2311315958 -2.4844688017 18.9670718621 # SOLV-3032-TIP3-OH2-OT + 9526 3032 18 0.417 11.3977254640 -2.9154476676 19.8339542087 # SOLV-3032-TIP3-H1-HT + 9527 3032 18 0.417 10.5528668516 -3.0892294275 18.6002157847 # SOLV-3032-TIP3-H2-HT + 9528 3033 60 -0.834 -3.2126797150 -1.6693849901 23.6292467102 # SOLV-3033-TIP3-OH2-OT + 9529 3033 18 0.417 -2.7124649677 -2.4951355863 23.4574360871 # SOLV-3033-TIP3-H1-HT + 9530 3033 18 0.417 -2.9262802217 -1.4785475653 24.5323378386 # SOLV-3033-TIP3-H2-HT + 9531 3034 60 -0.834 12.7240767929 -2.7716354221 15.6037859283 # SOLV-3034-TIP3-OH2-OT + 9532 3034 18 0.417 13.1951547768 -3.3383987374 14.9581018020 # SOLV-3034-TIP3-H1-HT + 9533 3034 18 0.417 13.4259746097 -2.1535607162 15.8896754417 # SOLV-3034-TIP3-H2-HT + 9534 3035 60 -0.834 -4.6132532346 -2.8367099393 18.5068745571 # SOLV-3035-TIP3-OH2-OT + 9535 3035 18 0.417 -5.5688805657 -2.7589664858 18.6577314482 # SOLV-3035-TIP3-H1-HT + 9536 3035 18 0.417 -4.4429875543 -2.0729654790 17.9180732597 # SOLV-3035-TIP3-H2-HT + 9537 3036 60 -0.834 10.1283291996 12.3697252679 20.7729948646 # SOLV-3036-TIP3-OH2-OT + 9538 3036 18 0.417 10.9454215981 12.3931509346 20.2399337607 # SOLV-3036-TIP3-H1-HT + 9539 3036 18 0.417 10.4273719857 12.7277730692 21.6347352955 # SOLV-3036-TIP3-H2-HT + 9540 3037 60 -0.834 -0.4734403027 10.6245691322 23.1590635702 # SOLV-3037-TIP3-OH2-OT + 9541 3037 18 0.417 -0.6652615066 9.7039174912 23.3778674083 # SOLV-3037-TIP3-H1-HT + 9542 3037 18 0.417 0.4918396109 10.5516833647 23.0955731433 # SOLV-3037-TIP3-H2-HT + 9543 3038 60 -0.834 5.1150306859 -2.8828193367 22.9870595829 # SOLV-3038-TIP3-OH2-OT + 9544 3038 18 0.417 4.5803449833 -3.6960134794 23.1003843973 # SOLV-3038-TIP3-H1-HT + 9545 3038 18 0.417 6.0194710943 -3.2311359212 22.9451622527 # SOLV-3038-TIP3-H2-HT + 9546 3039 60 -0.834 10.6712963188 -5.1035668804 23.0003203013 # SOLV-3039-TIP3-OH2-OT + 9547 3039 18 0.417 11.1826877250 -4.4601176542 22.4660409919 # SOLV-3039-TIP3-H1-HT + 9548 3039 18 0.417 9.7953592571 -4.6932430393 23.0560577161 # SOLV-3039-TIP3-H2-HT + 9549 3040 60 -0.834 12.1912610682 -3.6956965056 21.2265016460 # SOLV-3040-TIP3-OH2-OT + 9550 3040 18 0.417 12.9011785645 -4.3221199236 20.9735796729 # SOLV-3040-TIP3-H1-HT + 9551 3040 18 0.417 12.7236736413 -2.8902855805 21.4190122566 # SOLV-3040-TIP3-H2-HT + 9552 3041 60 -0.834 -2.2118789576 -4.4884763571 20.6963554856 # SOLV-3041-TIP3-OH2-OT + 9553 3041 18 0.417 -3.1413815788 -4.6495724060 20.4220180745 # SOLV-3041-TIP3-H1-HT + 9554 3041 18 0.417 -1.8439481647 -5.3933310745 20.6072798276 # SOLV-3041-TIP3-H2-HT + 9555 3042 60 -0.834 -3.3696837364 -4.5748409853 16.7137695948 # SOLV-3042-TIP3-OH2-OT + 9556 3042 18 0.417 -2.8332148878 -3.9193797855 16.2363541737 # SOLV-3042-TIP3-H1-HT + 9557 3042 18 0.417 -3.7877278788 -4.0239462682 17.4114359591 # SOLV-3042-TIP3-H2-HT + 9558 3043 60 -0.834 2.4556509497 -4.7986519835 20.4987308830 # SOLV-3043-TIP3-OH2-OT + 9559 3043 18 0.417 3.1808114211 -4.2193314043 20.2028353617 # SOLV-3043-TIP3-H1-HT + 9560 3043 18 0.417 2.6360211563 -4.8447785958 21.4569148986 # SOLV-3043-TIP3-H2-HT + 9561 3044 60 -0.834 8.0673837071 -4.0728380189 22.3392428148 # SOLV-3044-TIP3-OH2-OT + 9562 3044 18 0.417 8.1865629032 -4.2469938091 21.3971894498 # SOLV-3044-TIP3-H1-HT + 9563 3044 18 0.417 7.5768245106 -4.8870320081 22.6070294175 # SOLV-3044-TIP3-H2-HT + 9564 3045 60 -0.834 9.2415732133 -4.2048883654 18.0772058352 # SOLV-3045-TIP3-OH2-OT + 9565 3045 18 0.417 8.4362313232 -3.6723623167 18.2335608212 # SOLV-3045-TIP3-H1-HT + 9566 3045 18 0.417 8.8767367022 -5.1083446904 18.2040685238 # SOLV-3045-TIP3-H2-HT + 9567 3046 60 -0.834 -3.4119210368 11.6931450464 17.5124598014 # SOLV-3046-TIP3-OH2-OT + 9568 3046 18 0.417 -4.2039156180 11.6105796463 16.9507240912 # SOLV-3046-TIP3-H1-HT + 9569 3046 18 0.417 -3.2253038134 12.6461094313 17.3691909534 # SOLV-3046-TIP3-H2-HT + 9570 3047 60 -0.834 -1.4286156201 -2.8553683197 15.1011911794 # SOLV-3047-TIP3-OH2-OT + 9571 3047 18 0.417 -0.9035083186 -3.4216530734 14.5082633608 # SOLV-3047-TIP3-H1-HT + 9572 3047 18 0.417 -0.7412825655 -2.5279583109 15.7200628663 # SOLV-3047-TIP3-H2-HT + 9573 3048 60 -0.834 3.3174026941 -2.2250649406 17.6003544355 # SOLV-3048-TIP3-OH2-OT + 9574 3048 18 0.417 3.6719160662 -2.8732383986 18.2356248322 # SOLV-3048-TIP3-H1-HT + 9575 3048 18 0.417 3.5120966332 -1.3939339785 18.0876923279 # SOLV-3048-TIP3-H2-HT + 9576 3049 60 -0.834 5.3434176388 12.5009509340 15.9178234951 # SOLV-3049-TIP3-OH2-OT + 9577 3049 18 0.417 6.3016306378 12.6620709989 15.7899293238 # SOLV-3049-TIP3-H1-HT + 9578 3049 18 0.417 5.1706566625 11.9429003959 15.1216054100 # SOLV-3049-TIP3-H2-HT + 9579 3050 60 -0.834 12.1984728275 12.2397958909 18.8775640309 # SOLV-3050-TIP3-OH2-OT + 9580 3050 18 0.417 11.9835974423 11.3486804350 18.5118107098 # SOLV-3050-TIP3-H1-HT + 9581 3050 18 0.417 11.9494953630 12.8095054406 18.1207173100 # SOLV-3050-TIP3-H2-HT + 9582 3051 60 -0.834 -1.6701468483 12.2422862644 14.3730752112 # SOLV-3051-TIP3-OH2-OT + 9583 3051 18 0.417 -1.7953198602 12.1210198963 15.3225914287 # SOLV-3051-TIP3-H1-HT + 9584 3051 18 0.417 -0.8878224382 11.6616350631 14.2101198872 # SOLV-3051-TIP3-H2-HT + 9585 3052 60 -0.834 14.7125741835 1.5300063813 19.2918394915 # SOLV-3052-TIP3-OH2-OT + 9586 3052 18 0.417 14.3123123541 2.3377393375 19.6617555418 # SOLV-3052-TIP3-H1-HT + 9587 3052 18 0.417 14.0598014170 1.3252045865 18.5987409937 # SOLV-3052-TIP3-H2-HT + 9588 3053 60 -0.834 14.8269397748 3.8477083917 22.0025326505 # SOLV-3053-TIP3-OH2-OT + 9589 3053 18 0.417 15.2013852509 2.9736629882 22.2489253926 # SOLV-3053-TIP3-H1-HT + 9590 3053 18 0.417 15.5844808306 4.4236312351 22.2553968703 # SOLV-3053-TIP3-H2-HT + 9591 3054 60 -0.834 19.1147256268 -0.9835811711 22.2984628318 # SOLV-3054-TIP3-OH2-OT + 9592 3054 18 0.417 19.1333660811 -0.1241213961 21.8389308055 # SOLV-3054-TIP3-H1-HT + 9593 3054 18 0.417 18.5757856784 -1.5091733968 21.6728737424 # SOLV-3054-TIP3-H2-HT + 9594 3055 60 -0.834 16.0286275188 1.4617898802 22.6367664816 # SOLV-3055-TIP3-OH2-OT + 9595 3055 18 0.417 16.5038509282 0.9249819756 23.2839494493 # SOLV-3055-TIP3-H1-HT + 9596 3055 18 0.417 16.2347922425 0.9809286567 21.8124236986 # SOLV-3055-TIP3-H2-HT + 9597 3056 60 -0.834 21.1732067071 2.5794760093 22.2012256749 # SOLV-3056-TIP3-OH2-OT + 9598 3056 18 0.417 21.8846849134 1.9627339875 22.4722299866 # SOLV-3056-TIP3-H1-HT + 9599 3056 18 0.417 20.5967426618 1.9939892281 21.6587003267 # SOLV-3056-TIP3-H2-HT + 9600 3057 60 -0.834 15.0743713131 7.3948923335 17.9661739088 # SOLV-3057-TIP3-OH2-OT + 9601 3057 18 0.417 14.8089687210 7.8707748437 17.1621408518 # SOLV-3057-TIP3-H1-HT + 9602 3057 18 0.417 15.3127165872 8.1426469206 18.5605939554 # SOLV-3057-TIP3-H2-HT + 9603 3058 60 -0.834 21.5456176896 -4.9247013069 23.2425319979 # SOLV-3058-TIP3-OH2-OT + 9604 3058 18 0.417 22.2015848394 -5.5551513972 23.5594106316 # SOLV-3058-TIP3-H1-HT + 9605 3058 18 0.417 21.0496685167 -4.7499622560 24.0539879225 # SOLV-3058-TIP3-H2-HT + 9606 3059 60 -0.834 19.6182147509 4.7341493768 21.3543228352 # SOLV-3059-TIP3-OH2-OT + 9607 3059 18 0.417 19.4021537716 4.4835341549 20.4397433528 # SOLV-3059-TIP3-H1-HT + 9608 3059 18 0.417 20.2369426320 4.0221002160 21.6221418055 # SOLV-3059-TIP3-H2-HT + 9609 3060 60 -0.834 20.2040896589 8.5507204451 23.4254765536 # SOLV-3060-TIP3-OH2-OT + 9610 3060 18 0.417 20.3420989396 8.2840064588 22.5019048831 # SOLV-3060-TIP3-H1-HT + 9611 3060 18 0.417 19.9193268371 7.7379955394 23.8606581005 # SOLV-3060-TIP3-H2-HT + 9612 3061 60 -0.834 18.6728389711 4.1197408499 18.5055403773 # SOLV-3061-TIP3-OH2-OT + 9613 3061 18 0.417 18.0026150802 4.6939864659 18.0730369191 # SOLV-3061-TIP3-H1-HT + 9614 3061 18 0.417 18.1463285124 3.3524663611 18.7565248763 # SOLV-3061-TIP3-H2-HT + 9615 3062 60 -0.834 23.9349563144 13.5941099179 18.9446289632 # SOLV-3062-TIP3-OH2-OT + 9616 3062 18 0.417 23.6854251997 13.1773961375 18.1120982003 # SOLV-3062-TIP3-H1-HT + 9617 3062 18 0.417 24.4350242369 14.3773760382 18.6459062430 # SOLV-3062-TIP3-H2-HT + 9618 3063 60 -0.834 17.5848155551 11.7908553360 20.7499592216 # SOLV-3063-TIP3-OH2-OT + 9619 3063 18 0.417 17.7860810793 11.4694365393 21.6590406916 # SOLV-3063-TIP3-H1-HT + 9620 3063 18 0.417 16.9589534133 11.1202305242 20.4380244751 # SOLV-3063-TIP3-H2-HT + 9621 3064 60 -0.834 23.5027531144 -1.5805481955 15.5726224609 # SOLV-3064-TIP3-OH2-OT + 9622 3064 18 0.417 22.8454200059 -1.8103313302 16.2505644521 # SOLV-3064-TIP3-H1-HT + 9623 3064 18 0.417 23.2845322607 -2.2400569949 14.8892746870 # SOLV-3064-TIP3-H2-HT + 9624 3065 60 -0.834 19.4674363733 1.1966200338 20.5811793006 # SOLV-3065-TIP3-OH2-OT + 9625 3065 18 0.417 18.5017004030 1.0456253766 20.4635286758 # SOLV-3065-TIP3-H1-HT + 9626 3065 18 0.417 19.7970922507 0.8647736438 19.7189835586 # SOLV-3065-TIP3-H2-HT + 9627 3066 60 -0.834 20.4979342688 -1.2804769015 14.1469453043 # SOLV-3066-TIP3-OH2-OT + 9628 3066 18 0.417 20.0132524062 -1.5229442104 14.9626852448 # SOLV-3066-TIP3-H1-HT + 9629 3066 18 0.417 19.8538618098 -0.6858622067 13.7161174799 # SOLV-3066-TIP3-H2-HT + 9630 3067 60 -0.834 13.9431683622 -1.6474228757 21.4211595026 # SOLV-3067-TIP3-OH2-OT + 9631 3067 18 0.417 14.5597011710 -1.5079832636 22.1701243598 # SOLV-3067-TIP3-H1-HT + 9632 3067 18 0.417 14.5312565545 -1.8543835500 20.6847015857 # SOLV-3067-TIP3-H2-HT + 9633 3068 60 -0.834 14.5760957563 -0.8561462872 16.6000165741 # SOLV-3068-TIP3-OH2-OT + 9634 3068 18 0.417 15.3132080513 -0.4048496173 16.1424003297 # SOLV-3068-TIP3-H1-HT + 9635 3068 18 0.417 14.0374506931 -0.0884365101 16.8763909378 # SOLV-3068-TIP3-H2-HT + 9636 3069 60 -0.834 21.7344405791 -1.1388627416 21.5737070363 # SOLV-3069-TIP3-OH2-OT + 9637 3069 18 0.417 20.8032747569 -1.2110669082 21.8598340414 # SOLV-3069-TIP3-H1-HT + 9638 3069 18 0.417 22.1718089706 -1.5578875446 22.3230687893 # SOLV-3069-TIP3-H2-HT + 9639 3070 60 -0.834 16.9511972003 0.3188498301 20.2847826950 # SOLV-3070-TIP3-OH2-OT + 9640 3070 18 0.417 16.1148257084 0.5945998131 19.8404395016 # SOLV-3070-TIP3-H1-HT + 9641 3070 18 0.417 17.0687800296 -0.6106306195 20.0025186210 # SOLV-3070-TIP3-H2-HT + 9642 3071 60 -0.834 20.3583928001 0.3775340878 18.1244480099 # SOLV-3071-TIP3-OH2-OT + 9643 3071 18 0.417 21.3227756389 0.3887421316 18.2559728255 # SOLV-3071-TIP3-H1-HT + 9644 3071 18 0.417 20.2375670619 0.8913672786 17.3003412763 # SOLV-3071-TIP3-H2-HT + 9645 3072 60 -0.834 19.5706018304 1.5940799396 15.7384952072 # SOLV-3072-TIP3-OH2-OT + 9646 3072 18 0.417 18.6316476440 1.3530657415 15.7484685032 # SOLV-3072-TIP3-H1-HT + 9647 3072 18 0.417 19.7962230629 1.3395320465 14.8255197558 # SOLV-3072-TIP3-H2-HT + 9648 3073 60 -0.834 23.3267723807 1.1644157233 23.3953692865 # SOLV-3073-TIP3-OH2-OT + 9649 3073 18 0.417 24.2061212692 1.2362821544 22.9767238403 # SOLV-3073-TIP3-H1-HT + 9650 3073 18 0.417 23.3816429301 0.2956460687 23.8242858968 # SOLV-3073-TIP3-H2-HT + 9651 3074 60 -0.834 17.9840322910 -2.2901780311 20.1097262107 # SOLV-3074-TIP3-OH2-OT + 9652 3074 18 0.417 17.3626975374 -3.0303549869 20.3143956199 # SOLV-3074-TIP3-H1-HT + 9653 3074 18 0.417 18.7292900105 -2.7981441423 19.7683325426 # SOLV-3074-TIP3-H2-HT + 9654 3075 60 -0.834 22.2579425187 6.3392854839 17.3112799978 # SOLV-3075-TIP3-OH2-OT + 9655 3075 18 0.417 21.7937649548 5.5270429353 17.0779089934 # SOLV-3075-TIP3-H1-HT + 9656 3075 18 0.417 22.1200070323 6.3762610256 18.2837063925 # SOLV-3075-TIP3-H2-HT + 9657 3076 60 -0.834 17.2150355995 5.1418354180 22.8236887171 # SOLV-3076-TIP3-OH2-OT + 9658 3076 18 0.417 18.0199773669 5.0298205128 22.2880060727 # SOLV-3076-TIP3-H1-HT + 9659 3076 18 0.417 17.5612210566 5.0175246080 23.7194429097 # SOLV-3076-TIP3-H2-HT + 9660 3077 60 -0.834 20.1923829373 8.9869563575 20.4690297988 # SOLV-3077-TIP3-OH2-OT + 9661 3077 18 0.417 20.5491101871 9.8527256142 20.1857101554 # SOLV-3077-TIP3-H1-HT + 9662 3077 18 0.417 19.2494888763 9.1707549970 20.4287227916 # SOLV-3077-TIP3-H2-HT + 9663 3078 60 -0.834 15.9476226590 3.6350877023 15.5750055337 # SOLV-3078-TIP3-OH2-OT + 9664 3078 18 0.417 16.3672691936 4.3685767814 16.0762679707 # SOLV-3078-TIP3-H1-HT + 9665 3078 18 0.417 15.0153017090 3.7398544382 15.8812682446 # SOLV-3078-TIP3-H2-HT + 9666 3079 60 -0.834 21.3556297728 6.4938643921 19.9351713460 # SOLV-3079-TIP3-OH2-OT + 9667 3079 18 0.417 21.1241453020 7.4276088098 20.1166502295 # SOLV-3079-TIP3-H1-HT + 9668 3079 18 0.417 20.8143275378 6.0368816416 20.5986316939 # SOLV-3079-TIP3-H2-HT + 9669 3080 60 -0.834 20.1334773596 11.7567869051 19.6989075444 # SOLV-3080-TIP3-OH2-OT + 9670 3080 18 0.417 19.2140483807 11.9062287258 20.0007712780 # SOLV-3080-TIP3-H1-HT + 9671 3080 18 0.417 20.5485710479 12.6052265448 19.9702152362 # SOLV-3080-TIP3-H2-HT + 9672 3081 60 -0.834 21.8079366231 9.3597849150 13.8766819484 # SOLV-3081-TIP3-OH2-OT + 9673 3081 18 0.417 21.8108428144 8.6306700619 13.2455871710 # SOLV-3081-TIP3-H1-HT + 9674 3081 18 0.417 21.4743856589 8.9417667502 14.7018092756 # SOLV-3081-TIP3-H2-HT + 9675 3082 60 -0.834 20.7969592014 8.4042515392 16.2192592629 # SOLV-3082-TIP3-OH2-OT + 9676 3082 18 0.417 21.3924664789 7.7929242055 16.7026555012 # SOLV-3082-TIP3-H1-HT + 9677 3082 18 0.417 20.8784129820 9.2314223018 16.7457463945 # SOLV-3082-TIP3-H2-HT + 9678 3083 60 -0.834 17.0036188563 5.7257663735 16.9764771577 # SOLV-3083-TIP3-OH2-OT + 9679 3083 18 0.417 16.2845776582 6.2052917195 17.4499469945 # SOLV-3083-TIP3-H1-HT + 9680 3083 18 0.417 17.3829349402 6.4632196665 16.4597130095 # SOLV-3083-TIP3-H2-HT + 9681 3084 60 -0.834 23.7010991112 10.5668317058 16.8113129819 # SOLV-3084-TIP3-OH2-OT + 9682 3084 18 0.417 22.7467770213 10.6280421575 17.0280256757 # SOLV-3084-TIP3-H1-HT + 9683 3084 18 0.417 23.7109137322 10.7047248856 15.8509107500 # SOLV-3084-TIP3-H2-HT + 9684 3085 60 -0.834 22.9184623447 -0.0838002793 19.4071277695 # SOLV-3085-TIP3-OH2-OT + 9685 3085 18 0.417 23.7784120625 -0.3685357022 19.7841310654 # SOLV-3085-TIP3-H1-HT + 9686 3085 18 0.417 22.3610136845 -0.3247788548 20.1858325892 # SOLV-3085-TIP3-H2-HT + 9687 3086 60 -0.834 21.0203625810 10.9801309249 17.2335986772 # SOLV-3086-TIP3-OH2-OT + 9688 3086 18 0.417 21.1745874357 11.8361193663 16.7733936073 # SOLV-3086-TIP3-H1-HT + 9689 3086 18 0.417 20.6956933476 11.2962686623 18.1056141518 # SOLV-3086-TIP3-H2-HT + 9690 3087 60 -0.834 19.5162924695 -1.9226300384 16.6234321436 # SOLV-3087-TIP3-OH2-OT + 9691 3087 18 0.417 19.4376746465 -1.2198753094 17.2935729812 # SOLV-3087-TIP3-H1-HT + 9692 3087 18 0.417 20.3584920529 -2.3273472394 16.9041370802 # SOLV-3087-TIP3-H2-HT + 9693 3088 60 -0.834 17.8841340390 8.1026758661 15.7229226795 # SOLV-3088-TIP3-OH2-OT + 9694 3088 18 0.417 17.9951739110 8.5827362586 16.5540467841 # SOLV-3088-TIP3-H1-HT + 9695 3088 18 0.417 18.6814200340 8.4103265029 15.2573965603 # SOLV-3088-TIP3-H2-HT + 9696 3089 60 -0.834 16.1262317073 0.9447649492 15.1144698578 # SOLV-3089-TIP3-OH2-OT + 9697 3089 18 0.417 16.0628618922 1.8939436814 15.3490645886 # SOLV-3089-TIP3-H1-HT + 9698 3089 18 0.417 15.4557201307 0.8574302248 14.4258885411 # SOLV-3089-TIP3-H2-HT + 9699 3090 60 -0.834 17.0350774225 -4.0549354883 23.4414238720 # SOLV-3090-TIP3-OH2-OT + 9700 3090 18 0.417 16.9845508520 -4.3084958748 22.4976603072 # SOLV-3090-TIP3-H1-HT + 9701 3090 18 0.417 16.9073298089 -4.9227521760 23.8870821235 # SOLV-3090-TIP3-H2-HT + 9702 3091 60 -0.834 15.6764525685 9.7164396384 19.3576559382 # SOLV-3091-TIP3-OH2-OT + 9703 3091 18 0.417 15.0662254943 9.9380706797 20.0716391791 # SOLV-3091-TIP3-H1-HT + 9704 3091 18 0.417 15.5259340532 10.4468483801 18.7078430660 # SOLV-3091-TIP3-H2-HT + 9705 3092 60 -0.834 24.2063229241 10.7308278322 13.9889249891 # SOLV-3092-TIP3-OH2-OT + 9706 3092 18 0.417 23.3344399614 10.2994452250 13.8603695772 # SOLV-3092-TIP3-H1-HT + 9707 3092 18 0.417 24.7788417072 9.9430995204 14.1324728890 # SOLV-3092-TIP3-H2-HT + 9708 3093 60 -0.834 20.3305086418 4.1371909163 16.3489749683 # SOLV-3093-TIP3-OH2-OT + 9709 3093 18 0.417 19.8340470686 4.3563390055 17.1656838339 # SOLV-3093-TIP3-H1-HT + 9710 3093 18 0.417 20.1106739644 3.1828762168 16.2899076877 # SOLV-3093-TIP3-H2-HT + 9711 3094 60 -0.834 21.8995987071 2.5993919143 13.8277395040 # SOLV-3094-TIP3-OH2-OT + 9712 3094 18 0.417 22.1200262820 1.7988078074 13.2986011154 # SOLV-3094-TIP3-H1-HT + 9713 3094 18 0.417 22.4587587714 2.4488862034 14.5952926289 # SOLV-3094-TIP3-H2-HT + 9714 3095 60 -0.834 21.9486823111 13.2614814979 15.9388987876 # SOLV-3095-TIP3-OH2-OT + 9715 3095 18 0.417 22.8679381100 13.2984643536 15.6498044952 # SOLV-3095-TIP3-H1-HT + 9716 3095 18 0.417 21.5891960001 13.9873174359 15.3952807915 # SOLV-3095-TIP3-H2-HT + 9717 3096 60 -0.834 15.1930029414 8.1737204363 15.0653846007 # SOLV-3096-TIP3-OH2-OT + 9718 3096 18 0.417 16.1536974601 8.1157299014 15.2396331608 # SOLV-3096-TIP3-H1-HT + 9719 3096 18 0.417 15.0641103058 7.4238849190 14.4407323231 # SOLV-3096-TIP3-H2-HT + 9720 3097 60 -0.834 14.1131982815 13.2882889661 20.4662366994 # SOLV-3097-TIP3-OH2-OT + 9721 3097 18 0.417 13.4807654903 12.9346287648 19.7999666645 # SOLV-3097-TIP3-H1-HT + 9722 3097 18 0.417 14.2822051982 12.4869285313 20.9983492441 # SOLV-3097-TIP3-H2-HT + 9723 3098 60 -0.834 14.6627831025 11.1386816285 22.1431565789 # SOLV-3098-TIP3-OH2-OT + 9724 3098 18 0.417 13.9658355526 10.6611110910 22.6067578508 # SOLV-3098-TIP3-H1-HT + 9725 3098 18 0.417 15.0488071313 11.6636693938 22.8598849807 # SOLV-3098-TIP3-H2-HT + 9726 3099 60 -0.834 15.7484423145 -1.6343714780 23.5319877858 # SOLV-3099-TIP3-OH2-OT + 9727 3099 18 0.417 16.2122361406 -2.4791501458 23.3570000569 # SOLV-3099-TIP3-H1-HT + 9728 3099 18 0.417 15.9330628439 -1.5443236815 24.4779683144 # SOLV-3099-TIP3-H2-HT + 9729 3100 60 -0.834 14.2483006578 -2.7506290702 18.5496378525 # SOLV-3100-TIP3-OH2-OT + 9730 3100 18 0.417 13.2827026169 -2.7203475782 18.6623037062 # SOLV-3100-TIP3-H1-HT + 9731 3100 18 0.417 14.3969280604 -2.0226135807 17.9138199794 # SOLV-3100-TIP3-H2-HT + 9732 3101 60 -0.834 18.3752370320 10.5975160851 23.0816924171 # SOLV-3101-TIP3-OH2-OT + 9733 3101 18 0.417 18.1099138672 9.7226346650 23.3878853021 # SOLV-3101-TIP3-H1-HT + 9734 3101 18 0.417 19.3427797594 10.4755113589 23.1214596762 # SOLV-3101-TIP3-H2-HT + 9735 3102 60 -0.834 16.6117218881 -4.5199253521 20.7021284690 # SOLV-3102-TIP3-OH2-OT + 9736 3102 18 0.417 15.6780013232 -4.6992020783 20.4458932055 # SOLV-3102-TIP3-H1-HT + 9737 3102 18 0.417 16.9867281645 -5.4230852725 20.6221238396 # SOLV-3102-TIP3-H2-HT + 9738 3103 60 -0.834 15.4669047625 -4.5521932308 16.7934503909 # SOLV-3103-TIP3-OH2-OT + 9739 3103 18 0.417 15.9715957469 -3.9219178753 16.2572514771 # SOLV-3103-TIP3-H1-HT + 9740 3103 18 0.417 15.0773349035 -3.9787465465 17.4882119677 # SOLV-3103-TIP3-H2-HT + 9741 3104 60 -0.834 21.2780806400 -4.6096050184 20.3303657421 # SOLV-3104-TIP3-OH2-OT + 9742 3104 18 0.417 22.1283161127 -4.9770202933 20.0177883226 # SOLV-3104-TIP3-H1-HT + 9743 3104 18 0.417 21.4141609464 -4.5508098504 21.2997400652 # SOLV-3104-TIP3-H2-HT + 9744 3105 60 -0.834 15.4778983035 11.6664041329 17.4413996994 # SOLV-3105-TIP3-OH2-OT + 9745 3105 18 0.417 14.6599225295 11.6368300062 16.9089859307 # SOLV-3105-TIP3-H1-HT + 9746 3105 18 0.417 15.6776891322 12.6229151941 17.3438743818 # SOLV-3105-TIP3-H2-HT + 9747 3106 60 -0.834 17.3897856342 -2.8575126809 15.0464463298 # SOLV-3106-TIP3-OH2-OT + 9748 3106 18 0.417 17.8882160988 -3.4795669265 14.4781923972 # SOLV-3106-TIP3-H1-HT + 9749 3106 18 0.417 18.0706509317 -2.5919653060 15.6965060616 # SOLV-3106-TIP3-H2-HT + 9750 3107 60 -0.834 22.0490482403 -2.4481755837 17.8582633199 # SOLV-3107-TIP3-OH2-OT + 9751 3107 18 0.417 21.8694661056 -3.2170870825 18.4365448645 # SOLV-3107-TIP3-H1-HT + 9752 3107 18 0.417 22.1787828831 -1.7285849506 18.5017017145 # SOLV-3107-TIP3-H2-HT + 9753 3108 60 -0.834 17.1041316721 12.1773485312 14.3373584867 # SOLV-3108-TIP3-OH2-OT + 9754 3108 18 0.417 16.9545164862 12.2600326145 15.2900739645 # SOLV-3108-TIP3-H1-HT + 9755 3108 18 0.417 17.9138697976 11.6174567271 14.3028672800 # SOLV-3108-TIP3-H2-HT + 9756 3109 60 -0.834 -12.2114417416 23.8068604225 20.4990103697 # SOLV-3109-TIP3-OH2-OT + 9757 3109 18 0.417 -12.7868833221 24.5996303441 20.5247294698 # SOLV-3109-TIP3-H1-HT + 9758 3109 18 0.417 -12.7041950077 23.3063266299 19.8129899497 # SOLV-3109-TIP3-H2-HT + 9759 3110 60 -0.834 -22.9998043418 20.6820673636 19.6015884446 # SOLV-3110-TIP3-OH2-OT + 9760 3110 18 0.417 -22.9758428332 21.5141890027 20.1047341187 # SOLV-3110-TIP3-H1-HT + 9761 3110 18 0.417 -23.9201540639 20.5988813853 19.3308227835 # SOLV-3110-TIP3-H2-HT + 9762 3111 60 -0.834 -22.0852055764 22.5455559224 21.5310195342 # SOLV-3111-TIP3-OH2-OT + 9763 3111 18 0.417 -22.3700490292 21.8280263454 22.1264051573 # SOLV-3111-TIP3-H1-HT + 9764 3111 18 0.417 -21.1298440602 22.3596917441 21.4789119453 # SOLV-3111-TIP3-H2-HT + 9765 3112 60 -0.834 -18.1891045908 17.9108281665 22.3264168263 # SOLV-3112-TIP3-OH2-OT + 9766 3112 18 0.417 -18.1743273926 18.7723133719 21.8622973190 # SOLV-3112-TIP3-H1-HT + 9767 3112 18 0.417 -18.8951241808 17.4579636121 21.8224773556 # SOLV-3112-TIP3-H2-HT + 9768 3113 60 -0.834 -10.4803567213 18.1811460378 20.2515869771 # SOLV-3113-TIP3-OH2-OT + 9769 3113 18 0.417 -9.9782413329 17.7521809333 20.9891258586 # SOLV-3113-TIP3-H1-HT + 9770 3113 18 0.417 -9.7506929728 18.6120587348 19.7720510611 # SOLV-3113-TIP3-H2-HT + 9771 3114 60 -0.834 -22.0699323519 20.0373606228 22.6933864482 # SOLV-3114-TIP3-OH2-OT + 9772 3114 18 0.417 -21.3654464301 19.6884011298 23.2618958887 # SOLV-3114-TIP3-H1-HT + 9773 3114 18 0.417 -21.7703051723 19.7190796616 21.8169171789 # SOLV-3114-TIP3-H2-HT + 9774 3115 60 -0.834 -16.5583602329 21.5258445641 22.4160336711 # SOLV-3115-TIP3-OH2-OT + 9775 3115 18 0.417 -15.7714227305 20.9399831115 22.4599915239 # SOLV-3115-TIP3-H1-HT + 9776 3115 18 0.417 -17.0990495946 21.0434483459 21.7533075413 # SOLV-3115-TIP3-H2-HT + 9777 3116 60 -0.834 -9.2914566166 17.0520910603 22.3465326084 # SOLV-3116-TIP3-OH2-OT + 9778 3116 18 0.417 -9.8457235695 16.2689077661 22.5433918837 # SOLV-3116-TIP3-H1-HT + 9779 3116 18 0.417 -8.7891721286 17.1616827294 23.1795304344 # SOLV-3116-TIP3-H2-HT + 9780 3117 60 -0.834 -15.8229355776 14.0370855286 23.4487152521 # SOLV-3117-TIP3-OH2-OT + 9781 3117 18 0.417 -15.7214728964 13.1954809532 23.9226983845 # SOLV-3117-TIP3-H1-HT + 9782 3117 18 0.417 -16.2955870027 14.5547443607 24.1178801955 # SOLV-3117-TIP3-H2-HT + 9783 3118 60 -0.834 -13.4172036423 22.7630491349 18.2430476424 # SOLV-3118-TIP3-OH2-OT + 9784 3118 18 0.417 -14.1731205208 23.1729424647 17.8037729405 # SOLV-3118-TIP3-H1-HT + 9785 3118 18 0.417 -12.7439540494 22.7566823786 17.5344009205 # SOLV-3118-TIP3-H2-HT + 9786 3119 60 -0.834 -13.2127614741 21.4385700678 15.0411033008 # SOLV-3119-TIP3-OH2-OT + 9787 3119 18 0.417 -12.5332399639 21.7370227292 15.6746490055 # SOLV-3119-TIP3-H1-HT + 9788 3119 18 0.417 -12.6689397464 20.8574738044 14.4744415727 # SOLV-3119-TIP3-H2-HT + 9789 3120 60 -0.834 -9.9849249233 22.7986865221 19.1450747967 # SOLV-3120-TIP3-OH2-OT + 9790 3120 18 0.417 -10.6561421166 23.0028808407 19.8275868275 # SOLV-3120-TIP3-H1-HT + 9791 3120 18 0.417 -9.2893406805 22.3520338875 19.6791034656 # SOLV-3120-TIP3-H2-HT + 9792 3121 60 -0.834 -19.1230999697 22.9201931771 21.2436642749 # SOLV-3121-TIP3-OH2-OT + 9793 3121 18 0.417 -18.8886080707 22.7693968876 20.3033840842 # SOLV-3121-TIP3-H1-HT + 9794 3121 18 0.417 -18.2528382929 22.8302194305 21.6631832024 # SOLV-3121-TIP3-H2-HT + 9795 3122 60 -0.834 -11.1783251143 22.3400474344 16.6817101152 # SOLV-3122-TIP3-OH2-OT + 9796 3122 18 0.417 -10.6436954830 22.6291991955 17.4527317118 # SOLV-3122-TIP3-H1-HT + 9797 3122 18 0.417 -10.6039549330 22.6264950600 15.9288739284 # SOLV-3122-TIP3-H2-HT + 9798 3123 60 -0.834 -7.3241145218 13.8668110085 16.6997729679 # SOLV-3123-TIP3-OH2-OT + 9799 3123 18 0.417 -8.1926144156 14.1665367179 17.0402121914 # SOLV-3123-TIP3-H1-HT + 9800 3123 18 0.417 -6.9488108483 14.7135361638 16.3743162453 # SOLV-3123-TIP3-H2-HT + 9801 3124 60 -0.834 -19.2612701995 22.7706827190 18.4592917433 # SOLV-3124-TIP3-OH2-OT + 9802 3124 18 0.417 -19.5438500732 23.5316726389 17.9341351231 # SOLV-3124-TIP3-H1-HT + 9803 3124 18 0.417 -19.9334035534 22.1118673413 18.2484648020 # SOLV-3124-TIP3-H2-HT + 9804 3125 60 -0.834 -9.4596092782 22.9238726287 14.6597127781 # SOLV-3125-TIP3-OH2-OT + 9805 3125 18 0.417 -9.3886116705 23.2395918823 13.7518546626 # SOLV-3125-TIP3-H1-HT + 9806 3125 18 0.417 -8.7343428903 23.4247205828 15.0953694020 # SOLV-3125-TIP3-H2-HT + 9807 3126 60 -0.834 -13.9815071907 17.0676740886 15.4001590152 # SOLV-3126-TIP3-OH2-OT + 9808 3126 18 0.417 -14.7352587383 17.6164655847 15.5935016834 # SOLV-3126-TIP3-H1-HT + 9809 3126 18 0.417 -14.3650592498 16.4207570334 14.7690328346 # SOLV-3126-TIP3-H2-HT + 9810 3127 60 -0.834 -18.1099903363 20.0704197226 20.6404701462 # SOLV-3127-TIP3-OH2-OT + 9811 3127 18 0.417 -19.0862968700 20.0327556727 20.5183414245 # SOLV-3127-TIP3-H1-HT + 9812 3127 18 0.417 -17.8316172514 19.6972796028 19.7751483437 # SOLV-3127-TIP3-H2-HT + 9813 3128 60 -0.834 -12.7436935683 20.3695638023 19.4591100482 # SOLV-3128-TIP3-OH2-OT + 9814 3128 18 0.417 -13.0258894075 21.1926613074 19.0090294143 # SOLV-3128-TIP3-H1-HT + 9815 3128 18 0.417 -12.0158945144 20.0580632501 18.8837708309 # SOLV-3128-TIP3-H2-HT + 9816 3129 60 -0.834 -11.8841303802 19.8997932150 22.0070283414 # SOLV-3129-TIP3-OH2-OT + 9817 3129 18 0.417 -12.2587466714 20.2898074632 21.1882175824 # SOLV-3129-TIP3-H1-HT + 9818 3129 18 0.417 -11.4350810177 19.1341039280 21.5980007567 # SOLV-3129-TIP3-H2-HT + 9819 3130 60 -0.834 -17.1215771656 17.7494922585 14.3733283080 # SOLV-3130-TIP3-OH2-OT + 9820 3130 18 0.417 -17.3205740142 18.4528895115 15.0279885636 # SOLV-3130-TIP3-H1-HT + 9821 3130 18 0.417 -17.7656959334 18.0148088509 13.6926616225 # SOLV-3130-TIP3-H2-HT + 9822 3131 60 -0.834 -23.1199460722 17.5905640777 21.1228586261 # SOLV-3131-TIP3-OH2-OT + 9823 3131 18 0.417 -22.7549725855 17.4587907957 22.0231172349 # SOLV-3131-TIP3-H1-HT + 9824 3131 18 0.417 -22.7865709820 16.8129917018 20.6581253152 # SOLV-3131-TIP3-H2-HT + 9825 3132 60 -0.834 -22.3253078735 18.2154359553 17.2653943383 # SOLV-3132-TIP3-OH2-OT + 9826 3132 18 0.417 -21.8735592990 18.8541099159 16.6784141619 # SOLV-3132-TIP3-H1-HT + 9827 3132 18 0.417 -23.0389874850 17.9225172830 16.6732305964 # SOLV-3132-TIP3-H2-HT + 9828 3133 60 -0.834 -15.5694572861 17.4741200739 21.3602142402 # SOLV-3133-TIP3-OH2-OT + 9829 3133 18 0.417 -16.4229940765 17.6029966701 21.8147541981 # SOLV-3133-TIP3-H1-HT + 9830 3133 18 0.417 -15.0312522888 17.0627467552 22.0627913368 # SOLV-3133-TIP3-H2-HT + 9831 3134 60 -0.834 -20.7018662606 19.4239942803 20.2973461208 # SOLV-3134-TIP3-OH2-OT + 9832 3134 18 0.417 -21.5236483919 19.6777751386 19.8194978183 # SOLV-3134-TIP3-H1-HT + 9833 3134 18 0.417 -20.6107066697 18.4774079285 20.0695772210 # SOLV-3134-TIP3-H2-HT + 9834 3135 60 -0.834 -17.4485005597 18.9093482565 18.2571305521 # SOLV-3135-TIP3-OH2-OT + 9835 3135 18 0.417 -16.4710172506 18.9559213912 18.3178800202 # SOLV-3135-TIP3-H1-HT + 9836 3135 18 0.417 -17.6418491552 19.3353327943 17.3956290947 # SOLV-3135-TIP3-H2-HT + 9837 3136 60 -0.834 -17.9323046423 19.8915231858 15.7167754850 # SOLV-3136-TIP3-OH2-OT + 9838 3136 18 0.417 -18.5849685762 19.9298661166 14.9892397551 # SOLV-3136-TIP3-H1-HT + 9839 3136 18 0.417 -17.2504997271 20.5241297194 15.3994355493 # SOLV-3136-TIP3-H2-HT + 9840 3137 60 -0.834 -14.4077618448 19.9419391505 23.1459164403 # SOLV-3137-TIP3-OH2-OT + 9841 3137 18 0.417 -13.5344019026 19.8841522980 22.7093900751 # SOLV-3137-TIP3-H1-HT + 9842 3137 18 0.417 -14.3437437990 19.2371361843 23.8034185900 # SOLV-3137-TIP3-H2-HT + 9843 3138 60 -0.834 -19.8609321829 16.7348364168 20.3718757623 # SOLV-3138-TIP3-OH2-OT + 9844 3138 18 0.417 -20.4140649045 15.9249532186 20.4737317006 # SOLV-3138-TIP3-H1-HT + 9845 3138 18 0.417 -19.1523769903 16.4087353512 19.8141343183 # SOLV-3138-TIP3-H2-HT + 9846 3139 60 -0.834 -11.3397228709 17.5062723310 15.9979798673 # SOLV-3139-TIP3-OH2-OT + 9847 3139 18 0.417 -12.3056436281 17.4891622489 15.8094285416 # SOLV-3139-TIP3-H1-HT + 9848 3139 18 0.417 -11.2067780055 18.3788283132 16.4216237339 # SOLV-3139-TIP3-H2-HT + 9849 3140 60 -0.834 -10.7114494843 19.7158332891 17.5944528835 # SOLV-3140-TIP3-OH2-OT + 9850 3140 18 0.417 -9.7919815798 19.6085360745 17.9086545742 # SOLV-3140-TIP3-H1-HT + 9851 3140 18 0.417 -10.7014094886 20.6130551936 17.2144073534 # SOLV-3140-TIP3-H2-HT + 9852 3141 60 -0.834 -6.0661938556 19.9556097840 17.2624820055 # SOLV-3141-TIP3-OH2-OT + 9853 3141 18 0.417 -6.5300245426 19.7707813570 16.4094523132 # SOLV-3141-TIP3-H1-HT + 9854 3141 18 0.417 -5.8536942713 20.8990226768 17.0862168989 # SOLV-3141-TIP3-H2-HT + 9855 3142 60 -0.834 -21.9872233935 22.4636502692 15.1998465200 # SOLV-3142-TIP3-OH2-OT + 9856 3142 18 0.417 -21.3508491379 23.0569712341 15.6393620859 # SOLV-3142-TIP3-H1-HT + 9857 3142 18 0.417 -22.7876887163 22.9158231555 15.5004083756 # SOLV-3142-TIP3-H2-HT + 9858 3143 60 -0.834 -11.6358049125 16.4001541484 18.5000498454 # SOLV-3143-TIP3-OH2-OT + 9859 3143 18 0.417 -11.5420166428 16.7757963333 17.5996387412 # SOLV-3143-TIP3-H1-HT + 9860 3143 18 0.417 -11.2415841893 17.1133986411 19.0519095062 # SOLV-3143-TIP3-H2-HT + 9861 3144 60 -0.834 -14.8285255092 18.5749394969 18.9704438362 # SOLV-3144-TIP3-OH2-OT + 9862 3144 18 0.417 -14.0892283751 19.1711620741 19.2014858218 # SOLV-3144-TIP3-H1-HT + 9863 3144 18 0.417 -15.0575948810 18.2146768892 19.8574962470 # SOLV-3144-TIP3-H2-HT + 9864 3145 60 -0.834 -13.8429400063 15.5567793048 19.8772218955 # SOLV-3145-TIP3-OH2-OT + 9865 3145 18 0.417 -13.8000247982 15.9894411262 20.7548027852 # SOLV-3145-TIP3-H1-HT + 9866 3145 18 0.417 -13.0361889018 15.9230129921 19.4522272034 # SOLV-3145-TIP3-H2-HT + 9867 3146 60 -0.834 -9.3703580552 20.8026996735 22.9664156808 # SOLV-3146-TIP3-OH2-OT + 9868 3146 18 0.417 -10.2958533525 20.5330437733 22.8110249887 # SOLV-3146-TIP3-H1-HT + 9869 3146 18 0.417 -9.2823747369 20.7044648584 23.9242784006 # SOLV-3146-TIP3-H2-HT + 9870 3147 60 -0.834 -21.6634470450 19.7310386489 15.1519432225 # SOLV-3147-TIP3-OH2-OT + 9871 3147 18 0.417 -21.8019085683 20.6988276874 15.1541131769 # SOLV-3147-TIP3-H1-HT + 9872 3147 18 0.417 -22.2730500378 19.4194532098 14.4755151143 # SOLV-3147-TIP3-H2-HT + 9873 3148 60 -0.834 -20.6329026685 14.6648732045 23.5114757231 # SOLV-3148-TIP3-OH2-OT + 9874 3148 18 0.417 -20.7846384961 14.3090163812 22.6215932841 # SOLV-3148-TIP3-H1-HT + 9875 3148 18 0.417 -20.6975923451 13.8427716231 24.0568029459 # SOLV-3148-TIP3-H2-HT + 9876 3149 60 -0.834 -17.6230424889 23.2933601563 16.1622447227 # SOLV-3149-TIP3-OH2-OT + 9877 3149 18 0.417 -17.7103665529 23.0341088766 17.0900384214 # SOLV-3149-TIP3-H1-HT + 9878 3149 18 0.417 -16.9013819505 22.7248159435 15.8419977977 # SOLV-3149-TIP3-H2-HT + 9879 3150 60 -0.834 -15.9267566265 21.5191837488 14.8498970429 # SOLV-3150-TIP3-OH2-OT + 9880 3150 18 0.417 -15.9753697211 21.7847748436 13.9023671723 # SOLV-3150-TIP3-H1-HT + 9881 3150 18 0.417 -14.9477430826 21.4771902388 14.9582881509 # SOLV-3150-TIP3-H2-HT + 9882 3151 60 -0.834 -5.6587126407 22.7377217164 19.9470229378 # SOLV-3151-TIP3-OH2-OT + 9883 3151 18 0.417 -6.4919838585 22.3586830164 20.3002337842 # SOLV-3151-TIP3-H1-HT + 9884 3151 18 0.417 -5.0710069587 22.7454885410 20.7319165726 # SOLV-3151-TIP3-H2-HT + 9885 3152 60 -0.834 -5.5718053853 22.6128356171 16.6898822936 # SOLV-3152-TIP3-OH2-OT + 9886 3152 18 0.417 -6.3537919749 23.0930175854 16.3426648583 # SOLV-3152-TIP3-H1-HT + 9887 3152 18 0.417 -5.4305345502 23.0805056119 17.5269991491 # SOLV-3152-TIP3-H2-HT + 9888 3153 60 -0.834 -7.1481860917 19.8733895016 14.8042381681 # SOLV-3153-TIP3-OH2-OT + 9889 3153 18 0.417 -7.2453603631 20.3929024784 13.9986151308 # SOLV-3153-TIP3-H1-HT + 9890 3153 18 0.417 -7.4388876938 18.9891945296 14.4824201407 # SOLV-3153-TIP3-H2-HT + 9891 3154 60 -0.834 -8.0938296380 21.4154519301 20.6238857340 # SOLV-3154-TIP3-OH2-OT + 9892 3154 18 0.417 -8.0616066347 20.5019200142 20.2891958856 # SOLV-3154-TIP3-H1-HT + 9893 3154 18 0.417 -8.4712547167 21.2763549882 21.5246355917 # SOLV-3154-TIP3-H2-HT + 9894 3155 60 -0.834 -7.9391912619 17.4474969880 13.9537674440 # SOLV-3155-TIP3-OH2-OT + 9895 3155 18 0.417 -7.4462556980 16.8391543992 14.5400786341 # SOLV-3155-TIP3-H1-HT + 9896 3155 18 0.417 -8.7568065388 16.9642149739 13.7548004207 # SOLV-3155-TIP3-H2-HT + 9897 3156 60 -0.834 -8.1958618480 19.0696124992 18.8656955061 # SOLV-3156-TIP3-OH2-OT + 9898 3156 18 0.417 -7.9331549741 18.1209117768 18.9397731683 # SOLV-3156-TIP3-H1-HT + 9899 3156 18 0.417 -7.4287269433 19.4093053463 18.3587789393 # SOLV-3156-TIP3-H2-HT + 9900 3157 60 -0.834 -7.6511604898 16.3595758358 18.9844260609 # SOLV-3157-TIP3-OH2-OT + 9901 3157 18 0.417 -7.4612033009 15.9396879780 19.8517993597 # SOLV-3157-TIP3-H1-HT + 9902 3157 18 0.417 -8.3056369919 15.7300792315 18.6207942082 # SOLV-3157-TIP3-H2-HT + 9903 3158 60 -0.834 -22.0727692328 17.0082544390 23.6458792382 # SOLV-3158-TIP3-OH2-OT + 9904 3158 18 0.417 -21.5565817711 16.1841141335 23.4994091594 # SOLV-3158-TIP3-H1-HT + 9905 3158 18 0.417 -21.7500813368 17.2178037173 24.5382974315 # SOLV-3158-TIP3-H2-HT + 9906 3159 60 -0.834 -6.1230627817 16.0760846020 15.5883980382 # SOLV-3159-TIP3-OH2-OT + 9907 3159 18 0.417 -5.6492267455 15.5048860022 14.9484703173 # SOLV-3159-TIP3-H1-HT + 9908 3159 18 0.417 -5.4062164723 16.6694546791 15.8982710857 # SOLV-3159-TIP3-H2-HT + 9909 3160 60 -0.834 -23.1178259480 16.0680786951 18.5509700875 # SOLV-3160-TIP3-OH2-OT + 9910 3160 18 0.417 -24.0198830942 16.4109574911 18.5067628979 # SOLV-3160-TIP3-H1-HT + 9911 3160 18 0.417 -22.6223277953 16.8765156662 18.2694493825 # SOLV-3160-TIP3-H2-HT + 9912 3161 60 -0.834 -13.7248133623 15.8747679113 22.6929954726 # SOLV-3161-TIP3-OH2-OT + 9913 3161 18 0.417 -14.2095703484 15.1085427667 23.0603719384 # SOLV-3161-TIP3-H1-HT + 9914 3161 18 0.417 -12.7977583895 15.6044158582 22.8024216309 # SOLV-3161-TIP3-H2-HT + 9915 3162 60 -0.834 -8.2088516085 13.6909489060 22.9477821154 # SOLV-3162-TIP3-OH2-OT + 9916 3162 18 0.417 -7.6648678361 14.3541177435 22.4719796747 # SOLV-3162-TIP3-H1-HT + 9917 3162 18 0.417 -9.0296345068 14.1680813023 23.1267070607 # SOLV-3162-TIP3-H2-HT + 9918 3163 60 -0.834 -6.6698290780 15.1710199777 21.2492698022 # SOLV-3163-TIP3-OH2-OT + 9919 3163 18 0.417 -5.9645175948 14.5420148769 20.9869054917 # SOLV-3163-TIP3-H1-HT + 9920 3163 18 0.417 -6.1296440756 15.9749447885 21.4297450566 # SOLV-3163-TIP3-H2-HT + 9921 3164 60 -0.834 -21.2144704067 14.3848520470 20.5919404820 # SOLV-3164-TIP3-OH2-OT + 9922 3164 18 0.417 -22.0652402193 14.0779641759 20.2453099370 # SOLV-3164-TIP3-H1-HT + 9923 3164 18 0.417 -20.6933053753 13.5547875888 20.5762577770 # SOLV-3164-TIP3-H2-HT + 9924 3165 60 -0.834 -22.4192961653 14.3044626725 16.4195527601 # SOLV-3165-TIP3-OH2-OT + 9925 3165 18 0.417 -21.8667114081 14.7337968463 15.7409985981 # SOLV-3165-TIP3-H1-HT + 9926 3165 18 0.417 -22.6334807298 15.0668973256 16.9803435524 # SOLV-3165-TIP3-H2-HT + 9927 3166 60 -0.834 -16.3953458062 14.2281851162 20.7161407450 # SOLV-3166-TIP3-OH2-OT + 9928 3166 18 0.417 -15.4857307519 14.5615765561 20.6994628533 # SOLV-3166-TIP3-H1-HT + 9929 3166 18 0.417 -16.4878929365 14.0980246635 21.6848439036 # SOLV-3166-TIP3-H2-HT + 9930 3167 60 -0.834 -10.8014768337 14.8045625083 22.3369213803 # SOLV-3167-TIP3-OH2-OT + 9931 3167 18 0.417 -10.5219815592 14.5885792207 21.4385757984 # SOLV-3167-TIP3-H1-HT + 9932 3167 18 0.417 -11.2968644113 13.9817574844 22.5670107038 # SOLV-3167-TIP3-H2-HT + 9933 3168 60 -0.834 -9.6271875167 14.6068528721 18.0715162496 # SOLV-3168-TIP3-OH2-OT + 9934 3168 18 0.417 -10.3843063231 15.2148898188 18.2027305890 # SOLV-3168-TIP3-H1-HT + 9935 3168 18 0.417 -10.0686602721 13.7481747167 18.2324448521 # SOLV-3168-TIP3-H2-HT + 9936 3169 60 -0.834 -20.5051559164 15.8898857874 14.9802929448 # SOLV-3169-TIP3-OH2-OT + 9937 3169 18 0.417 -19.9395476212 15.3265320139 14.4115028725 # SOLV-3169-TIP3-H1-HT + 9938 3169 18 0.417 -19.8612696459 16.3892335851 15.4946613283 # SOLV-3169-TIP3-H2-HT + 9939 3170 60 -0.834 6.6511299080 23.7916410120 20.4935087559 # SOLV-3170-TIP3-OH2-OT + 9940 3170 18 0.417 6.0763371090 24.5840014928 20.5144328931 # SOLV-3170-TIP3-H1-HT + 9941 3170 18 0.417 6.1761949278 23.2987252293 19.7896780447 # SOLV-3170-TIP3-H2-HT + 9942 3171 60 -0.834 -4.1625220154 20.3617393258 19.2712646484 # SOLV-3171-TIP3-OH2-OT + 9943 3171 18 0.417 -4.5591265748 21.1970735232 19.5706228550 # SOLV-3171-TIP3-H1-HT + 9944 3171 18 0.417 -4.8344480237 20.0595028561 18.6369180671 # SOLV-3171-TIP3-H2-HT + 9945 3172 60 -0.834 -3.5866210619 22.6037094964 21.7806298531 # SOLV-3172-TIP3-OH2-OT + 9946 3172 18 0.417 -3.6329347993 21.8028876364 22.3444324020 # SOLV-3172-TIP3-H1-HT + 9947 3172 18 0.417 -2.6387721018 22.5999596326 21.6014582623 # SOLV-3172-TIP3-H2-HT + 9948 3173 60 -0.834 0.7104236592 17.8290925916 22.2628290238 # SOLV-3173-TIP3-OH2-OT + 9949 3173 18 0.417 0.6801298618 18.6985432518 21.8140184173 # SOLV-3173-TIP3-H1-HT + 9950 3173 18 0.417 0.1130131016 17.3184326191 21.6808604118 # SOLV-3173-TIP3-H2-HT + 9951 3174 60 -0.834 8.3863033841 18.1990120156 20.2700710867 # SOLV-3174-TIP3-OH2-OT + 9952 3174 18 0.417 8.8945062019 17.7547935551 20.9935489430 # SOLV-3174-TIP3-H1-HT + 9953 3174 18 0.417 9.1164914446 18.6078246961 19.7709008325 # SOLV-3174-TIP3-H2-HT + 9954 3175 60 -0.834 -2.8877459276 20.1616944257 22.7894565806 # SOLV-3175-TIP3-OH2-OT + 9955 3175 18 0.417 -2.2223972526 19.6428377615 23.2542579853 # SOLV-3175-TIP3-H1-HT + 9956 3175 18 0.417 -2.7531591102 19.8163703115 21.8837967978 # SOLV-3175-TIP3-H2-HT + 9957 3176 60 -0.834 2.2922747720 21.5521844155 22.3481365578 # SOLV-3176-TIP3-OH2-OT + 9958 3176 18 0.417 3.0908795737 20.9887661953 22.4175072902 # SOLV-3176-TIP3-H1-HT + 9959 3176 18 0.417 1.7477205694 21.0215096189 21.7267198989 # SOLV-3176-TIP3-H2-HT + 9960 3177 60 -0.834 9.5925998338 17.0109632406 22.3264938419 # SOLV-3177-TIP3-OH2-OT + 9961 3177 18 0.417 9.0355140830 16.2220160708 22.4948467192 # SOLV-3177-TIP3-H1-HT + 9962 3177 18 0.417 10.0463060504 17.1240528245 23.1862094731 # SOLV-3177-TIP3-H2-HT + 9963 3178 60 -0.834 3.1583685218 14.0494144915 23.2993668019 # SOLV-3178-TIP3-OH2-OT + 9964 3178 18 0.417 3.3017044061 13.2218145055 23.7825966322 # SOLV-3178-TIP3-H1-HT + 9965 3178 18 0.417 2.5766112203 14.5263323746 23.9094019838 # SOLV-3178-TIP3-H2-HT + 9966 3179 60 -0.834 5.4566740524 22.7712399612 18.2124345840 # SOLV-3179-TIP3-OH2-OT + 9967 3179 18 0.417 4.6877907359 23.0763058023 17.7148826075 # SOLV-3179-TIP3-H1-HT + 9968 3179 18 0.417 6.1489232056 22.7380169854 17.5208007873 # SOLV-3179-TIP3-H2-HT + 9969 3180 60 -0.834 5.6491477163 21.5403846249 15.0206363396 # SOLV-3180-TIP3-OH2-OT + 9970 3180 18 0.417 6.3441829564 21.7568428229 15.6715109021 # SOLV-3180-TIP3-H1-HT + 9971 3180 18 0.417 6.1406149146 20.8963187874 14.4707108462 # SOLV-3180-TIP3-H2-HT + 9972 3181 60 -0.834 8.8843071106 22.7891938964 19.1363736691 # SOLV-3181-TIP3-OH2-OT + 9973 3181 18 0.417 8.2208438464 22.9842500033 19.8275331464 # SOLV-3181-TIP3-H1-HT + 9974 3181 18 0.417 9.5850515180 22.3376936024 19.6597481613 # SOLV-3181-TIP3-H2-HT + 9975 3182 60 -0.834 -0.2043179513 23.0093001684 21.2892001455 # SOLV-3182-TIP3-OH2-OT + 9976 3182 18 0.417 -0.0335201775 22.8159634927 20.3444178535 # SOLV-3182-TIP3-H1-HT + 9977 3182 18 0.417 0.6387212526 22.7444921745 21.6919709863 # SOLV-3182-TIP3-H2-HT + 9978 3183 60 -0.834 7.6951968187 22.3322128497 16.6791881016 # SOLV-3183-TIP3-OH2-OT + 9979 3183 18 0.417 8.2406888289 22.6087029747 17.4470842561 # SOLV-3183-TIP3-H1-HT + 9980 3183 18 0.417 8.2709286624 22.6136422876 15.9235902103 # SOLV-3183-TIP3-H2-HT + 9981 3184 60 -0.834 11.5308445061 13.8462422497 16.7211456406 # SOLV-3184-TIP3-OH2-OT + 9982 3184 18 0.417 10.6526980171 14.1361872372 17.0457788843 # SOLV-3184-TIP3-H1-HT + 9983 3184 18 0.417 11.8964487592 14.6995605565 16.4016045953 # SOLV-3184-TIP3-H2-HT + 9984 3185 60 -0.834 -0.5147541886 22.7857533767 18.4881885374 # SOLV-3185-TIP3-OH2-OT + 9985 3185 18 0.417 -0.7008889935 23.4812589644 17.8411477458 # SOLV-3185-TIP3-H1-HT + 9986 3185 18 0.417 -0.9278524502 22.0125695910 18.0848888685 # SOLV-3185-TIP3-H2-HT + 9987 3186 60 -0.834 9.3908616178 22.9575301202 14.6735603251 # SOLV-3186-TIP3-OH2-OT + 9988 3186 18 0.417 9.4507080658 23.2614197389 13.7595740962 # SOLV-3186-TIP3-H1-HT + 9989 3186 18 0.417 10.1362840271 23.4434037789 15.0909836125 # SOLV-3186-TIP3-H2-HT + 9990 3187 60 -0.834 4.8412547269 17.0013016027 15.3416519097 # SOLV-3187-TIP3-OH2-OT + 9991 3187 18 0.417 4.2529502700 16.9356181657 16.1193195094 # SOLV-3187-TIP3-H1-HT + 9992 3187 18 0.417 4.4028747363 16.3501462146 14.7553095930 # SOLV-3187-TIP3-H2-HT + 9993 3188 60 -0.834 0.6560515496 20.0702212471 20.6743745711 # SOLV-3188-TIP3-OH2-OT + 9994 3188 18 0.417 -0.3170502491 19.9730994762 20.5755772613 # SOLV-3188-TIP3-H1-HT + 9995 3188 18 0.417 0.9348196244 19.7726643589 19.7787112250 # SOLV-3188-TIP3-H2-HT + 9996 3189 60 -0.834 6.1358616554 20.4245900986 19.4845499805 # SOLV-3189-TIP3-OH2-OT + 9997 3189 18 0.417 5.8588708179 21.2301481779 19.0009165004 # SOLV-3189-TIP3-H1-HT + 9998 3189 18 0.417 6.8450585872 20.0735747592 18.9058386122 # SOLV-3189-TIP3-H2-HT + 9999 3190 60 -0.834 6.9826236436 19.9171800370 22.0181967600 # SOLV-3190-TIP3-OH2-OT + 10000 3190 18 0.417 6.6192356859 20.3238162940 21.2024326172 # SOLV-3190-TIP3-H1-HT + 10001 3190 18 0.417 7.4095528133 19.1410932837 21.6032812558 # SOLV-3190-TIP3-H2-HT + 10002 3191 60 -0.834 1.7239981954 17.5955787823 14.1833325651 # SOLV-3191-TIP3-OH2-OT + 10003 3191 18 0.417 1.3131881865 17.4017613914 15.0501998799 # SOLV-3191-TIP3-H1-HT + 10004 3191 18 0.417 1.0964256372 18.2536907506 13.8268140217 # SOLV-3191-TIP3-H2-HT + 10005 3192 60 -0.834 -4.9104655254 17.2121584543 21.4300723432 # SOLV-3192-TIP3-OH2-OT + 10006 3192 18 0.417 -4.3167392227 17.3589519185 22.1950611933 # SOLV-3192-TIP3-H1-HT + 10007 3192 18 0.417 -4.2975978781 17.0016396408 20.7143363673 # SOLV-3192-TIP3-H2-HT + 10008 3193 60 -0.834 -4.2688862524 17.8947032880 16.6137409042 # SOLV-3193-TIP3-OH2-OT + 10009 3193 18 0.417 -3.5883282830 18.3781907877 16.0948557795 # SOLV-3193-TIP3-H1-HT + 10010 3193 18 0.417 -4.8325333564 18.6431756017 16.8859254396 # SOLV-3193-TIP3-H2-HT + 10011 3194 60 -0.834 3.4142770379 17.4960712001 21.4766059058 # SOLV-3194-TIP3-OH2-OT + 10012 3194 18 0.417 2.5331120438 17.5373209151 21.8957663902 # SOLV-3194-TIP3-H1-HT + 10013 3194 18 0.417 3.9313069800 17.0121205360 22.1551114988 # SOLV-3194-TIP3-H2-HT + 10014 3195 60 -0.834 -1.9184006564 19.2452986171 20.3773668793 # SOLV-3195-TIP3-OH2-OT + 10015 3195 18 0.417 -2.6997043135 19.4981071011 19.8342067131 # SOLV-3195-TIP3-H1-HT + 10016 3195 18 0.417 -1.7041526469 18.3424052149 20.0659954927 # SOLV-3195-TIP3-H2-HT + 10017 3196 60 -0.834 1.3079321049 19.2139182073 18.1814581102 # SOLV-3196-TIP3-OH2-OT + 10018 3196 18 0.417 2.2823718407 19.2202844129 18.2606454185 # SOLV-3196-TIP3-H1-HT + 10019 3196 18 0.417 1.1480906213 19.6836127030 17.3306990737 # SOLV-3196-TIP3-H2-HT + 10020 3197 60 -0.834 0.7400084185 20.2788845293 15.7383116800 # SOLV-3197-TIP3-OH2-OT + 10021 3197 18 0.417 0.2626934874 19.9941632628 14.9374705577 # SOLV-3197-TIP3-H1-HT + 10022 3197 18 0.417 1.5274061227 20.7084285694 15.3431145748 # SOLV-3197-TIP3-H2-HT + 10023 3198 60 -0.834 4.4808392623 20.0302920981 23.2105674906 # SOLV-3198-TIP3-OH2-OT + 10024 3198 18 0.417 5.3516496311 19.9554281475 22.7666955380 # SOLV-3198-TIP3-H1-HT + 10025 3198 18 0.417 4.4164444967 19.1720371563 23.6482467800 # SOLV-3198-TIP3-H2-HT + 10026 3199 60 -0.834 -0.8342685105 16.6405852168 20.1720848115 # SOLV-3199-TIP3-OH2-OT + 10027 3199 18 0.417 -1.3984326774 15.8549264736 20.3625871980 # SOLV-3199-TIP3-H1-HT + 10028 3199 18 0.417 -0.2017738734 16.2548862488 19.5534503997 # SOLV-3199-TIP3-H2-HT + 10029 3200 60 -0.834 7.3865095279 17.4778078668 16.0620152246 # SOLV-3200-TIP3-OH2-OT + 10030 3200 18 0.417 6.4367190179 17.4545178840 15.7914800841 # SOLV-3200-TIP3-H1-HT + 10031 3200 18 0.417 7.4898480143 18.3702592791 16.4453722416 # SOLV-3200-TIP3-H2-HT + 10032 3201 60 -0.834 8.1092884449 19.7162621027 17.6062905803 # SOLV-3201-TIP3-OH2-OT + 10033 3201 18 0.417 9.0334501496 19.5760522969 17.8881427104 # SOLV-3201-TIP3-H1-HT + 10034 3201 18 0.417 8.1465389308 20.5960207569 17.1895055496 # SOLV-3201-TIP3-H2-HT + 10035 3202 60 -0.834 12.8012994817 19.9404876256 17.2629538611 # SOLV-3202-TIP3-OH2-OT + 10036 3202 18 0.417 12.3427163073 19.7512678723 16.4075264968 # SOLV-3202-TIP3-H1-HT + 10037 3202 18 0.417 13.0016708348 20.8878933719 17.0888259031 # SOLV-3202-TIP3-H2-HT + 10038 3203 60 -0.834 -3.1000569317 22.5462510841 15.4255463037 # SOLV-3203-TIP3-OH2-OT + 10039 3203 18 0.417 -2.8674012663 23.4030578721 15.8471586219 # SOLV-3203-TIP3-H1-HT + 10040 3203 18 0.417 -4.0001230856 22.4485060358 15.8052409172 # SOLV-3203-TIP3-H2-HT + 10041 3204 60 -0.834 7.1064435605 16.3577486500 18.5921017639 # SOLV-3204-TIP3-OH2-OT + 10042 3204 18 0.417 7.1848045599 16.7290836644 17.6873948564 # SOLV-3204-TIP3-H1-HT + 10043 3204 18 0.417 7.5149544765 17.0691812143 19.1324916840 # SOLV-3204-TIP3-H2-HT + 10044 3205 60 -0.834 3.9271845222 18.8037885766 19.1504411018 # SOLV-3205-TIP3-OH2-OT + 10045 3205 18 0.417 4.7161416617 19.3533366997 19.3391465287 # SOLV-3205-TIP3-H1-HT + 10046 3205 18 0.417 3.7526514132 18.4156394899 20.0394563041 # SOLV-3205-TIP3-H2-HT + 10047 3206 60 -0.834 4.7704561977 15.4151375989 19.7008220474 # SOLV-3206-TIP3-OH2-OT + 10048 3206 18 0.417 4.7120548694 16.0137293609 20.4659671738 # SOLV-3206-TIP3-H1-HT + 10049 3206 18 0.417 5.6356491552 15.6916479284 19.3186211605 # SOLV-3206-TIP3-H2-HT + 10050 3207 60 -0.834 0.7215123096 16.9117198233 16.6677472109 # SOLV-3207-TIP3-OH2-OT + 10051 3207 18 0.417 0.6383142727 17.6907238277 17.2503836084 # SOLV-3207-TIP3-H1-HT + 10052 3207 18 0.417 1.6102141843 16.5985354572 16.9449547891 # SOLV-3207-TIP3-H2-HT + 10053 3208 60 -0.834 9.4435848803 20.8359337033 23.0072435106 # SOLV-3208-TIP3-OH2-OT + 10054 3208 18 0.417 8.5294530534 20.5724626220 22.7790644996 # SOLV-3208-TIP3-H1-HT + 10055 3208 18 0.417 9.5008255321 20.5628125294 23.9323575501 # SOLV-3208-TIP3-H2-HT + 10056 3209 60 -0.834 -2.9520442082 19.7559585070 15.0641154796 # SOLV-3209-TIP3-OH2-OT + 10057 3209 18 0.417 -2.7899324640 20.6985238585 15.2548643091 # SOLV-3209-TIP3-H1-HT + 10058 3209 18 0.417 -3.4249955614 19.7848492277 14.2273125936 # SOLV-3209-TIP3-H2-HT + 10059 3210 60 -0.834 -1.8430211720 14.8306018080 23.4431462732 # SOLV-3210-TIP3-OH2-OT + 10060 3210 18 0.417 -1.8755357655 14.6030742418 22.4910934478 # SOLV-3210-TIP3-H1-HT + 10061 3210 18 0.417 -1.9949457619 13.9557922111 23.8638008794 # SOLV-3210-TIP3-H2-HT + 10062 3211 60 -0.834 1.4169435933 23.4193625596 16.3289643417 # SOLV-3211-TIP3-OH2-OT + 10063 3211 18 0.417 1.2456866243 22.9446747103 17.1501462717 # SOLV-3211-TIP3-H1-HT + 10064 3211 18 0.417 1.9554921214 22.7830675168 15.8208754111 # SOLV-3211-TIP3-H2-HT + 10065 3212 60 -0.834 2.9130073995 21.6538066784 14.8043018163 # SOLV-3212-TIP3-OH2-OT + 10066 3212 18 0.417 2.8902004865 21.8488336669 13.8405669558 # SOLV-3212-TIP3-H1-HT + 10067 3212 18 0.417 3.8821813253 21.5361946125 14.9276593195 # SOLV-3212-TIP3-H2-HT + 10068 3213 60 -0.834 13.1928883053 22.6965273264 19.9977225286 # SOLV-3213-TIP3-OH2-OT + 10069 3213 18 0.417 12.3431319049 22.3361399690 20.3283911886 # SOLV-3213-TIP3-H1-HT + 10070 3213 18 0.417 13.7377555911 22.7422371832 20.8126168588 # SOLV-3213-TIP3-H2-HT + 10071 3214 60 -0.834 13.2891486738 22.5855188319 16.6521348458 # SOLV-3214-TIP3-OH2-OT + 10072 3214 18 0.417 12.5338137555 23.0675368268 16.2540411102 # SOLV-3214-TIP3-H1-HT + 10073 3214 18 0.417 13.4450378474 23.1230058519 17.4418964313 # SOLV-3214-TIP3-H2-HT + 10074 3215 60 -0.834 11.7407774825 19.8305060521 14.7988241912 # SOLV-3215-TIP3-OH2-OT + 10075 3215 18 0.417 11.6124610058 20.3842136066 14.0203939069 # SOLV-3215-TIP3-H1-HT + 10076 3215 18 0.417 11.4500400576 18.9579183868 14.4484450766 # SOLV-3215-TIP3-H2-HT + 10077 3216 60 -0.834 10.7460702544 21.3987688147 20.6429960479 # SOLV-3216-TIP3-OH2-OT + 10078 3216 18 0.417 10.7828347379 20.4895281595 20.2957398186 # SOLV-3216-TIP3-H1-HT + 10079 3216 18 0.417 10.3696365476 21.2530529705 21.5411970096 # SOLV-3216-TIP3-H2-HT + 10080 3217 60 -0.834 10.9160006602 17.4229442910 13.8996374860 # SOLV-3217-TIP3-OH2-OT + 10081 3217 18 0.417 11.3290685922 16.8076279492 14.5334705954 # SOLV-3217-TIP3-H1-HT + 10082 3217 18 0.417 10.0350657137 17.0345968172 13.7439533928 # SOLV-3217-TIP3-H2-HT + 10083 3218 60 -0.834 10.6663949115 19.0657359717 18.8667792472 # SOLV-3218-TIP3-OH2-OT + 10084 3218 18 0.417 10.9236560544 18.1149825429 18.9303445396 # SOLV-3218-TIP3-H1-HT + 10085 3218 18 0.417 11.4314569091 19.4050377883 18.3565922847 # SOLV-3218-TIP3-H2-HT + 10086 3219 60 -0.834 11.2188742280 16.3577101281 18.9682010732 # SOLV-3219-TIP3-OH2-OT + 10087 3219 18 0.417 11.3877573230 15.9261345633 19.8337431029 # SOLV-3219-TIP3-H1-HT + 10088 3219 18 0.417 10.5421568812 15.7524771926 18.5993299545 # SOLV-3219-TIP3-H2-HT + 10089 3220 60 -0.834 -3.1794482661 17.1962521355 23.6285100636 # SOLV-3220-TIP3-OH2-OT + 10090 3220 18 0.417 -2.7187636476 16.3513671148 23.4380342470 # SOLV-3220-TIP3-H1-HT + 10091 3220 18 0.417 -2.9142764667 17.3244472774 24.5483173719 # SOLV-3220-TIP3-H2-HT + 10092 3221 60 -0.834 12.7307083980 16.0702035619 15.6337766152 # SOLV-3221-TIP3-OH2-OT + 10093 3221 18 0.417 13.1982135989 15.5271820531 14.9668058089 # SOLV-3221-TIP3-H1-HT + 10094 3221 18 0.417 13.4368950826 16.6838501720 15.9248696832 # SOLV-3221-TIP3-H2-HT + 10095 3222 60 -0.834 -4.6097477397 16.0329461833 18.5839557136 # SOLV-3222-TIP3-OH2-OT + 10096 3222 18 0.417 -5.5719101312 16.1042943876 18.6918451539 # SOLV-3222-TIP3-H1-HT + 10097 3222 18 0.417 -4.4248649980 16.7555855015 17.9503775689 # SOLV-3222-TIP3-H2-HT + 10098 3223 60 -0.834 5.1085359557 15.9685785763 22.9194985742 # SOLV-3223-TIP3-OH2-OT + 10099 3223 18 0.417 4.5766452934 15.1623669402 23.0869509776 # SOLV-3223-TIP3-H1-HT + 10100 3223 18 0.417 6.0163224344 15.6243846048 22.9233482584 # SOLV-3223-TIP3-H2-HT + 10101 3224 60 -0.834 10.6817189607 13.7704437702 23.0105860639 # SOLV-3224-TIP3-OH2-OT + 10102 3224 18 0.417 11.1866203181 14.4112296161 22.4663577502 # SOLV-3224-TIP3-H1-HT + 10103 3224 18 0.417 9.7989511628 14.1680810471 23.0501236370 # SOLV-3224-TIP3-H2-HT + 10104 3225 60 -0.834 12.2014987747 15.1502358070 21.2188095568 # SOLV-3225-TIP3-OH2-OT + 10105 3225 18 0.417 12.9194843997 14.5352793996 20.9625959860 # SOLV-3225-TIP3-H1-HT + 10106 3225 18 0.417 12.7218905585 15.9651979243 21.4056834533 # SOLV-3225-TIP3-H2-HT + 10107 3226 60 -0.834 -2.2247366374 14.3654226470 20.6938202875 # SOLV-3226-TIP3-OH2-OT + 10108 3226 18 0.417 -3.1524942008 14.2022791240 20.4146206295 # SOLV-3226-TIP3-H1-HT + 10109 3226 18 0.417 -1.8542897806 13.4612842280 20.6048179188 # SOLV-3226-TIP3-H2-HT + 10110 3227 60 -0.834 -3.3731978749 14.2890702764 16.7483221293 # SOLV-3227-TIP3-OH2-OT + 10111 3227 18 0.417 -2.8219937385 14.9148081265 16.2493471033 # SOLV-3227-TIP3-H1-HT + 10112 3227 18 0.417 -3.7553911093 14.8562161500 17.4503172555 # SOLV-3227-TIP3-H2-HT + 10113 3228 60 -0.834 2.4435905352 14.0814668281 20.5059986355 # SOLV-3228-TIP3-OH2-OT + 10114 3228 18 0.417 3.1890956781 14.6249626708 20.1915042519 # SOLV-3228-TIP3-H1-HT + 10115 3228 18 0.417 2.6354014602 14.0334451653 21.4608863786 # SOLV-3228-TIP3-H2-HT + 10116 3229 60 -0.834 8.0690625843 14.7769879600 22.3337093788 # SOLV-3229-TIP3-OH2-OT + 10117 3229 18 0.417 8.1860154239 14.6029507383 21.3911315226 # SOLV-3229-TIP3-H1-HT + 10118 3229 18 0.417 7.5818224961 13.9619613765 22.6044707619 # SOLV-3229-TIP3-H2-HT + 10119 3230 60 -0.834 9.2362785401 14.6362965857 18.0813671657 # SOLV-3230-TIP3-OH2-OT + 10120 3230 18 0.417 8.4302447996 15.1682820488 18.2328906052 # SOLV-3230-TIP3-H1-HT + 10121 3230 18 0.417 8.8709858407 13.7322015330 18.2022792148 # SOLV-3230-TIP3-H2-HT + 10122 3231 60 -0.834 -1.3977428993 15.9757096291 15.0833472320 # SOLV-3231-TIP3-OH2-OT + 10123 3231 18 0.417 -0.8887711746 15.3844087706 14.4945340481 # SOLV-3231-TIP3-H1-HT + 10124 3231 18 0.417 -0.7013691014 16.2747870618 15.7059269934 # SOLV-3231-TIP3-H2-HT + 10125 3232 60 -0.834 3.3123864599 16.6515305400 17.6066746550 # SOLV-3232-TIP3-OH2-OT + 10126 3232 18 0.417 3.6600170630 15.9799708736 18.2202800472 # SOLV-3232-TIP3-H1-HT + 10127 3232 18 0.417 3.5301523815 17.4669570030 18.1086045887 # SOLV-3232-TIP3-H2-HT + 10128 3233 60 -0.834 14.6805538882 20.4006842529 19.2720919373 # SOLV-3233-TIP3-OH2-OT + 10129 3233 18 0.417 14.2544786734 21.2244951152 19.5730208668 # SOLV-3233-TIP3-H1-HT + 10130 3233 18 0.417 14.0200076189 20.0851390883 18.6315868388 # SOLV-3233-TIP3-H2-HT + 10131 3234 60 -0.834 15.1411152941 22.6070146064 21.9441368151 # SOLV-3234-TIP3-OH2-OT + 10132 3234 18 0.417 15.2349155539 21.7638778605 22.4365012899 # SOLV-3234-TIP3-H1-HT + 10133 3234 18 0.417 16.0486335217 22.7316887709 21.6540496904 # SOLV-3234-TIP3-H2-HT + 10134 3235 60 -0.834 19.1276646831 17.9037667927 22.3443080453 # SOLV-3235-TIP3-OH2-OT + 10135 3235 18 0.417 19.2171465108 18.7470385198 21.8567761879 # SOLV-3235-TIP3-H1-HT + 10136 3235 18 0.417 18.5888898741 17.3929943662 21.7065846093 # SOLV-3235-TIP3-H2-HT + 10137 3236 60 -0.834 16.0314729608 20.1565541383 22.7832593449 # SOLV-3236-TIP3-OH2-OT + 10138 3236 18 0.417 16.6315740428 19.5613782105 23.2465590584 # SOLV-3236-TIP3-H1-HT + 10139 3236 18 0.417 16.1520163777 19.8290629369 21.8697430822 # SOLV-3236-TIP3-H2-HT + 10140 3237 60 -0.834 21.0977334499 21.4591340889 22.3067837821 # SOLV-3237-TIP3-OH2-OT + 10141 3237 18 0.417 21.8617696815 20.8673807227 22.4482304550 # SOLV-3237-TIP3-H1-HT + 10142 3237 18 0.417 20.5453067787 20.9109414939 21.7028543529 # SOLV-3237-TIP3-H2-HT + 10143 3238 60 -0.834 21.5721786504 13.8539371845 23.2801444832 # SOLV-3238-TIP3-OH2-OT + 10144 3238 18 0.417 22.2902853156 13.2364545980 23.4712168153 # SOLV-3238-TIP3-H1-HT + 10145 3238 18 0.417 21.1341080143 13.9023882095 24.1410976286 # SOLV-3238-TIP3-H2-HT + 10146 3239 60 -0.834 18.8627381885 23.1241634739 21.1640089254 # SOLV-3239-TIP3-OH2-OT + 10147 3239 18 0.417 18.9506483245 22.8163589707 20.2408830196 # SOLV-3239-TIP3-H1-HT + 10148 3239 18 0.417 19.6135493080 22.6886290027 21.6010458142 # SOLV-3239-TIP3-H2-HT + 10149 3240 60 -0.834 18.2821717676 22.7673922822 18.4255888466 # SOLV-3240-TIP3-OH2-OT + 10150 3240 18 0.417 18.0745985989 23.5133568147 17.8409180780 # SOLV-3240-TIP3-H1-HT + 10151 3240 18 0.417 17.7534256251 22.0605244245 18.0368005041 # SOLV-3240-TIP3-H2-HT + 10152 3241 60 -0.834 23.5885152857 17.1280484099 15.6052990330 # SOLV-3241-TIP3-OH2-OT + 10153 3241 18 0.417 22.8725839433 16.8771273789 16.2186967284 # SOLV-3241-TIP3-H1-HT + 10154 3241 18 0.417 23.3387966863 16.5957680653 14.8324898523 # SOLV-3241-TIP3-H2-HT + 10155 3242 60 -0.834 19.4735581548 20.0615964371 20.6496670964 # SOLV-3242-TIP3-OH2-OT + 10156 3242 18 0.417 18.5053130606 19.9794661760 20.4992674824 # SOLV-3242-TIP3-H1-HT + 10157 3242 18 0.417 19.7986472943 19.7312216798 19.7822430011 # SOLV-3242-TIP3-H2-HT + 10158 3243 60 -0.834 20.5201895862 17.6115853952 14.1721961481 # SOLV-3243-TIP3-OH2-OT + 10159 3243 18 0.417 20.0356912867 17.4422613529 15.0042821648 # SOLV-3243-TIP3-H1-HT + 10160 3243 18 0.417 19.9203403154 18.2550805953 13.7463400881 # SOLV-3243-TIP3-H2-HT + 10161 3244 60 -0.834 13.9339944860 17.2104496726 21.4217483505 # SOLV-3244-TIP3-OH2-OT + 10162 3244 18 0.417 14.5396659184 17.3632719590 22.1754099935 # SOLV-3244-TIP3-H1-HT + 10163 3244 18 0.417 14.5331787939 17.0065423057 20.6929743298 # SOLV-3244-TIP3-H2-HT + 10164 3245 60 -0.834 14.6035145471 17.9066065678 16.6180669023 # SOLV-3245-TIP3-OH2-OT + 10165 3245 18 0.417 15.2735868898 18.4034624871 16.0977876923 # SOLV-3245-TIP3-H1-HT + 10166 3245 18 0.417 14.0215233553 18.6429382303 16.8882224600 # SOLV-3245-TIP3-H2-HT + 10167 3246 60 -0.834 21.7119328869 17.5708247891 21.4447375224 # SOLV-3246-TIP3-OH2-OT + 10168 3246 18 0.417 20.8373252978 17.5121620004 21.8685260071 # SOLV-3246-TIP3-H1-HT + 10169 3246 18 0.417 22.2935937447 17.3146095808 22.1695123179 # SOLV-3246-TIP3-H2-HT + 10170 3247 60 -0.834 16.9162521594 19.2712546722 20.3207413095 # SOLV-3247-TIP3-OH2-OT + 10171 3247 18 0.417 16.1163383949 19.5534146575 19.8178559975 # SOLV-3247-TIP3-H1-HT + 10172 3247 18 0.417 17.0770797838 18.3606676192 20.0012524222 # SOLV-3247-TIP3-H2-HT + 10173 3248 60 -0.834 20.2251144908 19.1814131147 18.1997793808 # SOLV-3248-TIP3-OH2-OT + 10174 3248 18 0.417 21.1933298125 19.2345833168 18.1579821910 # SOLV-3248-TIP3-H1-HT + 10175 3248 18 0.417 19.9455602123 19.6491410503 17.3784356469 # SOLV-3248-TIP3-H2-HT + 10176 3249 60 -0.834 19.4849617031 20.1859276445 15.7798503835 # SOLV-3249-TIP3-OH2-OT + 10177 3249 18 0.417 18.9659004021 19.9374064646 14.9922651505 # SOLV-3249-TIP3-H1-HT + 10178 3249 18 0.417 20.2127801705 20.6881217213 15.3592192046 # SOLV-3249-TIP3-H2-HT + 10179 3250 60 -0.834 23.2853542921 19.9775646733 23.5071077194 # SOLV-3250-TIP3-OH2-OT + 10180 3250 18 0.417 24.1869566424 19.9753970146 23.1159386392 # SOLV-3250-TIP3-H1-HT + 10181 3250 18 0.417 23.2832239607 19.1360420257 23.9888459553 # SOLV-3250-TIP3-H2-HT + 10182 3251 60 -0.834 17.9314389660 16.6533693658 20.1377917203 # SOLV-3251-TIP3-OH2-OT + 10183 3251 18 0.417 17.3782498936 15.8662036295 20.3558693417 # SOLV-3251-TIP3-H1-HT + 10184 3251 18 0.417 18.6172220444 16.2346423419 19.6051183284 # SOLV-3251-TIP3-H2-HT + 10185 3252 60 -0.834 15.7793960412 22.4875038693 15.4625074876 # SOLV-3252-TIP3-OH2-OT + 10186 3252 18 0.417 16.0281970488 23.3358856162 15.8917457735 # SOLV-3252-TIP3-H1-HT + 10187 3252 18 0.417 14.8612355460 22.4248713391 15.8064225963 # SOLV-3252-TIP3-H2-HT + 10188 3253 60 -0.834 22.9008597598 18.4672913941 19.2271543526 # SOLV-3253-TIP3-OH2-OT + 10189 3253 18 0.417 23.7734992626 18.4763321043 19.6714539013 # SOLV-3253-TIP3-H1-HT + 10190 3253 18 0.417 22.3520924481 18.2411154430 20.0164022302 # SOLV-3253-TIP3-H2-HT + 10191 3254 60 -0.834 19.3959940598 16.9506988507 16.6071936597 # SOLV-3254-TIP3-OH2-OT + 10192 3254 18 0.417 19.2647499405 17.7187030805 17.1913091063 # SOLV-3254-TIP3-H1-HT + 10193 3254 18 0.417 20.2824323790 16.6597497699 16.9028270531 # SOLV-3254-TIP3-H2-HT + 10194 3255 60 -0.834 15.9509603284 19.7343504531 15.0544123201 # SOLV-3255-TIP3-OH2-OT + 10195 3255 18 0.417 16.0747682526 20.6848471681 15.2447510864 # SOLV-3255-TIP3-H1-HT + 10196 3255 18 0.417 15.4243279649 19.7496052014 14.2482242256 # SOLV-3255-TIP3-H2-HT + 10197 3256 60 -0.834 17.0319612341 14.8157718683 23.4335219601 # SOLV-3256-TIP3-OH2-OT + 10198 3256 18 0.417 16.9932341540 14.5728850056 22.4860400455 # SOLV-3256-TIP3-H1-HT + 10199 3256 18 0.417 16.9064275266 13.9455452388 23.8732641653 # SOLV-3256-TIP3-H2-HT + 10200 3257 60 -0.834 20.2566058009 23.4423212060 16.4490612862 # SOLV-3257-TIP3-OH2-OT + 10201 3257 18 0.417 20.0152775839 22.9244598691 17.2255922023 # SOLV-3257-TIP3-H1-HT + 10202 3257 18 0.417 20.7568829775 22.8148302564 15.9006249488 # SOLV-3257-TIP3-H2-HT + 10203 3258 60 -0.834 21.5639560081 21.6310480201 14.7109989384 # SOLV-3258-TIP3-OH2-OT + 10204 3258 18 0.417 21.5213409083 21.8132162154 13.7410615613 # SOLV-3258-TIP3-H1-HT + 10205 3258 18 0.417 22.5035813772 21.4546739185 14.8031130398 # SOLV-3258-TIP3-H2-HT + 10206 3259 60 -0.834 15.7092162572 17.1968339636 23.5867596758 # SOLV-3259-TIP3-OH2-OT + 10207 3259 18 0.417 16.1660947809 16.3531918836 23.3841100630 # SOLV-3259-TIP3-H1-HT + 10208 3259 18 0.417 15.9405927402 17.2823585670 24.5210027832 # SOLV-3259-TIP3-H2-HT + 10209 3260 60 -0.834 14.2473521659 16.0278983898 18.5688726443 # SOLV-3260-TIP3-OH2-OT + 10210 3260 18 0.417 13.2830397709 16.0940547612 18.6700883164 # SOLV-3260-TIP3-H1-HT + 10211 3260 18 0.417 14.4299157921 16.7536129196 17.9378917157 # SOLV-3260-TIP3-H2-HT + 10212 3261 60 -0.834 16.6304026513 14.3620818433 20.7006994396 # SOLV-3261-TIP3-OH2-OT + 10213 3261 18 0.417 15.7018047330 14.1904004623 20.4262996120 # SOLV-3261-TIP3-H1-HT + 10214 3261 18 0.417 17.0123154920 13.4648637673 20.5952071116 # SOLV-3261-TIP3-H2-HT + 10215 3262 60 -0.834 15.5912185282 14.2874704941 16.7746521244 # SOLV-3262-TIP3-OH2-OT + 10216 3262 18 0.417 16.0465626412 14.9452812476 16.2187650642 # SOLV-3262-TIP3-H1-HT + 10217 3262 18 0.417 15.1572670908 14.8497768903 17.4502517636 # SOLV-3262-TIP3-H2-HT + 10218 3263 60 -0.834 21.2352855721 14.1932359979 20.4391396016 # SOLV-3263-TIP3-OH2-OT + 10219 3263 18 0.417 22.1780185478 14.1267966373 20.2424992067 # SOLV-3263-TIP3-H1-HT + 10220 3263 18 0.417 21.2346939600 14.2108126744 21.4209220719 # SOLV-3263-TIP3-H2-HT + 10221 3264 60 -0.834 17.3266274477 15.9237969419 15.0547532511 # SOLV-3264-TIP3-OH2-OT + 10222 3264 18 0.417 17.8754164892 15.3719671027 14.4643750984 # SOLV-3264-TIP3-H1-HT + 10223 3264 18 0.417 18.0023444927 16.2967828140 15.6603773141 # SOLV-3264-TIP3-H2-HT + 10224 3265 60 -0.834 21.9056113677 16.4090127834 17.7154485246 # SOLV-3265-TIP3-OH2-OT + 10225 3265 18 0.417 21.6877830819 15.7571288888 18.3999555163 # SOLV-3265-TIP3-H1-HT + 10226 3265 18 0.417 22.1530408694 17.1980240635 18.2437802606 # SOLV-3265-TIP3-H2-HT + 10227 1 64 1.000 12.9433483169 17.2509495111 -12.4375145575 # IONS-1-POT-POT-POT + 10228 2 64 1.000 -15.5090210130 0.3870418332 9.9388018844 # IONS-2-POT-POT-POT + 10229 3 64 1.000 22.4443381481 12.1206780175 2.6580349644 # IONS-3-POT-POT-POT + 10230 4 64 1.000 10.4103082670 -15.9802441059 16.5064042332 # IONS-4-POT-POT-POT + 10231 5 64 1.000 -10.2806873062 -7.2088291156 -8.7805563025 # IONS-5-POT-POT-POT + 10232 6 64 1.000 15.1378070157 0.4173612722 -4.1424151299 # IONS-6-POT-POT-POT + 10233 7 64 1.000 -21.4086716955 3.5473382257 20.9634359167 # IONS-7-POT-POT-POT + 10234 8 64 1.000 20.1601169357 4.6736310457 13.6549224336 # IONS-8-POT-POT-POT + 10235 9 64 1.000 -0.7976030504 -19.2346108935 12.7560209098 # IONS-9-POT-POT-POT + 10236 10 64 1.000 -16.0053494038 15.1513477811 18.2337664705 # IONS-10-POT-POT-POT + 10237 11 63 -1.000 -22.0358652954 10.6017768938 22.4781032985 # IONS-11-CLA-CLA-CLA + 10238 12 63 -1.000 21.3418201835 13.7098739358 5.0526673389 # IONS-12-CLA-CLA-CLA + 10239 13 63 -1.000 -5.2586928944 17.5814527624 -3.1844951286 # IONS-13-CLA-CLA-CLA + 10240 14 63 -1.000 15.8010447437 14.0257752929 -4.4097309860 # IONS-14-CLA-CLA-CLA + 10241 15 63 -1.000 18.3214432554 -13.5184904388 -3.9107581168 # IONS-15-CLA-CLA-CLA + 10242 16 63 -1.000 8.0525306206 17.8725615204 -12.5487455054 # IONS-16-CLA-CLA-CLA + 10243 17 63 -1.000 18.9914056251 -17.7123390531 7.4910023367 # IONS-17-CLA-CLA-CLA + 10244 18 63 -1.000 7.0075509799 -14.9377768066 13.8964838829 # IONS-18-CLA-CLA-CLA + 10245 19 63 -1.000 -12.6923770797 -5.5942224248 -9.1751694343 # IONS-19-CLA-CLA-CLA + +Bond Coeffs + + 1 305.000 1.3750 # CA CA + 2 302.000 1.3600 # CN1 CN5G + 3 380.000 1.3670 # CN1 NN2 + 4 340.000 1.3960 # CN1 NN2G + 5 350.000 1.3350 # CN1 NN3 + 6 660.000 1.2340 # CN1 ON1 + 7 620.000 1.2450 # CN1 ON1C + 8 320.000 1.4060 # CN2 CN3 + 9 360.000 1.3580 # CN2 CN5 + 10 360.000 1.3660 # CN2 NN1 + 11 400.000 1.3920 # CN2 NN2G + 12 450.000 1.3430 # CN2 NN3 + 13 400.000 1.3420 # CN2 NN3A + 14 320.000 1.3260 # CN2 NN3G + 15 500.000 1.3260 # CN3 CN3 + 16 350.000 1.0900 # CN3 HN3 + 17 302.000 1.3430 # CN3 NN2 + 18 380.000 1.0900 # CN4 HN3 + 19 320.000 1.3740 # CN4 NN2 + 20 300.000 1.3780 # CN4 NN2B + 21 420.000 1.3220 # CN4 NN3A + 22 400.000 1.3050 # CN4 NN4 + 23 310.000 1.3610 # CN5 CN5 + 24 320.000 1.3500 # CN5 CN5G + 25 300.000 1.3750 # CN5 NN2 + 26 302.000 1.3750 # CN5 NN2B + 27 350.000 1.3120 # CN5 NN3A + 28 350.000 1.3150 # CN5 NN3G + 29 310.000 1.3550 # CN5 NN4 + 30 310.000 1.3650 # CN5G NN4 + 31 222.500 1.5290 # CN7 CN7 + 32 222.500 1.5160 # CN7 CN8 + 33 222.500 1.5120 # CN7 CN8B + 34 309.000 1.1110 # CN7 HN7 + 35 310.000 1.4330 # CN7 ON2 + 36 428.000 1.4200 # CN7 ON5 + 37 240.000 1.4460 # CN7 ON6 + 38 200.000 1.5180 # CN7B CN8 + 39 309.000 1.1110 # CN7B HN7 + 40 220.000 1.4560 # CN7B NN2 + 41 220.000 1.4580 # CN7B NN2B + 42 260.000 1.4200 # CN7B ON6 + 43 309.000 1.1110 # CN8 HN8 + 44 309.000 1.1110 # CN8B HN8 + 45 320.000 1.4400 # CN8B ON2 + 46 428.000 1.4200 # CN8B ON5 + 47 410.000 1.3600 # CPH1 CPH1 + 48 250.000 1.4900 # CT1 C + 49 200.000 1.5220 # CT1 CC + 50 222.500 1.5000 # CT1 CT1 + 51 250.000 1.4900 # CT2 C + 52 230.000 1.4900 # CT2 CA + 53 200.000 1.5220 # CT2 CC + 54 229.630 1.5000 # CT2 CPH1 + 55 222.500 1.5380 # CT2 CT1 + 56 222.500 1.5300 # CT2 CT2 + 57 222.500 1.5300 # CT2 CT2A + 58 222.500 1.5380 # CT2A CT1 + 59 309.000 1.1110 # CT2A HA2 + 60 222.500 1.5380 # CT3 CT1 + 61 222.500 1.5280 # CT3 CT2 + 62 309.000 1.1110 # HA1 CT1 + 63 309.000 1.1110 # HA2 CT2 + 64 322.000 1.1110 # HA3 CT3 + 65 330.000 1.0800 # HB1 CT1 + 66 330.000 1.0800 # HB2 CT2 + 67 488.000 1.0000 # HN1 NN1 + 68 471.000 1.0100 # HN2 NN2G + 69 340.000 1.0800 # HP CA + 70 340.000 1.0900 # HR1 CPH2 + 71 365.000 1.0830 # HR3 CPH1 + 72 450.000 0.9572 # HT OT + 73 450.000 1.3650 # NC2 C + 74 390.000 1.4900 # NC2 CT2 + 75 455.000 1.0000 # NC2 HC + 76 370.000 1.3450 # NH1 C + 77 320.000 1.4300 # NH1 CT1 + 78 320.000 1.4300 # NH1 CT2 + 79 440.000 0.9970 # NH1 H + 80 430.000 1.3600 # NH2 CC + 81 480.000 1.0000 # NH2 H + 82 200.000 1.4800 # NH3 CT1 + 83 200.000 1.4800 # NH3 CT2 + 84 403.000 1.0400 # NH3 HC + 85 400.000 1.3800 # NR1 CPH1 + 86 400.000 1.3600 # NR1 CPH2 + 87 466.000 1.0000 # NR1 H + 88 400.000 1.3800 # NR2 CPH1 + 89 400.000 1.3200 # NR2 CPH2 + 90 620.000 1.2300 # O C + 91 650.000 1.2300 # O CC + 92 525.000 1.2600 # OC CC + 93 270.000 1.6000 # ON2 P2 + 94 580.000 1.4800 # ON3 P2 + 95 545.000 0.9600 # ON5 HN5 + 96 198.000 1.8180 # S CT2 + 97 275.000 1.3250 # S HS + +Bonds + + 1 84 1 2 # PROA-1-VAL-N-NH3 PROA-1-VAL-HT1-HC + 2 84 1 3 # PROA-1-VAL-N-NH3 PROA-1-VAL-HT2-HC + 3 84 1 4 # PROA-1-VAL-N-NH3 PROA-1-VAL-HT3-HC + 4 82 1 5 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 + 5 65 5 6 # PROA-1-VAL-CA-CT1 PROA-1-VAL-HA-HB1 + 6 50 5 7 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 + 7 48 5 17 # PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C + 8 62 7 8 # PROA-1-VAL-CB-CT1 PROA-1-VAL-HB-HA1 + 9 60 7 9 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 + 10 60 7 13 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 + 11 64 9 10 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG11-HA3 + 12 64 9 11 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG12-HA3 + 13 64 9 12 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 + 14 64 13 14 # PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG21-HA3 + 15 64 13 15 # PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG22-HA3 + 16 64 13 16 # PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 + 17 90 17 18 # PROA-1-VAL-C-C PROA-1-VAL-O-O + 18 76 17 19 # PROA-1-VAL-C-C PROA-2-LYS-N-NH1 + 19 79 19 20 # PROA-2-LYS-N-NH1 PROA-2-LYS-HN-H + 20 77 19 21 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 + 21 65 21 22 # PROA-2-LYS-CA-CT1 PROA-2-LYS-HA-HB1 + 22 55 21 23 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 + 23 48 21 39 # PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C + 24 63 23 24 # PROA-2-LYS-CB-CT2 PROA-2-LYS-HB1-HA2 + 25 63 23 25 # PROA-2-LYS-CB-CT2 PROA-2-LYS-HB2-HA2 + 26 56 23 26 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 + 27 63 26 27 # PROA-2-LYS-CG-CT2 PROA-2-LYS-HG1-HA2 + 28 63 26 28 # PROA-2-LYS-CG-CT2 PROA-2-LYS-HG2-HA2 + 29 56 26 29 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 + 30 63 29 30 # PROA-2-LYS-CD-CT2 PROA-2-LYS-HD1-HA2 + 31 63 29 31 # PROA-2-LYS-CD-CT2 PROA-2-LYS-HD2-HA2 + 32 56 29 32 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 + 33 63 32 33 # PROA-2-LYS-CE-CT2 PROA-2-LYS-HE1-HA2 + 34 63 32 34 # PROA-2-LYS-CE-CT2 PROA-2-LYS-HE2-HA2 + 35 83 32 35 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 + 36 84 35 36 # PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ1-HC + 37 84 35 37 # PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ2-HC + 38 84 35 38 # PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC + 39 90 39 40 # PROA-2-LYS-C-C PROA-2-LYS-O-O + 40 76 39 41 # PROA-2-LYS-C-C PROA-3-CYS-N-NH1 + 41 79 41 42 # PROA-3-CYS-N-NH1 PROA-3-CYS-HN-H + 42 77 41 43 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 + 43 65 43 44 # PROA-3-CYS-CA-CT1 PROA-3-CYS-HA-HB1 + 44 55 43 45 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 + 45 48 43 50 # PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C + 46 63 45 46 # PROA-3-CYS-CB-CT2 PROA-3-CYS-HB1-HA2 + 47 63 45 47 # PROA-3-CYS-CB-CT2 PROA-3-CYS-HB2-HA2 + 48 96 45 48 # PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S + 49 97 48 49 # PROA-3-CYS-SG-S PROA-3-CYS-HG1-HS + 50 90 50 51 # PROA-3-CYS-C-C PROA-3-CYS-O-O + 51 76 50 52 # PROA-3-CYS-C-C PROA-4-PHE-N-NH1 + 52 79 52 53 # PROA-4-PHE-N-NH1 PROA-4-PHE-HN-H + 53 77 52 54 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 + 54 65 54 55 # PROA-4-PHE-CA-CT1 PROA-4-PHE-HA-HB1 + 55 55 54 56 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 + 56 48 54 70 # PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C + 57 63 56 57 # PROA-4-PHE-CB-CT2 PROA-4-PHE-HB1-HA2 + 58 63 56 58 # PROA-4-PHE-CB-CT2 PROA-4-PHE-HB2-HA2 + 59 52 56 59 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA + 60 1 59 60 # PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA + 61 1 59 66 # PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA + 62 69 60 61 # PROA-4-PHE-CD1-CA PROA-4-PHE-HD1-HP + 63 1 60 62 # PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA + 64 69 62 63 # PROA-4-PHE-CE1-CA PROA-4-PHE-HE1-HP + 65 1 62 64 # PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA + 66 69 64 65 # PROA-4-PHE-CZ-CA PROA-4-PHE-HZ-HP + 67 1 64 68 # PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA + 68 69 66 67 # PROA-4-PHE-CD2-CA PROA-4-PHE-HD2-HP + 69 1 66 68 # PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA + 70 69 68 69 # PROA-4-PHE-CE2-CA PROA-4-PHE-HE2-HP + 71 90 70 71 # PROA-4-PHE-C-C PROA-4-PHE-O-O + 72 76 70 72 # PROA-4-PHE-C-C PROA-5-ASN-N-NH1 + 73 79 72 73 # PROA-5-ASN-N-NH1 PROA-5-ASN-HN-H + 74 77 72 74 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 + 75 65 74 75 # PROA-5-ASN-CA-CT1 PROA-5-ASN-HA-HB1 + 76 55 74 76 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 + 77 48 74 84 # PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C + 78 63 76 77 # PROA-5-ASN-CB-CT2 PROA-5-ASN-HB1-HA2 + 79 63 76 78 # PROA-5-ASN-CB-CT2 PROA-5-ASN-HB2-HA2 + 80 53 76 79 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC + 81 91 79 80 # PROA-5-ASN-CG-CC PROA-5-ASN-OD1-O + 82 80 79 81 # PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 + 83 81 81 82 # PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD21-H + 84 81 81 83 # PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD22-H + 85 90 84 85 # PROA-5-ASN-C-C PROA-5-ASN-O-O + 86 76 84 86 # PROA-5-ASN-C-C PROA-6-CYS-N-NH1 + 87 79 86 87 # PROA-6-CYS-N-NH1 PROA-6-CYS-HN-H + 88 77 86 88 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 + 89 65 88 89 # PROA-6-CYS-CA-CT1 PROA-6-CYS-HA-HB1 + 90 55 88 90 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 + 91 48 88 95 # PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C + 92 63 90 91 # PROA-6-CYS-CB-CT2 PROA-6-CYS-HB1-HA2 + 93 63 90 92 # PROA-6-CYS-CB-CT2 PROA-6-CYS-HB2-HA2 + 94 96 90 93 # PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S + 95 97 93 94 # PROA-6-CYS-SG-S PROA-6-CYS-HG1-HS + 96 90 95 96 # PROA-6-CYS-C-C PROA-6-CYS-O-O + 97 76 95 97 # PROA-6-CYS-C-C PROA-7-GLY-N-NH1 + 98 79 97 98 # PROA-7-GLY-N-NH1 PROA-7-GLY-HN-H + 99 78 97 99 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 + 100 66 99 100 # PROA-7-GLY-CA-CT2 PROA-7-GLY-HA1-HB2 + 101 66 99 101 # PROA-7-GLY-CA-CT2 PROA-7-GLY-HA2-HB2 + 102 51 99 102 # PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C + 103 90 102 103 # PROA-7-GLY-C-C PROA-7-GLY-O-O + 104 76 102 104 # PROA-7-GLY-C-C PROA-8-LYS-N-NH1 + 105 79 104 105 # PROA-8-LYS-N-NH1 PROA-8-LYS-HN-H + 106 77 104 106 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 + 107 65 106 107 # PROA-8-LYS-CA-CT1 PROA-8-LYS-HA-HB1 + 108 55 106 108 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 + 109 48 106 124 # PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C + 110 63 108 109 # PROA-8-LYS-CB-CT2 PROA-8-LYS-HB1-HA2 + 111 63 108 110 # PROA-8-LYS-CB-CT2 PROA-8-LYS-HB2-HA2 + 112 56 108 111 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 + 113 63 111 112 # PROA-8-LYS-CG-CT2 PROA-8-LYS-HG1-HA2 + 114 63 111 113 # PROA-8-LYS-CG-CT2 PROA-8-LYS-HG2-HA2 + 115 56 111 114 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 + 116 63 114 115 # PROA-8-LYS-CD-CT2 PROA-8-LYS-HD1-HA2 + 117 63 114 116 # PROA-8-LYS-CD-CT2 PROA-8-LYS-HD2-HA2 + 118 56 114 117 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 + 119 63 117 118 # PROA-8-LYS-CE-CT2 PROA-8-LYS-HE1-HA2 + 120 63 117 119 # PROA-8-LYS-CE-CT2 PROA-8-LYS-HE2-HA2 + 121 83 117 120 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 + 122 84 120 121 # PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ1-HC + 123 84 120 122 # PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ2-HC + 124 84 120 123 # PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC + 125 90 124 125 # PROA-8-LYS-C-C PROA-8-LYS-O-O + 126 76 124 126 # PROA-8-LYS-C-C PROA-9-GLU-N-NH1 + 127 79 126 127 # PROA-9-GLU-N-NH1 PROA-9-GLU-HN-H + 128 77 126 128 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 + 129 65 128 129 # PROA-9-GLU-CA-CT1 PROA-9-GLU-HA-HB1 + 130 58 128 130 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A + 131 48 128 139 # PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C + 132 59 130 131 # PROA-9-GLU-CB-CT2A PROA-9-GLU-HB1-HA2 + 133 59 130 132 # PROA-9-GLU-CB-CT2A PROA-9-GLU-HB2-HA2 + 134 57 130 133 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 + 135 63 133 134 # PROA-9-GLU-CG-CT2 PROA-9-GLU-HG1-HA2 + 136 63 133 135 # PROA-9-GLU-CG-CT2 PROA-9-GLU-HG2-HA2 + 137 53 133 136 # PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC + 138 92 136 137 # PROA-9-GLU-CD-CC PROA-9-GLU-OE1-OC + 139 92 136 138 # PROA-9-GLU-CD-CC PROA-9-GLU-OE2-OC + 140 90 139 140 # PROA-9-GLU-C-C PROA-9-GLU-O-O + 141 76 139 141 # PROA-9-GLU-C-C PROA-10-GLY-N-NH1 + 142 79 141 142 # PROA-10-GLY-N-NH1 PROA-10-GLY-HN-H + 143 78 141 143 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 + 144 66 143 144 # PROA-10-GLY-CA-CT2 PROA-10-GLY-HA1-HB2 + 145 66 143 145 # PROA-10-GLY-CA-CT2 PROA-10-GLY-HA2-HB2 + 146 51 143 146 # PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C + 147 90 146 147 # PROA-10-GLY-C-C PROA-10-GLY-O-O + 148 76 146 148 # PROA-10-GLY-C-C PROA-11-HSD-N-NH1 + 149 79 148 149 # PROA-11-HSD-N-NH1 PROA-11-HSD-HN-H + 150 77 148 150 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 + 151 65 150 151 # PROA-11-HSD-CA-CT1 PROA-11-HSD-HA-HB1 + 152 55 150 152 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 + 153 48 150 163 # PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C + 154 63 152 153 # PROA-11-HSD-CB-CT2 PROA-11-HSD-HB1-HA2 + 155 63 152 154 # PROA-11-HSD-CB-CT2 PROA-11-HSD-HB2-HA2 + 156 54 152 157 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 + 157 87 155 156 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-HD1-H + 158 85 155 157 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CG-CPH1 + 159 86 155 158 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 + 160 47 157 161 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 + 161 70 158 159 # PROA-11-HSD-CE1-CPH2 PROA-11-HSD-HE1-HR1 + 162 89 158 160 # PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 + 163 88 160 161 # PROA-11-HSD-NE2-NR2 PROA-11-HSD-CD2-CPH1 + 164 71 161 162 # PROA-11-HSD-CD2-CPH1 PROA-11-HSD-HD2-HR3 + 165 90 163 164 # PROA-11-HSD-C-C PROA-11-HSD-O-O + 166 76 163 165 # PROA-11-HSD-C-C PROA-12-ILE-N-NH1 + 167 79 165 166 # PROA-12-ILE-N-NH1 PROA-12-ILE-HN-H + 168 77 165 167 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 + 169 65 167 168 # PROA-12-ILE-CA-CT1 PROA-12-ILE-HA-HB1 + 170 50 167 169 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 + 171 48 167 182 # PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C + 172 62 169 170 # PROA-12-ILE-CB-CT1 PROA-12-ILE-HB-HA1 + 173 60 169 171 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 + 174 55 169 175 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 + 175 64 171 172 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG21-HA3 + 176 64 171 173 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG22-HA3 + 177 64 171 174 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 + 178 63 175 176 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG11-HA2 + 179 63 175 177 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG12-HA2 + 180 61 175 178 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 + 181 64 178 179 # PROA-12-ILE-CD-CT3 PROA-12-ILE-HD1-HA3 + 182 64 178 180 # PROA-12-ILE-CD-CT3 PROA-12-ILE-HD2-HA3 + 183 64 178 181 # PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 + 184 90 182 183 # PROA-12-ILE-C-C PROA-12-ILE-O-O + 185 76 182 184 # PROA-12-ILE-C-C PROA-13-ALA-N-NH1 + 186 79 184 185 # PROA-13-ALA-N-NH1 PROA-13-ALA-HN-H + 187 77 184 186 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 + 188 65 186 187 # PROA-13-ALA-CA-CT1 PROA-13-ALA-HA-HB1 + 189 60 186 188 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 + 190 48 186 192 # PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C + 191 64 188 189 # PROA-13-ALA-CB-CT3 PROA-13-ALA-HB1-HA3 + 192 64 188 190 # PROA-13-ALA-CB-CT3 PROA-13-ALA-HB2-HA3 + 193 64 188 191 # PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 + 194 90 192 193 # PROA-13-ALA-C-C PROA-13-ALA-O-O + 195 76 192 194 # PROA-13-ALA-C-C PROA-14-ARG-N-NH1 + 196 79 194 195 # PROA-14-ARG-N-NH1 PROA-14-ARG-HN-H + 197 77 194 196 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 + 198 65 196 197 # PROA-14-ARG-CA-CT1 PROA-14-ARG-HA-HB1 + 199 55 196 198 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 + 200 48 196 216 # PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C + 201 63 198 199 # PROA-14-ARG-CB-CT2 PROA-14-ARG-HB1-HA2 + 202 63 198 200 # PROA-14-ARG-CB-CT2 PROA-14-ARG-HB2-HA2 + 203 56 198 201 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 + 204 63 201 202 # PROA-14-ARG-CG-CT2 PROA-14-ARG-HG1-HA2 + 205 63 201 203 # PROA-14-ARG-CG-CT2 PROA-14-ARG-HG2-HA2 + 206 56 201 204 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 + 207 63 204 205 # PROA-14-ARG-CD-CT2 PROA-14-ARG-HD1-HA2 + 208 63 204 206 # PROA-14-ARG-CD-CT2 PROA-14-ARG-HD2-HA2 + 209 74 204 207 # PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 + 210 75 207 208 # PROA-14-ARG-NE-NC2 PROA-14-ARG-HE-HC + 211 73 207 209 # PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C + 212 73 209 210 # PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 + 213 73 209 213 # PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 + 214 75 210 211 # PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH11-HC + 215 75 210 212 # PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH12-HC + 216 75 213 214 # PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH21-HC + 217 75 213 215 # PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH22-HC + 218 90 216 217 # PROA-14-ARG-C-C PROA-14-ARG-O-O + 219 76 216 218 # PROA-14-ARG-C-C PROA-15-ASN-N-NH1 + 220 79 218 219 # PROA-15-ASN-N-NH1 PROA-15-ASN-HN-H + 221 77 218 220 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 + 222 65 220 221 # PROA-15-ASN-CA-CT1 PROA-15-ASN-HA-HB1 + 223 55 220 222 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 + 224 48 220 230 # PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C + 225 63 222 223 # PROA-15-ASN-CB-CT2 PROA-15-ASN-HB1-HA2 + 226 63 222 224 # PROA-15-ASN-CB-CT2 PROA-15-ASN-HB2-HA2 + 227 53 222 225 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC + 228 91 225 226 # PROA-15-ASN-CG-CC PROA-15-ASN-OD1-O + 229 80 225 227 # PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 + 230 81 227 228 # PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD21-H + 231 81 227 229 # PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD22-H + 232 90 230 231 # PROA-15-ASN-C-C PROA-15-ASN-O-O + 233 76 230 232 # PROA-15-ASN-C-C PROA-16-CYS-N-NH1 + 234 79 232 233 # PROA-16-CYS-N-NH1 PROA-16-CYS-HN-H + 235 77 232 234 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 + 236 65 234 235 # PROA-16-CYS-CA-CT1 PROA-16-CYS-HA-HB1 + 237 55 234 236 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 + 238 48 234 241 # PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C + 239 63 236 237 # PROA-16-CYS-CB-CT2 PROA-16-CYS-HB1-HA2 + 240 63 236 238 # PROA-16-CYS-CB-CT2 PROA-16-CYS-HB2-HA2 + 241 96 236 239 # PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S + 242 97 239 240 # PROA-16-CYS-SG-S PROA-16-CYS-HG1-HS + 243 90 241 242 # PROA-16-CYS-C-C PROA-16-CYS-O-O + 244 76 241 243 # PROA-16-CYS-C-C PROA-17-ARG-N-NH1 + 245 79 243 244 # PROA-17-ARG-N-NH1 PROA-17-ARG-HN-H + 246 77 243 245 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 + 247 65 245 246 # PROA-17-ARG-CA-CT1 PROA-17-ARG-HA-HB1 + 248 55 245 247 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 + 249 48 245 265 # PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C + 250 63 247 248 # PROA-17-ARG-CB-CT2 PROA-17-ARG-HB1-HA2 + 251 63 247 249 # PROA-17-ARG-CB-CT2 PROA-17-ARG-HB2-HA2 + 252 56 247 250 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 + 253 63 250 251 # PROA-17-ARG-CG-CT2 PROA-17-ARG-HG1-HA2 + 254 63 250 252 # PROA-17-ARG-CG-CT2 PROA-17-ARG-HG2-HA2 + 255 56 250 253 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 + 256 63 253 254 # PROA-17-ARG-CD-CT2 PROA-17-ARG-HD1-HA2 + 257 63 253 255 # PROA-17-ARG-CD-CT2 PROA-17-ARG-HD2-HA2 + 258 74 253 256 # PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 + 259 75 256 257 # PROA-17-ARG-NE-NC2 PROA-17-ARG-HE-HC + 260 73 256 258 # PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C + 261 73 258 259 # PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 + 262 73 258 262 # PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 + 263 75 259 260 # PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH11-HC + 264 75 259 261 # PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH12-HC + 265 75 262 263 # PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH21-HC + 266 75 262 264 # PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH22-HC + 267 90 265 266 # PROA-17-ARG-C-C PROA-17-ARG-O-O + 268 76 265 267 # PROA-17-ARG-C-C PROA-18-ALA-N-NH1 + 269 79 267 268 # PROA-18-ALA-N-NH1 PROA-18-ALA-HN-H + 270 77 267 269 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 + 271 65 269 270 # PROA-18-ALA-CA-CT1 PROA-18-ALA-HA-HB1 + 272 60 269 271 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 + 273 49 269 275 # PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC + 274 64 271 272 # PROA-18-ALA-CB-CT3 PROA-18-ALA-HB1-HA3 + 275 64 271 273 # PROA-18-ALA-CB-CT3 PROA-18-ALA-HB2-HA3 + 276 64 271 274 # PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 + 277 92 275 276 # PROA-18-ALA-C-CC PROA-18-ALA-OT1-OC + 278 92 275 277 # PROA-18-ALA-C-CC PROA-18-ALA-OT2-OC + 279 95 278 279 # DNAA-1-ADE-H5T-HN5 DNAA-1-ADE-O5'-ON5 + 280 46 279 280 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B + 281 44 280 281 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5'-HN8 + 282 44 280 282 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5''-HN8 + 283 33 280 283 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 + 284 34 283 284 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-H4'-HN7 + 285 37 283 285 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 + 286 31 283 305 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 + 287 42 285 286 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B + 288 39 286 287 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-H1'-HN7 + 289 40 286 288 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 + 290 38 286 302 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 + 291 19 288 291 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 + 292 25 288 297 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 + 293 29 289 290 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-N7-NN4 + 294 23 289 297 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C4-CN5 + 295 9 289 298 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 + 296 22 290 291 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C8-CN4 + 297 18 291 292 # DNAA-1-ADE-C8-CN4 DNAA-1-ADE-H8-HN3 + 298 21 293 294 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C2-CN4 + 299 13 293 298 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C6-CN2 + 300 18 294 295 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-H2-HN3 + 301 21 294 296 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A + 302 27 296 297 # DNAA-1-ADE-N3-NN3A DNAA-1-ADE-C4-CN5 + 303 10 298 299 # DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 + 304 67 299 300 # DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H61-HN1 + 305 67 299 301 # DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H62-HN1 + 306 43 302 303 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2''-HN8 + 307 43 302 304 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2'-HN8 + 308 32 302 305 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 + 309 34 305 306 # DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-H3'-HN7 + 310 35 305 307 # DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 + 311 93 307 308 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 + 312 94 308 309 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O1P-ON3 + 313 94 308 310 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O2P-ON3 + 314 93 308 311 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 + 315 45 311 312 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B + 316 44 312 313 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5'-HN8 + 317 44 312 314 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5''-HN8 + 318 33 312 315 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 + 319 34 315 316 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-H4'-HN7 + 320 37 315 317 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 + 321 31 315 335 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 + 322 42 317 318 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B + 323 39 318 319 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-H1'-HN7 + 324 40 318 320 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 + 325 38 318 332 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 + 326 17 320 321 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 + 327 3 320 325 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 + 328 16 321 322 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-H6-HN3 + 329 15 321 323 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 + 330 16 323 324 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-H5-HN3 + 331 8 323 328 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 + 332 7 325 326 # DNAA-2-CYT-C2-CN1 DNAA-2-CYT-O2-ON1C + 333 5 325 327 # DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 + 334 12 327 328 # DNAA-2-CYT-N3-NN3 DNAA-2-CYT-C4-CN2 + 335 10 328 329 # DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 + 336 67 329 330 # DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H41-HN1 + 337 67 329 331 # DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H42-HN1 + 338 43 332 333 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2''-HN8 + 339 43 332 334 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2'-HN8 + 340 32 332 335 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 + 341 34 335 336 # DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-H3'-HN7 + 342 35 335 337 # DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 + 343 93 337 338 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 + 344 94 338 339 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O1P-ON3 + 345 94 338 340 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O2P-ON3 + 346 93 338 341 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 + 347 45 341 342 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B + 348 44 342 343 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5'-HN8 + 349 44 342 344 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5''-HN8 + 350 33 342 345 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 + 351 34 345 346 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-H4'-HN7 + 352 37 345 347 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 + 353 31 345 368 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 + 354 42 347 348 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B + 355 39 348 349 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-H1'-HN7 + 356 41 348 350 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B + 357 38 348 365 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 + 358 26 350 351 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 + 359 20 350 363 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 + 360 28 351 355 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N3-NN3G + 361 24 351 361 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G + 362 67 352 353 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-H21-HN1 + 363 67 352 354 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-H22-HN1 + 364 10 352 356 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 + 365 14 355 356 # DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C2-CN2 + 366 11 356 357 # DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G + 367 68 357 358 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-H1-HN2 + 368 4 357 359 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 + 369 6 359 360 # DNAA-3-GUA-C6-CN1 DNAA-3-GUA-O6-ON1 + 370 2 359 361 # DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G + 371 30 361 362 # DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 + 372 22 362 363 # DNAA-3-GUA-N7-NN4 DNAA-3-GUA-C8-CN4 + 373 18 363 364 # DNAA-3-GUA-C8-CN4 DNAA-3-GUA-H8-HN3 + 374 43 365 366 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2''-HN8 + 375 43 365 367 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2'-HN8 + 376 32 365 368 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 + 377 34 368 369 # DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-H3'-HN7 + 378 35 368 370 # DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 + 379 93 370 371 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 + 380 94 371 372 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O1P-ON3 + 381 94 371 373 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O2P-ON3 + 382 93 371 374 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 + 383 45 374 375 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B + 384 44 375 376 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5'-HN8 + 385 44 375 377 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5''-HN8 + 386 33 375 378 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 + 387 34 378 379 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-H4'-HN7 + 388 37 378 380 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 + 389 31 378 398 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 + 390 42 380 381 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B + 391 39 381 382 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-H1'-HN7 + 392 40 381 383 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 + 393 38 381 395 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 + 394 17 383 384 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 + 395 3 383 388 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 + 396 16 384 385 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-H6-HN3 + 397 15 384 386 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 + 398 16 386 387 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-H5-HN3 + 399 8 386 391 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 + 400 7 388 389 # DNAA-4-CYT-C2-CN1 DNAA-4-CYT-O2-ON1C + 401 5 388 390 # DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 + 402 12 390 391 # DNAA-4-CYT-N3-NN3 DNAA-4-CYT-C4-CN2 + 403 10 391 392 # DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 + 404 67 392 393 # DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H41-HN1 + 405 67 392 394 # DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H42-HN1 + 406 43 395 396 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2''-HN8 + 407 43 395 397 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2'-HN8 + 408 32 395 398 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 + 409 34 398 399 # DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-H3'-HN7 + 410 35 398 400 # DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 + 411 93 400 401 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 + 412 94 401 402 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O1P-ON3 + 413 94 401 403 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O2P-ON3 + 414 93 401 404 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 + 415 45 404 405 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B + 416 44 405 406 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5'-HN8 + 417 44 405 407 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5''-HN8 + 418 33 405 408 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 + 419 34 408 409 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-H4'-HN7 + 420 37 408 410 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 + 421 31 408 428 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 + 422 42 410 411 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B + 423 39 411 412 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-H1'-HN7 + 424 40 411 413 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 + 425 38 411 425 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 + 426 17 413 414 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 + 427 3 413 418 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 + 428 16 414 415 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-H6-HN3 + 429 15 414 416 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 + 430 16 416 417 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-H5-HN3 + 431 8 416 421 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 + 432 7 418 419 # DNAA-5-CYT-C2-CN1 DNAA-5-CYT-O2-ON1C + 433 5 418 420 # DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 + 434 12 420 421 # DNAA-5-CYT-N3-NN3 DNAA-5-CYT-C4-CN2 + 435 10 421 422 # DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 + 436 67 422 423 # DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H41-HN1 + 437 67 422 424 # DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H42-HN1 + 438 43 425 426 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2''-HN8 + 439 43 425 427 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2'-HN8 + 440 32 425 428 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 + 441 34 428 429 # DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-H3'-HN7 + 442 36 428 430 # DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 + 443 95 430 431 # DNAA-5-CYT-O3'-ON5 DNAA-5-CYT-H3T-HN5 + 444 72 432 433 # SOLV-1-TIP3-OH2-OT SOLV-1-TIP3-H1-HT + 445 72 432 434 # SOLV-1-TIP3-OH2-OT SOLV-1-TIP3-H2-HT + 446 72 435 436 # SOLV-2-TIP3-OH2-OT SOLV-2-TIP3-H1-HT + 447 72 435 437 # SOLV-2-TIP3-OH2-OT SOLV-2-TIP3-H2-HT + 448 72 438 439 # SOLV-3-TIP3-OH2-OT SOLV-3-TIP3-H1-HT + 449 72 438 440 # SOLV-3-TIP3-OH2-OT SOLV-3-TIP3-H2-HT + 450 72 441 442 # SOLV-4-TIP3-OH2-OT SOLV-4-TIP3-H1-HT + 451 72 441 443 # SOLV-4-TIP3-OH2-OT SOLV-4-TIP3-H2-HT + 452 72 444 445 # SOLV-5-TIP3-OH2-OT SOLV-5-TIP3-H1-HT + 453 72 444 446 # SOLV-5-TIP3-OH2-OT SOLV-5-TIP3-H2-HT + 454 72 447 448 # SOLV-6-TIP3-OH2-OT SOLV-6-TIP3-H1-HT + 455 72 447 449 # SOLV-6-TIP3-OH2-OT SOLV-6-TIP3-H2-HT + 456 72 450 451 # SOLV-7-TIP3-OH2-OT SOLV-7-TIP3-H1-HT + 457 72 450 452 # SOLV-7-TIP3-OH2-OT SOLV-7-TIP3-H2-HT + 458 72 453 454 # SOLV-8-TIP3-OH2-OT SOLV-8-TIP3-H1-HT + 459 72 453 455 # SOLV-8-TIP3-OH2-OT SOLV-8-TIP3-H2-HT + 460 72 456 457 # SOLV-9-TIP3-OH2-OT SOLV-9-TIP3-H1-HT + 461 72 456 458 # SOLV-9-TIP3-OH2-OT SOLV-9-TIP3-H2-HT + 462 72 459 460 # SOLV-10-TIP3-OH2-OT SOLV-10-TIP3-H1-HT + 463 72 459 461 # SOLV-10-TIP3-OH2-OT SOLV-10-TIP3-H2-HT + 464 72 462 463 # SOLV-11-TIP3-OH2-OT SOLV-11-TIP3-H1-HT + 465 72 462 464 # SOLV-11-TIP3-OH2-OT SOLV-11-TIP3-H2-HT + 466 72 465 466 # SOLV-12-TIP3-OH2-OT SOLV-12-TIP3-H1-HT + 467 72 465 467 # SOLV-12-TIP3-OH2-OT SOLV-12-TIP3-H2-HT + 468 72 468 469 # SOLV-13-TIP3-OH2-OT SOLV-13-TIP3-H1-HT + 469 72 468 470 # SOLV-13-TIP3-OH2-OT SOLV-13-TIP3-H2-HT + 470 72 471 472 # SOLV-14-TIP3-OH2-OT SOLV-14-TIP3-H1-HT + 471 72 471 473 # SOLV-14-TIP3-OH2-OT SOLV-14-TIP3-H2-HT + 472 72 474 475 # SOLV-15-TIP3-OH2-OT SOLV-15-TIP3-H1-HT + 473 72 474 476 # SOLV-15-TIP3-OH2-OT SOLV-15-TIP3-H2-HT + 474 72 477 478 # SOLV-16-TIP3-OH2-OT SOLV-16-TIP3-H1-HT + 475 72 477 479 # SOLV-16-TIP3-OH2-OT SOLV-16-TIP3-H2-HT + 476 72 480 481 # SOLV-17-TIP3-OH2-OT SOLV-17-TIP3-H1-HT + 477 72 480 482 # SOLV-17-TIP3-OH2-OT SOLV-17-TIP3-H2-HT + 478 72 483 484 # SOLV-18-TIP3-OH2-OT SOLV-18-TIP3-H1-HT + 479 72 483 485 # SOLV-18-TIP3-OH2-OT SOLV-18-TIP3-H2-HT + 480 72 486 487 # SOLV-19-TIP3-OH2-OT SOLV-19-TIP3-H1-HT + 481 72 486 488 # SOLV-19-TIP3-OH2-OT SOLV-19-TIP3-H2-HT + 482 72 489 490 # SOLV-20-TIP3-OH2-OT SOLV-20-TIP3-H1-HT + 483 72 489 491 # SOLV-20-TIP3-OH2-OT SOLV-20-TIP3-H2-HT + 484 72 492 493 # SOLV-21-TIP3-OH2-OT SOLV-21-TIP3-H1-HT + 485 72 492 494 # SOLV-21-TIP3-OH2-OT SOLV-21-TIP3-H2-HT + 486 72 495 496 # SOLV-22-TIP3-OH2-OT SOLV-22-TIP3-H1-HT + 487 72 495 497 # SOLV-22-TIP3-OH2-OT SOLV-22-TIP3-H2-HT + 488 72 498 499 # SOLV-23-TIP3-OH2-OT SOLV-23-TIP3-H1-HT + 489 72 498 500 # SOLV-23-TIP3-OH2-OT SOLV-23-TIP3-H2-HT + 490 72 501 502 # SOLV-24-TIP3-OH2-OT SOLV-24-TIP3-H1-HT + 491 72 501 503 # SOLV-24-TIP3-OH2-OT SOLV-24-TIP3-H2-HT + 492 72 504 505 # SOLV-25-TIP3-OH2-OT SOLV-25-TIP3-H1-HT + 493 72 504 506 # SOLV-25-TIP3-OH2-OT SOLV-25-TIP3-H2-HT + 494 72 507 508 # SOLV-26-TIP3-OH2-OT SOLV-26-TIP3-H1-HT + 495 72 507 509 # SOLV-26-TIP3-OH2-OT SOLV-26-TIP3-H2-HT + 496 72 510 511 # SOLV-27-TIP3-OH2-OT SOLV-27-TIP3-H1-HT + 497 72 510 512 # SOLV-27-TIP3-OH2-OT SOLV-27-TIP3-H2-HT + 498 72 513 514 # SOLV-28-TIP3-OH2-OT SOLV-28-TIP3-H1-HT + 499 72 513 515 # SOLV-28-TIP3-OH2-OT SOLV-28-TIP3-H2-HT + 500 72 516 517 # SOLV-29-TIP3-OH2-OT SOLV-29-TIP3-H1-HT + 501 72 516 518 # SOLV-29-TIP3-OH2-OT SOLV-29-TIP3-H2-HT + 502 72 519 520 # SOLV-30-TIP3-OH2-OT SOLV-30-TIP3-H1-HT + 503 72 519 521 # SOLV-30-TIP3-OH2-OT SOLV-30-TIP3-H2-HT + 504 72 522 523 # SOLV-31-TIP3-OH2-OT SOLV-31-TIP3-H1-HT + 505 72 522 524 # SOLV-31-TIP3-OH2-OT SOLV-31-TIP3-H2-HT + 506 72 525 526 # SOLV-32-TIP3-OH2-OT SOLV-32-TIP3-H1-HT + 507 72 525 527 # SOLV-32-TIP3-OH2-OT SOLV-32-TIP3-H2-HT + 508 72 528 529 # SOLV-33-TIP3-OH2-OT SOLV-33-TIP3-H1-HT + 509 72 528 530 # SOLV-33-TIP3-OH2-OT SOLV-33-TIP3-H2-HT + 510 72 531 532 # SOLV-34-TIP3-OH2-OT SOLV-34-TIP3-H1-HT + 511 72 531 533 # SOLV-34-TIP3-OH2-OT SOLV-34-TIP3-H2-HT + 512 72 534 535 # SOLV-35-TIP3-OH2-OT SOLV-35-TIP3-H1-HT + 513 72 534 536 # SOLV-35-TIP3-OH2-OT SOLV-35-TIP3-H2-HT + 514 72 537 538 # SOLV-36-TIP3-OH2-OT SOLV-36-TIP3-H1-HT + 515 72 537 539 # SOLV-36-TIP3-OH2-OT SOLV-36-TIP3-H2-HT + 516 72 540 541 # SOLV-37-TIP3-OH2-OT SOLV-37-TIP3-H1-HT + 517 72 540 542 # SOLV-37-TIP3-OH2-OT SOLV-37-TIP3-H2-HT + 518 72 543 544 # SOLV-38-TIP3-OH2-OT SOLV-38-TIP3-H1-HT + 519 72 543 545 # SOLV-38-TIP3-OH2-OT SOLV-38-TIP3-H2-HT + 520 72 546 547 # SOLV-39-TIP3-OH2-OT SOLV-39-TIP3-H1-HT + 521 72 546 548 # SOLV-39-TIP3-OH2-OT SOLV-39-TIP3-H2-HT + 522 72 549 550 # SOLV-40-TIP3-OH2-OT SOLV-40-TIP3-H1-HT + 523 72 549 551 # SOLV-40-TIP3-OH2-OT SOLV-40-TIP3-H2-HT + 524 72 552 553 # SOLV-41-TIP3-OH2-OT SOLV-41-TIP3-H1-HT + 525 72 552 554 # SOLV-41-TIP3-OH2-OT SOLV-41-TIP3-H2-HT + 526 72 555 556 # SOLV-42-TIP3-OH2-OT SOLV-42-TIP3-H1-HT + 527 72 555 557 # SOLV-42-TIP3-OH2-OT SOLV-42-TIP3-H2-HT + 528 72 558 559 # SOLV-43-TIP3-OH2-OT SOLV-43-TIP3-H1-HT + 529 72 558 560 # SOLV-43-TIP3-OH2-OT SOLV-43-TIP3-H2-HT + 530 72 561 562 # SOLV-44-TIP3-OH2-OT SOLV-44-TIP3-H1-HT + 531 72 561 563 # SOLV-44-TIP3-OH2-OT SOLV-44-TIP3-H2-HT + 532 72 564 565 # SOLV-45-TIP3-OH2-OT SOLV-45-TIP3-H1-HT + 533 72 564 566 # SOLV-45-TIP3-OH2-OT SOLV-45-TIP3-H2-HT + 534 72 567 568 # SOLV-46-TIP3-OH2-OT SOLV-46-TIP3-H1-HT + 535 72 567 569 # SOLV-46-TIP3-OH2-OT SOLV-46-TIP3-H2-HT + 536 72 570 571 # SOLV-47-TIP3-OH2-OT SOLV-47-TIP3-H1-HT + 537 72 570 572 # SOLV-47-TIP3-OH2-OT SOLV-47-TIP3-H2-HT + 538 72 573 574 # SOLV-48-TIP3-OH2-OT SOLV-48-TIP3-H1-HT + 539 72 573 575 # SOLV-48-TIP3-OH2-OT SOLV-48-TIP3-H2-HT + 540 72 576 577 # SOLV-49-TIP3-OH2-OT SOLV-49-TIP3-H1-HT + 541 72 576 578 # SOLV-49-TIP3-OH2-OT SOLV-49-TIP3-H2-HT + 542 72 579 580 # SOLV-50-TIP3-OH2-OT SOLV-50-TIP3-H1-HT + 543 72 579 581 # SOLV-50-TIP3-OH2-OT SOLV-50-TIP3-H2-HT + 544 72 582 583 # SOLV-51-TIP3-OH2-OT SOLV-51-TIP3-H1-HT + 545 72 582 584 # SOLV-51-TIP3-OH2-OT SOLV-51-TIP3-H2-HT + 546 72 585 586 # SOLV-52-TIP3-OH2-OT SOLV-52-TIP3-H1-HT + 547 72 585 587 # SOLV-52-TIP3-OH2-OT SOLV-52-TIP3-H2-HT + 548 72 588 589 # SOLV-53-TIP3-OH2-OT SOLV-53-TIP3-H1-HT + 549 72 588 590 # SOLV-53-TIP3-OH2-OT SOLV-53-TIP3-H2-HT + 550 72 591 592 # SOLV-54-TIP3-OH2-OT SOLV-54-TIP3-H1-HT + 551 72 591 593 # SOLV-54-TIP3-OH2-OT SOLV-54-TIP3-H2-HT + 552 72 594 595 # SOLV-55-TIP3-OH2-OT SOLV-55-TIP3-H1-HT + 553 72 594 596 # SOLV-55-TIP3-OH2-OT SOLV-55-TIP3-H2-HT + 554 72 597 598 # SOLV-56-TIP3-OH2-OT SOLV-56-TIP3-H1-HT + 555 72 597 599 # SOLV-56-TIP3-OH2-OT SOLV-56-TIP3-H2-HT + 556 72 600 601 # SOLV-57-TIP3-OH2-OT SOLV-57-TIP3-H1-HT + 557 72 600 602 # SOLV-57-TIP3-OH2-OT SOLV-57-TIP3-H2-HT + 558 72 603 604 # SOLV-58-TIP3-OH2-OT SOLV-58-TIP3-H1-HT + 559 72 603 605 # SOLV-58-TIP3-OH2-OT SOLV-58-TIP3-H2-HT + 560 72 606 607 # SOLV-59-TIP3-OH2-OT SOLV-59-TIP3-H1-HT + 561 72 606 608 # SOLV-59-TIP3-OH2-OT SOLV-59-TIP3-H2-HT + 562 72 609 610 # SOLV-60-TIP3-OH2-OT SOLV-60-TIP3-H1-HT + 563 72 609 611 # SOLV-60-TIP3-OH2-OT SOLV-60-TIP3-H2-HT + 564 72 612 613 # SOLV-61-TIP3-OH2-OT SOLV-61-TIP3-H1-HT + 565 72 612 614 # SOLV-61-TIP3-OH2-OT SOLV-61-TIP3-H2-HT + 566 72 615 616 # SOLV-62-TIP3-OH2-OT SOLV-62-TIP3-H1-HT + 567 72 615 617 # SOLV-62-TIP3-OH2-OT SOLV-62-TIP3-H2-HT + 568 72 618 619 # SOLV-63-TIP3-OH2-OT SOLV-63-TIP3-H1-HT + 569 72 618 620 # SOLV-63-TIP3-OH2-OT SOLV-63-TIP3-H2-HT + 570 72 621 622 # SOLV-64-TIP3-OH2-OT SOLV-64-TIP3-H1-HT + 571 72 621 623 # SOLV-64-TIP3-OH2-OT SOLV-64-TIP3-H2-HT + 572 72 624 625 # SOLV-65-TIP3-OH2-OT SOLV-65-TIP3-H1-HT + 573 72 624 626 # SOLV-65-TIP3-OH2-OT SOLV-65-TIP3-H2-HT + 574 72 627 628 # SOLV-66-TIP3-OH2-OT SOLV-66-TIP3-H1-HT + 575 72 627 629 # SOLV-66-TIP3-OH2-OT SOLV-66-TIP3-H2-HT + 576 72 630 631 # SOLV-67-TIP3-OH2-OT SOLV-67-TIP3-H1-HT + 577 72 630 632 # SOLV-67-TIP3-OH2-OT SOLV-67-TIP3-H2-HT + 578 72 633 634 # SOLV-68-TIP3-OH2-OT SOLV-68-TIP3-H1-HT + 579 72 633 635 # SOLV-68-TIP3-OH2-OT SOLV-68-TIP3-H2-HT + 580 72 636 637 # SOLV-69-TIP3-OH2-OT SOLV-69-TIP3-H1-HT + 581 72 636 638 # SOLV-69-TIP3-OH2-OT SOLV-69-TIP3-H2-HT + 582 72 639 640 # SOLV-70-TIP3-OH2-OT SOLV-70-TIP3-H1-HT + 583 72 639 641 # SOLV-70-TIP3-OH2-OT SOLV-70-TIP3-H2-HT + 584 72 642 643 # SOLV-71-TIP3-OH2-OT SOLV-71-TIP3-H1-HT + 585 72 642 644 # SOLV-71-TIP3-OH2-OT SOLV-71-TIP3-H2-HT + 586 72 645 646 # SOLV-72-TIP3-OH2-OT SOLV-72-TIP3-H1-HT + 587 72 645 647 # SOLV-72-TIP3-OH2-OT SOLV-72-TIP3-H2-HT + 588 72 648 649 # SOLV-73-TIP3-OH2-OT SOLV-73-TIP3-H1-HT + 589 72 648 650 # SOLV-73-TIP3-OH2-OT SOLV-73-TIP3-H2-HT + 590 72 651 652 # SOLV-74-TIP3-OH2-OT SOLV-74-TIP3-H1-HT + 591 72 651 653 # SOLV-74-TIP3-OH2-OT SOLV-74-TIP3-H2-HT + 592 72 654 655 # SOLV-75-TIP3-OH2-OT SOLV-75-TIP3-H1-HT + 593 72 654 656 # SOLV-75-TIP3-OH2-OT SOLV-75-TIP3-H2-HT + 594 72 657 658 # SOLV-76-TIP3-OH2-OT SOLV-76-TIP3-H1-HT + 595 72 657 659 # SOLV-76-TIP3-OH2-OT SOLV-76-TIP3-H2-HT + 596 72 660 661 # SOLV-77-TIP3-OH2-OT SOLV-77-TIP3-H1-HT + 597 72 660 662 # SOLV-77-TIP3-OH2-OT SOLV-77-TIP3-H2-HT + 598 72 663 664 # SOLV-78-TIP3-OH2-OT SOLV-78-TIP3-H1-HT + 599 72 663 665 # SOLV-78-TIP3-OH2-OT SOLV-78-TIP3-H2-HT + 600 72 666 667 # SOLV-79-TIP3-OH2-OT SOLV-79-TIP3-H1-HT + 601 72 666 668 # SOLV-79-TIP3-OH2-OT SOLV-79-TIP3-H2-HT + 602 72 669 670 # SOLV-80-TIP3-OH2-OT SOLV-80-TIP3-H1-HT + 603 72 669 671 # SOLV-80-TIP3-OH2-OT SOLV-80-TIP3-H2-HT + 604 72 672 673 # SOLV-81-TIP3-OH2-OT SOLV-81-TIP3-H1-HT + 605 72 672 674 # SOLV-81-TIP3-OH2-OT SOLV-81-TIP3-H2-HT + 606 72 675 676 # SOLV-82-TIP3-OH2-OT SOLV-82-TIP3-H1-HT + 607 72 675 677 # SOLV-82-TIP3-OH2-OT SOLV-82-TIP3-H2-HT + 608 72 678 679 # SOLV-83-TIP3-OH2-OT SOLV-83-TIP3-H1-HT + 609 72 678 680 # SOLV-83-TIP3-OH2-OT SOLV-83-TIP3-H2-HT + 610 72 681 682 # SOLV-84-TIP3-OH2-OT SOLV-84-TIP3-H1-HT + 611 72 681 683 # SOLV-84-TIP3-OH2-OT SOLV-84-TIP3-H2-HT + 612 72 684 685 # SOLV-85-TIP3-OH2-OT SOLV-85-TIP3-H1-HT + 613 72 684 686 # SOLV-85-TIP3-OH2-OT SOLV-85-TIP3-H2-HT + 614 72 687 688 # SOLV-86-TIP3-OH2-OT SOLV-86-TIP3-H1-HT + 615 72 687 689 # SOLV-86-TIP3-OH2-OT SOLV-86-TIP3-H2-HT + 616 72 690 691 # SOLV-87-TIP3-OH2-OT SOLV-87-TIP3-H1-HT + 617 72 690 692 # SOLV-87-TIP3-OH2-OT SOLV-87-TIP3-H2-HT + 618 72 693 694 # SOLV-88-TIP3-OH2-OT SOLV-88-TIP3-H1-HT + 619 72 693 695 # SOLV-88-TIP3-OH2-OT SOLV-88-TIP3-H2-HT + 620 72 696 697 # SOLV-89-TIP3-OH2-OT SOLV-89-TIP3-H1-HT + 621 72 696 698 # SOLV-89-TIP3-OH2-OT SOLV-89-TIP3-H2-HT + 622 72 699 700 # SOLV-90-TIP3-OH2-OT SOLV-90-TIP3-H1-HT + 623 72 699 701 # SOLV-90-TIP3-OH2-OT SOLV-90-TIP3-H2-HT + 624 72 702 703 # SOLV-91-TIP3-OH2-OT SOLV-91-TIP3-H1-HT + 625 72 702 704 # SOLV-91-TIP3-OH2-OT SOLV-91-TIP3-H2-HT + 626 72 705 706 # SOLV-92-TIP3-OH2-OT SOLV-92-TIP3-H1-HT + 627 72 705 707 # SOLV-92-TIP3-OH2-OT SOLV-92-TIP3-H2-HT + 628 72 708 709 # SOLV-93-TIP3-OH2-OT SOLV-93-TIP3-H1-HT + 629 72 708 710 # SOLV-93-TIP3-OH2-OT SOLV-93-TIP3-H2-HT + 630 72 711 712 # SOLV-94-TIP3-OH2-OT SOLV-94-TIP3-H1-HT + 631 72 711 713 # SOLV-94-TIP3-OH2-OT SOLV-94-TIP3-H2-HT + 632 72 714 715 # SOLV-95-TIP3-OH2-OT SOLV-95-TIP3-H1-HT + 633 72 714 716 # SOLV-95-TIP3-OH2-OT SOLV-95-TIP3-H2-HT + 634 72 717 718 # SOLV-96-TIP3-OH2-OT SOLV-96-TIP3-H1-HT + 635 72 717 719 # SOLV-96-TIP3-OH2-OT SOLV-96-TIP3-H2-HT + 636 72 720 721 # SOLV-97-TIP3-OH2-OT SOLV-97-TIP3-H1-HT + 637 72 720 722 # SOLV-97-TIP3-OH2-OT SOLV-97-TIP3-H2-HT + 638 72 723 724 # SOLV-98-TIP3-OH2-OT SOLV-98-TIP3-H1-HT + 639 72 723 725 # SOLV-98-TIP3-OH2-OT SOLV-98-TIP3-H2-HT + 640 72 726 727 # SOLV-99-TIP3-OH2-OT SOLV-99-TIP3-H1-HT + 641 72 726 728 # SOLV-99-TIP3-OH2-OT SOLV-99-TIP3-H2-HT + 642 72 729 730 # SOLV-100-TIP3-OH2-OT SOLV-100-TIP3-H1-HT + 643 72 729 731 # SOLV-100-TIP3-OH2-OT SOLV-100-TIP3-H2-HT + 644 72 732 733 # SOLV-101-TIP3-OH2-OT SOLV-101-TIP3-H1-HT + 645 72 732 734 # SOLV-101-TIP3-OH2-OT SOLV-101-TIP3-H2-HT + 646 72 735 736 # SOLV-102-TIP3-OH2-OT SOLV-102-TIP3-H1-HT + 647 72 735 737 # SOLV-102-TIP3-OH2-OT SOLV-102-TIP3-H2-HT + 648 72 738 739 # SOLV-103-TIP3-OH2-OT SOLV-103-TIP3-H1-HT + 649 72 738 740 # SOLV-103-TIP3-OH2-OT SOLV-103-TIP3-H2-HT + 650 72 741 742 # SOLV-104-TIP3-OH2-OT SOLV-104-TIP3-H1-HT + 651 72 741 743 # SOLV-104-TIP3-OH2-OT SOLV-104-TIP3-H2-HT + 652 72 744 745 # SOLV-105-TIP3-OH2-OT SOLV-105-TIP3-H1-HT + 653 72 744 746 # SOLV-105-TIP3-OH2-OT SOLV-105-TIP3-H2-HT + 654 72 747 748 # SOLV-106-TIP3-OH2-OT SOLV-106-TIP3-H1-HT + 655 72 747 749 # SOLV-106-TIP3-OH2-OT SOLV-106-TIP3-H2-HT + 656 72 750 751 # SOLV-107-TIP3-OH2-OT SOLV-107-TIP3-H1-HT + 657 72 750 752 # SOLV-107-TIP3-OH2-OT SOLV-107-TIP3-H2-HT + 658 72 753 754 # SOLV-108-TIP3-OH2-OT SOLV-108-TIP3-H1-HT + 659 72 753 755 # SOLV-108-TIP3-OH2-OT SOLV-108-TIP3-H2-HT + 660 72 756 757 # SOLV-109-TIP3-OH2-OT SOLV-109-TIP3-H1-HT + 661 72 756 758 # SOLV-109-TIP3-OH2-OT SOLV-109-TIP3-H2-HT + 662 72 759 760 # SOLV-110-TIP3-OH2-OT SOLV-110-TIP3-H1-HT + 663 72 759 761 # SOLV-110-TIP3-OH2-OT SOLV-110-TIP3-H2-HT + 664 72 762 763 # SOLV-111-TIP3-OH2-OT SOLV-111-TIP3-H1-HT + 665 72 762 764 # SOLV-111-TIP3-OH2-OT SOLV-111-TIP3-H2-HT + 666 72 765 766 # SOLV-112-TIP3-OH2-OT SOLV-112-TIP3-H1-HT + 667 72 765 767 # SOLV-112-TIP3-OH2-OT SOLV-112-TIP3-H2-HT + 668 72 768 769 # SOLV-113-TIP3-OH2-OT SOLV-113-TIP3-H1-HT + 669 72 768 770 # SOLV-113-TIP3-OH2-OT SOLV-113-TIP3-H2-HT + 670 72 771 772 # SOLV-114-TIP3-OH2-OT SOLV-114-TIP3-H1-HT + 671 72 771 773 # SOLV-114-TIP3-OH2-OT SOLV-114-TIP3-H2-HT + 672 72 774 775 # SOLV-115-TIP3-OH2-OT SOLV-115-TIP3-H1-HT + 673 72 774 776 # SOLV-115-TIP3-OH2-OT SOLV-115-TIP3-H2-HT + 674 72 777 778 # SOLV-116-TIP3-OH2-OT SOLV-116-TIP3-H1-HT + 675 72 777 779 # SOLV-116-TIP3-OH2-OT SOLV-116-TIP3-H2-HT + 676 72 780 781 # SOLV-117-TIP3-OH2-OT SOLV-117-TIP3-H1-HT + 677 72 780 782 # SOLV-117-TIP3-OH2-OT SOLV-117-TIP3-H2-HT + 678 72 783 784 # SOLV-118-TIP3-OH2-OT SOLV-118-TIP3-H1-HT + 679 72 783 785 # SOLV-118-TIP3-OH2-OT SOLV-118-TIP3-H2-HT + 680 72 786 787 # SOLV-119-TIP3-OH2-OT SOLV-119-TIP3-H1-HT + 681 72 786 788 # SOLV-119-TIP3-OH2-OT SOLV-119-TIP3-H2-HT + 682 72 789 790 # SOLV-120-TIP3-OH2-OT SOLV-120-TIP3-H1-HT + 683 72 789 791 # SOLV-120-TIP3-OH2-OT SOLV-120-TIP3-H2-HT + 684 72 792 793 # SOLV-121-TIP3-OH2-OT SOLV-121-TIP3-H1-HT + 685 72 792 794 # SOLV-121-TIP3-OH2-OT SOLV-121-TIP3-H2-HT + 686 72 795 796 # SOLV-122-TIP3-OH2-OT SOLV-122-TIP3-H1-HT + 687 72 795 797 # SOLV-122-TIP3-OH2-OT SOLV-122-TIP3-H2-HT + 688 72 798 799 # SOLV-123-TIP3-OH2-OT SOLV-123-TIP3-H1-HT + 689 72 798 800 # SOLV-123-TIP3-OH2-OT SOLV-123-TIP3-H2-HT + 690 72 801 802 # SOLV-124-TIP3-OH2-OT SOLV-124-TIP3-H1-HT + 691 72 801 803 # SOLV-124-TIP3-OH2-OT SOLV-124-TIP3-H2-HT + 692 72 804 805 # SOLV-125-TIP3-OH2-OT SOLV-125-TIP3-H1-HT + 693 72 804 806 # SOLV-125-TIP3-OH2-OT SOLV-125-TIP3-H2-HT + 694 72 807 808 # SOLV-126-TIP3-OH2-OT SOLV-126-TIP3-H1-HT + 695 72 807 809 # SOLV-126-TIP3-OH2-OT SOLV-126-TIP3-H2-HT + 696 72 810 811 # SOLV-127-TIP3-OH2-OT SOLV-127-TIP3-H1-HT + 697 72 810 812 # SOLV-127-TIP3-OH2-OT SOLV-127-TIP3-H2-HT + 698 72 813 814 # SOLV-128-TIP3-OH2-OT SOLV-128-TIP3-H1-HT + 699 72 813 815 # SOLV-128-TIP3-OH2-OT SOLV-128-TIP3-H2-HT + 700 72 816 817 # SOLV-129-TIP3-OH2-OT SOLV-129-TIP3-H1-HT + 701 72 816 818 # SOLV-129-TIP3-OH2-OT SOLV-129-TIP3-H2-HT + 702 72 819 820 # SOLV-130-TIP3-OH2-OT SOLV-130-TIP3-H1-HT + 703 72 819 821 # SOLV-130-TIP3-OH2-OT SOLV-130-TIP3-H2-HT + 704 72 822 823 # SOLV-131-TIP3-OH2-OT SOLV-131-TIP3-H1-HT + 705 72 822 824 # SOLV-131-TIP3-OH2-OT SOLV-131-TIP3-H2-HT + 706 72 825 826 # SOLV-132-TIP3-OH2-OT SOLV-132-TIP3-H1-HT + 707 72 825 827 # SOLV-132-TIP3-OH2-OT SOLV-132-TIP3-H2-HT + 708 72 828 829 # SOLV-133-TIP3-OH2-OT SOLV-133-TIP3-H1-HT + 709 72 828 830 # SOLV-133-TIP3-OH2-OT SOLV-133-TIP3-H2-HT + 710 72 831 832 # SOLV-134-TIP3-OH2-OT SOLV-134-TIP3-H1-HT + 711 72 831 833 # SOLV-134-TIP3-OH2-OT SOLV-134-TIP3-H2-HT + 712 72 834 835 # SOLV-135-TIP3-OH2-OT SOLV-135-TIP3-H1-HT + 713 72 834 836 # SOLV-135-TIP3-OH2-OT SOLV-135-TIP3-H2-HT + 714 72 837 838 # SOLV-136-TIP3-OH2-OT SOLV-136-TIP3-H1-HT + 715 72 837 839 # SOLV-136-TIP3-OH2-OT SOLV-136-TIP3-H2-HT + 716 72 840 841 # SOLV-137-TIP3-OH2-OT SOLV-137-TIP3-H1-HT + 717 72 840 842 # SOLV-137-TIP3-OH2-OT SOLV-137-TIP3-H2-HT + 718 72 843 844 # SOLV-138-TIP3-OH2-OT SOLV-138-TIP3-H1-HT + 719 72 843 845 # SOLV-138-TIP3-OH2-OT SOLV-138-TIP3-H2-HT + 720 72 846 847 # SOLV-139-TIP3-OH2-OT SOLV-139-TIP3-H1-HT + 721 72 846 848 # SOLV-139-TIP3-OH2-OT SOLV-139-TIP3-H2-HT + 722 72 849 850 # SOLV-140-TIP3-OH2-OT SOLV-140-TIP3-H1-HT + 723 72 849 851 # SOLV-140-TIP3-OH2-OT SOLV-140-TIP3-H2-HT + 724 72 852 853 # SOLV-141-TIP3-OH2-OT SOLV-141-TIP3-H1-HT + 725 72 852 854 # SOLV-141-TIP3-OH2-OT SOLV-141-TIP3-H2-HT + 726 72 855 856 # SOLV-142-TIP3-OH2-OT SOLV-142-TIP3-H1-HT + 727 72 855 857 # SOLV-142-TIP3-OH2-OT SOLV-142-TIP3-H2-HT + 728 72 858 859 # SOLV-143-TIP3-OH2-OT SOLV-143-TIP3-H1-HT + 729 72 858 860 # SOLV-143-TIP3-OH2-OT SOLV-143-TIP3-H2-HT + 730 72 861 862 # SOLV-144-TIP3-OH2-OT SOLV-144-TIP3-H1-HT + 731 72 861 863 # SOLV-144-TIP3-OH2-OT SOLV-144-TIP3-H2-HT + 732 72 864 865 # SOLV-145-TIP3-OH2-OT SOLV-145-TIP3-H1-HT + 733 72 864 866 # SOLV-145-TIP3-OH2-OT SOLV-145-TIP3-H2-HT + 734 72 867 868 # SOLV-146-TIP3-OH2-OT SOLV-146-TIP3-H1-HT + 735 72 867 869 # SOLV-146-TIP3-OH2-OT SOLV-146-TIP3-H2-HT + 736 72 870 871 # SOLV-147-TIP3-OH2-OT SOLV-147-TIP3-H1-HT + 737 72 870 872 # SOLV-147-TIP3-OH2-OT SOLV-147-TIP3-H2-HT + 738 72 873 874 # SOLV-148-TIP3-OH2-OT SOLV-148-TIP3-H1-HT + 739 72 873 875 # SOLV-148-TIP3-OH2-OT SOLV-148-TIP3-H2-HT + 740 72 876 877 # SOLV-149-TIP3-OH2-OT SOLV-149-TIP3-H1-HT + 741 72 876 878 # SOLV-149-TIP3-OH2-OT SOLV-149-TIP3-H2-HT + 742 72 879 880 # SOLV-150-TIP3-OH2-OT SOLV-150-TIP3-H1-HT + 743 72 879 881 # SOLV-150-TIP3-OH2-OT SOLV-150-TIP3-H2-HT + 744 72 882 883 # SOLV-151-TIP3-OH2-OT SOLV-151-TIP3-H1-HT + 745 72 882 884 # SOLV-151-TIP3-OH2-OT SOLV-151-TIP3-H2-HT + 746 72 885 886 # SOLV-152-TIP3-OH2-OT SOLV-152-TIP3-H1-HT + 747 72 885 887 # SOLV-152-TIP3-OH2-OT SOLV-152-TIP3-H2-HT + 748 72 888 889 # SOLV-153-TIP3-OH2-OT SOLV-153-TIP3-H1-HT + 749 72 888 890 # SOLV-153-TIP3-OH2-OT SOLV-153-TIP3-H2-HT + 750 72 891 892 # SOLV-154-TIP3-OH2-OT SOLV-154-TIP3-H1-HT + 751 72 891 893 # SOLV-154-TIP3-OH2-OT SOLV-154-TIP3-H2-HT + 752 72 894 895 # SOLV-155-TIP3-OH2-OT SOLV-155-TIP3-H1-HT + 753 72 894 896 # SOLV-155-TIP3-OH2-OT SOLV-155-TIP3-H2-HT + 754 72 897 898 # SOLV-156-TIP3-OH2-OT SOLV-156-TIP3-H1-HT + 755 72 897 899 # SOLV-156-TIP3-OH2-OT SOLV-156-TIP3-H2-HT + 756 72 900 901 # SOLV-157-TIP3-OH2-OT SOLV-157-TIP3-H1-HT + 757 72 900 902 # SOLV-157-TIP3-OH2-OT SOLV-157-TIP3-H2-HT + 758 72 903 904 # SOLV-158-TIP3-OH2-OT SOLV-158-TIP3-H1-HT + 759 72 903 905 # SOLV-158-TIP3-OH2-OT SOLV-158-TIP3-H2-HT + 760 72 906 907 # SOLV-159-TIP3-OH2-OT SOLV-159-TIP3-H1-HT + 761 72 906 908 # SOLV-159-TIP3-OH2-OT SOLV-159-TIP3-H2-HT + 762 72 909 910 # SOLV-160-TIP3-OH2-OT SOLV-160-TIP3-H1-HT + 763 72 909 911 # SOLV-160-TIP3-OH2-OT SOLV-160-TIP3-H2-HT + 764 72 912 913 # SOLV-161-TIP3-OH2-OT SOLV-161-TIP3-H1-HT + 765 72 912 914 # SOLV-161-TIP3-OH2-OT SOLV-161-TIP3-H2-HT + 766 72 915 916 # SOLV-162-TIP3-OH2-OT SOLV-162-TIP3-H1-HT + 767 72 915 917 # SOLV-162-TIP3-OH2-OT SOLV-162-TIP3-H2-HT + 768 72 918 919 # SOLV-163-TIP3-OH2-OT SOLV-163-TIP3-H1-HT + 769 72 918 920 # SOLV-163-TIP3-OH2-OT SOLV-163-TIP3-H2-HT + 770 72 921 922 # SOLV-164-TIP3-OH2-OT SOLV-164-TIP3-H1-HT + 771 72 921 923 # SOLV-164-TIP3-OH2-OT SOLV-164-TIP3-H2-HT + 772 72 924 925 # SOLV-165-TIP3-OH2-OT SOLV-165-TIP3-H1-HT + 773 72 924 926 # SOLV-165-TIP3-OH2-OT SOLV-165-TIP3-H2-HT + 774 72 927 928 # SOLV-166-TIP3-OH2-OT SOLV-166-TIP3-H1-HT + 775 72 927 929 # SOLV-166-TIP3-OH2-OT SOLV-166-TIP3-H2-HT + 776 72 930 931 # SOLV-167-TIP3-OH2-OT SOLV-167-TIP3-H1-HT + 777 72 930 932 # SOLV-167-TIP3-OH2-OT SOLV-167-TIP3-H2-HT + 778 72 933 934 # SOLV-168-TIP3-OH2-OT SOLV-168-TIP3-H1-HT + 779 72 933 935 # SOLV-168-TIP3-OH2-OT SOLV-168-TIP3-H2-HT + 780 72 936 937 # SOLV-169-TIP3-OH2-OT SOLV-169-TIP3-H1-HT + 781 72 936 938 # SOLV-169-TIP3-OH2-OT SOLV-169-TIP3-H2-HT + 782 72 939 940 # SOLV-170-TIP3-OH2-OT SOLV-170-TIP3-H1-HT + 783 72 939 941 # SOLV-170-TIP3-OH2-OT SOLV-170-TIP3-H2-HT + 784 72 942 943 # SOLV-171-TIP3-OH2-OT SOLV-171-TIP3-H1-HT + 785 72 942 944 # SOLV-171-TIP3-OH2-OT SOLV-171-TIP3-H2-HT + 786 72 945 946 # SOLV-172-TIP3-OH2-OT SOLV-172-TIP3-H1-HT + 787 72 945 947 # SOLV-172-TIP3-OH2-OT SOLV-172-TIP3-H2-HT + 788 72 948 949 # SOLV-173-TIP3-OH2-OT SOLV-173-TIP3-H1-HT + 789 72 948 950 # SOLV-173-TIP3-OH2-OT SOLV-173-TIP3-H2-HT + 790 72 951 952 # SOLV-174-TIP3-OH2-OT SOLV-174-TIP3-H1-HT + 791 72 951 953 # SOLV-174-TIP3-OH2-OT SOLV-174-TIP3-H2-HT + 792 72 954 955 # SOLV-175-TIP3-OH2-OT SOLV-175-TIP3-H1-HT + 793 72 954 956 # SOLV-175-TIP3-OH2-OT SOLV-175-TIP3-H2-HT + 794 72 957 958 # SOLV-176-TIP3-OH2-OT SOLV-176-TIP3-H1-HT + 795 72 957 959 # SOLV-176-TIP3-OH2-OT SOLV-176-TIP3-H2-HT + 796 72 960 961 # SOLV-177-TIP3-OH2-OT SOLV-177-TIP3-H1-HT + 797 72 960 962 # SOLV-177-TIP3-OH2-OT SOLV-177-TIP3-H2-HT + 798 72 963 964 # SOLV-178-TIP3-OH2-OT SOLV-178-TIP3-H1-HT + 799 72 963 965 # SOLV-178-TIP3-OH2-OT SOLV-178-TIP3-H2-HT + 800 72 966 967 # SOLV-179-TIP3-OH2-OT SOLV-179-TIP3-H1-HT + 801 72 966 968 # SOLV-179-TIP3-OH2-OT SOLV-179-TIP3-H2-HT + 802 72 969 970 # SOLV-180-TIP3-OH2-OT SOLV-180-TIP3-H1-HT + 803 72 969 971 # SOLV-180-TIP3-OH2-OT SOLV-180-TIP3-H2-HT + 804 72 972 973 # SOLV-181-TIP3-OH2-OT SOLV-181-TIP3-H1-HT + 805 72 972 974 # SOLV-181-TIP3-OH2-OT SOLV-181-TIP3-H2-HT + 806 72 975 976 # SOLV-182-TIP3-OH2-OT SOLV-182-TIP3-H1-HT + 807 72 975 977 # SOLV-182-TIP3-OH2-OT SOLV-182-TIP3-H2-HT + 808 72 978 979 # SOLV-183-TIP3-OH2-OT SOLV-183-TIP3-H1-HT + 809 72 978 980 # SOLV-183-TIP3-OH2-OT SOLV-183-TIP3-H2-HT + 810 72 981 982 # SOLV-184-TIP3-OH2-OT SOLV-184-TIP3-H1-HT + 811 72 981 983 # SOLV-184-TIP3-OH2-OT SOLV-184-TIP3-H2-HT + 812 72 984 985 # SOLV-185-TIP3-OH2-OT SOLV-185-TIP3-H1-HT + 813 72 984 986 # SOLV-185-TIP3-OH2-OT SOLV-185-TIP3-H2-HT + 814 72 987 988 # SOLV-186-TIP3-OH2-OT SOLV-186-TIP3-H1-HT + 815 72 987 989 # SOLV-186-TIP3-OH2-OT SOLV-186-TIP3-H2-HT + 816 72 990 991 # SOLV-187-TIP3-OH2-OT SOLV-187-TIP3-H1-HT + 817 72 990 992 # SOLV-187-TIP3-OH2-OT SOLV-187-TIP3-H2-HT + 818 72 993 994 # SOLV-188-TIP3-OH2-OT SOLV-188-TIP3-H1-HT + 819 72 993 995 # SOLV-188-TIP3-OH2-OT SOLV-188-TIP3-H2-HT + 820 72 996 997 # SOLV-189-TIP3-OH2-OT SOLV-189-TIP3-H1-HT + 821 72 996 998 # SOLV-189-TIP3-OH2-OT SOLV-189-TIP3-H2-HT + 822 72 999 1000 # SOLV-190-TIP3-OH2-OT SOLV-190-TIP3-H1-HT + 823 72 999 1001 # SOLV-190-TIP3-OH2-OT SOLV-190-TIP3-H2-HT + 824 72 1002 1003 # SOLV-191-TIP3-OH2-OT SOLV-191-TIP3-H1-HT + 825 72 1002 1004 # SOLV-191-TIP3-OH2-OT SOLV-191-TIP3-H2-HT + 826 72 1005 1006 # SOLV-192-TIP3-OH2-OT SOLV-192-TIP3-H1-HT + 827 72 1005 1007 # SOLV-192-TIP3-OH2-OT SOLV-192-TIP3-H2-HT + 828 72 1008 1009 # SOLV-193-TIP3-OH2-OT SOLV-193-TIP3-H1-HT + 829 72 1008 1010 # SOLV-193-TIP3-OH2-OT SOLV-193-TIP3-H2-HT + 830 72 1011 1012 # SOLV-194-TIP3-OH2-OT SOLV-194-TIP3-H1-HT + 831 72 1011 1013 # SOLV-194-TIP3-OH2-OT SOLV-194-TIP3-H2-HT + 832 72 1014 1015 # SOLV-195-TIP3-OH2-OT SOLV-195-TIP3-H1-HT + 833 72 1014 1016 # SOLV-195-TIP3-OH2-OT SOLV-195-TIP3-H2-HT + 834 72 1017 1018 # SOLV-196-TIP3-OH2-OT SOLV-196-TIP3-H1-HT + 835 72 1017 1019 # SOLV-196-TIP3-OH2-OT SOLV-196-TIP3-H2-HT + 836 72 1020 1021 # SOLV-197-TIP3-OH2-OT SOLV-197-TIP3-H1-HT + 837 72 1020 1022 # SOLV-197-TIP3-OH2-OT SOLV-197-TIP3-H2-HT + 838 72 1023 1024 # SOLV-198-TIP3-OH2-OT SOLV-198-TIP3-H1-HT + 839 72 1023 1025 # SOLV-198-TIP3-OH2-OT SOLV-198-TIP3-H2-HT + 840 72 1026 1027 # SOLV-199-TIP3-OH2-OT SOLV-199-TIP3-H1-HT + 841 72 1026 1028 # SOLV-199-TIP3-OH2-OT SOLV-199-TIP3-H2-HT + 842 72 1029 1030 # SOLV-200-TIP3-OH2-OT SOLV-200-TIP3-H1-HT + 843 72 1029 1031 # SOLV-200-TIP3-OH2-OT SOLV-200-TIP3-H2-HT + 844 72 1032 1033 # SOLV-201-TIP3-OH2-OT SOLV-201-TIP3-H1-HT + 845 72 1032 1034 # SOLV-201-TIP3-OH2-OT SOLV-201-TIP3-H2-HT + 846 72 1035 1036 # SOLV-202-TIP3-OH2-OT SOLV-202-TIP3-H1-HT + 847 72 1035 1037 # SOLV-202-TIP3-OH2-OT SOLV-202-TIP3-H2-HT + 848 72 1038 1039 # SOLV-203-TIP3-OH2-OT SOLV-203-TIP3-H1-HT + 849 72 1038 1040 # SOLV-203-TIP3-OH2-OT SOLV-203-TIP3-H2-HT + 850 72 1041 1042 # SOLV-204-TIP3-OH2-OT SOLV-204-TIP3-H1-HT + 851 72 1041 1043 # SOLV-204-TIP3-OH2-OT SOLV-204-TIP3-H2-HT + 852 72 1044 1045 # SOLV-205-TIP3-OH2-OT SOLV-205-TIP3-H1-HT + 853 72 1044 1046 # SOLV-205-TIP3-OH2-OT SOLV-205-TIP3-H2-HT + 854 72 1047 1048 # SOLV-206-TIP3-OH2-OT SOLV-206-TIP3-H1-HT + 855 72 1047 1049 # SOLV-206-TIP3-OH2-OT SOLV-206-TIP3-H2-HT + 856 72 1050 1051 # SOLV-207-TIP3-OH2-OT SOLV-207-TIP3-H1-HT + 857 72 1050 1052 # SOLV-207-TIP3-OH2-OT SOLV-207-TIP3-H2-HT + 858 72 1053 1054 # SOLV-208-TIP3-OH2-OT SOLV-208-TIP3-H1-HT + 859 72 1053 1055 # SOLV-208-TIP3-OH2-OT SOLV-208-TIP3-H2-HT + 860 72 1056 1057 # SOLV-209-TIP3-OH2-OT SOLV-209-TIP3-H1-HT + 861 72 1056 1058 # SOLV-209-TIP3-OH2-OT SOLV-209-TIP3-H2-HT + 862 72 1059 1060 # SOLV-210-TIP3-OH2-OT SOLV-210-TIP3-H1-HT + 863 72 1059 1061 # SOLV-210-TIP3-OH2-OT SOLV-210-TIP3-H2-HT + 864 72 1062 1063 # SOLV-211-TIP3-OH2-OT SOLV-211-TIP3-H1-HT + 865 72 1062 1064 # SOLV-211-TIP3-OH2-OT SOLV-211-TIP3-H2-HT + 866 72 1065 1066 # SOLV-212-TIP3-OH2-OT SOLV-212-TIP3-H1-HT + 867 72 1065 1067 # SOLV-212-TIP3-OH2-OT SOLV-212-TIP3-H2-HT + 868 72 1068 1069 # SOLV-213-TIP3-OH2-OT SOLV-213-TIP3-H1-HT + 869 72 1068 1070 # SOLV-213-TIP3-OH2-OT SOLV-213-TIP3-H2-HT + 870 72 1071 1072 # SOLV-214-TIP3-OH2-OT SOLV-214-TIP3-H1-HT + 871 72 1071 1073 # SOLV-214-TIP3-OH2-OT SOLV-214-TIP3-H2-HT + 872 72 1074 1075 # SOLV-215-TIP3-OH2-OT SOLV-215-TIP3-H1-HT + 873 72 1074 1076 # SOLV-215-TIP3-OH2-OT SOLV-215-TIP3-H2-HT + 874 72 1077 1078 # SOLV-216-TIP3-OH2-OT SOLV-216-TIP3-H1-HT + 875 72 1077 1079 # SOLV-216-TIP3-OH2-OT SOLV-216-TIP3-H2-HT + 876 72 1080 1081 # SOLV-217-TIP3-OH2-OT SOLV-217-TIP3-H1-HT + 877 72 1080 1082 # SOLV-217-TIP3-OH2-OT SOLV-217-TIP3-H2-HT + 878 72 1083 1084 # SOLV-218-TIP3-OH2-OT SOLV-218-TIP3-H1-HT + 879 72 1083 1085 # SOLV-218-TIP3-OH2-OT SOLV-218-TIP3-H2-HT + 880 72 1086 1087 # SOLV-219-TIP3-OH2-OT SOLV-219-TIP3-H1-HT + 881 72 1086 1088 # SOLV-219-TIP3-OH2-OT SOLV-219-TIP3-H2-HT + 882 72 1089 1090 # SOLV-220-TIP3-OH2-OT SOLV-220-TIP3-H1-HT + 883 72 1089 1091 # SOLV-220-TIP3-OH2-OT SOLV-220-TIP3-H2-HT + 884 72 1092 1093 # SOLV-221-TIP3-OH2-OT SOLV-221-TIP3-H1-HT + 885 72 1092 1094 # SOLV-221-TIP3-OH2-OT SOLV-221-TIP3-H2-HT + 886 72 1095 1096 # SOLV-222-TIP3-OH2-OT SOLV-222-TIP3-H1-HT + 887 72 1095 1097 # SOLV-222-TIP3-OH2-OT SOLV-222-TIP3-H2-HT + 888 72 1098 1099 # SOLV-223-TIP3-OH2-OT SOLV-223-TIP3-H1-HT + 889 72 1098 1100 # SOLV-223-TIP3-OH2-OT SOLV-223-TIP3-H2-HT + 890 72 1101 1102 # SOLV-224-TIP3-OH2-OT SOLV-224-TIP3-H1-HT + 891 72 1101 1103 # SOLV-224-TIP3-OH2-OT SOLV-224-TIP3-H2-HT + 892 72 1104 1105 # SOLV-225-TIP3-OH2-OT SOLV-225-TIP3-H1-HT + 893 72 1104 1106 # SOLV-225-TIP3-OH2-OT SOLV-225-TIP3-H2-HT + 894 72 1107 1108 # SOLV-226-TIP3-OH2-OT SOLV-226-TIP3-H1-HT + 895 72 1107 1109 # SOLV-226-TIP3-OH2-OT SOLV-226-TIP3-H2-HT + 896 72 1110 1111 # SOLV-227-TIP3-OH2-OT SOLV-227-TIP3-H1-HT + 897 72 1110 1112 # SOLV-227-TIP3-OH2-OT SOLV-227-TIP3-H2-HT + 898 72 1113 1114 # SOLV-228-TIP3-OH2-OT SOLV-228-TIP3-H1-HT + 899 72 1113 1115 # SOLV-228-TIP3-OH2-OT SOLV-228-TIP3-H2-HT + 900 72 1116 1117 # SOLV-229-TIP3-OH2-OT SOLV-229-TIP3-H1-HT + 901 72 1116 1118 # SOLV-229-TIP3-OH2-OT SOLV-229-TIP3-H2-HT + 902 72 1119 1120 # SOLV-230-TIP3-OH2-OT SOLV-230-TIP3-H1-HT + 903 72 1119 1121 # SOLV-230-TIP3-OH2-OT SOLV-230-TIP3-H2-HT + 904 72 1122 1123 # SOLV-231-TIP3-OH2-OT SOLV-231-TIP3-H1-HT + 905 72 1122 1124 # SOLV-231-TIP3-OH2-OT SOLV-231-TIP3-H2-HT + 906 72 1125 1126 # SOLV-232-TIP3-OH2-OT SOLV-232-TIP3-H1-HT + 907 72 1125 1127 # SOLV-232-TIP3-OH2-OT SOLV-232-TIP3-H2-HT + 908 72 1128 1129 # SOLV-233-TIP3-OH2-OT SOLV-233-TIP3-H1-HT + 909 72 1128 1130 # SOLV-233-TIP3-OH2-OT SOLV-233-TIP3-H2-HT + 910 72 1131 1132 # SOLV-234-TIP3-OH2-OT SOLV-234-TIP3-H1-HT + 911 72 1131 1133 # SOLV-234-TIP3-OH2-OT SOLV-234-TIP3-H2-HT + 912 72 1134 1135 # SOLV-235-TIP3-OH2-OT SOLV-235-TIP3-H1-HT + 913 72 1134 1136 # SOLV-235-TIP3-OH2-OT SOLV-235-TIP3-H2-HT + 914 72 1137 1138 # SOLV-236-TIP3-OH2-OT SOLV-236-TIP3-H1-HT + 915 72 1137 1139 # SOLV-236-TIP3-OH2-OT SOLV-236-TIP3-H2-HT + 916 72 1140 1141 # SOLV-237-TIP3-OH2-OT SOLV-237-TIP3-H1-HT + 917 72 1140 1142 # SOLV-237-TIP3-OH2-OT SOLV-237-TIP3-H2-HT + 918 72 1143 1144 # SOLV-238-TIP3-OH2-OT SOLV-238-TIP3-H1-HT + 919 72 1143 1145 # SOLV-238-TIP3-OH2-OT SOLV-238-TIP3-H2-HT + 920 72 1146 1147 # SOLV-239-TIP3-OH2-OT SOLV-239-TIP3-H1-HT + 921 72 1146 1148 # SOLV-239-TIP3-OH2-OT SOLV-239-TIP3-H2-HT + 922 72 1149 1150 # SOLV-240-TIP3-OH2-OT SOLV-240-TIP3-H1-HT + 923 72 1149 1151 # SOLV-240-TIP3-OH2-OT SOLV-240-TIP3-H2-HT + 924 72 1152 1153 # SOLV-241-TIP3-OH2-OT SOLV-241-TIP3-H1-HT + 925 72 1152 1154 # SOLV-241-TIP3-OH2-OT SOLV-241-TIP3-H2-HT + 926 72 1155 1156 # SOLV-242-TIP3-OH2-OT SOLV-242-TIP3-H1-HT + 927 72 1155 1157 # SOLV-242-TIP3-OH2-OT SOLV-242-TIP3-H2-HT + 928 72 1158 1159 # SOLV-243-TIP3-OH2-OT SOLV-243-TIP3-H1-HT + 929 72 1158 1160 # SOLV-243-TIP3-OH2-OT SOLV-243-TIP3-H2-HT + 930 72 1161 1162 # SOLV-244-TIP3-OH2-OT SOLV-244-TIP3-H1-HT + 931 72 1161 1163 # SOLV-244-TIP3-OH2-OT SOLV-244-TIP3-H2-HT + 932 72 1164 1165 # SOLV-245-TIP3-OH2-OT SOLV-245-TIP3-H1-HT + 933 72 1164 1166 # SOLV-245-TIP3-OH2-OT SOLV-245-TIP3-H2-HT + 934 72 1167 1168 # SOLV-246-TIP3-OH2-OT SOLV-246-TIP3-H1-HT + 935 72 1167 1169 # SOLV-246-TIP3-OH2-OT SOLV-246-TIP3-H2-HT + 936 72 1170 1171 # SOLV-247-TIP3-OH2-OT SOLV-247-TIP3-H1-HT + 937 72 1170 1172 # SOLV-247-TIP3-OH2-OT SOLV-247-TIP3-H2-HT + 938 72 1173 1174 # SOLV-248-TIP3-OH2-OT SOLV-248-TIP3-H1-HT + 939 72 1173 1175 # SOLV-248-TIP3-OH2-OT SOLV-248-TIP3-H2-HT + 940 72 1176 1177 # SOLV-249-TIP3-OH2-OT SOLV-249-TIP3-H1-HT + 941 72 1176 1178 # SOLV-249-TIP3-OH2-OT SOLV-249-TIP3-H2-HT + 942 72 1179 1180 # SOLV-250-TIP3-OH2-OT SOLV-250-TIP3-H1-HT + 943 72 1179 1181 # SOLV-250-TIP3-OH2-OT SOLV-250-TIP3-H2-HT + 944 72 1182 1183 # SOLV-251-TIP3-OH2-OT SOLV-251-TIP3-H1-HT + 945 72 1182 1184 # SOLV-251-TIP3-OH2-OT SOLV-251-TIP3-H2-HT + 946 72 1185 1186 # SOLV-252-TIP3-OH2-OT SOLV-252-TIP3-H1-HT + 947 72 1185 1187 # SOLV-252-TIP3-OH2-OT SOLV-252-TIP3-H2-HT + 948 72 1188 1189 # SOLV-253-TIP3-OH2-OT SOLV-253-TIP3-H1-HT + 949 72 1188 1190 # SOLV-253-TIP3-OH2-OT SOLV-253-TIP3-H2-HT + 950 72 1191 1192 # SOLV-254-TIP3-OH2-OT SOLV-254-TIP3-H1-HT + 951 72 1191 1193 # SOLV-254-TIP3-OH2-OT SOLV-254-TIP3-H2-HT + 952 72 1194 1195 # SOLV-255-TIP3-OH2-OT SOLV-255-TIP3-H1-HT + 953 72 1194 1196 # SOLV-255-TIP3-OH2-OT SOLV-255-TIP3-H2-HT + 954 72 1197 1198 # SOLV-256-TIP3-OH2-OT SOLV-256-TIP3-H1-HT + 955 72 1197 1199 # SOLV-256-TIP3-OH2-OT SOLV-256-TIP3-H2-HT + 956 72 1200 1201 # SOLV-257-TIP3-OH2-OT SOLV-257-TIP3-H1-HT + 957 72 1200 1202 # SOLV-257-TIP3-OH2-OT SOLV-257-TIP3-H2-HT + 958 72 1203 1204 # SOLV-258-TIP3-OH2-OT SOLV-258-TIP3-H1-HT + 959 72 1203 1205 # SOLV-258-TIP3-OH2-OT SOLV-258-TIP3-H2-HT + 960 72 1206 1207 # SOLV-259-TIP3-OH2-OT SOLV-259-TIP3-H1-HT + 961 72 1206 1208 # SOLV-259-TIP3-OH2-OT SOLV-259-TIP3-H2-HT + 962 72 1209 1210 # SOLV-260-TIP3-OH2-OT SOLV-260-TIP3-H1-HT + 963 72 1209 1211 # SOLV-260-TIP3-OH2-OT SOLV-260-TIP3-H2-HT + 964 72 1212 1213 # SOLV-261-TIP3-OH2-OT SOLV-261-TIP3-H1-HT + 965 72 1212 1214 # SOLV-261-TIP3-OH2-OT SOLV-261-TIP3-H2-HT + 966 72 1215 1216 # SOLV-262-TIP3-OH2-OT SOLV-262-TIP3-H1-HT + 967 72 1215 1217 # SOLV-262-TIP3-OH2-OT SOLV-262-TIP3-H2-HT + 968 72 1218 1219 # SOLV-263-TIP3-OH2-OT SOLV-263-TIP3-H1-HT + 969 72 1218 1220 # SOLV-263-TIP3-OH2-OT SOLV-263-TIP3-H2-HT + 970 72 1221 1222 # SOLV-264-TIP3-OH2-OT SOLV-264-TIP3-H1-HT + 971 72 1221 1223 # SOLV-264-TIP3-OH2-OT SOLV-264-TIP3-H2-HT + 972 72 1224 1225 # SOLV-265-TIP3-OH2-OT SOLV-265-TIP3-H1-HT + 973 72 1224 1226 # SOLV-265-TIP3-OH2-OT SOLV-265-TIP3-H2-HT + 974 72 1227 1228 # SOLV-266-TIP3-OH2-OT SOLV-266-TIP3-H1-HT + 975 72 1227 1229 # SOLV-266-TIP3-OH2-OT SOLV-266-TIP3-H2-HT + 976 72 1230 1231 # SOLV-267-TIP3-OH2-OT SOLV-267-TIP3-H1-HT + 977 72 1230 1232 # SOLV-267-TIP3-OH2-OT SOLV-267-TIP3-H2-HT + 978 72 1233 1234 # SOLV-268-TIP3-OH2-OT SOLV-268-TIP3-H1-HT + 979 72 1233 1235 # SOLV-268-TIP3-OH2-OT SOLV-268-TIP3-H2-HT + 980 72 1236 1237 # SOLV-269-TIP3-OH2-OT SOLV-269-TIP3-H1-HT + 981 72 1236 1238 # SOLV-269-TIP3-OH2-OT SOLV-269-TIP3-H2-HT + 982 72 1239 1240 # SOLV-270-TIP3-OH2-OT SOLV-270-TIP3-H1-HT + 983 72 1239 1241 # SOLV-270-TIP3-OH2-OT SOLV-270-TIP3-H2-HT + 984 72 1242 1243 # SOLV-271-TIP3-OH2-OT SOLV-271-TIP3-H1-HT + 985 72 1242 1244 # SOLV-271-TIP3-OH2-OT SOLV-271-TIP3-H2-HT + 986 72 1245 1246 # SOLV-272-TIP3-OH2-OT SOLV-272-TIP3-H1-HT + 987 72 1245 1247 # SOLV-272-TIP3-OH2-OT SOLV-272-TIP3-H2-HT + 988 72 1248 1249 # SOLV-273-TIP3-OH2-OT SOLV-273-TIP3-H1-HT + 989 72 1248 1250 # SOLV-273-TIP3-OH2-OT SOLV-273-TIP3-H2-HT + 990 72 1251 1252 # SOLV-274-TIP3-OH2-OT SOLV-274-TIP3-H1-HT + 991 72 1251 1253 # SOLV-274-TIP3-OH2-OT SOLV-274-TIP3-H2-HT + 992 72 1254 1255 # SOLV-275-TIP3-OH2-OT SOLV-275-TIP3-H1-HT + 993 72 1254 1256 # SOLV-275-TIP3-OH2-OT SOLV-275-TIP3-H2-HT + 994 72 1257 1258 # SOLV-276-TIP3-OH2-OT SOLV-276-TIP3-H1-HT + 995 72 1257 1259 # SOLV-276-TIP3-OH2-OT SOLV-276-TIP3-H2-HT + 996 72 1260 1261 # SOLV-277-TIP3-OH2-OT SOLV-277-TIP3-H1-HT + 997 72 1260 1262 # SOLV-277-TIP3-OH2-OT SOLV-277-TIP3-H2-HT + 998 72 1263 1264 # SOLV-278-TIP3-OH2-OT SOLV-278-TIP3-H1-HT + 999 72 1263 1265 # SOLV-278-TIP3-OH2-OT SOLV-278-TIP3-H2-HT + 1000 72 1266 1267 # SOLV-279-TIP3-OH2-OT SOLV-279-TIP3-H1-HT + 1001 72 1266 1268 # SOLV-279-TIP3-OH2-OT SOLV-279-TIP3-H2-HT + 1002 72 1269 1270 # SOLV-280-TIP3-OH2-OT SOLV-280-TIP3-H1-HT + 1003 72 1269 1271 # SOLV-280-TIP3-OH2-OT SOLV-280-TIP3-H2-HT + 1004 72 1272 1273 # SOLV-281-TIP3-OH2-OT SOLV-281-TIP3-H1-HT + 1005 72 1272 1274 # SOLV-281-TIP3-OH2-OT SOLV-281-TIP3-H2-HT + 1006 72 1275 1276 # SOLV-282-TIP3-OH2-OT SOLV-282-TIP3-H1-HT + 1007 72 1275 1277 # SOLV-282-TIP3-OH2-OT SOLV-282-TIP3-H2-HT + 1008 72 1278 1279 # SOLV-283-TIP3-OH2-OT SOLV-283-TIP3-H1-HT + 1009 72 1278 1280 # SOLV-283-TIP3-OH2-OT SOLV-283-TIP3-H2-HT + 1010 72 1281 1282 # SOLV-284-TIP3-OH2-OT SOLV-284-TIP3-H1-HT + 1011 72 1281 1283 # SOLV-284-TIP3-OH2-OT SOLV-284-TIP3-H2-HT + 1012 72 1284 1285 # SOLV-285-TIP3-OH2-OT SOLV-285-TIP3-H1-HT + 1013 72 1284 1286 # SOLV-285-TIP3-OH2-OT SOLV-285-TIP3-H2-HT + 1014 72 1287 1288 # SOLV-286-TIP3-OH2-OT SOLV-286-TIP3-H1-HT + 1015 72 1287 1289 # SOLV-286-TIP3-OH2-OT SOLV-286-TIP3-H2-HT + 1016 72 1290 1291 # SOLV-287-TIP3-OH2-OT SOLV-287-TIP3-H1-HT + 1017 72 1290 1292 # SOLV-287-TIP3-OH2-OT SOLV-287-TIP3-H2-HT + 1018 72 1293 1294 # SOLV-288-TIP3-OH2-OT SOLV-288-TIP3-H1-HT + 1019 72 1293 1295 # SOLV-288-TIP3-OH2-OT SOLV-288-TIP3-H2-HT + 1020 72 1296 1297 # SOLV-289-TIP3-OH2-OT SOLV-289-TIP3-H1-HT + 1021 72 1296 1298 # SOLV-289-TIP3-OH2-OT SOLV-289-TIP3-H2-HT + 1022 72 1299 1300 # SOLV-290-TIP3-OH2-OT SOLV-290-TIP3-H1-HT + 1023 72 1299 1301 # SOLV-290-TIP3-OH2-OT SOLV-290-TIP3-H2-HT + 1024 72 1302 1303 # SOLV-291-TIP3-OH2-OT SOLV-291-TIP3-H1-HT + 1025 72 1302 1304 # SOLV-291-TIP3-OH2-OT SOLV-291-TIP3-H2-HT + 1026 72 1305 1306 # SOLV-292-TIP3-OH2-OT SOLV-292-TIP3-H1-HT + 1027 72 1305 1307 # SOLV-292-TIP3-OH2-OT SOLV-292-TIP3-H2-HT + 1028 72 1308 1309 # SOLV-293-TIP3-OH2-OT SOLV-293-TIP3-H1-HT + 1029 72 1308 1310 # SOLV-293-TIP3-OH2-OT SOLV-293-TIP3-H2-HT + 1030 72 1311 1312 # SOLV-294-TIP3-OH2-OT SOLV-294-TIP3-H1-HT + 1031 72 1311 1313 # SOLV-294-TIP3-OH2-OT SOLV-294-TIP3-H2-HT + 1032 72 1314 1315 # SOLV-295-TIP3-OH2-OT SOLV-295-TIP3-H1-HT + 1033 72 1314 1316 # SOLV-295-TIP3-OH2-OT SOLV-295-TIP3-H2-HT + 1034 72 1317 1318 # SOLV-296-TIP3-OH2-OT SOLV-296-TIP3-H1-HT + 1035 72 1317 1319 # SOLV-296-TIP3-OH2-OT SOLV-296-TIP3-H2-HT + 1036 72 1320 1321 # SOLV-297-TIP3-OH2-OT SOLV-297-TIP3-H1-HT + 1037 72 1320 1322 # SOLV-297-TIP3-OH2-OT SOLV-297-TIP3-H2-HT + 1038 72 1323 1324 # SOLV-298-TIP3-OH2-OT SOLV-298-TIP3-H1-HT + 1039 72 1323 1325 # SOLV-298-TIP3-OH2-OT SOLV-298-TIP3-H2-HT + 1040 72 1326 1327 # SOLV-299-TIP3-OH2-OT SOLV-299-TIP3-H1-HT + 1041 72 1326 1328 # SOLV-299-TIP3-OH2-OT SOLV-299-TIP3-H2-HT + 1042 72 1329 1330 # SOLV-300-TIP3-OH2-OT SOLV-300-TIP3-H1-HT + 1043 72 1329 1331 # SOLV-300-TIP3-OH2-OT SOLV-300-TIP3-H2-HT + 1044 72 1332 1333 # SOLV-301-TIP3-OH2-OT SOLV-301-TIP3-H1-HT + 1045 72 1332 1334 # SOLV-301-TIP3-OH2-OT SOLV-301-TIP3-H2-HT + 1046 72 1335 1336 # SOLV-302-TIP3-OH2-OT SOLV-302-TIP3-H1-HT + 1047 72 1335 1337 # SOLV-302-TIP3-OH2-OT SOLV-302-TIP3-H2-HT + 1048 72 1338 1339 # SOLV-303-TIP3-OH2-OT SOLV-303-TIP3-H1-HT + 1049 72 1338 1340 # SOLV-303-TIP3-OH2-OT SOLV-303-TIP3-H2-HT + 1050 72 1341 1342 # SOLV-304-TIP3-OH2-OT SOLV-304-TIP3-H1-HT + 1051 72 1341 1343 # SOLV-304-TIP3-OH2-OT SOLV-304-TIP3-H2-HT + 1052 72 1344 1345 # SOLV-305-TIP3-OH2-OT SOLV-305-TIP3-H1-HT + 1053 72 1344 1346 # SOLV-305-TIP3-OH2-OT SOLV-305-TIP3-H2-HT + 1054 72 1347 1348 # SOLV-306-TIP3-OH2-OT SOLV-306-TIP3-H1-HT + 1055 72 1347 1349 # SOLV-306-TIP3-OH2-OT SOLV-306-TIP3-H2-HT + 1056 72 1350 1351 # SOLV-307-TIP3-OH2-OT SOLV-307-TIP3-H1-HT + 1057 72 1350 1352 # SOLV-307-TIP3-OH2-OT SOLV-307-TIP3-H2-HT + 1058 72 1353 1354 # SOLV-308-TIP3-OH2-OT SOLV-308-TIP3-H1-HT + 1059 72 1353 1355 # SOLV-308-TIP3-OH2-OT SOLV-308-TIP3-H2-HT + 1060 72 1356 1357 # SOLV-309-TIP3-OH2-OT SOLV-309-TIP3-H1-HT + 1061 72 1356 1358 # SOLV-309-TIP3-OH2-OT SOLV-309-TIP3-H2-HT + 1062 72 1359 1360 # SOLV-310-TIP3-OH2-OT SOLV-310-TIP3-H1-HT + 1063 72 1359 1361 # SOLV-310-TIP3-OH2-OT SOLV-310-TIP3-H2-HT + 1064 72 1362 1363 # SOLV-311-TIP3-OH2-OT SOLV-311-TIP3-H1-HT + 1065 72 1362 1364 # SOLV-311-TIP3-OH2-OT SOLV-311-TIP3-H2-HT + 1066 72 1365 1366 # SOLV-312-TIP3-OH2-OT SOLV-312-TIP3-H1-HT + 1067 72 1365 1367 # SOLV-312-TIP3-OH2-OT SOLV-312-TIP3-H2-HT + 1068 72 1368 1369 # SOLV-313-TIP3-OH2-OT SOLV-313-TIP3-H1-HT + 1069 72 1368 1370 # SOLV-313-TIP3-OH2-OT SOLV-313-TIP3-H2-HT + 1070 72 1371 1372 # SOLV-314-TIP3-OH2-OT SOLV-314-TIP3-H1-HT + 1071 72 1371 1373 # SOLV-314-TIP3-OH2-OT SOLV-314-TIP3-H2-HT + 1072 72 1374 1375 # SOLV-315-TIP3-OH2-OT SOLV-315-TIP3-H1-HT + 1073 72 1374 1376 # SOLV-315-TIP3-OH2-OT SOLV-315-TIP3-H2-HT + 1074 72 1377 1378 # SOLV-316-TIP3-OH2-OT SOLV-316-TIP3-H1-HT + 1075 72 1377 1379 # SOLV-316-TIP3-OH2-OT SOLV-316-TIP3-H2-HT + 1076 72 1380 1381 # SOLV-317-TIP3-OH2-OT SOLV-317-TIP3-H1-HT + 1077 72 1380 1382 # SOLV-317-TIP3-OH2-OT SOLV-317-TIP3-H2-HT + 1078 72 1383 1384 # SOLV-318-TIP3-OH2-OT SOLV-318-TIP3-H1-HT + 1079 72 1383 1385 # SOLV-318-TIP3-OH2-OT SOLV-318-TIP3-H2-HT + 1080 72 1386 1387 # SOLV-319-TIP3-OH2-OT SOLV-319-TIP3-H1-HT + 1081 72 1386 1388 # SOLV-319-TIP3-OH2-OT SOLV-319-TIP3-H2-HT + 1082 72 1389 1390 # SOLV-320-TIP3-OH2-OT SOLV-320-TIP3-H1-HT + 1083 72 1389 1391 # SOLV-320-TIP3-OH2-OT SOLV-320-TIP3-H2-HT + 1084 72 1392 1393 # SOLV-321-TIP3-OH2-OT SOLV-321-TIP3-H1-HT + 1085 72 1392 1394 # SOLV-321-TIP3-OH2-OT SOLV-321-TIP3-H2-HT + 1086 72 1395 1396 # SOLV-322-TIP3-OH2-OT SOLV-322-TIP3-H1-HT + 1087 72 1395 1397 # SOLV-322-TIP3-OH2-OT SOLV-322-TIP3-H2-HT + 1088 72 1398 1399 # SOLV-323-TIP3-OH2-OT SOLV-323-TIP3-H1-HT + 1089 72 1398 1400 # SOLV-323-TIP3-OH2-OT SOLV-323-TIP3-H2-HT + 1090 72 1401 1402 # SOLV-324-TIP3-OH2-OT SOLV-324-TIP3-H1-HT + 1091 72 1401 1403 # SOLV-324-TIP3-OH2-OT SOLV-324-TIP3-H2-HT + 1092 72 1404 1405 # SOLV-325-TIP3-OH2-OT SOLV-325-TIP3-H1-HT + 1093 72 1404 1406 # SOLV-325-TIP3-OH2-OT SOLV-325-TIP3-H2-HT + 1094 72 1407 1408 # SOLV-326-TIP3-OH2-OT SOLV-326-TIP3-H1-HT + 1095 72 1407 1409 # SOLV-326-TIP3-OH2-OT SOLV-326-TIP3-H2-HT + 1096 72 1410 1411 # SOLV-327-TIP3-OH2-OT SOLV-327-TIP3-H1-HT + 1097 72 1410 1412 # SOLV-327-TIP3-OH2-OT SOLV-327-TIP3-H2-HT + 1098 72 1413 1414 # SOLV-328-TIP3-OH2-OT SOLV-328-TIP3-H1-HT + 1099 72 1413 1415 # SOLV-328-TIP3-OH2-OT SOLV-328-TIP3-H2-HT + 1100 72 1416 1417 # SOLV-329-TIP3-OH2-OT SOLV-329-TIP3-H1-HT + 1101 72 1416 1418 # SOLV-329-TIP3-OH2-OT SOLV-329-TIP3-H2-HT + 1102 72 1419 1420 # SOLV-330-TIP3-OH2-OT SOLV-330-TIP3-H1-HT + 1103 72 1419 1421 # SOLV-330-TIP3-OH2-OT SOLV-330-TIP3-H2-HT + 1104 72 1422 1423 # SOLV-331-TIP3-OH2-OT SOLV-331-TIP3-H1-HT + 1105 72 1422 1424 # SOLV-331-TIP3-OH2-OT SOLV-331-TIP3-H2-HT + 1106 72 1425 1426 # SOLV-332-TIP3-OH2-OT SOLV-332-TIP3-H1-HT + 1107 72 1425 1427 # SOLV-332-TIP3-OH2-OT SOLV-332-TIP3-H2-HT + 1108 72 1428 1429 # SOLV-333-TIP3-OH2-OT SOLV-333-TIP3-H1-HT + 1109 72 1428 1430 # SOLV-333-TIP3-OH2-OT SOLV-333-TIP3-H2-HT + 1110 72 1431 1432 # SOLV-334-TIP3-OH2-OT SOLV-334-TIP3-H1-HT + 1111 72 1431 1433 # SOLV-334-TIP3-OH2-OT SOLV-334-TIP3-H2-HT + 1112 72 1434 1435 # SOLV-335-TIP3-OH2-OT SOLV-335-TIP3-H1-HT + 1113 72 1434 1436 # SOLV-335-TIP3-OH2-OT SOLV-335-TIP3-H2-HT + 1114 72 1437 1438 # SOLV-336-TIP3-OH2-OT SOLV-336-TIP3-H1-HT + 1115 72 1437 1439 # SOLV-336-TIP3-OH2-OT SOLV-336-TIP3-H2-HT + 1116 72 1440 1441 # SOLV-337-TIP3-OH2-OT SOLV-337-TIP3-H1-HT + 1117 72 1440 1442 # SOLV-337-TIP3-OH2-OT SOLV-337-TIP3-H2-HT + 1118 72 1443 1444 # SOLV-338-TIP3-OH2-OT SOLV-338-TIP3-H1-HT + 1119 72 1443 1445 # SOLV-338-TIP3-OH2-OT SOLV-338-TIP3-H2-HT + 1120 72 1446 1447 # SOLV-339-TIP3-OH2-OT SOLV-339-TIP3-H1-HT + 1121 72 1446 1448 # SOLV-339-TIP3-OH2-OT SOLV-339-TIP3-H2-HT + 1122 72 1449 1450 # SOLV-340-TIP3-OH2-OT SOLV-340-TIP3-H1-HT + 1123 72 1449 1451 # SOLV-340-TIP3-OH2-OT SOLV-340-TIP3-H2-HT + 1124 72 1452 1453 # SOLV-341-TIP3-OH2-OT SOLV-341-TIP3-H1-HT + 1125 72 1452 1454 # SOLV-341-TIP3-OH2-OT SOLV-341-TIP3-H2-HT + 1126 72 1455 1456 # SOLV-342-TIP3-OH2-OT SOLV-342-TIP3-H1-HT + 1127 72 1455 1457 # SOLV-342-TIP3-OH2-OT SOLV-342-TIP3-H2-HT + 1128 72 1458 1459 # SOLV-343-TIP3-OH2-OT SOLV-343-TIP3-H1-HT + 1129 72 1458 1460 # SOLV-343-TIP3-OH2-OT SOLV-343-TIP3-H2-HT + 1130 72 1461 1462 # SOLV-344-TIP3-OH2-OT SOLV-344-TIP3-H1-HT + 1131 72 1461 1463 # SOLV-344-TIP3-OH2-OT SOLV-344-TIP3-H2-HT + 1132 72 1464 1465 # SOLV-345-TIP3-OH2-OT SOLV-345-TIP3-H1-HT + 1133 72 1464 1466 # SOLV-345-TIP3-OH2-OT SOLV-345-TIP3-H2-HT + 1134 72 1467 1468 # SOLV-346-TIP3-OH2-OT SOLV-346-TIP3-H1-HT + 1135 72 1467 1469 # SOLV-346-TIP3-OH2-OT SOLV-346-TIP3-H2-HT + 1136 72 1470 1471 # SOLV-347-TIP3-OH2-OT SOLV-347-TIP3-H1-HT + 1137 72 1470 1472 # SOLV-347-TIP3-OH2-OT SOLV-347-TIP3-H2-HT + 1138 72 1473 1474 # SOLV-348-TIP3-OH2-OT SOLV-348-TIP3-H1-HT + 1139 72 1473 1475 # SOLV-348-TIP3-OH2-OT SOLV-348-TIP3-H2-HT + 1140 72 1476 1477 # SOLV-349-TIP3-OH2-OT SOLV-349-TIP3-H1-HT + 1141 72 1476 1478 # SOLV-349-TIP3-OH2-OT SOLV-349-TIP3-H2-HT + 1142 72 1479 1480 # SOLV-350-TIP3-OH2-OT SOLV-350-TIP3-H1-HT + 1143 72 1479 1481 # SOLV-350-TIP3-OH2-OT SOLV-350-TIP3-H2-HT + 1144 72 1482 1483 # SOLV-351-TIP3-OH2-OT SOLV-351-TIP3-H1-HT + 1145 72 1482 1484 # SOLV-351-TIP3-OH2-OT SOLV-351-TIP3-H2-HT + 1146 72 1485 1486 # SOLV-352-TIP3-OH2-OT SOLV-352-TIP3-H1-HT + 1147 72 1485 1487 # SOLV-352-TIP3-OH2-OT SOLV-352-TIP3-H2-HT + 1148 72 1488 1489 # SOLV-353-TIP3-OH2-OT SOLV-353-TIP3-H1-HT + 1149 72 1488 1490 # SOLV-353-TIP3-OH2-OT SOLV-353-TIP3-H2-HT + 1150 72 1491 1492 # SOLV-354-TIP3-OH2-OT SOLV-354-TIP3-H1-HT + 1151 72 1491 1493 # SOLV-354-TIP3-OH2-OT SOLV-354-TIP3-H2-HT + 1152 72 1494 1495 # SOLV-355-TIP3-OH2-OT SOLV-355-TIP3-H1-HT + 1153 72 1494 1496 # SOLV-355-TIP3-OH2-OT SOLV-355-TIP3-H2-HT + 1154 72 1497 1498 # SOLV-356-TIP3-OH2-OT SOLV-356-TIP3-H1-HT + 1155 72 1497 1499 # SOLV-356-TIP3-OH2-OT SOLV-356-TIP3-H2-HT + 1156 72 1500 1501 # SOLV-357-TIP3-OH2-OT SOLV-357-TIP3-H1-HT + 1157 72 1500 1502 # SOLV-357-TIP3-OH2-OT SOLV-357-TIP3-H2-HT + 1158 72 1503 1504 # SOLV-358-TIP3-OH2-OT SOLV-358-TIP3-H1-HT + 1159 72 1503 1505 # SOLV-358-TIP3-OH2-OT SOLV-358-TIP3-H2-HT + 1160 72 1506 1507 # SOLV-359-TIP3-OH2-OT SOLV-359-TIP3-H1-HT + 1161 72 1506 1508 # SOLV-359-TIP3-OH2-OT SOLV-359-TIP3-H2-HT + 1162 72 1509 1510 # SOLV-360-TIP3-OH2-OT SOLV-360-TIP3-H1-HT + 1163 72 1509 1511 # SOLV-360-TIP3-OH2-OT SOLV-360-TIP3-H2-HT + 1164 72 1512 1513 # SOLV-361-TIP3-OH2-OT SOLV-361-TIP3-H1-HT + 1165 72 1512 1514 # SOLV-361-TIP3-OH2-OT SOLV-361-TIP3-H2-HT + 1166 72 1515 1516 # SOLV-362-TIP3-OH2-OT SOLV-362-TIP3-H1-HT + 1167 72 1515 1517 # SOLV-362-TIP3-OH2-OT SOLV-362-TIP3-H2-HT + 1168 72 1518 1519 # SOLV-363-TIP3-OH2-OT SOLV-363-TIP3-H1-HT + 1169 72 1518 1520 # SOLV-363-TIP3-OH2-OT SOLV-363-TIP3-H2-HT + 1170 72 1521 1522 # SOLV-364-TIP3-OH2-OT SOLV-364-TIP3-H1-HT + 1171 72 1521 1523 # SOLV-364-TIP3-OH2-OT SOLV-364-TIP3-H2-HT + 1172 72 1524 1525 # SOLV-365-TIP3-OH2-OT SOLV-365-TIP3-H1-HT + 1173 72 1524 1526 # SOLV-365-TIP3-OH2-OT SOLV-365-TIP3-H2-HT + 1174 72 1527 1528 # SOLV-366-TIP3-OH2-OT SOLV-366-TIP3-H1-HT + 1175 72 1527 1529 # SOLV-366-TIP3-OH2-OT SOLV-366-TIP3-H2-HT + 1176 72 1530 1531 # SOLV-367-TIP3-OH2-OT SOLV-367-TIP3-H1-HT + 1177 72 1530 1532 # SOLV-367-TIP3-OH2-OT SOLV-367-TIP3-H2-HT + 1178 72 1533 1534 # SOLV-368-TIP3-OH2-OT SOLV-368-TIP3-H1-HT + 1179 72 1533 1535 # SOLV-368-TIP3-OH2-OT SOLV-368-TIP3-H2-HT + 1180 72 1536 1537 # SOLV-369-TIP3-OH2-OT SOLV-369-TIP3-H1-HT + 1181 72 1536 1538 # SOLV-369-TIP3-OH2-OT SOLV-369-TIP3-H2-HT + 1182 72 1539 1540 # SOLV-370-TIP3-OH2-OT SOLV-370-TIP3-H1-HT + 1183 72 1539 1541 # SOLV-370-TIP3-OH2-OT SOLV-370-TIP3-H2-HT + 1184 72 1542 1543 # SOLV-371-TIP3-OH2-OT SOLV-371-TIP3-H1-HT + 1185 72 1542 1544 # SOLV-371-TIP3-OH2-OT SOLV-371-TIP3-H2-HT + 1186 72 1545 1546 # SOLV-372-TIP3-OH2-OT SOLV-372-TIP3-H1-HT + 1187 72 1545 1547 # SOLV-372-TIP3-OH2-OT SOLV-372-TIP3-H2-HT + 1188 72 1548 1549 # SOLV-373-TIP3-OH2-OT SOLV-373-TIP3-H1-HT + 1189 72 1548 1550 # SOLV-373-TIP3-OH2-OT SOLV-373-TIP3-H2-HT + 1190 72 1551 1552 # SOLV-374-TIP3-OH2-OT SOLV-374-TIP3-H1-HT + 1191 72 1551 1553 # SOLV-374-TIP3-OH2-OT SOLV-374-TIP3-H2-HT + 1192 72 1554 1555 # SOLV-375-TIP3-OH2-OT SOLV-375-TIP3-H1-HT + 1193 72 1554 1556 # SOLV-375-TIP3-OH2-OT SOLV-375-TIP3-H2-HT + 1194 72 1557 1558 # SOLV-376-TIP3-OH2-OT SOLV-376-TIP3-H1-HT + 1195 72 1557 1559 # SOLV-376-TIP3-OH2-OT SOLV-376-TIP3-H2-HT + 1196 72 1560 1561 # SOLV-377-TIP3-OH2-OT SOLV-377-TIP3-H1-HT + 1197 72 1560 1562 # SOLV-377-TIP3-OH2-OT SOLV-377-TIP3-H2-HT + 1198 72 1563 1564 # SOLV-378-TIP3-OH2-OT SOLV-378-TIP3-H1-HT + 1199 72 1563 1565 # SOLV-378-TIP3-OH2-OT SOLV-378-TIP3-H2-HT + 1200 72 1566 1567 # SOLV-379-TIP3-OH2-OT SOLV-379-TIP3-H1-HT + 1201 72 1566 1568 # SOLV-379-TIP3-OH2-OT SOLV-379-TIP3-H2-HT + 1202 72 1569 1570 # SOLV-380-TIP3-OH2-OT SOLV-380-TIP3-H1-HT + 1203 72 1569 1571 # SOLV-380-TIP3-OH2-OT SOLV-380-TIP3-H2-HT + 1204 72 1572 1573 # SOLV-381-TIP3-OH2-OT SOLV-381-TIP3-H1-HT + 1205 72 1572 1574 # SOLV-381-TIP3-OH2-OT SOLV-381-TIP3-H2-HT + 1206 72 1575 1576 # SOLV-382-TIP3-OH2-OT SOLV-382-TIP3-H1-HT + 1207 72 1575 1577 # SOLV-382-TIP3-OH2-OT SOLV-382-TIP3-H2-HT + 1208 72 1578 1579 # SOLV-383-TIP3-OH2-OT SOLV-383-TIP3-H1-HT + 1209 72 1578 1580 # SOLV-383-TIP3-OH2-OT SOLV-383-TIP3-H2-HT + 1210 72 1581 1582 # SOLV-384-TIP3-OH2-OT SOLV-384-TIP3-H1-HT + 1211 72 1581 1583 # SOLV-384-TIP3-OH2-OT SOLV-384-TIP3-H2-HT + 1212 72 1584 1585 # SOLV-385-TIP3-OH2-OT SOLV-385-TIP3-H1-HT + 1213 72 1584 1586 # SOLV-385-TIP3-OH2-OT SOLV-385-TIP3-H2-HT + 1214 72 1587 1588 # SOLV-386-TIP3-OH2-OT SOLV-386-TIP3-H1-HT + 1215 72 1587 1589 # SOLV-386-TIP3-OH2-OT SOLV-386-TIP3-H2-HT + 1216 72 1590 1591 # SOLV-387-TIP3-OH2-OT SOLV-387-TIP3-H1-HT + 1217 72 1590 1592 # SOLV-387-TIP3-OH2-OT SOLV-387-TIP3-H2-HT + 1218 72 1593 1594 # SOLV-388-TIP3-OH2-OT SOLV-388-TIP3-H1-HT + 1219 72 1593 1595 # SOLV-388-TIP3-OH2-OT SOLV-388-TIP3-H2-HT + 1220 72 1596 1597 # SOLV-389-TIP3-OH2-OT SOLV-389-TIP3-H1-HT + 1221 72 1596 1598 # SOLV-389-TIP3-OH2-OT SOLV-389-TIP3-H2-HT + 1222 72 1599 1600 # SOLV-390-TIP3-OH2-OT SOLV-390-TIP3-H1-HT + 1223 72 1599 1601 # SOLV-390-TIP3-OH2-OT SOLV-390-TIP3-H2-HT + 1224 72 1602 1603 # SOLV-391-TIP3-OH2-OT SOLV-391-TIP3-H1-HT + 1225 72 1602 1604 # SOLV-391-TIP3-OH2-OT SOLV-391-TIP3-H2-HT + 1226 72 1605 1606 # SOLV-392-TIP3-OH2-OT SOLV-392-TIP3-H1-HT + 1227 72 1605 1607 # SOLV-392-TIP3-OH2-OT SOLV-392-TIP3-H2-HT + 1228 72 1608 1609 # SOLV-393-TIP3-OH2-OT SOLV-393-TIP3-H1-HT + 1229 72 1608 1610 # SOLV-393-TIP3-OH2-OT SOLV-393-TIP3-H2-HT + 1230 72 1611 1612 # SOLV-394-TIP3-OH2-OT SOLV-394-TIP3-H1-HT + 1231 72 1611 1613 # SOLV-394-TIP3-OH2-OT SOLV-394-TIP3-H2-HT + 1232 72 1614 1615 # SOLV-395-TIP3-OH2-OT SOLV-395-TIP3-H1-HT + 1233 72 1614 1616 # SOLV-395-TIP3-OH2-OT SOLV-395-TIP3-H2-HT + 1234 72 1617 1618 # SOLV-396-TIP3-OH2-OT SOLV-396-TIP3-H1-HT + 1235 72 1617 1619 # SOLV-396-TIP3-OH2-OT SOLV-396-TIP3-H2-HT + 1236 72 1620 1621 # SOLV-397-TIP3-OH2-OT SOLV-397-TIP3-H1-HT + 1237 72 1620 1622 # SOLV-397-TIP3-OH2-OT SOLV-397-TIP3-H2-HT + 1238 72 1623 1624 # SOLV-398-TIP3-OH2-OT SOLV-398-TIP3-H1-HT + 1239 72 1623 1625 # SOLV-398-TIP3-OH2-OT SOLV-398-TIP3-H2-HT + 1240 72 1626 1627 # SOLV-399-TIP3-OH2-OT SOLV-399-TIP3-H1-HT + 1241 72 1626 1628 # SOLV-399-TIP3-OH2-OT SOLV-399-TIP3-H2-HT + 1242 72 1629 1630 # SOLV-400-TIP3-OH2-OT SOLV-400-TIP3-H1-HT + 1243 72 1629 1631 # SOLV-400-TIP3-OH2-OT SOLV-400-TIP3-H2-HT + 1244 72 1632 1633 # SOLV-401-TIP3-OH2-OT SOLV-401-TIP3-H1-HT + 1245 72 1632 1634 # SOLV-401-TIP3-OH2-OT SOLV-401-TIP3-H2-HT + 1246 72 1635 1636 # SOLV-402-TIP3-OH2-OT SOLV-402-TIP3-H1-HT + 1247 72 1635 1637 # SOLV-402-TIP3-OH2-OT SOLV-402-TIP3-H2-HT + 1248 72 1638 1639 # SOLV-403-TIP3-OH2-OT SOLV-403-TIP3-H1-HT + 1249 72 1638 1640 # SOLV-403-TIP3-OH2-OT SOLV-403-TIP3-H2-HT + 1250 72 1641 1642 # SOLV-404-TIP3-OH2-OT SOLV-404-TIP3-H1-HT + 1251 72 1641 1643 # SOLV-404-TIP3-OH2-OT SOLV-404-TIP3-H2-HT + 1252 72 1644 1645 # SOLV-405-TIP3-OH2-OT SOLV-405-TIP3-H1-HT + 1253 72 1644 1646 # SOLV-405-TIP3-OH2-OT SOLV-405-TIP3-H2-HT + 1254 72 1647 1648 # SOLV-406-TIP3-OH2-OT SOLV-406-TIP3-H1-HT + 1255 72 1647 1649 # SOLV-406-TIP3-OH2-OT SOLV-406-TIP3-H2-HT + 1256 72 1650 1651 # SOLV-407-TIP3-OH2-OT SOLV-407-TIP3-H1-HT + 1257 72 1650 1652 # SOLV-407-TIP3-OH2-OT SOLV-407-TIP3-H2-HT + 1258 72 1653 1654 # SOLV-408-TIP3-OH2-OT SOLV-408-TIP3-H1-HT + 1259 72 1653 1655 # SOLV-408-TIP3-OH2-OT SOLV-408-TIP3-H2-HT + 1260 72 1656 1657 # SOLV-409-TIP3-OH2-OT SOLV-409-TIP3-H1-HT + 1261 72 1656 1658 # SOLV-409-TIP3-OH2-OT SOLV-409-TIP3-H2-HT + 1262 72 1659 1660 # SOLV-410-TIP3-OH2-OT SOLV-410-TIP3-H1-HT + 1263 72 1659 1661 # SOLV-410-TIP3-OH2-OT SOLV-410-TIP3-H2-HT + 1264 72 1662 1663 # SOLV-411-TIP3-OH2-OT SOLV-411-TIP3-H1-HT + 1265 72 1662 1664 # SOLV-411-TIP3-OH2-OT SOLV-411-TIP3-H2-HT + 1266 72 1665 1666 # SOLV-412-TIP3-OH2-OT SOLV-412-TIP3-H1-HT + 1267 72 1665 1667 # SOLV-412-TIP3-OH2-OT SOLV-412-TIP3-H2-HT + 1268 72 1668 1669 # SOLV-413-TIP3-OH2-OT SOLV-413-TIP3-H1-HT + 1269 72 1668 1670 # SOLV-413-TIP3-OH2-OT SOLV-413-TIP3-H2-HT + 1270 72 1671 1672 # SOLV-414-TIP3-OH2-OT SOLV-414-TIP3-H1-HT + 1271 72 1671 1673 # SOLV-414-TIP3-OH2-OT SOLV-414-TIP3-H2-HT + 1272 72 1674 1675 # SOLV-415-TIP3-OH2-OT SOLV-415-TIP3-H1-HT + 1273 72 1674 1676 # SOLV-415-TIP3-OH2-OT SOLV-415-TIP3-H2-HT + 1274 72 1677 1678 # SOLV-416-TIP3-OH2-OT SOLV-416-TIP3-H1-HT + 1275 72 1677 1679 # SOLV-416-TIP3-OH2-OT SOLV-416-TIP3-H2-HT + 1276 72 1680 1681 # SOLV-417-TIP3-OH2-OT SOLV-417-TIP3-H1-HT + 1277 72 1680 1682 # SOLV-417-TIP3-OH2-OT SOLV-417-TIP3-H2-HT + 1278 72 1683 1684 # SOLV-418-TIP3-OH2-OT SOLV-418-TIP3-H1-HT + 1279 72 1683 1685 # SOLV-418-TIP3-OH2-OT SOLV-418-TIP3-H2-HT + 1280 72 1686 1687 # SOLV-419-TIP3-OH2-OT SOLV-419-TIP3-H1-HT + 1281 72 1686 1688 # SOLV-419-TIP3-OH2-OT SOLV-419-TIP3-H2-HT + 1282 72 1689 1690 # SOLV-420-TIP3-OH2-OT SOLV-420-TIP3-H1-HT + 1283 72 1689 1691 # SOLV-420-TIP3-OH2-OT SOLV-420-TIP3-H2-HT + 1284 72 1692 1693 # SOLV-421-TIP3-OH2-OT SOLV-421-TIP3-H1-HT + 1285 72 1692 1694 # SOLV-421-TIP3-OH2-OT SOLV-421-TIP3-H2-HT + 1286 72 1695 1696 # SOLV-422-TIP3-OH2-OT SOLV-422-TIP3-H1-HT + 1287 72 1695 1697 # SOLV-422-TIP3-OH2-OT SOLV-422-TIP3-H2-HT + 1288 72 1698 1699 # SOLV-423-TIP3-OH2-OT SOLV-423-TIP3-H1-HT + 1289 72 1698 1700 # SOLV-423-TIP3-OH2-OT SOLV-423-TIP3-H2-HT + 1290 72 1701 1702 # SOLV-424-TIP3-OH2-OT SOLV-424-TIP3-H1-HT + 1291 72 1701 1703 # SOLV-424-TIP3-OH2-OT SOLV-424-TIP3-H2-HT + 1292 72 1704 1705 # SOLV-425-TIP3-OH2-OT SOLV-425-TIP3-H1-HT + 1293 72 1704 1706 # SOLV-425-TIP3-OH2-OT SOLV-425-TIP3-H2-HT + 1294 72 1707 1708 # SOLV-426-TIP3-OH2-OT SOLV-426-TIP3-H1-HT + 1295 72 1707 1709 # SOLV-426-TIP3-OH2-OT SOLV-426-TIP3-H2-HT + 1296 72 1710 1711 # SOLV-427-TIP3-OH2-OT SOLV-427-TIP3-H1-HT + 1297 72 1710 1712 # SOLV-427-TIP3-OH2-OT SOLV-427-TIP3-H2-HT + 1298 72 1713 1714 # SOLV-428-TIP3-OH2-OT SOLV-428-TIP3-H1-HT + 1299 72 1713 1715 # SOLV-428-TIP3-OH2-OT SOLV-428-TIP3-H2-HT + 1300 72 1716 1717 # SOLV-429-TIP3-OH2-OT SOLV-429-TIP3-H1-HT + 1301 72 1716 1718 # SOLV-429-TIP3-OH2-OT SOLV-429-TIP3-H2-HT + 1302 72 1719 1720 # SOLV-430-TIP3-OH2-OT SOLV-430-TIP3-H1-HT + 1303 72 1719 1721 # SOLV-430-TIP3-OH2-OT SOLV-430-TIP3-H2-HT + 1304 72 1722 1723 # SOLV-431-TIP3-OH2-OT SOLV-431-TIP3-H1-HT + 1305 72 1722 1724 # SOLV-431-TIP3-OH2-OT SOLV-431-TIP3-H2-HT + 1306 72 1725 1726 # SOLV-432-TIP3-OH2-OT SOLV-432-TIP3-H1-HT + 1307 72 1725 1727 # SOLV-432-TIP3-OH2-OT SOLV-432-TIP3-H2-HT + 1308 72 1728 1729 # SOLV-433-TIP3-OH2-OT SOLV-433-TIP3-H1-HT + 1309 72 1728 1730 # SOLV-433-TIP3-OH2-OT SOLV-433-TIP3-H2-HT + 1310 72 1731 1732 # SOLV-434-TIP3-OH2-OT SOLV-434-TIP3-H1-HT + 1311 72 1731 1733 # SOLV-434-TIP3-OH2-OT SOLV-434-TIP3-H2-HT + 1312 72 1734 1735 # SOLV-435-TIP3-OH2-OT SOLV-435-TIP3-H1-HT + 1313 72 1734 1736 # SOLV-435-TIP3-OH2-OT SOLV-435-TIP3-H2-HT + 1314 72 1737 1738 # SOLV-436-TIP3-OH2-OT SOLV-436-TIP3-H1-HT + 1315 72 1737 1739 # SOLV-436-TIP3-OH2-OT SOLV-436-TIP3-H2-HT + 1316 72 1740 1741 # SOLV-437-TIP3-OH2-OT SOLV-437-TIP3-H1-HT + 1317 72 1740 1742 # SOLV-437-TIP3-OH2-OT SOLV-437-TIP3-H2-HT + 1318 72 1743 1744 # SOLV-438-TIP3-OH2-OT SOLV-438-TIP3-H1-HT + 1319 72 1743 1745 # SOLV-438-TIP3-OH2-OT SOLV-438-TIP3-H2-HT + 1320 72 1746 1747 # SOLV-439-TIP3-OH2-OT SOLV-439-TIP3-H1-HT + 1321 72 1746 1748 # SOLV-439-TIP3-OH2-OT SOLV-439-TIP3-H2-HT + 1322 72 1749 1750 # SOLV-440-TIP3-OH2-OT SOLV-440-TIP3-H1-HT + 1323 72 1749 1751 # SOLV-440-TIP3-OH2-OT SOLV-440-TIP3-H2-HT + 1324 72 1752 1753 # SOLV-441-TIP3-OH2-OT SOLV-441-TIP3-H1-HT + 1325 72 1752 1754 # SOLV-441-TIP3-OH2-OT SOLV-441-TIP3-H2-HT + 1326 72 1755 1756 # SOLV-442-TIP3-OH2-OT SOLV-442-TIP3-H1-HT + 1327 72 1755 1757 # SOLV-442-TIP3-OH2-OT SOLV-442-TIP3-H2-HT + 1328 72 1758 1759 # SOLV-443-TIP3-OH2-OT SOLV-443-TIP3-H1-HT + 1329 72 1758 1760 # SOLV-443-TIP3-OH2-OT SOLV-443-TIP3-H2-HT + 1330 72 1761 1762 # SOLV-444-TIP3-OH2-OT SOLV-444-TIP3-H1-HT + 1331 72 1761 1763 # SOLV-444-TIP3-OH2-OT SOLV-444-TIP3-H2-HT + 1332 72 1764 1765 # SOLV-445-TIP3-OH2-OT SOLV-445-TIP3-H1-HT + 1333 72 1764 1766 # SOLV-445-TIP3-OH2-OT SOLV-445-TIP3-H2-HT + 1334 72 1767 1768 # SOLV-446-TIP3-OH2-OT SOLV-446-TIP3-H1-HT + 1335 72 1767 1769 # SOLV-446-TIP3-OH2-OT SOLV-446-TIP3-H2-HT + 1336 72 1770 1771 # SOLV-447-TIP3-OH2-OT SOLV-447-TIP3-H1-HT + 1337 72 1770 1772 # SOLV-447-TIP3-OH2-OT SOLV-447-TIP3-H2-HT + 1338 72 1773 1774 # SOLV-448-TIP3-OH2-OT SOLV-448-TIP3-H1-HT + 1339 72 1773 1775 # SOLV-448-TIP3-OH2-OT SOLV-448-TIP3-H2-HT + 1340 72 1776 1777 # SOLV-449-TIP3-OH2-OT SOLV-449-TIP3-H1-HT + 1341 72 1776 1778 # SOLV-449-TIP3-OH2-OT SOLV-449-TIP3-H2-HT + 1342 72 1779 1780 # SOLV-450-TIP3-OH2-OT SOLV-450-TIP3-H1-HT + 1343 72 1779 1781 # SOLV-450-TIP3-OH2-OT SOLV-450-TIP3-H2-HT + 1344 72 1782 1783 # SOLV-451-TIP3-OH2-OT SOLV-451-TIP3-H1-HT + 1345 72 1782 1784 # SOLV-451-TIP3-OH2-OT SOLV-451-TIP3-H2-HT + 1346 72 1785 1786 # SOLV-452-TIP3-OH2-OT SOLV-452-TIP3-H1-HT + 1347 72 1785 1787 # SOLV-452-TIP3-OH2-OT SOLV-452-TIP3-H2-HT + 1348 72 1788 1789 # SOLV-453-TIP3-OH2-OT SOLV-453-TIP3-H1-HT + 1349 72 1788 1790 # SOLV-453-TIP3-OH2-OT SOLV-453-TIP3-H2-HT + 1350 72 1791 1792 # SOLV-454-TIP3-OH2-OT SOLV-454-TIP3-H1-HT + 1351 72 1791 1793 # SOLV-454-TIP3-OH2-OT SOLV-454-TIP3-H2-HT + 1352 72 1794 1795 # SOLV-455-TIP3-OH2-OT SOLV-455-TIP3-H1-HT + 1353 72 1794 1796 # SOLV-455-TIP3-OH2-OT SOLV-455-TIP3-H2-HT + 1354 72 1797 1798 # SOLV-456-TIP3-OH2-OT SOLV-456-TIP3-H1-HT + 1355 72 1797 1799 # SOLV-456-TIP3-OH2-OT SOLV-456-TIP3-H2-HT + 1356 72 1800 1801 # SOLV-457-TIP3-OH2-OT SOLV-457-TIP3-H1-HT + 1357 72 1800 1802 # SOLV-457-TIP3-OH2-OT SOLV-457-TIP3-H2-HT + 1358 72 1803 1804 # SOLV-458-TIP3-OH2-OT SOLV-458-TIP3-H1-HT + 1359 72 1803 1805 # SOLV-458-TIP3-OH2-OT SOLV-458-TIP3-H2-HT + 1360 72 1806 1807 # SOLV-459-TIP3-OH2-OT SOLV-459-TIP3-H1-HT + 1361 72 1806 1808 # SOLV-459-TIP3-OH2-OT SOLV-459-TIP3-H2-HT + 1362 72 1809 1810 # SOLV-460-TIP3-OH2-OT SOLV-460-TIP3-H1-HT + 1363 72 1809 1811 # SOLV-460-TIP3-OH2-OT SOLV-460-TIP3-H2-HT + 1364 72 1812 1813 # SOLV-461-TIP3-OH2-OT SOLV-461-TIP3-H1-HT + 1365 72 1812 1814 # SOLV-461-TIP3-OH2-OT SOLV-461-TIP3-H2-HT + 1366 72 1815 1816 # SOLV-462-TIP3-OH2-OT SOLV-462-TIP3-H1-HT + 1367 72 1815 1817 # SOLV-462-TIP3-OH2-OT SOLV-462-TIP3-H2-HT + 1368 72 1818 1819 # SOLV-463-TIP3-OH2-OT SOLV-463-TIP3-H1-HT + 1369 72 1818 1820 # SOLV-463-TIP3-OH2-OT SOLV-463-TIP3-H2-HT + 1370 72 1821 1822 # SOLV-464-TIP3-OH2-OT SOLV-464-TIP3-H1-HT + 1371 72 1821 1823 # SOLV-464-TIP3-OH2-OT SOLV-464-TIP3-H2-HT + 1372 72 1824 1825 # SOLV-465-TIP3-OH2-OT SOLV-465-TIP3-H1-HT + 1373 72 1824 1826 # SOLV-465-TIP3-OH2-OT SOLV-465-TIP3-H2-HT + 1374 72 1827 1828 # SOLV-466-TIP3-OH2-OT SOLV-466-TIP3-H1-HT + 1375 72 1827 1829 # SOLV-466-TIP3-OH2-OT SOLV-466-TIP3-H2-HT + 1376 72 1830 1831 # SOLV-467-TIP3-OH2-OT SOLV-467-TIP3-H1-HT + 1377 72 1830 1832 # SOLV-467-TIP3-OH2-OT SOLV-467-TIP3-H2-HT + 1378 72 1833 1834 # SOLV-468-TIP3-OH2-OT SOLV-468-TIP3-H1-HT + 1379 72 1833 1835 # SOLV-468-TIP3-OH2-OT SOLV-468-TIP3-H2-HT + 1380 72 1836 1837 # SOLV-469-TIP3-OH2-OT SOLV-469-TIP3-H1-HT + 1381 72 1836 1838 # SOLV-469-TIP3-OH2-OT SOLV-469-TIP3-H2-HT + 1382 72 1839 1840 # SOLV-470-TIP3-OH2-OT SOLV-470-TIP3-H1-HT + 1383 72 1839 1841 # SOLV-470-TIP3-OH2-OT SOLV-470-TIP3-H2-HT + 1384 72 1842 1843 # SOLV-471-TIP3-OH2-OT SOLV-471-TIP3-H1-HT + 1385 72 1842 1844 # SOLV-471-TIP3-OH2-OT SOLV-471-TIP3-H2-HT + 1386 72 1845 1846 # SOLV-472-TIP3-OH2-OT SOLV-472-TIP3-H1-HT + 1387 72 1845 1847 # SOLV-472-TIP3-OH2-OT SOLV-472-TIP3-H2-HT + 1388 72 1848 1849 # SOLV-473-TIP3-OH2-OT SOLV-473-TIP3-H1-HT + 1389 72 1848 1850 # SOLV-473-TIP3-OH2-OT SOLV-473-TIP3-H2-HT + 1390 72 1851 1852 # SOLV-474-TIP3-OH2-OT SOLV-474-TIP3-H1-HT + 1391 72 1851 1853 # SOLV-474-TIP3-OH2-OT SOLV-474-TIP3-H2-HT + 1392 72 1854 1855 # SOLV-475-TIP3-OH2-OT SOLV-475-TIP3-H1-HT + 1393 72 1854 1856 # SOLV-475-TIP3-OH2-OT SOLV-475-TIP3-H2-HT + 1394 72 1857 1858 # SOLV-476-TIP3-OH2-OT SOLV-476-TIP3-H1-HT + 1395 72 1857 1859 # SOLV-476-TIP3-OH2-OT SOLV-476-TIP3-H2-HT + 1396 72 1860 1861 # SOLV-477-TIP3-OH2-OT SOLV-477-TIP3-H1-HT + 1397 72 1860 1862 # SOLV-477-TIP3-OH2-OT SOLV-477-TIP3-H2-HT + 1398 72 1863 1864 # SOLV-478-TIP3-OH2-OT SOLV-478-TIP3-H1-HT + 1399 72 1863 1865 # SOLV-478-TIP3-OH2-OT SOLV-478-TIP3-H2-HT + 1400 72 1866 1867 # SOLV-479-TIP3-OH2-OT SOLV-479-TIP3-H1-HT + 1401 72 1866 1868 # SOLV-479-TIP3-OH2-OT SOLV-479-TIP3-H2-HT + 1402 72 1869 1870 # SOLV-480-TIP3-OH2-OT SOLV-480-TIP3-H1-HT + 1403 72 1869 1871 # SOLV-480-TIP3-OH2-OT SOLV-480-TIP3-H2-HT + 1404 72 1872 1873 # SOLV-481-TIP3-OH2-OT SOLV-481-TIP3-H1-HT + 1405 72 1872 1874 # SOLV-481-TIP3-OH2-OT SOLV-481-TIP3-H2-HT + 1406 72 1875 1876 # SOLV-482-TIP3-OH2-OT SOLV-482-TIP3-H1-HT + 1407 72 1875 1877 # SOLV-482-TIP3-OH2-OT SOLV-482-TIP3-H2-HT + 1408 72 1878 1879 # SOLV-483-TIP3-OH2-OT SOLV-483-TIP3-H1-HT + 1409 72 1878 1880 # SOLV-483-TIP3-OH2-OT SOLV-483-TIP3-H2-HT + 1410 72 1881 1882 # SOLV-484-TIP3-OH2-OT SOLV-484-TIP3-H1-HT + 1411 72 1881 1883 # SOLV-484-TIP3-OH2-OT SOLV-484-TIP3-H2-HT + 1412 72 1884 1885 # SOLV-485-TIP3-OH2-OT SOLV-485-TIP3-H1-HT + 1413 72 1884 1886 # SOLV-485-TIP3-OH2-OT SOLV-485-TIP3-H2-HT + 1414 72 1887 1888 # SOLV-486-TIP3-OH2-OT SOLV-486-TIP3-H1-HT + 1415 72 1887 1889 # SOLV-486-TIP3-OH2-OT SOLV-486-TIP3-H2-HT + 1416 72 1890 1891 # SOLV-487-TIP3-OH2-OT SOLV-487-TIP3-H1-HT + 1417 72 1890 1892 # SOLV-487-TIP3-OH2-OT SOLV-487-TIP3-H2-HT + 1418 72 1893 1894 # SOLV-488-TIP3-OH2-OT SOLV-488-TIP3-H1-HT + 1419 72 1893 1895 # SOLV-488-TIP3-OH2-OT SOLV-488-TIP3-H2-HT + 1420 72 1896 1897 # SOLV-489-TIP3-OH2-OT SOLV-489-TIP3-H1-HT + 1421 72 1896 1898 # SOLV-489-TIP3-OH2-OT SOLV-489-TIP3-H2-HT + 1422 72 1899 1900 # SOLV-490-TIP3-OH2-OT SOLV-490-TIP3-H1-HT + 1423 72 1899 1901 # SOLV-490-TIP3-OH2-OT SOLV-490-TIP3-H2-HT + 1424 72 1902 1903 # SOLV-491-TIP3-OH2-OT SOLV-491-TIP3-H1-HT + 1425 72 1902 1904 # SOLV-491-TIP3-OH2-OT SOLV-491-TIP3-H2-HT + 1426 72 1905 1906 # SOLV-492-TIP3-OH2-OT SOLV-492-TIP3-H1-HT + 1427 72 1905 1907 # SOLV-492-TIP3-OH2-OT SOLV-492-TIP3-H2-HT + 1428 72 1908 1909 # SOLV-493-TIP3-OH2-OT SOLV-493-TIP3-H1-HT + 1429 72 1908 1910 # SOLV-493-TIP3-OH2-OT SOLV-493-TIP3-H2-HT + 1430 72 1911 1912 # SOLV-494-TIP3-OH2-OT SOLV-494-TIP3-H1-HT + 1431 72 1911 1913 # SOLV-494-TIP3-OH2-OT SOLV-494-TIP3-H2-HT + 1432 72 1914 1915 # SOLV-495-TIP3-OH2-OT SOLV-495-TIP3-H1-HT + 1433 72 1914 1916 # SOLV-495-TIP3-OH2-OT SOLV-495-TIP3-H2-HT + 1434 72 1917 1918 # SOLV-496-TIP3-OH2-OT SOLV-496-TIP3-H1-HT + 1435 72 1917 1919 # SOLV-496-TIP3-OH2-OT SOLV-496-TIP3-H2-HT + 1436 72 1920 1921 # SOLV-497-TIP3-OH2-OT SOLV-497-TIP3-H1-HT + 1437 72 1920 1922 # SOLV-497-TIP3-OH2-OT SOLV-497-TIP3-H2-HT + 1438 72 1923 1924 # SOLV-498-TIP3-OH2-OT SOLV-498-TIP3-H1-HT + 1439 72 1923 1925 # SOLV-498-TIP3-OH2-OT SOLV-498-TIP3-H2-HT + 1440 72 1926 1927 # SOLV-499-TIP3-OH2-OT SOLV-499-TIP3-H1-HT + 1441 72 1926 1928 # SOLV-499-TIP3-OH2-OT SOLV-499-TIP3-H2-HT + 1442 72 1929 1930 # SOLV-500-TIP3-OH2-OT SOLV-500-TIP3-H1-HT + 1443 72 1929 1931 # SOLV-500-TIP3-OH2-OT SOLV-500-TIP3-H2-HT + 1444 72 1932 1933 # SOLV-501-TIP3-OH2-OT SOLV-501-TIP3-H1-HT + 1445 72 1932 1934 # SOLV-501-TIP3-OH2-OT SOLV-501-TIP3-H2-HT + 1446 72 1935 1936 # SOLV-502-TIP3-OH2-OT SOLV-502-TIP3-H1-HT + 1447 72 1935 1937 # SOLV-502-TIP3-OH2-OT SOLV-502-TIP3-H2-HT + 1448 72 1938 1939 # SOLV-503-TIP3-OH2-OT SOLV-503-TIP3-H1-HT + 1449 72 1938 1940 # SOLV-503-TIP3-OH2-OT SOLV-503-TIP3-H2-HT + 1450 72 1941 1942 # SOLV-504-TIP3-OH2-OT SOLV-504-TIP3-H1-HT + 1451 72 1941 1943 # SOLV-504-TIP3-OH2-OT SOLV-504-TIP3-H2-HT + 1452 72 1944 1945 # SOLV-505-TIP3-OH2-OT SOLV-505-TIP3-H1-HT + 1453 72 1944 1946 # SOLV-505-TIP3-OH2-OT SOLV-505-TIP3-H2-HT + 1454 72 1947 1948 # SOLV-506-TIP3-OH2-OT SOLV-506-TIP3-H1-HT + 1455 72 1947 1949 # SOLV-506-TIP3-OH2-OT SOLV-506-TIP3-H2-HT + 1456 72 1950 1951 # SOLV-507-TIP3-OH2-OT SOLV-507-TIP3-H1-HT + 1457 72 1950 1952 # SOLV-507-TIP3-OH2-OT SOLV-507-TIP3-H2-HT + 1458 72 1953 1954 # SOLV-508-TIP3-OH2-OT SOLV-508-TIP3-H1-HT + 1459 72 1953 1955 # SOLV-508-TIP3-OH2-OT SOLV-508-TIP3-H2-HT + 1460 72 1956 1957 # SOLV-509-TIP3-OH2-OT SOLV-509-TIP3-H1-HT + 1461 72 1956 1958 # SOLV-509-TIP3-OH2-OT SOLV-509-TIP3-H2-HT + 1462 72 1959 1960 # SOLV-510-TIP3-OH2-OT SOLV-510-TIP3-H1-HT + 1463 72 1959 1961 # SOLV-510-TIP3-OH2-OT SOLV-510-TIP3-H2-HT + 1464 72 1962 1963 # SOLV-511-TIP3-OH2-OT SOLV-511-TIP3-H1-HT + 1465 72 1962 1964 # SOLV-511-TIP3-OH2-OT SOLV-511-TIP3-H2-HT + 1466 72 1965 1966 # SOLV-512-TIP3-OH2-OT SOLV-512-TIP3-H1-HT + 1467 72 1965 1967 # SOLV-512-TIP3-OH2-OT SOLV-512-TIP3-H2-HT + 1468 72 1968 1969 # SOLV-513-TIP3-OH2-OT SOLV-513-TIP3-H1-HT + 1469 72 1968 1970 # SOLV-513-TIP3-OH2-OT SOLV-513-TIP3-H2-HT + 1470 72 1971 1972 # SOLV-514-TIP3-OH2-OT SOLV-514-TIP3-H1-HT + 1471 72 1971 1973 # SOLV-514-TIP3-OH2-OT SOLV-514-TIP3-H2-HT + 1472 72 1974 1975 # SOLV-515-TIP3-OH2-OT SOLV-515-TIP3-H1-HT + 1473 72 1974 1976 # SOLV-515-TIP3-OH2-OT SOLV-515-TIP3-H2-HT + 1474 72 1977 1978 # SOLV-516-TIP3-OH2-OT SOLV-516-TIP3-H1-HT + 1475 72 1977 1979 # SOLV-516-TIP3-OH2-OT SOLV-516-TIP3-H2-HT + 1476 72 1980 1981 # SOLV-517-TIP3-OH2-OT SOLV-517-TIP3-H1-HT + 1477 72 1980 1982 # SOLV-517-TIP3-OH2-OT SOLV-517-TIP3-H2-HT + 1478 72 1983 1984 # SOLV-518-TIP3-OH2-OT SOLV-518-TIP3-H1-HT + 1479 72 1983 1985 # SOLV-518-TIP3-OH2-OT SOLV-518-TIP3-H2-HT + 1480 72 1986 1987 # SOLV-519-TIP3-OH2-OT SOLV-519-TIP3-H1-HT + 1481 72 1986 1988 # SOLV-519-TIP3-OH2-OT SOLV-519-TIP3-H2-HT + 1482 72 1989 1990 # SOLV-520-TIP3-OH2-OT SOLV-520-TIP3-H1-HT + 1483 72 1989 1991 # SOLV-520-TIP3-OH2-OT SOLV-520-TIP3-H2-HT + 1484 72 1992 1993 # SOLV-521-TIP3-OH2-OT SOLV-521-TIP3-H1-HT + 1485 72 1992 1994 # SOLV-521-TIP3-OH2-OT SOLV-521-TIP3-H2-HT + 1486 72 1995 1996 # SOLV-522-TIP3-OH2-OT SOLV-522-TIP3-H1-HT + 1487 72 1995 1997 # SOLV-522-TIP3-OH2-OT SOLV-522-TIP3-H2-HT + 1488 72 1998 1999 # SOLV-523-TIP3-OH2-OT SOLV-523-TIP3-H1-HT + 1489 72 1998 2000 # SOLV-523-TIP3-OH2-OT SOLV-523-TIP3-H2-HT + 1490 72 2001 2002 # SOLV-524-TIP3-OH2-OT SOLV-524-TIP3-H1-HT + 1491 72 2001 2003 # SOLV-524-TIP3-OH2-OT SOLV-524-TIP3-H2-HT + 1492 72 2004 2005 # SOLV-525-TIP3-OH2-OT SOLV-525-TIP3-H1-HT + 1493 72 2004 2006 # SOLV-525-TIP3-OH2-OT SOLV-525-TIP3-H2-HT + 1494 72 2007 2008 # SOLV-526-TIP3-OH2-OT SOLV-526-TIP3-H1-HT + 1495 72 2007 2009 # SOLV-526-TIP3-OH2-OT SOLV-526-TIP3-H2-HT + 1496 72 2010 2011 # SOLV-527-TIP3-OH2-OT SOLV-527-TIP3-H1-HT + 1497 72 2010 2012 # SOLV-527-TIP3-OH2-OT SOLV-527-TIP3-H2-HT + 1498 72 2013 2014 # SOLV-528-TIP3-OH2-OT SOLV-528-TIP3-H1-HT + 1499 72 2013 2015 # SOLV-528-TIP3-OH2-OT SOLV-528-TIP3-H2-HT + 1500 72 2016 2017 # SOLV-529-TIP3-OH2-OT SOLV-529-TIP3-H1-HT + 1501 72 2016 2018 # SOLV-529-TIP3-OH2-OT SOLV-529-TIP3-H2-HT + 1502 72 2019 2020 # SOLV-530-TIP3-OH2-OT SOLV-530-TIP3-H1-HT + 1503 72 2019 2021 # SOLV-530-TIP3-OH2-OT SOLV-530-TIP3-H2-HT + 1504 72 2022 2023 # SOLV-531-TIP3-OH2-OT SOLV-531-TIP3-H1-HT + 1505 72 2022 2024 # SOLV-531-TIP3-OH2-OT SOLV-531-TIP3-H2-HT + 1506 72 2025 2026 # SOLV-532-TIP3-OH2-OT SOLV-532-TIP3-H1-HT + 1507 72 2025 2027 # SOLV-532-TIP3-OH2-OT SOLV-532-TIP3-H2-HT + 1508 72 2028 2029 # SOLV-533-TIP3-OH2-OT SOLV-533-TIP3-H1-HT + 1509 72 2028 2030 # SOLV-533-TIP3-OH2-OT SOLV-533-TIP3-H2-HT + 1510 72 2031 2032 # SOLV-534-TIP3-OH2-OT SOLV-534-TIP3-H1-HT + 1511 72 2031 2033 # SOLV-534-TIP3-OH2-OT SOLV-534-TIP3-H2-HT + 1512 72 2034 2035 # SOLV-535-TIP3-OH2-OT SOLV-535-TIP3-H1-HT + 1513 72 2034 2036 # SOLV-535-TIP3-OH2-OT SOLV-535-TIP3-H2-HT + 1514 72 2037 2038 # SOLV-536-TIP3-OH2-OT SOLV-536-TIP3-H1-HT + 1515 72 2037 2039 # SOLV-536-TIP3-OH2-OT SOLV-536-TIP3-H2-HT + 1516 72 2040 2041 # SOLV-537-TIP3-OH2-OT SOLV-537-TIP3-H1-HT + 1517 72 2040 2042 # SOLV-537-TIP3-OH2-OT SOLV-537-TIP3-H2-HT + 1518 72 2043 2044 # SOLV-538-TIP3-OH2-OT SOLV-538-TIP3-H1-HT + 1519 72 2043 2045 # SOLV-538-TIP3-OH2-OT SOLV-538-TIP3-H2-HT + 1520 72 2046 2047 # SOLV-539-TIP3-OH2-OT SOLV-539-TIP3-H1-HT + 1521 72 2046 2048 # SOLV-539-TIP3-OH2-OT SOLV-539-TIP3-H2-HT + 1522 72 2049 2050 # SOLV-540-TIP3-OH2-OT SOLV-540-TIP3-H1-HT + 1523 72 2049 2051 # SOLV-540-TIP3-OH2-OT SOLV-540-TIP3-H2-HT + 1524 72 2052 2053 # SOLV-541-TIP3-OH2-OT SOLV-541-TIP3-H1-HT + 1525 72 2052 2054 # SOLV-541-TIP3-OH2-OT SOLV-541-TIP3-H2-HT + 1526 72 2055 2056 # SOLV-542-TIP3-OH2-OT SOLV-542-TIP3-H1-HT + 1527 72 2055 2057 # SOLV-542-TIP3-OH2-OT SOLV-542-TIP3-H2-HT + 1528 72 2058 2059 # SOLV-543-TIP3-OH2-OT SOLV-543-TIP3-H1-HT + 1529 72 2058 2060 # SOLV-543-TIP3-OH2-OT SOLV-543-TIP3-H2-HT + 1530 72 2061 2062 # SOLV-544-TIP3-OH2-OT SOLV-544-TIP3-H1-HT + 1531 72 2061 2063 # SOLV-544-TIP3-OH2-OT SOLV-544-TIP3-H2-HT + 1532 72 2064 2065 # SOLV-545-TIP3-OH2-OT SOLV-545-TIP3-H1-HT + 1533 72 2064 2066 # SOLV-545-TIP3-OH2-OT SOLV-545-TIP3-H2-HT + 1534 72 2067 2068 # SOLV-546-TIP3-OH2-OT SOLV-546-TIP3-H1-HT + 1535 72 2067 2069 # SOLV-546-TIP3-OH2-OT SOLV-546-TIP3-H2-HT + 1536 72 2070 2071 # SOLV-547-TIP3-OH2-OT SOLV-547-TIP3-H1-HT + 1537 72 2070 2072 # SOLV-547-TIP3-OH2-OT SOLV-547-TIP3-H2-HT + 1538 72 2073 2074 # SOLV-548-TIP3-OH2-OT SOLV-548-TIP3-H1-HT + 1539 72 2073 2075 # SOLV-548-TIP3-OH2-OT SOLV-548-TIP3-H2-HT + 1540 72 2076 2077 # SOLV-549-TIP3-OH2-OT SOLV-549-TIP3-H1-HT + 1541 72 2076 2078 # SOLV-549-TIP3-OH2-OT SOLV-549-TIP3-H2-HT + 1542 72 2079 2080 # SOLV-550-TIP3-OH2-OT SOLV-550-TIP3-H1-HT + 1543 72 2079 2081 # SOLV-550-TIP3-OH2-OT SOLV-550-TIP3-H2-HT + 1544 72 2082 2083 # SOLV-551-TIP3-OH2-OT SOLV-551-TIP3-H1-HT + 1545 72 2082 2084 # SOLV-551-TIP3-OH2-OT SOLV-551-TIP3-H2-HT + 1546 72 2085 2086 # SOLV-552-TIP3-OH2-OT SOLV-552-TIP3-H1-HT + 1547 72 2085 2087 # SOLV-552-TIP3-OH2-OT SOLV-552-TIP3-H2-HT + 1548 72 2088 2089 # SOLV-553-TIP3-OH2-OT SOLV-553-TIP3-H1-HT + 1549 72 2088 2090 # SOLV-553-TIP3-OH2-OT SOLV-553-TIP3-H2-HT + 1550 72 2091 2092 # SOLV-554-TIP3-OH2-OT SOLV-554-TIP3-H1-HT + 1551 72 2091 2093 # SOLV-554-TIP3-OH2-OT SOLV-554-TIP3-H2-HT + 1552 72 2094 2095 # SOLV-555-TIP3-OH2-OT SOLV-555-TIP3-H1-HT + 1553 72 2094 2096 # SOLV-555-TIP3-OH2-OT SOLV-555-TIP3-H2-HT + 1554 72 2097 2098 # SOLV-556-TIP3-OH2-OT SOLV-556-TIP3-H1-HT + 1555 72 2097 2099 # SOLV-556-TIP3-OH2-OT SOLV-556-TIP3-H2-HT + 1556 72 2100 2101 # SOLV-557-TIP3-OH2-OT SOLV-557-TIP3-H1-HT + 1557 72 2100 2102 # SOLV-557-TIP3-OH2-OT SOLV-557-TIP3-H2-HT + 1558 72 2103 2104 # SOLV-558-TIP3-OH2-OT SOLV-558-TIP3-H1-HT + 1559 72 2103 2105 # SOLV-558-TIP3-OH2-OT SOLV-558-TIP3-H2-HT + 1560 72 2106 2107 # SOLV-559-TIP3-OH2-OT SOLV-559-TIP3-H1-HT + 1561 72 2106 2108 # SOLV-559-TIP3-OH2-OT SOLV-559-TIP3-H2-HT + 1562 72 2109 2110 # SOLV-560-TIP3-OH2-OT SOLV-560-TIP3-H1-HT + 1563 72 2109 2111 # SOLV-560-TIP3-OH2-OT SOLV-560-TIP3-H2-HT + 1564 72 2112 2113 # SOLV-561-TIP3-OH2-OT SOLV-561-TIP3-H1-HT + 1565 72 2112 2114 # SOLV-561-TIP3-OH2-OT SOLV-561-TIP3-H2-HT + 1566 72 2115 2116 # SOLV-562-TIP3-OH2-OT SOLV-562-TIP3-H1-HT + 1567 72 2115 2117 # SOLV-562-TIP3-OH2-OT SOLV-562-TIP3-H2-HT + 1568 72 2118 2119 # SOLV-563-TIP3-OH2-OT SOLV-563-TIP3-H1-HT + 1569 72 2118 2120 # SOLV-563-TIP3-OH2-OT SOLV-563-TIP3-H2-HT + 1570 72 2121 2122 # SOLV-564-TIP3-OH2-OT SOLV-564-TIP3-H1-HT + 1571 72 2121 2123 # SOLV-564-TIP3-OH2-OT SOLV-564-TIP3-H2-HT + 1572 72 2124 2125 # SOLV-565-TIP3-OH2-OT SOLV-565-TIP3-H1-HT + 1573 72 2124 2126 # SOLV-565-TIP3-OH2-OT SOLV-565-TIP3-H2-HT + 1574 72 2127 2128 # SOLV-566-TIP3-OH2-OT SOLV-566-TIP3-H1-HT + 1575 72 2127 2129 # SOLV-566-TIP3-OH2-OT SOLV-566-TIP3-H2-HT + 1576 72 2130 2131 # SOLV-567-TIP3-OH2-OT SOLV-567-TIP3-H1-HT + 1577 72 2130 2132 # SOLV-567-TIP3-OH2-OT SOLV-567-TIP3-H2-HT + 1578 72 2133 2134 # SOLV-568-TIP3-OH2-OT SOLV-568-TIP3-H1-HT + 1579 72 2133 2135 # SOLV-568-TIP3-OH2-OT SOLV-568-TIP3-H2-HT + 1580 72 2136 2137 # SOLV-569-TIP3-OH2-OT SOLV-569-TIP3-H1-HT + 1581 72 2136 2138 # SOLV-569-TIP3-OH2-OT SOLV-569-TIP3-H2-HT + 1582 72 2139 2140 # SOLV-570-TIP3-OH2-OT SOLV-570-TIP3-H1-HT + 1583 72 2139 2141 # SOLV-570-TIP3-OH2-OT SOLV-570-TIP3-H2-HT + 1584 72 2142 2143 # SOLV-571-TIP3-OH2-OT SOLV-571-TIP3-H1-HT + 1585 72 2142 2144 # SOLV-571-TIP3-OH2-OT SOLV-571-TIP3-H2-HT + 1586 72 2145 2146 # SOLV-572-TIP3-OH2-OT SOLV-572-TIP3-H1-HT + 1587 72 2145 2147 # SOLV-572-TIP3-OH2-OT SOLV-572-TIP3-H2-HT + 1588 72 2148 2149 # SOLV-573-TIP3-OH2-OT SOLV-573-TIP3-H1-HT + 1589 72 2148 2150 # SOLV-573-TIP3-OH2-OT SOLV-573-TIP3-H2-HT + 1590 72 2151 2152 # SOLV-574-TIP3-OH2-OT SOLV-574-TIP3-H1-HT + 1591 72 2151 2153 # SOLV-574-TIP3-OH2-OT SOLV-574-TIP3-H2-HT + 1592 72 2154 2155 # SOLV-575-TIP3-OH2-OT SOLV-575-TIP3-H1-HT + 1593 72 2154 2156 # SOLV-575-TIP3-OH2-OT SOLV-575-TIP3-H2-HT + 1594 72 2157 2158 # SOLV-576-TIP3-OH2-OT SOLV-576-TIP3-H1-HT + 1595 72 2157 2159 # SOLV-576-TIP3-OH2-OT SOLV-576-TIP3-H2-HT + 1596 72 2160 2161 # SOLV-577-TIP3-OH2-OT SOLV-577-TIP3-H1-HT + 1597 72 2160 2162 # SOLV-577-TIP3-OH2-OT SOLV-577-TIP3-H2-HT + 1598 72 2163 2164 # SOLV-578-TIP3-OH2-OT SOLV-578-TIP3-H1-HT + 1599 72 2163 2165 # SOLV-578-TIP3-OH2-OT SOLV-578-TIP3-H2-HT + 1600 72 2166 2167 # SOLV-579-TIP3-OH2-OT SOLV-579-TIP3-H1-HT + 1601 72 2166 2168 # SOLV-579-TIP3-OH2-OT SOLV-579-TIP3-H2-HT + 1602 72 2169 2170 # SOLV-580-TIP3-OH2-OT SOLV-580-TIP3-H1-HT + 1603 72 2169 2171 # SOLV-580-TIP3-OH2-OT SOLV-580-TIP3-H2-HT + 1604 72 2172 2173 # SOLV-581-TIP3-OH2-OT SOLV-581-TIP3-H1-HT + 1605 72 2172 2174 # SOLV-581-TIP3-OH2-OT SOLV-581-TIP3-H2-HT + 1606 72 2175 2176 # SOLV-582-TIP3-OH2-OT SOLV-582-TIP3-H1-HT + 1607 72 2175 2177 # SOLV-582-TIP3-OH2-OT SOLV-582-TIP3-H2-HT + 1608 72 2178 2179 # SOLV-583-TIP3-OH2-OT SOLV-583-TIP3-H1-HT + 1609 72 2178 2180 # SOLV-583-TIP3-OH2-OT SOLV-583-TIP3-H2-HT + 1610 72 2181 2182 # SOLV-584-TIP3-OH2-OT SOLV-584-TIP3-H1-HT + 1611 72 2181 2183 # SOLV-584-TIP3-OH2-OT SOLV-584-TIP3-H2-HT + 1612 72 2184 2185 # SOLV-585-TIP3-OH2-OT SOLV-585-TIP3-H1-HT + 1613 72 2184 2186 # SOLV-585-TIP3-OH2-OT SOLV-585-TIP3-H2-HT + 1614 72 2187 2188 # SOLV-586-TIP3-OH2-OT SOLV-586-TIP3-H1-HT + 1615 72 2187 2189 # SOLV-586-TIP3-OH2-OT SOLV-586-TIP3-H2-HT + 1616 72 2190 2191 # SOLV-587-TIP3-OH2-OT SOLV-587-TIP3-H1-HT + 1617 72 2190 2192 # SOLV-587-TIP3-OH2-OT SOLV-587-TIP3-H2-HT + 1618 72 2193 2194 # SOLV-588-TIP3-OH2-OT SOLV-588-TIP3-H1-HT + 1619 72 2193 2195 # SOLV-588-TIP3-OH2-OT SOLV-588-TIP3-H2-HT + 1620 72 2196 2197 # SOLV-589-TIP3-OH2-OT SOLV-589-TIP3-H1-HT + 1621 72 2196 2198 # SOLV-589-TIP3-OH2-OT SOLV-589-TIP3-H2-HT + 1622 72 2199 2200 # SOLV-590-TIP3-OH2-OT SOLV-590-TIP3-H1-HT + 1623 72 2199 2201 # SOLV-590-TIP3-OH2-OT SOLV-590-TIP3-H2-HT + 1624 72 2202 2203 # SOLV-591-TIP3-OH2-OT SOLV-591-TIP3-H1-HT + 1625 72 2202 2204 # SOLV-591-TIP3-OH2-OT SOLV-591-TIP3-H2-HT + 1626 72 2205 2206 # SOLV-592-TIP3-OH2-OT SOLV-592-TIP3-H1-HT + 1627 72 2205 2207 # SOLV-592-TIP3-OH2-OT SOLV-592-TIP3-H2-HT + 1628 72 2208 2209 # SOLV-593-TIP3-OH2-OT SOLV-593-TIP3-H1-HT + 1629 72 2208 2210 # SOLV-593-TIP3-OH2-OT SOLV-593-TIP3-H2-HT + 1630 72 2211 2212 # SOLV-594-TIP3-OH2-OT SOLV-594-TIP3-H1-HT + 1631 72 2211 2213 # SOLV-594-TIP3-OH2-OT SOLV-594-TIP3-H2-HT + 1632 72 2214 2215 # SOLV-595-TIP3-OH2-OT SOLV-595-TIP3-H1-HT + 1633 72 2214 2216 # SOLV-595-TIP3-OH2-OT SOLV-595-TIP3-H2-HT + 1634 72 2217 2218 # SOLV-596-TIP3-OH2-OT SOLV-596-TIP3-H1-HT + 1635 72 2217 2219 # SOLV-596-TIP3-OH2-OT SOLV-596-TIP3-H2-HT + 1636 72 2220 2221 # SOLV-597-TIP3-OH2-OT SOLV-597-TIP3-H1-HT + 1637 72 2220 2222 # SOLV-597-TIP3-OH2-OT SOLV-597-TIP3-H2-HT + 1638 72 2223 2224 # SOLV-598-TIP3-OH2-OT SOLV-598-TIP3-H1-HT + 1639 72 2223 2225 # SOLV-598-TIP3-OH2-OT SOLV-598-TIP3-H2-HT + 1640 72 2226 2227 # SOLV-599-TIP3-OH2-OT SOLV-599-TIP3-H1-HT + 1641 72 2226 2228 # SOLV-599-TIP3-OH2-OT SOLV-599-TIP3-H2-HT + 1642 72 2229 2230 # SOLV-600-TIP3-OH2-OT SOLV-600-TIP3-H1-HT + 1643 72 2229 2231 # SOLV-600-TIP3-OH2-OT SOLV-600-TIP3-H2-HT + 1644 72 2232 2233 # SOLV-601-TIP3-OH2-OT SOLV-601-TIP3-H1-HT + 1645 72 2232 2234 # SOLV-601-TIP3-OH2-OT SOLV-601-TIP3-H2-HT + 1646 72 2235 2236 # SOLV-602-TIP3-OH2-OT SOLV-602-TIP3-H1-HT + 1647 72 2235 2237 # SOLV-602-TIP3-OH2-OT SOLV-602-TIP3-H2-HT + 1648 72 2238 2239 # SOLV-603-TIP3-OH2-OT SOLV-603-TIP3-H1-HT + 1649 72 2238 2240 # SOLV-603-TIP3-OH2-OT SOLV-603-TIP3-H2-HT + 1650 72 2241 2242 # SOLV-604-TIP3-OH2-OT SOLV-604-TIP3-H1-HT + 1651 72 2241 2243 # SOLV-604-TIP3-OH2-OT SOLV-604-TIP3-H2-HT + 1652 72 2244 2245 # SOLV-605-TIP3-OH2-OT SOLV-605-TIP3-H1-HT + 1653 72 2244 2246 # SOLV-605-TIP3-OH2-OT SOLV-605-TIP3-H2-HT + 1654 72 2247 2248 # SOLV-606-TIP3-OH2-OT SOLV-606-TIP3-H1-HT + 1655 72 2247 2249 # SOLV-606-TIP3-OH2-OT SOLV-606-TIP3-H2-HT + 1656 72 2250 2251 # SOLV-607-TIP3-OH2-OT SOLV-607-TIP3-H1-HT + 1657 72 2250 2252 # SOLV-607-TIP3-OH2-OT SOLV-607-TIP3-H2-HT + 1658 72 2253 2254 # SOLV-608-TIP3-OH2-OT SOLV-608-TIP3-H1-HT + 1659 72 2253 2255 # SOLV-608-TIP3-OH2-OT SOLV-608-TIP3-H2-HT + 1660 72 2256 2257 # SOLV-609-TIP3-OH2-OT SOLV-609-TIP3-H1-HT + 1661 72 2256 2258 # SOLV-609-TIP3-OH2-OT SOLV-609-TIP3-H2-HT + 1662 72 2259 2260 # SOLV-610-TIP3-OH2-OT SOLV-610-TIP3-H1-HT + 1663 72 2259 2261 # SOLV-610-TIP3-OH2-OT SOLV-610-TIP3-H2-HT + 1664 72 2262 2263 # SOLV-611-TIP3-OH2-OT SOLV-611-TIP3-H1-HT + 1665 72 2262 2264 # SOLV-611-TIP3-OH2-OT SOLV-611-TIP3-H2-HT + 1666 72 2265 2266 # SOLV-612-TIP3-OH2-OT SOLV-612-TIP3-H1-HT + 1667 72 2265 2267 # SOLV-612-TIP3-OH2-OT SOLV-612-TIP3-H2-HT + 1668 72 2268 2269 # SOLV-613-TIP3-OH2-OT SOLV-613-TIP3-H1-HT + 1669 72 2268 2270 # SOLV-613-TIP3-OH2-OT SOLV-613-TIP3-H2-HT + 1670 72 2271 2272 # SOLV-614-TIP3-OH2-OT SOLV-614-TIP3-H1-HT + 1671 72 2271 2273 # SOLV-614-TIP3-OH2-OT SOLV-614-TIP3-H2-HT + 1672 72 2274 2275 # SOLV-615-TIP3-OH2-OT SOLV-615-TIP3-H1-HT + 1673 72 2274 2276 # SOLV-615-TIP3-OH2-OT SOLV-615-TIP3-H2-HT + 1674 72 2277 2278 # SOLV-616-TIP3-OH2-OT SOLV-616-TIP3-H1-HT + 1675 72 2277 2279 # SOLV-616-TIP3-OH2-OT SOLV-616-TIP3-H2-HT + 1676 72 2280 2281 # SOLV-617-TIP3-OH2-OT SOLV-617-TIP3-H1-HT + 1677 72 2280 2282 # SOLV-617-TIP3-OH2-OT SOLV-617-TIP3-H2-HT + 1678 72 2283 2284 # SOLV-618-TIP3-OH2-OT SOLV-618-TIP3-H1-HT + 1679 72 2283 2285 # SOLV-618-TIP3-OH2-OT SOLV-618-TIP3-H2-HT + 1680 72 2286 2287 # SOLV-619-TIP3-OH2-OT SOLV-619-TIP3-H1-HT + 1681 72 2286 2288 # SOLV-619-TIP3-OH2-OT SOLV-619-TIP3-H2-HT + 1682 72 2289 2290 # SOLV-620-TIP3-OH2-OT SOLV-620-TIP3-H1-HT + 1683 72 2289 2291 # SOLV-620-TIP3-OH2-OT SOLV-620-TIP3-H2-HT + 1684 72 2292 2293 # SOLV-621-TIP3-OH2-OT SOLV-621-TIP3-H1-HT + 1685 72 2292 2294 # SOLV-621-TIP3-OH2-OT SOLV-621-TIP3-H2-HT + 1686 72 2295 2296 # SOLV-622-TIP3-OH2-OT SOLV-622-TIP3-H1-HT + 1687 72 2295 2297 # SOLV-622-TIP3-OH2-OT SOLV-622-TIP3-H2-HT + 1688 72 2298 2299 # SOLV-623-TIP3-OH2-OT SOLV-623-TIP3-H1-HT + 1689 72 2298 2300 # SOLV-623-TIP3-OH2-OT SOLV-623-TIP3-H2-HT + 1690 72 2301 2302 # SOLV-624-TIP3-OH2-OT SOLV-624-TIP3-H1-HT + 1691 72 2301 2303 # SOLV-624-TIP3-OH2-OT SOLV-624-TIP3-H2-HT + 1692 72 2304 2305 # SOLV-625-TIP3-OH2-OT SOLV-625-TIP3-H1-HT + 1693 72 2304 2306 # SOLV-625-TIP3-OH2-OT SOLV-625-TIP3-H2-HT + 1694 72 2307 2308 # SOLV-626-TIP3-OH2-OT SOLV-626-TIP3-H1-HT + 1695 72 2307 2309 # SOLV-626-TIP3-OH2-OT SOLV-626-TIP3-H2-HT + 1696 72 2310 2311 # SOLV-627-TIP3-OH2-OT SOLV-627-TIP3-H1-HT + 1697 72 2310 2312 # SOLV-627-TIP3-OH2-OT SOLV-627-TIP3-H2-HT + 1698 72 2313 2314 # SOLV-628-TIP3-OH2-OT SOLV-628-TIP3-H1-HT + 1699 72 2313 2315 # SOLV-628-TIP3-OH2-OT SOLV-628-TIP3-H2-HT + 1700 72 2316 2317 # SOLV-629-TIP3-OH2-OT SOLV-629-TIP3-H1-HT + 1701 72 2316 2318 # SOLV-629-TIP3-OH2-OT SOLV-629-TIP3-H2-HT + 1702 72 2319 2320 # SOLV-630-TIP3-OH2-OT SOLV-630-TIP3-H1-HT + 1703 72 2319 2321 # SOLV-630-TIP3-OH2-OT SOLV-630-TIP3-H2-HT + 1704 72 2322 2323 # SOLV-631-TIP3-OH2-OT SOLV-631-TIP3-H1-HT + 1705 72 2322 2324 # SOLV-631-TIP3-OH2-OT SOLV-631-TIP3-H2-HT + 1706 72 2325 2326 # SOLV-632-TIP3-OH2-OT SOLV-632-TIP3-H1-HT + 1707 72 2325 2327 # SOLV-632-TIP3-OH2-OT SOLV-632-TIP3-H2-HT + 1708 72 2328 2329 # SOLV-633-TIP3-OH2-OT SOLV-633-TIP3-H1-HT + 1709 72 2328 2330 # SOLV-633-TIP3-OH2-OT SOLV-633-TIP3-H2-HT + 1710 72 2331 2332 # SOLV-634-TIP3-OH2-OT SOLV-634-TIP3-H1-HT + 1711 72 2331 2333 # SOLV-634-TIP3-OH2-OT SOLV-634-TIP3-H2-HT + 1712 72 2334 2335 # SOLV-635-TIP3-OH2-OT SOLV-635-TIP3-H1-HT + 1713 72 2334 2336 # SOLV-635-TIP3-OH2-OT SOLV-635-TIP3-H2-HT + 1714 72 2337 2338 # SOLV-636-TIP3-OH2-OT SOLV-636-TIP3-H1-HT + 1715 72 2337 2339 # SOLV-636-TIP3-OH2-OT SOLV-636-TIP3-H2-HT + 1716 72 2340 2341 # SOLV-637-TIP3-OH2-OT SOLV-637-TIP3-H1-HT + 1717 72 2340 2342 # SOLV-637-TIP3-OH2-OT SOLV-637-TIP3-H2-HT + 1718 72 2343 2344 # SOLV-638-TIP3-OH2-OT SOLV-638-TIP3-H1-HT + 1719 72 2343 2345 # SOLV-638-TIP3-OH2-OT SOLV-638-TIP3-H2-HT + 1720 72 2346 2347 # SOLV-639-TIP3-OH2-OT SOLV-639-TIP3-H1-HT + 1721 72 2346 2348 # SOLV-639-TIP3-OH2-OT SOLV-639-TIP3-H2-HT + 1722 72 2349 2350 # SOLV-640-TIP3-OH2-OT SOLV-640-TIP3-H1-HT + 1723 72 2349 2351 # SOLV-640-TIP3-OH2-OT SOLV-640-TIP3-H2-HT + 1724 72 2352 2353 # SOLV-641-TIP3-OH2-OT SOLV-641-TIP3-H1-HT + 1725 72 2352 2354 # SOLV-641-TIP3-OH2-OT SOLV-641-TIP3-H2-HT + 1726 72 2355 2356 # SOLV-642-TIP3-OH2-OT SOLV-642-TIP3-H1-HT + 1727 72 2355 2357 # SOLV-642-TIP3-OH2-OT SOLV-642-TIP3-H2-HT + 1728 72 2358 2359 # SOLV-643-TIP3-OH2-OT SOLV-643-TIP3-H1-HT + 1729 72 2358 2360 # SOLV-643-TIP3-OH2-OT SOLV-643-TIP3-H2-HT + 1730 72 2361 2362 # SOLV-644-TIP3-OH2-OT SOLV-644-TIP3-H1-HT + 1731 72 2361 2363 # SOLV-644-TIP3-OH2-OT SOLV-644-TIP3-H2-HT + 1732 72 2364 2365 # SOLV-645-TIP3-OH2-OT SOLV-645-TIP3-H1-HT + 1733 72 2364 2366 # SOLV-645-TIP3-OH2-OT SOLV-645-TIP3-H2-HT + 1734 72 2367 2368 # SOLV-646-TIP3-OH2-OT SOLV-646-TIP3-H1-HT + 1735 72 2367 2369 # SOLV-646-TIP3-OH2-OT SOLV-646-TIP3-H2-HT + 1736 72 2370 2371 # SOLV-647-TIP3-OH2-OT SOLV-647-TIP3-H1-HT + 1737 72 2370 2372 # SOLV-647-TIP3-OH2-OT SOLV-647-TIP3-H2-HT + 1738 72 2373 2374 # SOLV-648-TIP3-OH2-OT SOLV-648-TIP3-H1-HT + 1739 72 2373 2375 # SOLV-648-TIP3-OH2-OT SOLV-648-TIP3-H2-HT + 1740 72 2376 2377 # SOLV-649-TIP3-OH2-OT SOLV-649-TIP3-H1-HT + 1741 72 2376 2378 # SOLV-649-TIP3-OH2-OT SOLV-649-TIP3-H2-HT + 1742 72 2379 2380 # SOLV-650-TIP3-OH2-OT SOLV-650-TIP3-H1-HT + 1743 72 2379 2381 # SOLV-650-TIP3-OH2-OT SOLV-650-TIP3-H2-HT + 1744 72 2382 2383 # SOLV-651-TIP3-OH2-OT SOLV-651-TIP3-H1-HT + 1745 72 2382 2384 # SOLV-651-TIP3-OH2-OT SOLV-651-TIP3-H2-HT + 1746 72 2385 2386 # SOLV-652-TIP3-OH2-OT SOLV-652-TIP3-H1-HT + 1747 72 2385 2387 # SOLV-652-TIP3-OH2-OT SOLV-652-TIP3-H2-HT + 1748 72 2388 2389 # SOLV-653-TIP3-OH2-OT SOLV-653-TIP3-H1-HT + 1749 72 2388 2390 # SOLV-653-TIP3-OH2-OT SOLV-653-TIP3-H2-HT + 1750 72 2391 2392 # SOLV-654-TIP3-OH2-OT SOLV-654-TIP3-H1-HT + 1751 72 2391 2393 # SOLV-654-TIP3-OH2-OT SOLV-654-TIP3-H2-HT + 1752 72 2394 2395 # SOLV-655-TIP3-OH2-OT SOLV-655-TIP3-H1-HT + 1753 72 2394 2396 # SOLV-655-TIP3-OH2-OT SOLV-655-TIP3-H2-HT + 1754 72 2397 2398 # SOLV-656-TIP3-OH2-OT SOLV-656-TIP3-H1-HT + 1755 72 2397 2399 # SOLV-656-TIP3-OH2-OT SOLV-656-TIP3-H2-HT + 1756 72 2400 2401 # SOLV-657-TIP3-OH2-OT SOLV-657-TIP3-H1-HT + 1757 72 2400 2402 # SOLV-657-TIP3-OH2-OT SOLV-657-TIP3-H2-HT + 1758 72 2403 2404 # SOLV-658-TIP3-OH2-OT SOLV-658-TIP3-H1-HT + 1759 72 2403 2405 # SOLV-658-TIP3-OH2-OT SOLV-658-TIP3-H2-HT + 1760 72 2406 2407 # SOLV-659-TIP3-OH2-OT SOLV-659-TIP3-H1-HT + 1761 72 2406 2408 # SOLV-659-TIP3-OH2-OT SOLV-659-TIP3-H2-HT + 1762 72 2409 2410 # SOLV-660-TIP3-OH2-OT SOLV-660-TIP3-H1-HT + 1763 72 2409 2411 # SOLV-660-TIP3-OH2-OT SOLV-660-TIP3-H2-HT + 1764 72 2412 2413 # SOLV-661-TIP3-OH2-OT SOLV-661-TIP3-H1-HT + 1765 72 2412 2414 # SOLV-661-TIP3-OH2-OT SOLV-661-TIP3-H2-HT + 1766 72 2415 2416 # SOLV-662-TIP3-OH2-OT SOLV-662-TIP3-H1-HT + 1767 72 2415 2417 # SOLV-662-TIP3-OH2-OT SOLV-662-TIP3-H2-HT + 1768 72 2418 2419 # SOLV-663-TIP3-OH2-OT SOLV-663-TIP3-H1-HT + 1769 72 2418 2420 # SOLV-663-TIP3-OH2-OT SOLV-663-TIP3-H2-HT + 1770 72 2421 2422 # SOLV-664-TIP3-OH2-OT SOLV-664-TIP3-H1-HT + 1771 72 2421 2423 # SOLV-664-TIP3-OH2-OT SOLV-664-TIP3-H2-HT + 1772 72 2424 2425 # SOLV-665-TIP3-OH2-OT SOLV-665-TIP3-H1-HT + 1773 72 2424 2426 # SOLV-665-TIP3-OH2-OT SOLV-665-TIP3-H2-HT + 1774 72 2427 2428 # SOLV-666-TIP3-OH2-OT SOLV-666-TIP3-H1-HT + 1775 72 2427 2429 # SOLV-666-TIP3-OH2-OT SOLV-666-TIP3-H2-HT + 1776 72 2430 2431 # SOLV-667-TIP3-OH2-OT SOLV-667-TIP3-H1-HT + 1777 72 2430 2432 # SOLV-667-TIP3-OH2-OT SOLV-667-TIP3-H2-HT + 1778 72 2433 2434 # SOLV-668-TIP3-OH2-OT SOLV-668-TIP3-H1-HT + 1779 72 2433 2435 # SOLV-668-TIP3-OH2-OT SOLV-668-TIP3-H2-HT + 1780 72 2436 2437 # SOLV-669-TIP3-OH2-OT SOLV-669-TIP3-H1-HT + 1781 72 2436 2438 # SOLV-669-TIP3-OH2-OT SOLV-669-TIP3-H2-HT + 1782 72 2439 2440 # SOLV-670-TIP3-OH2-OT SOLV-670-TIP3-H1-HT + 1783 72 2439 2441 # SOLV-670-TIP3-OH2-OT SOLV-670-TIP3-H2-HT + 1784 72 2442 2443 # SOLV-671-TIP3-OH2-OT SOLV-671-TIP3-H1-HT + 1785 72 2442 2444 # SOLV-671-TIP3-OH2-OT SOLV-671-TIP3-H2-HT + 1786 72 2445 2446 # SOLV-672-TIP3-OH2-OT SOLV-672-TIP3-H1-HT + 1787 72 2445 2447 # SOLV-672-TIP3-OH2-OT SOLV-672-TIP3-H2-HT + 1788 72 2448 2449 # SOLV-673-TIP3-OH2-OT SOLV-673-TIP3-H1-HT + 1789 72 2448 2450 # SOLV-673-TIP3-OH2-OT SOLV-673-TIP3-H2-HT + 1790 72 2451 2452 # SOLV-674-TIP3-OH2-OT SOLV-674-TIP3-H1-HT + 1791 72 2451 2453 # SOLV-674-TIP3-OH2-OT SOLV-674-TIP3-H2-HT + 1792 72 2454 2455 # SOLV-675-TIP3-OH2-OT SOLV-675-TIP3-H1-HT + 1793 72 2454 2456 # SOLV-675-TIP3-OH2-OT SOLV-675-TIP3-H2-HT + 1794 72 2457 2458 # SOLV-676-TIP3-OH2-OT SOLV-676-TIP3-H1-HT + 1795 72 2457 2459 # SOLV-676-TIP3-OH2-OT SOLV-676-TIP3-H2-HT + 1796 72 2460 2461 # SOLV-677-TIP3-OH2-OT SOLV-677-TIP3-H1-HT + 1797 72 2460 2462 # SOLV-677-TIP3-OH2-OT SOLV-677-TIP3-H2-HT + 1798 72 2463 2464 # SOLV-678-TIP3-OH2-OT SOLV-678-TIP3-H1-HT + 1799 72 2463 2465 # SOLV-678-TIP3-OH2-OT SOLV-678-TIP3-H2-HT + 1800 72 2466 2467 # SOLV-679-TIP3-OH2-OT SOLV-679-TIP3-H1-HT + 1801 72 2466 2468 # SOLV-679-TIP3-OH2-OT SOLV-679-TIP3-H2-HT + 1802 72 2469 2470 # SOLV-680-TIP3-OH2-OT SOLV-680-TIP3-H1-HT + 1803 72 2469 2471 # SOLV-680-TIP3-OH2-OT SOLV-680-TIP3-H2-HT + 1804 72 2472 2473 # SOLV-681-TIP3-OH2-OT SOLV-681-TIP3-H1-HT + 1805 72 2472 2474 # SOLV-681-TIP3-OH2-OT SOLV-681-TIP3-H2-HT + 1806 72 2475 2476 # SOLV-682-TIP3-OH2-OT SOLV-682-TIP3-H1-HT + 1807 72 2475 2477 # SOLV-682-TIP3-OH2-OT SOLV-682-TIP3-H2-HT + 1808 72 2478 2479 # SOLV-683-TIP3-OH2-OT SOLV-683-TIP3-H1-HT + 1809 72 2478 2480 # SOLV-683-TIP3-OH2-OT SOLV-683-TIP3-H2-HT + 1810 72 2481 2482 # SOLV-684-TIP3-OH2-OT SOLV-684-TIP3-H1-HT + 1811 72 2481 2483 # SOLV-684-TIP3-OH2-OT SOLV-684-TIP3-H2-HT + 1812 72 2484 2485 # SOLV-685-TIP3-OH2-OT SOLV-685-TIP3-H1-HT + 1813 72 2484 2486 # SOLV-685-TIP3-OH2-OT SOLV-685-TIP3-H2-HT + 1814 72 2487 2488 # SOLV-686-TIP3-OH2-OT SOLV-686-TIP3-H1-HT + 1815 72 2487 2489 # SOLV-686-TIP3-OH2-OT SOLV-686-TIP3-H2-HT + 1816 72 2490 2491 # SOLV-687-TIP3-OH2-OT SOLV-687-TIP3-H1-HT + 1817 72 2490 2492 # SOLV-687-TIP3-OH2-OT SOLV-687-TIP3-H2-HT + 1818 72 2493 2494 # SOLV-688-TIP3-OH2-OT SOLV-688-TIP3-H1-HT + 1819 72 2493 2495 # SOLV-688-TIP3-OH2-OT SOLV-688-TIP3-H2-HT + 1820 72 2496 2497 # SOLV-689-TIP3-OH2-OT SOLV-689-TIP3-H1-HT + 1821 72 2496 2498 # SOLV-689-TIP3-OH2-OT SOLV-689-TIP3-H2-HT + 1822 72 2499 2500 # SOLV-690-TIP3-OH2-OT SOLV-690-TIP3-H1-HT + 1823 72 2499 2501 # SOLV-690-TIP3-OH2-OT SOLV-690-TIP3-H2-HT + 1824 72 2502 2503 # SOLV-691-TIP3-OH2-OT SOLV-691-TIP3-H1-HT + 1825 72 2502 2504 # SOLV-691-TIP3-OH2-OT SOLV-691-TIP3-H2-HT + 1826 72 2505 2506 # SOLV-692-TIP3-OH2-OT SOLV-692-TIP3-H1-HT + 1827 72 2505 2507 # SOLV-692-TIP3-OH2-OT SOLV-692-TIP3-H2-HT + 1828 72 2508 2509 # SOLV-693-TIP3-OH2-OT SOLV-693-TIP3-H1-HT + 1829 72 2508 2510 # SOLV-693-TIP3-OH2-OT SOLV-693-TIP3-H2-HT + 1830 72 2511 2512 # SOLV-694-TIP3-OH2-OT SOLV-694-TIP3-H1-HT + 1831 72 2511 2513 # SOLV-694-TIP3-OH2-OT SOLV-694-TIP3-H2-HT + 1832 72 2514 2515 # SOLV-695-TIP3-OH2-OT SOLV-695-TIP3-H1-HT + 1833 72 2514 2516 # SOLV-695-TIP3-OH2-OT SOLV-695-TIP3-H2-HT + 1834 72 2517 2518 # SOLV-696-TIP3-OH2-OT SOLV-696-TIP3-H1-HT + 1835 72 2517 2519 # SOLV-696-TIP3-OH2-OT SOLV-696-TIP3-H2-HT + 1836 72 2520 2521 # SOLV-697-TIP3-OH2-OT SOLV-697-TIP3-H1-HT + 1837 72 2520 2522 # SOLV-697-TIP3-OH2-OT SOLV-697-TIP3-H2-HT + 1838 72 2523 2524 # SOLV-698-TIP3-OH2-OT SOLV-698-TIP3-H1-HT + 1839 72 2523 2525 # SOLV-698-TIP3-OH2-OT SOLV-698-TIP3-H2-HT + 1840 72 2526 2527 # SOLV-699-TIP3-OH2-OT SOLV-699-TIP3-H1-HT + 1841 72 2526 2528 # SOLV-699-TIP3-OH2-OT SOLV-699-TIP3-H2-HT + 1842 72 2529 2530 # SOLV-700-TIP3-OH2-OT SOLV-700-TIP3-H1-HT + 1843 72 2529 2531 # SOLV-700-TIP3-OH2-OT SOLV-700-TIP3-H2-HT + 1844 72 2532 2533 # SOLV-701-TIP3-OH2-OT SOLV-701-TIP3-H1-HT + 1845 72 2532 2534 # SOLV-701-TIP3-OH2-OT SOLV-701-TIP3-H2-HT + 1846 72 2535 2536 # SOLV-702-TIP3-OH2-OT SOLV-702-TIP3-H1-HT + 1847 72 2535 2537 # SOLV-702-TIP3-OH2-OT SOLV-702-TIP3-H2-HT + 1848 72 2538 2539 # SOLV-703-TIP3-OH2-OT SOLV-703-TIP3-H1-HT + 1849 72 2538 2540 # SOLV-703-TIP3-OH2-OT SOLV-703-TIP3-H2-HT + 1850 72 2541 2542 # SOLV-704-TIP3-OH2-OT SOLV-704-TIP3-H1-HT + 1851 72 2541 2543 # SOLV-704-TIP3-OH2-OT SOLV-704-TIP3-H2-HT + 1852 72 2544 2545 # SOLV-705-TIP3-OH2-OT SOLV-705-TIP3-H1-HT + 1853 72 2544 2546 # SOLV-705-TIP3-OH2-OT SOLV-705-TIP3-H2-HT + 1854 72 2547 2548 # SOLV-706-TIP3-OH2-OT SOLV-706-TIP3-H1-HT + 1855 72 2547 2549 # SOLV-706-TIP3-OH2-OT SOLV-706-TIP3-H2-HT + 1856 72 2550 2551 # SOLV-707-TIP3-OH2-OT SOLV-707-TIP3-H1-HT + 1857 72 2550 2552 # SOLV-707-TIP3-OH2-OT SOLV-707-TIP3-H2-HT + 1858 72 2553 2554 # SOLV-708-TIP3-OH2-OT SOLV-708-TIP3-H1-HT + 1859 72 2553 2555 # SOLV-708-TIP3-OH2-OT SOLV-708-TIP3-H2-HT + 1860 72 2556 2557 # SOLV-709-TIP3-OH2-OT SOLV-709-TIP3-H1-HT + 1861 72 2556 2558 # SOLV-709-TIP3-OH2-OT SOLV-709-TIP3-H2-HT + 1862 72 2559 2560 # SOLV-710-TIP3-OH2-OT SOLV-710-TIP3-H1-HT + 1863 72 2559 2561 # SOLV-710-TIP3-OH2-OT SOLV-710-TIP3-H2-HT + 1864 72 2562 2563 # SOLV-711-TIP3-OH2-OT SOLV-711-TIP3-H1-HT + 1865 72 2562 2564 # SOLV-711-TIP3-OH2-OT SOLV-711-TIP3-H2-HT + 1866 72 2565 2566 # SOLV-712-TIP3-OH2-OT SOLV-712-TIP3-H1-HT + 1867 72 2565 2567 # SOLV-712-TIP3-OH2-OT SOLV-712-TIP3-H2-HT + 1868 72 2568 2569 # SOLV-713-TIP3-OH2-OT SOLV-713-TIP3-H1-HT + 1869 72 2568 2570 # SOLV-713-TIP3-OH2-OT SOLV-713-TIP3-H2-HT + 1870 72 2571 2572 # SOLV-714-TIP3-OH2-OT SOLV-714-TIP3-H1-HT + 1871 72 2571 2573 # SOLV-714-TIP3-OH2-OT SOLV-714-TIP3-H2-HT + 1872 72 2574 2575 # SOLV-715-TIP3-OH2-OT SOLV-715-TIP3-H1-HT + 1873 72 2574 2576 # SOLV-715-TIP3-OH2-OT SOLV-715-TIP3-H2-HT + 1874 72 2577 2578 # SOLV-716-TIP3-OH2-OT SOLV-716-TIP3-H1-HT + 1875 72 2577 2579 # SOLV-716-TIP3-OH2-OT SOLV-716-TIP3-H2-HT + 1876 72 2580 2581 # SOLV-717-TIP3-OH2-OT SOLV-717-TIP3-H1-HT + 1877 72 2580 2582 # SOLV-717-TIP3-OH2-OT SOLV-717-TIP3-H2-HT + 1878 72 2583 2584 # SOLV-718-TIP3-OH2-OT SOLV-718-TIP3-H1-HT + 1879 72 2583 2585 # SOLV-718-TIP3-OH2-OT SOLV-718-TIP3-H2-HT + 1880 72 2586 2587 # SOLV-719-TIP3-OH2-OT SOLV-719-TIP3-H1-HT + 1881 72 2586 2588 # SOLV-719-TIP3-OH2-OT SOLV-719-TIP3-H2-HT + 1882 72 2589 2590 # SOLV-720-TIP3-OH2-OT SOLV-720-TIP3-H1-HT + 1883 72 2589 2591 # SOLV-720-TIP3-OH2-OT SOLV-720-TIP3-H2-HT + 1884 72 2592 2593 # SOLV-721-TIP3-OH2-OT SOLV-721-TIP3-H1-HT + 1885 72 2592 2594 # SOLV-721-TIP3-OH2-OT SOLV-721-TIP3-H2-HT + 1886 72 2595 2596 # SOLV-722-TIP3-OH2-OT SOLV-722-TIP3-H1-HT + 1887 72 2595 2597 # SOLV-722-TIP3-OH2-OT SOLV-722-TIP3-H2-HT + 1888 72 2598 2599 # SOLV-723-TIP3-OH2-OT SOLV-723-TIP3-H1-HT + 1889 72 2598 2600 # SOLV-723-TIP3-OH2-OT SOLV-723-TIP3-H2-HT + 1890 72 2601 2602 # SOLV-724-TIP3-OH2-OT SOLV-724-TIP3-H1-HT + 1891 72 2601 2603 # SOLV-724-TIP3-OH2-OT SOLV-724-TIP3-H2-HT + 1892 72 2604 2605 # SOLV-725-TIP3-OH2-OT SOLV-725-TIP3-H1-HT + 1893 72 2604 2606 # SOLV-725-TIP3-OH2-OT SOLV-725-TIP3-H2-HT + 1894 72 2607 2608 # SOLV-726-TIP3-OH2-OT SOLV-726-TIP3-H1-HT + 1895 72 2607 2609 # SOLV-726-TIP3-OH2-OT SOLV-726-TIP3-H2-HT + 1896 72 2610 2611 # SOLV-727-TIP3-OH2-OT SOLV-727-TIP3-H1-HT + 1897 72 2610 2612 # SOLV-727-TIP3-OH2-OT SOLV-727-TIP3-H2-HT + 1898 72 2613 2614 # SOLV-728-TIP3-OH2-OT SOLV-728-TIP3-H1-HT + 1899 72 2613 2615 # SOLV-728-TIP3-OH2-OT SOLV-728-TIP3-H2-HT + 1900 72 2616 2617 # SOLV-729-TIP3-OH2-OT SOLV-729-TIP3-H1-HT + 1901 72 2616 2618 # SOLV-729-TIP3-OH2-OT SOLV-729-TIP3-H2-HT + 1902 72 2619 2620 # SOLV-730-TIP3-OH2-OT SOLV-730-TIP3-H1-HT + 1903 72 2619 2621 # SOLV-730-TIP3-OH2-OT SOLV-730-TIP3-H2-HT + 1904 72 2622 2623 # SOLV-731-TIP3-OH2-OT SOLV-731-TIP3-H1-HT + 1905 72 2622 2624 # SOLV-731-TIP3-OH2-OT SOLV-731-TIP3-H2-HT + 1906 72 2625 2626 # SOLV-732-TIP3-OH2-OT SOLV-732-TIP3-H1-HT + 1907 72 2625 2627 # SOLV-732-TIP3-OH2-OT SOLV-732-TIP3-H2-HT + 1908 72 2628 2629 # SOLV-733-TIP3-OH2-OT SOLV-733-TIP3-H1-HT + 1909 72 2628 2630 # SOLV-733-TIP3-OH2-OT SOLV-733-TIP3-H2-HT + 1910 72 2631 2632 # SOLV-734-TIP3-OH2-OT SOLV-734-TIP3-H1-HT + 1911 72 2631 2633 # SOLV-734-TIP3-OH2-OT SOLV-734-TIP3-H2-HT + 1912 72 2634 2635 # SOLV-735-TIP3-OH2-OT SOLV-735-TIP3-H1-HT + 1913 72 2634 2636 # SOLV-735-TIP3-OH2-OT SOLV-735-TIP3-H2-HT + 1914 72 2637 2638 # SOLV-736-TIP3-OH2-OT SOLV-736-TIP3-H1-HT + 1915 72 2637 2639 # SOLV-736-TIP3-OH2-OT SOLV-736-TIP3-H2-HT + 1916 72 2640 2641 # SOLV-737-TIP3-OH2-OT SOLV-737-TIP3-H1-HT + 1917 72 2640 2642 # SOLV-737-TIP3-OH2-OT SOLV-737-TIP3-H2-HT + 1918 72 2643 2644 # SOLV-738-TIP3-OH2-OT SOLV-738-TIP3-H1-HT + 1919 72 2643 2645 # SOLV-738-TIP3-OH2-OT SOLV-738-TIP3-H2-HT + 1920 72 2646 2647 # SOLV-739-TIP3-OH2-OT SOLV-739-TIP3-H1-HT + 1921 72 2646 2648 # SOLV-739-TIP3-OH2-OT SOLV-739-TIP3-H2-HT + 1922 72 2649 2650 # SOLV-740-TIP3-OH2-OT SOLV-740-TIP3-H1-HT + 1923 72 2649 2651 # SOLV-740-TIP3-OH2-OT SOLV-740-TIP3-H2-HT + 1924 72 2652 2653 # SOLV-741-TIP3-OH2-OT SOLV-741-TIP3-H1-HT + 1925 72 2652 2654 # SOLV-741-TIP3-OH2-OT SOLV-741-TIP3-H2-HT + 1926 72 2655 2656 # SOLV-742-TIP3-OH2-OT SOLV-742-TIP3-H1-HT + 1927 72 2655 2657 # SOLV-742-TIP3-OH2-OT SOLV-742-TIP3-H2-HT + 1928 72 2658 2659 # SOLV-743-TIP3-OH2-OT SOLV-743-TIP3-H1-HT + 1929 72 2658 2660 # SOLV-743-TIP3-OH2-OT SOLV-743-TIP3-H2-HT + 1930 72 2661 2662 # SOLV-744-TIP3-OH2-OT SOLV-744-TIP3-H1-HT + 1931 72 2661 2663 # SOLV-744-TIP3-OH2-OT SOLV-744-TIP3-H2-HT + 1932 72 2664 2665 # SOLV-745-TIP3-OH2-OT SOLV-745-TIP3-H1-HT + 1933 72 2664 2666 # SOLV-745-TIP3-OH2-OT SOLV-745-TIP3-H2-HT + 1934 72 2667 2668 # SOLV-746-TIP3-OH2-OT SOLV-746-TIP3-H1-HT + 1935 72 2667 2669 # SOLV-746-TIP3-OH2-OT SOLV-746-TIP3-H2-HT + 1936 72 2670 2671 # SOLV-747-TIP3-OH2-OT SOLV-747-TIP3-H1-HT + 1937 72 2670 2672 # SOLV-747-TIP3-OH2-OT SOLV-747-TIP3-H2-HT + 1938 72 2673 2674 # SOLV-748-TIP3-OH2-OT SOLV-748-TIP3-H1-HT + 1939 72 2673 2675 # SOLV-748-TIP3-OH2-OT SOLV-748-TIP3-H2-HT + 1940 72 2676 2677 # SOLV-749-TIP3-OH2-OT SOLV-749-TIP3-H1-HT + 1941 72 2676 2678 # SOLV-749-TIP3-OH2-OT SOLV-749-TIP3-H2-HT + 1942 72 2679 2680 # SOLV-750-TIP3-OH2-OT SOLV-750-TIP3-H1-HT + 1943 72 2679 2681 # SOLV-750-TIP3-OH2-OT SOLV-750-TIP3-H2-HT + 1944 72 2682 2683 # SOLV-751-TIP3-OH2-OT SOLV-751-TIP3-H1-HT + 1945 72 2682 2684 # SOLV-751-TIP3-OH2-OT SOLV-751-TIP3-H2-HT + 1946 72 2685 2686 # SOLV-752-TIP3-OH2-OT SOLV-752-TIP3-H1-HT + 1947 72 2685 2687 # SOLV-752-TIP3-OH2-OT SOLV-752-TIP3-H2-HT + 1948 72 2688 2689 # SOLV-753-TIP3-OH2-OT SOLV-753-TIP3-H1-HT + 1949 72 2688 2690 # SOLV-753-TIP3-OH2-OT SOLV-753-TIP3-H2-HT + 1950 72 2691 2692 # SOLV-754-TIP3-OH2-OT SOLV-754-TIP3-H1-HT + 1951 72 2691 2693 # SOLV-754-TIP3-OH2-OT SOLV-754-TIP3-H2-HT + 1952 72 2694 2695 # SOLV-755-TIP3-OH2-OT SOLV-755-TIP3-H1-HT + 1953 72 2694 2696 # SOLV-755-TIP3-OH2-OT SOLV-755-TIP3-H2-HT + 1954 72 2697 2698 # SOLV-756-TIP3-OH2-OT SOLV-756-TIP3-H1-HT + 1955 72 2697 2699 # SOLV-756-TIP3-OH2-OT SOLV-756-TIP3-H2-HT + 1956 72 2700 2701 # SOLV-757-TIP3-OH2-OT SOLV-757-TIP3-H1-HT + 1957 72 2700 2702 # SOLV-757-TIP3-OH2-OT SOLV-757-TIP3-H2-HT + 1958 72 2703 2704 # SOLV-758-TIP3-OH2-OT SOLV-758-TIP3-H1-HT + 1959 72 2703 2705 # SOLV-758-TIP3-OH2-OT SOLV-758-TIP3-H2-HT + 1960 72 2706 2707 # SOLV-759-TIP3-OH2-OT SOLV-759-TIP3-H1-HT + 1961 72 2706 2708 # SOLV-759-TIP3-OH2-OT SOLV-759-TIP3-H2-HT + 1962 72 2709 2710 # SOLV-760-TIP3-OH2-OT SOLV-760-TIP3-H1-HT + 1963 72 2709 2711 # SOLV-760-TIP3-OH2-OT SOLV-760-TIP3-H2-HT + 1964 72 2712 2713 # SOLV-761-TIP3-OH2-OT SOLV-761-TIP3-H1-HT + 1965 72 2712 2714 # SOLV-761-TIP3-OH2-OT SOLV-761-TIP3-H2-HT + 1966 72 2715 2716 # SOLV-762-TIP3-OH2-OT SOLV-762-TIP3-H1-HT + 1967 72 2715 2717 # SOLV-762-TIP3-OH2-OT SOLV-762-TIP3-H2-HT + 1968 72 2718 2719 # SOLV-763-TIP3-OH2-OT SOLV-763-TIP3-H1-HT + 1969 72 2718 2720 # SOLV-763-TIP3-OH2-OT SOLV-763-TIP3-H2-HT + 1970 72 2721 2722 # SOLV-764-TIP3-OH2-OT SOLV-764-TIP3-H1-HT + 1971 72 2721 2723 # SOLV-764-TIP3-OH2-OT SOLV-764-TIP3-H2-HT + 1972 72 2724 2725 # SOLV-765-TIP3-OH2-OT SOLV-765-TIP3-H1-HT + 1973 72 2724 2726 # SOLV-765-TIP3-OH2-OT SOLV-765-TIP3-H2-HT + 1974 72 2727 2728 # SOLV-766-TIP3-OH2-OT SOLV-766-TIP3-H1-HT + 1975 72 2727 2729 # SOLV-766-TIP3-OH2-OT SOLV-766-TIP3-H2-HT + 1976 72 2730 2731 # SOLV-767-TIP3-OH2-OT SOLV-767-TIP3-H1-HT + 1977 72 2730 2732 # SOLV-767-TIP3-OH2-OT SOLV-767-TIP3-H2-HT + 1978 72 2733 2734 # SOLV-768-TIP3-OH2-OT SOLV-768-TIP3-H1-HT + 1979 72 2733 2735 # SOLV-768-TIP3-OH2-OT SOLV-768-TIP3-H2-HT + 1980 72 2736 2737 # SOLV-769-TIP3-OH2-OT SOLV-769-TIP3-H1-HT + 1981 72 2736 2738 # SOLV-769-TIP3-OH2-OT SOLV-769-TIP3-H2-HT + 1982 72 2739 2740 # SOLV-770-TIP3-OH2-OT SOLV-770-TIP3-H1-HT + 1983 72 2739 2741 # SOLV-770-TIP3-OH2-OT SOLV-770-TIP3-H2-HT + 1984 72 2742 2743 # SOLV-771-TIP3-OH2-OT SOLV-771-TIP3-H1-HT + 1985 72 2742 2744 # SOLV-771-TIP3-OH2-OT SOLV-771-TIP3-H2-HT + 1986 72 2745 2746 # SOLV-772-TIP3-OH2-OT SOLV-772-TIP3-H1-HT + 1987 72 2745 2747 # SOLV-772-TIP3-OH2-OT SOLV-772-TIP3-H2-HT + 1988 72 2748 2749 # SOLV-773-TIP3-OH2-OT SOLV-773-TIP3-H1-HT + 1989 72 2748 2750 # SOLV-773-TIP3-OH2-OT SOLV-773-TIP3-H2-HT + 1990 72 2751 2752 # SOLV-774-TIP3-OH2-OT SOLV-774-TIP3-H1-HT + 1991 72 2751 2753 # SOLV-774-TIP3-OH2-OT SOLV-774-TIP3-H2-HT + 1992 72 2754 2755 # SOLV-775-TIP3-OH2-OT SOLV-775-TIP3-H1-HT + 1993 72 2754 2756 # SOLV-775-TIP3-OH2-OT SOLV-775-TIP3-H2-HT + 1994 72 2757 2758 # SOLV-776-TIP3-OH2-OT SOLV-776-TIP3-H1-HT + 1995 72 2757 2759 # SOLV-776-TIP3-OH2-OT SOLV-776-TIP3-H2-HT + 1996 72 2760 2761 # SOLV-777-TIP3-OH2-OT SOLV-777-TIP3-H1-HT + 1997 72 2760 2762 # SOLV-777-TIP3-OH2-OT SOLV-777-TIP3-H2-HT + 1998 72 2763 2764 # SOLV-778-TIP3-OH2-OT SOLV-778-TIP3-H1-HT + 1999 72 2763 2765 # SOLV-778-TIP3-OH2-OT SOLV-778-TIP3-H2-HT + 2000 72 2766 2767 # SOLV-779-TIP3-OH2-OT SOLV-779-TIP3-H1-HT + 2001 72 2766 2768 # SOLV-779-TIP3-OH2-OT SOLV-779-TIP3-H2-HT + 2002 72 2769 2770 # SOLV-780-TIP3-OH2-OT SOLV-780-TIP3-H1-HT + 2003 72 2769 2771 # SOLV-780-TIP3-OH2-OT SOLV-780-TIP3-H2-HT + 2004 72 2772 2773 # SOLV-781-TIP3-OH2-OT SOLV-781-TIP3-H1-HT + 2005 72 2772 2774 # SOLV-781-TIP3-OH2-OT SOLV-781-TIP3-H2-HT + 2006 72 2775 2776 # SOLV-782-TIP3-OH2-OT SOLV-782-TIP3-H1-HT + 2007 72 2775 2777 # SOLV-782-TIP3-OH2-OT SOLV-782-TIP3-H2-HT + 2008 72 2778 2779 # SOLV-783-TIP3-OH2-OT SOLV-783-TIP3-H1-HT + 2009 72 2778 2780 # SOLV-783-TIP3-OH2-OT SOLV-783-TIP3-H2-HT + 2010 72 2781 2782 # SOLV-784-TIP3-OH2-OT SOLV-784-TIP3-H1-HT + 2011 72 2781 2783 # SOLV-784-TIP3-OH2-OT SOLV-784-TIP3-H2-HT + 2012 72 2784 2785 # SOLV-785-TIP3-OH2-OT SOLV-785-TIP3-H1-HT + 2013 72 2784 2786 # SOLV-785-TIP3-OH2-OT SOLV-785-TIP3-H2-HT + 2014 72 2787 2788 # SOLV-786-TIP3-OH2-OT SOLV-786-TIP3-H1-HT + 2015 72 2787 2789 # SOLV-786-TIP3-OH2-OT SOLV-786-TIP3-H2-HT + 2016 72 2790 2791 # SOLV-787-TIP3-OH2-OT SOLV-787-TIP3-H1-HT + 2017 72 2790 2792 # SOLV-787-TIP3-OH2-OT SOLV-787-TIP3-H2-HT + 2018 72 2793 2794 # SOLV-788-TIP3-OH2-OT SOLV-788-TIP3-H1-HT + 2019 72 2793 2795 # SOLV-788-TIP3-OH2-OT SOLV-788-TIP3-H2-HT + 2020 72 2796 2797 # SOLV-789-TIP3-OH2-OT SOLV-789-TIP3-H1-HT + 2021 72 2796 2798 # SOLV-789-TIP3-OH2-OT SOLV-789-TIP3-H2-HT + 2022 72 2799 2800 # SOLV-790-TIP3-OH2-OT SOLV-790-TIP3-H1-HT + 2023 72 2799 2801 # SOLV-790-TIP3-OH2-OT SOLV-790-TIP3-H2-HT + 2024 72 2802 2803 # SOLV-791-TIP3-OH2-OT SOLV-791-TIP3-H1-HT + 2025 72 2802 2804 # SOLV-791-TIP3-OH2-OT SOLV-791-TIP3-H2-HT + 2026 72 2805 2806 # SOLV-792-TIP3-OH2-OT SOLV-792-TIP3-H1-HT + 2027 72 2805 2807 # SOLV-792-TIP3-OH2-OT SOLV-792-TIP3-H2-HT + 2028 72 2808 2809 # SOLV-793-TIP3-OH2-OT SOLV-793-TIP3-H1-HT + 2029 72 2808 2810 # SOLV-793-TIP3-OH2-OT SOLV-793-TIP3-H2-HT + 2030 72 2811 2812 # SOLV-794-TIP3-OH2-OT SOLV-794-TIP3-H1-HT + 2031 72 2811 2813 # SOLV-794-TIP3-OH2-OT SOLV-794-TIP3-H2-HT + 2032 72 2814 2815 # SOLV-795-TIP3-OH2-OT SOLV-795-TIP3-H1-HT + 2033 72 2814 2816 # SOLV-795-TIP3-OH2-OT SOLV-795-TIP3-H2-HT + 2034 72 2817 2818 # SOLV-796-TIP3-OH2-OT SOLV-796-TIP3-H1-HT + 2035 72 2817 2819 # SOLV-796-TIP3-OH2-OT SOLV-796-TIP3-H2-HT + 2036 72 2820 2821 # SOLV-797-TIP3-OH2-OT SOLV-797-TIP3-H1-HT + 2037 72 2820 2822 # SOLV-797-TIP3-OH2-OT SOLV-797-TIP3-H2-HT + 2038 72 2823 2824 # SOLV-798-TIP3-OH2-OT SOLV-798-TIP3-H1-HT + 2039 72 2823 2825 # SOLV-798-TIP3-OH2-OT SOLV-798-TIP3-H2-HT + 2040 72 2826 2827 # SOLV-799-TIP3-OH2-OT SOLV-799-TIP3-H1-HT + 2041 72 2826 2828 # SOLV-799-TIP3-OH2-OT SOLV-799-TIP3-H2-HT + 2042 72 2829 2830 # SOLV-800-TIP3-OH2-OT SOLV-800-TIP3-H1-HT + 2043 72 2829 2831 # SOLV-800-TIP3-OH2-OT SOLV-800-TIP3-H2-HT + 2044 72 2832 2833 # SOLV-801-TIP3-OH2-OT SOLV-801-TIP3-H1-HT + 2045 72 2832 2834 # SOLV-801-TIP3-OH2-OT SOLV-801-TIP3-H2-HT + 2046 72 2835 2836 # SOLV-802-TIP3-OH2-OT SOLV-802-TIP3-H1-HT + 2047 72 2835 2837 # SOLV-802-TIP3-OH2-OT SOLV-802-TIP3-H2-HT + 2048 72 2838 2839 # SOLV-803-TIP3-OH2-OT SOLV-803-TIP3-H1-HT + 2049 72 2838 2840 # SOLV-803-TIP3-OH2-OT SOLV-803-TIP3-H2-HT + 2050 72 2841 2842 # SOLV-804-TIP3-OH2-OT SOLV-804-TIP3-H1-HT + 2051 72 2841 2843 # SOLV-804-TIP3-OH2-OT SOLV-804-TIP3-H2-HT + 2052 72 2844 2845 # SOLV-805-TIP3-OH2-OT SOLV-805-TIP3-H1-HT + 2053 72 2844 2846 # SOLV-805-TIP3-OH2-OT SOLV-805-TIP3-H2-HT + 2054 72 2847 2848 # SOLV-806-TIP3-OH2-OT SOLV-806-TIP3-H1-HT + 2055 72 2847 2849 # SOLV-806-TIP3-OH2-OT SOLV-806-TIP3-H2-HT + 2056 72 2850 2851 # SOLV-807-TIP3-OH2-OT SOLV-807-TIP3-H1-HT + 2057 72 2850 2852 # SOLV-807-TIP3-OH2-OT SOLV-807-TIP3-H2-HT + 2058 72 2853 2854 # SOLV-808-TIP3-OH2-OT SOLV-808-TIP3-H1-HT + 2059 72 2853 2855 # SOLV-808-TIP3-OH2-OT SOLV-808-TIP3-H2-HT + 2060 72 2856 2857 # SOLV-809-TIP3-OH2-OT SOLV-809-TIP3-H1-HT + 2061 72 2856 2858 # SOLV-809-TIP3-OH2-OT SOLV-809-TIP3-H2-HT + 2062 72 2859 2860 # SOLV-810-TIP3-OH2-OT SOLV-810-TIP3-H1-HT + 2063 72 2859 2861 # SOLV-810-TIP3-OH2-OT SOLV-810-TIP3-H2-HT + 2064 72 2862 2863 # SOLV-811-TIP3-OH2-OT SOLV-811-TIP3-H1-HT + 2065 72 2862 2864 # SOLV-811-TIP3-OH2-OT SOLV-811-TIP3-H2-HT + 2066 72 2865 2866 # SOLV-812-TIP3-OH2-OT SOLV-812-TIP3-H1-HT + 2067 72 2865 2867 # SOLV-812-TIP3-OH2-OT SOLV-812-TIP3-H2-HT + 2068 72 2868 2869 # SOLV-813-TIP3-OH2-OT SOLV-813-TIP3-H1-HT + 2069 72 2868 2870 # SOLV-813-TIP3-OH2-OT SOLV-813-TIP3-H2-HT + 2070 72 2871 2872 # SOLV-814-TIP3-OH2-OT SOLV-814-TIP3-H1-HT + 2071 72 2871 2873 # SOLV-814-TIP3-OH2-OT SOLV-814-TIP3-H2-HT + 2072 72 2874 2875 # SOLV-815-TIP3-OH2-OT SOLV-815-TIP3-H1-HT + 2073 72 2874 2876 # SOLV-815-TIP3-OH2-OT SOLV-815-TIP3-H2-HT + 2074 72 2877 2878 # SOLV-816-TIP3-OH2-OT SOLV-816-TIP3-H1-HT + 2075 72 2877 2879 # SOLV-816-TIP3-OH2-OT SOLV-816-TIP3-H2-HT + 2076 72 2880 2881 # SOLV-817-TIP3-OH2-OT SOLV-817-TIP3-H1-HT + 2077 72 2880 2882 # SOLV-817-TIP3-OH2-OT SOLV-817-TIP3-H2-HT + 2078 72 2883 2884 # SOLV-818-TIP3-OH2-OT SOLV-818-TIP3-H1-HT + 2079 72 2883 2885 # SOLV-818-TIP3-OH2-OT SOLV-818-TIP3-H2-HT + 2080 72 2886 2887 # SOLV-819-TIP3-OH2-OT SOLV-819-TIP3-H1-HT + 2081 72 2886 2888 # SOLV-819-TIP3-OH2-OT SOLV-819-TIP3-H2-HT + 2082 72 2889 2890 # SOLV-820-TIP3-OH2-OT SOLV-820-TIP3-H1-HT + 2083 72 2889 2891 # SOLV-820-TIP3-OH2-OT SOLV-820-TIP3-H2-HT + 2084 72 2892 2893 # SOLV-821-TIP3-OH2-OT SOLV-821-TIP3-H1-HT + 2085 72 2892 2894 # SOLV-821-TIP3-OH2-OT SOLV-821-TIP3-H2-HT + 2086 72 2895 2896 # SOLV-822-TIP3-OH2-OT SOLV-822-TIP3-H1-HT + 2087 72 2895 2897 # SOLV-822-TIP3-OH2-OT SOLV-822-TIP3-H2-HT + 2088 72 2898 2899 # SOLV-823-TIP3-OH2-OT SOLV-823-TIP3-H1-HT + 2089 72 2898 2900 # SOLV-823-TIP3-OH2-OT SOLV-823-TIP3-H2-HT + 2090 72 2901 2902 # SOLV-824-TIP3-OH2-OT SOLV-824-TIP3-H1-HT + 2091 72 2901 2903 # SOLV-824-TIP3-OH2-OT SOLV-824-TIP3-H2-HT + 2092 72 2904 2905 # SOLV-825-TIP3-OH2-OT SOLV-825-TIP3-H1-HT + 2093 72 2904 2906 # SOLV-825-TIP3-OH2-OT SOLV-825-TIP3-H2-HT + 2094 72 2907 2908 # SOLV-826-TIP3-OH2-OT SOLV-826-TIP3-H1-HT + 2095 72 2907 2909 # SOLV-826-TIP3-OH2-OT SOLV-826-TIP3-H2-HT + 2096 72 2910 2911 # SOLV-827-TIP3-OH2-OT SOLV-827-TIP3-H1-HT + 2097 72 2910 2912 # SOLV-827-TIP3-OH2-OT SOLV-827-TIP3-H2-HT + 2098 72 2913 2914 # SOLV-828-TIP3-OH2-OT SOLV-828-TIP3-H1-HT + 2099 72 2913 2915 # SOLV-828-TIP3-OH2-OT SOLV-828-TIP3-H2-HT + 2100 72 2916 2917 # SOLV-829-TIP3-OH2-OT SOLV-829-TIP3-H1-HT + 2101 72 2916 2918 # SOLV-829-TIP3-OH2-OT SOLV-829-TIP3-H2-HT + 2102 72 2919 2920 # SOLV-830-TIP3-OH2-OT SOLV-830-TIP3-H1-HT + 2103 72 2919 2921 # SOLV-830-TIP3-OH2-OT SOLV-830-TIP3-H2-HT + 2104 72 2922 2923 # SOLV-831-TIP3-OH2-OT SOLV-831-TIP3-H1-HT + 2105 72 2922 2924 # SOLV-831-TIP3-OH2-OT SOLV-831-TIP3-H2-HT + 2106 72 2925 2926 # SOLV-832-TIP3-OH2-OT SOLV-832-TIP3-H1-HT + 2107 72 2925 2927 # SOLV-832-TIP3-OH2-OT SOLV-832-TIP3-H2-HT + 2108 72 2928 2929 # SOLV-833-TIP3-OH2-OT SOLV-833-TIP3-H1-HT + 2109 72 2928 2930 # SOLV-833-TIP3-OH2-OT SOLV-833-TIP3-H2-HT + 2110 72 2931 2932 # SOLV-834-TIP3-OH2-OT SOLV-834-TIP3-H1-HT + 2111 72 2931 2933 # SOLV-834-TIP3-OH2-OT SOLV-834-TIP3-H2-HT + 2112 72 2934 2935 # SOLV-835-TIP3-OH2-OT SOLV-835-TIP3-H1-HT + 2113 72 2934 2936 # SOLV-835-TIP3-OH2-OT SOLV-835-TIP3-H2-HT + 2114 72 2937 2938 # SOLV-836-TIP3-OH2-OT SOLV-836-TIP3-H1-HT + 2115 72 2937 2939 # SOLV-836-TIP3-OH2-OT SOLV-836-TIP3-H2-HT + 2116 72 2940 2941 # SOLV-837-TIP3-OH2-OT SOLV-837-TIP3-H1-HT + 2117 72 2940 2942 # SOLV-837-TIP3-OH2-OT SOLV-837-TIP3-H2-HT + 2118 72 2943 2944 # SOLV-838-TIP3-OH2-OT SOLV-838-TIP3-H1-HT + 2119 72 2943 2945 # SOLV-838-TIP3-OH2-OT SOLV-838-TIP3-H2-HT + 2120 72 2946 2947 # SOLV-839-TIP3-OH2-OT SOLV-839-TIP3-H1-HT + 2121 72 2946 2948 # SOLV-839-TIP3-OH2-OT SOLV-839-TIP3-H2-HT + 2122 72 2949 2950 # SOLV-840-TIP3-OH2-OT SOLV-840-TIP3-H1-HT + 2123 72 2949 2951 # SOLV-840-TIP3-OH2-OT SOLV-840-TIP3-H2-HT + 2124 72 2952 2953 # SOLV-841-TIP3-OH2-OT SOLV-841-TIP3-H1-HT + 2125 72 2952 2954 # SOLV-841-TIP3-OH2-OT SOLV-841-TIP3-H2-HT + 2126 72 2955 2956 # SOLV-842-TIP3-OH2-OT SOLV-842-TIP3-H1-HT + 2127 72 2955 2957 # SOLV-842-TIP3-OH2-OT SOLV-842-TIP3-H2-HT + 2128 72 2958 2959 # SOLV-843-TIP3-OH2-OT SOLV-843-TIP3-H1-HT + 2129 72 2958 2960 # SOLV-843-TIP3-OH2-OT SOLV-843-TIP3-H2-HT + 2130 72 2961 2962 # SOLV-844-TIP3-OH2-OT SOLV-844-TIP3-H1-HT + 2131 72 2961 2963 # SOLV-844-TIP3-OH2-OT SOLV-844-TIP3-H2-HT + 2132 72 2964 2965 # SOLV-845-TIP3-OH2-OT SOLV-845-TIP3-H1-HT + 2133 72 2964 2966 # SOLV-845-TIP3-OH2-OT SOLV-845-TIP3-H2-HT + 2134 72 2967 2968 # SOLV-846-TIP3-OH2-OT SOLV-846-TIP3-H1-HT + 2135 72 2967 2969 # SOLV-846-TIP3-OH2-OT SOLV-846-TIP3-H2-HT + 2136 72 2970 2971 # SOLV-847-TIP3-OH2-OT SOLV-847-TIP3-H1-HT + 2137 72 2970 2972 # SOLV-847-TIP3-OH2-OT SOLV-847-TIP3-H2-HT + 2138 72 2973 2974 # SOLV-848-TIP3-OH2-OT SOLV-848-TIP3-H1-HT + 2139 72 2973 2975 # SOLV-848-TIP3-OH2-OT SOLV-848-TIP3-H2-HT + 2140 72 2976 2977 # SOLV-849-TIP3-OH2-OT SOLV-849-TIP3-H1-HT + 2141 72 2976 2978 # SOLV-849-TIP3-OH2-OT SOLV-849-TIP3-H2-HT + 2142 72 2979 2980 # SOLV-850-TIP3-OH2-OT SOLV-850-TIP3-H1-HT + 2143 72 2979 2981 # SOLV-850-TIP3-OH2-OT SOLV-850-TIP3-H2-HT + 2144 72 2982 2983 # SOLV-851-TIP3-OH2-OT SOLV-851-TIP3-H1-HT + 2145 72 2982 2984 # SOLV-851-TIP3-OH2-OT SOLV-851-TIP3-H2-HT + 2146 72 2985 2986 # SOLV-852-TIP3-OH2-OT SOLV-852-TIP3-H1-HT + 2147 72 2985 2987 # SOLV-852-TIP3-OH2-OT SOLV-852-TIP3-H2-HT + 2148 72 2988 2989 # SOLV-853-TIP3-OH2-OT SOLV-853-TIP3-H1-HT + 2149 72 2988 2990 # SOLV-853-TIP3-OH2-OT SOLV-853-TIP3-H2-HT + 2150 72 2991 2992 # SOLV-854-TIP3-OH2-OT SOLV-854-TIP3-H1-HT + 2151 72 2991 2993 # SOLV-854-TIP3-OH2-OT SOLV-854-TIP3-H2-HT + 2152 72 2994 2995 # SOLV-855-TIP3-OH2-OT SOLV-855-TIP3-H1-HT + 2153 72 2994 2996 # SOLV-855-TIP3-OH2-OT SOLV-855-TIP3-H2-HT + 2154 72 2997 2998 # SOLV-856-TIP3-OH2-OT SOLV-856-TIP3-H1-HT + 2155 72 2997 2999 # SOLV-856-TIP3-OH2-OT SOLV-856-TIP3-H2-HT + 2156 72 3000 3001 # SOLV-857-TIP3-OH2-OT SOLV-857-TIP3-H1-HT + 2157 72 3000 3002 # SOLV-857-TIP3-OH2-OT SOLV-857-TIP3-H2-HT + 2158 72 3003 3004 # SOLV-858-TIP3-OH2-OT SOLV-858-TIP3-H1-HT + 2159 72 3003 3005 # SOLV-858-TIP3-OH2-OT SOLV-858-TIP3-H2-HT + 2160 72 3006 3007 # SOLV-859-TIP3-OH2-OT SOLV-859-TIP3-H1-HT + 2161 72 3006 3008 # SOLV-859-TIP3-OH2-OT SOLV-859-TIP3-H2-HT + 2162 72 3009 3010 # SOLV-860-TIP3-OH2-OT SOLV-860-TIP3-H1-HT + 2163 72 3009 3011 # SOLV-860-TIP3-OH2-OT SOLV-860-TIP3-H2-HT + 2164 72 3012 3013 # SOLV-861-TIP3-OH2-OT SOLV-861-TIP3-H1-HT + 2165 72 3012 3014 # SOLV-861-TIP3-OH2-OT SOLV-861-TIP3-H2-HT + 2166 72 3015 3016 # SOLV-862-TIP3-OH2-OT SOLV-862-TIP3-H1-HT + 2167 72 3015 3017 # SOLV-862-TIP3-OH2-OT SOLV-862-TIP3-H2-HT + 2168 72 3018 3019 # SOLV-863-TIP3-OH2-OT SOLV-863-TIP3-H1-HT + 2169 72 3018 3020 # SOLV-863-TIP3-OH2-OT SOLV-863-TIP3-H2-HT + 2170 72 3021 3022 # SOLV-864-TIP3-OH2-OT SOLV-864-TIP3-H1-HT + 2171 72 3021 3023 # SOLV-864-TIP3-OH2-OT SOLV-864-TIP3-H2-HT + 2172 72 3024 3025 # SOLV-865-TIP3-OH2-OT SOLV-865-TIP3-H1-HT + 2173 72 3024 3026 # SOLV-865-TIP3-OH2-OT SOLV-865-TIP3-H2-HT + 2174 72 3027 3028 # SOLV-866-TIP3-OH2-OT SOLV-866-TIP3-H1-HT + 2175 72 3027 3029 # SOLV-866-TIP3-OH2-OT SOLV-866-TIP3-H2-HT + 2176 72 3030 3031 # SOLV-867-TIP3-OH2-OT SOLV-867-TIP3-H1-HT + 2177 72 3030 3032 # SOLV-867-TIP3-OH2-OT SOLV-867-TIP3-H2-HT + 2178 72 3033 3034 # SOLV-868-TIP3-OH2-OT SOLV-868-TIP3-H1-HT + 2179 72 3033 3035 # SOLV-868-TIP3-OH2-OT SOLV-868-TIP3-H2-HT + 2180 72 3036 3037 # SOLV-869-TIP3-OH2-OT SOLV-869-TIP3-H1-HT + 2181 72 3036 3038 # SOLV-869-TIP3-OH2-OT SOLV-869-TIP3-H2-HT + 2182 72 3039 3040 # SOLV-870-TIP3-OH2-OT SOLV-870-TIP3-H1-HT + 2183 72 3039 3041 # SOLV-870-TIP3-OH2-OT SOLV-870-TIP3-H2-HT + 2184 72 3042 3043 # SOLV-871-TIP3-OH2-OT SOLV-871-TIP3-H1-HT + 2185 72 3042 3044 # SOLV-871-TIP3-OH2-OT SOLV-871-TIP3-H2-HT + 2186 72 3045 3046 # SOLV-872-TIP3-OH2-OT SOLV-872-TIP3-H1-HT + 2187 72 3045 3047 # SOLV-872-TIP3-OH2-OT SOLV-872-TIP3-H2-HT + 2188 72 3048 3049 # SOLV-873-TIP3-OH2-OT SOLV-873-TIP3-H1-HT + 2189 72 3048 3050 # SOLV-873-TIP3-OH2-OT SOLV-873-TIP3-H2-HT + 2190 72 3051 3052 # SOLV-874-TIP3-OH2-OT SOLV-874-TIP3-H1-HT + 2191 72 3051 3053 # SOLV-874-TIP3-OH2-OT SOLV-874-TIP3-H2-HT + 2192 72 3054 3055 # SOLV-875-TIP3-OH2-OT SOLV-875-TIP3-H1-HT + 2193 72 3054 3056 # SOLV-875-TIP3-OH2-OT SOLV-875-TIP3-H2-HT + 2194 72 3057 3058 # SOLV-876-TIP3-OH2-OT SOLV-876-TIP3-H1-HT + 2195 72 3057 3059 # SOLV-876-TIP3-OH2-OT SOLV-876-TIP3-H2-HT + 2196 72 3060 3061 # SOLV-877-TIP3-OH2-OT SOLV-877-TIP3-H1-HT + 2197 72 3060 3062 # SOLV-877-TIP3-OH2-OT SOLV-877-TIP3-H2-HT + 2198 72 3063 3064 # SOLV-878-TIP3-OH2-OT SOLV-878-TIP3-H1-HT + 2199 72 3063 3065 # SOLV-878-TIP3-OH2-OT SOLV-878-TIP3-H2-HT + 2200 72 3066 3067 # SOLV-879-TIP3-OH2-OT SOLV-879-TIP3-H1-HT + 2201 72 3066 3068 # SOLV-879-TIP3-OH2-OT SOLV-879-TIP3-H2-HT + 2202 72 3069 3070 # SOLV-880-TIP3-OH2-OT SOLV-880-TIP3-H1-HT + 2203 72 3069 3071 # SOLV-880-TIP3-OH2-OT SOLV-880-TIP3-H2-HT + 2204 72 3072 3073 # SOLV-881-TIP3-OH2-OT SOLV-881-TIP3-H1-HT + 2205 72 3072 3074 # SOLV-881-TIP3-OH2-OT SOLV-881-TIP3-H2-HT + 2206 72 3075 3076 # SOLV-882-TIP3-OH2-OT SOLV-882-TIP3-H1-HT + 2207 72 3075 3077 # SOLV-882-TIP3-OH2-OT SOLV-882-TIP3-H2-HT + 2208 72 3078 3079 # SOLV-883-TIP3-OH2-OT SOLV-883-TIP3-H1-HT + 2209 72 3078 3080 # SOLV-883-TIP3-OH2-OT SOLV-883-TIP3-H2-HT + 2210 72 3081 3082 # SOLV-884-TIP3-OH2-OT SOLV-884-TIP3-H1-HT + 2211 72 3081 3083 # SOLV-884-TIP3-OH2-OT SOLV-884-TIP3-H2-HT + 2212 72 3084 3085 # SOLV-885-TIP3-OH2-OT SOLV-885-TIP3-H1-HT + 2213 72 3084 3086 # SOLV-885-TIP3-OH2-OT SOLV-885-TIP3-H2-HT + 2214 72 3087 3088 # SOLV-886-TIP3-OH2-OT SOLV-886-TIP3-H1-HT + 2215 72 3087 3089 # SOLV-886-TIP3-OH2-OT SOLV-886-TIP3-H2-HT + 2216 72 3090 3091 # SOLV-887-TIP3-OH2-OT SOLV-887-TIP3-H1-HT + 2217 72 3090 3092 # SOLV-887-TIP3-OH2-OT SOLV-887-TIP3-H2-HT + 2218 72 3093 3094 # SOLV-888-TIP3-OH2-OT SOLV-888-TIP3-H1-HT + 2219 72 3093 3095 # SOLV-888-TIP3-OH2-OT SOLV-888-TIP3-H2-HT + 2220 72 3096 3097 # SOLV-889-TIP3-OH2-OT SOLV-889-TIP3-H1-HT + 2221 72 3096 3098 # SOLV-889-TIP3-OH2-OT SOLV-889-TIP3-H2-HT + 2222 72 3099 3100 # SOLV-890-TIP3-OH2-OT SOLV-890-TIP3-H1-HT + 2223 72 3099 3101 # SOLV-890-TIP3-OH2-OT SOLV-890-TIP3-H2-HT + 2224 72 3102 3103 # SOLV-891-TIP3-OH2-OT SOLV-891-TIP3-H1-HT + 2225 72 3102 3104 # SOLV-891-TIP3-OH2-OT SOLV-891-TIP3-H2-HT + 2226 72 3105 3106 # SOLV-892-TIP3-OH2-OT SOLV-892-TIP3-H1-HT + 2227 72 3105 3107 # SOLV-892-TIP3-OH2-OT SOLV-892-TIP3-H2-HT + 2228 72 3108 3109 # SOLV-893-TIP3-OH2-OT SOLV-893-TIP3-H1-HT + 2229 72 3108 3110 # SOLV-893-TIP3-OH2-OT SOLV-893-TIP3-H2-HT + 2230 72 3111 3112 # SOLV-894-TIP3-OH2-OT SOLV-894-TIP3-H1-HT + 2231 72 3111 3113 # SOLV-894-TIP3-OH2-OT SOLV-894-TIP3-H2-HT + 2232 72 3114 3115 # SOLV-895-TIP3-OH2-OT SOLV-895-TIP3-H1-HT + 2233 72 3114 3116 # SOLV-895-TIP3-OH2-OT SOLV-895-TIP3-H2-HT + 2234 72 3117 3118 # SOLV-896-TIP3-OH2-OT SOLV-896-TIP3-H1-HT + 2235 72 3117 3119 # SOLV-896-TIP3-OH2-OT SOLV-896-TIP3-H2-HT + 2236 72 3120 3121 # SOLV-897-TIP3-OH2-OT SOLV-897-TIP3-H1-HT + 2237 72 3120 3122 # SOLV-897-TIP3-OH2-OT SOLV-897-TIP3-H2-HT + 2238 72 3123 3124 # SOLV-898-TIP3-OH2-OT SOLV-898-TIP3-H1-HT + 2239 72 3123 3125 # SOLV-898-TIP3-OH2-OT SOLV-898-TIP3-H2-HT + 2240 72 3126 3127 # SOLV-899-TIP3-OH2-OT SOLV-899-TIP3-H1-HT + 2241 72 3126 3128 # SOLV-899-TIP3-OH2-OT SOLV-899-TIP3-H2-HT + 2242 72 3129 3130 # SOLV-900-TIP3-OH2-OT SOLV-900-TIP3-H1-HT + 2243 72 3129 3131 # SOLV-900-TIP3-OH2-OT SOLV-900-TIP3-H2-HT + 2244 72 3132 3133 # SOLV-901-TIP3-OH2-OT SOLV-901-TIP3-H1-HT + 2245 72 3132 3134 # SOLV-901-TIP3-OH2-OT SOLV-901-TIP3-H2-HT + 2246 72 3135 3136 # SOLV-902-TIP3-OH2-OT SOLV-902-TIP3-H1-HT + 2247 72 3135 3137 # SOLV-902-TIP3-OH2-OT SOLV-902-TIP3-H2-HT + 2248 72 3138 3139 # SOLV-903-TIP3-OH2-OT SOLV-903-TIP3-H1-HT + 2249 72 3138 3140 # SOLV-903-TIP3-OH2-OT SOLV-903-TIP3-H2-HT + 2250 72 3141 3142 # SOLV-904-TIP3-OH2-OT SOLV-904-TIP3-H1-HT + 2251 72 3141 3143 # SOLV-904-TIP3-OH2-OT SOLV-904-TIP3-H2-HT + 2252 72 3144 3145 # SOLV-905-TIP3-OH2-OT SOLV-905-TIP3-H1-HT + 2253 72 3144 3146 # SOLV-905-TIP3-OH2-OT SOLV-905-TIP3-H2-HT + 2254 72 3147 3148 # SOLV-906-TIP3-OH2-OT SOLV-906-TIP3-H1-HT + 2255 72 3147 3149 # SOLV-906-TIP3-OH2-OT SOLV-906-TIP3-H2-HT + 2256 72 3150 3151 # SOLV-907-TIP3-OH2-OT SOLV-907-TIP3-H1-HT + 2257 72 3150 3152 # SOLV-907-TIP3-OH2-OT SOLV-907-TIP3-H2-HT + 2258 72 3153 3154 # SOLV-908-TIP3-OH2-OT SOLV-908-TIP3-H1-HT + 2259 72 3153 3155 # SOLV-908-TIP3-OH2-OT SOLV-908-TIP3-H2-HT + 2260 72 3156 3157 # SOLV-909-TIP3-OH2-OT SOLV-909-TIP3-H1-HT + 2261 72 3156 3158 # SOLV-909-TIP3-OH2-OT SOLV-909-TIP3-H2-HT + 2262 72 3159 3160 # SOLV-910-TIP3-OH2-OT SOLV-910-TIP3-H1-HT + 2263 72 3159 3161 # SOLV-910-TIP3-OH2-OT SOLV-910-TIP3-H2-HT + 2264 72 3162 3163 # SOLV-911-TIP3-OH2-OT SOLV-911-TIP3-H1-HT + 2265 72 3162 3164 # SOLV-911-TIP3-OH2-OT SOLV-911-TIP3-H2-HT + 2266 72 3165 3166 # SOLV-912-TIP3-OH2-OT SOLV-912-TIP3-H1-HT + 2267 72 3165 3167 # SOLV-912-TIP3-OH2-OT SOLV-912-TIP3-H2-HT + 2268 72 3168 3169 # SOLV-913-TIP3-OH2-OT SOLV-913-TIP3-H1-HT + 2269 72 3168 3170 # SOLV-913-TIP3-OH2-OT SOLV-913-TIP3-H2-HT + 2270 72 3171 3172 # SOLV-914-TIP3-OH2-OT SOLV-914-TIP3-H1-HT + 2271 72 3171 3173 # SOLV-914-TIP3-OH2-OT SOLV-914-TIP3-H2-HT + 2272 72 3174 3175 # SOLV-915-TIP3-OH2-OT SOLV-915-TIP3-H1-HT + 2273 72 3174 3176 # SOLV-915-TIP3-OH2-OT SOLV-915-TIP3-H2-HT + 2274 72 3177 3178 # SOLV-916-TIP3-OH2-OT SOLV-916-TIP3-H1-HT + 2275 72 3177 3179 # SOLV-916-TIP3-OH2-OT SOLV-916-TIP3-H2-HT + 2276 72 3180 3181 # SOLV-917-TIP3-OH2-OT SOLV-917-TIP3-H1-HT + 2277 72 3180 3182 # SOLV-917-TIP3-OH2-OT SOLV-917-TIP3-H2-HT + 2278 72 3183 3184 # SOLV-918-TIP3-OH2-OT SOLV-918-TIP3-H1-HT + 2279 72 3183 3185 # SOLV-918-TIP3-OH2-OT SOLV-918-TIP3-H2-HT + 2280 72 3186 3187 # SOLV-919-TIP3-OH2-OT SOLV-919-TIP3-H1-HT + 2281 72 3186 3188 # SOLV-919-TIP3-OH2-OT SOLV-919-TIP3-H2-HT + 2282 72 3189 3190 # SOLV-920-TIP3-OH2-OT SOLV-920-TIP3-H1-HT + 2283 72 3189 3191 # SOLV-920-TIP3-OH2-OT SOLV-920-TIP3-H2-HT + 2284 72 3192 3193 # SOLV-921-TIP3-OH2-OT SOLV-921-TIP3-H1-HT + 2285 72 3192 3194 # SOLV-921-TIP3-OH2-OT SOLV-921-TIP3-H2-HT + 2286 72 3195 3196 # SOLV-922-TIP3-OH2-OT SOLV-922-TIP3-H1-HT + 2287 72 3195 3197 # SOLV-922-TIP3-OH2-OT SOLV-922-TIP3-H2-HT + 2288 72 3198 3199 # SOLV-923-TIP3-OH2-OT SOLV-923-TIP3-H1-HT + 2289 72 3198 3200 # SOLV-923-TIP3-OH2-OT SOLV-923-TIP3-H2-HT + 2290 72 3201 3202 # SOLV-924-TIP3-OH2-OT SOLV-924-TIP3-H1-HT + 2291 72 3201 3203 # SOLV-924-TIP3-OH2-OT SOLV-924-TIP3-H2-HT + 2292 72 3204 3205 # SOLV-925-TIP3-OH2-OT SOLV-925-TIP3-H1-HT + 2293 72 3204 3206 # SOLV-925-TIP3-OH2-OT SOLV-925-TIP3-H2-HT + 2294 72 3207 3208 # SOLV-926-TIP3-OH2-OT SOLV-926-TIP3-H1-HT + 2295 72 3207 3209 # SOLV-926-TIP3-OH2-OT SOLV-926-TIP3-H2-HT + 2296 72 3210 3211 # SOLV-927-TIP3-OH2-OT SOLV-927-TIP3-H1-HT + 2297 72 3210 3212 # SOLV-927-TIP3-OH2-OT SOLV-927-TIP3-H2-HT + 2298 72 3213 3214 # SOLV-928-TIP3-OH2-OT SOLV-928-TIP3-H1-HT + 2299 72 3213 3215 # SOLV-928-TIP3-OH2-OT SOLV-928-TIP3-H2-HT + 2300 72 3216 3217 # SOLV-929-TIP3-OH2-OT SOLV-929-TIP3-H1-HT + 2301 72 3216 3218 # SOLV-929-TIP3-OH2-OT SOLV-929-TIP3-H2-HT + 2302 72 3219 3220 # SOLV-930-TIP3-OH2-OT SOLV-930-TIP3-H1-HT + 2303 72 3219 3221 # SOLV-930-TIP3-OH2-OT SOLV-930-TIP3-H2-HT + 2304 72 3222 3223 # SOLV-931-TIP3-OH2-OT SOLV-931-TIP3-H1-HT + 2305 72 3222 3224 # SOLV-931-TIP3-OH2-OT SOLV-931-TIP3-H2-HT + 2306 72 3225 3226 # SOLV-932-TIP3-OH2-OT SOLV-932-TIP3-H1-HT + 2307 72 3225 3227 # SOLV-932-TIP3-OH2-OT SOLV-932-TIP3-H2-HT + 2308 72 3228 3229 # SOLV-933-TIP3-OH2-OT SOLV-933-TIP3-H1-HT + 2309 72 3228 3230 # SOLV-933-TIP3-OH2-OT SOLV-933-TIP3-H2-HT + 2310 72 3231 3232 # SOLV-934-TIP3-OH2-OT SOLV-934-TIP3-H1-HT + 2311 72 3231 3233 # SOLV-934-TIP3-OH2-OT SOLV-934-TIP3-H2-HT + 2312 72 3234 3235 # SOLV-935-TIP3-OH2-OT SOLV-935-TIP3-H1-HT + 2313 72 3234 3236 # SOLV-935-TIP3-OH2-OT SOLV-935-TIP3-H2-HT + 2314 72 3237 3238 # SOLV-936-TIP3-OH2-OT SOLV-936-TIP3-H1-HT + 2315 72 3237 3239 # SOLV-936-TIP3-OH2-OT SOLV-936-TIP3-H2-HT + 2316 72 3240 3241 # SOLV-937-TIP3-OH2-OT SOLV-937-TIP3-H1-HT + 2317 72 3240 3242 # SOLV-937-TIP3-OH2-OT SOLV-937-TIP3-H2-HT + 2318 72 3243 3244 # SOLV-938-TIP3-OH2-OT SOLV-938-TIP3-H1-HT + 2319 72 3243 3245 # SOLV-938-TIP3-OH2-OT SOLV-938-TIP3-H2-HT + 2320 72 3246 3247 # SOLV-939-TIP3-OH2-OT SOLV-939-TIP3-H1-HT + 2321 72 3246 3248 # SOLV-939-TIP3-OH2-OT SOLV-939-TIP3-H2-HT + 2322 72 3249 3250 # SOLV-940-TIP3-OH2-OT SOLV-940-TIP3-H1-HT + 2323 72 3249 3251 # SOLV-940-TIP3-OH2-OT SOLV-940-TIP3-H2-HT + 2324 72 3252 3253 # SOLV-941-TIP3-OH2-OT SOLV-941-TIP3-H1-HT + 2325 72 3252 3254 # SOLV-941-TIP3-OH2-OT SOLV-941-TIP3-H2-HT + 2326 72 3255 3256 # SOLV-942-TIP3-OH2-OT SOLV-942-TIP3-H1-HT + 2327 72 3255 3257 # SOLV-942-TIP3-OH2-OT SOLV-942-TIP3-H2-HT + 2328 72 3258 3259 # SOLV-943-TIP3-OH2-OT SOLV-943-TIP3-H1-HT + 2329 72 3258 3260 # SOLV-943-TIP3-OH2-OT SOLV-943-TIP3-H2-HT + 2330 72 3261 3262 # SOLV-944-TIP3-OH2-OT SOLV-944-TIP3-H1-HT + 2331 72 3261 3263 # SOLV-944-TIP3-OH2-OT SOLV-944-TIP3-H2-HT + 2332 72 3264 3265 # SOLV-945-TIP3-OH2-OT SOLV-945-TIP3-H1-HT + 2333 72 3264 3266 # SOLV-945-TIP3-OH2-OT SOLV-945-TIP3-H2-HT + 2334 72 3267 3268 # SOLV-946-TIP3-OH2-OT SOLV-946-TIP3-H1-HT + 2335 72 3267 3269 # SOLV-946-TIP3-OH2-OT SOLV-946-TIP3-H2-HT + 2336 72 3270 3271 # SOLV-947-TIP3-OH2-OT SOLV-947-TIP3-H1-HT + 2337 72 3270 3272 # SOLV-947-TIP3-OH2-OT SOLV-947-TIP3-H2-HT + 2338 72 3273 3274 # SOLV-948-TIP3-OH2-OT SOLV-948-TIP3-H1-HT + 2339 72 3273 3275 # SOLV-948-TIP3-OH2-OT SOLV-948-TIP3-H2-HT + 2340 72 3276 3277 # SOLV-949-TIP3-OH2-OT SOLV-949-TIP3-H1-HT + 2341 72 3276 3278 # SOLV-949-TIP3-OH2-OT SOLV-949-TIP3-H2-HT + 2342 72 3279 3280 # SOLV-950-TIP3-OH2-OT SOLV-950-TIP3-H1-HT + 2343 72 3279 3281 # SOLV-950-TIP3-OH2-OT SOLV-950-TIP3-H2-HT + 2344 72 3282 3283 # SOLV-951-TIP3-OH2-OT SOLV-951-TIP3-H1-HT + 2345 72 3282 3284 # SOLV-951-TIP3-OH2-OT SOLV-951-TIP3-H2-HT + 2346 72 3285 3286 # SOLV-952-TIP3-OH2-OT SOLV-952-TIP3-H1-HT + 2347 72 3285 3287 # SOLV-952-TIP3-OH2-OT SOLV-952-TIP3-H2-HT + 2348 72 3288 3289 # SOLV-953-TIP3-OH2-OT SOLV-953-TIP3-H1-HT + 2349 72 3288 3290 # SOLV-953-TIP3-OH2-OT SOLV-953-TIP3-H2-HT + 2350 72 3291 3292 # SOLV-954-TIP3-OH2-OT SOLV-954-TIP3-H1-HT + 2351 72 3291 3293 # SOLV-954-TIP3-OH2-OT SOLV-954-TIP3-H2-HT + 2352 72 3294 3295 # SOLV-955-TIP3-OH2-OT SOLV-955-TIP3-H1-HT + 2353 72 3294 3296 # SOLV-955-TIP3-OH2-OT SOLV-955-TIP3-H2-HT + 2354 72 3297 3298 # SOLV-956-TIP3-OH2-OT SOLV-956-TIP3-H1-HT + 2355 72 3297 3299 # SOLV-956-TIP3-OH2-OT SOLV-956-TIP3-H2-HT + 2356 72 3300 3301 # SOLV-957-TIP3-OH2-OT SOLV-957-TIP3-H1-HT + 2357 72 3300 3302 # SOLV-957-TIP3-OH2-OT SOLV-957-TIP3-H2-HT + 2358 72 3303 3304 # SOLV-958-TIP3-OH2-OT SOLV-958-TIP3-H1-HT + 2359 72 3303 3305 # SOLV-958-TIP3-OH2-OT SOLV-958-TIP3-H2-HT + 2360 72 3306 3307 # SOLV-959-TIP3-OH2-OT SOLV-959-TIP3-H1-HT + 2361 72 3306 3308 # SOLV-959-TIP3-OH2-OT SOLV-959-TIP3-H2-HT + 2362 72 3309 3310 # SOLV-960-TIP3-OH2-OT SOLV-960-TIP3-H1-HT + 2363 72 3309 3311 # SOLV-960-TIP3-OH2-OT SOLV-960-TIP3-H2-HT + 2364 72 3312 3313 # SOLV-961-TIP3-OH2-OT SOLV-961-TIP3-H1-HT + 2365 72 3312 3314 # SOLV-961-TIP3-OH2-OT SOLV-961-TIP3-H2-HT + 2366 72 3315 3316 # SOLV-962-TIP3-OH2-OT SOLV-962-TIP3-H1-HT + 2367 72 3315 3317 # SOLV-962-TIP3-OH2-OT SOLV-962-TIP3-H2-HT + 2368 72 3318 3319 # SOLV-963-TIP3-OH2-OT SOLV-963-TIP3-H1-HT + 2369 72 3318 3320 # SOLV-963-TIP3-OH2-OT SOLV-963-TIP3-H2-HT + 2370 72 3321 3322 # SOLV-964-TIP3-OH2-OT SOLV-964-TIP3-H1-HT + 2371 72 3321 3323 # SOLV-964-TIP3-OH2-OT SOLV-964-TIP3-H2-HT + 2372 72 3324 3325 # SOLV-965-TIP3-OH2-OT SOLV-965-TIP3-H1-HT + 2373 72 3324 3326 # SOLV-965-TIP3-OH2-OT SOLV-965-TIP3-H2-HT + 2374 72 3327 3328 # SOLV-966-TIP3-OH2-OT SOLV-966-TIP3-H1-HT + 2375 72 3327 3329 # SOLV-966-TIP3-OH2-OT SOLV-966-TIP3-H2-HT + 2376 72 3330 3331 # SOLV-967-TIP3-OH2-OT SOLV-967-TIP3-H1-HT + 2377 72 3330 3332 # SOLV-967-TIP3-OH2-OT SOLV-967-TIP3-H2-HT + 2378 72 3333 3334 # SOLV-968-TIP3-OH2-OT SOLV-968-TIP3-H1-HT + 2379 72 3333 3335 # SOLV-968-TIP3-OH2-OT SOLV-968-TIP3-H2-HT + 2380 72 3336 3337 # SOLV-969-TIP3-OH2-OT SOLV-969-TIP3-H1-HT + 2381 72 3336 3338 # SOLV-969-TIP3-OH2-OT SOLV-969-TIP3-H2-HT + 2382 72 3339 3340 # SOLV-970-TIP3-OH2-OT SOLV-970-TIP3-H1-HT + 2383 72 3339 3341 # SOLV-970-TIP3-OH2-OT SOLV-970-TIP3-H2-HT + 2384 72 3342 3343 # SOLV-971-TIP3-OH2-OT SOLV-971-TIP3-H1-HT + 2385 72 3342 3344 # SOLV-971-TIP3-OH2-OT SOLV-971-TIP3-H2-HT + 2386 72 3345 3346 # SOLV-972-TIP3-OH2-OT SOLV-972-TIP3-H1-HT + 2387 72 3345 3347 # SOLV-972-TIP3-OH2-OT SOLV-972-TIP3-H2-HT + 2388 72 3348 3349 # SOLV-973-TIP3-OH2-OT SOLV-973-TIP3-H1-HT + 2389 72 3348 3350 # SOLV-973-TIP3-OH2-OT SOLV-973-TIP3-H2-HT + 2390 72 3351 3352 # SOLV-974-TIP3-OH2-OT SOLV-974-TIP3-H1-HT + 2391 72 3351 3353 # SOLV-974-TIP3-OH2-OT SOLV-974-TIP3-H2-HT + 2392 72 3354 3355 # SOLV-975-TIP3-OH2-OT SOLV-975-TIP3-H1-HT + 2393 72 3354 3356 # SOLV-975-TIP3-OH2-OT SOLV-975-TIP3-H2-HT + 2394 72 3357 3358 # SOLV-976-TIP3-OH2-OT SOLV-976-TIP3-H1-HT + 2395 72 3357 3359 # SOLV-976-TIP3-OH2-OT SOLV-976-TIP3-H2-HT + 2396 72 3360 3361 # SOLV-977-TIP3-OH2-OT SOLV-977-TIP3-H1-HT + 2397 72 3360 3362 # SOLV-977-TIP3-OH2-OT SOLV-977-TIP3-H2-HT + 2398 72 3363 3364 # SOLV-978-TIP3-OH2-OT SOLV-978-TIP3-H1-HT + 2399 72 3363 3365 # SOLV-978-TIP3-OH2-OT SOLV-978-TIP3-H2-HT + 2400 72 3366 3367 # SOLV-979-TIP3-OH2-OT SOLV-979-TIP3-H1-HT + 2401 72 3366 3368 # SOLV-979-TIP3-OH2-OT SOLV-979-TIP3-H2-HT + 2402 72 3369 3370 # SOLV-980-TIP3-OH2-OT SOLV-980-TIP3-H1-HT + 2403 72 3369 3371 # SOLV-980-TIP3-OH2-OT SOLV-980-TIP3-H2-HT + 2404 72 3372 3373 # SOLV-981-TIP3-OH2-OT SOLV-981-TIP3-H1-HT + 2405 72 3372 3374 # SOLV-981-TIP3-OH2-OT SOLV-981-TIP3-H2-HT + 2406 72 3375 3376 # SOLV-982-TIP3-OH2-OT SOLV-982-TIP3-H1-HT + 2407 72 3375 3377 # SOLV-982-TIP3-OH2-OT SOLV-982-TIP3-H2-HT + 2408 72 3378 3379 # SOLV-983-TIP3-OH2-OT SOLV-983-TIP3-H1-HT + 2409 72 3378 3380 # SOLV-983-TIP3-OH2-OT SOLV-983-TIP3-H2-HT + 2410 72 3381 3382 # SOLV-984-TIP3-OH2-OT SOLV-984-TIP3-H1-HT + 2411 72 3381 3383 # SOLV-984-TIP3-OH2-OT SOLV-984-TIP3-H2-HT + 2412 72 3384 3385 # SOLV-985-TIP3-OH2-OT SOLV-985-TIP3-H1-HT + 2413 72 3384 3386 # SOLV-985-TIP3-OH2-OT SOLV-985-TIP3-H2-HT + 2414 72 3387 3388 # SOLV-986-TIP3-OH2-OT SOLV-986-TIP3-H1-HT + 2415 72 3387 3389 # SOLV-986-TIP3-OH2-OT SOLV-986-TIP3-H2-HT + 2416 72 3390 3391 # SOLV-987-TIP3-OH2-OT SOLV-987-TIP3-H1-HT + 2417 72 3390 3392 # SOLV-987-TIP3-OH2-OT SOLV-987-TIP3-H2-HT + 2418 72 3393 3394 # SOLV-988-TIP3-OH2-OT SOLV-988-TIP3-H1-HT + 2419 72 3393 3395 # SOLV-988-TIP3-OH2-OT SOLV-988-TIP3-H2-HT + 2420 72 3396 3397 # SOLV-989-TIP3-OH2-OT SOLV-989-TIP3-H1-HT + 2421 72 3396 3398 # SOLV-989-TIP3-OH2-OT SOLV-989-TIP3-H2-HT + 2422 72 3399 3400 # SOLV-990-TIP3-OH2-OT SOLV-990-TIP3-H1-HT + 2423 72 3399 3401 # SOLV-990-TIP3-OH2-OT SOLV-990-TIP3-H2-HT + 2424 72 3402 3403 # SOLV-991-TIP3-OH2-OT SOLV-991-TIP3-H1-HT + 2425 72 3402 3404 # SOLV-991-TIP3-OH2-OT SOLV-991-TIP3-H2-HT + 2426 72 3405 3406 # SOLV-992-TIP3-OH2-OT SOLV-992-TIP3-H1-HT + 2427 72 3405 3407 # SOLV-992-TIP3-OH2-OT SOLV-992-TIP3-H2-HT + 2428 72 3408 3409 # SOLV-993-TIP3-OH2-OT SOLV-993-TIP3-H1-HT + 2429 72 3408 3410 # SOLV-993-TIP3-OH2-OT SOLV-993-TIP3-H2-HT + 2430 72 3411 3412 # SOLV-994-TIP3-OH2-OT SOLV-994-TIP3-H1-HT + 2431 72 3411 3413 # SOLV-994-TIP3-OH2-OT SOLV-994-TIP3-H2-HT + 2432 72 3414 3415 # SOLV-995-TIP3-OH2-OT SOLV-995-TIP3-H1-HT + 2433 72 3414 3416 # SOLV-995-TIP3-OH2-OT SOLV-995-TIP3-H2-HT + 2434 72 3417 3418 # SOLV-996-TIP3-OH2-OT SOLV-996-TIP3-H1-HT + 2435 72 3417 3419 # SOLV-996-TIP3-OH2-OT SOLV-996-TIP3-H2-HT + 2436 72 3420 3421 # SOLV-997-TIP3-OH2-OT SOLV-997-TIP3-H1-HT + 2437 72 3420 3422 # SOLV-997-TIP3-OH2-OT SOLV-997-TIP3-H2-HT + 2438 72 3423 3424 # SOLV-998-TIP3-OH2-OT SOLV-998-TIP3-H1-HT + 2439 72 3423 3425 # SOLV-998-TIP3-OH2-OT SOLV-998-TIP3-H2-HT + 2440 72 3426 3427 # SOLV-999-TIP3-OH2-OT SOLV-999-TIP3-H1-HT + 2441 72 3426 3428 # SOLV-999-TIP3-OH2-OT SOLV-999-TIP3-H2-HT + 2442 72 3429 3430 # SOLV-1000-TIP3-OH2-OT SOLV-1000-TIP3-H1-HT + 2443 72 3429 3431 # SOLV-1000-TIP3-OH2-OT SOLV-1000-TIP3-H2-HT + 2444 72 3432 3433 # SOLV-1001-TIP3-OH2-OT SOLV-1001-TIP3-H1-HT + 2445 72 3432 3434 # SOLV-1001-TIP3-OH2-OT SOLV-1001-TIP3-H2-HT + 2446 72 3435 3436 # SOLV-1002-TIP3-OH2-OT SOLV-1002-TIP3-H1-HT + 2447 72 3435 3437 # SOLV-1002-TIP3-OH2-OT SOLV-1002-TIP3-H2-HT + 2448 72 3438 3439 # SOLV-1003-TIP3-OH2-OT SOLV-1003-TIP3-H1-HT + 2449 72 3438 3440 # SOLV-1003-TIP3-OH2-OT SOLV-1003-TIP3-H2-HT + 2450 72 3441 3442 # SOLV-1004-TIP3-OH2-OT SOLV-1004-TIP3-H1-HT + 2451 72 3441 3443 # SOLV-1004-TIP3-OH2-OT SOLV-1004-TIP3-H2-HT + 2452 72 3444 3445 # SOLV-1005-TIP3-OH2-OT SOLV-1005-TIP3-H1-HT + 2453 72 3444 3446 # SOLV-1005-TIP3-OH2-OT SOLV-1005-TIP3-H2-HT + 2454 72 3447 3448 # SOLV-1006-TIP3-OH2-OT SOLV-1006-TIP3-H1-HT + 2455 72 3447 3449 # SOLV-1006-TIP3-OH2-OT SOLV-1006-TIP3-H2-HT + 2456 72 3450 3451 # SOLV-1007-TIP3-OH2-OT SOLV-1007-TIP3-H1-HT + 2457 72 3450 3452 # SOLV-1007-TIP3-OH2-OT SOLV-1007-TIP3-H2-HT + 2458 72 3453 3454 # SOLV-1008-TIP3-OH2-OT SOLV-1008-TIP3-H1-HT + 2459 72 3453 3455 # SOLV-1008-TIP3-OH2-OT SOLV-1008-TIP3-H2-HT + 2460 72 3456 3457 # SOLV-1009-TIP3-OH2-OT SOLV-1009-TIP3-H1-HT + 2461 72 3456 3458 # SOLV-1009-TIP3-OH2-OT SOLV-1009-TIP3-H2-HT + 2462 72 3459 3460 # SOLV-1010-TIP3-OH2-OT SOLV-1010-TIP3-H1-HT + 2463 72 3459 3461 # SOLV-1010-TIP3-OH2-OT SOLV-1010-TIP3-H2-HT + 2464 72 3462 3463 # SOLV-1011-TIP3-OH2-OT SOLV-1011-TIP3-H1-HT + 2465 72 3462 3464 # SOLV-1011-TIP3-OH2-OT SOLV-1011-TIP3-H2-HT + 2466 72 3465 3466 # SOLV-1012-TIP3-OH2-OT SOLV-1012-TIP3-H1-HT + 2467 72 3465 3467 # SOLV-1012-TIP3-OH2-OT SOLV-1012-TIP3-H2-HT + 2468 72 3468 3469 # SOLV-1013-TIP3-OH2-OT SOLV-1013-TIP3-H1-HT + 2469 72 3468 3470 # SOLV-1013-TIP3-OH2-OT SOLV-1013-TIP3-H2-HT + 2470 72 3471 3472 # SOLV-1014-TIP3-OH2-OT SOLV-1014-TIP3-H1-HT + 2471 72 3471 3473 # SOLV-1014-TIP3-OH2-OT SOLV-1014-TIP3-H2-HT + 2472 72 3474 3475 # SOLV-1015-TIP3-OH2-OT SOLV-1015-TIP3-H1-HT + 2473 72 3474 3476 # SOLV-1015-TIP3-OH2-OT SOLV-1015-TIP3-H2-HT + 2474 72 3477 3478 # SOLV-1016-TIP3-OH2-OT SOLV-1016-TIP3-H1-HT + 2475 72 3477 3479 # SOLV-1016-TIP3-OH2-OT SOLV-1016-TIP3-H2-HT + 2476 72 3480 3481 # SOLV-1017-TIP3-OH2-OT SOLV-1017-TIP3-H1-HT + 2477 72 3480 3482 # SOLV-1017-TIP3-OH2-OT SOLV-1017-TIP3-H2-HT + 2478 72 3483 3484 # SOLV-1018-TIP3-OH2-OT SOLV-1018-TIP3-H1-HT + 2479 72 3483 3485 # SOLV-1018-TIP3-OH2-OT SOLV-1018-TIP3-H2-HT + 2480 72 3486 3487 # SOLV-1019-TIP3-OH2-OT SOLV-1019-TIP3-H1-HT + 2481 72 3486 3488 # SOLV-1019-TIP3-OH2-OT SOLV-1019-TIP3-H2-HT + 2482 72 3489 3490 # SOLV-1020-TIP3-OH2-OT SOLV-1020-TIP3-H1-HT + 2483 72 3489 3491 # SOLV-1020-TIP3-OH2-OT SOLV-1020-TIP3-H2-HT + 2484 72 3492 3493 # SOLV-1021-TIP3-OH2-OT SOLV-1021-TIP3-H1-HT + 2485 72 3492 3494 # SOLV-1021-TIP3-OH2-OT SOLV-1021-TIP3-H2-HT + 2486 72 3495 3496 # SOLV-1022-TIP3-OH2-OT SOLV-1022-TIP3-H1-HT + 2487 72 3495 3497 # SOLV-1022-TIP3-OH2-OT SOLV-1022-TIP3-H2-HT + 2488 72 3498 3499 # SOLV-1023-TIP3-OH2-OT SOLV-1023-TIP3-H1-HT + 2489 72 3498 3500 # SOLV-1023-TIP3-OH2-OT SOLV-1023-TIP3-H2-HT + 2490 72 3501 3502 # SOLV-1024-TIP3-OH2-OT SOLV-1024-TIP3-H1-HT + 2491 72 3501 3503 # SOLV-1024-TIP3-OH2-OT SOLV-1024-TIP3-H2-HT + 2492 72 3504 3505 # SOLV-1025-TIP3-OH2-OT SOLV-1025-TIP3-H1-HT + 2493 72 3504 3506 # SOLV-1025-TIP3-OH2-OT SOLV-1025-TIP3-H2-HT + 2494 72 3507 3508 # SOLV-1026-TIP3-OH2-OT SOLV-1026-TIP3-H1-HT + 2495 72 3507 3509 # SOLV-1026-TIP3-OH2-OT SOLV-1026-TIP3-H2-HT + 2496 72 3510 3511 # SOLV-1027-TIP3-OH2-OT SOLV-1027-TIP3-H1-HT + 2497 72 3510 3512 # SOLV-1027-TIP3-OH2-OT SOLV-1027-TIP3-H2-HT + 2498 72 3513 3514 # SOLV-1028-TIP3-OH2-OT SOLV-1028-TIP3-H1-HT + 2499 72 3513 3515 # SOLV-1028-TIP3-OH2-OT SOLV-1028-TIP3-H2-HT + 2500 72 3516 3517 # SOLV-1029-TIP3-OH2-OT SOLV-1029-TIP3-H1-HT + 2501 72 3516 3518 # SOLV-1029-TIP3-OH2-OT SOLV-1029-TIP3-H2-HT + 2502 72 3519 3520 # SOLV-1030-TIP3-OH2-OT SOLV-1030-TIP3-H1-HT + 2503 72 3519 3521 # SOLV-1030-TIP3-OH2-OT SOLV-1030-TIP3-H2-HT + 2504 72 3522 3523 # SOLV-1031-TIP3-OH2-OT SOLV-1031-TIP3-H1-HT + 2505 72 3522 3524 # SOLV-1031-TIP3-OH2-OT SOLV-1031-TIP3-H2-HT + 2506 72 3525 3526 # SOLV-1032-TIP3-OH2-OT SOLV-1032-TIP3-H1-HT + 2507 72 3525 3527 # SOLV-1032-TIP3-OH2-OT SOLV-1032-TIP3-H2-HT + 2508 72 3528 3529 # SOLV-1033-TIP3-OH2-OT SOLV-1033-TIP3-H1-HT + 2509 72 3528 3530 # SOLV-1033-TIP3-OH2-OT SOLV-1033-TIP3-H2-HT + 2510 72 3531 3532 # SOLV-1034-TIP3-OH2-OT SOLV-1034-TIP3-H1-HT + 2511 72 3531 3533 # SOLV-1034-TIP3-OH2-OT SOLV-1034-TIP3-H2-HT + 2512 72 3534 3535 # SOLV-1035-TIP3-OH2-OT SOLV-1035-TIP3-H1-HT + 2513 72 3534 3536 # SOLV-1035-TIP3-OH2-OT SOLV-1035-TIP3-H2-HT + 2514 72 3537 3538 # SOLV-1036-TIP3-OH2-OT SOLV-1036-TIP3-H1-HT + 2515 72 3537 3539 # SOLV-1036-TIP3-OH2-OT SOLV-1036-TIP3-H2-HT + 2516 72 3540 3541 # SOLV-1037-TIP3-OH2-OT SOLV-1037-TIP3-H1-HT + 2517 72 3540 3542 # SOLV-1037-TIP3-OH2-OT SOLV-1037-TIP3-H2-HT + 2518 72 3543 3544 # SOLV-1038-TIP3-OH2-OT SOLV-1038-TIP3-H1-HT + 2519 72 3543 3545 # SOLV-1038-TIP3-OH2-OT SOLV-1038-TIP3-H2-HT + 2520 72 3546 3547 # SOLV-1039-TIP3-OH2-OT SOLV-1039-TIP3-H1-HT + 2521 72 3546 3548 # SOLV-1039-TIP3-OH2-OT SOLV-1039-TIP3-H2-HT + 2522 72 3549 3550 # SOLV-1040-TIP3-OH2-OT SOLV-1040-TIP3-H1-HT + 2523 72 3549 3551 # SOLV-1040-TIP3-OH2-OT SOLV-1040-TIP3-H2-HT + 2524 72 3552 3553 # SOLV-1041-TIP3-OH2-OT SOLV-1041-TIP3-H1-HT + 2525 72 3552 3554 # SOLV-1041-TIP3-OH2-OT SOLV-1041-TIP3-H2-HT + 2526 72 3555 3556 # SOLV-1042-TIP3-OH2-OT SOLV-1042-TIP3-H1-HT + 2527 72 3555 3557 # SOLV-1042-TIP3-OH2-OT SOLV-1042-TIP3-H2-HT + 2528 72 3558 3559 # SOLV-1043-TIP3-OH2-OT SOLV-1043-TIP3-H1-HT + 2529 72 3558 3560 # SOLV-1043-TIP3-OH2-OT SOLV-1043-TIP3-H2-HT + 2530 72 3561 3562 # SOLV-1044-TIP3-OH2-OT SOLV-1044-TIP3-H1-HT + 2531 72 3561 3563 # SOLV-1044-TIP3-OH2-OT SOLV-1044-TIP3-H2-HT + 2532 72 3564 3565 # SOLV-1045-TIP3-OH2-OT SOLV-1045-TIP3-H1-HT + 2533 72 3564 3566 # SOLV-1045-TIP3-OH2-OT SOLV-1045-TIP3-H2-HT + 2534 72 3567 3568 # SOLV-1046-TIP3-OH2-OT SOLV-1046-TIP3-H1-HT + 2535 72 3567 3569 # SOLV-1046-TIP3-OH2-OT SOLV-1046-TIP3-H2-HT + 2536 72 3570 3571 # SOLV-1047-TIP3-OH2-OT SOLV-1047-TIP3-H1-HT + 2537 72 3570 3572 # SOLV-1047-TIP3-OH2-OT SOLV-1047-TIP3-H2-HT + 2538 72 3573 3574 # SOLV-1048-TIP3-OH2-OT SOLV-1048-TIP3-H1-HT + 2539 72 3573 3575 # SOLV-1048-TIP3-OH2-OT SOLV-1048-TIP3-H2-HT + 2540 72 3576 3577 # SOLV-1049-TIP3-OH2-OT SOLV-1049-TIP3-H1-HT + 2541 72 3576 3578 # SOLV-1049-TIP3-OH2-OT SOLV-1049-TIP3-H2-HT + 2542 72 3579 3580 # SOLV-1050-TIP3-OH2-OT SOLV-1050-TIP3-H1-HT + 2543 72 3579 3581 # SOLV-1050-TIP3-OH2-OT SOLV-1050-TIP3-H2-HT + 2544 72 3582 3583 # SOLV-1051-TIP3-OH2-OT SOLV-1051-TIP3-H1-HT + 2545 72 3582 3584 # SOLV-1051-TIP3-OH2-OT SOLV-1051-TIP3-H2-HT + 2546 72 3585 3586 # SOLV-1052-TIP3-OH2-OT SOLV-1052-TIP3-H1-HT + 2547 72 3585 3587 # SOLV-1052-TIP3-OH2-OT SOLV-1052-TIP3-H2-HT + 2548 72 3588 3589 # SOLV-1053-TIP3-OH2-OT SOLV-1053-TIP3-H1-HT + 2549 72 3588 3590 # SOLV-1053-TIP3-OH2-OT SOLV-1053-TIP3-H2-HT + 2550 72 3591 3592 # SOLV-1054-TIP3-OH2-OT SOLV-1054-TIP3-H1-HT + 2551 72 3591 3593 # SOLV-1054-TIP3-OH2-OT SOLV-1054-TIP3-H2-HT + 2552 72 3594 3595 # SOLV-1055-TIP3-OH2-OT SOLV-1055-TIP3-H1-HT + 2553 72 3594 3596 # SOLV-1055-TIP3-OH2-OT SOLV-1055-TIP3-H2-HT + 2554 72 3597 3598 # SOLV-1056-TIP3-OH2-OT SOLV-1056-TIP3-H1-HT + 2555 72 3597 3599 # SOLV-1056-TIP3-OH2-OT SOLV-1056-TIP3-H2-HT + 2556 72 3600 3601 # SOLV-1057-TIP3-OH2-OT SOLV-1057-TIP3-H1-HT + 2557 72 3600 3602 # SOLV-1057-TIP3-OH2-OT SOLV-1057-TIP3-H2-HT + 2558 72 3603 3604 # SOLV-1058-TIP3-OH2-OT SOLV-1058-TIP3-H1-HT + 2559 72 3603 3605 # SOLV-1058-TIP3-OH2-OT SOLV-1058-TIP3-H2-HT + 2560 72 3606 3607 # SOLV-1059-TIP3-OH2-OT SOLV-1059-TIP3-H1-HT + 2561 72 3606 3608 # SOLV-1059-TIP3-OH2-OT SOLV-1059-TIP3-H2-HT + 2562 72 3609 3610 # SOLV-1060-TIP3-OH2-OT SOLV-1060-TIP3-H1-HT + 2563 72 3609 3611 # SOLV-1060-TIP3-OH2-OT SOLV-1060-TIP3-H2-HT + 2564 72 3612 3613 # SOLV-1061-TIP3-OH2-OT SOLV-1061-TIP3-H1-HT + 2565 72 3612 3614 # SOLV-1061-TIP3-OH2-OT SOLV-1061-TIP3-H2-HT + 2566 72 3615 3616 # SOLV-1062-TIP3-OH2-OT SOLV-1062-TIP3-H1-HT + 2567 72 3615 3617 # SOLV-1062-TIP3-OH2-OT SOLV-1062-TIP3-H2-HT + 2568 72 3618 3619 # SOLV-1063-TIP3-OH2-OT SOLV-1063-TIP3-H1-HT + 2569 72 3618 3620 # SOLV-1063-TIP3-OH2-OT SOLV-1063-TIP3-H2-HT + 2570 72 3621 3622 # SOLV-1064-TIP3-OH2-OT SOLV-1064-TIP3-H1-HT + 2571 72 3621 3623 # SOLV-1064-TIP3-OH2-OT SOLV-1064-TIP3-H2-HT + 2572 72 3624 3625 # SOLV-1065-TIP3-OH2-OT SOLV-1065-TIP3-H1-HT + 2573 72 3624 3626 # SOLV-1065-TIP3-OH2-OT SOLV-1065-TIP3-H2-HT + 2574 72 3627 3628 # SOLV-1066-TIP3-OH2-OT SOLV-1066-TIP3-H1-HT + 2575 72 3627 3629 # SOLV-1066-TIP3-OH2-OT SOLV-1066-TIP3-H2-HT + 2576 72 3630 3631 # SOLV-1067-TIP3-OH2-OT SOLV-1067-TIP3-H1-HT + 2577 72 3630 3632 # SOLV-1067-TIP3-OH2-OT SOLV-1067-TIP3-H2-HT + 2578 72 3633 3634 # SOLV-1068-TIP3-OH2-OT SOLV-1068-TIP3-H1-HT + 2579 72 3633 3635 # SOLV-1068-TIP3-OH2-OT SOLV-1068-TIP3-H2-HT + 2580 72 3636 3637 # SOLV-1069-TIP3-OH2-OT SOLV-1069-TIP3-H1-HT + 2581 72 3636 3638 # SOLV-1069-TIP3-OH2-OT SOLV-1069-TIP3-H2-HT + 2582 72 3639 3640 # SOLV-1070-TIP3-OH2-OT SOLV-1070-TIP3-H1-HT + 2583 72 3639 3641 # SOLV-1070-TIP3-OH2-OT SOLV-1070-TIP3-H2-HT + 2584 72 3642 3643 # SOLV-1071-TIP3-OH2-OT SOLV-1071-TIP3-H1-HT + 2585 72 3642 3644 # SOLV-1071-TIP3-OH2-OT SOLV-1071-TIP3-H2-HT + 2586 72 3645 3646 # SOLV-1072-TIP3-OH2-OT SOLV-1072-TIP3-H1-HT + 2587 72 3645 3647 # SOLV-1072-TIP3-OH2-OT SOLV-1072-TIP3-H2-HT + 2588 72 3648 3649 # SOLV-1073-TIP3-OH2-OT SOLV-1073-TIP3-H1-HT + 2589 72 3648 3650 # SOLV-1073-TIP3-OH2-OT SOLV-1073-TIP3-H2-HT + 2590 72 3651 3652 # SOLV-1074-TIP3-OH2-OT SOLV-1074-TIP3-H1-HT + 2591 72 3651 3653 # SOLV-1074-TIP3-OH2-OT SOLV-1074-TIP3-H2-HT + 2592 72 3654 3655 # SOLV-1075-TIP3-OH2-OT SOLV-1075-TIP3-H1-HT + 2593 72 3654 3656 # SOLV-1075-TIP3-OH2-OT SOLV-1075-TIP3-H2-HT + 2594 72 3657 3658 # SOLV-1076-TIP3-OH2-OT SOLV-1076-TIP3-H1-HT + 2595 72 3657 3659 # SOLV-1076-TIP3-OH2-OT SOLV-1076-TIP3-H2-HT + 2596 72 3660 3661 # SOLV-1077-TIP3-OH2-OT SOLV-1077-TIP3-H1-HT + 2597 72 3660 3662 # SOLV-1077-TIP3-OH2-OT SOLV-1077-TIP3-H2-HT + 2598 72 3663 3664 # SOLV-1078-TIP3-OH2-OT SOLV-1078-TIP3-H1-HT + 2599 72 3663 3665 # SOLV-1078-TIP3-OH2-OT SOLV-1078-TIP3-H2-HT + 2600 72 3666 3667 # SOLV-1079-TIP3-OH2-OT SOLV-1079-TIP3-H1-HT + 2601 72 3666 3668 # SOLV-1079-TIP3-OH2-OT SOLV-1079-TIP3-H2-HT + 2602 72 3669 3670 # SOLV-1080-TIP3-OH2-OT SOLV-1080-TIP3-H1-HT + 2603 72 3669 3671 # SOLV-1080-TIP3-OH2-OT SOLV-1080-TIP3-H2-HT + 2604 72 3672 3673 # SOLV-1081-TIP3-OH2-OT SOLV-1081-TIP3-H1-HT + 2605 72 3672 3674 # SOLV-1081-TIP3-OH2-OT SOLV-1081-TIP3-H2-HT + 2606 72 3675 3676 # SOLV-1082-TIP3-OH2-OT SOLV-1082-TIP3-H1-HT + 2607 72 3675 3677 # SOLV-1082-TIP3-OH2-OT SOLV-1082-TIP3-H2-HT + 2608 72 3678 3679 # SOLV-1083-TIP3-OH2-OT SOLV-1083-TIP3-H1-HT + 2609 72 3678 3680 # SOLV-1083-TIP3-OH2-OT SOLV-1083-TIP3-H2-HT + 2610 72 3681 3682 # SOLV-1084-TIP3-OH2-OT SOLV-1084-TIP3-H1-HT + 2611 72 3681 3683 # SOLV-1084-TIP3-OH2-OT SOLV-1084-TIP3-H2-HT + 2612 72 3684 3685 # SOLV-1085-TIP3-OH2-OT SOLV-1085-TIP3-H1-HT + 2613 72 3684 3686 # SOLV-1085-TIP3-OH2-OT SOLV-1085-TIP3-H2-HT + 2614 72 3687 3688 # SOLV-1086-TIP3-OH2-OT SOLV-1086-TIP3-H1-HT + 2615 72 3687 3689 # SOLV-1086-TIP3-OH2-OT SOLV-1086-TIP3-H2-HT + 2616 72 3690 3691 # SOLV-1087-TIP3-OH2-OT SOLV-1087-TIP3-H1-HT + 2617 72 3690 3692 # SOLV-1087-TIP3-OH2-OT SOLV-1087-TIP3-H2-HT + 2618 72 3693 3694 # SOLV-1088-TIP3-OH2-OT SOLV-1088-TIP3-H1-HT + 2619 72 3693 3695 # SOLV-1088-TIP3-OH2-OT SOLV-1088-TIP3-H2-HT + 2620 72 3696 3697 # SOLV-1089-TIP3-OH2-OT SOLV-1089-TIP3-H1-HT + 2621 72 3696 3698 # SOLV-1089-TIP3-OH2-OT SOLV-1089-TIP3-H2-HT + 2622 72 3699 3700 # SOLV-1090-TIP3-OH2-OT SOLV-1090-TIP3-H1-HT + 2623 72 3699 3701 # SOLV-1090-TIP3-OH2-OT SOLV-1090-TIP3-H2-HT + 2624 72 3702 3703 # SOLV-1091-TIP3-OH2-OT SOLV-1091-TIP3-H1-HT + 2625 72 3702 3704 # SOLV-1091-TIP3-OH2-OT SOLV-1091-TIP3-H2-HT + 2626 72 3705 3706 # SOLV-1092-TIP3-OH2-OT SOLV-1092-TIP3-H1-HT + 2627 72 3705 3707 # SOLV-1092-TIP3-OH2-OT SOLV-1092-TIP3-H2-HT + 2628 72 3708 3709 # SOLV-1093-TIP3-OH2-OT SOLV-1093-TIP3-H1-HT + 2629 72 3708 3710 # SOLV-1093-TIP3-OH2-OT SOLV-1093-TIP3-H2-HT + 2630 72 3711 3712 # SOLV-1094-TIP3-OH2-OT SOLV-1094-TIP3-H1-HT + 2631 72 3711 3713 # SOLV-1094-TIP3-OH2-OT SOLV-1094-TIP3-H2-HT + 2632 72 3714 3715 # SOLV-1095-TIP3-OH2-OT SOLV-1095-TIP3-H1-HT + 2633 72 3714 3716 # SOLV-1095-TIP3-OH2-OT SOLV-1095-TIP3-H2-HT + 2634 72 3717 3718 # SOLV-1096-TIP3-OH2-OT SOLV-1096-TIP3-H1-HT + 2635 72 3717 3719 # SOLV-1096-TIP3-OH2-OT SOLV-1096-TIP3-H2-HT + 2636 72 3720 3721 # SOLV-1097-TIP3-OH2-OT SOLV-1097-TIP3-H1-HT + 2637 72 3720 3722 # SOLV-1097-TIP3-OH2-OT SOLV-1097-TIP3-H2-HT + 2638 72 3723 3724 # SOLV-1098-TIP3-OH2-OT SOLV-1098-TIP3-H1-HT + 2639 72 3723 3725 # SOLV-1098-TIP3-OH2-OT SOLV-1098-TIP3-H2-HT + 2640 72 3726 3727 # SOLV-1099-TIP3-OH2-OT SOLV-1099-TIP3-H1-HT + 2641 72 3726 3728 # SOLV-1099-TIP3-OH2-OT SOLV-1099-TIP3-H2-HT + 2642 72 3729 3730 # SOLV-1100-TIP3-OH2-OT SOLV-1100-TIP3-H1-HT + 2643 72 3729 3731 # SOLV-1100-TIP3-OH2-OT SOLV-1100-TIP3-H2-HT + 2644 72 3732 3733 # SOLV-1101-TIP3-OH2-OT SOLV-1101-TIP3-H1-HT + 2645 72 3732 3734 # SOLV-1101-TIP3-OH2-OT SOLV-1101-TIP3-H2-HT + 2646 72 3735 3736 # SOLV-1102-TIP3-OH2-OT SOLV-1102-TIP3-H1-HT + 2647 72 3735 3737 # SOLV-1102-TIP3-OH2-OT SOLV-1102-TIP3-H2-HT + 2648 72 3738 3739 # SOLV-1103-TIP3-OH2-OT SOLV-1103-TIP3-H1-HT + 2649 72 3738 3740 # SOLV-1103-TIP3-OH2-OT SOLV-1103-TIP3-H2-HT + 2650 72 3741 3742 # SOLV-1104-TIP3-OH2-OT SOLV-1104-TIP3-H1-HT + 2651 72 3741 3743 # SOLV-1104-TIP3-OH2-OT SOLV-1104-TIP3-H2-HT + 2652 72 3744 3745 # SOLV-1105-TIP3-OH2-OT SOLV-1105-TIP3-H1-HT + 2653 72 3744 3746 # SOLV-1105-TIP3-OH2-OT SOLV-1105-TIP3-H2-HT + 2654 72 3747 3748 # SOLV-1106-TIP3-OH2-OT SOLV-1106-TIP3-H1-HT + 2655 72 3747 3749 # SOLV-1106-TIP3-OH2-OT SOLV-1106-TIP3-H2-HT + 2656 72 3750 3751 # SOLV-1107-TIP3-OH2-OT SOLV-1107-TIP3-H1-HT + 2657 72 3750 3752 # SOLV-1107-TIP3-OH2-OT SOLV-1107-TIP3-H2-HT + 2658 72 3753 3754 # SOLV-1108-TIP3-OH2-OT SOLV-1108-TIP3-H1-HT + 2659 72 3753 3755 # SOLV-1108-TIP3-OH2-OT SOLV-1108-TIP3-H2-HT + 2660 72 3756 3757 # SOLV-1109-TIP3-OH2-OT SOLV-1109-TIP3-H1-HT + 2661 72 3756 3758 # SOLV-1109-TIP3-OH2-OT SOLV-1109-TIP3-H2-HT + 2662 72 3759 3760 # SOLV-1110-TIP3-OH2-OT SOLV-1110-TIP3-H1-HT + 2663 72 3759 3761 # SOLV-1110-TIP3-OH2-OT SOLV-1110-TIP3-H2-HT + 2664 72 3762 3763 # SOLV-1111-TIP3-OH2-OT SOLV-1111-TIP3-H1-HT + 2665 72 3762 3764 # SOLV-1111-TIP3-OH2-OT SOLV-1111-TIP3-H2-HT + 2666 72 3765 3766 # SOLV-1112-TIP3-OH2-OT SOLV-1112-TIP3-H1-HT + 2667 72 3765 3767 # SOLV-1112-TIP3-OH2-OT SOLV-1112-TIP3-H2-HT + 2668 72 3768 3769 # SOLV-1113-TIP3-OH2-OT SOLV-1113-TIP3-H1-HT + 2669 72 3768 3770 # SOLV-1113-TIP3-OH2-OT SOLV-1113-TIP3-H2-HT + 2670 72 3771 3772 # SOLV-1114-TIP3-OH2-OT SOLV-1114-TIP3-H1-HT + 2671 72 3771 3773 # SOLV-1114-TIP3-OH2-OT SOLV-1114-TIP3-H2-HT + 2672 72 3774 3775 # SOLV-1115-TIP3-OH2-OT SOLV-1115-TIP3-H1-HT + 2673 72 3774 3776 # SOLV-1115-TIP3-OH2-OT SOLV-1115-TIP3-H2-HT + 2674 72 3777 3778 # SOLV-1116-TIP3-OH2-OT SOLV-1116-TIP3-H1-HT + 2675 72 3777 3779 # SOLV-1116-TIP3-OH2-OT SOLV-1116-TIP3-H2-HT + 2676 72 3780 3781 # SOLV-1117-TIP3-OH2-OT SOLV-1117-TIP3-H1-HT + 2677 72 3780 3782 # SOLV-1117-TIP3-OH2-OT SOLV-1117-TIP3-H2-HT + 2678 72 3783 3784 # SOLV-1118-TIP3-OH2-OT SOLV-1118-TIP3-H1-HT + 2679 72 3783 3785 # SOLV-1118-TIP3-OH2-OT SOLV-1118-TIP3-H2-HT + 2680 72 3786 3787 # SOLV-1119-TIP3-OH2-OT SOLV-1119-TIP3-H1-HT + 2681 72 3786 3788 # SOLV-1119-TIP3-OH2-OT SOLV-1119-TIP3-H2-HT + 2682 72 3789 3790 # SOLV-1120-TIP3-OH2-OT SOLV-1120-TIP3-H1-HT + 2683 72 3789 3791 # SOLV-1120-TIP3-OH2-OT SOLV-1120-TIP3-H2-HT + 2684 72 3792 3793 # SOLV-1121-TIP3-OH2-OT SOLV-1121-TIP3-H1-HT + 2685 72 3792 3794 # SOLV-1121-TIP3-OH2-OT SOLV-1121-TIP3-H2-HT + 2686 72 3795 3796 # SOLV-1122-TIP3-OH2-OT SOLV-1122-TIP3-H1-HT + 2687 72 3795 3797 # SOLV-1122-TIP3-OH2-OT SOLV-1122-TIP3-H2-HT + 2688 72 3798 3799 # SOLV-1123-TIP3-OH2-OT SOLV-1123-TIP3-H1-HT + 2689 72 3798 3800 # SOLV-1123-TIP3-OH2-OT SOLV-1123-TIP3-H2-HT + 2690 72 3801 3802 # SOLV-1124-TIP3-OH2-OT SOLV-1124-TIP3-H1-HT + 2691 72 3801 3803 # SOLV-1124-TIP3-OH2-OT SOLV-1124-TIP3-H2-HT + 2692 72 3804 3805 # SOLV-1125-TIP3-OH2-OT SOLV-1125-TIP3-H1-HT + 2693 72 3804 3806 # SOLV-1125-TIP3-OH2-OT SOLV-1125-TIP3-H2-HT + 2694 72 3807 3808 # SOLV-1126-TIP3-OH2-OT SOLV-1126-TIP3-H1-HT + 2695 72 3807 3809 # SOLV-1126-TIP3-OH2-OT SOLV-1126-TIP3-H2-HT + 2696 72 3810 3811 # SOLV-1127-TIP3-OH2-OT SOLV-1127-TIP3-H1-HT + 2697 72 3810 3812 # SOLV-1127-TIP3-OH2-OT SOLV-1127-TIP3-H2-HT + 2698 72 3813 3814 # SOLV-1128-TIP3-OH2-OT SOLV-1128-TIP3-H1-HT + 2699 72 3813 3815 # SOLV-1128-TIP3-OH2-OT SOLV-1128-TIP3-H2-HT + 2700 72 3816 3817 # SOLV-1129-TIP3-OH2-OT SOLV-1129-TIP3-H1-HT + 2701 72 3816 3818 # SOLV-1129-TIP3-OH2-OT SOLV-1129-TIP3-H2-HT + 2702 72 3819 3820 # SOLV-1130-TIP3-OH2-OT SOLV-1130-TIP3-H1-HT + 2703 72 3819 3821 # SOLV-1130-TIP3-OH2-OT SOLV-1130-TIP3-H2-HT + 2704 72 3822 3823 # SOLV-1131-TIP3-OH2-OT SOLV-1131-TIP3-H1-HT + 2705 72 3822 3824 # SOLV-1131-TIP3-OH2-OT SOLV-1131-TIP3-H2-HT + 2706 72 3825 3826 # SOLV-1132-TIP3-OH2-OT SOLV-1132-TIP3-H1-HT + 2707 72 3825 3827 # SOLV-1132-TIP3-OH2-OT SOLV-1132-TIP3-H2-HT + 2708 72 3828 3829 # SOLV-1133-TIP3-OH2-OT SOLV-1133-TIP3-H1-HT + 2709 72 3828 3830 # SOLV-1133-TIP3-OH2-OT SOLV-1133-TIP3-H2-HT + 2710 72 3831 3832 # SOLV-1134-TIP3-OH2-OT SOLV-1134-TIP3-H1-HT + 2711 72 3831 3833 # SOLV-1134-TIP3-OH2-OT SOLV-1134-TIP3-H2-HT + 2712 72 3834 3835 # SOLV-1135-TIP3-OH2-OT SOLV-1135-TIP3-H1-HT + 2713 72 3834 3836 # SOLV-1135-TIP3-OH2-OT SOLV-1135-TIP3-H2-HT + 2714 72 3837 3838 # SOLV-1136-TIP3-OH2-OT SOLV-1136-TIP3-H1-HT + 2715 72 3837 3839 # SOLV-1136-TIP3-OH2-OT SOLV-1136-TIP3-H2-HT + 2716 72 3840 3841 # SOLV-1137-TIP3-OH2-OT SOLV-1137-TIP3-H1-HT + 2717 72 3840 3842 # SOLV-1137-TIP3-OH2-OT SOLV-1137-TIP3-H2-HT + 2718 72 3843 3844 # SOLV-1138-TIP3-OH2-OT SOLV-1138-TIP3-H1-HT + 2719 72 3843 3845 # SOLV-1138-TIP3-OH2-OT SOLV-1138-TIP3-H2-HT + 2720 72 3846 3847 # SOLV-1139-TIP3-OH2-OT SOLV-1139-TIP3-H1-HT + 2721 72 3846 3848 # SOLV-1139-TIP3-OH2-OT SOLV-1139-TIP3-H2-HT + 2722 72 3849 3850 # SOLV-1140-TIP3-OH2-OT SOLV-1140-TIP3-H1-HT + 2723 72 3849 3851 # SOLV-1140-TIP3-OH2-OT SOLV-1140-TIP3-H2-HT + 2724 72 3852 3853 # SOLV-1141-TIP3-OH2-OT SOLV-1141-TIP3-H1-HT + 2725 72 3852 3854 # SOLV-1141-TIP3-OH2-OT SOLV-1141-TIP3-H2-HT + 2726 72 3855 3856 # SOLV-1142-TIP3-OH2-OT SOLV-1142-TIP3-H1-HT + 2727 72 3855 3857 # SOLV-1142-TIP3-OH2-OT SOLV-1142-TIP3-H2-HT + 2728 72 3858 3859 # SOLV-1143-TIP3-OH2-OT SOLV-1143-TIP3-H1-HT + 2729 72 3858 3860 # SOLV-1143-TIP3-OH2-OT SOLV-1143-TIP3-H2-HT + 2730 72 3861 3862 # SOLV-1144-TIP3-OH2-OT SOLV-1144-TIP3-H1-HT + 2731 72 3861 3863 # SOLV-1144-TIP3-OH2-OT SOLV-1144-TIP3-H2-HT + 2732 72 3864 3865 # SOLV-1145-TIP3-OH2-OT SOLV-1145-TIP3-H1-HT + 2733 72 3864 3866 # SOLV-1145-TIP3-OH2-OT SOLV-1145-TIP3-H2-HT + 2734 72 3867 3868 # SOLV-1146-TIP3-OH2-OT SOLV-1146-TIP3-H1-HT + 2735 72 3867 3869 # SOLV-1146-TIP3-OH2-OT SOLV-1146-TIP3-H2-HT + 2736 72 3870 3871 # SOLV-1147-TIP3-OH2-OT SOLV-1147-TIP3-H1-HT + 2737 72 3870 3872 # SOLV-1147-TIP3-OH2-OT SOLV-1147-TIP3-H2-HT + 2738 72 3873 3874 # SOLV-1148-TIP3-OH2-OT SOLV-1148-TIP3-H1-HT + 2739 72 3873 3875 # SOLV-1148-TIP3-OH2-OT SOLV-1148-TIP3-H2-HT + 2740 72 3876 3877 # SOLV-1149-TIP3-OH2-OT SOLV-1149-TIP3-H1-HT + 2741 72 3876 3878 # SOLV-1149-TIP3-OH2-OT SOLV-1149-TIP3-H2-HT + 2742 72 3879 3880 # SOLV-1150-TIP3-OH2-OT SOLV-1150-TIP3-H1-HT + 2743 72 3879 3881 # SOLV-1150-TIP3-OH2-OT SOLV-1150-TIP3-H2-HT + 2744 72 3882 3883 # SOLV-1151-TIP3-OH2-OT SOLV-1151-TIP3-H1-HT + 2745 72 3882 3884 # SOLV-1151-TIP3-OH2-OT SOLV-1151-TIP3-H2-HT + 2746 72 3885 3886 # SOLV-1152-TIP3-OH2-OT SOLV-1152-TIP3-H1-HT + 2747 72 3885 3887 # SOLV-1152-TIP3-OH2-OT SOLV-1152-TIP3-H2-HT + 2748 72 3888 3889 # SOLV-1153-TIP3-OH2-OT SOLV-1153-TIP3-H1-HT + 2749 72 3888 3890 # SOLV-1153-TIP3-OH2-OT SOLV-1153-TIP3-H2-HT + 2750 72 3891 3892 # SOLV-1154-TIP3-OH2-OT SOLV-1154-TIP3-H1-HT + 2751 72 3891 3893 # SOLV-1154-TIP3-OH2-OT SOLV-1154-TIP3-H2-HT + 2752 72 3894 3895 # SOLV-1155-TIP3-OH2-OT SOLV-1155-TIP3-H1-HT + 2753 72 3894 3896 # SOLV-1155-TIP3-OH2-OT SOLV-1155-TIP3-H2-HT + 2754 72 3897 3898 # SOLV-1156-TIP3-OH2-OT SOLV-1156-TIP3-H1-HT + 2755 72 3897 3899 # SOLV-1156-TIP3-OH2-OT SOLV-1156-TIP3-H2-HT + 2756 72 3900 3901 # SOLV-1157-TIP3-OH2-OT SOLV-1157-TIP3-H1-HT + 2757 72 3900 3902 # SOLV-1157-TIP3-OH2-OT SOLV-1157-TIP3-H2-HT + 2758 72 3903 3904 # SOLV-1158-TIP3-OH2-OT SOLV-1158-TIP3-H1-HT + 2759 72 3903 3905 # SOLV-1158-TIP3-OH2-OT SOLV-1158-TIP3-H2-HT + 2760 72 3906 3907 # SOLV-1159-TIP3-OH2-OT SOLV-1159-TIP3-H1-HT + 2761 72 3906 3908 # SOLV-1159-TIP3-OH2-OT SOLV-1159-TIP3-H2-HT + 2762 72 3909 3910 # SOLV-1160-TIP3-OH2-OT SOLV-1160-TIP3-H1-HT + 2763 72 3909 3911 # SOLV-1160-TIP3-OH2-OT SOLV-1160-TIP3-H2-HT + 2764 72 3912 3913 # SOLV-1161-TIP3-OH2-OT SOLV-1161-TIP3-H1-HT + 2765 72 3912 3914 # SOLV-1161-TIP3-OH2-OT SOLV-1161-TIP3-H2-HT + 2766 72 3915 3916 # SOLV-1162-TIP3-OH2-OT SOLV-1162-TIP3-H1-HT + 2767 72 3915 3917 # SOLV-1162-TIP3-OH2-OT SOLV-1162-TIP3-H2-HT + 2768 72 3918 3919 # SOLV-1163-TIP3-OH2-OT SOLV-1163-TIP3-H1-HT + 2769 72 3918 3920 # SOLV-1163-TIP3-OH2-OT SOLV-1163-TIP3-H2-HT + 2770 72 3921 3922 # SOLV-1164-TIP3-OH2-OT SOLV-1164-TIP3-H1-HT + 2771 72 3921 3923 # SOLV-1164-TIP3-OH2-OT SOLV-1164-TIP3-H2-HT + 2772 72 3924 3925 # SOLV-1165-TIP3-OH2-OT SOLV-1165-TIP3-H1-HT + 2773 72 3924 3926 # SOLV-1165-TIP3-OH2-OT SOLV-1165-TIP3-H2-HT + 2774 72 3927 3928 # SOLV-1166-TIP3-OH2-OT SOLV-1166-TIP3-H1-HT + 2775 72 3927 3929 # SOLV-1166-TIP3-OH2-OT SOLV-1166-TIP3-H2-HT + 2776 72 3930 3931 # SOLV-1167-TIP3-OH2-OT SOLV-1167-TIP3-H1-HT + 2777 72 3930 3932 # SOLV-1167-TIP3-OH2-OT SOLV-1167-TIP3-H2-HT + 2778 72 3933 3934 # SOLV-1168-TIP3-OH2-OT SOLV-1168-TIP3-H1-HT + 2779 72 3933 3935 # SOLV-1168-TIP3-OH2-OT SOLV-1168-TIP3-H2-HT + 2780 72 3936 3937 # SOLV-1169-TIP3-OH2-OT SOLV-1169-TIP3-H1-HT + 2781 72 3936 3938 # SOLV-1169-TIP3-OH2-OT SOLV-1169-TIP3-H2-HT + 2782 72 3939 3940 # SOLV-1170-TIP3-OH2-OT SOLV-1170-TIP3-H1-HT + 2783 72 3939 3941 # SOLV-1170-TIP3-OH2-OT SOLV-1170-TIP3-H2-HT + 2784 72 3942 3943 # SOLV-1171-TIP3-OH2-OT SOLV-1171-TIP3-H1-HT + 2785 72 3942 3944 # SOLV-1171-TIP3-OH2-OT SOLV-1171-TIP3-H2-HT + 2786 72 3945 3946 # SOLV-1172-TIP3-OH2-OT SOLV-1172-TIP3-H1-HT + 2787 72 3945 3947 # SOLV-1172-TIP3-OH2-OT SOLV-1172-TIP3-H2-HT + 2788 72 3948 3949 # SOLV-1173-TIP3-OH2-OT SOLV-1173-TIP3-H1-HT + 2789 72 3948 3950 # SOLV-1173-TIP3-OH2-OT SOLV-1173-TIP3-H2-HT + 2790 72 3951 3952 # SOLV-1174-TIP3-OH2-OT SOLV-1174-TIP3-H1-HT + 2791 72 3951 3953 # SOLV-1174-TIP3-OH2-OT SOLV-1174-TIP3-H2-HT + 2792 72 3954 3955 # SOLV-1175-TIP3-OH2-OT SOLV-1175-TIP3-H1-HT + 2793 72 3954 3956 # SOLV-1175-TIP3-OH2-OT SOLV-1175-TIP3-H2-HT + 2794 72 3957 3958 # SOLV-1176-TIP3-OH2-OT SOLV-1176-TIP3-H1-HT + 2795 72 3957 3959 # SOLV-1176-TIP3-OH2-OT SOLV-1176-TIP3-H2-HT + 2796 72 3960 3961 # SOLV-1177-TIP3-OH2-OT SOLV-1177-TIP3-H1-HT + 2797 72 3960 3962 # SOLV-1177-TIP3-OH2-OT SOLV-1177-TIP3-H2-HT + 2798 72 3963 3964 # SOLV-1178-TIP3-OH2-OT SOLV-1178-TIP3-H1-HT + 2799 72 3963 3965 # SOLV-1178-TIP3-OH2-OT SOLV-1178-TIP3-H2-HT + 2800 72 3966 3967 # SOLV-1179-TIP3-OH2-OT SOLV-1179-TIP3-H1-HT + 2801 72 3966 3968 # SOLV-1179-TIP3-OH2-OT SOLV-1179-TIP3-H2-HT + 2802 72 3969 3970 # SOLV-1180-TIP3-OH2-OT SOLV-1180-TIP3-H1-HT + 2803 72 3969 3971 # SOLV-1180-TIP3-OH2-OT SOLV-1180-TIP3-H2-HT + 2804 72 3972 3973 # SOLV-1181-TIP3-OH2-OT SOLV-1181-TIP3-H1-HT + 2805 72 3972 3974 # SOLV-1181-TIP3-OH2-OT SOLV-1181-TIP3-H2-HT + 2806 72 3975 3976 # SOLV-1182-TIP3-OH2-OT SOLV-1182-TIP3-H1-HT + 2807 72 3975 3977 # SOLV-1182-TIP3-OH2-OT SOLV-1182-TIP3-H2-HT + 2808 72 3978 3979 # SOLV-1183-TIP3-OH2-OT SOLV-1183-TIP3-H1-HT + 2809 72 3978 3980 # SOLV-1183-TIP3-OH2-OT SOLV-1183-TIP3-H2-HT + 2810 72 3981 3982 # SOLV-1184-TIP3-OH2-OT SOLV-1184-TIP3-H1-HT + 2811 72 3981 3983 # SOLV-1184-TIP3-OH2-OT SOLV-1184-TIP3-H2-HT + 2812 72 3984 3985 # SOLV-1185-TIP3-OH2-OT SOLV-1185-TIP3-H1-HT + 2813 72 3984 3986 # SOLV-1185-TIP3-OH2-OT SOLV-1185-TIP3-H2-HT + 2814 72 3987 3988 # SOLV-1186-TIP3-OH2-OT SOLV-1186-TIP3-H1-HT + 2815 72 3987 3989 # SOLV-1186-TIP3-OH2-OT SOLV-1186-TIP3-H2-HT + 2816 72 3990 3991 # SOLV-1187-TIP3-OH2-OT SOLV-1187-TIP3-H1-HT + 2817 72 3990 3992 # SOLV-1187-TIP3-OH2-OT SOLV-1187-TIP3-H2-HT + 2818 72 3993 3994 # SOLV-1188-TIP3-OH2-OT SOLV-1188-TIP3-H1-HT + 2819 72 3993 3995 # SOLV-1188-TIP3-OH2-OT SOLV-1188-TIP3-H2-HT + 2820 72 3996 3997 # SOLV-1189-TIP3-OH2-OT SOLV-1189-TIP3-H1-HT + 2821 72 3996 3998 # SOLV-1189-TIP3-OH2-OT SOLV-1189-TIP3-H2-HT + 2822 72 3999 4000 # SOLV-1190-TIP3-OH2-OT SOLV-1190-TIP3-H1-HT + 2823 72 3999 4001 # SOLV-1190-TIP3-OH2-OT SOLV-1190-TIP3-H2-HT + 2824 72 4002 4003 # SOLV-1191-TIP3-OH2-OT SOLV-1191-TIP3-H1-HT + 2825 72 4002 4004 # SOLV-1191-TIP3-OH2-OT SOLV-1191-TIP3-H2-HT + 2826 72 4005 4006 # SOLV-1192-TIP3-OH2-OT SOLV-1192-TIP3-H1-HT + 2827 72 4005 4007 # SOLV-1192-TIP3-OH2-OT SOLV-1192-TIP3-H2-HT + 2828 72 4008 4009 # SOLV-1193-TIP3-OH2-OT SOLV-1193-TIP3-H1-HT + 2829 72 4008 4010 # SOLV-1193-TIP3-OH2-OT SOLV-1193-TIP3-H2-HT + 2830 72 4011 4012 # SOLV-1194-TIP3-OH2-OT SOLV-1194-TIP3-H1-HT + 2831 72 4011 4013 # SOLV-1194-TIP3-OH2-OT SOLV-1194-TIP3-H2-HT + 2832 72 4014 4015 # SOLV-1195-TIP3-OH2-OT SOLV-1195-TIP3-H1-HT + 2833 72 4014 4016 # SOLV-1195-TIP3-OH2-OT SOLV-1195-TIP3-H2-HT + 2834 72 4017 4018 # SOLV-1196-TIP3-OH2-OT SOLV-1196-TIP3-H1-HT + 2835 72 4017 4019 # SOLV-1196-TIP3-OH2-OT SOLV-1196-TIP3-H2-HT + 2836 72 4020 4021 # SOLV-1197-TIP3-OH2-OT SOLV-1197-TIP3-H1-HT + 2837 72 4020 4022 # SOLV-1197-TIP3-OH2-OT SOLV-1197-TIP3-H2-HT + 2838 72 4023 4024 # SOLV-1198-TIP3-OH2-OT SOLV-1198-TIP3-H1-HT + 2839 72 4023 4025 # SOLV-1198-TIP3-OH2-OT SOLV-1198-TIP3-H2-HT + 2840 72 4026 4027 # SOLV-1199-TIP3-OH2-OT SOLV-1199-TIP3-H1-HT + 2841 72 4026 4028 # SOLV-1199-TIP3-OH2-OT SOLV-1199-TIP3-H2-HT + 2842 72 4029 4030 # SOLV-1200-TIP3-OH2-OT SOLV-1200-TIP3-H1-HT + 2843 72 4029 4031 # SOLV-1200-TIP3-OH2-OT SOLV-1200-TIP3-H2-HT + 2844 72 4032 4033 # SOLV-1201-TIP3-OH2-OT SOLV-1201-TIP3-H1-HT + 2845 72 4032 4034 # SOLV-1201-TIP3-OH2-OT SOLV-1201-TIP3-H2-HT + 2846 72 4035 4036 # SOLV-1202-TIP3-OH2-OT SOLV-1202-TIP3-H1-HT + 2847 72 4035 4037 # SOLV-1202-TIP3-OH2-OT SOLV-1202-TIP3-H2-HT + 2848 72 4038 4039 # SOLV-1203-TIP3-OH2-OT SOLV-1203-TIP3-H1-HT + 2849 72 4038 4040 # SOLV-1203-TIP3-OH2-OT SOLV-1203-TIP3-H2-HT + 2850 72 4041 4042 # SOLV-1204-TIP3-OH2-OT SOLV-1204-TIP3-H1-HT + 2851 72 4041 4043 # SOLV-1204-TIP3-OH2-OT SOLV-1204-TIP3-H2-HT + 2852 72 4044 4045 # SOLV-1205-TIP3-OH2-OT SOLV-1205-TIP3-H1-HT + 2853 72 4044 4046 # SOLV-1205-TIP3-OH2-OT SOLV-1205-TIP3-H2-HT + 2854 72 4047 4048 # SOLV-1206-TIP3-OH2-OT SOLV-1206-TIP3-H1-HT + 2855 72 4047 4049 # SOLV-1206-TIP3-OH2-OT SOLV-1206-TIP3-H2-HT + 2856 72 4050 4051 # SOLV-1207-TIP3-OH2-OT SOLV-1207-TIP3-H1-HT + 2857 72 4050 4052 # SOLV-1207-TIP3-OH2-OT SOLV-1207-TIP3-H2-HT + 2858 72 4053 4054 # SOLV-1208-TIP3-OH2-OT SOLV-1208-TIP3-H1-HT + 2859 72 4053 4055 # SOLV-1208-TIP3-OH2-OT SOLV-1208-TIP3-H2-HT + 2860 72 4056 4057 # SOLV-1209-TIP3-OH2-OT SOLV-1209-TIP3-H1-HT + 2861 72 4056 4058 # SOLV-1209-TIP3-OH2-OT SOLV-1209-TIP3-H2-HT + 2862 72 4059 4060 # SOLV-1210-TIP3-OH2-OT SOLV-1210-TIP3-H1-HT + 2863 72 4059 4061 # SOLV-1210-TIP3-OH2-OT SOLV-1210-TIP3-H2-HT + 2864 72 4062 4063 # SOLV-1211-TIP3-OH2-OT SOLV-1211-TIP3-H1-HT + 2865 72 4062 4064 # SOLV-1211-TIP3-OH2-OT SOLV-1211-TIP3-H2-HT + 2866 72 4065 4066 # SOLV-1212-TIP3-OH2-OT SOLV-1212-TIP3-H1-HT + 2867 72 4065 4067 # SOLV-1212-TIP3-OH2-OT SOLV-1212-TIP3-H2-HT + 2868 72 4068 4069 # SOLV-1213-TIP3-OH2-OT SOLV-1213-TIP3-H1-HT + 2869 72 4068 4070 # SOLV-1213-TIP3-OH2-OT SOLV-1213-TIP3-H2-HT + 2870 72 4071 4072 # SOLV-1214-TIP3-OH2-OT SOLV-1214-TIP3-H1-HT + 2871 72 4071 4073 # SOLV-1214-TIP3-OH2-OT SOLV-1214-TIP3-H2-HT + 2872 72 4074 4075 # SOLV-1215-TIP3-OH2-OT SOLV-1215-TIP3-H1-HT + 2873 72 4074 4076 # SOLV-1215-TIP3-OH2-OT SOLV-1215-TIP3-H2-HT + 2874 72 4077 4078 # SOLV-1216-TIP3-OH2-OT SOLV-1216-TIP3-H1-HT + 2875 72 4077 4079 # SOLV-1216-TIP3-OH2-OT SOLV-1216-TIP3-H2-HT + 2876 72 4080 4081 # SOLV-1217-TIP3-OH2-OT SOLV-1217-TIP3-H1-HT + 2877 72 4080 4082 # SOLV-1217-TIP3-OH2-OT SOLV-1217-TIP3-H2-HT + 2878 72 4083 4084 # SOLV-1218-TIP3-OH2-OT SOLV-1218-TIP3-H1-HT + 2879 72 4083 4085 # SOLV-1218-TIP3-OH2-OT SOLV-1218-TIP3-H2-HT + 2880 72 4086 4087 # SOLV-1219-TIP3-OH2-OT SOLV-1219-TIP3-H1-HT + 2881 72 4086 4088 # SOLV-1219-TIP3-OH2-OT SOLV-1219-TIP3-H2-HT + 2882 72 4089 4090 # SOLV-1220-TIP3-OH2-OT SOLV-1220-TIP3-H1-HT + 2883 72 4089 4091 # SOLV-1220-TIP3-OH2-OT SOLV-1220-TIP3-H2-HT + 2884 72 4092 4093 # SOLV-1221-TIP3-OH2-OT SOLV-1221-TIP3-H1-HT + 2885 72 4092 4094 # SOLV-1221-TIP3-OH2-OT SOLV-1221-TIP3-H2-HT + 2886 72 4095 4096 # SOLV-1222-TIP3-OH2-OT SOLV-1222-TIP3-H1-HT + 2887 72 4095 4097 # SOLV-1222-TIP3-OH2-OT SOLV-1222-TIP3-H2-HT + 2888 72 4098 4099 # SOLV-1223-TIP3-OH2-OT SOLV-1223-TIP3-H1-HT + 2889 72 4098 4100 # SOLV-1223-TIP3-OH2-OT SOLV-1223-TIP3-H2-HT + 2890 72 4101 4102 # SOLV-1224-TIP3-OH2-OT SOLV-1224-TIP3-H1-HT + 2891 72 4101 4103 # SOLV-1224-TIP3-OH2-OT SOLV-1224-TIP3-H2-HT + 2892 72 4104 4105 # SOLV-1225-TIP3-OH2-OT SOLV-1225-TIP3-H1-HT + 2893 72 4104 4106 # SOLV-1225-TIP3-OH2-OT SOLV-1225-TIP3-H2-HT + 2894 72 4107 4108 # SOLV-1226-TIP3-OH2-OT SOLV-1226-TIP3-H1-HT + 2895 72 4107 4109 # SOLV-1226-TIP3-OH2-OT SOLV-1226-TIP3-H2-HT + 2896 72 4110 4111 # SOLV-1227-TIP3-OH2-OT SOLV-1227-TIP3-H1-HT + 2897 72 4110 4112 # SOLV-1227-TIP3-OH2-OT SOLV-1227-TIP3-H2-HT + 2898 72 4113 4114 # SOLV-1228-TIP3-OH2-OT SOLV-1228-TIP3-H1-HT + 2899 72 4113 4115 # SOLV-1228-TIP3-OH2-OT SOLV-1228-TIP3-H2-HT + 2900 72 4116 4117 # SOLV-1229-TIP3-OH2-OT SOLV-1229-TIP3-H1-HT + 2901 72 4116 4118 # SOLV-1229-TIP3-OH2-OT SOLV-1229-TIP3-H2-HT + 2902 72 4119 4120 # SOLV-1230-TIP3-OH2-OT SOLV-1230-TIP3-H1-HT + 2903 72 4119 4121 # SOLV-1230-TIP3-OH2-OT SOLV-1230-TIP3-H2-HT + 2904 72 4122 4123 # SOLV-1231-TIP3-OH2-OT SOLV-1231-TIP3-H1-HT + 2905 72 4122 4124 # SOLV-1231-TIP3-OH2-OT SOLV-1231-TIP3-H2-HT + 2906 72 4125 4126 # SOLV-1232-TIP3-OH2-OT SOLV-1232-TIP3-H1-HT + 2907 72 4125 4127 # SOLV-1232-TIP3-OH2-OT SOLV-1232-TIP3-H2-HT + 2908 72 4128 4129 # SOLV-1233-TIP3-OH2-OT SOLV-1233-TIP3-H1-HT + 2909 72 4128 4130 # SOLV-1233-TIP3-OH2-OT SOLV-1233-TIP3-H2-HT + 2910 72 4131 4132 # SOLV-1234-TIP3-OH2-OT SOLV-1234-TIP3-H1-HT + 2911 72 4131 4133 # SOLV-1234-TIP3-OH2-OT SOLV-1234-TIP3-H2-HT + 2912 72 4134 4135 # SOLV-1235-TIP3-OH2-OT SOLV-1235-TIP3-H1-HT + 2913 72 4134 4136 # SOLV-1235-TIP3-OH2-OT SOLV-1235-TIP3-H2-HT + 2914 72 4137 4138 # SOLV-1236-TIP3-OH2-OT SOLV-1236-TIP3-H1-HT + 2915 72 4137 4139 # SOLV-1236-TIP3-OH2-OT SOLV-1236-TIP3-H2-HT + 2916 72 4140 4141 # SOLV-1237-TIP3-OH2-OT SOLV-1237-TIP3-H1-HT + 2917 72 4140 4142 # SOLV-1237-TIP3-OH2-OT SOLV-1237-TIP3-H2-HT + 2918 72 4143 4144 # SOLV-1238-TIP3-OH2-OT SOLV-1238-TIP3-H1-HT + 2919 72 4143 4145 # SOLV-1238-TIP3-OH2-OT SOLV-1238-TIP3-H2-HT + 2920 72 4146 4147 # SOLV-1239-TIP3-OH2-OT SOLV-1239-TIP3-H1-HT + 2921 72 4146 4148 # SOLV-1239-TIP3-OH2-OT SOLV-1239-TIP3-H2-HT + 2922 72 4149 4150 # SOLV-1240-TIP3-OH2-OT SOLV-1240-TIP3-H1-HT + 2923 72 4149 4151 # SOLV-1240-TIP3-OH2-OT SOLV-1240-TIP3-H2-HT + 2924 72 4152 4153 # SOLV-1241-TIP3-OH2-OT SOLV-1241-TIP3-H1-HT + 2925 72 4152 4154 # SOLV-1241-TIP3-OH2-OT SOLV-1241-TIP3-H2-HT + 2926 72 4155 4156 # SOLV-1242-TIP3-OH2-OT SOLV-1242-TIP3-H1-HT + 2927 72 4155 4157 # SOLV-1242-TIP3-OH2-OT SOLV-1242-TIP3-H2-HT + 2928 72 4158 4159 # SOLV-1243-TIP3-OH2-OT SOLV-1243-TIP3-H1-HT + 2929 72 4158 4160 # SOLV-1243-TIP3-OH2-OT SOLV-1243-TIP3-H2-HT + 2930 72 4161 4162 # SOLV-1244-TIP3-OH2-OT SOLV-1244-TIP3-H1-HT + 2931 72 4161 4163 # SOLV-1244-TIP3-OH2-OT SOLV-1244-TIP3-H2-HT + 2932 72 4164 4165 # SOLV-1245-TIP3-OH2-OT SOLV-1245-TIP3-H1-HT + 2933 72 4164 4166 # SOLV-1245-TIP3-OH2-OT SOLV-1245-TIP3-H2-HT + 2934 72 4167 4168 # SOLV-1246-TIP3-OH2-OT SOLV-1246-TIP3-H1-HT + 2935 72 4167 4169 # SOLV-1246-TIP3-OH2-OT SOLV-1246-TIP3-H2-HT + 2936 72 4170 4171 # SOLV-1247-TIP3-OH2-OT SOLV-1247-TIP3-H1-HT + 2937 72 4170 4172 # SOLV-1247-TIP3-OH2-OT SOLV-1247-TIP3-H2-HT + 2938 72 4173 4174 # SOLV-1248-TIP3-OH2-OT SOLV-1248-TIP3-H1-HT + 2939 72 4173 4175 # SOLV-1248-TIP3-OH2-OT SOLV-1248-TIP3-H2-HT + 2940 72 4176 4177 # SOLV-1249-TIP3-OH2-OT SOLV-1249-TIP3-H1-HT + 2941 72 4176 4178 # SOLV-1249-TIP3-OH2-OT SOLV-1249-TIP3-H2-HT + 2942 72 4179 4180 # SOLV-1250-TIP3-OH2-OT SOLV-1250-TIP3-H1-HT + 2943 72 4179 4181 # SOLV-1250-TIP3-OH2-OT SOLV-1250-TIP3-H2-HT + 2944 72 4182 4183 # SOLV-1251-TIP3-OH2-OT SOLV-1251-TIP3-H1-HT + 2945 72 4182 4184 # SOLV-1251-TIP3-OH2-OT SOLV-1251-TIP3-H2-HT + 2946 72 4185 4186 # SOLV-1252-TIP3-OH2-OT SOLV-1252-TIP3-H1-HT + 2947 72 4185 4187 # SOLV-1252-TIP3-OH2-OT SOLV-1252-TIP3-H2-HT + 2948 72 4188 4189 # SOLV-1253-TIP3-OH2-OT SOLV-1253-TIP3-H1-HT + 2949 72 4188 4190 # SOLV-1253-TIP3-OH2-OT SOLV-1253-TIP3-H2-HT + 2950 72 4191 4192 # SOLV-1254-TIP3-OH2-OT SOLV-1254-TIP3-H1-HT + 2951 72 4191 4193 # SOLV-1254-TIP3-OH2-OT SOLV-1254-TIP3-H2-HT + 2952 72 4194 4195 # SOLV-1255-TIP3-OH2-OT SOLV-1255-TIP3-H1-HT + 2953 72 4194 4196 # SOLV-1255-TIP3-OH2-OT SOLV-1255-TIP3-H2-HT + 2954 72 4197 4198 # SOLV-1256-TIP3-OH2-OT SOLV-1256-TIP3-H1-HT + 2955 72 4197 4199 # SOLV-1256-TIP3-OH2-OT SOLV-1256-TIP3-H2-HT + 2956 72 4200 4201 # SOLV-1257-TIP3-OH2-OT SOLV-1257-TIP3-H1-HT + 2957 72 4200 4202 # SOLV-1257-TIP3-OH2-OT SOLV-1257-TIP3-H2-HT + 2958 72 4203 4204 # SOLV-1258-TIP3-OH2-OT SOLV-1258-TIP3-H1-HT + 2959 72 4203 4205 # SOLV-1258-TIP3-OH2-OT SOLV-1258-TIP3-H2-HT + 2960 72 4206 4207 # SOLV-1259-TIP3-OH2-OT SOLV-1259-TIP3-H1-HT + 2961 72 4206 4208 # SOLV-1259-TIP3-OH2-OT SOLV-1259-TIP3-H2-HT + 2962 72 4209 4210 # SOLV-1260-TIP3-OH2-OT SOLV-1260-TIP3-H1-HT + 2963 72 4209 4211 # SOLV-1260-TIP3-OH2-OT SOLV-1260-TIP3-H2-HT + 2964 72 4212 4213 # SOLV-1261-TIP3-OH2-OT SOLV-1261-TIP3-H1-HT + 2965 72 4212 4214 # SOLV-1261-TIP3-OH2-OT SOLV-1261-TIP3-H2-HT + 2966 72 4215 4216 # SOLV-1262-TIP3-OH2-OT SOLV-1262-TIP3-H1-HT + 2967 72 4215 4217 # SOLV-1262-TIP3-OH2-OT SOLV-1262-TIP3-H2-HT + 2968 72 4218 4219 # SOLV-1263-TIP3-OH2-OT SOLV-1263-TIP3-H1-HT + 2969 72 4218 4220 # SOLV-1263-TIP3-OH2-OT SOLV-1263-TIP3-H2-HT + 2970 72 4221 4222 # SOLV-1264-TIP3-OH2-OT SOLV-1264-TIP3-H1-HT + 2971 72 4221 4223 # SOLV-1264-TIP3-OH2-OT SOLV-1264-TIP3-H2-HT + 2972 72 4224 4225 # SOLV-1265-TIP3-OH2-OT SOLV-1265-TIP3-H1-HT + 2973 72 4224 4226 # SOLV-1265-TIP3-OH2-OT SOLV-1265-TIP3-H2-HT + 2974 72 4227 4228 # SOLV-1266-TIP3-OH2-OT SOLV-1266-TIP3-H1-HT + 2975 72 4227 4229 # SOLV-1266-TIP3-OH2-OT SOLV-1266-TIP3-H2-HT + 2976 72 4230 4231 # SOLV-1267-TIP3-OH2-OT SOLV-1267-TIP3-H1-HT + 2977 72 4230 4232 # SOLV-1267-TIP3-OH2-OT SOLV-1267-TIP3-H2-HT + 2978 72 4233 4234 # SOLV-1268-TIP3-OH2-OT SOLV-1268-TIP3-H1-HT + 2979 72 4233 4235 # SOLV-1268-TIP3-OH2-OT SOLV-1268-TIP3-H2-HT + 2980 72 4236 4237 # SOLV-1269-TIP3-OH2-OT SOLV-1269-TIP3-H1-HT + 2981 72 4236 4238 # SOLV-1269-TIP3-OH2-OT SOLV-1269-TIP3-H2-HT + 2982 72 4239 4240 # SOLV-1270-TIP3-OH2-OT SOLV-1270-TIP3-H1-HT + 2983 72 4239 4241 # SOLV-1270-TIP3-OH2-OT SOLV-1270-TIP3-H2-HT + 2984 72 4242 4243 # SOLV-1271-TIP3-OH2-OT SOLV-1271-TIP3-H1-HT + 2985 72 4242 4244 # SOLV-1271-TIP3-OH2-OT SOLV-1271-TIP3-H2-HT + 2986 72 4245 4246 # SOLV-1272-TIP3-OH2-OT SOLV-1272-TIP3-H1-HT + 2987 72 4245 4247 # SOLV-1272-TIP3-OH2-OT SOLV-1272-TIP3-H2-HT + 2988 72 4248 4249 # SOLV-1273-TIP3-OH2-OT SOLV-1273-TIP3-H1-HT + 2989 72 4248 4250 # SOLV-1273-TIP3-OH2-OT SOLV-1273-TIP3-H2-HT + 2990 72 4251 4252 # SOLV-1274-TIP3-OH2-OT SOLV-1274-TIP3-H1-HT + 2991 72 4251 4253 # SOLV-1274-TIP3-OH2-OT SOLV-1274-TIP3-H2-HT + 2992 72 4254 4255 # SOLV-1275-TIP3-OH2-OT SOLV-1275-TIP3-H1-HT + 2993 72 4254 4256 # SOLV-1275-TIP3-OH2-OT SOLV-1275-TIP3-H2-HT + 2994 72 4257 4258 # SOLV-1276-TIP3-OH2-OT SOLV-1276-TIP3-H1-HT + 2995 72 4257 4259 # SOLV-1276-TIP3-OH2-OT SOLV-1276-TIP3-H2-HT + 2996 72 4260 4261 # SOLV-1277-TIP3-OH2-OT SOLV-1277-TIP3-H1-HT + 2997 72 4260 4262 # SOLV-1277-TIP3-OH2-OT SOLV-1277-TIP3-H2-HT + 2998 72 4263 4264 # SOLV-1278-TIP3-OH2-OT SOLV-1278-TIP3-H1-HT + 2999 72 4263 4265 # SOLV-1278-TIP3-OH2-OT SOLV-1278-TIP3-H2-HT + 3000 72 4266 4267 # SOLV-1279-TIP3-OH2-OT SOLV-1279-TIP3-H1-HT + 3001 72 4266 4268 # SOLV-1279-TIP3-OH2-OT SOLV-1279-TIP3-H2-HT + 3002 72 4269 4270 # SOLV-1280-TIP3-OH2-OT SOLV-1280-TIP3-H1-HT + 3003 72 4269 4271 # SOLV-1280-TIP3-OH2-OT SOLV-1280-TIP3-H2-HT + 3004 72 4272 4273 # SOLV-1281-TIP3-OH2-OT SOLV-1281-TIP3-H1-HT + 3005 72 4272 4274 # SOLV-1281-TIP3-OH2-OT SOLV-1281-TIP3-H2-HT + 3006 72 4275 4276 # SOLV-1282-TIP3-OH2-OT SOLV-1282-TIP3-H1-HT + 3007 72 4275 4277 # SOLV-1282-TIP3-OH2-OT SOLV-1282-TIP3-H2-HT + 3008 72 4278 4279 # SOLV-1283-TIP3-OH2-OT SOLV-1283-TIP3-H1-HT + 3009 72 4278 4280 # SOLV-1283-TIP3-OH2-OT SOLV-1283-TIP3-H2-HT + 3010 72 4281 4282 # SOLV-1284-TIP3-OH2-OT SOLV-1284-TIP3-H1-HT + 3011 72 4281 4283 # SOLV-1284-TIP3-OH2-OT SOLV-1284-TIP3-H2-HT + 3012 72 4284 4285 # SOLV-1285-TIP3-OH2-OT SOLV-1285-TIP3-H1-HT + 3013 72 4284 4286 # SOLV-1285-TIP3-OH2-OT SOLV-1285-TIP3-H2-HT + 3014 72 4287 4288 # SOLV-1286-TIP3-OH2-OT SOLV-1286-TIP3-H1-HT + 3015 72 4287 4289 # SOLV-1286-TIP3-OH2-OT SOLV-1286-TIP3-H2-HT + 3016 72 4290 4291 # SOLV-1287-TIP3-OH2-OT SOLV-1287-TIP3-H1-HT + 3017 72 4290 4292 # SOLV-1287-TIP3-OH2-OT SOLV-1287-TIP3-H2-HT + 3018 72 4293 4294 # SOLV-1288-TIP3-OH2-OT SOLV-1288-TIP3-H1-HT + 3019 72 4293 4295 # SOLV-1288-TIP3-OH2-OT SOLV-1288-TIP3-H2-HT + 3020 72 4296 4297 # SOLV-1289-TIP3-OH2-OT SOLV-1289-TIP3-H1-HT + 3021 72 4296 4298 # SOLV-1289-TIP3-OH2-OT SOLV-1289-TIP3-H2-HT + 3022 72 4299 4300 # SOLV-1290-TIP3-OH2-OT SOLV-1290-TIP3-H1-HT + 3023 72 4299 4301 # SOLV-1290-TIP3-OH2-OT SOLV-1290-TIP3-H2-HT + 3024 72 4302 4303 # SOLV-1291-TIP3-OH2-OT SOLV-1291-TIP3-H1-HT + 3025 72 4302 4304 # SOLV-1291-TIP3-OH2-OT SOLV-1291-TIP3-H2-HT + 3026 72 4305 4306 # SOLV-1292-TIP3-OH2-OT SOLV-1292-TIP3-H1-HT + 3027 72 4305 4307 # SOLV-1292-TIP3-OH2-OT SOLV-1292-TIP3-H2-HT + 3028 72 4308 4309 # SOLV-1293-TIP3-OH2-OT SOLV-1293-TIP3-H1-HT + 3029 72 4308 4310 # SOLV-1293-TIP3-OH2-OT SOLV-1293-TIP3-H2-HT + 3030 72 4311 4312 # SOLV-1294-TIP3-OH2-OT SOLV-1294-TIP3-H1-HT + 3031 72 4311 4313 # SOLV-1294-TIP3-OH2-OT SOLV-1294-TIP3-H2-HT + 3032 72 4314 4315 # SOLV-1295-TIP3-OH2-OT SOLV-1295-TIP3-H1-HT + 3033 72 4314 4316 # SOLV-1295-TIP3-OH2-OT SOLV-1295-TIP3-H2-HT + 3034 72 4317 4318 # SOLV-1296-TIP3-OH2-OT SOLV-1296-TIP3-H1-HT + 3035 72 4317 4319 # SOLV-1296-TIP3-OH2-OT SOLV-1296-TIP3-H2-HT + 3036 72 4320 4321 # SOLV-1297-TIP3-OH2-OT SOLV-1297-TIP3-H1-HT + 3037 72 4320 4322 # SOLV-1297-TIP3-OH2-OT SOLV-1297-TIP3-H2-HT + 3038 72 4323 4324 # SOLV-1298-TIP3-OH2-OT SOLV-1298-TIP3-H1-HT + 3039 72 4323 4325 # SOLV-1298-TIP3-OH2-OT SOLV-1298-TIP3-H2-HT + 3040 72 4326 4327 # SOLV-1299-TIP3-OH2-OT SOLV-1299-TIP3-H1-HT + 3041 72 4326 4328 # SOLV-1299-TIP3-OH2-OT SOLV-1299-TIP3-H2-HT + 3042 72 4329 4330 # SOLV-1300-TIP3-OH2-OT SOLV-1300-TIP3-H1-HT + 3043 72 4329 4331 # SOLV-1300-TIP3-OH2-OT SOLV-1300-TIP3-H2-HT + 3044 72 4332 4333 # SOLV-1301-TIP3-OH2-OT SOLV-1301-TIP3-H1-HT + 3045 72 4332 4334 # SOLV-1301-TIP3-OH2-OT SOLV-1301-TIP3-H2-HT + 3046 72 4335 4336 # SOLV-1302-TIP3-OH2-OT SOLV-1302-TIP3-H1-HT + 3047 72 4335 4337 # SOLV-1302-TIP3-OH2-OT SOLV-1302-TIP3-H2-HT + 3048 72 4338 4339 # SOLV-1303-TIP3-OH2-OT SOLV-1303-TIP3-H1-HT + 3049 72 4338 4340 # SOLV-1303-TIP3-OH2-OT SOLV-1303-TIP3-H2-HT + 3050 72 4341 4342 # SOLV-1304-TIP3-OH2-OT SOLV-1304-TIP3-H1-HT + 3051 72 4341 4343 # SOLV-1304-TIP3-OH2-OT SOLV-1304-TIP3-H2-HT + 3052 72 4344 4345 # SOLV-1305-TIP3-OH2-OT SOLV-1305-TIP3-H1-HT + 3053 72 4344 4346 # SOLV-1305-TIP3-OH2-OT SOLV-1305-TIP3-H2-HT + 3054 72 4347 4348 # SOLV-1306-TIP3-OH2-OT SOLV-1306-TIP3-H1-HT + 3055 72 4347 4349 # SOLV-1306-TIP3-OH2-OT SOLV-1306-TIP3-H2-HT + 3056 72 4350 4351 # SOLV-1307-TIP3-OH2-OT SOLV-1307-TIP3-H1-HT + 3057 72 4350 4352 # SOLV-1307-TIP3-OH2-OT SOLV-1307-TIP3-H2-HT + 3058 72 4353 4354 # SOLV-1308-TIP3-OH2-OT SOLV-1308-TIP3-H1-HT + 3059 72 4353 4355 # SOLV-1308-TIP3-OH2-OT SOLV-1308-TIP3-H2-HT + 3060 72 4356 4357 # SOLV-1309-TIP3-OH2-OT SOLV-1309-TIP3-H1-HT + 3061 72 4356 4358 # SOLV-1309-TIP3-OH2-OT SOLV-1309-TIP3-H2-HT + 3062 72 4359 4360 # SOLV-1310-TIP3-OH2-OT SOLV-1310-TIP3-H1-HT + 3063 72 4359 4361 # SOLV-1310-TIP3-OH2-OT SOLV-1310-TIP3-H2-HT + 3064 72 4362 4363 # SOLV-1311-TIP3-OH2-OT SOLV-1311-TIP3-H1-HT + 3065 72 4362 4364 # SOLV-1311-TIP3-OH2-OT SOLV-1311-TIP3-H2-HT + 3066 72 4365 4366 # SOLV-1312-TIP3-OH2-OT SOLV-1312-TIP3-H1-HT + 3067 72 4365 4367 # SOLV-1312-TIP3-OH2-OT SOLV-1312-TIP3-H2-HT + 3068 72 4368 4369 # SOLV-1313-TIP3-OH2-OT SOLV-1313-TIP3-H1-HT + 3069 72 4368 4370 # SOLV-1313-TIP3-OH2-OT SOLV-1313-TIP3-H2-HT + 3070 72 4371 4372 # SOLV-1314-TIP3-OH2-OT SOLV-1314-TIP3-H1-HT + 3071 72 4371 4373 # SOLV-1314-TIP3-OH2-OT SOLV-1314-TIP3-H2-HT + 3072 72 4374 4375 # SOLV-1315-TIP3-OH2-OT SOLV-1315-TIP3-H1-HT + 3073 72 4374 4376 # SOLV-1315-TIP3-OH2-OT SOLV-1315-TIP3-H2-HT + 3074 72 4377 4378 # SOLV-1316-TIP3-OH2-OT SOLV-1316-TIP3-H1-HT + 3075 72 4377 4379 # SOLV-1316-TIP3-OH2-OT SOLV-1316-TIP3-H2-HT + 3076 72 4380 4381 # SOLV-1317-TIP3-OH2-OT SOLV-1317-TIP3-H1-HT + 3077 72 4380 4382 # SOLV-1317-TIP3-OH2-OT SOLV-1317-TIP3-H2-HT + 3078 72 4383 4384 # SOLV-1318-TIP3-OH2-OT SOLV-1318-TIP3-H1-HT + 3079 72 4383 4385 # SOLV-1318-TIP3-OH2-OT SOLV-1318-TIP3-H2-HT + 3080 72 4386 4387 # SOLV-1319-TIP3-OH2-OT SOLV-1319-TIP3-H1-HT + 3081 72 4386 4388 # SOLV-1319-TIP3-OH2-OT SOLV-1319-TIP3-H2-HT + 3082 72 4389 4390 # SOLV-1320-TIP3-OH2-OT SOLV-1320-TIP3-H1-HT + 3083 72 4389 4391 # SOLV-1320-TIP3-OH2-OT SOLV-1320-TIP3-H2-HT + 3084 72 4392 4393 # SOLV-1321-TIP3-OH2-OT SOLV-1321-TIP3-H1-HT + 3085 72 4392 4394 # SOLV-1321-TIP3-OH2-OT SOLV-1321-TIP3-H2-HT + 3086 72 4395 4396 # SOLV-1322-TIP3-OH2-OT SOLV-1322-TIP3-H1-HT + 3087 72 4395 4397 # SOLV-1322-TIP3-OH2-OT SOLV-1322-TIP3-H2-HT + 3088 72 4398 4399 # SOLV-1323-TIP3-OH2-OT SOLV-1323-TIP3-H1-HT + 3089 72 4398 4400 # SOLV-1323-TIP3-OH2-OT SOLV-1323-TIP3-H2-HT + 3090 72 4401 4402 # SOLV-1324-TIP3-OH2-OT SOLV-1324-TIP3-H1-HT + 3091 72 4401 4403 # SOLV-1324-TIP3-OH2-OT SOLV-1324-TIP3-H2-HT + 3092 72 4404 4405 # SOLV-1325-TIP3-OH2-OT SOLV-1325-TIP3-H1-HT + 3093 72 4404 4406 # SOLV-1325-TIP3-OH2-OT SOLV-1325-TIP3-H2-HT + 3094 72 4407 4408 # SOLV-1326-TIP3-OH2-OT SOLV-1326-TIP3-H1-HT + 3095 72 4407 4409 # SOLV-1326-TIP3-OH2-OT SOLV-1326-TIP3-H2-HT + 3096 72 4410 4411 # SOLV-1327-TIP3-OH2-OT SOLV-1327-TIP3-H1-HT + 3097 72 4410 4412 # SOLV-1327-TIP3-OH2-OT SOLV-1327-TIP3-H2-HT + 3098 72 4413 4414 # SOLV-1328-TIP3-OH2-OT SOLV-1328-TIP3-H1-HT + 3099 72 4413 4415 # SOLV-1328-TIP3-OH2-OT SOLV-1328-TIP3-H2-HT + 3100 72 4416 4417 # SOLV-1329-TIP3-OH2-OT SOLV-1329-TIP3-H1-HT + 3101 72 4416 4418 # SOLV-1329-TIP3-OH2-OT SOLV-1329-TIP3-H2-HT + 3102 72 4419 4420 # SOLV-1330-TIP3-OH2-OT SOLV-1330-TIP3-H1-HT + 3103 72 4419 4421 # SOLV-1330-TIP3-OH2-OT SOLV-1330-TIP3-H2-HT + 3104 72 4422 4423 # SOLV-1331-TIP3-OH2-OT SOLV-1331-TIP3-H1-HT + 3105 72 4422 4424 # SOLV-1331-TIP3-OH2-OT SOLV-1331-TIP3-H2-HT + 3106 72 4425 4426 # SOLV-1332-TIP3-OH2-OT SOLV-1332-TIP3-H1-HT + 3107 72 4425 4427 # SOLV-1332-TIP3-OH2-OT SOLV-1332-TIP3-H2-HT + 3108 72 4428 4429 # SOLV-1333-TIP3-OH2-OT SOLV-1333-TIP3-H1-HT + 3109 72 4428 4430 # SOLV-1333-TIP3-OH2-OT SOLV-1333-TIP3-H2-HT + 3110 72 4431 4432 # SOLV-1334-TIP3-OH2-OT SOLV-1334-TIP3-H1-HT + 3111 72 4431 4433 # SOLV-1334-TIP3-OH2-OT SOLV-1334-TIP3-H2-HT + 3112 72 4434 4435 # SOLV-1335-TIP3-OH2-OT SOLV-1335-TIP3-H1-HT + 3113 72 4434 4436 # SOLV-1335-TIP3-OH2-OT SOLV-1335-TIP3-H2-HT + 3114 72 4437 4438 # SOLV-1336-TIP3-OH2-OT SOLV-1336-TIP3-H1-HT + 3115 72 4437 4439 # SOLV-1336-TIP3-OH2-OT SOLV-1336-TIP3-H2-HT + 3116 72 4440 4441 # SOLV-1337-TIP3-OH2-OT SOLV-1337-TIP3-H1-HT + 3117 72 4440 4442 # SOLV-1337-TIP3-OH2-OT SOLV-1337-TIP3-H2-HT + 3118 72 4443 4444 # SOLV-1338-TIP3-OH2-OT SOLV-1338-TIP3-H1-HT + 3119 72 4443 4445 # SOLV-1338-TIP3-OH2-OT SOLV-1338-TIP3-H2-HT + 3120 72 4446 4447 # SOLV-1339-TIP3-OH2-OT SOLV-1339-TIP3-H1-HT + 3121 72 4446 4448 # SOLV-1339-TIP3-OH2-OT SOLV-1339-TIP3-H2-HT + 3122 72 4449 4450 # SOLV-1340-TIP3-OH2-OT SOLV-1340-TIP3-H1-HT + 3123 72 4449 4451 # SOLV-1340-TIP3-OH2-OT SOLV-1340-TIP3-H2-HT + 3124 72 4452 4453 # SOLV-1341-TIP3-OH2-OT SOLV-1341-TIP3-H1-HT + 3125 72 4452 4454 # SOLV-1341-TIP3-OH2-OT SOLV-1341-TIP3-H2-HT + 3126 72 4455 4456 # SOLV-1342-TIP3-OH2-OT SOLV-1342-TIP3-H1-HT + 3127 72 4455 4457 # SOLV-1342-TIP3-OH2-OT SOLV-1342-TIP3-H2-HT + 3128 72 4458 4459 # SOLV-1343-TIP3-OH2-OT SOLV-1343-TIP3-H1-HT + 3129 72 4458 4460 # SOLV-1343-TIP3-OH2-OT SOLV-1343-TIP3-H2-HT + 3130 72 4461 4462 # SOLV-1344-TIP3-OH2-OT SOLV-1344-TIP3-H1-HT + 3131 72 4461 4463 # SOLV-1344-TIP3-OH2-OT SOLV-1344-TIP3-H2-HT + 3132 72 4464 4465 # SOLV-1345-TIP3-OH2-OT SOLV-1345-TIP3-H1-HT + 3133 72 4464 4466 # SOLV-1345-TIP3-OH2-OT SOLV-1345-TIP3-H2-HT + 3134 72 4467 4468 # SOLV-1346-TIP3-OH2-OT SOLV-1346-TIP3-H1-HT + 3135 72 4467 4469 # SOLV-1346-TIP3-OH2-OT SOLV-1346-TIP3-H2-HT + 3136 72 4470 4471 # SOLV-1347-TIP3-OH2-OT SOLV-1347-TIP3-H1-HT + 3137 72 4470 4472 # SOLV-1347-TIP3-OH2-OT SOLV-1347-TIP3-H2-HT + 3138 72 4473 4474 # SOLV-1348-TIP3-OH2-OT SOLV-1348-TIP3-H1-HT + 3139 72 4473 4475 # SOLV-1348-TIP3-OH2-OT SOLV-1348-TIP3-H2-HT + 3140 72 4476 4477 # SOLV-1349-TIP3-OH2-OT SOLV-1349-TIP3-H1-HT + 3141 72 4476 4478 # SOLV-1349-TIP3-OH2-OT SOLV-1349-TIP3-H2-HT + 3142 72 4479 4480 # SOLV-1350-TIP3-OH2-OT SOLV-1350-TIP3-H1-HT + 3143 72 4479 4481 # SOLV-1350-TIP3-OH2-OT SOLV-1350-TIP3-H2-HT + 3144 72 4482 4483 # SOLV-1351-TIP3-OH2-OT SOLV-1351-TIP3-H1-HT + 3145 72 4482 4484 # SOLV-1351-TIP3-OH2-OT SOLV-1351-TIP3-H2-HT + 3146 72 4485 4486 # SOLV-1352-TIP3-OH2-OT SOLV-1352-TIP3-H1-HT + 3147 72 4485 4487 # SOLV-1352-TIP3-OH2-OT SOLV-1352-TIP3-H2-HT + 3148 72 4488 4489 # SOLV-1353-TIP3-OH2-OT SOLV-1353-TIP3-H1-HT + 3149 72 4488 4490 # SOLV-1353-TIP3-OH2-OT SOLV-1353-TIP3-H2-HT + 3150 72 4491 4492 # SOLV-1354-TIP3-OH2-OT SOLV-1354-TIP3-H1-HT + 3151 72 4491 4493 # SOLV-1354-TIP3-OH2-OT SOLV-1354-TIP3-H2-HT + 3152 72 4494 4495 # SOLV-1355-TIP3-OH2-OT SOLV-1355-TIP3-H1-HT + 3153 72 4494 4496 # SOLV-1355-TIP3-OH2-OT SOLV-1355-TIP3-H2-HT + 3154 72 4497 4498 # SOLV-1356-TIP3-OH2-OT SOLV-1356-TIP3-H1-HT + 3155 72 4497 4499 # SOLV-1356-TIP3-OH2-OT SOLV-1356-TIP3-H2-HT + 3156 72 4500 4501 # SOLV-1357-TIP3-OH2-OT SOLV-1357-TIP3-H1-HT + 3157 72 4500 4502 # SOLV-1357-TIP3-OH2-OT SOLV-1357-TIP3-H2-HT + 3158 72 4503 4504 # SOLV-1358-TIP3-OH2-OT SOLV-1358-TIP3-H1-HT + 3159 72 4503 4505 # SOLV-1358-TIP3-OH2-OT SOLV-1358-TIP3-H2-HT + 3160 72 4506 4507 # SOLV-1359-TIP3-OH2-OT SOLV-1359-TIP3-H1-HT + 3161 72 4506 4508 # SOLV-1359-TIP3-OH2-OT SOLV-1359-TIP3-H2-HT + 3162 72 4509 4510 # SOLV-1360-TIP3-OH2-OT SOLV-1360-TIP3-H1-HT + 3163 72 4509 4511 # SOLV-1360-TIP3-OH2-OT SOLV-1360-TIP3-H2-HT + 3164 72 4512 4513 # SOLV-1361-TIP3-OH2-OT SOLV-1361-TIP3-H1-HT + 3165 72 4512 4514 # SOLV-1361-TIP3-OH2-OT SOLV-1361-TIP3-H2-HT + 3166 72 4515 4516 # SOLV-1362-TIP3-OH2-OT SOLV-1362-TIP3-H1-HT + 3167 72 4515 4517 # SOLV-1362-TIP3-OH2-OT SOLV-1362-TIP3-H2-HT + 3168 72 4518 4519 # SOLV-1363-TIP3-OH2-OT SOLV-1363-TIP3-H1-HT + 3169 72 4518 4520 # SOLV-1363-TIP3-OH2-OT SOLV-1363-TIP3-H2-HT + 3170 72 4521 4522 # SOLV-1364-TIP3-OH2-OT SOLV-1364-TIP3-H1-HT + 3171 72 4521 4523 # SOLV-1364-TIP3-OH2-OT SOLV-1364-TIP3-H2-HT + 3172 72 4524 4525 # SOLV-1365-TIP3-OH2-OT SOLV-1365-TIP3-H1-HT + 3173 72 4524 4526 # SOLV-1365-TIP3-OH2-OT SOLV-1365-TIP3-H2-HT + 3174 72 4527 4528 # SOLV-1366-TIP3-OH2-OT SOLV-1366-TIP3-H1-HT + 3175 72 4527 4529 # SOLV-1366-TIP3-OH2-OT SOLV-1366-TIP3-H2-HT + 3176 72 4530 4531 # SOLV-1367-TIP3-OH2-OT SOLV-1367-TIP3-H1-HT + 3177 72 4530 4532 # SOLV-1367-TIP3-OH2-OT SOLV-1367-TIP3-H2-HT + 3178 72 4533 4534 # SOLV-1368-TIP3-OH2-OT SOLV-1368-TIP3-H1-HT + 3179 72 4533 4535 # SOLV-1368-TIP3-OH2-OT SOLV-1368-TIP3-H2-HT + 3180 72 4536 4537 # SOLV-1369-TIP3-OH2-OT SOLV-1369-TIP3-H1-HT + 3181 72 4536 4538 # SOLV-1369-TIP3-OH2-OT SOLV-1369-TIP3-H2-HT + 3182 72 4539 4540 # SOLV-1370-TIP3-OH2-OT SOLV-1370-TIP3-H1-HT + 3183 72 4539 4541 # SOLV-1370-TIP3-OH2-OT SOLV-1370-TIP3-H2-HT + 3184 72 4542 4543 # SOLV-1371-TIP3-OH2-OT SOLV-1371-TIP3-H1-HT + 3185 72 4542 4544 # SOLV-1371-TIP3-OH2-OT SOLV-1371-TIP3-H2-HT + 3186 72 4545 4546 # SOLV-1372-TIP3-OH2-OT SOLV-1372-TIP3-H1-HT + 3187 72 4545 4547 # SOLV-1372-TIP3-OH2-OT SOLV-1372-TIP3-H2-HT + 3188 72 4548 4549 # SOLV-1373-TIP3-OH2-OT SOLV-1373-TIP3-H1-HT + 3189 72 4548 4550 # SOLV-1373-TIP3-OH2-OT SOLV-1373-TIP3-H2-HT + 3190 72 4551 4552 # SOLV-1374-TIP3-OH2-OT SOLV-1374-TIP3-H1-HT + 3191 72 4551 4553 # SOLV-1374-TIP3-OH2-OT SOLV-1374-TIP3-H2-HT + 3192 72 4554 4555 # SOLV-1375-TIP3-OH2-OT SOLV-1375-TIP3-H1-HT + 3193 72 4554 4556 # SOLV-1375-TIP3-OH2-OT SOLV-1375-TIP3-H2-HT + 3194 72 4557 4558 # SOLV-1376-TIP3-OH2-OT SOLV-1376-TIP3-H1-HT + 3195 72 4557 4559 # SOLV-1376-TIP3-OH2-OT SOLV-1376-TIP3-H2-HT + 3196 72 4560 4561 # SOLV-1377-TIP3-OH2-OT SOLV-1377-TIP3-H1-HT + 3197 72 4560 4562 # SOLV-1377-TIP3-OH2-OT SOLV-1377-TIP3-H2-HT + 3198 72 4563 4564 # SOLV-1378-TIP3-OH2-OT SOLV-1378-TIP3-H1-HT + 3199 72 4563 4565 # SOLV-1378-TIP3-OH2-OT SOLV-1378-TIP3-H2-HT + 3200 72 4566 4567 # SOLV-1379-TIP3-OH2-OT SOLV-1379-TIP3-H1-HT + 3201 72 4566 4568 # SOLV-1379-TIP3-OH2-OT SOLV-1379-TIP3-H2-HT + 3202 72 4569 4570 # SOLV-1380-TIP3-OH2-OT SOLV-1380-TIP3-H1-HT + 3203 72 4569 4571 # SOLV-1380-TIP3-OH2-OT SOLV-1380-TIP3-H2-HT + 3204 72 4572 4573 # SOLV-1381-TIP3-OH2-OT SOLV-1381-TIP3-H1-HT + 3205 72 4572 4574 # SOLV-1381-TIP3-OH2-OT SOLV-1381-TIP3-H2-HT + 3206 72 4575 4576 # SOLV-1382-TIP3-OH2-OT SOLV-1382-TIP3-H1-HT + 3207 72 4575 4577 # SOLV-1382-TIP3-OH2-OT SOLV-1382-TIP3-H2-HT + 3208 72 4578 4579 # SOLV-1383-TIP3-OH2-OT SOLV-1383-TIP3-H1-HT + 3209 72 4578 4580 # SOLV-1383-TIP3-OH2-OT SOLV-1383-TIP3-H2-HT + 3210 72 4581 4582 # SOLV-1384-TIP3-OH2-OT SOLV-1384-TIP3-H1-HT + 3211 72 4581 4583 # SOLV-1384-TIP3-OH2-OT SOLV-1384-TIP3-H2-HT + 3212 72 4584 4585 # SOLV-1385-TIP3-OH2-OT SOLV-1385-TIP3-H1-HT + 3213 72 4584 4586 # SOLV-1385-TIP3-OH2-OT SOLV-1385-TIP3-H2-HT + 3214 72 4587 4588 # SOLV-1386-TIP3-OH2-OT SOLV-1386-TIP3-H1-HT + 3215 72 4587 4589 # SOLV-1386-TIP3-OH2-OT SOLV-1386-TIP3-H2-HT + 3216 72 4590 4591 # SOLV-1387-TIP3-OH2-OT SOLV-1387-TIP3-H1-HT + 3217 72 4590 4592 # SOLV-1387-TIP3-OH2-OT SOLV-1387-TIP3-H2-HT + 3218 72 4593 4594 # SOLV-1388-TIP3-OH2-OT SOLV-1388-TIP3-H1-HT + 3219 72 4593 4595 # SOLV-1388-TIP3-OH2-OT SOLV-1388-TIP3-H2-HT + 3220 72 4596 4597 # SOLV-1389-TIP3-OH2-OT SOLV-1389-TIP3-H1-HT + 3221 72 4596 4598 # SOLV-1389-TIP3-OH2-OT SOLV-1389-TIP3-H2-HT + 3222 72 4599 4600 # SOLV-1390-TIP3-OH2-OT SOLV-1390-TIP3-H1-HT + 3223 72 4599 4601 # SOLV-1390-TIP3-OH2-OT SOLV-1390-TIP3-H2-HT + 3224 72 4602 4603 # SOLV-1391-TIP3-OH2-OT SOLV-1391-TIP3-H1-HT + 3225 72 4602 4604 # SOLV-1391-TIP3-OH2-OT SOLV-1391-TIP3-H2-HT + 3226 72 4605 4606 # SOLV-1392-TIP3-OH2-OT SOLV-1392-TIP3-H1-HT + 3227 72 4605 4607 # SOLV-1392-TIP3-OH2-OT SOLV-1392-TIP3-H2-HT + 3228 72 4608 4609 # SOLV-1393-TIP3-OH2-OT SOLV-1393-TIP3-H1-HT + 3229 72 4608 4610 # SOLV-1393-TIP3-OH2-OT SOLV-1393-TIP3-H2-HT + 3230 72 4611 4612 # SOLV-1394-TIP3-OH2-OT SOLV-1394-TIP3-H1-HT + 3231 72 4611 4613 # SOLV-1394-TIP3-OH2-OT SOLV-1394-TIP3-H2-HT + 3232 72 4614 4615 # SOLV-1395-TIP3-OH2-OT SOLV-1395-TIP3-H1-HT + 3233 72 4614 4616 # SOLV-1395-TIP3-OH2-OT SOLV-1395-TIP3-H2-HT + 3234 72 4617 4618 # SOLV-1396-TIP3-OH2-OT SOLV-1396-TIP3-H1-HT + 3235 72 4617 4619 # SOLV-1396-TIP3-OH2-OT SOLV-1396-TIP3-H2-HT + 3236 72 4620 4621 # SOLV-1397-TIP3-OH2-OT SOLV-1397-TIP3-H1-HT + 3237 72 4620 4622 # SOLV-1397-TIP3-OH2-OT SOLV-1397-TIP3-H2-HT + 3238 72 4623 4624 # SOLV-1398-TIP3-OH2-OT SOLV-1398-TIP3-H1-HT + 3239 72 4623 4625 # SOLV-1398-TIP3-OH2-OT SOLV-1398-TIP3-H2-HT + 3240 72 4626 4627 # SOLV-1399-TIP3-OH2-OT SOLV-1399-TIP3-H1-HT + 3241 72 4626 4628 # SOLV-1399-TIP3-OH2-OT SOLV-1399-TIP3-H2-HT + 3242 72 4629 4630 # SOLV-1400-TIP3-OH2-OT SOLV-1400-TIP3-H1-HT + 3243 72 4629 4631 # SOLV-1400-TIP3-OH2-OT SOLV-1400-TIP3-H2-HT + 3244 72 4632 4633 # SOLV-1401-TIP3-OH2-OT SOLV-1401-TIP3-H1-HT + 3245 72 4632 4634 # SOLV-1401-TIP3-OH2-OT SOLV-1401-TIP3-H2-HT + 3246 72 4635 4636 # SOLV-1402-TIP3-OH2-OT SOLV-1402-TIP3-H1-HT + 3247 72 4635 4637 # SOLV-1402-TIP3-OH2-OT SOLV-1402-TIP3-H2-HT + 3248 72 4638 4639 # SOLV-1403-TIP3-OH2-OT SOLV-1403-TIP3-H1-HT + 3249 72 4638 4640 # SOLV-1403-TIP3-OH2-OT SOLV-1403-TIP3-H2-HT + 3250 72 4641 4642 # SOLV-1404-TIP3-OH2-OT SOLV-1404-TIP3-H1-HT + 3251 72 4641 4643 # SOLV-1404-TIP3-OH2-OT SOLV-1404-TIP3-H2-HT + 3252 72 4644 4645 # SOLV-1405-TIP3-OH2-OT SOLV-1405-TIP3-H1-HT + 3253 72 4644 4646 # SOLV-1405-TIP3-OH2-OT SOLV-1405-TIP3-H2-HT + 3254 72 4647 4648 # SOLV-1406-TIP3-OH2-OT SOLV-1406-TIP3-H1-HT + 3255 72 4647 4649 # SOLV-1406-TIP3-OH2-OT SOLV-1406-TIP3-H2-HT + 3256 72 4650 4651 # SOLV-1407-TIP3-OH2-OT SOLV-1407-TIP3-H1-HT + 3257 72 4650 4652 # SOLV-1407-TIP3-OH2-OT SOLV-1407-TIP3-H2-HT + 3258 72 4653 4654 # SOLV-1408-TIP3-OH2-OT SOLV-1408-TIP3-H1-HT + 3259 72 4653 4655 # SOLV-1408-TIP3-OH2-OT SOLV-1408-TIP3-H2-HT + 3260 72 4656 4657 # SOLV-1409-TIP3-OH2-OT SOLV-1409-TIP3-H1-HT + 3261 72 4656 4658 # SOLV-1409-TIP3-OH2-OT SOLV-1409-TIP3-H2-HT + 3262 72 4659 4660 # SOLV-1410-TIP3-OH2-OT SOLV-1410-TIP3-H1-HT + 3263 72 4659 4661 # SOLV-1410-TIP3-OH2-OT SOLV-1410-TIP3-H2-HT + 3264 72 4662 4663 # SOLV-1411-TIP3-OH2-OT SOLV-1411-TIP3-H1-HT + 3265 72 4662 4664 # SOLV-1411-TIP3-OH2-OT SOLV-1411-TIP3-H2-HT + 3266 72 4665 4666 # SOLV-1412-TIP3-OH2-OT SOLV-1412-TIP3-H1-HT + 3267 72 4665 4667 # SOLV-1412-TIP3-OH2-OT SOLV-1412-TIP3-H2-HT + 3268 72 4668 4669 # SOLV-1413-TIP3-OH2-OT SOLV-1413-TIP3-H1-HT + 3269 72 4668 4670 # SOLV-1413-TIP3-OH2-OT SOLV-1413-TIP3-H2-HT + 3270 72 4671 4672 # SOLV-1414-TIP3-OH2-OT SOLV-1414-TIP3-H1-HT + 3271 72 4671 4673 # SOLV-1414-TIP3-OH2-OT SOLV-1414-TIP3-H2-HT + 3272 72 4674 4675 # SOLV-1415-TIP3-OH2-OT SOLV-1415-TIP3-H1-HT + 3273 72 4674 4676 # SOLV-1415-TIP3-OH2-OT SOLV-1415-TIP3-H2-HT + 3274 72 4677 4678 # SOLV-1416-TIP3-OH2-OT SOLV-1416-TIP3-H1-HT + 3275 72 4677 4679 # SOLV-1416-TIP3-OH2-OT SOLV-1416-TIP3-H2-HT + 3276 72 4680 4681 # SOLV-1417-TIP3-OH2-OT SOLV-1417-TIP3-H1-HT + 3277 72 4680 4682 # SOLV-1417-TIP3-OH2-OT SOLV-1417-TIP3-H2-HT + 3278 72 4683 4684 # SOLV-1418-TIP3-OH2-OT SOLV-1418-TIP3-H1-HT + 3279 72 4683 4685 # SOLV-1418-TIP3-OH2-OT SOLV-1418-TIP3-H2-HT + 3280 72 4686 4687 # SOLV-1419-TIP3-OH2-OT SOLV-1419-TIP3-H1-HT + 3281 72 4686 4688 # SOLV-1419-TIP3-OH2-OT SOLV-1419-TIP3-H2-HT + 3282 72 4689 4690 # SOLV-1420-TIP3-OH2-OT SOLV-1420-TIP3-H1-HT + 3283 72 4689 4691 # SOLV-1420-TIP3-OH2-OT SOLV-1420-TIP3-H2-HT + 3284 72 4692 4693 # SOLV-1421-TIP3-OH2-OT SOLV-1421-TIP3-H1-HT + 3285 72 4692 4694 # SOLV-1421-TIP3-OH2-OT SOLV-1421-TIP3-H2-HT + 3286 72 4695 4696 # SOLV-1422-TIP3-OH2-OT SOLV-1422-TIP3-H1-HT + 3287 72 4695 4697 # SOLV-1422-TIP3-OH2-OT SOLV-1422-TIP3-H2-HT + 3288 72 4698 4699 # SOLV-1423-TIP3-OH2-OT SOLV-1423-TIP3-H1-HT + 3289 72 4698 4700 # SOLV-1423-TIP3-OH2-OT SOLV-1423-TIP3-H2-HT + 3290 72 4701 4702 # SOLV-1424-TIP3-OH2-OT SOLV-1424-TIP3-H1-HT + 3291 72 4701 4703 # SOLV-1424-TIP3-OH2-OT SOLV-1424-TIP3-H2-HT + 3292 72 4704 4705 # SOLV-1425-TIP3-OH2-OT SOLV-1425-TIP3-H1-HT + 3293 72 4704 4706 # SOLV-1425-TIP3-OH2-OT SOLV-1425-TIP3-H2-HT + 3294 72 4707 4708 # SOLV-1426-TIP3-OH2-OT SOLV-1426-TIP3-H1-HT + 3295 72 4707 4709 # SOLV-1426-TIP3-OH2-OT SOLV-1426-TIP3-H2-HT + 3296 72 4710 4711 # SOLV-1427-TIP3-OH2-OT SOLV-1427-TIP3-H1-HT + 3297 72 4710 4712 # SOLV-1427-TIP3-OH2-OT SOLV-1427-TIP3-H2-HT + 3298 72 4713 4714 # SOLV-1428-TIP3-OH2-OT SOLV-1428-TIP3-H1-HT + 3299 72 4713 4715 # SOLV-1428-TIP3-OH2-OT SOLV-1428-TIP3-H2-HT + 3300 72 4716 4717 # SOLV-1429-TIP3-OH2-OT SOLV-1429-TIP3-H1-HT + 3301 72 4716 4718 # SOLV-1429-TIP3-OH2-OT SOLV-1429-TIP3-H2-HT + 3302 72 4719 4720 # SOLV-1430-TIP3-OH2-OT SOLV-1430-TIP3-H1-HT + 3303 72 4719 4721 # SOLV-1430-TIP3-OH2-OT SOLV-1430-TIP3-H2-HT + 3304 72 4722 4723 # SOLV-1431-TIP3-OH2-OT SOLV-1431-TIP3-H1-HT + 3305 72 4722 4724 # SOLV-1431-TIP3-OH2-OT SOLV-1431-TIP3-H2-HT + 3306 72 4725 4726 # SOLV-1432-TIP3-OH2-OT SOLV-1432-TIP3-H1-HT + 3307 72 4725 4727 # SOLV-1432-TIP3-OH2-OT SOLV-1432-TIP3-H2-HT + 3308 72 4728 4729 # SOLV-1433-TIP3-OH2-OT SOLV-1433-TIP3-H1-HT + 3309 72 4728 4730 # SOLV-1433-TIP3-OH2-OT SOLV-1433-TIP3-H2-HT + 3310 72 4731 4732 # SOLV-1434-TIP3-OH2-OT SOLV-1434-TIP3-H1-HT + 3311 72 4731 4733 # SOLV-1434-TIP3-OH2-OT SOLV-1434-TIP3-H2-HT + 3312 72 4734 4735 # SOLV-1435-TIP3-OH2-OT SOLV-1435-TIP3-H1-HT + 3313 72 4734 4736 # SOLV-1435-TIP3-OH2-OT SOLV-1435-TIP3-H2-HT + 3314 72 4737 4738 # SOLV-1436-TIP3-OH2-OT SOLV-1436-TIP3-H1-HT + 3315 72 4737 4739 # SOLV-1436-TIP3-OH2-OT SOLV-1436-TIP3-H2-HT + 3316 72 4740 4741 # SOLV-1437-TIP3-OH2-OT SOLV-1437-TIP3-H1-HT + 3317 72 4740 4742 # SOLV-1437-TIP3-OH2-OT SOLV-1437-TIP3-H2-HT + 3318 72 4743 4744 # SOLV-1438-TIP3-OH2-OT SOLV-1438-TIP3-H1-HT + 3319 72 4743 4745 # SOLV-1438-TIP3-OH2-OT SOLV-1438-TIP3-H2-HT + 3320 72 4746 4747 # SOLV-1439-TIP3-OH2-OT SOLV-1439-TIP3-H1-HT + 3321 72 4746 4748 # SOLV-1439-TIP3-OH2-OT SOLV-1439-TIP3-H2-HT + 3322 72 4749 4750 # SOLV-1440-TIP3-OH2-OT SOLV-1440-TIP3-H1-HT + 3323 72 4749 4751 # SOLV-1440-TIP3-OH2-OT SOLV-1440-TIP3-H2-HT + 3324 72 4752 4753 # SOLV-1441-TIP3-OH2-OT SOLV-1441-TIP3-H1-HT + 3325 72 4752 4754 # SOLV-1441-TIP3-OH2-OT SOLV-1441-TIP3-H2-HT + 3326 72 4755 4756 # SOLV-1442-TIP3-OH2-OT SOLV-1442-TIP3-H1-HT + 3327 72 4755 4757 # SOLV-1442-TIP3-OH2-OT SOLV-1442-TIP3-H2-HT + 3328 72 4758 4759 # SOLV-1443-TIP3-OH2-OT SOLV-1443-TIP3-H1-HT + 3329 72 4758 4760 # SOLV-1443-TIP3-OH2-OT SOLV-1443-TIP3-H2-HT + 3330 72 4761 4762 # SOLV-1444-TIP3-OH2-OT SOLV-1444-TIP3-H1-HT + 3331 72 4761 4763 # SOLV-1444-TIP3-OH2-OT SOLV-1444-TIP3-H2-HT + 3332 72 4764 4765 # SOLV-1445-TIP3-OH2-OT SOLV-1445-TIP3-H1-HT + 3333 72 4764 4766 # SOLV-1445-TIP3-OH2-OT SOLV-1445-TIP3-H2-HT + 3334 72 4767 4768 # SOLV-1446-TIP3-OH2-OT SOLV-1446-TIP3-H1-HT + 3335 72 4767 4769 # SOLV-1446-TIP3-OH2-OT SOLV-1446-TIP3-H2-HT + 3336 72 4770 4771 # SOLV-1447-TIP3-OH2-OT SOLV-1447-TIP3-H1-HT + 3337 72 4770 4772 # SOLV-1447-TIP3-OH2-OT SOLV-1447-TIP3-H2-HT + 3338 72 4773 4774 # SOLV-1448-TIP3-OH2-OT SOLV-1448-TIP3-H1-HT + 3339 72 4773 4775 # SOLV-1448-TIP3-OH2-OT SOLV-1448-TIP3-H2-HT + 3340 72 4776 4777 # SOLV-1449-TIP3-OH2-OT SOLV-1449-TIP3-H1-HT + 3341 72 4776 4778 # SOLV-1449-TIP3-OH2-OT SOLV-1449-TIP3-H2-HT + 3342 72 4779 4780 # SOLV-1450-TIP3-OH2-OT SOLV-1450-TIP3-H1-HT + 3343 72 4779 4781 # SOLV-1450-TIP3-OH2-OT SOLV-1450-TIP3-H2-HT + 3344 72 4782 4783 # SOLV-1451-TIP3-OH2-OT SOLV-1451-TIP3-H1-HT + 3345 72 4782 4784 # SOLV-1451-TIP3-OH2-OT SOLV-1451-TIP3-H2-HT + 3346 72 4785 4786 # SOLV-1452-TIP3-OH2-OT SOLV-1452-TIP3-H1-HT + 3347 72 4785 4787 # SOLV-1452-TIP3-OH2-OT SOLV-1452-TIP3-H2-HT + 3348 72 4788 4789 # SOLV-1453-TIP3-OH2-OT SOLV-1453-TIP3-H1-HT + 3349 72 4788 4790 # SOLV-1453-TIP3-OH2-OT SOLV-1453-TIP3-H2-HT + 3350 72 4791 4792 # SOLV-1454-TIP3-OH2-OT SOLV-1454-TIP3-H1-HT + 3351 72 4791 4793 # SOLV-1454-TIP3-OH2-OT SOLV-1454-TIP3-H2-HT + 3352 72 4794 4795 # SOLV-1455-TIP3-OH2-OT SOLV-1455-TIP3-H1-HT + 3353 72 4794 4796 # SOLV-1455-TIP3-OH2-OT SOLV-1455-TIP3-H2-HT + 3354 72 4797 4798 # SOLV-1456-TIP3-OH2-OT SOLV-1456-TIP3-H1-HT + 3355 72 4797 4799 # SOLV-1456-TIP3-OH2-OT SOLV-1456-TIP3-H2-HT + 3356 72 4800 4801 # SOLV-1457-TIP3-OH2-OT SOLV-1457-TIP3-H1-HT + 3357 72 4800 4802 # SOLV-1457-TIP3-OH2-OT SOLV-1457-TIP3-H2-HT + 3358 72 4803 4804 # SOLV-1458-TIP3-OH2-OT SOLV-1458-TIP3-H1-HT + 3359 72 4803 4805 # SOLV-1458-TIP3-OH2-OT SOLV-1458-TIP3-H2-HT + 3360 72 4806 4807 # SOLV-1459-TIP3-OH2-OT SOLV-1459-TIP3-H1-HT + 3361 72 4806 4808 # SOLV-1459-TIP3-OH2-OT SOLV-1459-TIP3-H2-HT + 3362 72 4809 4810 # SOLV-1460-TIP3-OH2-OT SOLV-1460-TIP3-H1-HT + 3363 72 4809 4811 # SOLV-1460-TIP3-OH2-OT SOLV-1460-TIP3-H2-HT + 3364 72 4812 4813 # SOLV-1461-TIP3-OH2-OT SOLV-1461-TIP3-H1-HT + 3365 72 4812 4814 # SOLV-1461-TIP3-OH2-OT SOLV-1461-TIP3-H2-HT + 3366 72 4815 4816 # SOLV-1462-TIP3-OH2-OT SOLV-1462-TIP3-H1-HT + 3367 72 4815 4817 # SOLV-1462-TIP3-OH2-OT SOLV-1462-TIP3-H2-HT + 3368 72 4818 4819 # SOLV-1463-TIP3-OH2-OT SOLV-1463-TIP3-H1-HT + 3369 72 4818 4820 # SOLV-1463-TIP3-OH2-OT SOLV-1463-TIP3-H2-HT + 3370 72 4821 4822 # SOLV-1464-TIP3-OH2-OT SOLV-1464-TIP3-H1-HT + 3371 72 4821 4823 # SOLV-1464-TIP3-OH2-OT SOLV-1464-TIP3-H2-HT + 3372 72 4824 4825 # SOLV-1465-TIP3-OH2-OT SOLV-1465-TIP3-H1-HT + 3373 72 4824 4826 # SOLV-1465-TIP3-OH2-OT SOLV-1465-TIP3-H2-HT + 3374 72 4827 4828 # SOLV-1466-TIP3-OH2-OT SOLV-1466-TIP3-H1-HT + 3375 72 4827 4829 # SOLV-1466-TIP3-OH2-OT SOLV-1466-TIP3-H2-HT + 3376 72 4830 4831 # SOLV-1467-TIP3-OH2-OT SOLV-1467-TIP3-H1-HT + 3377 72 4830 4832 # SOLV-1467-TIP3-OH2-OT SOLV-1467-TIP3-H2-HT + 3378 72 4833 4834 # SOLV-1468-TIP3-OH2-OT SOLV-1468-TIP3-H1-HT + 3379 72 4833 4835 # SOLV-1468-TIP3-OH2-OT SOLV-1468-TIP3-H2-HT + 3380 72 4836 4837 # SOLV-1469-TIP3-OH2-OT SOLV-1469-TIP3-H1-HT + 3381 72 4836 4838 # SOLV-1469-TIP3-OH2-OT SOLV-1469-TIP3-H2-HT + 3382 72 4839 4840 # SOLV-1470-TIP3-OH2-OT SOLV-1470-TIP3-H1-HT + 3383 72 4839 4841 # SOLV-1470-TIP3-OH2-OT SOLV-1470-TIP3-H2-HT + 3384 72 4842 4843 # SOLV-1471-TIP3-OH2-OT SOLV-1471-TIP3-H1-HT + 3385 72 4842 4844 # SOLV-1471-TIP3-OH2-OT SOLV-1471-TIP3-H2-HT + 3386 72 4845 4846 # SOLV-1472-TIP3-OH2-OT SOLV-1472-TIP3-H1-HT + 3387 72 4845 4847 # SOLV-1472-TIP3-OH2-OT SOLV-1472-TIP3-H2-HT + 3388 72 4848 4849 # SOLV-1473-TIP3-OH2-OT SOLV-1473-TIP3-H1-HT + 3389 72 4848 4850 # SOLV-1473-TIP3-OH2-OT SOLV-1473-TIP3-H2-HT + 3390 72 4851 4852 # SOLV-1474-TIP3-OH2-OT SOLV-1474-TIP3-H1-HT + 3391 72 4851 4853 # SOLV-1474-TIP3-OH2-OT SOLV-1474-TIP3-H2-HT + 3392 72 4854 4855 # SOLV-1475-TIP3-OH2-OT SOLV-1475-TIP3-H1-HT + 3393 72 4854 4856 # SOLV-1475-TIP3-OH2-OT SOLV-1475-TIP3-H2-HT + 3394 72 4857 4858 # SOLV-1476-TIP3-OH2-OT SOLV-1476-TIP3-H1-HT + 3395 72 4857 4859 # SOLV-1476-TIP3-OH2-OT SOLV-1476-TIP3-H2-HT + 3396 72 4860 4861 # SOLV-1477-TIP3-OH2-OT SOLV-1477-TIP3-H1-HT + 3397 72 4860 4862 # SOLV-1477-TIP3-OH2-OT SOLV-1477-TIP3-H2-HT + 3398 72 4863 4864 # SOLV-1478-TIP3-OH2-OT SOLV-1478-TIP3-H1-HT + 3399 72 4863 4865 # SOLV-1478-TIP3-OH2-OT SOLV-1478-TIP3-H2-HT + 3400 72 4866 4867 # SOLV-1479-TIP3-OH2-OT SOLV-1479-TIP3-H1-HT + 3401 72 4866 4868 # SOLV-1479-TIP3-OH2-OT SOLV-1479-TIP3-H2-HT + 3402 72 4869 4870 # SOLV-1480-TIP3-OH2-OT SOLV-1480-TIP3-H1-HT + 3403 72 4869 4871 # SOLV-1480-TIP3-OH2-OT SOLV-1480-TIP3-H2-HT + 3404 72 4872 4873 # SOLV-1481-TIP3-OH2-OT SOLV-1481-TIP3-H1-HT + 3405 72 4872 4874 # SOLV-1481-TIP3-OH2-OT SOLV-1481-TIP3-H2-HT + 3406 72 4875 4876 # SOLV-1482-TIP3-OH2-OT SOLV-1482-TIP3-H1-HT + 3407 72 4875 4877 # SOLV-1482-TIP3-OH2-OT SOLV-1482-TIP3-H2-HT + 3408 72 4878 4879 # SOLV-1483-TIP3-OH2-OT SOLV-1483-TIP3-H1-HT + 3409 72 4878 4880 # SOLV-1483-TIP3-OH2-OT SOLV-1483-TIP3-H2-HT + 3410 72 4881 4882 # SOLV-1484-TIP3-OH2-OT SOLV-1484-TIP3-H1-HT + 3411 72 4881 4883 # SOLV-1484-TIP3-OH2-OT SOLV-1484-TIP3-H2-HT + 3412 72 4884 4885 # SOLV-1485-TIP3-OH2-OT SOLV-1485-TIP3-H1-HT + 3413 72 4884 4886 # SOLV-1485-TIP3-OH2-OT SOLV-1485-TIP3-H2-HT + 3414 72 4887 4888 # SOLV-1486-TIP3-OH2-OT SOLV-1486-TIP3-H1-HT + 3415 72 4887 4889 # SOLV-1486-TIP3-OH2-OT SOLV-1486-TIP3-H2-HT + 3416 72 4890 4891 # SOLV-1487-TIP3-OH2-OT SOLV-1487-TIP3-H1-HT + 3417 72 4890 4892 # SOLV-1487-TIP3-OH2-OT SOLV-1487-TIP3-H2-HT + 3418 72 4893 4894 # SOLV-1488-TIP3-OH2-OT SOLV-1488-TIP3-H1-HT + 3419 72 4893 4895 # SOLV-1488-TIP3-OH2-OT SOLV-1488-TIP3-H2-HT + 3420 72 4896 4897 # SOLV-1489-TIP3-OH2-OT SOLV-1489-TIP3-H1-HT + 3421 72 4896 4898 # SOLV-1489-TIP3-OH2-OT SOLV-1489-TIP3-H2-HT + 3422 72 4899 4900 # SOLV-1490-TIP3-OH2-OT SOLV-1490-TIP3-H1-HT + 3423 72 4899 4901 # SOLV-1490-TIP3-OH2-OT SOLV-1490-TIP3-H2-HT + 3424 72 4902 4903 # SOLV-1491-TIP3-OH2-OT SOLV-1491-TIP3-H1-HT + 3425 72 4902 4904 # SOLV-1491-TIP3-OH2-OT SOLV-1491-TIP3-H2-HT + 3426 72 4905 4906 # SOLV-1492-TIP3-OH2-OT SOLV-1492-TIP3-H1-HT + 3427 72 4905 4907 # SOLV-1492-TIP3-OH2-OT SOLV-1492-TIP3-H2-HT + 3428 72 4908 4909 # SOLV-1493-TIP3-OH2-OT SOLV-1493-TIP3-H1-HT + 3429 72 4908 4910 # SOLV-1493-TIP3-OH2-OT SOLV-1493-TIP3-H2-HT + 3430 72 4911 4912 # SOLV-1494-TIP3-OH2-OT SOLV-1494-TIP3-H1-HT + 3431 72 4911 4913 # SOLV-1494-TIP3-OH2-OT SOLV-1494-TIP3-H2-HT + 3432 72 4914 4915 # SOLV-1495-TIP3-OH2-OT SOLV-1495-TIP3-H1-HT + 3433 72 4914 4916 # SOLV-1495-TIP3-OH2-OT SOLV-1495-TIP3-H2-HT + 3434 72 4917 4918 # SOLV-1496-TIP3-OH2-OT SOLV-1496-TIP3-H1-HT + 3435 72 4917 4919 # SOLV-1496-TIP3-OH2-OT SOLV-1496-TIP3-H2-HT + 3436 72 4920 4921 # SOLV-1497-TIP3-OH2-OT SOLV-1497-TIP3-H1-HT + 3437 72 4920 4922 # SOLV-1497-TIP3-OH2-OT SOLV-1497-TIP3-H2-HT + 3438 72 4923 4924 # SOLV-1498-TIP3-OH2-OT SOLV-1498-TIP3-H1-HT + 3439 72 4923 4925 # SOLV-1498-TIP3-OH2-OT SOLV-1498-TIP3-H2-HT + 3440 72 4926 4927 # SOLV-1499-TIP3-OH2-OT SOLV-1499-TIP3-H1-HT + 3441 72 4926 4928 # SOLV-1499-TIP3-OH2-OT SOLV-1499-TIP3-H2-HT + 3442 72 4929 4930 # SOLV-1500-TIP3-OH2-OT SOLV-1500-TIP3-H1-HT + 3443 72 4929 4931 # SOLV-1500-TIP3-OH2-OT SOLV-1500-TIP3-H2-HT + 3444 72 4932 4933 # SOLV-1501-TIP3-OH2-OT SOLV-1501-TIP3-H1-HT + 3445 72 4932 4934 # SOLV-1501-TIP3-OH2-OT SOLV-1501-TIP3-H2-HT + 3446 72 4935 4936 # SOLV-1502-TIP3-OH2-OT SOLV-1502-TIP3-H1-HT + 3447 72 4935 4937 # SOLV-1502-TIP3-OH2-OT SOLV-1502-TIP3-H2-HT + 3448 72 4938 4939 # SOLV-1503-TIP3-OH2-OT SOLV-1503-TIP3-H1-HT + 3449 72 4938 4940 # SOLV-1503-TIP3-OH2-OT SOLV-1503-TIP3-H2-HT + 3450 72 4941 4942 # SOLV-1504-TIP3-OH2-OT SOLV-1504-TIP3-H1-HT + 3451 72 4941 4943 # SOLV-1504-TIP3-OH2-OT SOLV-1504-TIP3-H2-HT + 3452 72 4944 4945 # SOLV-1505-TIP3-OH2-OT SOLV-1505-TIP3-H1-HT + 3453 72 4944 4946 # SOLV-1505-TIP3-OH2-OT SOLV-1505-TIP3-H2-HT + 3454 72 4947 4948 # SOLV-1506-TIP3-OH2-OT SOLV-1506-TIP3-H1-HT + 3455 72 4947 4949 # SOLV-1506-TIP3-OH2-OT SOLV-1506-TIP3-H2-HT + 3456 72 4950 4951 # SOLV-1507-TIP3-OH2-OT SOLV-1507-TIP3-H1-HT + 3457 72 4950 4952 # SOLV-1507-TIP3-OH2-OT SOLV-1507-TIP3-H2-HT + 3458 72 4953 4954 # SOLV-1508-TIP3-OH2-OT SOLV-1508-TIP3-H1-HT + 3459 72 4953 4955 # SOLV-1508-TIP3-OH2-OT SOLV-1508-TIP3-H2-HT + 3460 72 4956 4957 # SOLV-1509-TIP3-OH2-OT SOLV-1509-TIP3-H1-HT + 3461 72 4956 4958 # SOLV-1509-TIP3-OH2-OT SOLV-1509-TIP3-H2-HT + 3462 72 4959 4960 # SOLV-1510-TIP3-OH2-OT SOLV-1510-TIP3-H1-HT + 3463 72 4959 4961 # SOLV-1510-TIP3-OH2-OT SOLV-1510-TIP3-H2-HT + 3464 72 4962 4963 # SOLV-1511-TIP3-OH2-OT SOLV-1511-TIP3-H1-HT + 3465 72 4962 4964 # SOLV-1511-TIP3-OH2-OT SOLV-1511-TIP3-H2-HT + 3466 72 4965 4966 # SOLV-1512-TIP3-OH2-OT SOLV-1512-TIP3-H1-HT + 3467 72 4965 4967 # SOLV-1512-TIP3-OH2-OT SOLV-1512-TIP3-H2-HT + 3468 72 4968 4969 # SOLV-1513-TIP3-OH2-OT SOLV-1513-TIP3-H1-HT + 3469 72 4968 4970 # SOLV-1513-TIP3-OH2-OT SOLV-1513-TIP3-H2-HT + 3470 72 4971 4972 # SOLV-1514-TIP3-OH2-OT SOLV-1514-TIP3-H1-HT + 3471 72 4971 4973 # SOLV-1514-TIP3-OH2-OT SOLV-1514-TIP3-H2-HT + 3472 72 4974 4975 # SOLV-1515-TIP3-OH2-OT SOLV-1515-TIP3-H1-HT + 3473 72 4974 4976 # SOLV-1515-TIP3-OH2-OT SOLV-1515-TIP3-H2-HT + 3474 72 4977 4978 # SOLV-1516-TIP3-OH2-OT SOLV-1516-TIP3-H1-HT + 3475 72 4977 4979 # SOLV-1516-TIP3-OH2-OT SOLV-1516-TIP3-H2-HT + 3476 72 4980 4981 # SOLV-1517-TIP3-OH2-OT SOLV-1517-TIP3-H1-HT + 3477 72 4980 4982 # SOLV-1517-TIP3-OH2-OT SOLV-1517-TIP3-H2-HT + 3478 72 4983 4984 # SOLV-1518-TIP3-OH2-OT SOLV-1518-TIP3-H1-HT + 3479 72 4983 4985 # SOLV-1518-TIP3-OH2-OT SOLV-1518-TIP3-H2-HT + 3480 72 4986 4987 # SOLV-1519-TIP3-OH2-OT SOLV-1519-TIP3-H1-HT + 3481 72 4986 4988 # SOLV-1519-TIP3-OH2-OT SOLV-1519-TIP3-H2-HT + 3482 72 4989 4990 # SOLV-1520-TIP3-OH2-OT SOLV-1520-TIP3-H1-HT + 3483 72 4989 4991 # SOLV-1520-TIP3-OH2-OT SOLV-1520-TIP3-H2-HT + 3484 72 4992 4993 # SOLV-1521-TIP3-OH2-OT SOLV-1521-TIP3-H1-HT + 3485 72 4992 4994 # SOLV-1521-TIP3-OH2-OT SOLV-1521-TIP3-H2-HT + 3486 72 4995 4996 # SOLV-1522-TIP3-OH2-OT SOLV-1522-TIP3-H1-HT + 3487 72 4995 4997 # SOLV-1522-TIP3-OH2-OT SOLV-1522-TIP3-H2-HT + 3488 72 4998 4999 # SOLV-1523-TIP3-OH2-OT SOLV-1523-TIP3-H1-HT + 3489 72 4998 5000 # SOLV-1523-TIP3-OH2-OT SOLV-1523-TIP3-H2-HT + 3490 72 5001 5002 # SOLV-1524-TIP3-OH2-OT SOLV-1524-TIP3-H1-HT + 3491 72 5001 5003 # SOLV-1524-TIP3-OH2-OT SOLV-1524-TIP3-H2-HT + 3492 72 5004 5005 # SOLV-1525-TIP3-OH2-OT SOLV-1525-TIP3-H1-HT + 3493 72 5004 5006 # SOLV-1525-TIP3-OH2-OT SOLV-1525-TIP3-H2-HT + 3494 72 5007 5008 # SOLV-1526-TIP3-OH2-OT SOLV-1526-TIP3-H1-HT + 3495 72 5007 5009 # SOLV-1526-TIP3-OH2-OT SOLV-1526-TIP3-H2-HT + 3496 72 5010 5011 # SOLV-1527-TIP3-OH2-OT SOLV-1527-TIP3-H1-HT + 3497 72 5010 5012 # SOLV-1527-TIP3-OH2-OT SOLV-1527-TIP3-H2-HT + 3498 72 5013 5014 # SOLV-1528-TIP3-OH2-OT SOLV-1528-TIP3-H1-HT + 3499 72 5013 5015 # SOLV-1528-TIP3-OH2-OT SOLV-1528-TIP3-H2-HT + 3500 72 5016 5017 # SOLV-1529-TIP3-OH2-OT SOLV-1529-TIP3-H1-HT + 3501 72 5016 5018 # SOLV-1529-TIP3-OH2-OT SOLV-1529-TIP3-H2-HT + 3502 72 5019 5020 # SOLV-1530-TIP3-OH2-OT SOLV-1530-TIP3-H1-HT + 3503 72 5019 5021 # SOLV-1530-TIP3-OH2-OT SOLV-1530-TIP3-H2-HT + 3504 72 5022 5023 # SOLV-1531-TIP3-OH2-OT SOLV-1531-TIP3-H1-HT + 3505 72 5022 5024 # SOLV-1531-TIP3-OH2-OT SOLV-1531-TIP3-H2-HT + 3506 72 5025 5026 # SOLV-1532-TIP3-OH2-OT SOLV-1532-TIP3-H1-HT + 3507 72 5025 5027 # SOLV-1532-TIP3-OH2-OT SOLV-1532-TIP3-H2-HT + 3508 72 5028 5029 # SOLV-1533-TIP3-OH2-OT SOLV-1533-TIP3-H1-HT + 3509 72 5028 5030 # SOLV-1533-TIP3-OH2-OT SOLV-1533-TIP3-H2-HT + 3510 72 5031 5032 # SOLV-1534-TIP3-OH2-OT SOLV-1534-TIP3-H1-HT + 3511 72 5031 5033 # SOLV-1534-TIP3-OH2-OT SOLV-1534-TIP3-H2-HT + 3512 72 5034 5035 # SOLV-1535-TIP3-OH2-OT SOLV-1535-TIP3-H1-HT + 3513 72 5034 5036 # SOLV-1535-TIP3-OH2-OT SOLV-1535-TIP3-H2-HT + 3514 72 5037 5038 # SOLV-1536-TIP3-OH2-OT SOLV-1536-TIP3-H1-HT + 3515 72 5037 5039 # SOLV-1536-TIP3-OH2-OT SOLV-1536-TIP3-H2-HT + 3516 72 5040 5041 # SOLV-1537-TIP3-OH2-OT SOLV-1537-TIP3-H1-HT + 3517 72 5040 5042 # SOLV-1537-TIP3-OH2-OT SOLV-1537-TIP3-H2-HT + 3518 72 5043 5044 # SOLV-1538-TIP3-OH2-OT SOLV-1538-TIP3-H1-HT + 3519 72 5043 5045 # SOLV-1538-TIP3-OH2-OT SOLV-1538-TIP3-H2-HT + 3520 72 5046 5047 # SOLV-1539-TIP3-OH2-OT SOLV-1539-TIP3-H1-HT + 3521 72 5046 5048 # SOLV-1539-TIP3-OH2-OT SOLV-1539-TIP3-H2-HT + 3522 72 5049 5050 # SOLV-1540-TIP3-OH2-OT SOLV-1540-TIP3-H1-HT + 3523 72 5049 5051 # SOLV-1540-TIP3-OH2-OT SOLV-1540-TIP3-H2-HT + 3524 72 5052 5053 # SOLV-1541-TIP3-OH2-OT SOLV-1541-TIP3-H1-HT + 3525 72 5052 5054 # SOLV-1541-TIP3-OH2-OT SOLV-1541-TIP3-H2-HT + 3526 72 5055 5056 # SOLV-1542-TIP3-OH2-OT SOLV-1542-TIP3-H1-HT + 3527 72 5055 5057 # SOLV-1542-TIP3-OH2-OT SOLV-1542-TIP3-H2-HT + 3528 72 5058 5059 # SOLV-1543-TIP3-OH2-OT SOLV-1543-TIP3-H1-HT + 3529 72 5058 5060 # SOLV-1543-TIP3-OH2-OT SOLV-1543-TIP3-H2-HT + 3530 72 5061 5062 # SOLV-1544-TIP3-OH2-OT SOLV-1544-TIP3-H1-HT + 3531 72 5061 5063 # SOLV-1544-TIP3-OH2-OT SOLV-1544-TIP3-H2-HT + 3532 72 5064 5065 # SOLV-1545-TIP3-OH2-OT SOLV-1545-TIP3-H1-HT + 3533 72 5064 5066 # SOLV-1545-TIP3-OH2-OT SOLV-1545-TIP3-H2-HT + 3534 72 5067 5068 # SOLV-1546-TIP3-OH2-OT SOLV-1546-TIP3-H1-HT + 3535 72 5067 5069 # SOLV-1546-TIP3-OH2-OT SOLV-1546-TIP3-H2-HT + 3536 72 5070 5071 # SOLV-1547-TIP3-OH2-OT SOLV-1547-TIP3-H1-HT + 3537 72 5070 5072 # SOLV-1547-TIP3-OH2-OT SOLV-1547-TIP3-H2-HT + 3538 72 5073 5074 # SOLV-1548-TIP3-OH2-OT SOLV-1548-TIP3-H1-HT + 3539 72 5073 5075 # SOLV-1548-TIP3-OH2-OT SOLV-1548-TIP3-H2-HT + 3540 72 5076 5077 # SOLV-1549-TIP3-OH2-OT SOLV-1549-TIP3-H1-HT + 3541 72 5076 5078 # SOLV-1549-TIP3-OH2-OT SOLV-1549-TIP3-H2-HT + 3542 72 5079 5080 # SOLV-1550-TIP3-OH2-OT SOLV-1550-TIP3-H1-HT + 3543 72 5079 5081 # SOLV-1550-TIP3-OH2-OT SOLV-1550-TIP3-H2-HT + 3544 72 5082 5083 # SOLV-1551-TIP3-OH2-OT SOLV-1551-TIP3-H1-HT + 3545 72 5082 5084 # SOLV-1551-TIP3-OH2-OT SOLV-1551-TIP3-H2-HT + 3546 72 5085 5086 # SOLV-1552-TIP3-OH2-OT SOLV-1552-TIP3-H1-HT + 3547 72 5085 5087 # SOLV-1552-TIP3-OH2-OT SOLV-1552-TIP3-H2-HT + 3548 72 5088 5089 # SOLV-1553-TIP3-OH2-OT SOLV-1553-TIP3-H1-HT + 3549 72 5088 5090 # SOLV-1553-TIP3-OH2-OT SOLV-1553-TIP3-H2-HT + 3550 72 5091 5092 # SOLV-1554-TIP3-OH2-OT SOLV-1554-TIP3-H1-HT + 3551 72 5091 5093 # SOLV-1554-TIP3-OH2-OT SOLV-1554-TIP3-H2-HT + 3552 72 5094 5095 # SOLV-1555-TIP3-OH2-OT SOLV-1555-TIP3-H1-HT + 3553 72 5094 5096 # SOLV-1555-TIP3-OH2-OT SOLV-1555-TIP3-H2-HT + 3554 72 5097 5098 # SOLV-1556-TIP3-OH2-OT SOLV-1556-TIP3-H1-HT + 3555 72 5097 5099 # SOLV-1556-TIP3-OH2-OT SOLV-1556-TIP3-H2-HT + 3556 72 5100 5101 # SOLV-1557-TIP3-OH2-OT SOLV-1557-TIP3-H1-HT + 3557 72 5100 5102 # SOLV-1557-TIP3-OH2-OT SOLV-1557-TIP3-H2-HT + 3558 72 5103 5104 # SOLV-1558-TIP3-OH2-OT SOLV-1558-TIP3-H1-HT + 3559 72 5103 5105 # SOLV-1558-TIP3-OH2-OT SOLV-1558-TIP3-H2-HT + 3560 72 5106 5107 # SOLV-1559-TIP3-OH2-OT SOLV-1559-TIP3-H1-HT + 3561 72 5106 5108 # SOLV-1559-TIP3-OH2-OT SOLV-1559-TIP3-H2-HT + 3562 72 5109 5110 # SOLV-1560-TIP3-OH2-OT SOLV-1560-TIP3-H1-HT + 3563 72 5109 5111 # SOLV-1560-TIP3-OH2-OT SOLV-1560-TIP3-H2-HT + 3564 72 5112 5113 # SOLV-1561-TIP3-OH2-OT SOLV-1561-TIP3-H1-HT + 3565 72 5112 5114 # SOLV-1561-TIP3-OH2-OT SOLV-1561-TIP3-H2-HT + 3566 72 5115 5116 # SOLV-1562-TIP3-OH2-OT SOLV-1562-TIP3-H1-HT + 3567 72 5115 5117 # SOLV-1562-TIP3-OH2-OT SOLV-1562-TIP3-H2-HT + 3568 72 5118 5119 # SOLV-1563-TIP3-OH2-OT SOLV-1563-TIP3-H1-HT + 3569 72 5118 5120 # SOLV-1563-TIP3-OH2-OT SOLV-1563-TIP3-H2-HT + 3570 72 5121 5122 # SOLV-1564-TIP3-OH2-OT SOLV-1564-TIP3-H1-HT + 3571 72 5121 5123 # SOLV-1564-TIP3-OH2-OT SOLV-1564-TIP3-H2-HT + 3572 72 5124 5125 # SOLV-1565-TIP3-OH2-OT SOLV-1565-TIP3-H1-HT + 3573 72 5124 5126 # SOLV-1565-TIP3-OH2-OT SOLV-1565-TIP3-H2-HT + 3574 72 5127 5128 # SOLV-1566-TIP3-OH2-OT SOLV-1566-TIP3-H1-HT + 3575 72 5127 5129 # SOLV-1566-TIP3-OH2-OT SOLV-1566-TIP3-H2-HT + 3576 72 5130 5131 # SOLV-1567-TIP3-OH2-OT SOLV-1567-TIP3-H1-HT + 3577 72 5130 5132 # SOLV-1567-TIP3-OH2-OT SOLV-1567-TIP3-H2-HT + 3578 72 5133 5134 # SOLV-1568-TIP3-OH2-OT SOLV-1568-TIP3-H1-HT + 3579 72 5133 5135 # SOLV-1568-TIP3-OH2-OT SOLV-1568-TIP3-H2-HT + 3580 72 5136 5137 # SOLV-1569-TIP3-OH2-OT SOLV-1569-TIP3-H1-HT + 3581 72 5136 5138 # SOLV-1569-TIP3-OH2-OT SOLV-1569-TIP3-H2-HT + 3582 72 5139 5140 # SOLV-1570-TIP3-OH2-OT SOLV-1570-TIP3-H1-HT + 3583 72 5139 5141 # SOLV-1570-TIP3-OH2-OT SOLV-1570-TIP3-H2-HT + 3584 72 5142 5143 # SOLV-1571-TIP3-OH2-OT SOLV-1571-TIP3-H1-HT + 3585 72 5142 5144 # SOLV-1571-TIP3-OH2-OT SOLV-1571-TIP3-H2-HT + 3586 72 5145 5146 # SOLV-1572-TIP3-OH2-OT SOLV-1572-TIP3-H1-HT + 3587 72 5145 5147 # SOLV-1572-TIP3-OH2-OT SOLV-1572-TIP3-H2-HT + 3588 72 5148 5149 # SOLV-1573-TIP3-OH2-OT SOLV-1573-TIP3-H1-HT + 3589 72 5148 5150 # SOLV-1573-TIP3-OH2-OT SOLV-1573-TIP3-H2-HT + 3590 72 5151 5152 # SOLV-1574-TIP3-OH2-OT SOLV-1574-TIP3-H1-HT + 3591 72 5151 5153 # SOLV-1574-TIP3-OH2-OT SOLV-1574-TIP3-H2-HT + 3592 72 5154 5155 # SOLV-1575-TIP3-OH2-OT SOLV-1575-TIP3-H1-HT + 3593 72 5154 5156 # SOLV-1575-TIP3-OH2-OT SOLV-1575-TIP3-H2-HT + 3594 72 5157 5158 # SOLV-1576-TIP3-OH2-OT SOLV-1576-TIP3-H1-HT + 3595 72 5157 5159 # SOLV-1576-TIP3-OH2-OT SOLV-1576-TIP3-H2-HT + 3596 72 5160 5161 # SOLV-1577-TIP3-OH2-OT SOLV-1577-TIP3-H1-HT + 3597 72 5160 5162 # SOLV-1577-TIP3-OH2-OT SOLV-1577-TIP3-H2-HT + 3598 72 5163 5164 # SOLV-1578-TIP3-OH2-OT SOLV-1578-TIP3-H1-HT + 3599 72 5163 5165 # SOLV-1578-TIP3-OH2-OT SOLV-1578-TIP3-H2-HT + 3600 72 5166 5167 # SOLV-1579-TIP3-OH2-OT SOLV-1579-TIP3-H1-HT + 3601 72 5166 5168 # SOLV-1579-TIP3-OH2-OT SOLV-1579-TIP3-H2-HT + 3602 72 5169 5170 # SOLV-1580-TIP3-OH2-OT SOLV-1580-TIP3-H1-HT + 3603 72 5169 5171 # SOLV-1580-TIP3-OH2-OT SOLV-1580-TIP3-H2-HT + 3604 72 5172 5173 # SOLV-1581-TIP3-OH2-OT SOLV-1581-TIP3-H1-HT + 3605 72 5172 5174 # SOLV-1581-TIP3-OH2-OT SOLV-1581-TIP3-H2-HT + 3606 72 5175 5176 # SOLV-1582-TIP3-OH2-OT SOLV-1582-TIP3-H1-HT + 3607 72 5175 5177 # SOLV-1582-TIP3-OH2-OT SOLV-1582-TIP3-H2-HT + 3608 72 5178 5179 # SOLV-1583-TIP3-OH2-OT SOLV-1583-TIP3-H1-HT + 3609 72 5178 5180 # SOLV-1583-TIP3-OH2-OT SOLV-1583-TIP3-H2-HT + 3610 72 5181 5182 # SOLV-1584-TIP3-OH2-OT SOLV-1584-TIP3-H1-HT + 3611 72 5181 5183 # SOLV-1584-TIP3-OH2-OT SOLV-1584-TIP3-H2-HT + 3612 72 5184 5185 # SOLV-1585-TIP3-OH2-OT SOLV-1585-TIP3-H1-HT + 3613 72 5184 5186 # SOLV-1585-TIP3-OH2-OT SOLV-1585-TIP3-H2-HT + 3614 72 5187 5188 # SOLV-1586-TIP3-OH2-OT SOLV-1586-TIP3-H1-HT + 3615 72 5187 5189 # SOLV-1586-TIP3-OH2-OT SOLV-1586-TIP3-H2-HT + 3616 72 5190 5191 # SOLV-1587-TIP3-OH2-OT SOLV-1587-TIP3-H1-HT + 3617 72 5190 5192 # SOLV-1587-TIP3-OH2-OT SOLV-1587-TIP3-H2-HT + 3618 72 5193 5194 # SOLV-1588-TIP3-OH2-OT SOLV-1588-TIP3-H1-HT + 3619 72 5193 5195 # SOLV-1588-TIP3-OH2-OT SOLV-1588-TIP3-H2-HT + 3620 72 5196 5197 # SOLV-1589-TIP3-OH2-OT SOLV-1589-TIP3-H1-HT + 3621 72 5196 5198 # SOLV-1589-TIP3-OH2-OT SOLV-1589-TIP3-H2-HT + 3622 72 5199 5200 # SOLV-1590-TIP3-OH2-OT SOLV-1590-TIP3-H1-HT + 3623 72 5199 5201 # SOLV-1590-TIP3-OH2-OT SOLV-1590-TIP3-H2-HT + 3624 72 5202 5203 # SOLV-1591-TIP3-OH2-OT SOLV-1591-TIP3-H1-HT + 3625 72 5202 5204 # SOLV-1591-TIP3-OH2-OT SOLV-1591-TIP3-H2-HT + 3626 72 5205 5206 # SOLV-1592-TIP3-OH2-OT SOLV-1592-TIP3-H1-HT + 3627 72 5205 5207 # SOLV-1592-TIP3-OH2-OT SOLV-1592-TIP3-H2-HT + 3628 72 5208 5209 # SOLV-1593-TIP3-OH2-OT SOLV-1593-TIP3-H1-HT + 3629 72 5208 5210 # SOLV-1593-TIP3-OH2-OT SOLV-1593-TIP3-H2-HT + 3630 72 5211 5212 # SOLV-1594-TIP3-OH2-OT SOLV-1594-TIP3-H1-HT + 3631 72 5211 5213 # SOLV-1594-TIP3-OH2-OT SOLV-1594-TIP3-H2-HT + 3632 72 5214 5215 # SOLV-1595-TIP3-OH2-OT SOLV-1595-TIP3-H1-HT + 3633 72 5214 5216 # SOLV-1595-TIP3-OH2-OT SOLV-1595-TIP3-H2-HT + 3634 72 5217 5218 # SOLV-1596-TIP3-OH2-OT SOLV-1596-TIP3-H1-HT + 3635 72 5217 5219 # SOLV-1596-TIP3-OH2-OT SOLV-1596-TIP3-H2-HT + 3636 72 5220 5221 # SOLV-1597-TIP3-OH2-OT SOLV-1597-TIP3-H1-HT + 3637 72 5220 5222 # SOLV-1597-TIP3-OH2-OT SOLV-1597-TIP3-H2-HT + 3638 72 5223 5224 # SOLV-1598-TIP3-OH2-OT SOLV-1598-TIP3-H1-HT + 3639 72 5223 5225 # SOLV-1598-TIP3-OH2-OT SOLV-1598-TIP3-H2-HT + 3640 72 5226 5227 # SOLV-1599-TIP3-OH2-OT SOLV-1599-TIP3-H1-HT + 3641 72 5226 5228 # SOLV-1599-TIP3-OH2-OT SOLV-1599-TIP3-H2-HT + 3642 72 5229 5230 # SOLV-1600-TIP3-OH2-OT SOLV-1600-TIP3-H1-HT + 3643 72 5229 5231 # SOLV-1600-TIP3-OH2-OT SOLV-1600-TIP3-H2-HT + 3644 72 5232 5233 # SOLV-1601-TIP3-OH2-OT SOLV-1601-TIP3-H1-HT + 3645 72 5232 5234 # SOLV-1601-TIP3-OH2-OT SOLV-1601-TIP3-H2-HT + 3646 72 5235 5236 # SOLV-1602-TIP3-OH2-OT SOLV-1602-TIP3-H1-HT + 3647 72 5235 5237 # SOLV-1602-TIP3-OH2-OT SOLV-1602-TIP3-H2-HT + 3648 72 5238 5239 # SOLV-1603-TIP3-OH2-OT SOLV-1603-TIP3-H1-HT + 3649 72 5238 5240 # SOLV-1603-TIP3-OH2-OT SOLV-1603-TIP3-H2-HT + 3650 72 5241 5242 # SOLV-1604-TIP3-OH2-OT SOLV-1604-TIP3-H1-HT + 3651 72 5241 5243 # SOLV-1604-TIP3-OH2-OT SOLV-1604-TIP3-H2-HT + 3652 72 5244 5245 # SOLV-1605-TIP3-OH2-OT SOLV-1605-TIP3-H1-HT + 3653 72 5244 5246 # SOLV-1605-TIP3-OH2-OT SOLV-1605-TIP3-H2-HT + 3654 72 5247 5248 # SOLV-1606-TIP3-OH2-OT SOLV-1606-TIP3-H1-HT + 3655 72 5247 5249 # SOLV-1606-TIP3-OH2-OT SOLV-1606-TIP3-H2-HT + 3656 72 5250 5251 # SOLV-1607-TIP3-OH2-OT SOLV-1607-TIP3-H1-HT + 3657 72 5250 5252 # SOLV-1607-TIP3-OH2-OT SOLV-1607-TIP3-H2-HT + 3658 72 5253 5254 # SOLV-1608-TIP3-OH2-OT SOLV-1608-TIP3-H1-HT + 3659 72 5253 5255 # SOLV-1608-TIP3-OH2-OT SOLV-1608-TIP3-H2-HT + 3660 72 5256 5257 # SOLV-1609-TIP3-OH2-OT SOLV-1609-TIP3-H1-HT + 3661 72 5256 5258 # SOLV-1609-TIP3-OH2-OT SOLV-1609-TIP3-H2-HT + 3662 72 5259 5260 # SOLV-1610-TIP3-OH2-OT SOLV-1610-TIP3-H1-HT + 3663 72 5259 5261 # SOLV-1610-TIP3-OH2-OT SOLV-1610-TIP3-H2-HT + 3664 72 5262 5263 # SOLV-1611-TIP3-OH2-OT SOLV-1611-TIP3-H1-HT + 3665 72 5262 5264 # SOLV-1611-TIP3-OH2-OT SOLV-1611-TIP3-H2-HT + 3666 72 5265 5266 # SOLV-1612-TIP3-OH2-OT SOLV-1612-TIP3-H1-HT + 3667 72 5265 5267 # SOLV-1612-TIP3-OH2-OT SOLV-1612-TIP3-H2-HT + 3668 72 5268 5269 # SOLV-1613-TIP3-OH2-OT SOLV-1613-TIP3-H1-HT + 3669 72 5268 5270 # SOLV-1613-TIP3-OH2-OT SOLV-1613-TIP3-H2-HT + 3670 72 5271 5272 # SOLV-1614-TIP3-OH2-OT SOLV-1614-TIP3-H1-HT + 3671 72 5271 5273 # SOLV-1614-TIP3-OH2-OT SOLV-1614-TIP3-H2-HT + 3672 72 5274 5275 # SOLV-1615-TIP3-OH2-OT SOLV-1615-TIP3-H1-HT + 3673 72 5274 5276 # SOLV-1615-TIP3-OH2-OT SOLV-1615-TIP3-H2-HT + 3674 72 5277 5278 # SOLV-1616-TIP3-OH2-OT SOLV-1616-TIP3-H1-HT + 3675 72 5277 5279 # SOLV-1616-TIP3-OH2-OT SOLV-1616-TIP3-H2-HT + 3676 72 5280 5281 # SOLV-1617-TIP3-OH2-OT SOLV-1617-TIP3-H1-HT + 3677 72 5280 5282 # SOLV-1617-TIP3-OH2-OT SOLV-1617-TIP3-H2-HT + 3678 72 5283 5284 # SOLV-1618-TIP3-OH2-OT SOLV-1618-TIP3-H1-HT + 3679 72 5283 5285 # SOLV-1618-TIP3-OH2-OT SOLV-1618-TIP3-H2-HT + 3680 72 5286 5287 # SOLV-1619-TIP3-OH2-OT SOLV-1619-TIP3-H1-HT + 3681 72 5286 5288 # SOLV-1619-TIP3-OH2-OT SOLV-1619-TIP3-H2-HT + 3682 72 5289 5290 # SOLV-1620-TIP3-OH2-OT SOLV-1620-TIP3-H1-HT + 3683 72 5289 5291 # SOLV-1620-TIP3-OH2-OT SOLV-1620-TIP3-H2-HT + 3684 72 5292 5293 # SOLV-1621-TIP3-OH2-OT SOLV-1621-TIP3-H1-HT + 3685 72 5292 5294 # SOLV-1621-TIP3-OH2-OT SOLV-1621-TIP3-H2-HT + 3686 72 5295 5296 # SOLV-1622-TIP3-OH2-OT SOLV-1622-TIP3-H1-HT + 3687 72 5295 5297 # SOLV-1622-TIP3-OH2-OT SOLV-1622-TIP3-H2-HT + 3688 72 5298 5299 # SOLV-1623-TIP3-OH2-OT SOLV-1623-TIP3-H1-HT + 3689 72 5298 5300 # SOLV-1623-TIP3-OH2-OT SOLV-1623-TIP3-H2-HT + 3690 72 5301 5302 # SOLV-1624-TIP3-OH2-OT SOLV-1624-TIP3-H1-HT + 3691 72 5301 5303 # SOLV-1624-TIP3-OH2-OT SOLV-1624-TIP3-H2-HT + 3692 72 5304 5305 # SOLV-1625-TIP3-OH2-OT SOLV-1625-TIP3-H1-HT + 3693 72 5304 5306 # SOLV-1625-TIP3-OH2-OT SOLV-1625-TIP3-H2-HT + 3694 72 5307 5308 # SOLV-1626-TIP3-OH2-OT SOLV-1626-TIP3-H1-HT + 3695 72 5307 5309 # SOLV-1626-TIP3-OH2-OT SOLV-1626-TIP3-H2-HT + 3696 72 5310 5311 # SOLV-1627-TIP3-OH2-OT SOLV-1627-TIP3-H1-HT + 3697 72 5310 5312 # SOLV-1627-TIP3-OH2-OT SOLV-1627-TIP3-H2-HT + 3698 72 5313 5314 # SOLV-1628-TIP3-OH2-OT SOLV-1628-TIP3-H1-HT + 3699 72 5313 5315 # SOLV-1628-TIP3-OH2-OT SOLV-1628-TIP3-H2-HT + 3700 72 5316 5317 # SOLV-1629-TIP3-OH2-OT SOLV-1629-TIP3-H1-HT + 3701 72 5316 5318 # SOLV-1629-TIP3-OH2-OT SOLV-1629-TIP3-H2-HT + 3702 72 5319 5320 # SOLV-1630-TIP3-OH2-OT SOLV-1630-TIP3-H1-HT + 3703 72 5319 5321 # SOLV-1630-TIP3-OH2-OT SOLV-1630-TIP3-H2-HT + 3704 72 5322 5323 # SOLV-1631-TIP3-OH2-OT SOLV-1631-TIP3-H1-HT + 3705 72 5322 5324 # SOLV-1631-TIP3-OH2-OT SOLV-1631-TIP3-H2-HT + 3706 72 5325 5326 # SOLV-1632-TIP3-OH2-OT SOLV-1632-TIP3-H1-HT + 3707 72 5325 5327 # SOLV-1632-TIP3-OH2-OT SOLV-1632-TIP3-H2-HT + 3708 72 5328 5329 # SOLV-1633-TIP3-OH2-OT SOLV-1633-TIP3-H1-HT + 3709 72 5328 5330 # SOLV-1633-TIP3-OH2-OT SOLV-1633-TIP3-H2-HT + 3710 72 5331 5332 # SOLV-1634-TIP3-OH2-OT SOLV-1634-TIP3-H1-HT + 3711 72 5331 5333 # SOLV-1634-TIP3-OH2-OT SOLV-1634-TIP3-H2-HT + 3712 72 5334 5335 # SOLV-1635-TIP3-OH2-OT SOLV-1635-TIP3-H1-HT + 3713 72 5334 5336 # SOLV-1635-TIP3-OH2-OT SOLV-1635-TIP3-H2-HT + 3714 72 5337 5338 # SOLV-1636-TIP3-OH2-OT SOLV-1636-TIP3-H1-HT + 3715 72 5337 5339 # SOLV-1636-TIP3-OH2-OT SOLV-1636-TIP3-H2-HT + 3716 72 5340 5341 # SOLV-1637-TIP3-OH2-OT SOLV-1637-TIP3-H1-HT + 3717 72 5340 5342 # SOLV-1637-TIP3-OH2-OT SOLV-1637-TIP3-H2-HT + 3718 72 5343 5344 # SOLV-1638-TIP3-OH2-OT SOLV-1638-TIP3-H1-HT + 3719 72 5343 5345 # SOLV-1638-TIP3-OH2-OT SOLV-1638-TIP3-H2-HT + 3720 72 5346 5347 # SOLV-1639-TIP3-OH2-OT SOLV-1639-TIP3-H1-HT + 3721 72 5346 5348 # SOLV-1639-TIP3-OH2-OT SOLV-1639-TIP3-H2-HT + 3722 72 5349 5350 # SOLV-1640-TIP3-OH2-OT SOLV-1640-TIP3-H1-HT + 3723 72 5349 5351 # SOLV-1640-TIP3-OH2-OT SOLV-1640-TIP3-H2-HT + 3724 72 5352 5353 # SOLV-1641-TIP3-OH2-OT SOLV-1641-TIP3-H1-HT + 3725 72 5352 5354 # SOLV-1641-TIP3-OH2-OT SOLV-1641-TIP3-H2-HT + 3726 72 5355 5356 # SOLV-1642-TIP3-OH2-OT SOLV-1642-TIP3-H1-HT + 3727 72 5355 5357 # SOLV-1642-TIP3-OH2-OT SOLV-1642-TIP3-H2-HT + 3728 72 5358 5359 # SOLV-1643-TIP3-OH2-OT SOLV-1643-TIP3-H1-HT + 3729 72 5358 5360 # SOLV-1643-TIP3-OH2-OT SOLV-1643-TIP3-H2-HT + 3730 72 5361 5362 # SOLV-1644-TIP3-OH2-OT SOLV-1644-TIP3-H1-HT + 3731 72 5361 5363 # SOLV-1644-TIP3-OH2-OT SOLV-1644-TIP3-H2-HT + 3732 72 5364 5365 # SOLV-1645-TIP3-OH2-OT SOLV-1645-TIP3-H1-HT + 3733 72 5364 5366 # SOLV-1645-TIP3-OH2-OT SOLV-1645-TIP3-H2-HT + 3734 72 5367 5368 # SOLV-1646-TIP3-OH2-OT SOLV-1646-TIP3-H1-HT + 3735 72 5367 5369 # SOLV-1646-TIP3-OH2-OT SOLV-1646-TIP3-H2-HT + 3736 72 5370 5371 # SOLV-1647-TIP3-OH2-OT SOLV-1647-TIP3-H1-HT + 3737 72 5370 5372 # SOLV-1647-TIP3-OH2-OT SOLV-1647-TIP3-H2-HT + 3738 72 5373 5374 # SOLV-1648-TIP3-OH2-OT SOLV-1648-TIP3-H1-HT + 3739 72 5373 5375 # SOLV-1648-TIP3-OH2-OT SOLV-1648-TIP3-H2-HT + 3740 72 5376 5377 # SOLV-1649-TIP3-OH2-OT SOLV-1649-TIP3-H1-HT + 3741 72 5376 5378 # SOLV-1649-TIP3-OH2-OT SOLV-1649-TIP3-H2-HT + 3742 72 5379 5380 # SOLV-1650-TIP3-OH2-OT SOLV-1650-TIP3-H1-HT + 3743 72 5379 5381 # SOLV-1650-TIP3-OH2-OT SOLV-1650-TIP3-H2-HT + 3744 72 5382 5383 # SOLV-1651-TIP3-OH2-OT SOLV-1651-TIP3-H1-HT + 3745 72 5382 5384 # SOLV-1651-TIP3-OH2-OT SOLV-1651-TIP3-H2-HT + 3746 72 5385 5386 # SOLV-1652-TIP3-OH2-OT SOLV-1652-TIP3-H1-HT + 3747 72 5385 5387 # SOLV-1652-TIP3-OH2-OT SOLV-1652-TIP3-H2-HT + 3748 72 5388 5389 # SOLV-1653-TIP3-OH2-OT SOLV-1653-TIP3-H1-HT + 3749 72 5388 5390 # SOLV-1653-TIP3-OH2-OT SOLV-1653-TIP3-H2-HT + 3750 72 5391 5392 # SOLV-1654-TIP3-OH2-OT SOLV-1654-TIP3-H1-HT + 3751 72 5391 5393 # SOLV-1654-TIP3-OH2-OT SOLV-1654-TIP3-H2-HT + 3752 72 5394 5395 # SOLV-1655-TIP3-OH2-OT SOLV-1655-TIP3-H1-HT + 3753 72 5394 5396 # SOLV-1655-TIP3-OH2-OT SOLV-1655-TIP3-H2-HT + 3754 72 5397 5398 # SOLV-1656-TIP3-OH2-OT SOLV-1656-TIP3-H1-HT + 3755 72 5397 5399 # SOLV-1656-TIP3-OH2-OT SOLV-1656-TIP3-H2-HT + 3756 72 5400 5401 # SOLV-1657-TIP3-OH2-OT SOLV-1657-TIP3-H1-HT + 3757 72 5400 5402 # SOLV-1657-TIP3-OH2-OT SOLV-1657-TIP3-H2-HT + 3758 72 5403 5404 # SOLV-1658-TIP3-OH2-OT SOLV-1658-TIP3-H1-HT + 3759 72 5403 5405 # SOLV-1658-TIP3-OH2-OT SOLV-1658-TIP3-H2-HT + 3760 72 5406 5407 # SOLV-1659-TIP3-OH2-OT SOLV-1659-TIP3-H1-HT + 3761 72 5406 5408 # SOLV-1659-TIP3-OH2-OT SOLV-1659-TIP3-H2-HT + 3762 72 5409 5410 # SOLV-1660-TIP3-OH2-OT SOLV-1660-TIP3-H1-HT + 3763 72 5409 5411 # SOLV-1660-TIP3-OH2-OT SOLV-1660-TIP3-H2-HT + 3764 72 5412 5413 # SOLV-1661-TIP3-OH2-OT SOLV-1661-TIP3-H1-HT + 3765 72 5412 5414 # SOLV-1661-TIP3-OH2-OT SOLV-1661-TIP3-H2-HT + 3766 72 5415 5416 # SOLV-1662-TIP3-OH2-OT SOLV-1662-TIP3-H1-HT + 3767 72 5415 5417 # SOLV-1662-TIP3-OH2-OT SOLV-1662-TIP3-H2-HT + 3768 72 5418 5419 # SOLV-1663-TIP3-OH2-OT SOLV-1663-TIP3-H1-HT + 3769 72 5418 5420 # SOLV-1663-TIP3-OH2-OT SOLV-1663-TIP3-H2-HT + 3770 72 5421 5422 # SOLV-1664-TIP3-OH2-OT SOLV-1664-TIP3-H1-HT + 3771 72 5421 5423 # SOLV-1664-TIP3-OH2-OT SOLV-1664-TIP3-H2-HT + 3772 72 5424 5425 # SOLV-1665-TIP3-OH2-OT SOLV-1665-TIP3-H1-HT + 3773 72 5424 5426 # SOLV-1665-TIP3-OH2-OT SOLV-1665-TIP3-H2-HT + 3774 72 5427 5428 # SOLV-1666-TIP3-OH2-OT SOLV-1666-TIP3-H1-HT + 3775 72 5427 5429 # SOLV-1666-TIP3-OH2-OT SOLV-1666-TIP3-H2-HT + 3776 72 5430 5431 # SOLV-1667-TIP3-OH2-OT SOLV-1667-TIP3-H1-HT + 3777 72 5430 5432 # SOLV-1667-TIP3-OH2-OT SOLV-1667-TIP3-H2-HT + 3778 72 5433 5434 # SOLV-1668-TIP3-OH2-OT SOLV-1668-TIP3-H1-HT + 3779 72 5433 5435 # SOLV-1668-TIP3-OH2-OT SOLV-1668-TIP3-H2-HT + 3780 72 5436 5437 # SOLV-1669-TIP3-OH2-OT SOLV-1669-TIP3-H1-HT + 3781 72 5436 5438 # SOLV-1669-TIP3-OH2-OT SOLV-1669-TIP3-H2-HT + 3782 72 5439 5440 # SOLV-1670-TIP3-OH2-OT SOLV-1670-TIP3-H1-HT + 3783 72 5439 5441 # SOLV-1670-TIP3-OH2-OT SOLV-1670-TIP3-H2-HT + 3784 72 5442 5443 # SOLV-1671-TIP3-OH2-OT SOLV-1671-TIP3-H1-HT + 3785 72 5442 5444 # SOLV-1671-TIP3-OH2-OT SOLV-1671-TIP3-H2-HT + 3786 72 5445 5446 # SOLV-1672-TIP3-OH2-OT SOLV-1672-TIP3-H1-HT + 3787 72 5445 5447 # SOLV-1672-TIP3-OH2-OT SOLV-1672-TIP3-H2-HT + 3788 72 5448 5449 # SOLV-1673-TIP3-OH2-OT SOLV-1673-TIP3-H1-HT + 3789 72 5448 5450 # SOLV-1673-TIP3-OH2-OT SOLV-1673-TIP3-H2-HT + 3790 72 5451 5452 # SOLV-1674-TIP3-OH2-OT SOLV-1674-TIP3-H1-HT + 3791 72 5451 5453 # SOLV-1674-TIP3-OH2-OT SOLV-1674-TIP3-H2-HT + 3792 72 5454 5455 # SOLV-1675-TIP3-OH2-OT SOLV-1675-TIP3-H1-HT + 3793 72 5454 5456 # SOLV-1675-TIP3-OH2-OT SOLV-1675-TIP3-H2-HT + 3794 72 5457 5458 # SOLV-1676-TIP3-OH2-OT SOLV-1676-TIP3-H1-HT + 3795 72 5457 5459 # SOLV-1676-TIP3-OH2-OT SOLV-1676-TIP3-H2-HT + 3796 72 5460 5461 # SOLV-1677-TIP3-OH2-OT SOLV-1677-TIP3-H1-HT + 3797 72 5460 5462 # SOLV-1677-TIP3-OH2-OT SOLV-1677-TIP3-H2-HT + 3798 72 5463 5464 # SOLV-1678-TIP3-OH2-OT SOLV-1678-TIP3-H1-HT + 3799 72 5463 5465 # SOLV-1678-TIP3-OH2-OT SOLV-1678-TIP3-H2-HT + 3800 72 5466 5467 # SOLV-1679-TIP3-OH2-OT SOLV-1679-TIP3-H1-HT + 3801 72 5466 5468 # SOLV-1679-TIP3-OH2-OT SOLV-1679-TIP3-H2-HT + 3802 72 5469 5470 # SOLV-1680-TIP3-OH2-OT SOLV-1680-TIP3-H1-HT + 3803 72 5469 5471 # SOLV-1680-TIP3-OH2-OT SOLV-1680-TIP3-H2-HT + 3804 72 5472 5473 # SOLV-1681-TIP3-OH2-OT SOLV-1681-TIP3-H1-HT + 3805 72 5472 5474 # SOLV-1681-TIP3-OH2-OT SOLV-1681-TIP3-H2-HT + 3806 72 5475 5476 # SOLV-1682-TIP3-OH2-OT SOLV-1682-TIP3-H1-HT + 3807 72 5475 5477 # SOLV-1682-TIP3-OH2-OT SOLV-1682-TIP3-H2-HT + 3808 72 5478 5479 # SOLV-1683-TIP3-OH2-OT SOLV-1683-TIP3-H1-HT + 3809 72 5478 5480 # SOLV-1683-TIP3-OH2-OT SOLV-1683-TIP3-H2-HT + 3810 72 5481 5482 # SOLV-1684-TIP3-OH2-OT SOLV-1684-TIP3-H1-HT + 3811 72 5481 5483 # SOLV-1684-TIP3-OH2-OT SOLV-1684-TIP3-H2-HT + 3812 72 5484 5485 # SOLV-1685-TIP3-OH2-OT SOLV-1685-TIP3-H1-HT + 3813 72 5484 5486 # SOLV-1685-TIP3-OH2-OT SOLV-1685-TIP3-H2-HT + 3814 72 5487 5488 # SOLV-1686-TIP3-OH2-OT SOLV-1686-TIP3-H1-HT + 3815 72 5487 5489 # SOLV-1686-TIP3-OH2-OT SOLV-1686-TIP3-H2-HT + 3816 72 5490 5491 # SOLV-1687-TIP3-OH2-OT SOLV-1687-TIP3-H1-HT + 3817 72 5490 5492 # SOLV-1687-TIP3-OH2-OT SOLV-1687-TIP3-H2-HT + 3818 72 5493 5494 # SOLV-1688-TIP3-OH2-OT SOLV-1688-TIP3-H1-HT + 3819 72 5493 5495 # SOLV-1688-TIP3-OH2-OT SOLV-1688-TIP3-H2-HT + 3820 72 5496 5497 # SOLV-1689-TIP3-OH2-OT SOLV-1689-TIP3-H1-HT + 3821 72 5496 5498 # SOLV-1689-TIP3-OH2-OT SOLV-1689-TIP3-H2-HT + 3822 72 5499 5500 # SOLV-1690-TIP3-OH2-OT SOLV-1690-TIP3-H1-HT + 3823 72 5499 5501 # SOLV-1690-TIP3-OH2-OT SOLV-1690-TIP3-H2-HT + 3824 72 5502 5503 # SOLV-1691-TIP3-OH2-OT SOLV-1691-TIP3-H1-HT + 3825 72 5502 5504 # SOLV-1691-TIP3-OH2-OT SOLV-1691-TIP3-H2-HT + 3826 72 5505 5506 # SOLV-1692-TIP3-OH2-OT SOLV-1692-TIP3-H1-HT + 3827 72 5505 5507 # SOLV-1692-TIP3-OH2-OT SOLV-1692-TIP3-H2-HT + 3828 72 5508 5509 # SOLV-1693-TIP3-OH2-OT SOLV-1693-TIP3-H1-HT + 3829 72 5508 5510 # SOLV-1693-TIP3-OH2-OT SOLV-1693-TIP3-H2-HT + 3830 72 5511 5512 # SOLV-1694-TIP3-OH2-OT SOLV-1694-TIP3-H1-HT + 3831 72 5511 5513 # SOLV-1694-TIP3-OH2-OT SOLV-1694-TIP3-H2-HT + 3832 72 5514 5515 # SOLV-1695-TIP3-OH2-OT SOLV-1695-TIP3-H1-HT + 3833 72 5514 5516 # SOLV-1695-TIP3-OH2-OT SOLV-1695-TIP3-H2-HT + 3834 72 5517 5518 # SOLV-1696-TIP3-OH2-OT SOLV-1696-TIP3-H1-HT + 3835 72 5517 5519 # SOLV-1696-TIP3-OH2-OT SOLV-1696-TIP3-H2-HT + 3836 72 5520 5521 # SOLV-1697-TIP3-OH2-OT SOLV-1697-TIP3-H1-HT + 3837 72 5520 5522 # SOLV-1697-TIP3-OH2-OT SOLV-1697-TIP3-H2-HT + 3838 72 5523 5524 # SOLV-1698-TIP3-OH2-OT SOLV-1698-TIP3-H1-HT + 3839 72 5523 5525 # SOLV-1698-TIP3-OH2-OT SOLV-1698-TIP3-H2-HT + 3840 72 5526 5527 # SOLV-1699-TIP3-OH2-OT SOLV-1699-TIP3-H1-HT + 3841 72 5526 5528 # SOLV-1699-TIP3-OH2-OT SOLV-1699-TIP3-H2-HT + 3842 72 5529 5530 # SOLV-1700-TIP3-OH2-OT SOLV-1700-TIP3-H1-HT + 3843 72 5529 5531 # SOLV-1700-TIP3-OH2-OT SOLV-1700-TIP3-H2-HT + 3844 72 5532 5533 # SOLV-1701-TIP3-OH2-OT SOLV-1701-TIP3-H1-HT + 3845 72 5532 5534 # SOLV-1701-TIP3-OH2-OT SOLV-1701-TIP3-H2-HT + 3846 72 5535 5536 # SOLV-1702-TIP3-OH2-OT SOLV-1702-TIP3-H1-HT + 3847 72 5535 5537 # SOLV-1702-TIP3-OH2-OT SOLV-1702-TIP3-H2-HT + 3848 72 5538 5539 # SOLV-1703-TIP3-OH2-OT SOLV-1703-TIP3-H1-HT + 3849 72 5538 5540 # SOLV-1703-TIP3-OH2-OT SOLV-1703-TIP3-H2-HT + 3850 72 5541 5542 # SOLV-1704-TIP3-OH2-OT SOLV-1704-TIP3-H1-HT + 3851 72 5541 5543 # SOLV-1704-TIP3-OH2-OT SOLV-1704-TIP3-H2-HT + 3852 72 5544 5545 # SOLV-1705-TIP3-OH2-OT SOLV-1705-TIP3-H1-HT + 3853 72 5544 5546 # SOLV-1705-TIP3-OH2-OT SOLV-1705-TIP3-H2-HT + 3854 72 5547 5548 # SOLV-1706-TIP3-OH2-OT SOLV-1706-TIP3-H1-HT + 3855 72 5547 5549 # SOLV-1706-TIP3-OH2-OT SOLV-1706-TIP3-H2-HT + 3856 72 5550 5551 # SOLV-1707-TIP3-OH2-OT SOLV-1707-TIP3-H1-HT + 3857 72 5550 5552 # SOLV-1707-TIP3-OH2-OT SOLV-1707-TIP3-H2-HT + 3858 72 5553 5554 # SOLV-1708-TIP3-OH2-OT SOLV-1708-TIP3-H1-HT + 3859 72 5553 5555 # SOLV-1708-TIP3-OH2-OT SOLV-1708-TIP3-H2-HT + 3860 72 5556 5557 # SOLV-1709-TIP3-OH2-OT SOLV-1709-TIP3-H1-HT + 3861 72 5556 5558 # SOLV-1709-TIP3-OH2-OT SOLV-1709-TIP3-H2-HT + 3862 72 5559 5560 # SOLV-1710-TIP3-OH2-OT SOLV-1710-TIP3-H1-HT + 3863 72 5559 5561 # SOLV-1710-TIP3-OH2-OT SOLV-1710-TIP3-H2-HT + 3864 72 5562 5563 # SOLV-1711-TIP3-OH2-OT SOLV-1711-TIP3-H1-HT + 3865 72 5562 5564 # SOLV-1711-TIP3-OH2-OT SOLV-1711-TIP3-H2-HT + 3866 72 5565 5566 # SOLV-1712-TIP3-OH2-OT SOLV-1712-TIP3-H1-HT + 3867 72 5565 5567 # SOLV-1712-TIP3-OH2-OT SOLV-1712-TIP3-H2-HT + 3868 72 5568 5569 # SOLV-1713-TIP3-OH2-OT SOLV-1713-TIP3-H1-HT + 3869 72 5568 5570 # SOLV-1713-TIP3-OH2-OT SOLV-1713-TIP3-H2-HT + 3870 72 5571 5572 # SOLV-1714-TIP3-OH2-OT SOLV-1714-TIP3-H1-HT + 3871 72 5571 5573 # SOLV-1714-TIP3-OH2-OT SOLV-1714-TIP3-H2-HT + 3872 72 5574 5575 # SOLV-1715-TIP3-OH2-OT SOLV-1715-TIP3-H1-HT + 3873 72 5574 5576 # SOLV-1715-TIP3-OH2-OT SOLV-1715-TIP3-H2-HT + 3874 72 5577 5578 # SOLV-1716-TIP3-OH2-OT SOLV-1716-TIP3-H1-HT + 3875 72 5577 5579 # SOLV-1716-TIP3-OH2-OT SOLV-1716-TIP3-H2-HT + 3876 72 5580 5581 # SOLV-1717-TIP3-OH2-OT SOLV-1717-TIP3-H1-HT + 3877 72 5580 5582 # SOLV-1717-TIP3-OH2-OT SOLV-1717-TIP3-H2-HT + 3878 72 5583 5584 # SOLV-1718-TIP3-OH2-OT SOLV-1718-TIP3-H1-HT + 3879 72 5583 5585 # SOLV-1718-TIP3-OH2-OT SOLV-1718-TIP3-H2-HT + 3880 72 5586 5587 # SOLV-1719-TIP3-OH2-OT SOLV-1719-TIP3-H1-HT + 3881 72 5586 5588 # SOLV-1719-TIP3-OH2-OT SOLV-1719-TIP3-H2-HT + 3882 72 5589 5590 # SOLV-1720-TIP3-OH2-OT SOLV-1720-TIP3-H1-HT + 3883 72 5589 5591 # SOLV-1720-TIP3-OH2-OT SOLV-1720-TIP3-H2-HT + 3884 72 5592 5593 # SOLV-1721-TIP3-OH2-OT SOLV-1721-TIP3-H1-HT + 3885 72 5592 5594 # SOLV-1721-TIP3-OH2-OT SOLV-1721-TIP3-H2-HT + 3886 72 5595 5596 # SOLV-1722-TIP3-OH2-OT SOLV-1722-TIP3-H1-HT + 3887 72 5595 5597 # SOLV-1722-TIP3-OH2-OT SOLV-1722-TIP3-H2-HT + 3888 72 5598 5599 # SOLV-1723-TIP3-OH2-OT SOLV-1723-TIP3-H1-HT + 3889 72 5598 5600 # SOLV-1723-TIP3-OH2-OT SOLV-1723-TIP3-H2-HT + 3890 72 5601 5602 # SOLV-1724-TIP3-OH2-OT SOLV-1724-TIP3-H1-HT + 3891 72 5601 5603 # SOLV-1724-TIP3-OH2-OT SOLV-1724-TIP3-H2-HT + 3892 72 5604 5605 # SOLV-1725-TIP3-OH2-OT SOLV-1725-TIP3-H1-HT + 3893 72 5604 5606 # SOLV-1725-TIP3-OH2-OT SOLV-1725-TIP3-H2-HT + 3894 72 5607 5608 # SOLV-1726-TIP3-OH2-OT SOLV-1726-TIP3-H1-HT + 3895 72 5607 5609 # SOLV-1726-TIP3-OH2-OT SOLV-1726-TIP3-H2-HT + 3896 72 5610 5611 # SOLV-1727-TIP3-OH2-OT SOLV-1727-TIP3-H1-HT + 3897 72 5610 5612 # SOLV-1727-TIP3-OH2-OT SOLV-1727-TIP3-H2-HT + 3898 72 5613 5614 # SOLV-1728-TIP3-OH2-OT SOLV-1728-TIP3-H1-HT + 3899 72 5613 5615 # SOLV-1728-TIP3-OH2-OT SOLV-1728-TIP3-H2-HT + 3900 72 5616 5617 # SOLV-1729-TIP3-OH2-OT SOLV-1729-TIP3-H1-HT + 3901 72 5616 5618 # SOLV-1729-TIP3-OH2-OT SOLV-1729-TIP3-H2-HT + 3902 72 5619 5620 # SOLV-1730-TIP3-OH2-OT SOLV-1730-TIP3-H1-HT + 3903 72 5619 5621 # SOLV-1730-TIP3-OH2-OT SOLV-1730-TIP3-H2-HT + 3904 72 5622 5623 # SOLV-1731-TIP3-OH2-OT SOLV-1731-TIP3-H1-HT + 3905 72 5622 5624 # SOLV-1731-TIP3-OH2-OT SOLV-1731-TIP3-H2-HT + 3906 72 5625 5626 # SOLV-1732-TIP3-OH2-OT SOLV-1732-TIP3-H1-HT + 3907 72 5625 5627 # SOLV-1732-TIP3-OH2-OT SOLV-1732-TIP3-H2-HT + 3908 72 5628 5629 # SOLV-1733-TIP3-OH2-OT SOLV-1733-TIP3-H1-HT + 3909 72 5628 5630 # SOLV-1733-TIP3-OH2-OT SOLV-1733-TIP3-H2-HT + 3910 72 5631 5632 # SOLV-1734-TIP3-OH2-OT SOLV-1734-TIP3-H1-HT + 3911 72 5631 5633 # SOLV-1734-TIP3-OH2-OT SOLV-1734-TIP3-H2-HT + 3912 72 5634 5635 # SOLV-1735-TIP3-OH2-OT SOLV-1735-TIP3-H1-HT + 3913 72 5634 5636 # SOLV-1735-TIP3-OH2-OT SOLV-1735-TIP3-H2-HT + 3914 72 5637 5638 # SOLV-1736-TIP3-OH2-OT SOLV-1736-TIP3-H1-HT + 3915 72 5637 5639 # SOLV-1736-TIP3-OH2-OT SOLV-1736-TIP3-H2-HT + 3916 72 5640 5641 # SOLV-1737-TIP3-OH2-OT SOLV-1737-TIP3-H1-HT + 3917 72 5640 5642 # SOLV-1737-TIP3-OH2-OT SOLV-1737-TIP3-H2-HT + 3918 72 5643 5644 # SOLV-1738-TIP3-OH2-OT SOLV-1738-TIP3-H1-HT + 3919 72 5643 5645 # SOLV-1738-TIP3-OH2-OT SOLV-1738-TIP3-H2-HT + 3920 72 5646 5647 # SOLV-1739-TIP3-OH2-OT SOLV-1739-TIP3-H1-HT + 3921 72 5646 5648 # SOLV-1739-TIP3-OH2-OT SOLV-1739-TIP3-H2-HT + 3922 72 5649 5650 # SOLV-1740-TIP3-OH2-OT SOLV-1740-TIP3-H1-HT + 3923 72 5649 5651 # SOLV-1740-TIP3-OH2-OT SOLV-1740-TIP3-H2-HT + 3924 72 5652 5653 # SOLV-1741-TIP3-OH2-OT SOLV-1741-TIP3-H1-HT + 3925 72 5652 5654 # SOLV-1741-TIP3-OH2-OT SOLV-1741-TIP3-H2-HT + 3926 72 5655 5656 # SOLV-1742-TIP3-OH2-OT SOLV-1742-TIP3-H1-HT + 3927 72 5655 5657 # SOLV-1742-TIP3-OH2-OT SOLV-1742-TIP3-H2-HT + 3928 72 5658 5659 # SOLV-1743-TIP3-OH2-OT SOLV-1743-TIP3-H1-HT + 3929 72 5658 5660 # SOLV-1743-TIP3-OH2-OT SOLV-1743-TIP3-H2-HT + 3930 72 5661 5662 # SOLV-1744-TIP3-OH2-OT SOLV-1744-TIP3-H1-HT + 3931 72 5661 5663 # SOLV-1744-TIP3-OH2-OT SOLV-1744-TIP3-H2-HT + 3932 72 5664 5665 # SOLV-1745-TIP3-OH2-OT SOLV-1745-TIP3-H1-HT + 3933 72 5664 5666 # SOLV-1745-TIP3-OH2-OT SOLV-1745-TIP3-H2-HT + 3934 72 5667 5668 # SOLV-1746-TIP3-OH2-OT SOLV-1746-TIP3-H1-HT + 3935 72 5667 5669 # SOLV-1746-TIP3-OH2-OT SOLV-1746-TIP3-H2-HT + 3936 72 5670 5671 # SOLV-1747-TIP3-OH2-OT SOLV-1747-TIP3-H1-HT + 3937 72 5670 5672 # SOLV-1747-TIP3-OH2-OT SOLV-1747-TIP3-H2-HT + 3938 72 5673 5674 # SOLV-1748-TIP3-OH2-OT SOLV-1748-TIP3-H1-HT + 3939 72 5673 5675 # SOLV-1748-TIP3-OH2-OT SOLV-1748-TIP3-H2-HT + 3940 72 5676 5677 # SOLV-1749-TIP3-OH2-OT SOLV-1749-TIP3-H1-HT + 3941 72 5676 5678 # SOLV-1749-TIP3-OH2-OT SOLV-1749-TIP3-H2-HT + 3942 72 5679 5680 # SOLV-1750-TIP3-OH2-OT SOLV-1750-TIP3-H1-HT + 3943 72 5679 5681 # SOLV-1750-TIP3-OH2-OT SOLV-1750-TIP3-H2-HT + 3944 72 5682 5683 # SOLV-1751-TIP3-OH2-OT SOLV-1751-TIP3-H1-HT + 3945 72 5682 5684 # SOLV-1751-TIP3-OH2-OT SOLV-1751-TIP3-H2-HT + 3946 72 5685 5686 # SOLV-1752-TIP3-OH2-OT SOLV-1752-TIP3-H1-HT + 3947 72 5685 5687 # SOLV-1752-TIP3-OH2-OT SOLV-1752-TIP3-H2-HT + 3948 72 5688 5689 # SOLV-1753-TIP3-OH2-OT SOLV-1753-TIP3-H1-HT + 3949 72 5688 5690 # SOLV-1753-TIP3-OH2-OT SOLV-1753-TIP3-H2-HT + 3950 72 5691 5692 # SOLV-1754-TIP3-OH2-OT SOLV-1754-TIP3-H1-HT + 3951 72 5691 5693 # SOLV-1754-TIP3-OH2-OT SOLV-1754-TIP3-H2-HT + 3952 72 5694 5695 # SOLV-1755-TIP3-OH2-OT SOLV-1755-TIP3-H1-HT + 3953 72 5694 5696 # SOLV-1755-TIP3-OH2-OT SOLV-1755-TIP3-H2-HT + 3954 72 5697 5698 # SOLV-1756-TIP3-OH2-OT SOLV-1756-TIP3-H1-HT + 3955 72 5697 5699 # SOLV-1756-TIP3-OH2-OT SOLV-1756-TIP3-H2-HT + 3956 72 5700 5701 # SOLV-1757-TIP3-OH2-OT SOLV-1757-TIP3-H1-HT + 3957 72 5700 5702 # SOLV-1757-TIP3-OH2-OT SOLV-1757-TIP3-H2-HT + 3958 72 5703 5704 # SOLV-1758-TIP3-OH2-OT SOLV-1758-TIP3-H1-HT + 3959 72 5703 5705 # SOLV-1758-TIP3-OH2-OT SOLV-1758-TIP3-H2-HT + 3960 72 5706 5707 # SOLV-1759-TIP3-OH2-OT SOLV-1759-TIP3-H1-HT + 3961 72 5706 5708 # SOLV-1759-TIP3-OH2-OT SOLV-1759-TIP3-H2-HT + 3962 72 5709 5710 # SOLV-1760-TIP3-OH2-OT SOLV-1760-TIP3-H1-HT + 3963 72 5709 5711 # SOLV-1760-TIP3-OH2-OT SOLV-1760-TIP3-H2-HT + 3964 72 5712 5713 # SOLV-1761-TIP3-OH2-OT SOLV-1761-TIP3-H1-HT + 3965 72 5712 5714 # SOLV-1761-TIP3-OH2-OT SOLV-1761-TIP3-H2-HT + 3966 72 5715 5716 # SOLV-1762-TIP3-OH2-OT SOLV-1762-TIP3-H1-HT + 3967 72 5715 5717 # SOLV-1762-TIP3-OH2-OT SOLV-1762-TIP3-H2-HT + 3968 72 5718 5719 # SOLV-1763-TIP3-OH2-OT SOLV-1763-TIP3-H1-HT + 3969 72 5718 5720 # SOLV-1763-TIP3-OH2-OT SOLV-1763-TIP3-H2-HT + 3970 72 5721 5722 # SOLV-1764-TIP3-OH2-OT SOLV-1764-TIP3-H1-HT + 3971 72 5721 5723 # SOLV-1764-TIP3-OH2-OT SOLV-1764-TIP3-H2-HT + 3972 72 5724 5725 # SOLV-1765-TIP3-OH2-OT SOLV-1765-TIP3-H1-HT + 3973 72 5724 5726 # SOLV-1765-TIP3-OH2-OT SOLV-1765-TIP3-H2-HT + 3974 72 5727 5728 # SOLV-1766-TIP3-OH2-OT SOLV-1766-TIP3-H1-HT + 3975 72 5727 5729 # SOLV-1766-TIP3-OH2-OT SOLV-1766-TIP3-H2-HT + 3976 72 5730 5731 # SOLV-1767-TIP3-OH2-OT SOLV-1767-TIP3-H1-HT + 3977 72 5730 5732 # SOLV-1767-TIP3-OH2-OT SOLV-1767-TIP3-H2-HT + 3978 72 5733 5734 # SOLV-1768-TIP3-OH2-OT SOLV-1768-TIP3-H1-HT + 3979 72 5733 5735 # SOLV-1768-TIP3-OH2-OT SOLV-1768-TIP3-H2-HT + 3980 72 5736 5737 # SOLV-1769-TIP3-OH2-OT SOLV-1769-TIP3-H1-HT + 3981 72 5736 5738 # SOLV-1769-TIP3-OH2-OT SOLV-1769-TIP3-H2-HT + 3982 72 5739 5740 # SOLV-1770-TIP3-OH2-OT SOLV-1770-TIP3-H1-HT + 3983 72 5739 5741 # SOLV-1770-TIP3-OH2-OT SOLV-1770-TIP3-H2-HT + 3984 72 5742 5743 # SOLV-1771-TIP3-OH2-OT SOLV-1771-TIP3-H1-HT + 3985 72 5742 5744 # SOLV-1771-TIP3-OH2-OT SOLV-1771-TIP3-H2-HT + 3986 72 5745 5746 # SOLV-1772-TIP3-OH2-OT SOLV-1772-TIP3-H1-HT + 3987 72 5745 5747 # SOLV-1772-TIP3-OH2-OT SOLV-1772-TIP3-H2-HT + 3988 72 5748 5749 # SOLV-1773-TIP3-OH2-OT SOLV-1773-TIP3-H1-HT + 3989 72 5748 5750 # SOLV-1773-TIP3-OH2-OT SOLV-1773-TIP3-H2-HT + 3990 72 5751 5752 # SOLV-1774-TIP3-OH2-OT SOLV-1774-TIP3-H1-HT + 3991 72 5751 5753 # SOLV-1774-TIP3-OH2-OT SOLV-1774-TIP3-H2-HT + 3992 72 5754 5755 # SOLV-1775-TIP3-OH2-OT SOLV-1775-TIP3-H1-HT + 3993 72 5754 5756 # SOLV-1775-TIP3-OH2-OT SOLV-1775-TIP3-H2-HT + 3994 72 5757 5758 # SOLV-1776-TIP3-OH2-OT SOLV-1776-TIP3-H1-HT + 3995 72 5757 5759 # SOLV-1776-TIP3-OH2-OT SOLV-1776-TIP3-H2-HT + 3996 72 5760 5761 # SOLV-1777-TIP3-OH2-OT SOLV-1777-TIP3-H1-HT + 3997 72 5760 5762 # SOLV-1777-TIP3-OH2-OT SOLV-1777-TIP3-H2-HT + 3998 72 5763 5764 # SOLV-1778-TIP3-OH2-OT SOLV-1778-TIP3-H1-HT + 3999 72 5763 5765 # SOLV-1778-TIP3-OH2-OT SOLV-1778-TIP3-H2-HT + 4000 72 5766 5767 # SOLV-1779-TIP3-OH2-OT SOLV-1779-TIP3-H1-HT + 4001 72 5766 5768 # SOLV-1779-TIP3-OH2-OT SOLV-1779-TIP3-H2-HT + 4002 72 5769 5770 # SOLV-1780-TIP3-OH2-OT SOLV-1780-TIP3-H1-HT + 4003 72 5769 5771 # SOLV-1780-TIP3-OH2-OT SOLV-1780-TIP3-H2-HT + 4004 72 5772 5773 # SOLV-1781-TIP3-OH2-OT SOLV-1781-TIP3-H1-HT + 4005 72 5772 5774 # SOLV-1781-TIP3-OH2-OT SOLV-1781-TIP3-H2-HT + 4006 72 5775 5776 # SOLV-1782-TIP3-OH2-OT SOLV-1782-TIP3-H1-HT + 4007 72 5775 5777 # SOLV-1782-TIP3-OH2-OT SOLV-1782-TIP3-H2-HT + 4008 72 5778 5779 # SOLV-1783-TIP3-OH2-OT SOLV-1783-TIP3-H1-HT + 4009 72 5778 5780 # SOLV-1783-TIP3-OH2-OT SOLV-1783-TIP3-H2-HT + 4010 72 5781 5782 # SOLV-1784-TIP3-OH2-OT SOLV-1784-TIP3-H1-HT + 4011 72 5781 5783 # SOLV-1784-TIP3-OH2-OT SOLV-1784-TIP3-H2-HT + 4012 72 5784 5785 # SOLV-1785-TIP3-OH2-OT SOLV-1785-TIP3-H1-HT + 4013 72 5784 5786 # SOLV-1785-TIP3-OH2-OT SOLV-1785-TIP3-H2-HT + 4014 72 5787 5788 # SOLV-1786-TIP3-OH2-OT SOLV-1786-TIP3-H1-HT + 4015 72 5787 5789 # SOLV-1786-TIP3-OH2-OT SOLV-1786-TIP3-H2-HT + 4016 72 5790 5791 # SOLV-1787-TIP3-OH2-OT SOLV-1787-TIP3-H1-HT + 4017 72 5790 5792 # SOLV-1787-TIP3-OH2-OT SOLV-1787-TIP3-H2-HT + 4018 72 5793 5794 # SOLV-1788-TIP3-OH2-OT SOLV-1788-TIP3-H1-HT + 4019 72 5793 5795 # SOLV-1788-TIP3-OH2-OT SOLV-1788-TIP3-H2-HT + 4020 72 5796 5797 # SOLV-1789-TIP3-OH2-OT SOLV-1789-TIP3-H1-HT + 4021 72 5796 5798 # SOLV-1789-TIP3-OH2-OT SOLV-1789-TIP3-H2-HT + 4022 72 5799 5800 # SOLV-1790-TIP3-OH2-OT SOLV-1790-TIP3-H1-HT + 4023 72 5799 5801 # SOLV-1790-TIP3-OH2-OT SOLV-1790-TIP3-H2-HT + 4024 72 5802 5803 # SOLV-1791-TIP3-OH2-OT SOLV-1791-TIP3-H1-HT + 4025 72 5802 5804 # SOLV-1791-TIP3-OH2-OT SOLV-1791-TIP3-H2-HT + 4026 72 5805 5806 # SOLV-1792-TIP3-OH2-OT SOLV-1792-TIP3-H1-HT + 4027 72 5805 5807 # SOLV-1792-TIP3-OH2-OT SOLV-1792-TIP3-H2-HT + 4028 72 5808 5809 # SOLV-1793-TIP3-OH2-OT SOLV-1793-TIP3-H1-HT + 4029 72 5808 5810 # SOLV-1793-TIP3-OH2-OT SOLV-1793-TIP3-H2-HT + 4030 72 5811 5812 # SOLV-1794-TIP3-OH2-OT SOLV-1794-TIP3-H1-HT + 4031 72 5811 5813 # SOLV-1794-TIP3-OH2-OT SOLV-1794-TIP3-H2-HT + 4032 72 5814 5815 # SOLV-1795-TIP3-OH2-OT SOLV-1795-TIP3-H1-HT + 4033 72 5814 5816 # SOLV-1795-TIP3-OH2-OT SOLV-1795-TIP3-H2-HT + 4034 72 5817 5818 # SOLV-1796-TIP3-OH2-OT SOLV-1796-TIP3-H1-HT + 4035 72 5817 5819 # SOLV-1796-TIP3-OH2-OT SOLV-1796-TIP3-H2-HT + 4036 72 5820 5821 # SOLV-1797-TIP3-OH2-OT SOLV-1797-TIP3-H1-HT + 4037 72 5820 5822 # SOLV-1797-TIP3-OH2-OT SOLV-1797-TIP3-H2-HT + 4038 72 5823 5824 # SOLV-1798-TIP3-OH2-OT SOLV-1798-TIP3-H1-HT + 4039 72 5823 5825 # SOLV-1798-TIP3-OH2-OT SOLV-1798-TIP3-H2-HT + 4040 72 5826 5827 # SOLV-1799-TIP3-OH2-OT SOLV-1799-TIP3-H1-HT + 4041 72 5826 5828 # SOLV-1799-TIP3-OH2-OT SOLV-1799-TIP3-H2-HT + 4042 72 5829 5830 # SOLV-1800-TIP3-OH2-OT SOLV-1800-TIP3-H1-HT + 4043 72 5829 5831 # SOLV-1800-TIP3-OH2-OT SOLV-1800-TIP3-H2-HT + 4044 72 5832 5833 # SOLV-1801-TIP3-OH2-OT SOLV-1801-TIP3-H1-HT + 4045 72 5832 5834 # SOLV-1801-TIP3-OH2-OT SOLV-1801-TIP3-H2-HT + 4046 72 5835 5836 # SOLV-1802-TIP3-OH2-OT SOLV-1802-TIP3-H1-HT + 4047 72 5835 5837 # SOLV-1802-TIP3-OH2-OT SOLV-1802-TIP3-H2-HT + 4048 72 5838 5839 # SOLV-1803-TIP3-OH2-OT SOLV-1803-TIP3-H1-HT + 4049 72 5838 5840 # SOLV-1803-TIP3-OH2-OT SOLV-1803-TIP3-H2-HT + 4050 72 5841 5842 # SOLV-1804-TIP3-OH2-OT SOLV-1804-TIP3-H1-HT + 4051 72 5841 5843 # SOLV-1804-TIP3-OH2-OT SOLV-1804-TIP3-H2-HT + 4052 72 5844 5845 # SOLV-1805-TIP3-OH2-OT SOLV-1805-TIP3-H1-HT + 4053 72 5844 5846 # SOLV-1805-TIP3-OH2-OT SOLV-1805-TIP3-H2-HT + 4054 72 5847 5848 # SOLV-1806-TIP3-OH2-OT SOLV-1806-TIP3-H1-HT + 4055 72 5847 5849 # SOLV-1806-TIP3-OH2-OT SOLV-1806-TIP3-H2-HT + 4056 72 5850 5851 # SOLV-1807-TIP3-OH2-OT SOLV-1807-TIP3-H1-HT + 4057 72 5850 5852 # SOLV-1807-TIP3-OH2-OT SOLV-1807-TIP3-H2-HT + 4058 72 5853 5854 # SOLV-1808-TIP3-OH2-OT SOLV-1808-TIP3-H1-HT + 4059 72 5853 5855 # SOLV-1808-TIP3-OH2-OT SOLV-1808-TIP3-H2-HT + 4060 72 5856 5857 # SOLV-1809-TIP3-OH2-OT SOLV-1809-TIP3-H1-HT + 4061 72 5856 5858 # SOLV-1809-TIP3-OH2-OT SOLV-1809-TIP3-H2-HT + 4062 72 5859 5860 # SOLV-1810-TIP3-OH2-OT SOLV-1810-TIP3-H1-HT + 4063 72 5859 5861 # SOLV-1810-TIP3-OH2-OT SOLV-1810-TIP3-H2-HT + 4064 72 5862 5863 # SOLV-1811-TIP3-OH2-OT SOLV-1811-TIP3-H1-HT + 4065 72 5862 5864 # SOLV-1811-TIP3-OH2-OT SOLV-1811-TIP3-H2-HT + 4066 72 5865 5866 # SOLV-1812-TIP3-OH2-OT SOLV-1812-TIP3-H1-HT + 4067 72 5865 5867 # SOLV-1812-TIP3-OH2-OT SOLV-1812-TIP3-H2-HT + 4068 72 5868 5869 # SOLV-1813-TIP3-OH2-OT SOLV-1813-TIP3-H1-HT + 4069 72 5868 5870 # SOLV-1813-TIP3-OH2-OT SOLV-1813-TIP3-H2-HT + 4070 72 5871 5872 # SOLV-1814-TIP3-OH2-OT SOLV-1814-TIP3-H1-HT + 4071 72 5871 5873 # SOLV-1814-TIP3-OH2-OT SOLV-1814-TIP3-H2-HT + 4072 72 5874 5875 # SOLV-1815-TIP3-OH2-OT SOLV-1815-TIP3-H1-HT + 4073 72 5874 5876 # SOLV-1815-TIP3-OH2-OT SOLV-1815-TIP3-H2-HT + 4074 72 5877 5878 # SOLV-1816-TIP3-OH2-OT SOLV-1816-TIP3-H1-HT + 4075 72 5877 5879 # SOLV-1816-TIP3-OH2-OT SOLV-1816-TIP3-H2-HT + 4076 72 5880 5881 # SOLV-1817-TIP3-OH2-OT SOLV-1817-TIP3-H1-HT + 4077 72 5880 5882 # SOLV-1817-TIP3-OH2-OT SOLV-1817-TIP3-H2-HT + 4078 72 5883 5884 # SOLV-1818-TIP3-OH2-OT SOLV-1818-TIP3-H1-HT + 4079 72 5883 5885 # SOLV-1818-TIP3-OH2-OT SOLV-1818-TIP3-H2-HT + 4080 72 5886 5887 # SOLV-1819-TIP3-OH2-OT SOLV-1819-TIP3-H1-HT + 4081 72 5886 5888 # SOLV-1819-TIP3-OH2-OT SOLV-1819-TIP3-H2-HT + 4082 72 5889 5890 # SOLV-1820-TIP3-OH2-OT SOLV-1820-TIP3-H1-HT + 4083 72 5889 5891 # SOLV-1820-TIP3-OH2-OT SOLV-1820-TIP3-H2-HT + 4084 72 5892 5893 # SOLV-1821-TIP3-OH2-OT SOLV-1821-TIP3-H1-HT + 4085 72 5892 5894 # SOLV-1821-TIP3-OH2-OT SOLV-1821-TIP3-H2-HT + 4086 72 5895 5896 # SOLV-1822-TIP3-OH2-OT SOLV-1822-TIP3-H1-HT + 4087 72 5895 5897 # SOLV-1822-TIP3-OH2-OT SOLV-1822-TIP3-H2-HT + 4088 72 5898 5899 # SOLV-1823-TIP3-OH2-OT SOLV-1823-TIP3-H1-HT + 4089 72 5898 5900 # SOLV-1823-TIP3-OH2-OT SOLV-1823-TIP3-H2-HT + 4090 72 5901 5902 # SOLV-1824-TIP3-OH2-OT SOLV-1824-TIP3-H1-HT + 4091 72 5901 5903 # SOLV-1824-TIP3-OH2-OT SOLV-1824-TIP3-H2-HT + 4092 72 5904 5905 # SOLV-1825-TIP3-OH2-OT SOLV-1825-TIP3-H1-HT + 4093 72 5904 5906 # SOLV-1825-TIP3-OH2-OT SOLV-1825-TIP3-H2-HT + 4094 72 5907 5908 # SOLV-1826-TIP3-OH2-OT SOLV-1826-TIP3-H1-HT + 4095 72 5907 5909 # SOLV-1826-TIP3-OH2-OT SOLV-1826-TIP3-H2-HT + 4096 72 5910 5911 # SOLV-1827-TIP3-OH2-OT SOLV-1827-TIP3-H1-HT + 4097 72 5910 5912 # SOLV-1827-TIP3-OH2-OT SOLV-1827-TIP3-H2-HT + 4098 72 5913 5914 # SOLV-1828-TIP3-OH2-OT SOLV-1828-TIP3-H1-HT + 4099 72 5913 5915 # SOLV-1828-TIP3-OH2-OT SOLV-1828-TIP3-H2-HT + 4100 72 5916 5917 # SOLV-1829-TIP3-OH2-OT SOLV-1829-TIP3-H1-HT + 4101 72 5916 5918 # SOLV-1829-TIP3-OH2-OT SOLV-1829-TIP3-H2-HT + 4102 72 5919 5920 # SOLV-1830-TIP3-OH2-OT SOLV-1830-TIP3-H1-HT + 4103 72 5919 5921 # SOLV-1830-TIP3-OH2-OT SOLV-1830-TIP3-H2-HT + 4104 72 5922 5923 # SOLV-1831-TIP3-OH2-OT SOLV-1831-TIP3-H1-HT + 4105 72 5922 5924 # SOLV-1831-TIP3-OH2-OT SOLV-1831-TIP3-H2-HT + 4106 72 5925 5926 # SOLV-1832-TIP3-OH2-OT SOLV-1832-TIP3-H1-HT + 4107 72 5925 5927 # SOLV-1832-TIP3-OH2-OT SOLV-1832-TIP3-H2-HT + 4108 72 5928 5929 # SOLV-1833-TIP3-OH2-OT SOLV-1833-TIP3-H1-HT + 4109 72 5928 5930 # SOLV-1833-TIP3-OH2-OT SOLV-1833-TIP3-H2-HT + 4110 72 5931 5932 # SOLV-1834-TIP3-OH2-OT SOLV-1834-TIP3-H1-HT + 4111 72 5931 5933 # SOLV-1834-TIP3-OH2-OT SOLV-1834-TIP3-H2-HT + 4112 72 5934 5935 # SOLV-1835-TIP3-OH2-OT SOLV-1835-TIP3-H1-HT + 4113 72 5934 5936 # SOLV-1835-TIP3-OH2-OT SOLV-1835-TIP3-H2-HT + 4114 72 5937 5938 # SOLV-1836-TIP3-OH2-OT SOLV-1836-TIP3-H1-HT + 4115 72 5937 5939 # SOLV-1836-TIP3-OH2-OT SOLV-1836-TIP3-H2-HT + 4116 72 5940 5941 # SOLV-1837-TIP3-OH2-OT SOLV-1837-TIP3-H1-HT + 4117 72 5940 5942 # SOLV-1837-TIP3-OH2-OT SOLV-1837-TIP3-H2-HT + 4118 72 5943 5944 # SOLV-1838-TIP3-OH2-OT SOLV-1838-TIP3-H1-HT + 4119 72 5943 5945 # SOLV-1838-TIP3-OH2-OT SOLV-1838-TIP3-H2-HT + 4120 72 5946 5947 # SOLV-1839-TIP3-OH2-OT SOLV-1839-TIP3-H1-HT + 4121 72 5946 5948 # SOLV-1839-TIP3-OH2-OT SOLV-1839-TIP3-H2-HT + 4122 72 5949 5950 # SOLV-1840-TIP3-OH2-OT SOLV-1840-TIP3-H1-HT + 4123 72 5949 5951 # SOLV-1840-TIP3-OH2-OT SOLV-1840-TIP3-H2-HT + 4124 72 5952 5953 # SOLV-1841-TIP3-OH2-OT SOLV-1841-TIP3-H1-HT + 4125 72 5952 5954 # SOLV-1841-TIP3-OH2-OT SOLV-1841-TIP3-H2-HT + 4126 72 5955 5956 # SOLV-1842-TIP3-OH2-OT SOLV-1842-TIP3-H1-HT + 4127 72 5955 5957 # SOLV-1842-TIP3-OH2-OT SOLV-1842-TIP3-H2-HT + 4128 72 5958 5959 # SOLV-1843-TIP3-OH2-OT SOLV-1843-TIP3-H1-HT + 4129 72 5958 5960 # SOLV-1843-TIP3-OH2-OT SOLV-1843-TIP3-H2-HT + 4130 72 5961 5962 # SOLV-1844-TIP3-OH2-OT SOLV-1844-TIP3-H1-HT + 4131 72 5961 5963 # SOLV-1844-TIP3-OH2-OT SOLV-1844-TIP3-H2-HT + 4132 72 5964 5965 # SOLV-1845-TIP3-OH2-OT SOLV-1845-TIP3-H1-HT + 4133 72 5964 5966 # SOLV-1845-TIP3-OH2-OT SOLV-1845-TIP3-H2-HT + 4134 72 5967 5968 # SOLV-1846-TIP3-OH2-OT SOLV-1846-TIP3-H1-HT + 4135 72 5967 5969 # SOLV-1846-TIP3-OH2-OT SOLV-1846-TIP3-H2-HT + 4136 72 5970 5971 # SOLV-1847-TIP3-OH2-OT SOLV-1847-TIP3-H1-HT + 4137 72 5970 5972 # SOLV-1847-TIP3-OH2-OT SOLV-1847-TIP3-H2-HT + 4138 72 5973 5974 # SOLV-1848-TIP3-OH2-OT SOLV-1848-TIP3-H1-HT + 4139 72 5973 5975 # SOLV-1848-TIP3-OH2-OT SOLV-1848-TIP3-H2-HT + 4140 72 5976 5977 # SOLV-1849-TIP3-OH2-OT SOLV-1849-TIP3-H1-HT + 4141 72 5976 5978 # SOLV-1849-TIP3-OH2-OT SOLV-1849-TIP3-H2-HT + 4142 72 5979 5980 # SOLV-1850-TIP3-OH2-OT SOLV-1850-TIP3-H1-HT + 4143 72 5979 5981 # SOLV-1850-TIP3-OH2-OT SOLV-1850-TIP3-H2-HT + 4144 72 5982 5983 # SOLV-1851-TIP3-OH2-OT SOLV-1851-TIP3-H1-HT + 4145 72 5982 5984 # SOLV-1851-TIP3-OH2-OT SOLV-1851-TIP3-H2-HT + 4146 72 5985 5986 # SOLV-1852-TIP3-OH2-OT SOLV-1852-TIP3-H1-HT + 4147 72 5985 5987 # SOLV-1852-TIP3-OH2-OT SOLV-1852-TIP3-H2-HT + 4148 72 5988 5989 # SOLV-1853-TIP3-OH2-OT SOLV-1853-TIP3-H1-HT + 4149 72 5988 5990 # SOLV-1853-TIP3-OH2-OT SOLV-1853-TIP3-H2-HT + 4150 72 5991 5992 # SOLV-1854-TIP3-OH2-OT SOLV-1854-TIP3-H1-HT + 4151 72 5991 5993 # SOLV-1854-TIP3-OH2-OT SOLV-1854-TIP3-H2-HT + 4152 72 5994 5995 # SOLV-1855-TIP3-OH2-OT SOLV-1855-TIP3-H1-HT + 4153 72 5994 5996 # SOLV-1855-TIP3-OH2-OT SOLV-1855-TIP3-H2-HT + 4154 72 5997 5998 # SOLV-1856-TIP3-OH2-OT SOLV-1856-TIP3-H1-HT + 4155 72 5997 5999 # SOLV-1856-TIP3-OH2-OT SOLV-1856-TIP3-H2-HT + 4156 72 6000 6001 # SOLV-1857-TIP3-OH2-OT SOLV-1857-TIP3-H1-HT + 4157 72 6000 6002 # SOLV-1857-TIP3-OH2-OT SOLV-1857-TIP3-H2-HT + 4158 72 6003 6004 # SOLV-1858-TIP3-OH2-OT SOLV-1858-TIP3-H1-HT + 4159 72 6003 6005 # SOLV-1858-TIP3-OH2-OT SOLV-1858-TIP3-H2-HT + 4160 72 6006 6007 # SOLV-1859-TIP3-OH2-OT SOLV-1859-TIP3-H1-HT + 4161 72 6006 6008 # SOLV-1859-TIP3-OH2-OT SOLV-1859-TIP3-H2-HT + 4162 72 6009 6010 # SOLV-1860-TIP3-OH2-OT SOLV-1860-TIP3-H1-HT + 4163 72 6009 6011 # SOLV-1860-TIP3-OH2-OT SOLV-1860-TIP3-H2-HT + 4164 72 6012 6013 # SOLV-1861-TIP3-OH2-OT SOLV-1861-TIP3-H1-HT + 4165 72 6012 6014 # SOLV-1861-TIP3-OH2-OT SOLV-1861-TIP3-H2-HT + 4166 72 6015 6016 # SOLV-1862-TIP3-OH2-OT SOLV-1862-TIP3-H1-HT + 4167 72 6015 6017 # SOLV-1862-TIP3-OH2-OT SOLV-1862-TIP3-H2-HT + 4168 72 6018 6019 # SOLV-1863-TIP3-OH2-OT SOLV-1863-TIP3-H1-HT + 4169 72 6018 6020 # SOLV-1863-TIP3-OH2-OT SOLV-1863-TIP3-H2-HT + 4170 72 6021 6022 # SOLV-1864-TIP3-OH2-OT SOLV-1864-TIP3-H1-HT + 4171 72 6021 6023 # SOLV-1864-TIP3-OH2-OT SOLV-1864-TIP3-H2-HT + 4172 72 6024 6025 # SOLV-1865-TIP3-OH2-OT SOLV-1865-TIP3-H1-HT + 4173 72 6024 6026 # SOLV-1865-TIP3-OH2-OT SOLV-1865-TIP3-H2-HT + 4174 72 6027 6028 # SOLV-1866-TIP3-OH2-OT SOLV-1866-TIP3-H1-HT + 4175 72 6027 6029 # SOLV-1866-TIP3-OH2-OT SOLV-1866-TIP3-H2-HT + 4176 72 6030 6031 # SOLV-1867-TIP3-OH2-OT SOLV-1867-TIP3-H1-HT + 4177 72 6030 6032 # SOLV-1867-TIP3-OH2-OT SOLV-1867-TIP3-H2-HT + 4178 72 6033 6034 # SOLV-1868-TIP3-OH2-OT SOLV-1868-TIP3-H1-HT + 4179 72 6033 6035 # SOLV-1868-TIP3-OH2-OT SOLV-1868-TIP3-H2-HT + 4180 72 6036 6037 # SOLV-1869-TIP3-OH2-OT SOLV-1869-TIP3-H1-HT + 4181 72 6036 6038 # SOLV-1869-TIP3-OH2-OT SOLV-1869-TIP3-H2-HT + 4182 72 6039 6040 # SOLV-1870-TIP3-OH2-OT SOLV-1870-TIP3-H1-HT + 4183 72 6039 6041 # SOLV-1870-TIP3-OH2-OT SOLV-1870-TIP3-H2-HT + 4184 72 6042 6043 # SOLV-1871-TIP3-OH2-OT SOLV-1871-TIP3-H1-HT + 4185 72 6042 6044 # SOLV-1871-TIP3-OH2-OT SOLV-1871-TIP3-H2-HT + 4186 72 6045 6046 # SOLV-1872-TIP3-OH2-OT SOLV-1872-TIP3-H1-HT + 4187 72 6045 6047 # SOLV-1872-TIP3-OH2-OT SOLV-1872-TIP3-H2-HT + 4188 72 6048 6049 # SOLV-1873-TIP3-OH2-OT SOLV-1873-TIP3-H1-HT + 4189 72 6048 6050 # SOLV-1873-TIP3-OH2-OT SOLV-1873-TIP3-H2-HT + 4190 72 6051 6052 # SOLV-1874-TIP3-OH2-OT SOLV-1874-TIP3-H1-HT + 4191 72 6051 6053 # SOLV-1874-TIP3-OH2-OT SOLV-1874-TIP3-H2-HT + 4192 72 6054 6055 # SOLV-1875-TIP3-OH2-OT SOLV-1875-TIP3-H1-HT + 4193 72 6054 6056 # SOLV-1875-TIP3-OH2-OT SOLV-1875-TIP3-H2-HT + 4194 72 6057 6058 # SOLV-1876-TIP3-OH2-OT SOLV-1876-TIP3-H1-HT + 4195 72 6057 6059 # SOLV-1876-TIP3-OH2-OT SOLV-1876-TIP3-H2-HT + 4196 72 6060 6061 # SOLV-1877-TIP3-OH2-OT SOLV-1877-TIP3-H1-HT + 4197 72 6060 6062 # SOLV-1877-TIP3-OH2-OT SOLV-1877-TIP3-H2-HT + 4198 72 6063 6064 # SOLV-1878-TIP3-OH2-OT SOLV-1878-TIP3-H1-HT + 4199 72 6063 6065 # SOLV-1878-TIP3-OH2-OT SOLV-1878-TIP3-H2-HT + 4200 72 6066 6067 # SOLV-1879-TIP3-OH2-OT SOLV-1879-TIP3-H1-HT + 4201 72 6066 6068 # SOLV-1879-TIP3-OH2-OT SOLV-1879-TIP3-H2-HT + 4202 72 6069 6070 # SOLV-1880-TIP3-OH2-OT SOLV-1880-TIP3-H1-HT + 4203 72 6069 6071 # SOLV-1880-TIP3-OH2-OT SOLV-1880-TIP3-H2-HT + 4204 72 6072 6073 # SOLV-1881-TIP3-OH2-OT SOLV-1881-TIP3-H1-HT + 4205 72 6072 6074 # SOLV-1881-TIP3-OH2-OT SOLV-1881-TIP3-H2-HT + 4206 72 6075 6076 # SOLV-1882-TIP3-OH2-OT SOLV-1882-TIP3-H1-HT + 4207 72 6075 6077 # SOLV-1882-TIP3-OH2-OT SOLV-1882-TIP3-H2-HT + 4208 72 6078 6079 # SOLV-1883-TIP3-OH2-OT SOLV-1883-TIP3-H1-HT + 4209 72 6078 6080 # SOLV-1883-TIP3-OH2-OT SOLV-1883-TIP3-H2-HT + 4210 72 6081 6082 # SOLV-1884-TIP3-OH2-OT SOLV-1884-TIP3-H1-HT + 4211 72 6081 6083 # SOLV-1884-TIP3-OH2-OT SOLV-1884-TIP3-H2-HT + 4212 72 6084 6085 # SOLV-1885-TIP3-OH2-OT SOLV-1885-TIP3-H1-HT + 4213 72 6084 6086 # SOLV-1885-TIP3-OH2-OT SOLV-1885-TIP3-H2-HT + 4214 72 6087 6088 # SOLV-1886-TIP3-OH2-OT SOLV-1886-TIP3-H1-HT + 4215 72 6087 6089 # SOLV-1886-TIP3-OH2-OT SOLV-1886-TIP3-H2-HT + 4216 72 6090 6091 # SOLV-1887-TIP3-OH2-OT SOLV-1887-TIP3-H1-HT + 4217 72 6090 6092 # SOLV-1887-TIP3-OH2-OT SOLV-1887-TIP3-H2-HT + 4218 72 6093 6094 # SOLV-1888-TIP3-OH2-OT SOLV-1888-TIP3-H1-HT + 4219 72 6093 6095 # SOLV-1888-TIP3-OH2-OT SOLV-1888-TIP3-H2-HT + 4220 72 6096 6097 # SOLV-1889-TIP3-OH2-OT SOLV-1889-TIP3-H1-HT + 4221 72 6096 6098 # SOLV-1889-TIP3-OH2-OT SOLV-1889-TIP3-H2-HT + 4222 72 6099 6100 # SOLV-1890-TIP3-OH2-OT SOLV-1890-TIP3-H1-HT + 4223 72 6099 6101 # SOLV-1890-TIP3-OH2-OT SOLV-1890-TIP3-H2-HT + 4224 72 6102 6103 # SOLV-1891-TIP3-OH2-OT SOLV-1891-TIP3-H1-HT + 4225 72 6102 6104 # SOLV-1891-TIP3-OH2-OT SOLV-1891-TIP3-H2-HT + 4226 72 6105 6106 # SOLV-1892-TIP3-OH2-OT SOLV-1892-TIP3-H1-HT + 4227 72 6105 6107 # SOLV-1892-TIP3-OH2-OT SOLV-1892-TIP3-H2-HT + 4228 72 6108 6109 # SOLV-1893-TIP3-OH2-OT SOLV-1893-TIP3-H1-HT + 4229 72 6108 6110 # SOLV-1893-TIP3-OH2-OT SOLV-1893-TIP3-H2-HT + 4230 72 6111 6112 # SOLV-1894-TIP3-OH2-OT SOLV-1894-TIP3-H1-HT + 4231 72 6111 6113 # SOLV-1894-TIP3-OH2-OT SOLV-1894-TIP3-H2-HT + 4232 72 6114 6115 # SOLV-1895-TIP3-OH2-OT SOLV-1895-TIP3-H1-HT + 4233 72 6114 6116 # SOLV-1895-TIP3-OH2-OT SOLV-1895-TIP3-H2-HT + 4234 72 6117 6118 # SOLV-1896-TIP3-OH2-OT SOLV-1896-TIP3-H1-HT + 4235 72 6117 6119 # SOLV-1896-TIP3-OH2-OT SOLV-1896-TIP3-H2-HT + 4236 72 6120 6121 # SOLV-1897-TIP3-OH2-OT SOLV-1897-TIP3-H1-HT + 4237 72 6120 6122 # SOLV-1897-TIP3-OH2-OT SOLV-1897-TIP3-H2-HT + 4238 72 6123 6124 # SOLV-1898-TIP3-OH2-OT SOLV-1898-TIP3-H1-HT + 4239 72 6123 6125 # SOLV-1898-TIP3-OH2-OT SOLV-1898-TIP3-H2-HT + 4240 72 6126 6127 # SOLV-1899-TIP3-OH2-OT SOLV-1899-TIP3-H1-HT + 4241 72 6126 6128 # SOLV-1899-TIP3-OH2-OT SOLV-1899-TIP3-H2-HT + 4242 72 6129 6130 # SOLV-1900-TIP3-OH2-OT SOLV-1900-TIP3-H1-HT + 4243 72 6129 6131 # SOLV-1900-TIP3-OH2-OT SOLV-1900-TIP3-H2-HT + 4244 72 6132 6133 # SOLV-1901-TIP3-OH2-OT SOLV-1901-TIP3-H1-HT + 4245 72 6132 6134 # SOLV-1901-TIP3-OH2-OT SOLV-1901-TIP3-H2-HT + 4246 72 6135 6136 # SOLV-1902-TIP3-OH2-OT SOLV-1902-TIP3-H1-HT + 4247 72 6135 6137 # SOLV-1902-TIP3-OH2-OT SOLV-1902-TIP3-H2-HT + 4248 72 6138 6139 # SOLV-1903-TIP3-OH2-OT SOLV-1903-TIP3-H1-HT + 4249 72 6138 6140 # SOLV-1903-TIP3-OH2-OT SOLV-1903-TIP3-H2-HT + 4250 72 6141 6142 # SOLV-1904-TIP3-OH2-OT SOLV-1904-TIP3-H1-HT + 4251 72 6141 6143 # SOLV-1904-TIP3-OH2-OT SOLV-1904-TIP3-H2-HT + 4252 72 6144 6145 # SOLV-1905-TIP3-OH2-OT SOLV-1905-TIP3-H1-HT + 4253 72 6144 6146 # SOLV-1905-TIP3-OH2-OT SOLV-1905-TIP3-H2-HT + 4254 72 6147 6148 # SOLV-1906-TIP3-OH2-OT SOLV-1906-TIP3-H1-HT + 4255 72 6147 6149 # SOLV-1906-TIP3-OH2-OT SOLV-1906-TIP3-H2-HT + 4256 72 6150 6151 # SOLV-1907-TIP3-OH2-OT SOLV-1907-TIP3-H1-HT + 4257 72 6150 6152 # SOLV-1907-TIP3-OH2-OT SOLV-1907-TIP3-H2-HT + 4258 72 6153 6154 # SOLV-1908-TIP3-OH2-OT SOLV-1908-TIP3-H1-HT + 4259 72 6153 6155 # SOLV-1908-TIP3-OH2-OT SOLV-1908-TIP3-H2-HT + 4260 72 6156 6157 # SOLV-1909-TIP3-OH2-OT SOLV-1909-TIP3-H1-HT + 4261 72 6156 6158 # SOLV-1909-TIP3-OH2-OT SOLV-1909-TIP3-H2-HT + 4262 72 6159 6160 # SOLV-1910-TIP3-OH2-OT SOLV-1910-TIP3-H1-HT + 4263 72 6159 6161 # SOLV-1910-TIP3-OH2-OT SOLV-1910-TIP3-H2-HT + 4264 72 6162 6163 # SOLV-1911-TIP3-OH2-OT SOLV-1911-TIP3-H1-HT + 4265 72 6162 6164 # SOLV-1911-TIP3-OH2-OT SOLV-1911-TIP3-H2-HT + 4266 72 6165 6166 # SOLV-1912-TIP3-OH2-OT SOLV-1912-TIP3-H1-HT + 4267 72 6165 6167 # SOLV-1912-TIP3-OH2-OT SOLV-1912-TIP3-H2-HT + 4268 72 6168 6169 # SOLV-1913-TIP3-OH2-OT SOLV-1913-TIP3-H1-HT + 4269 72 6168 6170 # SOLV-1913-TIP3-OH2-OT SOLV-1913-TIP3-H2-HT + 4270 72 6171 6172 # SOLV-1914-TIP3-OH2-OT SOLV-1914-TIP3-H1-HT + 4271 72 6171 6173 # SOLV-1914-TIP3-OH2-OT SOLV-1914-TIP3-H2-HT + 4272 72 6174 6175 # SOLV-1915-TIP3-OH2-OT SOLV-1915-TIP3-H1-HT + 4273 72 6174 6176 # SOLV-1915-TIP3-OH2-OT SOLV-1915-TIP3-H2-HT + 4274 72 6177 6178 # SOLV-1916-TIP3-OH2-OT SOLV-1916-TIP3-H1-HT + 4275 72 6177 6179 # SOLV-1916-TIP3-OH2-OT SOLV-1916-TIP3-H2-HT + 4276 72 6180 6181 # SOLV-1917-TIP3-OH2-OT SOLV-1917-TIP3-H1-HT + 4277 72 6180 6182 # SOLV-1917-TIP3-OH2-OT SOLV-1917-TIP3-H2-HT + 4278 72 6183 6184 # SOLV-1918-TIP3-OH2-OT SOLV-1918-TIP3-H1-HT + 4279 72 6183 6185 # SOLV-1918-TIP3-OH2-OT SOLV-1918-TIP3-H2-HT + 4280 72 6186 6187 # SOLV-1919-TIP3-OH2-OT SOLV-1919-TIP3-H1-HT + 4281 72 6186 6188 # SOLV-1919-TIP3-OH2-OT SOLV-1919-TIP3-H2-HT + 4282 72 6189 6190 # SOLV-1920-TIP3-OH2-OT SOLV-1920-TIP3-H1-HT + 4283 72 6189 6191 # SOLV-1920-TIP3-OH2-OT SOLV-1920-TIP3-H2-HT + 4284 72 6192 6193 # SOLV-1921-TIP3-OH2-OT SOLV-1921-TIP3-H1-HT + 4285 72 6192 6194 # SOLV-1921-TIP3-OH2-OT SOLV-1921-TIP3-H2-HT + 4286 72 6195 6196 # SOLV-1922-TIP3-OH2-OT SOLV-1922-TIP3-H1-HT + 4287 72 6195 6197 # SOLV-1922-TIP3-OH2-OT SOLV-1922-TIP3-H2-HT + 4288 72 6198 6199 # SOLV-1923-TIP3-OH2-OT SOLV-1923-TIP3-H1-HT + 4289 72 6198 6200 # SOLV-1923-TIP3-OH2-OT SOLV-1923-TIP3-H2-HT + 4290 72 6201 6202 # SOLV-1924-TIP3-OH2-OT SOLV-1924-TIP3-H1-HT + 4291 72 6201 6203 # SOLV-1924-TIP3-OH2-OT SOLV-1924-TIP3-H2-HT + 4292 72 6204 6205 # SOLV-1925-TIP3-OH2-OT SOLV-1925-TIP3-H1-HT + 4293 72 6204 6206 # SOLV-1925-TIP3-OH2-OT SOLV-1925-TIP3-H2-HT + 4294 72 6207 6208 # SOLV-1926-TIP3-OH2-OT SOLV-1926-TIP3-H1-HT + 4295 72 6207 6209 # SOLV-1926-TIP3-OH2-OT SOLV-1926-TIP3-H2-HT + 4296 72 6210 6211 # SOLV-1927-TIP3-OH2-OT SOLV-1927-TIP3-H1-HT + 4297 72 6210 6212 # SOLV-1927-TIP3-OH2-OT SOLV-1927-TIP3-H2-HT + 4298 72 6213 6214 # SOLV-1928-TIP3-OH2-OT SOLV-1928-TIP3-H1-HT + 4299 72 6213 6215 # SOLV-1928-TIP3-OH2-OT SOLV-1928-TIP3-H2-HT + 4300 72 6216 6217 # SOLV-1929-TIP3-OH2-OT SOLV-1929-TIP3-H1-HT + 4301 72 6216 6218 # SOLV-1929-TIP3-OH2-OT SOLV-1929-TIP3-H2-HT + 4302 72 6219 6220 # SOLV-1930-TIP3-OH2-OT SOLV-1930-TIP3-H1-HT + 4303 72 6219 6221 # SOLV-1930-TIP3-OH2-OT SOLV-1930-TIP3-H2-HT + 4304 72 6222 6223 # SOLV-1931-TIP3-OH2-OT SOLV-1931-TIP3-H1-HT + 4305 72 6222 6224 # SOLV-1931-TIP3-OH2-OT SOLV-1931-TIP3-H2-HT + 4306 72 6225 6226 # SOLV-1932-TIP3-OH2-OT SOLV-1932-TIP3-H1-HT + 4307 72 6225 6227 # SOLV-1932-TIP3-OH2-OT SOLV-1932-TIP3-H2-HT + 4308 72 6228 6229 # SOLV-1933-TIP3-OH2-OT SOLV-1933-TIP3-H1-HT + 4309 72 6228 6230 # SOLV-1933-TIP3-OH2-OT SOLV-1933-TIP3-H2-HT + 4310 72 6231 6232 # SOLV-1934-TIP3-OH2-OT SOLV-1934-TIP3-H1-HT + 4311 72 6231 6233 # SOLV-1934-TIP3-OH2-OT SOLV-1934-TIP3-H2-HT + 4312 72 6234 6235 # SOLV-1935-TIP3-OH2-OT SOLV-1935-TIP3-H1-HT + 4313 72 6234 6236 # SOLV-1935-TIP3-OH2-OT SOLV-1935-TIP3-H2-HT + 4314 72 6237 6238 # SOLV-1936-TIP3-OH2-OT SOLV-1936-TIP3-H1-HT + 4315 72 6237 6239 # SOLV-1936-TIP3-OH2-OT SOLV-1936-TIP3-H2-HT + 4316 72 6240 6241 # SOLV-1937-TIP3-OH2-OT SOLV-1937-TIP3-H1-HT + 4317 72 6240 6242 # SOLV-1937-TIP3-OH2-OT SOLV-1937-TIP3-H2-HT + 4318 72 6243 6244 # SOLV-1938-TIP3-OH2-OT SOLV-1938-TIP3-H1-HT + 4319 72 6243 6245 # SOLV-1938-TIP3-OH2-OT SOLV-1938-TIP3-H2-HT + 4320 72 6246 6247 # SOLV-1939-TIP3-OH2-OT SOLV-1939-TIP3-H1-HT + 4321 72 6246 6248 # SOLV-1939-TIP3-OH2-OT SOLV-1939-TIP3-H2-HT + 4322 72 6249 6250 # SOLV-1940-TIP3-OH2-OT SOLV-1940-TIP3-H1-HT + 4323 72 6249 6251 # SOLV-1940-TIP3-OH2-OT SOLV-1940-TIP3-H2-HT + 4324 72 6252 6253 # SOLV-1941-TIP3-OH2-OT SOLV-1941-TIP3-H1-HT + 4325 72 6252 6254 # SOLV-1941-TIP3-OH2-OT SOLV-1941-TIP3-H2-HT + 4326 72 6255 6256 # SOLV-1942-TIP3-OH2-OT SOLV-1942-TIP3-H1-HT + 4327 72 6255 6257 # SOLV-1942-TIP3-OH2-OT SOLV-1942-TIP3-H2-HT + 4328 72 6258 6259 # SOLV-1943-TIP3-OH2-OT SOLV-1943-TIP3-H1-HT + 4329 72 6258 6260 # SOLV-1943-TIP3-OH2-OT SOLV-1943-TIP3-H2-HT + 4330 72 6261 6262 # SOLV-1944-TIP3-OH2-OT SOLV-1944-TIP3-H1-HT + 4331 72 6261 6263 # SOLV-1944-TIP3-OH2-OT SOLV-1944-TIP3-H2-HT + 4332 72 6264 6265 # SOLV-1945-TIP3-OH2-OT SOLV-1945-TIP3-H1-HT + 4333 72 6264 6266 # SOLV-1945-TIP3-OH2-OT SOLV-1945-TIP3-H2-HT + 4334 72 6267 6268 # SOLV-1946-TIP3-OH2-OT SOLV-1946-TIP3-H1-HT + 4335 72 6267 6269 # SOLV-1946-TIP3-OH2-OT SOLV-1946-TIP3-H2-HT + 4336 72 6270 6271 # SOLV-1947-TIP3-OH2-OT SOLV-1947-TIP3-H1-HT + 4337 72 6270 6272 # SOLV-1947-TIP3-OH2-OT SOLV-1947-TIP3-H2-HT + 4338 72 6273 6274 # SOLV-1948-TIP3-OH2-OT SOLV-1948-TIP3-H1-HT + 4339 72 6273 6275 # SOLV-1948-TIP3-OH2-OT SOLV-1948-TIP3-H2-HT + 4340 72 6276 6277 # SOLV-1949-TIP3-OH2-OT SOLV-1949-TIP3-H1-HT + 4341 72 6276 6278 # SOLV-1949-TIP3-OH2-OT SOLV-1949-TIP3-H2-HT + 4342 72 6279 6280 # SOLV-1950-TIP3-OH2-OT SOLV-1950-TIP3-H1-HT + 4343 72 6279 6281 # SOLV-1950-TIP3-OH2-OT SOLV-1950-TIP3-H2-HT + 4344 72 6282 6283 # SOLV-1951-TIP3-OH2-OT SOLV-1951-TIP3-H1-HT + 4345 72 6282 6284 # SOLV-1951-TIP3-OH2-OT SOLV-1951-TIP3-H2-HT + 4346 72 6285 6286 # SOLV-1952-TIP3-OH2-OT SOLV-1952-TIP3-H1-HT + 4347 72 6285 6287 # SOLV-1952-TIP3-OH2-OT SOLV-1952-TIP3-H2-HT + 4348 72 6288 6289 # SOLV-1953-TIP3-OH2-OT SOLV-1953-TIP3-H1-HT + 4349 72 6288 6290 # SOLV-1953-TIP3-OH2-OT SOLV-1953-TIP3-H2-HT + 4350 72 6291 6292 # SOLV-1954-TIP3-OH2-OT SOLV-1954-TIP3-H1-HT + 4351 72 6291 6293 # SOLV-1954-TIP3-OH2-OT SOLV-1954-TIP3-H2-HT + 4352 72 6294 6295 # SOLV-1955-TIP3-OH2-OT SOLV-1955-TIP3-H1-HT + 4353 72 6294 6296 # SOLV-1955-TIP3-OH2-OT SOLV-1955-TIP3-H2-HT + 4354 72 6297 6298 # SOLV-1956-TIP3-OH2-OT SOLV-1956-TIP3-H1-HT + 4355 72 6297 6299 # SOLV-1956-TIP3-OH2-OT SOLV-1956-TIP3-H2-HT + 4356 72 6300 6301 # SOLV-1957-TIP3-OH2-OT SOLV-1957-TIP3-H1-HT + 4357 72 6300 6302 # SOLV-1957-TIP3-OH2-OT SOLV-1957-TIP3-H2-HT + 4358 72 6303 6304 # SOLV-1958-TIP3-OH2-OT SOLV-1958-TIP3-H1-HT + 4359 72 6303 6305 # SOLV-1958-TIP3-OH2-OT SOLV-1958-TIP3-H2-HT + 4360 72 6306 6307 # SOLV-1959-TIP3-OH2-OT SOLV-1959-TIP3-H1-HT + 4361 72 6306 6308 # SOLV-1959-TIP3-OH2-OT SOLV-1959-TIP3-H2-HT + 4362 72 6309 6310 # SOLV-1960-TIP3-OH2-OT SOLV-1960-TIP3-H1-HT + 4363 72 6309 6311 # SOLV-1960-TIP3-OH2-OT SOLV-1960-TIP3-H2-HT + 4364 72 6312 6313 # SOLV-1961-TIP3-OH2-OT SOLV-1961-TIP3-H1-HT + 4365 72 6312 6314 # SOLV-1961-TIP3-OH2-OT SOLV-1961-TIP3-H2-HT + 4366 72 6315 6316 # SOLV-1962-TIP3-OH2-OT SOLV-1962-TIP3-H1-HT + 4367 72 6315 6317 # SOLV-1962-TIP3-OH2-OT SOLV-1962-TIP3-H2-HT + 4368 72 6318 6319 # SOLV-1963-TIP3-OH2-OT SOLV-1963-TIP3-H1-HT + 4369 72 6318 6320 # SOLV-1963-TIP3-OH2-OT SOLV-1963-TIP3-H2-HT + 4370 72 6321 6322 # SOLV-1964-TIP3-OH2-OT SOLV-1964-TIP3-H1-HT + 4371 72 6321 6323 # SOLV-1964-TIP3-OH2-OT SOLV-1964-TIP3-H2-HT + 4372 72 6324 6325 # SOLV-1965-TIP3-OH2-OT SOLV-1965-TIP3-H1-HT + 4373 72 6324 6326 # SOLV-1965-TIP3-OH2-OT SOLV-1965-TIP3-H2-HT + 4374 72 6327 6328 # SOLV-1966-TIP3-OH2-OT SOLV-1966-TIP3-H1-HT + 4375 72 6327 6329 # SOLV-1966-TIP3-OH2-OT SOLV-1966-TIP3-H2-HT + 4376 72 6330 6331 # SOLV-1967-TIP3-OH2-OT SOLV-1967-TIP3-H1-HT + 4377 72 6330 6332 # SOLV-1967-TIP3-OH2-OT SOLV-1967-TIP3-H2-HT + 4378 72 6333 6334 # SOLV-1968-TIP3-OH2-OT SOLV-1968-TIP3-H1-HT + 4379 72 6333 6335 # SOLV-1968-TIP3-OH2-OT SOLV-1968-TIP3-H2-HT + 4380 72 6336 6337 # SOLV-1969-TIP3-OH2-OT SOLV-1969-TIP3-H1-HT + 4381 72 6336 6338 # SOLV-1969-TIP3-OH2-OT SOLV-1969-TIP3-H2-HT + 4382 72 6339 6340 # SOLV-1970-TIP3-OH2-OT SOLV-1970-TIP3-H1-HT + 4383 72 6339 6341 # SOLV-1970-TIP3-OH2-OT SOLV-1970-TIP3-H2-HT + 4384 72 6342 6343 # SOLV-1971-TIP3-OH2-OT SOLV-1971-TIP3-H1-HT + 4385 72 6342 6344 # SOLV-1971-TIP3-OH2-OT SOLV-1971-TIP3-H2-HT + 4386 72 6345 6346 # SOLV-1972-TIP3-OH2-OT SOLV-1972-TIP3-H1-HT + 4387 72 6345 6347 # SOLV-1972-TIP3-OH2-OT SOLV-1972-TIP3-H2-HT + 4388 72 6348 6349 # SOLV-1973-TIP3-OH2-OT SOLV-1973-TIP3-H1-HT + 4389 72 6348 6350 # SOLV-1973-TIP3-OH2-OT SOLV-1973-TIP3-H2-HT + 4390 72 6351 6352 # SOLV-1974-TIP3-OH2-OT SOLV-1974-TIP3-H1-HT + 4391 72 6351 6353 # SOLV-1974-TIP3-OH2-OT SOLV-1974-TIP3-H2-HT + 4392 72 6354 6355 # SOLV-1975-TIP3-OH2-OT SOLV-1975-TIP3-H1-HT + 4393 72 6354 6356 # SOLV-1975-TIP3-OH2-OT SOLV-1975-TIP3-H2-HT + 4394 72 6357 6358 # SOLV-1976-TIP3-OH2-OT SOLV-1976-TIP3-H1-HT + 4395 72 6357 6359 # SOLV-1976-TIP3-OH2-OT SOLV-1976-TIP3-H2-HT + 4396 72 6360 6361 # SOLV-1977-TIP3-OH2-OT SOLV-1977-TIP3-H1-HT + 4397 72 6360 6362 # SOLV-1977-TIP3-OH2-OT SOLV-1977-TIP3-H2-HT + 4398 72 6363 6364 # SOLV-1978-TIP3-OH2-OT SOLV-1978-TIP3-H1-HT + 4399 72 6363 6365 # SOLV-1978-TIP3-OH2-OT SOLV-1978-TIP3-H2-HT + 4400 72 6366 6367 # SOLV-1979-TIP3-OH2-OT SOLV-1979-TIP3-H1-HT + 4401 72 6366 6368 # SOLV-1979-TIP3-OH2-OT SOLV-1979-TIP3-H2-HT + 4402 72 6369 6370 # SOLV-1980-TIP3-OH2-OT SOLV-1980-TIP3-H1-HT + 4403 72 6369 6371 # SOLV-1980-TIP3-OH2-OT SOLV-1980-TIP3-H2-HT + 4404 72 6372 6373 # SOLV-1981-TIP3-OH2-OT SOLV-1981-TIP3-H1-HT + 4405 72 6372 6374 # SOLV-1981-TIP3-OH2-OT SOLV-1981-TIP3-H2-HT + 4406 72 6375 6376 # SOLV-1982-TIP3-OH2-OT SOLV-1982-TIP3-H1-HT + 4407 72 6375 6377 # SOLV-1982-TIP3-OH2-OT SOLV-1982-TIP3-H2-HT + 4408 72 6378 6379 # SOLV-1983-TIP3-OH2-OT SOLV-1983-TIP3-H1-HT + 4409 72 6378 6380 # SOLV-1983-TIP3-OH2-OT SOLV-1983-TIP3-H2-HT + 4410 72 6381 6382 # SOLV-1984-TIP3-OH2-OT SOLV-1984-TIP3-H1-HT + 4411 72 6381 6383 # SOLV-1984-TIP3-OH2-OT SOLV-1984-TIP3-H2-HT + 4412 72 6384 6385 # SOLV-1985-TIP3-OH2-OT SOLV-1985-TIP3-H1-HT + 4413 72 6384 6386 # SOLV-1985-TIP3-OH2-OT SOLV-1985-TIP3-H2-HT + 4414 72 6387 6388 # SOLV-1986-TIP3-OH2-OT SOLV-1986-TIP3-H1-HT + 4415 72 6387 6389 # SOLV-1986-TIP3-OH2-OT SOLV-1986-TIP3-H2-HT + 4416 72 6390 6391 # SOLV-1987-TIP3-OH2-OT SOLV-1987-TIP3-H1-HT + 4417 72 6390 6392 # SOLV-1987-TIP3-OH2-OT SOLV-1987-TIP3-H2-HT + 4418 72 6393 6394 # SOLV-1988-TIP3-OH2-OT SOLV-1988-TIP3-H1-HT + 4419 72 6393 6395 # SOLV-1988-TIP3-OH2-OT SOLV-1988-TIP3-H2-HT + 4420 72 6396 6397 # SOLV-1989-TIP3-OH2-OT SOLV-1989-TIP3-H1-HT + 4421 72 6396 6398 # SOLV-1989-TIP3-OH2-OT SOLV-1989-TIP3-H2-HT + 4422 72 6399 6400 # SOLV-1990-TIP3-OH2-OT SOLV-1990-TIP3-H1-HT + 4423 72 6399 6401 # SOLV-1990-TIP3-OH2-OT SOLV-1990-TIP3-H2-HT + 4424 72 6402 6403 # SOLV-1991-TIP3-OH2-OT SOLV-1991-TIP3-H1-HT + 4425 72 6402 6404 # SOLV-1991-TIP3-OH2-OT SOLV-1991-TIP3-H2-HT + 4426 72 6405 6406 # SOLV-1992-TIP3-OH2-OT SOLV-1992-TIP3-H1-HT + 4427 72 6405 6407 # SOLV-1992-TIP3-OH2-OT SOLV-1992-TIP3-H2-HT + 4428 72 6408 6409 # SOLV-1993-TIP3-OH2-OT SOLV-1993-TIP3-H1-HT + 4429 72 6408 6410 # SOLV-1993-TIP3-OH2-OT SOLV-1993-TIP3-H2-HT + 4430 72 6411 6412 # SOLV-1994-TIP3-OH2-OT SOLV-1994-TIP3-H1-HT + 4431 72 6411 6413 # SOLV-1994-TIP3-OH2-OT SOLV-1994-TIP3-H2-HT + 4432 72 6414 6415 # SOLV-1995-TIP3-OH2-OT SOLV-1995-TIP3-H1-HT + 4433 72 6414 6416 # SOLV-1995-TIP3-OH2-OT SOLV-1995-TIP3-H2-HT + 4434 72 6417 6418 # SOLV-1996-TIP3-OH2-OT SOLV-1996-TIP3-H1-HT + 4435 72 6417 6419 # SOLV-1996-TIP3-OH2-OT SOLV-1996-TIP3-H2-HT + 4436 72 6420 6421 # SOLV-1997-TIP3-OH2-OT SOLV-1997-TIP3-H1-HT + 4437 72 6420 6422 # SOLV-1997-TIP3-OH2-OT SOLV-1997-TIP3-H2-HT + 4438 72 6423 6424 # SOLV-1998-TIP3-OH2-OT SOLV-1998-TIP3-H1-HT + 4439 72 6423 6425 # SOLV-1998-TIP3-OH2-OT SOLV-1998-TIP3-H2-HT + 4440 72 6426 6427 # SOLV-1999-TIP3-OH2-OT SOLV-1999-TIP3-H1-HT + 4441 72 6426 6428 # SOLV-1999-TIP3-OH2-OT SOLV-1999-TIP3-H2-HT + 4442 72 6429 6430 # SOLV-2000-TIP3-OH2-OT SOLV-2000-TIP3-H1-HT + 4443 72 6429 6431 # SOLV-2000-TIP3-OH2-OT SOLV-2000-TIP3-H2-HT + 4444 72 6432 6433 # SOLV-2001-TIP3-OH2-OT SOLV-2001-TIP3-H1-HT + 4445 72 6432 6434 # SOLV-2001-TIP3-OH2-OT SOLV-2001-TIP3-H2-HT + 4446 72 6435 6436 # SOLV-2002-TIP3-OH2-OT SOLV-2002-TIP3-H1-HT + 4447 72 6435 6437 # SOLV-2002-TIP3-OH2-OT SOLV-2002-TIP3-H2-HT + 4448 72 6438 6439 # SOLV-2003-TIP3-OH2-OT SOLV-2003-TIP3-H1-HT + 4449 72 6438 6440 # SOLV-2003-TIP3-OH2-OT SOLV-2003-TIP3-H2-HT + 4450 72 6441 6442 # SOLV-2004-TIP3-OH2-OT SOLV-2004-TIP3-H1-HT + 4451 72 6441 6443 # SOLV-2004-TIP3-OH2-OT SOLV-2004-TIP3-H2-HT + 4452 72 6444 6445 # SOLV-2005-TIP3-OH2-OT SOLV-2005-TIP3-H1-HT + 4453 72 6444 6446 # SOLV-2005-TIP3-OH2-OT SOLV-2005-TIP3-H2-HT + 4454 72 6447 6448 # SOLV-2006-TIP3-OH2-OT SOLV-2006-TIP3-H1-HT + 4455 72 6447 6449 # SOLV-2006-TIP3-OH2-OT SOLV-2006-TIP3-H2-HT + 4456 72 6450 6451 # SOLV-2007-TIP3-OH2-OT SOLV-2007-TIP3-H1-HT + 4457 72 6450 6452 # SOLV-2007-TIP3-OH2-OT SOLV-2007-TIP3-H2-HT + 4458 72 6453 6454 # SOLV-2008-TIP3-OH2-OT SOLV-2008-TIP3-H1-HT + 4459 72 6453 6455 # SOLV-2008-TIP3-OH2-OT SOLV-2008-TIP3-H2-HT + 4460 72 6456 6457 # SOLV-2009-TIP3-OH2-OT SOLV-2009-TIP3-H1-HT + 4461 72 6456 6458 # SOLV-2009-TIP3-OH2-OT SOLV-2009-TIP3-H2-HT + 4462 72 6459 6460 # SOLV-2010-TIP3-OH2-OT SOLV-2010-TIP3-H1-HT + 4463 72 6459 6461 # SOLV-2010-TIP3-OH2-OT SOLV-2010-TIP3-H2-HT + 4464 72 6462 6463 # SOLV-2011-TIP3-OH2-OT SOLV-2011-TIP3-H1-HT + 4465 72 6462 6464 # SOLV-2011-TIP3-OH2-OT SOLV-2011-TIP3-H2-HT + 4466 72 6465 6466 # SOLV-2012-TIP3-OH2-OT SOLV-2012-TIP3-H1-HT + 4467 72 6465 6467 # SOLV-2012-TIP3-OH2-OT SOLV-2012-TIP3-H2-HT + 4468 72 6468 6469 # SOLV-2013-TIP3-OH2-OT SOLV-2013-TIP3-H1-HT + 4469 72 6468 6470 # SOLV-2013-TIP3-OH2-OT SOLV-2013-TIP3-H2-HT + 4470 72 6471 6472 # SOLV-2014-TIP3-OH2-OT SOLV-2014-TIP3-H1-HT + 4471 72 6471 6473 # SOLV-2014-TIP3-OH2-OT SOLV-2014-TIP3-H2-HT + 4472 72 6474 6475 # SOLV-2015-TIP3-OH2-OT SOLV-2015-TIP3-H1-HT + 4473 72 6474 6476 # SOLV-2015-TIP3-OH2-OT SOLV-2015-TIP3-H2-HT + 4474 72 6477 6478 # SOLV-2016-TIP3-OH2-OT SOLV-2016-TIP3-H1-HT + 4475 72 6477 6479 # SOLV-2016-TIP3-OH2-OT SOLV-2016-TIP3-H2-HT + 4476 72 6480 6481 # SOLV-2017-TIP3-OH2-OT SOLV-2017-TIP3-H1-HT + 4477 72 6480 6482 # SOLV-2017-TIP3-OH2-OT SOLV-2017-TIP3-H2-HT + 4478 72 6483 6484 # SOLV-2018-TIP3-OH2-OT SOLV-2018-TIP3-H1-HT + 4479 72 6483 6485 # SOLV-2018-TIP3-OH2-OT SOLV-2018-TIP3-H2-HT + 4480 72 6486 6487 # SOLV-2019-TIP3-OH2-OT SOLV-2019-TIP3-H1-HT + 4481 72 6486 6488 # SOLV-2019-TIP3-OH2-OT SOLV-2019-TIP3-H2-HT + 4482 72 6489 6490 # SOLV-2020-TIP3-OH2-OT SOLV-2020-TIP3-H1-HT + 4483 72 6489 6491 # SOLV-2020-TIP3-OH2-OT SOLV-2020-TIP3-H2-HT + 4484 72 6492 6493 # SOLV-2021-TIP3-OH2-OT SOLV-2021-TIP3-H1-HT + 4485 72 6492 6494 # SOLV-2021-TIP3-OH2-OT SOLV-2021-TIP3-H2-HT + 4486 72 6495 6496 # SOLV-2022-TIP3-OH2-OT SOLV-2022-TIP3-H1-HT + 4487 72 6495 6497 # SOLV-2022-TIP3-OH2-OT SOLV-2022-TIP3-H2-HT + 4488 72 6498 6499 # SOLV-2023-TIP3-OH2-OT SOLV-2023-TIP3-H1-HT + 4489 72 6498 6500 # SOLV-2023-TIP3-OH2-OT SOLV-2023-TIP3-H2-HT + 4490 72 6501 6502 # SOLV-2024-TIP3-OH2-OT SOLV-2024-TIP3-H1-HT + 4491 72 6501 6503 # SOLV-2024-TIP3-OH2-OT SOLV-2024-TIP3-H2-HT + 4492 72 6504 6505 # SOLV-2025-TIP3-OH2-OT SOLV-2025-TIP3-H1-HT + 4493 72 6504 6506 # SOLV-2025-TIP3-OH2-OT SOLV-2025-TIP3-H2-HT + 4494 72 6507 6508 # SOLV-2026-TIP3-OH2-OT SOLV-2026-TIP3-H1-HT + 4495 72 6507 6509 # SOLV-2026-TIP3-OH2-OT SOLV-2026-TIP3-H2-HT + 4496 72 6510 6511 # SOLV-2027-TIP3-OH2-OT SOLV-2027-TIP3-H1-HT + 4497 72 6510 6512 # SOLV-2027-TIP3-OH2-OT SOLV-2027-TIP3-H2-HT + 4498 72 6513 6514 # SOLV-2028-TIP3-OH2-OT SOLV-2028-TIP3-H1-HT + 4499 72 6513 6515 # SOLV-2028-TIP3-OH2-OT SOLV-2028-TIP3-H2-HT + 4500 72 6516 6517 # SOLV-2029-TIP3-OH2-OT SOLV-2029-TIP3-H1-HT + 4501 72 6516 6518 # SOLV-2029-TIP3-OH2-OT SOLV-2029-TIP3-H2-HT + 4502 72 6519 6520 # SOLV-2030-TIP3-OH2-OT SOLV-2030-TIP3-H1-HT + 4503 72 6519 6521 # SOLV-2030-TIP3-OH2-OT SOLV-2030-TIP3-H2-HT + 4504 72 6522 6523 # SOLV-2031-TIP3-OH2-OT SOLV-2031-TIP3-H1-HT + 4505 72 6522 6524 # SOLV-2031-TIP3-OH2-OT SOLV-2031-TIP3-H2-HT + 4506 72 6525 6526 # SOLV-2032-TIP3-OH2-OT SOLV-2032-TIP3-H1-HT + 4507 72 6525 6527 # SOLV-2032-TIP3-OH2-OT SOLV-2032-TIP3-H2-HT + 4508 72 6528 6529 # SOLV-2033-TIP3-OH2-OT SOLV-2033-TIP3-H1-HT + 4509 72 6528 6530 # SOLV-2033-TIP3-OH2-OT SOLV-2033-TIP3-H2-HT + 4510 72 6531 6532 # SOLV-2034-TIP3-OH2-OT SOLV-2034-TIP3-H1-HT + 4511 72 6531 6533 # SOLV-2034-TIP3-OH2-OT SOLV-2034-TIP3-H2-HT + 4512 72 6534 6535 # SOLV-2035-TIP3-OH2-OT SOLV-2035-TIP3-H1-HT + 4513 72 6534 6536 # SOLV-2035-TIP3-OH2-OT SOLV-2035-TIP3-H2-HT + 4514 72 6537 6538 # SOLV-2036-TIP3-OH2-OT SOLV-2036-TIP3-H1-HT + 4515 72 6537 6539 # SOLV-2036-TIP3-OH2-OT SOLV-2036-TIP3-H2-HT + 4516 72 6540 6541 # SOLV-2037-TIP3-OH2-OT SOLV-2037-TIP3-H1-HT + 4517 72 6540 6542 # SOLV-2037-TIP3-OH2-OT SOLV-2037-TIP3-H2-HT + 4518 72 6543 6544 # SOLV-2038-TIP3-OH2-OT SOLV-2038-TIP3-H1-HT + 4519 72 6543 6545 # SOLV-2038-TIP3-OH2-OT SOLV-2038-TIP3-H2-HT + 4520 72 6546 6547 # SOLV-2039-TIP3-OH2-OT SOLV-2039-TIP3-H1-HT + 4521 72 6546 6548 # SOLV-2039-TIP3-OH2-OT SOLV-2039-TIP3-H2-HT + 4522 72 6549 6550 # SOLV-2040-TIP3-OH2-OT SOLV-2040-TIP3-H1-HT + 4523 72 6549 6551 # SOLV-2040-TIP3-OH2-OT SOLV-2040-TIP3-H2-HT + 4524 72 6552 6553 # SOLV-2041-TIP3-OH2-OT SOLV-2041-TIP3-H1-HT + 4525 72 6552 6554 # SOLV-2041-TIP3-OH2-OT SOLV-2041-TIP3-H2-HT + 4526 72 6555 6556 # SOLV-2042-TIP3-OH2-OT SOLV-2042-TIP3-H1-HT + 4527 72 6555 6557 # SOLV-2042-TIP3-OH2-OT SOLV-2042-TIP3-H2-HT + 4528 72 6558 6559 # SOLV-2043-TIP3-OH2-OT SOLV-2043-TIP3-H1-HT + 4529 72 6558 6560 # SOLV-2043-TIP3-OH2-OT SOLV-2043-TIP3-H2-HT + 4530 72 6561 6562 # SOLV-2044-TIP3-OH2-OT SOLV-2044-TIP3-H1-HT + 4531 72 6561 6563 # SOLV-2044-TIP3-OH2-OT SOLV-2044-TIP3-H2-HT + 4532 72 6564 6565 # SOLV-2045-TIP3-OH2-OT SOLV-2045-TIP3-H1-HT + 4533 72 6564 6566 # SOLV-2045-TIP3-OH2-OT SOLV-2045-TIP3-H2-HT + 4534 72 6567 6568 # SOLV-2046-TIP3-OH2-OT SOLV-2046-TIP3-H1-HT + 4535 72 6567 6569 # SOLV-2046-TIP3-OH2-OT SOLV-2046-TIP3-H2-HT + 4536 72 6570 6571 # SOLV-2047-TIP3-OH2-OT SOLV-2047-TIP3-H1-HT + 4537 72 6570 6572 # SOLV-2047-TIP3-OH2-OT SOLV-2047-TIP3-H2-HT + 4538 72 6573 6574 # SOLV-2048-TIP3-OH2-OT SOLV-2048-TIP3-H1-HT + 4539 72 6573 6575 # SOLV-2048-TIP3-OH2-OT SOLV-2048-TIP3-H2-HT + 4540 72 6576 6577 # SOLV-2049-TIP3-OH2-OT SOLV-2049-TIP3-H1-HT + 4541 72 6576 6578 # SOLV-2049-TIP3-OH2-OT SOLV-2049-TIP3-H2-HT + 4542 72 6579 6580 # SOLV-2050-TIP3-OH2-OT SOLV-2050-TIP3-H1-HT + 4543 72 6579 6581 # SOLV-2050-TIP3-OH2-OT SOLV-2050-TIP3-H2-HT + 4544 72 6582 6583 # SOLV-2051-TIP3-OH2-OT SOLV-2051-TIP3-H1-HT + 4545 72 6582 6584 # SOLV-2051-TIP3-OH2-OT SOLV-2051-TIP3-H2-HT + 4546 72 6585 6586 # SOLV-2052-TIP3-OH2-OT SOLV-2052-TIP3-H1-HT + 4547 72 6585 6587 # SOLV-2052-TIP3-OH2-OT SOLV-2052-TIP3-H2-HT + 4548 72 6588 6589 # SOLV-2053-TIP3-OH2-OT SOLV-2053-TIP3-H1-HT + 4549 72 6588 6590 # SOLV-2053-TIP3-OH2-OT SOLV-2053-TIP3-H2-HT + 4550 72 6591 6592 # SOLV-2054-TIP3-OH2-OT SOLV-2054-TIP3-H1-HT + 4551 72 6591 6593 # SOLV-2054-TIP3-OH2-OT SOLV-2054-TIP3-H2-HT + 4552 72 6594 6595 # SOLV-2055-TIP3-OH2-OT SOLV-2055-TIP3-H1-HT + 4553 72 6594 6596 # SOLV-2055-TIP3-OH2-OT SOLV-2055-TIP3-H2-HT + 4554 72 6597 6598 # SOLV-2056-TIP3-OH2-OT SOLV-2056-TIP3-H1-HT + 4555 72 6597 6599 # SOLV-2056-TIP3-OH2-OT SOLV-2056-TIP3-H2-HT + 4556 72 6600 6601 # SOLV-2057-TIP3-OH2-OT SOLV-2057-TIP3-H1-HT + 4557 72 6600 6602 # SOLV-2057-TIP3-OH2-OT SOLV-2057-TIP3-H2-HT + 4558 72 6603 6604 # SOLV-2058-TIP3-OH2-OT SOLV-2058-TIP3-H1-HT + 4559 72 6603 6605 # SOLV-2058-TIP3-OH2-OT SOLV-2058-TIP3-H2-HT + 4560 72 6606 6607 # SOLV-2059-TIP3-OH2-OT SOLV-2059-TIP3-H1-HT + 4561 72 6606 6608 # SOLV-2059-TIP3-OH2-OT SOLV-2059-TIP3-H2-HT + 4562 72 6609 6610 # SOLV-2060-TIP3-OH2-OT SOLV-2060-TIP3-H1-HT + 4563 72 6609 6611 # SOLV-2060-TIP3-OH2-OT SOLV-2060-TIP3-H2-HT + 4564 72 6612 6613 # SOLV-2061-TIP3-OH2-OT SOLV-2061-TIP3-H1-HT + 4565 72 6612 6614 # SOLV-2061-TIP3-OH2-OT SOLV-2061-TIP3-H2-HT + 4566 72 6615 6616 # SOLV-2062-TIP3-OH2-OT SOLV-2062-TIP3-H1-HT + 4567 72 6615 6617 # SOLV-2062-TIP3-OH2-OT SOLV-2062-TIP3-H2-HT + 4568 72 6618 6619 # SOLV-2063-TIP3-OH2-OT SOLV-2063-TIP3-H1-HT + 4569 72 6618 6620 # SOLV-2063-TIP3-OH2-OT SOLV-2063-TIP3-H2-HT + 4570 72 6621 6622 # SOLV-2064-TIP3-OH2-OT SOLV-2064-TIP3-H1-HT + 4571 72 6621 6623 # SOLV-2064-TIP3-OH2-OT SOLV-2064-TIP3-H2-HT + 4572 72 6624 6625 # SOLV-2065-TIP3-OH2-OT SOLV-2065-TIP3-H1-HT + 4573 72 6624 6626 # SOLV-2065-TIP3-OH2-OT SOLV-2065-TIP3-H2-HT + 4574 72 6627 6628 # SOLV-2066-TIP3-OH2-OT SOLV-2066-TIP3-H1-HT + 4575 72 6627 6629 # SOLV-2066-TIP3-OH2-OT SOLV-2066-TIP3-H2-HT + 4576 72 6630 6631 # SOLV-2067-TIP3-OH2-OT SOLV-2067-TIP3-H1-HT + 4577 72 6630 6632 # SOLV-2067-TIP3-OH2-OT SOLV-2067-TIP3-H2-HT + 4578 72 6633 6634 # SOLV-2068-TIP3-OH2-OT SOLV-2068-TIP3-H1-HT + 4579 72 6633 6635 # SOLV-2068-TIP3-OH2-OT SOLV-2068-TIP3-H2-HT + 4580 72 6636 6637 # SOLV-2069-TIP3-OH2-OT SOLV-2069-TIP3-H1-HT + 4581 72 6636 6638 # SOLV-2069-TIP3-OH2-OT SOLV-2069-TIP3-H2-HT + 4582 72 6639 6640 # SOLV-2070-TIP3-OH2-OT SOLV-2070-TIP3-H1-HT + 4583 72 6639 6641 # SOLV-2070-TIP3-OH2-OT SOLV-2070-TIP3-H2-HT + 4584 72 6642 6643 # SOLV-2071-TIP3-OH2-OT SOLV-2071-TIP3-H1-HT + 4585 72 6642 6644 # SOLV-2071-TIP3-OH2-OT SOLV-2071-TIP3-H2-HT + 4586 72 6645 6646 # SOLV-2072-TIP3-OH2-OT SOLV-2072-TIP3-H1-HT + 4587 72 6645 6647 # SOLV-2072-TIP3-OH2-OT SOLV-2072-TIP3-H2-HT + 4588 72 6648 6649 # SOLV-2073-TIP3-OH2-OT SOLV-2073-TIP3-H1-HT + 4589 72 6648 6650 # SOLV-2073-TIP3-OH2-OT SOLV-2073-TIP3-H2-HT + 4590 72 6651 6652 # SOLV-2074-TIP3-OH2-OT SOLV-2074-TIP3-H1-HT + 4591 72 6651 6653 # SOLV-2074-TIP3-OH2-OT SOLV-2074-TIP3-H2-HT + 4592 72 6654 6655 # SOLV-2075-TIP3-OH2-OT SOLV-2075-TIP3-H1-HT + 4593 72 6654 6656 # SOLV-2075-TIP3-OH2-OT SOLV-2075-TIP3-H2-HT + 4594 72 6657 6658 # SOLV-2076-TIP3-OH2-OT SOLV-2076-TIP3-H1-HT + 4595 72 6657 6659 # SOLV-2076-TIP3-OH2-OT SOLV-2076-TIP3-H2-HT + 4596 72 6660 6661 # SOLV-2077-TIP3-OH2-OT SOLV-2077-TIP3-H1-HT + 4597 72 6660 6662 # SOLV-2077-TIP3-OH2-OT SOLV-2077-TIP3-H2-HT + 4598 72 6663 6664 # SOLV-2078-TIP3-OH2-OT SOLV-2078-TIP3-H1-HT + 4599 72 6663 6665 # SOLV-2078-TIP3-OH2-OT SOLV-2078-TIP3-H2-HT + 4600 72 6666 6667 # SOLV-2079-TIP3-OH2-OT SOLV-2079-TIP3-H1-HT + 4601 72 6666 6668 # SOLV-2079-TIP3-OH2-OT SOLV-2079-TIP3-H2-HT + 4602 72 6669 6670 # SOLV-2080-TIP3-OH2-OT SOLV-2080-TIP3-H1-HT + 4603 72 6669 6671 # SOLV-2080-TIP3-OH2-OT SOLV-2080-TIP3-H2-HT + 4604 72 6672 6673 # SOLV-2081-TIP3-OH2-OT SOLV-2081-TIP3-H1-HT + 4605 72 6672 6674 # SOLV-2081-TIP3-OH2-OT SOLV-2081-TIP3-H2-HT + 4606 72 6675 6676 # SOLV-2082-TIP3-OH2-OT SOLV-2082-TIP3-H1-HT + 4607 72 6675 6677 # SOLV-2082-TIP3-OH2-OT SOLV-2082-TIP3-H2-HT + 4608 72 6678 6679 # SOLV-2083-TIP3-OH2-OT SOLV-2083-TIP3-H1-HT + 4609 72 6678 6680 # SOLV-2083-TIP3-OH2-OT SOLV-2083-TIP3-H2-HT + 4610 72 6681 6682 # SOLV-2084-TIP3-OH2-OT SOLV-2084-TIP3-H1-HT + 4611 72 6681 6683 # SOLV-2084-TIP3-OH2-OT SOLV-2084-TIP3-H2-HT + 4612 72 6684 6685 # SOLV-2085-TIP3-OH2-OT SOLV-2085-TIP3-H1-HT + 4613 72 6684 6686 # SOLV-2085-TIP3-OH2-OT SOLV-2085-TIP3-H2-HT + 4614 72 6687 6688 # SOLV-2086-TIP3-OH2-OT SOLV-2086-TIP3-H1-HT + 4615 72 6687 6689 # SOLV-2086-TIP3-OH2-OT SOLV-2086-TIP3-H2-HT + 4616 72 6690 6691 # SOLV-2087-TIP3-OH2-OT SOLV-2087-TIP3-H1-HT + 4617 72 6690 6692 # SOLV-2087-TIP3-OH2-OT SOLV-2087-TIP3-H2-HT + 4618 72 6693 6694 # SOLV-2088-TIP3-OH2-OT SOLV-2088-TIP3-H1-HT + 4619 72 6693 6695 # SOLV-2088-TIP3-OH2-OT SOLV-2088-TIP3-H2-HT + 4620 72 6696 6697 # SOLV-2089-TIP3-OH2-OT SOLV-2089-TIP3-H1-HT + 4621 72 6696 6698 # SOLV-2089-TIP3-OH2-OT SOLV-2089-TIP3-H2-HT + 4622 72 6699 6700 # SOLV-2090-TIP3-OH2-OT SOLV-2090-TIP3-H1-HT + 4623 72 6699 6701 # SOLV-2090-TIP3-OH2-OT SOLV-2090-TIP3-H2-HT + 4624 72 6702 6703 # SOLV-2091-TIP3-OH2-OT SOLV-2091-TIP3-H1-HT + 4625 72 6702 6704 # SOLV-2091-TIP3-OH2-OT SOLV-2091-TIP3-H2-HT + 4626 72 6705 6706 # SOLV-2092-TIP3-OH2-OT SOLV-2092-TIP3-H1-HT + 4627 72 6705 6707 # SOLV-2092-TIP3-OH2-OT SOLV-2092-TIP3-H2-HT + 4628 72 6708 6709 # SOLV-2093-TIP3-OH2-OT SOLV-2093-TIP3-H1-HT + 4629 72 6708 6710 # SOLV-2093-TIP3-OH2-OT SOLV-2093-TIP3-H2-HT + 4630 72 6711 6712 # SOLV-2094-TIP3-OH2-OT SOLV-2094-TIP3-H1-HT + 4631 72 6711 6713 # SOLV-2094-TIP3-OH2-OT SOLV-2094-TIP3-H2-HT + 4632 72 6714 6715 # SOLV-2095-TIP3-OH2-OT SOLV-2095-TIP3-H1-HT + 4633 72 6714 6716 # SOLV-2095-TIP3-OH2-OT SOLV-2095-TIP3-H2-HT + 4634 72 6717 6718 # SOLV-2096-TIP3-OH2-OT SOLV-2096-TIP3-H1-HT + 4635 72 6717 6719 # SOLV-2096-TIP3-OH2-OT SOLV-2096-TIP3-H2-HT + 4636 72 6720 6721 # SOLV-2097-TIP3-OH2-OT SOLV-2097-TIP3-H1-HT + 4637 72 6720 6722 # SOLV-2097-TIP3-OH2-OT SOLV-2097-TIP3-H2-HT + 4638 72 6723 6724 # SOLV-2098-TIP3-OH2-OT SOLV-2098-TIP3-H1-HT + 4639 72 6723 6725 # SOLV-2098-TIP3-OH2-OT SOLV-2098-TIP3-H2-HT + 4640 72 6726 6727 # SOLV-2099-TIP3-OH2-OT SOLV-2099-TIP3-H1-HT + 4641 72 6726 6728 # SOLV-2099-TIP3-OH2-OT SOLV-2099-TIP3-H2-HT + 4642 72 6729 6730 # SOLV-2100-TIP3-OH2-OT SOLV-2100-TIP3-H1-HT + 4643 72 6729 6731 # SOLV-2100-TIP3-OH2-OT SOLV-2100-TIP3-H2-HT + 4644 72 6732 6733 # SOLV-2101-TIP3-OH2-OT SOLV-2101-TIP3-H1-HT + 4645 72 6732 6734 # SOLV-2101-TIP3-OH2-OT SOLV-2101-TIP3-H2-HT + 4646 72 6735 6736 # SOLV-2102-TIP3-OH2-OT SOLV-2102-TIP3-H1-HT + 4647 72 6735 6737 # SOLV-2102-TIP3-OH2-OT SOLV-2102-TIP3-H2-HT + 4648 72 6738 6739 # SOLV-2103-TIP3-OH2-OT SOLV-2103-TIP3-H1-HT + 4649 72 6738 6740 # SOLV-2103-TIP3-OH2-OT SOLV-2103-TIP3-H2-HT + 4650 72 6741 6742 # SOLV-2104-TIP3-OH2-OT SOLV-2104-TIP3-H1-HT + 4651 72 6741 6743 # SOLV-2104-TIP3-OH2-OT SOLV-2104-TIP3-H2-HT + 4652 72 6744 6745 # SOLV-2105-TIP3-OH2-OT SOLV-2105-TIP3-H1-HT + 4653 72 6744 6746 # SOLV-2105-TIP3-OH2-OT SOLV-2105-TIP3-H2-HT + 4654 72 6747 6748 # SOLV-2106-TIP3-OH2-OT SOLV-2106-TIP3-H1-HT + 4655 72 6747 6749 # SOLV-2106-TIP3-OH2-OT SOLV-2106-TIP3-H2-HT + 4656 72 6750 6751 # SOLV-2107-TIP3-OH2-OT SOLV-2107-TIP3-H1-HT + 4657 72 6750 6752 # SOLV-2107-TIP3-OH2-OT SOLV-2107-TIP3-H2-HT + 4658 72 6753 6754 # SOLV-2108-TIP3-OH2-OT SOLV-2108-TIP3-H1-HT + 4659 72 6753 6755 # SOLV-2108-TIP3-OH2-OT SOLV-2108-TIP3-H2-HT + 4660 72 6756 6757 # SOLV-2109-TIP3-OH2-OT SOLV-2109-TIP3-H1-HT + 4661 72 6756 6758 # SOLV-2109-TIP3-OH2-OT SOLV-2109-TIP3-H2-HT + 4662 72 6759 6760 # SOLV-2110-TIP3-OH2-OT SOLV-2110-TIP3-H1-HT + 4663 72 6759 6761 # SOLV-2110-TIP3-OH2-OT SOLV-2110-TIP3-H2-HT + 4664 72 6762 6763 # SOLV-2111-TIP3-OH2-OT SOLV-2111-TIP3-H1-HT + 4665 72 6762 6764 # SOLV-2111-TIP3-OH2-OT SOLV-2111-TIP3-H2-HT + 4666 72 6765 6766 # SOLV-2112-TIP3-OH2-OT SOLV-2112-TIP3-H1-HT + 4667 72 6765 6767 # SOLV-2112-TIP3-OH2-OT SOLV-2112-TIP3-H2-HT + 4668 72 6768 6769 # SOLV-2113-TIP3-OH2-OT SOLV-2113-TIP3-H1-HT + 4669 72 6768 6770 # SOLV-2113-TIP3-OH2-OT SOLV-2113-TIP3-H2-HT + 4670 72 6771 6772 # SOLV-2114-TIP3-OH2-OT SOLV-2114-TIP3-H1-HT + 4671 72 6771 6773 # SOLV-2114-TIP3-OH2-OT SOLV-2114-TIP3-H2-HT + 4672 72 6774 6775 # SOLV-2115-TIP3-OH2-OT SOLV-2115-TIP3-H1-HT + 4673 72 6774 6776 # SOLV-2115-TIP3-OH2-OT SOLV-2115-TIP3-H2-HT + 4674 72 6777 6778 # SOLV-2116-TIP3-OH2-OT SOLV-2116-TIP3-H1-HT + 4675 72 6777 6779 # SOLV-2116-TIP3-OH2-OT SOLV-2116-TIP3-H2-HT + 4676 72 6780 6781 # SOLV-2117-TIP3-OH2-OT SOLV-2117-TIP3-H1-HT + 4677 72 6780 6782 # SOLV-2117-TIP3-OH2-OT SOLV-2117-TIP3-H2-HT + 4678 72 6783 6784 # SOLV-2118-TIP3-OH2-OT SOLV-2118-TIP3-H1-HT + 4679 72 6783 6785 # SOLV-2118-TIP3-OH2-OT SOLV-2118-TIP3-H2-HT + 4680 72 6786 6787 # SOLV-2119-TIP3-OH2-OT SOLV-2119-TIP3-H1-HT + 4681 72 6786 6788 # SOLV-2119-TIP3-OH2-OT SOLV-2119-TIP3-H2-HT + 4682 72 6789 6790 # SOLV-2120-TIP3-OH2-OT SOLV-2120-TIP3-H1-HT + 4683 72 6789 6791 # SOLV-2120-TIP3-OH2-OT SOLV-2120-TIP3-H2-HT + 4684 72 6792 6793 # SOLV-2121-TIP3-OH2-OT SOLV-2121-TIP3-H1-HT + 4685 72 6792 6794 # SOLV-2121-TIP3-OH2-OT SOLV-2121-TIP3-H2-HT + 4686 72 6795 6796 # SOLV-2122-TIP3-OH2-OT SOLV-2122-TIP3-H1-HT + 4687 72 6795 6797 # SOLV-2122-TIP3-OH2-OT SOLV-2122-TIP3-H2-HT + 4688 72 6798 6799 # SOLV-2123-TIP3-OH2-OT SOLV-2123-TIP3-H1-HT + 4689 72 6798 6800 # SOLV-2123-TIP3-OH2-OT SOLV-2123-TIP3-H2-HT + 4690 72 6801 6802 # SOLV-2124-TIP3-OH2-OT SOLV-2124-TIP3-H1-HT + 4691 72 6801 6803 # SOLV-2124-TIP3-OH2-OT SOLV-2124-TIP3-H2-HT + 4692 72 6804 6805 # SOLV-2125-TIP3-OH2-OT SOLV-2125-TIP3-H1-HT + 4693 72 6804 6806 # SOLV-2125-TIP3-OH2-OT SOLV-2125-TIP3-H2-HT + 4694 72 6807 6808 # SOLV-2126-TIP3-OH2-OT SOLV-2126-TIP3-H1-HT + 4695 72 6807 6809 # SOLV-2126-TIP3-OH2-OT SOLV-2126-TIP3-H2-HT + 4696 72 6810 6811 # SOLV-2127-TIP3-OH2-OT SOLV-2127-TIP3-H1-HT + 4697 72 6810 6812 # SOLV-2127-TIP3-OH2-OT SOLV-2127-TIP3-H2-HT + 4698 72 6813 6814 # SOLV-2128-TIP3-OH2-OT SOLV-2128-TIP3-H1-HT + 4699 72 6813 6815 # SOLV-2128-TIP3-OH2-OT SOLV-2128-TIP3-H2-HT + 4700 72 6816 6817 # SOLV-2129-TIP3-OH2-OT SOLV-2129-TIP3-H1-HT + 4701 72 6816 6818 # SOLV-2129-TIP3-OH2-OT SOLV-2129-TIP3-H2-HT + 4702 72 6819 6820 # SOLV-2130-TIP3-OH2-OT SOLV-2130-TIP3-H1-HT + 4703 72 6819 6821 # SOLV-2130-TIP3-OH2-OT SOLV-2130-TIP3-H2-HT + 4704 72 6822 6823 # SOLV-2131-TIP3-OH2-OT SOLV-2131-TIP3-H1-HT + 4705 72 6822 6824 # SOLV-2131-TIP3-OH2-OT SOLV-2131-TIP3-H2-HT + 4706 72 6825 6826 # SOLV-2132-TIP3-OH2-OT SOLV-2132-TIP3-H1-HT + 4707 72 6825 6827 # SOLV-2132-TIP3-OH2-OT SOLV-2132-TIP3-H2-HT + 4708 72 6828 6829 # SOLV-2133-TIP3-OH2-OT SOLV-2133-TIP3-H1-HT + 4709 72 6828 6830 # SOLV-2133-TIP3-OH2-OT SOLV-2133-TIP3-H2-HT + 4710 72 6831 6832 # SOLV-2134-TIP3-OH2-OT SOLV-2134-TIP3-H1-HT + 4711 72 6831 6833 # SOLV-2134-TIP3-OH2-OT SOLV-2134-TIP3-H2-HT + 4712 72 6834 6835 # SOLV-2135-TIP3-OH2-OT SOLV-2135-TIP3-H1-HT + 4713 72 6834 6836 # SOLV-2135-TIP3-OH2-OT SOLV-2135-TIP3-H2-HT + 4714 72 6837 6838 # SOLV-2136-TIP3-OH2-OT SOLV-2136-TIP3-H1-HT + 4715 72 6837 6839 # SOLV-2136-TIP3-OH2-OT SOLV-2136-TIP3-H2-HT + 4716 72 6840 6841 # SOLV-2137-TIP3-OH2-OT SOLV-2137-TIP3-H1-HT + 4717 72 6840 6842 # SOLV-2137-TIP3-OH2-OT SOLV-2137-TIP3-H2-HT + 4718 72 6843 6844 # SOLV-2138-TIP3-OH2-OT SOLV-2138-TIP3-H1-HT + 4719 72 6843 6845 # SOLV-2138-TIP3-OH2-OT SOLV-2138-TIP3-H2-HT + 4720 72 6846 6847 # SOLV-2139-TIP3-OH2-OT SOLV-2139-TIP3-H1-HT + 4721 72 6846 6848 # SOLV-2139-TIP3-OH2-OT SOLV-2139-TIP3-H2-HT + 4722 72 6849 6850 # SOLV-2140-TIP3-OH2-OT SOLV-2140-TIP3-H1-HT + 4723 72 6849 6851 # SOLV-2140-TIP3-OH2-OT SOLV-2140-TIP3-H2-HT + 4724 72 6852 6853 # SOLV-2141-TIP3-OH2-OT SOLV-2141-TIP3-H1-HT + 4725 72 6852 6854 # SOLV-2141-TIP3-OH2-OT SOLV-2141-TIP3-H2-HT + 4726 72 6855 6856 # SOLV-2142-TIP3-OH2-OT SOLV-2142-TIP3-H1-HT + 4727 72 6855 6857 # SOLV-2142-TIP3-OH2-OT SOLV-2142-TIP3-H2-HT + 4728 72 6858 6859 # SOLV-2143-TIP3-OH2-OT SOLV-2143-TIP3-H1-HT + 4729 72 6858 6860 # SOLV-2143-TIP3-OH2-OT SOLV-2143-TIP3-H2-HT + 4730 72 6861 6862 # SOLV-2144-TIP3-OH2-OT SOLV-2144-TIP3-H1-HT + 4731 72 6861 6863 # SOLV-2144-TIP3-OH2-OT SOLV-2144-TIP3-H2-HT + 4732 72 6864 6865 # SOLV-2145-TIP3-OH2-OT SOLV-2145-TIP3-H1-HT + 4733 72 6864 6866 # SOLV-2145-TIP3-OH2-OT SOLV-2145-TIP3-H2-HT + 4734 72 6867 6868 # SOLV-2146-TIP3-OH2-OT SOLV-2146-TIP3-H1-HT + 4735 72 6867 6869 # SOLV-2146-TIP3-OH2-OT SOLV-2146-TIP3-H2-HT + 4736 72 6870 6871 # SOLV-2147-TIP3-OH2-OT SOLV-2147-TIP3-H1-HT + 4737 72 6870 6872 # SOLV-2147-TIP3-OH2-OT SOLV-2147-TIP3-H2-HT + 4738 72 6873 6874 # SOLV-2148-TIP3-OH2-OT SOLV-2148-TIP3-H1-HT + 4739 72 6873 6875 # SOLV-2148-TIP3-OH2-OT SOLV-2148-TIP3-H2-HT + 4740 72 6876 6877 # SOLV-2149-TIP3-OH2-OT SOLV-2149-TIP3-H1-HT + 4741 72 6876 6878 # SOLV-2149-TIP3-OH2-OT SOLV-2149-TIP3-H2-HT + 4742 72 6879 6880 # SOLV-2150-TIP3-OH2-OT SOLV-2150-TIP3-H1-HT + 4743 72 6879 6881 # SOLV-2150-TIP3-OH2-OT SOLV-2150-TIP3-H2-HT + 4744 72 6882 6883 # SOLV-2151-TIP3-OH2-OT SOLV-2151-TIP3-H1-HT + 4745 72 6882 6884 # SOLV-2151-TIP3-OH2-OT SOLV-2151-TIP3-H2-HT + 4746 72 6885 6886 # SOLV-2152-TIP3-OH2-OT SOLV-2152-TIP3-H1-HT + 4747 72 6885 6887 # SOLV-2152-TIP3-OH2-OT SOLV-2152-TIP3-H2-HT + 4748 72 6888 6889 # SOLV-2153-TIP3-OH2-OT SOLV-2153-TIP3-H1-HT + 4749 72 6888 6890 # SOLV-2153-TIP3-OH2-OT SOLV-2153-TIP3-H2-HT + 4750 72 6891 6892 # SOLV-2154-TIP3-OH2-OT SOLV-2154-TIP3-H1-HT + 4751 72 6891 6893 # SOLV-2154-TIP3-OH2-OT SOLV-2154-TIP3-H2-HT + 4752 72 6894 6895 # SOLV-2155-TIP3-OH2-OT SOLV-2155-TIP3-H1-HT + 4753 72 6894 6896 # SOLV-2155-TIP3-OH2-OT SOLV-2155-TIP3-H2-HT + 4754 72 6897 6898 # SOLV-2156-TIP3-OH2-OT SOLV-2156-TIP3-H1-HT + 4755 72 6897 6899 # SOLV-2156-TIP3-OH2-OT SOLV-2156-TIP3-H2-HT + 4756 72 6900 6901 # SOLV-2157-TIP3-OH2-OT SOLV-2157-TIP3-H1-HT + 4757 72 6900 6902 # SOLV-2157-TIP3-OH2-OT SOLV-2157-TIP3-H2-HT + 4758 72 6903 6904 # SOLV-2158-TIP3-OH2-OT SOLV-2158-TIP3-H1-HT + 4759 72 6903 6905 # SOLV-2158-TIP3-OH2-OT SOLV-2158-TIP3-H2-HT + 4760 72 6906 6907 # SOLV-2159-TIP3-OH2-OT SOLV-2159-TIP3-H1-HT + 4761 72 6906 6908 # SOLV-2159-TIP3-OH2-OT SOLV-2159-TIP3-H2-HT + 4762 72 6909 6910 # SOLV-2160-TIP3-OH2-OT SOLV-2160-TIP3-H1-HT + 4763 72 6909 6911 # SOLV-2160-TIP3-OH2-OT SOLV-2160-TIP3-H2-HT + 4764 72 6912 6913 # SOLV-2161-TIP3-OH2-OT SOLV-2161-TIP3-H1-HT + 4765 72 6912 6914 # SOLV-2161-TIP3-OH2-OT SOLV-2161-TIP3-H2-HT + 4766 72 6915 6916 # SOLV-2162-TIP3-OH2-OT SOLV-2162-TIP3-H1-HT + 4767 72 6915 6917 # SOLV-2162-TIP3-OH2-OT SOLV-2162-TIP3-H2-HT + 4768 72 6918 6919 # SOLV-2163-TIP3-OH2-OT SOLV-2163-TIP3-H1-HT + 4769 72 6918 6920 # SOLV-2163-TIP3-OH2-OT SOLV-2163-TIP3-H2-HT + 4770 72 6921 6922 # SOLV-2164-TIP3-OH2-OT SOLV-2164-TIP3-H1-HT + 4771 72 6921 6923 # SOLV-2164-TIP3-OH2-OT SOLV-2164-TIP3-H2-HT + 4772 72 6924 6925 # SOLV-2165-TIP3-OH2-OT SOLV-2165-TIP3-H1-HT + 4773 72 6924 6926 # SOLV-2165-TIP3-OH2-OT SOLV-2165-TIP3-H2-HT + 4774 72 6927 6928 # SOLV-2166-TIP3-OH2-OT SOLV-2166-TIP3-H1-HT + 4775 72 6927 6929 # SOLV-2166-TIP3-OH2-OT SOLV-2166-TIP3-H2-HT + 4776 72 6930 6931 # SOLV-2167-TIP3-OH2-OT SOLV-2167-TIP3-H1-HT + 4777 72 6930 6932 # SOLV-2167-TIP3-OH2-OT SOLV-2167-TIP3-H2-HT + 4778 72 6933 6934 # SOLV-2168-TIP3-OH2-OT SOLV-2168-TIP3-H1-HT + 4779 72 6933 6935 # SOLV-2168-TIP3-OH2-OT SOLV-2168-TIP3-H2-HT + 4780 72 6936 6937 # SOLV-2169-TIP3-OH2-OT SOLV-2169-TIP3-H1-HT + 4781 72 6936 6938 # SOLV-2169-TIP3-OH2-OT SOLV-2169-TIP3-H2-HT + 4782 72 6939 6940 # SOLV-2170-TIP3-OH2-OT SOLV-2170-TIP3-H1-HT + 4783 72 6939 6941 # SOLV-2170-TIP3-OH2-OT SOLV-2170-TIP3-H2-HT + 4784 72 6942 6943 # SOLV-2171-TIP3-OH2-OT SOLV-2171-TIP3-H1-HT + 4785 72 6942 6944 # SOLV-2171-TIP3-OH2-OT SOLV-2171-TIP3-H2-HT + 4786 72 6945 6946 # SOLV-2172-TIP3-OH2-OT SOLV-2172-TIP3-H1-HT + 4787 72 6945 6947 # SOLV-2172-TIP3-OH2-OT SOLV-2172-TIP3-H2-HT + 4788 72 6948 6949 # SOLV-2173-TIP3-OH2-OT SOLV-2173-TIP3-H1-HT + 4789 72 6948 6950 # SOLV-2173-TIP3-OH2-OT SOLV-2173-TIP3-H2-HT + 4790 72 6951 6952 # SOLV-2174-TIP3-OH2-OT SOLV-2174-TIP3-H1-HT + 4791 72 6951 6953 # SOLV-2174-TIP3-OH2-OT SOLV-2174-TIP3-H2-HT + 4792 72 6954 6955 # SOLV-2175-TIP3-OH2-OT SOLV-2175-TIP3-H1-HT + 4793 72 6954 6956 # SOLV-2175-TIP3-OH2-OT SOLV-2175-TIP3-H2-HT + 4794 72 6957 6958 # SOLV-2176-TIP3-OH2-OT SOLV-2176-TIP3-H1-HT + 4795 72 6957 6959 # SOLV-2176-TIP3-OH2-OT SOLV-2176-TIP3-H2-HT + 4796 72 6960 6961 # SOLV-2177-TIP3-OH2-OT SOLV-2177-TIP3-H1-HT + 4797 72 6960 6962 # SOLV-2177-TIP3-OH2-OT SOLV-2177-TIP3-H2-HT + 4798 72 6963 6964 # SOLV-2178-TIP3-OH2-OT SOLV-2178-TIP3-H1-HT + 4799 72 6963 6965 # SOLV-2178-TIP3-OH2-OT SOLV-2178-TIP3-H2-HT + 4800 72 6966 6967 # SOLV-2179-TIP3-OH2-OT SOLV-2179-TIP3-H1-HT + 4801 72 6966 6968 # SOLV-2179-TIP3-OH2-OT SOLV-2179-TIP3-H2-HT + 4802 72 6969 6970 # SOLV-2180-TIP3-OH2-OT SOLV-2180-TIP3-H1-HT + 4803 72 6969 6971 # SOLV-2180-TIP3-OH2-OT SOLV-2180-TIP3-H2-HT + 4804 72 6972 6973 # SOLV-2181-TIP3-OH2-OT SOLV-2181-TIP3-H1-HT + 4805 72 6972 6974 # SOLV-2181-TIP3-OH2-OT SOLV-2181-TIP3-H2-HT + 4806 72 6975 6976 # SOLV-2182-TIP3-OH2-OT SOLV-2182-TIP3-H1-HT + 4807 72 6975 6977 # SOLV-2182-TIP3-OH2-OT SOLV-2182-TIP3-H2-HT + 4808 72 6978 6979 # SOLV-2183-TIP3-OH2-OT SOLV-2183-TIP3-H1-HT + 4809 72 6978 6980 # SOLV-2183-TIP3-OH2-OT SOLV-2183-TIP3-H2-HT + 4810 72 6981 6982 # SOLV-2184-TIP3-OH2-OT SOLV-2184-TIP3-H1-HT + 4811 72 6981 6983 # SOLV-2184-TIP3-OH2-OT SOLV-2184-TIP3-H2-HT + 4812 72 6984 6985 # SOLV-2185-TIP3-OH2-OT SOLV-2185-TIP3-H1-HT + 4813 72 6984 6986 # SOLV-2185-TIP3-OH2-OT SOLV-2185-TIP3-H2-HT + 4814 72 6987 6988 # SOLV-2186-TIP3-OH2-OT SOLV-2186-TIP3-H1-HT + 4815 72 6987 6989 # SOLV-2186-TIP3-OH2-OT SOLV-2186-TIP3-H2-HT + 4816 72 6990 6991 # SOLV-2187-TIP3-OH2-OT SOLV-2187-TIP3-H1-HT + 4817 72 6990 6992 # SOLV-2187-TIP3-OH2-OT SOLV-2187-TIP3-H2-HT + 4818 72 6993 6994 # SOLV-2188-TIP3-OH2-OT SOLV-2188-TIP3-H1-HT + 4819 72 6993 6995 # SOLV-2188-TIP3-OH2-OT SOLV-2188-TIP3-H2-HT + 4820 72 6996 6997 # SOLV-2189-TIP3-OH2-OT SOLV-2189-TIP3-H1-HT + 4821 72 6996 6998 # SOLV-2189-TIP3-OH2-OT SOLV-2189-TIP3-H2-HT + 4822 72 6999 7000 # SOLV-2190-TIP3-OH2-OT SOLV-2190-TIP3-H1-HT + 4823 72 6999 7001 # SOLV-2190-TIP3-OH2-OT SOLV-2190-TIP3-H2-HT + 4824 72 7002 7003 # SOLV-2191-TIP3-OH2-OT SOLV-2191-TIP3-H1-HT + 4825 72 7002 7004 # SOLV-2191-TIP3-OH2-OT SOLV-2191-TIP3-H2-HT + 4826 72 7005 7006 # SOLV-2192-TIP3-OH2-OT SOLV-2192-TIP3-H1-HT + 4827 72 7005 7007 # SOLV-2192-TIP3-OH2-OT SOLV-2192-TIP3-H2-HT + 4828 72 7008 7009 # SOLV-2193-TIP3-OH2-OT SOLV-2193-TIP3-H1-HT + 4829 72 7008 7010 # SOLV-2193-TIP3-OH2-OT SOLV-2193-TIP3-H2-HT + 4830 72 7011 7012 # SOLV-2194-TIP3-OH2-OT SOLV-2194-TIP3-H1-HT + 4831 72 7011 7013 # SOLV-2194-TIP3-OH2-OT SOLV-2194-TIP3-H2-HT + 4832 72 7014 7015 # SOLV-2195-TIP3-OH2-OT SOLV-2195-TIP3-H1-HT + 4833 72 7014 7016 # SOLV-2195-TIP3-OH2-OT SOLV-2195-TIP3-H2-HT + 4834 72 7017 7018 # SOLV-2196-TIP3-OH2-OT SOLV-2196-TIP3-H1-HT + 4835 72 7017 7019 # SOLV-2196-TIP3-OH2-OT SOLV-2196-TIP3-H2-HT + 4836 72 7020 7021 # SOLV-2197-TIP3-OH2-OT SOLV-2197-TIP3-H1-HT + 4837 72 7020 7022 # SOLV-2197-TIP3-OH2-OT SOLV-2197-TIP3-H2-HT + 4838 72 7023 7024 # SOLV-2198-TIP3-OH2-OT SOLV-2198-TIP3-H1-HT + 4839 72 7023 7025 # SOLV-2198-TIP3-OH2-OT SOLV-2198-TIP3-H2-HT + 4840 72 7026 7027 # SOLV-2199-TIP3-OH2-OT SOLV-2199-TIP3-H1-HT + 4841 72 7026 7028 # SOLV-2199-TIP3-OH2-OT SOLV-2199-TIP3-H2-HT + 4842 72 7029 7030 # SOLV-2200-TIP3-OH2-OT SOLV-2200-TIP3-H1-HT + 4843 72 7029 7031 # SOLV-2200-TIP3-OH2-OT SOLV-2200-TIP3-H2-HT + 4844 72 7032 7033 # SOLV-2201-TIP3-OH2-OT SOLV-2201-TIP3-H1-HT + 4845 72 7032 7034 # SOLV-2201-TIP3-OH2-OT SOLV-2201-TIP3-H2-HT + 4846 72 7035 7036 # SOLV-2202-TIP3-OH2-OT SOLV-2202-TIP3-H1-HT + 4847 72 7035 7037 # SOLV-2202-TIP3-OH2-OT SOLV-2202-TIP3-H2-HT + 4848 72 7038 7039 # SOLV-2203-TIP3-OH2-OT SOLV-2203-TIP3-H1-HT + 4849 72 7038 7040 # SOLV-2203-TIP3-OH2-OT SOLV-2203-TIP3-H2-HT + 4850 72 7041 7042 # SOLV-2204-TIP3-OH2-OT SOLV-2204-TIP3-H1-HT + 4851 72 7041 7043 # SOLV-2204-TIP3-OH2-OT SOLV-2204-TIP3-H2-HT + 4852 72 7044 7045 # SOLV-2205-TIP3-OH2-OT SOLV-2205-TIP3-H1-HT + 4853 72 7044 7046 # SOLV-2205-TIP3-OH2-OT SOLV-2205-TIP3-H2-HT + 4854 72 7047 7048 # SOLV-2206-TIP3-OH2-OT SOLV-2206-TIP3-H1-HT + 4855 72 7047 7049 # SOLV-2206-TIP3-OH2-OT SOLV-2206-TIP3-H2-HT + 4856 72 7050 7051 # SOLV-2207-TIP3-OH2-OT SOLV-2207-TIP3-H1-HT + 4857 72 7050 7052 # SOLV-2207-TIP3-OH2-OT SOLV-2207-TIP3-H2-HT + 4858 72 7053 7054 # SOLV-2208-TIP3-OH2-OT SOLV-2208-TIP3-H1-HT + 4859 72 7053 7055 # SOLV-2208-TIP3-OH2-OT SOLV-2208-TIP3-H2-HT + 4860 72 7056 7057 # SOLV-2209-TIP3-OH2-OT SOLV-2209-TIP3-H1-HT + 4861 72 7056 7058 # SOLV-2209-TIP3-OH2-OT SOLV-2209-TIP3-H2-HT + 4862 72 7059 7060 # SOLV-2210-TIP3-OH2-OT SOLV-2210-TIP3-H1-HT + 4863 72 7059 7061 # SOLV-2210-TIP3-OH2-OT SOLV-2210-TIP3-H2-HT + 4864 72 7062 7063 # SOLV-2211-TIP3-OH2-OT SOLV-2211-TIP3-H1-HT + 4865 72 7062 7064 # SOLV-2211-TIP3-OH2-OT SOLV-2211-TIP3-H2-HT + 4866 72 7065 7066 # SOLV-2212-TIP3-OH2-OT SOLV-2212-TIP3-H1-HT + 4867 72 7065 7067 # SOLV-2212-TIP3-OH2-OT SOLV-2212-TIP3-H2-HT + 4868 72 7068 7069 # SOLV-2213-TIP3-OH2-OT SOLV-2213-TIP3-H1-HT + 4869 72 7068 7070 # SOLV-2213-TIP3-OH2-OT SOLV-2213-TIP3-H2-HT + 4870 72 7071 7072 # SOLV-2214-TIP3-OH2-OT SOLV-2214-TIP3-H1-HT + 4871 72 7071 7073 # SOLV-2214-TIP3-OH2-OT SOLV-2214-TIP3-H2-HT + 4872 72 7074 7075 # SOLV-2215-TIP3-OH2-OT SOLV-2215-TIP3-H1-HT + 4873 72 7074 7076 # SOLV-2215-TIP3-OH2-OT SOLV-2215-TIP3-H2-HT + 4874 72 7077 7078 # SOLV-2216-TIP3-OH2-OT SOLV-2216-TIP3-H1-HT + 4875 72 7077 7079 # SOLV-2216-TIP3-OH2-OT SOLV-2216-TIP3-H2-HT + 4876 72 7080 7081 # SOLV-2217-TIP3-OH2-OT SOLV-2217-TIP3-H1-HT + 4877 72 7080 7082 # SOLV-2217-TIP3-OH2-OT SOLV-2217-TIP3-H2-HT + 4878 72 7083 7084 # SOLV-2218-TIP3-OH2-OT SOLV-2218-TIP3-H1-HT + 4879 72 7083 7085 # SOLV-2218-TIP3-OH2-OT SOLV-2218-TIP3-H2-HT + 4880 72 7086 7087 # SOLV-2219-TIP3-OH2-OT SOLV-2219-TIP3-H1-HT + 4881 72 7086 7088 # SOLV-2219-TIP3-OH2-OT SOLV-2219-TIP3-H2-HT + 4882 72 7089 7090 # SOLV-2220-TIP3-OH2-OT SOLV-2220-TIP3-H1-HT + 4883 72 7089 7091 # SOLV-2220-TIP3-OH2-OT SOLV-2220-TIP3-H2-HT + 4884 72 7092 7093 # SOLV-2221-TIP3-OH2-OT SOLV-2221-TIP3-H1-HT + 4885 72 7092 7094 # SOLV-2221-TIP3-OH2-OT SOLV-2221-TIP3-H2-HT + 4886 72 7095 7096 # SOLV-2222-TIP3-OH2-OT SOLV-2222-TIP3-H1-HT + 4887 72 7095 7097 # SOLV-2222-TIP3-OH2-OT SOLV-2222-TIP3-H2-HT + 4888 72 7098 7099 # SOLV-2223-TIP3-OH2-OT SOLV-2223-TIP3-H1-HT + 4889 72 7098 7100 # SOLV-2223-TIP3-OH2-OT SOLV-2223-TIP3-H2-HT + 4890 72 7101 7102 # SOLV-2224-TIP3-OH2-OT SOLV-2224-TIP3-H1-HT + 4891 72 7101 7103 # SOLV-2224-TIP3-OH2-OT SOLV-2224-TIP3-H2-HT + 4892 72 7104 7105 # SOLV-2225-TIP3-OH2-OT SOLV-2225-TIP3-H1-HT + 4893 72 7104 7106 # SOLV-2225-TIP3-OH2-OT SOLV-2225-TIP3-H2-HT + 4894 72 7107 7108 # SOLV-2226-TIP3-OH2-OT SOLV-2226-TIP3-H1-HT + 4895 72 7107 7109 # SOLV-2226-TIP3-OH2-OT SOLV-2226-TIP3-H2-HT + 4896 72 7110 7111 # SOLV-2227-TIP3-OH2-OT SOLV-2227-TIP3-H1-HT + 4897 72 7110 7112 # SOLV-2227-TIP3-OH2-OT SOLV-2227-TIP3-H2-HT + 4898 72 7113 7114 # SOLV-2228-TIP3-OH2-OT SOLV-2228-TIP3-H1-HT + 4899 72 7113 7115 # SOLV-2228-TIP3-OH2-OT SOLV-2228-TIP3-H2-HT + 4900 72 7116 7117 # SOLV-2229-TIP3-OH2-OT SOLV-2229-TIP3-H1-HT + 4901 72 7116 7118 # SOLV-2229-TIP3-OH2-OT SOLV-2229-TIP3-H2-HT + 4902 72 7119 7120 # SOLV-2230-TIP3-OH2-OT SOLV-2230-TIP3-H1-HT + 4903 72 7119 7121 # SOLV-2230-TIP3-OH2-OT SOLV-2230-TIP3-H2-HT + 4904 72 7122 7123 # SOLV-2231-TIP3-OH2-OT SOLV-2231-TIP3-H1-HT + 4905 72 7122 7124 # SOLV-2231-TIP3-OH2-OT SOLV-2231-TIP3-H2-HT + 4906 72 7125 7126 # SOLV-2232-TIP3-OH2-OT SOLV-2232-TIP3-H1-HT + 4907 72 7125 7127 # SOLV-2232-TIP3-OH2-OT SOLV-2232-TIP3-H2-HT + 4908 72 7128 7129 # SOLV-2233-TIP3-OH2-OT SOLV-2233-TIP3-H1-HT + 4909 72 7128 7130 # SOLV-2233-TIP3-OH2-OT SOLV-2233-TIP3-H2-HT + 4910 72 7131 7132 # SOLV-2234-TIP3-OH2-OT SOLV-2234-TIP3-H1-HT + 4911 72 7131 7133 # SOLV-2234-TIP3-OH2-OT SOLV-2234-TIP3-H2-HT + 4912 72 7134 7135 # SOLV-2235-TIP3-OH2-OT SOLV-2235-TIP3-H1-HT + 4913 72 7134 7136 # SOLV-2235-TIP3-OH2-OT SOLV-2235-TIP3-H2-HT + 4914 72 7137 7138 # SOLV-2236-TIP3-OH2-OT SOLV-2236-TIP3-H1-HT + 4915 72 7137 7139 # SOLV-2236-TIP3-OH2-OT SOLV-2236-TIP3-H2-HT + 4916 72 7140 7141 # SOLV-2237-TIP3-OH2-OT SOLV-2237-TIP3-H1-HT + 4917 72 7140 7142 # SOLV-2237-TIP3-OH2-OT SOLV-2237-TIP3-H2-HT + 4918 72 7143 7144 # SOLV-2238-TIP3-OH2-OT SOLV-2238-TIP3-H1-HT + 4919 72 7143 7145 # SOLV-2238-TIP3-OH2-OT SOLV-2238-TIP3-H2-HT + 4920 72 7146 7147 # SOLV-2239-TIP3-OH2-OT SOLV-2239-TIP3-H1-HT + 4921 72 7146 7148 # SOLV-2239-TIP3-OH2-OT SOLV-2239-TIP3-H2-HT + 4922 72 7149 7150 # SOLV-2240-TIP3-OH2-OT SOLV-2240-TIP3-H1-HT + 4923 72 7149 7151 # SOLV-2240-TIP3-OH2-OT SOLV-2240-TIP3-H2-HT + 4924 72 7152 7153 # SOLV-2241-TIP3-OH2-OT SOLV-2241-TIP3-H1-HT + 4925 72 7152 7154 # SOLV-2241-TIP3-OH2-OT SOLV-2241-TIP3-H2-HT + 4926 72 7155 7156 # SOLV-2242-TIP3-OH2-OT SOLV-2242-TIP3-H1-HT + 4927 72 7155 7157 # SOLV-2242-TIP3-OH2-OT SOLV-2242-TIP3-H2-HT + 4928 72 7158 7159 # SOLV-2243-TIP3-OH2-OT SOLV-2243-TIP3-H1-HT + 4929 72 7158 7160 # SOLV-2243-TIP3-OH2-OT SOLV-2243-TIP3-H2-HT + 4930 72 7161 7162 # SOLV-2244-TIP3-OH2-OT SOLV-2244-TIP3-H1-HT + 4931 72 7161 7163 # SOLV-2244-TIP3-OH2-OT SOLV-2244-TIP3-H2-HT + 4932 72 7164 7165 # SOLV-2245-TIP3-OH2-OT SOLV-2245-TIP3-H1-HT + 4933 72 7164 7166 # SOLV-2245-TIP3-OH2-OT SOLV-2245-TIP3-H2-HT + 4934 72 7167 7168 # SOLV-2246-TIP3-OH2-OT SOLV-2246-TIP3-H1-HT + 4935 72 7167 7169 # SOLV-2246-TIP3-OH2-OT SOLV-2246-TIP3-H2-HT + 4936 72 7170 7171 # SOLV-2247-TIP3-OH2-OT SOLV-2247-TIP3-H1-HT + 4937 72 7170 7172 # SOLV-2247-TIP3-OH2-OT SOLV-2247-TIP3-H2-HT + 4938 72 7173 7174 # SOLV-2248-TIP3-OH2-OT SOLV-2248-TIP3-H1-HT + 4939 72 7173 7175 # SOLV-2248-TIP3-OH2-OT SOLV-2248-TIP3-H2-HT + 4940 72 7176 7177 # SOLV-2249-TIP3-OH2-OT SOLV-2249-TIP3-H1-HT + 4941 72 7176 7178 # SOLV-2249-TIP3-OH2-OT SOLV-2249-TIP3-H2-HT + 4942 72 7179 7180 # SOLV-2250-TIP3-OH2-OT SOLV-2250-TIP3-H1-HT + 4943 72 7179 7181 # SOLV-2250-TIP3-OH2-OT SOLV-2250-TIP3-H2-HT + 4944 72 7182 7183 # SOLV-2251-TIP3-OH2-OT SOLV-2251-TIP3-H1-HT + 4945 72 7182 7184 # SOLV-2251-TIP3-OH2-OT SOLV-2251-TIP3-H2-HT + 4946 72 7185 7186 # SOLV-2252-TIP3-OH2-OT SOLV-2252-TIP3-H1-HT + 4947 72 7185 7187 # SOLV-2252-TIP3-OH2-OT SOLV-2252-TIP3-H2-HT + 4948 72 7188 7189 # SOLV-2253-TIP3-OH2-OT SOLV-2253-TIP3-H1-HT + 4949 72 7188 7190 # SOLV-2253-TIP3-OH2-OT SOLV-2253-TIP3-H2-HT + 4950 72 7191 7192 # SOLV-2254-TIP3-OH2-OT SOLV-2254-TIP3-H1-HT + 4951 72 7191 7193 # SOLV-2254-TIP3-OH2-OT SOLV-2254-TIP3-H2-HT + 4952 72 7194 7195 # SOLV-2255-TIP3-OH2-OT SOLV-2255-TIP3-H1-HT + 4953 72 7194 7196 # SOLV-2255-TIP3-OH2-OT SOLV-2255-TIP3-H2-HT + 4954 72 7197 7198 # SOLV-2256-TIP3-OH2-OT SOLV-2256-TIP3-H1-HT + 4955 72 7197 7199 # SOLV-2256-TIP3-OH2-OT SOLV-2256-TIP3-H2-HT + 4956 72 7200 7201 # SOLV-2257-TIP3-OH2-OT SOLV-2257-TIP3-H1-HT + 4957 72 7200 7202 # SOLV-2257-TIP3-OH2-OT SOLV-2257-TIP3-H2-HT + 4958 72 7203 7204 # SOLV-2258-TIP3-OH2-OT SOLV-2258-TIP3-H1-HT + 4959 72 7203 7205 # SOLV-2258-TIP3-OH2-OT SOLV-2258-TIP3-H2-HT + 4960 72 7206 7207 # SOLV-2259-TIP3-OH2-OT SOLV-2259-TIP3-H1-HT + 4961 72 7206 7208 # SOLV-2259-TIP3-OH2-OT SOLV-2259-TIP3-H2-HT + 4962 72 7209 7210 # SOLV-2260-TIP3-OH2-OT SOLV-2260-TIP3-H1-HT + 4963 72 7209 7211 # SOLV-2260-TIP3-OH2-OT SOLV-2260-TIP3-H2-HT + 4964 72 7212 7213 # SOLV-2261-TIP3-OH2-OT SOLV-2261-TIP3-H1-HT + 4965 72 7212 7214 # SOLV-2261-TIP3-OH2-OT SOLV-2261-TIP3-H2-HT + 4966 72 7215 7216 # SOLV-2262-TIP3-OH2-OT SOLV-2262-TIP3-H1-HT + 4967 72 7215 7217 # SOLV-2262-TIP3-OH2-OT SOLV-2262-TIP3-H2-HT + 4968 72 7218 7219 # SOLV-2263-TIP3-OH2-OT SOLV-2263-TIP3-H1-HT + 4969 72 7218 7220 # SOLV-2263-TIP3-OH2-OT SOLV-2263-TIP3-H2-HT + 4970 72 7221 7222 # SOLV-2264-TIP3-OH2-OT SOLV-2264-TIP3-H1-HT + 4971 72 7221 7223 # SOLV-2264-TIP3-OH2-OT SOLV-2264-TIP3-H2-HT + 4972 72 7224 7225 # SOLV-2265-TIP3-OH2-OT SOLV-2265-TIP3-H1-HT + 4973 72 7224 7226 # SOLV-2265-TIP3-OH2-OT SOLV-2265-TIP3-H2-HT + 4974 72 7227 7228 # SOLV-2266-TIP3-OH2-OT SOLV-2266-TIP3-H1-HT + 4975 72 7227 7229 # SOLV-2266-TIP3-OH2-OT SOLV-2266-TIP3-H2-HT + 4976 72 7230 7231 # SOLV-2267-TIP3-OH2-OT SOLV-2267-TIP3-H1-HT + 4977 72 7230 7232 # SOLV-2267-TIP3-OH2-OT SOLV-2267-TIP3-H2-HT + 4978 72 7233 7234 # SOLV-2268-TIP3-OH2-OT SOLV-2268-TIP3-H1-HT + 4979 72 7233 7235 # SOLV-2268-TIP3-OH2-OT SOLV-2268-TIP3-H2-HT + 4980 72 7236 7237 # SOLV-2269-TIP3-OH2-OT SOLV-2269-TIP3-H1-HT + 4981 72 7236 7238 # SOLV-2269-TIP3-OH2-OT SOLV-2269-TIP3-H2-HT + 4982 72 7239 7240 # SOLV-2270-TIP3-OH2-OT SOLV-2270-TIP3-H1-HT + 4983 72 7239 7241 # SOLV-2270-TIP3-OH2-OT SOLV-2270-TIP3-H2-HT + 4984 72 7242 7243 # SOLV-2271-TIP3-OH2-OT SOLV-2271-TIP3-H1-HT + 4985 72 7242 7244 # SOLV-2271-TIP3-OH2-OT SOLV-2271-TIP3-H2-HT + 4986 72 7245 7246 # SOLV-2272-TIP3-OH2-OT SOLV-2272-TIP3-H1-HT + 4987 72 7245 7247 # SOLV-2272-TIP3-OH2-OT SOLV-2272-TIP3-H2-HT + 4988 72 7248 7249 # SOLV-2273-TIP3-OH2-OT SOLV-2273-TIP3-H1-HT + 4989 72 7248 7250 # SOLV-2273-TIP3-OH2-OT SOLV-2273-TIP3-H2-HT + 4990 72 7251 7252 # SOLV-2274-TIP3-OH2-OT SOLV-2274-TIP3-H1-HT + 4991 72 7251 7253 # SOLV-2274-TIP3-OH2-OT SOLV-2274-TIP3-H2-HT + 4992 72 7254 7255 # SOLV-2275-TIP3-OH2-OT SOLV-2275-TIP3-H1-HT + 4993 72 7254 7256 # SOLV-2275-TIP3-OH2-OT SOLV-2275-TIP3-H2-HT + 4994 72 7257 7258 # SOLV-2276-TIP3-OH2-OT SOLV-2276-TIP3-H1-HT + 4995 72 7257 7259 # SOLV-2276-TIP3-OH2-OT SOLV-2276-TIP3-H2-HT + 4996 72 7260 7261 # SOLV-2277-TIP3-OH2-OT SOLV-2277-TIP3-H1-HT + 4997 72 7260 7262 # SOLV-2277-TIP3-OH2-OT SOLV-2277-TIP3-H2-HT + 4998 72 7263 7264 # SOLV-2278-TIP3-OH2-OT SOLV-2278-TIP3-H1-HT + 4999 72 7263 7265 # SOLV-2278-TIP3-OH2-OT SOLV-2278-TIP3-H2-HT + 5000 72 7266 7267 # SOLV-2279-TIP3-OH2-OT SOLV-2279-TIP3-H1-HT + 5001 72 7266 7268 # SOLV-2279-TIP3-OH2-OT SOLV-2279-TIP3-H2-HT + 5002 72 7269 7270 # SOLV-2280-TIP3-OH2-OT SOLV-2280-TIP3-H1-HT + 5003 72 7269 7271 # SOLV-2280-TIP3-OH2-OT SOLV-2280-TIP3-H2-HT + 5004 72 7272 7273 # SOLV-2281-TIP3-OH2-OT SOLV-2281-TIP3-H1-HT + 5005 72 7272 7274 # SOLV-2281-TIP3-OH2-OT SOLV-2281-TIP3-H2-HT + 5006 72 7275 7276 # SOLV-2282-TIP3-OH2-OT SOLV-2282-TIP3-H1-HT + 5007 72 7275 7277 # SOLV-2282-TIP3-OH2-OT SOLV-2282-TIP3-H2-HT + 5008 72 7278 7279 # SOLV-2283-TIP3-OH2-OT SOLV-2283-TIP3-H1-HT + 5009 72 7278 7280 # SOLV-2283-TIP3-OH2-OT SOLV-2283-TIP3-H2-HT + 5010 72 7281 7282 # SOLV-2284-TIP3-OH2-OT SOLV-2284-TIP3-H1-HT + 5011 72 7281 7283 # SOLV-2284-TIP3-OH2-OT SOLV-2284-TIP3-H2-HT + 5012 72 7284 7285 # SOLV-2285-TIP3-OH2-OT SOLV-2285-TIP3-H1-HT + 5013 72 7284 7286 # SOLV-2285-TIP3-OH2-OT SOLV-2285-TIP3-H2-HT + 5014 72 7287 7288 # SOLV-2286-TIP3-OH2-OT SOLV-2286-TIP3-H1-HT + 5015 72 7287 7289 # SOLV-2286-TIP3-OH2-OT SOLV-2286-TIP3-H2-HT + 5016 72 7290 7291 # SOLV-2287-TIP3-OH2-OT SOLV-2287-TIP3-H1-HT + 5017 72 7290 7292 # SOLV-2287-TIP3-OH2-OT SOLV-2287-TIP3-H2-HT + 5018 72 7293 7294 # SOLV-2288-TIP3-OH2-OT SOLV-2288-TIP3-H1-HT + 5019 72 7293 7295 # SOLV-2288-TIP3-OH2-OT SOLV-2288-TIP3-H2-HT + 5020 72 7296 7297 # SOLV-2289-TIP3-OH2-OT SOLV-2289-TIP3-H1-HT + 5021 72 7296 7298 # SOLV-2289-TIP3-OH2-OT SOLV-2289-TIP3-H2-HT + 5022 72 7299 7300 # SOLV-2290-TIP3-OH2-OT SOLV-2290-TIP3-H1-HT + 5023 72 7299 7301 # SOLV-2290-TIP3-OH2-OT SOLV-2290-TIP3-H2-HT + 5024 72 7302 7303 # SOLV-2291-TIP3-OH2-OT SOLV-2291-TIP3-H1-HT + 5025 72 7302 7304 # SOLV-2291-TIP3-OH2-OT SOLV-2291-TIP3-H2-HT + 5026 72 7305 7306 # SOLV-2292-TIP3-OH2-OT SOLV-2292-TIP3-H1-HT + 5027 72 7305 7307 # SOLV-2292-TIP3-OH2-OT SOLV-2292-TIP3-H2-HT + 5028 72 7308 7309 # SOLV-2293-TIP3-OH2-OT SOLV-2293-TIP3-H1-HT + 5029 72 7308 7310 # SOLV-2293-TIP3-OH2-OT SOLV-2293-TIP3-H2-HT + 5030 72 7311 7312 # SOLV-2294-TIP3-OH2-OT SOLV-2294-TIP3-H1-HT + 5031 72 7311 7313 # SOLV-2294-TIP3-OH2-OT SOLV-2294-TIP3-H2-HT + 5032 72 7314 7315 # SOLV-2295-TIP3-OH2-OT SOLV-2295-TIP3-H1-HT + 5033 72 7314 7316 # SOLV-2295-TIP3-OH2-OT SOLV-2295-TIP3-H2-HT + 5034 72 7317 7318 # SOLV-2296-TIP3-OH2-OT SOLV-2296-TIP3-H1-HT + 5035 72 7317 7319 # SOLV-2296-TIP3-OH2-OT SOLV-2296-TIP3-H2-HT + 5036 72 7320 7321 # SOLV-2297-TIP3-OH2-OT SOLV-2297-TIP3-H1-HT + 5037 72 7320 7322 # SOLV-2297-TIP3-OH2-OT SOLV-2297-TIP3-H2-HT + 5038 72 7323 7324 # SOLV-2298-TIP3-OH2-OT SOLV-2298-TIP3-H1-HT + 5039 72 7323 7325 # SOLV-2298-TIP3-OH2-OT SOLV-2298-TIP3-H2-HT + 5040 72 7326 7327 # SOLV-2299-TIP3-OH2-OT SOLV-2299-TIP3-H1-HT + 5041 72 7326 7328 # SOLV-2299-TIP3-OH2-OT SOLV-2299-TIP3-H2-HT + 5042 72 7329 7330 # SOLV-2300-TIP3-OH2-OT SOLV-2300-TIP3-H1-HT + 5043 72 7329 7331 # SOLV-2300-TIP3-OH2-OT SOLV-2300-TIP3-H2-HT + 5044 72 7332 7333 # SOLV-2301-TIP3-OH2-OT SOLV-2301-TIP3-H1-HT + 5045 72 7332 7334 # SOLV-2301-TIP3-OH2-OT SOLV-2301-TIP3-H2-HT + 5046 72 7335 7336 # SOLV-2302-TIP3-OH2-OT SOLV-2302-TIP3-H1-HT + 5047 72 7335 7337 # SOLV-2302-TIP3-OH2-OT SOLV-2302-TIP3-H2-HT + 5048 72 7338 7339 # SOLV-2303-TIP3-OH2-OT SOLV-2303-TIP3-H1-HT + 5049 72 7338 7340 # SOLV-2303-TIP3-OH2-OT SOLV-2303-TIP3-H2-HT + 5050 72 7341 7342 # SOLV-2304-TIP3-OH2-OT SOLV-2304-TIP3-H1-HT + 5051 72 7341 7343 # SOLV-2304-TIP3-OH2-OT SOLV-2304-TIP3-H2-HT + 5052 72 7344 7345 # SOLV-2305-TIP3-OH2-OT SOLV-2305-TIP3-H1-HT + 5053 72 7344 7346 # SOLV-2305-TIP3-OH2-OT SOLV-2305-TIP3-H2-HT + 5054 72 7347 7348 # SOLV-2306-TIP3-OH2-OT SOLV-2306-TIP3-H1-HT + 5055 72 7347 7349 # SOLV-2306-TIP3-OH2-OT SOLV-2306-TIP3-H2-HT + 5056 72 7350 7351 # SOLV-2307-TIP3-OH2-OT SOLV-2307-TIP3-H1-HT + 5057 72 7350 7352 # SOLV-2307-TIP3-OH2-OT SOLV-2307-TIP3-H2-HT + 5058 72 7353 7354 # SOLV-2308-TIP3-OH2-OT SOLV-2308-TIP3-H1-HT + 5059 72 7353 7355 # SOLV-2308-TIP3-OH2-OT SOLV-2308-TIP3-H2-HT + 5060 72 7356 7357 # SOLV-2309-TIP3-OH2-OT SOLV-2309-TIP3-H1-HT + 5061 72 7356 7358 # SOLV-2309-TIP3-OH2-OT SOLV-2309-TIP3-H2-HT + 5062 72 7359 7360 # SOLV-2310-TIP3-OH2-OT SOLV-2310-TIP3-H1-HT + 5063 72 7359 7361 # SOLV-2310-TIP3-OH2-OT SOLV-2310-TIP3-H2-HT + 5064 72 7362 7363 # SOLV-2311-TIP3-OH2-OT SOLV-2311-TIP3-H1-HT + 5065 72 7362 7364 # SOLV-2311-TIP3-OH2-OT SOLV-2311-TIP3-H2-HT + 5066 72 7365 7366 # SOLV-2312-TIP3-OH2-OT SOLV-2312-TIP3-H1-HT + 5067 72 7365 7367 # SOLV-2312-TIP3-OH2-OT SOLV-2312-TIP3-H2-HT + 5068 72 7368 7369 # SOLV-2313-TIP3-OH2-OT SOLV-2313-TIP3-H1-HT + 5069 72 7368 7370 # SOLV-2313-TIP3-OH2-OT SOLV-2313-TIP3-H2-HT + 5070 72 7371 7372 # SOLV-2314-TIP3-OH2-OT SOLV-2314-TIP3-H1-HT + 5071 72 7371 7373 # SOLV-2314-TIP3-OH2-OT SOLV-2314-TIP3-H2-HT + 5072 72 7374 7375 # SOLV-2315-TIP3-OH2-OT SOLV-2315-TIP3-H1-HT + 5073 72 7374 7376 # SOLV-2315-TIP3-OH2-OT SOLV-2315-TIP3-H2-HT + 5074 72 7377 7378 # SOLV-2316-TIP3-OH2-OT SOLV-2316-TIP3-H1-HT + 5075 72 7377 7379 # SOLV-2316-TIP3-OH2-OT SOLV-2316-TIP3-H2-HT + 5076 72 7380 7381 # SOLV-2317-TIP3-OH2-OT SOLV-2317-TIP3-H1-HT + 5077 72 7380 7382 # SOLV-2317-TIP3-OH2-OT SOLV-2317-TIP3-H2-HT + 5078 72 7383 7384 # SOLV-2318-TIP3-OH2-OT SOLV-2318-TIP3-H1-HT + 5079 72 7383 7385 # SOLV-2318-TIP3-OH2-OT SOLV-2318-TIP3-H2-HT + 5080 72 7386 7387 # SOLV-2319-TIP3-OH2-OT SOLV-2319-TIP3-H1-HT + 5081 72 7386 7388 # SOLV-2319-TIP3-OH2-OT SOLV-2319-TIP3-H2-HT + 5082 72 7389 7390 # SOLV-2320-TIP3-OH2-OT SOLV-2320-TIP3-H1-HT + 5083 72 7389 7391 # SOLV-2320-TIP3-OH2-OT SOLV-2320-TIP3-H2-HT + 5084 72 7392 7393 # SOLV-2321-TIP3-OH2-OT SOLV-2321-TIP3-H1-HT + 5085 72 7392 7394 # SOLV-2321-TIP3-OH2-OT SOLV-2321-TIP3-H2-HT + 5086 72 7395 7396 # SOLV-2322-TIP3-OH2-OT SOLV-2322-TIP3-H1-HT + 5087 72 7395 7397 # SOLV-2322-TIP3-OH2-OT SOLV-2322-TIP3-H2-HT + 5088 72 7398 7399 # SOLV-2323-TIP3-OH2-OT SOLV-2323-TIP3-H1-HT + 5089 72 7398 7400 # SOLV-2323-TIP3-OH2-OT SOLV-2323-TIP3-H2-HT + 5090 72 7401 7402 # SOLV-2324-TIP3-OH2-OT SOLV-2324-TIP3-H1-HT + 5091 72 7401 7403 # SOLV-2324-TIP3-OH2-OT SOLV-2324-TIP3-H2-HT + 5092 72 7404 7405 # SOLV-2325-TIP3-OH2-OT SOLV-2325-TIP3-H1-HT + 5093 72 7404 7406 # SOLV-2325-TIP3-OH2-OT SOLV-2325-TIP3-H2-HT + 5094 72 7407 7408 # SOLV-2326-TIP3-OH2-OT SOLV-2326-TIP3-H1-HT + 5095 72 7407 7409 # SOLV-2326-TIP3-OH2-OT SOLV-2326-TIP3-H2-HT + 5096 72 7410 7411 # SOLV-2327-TIP3-OH2-OT SOLV-2327-TIP3-H1-HT + 5097 72 7410 7412 # SOLV-2327-TIP3-OH2-OT SOLV-2327-TIP3-H2-HT + 5098 72 7413 7414 # SOLV-2328-TIP3-OH2-OT SOLV-2328-TIP3-H1-HT + 5099 72 7413 7415 # SOLV-2328-TIP3-OH2-OT SOLV-2328-TIP3-H2-HT + 5100 72 7416 7417 # SOLV-2329-TIP3-OH2-OT SOLV-2329-TIP3-H1-HT + 5101 72 7416 7418 # SOLV-2329-TIP3-OH2-OT SOLV-2329-TIP3-H2-HT + 5102 72 7419 7420 # SOLV-2330-TIP3-OH2-OT SOLV-2330-TIP3-H1-HT + 5103 72 7419 7421 # SOLV-2330-TIP3-OH2-OT SOLV-2330-TIP3-H2-HT + 5104 72 7422 7423 # SOLV-2331-TIP3-OH2-OT SOLV-2331-TIP3-H1-HT + 5105 72 7422 7424 # SOLV-2331-TIP3-OH2-OT SOLV-2331-TIP3-H2-HT + 5106 72 7425 7426 # SOLV-2332-TIP3-OH2-OT SOLV-2332-TIP3-H1-HT + 5107 72 7425 7427 # SOLV-2332-TIP3-OH2-OT SOLV-2332-TIP3-H2-HT + 5108 72 7428 7429 # SOLV-2333-TIP3-OH2-OT SOLV-2333-TIP3-H1-HT + 5109 72 7428 7430 # SOLV-2333-TIP3-OH2-OT SOLV-2333-TIP3-H2-HT + 5110 72 7431 7432 # SOLV-2334-TIP3-OH2-OT SOLV-2334-TIP3-H1-HT + 5111 72 7431 7433 # SOLV-2334-TIP3-OH2-OT SOLV-2334-TIP3-H2-HT + 5112 72 7434 7435 # SOLV-2335-TIP3-OH2-OT SOLV-2335-TIP3-H1-HT + 5113 72 7434 7436 # SOLV-2335-TIP3-OH2-OT SOLV-2335-TIP3-H2-HT + 5114 72 7437 7438 # SOLV-2336-TIP3-OH2-OT SOLV-2336-TIP3-H1-HT + 5115 72 7437 7439 # SOLV-2336-TIP3-OH2-OT SOLV-2336-TIP3-H2-HT + 5116 72 7440 7441 # SOLV-2337-TIP3-OH2-OT SOLV-2337-TIP3-H1-HT + 5117 72 7440 7442 # SOLV-2337-TIP3-OH2-OT SOLV-2337-TIP3-H2-HT + 5118 72 7443 7444 # SOLV-2338-TIP3-OH2-OT SOLV-2338-TIP3-H1-HT + 5119 72 7443 7445 # SOLV-2338-TIP3-OH2-OT SOLV-2338-TIP3-H2-HT + 5120 72 7446 7447 # SOLV-2339-TIP3-OH2-OT SOLV-2339-TIP3-H1-HT + 5121 72 7446 7448 # SOLV-2339-TIP3-OH2-OT SOLV-2339-TIP3-H2-HT + 5122 72 7449 7450 # SOLV-2340-TIP3-OH2-OT SOLV-2340-TIP3-H1-HT + 5123 72 7449 7451 # SOLV-2340-TIP3-OH2-OT SOLV-2340-TIP3-H2-HT + 5124 72 7452 7453 # SOLV-2341-TIP3-OH2-OT SOLV-2341-TIP3-H1-HT + 5125 72 7452 7454 # SOLV-2341-TIP3-OH2-OT SOLV-2341-TIP3-H2-HT + 5126 72 7455 7456 # SOLV-2342-TIP3-OH2-OT SOLV-2342-TIP3-H1-HT + 5127 72 7455 7457 # SOLV-2342-TIP3-OH2-OT SOLV-2342-TIP3-H2-HT + 5128 72 7458 7459 # SOLV-2343-TIP3-OH2-OT SOLV-2343-TIP3-H1-HT + 5129 72 7458 7460 # SOLV-2343-TIP3-OH2-OT SOLV-2343-TIP3-H2-HT + 5130 72 7461 7462 # SOLV-2344-TIP3-OH2-OT SOLV-2344-TIP3-H1-HT + 5131 72 7461 7463 # SOLV-2344-TIP3-OH2-OT SOLV-2344-TIP3-H2-HT + 5132 72 7464 7465 # SOLV-2345-TIP3-OH2-OT SOLV-2345-TIP3-H1-HT + 5133 72 7464 7466 # SOLV-2345-TIP3-OH2-OT SOLV-2345-TIP3-H2-HT + 5134 72 7467 7468 # SOLV-2346-TIP3-OH2-OT SOLV-2346-TIP3-H1-HT + 5135 72 7467 7469 # SOLV-2346-TIP3-OH2-OT SOLV-2346-TIP3-H2-HT + 5136 72 7470 7471 # SOLV-2347-TIP3-OH2-OT SOLV-2347-TIP3-H1-HT + 5137 72 7470 7472 # SOLV-2347-TIP3-OH2-OT SOLV-2347-TIP3-H2-HT + 5138 72 7473 7474 # SOLV-2348-TIP3-OH2-OT SOLV-2348-TIP3-H1-HT + 5139 72 7473 7475 # SOLV-2348-TIP3-OH2-OT SOLV-2348-TIP3-H2-HT + 5140 72 7476 7477 # SOLV-2349-TIP3-OH2-OT SOLV-2349-TIP3-H1-HT + 5141 72 7476 7478 # SOLV-2349-TIP3-OH2-OT SOLV-2349-TIP3-H2-HT + 5142 72 7479 7480 # SOLV-2350-TIP3-OH2-OT SOLV-2350-TIP3-H1-HT + 5143 72 7479 7481 # SOLV-2350-TIP3-OH2-OT SOLV-2350-TIP3-H2-HT + 5144 72 7482 7483 # SOLV-2351-TIP3-OH2-OT SOLV-2351-TIP3-H1-HT + 5145 72 7482 7484 # SOLV-2351-TIP3-OH2-OT SOLV-2351-TIP3-H2-HT + 5146 72 7485 7486 # SOLV-2352-TIP3-OH2-OT SOLV-2352-TIP3-H1-HT + 5147 72 7485 7487 # SOLV-2352-TIP3-OH2-OT SOLV-2352-TIP3-H2-HT + 5148 72 7488 7489 # SOLV-2353-TIP3-OH2-OT SOLV-2353-TIP3-H1-HT + 5149 72 7488 7490 # SOLV-2353-TIP3-OH2-OT SOLV-2353-TIP3-H2-HT + 5150 72 7491 7492 # SOLV-2354-TIP3-OH2-OT SOLV-2354-TIP3-H1-HT + 5151 72 7491 7493 # SOLV-2354-TIP3-OH2-OT SOLV-2354-TIP3-H2-HT + 5152 72 7494 7495 # SOLV-2355-TIP3-OH2-OT SOLV-2355-TIP3-H1-HT + 5153 72 7494 7496 # SOLV-2355-TIP3-OH2-OT SOLV-2355-TIP3-H2-HT + 5154 72 7497 7498 # SOLV-2356-TIP3-OH2-OT SOLV-2356-TIP3-H1-HT + 5155 72 7497 7499 # SOLV-2356-TIP3-OH2-OT SOLV-2356-TIP3-H2-HT + 5156 72 7500 7501 # SOLV-2357-TIP3-OH2-OT SOLV-2357-TIP3-H1-HT + 5157 72 7500 7502 # SOLV-2357-TIP3-OH2-OT SOLV-2357-TIP3-H2-HT + 5158 72 7503 7504 # SOLV-2358-TIP3-OH2-OT SOLV-2358-TIP3-H1-HT + 5159 72 7503 7505 # SOLV-2358-TIP3-OH2-OT SOLV-2358-TIP3-H2-HT + 5160 72 7506 7507 # SOLV-2359-TIP3-OH2-OT SOLV-2359-TIP3-H1-HT + 5161 72 7506 7508 # SOLV-2359-TIP3-OH2-OT SOLV-2359-TIP3-H2-HT + 5162 72 7509 7510 # SOLV-2360-TIP3-OH2-OT SOLV-2360-TIP3-H1-HT + 5163 72 7509 7511 # SOLV-2360-TIP3-OH2-OT SOLV-2360-TIP3-H2-HT + 5164 72 7512 7513 # SOLV-2361-TIP3-OH2-OT SOLV-2361-TIP3-H1-HT + 5165 72 7512 7514 # SOLV-2361-TIP3-OH2-OT SOLV-2361-TIP3-H2-HT + 5166 72 7515 7516 # SOLV-2362-TIP3-OH2-OT SOLV-2362-TIP3-H1-HT + 5167 72 7515 7517 # SOLV-2362-TIP3-OH2-OT SOLV-2362-TIP3-H2-HT + 5168 72 7518 7519 # SOLV-2363-TIP3-OH2-OT SOLV-2363-TIP3-H1-HT + 5169 72 7518 7520 # SOLV-2363-TIP3-OH2-OT SOLV-2363-TIP3-H2-HT + 5170 72 7521 7522 # SOLV-2364-TIP3-OH2-OT SOLV-2364-TIP3-H1-HT + 5171 72 7521 7523 # SOLV-2364-TIP3-OH2-OT SOLV-2364-TIP3-H2-HT + 5172 72 7524 7525 # SOLV-2365-TIP3-OH2-OT SOLV-2365-TIP3-H1-HT + 5173 72 7524 7526 # SOLV-2365-TIP3-OH2-OT SOLV-2365-TIP3-H2-HT + 5174 72 7527 7528 # SOLV-2366-TIP3-OH2-OT SOLV-2366-TIP3-H1-HT + 5175 72 7527 7529 # SOLV-2366-TIP3-OH2-OT SOLV-2366-TIP3-H2-HT + 5176 72 7530 7531 # SOLV-2367-TIP3-OH2-OT SOLV-2367-TIP3-H1-HT + 5177 72 7530 7532 # SOLV-2367-TIP3-OH2-OT SOLV-2367-TIP3-H2-HT + 5178 72 7533 7534 # SOLV-2368-TIP3-OH2-OT SOLV-2368-TIP3-H1-HT + 5179 72 7533 7535 # SOLV-2368-TIP3-OH2-OT SOLV-2368-TIP3-H2-HT + 5180 72 7536 7537 # SOLV-2369-TIP3-OH2-OT SOLV-2369-TIP3-H1-HT + 5181 72 7536 7538 # SOLV-2369-TIP3-OH2-OT SOLV-2369-TIP3-H2-HT + 5182 72 7539 7540 # SOLV-2370-TIP3-OH2-OT SOLV-2370-TIP3-H1-HT + 5183 72 7539 7541 # SOLV-2370-TIP3-OH2-OT SOLV-2370-TIP3-H2-HT + 5184 72 7542 7543 # SOLV-2371-TIP3-OH2-OT SOLV-2371-TIP3-H1-HT + 5185 72 7542 7544 # SOLV-2371-TIP3-OH2-OT SOLV-2371-TIP3-H2-HT + 5186 72 7545 7546 # SOLV-2372-TIP3-OH2-OT SOLV-2372-TIP3-H1-HT + 5187 72 7545 7547 # SOLV-2372-TIP3-OH2-OT SOLV-2372-TIP3-H2-HT + 5188 72 7548 7549 # SOLV-2373-TIP3-OH2-OT SOLV-2373-TIP3-H1-HT + 5189 72 7548 7550 # SOLV-2373-TIP3-OH2-OT SOLV-2373-TIP3-H2-HT + 5190 72 7551 7552 # SOLV-2374-TIP3-OH2-OT SOLV-2374-TIP3-H1-HT + 5191 72 7551 7553 # SOLV-2374-TIP3-OH2-OT SOLV-2374-TIP3-H2-HT + 5192 72 7554 7555 # SOLV-2375-TIP3-OH2-OT SOLV-2375-TIP3-H1-HT + 5193 72 7554 7556 # SOLV-2375-TIP3-OH2-OT SOLV-2375-TIP3-H2-HT + 5194 72 7557 7558 # SOLV-2376-TIP3-OH2-OT SOLV-2376-TIP3-H1-HT + 5195 72 7557 7559 # SOLV-2376-TIP3-OH2-OT SOLV-2376-TIP3-H2-HT + 5196 72 7560 7561 # SOLV-2377-TIP3-OH2-OT SOLV-2377-TIP3-H1-HT + 5197 72 7560 7562 # SOLV-2377-TIP3-OH2-OT SOLV-2377-TIP3-H2-HT + 5198 72 7563 7564 # SOLV-2378-TIP3-OH2-OT SOLV-2378-TIP3-H1-HT + 5199 72 7563 7565 # SOLV-2378-TIP3-OH2-OT SOLV-2378-TIP3-H2-HT + 5200 72 7566 7567 # SOLV-2379-TIP3-OH2-OT SOLV-2379-TIP3-H1-HT + 5201 72 7566 7568 # SOLV-2379-TIP3-OH2-OT SOLV-2379-TIP3-H2-HT + 5202 72 7569 7570 # SOLV-2380-TIP3-OH2-OT SOLV-2380-TIP3-H1-HT + 5203 72 7569 7571 # SOLV-2380-TIP3-OH2-OT SOLV-2380-TIP3-H2-HT + 5204 72 7572 7573 # SOLV-2381-TIP3-OH2-OT SOLV-2381-TIP3-H1-HT + 5205 72 7572 7574 # SOLV-2381-TIP3-OH2-OT SOLV-2381-TIP3-H2-HT + 5206 72 7575 7576 # SOLV-2382-TIP3-OH2-OT SOLV-2382-TIP3-H1-HT + 5207 72 7575 7577 # SOLV-2382-TIP3-OH2-OT SOLV-2382-TIP3-H2-HT + 5208 72 7578 7579 # SOLV-2383-TIP3-OH2-OT SOLV-2383-TIP3-H1-HT + 5209 72 7578 7580 # SOLV-2383-TIP3-OH2-OT SOLV-2383-TIP3-H2-HT + 5210 72 7581 7582 # SOLV-2384-TIP3-OH2-OT SOLV-2384-TIP3-H1-HT + 5211 72 7581 7583 # SOLV-2384-TIP3-OH2-OT SOLV-2384-TIP3-H2-HT + 5212 72 7584 7585 # SOLV-2385-TIP3-OH2-OT SOLV-2385-TIP3-H1-HT + 5213 72 7584 7586 # SOLV-2385-TIP3-OH2-OT SOLV-2385-TIP3-H2-HT + 5214 72 7587 7588 # SOLV-2386-TIP3-OH2-OT SOLV-2386-TIP3-H1-HT + 5215 72 7587 7589 # SOLV-2386-TIP3-OH2-OT SOLV-2386-TIP3-H2-HT + 5216 72 7590 7591 # SOLV-2387-TIP3-OH2-OT SOLV-2387-TIP3-H1-HT + 5217 72 7590 7592 # SOLV-2387-TIP3-OH2-OT SOLV-2387-TIP3-H2-HT + 5218 72 7593 7594 # SOLV-2388-TIP3-OH2-OT SOLV-2388-TIP3-H1-HT + 5219 72 7593 7595 # SOLV-2388-TIP3-OH2-OT SOLV-2388-TIP3-H2-HT + 5220 72 7596 7597 # SOLV-2389-TIP3-OH2-OT SOLV-2389-TIP3-H1-HT + 5221 72 7596 7598 # SOLV-2389-TIP3-OH2-OT SOLV-2389-TIP3-H2-HT + 5222 72 7599 7600 # SOLV-2390-TIP3-OH2-OT SOLV-2390-TIP3-H1-HT + 5223 72 7599 7601 # SOLV-2390-TIP3-OH2-OT SOLV-2390-TIP3-H2-HT + 5224 72 7602 7603 # SOLV-2391-TIP3-OH2-OT SOLV-2391-TIP3-H1-HT + 5225 72 7602 7604 # SOLV-2391-TIP3-OH2-OT SOLV-2391-TIP3-H2-HT + 5226 72 7605 7606 # SOLV-2392-TIP3-OH2-OT SOLV-2392-TIP3-H1-HT + 5227 72 7605 7607 # SOLV-2392-TIP3-OH2-OT SOLV-2392-TIP3-H2-HT + 5228 72 7608 7609 # SOLV-2393-TIP3-OH2-OT SOLV-2393-TIP3-H1-HT + 5229 72 7608 7610 # SOLV-2393-TIP3-OH2-OT SOLV-2393-TIP3-H2-HT + 5230 72 7611 7612 # SOLV-2394-TIP3-OH2-OT SOLV-2394-TIP3-H1-HT + 5231 72 7611 7613 # SOLV-2394-TIP3-OH2-OT SOLV-2394-TIP3-H2-HT + 5232 72 7614 7615 # SOLV-2395-TIP3-OH2-OT SOLV-2395-TIP3-H1-HT + 5233 72 7614 7616 # SOLV-2395-TIP3-OH2-OT SOLV-2395-TIP3-H2-HT + 5234 72 7617 7618 # SOLV-2396-TIP3-OH2-OT SOLV-2396-TIP3-H1-HT + 5235 72 7617 7619 # SOLV-2396-TIP3-OH2-OT SOLV-2396-TIP3-H2-HT + 5236 72 7620 7621 # SOLV-2397-TIP3-OH2-OT SOLV-2397-TIP3-H1-HT + 5237 72 7620 7622 # SOLV-2397-TIP3-OH2-OT SOLV-2397-TIP3-H2-HT + 5238 72 7623 7624 # SOLV-2398-TIP3-OH2-OT SOLV-2398-TIP3-H1-HT + 5239 72 7623 7625 # SOLV-2398-TIP3-OH2-OT SOLV-2398-TIP3-H2-HT + 5240 72 7626 7627 # SOLV-2399-TIP3-OH2-OT SOLV-2399-TIP3-H1-HT + 5241 72 7626 7628 # SOLV-2399-TIP3-OH2-OT SOLV-2399-TIP3-H2-HT + 5242 72 7629 7630 # SOLV-2400-TIP3-OH2-OT SOLV-2400-TIP3-H1-HT + 5243 72 7629 7631 # SOLV-2400-TIP3-OH2-OT SOLV-2400-TIP3-H2-HT + 5244 72 7632 7633 # SOLV-2401-TIP3-OH2-OT SOLV-2401-TIP3-H1-HT + 5245 72 7632 7634 # SOLV-2401-TIP3-OH2-OT SOLV-2401-TIP3-H2-HT + 5246 72 7635 7636 # SOLV-2402-TIP3-OH2-OT SOLV-2402-TIP3-H1-HT + 5247 72 7635 7637 # SOLV-2402-TIP3-OH2-OT SOLV-2402-TIP3-H2-HT + 5248 72 7638 7639 # SOLV-2403-TIP3-OH2-OT SOLV-2403-TIP3-H1-HT + 5249 72 7638 7640 # SOLV-2403-TIP3-OH2-OT SOLV-2403-TIP3-H2-HT + 5250 72 7641 7642 # SOLV-2404-TIP3-OH2-OT SOLV-2404-TIP3-H1-HT + 5251 72 7641 7643 # SOLV-2404-TIP3-OH2-OT SOLV-2404-TIP3-H2-HT + 5252 72 7644 7645 # SOLV-2405-TIP3-OH2-OT SOLV-2405-TIP3-H1-HT + 5253 72 7644 7646 # SOLV-2405-TIP3-OH2-OT SOLV-2405-TIP3-H2-HT + 5254 72 7647 7648 # SOLV-2406-TIP3-OH2-OT SOLV-2406-TIP3-H1-HT + 5255 72 7647 7649 # SOLV-2406-TIP3-OH2-OT SOLV-2406-TIP3-H2-HT + 5256 72 7650 7651 # SOLV-2407-TIP3-OH2-OT SOLV-2407-TIP3-H1-HT + 5257 72 7650 7652 # SOLV-2407-TIP3-OH2-OT SOLV-2407-TIP3-H2-HT + 5258 72 7653 7654 # SOLV-2408-TIP3-OH2-OT SOLV-2408-TIP3-H1-HT + 5259 72 7653 7655 # SOLV-2408-TIP3-OH2-OT SOLV-2408-TIP3-H2-HT + 5260 72 7656 7657 # SOLV-2409-TIP3-OH2-OT SOLV-2409-TIP3-H1-HT + 5261 72 7656 7658 # SOLV-2409-TIP3-OH2-OT SOLV-2409-TIP3-H2-HT + 5262 72 7659 7660 # SOLV-2410-TIP3-OH2-OT SOLV-2410-TIP3-H1-HT + 5263 72 7659 7661 # SOLV-2410-TIP3-OH2-OT SOLV-2410-TIP3-H2-HT + 5264 72 7662 7663 # SOLV-2411-TIP3-OH2-OT SOLV-2411-TIP3-H1-HT + 5265 72 7662 7664 # SOLV-2411-TIP3-OH2-OT SOLV-2411-TIP3-H2-HT + 5266 72 7665 7666 # SOLV-2412-TIP3-OH2-OT SOLV-2412-TIP3-H1-HT + 5267 72 7665 7667 # SOLV-2412-TIP3-OH2-OT SOLV-2412-TIP3-H2-HT + 5268 72 7668 7669 # SOLV-2413-TIP3-OH2-OT SOLV-2413-TIP3-H1-HT + 5269 72 7668 7670 # SOLV-2413-TIP3-OH2-OT SOLV-2413-TIP3-H2-HT + 5270 72 7671 7672 # SOLV-2414-TIP3-OH2-OT SOLV-2414-TIP3-H1-HT + 5271 72 7671 7673 # SOLV-2414-TIP3-OH2-OT SOLV-2414-TIP3-H2-HT + 5272 72 7674 7675 # SOLV-2415-TIP3-OH2-OT SOLV-2415-TIP3-H1-HT + 5273 72 7674 7676 # SOLV-2415-TIP3-OH2-OT SOLV-2415-TIP3-H2-HT + 5274 72 7677 7678 # SOLV-2416-TIP3-OH2-OT SOLV-2416-TIP3-H1-HT + 5275 72 7677 7679 # SOLV-2416-TIP3-OH2-OT SOLV-2416-TIP3-H2-HT + 5276 72 7680 7681 # SOLV-2417-TIP3-OH2-OT SOLV-2417-TIP3-H1-HT + 5277 72 7680 7682 # SOLV-2417-TIP3-OH2-OT SOLV-2417-TIP3-H2-HT + 5278 72 7683 7684 # SOLV-2418-TIP3-OH2-OT SOLV-2418-TIP3-H1-HT + 5279 72 7683 7685 # SOLV-2418-TIP3-OH2-OT SOLV-2418-TIP3-H2-HT + 5280 72 7686 7687 # SOLV-2419-TIP3-OH2-OT SOLV-2419-TIP3-H1-HT + 5281 72 7686 7688 # SOLV-2419-TIP3-OH2-OT SOLV-2419-TIP3-H2-HT + 5282 72 7689 7690 # SOLV-2420-TIP3-OH2-OT SOLV-2420-TIP3-H1-HT + 5283 72 7689 7691 # SOLV-2420-TIP3-OH2-OT SOLV-2420-TIP3-H2-HT + 5284 72 7692 7693 # SOLV-2421-TIP3-OH2-OT SOLV-2421-TIP3-H1-HT + 5285 72 7692 7694 # SOLV-2421-TIP3-OH2-OT SOLV-2421-TIP3-H2-HT + 5286 72 7695 7696 # SOLV-2422-TIP3-OH2-OT SOLV-2422-TIP3-H1-HT + 5287 72 7695 7697 # SOLV-2422-TIP3-OH2-OT SOLV-2422-TIP3-H2-HT + 5288 72 7698 7699 # SOLV-2423-TIP3-OH2-OT SOLV-2423-TIP3-H1-HT + 5289 72 7698 7700 # SOLV-2423-TIP3-OH2-OT SOLV-2423-TIP3-H2-HT + 5290 72 7701 7702 # SOLV-2424-TIP3-OH2-OT SOLV-2424-TIP3-H1-HT + 5291 72 7701 7703 # SOLV-2424-TIP3-OH2-OT SOLV-2424-TIP3-H2-HT + 5292 72 7704 7705 # SOLV-2425-TIP3-OH2-OT SOLV-2425-TIP3-H1-HT + 5293 72 7704 7706 # SOLV-2425-TIP3-OH2-OT SOLV-2425-TIP3-H2-HT + 5294 72 7707 7708 # SOLV-2426-TIP3-OH2-OT SOLV-2426-TIP3-H1-HT + 5295 72 7707 7709 # SOLV-2426-TIP3-OH2-OT SOLV-2426-TIP3-H2-HT + 5296 72 7710 7711 # SOLV-2427-TIP3-OH2-OT SOLV-2427-TIP3-H1-HT + 5297 72 7710 7712 # SOLV-2427-TIP3-OH2-OT SOLV-2427-TIP3-H2-HT + 5298 72 7713 7714 # SOLV-2428-TIP3-OH2-OT SOLV-2428-TIP3-H1-HT + 5299 72 7713 7715 # SOLV-2428-TIP3-OH2-OT SOLV-2428-TIP3-H2-HT + 5300 72 7716 7717 # SOLV-2429-TIP3-OH2-OT SOLV-2429-TIP3-H1-HT + 5301 72 7716 7718 # SOLV-2429-TIP3-OH2-OT SOLV-2429-TIP3-H2-HT + 5302 72 7719 7720 # SOLV-2430-TIP3-OH2-OT SOLV-2430-TIP3-H1-HT + 5303 72 7719 7721 # SOLV-2430-TIP3-OH2-OT SOLV-2430-TIP3-H2-HT + 5304 72 7722 7723 # SOLV-2431-TIP3-OH2-OT SOLV-2431-TIP3-H1-HT + 5305 72 7722 7724 # SOLV-2431-TIP3-OH2-OT SOLV-2431-TIP3-H2-HT + 5306 72 7725 7726 # SOLV-2432-TIP3-OH2-OT SOLV-2432-TIP3-H1-HT + 5307 72 7725 7727 # SOLV-2432-TIP3-OH2-OT SOLV-2432-TIP3-H2-HT + 5308 72 7728 7729 # SOLV-2433-TIP3-OH2-OT SOLV-2433-TIP3-H1-HT + 5309 72 7728 7730 # SOLV-2433-TIP3-OH2-OT SOLV-2433-TIP3-H2-HT + 5310 72 7731 7732 # SOLV-2434-TIP3-OH2-OT SOLV-2434-TIP3-H1-HT + 5311 72 7731 7733 # SOLV-2434-TIP3-OH2-OT SOLV-2434-TIP3-H2-HT + 5312 72 7734 7735 # SOLV-2435-TIP3-OH2-OT SOLV-2435-TIP3-H1-HT + 5313 72 7734 7736 # SOLV-2435-TIP3-OH2-OT SOLV-2435-TIP3-H2-HT + 5314 72 7737 7738 # SOLV-2436-TIP3-OH2-OT SOLV-2436-TIP3-H1-HT + 5315 72 7737 7739 # SOLV-2436-TIP3-OH2-OT SOLV-2436-TIP3-H2-HT + 5316 72 7740 7741 # SOLV-2437-TIP3-OH2-OT SOLV-2437-TIP3-H1-HT + 5317 72 7740 7742 # SOLV-2437-TIP3-OH2-OT SOLV-2437-TIP3-H2-HT + 5318 72 7743 7744 # SOLV-2438-TIP3-OH2-OT SOLV-2438-TIP3-H1-HT + 5319 72 7743 7745 # SOLV-2438-TIP3-OH2-OT SOLV-2438-TIP3-H2-HT + 5320 72 7746 7747 # SOLV-2439-TIP3-OH2-OT SOLV-2439-TIP3-H1-HT + 5321 72 7746 7748 # SOLV-2439-TIP3-OH2-OT SOLV-2439-TIP3-H2-HT + 5322 72 7749 7750 # SOLV-2440-TIP3-OH2-OT SOLV-2440-TIP3-H1-HT + 5323 72 7749 7751 # SOLV-2440-TIP3-OH2-OT SOLV-2440-TIP3-H2-HT + 5324 72 7752 7753 # SOLV-2441-TIP3-OH2-OT SOLV-2441-TIP3-H1-HT + 5325 72 7752 7754 # SOLV-2441-TIP3-OH2-OT SOLV-2441-TIP3-H2-HT + 5326 72 7755 7756 # SOLV-2442-TIP3-OH2-OT SOLV-2442-TIP3-H1-HT + 5327 72 7755 7757 # SOLV-2442-TIP3-OH2-OT SOLV-2442-TIP3-H2-HT + 5328 72 7758 7759 # SOLV-2443-TIP3-OH2-OT SOLV-2443-TIP3-H1-HT + 5329 72 7758 7760 # SOLV-2443-TIP3-OH2-OT SOLV-2443-TIP3-H2-HT + 5330 72 7761 7762 # SOLV-2444-TIP3-OH2-OT SOLV-2444-TIP3-H1-HT + 5331 72 7761 7763 # SOLV-2444-TIP3-OH2-OT SOLV-2444-TIP3-H2-HT + 5332 72 7764 7765 # SOLV-2445-TIP3-OH2-OT SOLV-2445-TIP3-H1-HT + 5333 72 7764 7766 # SOLV-2445-TIP3-OH2-OT SOLV-2445-TIP3-H2-HT + 5334 72 7767 7768 # SOLV-2446-TIP3-OH2-OT SOLV-2446-TIP3-H1-HT + 5335 72 7767 7769 # SOLV-2446-TIP3-OH2-OT SOLV-2446-TIP3-H2-HT + 5336 72 7770 7771 # SOLV-2447-TIP3-OH2-OT SOLV-2447-TIP3-H1-HT + 5337 72 7770 7772 # SOLV-2447-TIP3-OH2-OT SOLV-2447-TIP3-H2-HT + 5338 72 7773 7774 # SOLV-2448-TIP3-OH2-OT SOLV-2448-TIP3-H1-HT + 5339 72 7773 7775 # SOLV-2448-TIP3-OH2-OT SOLV-2448-TIP3-H2-HT + 5340 72 7776 7777 # SOLV-2449-TIP3-OH2-OT SOLV-2449-TIP3-H1-HT + 5341 72 7776 7778 # SOLV-2449-TIP3-OH2-OT SOLV-2449-TIP3-H2-HT + 5342 72 7779 7780 # SOLV-2450-TIP3-OH2-OT SOLV-2450-TIP3-H1-HT + 5343 72 7779 7781 # SOLV-2450-TIP3-OH2-OT SOLV-2450-TIP3-H2-HT + 5344 72 7782 7783 # SOLV-2451-TIP3-OH2-OT SOLV-2451-TIP3-H1-HT + 5345 72 7782 7784 # SOLV-2451-TIP3-OH2-OT SOLV-2451-TIP3-H2-HT + 5346 72 7785 7786 # SOLV-2452-TIP3-OH2-OT SOLV-2452-TIP3-H1-HT + 5347 72 7785 7787 # SOLV-2452-TIP3-OH2-OT SOLV-2452-TIP3-H2-HT + 5348 72 7788 7789 # SOLV-2453-TIP3-OH2-OT SOLV-2453-TIP3-H1-HT + 5349 72 7788 7790 # SOLV-2453-TIP3-OH2-OT SOLV-2453-TIP3-H2-HT + 5350 72 7791 7792 # SOLV-2454-TIP3-OH2-OT SOLV-2454-TIP3-H1-HT + 5351 72 7791 7793 # SOLV-2454-TIP3-OH2-OT SOLV-2454-TIP3-H2-HT + 5352 72 7794 7795 # SOLV-2455-TIP3-OH2-OT SOLV-2455-TIP3-H1-HT + 5353 72 7794 7796 # SOLV-2455-TIP3-OH2-OT SOLV-2455-TIP3-H2-HT + 5354 72 7797 7798 # SOLV-2456-TIP3-OH2-OT SOLV-2456-TIP3-H1-HT + 5355 72 7797 7799 # SOLV-2456-TIP3-OH2-OT SOLV-2456-TIP3-H2-HT + 5356 72 7800 7801 # SOLV-2457-TIP3-OH2-OT SOLV-2457-TIP3-H1-HT + 5357 72 7800 7802 # SOLV-2457-TIP3-OH2-OT SOLV-2457-TIP3-H2-HT + 5358 72 7803 7804 # SOLV-2458-TIP3-OH2-OT SOLV-2458-TIP3-H1-HT + 5359 72 7803 7805 # SOLV-2458-TIP3-OH2-OT SOLV-2458-TIP3-H2-HT + 5360 72 7806 7807 # SOLV-2459-TIP3-OH2-OT SOLV-2459-TIP3-H1-HT + 5361 72 7806 7808 # SOLV-2459-TIP3-OH2-OT SOLV-2459-TIP3-H2-HT + 5362 72 7809 7810 # SOLV-2460-TIP3-OH2-OT SOLV-2460-TIP3-H1-HT + 5363 72 7809 7811 # SOLV-2460-TIP3-OH2-OT SOLV-2460-TIP3-H2-HT + 5364 72 7812 7813 # SOLV-2461-TIP3-OH2-OT SOLV-2461-TIP3-H1-HT + 5365 72 7812 7814 # SOLV-2461-TIP3-OH2-OT SOLV-2461-TIP3-H2-HT + 5366 72 7815 7816 # SOLV-2462-TIP3-OH2-OT SOLV-2462-TIP3-H1-HT + 5367 72 7815 7817 # SOLV-2462-TIP3-OH2-OT SOLV-2462-TIP3-H2-HT + 5368 72 7818 7819 # SOLV-2463-TIP3-OH2-OT SOLV-2463-TIP3-H1-HT + 5369 72 7818 7820 # SOLV-2463-TIP3-OH2-OT SOLV-2463-TIP3-H2-HT + 5370 72 7821 7822 # SOLV-2464-TIP3-OH2-OT SOLV-2464-TIP3-H1-HT + 5371 72 7821 7823 # SOLV-2464-TIP3-OH2-OT SOLV-2464-TIP3-H2-HT + 5372 72 7824 7825 # SOLV-2465-TIP3-OH2-OT SOLV-2465-TIP3-H1-HT + 5373 72 7824 7826 # SOLV-2465-TIP3-OH2-OT SOLV-2465-TIP3-H2-HT + 5374 72 7827 7828 # SOLV-2466-TIP3-OH2-OT SOLV-2466-TIP3-H1-HT + 5375 72 7827 7829 # SOLV-2466-TIP3-OH2-OT SOLV-2466-TIP3-H2-HT + 5376 72 7830 7831 # SOLV-2467-TIP3-OH2-OT SOLV-2467-TIP3-H1-HT + 5377 72 7830 7832 # SOLV-2467-TIP3-OH2-OT SOLV-2467-TIP3-H2-HT + 5378 72 7833 7834 # SOLV-2468-TIP3-OH2-OT SOLV-2468-TIP3-H1-HT + 5379 72 7833 7835 # SOLV-2468-TIP3-OH2-OT SOLV-2468-TIP3-H2-HT + 5380 72 7836 7837 # SOLV-2469-TIP3-OH2-OT SOLV-2469-TIP3-H1-HT + 5381 72 7836 7838 # SOLV-2469-TIP3-OH2-OT SOLV-2469-TIP3-H2-HT + 5382 72 7839 7840 # SOLV-2470-TIP3-OH2-OT SOLV-2470-TIP3-H1-HT + 5383 72 7839 7841 # SOLV-2470-TIP3-OH2-OT SOLV-2470-TIP3-H2-HT + 5384 72 7842 7843 # SOLV-2471-TIP3-OH2-OT SOLV-2471-TIP3-H1-HT + 5385 72 7842 7844 # SOLV-2471-TIP3-OH2-OT SOLV-2471-TIP3-H2-HT + 5386 72 7845 7846 # SOLV-2472-TIP3-OH2-OT SOLV-2472-TIP3-H1-HT + 5387 72 7845 7847 # SOLV-2472-TIP3-OH2-OT SOLV-2472-TIP3-H2-HT + 5388 72 7848 7849 # SOLV-2473-TIP3-OH2-OT SOLV-2473-TIP3-H1-HT + 5389 72 7848 7850 # SOLV-2473-TIP3-OH2-OT SOLV-2473-TIP3-H2-HT + 5390 72 7851 7852 # SOLV-2474-TIP3-OH2-OT SOLV-2474-TIP3-H1-HT + 5391 72 7851 7853 # SOLV-2474-TIP3-OH2-OT SOLV-2474-TIP3-H2-HT + 5392 72 7854 7855 # SOLV-2475-TIP3-OH2-OT SOLV-2475-TIP3-H1-HT + 5393 72 7854 7856 # SOLV-2475-TIP3-OH2-OT SOLV-2475-TIP3-H2-HT + 5394 72 7857 7858 # SOLV-2476-TIP3-OH2-OT SOLV-2476-TIP3-H1-HT + 5395 72 7857 7859 # SOLV-2476-TIP3-OH2-OT SOLV-2476-TIP3-H2-HT + 5396 72 7860 7861 # SOLV-2477-TIP3-OH2-OT SOLV-2477-TIP3-H1-HT + 5397 72 7860 7862 # SOLV-2477-TIP3-OH2-OT SOLV-2477-TIP3-H2-HT + 5398 72 7863 7864 # SOLV-2478-TIP3-OH2-OT SOLV-2478-TIP3-H1-HT + 5399 72 7863 7865 # SOLV-2478-TIP3-OH2-OT SOLV-2478-TIP3-H2-HT + 5400 72 7866 7867 # SOLV-2479-TIP3-OH2-OT SOLV-2479-TIP3-H1-HT + 5401 72 7866 7868 # SOLV-2479-TIP3-OH2-OT SOLV-2479-TIP3-H2-HT + 5402 72 7869 7870 # SOLV-2480-TIP3-OH2-OT SOLV-2480-TIP3-H1-HT + 5403 72 7869 7871 # SOLV-2480-TIP3-OH2-OT SOLV-2480-TIP3-H2-HT + 5404 72 7872 7873 # SOLV-2481-TIP3-OH2-OT SOLV-2481-TIP3-H1-HT + 5405 72 7872 7874 # SOLV-2481-TIP3-OH2-OT SOLV-2481-TIP3-H2-HT + 5406 72 7875 7876 # SOLV-2482-TIP3-OH2-OT SOLV-2482-TIP3-H1-HT + 5407 72 7875 7877 # SOLV-2482-TIP3-OH2-OT SOLV-2482-TIP3-H2-HT + 5408 72 7878 7879 # SOLV-2483-TIP3-OH2-OT SOLV-2483-TIP3-H1-HT + 5409 72 7878 7880 # SOLV-2483-TIP3-OH2-OT SOLV-2483-TIP3-H2-HT + 5410 72 7881 7882 # SOLV-2484-TIP3-OH2-OT SOLV-2484-TIP3-H1-HT + 5411 72 7881 7883 # SOLV-2484-TIP3-OH2-OT SOLV-2484-TIP3-H2-HT + 5412 72 7884 7885 # SOLV-2485-TIP3-OH2-OT SOLV-2485-TIP3-H1-HT + 5413 72 7884 7886 # SOLV-2485-TIP3-OH2-OT SOLV-2485-TIP3-H2-HT + 5414 72 7887 7888 # SOLV-2486-TIP3-OH2-OT SOLV-2486-TIP3-H1-HT + 5415 72 7887 7889 # SOLV-2486-TIP3-OH2-OT SOLV-2486-TIP3-H2-HT + 5416 72 7890 7891 # SOLV-2487-TIP3-OH2-OT SOLV-2487-TIP3-H1-HT + 5417 72 7890 7892 # SOLV-2487-TIP3-OH2-OT SOLV-2487-TIP3-H2-HT + 5418 72 7893 7894 # SOLV-2488-TIP3-OH2-OT SOLV-2488-TIP3-H1-HT + 5419 72 7893 7895 # SOLV-2488-TIP3-OH2-OT SOLV-2488-TIP3-H2-HT + 5420 72 7896 7897 # SOLV-2489-TIP3-OH2-OT SOLV-2489-TIP3-H1-HT + 5421 72 7896 7898 # SOLV-2489-TIP3-OH2-OT SOLV-2489-TIP3-H2-HT + 5422 72 7899 7900 # SOLV-2490-TIP3-OH2-OT SOLV-2490-TIP3-H1-HT + 5423 72 7899 7901 # SOLV-2490-TIP3-OH2-OT SOLV-2490-TIP3-H2-HT + 5424 72 7902 7903 # SOLV-2491-TIP3-OH2-OT SOLV-2491-TIP3-H1-HT + 5425 72 7902 7904 # SOLV-2491-TIP3-OH2-OT SOLV-2491-TIP3-H2-HT + 5426 72 7905 7906 # SOLV-2492-TIP3-OH2-OT SOLV-2492-TIP3-H1-HT + 5427 72 7905 7907 # SOLV-2492-TIP3-OH2-OT SOLV-2492-TIP3-H2-HT + 5428 72 7908 7909 # SOLV-2493-TIP3-OH2-OT SOLV-2493-TIP3-H1-HT + 5429 72 7908 7910 # SOLV-2493-TIP3-OH2-OT SOLV-2493-TIP3-H2-HT + 5430 72 7911 7912 # SOLV-2494-TIP3-OH2-OT SOLV-2494-TIP3-H1-HT + 5431 72 7911 7913 # SOLV-2494-TIP3-OH2-OT SOLV-2494-TIP3-H2-HT + 5432 72 7914 7915 # SOLV-2495-TIP3-OH2-OT SOLV-2495-TIP3-H1-HT + 5433 72 7914 7916 # SOLV-2495-TIP3-OH2-OT SOLV-2495-TIP3-H2-HT + 5434 72 7917 7918 # SOLV-2496-TIP3-OH2-OT SOLV-2496-TIP3-H1-HT + 5435 72 7917 7919 # SOLV-2496-TIP3-OH2-OT SOLV-2496-TIP3-H2-HT + 5436 72 7920 7921 # SOLV-2497-TIP3-OH2-OT SOLV-2497-TIP3-H1-HT + 5437 72 7920 7922 # SOLV-2497-TIP3-OH2-OT SOLV-2497-TIP3-H2-HT + 5438 72 7923 7924 # SOLV-2498-TIP3-OH2-OT SOLV-2498-TIP3-H1-HT + 5439 72 7923 7925 # SOLV-2498-TIP3-OH2-OT SOLV-2498-TIP3-H2-HT + 5440 72 7926 7927 # SOLV-2499-TIP3-OH2-OT SOLV-2499-TIP3-H1-HT + 5441 72 7926 7928 # SOLV-2499-TIP3-OH2-OT SOLV-2499-TIP3-H2-HT + 5442 72 7929 7930 # SOLV-2500-TIP3-OH2-OT SOLV-2500-TIP3-H1-HT + 5443 72 7929 7931 # SOLV-2500-TIP3-OH2-OT SOLV-2500-TIP3-H2-HT + 5444 72 7932 7933 # SOLV-2501-TIP3-OH2-OT SOLV-2501-TIP3-H1-HT + 5445 72 7932 7934 # SOLV-2501-TIP3-OH2-OT SOLV-2501-TIP3-H2-HT + 5446 72 7935 7936 # SOLV-2502-TIP3-OH2-OT SOLV-2502-TIP3-H1-HT + 5447 72 7935 7937 # SOLV-2502-TIP3-OH2-OT SOLV-2502-TIP3-H2-HT + 5448 72 7938 7939 # SOLV-2503-TIP3-OH2-OT SOLV-2503-TIP3-H1-HT + 5449 72 7938 7940 # SOLV-2503-TIP3-OH2-OT SOLV-2503-TIP3-H2-HT + 5450 72 7941 7942 # SOLV-2504-TIP3-OH2-OT SOLV-2504-TIP3-H1-HT + 5451 72 7941 7943 # SOLV-2504-TIP3-OH2-OT SOLV-2504-TIP3-H2-HT + 5452 72 7944 7945 # SOLV-2505-TIP3-OH2-OT SOLV-2505-TIP3-H1-HT + 5453 72 7944 7946 # SOLV-2505-TIP3-OH2-OT SOLV-2505-TIP3-H2-HT + 5454 72 7947 7948 # SOLV-2506-TIP3-OH2-OT SOLV-2506-TIP3-H1-HT + 5455 72 7947 7949 # SOLV-2506-TIP3-OH2-OT SOLV-2506-TIP3-H2-HT + 5456 72 7950 7951 # SOLV-2507-TIP3-OH2-OT SOLV-2507-TIP3-H1-HT + 5457 72 7950 7952 # SOLV-2507-TIP3-OH2-OT SOLV-2507-TIP3-H2-HT + 5458 72 7953 7954 # SOLV-2508-TIP3-OH2-OT SOLV-2508-TIP3-H1-HT + 5459 72 7953 7955 # SOLV-2508-TIP3-OH2-OT SOLV-2508-TIP3-H2-HT + 5460 72 7956 7957 # SOLV-2509-TIP3-OH2-OT SOLV-2509-TIP3-H1-HT + 5461 72 7956 7958 # SOLV-2509-TIP3-OH2-OT SOLV-2509-TIP3-H2-HT + 5462 72 7959 7960 # SOLV-2510-TIP3-OH2-OT SOLV-2510-TIP3-H1-HT + 5463 72 7959 7961 # SOLV-2510-TIP3-OH2-OT SOLV-2510-TIP3-H2-HT + 5464 72 7962 7963 # SOLV-2511-TIP3-OH2-OT SOLV-2511-TIP3-H1-HT + 5465 72 7962 7964 # SOLV-2511-TIP3-OH2-OT SOLV-2511-TIP3-H2-HT + 5466 72 7965 7966 # SOLV-2512-TIP3-OH2-OT SOLV-2512-TIP3-H1-HT + 5467 72 7965 7967 # SOLV-2512-TIP3-OH2-OT SOLV-2512-TIP3-H2-HT + 5468 72 7968 7969 # SOLV-2513-TIP3-OH2-OT SOLV-2513-TIP3-H1-HT + 5469 72 7968 7970 # SOLV-2513-TIP3-OH2-OT SOLV-2513-TIP3-H2-HT + 5470 72 7971 7972 # SOLV-2514-TIP3-OH2-OT SOLV-2514-TIP3-H1-HT + 5471 72 7971 7973 # SOLV-2514-TIP3-OH2-OT SOLV-2514-TIP3-H2-HT + 5472 72 7974 7975 # SOLV-2515-TIP3-OH2-OT SOLV-2515-TIP3-H1-HT + 5473 72 7974 7976 # SOLV-2515-TIP3-OH2-OT SOLV-2515-TIP3-H2-HT + 5474 72 7977 7978 # SOLV-2516-TIP3-OH2-OT SOLV-2516-TIP3-H1-HT + 5475 72 7977 7979 # SOLV-2516-TIP3-OH2-OT SOLV-2516-TIP3-H2-HT + 5476 72 7980 7981 # SOLV-2517-TIP3-OH2-OT SOLV-2517-TIP3-H1-HT + 5477 72 7980 7982 # SOLV-2517-TIP3-OH2-OT SOLV-2517-TIP3-H2-HT + 5478 72 7983 7984 # SOLV-2518-TIP3-OH2-OT SOLV-2518-TIP3-H1-HT + 5479 72 7983 7985 # SOLV-2518-TIP3-OH2-OT SOLV-2518-TIP3-H2-HT + 5480 72 7986 7987 # SOLV-2519-TIP3-OH2-OT SOLV-2519-TIP3-H1-HT + 5481 72 7986 7988 # SOLV-2519-TIP3-OH2-OT SOLV-2519-TIP3-H2-HT + 5482 72 7989 7990 # SOLV-2520-TIP3-OH2-OT SOLV-2520-TIP3-H1-HT + 5483 72 7989 7991 # SOLV-2520-TIP3-OH2-OT SOLV-2520-TIP3-H2-HT + 5484 72 7992 7993 # SOLV-2521-TIP3-OH2-OT SOLV-2521-TIP3-H1-HT + 5485 72 7992 7994 # SOLV-2521-TIP3-OH2-OT SOLV-2521-TIP3-H2-HT + 5486 72 7995 7996 # SOLV-2522-TIP3-OH2-OT SOLV-2522-TIP3-H1-HT + 5487 72 7995 7997 # SOLV-2522-TIP3-OH2-OT SOLV-2522-TIP3-H2-HT + 5488 72 7998 7999 # SOLV-2523-TIP3-OH2-OT SOLV-2523-TIP3-H1-HT + 5489 72 7998 8000 # SOLV-2523-TIP3-OH2-OT SOLV-2523-TIP3-H2-HT + 5490 72 8001 8002 # SOLV-2524-TIP3-OH2-OT SOLV-2524-TIP3-H1-HT + 5491 72 8001 8003 # SOLV-2524-TIP3-OH2-OT SOLV-2524-TIP3-H2-HT + 5492 72 8004 8005 # SOLV-2525-TIP3-OH2-OT SOLV-2525-TIP3-H1-HT + 5493 72 8004 8006 # SOLV-2525-TIP3-OH2-OT SOLV-2525-TIP3-H2-HT + 5494 72 8007 8008 # SOLV-2526-TIP3-OH2-OT SOLV-2526-TIP3-H1-HT + 5495 72 8007 8009 # SOLV-2526-TIP3-OH2-OT SOLV-2526-TIP3-H2-HT + 5496 72 8010 8011 # SOLV-2527-TIP3-OH2-OT SOLV-2527-TIP3-H1-HT + 5497 72 8010 8012 # SOLV-2527-TIP3-OH2-OT SOLV-2527-TIP3-H2-HT + 5498 72 8013 8014 # SOLV-2528-TIP3-OH2-OT SOLV-2528-TIP3-H1-HT + 5499 72 8013 8015 # SOLV-2528-TIP3-OH2-OT SOLV-2528-TIP3-H2-HT + 5500 72 8016 8017 # SOLV-2529-TIP3-OH2-OT SOLV-2529-TIP3-H1-HT + 5501 72 8016 8018 # SOLV-2529-TIP3-OH2-OT SOLV-2529-TIP3-H2-HT + 5502 72 8019 8020 # SOLV-2530-TIP3-OH2-OT SOLV-2530-TIP3-H1-HT + 5503 72 8019 8021 # SOLV-2530-TIP3-OH2-OT SOLV-2530-TIP3-H2-HT + 5504 72 8022 8023 # SOLV-2531-TIP3-OH2-OT SOLV-2531-TIP3-H1-HT + 5505 72 8022 8024 # SOLV-2531-TIP3-OH2-OT SOLV-2531-TIP3-H2-HT + 5506 72 8025 8026 # SOLV-2532-TIP3-OH2-OT SOLV-2532-TIP3-H1-HT + 5507 72 8025 8027 # SOLV-2532-TIP3-OH2-OT SOLV-2532-TIP3-H2-HT + 5508 72 8028 8029 # SOLV-2533-TIP3-OH2-OT SOLV-2533-TIP3-H1-HT + 5509 72 8028 8030 # SOLV-2533-TIP3-OH2-OT SOLV-2533-TIP3-H2-HT + 5510 72 8031 8032 # SOLV-2534-TIP3-OH2-OT SOLV-2534-TIP3-H1-HT + 5511 72 8031 8033 # SOLV-2534-TIP3-OH2-OT SOLV-2534-TIP3-H2-HT + 5512 72 8034 8035 # SOLV-2535-TIP3-OH2-OT SOLV-2535-TIP3-H1-HT + 5513 72 8034 8036 # SOLV-2535-TIP3-OH2-OT SOLV-2535-TIP3-H2-HT + 5514 72 8037 8038 # SOLV-2536-TIP3-OH2-OT SOLV-2536-TIP3-H1-HT + 5515 72 8037 8039 # SOLV-2536-TIP3-OH2-OT SOLV-2536-TIP3-H2-HT + 5516 72 8040 8041 # SOLV-2537-TIP3-OH2-OT SOLV-2537-TIP3-H1-HT + 5517 72 8040 8042 # SOLV-2537-TIP3-OH2-OT SOLV-2537-TIP3-H2-HT + 5518 72 8043 8044 # SOLV-2538-TIP3-OH2-OT SOLV-2538-TIP3-H1-HT + 5519 72 8043 8045 # SOLV-2538-TIP3-OH2-OT SOLV-2538-TIP3-H2-HT + 5520 72 8046 8047 # SOLV-2539-TIP3-OH2-OT SOLV-2539-TIP3-H1-HT + 5521 72 8046 8048 # SOLV-2539-TIP3-OH2-OT SOLV-2539-TIP3-H2-HT + 5522 72 8049 8050 # SOLV-2540-TIP3-OH2-OT SOLV-2540-TIP3-H1-HT + 5523 72 8049 8051 # SOLV-2540-TIP3-OH2-OT SOLV-2540-TIP3-H2-HT + 5524 72 8052 8053 # SOLV-2541-TIP3-OH2-OT SOLV-2541-TIP3-H1-HT + 5525 72 8052 8054 # SOLV-2541-TIP3-OH2-OT SOLV-2541-TIP3-H2-HT + 5526 72 8055 8056 # SOLV-2542-TIP3-OH2-OT SOLV-2542-TIP3-H1-HT + 5527 72 8055 8057 # SOLV-2542-TIP3-OH2-OT SOLV-2542-TIP3-H2-HT + 5528 72 8058 8059 # SOLV-2543-TIP3-OH2-OT SOLV-2543-TIP3-H1-HT + 5529 72 8058 8060 # SOLV-2543-TIP3-OH2-OT SOLV-2543-TIP3-H2-HT + 5530 72 8061 8062 # SOLV-2544-TIP3-OH2-OT SOLV-2544-TIP3-H1-HT + 5531 72 8061 8063 # SOLV-2544-TIP3-OH2-OT SOLV-2544-TIP3-H2-HT + 5532 72 8064 8065 # SOLV-2545-TIP3-OH2-OT SOLV-2545-TIP3-H1-HT + 5533 72 8064 8066 # SOLV-2545-TIP3-OH2-OT SOLV-2545-TIP3-H2-HT + 5534 72 8067 8068 # SOLV-2546-TIP3-OH2-OT SOLV-2546-TIP3-H1-HT + 5535 72 8067 8069 # SOLV-2546-TIP3-OH2-OT SOLV-2546-TIP3-H2-HT + 5536 72 8070 8071 # SOLV-2547-TIP3-OH2-OT SOLV-2547-TIP3-H1-HT + 5537 72 8070 8072 # SOLV-2547-TIP3-OH2-OT SOLV-2547-TIP3-H2-HT + 5538 72 8073 8074 # SOLV-2548-TIP3-OH2-OT SOLV-2548-TIP3-H1-HT + 5539 72 8073 8075 # SOLV-2548-TIP3-OH2-OT SOLV-2548-TIP3-H2-HT + 5540 72 8076 8077 # SOLV-2549-TIP3-OH2-OT SOLV-2549-TIP3-H1-HT + 5541 72 8076 8078 # SOLV-2549-TIP3-OH2-OT SOLV-2549-TIP3-H2-HT + 5542 72 8079 8080 # SOLV-2550-TIP3-OH2-OT SOLV-2550-TIP3-H1-HT + 5543 72 8079 8081 # SOLV-2550-TIP3-OH2-OT SOLV-2550-TIP3-H2-HT + 5544 72 8082 8083 # SOLV-2551-TIP3-OH2-OT SOLV-2551-TIP3-H1-HT + 5545 72 8082 8084 # SOLV-2551-TIP3-OH2-OT SOLV-2551-TIP3-H2-HT + 5546 72 8085 8086 # SOLV-2552-TIP3-OH2-OT SOLV-2552-TIP3-H1-HT + 5547 72 8085 8087 # SOLV-2552-TIP3-OH2-OT SOLV-2552-TIP3-H2-HT + 5548 72 8088 8089 # SOLV-2553-TIP3-OH2-OT SOLV-2553-TIP3-H1-HT + 5549 72 8088 8090 # SOLV-2553-TIP3-OH2-OT SOLV-2553-TIP3-H2-HT + 5550 72 8091 8092 # SOLV-2554-TIP3-OH2-OT SOLV-2554-TIP3-H1-HT + 5551 72 8091 8093 # SOLV-2554-TIP3-OH2-OT SOLV-2554-TIP3-H2-HT + 5552 72 8094 8095 # SOLV-2555-TIP3-OH2-OT SOLV-2555-TIP3-H1-HT + 5553 72 8094 8096 # SOLV-2555-TIP3-OH2-OT SOLV-2555-TIP3-H2-HT + 5554 72 8097 8098 # SOLV-2556-TIP3-OH2-OT SOLV-2556-TIP3-H1-HT + 5555 72 8097 8099 # SOLV-2556-TIP3-OH2-OT SOLV-2556-TIP3-H2-HT + 5556 72 8100 8101 # SOLV-2557-TIP3-OH2-OT SOLV-2557-TIP3-H1-HT + 5557 72 8100 8102 # SOLV-2557-TIP3-OH2-OT SOLV-2557-TIP3-H2-HT + 5558 72 8103 8104 # SOLV-2558-TIP3-OH2-OT SOLV-2558-TIP3-H1-HT + 5559 72 8103 8105 # SOLV-2558-TIP3-OH2-OT SOLV-2558-TIP3-H2-HT + 5560 72 8106 8107 # SOLV-2559-TIP3-OH2-OT SOLV-2559-TIP3-H1-HT + 5561 72 8106 8108 # SOLV-2559-TIP3-OH2-OT SOLV-2559-TIP3-H2-HT + 5562 72 8109 8110 # SOLV-2560-TIP3-OH2-OT SOLV-2560-TIP3-H1-HT + 5563 72 8109 8111 # SOLV-2560-TIP3-OH2-OT SOLV-2560-TIP3-H2-HT + 5564 72 8112 8113 # SOLV-2561-TIP3-OH2-OT SOLV-2561-TIP3-H1-HT + 5565 72 8112 8114 # SOLV-2561-TIP3-OH2-OT SOLV-2561-TIP3-H2-HT + 5566 72 8115 8116 # SOLV-2562-TIP3-OH2-OT SOLV-2562-TIP3-H1-HT + 5567 72 8115 8117 # SOLV-2562-TIP3-OH2-OT SOLV-2562-TIP3-H2-HT + 5568 72 8118 8119 # SOLV-2563-TIP3-OH2-OT SOLV-2563-TIP3-H1-HT + 5569 72 8118 8120 # SOLV-2563-TIP3-OH2-OT SOLV-2563-TIP3-H2-HT + 5570 72 8121 8122 # SOLV-2564-TIP3-OH2-OT SOLV-2564-TIP3-H1-HT + 5571 72 8121 8123 # SOLV-2564-TIP3-OH2-OT SOLV-2564-TIP3-H2-HT + 5572 72 8124 8125 # SOLV-2565-TIP3-OH2-OT SOLV-2565-TIP3-H1-HT + 5573 72 8124 8126 # SOLV-2565-TIP3-OH2-OT SOLV-2565-TIP3-H2-HT + 5574 72 8127 8128 # SOLV-2566-TIP3-OH2-OT SOLV-2566-TIP3-H1-HT + 5575 72 8127 8129 # SOLV-2566-TIP3-OH2-OT SOLV-2566-TIP3-H2-HT + 5576 72 8130 8131 # SOLV-2567-TIP3-OH2-OT SOLV-2567-TIP3-H1-HT + 5577 72 8130 8132 # SOLV-2567-TIP3-OH2-OT SOLV-2567-TIP3-H2-HT + 5578 72 8133 8134 # SOLV-2568-TIP3-OH2-OT SOLV-2568-TIP3-H1-HT + 5579 72 8133 8135 # SOLV-2568-TIP3-OH2-OT SOLV-2568-TIP3-H2-HT + 5580 72 8136 8137 # SOLV-2569-TIP3-OH2-OT SOLV-2569-TIP3-H1-HT + 5581 72 8136 8138 # SOLV-2569-TIP3-OH2-OT SOLV-2569-TIP3-H2-HT + 5582 72 8139 8140 # SOLV-2570-TIP3-OH2-OT SOLV-2570-TIP3-H1-HT + 5583 72 8139 8141 # SOLV-2570-TIP3-OH2-OT SOLV-2570-TIP3-H2-HT + 5584 72 8142 8143 # SOLV-2571-TIP3-OH2-OT SOLV-2571-TIP3-H1-HT + 5585 72 8142 8144 # SOLV-2571-TIP3-OH2-OT SOLV-2571-TIP3-H2-HT + 5586 72 8145 8146 # SOLV-2572-TIP3-OH2-OT SOLV-2572-TIP3-H1-HT + 5587 72 8145 8147 # SOLV-2572-TIP3-OH2-OT SOLV-2572-TIP3-H2-HT + 5588 72 8148 8149 # SOLV-2573-TIP3-OH2-OT SOLV-2573-TIP3-H1-HT + 5589 72 8148 8150 # SOLV-2573-TIP3-OH2-OT SOLV-2573-TIP3-H2-HT + 5590 72 8151 8152 # SOLV-2574-TIP3-OH2-OT SOLV-2574-TIP3-H1-HT + 5591 72 8151 8153 # SOLV-2574-TIP3-OH2-OT SOLV-2574-TIP3-H2-HT + 5592 72 8154 8155 # SOLV-2575-TIP3-OH2-OT SOLV-2575-TIP3-H1-HT + 5593 72 8154 8156 # SOLV-2575-TIP3-OH2-OT SOLV-2575-TIP3-H2-HT + 5594 72 8157 8158 # SOLV-2576-TIP3-OH2-OT SOLV-2576-TIP3-H1-HT + 5595 72 8157 8159 # SOLV-2576-TIP3-OH2-OT SOLV-2576-TIP3-H2-HT + 5596 72 8160 8161 # SOLV-2577-TIP3-OH2-OT SOLV-2577-TIP3-H1-HT + 5597 72 8160 8162 # SOLV-2577-TIP3-OH2-OT SOLV-2577-TIP3-H2-HT + 5598 72 8163 8164 # SOLV-2578-TIP3-OH2-OT SOLV-2578-TIP3-H1-HT + 5599 72 8163 8165 # SOLV-2578-TIP3-OH2-OT SOLV-2578-TIP3-H2-HT + 5600 72 8166 8167 # SOLV-2579-TIP3-OH2-OT SOLV-2579-TIP3-H1-HT + 5601 72 8166 8168 # SOLV-2579-TIP3-OH2-OT SOLV-2579-TIP3-H2-HT + 5602 72 8169 8170 # SOLV-2580-TIP3-OH2-OT SOLV-2580-TIP3-H1-HT + 5603 72 8169 8171 # SOLV-2580-TIP3-OH2-OT SOLV-2580-TIP3-H2-HT + 5604 72 8172 8173 # SOLV-2581-TIP3-OH2-OT SOLV-2581-TIP3-H1-HT + 5605 72 8172 8174 # SOLV-2581-TIP3-OH2-OT SOLV-2581-TIP3-H2-HT + 5606 72 8175 8176 # SOLV-2582-TIP3-OH2-OT SOLV-2582-TIP3-H1-HT + 5607 72 8175 8177 # SOLV-2582-TIP3-OH2-OT SOLV-2582-TIP3-H2-HT + 5608 72 8178 8179 # SOLV-2583-TIP3-OH2-OT SOLV-2583-TIP3-H1-HT + 5609 72 8178 8180 # SOLV-2583-TIP3-OH2-OT SOLV-2583-TIP3-H2-HT + 5610 72 8181 8182 # SOLV-2584-TIP3-OH2-OT SOLV-2584-TIP3-H1-HT + 5611 72 8181 8183 # SOLV-2584-TIP3-OH2-OT SOLV-2584-TIP3-H2-HT + 5612 72 8184 8185 # SOLV-2585-TIP3-OH2-OT SOLV-2585-TIP3-H1-HT + 5613 72 8184 8186 # SOLV-2585-TIP3-OH2-OT SOLV-2585-TIP3-H2-HT + 5614 72 8187 8188 # SOLV-2586-TIP3-OH2-OT SOLV-2586-TIP3-H1-HT + 5615 72 8187 8189 # SOLV-2586-TIP3-OH2-OT SOLV-2586-TIP3-H2-HT + 5616 72 8190 8191 # SOLV-2587-TIP3-OH2-OT SOLV-2587-TIP3-H1-HT + 5617 72 8190 8192 # SOLV-2587-TIP3-OH2-OT SOLV-2587-TIP3-H2-HT + 5618 72 8193 8194 # SOLV-2588-TIP3-OH2-OT SOLV-2588-TIP3-H1-HT + 5619 72 8193 8195 # SOLV-2588-TIP3-OH2-OT SOLV-2588-TIP3-H2-HT + 5620 72 8196 8197 # SOLV-2589-TIP3-OH2-OT SOLV-2589-TIP3-H1-HT + 5621 72 8196 8198 # SOLV-2589-TIP3-OH2-OT SOLV-2589-TIP3-H2-HT + 5622 72 8199 8200 # SOLV-2590-TIP3-OH2-OT SOLV-2590-TIP3-H1-HT + 5623 72 8199 8201 # SOLV-2590-TIP3-OH2-OT SOLV-2590-TIP3-H2-HT + 5624 72 8202 8203 # SOLV-2591-TIP3-OH2-OT SOLV-2591-TIP3-H1-HT + 5625 72 8202 8204 # SOLV-2591-TIP3-OH2-OT SOLV-2591-TIP3-H2-HT + 5626 72 8205 8206 # SOLV-2592-TIP3-OH2-OT SOLV-2592-TIP3-H1-HT + 5627 72 8205 8207 # SOLV-2592-TIP3-OH2-OT SOLV-2592-TIP3-H2-HT + 5628 72 8208 8209 # SOLV-2593-TIP3-OH2-OT SOLV-2593-TIP3-H1-HT + 5629 72 8208 8210 # SOLV-2593-TIP3-OH2-OT SOLV-2593-TIP3-H2-HT + 5630 72 8211 8212 # SOLV-2594-TIP3-OH2-OT SOLV-2594-TIP3-H1-HT + 5631 72 8211 8213 # SOLV-2594-TIP3-OH2-OT SOLV-2594-TIP3-H2-HT + 5632 72 8214 8215 # SOLV-2595-TIP3-OH2-OT SOLV-2595-TIP3-H1-HT + 5633 72 8214 8216 # SOLV-2595-TIP3-OH2-OT SOLV-2595-TIP3-H2-HT + 5634 72 8217 8218 # SOLV-2596-TIP3-OH2-OT SOLV-2596-TIP3-H1-HT + 5635 72 8217 8219 # SOLV-2596-TIP3-OH2-OT SOLV-2596-TIP3-H2-HT + 5636 72 8220 8221 # SOLV-2597-TIP3-OH2-OT SOLV-2597-TIP3-H1-HT + 5637 72 8220 8222 # SOLV-2597-TIP3-OH2-OT SOLV-2597-TIP3-H2-HT + 5638 72 8223 8224 # SOLV-2598-TIP3-OH2-OT SOLV-2598-TIP3-H1-HT + 5639 72 8223 8225 # SOLV-2598-TIP3-OH2-OT SOLV-2598-TIP3-H2-HT + 5640 72 8226 8227 # SOLV-2599-TIP3-OH2-OT SOLV-2599-TIP3-H1-HT + 5641 72 8226 8228 # SOLV-2599-TIP3-OH2-OT SOLV-2599-TIP3-H2-HT + 5642 72 8229 8230 # SOLV-2600-TIP3-OH2-OT SOLV-2600-TIP3-H1-HT + 5643 72 8229 8231 # SOLV-2600-TIP3-OH2-OT SOLV-2600-TIP3-H2-HT + 5644 72 8232 8233 # SOLV-2601-TIP3-OH2-OT SOLV-2601-TIP3-H1-HT + 5645 72 8232 8234 # SOLV-2601-TIP3-OH2-OT SOLV-2601-TIP3-H2-HT + 5646 72 8235 8236 # SOLV-2602-TIP3-OH2-OT SOLV-2602-TIP3-H1-HT + 5647 72 8235 8237 # SOLV-2602-TIP3-OH2-OT SOLV-2602-TIP3-H2-HT + 5648 72 8238 8239 # SOLV-2603-TIP3-OH2-OT SOLV-2603-TIP3-H1-HT + 5649 72 8238 8240 # SOLV-2603-TIP3-OH2-OT SOLV-2603-TIP3-H2-HT + 5650 72 8241 8242 # SOLV-2604-TIP3-OH2-OT SOLV-2604-TIP3-H1-HT + 5651 72 8241 8243 # SOLV-2604-TIP3-OH2-OT SOLV-2604-TIP3-H2-HT + 5652 72 8244 8245 # SOLV-2605-TIP3-OH2-OT SOLV-2605-TIP3-H1-HT + 5653 72 8244 8246 # SOLV-2605-TIP3-OH2-OT SOLV-2605-TIP3-H2-HT + 5654 72 8247 8248 # SOLV-2606-TIP3-OH2-OT SOLV-2606-TIP3-H1-HT + 5655 72 8247 8249 # SOLV-2606-TIP3-OH2-OT SOLV-2606-TIP3-H2-HT + 5656 72 8250 8251 # SOLV-2607-TIP3-OH2-OT SOLV-2607-TIP3-H1-HT + 5657 72 8250 8252 # SOLV-2607-TIP3-OH2-OT SOLV-2607-TIP3-H2-HT + 5658 72 8253 8254 # SOLV-2608-TIP3-OH2-OT SOLV-2608-TIP3-H1-HT + 5659 72 8253 8255 # SOLV-2608-TIP3-OH2-OT SOLV-2608-TIP3-H2-HT + 5660 72 8256 8257 # SOLV-2609-TIP3-OH2-OT SOLV-2609-TIP3-H1-HT + 5661 72 8256 8258 # SOLV-2609-TIP3-OH2-OT SOLV-2609-TIP3-H2-HT + 5662 72 8259 8260 # SOLV-2610-TIP3-OH2-OT SOLV-2610-TIP3-H1-HT + 5663 72 8259 8261 # SOLV-2610-TIP3-OH2-OT SOLV-2610-TIP3-H2-HT + 5664 72 8262 8263 # SOLV-2611-TIP3-OH2-OT SOLV-2611-TIP3-H1-HT + 5665 72 8262 8264 # SOLV-2611-TIP3-OH2-OT SOLV-2611-TIP3-H2-HT + 5666 72 8265 8266 # SOLV-2612-TIP3-OH2-OT SOLV-2612-TIP3-H1-HT + 5667 72 8265 8267 # SOLV-2612-TIP3-OH2-OT SOLV-2612-TIP3-H2-HT + 5668 72 8268 8269 # SOLV-2613-TIP3-OH2-OT SOLV-2613-TIP3-H1-HT + 5669 72 8268 8270 # SOLV-2613-TIP3-OH2-OT SOLV-2613-TIP3-H2-HT + 5670 72 8271 8272 # SOLV-2614-TIP3-OH2-OT SOLV-2614-TIP3-H1-HT + 5671 72 8271 8273 # SOLV-2614-TIP3-OH2-OT SOLV-2614-TIP3-H2-HT + 5672 72 8274 8275 # SOLV-2615-TIP3-OH2-OT SOLV-2615-TIP3-H1-HT + 5673 72 8274 8276 # SOLV-2615-TIP3-OH2-OT SOLV-2615-TIP3-H2-HT + 5674 72 8277 8278 # SOLV-2616-TIP3-OH2-OT SOLV-2616-TIP3-H1-HT + 5675 72 8277 8279 # SOLV-2616-TIP3-OH2-OT SOLV-2616-TIP3-H2-HT + 5676 72 8280 8281 # SOLV-2617-TIP3-OH2-OT SOLV-2617-TIP3-H1-HT + 5677 72 8280 8282 # SOLV-2617-TIP3-OH2-OT SOLV-2617-TIP3-H2-HT + 5678 72 8283 8284 # SOLV-2618-TIP3-OH2-OT SOLV-2618-TIP3-H1-HT + 5679 72 8283 8285 # SOLV-2618-TIP3-OH2-OT SOLV-2618-TIP3-H2-HT + 5680 72 8286 8287 # SOLV-2619-TIP3-OH2-OT SOLV-2619-TIP3-H1-HT + 5681 72 8286 8288 # SOLV-2619-TIP3-OH2-OT SOLV-2619-TIP3-H2-HT + 5682 72 8289 8290 # SOLV-2620-TIP3-OH2-OT SOLV-2620-TIP3-H1-HT + 5683 72 8289 8291 # SOLV-2620-TIP3-OH2-OT SOLV-2620-TIP3-H2-HT + 5684 72 8292 8293 # SOLV-2621-TIP3-OH2-OT SOLV-2621-TIP3-H1-HT + 5685 72 8292 8294 # SOLV-2621-TIP3-OH2-OT SOLV-2621-TIP3-H2-HT + 5686 72 8295 8296 # SOLV-2622-TIP3-OH2-OT SOLV-2622-TIP3-H1-HT + 5687 72 8295 8297 # SOLV-2622-TIP3-OH2-OT SOLV-2622-TIP3-H2-HT + 5688 72 8298 8299 # SOLV-2623-TIP3-OH2-OT SOLV-2623-TIP3-H1-HT + 5689 72 8298 8300 # SOLV-2623-TIP3-OH2-OT SOLV-2623-TIP3-H2-HT + 5690 72 8301 8302 # SOLV-2624-TIP3-OH2-OT SOLV-2624-TIP3-H1-HT + 5691 72 8301 8303 # SOLV-2624-TIP3-OH2-OT SOLV-2624-TIP3-H2-HT + 5692 72 8304 8305 # SOLV-2625-TIP3-OH2-OT SOLV-2625-TIP3-H1-HT + 5693 72 8304 8306 # SOLV-2625-TIP3-OH2-OT SOLV-2625-TIP3-H2-HT + 5694 72 8307 8308 # SOLV-2626-TIP3-OH2-OT SOLV-2626-TIP3-H1-HT + 5695 72 8307 8309 # SOLV-2626-TIP3-OH2-OT SOLV-2626-TIP3-H2-HT + 5696 72 8310 8311 # SOLV-2627-TIP3-OH2-OT SOLV-2627-TIP3-H1-HT + 5697 72 8310 8312 # SOLV-2627-TIP3-OH2-OT SOLV-2627-TIP3-H2-HT + 5698 72 8313 8314 # SOLV-2628-TIP3-OH2-OT SOLV-2628-TIP3-H1-HT + 5699 72 8313 8315 # SOLV-2628-TIP3-OH2-OT SOLV-2628-TIP3-H2-HT + 5700 72 8316 8317 # SOLV-2629-TIP3-OH2-OT SOLV-2629-TIP3-H1-HT + 5701 72 8316 8318 # SOLV-2629-TIP3-OH2-OT SOLV-2629-TIP3-H2-HT + 5702 72 8319 8320 # SOLV-2630-TIP3-OH2-OT SOLV-2630-TIP3-H1-HT + 5703 72 8319 8321 # SOLV-2630-TIP3-OH2-OT SOLV-2630-TIP3-H2-HT + 5704 72 8322 8323 # SOLV-2631-TIP3-OH2-OT SOLV-2631-TIP3-H1-HT + 5705 72 8322 8324 # SOLV-2631-TIP3-OH2-OT SOLV-2631-TIP3-H2-HT + 5706 72 8325 8326 # SOLV-2632-TIP3-OH2-OT SOLV-2632-TIP3-H1-HT + 5707 72 8325 8327 # SOLV-2632-TIP3-OH2-OT SOLV-2632-TIP3-H2-HT + 5708 72 8328 8329 # SOLV-2633-TIP3-OH2-OT SOLV-2633-TIP3-H1-HT + 5709 72 8328 8330 # SOLV-2633-TIP3-OH2-OT SOLV-2633-TIP3-H2-HT + 5710 72 8331 8332 # SOLV-2634-TIP3-OH2-OT SOLV-2634-TIP3-H1-HT + 5711 72 8331 8333 # SOLV-2634-TIP3-OH2-OT SOLV-2634-TIP3-H2-HT + 5712 72 8334 8335 # SOLV-2635-TIP3-OH2-OT SOLV-2635-TIP3-H1-HT + 5713 72 8334 8336 # SOLV-2635-TIP3-OH2-OT SOLV-2635-TIP3-H2-HT + 5714 72 8337 8338 # SOLV-2636-TIP3-OH2-OT SOLV-2636-TIP3-H1-HT + 5715 72 8337 8339 # SOLV-2636-TIP3-OH2-OT SOLV-2636-TIP3-H2-HT + 5716 72 8340 8341 # SOLV-2637-TIP3-OH2-OT SOLV-2637-TIP3-H1-HT + 5717 72 8340 8342 # SOLV-2637-TIP3-OH2-OT SOLV-2637-TIP3-H2-HT + 5718 72 8343 8344 # SOLV-2638-TIP3-OH2-OT SOLV-2638-TIP3-H1-HT + 5719 72 8343 8345 # SOLV-2638-TIP3-OH2-OT SOLV-2638-TIP3-H2-HT + 5720 72 8346 8347 # SOLV-2639-TIP3-OH2-OT SOLV-2639-TIP3-H1-HT + 5721 72 8346 8348 # SOLV-2639-TIP3-OH2-OT SOLV-2639-TIP3-H2-HT + 5722 72 8349 8350 # SOLV-2640-TIP3-OH2-OT SOLV-2640-TIP3-H1-HT + 5723 72 8349 8351 # SOLV-2640-TIP3-OH2-OT SOLV-2640-TIP3-H2-HT + 5724 72 8352 8353 # SOLV-2641-TIP3-OH2-OT SOLV-2641-TIP3-H1-HT + 5725 72 8352 8354 # SOLV-2641-TIP3-OH2-OT SOLV-2641-TIP3-H2-HT + 5726 72 8355 8356 # SOLV-2642-TIP3-OH2-OT SOLV-2642-TIP3-H1-HT + 5727 72 8355 8357 # SOLV-2642-TIP3-OH2-OT SOLV-2642-TIP3-H2-HT + 5728 72 8358 8359 # SOLV-2643-TIP3-OH2-OT SOLV-2643-TIP3-H1-HT + 5729 72 8358 8360 # SOLV-2643-TIP3-OH2-OT SOLV-2643-TIP3-H2-HT + 5730 72 8361 8362 # SOLV-2644-TIP3-OH2-OT SOLV-2644-TIP3-H1-HT + 5731 72 8361 8363 # SOLV-2644-TIP3-OH2-OT SOLV-2644-TIP3-H2-HT + 5732 72 8364 8365 # SOLV-2645-TIP3-OH2-OT SOLV-2645-TIP3-H1-HT + 5733 72 8364 8366 # SOLV-2645-TIP3-OH2-OT SOLV-2645-TIP3-H2-HT + 5734 72 8367 8368 # SOLV-2646-TIP3-OH2-OT SOLV-2646-TIP3-H1-HT + 5735 72 8367 8369 # SOLV-2646-TIP3-OH2-OT SOLV-2646-TIP3-H2-HT + 5736 72 8370 8371 # SOLV-2647-TIP3-OH2-OT SOLV-2647-TIP3-H1-HT + 5737 72 8370 8372 # SOLV-2647-TIP3-OH2-OT SOLV-2647-TIP3-H2-HT + 5738 72 8373 8374 # SOLV-2648-TIP3-OH2-OT SOLV-2648-TIP3-H1-HT + 5739 72 8373 8375 # SOLV-2648-TIP3-OH2-OT SOLV-2648-TIP3-H2-HT + 5740 72 8376 8377 # SOLV-2649-TIP3-OH2-OT SOLV-2649-TIP3-H1-HT + 5741 72 8376 8378 # SOLV-2649-TIP3-OH2-OT SOLV-2649-TIP3-H2-HT + 5742 72 8379 8380 # SOLV-2650-TIP3-OH2-OT SOLV-2650-TIP3-H1-HT + 5743 72 8379 8381 # SOLV-2650-TIP3-OH2-OT SOLV-2650-TIP3-H2-HT + 5744 72 8382 8383 # SOLV-2651-TIP3-OH2-OT SOLV-2651-TIP3-H1-HT + 5745 72 8382 8384 # SOLV-2651-TIP3-OH2-OT SOLV-2651-TIP3-H2-HT + 5746 72 8385 8386 # SOLV-2652-TIP3-OH2-OT SOLV-2652-TIP3-H1-HT + 5747 72 8385 8387 # SOLV-2652-TIP3-OH2-OT SOLV-2652-TIP3-H2-HT + 5748 72 8388 8389 # SOLV-2653-TIP3-OH2-OT SOLV-2653-TIP3-H1-HT + 5749 72 8388 8390 # SOLV-2653-TIP3-OH2-OT SOLV-2653-TIP3-H2-HT + 5750 72 8391 8392 # SOLV-2654-TIP3-OH2-OT SOLV-2654-TIP3-H1-HT + 5751 72 8391 8393 # SOLV-2654-TIP3-OH2-OT SOLV-2654-TIP3-H2-HT + 5752 72 8394 8395 # SOLV-2655-TIP3-OH2-OT SOLV-2655-TIP3-H1-HT + 5753 72 8394 8396 # SOLV-2655-TIP3-OH2-OT SOLV-2655-TIP3-H2-HT + 5754 72 8397 8398 # SOLV-2656-TIP3-OH2-OT SOLV-2656-TIP3-H1-HT + 5755 72 8397 8399 # SOLV-2656-TIP3-OH2-OT SOLV-2656-TIP3-H2-HT + 5756 72 8400 8401 # SOLV-2657-TIP3-OH2-OT SOLV-2657-TIP3-H1-HT + 5757 72 8400 8402 # SOLV-2657-TIP3-OH2-OT SOLV-2657-TIP3-H2-HT + 5758 72 8403 8404 # SOLV-2658-TIP3-OH2-OT SOLV-2658-TIP3-H1-HT + 5759 72 8403 8405 # SOLV-2658-TIP3-OH2-OT SOLV-2658-TIP3-H2-HT + 5760 72 8406 8407 # SOLV-2659-TIP3-OH2-OT SOLV-2659-TIP3-H1-HT + 5761 72 8406 8408 # SOLV-2659-TIP3-OH2-OT SOLV-2659-TIP3-H2-HT + 5762 72 8409 8410 # SOLV-2660-TIP3-OH2-OT SOLV-2660-TIP3-H1-HT + 5763 72 8409 8411 # SOLV-2660-TIP3-OH2-OT SOLV-2660-TIP3-H2-HT + 5764 72 8412 8413 # SOLV-2661-TIP3-OH2-OT SOLV-2661-TIP3-H1-HT + 5765 72 8412 8414 # SOLV-2661-TIP3-OH2-OT SOLV-2661-TIP3-H2-HT + 5766 72 8415 8416 # SOLV-2662-TIP3-OH2-OT SOLV-2662-TIP3-H1-HT + 5767 72 8415 8417 # SOLV-2662-TIP3-OH2-OT SOLV-2662-TIP3-H2-HT + 5768 72 8418 8419 # SOLV-2663-TIP3-OH2-OT SOLV-2663-TIP3-H1-HT + 5769 72 8418 8420 # SOLV-2663-TIP3-OH2-OT SOLV-2663-TIP3-H2-HT + 5770 72 8421 8422 # SOLV-2664-TIP3-OH2-OT SOLV-2664-TIP3-H1-HT + 5771 72 8421 8423 # SOLV-2664-TIP3-OH2-OT SOLV-2664-TIP3-H2-HT + 5772 72 8424 8425 # SOLV-2665-TIP3-OH2-OT SOLV-2665-TIP3-H1-HT + 5773 72 8424 8426 # SOLV-2665-TIP3-OH2-OT SOLV-2665-TIP3-H2-HT + 5774 72 8427 8428 # SOLV-2666-TIP3-OH2-OT SOLV-2666-TIP3-H1-HT + 5775 72 8427 8429 # SOLV-2666-TIP3-OH2-OT SOLV-2666-TIP3-H2-HT + 5776 72 8430 8431 # SOLV-2667-TIP3-OH2-OT SOLV-2667-TIP3-H1-HT + 5777 72 8430 8432 # SOLV-2667-TIP3-OH2-OT SOLV-2667-TIP3-H2-HT + 5778 72 8433 8434 # SOLV-2668-TIP3-OH2-OT SOLV-2668-TIP3-H1-HT + 5779 72 8433 8435 # SOLV-2668-TIP3-OH2-OT SOLV-2668-TIP3-H2-HT + 5780 72 8436 8437 # SOLV-2669-TIP3-OH2-OT SOLV-2669-TIP3-H1-HT + 5781 72 8436 8438 # SOLV-2669-TIP3-OH2-OT SOLV-2669-TIP3-H2-HT + 5782 72 8439 8440 # SOLV-2670-TIP3-OH2-OT SOLV-2670-TIP3-H1-HT + 5783 72 8439 8441 # SOLV-2670-TIP3-OH2-OT SOLV-2670-TIP3-H2-HT + 5784 72 8442 8443 # SOLV-2671-TIP3-OH2-OT SOLV-2671-TIP3-H1-HT + 5785 72 8442 8444 # SOLV-2671-TIP3-OH2-OT SOLV-2671-TIP3-H2-HT + 5786 72 8445 8446 # SOLV-2672-TIP3-OH2-OT SOLV-2672-TIP3-H1-HT + 5787 72 8445 8447 # SOLV-2672-TIP3-OH2-OT SOLV-2672-TIP3-H2-HT + 5788 72 8448 8449 # SOLV-2673-TIP3-OH2-OT SOLV-2673-TIP3-H1-HT + 5789 72 8448 8450 # SOLV-2673-TIP3-OH2-OT SOLV-2673-TIP3-H2-HT + 5790 72 8451 8452 # SOLV-2674-TIP3-OH2-OT SOLV-2674-TIP3-H1-HT + 5791 72 8451 8453 # SOLV-2674-TIP3-OH2-OT SOLV-2674-TIP3-H2-HT + 5792 72 8454 8455 # SOLV-2675-TIP3-OH2-OT SOLV-2675-TIP3-H1-HT + 5793 72 8454 8456 # SOLV-2675-TIP3-OH2-OT SOLV-2675-TIP3-H2-HT + 5794 72 8457 8458 # SOLV-2676-TIP3-OH2-OT SOLV-2676-TIP3-H1-HT + 5795 72 8457 8459 # SOLV-2676-TIP3-OH2-OT SOLV-2676-TIP3-H2-HT + 5796 72 8460 8461 # SOLV-2677-TIP3-OH2-OT SOLV-2677-TIP3-H1-HT + 5797 72 8460 8462 # SOLV-2677-TIP3-OH2-OT SOLV-2677-TIP3-H2-HT + 5798 72 8463 8464 # SOLV-2678-TIP3-OH2-OT SOLV-2678-TIP3-H1-HT + 5799 72 8463 8465 # SOLV-2678-TIP3-OH2-OT SOLV-2678-TIP3-H2-HT + 5800 72 8466 8467 # SOLV-2679-TIP3-OH2-OT SOLV-2679-TIP3-H1-HT + 5801 72 8466 8468 # SOLV-2679-TIP3-OH2-OT SOLV-2679-TIP3-H2-HT + 5802 72 8469 8470 # SOLV-2680-TIP3-OH2-OT SOLV-2680-TIP3-H1-HT + 5803 72 8469 8471 # SOLV-2680-TIP3-OH2-OT SOLV-2680-TIP3-H2-HT + 5804 72 8472 8473 # SOLV-2681-TIP3-OH2-OT SOLV-2681-TIP3-H1-HT + 5805 72 8472 8474 # SOLV-2681-TIP3-OH2-OT SOLV-2681-TIP3-H2-HT + 5806 72 8475 8476 # SOLV-2682-TIP3-OH2-OT SOLV-2682-TIP3-H1-HT + 5807 72 8475 8477 # SOLV-2682-TIP3-OH2-OT SOLV-2682-TIP3-H2-HT + 5808 72 8478 8479 # SOLV-2683-TIP3-OH2-OT SOLV-2683-TIP3-H1-HT + 5809 72 8478 8480 # SOLV-2683-TIP3-OH2-OT SOLV-2683-TIP3-H2-HT + 5810 72 8481 8482 # SOLV-2684-TIP3-OH2-OT SOLV-2684-TIP3-H1-HT + 5811 72 8481 8483 # SOLV-2684-TIP3-OH2-OT SOLV-2684-TIP3-H2-HT + 5812 72 8484 8485 # SOLV-2685-TIP3-OH2-OT SOLV-2685-TIP3-H1-HT + 5813 72 8484 8486 # SOLV-2685-TIP3-OH2-OT SOLV-2685-TIP3-H2-HT + 5814 72 8487 8488 # SOLV-2686-TIP3-OH2-OT SOLV-2686-TIP3-H1-HT + 5815 72 8487 8489 # SOLV-2686-TIP3-OH2-OT SOLV-2686-TIP3-H2-HT + 5816 72 8490 8491 # SOLV-2687-TIP3-OH2-OT SOLV-2687-TIP3-H1-HT + 5817 72 8490 8492 # SOLV-2687-TIP3-OH2-OT SOLV-2687-TIP3-H2-HT + 5818 72 8493 8494 # SOLV-2688-TIP3-OH2-OT SOLV-2688-TIP3-H1-HT + 5819 72 8493 8495 # SOLV-2688-TIP3-OH2-OT SOLV-2688-TIP3-H2-HT + 5820 72 8496 8497 # SOLV-2689-TIP3-OH2-OT SOLV-2689-TIP3-H1-HT + 5821 72 8496 8498 # SOLV-2689-TIP3-OH2-OT SOLV-2689-TIP3-H2-HT + 5822 72 8499 8500 # SOLV-2690-TIP3-OH2-OT SOLV-2690-TIP3-H1-HT + 5823 72 8499 8501 # SOLV-2690-TIP3-OH2-OT SOLV-2690-TIP3-H2-HT + 5824 72 8502 8503 # SOLV-2691-TIP3-OH2-OT SOLV-2691-TIP3-H1-HT + 5825 72 8502 8504 # SOLV-2691-TIP3-OH2-OT SOLV-2691-TIP3-H2-HT + 5826 72 8505 8506 # SOLV-2692-TIP3-OH2-OT SOLV-2692-TIP3-H1-HT + 5827 72 8505 8507 # SOLV-2692-TIP3-OH2-OT SOLV-2692-TIP3-H2-HT + 5828 72 8508 8509 # SOLV-2693-TIP3-OH2-OT SOLV-2693-TIP3-H1-HT + 5829 72 8508 8510 # SOLV-2693-TIP3-OH2-OT SOLV-2693-TIP3-H2-HT + 5830 72 8511 8512 # SOLV-2694-TIP3-OH2-OT SOLV-2694-TIP3-H1-HT + 5831 72 8511 8513 # SOLV-2694-TIP3-OH2-OT SOLV-2694-TIP3-H2-HT + 5832 72 8514 8515 # SOLV-2695-TIP3-OH2-OT SOLV-2695-TIP3-H1-HT + 5833 72 8514 8516 # SOLV-2695-TIP3-OH2-OT SOLV-2695-TIP3-H2-HT + 5834 72 8517 8518 # SOLV-2696-TIP3-OH2-OT SOLV-2696-TIP3-H1-HT + 5835 72 8517 8519 # SOLV-2696-TIP3-OH2-OT SOLV-2696-TIP3-H2-HT + 5836 72 8520 8521 # SOLV-2697-TIP3-OH2-OT SOLV-2697-TIP3-H1-HT + 5837 72 8520 8522 # SOLV-2697-TIP3-OH2-OT SOLV-2697-TIP3-H2-HT + 5838 72 8523 8524 # SOLV-2698-TIP3-OH2-OT SOLV-2698-TIP3-H1-HT + 5839 72 8523 8525 # SOLV-2698-TIP3-OH2-OT SOLV-2698-TIP3-H2-HT + 5840 72 8526 8527 # SOLV-2699-TIP3-OH2-OT SOLV-2699-TIP3-H1-HT + 5841 72 8526 8528 # SOLV-2699-TIP3-OH2-OT SOLV-2699-TIP3-H2-HT + 5842 72 8529 8530 # SOLV-2700-TIP3-OH2-OT SOLV-2700-TIP3-H1-HT + 5843 72 8529 8531 # SOLV-2700-TIP3-OH2-OT SOLV-2700-TIP3-H2-HT + 5844 72 8532 8533 # SOLV-2701-TIP3-OH2-OT SOLV-2701-TIP3-H1-HT + 5845 72 8532 8534 # SOLV-2701-TIP3-OH2-OT SOLV-2701-TIP3-H2-HT + 5846 72 8535 8536 # SOLV-2702-TIP3-OH2-OT SOLV-2702-TIP3-H1-HT + 5847 72 8535 8537 # SOLV-2702-TIP3-OH2-OT SOLV-2702-TIP3-H2-HT + 5848 72 8538 8539 # SOLV-2703-TIP3-OH2-OT SOLV-2703-TIP3-H1-HT + 5849 72 8538 8540 # SOLV-2703-TIP3-OH2-OT SOLV-2703-TIP3-H2-HT + 5850 72 8541 8542 # SOLV-2704-TIP3-OH2-OT SOLV-2704-TIP3-H1-HT + 5851 72 8541 8543 # SOLV-2704-TIP3-OH2-OT SOLV-2704-TIP3-H2-HT + 5852 72 8544 8545 # SOLV-2705-TIP3-OH2-OT SOLV-2705-TIP3-H1-HT + 5853 72 8544 8546 # SOLV-2705-TIP3-OH2-OT SOLV-2705-TIP3-H2-HT + 5854 72 8547 8548 # SOLV-2706-TIP3-OH2-OT SOLV-2706-TIP3-H1-HT + 5855 72 8547 8549 # SOLV-2706-TIP3-OH2-OT SOLV-2706-TIP3-H2-HT + 5856 72 8550 8551 # SOLV-2707-TIP3-OH2-OT SOLV-2707-TIP3-H1-HT + 5857 72 8550 8552 # SOLV-2707-TIP3-OH2-OT SOLV-2707-TIP3-H2-HT + 5858 72 8553 8554 # SOLV-2708-TIP3-OH2-OT SOLV-2708-TIP3-H1-HT + 5859 72 8553 8555 # SOLV-2708-TIP3-OH2-OT SOLV-2708-TIP3-H2-HT + 5860 72 8556 8557 # SOLV-2709-TIP3-OH2-OT SOLV-2709-TIP3-H1-HT + 5861 72 8556 8558 # SOLV-2709-TIP3-OH2-OT SOLV-2709-TIP3-H2-HT + 5862 72 8559 8560 # SOLV-2710-TIP3-OH2-OT SOLV-2710-TIP3-H1-HT + 5863 72 8559 8561 # SOLV-2710-TIP3-OH2-OT SOLV-2710-TIP3-H2-HT + 5864 72 8562 8563 # SOLV-2711-TIP3-OH2-OT SOLV-2711-TIP3-H1-HT + 5865 72 8562 8564 # SOLV-2711-TIP3-OH2-OT SOLV-2711-TIP3-H2-HT + 5866 72 8565 8566 # SOLV-2712-TIP3-OH2-OT SOLV-2712-TIP3-H1-HT + 5867 72 8565 8567 # SOLV-2712-TIP3-OH2-OT SOLV-2712-TIP3-H2-HT + 5868 72 8568 8569 # SOLV-2713-TIP3-OH2-OT SOLV-2713-TIP3-H1-HT + 5869 72 8568 8570 # SOLV-2713-TIP3-OH2-OT SOLV-2713-TIP3-H2-HT + 5870 72 8571 8572 # SOLV-2714-TIP3-OH2-OT SOLV-2714-TIP3-H1-HT + 5871 72 8571 8573 # SOLV-2714-TIP3-OH2-OT SOLV-2714-TIP3-H2-HT + 5872 72 8574 8575 # SOLV-2715-TIP3-OH2-OT SOLV-2715-TIP3-H1-HT + 5873 72 8574 8576 # SOLV-2715-TIP3-OH2-OT SOLV-2715-TIP3-H2-HT + 5874 72 8577 8578 # SOLV-2716-TIP3-OH2-OT SOLV-2716-TIP3-H1-HT + 5875 72 8577 8579 # SOLV-2716-TIP3-OH2-OT SOLV-2716-TIP3-H2-HT + 5876 72 8580 8581 # SOLV-2717-TIP3-OH2-OT SOLV-2717-TIP3-H1-HT + 5877 72 8580 8582 # SOLV-2717-TIP3-OH2-OT SOLV-2717-TIP3-H2-HT + 5878 72 8583 8584 # SOLV-2718-TIP3-OH2-OT SOLV-2718-TIP3-H1-HT + 5879 72 8583 8585 # SOLV-2718-TIP3-OH2-OT SOLV-2718-TIP3-H2-HT + 5880 72 8586 8587 # SOLV-2719-TIP3-OH2-OT SOLV-2719-TIP3-H1-HT + 5881 72 8586 8588 # SOLV-2719-TIP3-OH2-OT SOLV-2719-TIP3-H2-HT + 5882 72 8589 8590 # SOLV-2720-TIP3-OH2-OT SOLV-2720-TIP3-H1-HT + 5883 72 8589 8591 # SOLV-2720-TIP3-OH2-OT SOLV-2720-TIP3-H2-HT + 5884 72 8592 8593 # SOLV-2721-TIP3-OH2-OT SOLV-2721-TIP3-H1-HT + 5885 72 8592 8594 # SOLV-2721-TIP3-OH2-OT SOLV-2721-TIP3-H2-HT + 5886 72 8595 8596 # SOLV-2722-TIP3-OH2-OT SOLV-2722-TIP3-H1-HT + 5887 72 8595 8597 # SOLV-2722-TIP3-OH2-OT SOLV-2722-TIP3-H2-HT + 5888 72 8598 8599 # SOLV-2723-TIP3-OH2-OT SOLV-2723-TIP3-H1-HT + 5889 72 8598 8600 # SOLV-2723-TIP3-OH2-OT SOLV-2723-TIP3-H2-HT + 5890 72 8601 8602 # SOLV-2724-TIP3-OH2-OT SOLV-2724-TIP3-H1-HT + 5891 72 8601 8603 # SOLV-2724-TIP3-OH2-OT SOLV-2724-TIP3-H2-HT + 5892 72 8604 8605 # SOLV-2725-TIP3-OH2-OT SOLV-2725-TIP3-H1-HT + 5893 72 8604 8606 # SOLV-2725-TIP3-OH2-OT SOLV-2725-TIP3-H2-HT + 5894 72 8607 8608 # SOLV-2726-TIP3-OH2-OT SOLV-2726-TIP3-H1-HT + 5895 72 8607 8609 # SOLV-2726-TIP3-OH2-OT SOLV-2726-TIP3-H2-HT + 5896 72 8610 8611 # SOLV-2727-TIP3-OH2-OT SOLV-2727-TIP3-H1-HT + 5897 72 8610 8612 # SOLV-2727-TIP3-OH2-OT SOLV-2727-TIP3-H2-HT + 5898 72 8613 8614 # SOLV-2728-TIP3-OH2-OT SOLV-2728-TIP3-H1-HT + 5899 72 8613 8615 # SOLV-2728-TIP3-OH2-OT SOLV-2728-TIP3-H2-HT + 5900 72 8616 8617 # SOLV-2729-TIP3-OH2-OT SOLV-2729-TIP3-H1-HT + 5901 72 8616 8618 # SOLV-2729-TIP3-OH2-OT SOLV-2729-TIP3-H2-HT + 5902 72 8619 8620 # SOLV-2730-TIP3-OH2-OT SOLV-2730-TIP3-H1-HT + 5903 72 8619 8621 # SOLV-2730-TIP3-OH2-OT SOLV-2730-TIP3-H2-HT + 5904 72 8622 8623 # SOLV-2731-TIP3-OH2-OT SOLV-2731-TIP3-H1-HT + 5905 72 8622 8624 # SOLV-2731-TIP3-OH2-OT SOLV-2731-TIP3-H2-HT + 5906 72 8625 8626 # SOLV-2732-TIP3-OH2-OT SOLV-2732-TIP3-H1-HT + 5907 72 8625 8627 # SOLV-2732-TIP3-OH2-OT SOLV-2732-TIP3-H2-HT + 5908 72 8628 8629 # SOLV-2733-TIP3-OH2-OT SOLV-2733-TIP3-H1-HT + 5909 72 8628 8630 # SOLV-2733-TIP3-OH2-OT SOLV-2733-TIP3-H2-HT + 5910 72 8631 8632 # SOLV-2734-TIP3-OH2-OT SOLV-2734-TIP3-H1-HT + 5911 72 8631 8633 # SOLV-2734-TIP3-OH2-OT SOLV-2734-TIP3-H2-HT + 5912 72 8634 8635 # SOLV-2735-TIP3-OH2-OT SOLV-2735-TIP3-H1-HT + 5913 72 8634 8636 # SOLV-2735-TIP3-OH2-OT SOLV-2735-TIP3-H2-HT + 5914 72 8637 8638 # SOLV-2736-TIP3-OH2-OT SOLV-2736-TIP3-H1-HT + 5915 72 8637 8639 # SOLV-2736-TIP3-OH2-OT SOLV-2736-TIP3-H2-HT + 5916 72 8640 8641 # SOLV-2737-TIP3-OH2-OT SOLV-2737-TIP3-H1-HT + 5917 72 8640 8642 # SOLV-2737-TIP3-OH2-OT SOLV-2737-TIP3-H2-HT + 5918 72 8643 8644 # SOLV-2738-TIP3-OH2-OT SOLV-2738-TIP3-H1-HT + 5919 72 8643 8645 # SOLV-2738-TIP3-OH2-OT SOLV-2738-TIP3-H2-HT + 5920 72 8646 8647 # SOLV-2739-TIP3-OH2-OT SOLV-2739-TIP3-H1-HT + 5921 72 8646 8648 # SOLV-2739-TIP3-OH2-OT SOLV-2739-TIP3-H2-HT + 5922 72 8649 8650 # SOLV-2740-TIP3-OH2-OT SOLV-2740-TIP3-H1-HT + 5923 72 8649 8651 # SOLV-2740-TIP3-OH2-OT SOLV-2740-TIP3-H2-HT + 5924 72 8652 8653 # SOLV-2741-TIP3-OH2-OT SOLV-2741-TIP3-H1-HT + 5925 72 8652 8654 # SOLV-2741-TIP3-OH2-OT SOLV-2741-TIP3-H2-HT + 5926 72 8655 8656 # SOLV-2742-TIP3-OH2-OT SOLV-2742-TIP3-H1-HT + 5927 72 8655 8657 # SOLV-2742-TIP3-OH2-OT SOLV-2742-TIP3-H2-HT + 5928 72 8658 8659 # SOLV-2743-TIP3-OH2-OT SOLV-2743-TIP3-H1-HT + 5929 72 8658 8660 # SOLV-2743-TIP3-OH2-OT SOLV-2743-TIP3-H2-HT + 5930 72 8661 8662 # SOLV-2744-TIP3-OH2-OT SOLV-2744-TIP3-H1-HT + 5931 72 8661 8663 # SOLV-2744-TIP3-OH2-OT SOLV-2744-TIP3-H2-HT + 5932 72 8664 8665 # SOLV-2745-TIP3-OH2-OT SOLV-2745-TIP3-H1-HT + 5933 72 8664 8666 # SOLV-2745-TIP3-OH2-OT SOLV-2745-TIP3-H2-HT + 5934 72 8667 8668 # SOLV-2746-TIP3-OH2-OT SOLV-2746-TIP3-H1-HT + 5935 72 8667 8669 # SOLV-2746-TIP3-OH2-OT SOLV-2746-TIP3-H2-HT + 5936 72 8670 8671 # SOLV-2747-TIP3-OH2-OT SOLV-2747-TIP3-H1-HT + 5937 72 8670 8672 # SOLV-2747-TIP3-OH2-OT SOLV-2747-TIP3-H2-HT + 5938 72 8673 8674 # SOLV-2748-TIP3-OH2-OT SOLV-2748-TIP3-H1-HT + 5939 72 8673 8675 # SOLV-2748-TIP3-OH2-OT SOLV-2748-TIP3-H2-HT + 5940 72 8676 8677 # SOLV-2749-TIP3-OH2-OT SOLV-2749-TIP3-H1-HT + 5941 72 8676 8678 # SOLV-2749-TIP3-OH2-OT SOLV-2749-TIP3-H2-HT + 5942 72 8679 8680 # SOLV-2750-TIP3-OH2-OT SOLV-2750-TIP3-H1-HT + 5943 72 8679 8681 # SOLV-2750-TIP3-OH2-OT SOLV-2750-TIP3-H2-HT + 5944 72 8682 8683 # SOLV-2751-TIP3-OH2-OT SOLV-2751-TIP3-H1-HT + 5945 72 8682 8684 # SOLV-2751-TIP3-OH2-OT SOLV-2751-TIP3-H2-HT + 5946 72 8685 8686 # SOLV-2752-TIP3-OH2-OT SOLV-2752-TIP3-H1-HT + 5947 72 8685 8687 # SOLV-2752-TIP3-OH2-OT SOLV-2752-TIP3-H2-HT + 5948 72 8688 8689 # SOLV-2753-TIP3-OH2-OT SOLV-2753-TIP3-H1-HT + 5949 72 8688 8690 # SOLV-2753-TIP3-OH2-OT SOLV-2753-TIP3-H2-HT + 5950 72 8691 8692 # SOLV-2754-TIP3-OH2-OT SOLV-2754-TIP3-H1-HT + 5951 72 8691 8693 # SOLV-2754-TIP3-OH2-OT SOLV-2754-TIP3-H2-HT + 5952 72 8694 8695 # SOLV-2755-TIP3-OH2-OT SOLV-2755-TIP3-H1-HT + 5953 72 8694 8696 # SOLV-2755-TIP3-OH2-OT SOLV-2755-TIP3-H2-HT + 5954 72 8697 8698 # SOLV-2756-TIP3-OH2-OT SOLV-2756-TIP3-H1-HT + 5955 72 8697 8699 # SOLV-2756-TIP3-OH2-OT SOLV-2756-TIP3-H2-HT + 5956 72 8700 8701 # SOLV-2757-TIP3-OH2-OT SOLV-2757-TIP3-H1-HT + 5957 72 8700 8702 # SOLV-2757-TIP3-OH2-OT SOLV-2757-TIP3-H2-HT + 5958 72 8703 8704 # SOLV-2758-TIP3-OH2-OT SOLV-2758-TIP3-H1-HT + 5959 72 8703 8705 # SOLV-2758-TIP3-OH2-OT SOLV-2758-TIP3-H2-HT + 5960 72 8706 8707 # SOLV-2759-TIP3-OH2-OT SOLV-2759-TIP3-H1-HT + 5961 72 8706 8708 # SOLV-2759-TIP3-OH2-OT SOLV-2759-TIP3-H2-HT + 5962 72 8709 8710 # SOLV-2760-TIP3-OH2-OT SOLV-2760-TIP3-H1-HT + 5963 72 8709 8711 # SOLV-2760-TIP3-OH2-OT SOLV-2760-TIP3-H2-HT + 5964 72 8712 8713 # SOLV-2761-TIP3-OH2-OT SOLV-2761-TIP3-H1-HT + 5965 72 8712 8714 # SOLV-2761-TIP3-OH2-OT SOLV-2761-TIP3-H2-HT + 5966 72 8715 8716 # SOLV-2762-TIP3-OH2-OT SOLV-2762-TIP3-H1-HT + 5967 72 8715 8717 # SOLV-2762-TIP3-OH2-OT SOLV-2762-TIP3-H2-HT + 5968 72 8718 8719 # SOLV-2763-TIP3-OH2-OT SOLV-2763-TIP3-H1-HT + 5969 72 8718 8720 # SOLV-2763-TIP3-OH2-OT SOLV-2763-TIP3-H2-HT + 5970 72 8721 8722 # SOLV-2764-TIP3-OH2-OT SOLV-2764-TIP3-H1-HT + 5971 72 8721 8723 # SOLV-2764-TIP3-OH2-OT SOLV-2764-TIP3-H2-HT + 5972 72 8724 8725 # SOLV-2765-TIP3-OH2-OT SOLV-2765-TIP3-H1-HT + 5973 72 8724 8726 # SOLV-2765-TIP3-OH2-OT SOLV-2765-TIP3-H2-HT + 5974 72 8727 8728 # SOLV-2766-TIP3-OH2-OT SOLV-2766-TIP3-H1-HT + 5975 72 8727 8729 # SOLV-2766-TIP3-OH2-OT SOLV-2766-TIP3-H2-HT + 5976 72 8730 8731 # SOLV-2767-TIP3-OH2-OT SOLV-2767-TIP3-H1-HT + 5977 72 8730 8732 # SOLV-2767-TIP3-OH2-OT SOLV-2767-TIP3-H2-HT + 5978 72 8733 8734 # SOLV-2768-TIP3-OH2-OT SOLV-2768-TIP3-H1-HT + 5979 72 8733 8735 # SOLV-2768-TIP3-OH2-OT SOLV-2768-TIP3-H2-HT + 5980 72 8736 8737 # SOLV-2769-TIP3-OH2-OT SOLV-2769-TIP3-H1-HT + 5981 72 8736 8738 # SOLV-2769-TIP3-OH2-OT SOLV-2769-TIP3-H2-HT + 5982 72 8739 8740 # SOLV-2770-TIP3-OH2-OT SOLV-2770-TIP3-H1-HT + 5983 72 8739 8741 # SOLV-2770-TIP3-OH2-OT SOLV-2770-TIP3-H2-HT + 5984 72 8742 8743 # SOLV-2771-TIP3-OH2-OT SOLV-2771-TIP3-H1-HT + 5985 72 8742 8744 # SOLV-2771-TIP3-OH2-OT SOLV-2771-TIP3-H2-HT + 5986 72 8745 8746 # SOLV-2772-TIP3-OH2-OT SOLV-2772-TIP3-H1-HT + 5987 72 8745 8747 # SOLV-2772-TIP3-OH2-OT SOLV-2772-TIP3-H2-HT + 5988 72 8748 8749 # SOLV-2773-TIP3-OH2-OT SOLV-2773-TIP3-H1-HT + 5989 72 8748 8750 # SOLV-2773-TIP3-OH2-OT SOLV-2773-TIP3-H2-HT + 5990 72 8751 8752 # SOLV-2774-TIP3-OH2-OT SOLV-2774-TIP3-H1-HT + 5991 72 8751 8753 # SOLV-2774-TIP3-OH2-OT SOLV-2774-TIP3-H2-HT + 5992 72 8754 8755 # SOLV-2775-TIP3-OH2-OT SOLV-2775-TIP3-H1-HT + 5993 72 8754 8756 # SOLV-2775-TIP3-OH2-OT SOLV-2775-TIP3-H2-HT + 5994 72 8757 8758 # SOLV-2776-TIP3-OH2-OT SOLV-2776-TIP3-H1-HT + 5995 72 8757 8759 # SOLV-2776-TIP3-OH2-OT SOLV-2776-TIP3-H2-HT + 5996 72 8760 8761 # SOLV-2777-TIP3-OH2-OT SOLV-2777-TIP3-H1-HT + 5997 72 8760 8762 # SOLV-2777-TIP3-OH2-OT SOLV-2777-TIP3-H2-HT + 5998 72 8763 8764 # SOLV-2778-TIP3-OH2-OT SOLV-2778-TIP3-H1-HT + 5999 72 8763 8765 # SOLV-2778-TIP3-OH2-OT SOLV-2778-TIP3-H2-HT + 6000 72 8766 8767 # SOLV-2779-TIP3-OH2-OT SOLV-2779-TIP3-H1-HT + 6001 72 8766 8768 # SOLV-2779-TIP3-OH2-OT SOLV-2779-TIP3-H2-HT + 6002 72 8769 8770 # SOLV-2780-TIP3-OH2-OT SOLV-2780-TIP3-H1-HT + 6003 72 8769 8771 # SOLV-2780-TIP3-OH2-OT SOLV-2780-TIP3-H2-HT + 6004 72 8772 8773 # SOLV-2781-TIP3-OH2-OT SOLV-2781-TIP3-H1-HT + 6005 72 8772 8774 # SOLV-2781-TIP3-OH2-OT SOLV-2781-TIP3-H2-HT + 6006 72 8775 8776 # SOLV-2782-TIP3-OH2-OT SOLV-2782-TIP3-H1-HT + 6007 72 8775 8777 # SOLV-2782-TIP3-OH2-OT SOLV-2782-TIP3-H2-HT + 6008 72 8778 8779 # SOLV-2783-TIP3-OH2-OT SOLV-2783-TIP3-H1-HT + 6009 72 8778 8780 # SOLV-2783-TIP3-OH2-OT SOLV-2783-TIP3-H2-HT + 6010 72 8781 8782 # SOLV-2784-TIP3-OH2-OT SOLV-2784-TIP3-H1-HT + 6011 72 8781 8783 # SOLV-2784-TIP3-OH2-OT SOLV-2784-TIP3-H2-HT + 6012 72 8784 8785 # SOLV-2785-TIP3-OH2-OT SOLV-2785-TIP3-H1-HT + 6013 72 8784 8786 # SOLV-2785-TIP3-OH2-OT SOLV-2785-TIP3-H2-HT + 6014 72 8787 8788 # SOLV-2786-TIP3-OH2-OT SOLV-2786-TIP3-H1-HT + 6015 72 8787 8789 # SOLV-2786-TIP3-OH2-OT SOLV-2786-TIP3-H2-HT + 6016 72 8790 8791 # SOLV-2787-TIP3-OH2-OT SOLV-2787-TIP3-H1-HT + 6017 72 8790 8792 # SOLV-2787-TIP3-OH2-OT SOLV-2787-TIP3-H2-HT + 6018 72 8793 8794 # SOLV-2788-TIP3-OH2-OT SOLV-2788-TIP3-H1-HT + 6019 72 8793 8795 # SOLV-2788-TIP3-OH2-OT SOLV-2788-TIP3-H2-HT + 6020 72 8796 8797 # SOLV-2789-TIP3-OH2-OT SOLV-2789-TIP3-H1-HT + 6021 72 8796 8798 # SOLV-2789-TIP3-OH2-OT SOLV-2789-TIP3-H2-HT + 6022 72 8799 8800 # SOLV-2790-TIP3-OH2-OT SOLV-2790-TIP3-H1-HT + 6023 72 8799 8801 # SOLV-2790-TIP3-OH2-OT SOLV-2790-TIP3-H2-HT + 6024 72 8802 8803 # SOLV-2791-TIP3-OH2-OT SOLV-2791-TIP3-H1-HT + 6025 72 8802 8804 # SOLV-2791-TIP3-OH2-OT SOLV-2791-TIP3-H2-HT + 6026 72 8805 8806 # SOLV-2792-TIP3-OH2-OT SOLV-2792-TIP3-H1-HT + 6027 72 8805 8807 # SOLV-2792-TIP3-OH2-OT SOLV-2792-TIP3-H2-HT + 6028 72 8808 8809 # SOLV-2793-TIP3-OH2-OT SOLV-2793-TIP3-H1-HT + 6029 72 8808 8810 # SOLV-2793-TIP3-OH2-OT SOLV-2793-TIP3-H2-HT + 6030 72 8811 8812 # SOLV-2794-TIP3-OH2-OT SOLV-2794-TIP3-H1-HT + 6031 72 8811 8813 # SOLV-2794-TIP3-OH2-OT SOLV-2794-TIP3-H2-HT + 6032 72 8814 8815 # SOLV-2795-TIP3-OH2-OT SOLV-2795-TIP3-H1-HT + 6033 72 8814 8816 # SOLV-2795-TIP3-OH2-OT SOLV-2795-TIP3-H2-HT + 6034 72 8817 8818 # SOLV-2796-TIP3-OH2-OT SOLV-2796-TIP3-H1-HT + 6035 72 8817 8819 # SOLV-2796-TIP3-OH2-OT SOLV-2796-TIP3-H2-HT + 6036 72 8820 8821 # SOLV-2797-TIP3-OH2-OT SOLV-2797-TIP3-H1-HT + 6037 72 8820 8822 # SOLV-2797-TIP3-OH2-OT SOLV-2797-TIP3-H2-HT + 6038 72 8823 8824 # SOLV-2798-TIP3-OH2-OT SOLV-2798-TIP3-H1-HT + 6039 72 8823 8825 # SOLV-2798-TIP3-OH2-OT SOLV-2798-TIP3-H2-HT + 6040 72 8826 8827 # SOLV-2799-TIP3-OH2-OT SOLV-2799-TIP3-H1-HT + 6041 72 8826 8828 # SOLV-2799-TIP3-OH2-OT SOLV-2799-TIP3-H2-HT + 6042 72 8829 8830 # SOLV-2800-TIP3-OH2-OT SOLV-2800-TIP3-H1-HT + 6043 72 8829 8831 # SOLV-2800-TIP3-OH2-OT SOLV-2800-TIP3-H2-HT + 6044 72 8832 8833 # SOLV-2801-TIP3-OH2-OT SOLV-2801-TIP3-H1-HT + 6045 72 8832 8834 # SOLV-2801-TIP3-OH2-OT SOLV-2801-TIP3-H2-HT + 6046 72 8835 8836 # SOLV-2802-TIP3-OH2-OT SOLV-2802-TIP3-H1-HT + 6047 72 8835 8837 # SOLV-2802-TIP3-OH2-OT SOLV-2802-TIP3-H2-HT + 6048 72 8838 8839 # SOLV-2803-TIP3-OH2-OT SOLV-2803-TIP3-H1-HT + 6049 72 8838 8840 # SOLV-2803-TIP3-OH2-OT SOLV-2803-TIP3-H2-HT + 6050 72 8841 8842 # SOLV-2804-TIP3-OH2-OT SOLV-2804-TIP3-H1-HT + 6051 72 8841 8843 # SOLV-2804-TIP3-OH2-OT SOLV-2804-TIP3-H2-HT + 6052 72 8844 8845 # SOLV-2805-TIP3-OH2-OT SOLV-2805-TIP3-H1-HT + 6053 72 8844 8846 # SOLV-2805-TIP3-OH2-OT SOLV-2805-TIP3-H2-HT + 6054 72 8847 8848 # SOLV-2806-TIP3-OH2-OT SOLV-2806-TIP3-H1-HT + 6055 72 8847 8849 # SOLV-2806-TIP3-OH2-OT SOLV-2806-TIP3-H2-HT + 6056 72 8850 8851 # SOLV-2807-TIP3-OH2-OT SOLV-2807-TIP3-H1-HT + 6057 72 8850 8852 # SOLV-2807-TIP3-OH2-OT SOLV-2807-TIP3-H2-HT + 6058 72 8853 8854 # SOLV-2808-TIP3-OH2-OT SOLV-2808-TIP3-H1-HT + 6059 72 8853 8855 # SOLV-2808-TIP3-OH2-OT SOLV-2808-TIP3-H2-HT + 6060 72 8856 8857 # SOLV-2809-TIP3-OH2-OT SOLV-2809-TIP3-H1-HT + 6061 72 8856 8858 # SOLV-2809-TIP3-OH2-OT SOLV-2809-TIP3-H2-HT + 6062 72 8859 8860 # SOLV-2810-TIP3-OH2-OT SOLV-2810-TIP3-H1-HT + 6063 72 8859 8861 # SOLV-2810-TIP3-OH2-OT SOLV-2810-TIP3-H2-HT + 6064 72 8862 8863 # SOLV-2811-TIP3-OH2-OT SOLV-2811-TIP3-H1-HT + 6065 72 8862 8864 # SOLV-2811-TIP3-OH2-OT SOLV-2811-TIP3-H2-HT + 6066 72 8865 8866 # SOLV-2812-TIP3-OH2-OT SOLV-2812-TIP3-H1-HT + 6067 72 8865 8867 # SOLV-2812-TIP3-OH2-OT SOLV-2812-TIP3-H2-HT + 6068 72 8868 8869 # SOLV-2813-TIP3-OH2-OT SOLV-2813-TIP3-H1-HT + 6069 72 8868 8870 # SOLV-2813-TIP3-OH2-OT SOLV-2813-TIP3-H2-HT + 6070 72 8871 8872 # SOLV-2814-TIP3-OH2-OT SOLV-2814-TIP3-H1-HT + 6071 72 8871 8873 # SOLV-2814-TIP3-OH2-OT SOLV-2814-TIP3-H2-HT + 6072 72 8874 8875 # SOLV-2815-TIP3-OH2-OT SOLV-2815-TIP3-H1-HT + 6073 72 8874 8876 # SOLV-2815-TIP3-OH2-OT SOLV-2815-TIP3-H2-HT + 6074 72 8877 8878 # SOLV-2816-TIP3-OH2-OT SOLV-2816-TIP3-H1-HT + 6075 72 8877 8879 # SOLV-2816-TIP3-OH2-OT SOLV-2816-TIP3-H2-HT + 6076 72 8880 8881 # SOLV-2817-TIP3-OH2-OT SOLV-2817-TIP3-H1-HT + 6077 72 8880 8882 # SOLV-2817-TIP3-OH2-OT SOLV-2817-TIP3-H2-HT + 6078 72 8883 8884 # SOLV-2818-TIP3-OH2-OT SOLV-2818-TIP3-H1-HT + 6079 72 8883 8885 # SOLV-2818-TIP3-OH2-OT SOLV-2818-TIP3-H2-HT + 6080 72 8886 8887 # SOLV-2819-TIP3-OH2-OT SOLV-2819-TIP3-H1-HT + 6081 72 8886 8888 # SOLV-2819-TIP3-OH2-OT SOLV-2819-TIP3-H2-HT + 6082 72 8889 8890 # SOLV-2820-TIP3-OH2-OT SOLV-2820-TIP3-H1-HT + 6083 72 8889 8891 # SOLV-2820-TIP3-OH2-OT SOLV-2820-TIP3-H2-HT + 6084 72 8892 8893 # SOLV-2821-TIP3-OH2-OT SOLV-2821-TIP3-H1-HT + 6085 72 8892 8894 # SOLV-2821-TIP3-OH2-OT SOLV-2821-TIP3-H2-HT + 6086 72 8895 8896 # SOLV-2822-TIP3-OH2-OT SOLV-2822-TIP3-H1-HT + 6087 72 8895 8897 # SOLV-2822-TIP3-OH2-OT SOLV-2822-TIP3-H2-HT + 6088 72 8898 8899 # SOLV-2823-TIP3-OH2-OT SOLV-2823-TIP3-H1-HT + 6089 72 8898 8900 # SOLV-2823-TIP3-OH2-OT SOLV-2823-TIP3-H2-HT + 6090 72 8901 8902 # SOLV-2824-TIP3-OH2-OT SOLV-2824-TIP3-H1-HT + 6091 72 8901 8903 # SOLV-2824-TIP3-OH2-OT SOLV-2824-TIP3-H2-HT + 6092 72 8904 8905 # SOLV-2825-TIP3-OH2-OT SOLV-2825-TIP3-H1-HT + 6093 72 8904 8906 # SOLV-2825-TIP3-OH2-OT SOLV-2825-TIP3-H2-HT + 6094 72 8907 8908 # SOLV-2826-TIP3-OH2-OT SOLV-2826-TIP3-H1-HT + 6095 72 8907 8909 # SOLV-2826-TIP3-OH2-OT SOLV-2826-TIP3-H2-HT + 6096 72 8910 8911 # SOLV-2827-TIP3-OH2-OT SOLV-2827-TIP3-H1-HT + 6097 72 8910 8912 # SOLV-2827-TIP3-OH2-OT SOLV-2827-TIP3-H2-HT + 6098 72 8913 8914 # SOLV-2828-TIP3-OH2-OT SOLV-2828-TIP3-H1-HT + 6099 72 8913 8915 # SOLV-2828-TIP3-OH2-OT SOLV-2828-TIP3-H2-HT + 6100 72 8916 8917 # SOLV-2829-TIP3-OH2-OT SOLV-2829-TIP3-H1-HT + 6101 72 8916 8918 # SOLV-2829-TIP3-OH2-OT SOLV-2829-TIP3-H2-HT + 6102 72 8919 8920 # SOLV-2830-TIP3-OH2-OT SOLV-2830-TIP3-H1-HT + 6103 72 8919 8921 # SOLV-2830-TIP3-OH2-OT SOLV-2830-TIP3-H2-HT + 6104 72 8922 8923 # SOLV-2831-TIP3-OH2-OT SOLV-2831-TIP3-H1-HT + 6105 72 8922 8924 # SOLV-2831-TIP3-OH2-OT SOLV-2831-TIP3-H2-HT + 6106 72 8925 8926 # SOLV-2832-TIP3-OH2-OT SOLV-2832-TIP3-H1-HT + 6107 72 8925 8927 # SOLV-2832-TIP3-OH2-OT SOLV-2832-TIP3-H2-HT + 6108 72 8928 8929 # SOLV-2833-TIP3-OH2-OT SOLV-2833-TIP3-H1-HT + 6109 72 8928 8930 # SOLV-2833-TIP3-OH2-OT SOLV-2833-TIP3-H2-HT + 6110 72 8931 8932 # SOLV-2834-TIP3-OH2-OT SOLV-2834-TIP3-H1-HT + 6111 72 8931 8933 # SOLV-2834-TIP3-OH2-OT SOLV-2834-TIP3-H2-HT + 6112 72 8934 8935 # SOLV-2835-TIP3-OH2-OT SOLV-2835-TIP3-H1-HT + 6113 72 8934 8936 # SOLV-2835-TIP3-OH2-OT SOLV-2835-TIP3-H2-HT + 6114 72 8937 8938 # SOLV-2836-TIP3-OH2-OT SOLV-2836-TIP3-H1-HT + 6115 72 8937 8939 # SOLV-2836-TIP3-OH2-OT SOLV-2836-TIP3-H2-HT + 6116 72 8940 8941 # SOLV-2837-TIP3-OH2-OT SOLV-2837-TIP3-H1-HT + 6117 72 8940 8942 # SOLV-2837-TIP3-OH2-OT SOLV-2837-TIP3-H2-HT + 6118 72 8943 8944 # SOLV-2838-TIP3-OH2-OT SOLV-2838-TIP3-H1-HT + 6119 72 8943 8945 # SOLV-2838-TIP3-OH2-OT SOLV-2838-TIP3-H2-HT + 6120 72 8946 8947 # SOLV-2839-TIP3-OH2-OT SOLV-2839-TIP3-H1-HT + 6121 72 8946 8948 # SOLV-2839-TIP3-OH2-OT SOLV-2839-TIP3-H2-HT + 6122 72 8949 8950 # SOLV-2840-TIP3-OH2-OT SOLV-2840-TIP3-H1-HT + 6123 72 8949 8951 # SOLV-2840-TIP3-OH2-OT SOLV-2840-TIP3-H2-HT + 6124 72 8952 8953 # SOLV-2841-TIP3-OH2-OT SOLV-2841-TIP3-H1-HT + 6125 72 8952 8954 # SOLV-2841-TIP3-OH2-OT SOLV-2841-TIP3-H2-HT + 6126 72 8955 8956 # SOLV-2842-TIP3-OH2-OT SOLV-2842-TIP3-H1-HT + 6127 72 8955 8957 # SOLV-2842-TIP3-OH2-OT SOLV-2842-TIP3-H2-HT + 6128 72 8958 8959 # SOLV-2843-TIP3-OH2-OT SOLV-2843-TIP3-H1-HT + 6129 72 8958 8960 # SOLV-2843-TIP3-OH2-OT SOLV-2843-TIP3-H2-HT + 6130 72 8961 8962 # SOLV-2844-TIP3-OH2-OT SOLV-2844-TIP3-H1-HT + 6131 72 8961 8963 # SOLV-2844-TIP3-OH2-OT SOLV-2844-TIP3-H2-HT + 6132 72 8964 8965 # SOLV-2845-TIP3-OH2-OT SOLV-2845-TIP3-H1-HT + 6133 72 8964 8966 # SOLV-2845-TIP3-OH2-OT SOLV-2845-TIP3-H2-HT + 6134 72 8967 8968 # SOLV-2846-TIP3-OH2-OT SOLV-2846-TIP3-H1-HT + 6135 72 8967 8969 # SOLV-2846-TIP3-OH2-OT SOLV-2846-TIP3-H2-HT + 6136 72 8970 8971 # SOLV-2847-TIP3-OH2-OT SOLV-2847-TIP3-H1-HT + 6137 72 8970 8972 # SOLV-2847-TIP3-OH2-OT SOLV-2847-TIP3-H2-HT + 6138 72 8973 8974 # SOLV-2848-TIP3-OH2-OT SOLV-2848-TIP3-H1-HT + 6139 72 8973 8975 # SOLV-2848-TIP3-OH2-OT SOLV-2848-TIP3-H2-HT + 6140 72 8976 8977 # SOLV-2849-TIP3-OH2-OT SOLV-2849-TIP3-H1-HT + 6141 72 8976 8978 # SOLV-2849-TIP3-OH2-OT SOLV-2849-TIP3-H2-HT + 6142 72 8979 8980 # SOLV-2850-TIP3-OH2-OT SOLV-2850-TIP3-H1-HT + 6143 72 8979 8981 # SOLV-2850-TIP3-OH2-OT SOLV-2850-TIP3-H2-HT + 6144 72 8982 8983 # SOLV-2851-TIP3-OH2-OT SOLV-2851-TIP3-H1-HT + 6145 72 8982 8984 # SOLV-2851-TIP3-OH2-OT SOLV-2851-TIP3-H2-HT + 6146 72 8985 8986 # SOLV-2852-TIP3-OH2-OT SOLV-2852-TIP3-H1-HT + 6147 72 8985 8987 # SOLV-2852-TIP3-OH2-OT SOLV-2852-TIP3-H2-HT + 6148 72 8988 8989 # SOLV-2853-TIP3-OH2-OT SOLV-2853-TIP3-H1-HT + 6149 72 8988 8990 # SOLV-2853-TIP3-OH2-OT SOLV-2853-TIP3-H2-HT + 6150 72 8991 8992 # SOLV-2854-TIP3-OH2-OT SOLV-2854-TIP3-H1-HT + 6151 72 8991 8993 # SOLV-2854-TIP3-OH2-OT SOLV-2854-TIP3-H2-HT + 6152 72 8994 8995 # SOLV-2855-TIP3-OH2-OT SOLV-2855-TIP3-H1-HT + 6153 72 8994 8996 # SOLV-2855-TIP3-OH2-OT SOLV-2855-TIP3-H2-HT + 6154 72 8997 8998 # SOLV-2856-TIP3-OH2-OT SOLV-2856-TIP3-H1-HT + 6155 72 8997 8999 # SOLV-2856-TIP3-OH2-OT SOLV-2856-TIP3-H2-HT + 6156 72 9000 9001 # SOLV-2857-TIP3-OH2-OT SOLV-2857-TIP3-H1-HT + 6157 72 9000 9002 # SOLV-2857-TIP3-OH2-OT SOLV-2857-TIP3-H2-HT + 6158 72 9003 9004 # SOLV-2858-TIP3-OH2-OT SOLV-2858-TIP3-H1-HT + 6159 72 9003 9005 # SOLV-2858-TIP3-OH2-OT SOLV-2858-TIP3-H2-HT + 6160 72 9006 9007 # SOLV-2859-TIP3-OH2-OT SOLV-2859-TIP3-H1-HT + 6161 72 9006 9008 # SOLV-2859-TIP3-OH2-OT SOLV-2859-TIP3-H2-HT + 6162 72 9009 9010 # SOLV-2860-TIP3-OH2-OT SOLV-2860-TIP3-H1-HT + 6163 72 9009 9011 # SOLV-2860-TIP3-OH2-OT SOLV-2860-TIP3-H2-HT + 6164 72 9012 9013 # SOLV-2861-TIP3-OH2-OT SOLV-2861-TIP3-H1-HT + 6165 72 9012 9014 # SOLV-2861-TIP3-OH2-OT SOLV-2861-TIP3-H2-HT + 6166 72 9015 9016 # SOLV-2862-TIP3-OH2-OT SOLV-2862-TIP3-H1-HT + 6167 72 9015 9017 # SOLV-2862-TIP3-OH2-OT SOLV-2862-TIP3-H2-HT + 6168 72 9018 9019 # SOLV-2863-TIP3-OH2-OT SOLV-2863-TIP3-H1-HT + 6169 72 9018 9020 # SOLV-2863-TIP3-OH2-OT SOLV-2863-TIP3-H2-HT + 6170 72 9021 9022 # SOLV-2864-TIP3-OH2-OT SOLV-2864-TIP3-H1-HT + 6171 72 9021 9023 # SOLV-2864-TIP3-OH2-OT SOLV-2864-TIP3-H2-HT + 6172 72 9024 9025 # SOLV-2865-TIP3-OH2-OT SOLV-2865-TIP3-H1-HT + 6173 72 9024 9026 # SOLV-2865-TIP3-OH2-OT SOLV-2865-TIP3-H2-HT + 6174 72 9027 9028 # SOLV-2866-TIP3-OH2-OT SOLV-2866-TIP3-H1-HT + 6175 72 9027 9029 # SOLV-2866-TIP3-OH2-OT SOLV-2866-TIP3-H2-HT + 6176 72 9030 9031 # SOLV-2867-TIP3-OH2-OT SOLV-2867-TIP3-H1-HT + 6177 72 9030 9032 # SOLV-2867-TIP3-OH2-OT SOLV-2867-TIP3-H2-HT + 6178 72 9033 9034 # SOLV-2868-TIP3-OH2-OT SOLV-2868-TIP3-H1-HT + 6179 72 9033 9035 # SOLV-2868-TIP3-OH2-OT SOLV-2868-TIP3-H2-HT + 6180 72 9036 9037 # SOLV-2869-TIP3-OH2-OT SOLV-2869-TIP3-H1-HT + 6181 72 9036 9038 # SOLV-2869-TIP3-OH2-OT SOLV-2869-TIP3-H2-HT + 6182 72 9039 9040 # SOLV-2870-TIP3-OH2-OT SOLV-2870-TIP3-H1-HT + 6183 72 9039 9041 # SOLV-2870-TIP3-OH2-OT SOLV-2870-TIP3-H2-HT + 6184 72 9042 9043 # SOLV-2871-TIP3-OH2-OT SOLV-2871-TIP3-H1-HT + 6185 72 9042 9044 # SOLV-2871-TIP3-OH2-OT SOLV-2871-TIP3-H2-HT + 6186 72 9045 9046 # SOLV-2872-TIP3-OH2-OT SOLV-2872-TIP3-H1-HT + 6187 72 9045 9047 # SOLV-2872-TIP3-OH2-OT SOLV-2872-TIP3-H2-HT + 6188 72 9048 9049 # SOLV-2873-TIP3-OH2-OT SOLV-2873-TIP3-H1-HT + 6189 72 9048 9050 # SOLV-2873-TIP3-OH2-OT SOLV-2873-TIP3-H2-HT + 6190 72 9051 9052 # SOLV-2874-TIP3-OH2-OT SOLV-2874-TIP3-H1-HT + 6191 72 9051 9053 # SOLV-2874-TIP3-OH2-OT SOLV-2874-TIP3-H2-HT + 6192 72 9054 9055 # SOLV-2875-TIP3-OH2-OT SOLV-2875-TIP3-H1-HT + 6193 72 9054 9056 # SOLV-2875-TIP3-OH2-OT SOLV-2875-TIP3-H2-HT + 6194 72 9057 9058 # SOLV-2876-TIP3-OH2-OT SOLV-2876-TIP3-H1-HT + 6195 72 9057 9059 # SOLV-2876-TIP3-OH2-OT SOLV-2876-TIP3-H2-HT + 6196 72 9060 9061 # SOLV-2877-TIP3-OH2-OT SOLV-2877-TIP3-H1-HT + 6197 72 9060 9062 # SOLV-2877-TIP3-OH2-OT SOLV-2877-TIP3-H2-HT + 6198 72 9063 9064 # SOLV-2878-TIP3-OH2-OT SOLV-2878-TIP3-H1-HT + 6199 72 9063 9065 # SOLV-2878-TIP3-OH2-OT SOLV-2878-TIP3-H2-HT + 6200 72 9066 9067 # SOLV-2879-TIP3-OH2-OT SOLV-2879-TIP3-H1-HT + 6201 72 9066 9068 # SOLV-2879-TIP3-OH2-OT SOLV-2879-TIP3-H2-HT + 6202 72 9069 9070 # SOLV-2880-TIP3-OH2-OT SOLV-2880-TIP3-H1-HT + 6203 72 9069 9071 # SOLV-2880-TIP3-OH2-OT SOLV-2880-TIP3-H2-HT + 6204 72 9072 9073 # SOLV-2881-TIP3-OH2-OT SOLV-2881-TIP3-H1-HT + 6205 72 9072 9074 # SOLV-2881-TIP3-OH2-OT SOLV-2881-TIP3-H2-HT + 6206 72 9075 9076 # SOLV-2882-TIP3-OH2-OT SOLV-2882-TIP3-H1-HT + 6207 72 9075 9077 # SOLV-2882-TIP3-OH2-OT SOLV-2882-TIP3-H2-HT + 6208 72 9078 9079 # SOLV-2883-TIP3-OH2-OT SOLV-2883-TIP3-H1-HT + 6209 72 9078 9080 # SOLV-2883-TIP3-OH2-OT SOLV-2883-TIP3-H2-HT + 6210 72 9081 9082 # SOLV-2884-TIP3-OH2-OT SOLV-2884-TIP3-H1-HT + 6211 72 9081 9083 # SOLV-2884-TIP3-OH2-OT SOLV-2884-TIP3-H2-HT + 6212 72 9084 9085 # SOLV-2885-TIP3-OH2-OT SOLV-2885-TIP3-H1-HT + 6213 72 9084 9086 # SOLV-2885-TIP3-OH2-OT SOLV-2885-TIP3-H2-HT + 6214 72 9087 9088 # SOLV-2886-TIP3-OH2-OT SOLV-2886-TIP3-H1-HT + 6215 72 9087 9089 # SOLV-2886-TIP3-OH2-OT SOLV-2886-TIP3-H2-HT + 6216 72 9090 9091 # SOLV-2887-TIP3-OH2-OT SOLV-2887-TIP3-H1-HT + 6217 72 9090 9092 # SOLV-2887-TIP3-OH2-OT SOLV-2887-TIP3-H2-HT + 6218 72 9093 9094 # SOLV-2888-TIP3-OH2-OT SOLV-2888-TIP3-H1-HT + 6219 72 9093 9095 # SOLV-2888-TIP3-OH2-OT SOLV-2888-TIP3-H2-HT + 6220 72 9096 9097 # SOLV-2889-TIP3-OH2-OT SOLV-2889-TIP3-H1-HT + 6221 72 9096 9098 # SOLV-2889-TIP3-OH2-OT SOLV-2889-TIP3-H2-HT + 6222 72 9099 9100 # SOLV-2890-TIP3-OH2-OT SOLV-2890-TIP3-H1-HT + 6223 72 9099 9101 # SOLV-2890-TIP3-OH2-OT SOLV-2890-TIP3-H2-HT + 6224 72 9102 9103 # SOLV-2891-TIP3-OH2-OT SOLV-2891-TIP3-H1-HT + 6225 72 9102 9104 # SOLV-2891-TIP3-OH2-OT SOLV-2891-TIP3-H2-HT + 6226 72 9105 9106 # SOLV-2892-TIP3-OH2-OT SOLV-2892-TIP3-H1-HT + 6227 72 9105 9107 # SOLV-2892-TIP3-OH2-OT SOLV-2892-TIP3-H2-HT + 6228 72 9108 9109 # SOLV-2893-TIP3-OH2-OT SOLV-2893-TIP3-H1-HT + 6229 72 9108 9110 # SOLV-2893-TIP3-OH2-OT SOLV-2893-TIP3-H2-HT + 6230 72 9111 9112 # SOLV-2894-TIP3-OH2-OT SOLV-2894-TIP3-H1-HT + 6231 72 9111 9113 # SOLV-2894-TIP3-OH2-OT SOLV-2894-TIP3-H2-HT + 6232 72 9114 9115 # SOLV-2895-TIP3-OH2-OT SOLV-2895-TIP3-H1-HT + 6233 72 9114 9116 # SOLV-2895-TIP3-OH2-OT SOLV-2895-TIP3-H2-HT + 6234 72 9117 9118 # SOLV-2896-TIP3-OH2-OT SOLV-2896-TIP3-H1-HT + 6235 72 9117 9119 # SOLV-2896-TIP3-OH2-OT SOLV-2896-TIP3-H2-HT + 6236 72 9120 9121 # SOLV-2897-TIP3-OH2-OT SOLV-2897-TIP3-H1-HT + 6237 72 9120 9122 # SOLV-2897-TIP3-OH2-OT SOLV-2897-TIP3-H2-HT + 6238 72 9123 9124 # SOLV-2898-TIP3-OH2-OT SOLV-2898-TIP3-H1-HT + 6239 72 9123 9125 # SOLV-2898-TIP3-OH2-OT SOLV-2898-TIP3-H2-HT + 6240 72 9126 9127 # SOLV-2899-TIP3-OH2-OT SOLV-2899-TIP3-H1-HT + 6241 72 9126 9128 # SOLV-2899-TIP3-OH2-OT SOLV-2899-TIP3-H2-HT + 6242 72 9129 9130 # SOLV-2900-TIP3-OH2-OT SOLV-2900-TIP3-H1-HT + 6243 72 9129 9131 # SOLV-2900-TIP3-OH2-OT SOLV-2900-TIP3-H2-HT + 6244 72 9132 9133 # SOLV-2901-TIP3-OH2-OT SOLV-2901-TIP3-H1-HT + 6245 72 9132 9134 # SOLV-2901-TIP3-OH2-OT SOLV-2901-TIP3-H2-HT + 6246 72 9135 9136 # SOLV-2902-TIP3-OH2-OT SOLV-2902-TIP3-H1-HT + 6247 72 9135 9137 # SOLV-2902-TIP3-OH2-OT SOLV-2902-TIP3-H2-HT + 6248 72 9138 9139 # SOLV-2903-TIP3-OH2-OT SOLV-2903-TIP3-H1-HT + 6249 72 9138 9140 # SOLV-2903-TIP3-OH2-OT SOLV-2903-TIP3-H2-HT + 6250 72 9141 9142 # SOLV-2904-TIP3-OH2-OT SOLV-2904-TIP3-H1-HT + 6251 72 9141 9143 # SOLV-2904-TIP3-OH2-OT SOLV-2904-TIP3-H2-HT + 6252 72 9144 9145 # SOLV-2905-TIP3-OH2-OT SOLV-2905-TIP3-H1-HT + 6253 72 9144 9146 # SOLV-2905-TIP3-OH2-OT SOLV-2905-TIP3-H2-HT + 6254 72 9147 9148 # SOLV-2906-TIP3-OH2-OT SOLV-2906-TIP3-H1-HT + 6255 72 9147 9149 # SOLV-2906-TIP3-OH2-OT SOLV-2906-TIP3-H2-HT + 6256 72 9150 9151 # SOLV-2907-TIP3-OH2-OT SOLV-2907-TIP3-H1-HT + 6257 72 9150 9152 # SOLV-2907-TIP3-OH2-OT SOLV-2907-TIP3-H2-HT + 6258 72 9153 9154 # SOLV-2908-TIP3-OH2-OT SOLV-2908-TIP3-H1-HT + 6259 72 9153 9155 # SOLV-2908-TIP3-OH2-OT SOLV-2908-TIP3-H2-HT + 6260 72 9156 9157 # SOLV-2909-TIP3-OH2-OT SOLV-2909-TIP3-H1-HT + 6261 72 9156 9158 # SOLV-2909-TIP3-OH2-OT SOLV-2909-TIP3-H2-HT + 6262 72 9159 9160 # SOLV-2910-TIP3-OH2-OT SOLV-2910-TIP3-H1-HT + 6263 72 9159 9161 # SOLV-2910-TIP3-OH2-OT SOLV-2910-TIP3-H2-HT + 6264 72 9162 9163 # SOLV-2911-TIP3-OH2-OT SOLV-2911-TIP3-H1-HT + 6265 72 9162 9164 # SOLV-2911-TIP3-OH2-OT SOLV-2911-TIP3-H2-HT + 6266 72 9165 9166 # SOLV-2912-TIP3-OH2-OT SOLV-2912-TIP3-H1-HT + 6267 72 9165 9167 # SOLV-2912-TIP3-OH2-OT SOLV-2912-TIP3-H2-HT + 6268 72 9168 9169 # SOLV-2913-TIP3-OH2-OT SOLV-2913-TIP3-H1-HT + 6269 72 9168 9170 # SOLV-2913-TIP3-OH2-OT SOLV-2913-TIP3-H2-HT + 6270 72 9171 9172 # SOLV-2914-TIP3-OH2-OT SOLV-2914-TIP3-H1-HT + 6271 72 9171 9173 # SOLV-2914-TIP3-OH2-OT SOLV-2914-TIP3-H2-HT + 6272 72 9174 9175 # SOLV-2915-TIP3-OH2-OT SOLV-2915-TIP3-H1-HT + 6273 72 9174 9176 # SOLV-2915-TIP3-OH2-OT SOLV-2915-TIP3-H2-HT + 6274 72 9177 9178 # SOLV-2916-TIP3-OH2-OT SOLV-2916-TIP3-H1-HT + 6275 72 9177 9179 # SOLV-2916-TIP3-OH2-OT SOLV-2916-TIP3-H2-HT + 6276 72 9180 9181 # SOLV-2917-TIP3-OH2-OT SOLV-2917-TIP3-H1-HT + 6277 72 9180 9182 # SOLV-2917-TIP3-OH2-OT SOLV-2917-TIP3-H2-HT + 6278 72 9183 9184 # SOLV-2918-TIP3-OH2-OT SOLV-2918-TIP3-H1-HT + 6279 72 9183 9185 # SOLV-2918-TIP3-OH2-OT SOLV-2918-TIP3-H2-HT + 6280 72 9186 9187 # SOLV-2919-TIP3-OH2-OT SOLV-2919-TIP3-H1-HT + 6281 72 9186 9188 # SOLV-2919-TIP3-OH2-OT SOLV-2919-TIP3-H2-HT + 6282 72 9189 9190 # SOLV-2920-TIP3-OH2-OT SOLV-2920-TIP3-H1-HT + 6283 72 9189 9191 # SOLV-2920-TIP3-OH2-OT SOLV-2920-TIP3-H2-HT + 6284 72 9192 9193 # SOLV-2921-TIP3-OH2-OT SOLV-2921-TIP3-H1-HT + 6285 72 9192 9194 # SOLV-2921-TIP3-OH2-OT SOLV-2921-TIP3-H2-HT + 6286 72 9195 9196 # SOLV-2922-TIP3-OH2-OT SOLV-2922-TIP3-H1-HT + 6287 72 9195 9197 # SOLV-2922-TIP3-OH2-OT SOLV-2922-TIP3-H2-HT + 6288 72 9198 9199 # SOLV-2923-TIP3-OH2-OT SOLV-2923-TIP3-H1-HT + 6289 72 9198 9200 # SOLV-2923-TIP3-OH2-OT SOLV-2923-TIP3-H2-HT + 6290 72 9201 9202 # SOLV-2924-TIP3-OH2-OT SOLV-2924-TIP3-H1-HT + 6291 72 9201 9203 # SOLV-2924-TIP3-OH2-OT SOLV-2924-TIP3-H2-HT + 6292 72 9204 9205 # SOLV-2925-TIP3-OH2-OT SOLV-2925-TIP3-H1-HT + 6293 72 9204 9206 # SOLV-2925-TIP3-OH2-OT SOLV-2925-TIP3-H2-HT + 6294 72 9207 9208 # SOLV-2926-TIP3-OH2-OT SOLV-2926-TIP3-H1-HT + 6295 72 9207 9209 # SOLV-2926-TIP3-OH2-OT SOLV-2926-TIP3-H2-HT + 6296 72 9210 9211 # SOLV-2927-TIP3-OH2-OT SOLV-2927-TIP3-H1-HT + 6297 72 9210 9212 # SOLV-2927-TIP3-OH2-OT SOLV-2927-TIP3-H2-HT + 6298 72 9213 9214 # SOLV-2928-TIP3-OH2-OT SOLV-2928-TIP3-H1-HT + 6299 72 9213 9215 # SOLV-2928-TIP3-OH2-OT SOLV-2928-TIP3-H2-HT + 6300 72 9216 9217 # SOLV-2929-TIP3-OH2-OT SOLV-2929-TIP3-H1-HT + 6301 72 9216 9218 # SOLV-2929-TIP3-OH2-OT SOLV-2929-TIP3-H2-HT + 6302 72 9219 9220 # SOLV-2930-TIP3-OH2-OT SOLV-2930-TIP3-H1-HT + 6303 72 9219 9221 # SOLV-2930-TIP3-OH2-OT SOLV-2930-TIP3-H2-HT + 6304 72 9222 9223 # SOLV-2931-TIP3-OH2-OT SOLV-2931-TIP3-H1-HT + 6305 72 9222 9224 # SOLV-2931-TIP3-OH2-OT SOLV-2931-TIP3-H2-HT + 6306 72 9225 9226 # SOLV-2932-TIP3-OH2-OT SOLV-2932-TIP3-H1-HT + 6307 72 9225 9227 # SOLV-2932-TIP3-OH2-OT SOLV-2932-TIP3-H2-HT + 6308 72 9228 9229 # SOLV-2933-TIP3-OH2-OT SOLV-2933-TIP3-H1-HT + 6309 72 9228 9230 # SOLV-2933-TIP3-OH2-OT SOLV-2933-TIP3-H2-HT + 6310 72 9231 9232 # SOLV-2934-TIP3-OH2-OT SOLV-2934-TIP3-H1-HT + 6311 72 9231 9233 # SOLV-2934-TIP3-OH2-OT SOLV-2934-TIP3-H2-HT + 6312 72 9234 9235 # SOLV-2935-TIP3-OH2-OT SOLV-2935-TIP3-H1-HT + 6313 72 9234 9236 # SOLV-2935-TIP3-OH2-OT SOLV-2935-TIP3-H2-HT + 6314 72 9237 9238 # SOLV-2936-TIP3-OH2-OT SOLV-2936-TIP3-H1-HT + 6315 72 9237 9239 # SOLV-2936-TIP3-OH2-OT SOLV-2936-TIP3-H2-HT + 6316 72 9240 9241 # SOLV-2937-TIP3-OH2-OT SOLV-2937-TIP3-H1-HT + 6317 72 9240 9242 # SOLV-2937-TIP3-OH2-OT SOLV-2937-TIP3-H2-HT + 6318 72 9243 9244 # SOLV-2938-TIP3-OH2-OT SOLV-2938-TIP3-H1-HT + 6319 72 9243 9245 # SOLV-2938-TIP3-OH2-OT SOLV-2938-TIP3-H2-HT + 6320 72 9246 9247 # SOLV-2939-TIP3-OH2-OT SOLV-2939-TIP3-H1-HT + 6321 72 9246 9248 # SOLV-2939-TIP3-OH2-OT SOLV-2939-TIP3-H2-HT + 6322 72 9249 9250 # SOLV-2940-TIP3-OH2-OT SOLV-2940-TIP3-H1-HT + 6323 72 9249 9251 # SOLV-2940-TIP3-OH2-OT SOLV-2940-TIP3-H2-HT + 6324 72 9252 9253 # SOLV-2941-TIP3-OH2-OT SOLV-2941-TIP3-H1-HT + 6325 72 9252 9254 # SOLV-2941-TIP3-OH2-OT SOLV-2941-TIP3-H2-HT + 6326 72 9255 9256 # SOLV-2942-TIP3-OH2-OT SOLV-2942-TIP3-H1-HT + 6327 72 9255 9257 # SOLV-2942-TIP3-OH2-OT SOLV-2942-TIP3-H2-HT + 6328 72 9258 9259 # SOLV-2943-TIP3-OH2-OT SOLV-2943-TIP3-H1-HT + 6329 72 9258 9260 # SOLV-2943-TIP3-OH2-OT SOLV-2943-TIP3-H2-HT + 6330 72 9261 9262 # SOLV-2944-TIP3-OH2-OT SOLV-2944-TIP3-H1-HT + 6331 72 9261 9263 # SOLV-2944-TIP3-OH2-OT SOLV-2944-TIP3-H2-HT + 6332 72 9264 9265 # SOLV-2945-TIP3-OH2-OT SOLV-2945-TIP3-H1-HT + 6333 72 9264 9266 # SOLV-2945-TIP3-OH2-OT SOLV-2945-TIP3-H2-HT + 6334 72 9267 9268 # SOLV-2946-TIP3-OH2-OT SOLV-2946-TIP3-H1-HT + 6335 72 9267 9269 # SOLV-2946-TIP3-OH2-OT SOLV-2946-TIP3-H2-HT + 6336 72 9270 9271 # SOLV-2947-TIP3-OH2-OT SOLV-2947-TIP3-H1-HT + 6337 72 9270 9272 # SOLV-2947-TIP3-OH2-OT SOLV-2947-TIP3-H2-HT + 6338 72 9273 9274 # SOLV-2948-TIP3-OH2-OT SOLV-2948-TIP3-H1-HT + 6339 72 9273 9275 # SOLV-2948-TIP3-OH2-OT SOLV-2948-TIP3-H2-HT + 6340 72 9276 9277 # SOLV-2949-TIP3-OH2-OT SOLV-2949-TIP3-H1-HT + 6341 72 9276 9278 # SOLV-2949-TIP3-OH2-OT SOLV-2949-TIP3-H2-HT + 6342 72 9279 9280 # SOLV-2950-TIP3-OH2-OT SOLV-2950-TIP3-H1-HT + 6343 72 9279 9281 # SOLV-2950-TIP3-OH2-OT SOLV-2950-TIP3-H2-HT + 6344 72 9282 9283 # SOLV-2951-TIP3-OH2-OT SOLV-2951-TIP3-H1-HT + 6345 72 9282 9284 # SOLV-2951-TIP3-OH2-OT SOLV-2951-TIP3-H2-HT + 6346 72 9285 9286 # SOLV-2952-TIP3-OH2-OT SOLV-2952-TIP3-H1-HT + 6347 72 9285 9287 # SOLV-2952-TIP3-OH2-OT SOLV-2952-TIP3-H2-HT + 6348 72 9288 9289 # SOLV-2953-TIP3-OH2-OT SOLV-2953-TIP3-H1-HT + 6349 72 9288 9290 # SOLV-2953-TIP3-OH2-OT SOLV-2953-TIP3-H2-HT + 6350 72 9291 9292 # SOLV-2954-TIP3-OH2-OT SOLV-2954-TIP3-H1-HT + 6351 72 9291 9293 # SOLV-2954-TIP3-OH2-OT SOLV-2954-TIP3-H2-HT + 6352 72 9294 9295 # SOLV-2955-TIP3-OH2-OT SOLV-2955-TIP3-H1-HT + 6353 72 9294 9296 # SOLV-2955-TIP3-OH2-OT SOLV-2955-TIP3-H2-HT + 6354 72 9297 9298 # SOLV-2956-TIP3-OH2-OT SOLV-2956-TIP3-H1-HT + 6355 72 9297 9299 # SOLV-2956-TIP3-OH2-OT SOLV-2956-TIP3-H2-HT + 6356 72 9300 9301 # SOLV-2957-TIP3-OH2-OT SOLV-2957-TIP3-H1-HT + 6357 72 9300 9302 # SOLV-2957-TIP3-OH2-OT SOLV-2957-TIP3-H2-HT + 6358 72 9303 9304 # SOLV-2958-TIP3-OH2-OT SOLV-2958-TIP3-H1-HT + 6359 72 9303 9305 # SOLV-2958-TIP3-OH2-OT SOLV-2958-TIP3-H2-HT + 6360 72 9306 9307 # SOLV-2959-TIP3-OH2-OT SOLV-2959-TIP3-H1-HT + 6361 72 9306 9308 # SOLV-2959-TIP3-OH2-OT SOLV-2959-TIP3-H2-HT + 6362 72 9309 9310 # SOLV-2960-TIP3-OH2-OT SOLV-2960-TIP3-H1-HT + 6363 72 9309 9311 # SOLV-2960-TIP3-OH2-OT SOLV-2960-TIP3-H2-HT + 6364 72 9312 9313 # SOLV-2961-TIP3-OH2-OT SOLV-2961-TIP3-H1-HT + 6365 72 9312 9314 # SOLV-2961-TIP3-OH2-OT SOLV-2961-TIP3-H2-HT + 6366 72 9315 9316 # SOLV-2962-TIP3-OH2-OT SOLV-2962-TIP3-H1-HT + 6367 72 9315 9317 # SOLV-2962-TIP3-OH2-OT SOLV-2962-TIP3-H2-HT + 6368 72 9318 9319 # SOLV-2963-TIP3-OH2-OT SOLV-2963-TIP3-H1-HT + 6369 72 9318 9320 # SOLV-2963-TIP3-OH2-OT SOLV-2963-TIP3-H2-HT + 6370 72 9321 9322 # SOLV-2964-TIP3-OH2-OT SOLV-2964-TIP3-H1-HT + 6371 72 9321 9323 # SOLV-2964-TIP3-OH2-OT SOLV-2964-TIP3-H2-HT + 6372 72 9324 9325 # SOLV-2965-TIP3-OH2-OT SOLV-2965-TIP3-H1-HT + 6373 72 9324 9326 # SOLV-2965-TIP3-OH2-OT SOLV-2965-TIP3-H2-HT + 6374 72 9327 9328 # SOLV-2966-TIP3-OH2-OT SOLV-2966-TIP3-H1-HT + 6375 72 9327 9329 # SOLV-2966-TIP3-OH2-OT SOLV-2966-TIP3-H2-HT + 6376 72 9330 9331 # SOLV-2967-TIP3-OH2-OT SOLV-2967-TIP3-H1-HT + 6377 72 9330 9332 # SOLV-2967-TIP3-OH2-OT SOLV-2967-TIP3-H2-HT + 6378 72 9333 9334 # SOLV-2968-TIP3-OH2-OT SOLV-2968-TIP3-H1-HT + 6379 72 9333 9335 # SOLV-2968-TIP3-OH2-OT SOLV-2968-TIP3-H2-HT + 6380 72 9336 9337 # SOLV-2969-TIP3-OH2-OT SOLV-2969-TIP3-H1-HT + 6381 72 9336 9338 # SOLV-2969-TIP3-OH2-OT SOLV-2969-TIP3-H2-HT + 6382 72 9339 9340 # SOLV-2970-TIP3-OH2-OT SOLV-2970-TIP3-H1-HT + 6383 72 9339 9341 # SOLV-2970-TIP3-OH2-OT SOLV-2970-TIP3-H2-HT + 6384 72 9342 9343 # SOLV-2971-TIP3-OH2-OT SOLV-2971-TIP3-H1-HT + 6385 72 9342 9344 # SOLV-2971-TIP3-OH2-OT SOLV-2971-TIP3-H2-HT + 6386 72 9345 9346 # SOLV-2972-TIP3-OH2-OT SOLV-2972-TIP3-H1-HT + 6387 72 9345 9347 # SOLV-2972-TIP3-OH2-OT SOLV-2972-TIP3-H2-HT + 6388 72 9348 9349 # SOLV-2973-TIP3-OH2-OT SOLV-2973-TIP3-H1-HT + 6389 72 9348 9350 # SOLV-2973-TIP3-OH2-OT SOLV-2973-TIP3-H2-HT + 6390 72 9351 9352 # SOLV-2974-TIP3-OH2-OT SOLV-2974-TIP3-H1-HT + 6391 72 9351 9353 # SOLV-2974-TIP3-OH2-OT SOLV-2974-TIP3-H2-HT + 6392 72 9354 9355 # SOLV-2975-TIP3-OH2-OT SOLV-2975-TIP3-H1-HT + 6393 72 9354 9356 # SOLV-2975-TIP3-OH2-OT SOLV-2975-TIP3-H2-HT + 6394 72 9357 9358 # SOLV-2976-TIP3-OH2-OT SOLV-2976-TIP3-H1-HT + 6395 72 9357 9359 # SOLV-2976-TIP3-OH2-OT SOLV-2976-TIP3-H2-HT + 6396 72 9360 9361 # SOLV-2977-TIP3-OH2-OT SOLV-2977-TIP3-H1-HT + 6397 72 9360 9362 # SOLV-2977-TIP3-OH2-OT SOLV-2977-TIP3-H2-HT + 6398 72 9363 9364 # SOLV-2978-TIP3-OH2-OT SOLV-2978-TIP3-H1-HT + 6399 72 9363 9365 # SOLV-2978-TIP3-OH2-OT SOLV-2978-TIP3-H2-HT + 6400 72 9366 9367 # SOLV-2979-TIP3-OH2-OT SOLV-2979-TIP3-H1-HT + 6401 72 9366 9368 # SOLV-2979-TIP3-OH2-OT SOLV-2979-TIP3-H2-HT + 6402 72 9369 9370 # SOLV-2980-TIP3-OH2-OT SOLV-2980-TIP3-H1-HT + 6403 72 9369 9371 # SOLV-2980-TIP3-OH2-OT SOLV-2980-TIP3-H2-HT + 6404 72 9372 9373 # SOLV-2981-TIP3-OH2-OT SOLV-2981-TIP3-H1-HT + 6405 72 9372 9374 # SOLV-2981-TIP3-OH2-OT SOLV-2981-TIP3-H2-HT + 6406 72 9375 9376 # SOLV-2982-TIP3-OH2-OT SOLV-2982-TIP3-H1-HT + 6407 72 9375 9377 # SOLV-2982-TIP3-OH2-OT SOLV-2982-TIP3-H2-HT + 6408 72 9378 9379 # SOLV-2983-TIP3-OH2-OT SOLV-2983-TIP3-H1-HT + 6409 72 9378 9380 # SOLV-2983-TIP3-OH2-OT SOLV-2983-TIP3-H2-HT + 6410 72 9381 9382 # SOLV-2984-TIP3-OH2-OT SOLV-2984-TIP3-H1-HT + 6411 72 9381 9383 # SOLV-2984-TIP3-OH2-OT SOLV-2984-TIP3-H2-HT + 6412 72 9384 9385 # SOLV-2985-TIP3-OH2-OT SOLV-2985-TIP3-H1-HT + 6413 72 9384 9386 # SOLV-2985-TIP3-OH2-OT SOLV-2985-TIP3-H2-HT + 6414 72 9387 9388 # SOLV-2986-TIP3-OH2-OT SOLV-2986-TIP3-H1-HT + 6415 72 9387 9389 # SOLV-2986-TIP3-OH2-OT SOLV-2986-TIP3-H2-HT + 6416 72 9390 9391 # SOLV-2987-TIP3-OH2-OT SOLV-2987-TIP3-H1-HT + 6417 72 9390 9392 # SOLV-2987-TIP3-OH2-OT SOLV-2987-TIP3-H2-HT + 6418 72 9393 9394 # SOLV-2988-TIP3-OH2-OT SOLV-2988-TIP3-H1-HT + 6419 72 9393 9395 # SOLV-2988-TIP3-OH2-OT SOLV-2988-TIP3-H2-HT + 6420 72 9396 9397 # SOLV-2989-TIP3-OH2-OT SOLV-2989-TIP3-H1-HT + 6421 72 9396 9398 # SOLV-2989-TIP3-OH2-OT SOLV-2989-TIP3-H2-HT + 6422 72 9399 9400 # SOLV-2990-TIP3-OH2-OT SOLV-2990-TIP3-H1-HT + 6423 72 9399 9401 # SOLV-2990-TIP3-OH2-OT SOLV-2990-TIP3-H2-HT + 6424 72 9402 9403 # SOLV-2991-TIP3-OH2-OT SOLV-2991-TIP3-H1-HT + 6425 72 9402 9404 # SOLV-2991-TIP3-OH2-OT SOLV-2991-TIP3-H2-HT + 6426 72 9405 9406 # SOLV-2992-TIP3-OH2-OT SOLV-2992-TIP3-H1-HT + 6427 72 9405 9407 # SOLV-2992-TIP3-OH2-OT SOLV-2992-TIP3-H2-HT + 6428 72 9408 9409 # SOLV-2993-TIP3-OH2-OT SOLV-2993-TIP3-H1-HT + 6429 72 9408 9410 # SOLV-2993-TIP3-OH2-OT SOLV-2993-TIP3-H2-HT + 6430 72 9411 9412 # SOLV-2994-TIP3-OH2-OT SOLV-2994-TIP3-H1-HT + 6431 72 9411 9413 # SOLV-2994-TIP3-OH2-OT SOLV-2994-TIP3-H2-HT + 6432 72 9414 9415 # SOLV-2995-TIP3-OH2-OT SOLV-2995-TIP3-H1-HT + 6433 72 9414 9416 # SOLV-2995-TIP3-OH2-OT SOLV-2995-TIP3-H2-HT + 6434 72 9417 9418 # SOLV-2996-TIP3-OH2-OT SOLV-2996-TIP3-H1-HT + 6435 72 9417 9419 # SOLV-2996-TIP3-OH2-OT SOLV-2996-TIP3-H2-HT + 6436 72 9420 9421 # SOLV-2997-TIP3-OH2-OT SOLV-2997-TIP3-H1-HT + 6437 72 9420 9422 # SOLV-2997-TIP3-OH2-OT SOLV-2997-TIP3-H2-HT + 6438 72 9423 9424 # SOLV-2998-TIP3-OH2-OT SOLV-2998-TIP3-H1-HT + 6439 72 9423 9425 # SOLV-2998-TIP3-OH2-OT SOLV-2998-TIP3-H2-HT + 6440 72 9426 9427 # SOLV-2999-TIP3-OH2-OT SOLV-2999-TIP3-H1-HT + 6441 72 9426 9428 # SOLV-2999-TIP3-OH2-OT SOLV-2999-TIP3-H2-HT + 6442 72 9429 9430 # SOLV-3000-TIP3-OH2-OT SOLV-3000-TIP3-H1-HT + 6443 72 9429 9431 # SOLV-3000-TIP3-OH2-OT SOLV-3000-TIP3-H2-HT + 6444 72 9432 9433 # SOLV-3001-TIP3-OH2-OT SOLV-3001-TIP3-H1-HT + 6445 72 9432 9434 # SOLV-3001-TIP3-OH2-OT SOLV-3001-TIP3-H2-HT + 6446 72 9435 9436 # SOLV-3002-TIP3-OH2-OT SOLV-3002-TIP3-H1-HT + 6447 72 9435 9437 # SOLV-3002-TIP3-OH2-OT SOLV-3002-TIP3-H2-HT + 6448 72 9438 9439 # SOLV-3003-TIP3-OH2-OT SOLV-3003-TIP3-H1-HT + 6449 72 9438 9440 # SOLV-3003-TIP3-OH2-OT SOLV-3003-TIP3-H2-HT + 6450 72 9441 9442 # SOLV-3004-TIP3-OH2-OT SOLV-3004-TIP3-H1-HT + 6451 72 9441 9443 # SOLV-3004-TIP3-OH2-OT SOLV-3004-TIP3-H2-HT + 6452 72 9444 9445 # SOLV-3005-TIP3-OH2-OT SOLV-3005-TIP3-H1-HT + 6453 72 9444 9446 # SOLV-3005-TIP3-OH2-OT SOLV-3005-TIP3-H2-HT + 6454 72 9447 9448 # SOLV-3006-TIP3-OH2-OT SOLV-3006-TIP3-H1-HT + 6455 72 9447 9449 # SOLV-3006-TIP3-OH2-OT SOLV-3006-TIP3-H2-HT + 6456 72 9450 9451 # SOLV-3007-TIP3-OH2-OT SOLV-3007-TIP3-H1-HT + 6457 72 9450 9452 # SOLV-3007-TIP3-OH2-OT SOLV-3007-TIP3-H2-HT + 6458 72 9453 9454 # SOLV-3008-TIP3-OH2-OT SOLV-3008-TIP3-H1-HT + 6459 72 9453 9455 # SOLV-3008-TIP3-OH2-OT SOLV-3008-TIP3-H2-HT + 6460 72 9456 9457 # SOLV-3009-TIP3-OH2-OT SOLV-3009-TIP3-H1-HT + 6461 72 9456 9458 # SOLV-3009-TIP3-OH2-OT SOLV-3009-TIP3-H2-HT + 6462 72 9459 9460 # SOLV-3010-TIP3-OH2-OT SOLV-3010-TIP3-H1-HT + 6463 72 9459 9461 # SOLV-3010-TIP3-OH2-OT SOLV-3010-TIP3-H2-HT + 6464 72 9462 9463 # SOLV-3011-TIP3-OH2-OT SOLV-3011-TIP3-H1-HT + 6465 72 9462 9464 # SOLV-3011-TIP3-OH2-OT SOLV-3011-TIP3-H2-HT + 6466 72 9465 9466 # SOLV-3012-TIP3-OH2-OT SOLV-3012-TIP3-H1-HT + 6467 72 9465 9467 # SOLV-3012-TIP3-OH2-OT SOLV-3012-TIP3-H2-HT + 6468 72 9468 9469 # SOLV-3013-TIP3-OH2-OT SOLV-3013-TIP3-H1-HT + 6469 72 9468 9470 # SOLV-3013-TIP3-OH2-OT SOLV-3013-TIP3-H2-HT + 6470 72 9471 9472 # SOLV-3014-TIP3-OH2-OT SOLV-3014-TIP3-H1-HT + 6471 72 9471 9473 # SOLV-3014-TIP3-OH2-OT SOLV-3014-TIP3-H2-HT + 6472 72 9474 9475 # SOLV-3015-TIP3-OH2-OT SOLV-3015-TIP3-H1-HT + 6473 72 9474 9476 # SOLV-3015-TIP3-OH2-OT SOLV-3015-TIP3-H2-HT + 6474 72 9477 9478 # SOLV-3016-TIP3-OH2-OT SOLV-3016-TIP3-H1-HT + 6475 72 9477 9479 # SOLV-3016-TIP3-OH2-OT SOLV-3016-TIP3-H2-HT + 6476 72 9480 9481 # SOLV-3017-TIP3-OH2-OT SOLV-3017-TIP3-H1-HT + 6477 72 9480 9482 # SOLV-3017-TIP3-OH2-OT SOLV-3017-TIP3-H2-HT + 6478 72 9483 9484 # SOLV-3018-TIP3-OH2-OT SOLV-3018-TIP3-H1-HT + 6479 72 9483 9485 # SOLV-3018-TIP3-OH2-OT SOLV-3018-TIP3-H2-HT + 6480 72 9486 9487 # SOLV-3019-TIP3-OH2-OT SOLV-3019-TIP3-H1-HT + 6481 72 9486 9488 # SOLV-3019-TIP3-OH2-OT SOLV-3019-TIP3-H2-HT + 6482 72 9489 9490 # SOLV-3020-TIP3-OH2-OT SOLV-3020-TIP3-H1-HT + 6483 72 9489 9491 # SOLV-3020-TIP3-OH2-OT SOLV-3020-TIP3-H2-HT + 6484 72 9492 9493 # SOLV-3021-TIP3-OH2-OT SOLV-3021-TIP3-H1-HT + 6485 72 9492 9494 # SOLV-3021-TIP3-OH2-OT SOLV-3021-TIP3-H2-HT + 6486 72 9495 9496 # SOLV-3022-TIP3-OH2-OT SOLV-3022-TIP3-H1-HT + 6487 72 9495 9497 # SOLV-3022-TIP3-OH2-OT SOLV-3022-TIP3-H2-HT + 6488 72 9498 9499 # SOLV-3023-TIP3-OH2-OT SOLV-3023-TIP3-H1-HT + 6489 72 9498 9500 # SOLV-3023-TIP3-OH2-OT SOLV-3023-TIP3-H2-HT + 6490 72 9501 9502 # SOLV-3024-TIP3-OH2-OT SOLV-3024-TIP3-H1-HT + 6491 72 9501 9503 # SOLV-3024-TIP3-OH2-OT SOLV-3024-TIP3-H2-HT + 6492 72 9504 9505 # SOLV-3025-TIP3-OH2-OT SOLV-3025-TIP3-H1-HT + 6493 72 9504 9506 # SOLV-3025-TIP3-OH2-OT SOLV-3025-TIP3-H2-HT + 6494 72 9507 9508 # SOLV-3026-TIP3-OH2-OT SOLV-3026-TIP3-H1-HT + 6495 72 9507 9509 # SOLV-3026-TIP3-OH2-OT SOLV-3026-TIP3-H2-HT + 6496 72 9510 9511 # SOLV-3027-TIP3-OH2-OT SOLV-3027-TIP3-H1-HT + 6497 72 9510 9512 # SOLV-3027-TIP3-OH2-OT SOLV-3027-TIP3-H2-HT + 6498 72 9513 9514 # SOLV-3028-TIP3-OH2-OT SOLV-3028-TIP3-H1-HT + 6499 72 9513 9515 # SOLV-3028-TIP3-OH2-OT SOLV-3028-TIP3-H2-HT + 6500 72 9516 9517 # SOLV-3029-TIP3-OH2-OT SOLV-3029-TIP3-H1-HT + 6501 72 9516 9518 # SOLV-3029-TIP3-OH2-OT SOLV-3029-TIP3-H2-HT + 6502 72 9519 9520 # SOLV-3030-TIP3-OH2-OT SOLV-3030-TIP3-H1-HT + 6503 72 9519 9521 # SOLV-3030-TIP3-OH2-OT SOLV-3030-TIP3-H2-HT + 6504 72 9522 9523 # SOLV-3031-TIP3-OH2-OT SOLV-3031-TIP3-H1-HT + 6505 72 9522 9524 # SOLV-3031-TIP3-OH2-OT SOLV-3031-TIP3-H2-HT + 6506 72 9525 9526 # SOLV-3032-TIP3-OH2-OT SOLV-3032-TIP3-H1-HT + 6507 72 9525 9527 # SOLV-3032-TIP3-OH2-OT SOLV-3032-TIP3-H2-HT + 6508 72 9528 9529 # SOLV-3033-TIP3-OH2-OT SOLV-3033-TIP3-H1-HT + 6509 72 9528 9530 # SOLV-3033-TIP3-OH2-OT SOLV-3033-TIP3-H2-HT + 6510 72 9531 9532 # SOLV-3034-TIP3-OH2-OT SOLV-3034-TIP3-H1-HT + 6511 72 9531 9533 # SOLV-3034-TIP3-OH2-OT SOLV-3034-TIP3-H2-HT + 6512 72 9534 9535 # SOLV-3035-TIP3-OH2-OT SOLV-3035-TIP3-H1-HT + 6513 72 9534 9536 # SOLV-3035-TIP3-OH2-OT SOLV-3035-TIP3-H2-HT + 6514 72 9537 9538 # SOLV-3036-TIP3-OH2-OT SOLV-3036-TIP3-H1-HT + 6515 72 9537 9539 # SOLV-3036-TIP3-OH2-OT SOLV-3036-TIP3-H2-HT + 6516 72 9540 9541 # SOLV-3037-TIP3-OH2-OT SOLV-3037-TIP3-H1-HT + 6517 72 9540 9542 # SOLV-3037-TIP3-OH2-OT SOLV-3037-TIP3-H2-HT + 6518 72 9543 9544 # SOLV-3038-TIP3-OH2-OT SOLV-3038-TIP3-H1-HT + 6519 72 9543 9545 # SOLV-3038-TIP3-OH2-OT SOLV-3038-TIP3-H2-HT + 6520 72 9546 9547 # SOLV-3039-TIP3-OH2-OT SOLV-3039-TIP3-H1-HT + 6521 72 9546 9548 # SOLV-3039-TIP3-OH2-OT SOLV-3039-TIP3-H2-HT + 6522 72 9549 9550 # SOLV-3040-TIP3-OH2-OT SOLV-3040-TIP3-H1-HT + 6523 72 9549 9551 # SOLV-3040-TIP3-OH2-OT SOLV-3040-TIP3-H2-HT + 6524 72 9552 9553 # SOLV-3041-TIP3-OH2-OT SOLV-3041-TIP3-H1-HT + 6525 72 9552 9554 # SOLV-3041-TIP3-OH2-OT SOLV-3041-TIP3-H2-HT + 6526 72 9555 9556 # SOLV-3042-TIP3-OH2-OT SOLV-3042-TIP3-H1-HT + 6527 72 9555 9557 # SOLV-3042-TIP3-OH2-OT SOLV-3042-TIP3-H2-HT + 6528 72 9558 9559 # SOLV-3043-TIP3-OH2-OT SOLV-3043-TIP3-H1-HT + 6529 72 9558 9560 # SOLV-3043-TIP3-OH2-OT SOLV-3043-TIP3-H2-HT + 6530 72 9561 9562 # SOLV-3044-TIP3-OH2-OT SOLV-3044-TIP3-H1-HT + 6531 72 9561 9563 # SOLV-3044-TIP3-OH2-OT SOLV-3044-TIP3-H2-HT + 6532 72 9564 9565 # SOLV-3045-TIP3-OH2-OT SOLV-3045-TIP3-H1-HT + 6533 72 9564 9566 # SOLV-3045-TIP3-OH2-OT SOLV-3045-TIP3-H2-HT + 6534 72 9567 9568 # SOLV-3046-TIP3-OH2-OT SOLV-3046-TIP3-H1-HT + 6535 72 9567 9569 # SOLV-3046-TIP3-OH2-OT SOLV-3046-TIP3-H2-HT + 6536 72 9570 9571 # SOLV-3047-TIP3-OH2-OT SOLV-3047-TIP3-H1-HT + 6537 72 9570 9572 # SOLV-3047-TIP3-OH2-OT SOLV-3047-TIP3-H2-HT + 6538 72 9573 9574 # SOLV-3048-TIP3-OH2-OT SOLV-3048-TIP3-H1-HT + 6539 72 9573 9575 # SOLV-3048-TIP3-OH2-OT SOLV-3048-TIP3-H2-HT + 6540 72 9576 9577 # SOLV-3049-TIP3-OH2-OT SOLV-3049-TIP3-H1-HT + 6541 72 9576 9578 # SOLV-3049-TIP3-OH2-OT SOLV-3049-TIP3-H2-HT + 6542 72 9579 9580 # SOLV-3050-TIP3-OH2-OT SOLV-3050-TIP3-H1-HT + 6543 72 9579 9581 # SOLV-3050-TIP3-OH2-OT SOLV-3050-TIP3-H2-HT + 6544 72 9582 9583 # SOLV-3051-TIP3-OH2-OT SOLV-3051-TIP3-H1-HT + 6545 72 9582 9584 # SOLV-3051-TIP3-OH2-OT SOLV-3051-TIP3-H2-HT + 6546 72 9585 9586 # SOLV-3052-TIP3-OH2-OT SOLV-3052-TIP3-H1-HT + 6547 72 9585 9587 # SOLV-3052-TIP3-OH2-OT SOLV-3052-TIP3-H2-HT + 6548 72 9588 9589 # SOLV-3053-TIP3-OH2-OT SOLV-3053-TIP3-H1-HT + 6549 72 9588 9590 # SOLV-3053-TIP3-OH2-OT SOLV-3053-TIP3-H2-HT + 6550 72 9591 9592 # SOLV-3054-TIP3-OH2-OT SOLV-3054-TIP3-H1-HT + 6551 72 9591 9593 # SOLV-3054-TIP3-OH2-OT SOLV-3054-TIP3-H2-HT + 6552 72 9594 9595 # SOLV-3055-TIP3-OH2-OT SOLV-3055-TIP3-H1-HT + 6553 72 9594 9596 # SOLV-3055-TIP3-OH2-OT SOLV-3055-TIP3-H2-HT + 6554 72 9597 9598 # SOLV-3056-TIP3-OH2-OT SOLV-3056-TIP3-H1-HT + 6555 72 9597 9599 # SOLV-3056-TIP3-OH2-OT SOLV-3056-TIP3-H2-HT + 6556 72 9600 9601 # SOLV-3057-TIP3-OH2-OT SOLV-3057-TIP3-H1-HT + 6557 72 9600 9602 # SOLV-3057-TIP3-OH2-OT SOLV-3057-TIP3-H2-HT + 6558 72 9603 9604 # SOLV-3058-TIP3-OH2-OT SOLV-3058-TIP3-H1-HT + 6559 72 9603 9605 # SOLV-3058-TIP3-OH2-OT SOLV-3058-TIP3-H2-HT + 6560 72 9606 9607 # SOLV-3059-TIP3-OH2-OT SOLV-3059-TIP3-H1-HT + 6561 72 9606 9608 # SOLV-3059-TIP3-OH2-OT SOLV-3059-TIP3-H2-HT + 6562 72 9609 9610 # SOLV-3060-TIP3-OH2-OT SOLV-3060-TIP3-H1-HT + 6563 72 9609 9611 # SOLV-3060-TIP3-OH2-OT SOLV-3060-TIP3-H2-HT + 6564 72 9612 9613 # SOLV-3061-TIP3-OH2-OT SOLV-3061-TIP3-H1-HT + 6565 72 9612 9614 # SOLV-3061-TIP3-OH2-OT SOLV-3061-TIP3-H2-HT + 6566 72 9615 9616 # SOLV-3062-TIP3-OH2-OT SOLV-3062-TIP3-H1-HT + 6567 72 9615 9617 # SOLV-3062-TIP3-OH2-OT SOLV-3062-TIP3-H2-HT + 6568 72 9618 9619 # SOLV-3063-TIP3-OH2-OT SOLV-3063-TIP3-H1-HT + 6569 72 9618 9620 # SOLV-3063-TIP3-OH2-OT SOLV-3063-TIP3-H2-HT + 6570 72 9621 9622 # SOLV-3064-TIP3-OH2-OT SOLV-3064-TIP3-H1-HT + 6571 72 9621 9623 # SOLV-3064-TIP3-OH2-OT SOLV-3064-TIP3-H2-HT + 6572 72 9624 9625 # SOLV-3065-TIP3-OH2-OT SOLV-3065-TIP3-H1-HT + 6573 72 9624 9626 # SOLV-3065-TIP3-OH2-OT SOLV-3065-TIP3-H2-HT + 6574 72 9627 9628 # SOLV-3066-TIP3-OH2-OT SOLV-3066-TIP3-H1-HT + 6575 72 9627 9629 # SOLV-3066-TIP3-OH2-OT SOLV-3066-TIP3-H2-HT + 6576 72 9630 9631 # SOLV-3067-TIP3-OH2-OT SOLV-3067-TIP3-H1-HT + 6577 72 9630 9632 # SOLV-3067-TIP3-OH2-OT SOLV-3067-TIP3-H2-HT + 6578 72 9633 9634 # SOLV-3068-TIP3-OH2-OT SOLV-3068-TIP3-H1-HT + 6579 72 9633 9635 # SOLV-3068-TIP3-OH2-OT SOLV-3068-TIP3-H2-HT + 6580 72 9636 9637 # SOLV-3069-TIP3-OH2-OT SOLV-3069-TIP3-H1-HT + 6581 72 9636 9638 # SOLV-3069-TIP3-OH2-OT SOLV-3069-TIP3-H2-HT + 6582 72 9639 9640 # SOLV-3070-TIP3-OH2-OT SOLV-3070-TIP3-H1-HT + 6583 72 9639 9641 # SOLV-3070-TIP3-OH2-OT SOLV-3070-TIP3-H2-HT + 6584 72 9642 9643 # SOLV-3071-TIP3-OH2-OT SOLV-3071-TIP3-H1-HT + 6585 72 9642 9644 # SOLV-3071-TIP3-OH2-OT SOLV-3071-TIP3-H2-HT + 6586 72 9645 9646 # SOLV-3072-TIP3-OH2-OT SOLV-3072-TIP3-H1-HT + 6587 72 9645 9647 # SOLV-3072-TIP3-OH2-OT SOLV-3072-TIP3-H2-HT + 6588 72 9648 9649 # SOLV-3073-TIP3-OH2-OT SOLV-3073-TIP3-H1-HT + 6589 72 9648 9650 # SOLV-3073-TIP3-OH2-OT SOLV-3073-TIP3-H2-HT + 6590 72 9651 9652 # SOLV-3074-TIP3-OH2-OT SOLV-3074-TIP3-H1-HT + 6591 72 9651 9653 # SOLV-3074-TIP3-OH2-OT SOLV-3074-TIP3-H2-HT + 6592 72 9654 9655 # SOLV-3075-TIP3-OH2-OT SOLV-3075-TIP3-H1-HT + 6593 72 9654 9656 # SOLV-3075-TIP3-OH2-OT SOLV-3075-TIP3-H2-HT + 6594 72 9657 9658 # SOLV-3076-TIP3-OH2-OT SOLV-3076-TIP3-H1-HT + 6595 72 9657 9659 # SOLV-3076-TIP3-OH2-OT SOLV-3076-TIP3-H2-HT + 6596 72 9660 9661 # SOLV-3077-TIP3-OH2-OT SOLV-3077-TIP3-H1-HT + 6597 72 9660 9662 # SOLV-3077-TIP3-OH2-OT SOLV-3077-TIP3-H2-HT + 6598 72 9663 9664 # SOLV-3078-TIP3-OH2-OT SOLV-3078-TIP3-H1-HT + 6599 72 9663 9665 # SOLV-3078-TIP3-OH2-OT SOLV-3078-TIP3-H2-HT + 6600 72 9666 9667 # SOLV-3079-TIP3-OH2-OT SOLV-3079-TIP3-H1-HT + 6601 72 9666 9668 # SOLV-3079-TIP3-OH2-OT SOLV-3079-TIP3-H2-HT + 6602 72 9669 9670 # SOLV-3080-TIP3-OH2-OT SOLV-3080-TIP3-H1-HT + 6603 72 9669 9671 # SOLV-3080-TIP3-OH2-OT SOLV-3080-TIP3-H2-HT + 6604 72 9672 9673 # SOLV-3081-TIP3-OH2-OT SOLV-3081-TIP3-H1-HT + 6605 72 9672 9674 # SOLV-3081-TIP3-OH2-OT SOLV-3081-TIP3-H2-HT + 6606 72 9675 9676 # SOLV-3082-TIP3-OH2-OT SOLV-3082-TIP3-H1-HT + 6607 72 9675 9677 # SOLV-3082-TIP3-OH2-OT SOLV-3082-TIP3-H2-HT + 6608 72 9678 9679 # SOLV-3083-TIP3-OH2-OT SOLV-3083-TIP3-H1-HT + 6609 72 9678 9680 # SOLV-3083-TIP3-OH2-OT SOLV-3083-TIP3-H2-HT + 6610 72 9681 9682 # SOLV-3084-TIP3-OH2-OT SOLV-3084-TIP3-H1-HT + 6611 72 9681 9683 # SOLV-3084-TIP3-OH2-OT SOLV-3084-TIP3-H2-HT + 6612 72 9684 9685 # SOLV-3085-TIP3-OH2-OT SOLV-3085-TIP3-H1-HT + 6613 72 9684 9686 # SOLV-3085-TIP3-OH2-OT SOLV-3085-TIP3-H2-HT + 6614 72 9687 9688 # SOLV-3086-TIP3-OH2-OT SOLV-3086-TIP3-H1-HT + 6615 72 9687 9689 # SOLV-3086-TIP3-OH2-OT SOLV-3086-TIP3-H2-HT + 6616 72 9690 9691 # SOLV-3087-TIP3-OH2-OT SOLV-3087-TIP3-H1-HT + 6617 72 9690 9692 # SOLV-3087-TIP3-OH2-OT SOLV-3087-TIP3-H2-HT + 6618 72 9693 9694 # SOLV-3088-TIP3-OH2-OT SOLV-3088-TIP3-H1-HT + 6619 72 9693 9695 # SOLV-3088-TIP3-OH2-OT SOLV-3088-TIP3-H2-HT + 6620 72 9696 9697 # SOLV-3089-TIP3-OH2-OT SOLV-3089-TIP3-H1-HT + 6621 72 9696 9698 # SOLV-3089-TIP3-OH2-OT SOLV-3089-TIP3-H2-HT + 6622 72 9699 9700 # SOLV-3090-TIP3-OH2-OT SOLV-3090-TIP3-H1-HT + 6623 72 9699 9701 # SOLV-3090-TIP3-OH2-OT SOLV-3090-TIP3-H2-HT + 6624 72 9702 9703 # SOLV-3091-TIP3-OH2-OT SOLV-3091-TIP3-H1-HT + 6625 72 9702 9704 # SOLV-3091-TIP3-OH2-OT SOLV-3091-TIP3-H2-HT + 6626 72 9705 9706 # SOLV-3092-TIP3-OH2-OT SOLV-3092-TIP3-H1-HT + 6627 72 9705 9707 # SOLV-3092-TIP3-OH2-OT SOLV-3092-TIP3-H2-HT + 6628 72 9708 9709 # SOLV-3093-TIP3-OH2-OT SOLV-3093-TIP3-H1-HT + 6629 72 9708 9710 # SOLV-3093-TIP3-OH2-OT SOLV-3093-TIP3-H2-HT + 6630 72 9711 9712 # SOLV-3094-TIP3-OH2-OT SOLV-3094-TIP3-H1-HT + 6631 72 9711 9713 # SOLV-3094-TIP3-OH2-OT SOLV-3094-TIP3-H2-HT + 6632 72 9714 9715 # SOLV-3095-TIP3-OH2-OT SOLV-3095-TIP3-H1-HT + 6633 72 9714 9716 # SOLV-3095-TIP3-OH2-OT SOLV-3095-TIP3-H2-HT + 6634 72 9717 9718 # SOLV-3096-TIP3-OH2-OT SOLV-3096-TIP3-H1-HT + 6635 72 9717 9719 # SOLV-3096-TIP3-OH2-OT SOLV-3096-TIP3-H2-HT + 6636 72 9720 9721 # SOLV-3097-TIP3-OH2-OT SOLV-3097-TIP3-H1-HT + 6637 72 9720 9722 # SOLV-3097-TIP3-OH2-OT SOLV-3097-TIP3-H2-HT + 6638 72 9723 9724 # SOLV-3098-TIP3-OH2-OT SOLV-3098-TIP3-H1-HT + 6639 72 9723 9725 # SOLV-3098-TIP3-OH2-OT SOLV-3098-TIP3-H2-HT + 6640 72 9726 9727 # SOLV-3099-TIP3-OH2-OT SOLV-3099-TIP3-H1-HT + 6641 72 9726 9728 # SOLV-3099-TIP3-OH2-OT SOLV-3099-TIP3-H2-HT + 6642 72 9729 9730 # SOLV-3100-TIP3-OH2-OT SOLV-3100-TIP3-H1-HT + 6643 72 9729 9731 # SOLV-3100-TIP3-OH2-OT SOLV-3100-TIP3-H2-HT + 6644 72 9732 9733 # SOLV-3101-TIP3-OH2-OT SOLV-3101-TIP3-H1-HT + 6645 72 9732 9734 # SOLV-3101-TIP3-OH2-OT SOLV-3101-TIP3-H2-HT + 6646 72 9735 9736 # SOLV-3102-TIP3-OH2-OT SOLV-3102-TIP3-H1-HT + 6647 72 9735 9737 # SOLV-3102-TIP3-OH2-OT SOLV-3102-TIP3-H2-HT + 6648 72 9738 9739 # SOLV-3103-TIP3-OH2-OT SOLV-3103-TIP3-H1-HT + 6649 72 9738 9740 # SOLV-3103-TIP3-OH2-OT SOLV-3103-TIP3-H2-HT + 6650 72 9741 9742 # SOLV-3104-TIP3-OH2-OT SOLV-3104-TIP3-H1-HT + 6651 72 9741 9743 # SOLV-3104-TIP3-OH2-OT SOLV-3104-TIP3-H2-HT + 6652 72 9744 9745 # SOLV-3105-TIP3-OH2-OT SOLV-3105-TIP3-H1-HT + 6653 72 9744 9746 # SOLV-3105-TIP3-OH2-OT SOLV-3105-TIP3-H2-HT + 6654 72 9747 9748 # SOLV-3106-TIP3-OH2-OT SOLV-3106-TIP3-H1-HT + 6655 72 9747 9749 # SOLV-3106-TIP3-OH2-OT SOLV-3106-TIP3-H2-HT + 6656 72 9750 9751 # SOLV-3107-TIP3-OH2-OT SOLV-3107-TIP3-H1-HT + 6657 72 9750 9752 # SOLV-3107-TIP3-OH2-OT SOLV-3107-TIP3-H2-HT + 6658 72 9753 9754 # SOLV-3108-TIP3-OH2-OT SOLV-3108-TIP3-H1-HT + 6659 72 9753 9755 # SOLV-3108-TIP3-OH2-OT SOLV-3108-TIP3-H2-HT + 6660 72 9756 9757 # SOLV-3109-TIP3-OH2-OT SOLV-3109-TIP3-H1-HT + 6661 72 9756 9758 # SOLV-3109-TIP3-OH2-OT SOLV-3109-TIP3-H2-HT + 6662 72 9759 9760 # SOLV-3110-TIP3-OH2-OT SOLV-3110-TIP3-H1-HT + 6663 72 9759 9761 # SOLV-3110-TIP3-OH2-OT SOLV-3110-TIP3-H2-HT + 6664 72 9762 9763 # SOLV-3111-TIP3-OH2-OT SOLV-3111-TIP3-H1-HT + 6665 72 9762 9764 # SOLV-3111-TIP3-OH2-OT SOLV-3111-TIP3-H2-HT + 6666 72 9765 9766 # SOLV-3112-TIP3-OH2-OT SOLV-3112-TIP3-H1-HT + 6667 72 9765 9767 # SOLV-3112-TIP3-OH2-OT SOLV-3112-TIP3-H2-HT + 6668 72 9768 9769 # SOLV-3113-TIP3-OH2-OT SOLV-3113-TIP3-H1-HT + 6669 72 9768 9770 # SOLV-3113-TIP3-OH2-OT SOLV-3113-TIP3-H2-HT + 6670 72 9771 9772 # SOLV-3114-TIP3-OH2-OT SOLV-3114-TIP3-H1-HT + 6671 72 9771 9773 # SOLV-3114-TIP3-OH2-OT SOLV-3114-TIP3-H2-HT + 6672 72 9774 9775 # SOLV-3115-TIP3-OH2-OT SOLV-3115-TIP3-H1-HT + 6673 72 9774 9776 # SOLV-3115-TIP3-OH2-OT SOLV-3115-TIP3-H2-HT + 6674 72 9777 9778 # SOLV-3116-TIP3-OH2-OT SOLV-3116-TIP3-H1-HT + 6675 72 9777 9779 # SOLV-3116-TIP3-OH2-OT SOLV-3116-TIP3-H2-HT + 6676 72 9780 9781 # SOLV-3117-TIP3-OH2-OT SOLV-3117-TIP3-H1-HT + 6677 72 9780 9782 # SOLV-3117-TIP3-OH2-OT SOLV-3117-TIP3-H2-HT + 6678 72 9783 9784 # SOLV-3118-TIP3-OH2-OT SOLV-3118-TIP3-H1-HT + 6679 72 9783 9785 # SOLV-3118-TIP3-OH2-OT SOLV-3118-TIP3-H2-HT + 6680 72 9786 9787 # SOLV-3119-TIP3-OH2-OT SOLV-3119-TIP3-H1-HT + 6681 72 9786 9788 # SOLV-3119-TIP3-OH2-OT SOLV-3119-TIP3-H2-HT + 6682 72 9789 9790 # SOLV-3120-TIP3-OH2-OT SOLV-3120-TIP3-H1-HT + 6683 72 9789 9791 # SOLV-3120-TIP3-OH2-OT SOLV-3120-TIP3-H2-HT + 6684 72 9792 9793 # SOLV-3121-TIP3-OH2-OT SOLV-3121-TIP3-H1-HT + 6685 72 9792 9794 # SOLV-3121-TIP3-OH2-OT SOLV-3121-TIP3-H2-HT + 6686 72 9795 9796 # SOLV-3122-TIP3-OH2-OT SOLV-3122-TIP3-H1-HT + 6687 72 9795 9797 # SOLV-3122-TIP3-OH2-OT SOLV-3122-TIP3-H2-HT + 6688 72 9798 9799 # SOLV-3123-TIP3-OH2-OT SOLV-3123-TIP3-H1-HT + 6689 72 9798 9800 # SOLV-3123-TIP3-OH2-OT SOLV-3123-TIP3-H2-HT + 6690 72 9801 9802 # SOLV-3124-TIP3-OH2-OT SOLV-3124-TIP3-H1-HT + 6691 72 9801 9803 # SOLV-3124-TIP3-OH2-OT SOLV-3124-TIP3-H2-HT + 6692 72 9804 9805 # SOLV-3125-TIP3-OH2-OT SOLV-3125-TIP3-H1-HT + 6693 72 9804 9806 # SOLV-3125-TIP3-OH2-OT SOLV-3125-TIP3-H2-HT + 6694 72 9807 9808 # SOLV-3126-TIP3-OH2-OT SOLV-3126-TIP3-H1-HT + 6695 72 9807 9809 # SOLV-3126-TIP3-OH2-OT SOLV-3126-TIP3-H2-HT + 6696 72 9810 9811 # SOLV-3127-TIP3-OH2-OT SOLV-3127-TIP3-H1-HT + 6697 72 9810 9812 # SOLV-3127-TIP3-OH2-OT SOLV-3127-TIP3-H2-HT + 6698 72 9813 9814 # SOLV-3128-TIP3-OH2-OT SOLV-3128-TIP3-H1-HT + 6699 72 9813 9815 # SOLV-3128-TIP3-OH2-OT SOLV-3128-TIP3-H2-HT + 6700 72 9816 9817 # SOLV-3129-TIP3-OH2-OT SOLV-3129-TIP3-H1-HT + 6701 72 9816 9818 # SOLV-3129-TIP3-OH2-OT SOLV-3129-TIP3-H2-HT + 6702 72 9819 9820 # SOLV-3130-TIP3-OH2-OT SOLV-3130-TIP3-H1-HT + 6703 72 9819 9821 # SOLV-3130-TIP3-OH2-OT SOLV-3130-TIP3-H2-HT + 6704 72 9822 9823 # SOLV-3131-TIP3-OH2-OT SOLV-3131-TIP3-H1-HT + 6705 72 9822 9824 # SOLV-3131-TIP3-OH2-OT SOLV-3131-TIP3-H2-HT + 6706 72 9825 9826 # SOLV-3132-TIP3-OH2-OT SOLV-3132-TIP3-H1-HT + 6707 72 9825 9827 # SOLV-3132-TIP3-OH2-OT SOLV-3132-TIP3-H2-HT + 6708 72 9828 9829 # SOLV-3133-TIP3-OH2-OT SOLV-3133-TIP3-H1-HT + 6709 72 9828 9830 # SOLV-3133-TIP3-OH2-OT SOLV-3133-TIP3-H2-HT + 6710 72 9831 9832 # SOLV-3134-TIP3-OH2-OT SOLV-3134-TIP3-H1-HT + 6711 72 9831 9833 # SOLV-3134-TIP3-OH2-OT SOLV-3134-TIP3-H2-HT + 6712 72 9834 9835 # SOLV-3135-TIP3-OH2-OT SOLV-3135-TIP3-H1-HT + 6713 72 9834 9836 # SOLV-3135-TIP3-OH2-OT SOLV-3135-TIP3-H2-HT + 6714 72 9837 9838 # SOLV-3136-TIP3-OH2-OT SOLV-3136-TIP3-H1-HT + 6715 72 9837 9839 # SOLV-3136-TIP3-OH2-OT SOLV-3136-TIP3-H2-HT + 6716 72 9840 9841 # SOLV-3137-TIP3-OH2-OT SOLV-3137-TIP3-H1-HT + 6717 72 9840 9842 # SOLV-3137-TIP3-OH2-OT SOLV-3137-TIP3-H2-HT + 6718 72 9843 9844 # SOLV-3138-TIP3-OH2-OT SOLV-3138-TIP3-H1-HT + 6719 72 9843 9845 # SOLV-3138-TIP3-OH2-OT SOLV-3138-TIP3-H2-HT + 6720 72 9846 9847 # SOLV-3139-TIP3-OH2-OT SOLV-3139-TIP3-H1-HT + 6721 72 9846 9848 # SOLV-3139-TIP3-OH2-OT SOLV-3139-TIP3-H2-HT + 6722 72 9849 9850 # SOLV-3140-TIP3-OH2-OT SOLV-3140-TIP3-H1-HT + 6723 72 9849 9851 # SOLV-3140-TIP3-OH2-OT SOLV-3140-TIP3-H2-HT + 6724 72 9852 9853 # SOLV-3141-TIP3-OH2-OT SOLV-3141-TIP3-H1-HT + 6725 72 9852 9854 # SOLV-3141-TIP3-OH2-OT SOLV-3141-TIP3-H2-HT + 6726 72 9855 9856 # SOLV-3142-TIP3-OH2-OT SOLV-3142-TIP3-H1-HT + 6727 72 9855 9857 # SOLV-3142-TIP3-OH2-OT SOLV-3142-TIP3-H2-HT + 6728 72 9858 9859 # SOLV-3143-TIP3-OH2-OT SOLV-3143-TIP3-H1-HT + 6729 72 9858 9860 # SOLV-3143-TIP3-OH2-OT SOLV-3143-TIP3-H2-HT + 6730 72 9861 9862 # SOLV-3144-TIP3-OH2-OT SOLV-3144-TIP3-H1-HT + 6731 72 9861 9863 # SOLV-3144-TIP3-OH2-OT SOLV-3144-TIP3-H2-HT + 6732 72 9864 9865 # SOLV-3145-TIP3-OH2-OT SOLV-3145-TIP3-H1-HT + 6733 72 9864 9866 # SOLV-3145-TIP3-OH2-OT SOLV-3145-TIP3-H2-HT + 6734 72 9867 9868 # SOLV-3146-TIP3-OH2-OT SOLV-3146-TIP3-H1-HT + 6735 72 9867 9869 # SOLV-3146-TIP3-OH2-OT SOLV-3146-TIP3-H2-HT + 6736 72 9870 9871 # SOLV-3147-TIP3-OH2-OT SOLV-3147-TIP3-H1-HT + 6737 72 9870 9872 # SOLV-3147-TIP3-OH2-OT SOLV-3147-TIP3-H2-HT + 6738 72 9873 9874 # SOLV-3148-TIP3-OH2-OT SOLV-3148-TIP3-H1-HT + 6739 72 9873 9875 # SOLV-3148-TIP3-OH2-OT SOLV-3148-TIP3-H2-HT + 6740 72 9876 9877 # SOLV-3149-TIP3-OH2-OT SOLV-3149-TIP3-H1-HT + 6741 72 9876 9878 # SOLV-3149-TIP3-OH2-OT SOLV-3149-TIP3-H2-HT + 6742 72 9879 9880 # SOLV-3150-TIP3-OH2-OT SOLV-3150-TIP3-H1-HT + 6743 72 9879 9881 # SOLV-3150-TIP3-OH2-OT SOLV-3150-TIP3-H2-HT + 6744 72 9882 9883 # SOLV-3151-TIP3-OH2-OT SOLV-3151-TIP3-H1-HT + 6745 72 9882 9884 # SOLV-3151-TIP3-OH2-OT SOLV-3151-TIP3-H2-HT + 6746 72 9885 9886 # SOLV-3152-TIP3-OH2-OT SOLV-3152-TIP3-H1-HT + 6747 72 9885 9887 # SOLV-3152-TIP3-OH2-OT SOLV-3152-TIP3-H2-HT + 6748 72 9888 9889 # SOLV-3153-TIP3-OH2-OT SOLV-3153-TIP3-H1-HT + 6749 72 9888 9890 # SOLV-3153-TIP3-OH2-OT SOLV-3153-TIP3-H2-HT + 6750 72 9891 9892 # SOLV-3154-TIP3-OH2-OT SOLV-3154-TIP3-H1-HT + 6751 72 9891 9893 # SOLV-3154-TIP3-OH2-OT SOLV-3154-TIP3-H2-HT + 6752 72 9894 9895 # SOLV-3155-TIP3-OH2-OT SOLV-3155-TIP3-H1-HT + 6753 72 9894 9896 # SOLV-3155-TIP3-OH2-OT SOLV-3155-TIP3-H2-HT + 6754 72 9897 9898 # SOLV-3156-TIP3-OH2-OT SOLV-3156-TIP3-H1-HT + 6755 72 9897 9899 # SOLV-3156-TIP3-OH2-OT SOLV-3156-TIP3-H2-HT + 6756 72 9900 9901 # SOLV-3157-TIP3-OH2-OT SOLV-3157-TIP3-H1-HT + 6757 72 9900 9902 # SOLV-3157-TIP3-OH2-OT SOLV-3157-TIP3-H2-HT + 6758 72 9903 9904 # SOLV-3158-TIP3-OH2-OT SOLV-3158-TIP3-H1-HT + 6759 72 9903 9905 # SOLV-3158-TIP3-OH2-OT SOLV-3158-TIP3-H2-HT + 6760 72 9906 9907 # SOLV-3159-TIP3-OH2-OT SOLV-3159-TIP3-H1-HT + 6761 72 9906 9908 # SOLV-3159-TIP3-OH2-OT SOLV-3159-TIP3-H2-HT + 6762 72 9909 9910 # SOLV-3160-TIP3-OH2-OT SOLV-3160-TIP3-H1-HT + 6763 72 9909 9911 # SOLV-3160-TIP3-OH2-OT SOLV-3160-TIP3-H2-HT + 6764 72 9912 9913 # SOLV-3161-TIP3-OH2-OT SOLV-3161-TIP3-H1-HT + 6765 72 9912 9914 # SOLV-3161-TIP3-OH2-OT SOLV-3161-TIP3-H2-HT + 6766 72 9915 9916 # SOLV-3162-TIP3-OH2-OT SOLV-3162-TIP3-H1-HT + 6767 72 9915 9917 # SOLV-3162-TIP3-OH2-OT SOLV-3162-TIP3-H2-HT + 6768 72 9918 9919 # SOLV-3163-TIP3-OH2-OT SOLV-3163-TIP3-H1-HT + 6769 72 9918 9920 # SOLV-3163-TIP3-OH2-OT SOLV-3163-TIP3-H2-HT + 6770 72 9921 9922 # SOLV-3164-TIP3-OH2-OT SOLV-3164-TIP3-H1-HT + 6771 72 9921 9923 # SOLV-3164-TIP3-OH2-OT SOLV-3164-TIP3-H2-HT + 6772 72 9924 9925 # SOLV-3165-TIP3-OH2-OT SOLV-3165-TIP3-H1-HT + 6773 72 9924 9926 # SOLV-3165-TIP3-OH2-OT SOLV-3165-TIP3-H2-HT + 6774 72 9927 9928 # SOLV-3166-TIP3-OH2-OT SOLV-3166-TIP3-H1-HT + 6775 72 9927 9929 # SOLV-3166-TIP3-OH2-OT SOLV-3166-TIP3-H2-HT + 6776 72 9930 9931 # SOLV-3167-TIP3-OH2-OT SOLV-3167-TIP3-H1-HT + 6777 72 9930 9932 # SOLV-3167-TIP3-OH2-OT SOLV-3167-TIP3-H2-HT + 6778 72 9933 9934 # SOLV-3168-TIP3-OH2-OT SOLV-3168-TIP3-H1-HT + 6779 72 9933 9935 # SOLV-3168-TIP3-OH2-OT SOLV-3168-TIP3-H2-HT + 6780 72 9936 9937 # SOLV-3169-TIP3-OH2-OT SOLV-3169-TIP3-H1-HT + 6781 72 9936 9938 # SOLV-3169-TIP3-OH2-OT SOLV-3169-TIP3-H2-HT + 6782 72 9939 9940 # SOLV-3170-TIP3-OH2-OT SOLV-3170-TIP3-H1-HT + 6783 72 9939 9941 # SOLV-3170-TIP3-OH2-OT SOLV-3170-TIP3-H2-HT + 6784 72 9942 9943 # SOLV-3171-TIP3-OH2-OT SOLV-3171-TIP3-H1-HT + 6785 72 9942 9944 # SOLV-3171-TIP3-OH2-OT SOLV-3171-TIP3-H2-HT + 6786 72 9945 9946 # SOLV-3172-TIP3-OH2-OT SOLV-3172-TIP3-H1-HT + 6787 72 9945 9947 # SOLV-3172-TIP3-OH2-OT SOLV-3172-TIP3-H2-HT + 6788 72 9948 9949 # SOLV-3173-TIP3-OH2-OT SOLV-3173-TIP3-H1-HT + 6789 72 9948 9950 # SOLV-3173-TIP3-OH2-OT SOLV-3173-TIP3-H2-HT + 6790 72 9951 9952 # SOLV-3174-TIP3-OH2-OT SOLV-3174-TIP3-H1-HT + 6791 72 9951 9953 # SOLV-3174-TIP3-OH2-OT SOLV-3174-TIP3-H2-HT + 6792 72 9954 9955 # SOLV-3175-TIP3-OH2-OT SOLV-3175-TIP3-H1-HT + 6793 72 9954 9956 # SOLV-3175-TIP3-OH2-OT SOLV-3175-TIP3-H2-HT + 6794 72 9957 9958 # SOLV-3176-TIP3-OH2-OT SOLV-3176-TIP3-H1-HT + 6795 72 9957 9959 # SOLV-3176-TIP3-OH2-OT SOLV-3176-TIP3-H2-HT + 6796 72 9960 9961 # SOLV-3177-TIP3-OH2-OT SOLV-3177-TIP3-H1-HT + 6797 72 9960 9962 # SOLV-3177-TIP3-OH2-OT SOLV-3177-TIP3-H2-HT + 6798 72 9963 9964 # SOLV-3178-TIP3-OH2-OT SOLV-3178-TIP3-H1-HT + 6799 72 9963 9965 # SOLV-3178-TIP3-OH2-OT SOLV-3178-TIP3-H2-HT + 6800 72 9966 9967 # SOLV-3179-TIP3-OH2-OT SOLV-3179-TIP3-H1-HT + 6801 72 9966 9968 # SOLV-3179-TIP3-OH2-OT SOLV-3179-TIP3-H2-HT + 6802 72 9969 9970 # SOLV-3180-TIP3-OH2-OT SOLV-3180-TIP3-H1-HT + 6803 72 9969 9971 # SOLV-3180-TIP3-OH2-OT SOLV-3180-TIP3-H2-HT + 6804 72 9972 9973 # SOLV-3181-TIP3-OH2-OT SOLV-3181-TIP3-H1-HT + 6805 72 9972 9974 # SOLV-3181-TIP3-OH2-OT SOLV-3181-TIP3-H2-HT + 6806 72 9975 9976 # SOLV-3182-TIP3-OH2-OT SOLV-3182-TIP3-H1-HT + 6807 72 9975 9977 # SOLV-3182-TIP3-OH2-OT SOLV-3182-TIP3-H2-HT + 6808 72 9978 9979 # SOLV-3183-TIP3-OH2-OT SOLV-3183-TIP3-H1-HT + 6809 72 9978 9980 # SOLV-3183-TIP3-OH2-OT SOLV-3183-TIP3-H2-HT + 6810 72 9981 9982 # SOLV-3184-TIP3-OH2-OT SOLV-3184-TIP3-H1-HT + 6811 72 9981 9983 # SOLV-3184-TIP3-OH2-OT SOLV-3184-TIP3-H2-HT + 6812 72 9984 9985 # SOLV-3185-TIP3-OH2-OT SOLV-3185-TIP3-H1-HT + 6813 72 9984 9986 # SOLV-3185-TIP3-OH2-OT SOLV-3185-TIP3-H2-HT + 6814 72 9987 9988 # SOLV-3186-TIP3-OH2-OT SOLV-3186-TIP3-H1-HT + 6815 72 9987 9989 # SOLV-3186-TIP3-OH2-OT SOLV-3186-TIP3-H2-HT + 6816 72 9990 9991 # SOLV-3187-TIP3-OH2-OT SOLV-3187-TIP3-H1-HT + 6817 72 9990 9992 # SOLV-3187-TIP3-OH2-OT SOLV-3187-TIP3-H2-HT + 6818 72 9993 9994 # SOLV-3188-TIP3-OH2-OT SOLV-3188-TIP3-H1-HT + 6819 72 9993 9995 # SOLV-3188-TIP3-OH2-OT SOLV-3188-TIP3-H2-HT + 6820 72 9996 9997 # SOLV-3189-TIP3-OH2-OT SOLV-3189-TIP3-H1-HT + 6821 72 9996 9998 # SOLV-3189-TIP3-OH2-OT SOLV-3189-TIP3-H2-HT + 6822 72 9999 10000 # SOLV-3190-TIP3-OH2-OT SOLV-3190-TIP3-H1-HT + 6823 72 9999 10001 # SOLV-3190-TIP3-OH2-OT SOLV-3190-TIP3-H2-HT + 6824 72 10002 10003 # SOLV-3191-TIP3-OH2-OT SOLV-3191-TIP3-H1-HT + 6825 72 10002 10004 # SOLV-3191-TIP3-OH2-OT SOLV-3191-TIP3-H2-HT + 6826 72 10005 10006 # SOLV-3192-TIP3-OH2-OT SOLV-3192-TIP3-H1-HT + 6827 72 10005 10007 # SOLV-3192-TIP3-OH2-OT SOLV-3192-TIP3-H2-HT + 6828 72 10008 10009 # SOLV-3193-TIP3-OH2-OT SOLV-3193-TIP3-H1-HT + 6829 72 10008 10010 # SOLV-3193-TIP3-OH2-OT SOLV-3193-TIP3-H2-HT + 6830 72 10011 10012 # SOLV-3194-TIP3-OH2-OT SOLV-3194-TIP3-H1-HT + 6831 72 10011 10013 # SOLV-3194-TIP3-OH2-OT SOLV-3194-TIP3-H2-HT + 6832 72 10014 10015 # SOLV-3195-TIP3-OH2-OT SOLV-3195-TIP3-H1-HT + 6833 72 10014 10016 # SOLV-3195-TIP3-OH2-OT SOLV-3195-TIP3-H2-HT + 6834 72 10017 10018 # SOLV-3196-TIP3-OH2-OT SOLV-3196-TIP3-H1-HT + 6835 72 10017 10019 # SOLV-3196-TIP3-OH2-OT SOLV-3196-TIP3-H2-HT + 6836 72 10020 10021 # SOLV-3197-TIP3-OH2-OT SOLV-3197-TIP3-H1-HT + 6837 72 10020 10022 # SOLV-3197-TIP3-OH2-OT SOLV-3197-TIP3-H2-HT + 6838 72 10023 10024 # SOLV-3198-TIP3-OH2-OT SOLV-3198-TIP3-H1-HT + 6839 72 10023 10025 # SOLV-3198-TIP3-OH2-OT SOLV-3198-TIP3-H2-HT + 6840 72 10026 10027 # SOLV-3199-TIP3-OH2-OT SOLV-3199-TIP3-H1-HT + 6841 72 10026 10028 # SOLV-3199-TIP3-OH2-OT SOLV-3199-TIP3-H2-HT + 6842 72 10029 10030 # SOLV-3200-TIP3-OH2-OT SOLV-3200-TIP3-H1-HT + 6843 72 10029 10031 # SOLV-3200-TIP3-OH2-OT SOLV-3200-TIP3-H2-HT + 6844 72 10032 10033 # SOLV-3201-TIP3-OH2-OT SOLV-3201-TIP3-H1-HT + 6845 72 10032 10034 # SOLV-3201-TIP3-OH2-OT SOLV-3201-TIP3-H2-HT + 6846 72 10035 10036 # SOLV-3202-TIP3-OH2-OT SOLV-3202-TIP3-H1-HT + 6847 72 10035 10037 # SOLV-3202-TIP3-OH2-OT SOLV-3202-TIP3-H2-HT + 6848 72 10038 10039 # SOLV-3203-TIP3-OH2-OT SOLV-3203-TIP3-H1-HT + 6849 72 10038 10040 # SOLV-3203-TIP3-OH2-OT SOLV-3203-TIP3-H2-HT + 6850 72 10041 10042 # SOLV-3204-TIP3-OH2-OT SOLV-3204-TIP3-H1-HT + 6851 72 10041 10043 # SOLV-3204-TIP3-OH2-OT SOLV-3204-TIP3-H2-HT + 6852 72 10044 10045 # SOLV-3205-TIP3-OH2-OT SOLV-3205-TIP3-H1-HT + 6853 72 10044 10046 # SOLV-3205-TIP3-OH2-OT SOLV-3205-TIP3-H2-HT + 6854 72 10047 10048 # SOLV-3206-TIP3-OH2-OT SOLV-3206-TIP3-H1-HT + 6855 72 10047 10049 # SOLV-3206-TIP3-OH2-OT SOLV-3206-TIP3-H2-HT + 6856 72 10050 10051 # SOLV-3207-TIP3-OH2-OT SOLV-3207-TIP3-H1-HT + 6857 72 10050 10052 # SOLV-3207-TIP3-OH2-OT SOLV-3207-TIP3-H2-HT + 6858 72 10053 10054 # SOLV-3208-TIP3-OH2-OT SOLV-3208-TIP3-H1-HT + 6859 72 10053 10055 # SOLV-3208-TIP3-OH2-OT SOLV-3208-TIP3-H2-HT + 6860 72 10056 10057 # SOLV-3209-TIP3-OH2-OT SOLV-3209-TIP3-H1-HT + 6861 72 10056 10058 # SOLV-3209-TIP3-OH2-OT SOLV-3209-TIP3-H2-HT + 6862 72 10059 10060 # SOLV-3210-TIP3-OH2-OT SOLV-3210-TIP3-H1-HT + 6863 72 10059 10061 # SOLV-3210-TIP3-OH2-OT SOLV-3210-TIP3-H2-HT + 6864 72 10062 10063 # SOLV-3211-TIP3-OH2-OT SOLV-3211-TIP3-H1-HT + 6865 72 10062 10064 # SOLV-3211-TIP3-OH2-OT SOLV-3211-TIP3-H2-HT + 6866 72 10065 10066 # SOLV-3212-TIP3-OH2-OT SOLV-3212-TIP3-H1-HT + 6867 72 10065 10067 # SOLV-3212-TIP3-OH2-OT SOLV-3212-TIP3-H2-HT + 6868 72 10068 10069 # SOLV-3213-TIP3-OH2-OT SOLV-3213-TIP3-H1-HT + 6869 72 10068 10070 # SOLV-3213-TIP3-OH2-OT SOLV-3213-TIP3-H2-HT + 6870 72 10071 10072 # SOLV-3214-TIP3-OH2-OT SOLV-3214-TIP3-H1-HT + 6871 72 10071 10073 # SOLV-3214-TIP3-OH2-OT SOLV-3214-TIP3-H2-HT + 6872 72 10074 10075 # SOLV-3215-TIP3-OH2-OT SOLV-3215-TIP3-H1-HT + 6873 72 10074 10076 # SOLV-3215-TIP3-OH2-OT SOLV-3215-TIP3-H2-HT + 6874 72 10077 10078 # SOLV-3216-TIP3-OH2-OT SOLV-3216-TIP3-H1-HT + 6875 72 10077 10079 # SOLV-3216-TIP3-OH2-OT SOLV-3216-TIP3-H2-HT + 6876 72 10080 10081 # SOLV-3217-TIP3-OH2-OT SOLV-3217-TIP3-H1-HT + 6877 72 10080 10082 # SOLV-3217-TIP3-OH2-OT SOLV-3217-TIP3-H2-HT + 6878 72 10083 10084 # SOLV-3218-TIP3-OH2-OT SOLV-3218-TIP3-H1-HT + 6879 72 10083 10085 # SOLV-3218-TIP3-OH2-OT SOLV-3218-TIP3-H2-HT + 6880 72 10086 10087 # SOLV-3219-TIP3-OH2-OT SOLV-3219-TIP3-H1-HT + 6881 72 10086 10088 # SOLV-3219-TIP3-OH2-OT SOLV-3219-TIP3-H2-HT + 6882 72 10089 10090 # SOLV-3220-TIP3-OH2-OT SOLV-3220-TIP3-H1-HT + 6883 72 10089 10091 # SOLV-3220-TIP3-OH2-OT SOLV-3220-TIP3-H2-HT + 6884 72 10092 10093 # SOLV-3221-TIP3-OH2-OT SOLV-3221-TIP3-H1-HT + 6885 72 10092 10094 # SOLV-3221-TIP3-OH2-OT SOLV-3221-TIP3-H2-HT + 6886 72 10095 10096 # SOLV-3222-TIP3-OH2-OT SOLV-3222-TIP3-H1-HT + 6887 72 10095 10097 # SOLV-3222-TIP3-OH2-OT SOLV-3222-TIP3-H2-HT + 6888 72 10098 10099 # SOLV-3223-TIP3-OH2-OT SOLV-3223-TIP3-H1-HT + 6889 72 10098 10100 # SOLV-3223-TIP3-OH2-OT SOLV-3223-TIP3-H2-HT + 6890 72 10101 10102 # SOLV-3224-TIP3-OH2-OT SOLV-3224-TIP3-H1-HT + 6891 72 10101 10103 # SOLV-3224-TIP3-OH2-OT SOLV-3224-TIP3-H2-HT + 6892 72 10104 10105 # SOLV-3225-TIP3-OH2-OT SOLV-3225-TIP3-H1-HT + 6893 72 10104 10106 # SOLV-3225-TIP3-OH2-OT SOLV-3225-TIP3-H2-HT + 6894 72 10107 10108 # SOLV-3226-TIP3-OH2-OT SOLV-3226-TIP3-H1-HT + 6895 72 10107 10109 # SOLV-3226-TIP3-OH2-OT SOLV-3226-TIP3-H2-HT + 6896 72 10110 10111 # SOLV-3227-TIP3-OH2-OT SOLV-3227-TIP3-H1-HT + 6897 72 10110 10112 # SOLV-3227-TIP3-OH2-OT SOLV-3227-TIP3-H2-HT + 6898 72 10113 10114 # SOLV-3228-TIP3-OH2-OT SOLV-3228-TIP3-H1-HT + 6899 72 10113 10115 # SOLV-3228-TIP3-OH2-OT SOLV-3228-TIP3-H2-HT + 6900 72 10116 10117 # SOLV-3229-TIP3-OH2-OT SOLV-3229-TIP3-H1-HT + 6901 72 10116 10118 # SOLV-3229-TIP3-OH2-OT SOLV-3229-TIP3-H2-HT + 6902 72 10119 10120 # SOLV-3230-TIP3-OH2-OT SOLV-3230-TIP3-H1-HT + 6903 72 10119 10121 # SOLV-3230-TIP3-OH2-OT SOLV-3230-TIP3-H2-HT + 6904 72 10122 10123 # SOLV-3231-TIP3-OH2-OT SOLV-3231-TIP3-H1-HT + 6905 72 10122 10124 # SOLV-3231-TIP3-OH2-OT SOLV-3231-TIP3-H2-HT + 6906 72 10125 10126 # SOLV-3232-TIP3-OH2-OT SOLV-3232-TIP3-H1-HT + 6907 72 10125 10127 # SOLV-3232-TIP3-OH2-OT SOLV-3232-TIP3-H2-HT + 6908 72 10128 10129 # SOLV-3233-TIP3-OH2-OT SOLV-3233-TIP3-H1-HT + 6909 72 10128 10130 # SOLV-3233-TIP3-OH2-OT SOLV-3233-TIP3-H2-HT + 6910 72 10131 10132 # SOLV-3234-TIP3-OH2-OT SOLV-3234-TIP3-H1-HT + 6911 72 10131 10133 # SOLV-3234-TIP3-OH2-OT SOLV-3234-TIP3-H2-HT + 6912 72 10134 10135 # SOLV-3235-TIP3-OH2-OT SOLV-3235-TIP3-H1-HT + 6913 72 10134 10136 # SOLV-3235-TIP3-OH2-OT SOLV-3235-TIP3-H2-HT + 6914 72 10137 10138 # SOLV-3236-TIP3-OH2-OT SOLV-3236-TIP3-H1-HT + 6915 72 10137 10139 # SOLV-3236-TIP3-OH2-OT SOLV-3236-TIP3-H2-HT + 6916 72 10140 10141 # SOLV-3237-TIP3-OH2-OT SOLV-3237-TIP3-H1-HT + 6917 72 10140 10142 # SOLV-3237-TIP3-OH2-OT SOLV-3237-TIP3-H2-HT + 6918 72 10143 10144 # SOLV-3238-TIP3-OH2-OT SOLV-3238-TIP3-H1-HT + 6919 72 10143 10145 # SOLV-3238-TIP3-OH2-OT SOLV-3238-TIP3-H2-HT + 6920 72 10146 10147 # SOLV-3239-TIP3-OH2-OT SOLV-3239-TIP3-H1-HT + 6921 72 10146 10148 # SOLV-3239-TIP3-OH2-OT SOLV-3239-TIP3-H2-HT + 6922 72 10149 10150 # SOLV-3240-TIP3-OH2-OT SOLV-3240-TIP3-H1-HT + 6923 72 10149 10151 # SOLV-3240-TIP3-OH2-OT SOLV-3240-TIP3-H2-HT + 6924 72 10152 10153 # SOLV-3241-TIP3-OH2-OT SOLV-3241-TIP3-H1-HT + 6925 72 10152 10154 # SOLV-3241-TIP3-OH2-OT SOLV-3241-TIP3-H2-HT + 6926 72 10155 10156 # SOLV-3242-TIP3-OH2-OT SOLV-3242-TIP3-H1-HT + 6927 72 10155 10157 # SOLV-3242-TIP3-OH2-OT SOLV-3242-TIP3-H2-HT + 6928 72 10158 10159 # SOLV-3243-TIP3-OH2-OT SOLV-3243-TIP3-H1-HT + 6929 72 10158 10160 # SOLV-3243-TIP3-OH2-OT SOLV-3243-TIP3-H2-HT + 6930 72 10161 10162 # SOLV-3244-TIP3-OH2-OT SOLV-3244-TIP3-H1-HT + 6931 72 10161 10163 # SOLV-3244-TIP3-OH2-OT SOLV-3244-TIP3-H2-HT + 6932 72 10164 10165 # SOLV-3245-TIP3-OH2-OT SOLV-3245-TIP3-H1-HT + 6933 72 10164 10166 # SOLV-3245-TIP3-OH2-OT SOLV-3245-TIP3-H2-HT + 6934 72 10167 10168 # SOLV-3246-TIP3-OH2-OT SOLV-3246-TIP3-H1-HT + 6935 72 10167 10169 # SOLV-3246-TIP3-OH2-OT SOLV-3246-TIP3-H2-HT + 6936 72 10170 10171 # SOLV-3247-TIP3-OH2-OT SOLV-3247-TIP3-H1-HT + 6937 72 10170 10172 # SOLV-3247-TIP3-OH2-OT SOLV-3247-TIP3-H2-HT + 6938 72 10173 10174 # SOLV-3248-TIP3-OH2-OT SOLV-3248-TIP3-H1-HT + 6939 72 10173 10175 # SOLV-3248-TIP3-OH2-OT SOLV-3248-TIP3-H2-HT + 6940 72 10176 10177 # SOLV-3249-TIP3-OH2-OT SOLV-3249-TIP3-H1-HT + 6941 72 10176 10178 # SOLV-3249-TIP3-OH2-OT SOLV-3249-TIP3-H2-HT + 6942 72 10179 10180 # SOLV-3250-TIP3-OH2-OT SOLV-3250-TIP3-H1-HT + 6943 72 10179 10181 # SOLV-3250-TIP3-OH2-OT SOLV-3250-TIP3-H2-HT + 6944 72 10182 10183 # SOLV-3251-TIP3-OH2-OT SOLV-3251-TIP3-H1-HT + 6945 72 10182 10184 # SOLV-3251-TIP3-OH2-OT SOLV-3251-TIP3-H2-HT + 6946 72 10185 10186 # SOLV-3252-TIP3-OH2-OT SOLV-3252-TIP3-H1-HT + 6947 72 10185 10187 # SOLV-3252-TIP3-OH2-OT SOLV-3252-TIP3-H2-HT + 6948 72 10188 10189 # SOLV-3253-TIP3-OH2-OT SOLV-3253-TIP3-H1-HT + 6949 72 10188 10190 # SOLV-3253-TIP3-OH2-OT SOLV-3253-TIP3-H2-HT + 6950 72 10191 10192 # SOLV-3254-TIP3-OH2-OT SOLV-3254-TIP3-H1-HT + 6951 72 10191 10193 # SOLV-3254-TIP3-OH2-OT SOLV-3254-TIP3-H2-HT + 6952 72 10194 10195 # SOLV-3255-TIP3-OH2-OT SOLV-3255-TIP3-H1-HT + 6953 72 10194 10196 # SOLV-3255-TIP3-OH2-OT SOLV-3255-TIP3-H2-HT + 6954 72 10197 10198 # SOLV-3256-TIP3-OH2-OT SOLV-3256-TIP3-H1-HT + 6955 72 10197 10199 # SOLV-3256-TIP3-OH2-OT SOLV-3256-TIP3-H2-HT + 6956 72 10200 10201 # SOLV-3257-TIP3-OH2-OT SOLV-3257-TIP3-H1-HT + 6957 72 10200 10202 # SOLV-3257-TIP3-OH2-OT SOLV-3257-TIP3-H2-HT + 6958 72 10203 10204 # SOLV-3258-TIP3-OH2-OT SOLV-3258-TIP3-H1-HT + 6959 72 10203 10205 # SOLV-3258-TIP3-OH2-OT SOLV-3258-TIP3-H2-HT + 6960 72 10206 10207 # SOLV-3259-TIP3-OH2-OT SOLV-3259-TIP3-H1-HT + 6961 72 10206 10208 # SOLV-3259-TIP3-OH2-OT SOLV-3259-TIP3-H2-HT + 6962 72 10209 10210 # SOLV-3260-TIP3-OH2-OT SOLV-3260-TIP3-H1-HT + 6963 72 10209 10211 # SOLV-3260-TIP3-OH2-OT SOLV-3260-TIP3-H2-HT + 6964 72 10212 10213 # SOLV-3261-TIP3-OH2-OT SOLV-3261-TIP3-H1-HT + 6965 72 10212 10214 # SOLV-3261-TIP3-OH2-OT SOLV-3261-TIP3-H2-HT + 6966 72 10215 10216 # SOLV-3262-TIP3-OH2-OT SOLV-3262-TIP3-H1-HT + 6967 72 10215 10217 # SOLV-3262-TIP3-OH2-OT SOLV-3262-TIP3-H2-HT + 6968 72 10218 10219 # SOLV-3263-TIP3-OH2-OT SOLV-3263-TIP3-H1-HT + 6969 72 10218 10220 # SOLV-3263-TIP3-OH2-OT SOLV-3263-TIP3-H2-HT + 6970 72 10221 10222 # SOLV-3264-TIP3-OH2-OT SOLV-3264-TIP3-H1-HT + 6971 72 10221 10223 # SOLV-3264-TIP3-OH2-OT SOLV-3264-TIP3-H2-HT + 6972 72 10224 10225 # SOLV-3265-TIP3-OH2-OT SOLV-3265-TIP3-H1-HT + 6973 72 10224 10226 # SOLV-3265-TIP3-OH2-OT SOLV-3265-TIP3-H2-HT + +Angle Coeffs + + 1 40.00000 120.00000 35.00000 2.41620 # CA CA CA + 2 70.00000 119.60000 0.00000 0.00000 # CN1 CN5G CN5 + 3 125.00000 129.00000 0.00000 0.00000 # CN1 CN5G NN4 + 4 50.00000 124.10000 0.00000 0.00000 # CN1 NN2 CN3 + 5 45.00000 120.00000 0.00000 0.00000 # CN1 NN2 CN7B + 6 70.00000 131.10000 0.00000 0.00000 # CN1 NN2G CN2 + 7 45.00000 113.30000 0.00000 0.00000 # CN1 NN2G HN2 + 8 85.00000 119.10000 0.00000 0.00000 # CN1 NN3 CN2 + 9 85.00000 117.80000 0.00000 0.00000 # CN2 CN3 CN3 + 10 38.00000 120.10000 0.00000 0.00000 # CN2 CN3 HN3 + 11 60.00000 121.00000 0.00000 0.00000 # CN2 CN5 CN5 + 12 100.00000 129.00000 0.00000 0.00000 # CN2 CN5 NN4 + 13 40.00000 121.50000 0.00000 0.00000 # CN2 NN1 HN1 + 14 45.00000 115.60000 0.00000 0.00000 # CN2 NN2G HN2 + 15 90.00000 117.80000 0.00000 0.00000 # CN2 NN3A CN4 + 16 90.00000 109.40000 0.00000 0.00000 # CN2 NN3G CN5 + 17 81.00000 118.40000 0.00000 0.00000 # CN3 CN2 NN1 + 18 85.00000 119.30000 0.00000 0.00000 # CN3 CN2 NN3 + 19 38.00000 122.10000 0.00000 0.00000 # CN3 CN3 HN3 + 20 85.00000 122.90000 0.00000 0.00000 # CN3 CN3 NN2 + 21 45.00000 115.90000 0.00000 0.00000 # CN3 NN2 CN7B + 22 100.00000 106.30000 0.00000 0.00000 # CN4 NN2 CN5 + 23 45.00000 127.60000 0.00000 0.00000 # CN4 NN2 CN7B + 24 100.00000 107.20000 0.00000 0.00000 # CN4 NN2B CN5 + 25 45.00000 126.30000 0.00000 0.00000 # CN4 NN2B CN7B + 26 90.00000 110.10000 0.00000 0.00000 # CN4 NN3A CN5 + 27 120.00000 104.60000 0.00000 0.00000 # CN4 NN4 CN5 + 28 120.00000 103.80000 0.00000 0.00000 # CN4 NN4 CN5G + 29 50.00000 118.60000 0.00000 0.00000 # CN5 CN2 NN1 + 30 60.00000 110.70000 0.00000 0.00000 # CN5 CN2 NN3A + 31 100.00000 105.70000 0.00000 0.00000 # CN5 CN5 NN2 + 32 60.00000 127.40000 0.00000 0.00000 # CN5 CN5 NN3A + 33 100.00000 110.00000 0.00000 0.00000 # CN5 CN5 NN4 + 34 100.00000 111.40000 0.00000 0.00000 # CN5 CN5G NN4 + 35 45.00000 126.10000 0.00000 0.00000 # CN5 NN2 CN7B + 36 45.00000 126.50000 0.00000 0.00000 # CN5 NN2B CN7B + 37 70.00000 107.80000 0.00000 0.00000 # CN5G CN1 NN2G + 38 50.00000 124.70000 0.00000 0.00000 # CN5G CN1 ON1 + 39 100.00000 104.60000 0.00000 0.00000 # CN5G CN5 NN2B + 40 70.00000 129.90000 0.00000 0.00000 # CN5G CN5 NN3G + 41 45.00000 110.00000 0.00000 0.00000 # CN7 CN7 CN8B + 42 115.00000 109.70000 0.00000 0.00000 # CN7 CN7 ON2 + 43 100.00000 104.00000 0.00000 0.00000 # CN7 CN7 ON6 + 44 70.00000 108.40000 0.00000 0.00000 # CN7 CN8B ON2 + 45 75.70000 110.10000 0.00000 0.00000 # CN7 CN8B ON5 + 46 20.00000 120.00000 35.00000 2.33000 # CN7 ON2 P2 + 47 110.00000 108.00000 0.00000 0.00000 # CN7 ON6 CN7B + 48 80.00000 100.00000 0.00000 0.00000 # CN7B CN8 CN7 + 49 33.40000 110.10000 22.53000 2.17900 # CN7B CN8 HN8 + 50 60.00000 102.00000 8.00000 2.56100 # CN8 CN7 CN7 + 51 115.00000 109.70000 0.00000 0.00000 # CN8 CN7 ON2 + 52 33.40000 110.10000 22.53000 2.17900 # CN8 CN7B HN7 + 53 110.00000 113.70000 0.00000 0.00000 # CN8 CN7B NN2 + 54 110.00000 113.70000 0.00000 0.00000 # CN8 CN7B NN2B + 55 20.00000 120.00000 35.00000 2.33000 # CN8B ON2 P2 + 56 130.00000 107.50000 0.00000 0.00000 # CPH2 NR1 CPH1 + 57 130.00000 104.00000 0.00000 0.00000 # CPH2 NR2 CPH1 + 58 52.00000 108.00000 0.00000 0.00000 # CT1 CT1 C + 59 51.80000 107.50000 0.00000 0.00000 # CT1 CT2 CA + 60 52.00000 108.00000 0.00000 0.00000 # CT1 CT2 CC + 61 58.35000 113.00000 0.00000 0.00000 # CT1 CT2 CPH1 + 62 58.35000 113.50000 11.16000 2.56100 # CT1 CT2A CT2 + 63 26.50000 110.10000 22.53000 2.17900 # CT1 CT2A HA2 + 64 50.00000 120.00000 0.00000 0.00000 # CT1 NH1 C + 65 45.80000 122.30000 0.00000 0.00000 # CT2 CA CA + 66 45.80000 130.00000 0.00000 0.00000 # CT2 CPH1 CPH1 + 67 52.00000 108.00000 0.00000 0.00000 # CT2 CT1 C + 68 53.35000 111.00000 8.00000 2.56100 # CT2 CT1 CT1 + 69 58.35000 113.50000 11.16000 2.56100 # CT2 CT2 CT1 + 70 58.35000 113.60000 11.16000 2.56100 # CT2 CT2 CT2 + 71 62.30000 120.00000 0.00000 0.00000 # CT2 NC2 C + 72 50.00000 120.00000 0.00000 0.00000 # CT2 NH1 C + 73 52.00000 108.00000 0.00000 0.00000 # CT2A CT1 C + 74 52.00000 108.00000 0.00000 0.00000 # CT2A CT2 CC + 75 26.50000 110.10000 22.53000 2.17900 # CT2A CT2 HA2 + 76 52.00000 108.00000 0.00000 0.00000 # CT3 CT1 C + 77 52.00000 108.00000 0.00000 0.00000 # CT3 CT1 CC + 78 53.35000 108.50000 8.00000 2.56100 # CT3 CT1 CT1 + 79 53.35000 114.00000 8.00000 2.56100 # CT3 CT1 CT2 + 80 53.35000 114.00000 8.00000 2.56100 # CT3 CT1 CT3 + 81 58.35000 113.50000 11.16000 2.56100 # CT3 CT2 CT1 + 82 34.00000 123.00000 0.00000 0.00000 # H NH1 C + 83 35.00000 117.00000 0.00000 0.00000 # H NH1 CT1 + 84 35.00000 117.00000 0.00000 0.00000 # H NH1 CT2 + 85 50.00000 120.00000 0.00000 0.00000 # H NH2 CC + 86 23.00000 120.00000 0.00000 0.00000 # H NH2 H + 87 30.00000 125.50000 20.00000 2.15000 # H NR1 CPH1 + 88 30.00000 127.00000 20.00000 2.14000 # H NR1 CPH2 + 89 34.50000 110.10000 22.53000 2.17900 # HA1 CT1 CT1 + 90 34.50000 110.10000 22.53000 2.17900 # HA1 CT1 CT2 + 91 34.50000 110.10000 22.53000 2.17900 # HA1 CT1 CT3 + 92 49.30000 107.50000 0.00000 0.00000 # HA2 CT2 CA + 93 33.00000 109.50000 30.00000 2.16300 # HA2 CT2 CC + 94 33.43000 109.50000 0.00000 0.00000 # HA2 CT2 CPH1 + 95 26.50000 110.10000 22.53000 2.17900 # HA2 CT2 CT1 + 96 26.50000 110.10000 22.53000 2.17900 # HA2 CT2 CT2 + 97 34.60000 110.10000 22.53000 2.17900 # HA2 CT2 CT3 + 98 35.50000 109.00000 5.40000 1.80200 # HA2 CT2 HA2 + 99 26.50000 110.10000 22.53000 2.17900 # HA2 CT2A CT2 + 100 35.50000 109.00000 5.40000 1.80200 # HA2 CT2A HA2 + 101 33.43000 110.10000 22.53000 2.17900 # HA3 CT3 CT1 + 102 34.60000 110.10000 22.53000 2.17900 # HA3 CT3 CT2 + 103 35.50000 108.40000 5.40000 1.80200 # HA3 CT3 HA3 + 104 50.00000 109.50000 0.00000 0.00000 # HB1 CT1 C + 105 50.00000 109.50000 0.00000 0.00000 # HB1 CT1 CC + 106 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT1 + 107 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT2 + 108 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT2A + 109 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT3 + 110 50.00000 109.50000 0.00000 0.00000 # HB2 CT2 C + 111 36.00000 115.00000 0.00000 0.00000 # HB2 CT2 HB2 + 112 49.00000 120.00000 0.00000 0.00000 # HC NC2 C + 113 40.40000 120.00000 0.00000 0.00000 # HC NC2 CT2 + 114 25.00000 120.00000 0.00000 0.00000 # HC NC2 HC + 115 30.00000 109.50000 20.00000 2.07400 # HC NH3 CT1 + 116 30.00000 109.50000 20.00000 2.07400 # HC NH3 CT2 + 117 44.00000 109.50000 0.00000 0.00000 # HC NH3 HC + 118 31.00000 117.00000 0.00000 0.00000 # HN1 NN1 HN1 + 119 44.00000 115.00000 0.00000 0.00000 # HN3 CN3 NN2 + 120 40.00000 122.20000 0.00000 0.00000 # HN3 CN4 NN2B + 121 38.00000 113.50000 0.00000 0.00000 # HN3 CN4 NN3A + 122 57.50000 109.00000 0.00000 0.00000 # HN5 ON5 CN7 + 123 57.50000 106.00000 0.00000 0.00000 # HN5 ON5 CN8B + 124 40.00000 108.00000 0.00000 0.00000 # HN7 CN7 CN7 + 125 34.50000 110.10000 22.53000 2.17900 # HN7 CN7 CN8 + 126 34.50000 110.10000 22.53000 2.17900 # HN7 CN7 CN8B + 127 60.00000 109.50000 0.00000 0.00000 # HN7 CN7 ON2 + 128 60.00000 109.50000 0.00000 0.00000 # HN7 CN7 ON5 + 129 45.20000 107.24000 0.00000 0.00000 # HN7 CN7 ON6 + 130 43.00000 111.00000 0.00000 0.00000 # HN7 CN7B NN2 + 131 43.00000 111.00000 0.00000 0.00000 # HN7 CN7B NN2B + 132 45.20000 107.24000 0.00000 0.00000 # HN7 CN7B ON6 + 133 34.53000 110.10000 22.53000 2.17900 # HN8 CN8 CN7 + 134 35.50000 109.00000 5.40000 1.80200 # HN8 CN8 HN8 + 135 34.53000 110.10000 22.53000 2.17900 # HN8 CN8B CN7 + 136 35.50000 109.00000 5.40000 1.80200 # HN8 CN8B HN8 + 137 60.00000 109.50000 0.00000 0.00000 # HN8 CN8B ON2 + 138 45.90000 108.89000 0.00000 0.00000 # HN8 CN8B ON5 + 139 30.00000 120.00000 22.00000 2.15250 # HP CA CA + 140 25.00000 130.00000 20.00000 2.20000 # HR3 CPH1 CPH1 + 141 38.80000 95.00000 0.00000 0.00000 # HS S CT2 + 142 55.00000 104.52000 0.00000 0.00000 # HT OT HT + 143 40.00000 120.00000 70.00000 2.31000 # NC2 C NC2 + 144 67.70000 107.50000 0.00000 0.00000 # NC2 CT2 CT2 + 145 56.50000 107.50000 0.00000 0.00000 # NC2 CT2 HA2 + 146 80.00000 116.50000 0.00000 0.00000 # NH1 C CT1 + 147 80.00000 116.50000 0.00000 0.00000 # NH1 C CT2 + 148 50.00000 107.00000 0.00000 0.00000 # NH1 CT1 C + 149 50.00000 107.00000 0.00000 0.00000 # NH1 CT1 CC + 150 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT1 + 151 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT2 + 152 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT2A + 153 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT3 + 154 48.00000 108.00000 0.00000 0.00000 # NH1 CT1 HB1 + 155 50.00000 107.00000 0.00000 0.00000 # NH1 CT2 C + 156 48.00000 108.00000 0.00000 0.00000 # NH1 CT2 HB2 + 157 50.00000 116.50000 50.00000 2.45000 # NH2 CC CT2 + 158 43.70000 110.00000 0.00000 0.00000 # NH3 CT1 C + 159 67.70000 110.00000 0.00000 0.00000 # NH3 CT1 CT1 + 160 51.50000 107.50000 0.00000 0.00000 # NH3 CT1 HB1 + 161 67.70000 110.00000 0.00000 0.00000 # NH3 CT2 CT2 + 162 45.00000 107.50000 35.00000 2.10100 # NH3 CT2 HA2 + 163 95.00000 115.40000 0.00000 0.00000 # NN1 CN2 NN2G + 164 95.00000 122.40000 0.00000 0.00000 # NN1 CN2 NN3G + 165 50.00000 116.80000 0.00000 0.00000 # NN2 CN1 NN3 + 166 130.00000 119.40000 0.00000 0.00000 # NN2 CN1 ON1C + 167 39.00000 121.80000 0.00000 0.00000 # NN2 CN4 HN3 + 168 100.00000 113.40000 0.00000 0.00000 # NN2 CN4 NN4 + 169 100.00000 126.90000 0.00000 0.00000 # NN2 CN5 NN3A + 170 100.00000 113.00000 0.00000 0.00000 # NN2B CN4 NN4 + 171 140.00000 125.50000 0.00000 0.00000 # NN2B CN5 NN3G + 172 50.00000 127.50000 0.00000 0.00000 # NN2G CN1 ON1 + 173 70.00000 122.20000 0.00000 0.00000 # NN2G CN2 NN3G + 174 130.00000 123.80000 0.00000 0.00000 # NN3 CN1 ON1C + 175 81.00000 122.30000 0.00000 0.00000 # NN3 CN2 NN1 + 176 50.00000 130.70000 0.00000 0.00000 # NN3A CN2 NN1 + 177 60.00000 133.00000 0.00000 0.00000 # NN3A CN4 NN3A + 178 39.00000 124.80000 0.00000 0.00000 # NN4 CN4 HN3 + 179 130.00000 106.00000 0.00000 0.00000 # NR1 CPH1 CPH1 + 180 45.80000 124.00000 0.00000 0.00000 # NR1 CPH1 CT2 + 181 25.00000 122.50000 20.00000 2.14000 # NR1 CPH2 HR1 + 182 130.00000 110.00000 0.00000 0.00000 # NR2 CPH1 CPH1 + 183 25.00000 120.00000 20.00000 2.14000 # NR2 CPH1 HR3 + 184 25.00000 125.00000 20.00000 2.12000 # NR2 CPH2 HR1 + 185 130.00000 112.50000 0.00000 0.00000 # NR2 CPH2 NR1 + 186 80.00000 121.00000 0.00000 0.00000 # O C CT1 + 187 80.00000 121.00000 0.00000 0.00000 # O C CT2 + 188 80.00000 122.50000 0.00000 0.00000 # O C NH1 + 189 15.00000 121.00000 50.00000 2.44000 # O CC CT2 + 190 75.00000 122.50000 50.00000 2.37000 # O CC NH2 + 191 40.00000 118.00000 50.00000 2.38800 # OC CC CT1 + 192 40.00000 118.00000 50.00000 2.38800 # OC CC CT2 + 193 100.00000 124.00000 70.00000 2.22500 # OC CC OC + 194 80.00000 104.30000 0.00000 0.00000 # ON2 P2 ON2 + 195 98.90000 111.60000 0.00000 0.00000 # ON2 P2 ON3 + 196 120.00000 120.00000 0.00000 0.00000 # ON3 P2 ON3 + 197 75.70000 110.10000 0.00000 0.00000 # ON5 CN7 CN7 + 198 75.70000 110.00000 0.00000 0.00000 # ON5 CN7 CN8 + 199 90.00000 108.20000 0.00000 0.00000 # ON6 CN7 CN8B + 200 90.00000 102.00000 0.00000 0.00000 # ON6 CN7B CN8 + 201 110.00000 108.00000 0.00000 0.00000 # ON6 CN7B NN2 + 202 110.00000 108.00000 0.00000 0.00000 # ON6 CN7B NN2B + 203 58.00000 112.50000 0.00000 0.00000 # S CT2 CT1 + 204 46.10000 111.30000 0.00000 0.00000 # S CT2 HA2 + +Angles + + 1 117 2 1 3 # PROA-1-VAL-HT1-HC PROA-1-VAL-N-NH3 PROA-1-VAL-HT2-HC + 2 117 2 1 4 # PROA-1-VAL-HT1-HC PROA-1-VAL-N-NH3 PROA-1-VAL-HT3-HC + 3 115 2 1 5 # PROA-1-VAL-HT1-HC PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 + 4 117 3 1 4 # PROA-1-VAL-HT2-HC PROA-1-VAL-N-NH3 PROA-1-VAL-HT3-HC + 5 115 3 1 5 # PROA-1-VAL-HT2-HC PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 + 6 115 4 1 5 # PROA-1-VAL-HT3-HC PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 + 7 160 1 5 6 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 PROA-1-VAL-HA-HB1 + 8 159 1 5 7 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 + 9 158 1 5 17 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C + 10 106 6 5 7 # PROA-1-VAL-HA-HB1 PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 + 11 104 6 5 17 # PROA-1-VAL-HA-HB1 PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C + 12 58 7 5 17 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C + 13 89 5 7 8 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 PROA-1-VAL-HB-HA1 + 14 78 5 7 9 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 + 15 78 5 7 13 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 + 16 91 8 7 9 # PROA-1-VAL-HB-HA1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 + 17 91 8 7 13 # PROA-1-VAL-HB-HA1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 + 18 80 9 7 13 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 + 19 101 7 9 10 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG11-HA3 + 20 101 7 9 11 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG12-HA3 + 21 101 7 9 12 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 + 22 103 10 9 11 # PROA-1-VAL-HG11-HA3 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG12-HA3 + 23 103 10 9 12 # PROA-1-VAL-HG11-HA3 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 + 24 103 11 9 12 # PROA-1-VAL-HG12-HA3 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 + 25 101 7 13 14 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG21-HA3 + 26 101 7 13 15 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG22-HA3 + 27 101 7 13 16 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 + 28 103 14 13 15 # PROA-1-VAL-HG21-HA3 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG22-HA3 + 29 103 14 13 16 # PROA-1-VAL-HG21-HA3 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 + 30 103 15 13 16 # PROA-1-VAL-HG22-HA3 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 + 31 186 5 17 18 # PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C PROA-1-VAL-O-O + 32 146 5 17 19 # PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C PROA-2-LYS-N-NH1 + 33 188 18 17 19 # PROA-1-VAL-O-O PROA-1-VAL-C-C PROA-2-LYS-N-NH1 + 34 82 17 19 20 # PROA-1-VAL-C-C PROA-2-LYS-N-NH1 PROA-2-LYS-HN-H + 35 64 17 19 21 # PROA-1-VAL-C-C PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 + 36 83 20 19 21 # PROA-2-LYS-HN-H PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 + 37 154 19 21 22 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 PROA-2-LYS-HA-HB1 + 38 151 19 21 23 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 + 39 148 19 21 39 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C + 40 107 22 21 23 # PROA-2-LYS-HA-HB1 PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 + 41 104 22 21 39 # PROA-2-LYS-HA-HB1 PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C + 42 67 23 21 39 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C + 43 95 21 23 24 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 PROA-2-LYS-HB1-HA2 + 44 95 21 23 25 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 PROA-2-LYS-HB2-HA2 + 45 69 21 23 26 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 + 46 98 24 23 25 # PROA-2-LYS-HB1-HA2 PROA-2-LYS-CB-CT2 PROA-2-LYS-HB2-HA2 + 47 96 24 23 26 # PROA-2-LYS-HB1-HA2 PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 + 48 96 25 23 26 # PROA-2-LYS-HB2-HA2 PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 + 49 96 23 26 27 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 PROA-2-LYS-HG1-HA2 + 50 96 23 26 28 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 PROA-2-LYS-HG2-HA2 + 51 70 23 26 29 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 + 52 98 27 26 28 # PROA-2-LYS-HG1-HA2 PROA-2-LYS-CG-CT2 PROA-2-LYS-HG2-HA2 + 53 96 27 26 29 # PROA-2-LYS-HG1-HA2 PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 + 54 96 28 26 29 # PROA-2-LYS-HG2-HA2 PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 + 55 96 26 29 30 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 PROA-2-LYS-HD1-HA2 + 56 96 26 29 31 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 PROA-2-LYS-HD2-HA2 + 57 70 26 29 32 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 + 58 98 30 29 31 # PROA-2-LYS-HD1-HA2 PROA-2-LYS-CD-CT2 PROA-2-LYS-HD2-HA2 + 59 96 30 29 32 # PROA-2-LYS-HD1-HA2 PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 + 60 96 31 29 32 # PROA-2-LYS-HD2-HA2 PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 + 61 96 29 32 33 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 PROA-2-LYS-HE1-HA2 + 62 96 29 32 34 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 PROA-2-LYS-HE2-HA2 + 63 161 29 32 35 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 + 64 98 33 32 34 # PROA-2-LYS-HE1-HA2 PROA-2-LYS-CE-CT2 PROA-2-LYS-HE2-HA2 + 65 162 33 32 35 # PROA-2-LYS-HE1-HA2 PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 + 66 162 34 32 35 # PROA-2-LYS-HE2-HA2 PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 + 67 116 32 35 36 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ1-HC + 68 116 32 35 37 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ2-HC + 69 116 32 35 38 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC + 70 117 36 35 37 # PROA-2-LYS-HZ1-HC PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ2-HC + 71 117 36 35 38 # PROA-2-LYS-HZ1-HC PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC + 72 117 37 35 38 # PROA-2-LYS-HZ2-HC PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC + 73 186 21 39 40 # PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C PROA-2-LYS-O-O + 74 146 21 39 41 # PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C PROA-3-CYS-N-NH1 + 75 188 40 39 41 # PROA-2-LYS-O-O PROA-2-LYS-C-C PROA-3-CYS-N-NH1 + 76 82 39 41 42 # PROA-2-LYS-C-C PROA-3-CYS-N-NH1 PROA-3-CYS-HN-H + 77 64 39 41 43 # PROA-2-LYS-C-C PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 + 78 83 42 41 43 # PROA-3-CYS-HN-H PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 + 79 154 41 43 44 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 PROA-3-CYS-HA-HB1 + 80 151 41 43 45 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 + 81 148 41 43 50 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C + 82 107 44 43 45 # PROA-3-CYS-HA-HB1 PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 + 83 104 44 43 50 # PROA-3-CYS-HA-HB1 PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C + 84 67 45 43 50 # PROA-3-CYS-CB-CT2 PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C + 85 95 43 45 46 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 PROA-3-CYS-HB1-HA2 + 86 95 43 45 47 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 PROA-3-CYS-HB2-HA2 + 87 203 43 45 48 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S + 88 98 46 45 47 # PROA-3-CYS-HB1-HA2 PROA-3-CYS-CB-CT2 PROA-3-CYS-HB2-HA2 + 89 204 46 45 48 # PROA-3-CYS-HB1-HA2 PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S + 90 204 47 45 48 # PROA-3-CYS-HB2-HA2 PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S + 91 141 45 48 49 # PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S PROA-3-CYS-HG1-HS + 92 186 43 50 51 # PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C PROA-3-CYS-O-O + 93 146 43 50 52 # PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C PROA-4-PHE-N-NH1 + 94 188 51 50 52 # PROA-3-CYS-O-O PROA-3-CYS-C-C PROA-4-PHE-N-NH1 + 95 82 50 52 53 # PROA-3-CYS-C-C PROA-4-PHE-N-NH1 PROA-4-PHE-HN-H + 96 64 50 52 54 # PROA-3-CYS-C-C PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 + 97 83 53 52 54 # PROA-4-PHE-HN-H PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 + 98 154 52 54 55 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 PROA-4-PHE-HA-HB1 + 99 151 52 54 56 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 + 100 148 52 54 70 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C + 101 107 55 54 56 # PROA-4-PHE-HA-HB1 PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 + 102 104 55 54 70 # PROA-4-PHE-HA-HB1 PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C + 103 67 56 54 70 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C + 104 95 54 56 57 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 PROA-4-PHE-HB1-HA2 + 105 95 54 56 58 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 PROA-4-PHE-HB2-HA2 + 106 59 54 56 59 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA + 107 98 57 56 58 # PROA-4-PHE-HB1-HA2 PROA-4-PHE-CB-CT2 PROA-4-PHE-HB2-HA2 + 108 92 57 56 59 # PROA-4-PHE-HB1-HA2 PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA + 109 92 58 56 59 # PROA-4-PHE-HB2-HA2 PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA + 110 65 56 59 60 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA + 111 65 56 59 66 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA + 112 1 60 59 66 # PROA-4-PHE-CD1-CA PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA + 113 139 59 60 61 # PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA PROA-4-PHE-HD1-HP + 114 1 59 60 62 # PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA + 115 139 61 60 62 # PROA-4-PHE-HD1-HP PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA + 116 139 60 62 63 # PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA PROA-4-PHE-HE1-HP + 117 1 60 62 64 # PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA + 118 139 63 62 64 # PROA-4-PHE-HE1-HP PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA + 119 139 62 64 65 # PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA PROA-4-PHE-HZ-HP + 120 1 62 64 68 # PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA + 121 139 65 64 68 # PROA-4-PHE-HZ-HP PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA + 122 139 59 66 67 # PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA PROA-4-PHE-HD2-HP + 123 1 59 66 68 # PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA + 124 139 67 66 68 # PROA-4-PHE-HD2-HP PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA + 125 1 64 68 66 # PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA PROA-4-PHE-CD2-CA + 126 139 64 68 69 # PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA PROA-4-PHE-HE2-HP + 127 139 66 68 69 # PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA PROA-4-PHE-HE2-HP + 128 186 54 70 71 # PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C PROA-4-PHE-O-O + 129 146 54 70 72 # PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C PROA-5-ASN-N-NH1 + 130 188 71 70 72 # PROA-4-PHE-O-O PROA-4-PHE-C-C PROA-5-ASN-N-NH1 + 131 82 70 72 73 # PROA-4-PHE-C-C PROA-5-ASN-N-NH1 PROA-5-ASN-HN-H + 132 64 70 72 74 # PROA-4-PHE-C-C PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 + 133 83 73 72 74 # PROA-5-ASN-HN-H PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 + 134 154 72 74 75 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 PROA-5-ASN-HA-HB1 + 135 151 72 74 76 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 + 136 148 72 74 84 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C + 137 107 75 74 76 # PROA-5-ASN-HA-HB1 PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 + 138 104 75 74 84 # PROA-5-ASN-HA-HB1 PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C + 139 67 76 74 84 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C + 140 95 74 76 77 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 PROA-5-ASN-HB1-HA2 + 141 95 74 76 78 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 PROA-5-ASN-HB2-HA2 + 142 60 74 76 79 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC + 143 98 77 76 78 # PROA-5-ASN-HB1-HA2 PROA-5-ASN-CB-CT2 PROA-5-ASN-HB2-HA2 + 144 93 77 76 79 # PROA-5-ASN-HB1-HA2 PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC + 145 93 78 76 79 # PROA-5-ASN-HB2-HA2 PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC + 146 189 76 79 80 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC PROA-5-ASN-OD1-O + 147 157 76 79 81 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 + 148 190 80 79 81 # PROA-5-ASN-OD1-O PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 + 149 85 79 81 82 # PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD21-H + 150 85 79 81 83 # PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD22-H + 151 86 82 81 83 # PROA-5-ASN-HD21-H PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD22-H + 152 186 74 84 85 # PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C PROA-5-ASN-O-O + 153 146 74 84 86 # PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C PROA-6-CYS-N-NH1 + 154 188 85 84 86 # PROA-5-ASN-O-O PROA-5-ASN-C-C PROA-6-CYS-N-NH1 + 155 82 84 86 87 # PROA-5-ASN-C-C PROA-6-CYS-N-NH1 PROA-6-CYS-HN-H + 156 64 84 86 88 # PROA-5-ASN-C-C PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 + 157 83 87 86 88 # PROA-6-CYS-HN-H PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 + 158 154 86 88 89 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 PROA-6-CYS-HA-HB1 + 159 151 86 88 90 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 + 160 148 86 88 95 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C + 161 107 89 88 90 # PROA-6-CYS-HA-HB1 PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 + 162 104 89 88 95 # PROA-6-CYS-HA-HB1 PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C + 163 67 90 88 95 # PROA-6-CYS-CB-CT2 PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C + 164 95 88 90 91 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 PROA-6-CYS-HB1-HA2 + 165 95 88 90 92 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 PROA-6-CYS-HB2-HA2 + 166 203 88 90 93 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S + 167 98 91 90 92 # PROA-6-CYS-HB1-HA2 PROA-6-CYS-CB-CT2 PROA-6-CYS-HB2-HA2 + 168 204 91 90 93 # PROA-6-CYS-HB1-HA2 PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S + 169 204 92 90 93 # PROA-6-CYS-HB2-HA2 PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S + 170 141 90 93 94 # PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S PROA-6-CYS-HG1-HS + 171 186 88 95 96 # PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C PROA-6-CYS-O-O + 172 146 88 95 97 # PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C PROA-7-GLY-N-NH1 + 173 188 96 95 97 # PROA-6-CYS-O-O PROA-6-CYS-C-C PROA-7-GLY-N-NH1 + 174 82 95 97 98 # PROA-6-CYS-C-C PROA-7-GLY-N-NH1 PROA-7-GLY-HN-H + 175 72 95 97 99 # PROA-6-CYS-C-C PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 + 176 84 98 97 99 # PROA-7-GLY-HN-H PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 + 177 156 97 99 100 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 PROA-7-GLY-HA1-HB2 + 178 156 97 99 101 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 PROA-7-GLY-HA2-HB2 + 179 155 97 99 102 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C + 180 111 100 99 101 # PROA-7-GLY-HA1-HB2 PROA-7-GLY-CA-CT2 PROA-7-GLY-HA2-HB2 + 181 110 100 99 102 # PROA-7-GLY-HA1-HB2 PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C + 182 110 101 99 102 # PROA-7-GLY-HA2-HB2 PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C + 183 187 99 102 103 # PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C PROA-7-GLY-O-O + 184 147 99 102 104 # PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C PROA-8-LYS-N-NH1 + 185 188 103 102 104 # PROA-7-GLY-O-O PROA-7-GLY-C-C PROA-8-LYS-N-NH1 + 186 82 102 104 105 # PROA-7-GLY-C-C PROA-8-LYS-N-NH1 PROA-8-LYS-HN-H + 187 64 102 104 106 # PROA-7-GLY-C-C PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 + 188 83 105 104 106 # PROA-8-LYS-HN-H PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 + 189 154 104 106 107 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 PROA-8-LYS-HA-HB1 + 190 151 104 106 108 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 + 191 148 104 106 124 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C + 192 107 107 106 108 # PROA-8-LYS-HA-HB1 PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 + 193 104 107 106 124 # PROA-8-LYS-HA-HB1 PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C + 194 67 108 106 124 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C + 195 95 106 108 109 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 PROA-8-LYS-HB1-HA2 + 196 95 106 108 110 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 PROA-8-LYS-HB2-HA2 + 197 69 106 108 111 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 + 198 98 109 108 110 # PROA-8-LYS-HB1-HA2 PROA-8-LYS-CB-CT2 PROA-8-LYS-HB2-HA2 + 199 96 109 108 111 # PROA-8-LYS-HB1-HA2 PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 + 200 96 110 108 111 # PROA-8-LYS-HB2-HA2 PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 + 201 96 108 111 112 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 PROA-8-LYS-HG1-HA2 + 202 96 108 111 113 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 PROA-8-LYS-HG2-HA2 + 203 70 108 111 114 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 + 204 98 112 111 113 # PROA-8-LYS-HG1-HA2 PROA-8-LYS-CG-CT2 PROA-8-LYS-HG2-HA2 + 205 96 112 111 114 # PROA-8-LYS-HG1-HA2 PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 + 206 96 113 111 114 # PROA-8-LYS-HG2-HA2 PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 + 207 96 111 114 115 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 PROA-8-LYS-HD1-HA2 + 208 96 111 114 116 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 PROA-8-LYS-HD2-HA2 + 209 70 111 114 117 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 + 210 98 115 114 116 # PROA-8-LYS-HD1-HA2 PROA-8-LYS-CD-CT2 PROA-8-LYS-HD2-HA2 + 211 96 115 114 117 # PROA-8-LYS-HD1-HA2 PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 + 212 96 116 114 117 # PROA-8-LYS-HD2-HA2 PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 + 213 96 114 117 118 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 PROA-8-LYS-HE1-HA2 + 214 96 114 117 119 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 PROA-8-LYS-HE2-HA2 + 215 161 114 117 120 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 + 216 98 118 117 119 # PROA-8-LYS-HE1-HA2 PROA-8-LYS-CE-CT2 PROA-8-LYS-HE2-HA2 + 217 162 118 117 120 # PROA-8-LYS-HE1-HA2 PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 + 218 162 119 117 120 # PROA-8-LYS-HE2-HA2 PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 + 219 116 117 120 121 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ1-HC + 220 116 117 120 122 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ2-HC + 221 116 117 120 123 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC + 222 117 121 120 122 # PROA-8-LYS-HZ1-HC PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ2-HC + 223 117 121 120 123 # PROA-8-LYS-HZ1-HC PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC + 224 117 122 120 123 # PROA-8-LYS-HZ2-HC PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC + 225 186 106 124 125 # PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C PROA-8-LYS-O-O + 226 146 106 124 126 # PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C PROA-9-GLU-N-NH1 + 227 188 125 124 126 # PROA-8-LYS-O-O PROA-8-LYS-C-C PROA-9-GLU-N-NH1 + 228 82 124 126 127 # PROA-8-LYS-C-C PROA-9-GLU-N-NH1 PROA-9-GLU-HN-H + 229 64 124 126 128 # PROA-8-LYS-C-C PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 + 230 83 127 126 128 # PROA-9-GLU-HN-H PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 + 231 154 126 128 129 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 PROA-9-GLU-HA-HB1 + 232 152 126 128 130 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A + 233 148 126 128 139 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C + 234 108 129 128 130 # PROA-9-GLU-HA-HB1 PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A + 235 104 129 128 139 # PROA-9-GLU-HA-HB1 PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C + 236 73 130 128 139 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C + 237 63 128 130 131 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A PROA-9-GLU-HB1-HA2 + 238 63 128 130 132 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A PROA-9-GLU-HB2-HA2 + 239 62 128 130 133 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 + 240 100 131 130 132 # PROA-9-GLU-HB1-HA2 PROA-9-GLU-CB-CT2A PROA-9-GLU-HB2-HA2 + 241 99 131 130 133 # PROA-9-GLU-HB1-HA2 PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 + 242 99 132 130 133 # PROA-9-GLU-HB2-HA2 PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 + 243 75 130 133 134 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 PROA-9-GLU-HG1-HA2 + 244 75 130 133 135 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 PROA-9-GLU-HG2-HA2 + 245 74 130 133 136 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC + 246 98 134 133 135 # PROA-9-GLU-HG1-HA2 PROA-9-GLU-CG-CT2 PROA-9-GLU-HG2-HA2 + 247 93 134 133 136 # PROA-9-GLU-HG1-HA2 PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC + 248 93 135 133 136 # PROA-9-GLU-HG2-HA2 PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC + 249 192 133 136 137 # PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC PROA-9-GLU-OE1-OC + 250 192 133 136 138 # PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC PROA-9-GLU-OE2-OC + 251 193 137 136 138 # PROA-9-GLU-OE1-OC PROA-9-GLU-CD-CC PROA-9-GLU-OE2-OC + 252 186 128 139 140 # PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C PROA-9-GLU-O-O + 253 146 128 139 141 # PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C PROA-10-GLY-N-NH1 + 254 188 140 139 141 # PROA-9-GLU-O-O PROA-9-GLU-C-C PROA-10-GLY-N-NH1 + 255 82 139 141 142 # PROA-9-GLU-C-C PROA-10-GLY-N-NH1 PROA-10-GLY-HN-H + 256 72 139 141 143 # PROA-9-GLU-C-C PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 + 257 84 142 141 143 # PROA-10-GLY-HN-H PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 + 258 156 141 143 144 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 PROA-10-GLY-HA1-HB2 + 259 156 141 143 145 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 PROA-10-GLY-HA2-HB2 + 260 155 141 143 146 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C + 261 111 144 143 145 # PROA-10-GLY-HA1-HB2 PROA-10-GLY-CA-CT2 PROA-10-GLY-HA2-HB2 + 262 110 144 143 146 # PROA-10-GLY-HA1-HB2 PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C + 263 110 145 143 146 # PROA-10-GLY-HA2-HB2 PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C + 264 187 143 146 147 # PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C PROA-10-GLY-O-O + 265 147 143 146 148 # PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C PROA-11-HSD-N-NH1 + 266 188 147 146 148 # PROA-10-GLY-O-O PROA-10-GLY-C-C PROA-11-HSD-N-NH1 + 267 82 146 148 149 # PROA-10-GLY-C-C PROA-11-HSD-N-NH1 PROA-11-HSD-HN-H + 268 64 146 148 150 # PROA-10-GLY-C-C PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 + 269 83 149 148 150 # PROA-11-HSD-HN-H PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 + 270 154 148 150 151 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 PROA-11-HSD-HA-HB1 + 271 151 148 150 152 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 + 272 148 148 150 163 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C + 273 107 151 150 152 # PROA-11-HSD-HA-HB1 PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 + 274 104 151 150 163 # PROA-11-HSD-HA-HB1 PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C + 275 67 152 150 163 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C + 276 95 150 152 153 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 PROA-11-HSD-HB1-HA2 + 277 95 150 152 154 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 PROA-11-HSD-HB2-HA2 + 278 61 150 152 157 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 + 279 98 153 152 154 # PROA-11-HSD-HB1-HA2 PROA-11-HSD-CB-CT2 PROA-11-HSD-HB2-HA2 + 280 94 153 152 157 # PROA-11-HSD-HB1-HA2 PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 + 281 94 154 152 157 # PROA-11-HSD-HB2-HA2 PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 + 282 87 156 155 157 # PROA-11-HSD-HD1-H PROA-11-HSD-ND1-NR1 PROA-11-HSD-CG-CPH1 + 283 88 156 155 158 # PROA-11-HSD-HD1-H PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 + 284 56 157 155 158 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 + 285 180 152 157 155 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 PROA-11-HSD-ND1-NR1 + 286 66 152 157 161 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 + 287 179 155 157 161 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 + 288 181 155 158 159 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 PROA-11-HSD-HE1-HR1 + 289 185 155 158 160 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 + 290 184 159 158 160 # PROA-11-HSD-HE1-HR1 PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 + 291 57 158 160 161 # PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 PROA-11-HSD-CD2-CPH1 + 292 182 157 161 160 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 PROA-11-HSD-NE2-NR2 + 293 140 157 161 162 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 PROA-11-HSD-HD2-HR3 + 294 183 160 161 162 # PROA-11-HSD-NE2-NR2 PROA-11-HSD-CD2-CPH1 PROA-11-HSD-HD2-HR3 + 295 186 150 163 164 # PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C PROA-11-HSD-O-O + 296 146 150 163 165 # PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C PROA-12-ILE-N-NH1 + 297 188 164 163 165 # PROA-11-HSD-O-O PROA-11-HSD-C-C PROA-12-ILE-N-NH1 + 298 82 163 165 166 # PROA-11-HSD-C-C PROA-12-ILE-N-NH1 PROA-12-ILE-HN-H + 299 64 163 165 167 # PROA-11-HSD-C-C PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 + 300 83 166 165 167 # PROA-12-ILE-HN-H PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 + 301 154 165 167 168 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 PROA-12-ILE-HA-HB1 + 302 150 165 167 169 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 + 303 148 165 167 182 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C + 304 106 168 167 169 # PROA-12-ILE-HA-HB1 PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 + 305 104 168 167 182 # PROA-12-ILE-HA-HB1 PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C + 306 58 169 167 182 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C + 307 89 167 169 170 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 PROA-12-ILE-HB-HA1 + 308 78 167 169 171 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 + 309 68 167 169 175 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 + 310 91 170 169 171 # PROA-12-ILE-HB-HA1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 + 311 90 170 169 175 # PROA-12-ILE-HB-HA1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 + 312 79 171 169 175 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 + 313 101 169 171 172 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG21-HA3 + 314 101 169 171 173 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG22-HA3 + 315 101 169 171 174 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 + 316 103 172 171 173 # PROA-12-ILE-HG21-HA3 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG22-HA3 + 317 103 172 171 174 # PROA-12-ILE-HG21-HA3 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 + 318 103 173 171 174 # PROA-12-ILE-HG22-HA3 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 + 319 95 169 175 176 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG11-HA2 + 320 95 169 175 177 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG12-HA2 + 321 81 169 175 178 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 + 322 98 176 175 177 # PROA-12-ILE-HG11-HA2 PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG12-HA2 + 323 97 176 175 178 # PROA-12-ILE-HG11-HA2 PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 + 324 97 177 175 178 # PROA-12-ILE-HG12-HA2 PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 + 325 102 175 178 179 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD1-HA3 + 326 102 175 178 180 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD2-HA3 + 327 102 175 178 181 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 + 328 103 179 178 180 # PROA-12-ILE-HD1-HA3 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD2-HA3 + 329 103 179 178 181 # PROA-12-ILE-HD1-HA3 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 + 330 103 180 178 181 # PROA-12-ILE-HD2-HA3 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 + 331 186 167 182 183 # PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C PROA-12-ILE-O-O + 332 146 167 182 184 # PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C PROA-13-ALA-N-NH1 + 333 188 183 182 184 # PROA-12-ILE-O-O PROA-12-ILE-C-C PROA-13-ALA-N-NH1 + 334 82 182 184 185 # PROA-12-ILE-C-C PROA-13-ALA-N-NH1 PROA-13-ALA-HN-H + 335 64 182 184 186 # PROA-12-ILE-C-C PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 + 336 83 185 184 186 # PROA-13-ALA-HN-H PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 + 337 154 184 186 187 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 PROA-13-ALA-HA-HB1 + 338 153 184 186 188 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 + 339 148 184 186 192 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C + 340 109 187 186 188 # PROA-13-ALA-HA-HB1 PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 + 341 104 187 186 192 # PROA-13-ALA-HA-HB1 PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C + 342 76 188 186 192 # PROA-13-ALA-CB-CT3 PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C + 343 101 186 188 189 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB1-HA3 + 344 101 186 188 190 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB2-HA3 + 345 101 186 188 191 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 + 346 103 189 188 190 # PROA-13-ALA-HB1-HA3 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB2-HA3 + 347 103 189 188 191 # PROA-13-ALA-HB1-HA3 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 + 348 103 190 188 191 # PROA-13-ALA-HB2-HA3 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 + 349 186 186 192 193 # PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C PROA-13-ALA-O-O + 350 146 186 192 194 # PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C PROA-14-ARG-N-NH1 + 351 188 193 192 194 # PROA-13-ALA-O-O PROA-13-ALA-C-C PROA-14-ARG-N-NH1 + 352 82 192 194 195 # PROA-13-ALA-C-C PROA-14-ARG-N-NH1 PROA-14-ARG-HN-H + 353 64 192 194 196 # PROA-13-ALA-C-C PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 + 354 83 195 194 196 # PROA-14-ARG-HN-H PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 + 355 154 194 196 197 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 PROA-14-ARG-HA-HB1 + 356 151 194 196 198 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 + 357 148 194 196 216 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C + 358 107 197 196 198 # PROA-14-ARG-HA-HB1 PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 + 359 104 197 196 216 # PROA-14-ARG-HA-HB1 PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C + 360 67 198 196 216 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C + 361 95 196 198 199 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 PROA-14-ARG-HB1-HA2 + 362 95 196 198 200 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 PROA-14-ARG-HB2-HA2 + 363 69 196 198 201 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 + 364 98 199 198 200 # PROA-14-ARG-HB1-HA2 PROA-14-ARG-CB-CT2 PROA-14-ARG-HB2-HA2 + 365 96 199 198 201 # PROA-14-ARG-HB1-HA2 PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 + 366 96 200 198 201 # PROA-14-ARG-HB2-HA2 PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 + 367 96 198 201 202 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 PROA-14-ARG-HG1-HA2 + 368 96 198 201 203 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 PROA-14-ARG-HG2-HA2 + 369 70 198 201 204 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 + 370 98 202 201 203 # PROA-14-ARG-HG1-HA2 PROA-14-ARG-CG-CT2 PROA-14-ARG-HG2-HA2 + 371 96 202 201 204 # PROA-14-ARG-HG1-HA2 PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 + 372 96 203 201 204 # PROA-14-ARG-HG2-HA2 PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 + 373 96 201 204 205 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 PROA-14-ARG-HD1-HA2 + 374 96 201 204 206 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 PROA-14-ARG-HD2-HA2 + 375 144 201 204 207 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 + 376 98 205 204 206 # PROA-14-ARG-HD1-HA2 PROA-14-ARG-CD-CT2 PROA-14-ARG-HD2-HA2 + 377 145 205 204 207 # PROA-14-ARG-HD1-HA2 PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 + 378 145 206 204 207 # PROA-14-ARG-HD2-HA2 PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 + 379 113 204 207 208 # PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 PROA-14-ARG-HE-HC + 380 71 204 207 209 # PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C + 381 112 208 207 209 # PROA-14-ARG-HE-HC PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C + 382 143 207 209 210 # PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 + 383 143 207 209 213 # PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 + 384 143 210 209 213 # PROA-14-ARG-NH1-NC2 PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 + 385 112 209 210 211 # PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH11-HC + 386 112 209 210 212 # PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH12-HC + 387 114 211 210 212 # PROA-14-ARG-HH11-HC PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH12-HC + 388 112 209 213 214 # PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH21-HC + 389 112 209 213 215 # PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH22-HC + 390 114 214 213 215 # PROA-14-ARG-HH21-HC PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH22-HC + 391 186 196 216 217 # PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C PROA-14-ARG-O-O + 392 146 196 216 218 # PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C PROA-15-ASN-N-NH1 + 393 188 217 216 218 # PROA-14-ARG-O-O PROA-14-ARG-C-C PROA-15-ASN-N-NH1 + 394 82 216 218 219 # PROA-14-ARG-C-C PROA-15-ASN-N-NH1 PROA-15-ASN-HN-H + 395 64 216 218 220 # PROA-14-ARG-C-C PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 + 396 83 219 218 220 # PROA-15-ASN-HN-H PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 + 397 154 218 220 221 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 PROA-15-ASN-HA-HB1 + 398 151 218 220 222 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 + 399 148 218 220 230 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C + 400 107 221 220 222 # PROA-15-ASN-HA-HB1 PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 + 401 104 221 220 230 # PROA-15-ASN-HA-HB1 PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C + 402 67 222 220 230 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C + 403 95 220 222 223 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 PROA-15-ASN-HB1-HA2 + 404 95 220 222 224 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 PROA-15-ASN-HB2-HA2 + 405 60 220 222 225 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC + 406 98 223 222 224 # PROA-15-ASN-HB1-HA2 PROA-15-ASN-CB-CT2 PROA-15-ASN-HB2-HA2 + 407 93 223 222 225 # PROA-15-ASN-HB1-HA2 PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC + 408 93 224 222 225 # PROA-15-ASN-HB2-HA2 PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC + 409 189 222 225 226 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC PROA-15-ASN-OD1-O + 410 157 222 225 227 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 + 411 190 226 225 227 # PROA-15-ASN-OD1-O PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 + 412 85 225 227 228 # PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD21-H + 413 85 225 227 229 # PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD22-H + 414 86 228 227 229 # PROA-15-ASN-HD21-H PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD22-H + 415 186 220 230 231 # PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C PROA-15-ASN-O-O + 416 146 220 230 232 # PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C PROA-16-CYS-N-NH1 + 417 188 231 230 232 # PROA-15-ASN-O-O PROA-15-ASN-C-C PROA-16-CYS-N-NH1 + 418 82 230 232 233 # PROA-15-ASN-C-C PROA-16-CYS-N-NH1 PROA-16-CYS-HN-H + 419 64 230 232 234 # PROA-15-ASN-C-C PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 + 420 83 233 232 234 # PROA-16-CYS-HN-H PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 + 421 154 232 234 235 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 PROA-16-CYS-HA-HB1 + 422 151 232 234 236 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 + 423 148 232 234 241 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C + 424 107 235 234 236 # PROA-16-CYS-HA-HB1 PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 + 425 104 235 234 241 # PROA-16-CYS-HA-HB1 PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C + 426 67 236 234 241 # PROA-16-CYS-CB-CT2 PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C + 427 95 234 236 237 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 PROA-16-CYS-HB1-HA2 + 428 95 234 236 238 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 PROA-16-CYS-HB2-HA2 + 429 203 234 236 239 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S + 430 98 237 236 238 # PROA-16-CYS-HB1-HA2 PROA-16-CYS-CB-CT2 PROA-16-CYS-HB2-HA2 + 431 204 237 236 239 # PROA-16-CYS-HB1-HA2 PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S + 432 204 238 236 239 # PROA-16-CYS-HB2-HA2 PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S + 433 141 236 239 240 # PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S PROA-16-CYS-HG1-HS + 434 186 234 241 242 # PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C PROA-16-CYS-O-O + 435 146 234 241 243 # PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C PROA-17-ARG-N-NH1 + 436 188 242 241 243 # PROA-16-CYS-O-O PROA-16-CYS-C-C PROA-17-ARG-N-NH1 + 437 82 241 243 244 # PROA-16-CYS-C-C PROA-17-ARG-N-NH1 PROA-17-ARG-HN-H + 438 64 241 243 245 # PROA-16-CYS-C-C PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 + 439 83 244 243 245 # PROA-17-ARG-HN-H PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 + 440 154 243 245 246 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 PROA-17-ARG-HA-HB1 + 441 151 243 245 247 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 + 442 148 243 245 265 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C + 443 107 246 245 247 # PROA-17-ARG-HA-HB1 PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 + 444 104 246 245 265 # PROA-17-ARG-HA-HB1 PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C + 445 67 247 245 265 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C + 446 95 245 247 248 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 PROA-17-ARG-HB1-HA2 + 447 95 245 247 249 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 PROA-17-ARG-HB2-HA2 + 448 69 245 247 250 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 + 449 98 248 247 249 # PROA-17-ARG-HB1-HA2 PROA-17-ARG-CB-CT2 PROA-17-ARG-HB2-HA2 + 450 96 248 247 250 # PROA-17-ARG-HB1-HA2 PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 + 451 96 249 247 250 # PROA-17-ARG-HB2-HA2 PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 + 452 96 247 250 251 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 PROA-17-ARG-HG1-HA2 + 453 96 247 250 252 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 PROA-17-ARG-HG2-HA2 + 454 70 247 250 253 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 + 455 98 251 250 252 # PROA-17-ARG-HG1-HA2 PROA-17-ARG-CG-CT2 PROA-17-ARG-HG2-HA2 + 456 96 251 250 253 # PROA-17-ARG-HG1-HA2 PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 + 457 96 252 250 253 # PROA-17-ARG-HG2-HA2 PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 + 458 96 250 253 254 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 PROA-17-ARG-HD1-HA2 + 459 96 250 253 255 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 PROA-17-ARG-HD2-HA2 + 460 144 250 253 256 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 + 461 98 254 253 255 # PROA-17-ARG-HD1-HA2 PROA-17-ARG-CD-CT2 PROA-17-ARG-HD2-HA2 + 462 145 254 253 256 # PROA-17-ARG-HD1-HA2 PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 + 463 145 255 253 256 # PROA-17-ARG-HD2-HA2 PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 + 464 113 253 256 257 # PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 PROA-17-ARG-HE-HC + 465 71 253 256 258 # PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C + 466 112 257 256 258 # PROA-17-ARG-HE-HC PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C + 467 143 256 258 259 # PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 + 468 143 256 258 262 # PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 + 469 143 259 258 262 # PROA-17-ARG-NH1-NC2 PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 + 470 112 258 259 260 # PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH11-HC + 471 112 258 259 261 # PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH12-HC + 472 114 260 259 261 # PROA-17-ARG-HH11-HC PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH12-HC + 473 112 258 262 263 # PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH21-HC + 474 112 258 262 264 # PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH22-HC + 475 114 263 262 264 # PROA-17-ARG-HH21-HC PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH22-HC + 476 186 245 265 266 # PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C PROA-17-ARG-O-O + 477 146 245 265 267 # PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C PROA-18-ALA-N-NH1 + 478 188 266 265 267 # PROA-17-ARG-O-O PROA-17-ARG-C-C PROA-18-ALA-N-NH1 + 479 82 265 267 268 # PROA-17-ARG-C-C PROA-18-ALA-N-NH1 PROA-18-ALA-HN-H + 480 64 265 267 269 # PROA-17-ARG-C-C PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 + 481 83 268 267 269 # PROA-18-ALA-HN-H PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 + 482 154 267 269 270 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 PROA-18-ALA-HA-HB1 + 483 153 267 269 271 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 + 484 149 267 269 275 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC + 485 109 270 269 271 # PROA-18-ALA-HA-HB1 PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 + 486 105 270 269 275 # PROA-18-ALA-HA-HB1 PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC + 487 77 271 269 275 # PROA-18-ALA-CB-CT3 PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC + 488 101 269 271 272 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB1-HA3 + 489 101 269 271 273 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB2-HA3 + 490 101 269 271 274 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 + 491 103 272 271 273 # PROA-18-ALA-HB1-HA3 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB2-HA3 + 492 103 272 271 274 # PROA-18-ALA-HB1-HA3 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 + 493 103 273 271 274 # PROA-18-ALA-HB2-HA3 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 + 494 191 269 275 276 # PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC PROA-18-ALA-OT1-OC + 495 191 269 275 277 # PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC PROA-18-ALA-OT2-OC + 496 193 276 275 277 # PROA-18-ALA-OT1-OC PROA-18-ALA-C-CC PROA-18-ALA-OT2-OC + 497 123 278 279 280 # DNAA-1-ADE-H5T-HN5 DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B + 498 138 279 280 281 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5'-HN8 + 499 138 279 280 282 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5''-HN8 + 500 45 279 280 283 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 + 501 136 281 280 282 # DNAA-1-ADE-H5'-HN8 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5''-HN8 + 502 135 281 280 283 # DNAA-1-ADE-H5'-HN8 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 + 503 135 282 280 283 # DNAA-1-ADE-H5''-HN8 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 + 504 126 280 283 284 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-H4'-HN7 + 505 199 280 283 285 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 + 506 41 280 283 305 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 + 507 129 284 283 285 # DNAA-1-ADE-H4'-HN7 DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 + 508 124 284 283 305 # DNAA-1-ADE-H4'-HN7 DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 + 509 43 285 283 305 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 + 510 47 283 285 286 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B + 511 132 285 286 287 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-H1'-HN7 + 512 201 285 286 288 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 + 513 200 285 286 302 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 + 514 130 287 286 288 # DNAA-1-ADE-H1'-HN7 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 + 515 52 287 286 302 # DNAA-1-ADE-H1'-HN7 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 + 516 53 288 286 302 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 + 517 23 286 288 291 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 + 518 35 286 288 297 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 + 519 22 291 288 297 # DNAA-1-ADE-C8-CN4 DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 + 520 33 290 289 297 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C4-CN5 + 521 12 290 289 298 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 + 522 11 297 289 298 # DNAA-1-ADE-C4-CN5 DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 + 523 27 289 290 291 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C8-CN4 + 524 168 288 291 290 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 DNAA-1-ADE-N7-NN4 + 525 167 288 291 292 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 DNAA-1-ADE-H8-HN3 + 526 178 290 291 292 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C8-CN4 DNAA-1-ADE-H8-HN3 + 527 15 294 293 298 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C6-CN2 + 528 121 293 294 295 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C2-CN4 DNAA-1-ADE-H2-HN3 + 529 177 293 294 296 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A + 530 121 295 294 296 # DNAA-1-ADE-H2-HN3 DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A + 531 26 294 296 297 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A DNAA-1-ADE-C4-CN5 + 532 31 288 297 289 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 DNAA-1-ADE-C5-CN5 + 533 169 288 297 296 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 DNAA-1-ADE-N3-NN3A + 534 32 289 297 296 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C4-CN5 DNAA-1-ADE-N3-NN3A + 535 30 289 298 293 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N1-NN3A + 536 29 289 298 299 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 + 537 176 293 298 299 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 + 538 13 298 299 300 # DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H61-HN1 + 539 13 298 299 301 # DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H62-HN1 + 540 118 300 299 301 # DNAA-1-ADE-H61-HN1 DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H62-HN1 + 541 49 286 302 303 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2''-HN8 + 542 49 286 302 304 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2'-HN8 + 543 48 286 302 305 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 + 544 134 303 302 304 # DNAA-1-ADE-H2''-HN8 DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2'-HN8 + 545 133 303 302 305 # DNAA-1-ADE-H2''-HN8 DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 + 546 133 304 302 305 # DNAA-1-ADE-H2'-HN8 DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 + 547 50 283 305 302 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-C2'-CN8 + 548 124 283 305 306 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-H3'-HN7 + 549 42 283 305 307 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 + 550 125 302 305 306 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-H3'-HN7 + 551 51 302 305 307 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 + 552 127 306 305 307 # DNAA-1-ADE-H3'-HN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 + 553 46 305 307 308 # DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 + 554 195 307 308 309 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 DNAA-2-CYT-O1P-ON3 + 555 195 307 308 310 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 DNAA-2-CYT-O2P-ON3 + 556 194 307 308 311 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 + 557 196 309 308 310 # DNAA-2-CYT-O1P-ON3 DNAA-2-CYT-P-P2 DNAA-2-CYT-O2P-ON3 + 558 195 309 308 311 # DNAA-2-CYT-O1P-ON3 DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 + 559 195 310 308 311 # DNAA-2-CYT-O2P-ON3 DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 + 560 55 308 311 312 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B + 561 137 311 312 313 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5'-HN8 + 562 137 311 312 314 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5''-HN8 + 563 44 311 312 315 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 + 564 136 313 312 314 # DNAA-2-CYT-H5'-HN8 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5''-HN8 + 565 135 313 312 315 # DNAA-2-CYT-H5'-HN8 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 + 566 135 314 312 315 # DNAA-2-CYT-H5''-HN8 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 + 567 126 312 315 316 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-H4'-HN7 + 568 199 312 315 317 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 + 569 41 312 315 335 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 + 570 129 316 315 317 # DNAA-2-CYT-H4'-HN7 DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 + 571 124 316 315 335 # DNAA-2-CYT-H4'-HN7 DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 + 572 43 317 315 335 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 + 573 47 315 317 318 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B + 574 132 317 318 319 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-H1'-HN7 + 575 201 317 318 320 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 + 576 200 317 318 332 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 + 577 130 319 318 320 # DNAA-2-CYT-H1'-HN7 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 + 578 52 319 318 332 # DNAA-2-CYT-H1'-HN7 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 + 579 53 320 318 332 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 + 580 21 318 320 321 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 + 581 5 318 320 325 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 + 582 4 321 320 325 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 + 583 119 320 321 322 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 DNAA-2-CYT-H6-HN3 + 584 20 320 321 323 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 + 585 19 322 321 323 # DNAA-2-CYT-H6-HN3 DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 + 586 19 321 323 324 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 DNAA-2-CYT-H5-HN3 + 587 9 321 323 328 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 + 588 10 324 323 328 # DNAA-2-CYT-H5-HN3 DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 + 589 166 320 325 326 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 DNAA-2-CYT-O2-ON1C + 590 165 320 325 327 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 + 591 174 326 325 327 # DNAA-2-CYT-O2-ON1C DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 + 592 8 325 327 328 # DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 DNAA-2-CYT-C4-CN2 + 593 18 323 328 327 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N3-NN3 + 594 17 323 328 329 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 + 595 175 327 328 329 # DNAA-2-CYT-N3-NN3 DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 + 596 13 328 329 330 # DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H41-HN1 + 597 13 328 329 331 # DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H42-HN1 + 598 118 330 329 331 # DNAA-2-CYT-H41-HN1 DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H42-HN1 + 599 49 318 332 333 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2''-HN8 + 600 49 318 332 334 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2'-HN8 + 601 48 318 332 335 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 + 602 134 333 332 334 # DNAA-2-CYT-H2''-HN8 DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2'-HN8 + 603 133 333 332 335 # DNAA-2-CYT-H2''-HN8 DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 + 604 133 334 332 335 # DNAA-2-CYT-H2'-HN8 DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 + 605 50 315 335 332 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-C2'-CN8 + 606 124 315 335 336 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-H3'-HN7 + 607 42 315 335 337 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 + 608 125 332 335 336 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-H3'-HN7 + 609 51 332 335 337 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 + 610 127 336 335 337 # DNAA-2-CYT-H3'-HN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 + 611 46 335 337 338 # DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 + 612 195 337 338 339 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 DNAA-3-GUA-O1P-ON3 + 613 195 337 338 340 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 DNAA-3-GUA-O2P-ON3 + 614 194 337 338 341 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 + 615 196 339 338 340 # DNAA-3-GUA-O1P-ON3 DNAA-3-GUA-P-P2 DNAA-3-GUA-O2P-ON3 + 616 195 339 338 341 # DNAA-3-GUA-O1P-ON3 DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 + 617 195 340 338 341 # DNAA-3-GUA-O2P-ON3 DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 + 618 55 338 341 342 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B + 619 137 341 342 343 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5'-HN8 + 620 137 341 342 344 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5''-HN8 + 621 44 341 342 345 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 + 622 136 343 342 344 # DNAA-3-GUA-H5'-HN8 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5''-HN8 + 623 135 343 342 345 # DNAA-3-GUA-H5'-HN8 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 + 624 135 344 342 345 # DNAA-3-GUA-H5''-HN8 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 + 625 126 342 345 346 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-H4'-HN7 + 626 199 342 345 347 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 + 627 41 342 345 368 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 + 628 129 346 345 347 # DNAA-3-GUA-H4'-HN7 DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 + 629 124 346 345 368 # DNAA-3-GUA-H4'-HN7 DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 + 630 43 347 345 368 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 + 631 47 345 347 348 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B + 632 132 347 348 349 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-H1'-HN7 + 633 202 347 348 350 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B + 634 200 347 348 365 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 + 635 131 349 348 350 # DNAA-3-GUA-H1'-HN7 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B + 636 52 349 348 365 # DNAA-3-GUA-H1'-HN7 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 + 637 54 350 348 365 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 + 638 36 348 350 351 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 + 639 25 348 350 363 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 + 640 24 351 350 363 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 + 641 171 350 351 355 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N3-NN3G + 642 39 350 351 361 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G + 643 40 355 351 361 # DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G + 644 118 353 352 354 # DNAA-3-GUA-H21-HN1 DNAA-3-GUA-N2-NN1 DNAA-3-GUA-H22-HN1 + 645 13 353 352 356 # DNAA-3-GUA-H21-HN1 DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 + 646 13 354 352 356 # DNAA-3-GUA-H22-HN1 DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 + 647 16 351 355 356 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C2-CN2 + 648 164 352 356 355 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N3-NN3G + 649 163 352 356 357 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G + 650 173 355 356 357 # DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G + 651 14 356 357 358 # DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G DNAA-3-GUA-H1-HN2 + 652 6 356 357 359 # DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 + 653 7 358 357 359 # DNAA-3-GUA-H1-HN2 DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 + 654 172 357 359 360 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 DNAA-3-GUA-O6-ON1 + 655 37 357 359 361 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G + 656 38 360 359 361 # DNAA-3-GUA-O6-ON1 DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G + 657 2 351 361 359 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G DNAA-3-GUA-C6-CN1 + 658 34 351 361 362 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 + 659 3 359 361 362 # DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 + 660 28 361 362 363 # DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 DNAA-3-GUA-C8-CN4 + 661 170 350 363 362 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 DNAA-3-GUA-N7-NN4 + 662 120 350 363 364 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 DNAA-3-GUA-H8-HN3 + 663 178 362 363 364 # DNAA-3-GUA-N7-NN4 DNAA-3-GUA-C8-CN4 DNAA-3-GUA-H8-HN3 + 664 49 348 365 366 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2''-HN8 + 665 49 348 365 367 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2'-HN8 + 666 48 348 365 368 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 + 667 134 366 365 367 # DNAA-3-GUA-H2''-HN8 DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2'-HN8 + 668 133 366 365 368 # DNAA-3-GUA-H2''-HN8 DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 + 669 133 367 365 368 # DNAA-3-GUA-H2'-HN8 DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 + 670 50 345 368 365 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-C2'-CN8 + 671 124 345 368 369 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-H3'-HN7 + 672 42 345 368 370 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 + 673 125 365 368 369 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-H3'-HN7 + 674 51 365 368 370 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 + 675 127 369 368 370 # DNAA-3-GUA-H3'-HN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 + 676 46 368 370 371 # DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 + 677 195 370 371 372 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 DNAA-4-CYT-O1P-ON3 + 678 195 370 371 373 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 DNAA-4-CYT-O2P-ON3 + 679 194 370 371 374 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 + 680 196 372 371 373 # DNAA-4-CYT-O1P-ON3 DNAA-4-CYT-P-P2 DNAA-4-CYT-O2P-ON3 + 681 195 372 371 374 # DNAA-4-CYT-O1P-ON3 DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 + 682 195 373 371 374 # DNAA-4-CYT-O2P-ON3 DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 + 683 55 371 374 375 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B + 684 137 374 375 376 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5'-HN8 + 685 137 374 375 377 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5''-HN8 + 686 44 374 375 378 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 + 687 136 376 375 377 # DNAA-4-CYT-H5'-HN8 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5''-HN8 + 688 135 376 375 378 # DNAA-4-CYT-H5'-HN8 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 + 689 135 377 375 378 # DNAA-4-CYT-H5''-HN8 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 + 690 126 375 378 379 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-H4'-HN7 + 691 199 375 378 380 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 + 692 41 375 378 398 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 + 693 129 379 378 380 # DNAA-4-CYT-H4'-HN7 DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 + 694 124 379 378 398 # DNAA-4-CYT-H4'-HN7 DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 + 695 43 380 378 398 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 + 696 47 378 380 381 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B + 697 132 380 381 382 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-H1'-HN7 + 698 201 380 381 383 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 + 699 200 380 381 395 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 + 700 130 382 381 383 # DNAA-4-CYT-H1'-HN7 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 + 701 52 382 381 395 # DNAA-4-CYT-H1'-HN7 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 + 702 53 383 381 395 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 + 703 21 381 383 384 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 + 704 5 381 383 388 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 + 705 4 384 383 388 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 + 706 119 383 384 385 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 DNAA-4-CYT-H6-HN3 + 707 20 383 384 386 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 + 708 19 385 384 386 # DNAA-4-CYT-H6-HN3 DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 + 709 19 384 386 387 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 DNAA-4-CYT-H5-HN3 + 710 9 384 386 391 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 + 711 10 387 386 391 # DNAA-4-CYT-H5-HN3 DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 + 712 166 383 388 389 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 DNAA-4-CYT-O2-ON1C + 713 165 383 388 390 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 + 714 174 389 388 390 # DNAA-4-CYT-O2-ON1C DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 + 715 8 388 390 391 # DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 DNAA-4-CYT-C4-CN2 + 716 18 386 391 390 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N3-NN3 + 717 17 386 391 392 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 + 718 175 390 391 392 # DNAA-4-CYT-N3-NN3 DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 + 719 13 391 392 393 # DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H41-HN1 + 720 13 391 392 394 # DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H42-HN1 + 721 118 393 392 394 # DNAA-4-CYT-H41-HN1 DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H42-HN1 + 722 49 381 395 396 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2''-HN8 + 723 49 381 395 397 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2'-HN8 + 724 48 381 395 398 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 + 725 134 396 395 397 # DNAA-4-CYT-H2''-HN8 DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2'-HN8 + 726 133 396 395 398 # DNAA-4-CYT-H2''-HN8 DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 + 727 133 397 395 398 # DNAA-4-CYT-H2'-HN8 DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 + 728 50 378 398 395 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-C2'-CN8 + 729 124 378 398 399 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-H3'-HN7 + 730 42 378 398 400 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 + 731 125 395 398 399 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-H3'-HN7 + 732 51 395 398 400 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 + 733 127 399 398 400 # DNAA-4-CYT-H3'-HN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 + 734 46 398 400 401 # DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 + 735 195 400 401 402 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 DNAA-5-CYT-O1P-ON3 + 736 195 400 401 403 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 DNAA-5-CYT-O2P-ON3 + 737 194 400 401 404 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 + 738 196 402 401 403 # DNAA-5-CYT-O1P-ON3 DNAA-5-CYT-P-P2 DNAA-5-CYT-O2P-ON3 + 739 195 402 401 404 # DNAA-5-CYT-O1P-ON3 DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 + 740 195 403 401 404 # DNAA-5-CYT-O2P-ON3 DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 + 741 55 401 404 405 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B + 742 137 404 405 406 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5'-HN8 + 743 137 404 405 407 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5''-HN8 + 744 44 404 405 408 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 + 745 136 406 405 407 # DNAA-5-CYT-H5'-HN8 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5''-HN8 + 746 135 406 405 408 # DNAA-5-CYT-H5'-HN8 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 + 747 135 407 405 408 # DNAA-5-CYT-H5''-HN8 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 + 748 126 405 408 409 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-H4'-HN7 + 749 199 405 408 410 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 + 750 41 405 408 428 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 + 751 129 409 408 410 # DNAA-5-CYT-H4'-HN7 DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 + 752 124 409 408 428 # DNAA-5-CYT-H4'-HN7 DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 + 753 43 410 408 428 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 + 754 47 408 410 411 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B + 755 132 410 411 412 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-H1'-HN7 + 756 201 410 411 413 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 + 757 200 410 411 425 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 + 758 130 412 411 413 # DNAA-5-CYT-H1'-HN7 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 + 759 52 412 411 425 # DNAA-5-CYT-H1'-HN7 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 + 760 53 413 411 425 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 + 761 21 411 413 414 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 + 762 5 411 413 418 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 + 763 4 414 413 418 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 + 764 119 413 414 415 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 DNAA-5-CYT-H6-HN3 + 765 20 413 414 416 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 + 766 19 415 414 416 # DNAA-5-CYT-H6-HN3 DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 + 767 19 414 416 417 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 DNAA-5-CYT-H5-HN3 + 768 9 414 416 421 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 + 769 10 417 416 421 # DNAA-5-CYT-H5-HN3 DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 + 770 166 413 418 419 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 DNAA-5-CYT-O2-ON1C + 771 165 413 418 420 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 + 772 174 419 418 420 # DNAA-5-CYT-O2-ON1C DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 + 773 8 418 420 421 # DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 DNAA-5-CYT-C4-CN2 + 774 18 416 421 420 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N3-NN3 + 775 17 416 421 422 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 + 776 175 420 421 422 # DNAA-5-CYT-N3-NN3 DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 + 777 13 421 422 423 # DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H41-HN1 + 778 13 421 422 424 # DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H42-HN1 + 779 118 423 422 424 # DNAA-5-CYT-H41-HN1 DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H42-HN1 + 780 49 411 425 426 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2''-HN8 + 781 49 411 425 427 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2'-HN8 + 782 48 411 425 428 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 + 783 134 426 425 427 # DNAA-5-CYT-H2''-HN8 DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2'-HN8 + 784 133 426 425 428 # DNAA-5-CYT-H2''-HN8 DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 + 785 133 427 425 428 # DNAA-5-CYT-H2'-HN8 DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 + 786 50 408 428 425 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-C2'-CN8 + 787 124 408 428 429 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-H3'-HN7 + 788 197 408 428 430 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 + 789 125 425 428 429 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-H3'-HN7 + 790 198 425 428 430 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 + 791 128 429 428 430 # DNAA-5-CYT-H3'-HN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 + 792 122 428 430 431 # DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 DNAA-5-CYT-H3T-HN5 + 793 142 433 432 434 # SOLV-1-TIP3-H1-HT SOLV-1-TIP3-OH2-OT SOLV-1-TIP3-H2-HT + 794 142 436 435 437 # SOLV-2-TIP3-H1-HT SOLV-2-TIP3-OH2-OT SOLV-2-TIP3-H2-HT + 795 142 439 438 440 # SOLV-3-TIP3-H1-HT SOLV-3-TIP3-OH2-OT SOLV-3-TIP3-H2-HT + 796 142 442 441 443 # SOLV-4-TIP3-H1-HT SOLV-4-TIP3-OH2-OT SOLV-4-TIP3-H2-HT + 797 142 445 444 446 # SOLV-5-TIP3-H1-HT SOLV-5-TIP3-OH2-OT SOLV-5-TIP3-H2-HT + 798 142 448 447 449 # SOLV-6-TIP3-H1-HT SOLV-6-TIP3-OH2-OT SOLV-6-TIP3-H2-HT + 799 142 451 450 452 # SOLV-7-TIP3-H1-HT SOLV-7-TIP3-OH2-OT SOLV-7-TIP3-H2-HT + 800 142 454 453 455 # SOLV-8-TIP3-H1-HT SOLV-8-TIP3-OH2-OT SOLV-8-TIP3-H2-HT + 801 142 457 456 458 # SOLV-9-TIP3-H1-HT SOLV-9-TIP3-OH2-OT SOLV-9-TIP3-H2-HT + 802 142 460 459 461 # SOLV-10-TIP3-H1-HT SOLV-10-TIP3-OH2-OT SOLV-10-TIP3-H2-HT + 803 142 463 462 464 # SOLV-11-TIP3-H1-HT SOLV-11-TIP3-OH2-OT SOLV-11-TIP3-H2-HT + 804 142 466 465 467 # SOLV-12-TIP3-H1-HT SOLV-12-TIP3-OH2-OT SOLV-12-TIP3-H2-HT + 805 142 469 468 470 # SOLV-13-TIP3-H1-HT SOLV-13-TIP3-OH2-OT SOLV-13-TIP3-H2-HT + 806 142 472 471 473 # SOLV-14-TIP3-H1-HT SOLV-14-TIP3-OH2-OT SOLV-14-TIP3-H2-HT + 807 142 475 474 476 # SOLV-15-TIP3-H1-HT SOLV-15-TIP3-OH2-OT SOLV-15-TIP3-H2-HT + 808 142 478 477 479 # SOLV-16-TIP3-H1-HT SOLV-16-TIP3-OH2-OT SOLV-16-TIP3-H2-HT + 809 142 481 480 482 # SOLV-17-TIP3-H1-HT SOLV-17-TIP3-OH2-OT SOLV-17-TIP3-H2-HT + 810 142 484 483 485 # SOLV-18-TIP3-H1-HT SOLV-18-TIP3-OH2-OT SOLV-18-TIP3-H2-HT + 811 142 487 486 488 # SOLV-19-TIP3-H1-HT SOLV-19-TIP3-OH2-OT SOLV-19-TIP3-H2-HT + 812 142 490 489 491 # SOLV-20-TIP3-H1-HT SOLV-20-TIP3-OH2-OT SOLV-20-TIP3-H2-HT + 813 142 493 492 494 # SOLV-21-TIP3-H1-HT SOLV-21-TIP3-OH2-OT SOLV-21-TIP3-H2-HT + 814 142 496 495 497 # SOLV-22-TIP3-H1-HT SOLV-22-TIP3-OH2-OT SOLV-22-TIP3-H2-HT + 815 142 499 498 500 # SOLV-23-TIP3-H1-HT SOLV-23-TIP3-OH2-OT SOLV-23-TIP3-H2-HT + 816 142 502 501 503 # SOLV-24-TIP3-H1-HT SOLV-24-TIP3-OH2-OT SOLV-24-TIP3-H2-HT + 817 142 505 504 506 # SOLV-25-TIP3-H1-HT SOLV-25-TIP3-OH2-OT SOLV-25-TIP3-H2-HT + 818 142 508 507 509 # SOLV-26-TIP3-H1-HT SOLV-26-TIP3-OH2-OT SOLV-26-TIP3-H2-HT + 819 142 511 510 512 # SOLV-27-TIP3-H1-HT SOLV-27-TIP3-OH2-OT SOLV-27-TIP3-H2-HT + 820 142 514 513 515 # SOLV-28-TIP3-H1-HT SOLV-28-TIP3-OH2-OT SOLV-28-TIP3-H2-HT + 821 142 517 516 518 # SOLV-29-TIP3-H1-HT SOLV-29-TIP3-OH2-OT SOLV-29-TIP3-H2-HT + 822 142 520 519 521 # SOLV-30-TIP3-H1-HT SOLV-30-TIP3-OH2-OT SOLV-30-TIP3-H2-HT + 823 142 523 522 524 # SOLV-31-TIP3-H1-HT SOLV-31-TIP3-OH2-OT SOLV-31-TIP3-H2-HT + 824 142 526 525 527 # SOLV-32-TIP3-H1-HT SOLV-32-TIP3-OH2-OT SOLV-32-TIP3-H2-HT + 825 142 529 528 530 # SOLV-33-TIP3-H1-HT SOLV-33-TIP3-OH2-OT SOLV-33-TIP3-H2-HT + 826 142 532 531 533 # SOLV-34-TIP3-H1-HT SOLV-34-TIP3-OH2-OT SOLV-34-TIP3-H2-HT + 827 142 535 534 536 # SOLV-35-TIP3-H1-HT SOLV-35-TIP3-OH2-OT SOLV-35-TIP3-H2-HT + 828 142 538 537 539 # SOLV-36-TIP3-H1-HT SOLV-36-TIP3-OH2-OT SOLV-36-TIP3-H2-HT + 829 142 541 540 542 # SOLV-37-TIP3-H1-HT SOLV-37-TIP3-OH2-OT SOLV-37-TIP3-H2-HT + 830 142 544 543 545 # SOLV-38-TIP3-H1-HT SOLV-38-TIP3-OH2-OT SOLV-38-TIP3-H2-HT + 831 142 547 546 548 # SOLV-39-TIP3-H1-HT SOLV-39-TIP3-OH2-OT SOLV-39-TIP3-H2-HT + 832 142 550 549 551 # SOLV-40-TIP3-H1-HT SOLV-40-TIP3-OH2-OT SOLV-40-TIP3-H2-HT + 833 142 553 552 554 # SOLV-41-TIP3-H1-HT SOLV-41-TIP3-OH2-OT SOLV-41-TIP3-H2-HT + 834 142 556 555 557 # SOLV-42-TIP3-H1-HT SOLV-42-TIP3-OH2-OT SOLV-42-TIP3-H2-HT + 835 142 559 558 560 # SOLV-43-TIP3-H1-HT SOLV-43-TIP3-OH2-OT SOLV-43-TIP3-H2-HT + 836 142 562 561 563 # SOLV-44-TIP3-H1-HT SOLV-44-TIP3-OH2-OT SOLV-44-TIP3-H2-HT + 837 142 565 564 566 # SOLV-45-TIP3-H1-HT SOLV-45-TIP3-OH2-OT SOLV-45-TIP3-H2-HT + 838 142 568 567 569 # SOLV-46-TIP3-H1-HT SOLV-46-TIP3-OH2-OT SOLV-46-TIP3-H2-HT + 839 142 571 570 572 # SOLV-47-TIP3-H1-HT SOLV-47-TIP3-OH2-OT SOLV-47-TIP3-H2-HT + 840 142 574 573 575 # SOLV-48-TIP3-H1-HT SOLV-48-TIP3-OH2-OT SOLV-48-TIP3-H2-HT + 841 142 577 576 578 # SOLV-49-TIP3-H1-HT SOLV-49-TIP3-OH2-OT SOLV-49-TIP3-H2-HT + 842 142 580 579 581 # SOLV-50-TIP3-H1-HT SOLV-50-TIP3-OH2-OT SOLV-50-TIP3-H2-HT + 843 142 583 582 584 # SOLV-51-TIP3-H1-HT SOLV-51-TIP3-OH2-OT SOLV-51-TIP3-H2-HT + 844 142 586 585 587 # SOLV-52-TIP3-H1-HT SOLV-52-TIP3-OH2-OT SOLV-52-TIP3-H2-HT + 845 142 589 588 590 # SOLV-53-TIP3-H1-HT SOLV-53-TIP3-OH2-OT SOLV-53-TIP3-H2-HT + 846 142 592 591 593 # SOLV-54-TIP3-H1-HT SOLV-54-TIP3-OH2-OT SOLV-54-TIP3-H2-HT + 847 142 595 594 596 # SOLV-55-TIP3-H1-HT SOLV-55-TIP3-OH2-OT SOLV-55-TIP3-H2-HT + 848 142 598 597 599 # SOLV-56-TIP3-H1-HT SOLV-56-TIP3-OH2-OT SOLV-56-TIP3-H2-HT + 849 142 601 600 602 # SOLV-57-TIP3-H1-HT SOLV-57-TIP3-OH2-OT SOLV-57-TIP3-H2-HT + 850 142 604 603 605 # SOLV-58-TIP3-H1-HT SOLV-58-TIP3-OH2-OT SOLV-58-TIP3-H2-HT + 851 142 607 606 608 # SOLV-59-TIP3-H1-HT SOLV-59-TIP3-OH2-OT SOLV-59-TIP3-H2-HT + 852 142 610 609 611 # SOLV-60-TIP3-H1-HT SOLV-60-TIP3-OH2-OT SOLV-60-TIP3-H2-HT + 853 142 613 612 614 # SOLV-61-TIP3-H1-HT SOLV-61-TIP3-OH2-OT SOLV-61-TIP3-H2-HT + 854 142 616 615 617 # SOLV-62-TIP3-H1-HT SOLV-62-TIP3-OH2-OT SOLV-62-TIP3-H2-HT + 855 142 619 618 620 # SOLV-63-TIP3-H1-HT SOLV-63-TIP3-OH2-OT SOLV-63-TIP3-H2-HT + 856 142 622 621 623 # SOLV-64-TIP3-H1-HT SOLV-64-TIP3-OH2-OT SOLV-64-TIP3-H2-HT + 857 142 625 624 626 # SOLV-65-TIP3-H1-HT SOLV-65-TIP3-OH2-OT SOLV-65-TIP3-H2-HT + 858 142 628 627 629 # SOLV-66-TIP3-H1-HT SOLV-66-TIP3-OH2-OT SOLV-66-TIP3-H2-HT + 859 142 631 630 632 # SOLV-67-TIP3-H1-HT SOLV-67-TIP3-OH2-OT SOLV-67-TIP3-H2-HT + 860 142 634 633 635 # SOLV-68-TIP3-H1-HT SOLV-68-TIP3-OH2-OT SOLV-68-TIP3-H2-HT + 861 142 637 636 638 # SOLV-69-TIP3-H1-HT SOLV-69-TIP3-OH2-OT SOLV-69-TIP3-H2-HT + 862 142 640 639 641 # SOLV-70-TIP3-H1-HT SOLV-70-TIP3-OH2-OT SOLV-70-TIP3-H2-HT + 863 142 643 642 644 # SOLV-71-TIP3-H1-HT SOLV-71-TIP3-OH2-OT SOLV-71-TIP3-H2-HT + 864 142 646 645 647 # SOLV-72-TIP3-H1-HT SOLV-72-TIP3-OH2-OT SOLV-72-TIP3-H2-HT + 865 142 649 648 650 # SOLV-73-TIP3-H1-HT SOLV-73-TIP3-OH2-OT SOLV-73-TIP3-H2-HT + 866 142 652 651 653 # SOLV-74-TIP3-H1-HT SOLV-74-TIP3-OH2-OT SOLV-74-TIP3-H2-HT + 867 142 655 654 656 # SOLV-75-TIP3-H1-HT SOLV-75-TIP3-OH2-OT SOLV-75-TIP3-H2-HT + 868 142 658 657 659 # SOLV-76-TIP3-H1-HT SOLV-76-TIP3-OH2-OT SOLV-76-TIP3-H2-HT + 869 142 661 660 662 # SOLV-77-TIP3-H1-HT SOLV-77-TIP3-OH2-OT SOLV-77-TIP3-H2-HT + 870 142 664 663 665 # SOLV-78-TIP3-H1-HT SOLV-78-TIP3-OH2-OT SOLV-78-TIP3-H2-HT + 871 142 667 666 668 # SOLV-79-TIP3-H1-HT SOLV-79-TIP3-OH2-OT SOLV-79-TIP3-H2-HT + 872 142 670 669 671 # SOLV-80-TIP3-H1-HT SOLV-80-TIP3-OH2-OT SOLV-80-TIP3-H2-HT + 873 142 673 672 674 # SOLV-81-TIP3-H1-HT SOLV-81-TIP3-OH2-OT SOLV-81-TIP3-H2-HT + 874 142 676 675 677 # SOLV-82-TIP3-H1-HT SOLV-82-TIP3-OH2-OT SOLV-82-TIP3-H2-HT + 875 142 679 678 680 # SOLV-83-TIP3-H1-HT SOLV-83-TIP3-OH2-OT SOLV-83-TIP3-H2-HT + 876 142 682 681 683 # SOLV-84-TIP3-H1-HT SOLV-84-TIP3-OH2-OT SOLV-84-TIP3-H2-HT + 877 142 685 684 686 # SOLV-85-TIP3-H1-HT SOLV-85-TIP3-OH2-OT SOLV-85-TIP3-H2-HT + 878 142 688 687 689 # SOLV-86-TIP3-H1-HT SOLV-86-TIP3-OH2-OT SOLV-86-TIP3-H2-HT + 879 142 691 690 692 # SOLV-87-TIP3-H1-HT SOLV-87-TIP3-OH2-OT SOLV-87-TIP3-H2-HT + 880 142 694 693 695 # SOLV-88-TIP3-H1-HT SOLV-88-TIP3-OH2-OT SOLV-88-TIP3-H2-HT + 881 142 697 696 698 # SOLV-89-TIP3-H1-HT SOLV-89-TIP3-OH2-OT SOLV-89-TIP3-H2-HT + 882 142 700 699 701 # SOLV-90-TIP3-H1-HT SOLV-90-TIP3-OH2-OT SOLV-90-TIP3-H2-HT + 883 142 703 702 704 # SOLV-91-TIP3-H1-HT SOLV-91-TIP3-OH2-OT SOLV-91-TIP3-H2-HT + 884 142 706 705 707 # SOLV-92-TIP3-H1-HT SOLV-92-TIP3-OH2-OT SOLV-92-TIP3-H2-HT + 885 142 709 708 710 # SOLV-93-TIP3-H1-HT SOLV-93-TIP3-OH2-OT SOLV-93-TIP3-H2-HT + 886 142 712 711 713 # SOLV-94-TIP3-H1-HT SOLV-94-TIP3-OH2-OT SOLV-94-TIP3-H2-HT + 887 142 715 714 716 # SOLV-95-TIP3-H1-HT SOLV-95-TIP3-OH2-OT SOLV-95-TIP3-H2-HT + 888 142 718 717 719 # SOLV-96-TIP3-H1-HT SOLV-96-TIP3-OH2-OT SOLV-96-TIP3-H2-HT + 889 142 721 720 722 # SOLV-97-TIP3-H1-HT SOLV-97-TIP3-OH2-OT SOLV-97-TIP3-H2-HT + 890 142 724 723 725 # SOLV-98-TIP3-H1-HT SOLV-98-TIP3-OH2-OT SOLV-98-TIP3-H2-HT + 891 142 727 726 728 # SOLV-99-TIP3-H1-HT SOLV-99-TIP3-OH2-OT SOLV-99-TIP3-H2-HT + 892 142 730 729 731 # SOLV-100-TIP3-H1-HT SOLV-100-TIP3-OH2-OT SOLV-100-TIP3-H2-HT + 893 142 733 732 734 # SOLV-101-TIP3-H1-HT SOLV-101-TIP3-OH2-OT SOLV-101-TIP3-H2-HT + 894 142 736 735 737 # SOLV-102-TIP3-H1-HT SOLV-102-TIP3-OH2-OT SOLV-102-TIP3-H2-HT + 895 142 739 738 740 # SOLV-103-TIP3-H1-HT SOLV-103-TIP3-OH2-OT SOLV-103-TIP3-H2-HT + 896 142 742 741 743 # SOLV-104-TIP3-H1-HT SOLV-104-TIP3-OH2-OT SOLV-104-TIP3-H2-HT + 897 142 745 744 746 # SOLV-105-TIP3-H1-HT SOLV-105-TIP3-OH2-OT SOLV-105-TIP3-H2-HT + 898 142 748 747 749 # SOLV-106-TIP3-H1-HT SOLV-106-TIP3-OH2-OT SOLV-106-TIP3-H2-HT + 899 142 751 750 752 # SOLV-107-TIP3-H1-HT SOLV-107-TIP3-OH2-OT SOLV-107-TIP3-H2-HT + 900 142 754 753 755 # SOLV-108-TIP3-H1-HT SOLV-108-TIP3-OH2-OT SOLV-108-TIP3-H2-HT + 901 142 757 756 758 # SOLV-109-TIP3-H1-HT SOLV-109-TIP3-OH2-OT SOLV-109-TIP3-H2-HT + 902 142 760 759 761 # SOLV-110-TIP3-H1-HT SOLV-110-TIP3-OH2-OT SOLV-110-TIP3-H2-HT + 903 142 763 762 764 # SOLV-111-TIP3-H1-HT SOLV-111-TIP3-OH2-OT SOLV-111-TIP3-H2-HT + 904 142 766 765 767 # SOLV-112-TIP3-H1-HT SOLV-112-TIP3-OH2-OT SOLV-112-TIP3-H2-HT + 905 142 769 768 770 # SOLV-113-TIP3-H1-HT SOLV-113-TIP3-OH2-OT SOLV-113-TIP3-H2-HT + 906 142 772 771 773 # SOLV-114-TIP3-H1-HT SOLV-114-TIP3-OH2-OT SOLV-114-TIP3-H2-HT + 907 142 775 774 776 # SOLV-115-TIP3-H1-HT SOLV-115-TIP3-OH2-OT SOLV-115-TIP3-H2-HT + 908 142 778 777 779 # SOLV-116-TIP3-H1-HT SOLV-116-TIP3-OH2-OT SOLV-116-TIP3-H2-HT + 909 142 781 780 782 # SOLV-117-TIP3-H1-HT SOLV-117-TIP3-OH2-OT SOLV-117-TIP3-H2-HT + 910 142 784 783 785 # SOLV-118-TIP3-H1-HT SOLV-118-TIP3-OH2-OT SOLV-118-TIP3-H2-HT + 911 142 787 786 788 # SOLV-119-TIP3-H1-HT SOLV-119-TIP3-OH2-OT SOLV-119-TIP3-H2-HT + 912 142 790 789 791 # SOLV-120-TIP3-H1-HT SOLV-120-TIP3-OH2-OT SOLV-120-TIP3-H2-HT + 913 142 793 792 794 # SOLV-121-TIP3-H1-HT SOLV-121-TIP3-OH2-OT SOLV-121-TIP3-H2-HT + 914 142 796 795 797 # SOLV-122-TIP3-H1-HT SOLV-122-TIP3-OH2-OT SOLV-122-TIP3-H2-HT + 915 142 799 798 800 # SOLV-123-TIP3-H1-HT SOLV-123-TIP3-OH2-OT SOLV-123-TIP3-H2-HT + 916 142 802 801 803 # SOLV-124-TIP3-H1-HT SOLV-124-TIP3-OH2-OT SOLV-124-TIP3-H2-HT + 917 142 805 804 806 # SOLV-125-TIP3-H1-HT SOLV-125-TIP3-OH2-OT SOLV-125-TIP3-H2-HT + 918 142 808 807 809 # SOLV-126-TIP3-H1-HT SOLV-126-TIP3-OH2-OT SOLV-126-TIP3-H2-HT + 919 142 811 810 812 # SOLV-127-TIP3-H1-HT SOLV-127-TIP3-OH2-OT SOLV-127-TIP3-H2-HT + 920 142 814 813 815 # SOLV-128-TIP3-H1-HT SOLV-128-TIP3-OH2-OT SOLV-128-TIP3-H2-HT + 921 142 817 816 818 # SOLV-129-TIP3-H1-HT SOLV-129-TIP3-OH2-OT SOLV-129-TIP3-H2-HT + 922 142 820 819 821 # SOLV-130-TIP3-H1-HT SOLV-130-TIP3-OH2-OT SOLV-130-TIP3-H2-HT + 923 142 823 822 824 # SOLV-131-TIP3-H1-HT SOLV-131-TIP3-OH2-OT SOLV-131-TIP3-H2-HT + 924 142 826 825 827 # SOLV-132-TIP3-H1-HT SOLV-132-TIP3-OH2-OT SOLV-132-TIP3-H2-HT + 925 142 829 828 830 # SOLV-133-TIP3-H1-HT SOLV-133-TIP3-OH2-OT SOLV-133-TIP3-H2-HT + 926 142 832 831 833 # SOLV-134-TIP3-H1-HT SOLV-134-TIP3-OH2-OT SOLV-134-TIP3-H2-HT + 927 142 835 834 836 # SOLV-135-TIP3-H1-HT SOLV-135-TIP3-OH2-OT SOLV-135-TIP3-H2-HT + 928 142 838 837 839 # SOLV-136-TIP3-H1-HT SOLV-136-TIP3-OH2-OT SOLV-136-TIP3-H2-HT + 929 142 841 840 842 # SOLV-137-TIP3-H1-HT SOLV-137-TIP3-OH2-OT SOLV-137-TIP3-H2-HT + 930 142 844 843 845 # SOLV-138-TIP3-H1-HT SOLV-138-TIP3-OH2-OT SOLV-138-TIP3-H2-HT + 931 142 847 846 848 # SOLV-139-TIP3-H1-HT SOLV-139-TIP3-OH2-OT SOLV-139-TIP3-H2-HT + 932 142 850 849 851 # SOLV-140-TIP3-H1-HT SOLV-140-TIP3-OH2-OT SOLV-140-TIP3-H2-HT + 933 142 853 852 854 # SOLV-141-TIP3-H1-HT SOLV-141-TIP3-OH2-OT SOLV-141-TIP3-H2-HT + 934 142 856 855 857 # SOLV-142-TIP3-H1-HT SOLV-142-TIP3-OH2-OT SOLV-142-TIP3-H2-HT + 935 142 859 858 860 # SOLV-143-TIP3-H1-HT SOLV-143-TIP3-OH2-OT SOLV-143-TIP3-H2-HT + 936 142 862 861 863 # SOLV-144-TIP3-H1-HT SOLV-144-TIP3-OH2-OT SOLV-144-TIP3-H2-HT + 937 142 865 864 866 # SOLV-145-TIP3-H1-HT SOLV-145-TIP3-OH2-OT SOLV-145-TIP3-H2-HT + 938 142 868 867 869 # SOLV-146-TIP3-H1-HT SOLV-146-TIP3-OH2-OT SOLV-146-TIP3-H2-HT + 939 142 871 870 872 # SOLV-147-TIP3-H1-HT SOLV-147-TIP3-OH2-OT SOLV-147-TIP3-H2-HT + 940 142 874 873 875 # SOLV-148-TIP3-H1-HT SOLV-148-TIP3-OH2-OT SOLV-148-TIP3-H2-HT + 941 142 877 876 878 # SOLV-149-TIP3-H1-HT SOLV-149-TIP3-OH2-OT SOLV-149-TIP3-H2-HT + 942 142 880 879 881 # SOLV-150-TIP3-H1-HT SOLV-150-TIP3-OH2-OT SOLV-150-TIP3-H2-HT + 943 142 883 882 884 # SOLV-151-TIP3-H1-HT SOLV-151-TIP3-OH2-OT SOLV-151-TIP3-H2-HT + 944 142 886 885 887 # SOLV-152-TIP3-H1-HT SOLV-152-TIP3-OH2-OT SOLV-152-TIP3-H2-HT + 945 142 889 888 890 # SOLV-153-TIP3-H1-HT SOLV-153-TIP3-OH2-OT SOLV-153-TIP3-H2-HT + 946 142 892 891 893 # SOLV-154-TIP3-H1-HT SOLV-154-TIP3-OH2-OT SOLV-154-TIP3-H2-HT + 947 142 895 894 896 # SOLV-155-TIP3-H1-HT SOLV-155-TIP3-OH2-OT SOLV-155-TIP3-H2-HT + 948 142 898 897 899 # SOLV-156-TIP3-H1-HT SOLV-156-TIP3-OH2-OT SOLV-156-TIP3-H2-HT + 949 142 901 900 902 # SOLV-157-TIP3-H1-HT SOLV-157-TIP3-OH2-OT SOLV-157-TIP3-H2-HT + 950 142 904 903 905 # SOLV-158-TIP3-H1-HT SOLV-158-TIP3-OH2-OT SOLV-158-TIP3-H2-HT + 951 142 907 906 908 # SOLV-159-TIP3-H1-HT SOLV-159-TIP3-OH2-OT SOLV-159-TIP3-H2-HT + 952 142 910 909 911 # SOLV-160-TIP3-H1-HT SOLV-160-TIP3-OH2-OT SOLV-160-TIP3-H2-HT + 953 142 913 912 914 # SOLV-161-TIP3-H1-HT SOLV-161-TIP3-OH2-OT SOLV-161-TIP3-H2-HT + 954 142 916 915 917 # SOLV-162-TIP3-H1-HT SOLV-162-TIP3-OH2-OT SOLV-162-TIP3-H2-HT + 955 142 919 918 920 # SOLV-163-TIP3-H1-HT SOLV-163-TIP3-OH2-OT SOLV-163-TIP3-H2-HT + 956 142 922 921 923 # SOLV-164-TIP3-H1-HT SOLV-164-TIP3-OH2-OT SOLV-164-TIP3-H2-HT + 957 142 925 924 926 # SOLV-165-TIP3-H1-HT SOLV-165-TIP3-OH2-OT SOLV-165-TIP3-H2-HT + 958 142 928 927 929 # SOLV-166-TIP3-H1-HT SOLV-166-TIP3-OH2-OT SOLV-166-TIP3-H2-HT + 959 142 931 930 932 # SOLV-167-TIP3-H1-HT SOLV-167-TIP3-OH2-OT SOLV-167-TIP3-H2-HT + 960 142 934 933 935 # SOLV-168-TIP3-H1-HT SOLV-168-TIP3-OH2-OT SOLV-168-TIP3-H2-HT + 961 142 937 936 938 # SOLV-169-TIP3-H1-HT SOLV-169-TIP3-OH2-OT SOLV-169-TIP3-H2-HT + 962 142 940 939 941 # SOLV-170-TIP3-H1-HT SOLV-170-TIP3-OH2-OT SOLV-170-TIP3-H2-HT + 963 142 943 942 944 # SOLV-171-TIP3-H1-HT SOLV-171-TIP3-OH2-OT SOLV-171-TIP3-H2-HT + 964 142 946 945 947 # SOLV-172-TIP3-H1-HT SOLV-172-TIP3-OH2-OT SOLV-172-TIP3-H2-HT + 965 142 949 948 950 # SOLV-173-TIP3-H1-HT SOLV-173-TIP3-OH2-OT SOLV-173-TIP3-H2-HT + 966 142 952 951 953 # SOLV-174-TIP3-H1-HT SOLV-174-TIP3-OH2-OT SOLV-174-TIP3-H2-HT + 967 142 955 954 956 # SOLV-175-TIP3-H1-HT SOLV-175-TIP3-OH2-OT SOLV-175-TIP3-H2-HT + 968 142 958 957 959 # SOLV-176-TIP3-H1-HT SOLV-176-TIP3-OH2-OT SOLV-176-TIP3-H2-HT + 969 142 961 960 962 # SOLV-177-TIP3-H1-HT SOLV-177-TIP3-OH2-OT SOLV-177-TIP3-H2-HT + 970 142 964 963 965 # SOLV-178-TIP3-H1-HT SOLV-178-TIP3-OH2-OT SOLV-178-TIP3-H2-HT + 971 142 967 966 968 # SOLV-179-TIP3-H1-HT SOLV-179-TIP3-OH2-OT SOLV-179-TIP3-H2-HT + 972 142 970 969 971 # SOLV-180-TIP3-H1-HT SOLV-180-TIP3-OH2-OT SOLV-180-TIP3-H2-HT + 973 142 973 972 974 # SOLV-181-TIP3-H1-HT SOLV-181-TIP3-OH2-OT SOLV-181-TIP3-H2-HT + 974 142 976 975 977 # SOLV-182-TIP3-H1-HT SOLV-182-TIP3-OH2-OT SOLV-182-TIP3-H2-HT + 975 142 979 978 980 # SOLV-183-TIP3-H1-HT SOLV-183-TIP3-OH2-OT SOLV-183-TIP3-H2-HT + 976 142 982 981 983 # SOLV-184-TIP3-H1-HT SOLV-184-TIP3-OH2-OT SOLV-184-TIP3-H2-HT + 977 142 985 984 986 # SOLV-185-TIP3-H1-HT SOLV-185-TIP3-OH2-OT SOLV-185-TIP3-H2-HT + 978 142 988 987 989 # SOLV-186-TIP3-H1-HT SOLV-186-TIP3-OH2-OT SOLV-186-TIP3-H2-HT + 979 142 991 990 992 # SOLV-187-TIP3-H1-HT SOLV-187-TIP3-OH2-OT SOLV-187-TIP3-H2-HT + 980 142 994 993 995 # SOLV-188-TIP3-H1-HT SOLV-188-TIP3-OH2-OT SOLV-188-TIP3-H2-HT + 981 142 997 996 998 # SOLV-189-TIP3-H1-HT SOLV-189-TIP3-OH2-OT SOLV-189-TIP3-H2-HT + 982 142 1000 999 1001 # SOLV-190-TIP3-H1-HT SOLV-190-TIP3-OH2-OT SOLV-190-TIP3-H2-HT + 983 142 1003 1002 1004 # SOLV-191-TIP3-H1-HT SOLV-191-TIP3-OH2-OT SOLV-191-TIP3-H2-HT + 984 142 1006 1005 1007 # SOLV-192-TIP3-H1-HT SOLV-192-TIP3-OH2-OT SOLV-192-TIP3-H2-HT + 985 142 1009 1008 1010 # SOLV-193-TIP3-H1-HT SOLV-193-TIP3-OH2-OT SOLV-193-TIP3-H2-HT + 986 142 1012 1011 1013 # SOLV-194-TIP3-H1-HT SOLV-194-TIP3-OH2-OT SOLV-194-TIP3-H2-HT + 987 142 1015 1014 1016 # SOLV-195-TIP3-H1-HT SOLV-195-TIP3-OH2-OT SOLV-195-TIP3-H2-HT + 988 142 1018 1017 1019 # SOLV-196-TIP3-H1-HT SOLV-196-TIP3-OH2-OT SOLV-196-TIP3-H2-HT + 989 142 1021 1020 1022 # SOLV-197-TIP3-H1-HT SOLV-197-TIP3-OH2-OT SOLV-197-TIP3-H2-HT + 990 142 1024 1023 1025 # SOLV-198-TIP3-H1-HT SOLV-198-TIP3-OH2-OT SOLV-198-TIP3-H2-HT + 991 142 1027 1026 1028 # SOLV-199-TIP3-H1-HT SOLV-199-TIP3-OH2-OT SOLV-199-TIP3-H2-HT + 992 142 1030 1029 1031 # SOLV-200-TIP3-H1-HT SOLV-200-TIP3-OH2-OT SOLV-200-TIP3-H2-HT + 993 142 1033 1032 1034 # SOLV-201-TIP3-H1-HT SOLV-201-TIP3-OH2-OT SOLV-201-TIP3-H2-HT + 994 142 1036 1035 1037 # SOLV-202-TIP3-H1-HT SOLV-202-TIP3-OH2-OT SOLV-202-TIP3-H2-HT + 995 142 1039 1038 1040 # SOLV-203-TIP3-H1-HT SOLV-203-TIP3-OH2-OT SOLV-203-TIP3-H2-HT + 996 142 1042 1041 1043 # SOLV-204-TIP3-H1-HT SOLV-204-TIP3-OH2-OT SOLV-204-TIP3-H2-HT + 997 142 1045 1044 1046 # SOLV-205-TIP3-H1-HT SOLV-205-TIP3-OH2-OT SOLV-205-TIP3-H2-HT + 998 142 1048 1047 1049 # SOLV-206-TIP3-H1-HT SOLV-206-TIP3-OH2-OT SOLV-206-TIP3-H2-HT + 999 142 1051 1050 1052 # SOLV-207-TIP3-H1-HT SOLV-207-TIP3-OH2-OT SOLV-207-TIP3-H2-HT + 1000 142 1054 1053 1055 # SOLV-208-TIP3-H1-HT SOLV-208-TIP3-OH2-OT SOLV-208-TIP3-H2-HT + 1001 142 1057 1056 1058 # SOLV-209-TIP3-H1-HT SOLV-209-TIP3-OH2-OT SOLV-209-TIP3-H2-HT + 1002 142 1060 1059 1061 # SOLV-210-TIP3-H1-HT SOLV-210-TIP3-OH2-OT SOLV-210-TIP3-H2-HT + 1003 142 1063 1062 1064 # SOLV-211-TIP3-H1-HT SOLV-211-TIP3-OH2-OT SOLV-211-TIP3-H2-HT + 1004 142 1066 1065 1067 # SOLV-212-TIP3-H1-HT SOLV-212-TIP3-OH2-OT SOLV-212-TIP3-H2-HT + 1005 142 1069 1068 1070 # SOLV-213-TIP3-H1-HT SOLV-213-TIP3-OH2-OT SOLV-213-TIP3-H2-HT + 1006 142 1072 1071 1073 # SOLV-214-TIP3-H1-HT SOLV-214-TIP3-OH2-OT SOLV-214-TIP3-H2-HT + 1007 142 1075 1074 1076 # SOLV-215-TIP3-H1-HT SOLV-215-TIP3-OH2-OT SOLV-215-TIP3-H2-HT + 1008 142 1078 1077 1079 # SOLV-216-TIP3-H1-HT SOLV-216-TIP3-OH2-OT SOLV-216-TIP3-H2-HT + 1009 142 1081 1080 1082 # SOLV-217-TIP3-H1-HT SOLV-217-TIP3-OH2-OT SOLV-217-TIP3-H2-HT + 1010 142 1084 1083 1085 # SOLV-218-TIP3-H1-HT SOLV-218-TIP3-OH2-OT SOLV-218-TIP3-H2-HT + 1011 142 1087 1086 1088 # SOLV-219-TIP3-H1-HT SOLV-219-TIP3-OH2-OT SOLV-219-TIP3-H2-HT + 1012 142 1090 1089 1091 # SOLV-220-TIP3-H1-HT SOLV-220-TIP3-OH2-OT SOLV-220-TIP3-H2-HT + 1013 142 1093 1092 1094 # SOLV-221-TIP3-H1-HT SOLV-221-TIP3-OH2-OT SOLV-221-TIP3-H2-HT + 1014 142 1096 1095 1097 # SOLV-222-TIP3-H1-HT SOLV-222-TIP3-OH2-OT SOLV-222-TIP3-H2-HT + 1015 142 1099 1098 1100 # SOLV-223-TIP3-H1-HT SOLV-223-TIP3-OH2-OT SOLV-223-TIP3-H2-HT + 1016 142 1102 1101 1103 # SOLV-224-TIP3-H1-HT SOLV-224-TIP3-OH2-OT SOLV-224-TIP3-H2-HT + 1017 142 1105 1104 1106 # SOLV-225-TIP3-H1-HT SOLV-225-TIP3-OH2-OT SOLV-225-TIP3-H2-HT + 1018 142 1108 1107 1109 # SOLV-226-TIP3-H1-HT SOLV-226-TIP3-OH2-OT SOLV-226-TIP3-H2-HT + 1019 142 1111 1110 1112 # SOLV-227-TIP3-H1-HT SOLV-227-TIP3-OH2-OT SOLV-227-TIP3-H2-HT + 1020 142 1114 1113 1115 # SOLV-228-TIP3-H1-HT SOLV-228-TIP3-OH2-OT SOLV-228-TIP3-H2-HT + 1021 142 1117 1116 1118 # SOLV-229-TIP3-H1-HT SOLV-229-TIP3-OH2-OT SOLV-229-TIP3-H2-HT + 1022 142 1120 1119 1121 # SOLV-230-TIP3-H1-HT SOLV-230-TIP3-OH2-OT SOLV-230-TIP3-H2-HT + 1023 142 1123 1122 1124 # SOLV-231-TIP3-H1-HT SOLV-231-TIP3-OH2-OT SOLV-231-TIP3-H2-HT + 1024 142 1126 1125 1127 # SOLV-232-TIP3-H1-HT SOLV-232-TIP3-OH2-OT SOLV-232-TIP3-H2-HT + 1025 142 1129 1128 1130 # SOLV-233-TIP3-H1-HT SOLV-233-TIP3-OH2-OT SOLV-233-TIP3-H2-HT + 1026 142 1132 1131 1133 # SOLV-234-TIP3-H1-HT SOLV-234-TIP3-OH2-OT SOLV-234-TIP3-H2-HT + 1027 142 1135 1134 1136 # SOLV-235-TIP3-H1-HT SOLV-235-TIP3-OH2-OT SOLV-235-TIP3-H2-HT + 1028 142 1138 1137 1139 # SOLV-236-TIP3-H1-HT SOLV-236-TIP3-OH2-OT SOLV-236-TIP3-H2-HT + 1029 142 1141 1140 1142 # SOLV-237-TIP3-H1-HT SOLV-237-TIP3-OH2-OT SOLV-237-TIP3-H2-HT + 1030 142 1144 1143 1145 # SOLV-238-TIP3-H1-HT SOLV-238-TIP3-OH2-OT SOLV-238-TIP3-H2-HT + 1031 142 1147 1146 1148 # SOLV-239-TIP3-H1-HT SOLV-239-TIP3-OH2-OT SOLV-239-TIP3-H2-HT + 1032 142 1150 1149 1151 # SOLV-240-TIP3-H1-HT SOLV-240-TIP3-OH2-OT SOLV-240-TIP3-H2-HT + 1033 142 1153 1152 1154 # SOLV-241-TIP3-H1-HT SOLV-241-TIP3-OH2-OT SOLV-241-TIP3-H2-HT + 1034 142 1156 1155 1157 # SOLV-242-TIP3-H1-HT SOLV-242-TIP3-OH2-OT SOLV-242-TIP3-H2-HT + 1035 142 1159 1158 1160 # SOLV-243-TIP3-H1-HT SOLV-243-TIP3-OH2-OT SOLV-243-TIP3-H2-HT + 1036 142 1162 1161 1163 # SOLV-244-TIP3-H1-HT SOLV-244-TIP3-OH2-OT SOLV-244-TIP3-H2-HT + 1037 142 1165 1164 1166 # SOLV-245-TIP3-H1-HT SOLV-245-TIP3-OH2-OT SOLV-245-TIP3-H2-HT + 1038 142 1168 1167 1169 # SOLV-246-TIP3-H1-HT SOLV-246-TIP3-OH2-OT SOLV-246-TIP3-H2-HT + 1039 142 1171 1170 1172 # SOLV-247-TIP3-H1-HT SOLV-247-TIP3-OH2-OT SOLV-247-TIP3-H2-HT + 1040 142 1174 1173 1175 # SOLV-248-TIP3-H1-HT SOLV-248-TIP3-OH2-OT SOLV-248-TIP3-H2-HT + 1041 142 1177 1176 1178 # SOLV-249-TIP3-H1-HT SOLV-249-TIP3-OH2-OT SOLV-249-TIP3-H2-HT + 1042 142 1180 1179 1181 # SOLV-250-TIP3-H1-HT SOLV-250-TIP3-OH2-OT SOLV-250-TIP3-H2-HT + 1043 142 1183 1182 1184 # SOLV-251-TIP3-H1-HT SOLV-251-TIP3-OH2-OT SOLV-251-TIP3-H2-HT + 1044 142 1186 1185 1187 # SOLV-252-TIP3-H1-HT SOLV-252-TIP3-OH2-OT SOLV-252-TIP3-H2-HT + 1045 142 1189 1188 1190 # SOLV-253-TIP3-H1-HT SOLV-253-TIP3-OH2-OT SOLV-253-TIP3-H2-HT + 1046 142 1192 1191 1193 # SOLV-254-TIP3-H1-HT SOLV-254-TIP3-OH2-OT SOLV-254-TIP3-H2-HT + 1047 142 1195 1194 1196 # SOLV-255-TIP3-H1-HT SOLV-255-TIP3-OH2-OT SOLV-255-TIP3-H2-HT + 1048 142 1198 1197 1199 # SOLV-256-TIP3-H1-HT SOLV-256-TIP3-OH2-OT SOLV-256-TIP3-H2-HT + 1049 142 1201 1200 1202 # SOLV-257-TIP3-H1-HT SOLV-257-TIP3-OH2-OT SOLV-257-TIP3-H2-HT + 1050 142 1204 1203 1205 # SOLV-258-TIP3-H1-HT SOLV-258-TIP3-OH2-OT SOLV-258-TIP3-H2-HT + 1051 142 1207 1206 1208 # SOLV-259-TIP3-H1-HT SOLV-259-TIP3-OH2-OT SOLV-259-TIP3-H2-HT + 1052 142 1210 1209 1211 # SOLV-260-TIP3-H1-HT SOLV-260-TIP3-OH2-OT SOLV-260-TIP3-H2-HT + 1053 142 1213 1212 1214 # SOLV-261-TIP3-H1-HT SOLV-261-TIP3-OH2-OT SOLV-261-TIP3-H2-HT + 1054 142 1216 1215 1217 # SOLV-262-TIP3-H1-HT SOLV-262-TIP3-OH2-OT SOLV-262-TIP3-H2-HT + 1055 142 1219 1218 1220 # SOLV-263-TIP3-H1-HT SOLV-263-TIP3-OH2-OT SOLV-263-TIP3-H2-HT + 1056 142 1222 1221 1223 # SOLV-264-TIP3-H1-HT SOLV-264-TIP3-OH2-OT SOLV-264-TIP3-H2-HT + 1057 142 1225 1224 1226 # SOLV-265-TIP3-H1-HT SOLV-265-TIP3-OH2-OT SOLV-265-TIP3-H2-HT + 1058 142 1228 1227 1229 # SOLV-266-TIP3-H1-HT SOLV-266-TIP3-OH2-OT SOLV-266-TIP3-H2-HT + 1059 142 1231 1230 1232 # SOLV-267-TIP3-H1-HT SOLV-267-TIP3-OH2-OT SOLV-267-TIP3-H2-HT + 1060 142 1234 1233 1235 # SOLV-268-TIP3-H1-HT SOLV-268-TIP3-OH2-OT SOLV-268-TIP3-H2-HT + 1061 142 1237 1236 1238 # SOLV-269-TIP3-H1-HT SOLV-269-TIP3-OH2-OT SOLV-269-TIP3-H2-HT + 1062 142 1240 1239 1241 # SOLV-270-TIP3-H1-HT SOLV-270-TIP3-OH2-OT SOLV-270-TIP3-H2-HT + 1063 142 1243 1242 1244 # SOLV-271-TIP3-H1-HT SOLV-271-TIP3-OH2-OT SOLV-271-TIP3-H2-HT + 1064 142 1246 1245 1247 # SOLV-272-TIP3-H1-HT SOLV-272-TIP3-OH2-OT SOLV-272-TIP3-H2-HT + 1065 142 1249 1248 1250 # SOLV-273-TIP3-H1-HT SOLV-273-TIP3-OH2-OT SOLV-273-TIP3-H2-HT + 1066 142 1252 1251 1253 # SOLV-274-TIP3-H1-HT SOLV-274-TIP3-OH2-OT SOLV-274-TIP3-H2-HT + 1067 142 1255 1254 1256 # SOLV-275-TIP3-H1-HT SOLV-275-TIP3-OH2-OT SOLV-275-TIP3-H2-HT + 1068 142 1258 1257 1259 # SOLV-276-TIP3-H1-HT SOLV-276-TIP3-OH2-OT SOLV-276-TIP3-H2-HT + 1069 142 1261 1260 1262 # SOLV-277-TIP3-H1-HT SOLV-277-TIP3-OH2-OT SOLV-277-TIP3-H2-HT + 1070 142 1264 1263 1265 # SOLV-278-TIP3-H1-HT SOLV-278-TIP3-OH2-OT SOLV-278-TIP3-H2-HT + 1071 142 1267 1266 1268 # SOLV-279-TIP3-H1-HT SOLV-279-TIP3-OH2-OT SOLV-279-TIP3-H2-HT + 1072 142 1270 1269 1271 # SOLV-280-TIP3-H1-HT SOLV-280-TIP3-OH2-OT SOLV-280-TIP3-H2-HT + 1073 142 1273 1272 1274 # SOLV-281-TIP3-H1-HT SOLV-281-TIP3-OH2-OT SOLV-281-TIP3-H2-HT + 1074 142 1276 1275 1277 # SOLV-282-TIP3-H1-HT SOLV-282-TIP3-OH2-OT SOLV-282-TIP3-H2-HT + 1075 142 1279 1278 1280 # SOLV-283-TIP3-H1-HT SOLV-283-TIP3-OH2-OT SOLV-283-TIP3-H2-HT + 1076 142 1282 1281 1283 # SOLV-284-TIP3-H1-HT SOLV-284-TIP3-OH2-OT SOLV-284-TIP3-H2-HT + 1077 142 1285 1284 1286 # SOLV-285-TIP3-H1-HT SOLV-285-TIP3-OH2-OT SOLV-285-TIP3-H2-HT + 1078 142 1288 1287 1289 # SOLV-286-TIP3-H1-HT SOLV-286-TIP3-OH2-OT SOLV-286-TIP3-H2-HT + 1079 142 1291 1290 1292 # SOLV-287-TIP3-H1-HT SOLV-287-TIP3-OH2-OT SOLV-287-TIP3-H2-HT + 1080 142 1294 1293 1295 # SOLV-288-TIP3-H1-HT SOLV-288-TIP3-OH2-OT SOLV-288-TIP3-H2-HT + 1081 142 1297 1296 1298 # SOLV-289-TIP3-H1-HT SOLV-289-TIP3-OH2-OT SOLV-289-TIP3-H2-HT + 1082 142 1300 1299 1301 # SOLV-290-TIP3-H1-HT SOLV-290-TIP3-OH2-OT SOLV-290-TIP3-H2-HT + 1083 142 1303 1302 1304 # SOLV-291-TIP3-H1-HT SOLV-291-TIP3-OH2-OT SOLV-291-TIP3-H2-HT + 1084 142 1306 1305 1307 # SOLV-292-TIP3-H1-HT SOLV-292-TIP3-OH2-OT SOLV-292-TIP3-H2-HT + 1085 142 1309 1308 1310 # SOLV-293-TIP3-H1-HT SOLV-293-TIP3-OH2-OT SOLV-293-TIP3-H2-HT + 1086 142 1312 1311 1313 # SOLV-294-TIP3-H1-HT SOLV-294-TIP3-OH2-OT SOLV-294-TIP3-H2-HT + 1087 142 1315 1314 1316 # SOLV-295-TIP3-H1-HT SOLV-295-TIP3-OH2-OT SOLV-295-TIP3-H2-HT + 1088 142 1318 1317 1319 # SOLV-296-TIP3-H1-HT SOLV-296-TIP3-OH2-OT SOLV-296-TIP3-H2-HT + 1089 142 1321 1320 1322 # SOLV-297-TIP3-H1-HT SOLV-297-TIP3-OH2-OT SOLV-297-TIP3-H2-HT + 1090 142 1324 1323 1325 # SOLV-298-TIP3-H1-HT SOLV-298-TIP3-OH2-OT SOLV-298-TIP3-H2-HT + 1091 142 1327 1326 1328 # SOLV-299-TIP3-H1-HT SOLV-299-TIP3-OH2-OT SOLV-299-TIP3-H2-HT + 1092 142 1330 1329 1331 # SOLV-300-TIP3-H1-HT SOLV-300-TIP3-OH2-OT SOLV-300-TIP3-H2-HT + 1093 142 1333 1332 1334 # SOLV-301-TIP3-H1-HT SOLV-301-TIP3-OH2-OT SOLV-301-TIP3-H2-HT + 1094 142 1336 1335 1337 # SOLV-302-TIP3-H1-HT SOLV-302-TIP3-OH2-OT SOLV-302-TIP3-H2-HT + 1095 142 1339 1338 1340 # SOLV-303-TIP3-H1-HT SOLV-303-TIP3-OH2-OT SOLV-303-TIP3-H2-HT + 1096 142 1342 1341 1343 # SOLV-304-TIP3-H1-HT SOLV-304-TIP3-OH2-OT SOLV-304-TIP3-H2-HT + 1097 142 1345 1344 1346 # SOLV-305-TIP3-H1-HT SOLV-305-TIP3-OH2-OT SOLV-305-TIP3-H2-HT + 1098 142 1348 1347 1349 # SOLV-306-TIP3-H1-HT SOLV-306-TIP3-OH2-OT SOLV-306-TIP3-H2-HT + 1099 142 1351 1350 1352 # SOLV-307-TIP3-H1-HT SOLV-307-TIP3-OH2-OT SOLV-307-TIP3-H2-HT + 1100 142 1354 1353 1355 # SOLV-308-TIP3-H1-HT SOLV-308-TIP3-OH2-OT SOLV-308-TIP3-H2-HT + 1101 142 1357 1356 1358 # SOLV-309-TIP3-H1-HT SOLV-309-TIP3-OH2-OT SOLV-309-TIP3-H2-HT + 1102 142 1360 1359 1361 # SOLV-310-TIP3-H1-HT SOLV-310-TIP3-OH2-OT SOLV-310-TIP3-H2-HT + 1103 142 1363 1362 1364 # SOLV-311-TIP3-H1-HT SOLV-311-TIP3-OH2-OT SOLV-311-TIP3-H2-HT + 1104 142 1366 1365 1367 # SOLV-312-TIP3-H1-HT SOLV-312-TIP3-OH2-OT SOLV-312-TIP3-H2-HT + 1105 142 1369 1368 1370 # SOLV-313-TIP3-H1-HT SOLV-313-TIP3-OH2-OT SOLV-313-TIP3-H2-HT + 1106 142 1372 1371 1373 # SOLV-314-TIP3-H1-HT SOLV-314-TIP3-OH2-OT SOLV-314-TIP3-H2-HT + 1107 142 1375 1374 1376 # SOLV-315-TIP3-H1-HT SOLV-315-TIP3-OH2-OT SOLV-315-TIP3-H2-HT + 1108 142 1378 1377 1379 # SOLV-316-TIP3-H1-HT SOLV-316-TIP3-OH2-OT SOLV-316-TIP3-H2-HT + 1109 142 1381 1380 1382 # SOLV-317-TIP3-H1-HT SOLV-317-TIP3-OH2-OT SOLV-317-TIP3-H2-HT + 1110 142 1384 1383 1385 # SOLV-318-TIP3-H1-HT SOLV-318-TIP3-OH2-OT SOLV-318-TIP3-H2-HT + 1111 142 1387 1386 1388 # SOLV-319-TIP3-H1-HT SOLV-319-TIP3-OH2-OT SOLV-319-TIP3-H2-HT + 1112 142 1390 1389 1391 # SOLV-320-TIP3-H1-HT SOLV-320-TIP3-OH2-OT SOLV-320-TIP3-H2-HT + 1113 142 1393 1392 1394 # SOLV-321-TIP3-H1-HT SOLV-321-TIP3-OH2-OT SOLV-321-TIP3-H2-HT + 1114 142 1396 1395 1397 # SOLV-322-TIP3-H1-HT SOLV-322-TIP3-OH2-OT SOLV-322-TIP3-H2-HT + 1115 142 1399 1398 1400 # SOLV-323-TIP3-H1-HT SOLV-323-TIP3-OH2-OT SOLV-323-TIP3-H2-HT + 1116 142 1402 1401 1403 # SOLV-324-TIP3-H1-HT SOLV-324-TIP3-OH2-OT SOLV-324-TIP3-H2-HT + 1117 142 1405 1404 1406 # SOLV-325-TIP3-H1-HT SOLV-325-TIP3-OH2-OT SOLV-325-TIP3-H2-HT + 1118 142 1408 1407 1409 # SOLV-326-TIP3-H1-HT SOLV-326-TIP3-OH2-OT SOLV-326-TIP3-H2-HT + 1119 142 1411 1410 1412 # SOLV-327-TIP3-H1-HT SOLV-327-TIP3-OH2-OT SOLV-327-TIP3-H2-HT + 1120 142 1414 1413 1415 # SOLV-328-TIP3-H1-HT SOLV-328-TIP3-OH2-OT SOLV-328-TIP3-H2-HT + 1121 142 1417 1416 1418 # SOLV-329-TIP3-H1-HT SOLV-329-TIP3-OH2-OT SOLV-329-TIP3-H2-HT + 1122 142 1420 1419 1421 # SOLV-330-TIP3-H1-HT SOLV-330-TIP3-OH2-OT SOLV-330-TIP3-H2-HT + 1123 142 1423 1422 1424 # SOLV-331-TIP3-H1-HT SOLV-331-TIP3-OH2-OT SOLV-331-TIP3-H2-HT + 1124 142 1426 1425 1427 # SOLV-332-TIP3-H1-HT SOLV-332-TIP3-OH2-OT SOLV-332-TIP3-H2-HT + 1125 142 1429 1428 1430 # SOLV-333-TIP3-H1-HT SOLV-333-TIP3-OH2-OT SOLV-333-TIP3-H2-HT + 1126 142 1432 1431 1433 # SOLV-334-TIP3-H1-HT SOLV-334-TIP3-OH2-OT SOLV-334-TIP3-H2-HT + 1127 142 1435 1434 1436 # SOLV-335-TIP3-H1-HT SOLV-335-TIP3-OH2-OT SOLV-335-TIP3-H2-HT + 1128 142 1438 1437 1439 # SOLV-336-TIP3-H1-HT SOLV-336-TIP3-OH2-OT SOLV-336-TIP3-H2-HT + 1129 142 1441 1440 1442 # SOLV-337-TIP3-H1-HT SOLV-337-TIP3-OH2-OT SOLV-337-TIP3-H2-HT + 1130 142 1444 1443 1445 # SOLV-338-TIP3-H1-HT SOLV-338-TIP3-OH2-OT SOLV-338-TIP3-H2-HT + 1131 142 1447 1446 1448 # SOLV-339-TIP3-H1-HT SOLV-339-TIP3-OH2-OT SOLV-339-TIP3-H2-HT + 1132 142 1450 1449 1451 # SOLV-340-TIP3-H1-HT SOLV-340-TIP3-OH2-OT SOLV-340-TIP3-H2-HT + 1133 142 1453 1452 1454 # SOLV-341-TIP3-H1-HT SOLV-341-TIP3-OH2-OT SOLV-341-TIP3-H2-HT + 1134 142 1456 1455 1457 # SOLV-342-TIP3-H1-HT SOLV-342-TIP3-OH2-OT SOLV-342-TIP3-H2-HT + 1135 142 1459 1458 1460 # SOLV-343-TIP3-H1-HT SOLV-343-TIP3-OH2-OT SOLV-343-TIP3-H2-HT + 1136 142 1462 1461 1463 # SOLV-344-TIP3-H1-HT SOLV-344-TIP3-OH2-OT SOLV-344-TIP3-H2-HT + 1137 142 1465 1464 1466 # SOLV-345-TIP3-H1-HT SOLV-345-TIP3-OH2-OT SOLV-345-TIP3-H2-HT + 1138 142 1468 1467 1469 # SOLV-346-TIP3-H1-HT SOLV-346-TIP3-OH2-OT SOLV-346-TIP3-H2-HT + 1139 142 1471 1470 1472 # SOLV-347-TIP3-H1-HT SOLV-347-TIP3-OH2-OT SOLV-347-TIP3-H2-HT + 1140 142 1474 1473 1475 # SOLV-348-TIP3-H1-HT SOLV-348-TIP3-OH2-OT SOLV-348-TIP3-H2-HT + 1141 142 1477 1476 1478 # SOLV-349-TIP3-H1-HT SOLV-349-TIP3-OH2-OT SOLV-349-TIP3-H2-HT + 1142 142 1480 1479 1481 # SOLV-350-TIP3-H1-HT SOLV-350-TIP3-OH2-OT SOLV-350-TIP3-H2-HT + 1143 142 1483 1482 1484 # SOLV-351-TIP3-H1-HT SOLV-351-TIP3-OH2-OT SOLV-351-TIP3-H2-HT + 1144 142 1486 1485 1487 # SOLV-352-TIP3-H1-HT SOLV-352-TIP3-OH2-OT SOLV-352-TIP3-H2-HT + 1145 142 1489 1488 1490 # SOLV-353-TIP3-H1-HT SOLV-353-TIP3-OH2-OT SOLV-353-TIP3-H2-HT + 1146 142 1492 1491 1493 # SOLV-354-TIP3-H1-HT SOLV-354-TIP3-OH2-OT SOLV-354-TIP3-H2-HT + 1147 142 1495 1494 1496 # SOLV-355-TIP3-H1-HT SOLV-355-TIP3-OH2-OT SOLV-355-TIP3-H2-HT + 1148 142 1498 1497 1499 # SOLV-356-TIP3-H1-HT SOLV-356-TIP3-OH2-OT SOLV-356-TIP3-H2-HT + 1149 142 1501 1500 1502 # SOLV-357-TIP3-H1-HT SOLV-357-TIP3-OH2-OT SOLV-357-TIP3-H2-HT + 1150 142 1504 1503 1505 # SOLV-358-TIP3-H1-HT SOLV-358-TIP3-OH2-OT SOLV-358-TIP3-H2-HT + 1151 142 1507 1506 1508 # SOLV-359-TIP3-H1-HT SOLV-359-TIP3-OH2-OT SOLV-359-TIP3-H2-HT + 1152 142 1510 1509 1511 # SOLV-360-TIP3-H1-HT SOLV-360-TIP3-OH2-OT SOLV-360-TIP3-H2-HT + 1153 142 1513 1512 1514 # SOLV-361-TIP3-H1-HT SOLV-361-TIP3-OH2-OT SOLV-361-TIP3-H2-HT + 1154 142 1516 1515 1517 # SOLV-362-TIP3-H1-HT SOLV-362-TIP3-OH2-OT SOLV-362-TIP3-H2-HT + 1155 142 1519 1518 1520 # SOLV-363-TIP3-H1-HT SOLV-363-TIP3-OH2-OT SOLV-363-TIP3-H2-HT + 1156 142 1522 1521 1523 # SOLV-364-TIP3-H1-HT SOLV-364-TIP3-OH2-OT SOLV-364-TIP3-H2-HT + 1157 142 1525 1524 1526 # SOLV-365-TIP3-H1-HT SOLV-365-TIP3-OH2-OT SOLV-365-TIP3-H2-HT + 1158 142 1528 1527 1529 # SOLV-366-TIP3-H1-HT SOLV-366-TIP3-OH2-OT SOLV-366-TIP3-H2-HT + 1159 142 1531 1530 1532 # SOLV-367-TIP3-H1-HT SOLV-367-TIP3-OH2-OT SOLV-367-TIP3-H2-HT + 1160 142 1534 1533 1535 # SOLV-368-TIP3-H1-HT SOLV-368-TIP3-OH2-OT SOLV-368-TIP3-H2-HT + 1161 142 1537 1536 1538 # SOLV-369-TIP3-H1-HT SOLV-369-TIP3-OH2-OT SOLV-369-TIP3-H2-HT + 1162 142 1540 1539 1541 # SOLV-370-TIP3-H1-HT SOLV-370-TIP3-OH2-OT SOLV-370-TIP3-H2-HT + 1163 142 1543 1542 1544 # SOLV-371-TIP3-H1-HT SOLV-371-TIP3-OH2-OT SOLV-371-TIP3-H2-HT + 1164 142 1546 1545 1547 # SOLV-372-TIP3-H1-HT SOLV-372-TIP3-OH2-OT SOLV-372-TIP3-H2-HT + 1165 142 1549 1548 1550 # SOLV-373-TIP3-H1-HT SOLV-373-TIP3-OH2-OT SOLV-373-TIP3-H2-HT + 1166 142 1552 1551 1553 # SOLV-374-TIP3-H1-HT SOLV-374-TIP3-OH2-OT SOLV-374-TIP3-H2-HT + 1167 142 1555 1554 1556 # SOLV-375-TIP3-H1-HT SOLV-375-TIP3-OH2-OT SOLV-375-TIP3-H2-HT + 1168 142 1558 1557 1559 # SOLV-376-TIP3-H1-HT SOLV-376-TIP3-OH2-OT SOLV-376-TIP3-H2-HT + 1169 142 1561 1560 1562 # SOLV-377-TIP3-H1-HT SOLV-377-TIP3-OH2-OT SOLV-377-TIP3-H2-HT + 1170 142 1564 1563 1565 # SOLV-378-TIP3-H1-HT SOLV-378-TIP3-OH2-OT SOLV-378-TIP3-H2-HT + 1171 142 1567 1566 1568 # SOLV-379-TIP3-H1-HT SOLV-379-TIP3-OH2-OT SOLV-379-TIP3-H2-HT + 1172 142 1570 1569 1571 # SOLV-380-TIP3-H1-HT SOLV-380-TIP3-OH2-OT SOLV-380-TIP3-H2-HT + 1173 142 1573 1572 1574 # SOLV-381-TIP3-H1-HT SOLV-381-TIP3-OH2-OT SOLV-381-TIP3-H2-HT + 1174 142 1576 1575 1577 # SOLV-382-TIP3-H1-HT SOLV-382-TIP3-OH2-OT SOLV-382-TIP3-H2-HT + 1175 142 1579 1578 1580 # SOLV-383-TIP3-H1-HT SOLV-383-TIP3-OH2-OT SOLV-383-TIP3-H2-HT + 1176 142 1582 1581 1583 # SOLV-384-TIP3-H1-HT SOLV-384-TIP3-OH2-OT SOLV-384-TIP3-H2-HT + 1177 142 1585 1584 1586 # SOLV-385-TIP3-H1-HT SOLV-385-TIP3-OH2-OT SOLV-385-TIP3-H2-HT + 1178 142 1588 1587 1589 # SOLV-386-TIP3-H1-HT SOLV-386-TIP3-OH2-OT SOLV-386-TIP3-H2-HT + 1179 142 1591 1590 1592 # SOLV-387-TIP3-H1-HT SOLV-387-TIP3-OH2-OT SOLV-387-TIP3-H2-HT + 1180 142 1594 1593 1595 # SOLV-388-TIP3-H1-HT SOLV-388-TIP3-OH2-OT SOLV-388-TIP3-H2-HT + 1181 142 1597 1596 1598 # SOLV-389-TIP3-H1-HT SOLV-389-TIP3-OH2-OT SOLV-389-TIP3-H2-HT + 1182 142 1600 1599 1601 # SOLV-390-TIP3-H1-HT SOLV-390-TIP3-OH2-OT SOLV-390-TIP3-H2-HT + 1183 142 1603 1602 1604 # SOLV-391-TIP3-H1-HT SOLV-391-TIP3-OH2-OT SOLV-391-TIP3-H2-HT + 1184 142 1606 1605 1607 # SOLV-392-TIP3-H1-HT SOLV-392-TIP3-OH2-OT SOLV-392-TIP3-H2-HT + 1185 142 1609 1608 1610 # SOLV-393-TIP3-H1-HT SOLV-393-TIP3-OH2-OT SOLV-393-TIP3-H2-HT + 1186 142 1612 1611 1613 # SOLV-394-TIP3-H1-HT SOLV-394-TIP3-OH2-OT SOLV-394-TIP3-H2-HT + 1187 142 1615 1614 1616 # SOLV-395-TIP3-H1-HT SOLV-395-TIP3-OH2-OT SOLV-395-TIP3-H2-HT + 1188 142 1618 1617 1619 # SOLV-396-TIP3-H1-HT SOLV-396-TIP3-OH2-OT SOLV-396-TIP3-H2-HT + 1189 142 1621 1620 1622 # SOLV-397-TIP3-H1-HT SOLV-397-TIP3-OH2-OT SOLV-397-TIP3-H2-HT + 1190 142 1624 1623 1625 # SOLV-398-TIP3-H1-HT SOLV-398-TIP3-OH2-OT SOLV-398-TIP3-H2-HT + 1191 142 1627 1626 1628 # SOLV-399-TIP3-H1-HT SOLV-399-TIP3-OH2-OT SOLV-399-TIP3-H2-HT + 1192 142 1630 1629 1631 # SOLV-400-TIP3-H1-HT SOLV-400-TIP3-OH2-OT SOLV-400-TIP3-H2-HT + 1193 142 1633 1632 1634 # SOLV-401-TIP3-H1-HT SOLV-401-TIP3-OH2-OT SOLV-401-TIP3-H2-HT + 1194 142 1636 1635 1637 # SOLV-402-TIP3-H1-HT SOLV-402-TIP3-OH2-OT SOLV-402-TIP3-H2-HT + 1195 142 1639 1638 1640 # SOLV-403-TIP3-H1-HT SOLV-403-TIP3-OH2-OT SOLV-403-TIP3-H2-HT + 1196 142 1642 1641 1643 # SOLV-404-TIP3-H1-HT SOLV-404-TIP3-OH2-OT SOLV-404-TIP3-H2-HT + 1197 142 1645 1644 1646 # SOLV-405-TIP3-H1-HT SOLV-405-TIP3-OH2-OT SOLV-405-TIP3-H2-HT + 1198 142 1648 1647 1649 # SOLV-406-TIP3-H1-HT SOLV-406-TIP3-OH2-OT SOLV-406-TIP3-H2-HT + 1199 142 1651 1650 1652 # SOLV-407-TIP3-H1-HT SOLV-407-TIP3-OH2-OT SOLV-407-TIP3-H2-HT + 1200 142 1654 1653 1655 # SOLV-408-TIP3-H1-HT SOLV-408-TIP3-OH2-OT SOLV-408-TIP3-H2-HT + 1201 142 1657 1656 1658 # SOLV-409-TIP3-H1-HT SOLV-409-TIP3-OH2-OT SOLV-409-TIP3-H2-HT + 1202 142 1660 1659 1661 # SOLV-410-TIP3-H1-HT SOLV-410-TIP3-OH2-OT SOLV-410-TIP3-H2-HT + 1203 142 1663 1662 1664 # SOLV-411-TIP3-H1-HT SOLV-411-TIP3-OH2-OT SOLV-411-TIP3-H2-HT + 1204 142 1666 1665 1667 # SOLV-412-TIP3-H1-HT SOLV-412-TIP3-OH2-OT SOLV-412-TIP3-H2-HT + 1205 142 1669 1668 1670 # SOLV-413-TIP3-H1-HT SOLV-413-TIP3-OH2-OT SOLV-413-TIP3-H2-HT + 1206 142 1672 1671 1673 # SOLV-414-TIP3-H1-HT SOLV-414-TIP3-OH2-OT SOLV-414-TIP3-H2-HT + 1207 142 1675 1674 1676 # SOLV-415-TIP3-H1-HT SOLV-415-TIP3-OH2-OT SOLV-415-TIP3-H2-HT + 1208 142 1678 1677 1679 # SOLV-416-TIP3-H1-HT SOLV-416-TIP3-OH2-OT SOLV-416-TIP3-H2-HT + 1209 142 1681 1680 1682 # SOLV-417-TIP3-H1-HT SOLV-417-TIP3-OH2-OT SOLV-417-TIP3-H2-HT + 1210 142 1684 1683 1685 # SOLV-418-TIP3-H1-HT SOLV-418-TIP3-OH2-OT SOLV-418-TIP3-H2-HT + 1211 142 1687 1686 1688 # SOLV-419-TIP3-H1-HT SOLV-419-TIP3-OH2-OT SOLV-419-TIP3-H2-HT + 1212 142 1690 1689 1691 # SOLV-420-TIP3-H1-HT SOLV-420-TIP3-OH2-OT SOLV-420-TIP3-H2-HT + 1213 142 1693 1692 1694 # SOLV-421-TIP3-H1-HT SOLV-421-TIP3-OH2-OT SOLV-421-TIP3-H2-HT + 1214 142 1696 1695 1697 # SOLV-422-TIP3-H1-HT SOLV-422-TIP3-OH2-OT SOLV-422-TIP3-H2-HT + 1215 142 1699 1698 1700 # SOLV-423-TIP3-H1-HT SOLV-423-TIP3-OH2-OT SOLV-423-TIP3-H2-HT + 1216 142 1702 1701 1703 # SOLV-424-TIP3-H1-HT SOLV-424-TIP3-OH2-OT SOLV-424-TIP3-H2-HT + 1217 142 1705 1704 1706 # SOLV-425-TIP3-H1-HT SOLV-425-TIP3-OH2-OT SOLV-425-TIP3-H2-HT + 1218 142 1708 1707 1709 # SOLV-426-TIP3-H1-HT SOLV-426-TIP3-OH2-OT SOLV-426-TIP3-H2-HT + 1219 142 1711 1710 1712 # SOLV-427-TIP3-H1-HT SOLV-427-TIP3-OH2-OT SOLV-427-TIP3-H2-HT + 1220 142 1714 1713 1715 # SOLV-428-TIP3-H1-HT SOLV-428-TIP3-OH2-OT SOLV-428-TIP3-H2-HT + 1221 142 1717 1716 1718 # SOLV-429-TIP3-H1-HT SOLV-429-TIP3-OH2-OT SOLV-429-TIP3-H2-HT + 1222 142 1720 1719 1721 # SOLV-430-TIP3-H1-HT SOLV-430-TIP3-OH2-OT SOLV-430-TIP3-H2-HT + 1223 142 1723 1722 1724 # SOLV-431-TIP3-H1-HT SOLV-431-TIP3-OH2-OT SOLV-431-TIP3-H2-HT + 1224 142 1726 1725 1727 # SOLV-432-TIP3-H1-HT SOLV-432-TIP3-OH2-OT SOLV-432-TIP3-H2-HT + 1225 142 1729 1728 1730 # SOLV-433-TIP3-H1-HT SOLV-433-TIP3-OH2-OT SOLV-433-TIP3-H2-HT + 1226 142 1732 1731 1733 # SOLV-434-TIP3-H1-HT SOLV-434-TIP3-OH2-OT SOLV-434-TIP3-H2-HT + 1227 142 1735 1734 1736 # SOLV-435-TIP3-H1-HT SOLV-435-TIP3-OH2-OT SOLV-435-TIP3-H2-HT + 1228 142 1738 1737 1739 # SOLV-436-TIP3-H1-HT SOLV-436-TIP3-OH2-OT SOLV-436-TIP3-H2-HT + 1229 142 1741 1740 1742 # SOLV-437-TIP3-H1-HT SOLV-437-TIP3-OH2-OT SOLV-437-TIP3-H2-HT + 1230 142 1744 1743 1745 # SOLV-438-TIP3-H1-HT SOLV-438-TIP3-OH2-OT SOLV-438-TIP3-H2-HT + 1231 142 1747 1746 1748 # SOLV-439-TIP3-H1-HT SOLV-439-TIP3-OH2-OT SOLV-439-TIP3-H2-HT + 1232 142 1750 1749 1751 # SOLV-440-TIP3-H1-HT SOLV-440-TIP3-OH2-OT SOLV-440-TIP3-H2-HT + 1233 142 1753 1752 1754 # SOLV-441-TIP3-H1-HT SOLV-441-TIP3-OH2-OT SOLV-441-TIP3-H2-HT + 1234 142 1756 1755 1757 # SOLV-442-TIP3-H1-HT SOLV-442-TIP3-OH2-OT SOLV-442-TIP3-H2-HT + 1235 142 1759 1758 1760 # SOLV-443-TIP3-H1-HT SOLV-443-TIP3-OH2-OT SOLV-443-TIP3-H2-HT + 1236 142 1762 1761 1763 # SOLV-444-TIP3-H1-HT SOLV-444-TIP3-OH2-OT SOLV-444-TIP3-H2-HT + 1237 142 1765 1764 1766 # SOLV-445-TIP3-H1-HT SOLV-445-TIP3-OH2-OT SOLV-445-TIP3-H2-HT + 1238 142 1768 1767 1769 # SOLV-446-TIP3-H1-HT SOLV-446-TIP3-OH2-OT SOLV-446-TIP3-H2-HT + 1239 142 1771 1770 1772 # SOLV-447-TIP3-H1-HT SOLV-447-TIP3-OH2-OT SOLV-447-TIP3-H2-HT + 1240 142 1774 1773 1775 # SOLV-448-TIP3-H1-HT SOLV-448-TIP3-OH2-OT SOLV-448-TIP3-H2-HT + 1241 142 1777 1776 1778 # SOLV-449-TIP3-H1-HT SOLV-449-TIP3-OH2-OT SOLV-449-TIP3-H2-HT + 1242 142 1780 1779 1781 # SOLV-450-TIP3-H1-HT SOLV-450-TIP3-OH2-OT SOLV-450-TIP3-H2-HT + 1243 142 1783 1782 1784 # SOLV-451-TIP3-H1-HT SOLV-451-TIP3-OH2-OT SOLV-451-TIP3-H2-HT + 1244 142 1786 1785 1787 # SOLV-452-TIP3-H1-HT SOLV-452-TIP3-OH2-OT SOLV-452-TIP3-H2-HT + 1245 142 1789 1788 1790 # SOLV-453-TIP3-H1-HT SOLV-453-TIP3-OH2-OT SOLV-453-TIP3-H2-HT + 1246 142 1792 1791 1793 # SOLV-454-TIP3-H1-HT SOLV-454-TIP3-OH2-OT SOLV-454-TIP3-H2-HT + 1247 142 1795 1794 1796 # SOLV-455-TIP3-H1-HT SOLV-455-TIP3-OH2-OT SOLV-455-TIP3-H2-HT + 1248 142 1798 1797 1799 # SOLV-456-TIP3-H1-HT SOLV-456-TIP3-OH2-OT SOLV-456-TIP3-H2-HT + 1249 142 1801 1800 1802 # SOLV-457-TIP3-H1-HT SOLV-457-TIP3-OH2-OT SOLV-457-TIP3-H2-HT + 1250 142 1804 1803 1805 # SOLV-458-TIP3-H1-HT SOLV-458-TIP3-OH2-OT SOLV-458-TIP3-H2-HT + 1251 142 1807 1806 1808 # SOLV-459-TIP3-H1-HT SOLV-459-TIP3-OH2-OT SOLV-459-TIP3-H2-HT + 1252 142 1810 1809 1811 # SOLV-460-TIP3-H1-HT SOLV-460-TIP3-OH2-OT SOLV-460-TIP3-H2-HT + 1253 142 1813 1812 1814 # SOLV-461-TIP3-H1-HT SOLV-461-TIP3-OH2-OT SOLV-461-TIP3-H2-HT + 1254 142 1816 1815 1817 # SOLV-462-TIP3-H1-HT SOLV-462-TIP3-OH2-OT SOLV-462-TIP3-H2-HT + 1255 142 1819 1818 1820 # SOLV-463-TIP3-H1-HT SOLV-463-TIP3-OH2-OT SOLV-463-TIP3-H2-HT + 1256 142 1822 1821 1823 # SOLV-464-TIP3-H1-HT SOLV-464-TIP3-OH2-OT SOLV-464-TIP3-H2-HT + 1257 142 1825 1824 1826 # SOLV-465-TIP3-H1-HT SOLV-465-TIP3-OH2-OT SOLV-465-TIP3-H2-HT + 1258 142 1828 1827 1829 # SOLV-466-TIP3-H1-HT SOLV-466-TIP3-OH2-OT SOLV-466-TIP3-H2-HT + 1259 142 1831 1830 1832 # SOLV-467-TIP3-H1-HT SOLV-467-TIP3-OH2-OT SOLV-467-TIP3-H2-HT + 1260 142 1834 1833 1835 # SOLV-468-TIP3-H1-HT SOLV-468-TIP3-OH2-OT SOLV-468-TIP3-H2-HT + 1261 142 1837 1836 1838 # SOLV-469-TIP3-H1-HT SOLV-469-TIP3-OH2-OT SOLV-469-TIP3-H2-HT + 1262 142 1840 1839 1841 # SOLV-470-TIP3-H1-HT SOLV-470-TIP3-OH2-OT SOLV-470-TIP3-H2-HT + 1263 142 1843 1842 1844 # SOLV-471-TIP3-H1-HT SOLV-471-TIP3-OH2-OT SOLV-471-TIP3-H2-HT + 1264 142 1846 1845 1847 # SOLV-472-TIP3-H1-HT SOLV-472-TIP3-OH2-OT SOLV-472-TIP3-H2-HT + 1265 142 1849 1848 1850 # SOLV-473-TIP3-H1-HT SOLV-473-TIP3-OH2-OT SOLV-473-TIP3-H2-HT + 1266 142 1852 1851 1853 # SOLV-474-TIP3-H1-HT SOLV-474-TIP3-OH2-OT SOLV-474-TIP3-H2-HT + 1267 142 1855 1854 1856 # SOLV-475-TIP3-H1-HT SOLV-475-TIP3-OH2-OT SOLV-475-TIP3-H2-HT + 1268 142 1858 1857 1859 # SOLV-476-TIP3-H1-HT SOLV-476-TIP3-OH2-OT SOLV-476-TIP3-H2-HT + 1269 142 1861 1860 1862 # SOLV-477-TIP3-H1-HT SOLV-477-TIP3-OH2-OT SOLV-477-TIP3-H2-HT + 1270 142 1864 1863 1865 # SOLV-478-TIP3-H1-HT SOLV-478-TIP3-OH2-OT SOLV-478-TIP3-H2-HT + 1271 142 1867 1866 1868 # SOLV-479-TIP3-H1-HT SOLV-479-TIP3-OH2-OT SOLV-479-TIP3-H2-HT + 1272 142 1870 1869 1871 # SOLV-480-TIP3-H1-HT SOLV-480-TIP3-OH2-OT SOLV-480-TIP3-H2-HT + 1273 142 1873 1872 1874 # SOLV-481-TIP3-H1-HT SOLV-481-TIP3-OH2-OT SOLV-481-TIP3-H2-HT + 1274 142 1876 1875 1877 # SOLV-482-TIP3-H1-HT SOLV-482-TIP3-OH2-OT SOLV-482-TIP3-H2-HT + 1275 142 1879 1878 1880 # SOLV-483-TIP3-H1-HT SOLV-483-TIP3-OH2-OT SOLV-483-TIP3-H2-HT + 1276 142 1882 1881 1883 # SOLV-484-TIP3-H1-HT SOLV-484-TIP3-OH2-OT SOLV-484-TIP3-H2-HT + 1277 142 1885 1884 1886 # SOLV-485-TIP3-H1-HT SOLV-485-TIP3-OH2-OT SOLV-485-TIP3-H2-HT + 1278 142 1888 1887 1889 # SOLV-486-TIP3-H1-HT SOLV-486-TIP3-OH2-OT SOLV-486-TIP3-H2-HT + 1279 142 1891 1890 1892 # SOLV-487-TIP3-H1-HT SOLV-487-TIP3-OH2-OT SOLV-487-TIP3-H2-HT + 1280 142 1894 1893 1895 # SOLV-488-TIP3-H1-HT SOLV-488-TIP3-OH2-OT SOLV-488-TIP3-H2-HT + 1281 142 1897 1896 1898 # SOLV-489-TIP3-H1-HT SOLV-489-TIP3-OH2-OT SOLV-489-TIP3-H2-HT + 1282 142 1900 1899 1901 # SOLV-490-TIP3-H1-HT SOLV-490-TIP3-OH2-OT SOLV-490-TIP3-H2-HT + 1283 142 1903 1902 1904 # SOLV-491-TIP3-H1-HT SOLV-491-TIP3-OH2-OT SOLV-491-TIP3-H2-HT + 1284 142 1906 1905 1907 # SOLV-492-TIP3-H1-HT SOLV-492-TIP3-OH2-OT SOLV-492-TIP3-H2-HT + 1285 142 1909 1908 1910 # SOLV-493-TIP3-H1-HT SOLV-493-TIP3-OH2-OT SOLV-493-TIP3-H2-HT + 1286 142 1912 1911 1913 # SOLV-494-TIP3-H1-HT SOLV-494-TIP3-OH2-OT SOLV-494-TIP3-H2-HT + 1287 142 1915 1914 1916 # SOLV-495-TIP3-H1-HT SOLV-495-TIP3-OH2-OT SOLV-495-TIP3-H2-HT + 1288 142 1918 1917 1919 # SOLV-496-TIP3-H1-HT SOLV-496-TIP3-OH2-OT SOLV-496-TIP3-H2-HT + 1289 142 1921 1920 1922 # SOLV-497-TIP3-H1-HT SOLV-497-TIP3-OH2-OT SOLV-497-TIP3-H2-HT + 1290 142 1924 1923 1925 # SOLV-498-TIP3-H1-HT SOLV-498-TIP3-OH2-OT SOLV-498-TIP3-H2-HT + 1291 142 1927 1926 1928 # SOLV-499-TIP3-H1-HT SOLV-499-TIP3-OH2-OT SOLV-499-TIP3-H2-HT + 1292 142 1930 1929 1931 # SOLV-500-TIP3-H1-HT SOLV-500-TIP3-OH2-OT SOLV-500-TIP3-H2-HT + 1293 142 1933 1932 1934 # SOLV-501-TIP3-H1-HT SOLV-501-TIP3-OH2-OT SOLV-501-TIP3-H2-HT + 1294 142 1936 1935 1937 # SOLV-502-TIP3-H1-HT SOLV-502-TIP3-OH2-OT SOLV-502-TIP3-H2-HT + 1295 142 1939 1938 1940 # SOLV-503-TIP3-H1-HT SOLV-503-TIP3-OH2-OT SOLV-503-TIP3-H2-HT + 1296 142 1942 1941 1943 # SOLV-504-TIP3-H1-HT SOLV-504-TIP3-OH2-OT SOLV-504-TIP3-H2-HT + 1297 142 1945 1944 1946 # SOLV-505-TIP3-H1-HT SOLV-505-TIP3-OH2-OT SOLV-505-TIP3-H2-HT + 1298 142 1948 1947 1949 # SOLV-506-TIP3-H1-HT SOLV-506-TIP3-OH2-OT SOLV-506-TIP3-H2-HT + 1299 142 1951 1950 1952 # SOLV-507-TIP3-H1-HT SOLV-507-TIP3-OH2-OT SOLV-507-TIP3-H2-HT + 1300 142 1954 1953 1955 # SOLV-508-TIP3-H1-HT SOLV-508-TIP3-OH2-OT SOLV-508-TIP3-H2-HT + 1301 142 1957 1956 1958 # SOLV-509-TIP3-H1-HT SOLV-509-TIP3-OH2-OT SOLV-509-TIP3-H2-HT + 1302 142 1960 1959 1961 # SOLV-510-TIP3-H1-HT SOLV-510-TIP3-OH2-OT SOLV-510-TIP3-H2-HT + 1303 142 1963 1962 1964 # SOLV-511-TIP3-H1-HT SOLV-511-TIP3-OH2-OT SOLV-511-TIP3-H2-HT + 1304 142 1966 1965 1967 # SOLV-512-TIP3-H1-HT SOLV-512-TIP3-OH2-OT SOLV-512-TIP3-H2-HT + 1305 142 1969 1968 1970 # SOLV-513-TIP3-H1-HT SOLV-513-TIP3-OH2-OT SOLV-513-TIP3-H2-HT + 1306 142 1972 1971 1973 # SOLV-514-TIP3-H1-HT SOLV-514-TIP3-OH2-OT SOLV-514-TIP3-H2-HT + 1307 142 1975 1974 1976 # SOLV-515-TIP3-H1-HT SOLV-515-TIP3-OH2-OT SOLV-515-TIP3-H2-HT + 1308 142 1978 1977 1979 # SOLV-516-TIP3-H1-HT SOLV-516-TIP3-OH2-OT SOLV-516-TIP3-H2-HT + 1309 142 1981 1980 1982 # SOLV-517-TIP3-H1-HT SOLV-517-TIP3-OH2-OT SOLV-517-TIP3-H2-HT + 1310 142 1984 1983 1985 # SOLV-518-TIP3-H1-HT SOLV-518-TIP3-OH2-OT SOLV-518-TIP3-H2-HT + 1311 142 1987 1986 1988 # SOLV-519-TIP3-H1-HT SOLV-519-TIP3-OH2-OT SOLV-519-TIP3-H2-HT + 1312 142 1990 1989 1991 # SOLV-520-TIP3-H1-HT SOLV-520-TIP3-OH2-OT SOLV-520-TIP3-H2-HT + 1313 142 1993 1992 1994 # SOLV-521-TIP3-H1-HT SOLV-521-TIP3-OH2-OT SOLV-521-TIP3-H2-HT + 1314 142 1996 1995 1997 # SOLV-522-TIP3-H1-HT SOLV-522-TIP3-OH2-OT SOLV-522-TIP3-H2-HT + 1315 142 1999 1998 2000 # SOLV-523-TIP3-H1-HT SOLV-523-TIP3-OH2-OT SOLV-523-TIP3-H2-HT + 1316 142 2002 2001 2003 # SOLV-524-TIP3-H1-HT SOLV-524-TIP3-OH2-OT SOLV-524-TIP3-H2-HT + 1317 142 2005 2004 2006 # SOLV-525-TIP3-H1-HT SOLV-525-TIP3-OH2-OT SOLV-525-TIP3-H2-HT + 1318 142 2008 2007 2009 # SOLV-526-TIP3-H1-HT SOLV-526-TIP3-OH2-OT SOLV-526-TIP3-H2-HT + 1319 142 2011 2010 2012 # SOLV-527-TIP3-H1-HT SOLV-527-TIP3-OH2-OT SOLV-527-TIP3-H2-HT + 1320 142 2014 2013 2015 # SOLV-528-TIP3-H1-HT SOLV-528-TIP3-OH2-OT SOLV-528-TIP3-H2-HT + 1321 142 2017 2016 2018 # SOLV-529-TIP3-H1-HT SOLV-529-TIP3-OH2-OT SOLV-529-TIP3-H2-HT + 1322 142 2020 2019 2021 # SOLV-530-TIP3-H1-HT SOLV-530-TIP3-OH2-OT SOLV-530-TIP3-H2-HT + 1323 142 2023 2022 2024 # SOLV-531-TIP3-H1-HT SOLV-531-TIP3-OH2-OT SOLV-531-TIP3-H2-HT + 1324 142 2026 2025 2027 # SOLV-532-TIP3-H1-HT SOLV-532-TIP3-OH2-OT SOLV-532-TIP3-H2-HT + 1325 142 2029 2028 2030 # SOLV-533-TIP3-H1-HT SOLV-533-TIP3-OH2-OT SOLV-533-TIP3-H2-HT + 1326 142 2032 2031 2033 # SOLV-534-TIP3-H1-HT SOLV-534-TIP3-OH2-OT SOLV-534-TIP3-H2-HT + 1327 142 2035 2034 2036 # SOLV-535-TIP3-H1-HT SOLV-535-TIP3-OH2-OT SOLV-535-TIP3-H2-HT + 1328 142 2038 2037 2039 # SOLV-536-TIP3-H1-HT SOLV-536-TIP3-OH2-OT SOLV-536-TIP3-H2-HT + 1329 142 2041 2040 2042 # SOLV-537-TIP3-H1-HT SOLV-537-TIP3-OH2-OT SOLV-537-TIP3-H2-HT + 1330 142 2044 2043 2045 # SOLV-538-TIP3-H1-HT SOLV-538-TIP3-OH2-OT SOLV-538-TIP3-H2-HT + 1331 142 2047 2046 2048 # SOLV-539-TIP3-H1-HT SOLV-539-TIP3-OH2-OT SOLV-539-TIP3-H2-HT + 1332 142 2050 2049 2051 # SOLV-540-TIP3-H1-HT SOLV-540-TIP3-OH2-OT SOLV-540-TIP3-H2-HT + 1333 142 2053 2052 2054 # SOLV-541-TIP3-H1-HT SOLV-541-TIP3-OH2-OT SOLV-541-TIP3-H2-HT + 1334 142 2056 2055 2057 # SOLV-542-TIP3-H1-HT SOLV-542-TIP3-OH2-OT SOLV-542-TIP3-H2-HT + 1335 142 2059 2058 2060 # SOLV-543-TIP3-H1-HT SOLV-543-TIP3-OH2-OT SOLV-543-TIP3-H2-HT + 1336 142 2062 2061 2063 # SOLV-544-TIP3-H1-HT SOLV-544-TIP3-OH2-OT SOLV-544-TIP3-H2-HT + 1337 142 2065 2064 2066 # SOLV-545-TIP3-H1-HT SOLV-545-TIP3-OH2-OT SOLV-545-TIP3-H2-HT + 1338 142 2068 2067 2069 # SOLV-546-TIP3-H1-HT SOLV-546-TIP3-OH2-OT SOLV-546-TIP3-H2-HT + 1339 142 2071 2070 2072 # SOLV-547-TIP3-H1-HT SOLV-547-TIP3-OH2-OT SOLV-547-TIP3-H2-HT + 1340 142 2074 2073 2075 # SOLV-548-TIP3-H1-HT SOLV-548-TIP3-OH2-OT SOLV-548-TIP3-H2-HT + 1341 142 2077 2076 2078 # SOLV-549-TIP3-H1-HT SOLV-549-TIP3-OH2-OT SOLV-549-TIP3-H2-HT + 1342 142 2080 2079 2081 # SOLV-550-TIP3-H1-HT SOLV-550-TIP3-OH2-OT SOLV-550-TIP3-H2-HT + 1343 142 2083 2082 2084 # SOLV-551-TIP3-H1-HT SOLV-551-TIP3-OH2-OT SOLV-551-TIP3-H2-HT + 1344 142 2086 2085 2087 # SOLV-552-TIP3-H1-HT SOLV-552-TIP3-OH2-OT SOLV-552-TIP3-H2-HT + 1345 142 2089 2088 2090 # SOLV-553-TIP3-H1-HT SOLV-553-TIP3-OH2-OT SOLV-553-TIP3-H2-HT + 1346 142 2092 2091 2093 # SOLV-554-TIP3-H1-HT SOLV-554-TIP3-OH2-OT SOLV-554-TIP3-H2-HT + 1347 142 2095 2094 2096 # SOLV-555-TIP3-H1-HT SOLV-555-TIP3-OH2-OT SOLV-555-TIP3-H2-HT + 1348 142 2098 2097 2099 # SOLV-556-TIP3-H1-HT SOLV-556-TIP3-OH2-OT SOLV-556-TIP3-H2-HT + 1349 142 2101 2100 2102 # SOLV-557-TIP3-H1-HT SOLV-557-TIP3-OH2-OT SOLV-557-TIP3-H2-HT + 1350 142 2104 2103 2105 # SOLV-558-TIP3-H1-HT SOLV-558-TIP3-OH2-OT SOLV-558-TIP3-H2-HT + 1351 142 2107 2106 2108 # SOLV-559-TIP3-H1-HT SOLV-559-TIP3-OH2-OT SOLV-559-TIP3-H2-HT + 1352 142 2110 2109 2111 # SOLV-560-TIP3-H1-HT SOLV-560-TIP3-OH2-OT SOLV-560-TIP3-H2-HT + 1353 142 2113 2112 2114 # SOLV-561-TIP3-H1-HT SOLV-561-TIP3-OH2-OT SOLV-561-TIP3-H2-HT + 1354 142 2116 2115 2117 # SOLV-562-TIP3-H1-HT SOLV-562-TIP3-OH2-OT SOLV-562-TIP3-H2-HT + 1355 142 2119 2118 2120 # SOLV-563-TIP3-H1-HT SOLV-563-TIP3-OH2-OT SOLV-563-TIP3-H2-HT + 1356 142 2122 2121 2123 # SOLV-564-TIP3-H1-HT SOLV-564-TIP3-OH2-OT SOLV-564-TIP3-H2-HT + 1357 142 2125 2124 2126 # SOLV-565-TIP3-H1-HT SOLV-565-TIP3-OH2-OT SOLV-565-TIP3-H2-HT + 1358 142 2128 2127 2129 # SOLV-566-TIP3-H1-HT SOLV-566-TIP3-OH2-OT SOLV-566-TIP3-H2-HT + 1359 142 2131 2130 2132 # SOLV-567-TIP3-H1-HT SOLV-567-TIP3-OH2-OT SOLV-567-TIP3-H2-HT + 1360 142 2134 2133 2135 # SOLV-568-TIP3-H1-HT SOLV-568-TIP3-OH2-OT SOLV-568-TIP3-H2-HT + 1361 142 2137 2136 2138 # SOLV-569-TIP3-H1-HT SOLV-569-TIP3-OH2-OT SOLV-569-TIP3-H2-HT + 1362 142 2140 2139 2141 # SOLV-570-TIP3-H1-HT SOLV-570-TIP3-OH2-OT SOLV-570-TIP3-H2-HT + 1363 142 2143 2142 2144 # SOLV-571-TIP3-H1-HT SOLV-571-TIP3-OH2-OT SOLV-571-TIP3-H2-HT + 1364 142 2146 2145 2147 # SOLV-572-TIP3-H1-HT SOLV-572-TIP3-OH2-OT SOLV-572-TIP3-H2-HT + 1365 142 2149 2148 2150 # SOLV-573-TIP3-H1-HT SOLV-573-TIP3-OH2-OT SOLV-573-TIP3-H2-HT + 1366 142 2152 2151 2153 # SOLV-574-TIP3-H1-HT SOLV-574-TIP3-OH2-OT SOLV-574-TIP3-H2-HT + 1367 142 2155 2154 2156 # SOLV-575-TIP3-H1-HT SOLV-575-TIP3-OH2-OT SOLV-575-TIP3-H2-HT + 1368 142 2158 2157 2159 # SOLV-576-TIP3-H1-HT SOLV-576-TIP3-OH2-OT SOLV-576-TIP3-H2-HT + 1369 142 2161 2160 2162 # SOLV-577-TIP3-H1-HT SOLV-577-TIP3-OH2-OT SOLV-577-TIP3-H2-HT + 1370 142 2164 2163 2165 # SOLV-578-TIP3-H1-HT SOLV-578-TIP3-OH2-OT SOLV-578-TIP3-H2-HT + 1371 142 2167 2166 2168 # SOLV-579-TIP3-H1-HT SOLV-579-TIP3-OH2-OT SOLV-579-TIP3-H2-HT + 1372 142 2170 2169 2171 # SOLV-580-TIP3-H1-HT SOLV-580-TIP3-OH2-OT SOLV-580-TIP3-H2-HT + 1373 142 2173 2172 2174 # SOLV-581-TIP3-H1-HT SOLV-581-TIP3-OH2-OT SOLV-581-TIP3-H2-HT + 1374 142 2176 2175 2177 # SOLV-582-TIP3-H1-HT SOLV-582-TIP3-OH2-OT SOLV-582-TIP3-H2-HT + 1375 142 2179 2178 2180 # SOLV-583-TIP3-H1-HT SOLV-583-TIP3-OH2-OT SOLV-583-TIP3-H2-HT + 1376 142 2182 2181 2183 # SOLV-584-TIP3-H1-HT SOLV-584-TIP3-OH2-OT SOLV-584-TIP3-H2-HT + 1377 142 2185 2184 2186 # SOLV-585-TIP3-H1-HT SOLV-585-TIP3-OH2-OT SOLV-585-TIP3-H2-HT + 1378 142 2188 2187 2189 # SOLV-586-TIP3-H1-HT SOLV-586-TIP3-OH2-OT SOLV-586-TIP3-H2-HT + 1379 142 2191 2190 2192 # SOLV-587-TIP3-H1-HT SOLV-587-TIP3-OH2-OT SOLV-587-TIP3-H2-HT + 1380 142 2194 2193 2195 # SOLV-588-TIP3-H1-HT SOLV-588-TIP3-OH2-OT SOLV-588-TIP3-H2-HT + 1381 142 2197 2196 2198 # SOLV-589-TIP3-H1-HT SOLV-589-TIP3-OH2-OT SOLV-589-TIP3-H2-HT + 1382 142 2200 2199 2201 # SOLV-590-TIP3-H1-HT SOLV-590-TIP3-OH2-OT SOLV-590-TIP3-H2-HT + 1383 142 2203 2202 2204 # SOLV-591-TIP3-H1-HT SOLV-591-TIP3-OH2-OT SOLV-591-TIP3-H2-HT + 1384 142 2206 2205 2207 # SOLV-592-TIP3-H1-HT SOLV-592-TIP3-OH2-OT SOLV-592-TIP3-H2-HT + 1385 142 2209 2208 2210 # SOLV-593-TIP3-H1-HT SOLV-593-TIP3-OH2-OT SOLV-593-TIP3-H2-HT + 1386 142 2212 2211 2213 # SOLV-594-TIP3-H1-HT SOLV-594-TIP3-OH2-OT SOLV-594-TIP3-H2-HT + 1387 142 2215 2214 2216 # SOLV-595-TIP3-H1-HT SOLV-595-TIP3-OH2-OT SOLV-595-TIP3-H2-HT + 1388 142 2218 2217 2219 # SOLV-596-TIP3-H1-HT SOLV-596-TIP3-OH2-OT SOLV-596-TIP3-H2-HT + 1389 142 2221 2220 2222 # SOLV-597-TIP3-H1-HT SOLV-597-TIP3-OH2-OT SOLV-597-TIP3-H2-HT + 1390 142 2224 2223 2225 # SOLV-598-TIP3-H1-HT SOLV-598-TIP3-OH2-OT SOLV-598-TIP3-H2-HT + 1391 142 2227 2226 2228 # SOLV-599-TIP3-H1-HT SOLV-599-TIP3-OH2-OT SOLV-599-TIP3-H2-HT + 1392 142 2230 2229 2231 # SOLV-600-TIP3-H1-HT SOLV-600-TIP3-OH2-OT SOLV-600-TIP3-H2-HT + 1393 142 2233 2232 2234 # SOLV-601-TIP3-H1-HT SOLV-601-TIP3-OH2-OT SOLV-601-TIP3-H2-HT + 1394 142 2236 2235 2237 # SOLV-602-TIP3-H1-HT SOLV-602-TIP3-OH2-OT SOLV-602-TIP3-H2-HT + 1395 142 2239 2238 2240 # SOLV-603-TIP3-H1-HT SOLV-603-TIP3-OH2-OT SOLV-603-TIP3-H2-HT + 1396 142 2242 2241 2243 # SOLV-604-TIP3-H1-HT SOLV-604-TIP3-OH2-OT SOLV-604-TIP3-H2-HT + 1397 142 2245 2244 2246 # SOLV-605-TIP3-H1-HT SOLV-605-TIP3-OH2-OT SOLV-605-TIP3-H2-HT + 1398 142 2248 2247 2249 # SOLV-606-TIP3-H1-HT SOLV-606-TIP3-OH2-OT SOLV-606-TIP3-H2-HT + 1399 142 2251 2250 2252 # SOLV-607-TIP3-H1-HT SOLV-607-TIP3-OH2-OT SOLV-607-TIP3-H2-HT + 1400 142 2254 2253 2255 # SOLV-608-TIP3-H1-HT SOLV-608-TIP3-OH2-OT SOLV-608-TIP3-H2-HT + 1401 142 2257 2256 2258 # SOLV-609-TIP3-H1-HT SOLV-609-TIP3-OH2-OT SOLV-609-TIP3-H2-HT + 1402 142 2260 2259 2261 # SOLV-610-TIP3-H1-HT SOLV-610-TIP3-OH2-OT SOLV-610-TIP3-H2-HT + 1403 142 2263 2262 2264 # SOLV-611-TIP3-H1-HT SOLV-611-TIP3-OH2-OT SOLV-611-TIP3-H2-HT + 1404 142 2266 2265 2267 # SOLV-612-TIP3-H1-HT SOLV-612-TIP3-OH2-OT SOLV-612-TIP3-H2-HT + 1405 142 2269 2268 2270 # SOLV-613-TIP3-H1-HT SOLV-613-TIP3-OH2-OT SOLV-613-TIP3-H2-HT + 1406 142 2272 2271 2273 # SOLV-614-TIP3-H1-HT SOLV-614-TIP3-OH2-OT SOLV-614-TIP3-H2-HT + 1407 142 2275 2274 2276 # SOLV-615-TIP3-H1-HT SOLV-615-TIP3-OH2-OT SOLV-615-TIP3-H2-HT + 1408 142 2278 2277 2279 # SOLV-616-TIP3-H1-HT SOLV-616-TIP3-OH2-OT SOLV-616-TIP3-H2-HT + 1409 142 2281 2280 2282 # SOLV-617-TIP3-H1-HT SOLV-617-TIP3-OH2-OT SOLV-617-TIP3-H2-HT + 1410 142 2284 2283 2285 # SOLV-618-TIP3-H1-HT SOLV-618-TIP3-OH2-OT SOLV-618-TIP3-H2-HT + 1411 142 2287 2286 2288 # SOLV-619-TIP3-H1-HT SOLV-619-TIP3-OH2-OT SOLV-619-TIP3-H2-HT + 1412 142 2290 2289 2291 # SOLV-620-TIP3-H1-HT SOLV-620-TIP3-OH2-OT SOLV-620-TIP3-H2-HT + 1413 142 2293 2292 2294 # SOLV-621-TIP3-H1-HT SOLV-621-TIP3-OH2-OT SOLV-621-TIP3-H2-HT + 1414 142 2296 2295 2297 # SOLV-622-TIP3-H1-HT SOLV-622-TIP3-OH2-OT SOLV-622-TIP3-H2-HT + 1415 142 2299 2298 2300 # SOLV-623-TIP3-H1-HT SOLV-623-TIP3-OH2-OT SOLV-623-TIP3-H2-HT + 1416 142 2302 2301 2303 # SOLV-624-TIP3-H1-HT SOLV-624-TIP3-OH2-OT SOLV-624-TIP3-H2-HT + 1417 142 2305 2304 2306 # SOLV-625-TIP3-H1-HT SOLV-625-TIP3-OH2-OT SOLV-625-TIP3-H2-HT + 1418 142 2308 2307 2309 # SOLV-626-TIP3-H1-HT SOLV-626-TIP3-OH2-OT SOLV-626-TIP3-H2-HT + 1419 142 2311 2310 2312 # SOLV-627-TIP3-H1-HT SOLV-627-TIP3-OH2-OT SOLV-627-TIP3-H2-HT + 1420 142 2314 2313 2315 # SOLV-628-TIP3-H1-HT SOLV-628-TIP3-OH2-OT SOLV-628-TIP3-H2-HT + 1421 142 2317 2316 2318 # SOLV-629-TIP3-H1-HT SOLV-629-TIP3-OH2-OT SOLV-629-TIP3-H2-HT + 1422 142 2320 2319 2321 # SOLV-630-TIP3-H1-HT SOLV-630-TIP3-OH2-OT SOLV-630-TIP3-H2-HT + 1423 142 2323 2322 2324 # SOLV-631-TIP3-H1-HT SOLV-631-TIP3-OH2-OT SOLV-631-TIP3-H2-HT + 1424 142 2326 2325 2327 # SOLV-632-TIP3-H1-HT SOLV-632-TIP3-OH2-OT SOLV-632-TIP3-H2-HT + 1425 142 2329 2328 2330 # SOLV-633-TIP3-H1-HT SOLV-633-TIP3-OH2-OT SOLV-633-TIP3-H2-HT + 1426 142 2332 2331 2333 # SOLV-634-TIP3-H1-HT SOLV-634-TIP3-OH2-OT SOLV-634-TIP3-H2-HT + 1427 142 2335 2334 2336 # SOLV-635-TIP3-H1-HT SOLV-635-TIP3-OH2-OT SOLV-635-TIP3-H2-HT + 1428 142 2338 2337 2339 # SOLV-636-TIP3-H1-HT SOLV-636-TIP3-OH2-OT SOLV-636-TIP3-H2-HT + 1429 142 2341 2340 2342 # SOLV-637-TIP3-H1-HT SOLV-637-TIP3-OH2-OT SOLV-637-TIP3-H2-HT + 1430 142 2344 2343 2345 # SOLV-638-TIP3-H1-HT SOLV-638-TIP3-OH2-OT SOLV-638-TIP3-H2-HT + 1431 142 2347 2346 2348 # SOLV-639-TIP3-H1-HT SOLV-639-TIP3-OH2-OT SOLV-639-TIP3-H2-HT + 1432 142 2350 2349 2351 # SOLV-640-TIP3-H1-HT SOLV-640-TIP3-OH2-OT SOLV-640-TIP3-H2-HT + 1433 142 2353 2352 2354 # SOLV-641-TIP3-H1-HT SOLV-641-TIP3-OH2-OT SOLV-641-TIP3-H2-HT + 1434 142 2356 2355 2357 # SOLV-642-TIP3-H1-HT SOLV-642-TIP3-OH2-OT SOLV-642-TIP3-H2-HT + 1435 142 2359 2358 2360 # SOLV-643-TIP3-H1-HT SOLV-643-TIP3-OH2-OT SOLV-643-TIP3-H2-HT + 1436 142 2362 2361 2363 # SOLV-644-TIP3-H1-HT SOLV-644-TIP3-OH2-OT SOLV-644-TIP3-H2-HT + 1437 142 2365 2364 2366 # SOLV-645-TIP3-H1-HT SOLV-645-TIP3-OH2-OT SOLV-645-TIP3-H2-HT + 1438 142 2368 2367 2369 # SOLV-646-TIP3-H1-HT SOLV-646-TIP3-OH2-OT SOLV-646-TIP3-H2-HT + 1439 142 2371 2370 2372 # SOLV-647-TIP3-H1-HT SOLV-647-TIP3-OH2-OT SOLV-647-TIP3-H2-HT + 1440 142 2374 2373 2375 # SOLV-648-TIP3-H1-HT SOLV-648-TIP3-OH2-OT SOLV-648-TIP3-H2-HT + 1441 142 2377 2376 2378 # SOLV-649-TIP3-H1-HT SOLV-649-TIP3-OH2-OT SOLV-649-TIP3-H2-HT + 1442 142 2380 2379 2381 # SOLV-650-TIP3-H1-HT SOLV-650-TIP3-OH2-OT SOLV-650-TIP3-H2-HT + 1443 142 2383 2382 2384 # SOLV-651-TIP3-H1-HT SOLV-651-TIP3-OH2-OT SOLV-651-TIP3-H2-HT + 1444 142 2386 2385 2387 # SOLV-652-TIP3-H1-HT SOLV-652-TIP3-OH2-OT SOLV-652-TIP3-H2-HT + 1445 142 2389 2388 2390 # SOLV-653-TIP3-H1-HT SOLV-653-TIP3-OH2-OT SOLV-653-TIP3-H2-HT + 1446 142 2392 2391 2393 # SOLV-654-TIP3-H1-HT SOLV-654-TIP3-OH2-OT SOLV-654-TIP3-H2-HT + 1447 142 2395 2394 2396 # SOLV-655-TIP3-H1-HT SOLV-655-TIP3-OH2-OT SOLV-655-TIP3-H2-HT + 1448 142 2398 2397 2399 # SOLV-656-TIP3-H1-HT SOLV-656-TIP3-OH2-OT SOLV-656-TIP3-H2-HT + 1449 142 2401 2400 2402 # SOLV-657-TIP3-H1-HT SOLV-657-TIP3-OH2-OT SOLV-657-TIP3-H2-HT + 1450 142 2404 2403 2405 # SOLV-658-TIP3-H1-HT SOLV-658-TIP3-OH2-OT SOLV-658-TIP3-H2-HT + 1451 142 2407 2406 2408 # SOLV-659-TIP3-H1-HT SOLV-659-TIP3-OH2-OT SOLV-659-TIP3-H2-HT + 1452 142 2410 2409 2411 # SOLV-660-TIP3-H1-HT SOLV-660-TIP3-OH2-OT SOLV-660-TIP3-H2-HT + 1453 142 2413 2412 2414 # SOLV-661-TIP3-H1-HT SOLV-661-TIP3-OH2-OT SOLV-661-TIP3-H2-HT + 1454 142 2416 2415 2417 # SOLV-662-TIP3-H1-HT SOLV-662-TIP3-OH2-OT SOLV-662-TIP3-H2-HT + 1455 142 2419 2418 2420 # SOLV-663-TIP3-H1-HT SOLV-663-TIP3-OH2-OT SOLV-663-TIP3-H2-HT + 1456 142 2422 2421 2423 # SOLV-664-TIP3-H1-HT SOLV-664-TIP3-OH2-OT SOLV-664-TIP3-H2-HT + 1457 142 2425 2424 2426 # SOLV-665-TIP3-H1-HT SOLV-665-TIP3-OH2-OT SOLV-665-TIP3-H2-HT + 1458 142 2428 2427 2429 # SOLV-666-TIP3-H1-HT SOLV-666-TIP3-OH2-OT SOLV-666-TIP3-H2-HT + 1459 142 2431 2430 2432 # SOLV-667-TIP3-H1-HT SOLV-667-TIP3-OH2-OT SOLV-667-TIP3-H2-HT + 1460 142 2434 2433 2435 # SOLV-668-TIP3-H1-HT SOLV-668-TIP3-OH2-OT SOLV-668-TIP3-H2-HT + 1461 142 2437 2436 2438 # SOLV-669-TIP3-H1-HT SOLV-669-TIP3-OH2-OT SOLV-669-TIP3-H2-HT + 1462 142 2440 2439 2441 # SOLV-670-TIP3-H1-HT SOLV-670-TIP3-OH2-OT SOLV-670-TIP3-H2-HT + 1463 142 2443 2442 2444 # SOLV-671-TIP3-H1-HT SOLV-671-TIP3-OH2-OT SOLV-671-TIP3-H2-HT + 1464 142 2446 2445 2447 # SOLV-672-TIP3-H1-HT SOLV-672-TIP3-OH2-OT SOLV-672-TIP3-H2-HT + 1465 142 2449 2448 2450 # SOLV-673-TIP3-H1-HT SOLV-673-TIP3-OH2-OT SOLV-673-TIP3-H2-HT + 1466 142 2452 2451 2453 # SOLV-674-TIP3-H1-HT SOLV-674-TIP3-OH2-OT SOLV-674-TIP3-H2-HT + 1467 142 2455 2454 2456 # SOLV-675-TIP3-H1-HT SOLV-675-TIP3-OH2-OT SOLV-675-TIP3-H2-HT + 1468 142 2458 2457 2459 # SOLV-676-TIP3-H1-HT SOLV-676-TIP3-OH2-OT SOLV-676-TIP3-H2-HT + 1469 142 2461 2460 2462 # SOLV-677-TIP3-H1-HT SOLV-677-TIP3-OH2-OT SOLV-677-TIP3-H2-HT + 1470 142 2464 2463 2465 # SOLV-678-TIP3-H1-HT SOLV-678-TIP3-OH2-OT SOLV-678-TIP3-H2-HT + 1471 142 2467 2466 2468 # SOLV-679-TIP3-H1-HT SOLV-679-TIP3-OH2-OT SOLV-679-TIP3-H2-HT + 1472 142 2470 2469 2471 # SOLV-680-TIP3-H1-HT SOLV-680-TIP3-OH2-OT SOLV-680-TIP3-H2-HT + 1473 142 2473 2472 2474 # SOLV-681-TIP3-H1-HT SOLV-681-TIP3-OH2-OT SOLV-681-TIP3-H2-HT + 1474 142 2476 2475 2477 # SOLV-682-TIP3-H1-HT SOLV-682-TIP3-OH2-OT SOLV-682-TIP3-H2-HT + 1475 142 2479 2478 2480 # SOLV-683-TIP3-H1-HT SOLV-683-TIP3-OH2-OT SOLV-683-TIP3-H2-HT + 1476 142 2482 2481 2483 # SOLV-684-TIP3-H1-HT SOLV-684-TIP3-OH2-OT SOLV-684-TIP3-H2-HT + 1477 142 2485 2484 2486 # SOLV-685-TIP3-H1-HT SOLV-685-TIP3-OH2-OT SOLV-685-TIP3-H2-HT + 1478 142 2488 2487 2489 # SOLV-686-TIP3-H1-HT SOLV-686-TIP3-OH2-OT SOLV-686-TIP3-H2-HT + 1479 142 2491 2490 2492 # SOLV-687-TIP3-H1-HT SOLV-687-TIP3-OH2-OT SOLV-687-TIP3-H2-HT + 1480 142 2494 2493 2495 # SOLV-688-TIP3-H1-HT SOLV-688-TIP3-OH2-OT SOLV-688-TIP3-H2-HT + 1481 142 2497 2496 2498 # SOLV-689-TIP3-H1-HT SOLV-689-TIP3-OH2-OT SOLV-689-TIP3-H2-HT + 1482 142 2500 2499 2501 # SOLV-690-TIP3-H1-HT SOLV-690-TIP3-OH2-OT SOLV-690-TIP3-H2-HT + 1483 142 2503 2502 2504 # SOLV-691-TIP3-H1-HT SOLV-691-TIP3-OH2-OT SOLV-691-TIP3-H2-HT + 1484 142 2506 2505 2507 # SOLV-692-TIP3-H1-HT SOLV-692-TIP3-OH2-OT SOLV-692-TIP3-H2-HT + 1485 142 2509 2508 2510 # SOLV-693-TIP3-H1-HT SOLV-693-TIP3-OH2-OT SOLV-693-TIP3-H2-HT + 1486 142 2512 2511 2513 # SOLV-694-TIP3-H1-HT SOLV-694-TIP3-OH2-OT SOLV-694-TIP3-H2-HT + 1487 142 2515 2514 2516 # SOLV-695-TIP3-H1-HT SOLV-695-TIP3-OH2-OT SOLV-695-TIP3-H2-HT + 1488 142 2518 2517 2519 # SOLV-696-TIP3-H1-HT SOLV-696-TIP3-OH2-OT SOLV-696-TIP3-H2-HT + 1489 142 2521 2520 2522 # SOLV-697-TIP3-H1-HT SOLV-697-TIP3-OH2-OT SOLV-697-TIP3-H2-HT + 1490 142 2524 2523 2525 # SOLV-698-TIP3-H1-HT SOLV-698-TIP3-OH2-OT SOLV-698-TIP3-H2-HT + 1491 142 2527 2526 2528 # SOLV-699-TIP3-H1-HT SOLV-699-TIP3-OH2-OT SOLV-699-TIP3-H2-HT + 1492 142 2530 2529 2531 # SOLV-700-TIP3-H1-HT SOLV-700-TIP3-OH2-OT SOLV-700-TIP3-H2-HT + 1493 142 2533 2532 2534 # SOLV-701-TIP3-H1-HT SOLV-701-TIP3-OH2-OT SOLV-701-TIP3-H2-HT + 1494 142 2536 2535 2537 # SOLV-702-TIP3-H1-HT SOLV-702-TIP3-OH2-OT SOLV-702-TIP3-H2-HT + 1495 142 2539 2538 2540 # SOLV-703-TIP3-H1-HT SOLV-703-TIP3-OH2-OT SOLV-703-TIP3-H2-HT + 1496 142 2542 2541 2543 # SOLV-704-TIP3-H1-HT SOLV-704-TIP3-OH2-OT SOLV-704-TIP3-H2-HT + 1497 142 2545 2544 2546 # SOLV-705-TIP3-H1-HT SOLV-705-TIP3-OH2-OT SOLV-705-TIP3-H2-HT + 1498 142 2548 2547 2549 # SOLV-706-TIP3-H1-HT SOLV-706-TIP3-OH2-OT SOLV-706-TIP3-H2-HT + 1499 142 2551 2550 2552 # SOLV-707-TIP3-H1-HT SOLV-707-TIP3-OH2-OT SOLV-707-TIP3-H2-HT + 1500 142 2554 2553 2555 # SOLV-708-TIP3-H1-HT SOLV-708-TIP3-OH2-OT SOLV-708-TIP3-H2-HT + 1501 142 2557 2556 2558 # SOLV-709-TIP3-H1-HT SOLV-709-TIP3-OH2-OT SOLV-709-TIP3-H2-HT + 1502 142 2560 2559 2561 # SOLV-710-TIP3-H1-HT SOLV-710-TIP3-OH2-OT SOLV-710-TIP3-H2-HT + 1503 142 2563 2562 2564 # SOLV-711-TIP3-H1-HT SOLV-711-TIP3-OH2-OT SOLV-711-TIP3-H2-HT + 1504 142 2566 2565 2567 # SOLV-712-TIP3-H1-HT SOLV-712-TIP3-OH2-OT SOLV-712-TIP3-H2-HT + 1505 142 2569 2568 2570 # SOLV-713-TIP3-H1-HT SOLV-713-TIP3-OH2-OT SOLV-713-TIP3-H2-HT + 1506 142 2572 2571 2573 # SOLV-714-TIP3-H1-HT SOLV-714-TIP3-OH2-OT SOLV-714-TIP3-H2-HT + 1507 142 2575 2574 2576 # SOLV-715-TIP3-H1-HT SOLV-715-TIP3-OH2-OT SOLV-715-TIP3-H2-HT + 1508 142 2578 2577 2579 # SOLV-716-TIP3-H1-HT SOLV-716-TIP3-OH2-OT SOLV-716-TIP3-H2-HT + 1509 142 2581 2580 2582 # SOLV-717-TIP3-H1-HT SOLV-717-TIP3-OH2-OT SOLV-717-TIP3-H2-HT + 1510 142 2584 2583 2585 # SOLV-718-TIP3-H1-HT SOLV-718-TIP3-OH2-OT SOLV-718-TIP3-H2-HT + 1511 142 2587 2586 2588 # SOLV-719-TIP3-H1-HT SOLV-719-TIP3-OH2-OT SOLV-719-TIP3-H2-HT + 1512 142 2590 2589 2591 # SOLV-720-TIP3-H1-HT SOLV-720-TIP3-OH2-OT SOLV-720-TIP3-H2-HT + 1513 142 2593 2592 2594 # SOLV-721-TIP3-H1-HT SOLV-721-TIP3-OH2-OT SOLV-721-TIP3-H2-HT + 1514 142 2596 2595 2597 # SOLV-722-TIP3-H1-HT SOLV-722-TIP3-OH2-OT SOLV-722-TIP3-H2-HT + 1515 142 2599 2598 2600 # SOLV-723-TIP3-H1-HT SOLV-723-TIP3-OH2-OT SOLV-723-TIP3-H2-HT + 1516 142 2602 2601 2603 # SOLV-724-TIP3-H1-HT SOLV-724-TIP3-OH2-OT SOLV-724-TIP3-H2-HT + 1517 142 2605 2604 2606 # SOLV-725-TIP3-H1-HT SOLV-725-TIP3-OH2-OT SOLV-725-TIP3-H2-HT + 1518 142 2608 2607 2609 # SOLV-726-TIP3-H1-HT SOLV-726-TIP3-OH2-OT SOLV-726-TIP3-H2-HT + 1519 142 2611 2610 2612 # SOLV-727-TIP3-H1-HT SOLV-727-TIP3-OH2-OT SOLV-727-TIP3-H2-HT + 1520 142 2614 2613 2615 # SOLV-728-TIP3-H1-HT SOLV-728-TIP3-OH2-OT SOLV-728-TIP3-H2-HT + 1521 142 2617 2616 2618 # SOLV-729-TIP3-H1-HT SOLV-729-TIP3-OH2-OT SOLV-729-TIP3-H2-HT + 1522 142 2620 2619 2621 # SOLV-730-TIP3-H1-HT SOLV-730-TIP3-OH2-OT SOLV-730-TIP3-H2-HT + 1523 142 2623 2622 2624 # SOLV-731-TIP3-H1-HT SOLV-731-TIP3-OH2-OT SOLV-731-TIP3-H2-HT + 1524 142 2626 2625 2627 # SOLV-732-TIP3-H1-HT SOLV-732-TIP3-OH2-OT SOLV-732-TIP3-H2-HT + 1525 142 2629 2628 2630 # SOLV-733-TIP3-H1-HT SOLV-733-TIP3-OH2-OT SOLV-733-TIP3-H2-HT + 1526 142 2632 2631 2633 # SOLV-734-TIP3-H1-HT SOLV-734-TIP3-OH2-OT SOLV-734-TIP3-H2-HT + 1527 142 2635 2634 2636 # SOLV-735-TIP3-H1-HT SOLV-735-TIP3-OH2-OT SOLV-735-TIP3-H2-HT + 1528 142 2638 2637 2639 # SOLV-736-TIP3-H1-HT SOLV-736-TIP3-OH2-OT SOLV-736-TIP3-H2-HT + 1529 142 2641 2640 2642 # SOLV-737-TIP3-H1-HT SOLV-737-TIP3-OH2-OT SOLV-737-TIP3-H2-HT + 1530 142 2644 2643 2645 # SOLV-738-TIP3-H1-HT SOLV-738-TIP3-OH2-OT SOLV-738-TIP3-H2-HT + 1531 142 2647 2646 2648 # SOLV-739-TIP3-H1-HT SOLV-739-TIP3-OH2-OT SOLV-739-TIP3-H2-HT + 1532 142 2650 2649 2651 # SOLV-740-TIP3-H1-HT SOLV-740-TIP3-OH2-OT SOLV-740-TIP3-H2-HT + 1533 142 2653 2652 2654 # SOLV-741-TIP3-H1-HT SOLV-741-TIP3-OH2-OT SOLV-741-TIP3-H2-HT + 1534 142 2656 2655 2657 # SOLV-742-TIP3-H1-HT SOLV-742-TIP3-OH2-OT SOLV-742-TIP3-H2-HT + 1535 142 2659 2658 2660 # SOLV-743-TIP3-H1-HT SOLV-743-TIP3-OH2-OT SOLV-743-TIP3-H2-HT + 1536 142 2662 2661 2663 # SOLV-744-TIP3-H1-HT SOLV-744-TIP3-OH2-OT SOLV-744-TIP3-H2-HT + 1537 142 2665 2664 2666 # SOLV-745-TIP3-H1-HT SOLV-745-TIP3-OH2-OT SOLV-745-TIP3-H2-HT + 1538 142 2668 2667 2669 # SOLV-746-TIP3-H1-HT SOLV-746-TIP3-OH2-OT SOLV-746-TIP3-H2-HT + 1539 142 2671 2670 2672 # SOLV-747-TIP3-H1-HT SOLV-747-TIP3-OH2-OT SOLV-747-TIP3-H2-HT + 1540 142 2674 2673 2675 # SOLV-748-TIP3-H1-HT SOLV-748-TIP3-OH2-OT SOLV-748-TIP3-H2-HT + 1541 142 2677 2676 2678 # SOLV-749-TIP3-H1-HT SOLV-749-TIP3-OH2-OT SOLV-749-TIP3-H2-HT + 1542 142 2680 2679 2681 # SOLV-750-TIP3-H1-HT SOLV-750-TIP3-OH2-OT SOLV-750-TIP3-H2-HT + 1543 142 2683 2682 2684 # SOLV-751-TIP3-H1-HT SOLV-751-TIP3-OH2-OT SOLV-751-TIP3-H2-HT + 1544 142 2686 2685 2687 # SOLV-752-TIP3-H1-HT SOLV-752-TIP3-OH2-OT SOLV-752-TIP3-H2-HT + 1545 142 2689 2688 2690 # SOLV-753-TIP3-H1-HT SOLV-753-TIP3-OH2-OT SOLV-753-TIP3-H2-HT + 1546 142 2692 2691 2693 # SOLV-754-TIP3-H1-HT SOLV-754-TIP3-OH2-OT SOLV-754-TIP3-H2-HT + 1547 142 2695 2694 2696 # SOLV-755-TIP3-H1-HT SOLV-755-TIP3-OH2-OT SOLV-755-TIP3-H2-HT + 1548 142 2698 2697 2699 # SOLV-756-TIP3-H1-HT SOLV-756-TIP3-OH2-OT SOLV-756-TIP3-H2-HT + 1549 142 2701 2700 2702 # SOLV-757-TIP3-H1-HT SOLV-757-TIP3-OH2-OT SOLV-757-TIP3-H2-HT + 1550 142 2704 2703 2705 # SOLV-758-TIP3-H1-HT SOLV-758-TIP3-OH2-OT SOLV-758-TIP3-H2-HT + 1551 142 2707 2706 2708 # SOLV-759-TIP3-H1-HT SOLV-759-TIP3-OH2-OT SOLV-759-TIP3-H2-HT + 1552 142 2710 2709 2711 # SOLV-760-TIP3-H1-HT SOLV-760-TIP3-OH2-OT SOLV-760-TIP3-H2-HT + 1553 142 2713 2712 2714 # SOLV-761-TIP3-H1-HT SOLV-761-TIP3-OH2-OT SOLV-761-TIP3-H2-HT + 1554 142 2716 2715 2717 # SOLV-762-TIP3-H1-HT SOLV-762-TIP3-OH2-OT SOLV-762-TIP3-H2-HT + 1555 142 2719 2718 2720 # SOLV-763-TIP3-H1-HT SOLV-763-TIP3-OH2-OT SOLV-763-TIP3-H2-HT + 1556 142 2722 2721 2723 # SOLV-764-TIP3-H1-HT SOLV-764-TIP3-OH2-OT SOLV-764-TIP3-H2-HT + 1557 142 2725 2724 2726 # SOLV-765-TIP3-H1-HT SOLV-765-TIP3-OH2-OT SOLV-765-TIP3-H2-HT + 1558 142 2728 2727 2729 # SOLV-766-TIP3-H1-HT SOLV-766-TIP3-OH2-OT SOLV-766-TIP3-H2-HT + 1559 142 2731 2730 2732 # SOLV-767-TIP3-H1-HT SOLV-767-TIP3-OH2-OT SOLV-767-TIP3-H2-HT + 1560 142 2734 2733 2735 # SOLV-768-TIP3-H1-HT SOLV-768-TIP3-OH2-OT SOLV-768-TIP3-H2-HT + 1561 142 2737 2736 2738 # SOLV-769-TIP3-H1-HT SOLV-769-TIP3-OH2-OT SOLV-769-TIP3-H2-HT + 1562 142 2740 2739 2741 # SOLV-770-TIP3-H1-HT SOLV-770-TIP3-OH2-OT SOLV-770-TIP3-H2-HT + 1563 142 2743 2742 2744 # SOLV-771-TIP3-H1-HT SOLV-771-TIP3-OH2-OT SOLV-771-TIP3-H2-HT + 1564 142 2746 2745 2747 # SOLV-772-TIP3-H1-HT SOLV-772-TIP3-OH2-OT SOLV-772-TIP3-H2-HT + 1565 142 2749 2748 2750 # SOLV-773-TIP3-H1-HT SOLV-773-TIP3-OH2-OT SOLV-773-TIP3-H2-HT + 1566 142 2752 2751 2753 # SOLV-774-TIP3-H1-HT SOLV-774-TIP3-OH2-OT SOLV-774-TIP3-H2-HT + 1567 142 2755 2754 2756 # SOLV-775-TIP3-H1-HT SOLV-775-TIP3-OH2-OT SOLV-775-TIP3-H2-HT + 1568 142 2758 2757 2759 # SOLV-776-TIP3-H1-HT SOLV-776-TIP3-OH2-OT SOLV-776-TIP3-H2-HT + 1569 142 2761 2760 2762 # SOLV-777-TIP3-H1-HT SOLV-777-TIP3-OH2-OT SOLV-777-TIP3-H2-HT + 1570 142 2764 2763 2765 # SOLV-778-TIP3-H1-HT SOLV-778-TIP3-OH2-OT SOLV-778-TIP3-H2-HT + 1571 142 2767 2766 2768 # SOLV-779-TIP3-H1-HT SOLV-779-TIP3-OH2-OT SOLV-779-TIP3-H2-HT + 1572 142 2770 2769 2771 # SOLV-780-TIP3-H1-HT SOLV-780-TIP3-OH2-OT SOLV-780-TIP3-H2-HT + 1573 142 2773 2772 2774 # SOLV-781-TIP3-H1-HT SOLV-781-TIP3-OH2-OT SOLV-781-TIP3-H2-HT + 1574 142 2776 2775 2777 # SOLV-782-TIP3-H1-HT SOLV-782-TIP3-OH2-OT SOLV-782-TIP3-H2-HT + 1575 142 2779 2778 2780 # SOLV-783-TIP3-H1-HT SOLV-783-TIP3-OH2-OT SOLV-783-TIP3-H2-HT + 1576 142 2782 2781 2783 # SOLV-784-TIP3-H1-HT SOLV-784-TIP3-OH2-OT SOLV-784-TIP3-H2-HT + 1577 142 2785 2784 2786 # SOLV-785-TIP3-H1-HT SOLV-785-TIP3-OH2-OT SOLV-785-TIP3-H2-HT + 1578 142 2788 2787 2789 # SOLV-786-TIP3-H1-HT SOLV-786-TIP3-OH2-OT SOLV-786-TIP3-H2-HT + 1579 142 2791 2790 2792 # SOLV-787-TIP3-H1-HT SOLV-787-TIP3-OH2-OT SOLV-787-TIP3-H2-HT + 1580 142 2794 2793 2795 # SOLV-788-TIP3-H1-HT SOLV-788-TIP3-OH2-OT SOLV-788-TIP3-H2-HT + 1581 142 2797 2796 2798 # SOLV-789-TIP3-H1-HT SOLV-789-TIP3-OH2-OT SOLV-789-TIP3-H2-HT + 1582 142 2800 2799 2801 # SOLV-790-TIP3-H1-HT SOLV-790-TIP3-OH2-OT SOLV-790-TIP3-H2-HT + 1583 142 2803 2802 2804 # SOLV-791-TIP3-H1-HT SOLV-791-TIP3-OH2-OT SOLV-791-TIP3-H2-HT + 1584 142 2806 2805 2807 # SOLV-792-TIP3-H1-HT SOLV-792-TIP3-OH2-OT SOLV-792-TIP3-H2-HT + 1585 142 2809 2808 2810 # SOLV-793-TIP3-H1-HT SOLV-793-TIP3-OH2-OT SOLV-793-TIP3-H2-HT + 1586 142 2812 2811 2813 # SOLV-794-TIP3-H1-HT SOLV-794-TIP3-OH2-OT SOLV-794-TIP3-H2-HT + 1587 142 2815 2814 2816 # SOLV-795-TIP3-H1-HT SOLV-795-TIP3-OH2-OT SOLV-795-TIP3-H2-HT + 1588 142 2818 2817 2819 # SOLV-796-TIP3-H1-HT SOLV-796-TIP3-OH2-OT SOLV-796-TIP3-H2-HT + 1589 142 2821 2820 2822 # SOLV-797-TIP3-H1-HT SOLV-797-TIP3-OH2-OT SOLV-797-TIP3-H2-HT + 1590 142 2824 2823 2825 # SOLV-798-TIP3-H1-HT SOLV-798-TIP3-OH2-OT SOLV-798-TIP3-H2-HT + 1591 142 2827 2826 2828 # SOLV-799-TIP3-H1-HT SOLV-799-TIP3-OH2-OT SOLV-799-TIP3-H2-HT + 1592 142 2830 2829 2831 # SOLV-800-TIP3-H1-HT SOLV-800-TIP3-OH2-OT SOLV-800-TIP3-H2-HT + 1593 142 2833 2832 2834 # SOLV-801-TIP3-H1-HT SOLV-801-TIP3-OH2-OT SOLV-801-TIP3-H2-HT + 1594 142 2836 2835 2837 # SOLV-802-TIP3-H1-HT SOLV-802-TIP3-OH2-OT SOLV-802-TIP3-H2-HT + 1595 142 2839 2838 2840 # SOLV-803-TIP3-H1-HT SOLV-803-TIP3-OH2-OT SOLV-803-TIP3-H2-HT + 1596 142 2842 2841 2843 # SOLV-804-TIP3-H1-HT SOLV-804-TIP3-OH2-OT SOLV-804-TIP3-H2-HT + 1597 142 2845 2844 2846 # SOLV-805-TIP3-H1-HT SOLV-805-TIP3-OH2-OT SOLV-805-TIP3-H2-HT + 1598 142 2848 2847 2849 # SOLV-806-TIP3-H1-HT SOLV-806-TIP3-OH2-OT SOLV-806-TIP3-H2-HT + 1599 142 2851 2850 2852 # SOLV-807-TIP3-H1-HT SOLV-807-TIP3-OH2-OT SOLV-807-TIP3-H2-HT + 1600 142 2854 2853 2855 # SOLV-808-TIP3-H1-HT SOLV-808-TIP3-OH2-OT SOLV-808-TIP3-H2-HT + 1601 142 2857 2856 2858 # SOLV-809-TIP3-H1-HT SOLV-809-TIP3-OH2-OT SOLV-809-TIP3-H2-HT + 1602 142 2860 2859 2861 # SOLV-810-TIP3-H1-HT SOLV-810-TIP3-OH2-OT SOLV-810-TIP3-H2-HT + 1603 142 2863 2862 2864 # SOLV-811-TIP3-H1-HT SOLV-811-TIP3-OH2-OT SOLV-811-TIP3-H2-HT + 1604 142 2866 2865 2867 # SOLV-812-TIP3-H1-HT SOLV-812-TIP3-OH2-OT SOLV-812-TIP3-H2-HT + 1605 142 2869 2868 2870 # SOLV-813-TIP3-H1-HT SOLV-813-TIP3-OH2-OT SOLV-813-TIP3-H2-HT + 1606 142 2872 2871 2873 # SOLV-814-TIP3-H1-HT SOLV-814-TIP3-OH2-OT SOLV-814-TIP3-H2-HT + 1607 142 2875 2874 2876 # SOLV-815-TIP3-H1-HT SOLV-815-TIP3-OH2-OT SOLV-815-TIP3-H2-HT + 1608 142 2878 2877 2879 # SOLV-816-TIP3-H1-HT SOLV-816-TIP3-OH2-OT SOLV-816-TIP3-H2-HT + 1609 142 2881 2880 2882 # SOLV-817-TIP3-H1-HT SOLV-817-TIP3-OH2-OT SOLV-817-TIP3-H2-HT + 1610 142 2884 2883 2885 # SOLV-818-TIP3-H1-HT SOLV-818-TIP3-OH2-OT SOLV-818-TIP3-H2-HT + 1611 142 2887 2886 2888 # SOLV-819-TIP3-H1-HT SOLV-819-TIP3-OH2-OT SOLV-819-TIP3-H2-HT + 1612 142 2890 2889 2891 # SOLV-820-TIP3-H1-HT SOLV-820-TIP3-OH2-OT SOLV-820-TIP3-H2-HT + 1613 142 2893 2892 2894 # SOLV-821-TIP3-H1-HT SOLV-821-TIP3-OH2-OT SOLV-821-TIP3-H2-HT + 1614 142 2896 2895 2897 # SOLV-822-TIP3-H1-HT SOLV-822-TIP3-OH2-OT SOLV-822-TIP3-H2-HT + 1615 142 2899 2898 2900 # SOLV-823-TIP3-H1-HT SOLV-823-TIP3-OH2-OT SOLV-823-TIP3-H2-HT + 1616 142 2902 2901 2903 # SOLV-824-TIP3-H1-HT SOLV-824-TIP3-OH2-OT SOLV-824-TIP3-H2-HT + 1617 142 2905 2904 2906 # SOLV-825-TIP3-H1-HT SOLV-825-TIP3-OH2-OT SOLV-825-TIP3-H2-HT + 1618 142 2908 2907 2909 # SOLV-826-TIP3-H1-HT SOLV-826-TIP3-OH2-OT SOLV-826-TIP3-H2-HT + 1619 142 2911 2910 2912 # SOLV-827-TIP3-H1-HT SOLV-827-TIP3-OH2-OT SOLV-827-TIP3-H2-HT + 1620 142 2914 2913 2915 # SOLV-828-TIP3-H1-HT SOLV-828-TIP3-OH2-OT SOLV-828-TIP3-H2-HT + 1621 142 2917 2916 2918 # SOLV-829-TIP3-H1-HT SOLV-829-TIP3-OH2-OT SOLV-829-TIP3-H2-HT + 1622 142 2920 2919 2921 # SOLV-830-TIP3-H1-HT SOLV-830-TIP3-OH2-OT SOLV-830-TIP3-H2-HT + 1623 142 2923 2922 2924 # SOLV-831-TIP3-H1-HT SOLV-831-TIP3-OH2-OT SOLV-831-TIP3-H2-HT + 1624 142 2926 2925 2927 # SOLV-832-TIP3-H1-HT SOLV-832-TIP3-OH2-OT SOLV-832-TIP3-H2-HT + 1625 142 2929 2928 2930 # SOLV-833-TIP3-H1-HT SOLV-833-TIP3-OH2-OT SOLV-833-TIP3-H2-HT + 1626 142 2932 2931 2933 # SOLV-834-TIP3-H1-HT SOLV-834-TIP3-OH2-OT SOLV-834-TIP3-H2-HT + 1627 142 2935 2934 2936 # SOLV-835-TIP3-H1-HT SOLV-835-TIP3-OH2-OT SOLV-835-TIP3-H2-HT + 1628 142 2938 2937 2939 # SOLV-836-TIP3-H1-HT SOLV-836-TIP3-OH2-OT SOLV-836-TIP3-H2-HT + 1629 142 2941 2940 2942 # SOLV-837-TIP3-H1-HT SOLV-837-TIP3-OH2-OT SOLV-837-TIP3-H2-HT + 1630 142 2944 2943 2945 # SOLV-838-TIP3-H1-HT SOLV-838-TIP3-OH2-OT SOLV-838-TIP3-H2-HT + 1631 142 2947 2946 2948 # SOLV-839-TIP3-H1-HT SOLV-839-TIP3-OH2-OT SOLV-839-TIP3-H2-HT + 1632 142 2950 2949 2951 # SOLV-840-TIP3-H1-HT SOLV-840-TIP3-OH2-OT SOLV-840-TIP3-H2-HT + 1633 142 2953 2952 2954 # SOLV-841-TIP3-H1-HT SOLV-841-TIP3-OH2-OT SOLV-841-TIP3-H2-HT + 1634 142 2956 2955 2957 # SOLV-842-TIP3-H1-HT SOLV-842-TIP3-OH2-OT SOLV-842-TIP3-H2-HT + 1635 142 2959 2958 2960 # SOLV-843-TIP3-H1-HT SOLV-843-TIP3-OH2-OT SOLV-843-TIP3-H2-HT + 1636 142 2962 2961 2963 # SOLV-844-TIP3-H1-HT SOLV-844-TIP3-OH2-OT SOLV-844-TIP3-H2-HT + 1637 142 2965 2964 2966 # SOLV-845-TIP3-H1-HT SOLV-845-TIP3-OH2-OT SOLV-845-TIP3-H2-HT + 1638 142 2968 2967 2969 # SOLV-846-TIP3-H1-HT SOLV-846-TIP3-OH2-OT SOLV-846-TIP3-H2-HT + 1639 142 2971 2970 2972 # SOLV-847-TIP3-H1-HT SOLV-847-TIP3-OH2-OT SOLV-847-TIP3-H2-HT + 1640 142 2974 2973 2975 # SOLV-848-TIP3-H1-HT SOLV-848-TIP3-OH2-OT SOLV-848-TIP3-H2-HT + 1641 142 2977 2976 2978 # SOLV-849-TIP3-H1-HT SOLV-849-TIP3-OH2-OT SOLV-849-TIP3-H2-HT + 1642 142 2980 2979 2981 # SOLV-850-TIP3-H1-HT SOLV-850-TIP3-OH2-OT SOLV-850-TIP3-H2-HT + 1643 142 2983 2982 2984 # SOLV-851-TIP3-H1-HT SOLV-851-TIP3-OH2-OT SOLV-851-TIP3-H2-HT + 1644 142 2986 2985 2987 # SOLV-852-TIP3-H1-HT SOLV-852-TIP3-OH2-OT SOLV-852-TIP3-H2-HT + 1645 142 2989 2988 2990 # SOLV-853-TIP3-H1-HT SOLV-853-TIP3-OH2-OT SOLV-853-TIP3-H2-HT + 1646 142 2992 2991 2993 # SOLV-854-TIP3-H1-HT SOLV-854-TIP3-OH2-OT SOLV-854-TIP3-H2-HT + 1647 142 2995 2994 2996 # SOLV-855-TIP3-H1-HT SOLV-855-TIP3-OH2-OT SOLV-855-TIP3-H2-HT + 1648 142 2998 2997 2999 # SOLV-856-TIP3-H1-HT SOLV-856-TIP3-OH2-OT SOLV-856-TIP3-H2-HT + 1649 142 3001 3000 3002 # SOLV-857-TIP3-H1-HT SOLV-857-TIP3-OH2-OT SOLV-857-TIP3-H2-HT + 1650 142 3004 3003 3005 # SOLV-858-TIP3-H1-HT SOLV-858-TIP3-OH2-OT SOLV-858-TIP3-H2-HT + 1651 142 3007 3006 3008 # SOLV-859-TIP3-H1-HT SOLV-859-TIP3-OH2-OT SOLV-859-TIP3-H2-HT + 1652 142 3010 3009 3011 # SOLV-860-TIP3-H1-HT SOLV-860-TIP3-OH2-OT SOLV-860-TIP3-H2-HT + 1653 142 3013 3012 3014 # SOLV-861-TIP3-H1-HT SOLV-861-TIP3-OH2-OT SOLV-861-TIP3-H2-HT + 1654 142 3016 3015 3017 # SOLV-862-TIP3-H1-HT SOLV-862-TIP3-OH2-OT SOLV-862-TIP3-H2-HT + 1655 142 3019 3018 3020 # SOLV-863-TIP3-H1-HT SOLV-863-TIP3-OH2-OT SOLV-863-TIP3-H2-HT + 1656 142 3022 3021 3023 # SOLV-864-TIP3-H1-HT SOLV-864-TIP3-OH2-OT SOLV-864-TIP3-H2-HT + 1657 142 3025 3024 3026 # SOLV-865-TIP3-H1-HT SOLV-865-TIP3-OH2-OT SOLV-865-TIP3-H2-HT + 1658 142 3028 3027 3029 # SOLV-866-TIP3-H1-HT SOLV-866-TIP3-OH2-OT SOLV-866-TIP3-H2-HT + 1659 142 3031 3030 3032 # SOLV-867-TIP3-H1-HT SOLV-867-TIP3-OH2-OT SOLV-867-TIP3-H2-HT + 1660 142 3034 3033 3035 # SOLV-868-TIP3-H1-HT SOLV-868-TIP3-OH2-OT SOLV-868-TIP3-H2-HT + 1661 142 3037 3036 3038 # SOLV-869-TIP3-H1-HT SOLV-869-TIP3-OH2-OT SOLV-869-TIP3-H2-HT + 1662 142 3040 3039 3041 # SOLV-870-TIP3-H1-HT SOLV-870-TIP3-OH2-OT SOLV-870-TIP3-H2-HT + 1663 142 3043 3042 3044 # SOLV-871-TIP3-H1-HT SOLV-871-TIP3-OH2-OT SOLV-871-TIP3-H2-HT + 1664 142 3046 3045 3047 # SOLV-872-TIP3-H1-HT SOLV-872-TIP3-OH2-OT SOLV-872-TIP3-H2-HT + 1665 142 3049 3048 3050 # SOLV-873-TIP3-H1-HT SOLV-873-TIP3-OH2-OT SOLV-873-TIP3-H2-HT + 1666 142 3052 3051 3053 # SOLV-874-TIP3-H1-HT SOLV-874-TIP3-OH2-OT SOLV-874-TIP3-H2-HT + 1667 142 3055 3054 3056 # SOLV-875-TIP3-H1-HT SOLV-875-TIP3-OH2-OT SOLV-875-TIP3-H2-HT + 1668 142 3058 3057 3059 # SOLV-876-TIP3-H1-HT SOLV-876-TIP3-OH2-OT SOLV-876-TIP3-H2-HT + 1669 142 3061 3060 3062 # SOLV-877-TIP3-H1-HT SOLV-877-TIP3-OH2-OT SOLV-877-TIP3-H2-HT + 1670 142 3064 3063 3065 # SOLV-878-TIP3-H1-HT SOLV-878-TIP3-OH2-OT SOLV-878-TIP3-H2-HT + 1671 142 3067 3066 3068 # SOLV-879-TIP3-H1-HT SOLV-879-TIP3-OH2-OT SOLV-879-TIP3-H2-HT + 1672 142 3070 3069 3071 # SOLV-880-TIP3-H1-HT SOLV-880-TIP3-OH2-OT SOLV-880-TIP3-H2-HT + 1673 142 3073 3072 3074 # SOLV-881-TIP3-H1-HT SOLV-881-TIP3-OH2-OT SOLV-881-TIP3-H2-HT + 1674 142 3076 3075 3077 # SOLV-882-TIP3-H1-HT SOLV-882-TIP3-OH2-OT SOLV-882-TIP3-H2-HT + 1675 142 3079 3078 3080 # SOLV-883-TIP3-H1-HT SOLV-883-TIP3-OH2-OT SOLV-883-TIP3-H2-HT + 1676 142 3082 3081 3083 # SOLV-884-TIP3-H1-HT SOLV-884-TIP3-OH2-OT SOLV-884-TIP3-H2-HT + 1677 142 3085 3084 3086 # SOLV-885-TIP3-H1-HT SOLV-885-TIP3-OH2-OT SOLV-885-TIP3-H2-HT + 1678 142 3088 3087 3089 # SOLV-886-TIP3-H1-HT SOLV-886-TIP3-OH2-OT SOLV-886-TIP3-H2-HT + 1679 142 3091 3090 3092 # SOLV-887-TIP3-H1-HT SOLV-887-TIP3-OH2-OT SOLV-887-TIP3-H2-HT + 1680 142 3094 3093 3095 # SOLV-888-TIP3-H1-HT SOLV-888-TIP3-OH2-OT SOLV-888-TIP3-H2-HT + 1681 142 3097 3096 3098 # SOLV-889-TIP3-H1-HT SOLV-889-TIP3-OH2-OT SOLV-889-TIP3-H2-HT + 1682 142 3100 3099 3101 # SOLV-890-TIP3-H1-HT SOLV-890-TIP3-OH2-OT SOLV-890-TIP3-H2-HT + 1683 142 3103 3102 3104 # SOLV-891-TIP3-H1-HT SOLV-891-TIP3-OH2-OT SOLV-891-TIP3-H2-HT + 1684 142 3106 3105 3107 # SOLV-892-TIP3-H1-HT SOLV-892-TIP3-OH2-OT SOLV-892-TIP3-H2-HT + 1685 142 3109 3108 3110 # SOLV-893-TIP3-H1-HT SOLV-893-TIP3-OH2-OT SOLV-893-TIP3-H2-HT + 1686 142 3112 3111 3113 # SOLV-894-TIP3-H1-HT SOLV-894-TIP3-OH2-OT SOLV-894-TIP3-H2-HT + 1687 142 3115 3114 3116 # SOLV-895-TIP3-H1-HT SOLV-895-TIP3-OH2-OT SOLV-895-TIP3-H2-HT + 1688 142 3118 3117 3119 # SOLV-896-TIP3-H1-HT SOLV-896-TIP3-OH2-OT SOLV-896-TIP3-H2-HT + 1689 142 3121 3120 3122 # SOLV-897-TIP3-H1-HT SOLV-897-TIP3-OH2-OT SOLV-897-TIP3-H2-HT + 1690 142 3124 3123 3125 # SOLV-898-TIP3-H1-HT SOLV-898-TIP3-OH2-OT SOLV-898-TIP3-H2-HT + 1691 142 3127 3126 3128 # SOLV-899-TIP3-H1-HT SOLV-899-TIP3-OH2-OT SOLV-899-TIP3-H2-HT + 1692 142 3130 3129 3131 # SOLV-900-TIP3-H1-HT SOLV-900-TIP3-OH2-OT SOLV-900-TIP3-H2-HT + 1693 142 3133 3132 3134 # SOLV-901-TIP3-H1-HT SOLV-901-TIP3-OH2-OT SOLV-901-TIP3-H2-HT + 1694 142 3136 3135 3137 # SOLV-902-TIP3-H1-HT SOLV-902-TIP3-OH2-OT SOLV-902-TIP3-H2-HT + 1695 142 3139 3138 3140 # SOLV-903-TIP3-H1-HT SOLV-903-TIP3-OH2-OT SOLV-903-TIP3-H2-HT + 1696 142 3142 3141 3143 # SOLV-904-TIP3-H1-HT SOLV-904-TIP3-OH2-OT SOLV-904-TIP3-H2-HT + 1697 142 3145 3144 3146 # SOLV-905-TIP3-H1-HT SOLV-905-TIP3-OH2-OT SOLV-905-TIP3-H2-HT + 1698 142 3148 3147 3149 # SOLV-906-TIP3-H1-HT SOLV-906-TIP3-OH2-OT SOLV-906-TIP3-H2-HT + 1699 142 3151 3150 3152 # SOLV-907-TIP3-H1-HT SOLV-907-TIP3-OH2-OT SOLV-907-TIP3-H2-HT + 1700 142 3154 3153 3155 # SOLV-908-TIP3-H1-HT SOLV-908-TIP3-OH2-OT SOLV-908-TIP3-H2-HT + 1701 142 3157 3156 3158 # SOLV-909-TIP3-H1-HT SOLV-909-TIP3-OH2-OT SOLV-909-TIP3-H2-HT + 1702 142 3160 3159 3161 # SOLV-910-TIP3-H1-HT SOLV-910-TIP3-OH2-OT SOLV-910-TIP3-H2-HT + 1703 142 3163 3162 3164 # SOLV-911-TIP3-H1-HT SOLV-911-TIP3-OH2-OT SOLV-911-TIP3-H2-HT + 1704 142 3166 3165 3167 # SOLV-912-TIP3-H1-HT SOLV-912-TIP3-OH2-OT SOLV-912-TIP3-H2-HT + 1705 142 3169 3168 3170 # SOLV-913-TIP3-H1-HT SOLV-913-TIP3-OH2-OT SOLV-913-TIP3-H2-HT + 1706 142 3172 3171 3173 # SOLV-914-TIP3-H1-HT SOLV-914-TIP3-OH2-OT SOLV-914-TIP3-H2-HT + 1707 142 3175 3174 3176 # SOLV-915-TIP3-H1-HT SOLV-915-TIP3-OH2-OT SOLV-915-TIP3-H2-HT + 1708 142 3178 3177 3179 # SOLV-916-TIP3-H1-HT SOLV-916-TIP3-OH2-OT SOLV-916-TIP3-H2-HT + 1709 142 3181 3180 3182 # SOLV-917-TIP3-H1-HT SOLV-917-TIP3-OH2-OT SOLV-917-TIP3-H2-HT + 1710 142 3184 3183 3185 # SOLV-918-TIP3-H1-HT SOLV-918-TIP3-OH2-OT SOLV-918-TIP3-H2-HT + 1711 142 3187 3186 3188 # SOLV-919-TIP3-H1-HT SOLV-919-TIP3-OH2-OT SOLV-919-TIP3-H2-HT + 1712 142 3190 3189 3191 # SOLV-920-TIP3-H1-HT SOLV-920-TIP3-OH2-OT SOLV-920-TIP3-H2-HT + 1713 142 3193 3192 3194 # SOLV-921-TIP3-H1-HT SOLV-921-TIP3-OH2-OT SOLV-921-TIP3-H2-HT + 1714 142 3196 3195 3197 # SOLV-922-TIP3-H1-HT SOLV-922-TIP3-OH2-OT SOLV-922-TIP3-H2-HT + 1715 142 3199 3198 3200 # SOLV-923-TIP3-H1-HT SOLV-923-TIP3-OH2-OT SOLV-923-TIP3-H2-HT + 1716 142 3202 3201 3203 # SOLV-924-TIP3-H1-HT SOLV-924-TIP3-OH2-OT SOLV-924-TIP3-H2-HT + 1717 142 3205 3204 3206 # SOLV-925-TIP3-H1-HT SOLV-925-TIP3-OH2-OT SOLV-925-TIP3-H2-HT + 1718 142 3208 3207 3209 # SOLV-926-TIP3-H1-HT SOLV-926-TIP3-OH2-OT SOLV-926-TIP3-H2-HT + 1719 142 3211 3210 3212 # SOLV-927-TIP3-H1-HT SOLV-927-TIP3-OH2-OT SOLV-927-TIP3-H2-HT + 1720 142 3214 3213 3215 # SOLV-928-TIP3-H1-HT SOLV-928-TIP3-OH2-OT SOLV-928-TIP3-H2-HT + 1721 142 3217 3216 3218 # SOLV-929-TIP3-H1-HT SOLV-929-TIP3-OH2-OT SOLV-929-TIP3-H2-HT + 1722 142 3220 3219 3221 # SOLV-930-TIP3-H1-HT SOLV-930-TIP3-OH2-OT SOLV-930-TIP3-H2-HT + 1723 142 3223 3222 3224 # SOLV-931-TIP3-H1-HT SOLV-931-TIP3-OH2-OT SOLV-931-TIP3-H2-HT + 1724 142 3226 3225 3227 # SOLV-932-TIP3-H1-HT SOLV-932-TIP3-OH2-OT SOLV-932-TIP3-H2-HT + 1725 142 3229 3228 3230 # SOLV-933-TIP3-H1-HT SOLV-933-TIP3-OH2-OT SOLV-933-TIP3-H2-HT + 1726 142 3232 3231 3233 # SOLV-934-TIP3-H1-HT SOLV-934-TIP3-OH2-OT SOLV-934-TIP3-H2-HT + 1727 142 3235 3234 3236 # SOLV-935-TIP3-H1-HT SOLV-935-TIP3-OH2-OT SOLV-935-TIP3-H2-HT + 1728 142 3238 3237 3239 # SOLV-936-TIP3-H1-HT SOLV-936-TIP3-OH2-OT SOLV-936-TIP3-H2-HT + 1729 142 3241 3240 3242 # SOLV-937-TIP3-H1-HT SOLV-937-TIP3-OH2-OT SOLV-937-TIP3-H2-HT + 1730 142 3244 3243 3245 # SOLV-938-TIP3-H1-HT SOLV-938-TIP3-OH2-OT SOLV-938-TIP3-H2-HT + 1731 142 3247 3246 3248 # SOLV-939-TIP3-H1-HT SOLV-939-TIP3-OH2-OT SOLV-939-TIP3-H2-HT + 1732 142 3250 3249 3251 # SOLV-940-TIP3-H1-HT SOLV-940-TIP3-OH2-OT SOLV-940-TIP3-H2-HT + 1733 142 3253 3252 3254 # SOLV-941-TIP3-H1-HT SOLV-941-TIP3-OH2-OT SOLV-941-TIP3-H2-HT + 1734 142 3256 3255 3257 # SOLV-942-TIP3-H1-HT SOLV-942-TIP3-OH2-OT SOLV-942-TIP3-H2-HT + 1735 142 3259 3258 3260 # SOLV-943-TIP3-H1-HT SOLV-943-TIP3-OH2-OT SOLV-943-TIP3-H2-HT + 1736 142 3262 3261 3263 # SOLV-944-TIP3-H1-HT SOLV-944-TIP3-OH2-OT SOLV-944-TIP3-H2-HT + 1737 142 3265 3264 3266 # SOLV-945-TIP3-H1-HT SOLV-945-TIP3-OH2-OT SOLV-945-TIP3-H2-HT + 1738 142 3268 3267 3269 # SOLV-946-TIP3-H1-HT SOLV-946-TIP3-OH2-OT SOLV-946-TIP3-H2-HT + 1739 142 3271 3270 3272 # SOLV-947-TIP3-H1-HT SOLV-947-TIP3-OH2-OT SOLV-947-TIP3-H2-HT + 1740 142 3274 3273 3275 # SOLV-948-TIP3-H1-HT SOLV-948-TIP3-OH2-OT SOLV-948-TIP3-H2-HT + 1741 142 3277 3276 3278 # SOLV-949-TIP3-H1-HT SOLV-949-TIP3-OH2-OT SOLV-949-TIP3-H2-HT + 1742 142 3280 3279 3281 # SOLV-950-TIP3-H1-HT SOLV-950-TIP3-OH2-OT SOLV-950-TIP3-H2-HT + 1743 142 3283 3282 3284 # SOLV-951-TIP3-H1-HT SOLV-951-TIP3-OH2-OT SOLV-951-TIP3-H2-HT + 1744 142 3286 3285 3287 # SOLV-952-TIP3-H1-HT SOLV-952-TIP3-OH2-OT SOLV-952-TIP3-H2-HT + 1745 142 3289 3288 3290 # SOLV-953-TIP3-H1-HT SOLV-953-TIP3-OH2-OT SOLV-953-TIP3-H2-HT + 1746 142 3292 3291 3293 # SOLV-954-TIP3-H1-HT SOLV-954-TIP3-OH2-OT SOLV-954-TIP3-H2-HT + 1747 142 3295 3294 3296 # SOLV-955-TIP3-H1-HT SOLV-955-TIP3-OH2-OT SOLV-955-TIP3-H2-HT + 1748 142 3298 3297 3299 # SOLV-956-TIP3-H1-HT SOLV-956-TIP3-OH2-OT SOLV-956-TIP3-H2-HT + 1749 142 3301 3300 3302 # SOLV-957-TIP3-H1-HT SOLV-957-TIP3-OH2-OT SOLV-957-TIP3-H2-HT + 1750 142 3304 3303 3305 # SOLV-958-TIP3-H1-HT SOLV-958-TIP3-OH2-OT SOLV-958-TIP3-H2-HT + 1751 142 3307 3306 3308 # SOLV-959-TIP3-H1-HT SOLV-959-TIP3-OH2-OT SOLV-959-TIP3-H2-HT + 1752 142 3310 3309 3311 # SOLV-960-TIP3-H1-HT SOLV-960-TIP3-OH2-OT SOLV-960-TIP3-H2-HT + 1753 142 3313 3312 3314 # SOLV-961-TIP3-H1-HT SOLV-961-TIP3-OH2-OT SOLV-961-TIP3-H2-HT + 1754 142 3316 3315 3317 # SOLV-962-TIP3-H1-HT SOLV-962-TIP3-OH2-OT SOLV-962-TIP3-H2-HT + 1755 142 3319 3318 3320 # SOLV-963-TIP3-H1-HT SOLV-963-TIP3-OH2-OT SOLV-963-TIP3-H2-HT + 1756 142 3322 3321 3323 # SOLV-964-TIP3-H1-HT SOLV-964-TIP3-OH2-OT SOLV-964-TIP3-H2-HT + 1757 142 3325 3324 3326 # SOLV-965-TIP3-H1-HT SOLV-965-TIP3-OH2-OT SOLV-965-TIP3-H2-HT + 1758 142 3328 3327 3329 # SOLV-966-TIP3-H1-HT SOLV-966-TIP3-OH2-OT SOLV-966-TIP3-H2-HT + 1759 142 3331 3330 3332 # SOLV-967-TIP3-H1-HT SOLV-967-TIP3-OH2-OT SOLV-967-TIP3-H2-HT + 1760 142 3334 3333 3335 # SOLV-968-TIP3-H1-HT SOLV-968-TIP3-OH2-OT SOLV-968-TIP3-H2-HT + 1761 142 3337 3336 3338 # SOLV-969-TIP3-H1-HT SOLV-969-TIP3-OH2-OT SOLV-969-TIP3-H2-HT + 1762 142 3340 3339 3341 # SOLV-970-TIP3-H1-HT SOLV-970-TIP3-OH2-OT SOLV-970-TIP3-H2-HT + 1763 142 3343 3342 3344 # SOLV-971-TIP3-H1-HT SOLV-971-TIP3-OH2-OT SOLV-971-TIP3-H2-HT + 1764 142 3346 3345 3347 # SOLV-972-TIP3-H1-HT SOLV-972-TIP3-OH2-OT SOLV-972-TIP3-H2-HT + 1765 142 3349 3348 3350 # SOLV-973-TIP3-H1-HT SOLV-973-TIP3-OH2-OT SOLV-973-TIP3-H2-HT + 1766 142 3352 3351 3353 # SOLV-974-TIP3-H1-HT SOLV-974-TIP3-OH2-OT SOLV-974-TIP3-H2-HT + 1767 142 3355 3354 3356 # SOLV-975-TIP3-H1-HT SOLV-975-TIP3-OH2-OT SOLV-975-TIP3-H2-HT + 1768 142 3358 3357 3359 # SOLV-976-TIP3-H1-HT SOLV-976-TIP3-OH2-OT SOLV-976-TIP3-H2-HT + 1769 142 3361 3360 3362 # SOLV-977-TIP3-H1-HT SOLV-977-TIP3-OH2-OT SOLV-977-TIP3-H2-HT + 1770 142 3364 3363 3365 # SOLV-978-TIP3-H1-HT SOLV-978-TIP3-OH2-OT SOLV-978-TIP3-H2-HT + 1771 142 3367 3366 3368 # SOLV-979-TIP3-H1-HT SOLV-979-TIP3-OH2-OT SOLV-979-TIP3-H2-HT + 1772 142 3370 3369 3371 # SOLV-980-TIP3-H1-HT SOLV-980-TIP3-OH2-OT SOLV-980-TIP3-H2-HT + 1773 142 3373 3372 3374 # SOLV-981-TIP3-H1-HT SOLV-981-TIP3-OH2-OT SOLV-981-TIP3-H2-HT + 1774 142 3376 3375 3377 # SOLV-982-TIP3-H1-HT SOLV-982-TIP3-OH2-OT SOLV-982-TIP3-H2-HT + 1775 142 3379 3378 3380 # SOLV-983-TIP3-H1-HT SOLV-983-TIP3-OH2-OT SOLV-983-TIP3-H2-HT + 1776 142 3382 3381 3383 # SOLV-984-TIP3-H1-HT SOLV-984-TIP3-OH2-OT SOLV-984-TIP3-H2-HT + 1777 142 3385 3384 3386 # SOLV-985-TIP3-H1-HT SOLV-985-TIP3-OH2-OT SOLV-985-TIP3-H2-HT + 1778 142 3388 3387 3389 # SOLV-986-TIP3-H1-HT SOLV-986-TIP3-OH2-OT SOLV-986-TIP3-H2-HT + 1779 142 3391 3390 3392 # SOLV-987-TIP3-H1-HT SOLV-987-TIP3-OH2-OT SOLV-987-TIP3-H2-HT + 1780 142 3394 3393 3395 # SOLV-988-TIP3-H1-HT SOLV-988-TIP3-OH2-OT SOLV-988-TIP3-H2-HT + 1781 142 3397 3396 3398 # SOLV-989-TIP3-H1-HT SOLV-989-TIP3-OH2-OT SOLV-989-TIP3-H2-HT + 1782 142 3400 3399 3401 # SOLV-990-TIP3-H1-HT SOLV-990-TIP3-OH2-OT SOLV-990-TIP3-H2-HT + 1783 142 3403 3402 3404 # SOLV-991-TIP3-H1-HT SOLV-991-TIP3-OH2-OT SOLV-991-TIP3-H2-HT + 1784 142 3406 3405 3407 # SOLV-992-TIP3-H1-HT SOLV-992-TIP3-OH2-OT SOLV-992-TIP3-H2-HT + 1785 142 3409 3408 3410 # SOLV-993-TIP3-H1-HT SOLV-993-TIP3-OH2-OT SOLV-993-TIP3-H2-HT + 1786 142 3412 3411 3413 # SOLV-994-TIP3-H1-HT SOLV-994-TIP3-OH2-OT SOLV-994-TIP3-H2-HT + 1787 142 3415 3414 3416 # SOLV-995-TIP3-H1-HT SOLV-995-TIP3-OH2-OT SOLV-995-TIP3-H2-HT + 1788 142 3418 3417 3419 # SOLV-996-TIP3-H1-HT SOLV-996-TIP3-OH2-OT SOLV-996-TIP3-H2-HT + 1789 142 3421 3420 3422 # SOLV-997-TIP3-H1-HT SOLV-997-TIP3-OH2-OT SOLV-997-TIP3-H2-HT + 1790 142 3424 3423 3425 # SOLV-998-TIP3-H1-HT SOLV-998-TIP3-OH2-OT SOLV-998-TIP3-H2-HT + 1791 142 3427 3426 3428 # SOLV-999-TIP3-H1-HT SOLV-999-TIP3-OH2-OT SOLV-999-TIP3-H2-HT + 1792 142 3430 3429 3431 # SOLV-1000-TIP3-H1-HT SOLV-1000-TIP3-OH2-OT SOLV-1000-TIP3-H2-HT + 1793 142 3433 3432 3434 # SOLV-1001-TIP3-H1-HT SOLV-1001-TIP3-OH2-OT SOLV-1001-TIP3-H2-HT + 1794 142 3436 3435 3437 # SOLV-1002-TIP3-H1-HT SOLV-1002-TIP3-OH2-OT SOLV-1002-TIP3-H2-HT + 1795 142 3439 3438 3440 # SOLV-1003-TIP3-H1-HT SOLV-1003-TIP3-OH2-OT SOLV-1003-TIP3-H2-HT + 1796 142 3442 3441 3443 # SOLV-1004-TIP3-H1-HT SOLV-1004-TIP3-OH2-OT SOLV-1004-TIP3-H2-HT + 1797 142 3445 3444 3446 # SOLV-1005-TIP3-H1-HT SOLV-1005-TIP3-OH2-OT SOLV-1005-TIP3-H2-HT + 1798 142 3448 3447 3449 # SOLV-1006-TIP3-H1-HT SOLV-1006-TIP3-OH2-OT SOLV-1006-TIP3-H2-HT + 1799 142 3451 3450 3452 # SOLV-1007-TIP3-H1-HT SOLV-1007-TIP3-OH2-OT SOLV-1007-TIP3-H2-HT + 1800 142 3454 3453 3455 # SOLV-1008-TIP3-H1-HT SOLV-1008-TIP3-OH2-OT SOLV-1008-TIP3-H2-HT + 1801 142 3457 3456 3458 # SOLV-1009-TIP3-H1-HT SOLV-1009-TIP3-OH2-OT SOLV-1009-TIP3-H2-HT + 1802 142 3460 3459 3461 # SOLV-1010-TIP3-H1-HT SOLV-1010-TIP3-OH2-OT SOLV-1010-TIP3-H2-HT + 1803 142 3463 3462 3464 # SOLV-1011-TIP3-H1-HT SOLV-1011-TIP3-OH2-OT SOLV-1011-TIP3-H2-HT + 1804 142 3466 3465 3467 # SOLV-1012-TIP3-H1-HT SOLV-1012-TIP3-OH2-OT SOLV-1012-TIP3-H2-HT + 1805 142 3469 3468 3470 # SOLV-1013-TIP3-H1-HT SOLV-1013-TIP3-OH2-OT SOLV-1013-TIP3-H2-HT + 1806 142 3472 3471 3473 # SOLV-1014-TIP3-H1-HT SOLV-1014-TIP3-OH2-OT SOLV-1014-TIP3-H2-HT + 1807 142 3475 3474 3476 # SOLV-1015-TIP3-H1-HT SOLV-1015-TIP3-OH2-OT SOLV-1015-TIP3-H2-HT + 1808 142 3478 3477 3479 # SOLV-1016-TIP3-H1-HT SOLV-1016-TIP3-OH2-OT SOLV-1016-TIP3-H2-HT + 1809 142 3481 3480 3482 # SOLV-1017-TIP3-H1-HT SOLV-1017-TIP3-OH2-OT SOLV-1017-TIP3-H2-HT + 1810 142 3484 3483 3485 # SOLV-1018-TIP3-H1-HT SOLV-1018-TIP3-OH2-OT SOLV-1018-TIP3-H2-HT + 1811 142 3487 3486 3488 # SOLV-1019-TIP3-H1-HT SOLV-1019-TIP3-OH2-OT SOLV-1019-TIP3-H2-HT + 1812 142 3490 3489 3491 # SOLV-1020-TIP3-H1-HT SOLV-1020-TIP3-OH2-OT SOLV-1020-TIP3-H2-HT + 1813 142 3493 3492 3494 # SOLV-1021-TIP3-H1-HT SOLV-1021-TIP3-OH2-OT SOLV-1021-TIP3-H2-HT + 1814 142 3496 3495 3497 # SOLV-1022-TIP3-H1-HT SOLV-1022-TIP3-OH2-OT SOLV-1022-TIP3-H2-HT + 1815 142 3499 3498 3500 # SOLV-1023-TIP3-H1-HT SOLV-1023-TIP3-OH2-OT SOLV-1023-TIP3-H2-HT + 1816 142 3502 3501 3503 # SOLV-1024-TIP3-H1-HT SOLV-1024-TIP3-OH2-OT SOLV-1024-TIP3-H2-HT + 1817 142 3505 3504 3506 # SOLV-1025-TIP3-H1-HT SOLV-1025-TIP3-OH2-OT SOLV-1025-TIP3-H2-HT + 1818 142 3508 3507 3509 # SOLV-1026-TIP3-H1-HT SOLV-1026-TIP3-OH2-OT SOLV-1026-TIP3-H2-HT + 1819 142 3511 3510 3512 # SOLV-1027-TIP3-H1-HT SOLV-1027-TIP3-OH2-OT SOLV-1027-TIP3-H2-HT + 1820 142 3514 3513 3515 # SOLV-1028-TIP3-H1-HT SOLV-1028-TIP3-OH2-OT SOLV-1028-TIP3-H2-HT + 1821 142 3517 3516 3518 # SOLV-1029-TIP3-H1-HT SOLV-1029-TIP3-OH2-OT SOLV-1029-TIP3-H2-HT + 1822 142 3520 3519 3521 # SOLV-1030-TIP3-H1-HT SOLV-1030-TIP3-OH2-OT SOLV-1030-TIP3-H2-HT + 1823 142 3523 3522 3524 # SOLV-1031-TIP3-H1-HT SOLV-1031-TIP3-OH2-OT SOLV-1031-TIP3-H2-HT + 1824 142 3526 3525 3527 # SOLV-1032-TIP3-H1-HT SOLV-1032-TIP3-OH2-OT SOLV-1032-TIP3-H2-HT + 1825 142 3529 3528 3530 # SOLV-1033-TIP3-H1-HT SOLV-1033-TIP3-OH2-OT SOLV-1033-TIP3-H2-HT + 1826 142 3532 3531 3533 # SOLV-1034-TIP3-H1-HT SOLV-1034-TIP3-OH2-OT SOLV-1034-TIP3-H2-HT + 1827 142 3535 3534 3536 # SOLV-1035-TIP3-H1-HT SOLV-1035-TIP3-OH2-OT SOLV-1035-TIP3-H2-HT + 1828 142 3538 3537 3539 # SOLV-1036-TIP3-H1-HT SOLV-1036-TIP3-OH2-OT SOLV-1036-TIP3-H2-HT + 1829 142 3541 3540 3542 # SOLV-1037-TIP3-H1-HT SOLV-1037-TIP3-OH2-OT SOLV-1037-TIP3-H2-HT + 1830 142 3544 3543 3545 # SOLV-1038-TIP3-H1-HT SOLV-1038-TIP3-OH2-OT SOLV-1038-TIP3-H2-HT + 1831 142 3547 3546 3548 # SOLV-1039-TIP3-H1-HT SOLV-1039-TIP3-OH2-OT SOLV-1039-TIP3-H2-HT + 1832 142 3550 3549 3551 # SOLV-1040-TIP3-H1-HT SOLV-1040-TIP3-OH2-OT SOLV-1040-TIP3-H2-HT + 1833 142 3553 3552 3554 # SOLV-1041-TIP3-H1-HT SOLV-1041-TIP3-OH2-OT SOLV-1041-TIP3-H2-HT + 1834 142 3556 3555 3557 # SOLV-1042-TIP3-H1-HT SOLV-1042-TIP3-OH2-OT SOLV-1042-TIP3-H2-HT + 1835 142 3559 3558 3560 # SOLV-1043-TIP3-H1-HT SOLV-1043-TIP3-OH2-OT SOLV-1043-TIP3-H2-HT + 1836 142 3562 3561 3563 # SOLV-1044-TIP3-H1-HT SOLV-1044-TIP3-OH2-OT SOLV-1044-TIP3-H2-HT + 1837 142 3565 3564 3566 # SOLV-1045-TIP3-H1-HT SOLV-1045-TIP3-OH2-OT SOLV-1045-TIP3-H2-HT + 1838 142 3568 3567 3569 # SOLV-1046-TIP3-H1-HT SOLV-1046-TIP3-OH2-OT SOLV-1046-TIP3-H2-HT + 1839 142 3571 3570 3572 # SOLV-1047-TIP3-H1-HT SOLV-1047-TIP3-OH2-OT SOLV-1047-TIP3-H2-HT + 1840 142 3574 3573 3575 # SOLV-1048-TIP3-H1-HT SOLV-1048-TIP3-OH2-OT SOLV-1048-TIP3-H2-HT + 1841 142 3577 3576 3578 # SOLV-1049-TIP3-H1-HT SOLV-1049-TIP3-OH2-OT SOLV-1049-TIP3-H2-HT + 1842 142 3580 3579 3581 # SOLV-1050-TIP3-H1-HT SOLV-1050-TIP3-OH2-OT SOLV-1050-TIP3-H2-HT + 1843 142 3583 3582 3584 # SOLV-1051-TIP3-H1-HT SOLV-1051-TIP3-OH2-OT SOLV-1051-TIP3-H2-HT + 1844 142 3586 3585 3587 # SOLV-1052-TIP3-H1-HT SOLV-1052-TIP3-OH2-OT SOLV-1052-TIP3-H2-HT + 1845 142 3589 3588 3590 # SOLV-1053-TIP3-H1-HT SOLV-1053-TIP3-OH2-OT SOLV-1053-TIP3-H2-HT + 1846 142 3592 3591 3593 # SOLV-1054-TIP3-H1-HT SOLV-1054-TIP3-OH2-OT SOLV-1054-TIP3-H2-HT + 1847 142 3595 3594 3596 # SOLV-1055-TIP3-H1-HT SOLV-1055-TIP3-OH2-OT SOLV-1055-TIP3-H2-HT + 1848 142 3598 3597 3599 # SOLV-1056-TIP3-H1-HT SOLV-1056-TIP3-OH2-OT SOLV-1056-TIP3-H2-HT + 1849 142 3601 3600 3602 # SOLV-1057-TIP3-H1-HT SOLV-1057-TIP3-OH2-OT SOLV-1057-TIP3-H2-HT + 1850 142 3604 3603 3605 # SOLV-1058-TIP3-H1-HT SOLV-1058-TIP3-OH2-OT SOLV-1058-TIP3-H2-HT + 1851 142 3607 3606 3608 # SOLV-1059-TIP3-H1-HT SOLV-1059-TIP3-OH2-OT SOLV-1059-TIP3-H2-HT + 1852 142 3610 3609 3611 # SOLV-1060-TIP3-H1-HT SOLV-1060-TIP3-OH2-OT SOLV-1060-TIP3-H2-HT + 1853 142 3613 3612 3614 # SOLV-1061-TIP3-H1-HT SOLV-1061-TIP3-OH2-OT SOLV-1061-TIP3-H2-HT + 1854 142 3616 3615 3617 # SOLV-1062-TIP3-H1-HT SOLV-1062-TIP3-OH2-OT SOLV-1062-TIP3-H2-HT + 1855 142 3619 3618 3620 # SOLV-1063-TIP3-H1-HT SOLV-1063-TIP3-OH2-OT SOLV-1063-TIP3-H2-HT + 1856 142 3622 3621 3623 # SOLV-1064-TIP3-H1-HT SOLV-1064-TIP3-OH2-OT SOLV-1064-TIP3-H2-HT + 1857 142 3625 3624 3626 # SOLV-1065-TIP3-H1-HT SOLV-1065-TIP3-OH2-OT SOLV-1065-TIP3-H2-HT + 1858 142 3628 3627 3629 # SOLV-1066-TIP3-H1-HT SOLV-1066-TIP3-OH2-OT SOLV-1066-TIP3-H2-HT + 1859 142 3631 3630 3632 # SOLV-1067-TIP3-H1-HT SOLV-1067-TIP3-OH2-OT SOLV-1067-TIP3-H2-HT + 1860 142 3634 3633 3635 # SOLV-1068-TIP3-H1-HT SOLV-1068-TIP3-OH2-OT SOLV-1068-TIP3-H2-HT + 1861 142 3637 3636 3638 # SOLV-1069-TIP3-H1-HT SOLV-1069-TIP3-OH2-OT SOLV-1069-TIP3-H2-HT + 1862 142 3640 3639 3641 # SOLV-1070-TIP3-H1-HT SOLV-1070-TIP3-OH2-OT SOLV-1070-TIP3-H2-HT + 1863 142 3643 3642 3644 # SOLV-1071-TIP3-H1-HT SOLV-1071-TIP3-OH2-OT SOLV-1071-TIP3-H2-HT + 1864 142 3646 3645 3647 # SOLV-1072-TIP3-H1-HT SOLV-1072-TIP3-OH2-OT SOLV-1072-TIP3-H2-HT + 1865 142 3649 3648 3650 # SOLV-1073-TIP3-H1-HT SOLV-1073-TIP3-OH2-OT SOLV-1073-TIP3-H2-HT + 1866 142 3652 3651 3653 # SOLV-1074-TIP3-H1-HT SOLV-1074-TIP3-OH2-OT SOLV-1074-TIP3-H2-HT + 1867 142 3655 3654 3656 # SOLV-1075-TIP3-H1-HT SOLV-1075-TIP3-OH2-OT SOLV-1075-TIP3-H2-HT + 1868 142 3658 3657 3659 # SOLV-1076-TIP3-H1-HT SOLV-1076-TIP3-OH2-OT SOLV-1076-TIP3-H2-HT + 1869 142 3661 3660 3662 # SOLV-1077-TIP3-H1-HT SOLV-1077-TIP3-OH2-OT SOLV-1077-TIP3-H2-HT + 1870 142 3664 3663 3665 # SOLV-1078-TIP3-H1-HT SOLV-1078-TIP3-OH2-OT SOLV-1078-TIP3-H2-HT + 1871 142 3667 3666 3668 # SOLV-1079-TIP3-H1-HT SOLV-1079-TIP3-OH2-OT SOLV-1079-TIP3-H2-HT + 1872 142 3670 3669 3671 # SOLV-1080-TIP3-H1-HT SOLV-1080-TIP3-OH2-OT SOLV-1080-TIP3-H2-HT + 1873 142 3673 3672 3674 # SOLV-1081-TIP3-H1-HT SOLV-1081-TIP3-OH2-OT SOLV-1081-TIP3-H2-HT + 1874 142 3676 3675 3677 # SOLV-1082-TIP3-H1-HT SOLV-1082-TIP3-OH2-OT SOLV-1082-TIP3-H2-HT + 1875 142 3679 3678 3680 # SOLV-1083-TIP3-H1-HT SOLV-1083-TIP3-OH2-OT SOLV-1083-TIP3-H2-HT + 1876 142 3682 3681 3683 # SOLV-1084-TIP3-H1-HT SOLV-1084-TIP3-OH2-OT SOLV-1084-TIP3-H2-HT + 1877 142 3685 3684 3686 # SOLV-1085-TIP3-H1-HT SOLV-1085-TIP3-OH2-OT SOLV-1085-TIP3-H2-HT + 1878 142 3688 3687 3689 # SOLV-1086-TIP3-H1-HT SOLV-1086-TIP3-OH2-OT SOLV-1086-TIP3-H2-HT + 1879 142 3691 3690 3692 # SOLV-1087-TIP3-H1-HT SOLV-1087-TIP3-OH2-OT SOLV-1087-TIP3-H2-HT + 1880 142 3694 3693 3695 # SOLV-1088-TIP3-H1-HT SOLV-1088-TIP3-OH2-OT SOLV-1088-TIP3-H2-HT + 1881 142 3697 3696 3698 # SOLV-1089-TIP3-H1-HT SOLV-1089-TIP3-OH2-OT SOLV-1089-TIP3-H2-HT + 1882 142 3700 3699 3701 # SOLV-1090-TIP3-H1-HT SOLV-1090-TIP3-OH2-OT SOLV-1090-TIP3-H2-HT + 1883 142 3703 3702 3704 # SOLV-1091-TIP3-H1-HT SOLV-1091-TIP3-OH2-OT SOLV-1091-TIP3-H2-HT + 1884 142 3706 3705 3707 # SOLV-1092-TIP3-H1-HT SOLV-1092-TIP3-OH2-OT SOLV-1092-TIP3-H2-HT + 1885 142 3709 3708 3710 # SOLV-1093-TIP3-H1-HT SOLV-1093-TIP3-OH2-OT SOLV-1093-TIP3-H2-HT + 1886 142 3712 3711 3713 # SOLV-1094-TIP3-H1-HT SOLV-1094-TIP3-OH2-OT SOLV-1094-TIP3-H2-HT + 1887 142 3715 3714 3716 # SOLV-1095-TIP3-H1-HT SOLV-1095-TIP3-OH2-OT SOLV-1095-TIP3-H2-HT + 1888 142 3718 3717 3719 # SOLV-1096-TIP3-H1-HT SOLV-1096-TIP3-OH2-OT SOLV-1096-TIP3-H2-HT + 1889 142 3721 3720 3722 # SOLV-1097-TIP3-H1-HT SOLV-1097-TIP3-OH2-OT SOLV-1097-TIP3-H2-HT + 1890 142 3724 3723 3725 # SOLV-1098-TIP3-H1-HT SOLV-1098-TIP3-OH2-OT SOLV-1098-TIP3-H2-HT + 1891 142 3727 3726 3728 # SOLV-1099-TIP3-H1-HT SOLV-1099-TIP3-OH2-OT SOLV-1099-TIP3-H2-HT + 1892 142 3730 3729 3731 # SOLV-1100-TIP3-H1-HT SOLV-1100-TIP3-OH2-OT SOLV-1100-TIP3-H2-HT + 1893 142 3733 3732 3734 # SOLV-1101-TIP3-H1-HT SOLV-1101-TIP3-OH2-OT SOLV-1101-TIP3-H2-HT + 1894 142 3736 3735 3737 # SOLV-1102-TIP3-H1-HT SOLV-1102-TIP3-OH2-OT SOLV-1102-TIP3-H2-HT + 1895 142 3739 3738 3740 # SOLV-1103-TIP3-H1-HT SOLV-1103-TIP3-OH2-OT SOLV-1103-TIP3-H2-HT + 1896 142 3742 3741 3743 # SOLV-1104-TIP3-H1-HT SOLV-1104-TIP3-OH2-OT SOLV-1104-TIP3-H2-HT + 1897 142 3745 3744 3746 # SOLV-1105-TIP3-H1-HT SOLV-1105-TIP3-OH2-OT SOLV-1105-TIP3-H2-HT + 1898 142 3748 3747 3749 # SOLV-1106-TIP3-H1-HT SOLV-1106-TIP3-OH2-OT SOLV-1106-TIP3-H2-HT + 1899 142 3751 3750 3752 # SOLV-1107-TIP3-H1-HT SOLV-1107-TIP3-OH2-OT SOLV-1107-TIP3-H2-HT + 1900 142 3754 3753 3755 # SOLV-1108-TIP3-H1-HT SOLV-1108-TIP3-OH2-OT SOLV-1108-TIP3-H2-HT + 1901 142 3757 3756 3758 # SOLV-1109-TIP3-H1-HT SOLV-1109-TIP3-OH2-OT SOLV-1109-TIP3-H2-HT + 1902 142 3760 3759 3761 # SOLV-1110-TIP3-H1-HT SOLV-1110-TIP3-OH2-OT SOLV-1110-TIP3-H2-HT + 1903 142 3763 3762 3764 # SOLV-1111-TIP3-H1-HT SOLV-1111-TIP3-OH2-OT SOLV-1111-TIP3-H2-HT + 1904 142 3766 3765 3767 # SOLV-1112-TIP3-H1-HT SOLV-1112-TIP3-OH2-OT SOLV-1112-TIP3-H2-HT + 1905 142 3769 3768 3770 # SOLV-1113-TIP3-H1-HT SOLV-1113-TIP3-OH2-OT SOLV-1113-TIP3-H2-HT + 1906 142 3772 3771 3773 # SOLV-1114-TIP3-H1-HT SOLV-1114-TIP3-OH2-OT SOLV-1114-TIP3-H2-HT + 1907 142 3775 3774 3776 # SOLV-1115-TIP3-H1-HT SOLV-1115-TIP3-OH2-OT SOLV-1115-TIP3-H2-HT + 1908 142 3778 3777 3779 # SOLV-1116-TIP3-H1-HT SOLV-1116-TIP3-OH2-OT SOLV-1116-TIP3-H2-HT + 1909 142 3781 3780 3782 # SOLV-1117-TIP3-H1-HT SOLV-1117-TIP3-OH2-OT SOLV-1117-TIP3-H2-HT + 1910 142 3784 3783 3785 # SOLV-1118-TIP3-H1-HT SOLV-1118-TIP3-OH2-OT SOLV-1118-TIP3-H2-HT + 1911 142 3787 3786 3788 # SOLV-1119-TIP3-H1-HT SOLV-1119-TIP3-OH2-OT SOLV-1119-TIP3-H2-HT + 1912 142 3790 3789 3791 # SOLV-1120-TIP3-H1-HT SOLV-1120-TIP3-OH2-OT SOLV-1120-TIP3-H2-HT + 1913 142 3793 3792 3794 # SOLV-1121-TIP3-H1-HT SOLV-1121-TIP3-OH2-OT SOLV-1121-TIP3-H2-HT + 1914 142 3796 3795 3797 # SOLV-1122-TIP3-H1-HT SOLV-1122-TIP3-OH2-OT SOLV-1122-TIP3-H2-HT + 1915 142 3799 3798 3800 # SOLV-1123-TIP3-H1-HT SOLV-1123-TIP3-OH2-OT SOLV-1123-TIP3-H2-HT + 1916 142 3802 3801 3803 # SOLV-1124-TIP3-H1-HT SOLV-1124-TIP3-OH2-OT SOLV-1124-TIP3-H2-HT + 1917 142 3805 3804 3806 # SOLV-1125-TIP3-H1-HT SOLV-1125-TIP3-OH2-OT SOLV-1125-TIP3-H2-HT + 1918 142 3808 3807 3809 # SOLV-1126-TIP3-H1-HT SOLV-1126-TIP3-OH2-OT SOLV-1126-TIP3-H2-HT + 1919 142 3811 3810 3812 # SOLV-1127-TIP3-H1-HT SOLV-1127-TIP3-OH2-OT SOLV-1127-TIP3-H2-HT + 1920 142 3814 3813 3815 # SOLV-1128-TIP3-H1-HT SOLV-1128-TIP3-OH2-OT SOLV-1128-TIP3-H2-HT + 1921 142 3817 3816 3818 # SOLV-1129-TIP3-H1-HT SOLV-1129-TIP3-OH2-OT SOLV-1129-TIP3-H2-HT + 1922 142 3820 3819 3821 # SOLV-1130-TIP3-H1-HT SOLV-1130-TIP3-OH2-OT SOLV-1130-TIP3-H2-HT + 1923 142 3823 3822 3824 # SOLV-1131-TIP3-H1-HT SOLV-1131-TIP3-OH2-OT SOLV-1131-TIP3-H2-HT + 1924 142 3826 3825 3827 # SOLV-1132-TIP3-H1-HT SOLV-1132-TIP3-OH2-OT SOLV-1132-TIP3-H2-HT + 1925 142 3829 3828 3830 # SOLV-1133-TIP3-H1-HT SOLV-1133-TIP3-OH2-OT SOLV-1133-TIP3-H2-HT + 1926 142 3832 3831 3833 # SOLV-1134-TIP3-H1-HT SOLV-1134-TIP3-OH2-OT SOLV-1134-TIP3-H2-HT + 1927 142 3835 3834 3836 # SOLV-1135-TIP3-H1-HT SOLV-1135-TIP3-OH2-OT SOLV-1135-TIP3-H2-HT + 1928 142 3838 3837 3839 # SOLV-1136-TIP3-H1-HT SOLV-1136-TIP3-OH2-OT SOLV-1136-TIP3-H2-HT + 1929 142 3841 3840 3842 # SOLV-1137-TIP3-H1-HT SOLV-1137-TIP3-OH2-OT SOLV-1137-TIP3-H2-HT + 1930 142 3844 3843 3845 # SOLV-1138-TIP3-H1-HT SOLV-1138-TIP3-OH2-OT SOLV-1138-TIP3-H2-HT + 1931 142 3847 3846 3848 # SOLV-1139-TIP3-H1-HT SOLV-1139-TIP3-OH2-OT SOLV-1139-TIP3-H2-HT + 1932 142 3850 3849 3851 # SOLV-1140-TIP3-H1-HT SOLV-1140-TIP3-OH2-OT SOLV-1140-TIP3-H2-HT + 1933 142 3853 3852 3854 # SOLV-1141-TIP3-H1-HT SOLV-1141-TIP3-OH2-OT SOLV-1141-TIP3-H2-HT + 1934 142 3856 3855 3857 # SOLV-1142-TIP3-H1-HT SOLV-1142-TIP3-OH2-OT SOLV-1142-TIP3-H2-HT + 1935 142 3859 3858 3860 # SOLV-1143-TIP3-H1-HT SOLV-1143-TIP3-OH2-OT SOLV-1143-TIP3-H2-HT + 1936 142 3862 3861 3863 # SOLV-1144-TIP3-H1-HT SOLV-1144-TIP3-OH2-OT SOLV-1144-TIP3-H2-HT + 1937 142 3865 3864 3866 # SOLV-1145-TIP3-H1-HT SOLV-1145-TIP3-OH2-OT SOLV-1145-TIP3-H2-HT + 1938 142 3868 3867 3869 # SOLV-1146-TIP3-H1-HT SOLV-1146-TIP3-OH2-OT SOLV-1146-TIP3-H2-HT + 1939 142 3871 3870 3872 # SOLV-1147-TIP3-H1-HT SOLV-1147-TIP3-OH2-OT SOLV-1147-TIP3-H2-HT + 1940 142 3874 3873 3875 # SOLV-1148-TIP3-H1-HT SOLV-1148-TIP3-OH2-OT SOLV-1148-TIP3-H2-HT + 1941 142 3877 3876 3878 # SOLV-1149-TIP3-H1-HT SOLV-1149-TIP3-OH2-OT SOLV-1149-TIP3-H2-HT + 1942 142 3880 3879 3881 # SOLV-1150-TIP3-H1-HT SOLV-1150-TIP3-OH2-OT SOLV-1150-TIP3-H2-HT + 1943 142 3883 3882 3884 # SOLV-1151-TIP3-H1-HT SOLV-1151-TIP3-OH2-OT SOLV-1151-TIP3-H2-HT + 1944 142 3886 3885 3887 # SOLV-1152-TIP3-H1-HT SOLV-1152-TIP3-OH2-OT SOLV-1152-TIP3-H2-HT + 1945 142 3889 3888 3890 # SOLV-1153-TIP3-H1-HT SOLV-1153-TIP3-OH2-OT SOLV-1153-TIP3-H2-HT + 1946 142 3892 3891 3893 # SOLV-1154-TIP3-H1-HT SOLV-1154-TIP3-OH2-OT SOLV-1154-TIP3-H2-HT + 1947 142 3895 3894 3896 # SOLV-1155-TIP3-H1-HT SOLV-1155-TIP3-OH2-OT SOLV-1155-TIP3-H2-HT + 1948 142 3898 3897 3899 # SOLV-1156-TIP3-H1-HT SOLV-1156-TIP3-OH2-OT SOLV-1156-TIP3-H2-HT + 1949 142 3901 3900 3902 # SOLV-1157-TIP3-H1-HT SOLV-1157-TIP3-OH2-OT SOLV-1157-TIP3-H2-HT + 1950 142 3904 3903 3905 # SOLV-1158-TIP3-H1-HT SOLV-1158-TIP3-OH2-OT SOLV-1158-TIP3-H2-HT + 1951 142 3907 3906 3908 # SOLV-1159-TIP3-H1-HT SOLV-1159-TIP3-OH2-OT SOLV-1159-TIP3-H2-HT + 1952 142 3910 3909 3911 # SOLV-1160-TIP3-H1-HT SOLV-1160-TIP3-OH2-OT SOLV-1160-TIP3-H2-HT + 1953 142 3913 3912 3914 # SOLV-1161-TIP3-H1-HT SOLV-1161-TIP3-OH2-OT SOLV-1161-TIP3-H2-HT + 1954 142 3916 3915 3917 # SOLV-1162-TIP3-H1-HT SOLV-1162-TIP3-OH2-OT SOLV-1162-TIP3-H2-HT + 1955 142 3919 3918 3920 # SOLV-1163-TIP3-H1-HT SOLV-1163-TIP3-OH2-OT SOLV-1163-TIP3-H2-HT + 1956 142 3922 3921 3923 # SOLV-1164-TIP3-H1-HT SOLV-1164-TIP3-OH2-OT SOLV-1164-TIP3-H2-HT + 1957 142 3925 3924 3926 # SOLV-1165-TIP3-H1-HT SOLV-1165-TIP3-OH2-OT SOLV-1165-TIP3-H2-HT + 1958 142 3928 3927 3929 # SOLV-1166-TIP3-H1-HT SOLV-1166-TIP3-OH2-OT SOLV-1166-TIP3-H2-HT + 1959 142 3931 3930 3932 # SOLV-1167-TIP3-H1-HT SOLV-1167-TIP3-OH2-OT SOLV-1167-TIP3-H2-HT + 1960 142 3934 3933 3935 # SOLV-1168-TIP3-H1-HT SOLV-1168-TIP3-OH2-OT SOLV-1168-TIP3-H2-HT + 1961 142 3937 3936 3938 # SOLV-1169-TIP3-H1-HT SOLV-1169-TIP3-OH2-OT SOLV-1169-TIP3-H2-HT + 1962 142 3940 3939 3941 # SOLV-1170-TIP3-H1-HT SOLV-1170-TIP3-OH2-OT SOLV-1170-TIP3-H2-HT + 1963 142 3943 3942 3944 # SOLV-1171-TIP3-H1-HT SOLV-1171-TIP3-OH2-OT SOLV-1171-TIP3-H2-HT + 1964 142 3946 3945 3947 # SOLV-1172-TIP3-H1-HT SOLV-1172-TIP3-OH2-OT SOLV-1172-TIP3-H2-HT + 1965 142 3949 3948 3950 # SOLV-1173-TIP3-H1-HT SOLV-1173-TIP3-OH2-OT SOLV-1173-TIP3-H2-HT + 1966 142 3952 3951 3953 # SOLV-1174-TIP3-H1-HT SOLV-1174-TIP3-OH2-OT SOLV-1174-TIP3-H2-HT + 1967 142 3955 3954 3956 # SOLV-1175-TIP3-H1-HT SOLV-1175-TIP3-OH2-OT SOLV-1175-TIP3-H2-HT + 1968 142 3958 3957 3959 # SOLV-1176-TIP3-H1-HT SOLV-1176-TIP3-OH2-OT SOLV-1176-TIP3-H2-HT + 1969 142 3961 3960 3962 # SOLV-1177-TIP3-H1-HT SOLV-1177-TIP3-OH2-OT SOLV-1177-TIP3-H2-HT + 1970 142 3964 3963 3965 # SOLV-1178-TIP3-H1-HT SOLV-1178-TIP3-OH2-OT SOLV-1178-TIP3-H2-HT + 1971 142 3967 3966 3968 # SOLV-1179-TIP3-H1-HT SOLV-1179-TIP3-OH2-OT SOLV-1179-TIP3-H2-HT + 1972 142 3970 3969 3971 # SOLV-1180-TIP3-H1-HT SOLV-1180-TIP3-OH2-OT SOLV-1180-TIP3-H2-HT + 1973 142 3973 3972 3974 # SOLV-1181-TIP3-H1-HT SOLV-1181-TIP3-OH2-OT SOLV-1181-TIP3-H2-HT + 1974 142 3976 3975 3977 # SOLV-1182-TIP3-H1-HT SOLV-1182-TIP3-OH2-OT SOLV-1182-TIP3-H2-HT + 1975 142 3979 3978 3980 # SOLV-1183-TIP3-H1-HT SOLV-1183-TIP3-OH2-OT SOLV-1183-TIP3-H2-HT + 1976 142 3982 3981 3983 # SOLV-1184-TIP3-H1-HT SOLV-1184-TIP3-OH2-OT SOLV-1184-TIP3-H2-HT + 1977 142 3985 3984 3986 # SOLV-1185-TIP3-H1-HT SOLV-1185-TIP3-OH2-OT SOLV-1185-TIP3-H2-HT + 1978 142 3988 3987 3989 # SOLV-1186-TIP3-H1-HT SOLV-1186-TIP3-OH2-OT SOLV-1186-TIP3-H2-HT + 1979 142 3991 3990 3992 # SOLV-1187-TIP3-H1-HT SOLV-1187-TIP3-OH2-OT SOLV-1187-TIP3-H2-HT + 1980 142 3994 3993 3995 # SOLV-1188-TIP3-H1-HT SOLV-1188-TIP3-OH2-OT SOLV-1188-TIP3-H2-HT + 1981 142 3997 3996 3998 # SOLV-1189-TIP3-H1-HT SOLV-1189-TIP3-OH2-OT SOLV-1189-TIP3-H2-HT + 1982 142 4000 3999 4001 # SOLV-1190-TIP3-H1-HT SOLV-1190-TIP3-OH2-OT SOLV-1190-TIP3-H2-HT + 1983 142 4003 4002 4004 # SOLV-1191-TIP3-H1-HT SOLV-1191-TIP3-OH2-OT SOLV-1191-TIP3-H2-HT + 1984 142 4006 4005 4007 # SOLV-1192-TIP3-H1-HT SOLV-1192-TIP3-OH2-OT SOLV-1192-TIP3-H2-HT + 1985 142 4009 4008 4010 # SOLV-1193-TIP3-H1-HT SOLV-1193-TIP3-OH2-OT SOLV-1193-TIP3-H2-HT + 1986 142 4012 4011 4013 # SOLV-1194-TIP3-H1-HT SOLV-1194-TIP3-OH2-OT SOLV-1194-TIP3-H2-HT + 1987 142 4015 4014 4016 # SOLV-1195-TIP3-H1-HT SOLV-1195-TIP3-OH2-OT SOLV-1195-TIP3-H2-HT + 1988 142 4018 4017 4019 # SOLV-1196-TIP3-H1-HT SOLV-1196-TIP3-OH2-OT SOLV-1196-TIP3-H2-HT + 1989 142 4021 4020 4022 # SOLV-1197-TIP3-H1-HT SOLV-1197-TIP3-OH2-OT SOLV-1197-TIP3-H2-HT + 1990 142 4024 4023 4025 # SOLV-1198-TIP3-H1-HT SOLV-1198-TIP3-OH2-OT SOLV-1198-TIP3-H2-HT + 1991 142 4027 4026 4028 # SOLV-1199-TIP3-H1-HT SOLV-1199-TIP3-OH2-OT SOLV-1199-TIP3-H2-HT + 1992 142 4030 4029 4031 # SOLV-1200-TIP3-H1-HT SOLV-1200-TIP3-OH2-OT SOLV-1200-TIP3-H2-HT + 1993 142 4033 4032 4034 # SOLV-1201-TIP3-H1-HT SOLV-1201-TIP3-OH2-OT SOLV-1201-TIP3-H2-HT + 1994 142 4036 4035 4037 # SOLV-1202-TIP3-H1-HT SOLV-1202-TIP3-OH2-OT SOLV-1202-TIP3-H2-HT + 1995 142 4039 4038 4040 # SOLV-1203-TIP3-H1-HT SOLV-1203-TIP3-OH2-OT SOLV-1203-TIP3-H2-HT + 1996 142 4042 4041 4043 # SOLV-1204-TIP3-H1-HT SOLV-1204-TIP3-OH2-OT SOLV-1204-TIP3-H2-HT + 1997 142 4045 4044 4046 # SOLV-1205-TIP3-H1-HT SOLV-1205-TIP3-OH2-OT SOLV-1205-TIP3-H2-HT + 1998 142 4048 4047 4049 # SOLV-1206-TIP3-H1-HT SOLV-1206-TIP3-OH2-OT SOLV-1206-TIP3-H2-HT + 1999 142 4051 4050 4052 # SOLV-1207-TIP3-H1-HT SOLV-1207-TIP3-OH2-OT SOLV-1207-TIP3-H2-HT + 2000 142 4054 4053 4055 # SOLV-1208-TIP3-H1-HT SOLV-1208-TIP3-OH2-OT SOLV-1208-TIP3-H2-HT + 2001 142 4057 4056 4058 # SOLV-1209-TIP3-H1-HT SOLV-1209-TIP3-OH2-OT SOLV-1209-TIP3-H2-HT + 2002 142 4060 4059 4061 # SOLV-1210-TIP3-H1-HT SOLV-1210-TIP3-OH2-OT SOLV-1210-TIP3-H2-HT + 2003 142 4063 4062 4064 # SOLV-1211-TIP3-H1-HT SOLV-1211-TIP3-OH2-OT SOLV-1211-TIP3-H2-HT + 2004 142 4066 4065 4067 # SOLV-1212-TIP3-H1-HT SOLV-1212-TIP3-OH2-OT SOLV-1212-TIP3-H2-HT + 2005 142 4069 4068 4070 # SOLV-1213-TIP3-H1-HT SOLV-1213-TIP3-OH2-OT SOLV-1213-TIP3-H2-HT + 2006 142 4072 4071 4073 # SOLV-1214-TIP3-H1-HT SOLV-1214-TIP3-OH2-OT SOLV-1214-TIP3-H2-HT + 2007 142 4075 4074 4076 # SOLV-1215-TIP3-H1-HT SOLV-1215-TIP3-OH2-OT SOLV-1215-TIP3-H2-HT + 2008 142 4078 4077 4079 # SOLV-1216-TIP3-H1-HT SOLV-1216-TIP3-OH2-OT SOLV-1216-TIP3-H2-HT + 2009 142 4081 4080 4082 # SOLV-1217-TIP3-H1-HT SOLV-1217-TIP3-OH2-OT SOLV-1217-TIP3-H2-HT + 2010 142 4084 4083 4085 # SOLV-1218-TIP3-H1-HT SOLV-1218-TIP3-OH2-OT SOLV-1218-TIP3-H2-HT + 2011 142 4087 4086 4088 # SOLV-1219-TIP3-H1-HT SOLV-1219-TIP3-OH2-OT SOLV-1219-TIP3-H2-HT + 2012 142 4090 4089 4091 # SOLV-1220-TIP3-H1-HT SOLV-1220-TIP3-OH2-OT SOLV-1220-TIP3-H2-HT + 2013 142 4093 4092 4094 # SOLV-1221-TIP3-H1-HT SOLV-1221-TIP3-OH2-OT SOLV-1221-TIP3-H2-HT + 2014 142 4096 4095 4097 # SOLV-1222-TIP3-H1-HT SOLV-1222-TIP3-OH2-OT SOLV-1222-TIP3-H2-HT + 2015 142 4099 4098 4100 # SOLV-1223-TIP3-H1-HT SOLV-1223-TIP3-OH2-OT SOLV-1223-TIP3-H2-HT + 2016 142 4102 4101 4103 # SOLV-1224-TIP3-H1-HT SOLV-1224-TIP3-OH2-OT SOLV-1224-TIP3-H2-HT + 2017 142 4105 4104 4106 # SOLV-1225-TIP3-H1-HT SOLV-1225-TIP3-OH2-OT SOLV-1225-TIP3-H2-HT + 2018 142 4108 4107 4109 # SOLV-1226-TIP3-H1-HT SOLV-1226-TIP3-OH2-OT SOLV-1226-TIP3-H2-HT + 2019 142 4111 4110 4112 # SOLV-1227-TIP3-H1-HT SOLV-1227-TIP3-OH2-OT SOLV-1227-TIP3-H2-HT + 2020 142 4114 4113 4115 # SOLV-1228-TIP3-H1-HT SOLV-1228-TIP3-OH2-OT SOLV-1228-TIP3-H2-HT + 2021 142 4117 4116 4118 # SOLV-1229-TIP3-H1-HT SOLV-1229-TIP3-OH2-OT SOLV-1229-TIP3-H2-HT + 2022 142 4120 4119 4121 # SOLV-1230-TIP3-H1-HT SOLV-1230-TIP3-OH2-OT SOLV-1230-TIP3-H2-HT + 2023 142 4123 4122 4124 # SOLV-1231-TIP3-H1-HT SOLV-1231-TIP3-OH2-OT SOLV-1231-TIP3-H2-HT + 2024 142 4126 4125 4127 # SOLV-1232-TIP3-H1-HT SOLV-1232-TIP3-OH2-OT SOLV-1232-TIP3-H2-HT + 2025 142 4129 4128 4130 # SOLV-1233-TIP3-H1-HT SOLV-1233-TIP3-OH2-OT SOLV-1233-TIP3-H2-HT + 2026 142 4132 4131 4133 # SOLV-1234-TIP3-H1-HT SOLV-1234-TIP3-OH2-OT SOLV-1234-TIP3-H2-HT + 2027 142 4135 4134 4136 # SOLV-1235-TIP3-H1-HT SOLV-1235-TIP3-OH2-OT SOLV-1235-TIP3-H2-HT + 2028 142 4138 4137 4139 # SOLV-1236-TIP3-H1-HT SOLV-1236-TIP3-OH2-OT SOLV-1236-TIP3-H2-HT + 2029 142 4141 4140 4142 # SOLV-1237-TIP3-H1-HT SOLV-1237-TIP3-OH2-OT SOLV-1237-TIP3-H2-HT + 2030 142 4144 4143 4145 # SOLV-1238-TIP3-H1-HT SOLV-1238-TIP3-OH2-OT SOLV-1238-TIP3-H2-HT + 2031 142 4147 4146 4148 # SOLV-1239-TIP3-H1-HT SOLV-1239-TIP3-OH2-OT SOLV-1239-TIP3-H2-HT + 2032 142 4150 4149 4151 # SOLV-1240-TIP3-H1-HT SOLV-1240-TIP3-OH2-OT SOLV-1240-TIP3-H2-HT + 2033 142 4153 4152 4154 # SOLV-1241-TIP3-H1-HT SOLV-1241-TIP3-OH2-OT SOLV-1241-TIP3-H2-HT + 2034 142 4156 4155 4157 # SOLV-1242-TIP3-H1-HT SOLV-1242-TIP3-OH2-OT SOLV-1242-TIP3-H2-HT + 2035 142 4159 4158 4160 # SOLV-1243-TIP3-H1-HT SOLV-1243-TIP3-OH2-OT SOLV-1243-TIP3-H2-HT + 2036 142 4162 4161 4163 # SOLV-1244-TIP3-H1-HT SOLV-1244-TIP3-OH2-OT SOLV-1244-TIP3-H2-HT + 2037 142 4165 4164 4166 # SOLV-1245-TIP3-H1-HT SOLV-1245-TIP3-OH2-OT SOLV-1245-TIP3-H2-HT + 2038 142 4168 4167 4169 # SOLV-1246-TIP3-H1-HT SOLV-1246-TIP3-OH2-OT SOLV-1246-TIP3-H2-HT + 2039 142 4171 4170 4172 # SOLV-1247-TIP3-H1-HT SOLV-1247-TIP3-OH2-OT SOLV-1247-TIP3-H2-HT + 2040 142 4174 4173 4175 # SOLV-1248-TIP3-H1-HT SOLV-1248-TIP3-OH2-OT SOLV-1248-TIP3-H2-HT + 2041 142 4177 4176 4178 # SOLV-1249-TIP3-H1-HT SOLV-1249-TIP3-OH2-OT SOLV-1249-TIP3-H2-HT + 2042 142 4180 4179 4181 # SOLV-1250-TIP3-H1-HT SOLV-1250-TIP3-OH2-OT SOLV-1250-TIP3-H2-HT + 2043 142 4183 4182 4184 # SOLV-1251-TIP3-H1-HT SOLV-1251-TIP3-OH2-OT SOLV-1251-TIP3-H2-HT + 2044 142 4186 4185 4187 # SOLV-1252-TIP3-H1-HT SOLV-1252-TIP3-OH2-OT SOLV-1252-TIP3-H2-HT + 2045 142 4189 4188 4190 # SOLV-1253-TIP3-H1-HT SOLV-1253-TIP3-OH2-OT SOLV-1253-TIP3-H2-HT + 2046 142 4192 4191 4193 # SOLV-1254-TIP3-H1-HT SOLV-1254-TIP3-OH2-OT SOLV-1254-TIP3-H2-HT + 2047 142 4195 4194 4196 # SOLV-1255-TIP3-H1-HT SOLV-1255-TIP3-OH2-OT SOLV-1255-TIP3-H2-HT + 2048 142 4198 4197 4199 # SOLV-1256-TIP3-H1-HT SOLV-1256-TIP3-OH2-OT SOLV-1256-TIP3-H2-HT + 2049 142 4201 4200 4202 # SOLV-1257-TIP3-H1-HT SOLV-1257-TIP3-OH2-OT SOLV-1257-TIP3-H2-HT + 2050 142 4204 4203 4205 # SOLV-1258-TIP3-H1-HT SOLV-1258-TIP3-OH2-OT SOLV-1258-TIP3-H2-HT + 2051 142 4207 4206 4208 # SOLV-1259-TIP3-H1-HT SOLV-1259-TIP3-OH2-OT SOLV-1259-TIP3-H2-HT + 2052 142 4210 4209 4211 # SOLV-1260-TIP3-H1-HT SOLV-1260-TIP3-OH2-OT SOLV-1260-TIP3-H2-HT + 2053 142 4213 4212 4214 # SOLV-1261-TIP3-H1-HT SOLV-1261-TIP3-OH2-OT SOLV-1261-TIP3-H2-HT + 2054 142 4216 4215 4217 # SOLV-1262-TIP3-H1-HT SOLV-1262-TIP3-OH2-OT SOLV-1262-TIP3-H2-HT + 2055 142 4219 4218 4220 # SOLV-1263-TIP3-H1-HT SOLV-1263-TIP3-OH2-OT SOLV-1263-TIP3-H2-HT + 2056 142 4222 4221 4223 # SOLV-1264-TIP3-H1-HT SOLV-1264-TIP3-OH2-OT SOLV-1264-TIP3-H2-HT + 2057 142 4225 4224 4226 # SOLV-1265-TIP3-H1-HT SOLV-1265-TIP3-OH2-OT SOLV-1265-TIP3-H2-HT + 2058 142 4228 4227 4229 # SOLV-1266-TIP3-H1-HT SOLV-1266-TIP3-OH2-OT SOLV-1266-TIP3-H2-HT + 2059 142 4231 4230 4232 # SOLV-1267-TIP3-H1-HT SOLV-1267-TIP3-OH2-OT SOLV-1267-TIP3-H2-HT + 2060 142 4234 4233 4235 # SOLV-1268-TIP3-H1-HT SOLV-1268-TIP3-OH2-OT SOLV-1268-TIP3-H2-HT + 2061 142 4237 4236 4238 # SOLV-1269-TIP3-H1-HT SOLV-1269-TIP3-OH2-OT SOLV-1269-TIP3-H2-HT + 2062 142 4240 4239 4241 # SOLV-1270-TIP3-H1-HT SOLV-1270-TIP3-OH2-OT SOLV-1270-TIP3-H2-HT + 2063 142 4243 4242 4244 # SOLV-1271-TIP3-H1-HT SOLV-1271-TIP3-OH2-OT SOLV-1271-TIP3-H2-HT + 2064 142 4246 4245 4247 # SOLV-1272-TIP3-H1-HT SOLV-1272-TIP3-OH2-OT SOLV-1272-TIP3-H2-HT + 2065 142 4249 4248 4250 # SOLV-1273-TIP3-H1-HT SOLV-1273-TIP3-OH2-OT SOLV-1273-TIP3-H2-HT + 2066 142 4252 4251 4253 # SOLV-1274-TIP3-H1-HT SOLV-1274-TIP3-OH2-OT SOLV-1274-TIP3-H2-HT + 2067 142 4255 4254 4256 # SOLV-1275-TIP3-H1-HT SOLV-1275-TIP3-OH2-OT SOLV-1275-TIP3-H2-HT + 2068 142 4258 4257 4259 # SOLV-1276-TIP3-H1-HT SOLV-1276-TIP3-OH2-OT SOLV-1276-TIP3-H2-HT + 2069 142 4261 4260 4262 # SOLV-1277-TIP3-H1-HT SOLV-1277-TIP3-OH2-OT SOLV-1277-TIP3-H2-HT + 2070 142 4264 4263 4265 # SOLV-1278-TIP3-H1-HT SOLV-1278-TIP3-OH2-OT SOLV-1278-TIP3-H2-HT + 2071 142 4267 4266 4268 # SOLV-1279-TIP3-H1-HT SOLV-1279-TIP3-OH2-OT SOLV-1279-TIP3-H2-HT + 2072 142 4270 4269 4271 # SOLV-1280-TIP3-H1-HT SOLV-1280-TIP3-OH2-OT SOLV-1280-TIP3-H2-HT + 2073 142 4273 4272 4274 # SOLV-1281-TIP3-H1-HT SOLV-1281-TIP3-OH2-OT SOLV-1281-TIP3-H2-HT + 2074 142 4276 4275 4277 # SOLV-1282-TIP3-H1-HT SOLV-1282-TIP3-OH2-OT SOLV-1282-TIP3-H2-HT + 2075 142 4279 4278 4280 # SOLV-1283-TIP3-H1-HT SOLV-1283-TIP3-OH2-OT SOLV-1283-TIP3-H2-HT + 2076 142 4282 4281 4283 # SOLV-1284-TIP3-H1-HT SOLV-1284-TIP3-OH2-OT SOLV-1284-TIP3-H2-HT + 2077 142 4285 4284 4286 # SOLV-1285-TIP3-H1-HT SOLV-1285-TIP3-OH2-OT SOLV-1285-TIP3-H2-HT + 2078 142 4288 4287 4289 # SOLV-1286-TIP3-H1-HT SOLV-1286-TIP3-OH2-OT SOLV-1286-TIP3-H2-HT + 2079 142 4291 4290 4292 # SOLV-1287-TIP3-H1-HT SOLV-1287-TIP3-OH2-OT SOLV-1287-TIP3-H2-HT + 2080 142 4294 4293 4295 # SOLV-1288-TIP3-H1-HT SOLV-1288-TIP3-OH2-OT SOLV-1288-TIP3-H2-HT + 2081 142 4297 4296 4298 # SOLV-1289-TIP3-H1-HT SOLV-1289-TIP3-OH2-OT SOLV-1289-TIP3-H2-HT + 2082 142 4300 4299 4301 # SOLV-1290-TIP3-H1-HT SOLV-1290-TIP3-OH2-OT SOLV-1290-TIP3-H2-HT + 2083 142 4303 4302 4304 # SOLV-1291-TIP3-H1-HT SOLV-1291-TIP3-OH2-OT SOLV-1291-TIP3-H2-HT + 2084 142 4306 4305 4307 # SOLV-1292-TIP3-H1-HT SOLV-1292-TIP3-OH2-OT SOLV-1292-TIP3-H2-HT + 2085 142 4309 4308 4310 # SOLV-1293-TIP3-H1-HT SOLV-1293-TIP3-OH2-OT SOLV-1293-TIP3-H2-HT + 2086 142 4312 4311 4313 # SOLV-1294-TIP3-H1-HT SOLV-1294-TIP3-OH2-OT SOLV-1294-TIP3-H2-HT + 2087 142 4315 4314 4316 # SOLV-1295-TIP3-H1-HT SOLV-1295-TIP3-OH2-OT SOLV-1295-TIP3-H2-HT + 2088 142 4318 4317 4319 # SOLV-1296-TIP3-H1-HT SOLV-1296-TIP3-OH2-OT SOLV-1296-TIP3-H2-HT + 2089 142 4321 4320 4322 # SOLV-1297-TIP3-H1-HT SOLV-1297-TIP3-OH2-OT SOLV-1297-TIP3-H2-HT + 2090 142 4324 4323 4325 # SOLV-1298-TIP3-H1-HT SOLV-1298-TIP3-OH2-OT SOLV-1298-TIP3-H2-HT + 2091 142 4327 4326 4328 # SOLV-1299-TIP3-H1-HT SOLV-1299-TIP3-OH2-OT SOLV-1299-TIP3-H2-HT + 2092 142 4330 4329 4331 # SOLV-1300-TIP3-H1-HT SOLV-1300-TIP3-OH2-OT SOLV-1300-TIP3-H2-HT + 2093 142 4333 4332 4334 # SOLV-1301-TIP3-H1-HT SOLV-1301-TIP3-OH2-OT SOLV-1301-TIP3-H2-HT + 2094 142 4336 4335 4337 # SOLV-1302-TIP3-H1-HT SOLV-1302-TIP3-OH2-OT SOLV-1302-TIP3-H2-HT + 2095 142 4339 4338 4340 # SOLV-1303-TIP3-H1-HT SOLV-1303-TIP3-OH2-OT SOLV-1303-TIP3-H2-HT + 2096 142 4342 4341 4343 # SOLV-1304-TIP3-H1-HT SOLV-1304-TIP3-OH2-OT SOLV-1304-TIP3-H2-HT + 2097 142 4345 4344 4346 # SOLV-1305-TIP3-H1-HT SOLV-1305-TIP3-OH2-OT SOLV-1305-TIP3-H2-HT + 2098 142 4348 4347 4349 # SOLV-1306-TIP3-H1-HT SOLV-1306-TIP3-OH2-OT SOLV-1306-TIP3-H2-HT + 2099 142 4351 4350 4352 # SOLV-1307-TIP3-H1-HT SOLV-1307-TIP3-OH2-OT SOLV-1307-TIP3-H2-HT + 2100 142 4354 4353 4355 # SOLV-1308-TIP3-H1-HT SOLV-1308-TIP3-OH2-OT SOLV-1308-TIP3-H2-HT + 2101 142 4357 4356 4358 # SOLV-1309-TIP3-H1-HT SOLV-1309-TIP3-OH2-OT SOLV-1309-TIP3-H2-HT + 2102 142 4360 4359 4361 # SOLV-1310-TIP3-H1-HT SOLV-1310-TIP3-OH2-OT SOLV-1310-TIP3-H2-HT + 2103 142 4363 4362 4364 # SOLV-1311-TIP3-H1-HT SOLV-1311-TIP3-OH2-OT SOLV-1311-TIP3-H2-HT + 2104 142 4366 4365 4367 # SOLV-1312-TIP3-H1-HT SOLV-1312-TIP3-OH2-OT SOLV-1312-TIP3-H2-HT + 2105 142 4369 4368 4370 # SOLV-1313-TIP3-H1-HT SOLV-1313-TIP3-OH2-OT SOLV-1313-TIP3-H2-HT + 2106 142 4372 4371 4373 # SOLV-1314-TIP3-H1-HT SOLV-1314-TIP3-OH2-OT SOLV-1314-TIP3-H2-HT + 2107 142 4375 4374 4376 # SOLV-1315-TIP3-H1-HT SOLV-1315-TIP3-OH2-OT SOLV-1315-TIP3-H2-HT + 2108 142 4378 4377 4379 # SOLV-1316-TIP3-H1-HT SOLV-1316-TIP3-OH2-OT SOLV-1316-TIP3-H2-HT + 2109 142 4381 4380 4382 # SOLV-1317-TIP3-H1-HT SOLV-1317-TIP3-OH2-OT SOLV-1317-TIP3-H2-HT + 2110 142 4384 4383 4385 # SOLV-1318-TIP3-H1-HT SOLV-1318-TIP3-OH2-OT SOLV-1318-TIP3-H2-HT + 2111 142 4387 4386 4388 # SOLV-1319-TIP3-H1-HT SOLV-1319-TIP3-OH2-OT SOLV-1319-TIP3-H2-HT + 2112 142 4390 4389 4391 # SOLV-1320-TIP3-H1-HT SOLV-1320-TIP3-OH2-OT SOLV-1320-TIP3-H2-HT + 2113 142 4393 4392 4394 # SOLV-1321-TIP3-H1-HT SOLV-1321-TIP3-OH2-OT SOLV-1321-TIP3-H2-HT + 2114 142 4396 4395 4397 # SOLV-1322-TIP3-H1-HT SOLV-1322-TIP3-OH2-OT SOLV-1322-TIP3-H2-HT + 2115 142 4399 4398 4400 # SOLV-1323-TIP3-H1-HT SOLV-1323-TIP3-OH2-OT SOLV-1323-TIP3-H2-HT + 2116 142 4402 4401 4403 # SOLV-1324-TIP3-H1-HT SOLV-1324-TIP3-OH2-OT SOLV-1324-TIP3-H2-HT + 2117 142 4405 4404 4406 # SOLV-1325-TIP3-H1-HT SOLV-1325-TIP3-OH2-OT SOLV-1325-TIP3-H2-HT + 2118 142 4408 4407 4409 # SOLV-1326-TIP3-H1-HT SOLV-1326-TIP3-OH2-OT SOLV-1326-TIP3-H2-HT + 2119 142 4411 4410 4412 # SOLV-1327-TIP3-H1-HT SOLV-1327-TIP3-OH2-OT SOLV-1327-TIP3-H2-HT + 2120 142 4414 4413 4415 # SOLV-1328-TIP3-H1-HT SOLV-1328-TIP3-OH2-OT SOLV-1328-TIP3-H2-HT + 2121 142 4417 4416 4418 # SOLV-1329-TIP3-H1-HT SOLV-1329-TIP3-OH2-OT SOLV-1329-TIP3-H2-HT + 2122 142 4420 4419 4421 # SOLV-1330-TIP3-H1-HT SOLV-1330-TIP3-OH2-OT SOLV-1330-TIP3-H2-HT + 2123 142 4423 4422 4424 # SOLV-1331-TIP3-H1-HT SOLV-1331-TIP3-OH2-OT SOLV-1331-TIP3-H2-HT + 2124 142 4426 4425 4427 # SOLV-1332-TIP3-H1-HT SOLV-1332-TIP3-OH2-OT SOLV-1332-TIP3-H2-HT + 2125 142 4429 4428 4430 # SOLV-1333-TIP3-H1-HT SOLV-1333-TIP3-OH2-OT SOLV-1333-TIP3-H2-HT + 2126 142 4432 4431 4433 # SOLV-1334-TIP3-H1-HT SOLV-1334-TIP3-OH2-OT SOLV-1334-TIP3-H2-HT + 2127 142 4435 4434 4436 # SOLV-1335-TIP3-H1-HT SOLV-1335-TIP3-OH2-OT SOLV-1335-TIP3-H2-HT + 2128 142 4438 4437 4439 # SOLV-1336-TIP3-H1-HT SOLV-1336-TIP3-OH2-OT SOLV-1336-TIP3-H2-HT + 2129 142 4441 4440 4442 # SOLV-1337-TIP3-H1-HT SOLV-1337-TIP3-OH2-OT SOLV-1337-TIP3-H2-HT + 2130 142 4444 4443 4445 # SOLV-1338-TIP3-H1-HT SOLV-1338-TIP3-OH2-OT SOLV-1338-TIP3-H2-HT + 2131 142 4447 4446 4448 # SOLV-1339-TIP3-H1-HT SOLV-1339-TIP3-OH2-OT SOLV-1339-TIP3-H2-HT + 2132 142 4450 4449 4451 # SOLV-1340-TIP3-H1-HT SOLV-1340-TIP3-OH2-OT SOLV-1340-TIP3-H2-HT + 2133 142 4453 4452 4454 # SOLV-1341-TIP3-H1-HT SOLV-1341-TIP3-OH2-OT SOLV-1341-TIP3-H2-HT + 2134 142 4456 4455 4457 # SOLV-1342-TIP3-H1-HT SOLV-1342-TIP3-OH2-OT SOLV-1342-TIP3-H2-HT + 2135 142 4459 4458 4460 # SOLV-1343-TIP3-H1-HT SOLV-1343-TIP3-OH2-OT SOLV-1343-TIP3-H2-HT + 2136 142 4462 4461 4463 # SOLV-1344-TIP3-H1-HT SOLV-1344-TIP3-OH2-OT SOLV-1344-TIP3-H2-HT + 2137 142 4465 4464 4466 # SOLV-1345-TIP3-H1-HT SOLV-1345-TIP3-OH2-OT SOLV-1345-TIP3-H2-HT + 2138 142 4468 4467 4469 # SOLV-1346-TIP3-H1-HT SOLV-1346-TIP3-OH2-OT SOLV-1346-TIP3-H2-HT + 2139 142 4471 4470 4472 # SOLV-1347-TIP3-H1-HT SOLV-1347-TIP3-OH2-OT SOLV-1347-TIP3-H2-HT + 2140 142 4474 4473 4475 # SOLV-1348-TIP3-H1-HT SOLV-1348-TIP3-OH2-OT SOLV-1348-TIP3-H2-HT + 2141 142 4477 4476 4478 # SOLV-1349-TIP3-H1-HT SOLV-1349-TIP3-OH2-OT SOLV-1349-TIP3-H2-HT + 2142 142 4480 4479 4481 # SOLV-1350-TIP3-H1-HT SOLV-1350-TIP3-OH2-OT SOLV-1350-TIP3-H2-HT + 2143 142 4483 4482 4484 # SOLV-1351-TIP3-H1-HT SOLV-1351-TIP3-OH2-OT SOLV-1351-TIP3-H2-HT + 2144 142 4486 4485 4487 # SOLV-1352-TIP3-H1-HT SOLV-1352-TIP3-OH2-OT SOLV-1352-TIP3-H2-HT + 2145 142 4489 4488 4490 # SOLV-1353-TIP3-H1-HT SOLV-1353-TIP3-OH2-OT SOLV-1353-TIP3-H2-HT + 2146 142 4492 4491 4493 # SOLV-1354-TIP3-H1-HT SOLV-1354-TIP3-OH2-OT SOLV-1354-TIP3-H2-HT + 2147 142 4495 4494 4496 # SOLV-1355-TIP3-H1-HT SOLV-1355-TIP3-OH2-OT SOLV-1355-TIP3-H2-HT + 2148 142 4498 4497 4499 # SOLV-1356-TIP3-H1-HT SOLV-1356-TIP3-OH2-OT SOLV-1356-TIP3-H2-HT + 2149 142 4501 4500 4502 # SOLV-1357-TIP3-H1-HT SOLV-1357-TIP3-OH2-OT SOLV-1357-TIP3-H2-HT + 2150 142 4504 4503 4505 # SOLV-1358-TIP3-H1-HT SOLV-1358-TIP3-OH2-OT SOLV-1358-TIP3-H2-HT + 2151 142 4507 4506 4508 # SOLV-1359-TIP3-H1-HT SOLV-1359-TIP3-OH2-OT SOLV-1359-TIP3-H2-HT + 2152 142 4510 4509 4511 # SOLV-1360-TIP3-H1-HT SOLV-1360-TIP3-OH2-OT SOLV-1360-TIP3-H2-HT + 2153 142 4513 4512 4514 # SOLV-1361-TIP3-H1-HT SOLV-1361-TIP3-OH2-OT SOLV-1361-TIP3-H2-HT + 2154 142 4516 4515 4517 # SOLV-1362-TIP3-H1-HT SOLV-1362-TIP3-OH2-OT SOLV-1362-TIP3-H2-HT + 2155 142 4519 4518 4520 # SOLV-1363-TIP3-H1-HT SOLV-1363-TIP3-OH2-OT SOLV-1363-TIP3-H2-HT + 2156 142 4522 4521 4523 # SOLV-1364-TIP3-H1-HT SOLV-1364-TIP3-OH2-OT SOLV-1364-TIP3-H2-HT + 2157 142 4525 4524 4526 # SOLV-1365-TIP3-H1-HT SOLV-1365-TIP3-OH2-OT SOLV-1365-TIP3-H2-HT + 2158 142 4528 4527 4529 # SOLV-1366-TIP3-H1-HT SOLV-1366-TIP3-OH2-OT SOLV-1366-TIP3-H2-HT + 2159 142 4531 4530 4532 # SOLV-1367-TIP3-H1-HT SOLV-1367-TIP3-OH2-OT SOLV-1367-TIP3-H2-HT + 2160 142 4534 4533 4535 # SOLV-1368-TIP3-H1-HT SOLV-1368-TIP3-OH2-OT SOLV-1368-TIP3-H2-HT + 2161 142 4537 4536 4538 # SOLV-1369-TIP3-H1-HT SOLV-1369-TIP3-OH2-OT SOLV-1369-TIP3-H2-HT + 2162 142 4540 4539 4541 # SOLV-1370-TIP3-H1-HT SOLV-1370-TIP3-OH2-OT SOLV-1370-TIP3-H2-HT + 2163 142 4543 4542 4544 # SOLV-1371-TIP3-H1-HT SOLV-1371-TIP3-OH2-OT SOLV-1371-TIP3-H2-HT + 2164 142 4546 4545 4547 # SOLV-1372-TIP3-H1-HT SOLV-1372-TIP3-OH2-OT SOLV-1372-TIP3-H2-HT + 2165 142 4549 4548 4550 # SOLV-1373-TIP3-H1-HT SOLV-1373-TIP3-OH2-OT SOLV-1373-TIP3-H2-HT + 2166 142 4552 4551 4553 # SOLV-1374-TIP3-H1-HT SOLV-1374-TIP3-OH2-OT SOLV-1374-TIP3-H2-HT + 2167 142 4555 4554 4556 # SOLV-1375-TIP3-H1-HT SOLV-1375-TIP3-OH2-OT SOLV-1375-TIP3-H2-HT + 2168 142 4558 4557 4559 # SOLV-1376-TIP3-H1-HT SOLV-1376-TIP3-OH2-OT SOLV-1376-TIP3-H2-HT + 2169 142 4561 4560 4562 # SOLV-1377-TIP3-H1-HT SOLV-1377-TIP3-OH2-OT SOLV-1377-TIP3-H2-HT + 2170 142 4564 4563 4565 # SOLV-1378-TIP3-H1-HT SOLV-1378-TIP3-OH2-OT SOLV-1378-TIP3-H2-HT + 2171 142 4567 4566 4568 # SOLV-1379-TIP3-H1-HT SOLV-1379-TIP3-OH2-OT SOLV-1379-TIP3-H2-HT + 2172 142 4570 4569 4571 # SOLV-1380-TIP3-H1-HT SOLV-1380-TIP3-OH2-OT SOLV-1380-TIP3-H2-HT + 2173 142 4573 4572 4574 # SOLV-1381-TIP3-H1-HT SOLV-1381-TIP3-OH2-OT SOLV-1381-TIP3-H2-HT + 2174 142 4576 4575 4577 # SOLV-1382-TIP3-H1-HT SOLV-1382-TIP3-OH2-OT SOLV-1382-TIP3-H2-HT + 2175 142 4579 4578 4580 # SOLV-1383-TIP3-H1-HT SOLV-1383-TIP3-OH2-OT SOLV-1383-TIP3-H2-HT + 2176 142 4582 4581 4583 # SOLV-1384-TIP3-H1-HT SOLV-1384-TIP3-OH2-OT SOLV-1384-TIP3-H2-HT + 2177 142 4585 4584 4586 # SOLV-1385-TIP3-H1-HT SOLV-1385-TIP3-OH2-OT SOLV-1385-TIP3-H2-HT + 2178 142 4588 4587 4589 # SOLV-1386-TIP3-H1-HT SOLV-1386-TIP3-OH2-OT SOLV-1386-TIP3-H2-HT + 2179 142 4591 4590 4592 # SOLV-1387-TIP3-H1-HT SOLV-1387-TIP3-OH2-OT SOLV-1387-TIP3-H2-HT + 2180 142 4594 4593 4595 # SOLV-1388-TIP3-H1-HT SOLV-1388-TIP3-OH2-OT SOLV-1388-TIP3-H2-HT + 2181 142 4597 4596 4598 # SOLV-1389-TIP3-H1-HT SOLV-1389-TIP3-OH2-OT SOLV-1389-TIP3-H2-HT + 2182 142 4600 4599 4601 # SOLV-1390-TIP3-H1-HT SOLV-1390-TIP3-OH2-OT SOLV-1390-TIP3-H2-HT + 2183 142 4603 4602 4604 # SOLV-1391-TIP3-H1-HT SOLV-1391-TIP3-OH2-OT SOLV-1391-TIP3-H2-HT + 2184 142 4606 4605 4607 # SOLV-1392-TIP3-H1-HT SOLV-1392-TIP3-OH2-OT SOLV-1392-TIP3-H2-HT + 2185 142 4609 4608 4610 # SOLV-1393-TIP3-H1-HT SOLV-1393-TIP3-OH2-OT SOLV-1393-TIP3-H2-HT + 2186 142 4612 4611 4613 # SOLV-1394-TIP3-H1-HT SOLV-1394-TIP3-OH2-OT SOLV-1394-TIP3-H2-HT + 2187 142 4615 4614 4616 # SOLV-1395-TIP3-H1-HT SOLV-1395-TIP3-OH2-OT SOLV-1395-TIP3-H2-HT + 2188 142 4618 4617 4619 # SOLV-1396-TIP3-H1-HT SOLV-1396-TIP3-OH2-OT SOLV-1396-TIP3-H2-HT + 2189 142 4621 4620 4622 # SOLV-1397-TIP3-H1-HT SOLV-1397-TIP3-OH2-OT SOLV-1397-TIP3-H2-HT + 2190 142 4624 4623 4625 # SOLV-1398-TIP3-H1-HT SOLV-1398-TIP3-OH2-OT SOLV-1398-TIP3-H2-HT + 2191 142 4627 4626 4628 # SOLV-1399-TIP3-H1-HT SOLV-1399-TIP3-OH2-OT SOLV-1399-TIP3-H2-HT + 2192 142 4630 4629 4631 # SOLV-1400-TIP3-H1-HT SOLV-1400-TIP3-OH2-OT SOLV-1400-TIP3-H2-HT + 2193 142 4633 4632 4634 # SOLV-1401-TIP3-H1-HT SOLV-1401-TIP3-OH2-OT SOLV-1401-TIP3-H2-HT + 2194 142 4636 4635 4637 # SOLV-1402-TIP3-H1-HT SOLV-1402-TIP3-OH2-OT SOLV-1402-TIP3-H2-HT + 2195 142 4639 4638 4640 # SOLV-1403-TIP3-H1-HT SOLV-1403-TIP3-OH2-OT SOLV-1403-TIP3-H2-HT + 2196 142 4642 4641 4643 # SOLV-1404-TIP3-H1-HT SOLV-1404-TIP3-OH2-OT SOLV-1404-TIP3-H2-HT + 2197 142 4645 4644 4646 # SOLV-1405-TIP3-H1-HT SOLV-1405-TIP3-OH2-OT SOLV-1405-TIP3-H2-HT + 2198 142 4648 4647 4649 # SOLV-1406-TIP3-H1-HT SOLV-1406-TIP3-OH2-OT SOLV-1406-TIP3-H2-HT + 2199 142 4651 4650 4652 # SOLV-1407-TIP3-H1-HT SOLV-1407-TIP3-OH2-OT SOLV-1407-TIP3-H2-HT + 2200 142 4654 4653 4655 # SOLV-1408-TIP3-H1-HT SOLV-1408-TIP3-OH2-OT SOLV-1408-TIP3-H2-HT + 2201 142 4657 4656 4658 # SOLV-1409-TIP3-H1-HT SOLV-1409-TIP3-OH2-OT SOLV-1409-TIP3-H2-HT + 2202 142 4660 4659 4661 # SOLV-1410-TIP3-H1-HT SOLV-1410-TIP3-OH2-OT SOLV-1410-TIP3-H2-HT + 2203 142 4663 4662 4664 # SOLV-1411-TIP3-H1-HT SOLV-1411-TIP3-OH2-OT SOLV-1411-TIP3-H2-HT + 2204 142 4666 4665 4667 # SOLV-1412-TIP3-H1-HT SOLV-1412-TIP3-OH2-OT SOLV-1412-TIP3-H2-HT + 2205 142 4669 4668 4670 # SOLV-1413-TIP3-H1-HT SOLV-1413-TIP3-OH2-OT SOLV-1413-TIP3-H2-HT + 2206 142 4672 4671 4673 # SOLV-1414-TIP3-H1-HT SOLV-1414-TIP3-OH2-OT SOLV-1414-TIP3-H2-HT + 2207 142 4675 4674 4676 # SOLV-1415-TIP3-H1-HT SOLV-1415-TIP3-OH2-OT SOLV-1415-TIP3-H2-HT + 2208 142 4678 4677 4679 # SOLV-1416-TIP3-H1-HT SOLV-1416-TIP3-OH2-OT SOLV-1416-TIP3-H2-HT + 2209 142 4681 4680 4682 # SOLV-1417-TIP3-H1-HT SOLV-1417-TIP3-OH2-OT SOLV-1417-TIP3-H2-HT + 2210 142 4684 4683 4685 # SOLV-1418-TIP3-H1-HT SOLV-1418-TIP3-OH2-OT SOLV-1418-TIP3-H2-HT + 2211 142 4687 4686 4688 # SOLV-1419-TIP3-H1-HT SOLV-1419-TIP3-OH2-OT SOLV-1419-TIP3-H2-HT + 2212 142 4690 4689 4691 # SOLV-1420-TIP3-H1-HT SOLV-1420-TIP3-OH2-OT SOLV-1420-TIP3-H2-HT + 2213 142 4693 4692 4694 # SOLV-1421-TIP3-H1-HT SOLV-1421-TIP3-OH2-OT SOLV-1421-TIP3-H2-HT + 2214 142 4696 4695 4697 # SOLV-1422-TIP3-H1-HT SOLV-1422-TIP3-OH2-OT SOLV-1422-TIP3-H2-HT + 2215 142 4699 4698 4700 # SOLV-1423-TIP3-H1-HT SOLV-1423-TIP3-OH2-OT SOLV-1423-TIP3-H2-HT + 2216 142 4702 4701 4703 # SOLV-1424-TIP3-H1-HT SOLV-1424-TIP3-OH2-OT SOLV-1424-TIP3-H2-HT + 2217 142 4705 4704 4706 # SOLV-1425-TIP3-H1-HT SOLV-1425-TIP3-OH2-OT SOLV-1425-TIP3-H2-HT + 2218 142 4708 4707 4709 # SOLV-1426-TIP3-H1-HT SOLV-1426-TIP3-OH2-OT SOLV-1426-TIP3-H2-HT + 2219 142 4711 4710 4712 # SOLV-1427-TIP3-H1-HT SOLV-1427-TIP3-OH2-OT SOLV-1427-TIP3-H2-HT + 2220 142 4714 4713 4715 # SOLV-1428-TIP3-H1-HT SOLV-1428-TIP3-OH2-OT SOLV-1428-TIP3-H2-HT + 2221 142 4717 4716 4718 # SOLV-1429-TIP3-H1-HT SOLV-1429-TIP3-OH2-OT SOLV-1429-TIP3-H2-HT + 2222 142 4720 4719 4721 # SOLV-1430-TIP3-H1-HT SOLV-1430-TIP3-OH2-OT SOLV-1430-TIP3-H2-HT + 2223 142 4723 4722 4724 # SOLV-1431-TIP3-H1-HT SOLV-1431-TIP3-OH2-OT SOLV-1431-TIP3-H2-HT + 2224 142 4726 4725 4727 # SOLV-1432-TIP3-H1-HT SOLV-1432-TIP3-OH2-OT SOLV-1432-TIP3-H2-HT + 2225 142 4729 4728 4730 # SOLV-1433-TIP3-H1-HT SOLV-1433-TIP3-OH2-OT SOLV-1433-TIP3-H2-HT + 2226 142 4732 4731 4733 # SOLV-1434-TIP3-H1-HT SOLV-1434-TIP3-OH2-OT SOLV-1434-TIP3-H2-HT + 2227 142 4735 4734 4736 # SOLV-1435-TIP3-H1-HT SOLV-1435-TIP3-OH2-OT SOLV-1435-TIP3-H2-HT + 2228 142 4738 4737 4739 # SOLV-1436-TIP3-H1-HT SOLV-1436-TIP3-OH2-OT SOLV-1436-TIP3-H2-HT + 2229 142 4741 4740 4742 # SOLV-1437-TIP3-H1-HT SOLV-1437-TIP3-OH2-OT SOLV-1437-TIP3-H2-HT + 2230 142 4744 4743 4745 # SOLV-1438-TIP3-H1-HT SOLV-1438-TIP3-OH2-OT SOLV-1438-TIP3-H2-HT + 2231 142 4747 4746 4748 # SOLV-1439-TIP3-H1-HT SOLV-1439-TIP3-OH2-OT SOLV-1439-TIP3-H2-HT + 2232 142 4750 4749 4751 # SOLV-1440-TIP3-H1-HT SOLV-1440-TIP3-OH2-OT SOLV-1440-TIP3-H2-HT + 2233 142 4753 4752 4754 # SOLV-1441-TIP3-H1-HT SOLV-1441-TIP3-OH2-OT SOLV-1441-TIP3-H2-HT + 2234 142 4756 4755 4757 # SOLV-1442-TIP3-H1-HT SOLV-1442-TIP3-OH2-OT SOLV-1442-TIP3-H2-HT + 2235 142 4759 4758 4760 # SOLV-1443-TIP3-H1-HT SOLV-1443-TIP3-OH2-OT SOLV-1443-TIP3-H2-HT + 2236 142 4762 4761 4763 # SOLV-1444-TIP3-H1-HT SOLV-1444-TIP3-OH2-OT SOLV-1444-TIP3-H2-HT + 2237 142 4765 4764 4766 # SOLV-1445-TIP3-H1-HT SOLV-1445-TIP3-OH2-OT SOLV-1445-TIP3-H2-HT + 2238 142 4768 4767 4769 # SOLV-1446-TIP3-H1-HT SOLV-1446-TIP3-OH2-OT SOLV-1446-TIP3-H2-HT + 2239 142 4771 4770 4772 # SOLV-1447-TIP3-H1-HT SOLV-1447-TIP3-OH2-OT SOLV-1447-TIP3-H2-HT + 2240 142 4774 4773 4775 # SOLV-1448-TIP3-H1-HT SOLV-1448-TIP3-OH2-OT SOLV-1448-TIP3-H2-HT + 2241 142 4777 4776 4778 # SOLV-1449-TIP3-H1-HT SOLV-1449-TIP3-OH2-OT SOLV-1449-TIP3-H2-HT + 2242 142 4780 4779 4781 # SOLV-1450-TIP3-H1-HT SOLV-1450-TIP3-OH2-OT SOLV-1450-TIP3-H2-HT + 2243 142 4783 4782 4784 # SOLV-1451-TIP3-H1-HT SOLV-1451-TIP3-OH2-OT SOLV-1451-TIP3-H2-HT + 2244 142 4786 4785 4787 # SOLV-1452-TIP3-H1-HT SOLV-1452-TIP3-OH2-OT SOLV-1452-TIP3-H2-HT + 2245 142 4789 4788 4790 # SOLV-1453-TIP3-H1-HT SOLV-1453-TIP3-OH2-OT SOLV-1453-TIP3-H2-HT + 2246 142 4792 4791 4793 # SOLV-1454-TIP3-H1-HT SOLV-1454-TIP3-OH2-OT SOLV-1454-TIP3-H2-HT + 2247 142 4795 4794 4796 # SOLV-1455-TIP3-H1-HT SOLV-1455-TIP3-OH2-OT SOLV-1455-TIP3-H2-HT + 2248 142 4798 4797 4799 # SOLV-1456-TIP3-H1-HT SOLV-1456-TIP3-OH2-OT SOLV-1456-TIP3-H2-HT + 2249 142 4801 4800 4802 # SOLV-1457-TIP3-H1-HT SOLV-1457-TIP3-OH2-OT SOLV-1457-TIP3-H2-HT + 2250 142 4804 4803 4805 # SOLV-1458-TIP3-H1-HT SOLV-1458-TIP3-OH2-OT SOLV-1458-TIP3-H2-HT + 2251 142 4807 4806 4808 # SOLV-1459-TIP3-H1-HT SOLV-1459-TIP3-OH2-OT SOLV-1459-TIP3-H2-HT + 2252 142 4810 4809 4811 # SOLV-1460-TIP3-H1-HT SOLV-1460-TIP3-OH2-OT SOLV-1460-TIP3-H2-HT + 2253 142 4813 4812 4814 # SOLV-1461-TIP3-H1-HT SOLV-1461-TIP3-OH2-OT SOLV-1461-TIP3-H2-HT + 2254 142 4816 4815 4817 # SOLV-1462-TIP3-H1-HT SOLV-1462-TIP3-OH2-OT SOLV-1462-TIP3-H2-HT + 2255 142 4819 4818 4820 # SOLV-1463-TIP3-H1-HT SOLV-1463-TIP3-OH2-OT SOLV-1463-TIP3-H2-HT + 2256 142 4822 4821 4823 # SOLV-1464-TIP3-H1-HT SOLV-1464-TIP3-OH2-OT SOLV-1464-TIP3-H2-HT + 2257 142 4825 4824 4826 # SOLV-1465-TIP3-H1-HT SOLV-1465-TIP3-OH2-OT SOLV-1465-TIP3-H2-HT + 2258 142 4828 4827 4829 # SOLV-1466-TIP3-H1-HT SOLV-1466-TIP3-OH2-OT SOLV-1466-TIP3-H2-HT + 2259 142 4831 4830 4832 # SOLV-1467-TIP3-H1-HT SOLV-1467-TIP3-OH2-OT SOLV-1467-TIP3-H2-HT + 2260 142 4834 4833 4835 # SOLV-1468-TIP3-H1-HT SOLV-1468-TIP3-OH2-OT SOLV-1468-TIP3-H2-HT + 2261 142 4837 4836 4838 # SOLV-1469-TIP3-H1-HT SOLV-1469-TIP3-OH2-OT SOLV-1469-TIP3-H2-HT + 2262 142 4840 4839 4841 # SOLV-1470-TIP3-H1-HT SOLV-1470-TIP3-OH2-OT SOLV-1470-TIP3-H2-HT + 2263 142 4843 4842 4844 # SOLV-1471-TIP3-H1-HT SOLV-1471-TIP3-OH2-OT SOLV-1471-TIP3-H2-HT + 2264 142 4846 4845 4847 # SOLV-1472-TIP3-H1-HT SOLV-1472-TIP3-OH2-OT SOLV-1472-TIP3-H2-HT + 2265 142 4849 4848 4850 # SOLV-1473-TIP3-H1-HT SOLV-1473-TIP3-OH2-OT SOLV-1473-TIP3-H2-HT + 2266 142 4852 4851 4853 # SOLV-1474-TIP3-H1-HT SOLV-1474-TIP3-OH2-OT SOLV-1474-TIP3-H2-HT + 2267 142 4855 4854 4856 # SOLV-1475-TIP3-H1-HT SOLV-1475-TIP3-OH2-OT SOLV-1475-TIP3-H2-HT + 2268 142 4858 4857 4859 # SOLV-1476-TIP3-H1-HT SOLV-1476-TIP3-OH2-OT SOLV-1476-TIP3-H2-HT + 2269 142 4861 4860 4862 # SOLV-1477-TIP3-H1-HT SOLV-1477-TIP3-OH2-OT SOLV-1477-TIP3-H2-HT + 2270 142 4864 4863 4865 # SOLV-1478-TIP3-H1-HT SOLV-1478-TIP3-OH2-OT SOLV-1478-TIP3-H2-HT + 2271 142 4867 4866 4868 # SOLV-1479-TIP3-H1-HT SOLV-1479-TIP3-OH2-OT SOLV-1479-TIP3-H2-HT + 2272 142 4870 4869 4871 # SOLV-1480-TIP3-H1-HT SOLV-1480-TIP3-OH2-OT SOLV-1480-TIP3-H2-HT + 2273 142 4873 4872 4874 # SOLV-1481-TIP3-H1-HT SOLV-1481-TIP3-OH2-OT SOLV-1481-TIP3-H2-HT + 2274 142 4876 4875 4877 # SOLV-1482-TIP3-H1-HT SOLV-1482-TIP3-OH2-OT SOLV-1482-TIP3-H2-HT + 2275 142 4879 4878 4880 # SOLV-1483-TIP3-H1-HT SOLV-1483-TIP3-OH2-OT SOLV-1483-TIP3-H2-HT + 2276 142 4882 4881 4883 # SOLV-1484-TIP3-H1-HT SOLV-1484-TIP3-OH2-OT SOLV-1484-TIP3-H2-HT + 2277 142 4885 4884 4886 # SOLV-1485-TIP3-H1-HT SOLV-1485-TIP3-OH2-OT SOLV-1485-TIP3-H2-HT + 2278 142 4888 4887 4889 # SOLV-1486-TIP3-H1-HT SOLV-1486-TIP3-OH2-OT SOLV-1486-TIP3-H2-HT + 2279 142 4891 4890 4892 # SOLV-1487-TIP3-H1-HT SOLV-1487-TIP3-OH2-OT SOLV-1487-TIP3-H2-HT + 2280 142 4894 4893 4895 # SOLV-1488-TIP3-H1-HT SOLV-1488-TIP3-OH2-OT SOLV-1488-TIP3-H2-HT + 2281 142 4897 4896 4898 # SOLV-1489-TIP3-H1-HT SOLV-1489-TIP3-OH2-OT SOLV-1489-TIP3-H2-HT + 2282 142 4900 4899 4901 # SOLV-1490-TIP3-H1-HT SOLV-1490-TIP3-OH2-OT SOLV-1490-TIP3-H2-HT + 2283 142 4903 4902 4904 # SOLV-1491-TIP3-H1-HT SOLV-1491-TIP3-OH2-OT SOLV-1491-TIP3-H2-HT + 2284 142 4906 4905 4907 # SOLV-1492-TIP3-H1-HT SOLV-1492-TIP3-OH2-OT SOLV-1492-TIP3-H2-HT + 2285 142 4909 4908 4910 # SOLV-1493-TIP3-H1-HT SOLV-1493-TIP3-OH2-OT SOLV-1493-TIP3-H2-HT + 2286 142 4912 4911 4913 # SOLV-1494-TIP3-H1-HT SOLV-1494-TIP3-OH2-OT SOLV-1494-TIP3-H2-HT + 2287 142 4915 4914 4916 # SOLV-1495-TIP3-H1-HT SOLV-1495-TIP3-OH2-OT SOLV-1495-TIP3-H2-HT + 2288 142 4918 4917 4919 # SOLV-1496-TIP3-H1-HT SOLV-1496-TIP3-OH2-OT SOLV-1496-TIP3-H2-HT + 2289 142 4921 4920 4922 # SOLV-1497-TIP3-H1-HT SOLV-1497-TIP3-OH2-OT SOLV-1497-TIP3-H2-HT + 2290 142 4924 4923 4925 # SOLV-1498-TIP3-H1-HT SOLV-1498-TIP3-OH2-OT SOLV-1498-TIP3-H2-HT + 2291 142 4927 4926 4928 # SOLV-1499-TIP3-H1-HT SOLV-1499-TIP3-OH2-OT SOLV-1499-TIP3-H2-HT + 2292 142 4930 4929 4931 # SOLV-1500-TIP3-H1-HT SOLV-1500-TIP3-OH2-OT SOLV-1500-TIP3-H2-HT + 2293 142 4933 4932 4934 # SOLV-1501-TIP3-H1-HT SOLV-1501-TIP3-OH2-OT SOLV-1501-TIP3-H2-HT + 2294 142 4936 4935 4937 # SOLV-1502-TIP3-H1-HT SOLV-1502-TIP3-OH2-OT SOLV-1502-TIP3-H2-HT + 2295 142 4939 4938 4940 # SOLV-1503-TIP3-H1-HT SOLV-1503-TIP3-OH2-OT SOLV-1503-TIP3-H2-HT + 2296 142 4942 4941 4943 # SOLV-1504-TIP3-H1-HT SOLV-1504-TIP3-OH2-OT SOLV-1504-TIP3-H2-HT + 2297 142 4945 4944 4946 # SOLV-1505-TIP3-H1-HT SOLV-1505-TIP3-OH2-OT SOLV-1505-TIP3-H2-HT + 2298 142 4948 4947 4949 # SOLV-1506-TIP3-H1-HT SOLV-1506-TIP3-OH2-OT SOLV-1506-TIP3-H2-HT + 2299 142 4951 4950 4952 # SOLV-1507-TIP3-H1-HT SOLV-1507-TIP3-OH2-OT SOLV-1507-TIP3-H2-HT + 2300 142 4954 4953 4955 # SOLV-1508-TIP3-H1-HT SOLV-1508-TIP3-OH2-OT SOLV-1508-TIP3-H2-HT + 2301 142 4957 4956 4958 # SOLV-1509-TIP3-H1-HT SOLV-1509-TIP3-OH2-OT SOLV-1509-TIP3-H2-HT + 2302 142 4960 4959 4961 # SOLV-1510-TIP3-H1-HT SOLV-1510-TIP3-OH2-OT SOLV-1510-TIP3-H2-HT + 2303 142 4963 4962 4964 # SOLV-1511-TIP3-H1-HT SOLV-1511-TIP3-OH2-OT SOLV-1511-TIP3-H2-HT + 2304 142 4966 4965 4967 # SOLV-1512-TIP3-H1-HT SOLV-1512-TIP3-OH2-OT SOLV-1512-TIP3-H2-HT + 2305 142 4969 4968 4970 # SOLV-1513-TIP3-H1-HT SOLV-1513-TIP3-OH2-OT SOLV-1513-TIP3-H2-HT + 2306 142 4972 4971 4973 # SOLV-1514-TIP3-H1-HT SOLV-1514-TIP3-OH2-OT SOLV-1514-TIP3-H2-HT + 2307 142 4975 4974 4976 # SOLV-1515-TIP3-H1-HT SOLV-1515-TIP3-OH2-OT SOLV-1515-TIP3-H2-HT + 2308 142 4978 4977 4979 # SOLV-1516-TIP3-H1-HT SOLV-1516-TIP3-OH2-OT SOLV-1516-TIP3-H2-HT + 2309 142 4981 4980 4982 # SOLV-1517-TIP3-H1-HT SOLV-1517-TIP3-OH2-OT SOLV-1517-TIP3-H2-HT + 2310 142 4984 4983 4985 # SOLV-1518-TIP3-H1-HT SOLV-1518-TIP3-OH2-OT SOLV-1518-TIP3-H2-HT + 2311 142 4987 4986 4988 # SOLV-1519-TIP3-H1-HT SOLV-1519-TIP3-OH2-OT SOLV-1519-TIP3-H2-HT + 2312 142 4990 4989 4991 # SOLV-1520-TIP3-H1-HT SOLV-1520-TIP3-OH2-OT SOLV-1520-TIP3-H2-HT + 2313 142 4993 4992 4994 # SOLV-1521-TIP3-H1-HT SOLV-1521-TIP3-OH2-OT SOLV-1521-TIP3-H2-HT + 2314 142 4996 4995 4997 # SOLV-1522-TIP3-H1-HT SOLV-1522-TIP3-OH2-OT SOLV-1522-TIP3-H2-HT + 2315 142 4999 4998 5000 # SOLV-1523-TIP3-H1-HT SOLV-1523-TIP3-OH2-OT SOLV-1523-TIP3-H2-HT + 2316 142 5002 5001 5003 # SOLV-1524-TIP3-H1-HT SOLV-1524-TIP3-OH2-OT SOLV-1524-TIP3-H2-HT + 2317 142 5005 5004 5006 # SOLV-1525-TIP3-H1-HT SOLV-1525-TIP3-OH2-OT SOLV-1525-TIP3-H2-HT + 2318 142 5008 5007 5009 # SOLV-1526-TIP3-H1-HT SOLV-1526-TIP3-OH2-OT SOLV-1526-TIP3-H2-HT + 2319 142 5011 5010 5012 # SOLV-1527-TIP3-H1-HT SOLV-1527-TIP3-OH2-OT SOLV-1527-TIP3-H2-HT + 2320 142 5014 5013 5015 # SOLV-1528-TIP3-H1-HT SOLV-1528-TIP3-OH2-OT SOLV-1528-TIP3-H2-HT + 2321 142 5017 5016 5018 # SOLV-1529-TIP3-H1-HT SOLV-1529-TIP3-OH2-OT SOLV-1529-TIP3-H2-HT + 2322 142 5020 5019 5021 # SOLV-1530-TIP3-H1-HT SOLV-1530-TIP3-OH2-OT SOLV-1530-TIP3-H2-HT + 2323 142 5023 5022 5024 # SOLV-1531-TIP3-H1-HT SOLV-1531-TIP3-OH2-OT SOLV-1531-TIP3-H2-HT + 2324 142 5026 5025 5027 # SOLV-1532-TIP3-H1-HT SOLV-1532-TIP3-OH2-OT SOLV-1532-TIP3-H2-HT + 2325 142 5029 5028 5030 # SOLV-1533-TIP3-H1-HT SOLV-1533-TIP3-OH2-OT SOLV-1533-TIP3-H2-HT + 2326 142 5032 5031 5033 # SOLV-1534-TIP3-H1-HT SOLV-1534-TIP3-OH2-OT SOLV-1534-TIP3-H2-HT + 2327 142 5035 5034 5036 # SOLV-1535-TIP3-H1-HT SOLV-1535-TIP3-OH2-OT SOLV-1535-TIP3-H2-HT + 2328 142 5038 5037 5039 # SOLV-1536-TIP3-H1-HT SOLV-1536-TIP3-OH2-OT SOLV-1536-TIP3-H2-HT + 2329 142 5041 5040 5042 # SOLV-1537-TIP3-H1-HT SOLV-1537-TIP3-OH2-OT SOLV-1537-TIP3-H2-HT + 2330 142 5044 5043 5045 # SOLV-1538-TIP3-H1-HT SOLV-1538-TIP3-OH2-OT SOLV-1538-TIP3-H2-HT + 2331 142 5047 5046 5048 # SOLV-1539-TIP3-H1-HT SOLV-1539-TIP3-OH2-OT SOLV-1539-TIP3-H2-HT + 2332 142 5050 5049 5051 # SOLV-1540-TIP3-H1-HT SOLV-1540-TIP3-OH2-OT SOLV-1540-TIP3-H2-HT + 2333 142 5053 5052 5054 # SOLV-1541-TIP3-H1-HT SOLV-1541-TIP3-OH2-OT SOLV-1541-TIP3-H2-HT + 2334 142 5056 5055 5057 # SOLV-1542-TIP3-H1-HT SOLV-1542-TIP3-OH2-OT SOLV-1542-TIP3-H2-HT + 2335 142 5059 5058 5060 # SOLV-1543-TIP3-H1-HT SOLV-1543-TIP3-OH2-OT SOLV-1543-TIP3-H2-HT + 2336 142 5062 5061 5063 # SOLV-1544-TIP3-H1-HT SOLV-1544-TIP3-OH2-OT SOLV-1544-TIP3-H2-HT + 2337 142 5065 5064 5066 # SOLV-1545-TIP3-H1-HT SOLV-1545-TIP3-OH2-OT SOLV-1545-TIP3-H2-HT + 2338 142 5068 5067 5069 # SOLV-1546-TIP3-H1-HT SOLV-1546-TIP3-OH2-OT SOLV-1546-TIP3-H2-HT + 2339 142 5071 5070 5072 # SOLV-1547-TIP3-H1-HT SOLV-1547-TIP3-OH2-OT SOLV-1547-TIP3-H2-HT + 2340 142 5074 5073 5075 # SOLV-1548-TIP3-H1-HT SOLV-1548-TIP3-OH2-OT SOLV-1548-TIP3-H2-HT + 2341 142 5077 5076 5078 # SOLV-1549-TIP3-H1-HT SOLV-1549-TIP3-OH2-OT SOLV-1549-TIP3-H2-HT + 2342 142 5080 5079 5081 # SOLV-1550-TIP3-H1-HT SOLV-1550-TIP3-OH2-OT SOLV-1550-TIP3-H2-HT + 2343 142 5083 5082 5084 # SOLV-1551-TIP3-H1-HT SOLV-1551-TIP3-OH2-OT SOLV-1551-TIP3-H2-HT + 2344 142 5086 5085 5087 # SOLV-1552-TIP3-H1-HT SOLV-1552-TIP3-OH2-OT SOLV-1552-TIP3-H2-HT + 2345 142 5089 5088 5090 # SOLV-1553-TIP3-H1-HT SOLV-1553-TIP3-OH2-OT SOLV-1553-TIP3-H2-HT + 2346 142 5092 5091 5093 # SOLV-1554-TIP3-H1-HT SOLV-1554-TIP3-OH2-OT SOLV-1554-TIP3-H2-HT + 2347 142 5095 5094 5096 # SOLV-1555-TIP3-H1-HT SOLV-1555-TIP3-OH2-OT SOLV-1555-TIP3-H2-HT + 2348 142 5098 5097 5099 # SOLV-1556-TIP3-H1-HT SOLV-1556-TIP3-OH2-OT SOLV-1556-TIP3-H2-HT + 2349 142 5101 5100 5102 # SOLV-1557-TIP3-H1-HT SOLV-1557-TIP3-OH2-OT SOLV-1557-TIP3-H2-HT + 2350 142 5104 5103 5105 # SOLV-1558-TIP3-H1-HT SOLV-1558-TIP3-OH2-OT SOLV-1558-TIP3-H2-HT + 2351 142 5107 5106 5108 # SOLV-1559-TIP3-H1-HT SOLV-1559-TIP3-OH2-OT SOLV-1559-TIP3-H2-HT + 2352 142 5110 5109 5111 # SOLV-1560-TIP3-H1-HT SOLV-1560-TIP3-OH2-OT SOLV-1560-TIP3-H2-HT + 2353 142 5113 5112 5114 # SOLV-1561-TIP3-H1-HT SOLV-1561-TIP3-OH2-OT SOLV-1561-TIP3-H2-HT + 2354 142 5116 5115 5117 # SOLV-1562-TIP3-H1-HT SOLV-1562-TIP3-OH2-OT SOLV-1562-TIP3-H2-HT + 2355 142 5119 5118 5120 # SOLV-1563-TIP3-H1-HT SOLV-1563-TIP3-OH2-OT SOLV-1563-TIP3-H2-HT + 2356 142 5122 5121 5123 # SOLV-1564-TIP3-H1-HT SOLV-1564-TIP3-OH2-OT SOLV-1564-TIP3-H2-HT + 2357 142 5125 5124 5126 # SOLV-1565-TIP3-H1-HT SOLV-1565-TIP3-OH2-OT SOLV-1565-TIP3-H2-HT + 2358 142 5128 5127 5129 # SOLV-1566-TIP3-H1-HT SOLV-1566-TIP3-OH2-OT SOLV-1566-TIP3-H2-HT + 2359 142 5131 5130 5132 # SOLV-1567-TIP3-H1-HT SOLV-1567-TIP3-OH2-OT SOLV-1567-TIP3-H2-HT + 2360 142 5134 5133 5135 # SOLV-1568-TIP3-H1-HT SOLV-1568-TIP3-OH2-OT SOLV-1568-TIP3-H2-HT + 2361 142 5137 5136 5138 # SOLV-1569-TIP3-H1-HT SOLV-1569-TIP3-OH2-OT SOLV-1569-TIP3-H2-HT + 2362 142 5140 5139 5141 # SOLV-1570-TIP3-H1-HT SOLV-1570-TIP3-OH2-OT SOLV-1570-TIP3-H2-HT + 2363 142 5143 5142 5144 # SOLV-1571-TIP3-H1-HT SOLV-1571-TIP3-OH2-OT SOLV-1571-TIP3-H2-HT + 2364 142 5146 5145 5147 # SOLV-1572-TIP3-H1-HT SOLV-1572-TIP3-OH2-OT SOLV-1572-TIP3-H2-HT + 2365 142 5149 5148 5150 # SOLV-1573-TIP3-H1-HT SOLV-1573-TIP3-OH2-OT SOLV-1573-TIP3-H2-HT + 2366 142 5152 5151 5153 # SOLV-1574-TIP3-H1-HT SOLV-1574-TIP3-OH2-OT SOLV-1574-TIP3-H2-HT + 2367 142 5155 5154 5156 # SOLV-1575-TIP3-H1-HT SOLV-1575-TIP3-OH2-OT SOLV-1575-TIP3-H2-HT + 2368 142 5158 5157 5159 # SOLV-1576-TIP3-H1-HT SOLV-1576-TIP3-OH2-OT SOLV-1576-TIP3-H2-HT + 2369 142 5161 5160 5162 # SOLV-1577-TIP3-H1-HT SOLV-1577-TIP3-OH2-OT SOLV-1577-TIP3-H2-HT + 2370 142 5164 5163 5165 # SOLV-1578-TIP3-H1-HT SOLV-1578-TIP3-OH2-OT SOLV-1578-TIP3-H2-HT + 2371 142 5167 5166 5168 # SOLV-1579-TIP3-H1-HT SOLV-1579-TIP3-OH2-OT SOLV-1579-TIP3-H2-HT + 2372 142 5170 5169 5171 # SOLV-1580-TIP3-H1-HT SOLV-1580-TIP3-OH2-OT SOLV-1580-TIP3-H2-HT + 2373 142 5173 5172 5174 # SOLV-1581-TIP3-H1-HT SOLV-1581-TIP3-OH2-OT SOLV-1581-TIP3-H2-HT + 2374 142 5176 5175 5177 # SOLV-1582-TIP3-H1-HT SOLV-1582-TIP3-OH2-OT SOLV-1582-TIP3-H2-HT + 2375 142 5179 5178 5180 # SOLV-1583-TIP3-H1-HT SOLV-1583-TIP3-OH2-OT SOLV-1583-TIP3-H2-HT + 2376 142 5182 5181 5183 # SOLV-1584-TIP3-H1-HT SOLV-1584-TIP3-OH2-OT SOLV-1584-TIP3-H2-HT + 2377 142 5185 5184 5186 # SOLV-1585-TIP3-H1-HT SOLV-1585-TIP3-OH2-OT SOLV-1585-TIP3-H2-HT + 2378 142 5188 5187 5189 # SOLV-1586-TIP3-H1-HT SOLV-1586-TIP3-OH2-OT SOLV-1586-TIP3-H2-HT + 2379 142 5191 5190 5192 # SOLV-1587-TIP3-H1-HT SOLV-1587-TIP3-OH2-OT SOLV-1587-TIP3-H2-HT + 2380 142 5194 5193 5195 # SOLV-1588-TIP3-H1-HT SOLV-1588-TIP3-OH2-OT SOLV-1588-TIP3-H2-HT + 2381 142 5197 5196 5198 # SOLV-1589-TIP3-H1-HT SOLV-1589-TIP3-OH2-OT SOLV-1589-TIP3-H2-HT + 2382 142 5200 5199 5201 # SOLV-1590-TIP3-H1-HT SOLV-1590-TIP3-OH2-OT SOLV-1590-TIP3-H2-HT + 2383 142 5203 5202 5204 # SOLV-1591-TIP3-H1-HT SOLV-1591-TIP3-OH2-OT SOLV-1591-TIP3-H2-HT + 2384 142 5206 5205 5207 # SOLV-1592-TIP3-H1-HT SOLV-1592-TIP3-OH2-OT SOLV-1592-TIP3-H2-HT + 2385 142 5209 5208 5210 # SOLV-1593-TIP3-H1-HT SOLV-1593-TIP3-OH2-OT SOLV-1593-TIP3-H2-HT + 2386 142 5212 5211 5213 # SOLV-1594-TIP3-H1-HT SOLV-1594-TIP3-OH2-OT SOLV-1594-TIP3-H2-HT + 2387 142 5215 5214 5216 # SOLV-1595-TIP3-H1-HT SOLV-1595-TIP3-OH2-OT SOLV-1595-TIP3-H2-HT + 2388 142 5218 5217 5219 # SOLV-1596-TIP3-H1-HT SOLV-1596-TIP3-OH2-OT SOLV-1596-TIP3-H2-HT + 2389 142 5221 5220 5222 # SOLV-1597-TIP3-H1-HT SOLV-1597-TIP3-OH2-OT SOLV-1597-TIP3-H2-HT + 2390 142 5224 5223 5225 # SOLV-1598-TIP3-H1-HT SOLV-1598-TIP3-OH2-OT SOLV-1598-TIP3-H2-HT + 2391 142 5227 5226 5228 # SOLV-1599-TIP3-H1-HT SOLV-1599-TIP3-OH2-OT SOLV-1599-TIP3-H2-HT + 2392 142 5230 5229 5231 # SOLV-1600-TIP3-H1-HT SOLV-1600-TIP3-OH2-OT SOLV-1600-TIP3-H2-HT + 2393 142 5233 5232 5234 # SOLV-1601-TIP3-H1-HT SOLV-1601-TIP3-OH2-OT SOLV-1601-TIP3-H2-HT + 2394 142 5236 5235 5237 # SOLV-1602-TIP3-H1-HT SOLV-1602-TIP3-OH2-OT SOLV-1602-TIP3-H2-HT + 2395 142 5239 5238 5240 # SOLV-1603-TIP3-H1-HT SOLV-1603-TIP3-OH2-OT SOLV-1603-TIP3-H2-HT + 2396 142 5242 5241 5243 # SOLV-1604-TIP3-H1-HT SOLV-1604-TIP3-OH2-OT SOLV-1604-TIP3-H2-HT + 2397 142 5245 5244 5246 # SOLV-1605-TIP3-H1-HT SOLV-1605-TIP3-OH2-OT SOLV-1605-TIP3-H2-HT + 2398 142 5248 5247 5249 # SOLV-1606-TIP3-H1-HT SOLV-1606-TIP3-OH2-OT SOLV-1606-TIP3-H2-HT + 2399 142 5251 5250 5252 # SOLV-1607-TIP3-H1-HT SOLV-1607-TIP3-OH2-OT SOLV-1607-TIP3-H2-HT + 2400 142 5254 5253 5255 # SOLV-1608-TIP3-H1-HT SOLV-1608-TIP3-OH2-OT SOLV-1608-TIP3-H2-HT + 2401 142 5257 5256 5258 # SOLV-1609-TIP3-H1-HT SOLV-1609-TIP3-OH2-OT SOLV-1609-TIP3-H2-HT + 2402 142 5260 5259 5261 # SOLV-1610-TIP3-H1-HT SOLV-1610-TIP3-OH2-OT SOLV-1610-TIP3-H2-HT + 2403 142 5263 5262 5264 # SOLV-1611-TIP3-H1-HT SOLV-1611-TIP3-OH2-OT SOLV-1611-TIP3-H2-HT + 2404 142 5266 5265 5267 # SOLV-1612-TIP3-H1-HT SOLV-1612-TIP3-OH2-OT SOLV-1612-TIP3-H2-HT + 2405 142 5269 5268 5270 # SOLV-1613-TIP3-H1-HT SOLV-1613-TIP3-OH2-OT SOLV-1613-TIP3-H2-HT + 2406 142 5272 5271 5273 # SOLV-1614-TIP3-H1-HT SOLV-1614-TIP3-OH2-OT SOLV-1614-TIP3-H2-HT + 2407 142 5275 5274 5276 # SOLV-1615-TIP3-H1-HT SOLV-1615-TIP3-OH2-OT SOLV-1615-TIP3-H2-HT + 2408 142 5278 5277 5279 # SOLV-1616-TIP3-H1-HT SOLV-1616-TIP3-OH2-OT SOLV-1616-TIP3-H2-HT + 2409 142 5281 5280 5282 # SOLV-1617-TIP3-H1-HT SOLV-1617-TIP3-OH2-OT SOLV-1617-TIP3-H2-HT + 2410 142 5284 5283 5285 # SOLV-1618-TIP3-H1-HT SOLV-1618-TIP3-OH2-OT SOLV-1618-TIP3-H2-HT + 2411 142 5287 5286 5288 # SOLV-1619-TIP3-H1-HT SOLV-1619-TIP3-OH2-OT SOLV-1619-TIP3-H2-HT + 2412 142 5290 5289 5291 # SOLV-1620-TIP3-H1-HT SOLV-1620-TIP3-OH2-OT SOLV-1620-TIP3-H2-HT + 2413 142 5293 5292 5294 # SOLV-1621-TIP3-H1-HT SOLV-1621-TIP3-OH2-OT SOLV-1621-TIP3-H2-HT + 2414 142 5296 5295 5297 # SOLV-1622-TIP3-H1-HT SOLV-1622-TIP3-OH2-OT SOLV-1622-TIP3-H2-HT + 2415 142 5299 5298 5300 # SOLV-1623-TIP3-H1-HT SOLV-1623-TIP3-OH2-OT SOLV-1623-TIP3-H2-HT + 2416 142 5302 5301 5303 # SOLV-1624-TIP3-H1-HT SOLV-1624-TIP3-OH2-OT SOLV-1624-TIP3-H2-HT + 2417 142 5305 5304 5306 # SOLV-1625-TIP3-H1-HT SOLV-1625-TIP3-OH2-OT SOLV-1625-TIP3-H2-HT + 2418 142 5308 5307 5309 # SOLV-1626-TIP3-H1-HT SOLV-1626-TIP3-OH2-OT SOLV-1626-TIP3-H2-HT + 2419 142 5311 5310 5312 # SOLV-1627-TIP3-H1-HT SOLV-1627-TIP3-OH2-OT SOLV-1627-TIP3-H2-HT + 2420 142 5314 5313 5315 # SOLV-1628-TIP3-H1-HT SOLV-1628-TIP3-OH2-OT SOLV-1628-TIP3-H2-HT + 2421 142 5317 5316 5318 # SOLV-1629-TIP3-H1-HT SOLV-1629-TIP3-OH2-OT SOLV-1629-TIP3-H2-HT + 2422 142 5320 5319 5321 # SOLV-1630-TIP3-H1-HT SOLV-1630-TIP3-OH2-OT SOLV-1630-TIP3-H2-HT + 2423 142 5323 5322 5324 # SOLV-1631-TIP3-H1-HT SOLV-1631-TIP3-OH2-OT SOLV-1631-TIP3-H2-HT + 2424 142 5326 5325 5327 # SOLV-1632-TIP3-H1-HT SOLV-1632-TIP3-OH2-OT SOLV-1632-TIP3-H2-HT + 2425 142 5329 5328 5330 # SOLV-1633-TIP3-H1-HT SOLV-1633-TIP3-OH2-OT SOLV-1633-TIP3-H2-HT + 2426 142 5332 5331 5333 # SOLV-1634-TIP3-H1-HT SOLV-1634-TIP3-OH2-OT SOLV-1634-TIP3-H2-HT + 2427 142 5335 5334 5336 # SOLV-1635-TIP3-H1-HT SOLV-1635-TIP3-OH2-OT SOLV-1635-TIP3-H2-HT + 2428 142 5338 5337 5339 # SOLV-1636-TIP3-H1-HT SOLV-1636-TIP3-OH2-OT SOLV-1636-TIP3-H2-HT + 2429 142 5341 5340 5342 # SOLV-1637-TIP3-H1-HT SOLV-1637-TIP3-OH2-OT SOLV-1637-TIP3-H2-HT + 2430 142 5344 5343 5345 # SOLV-1638-TIP3-H1-HT SOLV-1638-TIP3-OH2-OT SOLV-1638-TIP3-H2-HT + 2431 142 5347 5346 5348 # SOLV-1639-TIP3-H1-HT SOLV-1639-TIP3-OH2-OT SOLV-1639-TIP3-H2-HT + 2432 142 5350 5349 5351 # SOLV-1640-TIP3-H1-HT SOLV-1640-TIP3-OH2-OT SOLV-1640-TIP3-H2-HT + 2433 142 5353 5352 5354 # SOLV-1641-TIP3-H1-HT SOLV-1641-TIP3-OH2-OT SOLV-1641-TIP3-H2-HT + 2434 142 5356 5355 5357 # SOLV-1642-TIP3-H1-HT SOLV-1642-TIP3-OH2-OT SOLV-1642-TIP3-H2-HT + 2435 142 5359 5358 5360 # SOLV-1643-TIP3-H1-HT SOLV-1643-TIP3-OH2-OT SOLV-1643-TIP3-H2-HT + 2436 142 5362 5361 5363 # SOLV-1644-TIP3-H1-HT SOLV-1644-TIP3-OH2-OT SOLV-1644-TIP3-H2-HT + 2437 142 5365 5364 5366 # SOLV-1645-TIP3-H1-HT SOLV-1645-TIP3-OH2-OT SOLV-1645-TIP3-H2-HT + 2438 142 5368 5367 5369 # SOLV-1646-TIP3-H1-HT SOLV-1646-TIP3-OH2-OT SOLV-1646-TIP3-H2-HT + 2439 142 5371 5370 5372 # SOLV-1647-TIP3-H1-HT SOLV-1647-TIP3-OH2-OT SOLV-1647-TIP3-H2-HT + 2440 142 5374 5373 5375 # SOLV-1648-TIP3-H1-HT SOLV-1648-TIP3-OH2-OT SOLV-1648-TIP3-H2-HT + 2441 142 5377 5376 5378 # SOLV-1649-TIP3-H1-HT SOLV-1649-TIP3-OH2-OT SOLV-1649-TIP3-H2-HT + 2442 142 5380 5379 5381 # SOLV-1650-TIP3-H1-HT SOLV-1650-TIP3-OH2-OT SOLV-1650-TIP3-H2-HT + 2443 142 5383 5382 5384 # SOLV-1651-TIP3-H1-HT SOLV-1651-TIP3-OH2-OT SOLV-1651-TIP3-H2-HT + 2444 142 5386 5385 5387 # SOLV-1652-TIP3-H1-HT SOLV-1652-TIP3-OH2-OT SOLV-1652-TIP3-H2-HT + 2445 142 5389 5388 5390 # SOLV-1653-TIP3-H1-HT SOLV-1653-TIP3-OH2-OT SOLV-1653-TIP3-H2-HT + 2446 142 5392 5391 5393 # SOLV-1654-TIP3-H1-HT SOLV-1654-TIP3-OH2-OT SOLV-1654-TIP3-H2-HT + 2447 142 5395 5394 5396 # SOLV-1655-TIP3-H1-HT SOLV-1655-TIP3-OH2-OT SOLV-1655-TIP3-H2-HT + 2448 142 5398 5397 5399 # SOLV-1656-TIP3-H1-HT SOLV-1656-TIP3-OH2-OT SOLV-1656-TIP3-H2-HT + 2449 142 5401 5400 5402 # SOLV-1657-TIP3-H1-HT SOLV-1657-TIP3-OH2-OT SOLV-1657-TIP3-H2-HT + 2450 142 5404 5403 5405 # SOLV-1658-TIP3-H1-HT SOLV-1658-TIP3-OH2-OT SOLV-1658-TIP3-H2-HT + 2451 142 5407 5406 5408 # SOLV-1659-TIP3-H1-HT SOLV-1659-TIP3-OH2-OT SOLV-1659-TIP3-H2-HT + 2452 142 5410 5409 5411 # SOLV-1660-TIP3-H1-HT SOLV-1660-TIP3-OH2-OT SOLV-1660-TIP3-H2-HT + 2453 142 5413 5412 5414 # SOLV-1661-TIP3-H1-HT SOLV-1661-TIP3-OH2-OT SOLV-1661-TIP3-H2-HT + 2454 142 5416 5415 5417 # SOLV-1662-TIP3-H1-HT SOLV-1662-TIP3-OH2-OT SOLV-1662-TIP3-H2-HT + 2455 142 5419 5418 5420 # SOLV-1663-TIP3-H1-HT SOLV-1663-TIP3-OH2-OT SOLV-1663-TIP3-H2-HT + 2456 142 5422 5421 5423 # SOLV-1664-TIP3-H1-HT SOLV-1664-TIP3-OH2-OT SOLV-1664-TIP3-H2-HT + 2457 142 5425 5424 5426 # SOLV-1665-TIP3-H1-HT SOLV-1665-TIP3-OH2-OT SOLV-1665-TIP3-H2-HT + 2458 142 5428 5427 5429 # SOLV-1666-TIP3-H1-HT SOLV-1666-TIP3-OH2-OT SOLV-1666-TIP3-H2-HT + 2459 142 5431 5430 5432 # SOLV-1667-TIP3-H1-HT SOLV-1667-TIP3-OH2-OT SOLV-1667-TIP3-H2-HT + 2460 142 5434 5433 5435 # SOLV-1668-TIP3-H1-HT SOLV-1668-TIP3-OH2-OT SOLV-1668-TIP3-H2-HT + 2461 142 5437 5436 5438 # SOLV-1669-TIP3-H1-HT SOLV-1669-TIP3-OH2-OT SOLV-1669-TIP3-H2-HT + 2462 142 5440 5439 5441 # SOLV-1670-TIP3-H1-HT SOLV-1670-TIP3-OH2-OT SOLV-1670-TIP3-H2-HT + 2463 142 5443 5442 5444 # SOLV-1671-TIP3-H1-HT SOLV-1671-TIP3-OH2-OT SOLV-1671-TIP3-H2-HT + 2464 142 5446 5445 5447 # SOLV-1672-TIP3-H1-HT SOLV-1672-TIP3-OH2-OT SOLV-1672-TIP3-H2-HT + 2465 142 5449 5448 5450 # SOLV-1673-TIP3-H1-HT SOLV-1673-TIP3-OH2-OT SOLV-1673-TIP3-H2-HT + 2466 142 5452 5451 5453 # SOLV-1674-TIP3-H1-HT SOLV-1674-TIP3-OH2-OT SOLV-1674-TIP3-H2-HT + 2467 142 5455 5454 5456 # SOLV-1675-TIP3-H1-HT SOLV-1675-TIP3-OH2-OT SOLV-1675-TIP3-H2-HT + 2468 142 5458 5457 5459 # SOLV-1676-TIP3-H1-HT SOLV-1676-TIP3-OH2-OT SOLV-1676-TIP3-H2-HT + 2469 142 5461 5460 5462 # SOLV-1677-TIP3-H1-HT SOLV-1677-TIP3-OH2-OT SOLV-1677-TIP3-H2-HT + 2470 142 5464 5463 5465 # SOLV-1678-TIP3-H1-HT SOLV-1678-TIP3-OH2-OT SOLV-1678-TIP3-H2-HT + 2471 142 5467 5466 5468 # SOLV-1679-TIP3-H1-HT SOLV-1679-TIP3-OH2-OT SOLV-1679-TIP3-H2-HT + 2472 142 5470 5469 5471 # SOLV-1680-TIP3-H1-HT SOLV-1680-TIP3-OH2-OT SOLV-1680-TIP3-H2-HT + 2473 142 5473 5472 5474 # SOLV-1681-TIP3-H1-HT SOLV-1681-TIP3-OH2-OT SOLV-1681-TIP3-H2-HT + 2474 142 5476 5475 5477 # SOLV-1682-TIP3-H1-HT SOLV-1682-TIP3-OH2-OT SOLV-1682-TIP3-H2-HT + 2475 142 5479 5478 5480 # SOLV-1683-TIP3-H1-HT SOLV-1683-TIP3-OH2-OT SOLV-1683-TIP3-H2-HT + 2476 142 5482 5481 5483 # SOLV-1684-TIP3-H1-HT SOLV-1684-TIP3-OH2-OT SOLV-1684-TIP3-H2-HT + 2477 142 5485 5484 5486 # SOLV-1685-TIP3-H1-HT SOLV-1685-TIP3-OH2-OT SOLV-1685-TIP3-H2-HT + 2478 142 5488 5487 5489 # SOLV-1686-TIP3-H1-HT SOLV-1686-TIP3-OH2-OT SOLV-1686-TIP3-H2-HT + 2479 142 5491 5490 5492 # SOLV-1687-TIP3-H1-HT SOLV-1687-TIP3-OH2-OT SOLV-1687-TIP3-H2-HT + 2480 142 5494 5493 5495 # SOLV-1688-TIP3-H1-HT SOLV-1688-TIP3-OH2-OT SOLV-1688-TIP3-H2-HT + 2481 142 5497 5496 5498 # SOLV-1689-TIP3-H1-HT SOLV-1689-TIP3-OH2-OT SOLV-1689-TIP3-H2-HT + 2482 142 5500 5499 5501 # SOLV-1690-TIP3-H1-HT SOLV-1690-TIP3-OH2-OT SOLV-1690-TIP3-H2-HT + 2483 142 5503 5502 5504 # SOLV-1691-TIP3-H1-HT SOLV-1691-TIP3-OH2-OT SOLV-1691-TIP3-H2-HT + 2484 142 5506 5505 5507 # SOLV-1692-TIP3-H1-HT SOLV-1692-TIP3-OH2-OT SOLV-1692-TIP3-H2-HT + 2485 142 5509 5508 5510 # SOLV-1693-TIP3-H1-HT SOLV-1693-TIP3-OH2-OT SOLV-1693-TIP3-H2-HT + 2486 142 5512 5511 5513 # SOLV-1694-TIP3-H1-HT SOLV-1694-TIP3-OH2-OT SOLV-1694-TIP3-H2-HT + 2487 142 5515 5514 5516 # SOLV-1695-TIP3-H1-HT SOLV-1695-TIP3-OH2-OT SOLV-1695-TIP3-H2-HT + 2488 142 5518 5517 5519 # SOLV-1696-TIP3-H1-HT SOLV-1696-TIP3-OH2-OT SOLV-1696-TIP3-H2-HT + 2489 142 5521 5520 5522 # SOLV-1697-TIP3-H1-HT SOLV-1697-TIP3-OH2-OT SOLV-1697-TIP3-H2-HT + 2490 142 5524 5523 5525 # SOLV-1698-TIP3-H1-HT SOLV-1698-TIP3-OH2-OT SOLV-1698-TIP3-H2-HT + 2491 142 5527 5526 5528 # SOLV-1699-TIP3-H1-HT SOLV-1699-TIP3-OH2-OT SOLV-1699-TIP3-H2-HT + 2492 142 5530 5529 5531 # SOLV-1700-TIP3-H1-HT SOLV-1700-TIP3-OH2-OT SOLV-1700-TIP3-H2-HT + 2493 142 5533 5532 5534 # SOLV-1701-TIP3-H1-HT SOLV-1701-TIP3-OH2-OT SOLV-1701-TIP3-H2-HT + 2494 142 5536 5535 5537 # SOLV-1702-TIP3-H1-HT SOLV-1702-TIP3-OH2-OT SOLV-1702-TIP3-H2-HT + 2495 142 5539 5538 5540 # SOLV-1703-TIP3-H1-HT SOLV-1703-TIP3-OH2-OT SOLV-1703-TIP3-H2-HT + 2496 142 5542 5541 5543 # SOLV-1704-TIP3-H1-HT SOLV-1704-TIP3-OH2-OT SOLV-1704-TIP3-H2-HT + 2497 142 5545 5544 5546 # SOLV-1705-TIP3-H1-HT SOLV-1705-TIP3-OH2-OT SOLV-1705-TIP3-H2-HT + 2498 142 5548 5547 5549 # SOLV-1706-TIP3-H1-HT SOLV-1706-TIP3-OH2-OT SOLV-1706-TIP3-H2-HT + 2499 142 5551 5550 5552 # SOLV-1707-TIP3-H1-HT SOLV-1707-TIP3-OH2-OT SOLV-1707-TIP3-H2-HT + 2500 142 5554 5553 5555 # SOLV-1708-TIP3-H1-HT SOLV-1708-TIP3-OH2-OT SOLV-1708-TIP3-H2-HT + 2501 142 5557 5556 5558 # SOLV-1709-TIP3-H1-HT SOLV-1709-TIP3-OH2-OT SOLV-1709-TIP3-H2-HT + 2502 142 5560 5559 5561 # SOLV-1710-TIP3-H1-HT SOLV-1710-TIP3-OH2-OT SOLV-1710-TIP3-H2-HT + 2503 142 5563 5562 5564 # SOLV-1711-TIP3-H1-HT SOLV-1711-TIP3-OH2-OT SOLV-1711-TIP3-H2-HT + 2504 142 5566 5565 5567 # SOLV-1712-TIP3-H1-HT SOLV-1712-TIP3-OH2-OT SOLV-1712-TIP3-H2-HT + 2505 142 5569 5568 5570 # SOLV-1713-TIP3-H1-HT SOLV-1713-TIP3-OH2-OT SOLV-1713-TIP3-H2-HT + 2506 142 5572 5571 5573 # SOLV-1714-TIP3-H1-HT SOLV-1714-TIP3-OH2-OT SOLV-1714-TIP3-H2-HT + 2507 142 5575 5574 5576 # SOLV-1715-TIP3-H1-HT SOLV-1715-TIP3-OH2-OT SOLV-1715-TIP3-H2-HT + 2508 142 5578 5577 5579 # SOLV-1716-TIP3-H1-HT SOLV-1716-TIP3-OH2-OT SOLV-1716-TIP3-H2-HT + 2509 142 5581 5580 5582 # SOLV-1717-TIP3-H1-HT SOLV-1717-TIP3-OH2-OT SOLV-1717-TIP3-H2-HT + 2510 142 5584 5583 5585 # SOLV-1718-TIP3-H1-HT SOLV-1718-TIP3-OH2-OT SOLV-1718-TIP3-H2-HT + 2511 142 5587 5586 5588 # SOLV-1719-TIP3-H1-HT SOLV-1719-TIP3-OH2-OT SOLV-1719-TIP3-H2-HT + 2512 142 5590 5589 5591 # SOLV-1720-TIP3-H1-HT SOLV-1720-TIP3-OH2-OT SOLV-1720-TIP3-H2-HT + 2513 142 5593 5592 5594 # SOLV-1721-TIP3-H1-HT SOLV-1721-TIP3-OH2-OT SOLV-1721-TIP3-H2-HT + 2514 142 5596 5595 5597 # SOLV-1722-TIP3-H1-HT SOLV-1722-TIP3-OH2-OT SOLV-1722-TIP3-H2-HT + 2515 142 5599 5598 5600 # SOLV-1723-TIP3-H1-HT SOLV-1723-TIP3-OH2-OT SOLV-1723-TIP3-H2-HT + 2516 142 5602 5601 5603 # SOLV-1724-TIP3-H1-HT SOLV-1724-TIP3-OH2-OT SOLV-1724-TIP3-H2-HT + 2517 142 5605 5604 5606 # SOLV-1725-TIP3-H1-HT SOLV-1725-TIP3-OH2-OT SOLV-1725-TIP3-H2-HT + 2518 142 5608 5607 5609 # SOLV-1726-TIP3-H1-HT SOLV-1726-TIP3-OH2-OT SOLV-1726-TIP3-H2-HT + 2519 142 5611 5610 5612 # SOLV-1727-TIP3-H1-HT SOLV-1727-TIP3-OH2-OT SOLV-1727-TIP3-H2-HT + 2520 142 5614 5613 5615 # SOLV-1728-TIP3-H1-HT SOLV-1728-TIP3-OH2-OT SOLV-1728-TIP3-H2-HT + 2521 142 5617 5616 5618 # SOLV-1729-TIP3-H1-HT SOLV-1729-TIP3-OH2-OT SOLV-1729-TIP3-H2-HT + 2522 142 5620 5619 5621 # SOLV-1730-TIP3-H1-HT SOLV-1730-TIP3-OH2-OT SOLV-1730-TIP3-H2-HT + 2523 142 5623 5622 5624 # SOLV-1731-TIP3-H1-HT SOLV-1731-TIP3-OH2-OT SOLV-1731-TIP3-H2-HT + 2524 142 5626 5625 5627 # SOLV-1732-TIP3-H1-HT SOLV-1732-TIP3-OH2-OT SOLV-1732-TIP3-H2-HT + 2525 142 5629 5628 5630 # SOLV-1733-TIP3-H1-HT SOLV-1733-TIP3-OH2-OT SOLV-1733-TIP3-H2-HT + 2526 142 5632 5631 5633 # SOLV-1734-TIP3-H1-HT SOLV-1734-TIP3-OH2-OT SOLV-1734-TIP3-H2-HT + 2527 142 5635 5634 5636 # SOLV-1735-TIP3-H1-HT SOLV-1735-TIP3-OH2-OT SOLV-1735-TIP3-H2-HT + 2528 142 5638 5637 5639 # SOLV-1736-TIP3-H1-HT SOLV-1736-TIP3-OH2-OT SOLV-1736-TIP3-H2-HT + 2529 142 5641 5640 5642 # SOLV-1737-TIP3-H1-HT SOLV-1737-TIP3-OH2-OT SOLV-1737-TIP3-H2-HT + 2530 142 5644 5643 5645 # SOLV-1738-TIP3-H1-HT SOLV-1738-TIP3-OH2-OT SOLV-1738-TIP3-H2-HT + 2531 142 5647 5646 5648 # SOLV-1739-TIP3-H1-HT SOLV-1739-TIP3-OH2-OT SOLV-1739-TIP3-H2-HT + 2532 142 5650 5649 5651 # SOLV-1740-TIP3-H1-HT SOLV-1740-TIP3-OH2-OT SOLV-1740-TIP3-H2-HT + 2533 142 5653 5652 5654 # SOLV-1741-TIP3-H1-HT SOLV-1741-TIP3-OH2-OT SOLV-1741-TIP3-H2-HT + 2534 142 5656 5655 5657 # SOLV-1742-TIP3-H1-HT SOLV-1742-TIP3-OH2-OT SOLV-1742-TIP3-H2-HT + 2535 142 5659 5658 5660 # SOLV-1743-TIP3-H1-HT SOLV-1743-TIP3-OH2-OT SOLV-1743-TIP3-H2-HT + 2536 142 5662 5661 5663 # SOLV-1744-TIP3-H1-HT SOLV-1744-TIP3-OH2-OT SOLV-1744-TIP3-H2-HT + 2537 142 5665 5664 5666 # SOLV-1745-TIP3-H1-HT SOLV-1745-TIP3-OH2-OT SOLV-1745-TIP3-H2-HT + 2538 142 5668 5667 5669 # SOLV-1746-TIP3-H1-HT SOLV-1746-TIP3-OH2-OT SOLV-1746-TIP3-H2-HT + 2539 142 5671 5670 5672 # SOLV-1747-TIP3-H1-HT SOLV-1747-TIP3-OH2-OT SOLV-1747-TIP3-H2-HT + 2540 142 5674 5673 5675 # SOLV-1748-TIP3-H1-HT SOLV-1748-TIP3-OH2-OT SOLV-1748-TIP3-H2-HT + 2541 142 5677 5676 5678 # SOLV-1749-TIP3-H1-HT SOLV-1749-TIP3-OH2-OT SOLV-1749-TIP3-H2-HT + 2542 142 5680 5679 5681 # SOLV-1750-TIP3-H1-HT SOLV-1750-TIP3-OH2-OT SOLV-1750-TIP3-H2-HT + 2543 142 5683 5682 5684 # SOLV-1751-TIP3-H1-HT SOLV-1751-TIP3-OH2-OT SOLV-1751-TIP3-H2-HT + 2544 142 5686 5685 5687 # SOLV-1752-TIP3-H1-HT SOLV-1752-TIP3-OH2-OT SOLV-1752-TIP3-H2-HT + 2545 142 5689 5688 5690 # SOLV-1753-TIP3-H1-HT SOLV-1753-TIP3-OH2-OT SOLV-1753-TIP3-H2-HT + 2546 142 5692 5691 5693 # SOLV-1754-TIP3-H1-HT SOLV-1754-TIP3-OH2-OT SOLV-1754-TIP3-H2-HT + 2547 142 5695 5694 5696 # SOLV-1755-TIP3-H1-HT SOLV-1755-TIP3-OH2-OT SOLV-1755-TIP3-H2-HT + 2548 142 5698 5697 5699 # SOLV-1756-TIP3-H1-HT SOLV-1756-TIP3-OH2-OT SOLV-1756-TIP3-H2-HT + 2549 142 5701 5700 5702 # SOLV-1757-TIP3-H1-HT SOLV-1757-TIP3-OH2-OT SOLV-1757-TIP3-H2-HT + 2550 142 5704 5703 5705 # SOLV-1758-TIP3-H1-HT SOLV-1758-TIP3-OH2-OT SOLV-1758-TIP3-H2-HT + 2551 142 5707 5706 5708 # SOLV-1759-TIP3-H1-HT SOLV-1759-TIP3-OH2-OT SOLV-1759-TIP3-H2-HT + 2552 142 5710 5709 5711 # SOLV-1760-TIP3-H1-HT SOLV-1760-TIP3-OH2-OT SOLV-1760-TIP3-H2-HT + 2553 142 5713 5712 5714 # SOLV-1761-TIP3-H1-HT SOLV-1761-TIP3-OH2-OT SOLV-1761-TIP3-H2-HT + 2554 142 5716 5715 5717 # SOLV-1762-TIP3-H1-HT SOLV-1762-TIP3-OH2-OT SOLV-1762-TIP3-H2-HT + 2555 142 5719 5718 5720 # SOLV-1763-TIP3-H1-HT SOLV-1763-TIP3-OH2-OT SOLV-1763-TIP3-H2-HT + 2556 142 5722 5721 5723 # SOLV-1764-TIP3-H1-HT SOLV-1764-TIP3-OH2-OT SOLV-1764-TIP3-H2-HT + 2557 142 5725 5724 5726 # SOLV-1765-TIP3-H1-HT SOLV-1765-TIP3-OH2-OT SOLV-1765-TIP3-H2-HT + 2558 142 5728 5727 5729 # SOLV-1766-TIP3-H1-HT SOLV-1766-TIP3-OH2-OT SOLV-1766-TIP3-H2-HT + 2559 142 5731 5730 5732 # SOLV-1767-TIP3-H1-HT SOLV-1767-TIP3-OH2-OT SOLV-1767-TIP3-H2-HT + 2560 142 5734 5733 5735 # SOLV-1768-TIP3-H1-HT SOLV-1768-TIP3-OH2-OT SOLV-1768-TIP3-H2-HT + 2561 142 5737 5736 5738 # SOLV-1769-TIP3-H1-HT SOLV-1769-TIP3-OH2-OT SOLV-1769-TIP3-H2-HT + 2562 142 5740 5739 5741 # SOLV-1770-TIP3-H1-HT SOLV-1770-TIP3-OH2-OT SOLV-1770-TIP3-H2-HT + 2563 142 5743 5742 5744 # SOLV-1771-TIP3-H1-HT SOLV-1771-TIP3-OH2-OT SOLV-1771-TIP3-H2-HT + 2564 142 5746 5745 5747 # SOLV-1772-TIP3-H1-HT SOLV-1772-TIP3-OH2-OT SOLV-1772-TIP3-H2-HT + 2565 142 5749 5748 5750 # SOLV-1773-TIP3-H1-HT SOLV-1773-TIP3-OH2-OT SOLV-1773-TIP3-H2-HT + 2566 142 5752 5751 5753 # SOLV-1774-TIP3-H1-HT SOLV-1774-TIP3-OH2-OT SOLV-1774-TIP3-H2-HT + 2567 142 5755 5754 5756 # SOLV-1775-TIP3-H1-HT SOLV-1775-TIP3-OH2-OT SOLV-1775-TIP3-H2-HT + 2568 142 5758 5757 5759 # SOLV-1776-TIP3-H1-HT SOLV-1776-TIP3-OH2-OT SOLV-1776-TIP3-H2-HT + 2569 142 5761 5760 5762 # SOLV-1777-TIP3-H1-HT SOLV-1777-TIP3-OH2-OT SOLV-1777-TIP3-H2-HT + 2570 142 5764 5763 5765 # SOLV-1778-TIP3-H1-HT SOLV-1778-TIP3-OH2-OT SOLV-1778-TIP3-H2-HT + 2571 142 5767 5766 5768 # SOLV-1779-TIP3-H1-HT SOLV-1779-TIP3-OH2-OT SOLV-1779-TIP3-H2-HT + 2572 142 5770 5769 5771 # SOLV-1780-TIP3-H1-HT SOLV-1780-TIP3-OH2-OT SOLV-1780-TIP3-H2-HT + 2573 142 5773 5772 5774 # SOLV-1781-TIP3-H1-HT SOLV-1781-TIP3-OH2-OT SOLV-1781-TIP3-H2-HT + 2574 142 5776 5775 5777 # SOLV-1782-TIP3-H1-HT SOLV-1782-TIP3-OH2-OT SOLV-1782-TIP3-H2-HT + 2575 142 5779 5778 5780 # SOLV-1783-TIP3-H1-HT SOLV-1783-TIP3-OH2-OT SOLV-1783-TIP3-H2-HT + 2576 142 5782 5781 5783 # SOLV-1784-TIP3-H1-HT SOLV-1784-TIP3-OH2-OT SOLV-1784-TIP3-H2-HT + 2577 142 5785 5784 5786 # SOLV-1785-TIP3-H1-HT SOLV-1785-TIP3-OH2-OT SOLV-1785-TIP3-H2-HT + 2578 142 5788 5787 5789 # SOLV-1786-TIP3-H1-HT SOLV-1786-TIP3-OH2-OT SOLV-1786-TIP3-H2-HT + 2579 142 5791 5790 5792 # SOLV-1787-TIP3-H1-HT SOLV-1787-TIP3-OH2-OT SOLV-1787-TIP3-H2-HT + 2580 142 5794 5793 5795 # SOLV-1788-TIP3-H1-HT SOLV-1788-TIP3-OH2-OT SOLV-1788-TIP3-H2-HT + 2581 142 5797 5796 5798 # SOLV-1789-TIP3-H1-HT SOLV-1789-TIP3-OH2-OT SOLV-1789-TIP3-H2-HT + 2582 142 5800 5799 5801 # SOLV-1790-TIP3-H1-HT SOLV-1790-TIP3-OH2-OT SOLV-1790-TIP3-H2-HT + 2583 142 5803 5802 5804 # SOLV-1791-TIP3-H1-HT SOLV-1791-TIP3-OH2-OT SOLV-1791-TIP3-H2-HT + 2584 142 5806 5805 5807 # SOLV-1792-TIP3-H1-HT SOLV-1792-TIP3-OH2-OT SOLV-1792-TIP3-H2-HT + 2585 142 5809 5808 5810 # SOLV-1793-TIP3-H1-HT SOLV-1793-TIP3-OH2-OT SOLV-1793-TIP3-H2-HT + 2586 142 5812 5811 5813 # SOLV-1794-TIP3-H1-HT SOLV-1794-TIP3-OH2-OT SOLV-1794-TIP3-H2-HT + 2587 142 5815 5814 5816 # SOLV-1795-TIP3-H1-HT SOLV-1795-TIP3-OH2-OT SOLV-1795-TIP3-H2-HT + 2588 142 5818 5817 5819 # SOLV-1796-TIP3-H1-HT SOLV-1796-TIP3-OH2-OT SOLV-1796-TIP3-H2-HT + 2589 142 5821 5820 5822 # SOLV-1797-TIP3-H1-HT SOLV-1797-TIP3-OH2-OT SOLV-1797-TIP3-H2-HT + 2590 142 5824 5823 5825 # SOLV-1798-TIP3-H1-HT SOLV-1798-TIP3-OH2-OT SOLV-1798-TIP3-H2-HT + 2591 142 5827 5826 5828 # SOLV-1799-TIP3-H1-HT SOLV-1799-TIP3-OH2-OT SOLV-1799-TIP3-H2-HT + 2592 142 5830 5829 5831 # SOLV-1800-TIP3-H1-HT SOLV-1800-TIP3-OH2-OT SOLV-1800-TIP3-H2-HT + 2593 142 5833 5832 5834 # SOLV-1801-TIP3-H1-HT SOLV-1801-TIP3-OH2-OT SOLV-1801-TIP3-H2-HT + 2594 142 5836 5835 5837 # SOLV-1802-TIP3-H1-HT SOLV-1802-TIP3-OH2-OT SOLV-1802-TIP3-H2-HT + 2595 142 5839 5838 5840 # SOLV-1803-TIP3-H1-HT SOLV-1803-TIP3-OH2-OT SOLV-1803-TIP3-H2-HT + 2596 142 5842 5841 5843 # SOLV-1804-TIP3-H1-HT SOLV-1804-TIP3-OH2-OT SOLV-1804-TIP3-H2-HT + 2597 142 5845 5844 5846 # SOLV-1805-TIP3-H1-HT SOLV-1805-TIP3-OH2-OT SOLV-1805-TIP3-H2-HT + 2598 142 5848 5847 5849 # SOLV-1806-TIP3-H1-HT SOLV-1806-TIP3-OH2-OT SOLV-1806-TIP3-H2-HT + 2599 142 5851 5850 5852 # SOLV-1807-TIP3-H1-HT SOLV-1807-TIP3-OH2-OT SOLV-1807-TIP3-H2-HT + 2600 142 5854 5853 5855 # SOLV-1808-TIP3-H1-HT SOLV-1808-TIP3-OH2-OT SOLV-1808-TIP3-H2-HT + 2601 142 5857 5856 5858 # SOLV-1809-TIP3-H1-HT SOLV-1809-TIP3-OH2-OT SOLV-1809-TIP3-H2-HT + 2602 142 5860 5859 5861 # SOLV-1810-TIP3-H1-HT SOLV-1810-TIP3-OH2-OT SOLV-1810-TIP3-H2-HT + 2603 142 5863 5862 5864 # SOLV-1811-TIP3-H1-HT SOLV-1811-TIP3-OH2-OT SOLV-1811-TIP3-H2-HT + 2604 142 5866 5865 5867 # SOLV-1812-TIP3-H1-HT SOLV-1812-TIP3-OH2-OT SOLV-1812-TIP3-H2-HT + 2605 142 5869 5868 5870 # SOLV-1813-TIP3-H1-HT SOLV-1813-TIP3-OH2-OT SOLV-1813-TIP3-H2-HT + 2606 142 5872 5871 5873 # SOLV-1814-TIP3-H1-HT SOLV-1814-TIP3-OH2-OT SOLV-1814-TIP3-H2-HT + 2607 142 5875 5874 5876 # SOLV-1815-TIP3-H1-HT SOLV-1815-TIP3-OH2-OT SOLV-1815-TIP3-H2-HT + 2608 142 5878 5877 5879 # SOLV-1816-TIP3-H1-HT SOLV-1816-TIP3-OH2-OT SOLV-1816-TIP3-H2-HT + 2609 142 5881 5880 5882 # SOLV-1817-TIP3-H1-HT SOLV-1817-TIP3-OH2-OT SOLV-1817-TIP3-H2-HT + 2610 142 5884 5883 5885 # SOLV-1818-TIP3-H1-HT SOLV-1818-TIP3-OH2-OT SOLV-1818-TIP3-H2-HT + 2611 142 5887 5886 5888 # SOLV-1819-TIP3-H1-HT SOLV-1819-TIP3-OH2-OT SOLV-1819-TIP3-H2-HT + 2612 142 5890 5889 5891 # SOLV-1820-TIP3-H1-HT SOLV-1820-TIP3-OH2-OT SOLV-1820-TIP3-H2-HT + 2613 142 5893 5892 5894 # SOLV-1821-TIP3-H1-HT SOLV-1821-TIP3-OH2-OT SOLV-1821-TIP3-H2-HT + 2614 142 5896 5895 5897 # SOLV-1822-TIP3-H1-HT SOLV-1822-TIP3-OH2-OT SOLV-1822-TIP3-H2-HT + 2615 142 5899 5898 5900 # SOLV-1823-TIP3-H1-HT SOLV-1823-TIP3-OH2-OT SOLV-1823-TIP3-H2-HT + 2616 142 5902 5901 5903 # SOLV-1824-TIP3-H1-HT SOLV-1824-TIP3-OH2-OT SOLV-1824-TIP3-H2-HT + 2617 142 5905 5904 5906 # SOLV-1825-TIP3-H1-HT SOLV-1825-TIP3-OH2-OT SOLV-1825-TIP3-H2-HT + 2618 142 5908 5907 5909 # SOLV-1826-TIP3-H1-HT SOLV-1826-TIP3-OH2-OT SOLV-1826-TIP3-H2-HT + 2619 142 5911 5910 5912 # SOLV-1827-TIP3-H1-HT SOLV-1827-TIP3-OH2-OT SOLV-1827-TIP3-H2-HT + 2620 142 5914 5913 5915 # SOLV-1828-TIP3-H1-HT SOLV-1828-TIP3-OH2-OT SOLV-1828-TIP3-H2-HT + 2621 142 5917 5916 5918 # SOLV-1829-TIP3-H1-HT SOLV-1829-TIP3-OH2-OT SOLV-1829-TIP3-H2-HT + 2622 142 5920 5919 5921 # SOLV-1830-TIP3-H1-HT SOLV-1830-TIP3-OH2-OT SOLV-1830-TIP3-H2-HT + 2623 142 5923 5922 5924 # SOLV-1831-TIP3-H1-HT SOLV-1831-TIP3-OH2-OT SOLV-1831-TIP3-H2-HT + 2624 142 5926 5925 5927 # SOLV-1832-TIP3-H1-HT SOLV-1832-TIP3-OH2-OT SOLV-1832-TIP3-H2-HT + 2625 142 5929 5928 5930 # SOLV-1833-TIP3-H1-HT SOLV-1833-TIP3-OH2-OT SOLV-1833-TIP3-H2-HT + 2626 142 5932 5931 5933 # SOLV-1834-TIP3-H1-HT SOLV-1834-TIP3-OH2-OT SOLV-1834-TIP3-H2-HT + 2627 142 5935 5934 5936 # SOLV-1835-TIP3-H1-HT SOLV-1835-TIP3-OH2-OT SOLV-1835-TIP3-H2-HT + 2628 142 5938 5937 5939 # SOLV-1836-TIP3-H1-HT SOLV-1836-TIP3-OH2-OT SOLV-1836-TIP3-H2-HT + 2629 142 5941 5940 5942 # SOLV-1837-TIP3-H1-HT SOLV-1837-TIP3-OH2-OT SOLV-1837-TIP3-H2-HT + 2630 142 5944 5943 5945 # SOLV-1838-TIP3-H1-HT SOLV-1838-TIP3-OH2-OT SOLV-1838-TIP3-H2-HT + 2631 142 5947 5946 5948 # SOLV-1839-TIP3-H1-HT SOLV-1839-TIP3-OH2-OT SOLV-1839-TIP3-H2-HT + 2632 142 5950 5949 5951 # SOLV-1840-TIP3-H1-HT SOLV-1840-TIP3-OH2-OT SOLV-1840-TIP3-H2-HT + 2633 142 5953 5952 5954 # SOLV-1841-TIP3-H1-HT SOLV-1841-TIP3-OH2-OT SOLV-1841-TIP3-H2-HT + 2634 142 5956 5955 5957 # SOLV-1842-TIP3-H1-HT SOLV-1842-TIP3-OH2-OT SOLV-1842-TIP3-H2-HT + 2635 142 5959 5958 5960 # SOLV-1843-TIP3-H1-HT SOLV-1843-TIP3-OH2-OT SOLV-1843-TIP3-H2-HT + 2636 142 5962 5961 5963 # SOLV-1844-TIP3-H1-HT SOLV-1844-TIP3-OH2-OT SOLV-1844-TIP3-H2-HT + 2637 142 5965 5964 5966 # SOLV-1845-TIP3-H1-HT SOLV-1845-TIP3-OH2-OT SOLV-1845-TIP3-H2-HT + 2638 142 5968 5967 5969 # SOLV-1846-TIP3-H1-HT SOLV-1846-TIP3-OH2-OT SOLV-1846-TIP3-H2-HT + 2639 142 5971 5970 5972 # SOLV-1847-TIP3-H1-HT SOLV-1847-TIP3-OH2-OT SOLV-1847-TIP3-H2-HT + 2640 142 5974 5973 5975 # SOLV-1848-TIP3-H1-HT SOLV-1848-TIP3-OH2-OT SOLV-1848-TIP3-H2-HT + 2641 142 5977 5976 5978 # SOLV-1849-TIP3-H1-HT SOLV-1849-TIP3-OH2-OT SOLV-1849-TIP3-H2-HT + 2642 142 5980 5979 5981 # SOLV-1850-TIP3-H1-HT SOLV-1850-TIP3-OH2-OT SOLV-1850-TIP3-H2-HT + 2643 142 5983 5982 5984 # SOLV-1851-TIP3-H1-HT SOLV-1851-TIP3-OH2-OT SOLV-1851-TIP3-H2-HT + 2644 142 5986 5985 5987 # SOLV-1852-TIP3-H1-HT SOLV-1852-TIP3-OH2-OT SOLV-1852-TIP3-H2-HT + 2645 142 5989 5988 5990 # SOLV-1853-TIP3-H1-HT SOLV-1853-TIP3-OH2-OT SOLV-1853-TIP3-H2-HT + 2646 142 5992 5991 5993 # SOLV-1854-TIP3-H1-HT SOLV-1854-TIP3-OH2-OT SOLV-1854-TIP3-H2-HT + 2647 142 5995 5994 5996 # SOLV-1855-TIP3-H1-HT SOLV-1855-TIP3-OH2-OT SOLV-1855-TIP3-H2-HT + 2648 142 5998 5997 5999 # SOLV-1856-TIP3-H1-HT SOLV-1856-TIP3-OH2-OT SOLV-1856-TIP3-H2-HT + 2649 142 6001 6000 6002 # SOLV-1857-TIP3-H1-HT SOLV-1857-TIP3-OH2-OT SOLV-1857-TIP3-H2-HT + 2650 142 6004 6003 6005 # SOLV-1858-TIP3-H1-HT SOLV-1858-TIP3-OH2-OT SOLV-1858-TIP3-H2-HT + 2651 142 6007 6006 6008 # SOLV-1859-TIP3-H1-HT SOLV-1859-TIP3-OH2-OT SOLV-1859-TIP3-H2-HT + 2652 142 6010 6009 6011 # SOLV-1860-TIP3-H1-HT SOLV-1860-TIP3-OH2-OT SOLV-1860-TIP3-H2-HT + 2653 142 6013 6012 6014 # SOLV-1861-TIP3-H1-HT SOLV-1861-TIP3-OH2-OT SOLV-1861-TIP3-H2-HT + 2654 142 6016 6015 6017 # SOLV-1862-TIP3-H1-HT SOLV-1862-TIP3-OH2-OT SOLV-1862-TIP3-H2-HT + 2655 142 6019 6018 6020 # SOLV-1863-TIP3-H1-HT SOLV-1863-TIP3-OH2-OT SOLV-1863-TIP3-H2-HT + 2656 142 6022 6021 6023 # SOLV-1864-TIP3-H1-HT SOLV-1864-TIP3-OH2-OT SOLV-1864-TIP3-H2-HT + 2657 142 6025 6024 6026 # SOLV-1865-TIP3-H1-HT SOLV-1865-TIP3-OH2-OT SOLV-1865-TIP3-H2-HT + 2658 142 6028 6027 6029 # SOLV-1866-TIP3-H1-HT SOLV-1866-TIP3-OH2-OT SOLV-1866-TIP3-H2-HT + 2659 142 6031 6030 6032 # SOLV-1867-TIP3-H1-HT SOLV-1867-TIP3-OH2-OT SOLV-1867-TIP3-H2-HT + 2660 142 6034 6033 6035 # SOLV-1868-TIP3-H1-HT SOLV-1868-TIP3-OH2-OT SOLV-1868-TIP3-H2-HT + 2661 142 6037 6036 6038 # SOLV-1869-TIP3-H1-HT SOLV-1869-TIP3-OH2-OT SOLV-1869-TIP3-H2-HT + 2662 142 6040 6039 6041 # SOLV-1870-TIP3-H1-HT SOLV-1870-TIP3-OH2-OT SOLV-1870-TIP3-H2-HT + 2663 142 6043 6042 6044 # SOLV-1871-TIP3-H1-HT SOLV-1871-TIP3-OH2-OT SOLV-1871-TIP3-H2-HT + 2664 142 6046 6045 6047 # SOLV-1872-TIP3-H1-HT SOLV-1872-TIP3-OH2-OT SOLV-1872-TIP3-H2-HT + 2665 142 6049 6048 6050 # SOLV-1873-TIP3-H1-HT SOLV-1873-TIP3-OH2-OT SOLV-1873-TIP3-H2-HT + 2666 142 6052 6051 6053 # SOLV-1874-TIP3-H1-HT SOLV-1874-TIP3-OH2-OT SOLV-1874-TIP3-H2-HT + 2667 142 6055 6054 6056 # SOLV-1875-TIP3-H1-HT SOLV-1875-TIP3-OH2-OT SOLV-1875-TIP3-H2-HT + 2668 142 6058 6057 6059 # SOLV-1876-TIP3-H1-HT SOLV-1876-TIP3-OH2-OT SOLV-1876-TIP3-H2-HT + 2669 142 6061 6060 6062 # SOLV-1877-TIP3-H1-HT SOLV-1877-TIP3-OH2-OT SOLV-1877-TIP3-H2-HT + 2670 142 6064 6063 6065 # SOLV-1878-TIP3-H1-HT SOLV-1878-TIP3-OH2-OT SOLV-1878-TIP3-H2-HT + 2671 142 6067 6066 6068 # SOLV-1879-TIP3-H1-HT SOLV-1879-TIP3-OH2-OT SOLV-1879-TIP3-H2-HT + 2672 142 6070 6069 6071 # SOLV-1880-TIP3-H1-HT SOLV-1880-TIP3-OH2-OT SOLV-1880-TIP3-H2-HT + 2673 142 6073 6072 6074 # SOLV-1881-TIP3-H1-HT SOLV-1881-TIP3-OH2-OT SOLV-1881-TIP3-H2-HT + 2674 142 6076 6075 6077 # SOLV-1882-TIP3-H1-HT SOLV-1882-TIP3-OH2-OT SOLV-1882-TIP3-H2-HT + 2675 142 6079 6078 6080 # SOLV-1883-TIP3-H1-HT SOLV-1883-TIP3-OH2-OT SOLV-1883-TIP3-H2-HT + 2676 142 6082 6081 6083 # SOLV-1884-TIP3-H1-HT SOLV-1884-TIP3-OH2-OT SOLV-1884-TIP3-H2-HT + 2677 142 6085 6084 6086 # SOLV-1885-TIP3-H1-HT SOLV-1885-TIP3-OH2-OT SOLV-1885-TIP3-H2-HT + 2678 142 6088 6087 6089 # SOLV-1886-TIP3-H1-HT SOLV-1886-TIP3-OH2-OT SOLV-1886-TIP3-H2-HT + 2679 142 6091 6090 6092 # SOLV-1887-TIP3-H1-HT SOLV-1887-TIP3-OH2-OT SOLV-1887-TIP3-H2-HT + 2680 142 6094 6093 6095 # SOLV-1888-TIP3-H1-HT SOLV-1888-TIP3-OH2-OT SOLV-1888-TIP3-H2-HT + 2681 142 6097 6096 6098 # SOLV-1889-TIP3-H1-HT SOLV-1889-TIP3-OH2-OT SOLV-1889-TIP3-H2-HT + 2682 142 6100 6099 6101 # SOLV-1890-TIP3-H1-HT SOLV-1890-TIP3-OH2-OT SOLV-1890-TIP3-H2-HT + 2683 142 6103 6102 6104 # SOLV-1891-TIP3-H1-HT SOLV-1891-TIP3-OH2-OT SOLV-1891-TIP3-H2-HT + 2684 142 6106 6105 6107 # SOLV-1892-TIP3-H1-HT SOLV-1892-TIP3-OH2-OT SOLV-1892-TIP3-H2-HT + 2685 142 6109 6108 6110 # SOLV-1893-TIP3-H1-HT SOLV-1893-TIP3-OH2-OT SOLV-1893-TIP3-H2-HT + 2686 142 6112 6111 6113 # SOLV-1894-TIP3-H1-HT SOLV-1894-TIP3-OH2-OT SOLV-1894-TIP3-H2-HT + 2687 142 6115 6114 6116 # SOLV-1895-TIP3-H1-HT SOLV-1895-TIP3-OH2-OT SOLV-1895-TIP3-H2-HT + 2688 142 6118 6117 6119 # SOLV-1896-TIP3-H1-HT SOLV-1896-TIP3-OH2-OT SOLV-1896-TIP3-H2-HT + 2689 142 6121 6120 6122 # SOLV-1897-TIP3-H1-HT SOLV-1897-TIP3-OH2-OT SOLV-1897-TIP3-H2-HT + 2690 142 6124 6123 6125 # SOLV-1898-TIP3-H1-HT SOLV-1898-TIP3-OH2-OT SOLV-1898-TIP3-H2-HT + 2691 142 6127 6126 6128 # SOLV-1899-TIP3-H1-HT SOLV-1899-TIP3-OH2-OT SOLV-1899-TIP3-H2-HT + 2692 142 6130 6129 6131 # SOLV-1900-TIP3-H1-HT SOLV-1900-TIP3-OH2-OT SOLV-1900-TIP3-H2-HT + 2693 142 6133 6132 6134 # SOLV-1901-TIP3-H1-HT SOLV-1901-TIP3-OH2-OT SOLV-1901-TIP3-H2-HT + 2694 142 6136 6135 6137 # SOLV-1902-TIP3-H1-HT SOLV-1902-TIP3-OH2-OT SOLV-1902-TIP3-H2-HT + 2695 142 6139 6138 6140 # SOLV-1903-TIP3-H1-HT SOLV-1903-TIP3-OH2-OT SOLV-1903-TIP3-H2-HT + 2696 142 6142 6141 6143 # SOLV-1904-TIP3-H1-HT SOLV-1904-TIP3-OH2-OT SOLV-1904-TIP3-H2-HT + 2697 142 6145 6144 6146 # SOLV-1905-TIP3-H1-HT SOLV-1905-TIP3-OH2-OT SOLV-1905-TIP3-H2-HT + 2698 142 6148 6147 6149 # SOLV-1906-TIP3-H1-HT SOLV-1906-TIP3-OH2-OT SOLV-1906-TIP3-H2-HT + 2699 142 6151 6150 6152 # SOLV-1907-TIP3-H1-HT SOLV-1907-TIP3-OH2-OT SOLV-1907-TIP3-H2-HT + 2700 142 6154 6153 6155 # SOLV-1908-TIP3-H1-HT SOLV-1908-TIP3-OH2-OT SOLV-1908-TIP3-H2-HT + 2701 142 6157 6156 6158 # SOLV-1909-TIP3-H1-HT SOLV-1909-TIP3-OH2-OT SOLV-1909-TIP3-H2-HT + 2702 142 6160 6159 6161 # SOLV-1910-TIP3-H1-HT SOLV-1910-TIP3-OH2-OT SOLV-1910-TIP3-H2-HT + 2703 142 6163 6162 6164 # SOLV-1911-TIP3-H1-HT SOLV-1911-TIP3-OH2-OT SOLV-1911-TIP3-H2-HT + 2704 142 6166 6165 6167 # SOLV-1912-TIP3-H1-HT SOLV-1912-TIP3-OH2-OT SOLV-1912-TIP3-H2-HT + 2705 142 6169 6168 6170 # SOLV-1913-TIP3-H1-HT SOLV-1913-TIP3-OH2-OT SOLV-1913-TIP3-H2-HT + 2706 142 6172 6171 6173 # SOLV-1914-TIP3-H1-HT SOLV-1914-TIP3-OH2-OT SOLV-1914-TIP3-H2-HT + 2707 142 6175 6174 6176 # SOLV-1915-TIP3-H1-HT SOLV-1915-TIP3-OH2-OT SOLV-1915-TIP3-H2-HT + 2708 142 6178 6177 6179 # SOLV-1916-TIP3-H1-HT SOLV-1916-TIP3-OH2-OT SOLV-1916-TIP3-H2-HT + 2709 142 6181 6180 6182 # SOLV-1917-TIP3-H1-HT SOLV-1917-TIP3-OH2-OT SOLV-1917-TIP3-H2-HT + 2710 142 6184 6183 6185 # SOLV-1918-TIP3-H1-HT SOLV-1918-TIP3-OH2-OT SOLV-1918-TIP3-H2-HT + 2711 142 6187 6186 6188 # SOLV-1919-TIP3-H1-HT SOLV-1919-TIP3-OH2-OT SOLV-1919-TIP3-H2-HT + 2712 142 6190 6189 6191 # SOLV-1920-TIP3-H1-HT SOLV-1920-TIP3-OH2-OT SOLV-1920-TIP3-H2-HT + 2713 142 6193 6192 6194 # SOLV-1921-TIP3-H1-HT SOLV-1921-TIP3-OH2-OT SOLV-1921-TIP3-H2-HT + 2714 142 6196 6195 6197 # SOLV-1922-TIP3-H1-HT SOLV-1922-TIP3-OH2-OT SOLV-1922-TIP3-H2-HT + 2715 142 6199 6198 6200 # SOLV-1923-TIP3-H1-HT SOLV-1923-TIP3-OH2-OT SOLV-1923-TIP3-H2-HT + 2716 142 6202 6201 6203 # SOLV-1924-TIP3-H1-HT SOLV-1924-TIP3-OH2-OT SOLV-1924-TIP3-H2-HT + 2717 142 6205 6204 6206 # SOLV-1925-TIP3-H1-HT SOLV-1925-TIP3-OH2-OT SOLV-1925-TIP3-H2-HT + 2718 142 6208 6207 6209 # SOLV-1926-TIP3-H1-HT SOLV-1926-TIP3-OH2-OT SOLV-1926-TIP3-H2-HT + 2719 142 6211 6210 6212 # SOLV-1927-TIP3-H1-HT SOLV-1927-TIP3-OH2-OT SOLV-1927-TIP3-H2-HT + 2720 142 6214 6213 6215 # SOLV-1928-TIP3-H1-HT SOLV-1928-TIP3-OH2-OT SOLV-1928-TIP3-H2-HT + 2721 142 6217 6216 6218 # SOLV-1929-TIP3-H1-HT SOLV-1929-TIP3-OH2-OT SOLV-1929-TIP3-H2-HT + 2722 142 6220 6219 6221 # SOLV-1930-TIP3-H1-HT SOLV-1930-TIP3-OH2-OT SOLV-1930-TIP3-H2-HT + 2723 142 6223 6222 6224 # SOLV-1931-TIP3-H1-HT SOLV-1931-TIP3-OH2-OT SOLV-1931-TIP3-H2-HT + 2724 142 6226 6225 6227 # SOLV-1932-TIP3-H1-HT SOLV-1932-TIP3-OH2-OT SOLV-1932-TIP3-H2-HT + 2725 142 6229 6228 6230 # SOLV-1933-TIP3-H1-HT SOLV-1933-TIP3-OH2-OT SOLV-1933-TIP3-H2-HT + 2726 142 6232 6231 6233 # SOLV-1934-TIP3-H1-HT SOLV-1934-TIP3-OH2-OT SOLV-1934-TIP3-H2-HT + 2727 142 6235 6234 6236 # SOLV-1935-TIP3-H1-HT SOLV-1935-TIP3-OH2-OT SOLV-1935-TIP3-H2-HT + 2728 142 6238 6237 6239 # SOLV-1936-TIP3-H1-HT SOLV-1936-TIP3-OH2-OT SOLV-1936-TIP3-H2-HT + 2729 142 6241 6240 6242 # SOLV-1937-TIP3-H1-HT SOLV-1937-TIP3-OH2-OT SOLV-1937-TIP3-H2-HT + 2730 142 6244 6243 6245 # SOLV-1938-TIP3-H1-HT SOLV-1938-TIP3-OH2-OT SOLV-1938-TIP3-H2-HT + 2731 142 6247 6246 6248 # SOLV-1939-TIP3-H1-HT SOLV-1939-TIP3-OH2-OT SOLV-1939-TIP3-H2-HT + 2732 142 6250 6249 6251 # SOLV-1940-TIP3-H1-HT SOLV-1940-TIP3-OH2-OT SOLV-1940-TIP3-H2-HT + 2733 142 6253 6252 6254 # SOLV-1941-TIP3-H1-HT SOLV-1941-TIP3-OH2-OT SOLV-1941-TIP3-H2-HT + 2734 142 6256 6255 6257 # SOLV-1942-TIP3-H1-HT SOLV-1942-TIP3-OH2-OT SOLV-1942-TIP3-H2-HT + 2735 142 6259 6258 6260 # SOLV-1943-TIP3-H1-HT SOLV-1943-TIP3-OH2-OT SOLV-1943-TIP3-H2-HT + 2736 142 6262 6261 6263 # SOLV-1944-TIP3-H1-HT SOLV-1944-TIP3-OH2-OT SOLV-1944-TIP3-H2-HT + 2737 142 6265 6264 6266 # SOLV-1945-TIP3-H1-HT SOLV-1945-TIP3-OH2-OT SOLV-1945-TIP3-H2-HT + 2738 142 6268 6267 6269 # SOLV-1946-TIP3-H1-HT SOLV-1946-TIP3-OH2-OT SOLV-1946-TIP3-H2-HT + 2739 142 6271 6270 6272 # SOLV-1947-TIP3-H1-HT SOLV-1947-TIP3-OH2-OT SOLV-1947-TIP3-H2-HT + 2740 142 6274 6273 6275 # SOLV-1948-TIP3-H1-HT SOLV-1948-TIP3-OH2-OT SOLV-1948-TIP3-H2-HT + 2741 142 6277 6276 6278 # SOLV-1949-TIP3-H1-HT SOLV-1949-TIP3-OH2-OT SOLV-1949-TIP3-H2-HT + 2742 142 6280 6279 6281 # SOLV-1950-TIP3-H1-HT SOLV-1950-TIP3-OH2-OT SOLV-1950-TIP3-H2-HT + 2743 142 6283 6282 6284 # SOLV-1951-TIP3-H1-HT SOLV-1951-TIP3-OH2-OT SOLV-1951-TIP3-H2-HT + 2744 142 6286 6285 6287 # SOLV-1952-TIP3-H1-HT SOLV-1952-TIP3-OH2-OT SOLV-1952-TIP3-H2-HT + 2745 142 6289 6288 6290 # SOLV-1953-TIP3-H1-HT SOLV-1953-TIP3-OH2-OT SOLV-1953-TIP3-H2-HT + 2746 142 6292 6291 6293 # SOLV-1954-TIP3-H1-HT SOLV-1954-TIP3-OH2-OT SOLV-1954-TIP3-H2-HT + 2747 142 6295 6294 6296 # SOLV-1955-TIP3-H1-HT SOLV-1955-TIP3-OH2-OT SOLV-1955-TIP3-H2-HT + 2748 142 6298 6297 6299 # SOLV-1956-TIP3-H1-HT SOLV-1956-TIP3-OH2-OT SOLV-1956-TIP3-H2-HT + 2749 142 6301 6300 6302 # SOLV-1957-TIP3-H1-HT SOLV-1957-TIP3-OH2-OT SOLV-1957-TIP3-H2-HT + 2750 142 6304 6303 6305 # SOLV-1958-TIP3-H1-HT SOLV-1958-TIP3-OH2-OT SOLV-1958-TIP3-H2-HT + 2751 142 6307 6306 6308 # SOLV-1959-TIP3-H1-HT SOLV-1959-TIP3-OH2-OT SOLV-1959-TIP3-H2-HT + 2752 142 6310 6309 6311 # SOLV-1960-TIP3-H1-HT SOLV-1960-TIP3-OH2-OT SOLV-1960-TIP3-H2-HT + 2753 142 6313 6312 6314 # SOLV-1961-TIP3-H1-HT SOLV-1961-TIP3-OH2-OT SOLV-1961-TIP3-H2-HT + 2754 142 6316 6315 6317 # SOLV-1962-TIP3-H1-HT SOLV-1962-TIP3-OH2-OT SOLV-1962-TIP3-H2-HT + 2755 142 6319 6318 6320 # SOLV-1963-TIP3-H1-HT SOLV-1963-TIP3-OH2-OT SOLV-1963-TIP3-H2-HT + 2756 142 6322 6321 6323 # SOLV-1964-TIP3-H1-HT SOLV-1964-TIP3-OH2-OT SOLV-1964-TIP3-H2-HT + 2757 142 6325 6324 6326 # SOLV-1965-TIP3-H1-HT SOLV-1965-TIP3-OH2-OT SOLV-1965-TIP3-H2-HT + 2758 142 6328 6327 6329 # SOLV-1966-TIP3-H1-HT SOLV-1966-TIP3-OH2-OT SOLV-1966-TIP3-H2-HT + 2759 142 6331 6330 6332 # SOLV-1967-TIP3-H1-HT SOLV-1967-TIP3-OH2-OT SOLV-1967-TIP3-H2-HT + 2760 142 6334 6333 6335 # SOLV-1968-TIP3-H1-HT SOLV-1968-TIP3-OH2-OT SOLV-1968-TIP3-H2-HT + 2761 142 6337 6336 6338 # SOLV-1969-TIP3-H1-HT SOLV-1969-TIP3-OH2-OT SOLV-1969-TIP3-H2-HT + 2762 142 6340 6339 6341 # SOLV-1970-TIP3-H1-HT SOLV-1970-TIP3-OH2-OT SOLV-1970-TIP3-H2-HT + 2763 142 6343 6342 6344 # SOLV-1971-TIP3-H1-HT SOLV-1971-TIP3-OH2-OT SOLV-1971-TIP3-H2-HT + 2764 142 6346 6345 6347 # SOLV-1972-TIP3-H1-HT SOLV-1972-TIP3-OH2-OT SOLV-1972-TIP3-H2-HT + 2765 142 6349 6348 6350 # SOLV-1973-TIP3-H1-HT SOLV-1973-TIP3-OH2-OT SOLV-1973-TIP3-H2-HT + 2766 142 6352 6351 6353 # SOLV-1974-TIP3-H1-HT SOLV-1974-TIP3-OH2-OT SOLV-1974-TIP3-H2-HT + 2767 142 6355 6354 6356 # SOLV-1975-TIP3-H1-HT SOLV-1975-TIP3-OH2-OT SOLV-1975-TIP3-H2-HT + 2768 142 6358 6357 6359 # SOLV-1976-TIP3-H1-HT SOLV-1976-TIP3-OH2-OT SOLV-1976-TIP3-H2-HT + 2769 142 6361 6360 6362 # SOLV-1977-TIP3-H1-HT SOLV-1977-TIP3-OH2-OT SOLV-1977-TIP3-H2-HT + 2770 142 6364 6363 6365 # SOLV-1978-TIP3-H1-HT SOLV-1978-TIP3-OH2-OT SOLV-1978-TIP3-H2-HT + 2771 142 6367 6366 6368 # SOLV-1979-TIP3-H1-HT SOLV-1979-TIP3-OH2-OT SOLV-1979-TIP3-H2-HT + 2772 142 6370 6369 6371 # SOLV-1980-TIP3-H1-HT SOLV-1980-TIP3-OH2-OT SOLV-1980-TIP3-H2-HT + 2773 142 6373 6372 6374 # SOLV-1981-TIP3-H1-HT SOLV-1981-TIP3-OH2-OT SOLV-1981-TIP3-H2-HT + 2774 142 6376 6375 6377 # SOLV-1982-TIP3-H1-HT SOLV-1982-TIP3-OH2-OT SOLV-1982-TIP3-H2-HT + 2775 142 6379 6378 6380 # SOLV-1983-TIP3-H1-HT SOLV-1983-TIP3-OH2-OT SOLV-1983-TIP3-H2-HT + 2776 142 6382 6381 6383 # SOLV-1984-TIP3-H1-HT SOLV-1984-TIP3-OH2-OT SOLV-1984-TIP3-H2-HT + 2777 142 6385 6384 6386 # SOLV-1985-TIP3-H1-HT SOLV-1985-TIP3-OH2-OT SOLV-1985-TIP3-H2-HT + 2778 142 6388 6387 6389 # SOLV-1986-TIP3-H1-HT SOLV-1986-TIP3-OH2-OT SOLV-1986-TIP3-H2-HT + 2779 142 6391 6390 6392 # SOLV-1987-TIP3-H1-HT SOLV-1987-TIP3-OH2-OT SOLV-1987-TIP3-H2-HT + 2780 142 6394 6393 6395 # SOLV-1988-TIP3-H1-HT SOLV-1988-TIP3-OH2-OT SOLV-1988-TIP3-H2-HT + 2781 142 6397 6396 6398 # SOLV-1989-TIP3-H1-HT SOLV-1989-TIP3-OH2-OT SOLV-1989-TIP3-H2-HT + 2782 142 6400 6399 6401 # SOLV-1990-TIP3-H1-HT SOLV-1990-TIP3-OH2-OT SOLV-1990-TIP3-H2-HT + 2783 142 6403 6402 6404 # SOLV-1991-TIP3-H1-HT SOLV-1991-TIP3-OH2-OT SOLV-1991-TIP3-H2-HT + 2784 142 6406 6405 6407 # SOLV-1992-TIP3-H1-HT SOLV-1992-TIP3-OH2-OT SOLV-1992-TIP3-H2-HT + 2785 142 6409 6408 6410 # SOLV-1993-TIP3-H1-HT SOLV-1993-TIP3-OH2-OT SOLV-1993-TIP3-H2-HT + 2786 142 6412 6411 6413 # SOLV-1994-TIP3-H1-HT SOLV-1994-TIP3-OH2-OT SOLV-1994-TIP3-H2-HT + 2787 142 6415 6414 6416 # SOLV-1995-TIP3-H1-HT SOLV-1995-TIP3-OH2-OT SOLV-1995-TIP3-H2-HT + 2788 142 6418 6417 6419 # SOLV-1996-TIP3-H1-HT SOLV-1996-TIP3-OH2-OT SOLV-1996-TIP3-H2-HT + 2789 142 6421 6420 6422 # SOLV-1997-TIP3-H1-HT SOLV-1997-TIP3-OH2-OT SOLV-1997-TIP3-H2-HT + 2790 142 6424 6423 6425 # SOLV-1998-TIP3-H1-HT SOLV-1998-TIP3-OH2-OT SOLV-1998-TIP3-H2-HT + 2791 142 6427 6426 6428 # SOLV-1999-TIP3-H1-HT SOLV-1999-TIP3-OH2-OT SOLV-1999-TIP3-H2-HT + 2792 142 6430 6429 6431 # SOLV-2000-TIP3-H1-HT SOLV-2000-TIP3-OH2-OT SOLV-2000-TIP3-H2-HT + 2793 142 6433 6432 6434 # SOLV-2001-TIP3-H1-HT SOLV-2001-TIP3-OH2-OT SOLV-2001-TIP3-H2-HT + 2794 142 6436 6435 6437 # SOLV-2002-TIP3-H1-HT SOLV-2002-TIP3-OH2-OT SOLV-2002-TIP3-H2-HT + 2795 142 6439 6438 6440 # SOLV-2003-TIP3-H1-HT SOLV-2003-TIP3-OH2-OT SOLV-2003-TIP3-H2-HT + 2796 142 6442 6441 6443 # SOLV-2004-TIP3-H1-HT SOLV-2004-TIP3-OH2-OT SOLV-2004-TIP3-H2-HT + 2797 142 6445 6444 6446 # SOLV-2005-TIP3-H1-HT SOLV-2005-TIP3-OH2-OT SOLV-2005-TIP3-H2-HT + 2798 142 6448 6447 6449 # SOLV-2006-TIP3-H1-HT SOLV-2006-TIP3-OH2-OT SOLV-2006-TIP3-H2-HT + 2799 142 6451 6450 6452 # SOLV-2007-TIP3-H1-HT SOLV-2007-TIP3-OH2-OT SOLV-2007-TIP3-H2-HT + 2800 142 6454 6453 6455 # SOLV-2008-TIP3-H1-HT SOLV-2008-TIP3-OH2-OT SOLV-2008-TIP3-H2-HT + 2801 142 6457 6456 6458 # SOLV-2009-TIP3-H1-HT SOLV-2009-TIP3-OH2-OT SOLV-2009-TIP3-H2-HT + 2802 142 6460 6459 6461 # SOLV-2010-TIP3-H1-HT SOLV-2010-TIP3-OH2-OT SOLV-2010-TIP3-H2-HT + 2803 142 6463 6462 6464 # SOLV-2011-TIP3-H1-HT SOLV-2011-TIP3-OH2-OT SOLV-2011-TIP3-H2-HT + 2804 142 6466 6465 6467 # SOLV-2012-TIP3-H1-HT SOLV-2012-TIP3-OH2-OT SOLV-2012-TIP3-H2-HT + 2805 142 6469 6468 6470 # SOLV-2013-TIP3-H1-HT SOLV-2013-TIP3-OH2-OT SOLV-2013-TIP3-H2-HT + 2806 142 6472 6471 6473 # SOLV-2014-TIP3-H1-HT SOLV-2014-TIP3-OH2-OT SOLV-2014-TIP3-H2-HT + 2807 142 6475 6474 6476 # SOLV-2015-TIP3-H1-HT SOLV-2015-TIP3-OH2-OT SOLV-2015-TIP3-H2-HT + 2808 142 6478 6477 6479 # SOLV-2016-TIP3-H1-HT SOLV-2016-TIP3-OH2-OT SOLV-2016-TIP3-H2-HT + 2809 142 6481 6480 6482 # SOLV-2017-TIP3-H1-HT SOLV-2017-TIP3-OH2-OT SOLV-2017-TIP3-H2-HT + 2810 142 6484 6483 6485 # SOLV-2018-TIP3-H1-HT SOLV-2018-TIP3-OH2-OT SOLV-2018-TIP3-H2-HT + 2811 142 6487 6486 6488 # SOLV-2019-TIP3-H1-HT SOLV-2019-TIP3-OH2-OT SOLV-2019-TIP3-H2-HT + 2812 142 6490 6489 6491 # SOLV-2020-TIP3-H1-HT SOLV-2020-TIP3-OH2-OT SOLV-2020-TIP3-H2-HT + 2813 142 6493 6492 6494 # SOLV-2021-TIP3-H1-HT SOLV-2021-TIP3-OH2-OT SOLV-2021-TIP3-H2-HT + 2814 142 6496 6495 6497 # SOLV-2022-TIP3-H1-HT SOLV-2022-TIP3-OH2-OT SOLV-2022-TIP3-H2-HT + 2815 142 6499 6498 6500 # SOLV-2023-TIP3-H1-HT SOLV-2023-TIP3-OH2-OT SOLV-2023-TIP3-H2-HT + 2816 142 6502 6501 6503 # SOLV-2024-TIP3-H1-HT SOLV-2024-TIP3-OH2-OT SOLV-2024-TIP3-H2-HT + 2817 142 6505 6504 6506 # SOLV-2025-TIP3-H1-HT SOLV-2025-TIP3-OH2-OT SOLV-2025-TIP3-H2-HT + 2818 142 6508 6507 6509 # SOLV-2026-TIP3-H1-HT SOLV-2026-TIP3-OH2-OT SOLV-2026-TIP3-H2-HT + 2819 142 6511 6510 6512 # SOLV-2027-TIP3-H1-HT SOLV-2027-TIP3-OH2-OT SOLV-2027-TIP3-H2-HT + 2820 142 6514 6513 6515 # SOLV-2028-TIP3-H1-HT SOLV-2028-TIP3-OH2-OT SOLV-2028-TIP3-H2-HT + 2821 142 6517 6516 6518 # SOLV-2029-TIP3-H1-HT SOLV-2029-TIP3-OH2-OT SOLV-2029-TIP3-H2-HT + 2822 142 6520 6519 6521 # SOLV-2030-TIP3-H1-HT SOLV-2030-TIP3-OH2-OT SOLV-2030-TIP3-H2-HT + 2823 142 6523 6522 6524 # SOLV-2031-TIP3-H1-HT SOLV-2031-TIP3-OH2-OT SOLV-2031-TIP3-H2-HT + 2824 142 6526 6525 6527 # SOLV-2032-TIP3-H1-HT SOLV-2032-TIP3-OH2-OT SOLV-2032-TIP3-H2-HT + 2825 142 6529 6528 6530 # SOLV-2033-TIP3-H1-HT SOLV-2033-TIP3-OH2-OT SOLV-2033-TIP3-H2-HT + 2826 142 6532 6531 6533 # SOLV-2034-TIP3-H1-HT SOLV-2034-TIP3-OH2-OT SOLV-2034-TIP3-H2-HT + 2827 142 6535 6534 6536 # SOLV-2035-TIP3-H1-HT SOLV-2035-TIP3-OH2-OT SOLV-2035-TIP3-H2-HT + 2828 142 6538 6537 6539 # SOLV-2036-TIP3-H1-HT SOLV-2036-TIP3-OH2-OT SOLV-2036-TIP3-H2-HT + 2829 142 6541 6540 6542 # SOLV-2037-TIP3-H1-HT SOLV-2037-TIP3-OH2-OT SOLV-2037-TIP3-H2-HT + 2830 142 6544 6543 6545 # SOLV-2038-TIP3-H1-HT SOLV-2038-TIP3-OH2-OT SOLV-2038-TIP3-H2-HT + 2831 142 6547 6546 6548 # SOLV-2039-TIP3-H1-HT SOLV-2039-TIP3-OH2-OT SOLV-2039-TIP3-H2-HT + 2832 142 6550 6549 6551 # SOLV-2040-TIP3-H1-HT SOLV-2040-TIP3-OH2-OT SOLV-2040-TIP3-H2-HT + 2833 142 6553 6552 6554 # SOLV-2041-TIP3-H1-HT SOLV-2041-TIP3-OH2-OT SOLV-2041-TIP3-H2-HT + 2834 142 6556 6555 6557 # SOLV-2042-TIP3-H1-HT SOLV-2042-TIP3-OH2-OT SOLV-2042-TIP3-H2-HT + 2835 142 6559 6558 6560 # SOLV-2043-TIP3-H1-HT SOLV-2043-TIP3-OH2-OT SOLV-2043-TIP3-H2-HT + 2836 142 6562 6561 6563 # SOLV-2044-TIP3-H1-HT SOLV-2044-TIP3-OH2-OT SOLV-2044-TIP3-H2-HT + 2837 142 6565 6564 6566 # SOLV-2045-TIP3-H1-HT SOLV-2045-TIP3-OH2-OT SOLV-2045-TIP3-H2-HT + 2838 142 6568 6567 6569 # SOLV-2046-TIP3-H1-HT SOLV-2046-TIP3-OH2-OT SOLV-2046-TIP3-H2-HT + 2839 142 6571 6570 6572 # SOLV-2047-TIP3-H1-HT SOLV-2047-TIP3-OH2-OT SOLV-2047-TIP3-H2-HT + 2840 142 6574 6573 6575 # SOLV-2048-TIP3-H1-HT SOLV-2048-TIP3-OH2-OT SOLV-2048-TIP3-H2-HT + 2841 142 6577 6576 6578 # SOLV-2049-TIP3-H1-HT SOLV-2049-TIP3-OH2-OT SOLV-2049-TIP3-H2-HT + 2842 142 6580 6579 6581 # SOLV-2050-TIP3-H1-HT SOLV-2050-TIP3-OH2-OT SOLV-2050-TIP3-H2-HT + 2843 142 6583 6582 6584 # SOLV-2051-TIP3-H1-HT SOLV-2051-TIP3-OH2-OT SOLV-2051-TIP3-H2-HT + 2844 142 6586 6585 6587 # SOLV-2052-TIP3-H1-HT SOLV-2052-TIP3-OH2-OT SOLV-2052-TIP3-H2-HT + 2845 142 6589 6588 6590 # SOLV-2053-TIP3-H1-HT SOLV-2053-TIP3-OH2-OT SOLV-2053-TIP3-H2-HT + 2846 142 6592 6591 6593 # SOLV-2054-TIP3-H1-HT SOLV-2054-TIP3-OH2-OT SOLV-2054-TIP3-H2-HT + 2847 142 6595 6594 6596 # SOLV-2055-TIP3-H1-HT SOLV-2055-TIP3-OH2-OT SOLV-2055-TIP3-H2-HT + 2848 142 6598 6597 6599 # SOLV-2056-TIP3-H1-HT SOLV-2056-TIP3-OH2-OT SOLV-2056-TIP3-H2-HT + 2849 142 6601 6600 6602 # SOLV-2057-TIP3-H1-HT SOLV-2057-TIP3-OH2-OT SOLV-2057-TIP3-H2-HT + 2850 142 6604 6603 6605 # SOLV-2058-TIP3-H1-HT SOLV-2058-TIP3-OH2-OT SOLV-2058-TIP3-H2-HT + 2851 142 6607 6606 6608 # SOLV-2059-TIP3-H1-HT SOLV-2059-TIP3-OH2-OT SOLV-2059-TIP3-H2-HT + 2852 142 6610 6609 6611 # SOLV-2060-TIP3-H1-HT SOLV-2060-TIP3-OH2-OT SOLV-2060-TIP3-H2-HT + 2853 142 6613 6612 6614 # SOLV-2061-TIP3-H1-HT SOLV-2061-TIP3-OH2-OT SOLV-2061-TIP3-H2-HT + 2854 142 6616 6615 6617 # SOLV-2062-TIP3-H1-HT SOLV-2062-TIP3-OH2-OT SOLV-2062-TIP3-H2-HT + 2855 142 6619 6618 6620 # SOLV-2063-TIP3-H1-HT SOLV-2063-TIP3-OH2-OT SOLV-2063-TIP3-H2-HT + 2856 142 6622 6621 6623 # SOLV-2064-TIP3-H1-HT SOLV-2064-TIP3-OH2-OT SOLV-2064-TIP3-H2-HT + 2857 142 6625 6624 6626 # SOLV-2065-TIP3-H1-HT SOLV-2065-TIP3-OH2-OT SOLV-2065-TIP3-H2-HT + 2858 142 6628 6627 6629 # SOLV-2066-TIP3-H1-HT SOLV-2066-TIP3-OH2-OT SOLV-2066-TIP3-H2-HT + 2859 142 6631 6630 6632 # SOLV-2067-TIP3-H1-HT SOLV-2067-TIP3-OH2-OT SOLV-2067-TIP3-H2-HT + 2860 142 6634 6633 6635 # SOLV-2068-TIP3-H1-HT SOLV-2068-TIP3-OH2-OT SOLV-2068-TIP3-H2-HT + 2861 142 6637 6636 6638 # SOLV-2069-TIP3-H1-HT SOLV-2069-TIP3-OH2-OT SOLV-2069-TIP3-H2-HT + 2862 142 6640 6639 6641 # SOLV-2070-TIP3-H1-HT SOLV-2070-TIP3-OH2-OT SOLV-2070-TIP3-H2-HT + 2863 142 6643 6642 6644 # SOLV-2071-TIP3-H1-HT SOLV-2071-TIP3-OH2-OT SOLV-2071-TIP3-H2-HT + 2864 142 6646 6645 6647 # SOLV-2072-TIP3-H1-HT SOLV-2072-TIP3-OH2-OT SOLV-2072-TIP3-H2-HT + 2865 142 6649 6648 6650 # SOLV-2073-TIP3-H1-HT SOLV-2073-TIP3-OH2-OT SOLV-2073-TIP3-H2-HT + 2866 142 6652 6651 6653 # SOLV-2074-TIP3-H1-HT SOLV-2074-TIP3-OH2-OT SOLV-2074-TIP3-H2-HT + 2867 142 6655 6654 6656 # SOLV-2075-TIP3-H1-HT SOLV-2075-TIP3-OH2-OT SOLV-2075-TIP3-H2-HT + 2868 142 6658 6657 6659 # SOLV-2076-TIP3-H1-HT SOLV-2076-TIP3-OH2-OT SOLV-2076-TIP3-H2-HT + 2869 142 6661 6660 6662 # SOLV-2077-TIP3-H1-HT SOLV-2077-TIP3-OH2-OT SOLV-2077-TIP3-H2-HT + 2870 142 6664 6663 6665 # SOLV-2078-TIP3-H1-HT SOLV-2078-TIP3-OH2-OT SOLV-2078-TIP3-H2-HT + 2871 142 6667 6666 6668 # SOLV-2079-TIP3-H1-HT SOLV-2079-TIP3-OH2-OT SOLV-2079-TIP3-H2-HT + 2872 142 6670 6669 6671 # SOLV-2080-TIP3-H1-HT SOLV-2080-TIP3-OH2-OT SOLV-2080-TIP3-H2-HT + 2873 142 6673 6672 6674 # SOLV-2081-TIP3-H1-HT SOLV-2081-TIP3-OH2-OT SOLV-2081-TIP3-H2-HT + 2874 142 6676 6675 6677 # SOLV-2082-TIP3-H1-HT SOLV-2082-TIP3-OH2-OT SOLV-2082-TIP3-H2-HT + 2875 142 6679 6678 6680 # SOLV-2083-TIP3-H1-HT SOLV-2083-TIP3-OH2-OT SOLV-2083-TIP3-H2-HT + 2876 142 6682 6681 6683 # SOLV-2084-TIP3-H1-HT SOLV-2084-TIP3-OH2-OT SOLV-2084-TIP3-H2-HT + 2877 142 6685 6684 6686 # SOLV-2085-TIP3-H1-HT SOLV-2085-TIP3-OH2-OT SOLV-2085-TIP3-H2-HT + 2878 142 6688 6687 6689 # SOLV-2086-TIP3-H1-HT SOLV-2086-TIP3-OH2-OT SOLV-2086-TIP3-H2-HT + 2879 142 6691 6690 6692 # SOLV-2087-TIP3-H1-HT SOLV-2087-TIP3-OH2-OT SOLV-2087-TIP3-H2-HT + 2880 142 6694 6693 6695 # SOLV-2088-TIP3-H1-HT SOLV-2088-TIP3-OH2-OT SOLV-2088-TIP3-H2-HT + 2881 142 6697 6696 6698 # SOLV-2089-TIP3-H1-HT SOLV-2089-TIP3-OH2-OT SOLV-2089-TIP3-H2-HT + 2882 142 6700 6699 6701 # SOLV-2090-TIP3-H1-HT SOLV-2090-TIP3-OH2-OT SOLV-2090-TIP3-H2-HT + 2883 142 6703 6702 6704 # SOLV-2091-TIP3-H1-HT SOLV-2091-TIP3-OH2-OT SOLV-2091-TIP3-H2-HT + 2884 142 6706 6705 6707 # SOLV-2092-TIP3-H1-HT SOLV-2092-TIP3-OH2-OT SOLV-2092-TIP3-H2-HT + 2885 142 6709 6708 6710 # SOLV-2093-TIP3-H1-HT SOLV-2093-TIP3-OH2-OT SOLV-2093-TIP3-H2-HT + 2886 142 6712 6711 6713 # SOLV-2094-TIP3-H1-HT SOLV-2094-TIP3-OH2-OT SOLV-2094-TIP3-H2-HT + 2887 142 6715 6714 6716 # SOLV-2095-TIP3-H1-HT SOLV-2095-TIP3-OH2-OT SOLV-2095-TIP3-H2-HT + 2888 142 6718 6717 6719 # SOLV-2096-TIP3-H1-HT SOLV-2096-TIP3-OH2-OT SOLV-2096-TIP3-H2-HT + 2889 142 6721 6720 6722 # SOLV-2097-TIP3-H1-HT SOLV-2097-TIP3-OH2-OT SOLV-2097-TIP3-H2-HT + 2890 142 6724 6723 6725 # SOLV-2098-TIP3-H1-HT SOLV-2098-TIP3-OH2-OT SOLV-2098-TIP3-H2-HT + 2891 142 6727 6726 6728 # SOLV-2099-TIP3-H1-HT SOLV-2099-TIP3-OH2-OT SOLV-2099-TIP3-H2-HT + 2892 142 6730 6729 6731 # SOLV-2100-TIP3-H1-HT SOLV-2100-TIP3-OH2-OT SOLV-2100-TIP3-H2-HT + 2893 142 6733 6732 6734 # SOLV-2101-TIP3-H1-HT SOLV-2101-TIP3-OH2-OT SOLV-2101-TIP3-H2-HT + 2894 142 6736 6735 6737 # SOLV-2102-TIP3-H1-HT SOLV-2102-TIP3-OH2-OT SOLV-2102-TIP3-H2-HT + 2895 142 6739 6738 6740 # SOLV-2103-TIP3-H1-HT SOLV-2103-TIP3-OH2-OT SOLV-2103-TIP3-H2-HT + 2896 142 6742 6741 6743 # SOLV-2104-TIP3-H1-HT SOLV-2104-TIP3-OH2-OT SOLV-2104-TIP3-H2-HT + 2897 142 6745 6744 6746 # SOLV-2105-TIP3-H1-HT SOLV-2105-TIP3-OH2-OT SOLV-2105-TIP3-H2-HT + 2898 142 6748 6747 6749 # SOLV-2106-TIP3-H1-HT SOLV-2106-TIP3-OH2-OT SOLV-2106-TIP3-H2-HT + 2899 142 6751 6750 6752 # SOLV-2107-TIP3-H1-HT SOLV-2107-TIP3-OH2-OT SOLV-2107-TIP3-H2-HT + 2900 142 6754 6753 6755 # SOLV-2108-TIP3-H1-HT SOLV-2108-TIP3-OH2-OT SOLV-2108-TIP3-H2-HT + 2901 142 6757 6756 6758 # SOLV-2109-TIP3-H1-HT SOLV-2109-TIP3-OH2-OT SOLV-2109-TIP3-H2-HT + 2902 142 6760 6759 6761 # SOLV-2110-TIP3-H1-HT SOLV-2110-TIP3-OH2-OT SOLV-2110-TIP3-H2-HT + 2903 142 6763 6762 6764 # SOLV-2111-TIP3-H1-HT SOLV-2111-TIP3-OH2-OT SOLV-2111-TIP3-H2-HT + 2904 142 6766 6765 6767 # SOLV-2112-TIP3-H1-HT SOLV-2112-TIP3-OH2-OT SOLV-2112-TIP3-H2-HT + 2905 142 6769 6768 6770 # SOLV-2113-TIP3-H1-HT SOLV-2113-TIP3-OH2-OT SOLV-2113-TIP3-H2-HT + 2906 142 6772 6771 6773 # SOLV-2114-TIP3-H1-HT SOLV-2114-TIP3-OH2-OT SOLV-2114-TIP3-H2-HT + 2907 142 6775 6774 6776 # SOLV-2115-TIP3-H1-HT SOLV-2115-TIP3-OH2-OT SOLV-2115-TIP3-H2-HT + 2908 142 6778 6777 6779 # SOLV-2116-TIP3-H1-HT SOLV-2116-TIP3-OH2-OT SOLV-2116-TIP3-H2-HT + 2909 142 6781 6780 6782 # SOLV-2117-TIP3-H1-HT SOLV-2117-TIP3-OH2-OT SOLV-2117-TIP3-H2-HT + 2910 142 6784 6783 6785 # SOLV-2118-TIP3-H1-HT SOLV-2118-TIP3-OH2-OT SOLV-2118-TIP3-H2-HT + 2911 142 6787 6786 6788 # SOLV-2119-TIP3-H1-HT SOLV-2119-TIP3-OH2-OT SOLV-2119-TIP3-H2-HT + 2912 142 6790 6789 6791 # SOLV-2120-TIP3-H1-HT SOLV-2120-TIP3-OH2-OT SOLV-2120-TIP3-H2-HT + 2913 142 6793 6792 6794 # SOLV-2121-TIP3-H1-HT SOLV-2121-TIP3-OH2-OT SOLV-2121-TIP3-H2-HT + 2914 142 6796 6795 6797 # SOLV-2122-TIP3-H1-HT SOLV-2122-TIP3-OH2-OT SOLV-2122-TIP3-H2-HT + 2915 142 6799 6798 6800 # SOLV-2123-TIP3-H1-HT SOLV-2123-TIP3-OH2-OT SOLV-2123-TIP3-H2-HT + 2916 142 6802 6801 6803 # SOLV-2124-TIP3-H1-HT SOLV-2124-TIP3-OH2-OT SOLV-2124-TIP3-H2-HT + 2917 142 6805 6804 6806 # SOLV-2125-TIP3-H1-HT SOLV-2125-TIP3-OH2-OT SOLV-2125-TIP3-H2-HT + 2918 142 6808 6807 6809 # SOLV-2126-TIP3-H1-HT SOLV-2126-TIP3-OH2-OT SOLV-2126-TIP3-H2-HT + 2919 142 6811 6810 6812 # SOLV-2127-TIP3-H1-HT SOLV-2127-TIP3-OH2-OT SOLV-2127-TIP3-H2-HT + 2920 142 6814 6813 6815 # SOLV-2128-TIP3-H1-HT SOLV-2128-TIP3-OH2-OT SOLV-2128-TIP3-H2-HT + 2921 142 6817 6816 6818 # SOLV-2129-TIP3-H1-HT SOLV-2129-TIP3-OH2-OT SOLV-2129-TIP3-H2-HT + 2922 142 6820 6819 6821 # SOLV-2130-TIP3-H1-HT SOLV-2130-TIP3-OH2-OT SOLV-2130-TIP3-H2-HT + 2923 142 6823 6822 6824 # SOLV-2131-TIP3-H1-HT SOLV-2131-TIP3-OH2-OT SOLV-2131-TIP3-H2-HT + 2924 142 6826 6825 6827 # SOLV-2132-TIP3-H1-HT SOLV-2132-TIP3-OH2-OT SOLV-2132-TIP3-H2-HT + 2925 142 6829 6828 6830 # SOLV-2133-TIP3-H1-HT SOLV-2133-TIP3-OH2-OT SOLV-2133-TIP3-H2-HT + 2926 142 6832 6831 6833 # SOLV-2134-TIP3-H1-HT SOLV-2134-TIP3-OH2-OT SOLV-2134-TIP3-H2-HT + 2927 142 6835 6834 6836 # SOLV-2135-TIP3-H1-HT SOLV-2135-TIP3-OH2-OT SOLV-2135-TIP3-H2-HT + 2928 142 6838 6837 6839 # SOLV-2136-TIP3-H1-HT SOLV-2136-TIP3-OH2-OT SOLV-2136-TIP3-H2-HT + 2929 142 6841 6840 6842 # SOLV-2137-TIP3-H1-HT SOLV-2137-TIP3-OH2-OT SOLV-2137-TIP3-H2-HT + 2930 142 6844 6843 6845 # SOLV-2138-TIP3-H1-HT SOLV-2138-TIP3-OH2-OT SOLV-2138-TIP3-H2-HT + 2931 142 6847 6846 6848 # SOLV-2139-TIP3-H1-HT SOLV-2139-TIP3-OH2-OT SOLV-2139-TIP3-H2-HT + 2932 142 6850 6849 6851 # SOLV-2140-TIP3-H1-HT SOLV-2140-TIP3-OH2-OT SOLV-2140-TIP3-H2-HT + 2933 142 6853 6852 6854 # SOLV-2141-TIP3-H1-HT SOLV-2141-TIP3-OH2-OT SOLV-2141-TIP3-H2-HT + 2934 142 6856 6855 6857 # SOLV-2142-TIP3-H1-HT SOLV-2142-TIP3-OH2-OT SOLV-2142-TIP3-H2-HT + 2935 142 6859 6858 6860 # SOLV-2143-TIP3-H1-HT SOLV-2143-TIP3-OH2-OT SOLV-2143-TIP3-H2-HT + 2936 142 6862 6861 6863 # SOLV-2144-TIP3-H1-HT SOLV-2144-TIP3-OH2-OT SOLV-2144-TIP3-H2-HT + 2937 142 6865 6864 6866 # SOLV-2145-TIP3-H1-HT SOLV-2145-TIP3-OH2-OT SOLV-2145-TIP3-H2-HT + 2938 142 6868 6867 6869 # SOLV-2146-TIP3-H1-HT SOLV-2146-TIP3-OH2-OT SOLV-2146-TIP3-H2-HT + 2939 142 6871 6870 6872 # SOLV-2147-TIP3-H1-HT SOLV-2147-TIP3-OH2-OT SOLV-2147-TIP3-H2-HT + 2940 142 6874 6873 6875 # SOLV-2148-TIP3-H1-HT SOLV-2148-TIP3-OH2-OT SOLV-2148-TIP3-H2-HT + 2941 142 6877 6876 6878 # SOLV-2149-TIP3-H1-HT SOLV-2149-TIP3-OH2-OT SOLV-2149-TIP3-H2-HT + 2942 142 6880 6879 6881 # SOLV-2150-TIP3-H1-HT SOLV-2150-TIP3-OH2-OT SOLV-2150-TIP3-H2-HT + 2943 142 6883 6882 6884 # SOLV-2151-TIP3-H1-HT SOLV-2151-TIP3-OH2-OT SOLV-2151-TIP3-H2-HT + 2944 142 6886 6885 6887 # SOLV-2152-TIP3-H1-HT SOLV-2152-TIP3-OH2-OT SOLV-2152-TIP3-H2-HT + 2945 142 6889 6888 6890 # SOLV-2153-TIP3-H1-HT SOLV-2153-TIP3-OH2-OT SOLV-2153-TIP3-H2-HT + 2946 142 6892 6891 6893 # SOLV-2154-TIP3-H1-HT SOLV-2154-TIP3-OH2-OT SOLV-2154-TIP3-H2-HT + 2947 142 6895 6894 6896 # SOLV-2155-TIP3-H1-HT SOLV-2155-TIP3-OH2-OT SOLV-2155-TIP3-H2-HT + 2948 142 6898 6897 6899 # SOLV-2156-TIP3-H1-HT SOLV-2156-TIP3-OH2-OT SOLV-2156-TIP3-H2-HT + 2949 142 6901 6900 6902 # SOLV-2157-TIP3-H1-HT SOLV-2157-TIP3-OH2-OT SOLV-2157-TIP3-H2-HT + 2950 142 6904 6903 6905 # SOLV-2158-TIP3-H1-HT SOLV-2158-TIP3-OH2-OT SOLV-2158-TIP3-H2-HT + 2951 142 6907 6906 6908 # SOLV-2159-TIP3-H1-HT SOLV-2159-TIP3-OH2-OT SOLV-2159-TIP3-H2-HT + 2952 142 6910 6909 6911 # SOLV-2160-TIP3-H1-HT SOLV-2160-TIP3-OH2-OT SOLV-2160-TIP3-H2-HT + 2953 142 6913 6912 6914 # SOLV-2161-TIP3-H1-HT SOLV-2161-TIP3-OH2-OT SOLV-2161-TIP3-H2-HT + 2954 142 6916 6915 6917 # SOLV-2162-TIP3-H1-HT SOLV-2162-TIP3-OH2-OT SOLV-2162-TIP3-H2-HT + 2955 142 6919 6918 6920 # SOLV-2163-TIP3-H1-HT SOLV-2163-TIP3-OH2-OT SOLV-2163-TIP3-H2-HT + 2956 142 6922 6921 6923 # SOLV-2164-TIP3-H1-HT SOLV-2164-TIP3-OH2-OT SOLV-2164-TIP3-H2-HT + 2957 142 6925 6924 6926 # SOLV-2165-TIP3-H1-HT SOLV-2165-TIP3-OH2-OT SOLV-2165-TIP3-H2-HT + 2958 142 6928 6927 6929 # SOLV-2166-TIP3-H1-HT SOLV-2166-TIP3-OH2-OT SOLV-2166-TIP3-H2-HT + 2959 142 6931 6930 6932 # SOLV-2167-TIP3-H1-HT SOLV-2167-TIP3-OH2-OT SOLV-2167-TIP3-H2-HT + 2960 142 6934 6933 6935 # SOLV-2168-TIP3-H1-HT SOLV-2168-TIP3-OH2-OT SOLV-2168-TIP3-H2-HT + 2961 142 6937 6936 6938 # SOLV-2169-TIP3-H1-HT SOLV-2169-TIP3-OH2-OT SOLV-2169-TIP3-H2-HT + 2962 142 6940 6939 6941 # SOLV-2170-TIP3-H1-HT SOLV-2170-TIP3-OH2-OT SOLV-2170-TIP3-H2-HT + 2963 142 6943 6942 6944 # SOLV-2171-TIP3-H1-HT SOLV-2171-TIP3-OH2-OT SOLV-2171-TIP3-H2-HT + 2964 142 6946 6945 6947 # SOLV-2172-TIP3-H1-HT SOLV-2172-TIP3-OH2-OT SOLV-2172-TIP3-H2-HT + 2965 142 6949 6948 6950 # SOLV-2173-TIP3-H1-HT SOLV-2173-TIP3-OH2-OT SOLV-2173-TIP3-H2-HT + 2966 142 6952 6951 6953 # SOLV-2174-TIP3-H1-HT SOLV-2174-TIP3-OH2-OT SOLV-2174-TIP3-H2-HT + 2967 142 6955 6954 6956 # SOLV-2175-TIP3-H1-HT SOLV-2175-TIP3-OH2-OT SOLV-2175-TIP3-H2-HT + 2968 142 6958 6957 6959 # SOLV-2176-TIP3-H1-HT SOLV-2176-TIP3-OH2-OT SOLV-2176-TIP3-H2-HT + 2969 142 6961 6960 6962 # SOLV-2177-TIP3-H1-HT SOLV-2177-TIP3-OH2-OT SOLV-2177-TIP3-H2-HT + 2970 142 6964 6963 6965 # SOLV-2178-TIP3-H1-HT SOLV-2178-TIP3-OH2-OT SOLV-2178-TIP3-H2-HT + 2971 142 6967 6966 6968 # SOLV-2179-TIP3-H1-HT SOLV-2179-TIP3-OH2-OT SOLV-2179-TIP3-H2-HT + 2972 142 6970 6969 6971 # SOLV-2180-TIP3-H1-HT SOLV-2180-TIP3-OH2-OT SOLV-2180-TIP3-H2-HT + 2973 142 6973 6972 6974 # SOLV-2181-TIP3-H1-HT SOLV-2181-TIP3-OH2-OT SOLV-2181-TIP3-H2-HT + 2974 142 6976 6975 6977 # SOLV-2182-TIP3-H1-HT SOLV-2182-TIP3-OH2-OT SOLV-2182-TIP3-H2-HT + 2975 142 6979 6978 6980 # SOLV-2183-TIP3-H1-HT SOLV-2183-TIP3-OH2-OT SOLV-2183-TIP3-H2-HT + 2976 142 6982 6981 6983 # SOLV-2184-TIP3-H1-HT SOLV-2184-TIP3-OH2-OT SOLV-2184-TIP3-H2-HT + 2977 142 6985 6984 6986 # SOLV-2185-TIP3-H1-HT SOLV-2185-TIP3-OH2-OT SOLV-2185-TIP3-H2-HT + 2978 142 6988 6987 6989 # SOLV-2186-TIP3-H1-HT SOLV-2186-TIP3-OH2-OT SOLV-2186-TIP3-H2-HT + 2979 142 6991 6990 6992 # SOLV-2187-TIP3-H1-HT SOLV-2187-TIP3-OH2-OT SOLV-2187-TIP3-H2-HT + 2980 142 6994 6993 6995 # SOLV-2188-TIP3-H1-HT SOLV-2188-TIP3-OH2-OT SOLV-2188-TIP3-H2-HT + 2981 142 6997 6996 6998 # SOLV-2189-TIP3-H1-HT SOLV-2189-TIP3-OH2-OT SOLV-2189-TIP3-H2-HT + 2982 142 7000 6999 7001 # SOLV-2190-TIP3-H1-HT SOLV-2190-TIP3-OH2-OT SOLV-2190-TIP3-H2-HT + 2983 142 7003 7002 7004 # SOLV-2191-TIP3-H1-HT SOLV-2191-TIP3-OH2-OT SOLV-2191-TIP3-H2-HT + 2984 142 7006 7005 7007 # SOLV-2192-TIP3-H1-HT SOLV-2192-TIP3-OH2-OT SOLV-2192-TIP3-H2-HT + 2985 142 7009 7008 7010 # SOLV-2193-TIP3-H1-HT SOLV-2193-TIP3-OH2-OT SOLV-2193-TIP3-H2-HT + 2986 142 7012 7011 7013 # SOLV-2194-TIP3-H1-HT SOLV-2194-TIP3-OH2-OT SOLV-2194-TIP3-H2-HT + 2987 142 7015 7014 7016 # SOLV-2195-TIP3-H1-HT SOLV-2195-TIP3-OH2-OT SOLV-2195-TIP3-H2-HT + 2988 142 7018 7017 7019 # SOLV-2196-TIP3-H1-HT SOLV-2196-TIP3-OH2-OT SOLV-2196-TIP3-H2-HT + 2989 142 7021 7020 7022 # SOLV-2197-TIP3-H1-HT SOLV-2197-TIP3-OH2-OT SOLV-2197-TIP3-H2-HT + 2990 142 7024 7023 7025 # SOLV-2198-TIP3-H1-HT SOLV-2198-TIP3-OH2-OT SOLV-2198-TIP3-H2-HT + 2991 142 7027 7026 7028 # SOLV-2199-TIP3-H1-HT SOLV-2199-TIP3-OH2-OT SOLV-2199-TIP3-H2-HT + 2992 142 7030 7029 7031 # SOLV-2200-TIP3-H1-HT SOLV-2200-TIP3-OH2-OT SOLV-2200-TIP3-H2-HT + 2993 142 7033 7032 7034 # SOLV-2201-TIP3-H1-HT SOLV-2201-TIP3-OH2-OT SOLV-2201-TIP3-H2-HT + 2994 142 7036 7035 7037 # SOLV-2202-TIP3-H1-HT SOLV-2202-TIP3-OH2-OT SOLV-2202-TIP3-H2-HT + 2995 142 7039 7038 7040 # SOLV-2203-TIP3-H1-HT SOLV-2203-TIP3-OH2-OT SOLV-2203-TIP3-H2-HT + 2996 142 7042 7041 7043 # SOLV-2204-TIP3-H1-HT SOLV-2204-TIP3-OH2-OT SOLV-2204-TIP3-H2-HT + 2997 142 7045 7044 7046 # SOLV-2205-TIP3-H1-HT SOLV-2205-TIP3-OH2-OT SOLV-2205-TIP3-H2-HT + 2998 142 7048 7047 7049 # SOLV-2206-TIP3-H1-HT SOLV-2206-TIP3-OH2-OT SOLV-2206-TIP3-H2-HT + 2999 142 7051 7050 7052 # SOLV-2207-TIP3-H1-HT SOLV-2207-TIP3-OH2-OT SOLV-2207-TIP3-H2-HT + 3000 142 7054 7053 7055 # SOLV-2208-TIP3-H1-HT SOLV-2208-TIP3-OH2-OT SOLV-2208-TIP3-H2-HT + 3001 142 7057 7056 7058 # SOLV-2209-TIP3-H1-HT SOLV-2209-TIP3-OH2-OT SOLV-2209-TIP3-H2-HT + 3002 142 7060 7059 7061 # SOLV-2210-TIP3-H1-HT SOLV-2210-TIP3-OH2-OT SOLV-2210-TIP3-H2-HT + 3003 142 7063 7062 7064 # SOLV-2211-TIP3-H1-HT SOLV-2211-TIP3-OH2-OT SOLV-2211-TIP3-H2-HT + 3004 142 7066 7065 7067 # SOLV-2212-TIP3-H1-HT SOLV-2212-TIP3-OH2-OT SOLV-2212-TIP3-H2-HT + 3005 142 7069 7068 7070 # SOLV-2213-TIP3-H1-HT SOLV-2213-TIP3-OH2-OT SOLV-2213-TIP3-H2-HT + 3006 142 7072 7071 7073 # SOLV-2214-TIP3-H1-HT SOLV-2214-TIP3-OH2-OT SOLV-2214-TIP3-H2-HT + 3007 142 7075 7074 7076 # SOLV-2215-TIP3-H1-HT SOLV-2215-TIP3-OH2-OT SOLV-2215-TIP3-H2-HT + 3008 142 7078 7077 7079 # SOLV-2216-TIP3-H1-HT SOLV-2216-TIP3-OH2-OT SOLV-2216-TIP3-H2-HT + 3009 142 7081 7080 7082 # SOLV-2217-TIP3-H1-HT SOLV-2217-TIP3-OH2-OT SOLV-2217-TIP3-H2-HT + 3010 142 7084 7083 7085 # SOLV-2218-TIP3-H1-HT SOLV-2218-TIP3-OH2-OT SOLV-2218-TIP3-H2-HT + 3011 142 7087 7086 7088 # SOLV-2219-TIP3-H1-HT SOLV-2219-TIP3-OH2-OT SOLV-2219-TIP3-H2-HT + 3012 142 7090 7089 7091 # SOLV-2220-TIP3-H1-HT SOLV-2220-TIP3-OH2-OT SOLV-2220-TIP3-H2-HT + 3013 142 7093 7092 7094 # SOLV-2221-TIP3-H1-HT SOLV-2221-TIP3-OH2-OT SOLV-2221-TIP3-H2-HT + 3014 142 7096 7095 7097 # SOLV-2222-TIP3-H1-HT SOLV-2222-TIP3-OH2-OT SOLV-2222-TIP3-H2-HT + 3015 142 7099 7098 7100 # SOLV-2223-TIP3-H1-HT SOLV-2223-TIP3-OH2-OT SOLV-2223-TIP3-H2-HT + 3016 142 7102 7101 7103 # SOLV-2224-TIP3-H1-HT SOLV-2224-TIP3-OH2-OT SOLV-2224-TIP3-H2-HT + 3017 142 7105 7104 7106 # SOLV-2225-TIP3-H1-HT SOLV-2225-TIP3-OH2-OT SOLV-2225-TIP3-H2-HT + 3018 142 7108 7107 7109 # SOLV-2226-TIP3-H1-HT SOLV-2226-TIP3-OH2-OT SOLV-2226-TIP3-H2-HT + 3019 142 7111 7110 7112 # SOLV-2227-TIP3-H1-HT SOLV-2227-TIP3-OH2-OT SOLV-2227-TIP3-H2-HT + 3020 142 7114 7113 7115 # SOLV-2228-TIP3-H1-HT SOLV-2228-TIP3-OH2-OT SOLV-2228-TIP3-H2-HT + 3021 142 7117 7116 7118 # SOLV-2229-TIP3-H1-HT SOLV-2229-TIP3-OH2-OT SOLV-2229-TIP3-H2-HT + 3022 142 7120 7119 7121 # SOLV-2230-TIP3-H1-HT SOLV-2230-TIP3-OH2-OT SOLV-2230-TIP3-H2-HT + 3023 142 7123 7122 7124 # SOLV-2231-TIP3-H1-HT SOLV-2231-TIP3-OH2-OT SOLV-2231-TIP3-H2-HT + 3024 142 7126 7125 7127 # SOLV-2232-TIP3-H1-HT SOLV-2232-TIP3-OH2-OT SOLV-2232-TIP3-H2-HT + 3025 142 7129 7128 7130 # SOLV-2233-TIP3-H1-HT SOLV-2233-TIP3-OH2-OT SOLV-2233-TIP3-H2-HT + 3026 142 7132 7131 7133 # SOLV-2234-TIP3-H1-HT SOLV-2234-TIP3-OH2-OT SOLV-2234-TIP3-H2-HT + 3027 142 7135 7134 7136 # SOLV-2235-TIP3-H1-HT SOLV-2235-TIP3-OH2-OT SOLV-2235-TIP3-H2-HT + 3028 142 7138 7137 7139 # SOLV-2236-TIP3-H1-HT SOLV-2236-TIP3-OH2-OT SOLV-2236-TIP3-H2-HT + 3029 142 7141 7140 7142 # SOLV-2237-TIP3-H1-HT SOLV-2237-TIP3-OH2-OT SOLV-2237-TIP3-H2-HT + 3030 142 7144 7143 7145 # SOLV-2238-TIP3-H1-HT SOLV-2238-TIP3-OH2-OT SOLV-2238-TIP3-H2-HT + 3031 142 7147 7146 7148 # SOLV-2239-TIP3-H1-HT SOLV-2239-TIP3-OH2-OT SOLV-2239-TIP3-H2-HT + 3032 142 7150 7149 7151 # SOLV-2240-TIP3-H1-HT SOLV-2240-TIP3-OH2-OT SOLV-2240-TIP3-H2-HT + 3033 142 7153 7152 7154 # SOLV-2241-TIP3-H1-HT SOLV-2241-TIP3-OH2-OT SOLV-2241-TIP3-H2-HT + 3034 142 7156 7155 7157 # SOLV-2242-TIP3-H1-HT SOLV-2242-TIP3-OH2-OT SOLV-2242-TIP3-H2-HT + 3035 142 7159 7158 7160 # SOLV-2243-TIP3-H1-HT SOLV-2243-TIP3-OH2-OT SOLV-2243-TIP3-H2-HT + 3036 142 7162 7161 7163 # SOLV-2244-TIP3-H1-HT SOLV-2244-TIP3-OH2-OT SOLV-2244-TIP3-H2-HT + 3037 142 7165 7164 7166 # SOLV-2245-TIP3-H1-HT SOLV-2245-TIP3-OH2-OT SOLV-2245-TIP3-H2-HT + 3038 142 7168 7167 7169 # SOLV-2246-TIP3-H1-HT SOLV-2246-TIP3-OH2-OT SOLV-2246-TIP3-H2-HT + 3039 142 7171 7170 7172 # SOLV-2247-TIP3-H1-HT SOLV-2247-TIP3-OH2-OT SOLV-2247-TIP3-H2-HT + 3040 142 7174 7173 7175 # SOLV-2248-TIP3-H1-HT SOLV-2248-TIP3-OH2-OT SOLV-2248-TIP3-H2-HT + 3041 142 7177 7176 7178 # SOLV-2249-TIP3-H1-HT SOLV-2249-TIP3-OH2-OT SOLV-2249-TIP3-H2-HT + 3042 142 7180 7179 7181 # SOLV-2250-TIP3-H1-HT SOLV-2250-TIP3-OH2-OT SOLV-2250-TIP3-H2-HT + 3043 142 7183 7182 7184 # SOLV-2251-TIP3-H1-HT SOLV-2251-TIP3-OH2-OT SOLV-2251-TIP3-H2-HT + 3044 142 7186 7185 7187 # SOLV-2252-TIP3-H1-HT SOLV-2252-TIP3-OH2-OT SOLV-2252-TIP3-H2-HT + 3045 142 7189 7188 7190 # SOLV-2253-TIP3-H1-HT SOLV-2253-TIP3-OH2-OT SOLV-2253-TIP3-H2-HT + 3046 142 7192 7191 7193 # SOLV-2254-TIP3-H1-HT SOLV-2254-TIP3-OH2-OT SOLV-2254-TIP3-H2-HT + 3047 142 7195 7194 7196 # SOLV-2255-TIP3-H1-HT SOLV-2255-TIP3-OH2-OT SOLV-2255-TIP3-H2-HT + 3048 142 7198 7197 7199 # SOLV-2256-TIP3-H1-HT SOLV-2256-TIP3-OH2-OT SOLV-2256-TIP3-H2-HT + 3049 142 7201 7200 7202 # SOLV-2257-TIP3-H1-HT SOLV-2257-TIP3-OH2-OT SOLV-2257-TIP3-H2-HT + 3050 142 7204 7203 7205 # SOLV-2258-TIP3-H1-HT SOLV-2258-TIP3-OH2-OT SOLV-2258-TIP3-H2-HT + 3051 142 7207 7206 7208 # SOLV-2259-TIP3-H1-HT SOLV-2259-TIP3-OH2-OT SOLV-2259-TIP3-H2-HT + 3052 142 7210 7209 7211 # SOLV-2260-TIP3-H1-HT SOLV-2260-TIP3-OH2-OT SOLV-2260-TIP3-H2-HT + 3053 142 7213 7212 7214 # SOLV-2261-TIP3-H1-HT SOLV-2261-TIP3-OH2-OT SOLV-2261-TIP3-H2-HT + 3054 142 7216 7215 7217 # SOLV-2262-TIP3-H1-HT SOLV-2262-TIP3-OH2-OT SOLV-2262-TIP3-H2-HT + 3055 142 7219 7218 7220 # SOLV-2263-TIP3-H1-HT SOLV-2263-TIP3-OH2-OT SOLV-2263-TIP3-H2-HT + 3056 142 7222 7221 7223 # SOLV-2264-TIP3-H1-HT SOLV-2264-TIP3-OH2-OT SOLV-2264-TIP3-H2-HT + 3057 142 7225 7224 7226 # SOLV-2265-TIP3-H1-HT SOLV-2265-TIP3-OH2-OT SOLV-2265-TIP3-H2-HT + 3058 142 7228 7227 7229 # SOLV-2266-TIP3-H1-HT SOLV-2266-TIP3-OH2-OT SOLV-2266-TIP3-H2-HT + 3059 142 7231 7230 7232 # SOLV-2267-TIP3-H1-HT SOLV-2267-TIP3-OH2-OT SOLV-2267-TIP3-H2-HT + 3060 142 7234 7233 7235 # SOLV-2268-TIP3-H1-HT SOLV-2268-TIP3-OH2-OT SOLV-2268-TIP3-H2-HT + 3061 142 7237 7236 7238 # SOLV-2269-TIP3-H1-HT SOLV-2269-TIP3-OH2-OT SOLV-2269-TIP3-H2-HT + 3062 142 7240 7239 7241 # SOLV-2270-TIP3-H1-HT SOLV-2270-TIP3-OH2-OT SOLV-2270-TIP3-H2-HT + 3063 142 7243 7242 7244 # SOLV-2271-TIP3-H1-HT SOLV-2271-TIP3-OH2-OT SOLV-2271-TIP3-H2-HT + 3064 142 7246 7245 7247 # SOLV-2272-TIP3-H1-HT SOLV-2272-TIP3-OH2-OT SOLV-2272-TIP3-H2-HT + 3065 142 7249 7248 7250 # SOLV-2273-TIP3-H1-HT SOLV-2273-TIP3-OH2-OT SOLV-2273-TIP3-H2-HT + 3066 142 7252 7251 7253 # SOLV-2274-TIP3-H1-HT SOLV-2274-TIP3-OH2-OT SOLV-2274-TIP3-H2-HT + 3067 142 7255 7254 7256 # SOLV-2275-TIP3-H1-HT SOLV-2275-TIP3-OH2-OT SOLV-2275-TIP3-H2-HT + 3068 142 7258 7257 7259 # SOLV-2276-TIP3-H1-HT SOLV-2276-TIP3-OH2-OT SOLV-2276-TIP3-H2-HT + 3069 142 7261 7260 7262 # SOLV-2277-TIP3-H1-HT SOLV-2277-TIP3-OH2-OT SOLV-2277-TIP3-H2-HT + 3070 142 7264 7263 7265 # SOLV-2278-TIP3-H1-HT SOLV-2278-TIP3-OH2-OT SOLV-2278-TIP3-H2-HT + 3071 142 7267 7266 7268 # SOLV-2279-TIP3-H1-HT SOLV-2279-TIP3-OH2-OT SOLV-2279-TIP3-H2-HT + 3072 142 7270 7269 7271 # SOLV-2280-TIP3-H1-HT SOLV-2280-TIP3-OH2-OT SOLV-2280-TIP3-H2-HT + 3073 142 7273 7272 7274 # SOLV-2281-TIP3-H1-HT SOLV-2281-TIP3-OH2-OT SOLV-2281-TIP3-H2-HT + 3074 142 7276 7275 7277 # SOLV-2282-TIP3-H1-HT SOLV-2282-TIP3-OH2-OT SOLV-2282-TIP3-H2-HT + 3075 142 7279 7278 7280 # SOLV-2283-TIP3-H1-HT SOLV-2283-TIP3-OH2-OT SOLV-2283-TIP3-H2-HT + 3076 142 7282 7281 7283 # SOLV-2284-TIP3-H1-HT SOLV-2284-TIP3-OH2-OT SOLV-2284-TIP3-H2-HT + 3077 142 7285 7284 7286 # SOLV-2285-TIP3-H1-HT SOLV-2285-TIP3-OH2-OT SOLV-2285-TIP3-H2-HT + 3078 142 7288 7287 7289 # SOLV-2286-TIP3-H1-HT SOLV-2286-TIP3-OH2-OT SOLV-2286-TIP3-H2-HT + 3079 142 7291 7290 7292 # SOLV-2287-TIP3-H1-HT SOLV-2287-TIP3-OH2-OT SOLV-2287-TIP3-H2-HT + 3080 142 7294 7293 7295 # SOLV-2288-TIP3-H1-HT SOLV-2288-TIP3-OH2-OT SOLV-2288-TIP3-H2-HT + 3081 142 7297 7296 7298 # SOLV-2289-TIP3-H1-HT SOLV-2289-TIP3-OH2-OT SOLV-2289-TIP3-H2-HT + 3082 142 7300 7299 7301 # SOLV-2290-TIP3-H1-HT SOLV-2290-TIP3-OH2-OT SOLV-2290-TIP3-H2-HT + 3083 142 7303 7302 7304 # SOLV-2291-TIP3-H1-HT SOLV-2291-TIP3-OH2-OT SOLV-2291-TIP3-H2-HT + 3084 142 7306 7305 7307 # SOLV-2292-TIP3-H1-HT SOLV-2292-TIP3-OH2-OT SOLV-2292-TIP3-H2-HT + 3085 142 7309 7308 7310 # SOLV-2293-TIP3-H1-HT SOLV-2293-TIP3-OH2-OT SOLV-2293-TIP3-H2-HT + 3086 142 7312 7311 7313 # SOLV-2294-TIP3-H1-HT SOLV-2294-TIP3-OH2-OT SOLV-2294-TIP3-H2-HT + 3087 142 7315 7314 7316 # SOLV-2295-TIP3-H1-HT SOLV-2295-TIP3-OH2-OT SOLV-2295-TIP3-H2-HT + 3088 142 7318 7317 7319 # SOLV-2296-TIP3-H1-HT SOLV-2296-TIP3-OH2-OT SOLV-2296-TIP3-H2-HT + 3089 142 7321 7320 7322 # SOLV-2297-TIP3-H1-HT SOLV-2297-TIP3-OH2-OT SOLV-2297-TIP3-H2-HT + 3090 142 7324 7323 7325 # SOLV-2298-TIP3-H1-HT SOLV-2298-TIP3-OH2-OT SOLV-2298-TIP3-H2-HT + 3091 142 7327 7326 7328 # SOLV-2299-TIP3-H1-HT SOLV-2299-TIP3-OH2-OT SOLV-2299-TIP3-H2-HT + 3092 142 7330 7329 7331 # SOLV-2300-TIP3-H1-HT SOLV-2300-TIP3-OH2-OT SOLV-2300-TIP3-H2-HT + 3093 142 7333 7332 7334 # SOLV-2301-TIP3-H1-HT SOLV-2301-TIP3-OH2-OT SOLV-2301-TIP3-H2-HT + 3094 142 7336 7335 7337 # SOLV-2302-TIP3-H1-HT SOLV-2302-TIP3-OH2-OT SOLV-2302-TIP3-H2-HT + 3095 142 7339 7338 7340 # SOLV-2303-TIP3-H1-HT SOLV-2303-TIP3-OH2-OT SOLV-2303-TIP3-H2-HT + 3096 142 7342 7341 7343 # SOLV-2304-TIP3-H1-HT SOLV-2304-TIP3-OH2-OT SOLV-2304-TIP3-H2-HT + 3097 142 7345 7344 7346 # SOLV-2305-TIP3-H1-HT SOLV-2305-TIP3-OH2-OT SOLV-2305-TIP3-H2-HT + 3098 142 7348 7347 7349 # SOLV-2306-TIP3-H1-HT SOLV-2306-TIP3-OH2-OT SOLV-2306-TIP3-H2-HT + 3099 142 7351 7350 7352 # SOLV-2307-TIP3-H1-HT SOLV-2307-TIP3-OH2-OT SOLV-2307-TIP3-H2-HT + 3100 142 7354 7353 7355 # SOLV-2308-TIP3-H1-HT SOLV-2308-TIP3-OH2-OT SOLV-2308-TIP3-H2-HT + 3101 142 7357 7356 7358 # SOLV-2309-TIP3-H1-HT SOLV-2309-TIP3-OH2-OT SOLV-2309-TIP3-H2-HT + 3102 142 7360 7359 7361 # SOLV-2310-TIP3-H1-HT SOLV-2310-TIP3-OH2-OT SOLV-2310-TIP3-H2-HT + 3103 142 7363 7362 7364 # SOLV-2311-TIP3-H1-HT SOLV-2311-TIP3-OH2-OT SOLV-2311-TIP3-H2-HT + 3104 142 7366 7365 7367 # SOLV-2312-TIP3-H1-HT SOLV-2312-TIP3-OH2-OT SOLV-2312-TIP3-H2-HT + 3105 142 7369 7368 7370 # SOLV-2313-TIP3-H1-HT SOLV-2313-TIP3-OH2-OT SOLV-2313-TIP3-H2-HT + 3106 142 7372 7371 7373 # SOLV-2314-TIP3-H1-HT SOLV-2314-TIP3-OH2-OT SOLV-2314-TIP3-H2-HT + 3107 142 7375 7374 7376 # SOLV-2315-TIP3-H1-HT SOLV-2315-TIP3-OH2-OT SOLV-2315-TIP3-H2-HT + 3108 142 7378 7377 7379 # SOLV-2316-TIP3-H1-HT SOLV-2316-TIP3-OH2-OT SOLV-2316-TIP3-H2-HT + 3109 142 7381 7380 7382 # SOLV-2317-TIP3-H1-HT SOLV-2317-TIP3-OH2-OT SOLV-2317-TIP3-H2-HT + 3110 142 7384 7383 7385 # SOLV-2318-TIP3-H1-HT SOLV-2318-TIP3-OH2-OT SOLV-2318-TIP3-H2-HT + 3111 142 7387 7386 7388 # SOLV-2319-TIP3-H1-HT SOLV-2319-TIP3-OH2-OT SOLV-2319-TIP3-H2-HT + 3112 142 7390 7389 7391 # SOLV-2320-TIP3-H1-HT SOLV-2320-TIP3-OH2-OT SOLV-2320-TIP3-H2-HT + 3113 142 7393 7392 7394 # SOLV-2321-TIP3-H1-HT SOLV-2321-TIP3-OH2-OT SOLV-2321-TIP3-H2-HT + 3114 142 7396 7395 7397 # SOLV-2322-TIP3-H1-HT SOLV-2322-TIP3-OH2-OT SOLV-2322-TIP3-H2-HT + 3115 142 7399 7398 7400 # SOLV-2323-TIP3-H1-HT SOLV-2323-TIP3-OH2-OT SOLV-2323-TIP3-H2-HT + 3116 142 7402 7401 7403 # SOLV-2324-TIP3-H1-HT SOLV-2324-TIP3-OH2-OT SOLV-2324-TIP3-H2-HT + 3117 142 7405 7404 7406 # SOLV-2325-TIP3-H1-HT SOLV-2325-TIP3-OH2-OT SOLV-2325-TIP3-H2-HT + 3118 142 7408 7407 7409 # SOLV-2326-TIP3-H1-HT SOLV-2326-TIP3-OH2-OT SOLV-2326-TIP3-H2-HT + 3119 142 7411 7410 7412 # SOLV-2327-TIP3-H1-HT SOLV-2327-TIP3-OH2-OT SOLV-2327-TIP3-H2-HT + 3120 142 7414 7413 7415 # SOLV-2328-TIP3-H1-HT SOLV-2328-TIP3-OH2-OT SOLV-2328-TIP3-H2-HT + 3121 142 7417 7416 7418 # SOLV-2329-TIP3-H1-HT SOLV-2329-TIP3-OH2-OT SOLV-2329-TIP3-H2-HT + 3122 142 7420 7419 7421 # SOLV-2330-TIP3-H1-HT SOLV-2330-TIP3-OH2-OT SOLV-2330-TIP3-H2-HT + 3123 142 7423 7422 7424 # SOLV-2331-TIP3-H1-HT SOLV-2331-TIP3-OH2-OT SOLV-2331-TIP3-H2-HT + 3124 142 7426 7425 7427 # SOLV-2332-TIP3-H1-HT SOLV-2332-TIP3-OH2-OT SOLV-2332-TIP3-H2-HT + 3125 142 7429 7428 7430 # SOLV-2333-TIP3-H1-HT SOLV-2333-TIP3-OH2-OT SOLV-2333-TIP3-H2-HT + 3126 142 7432 7431 7433 # SOLV-2334-TIP3-H1-HT SOLV-2334-TIP3-OH2-OT SOLV-2334-TIP3-H2-HT + 3127 142 7435 7434 7436 # SOLV-2335-TIP3-H1-HT SOLV-2335-TIP3-OH2-OT SOLV-2335-TIP3-H2-HT + 3128 142 7438 7437 7439 # SOLV-2336-TIP3-H1-HT SOLV-2336-TIP3-OH2-OT SOLV-2336-TIP3-H2-HT + 3129 142 7441 7440 7442 # SOLV-2337-TIP3-H1-HT SOLV-2337-TIP3-OH2-OT SOLV-2337-TIP3-H2-HT + 3130 142 7444 7443 7445 # SOLV-2338-TIP3-H1-HT SOLV-2338-TIP3-OH2-OT SOLV-2338-TIP3-H2-HT + 3131 142 7447 7446 7448 # SOLV-2339-TIP3-H1-HT SOLV-2339-TIP3-OH2-OT SOLV-2339-TIP3-H2-HT + 3132 142 7450 7449 7451 # SOLV-2340-TIP3-H1-HT SOLV-2340-TIP3-OH2-OT SOLV-2340-TIP3-H2-HT + 3133 142 7453 7452 7454 # SOLV-2341-TIP3-H1-HT SOLV-2341-TIP3-OH2-OT SOLV-2341-TIP3-H2-HT + 3134 142 7456 7455 7457 # SOLV-2342-TIP3-H1-HT SOLV-2342-TIP3-OH2-OT SOLV-2342-TIP3-H2-HT + 3135 142 7459 7458 7460 # SOLV-2343-TIP3-H1-HT SOLV-2343-TIP3-OH2-OT SOLV-2343-TIP3-H2-HT + 3136 142 7462 7461 7463 # SOLV-2344-TIP3-H1-HT SOLV-2344-TIP3-OH2-OT SOLV-2344-TIP3-H2-HT + 3137 142 7465 7464 7466 # SOLV-2345-TIP3-H1-HT SOLV-2345-TIP3-OH2-OT SOLV-2345-TIP3-H2-HT + 3138 142 7468 7467 7469 # SOLV-2346-TIP3-H1-HT SOLV-2346-TIP3-OH2-OT SOLV-2346-TIP3-H2-HT + 3139 142 7471 7470 7472 # SOLV-2347-TIP3-H1-HT SOLV-2347-TIP3-OH2-OT SOLV-2347-TIP3-H2-HT + 3140 142 7474 7473 7475 # SOLV-2348-TIP3-H1-HT SOLV-2348-TIP3-OH2-OT SOLV-2348-TIP3-H2-HT + 3141 142 7477 7476 7478 # SOLV-2349-TIP3-H1-HT SOLV-2349-TIP3-OH2-OT SOLV-2349-TIP3-H2-HT + 3142 142 7480 7479 7481 # SOLV-2350-TIP3-H1-HT SOLV-2350-TIP3-OH2-OT SOLV-2350-TIP3-H2-HT + 3143 142 7483 7482 7484 # SOLV-2351-TIP3-H1-HT SOLV-2351-TIP3-OH2-OT SOLV-2351-TIP3-H2-HT + 3144 142 7486 7485 7487 # SOLV-2352-TIP3-H1-HT SOLV-2352-TIP3-OH2-OT SOLV-2352-TIP3-H2-HT + 3145 142 7489 7488 7490 # SOLV-2353-TIP3-H1-HT SOLV-2353-TIP3-OH2-OT SOLV-2353-TIP3-H2-HT + 3146 142 7492 7491 7493 # SOLV-2354-TIP3-H1-HT SOLV-2354-TIP3-OH2-OT SOLV-2354-TIP3-H2-HT + 3147 142 7495 7494 7496 # SOLV-2355-TIP3-H1-HT SOLV-2355-TIP3-OH2-OT SOLV-2355-TIP3-H2-HT + 3148 142 7498 7497 7499 # SOLV-2356-TIP3-H1-HT SOLV-2356-TIP3-OH2-OT SOLV-2356-TIP3-H2-HT + 3149 142 7501 7500 7502 # SOLV-2357-TIP3-H1-HT SOLV-2357-TIP3-OH2-OT SOLV-2357-TIP3-H2-HT + 3150 142 7504 7503 7505 # SOLV-2358-TIP3-H1-HT SOLV-2358-TIP3-OH2-OT SOLV-2358-TIP3-H2-HT + 3151 142 7507 7506 7508 # SOLV-2359-TIP3-H1-HT SOLV-2359-TIP3-OH2-OT SOLV-2359-TIP3-H2-HT + 3152 142 7510 7509 7511 # SOLV-2360-TIP3-H1-HT SOLV-2360-TIP3-OH2-OT SOLV-2360-TIP3-H2-HT + 3153 142 7513 7512 7514 # SOLV-2361-TIP3-H1-HT SOLV-2361-TIP3-OH2-OT SOLV-2361-TIP3-H2-HT + 3154 142 7516 7515 7517 # SOLV-2362-TIP3-H1-HT SOLV-2362-TIP3-OH2-OT SOLV-2362-TIP3-H2-HT + 3155 142 7519 7518 7520 # SOLV-2363-TIP3-H1-HT SOLV-2363-TIP3-OH2-OT SOLV-2363-TIP3-H2-HT + 3156 142 7522 7521 7523 # SOLV-2364-TIP3-H1-HT SOLV-2364-TIP3-OH2-OT SOLV-2364-TIP3-H2-HT + 3157 142 7525 7524 7526 # SOLV-2365-TIP3-H1-HT SOLV-2365-TIP3-OH2-OT SOLV-2365-TIP3-H2-HT + 3158 142 7528 7527 7529 # SOLV-2366-TIP3-H1-HT SOLV-2366-TIP3-OH2-OT SOLV-2366-TIP3-H2-HT + 3159 142 7531 7530 7532 # SOLV-2367-TIP3-H1-HT SOLV-2367-TIP3-OH2-OT SOLV-2367-TIP3-H2-HT + 3160 142 7534 7533 7535 # SOLV-2368-TIP3-H1-HT SOLV-2368-TIP3-OH2-OT SOLV-2368-TIP3-H2-HT + 3161 142 7537 7536 7538 # SOLV-2369-TIP3-H1-HT SOLV-2369-TIP3-OH2-OT SOLV-2369-TIP3-H2-HT + 3162 142 7540 7539 7541 # SOLV-2370-TIP3-H1-HT SOLV-2370-TIP3-OH2-OT SOLV-2370-TIP3-H2-HT + 3163 142 7543 7542 7544 # SOLV-2371-TIP3-H1-HT SOLV-2371-TIP3-OH2-OT SOLV-2371-TIP3-H2-HT + 3164 142 7546 7545 7547 # SOLV-2372-TIP3-H1-HT SOLV-2372-TIP3-OH2-OT SOLV-2372-TIP3-H2-HT + 3165 142 7549 7548 7550 # SOLV-2373-TIP3-H1-HT SOLV-2373-TIP3-OH2-OT SOLV-2373-TIP3-H2-HT + 3166 142 7552 7551 7553 # SOLV-2374-TIP3-H1-HT SOLV-2374-TIP3-OH2-OT SOLV-2374-TIP3-H2-HT + 3167 142 7555 7554 7556 # SOLV-2375-TIP3-H1-HT SOLV-2375-TIP3-OH2-OT SOLV-2375-TIP3-H2-HT + 3168 142 7558 7557 7559 # SOLV-2376-TIP3-H1-HT SOLV-2376-TIP3-OH2-OT SOLV-2376-TIP3-H2-HT + 3169 142 7561 7560 7562 # SOLV-2377-TIP3-H1-HT SOLV-2377-TIP3-OH2-OT SOLV-2377-TIP3-H2-HT + 3170 142 7564 7563 7565 # SOLV-2378-TIP3-H1-HT SOLV-2378-TIP3-OH2-OT SOLV-2378-TIP3-H2-HT + 3171 142 7567 7566 7568 # SOLV-2379-TIP3-H1-HT SOLV-2379-TIP3-OH2-OT SOLV-2379-TIP3-H2-HT + 3172 142 7570 7569 7571 # SOLV-2380-TIP3-H1-HT SOLV-2380-TIP3-OH2-OT SOLV-2380-TIP3-H2-HT + 3173 142 7573 7572 7574 # SOLV-2381-TIP3-H1-HT SOLV-2381-TIP3-OH2-OT SOLV-2381-TIP3-H2-HT + 3174 142 7576 7575 7577 # SOLV-2382-TIP3-H1-HT SOLV-2382-TIP3-OH2-OT SOLV-2382-TIP3-H2-HT + 3175 142 7579 7578 7580 # SOLV-2383-TIP3-H1-HT SOLV-2383-TIP3-OH2-OT SOLV-2383-TIP3-H2-HT + 3176 142 7582 7581 7583 # SOLV-2384-TIP3-H1-HT SOLV-2384-TIP3-OH2-OT SOLV-2384-TIP3-H2-HT + 3177 142 7585 7584 7586 # SOLV-2385-TIP3-H1-HT SOLV-2385-TIP3-OH2-OT SOLV-2385-TIP3-H2-HT + 3178 142 7588 7587 7589 # SOLV-2386-TIP3-H1-HT SOLV-2386-TIP3-OH2-OT SOLV-2386-TIP3-H2-HT + 3179 142 7591 7590 7592 # SOLV-2387-TIP3-H1-HT SOLV-2387-TIP3-OH2-OT SOLV-2387-TIP3-H2-HT + 3180 142 7594 7593 7595 # SOLV-2388-TIP3-H1-HT SOLV-2388-TIP3-OH2-OT SOLV-2388-TIP3-H2-HT + 3181 142 7597 7596 7598 # SOLV-2389-TIP3-H1-HT SOLV-2389-TIP3-OH2-OT SOLV-2389-TIP3-H2-HT + 3182 142 7600 7599 7601 # SOLV-2390-TIP3-H1-HT SOLV-2390-TIP3-OH2-OT SOLV-2390-TIP3-H2-HT + 3183 142 7603 7602 7604 # SOLV-2391-TIP3-H1-HT SOLV-2391-TIP3-OH2-OT SOLV-2391-TIP3-H2-HT + 3184 142 7606 7605 7607 # SOLV-2392-TIP3-H1-HT SOLV-2392-TIP3-OH2-OT SOLV-2392-TIP3-H2-HT + 3185 142 7609 7608 7610 # SOLV-2393-TIP3-H1-HT SOLV-2393-TIP3-OH2-OT SOLV-2393-TIP3-H2-HT + 3186 142 7612 7611 7613 # SOLV-2394-TIP3-H1-HT SOLV-2394-TIP3-OH2-OT SOLV-2394-TIP3-H2-HT + 3187 142 7615 7614 7616 # SOLV-2395-TIP3-H1-HT SOLV-2395-TIP3-OH2-OT SOLV-2395-TIP3-H2-HT + 3188 142 7618 7617 7619 # SOLV-2396-TIP3-H1-HT SOLV-2396-TIP3-OH2-OT SOLV-2396-TIP3-H2-HT + 3189 142 7621 7620 7622 # SOLV-2397-TIP3-H1-HT SOLV-2397-TIP3-OH2-OT SOLV-2397-TIP3-H2-HT + 3190 142 7624 7623 7625 # SOLV-2398-TIP3-H1-HT SOLV-2398-TIP3-OH2-OT SOLV-2398-TIP3-H2-HT + 3191 142 7627 7626 7628 # SOLV-2399-TIP3-H1-HT SOLV-2399-TIP3-OH2-OT SOLV-2399-TIP3-H2-HT + 3192 142 7630 7629 7631 # SOLV-2400-TIP3-H1-HT SOLV-2400-TIP3-OH2-OT SOLV-2400-TIP3-H2-HT + 3193 142 7633 7632 7634 # SOLV-2401-TIP3-H1-HT SOLV-2401-TIP3-OH2-OT SOLV-2401-TIP3-H2-HT + 3194 142 7636 7635 7637 # SOLV-2402-TIP3-H1-HT SOLV-2402-TIP3-OH2-OT SOLV-2402-TIP3-H2-HT + 3195 142 7639 7638 7640 # SOLV-2403-TIP3-H1-HT SOLV-2403-TIP3-OH2-OT SOLV-2403-TIP3-H2-HT + 3196 142 7642 7641 7643 # SOLV-2404-TIP3-H1-HT SOLV-2404-TIP3-OH2-OT SOLV-2404-TIP3-H2-HT + 3197 142 7645 7644 7646 # SOLV-2405-TIP3-H1-HT SOLV-2405-TIP3-OH2-OT SOLV-2405-TIP3-H2-HT + 3198 142 7648 7647 7649 # SOLV-2406-TIP3-H1-HT SOLV-2406-TIP3-OH2-OT SOLV-2406-TIP3-H2-HT + 3199 142 7651 7650 7652 # SOLV-2407-TIP3-H1-HT SOLV-2407-TIP3-OH2-OT SOLV-2407-TIP3-H2-HT + 3200 142 7654 7653 7655 # SOLV-2408-TIP3-H1-HT SOLV-2408-TIP3-OH2-OT SOLV-2408-TIP3-H2-HT + 3201 142 7657 7656 7658 # SOLV-2409-TIP3-H1-HT SOLV-2409-TIP3-OH2-OT SOLV-2409-TIP3-H2-HT + 3202 142 7660 7659 7661 # SOLV-2410-TIP3-H1-HT SOLV-2410-TIP3-OH2-OT SOLV-2410-TIP3-H2-HT + 3203 142 7663 7662 7664 # SOLV-2411-TIP3-H1-HT SOLV-2411-TIP3-OH2-OT SOLV-2411-TIP3-H2-HT + 3204 142 7666 7665 7667 # SOLV-2412-TIP3-H1-HT SOLV-2412-TIP3-OH2-OT SOLV-2412-TIP3-H2-HT + 3205 142 7669 7668 7670 # SOLV-2413-TIP3-H1-HT SOLV-2413-TIP3-OH2-OT SOLV-2413-TIP3-H2-HT + 3206 142 7672 7671 7673 # SOLV-2414-TIP3-H1-HT SOLV-2414-TIP3-OH2-OT SOLV-2414-TIP3-H2-HT + 3207 142 7675 7674 7676 # SOLV-2415-TIP3-H1-HT SOLV-2415-TIP3-OH2-OT SOLV-2415-TIP3-H2-HT + 3208 142 7678 7677 7679 # SOLV-2416-TIP3-H1-HT SOLV-2416-TIP3-OH2-OT SOLV-2416-TIP3-H2-HT + 3209 142 7681 7680 7682 # SOLV-2417-TIP3-H1-HT SOLV-2417-TIP3-OH2-OT SOLV-2417-TIP3-H2-HT + 3210 142 7684 7683 7685 # SOLV-2418-TIP3-H1-HT SOLV-2418-TIP3-OH2-OT SOLV-2418-TIP3-H2-HT + 3211 142 7687 7686 7688 # SOLV-2419-TIP3-H1-HT SOLV-2419-TIP3-OH2-OT SOLV-2419-TIP3-H2-HT + 3212 142 7690 7689 7691 # SOLV-2420-TIP3-H1-HT SOLV-2420-TIP3-OH2-OT SOLV-2420-TIP3-H2-HT + 3213 142 7693 7692 7694 # SOLV-2421-TIP3-H1-HT SOLV-2421-TIP3-OH2-OT SOLV-2421-TIP3-H2-HT + 3214 142 7696 7695 7697 # SOLV-2422-TIP3-H1-HT SOLV-2422-TIP3-OH2-OT SOLV-2422-TIP3-H2-HT + 3215 142 7699 7698 7700 # SOLV-2423-TIP3-H1-HT SOLV-2423-TIP3-OH2-OT SOLV-2423-TIP3-H2-HT + 3216 142 7702 7701 7703 # SOLV-2424-TIP3-H1-HT SOLV-2424-TIP3-OH2-OT SOLV-2424-TIP3-H2-HT + 3217 142 7705 7704 7706 # SOLV-2425-TIP3-H1-HT SOLV-2425-TIP3-OH2-OT SOLV-2425-TIP3-H2-HT + 3218 142 7708 7707 7709 # SOLV-2426-TIP3-H1-HT SOLV-2426-TIP3-OH2-OT SOLV-2426-TIP3-H2-HT + 3219 142 7711 7710 7712 # SOLV-2427-TIP3-H1-HT SOLV-2427-TIP3-OH2-OT SOLV-2427-TIP3-H2-HT + 3220 142 7714 7713 7715 # SOLV-2428-TIP3-H1-HT SOLV-2428-TIP3-OH2-OT SOLV-2428-TIP3-H2-HT + 3221 142 7717 7716 7718 # SOLV-2429-TIP3-H1-HT SOLV-2429-TIP3-OH2-OT SOLV-2429-TIP3-H2-HT + 3222 142 7720 7719 7721 # SOLV-2430-TIP3-H1-HT SOLV-2430-TIP3-OH2-OT SOLV-2430-TIP3-H2-HT + 3223 142 7723 7722 7724 # SOLV-2431-TIP3-H1-HT SOLV-2431-TIP3-OH2-OT SOLV-2431-TIP3-H2-HT + 3224 142 7726 7725 7727 # SOLV-2432-TIP3-H1-HT SOLV-2432-TIP3-OH2-OT SOLV-2432-TIP3-H2-HT + 3225 142 7729 7728 7730 # SOLV-2433-TIP3-H1-HT SOLV-2433-TIP3-OH2-OT SOLV-2433-TIP3-H2-HT + 3226 142 7732 7731 7733 # SOLV-2434-TIP3-H1-HT SOLV-2434-TIP3-OH2-OT SOLV-2434-TIP3-H2-HT + 3227 142 7735 7734 7736 # SOLV-2435-TIP3-H1-HT SOLV-2435-TIP3-OH2-OT SOLV-2435-TIP3-H2-HT + 3228 142 7738 7737 7739 # SOLV-2436-TIP3-H1-HT SOLV-2436-TIP3-OH2-OT SOLV-2436-TIP3-H2-HT + 3229 142 7741 7740 7742 # SOLV-2437-TIP3-H1-HT SOLV-2437-TIP3-OH2-OT SOLV-2437-TIP3-H2-HT + 3230 142 7744 7743 7745 # SOLV-2438-TIP3-H1-HT SOLV-2438-TIP3-OH2-OT SOLV-2438-TIP3-H2-HT + 3231 142 7747 7746 7748 # SOLV-2439-TIP3-H1-HT SOLV-2439-TIP3-OH2-OT SOLV-2439-TIP3-H2-HT + 3232 142 7750 7749 7751 # SOLV-2440-TIP3-H1-HT SOLV-2440-TIP3-OH2-OT SOLV-2440-TIP3-H2-HT + 3233 142 7753 7752 7754 # SOLV-2441-TIP3-H1-HT SOLV-2441-TIP3-OH2-OT SOLV-2441-TIP3-H2-HT + 3234 142 7756 7755 7757 # SOLV-2442-TIP3-H1-HT SOLV-2442-TIP3-OH2-OT SOLV-2442-TIP3-H2-HT + 3235 142 7759 7758 7760 # SOLV-2443-TIP3-H1-HT SOLV-2443-TIP3-OH2-OT SOLV-2443-TIP3-H2-HT + 3236 142 7762 7761 7763 # SOLV-2444-TIP3-H1-HT SOLV-2444-TIP3-OH2-OT SOLV-2444-TIP3-H2-HT + 3237 142 7765 7764 7766 # SOLV-2445-TIP3-H1-HT SOLV-2445-TIP3-OH2-OT SOLV-2445-TIP3-H2-HT + 3238 142 7768 7767 7769 # SOLV-2446-TIP3-H1-HT SOLV-2446-TIP3-OH2-OT SOLV-2446-TIP3-H2-HT + 3239 142 7771 7770 7772 # SOLV-2447-TIP3-H1-HT SOLV-2447-TIP3-OH2-OT SOLV-2447-TIP3-H2-HT + 3240 142 7774 7773 7775 # SOLV-2448-TIP3-H1-HT SOLV-2448-TIP3-OH2-OT SOLV-2448-TIP3-H2-HT + 3241 142 7777 7776 7778 # SOLV-2449-TIP3-H1-HT SOLV-2449-TIP3-OH2-OT SOLV-2449-TIP3-H2-HT + 3242 142 7780 7779 7781 # SOLV-2450-TIP3-H1-HT SOLV-2450-TIP3-OH2-OT SOLV-2450-TIP3-H2-HT + 3243 142 7783 7782 7784 # SOLV-2451-TIP3-H1-HT SOLV-2451-TIP3-OH2-OT SOLV-2451-TIP3-H2-HT + 3244 142 7786 7785 7787 # SOLV-2452-TIP3-H1-HT SOLV-2452-TIP3-OH2-OT SOLV-2452-TIP3-H2-HT + 3245 142 7789 7788 7790 # SOLV-2453-TIP3-H1-HT SOLV-2453-TIP3-OH2-OT SOLV-2453-TIP3-H2-HT + 3246 142 7792 7791 7793 # SOLV-2454-TIP3-H1-HT SOLV-2454-TIP3-OH2-OT SOLV-2454-TIP3-H2-HT + 3247 142 7795 7794 7796 # SOLV-2455-TIP3-H1-HT SOLV-2455-TIP3-OH2-OT SOLV-2455-TIP3-H2-HT + 3248 142 7798 7797 7799 # SOLV-2456-TIP3-H1-HT SOLV-2456-TIP3-OH2-OT SOLV-2456-TIP3-H2-HT + 3249 142 7801 7800 7802 # SOLV-2457-TIP3-H1-HT SOLV-2457-TIP3-OH2-OT SOLV-2457-TIP3-H2-HT + 3250 142 7804 7803 7805 # SOLV-2458-TIP3-H1-HT SOLV-2458-TIP3-OH2-OT SOLV-2458-TIP3-H2-HT + 3251 142 7807 7806 7808 # SOLV-2459-TIP3-H1-HT SOLV-2459-TIP3-OH2-OT SOLV-2459-TIP3-H2-HT + 3252 142 7810 7809 7811 # SOLV-2460-TIP3-H1-HT SOLV-2460-TIP3-OH2-OT SOLV-2460-TIP3-H2-HT + 3253 142 7813 7812 7814 # SOLV-2461-TIP3-H1-HT SOLV-2461-TIP3-OH2-OT SOLV-2461-TIP3-H2-HT + 3254 142 7816 7815 7817 # SOLV-2462-TIP3-H1-HT SOLV-2462-TIP3-OH2-OT SOLV-2462-TIP3-H2-HT + 3255 142 7819 7818 7820 # SOLV-2463-TIP3-H1-HT SOLV-2463-TIP3-OH2-OT SOLV-2463-TIP3-H2-HT + 3256 142 7822 7821 7823 # SOLV-2464-TIP3-H1-HT SOLV-2464-TIP3-OH2-OT SOLV-2464-TIP3-H2-HT + 3257 142 7825 7824 7826 # SOLV-2465-TIP3-H1-HT SOLV-2465-TIP3-OH2-OT SOLV-2465-TIP3-H2-HT + 3258 142 7828 7827 7829 # SOLV-2466-TIP3-H1-HT SOLV-2466-TIP3-OH2-OT SOLV-2466-TIP3-H2-HT + 3259 142 7831 7830 7832 # SOLV-2467-TIP3-H1-HT SOLV-2467-TIP3-OH2-OT SOLV-2467-TIP3-H2-HT + 3260 142 7834 7833 7835 # SOLV-2468-TIP3-H1-HT SOLV-2468-TIP3-OH2-OT SOLV-2468-TIP3-H2-HT + 3261 142 7837 7836 7838 # SOLV-2469-TIP3-H1-HT SOLV-2469-TIP3-OH2-OT SOLV-2469-TIP3-H2-HT + 3262 142 7840 7839 7841 # SOLV-2470-TIP3-H1-HT SOLV-2470-TIP3-OH2-OT SOLV-2470-TIP3-H2-HT + 3263 142 7843 7842 7844 # SOLV-2471-TIP3-H1-HT SOLV-2471-TIP3-OH2-OT SOLV-2471-TIP3-H2-HT + 3264 142 7846 7845 7847 # SOLV-2472-TIP3-H1-HT SOLV-2472-TIP3-OH2-OT SOLV-2472-TIP3-H2-HT + 3265 142 7849 7848 7850 # SOLV-2473-TIP3-H1-HT SOLV-2473-TIP3-OH2-OT SOLV-2473-TIP3-H2-HT + 3266 142 7852 7851 7853 # SOLV-2474-TIP3-H1-HT SOLV-2474-TIP3-OH2-OT SOLV-2474-TIP3-H2-HT + 3267 142 7855 7854 7856 # SOLV-2475-TIP3-H1-HT SOLV-2475-TIP3-OH2-OT SOLV-2475-TIP3-H2-HT + 3268 142 7858 7857 7859 # SOLV-2476-TIP3-H1-HT SOLV-2476-TIP3-OH2-OT SOLV-2476-TIP3-H2-HT + 3269 142 7861 7860 7862 # SOLV-2477-TIP3-H1-HT SOLV-2477-TIP3-OH2-OT SOLV-2477-TIP3-H2-HT + 3270 142 7864 7863 7865 # SOLV-2478-TIP3-H1-HT SOLV-2478-TIP3-OH2-OT SOLV-2478-TIP3-H2-HT + 3271 142 7867 7866 7868 # SOLV-2479-TIP3-H1-HT SOLV-2479-TIP3-OH2-OT SOLV-2479-TIP3-H2-HT + 3272 142 7870 7869 7871 # SOLV-2480-TIP3-H1-HT SOLV-2480-TIP3-OH2-OT SOLV-2480-TIP3-H2-HT + 3273 142 7873 7872 7874 # SOLV-2481-TIP3-H1-HT SOLV-2481-TIP3-OH2-OT SOLV-2481-TIP3-H2-HT + 3274 142 7876 7875 7877 # SOLV-2482-TIP3-H1-HT SOLV-2482-TIP3-OH2-OT SOLV-2482-TIP3-H2-HT + 3275 142 7879 7878 7880 # SOLV-2483-TIP3-H1-HT SOLV-2483-TIP3-OH2-OT SOLV-2483-TIP3-H2-HT + 3276 142 7882 7881 7883 # SOLV-2484-TIP3-H1-HT SOLV-2484-TIP3-OH2-OT SOLV-2484-TIP3-H2-HT + 3277 142 7885 7884 7886 # SOLV-2485-TIP3-H1-HT SOLV-2485-TIP3-OH2-OT SOLV-2485-TIP3-H2-HT + 3278 142 7888 7887 7889 # SOLV-2486-TIP3-H1-HT SOLV-2486-TIP3-OH2-OT SOLV-2486-TIP3-H2-HT + 3279 142 7891 7890 7892 # SOLV-2487-TIP3-H1-HT SOLV-2487-TIP3-OH2-OT SOLV-2487-TIP3-H2-HT + 3280 142 7894 7893 7895 # SOLV-2488-TIP3-H1-HT SOLV-2488-TIP3-OH2-OT SOLV-2488-TIP3-H2-HT + 3281 142 7897 7896 7898 # SOLV-2489-TIP3-H1-HT SOLV-2489-TIP3-OH2-OT SOLV-2489-TIP3-H2-HT + 3282 142 7900 7899 7901 # SOLV-2490-TIP3-H1-HT SOLV-2490-TIP3-OH2-OT SOLV-2490-TIP3-H2-HT + 3283 142 7903 7902 7904 # SOLV-2491-TIP3-H1-HT SOLV-2491-TIP3-OH2-OT SOLV-2491-TIP3-H2-HT + 3284 142 7906 7905 7907 # SOLV-2492-TIP3-H1-HT SOLV-2492-TIP3-OH2-OT SOLV-2492-TIP3-H2-HT + 3285 142 7909 7908 7910 # SOLV-2493-TIP3-H1-HT SOLV-2493-TIP3-OH2-OT SOLV-2493-TIP3-H2-HT + 3286 142 7912 7911 7913 # SOLV-2494-TIP3-H1-HT SOLV-2494-TIP3-OH2-OT SOLV-2494-TIP3-H2-HT + 3287 142 7915 7914 7916 # SOLV-2495-TIP3-H1-HT SOLV-2495-TIP3-OH2-OT SOLV-2495-TIP3-H2-HT + 3288 142 7918 7917 7919 # SOLV-2496-TIP3-H1-HT SOLV-2496-TIP3-OH2-OT SOLV-2496-TIP3-H2-HT + 3289 142 7921 7920 7922 # SOLV-2497-TIP3-H1-HT SOLV-2497-TIP3-OH2-OT SOLV-2497-TIP3-H2-HT + 3290 142 7924 7923 7925 # SOLV-2498-TIP3-H1-HT SOLV-2498-TIP3-OH2-OT SOLV-2498-TIP3-H2-HT + 3291 142 7927 7926 7928 # SOLV-2499-TIP3-H1-HT SOLV-2499-TIP3-OH2-OT SOLV-2499-TIP3-H2-HT + 3292 142 7930 7929 7931 # SOLV-2500-TIP3-H1-HT SOLV-2500-TIP3-OH2-OT SOLV-2500-TIP3-H2-HT + 3293 142 7933 7932 7934 # SOLV-2501-TIP3-H1-HT SOLV-2501-TIP3-OH2-OT SOLV-2501-TIP3-H2-HT + 3294 142 7936 7935 7937 # SOLV-2502-TIP3-H1-HT SOLV-2502-TIP3-OH2-OT SOLV-2502-TIP3-H2-HT + 3295 142 7939 7938 7940 # SOLV-2503-TIP3-H1-HT SOLV-2503-TIP3-OH2-OT SOLV-2503-TIP3-H2-HT + 3296 142 7942 7941 7943 # SOLV-2504-TIP3-H1-HT SOLV-2504-TIP3-OH2-OT SOLV-2504-TIP3-H2-HT + 3297 142 7945 7944 7946 # SOLV-2505-TIP3-H1-HT SOLV-2505-TIP3-OH2-OT SOLV-2505-TIP3-H2-HT + 3298 142 7948 7947 7949 # SOLV-2506-TIP3-H1-HT SOLV-2506-TIP3-OH2-OT SOLV-2506-TIP3-H2-HT + 3299 142 7951 7950 7952 # SOLV-2507-TIP3-H1-HT SOLV-2507-TIP3-OH2-OT SOLV-2507-TIP3-H2-HT + 3300 142 7954 7953 7955 # SOLV-2508-TIP3-H1-HT SOLV-2508-TIP3-OH2-OT SOLV-2508-TIP3-H2-HT + 3301 142 7957 7956 7958 # SOLV-2509-TIP3-H1-HT SOLV-2509-TIP3-OH2-OT SOLV-2509-TIP3-H2-HT + 3302 142 7960 7959 7961 # SOLV-2510-TIP3-H1-HT SOLV-2510-TIP3-OH2-OT SOLV-2510-TIP3-H2-HT + 3303 142 7963 7962 7964 # SOLV-2511-TIP3-H1-HT SOLV-2511-TIP3-OH2-OT SOLV-2511-TIP3-H2-HT + 3304 142 7966 7965 7967 # SOLV-2512-TIP3-H1-HT SOLV-2512-TIP3-OH2-OT SOLV-2512-TIP3-H2-HT + 3305 142 7969 7968 7970 # SOLV-2513-TIP3-H1-HT SOLV-2513-TIP3-OH2-OT SOLV-2513-TIP3-H2-HT + 3306 142 7972 7971 7973 # SOLV-2514-TIP3-H1-HT SOLV-2514-TIP3-OH2-OT SOLV-2514-TIP3-H2-HT + 3307 142 7975 7974 7976 # SOLV-2515-TIP3-H1-HT SOLV-2515-TIP3-OH2-OT SOLV-2515-TIP3-H2-HT + 3308 142 7978 7977 7979 # SOLV-2516-TIP3-H1-HT SOLV-2516-TIP3-OH2-OT SOLV-2516-TIP3-H2-HT + 3309 142 7981 7980 7982 # SOLV-2517-TIP3-H1-HT SOLV-2517-TIP3-OH2-OT SOLV-2517-TIP3-H2-HT + 3310 142 7984 7983 7985 # SOLV-2518-TIP3-H1-HT SOLV-2518-TIP3-OH2-OT SOLV-2518-TIP3-H2-HT + 3311 142 7987 7986 7988 # SOLV-2519-TIP3-H1-HT SOLV-2519-TIP3-OH2-OT SOLV-2519-TIP3-H2-HT + 3312 142 7990 7989 7991 # SOLV-2520-TIP3-H1-HT SOLV-2520-TIP3-OH2-OT SOLV-2520-TIP3-H2-HT + 3313 142 7993 7992 7994 # SOLV-2521-TIP3-H1-HT SOLV-2521-TIP3-OH2-OT SOLV-2521-TIP3-H2-HT + 3314 142 7996 7995 7997 # SOLV-2522-TIP3-H1-HT SOLV-2522-TIP3-OH2-OT SOLV-2522-TIP3-H2-HT + 3315 142 7999 7998 8000 # SOLV-2523-TIP3-H1-HT SOLV-2523-TIP3-OH2-OT SOLV-2523-TIP3-H2-HT + 3316 142 8002 8001 8003 # SOLV-2524-TIP3-H1-HT SOLV-2524-TIP3-OH2-OT SOLV-2524-TIP3-H2-HT + 3317 142 8005 8004 8006 # SOLV-2525-TIP3-H1-HT SOLV-2525-TIP3-OH2-OT SOLV-2525-TIP3-H2-HT + 3318 142 8008 8007 8009 # SOLV-2526-TIP3-H1-HT SOLV-2526-TIP3-OH2-OT SOLV-2526-TIP3-H2-HT + 3319 142 8011 8010 8012 # SOLV-2527-TIP3-H1-HT SOLV-2527-TIP3-OH2-OT SOLV-2527-TIP3-H2-HT + 3320 142 8014 8013 8015 # SOLV-2528-TIP3-H1-HT SOLV-2528-TIP3-OH2-OT SOLV-2528-TIP3-H2-HT + 3321 142 8017 8016 8018 # SOLV-2529-TIP3-H1-HT SOLV-2529-TIP3-OH2-OT SOLV-2529-TIP3-H2-HT + 3322 142 8020 8019 8021 # SOLV-2530-TIP3-H1-HT SOLV-2530-TIP3-OH2-OT SOLV-2530-TIP3-H2-HT + 3323 142 8023 8022 8024 # SOLV-2531-TIP3-H1-HT SOLV-2531-TIP3-OH2-OT SOLV-2531-TIP3-H2-HT + 3324 142 8026 8025 8027 # SOLV-2532-TIP3-H1-HT SOLV-2532-TIP3-OH2-OT SOLV-2532-TIP3-H2-HT + 3325 142 8029 8028 8030 # SOLV-2533-TIP3-H1-HT SOLV-2533-TIP3-OH2-OT SOLV-2533-TIP3-H2-HT + 3326 142 8032 8031 8033 # SOLV-2534-TIP3-H1-HT SOLV-2534-TIP3-OH2-OT SOLV-2534-TIP3-H2-HT + 3327 142 8035 8034 8036 # SOLV-2535-TIP3-H1-HT SOLV-2535-TIP3-OH2-OT SOLV-2535-TIP3-H2-HT + 3328 142 8038 8037 8039 # SOLV-2536-TIP3-H1-HT SOLV-2536-TIP3-OH2-OT SOLV-2536-TIP3-H2-HT + 3329 142 8041 8040 8042 # SOLV-2537-TIP3-H1-HT SOLV-2537-TIP3-OH2-OT SOLV-2537-TIP3-H2-HT + 3330 142 8044 8043 8045 # SOLV-2538-TIP3-H1-HT SOLV-2538-TIP3-OH2-OT SOLV-2538-TIP3-H2-HT + 3331 142 8047 8046 8048 # SOLV-2539-TIP3-H1-HT SOLV-2539-TIP3-OH2-OT SOLV-2539-TIP3-H2-HT + 3332 142 8050 8049 8051 # SOLV-2540-TIP3-H1-HT SOLV-2540-TIP3-OH2-OT SOLV-2540-TIP3-H2-HT + 3333 142 8053 8052 8054 # SOLV-2541-TIP3-H1-HT SOLV-2541-TIP3-OH2-OT SOLV-2541-TIP3-H2-HT + 3334 142 8056 8055 8057 # SOLV-2542-TIP3-H1-HT SOLV-2542-TIP3-OH2-OT SOLV-2542-TIP3-H2-HT + 3335 142 8059 8058 8060 # SOLV-2543-TIP3-H1-HT SOLV-2543-TIP3-OH2-OT SOLV-2543-TIP3-H2-HT + 3336 142 8062 8061 8063 # SOLV-2544-TIP3-H1-HT SOLV-2544-TIP3-OH2-OT SOLV-2544-TIP3-H2-HT + 3337 142 8065 8064 8066 # SOLV-2545-TIP3-H1-HT SOLV-2545-TIP3-OH2-OT SOLV-2545-TIP3-H2-HT + 3338 142 8068 8067 8069 # SOLV-2546-TIP3-H1-HT SOLV-2546-TIP3-OH2-OT SOLV-2546-TIP3-H2-HT + 3339 142 8071 8070 8072 # SOLV-2547-TIP3-H1-HT SOLV-2547-TIP3-OH2-OT SOLV-2547-TIP3-H2-HT + 3340 142 8074 8073 8075 # SOLV-2548-TIP3-H1-HT SOLV-2548-TIP3-OH2-OT SOLV-2548-TIP3-H2-HT + 3341 142 8077 8076 8078 # SOLV-2549-TIP3-H1-HT SOLV-2549-TIP3-OH2-OT SOLV-2549-TIP3-H2-HT + 3342 142 8080 8079 8081 # SOLV-2550-TIP3-H1-HT SOLV-2550-TIP3-OH2-OT SOLV-2550-TIP3-H2-HT + 3343 142 8083 8082 8084 # SOLV-2551-TIP3-H1-HT SOLV-2551-TIP3-OH2-OT SOLV-2551-TIP3-H2-HT + 3344 142 8086 8085 8087 # SOLV-2552-TIP3-H1-HT SOLV-2552-TIP3-OH2-OT SOLV-2552-TIP3-H2-HT + 3345 142 8089 8088 8090 # SOLV-2553-TIP3-H1-HT SOLV-2553-TIP3-OH2-OT SOLV-2553-TIP3-H2-HT + 3346 142 8092 8091 8093 # SOLV-2554-TIP3-H1-HT SOLV-2554-TIP3-OH2-OT SOLV-2554-TIP3-H2-HT + 3347 142 8095 8094 8096 # SOLV-2555-TIP3-H1-HT SOLV-2555-TIP3-OH2-OT SOLV-2555-TIP3-H2-HT + 3348 142 8098 8097 8099 # SOLV-2556-TIP3-H1-HT SOLV-2556-TIP3-OH2-OT SOLV-2556-TIP3-H2-HT + 3349 142 8101 8100 8102 # SOLV-2557-TIP3-H1-HT SOLV-2557-TIP3-OH2-OT SOLV-2557-TIP3-H2-HT + 3350 142 8104 8103 8105 # SOLV-2558-TIP3-H1-HT SOLV-2558-TIP3-OH2-OT SOLV-2558-TIP3-H2-HT + 3351 142 8107 8106 8108 # SOLV-2559-TIP3-H1-HT SOLV-2559-TIP3-OH2-OT SOLV-2559-TIP3-H2-HT + 3352 142 8110 8109 8111 # SOLV-2560-TIP3-H1-HT SOLV-2560-TIP3-OH2-OT SOLV-2560-TIP3-H2-HT + 3353 142 8113 8112 8114 # SOLV-2561-TIP3-H1-HT SOLV-2561-TIP3-OH2-OT SOLV-2561-TIP3-H2-HT + 3354 142 8116 8115 8117 # SOLV-2562-TIP3-H1-HT SOLV-2562-TIP3-OH2-OT SOLV-2562-TIP3-H2-HT + 3355 142 8119 8118 8120 # SOLV-2563-TIP3-H1-HT SOLV-2563-TIP3-OH2-OT SOLV-2563-TIP3-H2-HT + 3356 142 8122 8121 8123 # SOLV-2564-TIP3-H1-HT SOLV-2564-TIP3-OH2-OT SOLV-2564-TIP3-H2-HT + 3357 142 8125 8124 8126 # SOLV-2565-TIP3-H1-HT SOLV-2565-TIP3-OH2-OT SOLV-2565-TIP3-H2-HT + 3358 142 8128 8127 8129 # SOLV-2566-TIP3-H1-HT SOLV-2566-TIP3-OH2-OT SOLV-2566-TIP3-H2-HT + 3359 142 8131 8130 8132 # SOLV-2567-TIP3-H1-HT SOLV-2567-TIP3-OH2-OT SOLV-2567-TIP3-H2-HT + 3360 142 8134 8133 8135 # SOLV-2568-TIP3-H1-HT SOLV-2568-TIP3-OH2-OT SOLV-2568-TIP3-H2-HT + 3361 142 8137 8136 8138 # SOLV-2569-TIP3-H1-HT SOLV-2569-TIP3-OH2-OT SOLV-2569-TIP3-H2-HT + 3362 142 8140 8139 8141 # SOLV-2570-TIP3-H1-HT SOLV-2570-TIP3-OH2-OT SOLV-2570-TIP3-H2-HT + 3363 142 8143 8142 8144 # SOLV-2571-TIP3-H1-HT SOLV-2571-TIP3-OH2-OT SOLV-2571-TIP3-H2-HT + 3364 142 8146 8145 8147 # SOLV-2572-TIP3-H1-HT SOLV-2572-TIP3-OH2-OT SOLV-2572-TIP3-H2-HT + 3365 142 8149 8148 8150 # SOLV-2573-TIP3-H1-HT SOLV-2573-TIP3-OH2-OT SOLV-2573-TIP3-H2-HT + 3366 142 8152 8151 8153 # SOLV-2574-TIP3-H1-HT SOLV-2574-TIP3-OH2-OT SOLV-2574-TIP3-H2-HT + 3367 142 8155 8154 8156 # SOLV-2575-TIP3-H1-HT SOLV-2575-TIP3-OH2-OT SOLV-2575-TIP3-H2-HT + 3368 142 8158 8157 8159 # SOLV-2576-TIP3-H1-HT SOLV-2576-TIP3-OH2-OT SOLV-2576-TIP3-H2-HT + 3369 142 8161 8160 8162 # SOLV-2577-TIP3-H1-HT SOLV-2577-TIP3-OH2-OT SOLV-2577-TIP3-H2-HT + 3370 142 8164 8163 8165 # SOLV-2578-TIP3-H1-HT SOLV-2578-TIP3-OH2-OT SOLV-2578-TIP3-H2-HT + 3371 142 8167 8166 8168 # SOLV-2579-TIP3-H1-HT SOLV-2579-TIP3-OH2-OT SOLV-2579-TIP3-H2-HT + 3372 142 8170 8169 8171 # SOLV-2580-TIP3-H1-HT SOLV-2580-TIP3-OH2-OT SOLV-2580-TIP3-H2-HT + 3373 142 8173 8172 8174 # SOLV-2581-TIP3-H1-HT SOLV-2581-TIP3-OH2-OT SOLV-2581-TIP3-H2-HT + 3374 142 8176 8175 8177 # SOLV-2582-TIP3-H1-HT SOLV-2582-TIP3-OH2-OT SOLV-2582-TIP3-H2-HT + 3375 142 8179 8178 8180 # SOLV-2583-TIP3-H1-HT SOLV-2583-TIP3-OH2-OT SOLV-2583-TIP3-H2-HT + 3376 142 8182 8181 8183 # SOLV-2584-TIP3-H1-HT SOLV-2584-TIP3-OH2-OT SOLV-2584-TIP3-H2-HT + 3377 142 8185 8184 8186 # SOLV-2585-TIP3-H1-HT SOLV-2585-TIP3-OH2-OT SOLV-2585-TIP3-H2-HT + 3378 142 8188 8187 8189 # SOLV-2586-TIP3-H1-HT SOLV-2586-TIP3-OH2-OT SOLV-2586-TIP3-H2-HT + 3379 142 8191 8190 8192 # SOLV-2587-TIP3-H1-HT SOLV-2587-TIP3-OH2-OT SOLV-2587-TIP3-H2-HT + 3380 142 8194 8193 8195 # SOLV-2588-TIP3-H1-HT SOLV-2588-TIP3-OH2-OT SOLV-2588-TIP3-H2-HT + 3381 142 8197 8196 8198 # SOLV-2589-TIP3-H1-HT SOLV-2589-TIP3-OH2-OT SOLV-2589-TIP3-H2-HT + 3382 142 8200 8199 8201 # SOLV-2590-TIP3-H1-HT SOLV-2590-TIP3-OH2-OT SOLV-2590-TIP3-H2-HT + 3383 142 8203 8202 8204 # SOLV-2591-TIP3-H1-HT SOLV-2591-TIP3-OH2-OT SOLV-2591-TIP3-H2-HT + 3384 142 8206 8205 8207 # SOLV-2592-TIP3-H1-HT SOLV-2592-TIP3-OH2-OT SOLV-2592-TIP3-H2-HT + 3385 142 8209 8208 8210 # SOLV-2593-TIP3-H1-HT SOLV-2593-TIP3-OH2-OT SOLV-2593-TIP3-H2-HT + 3386 142 8212 8211 8213 # SOLV-2594-TIP3-H1-HT SOLV-2594-TIP3-OH2-OT SOLV-2594-TIP3-H2-HT + 3387 142 8215 8214 8216 # SOLV-2595-TIP3-H1-HT SOLV-2595-TIP3-OH2-OT SOLV-2595-TIP3-H2-HT + 3388 142 8218 8217 8219 # SOLV-2596-TIP3-H1-HT SOLV-2596-TIP3-OH2-OT SOLV-2596-TIP3-H2-HT + 3389 142 8221 8220 8222 # SOLV-2597-TIP3-H1-HT SOLV-2597-TIP3-OH2-OT SOLV-2597-TIP3-H2-HT + 3390 142 8224 8223 8225 # SOLV-2598-TIP3-H1-HT SOLV-2598-TIP3-OH2-OT SOLV-2598-TIP3-H2-HT + 3391 142 8227 8226 8228 # SOLV-2599-TIP3-H1-HT SOLV-2599-TIP3-OH2-OT SOLV-2599-TIP3-H2-HT + 3392 142 8230 8229 8231 # SOLV-2600-TIP3-H1-HT SOLV-2600-TIP3-OH2-OT SOLV-2600-TIP3-H2-HT + 3393 142 8233 8232 8234 # SOLV-2601-TIP3-H1-HT SOLV-2601-TIP3-OH2-OT SOLV-2601-TIP3-H2-HT + 3394 142 8236 8235 8237 # SOLV-2602-TIP3-H1-HT SOLV-2602-TIP3-OH2-OT SOLV-2602-TIP3-H2-HT + 3395 142 8239 8238 8240 # SOLV-2603-TIP3-H1-HT SOLV-2603-TIP3-OH2-OT SOLV-2603-TIP3-H2-HT + 3396 142 8242 8241 8243 # SOLV-2604-TIP3-H1-HT SOLV-2604-TIP3-OH2-OT SOLV-2604-TIP3-H2-HT + 3397 142 8245 8244 8246 # SOLV-2605-TIP3-H1-HT SOLV-2605-TIP3-OH2-OT SOLV-2605-TIP3-H2-HT + 3398 142 8248 8247 8249 # SOLV-2606-TIP3-H1-HT SOLV-2606-TIP3-OH2-OT SOLV-2606-TIP3-H2-HT + 3399 142 8251 8250 8252 # SOLV-2607-TIP3-H1-HT SOLV-2607-TIP3-OH2-OT SOLV-2607-TIP3-H2-HT + 3400 142 8254 8253 8255 # SOLV-2608-TIP3-H1-HT SOLV-2608-TIP3-OH2-OT SOLV-2608-TIP3-H2-HT + 3401 142 8257 8256 8258 # SOLV-2609-TIP3-H1-HT SOLV-2609-TIP3-OH2-OT SOLV-2609-TIP3-H2-HT + 3402 142 8260 8259 8261 # SOLV-2610-TIP3-H1-HT SOLV-2610-TIP3-OH2-OT SOLV-2610-TIP3-H2-HT + 3403 142 8263 8262 8264 # SOLV-2611-TIP3-H1-HT SOLV-2611-TIP3-OH2-OT SOLV-2611-TIP3-H2-HT + 3404 142 8266 8265 8267 # SOLV-2612-TIP3-H1-HT SOLV-2612-TIP3-OH2-OT SOLV-2612-TIP3-H2-HT + 3405 142 8269 8268 8270 # SOLV-2613-TIP3-H1-HT SOLV-2613-TIP3-OH2-OT SOLV-2613-TIP3-H2-HT + 3406 142 8272 8271 8273 # SOLV-2614-TIP3-H1-HT SOLV-2614-TIP3-OH2-OT SOLV-2614-TIP3-H2-HT + 3407 142 8275 8274 8276 # SOLV-2615-TIP3-H1-HT SOLV-2615-TIP3-OH2-OT SOLV-2615-TIP3-H2-HT + 3408 142 8278 8277 8279 # SOLV-2616-TIP3-H1-HT SOLV-2616-TIP3-OH2-OT SOLV-2616-TIP3-H2-HT + 3409 142 8281 8280 8282 # SOLV-2617-TIP3-H1-HT SOLV-2617-TIP3-OH2-OT SOLV-2617-TIP3-H2-HT + 3410 142 8284 8283 8285 # SOLV-2618-TIP3-H1-HT SOLV-2618-TIP3-OH2-OT SOLV-2618-TIP3-H2-HT + 3411 142 8287 8286 8288 # SOLV-2619-TIP3-H1-HT SOLV-2619-TIP3-OH2-OT SOLV-2619-TIP3-H2-HT + 3412 142 8290 8289 8291 # SOLV-2620-TIP3-H1-HT SOLV-2620-TIP3-OH2-OT SOLV-2620-TIP3-H2-HT + 3413 142 8293 8292 8294 # SOLV-2621-TIP3-H1-HT SOLV-2621-TIP3-OH2-OT SOLV-2621-TIP3-H2-HT + 3414 142 8296 8295 8297 # SOLV-2622-TIP3-H1-HT SOLV-2622-TIP3-OH2-OT SOLV-2622-TIP3-H2-HT + 3415 142 8299 8298 8300 # SOLV-2623-TIP3-H1-HT SOLV-2623-TIP3-OH2-OT SOLV-2623-TIP3-H2-HT + 3416 142 8302 8301 8303 # SOLV-2624-TIP3-H1-HT SOLV-2624-TIP3-OH2-OT SOLV-2624-TIP3-H2-HT + 3417 142 8305 8304 8306 # SOLV-2625-TIP3-H1-HT SOLV-2625-TIP3-OH2-OT SOLV-2625-TIP3-H2-HT + 3418 142 8308 8307 8309 # SOLV-2626-TIP3-H1-HT SOLV-2626-TIP3-OH2-OT SOLV-2626-TIP3-H2-HT + 3419 142 8311 8310 8312 # SOLV-2627-TIP3-H1-HT SOLV-2627-TIP3-OH2-OT SOLV-2627-TIP3-H2-HT + 3420 142 8314 8313 8315 # SOLV-2628-TIP3-H1-HT SOLV-2628-TIP3-OH2-OT SOLV-2628-TIP3-H2-HT + 3421 142 8317 8316 8318 # SOLV-2629-TIP3-H1-HT SOLV-2629-TIP3-OH2-OT SOLV-2629-TIP3-H2-HT + 3422 142 8320 8319 8321 # SOLV-2630-TIP3-H1-HT SOLV-2630-TIP3-OH2-OT SOLV-2630-TIP3-H2-HT + 3423 142 8323 8322 8324 # SOLV-2631-TIP3-H1-HT SOLV-2631-TIP3-OH2-OT SOLV-2631-TIP3-H2-HT + 3424 142 8326 8325 8327 # SOLV-2632-TIP3-H1-HT SOLV-2632-TIP3-OH2-OT SOLV-2632-TIP3-H2-HT + 3425 142 8329 8328 8330 # SOLV-2633-TIP3-H1-HT SOLV-2633-TIP3-OH2-OT SOLV-2633-TIP3-H2-HT + 3426 142 8332 8331 8333 # SOLV-2634-TIP3-H1-HT SOLV-2634-TIP3-OH2-OT SOLV-2634-TIP3-H2-HT + 3427 142 8335 8334 8336 # SOLV-2635-TIP3-H1-HT SOLV-2635-TIP3-OH2-OT SOLV-2635-TIP3-H2-HT + 3428 142 8338 8337 8339 # SOLV-2636-TIP3-H1-HT SOLV-2636-TIP3-OH2-OT SOLV-2636-TIP3-H2-HT + 3429 142 8341 8340 8342 # SOLV-2637-TIP3-H1-HT SOLV-2637-TIP3-OH2-OT SOLV-2637-TIP3-H2-HT + 3430 142 8344 8343 8345 # SOLV-2638-TIP3-H1-HT SOLV-2638-TIP3-OH2-OT SOLV-2638-TIP3-H2-HT + 3431 142 8347 8346 8348 # SOLV-2639-TIP3-H1-HT SOLV-2639-TIP3-OH2-OT SOLV-2639-TIP3-H2-HT + 3432 142 8350 8349 8351 # SOLV-2640-TIP3-H1-HT SOLV-2640-TIP3-OH2-OT SOLV-2640-TIP3-H2-HT + 3433 142 8353 8352 8354 # SOLV-2641-TIP3-H1-HT SOLV-2641-TIP3-OH2-OT SOLV-2641-TIP3-H2-HT + 3434 142 8356 8355 8357 # SOLV-2642-TIP3-H1-HT SOLV-2642-TIP3-OH2-OT SOLV-2642-TIP3-H2-HT + 3435 142 8359 8358 8360 # SOLV-2643-TIP3-H1-HT SOLV-2643-TIP3-OH2-OT SOLV-2643-TIP3-H2-HT + 3436 142 8362 8361 8363 # SOLV-2644-TIP3-H1-HT SOLV-2644-TIP3-OH2-OT SOLV-2644-TIP3-H2-HT + 3437 142 8365 8364 8366 # SOLV-2645-TIP3-H1-HT SOLV-2645-TIP3-OH2-OT SOLV-2645-TIP3-H2-HT + 3438 142 8368 8367 8369 # SOLV-2646-TIP3-H1-HT SOLV-2646-TIP3-OH2-OT SOLV-2646-TIP3-H2-HT + 3439 142 8371 8370 8372 # SOLV-2647-TIP3-H1-HT SOLV-2647-TIP3-OH2-OT SOLV-2647-TIP3-H2-HT + 3440 142 8374 8373 8375 # SOLV-2648-TIP3-H1-HT SOLV-2648-TIP3-OH2-OT SOLV-2648-TIP3-H2-HT + 3441 142 8377 8376 8378 # SOLV-2649-TIP3-H1-HT SOLV-2649-TIP3-OH2-OT SOLV-2649-TIP3-H2-HT + 3442 142 8380 8379 8381 # SOLV-2650-TIP3-H1-HT SOLV-2650-TIP3-OH2-OT SOLV-2650-TIP3-H2-HT + 3443 142 8383 8382 8384 # SOLV-2651-TIP3-H1-HT SOLV-2651-TIP3-OH2-OT SOLV-2651-TIP3-H2-HT + 3444 142 8386 8385 8387 # SOLV-2652-TIP3-H1-HT SOLV-2652-TIP3-OH2-OT SOLV-2652-TIP3-H2-HT + 3445 142 8389 8388 8390 # SOLV-2653-TIP3-H1-HT SOLV-2653-TIP3-OH2-OT SOLV-2653-TIP3-H2-HT + 3446 142 8392 8391 8393 # SOLV-2654-TIP3-H1-HT SOLV-2654-TIP3-OH2-OT SOLV-2654-TIP3-H2-HT + 3447 142 8395 8394 8396 # SOLV-2655-TIP3-H1-HT SOLV-2655-TIP3-OH2-OT SOLV-2655-TIP3-H2-HT + 3448 142 8398 8397 8399 # SOLV-2656-TIP3-H1-HT SOLV-2656-TIP3-OH2-OT SOLV-2656-TIP3-H2-HT + 3449 142 8401 8400 8402 # SOLV-2657-TIP3-H1-HT SOLV-2657-TIP3-OH2-OT SOLV-2657-TIP3-H2-HT + 3450 142 8404 8403 8405 # SOLV-2658-TIP3-H1-HT SOLV-2658-TIP3-OH2-OT SOLV-2658-TIP3-H2-HT + 3451 142 8407 8406 8408 # SOLV-2659-TIP3-H1-HT SOLV-2659-TIP3-OH2-OT SOLV-2659-TIP3-H2-HT + 3452 142 8410 8409 8411 # SOLV-2660-TIP3-H1-HT SOLV-2660-TIP3-OH2-OT SOLV-2660-TIP3-H2-HT + 3453 142 8413 8412 8414 # SOLV-2661-TIP3-H1-HT SOLV-2661-TIP3-OH2-OT SOLV-2661-TIP3-H2-HT + 3454 142 8416 8415 8417 # SOLV-2662-TIP3-H1-HT SOLV-2662-TIP3-OH2-OT SOLV-2662-TIP3-H2-HT + 3455 142 8419 8418 8420 # SOLV-2663-TIP3-H1-HT SOLV-2663-TIP3-OH2-OT SOLV-2663-TIP3-H2-HT + 3456 142 8422 8421 8423 # SOLV-2664-TIP3-H1-HT SOLV-2664-TIP3-OH2-OT SOLV-2664-TIP3-H2-HT + 3457 142 8425 8424 8426 # SOLV-2665-TIP3-H1-HT SOLV-2665-TIP3-OH2-OT SOLV-2665-TIP3-H2-HT + 3458 142 8428 8427 8429 # SOLV-2666-TIP3-H1-HT SOLV-2666-TIP3-OH2-OT SOLV-2666-TIP3-H2-HT + 3459 142 8431 8430 8432 # SOLV-2667-TIP3-H1-HT SOLV-2667-TIP3-OH2-OT SOLV-2667-TIP3-H2-HT + 3460 142 8434 8433 8435 # SOLV-2668-TIP3-H1-HT SOLV-2668-TIP3-OH2-OT SOLV-2668-TIP3-H2-HT + 3461 142 8437 8436 8438 # SOLV-2669-TIP3-H1-HT SOLV-2669-TIP3-OH2-OT SOLV-2669-TIP3-H2-HT + 3462 142 8440 8439 8441 # SOLV-2670-TIP3-H1-HT SOLV-2670-TIP3-OH2-OT SOLV-2670-TIP3-H2-HT + 3463 142 8443 8442 8444 # SOLV-2671-TIP3-H1-HT SOLV-2671-TIP3-OH2-OT SOLV-2671-TIP3-H2-HT + 3464 142 8446 8445 8447 # SOLV-2672-TIP3-H1-HT SOLV-2672-TIP3-OH2-OT SOLV-2672-TIP3-H2-HT + 3465 142 8449 8448 8450 # SOLV-2673-TIP3-H1-HT SOLV-2673-TIP3-OH2-OT SOLV-2673-TIP3-H2-HT + 3466 142 8452 8451 8453 # SOLV-2674-TIP3-H1-HT SOLV-2674-TIP3-OH2-OT SOLV-2674-TIP3-H2-HT + 3467 142 8455 8454 8456 # SOLV-2675-TIP3-H1-HT SOLV-2675-TIP3-OH2-OT SOLV-2675-TIP3-H2-HT + 3468 142 8458 8457 8459 # SOLV-2676-TIP3-H1-HT SOLV-2676-TIP3-OH2-OT SOLV-2676-TIP3-H2-HT + 3469 142 8461 8460 8462 # SOLV-2677-TIP3-H1-HT SOLV-2677-TIP3-OH2-OT SOLV-2677-TIP3-H2-HT + 3470 142 8464 8463 8465 # SOLV-2678-TIP3-H1-HT SOLV-2678-TIP3-OH2-OT SOLV-2678-TIP3-H2-HT + 3471 142 8467 8466 8468 # SOLV-2679-TIP3-H1-HT SOLV-2679-TIP3-OH2-OT SOLV-2679-TIP3-H2-HT + 3472 142 8470 8469 8471 # SOLV-2680-TIP3-H1-HT SOLV-2680-TIP3-OH2-OT SOLV-2680-TIP3-H2-HT + 3473 142 8473 8472 8474 # SOLV-2681-TIP3-H1-HT SOLV-2681-TIP3-OH2-OT SOLV-2681-TIP3-H2-HT + 3474 142 8476 8475 8477 # SOLV-2682-TIP3-H1-HT SOLV-2682-TIP3-OH2-OT SOLV-2682-TIP3-H2-HT + 3475 142 8479 8478 8480 # SOLV-2683-TIP3-H1-HT SOLV-2683-TIP3-OH2-OT SOLV-2683-TIP3-H2-HT + 3476 142 8482 8481 8483 # SOLV-2684-TIP3-H1-HT SOLV-2684-TIP3-OH2-OT SOLV-2684-TIP3-H2-HT + 3477 142 8485 8484 8486 # SOLV-2685-TIP3-H1-HT SOLV-2685-TIP3-OH2-OT SOLV-2685-TIP3-H2-HT + 3478 142 8488 8487 8489 # SOLV-2686-TIP3-H1-HT SOLV-2686-TIP3-OH2-OT SOLV-2686-TIP3-H2-HT + 3479 142 8491 8490 8492 # SOLV-2687-TIP3-H1-HT SOLV-2687-TIP3-OH2-OT SOLV-2687-TIP3-H2-HT + 3480 142 8494 8493 8495 # SOLV-2688-TIP3-H1-HT SOLV-2688-TIP3-OH2-OT SOLV-2688-TIP3-H2-HT + 3481 142 8497 8496 8498 # SOLV-2689-TIP3-H1-HT SOLV-2689-TIP3-OH2-OT SOLV-2689-TIP3-H2-HT + 3482 142 8500 8499 8501 # SOLV-2690-TIP3-H1-HT SOLV-2690-TIP3-OH2-OT SOLV-2690-TIP3-H2-HT + 3483 142 8503 8502 8504 # SOLV-2691-TIP3-H1-HT SOLV-2691-TIP3-OH2-OT SOLV-2691-TIP3-H2-HT + 3484 142 8506 8505 8507 # SOLV-2692-TIP3-H1-HT SOLV-2692-TIP3-OH2-OT SOLV-2692-TIP3-H2-HT + 3485 142 8509 8508 8510 # SOLV-2693-TIP3-H1-HT SOLV-2693-TIP3-OH2-OT SOLV-2693-TIP3-H2-HT + 3486 142 8512 8511 8513 # SOLV-2694-TIP3-H1-HT SOLV-2694-TIP3-OH2-OT SOLV-2694-TIP3-H2-HT + 3487 142 8515 8514 8516 # SOLV-2695-TIP3-H1-HT SOLV-2695-TIP3-OH2-OT SOLV-2695-TIP3-H2-HT + 3488 142 8518 8517 8519 # SOLV-2696-TIP3-H1-HT SOLV-2696-TIP3-OH2-OT SOLV-2696-TIP3-H2-HT + 3489 142 8521 8520 8522 # SOLV-2697-TIP3-H1-HT SOLV-2697-TIP3-OH2-OT SOLV-2697-TIP3-H2-HT + 3490 142 8524 8523 8525 # SOLV-2698-TIP3-H1-HT SOLV-2698-TIP3-OH2-OT SOLV-2698-TIP3-H2-HT + 3491 142 8527 8526 8528 # SOLV-2699-TIP3-H1-HT SOLV-2699-TIP3-OH2-OT SOLV-2699-TIP3-H2-HT + 3492 142 8530 8529 8531 # SOLV-2700-TIP3-H1-HT SOLV-2700-TIP3-OH2-OT SOLV-2700-TIP3-H2-HT + 3493 142 8533 8532 8534 # SOLV-2701-TIP3-H1-HT SOLV-2701-TIP3-OH2-OT SOLV-2701-TIP3-H2-HT + 3494 142 8536 8535 8537 # SOLV-2702-TIP3-H1-HT SOLV-2702-TIP3-OH2-OT SOLV-2702-TIP3-H2-HT + 3495 142 8539 8538 8540 # SOLV-2703-TIP3-H1-HT SOLV-2703-TIP3-OH2-OT SOLV-2703-TIP3-H2-HT + 3496 142 8542 8541 8543 # SOLV-2704-TIP3-H1-HT SOLV-2704-TIP3-OH2-OT SOLV-2704-TIP3-H2-HT + 3497 142 8545 8544 8546 # SOLV-2705-TIP3-H1-HT SOLV-2705-TIP3-OH2-OT SOLV-2705-TIP3-H2-HT + 3498 142 8548 8547 8549 # SOLV-2706-TIP3-H1-HT SOLV-2706-TIP3-OH2-OT SOLV-2706-TIP3-H2-HT + 3499 142 8551 8550 8552 # SOLV-2707-TIP3-H1-HT SOLV-2707-TIP3-OH2-OT SOLV-2707-TIP3-H2-HT + 3500 142 8554 8553 8555 # SOLV-2708-TIP3-H1-HT SOLV-2708-TIP3-OH2-OT SOLV-2708-TIP3-H2-HT + 3501 142 8557 8556 8558 # SOLV-2709-TIP3-H1-HT SOLV-2709-TIP3-OH2-OT SOLV-2709-TIP3-H2-HT + 3502 142 8560 8559 8561 # SOLV-2710-TIP3-H1-HT SOLV-2710-TIP3-OH2-OT SOLV-2710-TIP3-H2-HT + 3503 142 8563 8562 8564 # SOLV-2711-TIP3-H1-HT SOLV-2711-TIP3-OH2-OT SOLV-2711-TIP3-H2-HT + 3504 142 8566 8565 8567 # SOLV-2712-TIP3-H1-HT SOLV-2712-TIP3-OH2-OT SOLV-2712-TIP3-H2-HT + 3505 142 8569 8568 8570 # SOLV-2713-TIP3-H1-HT SOLV-2713-TIP3-OH2-OT SOLV-2713-TIP3-H2-HT + 3506 142 8572 8571 8573 # SOLV-2714-TIP3-H1-HT SOLV-2714-TIP3-OH2-OT SOLV-2714-TIP3-H2-HT + 3507 142 8575 8574 8576 # SOLV-2715-TIP3-H1-HT SOLV-2715-TIP3-OH2-OT SOLV-2715-TIP3-H2-HT + 3508 142 8578 8577 8579 # SOLV-2716-TIP3-H1-HT SOLV-2716-TIP3-OH2-OT SOLV-2716-TIP3-H2-HT + 3509 142 8581 8580 8582 # SOLV-2717-TIP3-H1-HT SOLV-2717-TIP3-OH2-OT SOLV-2717-TIP3-H2-HT + 3510 142 8584 8583 8585 # SOLV-2718-TIP3-H1-HT SOLV-2718-TIP3-OH2-OT SOLV-2718-TIP3-H2-HT + 3511 142 8587 8586 8588 # SOLV-2719-TIP3-H1-HT SOLV-2719-TIP3-OH2-OT SOLV-2719-TIP3-H2-HT + 3512 142 8590 8589 8591 # SOLV-2720-TIP3-H1-HT SOLV-2720-TIP3-OH2-OT SOLV-2720-TIP3-H2-HT + 3513 142 8593 8592 8594 # SOLV-2721-TIP3-H1-HT SOLV-2721-TIP3-OH2-OT SOLV-2721-TIP3-H2-HT + 3514 142 8596 8595 8597 # SOLV-2722-TIP3-H1-HT SOLV-2722-TIP3-OH2-OT SOLV-2722-TIP3-H2-HT + 3515 142 8599 8598 8600 # SOLV-2723-TIP3-H1-HT SOLV-2723-TIP3-OH2-OT SOLV-2723-TIP3-H2-HT + 3516 142 8602 8601 8603 # SOLV-2724-TIP3-H1-HT SOLV-2724-TIP3-OH2-OT SOLV-2724-TIP3-H2-HT + 3517 142 8605 8604 8606 # SOLV-2725-TIP3-H1-HT SOLV-2725-TIP3-OH2-OT SOLV-2725-TIP3-H2-HT + 3518 142 8608 8607 8609 # SOLV-2726-TIP3-H1-HT SOLV-2726-TIP3-OH2-OT SOLV-2726-TIP3-H2-HT + 3519 142 8611 8610 8612 # SOLV-2727-TIP3-H1-HT SOLV-2727-TIP3-OH2-OT SOLV-2727-TIP3-H2-HT + 3520 142 8614 8613 8615 # SOLV-2728-TIP3-H1-HT SOLV-2728-TIP3-OH2-OT SOLV-2728-TIP3-H2-HT + 3521 142 8617 8616 8618 # SOLV-2729-TIP3-H1-HT SOLV-2729-TIP3-OH2-OT SOLV-2729-TIP3-H2-HT + 3522 142 8620 8619 8621 # SOLV-2730-TIP3-H1-HT SOLV-2730-TIP3-OH2-OT SOLV-2730-TIP3-H2-HT + 3523 142 8623 8622 8624 # SOLV-2731-TIP3-H1-HT SOLV-2731-TIP3-OH2-OT SOLV-2731-TIP3-H2-HT + 3524 142 8626 8625 8627 # SOLV-2732-TIP3-H1-HT SOLV-2732-TIP3-OH2-OT SOLV-2732-TIP3-H2-HT + 3525 142 8629 8628 8630 # SOLV-2733-TIP3-H1-HT SOLV-2733-TIP3-OH2-OT SOLV-2733-TIP3-H2-HT + 3526 142 8632 8631 8633 # SOLV-2734-TIP3-H1-HT SOLV-2734-TIP3-OH2-OT SOLV-2734-TIP3-H2-HT + 3527 142 8635 8634 8636 # SOLV-2735-TIP3-H1-HT SOLV-2735-TIP3-OH2-OT SOLV-2735-TIP3-H2-HT + 3528 142 8638 8637 8639 # SOLV-2736-TIP3-H1-HT SOLV-2736-TIP3-OH2-OT SOLV-2736-TIP3-H2-HT + 3529 142 8641 8640 8642 # SOLV-2737-TIP3-H1-HT SOLV-2737-TIP3-OH2-OT SOLV-2737-TIP3-H2-HT + 3530 142 8644 8643 8645 # SOLV-2738-TIP3-H1-HT SOLV-2738-TIP3-OH2-OT SOLV-2738-TIP3-H2-HT + 3531 142 8647 8646 8648 # SOLV-2739-TIP3-H1-HT SOLV-2739-TIP3-OH2-OT SOLV-2739-TIP3-H2-HT + 3532 142 8650 8649 8651 # SOLV-2740-TIP3-H1-HT SOLV-2740-TIP3-OH2-OT SOLV-2740-TIP3-H2-HT + 3533 142 8653 8652 8654 # SOLV-2741-TIP3-H1-HT SOLV-2741-TIP3-OH2-OT SOLV-2741-TIP3-H2-HT + 3534 142 8656 8655 8657 # SOLV-2742-TIP3-H1-HT SOLV-2742-TIP3-OH2-OT SOLV-2742-TIP3-H2-HT + 3535 142 8659 8658 8660 # SOLV-2743-TIP3-H1-HT SOLV-2743-TIP3-OH2-OT SOLV-2743-TIP3-H2-HT + 3536 142 8662 8661 8663 # SOLV-2744-TIP3-H1-HT SOLV-2744-TIP3-OH2-OT SOLV-2744-TIP3-H2-HT + 3537 142 8665 8664 8666 # SOLV-2745-TIP3-H1-HT SOLV-2745-TIP3-OH2-OT SOLV-2745-TIP3-H2-HT + 3538 142 8668 8667 8669 # SOLV-2746-TIP3-H1-HT SOLV-2746-TIP3-OH2-OT SOLV-2746-TIP3-H2-HT + 3539 142 8671 8670 8672 # SOLV-2747-TIP3-H1-HT SOLV-2747-TIP3-OH2-OT SOLV-2747-TIP3-H2-HT + 3540 142 8674 8673 8675 # SOLV-2748-TIP3-H1-HT SOLV-2748-TIP3-OH2-OT SOLV-2748-TIP3-H2-HT + 3541 142 8677 8676 8678 # SOLV-2749-TIP3-H1-HT SOLV-2749-TIP3-OH2-OT SOLV-2749-TIP3-H2-HT + 3542 142 8680 8679 8681 # SOLV-2750-TIP3-H1-HT SOLV-2750-TIP3-OH2-OT SOLV-2750-TIP3-H2-HT + 3543 142 8683 8682 8684 # SOLV-2751-TIP3-H1-HT SOLV-2751-TIP3-OH2-OT SOLV-2751-TIP3-H2-HT + 3544 142 8686 8685 8687 # SOLV-2752-TIP3-H1-HT SOLV-2752-TIP3-OH2-OT SOLV-2752-TIP3-H2-HT + 3545 142 8689 8688 8690 # SOLV-2753-TIP3-H1-HT SOLV-2753-TIP3-OH2-OT SOLV-2753-TIP3-H2-HT + 3546 142 8692 8691 8693 # SOLV-2754-TIP3-H1-HT SOLV-2754-TIP3-OH2-OT SOLV-2754-TIP3-H2-HT + 3547 142 8695 8694 8696 # SOLV-2755-TIP3-H1-HT SOLV-2755-TIP3-OH2-OT SOLV-2755-TIP3-H2-HT + 3548 142 8698 8697 8699 # SOLV-2756-TIP3-H1-HT SOLV-2756-TIP3-OH2-OT SOLV-2756-TIP3-H2-HT + 3549 142 8701 8700 8702 # SOLV-2757-TIP3-H1-HT SOLV-2757-TIP3-OH2-OT SOLV-2757-TIP3-H2-HT + 3550 142 8704 8703 8705 # SOLV-2758-TIP3-H1-HT SOLV-2758-TIP3-OH2-OT SOLV-2758-TIP3-H2-HT + 3551 142 8707 8706 8708 # SOLV-2759-TIP3-H1-HT SOLV-2759-TIP3-OH2-OT SOLV-2759-TIP3-H2-HT + 3552 142 8710 8709 8711 # SOLV-2760-TIP3-H1-HT SOLV-2760-TIP3-OH2-OT SOLV-2760-TIP3-H2-HT + 3553 142 8713 8712 8714 # SOLV-2761-TIP3-H1-HT SOLV-2761-TIP3-OH2-OT SOLV-2761-TIP3-H2-HT + 3554 142 8716 8715 8717 # SOLV-2762-TIP3-H1-HT SOLV-2762-TIP3-OH2-OT SOLV-2762-TIP3-H2-HT + 3555 142 8719 8718 8720 # SOLV-2763-TIP3-H1-HT SOLV-2763-TIP3-OH2-OT SOLV-2763-TIP3-H2-HT + 3556 142 8722 8721 8723 # SOLV-2764-TIP3-H1-HT SOLV-2764-TIP3-OH2-OT SOLV-2764-TIP3-H2-HT + 3557 142 8725 8724 8726 # SOLV-2765-TIP3-H1-HT SOLV-2765-TIP3-OH2-OT SOLV-2765-TIP3-H2-HT + 3558 142 8728 8727 8729 # SOLV-2766-TIP3-H1-HT SOLV-2766-TIP3-OH2-OT SOLV-2766-TIP3-H2-HT + 3559 142 8731 8730 8732 # SOLV-2767-TIP3-H1-HT SOLV-2767-TIP3-OH2-OT SOLV-2767-TIP3-H2-HT + 3560 142 8734 8733 8735 # SOLV-2768-TIP3-H1-HT SOLV-2768-TIP3-OH2-OT SOLV-2768-TIP3-H2-HT + 3561 142 8737 8736 8738 # SOLV-2769-TIP3-H1-HT SOLV-2769-TIP3-OH2-OT SOLV-2769-TIP3-H2-HT + 3562 142 8740 8739 8741 # SOLV-2770-TIP3-H1-HT SOLV-2770-TIP3-OH2-OT SOLV-2770-TIP3-H2-HT + 3563 142 8743 8742 8744 # SOLV-2771-TIP3-H1-HT SOLV-2771-TIP3-OH2-OT SOLV-2771-TIP3-H2-HT + 3564 142 8746 8745 8747 # SOLV-2772-TIP3-H1-HT SOLV-2772-TIP3-OH2-OT SOLV-2772-TIP3-H2-HT + 3565 142 8749 8748 8750 # SOLV-2773-TIP3-H1-HT SOLV-2773-TIP3-OH2-OT SOLV-2773-TIP3-H2-HT + 3566 142 8752 8751 8753 # SOLV-2774-TIP3-H1-HT SOLV-2774-TIP3-OH2-OT SOLV-2774-TIP3-H2-HT + 3567 142 8755 8754 8756 # SOLV-2775-TIP3-H1-HT SOLV-2775-TIP3-OH2-OT SOLV-2775-TIP3-H2-HT + 3568 142 8758 8757 8759 # SOLV-2776-TIP3-H1-HT SOLV-2776-TIP3-OH2-OT SOLV-2776-TIP3-H2-HT + 3569 142 8761 8760 8762 # SOLV-2777-TIP3-H1-HT SOLV-2777-TIP3-OH2-OT SOLV-2777-TIP3-H2-HT + 3570 142 8764 8763 8765 # SOLV-2778-TIP3-H1-HT SOLV-2778-TIP3-OH2-OT SOLV-2778-TIP3-H2-HT + 3571 142 8767 8766 8768 # SOLV-2779-TIP3-H1-HT SOLV-2779-TIP3-OH2-OT SOLV-2779-TIP3-H2-HT + 3572 142 8770 8769 8771 # SOLV-2780-TIP3-H1-HT SOLV-2780-TIP3-OH2-OT SOLV-2780-TIP3-H2-HT + 3573 142 8773 8772 8774 # SOLV-2781-TIP3-H1-HT SOLV-2781-TIP3-OH2-OT SOLV-2781-TIP3-H2-HT + 3574 142 8776 8775 8777 # SOLV-2782-TIP3-H1-HT SOLV-2782-TIP3-OH2-OT SOLV-2782-TIP3-H2-HT + 3575 142 8779 8778 8780 # SOLV-2783-TIP3-H1-HT SOLV-2783-TIP3-OH2-OT SOLV-2783-TIP3-H2-HT + 3576 142 8782 8781 8783 # SOLV-2784-TIP3-H1-HT SOLV-2784-TIP3-OH2-OT SOLV-2784-TIP3-H2-HT + 3577 142 8785 8784 8786 # SOLV-2785-TIP3-H1-HT SOLV-2785-TIP3-OH2-OT SOLV-2785-TIP3-H2-HT + 3578 142 8788 8787 8789 # SOLV-2786-TIP3-H1-HT SOLV-2786-TIP3-OH2-OT SOLV-2786-TIP3-H2-HT + 3579 142 8791 8790 8792 # SOLV-2787-TIP3-H1-HT SOLV-2787-TIP3-OH2-OT SOLV-2787-TIP3-H2-HT + 3580 142 8794 8793 8795 # SOLV-2788-TIP3-H1-HT SOLV-2788-TIP3-OH2-OT SOLV-2788-TIP3-H2-HT + 3581 142 8797 8796 8798 # SOLV-2789-TIP3-H1-HT SOLV-2789-TIP3-OH2-OT SOLV-2789-TIP3-H2-HT + 3582 142 8800 8799 8801 # SOLV-2790-TIP3-H1-HT SOLV-2790-TIP3-OH2-OT SOLV-2790-TIP3-H2-HT + 3583 142 8803 8802 8804 # SOLV-2791-TIP3-H1-HT SOLV-2791-TIP3-OH2-OT SOLV-2791-TIP3-H2-HT + 3584 142 8806 8805 8807 # SOLV-2792-TIP3-H1-HT SOLV-2792-TIP3-OH2-OT SOLV-2792-TIP3-H2-HT + 3585 142 8809 8808 8810 # SOLV-2793-TIP3-H1-HT SOLV-2793-TIP3-OH2-OT SOLV-2793-TIP3-H2-HT + 3586 142 8812 8811 8813 # SOLV-2794-TIP3-H1-HT SOLV-2794-TIP3-OH2-OT SOLV-2794-TIP3-H2-HT + 3587 142 8815 8814 8816 # SOLV-2795-TIP3-H1-HT SOLV-2795-TIP3-OH2-OT SOLV-2795-TIP3-H2-HT + 3588 142 8818 8817 8819 # SOLV-2796-TIP3-H1-HT SOLV-2796-TIP3-OH2-OT SOLV-2796-TIP3-H2-HT + 3589 142 8821 8820 8822 # SOLV-2797-TIP3-H1-HT SOLV-2797-TIP3-OH2-OT SOLV-2797-TIP3-H2-HT + 3590 142 8824 8823 8825 # SOLV-2798-TIP3-H1-HT SOLV-2798-TIP3-OH2-OT SOLV-2798-TIP3-H2-HT + 3591 142 8827 8826 8828 # SOLV-2799-TIP3-H1-HT SOLV-2799-TIP3-OH2-OT SOLV-2799-TIP3-H2-HT + 3592 142 8830 8829 8831 # SOLV-2800-TIP3-H1-HT SOLV-2800-TIP3-OH2-OT SOLV-2800-TIP3-H2-HT + 3593 142 8833 8832 8834 # SOLV-2801-TIP3-H1-HT SOLV-2801-TIP3-OH2-OT SOLV-2801-TIP3-H2-HT + 3594 142 8836 8835 8837 # SOLV-2802-TIP3-H1-HT SOLV-2802-TIP3-OH2-OT SOLV-2802-TIP3-H2-HT + 3595 142 8839 8838 8840 # SOLV-2803-TIP3-H1-HT SOLV-2803-TIP3-OH2-OT SOLV-2803-TIP3-H2-HT + 3596 142 8842 8841 8843 # SOLV-2804-TIP3-H1-HT SOLV-2804-TIP3-OH2-OT SOLV-2804-TIP3-H2-HT + 3597 142 8845 8844 8846 # SOLV-2805-TIP3-H1-HT SOLV-2805-TIP3-OH2-OT SOLV-2805-TIP3-H2-HT + 3598 142 8848 8847 8849 # SOLV-2806-TIP3-H1-HT SOLV-2806-TIP3-OH2-OT SOLV-2806-TIP3-H2-HT + 3599 142 8851 8850 8852 # SOLV-2807-TIP3-H1-HT SOLV-2807-TIP3-OH2-OT SOLV-2807-TIP3-H2-HT + 3600 142 8854 8853 8855 # SOLV-2808-TIP3-H1-HT SOLV-2808-TIP3-OH2-OT SOLV-2808-TIP3-H2-HT + 3601 142 8857 8856 8858 # SOLV-2809-TIP3-H1-HT SOLV-2809-TIP3-OH2-OT SOLV-2809-TIP3-H2-HT + 3602 142 8860 8859 8861 # SOLV-2810-TIP3-H1-HT SOLV-2810-TIP3-OH2-OT SOLV-2810-TIP3-H2-HT + 3603 142 8863 8862 8864 # SOLV-2811-TIP3-H1-HT SOLV-2811-TIP3-OH2-OT SOLV-2811-TIP3-H2-HT + 3604 142 8866 8865 8867 # SOLV-2812-TIP3-H1-HT SOLV-2812-TIP3-OH2-OT SOLV-2812-TIP3-H2-HT + 3605 142 8869 8868 8870 # SOLV-2813-TIP3-H1-HT SOLV-2813-TIP3-OH2-OT SOLV-2813-TIP3-H2-HT + 3606 142 8872 8871 8873 # SOLV-2814-TIP3-H1-HT SOLV-2814-TIP3-OH2-OT SOLV-2814-TIP3-H2-HT + 3607 142 8875 8874 8876 # SOLV-2815-TIP3-H1-HT SOLV-2815-TIP3-OH2-OT SOLV-2815-TIP3-H2-HT + 3608 142 8878 8877 8879 # SOLV-2816-TIP3-H1-HT SOLV-2816-TIP3-OH2-OT SOLV-2816-TIP3-H2-HT + 3609 142 8881 8880 8882 # SOLV-2817-TIP3-H1-HT SOLV-2817-TIP3-OH2-OT SOLV-2817-TIP3-H2-HT + 3610 142 8884 8883 8885 # SOLV-2818-TIP3-H1-HT SOLV-2818-TIP3-OH2-OT SOLV-2818-TIP3-H2-HT + 3611 142 8887 8886 8888 # SOLV-2819-TIP3-H1-HT SOLV-2819-TIP3-OH2-OT SOLV-2819-TIP3-H2-HT + 3612 142 8890 8889 8891 # SOLV-2820-TIP3-H1-HT SOLV-2820-TIP3-OH2-OT SOLV-2820-TIP3-H2-HT + 3613 142 8893 8892 8894 # SOLV-2821-TIP3-H1-HT SOLV-2821-TIP3-OH2-OT SOLV-2821-TIP3-H2-HT + 3614 142 8896 8895 8897 # SOLV-2822-TIP3-H1-HT SOLV-2822-TIP3-OH2-OT SOLV-2822-TIP3-H2-HT + 3615 142 8899 8898 8900 # SOLV-2823-TIP3-H1-HT SOLV-2823-TIP3-OH2-OT SOLV-2823-TIP3-H2-HT + 3616 142 8902 8901 8903 # SOLV-2824-TIP3-H1-HT SOLV-2824-TIP3-OH2-OT SOLV-2824-TIP3-H2-HT + 3617 142 8905 8904 8906 # SOLV-2825-TIP3-H1-HT SOLV-2825-TIP3-OH2-OT SOLV-2825-TIP3-H2-HT + 3618 142 8908 8907 8909 # SOLV-2826-TIP3-H1-HT SOLV-2826-TIP3-OH2-OT SOLV-2826-TIP3-H2-HT + 3619 142 8911 8910 8912 # SOLV-2827-TIP3-H1-HT SOLV-2827-TIP3-OH2-OT SOLV-2827-TIP3-H2-HT + 3620 142 8914 8913 8915 # SOLV-2828-TIP3-H1-HT SOLV-2828-TIP3-OH2-OT SOLV-2828-TIP3-H2-HT + 3621 142 8917 8916 8918 # SOLV-2829-TIP3-H1-HT SOLV-2829-TIP3-OH2-OT SOLV-2829-TIP3-H2-HT + 3622 142 8920 8919 8921 # SOLV-2830-TIP3-H1-HT SOLV-2830-TIP3-OH2-OT SOLV-2830-TIP3-H2-HT + 3623 142 8923 8922 8924 # SOLV-2831-TIP3-H1-HT SOLV-2831-TIP3-OH2-OT SOLV-2831-TIP3-H2-HT + 3624 142 8926 8925 8927 # SOLV-2832-TIP3-H1-HT SOLV-2832-TIP3-OH2-OT SOLV-2832-TIP3-H2-HT + 3625 142 8929 8928 8930 # SOLV-2833-TIP3-H1-HT SOLV-2833-TIP3-OH2-OT SOLV-2833-TIP3-H2-HT + 3626 142 8932 8931 8933 # SOLV-2834-TIP3-H1-HT SOLV-2834-TIP3-OH2-OT SOLV-2834-TIP3-H2-HT + 3627 142 8935 8934 8936 # SOLV-2835-TIP3-H1-HT SOLV-2835-TIP3-OH2-OT SOLV-2835-TIP3-H2-HT + 3628 142 8938 8937 8939 # SOLV-2836-TIP3-H1-HT SOLV-2836-TIP3-OH2-OT SOLV-2836-TIP3-H2-HT + 3629 142 8941 8940 8942 # SOLV-2837-TIP3-H1-HT SOLV-2837-TIP3-OH2-OT SOLV-2837-TIP3-H2-HT + 3630 142 8944 8943 8945 # SOLV-2838-TIP3-H1-HT SOLV-2838-TIP3-OH2-OT SOLV-2838-TIP3-H2-HT + 3631 142 8947 8946 8948 # SOLV-2839-TIP3-H1-HT SOLV-2839-TIP3-OH2-OT SOLV-2839-TIP3-H2-HT + 3632 142 8950 8949 8951 # SOLV-2840-TIP3-H1-HT SOLV-2840-TIP3-OH2-OT SOLV-2840-TIP3-H2-HT + 3633 142 8953 8952 8954 # SOLV-2841-TIP3-H1-HT SOLV-2841-TIP3-OH2-OT SOLV-2841-TIP3-H2-HT + 3634 142 8956 8955 8957 # SOLV-2842-TIP3-H1-HT SOLV-2842-TIP3-OH2-OT SOLV-2842-TIP3-H2-HT + 3635 142 8959 8958 8960 # SOLV-2843-TIP3-H1-HT SOLV-2843-TIP3-OH2-OT SOLV-2843-TIP3-H2-HT + 3636 142 8962 8961 8963 # SOLV-2844-TIP3-H1-HT SOLV-2844-TIP3-OH2-OT SOLV-2844-TIP3-H2-HT + 3637 142 8965 8964 8966 # SOLV-2845-TIP3-H1-HT SOLV-2845-TIP3-OH2-OT SOLV-2845-TIP3-H2-HT + 3638 142 8968 8967 8969 # SOLV-2846-TIP3-H1-HT SOLV-2846-TIP3-OH2-OT SOLV-2846-TIP3-H2-HT + 3639 142 8971 8970 8972 # SOLV-2847-TIP3-H1-HT SOLV-2847-TIP3-OH2-OT SOLV-2847-TIP3-H2-HT + 3640 142 8974 8973 8975 # SOLV-2848-TIP3-H1-HT SOLV-2848-TIP3-OH2-OT SOLV-2848-TIP3-H2-HT + 3641 142 8977 8976 8978 # SOLV-2849-TIP3-H1-HT SOLV-2849-TIP3-OH2-OT SOLV-2849-TIP3-H2-HT + 3642 142 8980 8979 8981 # SOLV-2850-TIP3-H1-HT SOLV-2850-TIP3-OH2-OT SOLV-2850-TIP3-H2-HT + 3643 142 8983 8982 8984 # SOLV-2851-TIP3-H1-HT SOLV-2851-TIP3-OH2-OT SOLV-2851-TIP3-H2-HT + 3644 142 8986 8985 8987 # SOLV-2852-TIP3-H1-HT SOLV-2852-TIP3-OH2-OT SOLV-2852-TIP3-H2-HT + 3645 142 8989 8988 8990 # SOLV-2853-TIP3-H1-HT SOLV-2853-TIP3-OH2-OT SOLV-2853-TIP3-H2-HT + 3646 142 8992 8991 8993 # SOLV-2854-TIP3-H1-HT SOLV-2854-TIP3-OH2-OT SOLV-2854-TIP3-H2-HT + 3647 142 8995 8994 8996 # SOLV-2855-TIP3-H1-HT SOLV-2855-TIP3-OH2-OT SOLV-2855-TIP3-H2-HT + 3648 142 8998 8997 8999 # SOLV-2856-TIP3-H1-HT SOLV-2856-TIP3-OH2-OT SOLV-2856-TIP3-H2-HT + 3649 142 9001 9000 9002 # SOLV-2857-TIP3-H1-HT SOLV-2857-TIP3-OH2-OT SOLV-2857-TIP3-H2-HT + 3650 142 9004 9003 9005 # SOLV-2858-TIP3-H1-HT SOLV-2858-TIP3-OH2-OT SOLV-2858-TIP3-H2-HT + 3651 142 9007 9006 9008 # SOLV-2859-TIP3-H1-HT SOLV-2859-TIP3-OH2-OT SOLV-2859-TIP3-H2-HT + 3652 142 9010 9009 9011 # SOLV-2860-TIP3-H1-HT SOLV-2860-TIP3-OH2-OT SOLV-2860-TIP3-H2-HT + 3653 142 9013 9012 9014 # SOLV-2861-TIP3-H1-HT SOLV-2861-TIP3-OH2-OT SOLV-2861-TIP3-H2-HT + 3654 142 9016 9015 9017 # SOLV-2862-TIP3-H1-HT SOLV-2862-TIP3-OH2-OT SOLV-2862-TIP3-H2-HT + 3655 142 9019 9018 9020 # SOLV-2863-TIP3-H1-HT SOLV-2863-TIP3-OH2-OT SOLV-2863-TIP3-H2-HT + 3656 142 9022 9021 9023 # SOLV-2864-TIP3-H1-HT SOLV-2864-TIP3-OH2-OT SOLV-2864-TIP3-H2-HT + 3657 142 9025 9024 9026 # SOLV-2865-TIP3-H1-HT SOLV-2865-TIP3-OH2-OT SOLV-2865-TIP3-H2-HT + 3658 142 9028 9027 9029 # SOLV-2866-TIP3-H1-HT SOLV-2866-TIP3-OH2-OT SOLV-2866-TIP3-H2-HT + 3659 142 9031 9030 9032 # SOLV-2867-TIP3-H1-HT SOLV-2867-TIP3-OH2-OT SOLV-2867-TIP3-H2-HT + 3660 142 9034 9033 9035 # SOLV-2868-TIP3-H1-HT SOLV-2868-TIP3-OH2-OT SOLV-2868-TIP3-H2-HT + 3661 142 9037 9036 9038 # SOLV-2869-TIP3-H1-HT SOLV-2869-TIP3-OH2-OT SOLV-2869-TIP3-H2-HT + 3662 142 9040 9039 9041 # SOLV-2870-TIP3-H1-HT SOLV-2870-TIP3-OH2-OT SOLV-2870-TIP3-H2-HT + 3663 142 9043 9042 9044 # SOLV-2871-TIP3-H1-HT SOLV-2871-TIP3-OH2-OT SOLV-2871-TIP3-H2-HT + 3664 142 9046 9045 9047 # SOLV-2872-TIP3-H1-HT SOLV-2872-TIP3-OH2-OT SOLV-2872-TIP3-H2-HT + 3665 142 9049 9048 9050 # SOLV-2873-TIP3-H1-HT SOLV-2873-TIP3-OH2-OT SOLV-2873-TIP3-H2-HT + 3666 142 9052 9051 9053 # SOLV-2874-TIP3-H1-HT SOLV-2874-TIP3-OH2-OT SOLV-2874-TIP3-H2-HT + 3667 142 9055 9054 9056 # SOLV-2875-TIP3-H1-HT SOLV-2875-TIP3-OH2-OT SOLV-2875-TIP3-H2-HT + 3668 142 9058 9057 9059 # SOLV-2876-TIP3-H1-HT SOLV-2876-TIP3-OH2-OT SOLV-2876-TIP3-H2-HT + 3669 142 9061 9060 9062 # SOLV-2877-TIP3-H1-HT SOLV-2877-TIP3-OH2-OT SOLV-2877-TIP3-H2-HT + 3670 142 9064 9063 9065 # SOLV-2878-TIP3-H1-HT SOLV-2878-TIP3-OH2-OT SOLV-2878-TIP3-H2-HT + 3671 142 9067 9066 9068 # SOLV-2879-TIP3-H1-HT SOLV-2879-TIP3-OH2-OT SOLV-2879-TIP3-H2-HT + 3672 142 9070 9069 9071 # SOLV-2880-TIP3-H1-HT SOLV-2880-TIP3-OH2-OT SOLV-2880-TIP3-H2-HT + 3673 142 9073 9072 9074 # SOLV-2881-TIP3-H1-HT SOLV-2881-TIP3-OH2-OT SOLV-2881-TIP3-H2-HT + 3674 142 9076 9075 9077 # SOLV-2882-TIP3-H1-HT SOLV-2882-TIP3-OH2-OT SOLV-2882-TIP3-H2-HT + 3675 142 9079 9078 9080 # SOLV-2883-TIP3-H1-HT SOLV-2883-TIP3-OH2-OT SOLV-2883-TIP3-H2-HT + 3676 142 9082 9081 9083 # SOLV-2884-TIP3-H1-HT SOLV-2884-TIP3-OH2-OT SOLV-2884-TIP3-H2-HT + 3677 142 9085 9084 9086 # SOLV-2885-TIP3-H1-HT SOLV-2885-TIP3-OH2-OT SOLV-2885-TIP3-H2-HT + 3678 142 9088 9087 9089 # SOLV-2886-TIP3-H1-HT SOLV-2886-TIP3-OH2-OT SOLV-2886-TIP3-H2-HT + 3679 142 9091 9090 9092 # SOLV-2887-TIP3-H1-HT SOLV-2887-TIP3-OH2-OT SOLV-2887-TIP3-H2-HT + 3680 142 9094 9093 9095 # SOLV-2888-TIP3-H1-HT SOLV-2888-TIP3-OH2-OT SOLV-2888-TIP3-H2-HT + 3681 142 9097 9096 9098 # SOLV-2889-TIP3-H1-HT SOLV-2889-TIP3-OH2-OT SOLV-2889-TIP3-H2-HT + 3682 142 9100 9099 9101 # SOLV-2890-TIP3-H1-HT SOLV-2890-TIP3-OH2-OT SOLV-2890-TIP3-H2-HT + 3683 142 9103 9102 9104 # SOLV-2891-TIP3-H1-HT SOLV-2891-TIP3-OH2-OT SOLV-2891-TIP3-H2-HT + 3684 142 9106 9105 9107 # SOLV-2892-TIP3-H1-HT SOLV-2892-TIP3-OH2-OT SOLV-2892-TIP3-H2-HT + 3685 142 9109 9108 9110 # SOLV-2893-TIP3-H1-HT SOLV-2893-TIP3-OH2-OT SOLV-2893-TIP3-H2-HT + 3686 142 9112 9111 9113 # SOLV-2894-TIP3-H1-HT SOLV-2894-TIP3-OH2-OT SOLV-2894-TIP3-H2-HT + 3687 142 9115 9114 9116 # SOLV-2895-TIP3-H1-HT SOLV-2895-TIP3-OH2-OT SOLV-2895-TIP3-H2-HT + 3688 142 9118 9117 9119 # SOLV-2896-TIP3-H1-HT SOLV-2896-TIP3-OH2-OT SOLV-2896-TIP3-H2-HT + 3689 142 9121 9120 9122 # SOLV-2897-TIP3-H1-HT SOLV-2897-TIP3-OH2-OT SOLV-2897-TIP3-H2-HT + 3690 142 9124 9123 9125 # SOLV-2898-TIP3-H1-HT SOLV-2898-TIP3-OH2-OT SOLV-2898-TIP3-H2-HT + 3691 142 9127 9126 9128 # SOLV-2899-TIP3-H1-HT SOLV-2899-TIP3-OH2-OT SOLV-2899-TIP3-H2-HT + 3692 142 9130 9129 9131 # SOLV-2900-TIP3-H1-HT SOLV-2900-TIP3-OH2-OT SOLV-2900-TIP3-H2-HT + 3693 142 9133 9132 9134 # SOLV-2901-TIP3-H1-HT SOLV-2901-TIP3-OH2-OT SOLV-2901-TIP3-H2-HT + 3694 142 9136 9135 9137 # SOLV-2902-TIP3-H1-HT SOLV-2902-TIP3-OH2-OT SOLV-2902-TIP3-H2-HT + 3695 142 9139 9138 9140 # SOLV-2903-TIP3-H1-HT SOLV-2903-TIP3-OH2-OT SOLV-2903-TIP3-H2-HT + 3696 142 9142 9141 9143 # SOLV-2904-TIP3-H1-HT SOLV-2904-TIP3-OH2-OT SOLV-2904-TIP3-H2-HT + 3697 142 9145 9144 9146 # SOLV-2905-TIP3-H1-HT SOLV-2905-TIP3-OH2-OT SOLV-2905-TIP3-H2-HT + 3698 142 9148 9147 9149 # SOLV-2906-TIP3-H1-HT SOLV-2906-TIP3-OH2-OT SOLV-2906-TIP3-H2-HT + 3699 142 9151 9150 9152 # SOLV-2907-TIP3-H1-HT SOLV-2907-TIP3-OH2-OT SOLV-2907-TIP3-H2-HT + 3700 142 9154 9153 9155 # SOLV-2908-TIP3-H1-HT SOLV-2908-TIP3-OH2-OT SOLV-2908-TIP3-H2-HT + 3701 142 9157 9156 9158 # SOLV-2909-TIP3-H1-HT SOLV-2909-TIP3-OH2-OT SOLV-2909-TIP3-H2-HT + 3702 142 9160 9159 9161 # SOLV-2910-TIP3-H1-HT SOLV-2910-TIP3-OH2-OT SOLV-2910-TIP3-H2-HT + 3703 142 9163 9162 9164 # SOLV-2911-TIP3-H1-HT SOLV-2911-TIP3-OH2-OT SOLV-2911-TIP3-H2-HT + 3704 142 9166 9165 9167 # SOLV-2912-TIP3-H1-HT SOLV-2912-TIP3-OH2-OT SOLV-2912-TIP3-H2-HT + 3705 142 9169 9168 9170 # SOLV-2913-TIP3-H1-HT SOLV-2913-TIP3-OH2-OT SOLV-2913-TIP3-H2-HT + 3706 142 9172 9171 9173 # SOLV-2914-TIP3-H1-HT SOLV-2914-TIP3-OH2-OT SOLV-2914-TIP3-H2-HT + 3707 142 9175 9174 9176 # SOLV-2915-TIP3-H1-HT SOLV-2915-TIP3-OH2-OT SOLV-2915-TIP3-H2-HT + 3708 142 9178 9177 9179 # SOLV-2916-TIP3-H1-HT SOLV-2916-TIP3-OH2-OT SOLV-2916-TIP3-H2-HT + 3709 142 9181 9180 9182 # SOLV-2917-TIP3-H1-HT SOLV-2917-TIP3-OH2-OT SOLV-2917-TIP3-H2-HT + 3710 142 9184 9183 9185 # SOLV-2918-TIP3-H1-HT SOLV-2918-TIP3-OH2-OT SOLV-2918-TIP3-H2-HT + 3711 142 9187 9186 9188 # SOLV-2919-TIP3-H1-HT SOLV-2919-TIP3-OH2-OT SOLV-2919-TIP3-H2-HT + 3712 142 9190 9189 9191 # SOLV-2920-TIP3-H1-HT SOLV-2920-TIP3-OH2-OT SOLV-2920-TIP3-H2-HT + 3713 142 9193 9192 9194 # SOLV-2921-TIP3-H1-HT SOLV-2921-TIP3-OH2-OT SOLV-2921-TIP3-H2-HT + 3714 142 9196 9195 9197 # SOLV-2922-TIP3-H1-HT SOLV-2922-TIP3-OH2-OT SOLV-2922-TIP3-H2-HT + 3715 142 9199 9198 9200 # SOLV-2923-TIP3-H1-HT SOLV-2923-TIP3-OH2-OT SOLV-2923-TIP3-H2-HT + 3716 142 9202 9201 9203 # SOLV-2924-TIP3-H1-HT SOLV-2924-TIP3-OH2-OT SOLV-2924-TIP3-H2-HT + 3717 142 9205 9204 9206 # SOLV-2925-TIP3-H1-HT SOLV-2925-TIP3-OH2-OT SOLV-2925-TIP3-H2-HT + 3718 142 9208 9207 9209 # SOLV-2926-TIP3-H1-HT SOLV-2926-TIP3-OH2-OT SOLV-2926-TIP3-H2-HT + 3719 142 9211 9210 9212 # SOLV-2927-TIP3-H1-HT SOLV-2927-TIP3-OH2-OT SOLV-2927-TIP3-H2-HT + 3720 142 9214 9213 9215 # SOLV-2928-TIP3-H1-HT SOLV-2928-TIP3-OH2-OT SOLV-2928-TIP3-H2-HT + 3721 142 9217 9216 9218 # SOLV-2929-TIP3-H1-HT SOLV-2929-TIP3-OH2-OT SOLV-2929-TIP3-H2-HT + 3722 142 9220 9219 9221 # SOLV-2930-TIP3-H1-HT SOLV-2930-TIP3-OH2-OT SOLV-2930-TIP3-H2-HT + 3723 142 9223 9222 9224 # SOLV-2931-TIP3-H1-HT SOLV-2931-TIP3-OH2-OT SOLV-2931-TIP3-H2-HT + 3724 142 9226 9225 9227 # SOLV-2932-TIP3-H1-HT SOLV-2932-TIP3-OH2-OT SOLV-2932-TIP3-H2-HT + 3725 142 9229 9228 9230 # SOLV-2933-TIP3-H1-HT SOLV-2933-TIP3-OH2-OT SOLV-2933-TIP3-H2-HT + 3726 142 9232 9231 9233 # SOLV-2934-TIP3-H1-HT SOLV-2934-TIP3-OH2-OT SOLV-2934-TIP3-H2-HT + 3727 142 9235 9234 9236 # SOLV-2935-TIP3-H1-HT SOLV-2935-TIP3-OH2-OT SOLV-2935-TIP3-H2-HT + 3728 142 9238 9237 9239 # SOLV-2936-TIP3-H1-HT SOLV-2936-TIP3-OH2-OT SOLV-2936-TIP3-H2-HT + 3729 142 9241 9240 9242 # SOLV-2937-TIP3-H1-HT SOLV-2937-TIP3-OH2-OT SOLV-2937-TIP3-H2-HT + 3730 142 9244 9243 9245 # SOLV-2938-TIP3-H1-HT SOLV-2938-TIP3-OH2-OT SOLV-2938-TIP3-H2-HT + 3731 142 9247 9246 9248 # SOLV-2939-TIP3-H1-HT SOLV-2939-TIP3-OH2-OT SOLV-2939-TIP3-H2-HT + 3732 142 9250 9249 9251 # SOLV-2940-TIP3-H1-HT SOLV-2940-TIP3-OH2-OT SOLV-2940-TIP3-H2-HT + 3733 142 9253 9252 9254 # SOLV-2941-TIP3-H1-HT SOLV-2941-TIP3-OH2-OT SOLV-2941-TIP3-H2-HT + 3734 142 9256 9255 9257 # SOLV-2942-TIP3-H1-HT SOLV-2942-TIP3-OH2-OT SOLV-2942-TIP3-H2-HT + 3735 142 9259 9258 9260 # SOLV-2943-TIP3-H1-HT SOLV-2943-TIP3-OH2-OT SOLV-2943-TIP3-H2-HT + 3736 142 9262 9261 9263 # SOLV-2944-TIP3-H1-HT SOLV-2944-TIP3-OH2-OT SOLV-2944-TIP3-H2-HT + 3737 142 9265 9264 9266 # SOLV-2945-TIP3-H1-HT SOLV-2945-TIP3-OH2-OT SOLV-2945-TIP3-H2-HT + 3738 142 9268 9267 9269 # SOLV-2946-TIP3-H1-HT SOLV-2946-TIP3-OH2-OT SOLV-2946-TIP3-H2-HT + 3739 142 9271 9270 9272 # SOLV-2947-TIP3-H1-HT SOLV-2947-TIP3-OH2-OT SOLV-2947-TIP3-H2-HT + 3740 142 9274 9273 9275 # SOLV-2948-TIP3-H1-HT SOLV-2948-TIP3-OH2-OT SOLV-2948-TIP3-H2-HT + 3741 142 9277 9276 9278 # SOLV-2949-TIP3-H1-HT SOLV-2949-TIP3-OH2-OT SOLV-2949-TIP3-H2-HT + 3742 142 9280 9279 9281 # SOLV-2950-TIP3-H1-HT SOLV-2950-TIP3-OH2-OT SOLV-2950-TIP3-H2-HT + 3743 142 9283 9282 9284 # SOLV-2951-TIP3-H1-HT SOLV-2951-TIP3-OH2-OT SOLV-2951-TIP3-H2-HT + 3744 142 9286 9285 9287 # SOLV-2952-TIP3-H1-HT SOLV-2952-TIP3-OH2-OT SOLV-2952-TIP3-H2-HT + 3745 142 9289 9288 9290 # SOLV-2953-TIP3-H1-HT SOLV-2953-TIP3-OH2-OT SOLV-2953-TIP3-H2-HT + 3746 142 9292 9291 9293 # SOLV-2954-TIP3-H1-HT SOLV-2954-TIP3-OH2-OT SOLV-2954-TIP3-H2-HT + 3747 142 9295 9294 9296 # SOLV-2955-TIP3-H1-HT SOLV-2955-TIP3-OH2-OT SOLV-2955-TIP3-H2-HT + 3748 142 9298 9297 9299 # SOLV-2956-TIP3-H1-HT SOLV-2956-TIP3-OH2-OT SOLV-2956-TIP3-H2-HT + 3749 142 9301 9300 9302 # SOLV-2957-TIP3-H1-HT SOLV-2957-TIP3-OH2-OT SOLV-2957-TIP3-H2-HT + 3750 142 9304 9303 9305 # SOLV-2958-TIP3-H1-HT SOLV-2958-TIP3-OH2-OT SOLV-2958-TIP3-H2-HT + 3751 142 9307 9306 9308 # SOLV-2959-TIP3-H1-HT SOLV-2959-TIP3-OH2-OT SOLV-2959-TIP3-H2-HT + 3752 142 9310 9309 9311 # SOLV-2960-TIP3-H1-HT SOLV-2960-TIP3-OH2-OT SOLV-2960-TIP3-H2-HT + 3753 142 9313 9312 9314 # SOLV-2961-TIP3-H1-HT SOLV-2961-TIP3-OH2-OT SOLV-2961-TIP3-H2-HT + 3754 142 9316 9315 9317 # SOLV-2962-TIP3-H1-HT SOLV-2962-TIP3-OH2-OT SOLV-2962-TIP3-H2-HT + 3755 142 9319 9318 9320 # SOLV-2963-TIP3-H1-HT SOLV-2963-TIP3-OH2-OT SOLV-2963-TIP3-H2-HT + 3756 142 9322 9321 9323 # SOLV-2964-TIP3-H1-HT SOLV-2964-TIP3-OH2-OT SOLV-2964-TIP3-H2-HT + 3757 142 9325 9324 9326 # SOLV-2965-TIP3-H1-HT SOLV-2965-TIP3-OH2-OT SOLV-2965-TIP3-H2-HT + 3758 142 9328 9327 9329 # SOLV-2966-TIP3-H1-HT SOLV-2966-TIP3-OH2-OT SOLV-2966-TIP3-H2-HT + 3759 142 9331 9330 9332 # SOLV-2967-TIP3-H1-HT SOLV-2967-TIP3-OH2-OT SOLV-2967-TIP3-H2-HT + 3760 142 9334 9333 9335 # SOLV-2968-TIP3-H1-HT SOLV-2968-TIP3-OH2-OT SOLV-2968-TIP3-H2-HT + 3761 142 9337 9336 9338 # SOLV-2969-TIP3-H1-HT SOLV-2969-TIP3-OH2-OT SOLV-2969-TIP3-H2-HT + 3762 142 9340 9339 9341 # SOLV-2970-TIP3-H1-HT SOLV-2970-TIP3-OH2-OT SOLV-2970-TIP3-H2-HT + 3763 142 9343 9342 9344 # SOLV-2971-TIP3-H1-HT SOLV-2971-TIP3-OH2-OT SOLV-2971-TIP3-H2-HT + 3764 142 9346 9345 9347 # SOLV-2972-TIP3-H1-HT SOLV-2972-TIP3-OH2-OT SOLV-2972-TIP3-H2-HT + 3765 142 9349 9348 9350 # SOLV-2973-TIP3-H1-HT SOLV-2973-TIP3-OH2-OT SOLV-2973-TIP3-H2-HT + 3766 142 9352 9351 9353 # SOLV-2974-TIP3-H1-HT SOLV-2974-TIP3-OH2-OT SOLV-2974-TIP3-H2-HT + 3767 142 9355 9354 9356 # SOLV-2975-TIP3-H1-HT SOLV-2975-TIP3-OH2-OT SOLV-2975-TIP3-H2-HT + 3768 142 9358 9357 9359 # SOLV-2976-TIP3-H1-HT SOLV-2976-TIP3-OH2-OT SOLV-2976-TIP3-H2-HT + 3769 142 9361 9360 9362 # SOLV-2977-TIP3-H1-HT SOLV-2977-TIP3-OH2-OT SOLV-2977-TIP3-H2-HT + 3770 142 9364 9363 9365 # SOLV-2978-TIP3-H1-HT SOLV-2978-TIP3-OH2-OT SOLV-2978-TIP3-H2-HT + 3771 142 9367 9366 9368 # SOLV-2979-TIP3-H1-HT SOLV-2979-TIP3-OH2-OT SOLV-2979-TIP3-H2-HT + 3772 142 9370 9369 9371 # SOLV-2980-TIP3-H1-HT SOLV-2980-TIP3-OH2-OT SOLV-2980-TIP3-H2-HT + 3773 142 9373 9372 9374 # SOLV-2981-TIP3-H1-HT SOLV-2981-TIP3-OH2-OT SOLV-2981-TIP3-H2-HT + 3774 142 9376 9375 9377 # SOLV-2982-TIP3-H1-HT SOLV-2982-TIP3-OH2-OT SOLV-2982-TIP3-H2-HT + 3775 142 9379 9378 9380 # SOLV-2983-TIP3-H1-HT SOLV-2983-TIP3-OH2-OT SOLV-2983-TIP3-H2-HT + 3776 142 9382 9381 9383 # SOLV-2984-TIP3-H1-HT SOLV-2984-TIP3-OH2-OT SOLV-2984-TIP3-H2-HT + 3777 142 9385 9384 9386 # SOLV-2985-TIP3-H1-HT SOLV-2985-TIP3-OH2-OT SOLV-2985-TIP3-H2-HT + 3778 142 9388 9387 9389 # SOLV-2986-TIP3-H1-HT SOLV-2986-TIP3-OH2-OT SOLV-2986-TIP3-H2-HT + 3779 142 9391 9390 9392 # SOLV-2987-TIP3-H1-HT SOLV-2987-TIP3-OH2-OT SOLV-2987-TIP3-H2-HT + 3780 142 9394 9393 9395 # SOLV-2988-TIP3-H1-HT SOLV-2988-TIP3-OH2-OT SOLV-2988-TIP3-H2-HT + 3781 142 9397 9396 9398 # SOLV-2989-TIP3-H1-HT SOLV-2989-TIP3-OH2-OT SOLV-2989-TIP3-H2-HT + 3782 142 9400 9399 9401 # SOLV-2990-TIP3-H1-HT SOLV-2990-TIP3-OH2-OT SOLV-2990-TIP3-H2-HT + 3783 142 9403 9402 9404 # SOLV-2991-TIP3-H1-HT SOLV-2991-TIP3-OH2-OT SOLV-2991-TIP3-H2-HT + 3784 142 9406 9405 9407 # SOLV-2992-TIP3-H1-HT SOLV-2992-TIP3-OH2-OT SOLV-2992-TIP3-H2-HT + 3785 142 9409 9408 9410 # SOLV-2993-TIP3-H1-HT SOLV-2993-TIP3-OH2-OT SOLV-2993-TIP3-H2-HT + 3786 142 9412 9411 9413 # SOLV-2994-TIP3-H1-HT SOLV-2994-TIP3-OH2-OT SOLV-2994-TIP3-H2-HT + 3787 142 9415 9414 9416 # SOLV-2995-TIP3-H1-HT SOLV-2995-TIP3-OH2-OT SOLV-2995-TIP3-H2-HT + 3788 142 9418 9417 9419 # SOLV-2996-TIP3-H1-HT SOLV-2996-TIP3-OH2-OT SOLV-2996-TIP3-H2-HT + 3789 142 9421 9420 9422 # SOLV-2997-TIP3-H1-HT SOLV-2997-TIP3-OH2-OT SOLV-2997-TIP3-H2-HT + 3790 142 9424 9423 9425 # SOLV-2998-TIP3-H1-HT SOLV-2998-TIP3-OH2-OT SOLV-2998-TIP3-H2-HT + 3791 142 9427 9426 9428 # SOLV-2999-TIP3-H1-HT SOLV-2999-TIP3-OH2-OT SOLV-2999-TIP3-H2-HT + 3792 142 9430 9429 9431 # SOLV-3000-TIP3-H1-HT SOLV-3000-TIP3-OH2-OT SOLV-3000-TIP3-H2-HT + 3793 142 9433 9432 9434 # SOLV-3001-TIP3-H1-HT SOLV-3001-TIP3-OH2-OT SOLV-3001-TIP3-H2-HT + 3794 142 9436 9435 9437 # SOLV-3002-TIP3-H1-HT SOLV-3002-TIP3-OH2-OT SOLV-3002-TIP3-H2-HT + 3795 142 9439 9438 9440 # SOLV-3003-TIP3-H1-HT SOLV-3003-TIP3-OH2-OT SOLV-3003-TIP3-H2-HT + 3796 142 9442 9441 9443 # SOLV-3004-TIP3-H1-HT SOLV-3004-TIP3-OH2-OT SOLV-3004-TIP3-H2-HT + 3797 142 9445 9444 9446 # SOLV-3005-TIP3-H1-HT SOLV-3005-TIP3-OH2-OT SOLV-3005-TIP3-H2-HT + 3798 142 9448 9447 9449 # SOLV-3006-TIP3-H1-HT SOLV-3006-TIP3-OH2-OT SOLV-3006-TIP3-H2-HT + 3799 142 9451 9450 9452 # SOLV-3007-TIP3-H1-HT SOLV-3007-TIP3-OH2-OT SOLV-3007-TIP3-H2-HT + 3800 142 9454 9453 9455 # SOLV-3008-TIP3-H1-HT SOLV-3008-TIP3-OH2-OT SOLV-3008-TIP3-H2-HT + 3801 142 9457 9456 9458 # SOLV-3009-TIP3-H1-HT SOLV-3009-TIP3-OH2-OT SOLV-3009-TIP3-H2-HT + 3802 142 9460 9459 9461 # SOLV-3010-TIP3-H1-HT SOLV-3010-TIP3-OH2-OT SOLV-3010-TIP3-H2-HT + 3803 142 9463 9462 9464 # SOLV-3011-TIP3-H1-HT SOLV-3011-TIP3-OH2-OT SOLV-3011-TIP3-H2-HT + 3804 142 9466 9465 9467 # SOLV-3012-TIP3-H1-HT SOLV-3012-TIP3-OH2-OT SOLV-3012-TIP3-H2-HT + 3805 142 9469 9468 9470 # SOLV-3013-TIP3-H1-HT SOLV-3013-TIP3-OH2-OT SOLV-3013-TIP3-H2-HT + 3806 142 9472 9471 9473 # SOLV-3014-TIP3-H1-HT SOLV-3014-TIP3-OH2-OT SOLV-3014-TIP3-H2-HT + 3807 142 9475 9474 9476 # SOLV-3015-TIP3-H1-HT SOLV-3015-TIP3-OH2-OT SOLV-3015-TIP3-H2-HT + 3808 142 9478 9477 9479 # SOLV-3016-TIP3-H1-HT SOLV-3016-TIP3-OH2-OT SOLV-3016-TIP3-H2-HT + 3809 142 9481 9480 9482 # SOLV-3017-TIP3-H1-HT SOLV-3017-TIP3-OH2-OT SOLV-3017-TIP3-H2-HT + 3810 142 9484 9483 9485 # SOLV-3018-TIP3-H1-HT SOLV-3018-TIP3-OH2-OT SOLV-3018-TIP3-H2-HT + 3811 142 9487 9486 9488 # SOLV-3019-TIP3-H1-HT SOLV-3019-TIP3-OH2-OT SOLV-3019-TIP3-H2-HT + 3812 142 9490 9489 9491 # SOLV-3020-TIP3-H1-HT SOLV-3020-TIP3-OH2-OT SOLV-3020-TIP3-H2-HT + 3813 142 9493 9492 9494 # SOLV-3021-TIP3-H1-HT SOLV-3021-TIP3-OH2-OT SOLV-3021-TIP3-H2-HT + 3814 142 9496 9495 9497 # SOLV-3022-TIP3-H1-HT SOLV-3022-TIP3-OH2-OT SOLV-3022-TIP3-H2-HT + 3815 142 9499 9498 9500 # SOLV-3023-TIP3-H1-HT SOLV-3023-TIP3-OH2-OT SOLV-3023-TIP3-H2-HT + 3816 142 9502 9501 9503 # SOLV-3024-TIP3-H1-HT SOLV-3024-TIP3-OH2-OT SOLV-3024-TIP3-H2-HT + 3817 142 9505 9504 9506 # SOLV-3025-TIP3-H1-HT SOLV-3025-TIP3-OH2-OT SOLV-3025-TIP3-H2-HT + 3818 142 9508 9507 9509 # SOLV-3026-TIP3-H1-HT SOLV-3026-TIP3-OH2-OT SOLV-3026-TIP3-H2-HT + 3819 142 9511 9510 9512 # SOLV-3027-TIP3-H1-HT SOLV-3027-TIP3-OH2-OT SOLV-3027-TIP3-H2-HT + 3820 142 9514 9513 9515 # SOLV-3028-TIP3-H1-HT SOLV-3028-TIP3-OH2-OT SOLV-3028-TIP3-H2-HT + 3821 142 9517 9516 9518 # SOLV-3029-TIP3-H1-HT SOLV-3029-TIP3-OH2-OT SOLV-3029-TIP3-H2-HT + 3822 142 9520 9519 9521 # SOLV-3030-TIP3-H1-HT SOLV-3030-TIP3-OH2-OT SOLV-3030-TIP3-H2-HT + 3823 142 9523 9522 9524 # SOLV-3031-TIP3-H1-HT SOLV-3031-TIP3-OH2-OT SOLV-3031-TIP3-H2-HT + 3824 142 9526 9525 9527 # SOLV-3032-TIP3-H1-HT SOLV-3032-TIP3-OH2-OT SOLV-3032-TIP3-H2-HT + 3825 142 9529 9528 9530 # SOLV-3033-TIP3-H1-HT SOLV-3033-TIP3-OH2-OT SOLV-3033-TIP3-H2-HT + 3826 142 9532 9531 9533 # SOLV-3034-TIP3-H1-HT SOLV-3034-TIP3-OH2-OT SOLV-3034-TIP3-H2-HT + 3827 142 9535 9534 9536 # SOLV-3035-TIP3-H1-HT SOLV-3035-TIP3-OH2-OT SOLV-3035-TIP3-H2-HT + 3828 142 9538 9537 9539 # SOLV-3036-TIP3-H1-HT SOLV-3036-TIP3-OH2-OT SOLV-3036-TIP3-H2-HT + 3829 142 9541 9540 9542 # SOLV-3037-TIP3-H1-HT SOLV-3037-TIP3-OH2-OT SOLV-3037-TIP3-H2-HT + 3830 142 9544 9543 9545 # SOLV-3038-TIP3-H1-HT SOLV-3038-TIP3-OH2-OT SOLV-3038-TIP3-H2-HT + 3831 142 9547 9546 9548 # SOLV-3039-TIP3-H1-HT SOLV-3039-TIP3-OH2-OT SOLV-3039-TIP3-H2-HT + 3832 142 9550 9549 9551 # SOLV-3040-TIP3-H1-HT SOLV-3040-TIP3-OH2-OT SOLV-3040-TIP3-H2-HT + 3833 142 9553 9552 9554 # SOLV-3041-TIP3-H1-HT SOLV-3041-TIP3-OH2-OT SOLV-3041-TIP3-H2-HT + 3834 142 9556 9555 9557 # SOLV-3042-TIP3-H1-HT SOLV-3042-TIP3-OH2-OT SOLV-3042-TIP3-H2-HT + 3835 142 9559 9558 9560 # SOLV-3043-TIP3-H1-HT SOLV-3043-TIP3-OH2-OT SOLV-3043-TIP3-H2-HT + 3836 142 9562 9561 9563 # SOLV-3044-TIP3-H1-HT SOLV-3044-TIP3-OH2-OT SOLV-3044-TIP3-H2-HT + 3837 142 9565 9564 9566 # SOLV-3045-TIP3-H1-HT SOLV-3045-TIP3-OH2-OT SOLV-3045-TIP3-H2-HT + 3838 142 9568 9567 9569 # SOLV-3046-TIP3-H1-HT SOLV-3046-TIP3-OH2-OT SOLV-3046-TIP3-H2-HT + 3839 142 9571 9570 9572 # SOLV-3047-TIP3-H1-HT SOLV-3047-TIP3-OH2-OT SOLV-3047-TIP3-H2-HT + 3840 142 9574 9573 9575 # SOLV-3048-TIP3-H1-HT SOLV-3048-TIP3-OH2-OT SOLV-3048-TIP3-H2-HT + 3841 142 9577 9576 9578 # SOLV-3049-TIP3-H1-HT SOLV-3049-TIP3-OH2-OT SOLV-3049-TIP3-H2-HT + 3842 142 9580 9579 9581 # SOLV-3050-TIP3-H1-HT SOLV-3050-TIP3-OH2-OT SOLV-3050-TIP3-H2-HT + 3843 142 9583 9582 9584 # SOLV-3051-TIP3-H1-HT SOLV-3051-TIP3-OH2-OT SOLV-3051-TIP3-H2-HT + 3844 142 9586 9585 9587 # SOLV-3052-TIP3-H1-HT SOLV-3052-TIP3-OH2-OT SOLV-3052-TIP3-H2-HT + 3845 142 9589 9588 9590 # SOLV-3053-TIP3-H1-HT SOLV-3053-TIP3-OH2-OT SOLV-3053-TIP3-H2-HT + 3846 142 9592 9591 9593 # SOLV-3054-TIP3-H1-HT SOLV-3054-TIP3-OH2-OT SOLV-3054-TIP3-H2-HT + 3847 142 9595 9594 9596 # SOLV-3055-TIP3-H1-HT SOLV-3055-TIP3-OH2-OT SOLV-3055-TIP3-H2-HT + 3848 142 9598 9597 9599 # SOLV-3056-TIP3-H1-HT SOLV-3056-TIP3-OH2-OT SOLV-3056-TIP3-H2-HT + 3849 142 9601 9600 9602 # SOLV-3057-TIP3-H1-HT SOLV-3057-TIP3-OH2-OT SOLV-3057-TIP3-H2-HT + 3850 142 9604 9603 9605 # SOLV-3058-TIP3-H1-HT SOLV-3058-TIP3-OH2-OT SOLV-3058-TIP3-H2-HT + 3851 142 9607 9606 9608 # SOLV-3059-TIP3-H1-HT SOLV-3059-TIP3-OH2-OT SOLV-3059-TIP3-H2-HT + 3852 142 9610 9609 9611 # SOLV-3060-TIP3-H1-HT SOLV-3060-TIP3-OH2-OT SOLV-3060-TIP3-H2-HT + 3853 142 9613 9612 9614 # SOLV-3061-TIP3-H1-HT SOLV-3061-TIP3-OH2-OT SOLV-3061-TIP3-H2-HT + 3854 142 9616 9615 9617 # SOLV-3062-TIP3-H1-HT SOLV-3062-TIP3-OH2-OT SOLV-3062-TIP3-H2-HT + 3855 142 9619 9618 9620 # SOLV-3063-TIP3-H1-HT SOLV-3063-TIP3-OH2-OT SOLV-3063-TIP3-H2-HT + 3856 142 9622 9621 9623 # SOLV-3064-TIP3-H1-HT SOLV-3064-TIP3-OH2-OT SOLV-3064-TIP3-H2-HT + 3857 142 9625 9624 9626 # SOLV-3065-TIP3-H1-HT SOLV-3065-TIP3-OH2-OT SOLV-3065-TIP3-H2-HT + 3858 142 9628 9627 9629 # SOLV-3066-TIP3-H1-HT SOLV-3066-TIP3-OH2-OT SOLV-3066-TIP3-H2-HT + 3859 142 9631 9630 9632 # SOLV-3067-TIP3-H1-HT SOLV-3067-TIP3-OH2-OT SOLV-3067-TIP3-H2-HT + 3860 142 9634 9633 9635 # SOLV-3068-TIP3-H1-HT SOLV-3068-TIP3-OH2-OT SOLV-3068-TIP3-H2-HT + 3861 142 9637 9636 9638 # SOLV-3069-TIP3-H1-HT SOLV-3069-TIP3-OH2-OT SOLV-3069-TIP3-H2-HT + 3862 142 9640 9639 9641 # SOLV-3070-TIP3-H1-HT SOLV-3070-TIP3-OH2-OT SOLV-3070-TIP3-H2-HT + 3863 142 9643 9642 9644 # SOLV-3071-TIP3-H1-HT SOLV-3071-TIP3-OH2-OT SOLV-3071-TIP3-H2-HT + 3864 142 9646 9645 9647 # SOLV-3072-TIP3-H1-HT SOLV-3072-TIP3-OH2-OT SOLV-3072-TIP3-H2-HT + 3865 142 9649 9648 9650 # SOLV-3073-TIP3-H1-HT SOLV-3073-TIP3-OH2-OT SOLV-3073-TIP3-H2-HT + 3866 142 9652 9651 9653 # SOLV-3074-TIP3-H1-HT SOLV-3074-TIP3-OH2-OT SOLV-3074-TIP3-H2-HT + 3867 142 9655 9654 9656 # SOLV-3075-TIP3-H1-HT SOLV-3075-TIP3-OH2-OT SOLV-3075-TIP3-H2-HT + 3868 142 9658 9657 9659 # SOLV-3076-TIP3-H1-HT SOLV-3076-TIP3-OH2-OT SOLV-3076-TIP3-H2-HT + 3869 142 9661 9660 9662 # SOLV-3077-TIP3-H1-HT SOLV-3077-TIP3-OH2-OT SOLV-3077-TIP3-H2-HT + 3870 142 9664 9663 9665 # SOLV-3078-TIP3-H1-HT SOLV-3078-TIP3-OH2-OT SOLV-3078-TIP3-H2-HT + 3871 142 9667 9666 9668 # SOLV-3079-TIP3-H1-HT SOLV-3079-TIP3-OH2-OT SOLV-3079-TIP3-H2-HT + 3872 142 9670 9669 9671 # SOLV-3080-TIP3-H1-HT SOLV-3080-TIP3-OH2-OT SOLV-3080-TIP3-H2-HT + 3873 142 9673 9672 9674 # SOLV-3081-TIP3-H1-HT SOLV-3081-TIP3-OH2-OT SOLV-3081-TIP3-H2-HT + 3874 142 9676 9675 9677 # SOLV-3082-TIP3-H1-HT SOLV-3082-TIP3-OH2-OT SOLV-3082-TIP3-H2-HT + 3875 142 9679 9678 9680 # SOLV-3083-TIP3-H1-HT SOLV-3083-TIP3-OH2-OT SOLV-3083-TIP3-H2-HT + 3876 142 9682 9681 9683 # SOLV-3084-TIP3-H1-HT SOLV-3084-TIP3-OH2-OT SOLV-3084-TIP3-H2-HT + 3877 142 9685 9684 9686 # SOLV-3085-TIP3-H1-HT SOLV-3085-TIP3-OH2-OT SOLV-3085-TIP3-H2-HT + 3878 142 9688 9687 9689 # SOLV-3086-TIP3-H1-HT SOLV-3086-TIP3-OH2-OT SOLV-3086-TIP3-H2-HT + 3879 142 9691 9690 9692 # SOLV-3087-TIP3-H1-HT SOLV-3087-TIP3-OH2-OT SOLV-3087-TIP3-H2-HT + 3880 142 9694 9693 9695 # SOLV-3088-TIP3-H1-HT SOLV-3088-TIP3-OH2-OT SOLV-3088-TIP3-H2-HT + 3881 142 9697 9696 9698 # SOLV-3089-TIP3-H1-HT SOLV-3089-TIP3-OH2-OT SOLV-3089-TIP3-H2-HT + 3882 142 9700 9699 9701 # SOLV-3090-TIP3-H1-HT SOLV-3090-TIP3-OH2-OT SOLV-3090-TIP3-H2-HT + 3883 142 9703 9702 9704 # SOLV-3091-TIP3-H1-HT SOLV-3091-TIP3-OH2-OT SOLV-3091-TIP3-H2-HT + 3884 142 9706 9705 9707 # SOLV-3092-TIP3-H1-HT SOLV-3092-TIP3-OH2-OT SOLV-3092-TIP3-H2-HT + 3885 142 9709 9708 9710 # SOLV-3093-TIP3-H1-HT SOLV-3093-TIP3-OH2-OT SOLV-3093-TIP3-H2-HT + 3886 142 9712 9711 9713 # SOLV-3094-TIP3-H1-HT SOLV-3094-TIP3-OH2-OT SOLV-3094-TIP3-H2-HT + 3887 142 9715 9714 9716 # SOLV-3095-TIP3-H1-HT SOLV-3095-TIP3-OH2-OT SOLV-3095-TIP3-H2-HT + 3888 142 9718 9717 9719 # SOLV-3096-TIP3-H1-HT SOLV-3096-TIP3-OH2-OT SOLV-3096-TIP3-H2-HT + 3889 142 9721 9720 9722 # SOLV-3097-TIP3-H1-HT SOLV-3097-TIP3-OH2-OT SOLV-3097-TIP3-H2-HT + 3890 142 9724 9723 9725 # SOLV-3098-TIP3-H1-HT SOLV-3098-TIP3-OH2-OT SOLV-3098-TIP3-H2-HT + 3891 142 9727 9726 9728 # SOLV-3099-TIP3-H1-HT SOLV-3099-TIP3-OH2-OT SOLV-3099-TIP3-H2-HT + 3892 142 9730 9729 9731 # SOLV-3100-TIP3-H1-HT SOLV-3100-TIP3-OH2-OT SOLV-3100-TIP3-H2-HT + 3893 142 9733 9732 9734 # SOLV-3101-TIP3-H1-HT SOLV-3101-TIP3-OH2-OT SOLV-3101-TIP3-H2-HT + 3894 142 9736 9735 9737 # SOLV-3102-TIP3-H1-HT SOLV-3102-TIP3-OH2-OT SOLV-3102-TIP3-H2-HT + 3895 142 9739 9738 9740 # SOLV-3103-TIP3-H1-HT SOLV-3103-TIP3-OH2-OT SOLV-3103-TIP3-H2-HT + 3896 142 9742 9741 9743 # SOLV-3104-TIP3-H1-HT SOLV-3104-TIP3-OH2-OT SOLV-3104-TIP3-H2-HT + 3897 142 9745 9744 9746 # SOLV-3105-TIP3-H1-HT SOLV-3105-TIP3-OH2-OT SOLV-3105-TIP3-H2-HT + 3898 142 9748 9747 9749 # SOLV-3106-TIP3-H1-HT SOLV-3106-TIP3-OH2-OT SOLV-3106-TIP3-H2-HT + 3899 142 9751 9750 9752 # SOLV-3107-TIP3-H1-HT SOLV-3107-TIP3-OH2-OT SOLV-3107-TIP3-H2-HT + 3900 142 9754 9753 9755 # SOLV-3108-TIP3-H1-HT SOLV-3108-TIP3-OH2-OT SOLV-3108-TIP3-H2-HT + 3901 142 9757 9756 9758 # SOLV-3109-TIP3-H1-HT SOLV-3109-TIP3-OH2-OT SOLV-3109-TIP3-H2-HT + 3902 142 9760 9759 9761 # SOLV-3110-TIP3-H1-HT SOLV-3110-TIP3-OH2-OT SOLV-3110-TIP3-H2-HT + 3903 142 9763 9762 9764 # SOLV-3111-TIP3-H1-HT SOLV-3111-TIP3-OH2-OT SOLV-3111-TIP3-H2-HT + 3904 142 9766 9765 9767 # SOLV-3112-TIP3-H1-HT SOLV-3112-TIP3-OH2-OT SOLV-3112-TIP3-H2-HT + 3905 142 9769 9768 9770 # SOLV-3113-TIP3-H1-HT SOLV-3113-TIP3-OH2-OT SOLV-3113-TIP3-H2-HT + 3906 142 9772 9771 9773 # SOLV-3114-TIP3-H1-HT SOLV-3114-TIP3-OH2-OT SOLV-3114-TIP3-H2-HT + 3907 142 9775 9774 9776 # SOLV-3115-TIP3-H1-HT SOLV-3115-TIP3-OH2-OT SOLV-3115-TIP3-H2-HT + 3908 142 9778 9777 9779 # SOLV-3116-TIP3-H1-HT SOLV-3116-TIP3-OH2-OT SOLV-3116-TIP3-H2-HT + 3909 142 9781 9780 9782 # SOLV-3117-TIP3-H1-HT SOLV-3117-TIP3-OH2-OT SOLV-3117-TIP3-H2-HT + 3910 142 9784 9783 9785 # SOLV-3118-TIP3-H1-HT SOLV-3118-TIP3-OH2-OT SOLV-3118-TIP3-H2-HT + 3911 142 9787 9786 9788 # SOLV-3119-TIP3-H1-HT SOLV-3119-TIP3-OH2-OT SOLV-3119-TIP3-H2-HT + 3912 142 9790 9789 9791 # SOLV-3120-TIP3-H1-HT SOLV-3120-TIP3-OH2-OT SOLV-3120-TIP3-H2-HT + 3913 142 9793 9792 9794 # SOLV-3121-TIP3-H1-HT SOLV-3121-TIP3-OH2-OT SOLV-3121-TIP3-H2-HT + 3914 142 9796 9795 9797 # SOLV-3122-TIP3-H1-HT SOLV-3122-TIP3-OH2-OT SOLV-3122-TIP3-H2-HT + 3915 142 9799 9798 9800 # SOLV-3123-TIP3-H1-HT SOLV-3123-TIP3-OH2-OT SOLV-3123-TIP3-H2-HT + 3916 142 9802 9801 9803 # SOLV-3124-TIP3-H1-HT SOLV-3124-TIP3-OH2-OT SOLV-3124-TIP3-H2-HT + 3917 142 9805 9804 9806 # SOLV-3125-TIP3-H1-HT SOLV-3125-TIP3-OH2-OT SOLV-3125-TIP3-H2-HT + 3918 142 9808 9807 9809 # SOLV-3126-TIP3-H1-HT SOLV-3126-TIP3-OH2-OT SOLV-3126-TIP3-H2-HT + 3919 142 9811 9810 9812 # SOLV-3127-TIP3-H1-HT SOLV-3127-TIP3-OH2-OT SOLV-3127-TIP3-H2-HT + 3920 142 9814 9813 9815 # SOLV-3128-TIP3-H1-HT SOLV-3128-TIP3-OH2-OT SOLV-3128-TIP3-H2-HT + 3921 142 9817 9816 9818 # SOLV-3129-TIP3-H1-HT SOLV-3129-TIP3-OH2-OT SOLV-3129-TIP3-H2-HT + 3922 142 9820 9819 9821 # SOLV-3130-TIP3-H1-HT SOLV-3130-TIP3-OH2-OT SOLV-3130-TIP3-H2-HT + 3923 142 9823 9822 9824 # SOLV-3131-TIP3-H1-HT SOLV-3131-TIP3-OH2-OT SOLV-3131-TIP3-H2-HT + 3924 142 9826 9825 9827 # SOLV-3132-TIP3-H1-HT SOLV-3132-TIP3-OH2-OT SOLV-3132-TIP3-H2-HT + 3925 142 9829 9828 9830 # SOLV-3133-TIP3-H1-HT SOLV-3133-TIP3-OH2-OT SOLV-3133-TIP3-H2-HT + 3926 142 9832 9831 9833 # SOLV-3134-TIP3-H1-HT SOLV-3134-TIP3-OH2-OT SOLV-3134-TIP3-H2-HT + 3927 142 9835 9834 9836 # SOLV-3135-TIP3-H1-HT SOLV-3135-TIP3-OH2-OT SOLV-3135-TIP3-H2-HT + 3928 142 9838 9837 9839 # SOLV-3136-TIP3-H1-HT SOLV-3136-TIP3-OH2-OT SOLV-3136-TIP3-H2-HT + 3929 142 9841 9840 9842 # SOLV-3137-TIP3-H1-HT SOLV-3137-TIP3-OH2-OT SOLV-3137-TIP3-H2-HT + 3930 142 9844 9843 9845 # SOLV-3138-TIP3-H1-HT SOLV-3138-TIP3-OH2-OT SOLV-3138-TIP3-H2-HT + 3931 142 9847 9846 9848 # SOLV-3139-TIP3-H1-HT SOLV-3139-TIP3-OH2-OT SOLV-3139-TIP3-H2-HT + 3932 142 9850 9849 9851 # SOLV-3140-TIP3-H1-HT SOLV-3140-TIP3-OH2-OT SOLV-3140-TIP3-H2-HT + 3933 142 9853 9852 9854 # SOLV-3141-TIP3-H1-HT SOLV-3141-TIP3-OH2-OT SOLV-3141-TIP3-H2-HT + 3934 142 9856 9855 9857 # SOLV-3142-TIP3-H1-HT SOLV-3142-TIP3-OH2-OT SOLV-3142-TIP3-H2-HT + 3935 142 9859 9858 9860 # SOLV-3143-TIP3-H1-HT SOLV-3143-TIP3-OH2-OT SOLV-3143-TIP3-H2-HT + 3936 142 9862 9861 9863 # SOLV-3144-TIP3-H1-HT SOLV-3144-TIP3-OH2-OT SOLV-3144-TIP3-H2-HT + 3937 142 9865 9864 9866 # SOLV-3145-TIP3-H1-HT SOLV-3145-TIP3-OH2-OT SOLV-3145-TIP3-H2-HT + 3938 142 9868 9867 9869 # SOLV-3146-TIP3-H1-HT SOLV-3146-TIP3-OH2-OT SOLV-3146-TIP3-H2-HT + 3939 142 9871 9870 9872 # SOLV-3147-TIP3-H1-HT SOLV-3147-TIP3-OH2-OT SOLV-3147-TIP3-H2-HT + 3940 142 9874 9873 9875 # SOLV-3148-TIP3-H1-HT SOLV-3148-TIP3-OH2-OT SOLV-3148-TIP3-H2-HT + 3941 142 9877 9876 9878 # SOLV-3149-TIP3-H1-HT SOLV-3149-TIP3-OH2-OT SOLV-3149-TIP3-H2-HT + 3942 142 9880 9879 9881 # SOLV-3150-TIP3-H1-HT SOLV-3150-TIP3-OH2-OT SOLV-3150-TIP3-H2-HT + 3943 142 9883 9882 9884 # SOLV-3151-TIP3-H1-HT SOLV-3151-TIP3-OH2-OT SOLV-3151-TIP3-H2-HT + 3944 142 9886 9885 9887 # SOLV-3152-TIP3-H1-HT SOLV-3152-TIP3-OH2-OT SOLV-3152-TIP3-H2-HT + 3945 142 9889 9888 9890 # SOLV-3153-TIP3-H1-HT SOLV-3153-TIP3-OH2-OT SOLV-3153-TIP3-H2-HT + 3946 142 9892 9891 9893 # SOLV-3154-TIP3-H1-HT SOLV-3154-TIP3-OH2-OT SOLV-3154-TIP3-H2-HT + 3947 142 9895 9894 9896 # SOLV-3155-TIP3-H1-HT SOLV-3155-TIP3-OH2-OT SOLV-3155-TIP3-H2-HT + 3948 142 9898 9897 9899 # SOLV-3156-TIP3-H1-HT SOLV-3156-TIP3-OH2-OT SOLV-3156-TIP3-H2-HT + 3949 142 9901 9900 9902 # SOLV-3157-TIP3-H1-HT SOLV-3157-TIP3-OH2-OT SOLV-3157-TIP3-H2-HT + 3950 142 9904 9903 9905 # SOLV-3158-TIP3-H1-HT SOLV-3158-TIP3-OH2-OT SOLV-3158-TIP3-H2-HT + 3951 142 9907 9906 9908 # SOLV-3159-TIP3-H1-HT SOLV-3159-TIP3-OH2-OT SOLV-3159-TIP3-H2-HT + 3952 142 9910 9909 9911 # SOLV-3160-TIP3-H1-HT SOLV-3160-TIP3-OH2-OT SOLV-3160-TIP3-H2-HT + 3953 142 9913 9912 9914 # SOLV-3161-TIP3-H1-HT SOLV-3161-TIP3-OH2-OT SOLV-3161-TIP3-H2-HT + 3954 142 9916 9915 9917 # SOLV-3162-TIP3-H1-HT SOLV-3162-TIP3-OH2-OT SOLV-3162-TIP3-H2-HT + 3955 142 9919 9918 9920 # SOLV-3163-TIP3-H1-HT SOLV-3163-TIP3-OH2-OT SOLV-3163-TIP3-H2-HT + 3956 142 9922 9921 9923 # SOLV-3164-TIP3-H1-HT SOLV-3164-TIP3-OH2-OT SOLV-3164-TIP3-H2-HT + 3957 142 9925 9924 9926 # SOLV-3165-TIP3-H1-HT SOLV-3165-TIP3-OH2-OT SOLV-3165-TIP3-H2-HT + 3958 142 9928 9927 9929 # SOLV-3166-TIP3-H1-HT SOLV-3166-TIP3-OH2-OT SOLV-3166-TIP3-H2-HT + 3959 142 9931 9930 9932 # SOLV-3167-TIP3-H1-HT SOLV-3167-TIP3-OH2-OT SOLV-3167-TIP3-H2-HT + 3960 142 9934 9933 9935 # SOLV-3168-TIP3-H1-HT SOLV-3168-TIP3-OH2-OT SOLV-3168-TIP3-H2-HT + 3961 142 9937 9936 9938 # SOLV-3169-TIP3-H1-HT SOLV-3169-TIP3-OH2-OT SOLV-3169-TIP3-H2-HT + 3962 142 9940 9939 9941 # SOLV-3170-TIP3-H1-HT SOLV-3170-TIP3-OH2-OT SOLV-3170-TIP3-H2-HT + 3963 142 9943 9942 9944 # SOLV-3171-TIP3-H1-HT SOLV-3171-TIP3-OH2-OT SOLV-3171-TIP3-H2-HT + 3964 142 9946 9945 9947 # SOLV-3172-TIP3-H1-HT SOLV-3172-TIP3-OH2-OT SOLV-3172-TIP3-H2-HT + 3965 142 9949 9948 9950 # SOLV-3173-TIP3-H1-HT SOLV-3173-TIP3-OH2-OT SOLV-3173-TIP3-H2-HT + 3966 142 9952 9951 9953 # SOLV-3174-TIP3-H1-HT SOLV-3174-TIP3-OH2-OT SOLV-3174-TIP3-H2-HT + 3967 142 9955 9954 9956 # SOLV-3175-TIP3-H1-HT SOLV-3175-TIP3-OH2-OT SOLV-3175-TIP3-H2-HT + 3968 142 9958 9957 9959 # SOLV-3176-TIP3-H1-HT SOLV-3176-TIP3-OH2-OT SOLV-3176-TIP3-H2-HT + 3969 142 9961 9960 9962 # SOLV-3177-TIP3-H1-HT SOLV-3177-TIP3-OH2-OT SOLV-3177-TIP3-H2-HT + 3970 142 9964 9963 9965 # SOLV-3178-TIP3-H1-HT SOLV-3178-TIP3-OH2-OT SOLV-3178-TIP3-H2-HT + 3971 142 9967 9966 9968 # SOLV-3179-TIP3-H1-HT SOLV-3179-TIP3-OH2-OT SOLV-3179-TIP3-H2-HT + 3972 142 9970 9969 9971 # SOLV-3180-TIP3-H1-HT SOLV-3180-TIP3-OH2-OT SOLV-3180-TIP3-H2-HT + 3973 142 9973 9972 9974 # SOLV-3181-TIP3-H1-HT SOLV-3181-TIP3-OH2-OT SOLV-3181-TIP3-H2-HT + 3974 142 9976 9975 9977 # SOLV-3182-TIP3-H1-HT SOLV-3182-TIP3-OH2-OT SOLV-3182-TIP3-H2-HT + 3975 142 9979 9978 9980 # SOLV-3183-TIP3-H1-HT SOLV-3183-TIP3-OH2-OT SOLV-3183-TIP3-H2-HT + 3976 142 9982 9981 9983 # SOLV-3184-TIP3-H1-HT SOLV-3184-TIP3-OH2-OT SOLV-3184-TIP3-H2-HT + 3977 142 9985 9984 9986 # SOLV-3185-TIP3-H1-HT SOLV-3185-TIP3-OH2-OT SOLV-3185-TIP3-H2-HT + 3978 142 9988 9987 9989 # SOLV-3186-TIP3-H1-HT SOLV-3186-TIP3-OH2-OT SOLV-3186-TIP3-H2-HT + 3979 142 9991 9990 9992 # SOLV-3187-TIP3-H1-HT SOLV-3187-TIP3-OH2-OT SOLV-3187-TIP3-H2-HT + 3980 142 9994 9993 9995 # SOLV-3188-TIP3-H1-HT SOLV-3188-TIP3-OH2-OT SOLV-3188-TIP3-H2-HT + 3981 142 9997 9996 9998 # SOLV-3189-TIP3-H1-HT SOLV-3189-TIP3-OH2-OT SOLV-3189-TIP3-H2-HT + 3982 142 10000 9999 10001 # SOLV-3190-TIP3-H1-HT SOLV-3190-TIP3-OH2-OT SOLV-3190-TIP3-H2-HT + 3983 142 10003 10002 10004 # SOLV-3191-TIP3-H1-HT SOLV-3191-TIP3-OH2-OT SOLV-3191-TIP3-H2-HT + 3984 142 10006 10005 10007 # SOLV-3192-TIP3-H1-HT SOLV-3192-TIP3-OH2-OT SOLV-3192-TIP3-H2-HT + 3985 142 10009 10008 10010 # SOLV-3193-TIP3-H1-HT SOLV-3193-TIP3-OH2-OT SOLV-3193-TIP3-H2-HT + 3986 142 10012 10011 10013 # SOLV-3194-TIP3-H1-HT SOLV-3194-TIP3-OH2-OT SOLV-3194-TIP3-H2-HT + 3987 142 10015 10014 10016 # SOLV-3195-TIP3-H1-HT SOLV-3195-TIP3-OH2-OT SOLV-3195-TIP3-H2-HT + 3988 142 10018 10017 10019 # SOLV-3196-TIP3-H1-HT SOLV-3196-TIP3-OH2-OT SOLV-3196-TIP3-H2-HT + 3989 142 10021 10020 10022 # SOLV-3197-TIP3-H1-HT SOLV-3197-TIP3-OH2-OT SOLV-3197-TIP3-H2-HT + 3990 142 10024 10023 10025 # SOLV-3198-TIP3-H1-HT SOLV-3198-TIP3-OH2-OT SOLV-3198-TIP3-H2-HT + 3991 142 10027 10026 10028 # SOLV-3199-TIP3-H1-HT SOLV-3199-TIP3-OH2-OT SOLV-3199-TIP3-H2-HT + 3992 142 10030 10029 10031 # SOLV-3200-TIP3-H1-HT SOLV-3200-TIP3-OH2-OT SOLV-3200-TIP3-H2-HT + 3993 142 10033 10032 10034 # SOLV-3201-TIP3-H1-HT SOLV-3201-TIP3-OH2-OT SOLV-3201-TIP3-H2-HT + 3994 142 10036 10035 10037 # SOLV-3202-TIP3-H1-HT SOLV-3202-TIP3-OH2-OT SOLV-3202-TIP3-H2-HT + 3995 142 10039 10038 10040 # SOLV-3203-TIP3-H1-HT SOLV-3203-TIP3-OH2-OT SOLV-3203-TIP3-H2-HT + 3996 142 10042 10041 10043 # SOLV-3204-TIP3-H1-HT SOLV-3204-TIP3-OH2-OT SOLV-3204-TIP3-H2-HT + 3997 142 10045 10044 10046 # SOLV-3205-TIP3-H1-HT SOLV-3205-TIP3-OH2-OT SOLV-3205-TIP3-H2-HT + 3998 142 10048 10047 10049 # SOLV-3206-TIP3-H1-HT SOLV-3206-TIP3-OH2-OT SOLV-3206-TIP3-H2-HT + 3999 142 10051 10050 10052 # SOLV-3207-TIP3-H1-HT SOLV-3207-TIP3-OH2-OT SOLV-3207-TIP3-H2-HT + 4000 142 10054 10053 10055 # SOLV-3208-TIP3-H1-HT SOLV-3208-TIP3-OH2-OT SOLV-3208-TIP3-H2-HT + 4001 142 10057 10056 10058 # SOLV-3209-TIP3-H1-HT SOLV-3209-TIP3-OH2-OT SOLV-3209-TIP3-H2-HT + 4002 142 10060 10059 10061 # SOLV-3210-TIP3-H1-HT SOLV-3210-TIP3-OH2-OT SOLV-3210-TIP3-H2-HT + 4003 142 10063 10062 10064 # SOLV-3211-TIP3-H1-HT SOLV-3211-TIP3-OH2-OT SOLV-3211-TIP3-H2-HT + 4004 142 10066 10065 10067 # SOLV-3212-TIP3-H1-HT SOLV-3212-TIP3-OH2-OT SOLV-3212-TIP3-H2-HT + 4005 142 10069 10068 10070 # SOLV-3213-TIP3-H1-HT SOLV-3213-TIP3-OH2-OT SOLV-3213-TIP3-H2-HT + 4006 142 10072 10071 10073 # SOLV-3214-TIP3-H1-HT SOLV-3214-TIP3-OH2-OT SOLV-3214-TIP3-H2-HT + 4007 142 10075 10074 10076 # SOLV-3215-TIP3-H1-HT SOLV-3215-TIP3-OH2-OT SOLV-3215-TIP3-H2-HT + 4008 142 10078 10077 10079 # SOLV-3216-TIP3-H1-HT SOLV-3216-TIP3-OH2-OT SOLV-3216-TIP3-H2-HT + 4009 142 10081 10080 10082 # SOLV-3217-TIP3-H1-HT SOLV-3217-TIP3-OH2-OT SOLV-3217-TIP3-H2-HT + 4010 142 10084 10083 10085 # SOLV-3218-TIP3-H1-HT SOLV-3218-TIP3-OH2-OT SOLV-3218-TIP3-H2-HT + 4011 142 10087 10086 10088 # SOLV-3219-TIP3-H1-HT SOLV-3219-TIP3-OH2-OT SOLV-3219-TIP3-H2-HT + 4012 142 10090 10089 10091 # SOLV-3220-TIP3-H1-HT SOLV-3220-TIP3-OH2-OT SOLV-3220-TIP3-H2-HT + 4013 142 10093 10092 10094 # SOLV-3221-TIP3-H1-HT SOLV-3221-TIP3-OH2-OT SOLV-3221-TIP3-H2-HT + 4014 142 10096 10095 10097 # SOLV-3222-TIP3-H1-HT SOLV-3222-TIP3-OH2-OT SOLV-3222-TIP3-H2-HT + 4015 142 10099 10098 10100 # SOLV-3223-TIP3-H1-HT SOLV-3223-TIP3-OH2-OT SOLV-3223-TIP3-H2-HT + 4016 142 10102 10101 10103 # SOLV-3224-TIP3-H1-HT SOLV-3224-TIP3-OH2-OT SOLV-3224-TIP3-H2-HT + 4017 142 10105 10104 10106 # SOLV-3225-TIP3-H1-HT SOLV-3225-TIP3-OH2-OT SOLV-3225-TIP3-H2-HT + 4018 142 10108 10107 10109 # SOLV-3226-TIP3-H1-HT SOLV-3226-TIP3-OH2-OT SOLV-3226-TIP3-H2-HT + 4019 142 10111 10110 10112 # SOLV-3227-TIP3-H1-HT SOLV-3227-TIP3-OH2-OT SOLV-3227-TIP3-H2-HT + 4020 142 10114 10113 10115 # SOLV-3228-TIP3-H1-HT SOLV-3228-TIP3-OH2-OT SOLV-3228-TIP3-H2-HT + 4021 142 10117 10116 10118 # SOLV-3229-TIP3-H1-HT SOLV-3229-TIP3-OH2-OT SOLV-3229-TIP3-H2-HT + 4022 142 10120 10119 10121 # SOLV-3230-TIP3-H1-HT SOLV-3230-TIP3-OH2-OT SOLV-3230-TIP3-H2-HT + 4023 142 10123 10122 10124 # SOLV-3231-TIP3-H1-HT SOLV-3231-TIP3-OH2-OT SOLV-3231-TIP3-H2-HT + 4024 142 10126 10125 10127 # SOLV-3232-TIP3-H1-HT SOLV-3232-TIP3-OH2-OT SOLV-3232-TIP3-H2-HT + 4025 142 10129 10128 10130 # SOLV-3233-TIP3-H1-HT SOLV-3233-TIP3-OH2-OT SOLV-3233-TIP3-H2-HT + 4026 142 10132 10131 10133 # SOLV-3234-TIP3-H1-HT SOLV-3234-TIP3-OH2-OT SOLV-3234-TIP3-H2-HT + 4027 142 10135 10134 10136 # SOLV-3235-TIP3-H1-HT SOLV-3235-TIP3-OH2-OT SOLV-3235-TIP3-H2-HT + 4028 142 10138 10137 10139 # SOLV-3236-TIP3-H1-HT SOLV-3236-TIP3-OH2-OT SOLV-3236-TIP3-H2-HT + 4029 142 10141 10140 10142 # SOLV-3237-TIP3-H1-HT SOLV-3237-TIP3-OH2-OT SOLV-3237-TIP3-H2-HT + 4030 142 10144 10143 10145 # SOLV-3238-TIP3-H1-HT SOLV-3238-TIP3-OH2-OT SOLV-3238-TIP3-H2-HT + 4031 142 10147 10146 10148 # SOLV-3239-TIP3-H1-HT SOLV-3239-TIP3-OH2-OT SOLV-3239-TIP3-H2-HT + 4032 142 10150 10149 10151 # SOLV-3240-TIP3-H1-HT SOLV-3240-TIP3-OH2-OT SOLV-3240-TIP3-H2-HT + 4033 142 10153 10152 10154 # SOLV-3241-TIP3-H1-HT SOLV-3241-TIP3-OH2-OT SOLV-3241-TIP3-H2-HT + 4034 142 10156 10155 10157 # SOLV-3242-TIP3-H1-HT SOLV-3242-TIP3-OH2-OT SOLV-3242-TIP3-H2-HT + 4035 142 10159 10158 10160 # SOLV-3243-TIP3-H1-HT SOLV-3243-TIP3-OH2-OT SOLV-3243-TIP3-H2-HT + 4036 142 10162 10161 10163 # SOLV-3244-TIP3-H1-HT SOLV-3244-TIP3-OH2-OT SOLV-3244-TIP3-H2-HT + 4037 142 10165 10164 10166 # SOLV-3245-TIP3-H1-HT SOLV-3245-TIP3-OH2-OT SOLV-3245-TIP3-H2-HT + 4038 142 10168 10167 10169 # SOLV-3246-TIP3-H1-HT SOLV-3246-TIP3-OH2-OT SOLV-3246-TIP3-H2-HT + 4039 142 10171 10170 10172 # SOLV-3247-TIP3-H1-HT SOLV-3247-TIP3-OH2-OT SOLV-3247-TIP3-H2-HT + 4040 142 10174 10173 10175 # SOLV-3248-TIP3-H1-HT SOLV-3248-TIP3-OH2-OT SOLV-3248-TIP3-H2-HT + 4041 142 10177 10176 10178 # SOLV-3249-TIP3-H1-HT SOLV-3249-TIP3-OH2-OT SOLV-3249-TIP3-H2-HT + 4042 142 10180 10179 10181 # SOLV-3250-TIP3-H1-HT SOLV-3250-TIP3-OH2-OT SOLV-3250-TIP3-H2-HT + 4043 142 10183 10182 10184 # SOLV-3251-TIP3-H1-HT SOLV-3251-TIP3-OH2-OT SOLV-3251-TIP3-H2-HT + 4044 142 10186 10185 10187 # SOLV-3252-TIP3-H1-HT SOLV-3252-TIP3-OH2-OT SOLV-3252-TIP3-H2-HT + 4045 142 10189 10188 10190 # SOLV-3253-TIP3-H1-HT SOLV-3253-TIP3-OH2-OT SOLV-3253-TIP3-H2-HT + 4046 142 10192 10191 10193 # SOLV-3254-TIP3-H1-HT SOLV-3254-TIP3-OH2-OT SOLV-3254-TIP3-H2-HT + 4047 142 10195 10194 10196 # SOLV-3255-TIP3-H1-HT SOLV-3255-TIP3-OH2-OT SOLV-3255-TIP3-H2-HT + 4048 142 10198 10197 10199 # SOLV-3256-TIP3-H1-HT SOLV-3256-TIP3-OH2-OT SOLV-3256-TIP3-H2-HT + 4049 142 10201 10200 10202 # SOLV-3257-TIP3-H1-HT SOLV-3257-TIP3-OH2-OT SOLV-3257-TIP3-H2-HT + 4050 142 10204 10203 10205 # SOLV-3258-TIP3-H1-HT SOLV-3258-TIP3-OH2-OT SOLV-3258-TIP3-H2-HT + 4051 142 10207 10206 10208 # SOLV-3259-TIP3-H1-HT SOLV-3259-TIP3-OH2-OT SOLV-3259-TIP3-H2-HT + 4052 142 10210 10209 10211 # SOLV-3260-TIP3-H1-HT SOLV-3260-TIP3-OH2-OT SOLV-3260-TIP3-H2-HT + 4053 142 10213 10212 10214 # SOLV-3261-TIP3-H1-HT SOLV-3261-TIP3-OH2-OT SOLV-3261-TIP3-H2-HT + 4054 142 10216 10215 10217 # SOLV-3262-TIP3-H1-HT SOLV-3262-TIP3-OH2-OT SOLV-3262-TIP3-H2-HT + 4055 142 10219 10218 10220 # SOLV-3263-TIP3-H1-HT SOLV-3263-TIP3-OH2-OT SOLV-3263-TIP3-H2-HT + 4056 142 10222 10221 10223 # SOLV-3264-TIP3-H1-HT SOLV-3264-TIP3-OH2-OT SOLV-3264-TIP3-H2-HT + 4057 142 10225 10224 10226 # SOLV-3265-TIP3-H1-HT SOLV-3265-TIP3-OH2-OT SOLV-3265-TIP3-H2-HT + +Dihedral Coeffs + + 1 0.1000 1 180 1.00 # C CT1 CT1 CT2 + 2 0.5200 2 180 0.00 # C CT1 CT1 CT2 + 3 0.2900 3 180 0.00 # C CT1 CT1 CT2 + 4 0.1400 1 180 1.00 # C CT1 CT1 CT3 + 5 0.2600 2 180 0.00 # C CT1 CT1 CT3 + 6 0.3300 3 180 0.00 # C CT1 CT1 CT3 + 7 1.2800 1 180 1.00 # C CT1 CT2 CA + 8 0.9400 2 180 0.00 # C CT1 CT2 CA + 9 1.5700 3 180 0.00 # C CT1 CT2 CA + 10 1.4100 1 180 1.00 # C CT1 CT2 CC + 11 1.2900 2 180 0.00 # C CT1 CT2 CC + 12 0.5900 3 180 0.00 # C CT1 CT2 CC + 13 0.1800 1 180 1.00 # C CT1 CT2 CPH1 + 14 0.6400 2 180 0.00 # C CT1 CT2 CPH1 + 15 0.8700 3 180 0.00 # C CT1 CT2 CPH1 + 16 0.3500 1 180 1.00 # C CT1 CT2 CT2 + 17 0.4200 2 180 0.00 # C CT1 CT2 CT2 + 18 1.9100 3 180 0.00 # C CT1 CT2 CT2 + 19 0.2400 1 180 1.00 # C CT1 CT2 S + 20 0.7500 2 180 0.00 # C CT1 CT2 S + 21 1.3500 3 180 0.00 # C CT1 CT2 S + 22 0.1100 1 0 1.00 # C CT1 CT2A CT2 + 23 0.9800 2 180 0.00 # C CT1 CT2A CT2 + 24 1.6000 3 180 0.00 # C CT1 CT2A CT2 + 25 0.2000 1 180 1.00 # C CT1 NH1 C + 26 0.2000 1 180 1.00 # C CT2 NH1 C + 27 1.8000 1 0 1.00 # C NH1 CT1 CT2A + 28 3.1000 2 180 0.50 # CA CA CA CA + 29 1.0700 1 0 1.00 # CA CA CT2 CT1 + 30 0.2400 2 180 0.00 # CA CA CT2 CT1 + 31 0.1700 3 180 0.00 # CA CA CT2 CT1 + 32 0.5200 1 180 1.00 # CA CT2 CT1 NH1 + 33 0.6200 2 180 0.00 # CA CT2 CT1 NH1 + 34 1.5800 3 0 0.00 # CA CT2 CT1 NH1 + 35 0.2000 1 180 1.00 # CC CT1 NH1 C + 36 0.2800 1 180 1.00 # CC CT2 CT1 NH1 + 37 0.5000 2 180 0.00 # CC CT2 CT1 NH1 + 38 0.3800 3 0 0.00 # CC CT2 CT1 NH1 + 39 0.0000 1 180 1.00 # CC CT2 CT2A CT1 + 40 0.3800 2 180 0.00 # CC CT2 CT2A CT1 + 41 0.5900 3 180 0.00 # CC CT2 CT2A CT1 + 42 2.0000 2 180 1.00 # CN1 CN5G NN4 CN4 + 43 4.6000 2 180 1.00 # CN1 NN2 CN3 HN3 + 44 0.2000 2 180 0.50 # CN1 NN2G CN2 NN3G + 45 6.0000 2 180 0.50 # CN1 NN3 CN2 CN3 + 46 4.6000 2 180 1.00 # CN2 CN3 CN3 HN3 + 47 6.0000 2 180 0.50 # CN2 CN3 CN3 NN2 + 48 7.0000 2 180 1.00 # CN2 CN5 CN5 NN2 + 49 2.0000 2 180 1.00 # CN2 CN5 NN4 CN4 + 50 8.5000 2 180 1.00 # CN2 NN3A CN4 HN3 + 51 1.8000 2 180 0.50 # CN2 NN3A CN4 NN3A + 52 0.2000 2 180 0.50 # CN2 NN3G CN5 CN5G + 53 2.0000 2 180 1.00 # CN2 NN3G CN5 NN2B + 54 1.0000 2 180 1.00 # CN3 CN2 NN1 HN1 + 55 0.6000 2 180 0.50 # CN3 CN3 NN2 CN1 + 56 0.6000 2 180 0.50 # CN3 NN2 CN1 NN3 + 57 6.0000 2 180 0.00 # CN4 NN2 CN5 CN5 + 58 6.0000 2 180 0.00 # CN4 NN2B CN5 CN5G + 59 4.0000 2 180 1.00 # CN4 NN3A CN2 NN1 + 60 1.8000 2 180 0.50 # CN4 NN3A CN5 CN5 + 61 2.0000 2 180 1.00 # CN4 NN3A CN5 NN2 + 62 0.5000 2 180 1.00 # CN5 CN2 NN1 HN1 + 63 10.0000 2 180 0.50 # CN5 CN2 NN3A CN4 + 64 4.0000 2 180 1.00 # CN5 CN5 CN2 NN1 + 65 1.8000 2 180 0.50 # CN5 CN5 CN2 NN3A + 66 6.0000 2 180 0.00 # CN5 CN5 NN4 CN4 + 67 0.2000 2 180 0.50 # CN5 CN5G CN1 NN2G + 68 6.0000 2 180 0.00 # CN5 CN5G NN4 CN4 + 69 5.2000 2 180 1.00 # CN5 NN2 CN4 HN3 + 70 8.5000 2 180 1.00 # CN5 NN3A CN4 HN3 + 71 5.2000 2 180 1.00 # CN5 NN4 CN4 HN3 + 72 14.0000 2 180 0.00 # CN5 NN4 CN4 NN2 + 73 0.2000 2 180 0.50 # CN5G CN1 NN2G CN2 + 74 16.0000 2 180 0.00 # CN5G NN4 CN4 NN2B + 75 0.2000 4 180 1.00 # CN7 CN7 CN8B ON2 + 76 0.8000 3 180 0.00 # CN7 CN7 CN8B ON2 + 77 0.4000 2 0 0.00 # CN7 CN7 CN8B ON2 + 78 2.5000 1 180 0.00 # CN7 CN7 CN8B ON2 + 79 0.2000 4 180 1.00 # CN7 CN7 CN8B ON5 + 80 0.8000 3 180 0.00 # CN7 CN7 CN8B ON5 + 81 0.4000 2 0 0.00 # CN7 CN7 CN8B ON5 + 82 2.5000 1 180 0.00 # CN7 CN7 CN8B ON5 + 83 0.6000 5 0 1.00 # CN7 CN7 ON2 P2 + 84 0.2000 4 0 0.00 # CN7 CN7 ON2 P2 + 85 0.0000 3 180 0.00 # CN7 CN7 ON2 P2 + 86 0.4000 2 0 0.00 # CN7 CN7 ON2 P2 + 87 1.9000 1 180 0.00 # CN7 CN7 ON2 P2 + 88 0.5000 3 0 1.00 # CN7 CN7 ON5 HN5 + 89 0.3000 2 180 0.00 # CN7 CN7 ON5 HN5 + 90 1.5000 1 0 0.00 # CN7 CN7 ON5 HN5 + 91 0.6000 6 180 0.00 # CN7 CN7 ON6 CN7B + 92 0.0000 3 0 1.00 # CN7 CN8 CN7B NN2 + 93 0.0000 3 0 1.00 # CN7 CN8 CN7B NN2B + 94 0.6000 6 0 0.00 # CN7 CN8 CN7B ON6 + 95 0.2000 1 120 1.00 # CN7 CN8B ON2 P2 + 96 1.3300 1 0 1.00 # CN7 CN8B ON5 HN5 + 97 0.1800 2 0 0.00 # CN7 CN8B ON5 HN5 + 98 0.3200 3 0 0.00 # CN7 CN8B ON5 HN5 + 99 0.0000 3 0 1.00 # CN7 ON6 CN7B NN2 + 100 0.0000 3 0 1.00 # CN7 ON6 CN7B NN2B + 101 0.4000 6 0 0.00 # CN7B CN8 CN7 CN7 + 102 11.0000 2 180 1.00 # CN7B NN2 CN1 NN3 + 103 11.0000 2 180 1.00 # CN7B NN2 CN1 ON1C + 104 11.0000 2 180 1.00 # CN7B NN2 CN3 CN3 + 105 0.3000 2 180 1.00 # CN7B NN2 CN3 HN3 + 106 0.3000 2 180 1.00 # CN7B NN2 CN4 HN3 + 107 11.0000 2 180 1.00 # CN7B NN2 CN4 NN4 + 108 11.0000 2 180 1.00 # CN7B NN2 CN5 CN5 + 109 0.3000 2 180 1.00 # CN7B NN2B CN4 HN3 + 110 11.0000 2 180 1.00 # CN7B NN2B CN4 NN4 + 111 11.0000 2 180 1.00 # CN7B NN2B CN5 CN5G + 112 11.0000 2 180 1.00 # CN7B NN2B CN5 NN3G + 113 0.8000 3 0 1.00 # CN7B ON6 CN7 CN8B + 114 0.5000 4 180 1.00 # CN8 CN7 CN7 CN8B + 115 1.0000 4 0 0.00 # CN8 CN7 CN7 ON6 + 116 0.3000 5 180 0.00 # CN8 CN7 CN7 ON6 + 117 0.3000 6 180 0.00 # CN8 CN7 CN7 ON6 + 118 1.9000 1 180 1.00 # CN8 CN7 ON2 P2 + 119 0.5000 3 0 1.00 # CN8 CN7 ON5 HN5 + 120 1.0000 2 180 0.00 # CN8 CN7 ON5 HN5 + 121 0.3000 1 0 0.00 # CN8 CN7 ON5 HN5 + 122 1.0000 3 0 1.00 # CN8 CN7B NN2 CN1 + 123 0.0000 3 180 1.00 # CN8 CN7B NN2 CN3 + 124 0.0000 3 180 1.00 # CN8 CN7B NN2 CN4 + 125 0.3000 3 0 1.00 # CN8 CN7B NN2 CN5 + 126 0.0000 3 180 1.00 # CN8 CN7B NN2B CN4 + 127 0.0000 3 0 1.00 # CN8 CN7B NN2B CN5 + 128 0.6000 6 180 0.00 # CN8 CN7B ON6 CN7 + 129 1.7400 1 0 1.00 # CPH1 CPH1 CT2 CT1 + 130 0.1500 2 0 0.00 # CPH1 CPH1 CT2 CT1 + 131 0.7700 3 180 0.00 # CPH1 CPH1 CT2 CT1 + 132 0.0000 1 0 1.00 # CPH1 CT2 CT1 NH1 + 133 0.0000 2 180 0.00 # CPH1 CT2 CT1 NH1 + 134 0.9000 3 0 0.00 # CPH1 CT2 CT1 NH1 + 135 14.0000 2 180 0.00 # CPH2 NR1 CPH1 CPH1 + 136 14.0000 2 180 0.00 # CPH2 NR2 CPH1 CPH1 + 137 1.6000 1 0 1.00 # CT1 C NH1 CT1 + 138 2.5000 2 180 0.00 # CT1 C NH1 CT1 + 139 0.3800 1 180 1.00 # CT1 CT1 CT2 CT3 + 140 0.1300 2 180 0.00 # CT1 CT1 CT2 CT3 + 141 0.2900 3 180 0.00 # CT1 CT1 CT2 CT3 + 142 0.2000 3 0 1.00 # CT1 CT1 CT2 HA2 + 143 0.2000 3 0 1.00 # CT1 CT1 CT3 HA3 + 144 1.8000 1 0 1.00 # CT1 CT1 NH1 C + 145 0.6200 1 180 1.00 # CT1 CT2 CC NH2 + 146 0.6600 2 180 0.00 # CT1 CT2 CC NH2 + 147 0.7200 3 180 0.00 # CT1 CT2 CC NH2 + 148 0.4200 1 180 1.00 # CT1 CT2 CC O + 149 0.1500 2 180 0.00 # CT1 CT2 CC O + 150 0.9500 3 180 0.00 # CT1 CT2 CC O + 151 1.4900 1 0 1.00 # CT1 CT2 CPH1 NR1 + 152 0.0900 2 180 0.00 # CT1 CT2 CPH1 NR1 + 153 0.7900 3 180 0.00 # CT1 CT2 CPH1 NR1 + 154 0.6300 1 180 1.00 # CT1 CT2 CT2 CT2 + 155 0.0100 2 0 0.00 # CT1 CT2 CT2 CT2 + 156 0.1500 3 0 0.00 # CT1 CT2 CT2 CT2 + 157 0.1900 3 0 1.00 # CT1 CT2 CT2 HA2 + 158 0.1600 3 0 1.00 # CT1 CT2 CT3 HA3 + 159 0.2000 1 0 1.00 # CT1 CT2 S HS + 160 0.6500 2 0 0.00 # CT1 CT2 S HS + 161 0.2200 3 0 0.00 # CT1 CT2 S HS + 162 0.1900 3 0 1.00 # CT1 CT2A CT2 HA2 + 163 1.6000 1 0 1.00 # CT2 C NH1 CT1 + 164 2.5000 2 180 0.00 # CT2 C NH1 CT1 + 165 3.1000 2 180 1.00 # CT2 CA CA CA + 166 3.0000 2 180 1.00 # CT2 CPH1 NR1 CPH2 + 167 0.1200 1 180 1.00 # CT2 CT1 CT1 NH1 + 168 0.3600 2 180 0.00 # CT2 CT1 CT1 NH1 + 169 0.4100 3 0 0.00 # CT2 CT1 CT1 NH1 + 170 1.8000 1 0 1.00 # CT2 CT1 NH1 C + 171 0.8800 1 180 1.00 # CT2 CT2 CT1 NH1 + 172 0.0000 2 180 0.00 # CT2 CT2 CT1 NH1 + 173 1.9000 3 0 0.00 # CT2 CT2 CT1 NH1 + 174 0.1000 2 180 1.00 # CT2 CT2 CT2 CT2 + 175 0.1500 4 0 0.00 # CT2 CT2 CT2 CT2 + 176 0.1000 6 180 0.00 # CT2 CT2 CT2 CT2 + 177 0.1900 3 0 1.00 # CT2 CT2 CT2 HA2 + 178 0.1900 3 0 1.00 # CT2 CT2 CT2 NC2 + 179 0.1900 3 0 1.00 # CT2 CT2 CT2 NH3 + 180 0.0000 6 180 1.00 # CT2 CT2 NC2 C + 181 0.0000 6 180 1.00 # CT2 CT2 NC2 HC + 182 0.1000 3 0 1.00 # CT2 CT2 NH3 HC + 183 0.3000 1 0 1.00 # CT2 CT2A CT1 NH1 + 184 0.3500 2 0 0.00 # CT2 CT2A CT1 NH1 + 185 1.7600 3 0 0.00 # CT2 CT2A CT1 NH1 + 186 2.2500 2 180 1.00 # CT2 NC2 C NC2 + 187 1.6000 1 0 1.00 # CT2 NH1 C CT1 + 188 2.5000 2 180 0.00 # CT2 NH1 C CT1 + 189 0.0000 1 0 1.00 # CT2A CT1 C NH1 + 190 1.4000 1 0 1.00 # CT2A CT1 C O + 191 0.1800 1 0 1.00 # CT3 CT1 CT1 NH1 + 192 0.0600 2 0 0.00 # CT3 CT1 CT1 NH1 + 193 0.5900 3 0 0.00 # CT3 CT1 CT1 NH1 + 194 0.2000 3 0 1.00 # CT3 CT1 CT2 CT3 + 195 0.2000 3 0 1.00 # CT3 CT1 CT2 HA2 + 196 0.2000 3 0 1.00 # CT3 CT1 CT3 HA3 + 197 1.8000 1 0 1.00 # CT3 CT1 NH1 C + 198 2.5000 2 180 1.00 # H NH1 C CT1 + 199 2.5000 2 180 1.00 # H NH1 C CT2 + 200 0.0000 1 0 1.00 # H NH1 CT1 C + 201 0.0000 1 0 1.00 # H NH1 CT1 CC + 202 0.0000 1 0 1.00 # H NH1 CT1 CT1 + 203 0.0000 1 0 1.00 # H NH1 CT1 CT2 + 204 0.0000 1 0 1.00 # H NH1 CT1 CT2A + 205 0.0000 1 0 1.00 # H NH1 CT1 CT3 + 206 0.0000 1 0 1.00 # H NH1 CT2 C + 207 1.4000 2 180 1.00 # H NH2 CC CT2 + 208 1.0000 2 180 1.00 # H NR1 CPH1 CPH1 + 209 1.0000 2 180 1.00 # H NR1 CPH1 CT2 + 210 0.2000 3 0 1.00 # HA1 CT1 CT1 C + 211 0.2000 3 0 1.00 # HA1 CT1 CT2 CT3 + 212 0.2000 3 0 1.00 # HA1 CT1 CT2 HA2 + 213 0.2000 3 0 1.00 # HA1 CT1 CT3 HA3 + 214 0.0000 6 0 1.00 # HA2 CT2 CA CA + 215 0.0500 6 180 1.00 # HA2 CT2 CC OC + 216 0.0000 3 0 1.00 # HA2 CT2 CPH1 CPH1 + 217 0.2000 3 0 1.00 # HA2 CT2 CT1 C + 218 0.1900 3 0 1.00 # HA2 CT2 CT2 HA2 + 219 0.1900 3 0 1.00 # HA2 CT2 CT2 NC2 + 220 0.1900 3 0 1.00 # HA2 CT2 CT2 NH3 + 221 0.1600 3 0 1.00 # HA2 CT2 CT3 HA3 + 222 0.0000 6 180 1.00 # HA2 CT2 NC2 C + 223 0.0000 6 180 1.00 # HA2 CT2 NC2 HC + 224 0.1000 3 0 1.00 # HA2 CT2 NH3 HC + 225 0.2000 3 0 1.00 # HA2 CT2A CT1 C + 226 0.1900 3 0 1.00 # HA2 CT2A CT2 CC + 227 0.1900 3 0 1.00 # HA2 CT2A CT2 HA2 + 228 0.2000 3 0 1.00 # HA3 CT3 CT1 CT2 + 229 0.2000 3 0 1.00 # HB1 CT1 CT1 CT2 + 230 0.2000 3 0 1.00 # HB1 CT1 CT1 CT3 + 231 0.2000 3 0 1.00 # HB1 CT1 CT1 HA1 + 232 0.2000 3 0 1.00 # HB1 CT1 CT2 CA + 233 0.2000 3 0 1.00 # HB1 CT1 CT2 CC + 234 0.2000 3 0 1.00 # HB1 CT1 CT2 CPH1 + 235 0.2000 3 0 1.00 # HB1 CT1 CT2 CT2 + 236 0.2000 3 0 1.00 # HB1 CT1 CT2 HA2 + 237 0.2000 3 0 1.00 # HB1 CT1 CT2 S + 238 0.2000 3 0 1.00 # HB1 CT1 CT2A CT2 + 239 0.2000 3 0 1.00 # HB1 CT1 CT2A HA2 + 240 0.0000 1 0 1.00 # HB1 CT1 NH1 C + 241 0.0000 1 0 1.00 # HB1 CT1 NH1 H + 242 0.0000 1 0 1.00 # HB2 CT2 NH1 C + 243 0.0000 1 0 1.00 # HB2 CT2 NH1 H + 244 3.6000 2 180 1.00 # HN2 NN2G CN1 CN5G + 245 3.6000 2 180 1.00 # HN2 NN2G CN2 NN3G + 246 3.0000 2 180 1.00 # HN3 CN3 CN3 HN3 + 247 5.6000 2 180 1.00 # HN3 CN4 NN2B CN5 + 248 5.6000 2 180 1.00 # HN3 CN4 NN4 CN5G + 249 0.0000 3 0 1.00 # HN7 CN7 CN7 CN8 + 250 0.1950 3 0 1.00 # HN7 CN7 CN7 CN8B + 251 0.1950 3 0 1.00 # HN7 CN7 CN7 HN7 + 252 0.1950 3 0 1.00 # HN7 CN7 CN7 ON2 + 253 0.1950 3 0 1.00 # HN7 CN7 CN7 ON5 + 254 0.1950 3 180 1.00 # HN7 CN7 CN7 ON6 + 255 0.1950 3 0 1.00 # HN7 CN7 CN8 CN7B + 256 0.1950 3 0 1.00 # HN7 CN7 CN8 HN8 + 257 0.1950 3 0 1.00 # HN7 CN7 CN8B HN8 + 258 0.1950 3 0 1.00 # HN7 CN7 CN8B ON2 + 259 0.1950 3 0 1.00 # HN7 CN7 CN8B ON5 + 260 0.0000 3 0 1.00 # HN7 CN7 ON5 HN5 + 261 0.1950 3 0 1.00 # HN7 CN7 ON6 CN7B + 262 0.1950 3 0 1.00 # HN7 CN7B CN8 CN7 + 263 0.1950 3 0 1.00 # HN7 CN7B CN8 HN8 + 264 0.0000 3 0 1.00 # HN7 CN7B NN2 CN1 + 265 0.1950 3 0 1.00 # HN7 CN7B NN2 CN3 + 266 0.1950 3 0 1.00 # HN7 CN7B NN2 CN4 + 267 0.0000 3 0 1.00 # HN7 CN7B NN2 CN5 + 268 0.1950 3 0 1.00 # HN7 CN7B NN2B CN4 + 269 0.0000 3 0 1.00 # HN7 CN7B NN2B CN5 + 270 0.0000 3 0 1.00 # HN7 CN7B ON6 CN7 + 271 0.1950 3 0 1.00 # HN8 CN8 CN7 CN7 + 272 0.0000 3 0 1.00 # HN8 CN8 CN7B NN2 + 273 0.0000 3 0 1.00 # HN8 CN8 CN7B NN2B + 274 0.1950 3 0 1.00 # HN8 CN8 CN7B ON6 + 275 0.1950 3 0 1.00 # HN8 CN8B CN7 CN7 + 276 0.1950 1 0 1.00 # HN8 CN8B CN7 ON6 + 277 0.0000 3 0 1.00 # HN8 CN8B ON5 HN5 + 278 4.2000 2 180 1.00 # HP CA CA CA + 279 4.2000 2 180 1.00 # HP CA CA CT2 + 280 2.4000 2 180 1.00 # HP CA CA HP + 281 3.0000 2 180 1.00 # HR1 CPH2 NR1 CPH1 + 282 1.0000 2 180 1.00 # HR1 CPH2 NR1 H + 283 3.0000 2 180 1.00 # HR1 CPH2 NR2 CPH1 + 284 2.0000 2 180 1.00 # HR3 CPH1 CPH1 CT2 + 285 3.0000 2 180 1.00 # HR3 CPH1 NR2 CPH2 + 286 0.2000 3 0 1.00 # HS S CT2 HA2 + 287 2.2500 2 180 1.00 # NC2 C NC2 HC + 288 0.0000 1 0 1.00 # NH1 C CT1 CT1 + 289 0.0000 1 0 1.00 # NH1 C CT1 CT2 + 290 0.0000 1 0 1.00 # NH1 C CT1 CT3 + 291 0.0000 1 0 1.00 # NH1 C CT1 HB1 + 292 0.6000 1 0 1.00 # NH1 C CT1 NH1 + 293 0.0000 1 0 1.00 # NH1 C CT2 HB2 + 294 0.6000 1 0 1.00 # NH1 C CT2 NH1 + 295 0.2000 3 0 1.00 # NH1 CT1 CT1 HA1 + 296 0.2000 3 0 1.00 # NH1 CT1 CT2 HA2 + 297 0.3400 1 0 1.00 # NH1 CT1 CT2 S + 298 0.5000 2 180 0.00 # NH1 CT1 CT2 S + 299 1.4300 3 0 0.00 # NH1 CT1 CT2 S + 300 0.2000 3 0 1.00 # NH1 CT1 CT2A HA2 + 301 0.0000 3 180 1.00 # NH2 CC CT2 HA2 + 302 0.6000 1 0 1.00 # NH3 CT1 C NH1 + 303 2.0000 2 180 1.00 # NN1 CN2 CN3 CN3 + 304 2.0000 2 180 1.00 # NN1 CN2 CN3 HN3 + 305 4.0000 2 180 1.00 # NN1 CN2 NN2G CN1 + 306 0.0000 2 180 1.00 # NN1 CN2 NN2G HN2 + 307 2.0000 2 180 1.00 # NN1 CN2 NN3 CN1 + 308 4.0000 2 180 1.00 # NN1 CN2 NN3G CN5 + 309 0.6000 2 180 0.50 # NN2 CN1 NN3 CN2 + 310 3.4000 2 180 1.00 # NN2 CN3 CN3 HN3 + 311 14.0000 2 180 0.00 # NN2 CN5 CN5 NN4 + 312 10.0000 2 180 0.00 # NN2B CN5 CN5G NN4 + 313 2.0000 2 180 1.00 # NN2G CN1 CN5G NN4 + 314 1.2000 2 180 1.00 # NN2G CN2 NN1 HN1 + 315 2.0000 2 180 0.50 # NN2G CN2 NN3G CN5 + 316 0.6000 2 180 0.50 # NN3 CN2 CN3 CN3 + 317 3.4000 2 180 1.00 # NN3 CN2 CN3 HN3 + 318 1.0000 2 180 1.00 # NN3 CN2 NN1 HN1 + 319 2.0000 2 180 1.00 # NN3A CN2 CN5 NN4 + 320 0.5000 2 180 1.00 # NN3A CN2 NN1 HN1 + 321 2.0000 2 180 0.50 # NN3A CN4 NN3A CN5 + 322 2.0000 2 180 0.50 # NN3A CN5 CN5 CN2 + 323 7.0000 2 180 1.00 # NN3A CN5 CN5 NN4 + 324 2.0000 2 180 1.00 # NN3A CN5 NN2 CN4 + 325 1.2000 2 180 1.00 # NN3G CN2 NN1 HN1 + 326 2.0000 2 180 0.50 # NN3G CN5 CN5G CN1 + 327 10.0000 2 180 1.00 # NN3G CN5 CN5G NN4 + 328 2.0000 2 180 1.00 # NN3G CN5 NN2B CN4 + 329 6.0000 2 180 0.00 # NN4 CN4 NN2 CN5 + 330 6.0000 2 180 0.00 # NN4 CN4 NN2B CN5 + 331 0.0000 2 180 1.00 # NN4 CN5 CN2 NN1 + 332 3.0000 2 180 1.00 # NR1 CPH1 CPH1 HR3 + 333 0.1900 3 0 1.00 # NR1 CPH1 CT2 HA2 + 334 14.0000 2 180 0.00 # NR1 CPH2 NR2 CPH1 + 335 3.0000 2 180 1.00 # NR2 CPH1 CPH1 CT2 + 336 14.0000 2 180 0.00 # NR2 CPH1 CPH1 NR1 + 337 14.0000 2 180 0.00 # NR2 CPH2 NR1 CPH1 + 338 1.0000 2 180 1.00 # NR2 CPH2 NR1 H + 339 1.4000 1 0 1.00 # O C CT1 CT1 + 340 1.4000 1 0 1.00 # O C CT1 CT2 + 341 1.4000 1 0 1.00 # O C CT1 CT3 + 342 0.0000 1 0 1.00 # O C CT1 HB1 + 343 0.0000 1 0 1.00 # O C CT1 NH1 + 344 0.0000 1 0 1.00 # O C CT1 NH3 + 345 0.0000 1 0 1.00 # O C CT2 HB2 + 346 0.0000 1 0 1.00 # O C CT2 NH1 + 347 2.5000 2 180 1.00 # O C NH1 CT1 + 348 2.5000 2 180 1.00 # O C NH1 CT2 + 349 2.5000 2 180 1.00 # O C NH1 H + 350 0.0000 3 180 1.00 # O CC CT2 HA2 + 351 1.4000 2 180 1.00 # O CC NH2 H + 352 14.0000 2 180 1.00 # ON1 CN1 CN5G CN5 + 353 0.0000 2 180 1.00 # ON1 CN1 CN5G NN4 + 354 14.0000 2 180 1.00 # ON1 CN1 NN2G CN2 + 355 0.0000 2 180 1.00 # ON1 CN1 NN2G HN2 + 356 1.6000 2 180 1.00 # ON1C CN1 NN2 CN3 + 357 1.6000 2 180 1.00 # ON1C CN1 NN3 CN2 + 358 0.2000 4 0 1.00 # ON2 CN7 CN7 CN8B + 359 0.8000 3 180 0.00 # ON2 CN7 CN7 CN8B + 360 0.5000 6 0 1.00 # ON2 CN7 CN7 ON6 + 361 0.3000 5 0 0.00 # ON2 CN7 CN7 ON6 + 362 0.6000 4 180 0.00 # ON2 CN7 CN7 ON6 + 363 0.2000 3 0 0.00 # ON2 CN7 CN7 ON6 + 364 0.8000 6 0 1.00 # ON2 CN7 CN8 CN7B + 365 0.4000 5 0 0.00 # ON2 CN7 CN8 CN7B + 366 2.0000 3 180 0.00 # ON2 CN7 CN8 CN7B + 367 0.1950 3 0 1.00 # ON2 CN7 CN8 HN8 + 368 0.9000 1 180 1.00 # ON2 P2 ON2 CN7 + 369 0.4000 2 180 0.00 # ON2 P2 ON2 CN7 + 370 0.2000 3 180 0.00 # ON2 P2 ON2 CN7 + 371 1.2000 1 180 1.00 # ON2 P2 ON2 CN8B + 372 0.1000 2 180 0.00 # ON2 P2 ON2 CN8B + 373 0.1000 3 180 0.00 # ON2 P2 ON2 CN8B + 374 0.0000 6 0 0.00 # ON2 P2 ON2 CN8B + 375 0.1000 3 0 1.00 # ON3 P2 ON2 CN7 + 376 0.1000 3 0 1.00 # ON3 P2 ON2 CN8B + 377 0.2000 4 0 1.00 # ON5 CN7 CN7 CN8B + 378 0.8000 3 180 0.00 # ON5 CN7 CN7 CN8B + 379 0.5000 6 0 1.00 # ON5 CN7 CN7 ON6 + 380 0.3000 5 0 0.00 # ON5 CN7 CN7 ON6 + 381 0.6000 4 180 0.00 # ON5 CN7 CN7 ON6 + 382 0.2000 3 0 0.00 # ON5 CN7 CN7 ON6 + 383 0.8000 6 0 1.00 # ON5 CN7 CN8 CN7B + 384 0.4000 5 0 0.00 # ON5 CN7 CN8 CN7B + 385 2.0000 3 180 0.00 # ON5 CN7 CN8 CN7B + 386 0.1950 3 180 1.00 # ON5 CN7 CN8 HN8 + 387 3.4000 1 180 1.00 # ON6 CN7 CN8B ON2 + 388 3.4000 1 180 1.00 # ON6 CN7 CN8B ON5 + 389 0.0000 3 0 1.00 # ON6 CN7B NN2 CN1 + 390 1.0000 1 0 1.00 # ON6 CN7B NN2 CN3 + 391 1.1000 1 0 1.00 # ON6 CN7B NN2 CN4 + 392 1.1000 1 180 1.00 # ON6 CN7B NN2 CN5 + 393 1.4000 1 0 1.00 # ON6 CN7B NN2B CN4 + 394 0.2000 3 0 1.00 # ON6 CN7B NN2B CN5 + 395 1.1000 1 180 0.00 # ON6 CN7B NN2B CN5 + 396 0.0000 3 0 1.00 # P2 ON2 CN7 HN7 + 397 0.0000 3 0 1.00 # P2 ON2 CN8B HN8 + 398 1.5000 2 180 1.00 # X CN5 NN2 X + 399 0.0000 2 180 1.00 # X CN5G CN5 X + 400 0.0500 6 180 1.00 # X CT1 CC X + 401 0.2000 3 0 1.00 # X CT1 CT1 X + 402 0.2000 3 0 1.00 # X CT1 CT3 X + 403 0.1000 3 0 1.00 # X CT1 NH3 X + 404 0.0500 6 180 1.00 # X CT2 CC X + +Dihedrals + + 1 403 2 1 5 6 # HT1-HC N-NH3 CA-CT1 HA-HB1 + 2 403 2 1 5 7 # HT1-HC N-NH3 CA-CT1 CB-CT1 + 3 403 2 1 5 17 # HT1-HC N-NH3 CA-CT1 C-C + 4 403 3 1 5 6 # HT2-HC N-NH3 CA-CT1 HA-HB1 + 5 403 3 1 5 7 # HT2-HC N-NH3 CA-CT1 CB-CT1 + 6 403 3 1 5 17 # HT2-HC N-NH3 CA-CT1 C-C + 7 403 4 1 5 6 # HT3-HC N-NH3 CA-CT1 HA-HB1 + 8 403 4 1 5 7 # HT3-HC N-NH3 CA-CT1 CB-CT1 + 9 403 4 1 5 17 # HT3-HC N-NH3 CA-CT1 C-C + 10 401 1 5 7 8 # N-NH3 CA-CT1 CB-CT1 HB-HA1 + 11 401 1 5 7 9 # N-NH3 CA-CT1 CB-CT1 CG1-CT3 + 12 401 1 5 7 13 # N-NH3 CA-CT1 CB-CT1 CG2-CT3 + 13 231 6 5 7 8 # HA-HB1 CA-CT1 CB-CT1 HB-HA1 + 14 230 6 5 7 9 # HA-HB1 CA-CT1 CB-CT1 CG1-CT3 + 15 230 6 5 7 13 # HA-HB1 CA-CT1 CB-CT1 CG2-CT3 + 16 344 1 5 17 18 # N-NH3 CA-CT1 C-C O-O + 17 302 1 5 17 19 # N-NH3 CA-CT1 C-C N-NH1 + 18 342 6 5 17 18 # HA-HB1 CA-CT1 C-C O-O + 19 291 6 5 17 19 # HA-HB1 CA-CT1 C-C N-NH1 + 20 339 7 5 17 18 # CB-CT1 CA-CT1 C-C O-O + 21 288 7 5 17 19 # CB-CT1 CA-CT1 C-C N-NH1 + 22 210 8 7 5 17 # HB-HA1 CB-CT1 CA-CT1 C-C + 23 4 9 7 5 17 # CG1-CT3 CB-CT1 CA-CT1 C-C + 24 5 9 7 5 17 # CG1-CT3 CB-CT1 CA-CT1 C-C + 25 6 9 7 5 17 # CG1-CT3 CB-CT1 CA-CT1 C-C + 26 4 13 7 5 17 # CG2-CT3 CB-CT1 CA-CT1 C-C + 27 5 13 7 5 17 # CG2-CT3 CB-CT1 CA-CT1 C-C + 28 6 13 7 5 17 # CG2-CT3 CB-CT1 CA-CT1 C-C + 29 143 5 7 9 10 # CA-CT1 CB-CT1 CG1-CT3 HG11-HA3 + 30 143 5 7 9 11 # CA-CT1 CB-CT1 CG1-CT3 HG12-HA3 + 31 143 5 7 9 12 # CA-CT1 CB-CT1 CG1-CT3 HG13-HA3 + 32 213 8 7 9 10 # HB-HA1 CB-CT1 CG1-CT3 HG11-HA3 + 33 213 8 7 9 11 # HB-HA1 CB-CT1 CG1-CT3 HG12-HA3 + 34 213 8 7 9 12 # HB-HA1 CB-CT1 CG1-CT3 HG13-HA3 + 35 143 5 7 13 14 # CA-CT1 CB-CT1 CG2-CT3 HG21-HA3 + 36 143 5 7 13 15 # CA-CT1 CB-CT1 CG2-CT3 HG22-HA3 + 37 143 5 7 13 16 # CA-CT1 CB-CT1 CG2-CT3 HG23-HA3 + 38 213 8 7 13 14 # HB-HA1 CB-CT1 CG2-CT3 HG21-HA3 + 39 213 8 7 13 15 # HB-HA1 CB-CT1 CG2-CT3 HG22-HA3 + 40 213 8 7 13 16 # HB-HA1 CB-CT1 CG2-CT3 HG23-HA3 + 41 196 9 7 13 14 # CG1-CT3 CB-CT1 CG2-CT3 HG21-HA3 + 42 196 9 7 13 15 # CG1-CT3 CB-CT1 CG2-CT3 HG22-HA3 + 43 196 9 7 13 16 # CG1-CT3 CB-CT1 CG2-CT3 HG23-HA3 + 44 196 10 9 7 13 # HG11-HA3 CG1-CT3 CB-CT1 CG2-CT3 + 45 196 11 9 7 13 # HG12-HA3 CG1-CT3 CB-CT1 CG2-CT3 + 46 196 12 9 7 13 # HG13-HA3 CG1-CT3 CB-CT1 CG2-CT3 + 47 198 5 17 19 20 # CA-CT1 C-C N-NH1 HN-H + 48 137 5 17 19 21 # CA-CT1 C-C N-NH1 CA-CT1 + 49 138 5 17 19 21 # CA-CT1 C-C N-NH1 CA-CT1 + 50 349 18 17 19 20 # O-O C-C N-NH1 HN-H + 51 347 18 17 19 21 # O-O C-C N-NH1 CA-CT1 + 52 240 17 19 21 22 # C-C N-NH1 CA-CT1 HA-HB1 + 53 170 17 19 21 23 # C-C N-NH1 CA-CT1 CB-CT2 + 54 25 17 19 21 39 # C-C N-NH1 CA-CT1 C-C + 55 241 20 19 21 22 # HN-H N-NH1 CA-CT1 HA-HB1 + 56 203 20 19 21 23 # HN-H N-NH1 CA-CT1 CB-CT2 + 57 200 20 19 21 39 # HN-H N-NH1 CA-CT1 C-C + 58 296 19 21 23 24 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 59 296 19 21 23 25 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 60 171 19 21 23 26 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 61 172 19 21 23 26 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 62 173 19 21 23 26 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 63 236 22 21 23 24 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 64 236 22 21 23 25 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 65 235 22 21 23 26 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 + 66 343 19 21 39 40 # N-NH1 CA-CT1 C-C O-O + 67 292 19 21 39 41 # N-NH1 CA-CT1 C-C N-NH1 + 68 342 22 21 39 40 # HA-HB1 CA-CT1 C-C O-O + 69 291 22 21 39 41 # HA-HB1 CA-CT1 C-C N-NH1 + 70 340 23 21 39 40 # CB-CT2 CA-CT1 C-C O-O + 71 289 23 21 39 41 # CB-CT2 CA-CT1 C-C N-NH1 + 72 217 24 23 21 39 # HB1-HA2 CB-CT2 CA-CT1 C-C + 73 217 25 23 21 39 # HB2-HA2 CB-CT2 CA-CT1 C-C + 74 16 26 23 21 39 # CG-CT2 CB-CT2 CA-CT1 C-C + 75 17 26 23 21 39 # CG-CT2 CB-CT2 CA-CT1 C-C + 76 18 26 23 21 39 # CG-CT2 CB-CT2 CA-CT1 C-C + 77 157 21 23 26 27 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 + 78 157 21 23 26 28 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 + 79 154 21 23 26 29 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 80 155 21 23 26 29 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 81 156 21 23 26 29 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 82 218 24 23 26 27 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 + 83 218 24 23 26 28 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 + 84 177 24 23 26 29 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 + 85 218 25 23 26 27 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 + 86 218 25 23 26 28 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 + 87 177 25 23 26 29 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 + 88 177 23 26 29 30 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 + 89 177 23 26 29 31 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 + 90 174 23 26 29 32 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 + 91 175 23 26 29 32 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 + 92 176 23 26 29 32 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 + 93 218 27 26 29 30 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 + 94 218 27 26 29 31 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 + 95 177 27 26 29 32 # HG1-HA2 CG-CT2 CD-CT2 CE-CT2 + 96 218 28 26 29 30 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 + 97 218 28 26 29 31 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 + 98 177 28 26 29 32 # HG2-HA2 CG-CT2 CD-CT2 CE-CT2 + 99 177 26 29 32 33 # CG-CT2 CD-CT2 CE-CT2 HE1-HA2 + 100 177 26 29 32 34 # CG-CT2 CD-CT2 CE-CT2 HE2-HA2 + 101 179 26 29 32 35 # CG-CT2 CD-CT2 CE-CT2 NZ-NH3 + 102 218 30 29 32 33 # HD1-HA2 CD-CT2 CE-CT2 HE1-HA2 + 103 218 30 29 32 34 # HD1-HA2 CD-CT2 CE-CT2 HE2-HA2 + 104 220 30 29 32 35 # HD1-HA2 CD-CT2 CE-CT2 NZ-NH3 + 105 218 31 29 32 33 # HD2-HA2 CD-CT2 CE-CT2 HE1-HA2 + 106 218 31 29 32 34 # HD2-HA2 CD-CT2 CE-CT2 HE2-HA2 + 107 220 31 29 32 35 # HD2-HA2 CD-CT2 CE-CT2 NZ-NH3 + 108 182 29 32 35 36 # CD-CT2 CE-CT2 NZ-NH3 HZ1-HC + 109 182 29 32 35 37 # CD-CT2 CE-CT2 NZ-NH3 HZ2-HC + 110 182 29 32 35 38 # CD-CT2 CE-CT2 NZ-NH3 HZ3-HC + 111 224 33 32 35 36 # HE1-HA2 CE-CT2 NZ-NH3 HZ1-HC + 112 224 33 32 35 37 # HE1-HA2 CE-CT2 NZ-NH3 HZ2-HC + 113 224 33 32 35 38 # HE1-HA2 CE-CT2 NZ-NH3 HZ3-HC + 114 224 34 32 35 36 # HE2-HA2 CE-CT2 NZ-NH3 HZ1-HC + 115 224 34 32 35 37 # HE2-HA2 CE-CT2 NZ-NH3 HZ2-HC + 116 224 34 32 35 38 # HE2-HA2 CE-CT2 NZ-NH3 HZ3-HC + 117 198 21 39 41 42 # CA-CT1 C-C N-NH1 HN-H + 118 137 21 39 41 43 # CA-CT1 C-C N-NH1 CA-CT1 + 119 138 21 39 41 43 # CA-CT1 C-C N-NH1 CA-CT1 + 120 349 40 39 41 42 # O-O C-C N-NH1 HN-H + 121 347 40 39 41 43 # O-O C-C N-NH1 CA-CT1 + 122 240 39 41 43 44 # C-C N-NH1 CA-CT1 HA-HB1 + 123 170 39 41 43 45 # C-C N-NH1 CA-CT1 CB-CT2 + 124 25 39 41 43 50 # C-C N-NH1 CA-CT1 C-C + 125 241 42 41 43 44 # HN-H N-NH1 CA-CT1 HA-HB1 + 126 203 42 41 43 45 # HN-H N-NH1 CA-CT1 CB-CT2 + 127 200 42 41 43 50 # HN-H N-NH1 CA-CT1 C-C + 128 296 41 43 45 46 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 129 296 41 43 45 47 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 130 297 41 43 45 48 # N-NH1 CA-CT1 CB-CT2 SG-S + 131 298 41 43 45 48 # N-NH1 CA-CT1 CB-CT2 SG-S + 132 299 41 43 45 48 # N-NH1 CA-CT1 CB-CT2 SG-S + 133 236 44 43 45 46 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 134 236 44 43 45 47 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 135 237 44 43 45 48 # HA-HB1 CA-CT1 CB-CT2 SG-S + 136 343 41 43 50 51 # N-NH1 CA-CT1 C-C O-O + 137 292 41 43 50 52 # N-NH1 CA-CT1 C-C N-NH1 + 138 342 44 43 50 51 # HA-HB1 CA-CT1 C-C O-O + 139 291 44 43 50 52 # HA-HB1 CA-CT1 C-C N-NH1 + 140 340 45 43 50 51 # CB-CT2 CA-CT1 C-C O-O + 141 289 45 43 50 52 # CB-CT2 CA-CT1 C-C N-NH1 + 142 217 46 45 43 50 # HB1-HA2 CB-CT2 CA-CT1 C-C + 143 217 47 45 43 50 # HB2-HA2 CB-CT2 CA-CT1 C-C + 144 19 48 45 43 50 # SG-S CB-CT2 CA-CT1 C-C + 145 20 48 45 43 50 # SG-S CB-CT2 CA-CT1 C-C + 146 21 48 45 43 50 # SG-S CB-CT2 CA-CT1 C-C + 147 159 43 45 48 49 # CA-CT1 CB-CT2 SG-S HG1-HS + 148 160 43 45 48 49 # CA-CT1 CB-CT2 SG-S HG1-HS + 149 161 43 45 48 49 # CA-CT1 CB-CT2 SG-S HG1-HS + 150 286 46 45 48 49 # HB1-HA2 CB-CT2 SG-S HG1-HS + 151 286 47 45 48 49 # HB2-HA2 CB-CT2 SG-S HG1-HS + 152 198 43 50 52 53 # CA-CT1 C-C N-NH1 HN-H + 153 137 43 50 52 54 # CA-CT1 C-C N-NH1 CA-CT1 + 154 138 43 50 52 54 # CA-CT1 C-C N-NH1 CA-CT1 + 155 349 51 50 52 53 # O-O C-C N-NH1 HN-H + 156 347 51 50 52 54 # O-O C-C N-NH1 CA-CT1 + 157 240 50 52 54 55 # C-C N-NH1 CA-CT1 HA-HB1 + 158 170 50 52 54 56 # C-C N-NH1 CA-CT1 CB-CT2 + 159 25 50 52 54 70 # C-C N-NH1 CA-CT1 C-C + 160 241 53 52 54 55 # HN-H N-NH1 CA-CT1 HA-HB1 + 161 203 53 52 54 56 # HN-H N-NH1 CA-CT1 CB-CT2 + 162 200 53 52 54 70 # HN-H N-NH1 CA-CT1 C-C + 163 296 52 54 56 57 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 164 296 52 54 56 58 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 165 32 52 54 56 59 # N-NH1 CA-CT1 CB-CT2 CG-CA + 166 33 52 54 56 59 # N-NH1 CA-CT1 CB-CT2 CG-CA + 167 34 52 54 56 59 # N-NH1 CA-CT1 CB-CT2 CG-CA + 168 236 55 54 56 57 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 169 236 55 54 56 58 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 170 232 55 54 56 59 # HA-HB1 CA-CT1 CB-CT2 CG-CA + 171 343 52 54 70 71 # N-NH1 CA-CT1 C-C O-O + 172 292 52 54 70 72 # N-NH1 CA-CT1 C-C N-NH1 + 173 342 55 54 70 71 # HA-HB1 CA-CT1 C-C O-O + 174 291 55 54 70 72 # HA-HB1 CA-CT1 C-C N-NH1 + 175 340 56 54 70 71 # CB-CT2 CA-CT1 C-C O-O + 176 289 56 54 70 72 # CB-CT2 CA-CT1 C-C N-NH1 + 177 217 57 56 54 70 # HB1-HA2 CB-CT2 CA-CT1 C-C + 178 217 58 56 54 70 # HB2-HA2 CB-CT2 CA-CT1 C-C + 179 7 59 56 54 70 # CG-CA CB-CT2 CA-CT1 C-C + 180 8 59 56 54 70 # CG-CA CB-CT2 CA-CT1 C-C + 181 9 59 56 54 70 # CG-CA CB-CT2 CA-CT1 C-C + 182 29 54 56 59 60 # CA-CT1 CB-CT2 CG-CA CD1-CA + 183 30 54 56 59 60 # CA-CT1 CB-CT2 CG-CA CD1-CA + 184 31 54 56 59 60 # CA-CT1 CB-CT2 CG-CA CD1-CA + 185 29 54 56 59 66 # CA-CT1 CB-CT2 CG-CA CD2-CA + 186 30 54 56 59 66 # CA-CT1 CB-CT2 CG-CA CD2-CA + 187 31 54 56 59 66 # CA-CT1 CB-CT2 CG-CA CD2-CA + 188 214 57 56 59 60 # HB1-HA2 CB-CT2 CG-CA CD1-CA + 189 214 57 56 59 66 # HB1-HA2 CB-CT2 CG-CA CD2-CA + 190 214 58 56 59 60 # HB2-HA2 CB-CT2 CG-CA CD1-CA + 191 214 58 56 59 66 # HB2-HA2 CB-CT2 CG-CA CD2-CA + 192 279 56 59 60 61 # CB-CT2 CG-CA CD1-CA HD1-HP + 193 165 56 59 60 62 # CB-CT2 CG-CA CD1-CA CE1-CA + 194 279 56 59 66 67 # CB-CT2 CG-CA CD2-CA HD2-HP + 195 165 56 59 66 68 # CB-CT2 CG-CA CD2-CA CE2-CA + 196 278 60 59 66 67 # CD1-CA CG-CA CD2-CA HD2-HP + 197 28 60 59 66 68 # CD1-CA CG-CA CD2-CA CE2-CA + 198 278 61 60 59 66 # HD1-HP CD1-CA CG-CA CD2-CA + 199 28 62 60 59 66 # CE1-CA CD1-CA CG-CA CD2-CA + 200 278 59 60 62 63 # CG-CA CD1-CA CE1-CA HE1-HP + 201 28 59 60 62 64 # CG-CA CD1-CA CE1-CA CZ-CA + 202 280 61 60 62 63 # HD1-HP CD1-CA CE1-CA HE1-HP + 203 278 61 60 62 64 # HD1-HP CD1-CA CE1-CA CZ-CA + 204 278 60 62 64 65 # CD1-CA CE1-CA CZ-CA HZ-HP + 205 28 60 62 64 68 # CD1-CA CE1-CA CZ-CA CE2-CA + 206 280 63 62 64 65 # HE1-HP CE1-CA CZ-CA HZ-HP + 207 278 63 62 64 68 # HE1-HP CE1-CA CZ-CA CE2-CA + 208 28 62 64 68 66 # CE1-CA CZ-CA CE2-CA CD2-CA + 209 278 62 64 68 69 # CE1-CA CZ-CA CE2-CA HE2-HP + 210 278 65 64 68 66 # HZ-HP CZ-CA CE2-CA CD2-CA + 211 280 65 64 68 69 # HZ-HP CZ-CA CE2-CA HE2-HP + 212 28 59 66 68 64 # CG-CA CD2-CA CE2-CA CZ-CA + 213 278 59 66 68 69 # CG-CA CD2-CA CE2-CA HE2-HP + 214 280 67 66 68 69 # HD2-HP CD2-CA CE2-CA HE2-HP + 215 278 64 68 66 67 # CZ-CA CE2-CA CD2-CA HD2-HP + 216 198 54 70 72 73 # CA-CT1 C-C N-NH1 HN-H + 217 137 54 70 72 74 # CA-CT1 C-C N-NH1 CA-CT1 + 218 138 54 70 72 74 # CA-CT1 C-C N-NH1 CA-CT1 + 219 349 71 70 72 73 # O-O C-C N-NH1 HN-H + 220 347 71 70 72 74 # O-O C-C N-NH1 CA-CT1 + 221 240 70 72 74 75 # C-C N-NH1 CA-CT1 HA-HB1 + 222 170 70 72 74 76 # C-C N-NH1 CA-CT1 CB-CT2 + 223 25 70 72 74 84 # C-C N-NH1 CA-CT1 C-C + 224 241 73 72 74 75 # HN-H N-NH1 CA-CT1 HA-HB1 + 225 203 73 72 74 76 # HN-H N-NH1 CA-CT1 CB-CT2 + 226 200 73 72 74 84 # HN-H N-NH1 CA-CT1 C-C + 227 296 72 74 76 77 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 228 296 72 74 76 78 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 229 36 72 74 76 79 # N-NH1 CA-CT1 CB-CT2 CG-CC + 230 37 72 74 76 79 # N-NH1 CA-CT1 CB-CT2 CG-CC + 231 38 72 74 76 79 # N-NH1 CA-CT1 CB-CT2 CG-CC + 232 236 75 74 76 77 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 233 236 75 74 76 78 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 234 233 75 74 76 79 # HA-HB1 CA-CT1 CB-CT2 CG-CC + 235 343 72 74 84 85 # N-NH1 CA-CT1 C-C O-O + 236 292 72 74 84 86 # N-NH1 CA-CT1 C-C N-NH1 + 237 342 75 74 84 85 # HA-HB1 CA-CT1 C-C O-O + 238 291 75 74 84 86 # HA-HB1 CA-CT1 C-C N-NH1 + 239 340 76 74 84 85 # CB-CT2 CA-CT1 C-C O-O + 240 289 76 74 84 86 # CB-CT2 CA-CT1 C-C N-NH1 + 241 217 77 76 74 84 # HB1-HA2 CB-CT2 CA-CT1 C-C + 242 217 78 76 74 84 # HB2-HA2 CB-CT2 CA-CT1 C-C + 243 10 79 76 74 84 # CG-CC CB-CT2 CA-CT1 C-C + 244 11 79 76 74 84 # CG-CC CB-CT2 CA-CT1 C-C + 245 12 79 76 74 84 # CG-CC CB-CT2 CA-CT1 C-C + 246 148 74 76 79 80 # CA-CT1 CB-CT2 CG-CC OD1-O + 247 149 74 76 79 80 # CA-CT1 CB-CT2 CG-CC OD1-O + 248 150 74 76 79 80 # CA-CT1 CB-CT2 CG-CC OD1-O + 249 145 74 76 79 81 # CA-CT1 CB-CT2 CG-CC ND2-NH2 + 250 146 74 76 79 81 # CA-CT1 CB-CT2 CG-CC ND2-NH2 + 251 147 74 76 79 81 # CA-CT1 CB-CT2 CG-CC ND2-NH2 + 252 350 77 76 79 80 # HB1-HA2 CB-CT2 CG-CC OD1-O + 253 301 77 76 79 81 # HB1-HA2 CB-CT2 CG-CC ND2-NH2 + 254 350 78 76 79 80 # HB2-HA2 CB-CT2 CG-CC OD1-O + 255 301 78 76 79 81 # HB2-HA2 CB-CT2 CG-CC ND2-NH2 + 256 207 76 79 81 82 # CB-CT2 CG-CC ND2-NH2 HD21-H + 257 207 76 79 81 83 # CB-CT2 CG-CC ND2-NH2 HD22-H + 258 351 80 79 81 82 # OD1-O CG-CC ND2-NH2 HD21-H + 259 351 80 79 81 83 # OD1-O CG-CC ND2-NH2 HD22-H + 260 198 74 84 86 87 # CA-CT1 C-C N-NH1 HN-H + 261 137 74 84 86 88 # CA-CT1 C-C N-NH1 CA-CT1 + 262 138 74 84 86 88 # CA-CT1 C-C N-NH1 CA-CT1 + 263 349 85 84 86 87 # O-O C-C N-NH1 HN-H + 264 347 85 84 86 88 # O-O C-C N-NH1 CA-CT1 + 265 240 84 86 88 89 # C-C N-NH1 CA-CT1 HA-HB1 + 266 170 84 86 88 90 # C-C N-NH1 CA-CT1 CB-CT2 + 267 25 84 86 88 95 # C-C N-NH1 CA-CT1 C-C + 268 241 87 86 88 89 # HN-H N-NH1 CA-CT1 HA-HB1 + 269 203 87 86 88 90 # HN-H N-NH1 CA-CT1 CB-CT2 + 270 200 87 86 88 95 # HN-H N-NH1 CA-CT1 C-C + 271 296 86 88 90 91 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 272 296 86 88 90 92 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 273 297 86 88 90 93 # N-NH1 CA-CT1 CB-CT2 SG-S + 274 298 86 88 90 93 # N-NH1 CA-CT1 CB-CT2 SG-S + 275 299 86 88 90 93 # N-NH1 CA-CT1 CB-CT2 SG-S + 276 236 89 88 90 91 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 277 236 89 88 90 92 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 278 237 89 88 90 93 # HA-HB1 CA-CT1 CB-CT2 SG-S + 279 343 86 88 95 96 # N-NH1 CA-CT1 C-C O-O + 280 292 86 88 95 97 # N-NH1 CA-CT1 C-C N-NH1 + 281 342 89 88 95 96 # HA-HB1 CA-CT1 C-C O-O + 282 291 89 88 95 97 # HA-HB1 CA-CT1 C-C N-NH1 + 283 340 90 88 95 96 # CB-CT2 CA-CT1 C-C O-O + 284 289 90 88 95 97 # CB-CT2 CA-CT1 C-C N-NH1 + 285 217 91 90 88 95 # HB1-HA2 CB-CT2 CA-CT1 C-C + 286 217 92 90 88 95 # HB2-HA2 CB-CT2 CA-CT1 C-C + 287 19 93 90 88 95 # SG-S CB-CT2 CA-CT1 C-C + 288 20 93 90 88 95 # SG-S CB-CT2 CA-CT1 C-C + 289 21 93 90 88 95 # SG-S CB-CT2 CA-CT1 C-C + 290 159 88 90 93 94 # CA-CT1 CB-CT2 SG-S HG1-HS + 291 160 88 90 93 94 # CA-CT1 CB-CT2 SG-S HG1-HS + 292 161 88 90 93 94 # CA-CT1 CB-CT2 SG-S HG1-HS + 293 286 91 90 93 94 # HB1-HA2 CB-CT2 SG-S HG1-HS + 294 286 92 90 93 94 # HB2-HA2 CB-CT2 SG-S HG1-HS + 295 198 88 95 97 98 # CA-CT1 C-C N-NH1 HN-H + 296 187 88 95 97 99 # CA-CT1 C-C N-NH1 CA-CT2 + 297 188 88 95 97 99 # CA-CT1 C-C N-NH1 CA-CT2 + 298 349 96 95 97 98 # O-O C-C N-NH1 HN-H + 299 348 96 95 97 99 # O-O C-C N-NH1 CA-CT2 + 300 242 95 97 99 100 # C-C N-NH1 CA-CT2 HA1-HB2 + 301 242 95 97 99 101 # C-C N-NH1 CA-CT2 HA2-HB2 + 302 26 95 97 99 102 # C-C N-NH1 CA-CT2 C-C + 303 243 98 97 99 100 # HN-H N-NH1 CA-CT2 HA1-HB2 + 304 243 98 97 99 101 # HN-H N-NH1 CA-CT2 HA2-HB2 + 305 206 98 97 99 102 # HN-H N-NH1 CA-CT2 C-C + 306 346 97 99 102 103 # N-NH1 CA-CT2 C-C O-O + 307 294 97 99 102 104 # N-NH1 CA-CT2 C-C N-NH1 + 308 345 100 99 102 103 # HA1-HB2 CA-CT2 C-C O-O + 309 293 100 99 102 104 # HA1-HB2 CA-CT2 C-C N-NH1 + 310 345 101 99 102 103 # HA2-HB2 CA-CT2 C-C O-O + 311 293 101 99 102 104 # HA2-HB2 CA-CT2 C-C N-NH1 + 312 199 99 102 104 105 # CA-CT2 C-C N-NH1 HN-H + 313 163 99 102 104 106 # CA-CT2 C-C N-NH1 CA-CT1 + 314 164 99 102 104 106 # CA-CT2 C-C N-NH1 CA-CT1 + 315 349 103 102 104 105 # O-O C-C N-NH1 HN-H + 316 347 103 102 104 106 # O-O C-C N-NH1 CA-CT1 + 317 240 102 104 106 107 # C-C N-NH1 CA-CT1 HA-HB1 + 318 170 102 104 106 108 # C-C N-NH1 CA-CT1 CB-CT2 + 319 25 102 104 106 124 # C-C N-NH1 CA-CT1 C-C + 320 241 105 104 106 107 # HN-H N-NH1 CA-CT1 HA-HB1 + 321 203 105 104 106 108 # HN-H N-NH1 CA-CT1 CB-CT2 + 322 200 105 104 106 124 # HN-H N-NH1 CA-CT1 C-C + 323 296 104 106 108 109 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 324 296 104 106 108 110 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 325 171 104 106 108 111 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 326 172 104 106 108 111 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 327 173 104 106 108 111 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 328 236 107 106 108 109 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 329 236 107 106 108 110 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 330 235 107 106 108 111 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 + 331 343 104 106 124 125 # N-NH1 CA-CT1 C-C O-O + 332 292 104 106 124 126 # N-NH1 CA-CT1 C-C N-NH1 + 333 342 107 106 124 125 # HA-HB1 CA-CT1 C-C O-O + 334 291 107 106 124 126 # HA-HB1 CA-CT1 C-C N-NH1 + 335 340 108 106 124 125 # CB-CT2 CA-CT1 C-C O-O + 336 289 108 106 124 126 # CB-CT2 CA-CT1 C-C N-NH1 + 337 217 109 108 106 124 # HB1-HA2 CB-CT2 CA-CT1 C-C + 338 217 110 108 106 124 # HB2-HA2 CB-CT2 CA-CT1 C-C + 339 16 111 108 106 124 # CG-CT2 CB-CT2 CA-CT1 C-C + 340 17 111 108 106 124 # CG-CT2 CB-CT2 CA-CT1 C-C + 341 18 111 108 106 124 # CG-CT2 CB-CT2 CA-CT1 C-C + 342 157 106 108 111 112 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 + 343 157 106 108 111 113 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 + 344 154 106 108 111 114 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 345 155 106 108 111 114 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 346 156 106 108 111 114 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 347 218 109 108 111 112 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 + 348 218 109 108 111 113 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 + 349 177 109 108 111 114 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 + 350 218 110 108 111 112 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 + 351 218 110 108 111 113 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 + 352 177 110 108 111 114 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 + 353 177 108 111 114 115 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 + 354 177 108 111 114 116 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 + 355 174 108 111 114 117 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 + 356 175 108 111 114 117 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 + 357 176 108 111 114 117 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 + 358 218 112 111 114 115 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 + 359 218 112 111 114 116 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 + 360 177 112 111 114 117 # HG1-HA2 CG-CT2 CD-CT2 CE-CT2 + 361 218 113 111 114 115 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 + 362 218 113 111 114 116 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 + 363 177 113 111 114 117 # HG2-HA2 CG-CT2 CD-CT2 CE-CT2 + 364 177 111 114 117 118 # CG-CT2 CD-CT2 CE-CT2 HE1-HA2 + 365 177 111 114 117 119 # CG-CT2 CD-CT2 CE-CT2 HE2-HA2 + 366 179 111 114 117 120 # CG-CT2 CD-CT2 CE-CT2 NZ-NH3 + 367 218 115 114 117 118 # HD1-HA2 CD-CT2 CE-CT2 HE1-HA2 + 368 218 115 114 117 119 # HD1-HA2 CD-CT2 CE-CT2 HE2-HA2 + 369 220 115 114 117 120 # HD1-HA2 CD-CT2 CE-CT2 NZ-NH3 + 370 218 116 114 117 118 # HD2-HA2 CD-CT2 CE-CT2 HE1-HA2 + 371 218 116 114 117 119 # HD2-HA2 CD-CT2 CE-CT2 HE2-HA2 + 372 220 116 114 117 120 # HD2-HA2 CD-CT2 CE-CT2 NZ-NH3 + 373 182 114 117 120 121 # CD-CT2 CE-CT2 NZ-NH3 HZ1-HC + 374 182 114 117 120 122 # CD-CT2 CE-CT2 NZ-NH3 HZ2-HC + 375 182 114 117 120 123 # CD-CT2 CE-CT2 NZ-NH3 HZ3-HC + 376 224 118 117 120 121 # HE1-HA2 CE-CT2 NZ-NH3 HZ1-HC + 377 224 118 117 120 122 # HE1-HA2 CE-CT2 NZ-NH3 HZ2-HC + 378 224 118 117 120 123 # HE1-HA2 CE-CT2 NZ-NH3 HZ3-HC + 379 224 119 117 120 121 # HE2-HA2 CE-CT2 NZ-NH3 HZ1-HC + 380 224 119 117 120 122 # HE2-HA2 CE-CT2 NZ-NH3 HZ2-HC + 381 224 119 117 120 123 # HE2-HA2 CE-CT2 NZ-NH3 HZ3-HC + 382 198 106 124 126 127 # CA-CT1 C-C N-NH1 HN-H + 383 137 106 124 126 128 # CA-CT1 C-C N-NH1 CA-CT1 + 384 138 106 124 126 128 # CA-CT1 C-C N-NH1 CA-CT1 + 385 349 125 124 126 127 # O-O C-C N-NH1 HN-H + 386 347 125 124 126 128 # O-O C-C N-NH1 CA-CT1 + 387 240 124 126 128 129 # C-C N-NH1 CA-CT1 HA-HB1 + 388 27 124 126 128 130 # C-C N-NH1 CA-CT1 CB-CT2A + 389 25 124 126 128 139 # C-C N-NH1 CA-CT1 C-C + 390 241 127 126 128 129 # HN-H N-NH1 CA-CT1 HA-HB1 + 391 204 127 126 128 130 # HN-H N-NH1 CA-CT1 CB-CT2A + 392 200 127 126 128 139 # HN-H N-NH1 CA-CT1 C-C + 393 300 126 128 130 131 # N-NH1 CA-CT1 CB-CT2A HB1-HA2 + 394 300 126 128 130 132 # N-NH1 CA-CT1 CB-CT2A HB2-HA2 + 395 183 126 128 130 133 # N-NH1 CA-CT1 CB-CT2A CG-CT2 + 396 184 126 128 130 133 # N-NH1 CA-CT1 CB-CT2A CG-CT2 + 397 185 126 128 130 133 # N-NH1 CA-CT1 CB-CT2A CG-CT2 + 398 239 129 128 130 131 # HA-HB1 CA-CT1 CB-CT2A HB1-HA2 + 399 239 129 128 130 132 # HA-HB1 CA-CT1 CB-CT2A HB2-HA2 + 400 238 129 128 130 133 # HA-HB1 CA-CT1 CB-CT2A CG-CT2 + 401 343 126 128 139 140 # N-NH1 CA-CT1 C-C O-O + 402 292 126 128 139 141 # N-NH1 CA-CT1 C-C N-NH1 + 403 342 129 128 139 140 # HA-HB1 CA-CT1 C-C O-O + 404 291 129 128 139 141 # HA-HB1 CA-CT1 C-C N-NH1 + 405 190 130 128 139 140 # CB-CT2A CA-CT1 C-C O-O + 406 189 130 128 139 141 # CB-CT2A CA-CT1 C-C N-NH1 + 407 225 131 130 128 139 # HB1-HA2 CB-CT2A CA-CT1 C-C + 408 225 132 130 128 139 # HB2-HA2 CB-CT2A CA-CT1 C-C + 409 22 133 130 128 139 # CG-CT2 CB-CT2A CA-CT1 C-C + 410 23 133 130 128 139 # CG-CT2 CB-CT2A CA-CT1 C-C + 411 24 133 130 128 139 # CG-CT2 CB-CT2A CA-CT1 C-C + 412 162 128 130 133 134 # CA-CT1 CB-CT2A CG-CT2 HG1-HA2 + 413 162 128 130 133 135 # CA-CT1 CB-CT2A CG-CT2 HG2-HA2 + 414 39 128 130 133 136 # CA-CT1 CB-CT2A CG-CT2 CD-CC + 415 40 128 130 133 136 # CA-CT1 CB-CT2A CG-CT2 CD-CC + 416 41 128 130 133 136 # CA-CT1 CB-CT2A CG-CT2 CD-CC + 417 227 131 130 133 134 # HB1-HA2 CB-CT2A CG-CT2 HG1-HA2 + 418 227 131 130 133 135 # HB1-HA2 CB-CT2A CG-CT2 HG2-HA2 + 419 226 131 130 133 136 # HB1-HA2 CB-CT2A CG-CT2 CD-CC + 420 227 132 130 133 134 # HB2-HA2 CB-CT2A CG-CT2 HG1-HA2 + 421 227 132 130 133 135 # HB2-HA2 CB-CT2A CG-CT2 HG2-HA2 + 422 226 132 130 133 136 # HB2-HA2 CB-CT2A CG-CT2 CD-CC + 423 404 130 133 136 137 # CB-CT2A CG-CT2 CD-CC OE1-OC + 424 404 130 133 136 138 # CB-CT2A CG-CT2 CD-CC OE2-OC + 425 215 134 133 136 137 # HG1-HA2 CG-CT2 CD-CC OE1-OC + 426 215 134 133 136 138 # HG1-HA2 CG-CT2 CD-CC OE2-OC + 427 215 135 133 136 137 # HG2-HA2 CG-CT2 CD-CC OE1-OC + 428 215 135 133 136 138 # HG2-HA2 CG-CT2 CD-CC OE2-OC + 429 198 128 139 141 142 # CA-CT1 C-C N-NH1 HN-H + 430 187 128 139 141 143 # CA-CT1 C-C N-NH1 CA-CT2 + 431 188 128 139 141 143 # CA-CT1 C-C N-NH1 CA-CT2 + 432 349 140 139 141 142 # O-O C-C N-NH1 HN-H + 433 348 140 139 141 143 # O-O C-C N-NH1 CA-CT2 + 434 242 139 141 143 144 # C-C N-NH1 CA-CT2 HA1-HB2 + 435 242 139 141 143 145 # C-C N-NH1 CA-CT2 HA2-HB2 + 436 26 139 141 143 146 # C-C N-NH1 CA-CT2 C-C + 437 243 142 141 143 144 # HN-H N-NH1 CA-CT2 HA1-HB2 + 438 243 142 141 143 145 # HN-H N-NH1 CA-CT2 HA2-HB2 + 439 206 142 141 143 146 # HN-H N-NH1 CA-CT2 C-C + 440 346 141 143 146 147 # N-NH1 CA-CT2 C-C O-O + 441 294 141 143 146 148 # N-NH1 CA-CT2 C-C N-NH1 + 442 345 144 143 146 147 # HA1-HB2 CA-CT2 C-C O-O + 443 293 144 143 146 148 # HA1-HB2 CA-CT2 C-C N-NH1 + 444 345 145 143 146 147 # HA2-HB2 CA-CT2 C-C O-O + 445 293 145 143 146 148 # HA2-HB2 CA-CT2 C-C N-NH1 + 446 199 143 146 148 149 # CA-CT2 C-C N-NH1 HN-H + 447 163 143 146 148 150 # CA-CT2 C-C N-NH1 CA-CT1 + 448 164 143 146 148 150 # CA-CT2 C-C N-NH1 CA-CT1 + 449 349 147 146 148 149 # O-O C-C N-NH1 HN-H + 450 347 147 146 148 150 # O-O C-C N-NH1 CA-CT1 + 451 240 146 148 150 151 # C-C N-NH1 CA-CT1 HA-HB1 + 452 170 146 148 150 152 # C-C N-NH1 CA-CT1 CB-CT2 + 453 25 146 148 150 163 # C-C N-NH1 CA-CT1 C-C + 454 241 149 148 150 151 # HN-H N-NH1 CA-CT1 HA-HB1 + 455 203 149 148 150 152 # HN-H N-NH1 CA-CT1 CB-CT2 + 456 200 149 148 150 163 # HN-H N-NH1 CA-CT1 C-C + 457 296 148 150 152 153 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 458 296 148 150 152 154 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 459 132 148 150 152 157 # N-NH1 CA-CT1 CB-CT2 CG-CPH1 + 460 133 148 150 152 157 # N-NH1 CA-CT1 CB-CT2 CG-CPH1 + 461 134 148 150 152 157 # N-NH1 CA-CT1 CB-CT2 CG-CPH1 + 462 236 151 150 152 153 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 463 236 151 150 152 154 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 464 234 151 150 152 157 # HA-HB1 CA-CT1 CB-CT2 CG-CPH1 + 465 343 148 150 163 164 # N-NH1 CA-CT1 C-C O-O + 466 292 148 150 163 165 # N-NH1 CA-CT1 C-C N-NH1 + 467 342 151 150 163 164 # HA-HB1 CA-CT1 C-C O-O + 468 291 151 150 163 165 # HA-HB1 CA-CT1 C-C N-NH1 + 469 340 152 150 163 164 # CB-CT2 CA-CT1 C-C O-O + 470 289 152 150 163 165 # CB-CT2 CA-CT1 C-C N-NH1 + 471 217 153 152 150 163 # HB1-HA2 CB-CT2 CA-CT1 C-C + 472 217 154 152 150 163 # HB2-HA2 CB-CT2 CA-CT1 C-C + 473 13 157 152 150 163 # CG-CPH1 CB-CT2 CA-CT1 C-C + 474 14 157 152 150 163 # CG-CPH1 CB-CT2 CA-CT1 C-C + 475 15 157 152 150 163 # CG-CPH1 CB-CT2 CA-CT1 C-C + 476 151 150 152 157 155 # CA-CT1 CB-CT2 CG-CPH1 ND1-NR1 + 477 152 150 152 157 155 # CA-CT1 CB-CT2 CG-CPH1 ND1-NR1 + 478 153 150 152 157 155 # CA-CT1 CB-CT2 CG-CPH1 ND1-NR1 + 479 129 150 152 157 161 # CA-CT1 CB-CT2 CG-CPH1 CD2-CPH1 + 480 130 150 152 157 161 # CA-CT1 CB-CT2 CG-CPH1 CD2-CPH1 + 481 131 150 152 157 161 # CA-CT1 CB-CT2 CG-CPH1 CD2-CPH1 + 482 333 153 152 157 155 # HB1-HA2 CB-CT2 CG-CPH1 ND1-NR1 + 483 216 153 152 157 161 # HB1-HA2 CB-CT2 CG-CPH1 CD2-CPH1 + 484 333 154 152 157 155 # HB2-HA2 CB-CT2 CG-CPH1 ND1-NR1 + 485 216 154 152 157 161 # HB2-HA2 CB-CT2 CG-CPH1 CD2-CPH1 + 486 208 156 155 157 161 # HD1-H ND1-NR1 CG-CPH1 CD2-CPH1 + 487 135 158 155 157 161 # CE1-CPH2 ND1-NR1 CG-CPH1 CD2-CPH1 + 488 282 156 155 158 159 # HD1-H ND1-NR1 CE1-CPH2 HE1-HR1 + 489 338 156 155 158 160 # HD1-H ND1-NR1 CE1-CPH2 NE2-NR2 + 490 281 157 155 158 159 # CG-CPH1 ND1-NR1 CE1-CPH2 HE1-HR1 + 491 337 157 155 158 160 # CG-CPH1 ND1-NR1 CE1-CPH2 NE2-NR2 + 492 209 152 157 155 156 # CB-CT2 CG-CPH1 ND1-NR1 HD1-H + 493 166 152 157 155 158 # CB-CT2 CG-CPH1 ND1-NR1 CE1-CPH2 + 494 335 152 157 161 160 # CB-CT2 CG-CPH1 CD2-CPH1 NE2-NR2 + 495 284 152 157 161 162 # CB-CT2 CG-CPH1 CD2-CPH1 HD2-HR3 + 496 336 155 157 161 160 # ND1-NR1 CG-CPH1 CD2-CPH1 NE2-NR2 + 497 332 155 157 161 162 # ND1-NR1 CG-CPH1 CD2-CPH1 HD2-HR3 + 498 334 155 158 160 161 # ND1-NR1 CE1-CPH2 NE2-NR2 CD2-CPH1 + 499 283 159 158 160 161 # HE1-HR1 CE1-CPH2 NE2-NR2 CD2-CPH1 + 500 285 158 160 161 162 # CE1-CPH2 NE2-NR2 CD2-CPH1 HD2-HR3 + 501 136 157 161 160 158 # CG-CPH1 CD2-CPH1 NE2-NR2 CE1-CPH2 + 502 198 150 163 165 166 # CA-CT1 C-C N-NH1 HN-H + 503 137 150 163 165 167 # CA-CT1 C-C N-NH1 CA-CT1 + 504 138 150 163 165 167 # CA-CT1 C-C N-NH1 CA-CT1 + 505 349 164 163 165 166 # O-O C-C N-NH1 HN-H + 506 347 164 163 165 167 # O-O C-C N-NH1 CA-CT1 + 507 240 163 165 167 168 # C-C N-NH1 CA-CT1 HA-HB1 + 508 144 163 165 167 169 # C-C N-NH1 CA-CT1 CB-CT1 + 509 25 163 165 167 182 # C-C N-NH1 CA-CT1 C-C + 510 241 166 165 167 168 # HN-H N-NH1 CA-CT1 HA-HB1 + 511 202 166 165 167 169 # HN-H N-NH1 CA-CT1 CB-CT1 + 512 200 166 165 167 182 # HN-H N-NH1 CA-CT1 C-C + 513 295 165 167 169 170 # N-NH1 CA-CT1 CB-CT1 HB-HA1 + 514 191 165 167 169 171 # N-NH1 CA-CT1 CB-CT1 CG2-CT3 + 515 192 165 167 169 171 # N-NH1 CA-CT1 CB-CT1 CG2-CT3 + 516 193 165 167 169 171 # N-NH1 CA-CT1 CB-CT1 CG2-CT3 + 517 167 165 167 169 175 # N-NH1 CA-CT1 CB-CT1 CG1-CT2 + 518 168 165 167 169 175 # N-NH1 CA-CT1 CB-CT1 CG1-CT2 + 519 169 165 167 169 175 # N-NH1 CA-CT1 CB-CT1 CG1-CT2 + 520 231 168 167 169 170 # HA-HB1 CA-CT1 CB-CT1 HB-HA1 + 521 230 168 167 169 171 # HA-HB1 CA-CT1 CB-CT1 CG2-CT3 + 522 229 168 167 169 175 # HA-HB1 CA-CT1 CB-CT1 CG1-CT2 + 523 343 165 167 182 183 # N-NH1 CA-CT1 C-C O-O + 524 292 165 167 182 184 # N-NH1 CA-CT1 C-C N-NH1 + 525 342 168 167 182 183 # HA-HB1 CA-CT1 C-C O-O + 526 291 168 167 182 184 # HA-HB1 CA-CT1 C-C N-NH1 + 527 339 169 167 182 183 # CB-CT1 CA-CT1 C-C O-O + 528 288 169 167 182 184 # CB-CT1 CA-CT1 C-C N-NH1 + 529 210 170 169 167 182 # HB-HA1 CB-CT1 CA-CT1 C-C + 530 4 171 169 167 182 # CG2-CT3 CB-CT1 CA-CT1 C-C + 531 5 171 169 167 182 # CG2-CT3 CB-CT1 CA-CT1 C-C + 532 6 171 169 167 182 # CG2-CT3 CB-CT1 CA-CT1 C-C + 533 1 175 169 167 182 # CG1-CT2 CB-CT1 CA-CT1 C-C + 534 2 175 169 167 182 # CG1-CT2 CB-CT1 CA-CT1 C-C + 535 3 175 169 167 182 # CG1-CT2 CB-CT1 CA-CT1 C-C + 536 143 167 169 171 172 # CA-CT1 CB-CT1 CG2-CT3 HG21-HA3 + 537 143 167 169 171 173 # CA-CT1 CB-CT1 CG2-CT3 HG22-HA3 + 538 143 167 169 171 174 # CA-CT1 CB-CT1 CG2-CT3 HG23-HA3 + 539 213 170 169 171 172 # HB-HA1 CB-CT1 CG2-CT3 HG21-HA3 + 540 213 170 169 171 173 # HB-HA1 CB-CT1 CG2-CT3 HG22-HA3 + 541 213 170 169 171 174 # HB-HA1 CB-CT1 CG2-CT3 HG23-HA3 + 542 142 167 169 175 176 # CA-CT1 CB-CT1 CG1-CT2 HG11-HA2 + 543 142 167 169 175 177 # CA-CT1 CB-CT1 CG1-CT2 HG12-HA2 + 544 139 167 169 175 178 # CA-CT1 CB-CT1 CG1-CT2 CD-CT3 + 545 140 167 169 175 178 # CA-CT1 CB-CT1 CG1-CT2 CD-CT3 + 546 141 167 169 175 178 # CA-CT1 CB-CT1 CG1-CT2 CD-CT3 + 547 212 170 169 175 176 # HB-HA1 CB-CT1 CG1-CT2 HG11-HA2 + 548 212 170 169 175 177 # HB-HA1 CB-CT1 CG1-CT2 HG12-HA2 + 549 211 170 169 175 178 # HB-HA1 CB-CT1 CG1-CT2 CD-CT3 + 550 195 171 169 175 176 # CG2-CT3 CB-CT1 CG1-CT2 HG11-HA2 + 551 195 171 169 175 177 # CG2-CT3 CB-CT1 CG1-CT2 HG12-HA2 + 552 194 171 169 175 178 # CG2-CT3 CB-CT1 CG1-CT2 CD-CT3 + 553 228 172 171 169 175 # HG21-HA3 CG2-CT3 CB-CT1 CG1-CT2 + 554 228 173 171 169 175 # HG22-HA3 CG2-CT3 CB-CT1 CG1-CT2 + 555 228 174 171 169 175 # HG23-HA3 CG2-CT3 CB-CT1 CG1-CT2 + 556 158 169 175 178 179 # CB-CT1 CG1-CT2 CD-CT3 HD1-HA3 + 557 158 169 175 178 180 # CB-CT1 CG1-CT2 CD-CT3 HD2-HA3 + 558 158 169 175 178 181 # CB-CT1 CG1-CT2 CD-CT3 HD3-HA3 + 559 221 176 175 178 179 # HG11-HA2 CG1-CT2 CD-CT3 HD1-HA3 + 560 221 176 175 178 180 # HG11-HA2 CG1-CT2 CD-CT3 HD2-HA3 + 561 221 176 175 178 181 # HG11-HA2 CG1-CT2 CD-CT3 HD3-HA3 + 562 221 177 175 178 179 # HG12-HA2 CG1-CT2 CD-CT3 HD1-HA3 + 563 221 177 175 178 180 # HG12-HA2 CG1-CT2 CD-CT3 HD2-HA3 + 564 221 177 175 178 181 # HG12-HA2 CG1-CT2 CD-CT3 HD3-HA3 + 565 198 167 182 184 185 # CA-CT1 C-C N-NH1 HN-H + 566 137 167 182 184 186 # CA-CT1 C-C N-NH1 CA-CT1 + 567 138 167 182 184 186 # CA-CT1 C-C N-NH1 CA-CT1 + 568 349 183 182 184 185 # O-O C-C N-NH1 HN-H + 569 347 183 182 184 186 # O-O C-C N-NH1 CA-CT1 + 570 240 182 184 186 187 # C-C N-NH1 CA-CT1 HA-HB1 + 571 197 182 184 186 188 # C-C N-NH1 CA-CT1 CB-CT3 + 572 25 182 184 186 192 # C-C N-NH1 CA-CT1 C-C + 573 241 185 184 186 187 # HN-H N-NH1 CA-CT1 HA-HB1 + 574 205 185 184 186 188 # HN-H N-NH1 CA-CT1 CB-CT3 + 575 200 185 184 186 192 # HN-H N-NH1 CA-CT1 C-C + 576 402 184 186 188 189 # N-NH1 CA-CT1 CB-CT3 HB1-HA3 + 577 402 184 186 188 190 # N-NH1 CA-CT1 CB-CT3 HB2-HA3 + 578 402 184 186 188 191 # N-NH1 CA-CT1 CB-CT3 HB3-HA3 + 579 402 187 186 188 189 # HA-HB1 CA-CT1 CB-CT3 HB1-HA3 + 580 402 187 186 188 190 # HA-HB1 CA-CT1 CB-CT3 HB2-HA3 + 581 402 187 186 188 191 # HA-HB1 CA-CT1 CB-CT3 HB3-HA3 + 582 343 184 186 192 193 # N-NH1 CA-CT1 C-C O-O + 583 292 184 186 192 194 # N-NH1 CA-CT1 C-C N-NH1 + 584 342 187 186 192 193 # HA-HB1 CA-CT1 C-C O-O + 585 291 187 186 192 194 # HA-HB1 CA-CT1 C-C N-NH1 + 586 341 188 186 192 193 # CB-CT3 CA-CT1 C-C O-O + 587 290 188 186 192 194 # CB-CT3 CA-CT1 C-C N-NH1 + 588 402 189 188 186 192 # HB1-HA3 CB-CT3 CA-CT1 C-C + 589 402 190 188 186 192 # HB2-HA3 CB-CT3 CA-CT1 C-C + 590 402 191 188 186 192 # HB3-HA3 CB-CT3 CA-CT1 C-C + 591 198 186 192 194 195 # CA-CT1 C-C N-NH1 HN-H + 592 137 186 192 194 196 # CA-CT1 C-C N-NH1 CA-CT1 + 593 138 186 192 194 196 # CA-CT1 C-C N-NH1 CA-CT1 + 594 349 193 192 194 195 # O-O C-C N-NH1 HN-H + 595 347 193 192 194 196 # O-O C-C N-NH1 CA-CT1 + 596 240 192 194 196 197 # C-C N-NH1 CA-CT1 HA-HB1 + 597 170 192 194 196 198 # C-C N-NH1 CA-CT1 CB-CT2 + 598 25 192 194 196 216 # C-C N-NH1 CA-CT1 C-C + 599 241 195 194 196 197 # HN-H N-NH1 CA-CT1 HA-HB1 + 600 203 195 194 196 198 # HN-H N-NH1 CA-CT1 CB-CT2 + 601 200 195 194 196 216 # HN-H N-NH1 CA-CT1 C-C + 602 296 194 196 198 199 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 603 296 194 196 198 200 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 604 171 194 196 198 201 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 605 172 194 196 198 201 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 606 173 194 196 198 201 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 607 236 197 196 198 199 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 608 236 197 196 198 200 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 609 235 197 196 198 201 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 + 610 343 194 196 216 217 # N-NH1 CA-CT1 C-C O-O + 611 292 194 196 216 218 # N-NH1 CA-CT1 C-C N-NH1 + 612 342 197 196 216 217 # HA-HB1 CA-CT1 C-C O-O + 613 291 197 196 216 218 # HA-HB1 CA-CT1 C-C N-NH1 + 614 340 198 196 216 217 # CB-CT2 CA-CT1 C-C O-O + 615 289 198 196 216 218 # CB-CT2 CA-CT1 C-C N-NH1 + 616 217 199 198 196 216 # HB1-HA2 CB-CT2 CA-CT1 C-C + 617 217 200 198 196 216 # HB2-HA2 CB-CT2 CA-CT1 C-C + 618 16 201 198 196 216 # CG-CT2 CB-CT2 CA-CT1 C-C + 619 17 201 198 196 216 # CG-CT2 CB-CT2 CA-CT1 C-C + 620 18 201 198 196 216 # CG-CT2 CB-CT2 CA-CT1 C-C + 621 157 196 198 201 202 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 + 622 157 196 198 201 203 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 + 623 154 196 198 201 204 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 624 155 196 198 201 204 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 625 156 196 198 201 204 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 626 218 199 198 201 202 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 + 627 218 199 198 201 203 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 + 628 177 199 198 201 204 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 + 629 218 200 198 201 202 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 + 630 218 200 198 201 203 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 + 631 177 200 198 201 204 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 + 632 177 198 201 204 205 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 + 633 177 198 201 204 206 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 + 634 178 198 201 204 207 # CB-CT2 CG-CT2 CD-CT2 NE-NC2 + 635 218 202 201 204 205 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 + 636 218 202 201 204 206 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 + 637 219 202 201 204 207 # HG1-HA2 CG-CT2 CD-CT2 NE-NC2 + 638 218 203 201 204 205 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 + 639 218 203 201 204 206 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 + 640 219 203 201 204 207 # HG2-HA2 CG-CT2 CD-CT2 NE-NC2 + 641 181 201 204 207 208 # CG-CT2 CD-CT2 NE-NC2 HE-HC + 642 180 201 204 207 209 # CG-CT2 CD-CT2 NE-NC2 CZ-C + 643 223 205 204 207 208 # HD1-HA2 CD-CT2 NE-NC2 HE-HC + 644 222 205 204 207 209 # HD1-HA2 CD-CT2 NE-NC2 CZ-C + 645 223 206 204 207 208 # HD2-HA2 CD-CT2 NE-NC2 HE-HC + 646 222 206 204 207 209 # HD2-HA2 CD-CT2 NE-NC2 CZ-C + 647 186 204 207 209 210 # CD-CT2 NE-NC2 CZ-C NH1-NC2 + 648 186 204 207 209 213 # CD-CT2 NE-NC2 CZ-C NH2-NC2 + 649 287 208 207 209 210 # HE-HC NE-NC2 CZ-C NH1-NC2 + 650 287 208 207 209 213 # HE-HC NE-NC2 CZ-C NH2-NC2 + 651 287 207 209 210 211 # NE-NC2 CZ-C NH1-NC2 HH11-HC + 652 287 207 209 210 212 # NE-NC2 CZ-C NH1-NC2 HH12-HC + 653 287 207 209 213 214 # NE-NC2 CZ-C NH2-NC2 HH21-HC + 654 287 207 209 213 215 # NE-NC2 CZ-C NH2-NC2 HH22-HC + 655 287 210 209 213 214 # NH1-NC2 CZ-C NH2-NC2 HH21-HC + 656 287 210 209 213 215 # NH1-NC2 CZ-C NH2-NC2 HH22-HC + 657 287 211 210 209 213 # HH11-HC NH1-NC2 CZ-C NH2-NC2 + 658 287 212 210 209 213 # HH12-HC NH1-NC2 CZ-C NH2-NC2 + 659 198 196 216 218 219 # CA-CT1 C-C N-NH1 HN-H + 660 137 196 216 218 220 # CA-CT1 C-C N-NH1 CA-CT1 + 661 138 196 216 218 220 # CA-CT1 C-C N-NH1 CA-CT1 + 662 349 217 216 218 219 # O-O C-C N-NH1 HN-H + 663 347 217 216 218 220 # O-O C-C N-NH1 CA-CT1 + 664 240 216 218 220 221 # C-C N-NH1 CA-CT1 HA-HB1 + 665 170 216 218 220 222 # C-C N-NH1 CA-CT1 CB-CT2 + 666 25 216 218 220 230 # C-C N-NH1 CA-CT1 C-C + 667 241 219 218 220 221 # HN-H N-NH1 CA-CT1 HA-HB1 + 668 203 219 218 220 222 # HN-H N-NH1 CA-CT1 CB-CT2 + 669 200 219 218 220 230 # HN-H N-NH1 CA-CT1 C-C + 670 296 218 220 222 223 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 671 296 218 220 222 224 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 672 36 218 220 222 225 # N-NH1 CA-CT1 CB-CT2 CG-CC + 673 37 218 220 222 225 # N-NH1 CA-CT1 CB-CT2 CG-CC + 674 38 218 220 222 225 # N-NH1 CA-CT1 CB-CT2 CG-CC + 675 236 221 220 222 223 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 676 236 221 220 222 224 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 677 233 221 220 222 225 # HA-HB1 CA-CT1 CB-CT2 CG-CC + 678 343 218 220 230 231 # N-NH1 CA-CT1 C-C O-O + 679 292 218 220 230 232 # N-NH1 CA-CT1 C-C N-NH1 + 680 342 221 220 230 231 # HA-HB1 CA-CT1 C-C O-O + 681 291 221 220 230 232 # HA-HB1 CA-CT1 C-C N-NH1 + 682 340 222 220 230 231 # CB-CT2 CA-CT1 C-C O-O + 683 289 222 220 230 232 # CB-CT2 CA-CT1 C-C N-NH1 + 684 217 223 222 220 230 # HB1-HA2 CB-CT2 CA-CT1 C-C + 685 217 224 222 220 230 # HB2-HA2 CB-CT2 CA-CT1 C-C + 686 10 225 222 220 230 # CG-CC CB-CT2 CA-CT1 C-C + 687 11 225 222 220 230 # CG-CC CB-CT2 CA-CT1 C-C + 688 12 225 222 220 230 # CG-CC CB-CT2 CA-CT1 C-C + 689 148 220 222 225 226 # CA-CT1 CB-CT2 CG-CC OD1-O + 690 149 220 222 225 226 # CA-CT1 CB-CT2 CG-CC OD1-O + 691 150 220 222 225 226 # CA-CT1 CB-CT2 CG-CC OD1-O + 692 145 220 222 225 227 # CA-CT1 CB-CT2 CG-CC ND2-NH2 + 693 146 220 222 225 227 # CA-CT1 CB-CT2 CG-CC ND2-NH2 + 694 147 220 222 225 227 # CA-CT1 CB-CT2 CG-CC ND2-NH2 + 695 350 223 222 225 226 # HB1-HA2 CB-CT2 CG-CC OD1-O + 696 301 223 222 225 227 # HB1-HA2 CB-CT2 CG-CC ND2-NH2 + 697 350 224 222 225 226 # HB2-HA2 CB-CT2 CG-CC OD1-O + 698 301 224 222 225 227 # HB2-HA2 CB-CT2 CG-CC ND2-NH2 + 699 207 222 225 227 228 # CB-CT2 CG-CC ND2-NH2 HD21-H + 700 207 222 225 227 229 # CB-CT2 CG-CC ND2-NH2 HD22-H + 701 351 226 225 227 228 # OD1-O CG-CC ND2-NH2 HD21-H + 702 351 226 225 227 229 # OD1-O CG-CC ND2-NH2 HD22-H + 703 198 220 230 232 233 # CA-CT1 C-C N-NH1 HN-H + 704 137 220 230 232 234 # CA-CT1 C-C N-NH1 CA-CT1 + 705 138 220 230 232 234 # CA-CT1 C-C N-NH1 CA-CT1 + 706 349 231 230 232 233 # O-O C-C N-NH1 HN-H + 707 347 231 230 232 234 # O-O C-C N-NH1 CA-CT1 + 708 240 230 232 234 235 # C-C N-NH1 CA-CT1 HA-HB1 + 709 170 230 232 234 236 # C-C N-NH1 CA-CT1 CB-CT2 + 710 25 230 232 234 241 # C-C N-NH1 CA-CT1 C-C + 711 241 233 232 234 235 # HN-H N-NH1 CA-CT1 HA-HB1 + 712 203 233 232 234 236 # HN-H N-NH1 CA-CT1 CB-CT2 + 713 200 233 232 234 241 # HN-H N-NH1 CA-CT1 C-C + 714 296 232 234 236 237 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 715 296 232 234 236 238 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 716 297 232 234 236 239 # N-NH1 CA-CT1 CB-CT2 SG-S + 717 298 232 234 236 239 # N-NH1 CA-CT1 CB-CT2 SG-S + 718 299 232 234 236 239 # N-NH1 CA-CT1 CB-CT2 SG-S + 719 236 235 234 236 237 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 720 236 235 234 236 238 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 721 237 235 234 236 239 # HA-HB1 CA-CT1 CB-CT2 SG-S + 722 343 232 234 241 242 # N-NH1 CA-CT1 C-C O-O + 723 292 232 234 241 243 # N-NH1 CA-CT1 C-C N-NH1 + 724 342 235 234 241 242 # HA-HB1 CA-CT1 C-C O-O + 725 291 235 234 241 243 # HA-HB1 CA-CT1 C-C N-NH1 + 726 340 236 234 241 242 # CB-CT2 CA-CT1 C-C O-O + 727 289 236 234 241 243 # CB-CT2 CA-CT1 C-C N-NH1 + 728 217 237 236 234 241 # HB1-HA2 CB-CT2 CA-CT1 C-C + 729 217 238 236 234 241 # HB2-HA2 CB-CT2 CA-CT1 C-C + 730 19 239 236 234 241 # SG-S CB-CT2 CA-CT1 C-C + 731 20 239 236 234 241 # SG-S CB-CT2 CA-CT1 C-C + 732 21 239 236 234 241 # SG-S CB-CT2 CA-CT1 C-C + 733 159 234 236 239 240 # CA-CT1 CB-CT2 SG-S HG1-HS + 734 160 234 236 239 240 # CA-CT1 CB-CT2 SG-S HG1-HS + 735 161 234 236 239 240 # CA-CT1 CB-CT2 SG-S HG1-HS + 736 286 237 236 239 240 # HB1-HA2 CB-CT2 SG-S HG1-HS + 737 286 238 236 239 240 # HB2-HA2 CB-CT2 SG-S HG1-HS + 738 198 234 241 243 244 # CA-CT1 C-C N-NH1 HN-H + 739 137 234 241 243 245 # CA-CT1 C-C N-NH1 CA-CT1 + 740 138 234 241 243 245 # CA-CT1 C-C N-NH1 CA-CT1 + 741 349 242 241 243 244 # O-O C-C N-NH1 HN-H + 742 347 242 241 243 245 # O-O C-C N-NH1 CA-CT1 + 743 240 241 243 245 246 # C-C N-NH1 CA-CT1 HA-HB1 + 744 170 241 243 245 247 # C-C N-NH1 CA-CT1 CB-CT2 + 745 25 241 243 245 265 # C-C N-NH1 CA-CT1 C-C + 746 241 244 243 245 246 # HN-H N-NH1 CA-CT1 HA-HB1 + 747 203 244 243 245 247 # HN-H N-NH1 CA-CT1 CB-CT2 + 748 200 244 243 245 265 # HN-H N-NH1 CA-CT1 C-C + 749 296 243 245 247 248 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 + 750 296 243 245 247 249 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 + 751 171 243 245 247 250 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 752 172 243 245 247 250 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 753 173 243 245 247 250 # N-NH1 CA-CT1 CB-CT2 CG-CT2 + 754 236 246 245 247 248 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 + 755 236 246 245 247 249 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 + 756 235 246 245 247 250 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 + 757 343 243 245 265 266 # N-NH1 CA-CT1 C-C O-O + 758 292 243 245 265 267 # N-NH1 CA-CT1 C-C N-NH1 + 759 342 246 245 265 266 # HA-HB1 CA-CT1 C-C O-O + 760 291 246 245 265 267 # HA-HB1 CA-CT1 C-C N-NH1 + 761 340 247 245 265 266 # CB-CT2 CA-CT1 C-C O-O + 762 289 247 245 265 267 # CB-CT2 CA-CT1 C-C N-NH1 + 763 217 248 247 245 265 # HB1-HA2 CB-CT2 CA-CT1 C-C + 764 217 249 247 245 265 # HB2-HA2 CB-CT2 CA-CT1 C-C + 765 16 250 247 245 265 # CG-CT2 CB-CT2 CA-CT1 C-C + 766 17 250 247 245 265 # CG-CT2 CB-CT2 CA-CT1 C-C + 767 18 250 247 245 265 # CG-CT2 CB-CT2 CA-CT1 C-C + 768 157 245 247 250 251 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 + 769 157 245 247 250 252 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 + 770 154 245 247 250 253 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 771 155 245 247 250 253 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 772 156 245 247 250 253 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 + 773 218 248 247 250 251 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 + 774 218 248 247 250 252 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 + 775 177 248 247 250 253 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 + 776 218 249 247 250 251 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 + 777 218 249 247 250 252 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 + 778 177 249 247 250 253 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 + 779 177 247 250 253 254 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 + 780 177 247 250 253 255 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 + 781 178 247 250 253 256 # CB-CT2 CG-CT2 CD-CT2 NE-NC2 + 782 218 251 250 253 254 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 + 783 218 251 250 253 255 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 + 784 219 251 250 253 256 # HG1-HA2 CG-CT2 CD-CT2 NE-NC2 + 785 218 252 250 253 254 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 + 786 218 252 250 253 255 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 + 787 219 252 250 253 256 # HG2-HA2 CG-CT2 CD-CT2 NE-NC2 + 788 181 250 253 256 257 # CG-CT2 CD-CT2 NE-NC2 HE-HC + 789 180 250 253 256 258 # CG-CT2 CD-CT2 NE-NC2 CZ-C + 790 223 254 253 256 257 # HD1-HA2 CD-CT2 NE-NC2 HE-HC + 791 222 254 253 256 258 # HD1-HA2 CD-CT2 NE-NC2 CZ-C + 792 223 255 253 256 257 # HD2-HA2 CD-CT2 NE-NC2 HE-HC + 793 222 255 253 256 258 # HD2-HA2 CD-CT2 NE-NC2 CZ-C + 794 186 253 256 258 259 # CD-CT2 NE-NC2 CZ-C NH1-NC2 + 795 186 253 256 258 262 # CD-CT2 NE-NC2 CZ-C NH2-NC2 + 796 287 257 256 258 259 # HE-HC NE-NC2 CZ-C NH1-NC2 + 797 287 257 256 258 262 # HE-HC NE-NC2 CZ-C NH2-NC2 + 798 287 256 258 259 260 # NE-NC2 CZ-C NH1-NC2 HH11-HC + 799 287 256 258 259 261 # NE-NC2 CZ-C NH1-NC2 HH12-HC + 800 287 256 258 262 263 # NE-NC2 CZ-C NH2-NC2 HH21-HC + 801 287 256 258 262 264 # NE-NC2 CZ-C NH2-NC2 HH22-HC + 802 287 259 258 262 263 # NH1-NC2 CZ-C NH2-NC2 HH21-HC + 803 287 259 258 262 264 # NH1-NC2 CZ-C NH2-NC2 HH22-HC + 804 287 260 259 258 262 # HH11-HC NH1-NC2 CZ-C NH2-NC2 + 805 287 261 259 258 262 # HH12-HC NH1-NC2 CZ-C NH2-NC2 + 806 198 245 265 267 268 # CA-CT1 C-C N-NH1 HN-H + 807 137 245 265 267 269 # CA-CT1 C-C N-NH1 CA-CT1 + 808 138 245 265 267 269 # CA-CT1 C-C N-NH1 CA-CT1 + 809 349 266 265 267 268 # O-O C-C N-NH1 HN-H + 810 347 266 265 267 269 # O-O C-C N-NH1 CA-CT1 + 811 240 265 267 269 270 # C-C N-NH1 CA-CT1 HA-HB1 + 812 197 265 267 269 271 # C-C N-NH1 CA-CT1 CB-CT3 + 813 35 265 267 269 275 # C-C N-NH1 CA-CT1 C-CC + 814 241 268 267 269 270 # HN-H N-NH1 CA-CT1 HA-HB1 + 815 205 268 267 269 271 # HN-H N-NH1 CA-CT1 CB-CT3 + 816 201 268 267 269 275 # HN-H N-NH1 CA-CT1 C-CC + 817 402 267 269 271 272 # N-NH1 CA-CT1 CB-CT3 HB1-HA3 + 818 402 267 269 271 273 # N-NH1 CA-CT1 CB-CT3 HB2-HA3 + 819 402 267 269 271 274 # N-NH1 CA-CT1 CB-CT3 HB3-HA3 + 820 402 270 269 271 272 # HA-HB1 CA-CT1 CB-CT3 HB1-HA3 + 821 402 270 269 271 273 # HA-HB1 CA-CT1 CB-CT3 HB2-HA3 + 822 402 270 269 271 274 # HA-HB1 CA-CT1 CB-CT3 HB3-HA3 + 823 400 267 269 275 276 # N-NH1 CA-CT1 C-CC OT1-OC + 824 400 267 269 275 277 # N-NH1 CA-CT1 C-CC OT2-OC + 825 400 270 269 275 276 # HA-HB1 CA-CT1 C-CC OT1-OC + 826 400 270 269 275 277 # HA-HB1 CA-CT1 C-CC OT2-OC + 827 400 271 269 275 276 # CB-CT3 CA-CT1 C-CC OT1-OC + 828 400 271 269 275 277 # CB-CT3 CA-CT1 C-CC OT2-OC + 829 402 272 271 269 275 # HB1-HA3 CB-CT3 CA-CT1 C-CC + 830 402 273 271 269 275 # HB2-HA3 CB-CT3 CA-CT1 C-CC + 831 402 274 271 269 275 # HB3-HA3 CB-CT3 CA-CT1 C-CC + 832 277 278 279 280 281 # H5T-HN5 O5'-ON5 C5'-CN8B H5'-HN8 + 833 277 278 279 280 282 # H5T-HN5 O5'-ON5 C5'-CN8B H5''-HN8 + 834 96 278 279 280 283 # H5T-HN5 O5'-ON5 C5'-CN8B C4'-CN7 + 835 97 278 279 280 283 # H5T-HN5 O5'-ON5 C5'-CN8B C4'-CN7 + 836 98 278 279 280 283 # H5T-HN5 O5'-ON5 C5'-CN8B C4'-CN7 + 837 259 279 280 283 284 # O5'-ON5 C5'-CN8B C4'-CN7 H4'-HN7 + 838 388 279 280 283 285 # O5'-ON5 C5'-CN8B C4'-CN7 O4'-ON6 + 839 79 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 + 840 80 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 + 841 81 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 + 842 82 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 + 843 257 281 280 283 284 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 844 276 281 280 283 285 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 845 275 281 280 283 305 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 846 257 282 280 283 284 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 847 276 282 280 283 285 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 848 275 282 280 283 305 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 849 113 280 283 285 286 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B + 850 261 284 283 285 286 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B + 851 114 280 283 305 302 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 + 852 250 280 283 305 306 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 + 853 358 280 283 305 307 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 854 359 280 283 305 307 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 855 249 284 283 305 302 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 + 856 251 284 283 305 306 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 + 857 252 284 283 305 307 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 + 858 115 285 283 305 302 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 859 116 285 283 305 302 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 860 117 285 283 305 302 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 861 254 285 283 305 306 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 + 862 360 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 863 361 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 864 362 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 865 363 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 866 91 286 285 283 305 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 + 867 270 283 285 286 287 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 + 868 99 283 285 286 288 # C4'-CN7 O4'-ON6 C1'-CN7B N9-NN2 + 869 128 283 285 286 302 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 + 870 391 285 286 288 291 # O4'-ON6 C1'-CN7B N9-NN2 C8-CN4 + 871 392 285 286 288 297 # O4'-ON6 C1'-CN7B N9-NN2 C4-CN5 + 872 266 287 286 288 291 # H1'-HN7 C1'-CN7B N9-NN2 C8-CN4 + 873 267 287 286 288 297 # H1'-HN7 C1'-CN7B N9-NN2 C4-CN5 + 874 274 285 286 302 303 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 + 875 274 285 286 302 304 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 + 876 94 285 286 302 305 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 + 877 263 287 286 302 303 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 + 878 263 287 286 302 304 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 + 879 262 287 286 302 305 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 + 880 272 288 286 302 303 # N9-NN2 C1'-CN7B C2'-CN8 H2''-HN8 + 881 272 288 286 302 304 # N9-NN2 C1'-CN7B C2'-CN8 H2'-HN8 + 882 92 288 286 302 305 # N9-NN2 C1'-CN7B C2'-CN8 C3'-CN7 + 883 124 291 288 286 302 # C8-CN4 N9-NN2 C1'-CN7B C2'-CN8 + 884 125 297 288 286 302 # C4-CN5 N9-NN2 C1'-CN7B C2'-CN8 + 885 107 286 288 291 290 # C1'-CN7B N9-NN2 C8-CN4 N7-NN4 + 886 106 286 288 291 292 # C1'-CN7B N9-NN2 C8-CN4 H8-HN3 + 887 108 286 288 297 289 # C1'-CN7B N9-NN2 C4-CN5 C5-CN5 + 888 398 286 288 297 296 # C1'-CN7B N9-NN2 C4-CN5 N3-NN3A + 889 324 291 288 297 296 # C8-CN4 N9-NN2 C4-CN5 N3-NN3A + 890 323 290 289 297 296 # N7-NN4 C5-CN5 C4-CN5 N3-NN3A + 891 319 290 289 298 293 # N7-NN4 C5-CN5 C6-CN2 N1-NN3A + 892 331 290 289 298 299 # N7-NN4 C5-CN5 C6-CN2 N6-NN1 + 893 64 297 289 298 299 # C4-CN5 C5-CN5 C6-CN2 N6-NN1 + 894 66 291 290 289 297 # C8-CN4 N7-NN4 C5-CN5 C4-CN5 + 895 49 291 290 289 298 # C8-CN4 N7-NN4 C5-CN5 C6-CN2 + 896 71 289 290 291 292 # C5-CN5 N7-NN4 C8-CN4 H8-HN3 + 897 329 290 291 288 297 # N7-NN4 C8-CN4 N9-NN2 C4-CN5 + 898 69 292 291 288 297 # H8-HN3 C8-CN4 N9-NN2 C4-CN5 + 899 72 288 291 290 289 # N9-NN2 C8-CN4 N7-NN4 C5-CN5 + 900 59 294 293 298 299 # C2-CN4 N1-NN3A C6-CN2 N6-NN1 + 901 50 295 294 293 298 # H2-HN3 C2-CN4 N1-NN3A C6-CN2 + 902 51 296 294 293 298 # N3-NN3A C2-CN4 N1-NN3A C6-CN2 + 903 321 293 294 296 297 # N1-NN3A C2-CN4 N3-NN3A C4-CN5 + 904 70 295 294 296 297 # H2-HN3 C2-CN4 N3-NN3A C4-CN5 + 905 57 289 297 288 291 # C5-CN5 C4-CN5 N9-NN2 C8-CN4 + 906 311 288 297 289 290 # N9-NN2 C4-CN5 C5-CN5 N7-NN4 + 907 48 288 297 289 298 # N9-NN2 C4-CN5 C5-CN5 C6-CN2 + 908 322 296 297 289 298 # N3-NN3A C4-CN5 C5-CN5 C6-CN2 + 909 61 288 297 296 294 # N9-NN2 C4-CN5 N3-NN3A C2-CN4 + 910 60 289 297 296 294 # C5-CN5 C4-CN5 N3-NN3A C2-CN4 + 911 65 293 298 289 297 # N1-NN3A C6-CN2 C5-CN5 C4-CN5 + 912 63 289 298 293 294 # C5-CN5 C6-CN2 N1-NN3A C2-CN4 + 913 62 289 298 299 300 # C5-CN5 C6-CN2 N6-NN1 H61-HN1 + 914 62 289 298 299 301 # C5-CN5 C6-CN2 N6-NN1 H62-HN1 + 915 320 293 298 299 300 # N1-NN3A C6-CN2 N6-NN1 H61-HN1 + 916 320 293 298 299 301 # N1-NN3A C6-CN2 N6-NN1 H62-HN1 + 917 255 286 302 305 306 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 + 918 364 286 302 305 307 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 919 365 286 302 305 307 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 920 366 286 302 305 307 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 921 256 303 302 305 306 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 922 367 303 302 305 307 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 923 256 304 302 305 306 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 924 367 304 302 305 307 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 925 101 283 305 302 286 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B + 926 271 283 305 302 303 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 + 927 271 283 305 302 304 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 + 928 83 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 929 84 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 930 85 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 931 86 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 932 87 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 933 118 302 305 307 308 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 + 934 396 306 305 307 308 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 + 935 375 305 307 308 309 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 + 936 375 305 307 308 310 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 + 937 368 305 307 308 311 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 938 369 305 307 308 311 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 939 370 305 307 308 311 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 940 371 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 941 372 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 942 373 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 943 374 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 944 376 309 308 311 312 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B + 945 376 310 308 311 312 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B + 946 397 308 311 312 313 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 + 947 397 308 311 312 314 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 + 948 95 308 311 312 315 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 + 949 258 311 312 315 316 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 + 950 387 311 312 315 317 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 + 951 75 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 952 76 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 953 77 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 954 78 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 955 257 313 312 315 316 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 956 276 313 312 315 317 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 957 275 313 312 315 335 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 958 257 314 312 315 316 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 959 276 314 312 315 317 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 960 275 314 312 315 335 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 961 113 312 315 317 318 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B + 962 261 316 315 317 318 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B + 963 114 312 315 335 332 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 + 964 250 312 315 335 336 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 + 965 358 312 315 335 337 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 966 359 312 315 335 337 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 967 249 316 315 335 332 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 + 968 251 316 315 335 336 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 + 969 252 316 315 335 337 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 + 970 115 317 315 335 332 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 971 116 317 315 335 332 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 972 117 317 315 335 332 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 973 254 317 315 335 336 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 + 974 360 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 975 361 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 976 362 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 977 363 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 978 91 318 317 315 335 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 + 979 270 315 317 318 319 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 + 980 99 315 317 318 320 # C4'-CN7 O4'-ON6 C1'-CN7B N1-NN2 + 981 128 315 317 318 332 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 + 982 390 317 318 320 321 # O4'-ON6 C1'-CN7B N1-NN2 C6-CN3 + 983 389 317 318 320 325 # O4'-ON6 C1'-CN7B N1-NN2 C2-CN1 + 984 265 319 318 320 321 # H1'-HN7 C1'-CN7B N1-NN2 C6-CN3 + 985 264 319 318 320 325 # H1'-HN7 C1'-CN7B N1-NN2 C2-CN1 + 986 274 317 318 332 333 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 + 987 274 317 318 332 334 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 + 988 94 317 318 332 335 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 + 989 263 319 318 332 333 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 + 990 263 319 318 332 334 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 + 991 262 319 318 332 335 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 + 992 272 320 318 332 333 # N1-NN2 C1'-CN7B C2'-CN8 H2''-HN8 + 993 272 320 318 332 334 # N1-NN2 C1'-CN7B C2'-CN8 H2'-HN8 + 994 92 320 318 332 335 # N1-NN2 C1'-CN7B C2'-CN8 C3'-CN7 + 995 123 321 320 318 332 # C6-CN3 N1-NN2 C1'-CN7B C2'-CN8 + 996 122 325 320 318 332 # C2-CN1 N1-NN2 C1'-CN7B C2'-CN8 + 997 105 318 320 321 322 # C1'-CN7B N1-NN2 C6-CN3 H6-HN3 + 998 104 318 320 321 323 # C1'-CN7B N1-NN2 C6-CN3 C5-CN3 + 999 103 318 320 325 326 # C1'-CN7B N1-NN2 C2-CN1 O2-ON1C + 1000 102 318 320 325 327 # C1'-CN7B N1-NN2 C2-CN1 N3-NN3 + 1001 356 321 320 325 326 # C6-CN3 N1-NN2 C2-CN1 O2-ON1C + 1002 56 321 320 325 327 # C6-CN3 N1-NN2 C2-CN1 N3-NN3 + 1003 43 322 321 320 325 # H6-HN3 C6-CN3 N1-NN2 C2-CN1 + 1004 55 323 321 320 325 # C5-CN3 C6-CN3 N1-NN2 C2-CN1 + 1005 310 320 321 323 324 # N1-NN2 C6-CN3 C5-CN3 H5-HN3 + 1006 47 320 321 323 328 # N1-NN2 C6-CN3 C5-CN3 C4-CN2 + 1007 246 322 321 323 324 # H6-HN3 C6-CN3 C5-CN3 H5-HN3 + 1008 46 322 321 323 328 # H6-HN3 C6-CN3 C5-CN3 C4-CN2 + 1009 316 321 323 328 327 # C6-CN3 C5-CN3 C4-CN2 N3-NN3 + 1010 303 321 323 328 329 # C6-CN3 C5-CN3 C4-CN2 N4-NN1 + 1011 317 324 323 328 327 # H5-HN3 C5-CN3 C4-CN2 N3-NN3 + 1012 304 324 323 328 329 # H5-HN3 C5-CN3 C4-CN2 N4-NN1 + 1013 309 320 325 327 328 # N1-NN2 C2-CN1 N3-NN3 C4-CN2 + 1014 357 326 325 327 328 # O2-ON1C C2-CN1 N3-NN3 C4-CN2 + 1015 307 325 327 328 329 # C2-CN1 N3-NN3 C4-CN2 N4-NN1 + 1016 45 323 328 327 325 # C5-CN3 C4-CN2 N3-NN3 C2-CN1 + 1017 54 323 328 329 330 # C5-CN3 C4-CN2 N4-NN1 H41-HN1 + 1018 54 323 328 329 331 # C5-CN3 C4-CN2 N4-NN1 H42-HN1 + 1019 318 327 328 329 330 # N3-NN3 C4-CN2 N4-NN1 H41-HN1 + 1020 318 327 328 329 331 # N3-NN3 C4-CN2 N4-NN1 H42-HN1 + 1021 255 318 332 335 336 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 + 1022 364 318 332 335 337 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1023 365 318 332 335 337 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1024 366 318 332 335 337 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1025 256 333 332 335 336 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1026 367 333 332 335 337 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 1027 256 334 332 335 336 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1028 367 334 332 335 337 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 1029 101 315 335 332 318 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B + 1030 271 315 335 332 333 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 + 1031 271 315 335 332 334 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 + 1032 83 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1033 84 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1034 85 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1035 86 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1036 87 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1037 118 332 335 337 338 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 + 1038 396 336 335 337 338 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 + 1039 375 335 337 338 339 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 + 1040 375 335 337 338 340 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 + 1041 368 335 337 338 341 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1042 369 335 337 338 341 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1043 370 335 337 338 341 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1044 371 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1045 372 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1046 373 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1047 374 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1048 376 339 338 341 342 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B + 1049 376 340 338 341 342 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B + 1050 397 338 341 342 343 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 + 1051 397 338 341 342 344 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 + 1052 95 338 341 342 345 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 + 1053 258 341 342 345 346 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 + 1054 387 341 342 345 347 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 + 1055 75 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1056 76 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1057 77 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1058 78 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1059 257 343 342 345 346 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 1060 276 343 342 345 347 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 1061 275 343 342 345 368 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 1062 257 344 342 345 346 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 1063 276 344 342 345 347 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 1064 275 344 342 345 368 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 1065 113 342 345 347 348 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B + 1066 261 346 345 347 348 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B + 1067 114 342 345 368 365 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 + 1068 250 342 345 368 369 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 + 1069 358 342 345 368 370 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 1070 359 342 345 368 370 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 1071 249 346 345 368 365 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 + 1072 251 346 345 368 369 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 + 1073 252 346 345 368 370 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 + 1074 115 347 345 368 365 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1075 116 347 345 368 365 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1076 117 347 345 368 365 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1077 254 347 345 368 369 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 + 1078 360 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1079 361 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1080 362 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1081 363 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1082 91 348 347 345 368 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 + 1083 270 345 347 348 349 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 + 1084 100 345 347 348 350 # C4'-CN7 O4'-ON6 C1'-CN7B N9-NN2B + 1085 128 345 347 348 365 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 + 1086 394 347 348 350 351 # O4'-ON6 C1'-CN7B N9-NN2B C4-CN5 + 1087 395 347 348 350 351 # O4'-ON6 C1'-CN7B N9-NN2B C4-CN5 + 1088 393 347 348 350 363 # O4'-ON6 C1'-CN7B N9-NN2B C8-CN4 + 1089 269 349 348 350 351 # H1'-HN7 C1'-CN7B N9-NN2B C4-CN5 + 1090 268 349 348 350 363 # H1'-HN7 C1'-CN7B N9-NN2B C8-CN4 + 1091 274 347 348 365 366 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 + 1092 274 347 348 365 367 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 + 1093 94 347 348 365 368 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 + 1094 263 349 348 365 366 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 + 1095 263 349 348 365 367 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 + 1096 262 349 348 365 368 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 + 1097 273 350 348 365 366 # N9-NN2B C1'-CN7B C2'-CN8 H2''-HN8 + 1098 273 350 348 365 367 # N9-NN2B C1'-CN7B C2'-CN8 H2'-HN8 + 1099 93 350 348 365 368 # N9-NN2B C1'-CN7B C2'-CN8 C3'-CN7 + 1100 127 351 350 348 365 # C4-CN5 N9-NN2B C1'-CN7B C2'-CN8 + 1101 126 363 350 348 365 # C8-CN4 N9-NN2B C1'-CN7B C2'-CN8 + 1102 112 348 350 351 355 # C1'-CN7B N9-NN2B C4-CN5 N3-NN3G + 1103 111 348 350 351 361 # C1'-CN7B N9-NN2B C4-CN5 C5-CN5G + 1104 110 348 350 363 362 # C1'-CN7B N9-NN2B C8-CN4 N7-NN4 + 1105 109 348 350 363 364 # C1'-CN7B N9-NN2B C8-CN4 H8-HN3 + 1106 330 351 350 363 362 # C4-CN5 N9-NN2B C8-CN4 N7-NN4 + 1107 247 351 350 363 364 # C4-CN5 N9-NN2B C8-CN4 H8-HN3 + 1108 328 355 351 350 363 # N3-NN3G C4-CN5 N9-NN2B C8-CN4 + 1109 58 361 351 350 363 # C5-CN5G C4-CN5 N9-NN2B C8-CN4 + 1110 53 350 351 355 356 # N9-NN2B C4-CN5 N3-NN3G C2-CN2 + 1111 399 350 351 361 359 # N9-NN2B C4-CN5 C5-CN5G C6-CN1 + 1112 312 350 351 361 362 # N9-NN2B C4-CN5 C5-CN5G N7-NN4 + 1113 326 355 351 361 359 # N3-NN3G C4-CN5 C5-CN5G C6-CN1 + 1114 327 355 351 361 362 # N3-NN3G C4-CN5 C5-CN5G N7-NN4 + 1115 325 353 352 356 355 # H21-HN1 N2-NN1 C2-CN2 N3-NN3G + 1116 314 353 352 356 357 # H21-HN1 N2-NN1 C2-CN2 N1-NN2G + 1117 325 354 352 356 355 # H22-HN1 N2-NN1 C2-CN2 N3-NN3G + 1118 314 354 352 356 357 # H22-HN1 N2-NN1 C2-CN2 N1-NN2G + 1119 52 356 355 351 361 # C2-CN2 N3-NN3G C4-CN5 C5-CN5G + 1120 308 351 355 356 352 # C4-CN5 N3-NN3G C2-CN2 N2-NN1 + 1121 315 351 355 356 357 # C4-CN5 N3-NN3G C2-CN2 N1-NN2G + 1122 306 352 356 357 358 # N2-NN1 C2-CN2 N1-NN2G H1-HN2 + 1123 305 352 356 357 359 # N2-NN1 C2-CN2 N1-NN2G C6-CN1 + 1124 245 355 356 357 358 # N3-NN3G C2-CN2 N1-NN2G H1-HN2 + 1125 44 355 356 357 359 # N3-NN3G C2-CN2 N1-NN2G C6-CN1 + 1126 354 356 357 359 360 # C2-CN2 N1-NN2G C6-CN1 O6-ON1 + 1127 73 356 357 359 361 # C2-CN2 N1-NN2G C6-CN1 C5-CN5G + 1128 355 358 357 359 360 # H1-HN2 N1-NN2G C6-CN1 O6-ON1 + 1129 244 358 357 359 361 # H1-HN2 N1-NN2G C6-CN1 C5-CN5G + 1130 313 357 359 361 362 # N1-NN2G C6-CN1 C5-CN5G N7-NN4 + 1131 353 360 359 361 362 # O6-ON1 C6-CN1 C5-CN5G N7-NN4 + 1132 67 351 361 359 357 # C4-CN5 C5-CN5G C6-CN1 N1-NN2G + 1133 352 351 361 359 360 # C4-CN5 C5-CN5G C6-CN1 O6-ON1 + 1134 68 351 361 362 363 # C4-CN5 C5-CN5G N7-NN4 C8-CN4 + 1135 42 359 361 362 363 # C6-CN1 C5-CN5G N7-NN4 C8-CN4 + 1136 248 361 362 363 364 # C5-CN5G N7-NN4 C8-CN4 H8-HN3 + 1137 74 350 363 362 361 # N9-NN2B C8-CN4 N7-NN4 C5-CN5G + 1138 255 348 365 368 369 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 + 1139 364 348 365 368 370 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1140 365 348 365 368 370 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1141 366 348 365 368 370 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1142 256 366 365 368 369 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1143 367 366 365 368 370 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 1144 256 367 365 368 369 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1145 367 367 365 368 370 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 1146 101 345 368 365 348 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B + 1147 271 345 368 365 366 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 + 1148 271 345 368 365 367 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 + 1149 83 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1150 84 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1151 85 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1152 86 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1153 87 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1154 118 365 368 370 371 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 + 1155 396 369 368 370 371 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 + 1156 375 368 370 371 372 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 + 1157 375 368 370 371 373 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 + 1158 368 368 370 371 374 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1159 369 368 370 371 374 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1160 370 368 370 371 374 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1161 371 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1162 372 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1163 373 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1164 374 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1165 376 372 371 374 375 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B + 1166 376 373 371 374 375 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B + 1167 397 371 374 375 376 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 + 1168 397 371 374 375 377 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 + 1169 95 371 374 375 378 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 + 1170 258 374 375 378 379 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 + 1171 387 374 375 378 380 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 + 1172 75 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1173 76 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1174 77 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1175 78 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1176 257 376 375 378 379 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 1177 276 376 375 378 380 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 1178 275 376 375 378 398 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 1179 257 377 375 378 379 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 1180 276 377 375 378 380 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 1181 275 377 375 378 398 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 1182 113 375 378 380 381 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B + 1183 261 379 378 380 381 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B + 1184 114 375 378 398 395 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 + 1185 250 375 378 398 399 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 + 1186 358 375 378 398 400 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 1187 359 375 378 398 400 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 + 1188 249 379 378 398 395 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 + 1189 251 379 378 398 399 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 + 1190 252 379 378 398 400 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 + 1191 115 380 378 398 395 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1192 116 380 378 398 395 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1193 117 380 378 398 395 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1194 254 380 378 398 399 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 + 1195 360 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1196 361 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1197 362 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1198 363 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 + 1199 91 381 380 378 398 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 + 1200 270 378 380 381 382 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 + 1201 99 378 380 381 383 # C4'-CN7 O4'-ON6 C1'-CN7B N1-NN2 + 1202 128 378 380 381 395 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 + 1203 390 380 381 383 384 # O4'-ON6 C1'-CN7B N1-NN2 C6-CN3 + 1204 389 380 381 383 388 # O4'-ON6 C1'-CN7B N1-NN2 C2-CN1 + 1205 265 382 381 383 384 # H1'-HN7 C1'-CN7B N1-NN2 C6-CN3 + 1206 264 382 381 383 388 # H1'-HN7 C1'-CN7B N1-NN2 C2-CN1 + 1207 274 380 381 395 396 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 + 1208 274 380 381 395 397 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 + 1209 94 380 381 395 398 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 + 1210 263 382 381 395 396 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 + 1211 263 382 381 395 397 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 + 1212 262 382 381 395 398 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 + 1213 272 383 381 395 396 # N1-NN2 C1'-CN7B C2'-CN8 H2''-HN8 + 1214 272 383 381 395 397 # N1-NN2 C1'-CN7B C2'-CN8 H2'-HN8 + 1215 92 383 381 395 398 # N1-NN2 C1'-CN7B C2'-CN8 C3'-CN7 + 1216 123 384 383 381 395 # C6-CN3 N1-NN2 C1'-CN7B C2'-CN8 + 1217 122 388 383 381 395 # C2-CN1 N1-NN2 C1'-CN7B C2'-CN8 + 1218 105 381 383 384 385 # C1'-CN7B N1-NN2 C6-CN3 H6-HN3 + 1219 104 381 383 384 386 # C1'-CN7B N1-NN2 C6-CN3 C5-CN3 + 1220 103 381 383 388 389 # C1'-CN7B N1-NN2 C2-CN1 O2-ON1C + 1221 102 381 383 388 390 # C1'-CN7B N1-NN2 C2-CN1 N3-NN3 + 1222 356 384 383 388 389 # C6-CN3 N1-NN2 C2-CN1 O2-ON1C + 1223 56 384 383 388 390 # C6-CN3 N1-NN2 C2-CN1 N3-NN3 + 1224 43 385 384 383 388 # H6-HN3 C6-CN3 N1-NN2 C2-CN1 + 1225 55 386 384 383 388 # C5-CN3 C6-CN3 N1-NN2 C2-CN1 + 1226 310 383 384 386 387 # N1-NN2 C6-CN3 C5-CN3 H5-HN3 + 1227 47 383 384 386 391 # N1-NN2 C6-CN3 C5-CN3 C4-CN2 + 1228 246 385 384 386 387 # H6-HN3 C6-CN3 C5-CN3 H5-HN3 + 1229 46 385 384 386 391 # H6-HN3 C6-CN3 C5-CN3 C4-CN2 + 1230 316 384 386 391 390 # C6-CN3 C5-CN3 C4-CN2 N3-NN3 + 1231 303 384 386 391 392 # C6-CN3 C5-CN3 C4-CN2 N4-NN1 + 1232 317 387 386 391 390 # H5-HN3 C5-CN3 C4-CN2 N3-NN3 + 1233 304 387 386 391 392 # H5-HN3 C5-CN3 C4-CN2 N4-NN1 + 1234 309 383 388 390 391 # N1-NN2 C2-CN1 N3-NN3 C4-CN2 + 1235 357 389 388 390 391 # O2-ON1C C2-CN1 N3-NN3 C4-CN2 + 1236 307 388 390 391 392 # C2-CN1 N3-NN3 C4-CN2 N4-NN1 + 1237 45 386 391 390 388 # C5-CN3 C4-CN2 N3-NN3 C2-CN1 + 1238 54 386 391 392 393 # C5-CN3 C4-CN2 N4-NN1 H41-HN1 + 1239 54 386 391 392 394 # C5-CN3 C4-CN2 N4-NN1 H42-HN1 + 1240 318 390 391 392 393 # N3-NN3 C4-CN2 N4-NN1 H41-HN1 + 1241 318 390 391 392 394 # N3-NN3 C4-CN2 N4-NN1 H42-HN1 + 1242 255 381 395 398 399 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 + 1243 364 381 395 398 400 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1244 365 381 395 398 400 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1245 366 381 395 398 400 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 + 1246 256 396 395 398 399 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1247 367 396 395 398 400 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 1248 256 397 395 398 399 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1249 367 397 395 398 400 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 + 1250 101 378 398 395 381 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B + 1251 271 378 398 395 396 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 + 1252 271 378 398 395 397 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 + 1253 83 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1254 84 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1255 85 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1256 86 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1257 87 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 + 1258 118 395 398 400 401 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 + 1259 396 399 398 400 401 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 + 1260 375 398 400 401 402 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 + 1261 375 398 400 401 403 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 + 1262 368 398 400 401 404 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1263 369 398 400 401 404 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1264 370 398 400 401 404 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 + 1265 371 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1266 372 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1267 373 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1268 374 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B + 1269 376 402 401 404 405 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B + 1270 376 403 401 404 405 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B + 1271 397 401 404 405 406 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 + 1272 397 401 404 405 407 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 + 1273 95 401 404 405 408 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 + 1274 258 404 405 408 409 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 + 1275 387 404 405 408 410 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 + 1276 75 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1277 76 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1278 77 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1279 78 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 + 1280 257 406 405 408 409 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 1281 276 406 405 408 410 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 1282 275 406 405 408 428 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 1283 257 407 405 408 409 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 + 1284 276 407 405 408 410 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 + 1285 275 407 405 408 428 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 + 1286 113 405 408 410 411 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B + 1287 261 409 408 410 411 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B + 1288 114 405 408 428 425 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 + 1289 250 405 408 428 429 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 + 1290 377 405 408 428 430 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON5 + 1291 378 405 408 428 430 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON5 + 1292 249 409 408 428 425 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 + 1293 251 409 408 428 429 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 + 1294 253 409 408 428 430 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON5 + 1295 115 410 408 428 425 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1296 116 410 408 428 425 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1297 117 410 408 428 425 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 + 1298 254 410 408 428 429 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 + 1299 379 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 + 1300 380 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 + 1301 381 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 + 1302 382 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 + 1303 91 411 410 408 428 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 + 1304 270 408 410 411 412 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 + 1305 99 408 410 411 413 # C4'-CN7 O4'-ON6 C1'-CN7B N1-NN2 + 1306 128 408 410 411 425 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 + 1307 390 410 411 413 414 # O4'-ON6 C1'-CN7B N1-NN2 C6-CN3 + 1308 389 410 411 413 418 # O4'-ON6 C1'-CN7B N1-NN2 C2-CN1 + 1309 265 412 411 413 414 # H1'-HN7 C1'-CN7B N1-NN2 C6-CN3 + 1310 264 412 411 413 418 # H1'-HN7 C1'-CN7B N1-NN2 C2-CN1 + 1311 274 410 411 425 426 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 + 1312 274 410 411 425 427 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 + 1313 94 410 411 425 428 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 + 1314 263 412 411 425 426 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 + 1315 263 412 411 425 427 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 + 1316 262 412 411 425 428 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 + 1317 272 413 411 425 426 # N1-NN2 C1'-CN7B C2'-CN8 H2''-HN8 + 1318 272 413 411 425 427 # N1-NN2 C1'-CN7B C2'-CN8 H2'-HN8 + 1319 92 413 411 425 428 # N1-NN2 C1'-CN7B C2'-CN8 C3'-CN7 + 1320 123 414 413 411 425 # C6-CN3 N1-NN2 C1'-CN7B C2'-CN8 + 1321 122 418 413 411 425 # C2-CN1 N1-NN2 C1'-CN7B C2'-CN8 + 1322 105 411 413 414 415 # C1'-CN7B N1-NN2 C6-CN3 H6-HN3 + 1323 104 411 413 414 416 # C1'-CN7B N1-NN2 C6-CN3 C5-CN3 + 1324 103 411 413 418 419 # C1'-CN7B N1-NN2 C2-CN1 O2-ON1C + 1325 102 411 413 418 420 # C1'-CN7B N1-NN2 C2-CN1 N3-NN3 + 1326 356 414 413 418 419 # C6-CN3 N1-NN2 C2-CN1 O2-ON1C + 1327 56 414 413 418 420 # C6-CN3 N1-NN2 C2-CN1 N3-NN3 + 1328 43 415 414 413 418 # H6-HN3 C6-CN3 N1-NN2 C2-CN1 + 1329 55 416 414 413 418 # C5-CN3 C6-CN3 N1-NN2 C2-CN1 + 1330 310 413 414 416 417 # N1-NN2 C6-CN3 C5-CN3 H5-HN3 + 1331 47 413 414 416 421 # N1-NN2 C6-CN3 C5-CN3 C4-CN2 + 1332 246 415 414 416 417 # H6-HN3 C6-CN3 C5-CN3 H5-HN3 + 1333 46 415 414 416 421 # H6-HN3 C6-CN3 C5-CN3 C4-CN2 + 1334 316 414 416 421 420 # C6-CN3 C5-CN3 C4-CN2 N3-NN3 + 1335 303 414 416 421 422 # C6-CN3 C5-CN3 C4-CN2 N4-NN1 + 1336 317 417 416 421 420 # H5-HN3 C5-CN3 C4-CN2 N3-NN3 + 1337 304 417 416 421 422 # H5-HN3 C5-CN3 C4-CN2 N4-NN1 + 1338 309 413 418 420 421 # N1-NN2 C2-CN1 N3-NN3 C4-CN2 + 1339 357 419 418 420 421 # O2-ON1C C2-CN1 N3-NN3 C4-CN2 + 1340 307 418 420 421 422 # C2-CN1 N3-NN3 C4-CN2 N4-NN1 + 1341 45 416 421 420 418 # C5-CN3 C4-CN2 N3-NN3 C2-CN1 + 1342 54 416 421 422 423 # C5-CN3 C4-CN2 N4-NN1 H41-HN1 + 1343 54 416 421 422 424 # C5-CN3 C4-CN2 N4-NN1 H42-HN1 + 1344 318 420 421 422 423 # N3-NN3 C4-CN2 N4-NN1 H41-HN1 + 1345 318 420 421 422 424 # N3-NN3 C4-CN2 N4-NN1 H42-HN1 + 1346 255 411 425 428 429 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 + 1347 383 411 425 428 430 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON5 + 1348 384 411 425 428 430 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON5 + 1349 385 411 425 428 430 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON5 + 1350 256 426 425 428 429 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1351 386 426 425 428 430 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON5 + 1352 256 427 425 428 429 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 + 1353 386 427 425 428 430 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON5 + 1354 101 408 428 425 411 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B + 1355 271 408 428 425 426 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 + 1356 271 408 428 425 427 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 + 1357 88 408 428 430 431 # C4'-CN7 C3'-CN7 O3'-ON5 H3T-HN5 + 1358 89 408 428 430 431 # C4'-CN7 C3'-CN7 O3'-ON5 H3T-HN5 + 1359 90 408 428 430 431 # C4'-CN7 C3'-CN7 O3'-ON5 H3T-HN5 + 1360 119 425 428 430 431 # C2'-CN8 C3'-CN7 O3'-ON5 H3T-HN5 + 1361 120 425 428 430 431 # C2'-CN8 C3'-CN7 O3'-ON5 H3T-HN5 + 1362 121 425 428 430 431 # C2'-CN8 C3'-CN7 O3'-ON5 H3T-HN5 + 1363 260 429 428 430 431 # H3'-HN7 C3'-CN7 O3'-ON5 H3T-HN5 + +Improper Coeffs + + 1 0.000 0.00 # C HC HC NC2 + 2 90.000 0.00 # CN1 NN2G CN5G ON1 + 3 60.000 0.00 # CN2 NN3 CN3 NN1 + 4 40.000 0.00 # CN2 NN3A CN5 NN1 + 5 40.000 0.00 # CN2 NN3G NN2G NN1 + 6 0.500 0.00 # HR1 NR1 NR2 CPH2 + 7 0.500 0.00 # HR1 NR2 NR1 CPH2 + 8 0.500 0.00 # HR3 CPH1 NR2 CPH1 + 9 0.500 0.00 # HR3 NR2 CPH1 CPH1 + 10 6.000 0.00 # NN1 CN2 HN1 HN1 + 11 0.450 0.00 # NR1 CPH1 CPH2 H + 12 0.450 0.00 # NR1 CPH2 CPH1 H + 13 45.000 0.00 # O CT2 NH2 CC + 14 45.000 0.00 # O NH2 CT2 CC + 15 80.000 0.00 # CN1 X X ON1C + 16 4.000 0.00 # HN1 X X NN1 + 17 45.000 0.00 # NC2 X X C + 18 20.000 0.00 # NH1 X X H + 19 4.000 0.00 # NH2 X X H + 20 120.000 0.00 # O X X C + 21 96.000 0.00 # OC X X CC + +Impropers + + 1 20 17 5 19 18 # C-C CA-CT1 N-NH1 O-O + 2 18 19 17 21 20 # N-NH1 C-C CA-CT1 HN-H + 3 20 39 21 41 40 # C-C CA-CT1 N-NH1 O-O + 4 18 41 39 43 42 # N-NH1 C-C CA-CT1 HN-H + 5 20 50 43 52 51 # C-C CA-CT1 N-NH1 O-O + 6 18 52 50 54 53 # N-NH1 C-C CA-CT1 HN-H + 7 20 70 54 72 71 # C-C CA-CT1 N-NH1 O-O + 8 18 72 70 74 73 # N-NH1 C-C CA-CT1 HN-H + 9 14 79 76 81 80 # CG-CC CB-CT2 ND2-NH2 OD1-O + 10 13 79 81 76 80 # CG-CC ND2-NH2 CB-CT2 OD1-O + 11 19 81 79 83 82 # ND2-NH2 CG-CC HD22-H HD21-H + 12 19 81 79 82 83 # ND2-NH2 CG-CC HD21-H HD22-H + 13 20 84 74 86 85 # C-C CA-CT1 N-NH1 O-O + 14 18 86 84 88 87 # N-NH1 C-C CA-CT1 HN-H + 15 20 95 88 97 96 # C-C CA-CT1 N-NH1 O-O + 16 18 97 95 99 98 # N-NH1 C-C CA-CT2 HN-H + 17 20 102 99 104 103 # C-C CA-CT2 N-NH1 O-O + 18 18 104 102 106 105 # N-NH1 C-C CA-CT1 HN-H + 19 20 124 106 126 125 # C-C CA-CT1 N-NH1 O-O + 20 18 126 124 128 127 # N-NH1 C-C CA-CT1 HN-H + 21 21 136 133 138 137 # CD-CC CG-CT2 OE2-OC OE1-OC + 22 20 139 128 141 140 # C-C CA-CT1 N-NH1 O-O + 23 18 141 139 143 142 # N-NH1 C-C CA-CT2 HN-H + 24 20 146 143 148 147 # C-C CA-CT2 N-NH1 O-O + 25 18 148 146 150 149 # N-NH1 C-C CA-CT1 HN-H + 26 11 155 157 158 156 # ND1-NR1 CG-CPH1 CE1-CPH2 HD1-H + 27 12 155 158 157 156 # ND1-NR1 CE1-CPH2 CG-CPH1 HD1-H + 28 7 158 155 160 159 # CE1-CPH2 ND1-NR1 NE2-NR2 HE1-HR1 + 29 6 158 160 155 159 # CE1-CPH2 NE2-NR2 ND1-NR1 HE1-HR1 + 30 9 161 157 160 162 # CD2-CPH1 CG-CPH1 NE2-NR2 HD2-HR3 + 31 8 161 160 157 162 # CD2-CPH1 NE2-NR2 CG-CPH1 HD2-HR3 + 32 20 163 150 165 164 # C-C CA-CT1 N-NH1 O-O + 33 18 165 163 167 166 # N-NH1 C-C CA-CT1 HN-H + 34 20 182 167 184 183 # C-C CA-CT1 N-NH1 O-O + 35 18 184 182 186 185 # N-NH1 C-C CA-CT1 HN-H + 36 20 192 186 194 193 # C-C CA-CT1 N-NH1 O-O + 37 18 194 192 196 195 # N-NH1 C-C CA-CT1 HN-H + 38 17 209 210 213 207 # CZ-C NH1-NC2 NH2-NC2 NE-NC2 + 39 1 210 211 212 209 # NH1-NC2 HH11-HC HH12-HC CZ-C + 40 1 213 214 215 209 # NH2-NC2 HH21-HC HH22-HC CZ-C + 41 20 216 196 218 217 # C-C CA-CT1 N-NH1 O-O + 42 18 218 216 220 219 # N-NH1 C-C CA-CT1 HN-H + 43 14 225 222 227 226 # CG-CC CB-CT2 ND2-NH2 OD1-O + 44 13 225 227 222 226 # CG-CC ND2-NH2 CB-CT2 OD1-O + 45 19 227 225 229 228 # ND2-NH2 CG-CC HD22-H HD21-H + 46 19 227 225 228 229 # ND2-NH2 CG-CC HD21-H HD22-H + 47 20 230 220 232 231 # C-C CA-CT1 N-NH1 O-O + 48 18 232 230 234 233 # N-NH1 C-C CA-CT1 HN-H + 49 20 241 234 243 242 # C-C CA-CT1 N-NH1 O-O + 50 18 243 241 245 244 # N-NH1 C-C CA-CT1 HN-H + 51 17 258 259 262 256 # CZ-C NH1-NC2 NH2-NC2 NE-NC2 + 52 1 259 260 261 258 # NH1-NC2 HH11-HC HH12-HC CZ-C + 53 1 262 263 264 258 # NH2-NC2 HH21-HC HH22-HC CZ-C + 54 20 265 245 267 266 # C-C CA-CT1 N-NH1 O-O + 55 18 267 265 269 268 # N-NH1 C-C CA-CT1 HN-H + 56 21 275 269 277 276 # C-CC CA-CT1 OT2-OC OT1-OC + 57 4 298 293 289 299 # C6-CN2 N1-NN3A C5-CN5 N6-NN1 + 58 10 299 298 300 301 # N6-NN1 C6-CN2 H61-HN1 H62-HN1 + 59 15 325 320 327 326 # C2-CN1 N1-NN2 N3-NN3 O2-ON1C + 60 3 328 327 323 329 # C4-CN2 N3-NN3 C5-CN3 N4-NN1 + 61 10 329 328 330 331 # N4-NN1 C4-CN2 H41-HN1 H42-HN1 + 62 16 352 353 356 354 # N2-NN1 H21-HN1 C2-CN2 H22-HN1 + 63 5 356 355 357 352 # C2-CN2 N3-NN3G N1-NN2G N2-NN1 + 64 2 359 357 361 360 # C6-CN1 N1-NN2G C5-CN5G O6-ON1 + 65 15 388 383 390 389 # C2-CN1 N1-NN2 N3-NN3 O2-ON1C + 66 3 391 390 386 392 # C4-CN2 N3-NN3 C5-CN3 N4-NN1 + 67 10 392 391 393 394 # N4-NN1 C4-CN2 H41-HN1 H42-HN1 + 68 15 418 413 420 419 # C2-CN1 N1-NN2 N3-NN3 O2-ON1C + 69 3 421 420 416 422 # C4-CN2 N3-NN3 C5-CN3 N4-NN1 + 70 10 422 421 423 424 # N4-NN1 C4-CN2 H41-HN1 H42-HN1 + +CMAP + + 1 1 17 19 21 39 41 # C-C N-NH1 CA-CT1 C-C N-NH1 + 2 1 39 41 43 50 52 # C-C N-NH1 CA-CT1 C-C N-NH1 + 3 1 50 52 54 70 72 # C-C N-NH1 CA-CT1 C-C N-NH1 + 4 1 70 72 74 84 86 # C-C N-NH1 CA-CT1 C-C N-NH1 + 5 1 84 86 88 95 97 # C-C N-NH1 CA-CT1 C-C N-NH1 + 6 2 95 97 99 102 104 # C-C N-NH1 CA-CT2 C-C N-NH1 + 7 1 102 104 106 124 126 # C-C N-NH1 CA-CT1 C-C N-NH1 + 8 1 124 126 128 139 141 # C-C N-NH1 CA-CT1 C-C N-NH1 + 9 2 139 141 143 146 148 # C-C N-NH1 CA-CT2 C-C N-NH1 + 10 1 146 148 150 163 165 # C-C N-NH1 CA-CT1 C-C N-NH1 + 11 1 163 165 167 182 184 # C-C N-NH1 CA-CT1 C-C N-NH1 + 12 1 182 184 186 192 194 # C-C N-NH1 CA-CT1 C-C N-NH1 + 13 1 192 194 196 216 218 # C-C N-NH1 CA-CT1 C-C N-NH1 + 14 1 216 218 220 230 232 # C-C N-NH1 CA-CT1 C-C N-NH1 + 15 1 230 232 234 241 243 # C-C N-NH1 CA-CT1 C-C N-NH1 + 16 1 241 243 245 265 267 # C-C N-NH1 CA-CT1 C-C N-NH1 diff --git a/examples/charmm/1hvn/step4.0_minimization.inp b/examples/charmm/1hvn/step4.0_minimization.inp new file mode 100644 index 0000000000..fdc1c10416 --- /dev/null +++ b/examples/charmm/1hvn/step4.0_minimization.inp @@ -0,0 +1,45 @@ +echo screen +variable dcdfreq index 50 +variable outputname index step4.0_minimization + +units real +boundary p p p + +newton off +pair_style lj/charmmfsw/coul/long 10 12 +pair_modify mix arithmetic +kspace_style pppm 1e-6 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +special_bonds charmm +improper_style harmonic +timestep 1 + +fix cmap all cmap charmmff.cmap +fix_modify cmap energy yes +read_data step3_input.data fix cmap crossterm CMAP + +neighbor 2 bin +neigh_modify delay 5 every 1 + +velocity all create 303.15 73706 dist gaussian +include restraints/constraint_angletype + +fix 1 all nvt temp 303.15 303.15 100.0 + +shell sed -e "s/\$bb/1.0/g" -e "s/\$sc/0.1/g" step3_input.col > restraints/${outputname}.col +fix restraint all colvars restraints/${outputname}.col output ${outputname} + +thermo ${dcdfreq} +thermo_style custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol +dump 1 all dcd ${dcdfreq} ${outputname}.dcd +dump_modify 1 unwrap yes + +min_style cg +minimize 0.0 1.0e-8 10000 20000 + +write_dump all custom ${outputname}.dump id type x y z vx vy vz ix iy iz +write_data ${outputname}.data diff --git a/examples/charmm/1hvn/step4.1_equilibration.inp b/examples/charmm/1hvn/step4.1_equilibration.inp new file mode 100644 index 0000000000..b04dd15396 --- /dev/null +++ b/examples/charmm/1hvn/step4.1_equilibration.inp @@ -0,0 +1,50 @@ +echo screen +variable dcdfreq index 2500 +variable outputname index step4.1_equilibration +variable inputname index step4.0_minimization + +units real +boundary p p p + +newton off +pair_style lj/charmmfsw/coul/long 10 12 +pair_modify mix arithmetic +kspace_style pppm 1e-6 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +special_bonds charmm +improper_style harmonic +timestep 1 + +fix cmap all cmap charmmff.cmap +fix_modify cmap energy yes +read_data step3_input.data fix cmap crossterm CMAP + +variable laststep file ${inputname}.dump +next laststep +read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native + +neighbor 2 bin +neigh_modify delay 5 every 1 + +include restraints/constraint_angletype +fix 1 all shake 1e-6 500 ${dcdfreq} m 1.008 a ${constraint_angletype} + +fix 2 all nvt temp 303.15 303.15 100.0 + +shell sed -e "s/\$bb/1.0/g" -e "s/\$sc/0.1/g" step3_input.col > restraints/${outputname}.col +fix restraint all colvars restraints/${outputname}.col output ${outputname} + +thermo ${dcdfreq} +thermo_style custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol +dump 1 all dcd ${dcdfreq} ${outputname}.dcd +dump_modify 1 unwrap yes + +reset_timestep 0 +run 25000 +write_dump all custom ${outputname}.dump id type x y z vx vy vz ix iy iz +write_data ${outputname}.data + diff --git a/examples/charmm/1hvn/step5_production.inp b/examples/charmm/1hvn/step5_production.inp new file mode 100644 index 0000000000..5951c3052a --- /dev/null +++ b/examples/charmm/1hvn/step5_production.inp @@ -0,0 +1,46 @@ +echo screen +variable dcdfreq index 5000 +variable outputname index step5_production +variable inputname index step4.1_equilibration + +units real +boundary p p p + +newton off +pair_style lj/charmmfsw/coul/long 10 12 +pair_modify mix arithmetic +kspace_style pppm 1e-6 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +special_bonds charmm +improper_style harmonic +timestep 2 + +fix cmap all cmap charmmff.cmap +fix_modify cmap energy yes +read_data step3_input.data fix cmap crossterm CMAP + +variable laststep file ${inputname}.dump +next laststep +read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native + +neighbor 2 bin +neigh_modify delay 5 every 1 + +include restraints/constraint_angletype +fix 1 all shake 1e-6 500 0 m 1.008 a ${constraint_angletype} +fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 + +thermo ${dcdfreq} +thermo_style custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol +dump 1 all dcd ${dcdfreq} ${outputname}.dcd +dump_modify 1 unwrap yes +dump 2 all custom ${dcdfreq} ${outputname}.dump id type x y z vx vy vz ix iy iz +dump_modify 2 append no + +reset_timestep 0 +run 50000 +write_data ${outputname}.data From 3b4291c7506e6058dd77489158063f7c61510710 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 18 Jan 2024 18:15:42 -0500 Subject: [PATCH 004/332] remove undesired example --- examples/charmm/1hvn/charmmff.cmap | 340 - examples/charmm/1hvn/colvar.index | 28 - .../1hvn/restraints/constraint_angletype | 1 - examples/charmm/1hvn/restraints/posres.xyz | 10247 ------ .../1hvn/restraints/step4.0_minimization.col | 40 - .../1hvn/restraints/step4.1_equilibration.col | 40 - examples/charmm/1hvn/step3_input.col | 40 - examples/charmm/1hvn/step3_input.data | 25648 ---------------- examples/charmm/1hvn/step4.0_minimization.inp | 45 - .../charmm/1hvn/step4.1_equilibration.inp | 50 - examples/charmm/1hvn/step5_production.inp | 46 - 11 files changed, 36525 deletions(-) delete mode 100644 examples/charmm/1hvn/charmmff.cmap delete mode 100644 examples/charmm/1hvn/colvar.index delete mode 100644 examples/charmm/1hvn/restraints/constraint_angletype delete mode 100644 examples/charmm/1hvn/restraints/posres.xyz delete mode 100644 examples/charmm/1hvn/restraints/step4.0_minimization.col delete mode 100644 examples/charmm/1hvn/restraints/step4.1_equilibration.col delete mode 100644 examples/charmm/1hvn/step3_input.col delete mode 100644 examples/charmm/1hvn/step3_input.data delete mode 100644 examples/charmm/1hvn/step4.0_minimization.inp delete mode 100644 examples/charmm/1hvn/step4.1_equilibration.inp delete mode 100644 examples/charmm/1hvn/step5_production.inp diff --git a/examples/charmm/1hvn/charmmff.cmap b/examples/charmm/1hvn/charmmff.cmap deleted file mode 100644 index 6fea0c508f..0000000000 --- a/examples/charmm/1hvn/charmmff.cmap +++ /dev/null @@ -1,340 +0,0 @@ -#CMAP for C NH1 CT1 C NH1 CT1 C NH1; id=1 -#phi = -180.000000 - 0.130000 0.770000 0.970000 1.250000 2.120000 - 2.720000 2.090000 1.790000 0.780000 -0.690000 - 1.000000 -2.200000 -4.830000 -4.820000 -4.910000 - -3.590000 -2.770000 -2.780000 -2.450000 -2.350000 - -2.340000 -1.520000 -0.950000 -0.040000 - -#phi = -165.000000 - -0.130000 1.380000 1.580000 1.870000 2.400000 - 2.490000 2.440000 1.930000 1.090000 0.640000 - 0.260000 -2.800000 -4.010000 -4.140000 -3.420000 - -2.600000 -2.300000 -1.500000 -1.100000 -0.860000 - -0.640000 -0.210000 -1.080000 -1.120000 - -#phi = -150.000000 - 0.080000 1.420000 1.620000 2.050000 2.650000 - 2.720000 2.320000 1.990000 1.560000 2.460000 - -0.230000 -1.820000 -2.580000 -3.010000 -2.550000 - -1.890000 -1.350000 -0.730000 0.070000 -0.230000 - -0.770000 -1.280000 -1.290000 -0.820000 - -#phi = -135.000000 - 0.930000 1.520000 2.240000 2.550000 3.110000 - 2.920000 2.460000 2.190000 2.060000 1.850000 - 0.120000 -1.180000 -2.000000 -2.280000 -1.960000 - -1.340000 -0.930000 0.020000 0.310000 -0.520000 - -1.150000 -0.980000 -0.570000 -0.440000 - -#phi = -120.000000 - 1.360000 1.960000 2.700000 3.040000 3.700000 - 3.560000 2.640000 2.770000 2.720000 1.630000 - 0.710000 -0.790000 -2.120000 -2.630000 -1.800000 - -0.430000 -0.060000 0.440000 0.910000 -0.550000 - -0.970000 -0.860000 -0.250000 0.450000 - -#phi = -105.000000 - 2.050000 2.540000 2.820000 3.090000 3.370000 - 3.550000 3.070000 2.900000 2.960000 2.120000 - 0.910000 -0.820000 -2.090000 -2.240000 -1.460000 - 0.210000 0.080000 0.770000 1.040000 -0.120000 - -0.320000 -0.160000 0.310000 0.730000 - -#phi = -90.000000 - 1.450000 2.750000 2.740000 3.160000 3.450000 - 3.340000 3.180000 3.900000 3.340000 2.440000 - 0.910000 -0.610000 -1.510000 -1.620000 -0.960000 - -0.020000 0.420000 0.910000 0.460000 0.150000 - -0.070000 0.020000 0.280000 0.750000 - -#phi = -75.000000 - 1.380000 3.350000 2.350000 3.060000 3.810000 - 3.700000 3.580000 4.210000 3.540000 1.690000 - 0.100000 -0.680000 -0.120000 -0.430000 -0.600000 - 0.230000 0.420000 0.300000 0.550000 0.190000 - -0.250000 -0.190000 -0.250000 0.470000 - -#phi = -60.000000 - 0.240000 1.230000 1.720000 3.170000 4.210000 - 4.390000 4.280000 3.670000 2.270000 -0.480000 - -0.410000 -0.040000 -0.360000 -0.820000 -0.170000 - 0.140000 0.270000 0.320000 0.310000 -0.670000 - -0.950000 -1.530000 -1.480000 -0.200000 - -#phi = -45.000000 - -1.180000 0.080000 2.350000 4.210000 5.380000 - 5.390000 4.380000 2.460000 1.120000 0.110000 - 0.010000 -0.150000 -0.800000 -0.580000 0.080000 - 0.270000 -0.050000 0.380000 0.250000 -0.890000 - -1.580000 -1.950000 -1.980000 -2.000000 - -#phi = -30.000000 - -1.170000 1.070000 4.180000 6.740000 6.070000 - 4.810000 2.780000 1.320000 0.770000 -0.010000 - 0.280000 -0.710000 1.310000 1.520000 1.920000 - 2.220000 0.190000 0.530000 0.330000 -1.600000 - -2.850000 -3.550000 -3.280000 -2.660000 - -#phi = -15.000000 - 0.290000 5.590000 3.730000 3.220000 3.270000 - 2.520000 1.590000 1.380000 0.860000 0.660000 - 1.620000 0.850000 0.510000 0.740000 1.020000 - 1.620000 -0.340000 0.180000 -0.610000 -2.560000 - -3.790000 -3.810000 -3.160000 -1.750000 - -#phi = 0.000000 - 2.830000 0.790000 0.320000 0.480000 0.630000 - 0.980000 1.240000 1.670000 1.650000 2.520000 - 1.610000 0.780000 0.120000 0.070000 0.120000 - -1.570000 -1.210000 -1.930000 -2.600000 -3.790000 - -3.930000 -3.620000 -2.680000 -0.920000 - -#phi = 15.000000 - -0.780000 -1.910000 -2.050000 -1.850000 -1.050000 - 0.180000 1.680000 2.220000 1.360000 2.450000 - 1.440000 0.680000 -0.240000 -0.540000 -0.790000 - -2.180000 -3.210000 -4.350000 -3.940000 -3.910000 - -3.460000 -2.770000 1.760000 0.310000 - -#phi = 30.000000 - -2.960000 -3.480000 -3.440000 -2.400000 -1.130000 - 0.340000 1.430000 1.390000 0.970000 2.460000 - 1.520000 0.550000 -0.410000 -1.480000 -3.580000 - -4.130000 -4.560000 -4.440000 -3.580000 -2.960000 - -1.960000 -1.070000 -1.600000 -2.450000 - -#phi = 45.000000 - -4.020000 -3.840000 -3.370000 -2.330000 -0.980000 - 0.360000 0.810000 0.750000 0.500000 1.900000 - 0.770000 -0.420000 -3.290000 -3.910000 -4.520000 - -4.890000 -3.850000 -4.150000 -2.670000 -2.370000 - -2.860000 -3.420000 -3.670000 -3.600000 - -#phi = 60.000000 - -3.350000 -2.980000 -2.320000 -1.240000 -0.260000 - 0.720000 0.670000 0.440000 2.400000 1.630000 - -2.010000 -3.310000 -3.990000 -4.530000 -4.850000 - -3.770000 -3.940000 -3.890000 -2.610000 -3.510000 - -3.760000 -3.640000 -3.450000 -3.340000 - -#phi = 75.000000 - -2.250000 -1.640000 -1.010000 0.040000 0.640000 - 0.820000 0.520000 -0.010000 -0.370000 -1.190000 - -2.390000 -3.380000 -4.500000 -5.590000 -5.510000 - -4.940000 -3.830000 -3.840000 -3.700000 -4.150000 - -4.170000 -3.730000 -3.740000 -2.620000 - -#phi = 90.000000 - -1.720000 -1.180000 -0.430000 0.280000 0.810000 - 0.800000 0.480000 -0.340000 -0.790000 -1.770000 - -2.810000 -3.800000 -5.220000 -6.280000 -6.580000 - -5.640000 -5.060000 -4.020000 -4.150000 -4.470000 - -4.100000 -3.770000 -3.160000 -2.650000 - -#phi = 105.000000 - -1.850000 -1.090000 -0.450000 0.130000 1.010000 - 0.880000 0.490000 -0.220000 -0.860000 -1.680000 - -3.010000 -4.130000 -5.990000 -6.860000 -6.830000 - -5.850000 -3.860000 -4.860000 -4.910000 -4.720000 - -4.600000 -4.090000 -3.270000 -2.410000 - -#phi = 120.000000 - -1.970000 -1.120000 -0.540000 -0.150000 0.760000 - 1.040000 0.760000 0.310000 -0.330000 -1.870000 - -3.370000 -5.010000 -6.120000 -7.050000 -6.980000 - -3.700000 -4.510000 -5.090000 -5.420000 -4.850000 - -4.440000 -4.000000 -3.420000 -2.750000 - -#phi = 135.000000 - -2.110000 -1.170000 -0.320000 -0.010000 0.320000 - 1.090000 0.940000 0.630000 -0.170000 -1.830000 - -3.470000 -4.950000 -6.110000 -1.920000 -4.050000 - -5.000000 -5.000000 -4.840000 -4.890000 -4.300000 - -4.490000 -4.440000 -4.160000 -3.180000 - -#phi = 150.000000 - -1.760000 -0.400000 0.020000 0.360000 0.630000 - 1.260000 1.360000 0.950000 -0.070000 -1.480000 - -3.150000 1.840000 -1.760000 -5.090000 -5.740000 - -5.390000 -4.780000 -4.190000 -4.120000 -4.040000 - -4.130000 -4.030000 -4.030000 -2.940000 - -#phi = 165.000000 - -0.810000 -0.070000 0.380000 0.540000 1.280000 - 1.640000 1.700000 1.520000 0.630000 -1.090000 - -2.740000 -0.740000 -4.560000 -6.410000 -5.890000 - -5.140000 -4.190000 -3.670000 -3.840000 -3.560000 - -3.550000 -3.250000 -2.750000 -1.810000 - - -#CMAP for C NH1 CT2 C NH1 CT2 C NH1; id=2 -#phi = -180.000000 - 0.235350 0.182300 0.177200 0.396800 0.859400 - 1.489700 2.092500 2.297700 1.808600 0.696200 - -0.563300 -1.432700 -1.015100 1.426300 -0.564300 - 0.696200 1.808200 2.301700 2.092600 1.489100 - 0.859500 0.396900 0.176900 0.182400 - -#phi = -165.000000 - 0.020100 -0.203800 -0.269700 0.014200 0.620800 - 1.392400 2.046200 2.188200 1.683900 0.688500 - -0.373700 -0.703500 0.837800 3.704000 -0.730100 - 0.594100 1.713100 2.205800 2.026400 1.529800 - 1.027400 0.623800 0.348400 0.182800 - -#phi = -150.000000 - -0.533600 -0.807400 -0.804600 -0.379800 0.365300 - 1.168000 1.641000 1.618100 1.302200 0.615100 - 0.065700 0.738500 2.959500 -2.036600 -0.934600 - 0.407900 1.517000 1.984800 1.833100 1.435200 - 0.995600 0.562200 0.150600 -0.209000 - -#phi = -135.000000 - -1.208500 -1.429400 -1.319200 -0.817500 -0.112400 - 0.454400 0.737600 0.879300 0.850100 0.670300 - 0.943500 -2.651200 -2.829400 -2.199100 -1.065700 - 0.279600 1.322000 1.668300 1.521300 1.193900 - 0.765300 0.246000 -0.315500 -0.823200 - -#phi = -120.000000 - -1.789100 -1.965500 -1.860700 -1.447900 -0.896500 - -0.401000 -0.015100 0.321300 0.634600 0.976300 - -1.977500 -2.883200 -2.848500 -2.137900 -0.960300 - 0.308700 1.098100 1.245300 1.133600 0.881800 - 0.448200 -0.153900 -0.823700 -1.404300 - -#phi = -105.000000 - -2.246700 -2.487000 -2.473700 -2.135600 -1.577700 - -0.980600 -0.429100 0.144700 0.734000 -0.918300 - -2.299200 -2.882200 -2.668600 -1.847100 -0.719800 - 0.107000 0.496000 0.553500 0.584300 0.494000 - 0.098300 -0.529800 -1.237900 -1.840100 - -#phi = -90.000000 - -2.851100 -3.181100 -3.199500 -2.785300 -2.054300 - -1.242900 -0.476500 0.288100 -0.045300 -1.470600 - -2.558800 -2.869400 -2.450300 -1.582200 -0.930800 - -0.426400 -0.022700 0.000000 -0.097400 -0.136100 - -0.439600 -1.038600 -1.741000 -2.373200 - -#phi = -75.000000 - -3.961800 -4.268200 -4.109000 -3.364700 -2.252200 - -1.140400 -0.209800 0.487300 -0.746200 -2.127700 - -2.932100 -2.898500 -2.247900 -1.730400 -1.177200 - -0.448200 0.034900 -0.073300 -0.531600 -0.933300 - -1.360700 -2.009200 -2.745700 -3.424900 - -#phi = -60.000000 - -5.408000 -5.355100 -4.640100 -3.283200 -1.710200 - -0.423800 0.354400 -0.103700 -1.577700 -2.828300 - -3.151200 -2.649200 -2.183000 -1.761200 -0.981700 - -0.174700 0.262600 0.039200 -0.663000 -1.530700 - -2.478200 -3.465600 -4.334200 -5.011200 - -#phi = -45.000000 - -6.093200 -5.298400 -3.816620 -1.922530 -0.196160 - 0.768200 0.568500 -0.831300 -2.343900 -3.037100 - -2.663700 -2.191100 -2.022900 -1.438500 -0.649000 - 0.077000 0.441500 0.257500 -0.491100 -1.820600 - -3.473100 -4.895200 -5.790700 -6.205900 - -#phi = -30.000000 - -5.258225 -3.675795 -1.631110 0.430085 1.496470 - 0.318200 -0.555100 -1.695500 -2.434200 -2.192600 - -1.691300 -1.890000 -1.708500 -1.206300 -0.567400 - 0.054300 0.497200 0.599600 -0.171000 -2.137600 - -4.237000 -5.584100 -6.135100 -6.067000 - -#phi = -15.000000 - -3.161820 -0.902080 1.432450 -1.452885 -1.560780 - -1.665600 -1.783100 -1.755100 -1.329300 -0.731100 - -1.317000 -1.662800 -1.601200 -1.294900 -0.817300 - -0.197100 0.549500 0.850400 -0.689700 -2.819900 - -4.393000 -5.111500 -5.205690 -4.654785 - -#phi = 0.000000 - 0.034035 -2.349860 -3.412065 -3.620070 -3.450950 - -2.875650 -1.787800 -0.541250 0.410450 -0.372500 - -1.126850 -1.498450 -1.608700 -1.498450 -1.126850 - -0.372500 0.410450 -0.541250 -1.787800 -2.875650 - -3.450950 -3.620070 -3.412065 -2.349860 - -#phi = 15.000000 - -3.162345 -4.654785 -5.205690 -5.111500 -4.393000 - -2.819900 -0.689700 0.850400 0.549500 -0.197100 - -0.817300 -1.294900 -1.601200 -1.662800 -1.317000 - -0.731100 -1.329300 -1.755100 -1.783100 -1.665600 - -1.560780 -1.452885 1.432450 -0.902080 - -#phi = 30.000000 - -5.258220 -6.067000 -6.135100 -5.584100 -4.237000 - -2.137600 -0.171000 0.599600 0.497200 0.054300 - -0.567400 -1.206300 -1.708500 -1.890000 -1.691300 - -2.192600 -2.434200 -1.695500 -0.555100 0.318200 - 1.496470 0.430085 -1.631110 -3.675795 - -#phi = 45.000000 - -6.093300 -6.205900 -5.790700 -4.895200 -3.473100 - -1.820600 -0.491100 0.257500 0.441500 0.077000 - -0.649000 -1.438500 -2.022900 -2.191100 -2.663700 - -3.037100 -2.343900 -0.831300 0.568500 0.768200 - -0.196160 -1.922530 -3.816620 -5.298400 - -#phi = 60.000000 - -5.407500 -5.011200 -4.334200 -3.465600 -2.478200 - -1.530700 -0.663000 0.039200 0.262600 -0.174700 - -0.981700 -1.761200 -2.183000 -2.649200 -3.151200 - -2.828300 -1.577700 -0.103700 0.354400 -0.423800 - -1.710200 -3.283200 -4.640100 -5.355100 - -#phi = 75.000000 - -3.961900 -3.424900 -2.745700 -2.009200 -1.360700 - -0.933300 -0.531600 -0.073300 0.034900 -0.448200 - -1.177200 -1.730400 -2.247900 -2.898500 -2.932100 - -2.127700 -0.746200 0.487300 -0.209800 -1.140400 - -2.252200 -3.364700 -4.109000 -4.268200 - -#phi = 90.000000 - -2.854500 -2.373200 -1.741000 -1.038600 -0.439600 - -0.136100 -0.097400 0.000000 -0.022700 -0.426400 - -0.930800 -1.582200 -2.450300 -2.869400 -2.558800 - -1.470600 -0.045300 0.288100 -0.476500 -1.242900 - -2.054300 -2.785300 -3.199500 -3.181100 - -#phi = 105.000000 - -2.246400 -1.840100 -1.237900 -0.529800 0.098300 - 0.494000 0.584300 0.553500 0.496000 0.107000 - -0.719800 -1.847100 -2.668600 -2.882200 -2.299200 - -0.918300 0.734000 0.144700 -0.429100 -0.980600 - -1.577700 -2.135600 -2.473700 -2.487000 - -#phi = 120.000000 - -1.788800 -1.404300 -0.823700 -0.153900 0.448200 - 0.881800 1.133600 1.245300 1.098100 0.308700 - -0.960300 -2.137900 -2.848500 -2.883200 -1.977500 - 0.976300 0.634600 0.321300 -0.015100 -0.401000 - -0.896500 -1.447900 -1.860700 -1.965500 - -#phi = 135.000000 - -1.208900 -0.823200 -0.315500 0.246000 0.765300 - 1.193900 1.521300 1.668300 1.322000 0.279600 - -1.065700 -2.199100 -2.829400 -2.651200 0.943500 - 0.670300 0.850100 0.879300 0.737600 0.454400 - -0.112400 -0.817500 -1.319200 -1.429400 - -#phi = 150.000000 - -0.533400 -0.209000 0.150600 0.562200 0.995600 - 1.435200 1.833100 1.984800 1.517000 0.407900 - -0.934600 -2.036600 2.959500 0.738500 0.065700 - 0.615100 1.302200 1.618100 1.641000 1.168000 - 0.365300 -0.379800 -0.804600 -0.807400 - -#phi = 165.000000 - 0.019900 0.182800 0.348400 0.623800 1.027400 - 1.529800 2.026400 2.205800 1.713100 0.594100 - -0.730100 3.704000 0.837800 -0.703500 -0.373700 - 0.688500 1.683900 2.188200 2.046200 1.392400 - 0.620800 0.014200 -0.269700 -0.203800 - - diff --git a/examples/charmm/1hvn/colvar.index b/examples/charmm/1hvn/colvar.index deleted file mode 100644 index c636b9ba8e..0000000000 --- a/examples/charmm/1hvn/colvar.index +++ /dev/null @@ -1,28 +0,0 @@ -[ bb_rmsd ] - 1 5 17 18 19 21 39 40 41 43 - 50 51 52 54 70 71 72 74 84 85 - 86 88 95 96 97 99 102 103 104 106 - 124 125 126 128 139 140 141 143 146 147 - 148 150 163 164 165 167 182 183 184 186 - 192 193 194 196 216 217 218 220 230 231 - 232 234 241 242 243 245 265 266 267 269 - 275 279 280 283 305 307 308 309 310 311 - 312 315 335 337 338 339 340 341 342 345 - 368 370 371 372 373 374 375 378 398 400 - 401 402 403 404 405 408 428 430 - -[ sc_rmsd ] - 7 9 13 23 26 29 32 35 45 48 - 56 59 60 62 64 66 68 76 79 80 - 81 90 93 108 111 114 117 120 130 133 - 136 137 138 152 155 157 158 160 161 169 - 171 175 178 188 198 201 204 207 209 210 - 213 222 225 226 227 236 239 247 250 253 - 256 258 259 262 271 276 277 285 286 288 - 289 290 291 293 294 296 297 298 299 302 - 317 318 320 321 323 325 326 327 328 329 - 332 347 348 350 351 352 355 356 357 359 - 360 361 362 363 365 380 381 383 384 386 - 388 389 390 391 392 395 410 411 413 414 - 416 418 419 420 421 422 425 - diff --git a/examples/charmm/1hvn/restraints/constraint_angletype b/examples/charmm/1hvn/restraints/constraint_angletype deleted file mode 100644 index 4040e0e250..0000000000 --- a/examples/charmm/1hvn/restraints/constraint_angletype +++ /dev/null @@ -1 +0,0 @@ -variable constraint_angletype string "142" diff --git a/examples/charmm/1hvn/restraints/posres.xyz b/examples/charmm/1hvn/restraints/posres.xyz deleted file mode 100644 index ef22d9c755..0000000000 --- a/examples/charmm/1hvn/restraints/posres.xyz +++ /dev/null @@ -1,10247 +0,0 @@ -10245 -GENERATED BY CHARMM-GUI FF-Converter -N 5.62465 -8.28455 -0.38483 -HT1 5.05223 -9.12054 -0.13737 -HT2 6.61608 -8.59213 -0.34401 -HT3 5.39181 -8.05782 -1.37781 -CA 5.41143 -7.12264 0.49619 -HA 5.61019 -7.45181 1.50151 -CB 6.38390 -5.99192 0.11698 -HB 7.41343 -6.43528 0.08227 -CG1 6.07721 -5.41992 -1.25824 -HG11 5.15114 -4.80293 -1.25143 -HG12 5.95013 -6.21637 -2.01947 -HG13 6.91692 -4.77150 -1.55930 -CG2 6.43526 -4.88588 1.16538 -HG21 6.53772 -5.31124 2.18716 -HG22 5.53113 -4.24208 1.12071 -HG23 7.32509 -4.24012 0.99645 -C 3.94536 -6.71268 0.46124 -O 3.17323 -7.19424 -0.37149 -N 3.52279 -5.98366 1.49379 -HN 4.15494 -5.53758 2.12083 -CA 2.10245 -5.83710 1.79181 -HA 1.50104 -6.39034 1.08371 -CB 1.75990 -6.33175 3.19655 -HB1 1.81509 -7.43979 3.14589 -HB2 0.69583 -6.08824 3.43636 -CG 2.66214 -5.77194 4.29475 -HG1 2.51094 -4.67015 4.32674 -HG2 3.73726 -5.93454 4.06403 -CD 2.34874 -6.33430 5.66880 -HD1 1.35888 -5.93937 5.99465 -HD2 3.09839 -5.97136 6.40322 -CE 2.32979 -7.80690 5.74532 -HE1 1.37425 -8.21537 5.33621 -HE2 2.41564 -8.14846 6.80315 -NZ 3.42884 -8.41408 4.98453 -HZ1 4.35243 -8.00147 5.25099 -HZ2 3.31743 -8.22346 3.97320 -HZ3 3.47552 -9.44444 5.13627 -C 1.67592 -4.37772 1.65777 -O 2.28821 -3.48669 2.25210 -N 0.46828 -4.18710 1.13710 -HN -0.09389 -4.95920 0.83310 -CA -0.23044 -2.90465 1.25051 -HA 0.41387 -2.14523 0.82836 -CB -1.53552 -2.95497 0.46387 -HB1 -2.21659 -3.67233 0.97732 -HB2 -1.37016 -3.42393 -0.52530 -SG -2.39244 -1.37515 0.26786 -HG1 -3.32780 -1.85598 -0.53907 -C -0.47004 -2.57508 2.72373 -O -1.10527 -3.36528 3.43515 -N -0.46061 -1.26003 3.00358 -HN -0.06071 -0.61948 2.35363 -CA -0.58004 -0.81621 4.38828 -HA -0.89527 -1.63854 5.01536 -CB 0.72242 -0.19415 4.95192 -HB1 0.51894 0.46126 5.82918 -HB2 1.23261 0.41733 4.18123 -CG 1.68120 -1.23379 5.45590 -CD1 1.20192 -2.14684 6.40009 -HD1 0.19636 -2.04413 6.78498 -CE1 1.98127 -3.21520 6.81558 -HE1 1.60566 -3.91413 7.54808 -CZ 3.29007 -3.33532 6.34172 -HZ 3.93533 -4.09079 6.74624 -CD2 3.00451 -1.32960 5.02458 -HD2 3.41289 -0.48660 4.51180 -CE2 3.82320 -2.37458 5.46496 -HE2 4.86029 -2.41534 5.17145 -C -1.72378 0.17509 4.55474 -O -2.34732 0.21074 5.63221 -N -2.25453 0.64445 3.42814 -HN -1.77459 0.51920 2.56780 -CA -3.56162 1.29163 3.39453 -HA -3.54386 2.12013 4.09173 -CB -3.85860 1.84671 1.99616 -HB1 -3.82995 1.04915 1.23530 -HB2 -3.07862 2.60931 1.78007 -CG -5.16497 2.61262 1.92371 -OD1 -5.16806 3.84726 1.78403 -ND2 -6.26808 1.91962 2.21888 -HD21 -7.10830 2.44985 2.29577 -HD22 -6.23183 0.93745 2.36796 -C -4.63881 0.33491 3.90227 -O -5.32071 0.62110 4.88479 -N -4.54761 -0.91498 3.42756 -HN -3.84868 -1.15895 2.76468 -CA -5.52725 -1.91786 3.80663 -HA -6.27698 -1.47154 4.44786 -CB -6.29765 -2.46823 2.62144 -HB1 -6.83645 -1.61910 2.14441 -HB2 -7.09447 -3.14913 2.99392 -SG -5.32139 -3.33343 1.37388 -HG1 -5.33485 -2.38581 0.44299 -C -4.91277 -3.00266 4.67464 -O -5.53521 -3.48228 5.62771 -N -3.79883 -3.55775 4.19440 -HN -3.30764 -3.17591 3.41706 -CA -3.12152 -4.63028 4.90891 -HA1 -3.65722 -4.89159 5.81014 -HA2 -2.11372 -4.35284 5.15775 -C -3.09371 -5.90466 4.07809 -O -2.85828 -6.99682 4.59210 -N -3.52772 -5.77574 2.82363 -HN -3.85430 -4.90109 2.48483 -CA -3.51915 -6.90743 1.90524 -HA -3.60437 -7.83412 2.45891 -CB -4.67031 -6.83214 0.89961 -HB1 -4.50765 -7.60130 0.10967 -HB2 -4.65992 -5.85728 0.36571 -CG -6.04821 -7.07649 1.51474 -HG1 -6.55916 -6.09546 1.66398 -HG2 -5.90644 -7.50035 2.53735 -CD -6.91808 -7.99788 0.68339 -HD1 -6.36024 -8.30966 -0.23409 -HD2 -7.77827 -7.41098 0.27608 -CE -7.34905 -9.22917 1.37104 -HE1 -6.65923 -9.51296 2.19909 -HE2 -7.37372 -10.08629 0.65317 -NZ -8.70623 -9.10816 1.91936 -HZ1 -9.41115 -9.06888 1.15833 -HZ2 -8.78300 -8.26571 2.51961 -HZ3 -8.90962 -9.96121 2.51347 -C -2.19842 -6.96590 1.14579 -O -1.30930 -6.13963 1.36159 -N -1.99233 -8.08017 0.45014 -HN -2.68937 -8.77629 0.31901 -CA -0.71394 -8.35805 -0.18495 -HA 0.08767 -7.89556 0.37250 -CB -0.51442 -9.87962 -0.17629 -HB1 -0.60085 -10.16266 0.90741 -HB2 0.57492 -10.03408 -0.40848 -CG -1.29038 -10.79808 -0.93018 -HG1 -2.20176 -10.31205 -1.35385 -HG2 -1.68136 -11.60091 -0.25296 -CD -0.61289 -11.48869 -2.07646 -OE1 -0.41656 -10.97300 -3.16433 -OE2 -0.37894 -12.69230 -1.83156 -C -0.69648 -7.80902 -1.60963 -O -1.59019 -8.10204 -2.40644 -N 0.43557 -7.21619 -1.98152 -HN 1.19644 -7.07813 -1.34846 -CA 0.72936 -6.95019 -3.38448 -HA1 -0.04260 -7.32308 -4.04489 -HA2 1.69622 -7.38264 -3.60018 -C 0.86069 -5.44723 -3.62590 -O 1.84757 -4.99691 -4.21813 -N -0.25038 -4.73553 -3.44324 -HN -1.02835 -5.14101 -2.97604 -CA -0.41663 -3.41595 -4.04967 -HA 0.32126 -3.29066 -4.83326 -CB -1.80483 -3.20021 -4.69493 -HB1 -1.97681 -4.01796 -5.43154 -HB2 -1.82718 -2.25185 -5.26715 -ND1 -3.63783 -4.32133 -3.34005 -HD1 -3.59658 -5.20636 -3.81674 -CG -2.92733 -3.20422 -3.69992 -CE1 -4.38491 -4.04171 -2.28060 -HE1 -5.04237 -4.75198 -1.77399 -NE2 -4.15518 -2.79800 -1.91313 -CD2 -3.31283 -2.22614 -2.83682 -HD2 -3.01083 -1.19451 -2.75870 -C -0.14850 -2.31960 -3.02507 -O 0.24750 -2.59585 -1.89133 -N -0.11676 -1.08367 -3.51348 -HN -0.34892 -0.88231 -4.46137 -CA 0.33940 0.04897 -2.71335 -HA 1.03964 -0.31294 -1.99397 -CB 0.99758 1.13024 -3.65153 -HB 1.82949 0.73988 -4.26318 -CG2 0.02811 1.64837 -4.73850 -HG21 -0.96127 1.79815 -4.32984 -HG22 -0.02401 0.91024 -5.56840 -HG23 0.40964 2.59770 -5.17477 -CG1 1.57682 2.27925 -2.79164 -HG11 1.44982 2.20259 -1.70603 -HG12 1.11262 3.21410 -3.14959 -CD 3.10173 2.49815 -2.94779 -HD1 3.31564 2.92763 -3.95287 -HD2 3.67333 1.55709 -2.87591 -HD3 3.48106 3.22313 -2.19363 -C -0.83115 0.62176 -1.91685 -O -1.90592 0.86512 -2.49109 -N -0.47777 1.27765 -0.82721 -HN 0.42035 1.15242 -0.41713 -CA -1.30615 2.29898 -0.19117 -HA -2.13817 1.77738 0.22926 -CB -0.39604 2.97042 0.84603 -HB1 0.37599 3.62281 0.38225 -HB2 0.15176 2.16020 1.36642 -HB3 -1.01958 3.59255 1.51950 -C -1.84082 3.32562 -1.16902 -O -3.04654 3.56960 -1.25142 -N -0.93439 3.91655 -1.95150 -HN 0.03089 3.68682 -1.88468 -CA -1.27695 5.10282 -2.73159 -HA -1.65166 5.83993 -2.03206 -CB -0.05400 5.66084 -3.47056 -HB1 -0.03150 5.38560 -4.54702 -HB2 0.86786 5.21999 -3.02253 -CG 0.16342 7.15866 -3.29835 -HG1 1.03015 7.44970 -3.93297 -HG2 0.44134 7.39178 -2.24098 -CD -1.04824 7.93928 -3.67814 -HD1 -1.80145 7.87833 -2.85553 -HD2 -1.53193 7.52034 -4.57893 -NE -0.75280 9.35186 -3.87253 -HE -0.54390 9.90982 -3.06682 -CZ -0.73013 9.93379 -5.07324 -NH1 -0.76681 9.21893 -6.19367 -HH11 -0.86970 8.23012 -6.13097 -HH12 -0.84873 9.68888 -7.06187 -NH2 -0.60574 11.25972 -5.15193 -HH21 -0.43872 11.77092 -4.31340 -HH22 -0.49639 11.72720 -6.02024 -C -2.38796 4.79493 -3.72648 -O -2.94316 5.70039 -4.35347 -N -2.48670 3.51214 -4.07573 -HN -1.98348 2.81920 -3.56370 -CA -3.37490 3.08707 -5.15553 -HA -3.93483 3.94921 -5.49830 -CB -2.60893 2.61399 -6.36751 -HB1 -1.58658 3.04280 -6.38846 -HB2 -3.12708 3.02731 -7.26006 -CG -2.53480 1.12904 -6.61675 -OD1 -2.46513 0.68176 -7.77867 -ND2 -2.59841 0.33238 -5.55216 -HD21 -2.78864 -0.62242 -5.75262 -HD22 -2.73740 0.71920 -4.64353 -C -4.47354 2.18634 -4.61635 -O -5.02464 1.34752 -5.33234 -N -4.56547 2.16494 -3.29174 -HN -4.03821 2.80212 -2.72510 -CA -5.57388 1.33459 -2.61452 -HA -5.48989 0.32811 -3.00298 -CB -5.26469 1.34502 -1.11341 -HB1 -5.52212 2.34871 -0.70303 -HB2 -4.15839 1.24993 -1.02740 -SG -6.00275 0.01317 -0.16150 -HG1 -5.41969 -0.96689 -0.85435 -C -6.95840 1.83705 -2.95050 -O -7.21705 2.29755 -4.07360 -N -7.89086 1.69901 -2.01626 -HN -7.63153 1.38481 -1.10969 -CA -9.28893 2.00671 -2.25883 -HA -9.37528 3.07018 -2.43352 -CB -9.84841 1.23223 -3.46239 -HB1 -9.63993 0.14568 -3.36907 -HB2 -9.31566 1.56080 -4.38328 -CG -11.30974 1.51944 -3.77363 -HG1 -11.41230 1.60213 -4.88304 -HG2 -11.59018 2.52055 -3.36989 -CD -12.20790 0.46364 -3.22538 -HD1 -12.85040 0.92242 -2.43817 -HD2 -11.63372 -0.34303 -2.71321 -NE -13.00906 -0.16926 -4.26510 -HE -12.61114 -0.92166 -4.79350 -CZ -14.31485 0.05833 -4.42252 -NH1 -14.93643 1.02858 -3.75869 -HH11 -14.39706 1.60188 -3.15150 -HH12 -15.90763 1.21422 -3.92159 -NH2 -15.00013 -0.66922 -5.30341 -HH21 -14.71275 -1.60568 -5.49386 -HH22 -15.94009 -0.42813 -5.52347 -C -10.12455 1.69458 -1.01876 -O -10.95091 2.49984 -0.59269 -N -9.76749 0.59897 -0.35519 -HN -9.13012 -0.04741 -0.75026 -CA -10.34633 0.27335 0.94113 -HA -9.92786 -0.66932 1.26070 -CB -10.02013 1.35949 1.95820 -HB1 -10.55700 2.30645 1.73881 -HB2 -8.93297 1.56687 1.96301 -HB3 -10.32700 1.03123 2.97281 -C -11.85483 0.07264 0.81614 -OT1 -12.37694 0.20581 -0.32283 -OT2 -12.50152 -0.21604 1.85828 -H5T -4.53608 8.38382 1.38490 -O5' -4.76821 8.44089 2.32876 -C5' -4.47559 9.77001 2.78041 -H5' -5.19165 10.05914 3.58321 -H5'' -4.61543 10.46308 1.92118 -C4' -3.05655 9.87352 3.28104 -H4' -2.77562 10.93882 3.42979 -O4' -2.91702 9.21444 4.56633 -C1' -1.67076 8.57002 4.63183 -H1' -1.15712 8.93426 5.55443 -N9 -1.88195 7.09489 4.74300 -C5 -1.67867 4.99674 5.31601 -N7 -2.85737 5.09652 4.58976 -C8 -2.94657 6.35875 4.30809 -H8 -3.74209 6.81785 3.71668 -N1 0.13290 4.16024 6.55271 -C2 0.58691 5.40953 6.59919 -H2 1.53714 5.54420 7.12457 -N3 0.05926 6.50235 6.08688 -C4 -1.09337 6.22483 5.44642 -C6 -1.02095 3.90778 5.90685 -N6 -1.47079 2.64675 5.84431 -H61 -2.41367 2.43468 5.60632 -H62 -1.11740 2.03568 6.56330 -C2' -0.86715 8.98518 3.41817 -H2'' -0.23180 8.08307 3.40580 -H2' -0.45404 9.94395 3.78149 -C3' -1.98067 9.22282 2.40364 -H3' -2.36428 8.26972 1.97274 -O3' -1.54623 10.16771 1.41993 -P -0.24070 9.55445 0.68796 -O1P 0.45426 10.65354 -0.02557 -O2P -0.68469 8.35973 -0.08903 -O5' 0.75310 9.01908 1.83482 -C5' 1.64155 9.93570 2.48499 -H5' 1.26222 10.43851 3.38842 -H5'' 1.94735 10.76751 1.79857 -C4' 2.94299 9.24314 2.82649 -H4' 3.72608 9.97947 3.11250 -O4' 2.75320 8.36148 3.96066 -C1' 3.47493 7.17486 3.75974 -H1' 4.11921 7.06504 4.66454 -N1 2.53359 6.02173 3.64654 -C6 1.30480 6.16637 3.08518 -H6 1.13339 7.11238 2.61508 -C5 0.40983 5.14516 3.09324 -H5 -0.58288 5.24525 2.66140 -C2 2.94095 4.80337 4.19135 -O2 4.08952 4.70656 4.63912 -N3 2.09060 3.74690 4.12510 -C4 0.85754 3.89300 3.62095 -N4 0.06866 2.82993 3.57870 -H41 0.50821 2.07135 4.04792 -H42 -0.91500 2.93714 3.65973 -C2' 4.36419 7.36614 2.55008 -H2'' 4.47700 6.29545 2.31797 -H2' 5.20024 7.91207 3.02389 -C3' 3.51611 8.33419 1.73327 -H3' 2.69164 7.81808 1.18989 -O3' 4.35553 9.11670 0.87315 -P 5.10698 8.09962 -0.13809 -O1P 6.24846 8.81136 -0.76012 -O2P 4.06694 7.49427 -1.02277 -O5' 5.71385 6.90159 0.74898 -C5' 6.94201 7.11620 1.46280 -H5' 6.88822 7.52314 2.48776 -H5'' 7.59978 7.82679 0.90849 -C4' 7.71831 5.81894 1.53027 -H4' 8.77102 5.98690 1.83962 -O4' 7.12887 4.93923 2.51826 -C1' 7.13298 3.62121 2.03653 -H1' 7.61865 2.99681 2.81556 -N9 5.72866 3.14282 1.86279 -C4 5.29086 1.85468 2.08360 -N2 6.03546 -1.48512 2.76441 -H21 5.65779 -2.34284 2.43639 -H22 7.02754 -1.38523 2.81496 -N3 6.09081 0.79963 2.39605 -C2 5.41327 -0.34186 2.47732 -N1 4.04938 -0.43217 2.27019 -H1 3.60081 -1.32343 2.37471 -C6 3.20813 0.64471 1.95581 -O6 2.00609 0.45320 1.79227 -C5 3.93663 1.85888 1.85857 -N7 3.50030 3.14410 1.53084 -C8 4.60634 3.84884 1.48789 -H8 4.67384 4.88824 1.17652 -C2' 7.95870 3.58776 0.76983 -H2'' 7.48961 2.68777 0.35253 -H2' 8.96792 3.53055 1.21363 -C3' 7.70797 4.99221 0.23471 -H3' 6.71683 5.06989 -0.27035 -O3' 8.79794 5.40933 -0.59225 -P 8.89529 4.38319 -1.83974 -O1P 10.22258 4.54558 -2.47911 -O2P 7.66988 4.56843 -2.67156 -O5' 8.82812 2.89091 -1.24055 -C5' 10.01021 2.31756 -0.66472 -H5' 10.20095 2.47385 0.41031 -H5'' 10.93459 2.69187 -1.17434 -C4' 10.01662 0.82101 -0.90681 -H4' 11.01588 0.37980 -0.69982 -O4' 9.08391 0.17991 0.00448 -C1' 8.39025 -0.83552 -0.67214 -H1' 8.55657 -1.75069 -0.05591 -N1 6.93724 -0.50828 -0.73940 -C6 6.50606 0.77467 -0.85194 -H6 7.27263 1.50521 -1.01119 -C5 5.18121 1.07205 -0.79372 -H5 4.81501 2.09561 -0.85084 -C2 6.03572 -1.56937 -0.64948 -O2 6.47554 -2.72392 -0.61489 -N3 4.70663 -1.29748 -0.68655 -C4 4.27081 -0.03277 -0.73515 -N4 2.96446 0.18147 -0.76180 -H41 2.44500 -0.64286 -0.54438 -H42 2.64278 1.06895 -0.43717 -C2' 9.04586 -1.03173 -2.02072 -H2'' 8.18599 -1.44887 -2.54974 -H2' 9.88714 -1.70041 -1.76553 -C3' 9.54290 0.38146 -2.30125 -H3' 8.72490 1.04708 -2.66303 -O3' 10.66869 0.34026 -3.18291 -P 10.19408 -0.29401 -4.58885 -O1P 11.40257 -0.67311 -5.36309 -O2P 9.22094 0.65247 -5.20725 -O5' 9.38704 -1.65303 -4.27726 -C5' 10.11920 -2.85140 -4.00223 -H5' 10.44341 -2.99312 -2.95871 -H5'' 11.05961 -2.90344 -4.60646 -C4' 9.33225 -4.06394 -4.45063 -H4' 9.97301 -4.97417 -4.46446 -O4' 8.27233 -4.32887 -3.49299 -C1' 7.10983 -4.70694 -4.17318 -H1' 6.81445 -5.69900 -3.76265 -N1 6.03549 -3.69084 -3.96903 -C6 6.32481 -2.36362 -3.88813 -H6 7.35689 -2.11283 -3.99687 -C5 5.34776 -1.45876 -3.61024 -H5 5.55326 -0.39811 -3.47891 -C2 4.71350 -4.13790 -4.00720 -O2 4.49400 -5.33615 -4.21387 -N3 3.71804 -3.23511 -3.82681 -C4 3.99863 -1.94141 -3.61583 -N4 2.99109 -1.10045 -3.44290 -H41 2.13251 -1.59320 -3.32037 -H42 3.13274 -0.24048 -2.96366 -C2' 7.46713 -4.94310 -5.62352 -H2'' 6.62881 -4.73733 -6.31881 -H2' 7.82975 -5.98473 -5.76636 -C3' 8.61581 -3.94943 -5.79898 -H3' 8.24837 -2.91793 -5.98307 -O3' 9.48409 -4.41207 -6.83903 -H3T 10.02003 -3.66768 -7.14997 -OH2 -11.84850 -13.93120 -17.09815 -H1 -12.02326 -12.97613 -17.25304 -H2 -12.52284 -14.31664 -17.68694 -OH2 -13.02401 -14.75083 -13.18952 -H1 -12.84633 -15.22631 -12.35254 -H2 -13.45734 -15.45300 -13.70687 -OH2 -21.01618 -15.35990 -11.91458 -H1 -20.88849 -16.14464 -11.34717 -H2 -20.14822 -14.93957 -11.84179 -OH2 -9.29224 -11.72453 -15.01798 -H1 -9.74027 -12.44637 -14.55186 -H2 -9.05018 -11.12089 -14.29021 -OH2 -19.64035 -10.63491 -13.61629 -H1 -19.88569 -11.54935 -13.87558 -H2 -18.69172 -10.75765 -13.43147 -OH2 -22.98692 -16.95826 -17.91045 -H1 -23.26465 -16.18536 -17.39373 -H2 -23.81710 -17.31916 -18.24695 -OH2 -22.54513 -15.14949 -15.61264 -H1 -22.16890 -16.01717 -15.35439 -H2 -21.76747 -14.66594 -15.91433 -OH2 -11.99487 -6.67983 -14.64988 -H1 -11.65591 -7.31829 -15.30849 -H2 -12.43834 -7.25985 -14.02256 -OH2 -14.71956 -12.30323 -12.93491 -H1 -14.31477 -13.07552 -13.37004 -H2 -13.95877 -12.02132 -12.39023 -OH2 -5.87050 -20.76424 -12.23032 -H1 -5.65822 -20.07492 -11.56813 -H2 -5.37495 -20.45063 -13.00587 -OH2 -11.50001 -17.96449 -12.90695 -H1 -11.25890 -18.90756 -12.79555 -H2 -11.66897 -17.93794 -13.86933 -OH2 -18.02488 -19.86864 -15.48627 -H1 -17.96315 -18.99882 -15.93378 -H2 -18.50668 -20.36667 -16.17982 -OH2 -10.35598 -19.62277 -17.28474 -H1 -9.87932 -19.95717 -16.48601 -H2 -9.62551 -19.20445 -17.77462 -OH2 -21.73182 -17.65924 -14.86586 -H1 -21.01432 -18.14370 -14.41325 -H2 -21.58477 -17.96695 -15.78450 -OH2 -16.77605 -16.01646 -15.18375 -H1 -15.93057 -16.44500 -14.92979 -H2 -17.15184 -16.67247 -15.81274 -OH2 -5.42482 -19.20518 -9.98511 -H1 -6.23409 -18.66613 -10.11115 -H2 -5.35868 -19.22570 -9.01887 -OH2 -19.36137 -20.93442 -11.43427 -H1 -19.65303 -20.37678 -12.18093 -H2 -20.09291 -20.77655 -10.79493 -OH2 -12.35752 -11.46078 -18.08371 -H1 -12.43464 -11.35528 -19.05101 -H2 -12.82365 -10.65596 -17.77009 -OH2 -16.83552 -13.17776 -11.43959 -H1 -17.39101 -12.43237 -11.12056 -H2 -16.12228 -12.70950 -11.92265 -OH2 -9.14192 -20.20483 -14.93578 -H1 -9.61080 -20.72767 -14.26839 -H2 -8.59754 -19.61886 -14.36708 -OH2 -19.79411 -19.17635 -13.53231 -H1 -19.22183 -18.57034 -13.01240 -H2 -19.13746 -19.50342 -14.19125 -OH2 -18.42191 -11.13188 -10.35778 -H1 -18.40201 -10.15844 -10.48580 -H2 -19.35791 -11.23873 -10.08536 -OH2 -22.32754 -11.45433 -19.62013 -H1 -23.24652 -11.24564 -19.81917 -H2 -22.06903 -10.70502 -19.04945 -OH2 -8.89981 -9.79771 -13.00040 -H1 -9.86018 -9.74834 -12.79144 -H2 -8.70706 -8.86310 -13.19770 -OH2 -8.13279 -21.52103 -10.84379 -H1 -8.94594 -21.57777 -11.36365 -H2 -7.46740 -21.27701 -11.52705 -OH2 -15.79022 -23.28946 -14.39559 -H1 -15.80083 -24.25199 -14.30031 -H2 -16.59907 -23.02594 -13.90477 -OH2 -10.79117 -8.13872 -16.66950 -H1 -10.34407 -8.99251 -16.88814 -H2 -10.00241 -7.54426 -16.67190 -OH2 -9.49080 -10.39141 -17.45016 -H1 -9.86765 -11.05960 -18.03804 -H2 -9.34108 -10.91427 -16.63278 -OH2 -7.79586 -11.76298 -9.29427 -H1 -7.84731 -12.37258 -10.06537 -H2 -7.81352 -10.88843 -9.72956 -OH2 -13.30124 -14.81248 -19.26715 -H1 -13.97881 -14.14889 -19.51835 -H2 -12.69028 -14.75298 -20.02083 -OH2 -13.37225 -16.24225 -22.36737 -H1 -12.60649 -16.03637 -21.80343 -H2 -12.95703 -16.51363 -23.19252 -OH2 -6.01982 -15.27289 -11.03672 -H1 -6.74321 -14.62163 -11.13940 -H2 -5.43473 -15.00986 -11.77880 -OH2 -9.74613 -14.59206 -18.66325 -H1 -10.43306 -14.34525 -17.99825 -H2 -9.13110 -15.10096 -18.09461 -OH2 -10.06653 -16.56615 -9.21980 -H1 -10.13434 -15.84953 -8.56123 -H2 -10.73877 -16.28500 -9.87350 -OH2 -18.24908 -14.06454 -16.50931 -H1 -18.49996 -14.44607 -17.37756 -H2 -17.68085 -14.76938 -16.13430 -OH2 -16.78487 -10.54835 -13.88918 -H1 -16.74850 -10.56183 -14.86090 -H2 -16.05092 -11.14703 -13.64253 -OH2 -18.08472 -15.16399 -12.90161 -H1 -17.53271 -15.36731 -13.69038 -H2 -17.55152 -14.47484 -12.44841 -OH2 -11.42666 -9.61560 -12.02267 -H1 -11.97769 -9.16183 -11.38013 -H2 -11.74795 -10.53728 -11.91048 -OH2 -16.81877 -10.83603 -8.16814 -H1 -17.40366 -10.15880 -7.75501 -H2 -17.38316 -11.08756 -8.93112 -OH2 -11.05993 -15.38145 -20.93890 -H1 -10.55876 -15.01388 -20.17468 -H2 -10.57567 -14.96164 -21.68922 -OH2 -20.00085 -14.85145 -8.77163 -H1 -19.96389 -14.06022 -8.19916 -H2 -20.94773 -14.84945 -9.01025 -OH2 -13.26302 -8.96878 -17.36491 -H1 -12.36635 -8.68062 -17.10356 -H2 -13.62010 -8.16944 -17.77202 -OH2 -18.68113 -8.97838 -7.49842 -H1 -18.78729 -8.68744 -8.42422 -H2 -19.61904 -9.14128 -7.23265 -OH2 -7.57630 -23.65861 -21.48611 -H1 -8.18342 -23.25193 -20.83339 -H2 -7.03185 -22.89237 -21.76426 -OH2 -19.08762 -14.92070 -19.07463 -H1 -19.62782 -14.26031 -19.55913 -H2 -19.63557 -15.71287 -19.14262 -OH2 -6.04041 -9.20807 -22.65175 -H1 -5.76819 -8.28255 -22.48923 -H2 -5.19664 -9.68515 -22.53684 -OH2 -22.97218 -12.67863 -10.10121 -H1 -23.46296 -12.81368 -10.91996 -H2 -22.99827 -13.57106 -9.70111 -OH2 -23.27788 -9.85436 -13.31875 -H1 -22.34796 -10.06557 -13.47284 -H2 -23.20062 -9.26709 -12.54708 -OH2 -5.29252 -9.12763 -7.11052 -H1 -5.33785 -10.01728 -7.51617 -H2 -5.50276 -9.35501 -6.18663 -OH2 -14.33948 -9.80990 -8.75765 -H1 -14.40872 -8.97652 -8.23587 -H2 -15.24590 -10.16134 -8.60416 -OH2 -13.49305 -6.02086 -18.88195 -H1 -13.75355 -5.90330 -19.81084 -H2 -13.77787 -5.17800 -18.47932 -OH2 -20.11802 -7.11336 -16.92523 -H1 -19.93360 -7.42467 -16.01072 -H2 -20.71887 -7.81861 -17.23848 -OH2 -10.93623 -6.49992 -21.92646 -H1 -10.32805 -7.08082 -22.43609 -H2 -10.67698 -6.70693 -21.00933 -OH2 -10.85413 -6.64011 -19.16104 -H1 -11.81118 -6.50653 -18.99003 -H2 -10.61288 -7.21941 -18.41925 -OH2 -8.20466 -17.71002 -7.13476 -H1 -8.86598 -17.42567 -7.78461 -H2 -8.09898 -18.65516 -7.37091 -OH2 -20.96909 -11.05799 -9.27332 -H1 -20.74742 -11.55944 -8.46446 -H2 -21.74538 -11.57273 -9.59894 -OH2 -18.19455 -22.82397 -13.01880 -H1 -19.02277 -22.80922 -13.54934 -H2 -18.46106 -22.17369 -12.33481 -OH2 -13.59837 -22.85927 -9.43306 -H1 -13.40825 -23.61549 -8.86969 -H2 -14.54539 -22.98727 -9.64020 -OH2 -10.56284 -19.27821 -8.88906 -H1 -11.18671 -19.35300 -8.13078 -H2 -10.55471 -18.31879 -9.07608 -OH2 -9.53571 -14.58909 -23.07945 -H1 -9.50383 -15.14570 -23.87775 -H2 -8.63489 -14.22086 -23.07181 -OH2 -13.65167 -20.36754 -22.28392 -H1 -14.36526 -20.62325 -21.67145 -H2 -14.01173 -20.70175 -23.13166 -OH2 -18.17824 -17.70043 -11.86834 -H1 -18.88127 -17.65013 -11.18689 -H2 -18.15106 -16.77149 -12.18712 -OH2 -18.10476 -17.60603 -16.97239 -H1 -19.07631 -17.72381 -17.09229 -H2 -17.80926 -17.93227 -17.85302 -OH2 -12.71966 -17.28768 -18.17310 -H1 -12.96653 -16.41155 -18.54382 -H2 -12.04448 -17.58944 -18.81250 -OH2 -13.57287 -17.10050 -6.99301 -H1 -14.08819 -17.86698 -6.65485 -H2 -12.73553 -17.22710 -6.50776 -OH2 -11.77275 -17.85117 -15.62354 -H1 -12.20948 -17.39168 -16.37141 -H2 -11.37286 -18.58984 -16.12665 -OH2 -20.42469 -17.58170 -10.27595 -H1 -20.31443 -17.16408 -9.40951 -H2 -20.81276 -18.44628 -10.03969 -OH2 -16.59777 -20.29718 -23.47200 -H1 -17.16241 -20.37082 -22.68210 -H2 -17.24879 -20.11679 -24.17590 -OH2 -23.13643 -20.03465 -16.65828 -H1 -22.86674 -20.29246 -15.74968 -H2 -22.90904 -20.83140 -17.16345 -OH2 -22.41439 -19.44387 -20.33194 -H1 -21.79441 -18.91274 -20.86423 -H2 -23.10925 -19.60980 -20.99505 -OH2 -12.40641 -16.28050 -11.00235 -H1 -12.05567 -16.90141 -11.68675 -H2 -13.02067 -16.88072 -10.52812 -OH2 -15.21102 -20.12877 -15.99655 -H1 -16.12513 -20.16991 -15.65033 -H2 -14.70721 -20.56666 -15.27937 -OH2 -20.65715 -18.31350 -17.40614 -H1 -21.49837 -18.03526 -17.83036 -H2 -20.52807 -19.21643 -17.75627 -OH2 -17.42721 -18.58294 -19.39883 -H1 -16.45068 -18.56404 -19.37711 -H2 -17.64864 -18.03191 -20.18434 -OH2 -11.22633 -20.69213 -12.75060 -H1 -11.73478 -20.69339 -11.91076 -H2 -11.87574 -21.09080 -13.35265 -OH2 -18.22796 -17.34820 -21.67555 -H1 -18.96162 -17.53115 -22.27712 -H2 -17.53918 -16.97102 -22.25971 -OH2 -20.34952 -12.66255 -6.99032 -H1 -19.70651 -12.61827 -6.25855 -H2 -21.19774 -12.64911 -6.50181 -OH2 -14.48741 -17.23668 -14.13214 -H1 -13.81029 -17.78970 -14.54738 -H2 -14.82514 -17.82733 -13.42545 -OH2 -19.42029 -20.87493 -17.66664 -H1 -20.03980 -21.59401 -17.40933 -H2 -18.82693 -21.33586 -18.27224 -OH2 -15.58883 -18.59217 -11.88506 -H1 -16.48029 -18.19152 -11.80905 -H2 -15.13455 -18.27915 -11.07594 -OH2 -15.15629 -12.86440 -19.98927 -H1 -15.91067 -13.27453 -20.46394 -H2 -15.58303 -12.65288 -19.12550 -OH2 -8.02823 -13.38534 -11.52081 -H1 -7.46114 -12.87395 -12.13319 -H2 -8.80662 -13.59174 -12.08371 -OH2 -10.96177 -20.10342 -21.79182 -H1 -11.90478 -20.17161 -22.06594 -H2 -10.95338 -19.24873 -21.32033 -OH2 -13.53581 -12.45703 -8.91250 -H1 -13.58979 -12.82676 -8.02355 -H2 -13.89576 -11.55734 -8.79151 -OH2 -10.71353 -17.97576 -20.03705 -H1 -9.81418 -18.04665 -19.66363 -H2 -10.72752 -17.06396 -20.39374 -OH2 -19.79290 -13.28022 -14.35315 -H1 -19.24815 -13.44764 -15.15009 -H2 -19.54541 -14.03281 -13.79596 -OH2 -13.05547 -11.28961 -20.75356 -H1 -13.44110 -10.39207 -20.62813 -H2 -13.81445 -11.86477 -20.51472 -OH2 -22.80951 -15.17359 -8.88357 -H1 -22.73355 -15.31569 -7.91733 -H2 -23.46306 -15.84419 -9.13913 -OH2 -15.72069 -15.27377 -6.79728 -H1 -16.34055 -15.68140 -7.42688 -H2 -14.90045 -15.77616 -6.98646 -OH2 -11.48856 -9.74723 -8.89220 -H1 -12.45624 -9.86023 -8.96437 -H2 -11.39717 -9.69403 -7.91411 -OH2 -5.99442 -17.49412 -20.43162 -H1 -6.51774 -17.65813 -21.25003 -H2 -5.75928 -16.55702 -20.62068 -OH2 -5.54249 -11.81293 -7.76673 -H1 -6.45985 -11.77326 -8.11682 -H2 -5.05601 -12.04489 -8.59154 -OH2 -7.26662 -9.02917 -20.03045 -H1 -7.88038 -9.70525 -19.70809 -H2 -7.10482 -9.30325 -20.94914 -OH2 -10.17309 -14.09068 -13.25895 -H1 -11.13113 -14.23483 -13.38021 -H2 -9.82268 -14.88024 -13.72249 -OH2 -17.48700 -9.82179 -16.80788 -H1 -17.25546 -8.92950 -17.13115 -H2 -18.44961 -9.79630 -16.86116 -OH2 -21.72651 -15.23089 -22.00252 -H1 -21.21377 -14.54422 -21.52479 -H2 -22.57058 -14.78773 -22.12311 -OH2 -16.54718 -12.22642 -17.74801 -H1 -16.76402 -11.34596 -17.38015 -H2 -17.13653 -12.80165 -17.22173 -OH2 -15.55622 -7.83531 -10.87297 -H1 -15.21715 -6.99030 -10.53212 -H2 -14.96224 -8.47095 -10.44595 -OH2 -17.54277 -7.10555 -17.85908 -H1 -18.48117 -6.99842 -17.59561 -H2 -17.15737 -6.26298 -17.52605 -OH2 -12.41583 -12.07709 -11.36014 -H1 -12.79312 -12.28376 -10.47238 -H2 -11.88290 -12.86631 -11.52513 -OH2 -9.65609 -11.00498 -22.43567 -H1 -9.48845 -11.40987 -21.55956 -H2 -10.58715 -11.26394 -22.60565 -OH2 -5.28753 -6.59142 -22.07660 -H1 -4.70178 -5.82556 -21.92011 -H2 -6.14866 -6.18065 -21.84590 -OH2 -21.20127 -20.36332 -9.49061 -H1 -22.04363 -20.07997 -9.08110 -H2 -21.09897 -21.22456 -9.05212 -OH2 -8.82578 -12.33027 -20.03706 -H1 -9.22124 -13.08821 -19.56336 -H2 -7.87756 -12.51106 -19.88987 -OH2 -21.74711 -8.55560 -11.23128 -H1 -21.41451 -9.35225 -10.78505 -H2 -21.73908 -7.91272 -10.51167 -OH2 -15.23348 -10.23265 -23.22166 -H1 -16.00272 -10.33070 -23.79980 -H2 -15.66633 -10.33843 -22.35253 -OH2 -17.03026 -10.34007 -21.03005 -H1 -16.66991 -10.77087 -20.24178 -H2 -16.95249 -9.39097 -20.79375 -OH2 -20.54796 -13.16657 -20.66942 -H1 -21.23656 -12.67232 -20.16405 -H2 -20.14915 -12.40559 -21.14022 -OH2 -12.55479 -20.49721 -10.33046 -H1 -11.76781 -20.31735 -9.77980 -H2 -12.87555 -21.35871 -9.97553 -OH2 -11.69914 -21.14001 -19.16350 -H1 -11.64178 -20.67090 -20.01478 -H2 -11.26027 -20.50971 -18.54949 -OH2 -14.10901 -8.78515 -20.51342 -H1 -15.01896 -8.43795 -20.42540 -H2 -13.62445 -7.97589 -20.71709 -OH2 -14.79608 -19.06432 -18.51487 -H1 -14.07100 -18.41589 -18.38613 -H2 -14.99703 -19.30464 -17.58484 -OH2 -13.92976 -18.12829 -9.67506 -H1 -13.79476 -17.95255 -8.72461 -H2 -13.53785 -19.02109 -9.79253 -OH2 -13.83637 -22.01634 -17.69661 -H1 -14.06954 -21.24045 -17.15072 -H2 -13.13593 -21.64721 -18.28284 -OH2 -16.62149 -7.70731 -20.36590 -H1 -16.72227 -6.87814 -20.87528 -H2 -16.94419 -7.43668 -19.47560 -OH2 -18.00802 -20.75085 -21.03795 -H1 -18.05251 -20.00982 -20.40120 -H2 -17.13000 -21.11823 -20.79815 -OH2 -8.08511 -20.17869 -8.44974 -H1 -9.03545 -19.95620 -8.55868 -H2 -7.94849 -20.61314 -9.31713 -OH2 -9.40791 -16.47872 -14.59714 -H1 -10.25756 -16.91050 -14.79939 -H2 -8.95708 -17.17445 -14.06950 -OH2 -19.60735 -11.01127 -22.12409 -H1 -18.85290 -10.55025 -21.70731 -H2 -19.12174 -11.57411 -22.75548 -OH2 -21.42492 -17.87166 -22.49239 -H1 -21.44116 -16.92455 -22.22190 -H2 -22.13195 -17.86995 -23.14954 -OH2 -8.21866 -7.01130 -12.74505 -H1 -8.37427 -6.34078 -13.44730 -H2 -7.23851 -6.97742 -12.68455 -OH2 -20.65822 -23.06402 -14.13194 -H1 -20.81523 -22.99072 -15.09766 -H2 -20.85014 -24.00030 -13.97256 -OH2 -21.85204 -9.01703 -18.15310 -H1 -22.51380 -8.63036 -17.54997 -H2 -21.89761 -8.44402 -18.94051 -OH2 -22.10209 -6.01461 -6.44342 -H1 -21.47715 -6.20633 -5.71126 -H2 -22.74781 -6.71639 -6.29427 -OH2 -18.15353 -7.84747 -5.06343 -H1 -17.30021 -8.26447 -4.88686 -H2 -18.34771 -8.21620 -5.95095 -OH2 -13.35550 -8.18984 -23.57740 -H1 -14.05094 -8.88211 -23.50047 -H2 -12.56157 -8.73912 -23.51339 -OH2 -11.31031 -9.20535 -6.27051 -H1 -11.58577 -10.00624 -5.77028 -H2 -10.66841 -8.80435 -5.65216 -OH2 -9.32215 -8.40042 -23.08563 -H1 -9.52727 -9.31735 -22.80406 -H2 -8.39163 -8.48948 -23.31421 -OH2 -22.91419 -12.77943 -5.82438 -H1 -22.85764 -13.72024 -6.06362 -H2 -23.87399 -12.61427 -5.99532 -OH2 -18.03278 -12.89631 -23.42841 -H1 -17.81562 -13.17005 -22.51655 -H2 -17.56692 -13.59054 -23.92859 -OH2 -16.06302 -12.49743 -6.16351 -H1 -16.29168 -12.03996 -7.00311 -H2 -15.84869 -13.40418 -6.46591 -OH2 -12.17354 -11.47094 -23.48709 -H1 -12.74668 -11.39335 -22.69714 -H2 -12.77622 -11.83357 -24.14194 -OH2 -10.32812 -12.56435 -8.57046 -H1 -9.43210 -12.23423 -8.77619 -H2 -10.88441 -11.81928 -8.83966 -OH2 -22.12241 -15.49851 -6.21290 -H1 -21.33412 -16.03895 -6.35397 -H2 -22.07790 -15.36616 -5.24076 -OH2 -17.27160 -14.18918 -21.13715 -H1 -17.79551 -14.60184 -20.42159 -H2 -16.90752 -14.97175 -21.60743 -OH2 -17.78342 -16.48212 -8.73365 -H1 -18.50847 -15.81985 -8.76932 -H2 -17.13675 -16.10404 -9.37479 -OH2 -16.10375 -16.02103 -22.84476 -H1 -16.05416 -16.08498 -23.81544 -H2 -15.15164 -16.12541 -22.60993 -OH2 -12.65218 -13.84697 -5.52588 -H1 -11.94603 -14.35779 -5.94639 -H2 -13.04408 -14.51682 -4.93486 -OH2 -6.87191 -13.76207 -23.53130 -H1 -6.61501 -13.93976 -24.44606 -H2 -7.05060 -12.81125 -23.54801 -OH2 -17.28299 -18.98611 -7.85279 -H1 -17.18406 -19.55274 -8.64521 -H2 -17.43537 -18.10191 -8.26018 -OH2 -16.94961 -20.50722 -10.20673 -H1 -16.41708 -20.04136 -10.87946 -H2 -17.81553 -20.58991 -10.66227 -OH2 -15.79405 -15.34793 -10.13564 -H1 -14.83662 -15.29211 -10.22695 -H2 -16.09840 -14.52174 -10.56808 -OH2 -11.29025 -17.49570 -5.31296 -H1 -11.14346 -18.45380 -5.26507 -H2 -10.38940 -17.16636 -5.44703 -OH2 -9.84758 -14.68336 -6.97975 -H1 -10.12744 -13.89289 -7.49971 -H2 -8.87247 -14.61671 -7.08254 -OH2 -18.91300 -18.35829 -5.66319 -H1 -19.74636 -18.85399 -5.80283 -H2 -18.44772 -18.50746 -6.51173 -OH2 -16.29990 -23.18746 -10.00689 -H1 -16.45633 -22.21826 -9.98412 -H2 -17.17607 -23.50710 -10.25442 -OH2 -15.02990 -19.27812 -6.30362 -H1 -15.45793 -19.63556 -5.50445 -H2 -15.81582 -19.20995 -6.88851 -OH2 -12.31742 -19.88185 -6.94181 -H1 -13.26334 -19.90913 -6.69750 -H2 -11.93951 -20.60282 -6.40148 -OH2 -10.75134 -21.51175 -5.19845 -H1 -11.22089 -22.36269 -5.13327 -H2 -10.91087 -21.11697 -4.31428 -OH2 -20.98323 -20.15557 -6.01589 -H1 -20.79732 -20.94801 -6.55230 -H2 -20.87861 -20.52543 -5.11018 -OH2 -15.33038 -22.20897 -5.12791 -H1 -15.46882 -22.79992 -5.87391 -H2 -16.12654 -21.63685 -5.12537 -OH2 -16.21739 -5.26888 -21.75527 -H1 -15.25791 -5.46304 -21.78873 -H2 -16.24255 -4.41217 -21.30476 -OH2 -22.17052 -10.08162 -22.71809 -H1 -21.31377 -10.39323 -22.36891 -H2 -22.64416 -10.89637 -22.89126 -OH2 -22.90234 -7.81627 -15.61590 -H1 -23.41095 -8.41363 -15.05122 -H2 -22.53169 -7.21144 -14.94920 -OH2 -5.49783 -6.77015 -12.34341 -H1 -5.43370 -6.38995 -11.45356 -H2 -4.69985 -6.40873 -12.76074 -OH2 -6.07212 -7.20815 -9.44624 -H1 -6.66973 -7.78786 -9.95967 -H2 -5.49662 -7.85643 -9.01330 -OH2 -7.60659 -11.32479 -4.93131 -H1 -8.41368 -11.19043 -4.39733 -H2 -7.00330 -10.63922 -4.58057 -OH2 -6.11729 -13.10286 -19.55804 -H1 -5.36081 -12.49339 -19.43682 -H2 -5.98273 -13.72633 -18.80977 -OH2 -5.67044 -15.02983 -17.62111 -H1 -6.53477 -15.37766 -17.31119 -H2 -5.16894 -14.93195 -16.78424 -OH2 -5.76564 -12.04775 -12.48415 -H1 -5.21651 -12.76386 -12.87292 -H2 -5.45927 -11.26509 -12.98385 -OH2 -7.87582 -9.21592 -10.45035 -H1 -8.80799 -9.00254 -10.57503 -H2 -7.68203 -9.51978 -11.35842 -OH2 -5.49204 -14.98738 -21.42790 -H1 -6.01855 -14.69254 -22.19963 -H2 -5.75700 -14.30615 -20.77131 -OH2 -7.21613 -17.73738 -22.85273 -H1 -6.87920 -17.44439 -23.70608 -H2 -7.50548 -18.65539 -23.04669 -OH2 -8.13245 -16.18850 -17.04566 -H1 -8.18861 -17.12419 -17.30152 -H2 -8.52898 -16.19912 -16.14623 -OH2 -23.25782 -14.14455 -13.06077 -H1 -23.19910 -14.47736 -13.97823 -H2 -22.38713 -14.42373 -12.70871 -OH2 -7.10383 -14.40003 -7.20747 -H1 -6.53952 -15.19706 -7.33170 -H2 -6.60923 -13.73227 -7.70163 -OH2 -5.68853 -16.70974 -7.38299 -H1 -6.58315 -17.10072 -7.29088 -H2 -5.14188 -17.48790 -7.13674 -OH2 -8.06115 -20.29853 -23.18874 -H1 -7.34038 -20.86438 -22.83614 -H2 -8.81313 -20.50465 -22.60606 -OH2 -8.17973 -18.58795 -18.78782 -H1 -7.83932 -19.51182 -18.76675 -H2 -7.43206 -18.14090 -19.22732 -OH2 -7.88465 -18.40164 -13.29731 -H1 -6.92414 -18.25936 -13.45783 -H2 -7.90651 -18.25519 -12.33290 -OH2 -7.57020 -17.51646 -10.61452 -H1 -8.37307 -17.16186 -10.19599 -H2 -7.02759 -16.70715 -10.73741 -OH2 -22.98158 -19.24316 -7.69742 -H1 -22.30939 -19.45743 -7.01856 -H2 -23.80301 -19.25205 -7.15198 -OH2 -4.87800 -23.15183 -5.14267 -H1 -5.04209 -24.06484 -5.39564 -H2 -5.26231 -22.64970 -5.89144 -OH2 -7.42949 -21.26571 -18.78400 -H1 -7.38177 -21.71584 -17.91247 -H2 -8.15322 -21.78274 -19.19853 -OH2 -22.10675 -20.69624 -14.18298 -H1 -21.68024 -21.55515 -14.00455 -H2 -21.46619 -20.08153 -13.79089 -OH2 -23.44223 -17.27721 -12.58632 -H1 -22.80767 -17.55732 -13.26933 -H2 -23.02577 -16.46926 -12.26297 -OH2 -5.97957 -21.56636 -7.13734 -H1 -6.80143 -21.04132 -7.09607 -H2 -6.17738 -22.12087 -7.91677 -OH2 -5.83249 -21.61291 -22.15358 -H1 -5.11309 -21.99878 -22.67038 -H2 -5.34780 -20.90172 -21.68450 -OH2 -23.10159 -21.72497 -18.99687 -H1 -23.98694 -21.77048 -19.39439 -H2 -22.77417 -20.86100 -19.34670 -OH2 -8.71942 -6.50966 -16.93943 -H1 -7.97567 -6.53976 -17.57471 -H2 -8.33247 -6.04947 -16.17738 -OH2 -23.63259 -22.32748 -10.27520 -H1 -24.45746 -22.80674 -10.13923 -H2 -23.72372 -21.99729 -11.17364 -OH2 -21.21757 -9.36867 -6.70309 -H1 -21.78900 -9.90827 -7.26352 -H2 -21.56586 -9.55658 -5.81096 -OH2 -18.21099 -8.39460 -10.24196 -H1 -18.56361 -7.53425 -10.55549 -H2 -17.26262 -8.23979 -10.42587 -OH2 -14.49173 -7.45053 -7.46304 -H1 -14.07788 -7.41712 -6.58306 -H2 -13.92007 -6.84275 -7.99418 -OH2 -6.70256 -23.22963 -9.29459 -H1 -7.35593 -22.65444 -9.76202 -H2 -6.64283 -23.95420 -9.95692 -OH2 -21.27910 -5.25446 -10.15407 -H1 -22.14040 -4.84875 -10.38470 -H2 -21.28424 -5.18256 -9.19256 -OH2 -18.76018 -5.82436 -11.05578 -H1 -19.68692 -5.56973 -10.83857 -H2 -18.61184 -5.34485 -11.89337 -OH2 -8.91311 -5.63200 -10.43792 -H1 -9.07283 -4.71050 -10.73036 -H2 -8.72812 -6.06000 -11.29979 -OH2 -21.52033 -6.68308 -13.42586 -H1 -21.74084 -7.17490 -12.61116 -H2 -20.71510 -7.16521 -13.71283 -OH2 -19.41457 -8.04858 -14.43657 -H1 -19.57453 -8.98270 -14.16380 -H2 -18.51513 -7.90395 -14.07181 -OH2 -16.81361 -7.81559 -13.40514 -H1 -16.74867 -8.78028 -13.56460 -H2 -16.36434 -7.74740 -12.54128 -OH2 -13.48257 -21.73217 -14.50108 -H1 -14.22220 -22.36332 -14.36807 -H2 -12.73795 -22.32880 -14.69168 -OH2 -8.25527 -23.77041 -14.39831 -H1 -7.67738 -23.37797 -15.08126 -H2 -9.10836 -23.36352 -14.61642 -OH2 -6.75112 -22.69175 -16.53702 -H1 -6.11077 -23.30381 -16.93044 -H2 -6.17807 -21.92431 -16.29853 -OH2 -20.89733 -22.98192 -16.86902 -H1 -21.66355 -23.38182 -17.30181 -H2 -20.26292 -23.73250 -16.80372 -OH2 -22.14636 -23.36105 -20.95737 -H1 -21.64517 -22.64126 -21.39704 -H2 -22.50270 -22.87770 -20.18536 -OH2 -16.25765 -23.16587 -17.11334 -H1 -15.40736 -22.78438 -17.38295 -H2 -16.12014 -23.23947 -16.15087 -OH2 -11.05693 -23.18569 -14.97554 -H1 -11.25042 -23.39081 -15.90914 -H2 -11.42327 -23.97467 -14.53835 -OH2 -9.48041 -22.78482 -19.71188 -H1 -10.32446 -22.31071 -19.55963 -H2 -9.66743 -23.64440 -19.27618 -OH2 -21.88587 -7.16220 -20.46860 -H1 -22.73244 -7.59493 -20.72247 -H2 -22.20351 -6.38607 -19.98666 -OH2 -20.42061 -21.55674 -22.11651 -H1 -20.10059 -22.06937 -22.87750 -H2 -19.58545 -21.21426 -21.72893 -OH2 -15.44148 -21.19927 -20.10745 -H1 -15.36670 -21.87226 -19.41631 -H2 -15.17256 -20.39886 -19.60621 -OH2 -13.61205 -6.13860 -21.77431 -H1 -12.64001 -5.97780 -21.82687 -H2 -13.65022 -6.85498 -22.44860 -OH2 -6.67385 -6.63553 -18.86690 -H1 -6.85150 -7.52719 -19.25258 -H2 -6.86378 -6.06599 -19.64147 -OH2 -20.78798 -22.64592 -7.44670 -H1 -21.64854 -23.07637 -7.34013 -H2 -20.25324 -23.08863 -6.75169 -OH2 -19.13484 -23.71733 -5.43026 -H1 -18.21764 -23.49923 -5.63308 -H2 -19.01908 -24.52454 -4.90899 -OH2 -20.74237 -6.27518 -22.90128 -H1 -21.04538 -6.59578 -22.02358 -H2 -20.25127 -7.03766 -23.24059 -OH2 -7.99022 -7.71060 -7.38481 -H1 -7.38707 -8.37343 -7.77951 -H2 -7.37305 -6.96526 -7.29531 -OH2 7.01434 -13.94224 -17.11635 -H1 6.83201 -12.98559 -17.24056 -H2 6.32232 -14.31828 -17.68856 -OH2 5.77813 -14.76789 -13.19761 -H1 5.99197 -15.18584 -12.33869 -H2 5.33837 -15.50577 -13.65543 -OH2 -2.09562 -15.29431 -11.82420 -H1 -2.04309 -16.09764 -11.26704 -H2 -1.19400 -14.95534 -11.74184 -OH2 9.55755 -11.69089 -14.98166 -H1 9.12617 -12.41290 -14.49726 -H2 9.79437 -11.07587 -14.26183 -OH2 -0.80786 -10.63131 -13.63905 -H1 -1.04459 -11.54993 -13.88866 -H2 0.14192 -10.74426 -13.44591 -OH2 -4.16660 -17.32999 -18.33863 -H1 -4.55548 -16.50357 -17.99563 -H2 -4.79723 -17.52249 -19.05213 -OH2 -3.77281 -15.03028 -15.57766 -H1 -3.44464 -15.92478 -15.32780 -H2 -2.94773 -14.54945 -15.72220 -OH2 6.80612 -6.73632 -14.63708 -H1 7.17736 -7.40506 -15.24541 -H2 6.44355 -7.28900 -13.93333 -OH2 4.11669 -12.29851 -12.91613 -H1 4.55223 -13.06591 -13.33159 -H2 4.85919 -12.00382 -12.34712 -OH2 13.00824 -20.74425 -12.19579 -H1 13.21086 -20.05505 -11.53109 -H2 13.46609 -20.39800 -12.98019 -OH2 7.35504 -17.97771 -12.91107 -H1 7.60469 -18.91767 -12.79805 -H2 7.18113 -17.95286 -13.87207 -OH2 0.80266 -19.88519 -15.47739 -H1 0.89174 -19.01778 -15.92353 -H2 0.34114 -20.38691 -16.17749 -OH2 8.50050 -19.62109 -17.28432 -H1 8.97078 -19.95732 -16.48232 -H2 9.23582 -19.20362 -17.76805 -OH2 -2.85866 -17.50214 -14.81191 -H1 -2.20460 -17.95755 -14.24795 -H2 -2.59589 -17.85349 -15.68894 -OH2 2.06354 -16.01495 -15.18298 -H1 2.91363 -16.42838 -14.91540 -H2 1.69933 -16.68616 -15.79960 -OH2 13.46373 -19.20802 -9.91628 -H1 12.65282 -18.67517 -10.05654 -H2 13.57079 -19.13440 -8.95260 -OH2 -0.56044 -20.91859 -11.38536 -H1 -0.84351 -20.38281 -12.14913 -H2 -1.30714 -20.75269 -10.77178 -OH2 6.46997 -11.45953 -18.10797 -H1 6.42222 -11.31688 -19.06949 -H2 6.01960 -10.65281 -17.77496 -OH2 2.01270 -13.19752 -11.44524 -H1 1.50409 -12.42839 -11.10857 -H2 2.75895 -12.75885 -11.90959 -OH2 9.70854 -20.21165 -14.93385 -H1 9.23046 -20.72799 -14.26701 -H2 10.24474 -19.62023 -14.36249 -OH2 -0.99372 -19.17476 -13.53484 -H1 -0.40562 -18.58545 -13.01013 -H2 -0.34090 -19.51472 -14.18989 -OH2 0.45777 -11.12639 -10.38088 -H1 0.45352 -10.15471 -10.51392 -H2 -0.46167 -11.24896 -10.06992 -OH2 -3.81483 -11.46600 -19.64010 -H1 -3.93680 -11.01284 -20.49596 -H2 -3.50368 -10.72509 -19.07644 -OH2 9.96808 -9.75025 -12.91864 -H1 8.99930 -9.71407 -12.74004 -H2 10.16071 -8.80765 -13.09778 -OH2 10.71010 -21.52514 -10.86814 -H1 9.89745 -21.54051 -11.39187 -H2 11.38432 -21.27021 -11.53761 -OH2 3.04510 -23.27971 -14.42093 -H1 3.10102 -24.23426 -14.27278 -H2 2.24632 -23.03887 -13.90416 -OH2 8.05850 -8.15336 -16.70567 -H1 8.51531 -9.00327 -16.91780 -H2 8.84192 -7.55420 -16.69303 -OH2 9.36821 -10.41484 -17.44744 -H1 8.93573 -11.09697 -17.97634 -H2 9.52654 -10.89537 -16.60501 -OH2 11.05851 -11.81253 -9.31888 -H1 10.98619 -12.41202 -10.09295 -H2 11.17296 -10.94177 -9.75872 -OH2 5.54223 -14.81503 -19.28085 -H1 4.88462 -14.13714 -19.54096 -H2 6.18276 -14.75052 -20.00941 -OH2 5.48453 -16.22464 -22.34988 -H1 6.24918 -16.00729 -21.78704 -H2 5.90386 -16.57684 -23.14115 -OH2 12.84036 -15.30660 -11.06865 -H1 12.12194 -14.64309 -11.14195 -H2 13.43528 -15.00031 -11.78535 -OH2 9.11677 -14.60507 -18.67063 -H1 8.42982 -14.35788 -18.00488 -H2 9.73427 -15.10784 -18.09861 -OH2 8.79215 -16.56692 -9.20399 -H1 8.74572 -15.83890 -8.55332 -H2 8.13107 -16.26906 -9.86061 -OH2 0.61377 -14.05832 -16.50467 -H1 0.37468 -14.45034 -17.37068 -H2 1.17854 -14.75853 -16.11277 -OH2 2.05253 -10.53379 -13.89487 -H1 2.16146 -10.59236 -14.85771 -H2 2.77763 -11.10909 -13.57206 -OH2 0.72884 -15.11603 -12.92516 -H1 1.30002 -15.34480 -13.69284 -H2 1.28550 -14.46269 -12.44417 -OH2 7.36389 -9.61510 -12.20097 -H1 7.20748 -8.92646 -11.52658 -H2 6.96164 -10.41143 -11.79813 -OH2 2.10509 -10.85247 -8.19623 -H1 1.45862 -10.22493 -7.79454 -H2 1.59103 -11.12150 -8.98527 -OH2 7.79487 -15.36398 -20.94554 -H1 8.30602 -15.00825 -20.18177 -H2 8.27762 -14.94283 -21.69585 -OH2 -1.14185 -14.82650 -8.72987 -H1 -1.07701 -14.00981 -8.19809 -H2 -2.10378 -14.85049 -8.91053 -OH2 5.57790 -8.95260 -17.40242 -H1 6.47102 -8.68069 -17.10493 -H2 5.23244 -8.12729 -17.76295 -OH2 0.10493 -9.14345 -7.60882 -H1 -0.03960 -8.76574 -8.49272 -H2 -0.78218 -9.11177 -7.19794 -OH2 11.28692 -23.65986 -21.49070 -H1 10.67343 -23.26214 -20.83957 -H2 11.83682 -22.89230 -21.75414 -OH2 -0.24622 -14.90301 -19.08071 -H1 -0.82700 -14.25541 -19.53202 -H2 -0.72129 -15.73080 -19.22079 -OH2 12.82325 -9.20946 -22.66970 -H1 13.09087 -8.28640 -22.48792 -H2 13.66600 -9.68701 -22.54906 -OH2 -4.36461 -12.50232 -10.08682 -H1 -4.86095 -12.45332 -10.92959 -H2 -4.17991 -13.46128 -10.00166 -OH2 -4.46300 -9.66099 -13.41864 -H1 -3.52248 -9.87084 -13.32490 -H2 -4.57892 -8.98626 -12.73114 -OH2 13.69813 -8.91836 -7.32528 -H1 13.50642 -9.87356 -7.39394 -H2 12.81250 -8.57370 -7.06825 -OH2 4.48293 -9.52823 -8.74338 -H1 4.53006 -8.79461 -8.08960 -H2 3.62085 -9.92959 -8.50211 -OH2 5.32335 -6.03794 -18.87997 -H1 5.10104 -5.89241 -19.81469 -H2 5.08558 -5.18002 -18.47619 -OH2 -1.32412 -7.10579 -16.96143 -H1 -1.15669 -7.44448 -16.05439 -H2 -1.80114 -7.84962 -17.37092 -OH2 7.90972 -6.51839 -21.93071 -H1 8.52076 -7.09879 -22.43659 -H2 8.16847 -6.71549 -21.01087 -OH2 7.98012 -6.62615 -19.16735 -H1 7.02590 -6.51333 -18.97413 -H2 8.25948 -7.16621 -18.40831 -OH2 10.64920 -17.72502 -7.10027 -H1 10.00213 -17.42542 -7.75774 -H2 10.76219 -18.66428 -7.35550 -OH2 -2.13058 -11.03921 -9.36629 -H1 -1.86724 -11.48342 -8.53334 -H2 -2.90213 -11.57896 -9.63620 -OH2 0.61975 -22.80792 -13.00900 -H1 -0.19201 -22.73816 -13.55485 -H2 0.35758 -22.19687 -12.28970 -OH2 5.25220 -22.89687 -9.44022 -H1 5.36618 -23.57133 -8.76470 -H2 4.30962 -23.00452 -9.67807 -OH2 8.27454 -19.27402 -8.90601 -H1 7.65335 -19.34589 -8.14525 -H2 8.30162 -18.31123 -9.07827 -OH2 9.30470 -14.56024 -23.10233 -H1 9.35407 -15.14641 -23.87871 -H2 10.21260 -14.21023 -23.07490 -OH2 5.18595 -20.37475 -22.30336 -H1 4.51519 -20.63963 -21.64775 -H2 4.76723 -20.68305 -23.13060 -OH2 0.62289 -17.68359 -11.90837 -H1 -0.04971 -17.64097 -11.19744 -H2 0.65021 -16.74945 -12.20665 -OH2 0.70366 -17.62214 -16.96778 -H1 -0.26411 -17.75898 -17.05864 -H2 0.99896 -17.93773 -17.85231 -OH2 6.12240 -17.30114 -18.19207 -H1 5.88502 -16.41934 -18.55420 -H2 6.81028 -17.59560 -18.82102 -OH2 5.28295 -17.10294 -6.99150 -H1 4.75386 -17.85284 -6.63773 -H2 6.11671 -17.23452 -6.50044 -OH2 7.06223 -17.86492 -15.62321 -H1 6.63509 -17.38869 -16.36459 -H2 7.47154 -18.59182 -16.13530 -OH2 -1.60544 -17.55307 -10.26200 -H1 -1.29528 -17.24653 -9.39682 -H2 -2.02543 -18.41082 -10.03023 -OH2 2.24727 -20.17382 -23.46973 -H1 1.70232 -20.33582 -22.67799 -H2 1.57229 -20.07486 -24.16820 -OH2 -4.97091 -20.67492 -16.24979 -H1 -4.45134 -20.53381 -15.43037 -H2 -4.28577 -20.72011 -16.92489 -OH2 -4.25149 -19.64452 -20.92658 -H1 -3.47427 -19.25392 -21.37939 -H2 -4.75800 -18.83586 -20.71824 -OH2 6.43857 -16.28226 -11.01242 -H1 6.79278 -16.90035 -11.69584 -H2 5.81958 -16.87925 -10.54280 -OH2 3.63797 -20.11232 -15.98943 -H1 2.73283 -20.18173 -15.62842 -H2 4.16218 -20.55488 -15.28907 -OH2 -1.89163 -18.43453 -17.24602 -H1 -2.69320 -18.18622 -17.76236 -H2 -1.61118 -19.27919 -17.65252 -OH2 1.39250 -18.58703 -19.39559 -H1 2.37017 -18.58428 -19.33332 -H2 1.21282 -18.01676 -20.17651 -OH2 7.64454 -20.70845 -12.77335 -H1 7.14990 -20.71103 -11.92394 -H2 6.97858 -21.09010 -13.36731 -OH2 0.62772 -17.28527 -21.65561 -H1 -0.01708 -17.60156 -22.29944 -H2 1.35329 -16.94063 -22.21656 -OH2 -1.34710 -12.54086 -7.10049 -H1 -0.67453 -12.25908 -6.46318 -H2 -2.12681 -12.63847 -6.51438 -OH2 4.35510 -17.23173 -14.13583 -H1 5.05041 -17.77006 -14.54122 -H2 4.03446 -17.81927 -13.41891 -OH2 -0.59376 -20.92455 -17.68632 -H1 -1.19860 -21.65209 -17.42561 -H2 0.09908 -21.41208 -18.15469 -OH2 3.24079 -18.56805 -11.87054 -H1 2.35964 -18.14939 -11.79039 -H2 3.70890 -18.25797 -11.06755 -OH2 3.68745 -12.83831 -20.02880 -H1 2.93265 -13.27307 -20.47985 -H2 3.27776 -12.63542 -19.15472 -OH2 10.84235 -13.43556 -11.54375 -H1 11.40843 -12.87173 -12.11030 -H2 10.05937 -13.58863 -12.11561 -OH2 7.88592 -20.08988 -21.80840 -H1 6.94239 -20.15757 -22.07768 -H2 7.90199 -19.23550 -21.33661 -OH2 5.05446 -12.44369 -8.88803 -H1 5.08788 -12.78239 -7.98400 -H2 4.84363 -11.50716 -8.74863 -OH2 8.14282 -17.97022 -20.04729 -H1 9.03795 -18.05501 -19.66531 -H2 8.14274 -17.05526 -20.39437 -OH2 -0.98813 -13.30154 -14.38448 -H1 -0.41586 -13.45594 -15.16554 -H2 -0.64718 -13.97755 -13.77450 -OH2 5.78726 -11.28311 -20.82888 -H1 5.40728 -10.38656 -20.67885 -H2 5.03755 -11.85870 -20.56444 -OH2 -3.92410 -15.03654 -8.95685 -H1 -4.00453 -15.43567 -8.06867 -H2 -4.60332 -15.53619 -9.44176 -OH2 3.15315 -15.25186 -6.80543 -H1 2.55580 -15.66814 -7.44227 -H2 3.98348 -15.74694 -6.96400 -OH2 7.26326 -10.07087 -8.79568 -H1 6.33679 -9.86132 -9.00715 -H2 7.32233 -9.72256 -7.88351 -OH2 12.83549 -17.50015 -20.45027 -H1 12.29495 -17.65180 -21.25820 -H2 13.08442 -16.56577 -20.63738 -OH2 13.25326 -11.79778 -7.73300 -H1 12.34827 -11.70971 -8.10718 -H2 13.75759 -11.96751 -8.55949 -OH2 11.58584 -9.01397 -20.02585 -H1 10.97711 -9.67805 -19.66970 -H2 11.72917 -9.31580 -20.93784 -OH2 8.68744 -14.07295 -13.29580 -H1 7.72436 -14.20240 -13.37971 -H2 9.01641 -14.87443 -13.75078 -OH2 1.39475 -9.81008 -16.82607 -H1 1.63297 -8.92129 -17.15124 -H2 0.43510 -9.79191 -16.89919 -OH2 -2.80426 -15.26157 -22.03706 -H1 -2.38699 -14.52437 -21.54873 -H2 -3.75054 -15.11526 -21.83030 -OH2 2.29305 -12.22763 -17.78148 -H1 2.10808 -11.34799 -17.39575 -H2 1.73251 -12.80188 -17.22387 -OH2 3.23022 -8.04257 -11.02194 -H1 3.84305 -7.30317 -11.22447 -H2 3.79085 -8.58756 -10.44071 -OH2 1.28169 -7.07187 -17.86290 -H1 0.34452 -6.94375 -17.61131 -H2 1.68909 -6.25892 -17.48692 -OH2 6.34027 -12.04511 -11.26521 -H1 5.95501 -12.24899 -10.38259 -H2 7.04803 -12.70041 -11.31460 -OH2 9.21788 -10.98887 -22.41221 -H1 9.41071 -11.41598 -21.55012 -H2 8.29054 -11.25972 -22.56999 -OH2 9.48232 -7.75178 -9.08862 -H1 8.57067 -8.03628 -9.28262 -H2 9.49695 -6.88876 -9.55187 -OH2 13.56462 -6.58813 -22.08553 -H1 14.14591 -5.82499 -21.89123 -H2 12.69923 -6.18597 -21.85545 -OH2 -2.63161 -20.07826 -9.72700 -H1 -3.56409 -19.99343 -10.00218 -H2 -2.68374 -20.91420 -9.23444 -OH2 10.03986 -12.36756 -20.07637 -H1 9.64785 -13.10809 -19.57330 -H2 10.98775 -12.52473 -19.90202 -OH2 -2.80123 -8.52242 -11.19960 -H1 -2.52972 -9.36170 -10.78826 -H2 -2.39383 -7.87972 -10.60409 -OH2 3.58302 -10.18875 -23.21953 -H1 2.80816 -10.32532 -23.77438 -H2 3.18742 -10.31464 -22.33800 -OH2 1.71967 -10.33155 -21.05236 -H1 2.14605 -10.78342 -20.31003 -H2 1.84281 -9.38800 -20.81070 -OH2 -1.84929 -13.13057 -20.56938 -H1 -2.58993 -12.69915 -20.09359 -H2 -1.44216 -12.34844 -20.99433 -OH2 6.32320 -20.53981 -10.35782 -H1 7.08810 -20.32746 -9.78736 -H2 6.00299 -21.39365 -9.98737 -OH2 7.15342 -21.11973 -19.16596 -H1 7.23679 -20.64674 -20.01261 -H2 7.60308 -20.50731 -18.54105 -OH2 4.72511 -8.79836 -20.52701 -H1 3.82341 -8.43488 -20.43188 -H2 5.23853 -7.99000 -20.64711 -OH2 4.01003 -19.03551 -18.51127 -H1 4.75371 -18.40439 -18.39554 -H2 3.84609 -19.29674 -17.57906 -OH2 4.91611 -18.12268 -9.65957 -H1 5.04861 -17.90463 -8.71615 -H2 5.30983 -19.01599 -9.73673 -OH2 5.00488 -21.99536 -17.72579 -H1 4.82380 -21.24195 -17.13138 -H2 5.71713 -21.63112 -18.30119 -OH2 2.21058 -7.71501 -20.37432 -H1 2.17736 -6.87388 -20.87548 -H2 1.89816 -7.43061 -19.48578 -OH2 0.87011 -20.74649 -21.07538 -H1 0.82228 -20.03653 -20.40455 -H2 1.73041 -21.14643 -20.82274 -OH2 10.75248 -20.16896 -8.45902 -H1 9.80256 -19.94807 -8.57084 -H2 10.90415 -20.58578 -9.32992 -OH2 9.44942 -16.49766 -14.61190 -H1 8.58868 -16.91902 -14.78213 -H2 9.89591 -17.18000 -14.06450 -OH2 -0.86847 -10.98470 -22.10871 -H1 -0.09267 -10.53286 -21.71896 -H2 -0.40142 -11.56962 -22.73536 -OH2 -2.71871 -17.93343 -22.57599 -H1 -2.60129 -16.99293 -22.31035 -H2 -3.38072 -17.83062 -23.27379 -OH2 10.69157 -7.03494 -12.95107 -H1 10.56973 -6.35271 -13.64696 -H2 11.66589 -6.99812 -12.82384 -OH2 -1.86630 -22.93535 -14.14470 -H1 -1.99722 -22.99236 -15.11431 -H2 -1.98614 -23.85389 -13.85913 -OH2 -3.10030 -9.12753 -18.24065 -H1 -3.75638 -8.90703 -17.56457 -H2 -3.26822 -8.44322 -18.93473 -OH2 -3.78819 -6.71983 -6.06429 -H1 -3.03792 -7.34282 -6.04258 -H2 -4.41719 -7.23007 -6.58585 -OH2 5.51541 -8.18892 -23.58374 -H1 4.81617 -8.87510 -23.49218 -H2 6.30800 -8.74043 -23.52515 -OH2 7.18397 -9.22153 -6.17117 -H1 7.13451 -10.08178 -5.71364 -H2 7.99423 -8.84333 -5.75807 -OH2 9.53154 -8.40213 -23.11108 -H1 9.33922 -9.31668 -22.81227 -H2 10.46972 -8.47432 -23.31152 -OH2 -3.75961 -12.73241 -5.77182 -H1 -3.72099 -13.70186 -5.90025 -H2 -4.50165 -12.47514 -6.35251 -OH2 0.79254 -12.86392 -23.37653 -H1 1.03786 -13.09402 -22.46245 -H2 1.20617 -13.60208 -23.85347 -OH2 3.26686 -12.49342 -6.31927 -H1 2.81522 -12.05110 -7.06682 -H2 3.14082 -13.44589 -6.51456 -OH2 6.68924 -11.49358 -23.49528 -H1 6.15975 -11.39665 -22.67480 -H2 6.06862 -11.92214 -24.08894 -OH2 8.50154 -12.54052 -8.61438 -H1 9.40594 -12.21990 -8.80144 -H2 7.98702 -11.71703 -8.74806 -OH2 -2.92261 -15.42432 -6.15576 -H1 -2.06935 -15.78399 -6.42420 -H2 -2.82223 -15.38854 -5.17853 -OH2 1.56900 -14.18485 -21.12922 -H1 1.06186 -14.60259 -20.40474 -H2 1.93606 -14.96280 -21.60330 -OH2 0.94967 -16.56104 -8.89476 -H1 0.28883 -15.83550 -8.83118 -H2 1.63784 -16.15561 -9.47134 -OH2 2.76809 -16.01596 -22.82747 -H1 2.84336 -16.08747 -23.79472 -H2 3.71717 -16.11309 -22.57333 -OH2 6.33366 -14.06597 -5.59558 -H1 6.94966 -14.64246 -6.06687 -H2 5.87656 -14.69354 -5.00736 -OH2 11.98874 -13.76093 -23.50965 -H1 12.27903 -13.92932 -24.41617 -H2 11.82124 -12.80815 -23.51729 -OH2 1.57000 -18.96754 -7.84471 -H1 1.67533 -19.56450 -8.61284 -H2 1.38724 -18.10816 -8.28970 -OH2 1.88740 -20.51526 -10.20030 -H1 2.41225 -20.03802 -10.87107 -H2 1.01415 -20.58766 -10.64170 -OH2 3.04370 -15.38634 -10.15033 -H1 4.00162 -15.27650 -10.11985 -H2 2.75527 -14.54094 -10.55458 -OH2 7.56995 -17.48818 -5.33409 -H1 7.75535 -18.43590 -5.24907 -H2 8.45906 -17.12189 -5.45534 -OH2 8.98276 -14.66806 -7.02063 -H1 8.69401 -13.86498 -7.51866 -H2 9.95752 -14.57833 -7.10745 -OH2 -0.12139 -18.32309 -5.72980 -H1 -0.90295 -18.88737 -5.90037 -H2 0.41417 -18.47757 -6.53466 -OH2 2.55270 -23.20350 -10.01231 -H1 2.39350 -22.23479 -9.99460 -H2 1.66197 -23.53171 -10.18388 -OH2 3.83836 -19.28815 -6.30804 -H1 3.41524 -19.60930 -5.49078 -H2 3.04254 -19.21002 -6.87635 -OH2 6.51407 -19.90648 -6.97596 -H1 5.56720 -19.89312 -6.72818 -H2 6.86877 -20.61698 -6.41119 -OH2 8.08392 -21.57115 -5.18878 -H1 7.53324 -22.37681 -5.14185 -H2 7.92045 -21.15407 -4.31534 -OH2 -2.12333 -20.22029 -6.08864 -H1 -2.03904 -21.03419 -6.62629 -H2 -1.98526 -20.58962 -5.18757 -OH2 3.50632 -22.19250 -5.16428 -H1 3.27978 -22.84409 -5.83409 -H2 2.71621 -21.61119 -5.13601 -OH2 2.64229 -5.28730 -21.72407 -H1 3.60500 -5.46466 -21.77454 -H2 2.61606 -4.39918 -21.33476 -OH2 -3.62856 -10.62465 -22.32474 -H1 -2.65262 -10.55609 -22.24181 -H2 -3.71165 -11.40730 -22.88130 -OH2 -4.78985 -5.61167 -17.20424 -H1 -5.40560 -5.97043 -17.88305 -H2 -4.62408 -6.42037 -16.67455 -OH2 -4.25657 -7.78358 -15.59746 -H1 -4.66902 -8.48294 -15.05851 -H2 -3.74034 -7.32567 -14.91012 -OH2 13.36708 -6.79281 -12.37112 -H1 13.33907 -6.74903 -11.39483 -H2 14.19896 -6.33941 -12.57286 -OH2 12.89757 -7.20651 -9.64091 -H1 12.33384 -7.92928 -9.98885 -H2 13.32497 -7.66994 -8.90081 -OH2 11.34780 -11.34760 -4.87510 -H1 10.52663 -11.22601 -4.35859 -H2 11.91007 -10.63561 -4.50660 -OH2 12.74492 -13.09879 -19.56103 -H1 13.50072 -12.48972 -19.43452 -H2 12.87211 -13.72002 -18.80923 -OH2 13.17730 -15.02699 -17.63155 -H1 12.31662 -15.37081 -17.30700 -H2 13.68874 -14.91872 -16.80094 -OH2 13.09987 -12.07988 -12.47228 -H1 13.65986 -12.77467 -12.87864 -H2 13.37514 -11.27904 -12.95925 -OH2 11.26053 -9.33765 -10.47052 -H1 10.51085 -8.87454 -10.04023 -H2 10.90082 -9.51848 -11.36524 -OH2 13.36056 -14.99478 -21.41861 -H1 12.82900 -14.69815 -22.18644 -H2 13.10065 -14.31275 -20.76026 -OH2 11.57849 -17.72425 -22.87703 -H1 12.08098 -17.50648 -23.66981 -H2 11.30710 -18.65196 -23.05227 -OH2 10.72367 -16.19160 -17.04665 -H1 10.66682 -17.12979 -17.28974 -H2 10.32698 -16.19313 -16.14612 -OH2 -4.33262 -14.29784 -12.99674 -H1 -4.22283 -14.53948 -13.94062 -H2 -3.45093 -14.56435 -12.63956 -OH2 11.73037 -14.37879 -7.19173 -H1 12.32092 -15.13843 -7.39077 -H2 12.21356 -13.63333 -7.58157 -OH2 13.14363 -16.69942 -7.47447 -H1 12.25598 -17.08280 -7.31550 -H2 13.70648 -17.45923 -7.21481 -OH2 10.78608 -20.30055 -23.21080 -H1 11.51031 -20.86451 -22.86255 -H2 10.03734 -20.52038 -22.62963 -OH2 10.66754 -18.59755 -18.79831 -H1 11.01127 -19.51996 -18.77563 -H2 11.41688 -18.14637 -19.23054 -OH2 10.96399 -18.41848 -13.28700 -H1 11.92575 -18.28505 -13.44450 -H2 10.93957 -18.25247 -12.32506 -OH2 11.29199 -17.53366 -10.61118 -H1 10.49427 -17.17239 -10.18800 -H2 11.83459 -16.72413 -10.74039 -OH2 -4.53916 -19.14932 -6.87635 -H1 -3.63272 -19.40737 -6.60415 -H2 -4.98797 -20.01485 -6.80021 -OH2 14.00393 -23.19110 -5.16391 -H1 13.66955 -24.05821 -5.40423 -H2 13.62690 -22.62627 -5.87372 -OH2 11.42233 -21.27434 -18.78752 -H1 11.46282 -21.71801 -17.91252 -H2 10.69617 -21.78893 -19.20151 -OH2 -3.38924 -20.61380 -13.99520 -H1 -2.93684 -21.47852 -13.91311 -H2 -2.65985 -20.01156 -13.76607 -OH2 -5.21860 -17.77840 -13.28857 -H1 -4.47396 -17.74450 -13.92129 -H2 -4.86665 -17.27821 -12.54522 -OH2 12.84698 -21.56429 -7.04823 -H1 12.04344 -21.03872 -6.86937 -H2 12.56564 -22.03816 -7.85441 -OH2 13.03218 -21.59953 -22.16632 -H1 13.71491 -21.91293 -22.77334 -H2 13.52994 -20.90828 -21.68119 -OH2 -4.65184 -21.68534 -19.11721 -H1 -5.60843 -21.56119 -18.95669 -H2 -4.44860 -20.88011 -19.63406 -OH2 10.09646 -6.48838 -16.98914 -H1 10.89007 -6.52041 -17.55901 -H2 10.41977 -6.03229 -16.19169 -OH2 -4.30469 -22.32315 -10.51121 -H1 -5.01663 -22.73393 -10.00179 -H2 -4.79593 -21.90838 -11.24220 -OH2 -2.39608 -9.14695 -6.38028 -H1 -3.21028 -9.51203 -6.75353 -H2 -2.41055 -9.53583 -5.48029 -OH2 0.53717 -8.37136 -10.35165 -H1 0.29891 -7.45705 -10.61165 -H2 1.50038 -8.32507 -10.52958 -OH2 4.79877 -7.47033 -6.88357 -H1 4.66173 -7.08539 -6.00476 -H2 5.75301 -7.37345 -6.99938 -OH2 12.09485 -23.19836 -9.25379 -H1 11.44298 -22.64745 -9.75433 -H2 12.20541 -23.93115 -9.89906 -OH2 -2.37764 -5.44700 -10.19268 -H1 -3.14535 -4.97822 -10.59237 -H2 -2.50683 -5.24704 -9.26050 -OH2 0.16110 -5.77270 -11.08400 -H1 -0.76373 -5.57970 -10.81124 -H2 0.24582 -5.24309 -11.90349 -OH2 4.91190 -5.98598 -11.82904 -H1 4.44399 -5.54664 -12.55806 -H2 5.01115 -5.25626 -11.18197 -OH2 7.21956 -7.21861 -10.79171 -H1 6.42630 -6.79190 -11.16655 -H2 7.89193 -6.51928 -10.90326 -OH2 9.55010 -5.59731 -10.87896 -H1 9.76326 -4.66293 -11.08094 -H2 9.96509 -6.06220 -11.63771 -OH2 -2.78749 -6.75744 -13.39135 -H1 -2.82925 -7.29091 -12.56913 -H2 -1.94914 -7.11854 -13.76090 -OH2 -0.63368 -8.02309 -14.42497 -H1 -0.74949 -8.96827 -14.16596 -H2 0.27632 -7.86356 -14.09035 -OH2 1.99998 -7.77655 -13.47879 -H1 2.09743 -8.72613 -13.70156 -H2 2.39063 -7.79373 -12.58113 -OH2 5.36734 -21.74556 -14.55007 -H1 4.61837 -22.36254 -14.40389 -H2 6.10801 -22.35806 -14.70121 -OH2 10.62477 -23.82310 -14.43020 -H1 11.18768 -23.39392 -15.10286 -H2 9.76144 -23.42428 -14.62137 -OH2 12.11444 -22.67871 -16.53139 -H1 12.76714 -23.26189 -16.94370 -H2 12.66676 -21.89682 -16.29057 -OH2 -2.07982 -23.07801 -16.90797 -H1 -2.65575 -23.44742 -17.58821 -H2 -1.36401 -23.75653 -16.83844 -OH2 -3.12777 -23.22541 -20.79062 -H1 -2.64336 -22.48820 -21.21950 -H2 -3.67556 -22.73630 -20.13942 -OH2 2.53452 -23.05661 -17.14104 -H1 3.40702 -22.71838 -17.39760 -H2 2.67410 -23.19319 -16.18479 -OH2 7.79641 -23.24304 -14.96928 -H1 7.57614 -23.48308 -15.89048 -H2 7.41888 -24.00251 -14.48916 -OH2 9.36819 -22.78561 -19.71192 -H1 8.52238 -22.31778 -19.55312 -H2 9.19278 -23.64540 -19.27139 -OH2 -3.38644 -7.22385 -20.18445 -H1 -4.13324 -7.28731 -20.80862 -H2 -3.29244 -6.25258 -20.15426 -OH2 -1.58199 -21.36694 -22.18012 -H1 -1.33435 -21.96936 -22.90674 -H2 -0.70713 -21.12425 -21.80366 -OH2 3.42702 -21.19641 -20.10332 -H1 3.54147 -21.87193 -19.41865 -H2 3.67888 -20.39344 -19.59735 -OH2 5.24018 -6.13630 -21.77905 -H1 6.21307 -5.97794 -21.83151 -H2 5.20662 -6.86386 -22.44139 -OH2 12.20706 -6.62630 -18.86836 -H1 12.01803 -7.51905 -19.24473 -H2 11.99988 -6.05976 -19.64002 -OH2 -2.02641 -22.74084 -7.35885 -H1 -2.75479 -23.36861 -7.24153 -H2 -1.41496 -23.05181 -6.65666 -OH2 -0.35206 -23.63575 -5.36269 -H1 0.60435 -23.76274 -5.37859 -H2 -0.67257 -24.53831 -5.20445 -OH2 -2.13349 -6.38618 -23.18920 -H1 -2.30749 -6.46100 -22.23952 -H2 -1.48500 -7.08911 -23.34767 -OH2 11.21473 -7.74958 -6.93743 -H1 10.58411 -7.88069 -7.68058 -H2 10.96723 -6.85852 -6.66186 -OH2 16.78832 -15.29200 -11.84842 -H1 16.82344 -16.11477 -11.32289 -H2 17.56572 -14.82830 -11.51307 -OH2 17.99434 -10.62039 -13.65032 -H1 17.75692 -11.54779 -13.86017 -H2 18.95857 -10.70993 -13.51858 -OH2 14.65807 -17.31517 -18.36209 -H1 14.26931 -16.49039 -18.01218 -H2 14.02355 -17.50634 -19.07241 -OH2 15.09258 -15.01206 -15.61977 -H1 15.41763 -15.90214 -15.34973 -H2 15.91672 -14.52121 -15.72936 -OH2 23.00632 -12.01541 -12.91823 -H1 23.65334 -12.75558 -13.00072 -H2 23.58107 -11.25080 -13.14616 -OH2 19.28002 -19.82981 -15.43472 -H1 19.48789 -18.97278 -15.86139 -H2 18.85264 -20.28992 -16.18402 -OH2 15.96957 -17.47366 -14.81040 -H1 16.59444 -17.92876 -14.21286 -H2 16.23925 -17.85472 -15.67233 -OH2 20.84319 -16.06991 -15.30536 -H1 21.63061 -16.62380 -15.11394 -H2 20.36203 -16.66783 -15.91946 -OH2 18.22879 -20.92494 -11.34562 -H1 17.98577 -20.34580 -12.09282 -H2 17.47169 -20.74661 -10.74648 -OH2 20.92768 -13.16719 -11.46493 -H1 20.35914 -12.46786 -11.06786 -H2 21.64148 -12.63047 -11.86832 -OH2 17.72395 -19.10978 -13.38039 -H1 18.34770 -18.52592 -12.89360 -H2 18.32824 -19.44887 -14.08457 -OH2 19.36521 -11.15368 -10.32130 -H1 19.34974 -10.18303 -10.45151 -H2 18.42958 -11.28262 -10.05112 -OH2 15.04983 -11.47034 -19.65216 -H1 14.92494 -11.00402 -20.49998 -H2 15.34625 -10.73484 -19.07294 -OH2 21.68153 -23.41217 -14.55959 -H1 22.26470 -23.89259 -13.95945 -H2 21.00418 -23.05599 -13.95581 -OH2 19.40428 -14.01395 -16.53533 -H1 19.15179 -14.37350 -17.41157 -H2 19.97170 -14.72840 -16.17821 -OH2 20.76159 -10.52163 -13.95815 -H1 20.92641 -10.56484 -14.91247 -H2 21.45089 -11.11314 -13.59406 -OH2 19.66965 -15.12843 -12.95424 -H1 20.20316 -15.32485 -13.75419 -H2 20.20175 -14.44043 -12.50018 -OH2 20.93376 -10.96221 -8.05219 -H1 20.33314 -10.33428 -7.60025 -H2 20.37406 -11.21916 -8.81392 -OH2 17.73167 -14.83550 -8.78773 -H1 17.79154 -14.06096 -8.19079 -H2 16.76205 -14.86313 -8.93117 -OH2 19.01023 -8.95247 -7.50142 -H1 18.97064 -8.73419 -8.45461 -H2 18.05783 -9.05667 -7.27665 -OH2 18.57643 -14.91108 -19.10476 -H1 18.00295 -14.26023 -19.56254 -H2 18.06557 -15.72396 -19.19849 -OH2 14.49303 -12.48185 -10.05549 -H1 13.97705 -12.40781 -10.88544 -H2 14.65954 -13.44395 -9.98911 -OH2 14.38488 -9.65945 -13.46100 -H1 15.31451 -9.81594 -13.23959 -H2 14.13758 -8.99924 -12.79374 -OH2 22.92325 -9.18245 -8.75978 -H1 23.24211 -9.07682 -7.86084 -H2 22.27785 -9.91127 -8.64286 -OH2 24.37942 -5.48335 -18.77609 -H1 23.84147 -5.80760 -19.50523 -H2 24.51227 -4.54207 -19.00019 -OH2 17.55496 -7.09523 -16.96998 -H1 17.71260 -7.41755 -16.05321 -H2 17.04760 -7.83216 -17.35306 -OH2 16.80687 -11.12877 -9.38199 -H1 16.97813 -11.50437 -8.49732 -H2 15.96750 -11.57246 -9.62353 -OH2 19.42337 -22.83477 -12.87327 -H1 18.64898 -22.79012 -13.47435 -H2 19.12015 -22.17186 -12.21563 -OH2 23.64572 -20.23873 -22.15176 -H1 22.95225 -20.61933 -21.58691 -H2 23.52724 -20.73889 -22.96607 -OH2 19.48559 -17.65187 -11.88067 -H1 18.81193 -17.59200 -11.17069 -H2 19.50505 -16.72679 -12.21086 -OH2 19.46738 -17.63819 -17.02904 -H1 18.50209 -17.78204 -17.13802 -H2 19.79466 -17.98514 -17.88914 -OH2 17.25074 -17.54344 -10.22872 -H1 17.27042 -17.11173 -9.36233 -H2 16.82935 -18.40409 -10.01369 -OH2 20.78176 -20.04343 -23.53444 -H1 20.33001 -20.24121 -22.69256 -H2 20.02237 -19.94178 -24.14279 -OH2 13.88094 -20.65506 -16.26506 -H1 14.39493 -20.52225 -15.43966 -H2 14.57092 -20.68778 -16.93471 -OH2 14.60289 -19.64217 -20.91261 -H1 15.36482 -19.24737 -21.38875 -H2 14.08702 -18.83719 -20.71439 -OH2 21.87794 -20.30762 -16.17235 -H1 21.03966 -20.33021 -15.66902 -H2 22.44394 -19.80459 -15.56271 -OH2 16.88736 -18.44124 -17.26148 -H1 16.08118 -18.16801 -17.76089 -H2 17.14805 -19.27853 -17.69431 -OH2 20.29745 -18.61977 -19.40858 -H1 21.26886 -18.53062 -19.36311 -H2 20.05367 -18.04013 -20.16706 -OH2 19.44187 -17.33952 -21.63708 -H1 18.73548 -17.63249 -22.22696 -H2 20.10958 -16.98280 -22.25906 -OH2 17.48130 -12.69191 -6.97009 -H1 18.05388 -12.83024 -6.18651 -H2 16.62566 -12.61934 -6.50170 -OH2 22.96277 -17.82283 -14.80121 -H1 23.85251 -17.77150 -15.17852 -H2 23.18378 -17.80739 -13.84862 -OH2 18.17439 -20.88380 -17.75694 -H1 17.57794 -21.61669 -17.49002 -H2 18.88888 -21.36574 -18.19494 -OH2 21.91086 -19.04610 -11.69281 -H1 21.16501 -18.43267 -11.83825 -H2 22.57579 -18.49411 -11.24433 -OH2 22.16565 -12.16445 -20.18552 -H1 21.66057 -12.93614 -20.51033 -H2 21.98950 -12.22349 -19.21931 -OH2 17.81476 -13.31152 -14.35693 -H1 18.39922 -13.45734 -15.12872 -H2 18.12353 -14.00317 -13.74881 -OH2 14.98122 -15.07530 -9.00828 -H1 14.95107 -15.39644 -8.08223 -H2 14.22619 -15.55449 -9.39091 -OH2 21.76410 -15.33814 -6.86180 -H1 20.95788 -15.66401 -7.30550 -H2 22.43560 -15.63920 -7.48349 -OH2 20.25424 -9.82279 -16.87202 -H1 20.44296 -8.93559 -17.22921 -H2 19.29003 -9.83283 -16.87427 -OH2 16.04935 -15.26460 -22.01842 -H1 16.46223 -14.51999 -21.53854 -H2 15.10152 -15.12163 -21.81515 -OH2 21.28738 -12.25408 -17.61973 -H1 21.03030 -11.35912 -17.32332 -H2 20.65902 -12.81181 -17.12354 -OH2 21.93801 -8.10916 -11.05866 -H1 22.61227 -7.47388 -11.39488 -H2 22.40253 -8.47532 -10.27408 -OH2 20.12363 -7.03670 -17.92078 -H1 19.19563 -6.94944 -17.61864 -H2 20.51602 -6.22911 -17.51742 -OH2 16.17476 -20.08546 -9.72745 -H1 15.23242 -19.93617 -9.94245 -H2 16.10791 -20.88331 -9.17898 -OH2 16.05642 -8.53596 -11.22911 -H1 16.37001 -9.34695 -10.79254 -H2 16.17901 -7.88345 -10.52647 -OH2 22.30797 -9.72875 -23.11849 -H1 21.62373 -9.80729 -23.79789 -H2 21.81759 -10.14040 -22.38123 -OH2 20.44486 -10.36204 -21.12918 -H1 21.04779 -11.02307 -20.70978 -H2 20.72589 -9.53196 -20.69313 -OH2 17.02205 -13.12100 -20.57330 -H1 16.27590 -12.69414 -20.10025 -H2 17.43463 -12.33201 -20.97823 -OH2 23.71987 -8.46987 -20.66303 -H1 22.78128 -8.26013 -20.47838 -H2 23.62613 -9.09508 -21.39995 -OH2 22.89694 -19.08181 -18.39804 -H1 23.79313 -19.24965 -18.03480 -H2 22.38285 -19.37622 -17.61644 -OH2 23.34505 -17.80199 -9.39847 -H1 22.69608 -18.09645 -8.75754 -H2 24.11616 -18.33318 -9.12522 -OH2 21.10094 -7.80814 -20.36734 -H1 21.04868 -6.99374 -20.90115 -H2 20.73099 -7.51114 -19.50455 -OH2 19.67821 -20.75807 -21.08514 -H1 19.66789 -20.04646 -20.41406 -H2 20.46383 -21.26042 -20.79780 -OH2 17.97682 -10.96534 -22.10637 -H1 18.75947 -10.54238 -21.68423 -H2 18.44903 -11.56688 -22.71201 -OH2 16.14232 -17.93924 -22.55024 -H1 16.22078 -16.99317 -22.29179 -H2 15.61475 -17.85085 -23.35946 -OH2 16.99485 -22.94610 -14.15617 -H1 16.84004 -22.97777 -15.12288 -H2 16.87132 -23.86911 -13.88872 -OH2 15.74691 -9.13982 -18.24008 -H1 15.10284 -8.90830 -17.55458 -H2 15.58320 -8.45519 -18.93268 -OH2 15.32631 -6.20349 -6.44946 -H1 15.98889 -6.51057 -5.78935 -H2 14.96342 -7.05102 -6.75266 -OH2 19.58246 -7.68508 -5.13601 -H1 20.28740 -8.24004 -4.77751 -H2 19.42219 -8.13081 -5.99530 -OH2 -23.57225 -8.04269 -23.68445 -H1 -24.34512 -8.61745 -23.54121 -H2 -22.88864 -8.60376 -23.23650 -OH2 15.00998 -12.59844 -5.74347 -H1 15.01257 -13.56599 -5.83128 -H2 14.27779 -12.33425 -6.33988 -OH2 19.63381 -12.85568 -23.35530 -H1 19.89399 -13.09945 -22.44455 -H2 20.04284 -13.59298 -23.84259 -OH2 22.45051 -12.50621 -6.38338 -H1 21.95733 -12.00401 -7.06923 -H2 22.03889 -13.38761 -6.46339 -OH2 15.91077 -15.50895 -6.31383 -H1 16.85993 -15.59891 -6.44150 -H2 15.86134 -15.51072 -5.33401 -OH2 20.50501 -14.21523 -21.13341 -H1 19.97981 -14.61785 -20.41383 -H2 20.81795 -15.00064 -21.62728 -OH2 20.00481 -16.37294 -8.77786 -H1 19.24765 -15.75204 -8.86874 -H2 20.71149 -15.90734 -9.28275 -OH2 21.40461 -16.09913 -23.07483 -H1 21.21368 -15.87678 -24.00803 -H2 22.16768 -16.68958 -23.23697 -OH2 20.34765 -18.89559 -7.85647 -H1 20.38890 -19.54868 -8.58686 -H2 20.18013 -18.04946 -8.33061 -OH2 20.59867 -20.65448 -10.00040 -H1 21.14544 -20.17215 -10.66505 -H2 19.74071 -20.70696 -10.47329 -OH2 22.06869 -15.20257 -10.01755 -H1 22.54497 -15.76397 -10.64206 -H2 21.75584 -14.45613 -10.56855 -OH2 18.72172 -18.39020 -5.68107 -H1 17.90809 -18.89464 -5.88084 -H2 19.23422 -18.49658 -6.50783 -OH2 21.44374 -23.24015 -10.12472 -H1 21.31765 -22.29043 -9.90881 -H2 20.59596 -23.42237 -10.55046 -OH2 22.64728 -18.99666 -6.37536 -H1 22.39104 -19.16551 -5.45624 -H2 21.76469 -19.00140 -6.79810 -OH2 16.68090 -20.22679 -6.11317 -H1 16.79988 -21.04914 -6.62939 -H2 16.79922 -20.57058 -5.19983 -OH2 22.22986 -22.22176 -5.29783 -H1 22.00596 -22.55373 -6.16950 -H2 21.53212 -21.54234 -5.15306 -OH2 21.82930 -5.33235 -21.72758 -H1 22.76519 -5.47825 -21.92123 -H2 21.83355 -4.44662 -21.33582 -OH2 15.23941 -10.61572 -22.34001 -H1 16.21389 -10.54307 -22.23870 -H2 15.17120 -11.41457 -22.87530 -OH2 14.08530 -5.62089 -17.20431 -H1 13.45575 -5.98242 -17.86948 -H2 14.23838 -6.42014 -16.65461 -OH2 14.62513 -7.76840 -15.58141 -H1 14.23591 -8.49774 -15.06123 -H2 15.08785 -7.29542 -14.86523 -OH2 14.53122 -14.33295 -13.02013 -H1 14.64432 -14.54340 -13.96967 -H2 15.42003 -14.57825 -12.66860 -OH2 14.29704 -19.16202 -6.99855 -H1 15.19552 -19.38750 -6.67592 -H2 13.85028 -20.02240 -6.86528 -OH2 15.45885 -20.62210 -14.02406 -H1 15.93372 -21.47197 -13.92691 -H2 16.13530 -20.00026 -13.70051 -OH2 13.63410 -17.82223 -13.25805 -H1 14.37562 -17.74440 -13.88962 -H2 13.90174 -17.21112 -12.56172 -OH2 14.19220 -21.70085 -19.12608 -H1 13.23509 -21.56691 -18.97238 -H2 14.40482 -20.89421 -19.63817 -OH2 14.48269 -22.50524 -10.60045 -H1 13.72909 -22.71818 -10.03342 -H2 14.05841 -21.97476 -11.29857 -OH2 16.40128 -9.18840 -6.60203 -H1 15.45798 -9.19715 -6.84764 -H2 16.40420 -9.66966 -5.76285 -OH2 19.35251 -8.38731 -10.22363 -H1 19.13456 -7.45911 -10.44719 -H2 20.29015 -8.37977 -10.51372 -OH2 16.54855 -5.43409 -10.18622 -H1 15.78722 -4.94500 -10.57188 -H2 16.55015 -5.06485 -9.29489 -OH2 19.17582 -5.73264 -10.92303 -H1 18.22720 -5.60808 -10.69731 -H2 19.23471 -5.21567 -11.75220 -OH2 23.49328 -6.19517 -12.19279 -H1 23.13706 -5.73147 -12.96680 -H2 23.90707 -5.46446 -11.69459 -OH2 16.11741 -6.74108 -13.38146 -H1 16.06277 -7.29909 -12.57531 -H2 16.94034 -7.11775 -13.76558 -OH2 18.22069 -8.02854 -14.46612 -H1 18.07148 -8.96156 -14.18078 -H2 19.11400 -7.87280 -14.08517 -OH2 20.77066 -7.80596 -13.48447 -H1 20.87173 -8.75121 -13.71877 -H2 21.16760 -7.83450 -12.58532 -OH2 16.74412 -23.04471 -16.92205 -H1 16.14595 -23.41580 -17.58250 -H2 17.47380 -23.71022 -16.87748 -OH2 15.81001 -23.27227 -20.68972 -H1 16.22083 -22.53646 -21.19195 -H2 15.20812 -22.77437 -20.09506 -OH2 21.63503 -22.85445 -17.44265 -H1 21.95861 -22.06573 -16.98367 -H2 21.49466 -23.43230 -16.67060 -OH2 15.47614 -7.22862 -20.19970 -H1 14.72704 -7.28290 -20.82214 -H2 15.54479 -6.26069 -20.11837 -OH2 17.21175 -21.39458 -22.20191 -H1 17.44343 -21.97474 -22.95338 -H2 18.09172 -21.13782 -21.85331 -OH2 22.16743 -21.42025 -19.76144 -H1 21.90469 -22.02806 -19.02916 -H2 22.35052 -20.59168 -19.27701 -OH2 16.84351 -22.74063 -7.36599 -H1 16.11532 -23.34218 -7.14122 -H2 17.50956 -23.03448 -6.70805 -OH2 18.59042 -23.58020 -5.38154 -H1 19.53754 -23.58844 -5.19301 -H2 18.32710 -24.47004 -5.10649 -OH2 16.78973 -6.39191 -23.15420 -H1 16.58741 -6.53166 -22.21705 -H2 17.40558 -7.11393 -23.35404 -OH2 -11.83902 4.90303 -17.10972 -H1 -12.02876 5.85915 -17.23306 -H2 -12.52605 4.52448 -17.68500 -OH2 -13.05198 4.09620 -13.25886 -H1 -12.86682 3.70051 -12.38411 -H2 -13.51506 3.36261 -13.70057 -OH2 -21.00572 3.50548 -11.89369 -H1 -20.86097 2.73877 -11.30693 -H2 -20.10615 3.85653 -11.96861 -OH2 -9.28399 7.15362 -14.98526 -H1 -9.76018 6.45382 -14.51267 -H2 -9.04743 7.76606 -14.26351 -OH2 -19.64389 8.18768 -13.63507 -H1 -19.88740 7.27363 -13.89006 -H2 -18.69215 8.07923 -13.45534 -OH2 -23.06301 1.81438 -17.82532 -H1 -23.04243 2.64145 -17.30270 -H2 -23.91579 1.86325 -18.26012 -OH2 -22.53330 3.67292 -15.74047 -H1 -22.12519 2.85459 -15.38676 -H2 -21.78323 4.27651 -15.81370 -OH2 -12.02069 12.12378 -14.61563 -H1 -11.66289 11.46727 -15.24476 -H2 -12.46195 11.55821 -13.97062 -OH2 -14.74322 6.54972 -12.92896 -H1 -14.30475 5.80266 -13.37488 -H2 -13.99806 6.83476 -12.35831 -OH2 -5.95383 -2.09438 -12.18425 -H1 -5.84533 -1.43454 -11.46221 -H2 -5.42576 -1.69597 -12.89540 -OH2 -11.50073 0.84739 -12.89321 -H1 -11.27334 -0.09765 -12.79912 -H2 -11.65729 0.90627 -13.85655 -OH2 -18.09081 -1.05078 -15.51558 -H1 -18.03316 -0.19658 -15.99330 -H2 -18.61623 -1.57756 -16.15138 -OH2 -10.38190 -0.79523 -17.27619 -H1 -9.88509 -1.10050 -16.47893 -H2 -9.65884 -0.40246 -17.79880 -OH2 -21.72194 1.20623 -14.86264 -H1 -21.01786 0.71455 -14.39654 -H2 -21.56433 0.89740 -15.77803 -OH2 -16.81032 2.83856 -15.16494 -H1 -15.95033 2.43280 -14.92119 -H2 -17.17330 2.17745 -15.79446 -OH2 -5.85128 -0.49722 -9.96496 -H1 -6.50247 0.22311 -10.11552 -H2 -5.34438 -0.16944 -9.21498 -OH2 -19.43031 -2.06101 -11.40796 -H1 -19.71638 -1.44590 -12.10784 -H2 -20.15565 -1.96013 -10.75129 -OH2 -12.41590 7.37358 -18.10859 -H1 -12.45066 7.55128 -19.06123 -H2 -12.84427 8.18382 -17.74985 -OH2 -16.85810 5.66586 -11.44125 -H1 -17.36860 6.43174 -11.09674 -H2 -16.11895 6.11202 -11.90915 -OH2 -9.08524 -1.35244 -14.97007 -H1 -9.38227 -1.98884 -14.31260 -H2 -8.57500 -0.72584 -14.40782 -OH2 -19.80088 -0.31038 -13.53180 -H1 -19.21067 0.29593 -13.03013 -H2 -19.15344 -0.66155 -14.18748 -OH2 -18.38633 7.74081 -10.34062 -H1 -18.38039 8.71443 -10.46725 -H2 -19.32531 7.62417 -10.08190 -OH2 -22.26518 7.22139 -19.42701 -H1 -22.73705 7.48011 -20.24147 -H2 -22.18143 8.06254 -18.95054 -OH2 -8.86198 9.09180 -12.90381 -H1 -9.83521 9.12522 -12.74840 -H2 -8.67206 10.03062 -13.10436 -OH2 -8.56690 -3.00225 -11.32115 -H1 -9.25739 -2.45537 -11.72189 -H2 -7.75368 -2.67701 -11.75828 -OH2 -15.93463 -4.78838 -14.29020 -H1 -16.08184 -5.71499 -14.03977 -H2 -16.68688 -4.36334 -13.82276 -OH2 -10.79187 10.71668 -16.70456 -H1 -10.33642 9.86518 -16.91108 -H2 -10.00729 11.31614 -16.68919 -OH2 -9.49123 8.45037 -17.44254 -H1 -9.83850 7.75973 -18.01951 -H2 -9.33810 7.95262 -16.60940 -OH2 -7.76727 7.04552 -9.30917 -H1 -7.84594 6.47048 -10.09739 -H2 -7.65326 7.93082 -9.71487 -OH2 -13.30987 4.01769 -19.27702 -H1 -13.95720 4.71646 -19.50704 -H2 -12.67336 4.09830 -20.00638 -OH2 -13.35536 2.58011 -22.36698 -H1 -12.60913 2.82155 -21.78736 -H2 -12.90975 2.33176 -23.18146 -OH2 -6.10292 3.55901 -11.27823 -H1 -6.83231 4.22082 -11.30643 -H2 -5.56456 3.87118 -12.04073 -OH2 -9.74141 4.25822 -18.67557 -H1 -10.42923 4.50243 -18.00967 -H2 -9.12499 3.75094 -18.10647 -OH2 -10.14467 2.25455 -9.30918 -H1 -10.12633 2.95225 -8.61339 -H2 -10.80961 2.62931 -9.92270 -OH2 -18.23334 4.80487 -16.51433 -H1 -18.47920 4.41369 -17.38067 -H2 -17.67552 4.10113 -16.12513 -OH2 -16.78958 8.33510 -13.90575 -H1 -16.71094 8.28326 -14.87316 -H2 -16.06293 7.75246 -13.60529 -OH2 -18.15367 3.74617 -12.91682 -H1 -17.58025 3.51534 -13.68340 -H2 -17.59299 4.39695 -12.43453 -OH2 -11.47214 9.20925 -12.23113 -H1 -11.66335 9.90375 -11.57333 -H2 -11.89494 8.41796 -11.84079 -OH2 -16.74611 8.07746 -8.16884 -H1 -17.35800 8.73423 -7.76385 -H2 -17.28457 7.81179 -8.94436 -OH2 -11.06678 3.51810 -20.95817 -H1 -10.55224 3.87088 -20.19379 -H2 -10.57411 3.92500 -21.70855 -OH2 -19.99630 3.90605 -8.70543 -H1 -19.91643 4.73604 -8.19096 -H2 -20.90749 3.99702 -9.03793 -OH2 -13.26801 9.87483 -17.34885 -H1 -12.37409 10.17661 -17.09475 -H2 -13.62943 10.66129 -17.77813 -OH2 -18.67057 9.84973 -7.47698 -H1 -18.79299 10.16612 -8.39171 -H2 -19.59648 9.63082 -7.20862 -OH2 -7.21894 -4.95668 -21.00582 -H1 -8.12639 -4.69498 -20.75175 -H2 -6.86703 -4.12224 -21.37437 -OH2 -19.04363 3.86743 -19.02538 -H1 -19.52904 4.58025 -19.50526 -H2 -19.66328 3.13805 -19.10016 -OH2 -6.04944 9.64378 -22.62418 -H1 -5.76658 10.56855 -22.47126 -H2 -5.20621 9.16228 -22.52774 -OH2 -23.03437 6.19189 -10.04850 -H1 -23.49641 6.09997 -10.89006 -H2 -23.03634 5.27448 -9.71058 -OH2 -23.29541 8.91761 -13.25281 -H1 -22.36376 8.72575 -13.41872 -H2 -23.22572 9.51580 -12.49025 -OH2 -5.19803 10.20153 -7.37923 -H1 -5.19427 9.22788 -7.40225 -H2 -6.12697 10.36160 -7.09010 -OH2 -14.34903 9.23557 -8.77620 -H1 -14.37837 10.09061 -8.29269 -H2 -15.21895 8.85478 -8.52011 -OH2 -13.50555 12.84197 -18.87156 -H1 -13.73859 12.98289 -19.80595 -H2 -13.76787 13.68970 -18.46438 -OH2 -20.09792 11.74052 -16.93622 -H1 -19.94291 11.42378 -16.02042 -H2 -20.69519 11.03916 -17.27186 -OH2 -10.91420 12.36500 -21.93986 -H1 -10.31913 11.77008 -22.44559 -H2 -10.67140 12.14667 -21.02012 -OH2 -10.86799 12.21337 -19.17974 -H1 -11.82005 12.34320 -18.97758 -H2 -10.59371 11.67127 -18.42179 -OH2 -7.74765 1.44415 -7.79373 -H1 -8.67173 1.60710 -8.01016 -H2 -7.72773 0.47598 -7.69788 -OH2 -20.95661 7.79801 -9.34841 -H1 -20.75503 7.37873 -8.49263 -H2 -21.75758 7.29280 -9.61974 -OH2 -18.31140 -3.97554 -13.07267 -H1 -19.13235 -4.02654 -13.60958 -H2 -18.57208 -3.27583 -12.44047 -OH2 -10.47113 -0.45219 -9.05152 -H1 -11.12331 -0.47194 -8.32511 -H2 -10.42293 0.50744 -9.25309 -OH2 -9.54648 4.29480 -23.11097 -H1 -9.51054 3.69210 -23.87577 -H2 -8.63329 4.63853 -23.10481 -OH2 -13.70403 -1.56072 -22.48222 -H1 -14.31493 -1.74165 -21.74794 -H2 -14.22653 -1.87370 -23.23439 -OH2 -18.16755 1.17444 -11.91880 -H1 -18.84139 1.20744 -11.20825 -H2 -18.14703 2.11048 -12.21175 -OH2 -18.13450 1.24359 -16.97084 -H1 -19.10573 1.13471 -17.09435 -H2 -17.83788 0.95005 -17.85993 -OH2 -12.75209 1.53909 -18.18044 -H1 -12.98160 2.42022 -18.55029 -H2 -12.05152 1.24501 -18.79610 -OH2 -13.70915 1.62488 -7.22175 -H1 -13.54100 0.80431 -6.73384 -H2 -12.90141 2.12986 -7.08129 -OH2 -11.76044 1.00560 -15.61243 -H1 -12.21593 1.49397 -16.32840 -H2 -11.37723 0.28459 -16.15346 -OH2 -20.37492 1.28240 -10.27368 -H1 -20.21428 1.69999 -9.41305 -H2 -20.81247 0.45012 -10.02720 -OH2 -16.70037 -1.70025 -23.48310 -H1 -17.25837 -1.65442 -22.68709 -H2 -17.32275 -1.39766 -24.17252 -OH2 -23.11308 -1.26206 -16.59816 -H1 -22.89518 -1.36496 -15.64416 -H2 -22.72900 -2.06863 -16.95511 -OH2 -22.19748 -0.58437 -20.28168 -H1 -21.48836 -0.42883 -20.92397 -H2 -22.98368 -0.58964 -20.85043 -OH2 -12.42369 2.60258 -11.05100 -H1 -12.04072 2.01053 -11.74069 -H2 -13.05330 1.98329 -10.62959 -OH2 -15.28590 -1.38424 -16.09881 -H1 -16.17473 -1.35433 -15.69247 -H2 -14.76035 -1.81881 -15.39508 -OH2 -20.67820 0.47194 -17.40678 -H1 -21.52527 0.75561 -17.81494 -H2 -20.61893 -0.46126 -17.67814 -OH2 -17.48675 0.28337 -19.41439 -H1 -16.51333 0.33570 -19.33017 -H2 -17.67469 0.80263 -20.23033 -OH2 -11.35736 -1.91834 -12.72991 -H1 -12.05474 -1.97519 -12.05980 -H2 -11.80221 -2.32271 -13.49205 -OH2 -18.22929 1.40320 -21.76568 -H1 -18.94963 1.42007 -22.40702 -H2 -17.49645 1.83350 -22.25172 -OH2 -7.95674 13.56455 -6.41916 -H1 -7.69389 14.01302 -7.24185 -H2 -7.16807 13.75872 -5.85877 -OH2 -20.26888 6.13158 -7.00802 -H1 -19.60586 6.27330 -6.30729 -H2 -21.09891 6.27033 -6.51659 -OH2 -14.49115 1.63840 -14.15579 -H1 -13.82170 1.06265 -14.54878 -H2 -14.84911 1.06991 -13.43746 -OH2 -19.65879 -2.30222 -17.51272 -H1 -20.18626 -3.10217 -17.29388 -H2 -19.11101 -2.63201 -18.23424 -OH2 -15.59297 0.24978 -12.01816 -H1 -16.49184 0.62219 -11.89725 -H2 -15.12093 0.55986 -11.21638 -OH2 -15.10534 6.04302 -19.97466 -H1 -15.83452 5.54712 -20.39875 -H2 -15.52276 6.25743 -19.10072 -OH2 -8.04285 5.45677 -11.58413 -H1 -7.50973 6.05300 -12.14795 -H2 -8.83716 5.29612 -12.13995 -OH2 -11.00282 -1.29736 -21.64461 -H1 -11.89726 -1.33634 -22.04326 -H2 -10.98479 -0.40849 -21.24112 -OH2 -13.75123 6.36994 -8.87731 -H1 -13.40867 6.11977 -8.01090 -H2 -13.96919 7.31118 -8.75943 -OH2 -10.70886 0.92136 -20.01645 -H1 -9.80372 0.81399 -19.66441 -H2 -10.69605 1.82866 -20.37898 -OH2 -19.83195 5.51260 -14.39034 -H1 -19.28687 5.40304 -15.19863 -H2 -19.42389 4.85460 -13.80593 -OH2 -13.06177 7.58648 -20.88506 -H1 -13.43192 8.48851 -20.71630 -H2 -13.80558 7.01924 -20.59039 -OH2 -22.88038 3.66793 -8.89895 -H1 -22.76195 3.46500 -7.95142 -H2 -23.53964 3.00703 -9.17203 -OH2 -15.84840 3.61194 -6.86994 -H1 -16.51802 3.17904 -7.42528 -H2 -15.07525 3.04683 -7.03572 -OH2 -11.57956 8.82699 -8.83433 -H1 -12.52967 9.00862 -8.96170 -H2 -11.45927 9.15862 -7.91802 -OH2 -6.02101 1.36389 -20.43536 -H1 -6.55691 1.21626 -21.24810 -H2 -5.77461 2.30022 -20.61617 -OH2 -5.52356 7.06384 -7.69373 -H1 -6.46655 7.07920 -7.95200 -H2 -5.10262 6.90970 -8.55892 -OH2 -7.27903 9.83620 -20.03058 -H1 -7.89320 9.15515 -19.72115 -H2 -7.09018 9.56181 -20.94454 -OH2 -10.17404 4.76624 -13.28810 -H1 -11.13866 4.65213 -13.38750 -H2 -9.84911 3.96955 -13.75299 -OH2 -17.50089 9.03868 -16.82886 -H1 -17.27360 9.92746 -17.16308 -H2 -18.46475 9.06388 -16.86374 -OH2 -21.89623 3.68561 -21.98355 -H1 -21.28806 4.22585 -21.43597 -H2 -22.59483 4.33390 -22.13652 -OH2 -16.54877 6.63742 -17.75148 -H1 -16.76650 7.51990 -17.38520 -H2 -17.13251 6.06490 -17.21746 -OH2 -15.61394 10.81925 -11.02368 -H1 -15.00387 11.55678 -11.24218 -H2 -15.04202 10.25930 -10.47270 -OH2 -17.53084 11.75993 -17.89719 -H1 -18.47355 11.84821 -17.63564 -H2 -17.15729 12.58795 -17.52212 -OH2 -12.52173 6.79508 -11.28237 -H1 -12.91465 6.59895 -10.40192 -H2 -11.78598 6.17050 -11.29829 -OH2 -9.64875 7.88227 -22.39272 -H1 -9.44731 7.45328 -21.53338 -H2 -10.58455 7.64116 -22.52983 -OH2 -9.50344 11.18500 -9.07448 -H1 -10.35096 10.84158 -9.41709 -H2 -9.38416 11.97732 -9.64147 -OH2 -5.28227 12.26051 -22.07159 -H1 -4.68219 13.01772 -21.92226 -H2 -6.13484 12.68257 -21.82974 -OH2 -21.24138 -1.60581 -9.33860 -H1 -21.86945 -1.17853 -8.71857 -H2 -21.15862 -2.47387 -8.89861 -OH2 -8.82723 6.52068 -20.03415 -H1 -9.21141 5.76032 -19.55626 -H2 -7.87555 6.35132 -19.88823 -OH2 -21.75913 10.32495 -11.21460 -H1 -21.40256 9.55490 -10.73985 -H2 -21.70291 11.01567 -10.54092 -OH2 -15.27263 8.75586 -23.12849 -H1 -15.18556 7.90276 -23.43566 -H2 -15.83765 8.60084 -22.35046 -OH2 -17.13636 8.45305 -21.06385 -H1 -16.75177 7.99455 -20.31672 -H2 -17.01999 9.40392 -20.79534 -OH2 -20.50948 5.56561 -20.57406 -H1 -21.14168 6.09916 -20.03895 -H2 -20.33296 6.21335 -21.27670 -OH2 -12.72317 -1.94620 -9.82127 -H1 -11.76537 -1.76565 -9.80053 -H2 -12.77346 -2.92120 -9.83073 -OH2 -11.73781 -2.41666 -19.11924 -H1 -11.56475 -1.98247 -19.97857 -H2 -11.29716 -1.79796 -18.49542 -OH2 -14.05020 10.10099 -20.42341 -H1 -14.98052 10.41989 -20.38702 -H2 -13.58087 10.92369 -20.58697 -OH2 -14.88203 -0.16922 -18.56304 -H1 -14.12520 0.44014 -18.41668 -H2 -15.03261 -0.49149 -17.64620 -OH2 -13.96032 0.61342 -9.83538 -H1 -14.04184 0.86743 -8.89423 -H2 -13.63805 -0.31189 -9.78283 -OH2 -14.04979 -3.41726 -17.97974 -H1 -14.18015 -2.77099 -17.26065 -H2 -13.18673 -3.10971 -18.34492 -OH2 -16.62571 11.09878 -20.39249 -H1 -16.70962 11.93905 -20.89328 -H2 -16.94838 11.36538 -19.50918 -OH2 -18.09727 -1.94049 -20.96106 -H1 -18.17382 -1.13218 -20.41546 -H2 -17.18775 -2.20594 -20.71589 -OH2 -8.07199 -1.36449 -8.26106 -H1 -8.96626 -1.15315 -8.60698 -H2 -7.58018 -1.50893 -9.08391 -OH2 -9.39509 2.33842 -14.60879 -H1 -10.25113 1.92437 -14.82137 -H2 -8.96738 1.64373 -14.06505 -OH2 -19.64442 8.18195 -22.36203 -H1 -18.79760 8.33501 -21.92686 -H2 -19.53485 7.30248 -22.78924 -OH2 -21.57354 1.09853 -22.76017 -H1 -21.53298 2.04481 -22.47392 -H2 -22.49549 0.90961 -22.57154 -OH2 -8.15401 11.81224 -12.95635 -H1 -8.27207 12.50334 -13.64573 -H2 -7.17877 11.83337 -12.83572 -OH2 -20.77725 -4.19317 -14.23911 -H1 -20.88667 -4.33993 -15.19996 -H2 -21.13055 -5.03927 -13.87760 -OH2 -21.81326 9.86162 -18.12848 -H1 -22.52649 10.24891 -17.59646 -H2 -21.78645 10.43490 -18.92372 -OH2 -22.18404 12.75677 -6.40309 -H1 -21.49210 12.59566 -5.72508 -H2 -22.90261 12.22976 -6.03327 -OH2 -18.18416 10.93663 -5.02088 -H1 -17.28699 10.63929 -4.82500 -H2 -18.31738 10.55374 -5.91358 -OH2 -13.23152 10.76613 -23.59902 -H1 -13.94614 10.10977 -23.48157 -H2 -12.45139 10.21889 -23.46674 -OH2 -11.52239 9.61461 -6.23537 -H1 -11.77023 8.78693 -5.76218 -H2 -10.76879 9.92704 -5.69295 -OH2 -9.32526 10.45320 -23.12504 -H1 -9.51434 9.53727 -22.83255 -H2 -8.37970 10.38849 -23.29989 -OH2 -22.84094 6.02568 -5.76046 -H1 -22.71167 5.09785 -6.02975 -H2 -23.77347 6.17145 -5.98523 -OH2 -18.69411 5.66342 -23.07340 -H1 -18.29068 5.12198 -22.35435 -H2 -18.21552 6.47296 -22.76767 -OH2 -16.07958 6.35356 -6.15214 -H1 -16.21636 6.82075 -7.00549 -H2 -15.86589 5.44257 -6.44861 -OH2 -12.19432 7.42734 -23.49515 -H1 -12.66090 7.46200 -22.63193 -H2 -12.77303 6.89842 -24.03966 -OH2 -10.34858 6.35586 -8.64234 -H1 -9.42687 6.66000 -8.76841 -H2 -10.83408 7.19855 -8.76342 -OH2 -22.08511 3.31470 -6.22403 -H1 -21.20214 2.98851 -6.45151 -H2 -22.00484 3.41652 -5.25223 -OH2 -17.16658 4.52365 -20.98062 -H1 -17.65416 4.09722 -20.23478 -H2 -16.80011 3.76687 -21.46704 -OH2 -17.71438 2.30927 -8.70346 -H1 -18.44023 2.96931 -8.71939 -H2 -17.09540 2.67026 -9.38171 -OH2 -16.09821 2.75603 -22.79559 -H1 -16.09298 2.87861 -23.75803 -H2 -15.12769 2.68567 -22.61134 -OH2 -12.46335 4.98393 -5.67607 -H1 -11.49348 4.92201 -5.60315 -H2 -12.74836 4.48227 -4.91244 -OH2 -6.86182 5.07379 -23.53520 -H1 -6.56010 4.87614 -24.43257 -H2 -7.02162 6.02732 -23.57491 -OH2 -17.21950 -0.17287 -7.70008 -H1 -17.11116 -0.77639 -8.46286 -H2 -17.33489 0.68903 -8.16041 -OH2 -16.99467 -1.69399 -10.12923 -H1 -16.41194 -1.32621 -10.81308 -H2 -17.84494 -1.77741 -10.60990 -OH2 -15.78171 3.46324 -10.21868 -H1 -14.84952 3.67930 -10.11458 -H2 -16.13590 4.30059 -10.58910 -OH2 -9.87814 4.06180 -7.30659 -H1 -10.17017 4.90739 -7.72535 -H2 -8.90523 4.20831 -7.27696 -OH2 -18.98789 0.74685 -5.80424 -H1 -19.72583 0.11307 -5.87118 -H2 -18.41001 0.44302 -6.53496 -OH2 -16.74851 -4.55927 -9.58747 -H1 -16.79512 -3.61727 -9.82990 -H2 -17.46282 -4.96259 -10.11606 -OH2 -12.28905 -1.16917 -7.06798 -H1 -12.68851 -1.74999 -7.74434 -H2 -11.80900 -1.79893 -6.49611 -OH2 -11.09656 -2.49332 -4.94107 -H1 -11.08351 -3.45568 -5.00823 -H2 -10.41968 -2.32950 -4.27645 -OH2 -20.99683 -1.27646 -5.85987 -H1 -20.99038 -2.07207 -6.43364 -H2 -20.84501 -1.70915 -4.99148 -OH2 -16.26034 -5.32109 -7.03959 -H1 -15.77739 -6.16094 -7.14836 -H2 -16.33318 -5.04435 -7.98513 -OH2 -15.96088 -3.43581 -5.16460 -H1 -15.83198 -4.12763 -5.85338 -H2 -16.90939 -3.28617 -5.27871 -OH2 -16.21395 13.55216 -21.70600 -H1 -15.24667 13.39399 -21.71654 -H2 -16.28523 14.39859 -21.24125 -OH2 -22.41285 7.60630 -22.31153 -H1 -21.56770 8.03570 -22.56446 -H2 -23.06554 8.12851 -22.79143 -OH2 -22.93879 11.14691 -15.62549 -H1 -23.47076 10.53746 -15.10093 -H2 -22.53851 11.68916 -14.92043 -OH2 -5.47646 12.02450 -12.37572 -H1 -5.51369 12.14462 -11.40735 -H2 -4.70401 12.56013 -12.61108 -OH2 -6.04118 11.73080 -9.61227 -H1 -6.57563 10.98774 -9.96336 -H2 -5.59489 11.27300 -8.87416 -OH2 -7.63486 7.67761 -5.03893 -H1 -8.43134 7.63246 -4.47896 -H2 -7.13090 8.39283 -4.60752 -OH2 -6.12371 5.76356 -19.56156 -H1 -5.35979 6.36662 -19.44772 -H2 -5.98660 5.13915 -18.81498 -OH2 -5.67885 3.82947 -17.63733 -H1 -6.54140 3.47987 -17.32614 -H2 -5.17612 3.93502 -16.80192 -OH2 -5.74794 6.79673 -12.50335 -H1 -5.18851 6.11891 -12.93196 -H2 -5.48615 7.61271 -12.97747 -OH2 -7.64682 9.57011 -10.41861 -H1 -8.40576 10.00150 -9.97991 -H2 -8.00463 9.37820 -11.31187 -OH2 -5.49254 3.87081 -21.42040 -H1 -6.01327 4.16065 -22.19773 -H2 -5.75956 4.55890 -20.77134 -OH2 -7.24802 1.10100 -22.85894 -H1 -6.80478 1.35280 -23.67704 -H2 -7.52941 0.17964 -23.04935 -OH2 -8.13399 2.65025 -17.06242 -H1 -8.18566 1.71242 -17.30668 -H2 -8.52405 2.64732 -16.15964 -OH2 -23.25309 4.68121 -13.06167 -H1 -23.20182 4.36105 -13.97893 -H2 -22.37191 4.42904 -12.71203 -OH2 -7.18787 4.31083 -7.06652 -H1 -6.93504 3.38062 -7.19907 -H2 -6.42963 4.82612 -7.37643 -OH2 -8.10771 -1.46087 -23.18446 -H1 -7.37639 -2.02779 -22.85060 -H2 -8.83662 -1.67440 -22.57850 -OH2 -8.18505 0.16166 -18.78787 -H1 -7.89242 -0.77895 -18.75888 -H2 -7.41437 0.57417 -19.22006 -OH2 -7.88959 0.38074 -13.29196 -H1 -6.92825 0.52737 -13.44565 -H2 -7.93687 0.62905 -12.34513 -OH2 -7.71547 1.39466 -10.75002 -H1 -8.46083 1.75211 -10.23422 -H2 -7.16715 2.19753 -10.88405 -OH2 -22.95869 -0.46559 -7.59912 -H1 -22.33663 -0.63403 -6.86429 -H2 -23.81521 -0.43909 -7.11417 -OH2 -7.57890 -2.56821 -18.70889 -H1 -7.44588 -3.00914 -17.84360 -H2 -8.26729 -3.15424 -19.09180 -OH2 -22.11809 -1.80697 -14.11314 -H1 -21.72623 -2.69874 -14.01960 -H2 -21.39449 -1.25038 -13.78052 -OH2 -23.48969 1.56331 -12.56735 -H1 -22.83492 1.24110 -13.20963 -H2 -23.09790 2.40818 -12.30769 -OH2 -6.34352 -2.71426 -6.69951 -H1 -6.94882 -2.16433 -7.24527 -H2 -6.25407 -3.48301 -7.27595 -OH2 -5.89173 -2.73565 -22.13751 -H1 -5.20604 -3.14990 -22.67755 -H2 -5.37269 -2.02116 -21.71070 -OH2 -23.14269 -2.77782 -19.05267 -H1 -23.87449 -2.25374 -18.69739 -H2 -22.56961 -2.04124 -19.37101 -OH2 -8.75333 12.38284 -16.97652 -H1 -7.97454 12.34240 -17.56658 -H2 -8.40594 12.84014 -16.19085 -OH2 -23.74936 -4.05576 -10.63117 -H1 -24.65877 -4.19284 -10.28097 -H2 -23.75947 -3.12006 -10.85812 -OH2 -21.15405 9.27438 -6.63254 -H1 -21.92656 9.23725 -7.20571 -H2 -21.54820 9.20362 -5.74274 -OH2 -18.24668 10.48405 -10.23141 -H1 -18.54567 11.37969 -10.49521 -H2 -17.29929 10.56861 -10.46767 -OH2 -14.29385 11.66650 -7.46638 -H1 -14.15140 11.38047 -6.53843 -H2 -13.45758 12.15271 -7.63310 -OH2 -11.98166 13.09843 -7.84814 -H1 -11.24914 12.56848 -8.19136 -H2 -11.57565 13.46310 -7.03006 -OH2 -6.61771 -4.55755 -8.92079 -H1 -7.46490 -4.50770 -9.39659 -H2 -6.36338 -5.48433 -9.11850 -OH2 -21.23348 13.54413 -10.12358 -H1 -22.09225 13.93045 -10.39398 -H2 -21.19675 13.81790 -9.19661 -OH2 -18.63225 13.11011 -10.96464 -H1 -19.56636 13.31321 -10.73042 -H2 -18.53825 13.59704 -11.80736 -OH2 -13.96633 12.85980 -11.86776 -H1 -14.44985 13.29471 -12.59266 -H2 -13.84259 13.59802 -11.23418 -OH2 -11.64424 11.64674 -10.87580 -H1 -12.46291 12.04752 -11.22821 -H2 -10.98811 12.33850 -11.07511 -OH2 -9.27427 13.25110 -10.89925 -H1 -9.09337 14.18985 -11.12454 -H2 -8.86393 12.79032 -11.66407 -OH2 -21.52975 12.16210 -13.42840 -H1 -21.75391 11.67899 -12.61029 -H2 -20.72437 11.67606 -13.71051 -OH2 -19.42785 10.79118 -14.43802 -H1 -19.57924 9.85512 -14.16886 -H2 -18.52886 10.94499 -14.07861 -OH2 -16.80525 11.09670 -13.49063 -H1 -16.72125 10.14623 -13.71398 -H2 -16.45263 11.07112 -12.57872 -OH2 -13.59205 -3.05640 -14.67785 -H1 -14.22213 -3.76667 -14.44248 -H2 -12.81776 -3.55362 -14.99936 -OH2 -8.46878 -4.96641 -14.60084 -H1 -7.85157 -4.40712 -15.12408 -H2 -9.32810 -4.55104 -14.79953 -OH2 -6.74899 -3.82557 -16.38546 -H1 -6.02200 -4.42801 -16.64990 -H2 -6.23319 -2.99993 -16.22826 -OH2 -21.13428 -4.58172 -16.98160 -H1 -21.98738 -4.82238 -17.37832 -H2 -20.67837 -5.45406 -17.02003 -OH2 -22.87223 -4.24429 -21.39334 -H1 -22.03905 -3.99720 -21.82758 -H2 -22.85178 -3.64817 -20.62512 -OH2 -16.40282 -4.76315 -17.03631 -H1 -15.64054 -4.25533 -17.35695 -H2 -16.24437 -4.76068 -16.06984 -OH2 -11.09183 -4.25991 -15.44244 -H1 -10.87367 -4.47631 -16.35797 -H2 -11.40156 -5.13298 -15.10042 -OH2 -9.58511 -4.22417 -19.63464 -H1 -10.40091 -3.69510 -19.56250 -H2 -9.94889 -5.12732 -19.50032 -OH2 -21.80030 11.73960 -20.30233 -H1 -22.63242 11.28049 -20.56845 -H2 -22.04279 12.67005 -20.44350 -OH2 -20.57621 -2.61831 -22.12788 -H1 -20.28130 -3.17896 -22.87008 -H2 -19.73125 -2.43366 -21.66841 -OH2 -15.44538 -2.32693 -20.18319 -H1 -15.03727 -2.90183 -19.50894 -H2 -15.28920 -1.46241 -19.74366 -OH2 -13.58007 12.79076 -21.73106 -H1 -12.61270 12.96100 -21.76361 -H2 -13.59233 12.07707 -22.41339 -OH2 -6.67335 12.22812 -18.86662 -H1 -6.85589 11.33544 -19.24602 -H2 -6.86501 12.79504 -19.64229 -OH2 -21.04940 -3.67312 -7.33691 -H1 -21.63073 -4.41872 -7.05385 -H2 -20.21021 -3.97063 -6.93646 -OH2 -18.91329 -4.58937 -5.62929 -H1 -18.17378 -5.06698 -6.04865 -H2 -19.38945 -5.33104 -5.19534 -OH2 -20.61018 12.53224 -22.79347 -H1 -21.04945 12.64478 -21.94050 -H2 -20.67350 11.57083 -22.88467 -OH2 -7.81231 10.85583 -6.88874 -H1 -8.45042 10.81144 -7.63166 -H2 -7.89285 11.80218 -6.64997 -OH2 7.00746 4.90286 -17.12360 -H1 6.83704 5.86364 -17.23333 -H2 6.31255 4.54235 -17.70196 -OH2 5.72576 4.15356 -13.28164 -H1 5.89062 3.75850 -12.39859 -H2 5.31884 3.40036 -13.73999 -OH2 -1.93015 3.72139 -11.88292 -H1 -1.87651 3.26275 -11.03688 -H2 -0.99044 3.85935 -12.09925 -OH2 9.56010 7.14826 -14.97157 -H1 9.13736 6.42523 -14.47830 -H2 9.80005 7.76623 -14.25655 -OH2 -0.76927 8.20995 -13.62525 -H1 -1.02073 7.30012 -13.88617 -H2 0.19565 8.10565 -13.51060 -OH2 -4.17671 1.53591 -18.33541 -H1 -4.57311 2.36535 -18.00684 -H2 -4.80072 1.33166 -19.05133 -OH2 -3.75558 3.82775 -15.62406 -H1 -3.42256 2.93348 -15.38324 -H2 -2.93685 4.32135 -15.76183 -OH2 6.74058 12.18226 -14.67947 -H1 7.12826 11.50430 -15.26385 -H2 6.36153 11.64845 -13.97087 -OH2 4.11386 6.52147 -12.90923 -H1 4.57388 5.76475 -13.32370 -H2 4.85276 6.83008 -12.34164 -OH2 12.93076 -1.94487 -12.10260 -H1 13.12275 -1.30666 -11.38598 -H2 13.39851 -1.53906 -12.85121 -OH2 7.29519 0.90046 -12.90926 -H1 7.56085 -0.02575 -12.76489 -H2 7.16105 0.90962 -13.87610 -OH2 0.71767 -1.05763 -15.47856 -H1 0.80111 -0.21292 -15.96746 -H2 0.22835 -1.59415 -16.13455 -OH2 8.48692 -0.81989 -17.24297 -H1 8.97289 -1.14954 -16.45002 -H2 9.21555 -0.42357 -17.75565 -OH2 -2.86747 1.35288 -14.82792 -H1 -2.21350 0.90831 -14.25505 -H2 -2.60087 0.99765 -15.70219 -OH2 2.03617 2.82194 -15.15161 -H1 2.90335 2.42325 -14.91922 -H2 1.67328 2.16034 -15.77911 -OH2 13.40092 -0.37707 -9.83962 -H1 12.68041 0.23023 -10.11969 -H2 13.18677 -0.45400 -8.90031 -OH2 -0.60375 -2.12924 -11.46722 -H1 -0.87633 -1.44242 -12.10830 -H2 -1.39006 -2.21014 -10.91280 -OH2 6.50590 7.40561 -18.09868 -H1 6.43540 7.52376 -19.06385 -H2 6.04809 8.21405 -17.77901 -OH2 2.01101 5.61973 -11.42347 -H1 1.51177 6.39636 -11.09349 -H2 2.76244 6.04850 -11.89195 -OH2 9.68958 -1.39369 -14.86241 -H1 9.06204 -1.66132 -14.16865 -H2 10.28024 -0.79465 -14.35471 -OH2 -1.00425 -0.24194 -13.45980 -H1 -0.43813 0.34181 -12.90028 -H2 -0.33333 -0.55513 -14.10963 -OH2 0.44341 7.70512 -10.27286 -H1 0.47163 8.67045 -10.46263 -H2 -0.48860 7.62581 -9.98347 -OH2 -3.82100 7.37169 -19.65986 -H1 -3.94630 7.82847 -20.51296 -H2 -3.52272 8.11570 -19.09059 -OH2 10.01034 9.12690 -12.91301 -H1 9.03894 9.14384 -12.74409 -H2 10.18774 10.06900 -13.10595 -OH2 10.37321 -2.93573 -11.35293 -H1 9.69543 -2.43560 -11.83055 -H2 11.19926 -2.64043 -11.79203 -OH2 3.02018 -5.02065 -14.03330 -H1 2.70742 -5.94503 -13.98961 -H2 2.24067 -4.55199 -13.66311 -OH2 8.07675 10.70888 -16.69520 -H1 8.52812 9.85578 -16.90004 -H2 8.86907 11.29515 -16.63906 -OH2 9.37935 8.42443 -17.44469 -H1 8.88867 7.76671 -17.95391 -H2 9.53239 7.94218 -16.60259 -OH2 11.10346 7.11540 -9.29226 -H1 11.05311 6.46401 -10.02081 -H2 11.23214 7.96088 -9.76614 -OH2 5.53047 4.03700 -19.28797 -H1 4.88136 4.72255 -19.55149 -H2 6.18786 4.10936 -20.00199 -OH2 5.47663 2.57680 -22.37810 -H1 6.20499 2.81238 -21.77658 -H2 5.94481 2.37853 -23.19505 -OH2 12.90116 3.55320 -11.03086 -H1 12.14759 4.18485 -11.04716 -H2 13.41854 3.87957 -11.79681 -OH2 9.11779 4.24766 -18.66897 -H1 8.43164 4.49643 -18.00308 -H2 9.73599 3.74490 -18.09821 -OH2 8.86410 2.18175 -9.43829 -H1 8.88076 2.75810 -8.64053 -H2 8.19555 2.64051 -9.96922 -OH2 0.61704 4.78237 -16.52955 -H1 0.38785 4.39345 -17.39961 -H2 1.18021 4.08590 -16.13226 -OH2 2.04468 8.27388 -13.89961 -H1 2.18097 8.26313 -14.86087 -H2 2.78088 7.71004 -13.58149 -OH2 0.67659 3.75695 -12.91151 -H1 1.24614 3.50044 -13.67315 -H2 1.25466 4.40388 -12.44062 -OH2 7.39896 9.19543 -12.21741 -H1 7.22599 9.90793 -11.57370 -H2 6.96789 8.42138 -11.80399 -OH2 2.23768 8.11336 -8.25674 -H1 1.67283 8.76995 -7.83743 -H2 1.69625 7.84032 -9.02847 -OH2 7.76912 3.50446 -20.93355 -H1 8.29141 3.85779 -20.17623 -H2 8.25620 3.91129 -21.68948 -OH2 -1.23782 4.12886 -8.90439 -H1 -1.16374 5.05529 -8.64332 -H2 -2.18952 4.05903 -9.10719 -OH2 5.59592 9.90684 -17.40834 -H1 6.48604 10.17854 -17.10355 -H2 5.23506 10.74344 -17.72755 -OH2 11.62032 -4.95785 -21.01258 -H1 10.71378 -4.71106 -20.73844 -H2 11.95392 -4.11073 -21.36674 -OH2 -0.24867 3.94384 -19.10001 -H1 -0.80337 4.61756 -19.54922 -H2 -0.78851 3.15077 -19.19426 -OH2 12.82469 9.65728 -22.70770 -H1 13.08093 10.57879 -22.50481 -H2 13.66122 9.18044 -22.54913 -OH2 -4.34087 6.52396 -10.12065 -H1 -4.90385 6.67136 -10.91182 -H2 -4.20330 5.56108 -10.14565 -OH2 -4.49523 9.19247 -13.43119 -H1 -3.55445 9.07209 -13.24172 -H2 -4.73446 9.89113 -12.79888 -OH2 13.73005 9.89451 -7.26571 -H1 13.56145 8.93109 -7.32740 -H2 12.82025 10.19671 -7.03710 -OH2 4.57357 9.33861 -8.82262 -H1 4.50910 10.12852 -8.24260 -H2 3.73862 8.87315 -8.59819 -OH2 5.31692 12.73098 -18.94552 -H1 5.10416 12.91057 -19.87733 -H2 5.09951 13.58674 -18.52218 -OH2 -1.31844 11.76658 -16.95120 -H1 -1.14652 11.43305 -16.04205 -H2 -1.81501 11.02982 -17.34451 -OH2 7.90156 12.33524 -21.90269 -H1 8.51343 11.76145 -22.41517 -H2 8.17798 12.14666 -20.98718 -OH2 8.00331 12.24500 -19.12564 -H1 7.03761 12.32115 -18.97861 -H2 8.26279 11.70006 -18.36160 -OH2 -2.09287 7.77231 -9.14525 -H1 -2.10466 7.32618 -8.27813 -H2 -2.92215 7.42800 -9.54367 -OH2 0.56412 -3.98558 -13.10406 -H1 -0.23173 -4.02207 -13.67484 -H2 0.30045 -3.25628 -12.50554 -OH2 5.17302 -4.16141 -9.71044 -H1 5.23287 -4.40601 -8.76884 -H2 4.19583 -4.20138 -9.78250 -OH2 8.42104 -0.46786 -8.94749 -H1 7.74984 -0.45115 -8.23245 -H2 8.55617 0.48969 -9.11754 -OH2 9.30696 4.24719 -23.07770 -H1 9.35872 3.69323 -23.87631 -H2 10.19862 4.63685 -23.06065 -OH2 5.17833 -1.51352 -22.48322 -H1 4.51052 -1.75117 -21.81964 -H2 4.81396 -1.93404 -23.28433 -OH2 0.60785 1.20131 -11.83751 -H1 0.59535 1.35906 -10.85882 -H2 0.56933 2.12113 -12.16512 -OH2 0.66910 1.22826 -16.95167 -H1 -0.29766 1.09345 -17.05875 -H2 0.97122 0.95098 -17.84631 -OH2 6.09602 1.54027 -18.20678 -H1 5.87067 2.42360 -18.57372 -H2 6.79866 1.24577 -18.82054 -OH2 5.22436 1.90674 -7.07661 -H1 4.89729 1.12238 -6.59738 -H2 6.05280 2.11328 -6.61844 -OH2 7.01825 0.97513 -15.63129 -H1 6.61417 1.46176 -16.38013 -H2 7.44612 0.25877 -16.14441 -OH2 2.14276 -1.82289 -23.49897 -H1 1.58397 -1.69408 -22.71448 -H2 1.56170 -1.49638 -24.21482 -OH2 -5.01347 -1.77092 -16.29496 -H1 -4.44948 -1.64981 -15.50437 -H2 -4.37324 -1.92557 -17.00095 -OH2 -4.31222 -0.75973 -20.98235 -H1 -3.54760 -0.33298 -21.42648 -H2 -4.84727 0.02979 -20.76902 -OH2 6.17974 2.60053 -11.10737 -H1 6.65671 2.00196 -11.72692 -H2 5.66911 1.94476 -10.59309 -OH2 3.56279 -1.40631 -16.12657 -H1 2.68359 -1.36716 -15.70534 -H2 4.10632 -1.81582 -15.42186 -OH2 -1.91167 0.39231 -17.25557 -H1 -2.71231 0.65984 -17.76480 -H2 -1.71958 -0.50338 -17.59589 -OH2 1.35413 0.29736 -19.39170 -H1 2.32949 0.31335 -19.28983 -H2 1.20490 0.82001 -20.21312 -OH2 7.69377 -1.87545 -12.91412 -H1 7.26694 -1.89802 -12.02388 -H2 6.97364 -2.23353 -13.45802 -OH2 0.65841 1.41876 -21.75188 -H1 -0.07878 1.36368 -22.37173 -H2 1.36695 1.84070 -22.28202 -OH2 10.67740 13.49778 -6.57933 -H1 10.97518 13.89675 -7.41426 -H2 11.46846 13.69706 -6.01928 -OH2 -1.57531 6.33156 -6.77596 -H1 -0.83804 5.75555 -6.52836 -H2 -2.25658 6.09685 -6.11290 -OH2 4.38708 1.61190 -14.17822 -H1 5.15034 1.17983 -14.59357 -H2 4.15031 0.98216 -13.47174 -OH2 -0.80160 -2.26461 -17.56017 -H1 -1.36267 -3.04169 -17.33346 -H2 -0.30571 -2.61590 -18.30953 -OH2 3.23489 0.13991 -11.80863 -H1 2.40581 0.64082 -11.71839 -H2 3.76230 0.43165 -11.03284 -OH2 3.68580 6.01406 -20.02036 -H1 2.92918 5.59388 -20.48114 -H2 3.27058 6.22301 -19.15011 -OH2 10.87580 5.39644 -11.53244 -H1 11.41686 5.99360 -12.08576 -H2 10.07719 5.26289 -12.08445 -OH2 7.87310 -1.29408 -21.67360 -H1 6.97137 -1.33076 -22.05769 -H2 7.88464 -0.41530 -21.24713 -OH2 5.10122 6.32244 -8.85889 -H1 5.55307 5.99020 -8.07242 -H2 4.99561 7.26454 -8.66150 -OH2 8.14721 0.90198 -20.02062 -H1 9.04535 0.79765 -19.65211 -H2 8.15964 1.81385 -20.37446 -OH2 -0.97966 5.55143 -14.44195 -H1 -0.42459 5.41847 -15.23985 -H2 -0.58519 4.90314 -13.83787 -OH2 5.79564 7.57201 -20.79036 -H1 5.41048 8.47046 -20.66384 -H2 5.03993 7.00007 -20.53835 -OH2 -4.02302 3.72259 -9.50288 -H1 -4.14669 2.92279 -8.97608 -H2 -4.76548 3.63210 -10.13936 -OH2 3.02198 3.68275 -6.94720 -H1 2.90389 3.46481 -7.88219 -H2 3.87333 3.24018 -6.77343 -OH2 7.28557 8.90258 -8.88566 -H1 6.33342 9.09975 -8.98231 -H2 7.41421 9.13768 -7.93734 -OH2 12.86321 1.37178 -20.43293 -H1 12.34022 1.20991 -21.25286 -H2 13.08628 2.31363 -20.61152 -OH2 13.31315 7.11932 -7.64885 -H1 12.37545 7.10115 -7.94281 -H2 13.74373 6.84743 -8.48568 -OH2 11.60521 9.83082 -20.02081 -H1 10.98351 9.19304 -19.63954 -H2 11.69504 9.52724 -20.93816 -OH2 8.70440 4.81135 -13.32013 -H1 7.73759 4.70499 -13.38247 -H2 9.01200 3.99639 -13.76256 -OH2 1.40964 9.05088 -16.82057 -H1 1.66025 9.93976 -17.13695 -H2 0.44915 9.09810 -16.86722 -OH2 -2.79319 3.56377 -21.96649 -H1 -2.38618 4.32599 -21.50811 -H2 -3.74403 3.72395 -21.79525 -OH2 2.28759 6.62950 -17.77836 -H1 2.10269 7.51281 -17.39895 -H2 1.72126 6.06073 -17.22180 -OH2 3.26023 10.76144 -11.03672 -H1 3.85051 11.49283 -11.32523 -H2 3.85738 10.27180 -10.44267 -OH2 1.28922 11.79233 -17.84732 -H1 0.35203 11.92054 -17.59483 -H2 1.69631 12.60493 -17.46824 -OH2 6.32095 6.78103 -11.24635 -H1 5.89177 6.57600 -10.38644 -H2 7.13090 6.25940 -11.16053 -OH2 9.22058 7.85179 -22.44088 -H1 9.39615 7.43108 -21.57218 -H2 8.29052 7.59045 -22.60896 -OH2 9.37691 11.22064 -9.12331 -H1 8.52556 10.89718 -9.47703 -H2 9.50326 12.03916 -9.64739 -OH2 13.55925 12.27428 -22.07999 -H1 14.12827 13.04405 -21.88584 -H2 12.68757 12.66713 -21.85792 -OH2 10.03679 6.47221 -20.10465 -H1 9.64159 5.74619 -19.58448 -H2 10.98305 6.32372 -19.91691 -OH2 -2.81561 10.48310 -11.25808 -H1 -2.44280 9.71129 -10.80762 -H2 -2.71034 11.17808 -10.58991 -OH2 3.60806 8.63127 -23.22186 -H1 2.83396 8.50393 -23.78297 -H2 3.20270 8.51817 -22.34332 -OH2 1.73045 8.53232 -21.06268 -H1 2.16733 8.09831 -20.31640 -H2 1.84464 9.48052 -20.83489 -OH2 -1.82851 5.73622 -20.55972 -H1 -2.57824 6.16452 -20.09510 -H2 -1.42986 6.52014 -20.99171 -OH2 6.48800 -1.79584 -10.47119 -H1 7.15857 -1.55431 -9.80107 -H2 6.07941 -2.60186 -10.09397 -OH2 7.11829 -2.41872 -19.10583 -H1 7.29307 -1.97153 -19.95717 -H2 7.56718 -1.81762 -18.47143 -OH2 4.70508 10.04865 -20.54863 -H1 3.81114 10.42763 -20.44257 -H2 5.24086 10.85005 -20.59285 -OH2 3.95298 -0.16291 -18.57893 -H1 4.71616 0.44068 -18.44036 -H2 3.81945 -0.49791 -17.66507 -OH2 4.86999 0.70765 -9.63884 -H1 4.98588 1.09089 -8.74402 -H2 5.37127 -0.12452 -9.57192 -OH2 4.79703 -3.43794 -17.97856 -H1 4.66913 -2.80266 -17.24940 -H2 5.66272 -3.12651 -18.33453 -OH2 2.20081 11.14931 -20.36751 -H1 2.16879 11.99316 -20.86383 -H2 1.90065 11.43263 -19.47381 -OH2 0.75704 -1.94710 -20.95212 -H1 0.66420 -1.13891 -20.41085 -H2 1.67369 -2.19415 -20.71077 -OH2 10.71818 -1.87045 -8.59162 -H1 9.93712 -1.27751 -8.53730 -H2 10.69420 -2.08461 -9.53544 -OH2 9.45181 2.34677 -14.61935 -H1 8.58233 1.93918 -14.76597 -H2 9.89136 1.68272 -14.04619 -OH2 -0.86631 7.87483 -22.09740 -H1 -0.10227 8.33963 -21.70008 -H2 -0.38728 7.31518 -22.73652 -OH2 -2.72084 0.90123 -22.56980 -H1 -2.63881 1.83952 -22.28325 -H2 -3.21141 1.02088 -23.39882 -OH2 10.73146 11.86633 -12.95443 -H1 10.58220 12.56083 -13.63361 -H2 11.70174 11.95556 -12.82511 -OH2 -1.94330 -4.18836 -14.24696 -H1 -2.03915 -4.26730 -15.22083 -H2 -2.33382 -5.03195 -13.94281 -OH2 -3.13364 9.69687 -18.25664 -H1 -3.75200 9.93592 -17.55167 -H2 -3.29564 10.39893 -18.93363 -OH2 -3.68591 12.42303 -6.53546 -H1 -3.47907 12.02260 -5.68380 -H2 -4.19343 11.69771 -6.96007 -OH2 5.51120 10.66043 -23.59190 -H1 4.81339 9.97580 -23.48548 -H2 6.30385 10.10779 -23.55220 -OH2 7.40169 9.42767 -6.23867 -H1 7.05922 8.69560 -5.68031 -H2 8.11319 9.78184 -5.66762 -OH2 9.53293 10.45972 -23.08451 -H1 9.33641 9.54166 -22.80154 -H2 10.45885 10.37519 -23.33202 -OH2 0.78840 5.99399 -23.41784 -H1 1.03355 5.77666 -22.50038 -H2 1.21479 5.25255 -23.88558 -OH2 2.35177 6.28698 -6.12326 -H1 2.54415 6.73461 -6.96593 -H2 2.68889 5.38202 -6.29568 -OH2 6.70441 7.36343 -23.49124 -H1 6.15193 7.45332 -22.68600 -H2 6.07501 7.03749 -24.13861 -OH2 8.46078 6.42311 -8.87384 -H1 9.40661 6.67631 -8.85931 -H2 8.03686 7.30617 -8.91802 -OH2 1.56887 4.67645 -21.14354 -H1 1.07406 4.26372 -20.40751 -H2 1.94245 3.89907 -21.61238 -OH2 0.71408 2.07934 -9.32275 -H1 0.09067 2.76741 -9.02439 -H2 1.51052 2.61641 -9.55289 -OH2 2.75331 2.81996 -22.83453 -H1 2.78923 2.77150 -23.80780 -H2 3.71102 2.72194 -22.61529 -OH2 6.57851 4.94828 -5.19151 -H1 7.20650 4.51964 -5.78497 -H2 6.99430 4.80508 -4.30977 -OH2 11.97012 5.09674 -23.53384 -H1 12.21020 4.92955 -24.45457 -H2 11.78129 6.04621 -23.53951 -OH2 1.63708 -0.20543 -7.92340 -H1 1.70369 -0.87490 -8.63209 -H2 1.23762 0.54937 -8.40178 -OH2 1.82833 -1.83957 -10.20139 -H1 2.40724 -1.35752 -10.82228 -H2 0.97228 -1.84337 -10.67529 -OH2 2.98135 3.49283 -9.93205 -H1 3.94282 3.50395 -10.05520 -H2 2.72267 4.31616 -10.39853 -OH2 8.73409 4.12258 -7.46252 -H1 8.53411 4.96346 -7.92835 -H2 9.70760 4.21092 -7.37682 -OH2 2.45678 -4.56366 -10.10426 -H1 2.15968 -3.63092 -10.11465 -H2 1.67839 -5.03869 -10.45861 -OH2 3.84443 -0.45806 -6.35410 -H1 3.42636 -1.05987 -5.72542 -H2 3.08061 -0.28467 -6.95493 -OH2 6.35875 -0.99954 -7.29017 -H1 5.41667 -0.96239 -7.02874 -H2 6.80519 -1.11331 -6.44538 -OH2 3.60268 -4.80848 -7.57667 -H1 3.39580 -5.52645 -6.97860 -H2 2.95462 -4.91487 -8.29157 -OH2 2.63379 13.57558 -21.72411 -H1 3.59496 13.39258 -21.78282 -H2 2.61700 14.44962 -21.30272 -OH2 -3.63204 8.22958 -22.34402 -H1 -2.65833 8.30748 -22.24631 -H2 -3.69796 7.45776 -22.91717 -OH2 -4.77773 13.23576 -17.20630 -H1 -5.40381 12.87973 -17.87694 -H2 -4.61345 12.42882 -16.67343 -OH2 -4.23959 11.06300 -15.60606 -H1 -4.64987 10.36392 -15.06424 -H2 -3.76361 11.55247 -14.90817 -OH2 13.36925 12.34921 -12.40348 -H1 13.38469 12.19595 -11.43816 -H2 14.31048 12.31766 -12.64852 -OH2 13.00097 11.74757 -9.67735 -H1 12.41226 11.00168 -9.92334 -H2 13.43955 11.36662 -8.89782 -OH2 11.45961 7.42516 -4.89068 -H1 10.61036 7.45617 -4.41240 -H2 11.90717 8.21800 -4.52867 -OH2 12.74488 5.75342 -19.56500 -H1 13.49079 6.37144 -19.42666 -H2 12.86698 5.13354 -18.81175 -OH2 13.17226 3.82915 -17.62831 -H1 12.31108 3.47754 -17.31345 -H2 13.67597 3.93695 -16.79331 -OH2 13.10743 6.78751 -12.45385 -H1 13.65818 6.07767 -12.84593 -H2 13.34817 7.56201 -12.99494 -OH2 11.27120 9.63374 -10.44898 -H1 10.51302 10.04612 -9.99000 -H2 10.88530 9.41102 -11.32272 -OH2 13.37216 3.88037 -21.43915 -H1 12.84035 4.17276 -22.20854 -H2 13.10373 4.55996 -20.78110 -OH2 11.67969 1.08346 -22.85685 -H1 11.93109 1.40614 -23.72887 -H2 11.36035 0.17634 -23.05389 -OH2 10.72409 2.64226 -17.05869 -H1 10.66706 1.70293 -17.29484 -H2 10.32768 2.64817 -16.15802 -OH2 -4.29094 4.50758 -13.04583 -H1 -4.15939 4.29794 -13.99438 -H2 -3.38638 4.33799 -12.69122 -OH2 11.49446 4.41283 -7.60398 -H1 12.02749 3.60154 -7.48964 -H2 11.99376 5.04749 -7.07529 -OH2 12.84982 2.02825 -7.25044 -H1 12.10686 1.68514 -6.73166 -H2 13.51704 1.33647 -7.08602 -OH2 10.72154 -1.44722 -23.18821 -H1 11.44441 -2.02074 -22.84839 -H2 9.98692 -1.64626 -22.58168 -OH2 10.66424 0.15220 -18.78339 -H1 10.95666 -0.78868 -18.76134 -H2 11.43592 0.56817 -19.20864 -OH2 10.95127 0.41838 -13.25667 -H1 11.91305 0.55270 -13.41255 -H2 10.92458 0.62208 -12.29973 -OH2 11.30006 1.30236 -10.62171 -H1 10.48421 1.57977 -10.15175 -H2 11.78956 2.15059 -10.66201 -OH2 13.85612 -4.39740 -5.02183 -H1 14.31697 -5.03396 -5.60994 -H2 13.48014 -3.78185 -5.68731 -OH2 11.28183 -2.56909 -18.72242 -H1 11.42873 -3.00671 -17.85645 -H2 10.59210 -3.16074 -19.09441 -OH2 -3.37196 -1.80378 -14.05137 -H1 -2.90119 -2.66092 -14.02527 -H2 -2.65552 -1.18560 -13.83088 -OH2 -5.24083 1.04787 -13.31464 -H1 -4.50031 1.08472 -13.95097 -H2 -4.99075 1.72986 -12.68244 -OH2 12.83980 -2.51950 -6.73383 -H1 12.09644 -1.92971 -6.45603 -H2 12.49644 -2.86303 -7.58202 -OH2 12.93850 -2.72231 -22.13221 -H1 13.64530 -3.24253 -22.53602 -H2 13.45932 -1.99452 -21.73168 -OH2 -4.63335 -2.79774 -19.13766 -H1 -5.59455 -2.73691 -18.99684 -H2 -4.45980 -2.01984 -19.70521 -OH2 10.17961 12.32105 -16.89937 -H1 10.94571 12.30669 -17.50419 -H2 10.49251 12.86891 -16.16138 -OH2 -4.66488 -4.14164 -10.89570 -H1 -5.28066 -4.05315 -10.14513 -H2 -5.04742 -3.47217 -11.50346 -OH2 0.64092 10.42832 -10.30039 -H1 0.36258 11.34345 -10.51411 -H2 1.59153 10.50928 -10.52783 -OH2 4.49377 11.72923 -7.37041 -H1 4.67685 11.40286 -6.45905 -H2 5.34201 12.18245 -7.56666 -OH2 6.89878 13.03722 -7.78820 -H1 7.64492 12.47412 -8.03420 -H2 7.23735 13.43371 -6.95492 -OH2 12.23353 -4.50456 -9.07336 -H1 11.31493 -4.40175 -9.35810 -H2 12.38329 -5.46266 -9.20719 -OH2 -2.35881 13.43259 -10.08989 -H1 -3.18446 13.82891 -10.44971 -H2 -2.20216 14.02233 -9.33520 -OH2 0.21370 13.05891 -10.96161 -H1 -0.72625 13.22048 -10.72538 -H2 0.30283 13.59447 -11.77683 -OH2 4.86108 12.74420 -12.01221 -H1 4.46254 13.29310 -12.70630 -H2 5.00738 13.40919 -11.29399 -OH2 7.23313 11.67121 -10.92833 -H1 6.36332 11.98225 -11.24215 -H2 7.76098 12.47528 -11.02662 -OH2 9.82808 13.35071 -10.85273 -H1 9.72379 14.19864 -11.30778 -H2 10.12053 12.76740 -11.59083 -OH2 -2.74331 12.13943 -13.46175 -H1 -2.82420 11.59029 -12.65073 -H2 -1.90356 11.76564 -13.81050 -OH2 -0.61624 10.80782 -14.44617 -H1 -0.74649 9.87369 -14.15776 -H2 0.27817 10.98049 -14.07790 -OH2 1.98530 11.06920 -13.46628 -H1 2.10595 10.12529 -13.69043 -H2 2.37525 11.06258 -12.56879 -OH2 5.28935 -3.06275 -14.71295 -H1 4.77169 -3.83755 -14.43703 -H2 6.11798 -3.47480 -15.04175 -OH2 10.35719 -4.94278 -14.70068 -H1 10.99217 -4.36748 -15.18346 -H2 9.53765 -4.42332 -14.76384 -OH2 12.14194 -3.79545 -16.41318 -H1 12.86710 -4.41358 -16.64096 -H2 12.65973 -2.97408 -16.24557 -OH2 -2.25817 -4.50369 -16.97358 -H1 -3.18540 -4.68454 -17.24404 -H2 -1.87367 -5.40201 -17.07149 -OH2 -3.59454 -4.61309 -20.91314 -H1 -2.91412 -3.99946 -21.26738 -H2 -3.99020 -4.04892 -20.21075 -OH2 2.46243 -4.76881 -16.89471 -H1 3.21709 -4.29961 -17.28857 -H2 2.68986 -4.75696 -15.94901 -OH2 7.63725 -4.31566 -15.48318 -H1 8.00405 -4.59155 -16.33197 -H2 7.37410 -5.18532 -15.09779 -OH2 9.26984 -4.22563 -19.64093 -H1 8.45671 -3.69536 -19.54767 -H2 8.90659 -5.12725 -19.49652 -OH2 -3.38639 11.63181 -20.17120 -H1 -4.13197 11.57880 -20.79729 -H2 -3.28493 12.60065 -20.12881 -OH2 -1.70916 -2.88560 -21.99145 -H1 -1.43855 -3.25684 -22.85288 -H2 -0.86289 -2.54449 -21.63573 -OH2 3.40515 -2.33526 -20.19389 -H1 3.81227 -2.90275 -19.51390 -H2 3.57902 -1.46415 -19.77420 -OH2 5.23088 12.73385 -21.81579 -H1 6.20577 12.88470 -21.86130 -H2 5.20070 11.98380 -22.45211 -OH2 12.22878 12.22509 -18.88091 -H1 12.03735 11.33286 -19.25693 -H2 12.00412 12.79309 -19.64696 -OH2 -2.13727 12.44938 -23.21847 -H1 -2.26907 12.33758 -22.26562 -H2 -1.48867 11.75867 -23.43300 -OH2 11.15133 10.81323 -7.00341 -H1 10.46969 10.74300 -7.70102 -H2 10.99047 11.73190 -6.71253 -OH2 16.82539 3.60937 -11.90779 -H1 16.85467 2.76288 -11.42600 -H2 17.58413 4.06778 -11.52558 -OH2 17.97937 8.26637 -13.65659 -H1 17.76436 7.33286 -13.86530 -H2 18.94895 8.19675 -13.54169 -OH2 14.68420 1.57226 -18.34776 -H1 14.27402 2.38672 -17.99687 -H2 14.04640 1.36234 -19.05043 -OH2 15.09559 3.83975 -15.62706 -H1 15.42255 2.95139 -15.35426 -H2 15.91794 4.32262 -15.77432 -OH2 23.01297 6.82688 -12.90661 -H1 23.67228 6.10323 -13.01636 -H2 23.58263 7.61077 -13.10060 -OH2 19.24835 -1.02930 -15.47016 -H1 19.43967 -0.19073 -15.93954 -H2 18.77127 -1.52406 -16.16793 -OH2 15.97061 1.38008 -14.80797 -H1 16.59092 0.91705 -14.21136 -H2 16.22756 0.98719 -15.66710 -OH2 20.85683 2.77439 -15.31702 -H1 21.64371 2.21501 -15.14174 -H2 20.35191 2.17439 -15.90962 -OH2 18.16948 -2.05092 -11.35962 -H1 17.92336 -1.43401 -12.07579 -H2 17.42394 -1.90410 -10.74184 -OH2 20.96087 5.69624 -11.44656 -H1 20.37140 6.39359 -11.07709 -H2 21.66351 6.23880 -11.86482 -OH2 17.73793 -0.24867 -13.40380 -H1 18.37766 0.32187 -12.92214 -H2 18.33121 -0.60290 -14.11041 -OH2 19.36087 7.68337 -10.34286 -H1 19.35700 8.65818 -10.45721 -H2 18.41894 7.56164 -10.09117 -OH2 15.05459 7.39148 -19.63036 -H1 14.91390 7.85370 -20.47885 -H2 15.34507 8.13474 -19.05748 -OH2 21.48828 -5.22266 -14.16192 -H1 21.21550 -6.14427 -13.96309 -H2 20.80615 -4.70869 -13.68096 -OH2 19.36879 4.80446 -16.52392 -H1 19.14598 4.45312 -17.41088 -H2 19.96470 4.10987 -16.17455 -OH2 20.74521 8.33358 -13.96461 -H1 20.91620 8.32140 -14.92029 -H2 21.44937 7.75400 -13.61299 -OH2 19.74321 3.68357 -12.91907 -H1 20.24778 3.51689 -13.74365 -H2 20.24976 4.40867 -12.49643 -OH2 20.89109 7.93342 -8.09666 -H1 20.28801 8.60382 -7.70332 -H2 20.38468 7.71617 -8.90920 -OH2 17.64305 3.94111 -8.73551 -H1 17.71817 4.76820 -8.21088 -H2 16.67529 3.93591 -8.90147 -OH2 18.96777 9.79105 -7.43038 -H1 18.86435 10.11760 -8.34456 -H2 18.03351 9.63310 -7.16115 -OH2 18.53131 3.90946 -19.08709 -H1 18.00367 4.59247 -19.55512 -H2 17.93707 3.15068 -19.11155 -OH2 14.47025 6.34630 -10.01953 -H1 13.90933 6.48130 -10.81156 -H2 14.55038 5.37701 -9.97853 -OH2 14.45964 9.17278 -13.46966 -H1 15.39669 8.94210 -13.40271 -H2 14.31877 9.65209 -12.63915 -OH2 22.95414 9.65457 -8.78220 -H1 23.04293 9.97515 -7.88335 -H2 22.34298 8.90031 -8.66145 -OH2 23.60528 13.66795 -18.79085 -H1 23.79002 12.98466 -19.44305 -H2 24.30268 14.32111 -18.95400 -OH2 17.54538 11.75779 -16.97999 -H1 17.69880 11.43686 -16.06266 -H2 17.05088 11.01573 -17.37032 -OH2 16.77548 7.75436 -9.47264 -H1 16.89895 7.50286 -8.54056 -H2 15.93725 7.28970 -9.68282 -OH2 19.31517 -3.95798 -12.98681 -H1 18.51485 -4.00312 -13.55299 -H2 19.05018 -3.22895 -12.38869 -OH2 23.77033 -1.05978 -22.24481 -H1 22.95462 -1.46558 -21.91154 -H2 24.06947 -1.73259 -22.87220 -OH2 19.50436 1.16677 -11.86176 -H1 18.81444 1.24377 -11.16961 -H2 19.55093 2.09054 -12.19710 -OH2 19.44196 1.21488 -17.01857 -H1 18.47869 1.06130 -17.13887 -H2 19.77978 0.89734 -17.88498 -OH2 17.22459 1.31925 -10.25723 -H1 17.02520 1.86992 -9.48453 -H2 16.80961 0.46747 -10.01160 -OH2 20.79205 -1.50275 -23.57091 -H1 20.23487 -1.54627 -22.77377 -H2 20.11604 -1.34173 -24.25841 -OH2 13.87446 -1.73199 -16.33947 -H1 14.41699 -1.63529 -15.52780 -H2 14.52828 -1.96240 -17.01041 -OH2 14.54996 -0.75458 -20.99728 -H1 15.34969 -0.34112 -21.37902 -H2 14.02737 0.03855 -20.76238 -OH2 21.84170 -1.47999 -16.26330 -H1 20.99885 -1.56262 -15.77876 -H2 22.39431 -1.02847 -15.60503 -OH2 16.88555 0.36740 -17.26904 -H1 16.07157 0.66671 -17.74030 -H2 17.02592 -0.53437 -17.61591 -OH2 20.28758 0.25951 -19.40434 -H1 21.25773 0.29292 -19.38996 -H2 20.05180 0.77648 -20.20986 -OH2 19.42420 1.37848 -21.71797 -H1 18.60645 1.29744 -22.23048 -H2 20.03033 1.82795 -22.34019 -OH2 17.55020 6.12119 -7.02310 -H1 18.18562 6.29824 -6.30864 -H2 16.69981 6.25058 -6.54920 -OH2 22.98184 1.03103 -14.83729 -H1 23.86759 1.15926 -15.20679 -H2 23.19310 1.01918 -13.88398 -OH2 17.97635 -2.28346 -17.59169 -H1 17.38595 -3.03821 -17.35823 -H2 18.65076 -2.74937 -18.09915 -OH2 21.88828 -0.27277 -11.56879 -H1 21.14231 0.31968 -11.78946 -H2 22.56716 0.33947 -11.24195 -OH2 22.07813 6.63720 -20.20605 -H1 21.54911 5.87194 -20.48805 -H2 21.96682 6.60317 -19.23255 -OH2 17.81426 5.57606 -14.34166 -H1 18.40017 5.39126 -15.10458 -H2 18.04131 4.85249 -13.73840 -OH2 14.91251 3.60487 -9.01363 -H1 14.60259 3.36116 -8.12217 -H2 14.14547 3.34194 -9.55906 -OH2 21.65200 3.44730 -6.71493 -H1 20.92340 3.09819 -7.27115 -H2 22.40777 3.18428 -7.25330 -OH2 20.26520 9.03348 -16.85000 -H1 20.47561 9.91708 -17.20907 -H2 19.30308 9.03539 -16.89518 -OH2 16.06919 3.57813 -21.95930 -H1 16.46494 4.34785 -21.50364 -H2 15.11484 3.73316 -21.79669 -OH2 21.26870 6.56628 -17.57775 -H1 21.04294 7.48009 -17.31505 -H2 20.61176 6.04910 -17.07848 -OH2 21.98249 10.67403 -11.08921 -H1 22.63711 11.34452 -11.39925 -H2 22.43925 10.32463 -10.29543 -OH2 20.13114 11.78281 -17.89390 -H1 19.19976 11.89630 -17.61667 -H2 20.52445 12.60241 -17.51407 -OH2 16.10246 -1.28329 -9.64967 -H1 15.16505 -1.04950 -9.81509 -H2 16.00862 -2.09707 -9.13059 -OH2 15.99569 10.34900 -11.11382 -H1 16.34988 9.52622 -10.72908 -H2 16.08889 10.95474 -10.36363 -OH2 22.71909 8.67458 -23.38122 -H1 21.92398 8.77422 -23.93577 -H2 22.32521 8.26241 -22.60526 -OH2 20.61739 8.49497 -21.41335 -H1 21.17988 7.83089 -20.94364 -H2 20.89489 9.32366 -20.97362 -OH2 17.03128 5.76002 -20.57346 -H1 16.28510 6.17562 -20.09028 -H2 17.43236 6.55907 -20.97017 -OH2 23.74518 10.73988 -20.62195 -H1 22.81264 10.59032 -20.38091 -H2 23.68056 10.82909 -21.59813 -OH2 22.96355 -0.53285 -18.53498 -H1 23.79838 -0.29500 -18.08273 -H2 22.44835 -0.80142 -17.73441 -OH2 23.41805 1.09467 -9.33764 -H1 22.77948 0.74887 -8.71612 -H2 24.17543 0.50704 -9.17051 -OH2 21.05671 10.99945 -20.38144 -H1 21.05443 11.83880 -20.88086 -H2 20.71186 11.28841 -19.50780 -OH2 19.44770 -1.86178 -21.11165 -H1 19.32392 -1.11294 -20.49985 -H2 20.32000 -2.18173 -20.80757 -OH2 17.99237 7.92372 -22.09637 -H1 18.77264 8.39904 -21.73553 -H2 18.46537 7.29192 -22.67048 -OH2 16.21766 0.94043 -22.57774 -H1 16.26689 1.88908 -22.31389 -H2 15.50902 0.98706 -23.23405 -OH2 16.89105 -4.18714 -14.25004 -H1 16.78296 -4.29555 -15.21792 -H2 16.52070 -5.02960 -13.91270 -OH2 15.75090 9.71986 -18.22851 -H1 15.10298 9.95885 -17.54895 -H2 15.58938 10.39706 -18.92937 -OH2 15.42303 12.43533 -7.13181 -H1 15.56502 12.80281 -6.24026 -H2 14.87076 11.66285 -6.93033 -OH2 20.13698 11.25379 -5.37721 -H1 20.74720 10.53411 -5.15741 -H2 19.61946 10.83727 -6.09161 -OH2 23.86528 11.16185 -23.30906 -H1 23.48297 10.26277 -23.45917 -H2 24.58620 11.11570 -23.98121 -OH2 15.09378 6.26078 -5.75334 -H1 14.71421 5.38021 -5.60955 -H2 14.41372 6.64077 -6.35567 -OH2 19.63910 6.02432 -23.35468 -H1 19.78479 5.76016 -22.42185 -H2 20.17380 5.34445 -23.78941 -OH2 21.85730 6.26227 -6.20046 -H1 21.54449 6.76129 -6.99313 -H2 21.78275 5.33503 -6.50190 -OH2 15.81405 3.17132 -6.05790 -H1 16.69254 3.28445 -6.40104 -H2 15.90952 3.47237 -5.12573 -OH2 20.37105 4.58341 -21.09185 -H1 19.88880 4.18157 -20.33981 -H2 20.69699 3.80283 -21.57834 -OH2 20.02305 2.47974 -8.69942 -H1 19.22114 3.03709 -8.81085 -H2 20.68674 2.95597 -9.25075 -OH2 21.32829 2.80193 -23.08792 -H1 21.16731 2.93304 -24.04399 -H2 22.17555 2.33102 -23.13805 -OH2 20.33364 -0.06102 -7.81449 -H1 20.34725 -0.74839 -8.51407 -H2 20.18270 0.76601 -8.32520 -OH2 20.52096 -1.90861 -9.93813 -H1 21.07952 -1.41516 -10.58364 -H2 19.67560 -1.96166 -10.43296 -OH2 22.05614 3.65686 -9.99354 -H1 22.55342 3.10661 -10.61205 -H2 21.77172 4.41521 -10.54511 -OH2 18.54605 0.51461 -5.72300 -H1 17.86258 -0.12630 -5.99215 -H2 19.11599 0.53299 -6.51436 -OH2 21.57816 -4.45645 -9.84166 -H1 21.16265 -3.56731 -9.85360 -H2 20.87312 -5.00371 -10.24159 -OH2 22.63731 -0.04264 -6.35735 -H1 22.35739 -0.36264 -5.48612 -H2 21.77663 -0.09339 -6.82392 -OH2 16.66324 -1.47029 -6.02978 -H1 16.63633 -2.24025 -6.63950 -H2 16.94196 -1.93212 -5.20519 -OH2 21.58204 -5.02187 -7.11967 -H1 21.88010 -5.93604 -7.15693 -H2 21.59979 -4.77860 -8.06881 -OH2 21.96242 -3.48699 -4.87113 -H1 21.87672 -3.99616 -5.70951 -H2 21.35078 -2.73945 -5.03491 -OH2 21.75933 13.44364 -21.80316 -H1 22.62638 13.09080 -22.05244 -H2 21.97141 14.29643 -21.40977 -OH2 15.22535 8.24375 -22.30572 -H1 16.19982 8.31769 -22.21855 -H2 15.14422 7.46629 -22.86955 -OH2 14.10564 13.22661 -17.22369 -H1 13.48043 12.86864 -17.89603 -H2 14.25448 12.42317 -16.68007 -OH2 14.62420 11.07744 -15.58636 -H1 14.24738 10.33851 -15.07077 -H2 15.05795 11.56469 -14.86478 -OH2 14.52138 4.53060 -13.03714 -H1 14.63305 4.32760 -13.98881 -H2 15.41792 4.30618 -12.69363 -OH2 14.35593 -0.21678 -6.64182 -H1 15.24678 -0.60986 -6.71859 -H2 13.79576 -1.02297 -6.65888 -OH2 15.47926 -1.79597 -14.11096 -H1 15.94367 -2.65429 -14.03832 -H2 16.15577 -1.18623 -13.76991 -OH2 13.62168 1.01027 -13.22877 -H1 14.36420 1.10377 -13.85627 -H2 13.82108 1.69239 -12.57593 -OH2 14.21310 -2.79871 -19.14820 -H1 13.25624 -2.73396 -18.97780 -H2 14.37555 -2.01172 -19.70435 -OH2 14.31567 -3.92209 -10.75165 -H1 13.60430 -4.06330 -10.09213 -H2 13.85919 -3.31074 -11.36354 -OH2 16.37734 9.27653 -6.59595 -H1 15.52341 9.56438 -6.97129 -H2 16.15056 9.20920 -5.66088 -OH2 19.40954 10.42219 -10.20151 -H1 19.18452 11.34505 -10.44262 -H2 20.34412 10.43013 -10.49920 -OH2 16.65530 13.38919 -10.03025 -H1 15.82427 13.81605 -10.25046 -H2 16.70108 13.56842 -9.07329 -OH2 19.22279 13.06958 -10.94534 -H1 18.30577 13.24140 -10.63666 -H2 19.25444 13.61882 -11.75464 -OH2 23.47357 12.67133 -12.19180 -H1 23.12862 13.13585 -12.97081 -H2 23.87597 13.40580 -11.68842 -OH2 16.07061 12.05761 -13.29946 -H1 16.09767 11.49096 -12.49485 -H2 16.89144 11.72804 -13.73112 -OH2 18.18410 10.86254 -14.45071 -H1 18.05272 9.92424 -14.17670 -H2 19.07960 11.02597 -14.07526 -OH2 20.73323 11.05418 -13.46358 -H1 20.84357 10.11037 -13.69532 -H2 21.15832 11.03726 -12.57683 -OH2 16.57922 -4.52088 -16.98416 -H1 15.64872 -4.73168 -17.22630 -H2 16.98055 -5.41376 -17.06137 -OH2 15.17771 -4.59873 -20.96282 -H1 15.86144 -3.98961 -21.31733 -H2 14.81445 -4.04616 -20.23278 -OH2 21.18479 -4.75560 -16.84837 -H1 22.10759 -4.53950 -16.99843 -H2 21.19647 -4.84026 -15.86867 -OH2 15.47048 11.61654 -20.20505 -H1 14.71451 11.55796 -20.81891 -H2 15.53619 12.58734 -20.13038 -OH2 17.01172 -2.84560 -22.06397 -H1 17.29774 -3.26606 -22.89887 -H2 17.85532 -2.48990 -21.71418 -OH2 21.92959 -2.55793 -20.08040 -H1 21.83717 -3.09777 -19.28382 -H2 22.30984 -1.74022 -19.69330 -OH2 16.50770 -3.86279 -7.41421 -H1 15.93301 -4.60009 -7.11626 -H2 17.33156 -4.09456 -6.93676 -OH2 18.52214 -4.53464 -5.60731 -H1 19.40128 -4.86332 -5.85491 -H2 18.13010 -5.33402 -5.19318 -OH2 16.75147 12.49430 -23.13142 -H1 16.54932 12.38542 -22.19053 -H2 17.36390 11.76479 -23.30570 -OH2 -12.19919 23.81325 -17.24237 -H1 -12.75554 24.62009 -17.25284 -H2 -12.71651 23.28138 -17.88276 -OH2 -12.63750 22.79572 -13.51083 -H1 -12.82063 22.57478 -12.57057 -H2 -13.21703 22.13823 -13.93327 -OH2 -20.93062 22.43243 -12.08276 -H1 -20.91211 21.61600 -11.54820 -H2 -20.15828 22.88973 -11.72671 -OH2 -23.02587 20.71272 -17.89881 -H1 -23.31062 21.50996 -17.43245 -H2 -23.82944 20.41243 -18.33809 -OH2 -22.08710 22.53711 -15.56813 -H1 -22.13275 21.60562 -15.26446 -H2 -21.19782 22.54441 -15.95299 -OH2 -5.89468 16.87639 -12.04665 -H1 -5.68682 17.54694 -11.36050 -H2 -5.39252 17.21905 -12.80531 -OH2 -11.54481 19.74402 -12.89047 -H1 -11.28760 18.81576 -12.73950 -H2 -11.75279 19.72120 -13.84335 -OH2 -18.08351 17.81214 -15.52630 -H1 -18.03672 18.67360 -15.99080 -H2 -18.62300 17.29605 -16.16004 -OH2 -10.36615 18.03808 -17.23280 -H1 -9.87295 17.71571 -16.44093 -H2 -9.64481 18.46110 -17.73261 -OH2 -21.86335 19.93913 -14.85086 -H1 -21.13282 19.49365 -14.37437 -H2 -21.65457 19.66210 -15.76594 -OH2 -16.79889 21.74694 -15.16114 -H1 -15.97819 21.26427 -14.91801 -H2 -17.20834 21.11259 -15.79211 -OH2 -5.43749 18.45044 -9.80564 -H1 -6.14213 19.11275 -9.96079 -H2 -5.18936 18.64846 -8.87928 -OH2 -19.44438 16.77320 -11.43143 -H1 -19.73464 17.41850 -12.10213 -H2 -20.14159 16.88069 -10.74499 -OH2 -9.14273 17.47218 -14.87010 -H1 -9.73524 17.16353 -14.16573 -H2 -8.55194 18.07414 -14.36584 -OH2 -19.79636 18.59194 -13.52784 -H1 -19.20572 19.17622 -13.00269 -H2 -19.14461 18.23129 -14.17241 -OH2 -8.45193 15.85051 -11.35703 -H1 -9.13131 16.42502 -11.74005 -H2 -7.63089 16.20753 -11.75756 -OH2 -15.83053 13.83009 -13.98847 -H1 -16.15587 12.90743 -13.97211 -H2 -16.61848 14.29923 -13.63341 -OH2 -13.48866 22.71722 -19.40606 -H1 -14.27242 23.11526 -19.80891 -H2 -12.85002 22.72808 -20.14324 -OH2 -13.36646 21.39140 -22.41512 -H1 -12.59982 21.55781 -21.83603 -H2 -12.94993 21.04750 -23.21277 -OH2 -6.62383 22.84539 -11.14186 -H1 -7.28315 22.96593 -11.84956 -H2 -5.79148 22.86821 -11.66748 -OH2 -9.98796 22.80690 -18.55114 -H1 -10.62621 23.04648 -17.84593 -H2 -9.26377 22.39033 -18.03067 -OH2 -10.03270 21.08462 -9.27469 -H1 -10.07601 21.76391 -8.56065 -H2 -10.43344 21.57585 -10.01210 -OH2 -19.15958 22.98427 -16.51230 -H1 -18.88120 22.86117 -17.44366 -H2 -18.31919 22.80291 -16.05564 -OH2 -17.88689 22.44769 -12.77439 -H1 -17.51269 22.22827 -13.65680 -H2 -17.95404 23.42362 -12.82648 -OH2 -11.19421 22.23515 -20.92551 -H1 -10.70652 22.53516 -20.12496 -H2 -10.60414 22.56962 -21.64439 -OH2 -19.88736 23.09215 -9.18506 -H1 -19.97706 23.97060 -8.78647 -H2 -20.83850 22.83657 -9.22709 -OH2 -7.22515 13.89846 -21.01746 -H1 -8.12694 14.16461 -20.74645 -H2 -6.86703 14.73932 -21.36533 -OH2 -19.23215 22.82842 -19.32856 -H1 -19.60150 23.56179 -19.83520 -H2 -19.84335 22.10550 -19.51709 -OH2 -8.02640 20.02938 -7.43661 -H1 -8.82825 20.22719 -7.94134 -H2 -8.02002 19.05179 -7.44652 -OH2 -18.27023 14.86950 -13.05244 -H1 -19.07856 14.78919 -13.60599 -H2 -18.56568 15.58715 -12.45385 -OH2 -13.49999 14.53128 -9.69936 -H1 -13.02505 14.05867 -8.98213 -H2 -14.43768 14.42325 -9.44388 -OH2 -10.56752 18.38535 -9.06907 -H1 -11.20536 18.32333 -8.32183 -H2 -10.52598 19.35219 -9.22040 -OH2 -9.42947 22.91549 -22.87139 -H1 -8.98093 23.01366 -23.73324 -H2 -8.77460 23.40409 -22.33060 -OH2 -13.76631 17.35677 -22.48087 -H1 -14.30585 17.12959 -21.70371 -H2 -14.32087 17.00032 -23.19083 -OH2 -18.14361 19.94749 -11.79373 -H1 -18.88340 20.03664 -11.15340 -H2 -18.04005 20.88253 -12.08688 -OH2 -18.10545 20.11894 -16.96033 -H1 -19.08140 20.04768 -17.06987 -H2 -17.83136 19.81091 -17.85264 -OH2 -12.73586 20.34775 -18.17262 -H1 -13.01973 21.17237 -18.61953 -H2 -12.02030 20.03143 -18.76168 -OH2 -13.57133 20.63328 -6.97272 -H1 -14.06662 19.87578 -6.59088 -H2 -12.70552 20.52039 -6.54137 -OH2 -11.98720 19.72147 -15.60091 -H1 -12.36011 20.15504 -16.39821 -H2 -11.46025 19.03384 -16.05545 -OH2 -20.44811 20.16146 -10.35772 -H1 -20.51179 20.59853 -9.49827 -H2 -21.00546 19.37844 -10.22383 -OH2 -16.68742 17.01973 -23.51589 -H1 -17.23722 17.12023 -22.71922 -H2 -17.28566 17.37064 -24.20581 -OH2 -23.11528 17.62825 -16.63645 -H1 -22.86448 17.48789 -15.69433 -H2 -22.78384 16.81147 -17.02798 -OH2 -22.27136 18.29218 -20.31366 -H1 -21.65134 18.76422 -20.90136 -H2 -23.01412 18.14528 -20.92409 -OH2 -12.91716 21.43716 -11.16933 -H1 -12.35316 20.88754 -11.76125 -H2 -13.20228 20.74988 -10.53480 -OH2 -15.28793 17.46147 -16.12131 -H1 -16.17729 17.51566 -15.71634 -H2 -14.76437 17.04940 -15.40459 -OH2 -20.66116 19.35631 -17.36771 -H1 -21.48460 19.63992 -17.81868 -H2 -20.58197 18.42184 -17.63602 -OH2 -17.48132 19.13481 -19.40558 -H1 -16.50837 19.18161 -19.30699 -H2 -17.65682 19.66776 -20.21502 -OH2 -11.18106 16.97086 -12.88141 -H1 -11.64811 16.94007 -12.01243 -H2 -11.87964 16.62021 -13.45692 -OH2 -18.22949 20.24831 -21.75210 -H1 -18.96813 20.18486 -22.37206 -H2 -17.52790 20.68897 -22.27390 -OH2 -14.48313 20.52003 -14.16534 -H1 -13.77908 19.98659 -14.56799 -H2 -14.76700 19.95216 -13.41737 -OH2 -19.67257 16.58830 -17.52877 -H1 -20.18745 15.78846 -17.28392 -H2 -19.16225 16.25595 -18.27689 -OH2 -15.54711 19.06896 -11.87012 -H1 -16.44286 19.45421 -11.76506 -H2 -15.09889 19.33312 -11.04293 -OH2 -11.02197 17.52072 -21.71569 -H1 -11.92853 17.51096 -22.08570 -H2 -10.97951 18.38576 -21.26806 -OH2 -10.70313 19.64103 -19.98271 -H1 -9.80159 19.51178 -19.62440 -H2 -10.66091 20.54054 -20.35521 -OH2 -22.50184 22.33996 -8.98796 -H1 -22.52011 22.15779 -8.02375 -H2 -23.35703 22.00386 -9.28732 -OH2 -15.91621 22.17163 -6.71924 -H1 -16.52690 21.85434 -7.40946 -H2 -15.07218 21.75881 -6.99275 -OH2 -6.09588 20.02007 -20.38841 -H1 -6.61233 19.86914 -21.21541 -H2 -5.85937 20.96074 -20.55662 -OH2 -9.93052 22.78344 -12.38148 -H1 -10.81870 22.81068 -12.77145 -H2 -9.36821 22.89974 -13.16210 -OH2 -21.82276 22.42911 -22.47959 -H1 -21.08147 23.03174 -22.34662 -H2 -22.48575 22.92906 -21.97093 -OH2 -21.24110 17.19656 -9.35438 -H1 -21.90200 17.65944 -8.79576 -H2 -21.16932 16.35849 -8.85690 -OH2 -12.47474 16.98536 -10.49600 -H1 -11.77605 17.26403 -9.87317 -H2 -12.79936 16.14398 -10.11051 -OH2 -11.73331 16.44306 -19.09421 -H1 -11.55193 16.89095 -19.94273 -H2 -11.28133 17.03711 -18.45553 -OH2 -14.88906 18.68912 -18.55785 -H1 -14.11650 19.27033 -18.39197 -H2 -15.05232 18.34758 -17.64922 -OH2 -13.92191 19.48402 -9.56884 -H1 -13.79649 19.78209 -8.64597 -H2 -13.54826 18.58544 -9.55024 -OH2 -14.05573 15.42653 -17.96413 -H1 -14.18235 16.04963 -17.22423 -H2 -13.18818 15.73863 -18.31380 -OH2 -18.08333 16.90161 -20.96376 -H1 -18.19369 17.70743 -20.42267 -H2 -17.17051 16.66311 -20.70295 -OH2 -8.12474 17.39601 -8.44465 -H1 -9.05492 17.58854 -8.68646 -H2 -7.73676 17.20519 -9.30553 -OH2 -9.36491 20.98420 -14.83135 -H1 -10.29390 20.74304 -14.72406 -H2 -8.93245 20.41683 -14.16086 -OH2 -21.42971 19.74264 -22.54128 -H1 -21.54675 20.71934 -22.49110 -H2 -22.27454 19.48355 -22.92259 -OH2 -20.72231 14.63263 -14.23098 -H1 -20.84761 14.50077 -15.19250 -H2 -21.10356 13.79879 -13.87170 -OH2 -21.93818 21.90607 -6.36571 -H1 -21.16830 21.33135 -6.29144 -H2 -22.06130 22.18434 -5.43547 -OH2 -17.23630 23.55871 -21.30094 -H1 -17.61476 23.18502 -20.49120 -H2 -16.86024 22.77948 -21.75049 -OH2 -17.73704 21.28510 -8.78095 -H1 -18.44166 21.93854 -8.97328 -H2 -17.04469 21.53339 -9.43741 -OH2 -16.07985 21.57162 -22.82909 -H1 -16.11429 21.41334 -23.79167 -H2 -15.11021 21.50377 -22.66498 -OH2 -12.26056 23.81965 -5.51786 -H1 -11.56957 23.17251 -5.71975 -H2 -12.90567 23.26685 -5.05212 -OH2 -17.29705 18.71665 -7.88506 -H1 -17.21798 18.09357 -8.63558 -H2 -17.43215 19.57484 -8.34334 -OH2 -16.98174 17.03290 -10.19502 -H1 -16.44309 17.49380 -10.86154 -H2 -17.85627 16.98963 -10.63755 -OH2 -15.61028 22.12485 -10.22904 -H1 -14.71006 21.94305 -10.54611 -H2 -15.65584 23.09702 -10.27280 -OH2 -11.20337 20.09457 -5.24715 -H1 -11.06355 19.13671 -5.29865 -H2 -10.29115 20.41015 -5.12718 -OH2 -9.91123 23.00273 -7.31548 -H1 -10.20219 23.91837 -7.26062 -H2 -8.94077 23.09441 -7.17348 -OH2 -18.96610 19.36055 -5.70958 -H1 -19.74788 18.78171 -5.83108 -H2 -18.47053 19.20095 -6.54053 -OH2 -16.34088 14.31817 -9.68159 -H1 -16.58138 15.25181 -9.85586 -H2 -17.06997 13.83953 -10.12585 -OH2 -15.04324 18.44443 -6.29301 -H1 -15.48463 18.13443 -5.47846 -H2 -15.82250 18.48919 -6.88775 -OH2 -12.48403 17.86665 -7.25085 -H1 -13.38201 17.89082 -6.86232 -H2 -12.00352 17.31943 -6.58774 -OH2 -11.01140 16.57255 -5.36779 -H1 -10.85556 15.60916 -5.45856 -H2 -11.08167 16.67441 -4.39964 -OH2 -20.99614 17.45974 -5.90115 -H1 -20.96998 16.65955 -6.46163 -H2 -20.90334 17.05479 -5.01316 -OH2 -16.20601 13.68318 -7.01959 -H1 -15.62652 12.90252 -7.12085 -H2 -16.32327 13.93104 -7.95970 -OH2 -15.67303 15.29884 -4.89586 -H1 -15.81292 14.77195 -5.71423 -H2 -16.30541 16.03751 -5.01999 -OH2 -5.53028 22.72211 -17.55039 -H1 -6.41471 22.36631 -17.31299 -H2 -5.04884 22.70294 -16.70056 -OH2 -5.48940 22.61185 -21.10158 -H1 -6.30083 23.09657 -21.37380 -H2 -5.10681 23.24644 -20.48023 -OH2 -7.25928 19.93881 -22.83096 -H1 -6.96785 20.32348 -23.66542 -H2 -7.55163 19.04357 -23.10748 -OH2 -8.02372 21.51439 -17.11003 -H1 -8.00564 20.57100 -17.33376 -H2 -8.43232 21.48013 -16.21055 -OH2 -23.47658 22.89226 -12.98688 -H1 -23.20522 22.97280 -13.91683 -H2 -22.60296 22.89765 -12.53618 -OH2 -7.27182 23.41815 -6.93903 -H1 -6.64475 22.66551 -6.91965 -H2 -7.00784 23.87623 -7.75948 -OH2 -5.63494 21.20940 -7.10010 -H1 -6.52056 20.79166 -7.22176 -H2 -5.09883 20.39637 -6.99533 -OH2 -8.09270 17.37298 -23.21973 -H1 -7.35277 16.82772 -22.87130 -H2 -8.81321 17.18104 -22.59650 -OH2 -8.18359 18.98139 -18.80691 -H1 -7.89436 18.04013 -18.75719 -H2 -7.41402 19.37055 -19.27075 -OH2 -7.85714 19.24580 -13.22886 -H1 -6.89824 19.41264 -13.38776 -H2 -7.89093 19.49492 -12.28693 -OH2 -7.55331 20.26960 -10.57262 -H1 -8.40249 20.46326 -10.13767 -H2 -7.18456 21.17108 -10.66412 -OH2 -22.96767 18.37671 -7.55432 -H1 -22.32610 18.13703 -6.85271 -H2 -23.81362 18.34051 -7.05143 -OH2 -5.55067 14.16646 -5.34931 -H1 -4.83125 13.66392 -5.76700 -H2 -5.38408 15.07441 -5.66863 -OH2 -7.57816 16.27421 -18.71371 -H1 -7.43019 15.84051 -17.84608 -H2 -8.26760 15.68101 -19.08381 -OH2 -22.10563 17.00255 -14.18669 -H1 -21.69406 16.12717 -14.04259 -H2 -21.47090 17.58430 -13.74210 -OH2 -23.52182 20.22142 -12.53776 -H1 -22.81813 20.06681 -13.19176 -H2 -23.61223 21.19150 -12.57795 -OH2 -5.85280 16.30804 -7.05458 -H1 -6.66967 16.77382 -6.78476 -H2 -6.18885 15.76840 -7.79300 -OH2 -5.89503 16.10733 -22.14021 -H1 -5.20101 15.64738 -22.62978 -H2 -5.36536 16.81591 -21.71518 -OH2 -23.05140 16.05548 -19.07512 -H1 -23.90477 16.47339 -18.89962 -H2 -22.54537 16.84578 -19.38712 -OH2 -23.71440 14.79279 -10.62989 -H1 -24.62211 14.67556 -10.27191 -H2 -23.66503 15.75037 -10.73237 -OH2 -6.83537 14.34116 -8.99704 -H1 -7.58641 14.46361 -9.60137 -H2 -6.56569 13.41731 -9.20255 -OH2 -13.56851 15.78177 -14.71484 -H1 -14.09582 15.01654 -14.42889 -H2 -12.74343 15.36056 -15.03714 -OH2 -8.49256 13.92556 -14.67422 -H1 -7.86358 14.50208 -15.16328 -H2 -9.32519 14.41939 -14.77450 -OH2 -6.71661 15.05470 -16.40502 -H1 -5.99285 14.43956 -16.64661 -H2 -6.19575 15.87465 -16.23748 -OH2 -21.08809 14.28452 -16.96491 -H1 -21.96786 14.07554 -17.30134 -H2 -20.65386 13.40148 -17.03189 -OH2 -22.42918 14.29301 -21.07593 -H1 -21.79975 14.79417 -21.63652 -H2 -22.68488 15.00946 -20.46500 -OH2 -16.41234 14.09218 -16.92067 -H1 -15.63863 14.55468 -17.28309 -H2 -16.23714 14.12016 -15.96674 -OH2 -11.19619 14.53967 -15.48359 -H1 -10.85291 14.26305 -16.34215 -H2 -11.45938 13.67201 -15.09390 -OH2 -9.58675 14.62704 -19.64441 -H1 -10.40352 15.15081 -19.54389 -H2 -9.94076 13.72198 -19.50325 -OH2 -20.55051 16.08230 -22.09997 -H1 -20.19975 15.58478 -22.86435 -H2 -19.73134 16.36805 -21.64844 -OH2 -15.42430 16.54279 -20.17695 -H1 -15.03764 15.96508 -19.49249 -H2 -15.28314 17.40494 -19.72793 -OH2 -21.10270 15.05253 -7.46951 -H1 -21.69405 14.34720 -7.11468 -H2 -20.27559 14.81197 -7.00019 -OH2 -19.06791 14.31400 -5.72666 -H1 -18.18961 13.97435 -5.97081 -H2 -19.45441 13.54531 -5.25582 -OH2 -10.57005 13.84411 -5.58426 -H1 -10.63201 13.35280 -4.73620 -H2 -9.62663 13.70362 -5.81968 -OH2 6.67964 23.84867 -17.27012 -H1 6.12682 24.65674 -17.29906 -H2 6.15498 23.29772 -17.88862 -OH2 6.23985 22.81219 -13.50815 -H1 6.04084 22.46777 -12.60967 -H2 5.71471 22.17440 -14.02297 -OH2 -1.90504 22.45692 -12.01460 -H1 -1.89749 21.60131 -11.54456 -H2 -1.35684 22.98056 -11.41317 -OH2 -4.14485 20.39815 -18.38564 -H1 -4.52988 21.23880 -18.07438 -H2 -4.83871 20.10551 -18.99843 -OH2 -3.59524 22.55291 -15.51952 -H1 -3.43925 21.62914 -15.21228 -H2 -2.73406 22.74905 -15.90776 -OH2 0.64123 17.80332 -15.47724 -H1 0.78467 18.64874 -15.95181 -H2 0.16515 17.29061 -16.16036 -OH2 8.48713 17.93062 -17.28385 -H1 8.94562 17.58618 -16.48227 -H2 9.21281 18.42302 -17.70101 -OH2 -2.93165 20.03731 -14.79200 -H1 -2.24940 19.62868 -14.22119 -H2 -2.63402 19.71831 -15.67006 -OH2 2.11293 21.70037 -15.16542 -H1 2.93778 21.22524 -14.91597 -H2 1.69962 21.04903 -15.77357 -OH2 -0.64219 16.77023 -11.42363 -H1 -0.88276 17.40321 -12.12760 -H2 -1.35451 16.95386 -10.77317 -OH2 9.90516 17.38241 -15.02015 -H1 9.18982 17.35797 -14.34517 -H2 10.51259 18.00165 -14.57629 -OH2 -1.01222 18.57284 -13.47921 -H1 -0.40355 19.15522 -12.96785 -H2 -0.37853 18.22530 -14.15134 -OH2 10.50907 16.38879 -11.48907 -H1 9.79600 16.95915 -11.13460 -H2 10.06616 16.24991 -12.34476 -OH2 2.94894 13.83297 -14.08162 -H1 2.63299 12.91351 -13.98693 -H2 2.19406 14.32313 -13.69127 -OH2 5.37827 22.73493 -19.41843 -H1 4.58346 23.08130 -19.84281 -H2 6.01246 22.71483 -20.15986 -OH2 5.45331 21.49808 -22.34760 -H1 6.29337 21.58594 -21.85999 -H2 5.71049 20.98992 -23.12677 -OH2 12.31707 22.82015 -11.02858 -H1 11.60855 22.88270 -11.69464 -H2 13.11207 22.87108 -11.60693 -OH2 8.90256 22.80978 -18.52388 -H1 8.24020 23.06172 -17.84561 -H2 9.59652 22.38427 -17.97202 -OH2 8.90075 21.33239 -9.46997 -H1 8.80262 21.93345 -8.70476 -H2 8.58024 21.87486 -10.20843 -OH2 -0.22018 23.04292 -16.46620 -H1 0.00474 22.88029 -17.40378 -H2 0.60306 22.76257 -16.02942 -OH2 1.11152 22.45657 -12.75296 -H1 1.44655 22.22799 -13.64678 -H2 0.89775 23.40728 -12.84911 -OH2 7.69887 22.21553 -20.89839 -H1 8.18641 22.52809 -20.10283 -H2 8.26943 22.57089 -21.62384 -OH2 -1.05690 23.04063 -9.20475 -H1 -1.08576 23.89019 -8.73986 -H2 -2.00548 22.78869 -9.12675 -OH2 11.61524 13.89484 -21.01476 -H1 10.71125 14.15314 -20.74259 -H2 11.95663 14.73414 -21.38260 -OH2 -0.49158 22.86785 -19.29096 -H1 -0.68983 23.50480 -19.99047 -H2 -0.92309 22.06691 -19.61228 -OH2 10.82662 19.98591 -7.15641 -H1 10.01051 20.14889 -7.65705 -H2 10.95602 19.04211 -7.36905 -OH2 0.50841 14.85638 -13.01135 -H1 -0.27347 14.83606 -13.60200 -H2 0.22512 15.57189 -12.40239 -OH2 5.32480 14.19827 -9.81706 -H1 5.87987 13.96803 -9.04583 -H2 4.46142 14.38824 -9.41803 -OH2 8.56574 18.61390 -8.57873 -H1 7.73162 18.30282 -8.16588 -H2 8.24713 19.29326 -9.19670 -OH2 9.36620 22.94527 -22.88496 -H1 9.79778 22.83801 -23.75035 -H2 10.06493 23.47297 -22.44386 -OH2 5.16698 17.37232 -22.48621 -H1 4.54626 17.14718 -21.77410 -H2 4.75460 16.92549 -23.24557 -OH2 0.63909 19.97107 -11.81321 -H1 -0.07910 20.06911 -11.15104 -H2 0.78090 20.90717 -12.08673 -OH2 0.70425 20.10086 -16.94116 -H1 -0.26899 20.01478 -17.03211 -H2 0.98157 19.79479 -17.83304 -OH2 6.11182 20.30639 -18.28554 -H1 5.83324 21.14530 -18.70743 -H2 6.81387 19.99042 -18.89058 -OH2 5.25687 20.67674 -6.94070 -H1 4.73584 19.91710 -6.59397 -H2 6.11367 20.50970 -6.50033 -OH2 6.85130 19.94386 -15.63110 -H1 6.54547 20.17060 -16.53272 -H2 7.23531 19.06639 -15.78853 -OH2 -1.62466 20.15048 -10.30118 -H1 -1.62812 20.59163 -9.44116 -H2 -2.03713 19.29028 -10.08282 -OH2 2.17768 17.12842 -23.50757 -H1 1.61247 17.19024 -22.71812 -H2 1.56354 17.40697 -24.21584 -OH2 -4.97894 17.11156 -16.30779 -H1 -4.43869 17.21055 -15.49637 -H2 -4.32070 16.90865 -16.98379 -OH2 -4.26426 18.02001 -20.98176 -H1 -3.49247 18.48567 -21.36801 -H2 -4.82583 18.78392 -20.74563 -OH2 5.99642 21.19073 -11.31395 -H1 6.70964 20.67546 -11.72425 -H2 5.68848 20.53983 -10.64869 -OH2 3.39880 17.76499 -16.14963 -H1 2.58031 17.65449 -15.63472 -H2 3.98752 17.10689 -15.72707 -OH2 -1.89226 19.27593 -17.24073 -H1 -2.67318 19.54836 -17.77471 -H2 -1.68000 18.38732 -17.58813 -OH2 1.32901 19.14205 -19.39587 -H1 2.30412 19.14613 -19.27760 -H2 1.19892 19.67204 -20.21512 -OH2 0.66132 20.31069 -21.73458 -H1 -0.06147 20.23316 -22.36836 -H2 1.36974 20.74364 -22.25487 -OH2 4.48666 20.52952 -14.19470 -H1 5.28255 20.12947 -14.60300 -H2 4.29116 19.89135 -13.48574 -OH2 -0.82758 16.61437 -17.57758 -H1 -1.38866 15.83808 -17.34698 -H2 -0.26079 16.22777 -18.25521 -OH2 3.21369 18.95339 -11.73363 -H1 2.37916 19.46288 -11.69737 -H2 3.72973 19.30344 -10.98591 -OH2 7.92267 17.57795 -21.84146 -H1 6.99362 17.53436 -22.14928 -H2 7.93344 18.39909 -21.31308 -OH2 8.17836 19.61559 -20.02340 -H1 9.05141 19.49899 -19.59757 -H2 8.22216 20.53112 -20.35754 -OH2 -3.75446 22.44365 -8.91810 -H1 -3.97058 22.17938 -8.00607 -H2 -4.62402 22.40878 -9.32976 -OH2 2.92852 22.21670 -6.73813 -H1 2.31290 21.86788 -7.40633 -H2 3.76818 21.78212 -6.99168 -OH2 12.79267 20.00788 -20.39486 -H1 12.28791 19.85057 -21.22862 -H2 13.01285 20.95330 -20.56083 -OH2 8.85604 22.70539 -12.34898 -H1 7.97888 22.80636 -12.75494 -H2 9.42603 22.71980 -13.13328 -OH2 -3.04374 22.55699 -22.34131 -H1 -2.89948 23.37912 -21.82283 -H2 -3.97334 22.39688 -22.08373 -OH2 -2.63752 17.55235 -9.68454 -H1 -3.59753 17.69611 -9.77973 -H2 -2.60068 17.00203 -8.88701 -OH2 7.14055 16.41455 -19.11346 -H1 7.28461 16.93323 -19.92201 -H2 7.57685 16.98488 -18.43641 -OH2 3.91761 18.72472 -18.62606 -H1 4.71590 19.27392 -18.47046 -H2 3.73136 18.43532 -17.69888 -OH2 5.02122 19.46050 -9.42765 -H1 5.10275 19.97069 -8.59637 -H2 5.31272 18.58446 -9.12668 -OH2 4.90094 15.29786 -17.95942 -H1 5.00634 15.54269 -17.00996 -H2 5.71664 15.70459 -18.33350 -OH2 0.78922 16.90777 -20.98260 -H1 0.65879 17.69630 -20.41947 -H2 1.69985 16.67157 -20.71206 -OH2 10.97464 17.47958 -8.52523 -H1 10.03788 17.79377 -8.54270 -H2 11.03480 17.05850 -9.39094 -OH2 9.33987 20.82560 -14.75633 -H1 8.39044 20.62702 -14.88287 -H2 9.58270 20.13859 -14.11305 -OH2 -2.72176 19.81859 -22.46470 -H1 -2.64396 20.79134 -22.36098 -H2 -3.22424 19.78231 -23.29241 -OH2 -1.95079 14.69710 -14.26912 -H1 -2.04764 14.60231 -15.23983 -H2 -2.32519 13.85011 -13.94930 -OH2 -2.60250 22.38395 -6.04567 -H1 -2.56402 21.41782 -6.01176 -H2 -2.80952 22.56310 -5.10557 -OH2 1.58303 23.56937 -21.28373 -H1 1.35010 23.16068 -20.44106 -H2 1.96782 22.82851 -21.78917 -OH2 1.10070 21.24383 -8.81790 -H1 0.39667 21.89767 -9.00844 -H2 1.81150 21.51355 -9.44416 -OH2 2.77193 21.63946 -22.85116 -H1 2.79380 21.38679 -23.79153 -H2 3.73154 21.58633 -22.62938 -OH2 6.69035 23.86321 -5.46171 -H1 7.22684 23.14389 -5.82368 -H2 5.98327 23.36844 -5.01970 -OH2 1.56338 18.68791 -7.90994 -H1 1.65995 18.07169 -8.66373 -H2 1.40995 19.54622 -8.36199 -OH2 1.84464 17.00111 -10.21368 -H1 2.40009 17.50272 -10.84560 -H2 0.98193 16.98396 -10.67639 -OH2 3.29037 22.09987 -10.18174 -H1 4.14941 21.92198 -10.59453 -H2 3.21596 23.06914 -10.25312 -OH2 7.48812 20.08994 -5.32565 -H1 7.64660 19.13159 -5.31506 -H2 8.39041 20.43515 -5.37767 -OH2 8.96455 23.04198 -7.19442 -H1 8.69213 23.96526 -7.23054 -H2 9.94313 23.11644 -7.11139 -OH2 -0.03064 19.34829 -5.68236 -H1 -0.90934 18.94625 -5.83704 -H2 0.39962 19.22695 -6.55190 -OH2 2.40863 14.33510 -9.58126 -H1 2.23576 15.27021 -9.82085 -H2 1.72407 13.86286 -10.09287 -OH2 3.78876 18.50010 -6.27020 -H1 3.39629 18.12852 -5.46044 -H2 3.00166 18.50520 -6.85658 -OH2 6.33399 17.78239 -7.23132 -H1 5.45585 17.80839 -6.80175 -H2 6.84804 17.22562 -6.61075 -OH2 8.12763 16.64354 -5.36922 -H1 8.09136 15.66287 -5.44006 -H2 7.89195 16.77893 -4.42792 -OH2 -2.11145 17.43696 -6.18009 -H1 -2.11052 16.54515 -6.57169 -H2 -2.31107 17.24699 -5.24527 -OH2 2.46139 13.65298 -6.97993 -H1 3.10940 12.91947 -6.98397 -H2 2.45407 13.89523 -7.93240 -OH2 3.45660 15.49617 -5.18782 -H1 3.17532 14.89841 -5.90870 -H2 2.70748 16.12988 -5.14126 -OH2 13.26918 22.66998 -17.55121 -H1 12.38093 22.34023 -17.28944 -H2 13.74652 22.70461 -16.70151 -OH2 13.36677 22.61034 -21.09453 -H1 12.55456 23.07738 -21.39449 -H2 13.70722 23.25073 -20.45564 -OH2 11.66281 19.91990 -22.84130 -H1 11.85878 20.32899 -23.69173 -H2 11.33774 19.03186 -23.10608 -OH2 10.78667 21.46857 -17.00199 -H1 10.77006 20.54320 -17.29446 -H2 10.35810 21.39340 -16.11617 -OH2 -4.49601 22.56792 -12.82287 -H1 -4.37256 22.82179 -13.75495 -H2 -3.56332 22.57857 -12.50199 -OH2 11.64815 23.37817 -6.93802 -H1 12.26751 22.62624 -7.00623 -H2 11.86208 23.88978 -7.74421 -OH2 13.29552 21.11997 -7.21653 -H1 12.39377 20.72678 -7.22803 -H2 13.83118 20.30174 -7.21876 -OH2 10.71573 17.39442 -23.20184 -H1 11.42240 16.82162 -22.83239 -H2 9.95818 17.21841 -22.61462 -OH2 10.68554 19.00872 -18.76454 -H1 10.94657 18.05913 -18.73898 -H2 11.44914 19.38377 -19.24723 -OH2 11.23809 19.11959 -13.35718 -H1 11.99974 19.73056 -13.42160 -H2 10.86052 19.41499 -12.49891 -OH2 11.12271 20.25224 -10.82005 -H1 10.29708 20.44458 -10.33273 -H2 11.63096 21.06115 -10.64162 -OH2 -4.45798 18.67760 -7.21857 -H1 -3.61809 18.53016 -6.73930 -H2 -4.91982 17.83877 -6.99681 -OH2 13.03488 14.23173 -5.56171 -H1 13.91431 14.15642 -5.15334 -H2 13.12557 15.08464 -6.03177 -OH2 11.28554 16.28537 -18.72713 -H1 11.40150 15.84759 -17.85676 -H2 10.58047 15.71463 -19.10462 -OH2 -3.41089 17.04723 -14.02576 -H1 -2.93299 16.19338 -13.99788 -H2 -2.70296 17.65915 -13.76332 -OH2 -5.25261 19.96666 -13.26513 -H1 -4.48831 19.76730 -13.83647 -H2 -5.04763 20.89005 -13.01974 -OH2 13.08495 16.35100 -7.28357 -H1 12.26182 16.85734 -7.46105 -H2 12.91610 15.59244 -7.87821 -OH2 12.93830 16.11208 -22.13070 -H1 13.60096 15.68495 -22.68778 -H2 13.48450 16.81016 -21.71087 -OH2 -4.64637 16.01178 -19.12881 -H1 -5.60307 16.10310 -18.97346 -H2 -4.45304 16.78875 -19.69065 -OH2 -4.67775 14.72543 -10.81019 -H1 -5.32622 14.75011 -10.08697 -H2 -5.03633 15.42677 -11.39170 -OH2 12.04856 14.31584 -8.98053 -H1 11.29903 14.24592 -9.59385 -H2 12.48159 13.45112 -9.13159 -OH2 4.98366 15.74648 -15.22924 -H1 4.60829 15.05189 -14.65997 -H2 5.79341 15.98942 -14.74192 -OH2 10.42668 14.01935 -14.62424 -H1 10.98961 14.56636 -15.21397 -H2 9.53094 14.34646 -14.87248 -OH2 12.17222 15.04917 -16.43145 -H1 12.87681 14.41826 -16.68843 -H2 12.71160 15.85411 -16.26077 -OH2 -2.25823 14.36278 -17.00069 -H1 -3.18715 14.16420 -17.25297 -H2 -1.86567 13.46594 -17.07324 -OH2 -3.60745 14.25032 -20.94784 -H1 -2.91805 14.86571 -21.27897 -H2 -3.99787 14.79458 -20.22643 -OH2 2.47038 14.08817 -16.88524 -H1 3.19801 14.61413 -17.25568 -H2 2.70349 14.06994 -15.93814 -OH2 7.89843 14.49945 -15.52074 -H1 7.79029 14.30385 -16.45381 -H2 7.42984 13.74299 -15.10348 -OH2 9.26925 14.63837 -19.64648 -H1 8.45815 15.17143 -19.53649 -H2 8.90456 13.73850 -19.49358 -OH2 -1.70750 15.99270 -22.01029 -H1 -1.43497 15.59528 -22.85920 -H2 -0.85621 16.30883 -21.64408 -OH2 3.43931 16.50339 -20.14375 -H1 3.82895 15.93189 -19.45647 -H2 3.60680 17.37282 -19.71387 -OH2 -2.18060 14.84633 -7.43172 -H1 -2.80916 14.17160 -7.11688 -H2 -1.37134 14.60169 -6.93466 -OH2 0.09412 14.13426 -5.86039 -H1 0.90258 13.95124 -6.39111 -H2 0.52126 14.20804 -4.98807 -OH2 8.17364 13.90257 -5.49665 -H1 8.09400 13.38656 -4.66109 -H2 9.08382 13.67288 -5.78331 -OH2 16.99425 22.53194 -12.04787 -H1 17.02686 21.69048 -11.55692 -H2 17.39640 23.12636 -11.39905 -OH2 14.68195 20.40722 -18.37997 -H1 14.26624 21.23664 -18.07159 -H2 14.01935 20.11888 -19.03042 -OH2 15.24816 22.56512 -15.53388 -H1 15.41905 21.64721 -15.22527 -H2 16.08635 22.76375 -15.96678 -OH2 19.22168 17.81670 -15.48167 -H1 19.44700 18.64416 -15.95591 -H2 18.78356 17.31427 -16.19829 -OH2 15.91108 20.02888 -14.80748 -H1 16.61156 19.62448 -14.25318 -H2 16.19068 19.72099 -15.69638 -OH2 20.72509 21.54087 -15.27273 -H1 21.54516 21.02349 -15.11550 -H2 20.26147 20.94107 -15.89705 -OH2 18.08839 16.77483 -11.33064 -H1 17.87039 17.46778 -11.98238 -H2 17.39682 16.91663 -10.64941 -OH2 17.74913 18.58274 -13.38972 -H1 18.39044 19.16678 -12.91889 -H2 18.35054 18.22382 -14.08887 -OH2 21.48806 13.62759 -14.16816 -H1 21.20056 12.71002 -13.97537 -H2 20.80739 14.14753 -13.69491 -OH2 18.68894 23.13792 -16.54305 -H1 18.90780 22.89418 -17.46283 -H2 19.45213 22.76922 -16.05535 -OH2 20.21206 22.47827 -12.72958 -H1 20.41055 22.28179 -13.67424 -H2 19.91973 23.41092 -12.78528 -OH2 17.74961 23.01188 -9.19975 -H1 17.73221 23.87978 -8.76573 -H2 16.79654 22.77728 -9.11460 -OH2 18.36372 22.83640 -19.36539 -H1 18.07094 23.52096 -19.98249 -H2 17.85775 22.07054 -19.66186 -OH2 19.27615 14.88998 -12.98810 -H1 18.48924 14.86339 -13.56696 -H2 19.01744 15.61835 -12.38704 -OH2 23.73159 17.73435 -22.22672 -H1 22.91073 17.38024 -21.84574 -H2 23.88715 17.11325 -22.95178 -OH2 19.48486 20.00797 -11.86002 -H1 18.79884 20.14292 -11.17161 -H2 19.68269 20.93224 -12.13542 -OH2 19.42527 20.02439 -17.07422 -H1 18.46038 19.89495 -17.19588 -H2 19.76340 19.70859 -17.94160 -OH2 17.24196 20.21043 -10.28396 -H1 17.09231 20.80972 -9.53838 -H2 16.78388 19.40838 -9.98924 -OH2 20.81668 17.38031 -23.53565 -H1 20.24595 17.30661 -22.75115 -H2 20.14829 17.51601 -24.23600 -OH2 13.94352 17.05437 -16.19219 -H1 14.64304 17.20083 -15.53972 -H2 14.42304 16.87380 -17.01743 -OH2 14.59947 18.00065 -20.98261 -H1 15.36439 18.46575 -21.38308 -H2 14.02649 18.76315 -20.76780 -OH2 21.82346 17.42662 -16.26375 -H1 20.99397 17.29798 -15.77078 -H2 22.41687 17.73272 -15.56142 -OH2 16.85423 19.19925 -17.26612 -H1 16.08742 19.52216 -17.79540 -H2 17.05010 18.32547 -17.65849 -OH2 20.31384 19.10350 -19.44392 -H1 21.28216 19.18426 -19.40980 -H2 20.06883 19.64316 -20.23180 -OH2 19.42346 20.27565 -21.70281 -H1 18.66049 20.18992 -22.28941 -H2 20.07973 20.73967 -22.26278 -OH2 22.99473 19.96250 -14.82720 -H1 23.90043 19.82778 -15.14188 -H2 23.14045 19.86743 -13.86428 -OH2 17.96922 16.58881 -17.63150 -H1 17.39988 15.82151 -17.38937 -H2 18.63268 16.14209 -18.17151 -OH2 21.89442 18.52057 -11.69267 -H1 21.23032 19.22704 -11.77397 -H2 22.62196 18.94479 -11.18859 -OH2 15.10974 22.25015 -9.06438 -H1 14.76326 22.01011 -8.18260 -H2 14.28862 22.47124 -9.52204 -OH2 21.63819 22.08940 -6.83086 -H1 20.91865 21.72479 -7.38137 -H2 22.27412 22.33084 -7.51059 -OH2 15.83376 22.52036 -22.27988 -H1 16.00593 23.34007 -21.76979 -H2 14.88986 22.40746 -22.04609 -OH2 16.18170 17.27850 -9.31781 -H1 15.57025 17.76960 -8.73966 -H2 16.33491 16.47739 -8.76531 -OH2 22.96604 18.39316 -18.49621 -H1 23.81458 18.43166 -18.00445 -H2 22.39788 18.13283 -17.72990 -OH2 23.41476 19.48483 -9.52103 -H1 22.71349 19.93034 -9.04041 -H2 24.02092 19.20274 -8.81151 -OH2 19.45660 16.98320 -21.08026 -H1 19.37072 17.75080 -20.48444 -H2 20.32997 16.65066 -20.79413 -OH2 16.14925 19.80826 -22.45554 -H1 16.20098 20.78411 -22.34894 -H2 15.64088 19.76650 -23.27901 -OH2 16.78746 14.68067 -14.23078 -H1 16.76014 14.56923 -15.20525 -H2 16.48524 13.80457 -13.91939 -OH2 16.25855 22.53237 -6.18004 -H1 16.64960 21.65465 -6.21538 -H2 16.01310 22.61686 -5.23686 -OH2 20.39400 23.63547 -21.34549 -H1 20.11894 23.25707 -20.50055 -H2 20.81241 22.88232 -21.79699 -OH2 19.97892 21.30920 -8.89630 -H1 19.25964 21.95757 -9.05159 -H2 20.71320 21.67065 -9.43577 -OH2 21.43338 21.59102 -23.02402 -H1 21.12646 21.70473 -23.94657 -H2 22.20956 21.02623 -23.19434 -OH2 20.33954 18.77220 -7.88279 -H1 20.40416 18.06342 -8.55899 -H2 20.16920 19.56868 -8.42858 -OH2 20.51558 16.92294 -10.01531 -H1 21.07551 17.39953 -10.67215 -H2 19.66036 16.88512 -10.48931 -OH2 22.36540 22.22647 -9.85695 -H1 22.68305 21.96204 -10.73537 -H2 22.15098 23.17451 -10.00131 -OH2 18.70914 19.35563 -5.70828 -H1 17.98024 18.70651 -5.81405 -H2 19.23427 19.19728 -6.52230 -OH2 21.57797 14.37993 -9.86076 -H1 21.16732 15.27173 -9.86183 -H2 20.85768 13.83559 -10.23514 -OH2 22.63450 18.67875 -6.30206 -H1 22.27454 18.35047 -5.46342 -H2 21.82179 18.68679 -6.84645 -OH2 16.82097 17.32813 -5.88235 -H1 16.90917 16.57117 -6.49013 -H2 16.77487 16.85399 -5.03516 -OH2 21.92120 13.84578 -7.16193 -H1 22.11607 12.91227 -7.24002 -H2 21.75520 14.09459 -8.09335 -OH2 22.07793 15.34877 -4.88635 -H1 21.99713 14.82647 -5.71863 -H2 21.38024 16.02276 -5.01835 -OH2 14.38023 22.60092 -12.78847 -H1 14.45129 22.87750 -13.71805 -H2 15.32486 22.62252 -12.51021 -OH2 14.72525 18.61388 -7.21365 -H1 15.47918 18.32658 -6.65944 -H2 14.11017 17.85905 -7.08130 -OH2 15.37990 16.96901 -13.61329 -H1 15.88652 16.14069 -13.77107 -H2 16.11182 17.60564 -13.50835 -OH2 13.79378 19.98489 -13.06816 -H1 14.50711 19.88484 -13.72929 -H2 13.91388 20.93605 -12.84777 -OH2 14.19269 16.12396 -19.01212 -H1 13.21749 16.14709 -18.97990 -H2 14.39195 16.83507 -19.65494 -OH2 16.60383 14.34333 -16.98084 -H1 15.68206 14.13155 -17.25059 -H2 17.01625 13.45707 -17.08119 -OH2 15.20006 14.26403 -20.85430 -H1 15.85616 14.86851 -21.26402 -H2 14.84935 14.83537 -20.13757 -OH2 21.18610 14.08132 -16.86297 -H1 22.09640 14.03539 -17.18124 -H2 21.31582 14.04343 -15.88856 -OH2 17.03753 15.98503 -22.05261 -H1 17.32885 15.57539 -22.89123 -H2 17.87868 16.34516 -21.69947 -OH2 21.98552 16.32555 -20.06712 -H1 21.89392 15.70866 -19.32318 -H2 22.27821 17.13935 -19.60627 -OH2 16.62131 15.10195 -7.65446 -H1 16.01613 14.48441 -7.20347 -H2 17.46623 14.81681 -7.23019 -OH2 18.50143 14.17124 -5.96082 -H1 19.12035 13.45694 -5.74443 -H2 17.79145 14.03372 -5.29700 -OH2 -11.79110 -13.87229 1.76052 -H1 -11.98985 -12.92825 1.58969 -H2 -12.48114 -14.30020 1.22013 -OH2 -13.06006 -14.76122 5.65528 -H1 -12.84087 -15.21326 6.49502 -H2 -13.50260 -15.48380 5.17297 -OH2 -20.88214 -15.22173 6.87306 -H1 -20.94237 -16.06938 7.35056 -H2 -19.94521 -15.01054 6.98464 -OH2 -9.14951 -11.12049 3.60598 -H1 -9.67398 -11.92651 3.71521 -H2 -8.98828 -10.84796 4.53416 -OH2 -19.64370 -10.55795 5.32416 -H1 -19.85830 -11.47104 5.02235 -H2 -18.72927 -10.70293 5.61156 -OH2 -23.05117 -16.91244 0.91278 -H1 -23.61139 -16.25261 1.33827 -H2 -23.70728 -17.53348 0.55573 -OH2 -22.34622 -15.07168 3.39926 -H1 -22.14247 -16.01189 3.57803 -H2 -21.83574 -14.90159 2.60236 -OH2 -12.09340 -7.04781 4.25507 -H1 -11.81001 -7.86536 4.69306 -H2 -12.73016 -6.70897 4.89965 -OH2 -14.70810 -12.27971 5.90762 -H1 -14.32019 -13.08889 5.52556 -H2 -13.95395 -12.00029 6.46530 -OH2 -5.82296 -20.78474 6.65543 -H1 -5.61069 -19.97631 7.14968 -H2 -5.38146 -20.61070 5.80421 -OH2 -11.46879 -17.98375 5.94597 -H1 -11.24845 -18.93310 6.05004 -H2 -11.64753 -17.94925 4.98489 -OH2 -17.99003 -19.86078 3.35281 -H1 -17.94644 -18.99549 2.89412 -H2 -18.47599 -20.37131 2.66911 -OH2 -10.34684 -19.59481 1.54507 -H1 -9.86207 -19.94203 2.33320 -H2 -9.61529 -19.19245 1.04325 -OH2 -21.79144 -17.69749 3.97689 -H1 -21.05412 -18.17422 4.40657 -H2 -21.67712 -18.00606 3.05544 -OH2 -16.77971 -16.00394 3.63691 -H1 -15.94524 -16.43869 3.91175 -H2 -17.15748 -16.66659 3.01684 -OH2 -5.57208 -19.19463 9.02685 -H1 -6.12363 -18.45464 8.70355 -H2 -6.25654 -19.69628 9.50148 -OH2 -19.34726 -20.93327 7.41446 -H1 -19.64116 -20.37302 6.66944 -H2 -20.08505 -20.78700 8.04995 -OH2 -12.20079 -11.29751 0.84423 -H1 -12.40915 -11.29372 -0.10292 -H2 -12.44478 -10.38990 1.10292 -OH2 -16.81506 -13.15372 7.42658 -H1 -17.37424 -12.41484 7.74828 -H2 -16.11050 -12.68455 6.93403 -OH2 -9.11551 -20.19698 3.87220 -H1 -9.43333 -20.89056 4.46505 -H2 -8.60889 -19.62613 4.48647 -OH2 -19.79384 -19.19205 5.29777 -H1 -19.23563 -18.58474 5.83000 -H2 -19.12761 -19.50840 4.64479 -OH2 -18.42461 -11.10935 8.52033 -H1 -18.45003 -10.13527 8.40803 -H2 -19.35390 -11.26615 8.78480 -OH2 -22.54788 -11.66680 -0.82383 -H1 -23.52282 -11.72400 -0.80230 -H2 -22.37449 -10.80130 -0.43136 -OH2 -8.89096 -9.78578 6.05378 -H1 -9.85875 -9.78321 6.23525 -H2 -8.71747 -8.82695 5.93620 -OH2 -8.13944 -21.57602 7.95121 -H1 -8.92759 -21.63358 7.39046 -H2 -7.44562 -21.32944 7.29675 -OH2 -15.82676 -23.30026 4.43777 -H1 -15.88271 -24.26656 4.44853 -H2 -16.62950 -23.04310 4.94195 -OH2 -7.76796 -11.81387 9.57827 -H1 -7.85143 -12.39770 8.79217 -H2 -7.65770 -10.93332 9.16105 -OH2 -13.27330 -14.80831 -0.38456 -H1 -13.94842 -14.16602 -0.68698 -H2 -12.64613 -14.80661 -1.13084 -OH2 -13.15962 -16.06178 -3.85677 -H1 -12.55199 -15.89544 -3.11176 -H2 -12.61998 -16.69118 -4.37887 -OH2 -5.97722 -15.21666 7.83503 -H1 -6.72577 -14.58541 7.75701 -H2 -5.44072 -14.94841 7.05536 -OH2 -9.71799 -14.56570 0.17147 -H1 -10.40004 -14.33629 0.84638 -H2 -9.11599 -15.12143 0.71079 -OH2 -10.05463 -16.53455 9.59475 -H1 -10.14014 -15.80779 10.23993 -H2 -10.73354 -16.27801 8.93589 -OH2 -18.21347 -14.02341 2.31801 -H1 -18.50201 -14.40446 1.46172 -H2 -17.67038 -14.74722 2.69452 -OH2 -16.69932 -10.45299 4.96258 -H1 -16.79948 -10.67602 4.02414 -H2 -16.00349 -11.07860 5.25140 -OH2 -17.95716 -15.27043 6.04807 -H1 -17.48759 -15.38238 5.19333 -H2 -17.50538 -14.49071 6.43326 -OH2 -11.54796 -9.57651 6.48763 -H1 -11.71884 -8.93472 7.20623 -H2 -11.91233 -10.40703 6.86676 -OH2 -16.77209 -10.78905 10.68731 -H1 -17.39992 -10.15708 11.10572 -H2 -17.31465 -11.07026 9.91928 -OH2 -11.10447 -15.34322 -2.06572 -H1 -10.54629 -15.00254 -1.33030 -H2 -10.57959 -15.03491 -2.84620 -OH2 -19.91403 -14.85757 10.12080 -H1 -19.88221 -14.04021 10.65157 -H2 -20.86914 -14.88053 9.89650 -OH2 -12.66180 -8.59349 1.17475 -H1 -12.87161 -8.06833 1.96090 -H2 -13.42799 -8.42314 0.59140 -OH2 -18.69850 -8.99025 11.36726 -H1 -18.80610 -8.71242 10.43739 -H2 -19.63646 -9.13563 11.63810 -OH2 -7.66820 -23.64585 -2.76320 -H1 -8.28979 -23.27292 -2.10422 -H2 -7.10742 -22.86277 -2.96005 -OH2 -19.11250 -14.87095 -0.24736 -H1 -19.66782 -14.23966 -0.75088 -H2 -19.63967 -15.67808 -0.29831 -OH2 -5.82363 -9.41234 -4.10431 -H1 -5.81111 -8.65219 -3.48985 -H2 -4.91741 -9.77222 -3.97362 -OH2 -23.00110 -12.61313 8.71848 -H1 -23.53404 -12.81847 7.93867 -H2 -22.88296 -13.50138 9.10395 -OH2 -23.23041 -9.69615 5.46688 -H1 -22.32969 -10.00216 5.30366 -H2 -23.09575 -9.16103 6.26847 -OH2 -5.14452 -8.91294 11.55063 -H1 -5.31864 -9.87120 11.47031 -H2 -6.04607 -8.59956 11.79396 -OH2 -14.37171 -9.57715 10.04286 -H1 -14.39112 -8.73484 10.54813 -H2 -15.23187 -9.97025 10.31306 -OH2 -13.33371 -5.49250 -0.15346 -H1 -13.76905 -5.58300 -1.01962 -H2 -13.71998 -4.67023 0.19481 -OH2 -20.07783 -7.07781 1.90602 -H1 -19.94496 -7.40870 2.82100 -H2 -20.66086 -7.78130 1.54610 -OH2 -10.85486 -6.51752 -3.04460 -H1 -10.32919 -7.10498 -3.62727 -H2 -10.63952 -6.86964 -2.16706 -OH2 -11.03135 -6.93634 -0.17440 -H1 -11.85666 -6.39589 -0.21752 -H2 -11.43299 -7.72896 0.24505 -OH2 -8.03039 -17.66370 11.67177 -H1 -8.75739 -17.31548 11.13204 -H2 -7.99722 -18.59226 11.37267 -OH2 -20.99291 -11.04688 9.62368 -H1 -20.73827 -11.60539 10.38481 -H2 -21.76183 -11.55338 9.26650 -OH2 -18.22754 -22.84831 5.84170 -H1 -19.05286 -22.84786 5.30398 -H2 -18.49959 -22.17198 6.49914 -OH2 -13.63549 -22.85829 9.43668 -H1 -13.44604 -23.71178 9.83403 -H2 -14.57925 -22.95225 9.19450 -OH2 -10.46236 -19.23643 10.09330 -H1 -11.15301 -19.32714 10.78853 -H2 -10.52147 -18.29216 9.84598 -OH2 -9.58706 -14.66455 -4.18839 -H1 -9.72386 -14.62039 -5.15413 -H2 -8.63200 -14.46667 -4.12802 -OH2 -13.96704 -20.59899 -3.37350 -H1 -14.54553 -20.79609 -2.61207 -H2 -14.33705 -21.22404 -4.03401 -OH2 -18.16153 -17.78208 7.01199 -H1 -18.88566 -17.70255 7.67271 -H2 -18.09127 -16.84933 6.70155 -OH2 -18.08060 -17.61577 1.83449 -H1 -19.05631 -17.71706 1.73447 -H2 -17.81202 -17.90613 0.93289 -OH2 -12.71319 -17.28587 0.71406 -H1 -12.94910 -16.41121 0.33639 -H2 -12.01514 -17.58708 0.09599 -OH2 -13.58556 -17.11043 11.84699 -H1 -14.10553 -17.86626 12.19781 -H2 -12.75363 -17.22133 12.34486 -OH2 -11.74725 -17.86046 3.23769 -H1 -12.20392 -17.42349 2.48811 -H2 -11.33839 -18.59845 2.73935 -OH2 -20.38274 -17.56080 8.56713 -H1 -20.47709 -17.09460 9.40778 -H2 -20.93298 -18.35032 8.70733 -OH2 -17.21870 -20.28329 -4.71572 -H1 -17.59200 -20.39609 -3.81737 -H2 -17.78385 -19.55501 -5.04635 -OH2 -23.03945 -20.06824 2.12500 -H1 -22.82905 -20.30745 3.05399 -H2 -22.86133 -20.90023 1.65985 -OH2 -22.41398 -19.46587 -1.56689 -H1 -21.88589 -18.86753 -2.13356 -H2 -23.13604 -19.67942 -2.18094 -OH2 -12.37343 -16.27903 7.83149 -H1 -12.02826 -16.90178 7.14591 -H2 -13.00283 -16.87019 8.29739 -OH2 -15.19760 -20.12866 2.87755 -H1 -16.12349 -20.15436 3.19722 -H2 -14.72145 -20.55646 3.61715 -OH2 -20.65808 -18.26607 1.42372 -H1 -21.49627 -17.98192 1.00189 -H2 -20.56345 -19.18196 1.10380 -OH2 -17.47110 -18.49011 -0.66381 -H1 -16.49822 -18.50491 -0.66295 -H2 -17.68585 -17.99914 -1.49118 -OH2 -11.29183 -20.71509 6.16899 -H1 -11.82515 -20.69084 6.98988 -H2 -11.93079 -21.09895 5.54403 -OH2 -18.08435 -17.37500 -3.07137 -H1 -18.64985 -17.65030 -3.81673 -H2 -17.32927 -16.97546 -3.54913 -OH2 -7.82979 -5.29573 12.60672 -H1 -7.56773 -4.91939 11.74187 -H2 -7.06032 -5.05351 13.15925 -OH2 -20.26094 -12.63181 11.85529 -H1 -19.61181 -12.60484 12.58346 -H2 -21.10388 -12.65197 12.34945 -OH2 -14.49661 -17.23023 4.72786 -H1 -13.84340 -17.80905 4.31028 -H2 -14.84828 -17.80723 5.43972 -OH2 -19.36846 -20.90944 1.21201 -H1 -20.02752 -21.59895 1.45201 -H2 -18.78994 -21.40168 0.61670 -OH2 -15.56615 -18.59734 6.95740 -H1 -16.47189 -18.22560 7.02674 -H2 -15.12858 -18.26306 7.76736 -OH2 -15.13209 -12.85719 -1.16817 -H1 -15.88152 -13.28076 -1.64158 -H2 -15.55031 -12.66403 -0.29409 -OH2 -8.02493 -13.43614 7.36483 -H1 -7.45892 -12.90082 6.77081 -H2 -8.80896 -13.62358 6.80021 -OH2 -11.38971 -20.03172 -2.94009 -H1 -12.35840 -20.11741 -3.11750 -H2 -11.32639 -19.17489 -2.47792 -OH2 -13.61487 -12.39485 9.94020 -H1 -13.54817 -12.77908 10.82162 -H2 -13.91088 -11.48718 10.12112 -OH2 -10.76367 -17.96790 -1.16754 -H1 -9.83881 -18.11607 -0.89222 -H2 -10.72193 -17.08638 -1.58593 -OH2 -19.66053 -13.14837 4.56536 -H1 -19.18606 -13.45098 3.76564 -H2 -19.90583 -13.98212 4.98759 -OH2 -13.10745 -11.26012 -2.07910 -H1 -13.48984 -10.38603 -1.85218 -H2 -13.84323 -11.86612 -1.83745 -OH2 -22.61435 -15.05859 9.98715 -H1 -22.76873 -15.36953 10.89547 -H2 -23.50081 -15.18871 9.57172 -OH2 -15.75233 -15.28921 12.07498 -H1 -16.39057 -15.68165 11.44829 -H2 -14.93543 -15.77707 11.84490 -OH2 -11.52045 -9.88530 9.92465 -H1 -12.48314 -9.78234 9.81343 -H2 -11.42836 -9.66385 10.87818 -OH2 -5.97527 -17.55055 -1.60021 -H1 -6.43705 -17.77033 -2.44611 -H2 -5.71805 -16.62992 -1.83155 -OH2 -5.54752 -11.76603 11.14906 -H1 -6.46537 -11.69608 10.80727 -H2 -5.07149 -11.95555 10.30987 -OH2 -10.15730 -14.17301 5.68031 -H1 -11.11486 -14.25951 5.52114 -H2 -9.82632 -14.94527 5.17793 -OH2 -17.54251 -9.82347 1.95777 -H1 -17.37967 -8.91641 1.62944 -H2 -18.50713 -9.86464 1.92558 -OH2 -21.94430 -15.10123 -3.49731 -H1 -21.25569 -14.55718 -3.05563 -H2 -22.72214 -14.77569 -3.02620 -OH2 -16.45817 -12.20112 1.12392 -H1 -16.75987 -11.32403 1.43692 -H2 -17.07046 -12.78947 1.61069 -OH2 -15.58993 -8.00155 7.84191 -H1 -14.94074 -7.29671 7.66709 -H2 -15.07359 -8.61187 8.39875 -OH2 -17.49421 -7.13778 0.98993 -H1 -18.44130 -6.99370 1.20504 -H2 -17.09924 -6.29725 1.31221 -OH2 -12.44034 -12.01168 7.49326 -H1 -12.81641 -12.18939 8.38718 -H2 -11.85592 -12.77381 7.38534 -OH2 -9.71426 -10.85332 -3.24103 -H1 -9.42186 -11.34509 -2.43532 -H2 -10.59824 -11.23235 -3.37083 -OH2 -9.49259 -7.69148 9.82538 -H1 -10.31665 -8.14878 9.56472 -H2 -9.47514 -6.93063 9.20674 -OH2 -5.79594 -6.87793 -2.93160 -H1 -5.63365 -6.58543 -3.83139 -H2 -6.33821 -6.13661 -2.57863 -OH2 -21.28808 -20.46678 9.27220 -H1 -22.25517 -20.48245 9.23539 -H2 -21.12718 -21.17751 9.91325 -OH2 -8.85723 -12.25079 -1.05845 -H1 -9.26246 -13.03634 -0.63536 -H2 -7.91152 -12.48762 -0.97247 -OH2 -21.72960 -8.59132 7.63868 -H1 -21.39152 -9.42509 8.00561 -H2 -21.82922 -8.05943 8.43502 -OH2 -15.91655 -9.93988 -4.89528 -H1 -15.89627 -10.80759 -5.34621 -H2 -16.39361 -10.17077 -4.07101 -OH2 -17.11758 -10.30600 -2.44875 -H1 -16.73993 -10.85824 -1.75217 -H2 -16.99182 -9.40031 -2.08765 -OH2 -20.65068 -13.23438 -1.93807 -H1 -21.38110 -12.75319 -1.47708 -H2 -20.23358 -12.46727 -2.37777 -OH2 -12.56088 -20.47170 8.63080 -H1 -11.75385 -20.37645 9.16535 -H2 -12.92228 -21.33521 8.93721 -OH2 -11.70289 -21.13342 -0.31175 -H1 -11.62740 -20.70396 -1.18479 -H2 -11.24581 -20.49346 0.27771 -OH2 -14.03510 -8.72685 -1.52151 -H1 -14.96250 -8.40848 -1.45106 -H2 -13.74338 -8.21719 -2.29218 -OH2 -14.80743 -19.05756 0.34499 -H1 -14.07530 -18.41727 0.47097 -H2 -15.01350 -19.28523 1.27583 -OH2 -13.92118 -18.10353 9.16122 -H1 -13.79865 -17.92427 10.11256 -H2 -13.52030 -18.99452 9.04980 -OH2 -13.80457 -21.99131 1.22513 -H1 -14.08624 -21.19509 1.71767 -H2 -13.11636 -21.62512 0.62253 -OH2 -16.57743 -7.77634 -1.50369 -H1 -16.63448 -6.92561 -1.99534 -H2 -16.97802 -7.51846 -0.64280 -OH2 -18.11639 -20.78128 -2.14167 -H1 -18.21565 -20.01136 -1.54760 -H2 -17.22377 -21.08506 -1.87062 -OH2 -7.96322 -20.15213 10.23614 -H1 -8.90331 -19.85560 10.23928 -H2 -8.01365 -20.70652 9.42558 -OH2 -9.38975 -16.49245 4.21777 -H1 -10.24201 -16.92095 4.01399 -H2 -8.94567 -17.18912 4.74829 -OH2 -19.77502 -10.92180 -3.23697 -H1 -18.98604 -10.49064 -2.85997 -H2 -19.34729 -11.44955 -3.94158 -OH2 -21.67974 -17.85459 -3.66255 -H1 -21.75318 -16.88495 -3.57746 -H2 -22.34502 -18.07092 -4.32303 -OH2 -8.26101 -7.12751 5.79620 -H1 -8.32733 -6.43425 5.10055 -H2 -7.29310 -7.09026 5.98904 -OH2 -20.68167 -23.04802 4.70951 -H1 -20.81260 -22.93625 3.74208 -H2 -20.89424 -23.98769 4.81093 -OH2 -21.74798 -8.96768 0.77782 -H1 -22.46314 -8.64014 1.34933 -H2 -21.81199 -8.41789 -0.02610 -OH2 -22.09185 -6.02705 12.40773 -H1 -21.50088 -6.19410 13.17426 -H2 -22.62499 -6.82929 12.44522 -OH2 -18.18417 -7.79407 13.78324 -H1 -17.33752 -8.19722 14.01508 -H2 -18.34825 -8.20187 12.90754 -OH2 -13.77921 -8.26223 -4.71729 -H1 -14.59710 -8.80873 -4.80085 -H2 -13.11531 -8.90820 -5.00398 -OH2 -11.46488 -9.30191 12.57599 -H1 -11.71826 -10.11902 13.06262 -H2 -10.73892 -8.96147 13.13789 -OH2 -9.40941 -8.41530 -4.43368 -H1 -9.48024 -9.27431 -3.95943 -H2 -8.51482 -8.46032 -4.79871 -OH2 -22.81495 -12.82522 13.02411 -H1 -22.65552 -13.77815 12.86630 -H2 -23.76057 -12.75598 12.82504 -OH2 -18.37278 -12.73850 -4.70676 -H1 -18.03451 -13.23769 -3.93594 -H2 -17.54683 -12.64631 -5.22568 -OH2 -16.09323 -12.51348 12.69171 -H1 -16.26936 -12.04708 11.84586 -H2 -15.86619 -13.41846 12.39232 -OH2 -12.44912 -11.19380 -4.76829 -H1 -12.81413 -11.26084 -3.86199 -H2 -12.59429 -12.11568 -5.08637 -OH2 -10.34420 -12.52788 10.27441 -H1 -9.44572 -12.19842 10.07991 -H2 -10.88213 -11.74355 10.06245 -OH2 -22.13747 -15.51164 12.73182 -H1 -21.35597 -16.01254 12.46288 -H2 -21.99967 -15.44374 13.70272 -OH2 -17.20462 -14.18446 -2.46362 -H1 -17.74446 -14.63864 -1.79142 -H2 -16.82784 -14.93565 -2.96976 -OH2 -17.69843 -16.44935 10.22861 -H1 -18.47638 -15.85415 10.12835 -H2 -17.08973 -16.08665 9.54232 -OH2 -15.93227 -16.03402 -4.12828 -H1 -15.93717 -15.74216 -5.06357 -H2 -14.96628 -16.12788 -3.97927 -OH2 -12.70170 -13.91847 13.33096 -H1 -11.98038 -14.41325 12.92152 -H2 -13.08849 -14.58955 13.92390 -OH2 -6.94748 -13.90803 -4.52065 -H1 -6.93323 -14.14336 -5.47063 -H2 -7.09768 -12.93882 -4.60494 -OH2 -17.26467 -18.99397 10.99929 -H1 -17.18441 -19.54027 10.19043 -H2 -17.40844 -18.09651 10.61646 -OH2 -16.94118 -20.50429 8.64298 -H1 -16.41622 -20.02495 7.97398 -H2 -17.81096 -20.57589 8.19083 -OH2 -15.78735 -15.34687 8.71445 -H1 -14.83361 -15.28039 8.60778 -H2 -16.10849 -14.52656 8.28247 -OH2 -11.32151 -17.45928 13.54366 -H1 -11.12498 -18.40692 13.60672 -H2 -10.43825 -17.07064 13.46500 -OH2 -9.81859 -14.68544 11.83132 -H1 -10.10623 -13.87978 11.33902 -H2 -8.84474 -14.61779 11.72631 -OH2 -18.92339 -18.39261 13.19900 -H1 -19.75700 -18.87719 13.02968 -H2 -18.46385 -18.48203 12.33963 -OH2 -16.31882 -23.17922 8.81061 -H1 -16.48026 -22.21055 8.85761 -H2 -17.16011 -23.48073 8.44535 -OH2 -15.02955 -19.30340 12.54075 -H1 -15.50019 -19.61026 13.33794 -H2 -15.79776 -19.21423 11.93347 -OH2 -12.34740 -19.89839 11.90807 -H1 -13.30392 -19.86670 12.11505 -H2 -12.04531 -20.65596 12.43480 -OH2 -10.68460 -21.61596 13.69687 -H1 -11.24770 -22.41663 13.72881 -H2 -10.90940 -21.16787 14.54071 -OH2 -21.03372 -20.15808 12.85078 -H1 -20.86351 -20.94278 12.29751 -H2 -20.90571 -20.54038 13.74709 -OH2 -15.36245 -22.25343 13.72000 -H1 -15.51632 -22.70916 12.88823 -H2 -16.10826 -21.61700 13.77109 -OH2 -16.14049 -5.38424 -2.84838 -H1 -15.19135 -5.60333 -2.93574 -H2 -16.22571 -4.68730 -3.51488 -OH2 -22.28472 -10.42924 -4.37335 -H1 -21.52977 -10.58134 -3.76161 -H2 -22.54226 -11.34501 -4.60256 -OH2 -22.92348 -7.73106 3.33032 -H1 -23.37657 -8.37990 3.89210 -H2 -22.58403 -7.12107 4.00395 -OH2 -5.62188 -6.95817 6.39878 -H1 -5.52523 -6.98666 7.37070 -H2 -4.72258 -6.78422 6.10233 -OH2 -5.96375 -7.13281 9.20051 -H1 -6.55769 -7.87592 8.96268 -H2 -5.38666 -7.58480 9.83602 -OH2 -7.52506 -11.37059 13.99165 -H1 -8.36839 -11.26771 14.47555 -H2 -7.01138 -10.61689 14.34917 -OH2 -6.22974 -13.03635 -0.62820 -H1 -5.35880 -12.62733 -0.67149 -H2 -6.09773 -13.70341 0.08779 -OH2 -5.73124 -14.91976 1.26312 -H1 -6.56336 -15.36179 1.54228 -H2 -5.20140 -14.92821 2.08902 -OH2 -5.77345 -12.11785 6.42007 -H1 -5.19470 -12.78655 5.99669 -H2 -5.41845 -11.28421 6.03604 -OH2 -7.60942 -9.28001 8.50772 -H1 -8.37117 -8.83646 8.92971 -H2 -7.95905 -9.51619 7.62363 -OH2 -5.47124 -14.98093 -2.47306 -H1 -5.96243 -14.71443 -3.28305 -H2 -5.85159 -14.34978 -1.83571 -OH2 -7.16641 -17.87086 -4.01275 -H1 -7.22414 -17.39800 -4.85053 -H2 -7.45199 -18.76615 -4.30216 -OH2 -8.12744 -16.20045 1.75788 -H1 -8.15863 -17.12455 1.44792 -H2 -8.53139 -16.26719 2.65131 -OH2 -23.22680 -14.13291 5.83797 -H1 -23.07238 -14.39146 4.90237 -H2 -22.36704 -14.39769 6.22701 -OH2 -7.05155 -14.46747 11.64297 -H1 -6.41024 -15.18861 11.49192 -H2 -6.62471 -13.71197 11.21128 -OH2 -5.43587 -16.78776 11.52819 -H1 -6.36408 -17.10613 11.58157 -H2 -4.97179 -17.63055 11.72605 -OH2 -7.96553 -20.32027 -4.89779 -H1 -7.39175 -20.87480 -4.33228 -H2 -8.75216 -20.87488 -5.03177 -OH2 -8.16438 -18.55925 0.03801 -H1 -7.83437 -19.48788 0.07647 -H2 -7.43209 -18.14857 -0.46326 -OH2 -7.86566 -18.40257 5.56549 -H1 -6.90421 -18.26557 5.41401 -H2 -7.90773 -18.20916 6.51983 -OH2 -7.56609 -17.42937 8.21961 -H1 -8.38977 -17.11227 8.63154 -H2 -7.06191 -16.59755 8.09740 -OH2 -23.04029 -18.89398 11.33647 -H1 -22.35136 -19.30747 11.88998 -H2 -23.84392 -19.01550 11.88298 -OH2 -4.85569 -23.10573 13.69526 -H1 -5.08808 -24.00469 13.43999 -H2 -5.23140 -22.58371 12.95274 -OH2 -7.46604 -21.24333 0.12920 -H1 -7.42982 -21.72741 0.98024 -H2 -8.14716 -21.76896 -0.34193 -OH2 -22.15579 -20.68721 4.65729 -H1 -21.69495 -21.53349 4.80897 -H2 -21.55182 -20.05848 5.08173 -OH2 -22.99362 -17.46736 6.48634 -H1 -22.61686 -17.53580 5.59063 -H2 -23.22455 -16.53488 6.53887 -OH2 -5.94669 -21.53444 11.74827 -H1 -6.76207 -21.00235 11.79816 -H2 -6.12573 -22.04686 10.93753 -OH2 -6.01589 -21.53557 -3.26744 -H1 -5.43041 -22.07588 -3.84637 -H2 -5.36682 -20.92420 -2.86463 -OH2 -23.09696 -21.75690 -0.25000 -H1 -24.02614 -21.77415 -0.53967 -H2 -22.80893 -20.87480 -0.58392 -OH2 -23.65896 -22.29694 8.60034 -H1 -24.52213 -22.72523 8.64621 -H2 -23.63256 -21.99212 7.68665 -OH2 -21.26828 -9.30980 12.13455 -H1 -21.72072 -9.93336 11.54790 -H2 -21.63033 -9.54588 13.01041 -OH2 -18.26177 -8.36459 8.63082 -H1 -18.57134 -7.47691 8.35655 -H2 -17.31722 -8.27986 8.39286 -OH2 -14.27977 -7.17712 11.39653 -H1 -14.13949 -7.49995 12.31423 -H2 -13.43766 -6.70058 11.24065 -OH2 -11.96241 -5.74932 10.98201 -H1 -11.26474 -6.32621 10.64022 -H2 -11.54216 -5.42894 11.81073 -OH2 -6.71045 -23.26095 9.54579 -H1 -7.34863 -22.69838 9.04854 -H2 -6.63123 -23.99223 8.89029 -OH2 -21.18907 -5.15458 8.71694 -H1 -22.05635 -4.77968 8.46000 -H2 -21.27364 -5.18423 9.67692 -OH2 -18.61921 -5.72536 7.89286 -H1 -19.55154 -5.51379 8.13407 -H2 -18.55809 -5.30332 7.01515 -OH2 -13.84441 -5.89448 6.84894 -H1 -14.52666 -5.52258 6.25287 -H2 -13.74537 -5.16970 7.50097 -OH2 -11.65570 -7.21250 7.92214 -H1 -12.43437 -6.73781 7.57388 -H2 -10.94804 -6.54827 7.80074 -OH2 -9.38023 -5.68990 7.88957 -H1 -9.11600 -4.75017 7.78390 -H2 -8.92704 -6.10543 7.12590 -OH2 -21.47777 -6.64179 5.52787 -H1 -21.69931 -7.17312 6.31735 -H2 -20.71523 -7.15054 5.17828 -OH2 -19.42894 -8.02026 4.41251 -H1 -19.60644 -8.95414 4.67934 -H2 -18.51692 -7.90705 4.74524 -OH2 -16.76977 -7.74602 5.36407 -H1 -16.72109 -8.69925 5.12502 -H2 -16.43292 -7.80613 6.28055 -OH2 -13.48324 -21.75103 4.44787 -H1 -14.24453 -22.35980 4.55511 -H2 -12.79102 -22.35068 4.13016 -OH2 -8.19976 -23.59857 4.67532 -H1 -7.63196 -23.30358 3.93552 -H2 -9.08113 -23.38084 4.32695 -OH2 -6.80136 -22.75640 2.35491 -H1 -6.22381 -23.39461 1.89901 -H2 -6.18059 -22.01271 2.54206 -OH2 -20.91330 -22.97545 1.99485 -H1 -21.64950 -23.39344 1.52897 -H2 -20.25768 -23.70815 2.07180 -OH2 -21.78145 -23.26889 -2.16274 -H1 -21.48517 -22.51931 -2.71227 -H2 -22.24720 -22.80011 -1.43904 -OH2 -16.25579 -23.09913 1.67477 -H1 -15.37415 -22.75479 1.45976 -H2 -16.17680 -23.18907 2.64038 -OH2 -10.92845 -23.24884 3.82989 -H1 -11.11777 -23.39354 2.88541 -H2 -11.38098 -24.01653 4.22103 -OH2 -9.49208 -22.78727 -0.86648 -H1 -10.33662 -22.33026 -0.68001 -H2 -9.65539 -23.66018 -0.44704 -OH2 -21.75639 -7.14679 -1.57543 -H1 -22.64888 -7.51382 -1.77685 -H2 -21.88016 -6.21316 -1.84148 -OH2 -20.17154 -21.61297 -3.80818 -H1 -19.72200 -22.36906 -4.22308 -H2 -19.49905 -21.31451 -3.15545 -OH2 -15.56668 -21.20215 -1.16401 -H1 -15.51631 -21.88169 -0.47710 -H2 -15.26552 -20.41069 -0.66408 -OH2 -13.53955 -6.13766 -3.03932 -H1 -12.56068 -6.06820 -3.06816 -H2 -13.67289 -6.79762 -3.75655 -OH2 -20.83382 -22.62863 11.41326 -H1 -21.66789 -23.10794 11.52061 -H2 -20.26316 -23.07419 12.07662 -OH2 -19.13155 -23.69632 13.40609 -H1 -18.22368 -23.43149 13.22005 -H2 -18.98308 -24.50666 13.91384 -OH2 -20.43188 -6.55716 -4.35923 -H1 -20.77599 -6.83636 -3.49465 -H2 -19.66189 -7.16262 -4.46827 -OH2 -7.71582 -7.98860 11.96548 -H1 -8.37438 -7.99592 11.23949 -H2 -7.79650 -7.06189 12.26725 -OH2 6.95796 -13.89947 1.72790 -H1 6.46724 -13.13619 2.05183 -H2 6.34472 -14.26664 1.05921 -OH2 5.63829 -14.71697 5.62863 -H1 5.90396 -15.09736 6.49137 -H2 5.25478 -15.50315 5.20000 -OH2 -1.99410 -15.21347 6.89649 -H1 -1.99219 -16.01041 7.46124 -H2 -1.04352 -15.02204 6.83770 -OH2 9.44314 -11.68508 3.85077 -H1 9.20137 -12.48471 4.35328 -H2 9.74490 -11.08853 4.55394 -OH2 -0.74534 -10.83430 5.43014 -H1 -1.00843 -11.63528 4.93079 -H2 -0.51232 -11.20032 6.27928 -OH2 -4.22826 -17.34096 0.57047 -H1 -4.62094 -16.49443 0.83469 -H2 -4.78604 -17.56287 -0.19560 -OH2 -3.83108 -15.09509 3.24991 -H1 -3.51174 -15.99015 3.50972 -H2 -3.01362 -14.67499 2.95678 -OH2 5.89422 -7.47908 4.06696 -H1 6.56846 -7.78188 3.41232 -H2 6.43303 -7.49496 4.87102 -OH2 4.24539 -12.17782 6.00824 -H1 4.56005 -12.99538 5.57602 -H2 5.02990 -12.00855 6.56895 -OH2 13.01461 -20.80914 6.67425 -H1 13.19998 -20.08977 7.31109 -H2 13.46168 -20.48414 5.87396 -OH2 7.33007 -17.97745 5.94874 -H1 7.60758 -18.90843 6.07150 -H2 7.16499 -17.96465 4.98560 -OH2 0.79840 -19.85002 3.34053 -H1 0.88305 -19.00146 2.86061 -H2 0.36199 -20.38554 2.64535 -OH2 8.52038 -19.60202 1.56219 -H1 9.01067 -19.93502 2.35282 -H2 9.24536 -19.19071 1.05667 -OH2 -2.87881 -17.54221 4.04602 -H1 -2.20584 -17.99569 4.58796 -H2 -2.63739 -17.89418 3.15995 -OH2 2.02233 -16.06848 3.72051 -H1 2.88554 -16.47088 3.96763 -H2 1.67481 -16.72427 3.07720 -OH2 13.37178 -19.22243 8.92841 -H1 12.57411 -18.66662 8.79596 -H2 13.60124 -19.02140 9.84659 -OH2 -0.62170 -20.91669 7.48729 -H1 -0.88449 -20.33393 6.74853 -H2 -1.46477 -21.06339 7.93788 -OH2 6.19186 -10.89726 1.00086 -H1 6.09344 -11.14155 0.08187 -H2 7.20368 -10.95196 1.12978 -OH2 2.15955 -13.29084 7.37603 -H1 1.64002 -12.53940 7.72728 -H2 2.90038 -12.82679 6.92546 -OH2 9.74409 -20.17621 3.90509 -H1 9.38458 -20.80820 4.54165 -H2 10.27827 -19.59665 4.48876 -OH2 -0.98065 -19.18670 5.31013 -H1 -0.37131 -18.60140 5.81318 -H2 -0.35254 -19.52078 4.62603 -OH2 0.46168 -11.26122 8.33764 -H1 0.45050 -10.28129 8.32941 -H2 -0.43032 -11.43248 8.71226 -OH2 9.80451 -9.67593 6.04201 -H1 8.82804 -9.64194 6.06458 -H2 10.03964 -8.75228 5.81937 -OH2 10.70501 -21.55890 7.99630 -H1 9.90772 -21.56791 7.44671 -H2 11.40043 -21.33239 7.33678 -OH2 3.04566 -23.32986 4.41017 -H1 3.02308 -24.29745 4.44434 -H2 2.24915 -23.07920 4.92254 -OH2 7.79203 -8.15172 2.19705 -H1 8.19197 -9.02223 1.97986 -H2 8.57333 -7.56581 2.05170 -OH2 8.88320 -10.59291 1.40068 -H1 9.35942 -11.11186 0.71616 -H2 9.16420 -11.04711 2.22871 -OH2 11.17633 -11.86415 9.59489 -H1 11.07547 -12.43823 8.80578 -H2 11.23032 -10.98091 9.17978 -OH2 5.54084 -14.85047 -0.42603 -H1 4.81844 -14.27723 -0.76272 -H2 6.15786 -14.85773 -1.18126 -OH2 5.71657 -16.11856 -3.82791 -H1 6.34436 -15.90310 -3.11209 -H2 6.25832 -16.74443 -4.35013 -OH2 12.85152 -15.33469 7.77432 -H1 12.14735 -14.66132 7.67406 -H2 13.49236 -15.02816 7.09592 -OH2 9.09341 -14.58627 0.19489 -H1 8.42384 -14.37037 0.88629 -H2 9.72408 -15.12668 0.71858 -OH2 8.80448 -16.40796 9.56388 -H1 8.91086 -15.57194 10.04167 -H2 8.07141 -16.17658 8.96164 -OH2 0.77734 -14.04843 2.36917 -H1 0.48953 -14.49982 1.56348 -H2 1.28326 -14.75756 2.82521 -OH2 0.70302 -15.11004 5.95134 -H1 1.25576 -15.37151 5.17858 -H2 1.30644 -14.48688 6.41844 -OH2 7.03689 -9.58746 6.54048 -H1 7.16392 -9.06740 7.35661 -H2 6.88770 -10.49013 6.89863 -OH2 2.05507 -10.70083 10.61699 -H1 1.37082 -10.18031 11.08710 -H2 1.53841 -11.08203 9.88235 -OH2 7.75383 -15.35618 -2.07298 -H1 8.30806 -15.02105 -1.33174 -H2 8.28291 -15.04681 -2.85100 -OH2 -1.27856 -14.87519 10.14858 -H1 -1.17335 -14.07260 10.69356 -H2 -2.24485 -14.85059 9.98362 -OH2 -0.01300 -9.03396 11.41866 -H1 -0.21925 -8.91067 10.47748 -H2 -0.91929 -9.17178 11.78586 -OH2 11.20791 -23.63173 -2.78179 -H1 10.58086 -23.27412 -2.11713 -H2 11.74478 -22.83321 -2.98271 -OH2 12.82811 -9.45942 -3.60403 -H1 13.09808 -8.51608 -3.63323 -H2 13.70443 -9.90932 -3.58879 -OH2 -4.36144 -12.45984 8.80365 -H1 -4.89287 -12.35589 7.98524 -H2 -4.19596 -13.42138 8.82386 -OH2 -4.46865 -9.85578 5.52130 -H1 -3.52639 -9.70988 5.36093 -H2 -4.64679 -9.14426 6.15377 -OH2 13.70984 -8.85206 11.45892 -H1 13.59385 -9.82415 11.36841 -H2 12.81279 -8.60959 11.78627 -OH2 4.61988 -9.73831 10.33260 -H1 4.55166 -8.83878 10.70831 -H2 3.71023 -10.07478 10.48490 -OH2 10.82511 -17.75466 11.80982 -H1 10.03102 -17.36367 11.41886 -H2 10.81178 -18.65619 11.42919 -OH2 -2.01961 -11.15514 9.48928 -H1 -1.85006 -11.54332 10.37224 -H2 -2.86622 -11.58820 9.24943 -OH2 0.61553 -22.79218 5.84296 -H1 -0.17534 -22.72375 5.26574 -H2 0.34998 -22.15571 6.53705 -OH2 5.25925 -22.84158 9.47450 -H1 5.51784 -23.74105 9.68803 -H2 4.31376 -22.95073 9.24971 -OH2 8.35381 -19.16264 9.90497 -H1 7.76910 -19.25089 10.69368 -H2 8.37235 -18.19600 9.75551 -OH2 9.26742 -14.70497 -4.20884 -H1 9.11605 -14.57609 -5.16426 -H2 10.22275 -14.50566 -4.14339 -OH2 4.90983 -20.62498 -3.38275 -H1 4.31335 -20.78921 -2.62712 -H2 4.51181 -21.22546 -4.04902 -OH2 0.60937 -17.69745 6.97460 -H1 -0.08269 -17.65493 7.66463 -H2 0.65996 -16.76376 6.68459 -OH2 0.66195 -17.57614 1.83062 -H1 -0.30062 -17.74475 1.73840 -H2 0.95936 -17.85627 0.93195 -OH2 6.15805 -17.30824 0.70347 -H1 5.91674 -16.44149 0.31166 -H2 6.86380 -17.60939 0.09373 -OH2 5.43389 -16.81037 11.75086 -H1 5.27139 -17.59869 12.29866 -H2 6.09387 -16.31555 12.28441 -OH2 7.06339 -17.88739 3.23900 -H1 6.65073 -17.43963 2.46980 -H2 7.50711 -18.61234 2.75194 -OH2 -1.68823 -17.43194 8.55703 -H1 -1.53469 -16.86156 9.32888 -H2 -2.13722 -18.20257 8.94580 -OH2 1.62955 -20.25046 -4.72465 -H1 1.28378 -20.35473 -3.81474 -H2 1.06686 -19.51583 -5.03716 -OH2 -5.03091 -20.72479 2.63786 -H1 -4.43276 -20.56987 3.39416 -H2 -4.42783 -20.77754 1.88365 -OH2 -4.23275 -19.73568 -2.10720 -H1 -3.57655 -19.31038 -2.70750 -H2 -4.77739 -18.95302 -1.90593 -OH2 6.35072 -16.25556 7.77456 -H1 6.74582 -16.86756 7.10799 -H2 5.75536 -16.87398 8.24342 -OH2 3.66783 -20.09394 2.89300 -H1 2.75908 -20.17975 3.23760 -H2 4.18803 -20.55824 3.58357 -OH2 -1.93671 -18.47053 1.63374 -H1 -2.71638 -18.20816 1.09147 -H2 -1.63800 -19.29723 1.20432 -OH2 1.35653 -18.47494 -0.63553 -H1 2.32903 -18.51789 -0.64304 -H2 1.15732 -18.04279 -1.50164 -OH2 7.62526 -20.71076 6.17243 -H1 7.06337 -20.68394 6.97451 -H2 7.02273 -21.12577 5.53578 -OH2 0.80760 -17.60782 -3.15566 -H1 0.28138 -17.72883 -3.96764 -H2 1.57216 -17.10247 -3.51548 -OH2 11.05374 -5.25575 12.57212 -H1 11.31781 -4.87203 11.71766 -H2 11.82458 -5.03150 13.13068 -OH2 -1.30237 -12.56430 11.86306 -H1 -0.64183 -12.60167 12.58037 -H2 -2.12967 -12.53532 12.38364 -OH2 4.36105 -17.21586 4.69382 -H1 5.05615 -17.72780 4.25138 -H2 4.05864 -17.84071 5.38539 -OH2 -0.58593 -20.94504 1.19364 -H1 -1.19664 -21.67429 1.42767 -H2 0.03340 -21.39723 0.60206 -OH2 3.23508 -18.60155 6.95564 -H1 2.34935 -18.20489 7.06887 -H2 3.71096 -18.33004 7.76767 -OH2 3.63353 -12.92013 -1.10239 -H1 2.84494 -13.06616 -1.64867 -H2 3.23247 -12.64471 -0.24708 -OH2 10.88008 -13.42491 7.32201 -H1 11.47578 -12.89405 6.75151 -H2 10.11046 -13.58058 6.73378 -OH2 7.48272 -20.02286 -2.96410 -H1 6.51188 -20.11407 -3.12735 -H2 7.54577 -19.17284 -2.48841 -OH2 5.05549 -12.49693 9.86890 -H1 5.63746 -12.84675 10.55283 -H2 4.98767 -11.55144 10.09763 -OH2 8.11054 -17.98648 -1.16609 -H1 9.03404 -18.13019 -0.88027 -H2 8.15388 -17.10310 -1.58056 -OH2 -1.03750 -13.40967 4.36510 -H1 -0.39874 -13.50792 3.63057 -H2 -0.72767 -14.10039 4.97274 -OH2 5.18299 -10.70804 -1.62053 -H1 5.21784 -10.54071 -2.58213 -H2 4.56982 -11.47711 -1.58386 -OH2 -4.02295 -15.15529 9.75684 -H1 -4.36465 -15.66418 10.51813 -H2 -4.68266 -15.39687 9.07635 -OH2 3.08461 -15.29006 12.13888 -H1 2.54153 -15.60664 11.39925 -H2 3.94956 -15.69970 11.92109 -OH2 7.39775 -9.90815 10.02637 -H1 6.43175 -9.81595 9.92489 -H2 7.47921 -9.68065 10.97578 -OH2 12.87116 -17.55249 -1.60779 -H1 12.41558 -17.76347 -2.45822 -H2 13.08246 -16.60814 -1.80406 -OH2 13.41520 -11.60034 11.16173 -H1 12.47488 -11.67404 10.89267 -H2 13.84588 -11.85150 10.31396 -OH2 11.47467 -9.10698 -1.23446 -H1 11.11415 -9.98968 -1.09193 -H2 11.91694 -9.22113 -2.09999 -OH2 8.76828 -14.01822 5.49561 -H1 7.80363 -14.13853 5.50205 -H2 9.05491 -14.85849 5.07940 -OH2 -2.79883 -15.15641 -3.42766 -H1 -2.18333 -14.57049 -2.95242 -H2 -3.64979 -14.98777 -2.97495 -OH2 2.39129 -12.10416 1.23772 -H1 1.59378 -11.61642 1.03399 -H2 2.02488 -12.85240 1.74948 -OH2 6.49768 -12.07576 7.60248 -H1 5.96068 -12.29405 8.39640 -H2 7.30406 -12.57126 7.83114 -OH2 9.15412 -10.94312 -3.29049 -H1 9.26854 -11.39021 -2.43008 -H2 8.26972 -11.24372 -3.57229 -OH2 9.49620 -7.63486 9.99305 -H1 8.69326 -8.05320 9.62195 -H2 9.63274 -6.89134 9.37115 -OH2 13.44383 -6.79204 -3.35692 -H1 13.84084 -6.08890 -3.89830 -H2 12.75791 -6.25907 -2.90092 -OH2 -2.84305 -19.97815 9.90279 -H1 -3.66577 -19.99855 9.36940 -H2 -2.72094 -20.94027 10.01777 -OH2 9.95904 -12.14211 -0.75204 -H1 9.60296 -13.01216 -0.46864 -H2 10.91562 -12.37237 -0.77077 -OH2 -3.18096 -8.68915 7.93374 -H1 -2.77544 -9.53567 8.16891 -H2 -2.75309 -8.07910 8.53718 -OH2 3.30927 -10.57856 -4.42195 -H1 3.20832 -11.35105 -5.02396 -H2 2.38382 -10.41623 -4.18227 -OH2 6.26098 -20.42953 8.58518 -H1 7.08655 -20.24482 9.07360 -H2 5.97081 -21.29346 8.95640 -OH2 7.18824 -21.13679 -0.31723 -H1 7.25310 -20.68688 -1.18018 -H2 7.63515 -20.50081 0.28491 -OH2 4.05031 -19.06814 0.36106 -H1 4.79454 -18.43850 0.47165 -H2 3.86871 -19.30523 1.29508 -OH2 4.87050 -18.08879 9.16972 -H1 5.09623 -17.86221 10.09332 -H2 5.32686 -18.95188 9.04127 -OH2 5.06164 -21.99688 1.18492 -H1 4.85520 -21.20089 1.70921 -H2 5.75484 -21.65787 0.57243 -OH2 0.72751 -20.77975 -2.14891 -H1 0.66048 -19.97827 -1.59672 -H2 1.61575 -21.09946 -1.88013 -OH2 10.74921 -20.23547 10.46167 -H1 9.81958 -19.95917 10.30039 -H2 10.94311 -20.58395 9.56897 -OH2 9.44241 -16.48772 4.25215 -H1 8.60016 -16.94124 4.07267 -H2 9.92038 -17.16560 4.77873 -OH2 -3.07044 -17.95094 -3.79482 -H1 -2.80952 -17.03507 -3.58395 -H2 -3.40347 -17.86986 -4.69420 -OH2 10.63366 -6.99089 5.87771 -H1 10.48507 -6.32923 5.16639 -H2 11.61386 -6.94103 5.97467 -OH2 -1.86573 -22.91902 4.62604 -H1 -1.97719 -22.95010 3.65101 -H2 -2.05674 -23.83691 4.86892 -OH2 -3.56406 -6.18988 12.44482 -H1 -2.90084 -6.44116 13.13076 -H2 -3.88891 -7.06121 12.17262 -OH2 0.69110 -7.76815 13.75595 -H1 1.52586 -8.16328 14.04649 -H2 0.53523 -8.25110 12.91863 -OH2 5.28064 -8.71893 -4.00533 -H1 4.50527 -9.24953 -4.28908 -H2 5.83513 -8.74569 -4.79922 -OH2 7.26636 -9.29109 12.70364 -H1 7.08264 -10.16907 13.10967 -H2 8.04708 -8.99396 13.21811 -OH2 9.40820 -8.51953 -4.79439 -H1 9.51372 -9.23383 -4.14079 -H2 10.27152 -8.49439 -5.23806 -OH2 -3.77618 -12.46444 13.15432 -H1 -3.71521 -13.43926 13.02983 -H2 -4.50998 -12.24044 12.54136 -OH2 2.73147 -12.50741 12.66187 -H1 2.68366 -12.08586 11.78178 -H2 3.01289 -13.41915 12.43569 -OH2 6.42482 -11.52273 -4.64997 -H1 5.54254 -11.39931 -4.98898 -H2 6.56710 -12.46203 -4.92336 -OH2 8.37602 -12.66521 9.64589 -H1 9.29336 -12.68361 9.95945 -H2 8.16312 -11.72079 9.72997 -OH2 -3.19146 -15.08812 12.90065 -H1 -3.41481 -16.00582 12.70906 -H2 -2.85931 -15.14847 13.81637 -OH2 0.78953 -16.68289 10.43257 -H1 0.15469 -15.94233 10.37288 -H2 1.46919 -16.39362 9.78213 -OH2 2.97570 -16.33563 -4.21469 -H1 2.92559 -15.83900 -5.05130 -H2 3.93139 -16.27385 -4.01348 -OH2 11.90346 -13.94973 -4.50547 -H1 11.89315 -14.17272 -5.45808 -H2 11.82573 -12.96907 -4.57548 -OH2 1.92298 -20.65950 8.58569 -H1 2.43607 -20.08071 7.99491 -H2 1.02032 -20.58106 8.22064 -OH2 2.75230 -15.48577 8.98053 -H1 3.70675 -15.61434 8.90518 -H2 2.61930 -14.66641 8.45974 -OH2 2.57818 -23.26525 8.83196 -H1 2.42879 -22.29000 8.81721 -H2 1.72617 -23.57084 8.50023 -OH2 4.12775 -19.23302 12.62092 -H1 3.90731 -19.63610 13.47151 -H2 3.37859 -19.49683 12.07222 -OH2 6.73982 -19.82948 11.92029 -H1 5.79342 -19.79890 12.15954 -H2 7.09656 -20.51053 12.52224 -OH2 8.01444 -21.54637 13.79035 -H1 7.49099 -22.37081 13.85095 -H2 7.91883 -21.16081 14.67691 -OH2 3.43351 -22.19206 13.61329 -H1 3.58077 -23.02325 13.14939 -H2 2.50921 -21.97583 13.42194 -OH2 -3.22157 -10.55222 -4.08013 -H1 -2.34276 -10.62337 -3.64268 -H2 -3.31672 -11.44277 -4.47440 -OH2 13.29464 -6.62665 6.47203 -H1 13.39140 -6.64347 7.43890 -H2 14.20450 -6.45872 6.17357 -OH2 12.83147 -7.14839 9.28401 -H1 12.29854 -7.87009 8.88887 -H2 13.31827 -7.66026 9.95685 -OH2 11.35478 -11.38618 14.04849 -H1 10.49906 -11.26936 14.50238 -H2 11.86733 -10.63305 14.40353 -OH2 12.58579 -13.01156 -0.60201 -H1 13.38222 -12.42855 -0.61738 -H2 12.83878 -13.65520 0.09637 -OH2 13.19521 -14.98682 1.25064 -H1 12.33724 -15.35485 1.54802 -H2 13.70587 -14.92633 2.08443 -OH2 13.08653 -12.12366 6.30307 -H1 13.71402 -12.78945 5.95143 -H2 13.37136 -11.31073 5.84247 -OH2 11.21625 -9.30571 8.43945 -H1 10.46286 -8.91321 8.91048 -H2 10.83162 -9.50946 7.55908 -OH2 13.29233 -14.97137 -2.39601 -H1 12.80908 -14.68657 -3.20335 -H2 13.02442 -14.26170 -1.77909 -OH2 11.68785 -17.91412 -4.02948 -H1 11.59775 -17.36298 -4.81556 -H2 11.42086 -18.78554 -4.39051 -OH2 10.71870 -16.18586 1.78123 -H1 10.72335 -17.11998 1.51012 -H2 10.33931 -16.23240 2.68545 -OH2 -4.32561 -14.35991 5.83310 -H1 -4.21541 -14.56790 4.88009 -H2 -3.41599 -14.56083 6.16183 -OH2 11.86311 -14.37051 11.65077 -H1 12.45103 -15.14135 11.51698 -H2 12.20241 -13.73265 11.01707 -OH2 13.29018 -16.68085 11.54570 -H1 12.38086 -17.04208 11.61807 -H2 13.80168 -17.48468 11.77675 -OH2 10.93739 -20.37963 -5.01654 -H1 11.47787 -20.88641 -4.37739 -H2 10.11112 -20.88831 -5.06766 -OH2 10.68617 -18.57871 0.02545 -H1 11.03419 -19.49984 0.05247 -H2 11.41968 -18.14032 -0.45092 -OH2 11.00864 -18.37532 5.57100 -H1 11.97260 -18.24792 5.41644 -H2 10.97412 -18.21413 6.53274 -OH2 11.25249 -17.50875 8.28736 -H1 10.46532 -17.11774 8.70779 -H2 11.80761 -16.71492 8.12022 -OH2 -4.15973 -19.17168 12.13630 -H1 -3.83334 -19.33328 11.22004 -H2 -4.55610 -20.04214 12.31561 -OH2 13.88248 -23.18997 13.70977 -H1 13.82674 -24.07125 13.32707 -H2 13.54999 -22.62825 12.97798 -OH2 11.41201 -21.26304 0.10813 -H1 11.45056 -21.72849 0.96987 -H2 10.71775 -21.78684 -0.34523 -OH2 -3.39736 -20.63011 4.89845 -H1 -2.93857 -21.49604 4.90721 -H2 -2.64969 -20.03105 5.06609 -OH2 -5.18035 -17.79405 5.64526 -H1 -4.48460 -17.83458 4.95891 -H2 -4.83111 -17.10946 6.22369 -OH2 12.81979 -21.57396 11.71403 -H1 12.03255 -21.01960 11.52843 -H2 12.79249 -22.14491 10.92567 -OH2 12.84776 -21.53410 -3.31270 -H1 13.46338 -22.05845 -3.87112 -H2 13.46758 -20.90481 -2.88752 -OH2 -4.59483 -21.63725 -0.20765 -H1 -5.56399 -21.57842 -0.12578 -H2 -4.42034 -20.90275 -0.83340 -OH2 9.91132 -6.52345 1.76802 -H1 10.74757 -6.61003 1.26388 -H2 10.19930 -6.04833 2.56573 -OH2 -4.17530 -22.03229 8.56850 -H1 -4.71146 -22.76175 8.90660 -H2 -4.71493 -21.72625 7.81537 -OH2 -2.54386 -9.28453 12.35867 -H1 -3.43633 -9.19091 11.97045 -H2 -2.75416 -9.63468 13.23417 -OH2 0.54422 -8.53472 8.70854 -H1 0.20658 -7.67523 8.36996 -H2 1.32602 -8.25559 9.19972 -OH2 4.57120 -7.14254 11.38128 -H1 4.68219 -7.44818 12.30977 -H2 5.46050 -6.75944 11.21726 -OH2 6.96881 -5.84987 10.99130 -H1 7.69835 -6.39836 10.66770 -H2 7.37519 -5.46076 11.79817 -OH2 12.09363 -23.27043 9.56221 -H1 11.44944 -22.68645 9.09211 -H2 12.14527 -24.00077 8.90129 -OH2 -2.53313 -5.13390 8.98960 -H1 -3.36661 -4.82355 8.62130 -H2 -2.46937 -4.61121 9.81338 -OH2 -0.17262 -5.97085 8.02603 -H1 -1.04116 -5.77662 8.45001 -H2 -0.14393 -5.24957 7.39100 -OH2 5.56010 -5.92913 6.86624 -H1 5.74588 -5.20007 6.27280 -H2 5.39657 -5.45577 7.71613 -OH2 7.53201 -7.32577 8.06433 -H1 6.74756 -6.94384 7.62005 -H2 8.20232 -6.64069 7.88626 -OH2 9.70492 -5.61022 8.03675 -H1 9.83722 -4.66399 7.80843 -H2 10.09751 -6.05006 7.24767 -OH2 5.34193 -21.74218 4.36511 -H1 4.60530 -22.38178 4.46495 -H2 6.08705 -22.32530 4.14072 -OH2 10.61838 -23.68444 4.59017 -H1 11.19206 -23.34147 3.87674 -H2 9.74623 -23.38125 4.29446 -OH2 12.09236 -22.73679 2.34423 -H1 12.69517 -23.34808 1.89270 -H2 12.70150 -21.99386 2.57507 -OH2 -2.11634 -23.12865 1.86723 -H1 -2.49471 -23.38212 1.01390 -H2 -1.37639 -23.77789 1.96402 -OH2 -2.86117 -23.11592 -1.92697 -H1 -2.49288 -22.43768 -2.52731 -H2 -3.43171 -22.58584 -1.33800 -OH2 2.55806 -22.99349 1.69807 -H1 3.44538 -22.69066 1.44883 -H2 2.68339 -23.14038 2.65256 -OH2 7.80975 -23.19284 3.85577 -H1 7.68138 -23.35215 2.90343 -H2 7.42214 -24.00553 4.22588 -OH2 9.38020 -22.80159 -0.88199 -H1 8.54271 -22.33112 -0.69293 -H2 9.21140 -23.66582 -0.44716 -OH2 -1.35150 -21.55945 -3.77251 -H1 -0.94792 -22.31248 -4.24877 -H2 -0.61037 -21.28003 -3.18931 -OH2 3.27915 -21.17929 -1.18279 -H1 3.34124 -21.88417 -0.52284 -H2 3.58811 -20.40500 -0.66180 -OH2 12.12644 -6.76245 0.06038 -H1 11.93535 -7.63863 -0.34976 -H2 12.07683 -6.18085 -0.72430 -OH2 -2.05657 -22.69841 11.35272 -H1 -2.77592 -23.33731 11.47675 -H2 -1.48130 -22.94297 12.10235 -OH2 -0.36379 -23.54330 13.46525 -H1 0.55718 -23.76880 13.28699 -H2 -0.72195 -24.40971 13.71129 -OH2 11.18855 -7.98618 12.11204 -H1 10.55951 -8.01768 11.35814 -H2 11.11063 -7.04379 12.35775 -OH2 17.01974 -15.42427 6.91621 -H1 17.46078 -16.21784 7.29373 -H2 17.80532 -15.04610 6.47717 -OH2 17.91990 -10.58547 5.27630 -H1 17.68435 -11.46289 4.90344 -H2 18.89287 -10.68037 5.32868 -OH2 14.64140 -17.34968 0.53405 -H1 14.27589 -16.49277 0.81972 -H2 14.07281 -17.52788 -0.23534 -OH2 15.07694 -15.07137 3.34276 -H1 15.42643 -15.96323 3.56523 -H2 15.89158 -14.56698 3.20322 -OH2 22.86951 -12.13977 5.95627 -H1 23.52019 -12.87705 5.88457 -H2 23.40546 -11.39259 5.64842 -OH2 19.23092 -19.93900 3.48148 -H1 19.37097 -19.01086 3.22800 -H2 18.73756 -20.26920 2.71003 -OH2 16.17292 -17.44816 4.20825 -H1 17.00798 -17.44579 4.70125 -H2 16.42732 -17.91149 3.37904 -OH2 20.71168 -16.04344 3.61145 -H1 21.51122 -16.55065 3.86454 -H2 20.30200 -16.67598 2.98203 -OH2 18.29134 -20.65006 7.52239 -H1 18.44065 -19.68542 7.35546 -H2 17.54743 -20.58346 8.16257 -OH2 21.04940 -13.32368 7.75539 -H1 20.39069 -12.63942 7.99037 -H2 21.63618 -12.82620 7.14918 -OH2 19.36263 -11.16594 8.54031 -H1 19.32467 -10.21029 8.34450 -H2 18.42559 -11.30788 8.79122 -OH2 14.76890 -11.38480 -0.83781 -H1 14.88506 -11.15005 -1.77738 -H2 15.42470 -10.81373 -0.40859 -OH2 21.71964 -23.31090 4.27579 -H1 22.12996 -23.99860 4.80811 -H2 21.02691 -22.95773 4.85765 -OH2 19.42293 -13.91975 2.23388 -H1 19.15351 -14.30563 1.37420 -H2 19.90663 -14.65822 2.66179 -OH2 20.68376 -10.48356 4.88093 -H1 20.82186 -10.54408 3.92021 -H2 21.30564 -11.14976 5.23359 -OH2 19.36452 -14.57672 5.76196 -H1 19.87145 -15.20705 5.21017 -H2 19.97066 -14.44618 6.51560 -OH2 20.91960 -10.90346 10.74634 -H1 20.31201 -10.22868 11.11565 -H2 20.41674 -11.15995 9.94058 -OH2 17.74721 -14.79424 10.37307 -H1 17.60872 -13.91093 10.76062 -H2 16.98192 -14.87570 9.77913 -OH2 18.98972 -8.98672 11.37179 -H1 18.97498 -8.74345 10.42131 -H2 18.03089 -9.08805 11.56621 -OH2 18.54672 -14.69340 -0.36892 -H1 18.16471 -14.08854 -1.02572 -H2 18.08198 -15.51535 -0.56820 -OH2 14.49289 -12.40282 8.79491 -H1 14.00417 -12.42329 7.94915 -H2 14.63365 -13.35895 8.97976 -OH2 14.47545 -9.74234 5.39630 -H1 15.41219 -9.98917 5.37940 -H2 14.43719 -9.20211 6.19978 -OH2 22.97100 -9.15682 10.08910 -H1 23.17395 -9.03571 11.01687 -H2 22.37330 -9.93150 10.12710 -OH2 23.66145 -5.24216 0.19184 -H1 23.64704 -5.98189 -0.42658 -H2 24.37107 -4.68957 -0.15824 -OH2 17.58235 -7.05238 1.92271 -H1 17.71116 -7.45886 2.80601 -H2 17.08785 -7.76129 1.45109 -OH2 16.78883 -11.03355 9.47418 -H1 16.96527 -11.41997 10.35561 -H2 15.97081 -11.50835 9.21577 -OH2 19.34592 -22.75127 6.04732 -H1 18.61578 -22.74933 5.39213 -H2 19.07236 -21.94398 6.54162 -OH2 23.52341 -20.59108 -3.27039 -H1 22.89967 -20.90017 -2.59001 -H2 23.26894 -21.15719 -4.02299 -OH2 19.45635 -17.69187 1.85027 -H1 18.49306 -17.83499 1.73799 -H2 19.78510 -18.01424 0.98224 -OH2 20.44983 -20.28345 -4.74757 -H1 20.10256 -20.38593 -3.83922 -H2 19.88641 -19.54958 -5.06433 -OH2 13.92147 -20.77116 2.67492 -H1 14.46610 -20.60612 3.47382 -H2 14.55546 -20.63658 1.96405 -OH2 14.58970 -19.73530 -2.11310 -H1 15.24897 -19.31155 -2.71279 -H2 14.06807 -18.94450 -1.87820 -OH2 21.81441 -20.31980 2.72853 -H1 20.90937 -20.32063 3.10781 -H2 22.32423 -20.00966 3.48814 -OH2 16.84859 -18.44619 1.70801 -H1 16.05176 -18.16668 1.19641 -H2 17.12303 -19.27007 1.25407 -OH2 20.27367 -18.54725 -0.61794 -H1 21.22651 -18.36461 -0.63543 -H2 19.96277 -18.08868 -1.43677 -OH2 19.46671 -17.58729 -3.01086 -H1 18.89624 -17.75409 -3.78186 -H2 20.20303 -17.11406 -3.45809 -OH2 17.44185 -12.43879 11.86379 -H1 18.13728 -12.50859 12.54130 -H2 16.63321 -12.52326 12.40770 -OH2 22.92811 -17.74308 4.21271 -H1 23.86450 -17.87212 4.01585 -H2 22.86305 -18.05422 5.13288 -OH2 18.06439 -20.84564 1.10281 -H1 17.50595 -21.60355 1.37400 -H2 18.79047 -21.28784 0.64299 -OH2 21.83302 -18.85168 6.96946 -H1 20.96031 -18.39630 7.00199 -H2 22.28076 -18.47839 7.75302 -OH2 22.43283 -12.19219 -1.21821 -H1 22.02358 -13.01315 -1.56479 -H2 22.14627 -12.23835 -0.27866 -OH2 17.70285 -13.08325 4.17968 -H1 18.24015 -13.24632 3.37626 -H2 18.23500 -13.59494 4.82903 -OH2 14.79749 -14.90519 9.88758 -H1 14.72177 -15.34648 10.75468 -H2 14.20968 -15.46089 9.34750 -OH2 21.61006 -15.36145 11.85907 -H1 20.88875 -15.70403 11.27211 -H2 22.35722 -15.54239 11.27805 -OH2 20.20343 -9.81747 2.01771 -H1 20.39240 -8.91934 1.68505 -H2 19.27978 -9.92606 1.75889 -OH2 15.87582 -15.37237 -3.54811 -H1 16.62670 -14.73861 -3.46457 -H2 15.16674 -14.95572 -3.02059 -OH2 21.39739 -12.19629 1.29213 -H1 21.07582 -11.31244 1.55167 -H2 20.72853 -12.77611 1.70618 -OH2 21.91776 -8.12016 7.80796 -H1 22.58947 -7.49040 7.45554 -H2 22.39888 -8.48293 8.58153 -OH2 20.13141 -7.05191 0.98096 -H1 19.19190 -6.95519 1.24231 -H2 20.49374 -6.20704 1.32873 -OH2 16.21147 -20.54720 9.31653 -H1 15.40238 -20.05675 9.12586 -H2 15.86716 -21.46272 9.28726 -OH2 15.98601 -8.56610 7.64845 -H1 16.32285 -9.42311 7.96538 -H2 16.27986 -7.98182 8.35846 -OH2 21.77664 -10.07751 -4.97784 -H1 21.94763 -10.97541 -5.31703 -H2 21.27228 -10.28202 -4.15907 -OH2 20.63485 -10.33017 -2.51975 -H1 21.16637 -10.97474 -2.00983 -H2 20.79480 -9.49429 -2.03556 -OH2 23.73918 -8.00928 -1.96954 -H1 22.80648 -8.17041 -1.72636 -H2 23.73444 -8.22497 -2.92233 -OH2 22.97096 -19.05829 0.54796 -H1 23.80402 -19.34377 0.98814 -H2 22.35715 -19.29282 1.27353 -OH2 23.02127 -18.04538 9.29880 -H1 22.92077 -18.05352 10.25762 -H2 23.90463 -18.42675 9.21057 -OH2 21.07511 -7.78966 -1.49005 -H1 21.12506 -6.91486 -1.92850 -H2 20.71771 -7.53886 -0.60940 -OH2 19.55266 -20.82198 -2.19213 -H1 19.50741 -20.03100 -1.62230 -H2 20.36120 -21.24738 -1.85304 -OH2 17.91348 -10.50200 -3.37505 -H1 18.80572 -10.28028 -3.05194 -H2 18.05144 -11.46379 -3.54123 -OH2 15.85897 -18.07019 -3.82498 -H1 16.02397 -17.13102 -3.58952 -H2 15.41731 -17.96877 -4.67188 -OH2 16.95546 -22.99576 4.64699 -H1 16.81544 -22.97576 3.67599 -H2 16.78496 -23.92268 4.86073 -OH2 16.03082 -8.92740 0.66708 -H1 15.24073 -8.97507 1.21475 -H2 15.75075 -8.33761 -0.07452 -OH2 15.31460 -6.16672 12.40190 -H1 15.99154 -6.44664 13.06076 -H2 14.98820 -7.03060 12.10142 -OH2 19.53517 -7.78569 13.76447 -H1 20.33089 -8.25212 14.05274 -H2 19.38784 -8.20571 12.88905 -OH2 23.91762 -8.42193 -4.78683 -H1 23.10894 -8.97221 -4.88830 -H2 24.59983 -9.12287 -4.68556 -OH2 15.02743 -12.59094 13.22359 -H1 15.08601 -13.55695 13.05021 -H2 14.32802 -12.32352 12.58806 -OH2 21.76298 -12.63408 12.63129 -H1 21.50347 -12.09867 11.84364 -H2 21.71327 -13.54365 12.26984 -OH2 15.91874 -15.17120 12.73547 -H1 16.71385 -15.47063 12.27620 -H2 16.12056 -15.32181 13.68063 -OH2 20.95510 -14.47965 -1.99243 -H1 20.30889 -14.65671 -1.29084 -H2 20.36057 -14.42004 -2.76257 -OH2 19.90728 -16.38378 10.03776 -H1 19.18953 -15.71475 10.12539 -H2 19.59818 -16.80881 9.20083 -OH2 21.57709 -16.46193 -4.33303 -H1 21.55079 -16.01571 -5.20289 -H2 22.20835 -15.92652 -3.84941 -OH2 20.38233 -18.90235 11.00081 -H1 20.44656 -19.54030 10.26112 -H2 20.22712 -18.06399 10.51155 -OH2 20.75025 -20.67728 8.79203 -H1 21.20887 -20.13035 8.11951 -H2 19.84306 -20.66599 8.41841 -OH2 22.89311 -15.08556 8.99211 -H1 22.57890 -15.96549 8.74259 -H2 22.23127 -14.50305 8.55234 -OH2 18.77117 -18.39984 13.20945 -H1 17.96532 -18.90229 12.96363 -H2 19.25799 -18.42210 12.35799 -OH2 21.35105 -23.35082 8.71710 -H1 21.22789 -22.39895 8.92981 -H2 20.62888 -23.46108 8.08089 -OH2 22.54013 -18.86667 12.63309 -H1 22.18102 -19.35104 13.39414 -H2 21.75748 -18.89238 12.03912 -OH2 16.75187 -20.19389 12.68007 -H1 16.83433 -20.89779 12.00537 -H2 16.83454 -20.70962 13.50967 -OH2 22.23689 -22.27752 13.53553 -H1 22.05824 -22.52011 12.62435 -H2 21.53668 -21.61104 13.71354 -OH2 21.87465 -5.40375 -2.84011 -H1 22.69258 -5.80237 -3.15453 -H2 21.79204 -4.65142 -3.45739 -OH2 15.22340 -10.77684 -3.58559 -H1 16.18753 -10.61554 -3.45079 -H2 15.24810 -11.50006 -4.24806 -OH2 14.06909 -5.57065 1.59065 -H1 13.45365 -5.96793 0.93857 -H2 14.23594 -6.35204 2.16333 -OH2 14.51510 -7.65540 3.32036 -H1 14.14459 -8.40612 3.81273 -H2 15.03466 -7.22917 4.02432 -OH2 14.68359 -14.35050 5.97059 -H1 14.76621 -14.58125 5.02218 -H2 15.55625 -14.66876 6.31049 -OH2 14.29746 -19.17678 11.94088 -H1 15.22073 -19.44597 12.12970 -H2 13.84581 -20.04050 12.01422 -OH2 15.53404 -20.62730 4.90910 -H1 16.01879 -21.47926 4.92724 -H2 16.17302 -20.04518 5.33469 -OH2 13.71055 -17.83273 5.58015 -H1 14.49438 -17.82762 4.99524 -H2 14.01442 -17.27015 6.30097 -OH2 14.22617 -21.76045 -0.33663 -H1 13.27771 -21.61423 -0.16160 -H2 14.42738 -20.96814 -0.87881 -OH2 14.48878 -22.46217 8.46487 -H1 13.64726 -22.73202 8.86094 -H2 14.18042 -21.93731 7.70525 -OH2 16.35321 -9.17624 12.24503 -H1 15.45268 -9.14177 11.87156 -H2 16.21107 -9.68684 13.05100 -OH2 19.34939 -8.35283 8.69140 -H1 19.15452 -7.42343 8.45337 -H2 20.27517 -8.38179 8.36403 -OH2 16.56752 -5.38158 8.66386 -H1 15.80029 -4.89115 8.29492 -H2 16.54939 -5.06850 9.57383 -OH2 19.19761 -5.69618 7.95273 -H1 18.24514 -5.55679 8.15056 -H2 19.27415 -5.22030 7.09966 -OH2 23.48872 -6.20140 6.69771 -H1 23.09530 -5.76592 5.92101 -H2 23.92603 -5.45608 7.14710 -OH2 16.03251 -6.76021 5.52878 -H1 16.03087 -7.31908 6.33542 -H2 16.84578 -7.12345 5.10605 -OH2 18.16136 -8.01596 4.45727 -H1 18.02836 -8.95820 4.71831 -H2 19.08272 -7.87930 4.76773 -OH2 20.77255 -7.78732 5.36016 -H1 20.85874 -8.72590 5.09220 -H2 21.17415 -7.85167 6.25406 -OH2 16.72211 -23.11293 1.89705 -H1 16.25455 -23.40598 1.10623 -H2 17.51699 -23.70078 1.92623 -OH2 16.08871 -23.19509 -1.90540 -H1 16.40411 -22.50301 -2.52382 -H2 15.44127 -22.69658 -1.36653 -OH2 21.56644 -22.81266 1.33369 -H1 21.94561 -22.17230 1.96032 -H2 21.16957 -23.43234 1.96053 -OH2 15.42659 -7.23820 -1.42310 -H1 14.67141 -7.30819 -2.03332 -H2 15.61931 -6.28102 -1.52672 -OH2 17.42057 -21.58831 -3.79488 -H1 17.87347 -22.29178 -4.29946 -H2 18.14789 -21.26326 -3.22114 -OH2 22.12818 -21.38501 -0.87504 -H1 21.87881 -21.98442 -0.12477 -H2 22.25961 -20.54111 -0.40358 -OH2 16.70713 -22.92961 11.56659 -H1 16.13642 -23.69284 11.77293 -H2 17.40796 -23.08461 12.22698 -OH2 18.58527 -23.58422 13.50452 -H1 19.54936 -23.56619 13.50625 -H2 18.39957 -24.51904 13.66837 -OH2 17.17835 -6.67068 -4.41293 -H1 16.93684 -6.95731 -3.52030 -H2 18.00832 -7.18169 -4.56037 -OH2 -12.20928 4.86379 2.23893 -H1 -12.29031 5.73202 1.78533 -H2 -12.50960 4.26243 1.55494 -OH2 -13.00071 4.14518 5.56530 -H1 -13.21579 3.41659 6.16748 -H2 -13.14548 3.76311 4.68865 -OH2 -20.89498 3.58959 6.93984 -H1 -20.82002 2.76224 7.44768 -H2 -19.97142 3.87472 6.88691 -OH2 -9.22124 7.11067 3.84947 -H1 -10.08207 6.79274 4.13234 -H2 -8.98091 7.74513 4.55025 -OH2 -19.65001 8.21729 5.29583 -H1 -19.87581 7.30280 5.02212 -H2 -18.67816 8.14159 5.37245 -OH2 -22.98236 1.88832 0.97802 -H1 -23.30212 2.66136 1.46930 -H2 -23.77107 1.58353 0.51199 -OH2 -22.52164 3.73863 3.27626 -H1 -22.15476 2.85587 3.49074 -H2 -21.75674 4.21175 2.92963 -OH2 -12.00267 12.13798 4.24716 -H1 -11.63141 11.52129 3.58266 -H2 -12.50442 11.54071 4.81089 -OH2 -14.79954 6.53448 5.95880 -H1 -14.31322 5.89226 5.41660 -H2 -14.07194 6.79651 6.56266 -OH2 -11.62886 0.93747 5.88845 -H1 -11.45825 -0.01520 6.03092 -H2 -11.49929 1.01069 4.93696 -OH2 -18.16460 -1.05892 3.32614 -H1 -18.03820 -0.22994 2.81898 -H2 -18.68684 -1.58143 2.67438 -OH2 -21.72927 1.20198 3.98063 -H1 -21.04537 0.66613 4.42634 -H2 -21.63521 0.86702 3.06677 -OH2 -16.80315 2.76382 3.68667 -H1 -15.94253 2.32416 3.82905 -H2 -17.20832 2.16738 3.02002 -OH2 -5.49593 -0.69870 9.28462 -H1 -6.08810 -0.02550 8.89378 -H2 -5.12812 -0.22438 10.05053 -OH2 -19.31738 -2.04788 7.49567 -H1 -19.66253 -1.49252 6.77106 -H2 -20.07064 -2.02387 8.12579 -OH2 -12.62208 7.19428 0.74752 -H1 -12.48180 7.47055 -0.17219 -H2 -12.94079 8.03966 1.13176 -OH2 -16.72248 5.49020 7.58464 -H1 -17.27627 6.23547 7.90730 -H2 -16.04100 5.98016 7.07289 -OH2 -8.95605 -1.88344 4.57155 -H1 -9.88620 -2.08132 4.81987 -H2 -8.97676 -0.92432 4.54585 -OH2 -19.85072 -0.36167 5.33083 -H1 -19.26712 0.26130 5.81392 -H2 -19.21648 -0.69611 4.65241 -OH2 -18.31047 7.64969 8.50903 -H1 -18.32318 8.61081 8.32059 -H2 -19.25846 7.53092 8.73910 -OH2 -22.43807 7.23830 -0.74423 -H1 -23.39601 7.36398 -0.83954 -H2 -22.14029 8.08727 -0.37920 -OH2 -8.78911 9.06984 5.94359 -H1 -9.75817 9.12176 6.11490 -H2 -8.58465 10.00567 5.73435 -OH2 -8.50919 -3.11283 7.50771 -H1 -9.22091 -2.57287 7.13500 -H2 -7.73415 -2.75583 7.04877 -OH2 -15.82503 -5.04705 5.04100 -H1 -16.15143 -5.96830 4.95892 -H2 -16.65648 -4.59502 5.31279 -OH2 -10.80699 10.71838 2.16901 -H1 -10.34844 9.88006 1.91628 -H2 -10.04266 11.34212 2.13935 -OH2 -9.54836 8.42541 1.36312 -H1 -9.38728 7.77861 0.65792 -H2 -9.29913 7.91762 2.16091 -OH2 -7.76945 7.04619 9.58191 -H1 -7.78240 6.47640 8.78501 -H2 -7.68269 7.94196 9.18446 -OH2 -13.63282 3.60628 -1.00827 -H1 -13.58156 4.55645 -0.84917 -H2 -12.76240 3.27024 -0.73665 -OH2 -6.13434 3.37283 7.90420 -H1 -6.74888 4.12671 7.77581 -H2 -5.61825 3.39056 7.08844 -OH2 -10.23905 2.44783 9.59632 -H1 -10.19286 2.90476 10.46695 -H2 -10.02565 3.18841 9.01570 -OH2 -18.32622 4.74698 2.33578 -H1 -18.50131 4.43032 1.42526 -H2 -17.70653 4.07410 2.67587 -OH2 -16.85730 8.32662 4.92677 -H1 -16.77009 8.33672 3.95383 -H2 -16.14387 7.71867 5.20327 -OH2 -18.11193 3.71369 5.98495 -H1 -17.57349 3.55566 5.17618 -H2 -17.55396 4.35291 6.48186 -OH2 -11.39152 9.17429 6.67597 -H1 -11.60615 9.92333 7.26336 -H2 -11.90360 8.43850 7.06322 -OH2 -16.74972 8.10212 10.70459 -H1 -17.36553 8.76098 11.09831 -H2 -17.27881 7.82478 9.92535 -OH2 -20.04397 3.80872 10.30425 -H1 -19.93415 4.64870 10.80245 -H2 -20.93334 3.95661 9.93115 -OH2 -13.25521 9.81929 1.46291 -H1 -12.37652 10.14872 1.74606 -H2 -13.61428 10.59507 1.01313 -OH2 -18.71592 9.86346 11.40234 -H1 -18.79486 10.15370 10.47218 -H2 -19.64390 9.61375 11.61941 -OH2 -7.29542 -4.66447 -2.24586 -H1 -8.10554 -4.59150 -1.69023 -H2 -7.36782 -3.88886 -2.80291 -OH2 -19.11124 3.99172 -0.30665 -H1 -19.64046 4.64858 -0.81442 -H2 -19.74548 3.27222 -0.21344 -OH2 -6.20061 9.59110 -3.66418 -H1 -6.02177 10.55111 -3.54821 -H2 -5.30893 9.25233 -3.79083 -OH2 -23.04407 6.15933 8.82732 -H1 -23.53587 6.09118 7.99973 -H2 -23.00794 5.22939 9.12376 -OH2 -23.09069 9.03969 5.53713 -H1 -22.16297 8.76489 5.51059 -H2 -23.04765 9.67631 6.27470 -OH2 -5.19375 9.91798 11.52168 -H1 -5.34496 8.95878 11.45311 -H2 -6.09384 10.22821 11.75842 -OH2 -14.35077 9.19827 10.07996 -H1 -14.37792 10.06201 10.54812 -H2 -15.23384 8.83886 10.32201 -OH2 -13.49759 12.81587 -0.00565 -H1 -13.79099 12.86446 -0.93115 -H2 -13.80673 13.67124 0.34854 -OH2 -20.19082 11.76050 1.93873 -H1 -19.99806 11.41248 2.83608 -H2 -20.64483 11.00134 1.52077 -OH2 -10.76493 12.34071 -3.25699 -H1 -10.26828 11.58647 -3.64635 -H2 -10.62135 12.19484 -2.29812 -OH2 -10.87085 12.21757 -0.48629 -H1 -11.81743 12.34386 -0.25551 -H2 -10.58108 11.63318 0.23114 -OH2 -8.27897 1.10973 11.88097 -H1 -8.57394 1.34035 10.99097 -H2 -8.22601 0.13580 11.80569 -OH2 -20.89861 7.75070 9.39559 -H1 -20.79741 7.53965 10.33641 -H2 -21.71858 7.25385 9.17356 -OH2 -18.27813 -3.96838 5.77446 -H1 -19.09349 -4.04623 5.22856 -H2 -18.56605 -3.27051 6.39766 -OH2 -13.48050 -4.28218 9.13604 -H1 -12.99391 -4.76660 9.83769 -H2 -14.41467 -4.47504 9.35494 -OH2 -10.63491 -0.39432 9.73051 -H1 -11.18403 -0.54735 10.52870 -H2 -10.60040 0.57917 9.67628 -OH2 -9.78563 4.52375 -4.55607 -H1 -9.61926 4.23260 -5.46844 -H2 -8.87841 4.60834 -4.22064 -OH2 -18.20896 1.14103 6.90632 -H1 -18.90911 1.17450 7.59503 -H2 -18.20890 2.06908 6.58190 -OH2 -18.09134 1.20533 1.77310 -H1 -19.06333 1.06234 1.68015 -H2 -17.82330 1.06810 0.83958 -OH2 -14.00040 1.48017 11.89282 -H1 -14.12851 1.15287 12.79634 -H2 -13.02892 1.51398 11.86610 -OH2 -20.39497 1.28665 8.55397 -H1 -20.63637 1.80726 9.33370 -H2 -20.86300 0.44830 8.71639 -OH2 -23.06990 -1.19154 2.16794 -H1 -22.85251 -1.43915 3.09268 -H2 -23.03216 -2.04842 1.71864 -OH2 -22.49517 -0.57598 -1.64341 -H1 -22.00248 0.09491 -2.15199 -H2 -23.04619 -0.95990 -2.35294 -OH2 -12.99435 2.23478 7.89019 -H1 -12.52545 1.72261 7.18839 -H2 -12.28045 2.34062 8.52825 -OH2 -15.67328 -2.11641 2.82098 -H1 -16.55092 -1.79160 3.11659 -H2 -15.08456 -1.72660 3.48221 -OH2 -20.66036 0.48481 1.42093 -H1 -21.51152 0.82883 1.06860 -H2 -20.72331 -0.46149 1.20238 -OH2 -17.28368 0.75461 -0.84177 -H1 -16.34155 0.81402 -0.64586 -H2 -17.33378 1.18648 -1.71399 -OH2 -11.38618 -1.82374 5.90378 -H1 -11.80334 -1.82953 6.79594 -H2 -12.10404 -2.27935 5.40858 -OH2 -17.81302 1.46863 -3.47309 -H1 -18.61386 1.11437 -3.06443 -H2 -18.11141 1.36666 -4.42046 -OH2 -7.80310 13.57818 12.53083 -H1 -7.53529 13.97767 11.68321 -H2 -7.03032 13.79621 13.09183 -OH2 -20.15903 6.07368 11.93506 -H1 -19.47869 6.19419 12.62527 -H2 -20.95744 6.35716 12.41049 -OH2 -14.31360 1.25150 4.10463 -H1 -13.87519 1.14856 3.24071 -H2 -13.97225 0.48266 4.57163 -OH2 -19.57720 -2.33382 1.32452 -H1 -20.14792 -3.10546 1.53959 -H2 -19.22279 -2.60025 0.46631 -OH2 -15.66618 0.38384 7.30633 -H1 -16.58893 0.64628 7.09461 -H2 -15.16491 1.06563 6.82081 -OH2 -15.37634 6.37812 -1.31149 -H1 -15.94181 5.67233 -1.68241 -H2 -15.66896 6.39075 -0.37159 -OH2 -7.95169 5.38419 7.34950 -H1 -7.37558 5.88222 6.73175 -H2 -8.79240 5.31413 6.84669 -OH2 -13.71344 6.37531 10.02198 -H1 -13.39013 6.17699 10.90948 -H2 -13.98014 7.30871 10.09591 -OH2 -19.83580 5.59342 4.48447 -H1 -19.30842 5.42717 3.67470 -H2 -19.58101 4.84254 5.03542 -OH2 -13.03144 7.56862 -2.06887 -H1 -13.35735 8.49288 -1.94851 -H2 -13.83708 7.07396 -1.80192 -OH2 -22.88188 3.65893 9.99737 -H1 -22.84022 3.40946 10.93929 -H2 -23.70231 3.22342 9.70544 -OH2 -15.82194 3.65137 12.09153 -H1 -16.49209 3.30498 11.47216 -H2 -15.05147 3.09163 11.88169 -OH2 -11.60127 8.72885 10.12189 -H1 -12.54126 8.93419 9.96102 -H2 -11.48616 9.11732 11.01533 -OH2 -5.53415 7.02024 11.14123 -H1 -6.44538 7.12977 10.79252 -H2 -5.04680 6.90726 10.29513 -OH2 -7.40802 9.84900 -1.12760 -H1 -7.89018 9.05924 -0.85443 -H2 -7.09568 9.60978 -2.01902 -OH2 -10.30786 4.72160 5.99492 -H1 -11.27877 4.67935 5.86522 -H2 -10.00224 4.24945 5.21401 -OH2 -17.42524 9.03968 2.13474 -H1 -17.16134 9.90847 1.76951 -H2 -18.36988 9.05193 1.94166 -OH2 -21.90761 3.77145 -3.50681 -H1 -21.22344 4.31347 -3.05646 -H2 -22.69523 4.24075 -3.20126 -OH2 -16.54682 6.58490 1.18721 -H1 -16.70567 7.49353 1.51106 -H2 -17.19582 6.07624 1.70314 -OH2 -15.63676 10.81666 7.81814 -H1 -15.04001 11.56261 7.58779 -H2 -15.04534 10.26223 8.35108 -OH2 -17.55136 11.70054 1.01521 -H1 -18.49320 11.87850 1.20502 -H2 -17.13556 12.53516 1.32830 -OH2 -12.56815 6.78390 7.58048 -H1 -12.91799 6.57064 8.47446 -H2 -11.75815 6.25773 7.56361 -OH2 -9.68590 7.96026 -3.21052 -H1 -9.40789 7.56474 -2.35870 -H2 -10.60959 7.67079 -3.26572 -OH2 -9.49529 11.24874 9.76956 -H1 -10.33638 10.94752 9.37596 -H2 -9.30998 12.03179 9.20501 -OH2 -5.43285 12.19970 -3.13013 -H1 -4.77915 12.93073 -3.14147 -H2 -6.24028 12.74240 -3.01236 -OH2 -21.25359 -1.64516 9.49794 -H1 -22.03014 -1.28373 9.95920 -H2 -21.13966 -2.48419 9.99151 -OH2 -8.80246 6.68803 -0.86533 -H1 -9.25009 5.83675 -0.81049 -H2 -7.86887 6.42401 -0.68947 -OH2 -21.77139 10.35903 7.66222 -H1 -21.40702 9.60442 8.15762 -H2 -21.63040 11.09391 8.27725 -OH2 -15.86501 8.89552 -4.86112 -H1 -15.86969 8.02297 -5.29940 -H2 -16.35016 8.69770 -4.03544 -OH2 -17.11742 8.49211 -2.43153 -H1 -16.45576 7.96482 -1.94880 -H2 -16.98983 9.38916 -2.04806 -OH2 -20.60334 5.63822 -1.93106 -H1 -21.29651 6.15302 -1.44827 -H2 -20.17925 6.39030 -2.39660 -OH2 -12.58620 -1.78529 8.29301 -H1 -11.89053 -1.48025 8.90491 -H2 -12.84058 -2.66158 8.65306 -OH2 -14.13291 10.03191 -1.79960 -H1 -15.04884 10.33465 -1.63565 -H2 -13.73960 10.86394 -2.11567 -OH2 -13.71443 -2.64157 0.98764 -H1 -14.42675 -2.44641 1.62698 -H2 -13.20293 -1.80028 1.06626 -OH2 -16.64941 11.06031 -1.52080 -H1 -16.65085 11.91563 -2.00791 -H2 -16.99902 11.33988 -0.64731 -OH2 -18.18265 -1.90260 -1.97630 -H1 -18.04358 -1.08355 -1.47678 -H2 -17.29226 -2.29487 -1.88205 -OH2 -8.09700 -1.35891 10.57307 -H1 -8.93559 -1.28833 10.07892 -H2 -7.43577 -1.20511 9.87806 -OH2 -19.76894 7.94563 -3.20081 -H1 -18.96503 8.35051 -2.81619 -H2 -19.35502 7.47264 -3.95021 -OH2 -21.43584 1.04261 -3.50862 -H1 -21.61679 2.00362 -3.51792 -H2 -21.81146 0.73655 -4.34212 -OH2 -8.11421 11.79672 5.92526 -H1 -8.28703 12.49400 5.25240 -H2 -7.13839 11.90546 6.03356 -OH2 -20.73644 -4.19692 4.60541 -H1 -20.88563 -4.34363 3.64735 -H2 -21.09459 -5.03503 4.98261 -OH2 -21.64054 9.81464 0.48659 -H1 -22.48718 10.02821 0.88609 -H2 -21.62365 10.39436 -0.30498 -OH2 -22.28409 12.72116 12.58376 -H1 -21.54236 12.55877 13.20215 -H2 -22.93906 12.11236 12.97636 -OH2 -18.06080 10.96931 13.82959 -H1 -17.23622 10.48041 13.97932 -H2 -18.29659 10.63973 12.93752 -OH2 -13.80635 10.71504 -4.95831 -H1 -14.48961 10.01629 -4.83372 -H2 -13.04234 10.18764 -5.26114 -OH2 -11.57597 9.58704 12.70986 -H1 -11.81492 8.73778 13.15048 -H2 -10.80248 9.87521 13.23893 -OH2 -9.45393 10.32837 -4.56936 -H1 -9.39193 9.49073 -4.06182 -H2 -8.67277 10.28114 -5.15399 -OH2 -22.84273 6.05810 12.93424 -H1 -22.73418 5.09875 12.82307 -H2 -23.23462 6.32178 12.08872 -OH2 -18.36684 6.16246 -4.69273 -H1 -17.98026 5.73930 -3.90455 -H2 -17.55933 6.25318 -5.24458 -OH2 -16.05088 6.43957 12.74146 -H1 -16.21890 6.92042 11.89934 -H2 -15.76965 5.56120 12.42217 -OH2 -12.55807 7.60836 -4.78167 -H1 -12.85342 7.53820 -3.85144 -H2 -12.71764 6.70489 -5.12027 -OH2 -10.35241 6.27174 10.12197 -H1 -9.44632 6.62656 10.00395 -H2 -10.86972 7.10579 10.08572 -OH2 -22.12637 3.28529 12.69682 -H1 -21.23014 3.02353 12.45279 -H2 -22.02908 3.41774 13.66564 -OH2 -17.29206 4.52026 -2.34387 -H1 -17.80600 4.42992 -1.51807 -H2 -17.40290 3.64569 -2.73654 -OH2 -17.59221 2.38253 10.32015 -H1 -18.43512 2.87100 10.19539 -H2 -17.02817 2.79300 9.62704 -OH2 -12.72940 4.84887 13.25496 -H1 -11.81270 4.55953 13.15160 -H2 -13.07783 4.17350 13.86288 -OH2 -6.65891 5.19484 -4.49109 -H1 -6.83789 4.73314 -5.32461 -H2 -6.83257 6.12178 -4.74625 -OH2 -16.84706 -1.76241 8.72568 -H1 -16.40963 -1.37700 7.94488 -H2 -17.76830 -1.85561 8.39559 -OH2 -15.59407 3.13937 8.69197 -H1 -14.67192 3.01371 8.39454 -H2 -15.79746 4.03864 8.34951 -OH2 -11.19586 1.26759 13.58097 -H1 -10.95353 0.35178 13.77964 -H2 -10.32400 1.65749 13.40853 -OH2 -9.82477 4.15850 11.71529 -H1 -10.12257 4.95654 11.21568 -H2 -8.84794 4.27671 11.65001 -OH2 -19.03743 0.63002 13.16790 -H1 -19.79519 0.01101 13.07367 -H2 -18.97004 1.01532 12.28919 -OH2 -16.30244 -4.58393 9.12790 -H1 -16.57643 -3.65834 8.98673 -H2 -17.03947 -5.07598 8.70718 -OH2 -12.30407 -1.20118 11.75269 -H1 -13.08370 -1.65174 12.09632 -H2 -11.60575 -1.61378 12.30854 -OH2 -10.53777 -2.32365 13.56942 -H1 -10.56867 -3.30405 13.49938 -H2 -10.81141 -2.17630 14.50032 -OH2 -21.06209 -1.30905 12.93148 -H1 -21.03228 -2.11200 12.36886 -H2 -20.91014 -1.72785 13.80827 -OH2 -16.12692 -5.12135 11.80579 -H1 -15.57777 -5.92885 11.75164 -H2 -16.27236 -4.95070 10.85394 -OH2 -15.58604 -3.44101 13.85893 -H1 -15.78830 -4.02800 13.09528 -H2 -16.27803 -2.74730 13.76867 -OH2 -16.07030 13.43341 -2.84500 -H1 -15.13256 13.17144 -2.91075 -H2 -16.09222 14.14547 -3.51280 -OH2 -22.27360 8.38810 -4.30923 -H1 -21.47150 8.30285 -3.74656 -H2 -22.41399 7.46929 -4.61188 -OH2 -23.29903 11.09409 3.47173 -H1 -23.37721 10.24390 3.93575 -H2 -22.69801 11.57171 4.08194 -OH2 -5.49438 12.27332 6.38233 -H1 -5.33737 12.28852 7.33799 -H2 -4.57979 12.31831 6.03847 -OH2 -6.03206 11.75200 9.25239 -H1 -6.53294 10.99474 8.89169 -H2 -5.37952 11.28159 9.79674 -OH2 -7.56555 7.47616 14.01266 -H1 -8.39393 7.58642 14.51898 -H2 -7.02635 8.21507 14.36397 -OH2 -6.18289 5.90611 -0.10795 -H1 -5.39417 6.46094 -0.24806 -H2 -5.82855 5.26014 0.52591 -OH2 -5.77404 6.64158 6.17336 -H1 -5.37108 6.34952 5.34422 -H2 -5.84249 7.59763 6.02625 -OH2 -7.68046 9.54263 8.49863 -H1 -8.40810 10.03638 8.92365 -H2 -8.01505 9.42037 7.58568 -OH2 -23.22692 4.54424 5.84002 -H1 -23.12897 4.31558 4.89034 -H2 -22.31699 4.38049 6.16967 -OH2 -7.10960 4.49727 11.63008 -H1 -6.51578 3.72380 11.49671 -H2 -6.56858 5.22763 11.28723 -OH2 -5.74869 2.16047 11.51932 -H1 -6.62065 1.74895 11.67341 -H2 -5.15774 1.41507 11.75774 -OH2 -8.03319 -2.16563 -4.29755 -H1 -7.08271 -1.95243 -4.64394 -H2 -8.49909 -2.01618 -5.22624 -OH2 -7.50790 1.15273 8.73009 -H1 -8.40372 1.48705 8.62614 -H2 -6.97136 1.91586 8.41613 -OH2 -23.10267 -0.35454 11.32813 -H1 -22.40203 -0.64596 11.94685 -H2 -23.87657 -0.31064 11.92534 -OH2 -5.32304 -4.46770 13.62932 -H1 -4.72019 -5.10268 13.18712 -H2 -5.37533 -3.74678 12.96253 -OH2 -22.15223 -1.84594 4.68853 -H1 -21.74261 -2.72972 4.77960 -H2 -21.46090 -1.28244 5.07249 -OH2 -23.33229 1.54300 6.30312 -H1 -22.74466 1.28998 5.57031 -H2 -23.11038 2.47542 6.42217 -OH2 -5.93035 -2.62088 11.76486 -H1 -6.76404 -2.10558 11.74202 -H2 -6.10949 -3.23361 11.02224 -OH2 -23.11873 -2.79896 -0.32745 -H1 -24.00948 -2.77600 -0.70725 -H2 -22.78119 -1.91117 -0.61804 -OH2 -8.78857 12.41864 1.88621 -H1 -8.06389 12.37791 1.22652 -H2 -8.36795 12.88982 2.62137 -OH2 24.25815 -4.02988 8.22963 -H1 23.36097 -4.21173 8.58812 -H2 24.15993 -3.13052 7.89722 -OH2 -21.28116 9.20725 12.09100 -H1 -22.09413 9.53879 11.68698 -H2 -21.57446 9.04071 13.00883 -OH2 -18.24408 10.45811 8.64284 -H1 -18.54644 11.35299 8.38069 -H2 -17.30262 10.54172 8.38276 -OH2 -14.29664 11.63412 11.38719 -H1 -14.15610 11.34944 12.31538 -H2 -13.46058 12.12030 11.21933 -OH2 -11.99031 13.09351 11.01729 -H1 -11.26763 12.60393 10.59995 -H2 -11.54220 13.43106 11.82332 -OH2 -6.88046 -4.58153 10.02651 -H1 -7.38485 -4.22671 9.27818 -H2 -6.56839 -5.44108 9.66926 -OH2 -21.30855 13.46400 8.67632 -H1 -22.14185 13.88470 8.37476 -H2 -21.25945 13.80122 9.58019 -OH2 -18.64511 13.10456 7.91543 -H1 -19.58731 13.30300 8.11082 -H2 -18.51937 13.59910 7.07954 -OH2 -13.97522 12.84427 6.99504 -H1 -14.43392 13.25964 6.23924 -H2 -13.84181 13.61043 7.59021 -OH2 -11.63601 11.64118 7.96780 -H1 -12.46606 12.02558 7.62104 -H2 -10.98981 12.32050 7.70379 -OH2 -9.22976 13.29260 7.95046 -H1 -9.06957 14.23102 7.71252 -H2 -8.81235 12.83190 7.18877 -OH2 -21.57912 12.14724 5.35501 -H1 -21.75129 11.74166 6.22503 -H2 -20.75094 11.68947 5.09168 -OH2 -19.45989 10.77931 4.42234 -H1 -19.58462 9.84664 4.71361 -H2 -18.54995 10.95372 4.74361 -OH2 -16.82883 11.11490 5.33555 -H1 -16.71878 10.17350 5.09616 -H2 -16.49387 11.08835 6.25294 -OH2 -13.48233 -3.05064 4.63068 -H1 -14.22605 -3.67494 4.67845 -H2 -12.92168 -3.43944 3.94084 -OH2 -8.49210 -5.05189 4.07926 -H1 -8.11544 -4.24882 4.46672 -H2 -9.35381 -4.71857 3.75750 -OH2 -21.11099 -4.55570 1.87495 -H1 -21.96672 -4.71688 1.45516 -H2 -20.69368 -5.44485 1.79012 -OH2 -22.15501 -4.56970 -2.24645 -H1 -21.63535 -4.14700 -2.95263 -H2 -22.33899 -3.81254 -1.66454 -OH2 -16.38066 -4.77801 1.96261 -H1 -16.06720 -3.89018 1.74247 -H2 -16.37686 -4.72991 2.92813 -OH2 -11.13851 -4.56635 3.30968 -H1 -11.28469 -4.52875 2.35784 -H2 -11.43939 -5.46679 3.54742 -OH2 -9.64617 -4.56363 -0.74296 -H1 -10.41029 -3.98835 -0.84128 -H2 -10.06491 -5.42614 -0.55731 -OH2 -21.77026 11.61919 -1.62295 -H1 -22.70092 11.32103 -1.71338 -H2 -21.86894 12.57229 -1.86588 -OH2 -20.19890 -2.89101 -3.74770 -H1 -19.63281 -3.47512 -4.28803 -H2 -19.55829 -2.53865 -3.09455 -OH2 -15.53975 -2.14872 -1.09841 -H1 -15.04052 -2.81073 -0.59935 -H2 -14.99229 -1.37637 -0.91753 -OH2 -13.49972 12.48531 -2.92506 -H1 -12.54275 12.65761 -3.05274 -H2 -13.66624 11.93574 -3.72815 -OH2 -6.79754 12.30317 -0.04902 -H1 -6.95745 11.40302 -0.42194 -H2 -6.93656 12.85632 -0.84549 -OH2 -21.09143 -3.69103 11.45943 -H1 -21.66547 -4.44006 11.74890 -H2 -20.26343 -3.97445 11.90240 -OH2 -19.11217 -4.59066 13.18510 -H1 -18.23431 -4.94275 12.96856 -H2 -19.51769 -5.35819 13.64233 -OH2 -20.42282 12.26261 -4.39925 -H1 -20.72278 11.96218 -3.52727 -H2 -19.64231 11.67633 -4.54661 -OH2 -10.52631 -5.06494 13.26679 -H1 -10.63868 -5.56151 14.10793 -H2 -9.57321 -5.21661 13.08409 -OH2 -7.80895 10.85486 11.98991 -H1 -8.41804 10.85660 11.22294 -H2 -7.81458 11.80495 12.22229 -OH2 9.86494 7.26654 3.87805 -H1 9.07030 6.80690 4.17247 -H2 10.01738 7.89970 4.60625 -OH2 6.84659 12.05449 4.18298 -H1 7.33941 11.47021 3.55752 -H2 6.30509 11.40306 4.63900 -OH2 12.94281 -1.99833 6.74075 -H1 13.20418 -1.29060 7.36151 -H2 13.42874 -1.73906 5.93819 -OH2 7.04109 0.78349 5.80875 -H1 7.77248 0.19001 5.99689 -H2 7.42414 1.37279 5.13999 -OH2 13.46649 -0.37198 8.97954 -H1 12.73753 0.23017 8.71355 -H2 13.41150 -0.30681 9.94291 -OH2 9.65901 -1.84297 3.99674 -H1 9.34692 -1.79587 4.90904 -H2 10.31001 -1.12283 3.97985 -OH2 -3.74409 7.55541 -0.34773 -H1 -3.81368 7.84907 -1.25971 -H2 -2.85214 7.88834 -0.11399 -OH2 10.04401 9.12772 6.01985 -H1 9.06589 9.13052 6.15788 -H2 10.19219 10.06476 5.78013 -OH2 10.41489 -2.96709 7.63444 -H1 9.66894 -2.52624 7.17932 -H2 11.18609 -2.62165 7.13653 -OH2 8.36784 10.61123 2.47035 -H1 8.79104 9.83919 2.05389 -H2 8.97103 11.32606 2.17302 -OH2 9.95752 8.49210 1.37361 -H1 9.57256 7.76887 0.86548 -H2 10.05740 8.08506 2.25895 -OH2 11.14624 7.00674 9.62082 -H1 11.01040 6.44546 8.82557 -H2 11.18670 7.89956 9.20907 -OH2 12.88597 3.61723 7.91977 -H1 12.13727 4.25165 7.83273 -H2 13.40277 3.86788 7.12058 -OH2 9.01355 2.24966 9.73130 -H1 8.85434 3.01531 10.31583 -H2 8.31482 2.42062 9.04860 -OH2 7.44550 9.19320 6.70681 -H1 7.17962 9.84163 7.37810 -H2 7.11941 8.34587 7.08269 -OH2 2.01813 8.12195 10.60443 -H1 1.40769 8.74358 11.06336 -H2 1.52942 7.98437 9.78164 -OH2 -1.19467 3.84910 10.33953 -H1 -1.09316 4.74254 10.72278 -H2 -2.08633 3.91912 9.94591 -OH2 0.08262 9.84493 11.45183 -H1 0.10051 10.17891 10.52446 -H2 -0.88279 9.79067 11.62970 -OH2 11.85918 -4.99570 -2.05311 -H1 10.95575 -4.75372 -1.75813 -H2 12.30285 -4.13224 -2.01692 -OH2 12.73296 9.51121 -3.70203 -H1 12.98912 10.44972 -3.56615 -H2 13.61198 9.07836 -3.68501 -OH2 -4.37707 6.37386 8.73517 -H1 -4.77600 6.33406 7.84578 -H2 -4.19286 5.43264 8.94064 -OH2 13.76869 9.98191 11.59626 -H1 13.58782 9.02783 11.46925 -H2 12.85641 10.28828 11.80888 -OH2 4.52547 9.16014 10.18147 -H1 4.47761 10.04338 10.60810 -H2 3.62483 8.82075 10.37907 -OH2 5.59844 13.21731 -0.23836 -H1 5.08155 12.96272 -1.02466 -H2 5.03895 13.88263 0.18963 -OH2 7.98092 12.28870 -3.26166 -H1 8.47730 11.51810 -3.60747 -H2 8.06592 12.14519 -2.29410 -OH2 7.99118 12.03944 -0.50656 -H1 7.09533 12.41084 -0.31643 -H2 7.87877 11.15002 -0.13780 -OH2 10.74980 1.20437 11.71185 -H1 10.09157 1.56033 11.08356 -H2 10.76739 0.26300 11.44948 -OH2 -2.31223 8.01953 9.62987 -H1 -1.85100 7.48816 10.29999 -H2 -3.00157 7.40881 9.31362 -OH2 5.29538 -4.56710 9.29001 -H1 5.96006 -5.01931 9.86034 -H2 4.58378 -4.41832 9.93707 -OH2 8.27171 -0.47815 9.82667 -H1 7.59597 -0.55677 10.53720 -H2 8.33151 0.48733 9.69972 -OH2 5.29982 1.78223 12.05304 -H1 4.77077 1.02493 12.38201 -H2 6.14685 1.63126 12.51697 -OH2 -1.54274 1.22168 8.45224 -H1 -1.23277 1.63783 9.26336 -H2 -1.98618 0.40981 8.75561 -OH2 6.88605 2.41431 8.08296 -H1 6.80887 2.00355 7.19962 -H2 6.08627 2.05269 8.51238 -OH2 8.11673 -1.96812 6.24643 -H1 7.50739 -1.96954 7.02581 -H2 7.48202 -1.82014 5.53680 -OH2 11.07202 13.56447 12.54755 -H1 11.29126 13.98147 11.69489 -H2 11.83842 13.82433 13.09453 -OH2 -1.31278 6.21824 11.80782 -H1 -0.64621 6.27450 12.51769 -H2 -2.13673 6.30081 12.32490 -OH2 10.87259 5.40533 7.39356 -H1 11.32507 6.00719 6.77103 -H2 10.04965 5.18892 6.89596 -OH2 5.06883 6.40740 9.93205 -H1 5.29521 6.17478 10.83807 -H2 4.86907 7.36028 10.00244 -OH2 -3.96052 3.89272 9.89203 -H1 -3.95495 3.56109 10.81082 -H2 -4.62771 3.31440 9.48674 -OH2 3.06308 3.56838 12.07125 -H1 2.52364 3.29328 11.30626 -H2 3.91506 3.13561 11.86987 -OH2 7.36446 8.98971 10.05117 -H1 6.40495 9.06213 9.90318 -H2 7.41763 9.23637 10.99658 -OH2 13.34174 1.08993 -2.36084 -H1 12.41629 0.86309 -2.58523 -H2 13.28768 2.07578 -2.39305 -OH2 13.40075 7.20292 11.14336 -H1 12.46145 7.23311 10.85882 -H2 13.81420 6.95247 10.28701 -OH2 11.73301 9.83943 -1.02881 -H1 11.09939 9.22754 -0.62720 -H2 11.82633 9.50790 -1.93831 -OH2 8.69434 4.59210 5.80715 -H1 7.83820 4.80906 5.41533 -H2 8.88487 3.74113 5.36299 -OH2 3.24098 10.75961 8.00329 -H1 3.84132 11.50637 7.79288 -H2 3.84958 10.14040 8.43500 -OH2 6.76420 6.73799 7.76545 -H1 6.09673 6.55119 8.45516 -H2 7.11019 5.85911 7.57992 -OH2 9.21012 7.76643 -3.25229 -H1 9.41748 6.96594 -2.74230 -H2 8.26069 7.84738 -3.06642 -OH2 9.42651 11.20249 9.82843 -H1 8.57947 10.80127 9.54669 -H2 9.47201 11.98396 9.23527 -OH2 13.60063 12.07562 -3.17713 -H1 14.27336 12.66192 -3.57966 -H2 12.87239 12.70430 -2.99089 -OH2 -2.73738 -1.23965 9.37948 -H1 -3.67483 -1.12663 9.13002 -H2 -2.77362 -1.99735 9.97089 -OH2 -2.72520 10.46928 7.94263 -H1 -2.69604 9.52842 8.17489 -H2 -2.06109 10.81957 8.54668 -OH2 3.08636 8.66902 -4.74734 -H1 2.89141 7.79376 -5.13211 -H2 3.14316 8.46795 -3.80089 -OH2 6.45980 -2.09572 8.36478 -H1 7.00350 -1.64362 9.03736 -H2 6.06073 -2.83257 8.85562 -OH2 4.95377 1.00996 9.42489 -H1 5.09989 1.26709 10.35828 -H2 5.00849 0.04796 9.45937 -OH2 10.78157 -1.29378 10.37112 -H1 9.82643 -1.11435 10.21699 -H2 11.00946 -1.67267 9.51052 -OH2 9.21897 2.12372 4.52941 -H1 9.37636 2.03372 3.58504 -H2 9.90665 1.52978 4.90418 -OH2 10.70997 11.85987 5.95060 -H1 10.56008 12.56554 5.28077 -H2 11.69004 11.84893 5.99331 -OH2 -3.54594 12.67716 12.44626 -H1 -2.85287 12.45744 13.11356 -H2 -3.77278 11.78729 12.13406 -OH2 0.64625 10.99415 13.84049 -H1 1.55024 10.71714 14.03564 -H2 0.50799 10.56617 12.96663 -OH2 4.93851 10.65124 -4.92261 -H1 4.22346 9.97640 -4.86091 -H2 5.72188 10.08404 -4.86309 -OH2 7.27456 9.62144 12.72112 -H1 7.08640 8.76832 13.17463 -H2 8.04712 9.94689 13.22655 -OH2 9.40493 10.22295 -4.51524 -H1 9.46899 9.39109 -3.99881 -H2 10.24502 10.22369 -5.00282 -OH2 -3.75810 6.25346 13.15650 -H1 -3.71888 5.28391 13.02707 -H2 -4.46802 6.51010 12.52975 -OH2 2.70145 6.37492 12.64199 -H1 2.55112 6.83780 11.78968 -H2 2.95140 5.47506 12.34953 -OH2 6.22699 7.60684 -4.55946 -H1 5.81037 7.50783 -3.69079 -H2 6.26599 6.66807 -4.85071 -OH2 8.55120 6.31888 10.33849 -H1 9.44088 6.66922 10.14762 -H2 7.99683 7.03212 9.96922 -OH2 -3.03387 3.56101 12.69559 -H1 -2.15684 3.38890 12.32554 -H2 -2.87192 3.50877 13.66299 -OH2 1.18056 2.46599 10.08576 -H1 0.37695 3.02678 10.04431 -H2 1.76149 2.92809 9.43247 -OH2 6.14499 4.90315 13.34047 -H1 6.82726 4.43080 12.84491 -H2 5.77979 4.19904 13.90565 -OH2 12.40350 4.91025 -4.91319 -H1 11.52791 4.53215 -4.75842 -H2 12.17822 5.86989 -4.86857 -OH2 1.58631 -0.01570 11.01980 -H1 1.37275 -0.52007 10.22666 -H2 1.52777 0.90638 10.66740 -OH2 3.16746 3.70378 8.79731 -H1 3.71365 2.97312 8.48705 -H2 3.58452 4.46992 8.38478 -OH2 7.58871 1.28552 13.58092 -H1 7.91017 0.37730 13.68599 -H2 8.41150 1.77205 13.41847 -OH2 8.98210 4.17231 11.90187 -H1 8.69416 4.97029 11.39316 -H2 9.95465 4.25507 11.79820 -OH2 -0.08762 0.48375 13.23654 -H1 -0.91460 0.00689 13.02946 -H2 0.37471 0.47014 12.37580 -OH2 3.83565 -0.46376 12.56328 -H1 3.35333 -0.71975 13.37463 -H2 3.06935 -0.33396 11.96308 -OH2 6.37686 -1.15138 11.60820 -H1 5.49709 -1.05404 12.02600 -H2 6.89098 -1.60883 12.30386 -OH2 8.16014 -2.26137 13.51012 -H1 8.14556 -3.23894 13.42541 -H2 7.87816 -2.13037 14.43991 -OH2 -2.15479 -1.42054 12.80876 -H1 -2.14505 -2.24853 12.29617 -H2 -2.03716 -1.76557 13.71976 -OH2 3.01398 -4.90711 11.33850 -H1 3.54811 -5.72953 11.42312 -H2 2.18130 -5.25217 11.00831 -OH2 3.12544 -3.61239 13.83993 -H1 3.12036 -3.90672 12.90742 -H2 2.56858 -2.80261 13.80917 -OH2 2.27525 13.46188 -3.67598 -H1 2.94905 12.97758 -3.17043 -H2 2.83041 14.17374 -4.03890 -OH2 -4.80245 13.26153 1.54873 -H1 -5.46698 13.02195 0.86336 -H2 -4.46447 12.39129 1.77332 -OH2 13.42002 11.95301 6.43121 -H1 13.40495 12.16879 7.38070 -H2 14.22018 12.41594 6.12856 -OH2 12.82024 11.76668 9.23406 -H1 12.24513 11.05374 8.88694 -H2 13.36071 11.26191 9.85948 -OH2 11.35356 7.47068 14.01325 -H1 10.49553 7.57321 14.47181 -H2 11.83898 8.24918 14.35559 -OH2 13.10497 5.61453 -0.71767 -H1 13.78110 6.30072 -0.59457 -H2 13.11087 5.12294 0.11857 -OH2 13.07592 3.71788 1.40090 -H1 12.20324 3.91186 1.76279 -H2 13.66247 3.81779 2.17800 -OH2 13.16613 6.82712 6.43890 -H1 13.64047 6.15797 5.91486 -H2 13.39355 7.65866 5.96861 -OH2 11.22699 9.53453 8.52176 -H1 10.47495 10.00503 8.93267 -H2 10.88897 9.37409 7.61181 -OH2 13.35157 3.75843 -2.63807 -H1 12.91519 4.18236 -3.40929 -H2 13.04586 4.38310 -1.93624 -OH2 11.71651 4.46047 11.63046 -H1 12.34829 3.74512 11.41565 -H2 11.98014 5.17047 11.02741 -OH2 13.28695 2.18039 11.42574 -H1 12.36592 1.85401 11.53254 -H2 13.77429 1.37688 11.70949 -OH2 11.03037 0.38648 5.58985 -H1 11.98587 0.51105 5.40175 -H2 11.03723 0.57957 6.54564 -OH2 11.35518 1.32897 8.26066 -H1 10.54019 1.66000 8.68477 -H2 11.85729 2.16244 8.13371 -OH2 -4.48392 -0.23060 11.90459 -H1 -3.58978 -0.50021 12.20051 -H2 -4.95206 -1.08939 11.96582 -OH2 13.55753 -4.43843 13.58411 -H1 14.15968 -5.09174 13.16394 -H2 13.52988 -3.73260 12.90316 -OH2 11.59627 -2.90718 0.18950 -H1 11.52247 -3.11372 1.13635 -H2 10.76349 -3.28668 -0.15437 -OH2 12.93118 -2.57967 11.67797 -H1 12.09458 -2.07105 11.71343 -H2 12.71768 -3.19296 10.94602 -OH2 13.39100 -2.51882 -3.06265 -H1 13.61471 -3.23934 -3.69179 -H2 12.71256 -2.02459 -3.55051 -OH2 10.19462 12.54542 1.90860 -H1 10.83182 12.41629 1.17666 -H2 10.74797 12.97324 2.57110 -OH2 -2.51928 9.71078 12.33532 -H1 -3.35430 9.65740 11.83449 -H2 -2.75934 9.29868 13.17270 -OH2 0.57986 10.67981 8.90686 -H1 0.40975 11.58186 8.56459 -H2 1.47738 10.55289 8.54065 -OH2 4.51544 11.64228 11.40542 -H1 4.66884 11.36702 12.33357 -H2 5.33910 12.14340 11.22338 -OH2 6.79768 13.12618 10.99663 -H1 7.46585 12.63449 10.49723 -H2 7.30758 13.42145 11.78069 -OH2 12.03577 -4.55151 9.87611 -H1 11.28268 -4.44893 9.26742 -H2 12.31579 -5.47522 9.67087 -OH2 -2.23230 13.62771 8.70823 -H1 -3.04200 14.05158 8.34973 -H2 -2.25538 13.94001 9.61881 -OH2 0.32898 13.19419 7.90093 -H1 -0.62340 13.36199 8.09031 -H2 0.41975 13.60548 7.01751 -OH2 4.87847 12.80667 7.08262 -H1 4.43250 13.18649 6.29934 -H2 4.99793 13.60187 7.63675 -OH2 7.20238 11.70001 8.08377 -H1 6.35909 11.99220 7.67891 -H2 7.83002 12.28875 7.64139 -OH2 9.73863 13.32962 8.04894 -H1 9.81026 14.25702 7.74342 -H2 10.07029 12.84524 7.25948 -OH2 -2.77386 12.18296 5.76244 -H1 -2.74869 11.78055 6.65904 -H2 -2.45575 11.42712 5.25426 -OH2 2.41009 11.38897 5.41777 -H1 2.39555 10.52677 4.97251 -H2 2.56875 11.11738 6.34026 -OH2 10.20052 -4.90108 4.12869 -H1 11.06589 -4.56092 3.79400 -H2 9.67588 -4.10358 3.98086 -OH2 12.26070 -3.89184 2.77006 -H1 12.95216 -4.44280 2.34524 -H2 12.72917 -3.02693 2.81094 -OH2 9.46363 -4.26369 -0.89657 -H1 8.85881 -4.00805 -1.62280 -H2 8.94712 -4.92736 -0.43109 -OH2 -3.56057 11.17536 -1.38771 -H1 -4.34341 11.47486 -1.87996 -H2 -3.06550 11.99624 -1.29109 -OH2 5.05864 12.66428 -3.00553 -H1 6.02776 12.74698 -3.02919 -H2 4.94493 11.91774 -3.62706 -OH2 12.17720 12.31318 -0.02270 -H1 12.05741 11.39716 -0.37342 -H2 11.98505 12.83494 -0.82983 -OH2 -2.37535 -3.94240 11.44952 -H1 -2.90595 -4.69762 11.79337 -H2 -1.52643 -4.12259 11.90753 -OH2 -0.31209 -4.59428 13.15662 -H1 0.60322 -4.87524 13.28311 -H2 -0.79572 -5.33706 13.57900 -OH2 8.33843 -5.03085 13.24647 -H1 8.22132 -5.53045 14.08451 -H2 9.29062 -5.18337 13.06693 -OH2 11.16244 10.85714 11.97440 -H1 10.51642 10.83155 11.23462 -H2 11.08136 11.79703 12.23396 -OH2 16.87588 3.58509 6.94681 -H1 16.89651 2.74371 7.44126 -H2 17.74700 3.94837 7.15145 -OH2 18.02275 8.23250 5.35272 -H1 17.79551 7.32229 5.06660 -H2 18.99732 8.13980 5.41655 -OH2 14.64734 1.55850 0.39019 -H1 14.08635 2.30607 0.68331 -H2 14.14213 1.24146 -0.37426 -OH2 15.08099 3.84727 3.27227 -H1 15.43676 2.95339 3.48023 -H2 15.83055 4.27663 2.84464 -OH2 23.14736 6.72847 6.02357 -H1 23.76439 5.96625 5.92301 -H2 23.69102 7.45825 5.66594 -OH2 19.21886 -1.00502 3.36833 -H1 19.42591 -0.20493 2.84357 -H2 18.78629 -1.56161 2.68449 -OH2 15.97988 1.36237 4.01153 -H1 16.58607 0.88582 4.61222 -H2 16.24612 0.97855 3.14992 -OH2 20.78806 2.75538 3.52661 -H1 21.58729 2.22103 3.73273 -H2 20.33524 2.14937 2.90138 -OH2 18.18386 -2.06057 7.46903 -H1 17.94566 -1.44564 6.74806 -H2 17.43373 -1.91179 8.07973 -OH2 20.97022 5.68381 7.49856 -H1 20.38598 6.39873 7.83770 -H2 21.67254 6.20485 7.05941 -OH2 17.72829 -0.24791 5.44803 -H1 18.37893 0.31162 5.92567 -H2 18.30803 -0.58914 4.72201 -OH2 19.44048 7.74181 8.69452 -H1 19.46302 8.69481 8.47261 -H2 18.47306 7.63630 8.81432 -OH2 15.27757 7.40057 -0.78996 -H1 14.97572 7.84693 -1.60156 -H2 15.53682 8.16357 -0.23148 -OH2 21.56643 -5.20141 4.75795 -H1 21.26395 -6.12944 4.86325 -H2 20.82560 -4.71305 5.17265 -OH2 19.39644 4.84460 2.28599 -H1 19.17122 4.52830 1.38620 -H2 19.96652 4.12307 2.62200 -OH2 20.69845 7.94521 5.14275 -H1 20.87382 8.14213 4.21219 -H2 21.44853 7.37342 5.38496 -OH2 19.77729 3.62646 6.01348 -H1 20.22282 3.48652 5.14974 -H2 20.25772 4.39496 6.38315 -OH2 20.89368 7.96240 11.07479 -H1 20.27319 8.68282 11.30721 -H2 20.49273 7.68548 10.22420 -OH2 17.69349 3.97845 10.16835 -H1 17.73717 4.80037 10.68067 -H2 16.73213 3.94120 9.96646 -OH2 18.92024 9.87185 11.39467 -H1 18.95059 10.18944 10.46442 -H2 17.96131 9.74716 11.54320 -OH2 18.54494 4.00194 -0.30120 -H1 18.04733 4.65788 -0.84245 -H2 17.87602 3.31683 -0.19817 -OH2 14.47926 6.37171 8.79150 -H1 13.94970 6.56038 7.98126 -H2 14.61880 5.41307 8.71890 -OH2 14.28664 9.22996 5.48744 -H1 15.21453 9.18270 5.75528 -H2 13.96846 9.99183 6.00303 -OH2 23.33679 9.32367 10.78940 -H1 22.89666 10.13371 10.52528 -H2 22.59750 8.68846 10.78604 -OH2 23.64693 13.22363 0.17718 -H1 23.42115 12.93243 -0.71772 -H2 24.14265 14.04100 -0.00519 -OH2 17.42937 11.71929 1.81993 -H1 17.51759 11.39544 2.74275 -H2 16.86513 11.02006 1.43009 -OH2 16.76957 7.73131 9.38814 -H1 16.76386 7.34981 10.26993 -H2 15.94287 7.34700 9.02273 -OH2 19.32367 -3.97345 5.84458 -H1 18.53059 -4.04082 5.27010 -H2 19.04031 -3.24296 6.43102 -OH2 23.55921 -1.63889 -3.28320 -H1 22.90287 -1.89974 -2.61137 -H2 23.31554 -2.24672 -4.00254 -OH2 19.54155 1.09959 7.01349 -H1 18.84128 1.18203 7.69315 -H2 19.60426 2.02258 6.68005 -OH2 19.45282 1.18123 1.70270 -H1 18.49287 1.00053 1.59781 -H2 19.77758 1.01362 0.79420 -OH2 17.23296 1.28529 8.55957 -H1 17.18435 1.73643 9.41257 -H2 16.79748 0.42950 8.75812 -OH2 20.49014 -1.17663 -4.72424 -H1 20.08608 -1.40589 -3.86420 -H2 19.84423 -0.52249 -5.05805 -OH2 13.79397 -1.68643 2.58042 -H1 14.45122 -1.60191 3.29822 -H2 14.32062 -1.62360 1.77148 -OH2 21.83730 -1.45159 2.67352 -H1 20.96708 -1.53129 3.10712 -H2 22.40063 -1.20038 3.41675 -OH2 16.84821 0.35263 1.55484 -H1 16.04527 0.67405 1.07742 -H2 16.95838 -0.55023 1.20450 -OH2 20.52700 0.49157 -0.79359 -H1 21.41822 0.32844 -0.41196 -H2 20.73511 1.04340 -1.55861 -OH2 17.69662 6.37712 12.14728 -H1 17.45707 7.31575 12.08130 -H2 16.89627 6.03572 12.59073 -OH2 22.94888 1.11336 4.12455 -H1 23.83045 1.09152 3.73003 -H2 23.17169 1.01365 5.06787 -OH2 18.06558 -2.36938 1.28223 -H1 17.41578 -3.07995 1.49771 -H2 18.72219 -2.89289 0.80581 -OH2 21.94801 -0.29386 7.21947 -H1 21.19635 0.31221 7.06396 -H2 22.58404 0.24884 7.72188 -OH2 22.31637 6.61043 -1.26751 -H1 21.74226 5.91611 -1.64698 -H2 22.07948 6.55500 -0.31621 -OH2 17.89129 5.61607 4.52772 -H1 18.45052 5.42840 3.74697 -H2 17.97933 4.80650 5.04521 -OH2 14.94466 3.62218 9.76763 -H1 14.50838 3.19965 10.53491 -H2 14.26450 3.44555 9.08741 -OH2 20.07874 9.02985 1.84596 -H1 20.17776 9.91545 1.46368 -H2 19.11914 8.96315 1.93139 -OH2 15.94922 3.52968 -3.34137 -H1 16.41156 4.21962 -2.82422 -H2 15.01988 3.70335 -3.06271 -OH2 21.31369 6.64291 1.27529 -H1 20.99119 7.55211 1.44039 -H2 20.61379 6.11616 1.70180 -OH2 22.08812 10.59307 8.14454 -H1 22.42386 11.39535 7.68216 -H2 22.90273 10.08198 8.18737 -OH2 19.98946 11.91321 0.94832 -H1 19.02269 11.85982 1.12709 -H2 20.14257 12.85967 1.13633 -OH2 16.13689 -1.26048 9.18589 -H1 15.19761 -1.04971 9.00216 -H2 16.04716 -2.03609 9.76097 -OH2 16.08101 10.42564 7.66666 -H1 16.42923 9.66326 8.15534 -H2 16.34696 11.17566 8.22267 -OH2 21.79485 8.86540 -5.00854 -H1 21.85418 7.97096 -5.38988 -H2 21.35642 8.67434 -4.14837 -OH2 20.75196 8.48049 -2.52352 -H1 21.35416 7.89544 -2.01464 -H2 20.86969 9.34044 -2.06744 -OH2 17.01422 5.60694 -1.89290 -H1 16.31421 6.11277 -1.42109 -H2 17.39886 6.33666 -2.41837 -OH2 23.76471 10.61872 -1.81654 -H1 22.80063 10.63658 -1.65686 -H2 23.80057 10.64708 -2.79327 -OH2 22.84988 -0.26048 0.48245 -H1 23.77290 -0.37390 0.78691 -H2 22.40305 -0.60709 1.29186 -OH2 23.35873 0.97101 9.42822 -H1 22.63038 1.21035 10.00165 -H2 23.96659 0.49856 10.03051 -OH2 21.09651 11.02206 -1.48146 -H1 21.25674 11.84937 -1.99063 -H2 20.59463 11.36518 -0.71672 -OH2 19.56376 -1.78516 -2.21250 -H1 19.54684 -0.99314 -1.64416 -H2 20.38725 -2.20667 -1.90127 -OH2 17.85608 7.92158 -3.29261 -H1 18.53867 8.52153 -2.95048 -H2 18.39023 7.41323 -3.93755 -OH2 16.88419 -4.21539 4.60737 -H1 16.78528 -4.31800 3.63502 -H2 16.50657 -5.05784 4.93145 -OH2 15.78307 9.73719 0.73286 -H1 15.10399 9.90472 1.40482 -H2 15.55334 10.40664 0.03851 -OH2 15.25933 12.66406 12.39773 -H1 15.92739 12.41704 13.07960 -H2 14.89300 11.80072 12.14883 -OH2 19.42306 10.88985 13.88588 -H1 20.35554 10.65841 14.04477 -H2 19.32223 10.58373 12.96060 -OH2 24.01378 10.44040 -4.66009 -H1 23.19585 9.92192 -4.81195 -H2 24.66861 9.71547 -4.53205 -OH2 15.05827 6.23373 13.14289 -H1 15.05465 5.26719 12.99059 -H2 14.37061 6.54092 12.51167 -OH2 19.47629 6.20005 -4.68998 -H1 19.78646 5.77274 -3.86794 -H2 20.30761 6.24130 -5.19628 -OH2 16.06186 3.67060 12.84939 -H1 16.35127 2.80768 12.54251 -H2 16.03635 3.56756 13.82321 -OH2 20.50446 4.70104 -2.34589 -H1 19.94464 4.30449 -1.65441 -H2 20.79313 3.91825 -2.86445 -OH2 19.99856 2.39454 10.00123 -H1 19.22703 2.99395 9.95052 -H2 20.71428 2.94626 9.61419 -OH2 21.53322 2.71162 -3.97115 -H1 21.33347 2.95912 -4.89647 -H2 22.39464 2.30594 -4.07624 -OH2 20.44090 -0.09296 10.95487 -H1 20.49044 -0.78607 10.25897 -H2 20.25110 0.71662 10.42473 -OH2 20.55738 -1.91527 8.84465 -H1 21.11278 -1.44103 8.18199 -H2 19.70716 -1.97569 8.35707 -OH2 22.16629 3.63700 8.93707 -H1 22.51994 3.05995 8.24543 -H2 21.81638 4.39555 8.42450 -OH2 18.84256 0.58547 13.09557 -H1 18.03769 0.03609 12.97025 -H2 19.31077 0.42599 12.24702 -OH2 21.58805 -4.45787 9.05069 -H1 21.18726 -3.56431 8.98607 -H2 20.90011 -5.00511 8.61929 -OH2 22.45558 0.17126 12.73547 -H1 22.11504 -0.39827 13.45127 -H2 21.74148 0.03229 12.07155 -OH2 16.82585 -1.32722 12.82635 -H1 16.78945 -2.12412 12.25733 -H2 16.90002 -1.75636 13.70795 -OH2 21.52470 -5.04985 11.75286 -H1 21.98186 -5.89641 11.70033 -H2 21.52985 -4.78557 10.80761 -OH2 22.01895 -3.52121 13.98010 -H1 21.89963 -4.03223 13.14758 -H2 21.37841 -2.79192 13.85051 -OH2 21.92692 13.31193 -2.78454 -H1 22.64131 13.56695 -3.38931 -H2 21.19373 13.75478 -3.23378 -OH2 15.13690 8.12816 -3.66296 -H1 16.10429 8.13283 -3.50360 -H2 15.05791 7.41199 -4.32673 -OH2 14.08917 13.31608 1.62559 -H1 13.48579 12.97096 0.92756 -H2 14.28410 12.48836 2.10823 -OH2 14.64342 11.07838 3.20160 -H1 14.15207 10.41315 3.71220 -H2 15.10780 11.54304 3.92078 -OH2 14.50790 4.39007 5.88218 -H1 14.63410 4.27936 4.91425 -H2 15.42336 4.21245 6.20046 -OH2 14.42018 -0.23483 12.05038 -H1 15.31427 -0.53639 12.31157 -H2 13.93714 -1.08714 12.05768 -OH2 15.47302 -1.82616 4.80955 -H1 15.94384 -2.68543 4.81900 -H2 16.17698 -1.22203 5.10124 -OH2 13.69258 1.05151 5.64406 -H1 14.38709 1.04264 4.95736 -H2 13.94197 1.83063 6.15198 -OH2 14.19412 -2.26903 -0.47110 -H1 13.30888 -2.38920 -0.06701 -H2 13.92478 -2.21642 -1.41124 -OH2 14.27667 -3.90240 8.23799 -H1 13.51961 -4.05776 8.82418 -H2 13.86416 -3.33546 7.55493 -OH2 16.35395 9.14750 12.33418 -H1 15.53039 9.44678 11.89924 -H2 16.08067 9.19884 13.26214 -OH2 19.43116 10.55871 8.72025 -H1 19.22341 11.43853 8.33477 -H2 20.39544 10.54041 8.52292 -OH2 16.49781 13.32989 8.70354 -H1 15.70640 13.80172 8.35705 -H2 16.71989 13.90393 9.44439 -OH2 19.20508 13.12530 7.65645 -H1 18.28427 13.41238 7.80224 -H2 19.42740 13.55132 6.80741 -OH2 23.47683 12.52491 6.84860 -H1 22.84273 12.92165 6.21007 -H2 23.87759 13.34205 7.20081 -OH2 16.07790 12.09134 5.45132 -H1 16.04598 11.52909 6.25492 -H2 16.90229 11.74005 5.04815 -OH2 18.08999 10.71017 4.28995 -H1 17.94630 9.80183 4.64656 -H2 19.05821 10.79436 4.40227 -OH2 20.92303 10.77133 4.56495 -H1 21.01235 10.17315 5.31807 -H2 21.04160 11.66065 4.97213 -OH2 16.55570 -4.52589 1.89362 -H1 15.63160 -4.73677 1.62594 -H2 16.96586 -5.41349 1.78349 -OH2 15.55234 -4.58121 -2.00943 -H1 15.96682 -4.04028 -2.69676 -H2 15.13381 -3.91619 -1.44211 -OH2 21.22066 -4.74305 1.95206 -H1 22.10668 -4.96291 1.62898 -H2 21.36521 -4.67906 2.91620 -OH2 15.42342 11.64142 -1.17955 -H1 14.67770 11.62364 -1.81689 -H2 15.90595 12.40685 -1.50492 -OH2 17.45783 -2.72717 -3.78168 -H1 17.93900 -3.39797 -4.31204 -H2 18.13879 -2.47759 -3.12280 -OH2 22.08108 -2.52496 -1.03757 -H1 21.90005 -3.28250 -0.45198 -H2 22.20861 -1.78990 -0.40721 -OH2 16.51658 -3.80654 11.54785 -H1 15.97727 -4.58178 11.81118 -H2 17.36331 -4.03954 11.98294 -OH2 18.62617 -4.55154 13.16849 -H1 19.48875 -4.87537 12.85706 -H2 18.24764 -5.36012 13.57271 -OH2 -12.21964 23.76328 1.60931 -H1 -12.77443 24.56953 1.62520 -H2 -12.69819 23.27529 0.90553 -OH2 -12.60012 22.80790 5.34259 -H1 -12.80348 22.56031 6.27045 -H2 -13.17993 22.17780 4.88292 -OH2 -20.87781 22.49720 6.79389 -H1 -20.90069 21.62986 7.23566 -H2 -20.05268 22.85657 7.14227 -OH2 -23.01057 20.75156 0.90443 -H1 -23.48817 21.47352 1.33017 -H2 -23.73019 20.18240 0.58879 -OH2 -22.12654 22.55477 3.39483 -H1 -22.16079 21.62006 3.68428 -H2 -21.36510 22.51723 2.80154 -OH2 -5.90997 16.82375 6.69960 -H1 -5.65105 17.53723 7.31401 -H2 -5.33239 17.00986 5.93398 -OH2 -11.55397 19.70784 5.98734 -H1 -11.27864 18.77807 6.09437 -H2 -11.71274 19.73811 5.02478 -OH2 -18.04759 17.83188 3.31662 -H1 -18.00134 18.68884 2.84200 -H2 -18.56054 17.30852 2.66283 -OH2 -10.35853 18.08858 1.61387 -H1 -9.81889 17.76402 2.37255 -H2 -9.65563 18.49504 1.06593 -OH2 -21.88184 19.92224 4.01773 -H1 -21.11836 19.48731 4.44990 -H2 -21.70711 19.67026 3.08784 -OH2 -16.77571 21.74508 3.68682 -H1 -15.95237 21.26296 3.91988 -H2 -17.18186 21.11864 3.04483 -OH2 -5.42147 18.44775 8.98329 -H1 -6.10343 19.10799 8.73370 -H2 -5.32251 18.62185 9.92958 -OH2 -19.42260 16.77516 7.42079 -H1 -19.68866 17.41229 6.73120 -H2 -20.15106 16.88684 8.07427 -OH2 -9.07261 17.50161 3.93577 -H1 -9.55117 17.02212 4.62151 -H2 -8.51059 18.10277 4.47138 -OH2 -19.77333 18.58497 5.31861 -H1 -19.18461 19.17931 5.83354 -H2 -19.13135 18.23985 4.65621 -OH2 -8.45037 15.93544 7.58423 -H1 -9.14840 16.43378 7.13100 -H2 -7.64439 16.22734 7.10352 -OH2 -15.77774 13.84295 4.93263 -H1 -16.13851 12.93787 4.85563 -H2 -16.57245 14.31850 5.26189 -OH2 -13.39891 22.71100 -0.63226 -H1 -14.12755 23.09672 -1.13435 -H2 -12.68610 22.68156 -1.30544 -OH2 -13.17488 21.49505 -3.88301 -H1 -12.51402 21.76353 -3.21513 -H2 -12.63297 20.86400 -4.39810 -OH2 -6.66111 22.84815 7.64581 -H1 -7.34574 23.05250 6.97833 -H2 -5.85267 22.86464 7.07996 -OH2 -9.99115 22.79508 0.24868 -H1 -10.63770 22.96966 0.96205 -H2 -9.26009 22.35948 0.74230 -OH2 -10.01731 21.11540 9.57953 -H1 -10.12195 21.81607 10.25874 -H2 -10.40277 21.55460 8.79871 -OH2 -19.10568 23.05166 2.40826 -H1 -18.94751 22.88280 1.45319 -H2 -18.24257 22.80950 2.78229 -OH2 -17.81349 22.44528 6.10548 -H1 -17.48567 22.22399 5.20497 -H2 -17.94680 23.41356 6.02908 -OH2 -11.19080 22.37700 -2.20293 -H1 -10.62811 22.60216 -1.43081 -H2 -10.64902 22.73211 -2.95034 -OH2 -19.84969 23.07660 9.73292 -H1 -19.95728 23.98603 10.04448 -H2 -20.79296 22.81130 9.64608 -OH2 -7.30483 14.01427 -2.19658 -H1 -8.17819 14.30722 -1.86390 -H2 -6.88995 14.85455 -2.44638 -OH2 -19.33985 22.78755 -0.32094 -H1 -19.45289 23.46914 -0.99840 -H2 -19.86973 22.06064 -0.66990 -OH2 -8.12627 20.02614 11.65547 -H1 -8.79467 20.32134 11.01695 -H2 -8.06956 19.07239 11.44395 -OH2 -18.24217 14.85728 5.83341 -H1 -19.03373 14.79003 5.25504 -H2 -18.53801 15.59219 6.41127 -OH2 -13.51451 14.55804 9.15746 -H1 -13.05517 14.06587 9.86935 -H2 -14.45882 14.43270 9.38136 -OH2 -10.50585 18.39143 9.87336 -H1 -11.17330 18.34035 10.59391 -H2 -10.49098 19.34896 9.67128 -OH2 -9.59956 23.21462 -4.24810 -H1 -9.17777 23.05068 -5.09939 -H2 -8.84993 23.60666 -3.75073 -OH2 -14.00728 17.02962 -3.51181 -H1 -14.60132 16.94590 -2.74110 -H2 -14.41753 16.36924 -4.10586 -OH2 -18.14077 19.94982 7.08395 -H1 -18.87031 20.05633 7.73546 -H2 -18.01927 20.88003 6.78331 -OH2 -18.06576 20.12004 1.85447 -H1 -19.04408 20.05905 1.75734 -H2 -17.80996 19.84302 0.94564 -OH2 -12.66154 20.37844 0.67359 -H1 -12.94860 21.19060 0.20748 -H2 -11.93375 20.07001 0.09113 -OH2 -13.55100 20.62384 11.87930 -H1 -14.07675 19.88067 12.24056 -H2 -12.69733 20.47620 12.32827 -OH2 -11.92302 19.76545 3.25188 -H1 -12.29556 20.19283 2.44979 -H2 -11.40901 19.06701 2.79316 -OH2 -20.44658 20.20913 8.53722 -H1 -20.86752 20.72687 9.23755 -H2 -21.09786 19.50415 8.40630 -OH2 -17.16706 17.57500 -4.66276 -H1 -17.57974 17.40405 -3.79375 -H2 -17.76481 18.26358 -5.01401 -OH2 -23.09068 17.62557 2.14137 -H1 -22.80669 17.47942 3.07153 -H2 -22.94280 16.75129 1.75981 -OH2 -22.40636 18.05215 -1.48556 -H1 -21.85382 18.67144 -2.00274 -H2 -23.07708 17.85306 -2.16289 -OH2 -12.87289 21.44854 7.70082 -H1 -12.32312 20.89377 7.09907 -H2 -13.18590 20.75786 8.31654 -OH2 -15.25614 17.41336 2.75116 -H1 -16.15728 17.50161 3.12424 -H2 -14.75012 17.07131 3.51320 -OH2 -20.65581 19.41626 1.50552 -H1 -21.45240 19.75059 1.04032 -H2 -20.60446 18.49456 1.19624 -OH2 -17.52087 19.22953 -0.65870 -H1 -16.54660 19.24350 -0.61956 -H2 -17.71684 19.69123 -1.50769 -OH2 -11.21004 16.93682 6.09837 -H1 -11.73614 16.96037 6.92772 -H2 -11.87774 16.59447 5.47863 -OH2 -18.10250 20.22291 -3.11318 -H1 -18.62553 19.99362 -3.90377 -H2 -17.33517 20.67764 -3.51703 -OH2 -14.44753 20.51031 4.65970 -H1 -13.72432 20.01503 4.23967 -H2 -14.72044 19.90745 5.37827 -OH2 -19.53526 16.62547 1.30317 -H1 -20.03429 15.82777 1.58157 -H2 -19.15184 16.32724 0.46929 -OH2 -15.59035 18.97879 7.01967 -H1 -16.47191 19.40440 7.08266 -H2 -15.13439 19.30119 7.82166 -OH2 -11.45247 17.45425 -2.73169 -H1 -12.39343 17.45333 -3.03030 -H2 -11.32224 18.36114 -2.39743 -OH2 -10.69306 19.69191 -1.19040 -H1 -9.78993 19.48863 -0.87145 -H2 -10.55026 20.51077 -1.69290 -OH2 -22.46560 22.23638 9.81451 -H1 -22.57486 22.14704 10.78675 -H2 -23.38007 22.39570 9.52709 -OH2 -15.92349 22.13806 12.18982 -H1 -16.57045 21.88864 11.50020 -H2 -15.10187 21.74644 11.83586 -OH2 -6.11688 19.83453 -1.29584 -H1 -5.90946 19.07023 -1.88829 -H2 -6.09712 20.56400 -1.94464 -OH2 -9.93717 22.74070 6.55700 -H1 -10.81510 22.84098 6.15384 -H2 -9.36642 22.85358 5.78249 -OH2 -22.04291 22.48097 -3.70034 -H1 -21.37147 23.03225 -3.26091 -H2 -22.81506 22.96142 -3.36885 -OH2 -21.32257 17.14077 9.42366 -H1 -21.99093 17.64130 9.93331 -H2 -21.26068 16.32916 9.95534 -OH2 -12.55140 17.07671 8.50664 -H1 -11.76954 17.23916 9.06673 -H2 -12.85303 16.18672 8.78928 -OH2 -11.73779 16.39025 -0.17027 -H1 -11.63417 16.79747 -1.05792 -H2 -11.27127 17.03703 0.40273 -OH2 -14.88636 18.76029 0.34555 -H1 -14.09205 19.31890 0.48006 -H2 -15.03403 18.42237 1.25380 -OH2 -13.92433 19.45710 9.24616 -H1 -13.74266 19.66630 10.18071 -H2 -13.51490 18.57515 9.12839 -OH2 -14.13732 15.42766 0.88031 -H1 -14.34403 16.14105 1.51431 -H2 -13.25979 15.72638 0.54404 -OH2 -18.13322 16.90653 -2.13658 -H1 -18.19463 17.71751 -1.59622 -H2 -17.22972 16.61301 -1.88518 -OH2 -8.04357 17.48103 10.43226 -H1 -8.99088 17.66530 10.24071 -H2 -7.75829 17.16801 9.56134 -OH2 -9.32082 21.02660 4.01261 -H1 -10.24282 20.73461 4.01398 -H2 -8.90932 20.41542 4.65680 -OH2 -21.74724 19.70567 -3.59495 -H1 -21.86743 20.67102 -3.66119 -H2 -22.30348 19.35939 -4.29963 -OH2 -20.69379 14.64107 4.61387 -H1 -20.80431 14.56788 3.64286 -H2 -21.11812 13.80860 4.91706 -OH2 -22.03572 22.01723 12.50175 -H1 -21.25922 21.44843 12.46500 -H2 -22.08102 22.22887 13.45496 -OH2 -17.64746 23.29631 -2.62886 -H1 -17.62110 22.93649 -1.73532 -H2 -16.96846 22.76098 -3.08372 -OH2 -17.67631 21.27578 10.18801 -H1 -18.43256 21.85722 9.96061 -H2 -17.00466 21.54975 9.51910 -OH2 -15.91958 21.63632 -4.03927 -H1 -15.95201 21.84411 -5.00032 -H2 -14.94851 21.51730 -3.93074 -OH2 -12.09995 23.90843 13.43529 -H1 -11.63930 23.17711 12.99773 -H2 -12.88397 23.46638 13.78777 -OH2 -17.24131 18.67089 10.95966 -H1 -17.19431 18.07596 10.18168 -H2 -17.37941 19.54655 10.53379 -OH2 -16.97532 17.01785 8.67383 -H1 -16.43884 17.49648 8.01382 -H2 -17.84949 16.98446 8.22734 -OH2 -15.58929 22.13987 8.70557 -H1 -14.71886 21.96201 8.31630 -H2 -15.68185 23.10383 8.59575 -OH2 -11.27842 20.15237 13.53031 -H1 -11.04908 19.21149 13.47728 -H2 -10.40263 20.56751 13.54692 -OH2 -9.91256 23.04943 11.63440 -H1 -10.16324 23.97670 11.55255 -H2 -8.93298 23.11751 11.72367 -OH2 -19.01045 19.36848 13.05913 -H1 -19.81242 18.82975 12.89353 -H2 -18.55182 19.31118 12.19864 -OH2 -16.34895 14.32441 9.21668 -H1 -16.57359 15.25716 9.01025 -H2 -17.06344 13.84566 8.75037 -OH2 -15.04022 18.42549 12.56655 -H1 -15.58124 18.18108 13.33759 -H2 -15.75303 18.49845 11.89285 -OH2 -12.38635 17.88346 11.72899 -H1 -13.30233 17.85718 12.06773 -H2 -11.90894 17.29509 12.35135 -OH2 -10.71586 16.54658 13.48677 -H1 -10.70307 15.56787 13.41452 -H2 -10.89406 16.68614 14.44130 -OH2 -21.01924 17.48311 12.80686 -H1 -20.99669 16.68063 12.24881 -H2 -21.04642 17.07203 13.69508 -OH2 -16.14137 13.72962 11.88169 -H1 -15.60779 12.91869 11.76941 -H2 -16.28766 13.96310 10.94003 -OH2 -15.72921 15.40426 13.97753 -H1 -15.83981 14.88336 13.15027 -H2 -16.43228 16.08102 13.89483 -OH2 -5.59037 22.82690 1.37054 -H1 -6.45722 22.39052 1.52662 -H2 -5.15008 22.74829 2.23831 -OH2 -5.69975 22.43126 -2.38865 -H1 -6.47579 22.96735 -2.65074 -H2 -5.49878 22.80998 -1.52431 -OH2 -7.90610 20.23514 -4.21276 -H1 -7.10083 20.54992 -4.63444 -H2 -7.87654 19.28966 -4.45643 -OH2 -8.01699 21.49901 1.67535 -H1 -7.99336 20.57198 1.37761 -H2 -8.41382 21.40606 2.57359 -OH2 -23.49086 22.81631 5.96237 -H1 -23.28628 22.92544 5.01703 -H2 -22.58780 22.85599 6.34747 -OH2 -7.23482 23.39821 11.86816 -H1 -6.60702 22.64908 11.84678 -H2 -6.97401 23.89507 11.06203 -OH2 -5.64909 21.15315 11.70340 -H1 -6.54607 20.75405 11.65262 -H2 -5.12322 20.34250 11.86645 -OH2 -7.65333 17.59789 -5.08843 -H1 -6.83375 17.54434 -4.53973 -H2 -8.18268 16.88662 -4.71936 -OH2 -8.25187 19.00120 0.11011 -H1 -7.94407 18.06484 0.13590 -H2 -7.49495 19.39064 -0.39005 -OH2 -7.84688 19.26998 5.64350 -H1 -6.89034 19.43609 5.46931 -H2 -7.86728 19.49577 6.58757 -OH2 -7.50314 20.29843 8.36031 -H1 -8.39425 20.52119 8.68283 -H2 -7.15803 21.19028 8.14531 -OH2 -23.00510 18.46786 11.21950 -H1 -22.32517 18.23575 11.88315 -H2 -23.82374 18.42267 11.76642 -OH2 -5.33214 14.38866 13.57841 -H1 -4.70895 13.74554 13.17107 -H2 -5.33904 15.10260 12.90484 -OH2 -7.63738 16.30165 0.24945 -H1 -7.48158 15.82661 1.09059 -H2 -8.30839 15.72057 -0.16480 -OH2 -22.12672 17.00146 4.62346 -H1 -21.68665 16.14360 4.78002 -H2 -21.53349 17.60848 5.09008 -OH2 -23.00019 20.23202 6.55176 -H1 -22.65878 20.07353 5.65453 -H2 -23.33563 21.14321 6.45614 -OH2 -5.92135 16.22834 11.64693 -H1 -6.73680 16.76405 11.54096 -H2 -6.07737 15.57495 10.93557 -OH2 -23.18486 15.76007 -0.22695 -H1 -24.07732 15.90755 -0.60280 -H2 -22.77776 16.62973 -0.45544 -OH2 24.25465 14.79478 8.15517 -H1 23.35567 14.68123 8.53225 -H2 24.19699 15.68450 7.78253 -OH2 -6.84244 14.29871 9.85881 -H1 -7.58613 14.40464 9.24021 -H2 -6.54246 13.38381 9.63422 -OH2 -13.47551 15.80759 4.33438 -H1 -14.04934 15.03966 4.49048 -H2 -12.69596 15.39980 3.90020 -OH2 -8.58361 13.95549 4.30953 -H1 -7.92576 14.47732 3.79675 -H2 -9.41846 14.39205 4.06053 -OH2 -6.77096 14.95751 2.53927 -H1 -6.02834 14.38357 2.25717 -H2 -6.27237 15.79566 2.69378 -OH2 -21.00405 14.38240 1.85345 -H1 -21.69263 14.38933 1.17503 -H2 -20.68861 13.44974 1.80230 -OH2 -22.13566 14.19073 -2.25492 -H1 -21.59889 14.71850 -2.87398 -H2 -22.37032 14.84775 -1.58125 -OH2 -16.38300 14.05046 1.92649 -H1 -15.63599 14.50626 1.49783 -H2 -16.20094 14.20435 2.86387 -OH2 -11.18515 14.56118 3.37106 -H1 -10.92483 14.32283 2.47133 -H2 -11.44869 13.68465 3.73839 -OH2 -9.61588 14.66573 -0.77821 -H1 -10.42234 15.19609 -0.62792 -H2 -9.98144 13.75947 -0.68681 -OH2 -20.23648 15.89271 -3.71200 -H1 -19.70419 15.36524 -4.33993 -H2 -19.54691 16.22159 -3.09793 -OH2 -15.53536 16.65523 -1.25301 -H1 -15.17886 15.97962 -0.64975 -H2 -15.31519 17.46892 -0.74950 -OH2 -21.12474 14.99305 11.43494 -H1 -21.73548 14.30369 11.78120 -H2 -20.30845 14.74077 11.91204 -OH2 -19.08358 14.25634 13.23540 -H1 -18.22869 13.89804 12.94449 -H2 -19.48221 13.46599 13.66549 -OH2 -10.48741 13.80439 13.26999 -H1 -10.56918 13.31039 14.11380 -H2 -9.53953 13.66305 13.05638 -OH2 6.65514 23.76515 1.58261 -H1 6.09393 24.56671 1.59648 -H2 6.16085 23.25878 0.90352 -OH2 6.21856 22.77868 5.35586 -H1 6.03500 22.54471 6.29077 -H2 5.66188 22.11023 4.91812 -OH2 -1.87745 22.40290 6.82660 -H1 -1.89465 21.63965 7.43507 -H2 -0.92150 22.56992 6.76502 -OH2 -4.12293 20.49225 0.59549 -H1 -4.56216 21.33489 0.79990 -H2 -4.76228 20.10663 -0.03574 -OH2 -3.71391 22.55916 3.44723 -H1 -3.42508 21.63453 3.62938 -H2 -3.03991 22.84870 2.81928 -OH2 13.00639 16.82715 6.69805 -H1 13.22891 17.57065 7.28774 -H2 13.58324 17.02172 5.92976 -OH2 7.31130 19.71947 6.00641 -H1 7.59010 18.78801 6.10009 -H2 7.11474 19.74934 5.04989 -OH2 0.73209 17.83190 3.35889 -H1 0.82992 18.65380 2.83759 -H2 0.29536 17.25258 2.69942 -OH2 8.49394 18.13687 1.59906 -H1 8.99751 17.78805 2.37301 -H2 9.22290 18.50437 1.06713 -OH2 -2.91754 20.01297 4.04464 -H1 -2.22534 19.58731 4.58815 -H2 -2.64898 19.69516 3.15498 -OH2 2.03049 21.70851 3.74935 -H1 2.86758 21.23952 3.96526 -H2 1.63031 21.08043 3.10541 -OH2 13.41975 18.48572 8.98265 -H1 12.74537 19.13021 8.67665 -H2 13.32182 18.56280 9.94132 -OH2 -0.58982 16.80246 7.45901 -H1 -0.83989 17.37310 6.70612 -H2 -1.34009 16.96316 8.06487 -OH2 9.78169 17.52473 3.89516 -H1 9.47620 16.84846 4.50978 -H2 10.31945 18.09978 4.48035 -OH2 -0.96898 18.53686 5.34395 -H1 -0.34374 19.11510 5.83220 -H2 -0.35593 18.18614 4.65184 -OH2 10.41176 16.02415 7.60167 -H1 9.69215 16.45651 7.11307 -H2 11.20184 16.28442 7.08149 -OH2 3.21144 14.02119 5.09053 -H1 2.88637 13.09347 5.04881 -H2 2.36859 14.48493 5.27471 -OH2 5.43550 22.71126 -0.63917 -H1 4.67658 23.04800 -1.13320 -H2 6.13342 22.69302 -1.32570 -OH2 5.64245 21.53681 -3.85487 -H1 6.32942 21.75987 -3.19786 -H2 6.13601 20.88644 -4.39338 -OH2 12.22006 22.83981 7.67454 -H1 11.54416 23.02573 6.99344 -H2 13.03561 22.85654 7.11926 -OH2 8.88206 22.79121 0.25495 -H1 8.21923 22.98107 0.95115 -H2 9.59299 22.35014 0.77256 -OH2 8.85542 21.13718 9.57768 -H1 8.70305 21.83931 10.24293 -H2 8.48986 21.55490 8.77569 -OH2 -0.16969 23.12525 2.44144 -H1 -0.05055 22.91311 1.49122 -H2 0.66266 22.79446 2.81465 -OH2 0.83444 22.47534 6.08823 -H1 1.23917 22.20130 5.23228 -H2 0.84999 23.45350 5.99547 -OH2 7.68169 22.32459 -2.17774 -H1 8.22041 22.59925 -1.40404 -H2 8.24749 22.63576 -2.92760 -OH2 -1.09803 23.00298 9.84907 -H1 -1.15033 23.92595 10.13488 -H2 -2.05641 22.82634 9.72499 -OH2 11.62981 13.88725 -2.22110 -H1 10.74542 14.16653 -1.91057 -H2 11.99518 14.72414 -2.57448 -OH2 -0.67352 22.89873 -0.28060 -H1 -0.58367 23.51519 -1.02392 -H2 -1.09017 22.13870 -0.70561 -OH2 10.73304 20.02760 11.64183 -H1 10.06385 20.31722 11.00076 -H2 10.79287 19.07410 11.43359 -OH2 0.58270 14.93739 5.79081 -H1 -0.18590 14.87122 5.18975 -H2 0.24094 15.59725 6.42633 -OH2 5.32984 14.62177 9.15938 -H1 5.78291 14.09941 9.85431 -H2 4.38312 14.45303 9.34859 -OH2 8.35570 18.40891 9.93000 -H1 7.67771 18.35787 10.64042 -H2 8.34857 19.35870 9.69899 -OH2 9.36035 23.00032 -4.19395 -H1 9.50563 23.21975 -5.12126 -H2 10.09173 23.49243 -3.75962 -OH2 4.85181 17.12983 -3.50113 -H1 4.27326 16.95458 -2.73170 -H2 4.49665 16.47243 -4.13692 -OH2 0.67525 19.93866 7.06879 -H1 -0.08084 19.99898 7.69078 -H2 0.76099 20.87188 6.77465 -OH2 0.68313 20.13029 1.88508 -H1 -0.28442 19.98752 1.79737 -H2 0.96414 19.85724 0.98092 -OH2 6.15701 20.40151 0.70401 -H1 5.87243 21.19868 0.21200 -H2 6.87335 20.05852 0.12800 -OH2 5.26027 20.65404 11.94682 -H1 4.74418 19.87712 12.25401 -H2 6.11921 20.47322 12.37224 -OH2 6.93819 19.78312 3.27044 -H1 6.54918 20.20309 2.47327 -H2 7.43210 19.07124 2.81137 -OH2 -1.59262 20.15757 8.56499 -H1 -1.44893 20.51692 9.45029 -H2 -2.04238 19.30898 8.75826 -OH2 1.60286 17.40159 -4.70201 -H1 1.27005 17.36064 -3.77951 -H2 1.05175 18.12833 -5.06019 -OH2 -5.10770 17.07456 2.61851 -H1 -4.44367 17.21461 3.31712 -H2 -4.59386 17.11652 1.79503 -OH2 5.98581 21.44673 7.72563 -H1 6.52576 20.89572 7.11006 -H2 5.68088 20.74668 8.33561 -OH2 3.66546 17.60366 2.85729 -H1 2.75621 17.43608 3.16925 -H2 4.19221 17.07497 3.49382 -OH2 -1.89505 19.21502 1.60523 -H1 -2.65759 19.55564 1.08262 -H2 -1.70354 18.35792 1.18007 -OH2 1.31307 19.27594 -0.60298 -H1 2.28703 19.22312 -0.54494 -H2 1.15894 19.69800 -1.47928 -OH2 7.61837 16.94638 6.15495 -H1 7.03747 16.97217 6.94457 -H2 7.01471 16.57526 5.49060 -OH2 0.75783 20.28934 -3.07780 -H1 0.24971 20.02259 -3.86710 -H2 1.52032 20.73810 -3.49827 -OH2 4.37644 20.51997 4.68847 -H1 5.00572 19.95941 4.20545 -H2 4.07399 19.91444 5.39628 -OH2 -0.64596 16.48145 1.33162 -H1 -1.24965 15.72998 1.50319 -H2 0.12530 16.01443 0.97348 -OH2 3.26601 19.05251 6.98945 -H1 2.36422 19.42321 7.08673 -H2 3.70751 19.32336 7.81687 -OH2 7.42459 17.55359 -2.84205 -H1 6.46299 17.49013 -3.05747 -H2 7.49445 18.41540 -2.39150 -OH2 8.11662 19.68971 -1.15064 -H1 9.03151 19.50873 -0.85821 -H2 8.19961 20.55298 -1.59077 -OH2 -3.87304 22.64211 9.90181 -H1 -4.06535 22.31215 10.79578 -H2 -4.67499 22.39505 9.42750 -OH2 2.94715 22.21543 12.13495 -H1 2.34086 21.90348 11.43928 -H2 3.78502 21.77880 11.87230 -OH2 12.85011 19.93399 -1.59619 -H1 12.38563 19.75192 -2.44902 -H2 13.04224 20.88418 -1.75395 -OH2 8.89802 22.76464 6.54660 -H1 8.02425 22.81598 6.12624 -H2 9.47745 22.84432 5.77242 -OH2 -3.13727 22.51024 -3.36059 -H1 -2.94417 23.36569 -2.92071 -H2 -4.06813 22.38801 -3.07531 -OH2 -2.68549 17.60101 9.16134 -H1 -3.62905 17.74869 8.95383 -H2 -2.73842 16.81928 9.73293 -OH2 6.25911 17.12636 8.55872 -H1 7.07032 17.23388 9.08748 -H2 5.95074 16.22459 8.80337 -OH2 7.12865 16.45414 -0.21029 -H1 7.28661 16.84669 -1.09026 -H2 7.59553 17.07801 0.38452 -OH2 3.93202 18.79836 0.36180 -H1 4.73480 19.34570 0.48829 -H2 3.81398 18.44506 1.27066 -OH2 4.93441 19.45173 9.23573 -H1 5.09338 19.57132 10.18671 -H2 5.34277 18.57515 9.05438 -OH2 4.70365 15.60426 0.88700 -H1 4.70872 16.22445 1.63530 -H2 5.58841 15.78664 0.49280 -OH2 0.71392 16.98207 -2.13933 -H1 0.60083 17.71819 -1.50984 -H2 1.60225 16.66726 -1.86285 -OH2 10.82648 17.47773 10.39426 -H1 9.87496 17.68607 10.25251 -H2 11.03209 17.09944 9.52479 -OH2 9.50891 21.01767 4.05036 -H1 8.59143 20.70682 4.03282 -H2 9.92200 20.39339 4.68075 -OH2 -2.96699 19.82098 -4.40771 -H1 -2.92595 20.55039 -3.76955 -H2 -3.61122 19.21197 -3.99792 -OH2 -1.97964 14.67417 4.65573 -H1 -2.00379 14.47763 3.69447 -H2 -2.31206 13.83516 5.04090 -OH2 -2.61980 22.52404 12.71340 -H1 -2.08126 21.73587 12.59029 -H2 -2.82040 22.51573 13.67155 -OH2 1.44025 23.28257 -2.37762 -H1 1.33969 22.63596 -1.67396 -H2 1.97477 22.78870 -3.02826 -OH2 1.06187 21.27469 10.10596 -H1 0.36510 21.94596 9.93480 -H2 1.74522 21.50825 9.43470 -OH2 2.90640 21.66378 -4.06990 -H1 2.87811 21.86309 -5.03229 -H2 3.87634 21.54927 -3.94947 -OH2 6.64406 23.87375 13.50005 -H1 7.16850 23.30016 12.91832 -H2 6.06305 23.22766 13.93331 -OH2 1.55154 18.71624 10.96226 -H1 1.64246 18.09212 10.21058 -H2 1.41271 19.57146 10.49977 -OH2 1.86774 17.06075 8.68466 -H1 2.41548 17.46686 7.98903 -H2 1.00234 16.97555 8.22903 -OH2 3.20702 22.05676 8.65574 -H1 4.09259 21.84610 8.31835 -H2 3.19196 23.03106 8.61358 -OH2 7.53499 20.14404 13.57315 -H1 7.71081 19.19490 13.47442 -H2 8.42616 20.51996 13.52407 -OH2 8.86937 23.11715 11.66878 -H1 8.69663 24.04822 11.48640 -H2 9.85441 23.11882 11.73425 -OH2 -0.08469 19.36823 13.13712 -H1 -0.85604 18.78336 12.98575 -H2 0.42940 19.22610 12.31267 -OH2 2.54070 14.34231 9.21401 -H1 2.29517 15.26511 9.00099 -H2 1.84527 13.84376 8.73212 -OH2 3.80994 18.43863 12.53822 -H1 3.32793 18.12829 13.33115 -H2 3.05783 18.48243 11.90986 -OH2 6.49271 17.93059 11.81625 -H1 5.56434 17.87200 12.11956 -H2 6.94913 17.29774 12.40651 -OH2 8.21079 16.57425 13.55675 -H1 8.18436 15.59962 13.43949 -H2 7.91834 16.68139 14.48602 -OH2 -2.12286 17.46826 12.84244 -H1 -2.14122 16.65487 12.29720 -H2 -1.97942 17.07374 13.73106 -OH2 2.60856 13.66815 11.85651 -H1 3.17384 12.87739 11.74678 -H2 2.51988 13.93418 10.91630 -OH2 3.19151 15.30279 13.94425 -H1 3.04445 14.76062 13.13648 -H2 2.56042 16.04002 13.80960 -OH2 13.28407 22.73294 1.30890 -H1 12.40282 22.35223 1.52004 -H2 13.73950 22.70843 2.17303 -OH2 13.28467 22.61535 -2.16963 -H1 12.49080 23.07092 -2.52332 -H2 13.49527 23.18760 -1.41846 -OH2 11.79307 19.83313 -4.08456 -H1 11.55963 20.34140 -4.87023 -H2 11.50881 18.93230 -4.36829 -OH2 10.82108 21.47968 1.71588 -H1 10.83683 20.54404 1.45161 -H2 10.42260 21.41758 2.61709 -OH2 -4.46885 22.63455 6.07908 -H1 -4.32704 22.77470 5.11791 -H2 -3.53307 22.60580 6.39164 -OH2 11.54762 23.36047 11.84176 -H1 12.20684 22.64002 11.83143 -H2 11.83040 23.89753 11.06959 -OH2 13.20772 21.16912 11.72689 -H1 12.30898 20.77887 11.65544 -H2 13.72265 20.34946 11.88530 -OH2 11.03160 17.37097 -4.87452 -H1 11.54103 16.68745 -4.40169 -H2 10.18284 16.93839 -5.06326 -OH2 10.68781 18.99929 0.02003 -H1 10.92523 18.04297 0.08867 -H2 11.46289 19.32640 -0.47892 -OH2 11.00552 19.25037 5.65321 -H1 11.96069 19.41863 5.47136 -H2 10.98867 19.49173 6.59356 -OH2 11.35789 20.29230 8.34866 -H1 10.47003 20.51588 8.67848 -H2 11.71604 21.18510 8.15961 -OH2 -4.48756 18.64092 11.98628 -H1 -3.59128 18.34744 12.25411 -H2 -4.95906 17.78372 12.02322 -OH2 13.56388 14.42077 13.60709 -H1 14.16350 13.78891 13.15393 -H2 13.50784 15.13843 12.93732 -OH2 11.14425 16.27699 0.20383 -H1 11.32161 15.80902 1.04451 -H2 10.49168 15.66533 -0.19993 -OH2 -3.45868 17.03066 4.96415 -H1 -2.99025 16.17105 4.90585 -H2 -2.71207 17.63069 5.12250 -OH2 -5.23947 20.03403 5.63721 -H1 -4.48560 19.79162 5.06779 -H2 -5.02313 20.96676 5.82446 -OH2 12.92385 16.21692 11.66420 -H1 12.10714 16.75658 11.59441 -H2 12.73931 15.57905 10.94416 -OH2 13.08200 16.01335 -3.26217 -H1 13.76737 15.44827 -3.65286 -H2 13.64440 16.71472 -2.87366 -OH2 -4.79118 16.46655 -0.29730 -H1 -5.74175 16.42154 -0.10324 -H2 -4.80743 16.89243 -1.18172 -OH2 -4.57554 14.98938 8.27932 -H1 -5.34814 14.81782 8.83758 -H2 -4.97731 15.52178 7.56416 -OH2 12.00080 14.30977 9.85918 -H1 11.21988 14.38609 9.27955 -H2 12.29748 13.39748 9.62790 -OH2 5.30784 15.78782 4.18458 -H1 4.68905 15.08204 4.46272 -H2 6.07083 15.27818 3.84679 -OH2 10.35820 14.10476 4.41584 -H1 10.95755 14.56520 3.78841 -H2 9.48155 14.29817 4.03066 -OH2 12.08213 15.01064 2.50323 -H1 12.85234 14.47954 2.20658 -H2 12.52621 15.86575 2.71388 -OH2 -2.16469 14.20494 1.91199 -H1 -3.10304 14.09597 1.65021 -H2 -1.73620 13.47580 1.43937 -OH2 -3.56693 14.25098 -2.44945 -H1 -2.94458 14.79499 -2.96575 -H2 -3.93157 14.92848 -1.85792 -OH2 2.13007 14.97597 1.93872 -H1 3.00492 15.13872 1.54969 -H2 2.29811 14.20113 2.48667 -OH2 7.73292 14.45953 3.38253 -H1 7.94540 14.21948 2.46980 -H2 7.40240 13.59260 3.72355 -OH2 9.22869 14.54483 -0.78752 -H1 8.39747 15.03369 -0.64516 -H2 8.91451 13.62364 -0.64776 -OH2 -1.33649 15.91912 -3.72944 -H1 -0.73334 16.01687 -4.47313 -H2 -0.76445 16.21580 -2.99154 -OH2 3.30758 16.68224 -1.26696 -H1 3.66918 16.01094 -0.65874 -H2 3.51832 17.48817 -0.74938 -OH2 -2.34689 14.99010 11.53516 -H1 -2.87153 14.21160 11.81997 -H2 -1.48983 14.78096 11.96389 -OH2 -0.19757 14.30580 13.13353 -H1 0.68104 14.00084 12.84081 -H2 -0.55923 13.49705 13.54710 -OH2 8.35634 13.81867 13.24826 -H1 8.23922 13.32384 14.08811 -H2 9.30063 13.64507 13.05268 -OH2 17.00410 22.45160 6.76230 -H1 17.01114 21.66467 7.33954 -H2 17.56198 23.05804 7.26194 -OH2 14.69925 20.44600 0.47882 -H1 14.24669 21.26166 0.76395 -H2 14.05358 20.08962 -0.15496 -OH2 15.15397 22.51357 3.39859 -H1 15.42358 21.60134 3.65954 -H2 15.90224 22.78291 2.85481 -OH2 19.28325 17.86663 3.27840 -H1 19.36340 18.73376 2.83075 -H2 18.79884 17.35716 2.59219 -OH2 15.99895 20.02995 4.09862 -H1 16.64434 19.57680 4.67750 -H2 16.26547 19.67838 3.22345 -OH2 20.70045 21.57758 3.62051 -H1 21.51910 21.06870 3.81791 -H2 20.27484 20.97578 2.97093 -OH2 18.19574 16.73611 7.69088 -H1 17.96340 17.04505 6.79951 -H2 17.43067 17.05387 8.20603 -OH2 17.83112 18.48707 5.49053 -H1 18.47523 19.00178 6.02126 -H2 18.42062 18.14963 4.77614 -OH2 18.86769 23.29039 2.25983 -H1 18.93854 22.91898 1.35929 -H2 19.54866 22.79017 2.74940 -OH2 20.12345 22.50080 6.16414 -H1 20.28764 22.27651 5.21826 -H2 19.83430 23.43200 6.09156 -OH2 17.71022 22.98808 9.77961 -H1 17.66791 23.91960 10.04721 -H2 16.74918 22.77362 9.80828 -OH2 18.27313 22.78003 -0.45259 -H1 18.02566 23.48644 -1.07048 -H2 17.84141 22.01432 -0.84889 -OH2 23.58220 17.21637 -3.30991 -H1 22.98010 16.93973 -2.59690 -H2 23.28567 16.61678 -4.02217 -OH2 19.56492 19.98063 7.14641 -H1 18.78732 20.08147 7.73988 -H2 19.65811 20.88657 6.77866 -OH2 19.43904 20.09606 1.73782 -H1 18.47433 19.95144 1.61173 -H2 19.77493 19.80387 0.86124 -OH2 17.23967 20.21495 8.57704 -H1 16.99159 20.71372 9.36579 -H2 16.80485 19.35225 8.74654 -OH2 20.45400 17.55081 -4.65386 -H1 19.93117 17.27366 -3.87562 -H2 19.88292 18.25502 -5.01296 -OH2 13.57610 17.24833 2.78822 -H1 14.28873 17.35426 3.44143 -H2 14.04888 17.11311 1.94104 -OH2 14.70590 17.92700 -2.18049 -H1 15.34481 18.41947 -2.73877 -H2 14.10135 18.65096 -1.92815 -OH2 21.78645 16.98139 2.64215 -H1 20.91663 17.25953 2.99785 -H2 22.32221 16.99943 3.44979 -OH2 16.87297 19.23939 1.57772 -H1 16.08079 19.58421 1.09968 -H2 16.96725 18.34139 1.20773 -OH2 20.30939 19.24841 -0.67059 -H1 21.26335 19.41978 -0.68149 -H2 19.99133 19.70025 -1.48923 -OH2 19.43172 20.22542 -3.03853 -H1 18.91455 19.92742 -3.80876 -H2 20.16585 20.69407 -3.48525 -OH2 22.92024 20.01903 4.21640 -H1 23.82893 19.80467 3.97066 -H2 22.86557 19.66286 5.12165 -OH2 18.01388 16.61065 1.13960 -H1 17.50627 15.83161 1.47140 -H2 18.17301 16.34284 0.22672 -OH2 22.01817 18.68377 6.91428 -H1 21.20812 19.21886 7.04100 -H2 22.52041 18.85829 7.73502 -OH2 15.05349 22.27045 9.85905 -H1 14.61764 22.04787 10.70562 -H2 14.29908 22.52099 9.31516 -OH2 21.64198 22.11370 12.00329 -H1 20.91506 21.71406 11.48316 -H2 22.21859 22.37540 11.27479 -OH2 15.74030 22.54453 -3.45481 -H1 15.99350 23.38625 -3.01485 -H2 14.83321 22.46740 -3.08892 -OH2 16.06033 17.72629 9.17084 -H1 15.13243 17.99769 8.99942 -H2 15.92632 16.92655 9.69838 -OH2 22.91116 18.68258 0.64949 -H1 23.76714 18.41878 1.06210 -H2 22.32172 18.37330 1.36280 -OH2 22.99640 19.37039 9.40910 -H1 22.95816 20.32372 9.45290 -H2 23.74194 19.15580 10.01067 -OH2 19.65886 16.92172 -2.06557 -H1 19.58399 17.73875 -1.54222 -H2 20.60285 16.72536 -1.97371 -OH2 15.89406 19.79433 -3.80791 -H1 16.08951 20.72350 -3.57970 -H2 15.20353 19.89196 -4.46771 -OH2 16.52425 14.76716 4.67287 -H1 16.65097 14.63744 3.71235 -H2 16.36052 13.85822 4.98361 -OH2 16.18334 22.59913 12.74152 -H1 16.63760 21.76935 12.56996 -H2 16.03843 22.58252 13.70921 -OH2 20.11335 23.44468 -2.55438 -H1 19.98526 23.04932 -1.68465 -H2 20.70184 22.81304 -3.00150 -OH2 19.96687 21.41051 9.99852 -H1 19.16570 21.98012 9.95113 -H2 20.43435 21.67494 9.19561 -OH2 21.55507 21.59693 -4.11896 -H1 21.50332 21.78890 -5.08583 -H2 22.48352 21.36519 -4.04254 -OH2 20.32347 18.77077 10.95687 -H1 20.51437 18.10870 10.25883 -H2 20.23475 19.58536 10.42313 -OH2 20.67956 16.98031 8.74268 -H1 21.15080 17.41926 8.00897 -H2 19.77678 16.89188 8.35546 -OH2 22.77670 22.32445 9.15720 -H1 22.90939 22.08924 8.22315 -H2 22.29769 23.18010 9.05432 -OH2 18.72617 19.37869 13.10490 -H1 17.95248 18.80341 12.92932 -H2 19.24613 19.24737 12.27923 -OH2 21.56862 14.39496 9.04123 -H1 21.21970 15.31148 8.96277 -H2 20.96833 13.91919 8.43625 -OH2 22.64029 18.60120 12.58625 -H1 22.12464 18.32748 13.36368 -H2 21.91979 18.70385 11.93392 -OH2 16.72847 17.45229 12.79888 -H1 16.72534 16.64885 12.23916 -H2 16.81411 17.04767 13.68837 -OH2 21.41125 13.77701 11.73388 -H1 22.20651 13.23369 11.69871 -H2 21.34444 14.04327 10.79082 -OH2 21.88661 15.27927 13.98610 -H1 21.74324 14.83973 13.12217 -H2 21.34518 16.09128 13.88103 -OH2 14.38667 22.58985 6.05684 -H1 14.48761 22.79985 5.10633 -H2 15.33286 22.54707 6.32869 -OH2 14.34656 18.65355 12.06291 -H1 15.25321 18.34630 12.27180 -H2 13.87412 17.79822 12.06633 -OH2 15.30417 17.14980 5.05130 -H1 15.70599 16.25386 4.96084 -H2 16.09547 17.67032 5.26915 -OH2 13.59861 20.01101 5.63809 -H1 14.37432 19.73372 5.12162 -H2 13.81037 20.95298 5.78706 -OH2 14.26545 16.56784 0.19922 -H1 13.37246 16.26500 -0.02485 -H2 14.56985 16.92963 -0.65487 -OH2 14.25983 14.83906 8.16533 -H1 13.51264 14.77979 8.77906 -H2 13.91135 15.49000 7.52107 -OH2 16.62813 14.38067 1.90022 -H1 15.69164 14.27248 1.61885 -H2 16.94139 13.45933 1.79375 -OH2 21.20851 14.36074 2.06955 -H1 21.47462 15.29603 2.05246 -H2 21.12363 14.26185 3.04766 -OH2 22.24729 16.50295 -0.95266 -H1 21.68896 15.95531 -0.37924 -H2 22.38532 17.30663 -0.40588 -OH2 16.49954 14.97793 11.49685 -H1 15.95333 14.20199 11.73868 -H2 17.33383 14.75974 11.96049 -OH2 18.61921 14.28137 13.12726 -H1 19.49566 14.02351 12.78911 -H2 18.27714 13.44351 13.48918 -OH2 -11.81312 -13.87646 20.62366 -H1 -12.00543 -12.93706 20.40392 -H2 -12.50837 -14.30857 20.09615 -OH2 -9.47161 -11.79581 22.81021 -H1 -10.25116 -12.36314 22.85779 -H2 -9.49470 -11.38283 23.69280 -OH2 -22.97070 -17.00376 19.56515 -H1 -22.82571 -16.20535 20.12475 -H2 -23.92388 -16.96676 19.42671 -OH2 -22.55906 -15.21348 21.52611 -H1 -22.32557 -15.99839 22.05070 -H2 -21.92112 -14.55867 21.91982 -OH2 -12.14870 -6.36989 22.67540 -H1 -11.70282 -7.06944 22.16190 -H2 -12.62882 -6.90959 23.33437 -OH2 -18.08427 -19.85428 22.23564 -H1 -18.12855 -18.96127 21.83966 -H2 -18.64762 -20.33657 21.59829 -OH2 -10.46336 -19.48982 20.29003 -H1 -9.97279 -19.94764 21.01673 -H2 -9.72620 -19.07623 19.80893 -OH2 -22.00705 -17.63569 22.69479 -H1 -21.23797 -17.98176 23.17317 -H2 -21.80604 -17.97506 21.79801 -OH2 -16.58354 -16.16318 22.29826 -H1 -15.78392 -16.71837 22.43061 -H2 -17.11301 -16.73370 21.69909 -OH2 -12.31527 -11.42820 19.61228 -H1 -12.42920 -11.28514 18.65922 -H2 -12.77261 -10.63152 19.96981 -OH2 -9.21535 -20.65931 22.34228 -H1 -9.73927 -21.47211 22.48581 -H2 -8.74727 -20.55834 23.19485 -OH2 -22.45300 -11.54536 17.99938 -H1 -23.42023 -11.49939 18.01100 -H2 -22.19598 -10.74547 18.49201 -OH2 -15.80992 -23.62533 23.40883 -H1 -16.09187 -24.55093 23.32679 -H2 -16.24343 -23.35699 24.23619 -OH2 -10.77605 -8.12467 20.93749 -H1 -10.28564 -8.96808 20.79945 -H2 -10.01140 -7.50174 20.97708 -OH2 -9.45554 -10.45899 20.34496 -H1 -9.98137 -11.10430 19.85343 -H2 -9.31163 -10.92499 21.19426 -OH2 -13.27990 -14.79980 18.44766 -H1 -13.95639 -14.15199 18.15884 -H2 -12.63167 -14.74203 17.72347 -OH2 -13.19816 -16.08457 15.03272 -H1 -12.58938 -15.90152 15.77260 -H2 -12.64984 -16.69908 14.50312 -OH2 -9.72366 -14.62395 19.06750 -H1 -10.41255 -14.35354 19.71995 -H2 -9.12801 -15.14300 19.64600 -OH2 -18.13961 -14.08170 21.30840 -H1 -18.40078 -14.41199 20.42204 -H2 -17.54913 -14.79881 21.62461 -OH2 -17.55133 -10.40204 23.29143 -H1 -17.59754 -10.39269 22.32030 -H2 -17.71552 -11.37028 23.46372 -OH2 -11.09050 -15.35019 16.78534 -H1 -10.54004 -15.00214 17.52305 -H2 -10.56599 -15.04408 16.00483 -OH2 -13.25436 -8.97214 20.29987 -H1 -12.36965 -8.66942 20.59568 -H2 -13.62727 -8.15590 19.94603 -OH2 -7.65282 -23.64867 16.08081 -H1 -8.28623 -23.29925 16.74416 -H2 -7.13664 -22.84059 15.87261 -OH2 -19.03357 -14.78850 18.68178 -H1 -19.58888 -14.17203 18.16099 -H2 -19.62526 -15.54340 18.78140 -OH2 -6.10430 -9.38861 15.22062 -H1 -5.87866 -8.43661 15.29606 -H2 -5.21064 -9.79310 15.21065 -OH2 -13.50654 -6.05761 18.79465 -H1 -13.82195 -5.94778 17.88251 -H2 -13.80278 -5.22703 19.21341 -OH2 -20.00822 -7.04096 20.85299 -H1 -19.77122 -7.37610 21.74712 -H2 -20.81821 -7.55274 20.68735 -OH2 -10.78215 -6.53306 15.60650 -H1 -10.27044 -7.28775 15.23882 -H2 -10.64719 -6.65942 16.57069 -OH2 -10.87480 -6.64646 18.38268 -H1 -11.82537 -6.51834 18.59808 -H2 -10.59475 -7.18980 19.13990 -OH2 -9.56047 -14.79666 14.62056 -H1 -9.71317 -14.62666 13.67200 -H2 -8.62180 -14.53583 14.70509 -OH2 -13.94344 -20.66740 15.47873 -H1 -14.53272 -20.82475 16.24159 -H2 -14.34435 -21.27712 14.82406 -OH2 -18.19734 -17.63156 20.65405 -H1 -19.16601 -17.77542 20.55925 -H2 -17.90470 -17.94358 19.76767 -OH2 -12.74031 -17.25703 19.51887 -H1 -12.97271 -16.38049 19.13932 -H2 -12.04651 -17.56678 18.90350 -OH2 -11.81411 -17.74003 22.05438 -H1 -12.21009 -17.27569 21.28717 -H2 -11.42831 -18.49775 21.57284 -OH2 -17.17699 -20.26675 14.15109 -H1 -17.56575 -20.37620 15.04366 -H2 -17.76084 -19.56312 13.79783 -OH2 -23.35172 -20.24911 21.20166 -H1 -22.79871 -20.36928 22.00333 -H2 -22.92852 -20.83622 20.55673 -OH2 -22.35559 -19.50588 17.29071 -H1 -21.84523 -18.89136 16.72301 -H2 -23.11937 -19.65042 16.71111 -OH2 -15.39805 -20.20655 21.53058 -H1 -16.31510 -20.13846 21.86738 -H2 -14.95648 -20.60171 22.31505 -OH2 -20.75618 -18.40478 20.29642 -H1 -21.54138 -18.11998 19.77997 -H2 -20.52377 -19.26497 19.88842 -OH2 -17.47928 -18.51632 18.18332 -H1 -16.50567 -18.49022 18.20325 -H2 -17.69440 -18.01323 17.36276 -OH2 -18.06747 -17.41895 15.76842 -H1 -18.61562 -17.68066 15.00531 -H2 -17.31602 -16.98320 15.31558 -OH2 -14.42135 -17.64674 23.11780 -H1 -13.51185 -17.76839 22.78347 -H2 -14.52433 -18.40055 23.71344 -OH2 -19.50086 -20.86769 20.02417 -H1 -20.08552 -21.62368 20.26166 -H2 -18.83217 -21.30428 19.48417 -OH2 -15.14091 -12.89658 17.61270 -H1 -15.89772 -13.29404 17.13109 -H2 -15.55410 -12.70444 18.48829 -OH2 -11.38164 -20.00774 15.84217 -H1 -12.35348 -20.09589 15.68470 -H2 -11.31556 -19.17029 16.34282 -OH2 -10.78348 -17.96163 17.61333 -H1 -9.85843 -18.06665 17.90205 -H2 -10.78860 -17.05301 17.24893 -OH2 -20.53799 -13.86999 22.71719 -H1 -19.70999 -13.86814 22.19789 -H2 -20.21461 -13.82109 23.61952 -OH2 -13.04877 -11.30620 16.81245 -H1 -13.45331 -10.41341 16.93412 -H2 -13.80076 -11.89012 17.05190 -OH2 -5.93109 -17.56946 17.17685 -H1 -6.39160 -17.78300 16.32969 -H2 -5.78872 -16.60744 17.01203 -OH2 -7.32013 -9.02148 17.76117 -H1 -7.89062 -9.73571 18.07802 -H2 -7.05012 -9.32931 16.87768 -OH2 -17.68360 -9.83332 20.55618 -H1 -17.29267 -8.96936 20.31002 -H2 -18.56143 -9.74421 20.17080 -OH2 -21.87603 -15.12461 15.41267 -H1 -21.18113 -14.59194 15.85862 -H2 -22.65138 -14.77533 15.86950 -OH2 -16.46325 -12.27168 19.95695 -H1 -16.77066 -11.37993 20.21175 -H2 -17.00721 -12.83438 20.53971 -OH2 -17.50301 -7.12035 19.76473 -H1 -18.42912 -6.98295 20.05723 -H2 -17.10804 -6.25149 20.00209 -OH2 -9.71405 -10.90626 15.57952 -H1 -9.43230 -11.39710 16.38877 -H2 -10.65509 -11.13929 15.54870 -OH2 -5.43199 -6.72718 15.68564 -H1 -4.87106 -5.96459 15.46907 -H2 -6.23669 -6.25300 15.98554 -OH2 -8.83098 -12.37937 17.67542 -H1 -9.17388 -13.14425 18.17776 -H2 -7.86767 -12.51187 17.79111 -OH2 -15.90733 -9.96229 13.98525 -H1 -15.88432 -10.83889 13.55372 -H2 -16.38166 -10.17105 14.81483 -OH2 -17.17665 -10.28262 16.43043 -H1 -16.65039 -10.79922 17.05440 -H2 -17.04050 -9.36525 16.76158 -OH2 -20.61327 -13.22301 16.94464 -H1 -21.32013 -12.70975 17.40595 -H2 -20.19140 -12.47860 16.47217 -OH2 -11.74861 -21.15299 18.46795 -H1 -11.71043 -20.74652 17.58296 -H2 -11.34862 -20.45541 19.03194 -OH2 -14.15991 -8.84849 17.03629 -H1 -15.06138 -8.50738 17.20760 -H2 -13.71650 -8.01893 16.79712 -OH2 -14.80831 -19.04327 19.13646 -H1 -14.09140 -18.39563 19.30872 -H2 -15.06041 -19.28690 20.05520 -OH2 -13.87303 -22.01705 20.03940 -H1 -14.23702 -21.23194 20.49941 -H2 -13.18601 -21.61833 19.45936 -OH2 -16.62916 -7.73460 17.27886 -H1 -16.64017 -6.87429 16.80512 -H2 -16.95033 -7.46138 18.16881 -OH2 -18.11733 -20.79693 16.70228 -H1 -18.20306 -20.01040 17.27691 -H2 -17.22802 -21.10582 16.97849 -OH2 -9.44921 -16.73800 23.12085 -H1 -10.34948 -17.03656 22.86179 -H2 -9.28943 -17.25955 23.91991 -OH2 -19.75881 -10.92089 15.62581 -H1 -18.94405 -10.53945 16.01245 -H2 -19.35200 -11.46516 14.92172 -OH2 -21.69180 -17.87443 15.21663 -H1 -21.72899 -16.90187 15.29973 -H2 -22.15808 -18.05234 14.39510 -OH2 -20.87608 -23.13180 23.58168 -H1 -20.71753 -23.03807 22.62084 -H2 -21.42044 -23.93036 23.60333 -OH2 -21.87819 -9.12653 19.46341 -H1 -22.63433 -8.67135 19.84812 -H2 -21.64380 -8.53950 18.71968 -OH2 -13.82220 -8.18949 13.88465 -H1 -14.54615 -8.84612 14.01713 -H2 -13.07438 -8.77589 13.67370 -OH2 -9.43778 -8.53220 14.28414 -H1 -9.41323 -9.37120 14.79616 -H2 -8.62010 -8.58290 13.75757 -OH2 -18.37796 -12.74665 14.17200 -H1 -18.03532 -13.23453 14.95217 -H2 -17.54974 -12.66198 13.65324 -OH2 -12.49746 -11.28526 14.11037 -H1 -12.81995 -11.32223 15.03374 -H2 -12.65212 -12.21290 13.82021 -OH2 -17.26135 -14.16804 16.35339 -H1 -17.75417 -14.59874 17.07528 -H2 -16.87099 -14.93205 15.87769 -OH2 -15.94962 -16.03350 14.73782 -H1 -15.95258 -15.73990 13.80189 -H2 -14.98277 -16.11301 14.89349 -OH2 -6.95314 -13.97761 14.33044 -H1 -6.94171 -14.19555 13.37699 -H2 -7.05790 -12.99798 14.27029 -OH2 -16.06712 -5.34395 15.96073 -H1 -15.14112 -5.65072 15.90379 -H2 -16.04899 -4.61052 15.32354 -OH2 -22.24050 -10.42494 14.46014 -H1 -21.47083 -10.52813 15.06541 -H2 -22.43750 -11.35528 14.23565 -OH2 -22.80794 -7.30134 21.79016 -H1 -23.29948 -8.12574 21.79517 -H2 -22.82161 -7.13640 22.75402 -OH2 -6.14871 -13.00416 18.09532 -H1 -5.35836 -12.43316 18.18451 -H2 -6.00316 -13.65754 18.81697 -OH2 -5.74987 -15.02265 19.90011 -H1 -6.56016 -15.43200 20.26640 -H2 -5.19584 -14.90233 20.70708 -OH2 -5.49605 -15.00649 16.36113 -H1 -6.03833 -14.71753 15.59046 -H2 -5.74372 -14.29750 16.99324 -OH2 -7.03311 -17.92394 14.72150 -H1 -7.31657 -17.35206 13.99731 -H2 -7.35322 -18.79234 14.39270 -OH2 -8.13606 -16.28312 20.69380 -H1 -8.19649 -17.17422 20.30340 -H2 -8.56685 -16.41354 21.56705 -OH2 -7.98597 -20.34643 13.85075 -H1 -7.44621 -20.88673 14.45996 -H2 -8.81103 -20.85949 13.77354 -OH2 -8.19337 -18.54212 18.88246 -H1 -7.87685 -19.47385 18.94342 -H2 -7.45393 -18.14903 18.38259 -OH2 -7.46058 -21.21620 18.93787 -H1 -7.40103 -21.67717 19.80256 -H2 -8.15242 -21.75365 18.49730 -OH2 -22.05114 -20.62624 23.63787 -H1 -21.59317 -21.48544 23.58926 -H2 -21.84573 -20.39601 24.55947 -OH2 -6.04812 -21.50709 15.52632 -H1 -5.47353 -22.05987 14.94879 -H2 -5.40376 -20.86617 15.88164 -OH2 -23.08925 -21.72147 18.65286 -H1 -23.98557 -21.75068 18.28674 -H2 -22.74440 -20.87911 18.26897 -OH2 -8.74804 -6.44511 20.75830 -H1 -7.93310 -6.45099 20.21984 -H2 -8.42850 -6.10791 21.62072 -OH2 -19.29538 -8.25059 23.21046 -H1 -19.79069 -9.03803 23.45489 -H2 -18.39353 -8.61905 23.22403 -OH2 -13.90655 -21.61989 23.29156 -H1 -14.49946 -22.39856 23.37901 -H2 -13.02467 -22.00577 23.31599 -OH2 -8.10017 -23.82624 23.07901 -H1 -7.46828 -23.42084 22.45031 -H2 -8.91410 -23.36612 22.82546 -OH2 -6.61817 -22.67945 21.09893 -H1 -6.02341 -23.29124 20.63951 -H2 -6.01656 -21.92788 21.32073 -OH2 -20.85789 -23.03799 20.84108 -H1 -21.66761 -23.55397 20.68598 -H2 -20.19708 -23.76203 20.92887 -OH2 -21.77003 -23.27744 16.71459 -H1 -21.46968 -22.53437 16.15639 -H2 -22.22602 -22.80236 17.43818 -OH2 -16.28624 -23.20607 20.63822 -H1 -15.42897 -22.83039 20.38400 -H2 -16.15743 -23.32384 21.59489 -OH2 -10.68877 -23.00747 22.44642 -H1 -11.14837 -23.33899 21.64872 -H2 -10.87959 -23.70909 23.07664 -OH2 -9.47897 -22.80060 17.97466 -H1 -10.32871 -22.34311 18.13787 -H2 -9.63111 -23.65318 18.43693 -OH2 -21.74554 -7.18823 17.29799 -H1 -22.64677 -7.53978 17.11221 -H2 -21.85237 -6.26238 16.99767 -OH2 -20.18654 -21.62670 15.05315 -H1 -19.72904 -22.36985 14.62363 -H2 -19.50788 -21.31819 15.69552 -OH2 -15.56508 -21.21220 17.67654 -H1 -15.47663 -21.86539 18.38529 -H2 -15.28241 -20.39579 18.14712 -OH2 -13.52595 -6.36463 15.88217 -H1 -12.56216 -6.22677 15.77131 -H2 -13.69380 -6.95734 15.11191 -OH2 -6.68324 -6.60751 18.86573 -H1 -6.90327 -7.49564 18.49557 -H2 -6.91077 -6.03566 18.10447 -OH2 -20.48491 -6.62274 14.52230 -H1 -20.75779 -6.94287 15.39729 -H2 -19.68695 -7.17965 14.35713 -OH2 7.09797 -13.87869 20.50513 -H1 6.91383 -12.92294 20.36943 -H2 6.36712 -14.25571 19.98515 -OH2 9.36836 -11.78683 22.81165 -H1 8.62906 -12.39635 22.92527 -H2 9.36092 -11.33857 23.67633 -OH2 -4.11994 -17.40787 19.25824 -H1 -4.44566 -16.60030 19.69134 -H2 -4.80058 -17.51316 18.56845 -OH2 -4.03711 -15.00927 21.97849 -H1 -3.62969 -15.86327 22.24551 -H2 -3.29800 -14.40494 22.22860 -OH2 6.71726 -6.37062 22.66394 -H1 7.16828 -7.07499 22.16267 -H2 6.23634 -6.90275 23.32883 -OH2 0.73420 -19.86882 22.26396 -H1 0.70209 -18.98728 21.84549 -H2 0.19630 -20.37735 21.62857 -OH2 8.48188 -19.37403 20.16211 -H1 8.92025 -19.85606 20.90704 -H2 9.26427 -19.01608 19.69975 -OH2 -2.82112 -17.37243 22.66645 -H1 -2.29576 -17.85451 23.31791 -H2 -2.57210 -17.84528 21.84608 -OH2 2.28999 -16.15718 22.27999 -H1 3.09231 -16.70353 22.43698 -H2 1.76397 -16.75307 21.70490 -OH2 6.58807 -11.38540 19.59782 -H1 6.44977 -11.25544 18.64482 -H2 6.10830 -10.60050 19.95407 -OH2 9.55081 -20.60767 22.30987 -H1 9.07377 -21.45200 22.43251 -H2 10.05115 -20.53214 23.14671 -OH2 -3.79711 -11.46714 17.97869 -H1 -3.92377 -11.02112 17.12166 -H2 -3.49679 -10.71899 18.54062 -OH2 3.06096 -23.63517 23.41998 -H1 2.83029 -24.57378 23.33059 -H2 2.61237 -23.40149 24.24839 -OH2 8.08368 -8.14659 20.94199 -H1 8.57960 -8.98432 20.79933 -H2 8.84420 -7.51765 20.97551 -OH2 9.37174 -10.50371 20.33093 -H1 8.69910 -11.07753 19.93784 -H2 9.53260 -10.94520 21.19076 -OH2 5.47606 -14.73443 18.40722 -H1 4.79230 -14.05906 18.21113 -H2 5.87403 -14.84269 17.53373 -OH2 5.16658 -16.71953 15.56080 -H1 5.79037 -16.99491 16.23168 -H2 5.73580 -16.17356 14.96441 -OH2 9.29573 -14.64637 19.08540 -H1 8.53986 -14.36909 19.65617 -H2 9.81057 -15.16845 19.73654 -OH2 0.71892 -14.10483 21.34380 -H1 0.53805 -14.43699 20.44555 -H2 1.33839 -14.78951 21.68431 -OH2 1.21712 -10.44768 23.30330 -H1 1.22358 -10.48544 22.34042 -H2 1.05148 -11.41432 23.52253 -OH2 7.73187 -15.68920 16.72433 -H1 7.88147 -14.81597 17.11437 -H2 7.51592 -15.45347 15.78762 -OH2 5.59870 -8.94988 20.27979 -H1 6.48354 -8.65968 20.58918 -H2 5.23032 -8.11788 19.95814 -OH2 11.21708 -23.63577 16.08320 -H1 10.58131 -23.27902 16.73636 -H2 11.77364 -22.84521 15.90459 -OH2 -0.16301 -14.81422 18.54663 -H1 -0.75721 -14.18229 18.08834 -H2 -0.79193 -15.46431 18.87798 -OH2 12.77997 -9.41004 15.28790 -H1 13.00755 -8.45639 15.29959 -H2 13.66920 -9.82106 15.23651 -OH2 5.33911 -6.06192 18.81544 -H1 5.04549 -5.94204 17.89780 -H2 5.04120 -5.23116 19.23379 -OH2 -1.28454 -7.08402 20.76790 -H1 -1.09361 -7.42205 21.67052 -H2 -1.87148 -7.77276 20.41574 -OH2 8.07951 -6.52575 15.59304 -H1 8.57951 -7.28520 15.21872 -H2 8.22331 -6.65476 16.55528 -OH2 7.98183 -6.62886 18.38143 -H1 7.03285 -6.51237 18.60818 -H2 8.28344 -7.15595 19.14114 -OH2 4.85151 -20.71947 15.40441 -H1 4.37423 -20.97896 16.21881 -H2 4.45105 -21.34211 14.75772 -OH2 0.65433 -17.64176 20.64775 -H1 -0.30880 -17.82172 20.58223 -H2 0.94119 -17.93982 19.75489 -OH2 6.06024 -17.16645 19.49989 -H1 5.79302 -16.27359 19.18752 -H2 6.85671 -17.32539 18.97979 -OH2 7.03609 -17.75459 22.03398 -H1 6.63472 -17.27476 21.28228 -H2 7.46518 -18.47779 21.53991 -OH2 1.39174 -20.28009 13.89583 -H1 1.78897 -19.82628 14.64232 -H2 0.67213 -20.77371 14.36896 -OH2 -4.86462 -20.65830 21.45955 -H1 -4.32825 -20.44814 22.25401 -H2 -4.21320 -20.61473 20.75396 -OH2 -4.13174 -19.71596 16.63864 -H1 -3.23142 -19.36943 16.57556 -H2 -4.64846 -18.91315 16.85618 -OH2 3.46913 -20.17006 21.54291 -H1 2.56874 -20.13628 21.92138 -H2 3.94555 -20.61130 22.28303 -OH2 -1.88271 -18.53089 20.37547 -H1 -2.69110 -18.31112 19.85885 -H2 -1.59471 -19.39829 20.02052 -OH2 1.41275 -18.52746 18.18182 -H1 2.38510 -18.55694 18.29450 -H2 1.29883 -18.11644 17.29904 -OH2 0.68980 -17.59127 15.67395 -H1 -0.03380 -16.94947 15.58402 -H2 1.43726 -17.09335 15.26850 -OH2 4.43120 -17.62781 23.12843 -H1 5.34332 -17.76584 22.80717 -H2 4.28558 -18.40876 23.67886 -OH2 -0.59064 -20.93862 19.99587 -H1 -1.18152 -21.68387 20.25089 -H2 0.17333 -21.42403 19.65086 -OH2 3.65401 -12.81536 17.59153 -H1 2.91090 -13.21432 17.09148 -H2 3.22788 -12.63813 18.46460 -OH2 7.27791 -19.77252 15.98725 -H1 6.36788 -20.07167 15.74816 -H2 7.38758 -19.01715 15.39701 -OH2 -1.70668 -13.76612 22.75577 -H1 -0.88252 -13.80597 22.23358 -H2 -1.39881 -14.01970 23.63455 -OH2 5.81041 -11.32119 16.78949 -H1 5.41791 -10.41997 16.88249 -H2 5.03944 -11.88108 17.01899 -OH2 12.89584 -17.62830 17.17869 -H1 12.61670 -17.93757 16.28880 -H2 13.18162 -16.71506 16.93626 -OH2 11.55169 -8.99103 17.77265 -H1 10.95730 -9.69832 18.05597 -H2 11.84712 -9.29030 16.89164 -OH2 1.19971 -9.82902 20.54908 -H1 1.60792 -8.97460 20.29454 -H2 0.30333 -9.68443 20.22929 -OH2 -2.87031 -15.38956 15.62570 -H1 -2.43474 -14.65855 16.11771 -H2 -3.79913 -15.25281 15.92306 -OH2 2.36143 -12.28183 19.95639 -H1 2.09212 -11.37290 20.19693 -H2 1.84705 -12.80907 20.59410 -OH2 1.27554 -7.13683 19.76294 -H1 0.35393 -6.94805 20.03446 -H2 1.71537 -6.28871 20.00601 -OH2 9.15674 -10.86921 15.59863 -H1 9.44451 -11.40642 16.37424 -H2 8.23454 -11.15365 15.51089 -OH2 13.41106 -6.72601 15.66662 -H1 13.95834 -5.96801 15.41020 -H2 12.61365 -6.25415 15.98824 -OH2 10.02870 -12.45632 17.60102 -H1 9.71938 -13.12392 18.24341 -H2 10.99221 -12.47342 17.77408 -OH2 2.94695 -9.96227 13.98014 -H1 2.97195 -10.84005 13.55130 -H2 2.49354 -10.17089 14.81997 -OH2 1.63601 -10.28237 16.42335 -H1 2.20647 -10.78997 17.01544 -H2 1.77229 -9.36585 16.75940 -OH2 -1.89018 -13.21903 17.04572 -H1 -2.60744 -12.72418 17.49875 -H2 -1.47148 -12.48131 16.55734 -OH2 7.09736 -21.04683 18.45204 -H1 7.15291 -20.57619 17.59200 -H2 7.56912 -20.41889 19.04086 -OH2 4.66136 -8.87491 17.01350 -H1 3.76917 -8.51595 17.19230 -H2 5.13180 -8.05002 16.80975 -OH2 4.00024 -18.99519 19.14021 -H1 4.71730 -18.34614 19.30669 -H2 3.78675 -19.27503 20.06006 -OH2 5.00059 -22.01364 20.01090 -H1 4.71128 -21.23536 20.52654 -H2 5.68907 -21.62777 19.42277 -OH2 2.19108 -7.75817 17.29400 -H1 2.22542 -6.89566 16.82176 -H2 1.86709 -7.47335 18.17907 -OH2 0.72599 -20.92094 16.89621 -H1 0.71915 -20.14959 17.49523 -H2 1.62390 -21.26507 17.07790 -OH2 9.42221 -16.72393 23.12488 -H1 8.52228 -17.05797 22.92238 -H2 9.66730 -17.24094 23.90706 -OH2 -0.94978 -10.97850 15.62915 -H1 -0.14038 -10.56313 15.99611 -H2 -0.52282 -11.54471 14.95026 -OH2 -2.42554 -17.72128 14.14503 -H1 -2.60614 -16.96272 14.73935 -H2 -3.29914 -18.12797 14.03205 -OH2 -2.08862 -23.05606 23.61722 -H1 -1.99483 -23.10197 22.64501 -H2 -2.38058 -23.95426 23.83561 -OH2 -3.12131 -9.13069 19.37169 -H1 -3.77674 -8.92722 20.04692 -H2 -3.26620 -8.41438 18.70529 -OH2 5.03375 -8.14077 13.85823 -H1 4.38510 -8.86502 14.00915 -H2 5.81595 -8.63846 13.53720 -OH2 9.40667 -8.53035 14.26950 -H1 9.45794 -9.36528 14.78754 -H2 10.21578 -8.57330 13.72377 -OH2 0.50327 -12.72959 14.18947 -H1 0.86629 -13.19164 14.97720 -H2 1.32303 -12.64949 13.65326 -OH2 6.45839 -11.53716 14.07358 -H1 6.09431 -11.53629 14.97981 -H2 6.52282 -12.49585 13.88841 -OH2 1.55998 -14.11244 16.36057 -H1 1.09988 -14.50775 17.12726 -H2 1.95094 -14.88919 15.90399 -OH2 2.68209 -16.07082 14.76549 -H1 2.85152 -15.80133 13.83606 -H2 3.60301 -16.30779 15.04934 -OH2 11.82635 -14.03621 14.35042 -H1 11.74744 -14.26339 13.39585 -H2 11.71595 -13.06114 14.25626 -OH2 2.77080 -5.44309 15.92705 -H1 3.71119 -5.70881 15.90629 -H2 2.78439 -4.71839 15.27362 -OH2 -3.64696 -10.66064 15.20311 -H1 -2.68081 -10.69123 15.38133 -H2 -3.73814 -11.38305 14.54050 -OH2 -4.75237 -5.56377 20.46171 -H1 -5.37998 -5.93758 19.80285 -H2 -4.55970 -6.35492 21.00260 -OH2 -4.17676 -7.68271 22.16352 -H1 -4.82771 -8.21938 22.62834 -H2 -3.78625 -7.17335 22.88926 -OH2 12.70436 -12.98817 18.09940 -H1 13.48601 -12.40108 18.17968 -H2 12.85275 -13.61456 18.84473 -OH2 13.05869 -14.98968 19.91438 -H1 12.28257 -15.44020 20.30523 -H2 13.64689 -14.88606 20.70017 -OH2 13.17592 -15.06082 16.40863 -H1 12.81012 -14.68351 15.56966 -H2 13.08593 -14.27926 16.99799 -OH2 11.53271 -17.70709 14.77020 -H1 11.59104 -17.38617 13.85296 -H2 11.24896 -18.63591 14.57829 -OH2 10.74848 -16.33871 20.70787 -H1 10.74523 -17.24137 20.32927 -H2 10.31839 -16.48101 21.58029 -OH2 10.75175 -20.24283 14.30876 -H1 11.43137 -20.85298 14.65221 -H2 10.07358 -20.83473 13.94705 -OH2 10.87149 -18.54397 18.97144 -H1 11.08062 -19.50780 18.99772 -H2 11.63370 -18.23103 18.45333 -OH2 11.34620 -21.24583 18.93500 -H1 11.42617 -21.72727 19.78673 -H2 10.65110 -21.77639 18.49203 -OH2 -3.18982 -20.54368 23.64536 -H1 -2.85158 -21.45035 23.50765 -H2 -2.75563 -20.35349 24.49603 -OH2 12.91145 -21.54720 15.61614 -H1 13.44349 -22.09726 14.99447 -H2 13.60107 -20.96329 15.98989 -OH2 -4.69066 -21.70801 18.47740 -H1 -5.64171 -21.59293 18.66699 -H2 -4.53136 -20.93916 17.89905 -OH2 10.10434 -6.46692 20.74596 -H1 10.92788 -6.45097 20.22173 -H2 10.40277 -6.12635 21.61554 -OH2 -0.45105 -8.25379 23.12467 -H1 -0.69670 -9.14629 23.39163 -H2 0.50915 -8.38117 23.07552 -OH2 4.94374 -21.63111 23.23973 -H1 4.36288 -22.41631 23.35566 -H2 5.83060 -21.99573 23.33644 -OH2 10.81489 -23.72304 23.14022 -H1 11.42959 -23.35532 22.47364 -H2 9.97883 -23.33878 22.84058 -OH2 12.23211 -22.68188 21.07396 -H1 12.84452 -23.26420 20.59833 -H2 12.81220 -21.91606 21.30419 -OH2 -2.02091 -23.06730 20.83042 -H1 -2.73416 -23.56593 20.40914 -H2 -1.31831 -23.75360 20.93018 -OH2 -2.84833 -23.10295 16.86130 -H1 -2.78540 -22.33373 16.28347 -H2 -3.43810 -22.76544 17.56676 -OH2 2.43794 -23.00585 20.55614 -H1 3.33785 -22.70972 20.35273 -H2 2.53206 -23.25898 21.48754 -OH2 8.18030 -23.04728 22.44986 -H1 7.68460 -23.46242 21.71387 -H2 8.04832 -23.68321 23.16012 -OH2 9.31434 -22.80000 17.94739 -H1 8.47064 -22.33744 18.12016 -H2 9.16682 -23.65470 18.40765 -OH2 -3.38881 -7.17723 17.49274 -H1 -4.19610 -7.24626 16.94991 -H2 -3.21388 -6.21943 17.38007 -OH2 -0.99121 -21.19152 14.77895 -H1 -0.86419 -22.10491 14.43958 -H2 -0.54819 -21.23772 15.66028 -OH2 3.39025 -21.23927 17.67245 -H1 3.48787 -21.89926 18.37649 -H2 3.66714 -20.42490 18.14597 -OH2 5.34174 -6.38103 15.90270 -H1 6.30373 -6.22747 15.78978 -H2 5.18266 -6.96448 15.12334 -OH2 12.18670 -6.59013 18.87823 -H1 11.97189 -7.48073 18.51001 -H2 11.95309 -6.02304 18.11520 -OH2 -1.69986 -6.63984 14.38160 -H1 -1.88211 -6.72866 15.32786 -H2 -0.89341 -7.19745 14.27766 -OH2 14.64598 -17.40829 19.33112 -H1 14.37777 -16.55068 19.69935 -H2 14.00129 -17.51200 18.61286 -OH2 14.81150 -15.02642 21.96289 -H1 15.21929 -15.87831 22.23051 -H2 15.54348 -14.41831 22.22440 -OH2 19.00645 -19.74249 22.43580 -H1 19.25936 -18.94264 21.93480 -H2 18.61456 -20.26605 21.71258 -OH2 16.02390 -17.40555 22.68951 -H1 16.69824 -17.84871 23.21829 -H2 16.19644 -17.82156 21.81933 -OH2 21.09685 -16.20153 22.24179 -H1 21.87702 -16.76344 22.40652 -H2 20.55036 -16.79758 21.67615 -OH2 15.03661 -11.44689 17.97648 -H1 14.94163 -11.04994 17.08881 -H2 15.36543 -10.68385 18.49743 -OH2 21.57757 -23.46366 23.33969 -H1 21.74237 -24.41092 23.37958 -H2 21.31859 -23.26047 24.25030 -OH2 19.53273 -14.09679 21.31447 -H1 19.27239 -14.39436 20.41608 -H2 20.13157 -14.82372 21.59182 -OH2 20.16468 -10.48632 23.31101 -H1 20.16629 -10.59998 22.34551 -H2 20.00442 -11.40099 23.63678 -OH2 18.64515 -14.79019 18.68158 -H1 18.06269 -14.18693 18.17517 -H2 18.14395 -15.61350 18.65211 -OH2 23.52229 -5.20835 18.98791 -H1 23.64070 -5.91749 18.34915 -H2 24.24120 -4.59283 18.76809 -OH2 17.58899 -7.08639 20.78515 -H1 17.78194 -7.44650 21.67971 -H2 17.01984 -7.77991 20.40982 -OH2 23.48721 -20.59614 15.57845 -H1 22.86903 -20.94294 16.24548 -H2 23.29070 -21.18169 14.82526 -OH2 19.46945 -17.67392 20.67646 -H1 18.50408 -17.80132 20.54751 -H2 19.79505 -18.02330 19.81735 -OH2 20.50979 -20.30036 14.11714 -H1 20.10656 -20.42711 15.00044 -H2 19.89095 -19.64705 13.73361 -OH2 13.91746 -20.61151 21.45635 -H1 14.47712 -20.41896 22.23895 -H2 14.55466 -20.59619 20.73517 -OH2 14.74475 -19.81282 16.79369 -H1 15.35084 -19.37927 16.14792 -H2 14.26664 -19.02363 17.09394 -OH2 21.74059 -19.94232 21.53238 -H1 21.07471 -20.13102 22.21203 -H2 22.56721 -20.17265 21.97907 -OH2 16.92521 -18.46623 20.33792 -H1 16.11327 -18.27461 19.81699 -H2 17.22227 -19.33747 19.99318 -OH2 20.16890 -18.56259 18.20071 -H1 21.14462 -18.56446 18.24224 -H2 19.98269 -18.05446 17.37730 -OH2 19.58542 -17.45022 15.76873 -H1 19.05829 -17.76758 15.00960 -H2 20.26964 -16.93763 15.29824 -OH2 23.30067 -17.65619 23.53175 -H1 24.18877 -17.63497 23.12004 -H2 23.29251 -18.53872 23.93350 -OH2 18.11872 -20.87425 19.99600 -H1 17.60594 -21.66807 20.26502 -H2 18.88161 -21.26897 19.55543 -OH2 22.19199 -12.15831 17.48318 -H1 21.67508 -12.90176 17.11640 -H2 21.99864 -12.24754 18.44352 -OH2 17.11716 -13.74909 22.74791 -H1 17.92583 -13.78553 22.20149 -H2 17.45383 -13.97845 23.62109 -OH2 20.05681 -9.83886 20.50432 -H1 20.39695 -8.96838 20.21233 -H2 19.15617 -9.79832 20.16455 -OH2 15.89627 -15.24230 15.52635 -H1 16.38588 -14.56406 16.03763 -H2 14.98776 -15.09962 15.85083 -OH2 21.34006 -12.27892 20.06993 -H1 20.98433 -11.39107 20.25754 -H2 20.78148 -12.84971 20.62541 -OH2 20.12086 -7.04370 19.75721 -H1 19.19505 -6.93118 20.06036 -H2 20.49015 -6.16541 19.98942 -OH2 21.72012 -10.05574 13.89496 -H1 21.76126 -10.94115 13.48762 -H2 21.25949 -10.25460 14.73737 -OH2 20.55539 -10.34886 16.35484 -H1 21.17264 -10.98701 16.78469 -H2 20.79024 -9.51460 16.81276 -OH2 16.96599 -13.21261 17.07055 -H1 16.25280 -12.70661 17.51304 -H2 17.40268 -12.48953 16.57563 -OH2 23.74372 -8.04883 16.93866 -H1 22.79108 -8.17026 17.12376 -H2 23.76985 -8.17747 15.96696 -OH2 22.76348 -19.12379 19.16531 -H1 23.67897 -19.08234 19.49535 -H2 22.30369 -19.35366 20.00685 -OH2 21.07403 -7.80220 17.31572 -H1 21.14311 -6.94598 16.83877 -H2 20.70415 -7.50610 18.17576 -OH2 19.52348 -20.79332 16.63988 -H1 19.46799 -20.02660 17.24355 -H2 20.33379 -21.22789 16.96720 -OH2 17.94397 -11.02102 15.61751 -H1 18.75917 -10.62252 15.99200 -H2 18.36168 -11.55448 14.90798 -OH2 15.77413 -17.97468 15.08664 -H1 15.92572 -17.01974 15.23741 -H2 15.73763 -18.03018 14.12442 -OH2 16.73883 -23.05854 23.58937 -H1 16.84068 -23.07672 22.61440 -H2 16.39313 -23.94511 23.76910 -OH2 15.78563 -9.08408 19.37102 -H1 15.09650 -8.90776 20.01945 -H2 15.63114 -8.38087 18.69295 -OH2 23.90229 -8.45512 14.19062 -H1 23.10228 -9.00423 14.03739 -H2 24.59499 -9.14957 14.25594 -OH2 19.41782 -12.73377 14.12273 -H1 19.72710 -13.20098 14.92707 -H2 20.24492 -12.72185 13.60228 -OH2 20.47225 -14.14335 16.38529 -H1 20.01295 -14.58958 17.11764 -H2 20.84590 -14.89298 15.87709 -OH2 21.63182 -16.02951 14.59061 -H1 21.55036 -15.74001 13.65347 -H2 22.35529 -16.65747 14.52143 -OH2 21.87196 -5.47598 15.95390 -H1 22.75538 -5.76530 15.70039 -H2 21.76308 -4.71312 15.35533 -OH2 15.21806 -10.73351 15.23193 -H1 16.19192 -10.74633 15.35689 -H2 15.10370 -11.45066 14.56555 -OH2 14.10163 -5.54076 20.46376 -H1 13.47557 -5.92034 19.80532 -H2 14.28801 -6.32891 21.01292 -OH2 14.64769 -7.64454 22.18105 -H1 14.01773 -8.24367 22.59582 -H2 14.96530 -7.13654 22.94180 -OH2 15.59272 -20.56997 23.63931 -H1 15.95415 -21.46266 23.47654 -H2 16.06106 -20.36969 24.46811 -OH2 14.20417 -21.78068 18.58836 -H1 13.24496 -21.63099 18.67083 -H2 14.45493 -21.02718 18.01382 -OH2 18.40769 -8.32127 23.12978 -H1 18.09818 -9.19989 23.38111 -H2 19.36237 -8.50258 23.11282 -OH2 16.85271 -23.11558 20.83798 -H1 16.26028 -23.48909 20.17410 -H2 17.59213 -23.77114 20.87780 -OH2 16.09295 -23.20480 16.95845 -H1 16.38308 -22.51466 16.32680 -H2 15.46750 -22.70994 17.52246 -OH2 21.59623 -22.81577 20.36611 -H1 22.36399 -22.45994 20.82311 -H2 21.12599 -23.20788 21.11946 -OH2 15.47332 -7.16941 17.45963 -H1 14.66150 -7.25238 16.92577 -H2 15.62880 -6.20695 17.34486 -OH2 17.39832 -21.60275 15.03901 -H1 17.84235 -22.33583 14.56592 -H2 18.12248 -21.27739 15.61551 -OH2 22.07342 -21.46681 17.89459 -H1 21.80804 -22.03753 18.64915 -H2 22.25954 -20.61640 18.34367 -OH2 17.18435 -6.62844 14.39119 -H1 16.97625 -6.83345 15.31286 -H2 17.99193 -7.17737 14.24781 -OH2 -11.82316 4.94160 20.62402 -H1 -12.02851 5.87786 20.39410 -H2 -12.54742 4.49962 20.15279 -OH2 -9.45116 7.07288 22.80506 -H1 -10.17947 6.44741 22.86945 -H2 -9.50876 7.51168 23.67444 -OH2 -23.47466 2.43222 19.70518 -H1 -24.38420 2.71427 19.86286 -H2 -23.61488 1.55428 19.32132 -OH2 -12.19510 12.52452 22.52084 -H1 -11.69381 11.80637 22.09039 -H2 -12.58729 12.03415 23.27643 -OH2 -18.19603 -0.96884 22.32137 -H1 -18.19297 -0.12211 21.83714 -H2 -18.73171 -1.52480 21.72003 -OH2 -10.47517 -0.64970 20.26572 -H1 -9.97777 -1.08592 21.00113 -H2 -9.73823 -0.25775 19.76300 -OH2 -21.93631 1.32877 22.53337 -H1 -21.59325 1.12339 23.43137 -H2 -21.56437 0.60533 22.00258 -OH2 -16.55558 2.69095 22.26386 -H1 -15.75802 2.13986 22.43580 -H2 -17.08512 2.09063 21.69403 -OH2 -12.47830 7.33992 19.60530 -H1 -12.44214 7.56287 18.66315 -H2 -12.85473 8.17286 19.97097 -OH2 -9.28263 -1.81571 22.35250 -H1 -9.82272 -2.61959 22.50419 -H2 -8.79309 -1.73821 23.19544 -OH2 -22.49708 7.08521 17.94275 -H1 -23.44528 7.26351 17.87826 -H2 -22.19630 7.87679 18.45069 -OH2 -15.69678 -4.83403 23.29283 -H1 -15.52137 -5.68882 23.71556 -H2 -16.29862 -4.43231 23.93596 -OH2 -10.78862 10.68297 20.98575 -H1 -10.31734 9.83812 20.79507 -H2 -10.01490 11.29340 20.99317 -OH2 -9.45318 8.40024 20.32321 -H1 -9.59451 7.67730 19.69927 -H2 -9.34398 7.92321 21.17266 -OH2 -13.30154 4.00886 18.40644 -H1 -13.93421 4.70378 18.13205 -H2 -12.59428 4.10976 17.73990 -OH2 -13.15661 2.68268 14.95090 -H1 -12.64420 2.89429 15.75548 -H2 -12.50769 2.10747 14.48916 -OH2 -9.72927 4.22004 19.05975 -H1 -10.41887 4.47331 19.71692 -H2 -9.13577 3.68153 19.62703 -OH2 -18.14269 4.71572 21.26222 -H1 -18.35419 4.27531 20.40772 -H2 -17.49455 4.10494 21.66011 -OH2 -17.09004 7.59308 22.93769 -H1 -17.75779 7.53146 22.36234 -H2 -16.96367 8.63188 22.91792 -OH2 -11.09379 3.56234 16.75973 -H1 -10.51977 3.88578 17.49112 -H2 -10.58913 3.87270 15.96974 -OH2 -13.25545 9.84699 20.27782 -H1 -12.38623 10.14934 20.61885 -H2 -13.78553 10.64634 20.31140 -OH2 -7.33265 -4.99413 16.70062 -H1 -8.20001 -4.69445 17.04406 -H2 -6.95648 -4.14407 16.38561 -OH2 -19.66787 3.78753 18.86570 -H1 -19.89711 4.50209 18.23052 -H2 -19.55605 3.03169 18.27176 -OH2 -6.09708 9.42462 15.25618 -H1 -5.85877 10.37681 15.28380 -H2 -5.20822 9.00984 15.21643 -OH2 -14.05077 13.09554 18.54381 -H1 -13.63783 12.96690 17.67383 -H2 -13.50353 13.77458 18.97224 -OH2 -19.91314 11.96832 20.74362 -H1 -19.45529 11.47449 21.45666 -H2 -20.79685 11.57521 20.87261 -OH2 -10.75866 12.32695 15.63318 -H1 -10.25271 11.57835 15.24470 -H2 -10.61121 12.18913 16.58973 -OH2 -11.04226 12.23221 18.47616 -H1 -11.88977 11.82697 18.70826 -H2 -10.47581 11.87742 19.18511 -OH2 -9.67840 4.13638 14.49572 -H1 -9.70186 4.18497 13.52128 -H2 -8.73461 4.34333 14.65596 -OH2 -14.00412 -1.74081 15.29834 -H1 -14.52223 -1.85204 16.12063 -H2 -14.47284 -2.39310 14.73394 -OH2 -18.23554 1.22196 20.62291 -H1 -19.17753 1.03865 20.41743 -H2 -17.84058 0.92567 19.77299 -OH2 -12.73718 1.57668 19.50642 -H1 -12.96388 2.44296 19.10456 -H2 -12.03040 1.25304 18.91062 -OH2 -11.82057 1.11574 22.04302 -H1 -12.20757 1.55830 21.25952 -H2 -11.43688 0.34036 21.58477 -OH2 -17.32751 -1.36861 13.98956 -H1 -17.68625 -1.50432 14.89006 -H2 -17.83744 -0.59113 13.69628 -OH2 -22.98205 -1.22485 20.89775 -H1 -22.72449 -1.38336 21.83387 -H2 -22.82989 -2.10111 20.51217 -OH2 -22.49656 -0.50410 17.28287 -H1 -21.96345 0.11462 16.74080 -H2 -23.03606 -0.89746 16.57120 -OH2 -15.49683 -1.32006 21.47952 -H1 -16.31020 -1.28767 22.01193 -H2 -14.89953 -1.82706 22.06905 -OH2 -20.68421 0.25034 20.05912 -H1 -21.56703 -0.02941 19.77251 -H2 -20.23739 -0.62620 20.04902 -OH2 -17.50694 0.34891 18.16497 -H1 -16.53403 0.33801 18.29366 -H2 -17.62531 0.88299 17.34954 -OH2 -18.11675 1.66489 15.83276 -H1 -18.68316 1.30908 15.12440 -H2 -17.34036 1.96853 15.31890 -OH2 -14.39572 1.22803 23.08345 -H1 -13.48666 1.12719 22.73816 -H2 -14.43982 0.52091 23.73997 -OH2 -19.63648 -2.25929 20.23269 -H1 -20.21403 -3.04386 20.38610 -H2 -18.95625 -2.65180 19.67013 -OH2 -15.10620 5.94568 17.57716 -H1 -15.87353 5.56324 17.10229 -H2 -15.52645 6.20041 18.43259 -OH2 -11.42729 -1.30183 16.00695 -H1 -12.38469 -1.30684 15.77083 -H2 -11.30574 -0.43634 16.44846 -OH2 -10.74001 0.90058 17.57317 -H1 -9.82458 0.75778 17.88362 -H2 -10.70704 1.81755 17.24067 -OH2 -20.40741 4.91260 22.91651 -H1 -19.51289 5.03293 22.59158 -H2 -20.24446 5.06499 23.86762 -OH2 -13.01222 7.52555 16.74488 -H1 -13.41319 8.41884 16.88278 -H2 -13.75335 6.94286 17.01225 -OH2 -6.03058 1.31259 17.26834 -H1 -6.48212 1.11920 16.41138 -H2 -5.80360 2.25239 17.07834 -OH2 -7.39183 9.86181 17.69768 -H1 -7.86358 9.07587 17.99967 -H2 -7.02863 9.57876 16.83613 -OH2 -17.93186 9.31341 19.79314 -H1 -17.41013 10.05589 20.08666 -H2 -18.60324 9.28635 20.51269 -OH2 -21.89416 3.76121 15.37205 -H1 -21.16959 4.26472 15.80502 -H2 -22.64423 4.21181 15.78026 -OH2 -16.52262 6.58986 19.86025 -H1 -16.78549 7.50634 20.10024 -H2 -16.95186 6.05640 20.53551 -OH2 -17.48171 11.95320 19.58949 -H1 -18.43955 11.92817 19.82025 -H2 -17.15119 12.68108 20.15329 -OH2 -9.71625 7.92657 15.64560 -H1 -9.43012 7.46805 16.46952 -H2 -10.66310 7.72152 15.64889 -OH2 -5.44125 12.10048 15.67660 -H1 -4.85870 12.82653 15.40230 -H2 -6.22079 12.61474 15.97429 -OH2 -8.85713 6.54297 17.84395 -H1 -9.18665 5.71712 18.25132 -H2 -7.89009 6.37283 17.87249 -OH2 -15.90206 8.95121 14.00327 -H1 -15.86329 8.07828 13.56514 -H2 -16.32689 8.71120 14.85509 -OH2 -17.10927 8.48472 16.40695 -H1 -16.68231 7.98433 17.11019 -H2 -17.03518 9.40061 16.76198 -OH2 -20.54491 5.54303 16.92639 -H1 -21.26408 6.06963 17.35993 -H2 -20.09338 6.28730 16.48111 -OH2 -11.74104 -2.47324 18.56486 -H1 -11.63740 -2.08620 17.67203 -H2 -11.34846 -1.77282 19.13134 -OH2 -14.10602 10.00289 16.99438 -H1 -14.99881 10.32349 17.23743 -H2 -13.74097 10.81345 16.61004 -OH2 -14.94736 -0.03516 19.15614 -H1 -14.16300 0.52031 19.35206 -H2 -15.12195 -0.42353 20.04777 -OH2 -14.05269 -3.45618 19.71349 -H1 -14.02317 -2.99685 20.57256 -H2 -13.20623 -3.14701 19.31590 -OH2 -16.60267 11.04812 17.21766 -H1 -16.71538 11.87864 16.72182 -H2 -16.94547 11.30765 18.10283 -OH2 -18.05637 -1.91414 16.61460 -H1 -18.12431 -1.15323 17.22279 -H2 -17.17286 -2.24931 16.88054 -OH2 -9.45906 2.13232 23.12166 -H1 -10.35332 1.81546 22.87119 -H2 -9.24253 1.56184 23.87435 -OH2 -19.83644 7.92718 15.61830 -H1 -19.12016 8.39922 16.08197 -H2 -19.31384 7.46305 14.93475 -OH2 -21.64851 1.03184 15.25063 -H1 -21.71886 2.00401 15.30605 -H2 -22.10336 0.81584 14.43118 -OH2 -20.73805 -4.10137 23.52320 -H1 -20.73887 -4.46389 22.62020 -H2 -20.82041 -4.92580 24.06431 -OH2 -21.81184 9.26112 19.48728 -H1 -22.01391 9.59948 20.38669 -H2 -21.69075 10.07563 18.97222 -OH2 -13.80014 10.72177 13.89820 -H1 -14.46878 10.01134 14.03044 -H2 -13.03234 10.21323 13.56183 -OH2 -9.43778 10.33424 14.28650 -H1 -9.31421 9.50156 14.78572 -H2 -8.67480 10.33502 13.67315 -OH2 -18.35333 6.13286 14.18646 -H1 -18.00692 5.68097 14.98351 -H2 -17.51395 6.27715 13.69833 -OH2 -12.59030 7.48382 14.03450 -H1 -12.85132 7.45920 14.97742 -H2 -12.74626 6.55522 13.76138 -OH2 -17.17599 4.63696 16.27053 -H1 -17.69049 4.04309 16.82762 -H2 -16.67428 3.99076 15.72622 -OH2 -15.90031 2.82497 14.68714 -H1 -15.90745 3.20923 13.78235 -H2 -14.93500 2.75214 14.85568 -OH2 -7.02107 4.86665 14.34294 -H1 -6.98570 4.67256 13.38527 -H2 -7.09678 5.84934 14.29809 -OH2 -15.98778 13.65805 16.03935 -H1 -15.13208 13.18699 15.94640 -H2 -15.97653 14.18384 15.21005 -OH2 -22.35024 8.41414 14.50852 -H1 -21.59719 8.27729 15.12698 -H2 -22.59632 7.49605 14.28837 -OH2 -6.16963 5.87657 18.09212 -H1 -5.36031 6.42646 18.16012 -H2 -6.01684 5.21857 18.80843 -OH2 -5.76894 3.88757 19.92326 -H1 -6.56704 3.44379 20.27254 -H2 -5.21486 3.98944 20.73212 -OH2 -5.50039 3.85669 16.36488 -H1 -6.04990 4.12752 15.59458 -H2 -5.73885 4.57149 16.99020 -OH2 -7.16525 1.03522 14.83590 -H1 -7.25255 1.53103 14.01404 -H2 -7.40954 0.13528 14.52636 -OH2 -8.15360 2.55265 20.67207 -H1 -8.17048 1.64791 20.30945 -H2 -8.56937 2.42888 21.55189 -OH2 -7.87519 -1.41060 13.91785 -H1 -7.42409 -2.00935 14.54721 -H2 -8.71416 -1.86982 13.73327 -OH2 -8.20203 0.23500 18.86497 -H1 -7.92459 -0.71132 18.91398 -H2 -7.43289 0.61283 18.39225 -OH2 -7.65542 -2.48277 18.97435 -H1 -7.46949 -2.91877 19.83439 -H2 -8.32264 -3.09782 18.60616 -OH2 -22.10781 -1.74140 23.48243 -H1 -21.60598 -2.59105 23.45536 -H2 -21.76465 -1.39702 24.32138 -OH2 -6.12868 -2.76705 15.61744 -H1 -5.63719 -3.32604 14.98040 -H2 -5.43787 -2.13886 15.91673 -OH2 -23.18876 -2.81950 18.42124 -H1 -24.10059 -2.72177 18.09657 -H2 -22.82621 -1.92882 18.19900 -OH2 -8.83649 12.43858 20.65077 -H1 -7.99184 12.41067 20.15889 -H2 -8.53667 12.75386 21.53277 -OH2 -19.05285 10.36199 22.89784 -H1 -20.01219 10.28391 22.78213 -H2 -19.02745 10.63837 23.83893 -OH2 -13.74915 -2.94717 22.70701 -H1 -14.28678 -3.70786 23.01358 -H2 -12.84155 -3.25896 22.85265 -OH2 -8.17682 -5.08105 23.02160 -H1 -7.66835 -4.44561 22.47504 -H2 -9.06103 -4.68585 23.05106 -OH2 -6.66626 -3.71005 21.21258 -H1 -5.95766 -4.33882 20.96027 -H2 -6.12563 -2.90824 21.40211 -OH2 -21.09228 -4.54229 20.65929 -H1 -21.97410 -4.87037 20.44276 -H2 -20.58539 -5.38439 20.63322 -OH2 -22.20458 -4.65649 16.55253 -H1 -21.67593 -4.23057 15.85678 -H2 -22.38607 -3.90919 17.14919 -OH2 -16.46150 -4.70001 20.49706 -H1 -15.69742 -4.17327 20.20197 -H2 -16.27939 -4.77928 21.45182 -OH2 -10.77224 -4.08792 22.32793 -H1 -10.62985 -4.28438 21.39322 -H2 -11.26880 -4.89638 22.60288 -OH2 -9.62572 -4.21622 18.07212 -H1 -10.43108 -3.68840 18.23834 -H2 -9.98176 -5.12282 18.20472 -OH2 -21.83555 11.48772 17.46617 -H1 -22.68440 11.07485 17.18464 -H2 -22.09214 12.42140 17.51682 -OH2 -20.21517 -2.87080 15.08123 -H1 -19.68709 -3.45503 14.49869 -H2 -19.54132 -2.59753 15.73754 -OH2 -15.46035 -2.20520 17.59046 -H1 -15.14181 -2.87985 18.21841 -H2 -15.28316 -1.39607 18.11675 -OH2 -13.47213 12.55030 15.83618 -H1 -12.50255 12.66680 15.72424 -H2 -13.64632 11.97842 15.04972 -OH2 -6.70532 12.24370 18.85730 -H1 -6.92693 11.36549 18.46741 -H2 -6.88910 12.82770 18.09244 -OH2 -20.42379 12.22612 14.50512 -H1 -20.84236 12.04640 15.36459 -H2 -19.67948 11.58670 14.49407 -OH2 7.03499 4.98184 20.61487 -H1 6.84502 5.92317 20.39731 -H2 6.34522 4.55359 20.07680 -OH2 9.39192 7.04595 22.80985 -H1 8.59655 6.50105 22.85165 -H2 9.37209 7.46245 23.69117 -OH2 -4.18263 1.47231 19.34479 -H1 -4.51007 2.32926 19.66390 -H2 -4.82793 1.29525 18.63705 -OH2 -4.08097 3.86303 22.04279 -H1 -3.66654 3.00026 22.25147 -H2 -3.32661 4.45474 22.28245 -OH2 6.71635 12.48895 22.67753 -H1 7.15551 11.78958 22.15847 -H2 6.23429 11.94988 23.33545 -OH2 0.72253 -1.03308 22.26847 -H1 0.67453 -0.16044 21.82879 -H2 0.11218 -1.54257 21.69944 -OH2 8.36513 -0.65917 20.27083 -H1 8.87163 -1.09532 20.99933 -H2 9.09276 -0.25613 19.76448 -OH2 -2.84432 1.46105 22.67953 -H1 -2.15172 1.00704 23.17240 -H2 -2.71153 1.05346 21.79946 -OH2 2.26453 2.65737 22.31991 -H1 3.07003 2.10546 22.43301 -H2 1.73503 2.09611 21.71324 -OH2 6.52313 7.43105 19.62137 -H1 6.42594 7.56376 18.66216 -H2 6.06571 8.23515 19.96059 -OH2 9.59022 -1.83137 22.33364 -H1 9.03773 -2.62597 22.49129 -H2 10.05418 -1.73664 23.18961 -OH2 -3.81265 7.39302 17.97657 -H1 -3.89717 7.80500 17.09654 -H2 -3.48074 8.14614 18.51240 -OH2 3.14063 -4.80855 23.29101 -H1 3.24741 -5.61191 23.82257 -H2 2.58161 -4.26966 23.87034 -OH2 8.07361 10.72172 20.93325 -H1 8.56038 9.87813 20.78677 -H2 8.84324 11.33925 20.97769 -OH2 9.41622 8.39669 20.34192 -H1 8.93564 7.74236 19.81786 -H2 9.54109 7.92373 21.19014 -OH2 5.56992 4.06237 18.44210 -H1 4.89761 4.71491 18.15392 -H2 6.21997 4.11958 17.71876 -OH2 5.67512 2.72086 15.04964 -H1 6.28900 2.94436 15.77496 -H2 6.21562 2.07689 14.55326 -OH2 9.13514 4.23469 19.07289 -H1 8.44508 4.50466 19.72415 -H2 9.72238 3.70102 19.64618 -OH2 0.68984 4.75176 21.33401 -H1 0.43696 4.43279 20.44119 -H2 1.30160 4.04531 21.63300 -OH2 1.19702 8.42226 23.32092 -H1 1.21954 8.43477 22.34345 -H2 1.03188 7.46756 23.50931 -OH2 7.76150 3.51431 16.79321 -H1 8.30832 3.86297 17.53296 -H2 8.29124 3.82557 16.01747 -OH2 5.58183 9.88785 20.30433 -H1 6.46909 10.18218 20.60167 -H2 5.23650 10.69797 19.90905 -OH2 11.52376 -4.99370 16.70925 -H1 10.65041 -4.70624 17.04913 -H2 11.88664 -4.14011 16.39094 -OH2 -0.20287 4.07515 18.69624 -H1 -0.77051 4.69274 18.19003 -H2 -0.73678 3.27334 18.68889 -OH2 12.74296 9.47229 15.23334 -H1 12.95151 10.42969 15.29008 -H2 13.63888 9.08424 15.16017 -OH2 5.34911 12.79005 18.80365 -H1 5.05767 12.87281 17.87941 -H2 5.03565 13.62836 19.19279 -OH2 -1.28911 11.77251 20.77540 -H1 -1.10855 11.42654 21.67666 -H2 -1.84542 11.07025 20.39947 -OH2 8.09144 12.33967 15.60993 -H1 8.59327 11.58441 15.23122 -H2 8.21607 12.19389 16.57192 -OH2 7.98753 12.20800 18.39370 -H1 7.03414 12.33509 18.59613 -H2 8.25892 11.67129 19.15852 -OH2 9.33360 4.07421 14.67116 -H1 9.13207 4.25321 13.73287 -H2 10.27579 4.33010 14.71149 -OH2 4.84462 -1.89672 15.33450 -H1 4.26936 -1.94626 16.12416 -H2 4.39866 -2.54236 14.75709 -OH2 0.61493 1.20526 20.67577 -H1 -0.35160 1.05840 20.57433 -H2 0.91258 0.91424 19.78424 -OH2 6.11320 1.60089 19.50859 -H1 5.88621 2.47288 19.11501 -H2 6.80427 1.27474 18.89946 -OH2 7.03017 1.13341 22.03099 -H1 6.64719 1.57571 21.24260 -H2 7.40449 0.35194 21.57930 -OH2 1.73583 -1.31722 14.19048 -H1 1.35952 -1.44851 15.08563 -H2 1.10912 -0.65208 13.83848 -OH2 -4.92125 -1.67314 21.44845 -H1 -4.33762 -1.52328 22.22211 -H2 -4.29309 -1.76670 20.72322 -OH2 -4.32936 -0.86608 16.63547 -H1 -3.65801 -0.40367 16.08212 -H2 -4.85089 -0.09449 16.92415 -OH2 3.41204 -1.44597 21.42998 -H1 2.53843 -1.33644 21.85274 -H2 3.93603 -1.82217 22.16890 -OH2 -1.91720 0.32688 20.36518 -H1 -2.71646 0.55197 19.83756 -H2 -1.69639 -0.58543 20.08044 -OH2 1.31421 0.33803 18.19684 -H1 2.28632 0.37738 18.29931 -H2 1.16006 0.84693 17.36708 -OH2 0.80076 1.44486 15.76396 -H1 0.27232 1.20090 14.98024 -H2 1.56234 1.89009 15.33599 -OH2 4.44693 1.17679 23.09605 -H1 5.35093 1.12949 22.72762 -H2 4.47794 0.49472 23.77893 -OH2 -0.82771 -2.21870 20.18569 -H1 -1.38883 -3.00708 20.37423 -H2 -0.19482 -2.59492 19.56250 -OH2 3.70138 5.96076 17.61863 -H1 2.94643 5.56509 17.13346 -H2 3.28601 6.15625 18.49206 -OH2 7.40279 -1.31827 16.01632 -H1 6.44431 -1.34457 15.78576 -H2 7.50977 -0.44575 16.44750 -OH2 8.09206 0.88080 17.59026 -H1 9.01394 0.77505 17.88901 -H2 8.08802 1.79352 17.23788 -OH2 -1.72987 5.09112 22.74284 -H1 -0.92655 5.06840 22.18777 -H2 -1.37149 4.88768 23.61341 -OH2 5.81672 7.53705 16.88572 -H1 5.40815 8.43262 16.96843 -H2 5.05479 6.95804 17.10123 -OH2 12.87270 1.28817 17.22598 -H1 12.42621 1.09223 16.36700 -H2 13.04069 2.24604 17.06666 -OH2 11.59321 9.81296 17.79296 -H1 10.96700 9.14053 18.09608 -H2 11.80296 9.52703 16.88546 -OH2 1.19213 9.01686 20.58170 -H1 1.61620 9.86701 20.33752 -H2 0.34600 9.11893 20.13288 -OH2 -2.90083 3.63955 15.46119 -H1 -2.41470 4.30522 15.99278 -H2 -3.80565 3.74674 15.82966 -OH2 2.38065 6.56783 19.97176 -H1 2.09978 7.46785 20.22447 -H2 1.82977 6.02044 20.56062 -OH2 1.27973 11.72391 19.78209 -H1 0.35469 11.91042 20.04115 -H2 1.71129 12.58050 20.00666 -OH2 9.14740 7.95263 15.55885 -H1 9.38631 7.46392 16.38170 -H2 8.21024 7.71196 15.46381 -OH2 13.41182 12.13329 15.66091 -H1 13.90315 12.89485 15.31591 -H2 12.61932 12.59710 16.00848 -OH2 10.00426 6.49904 17.70020 -H1 9.65997 5.72183 18.18147 -H2 10.96655 6.35828 17.80507 -OH2 3.01144 8.85844 14.01458 -H1 2.97628 7.99723 13.55446 -H2 2.47459 8.67798 14.80933 -OH2 1.62414 8.57950 16.42116 -H1 2.21570 8.07317 16.99243 -H2 1.77370 9.49814 16.74411 -OH2 -1.86824 5.64277 17.06946 -H1 -2.59874 6.12672 17.50796 -H2 -1.44615 6.38174 16.58508 -OH2 7.10863 -2.48738 18.57067 -H1 7.18910 -2.10163 17.67445 -H2 7.49443 -1.77519 19.12736 -OH2 4.67697 9.98801 17.03577 -H1 3.78756 10.34873 17.22501 -H2 5.11588 10.79267 16.71527 -OH2 3.93797 -0.06361 19.13586 -H1 4.70116 0.52253 19.32953 -H2 3.76091 -0.44052 20.02769 -OH2 4.76836 -3.42993 19.70429 -H1 4.64070 -2.78125 20.42199 -H2 5.63884 -3.14292 19.34424 -OH2 2.20455 11.10264 17.31038 -H1 2.23029 11.96107 16.82862 -H2 1.86944 11.39266 18.18828 -OH2 0.72363 -1.95069 16.67533 -H1 0.63829 -1.15567 17.23755 -H2 1.60627 -2.26123 16.97375 -OH2 9.39561 2.10345 23.11423 -H1 8.49469 1.83382 22.82757 -H2 9.51890 1.56031 23.90469 -OH2 -0.96274 7.88374 15.64205 -H1 -0.14503 8.30368 15.98604 -H2 -0.55495 7.33959 14.93449 -OH2 -2.97955 0.89808 15.04709 -H1 -2.76720 1.81594 15.31021 -H2 -3.37751 1.03276 14.18224 -OH2 -1.82777 -4.01660 23.44805 -H1 -1.86761 -4.24317 22.49635 -H2 -1.97883 -4.89123 23.86930 -OH2 -3.08238 9.74423 19.35832 -H1 -3.74091 9.93990 20.03031 -H2 -3.23157 10.46127 18.69301 -OH2 5.03018 10.72097 13.91528 -H1 4.37593 9.99339 14.03098 -H2 5.80349 10.23627 13.55845 -OH2 9.43630 10.34180 14.28251 -H1 9.46082 9.48931 14.77020 -H2 10.22215 10.28391 13.70866 -OH2 0.45816 6.12609 14.16133 -H1 0.81084 5.64793 14.94082 -H2 1.28074 6.21672 13.63195 -OH2 6.45372 7.50070 14.20712 -H1 6.06496 7.48192 15.10427 -H2 6.25047 6.59335 13.88654 -OH2 1.59983 4.68228 16.34204 -H1 1.11347 4.22689 17.05074 -H2 2.01247 3.93790 15.85402 -OH2 2.91829 2.81503 14.73252 -H1 2.89576 3.09989 13.79276 -H2 3.88832 2.74408 14.87454 -OH2 11.94393 4.87331 14.31424 -H1 11.90143 4.68029 13.35471 -H2 11.83496 5.85421 14.27684 -OH2 2.77569 13.45022 15.99614 -H1 3.71296 13.18398 15.93119 -H2 2.75707 14.15969 15.32617 -OH2 -3.65875 8.11519 15.19891 -H1 -2.68875 8.14087 15.36151 -H2 -3.71564 7.38884 14.53852 -OH2 -4.78159 13.30996 20.47794 -H1 -5.38689 12.91989 19.80910 -H2 -4.56854 12.52293 21.01796 -OH2 -4.16069 11.20123 22.17975 -H1 -4.75787 10.60250 22.63791 -H2 -3.79205 11.71448 22.91511 -OH2 12.69547 5.83405 18.10957 -H1 13.48098 6.40369 18.21717 -H2 12.82590 5.17807 18.83212 -OH2 13.10364 3.83208 19.92097 -H1 12.29197 3.41027 20.27165 -H2 13.64607 3.95294 20.73579 -OH2 13.35324 3.84277 16.37488 -H1 12.80636 4.12063 15.60253 -H2 13.08826 4.54308 17.00965 -OH2 11.84382 0.97920 14.74194 -H1 11.53596 1.53058 14.01159 -H2 11.56709 0.09399 14.41772 -OH2 10.72254 2.54332 20.67986 -H1 10.67321 1.64762 20.29852 -H2 10.29098 2.41669 21.55270 -OH2 10.96068 -1.44457 13.85717 -H1 11.36898 -2.03425 14.52062 -H2 10.07551 -1.82802 13.72762 -OH2 10.65622 0.23242 18.88576 -H1 10.92034 -0.71680 18.94248 -H2 11.42180 0.59311 18.39948 -OH2 11.23113 -2.48447 18.96707 -H1 11.39773 -2.91545 19.83395 -H2 10.55287 -3.08923 18.60022 -OH2 -3.21268 -1.66938 23.62925 -H1 -2.71246 -2.49514 23.45744 -H2 -2.92628 -1.47855 24.53234 -OH2 12.72408 -2.77164 15.60379 -H1 13.19515 -3.33840 14.95810 -H2 13.42597 -2.15356 15.88968 -OH2 -4.61325 -2.83671 18.50687 -H1 -5.56888 -2.75897 18.65773 -H2 -4.44299 -2.07297 17.91807 -OH2 10.12833 12.36973 20.77299 -H1 10.94542 12.39315 20.23993 -H2 10.42737 12.72777 21.63474 -OH2 -0.47344 10.62457 23.15906 -H1 -0.66526 9.70392 23.37787 -H2 0.49184 10.55168 23.09557 -OH2 5.11503 -2.88282 22.98706 -H1 4.58034 -3.69601 23.10038 -H2 6.01947 -3.23114 22.94516 -OH2 10.67130 -5.10357 23.00032 -H1 11.18269 -4.46012 22.46604 -H2 9.79536 -4.69324 23.05606 -OH2 12.19126 -3.69570 21.22650 -H1 12.90118 -4.32212 20.97358 -H2 12.72367 -2.89029 21.41901 -OH2 -2.21188 -4.48848 20.69636 -H1 -3.14138 -4.64957 20.42202 -H2 -1.84395 -5.39333 20.60728 -OH2 -3.36968 -4.57484 16.71377 -H1 -2.83321 -3.91938 16.23635 -H2 -3.78773 -4.02395 17.41144 -OH2 2.45565 -4.79865 20.49873 -H1 3.18081 -4.21933 20.20284 -H2 2.63602 -4.84478 21.45691 -OH2 8.06738 -4.07284 22.33924 -H1 8.18656 -4.24699 21.39719 -H2 7.57682 -4.88703 22.60703 -OH2 9.24157 -4.20489 18.07721 -H1 8.43623 -3.67236 18.23356 -H2 8.87674 -5.10834 18.20407 -OH2 -3.41192 11.69315 17.51246 -H1 -4.20392 11.61058 16.95072 -H2 -3.22530 12.64611 17.36919 -OH2 -1.42862 -2.85537 15.10119 -H1 -0.90351 -3.42165 14.50826 -H2 -0.74128 -2.52796 15.72006 -OH2 3.31740 -2.22506 17.60035 -H1 3.67192 -2.87324 18.23562 -H2 3.51210 -1.39393 18.08769 -OH2 5.34342 12.50095 15.91782 -H1 6.30163 12.66207 15.78993 -H2 5.17066 11.94290 15.12161 -OH2 12.19847 12.23980 18.87756 -H1 11.98360 11.34868 18.51181 -H2 11.94950 12.80951 18.12072 -OH2 -1.67015 12.24229 14.37308 -H1 -1.79532 12.12102 15.32259 -H2 -0.88782 11.66164 14.21012 -OH2 14.71257 1.53001 19.29184 -H1 14.31231 2.33774 19.66176 -H2 14.05980 1.32520 18.59874 -OH2 14.82694 3.84771 22.00253 -H1 15.20139 2.97366 22.24893 -H2 15.58448 4.42363 22.25540 -OH2 19.11473 -0.98358 22.29846 -H1 19.13337 -0.12412 21.83893 -H2 18.57579 -1.50917 21.67287 -OH2 16.02863 1.46179 22.63677 -H1 16.50385 0.92498 23.28395 -H2 16.23479 0.98093 21.81242 -OH2 21.17321 2.57948 22.20123 -H1 21.88468 1.96273 22.47223 -H2 20.59674 1.99399 21.65870 -OH2 15.07437 7.39489 17.96617 -H1 14.80897 7.87077 17.16214 -H2 15.31272 8.14265 18.56059 -OH2 21.54562 -4.92470 23.24253 -H1 22.20158 -5.55515 23.55941 -H2 21.04967 -4.74996 24.05399 -OH2 19.61821 4.73415 21.35432 -H1 19.40215 4.48353 20.43974 -H2 20.23694 4.02210 21.62214 -OH2 20.20409 8.55072 23.42548 -H1 20.34210 8.28401 22.50190 -H2 19.91933 7.73800 23.86066 -OH2 18.67284 4.11974 18.50554 -H1 18.00262 4.69399 18.07304 -H2 18.14633 3.35247 18.75652 -OH2 23.93496 13.59411 18.94463 -H1 23.68543 13.17740 18.11210 -H2 24.43502 14.37738 18.64591 -OH2 17.58482 11.79086 20.74996 -H1 17.78608 11.46944 21.65904 -H2 16.95895 11.12023 20.43802 -OH2 23.50275 -1.58055 15.57262 -H1 22.84542 -1.81033 16.25056 -H2 23.28453 -2.24006 14.88927 -OH2 19.46744 1.19662 20.58118 -H1 18.50170 1.04563 20.46353 -H2 19.79709 0.86477 19.71898 -OH2 20.49793 -1.28048 14.14695 -H1 20.01325 -1.52294 14.96269 -H2 19.85386 -0.68586 13.71612 -OH2 13.94317 -1.64742 21.42116 -H1 14.55970 -1.50798 22.17012 -H2 14.53126 -1.85438 20.68470 -OH2 14.57610 -0.85615 16.60002 -H1 15.31321 -0.40485 16.14240 -H2 14.03745 -0.08844 16.87639 -OH2 21.73444 -1.13886 21.57371 -H1 20.80327 -1.21107 21.85983 -H2 22.17181 -1.55789 22.32307 -OH2 16.95120 0.31885 20.28478 -H1 16.11483 0.59460 19.84044 -H2 17.06878 -0.61063 20.00252 -OH2 20.35839 0.37753 18.12445 -H1 21.32278 0.38874 18.25597 -H2 20.23757 0.89137 17.30034 -OH2 19.57060 1.59408 15.73850 -H1 18.63165 1.35307 15.74847 -H2 19.79622 1.33953 14.82552 -OH2 23.32677 1.16442 23.39537 -H1 24.20612 1.23628 22.97672 -H2 23.38164 0.29565 23.82429 -OH2 17.98403 -2.29018 20.10973 -H1 17.36270 -3.03035 20.31440 -H2 18.72929 -2.79814 19.76833 -OH2 22.25794 6.33929 17.31128 -H1 21.79376 5.52704 17.07791 -H2 22.12001 6.37626 18.28371 -OH2 17.21504 5.14184 22.82369 -H1 18.01998 5.02982 22.28801 -H2 17.56122 5.01752 23.71944 -OH2 20.19238 8.98696 20.46903 -H1 20.54911 9.85273 20.18571 -H2 19.24949 9.17075 20.42872 -OH2 15.94762 3.63509 15.57501 -H1 16.36727 4.36858 16.07627 -H2 15.01530 3.73985 15.88127 -OH2 21.35563 6.49386 19.93517 -H1 21.12415 7.42761 20.11665 -H2 20.81433 6.03688 20.59863 -OH2 20.13348 11.75679 19.69891 -H1 19.21405 11.90623 20.00077 -H2 20.54857 12.60523 19.97022 -OH2 21.80794 9.35978 13.87668 -H1 21.81084 8.63067 13.24559 -H2 21.47439 8.94177 14.70181 -OH2 20.79696 8.40425 16.21926 -H1 21.39247 7.79292 16.70266 -H2 20.87841 9.23142 16.74575 -OH2 17.00362 5.72577 16.97648 -H1 16.28458 6.20529 17.44995 -H2 17.38293 6.46322 16.45971 -OH2 23.70110 10.56683 16.81131 -H1 22.74678 10.62804 17.02803 -H2 23.71091 10.70472 15.85091 -OH2 22.91846 -0.08380 19.40713 -H1 23.77841 -0.36854 19.78413 -H2 22.36101 -0.32478 20.18583 -OH2 21.02036 10.98013 17.23360 -H1 21.17459 11.83612 16.77339 -H2 20.69569 11.29627 18.10561 -OH2 19.51629 -1.92263 16.62343 -H1 19.43767 -1.21988 17.29357 -H2 20.35849 -2.32735 16.90414 -OH2 17.88413 8.10268 15.72292 -H1 17.99517 8.58274 16.55405 -H2 18.68142 8.41033 15.25740 -OH2 16.12623 0.94476 15.11447 -H1 16.06286 1.89394 15.34906 -H2 15.45572 0.85743 14.42589 -OH2 17.03508 -4.05494 23.44142 -H1 16.98455 -4.30850 22.49766 -H2 16.90733 -4.92275 23.88708 -OH2 15.67645 9.71644 19.35766 -H1 15.06623 9.93807 20.07164 -H2 15.52593 10.44685 18.70784 -OH2 24.20632 10.73083 13.98892 -H1 23.33444 10.29945 13.86037 -H2 24.77884 9.94310 14.13247 -OH2 20.33051 4.13719 16.34897 -H1 19.83405 4.35634 17.16568 -H2 20.11067 3.18288 16.28991 -OH2 21.89960 2.59939 13.82774 -H1 22.12003 1.79881 13.29860 -H2 22.45876 2.44889 14.59529 -OH2 21.94868 13.26148 15.93890 -H1 22.86794 13.29846 15.64980 -H2 21.58920 13.98732 15.39528 -OH2 15.19300 8.17372 15.06538 -H1 16.15370 8.11573 15.23963 -H2 15.06411 7.42388 14.44073 -OH2 14.11320 13.28829 20.46624 -H1 13.48077 12.93463 19.79997 -H2 14.28221 12.48693 20.99835 -OH2 14.66278 11.13868 22.14316 -H1 13.96584 10.66111 22.60676 -H2 15.04881 11.66367 22.85988 -OH2 15.74844 -1.63437 23.53199 -H1 16.21224 -2.47915 23.35700 -H2 15.93306 -1.54432 24.47797 -OH2 14.24830 -2.75063 18.54964 -H1 13.28270 -2.72035 18.66230 -H2 14.39693 -2.02261 17.91382 -OH2 18.37524 10.59752 23.08169 -H1 18.10991 9.72263 23.38789 -H2 19.34278 10.47551 23.12146 -OH2 16.61172 -4.51993 20.70213 -H1 15.67800 -4.69920 20.44589 -H2 16.98673 -5.42309 20.62212 -OH2 15.46690 -4.55219 16.79345 -H1 15.97160 -3.92192 16.25725 -H2 15.07733 -3.97875 17.48821 -OH2 21.27808 -4.60961 20.33037 -H1 22.12832 -4.97702 20.01779 -H2 21.41416 -4.55081 21.29974 -OH2 15.47790 11.66640 17.44140 -H1 14.65992 11.63683 16.90899 -H2 15.67769 12.62292 17.34387 -OH2 17.38979 -2.85751 15.04645 -H1 17.88822 -3.47957 14.47819 -H2 18.07065 -2.59197 15.69651 -OH2 22.04905 -2.44818 17.85826 -H1 21.86947 -3.21709 18.43654 -H2 22.17878 -1.72858 18.50170 -OH2 17.10413 12.17735 14.33736 -H1 16.95452 12.26003 15.29007 -H2 17.91387 11.61746 14.30287 -OH2 -12.21144 23.80686 20.49901 -H1 -12.78688 24.59963 20.52473 -H2 -12.70420 23.30633 19.81299 -OH2 -22.99980 20.68207 19.60159 -H1 -22.97584 21.51419 20.10473 -H2 -23.92015 20.59888 19.33082 -OH2 -22.08521 22.54556 21.53102 -H1 -22.37005 21.82803 22.12641 -H2 -21.12984 22.35969 21.47891 -OH2 -18.18910 17.91083 22.32642 -H1 -18.17433 18.77231 21.86230 -H2 -18.89512 17.45796 21.82248 -OH2 -10.48036 18.18115 20.25159 -H1 -9.97824 17.75218 20.98913 -H2 -9.75069 18.61206 19.77205 -OH2 -22.06993 20.03736 22.69339 -H1 -21.36545 19.68840 23.26190 -H2 -21.77031 19.71908 21.81692 -OH2 -16.55836 21.52584 22.41603 -H1 -15.77142 20.93998 22.45999 -H2 -17.09905 21.04345 21.75331 -OH2 -9.29146 17.05209 22.34653 -H1 -9.84572 16.26891 22.54339 -H2 -8.78917 17.16168 23.17953 -OH2 -15.82294 14.03709 23.44872 -H1 -15.72147 13.19548 23.92270 -H2 -16.29559 14.55474 24.11788 -OH2 -13.41720 22.76305 18.24305 -H1 -14.17312 23.17294 17.80377 -H2 -12.74395 22.75668 17.53440 -OH2 -13.21276 21.43857 15.04110 -H1 -12.53324 21.73702 15.67465 -H2 -12.66894 20.85747 14.47444 -OH2 -9.98492 22.79869 19.14507 -H1 -10.65614 23.00288 19.82759 -H2 -9.28934 22.35203 19.67910 -OH2 -19.12310 22.92019 21.24366 -H1 -18.88861 22.76940 20.30338 -H2 -18.25284 22.83022 21.66318 -OH2 -11.17833 22.34005 16.68171 -H1 -10.64370 22.62920 17.45273 -H2 -10.60395 22.62650 15.92887 -OH2 -7.32411 13.86681 16.69977 -H1 -8.19261 14.16654 17.04021 -H2 -6.94881 14.71354 16.37432 -OH2 -19.26127 22.77068 18.45929 -H1 -19.54385 23.53167 17.93414 -H2 -19.93340 22.11187 18.24846 -OH2 -9.45961 22.92387 14.65971 -H1 -9.38861 23.23959 13.75185 -H2 -8.73434 23.42472 15.09537 -OH2 -13.98151 17.06767 15.40016 -H1 -14.73526 17.61647 15.59350 -H2 -14.36506 16.42076 14.76903 -OH2 -18.10999 20.07042 20.64047 -H1 -19.08630 20.03276 20.51834 -H2 -17.83162 19.69728 19.77515 -OH2 -12.74369 20.36956 19.45911 -H1 -13.02589 21.19266 19.00903 -H2 -12.01589 20.05806 18.88377 -OH2 -11.88413 19.89979 22.00703 -H1 -12.25875 20.28981 21.18822 -H2 -11.43508 19.13410 21.59800 -OH2 -17.12158 17.74949 14.37333 -H1 -17.32057 18.45289 15.02799 -H2 -17.76570 18.01481 13.69266 -OH2 -23.11995 17.59056 21.12286 -H1 -22.75497 17.45879 22.02312 -H2 -22.78657 16.81299 20.65813 -OH2 -22.32531 18.21544 17.26539 -H1 -21.87356 18.85411 16.67841 -H2 -23.03899 17.92252 16.67323 -OH2 -15.56946 17.47412 21.36021 -H1 -16.42299 17.60300 21.81475 -H2 -15.03125 17.06275 22.06279 -OH2 -20.70187 19.42399 20.29735 -H1 -21.52365 19.67778 19.81950 -H2 -20.61071 18.47741 20.06958 -OH2 -17.44850 18.90935 18.25713 -H1 -16.47102 18.95592 18.31788 -H2 -17.64185 19.33533 17.39563 -OH2 -17.93230 19.89152 15.71678 -H1 -18.58497 19.92987 14.98924 -H2 -17.25050 20.52413 15.39944 -OH2 -14.40776 19.94194 23.14592 -H1 -13.53440 19.88415 22.70939 -H2 -14.34374 19.23714 23.80342 -OH2 -19.86093 16.73484 20.37188 -H1 -20.41406 15.92495 20.47373 -H2 -19.15238 16.40874 19.81413 -OH2 -11.33972 17.50627 15.99798 -H1 -12.30564 17.48916 15.80943 -H2 -11.20678 18.37883 16.42162 -OH2 -10.71145 19.71583 17.59445 -H1 -9.79198 19.60854 17.90865 -H2 -10.70141 20.61306 17.21441 -OH2 -6.06619 19.95561 17.26248 -H1 -6.53002 19.77078 16.40945 -H2 -5.85369 20.89902 17.08622 -OH2 -21.98722 22.46365 15.19985 -H1 -21.35085 23.05697 15.63936 -H2 -22.78769 22.91582 15.50041 -OH2 -11.63580 16.40015 18.50005 -H1 -11.54202 16.77580 17.59964 -H2 -11.24158 17.11340 19.05191 -OH2 -14.82853 18.57494 18.97044 -H1 -14.08923 19.17116 19.20149 -H2 -15.05759 18.21468 19.85750 -OH2 -13.84294 15.55678 19.87722 -H1 -13.80002 15.98944 20.75480 -H2 -13.03619 15.92301 19.45223 -OH2 -9.37036 20.80270 22.96642 -H1 -10.29585 20.53304 22.81102 -H2 -9.28237 20.70446 23.92428 -OH2 -21.66345 19.73104 15.15194 -H1 -21.80191 20.69883 15.15411 -H2 -22.27305 19.41945 14.47552 -OH2 -20.63290 14.66487 23.51148 -H1 -20.78464 14.30902 22.62159 -H2 -20.69759 13.84277 24.05680 -OH2 -17.62304 23.29336 16.16224 -H1 -17.71037 23.03411 17.09004 -H2 -16.90138 22.72482 15.84200 -OH2 -15.92676 21.51918 14.84990 -H1 -15.97537 21.78477 13.90237 -H2 -14.94774 21.47719 14.95829 -OH2 -5.65871 22.73772 19.94702 -H1 -6.49198 22.35868 20.30023 -H2 -5.07101 22.74549 20.73192 -OH2 -5.57181 22.61284 16.68988 -H1 -6.35379 23.09302 16.34266 -H2 -5.43053 23.08051 17.52700 -OH2 -7.14819 19.87339 14.80424 -H1 -7.24536 20.39290 13.99862 -H2 -7.43889 18.98919 14.48242 -OH2 -8.09383 21.41545 20.62389 -H1 -8.06161 20.50192 20.28920 -H2 -8.47125 21.27635 21.52464 -OH2 -7.93919 17.44750 13.95377 -H1 -7.44626 16.83915 14.54008 -H2 -8.75681 16.96421 13.75480 -OH2 -8.19586 19.06961 18.86570 -H1 -7.93315 18.12091 18.93977 -H2 -7.42873 19.40931 18.35878 -OH2 -7.65116 16.35958 18.98443 -H1 -7.46120 15.93969 19.85180 -H2 -8.30564 15.73008 18.62079 -OH2 -22.07277 17.00825 23.64588 -H1 -21.55658 16.18411 23.49941 -H2 -21.75008 17.21780 24.53830 -OH2 -6.12306 16.07608 15.58840 -H1 -5.64923 15.50489 14.94847 -H2 -5.40622 16.66945 15.89827 -OH2 -23.11783 16.06808 18.55097 -H1 -24.01988 16.41096 18.50676 -H2 -22.62233 16.87652 18.26945 -OH2 -13.72481 15.87477 22.69300 -H1 -14.20957 15.10854 23.06037 -H2 -12.79776 15.60442 22.80242 -OH2 -8.20885 13.69095 22.94778 -H1 -7.66487 14.35412 22.47198 -H2 -9.02963 14.16808 23.12671 -OH2 -6.66983 15.17102 21.24927 -H1 -5.96452 14.54201 20.98691 -H2 -6.12964 15.97494 21.42975 -OH2 -21.21447 14.38485 20.59194 -H1 -22.06524 14.07796 20.24531 -H2 -20.69331 13.55479 20.57626 -OH2 -22.41930 14.30446 16.41955 -H1 -21.86671 14.73380 15.74100 -H2 -22.63348 15.06690 16.98034 -OH2 -16.39535 14.22819 20.71614 -H1 -15.48573 14.56158 20.69946 -H2 -16.48789 14.09802 21.68484 -OH2 -10.80148 14.80456 22.33692 -H1 -10.52198 14.58858 21.43858 -H2 -11.29686 13.98176 22.56701 -OH2 -9.62719 14.60685 18.07152 -H1 -10.38431 15.21489 18.20273 -H2 -10.06866 13.74817 18.23244 -OH2 -20.50516 15.88989 14.98029 -H1 -19.93955 15.32653 14.41150 -H2 -19.86127 16.38923 15.49466 -OH2 6.65113 23.79164 20.49351 -H1 6.07634 24.58400 20.51443 -H2 6.17619 23.29873 19.78968 -OH2 -4.16252 20.36174 19.27126 -H1 -4.55913 21.19707 19.57062 -H2 -4.83445 20.05950 18.63692 -OH2 -3.58662 22.60371 21.78063 -H1 -3.63293 21.80289 22.34443 -H2 -2.63877 22.59996 21.60146 -OH2 0.71042 17.82909 22.26283 -H1 0.68013 18.69854 21.81402 -H2 0.11301 17.31843 21.68086 -OH2 8.38630 18.19901 20.27007 -H1 8.89451 17.75479 20.99355 -H2 9.11649 18.60782 19.77090 -OH2 -2.88775 20.16169 22.78946 -H1 -2.22240 19.64284 23.25426 -H2 -2.75316 19.81637 21.88380 -OH2 2.29227 21.55218 22.34814 -H1 3.09088 20.98877 22.41751 -H2 1.74772 21.02151 21.72672 -OH2 9.59260 17.01096 22.32649 -H1 9.03551 16.22202 22.49485 -H2 10.04631 17.12405 23.18621 -OH2 3.15837 14.04941 23.29937 -H1 3.30170 13.22181 23.78260 -H2 2.57661 14.52633 23.90940 -OH2 5.45667 22.77124 18.21243 -H1 4.68779 23.07631 17.71488 -H2 6.14892 22.73802 17.52080 -OH2 5.64915 21.54038 15.02064 -H1 6.34418 21.75684 15.67151 -H2 6.14061 20.89632 14.47071 -OH2 8.88431 22.78919 19.13637 -H1 8.22084 22.98425 19.82753 -H2 9.58505 22.33769 19.65975 -OH2 -0.20432 23.00930 21.28920 -H1 -0.03352 22.81596 20.34442 -H2 0.63872 22.74449 21.69197 -OH2 7.69520 22.33221 16.67919 -H1 8.24069 22.60870 17.44708 -H2 8.27093 22.61364 15.92359 -OH2 11.53084 13.84624 16.72115 -H1 10.65270 14.13619 17.04578 -H2 11.89645 14.69956 16.40160 -OH2 -0.51475 22.78575 18.48819 -H1 -0.70089 23.48126 17.84115 -H2 -0.92785 22.01257 18.08489 -OH2 9.39086 22.95753 14.67356 -H1 9.45071 23.26142 13.75957 -H2 10.13628 23.44340 15.09098 -OH2 4.84125 17.00130 15.34165 -H1 4.25295 16.93562 16.11932 -H2 4.40287 16.35015 14.75531 -OH2 0.65605 20.07022 20.67437 -H1 -0.31705 19.97310 20.57558 -H2 0.93482 19.77266 19.77871 -OH2 6.13586 20.42459 19.48455 -H1 5.85887 21.23015 19.00092 -H2 6.84506 20.07357 18.90584 -OH2 6.98262 19.91718 22.01820 -H1 6.61924 20.32382 21.20243 -H2 7.40955 19.14109 21.60328 -OH2 1.72400 17.59558 14.18333 -H1 1.31319 17.40176 15.05020 -H2 1.09643 18.25369 13.82681 -OH2 -4.91047 17.21216 21.43007 -H1 -4.31674 17.35895 22.19506 -H2 -4.29760 17.00164 20.71434 -OH2 -4.26889 17.89470 16.61374 -H1 -3.58833 18.37819 16.09486 -H2 -4.83253 18.64318 16.88593 -OH2 3.41428 17.49607 21.47661 -H1 2.53311 17.53732 21.89577 -H2 3.93131 17.01212 22.15511 -OH2 -1.91840 19.24530 20.37737 -H1 -2.69970 19.49811 19.83421 -H2 -1.70415 18.34241 20.06600 -OH2 1.30793 19.21392 18.18146 -H1 2.28237 19.22028 18.26065 -H2 1.14809 19.68361 17.33070 -OH2 0.74001 20.27888 15.73831 -H1 0.26269 19.99416 14.93747 -H2 1.52741 20.70843 15.34311 -OH2 4.48084 20.03029 23.21057 -H1 5.35165 19.95543 22.76670 -H2 4.41644 19.17204 23.64825 -OH2 -0.83427 16.64059 20.17208 -H1 -1.39843 15.85493 20.36259 -H2 -0.20177 16.25489 19.55345 -OH2 7.38651 17.47781 16.06202 -H1 6.43672 17.45452 15.79148 -H2 7.48985 18.37026 16.44537 -OH2 8.10929 19.71626 17.60629 -H1 9.03345 19.57605 17.88814 -H2 8.14654 20.59602 17.18951 -OH2 12.80130 19.94049 17.26295 -H1 12.34272 19.75127 16.40753 -H2 13.00167 20.88789 17.08883 -OH2 -3.10006 22.54625 15.42555 -H1 -2.86740 23.40306 15.84716 -H2 -4.00012 22.44851 15.80524 -OH2 7.10644 16.35775 18.59210 -H1 7.18480 16.72908 17.68739 -H2 7.51495 17.06918 19.13249 -OH2 3.92718 18.80379 19.15044 -H1 4.71614 19.35334 19.33915 -H2 3.75265 18.41564 20.03946 -OH2 4.77046 15.41514 19.70082 -H1 4.71205 16.01373 20.46597 -H2 5.63565 15.69165 19.31862 -OH2 0.72151 16.91172 16.66775 -H1 0.63831 17.69072 17.25038 -H2 1.61021 16.59854 16.94495 -OH2 9.44358 20.83593 23.00724 -H1 8.52945 20.57246 22.77906 -H2 9.50083 20.56281 23.93236 -OH2 -2.95204 19.75596 15.06412 -H1 -2.78993 20.69852 15.25486 -H2 -3.42500 19.78485 14.22731 -OH2 -1.84302 14.83060 23.44315 -H1 -1.87554 14.60307 22.49109 -H2 -1.99495 13.95579 23.86380 -OH2 1.41694 23.41936 16.32896 -H1 1.24569 22.94467 17.15015 -H2 1.95549 22.78307 15.82088 -OH2 2.91301 21.65381 14.80430 -H1 2.89020 21.84883 13.84057 -H2 3.88218 21.53619 14.92766 -OH2 13.19289 22.69653 19.99772 -H1 12.34313 22.33614 20.32839 -H2 13.73776 22.74224 20.81262 -OH2 13.28915 22.58552 16.65213 -H1 12.53381 23.06754 16.25404 -H2 13.44504 23.12301 17.44190 -OH2 11.74078 19.83051 14.79882 -H1 11.61246 20.38421 14.02039 -H2 11.45004 18.95792 14.44845 -OH2 10.74607 21.39877 20.64300 -H1 10.78283 20.48953 20.29574 -H2 10.36964 21.25305 21.54120 -OH2 10.91600 17.42294 13.89964 -H1 11.32907 16.80763 14.53347 -H2 10.03507 17.03460 13.74395 -OH2 10.66639 19.06574 18.86678 -H1 10.92366 18.11498 18.93034 -H2 11.43146 19.40504 18.35659 -OH2 11.21887 16.35771 18.96820 -H1 11.38776 15.92613 19.83374 -H2 10.54216 15.75248 18.59933 -OH2 -3.17945 17.19625 23.62851 -H1 -2.71876 16.35137 23.43803 -H2 -2.91428 17.32445 24.54832 -OH2 12.73071 16.07020 15.63378 -H1 13.19821 15.52718 14.96681 -H2 13.43690 16.68385 15.92487 -OH2 -4.60975 16.03295 18.58396 -H1 -5.57191 16.10429 18.69185 -H2 -4.42486 16.75559 17.95038 -OH2 5.10854 15.96858 22.91950 -H1 4.57665 15.16237 23.08695 -H2 6.01632 15.62438 22.92335 -OH2 10.68172 13.77044 23.01059 -H1 11.18662 14.41123 22.46636 -H2 9.79895 14.16808 23.05012 -OH2 12.20150 15.15024 21.21881 -H1 12.91948 14.53528 20.96260 -H2 12.72189 15.96520 21.40568 -OH2 -2.22474 14.36542 20.69382 -H1 -3.15249 14.20228 20.41462 -H2 -1.85429 13.46128 20.60482 -OH2 -3.37320 14.28907 16.74832 -H1 -2.82199 14.91481 16.24935 -H2 -3.75539 14.85622 17.45032 -OH2 2.44359 14.08147 20.50600 -H1 3.18910 14.62496 20.19150 -H2 2.63540 14.03345 21.46089 -OH2 8.06906 14.77699 22.33371 -H1 8.18602 14.60295 21.39113 -H2 7.58182 13.96196 22.60447 -OH2 9.23628 14.63630 18.08137 -H1 8.43024 15.16828 18.23289 -H2 8.87099 13.73220 18.20228 -OH2 -1.39774 15.97571 15.08335 -H1 -0.88877 15.38441 14.49453 -H2 -0.70137 16.27479 15.70593 -OH2 3.31239 16.65153 17.60667 -H1 3.66002 15.97997 18.22028 -H2 3.53015 17.46696 18.10860 -OH2 14.68055 20.40068 19.27209 -H1 14.25448 21.22450 19.57302 -H2 14.02001 20.08514 18.63159 -OH2 15.14112 22.60701 21.94414 -H1 15.23492 21.76388 22.43650 -H2 16.04863 22.73169 21.65405 -OH2 19.12766 17.90377 22.34431 -H1 19.21715 18.74704 21.85678 -H2 18.58889 17.39299 21.70658 -OH2 16.03147 20.15655 22.78326 -H1 16.63157 19.56138 23.24656 -H2 16.15202 19.82906 21.86974 -OH2 21.09773 21.45913 22.30678 -H1 21.86177 20.86738 22.44823 -H2 20.54531 20.91094 21.70285 -OH2 21.57218 13.85394 23.28014 -H1 22.29029 13.23645 23.47122 -H2 21.13411 13.90239 24.14110 -OH2 18.86274 23.12416 21.16401 -H1 18.95065 22.81636 20.24088 -H2 19.61355 22.68863 21.60105 -OH2 18.28217 22.76739 18.42559 -H1 18.07460 23.51336 17.84092 -H2 17.75343 22.06052 18.03680 -OH2 23.58852 17.12805 15.60530 -H1 22.87258 16.87713 16.21870 -H2 23.33880 16.59577 14.83249 -OH2 19.47356 20.06160 20.64967 -H1 18.50531 19.97947 20.49927 -H2 19.79865 19.73122 19.78224 -OH2 20.52019 17.61159 14.17220 -H1 20.03569 17.44226 15.00428 -H2 19.92034 18.25508 13.74634 -OH2 13.93399 17.21045 21.42175 -H1 14.53967 17.36327 22.17541 -H2 14.53318 17.00654 20.69297 -OH2 14.60351 17.90661 16.61807 -H1 15.27359 18.40346 16.09779 -H2 14.02152 18.64294 16.88822 -OH2 21.71193 17.57082 21.44474 -H1 20.83733 17.51216 21.86853 -H2 22.29359 17.31461 22.16951 -OH2 16.91625 19.27125 20.32074 -H1 16.11634 19.55341 19.81786 -H2 17.07708 18.36067 20.00125 -OH2 20.22511 19.18141 18.19978 -H1 21.19333 19.23458 18.15798 -H2 19.94556 19.64914 17.37844 -OH2 19.48496 20.18593 15.77985 -H1 18.96590 19.93741 14.99227 -H2 20.21278 20.68812 15.35922 -OH2 23.28535 19.97756 23.50711 -H1 24.18696 19.97540 23.11594 -H2 23.28322 19.13604 23.98885 -OH2 17.93144 16.65337 20.13779 -H1 17.37825 15.86620 20.35587 -H2 18.61722 16.23464 19.60512 -OH2 15.77940 22.48750 15.46251 -H1 16.02820 23.33589 15.89175 -H2 14.86124 22.42487 15.80642 -OH2 22.90086 18.46729 19.22715 -H1 23.77350 18.47633 19.67145 -H2 22.35209 18.24112 20.01640 -OH2 19.39599 16.95070 16.60719 -H1 19.26475 17.71870 17.19131 -H2 20.28243 16.65975 16.90283 -OH2 15.95096 19.73435 15.05441 -H1 16.07477 20.68485 15.24475 -H2 15.42433 19.74961 14.24822 -OH2 17.03196 14.81577 23.43352 -H1 16.99323 14.57289 22.48604 -H2 16.90643 13.94555 23.87326 -OH2 20.25661 23.44232 16.44906 -H1 20.01528 22.92446 17.22559 -H2 20.75688 22.81483 15.90062 -OH2 21.56396 21.63105 14.71100 -H1 21.52134 21.81322 13.74106 -H2 22.50358 21.45467 14.80311 -OH2 15.70922 17.19683 23.58676 -H1 16.16609 16.35319 23.38411 -H2 15.94059 17.28236 24.52100 -OH2 14.24735 16.02790 18.56887 -H1 13.28304 16.09405 18.67009 -H2 14.42992 16.75361 17.93789 -OH2 16.63040 14.36208 20.70070 -H1 15.70180 14.19040 20.42630 -H2 17.01232 13.46486 20.59521 -OH2 15.59122 14.28747 16.77465 -H1 16.04656 14.94528 16.21877 -H2 15.15727 14.84978 17.45025 -OH2 21.23529 14.19324 20.43914 -H1 22.17802 14.12680 20.24250 -H2 21.23469 14.21081 21.42092 -OH2 17.32663 15.92380 15.05475 -H1 17.87542 15.37197 14.46438 -H2 18.00234 16.29678 15.66038 -OH2 21.90561 16.40901 17.71545 -H1 21.68778 15.75713 18.39996 -H2 22.15304 17.19802 18.24378 -POT 12.94335 17.25095 -12.43751 -POT -15.50902 0.38704 9.93880 -POT 22.44434 12.12068 2.65803 -POT 10.41031 -15.98024 16.50640 -POT -10.28069 -7.20883 -8.78056 -POT 15.13781 0.41736 -4.14242 -POT -21.40867 3.54734 20.96344 -POT 20.16012 4.67363 13.65492 -POT -0.79760 -19.23461 12.75602 -POT -16.00535 15.15135 18.23377 -CLA -22.03587 10.60178 22.47810 -CLA 21.34182 13.70987 5.05267 -CLA -5.25869 17.58145 -3.18450 -CLA 15.80104 14.02578 -4.40973 -CLA 18.32144 -13.51849 -3.91076 -CLA 8.05253 17.87256 -12.54875 -CLA 18.99141 -17.71234 7.49100 -CLA 7.00755 -14.93778 13.89648 -CLA -12.69238 -5.59422 -9.17517 diff --git a/examples/charmm/1hvn/restraints/step4.0_minimization.col b/examples/charmm/1hvn/restraints/step4.0_minimization.col deleted file mode 100644 index 3cd4094589..0000000000 --- a/examples/charmm/1hvn/restraints/step4.0_minimization.col +++ /dev/null @@ -1,40 +0,0 @@ -###Lipid Head### - -Colvarstrajfrequency 100 -Colvarsrestartfrequency 100 - -indexFile colvar.index - -colvar { - name bb_rmsd - rmsd { - atoms { - indexGroup bb_rmsd - } - refPositionsFile restraints/posres.xyz - } -} - -harmonic { - colvars bb_rmsd - centers 0 - forceConstant 1.0 -} - -colvar { - name sc_rmsd - rmsd { - atoms { - indexGroup sc_rmsd - } - refPositionsFile restraints/posres.xyz - } -} - -harmonic { - colvars sc_rmsd - centers 0 - forceConstant 0.1 -} - - diff --git a/examples/charmm/1hvn/restraints/step4.1_equilibration.col b/examples/charmm/1hvn/restraints/step4.1_equilibration.col deleted file mode 100644 index 3cd4094589..0000000000 --- a/examples/charmm/1hvn/restraints/step4.1_equilibration.col +++ /dev/null @@ -1,40 +0,0 @@ -###Lipid Head### - -Colvarstrajfrequency 100 -Colvarsrestartfrequency 100 - -indexFile colvar.index - -colvar { - name bb_rmsd - rmsd { - atoms { - indexGroup bb_rmsd - } - refPositionsFile restraints/posres.xyz - } -} - -harmonic { - colvars bb_rmsd - centers 0 - forceConstant 1.0 -} - -colvar { - name sc_rmsd - rmsd { - atoms { - indexGroup sc_rmsd - } - refPositionsFile restraints/posres.xyz - } -} - -harmonic { - colvars sc_rmsd - centers 0 - forceConstant 0.1 -} - - diff --git a/examples/charmm/1hvn/step3_input.col b/examples/charmm/1hvn/step3_input.col deleted file mode 100644 index 065142b36d..0000000000 --- a/examples/charmm/1hvn/step3_input.col +++ /dev/null @@ -1,40 +0,0 @@ -###Lipid Head### - -Colvarstrajfrequency 100 -Colvarsrestartfrequency 100 - -indexFile colvar.index - -colvar { - name bb_rmsd - rmsd { - atoms { - indexGroup bb_rmsd - } - refPositionsFile restraints/posres.xyz - } -} - -harmonic { - colvars bb_rmsd - centers 0 - forceConstant $bb -} - -colvar { - name sc_rmsd - rmsd { - atoms { - indexGroup sc_rmsd - } - refPositionsFile restraints/posres.xyz - } -} - -harmonic { - colvars sc_rmsd - centers 0 - forceConstant $sc -} - - diff --git a/examples/charmm/1hvn/step3_input.data b/examples/charmm/1hvn/step3_input.data deleted file mode 100644 index e78d9f522f..0000000000 --- a/examples/charmm/1hvn/step3_input.data +++ /dev/null @@ -1,25648 +0,0 @@ -CHARMM-GUI lammps input - - 10245 atoms - 6973 bonds - 4057 angles - 1363 dihedrals - 70 impropers - 16 crossterms - - 64 atom types - 97 bond types - 204 angle types - 404 dihedral types - 21 improper types - - -24.0000 24.0000 xlo xhi - -24.0000 24.0000 ylo yhi - -24.0000 24.0000 zlo zhi - -Masses - - 1 1.008 # H - 2 1.008 # HA1 - 3 1.008 # HA2 - 4 1.008 # HA3 - 5 1.008 # HB1 - 6 1.008 # HB2 - 7 1.008 # HC - 8 1.008 # HN1 - 9 1.008 # HN2 - 10 1.008 # HN3 - 11 1.008 # HN5 - 12 1.008 # HN7 - 13 1.008 # HN8 - 14 1.008 # HP - 15 1.008 # HR1 - 16 1.008 # HR3 - 17 1.008 # HS - 18 1.008 # HT - 19 12.011 # C - 20 12.011 # CA - 21 12.011 # CC - 22 12.011 # CN1 - 23 12.011 # CN2 - 24 12.011 # CN3 - 25 12.011 # CN4 - 26 12.011 # CN5 - 27 12.011 # CN5G - 28 12.011 # CN7 - 29 12.011 # CN7B - 30 12.011 # CN8 - 31 12.011 # CN8B - 32 12.011 # CPH1 - 33 12.011 # CPH2 - 34 12.011 # CT1 - 35 12.011 # CT2 - 36 12.011 # CT2A - 37 12.011 # CT3 - 38 14.007 # NC2 - 39 14.007 # NH1 - 40 14.007 # NH2 - 41 14.007 # NH3 - 42 14.007 # NN1 - 43 14.007 # NN2 - 44 14.007 # NN2B - 45 14.007 # NN2G - 46 14.007 # NN3 - 47 14.007 # NN3A - 48 14.007 # NN3G - 49 14.007 # NN4 - 50 14.007 # NR1 - 51 14.007 # NR2 - 52 15.999 # O - 53 15.999 # OC - 54 15.999 # ON1 - 55 15.999 # ON1C - 56 15.999 # ON2 - 57 15.999 # ON3 - 58 15.999 # ON5 - 59 15.999 # ON6 - 60 15.999 # OT - 61 30.974 # P2 - 62 32.060 # S - 63 35.450 # CLA - 64 39.098 # POT - -PairIJ Coeffs - - 1 1 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H H - 1 2 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # H HA1 - 1 3 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # H HA2 - 1 4 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # H HA3 - 1 5 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # H HB1 - 1 6 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # H HB2 - 1 7 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HC - 1 8 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HN1 - 1 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HN2 - 1 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # H HN3 - 1 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HN5 - 1 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # H HN7 - 1 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # H HN8 - 1 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # H HP - 1 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # H HR1 - 1 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # H HR3 - 1 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # H HS - 1 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # H HT - 1 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # H C - 1 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # H CA - 1 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # H CC - 1 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # H CN1 - 1 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # H CN2 - 1 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # H CN3 - 1 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # H CN4 - 1 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # H CN5 - 1 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # H CN5G - 1 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # H CN7 - 1 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # H CN7B - 1 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CN8 - 1 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CN8B - 1 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # H CPH1 - 1 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # H CPH2 - 1 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # H CT1 - 1 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CT2 - 1 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # H CT2A - 1 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # H CT3 - 1 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NC2 - 1 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # H NH1 - 1 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NH2 - 1 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NH3 - 1 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN1 - 1 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN2 - 1 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN2B - 1 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN2G - 1 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN3 - 1 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN3A - 1 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN3G - 1 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NN4 - 1 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NR1 - 1 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # H NR2 - 1 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # H O - 1 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H OC - 1 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H ON1 - 1 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H ON1C - 1 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # H ON2 - 1 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # H ON3 - 1 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # H ON5 - 1 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # H ON6 - 1 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # H OT - 1 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # H P2 - 1 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # H S - 1 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # H CLA - 1 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # H POT - 2 2 0.04500000000000 2.38760856461611 0.04500000000000 2.38760856461611 # HA1 HA1 - 2 3 0.03911521443122 2.38760856461611 0.03911521443122 2.38760856461611 # HA1 HA2 - 2 4 0.03286335345031 2.38760856461611 0.03286335345031 2.38760856461611 # HA1 HA3 - 2 5 0.03146426544510 2.36979059025330 0.03146426544510 2.36979059025330 # HA1 HB1 - 2 6 0.03549647869860 2.38760856461611 0.03549647869860 2.38760856461611 # HA1 HB2 - 2 7 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HC - 2 8 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HN1 - 2 9 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HN2 - 2 10 0.04549725266431 2.17379287226243 0.04549725266431 2.17379287226243 # HA1 HN3 - 2 11 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HN5 - 2 12 0.03146426544510 2.36979059025330 0.03146426544510 2.36979059025330 # HA1 HN7 - 2 13 0.03549647869860 2.38760856461611 0.03549647869860 2.38760856461611 # HA1 HN8 - 2 14 0.03674234614175 2.40382292128626 0.03674234614175 2.40382292128626 # HA1 HP - 2 15 0.04549725266431 1.99561312863436 0.04549725266431 1.99561312863436 # HA1 HR1 - 2 16 0.01873499399520 2.50164360053807 0.01873499399520 2.50164360053807 # HA1 HR3 - 2 17 0.06708203932499 1.59470870547121 0.06708203932499 1.59470870547121 # HA1 HS - 2 18 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 # HA1 HT - 2 19 0.07035623639735 2.97560171858873 0.07035623639735 2.97560171858873 # HA1 C - 2 20 0.05612486080161 2.96883088833087 0.05612486080161 2.96883088833087 # HA1 CA - 2 21 0.05612486080161 2.97560171858873 0.05612486080161 2.97560171858873 # HA1 CC - 2 22 0.06708203932499 2.88651184677470 0.06708203932499 2.88651184677470 # HA1 CN1 - 2 23 0.06708203932499 2.88651184677470 0.06708203932499 2.88651184677470 # HA1 CN2 - 2 24 0.06363961030679 2.88651184677470 0.06363961030679 2.88651184677470 # HA1 CN3 - 2 25 0.05809475019311 2.88651184677470 0.05809475019311 2.88651184677470 # HA1 CN4 - 2 26 0.05809475019311 2.88651184677470 0.05809475019311 2.88651184677470 # HA1 CN5 - 2 27 0.05809475019311 2.88651184677470 0.05809475019311 2.88651184677470 # HA1 CN5G - 2 28 0.03000000000000 3.22059886607733 0.02121320343560 2.88651184677470 # HA1 CN7 - 2 29 0.03000000000000 3.22059886607733 0.02121320343560 2.88651184677470 # HA1 CN7B - 2 30 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CN8 - 2 31 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CN8B - 2 32 0.04743416490253 2.79742197496067 0.04743416490253 2.79742197496067 # HA1 CPH1 - 2 33 0.04743416490253 2.79742197496067 0.04743416490253 2.79742197496067 # HA1 CPH2 - 2 34 0.03794733192202 2.97560171858873 0.02121320343560 2.88651184677470 # HA1 CT1 - 2 35 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CT2 - 2 36 0.05019960159204 2.98451070577014 0.02121320343560 2.88651184677470 # HA1 CT2A - 2 37 0.05924525297439 3.01123766731435 0.02121320343560 2.88651184677470 # HA1 CT3 - 2 38 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NC2 - 2 39 0.09486832980505 2.84196691086768 0.09486832980505 2.57469729542558 # HA1 NH1 - 2 40 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NH2 - 2 41 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NH3 - 2 42 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN1 - 2 43 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN2 - 2 44 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN2B - 2 45 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN2G - 2 46 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN3 - 2 47 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN3A - 2 48 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN3G - 2 49 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NN4 - 2 50 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NR1 - 2 51 0.09486832980505 2.84196691086768 0.09486832980505 2.84196691086768 # HA1 NR2 - 2 52 0.07348469228350 2.70833210314663 0.07348469228350 2.44106248770453 # HA1 O - 2 53 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 OC - 2 54 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 ON1 - 2 55 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 ON1C - 2 56 0.08273149339883 2.77069501341646 0.08273149339883 2.77069501341646 # HA1 ON2 - 2 57 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 # HA1 ON3 - 2 58 0.08273149339883 2.77069501341646 0.08273149339883 2.77069501341646 # HA1 ON5 - 2 59 0.08273149339883 2.77069501341646 0.08273149339883 2.77069501341646 # HA1 ON6 - 2 60 0.08273149339883 2.76909139572380 0.08273149339883 2.76909139572380 # HA1 OT - 2 61 0.16224980739588 3.10923652630978 0.16224980739588 3.10923652630978 # HA1 P2 - 2 62 0.14230249470758 2.97560171858873 0.14230249470758 2.97560171858873 # HA1 S - 2 63 0.08215838362577 3.21614437248662 0.08215838362577 3.21614437248662 # HA1 CLA - 2 64 0.06256996084384 2.76512689642808 0.06256996084384 2.76512689642808 # HA1 POT - 3 3 0.03400000000000 2.38760856461611 0.03400000000000 2.38760856461611 # HA2 HA2 - 3 4 0.02856571371417 2.38760856461611 0.02856571371417 2.38760856461611 # HA2 HA3 - 3 5 0.02734958866235 2.36979059025330 0.02734958866235 2.36979059025330 # HA2 HB1 - 3 6 0.03085449724108 2.38760856461611 0.03085449724108 2.38760856461611 # HA2 HB2 - 3 7 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HC - 3 8 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HN1 - 3 9 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HN2 - 3 10 0.03954743986657 2.17379287226243 0.03954743986657 2.17379287226243 # HA2 HN3 - 3 11 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HN5 - 3 12 0.02734958866235 2.36979059025330 0.02734958866235 2.36979059025330 # HA2 HN7 - 3 13 0.03085449724108 2.38760856461611 0.03085449724108 2.38760856461611 # HA2 HN8 - 3 14 0.03193743884534 2.40382292128626 0.03193743884534 2.40382292128626 # HA2 HP - 3 15 0.03954743986657 1.99561312863436 0.03954743986657 1.99561312863436 # HA2 HR1 - 3 16 0.01628496238866 2.50164360053807 0.01628496238866 2.50164360053807 # HA2 HR3 - 3 17 0.05830951894845 1.59470870547121 0.05830951894845 1.59470870547121 # HA2 HS - 3 18 0.03954743986657 1.39381104453056 0.03954743986657 1.39381104453056 # HA2 HT - 3 19 0.06115553940568 2.97560171858873 0.06115553940568 2.97560171858873 # HA2 C - 3 20 0.04878524367060 2.96883088833087 0.04878524367060 2.96883088833087 # HA2 CA - 3 21 0.04878524367060 2.97560171858873 0.04878524367060 2.97560171858873 # HA2 CC - 3 22 0.05830951894845 2.88651184677470 0.05830951894845 2.88651184677470 # HA2 CN1 - 3 23 0.05830951894845 2.88651184677470 0.05830951894845 2.88651184677470 # HA2 CN2 - 3 24 0.05531726674376 2.88651184677470 0.05531726674376 2.88651184677470 # HA2 CN3 - 3 25 0.05049752469181 2.88651184677470 0.05049752469181 2.88651184677470 # HA2 CN4 - 3 26 0.05049752469181 2.88651184677470 0.05049752469181 2.88651184677470 # HA2 CN5 - 3 27 0.05049752469181 2.88651184677470 0.05049752469181 2.88651184677470 # HA2 CN5G - 3 28 0.02607680962081 3.22059886607733 0.01843908891459 2.88651184677470 # HA2 CN7 - 3 29 0.02607680962081 3.22059886607733 0.01843908891459 2.88651184677470 # HA2 CN7B - 3 30 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CN8 - 3 31 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CN8B - 3 32 0.04123105625618 2.79742197496067 0.04123105625618 2.79742197496067 # HA2 CPH1 - 3 33 0.04123105625618 2.79742197496067 0.04123105625618 2.79742197496067 # HA2 CPH2 - 3 34 0.03298484500494 2.97560171858873 0.01843908891459 2.88651184677470 # HA2 CT1 - 3 35 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CT2 - 3 36 0.04363484845854 2.98451070577014 0.01843908891459 2.88651184677470 # HA2 CT2A - 3 37 0.05149757275833 3.01123766731435 0.01843908891459 2.88651184677470 # HA2 CT3 - 3 38 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NC2 - 3 39 0.08246211251235 2.84196691086768 0.08246211251235 2.57469729542558 # HA2 NH1 - 3 40 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NH2 - 3 41 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NH3 - 3 42 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN1 - 3 43 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN2 - 3 44 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN2B - 3 45 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN2G - 3 46 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN3 - 3 47 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN3A - 3 48 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN3G - 3 49 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NN4 - 3 50 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NR1 - 3 51 0.08246211251235 2.84196691086768 0.08246211251235 2.84196691086768 # HA2 NR2 - 3 52 0.06387487769069 2.70833210314663 0.06387487769069 2.44106248770453 # HA2 O - 3 53 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 OC - 3 54 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 ON1 - 3 55 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 ON1C - 3 56 0.07191244676688 2.77069501341646 0.07191244676688 2.77069501341646 # HA2 ON2 - 3 57 0.06387487769069 2.70833210314663 0.06387487769069 2.70833210314663 # HA2 ON3 - 3 58 0.07191244676688 2.77069501341646 0.07191244676688 2.77069501341646 # HA2 ON5 - 3 59 0.07191244676688 2.77069501341646 0.07191244676688 2.77069501341646 # HA2 ON6 - 3 60 0.07191244676688 2.76909139572380 0.07191244676688 2.76909139572380 # HA2 OT - 3 61 0.14103191128252 3.10923652630978 0.14103191128252 3.10923652630978 # HA2 P2 - 3 62 0.12369316876853 2.97560171858873 0.12369316876853 2.97560171858873 # HA2 S - 3 63 0.07141428428543 3.21614437248662 0.07141428428543 3.21614437248662 # HA2 CLA - 3 64 0.05438749856355 2.76512689642808 0.05438749856355 2.76512689642808 # HA2 POT - 4 4 0.02400000000000 2.38760856461611 0.02400000000000 2.38760856461611 # HA3 HA3 - 4 5 0.02297825058615 2.36979059025330 0.02297825058615 2.36979059025330 # HA3 HB1 - 4 6 0.02592296279363 2.38760856461611 0.02592296279363 2.38760856461611 # HA3 HB2 - 4 7 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HC - 4 8 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HN1 - 4 9 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HN2 - 4 10 0.03322649545167 2.17379287226243 0.03322649545167 2.17379287226243 # HA3 HN3 - 4 11 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HN5 - 4 12 0.02297825058615 2.36979059025330 0.02297825058615 2.36979059025330 # HA3 HN7 - 4 13 0.02592296279363 2.38760856461611 0.02592296279363 2.38760856461611 # HA3 HN8 - 4 14 0.02683281573000 2.40382292128626 0.02683281573000 2.40382292128626 # HA3 HP - 4 15 0.03322649545167 1.99561312863436 0.03322649545167 1.99561312863436 # HA3 HR1 - 4 16 0.01368210510119 2.50164360053807 0.01368210510119 2.50164360053807 # HA3 HR3 - 4 17 0.04898979485566 1.59470870547121 0.04898979485566 1.59470870547121 # HA3 HS - 4 18 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 # HA3 HT - 4 19 0.05138093031466 2.97560171858873 0.05138093031466 2.97560171858873 # HA3 C - 4 20 0.04098780306384 2.96883088833087 0.04098780306384 2.96883088833087 # HA3 CA - 4 21 0.04098780306384 2.97560171858873 0.04098780306384 2.97560171858873 # HA3 CC - 4 22 0.04898979485566 2.88651184677470 0.04898979485566 2.88651184677470 # HA3 CN1 - 4 23 0.04898979485566 2.88651184677470 0.04898979485566 2.88651184677470 # HA3 CN2 - 4 24 0.04647580015449 2.88651184677470 0.04647580015449 2.88651184677470 # HA3 CN3 - 4 25 0.04242640687119 2.88651184677470 0.04242640687119 2.88651184677470 # HA3 CN4 - 4 26 0.04242640687119 2.88651184677470 0.04242640687119 2.88651184677470 # HA3 CN5 - 4 27 0.04242640687119 2.88651184677470 0.04242640687119 2.88651184677470 # HA3 CN5G - 4 28 0.02190890230021 3.22059886607733 0.01549193338483 2.88651184677470 # HA3 CN7 - 4 29 0.02190890230021 3.22059886607733 0.01549193338483 2.88651184677470 # HA3 CN7B - 4 30 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CN8 - 4 31 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CN8B - 4 32 0.03464101615138 2.79742197496067 0.03464101615138 2.79742197496067 # HA3 CPH1 - 4 33 0.03464101615138 2.79742197496067 0.03464101615138 2.79742197496067 # HA3 CPH2 - 4 34 0.02771281292110 2.97560171858873 0.01549193338483 2.88651184677470 # HA3 CT1 - 4 35 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CT2 - 4 36 0.03666060555965 2.98451070577014 0.01549193338483 2.88651184677470 # HA3 CT2A - 4 37 0.04326661530557 3.01123766731435 0.01549193338483 2.88651184677470 # HA3 CT3 - 4 38 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NC2 - 4 39 0.06928203230276 2.84196691086768 0.06928203230276 2.57469729542558 # HA3 NH1 - 4 40 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NH2 - 4 41 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NH3 - 4 42 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN1 - 4 43 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN2 - 4 44 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN2B - 4 45 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN2G - 4 46 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN3 - 4 47 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN3A - 4 48 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN3G - 4 49 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NN4 - 4 50 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NR1 - 4 51 0.06928203230276 2.84196691086768 0.06928203230276 2.84196691086768 # HA3 NR2 - 4 52 0.05366563145999 2.70833210314663 0.05366563145999 2.44106248770453 # HA3 O - 4 53 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 OC - 4 54 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 ON1 - 4 55 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 ON1C - 4 56 0.06041854020084 2.77069501341646 0.06041854020084 2.77069501341646 # HA3 ON2 - 4 57 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 # HA3 ON3 - 4 58 0.06041854020084 2.77069501341646 0.06041854020084 2.77069501341646 # HA3 ON5 - 4 59 0.06041854020084 2.77069501341646 0.06041854020084 2.77069501341646 # HA3 ON6 - 4 60 0.06041854020084 2.76909139572380 0.06041854020084 2.76909139572380 # HA3 OT - 4 61 0.11849050594879 3.10923652630978 0.11849050594879 3.10923652630978 # HA3 P2 - 4 62 0.10392304845413 2.97560171858873 0.10392304845413 2.97560171858873 # HA3 S - 4 63 0.06000000000000 3.21614437248662 0.06000000000000 3.21614437248662 # HA3 CLA - 4 64 0.04569463863518 2.76512689642808 0.04569463863518 2.76512689642808 # HA3 POT - 5 5 0.02200000000000 2.35197261589050 0.02200000000000 2.35197261589050 # HB1 HB1 - 5 6 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HB1 HB2 - 5 7 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HC - 5 8 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HN1 - 5 9 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HN2 - 5 10 0.03181194744117 2.15597489789962 0.03181194744117 2.15597489789962 # HB1 HN3 - 5 11 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HN5 - 5 12 0.02200000000000 2.35197261589050 0.02200000000000 2.35197261589050 # HB1 HN7 - 5 13 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HB1 HN8 - 5 14 0.02569046515733 2.38600494692346 0.02569046515733 2.38600494692346 # HB1 HP - 5 15 0.03181194744117 1.97779515427155 0.03181194744117 1.97779515427155 # HB1 HR1 - 5 16 0.01309961831505 2.48382562617527 0.01309961831505 2.48382562617527 # HB1 HR3 - 5 17 0.04690415759823 1.57689073110840 0.04690415759823 1.57689073110840 # HB1 HS - 5 18 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HB1 HT - 5 19 0.04919349550500 2.95778374422593 0.04919349550500 2.95778374422593 # HB1 C - 5 20 0.03924283374070 2.95101291396806 0.03924283374070 2.95101291396806 # HB1 CA - 5 21 0.03924283374070 2.95778374422593 0.03924283374070 2.95778374422593 # HB1 CC - 5 22 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HB1 CN1 - 5 23 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HB1 CN2 - 5 24 0.04449719092257 2.86869387241189 0.04449719092257 2.86869387241189 # HB1 CN3 - 5 25 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HB1 CN4 - 5 26 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HB1 CN5 - 5 27 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HB1 CN5G - 5 28 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HB1 CN7 - 5 29 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HB1 CN7B - 5 30 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CN8 - 5 31 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CN8B - 5 32 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HB1 CPH1 - 5 33 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HB1 CPH2 - 5 34 0.02653299832284 2.95778374422593 0.01483239697419 2.86869387241189 # HB1 CT1 - 5 35 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CT2 - 5 36 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HB1 CT2A - 5 37 0.04142463035442 2.99341969295154 0.01483239697419 2.86869387241189 # HB1 CT3 - 5 38 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NC2 - 5 39 0.06633249580711 2.82414893650488 0.06633249580711 2.55687932106277 # HB1 NH1 - 5 40 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NH2 - 5 41 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NH3 - 5 42 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN1 - 5 43 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN2 - 5 44 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN2B - 5 45 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN2G - 5 46 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN3 - 5 47 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN3A - 5 48 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN3G - 5 49 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NN4 - 5 50 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NR1 - 5 51 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HB1 NR2 - 5 52 0.05138093031466 2.69051412878382 0.05138093031466 2.42324451334172 # HB1 O - 5 53 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 OC - 5 54 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 ON1 - 5 55 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 ON1C - 5 56 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HB1 ON2 - 5 57 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HB1 ON3 - 5 58 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HB1 ON5 - 5 59 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HB1 ON6 - 5 60 0.05784634819935 2.75127342136100 0.05784634819935 2.75127342136100 # HB1 OT - 5 61 0.11344602240713 3.09141855194698 0.11344602240713 3.09141855194698 # HB1 P2 - 5 62 0.09949874371066 2.95778374422593 0.09949874371066 2.95778374422593 # HB1 S - 5 63 0.05744562646538 3.19832639812382 0.05744562646538 3.19832639812382 # HB1 CLA - 5 64 0.04374928570845 2.74730892206527 0.04374928570845 2.74730892206527 # HB1 POT - 6 6 0.02800000000000 2.38760856461611 0.02800000000000 2.38760856461611 # HB2 HB2 - 6 7 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HC - 6 8 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HN1 - 6 9 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HN2 - 6 10 0.03588871688985 2.17379287226243 0.03588871688985 2.17379287226243 # HB2 HN3 - 6 11 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HN5 - 6 12 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HB2 HN7 - 6 13 0.02800000000000 2.38760856461611 0.02800000000000 2.38760856461611 # HB2 HN8 - 6 14 0.02898275349238 2.40382292128626 0.02898275349238 2.40382292128626 # HB2 HP - 6 15 0.03588871688985 1.99561312863436 0.03588871688985 1.99561312863436 # HB2 HR1 - 6 16 0.01477836256153 2.50164360053807 0.01477836256153 2.50164360053807 # HB2 HR3 - 6 17 0.05291502622129 1.59470870547121 0.05291502622129 1.59470870547121 # HB2 HS - 6 18 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HB2 HT - 6 19 0.05549774770205 2.97560171858873 0.05549774770205 2.97560171858873 # HB2 C - 6 20 0.04427188724236 2.96883088833087 0.04427188724236 2.96883088833087 # HB2 CA - 6 21 0.04427188724236 2.97560171858873 0.04427188724236 2.97560171858873 # HB2 CC - 6 22 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HB2 CN1 - 6 23 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HB2 CN2 - 6 24 0.05019960159204 2.88651184677470 0.05019960159204 2.88651184677470 # HB2 CN3 - 6 25 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HB2 CN4 - 6 26 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HB2 CN5 - 6 27 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HB2 CN5G - 6 28 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HB2 CN7 - 6 29 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HB2 CN7B - 6 30 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CN8 - 6 31 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CN8B - 6 32 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HB2 CPH1 - 6 33 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HB2 CPH2 - 6 34 0.02993325909419 2.97560171858873 0.01673320053068 2.88651184677470 # HB2 CT1 - 6 35 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CT2 - 6 36 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HB2 CT2A - 6 37 0.04673328578219 3.01123766731435 0.01673320053068 2.88651184677470 # HB2 CT3 - 6 38 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NC2 - 6 39 0.07483314773548 2.84196691086768 0.07483314773548 2.57469729542558 # HB2 NH1 - 6 40 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NH2 - 6 41 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NH3 - 6 42 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN1 - 6 43 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN2 - 6 44 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN2B - 6 45 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN2G - 6 46 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN3 - 6 47 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN3A - 6 48 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN3G - 6 49 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NN4 - 6 50 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NR1 - 6 51 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HB2 NR2 - 6 52 0.05796550698476 2.70833210314663 0.05796550698476 2.44106248770453 # HB2 O - 6 53 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 OC - 6 54 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 ON1 - 6 55 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 ON1C - 6 56 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HB2 ON2 - 6 57 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HB2 ON3 - 6 58 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HB2 ON5 - 6 59 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HB2 ON6 - 6 60 0.06525948206966 2.76909139572380 0.06525948206966 2.76909139572380 # HB2 OT - 6 61 0.12798437404621 3.10923652630978 0.12798437404621 3.10923652630978 # HB2 P2 - 6 62 0.11224972160322 2.97560171858873 0.11224972160322 2.97560171858873 # HB2 S - 6 63 0.06480740698408 3.21614437248662 0.06480740698408 3.21614437248662 # HB2 CLA - 6 64 0.04935585071701 2.76512689642808 0.04935585071701 2.76512689642808 # HB2 POT - 7 7 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HC - 7 8 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HN1 - 7 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HN2 - 7 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HC HN3 - 7 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HN5 - 7 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HC HN7 - 7 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HC HN8 - 7 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HC HP - 7 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HC HR1 - 7 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HC HR3 - 7 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HC HS - 7 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HC HT - 7 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HC C - 7 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HC CA - 7 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HC CC - 7 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HC CN1 - 7 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HC CN2 - 7 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HC CN3 - 7 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HC CN4 - 7 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HC CN5 - 7 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HC CN5G - 7 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HC CN7 - 7 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HC CN7B - 7 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CN8 - 7 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CN8B - 7 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HC CPH1 - 7 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HC CPH2 - 7 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HC CT1 - 7 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CT2 - 7 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HC CT2A - 7 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HC CT3 - 7 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NC2 - 7 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HC NH1 - 7 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NH2 - 7 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NH3 - 7 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN1 - 7 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN2 - 7 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN2B - 7 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN2G - 7 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN3 - 7 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN3A - 7 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN3G - 7 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NN4 - 7 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NR1 - 7 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HC NR2 - 7 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HC O - 7 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC OC - 7 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC ON1 - 7 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC ON1C - 7 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HC ON2 - 7 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HC ON3 - 7 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HC ON5 - 7 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HC ON6 - 7 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HC OT - 7 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HC P2 - 7 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HC S - 7 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HC CLA - 7 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HC POT - 8 8 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HN1 - 8 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HN2 - 8 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN1 HN3 - 8 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HN5 - 8 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN1 HN7 - 8 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN1 HN8 - 8 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HN1 HP - 8 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HN1 HR1 - 8 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HN1 HR3 - 8 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HN1 HS - 8 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN1 HT - 8 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HN1 C - 8 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HN1 CA - 8 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HN1 CC - 8 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN1 CN1 - 8 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN1 CN2 - 8 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HN1 CN3 - 8 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN1 CN4 - 8 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN1 CN5 - 8 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN1 CN5G - 8 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN1 CN7 - 8 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN1 CN7B - 8 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CN8 - 8 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CN8B - 8 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN1 CPH1 - 8 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN1 CPH2 - 8 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HN1 CT1 - 8 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CT2 - 8 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN1 CT2A - 8 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HN1 CT3 - 8 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NC2 - 8 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HN1 NH1 - 8 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NH2 - 8 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NH3 - 8 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN1 - 8 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN2 - 8 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN2B - 8 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN2G - 8 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN3 - 8 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN3A - 8 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN3G - 8 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NN4 - 8 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NR1 - 8 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN1 NR2 - 8 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HN1 O - 8 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 OC - 8 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 ON1 - 8 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 ON1C - 8 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN1 ON2 - 8 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN1 ON3 - 8 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN1 ON5 - 8 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN1 ON6 - 8 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HN1 OT - 8 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HN1 P2 - 8 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HN1 S - 8 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HN1 CLA - 8 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HN1 POT - 9 9 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN2 HN2 - 9 10 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN2 HN3 - 9 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN2 HN5 - 9 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN2 HN7 - 9 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN2 HN8 - 9 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HN2 HP - 9 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HN2 HR1 - 9 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HN2 HR3 - 9 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HN2 HS - 9 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN2 HT - 9 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HN2 C - 9 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HN2 CA - 9 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HN2 CC - 9 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN2 CN1 - 9 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN2 CN2 - 9 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HN2 CN3 - 9 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN2 CN4 - 9 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN2 CN5 - 9 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN2 CN5G - 9 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN2 CN7 - 9 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN2 CN7B - 9 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CN8 - 9 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CN8B - 9 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN2 CPH1 - 9 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN2 CPH2 - 9 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HN2 CT1 - 9 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CT2 - 9 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN2 CT2A - 9 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HN2 CT3 - 9 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NC2 - 9 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HN2 NH1 - 9 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NH2 - 9 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NH3 - 9 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN1 - 9 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN2 - 9 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN2B - 9 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN2G - 9 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN3 - 9 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN3A - 9 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN3G - 9 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NN4 - 9 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NR1 - 9 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN2 NR2 - 9 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HN2 O - 9 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 OC - 9 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 ON1 - 9 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 ON1C - 9 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN2 ON2 - 9 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN2 ON3 - 9 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN2 ON5 - 9 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN2 ON6 - 9 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HN2 OT - 9 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HN2 P2 - 9 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HN2 S - 9 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HN2 CLA - 9 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HN2 POT - 10 10 0.04600000000000 1.95997717990875 0.04600000000000 1.95997717990875 # HN3 HN3 - 10 11 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN3 HN5 - 10 12 0.03181194744117 2.15597489789962 0.03181194744117 2.15597489789962 # HN3 HN7 - 10 13 0.03588871688985 2.17379287226243 0.03588871688985 2.17379287226243 # HN3 HN8 - 10 14 0.03714835124201 2.19000722893258 0.03714835124201 2.19000722893258 # HN3 HP - 10 15 0.04600000000000 1.78179743628068 0.04600000000000 1.78179743628068 # HN3 HR1 - 10 16 0.01894201678808 2.28782790818439 0.01894201678808 2.28782790818439 # HN3 HR3 - 10 17 0.06782329983125 1.38089301311753 0.06782329983125 1.38089301311753 # HN3 HS - 10 18 0.04600000000000 1.17999535217688 0.04600000000000 1.17999535217688 # HN3 HT - 10 19 0.07113367697511 2.76178602623505 0.07113367697511 2.76178602623505 # HN3 C - 10 20 0.05674504383644 2.75501519597719 0.05674504383644 2.75501519597719 # HN3 CA - 10 21 0.05674504383644 2.76178602623505 0.05674504383644 2.76178602623505 # HN3 CC - 10 22 0.06782329983125 2.67269615442102 0.06782329983125 2.67269615442102 # HN3 CN1 - 10 23 0.06782329983125 2.67269615442102 0.06782329983125 2.67269615442102 # HN3 CN2 - 10 24 0.06434283176858 2.67269615442102 0.06434283176858 2.67269615442102 # HN3 CN3 - 10 25 0.05873670062235 2.67269615442102 0.05873670062235 2.67269615442102 # HN3 CN4 - 10 26 0.05873670062235 2.67269615442102 0.05873670062235 2.67269615442102 # HN3 CN5 - 10 27 0.05873670062235 2.67269615442102 0.05873670062235 2.67269615442102 # HN3 CN5G - 10 28 0.03033150177621 3.00678317372365 0.02144761058953 2.67269615442102 # HN3 CN7 - 10 29 0.03033150177621 3.00678317372365 0.02144761058953 2.67269615442102 # HN3 CN7B - 10 30 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CN8 - 10 31 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CN8B - 10 32 0.04795831523313 2.58360628260698 0.04795831523313 2.58360628260698 # HN3 CPH1 - 10 33 0.04795831523313 2.58360628260698 0.04795831523313 2.58360628260698 # HN3 CPH2 - 10 34 0.03836665218650 2.76178602623505 0.02144761058953 2.67269615442102 # HN3 CT1 - 10 35 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CT2 - 10 36 0.05075431016180 2.77069501341645 0.02144761058953 2.67269615442102 # HN3 CT2A - 10 37 0.05989991652749 2.79742197496067 0.02144761058953 2.67269615442102 # HN3 CT3 - 10 38 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NC2 - 10 39 0.09591663046625 2.62815121851400 0.09591663046625 2.36088160307190 # HN3 NH1 - 10 40 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NH2 - 10 41 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NH3 - 10 42 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN1 - 10 43 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN2 - 10 44 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN2B - 10 45 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN2G - 10 46 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN3 - 10 47 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN3A - 10 48 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN3G - 10 49 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NN4 - 10 50 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NR1 - 10 51 0.09591663046625 2.62815121851400 0.09591663046625 2.62815121851400 # HN3 NR2 - 10 52 0.07429670248403 2.49451641079295 0.07429670248403 2.22724679535085 # HN3 O - 10 53 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 OC - 10 54 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 ON1 - 10 55 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 ON1C - 10 56 0.08364568129916 2.55687932106277 0.08364568129916 2.55687932106277 # HN3 ON2 - 10 57 0.07429670248403 2.49451641079295 0.07429670248403 2.49451641079295 # HN3 ON3 - 10 58 0.08364568129916 2.55687932106277 0.08364568129916 2.55687932106277 # HN3 ON5 - 10 59 0.08364568129916 2.55687932106277 0.08364568129916 2.55687932106277 # HN3 ON6 - 10 60 0.08364568129916 2.55527570337012 0.08364568129916 2.55527570337012 # HN3 OT - 10 61 0.16404267737391 2.89542083395610 0.16404267737391 2.89542083395610 # HN3 P2 - 10 62 0.14387494569938 2.76178602623505 0.14387494569938 2.76178602623505 # HN3 S - 10 63 0.08306623862918 3.00232868013294 0.08306623862918 3.00232868013294 # HN3 CLA - 10 64 0.06326136261574 2.55131120407440 0.06326136261574 2.55131120407440 # HN3 POT - 11 11 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN5 HN5 - 11 12 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN5 HN7 - 11 13 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN5 HN8 - 11 14 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HN5 HP - 11 15 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HN5 HR1 - 11 16 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HN5 HR3 - 11 17 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HN5 HS - 11 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HN5 HT - 11 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HN5 C - 11 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HN5 CA - 11 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HN5 CC - 11 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN5 CN1 - 11 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HN5 CN2 - 11 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HN5 CN3 - 11 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN5 CN4 - 11 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN5 CN5 - 11 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HN5 CN5G - 11 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN5 CN7 - 11 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HN5 CN7B - 11 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CN8 - 11 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CN8B - 11 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN5 CPH1 - 11 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HN5 CPH2 - 11 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HN5 CT1 - 11 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CT2 - 11 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HN5 CT2A - 11 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HN5 CT3 - 11 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NC2 - 11 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HN5 NH1 - 11 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NH2 - 11 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NH3 - 11 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN1 - 11 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN2 - 11 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN2B - 11 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN2G - 11 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN3 - 11 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN3A - 11 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN3G - 11 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NN4 - 11 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NR1 - 11 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HN5 NR2 - 11 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HN5 O - 11 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 OC - 11 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 ON1 - 11 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 ON1C - 11 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN5 ON2 - 11 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HN5 ON3 - 11 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN5 ON5 - 11 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HN5 ON6 - 11 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HN5 OT - 11 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HN5 P2 - 11 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HN5 S - 11 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HN5 CLA - 11 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HN5 POT - 12 12 0.02200000000000 2.35197261589050 0.02200000000000 2.35197261589050 # HN7 HN7 - 12 13 0.02481934729198 2.36979059025330 0.02481934729198 2.36979059025330 # HN7 HN8 - 12 14 0.02569046515733 2.38600494692346 0.02569046515733 2.38600494692346 # HN7 HP - 12 15 0.03181194744117 1.97779515427155 0.03181194744117 1.97779515427155 # HN7 HR1 - 12 16 0.01309961831505 2.48382562617527 0.01309961831505 2.48382562617527 # HN7 HR3 - 12 17 0.04690415759823 1.57689073110840 0.04690415759823 1.57689073110840 # HN7 HS - 12 18 0.03181194744117 1.37599307016775 0.03181194744117 1.37599307016775 # HN7 HT - 12 19 0.04919349550500 2.95778374422593 0.04919349550500 2.95778374422593 # HN7 C - 12 20 0.03924283374070 2.95101291396806 0.03924283374070 2.95101291396806 # HN7 CA - 12 21 0.03924283374070 2.95778374422593 0.03924283374070 2.95778374422593 # HN7 CC - 12 22 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HN7 CN1 - 12 23 0.04690415759823 2.86869387241189 0.04690415759823 2.86869387241189 # HN7 CN2 - 12 24 0.04449719092257 2.86869387241189 0.04449719092257 2.86869387241189 # HN7 CN3 - 12 25 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HN7 CN4 - 12 26 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HN7 CN5 - 12 27 0.04062019202318 2.86869387241189 0.04062019202318 2.86869387241189 # HN7 CN5G - 12 28 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HN7 CN7 - 12 29 0.02097617696340 3.20278089171452 0.01483239697419 2.86869387241189 # HN7 CN7B - 12 30 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CN8 - 12 31 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CN8B - 12 32 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HN7 CPH1 - 12 33 0.03316624790355 2.77960400059786 0.03316624790355 2.77960400059786 # HN7 CPH2 - 12 34 0.02653299832284 2.95778374422593 0.01483239697419 2.86869387241189 # HN7 CT1 - 12 35 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CT2 - 12 36 0.03509985754957 2.96669273140733 0.01483239697419 2.86869387241189 # HN7 CT2A - 12 37 0.04142463035442 2.99341969295154 0.01483239697419 2.86869387241189 # HN7 CT3 - 12 38 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NC2 - 12 39 0.06633249580711 2.82414893650488 0.06633249580711 2.55687932106277 # HN7 NH1 - 12 40 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NH2 - 12 41 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NH3 - 12 42 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN1 - 12 43 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN2 - 12 44 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN2B - 12 45 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN2G - 12 46 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN3 - 12 47 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN3A - 12 48 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN3G - 12 49 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NN4 - 12 50 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NR1 - 12 51 0.06633249580711 2.82414893650488 0.06633249580711 2.82414893650488 # HN7 NR2 - 12 52 0.05138093031466 2.69051412878382 0.05138093031466 2.42324451334172 # HN7 O - 12 53 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 OC - 12 54 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 ON1 - 12 55 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 ON1C - 12 56 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HN7 ON2 - 12 57 0.05138093031466 2.69051412878382 0.05138093031466 2.69051412878382 # HN7 ON3 - 12 58 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HN7 ON5 - 12 59 0.05784634819935 2.75287703905365 0.05784634819935 2.75287703905365 # HN7 ON6 - 12 60 0.05784634819935 2.75127342136100 0.05784634819935 2.75127342136100 # HN7 OT - 12 61 0.11344602240713 3.09141855194698 0.11344602240713 3.09141855194698 # HN7 P2 - 12 62 0.09949874371066 2.95778374422593 0.09949874371066 2.95778374422593 # HN7 S - 12 63 0.05744562646538 3.19832639812382 0.05744562646538 3.19832639812382 # HN7 CLA - 12 64 0.04374928570845 2.74730892206527 0.04374928570845 2.74730892206527 # HN7 POT - 13 13 0.02800000000000 2.38760856461611 0.02800000000000 2.38760856461611 # HN8 HN8 - 13 14 0.02898275349238 2.40382292128626 0.02898275349238 2.40382292128626 # HN8 HP - 13 15 0.03588871688985 1.99561312863436 0.03588871688985 1.99561312863436 # HN8 HR1 - 13 16 0.01477836256153 2.50164360053807 0.01477836256153 2.50164360053807 # HN8 HR3 - 13 17 0.05291502622129 1.59470870547121 0.05291502622129 1.59470870547121 # HN8 HS - 13 18 0.03588871688985 1.39381104453056 0.03588871688985 1.39381104453056 # HN8 HT - 13 19 0.05549774770205 2.97560171858873 0.05549774770205 2.97560171858873 # HN8 C - 13 20 0.04427188724236 2.96883088833087 0.04427188724236 2.96883088833087 # HN8 CA - 13 21 0.04427188724236 2.97560171858873 0.04427188724236 2.97560171858873 # HN8 CC - 13 22 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HN8 CN1 - 13 23 0.05291502622129 2.88651184677470 0.05291502622129 2.88651184677470 # HN8 CN2 - 13 24 0.05019960159204 2.88651184677470 0.05019960159204 2.88651184677470 # HN8 CN3 - 13 25 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HN8 CN4 - 13 26 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HN8 CN5 - 13 27 0.04582575694956 2.88651184677470 0.04582575694956 2.88651184677470 # HN8 CN5G - 13 28 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HN8 CN7 - 13 29 0.02366431913240 3.22059886607733 0.01673320053068 2.88651184677470 # HN8 CN7B - 13 30 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CN8 - 13 31 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CN8B - 13 32 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HN8 CPH1 - 13 33 0.03741657386774 2.79742197496067 0.03741657386774 2.79742197496067 # HN8 CPH2 - 13 34 0.02993325909419 2.97560171858873 0.01673320053068 2.88651184677470 # HN8 CT1 - 13 35 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CT2 - 13 36 0.03959797974645 2.98451070577014 0.01673320053068 2.88651184677470 # HN8 CT2A - 13 37 0.04673328578219 3.01123766731435 0.01673320053068 2.88651184677470 # HN8 CT3 - 13 38 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NC2 - 13 39 0.07483314773548 2.84196691086768 0.07483314773548 2.57469729542558 # HN8 NH1 - 13 40 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NH2 - 13 41 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NH3 - 13 42 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN1 - 13 43 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN2 - 13 44 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN2B - 13 45 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN2G - 13 46 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN3 - 13 47 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN3A - 13 48 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN3G - 13 49 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NN4 - 13 50 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NR1 - 13 51 0.07483314773548 2.84196691086768 0.07483314773548 2.84196691086768 # HN8 NR2 - 13 52 0.05796550698476 2.70833210314663 0.05796550698476 2.44106248770453 # HN8 O - 13 53 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 OC - 13 54 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 ON1 - 13 55 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 ON1C - 13 56 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HN8 ON2 - 13 57 0.05796550698476 2.70833210314663 0.05796550698476 2.70833210314663 # HN8 ON3 - 13 58 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HN8 ON5 - 13 59 0.06525948206966 2.77069501341646 0.06525948206966 2.77069501341646 # HN8 ON6 - 13 60 0.06525948206966 2.76909139572380 0.06525948206966 2.76909139572380 # HN8 OT - 13 61 0.12798437404621 3.10923652630978 0.12798437404621 3.10923652630978 # HN8 P2 - 13 62 0.11224972160322 2.97560171858873 0.11224972160322 2.97560171858873 # HN8 S - 13 63 0.06480740698408 3.21614437248662 0.06480740698408 3.21614437248662 # HN8 CLA - 13 64 0.04935585071701 2.76512689642808 0.04935585071701 2.76512689642808 # HN8 POT - 14 14 0.03000000000000 2.42003727795642 0.03000000000000 2.42003727795642 # HP HP - 14 15 0.03714835124201 2.01182748530451 0.03714835124201 2.01182748530451 # HP HR1 - 14 16 0.01529705854078 2.51785795720823 0.01529705854078 2.51785795720823 # HP HR3 - 14 17 0.05477225575052 1.61092306214136 0.05477225575052 1.61092306214136 # HP HS - 14 18 0.03714835124201 1.41002540120071 0.03714835124201 1.41002540120071 # HP HT - 14 19 0.05744562646538 2.99181607525889 0.05744562646538 2.99181607525889 # HP C - 14 20 0.04582575694956 2.98504524500102 0.04582575694956 2.98504524500102 # HP CA - 14 21 0.04582575694956 2.99181607525889 0.04582575694956 2.99181607525889 # HP CC - 14 22 0.05477225575052 2.90272620344485 0.05477225575052 2.90272620344485 # HP CN1 - 14 23 0.05477225575052 2.90272620344485 0.05477225575052 2.90272620344485 # HP CN2 - 14 24 0.05196152422707 2.90272620344485 0.05196152422707 2.90272620344485 # HP CN3 - 14 25 0.04743416490253 2.90272620344485 0.04743416490253 2.90272620344485 # HP CN4 - 14 26 0.04743416490253 2.90272620344485 0.04743416490253 2.90272620344485 # HP CN5 - 14 27 0.04743416490253 2.90272620344485 0.04743416490253 2.90272620344485 # HP CN5G - 14 28 0.02449489742783 3.23681322274748 0.01732050807569 2.90272620344485 # HP CN7 - 14 29 0.02449489742783 3.23681322274748 0.01732050807569 2.90272620344485 # HP CN7B - 14 30 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CN8 - 14 31 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CN8B - 14 32 0.03872983346207 2.81363633163082 0.03872983346207 2.81363633163082 # HP CPH1 - 14 33 0.03872983346207 2.81363633163082 0.03872983346207 2.81363633163082 # HP CPH2 - 14 34 0.03098386676966 2.99181607525889 0.01732050807569 2.90272620344485 # HP CT1 - 14 35 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CT2 - 14 36 0.04098780306384 3.00072506244029 0.01732050807569 2.90272620344485 # HP CT2A - 14 37 0.04837354648979 3.02745202398450 0.01732050807569 2.90272620344485 # HP CT3 - 14 38 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NC2 - 14 39 0.07745966692415 2.85818126753784 0.07745966692415 2.59091165209573 # HP NH1 - 14 40 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NH2 - 14 41 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NH3 - 14 42 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN1 - 14 43 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN2 - 14 44 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN2B - 14 45 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN2G - 14 46 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN3 - 14 47 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN3A - 14 48 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN3G - 14 49 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NN4 - 14 50 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NR1 - 14 51 0.07745966692415 2.85818126753784 0.07745966692415 2.85818126753784 # HP NR2 - 14 52 0.06000000000000 2.72454645981679 0.06000000000000 2.45727684437468 # HP O - 14 53 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP OC - 14 54 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP ON1 - 14 55 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP ON1C - 14 56 0.06754998149519 2.78690937008661 0.06754998149519 2.78690937008661 # HP ON2 - 14 57 0.06000000000000 2.72454645981679 0.06000000000000 2.72454645981679 # HP ON3 - 14 58 0.06754998149519 2.78690937008661 0.06754998149519 2.78690937008661 # HP ON5 - 14 59 0.06754998149519 2.78690937008661 0.06754998149519 2.78690937008661 # HP ON6 - 14 60 0.06754998149519 2.78530575239396 0.06754998149519 2.78530575239396 # HP OT - 14 61 0.13247641299492 3.12545088297994 0.13247641299492 3.12545088297994 # HP P2 - 14 62 0.11618950038622 2.99181607525889 0.11618950038622 2.99181607525889 # HP S - 14 63 0.06708203932499 3.23235872915678 0.06708203932499 3.23235872915678 # HP CLA - 14 64 0.05108815909778 2.78134125309823 0.05108815909778 2.78134125309823 # HP POT - 15 15 0.04600000000000 1.60361769265261 0.04600000000000 1.60361769265261 # HR1 HR1 - 15 16 0.01894201678808 2.10964816455632 0.01894201678808 2.10964816455632 # HR1 HR3 - 15 17 0.06782329983125 1.20271326948946 0.06782329983125 1.20271326948946 # HR1 HS - 15 18 0.04600000000000 1.00181560854881 0.04600000000000 1.00181560854881 # HR1 HT - 15 19 0.07113367697511 2.58360628260698 0.07113367697511 2.58360628260698 # HR1 C - 15 20 0.05674504383644 2.57683545234912 0.05674504383644 2.57683545234912 # HR1 CA - 15 21 0.05674504383644 2.58360628260698 0.05674504383644 2.58360628260698 # HR1 CC - 15 22 0.06782329983125 2.49451641079295 0.06782329983125 2.49451641079295 # HR1 CN1 - 15 23 0.06782329983125 2.49451641079295 0.06782329983125 2.49451641079295 # HR1 CN2 - 15 24 0.06434283176858 2.49451641079295 0.06434283176858 2.49451641079295 # HR1 CN3 - 15 25 0.05873670062235 2.49451641079295 0.05873670062235 2.49451641079295 # HR1 CN4 - 15 26 0.05873670062235 2.49451641079295 0.05873670062235 2.49451641079295 # HR1 CN5 - 15 27 0.05873670062235 2.49451641079295 0.05873670062235 2.49451641079295 # HR1 CN5G - 15 28 0.03033150177621 2.82860343009558 0.02144761058953 2.49451641079295 # HR1 CN7 - 15 29 0.03033150177621 2.82860343009558 0.02144761058953 2.49451641079295 # HR1 CN7B - 15 30 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CN8 - 15 31 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CN8B - 15 32 0.04795831523313 2.40542653897892 0.04795831523313 2.40542653897892 # HR1 CPH1 - 15 33 0.04795831523313 2.40542653897892 0.04795831523313 2.40542653897892 # HR1 CPH2 - 15 34 0.03836665218650 2.58360628260698 0.02144761058953 2.49451641079295 # HR1 CT1 - 15 35 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CT2 - 15 36 0.05075431016180 2.59251526978839 0.02144761058953 2.49451641079295 # HR1 CT2A - 15 37 0.05989991652749 2.61924223133260 0.02144761058953 2.49451641079295 # HR1 CT3 - 15 38 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NC2 - 15 39 0.09591663046625 2.44997147488593 0.09591663046625 2.18270185944383 # HR1 NH1 - 15 40 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NH2 - 15 41 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NH3 - 15 42 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN1 - 15 43 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN2 - 15 44 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN2B - 15 45 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN2G - 15 46 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN3 - 15 47 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN3A - 15 48 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN3G - 15 49 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NN4 - 15 50 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NR1 - 15 51 0.09591663046625 2.44997147488593 0.09591663046625 2.44997147488593 # HR1 NR2 - 15 52 0.07429670248403 2.31633666716488 0.07429670248403 2.04906705172278 # HR1 O - 15 53 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 OC - 15 54 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 ON1 - 15 55 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 ON1C - 15 56 0.08364568129916 2.37869957743471 0.08364568129916 2.37869957743471 # HR1 ON2 - 15 57 0.07429670248403 2.31633666716488 0.07429670248403 2.31633666716488 # HR1 ON3 - 15 58 0.08364568129916 2.37869957743471 0.08364568129916 2.37869957743471 # HR1 ON5 - 15 59 0.08364568129916 2.37869957743471 0.08364568129916 2.37869957743471 # HR1 ON6 - 15 60 0.08364568129916 2.37709595974205 0.08364568129916 2.37709595974205 # HR1 OT - 15 61 0.16404267737391 2.71724109032803 0.16404267737391 2.71724109032803 # HR1 P2 - 15 62 0.14387494569938 2.58360628260698 0.14387494569938 2.58360628260698 # HR1 S - 15 63 0.08306623862918 2.82414893650488 0.08306623862918 2.82414893650488 # HR1 CLA - 15 64 0.06326136261574 2.37313146044633 0.06326136261574 2.37313146044633 # HR1 POT - 16 16 0.00780000000000 2.61567863646004 0.00780000000000 2.61567863646004 # HR3 HR3 - 16 17 0.02792848008754 1.70874374139317 0.02792848008754 1.70874374139317 # HR3 HS - 16 18 0.01894201678808 1.50784608045252 0.01894201678808 1.50784608045252 # HR3 HT - 16 19 0.02929163703175 3.08963675451070 0.02929163703175 3.08963675451070 # HR3 C - 16 20 0.02336664289110 3.08286592425283 0.02336664289110 3.08286592425283 # HR3 CA - 16 21 0.02336664289110 3.08963675451070 0.02336664289110 3.08963675451070 # HR3 CC - 16 22 0.02792848008754 3.00054688269666 0.02792848008754 3.00054688269666 # HR3 CN1 - 16 23 0.02792848008754 3.00054688269666 0.02792848008754 3.00054688269666 # HR3 CN2 - 16 24 0.02649528259898 3.00054688269666 0.02649528259898 3.00054688269666 # HR3 CN3 - 16 25 0.02418677324490 3.00054688269666 0.02418677324490 3.00054688269666 # HR3 CN4 - 16 26 0.02418677324490 3.00054688269666 0.02418677324490 3.00054688269666 # HR3 CN5 - 16 27 0.02418677324490 3.00054688269666 0.02418677324490 3.00054688269666 # HR3 CN5G - 16 28 0.01248999599680 3.33463390199929 0.00883176086633 3.00054688269666 # HR3 CN7 - 16 29 0.01248999599680 3.33463390199929 0.00883176086633 3.00054688269666 # HR3 CN7B - 16 30 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CN8 - 16 31 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CN8B - 16 32 0.01974841765813 2.91145701088263 0.01974841765813 2.91145701088263 # HR3 CPH1 - 16 33 0.01974841765813 2.91145701088263 0.01974841765813 2.91145701088263 # HR3 CPH2 - 16 34 0.01579873412651 3.08963675451070 0.00883176086633 3.00054688269666 # HR3 CT1 - 16 35 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CT2 - 16 36 0.02089976076418 3.09854574169210 0.00883176086633 3.00054688269666 # HR3 CT2A - 16 37 0.02466576574931 3.12527270323631 0.00883176086633 3.00054688269666 # HR3 CT3 - 16 38 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NC2 - 16 39 0.03949683531626 2.95600194678965 0.03949683531626 2.68873233134754 # HR3 NH1 - 16 40 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NH2 - 16 41 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NH3 - 16 42 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN1 - 16 43 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN2 - 16 44 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN2B - 16 45 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN2G - 16 46 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN3 - 16 47 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN3A - 16 48 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN3G - 16 49 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NN4 - 16 50 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NR1 - 16 51 0.03949683531626 2.95600194678965 0.03949683531626 2.95600194678965 # HR3 NR2 - 16 52 0.03059411708156 2.82236713906859 0.03059411708156 2.55509752362649 # HR3 O - 16 53 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 OC - 16 54 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 ON1 - 16 55 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 ON1C - 16 56 0.03444386737868 2.88473004933842 0.03444386737868 2.88473004933842 # HR3 ON2 - 16 57 0.03059411708156 2.82236713906859 0.03059411708156 2.82236713906859 # HR3 ON3 - 16 58 0.03444386737868 2.88473004933842 0.03444386737868 2.88473004933842 # HR3 ON5 - 16 59 0.03444386737868 2.88473004933842 0.03444386737868 2.88473004933842 # HR3 ON6 - 16 60 0.03444386737868 2.88312643164577 0.03444386737868 2.88312643164577 # HR3 OT - 16 61 0.06754998149519 3.22327156223175 0.06754998149519 3.22327156223175 # HR3 P2 - 16 62 0.05924525297439 3.08963675451070 0.05924525297439 3.08963675451070 # HR3 S - 16 63 0.03420526275297 3.33017940840859 0.03420526275297 3.33017940840859 # HR3 CLA - 16 64 0.02604995201531 2.87916193235004 0.02604995201531 2.87916193235004 # HR3 POT - 17 17 0.10000000000000 0.80180884632631 0.10000000000000 0.80180884632631 # HS HS - 17 18 0.06782329983125 0.60091118538566 0.06782329983125 0.60091118538566 # HS HT - 17 19 0.10488088481702 2.18270185944383 0.10488088481702 2.18270185944383 # HS C - 17 20 0.08366600265341 2.17593102918596 0.08366600265341 2.17593102918596 # HS CA - 17 21 0.08366600265341 2.18270185944383 0.08366600265341 2.18270185944383 # HS CC - 17 22 0.10000000000000 2.09361198762980 0.10000000000000 2.09361198762980 # HS CN1 - 17 23 0.10000000000000 2.09361198762980 0.10000000000000 2.09361198762980 # HS CN2 - 17 24 0.09486832980505 2.09361198762980 0.09486832980505 2.09361198762980 # HS CN3 - 17 25 0.08660254037844 2.09361198762980 0.08660254037844 2.09361198762980 # HS CN4 - 17 26 0.08660254037844 2.09361198762980 0.08660254037844 2.09361198762980 # HS CN5 - 17 27 0.08660254037844 2.09361198762980 0.08660254037844 2.09361198762980 # HS CN5G - 17 28 0.04472135955000 2.42769900693242 0.03162277660168 2.09361198762980 # HS CN7 - 17 29 0.04472135955000 2.42769900693242 0.03162277660168 2.09361198762980 # HS CN7B - 17 30 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CN8 - 17 31 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CN8B - 17 32 0.07071067811865 2.00452211581576 0.07071067811865 2.00452211581576 # HS CPH1 - 17 33 0.07071067811865 2.00452211581576 0.07071067811865 2.00452211581576 # HS CPH2 - 17 34 0.05656854249492 2.18270185944383 0.03162277660168 2.09361198762980 # HS CT1 - 17 35 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CT2 - 17 36 0.07483314773548 2.19161084662523 0.03162277660168 2.09361198762980 # HS CT2A - 17 37 0.08831760866328 2.21833780816945 0.03162277660168 2.09361198762980 # HS CT3 - 17 38 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NC2 - 17 39 0.14142135623731 2.04906705172278 0.14142135623731 1.78179743628068 # HS NH1 - 17 40 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NH2 - 17 41 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NH3 - 17 42 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN1 - 17 43 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN2 - 17 44 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN2B - 17 45 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN2G - 17 46 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN3 - 17 47 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN3A - 17 48 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN3G - 17 49 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NN4 - 17 50 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NR1 - 17 51 0.14142135623731 2.04906705172278 0.14142135623731 2.04906705172278 # HS NR2 - 17 52 0.10954451150103 1.91543224400173 0.10954451150103 1.64816262855963 # HS O - 17 53 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS OC - 17 54 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS ON1 - 17 55 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS ON1C - 17 56 0.12332882874657 1.97779515427155 0.12332882874657 1.97779515427155 # HS ON2 - 17 57 0.10954451150103 1.91543224400173 0.10954451150103 1.91543224400173 # HS ON3 - 17 58 0.12332882874657 1.97779515427155 0.12332882874657 1.97779515427155 # HS ON5 - 17 59 0.12332882874657 1.97779515427155 0.12332882874657 1.97779515427155 # HS ON6 - 17 60 0.12332882874657 1.97619153657890 0.12332882874657 1.97619153657890 # HS OT - 17 61 0.24186773244896 2.31633666716488 0.24186773244896 2.31633666716488 # HS P2 - 17 62 0.21213203435596 2.18270185944383 0.21213203435596 2.18270185944383 # HS S - 17 63 0.12247448713916 2.42324451334172 0.12247448713916 2.42324451334172 # HS CLA - 17 64 0.09327379053089 1.97222703728318 0.09327379053089 1.97222703728318 # HS POT - 18 18 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 # HT HT - 18 19 0.07113367697511 1.98180419850318 0.07113367697511 1.98180419850318 # HT C - 18 20 0.05674504383644 1.97503336824532 0.05674504383644 1.97503336824532 # HT CA - 18 21 0.05674504383644 1.98180419850318 0.05674504383644 1.98180419850318 # HT CC - 18 22 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HT CN1 - 18 23 0.06782329983125 1.89271432668915 0.06782329983125 1.89271432668915 # HT CN2 - 18 24 0.06434283176858 1.89271432668915 0.06434283176858 1.89271432668915 # HT CN3 - 18 25 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HT CN4 - 18 26 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HT CN5 - 18 27 0.05873670062235 1.89271432668915 0.05873670062235 1.89271432668915 # HT CN5G - 18 28 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HT CN7 - 18 29 0.03033150177621 2.22680134599178 0.02144761058953 1.89271432668915 # HT CN7B - 18 30 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CN8 - 18 31 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CN8B - 18 32 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HT CPH1 - 18 33 0.04795831523313 1.80362445487512 0.04795831523313 1.80362445487512 # HT CPH2 - 18 34 0.03836665218650 1.98180419850318 0.02144761058953 1.89271432668915 # HT CT1 - 18 35 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CT2 - 18 36 0.05075431016180 1.99071318568459 0.02144761058953 1.89271432668915 # HT CT2A - 18 37 0.05989991652749 2.01744014722880 0.02144761058953 1.89271432668915 # HT CT3 - 18 38 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NC2 - 18 39 0.09591663046625 1.84816939078213 0.09591663046625 1.58089977534003 # HT NH1 - 18 40 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NH2 - 18 41 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NH3 - 18 42 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN1 - 18 43 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN2 - 18 44 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN2B - 18 45 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN2G - 18 46 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN3 - 18 47 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN3A - 18 48 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN3G - 18 49 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NN4 - 18 50 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NR1 - 18 51 0.09591663046625 1.84816939078213 0.09591663046625 1.84816939078213 # HT NR2 - 18 52 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 # HT O - 18 53 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT OC - 18 54 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT ON1 - 18 55 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT ON1C - 18 56 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HT ON2 - 18 57 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 # HT ON3 - 18 58 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HT ON5 - 18 59 0.08364568129916 1.77689749333091 0.08364568129916 1.77689749333091 # HT ON6 - 18 60 0.08364568129916 1.77529387563825 0.08364568129916 1.77529387563825 # HT OT - 18 61 0.16404267737391 2.11543900622424 0.16404267737391 2.11543900622424 # HT P2 - 18 62 0.14387494569938 1.98180419850318 0.14387494569938 1.98180419850318 # HT S - 18 63 0.08306623862918 2.22234685240108 0.08306623862918 2.22234685240108 # HT CLA - 18 64 0.06326136261574 1.77132937634253 0.06326136261574 1.77132937634253 # HT POT - 19 19 0.11000000000000 3.56359487256136 0.11000000000000 3.56359487256136 # C C - 19 20 0.08774964387392 3.55682404230349 0.08774964387392 3.55682404230349 # C CA - 19 21 0.08774964387392 3.56359487256136 0.08774964387392 3.56359487256136 # C CC - 19 22 0.10488088481702 3.47450500074732 0.10488088481702 3.47450500074732 # C CN1 - 19 23 0.10488088481702 3.47450500074732 0.10488088481702 3.47450500074732 # C CN2 - 19 24 0.09949874371066 3.47450500074732 0.09949874371066 3.47450500074732 # C CN3 - 19 25 0.09082951062292 3.47450500074732 0.09082951062292 3.47450500074732 # C CN4 - 19 26 0.09082951062292 3.47450500074732 0.09082951062292 3.47450500074732 # C CN5 - 19 27 0.09082951062292 3.47450500074732 0.09082951062292 3.47450500074732 # C CN5G - 19 28 0.04690415759823 3.80859202004995 0.03316624790355 3.47450500074732 # C CN7 - 19 29 0.04690415759823 3.80859202004995 0.03316624790355 3.47450500074732 # C CN7B - 19 30 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CN8 - 19 31 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CN8B - 19 32 0.07416198487096 3.38541512893329 0.07416198487096 3.38541512893329 # C CPH1 - 19 33 0.07416198487096 3.38541512893329 0.07416198487096 3.38541512893329 # C CPH2 - 19 34 0.05932958789677 3.56359487256136 0.03316624790355 3.47450500074732 # C CT1 - 19 35 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CT2 - 19 36 0.07848566748139 3.57250385974276 0.03316624790355 3.47450500074732 # C CT2A - 19 37 0.09262828941528 3.59923082128697 0.03316624790355 3.47450500074732 # C CT3 - 19 38 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NC2 - 19 39 0.14832396974191 3.42996006484031 0.14832396974191 3.16269044939820 # C NH1 - 19 40 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NH2 - 19 41 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NH3 - 19 42 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN1 - 19 43 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN2 - 19 44 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN2B - 19 45 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN2G - 19 46 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN3 - 19 47 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN3A - 19 48 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN3G - 19 49 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NN4 - 19 50 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NR1 - 19 51 0.14832396974191 3.42996006484031 0.14832396974191 3.42996006484031 # C NR2 - 19 52 0.11489125293076 3.29632525711926 0.11489125293076 3.02905564167715 # C O - 19 53 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C OC - 19 54 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C ON1 - 19 55 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C ON1C - 19 56 0.12934836682386 3.35868816738908 0.12934836682386 3.35868816738908 # C ON2 - 19 57 0.11489125293076 3.29632525711926 0.11489125293076 3.29632525711926 # C ON3 - 19 58 0.12934836682386 3.35868816738908 0.12934836682386 3.35868816738908 # C ON5 - 19 59 0.12934836682386 3.35868816738908 0.12934836682386 3.35868816738908 # C ON6 - 19 60 0.12934836682386 3.35708454969643 0.12934836682386 3.35708454969643 # C OT - 19 61 0.25367301787932 3.69722968028241 0.25367301787932 3.69722968028241 # C P2 - 19 62 0.22248595461287 3.56359487256136 0.22248595461287 3.56359487256136 # C S - 19 63 0.12845232578665 3.80413752645925 0.12845232578665 3.80413752645925 # C CLA - 19 64 0.09782637681116 3.35312005040070 0.09782637681116 3.35312005040070 # C POT - 20 20 0.07000000000000 3.55005321204562 0.07000000000000 3.55005321204562 # CA CA - 20 21 0.07000000000000 3.55682404230349 0.07000000000000 3.55682404230349 # CA CC - 20 22 0.08366600265341 3.46773417048946 0.08366600265341 3.46773417048946 # CA CN1 - 20 23 0.08366600265341 3.46773417048946 0.08366600265341 3.46773417048946 # CA CN2 - 20 24 0.07937253933194 3.46773417048946 0.07937253933194 3.46773417048946 # CA CN3 - 20 25 0.07245688373095 3.46773417048946 0.07245688373095 3.46773417048946 # CA CN4 - 20 26 0.07245688373095 3.46773417048946 0.07245688373095 3.46773417048946 # CA CN5 - 20 27 0.07245688373095 3.46773417048946 0.07245688373095 3.46773417048946 # CA CN5G - 20 28 0.03741657386774 3.80182118979208 0.02645751311065 3.46773417048946 # CA CN7 - 20 29 0.03741657386774 3.80182118979208 0.02645751311065 3.46773417048946 # CA CN7B - 20 30 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CN8 - 20 31 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CN8B - 20 32 0.05916079783100 3.37864429867542 0.05916079783100 3.37864429867542 # CA CPH1 - 20 33 0.05916079783100 3.37864429867542 0.05916079783100 3.37864429867542 # CA CPH2 - 20 34 0.04732863826480 3.55682404230349 0.02645751311065 3.46773417048946 # CA CT1 - 20 35 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CT2 - 20 36 0.06260990336999 3.56573302948489 0.02645751311065 3.46773417048946 # CA CT2A - 20 37 0.07389181280764 3.59245999102910 0.02645751311065 3.46773417048946 # CA CT3 - 20 38 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NC2 - 20 39 0.11832159566199 3.42318923458244 0.11832159566199 3.15591961914034 # CA NH1 - 20 40 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NH2 - 20 41 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NH3 - 20 42 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN1 - 20 43 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN2 - 20 44 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN2B - 20 45 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN2G - 20 46 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN3 - 20 47 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN3A - 20 48 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN3G - 20 49 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NN4 - 20 50 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NR1 - 20 51 0.11832159566199 3.42318923458244 0.11832159566199 3.42318923458244 # CA NR2 - 20 52 0.09165151389912 3.28955442686139 0.09165151389912 3.02228481141929 # CA O - 20 53 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA OC - 20 54 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA ON1 - 20 55 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA ON1C - 20 56 0.10318430113152 3.35191733713121 0.10318430113152 3.35191733713121 # CA ON2 - 20 57 0.09165151389912 3.28955442686139 0.09165151389912 3.28955442686139 # CA ON3 - 20 58 0.10318430113152 3.35191733713121 0.10318430113152 3.35191733713121 # CA ON5 - 20 59 0.10318430113152 3.35191733713121 0.10318430113152 3.35191733713121 # CA ON6 - 20 60 0.10318430113152 3.35031371943856 0.10318430113152 3.35031371943856 # CA OT - 20 61 0.20236106344848 3.69045885002454 0.20236106344848 3.69045885002454 # CA P2 - 20 62 0.17748239349299 3.55682404230349 0.17748239349299 3.55682404230349 # CA S - 20 63 0.10246950765960 3.79736669620138 0.10246950765960 3.79736669620138 # CA CLA - 20 64 0.07803845206051 3.34634922014284 0.07803845206051 3.34634922014284 # CA POT - 21 21 0.07000000000000 3.56359487256136 0.07000000000000 3.56359487256136 # CC CC - 21 22 0.08366600265341 3.47450500074732 0.08366600265341 3.47450500074732 # CC CN1 - 21 23 0.08366600265341 3.47450500074732 0.08366600265341 3.47450500074732 # CC CN2 - 21 24 0.07937253933194 3.47450500074732 0.07937253933194 3.47450500074732 # CC CN3 - 21 25 0.07245688373095 3.47450500074732 0.07245688373095 3.47450500074732 # CC CN4 - 21 26 0.07245688373095 3.47450500074732 0.07245688373095 3.47450500074732 # CC CN5 - 21 27 0.07245688373095 3.47450500074732 0.07245688373095 3.47450500074732 # CC CN5G - 21 28 0.03741657386774 3.80859202004995 0.02645751311065 3.47450500074732 # CC CN7 - 21 29 0.03741657386774 3.80859202004995 0.02645751311065 3.47450500074732 # CC CN7B - 21 30 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CN8 - 21 31 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CN8B - 21 32 0.05916079783100 3.38541512893329 0.05916079783100 3.38541512893329 # CC CPH1 - 21 33 0.05916079783100 3.38541512893329 0.05916079783100 3.38541512893329 # CC CPH2 - 21 34 0.04732863826480 3.56359487256136 0.02645751311065 3.47450500074732 # CC CT1 - 21 35 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CT2 - 21 36 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074732 # CC CT2A - 21 37 0.07389181280764 3.59923082128697 0.02645751311065 3.47450500074732 # CC CT3 - 21 38 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NC2 - 21 39 0.11832159566199 3.42996006484031 0.11832159566199 3.16269044939820 # CC NH1 - 21 40 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NH2 - 21 41 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NH3 - 21 42 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN1 - 21 43 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN2 - 21 44 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN2B - 21 45 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN2G - 21 46 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN3 - 21 47 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN3A - 21 48 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN3G - 21 49 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NN4 - 21 50 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NR1 - 21 51 0.11832159566199 3.42996006484031 0.11832159566199 3.42996006484031 # CC NR2 - 21 52 0.09165151389912 3.29632525711926 0.09165151389912 3.02905564167715 # CC O - 21 53 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC OC - 21 54 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC ON1 - 21 55 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC ON1C - 21 56 0.10318430113152 3.35868816738908 0.10318430113152 3.35868816738908 # CC ON2 - 21 57 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 # CC ON3 - 21 58 0.10318430113152 3.35868816738908 0.10318430113152 3.35868816738908 # CC ON5 - 21 59 0.10318430113152 3.35868816738908 0.10318430113152 3.35868816738908 # CC ON6 - 21 60 0.10318430113152 3.35708454969643 0.10318430113152 3.35708454969643 # CC OT - 21 61 0.20236106344848 3.69722968028241 0.20236106344848 3.69722968028241 # CC P2 - 21 62 0.17748239349299 3.56359487256136 0.17748239349299 3.56359487256136 # CC S - 21 63 0.10246950765960 3.80413752645925 0.10246950765960 3.80413752645925 # CC CLA - 21 64 0.07803845206051 3.35312005040070 0.07803845206051 3.35312005040070 # CC POT - 22 22 0.10000000000000 3.38541512893329 0.10000000000000 3.38541512893329 # CN1 CN1 - 22 23 0.10000000000000 3.38541512893329 0.10000000000000 3.38541512893329 # CN1 CN2 - 22 24 0.09486832980505 3.38541512893329 0.09486832980505 3.38541512893329 # CN1 CN3 - 22 25 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN1 CN4 - 22 26 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN1 CN5 - 22 27 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN1 CN5G - 22 28 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN1 CN7 - 22 29 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN1 CN7B - 22 30 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CN8 - 22 31 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CN8B - 22 32 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN1 CPH1 - 22 33 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN1 CPH2 - 22 34 0.05656854249492 3.47450500074732 0.03162277660168 3.38541512893329 # CN1 CT1 - 22 35 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CT2 - 22 36 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN1 CT2A - 22 37 0.08831760866328 3.51014094947294 0.03162277660168 3.38541512893329 # CN1 CT3 - 22 38 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NC2 - 22 39 0.14142135623731 3.34087019302627 0.14142135623731 3.07360057758417 # CN1 NH1 - 22 40 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NH2 - 22 41 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NH3 - 22 42 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN1 - 22 43 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN2 - 22 44 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN2B - 22 45 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN2G - 22 46 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN3 - 22 47 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN3A - 22 48 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN3G - 22 49 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NN4 - 22 50 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NR1 - 22 51 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN1 NR2 - 22 52 0.10954451150103 3.20723538530522 0.10954451150103 2.93996576986312 # CN1 O - 22 53 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 OC - 22 54 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 ON1 - 22 55 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 ON1C - 22 56 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN1 ON2 - 22 57 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN1 ON3 - 22 58 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN1 ON5 - 22 59 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN1 ON6 - 22 60 0.12332882874657 3.26799467788239 0.12332882874657 3.26799467788239 # CN1 OT - 22 61 0.24186773244896 3.60813980846837 0.24186773244896 3.60813980846837 # CN1 P2 - 22 62 0.21213203435596 3.47450500074732 0.21213203435596 3.47450500074732 # CN1 S - 22 63 0.12247448713916 3.71504765464521 0.12247448713916 3.71504765464521 # CN1 CLA - 22 64 0.09327379053089 3.26403017858667 0.09327379053089 3.26403017858667 # CN1 POT - 23 23 0.10000000000000 3.38541512893329 0.10000000000000 3.38541512893329 # CN2 CN2 - 23 24 0.09486832980505 3.38541512893329 0.09486832980505 3.38541512893329 # CN2 CN3 - 23 25 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN2 CN4 - 23 26 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN2 CN5 - 23 27 0.08660254037844 3.38541512893329 0.08660254037844 3.38541512893329 # CN2 CN5G - 23 28 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN2 CN7 - 23 29 0.04472135955000 3.71950214823592 0.03162277660168 3.38541512893329 # CN2 CN7B - 23 30 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CN8 - 23 31 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CN8B - 23 32 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN2 CPH1 - 23 33 0.07071067811865 3.29632525711926 0.07071067811865 3.29632525711926 # CN2 CPH2 - 23 34 0.05656854249492 3.47450500074732 0.03162277660168 3.38541512893329 # CN2 CT1 - 23 35 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CT2 - 23 36 0.07483314773548 3.48341398792873 0.03162277660168 3.38541512893329 # CN2 CT2A - 23 37 0.08831760866328 3.51014094947294 0.03162277660168 3.38541512893329 # CN2 CT3 - 23 38 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NC2 - 23 39 0.14142135623731 3.34087019302627 0.14142135623731 3.07360057758417 # CN2 NH1 - 23 40 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NH2 - 23 41 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NH3 - 23 42 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN1 - 23 43 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN2 - 23 44 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN2B - 23 45 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN2G - 23 46 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN3 - 23 47 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN3A - 23 48 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN3G - 23 49 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NN4 - 23 50 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NR1 - 23 51 0.14142135623731 3.34087019302627 0.14142135623731 3.34087019302627 # CN2 NR2 - 23 52 0.10954451150103 3.20723538530522 0.10954451150103 2.93996576986312 # CN2 O - 23 53 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 OC - 23 54 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 ON1 - 23 55 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 ON1C - 23 56 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN2 ON2 - 23 57 0.10954451150103 3.20723538530522 0.10954451150103 3.20723538530522 # CN2 ON3 - 23 58 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN2 ON5 - 23 59 0.12332882874657 3.26959829557505 0.12332882874657 3.26959829557505 # CN2 ON6 - 23 60 0.12332882874657 3.26799467788239 0.12332882874657 3.26799467788239 # CN2 OT - 23 61 0.24186773244896 3.60813980846837 0.24186773244896 3.60813980846837 # CN2 P2 - 23 62 0.21213203435596 3.47450500074732 0.21213203435596 3.47450500074732 # CN2 S - 23 63 0.12247448713916 3.71504765464521 0.12247448713916 3.71504765464521 # CN2 CLA - 23 64 0.09327379053089 3.26403017858667 0.09327379053089 3.26403017858667 # CN2 POT - 24 24 0.09000000000000 3.38541512893329 0.09000000000000 3.38541512893329 # CN3 CN3 - 24 25 0.08215838362577 3.38541512893329 0.08215838362577 3.38541512893329 # CN3 CN4 - 24 26 0.08215838362577 3.38541512893329 0.08215838362577 3.38541512893329 # CN3 CN5 - 24 27 0.08215838362577 3.38541512893329 0.08215838362577 3.38541512893329 # CN3 CN5G - 24 28 0.04242640687119 3.71950214823592 0.03000000000000 3.38541512893329 # CN3 CN7 - 24 29 0.04242640687119 3.71950214823592 0.03000000000000 3.38541512893329 # CN3 CN7B - 24 30 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CN8 - 24 31 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CN8B - 24 32 0.06708203932499 3.29632525711926 0.06708203932499 3.29632525711926 # CN3 CPH1 - 24 33 0.06708203932499 3.29632525711926 0.06708203932499 3.29632525711926 # CN3 CPH2 - 24 34 0.05366563145999 3.47450500074732 0.03000000000000 3.38541512893329 # CN3 CT1 - 24 35 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CT2 - 24 36 0.07099295739720 3.48341398792873 0.03000000000000 3.38541512893329 # CN3 CT2A - 24 37 0.08378544026261 3.51014094947294 0.03000000000000 3.38541512893329 # CN3 CT3 - 24 38 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NC2 - 24 39 0.13416407864999 3.34087019302627 0.13416407864999 3.07360057758417 # CN3 NH1 - 24 40 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NH2 - 24 41 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NH3 - 24 42 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN1 - 24 43 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN2 - 24 44 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN2B - 24 45 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN2G - 24 46 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN3 - 24 47 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN3A - 24 48 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN3G - 24 49 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NN4 - 24 50 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NR1 - 24 51 0.13416407864999 3.34087019302627 0.13416407864999 3.34087019302627 # CN3 NR2 - 24 52 0.10392304845413 3.20723538530522 0.10392304845413 2.93996576986312 # CN3 O - 24 53 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 OC - 24 54 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 ON1 - 24 55 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 ON1C - 24 56 0.11700000000000 3.26959829557505 0.11700000000000 3.26959829557505 # CN3 ON2 - 24 57 0.10392304845413 3.20723538530522 0.10392304845413 3.20723538530522 # CN3 ON3 - 24 58 0.11700000000000 3.26959829557505 0.11700000000000 3.26959829557505 # CN3 ON5 - 24 59 0.11700000000000 3.26959829557505 0.11700000000000 3.26959829557505 # CN3 ON6 - 24 60 0.11700000000000 3.26799467788239 0.11700000000000 3.26799467788239 # CN3 OT - 24 61 0.22945587811168 3.60813980846837 0.22945587811168 3.60813980846837 # CN3 P2 - 24 62 0.20124611797498 3.47450500074732 0.20124611797498 3.47450500074732 # CN3 S - 24 63 0.11618950038622 3.71504765464521 0.11618950038622 3.71504765464521 # CN3 CLA - 24 64 0.08848728722252 3.26403017858667 0.08848728722252 3.26403017858667 # CN3 POT - 25 25 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN4 CN4 - 25 26 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN4 CN5 - 25 27 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN4 CN5G - 25 28 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN4 CN7 - 25 29 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN4 CN7B - 25 30 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CN8 - 25 31 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CN8B - 25 32 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN4 CPH1 - 25 33 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN4 CPH2 - 25 34 0.04898979485566 3.47450500074732 0.02738612787526 3.38541512893329 # CN4 CT1 - 25 35 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CT2 - 25 36 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN4 CT2A - 25 37 0.07648529270389 3.51014094947294 0.02738612787526 3.38541512893329 # CN4 CT3 - 25 38 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NC2 - 25 39 0.12247448713916 3.34087019302627 0.12247448713916 3.07360057758417 # CN4 NH1 - 25 40 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NH2 - 25 41 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NH3 - 25 42 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN1 - 25 43 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN2 - 25 44 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN2B - 25 45 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN2G - 25 46 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN3 - 25 47 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN3A - 25 48 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN3G - 25 49 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NN4 - 25 50 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NR1 - 25 51 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN4 NR2 - 25 52 0.09486832980505 3.20723538530522 0.09486832980505 2.93996576986312 # CN4 O - 25 53 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 OC - 25 54 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 ON1 - 25 55 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 ON1C - 25 56 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN4 ON2 - 25 57 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN4 ON3 - 25 58 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN4 ON5 - 25 59 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN4 ON6 - 25 60 0.10680589871351 3.26799467788239 0.10680589871351 3.26799467788239 # CN4 OT - 25 61 0.20946360065653 3.60813980846837 0.20946360065653 3.60813980846837 # CN4 P2 - 25 62 0.18371173070874 3.47450500074732 0.18371173070874 3.47450500074732 # CN4 S - 25 63 0.10606601717798 3.71504765464521 0.10606601717798 3.71504765464521 # CN4 CLA - 25 64 0.08077747210702 3.26403017858667 0.08077747210702 3.26403017858667 # CN4 POT - 26 26 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN5 CN5 - 26 27 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN5 CN5G - 26 28 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5 CN7 - 26 29 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5 CN7B - 26 30 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CN8 - 26 31 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CN8B - 26 32 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5 CPH1 - 26 33 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5 CPH2 - 26 34 0.04898979485566 3.47450500074732 0.02738612787526 3.38541512893329 # CN5 CT1 - 26 35 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CT2 - 26 36 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5 CT2A - 26 37 0.07648529270389 3.51014094947294 0.02738612787526 3.38541512893329 # CN5 CT3 - 26 38 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NC2 - 26 39 0.12247448713916 3.34087019302627 0.12247448713916 3.07360057758417 # CN5 NH1 - 26 40 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NH2 - 26 41 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NH3 - 26 42 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN1 - 26 43 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN2 - 26 44 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN2B - 26 45 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN2G - 26 46 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN3 - 26 47 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN3A - 26 48 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN3G - 26 49 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NN4 - 26 50 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NR1 - 26 51 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5 NR2 - 26 52 0.09486832980505 3.20723538530522 0.09486832980505 2.93996576986312 # CN5 O - 26 53 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 OC - 26 54 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 ON1 - 26 55 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 ON1C - 26 56 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5 ON2 - 26 57 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5 ON3 - 26 58 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5 ON5 - 26 59 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5 ON6 - 26 60 0.10680589871351 3.26799467788239 0.10680589871351 3.26799467788239 # CN5 OT - 26 61 0.20946360065653 3.60813980846837 0.20946360065653 3.60813980846837 # CN5 P2 - 26 62 0.18371173070874 3.47450500074732 0.18371173070874 3.47450500074732 # CN5 S - 26 63 0.10606601717798 3.71504765464521 0.10606601717798 3.71504765464521 # CN5 CLA - 26 64 0.08077747210702 3.26403017858667 0.08077747210702 3.26403017858667 # CN5 POT - 27 27 0.07500000000000 3.38541512893329 0.07500000000000 3.38541512893329 # CN5G CN5G - 27 28 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5G CN7 - 27 29 0.03872983346207 3.71950214823592 0.02738612787526 3.38541512893329 # CN5G CN7B - 27 30 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CN8 - 27 31 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CN8B - 27 32 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5G CPH1 - 27 33 0.06123724356958 3.29632525711926 0.06123724356958 3.29632525711926 # CN5G CPH2 - 27 34 0.04898979485566 3.47450500074732 0.02738612787526 3.38541512893329 # CN5G CT1 - 27 35 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CT2 - 27 36 0.06480740698408 3.48341398792873 0.02738612787526 3.38541512893329 # CN5G CT2A - 27 37 0.07648529270389 3.51014094947294 0.02738612787526 3.38541512893329 # CN5G CT3 - 27 38 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NC2 - 27 39 0.12247448713916 3.34087019302627 0.12247448713916 3.07360057758417 # CN5G NH1 - 27 40 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NH2 - 27 41 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NH3 - 27 42 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN1 - 27 43 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN2 - 27 44 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN2B - 27 45 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN2G - 27 46 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN3 - 27 47 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN3A - 27 48 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN3G - 27 49 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NN4 - 27 50 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NR1 - 27 51 0.12247448713916 3.34087019302627 0.12247448713916 3.34087019302627 # CN5G NR2 - 27 52 0.09486832980505 3.20723538530522 0.09486832980505 2.93996576986312 # CN5G O - 27 53 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G OC - 27 54 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G ON1 - 27 55 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G ON1C - 27 56 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5G ON2 - 27 57 0.09486832980505 3.20723538530522 0.09486832980505 3.20723538530522 # CN5G ON3 - 27 58 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5G ON5 - 27 59 0.10680589871351 3.26959829557505 0.10680589871351 3.26959829557505 # CN5G ON6 - 27 60 0.10680589871351 3.26799467788239 0.10680589871351 3.26799467788239 # CN5G OT - 27 61 0.20946360065653 3.60813980846837 0.20946360065653 3.60813980846837 # CN5G P2 - 27 62 0.18371173070874 3.47450500074732 0.18371173070874 3.47450500074732 # CN5G S - 27 63 0.10606601717798 3.71504765464521 0.10606601717798 3.71504765464521 # CN5G CLA - 27 64 0.08077747210702 3.26403017858667 0.08077747210702 3.26403017858667 # CN5G POT - 28 28 0.02000000000000 4.05358916753854 0.01000000000000 3.38541512893329 # CN7 CN7 - 28 29 0.02000000000000 4.05358916753854 0.01000000000000 3.38541512893329 # CN7 CN7B - 28 30 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CN8 - 28 31 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CN8B - 28 32 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7 CPH1 - 28 33 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7 CPH2 - 28 34 0.02529822128135 3.80859202004995 0.01000000000000 3.38541512893329 # CN7 CT1 - 28 35 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CT2 - 28 36 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7 CT2A - 28 37 0.03949683531626 3.84422796877556 0.01000000000000 3.38541512893329 # CN7 CT3 - 28 38 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NC2 - 28 39 0.06324555320337 3.67495721232890 0.04472135955000 3.07360057758417 # CN7 NH1 - 28 40 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NH2 - 28 41 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NH3 - 28 42 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN1 - 28 43 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN2 - 28 44 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN2B - 28 45 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN2G - 28 46 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN3 - 28 47 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN3A - 28 48 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN3G - 28 49 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NN4 - 28 50 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NR1 - 28 51 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7 NR2 - 28 52 0.04898979485566 3.54132240460785 0.03464101615138 2.93996576986312 # CN7 O - 28 53 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 OC - 28 54 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 ON1 - 28 55 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 ON1C - 28 56 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7 ON2 - 28 57 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7 ON3 - 28 58 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7 ON5 - 28 59 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7 ON6 - 28 60 0.05515432893255 3.60208169718502 0.03900000000000 3.26799467788239 # CN7 OT - 28 61 0.10816653826392 3.94222682777100 0.07648529270389 3.60813980846837 # CN7 P2 - 28 62 0.09486832980505 3.80859202004995 0.06708203932499 3.47450500074732 # CN7 S - 28 63 0.05477225575052 4.04913467394784 0.03872983346207 3.71504765464521 # CN7 CLA - 28 64 0.04171330722923 3.59811719788930 0.02949576240751 3.26403017858667 # CN7 POT - 29 29 0.02000000000000 4.05358916753854 0.01000000000000 3.38541512893329 # CN7B CN7B - 29 30 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CN8 - 29 31 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CN8B - 29 32 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7B CPH1 - 29 33 0.03162277660168 3.63041227642188 0.02236067977500 3.29632525711926 # CN7B CPH2 - 29 34 0.02529822128135 3.80859202004995 0.01000000000000 3.38541512893329 # CN7B CT1 - 29 35 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CT2 - 29 36 0.03346640106136 3.81750100723135 0.01000000000000 3.38541512893329 # CN7B CT2A - 29 37 0.03949683531626 3.84422796877556 0.01000000000000 3.38541512893329 # CN7B CT3 - 29 38 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NC2 - 29 39 0.06324555320337 3.67495721232890 0.04472135955000 3.07360057758417 # CN7B NH1 - 29 40 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NH2 - 29 41 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NH3 - 29 42 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN1 - 29 43 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN2 - 29 44 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN2B - 29 45 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN2G - 29 46 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN3 - 29 47 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN3A - 29 48 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN3G - 29 49 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NN4 - 29 50 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NR1 - 29 51 0.06324555320337 3.67495721232890 0.04472135955000 3.34087019302627 # CN7B NR2 - 29 52 0.04898979485566 3.54132240460785 0.03464101615138 2.93996576986312 # CN7B O - 29 53 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B OC - 29 54 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B ON1 - 29 55 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B ON1C - 29 56 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7B ON2 - 29 57 0.04898979485566 3.54132240460785 0.03464101615138 3.20723538530522 # CN7B ON3 - 29 58 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7B ON5 - 29 59 0.05515432893255 3.60368531487767 0.03900000000000 3.26959829557505 # CN7B ON6 - 29 60 0.05515432893255 3.60208169718502 0.03900000000000 3.26799467788239 # CN7B OT - 29 61 0.10816653826392 3.94222682777100 0.07648529270389 3.60813980846837 # CN7B P2 - 29 62 0.09486832980505 3.80859202004995 0.06708203932499 3.47450500074732 # CN7B S - 29 63 0.05477225575052 4.04913467394784 0.03872983346207 3.71504765464521 # CN7B CLA - 29 64 0.04171330722923 3.59811719788930 0.02949576240751 3.26403017858667 # CN7B POT - 30 30 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CN8 - 30 31 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CN8B - 30 32 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8 CPH1 - 30 33 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8 CPH2 - 30 34 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CN8 CT1 - 30 35 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CT2 - 30 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8 CT2A - 30 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CN8 CT3 - 30 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NC2 - 30 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CN8 NH1 - 30 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NH2 - 30 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NH3 - 30 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN1 - 30 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN2 - 30 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN2B - 30 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN2G - 30 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN3 - 30 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN3A - 30 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN3G - 30 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NN4 - 30 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NR1 - 30 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8 NR2 - 30 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CN8 O - 30 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 OC - 30 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 ON1 - 30 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 ON1C - 30 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8 ON2 - 30 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8 ON3 - 30 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8 ON5 - 30 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8 ON6 - 30 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CN8 OT - 30 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CN8 P2 - 30 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CN8 S - 30 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CN8 CLA - 30 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CN8 POT - 31 31 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8B CN8B - 31 32 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8B CPH1 - 31 33 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CN8B CPH2 - 31 34 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CN8B CT1 - 31 35 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8B CT2 - 31 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CN8B CT2A - 31 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CN8B CT3 - 31 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NC2 - 31 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CN8B NH1 - 31 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NH2 - 31 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NH3 - 31 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN1 - 31 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN2 - 31 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN2B - 31 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN2G - 31 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN3 - 31 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN3A - 31 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN3G - 31 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NN4 - 31 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NR1 - 31 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CN8B NR2 - 31 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CN8B O - 31 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B OC - 31 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B ON1 - 31 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B ON1C - 31 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8B ON2 - 31 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CN8B ON3 - 31 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8B ON5 - 31 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CN8B ON6 - 31 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CN8B OT - 31 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CN8B P2 - 31 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CN8B S - 31 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CN8B CLA - 31 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CN8B POT - 32 32 0.05000000000000 3.20723538530522 0.05000000000000 3.20723538530522 # CPH1 CPH1 - 32 33 0.05000000000000 3.20723538530522 0.05000000000000 3.20723538530522 # CPH1 CPH2 - 32 34 0.04000000000000 3.38541512893329 0.02236067977500 3.29632525711926 # CPH1 CT1 - 32 35 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH1 CT2 - 32 36 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH1 CT2A - 32 37 0.06244997998398 3.42105107765890 0.02236067977500 3.29632525711926 # CPH1 CT3 - 32 38 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NC2 - 32 39 0.10000000000000 3.25178032121224 0.10000000000000 2.98451070577014 # CPH1 NH1 - 32 40 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NH2 - 32 41 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NH3 - 32 42 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN1 - 32 43 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN2 - 32 44 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN2B - 32 45 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN2G - 32 46 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN3 - 32 47 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN3A - 32 48 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN3G - 32 49 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NN4 - 32 50 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NR1 - 32 51 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH1 NR2 - 32 52 0.07745966692415 3.11814551349119 0.07745966692415 2.85087589804909 # CPH1 O - 32 53 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 OC - 32 54 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 ON1 - 32 55 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 ON1C - 32 56 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH1 ON2 - 32 57 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH1 ON3 - 32 58 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH1 ON5 - 32 59 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH1 ON6 - 32 60 0.08720665112249 3.17890480606836 0.08720665112249 3.17890480606836 # CPH1 OT - 32 61 0.17102631376487 3.51904993665434 0.17102631376487 3.51904993665434 # CPH1 P2 - 32 62 0.15000000000000 3.38541512893329 0.15000000000000 3.38541512893329 # CPH1 S - 32 63 0.08660254037844 3.62595778283118 0.08660254037844 3.62595778283118 # CPH1 CLA - 32 64 0.06595452979136 3.17494030677263 0.06595452979136 3.17494030677263 # CPH1 POT - 33 33 0.05000000000000 3.20723538530522 0.05000000000000 3.20723538530522 # CPH2 CPH2 - 33 34 0.04000000000000 3.38541512893329 0.02236067977500 3.29632525711926 # CPH2 CT1 - 33 35 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH2 CT2 - 33 36 0.05291502622129 3.39432411611469 0.02236067977500 3.29632525711926 # CPH2 CT2A - 33 37 0.06244997998398 3.42105107765890 0.02236067977500 3.29632525711926 # CPH2 CT3 - 33 38 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NC2 - 33 39 0.10000000000000 3.25178032121224 0.10000000000000 2.98451070577014 # CPH2 NH1 - 33 40 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NH2 - 33 41 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NH3 - 33 42 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN1 - 33 43 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN2 - 33 44 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN2B - 33 45 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN2G - 33 46 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN3 - 33 47 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN3A - 33 48 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN3G - 33 49 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NN4 - 33 50 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NR1 - 33 51 0.10000000000000 3.25178032121224 0.10000000000000 3.25178032121224 # CPH2 NR2 - 33 52 0.07745966692415 3.11814551349119 0.07745966692415 2.85087589804909 # CPH2 O - 33 53 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 OC - 33 54 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 ON1 - 33 55 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 ON1C - 33 56 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH2 ON2 - 33 57 0.07745966692415 3.11814551349119 0.07745966692415 3.11814551349119 # CPH2 ON3 - 33 58 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH2 ON5 - 33 59 0.08720665112249 3.18050842376101 0.08720665112249 3.18050842376101 # CPH2 ON6 - 33 60 0.08720665112249 3.17890480606836 0.08720665112249 3.17890480606836 # CPH2 OT - 33 61 0.17102631376487 3.51904993665434 0.17102631376487 3.51904993665434 # CPH2 P2 - 33 62 0.15000000000000 3.38541512893329 0.15000000000000 3.38541512893329 # CPH2 S - 33 63 0.08660254037844 3.62595778283118 0.08660254037844 3.62595778283118 # CPH2 CLA - 33 64 0.06595452979136 3.17494030677263 0.06595452979136 3.17494030677263 # CPH2 POT - 34 34 0.03200000000000 3.56359487256136 0.01000000000000 3.38541512893329 # CT1 CT1 - 34 35 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CT1 CT2 - 34 36 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 # CT1 CT2A - 34 37 0.04995998398719 3.59923082128697 0.01000000000000 3.38541512893329 # CT1 CT3 - 34 38 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NC2 - 34 39 0.08000000000000 3.42996006484031 0.04472135955000 3.07360057758417 # CT1 NH1 - 34 40 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NH2 - 34 41 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NH3 - 34 42 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN1 - 34 43 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN2 - 34 44 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN2B - 34 45 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN2G - 34 46 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN3 - 34 47 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN3A - 34 48 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN3G - 34 49 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NN4 - 34 50 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NR1 - 34 51 0.08000000000000 3.42996006484031 0.04472135955000 3.34087019302627 # CT1 NR2 - 34 52 0.06196773353932 3.29632525711926 0.03464101615138 2.93996576986312 # CT1 O - 34 53 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 OC - 34 54 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 ON1 - 34 55 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 ON1C - 34 56 0.06976532089799 3.35868816738908 0.03900000000000 3.26959829557505 # CT1 ON2 - 34 57 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 # CT1 ON3 - 34 58 0.06976532089799 3.35868816738908 0.03900000000000 3.26959829557505 # CT1 ON5 - 34 59 0.06976532089799 3.35868816738908 0.03900000000000 3.26959829557505 # CT1 ON6 - 34 60 0.06976532089799 3.35708454969643 0.03900000000000 3.26799467788239 # CT1 OT - 34 61 0.13682105101190 3.69722968028241 0.07648529270389 3.60813980846837 # CT1 P2 - 34 62 0.12000000000000 3.56359487256136 0.06708203932499 3.47450500074732 # CT1 S - 34 63 0.06928203230276 3.80413752645925 0.03872983346207 3.71504765464521 # CT1 CLA - 34 64 0.05276362383309 3.35312005040070 0.02949576240751 3.26403017858667 # CT1 POT - 35 35 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CT2 CT2 - 35 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CT2 CT2A - 35 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CT2 CT3 - 35 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NC2 - 35 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CT2 NH1 - 35 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NH2 - 35 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NH3 - 35 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN1 - 35 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN2 - 35 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN2B - 35 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN2G - 35 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN3 - 35 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN3A - 35 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN3G - 35 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NN4 - 35 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NR1 - 35 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2 NR2 - 35 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CT2 O - 35 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 OC - 35 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 ON1 - 35 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 ON1C - 35 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2 ON2 - 35 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2 ON3 - 35 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2 ON5 - 35 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2 ON6 - 35 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CT2 OT - 35 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CT2 P2 - 35 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CT2 S - 35 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CT2 CLA - 35 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CT2 POT - 36 36 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 # CT2A CT2A - 36 37 0.06609084656743 3.60813980846837 0.01000000000000 3.38541512893329 # CT2A CT3 - 36 38 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NC2 - 36 39 0.10583005244258 3.43886905202171 0.04472135955000 3.07360057758417 # CT2A NH1 - 36 40 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NH2 - 36 41 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NH3 - 36 42 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN1 - 36 43 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN2 - 36 44 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN2B - 36 45 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN2G - 36 46 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN3 - 36 47 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN3A - 36 48 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN3G - 36 49 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NN4 - 36 50 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NR1 - 36 51 0.10583005244258 3.43886905202171 0.04472135955000 3.34087019302627 # CT2A NR2 - 36 52 0.08197560612768 3.30523424430066 0.03464101615138 2.93996576986312 # CT2A O - 36 53 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A OC - 36 54 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A ON1 - 36 55 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A ON1C - 36 56 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2A ON2 - 36 57 0.08197560612768 3.30523424430066 0.03464101615138 3.20723538530522 # CT2A ON3 - 36 58 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2A ON5 - 36 59 0.09229084461635 3.36759715457048 0.03900000000000 3.26959829557505 # CT2A ON6 - 36 60 0.09229084461635 3.36599353687783 0.03900000000000 3.26799467788239 # CT2A OT - 36 61 0.18099723754798 3.70613866746381 0.07648529270389 3.60813980846837 # CT2A P2 - 36 62 0.15874507866388 3.57250385974276 0.06708203932499 3.47450500074732 # CT2A S - 36 63 0.09165151389912 3.81304651364065 0.03872983346207 3.71504765464521 # CT2A CLA - 36 64 0.06979971346646 3.36202903758211 0.02949576240751 3.26403017858667 # CT2A POT - 37 37 0.07800000000000 3.63486677001258 0.01000000000000 3.38541512893329 # CT3 CT3 - 37 38 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NC2 - 37 39 0.12489995996797 3.46559601356592 0.04472135955000 3.07360057758417 # CT3 NH1 - 37 40 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NH2 - 37 41 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NH3 - 37 42 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN1 - 37 43 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN2 - 37 44 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN2B - 37 45 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN2G - 37 46 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN3 - 37 47 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN3A - 37 48 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN3G - 37 49 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NN4 - 37 50 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NR1 - 37 51 0.12489995996797 3.46559601356592 0.04472135955000 3.34087019302627 # CT3 NR2 - 37 52 0.09674709297958 3.33196120584487 0.03464101615138 2.93996576986312 # CT3 O - 37 53 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 OC - 37 54 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 ON1 - 37 55 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 ON1C - 37 56 0.10892107234140 3.39432411611469 0.03900000000000 3.26959829557505 # CT3 ON2 - 37 57 0.09674709297958 3.33196120584487 0.03464101615138 3.20723538530522 # CT3 ON3 - 37 58 0.10892107234140 3.39432411611469 0.03900000000000 3.26959829557505 # CT3 ON5 - 37 59 0.10892107234140 3.39432411611469 0.03900000000000 3.26959829557505 # CT3 ON6 - 37 60 0.10892107234140 3.39272049842204 0.03900000000000 3.26799467788239 # CT3 OT - 37 61 0.21361179742701 3.73286562900802 0.07648529270389 3.60813980846837 # CT3 P2 - 37 62 0.18734993995195 3.59923082128697 0.06708203932499 3.47450500074732 # CT3 S - 37 63 0.10816653826392 3.83977347518486 0.03872983346207 3.71504765464521 # CT3 CLA - 37 64 0.08237718130648 3.38875599912632 0.02949576240751 3.26403017858667 # CT3 POT - 38 38 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NC2 - 38 39 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NC2 NH1 - 38 40 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NH2 - 38 41 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NH3 - 38 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN1 - 38 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN2 - 38 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN2B - 38 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN2G - 38 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN3 - 38 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN3A - 38 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN3G - 38 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NN4 - 38 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NR1 - 38 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NC2 NR2 - 38 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NC2 O - 38 53 0.15491900000000 3.24019863787641 0.15491900000000 3.24019863787641 # NC2 OC - 38 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NC2 ON1 - 38 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NC2 ON1C - 38 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NC2 ON2 - 38 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NC2 ON3 - 38 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NC2 ON5 - 38 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NC2 ON6 - 38 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NC2 OT - 38 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NC2 P2 - 38 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NC2 S - 38 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NC2 CLA - 38 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NC2 POT - 39 39 0.20000000000000 3.29632525711926 0.20000000000000 2.76178602623505 # NH1 NH1 - 39 40 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NH2 - 39 41 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NH3 - 39 42 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN1 - 39 43 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN2 - 39 44 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN2B - 39 45 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN2G - 39 46 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN3 - 39 47 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN3A - 39 48 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN3G - 39 49 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NN4 - 39 50 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NR1 - 39 51 0.20000000000000 3.29632525711926 0.20000000000000 3.02905564167715 # NH1 NR2 - 39 52 0.15491933384830 3.16269044939820 0.15491933384830 2.62815121851400 # NH1 O - 39 53 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 OC - 39 54 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 ON1 - 39 55 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 ON1C - 39 56 0.17441330224498 3.22505335966803 0.17441330224498 2.95778374422593 # NH1 ON2 - 39 57 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH1 ON3 - 39 58 0.17441330224498 3.22505335966803 0.17441330224498 2.95778374422593 # NH1 ON5 - 39 59 0.17441330224498 3.22505335966803 0.17441330224498 2.95778374422593 # NH1 ON6 - 39 60 0.17441330224498 3.22344974197538 0.17441330224498 2.95618012653327 # NH1 OT - 39 61 0.34205262752974 3.56359487256136 0.34205262752974 3.29632525711926 # NH1 P2 - 39 62 0.30000000000000 3.42996006484031 0.30000000000000 3.16269044939820 # NH1 S - 39 63 0.17320508075689 3.67050271873820 0.17320508075689 3.40323310329610 # NH1 CLA - 39 64 0.13190905958273 3.21948524267965 0.13190905958273 2.95221562723755 # NH1 POT - 40 40 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NH2 - 40 41 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NH3 - 40 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN1 - 40 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN2 - 40 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN2B - 40 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN2G - 40 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN3 - 40 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN3A - 40 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN3G - 40 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NN4 - 40 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NR1 - 40 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH2 NR2 - 40 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH2 O - 40 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 OC - 40 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 ON1 - 40 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 ON1C - 40 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH2 ON2 - 40 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH2 ON3 - 40 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH2 ON5 - 40 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH2 ON6 - 40 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NH2 OT - 40 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NH2 P2 - 40 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NH2 S - 40 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NH2 CLA - 40 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NH2 POT - 41 41 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NH3 - 41 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN1 - 41 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN2 - 41 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN2B - 41 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN2G - 41 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN3 - 41 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN3A - 41 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN3G - 41 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NN4 - 41 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NR1 - 41 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NH3 NR2 - 41 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NH3 O - 41 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 OC - 41 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 ON1 - 41 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 ON1C - 41 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH3 ON2 - 41 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NH3 ON3 - 41 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH3 ON5 - 41 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NH3 ON6 - 41 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NH3 OT - 41 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NH3 P2 - 41 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NH3 S - 41 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NH3 CLA - 41 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NH3 POT - 42 42 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN1 - 42 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN2 - 42 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN2B - 42 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN2G - 42 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN3 - 42 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN3A - 42 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN3G - 42 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NN4 - 42 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NR1 - 42 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN1 NR2 - 42 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN1 O - 42 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 OC - 42 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 ON1 - 42 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 ON1C - 42 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN1 ON2 - 42 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN1 ON3 - 42 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN1 ON5 - 42 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN1 ON6 - 42 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN1 OT - 42 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN1 P2 - 42 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN1 S - 42 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN1 CLA - 42 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN1 POT - 43 43 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN2 - 43 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN2B - 43 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN2G - 43 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN3 - 43 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN3A - 43 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN3G - 43 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NN4 - 43 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NR1 - 43 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2 NR2 - 43 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN2 O - 43 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 OC - 43 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 ON1 - 43 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 ON1C - 43 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2 ON2 - 43 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2 ON3 - 43 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2 ON5 - 43 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2 ON6 - 43 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN2 OT - 43 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN2 P2 - 43 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN2 S - 43 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN2 CLA - 43 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN2 POT - 44 44 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN2B - 44 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN2G - 44 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN3 - 44 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN3A - 44 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN3G - 44 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NN4 - 44 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NR1 - 44 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2B NR2 - 44 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN2B O - 44 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B OC - 44 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B ON1 - 44 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B ON1C - 44 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2B ON2 - 44 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2B ON3 - 44 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2B ON5 - 44 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2B ON6 - 44 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN2B OT - 44 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN2B P2 - 44 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN2B S - 44 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN2B CLA - 44 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN2B POT - 45 45 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN2G - 45 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN3 - 45 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN3A - 45 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN3G - 45 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NN4 - 45 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NR1 - 45 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN2G NR2 - 45 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN2G O - 45 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G OC - 45 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G ON1 - 45 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G ON1C - 45 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2G ON2 - 45 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN2G ON3 - 45 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2G ON5 - 45 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN2G ON6 - 45 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN2G OT - 45 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN2G P2 - 45 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN2G S - 45 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN2G CLA - 45 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN2G POT - 46 46 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN3 - 46 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN3A - 46 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN3G - 46 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NN4 - 46 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NR1 - 46 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3 NR2 - 46 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN3 O - 46 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 OC - 46 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 ON1 - 46 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 ON1C - 46 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3 ON2 - 46 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3 ON3 - 46 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3 ON5 - 46 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3 ON6 - 46 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN3 OT - 46 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN3 P2 - 46 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN3 S - 46 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN3 CLA - 46 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN3 POT - 47 47 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NN3A - 47 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NN3G - 47 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NN4 - 47 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NR1 - 47 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3A NR2 - 47 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN3A O - 47 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A OC - 47 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A ON1 - 47 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A ON1C - 47 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3A ON2 - 47 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3A ON3 - 47 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3A ON5 - 47 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3A ON6 - 47 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN3A OT - 47 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN3A P2 - 47 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN3A S - 47 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN3A CLA - 47 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN3A POT - 48 48 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NN3G - 48 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NN4 - 48 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NR1 - 48 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN3G NR2 - 48 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN3G O - 48 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G OC - 48 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G ON1 - 48 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G ON1C - 48 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3G ON2 - 48 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN3G ON3 - 48 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3G ON5 - 48 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN3G ON6 - 48 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN3G OT - 48 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN3G P2 - 48 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN3G S - 48 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN3G CLA - 48 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN3G POT - 49 49 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN4 NN4 - 49 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN4 NR1 - 49 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NN4 NR2 - 49 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NN4 O - 49 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 OC - 49 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 ON1 - 49 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 ON1C - 49 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN4 ON2 - 49 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NN4 ON3 - 49 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN4 ON5 - 49 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NN4 ON6 - 49 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NN4 OT - 49 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NN4 P2 - 49 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NN4 S - 49 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NN4 CLA - 49 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NN4 POT - 50 50 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NR1 NR1 - 50 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NR1 NR2 - 50 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NR1 O - 50 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 OC - 50 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 ON1 - 50 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 ON1C - 50 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR1 ON2 - 50 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR1 ON3 - 50 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR1 ON5 - 50 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR1 ON6 - 50 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NR1 OT - 50 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NR1 P2 - 50 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NR1 S - 50 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NR1 CLA - 50 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NR1 POT - 51 51 0.20000000000000 3.29632525711926 0.20000000000000 3.29632525711926 # NR2 NR2 - 51 52 0.15491933384830 3.16269044939820 0.15491933384830 2.89542083395610 # NR2 O - 51 53 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 OC - 51 54 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 ON1 - 51 55 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 ON1C - 51 56 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR2 ON2 - 51 57 0.15491933384830 3.16269044939820 0.15491933384830 3.16269044939820 # NR2 ON3 - 51 58 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR2 ON5 - 51 59 0.17441330224498 3.22505335966803 0.17441330224498 3.22505335966803 # NR2 ON6 - 51 60 0.17441330224498 3.22344974197538 0.17441330224498 3.22344974197538 # NR2 OT - 51 61 0.34205262752974 3.56359487256136 0.34205262752974 3.56359487256136 # NR2 P2 - 51 62 0.30000000000000 3.42996006484031 0.30000000000000 3.42996006484031 # NR2 S - 51 63 0.17320508075689 3.67050271873820 0.17320508075689 3.67050271873820 # NR2 CLA - 51 64 0.13190905958273 3.21948524267965 0.13190905958273 3.21948524267965 # NR2 POT - 52 52 0.12000000000000 3.02905564167715 0.12000000000000 2.49451641079295 # O O - 52 53 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O OC - 52 54 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O ON1 - 52 55 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O ON1C - 52 56 0.13509996299037 3.09141855194698 0.13509996299037 2.82414893650488 # O ON2 - 52 57 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 # O ON3 - 52 58 0.13509996299037 3.09141855194698 0.13509996299037 2.82414893650488 # O ON5 - 52 59 0.13509996299037 3.09141855194698 0.13509996299037 2.82414893650488 # O ON6 - 52 60 0.13509996299037 3.08981493425432 0.13509996299037 2.82254531881222 # O OT - 52 61 0.26495282598984 3.42996006484031 0.26495282598984 3.16269044939820 # O P2 - 52 62 0.23237900077244 3.29632525711926 0.23237900077244 3.02905564167715 # O S - 52 63 0.13416407864999 3.53686791101715 0.13416407864999 3.26959829557505 # O CLA - 52 64 0.10217631819556 3.08585043495860 0.10217631819556 2.81858081951650 # O POT - 53 53 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC OC - 53 54 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC ON1 - 53 55 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC ON1C - 53 56 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # OC ON2 - 53 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # OC ON3 - 53 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # OC ON5 - 53 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # OC ON6 - 53 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # OC OT - 53 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # OC P2 - 53 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # OC S - 53 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # OC CLA - 53 64 0.10220000000000 3.13952708272656 0.10220000000000 3.13952708272656 # OC POT - 54 54 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1 ON1 - 54 55 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1 ON1C - 54 56 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1 ON2 - 54 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1 ON3 - 54 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1 ON5 - 54 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1 ON6 - 54 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # ON1 OT - 54 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # ON1 P2 - 54 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # ON1 S - 54 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # ON1 CLA - 54 64 0.10217631819556 3.08585043495860 0.10217631819556 3.08585043495860 # ON1 POT - 55 55 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1C ON1C - 55 56 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1C ON2 - 55 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON1C ON3 - 55 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1C ON5 - 55 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON1C ON6 - 55 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # ON1C OT - 55 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # ON1C P2 - 55 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # ON1C S - 55 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # ON1C CLA - 55 64 0.10217631819556 3.08585043495860 0.10217631819556 3.08585043495860 # ON1C POT - 56 56 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON2 ON2 - 56 57 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON2 ON3 - 56 58 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON2 ON5 - 56 59 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON2 ON6 - 56 60 0.15210000000000 3.15217784452415 0.15210000000000 3.15217784452415 # ON2 OT - 56 61 0.29829264154518 3.49232297511013 0.29829264154518 3.49232297511013 # ON2 P2 - 56 62 0.26161995336748 3.35868816738908 0.26161995336748 3.35868816738908 # ON2 S - 56 63 0.15104635050209 3.59923082128697 0.15104635050209 3.59923082128697 # ON2 CLA - 56 64 0.11503347338927 3.14821334522842 0.11503347338927 3.14821334522842 # ON2 POT - 57 57 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 # ON3 ON3 - 57 58 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON3 ON5 - 57 59 0.13509996299037 3.09141855194698 0.13509996299037 3.09141855194698 # ON3 ON6 - 57 60 0.13509996299037 3.08981493425432 0.13509996299037 3.08981493425432 # ON3 OT - 57 61 0.26495282598984 3.42996006484031 0.26495282598984 3.42996006484031 # ON3 P2 - 57 62 0.23237900077244 3.29632525711926 0.23237900077244 3.29632525711926 # ON3 S - 57 63 0.13416407864999 3.53686791101715 0.13416407864999 3.53686791101715 # ON3 CLA - 57 64 0.10217631819556 3.08585043495860 0.10217631819556 3.08585043495860 # ON3 POT - 58 58 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON5 ON5 - 58 59 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON5 ON6 - 58 60 0.15210000000000 3.15217784452415 0.15210000000000 3.15217784452415 # ON5 OT - 58 61 0.29829264154518 3.49232297511013 0.29829264154518 3.49232297511013 # ON5 P2 - 58 62 0.26161995336748 3.35868816738908 0.26161995336748 3.35868816738908 # ON5 S - 58 63 0.15104635050209 3.59923082128697 0.15104635050209 3.59923082128697 # ON5 CLA - 58 64 0.11503347338927 3.14821334522842 0.11503347338927 3.14821334522842 # ON5 POT - 59 59 0.15210000000000 3.15378146221680 0.15210000000000 3.15378146221680 # ON6 ON6 - 59 60 0.15210000000000 3.15217784452415 0.15210000000000 3.15217784452415 # ON6 OT - 59 61 0.29829264154518 3.49232297511013 0.29829264154518 3.49232297511013 # ON6 P2 - 59 62 0.26161995336748 3.35868816738908 0.26161995336748 3.35868816738908 # ON6 S - 59 63 0.15104635050209 3.59923082128697 0.15104635050209 3.59923082128697 # ON6 CLA - 59 64 0.11503347338927 3.14821334522842 0.11503347338927 3.14821334522842 # ON6 POT - 60 60 0.15210000000000 3.15057422683150 0.15210000000000 3.15057422683150 # OT OT - 60 61 0.29829264154518 3.49071935741748 0.29829264154518 3.49071935741748 # OT P2 - 60 62 0.26161995336748 3.35708454969643 0.26161995336748 3.35708454969643 # OT S - 60 63 0.15104635050209 3.59762720359432 0.15104635050209 3.59762720359432 # OT CLA - 60 64 0.11503347338927 3.14660972753577 0.11503347338927 3.14660972753577 # OT POT - 61 61 0.58500000000000 3.83086448800346 0.58500000000000 3.83086448800346 # P2 P2 - 61 62 0.51307894129461 3.69722968028241 0.51307894129461 3.69722968028241 # P2 S - 61 63 0.29622626487197 3.93777233418030 0.29622626487197 3.93777233418030 # P2 CLA - 61 64 0.22559920212625 3.48675485812175 0.22559920212625 3.48675485812175 # P2 POT - 62 62 0.45000000000000 3.56359487256136 0.45000000000000 3.56359487256136 # S S - 62 63 0.25980762113533 3.80413752645925 0.25980762113533 3.80413752645925 # S CLA - 62 64 0.19786358937409 3.35312005040070 0.19786358937409 3.35312005040070 # S POT - 63 63 0.15000000000000 4.04468018035714 0.15000000000000 4.04468018035714 # CLA CLA - 63 64 0.11420000000000 3.63575766873072 0.11420000000000 3.63575766873072 # CLA POT - 64 64 0.08700000000000 3.14264522824005 0.08700000000000 3.14264522824005 # POT POT - -Atoms - - 1 1 41 -0.300 5.6246502864 -8.2845474802 -0.3848277451 # PROA-1-VAL-N-NH3 - 2 1 7 0.330 5.0522307840 -9.1205426324 -0.1373708975 # PROA-1-VAL-HT1-HC - 3 1 7 0.330 6.6160805581 -8.5921288879 -0.3440103477 # PROA-1-VAL-HT2-HC - 4 1 7 0.330 5.3918075739 -8.0578230046 -1.3778137934 # PROA-1-VAL-HT3-HC - 5 1 34 0.210 5.4114322565 -7.1226407265 0.4961857436 # PROA-1-VAL-CA-CT1 - 6 1 5 0.100 5.6101897355 -7.4518051265 1.5015088342 # PROA-1-VAL-HA-HB1 - 7 1 34 -0.090 6.3839028294 -5.9919227694 0.1169775074 # PROA-1-VAL-CB-CT1 - 8 1 2 0.090 7.4134263346 -6.4352812698 0.0822701479 # PROA-1-VAL-HB-HA1 - 9 1 37 -0.270 6.0772108030 -5.4199193292 -1.2582363179 # PROA-1-VAL-CG1-CT3 - 10 1 4 0.090 5.1511419834 -4.8029326976 -1.2514291414 # PROA-1-VAL-HG11-HA3 - 11 1 4 0.090 5.9501328998 -6.2163676825 -2.0194702756 # PROA-1-VAL-HG12-HA3 - 12 1 4 0.090 6.9169204560 -4.7714953511 -1.5593046156 # PROA-1-VAL-HG13-HA3 - 13 1 37 -0.270 6.4352556251 -4.8858841562 1.1653798521 # PROA-1-VAL-CG2-CT3 - 14 1 4 0.090 6.5377220557 -5.3112374679 2.1871572785 # PROA-1-VAL-HG21-HA3 - 15 1 4 0.090 5.5311341111 -4.2420821665 1.1207096690 # PROA-1-VAL-HG22-HA3 - 16 1 4 0.090 7.3250858403 -4.2401184137 0.9964475716 # PROA-1-VAL-HG23-HA3 - 17 1 19 0.510 3.9453579771 -6.7126811270 0.4612381549 # PROA-1-VAL-C-C - 18 1 52 -0.510 3.1732257686 -7.1942356642 -0.3714869380 # PROA-1-VAL-O-O - 19 2 39 -0.470 3.5227891979 -5.9836626944 1.4937936023 # PROA-2-LYS-N-NH1 - 20 2 1 0.310 4.1549376740 -5.5375807443 2.1208306469 # PROA-2-LYS-HN-H - 21 2 34 0.070 2.1024492702 -5.8370971363 1.7918053924 # PROA-2-LYS-CA-CT1 - 22 2 5 0.090 1.5010410532 -6.3903389822 1.0837075507 # PROA-2-LYS-HA-HB1 - 23 2 35 -0.180 1.7599006114 -6.3317488872 3.1965530786 # PROA-2-LYS-CB-CT2 - 24 2 3 0.090 1.8150908092 -7.4397869531 3.1458883326 # PROA-2-LYS-HB1-HA2 - 25 2 3 0.090 0.6958347652 -6.0882365642 3.4363613319 # PROA-2-LYS-HB2-HA2 - 26 2 35 -0.180 2.6621428917 -5.7719384255 4.2947539321 # PROA-2-LYS-CG-CT2 - 27 2 3 0.090 2.5109407468 -4.6701469204 4.3267423374 # PROA-2-LYS-HG1-HA2 - 28 2 3 0.090 3.7372631332 -5.9345435423 4.0640257190 # PROA-2-LYS-HG2-HA2 - 29 2 35 -0.180 2.3487351601 -6.3343025280 5.6687958565 # PROA-2-LYS-CD-CT2 - 30 2 3 0.090 1.3588824018 -5.9393695353 5.9946530422 # PROA-2-LYS-HD1-HA2 - 31 2 3 0.090 3.0983854924 -5.9713647616 6.4032174631 # PROA-2-LYS-HD2-HA2 - 32 2 35 0.210 2.3297906231 -7.8068959264 5.7453189735 # PROA-2-LYS-CE-CT2 - 33 2 3 0.050 1.3742470343 -8.2153675003 5.3362057521 # PROA-2-LYS-HE1-HA2 - 34 2 3 0.050 2.4156354051 -8.1484584520 6.8031462111 # PROA-2-LYS-HE2-HA2 - 35 2 41 -0.300 3.4288407227 -8.4140819286 4.9845279133 # PROA-2-LYS-NZ-NH3 - 36 2 7 0.330 4.3524327224 -8.0014745674 5.2509949171 # PROA-2-LYS-HZ1-HC - 37 2 7 0.330 3.3174261365 -8.2234574486 3.9731983529 # PROA-2-LYS-HZ2-HC - 38 2 7 0.330 3.4755247394 -9.4444384485 5.1362745649 # PROA-2-LYS-HZ3-HC - 39 2 19 0.510 1.6759155247 -4.3777175201 1.6577714431 # PROA-2-LYS-C-C - 40 2 52 -0.510 2.2882144917 -3.4866881063 2.2520984228 # PROA-2-LYS-O-O - 41 3 39 -0.470 0.4682752428 -4.1871049210 1.1371009268 # PROA-3-CYS-N-NH1 - 42 3 1 0.310 -0.0938861143 -4.9591992571 0.8331048861 # PROA-3-CYS-HN-H - 43 3 34 0.070 -0.2304443402 -2.9046454522 1.2505101654 # PROA-3-CYS-CA-CT1 - 44 3 5 0.090 0.4138676986 -2.1452275178 0.8283605967 # PROA-3-CYS-HA-HB1 - 45 3 35 -0.110 -1.5355169660 -2.9549691970 0.4638666871 # PROA-3-CYS-CB-CT2 - 46 3 3 0.090 -2.2165934633 -3.6723345158 0.9773164204 # PROA-3-CYS-HB1-HA2 - 47 3 3 0.090 -1.3701621907 -3.4239267858 -0.5253030161 # PROA-3-CYS-HB2-HA2 - 48 3 62 -0.230 -2.3924402413 -1.3751530699 0.2678577468 # PROA-3-CYS-SG-S - 49 3 17 0.160 -3.3278010241 -1.8559848435 -0.5390671580 # PROA-3-CYS-HG1-HS - 50 3 19 0.510 -0.4700358727 -2.5750777803 2.7237280880 # PROA-3-CYS-C-C - 51 3 52 -0.510 -1.1052702841 -3.3652757590 3.4351529940 # PROA-3-CYS-O-O - 52 4 39 -0.470 -0.4606080366 -1.2600336023 3.0035779154 # PROA-4-PHE-N-NH1 - 53 4 1 0.310 -0.0607124302 -0.6194840453 2.3536292015 # PROA-4-PHE-HN-H - 54 4 34 0.070 -0.5800364588 -0.8162071300 4.3882760466 # PROA-4-PHE-CA-CT1 - 55 4 5 0.090 -0.8952745421 -1.6385398537 5.0153556503 # PROA-4-PHE-HA-HB1 - 56 4 35 -0.180 0.7224195584 -0.1941527935 4.9519166465 # PROA-4-PHE-CB-CT2 - 57 4 3 0.090 0.5189442397 0.4612576283 5.8291770238 # PROA-4-PHE-HB1-HA2 - 58 4 3 0.090 1.2326095188 0.4173333304 4.1812334506 # PROA-4-PHE-HB2-HA2 - 59 4 20 0.000 1.6812007091 -1.2337910676 5.4558977612 # PROA-4-PHE-CG-CA - 60 4 20 -0.115 1.2019218820 -2.1468400748 6.4000875282 # PROA-4-PHE-CD1-CA - 61 4 14 0.115 0.1963558786 -2.0441271861 6.7849844374 # PROA-4-PHE-HD1-HP - 62 4 20 -0.115 1.9812719686 -3.2151997199 6.8155837513 # PROA-4-PHE-CE1-CA - 63 4 14 0.115 1.6056603111 -3.9141326346 7.5480785493 # PROA-4-PHE-HE1-HP - 64 4 20 -0.115 3.2900717267 -3.3353235159 6.3417151336 # PROA-4-PHE-CZ-CA - 65 4 14 0.115 3.9353259487 -4.0907877459 6.7462411412 # PROA-4-PHE-HZ-HP - 66 4 20 -0.115 3.0045053439 -1.3296044403 5.0245804287 # PROA-4-PHE-CD2-CA - 67 4 14 0.115 3.4128926211 -0.4866003849 4.5118046358 # PROA-4-PHE-HD2-HP - 68 4 20 -0.115 3.8231995136 -2.3745789524 5.4649599530 # PROA-4-PHE-CE2-CA - 69 4 14 0.115 4.8602869974 -2.4153351761 5.1714511119 # PROA-4-PHE-HE2-HP - 70 4 19 0.510 -1.7237825141 0.1750874202 4.5547364792 # PROA-4-PHE-C-C - 71 4 52 -0.510 -2.3473242160 0.2107361731 5.6322070879 # PROA-4-PHE-O-O - 72 5 39 -0.470 -2.2545284611 0.6444467412 3.4281449084 # PROA-5-ASN-N-NH1 - 73 5 1 0.310 -1.7745899746 0.5192002427 2.5678047738 # PROA-5-ASN-HN-H - 74 5 34 0.070 -3.5616152336 1.2916302540 3.3945343436 # PROA-5-ASN-CA-CT1 - 75 5 5 0.090 -3.5438630802 2.1201268578 4.0917331411 # PROA-5-ASN-HA-HB1 - 76 5 35 -0.180 -3.8585975262 1.8467097541 1.9961623379 # PROA-5-ASN-CB-CT2 - 77 5 3 0.090 -3.8299490113 1.0491465191 1.2352992204 # PROA-5-ASN-HB1-HA2 - 78 5 3 0.090 -3.0786178282 2.6093085090 1.7800687665 # PROA-5-ASN-HB2-HA2 - 79 5 21 0.550 -5.1649731814 2.6126202051 1.9237135387 # PROA-5-ASN-CG-CC - 80 5 52 -0.550 -5.1680568660 3.8472597863 1.7840260464 # PROA-5-ASN-OD1-O - 81 5 40 -0.620 -6.2680795258 1.9196187677 2.2188768843 # PROA-5-ASN-ND2-NH2 - 82 5 1 0.320 -7.1082972255 2.4498506831 2.2957678226 # PROA-5-ASN-HD21-H - 83 5 1 0.300 -6.2318335226 0.9374531121 2.3679550576 # PROA-5-ASN-HD22-H - 84 5 19 0.510 -4.6388066931 0.3349102219 3.9022698454 # PROA-5-ASN-C-C - 85 5 52 -0.510 -5.3207126939 0.6210992419 4.8847921356 # PROA-5-ASN-O-O - 86 6 39 -0.470 -4.5476065413 -0.9149805822 3.4275609767 # PROA-6-CYS-N-NH1 - 87 6 1 0.310 -3.8486799127 -1.1589514573 2.7646835687 # PROA-6-CYS-HN-H - 88 6 34 0.070 -5.5272478421 -1.9178605083 3.8066332330 # PROA-6-CYS-CA-CT1 - 89 6 5 0.090 -6.2769826171 -1.4715439959 4.4478575628 # PROA-6-CYS-HA-HB1 - 90 6 35 -0.110 -6.2976533918 -2.4682329658 2.6214381237 # PROA-6-CYS-CB-CT2 - 91 6 3 0.090 -6.8364541050 -1.6190971314 2.1444076321 # PROA-6-CYS-HB1-HA2 - 92 6 3 0.090 -7.0944713244 -3.1491307751 2.9939222085 # PROA-6-CYS-HB2-HA2 - 93 6 62 -0.230 -5.3213909789 -3.3334303557 1.3738788354 # PROA-6-CYS-SG-S - 94 6 17 0.160 -5.3348463993 -2.3858057777 0.4429874073 # PROA-6-CYS-HG1-HS - 95 6 19 0.510 -4.9127660271 -3.0026604308 4.6746437325 # PROA-6-CYS-C-C - 96 6 52 -0.510 -5.5352096300 -3.4822812078 5.6277113437 # PROA-6-CYS-O-O - 97 7 39 -0.470 -3.7988257330 -3.5577498708 4.1943971969 # PROA-7-GLY-N-NH1 - 98 7 1 0.310 -3.3076377666 -3.1759051659 3.4170603430 # PROA-7-GLY-HN-H - 99 7 35 -0.020 -3.1215247377 -4.6302796824 4.9089111330 # PROA-7-GLY-CA-CT2 - 100 7 6 0.090 -3.6572212677 -4.8915852893 5.8101372037 # PROA-7-GLY-HA1-HB2 - 101 7 6 0.090 -2.1137183653 -4.3528430495 5.1577498457 # PROA-7-GLY-HA2-HB2 - 102 7 19 0.510 -3.0937123725 -5.9046621114 4.0780869054 # PROA-7-GLY-C-C - 103 7 52 -0.510 -2.8582793109 -6.9968165930 4.5920974712 # PROA-7-GLY-O-O - 104 8 39 -0.470 -3.5277234533 -5.7757392614 2.8236267503 # PROA-8-LYS-N-NH1 - 105 8 1 0.310 -3.8542982649 -4.9010899921 2.4848344913 # PROA-8-LYS-HN-H - 106 8 34 0.070 -3.5191530887 -6.9074324257 1.9052438614 # PROA-8-LYS-CA-CT1 - 107 8 5 0.090 -3.6043661330 -7.8341166900 2.4589089840 # PROA-8-LYS-HA-HB1 - 108 8 35 -0.180 -4.6703094435 -6.8321447723 0.8996128077 # PROA-8-LYS-CB-CT2 - 109 8 3 0.090 -4.5076487697 -7.6012959989 0.1096709187 # PROA-8-LYS-HB1-HA2 - 110 8 3 0.090 -4.6599179111 -5.8572780000 0.3657141423 # PROA-8-LYS-HB2-HA2 - 111 8 35 -0.180 -6.0482122858 -7.0764924138 1.5147412391 # PROA-8-LYS-CG-CT2 - 112 8 3 0.090 -6.5591566295 -6.0954615293 1.6639752113 # PROA-8-LYS-HG1-HA2 - 113 8 3 0.090 -5.9064388218 -7.5003461830 2.5373486913 # PROA-8-LYS-HG2-HA2 - 114 8 35 -0.180 -6.9180841328 -7.9978822463 0.6833858720 # PROA-8-LYS-CD-CT2 - 115 8 3 0.090 -6.3602438238 -8.3096648234 -0.2340903514 # PROA-8-LYS-HD1-HA2 - 116 8 3 0.090 -7.7782747994 -7.4109849771 0.2760803363 # PROA-8-LYS-HD2-HA2 - 117 8 35 0.210 -7.3490529989 -9.2291735359 1.3710351988 # PROA-8-LYS-CE-CT2 - 118 8 3 0.050 -6.6592286213 -9.5129608456 2.1990902039 # PROA-8-LYS-HE1-HA2 - 119 8 3 0.050 -7.3737180379 -10.0862942661 0.6531687805 # PROA-8-LYS-HE2-HA2 - 120 8 41 -0.300 -8.7062316157 -9.1081641435 1.9193598556 # PROA-8-LYS-NZ-NH3 - 121 8 7 0.330 -9.4111476816 -9.0688774261 1.1583347807 # PROA-8-LYS-HZ1-HC - 122 8 7 0.330 -8.7830030822 -8.2657070247 2.5196117305 # PROA-8-LYS-HZ2-HC - 123 8 7 0.330 -8.9096222752 -9.9612139075 2.5134695317 # PROA-8-LYS-HZ3-HC - 124 8 19 0.510 -2.1984214145 -6.9659022133 1.1457926591 # PROA-8-LYS-C-C - 125 8 52 -0.510 -1.3092953960 -6.1396299091 1.3615865486 # PROA-8-LYS-O-O - 126 9 39 -0.470 -1.9923296751 -8.0801697452 0.4501375274 # PROA-9-GLU-N-NH1 - 127 9 1 0.310 -2.6893705762 -8.7762876722 0.3190058364 # PROA-9-GLU-HN-H - 128 9 34 0.070 -0.7139374718 -8.3580475839 -0.1849453658 # PROA-9-GLU-CA-CT1 - 129 9 5 0.090 0.0876746412 -7.8955591476 0.3724962448 # PROA-9-GLU-HA-HB1 - 130 9 36 -0.180 -0.5144165268 -9.8796222807 -0.1762946705 # PROA-9-GLU-CB-CT2A - 131 9 3 0.090 -0.6008465089 -10.1626628218 0.9074068777 # PROA-9-GLU-HB1-HA2 - 132 9 3 0.090 0.5749211972 -10.0340814751 -0.4084791887 # PROA-9-GLU-HB2-HA2 - 133 9 35 -0.280 -1.2903833596 -10.7980794785 -0.9301758615 # PROA-9-GLU-CG-CT2 - 134 9 3 0.090 -2.2017616918 -10.3120495902 -1.3538511323 # PROA-9-GLU-HG1-HA2 - 135 9 3 0.090 -1.6813570013 -11.6009131465 -0.2529596791 # PROA-9-GLU-HG2-HA2 - 136 9 21 0.620 -0.6128901938 -11.4886858042 -2.0764637456 # PROA-9-GLU-CD-CC - 137 9 53 -0.760 -0.4165593351 -10.9730027451 -3.1643328446 # PROA-9-GLU-OE1-OC - 138 9 53 -0.760 -0.3789375117 -12.6922954523 -1.8315638528 # PROA-9-GLU-OE2-OC - 139 9 19 0.510 -0.6964792418 -7.8090211413 -1.6096331125 # PROA-9-GLU-C-C - 140 9 52 -0.510 -1.5901946730 -8.1020398954 -2.4064447201 # PROA-9-GLU-O-O - 141 10 39 -0.470 0.4355664891 -7.2161926786 -1.9815159932 # PROA-10-GLY-N-NH1 - 142 10 1 0.310 1.1964431822 -7.0781278715 -1.3484573441 # PROA-10-GLY-HN-H - 143 10 35 -0.020 0.7293582521 -6.9501926042 -3.3844815524 # PROA-10-GLY-CA-CT2 - 144 10 6 0.090 -0.0425950716 -7.3230821243 -4.0448943201 # PROA-10-GLY-HA1-HB2 - 145 10 6 0.090 1.6962205162 -7.3826417928 -3.6001798980 # PROA-10-GLY-HA2-HB2 - 146 10 19 0.510 0.8606943725 -5.4472286903 -3.6259008906 # PROA-10-GLY-C-C - 147 10 52 -0.510 1.8475707821 -4.9969081485 -4.2181275041 # PROA-10-GLY-O-O - 148 11 39 -0.470 -0.2503813658 -4.7355342475 -3.4432407583 # PROA-11-HSD-N-NH1 - 149 11 1 0.310 -1.0283459686 -5.1410109814 -2.9760381243 # PROA-11-HSD-HN-H - 150 11 34 0.070 -0.4166261924 -3.4159469540 -4.0496705006 # PROA-11-HSD-CA-CT1 - 151 11 5 0.090 0.3212563549 -3.2906555117 -4.8332629772 # PROA-11-HSD-HA-HB1 - 152 11 35 -0.090 -1.8048307270 -3.2002144384 -4.6949345176 # PROA-11-HSD-CB-CT2 - 153 11 3 0.090 -1.9768117833 -4.0179564569 -5.4315356767 # PROA-11-HSD-HB1-HA2 - 154 11 3 0.090 -1.8271845012 -2.2518532208 -5.2671547229 # PROA-11-HSD-HB2-HA2 - 155 11 50 -0.360 -3.6378302582 -4.3213260725 -3.3400487576 # PROA-11-HSD-ND1-NR1 - 156 11 1 0.320 -3.5965811105 -5.2063626913 -3.8167395956 # PROA-11-HSD-HD1-H - 157 11 32 -0.050 -2.9273253515 -3.2042179592 -3.6999240705 # PROA-11-HSD-CG-CPH1 - 158 11 33 0.250 -4.3849137667 -4.0417149837 -2.2806003774 # PROA-11-HSD-CE1-CPH2 - 159 11 15 0.130 -5.0423701826 -4.7519750194 -1.7739875891 # PROA-11-HSD-HE1-HR1 - 160 11 51 -0.700 -4.1551830483 -2.7979981934 -1.9131261025 # PROA-11-HSD-NE2-NR2 - 161 11 32 0.220 -3.3128302484 -2.2261442713 -2.8368169882 # PROA-11-HSD-CD2-CPH1 - 162 11 16 0.100 -3.0108323869 -1.1945052153 -2.7587045476 # PROA-11-HSD-HD2-HR3 - 163 11 19 0.510 -0.1484978199 -2.3195987093 -3.0250682839 # PROA-11-HSD-C-C - 164 11 52 -0.510 0.2474973469 -2.5958487497 -1.8913329783 # PROA-11-HSD-O-O - 165 12 39 -0.470 -0.1167578650 -1.0836661502 -3.5134772156 # PROA-12-ILE-N-NH1 - 166 12 1 0.310 -0.3489152761 -0.8823053907 -4.4613685369 # PROA-12-ILE-HN-H - 167 12 34 0.070 0.3394045075 0.0489687691 -2.7133465830 # PROA-12-ILE-CA-CT1 - 168 12 5 0.090 1.0396377540 -0.3129391571 -1.9939728264 # PROA-12-ILE-HA-HB1 - 169 12 34 -0.090 0.9975828566 1.1302435849 -3.6515331495 # PROA-12-ILE-CB-CT1 - 170 12 2 0.090 1.8294866057 0.7398756449 -4.2631821447 # PROA-12-ILE-HB-HA1 - 171 12 37 -0.270 0.0281053225 1.6483705816 -4.7384976045 # PROA-12-ILE-CG2-CT3 - 172 12 4 0.090 -0.9612722976 1.7981463917 -4.3298430807 # PROA-12-ILE-HG21-HA3 - 173 12 4 0.090 -0.0240134354 0.9102361600 -5.5683963122 # PROA-12-ILE-HG22-HA3 - 174 12 4 0.090 0.4096397686 2.5977046269 -5.1747678777 # PROA-12-ILE-HG23-HA3 - 175 12 35 -0.180 1.5768169700 2.2792479701 -2.7916414327 # PROA-12-ILE-CG1-CT2 - 176 12 3 0.090 1.4498210976 2.2025899132 -1.7060258587 # PROA-12-ILE-HG11-HA2 - 177 12 3 0.090 1.1126194925 3.2140982408 -3.1495943163 # PROA-12-ILE-HG12-HA2 - 178 12 37 -0.270 3.1017345530 2.4981463378 -2.9477883825 # PROA-12-ILE-CD-CT3 - 179 12 4 0.090 3.3156389874 2.9276279264 -3.9528679772 # PROA-12-ILE-HD1-HA3 - 180 12 4 0.090 3.6733318860 1.5570924092 -2.8759054674 # PROA-12-ILE-HD2-HA3 - 181 12 4 0.090 3.4810562912 3.2231290702 -2.1936322961 # PROA-12-ILE-HD3-HA3 - 182 12 19 0.510 -0.8311459844 0.6217608210 -1.9168518806 # PROA-12-ILE-C-C - 183 12 52 -0.510 -1.9059201328 0.8651234668 -2.4910949935 # PROA-12-ILE-O-O - 184 13 39 -0.470 -0.4777700094 1.2776464840 -0.8272145935 # PROA-13-ALA-N-NH1 - 185 13 1 0.310 0.4203518683 1.1524156164 -0.4171254525 # PROA-13-ALA-HN-H - 186 13 34 0.070 -1.3061518726 2.2989809585 -0.1911702713 # PROA-13-ALA-CA-CT1 - 187 13 5 0.090 -2.1381672190 1.7773811341 0.2292626663 # PROA-13-ALA-HA-HB1 - 188 13 37 -0.270 -0.3960406998 2.9704180634 0.8460258853 # PROA-13-ALA-CB-CT3 - 189 13 4 0.090 0.3759931018 3.6228079925 0.3822502628 # PROA-13-ALA-HB1-HA3 - 190 13 4 0.090 0.1517562049 2.1601966955 1.3664164838 # PROA-13-ALA-HB2-HA3 - 191 13 4 0.090 -1.0195820665 3.5925506153 1.5195019615 # PROA-13-ALA-HB3-HA3 - 192 13 19 0.510 -1.8408174100 3.3256166961 -1.1690183299 # PROA-13-ALA-C-C - 193 13 52 -0.510 -3.0465389367 3.5695964676 -1.2514226448 # PROA-13-ALA-O-O - 194 14 39 -0.470 -0.9343902858 3.9165546204 -1.9514991528 # PROA-14-ARG-N-NH1 - 195 14 1 0.310 0.0308898079 3.6868203290 -1.8846754832 # PROA-14-ARG-HN-H - 196 14 34 0.070 -1.2769513379 5.1028175067 -2.7315871544 # PROA-14-ARG-CA-CT1 - 197 14 5 0.090 -1.6516647042 5.8399283169 -2.0320572490 # PROA-14-ARG-HA-HB1 - 198 14 35 -0.180 -0.0540014433 5.6608357626 -3.4705635961 # PROA-14-ARG-CB-CT2 - 199 14 3 0.090 -0.0314989174 5.3856007370 -4.5470213512 # PROA-14-ARG-HB1-HA2 - 200 14 3 0.090 0.8678613414 5.2199924899 -3.0225279564 # PROA-14-ARG-HB2-HA2 - 201 14 35 -0.180 0.1634171051 7.1586565967 -3.2983546418 # PROA-14-ARG-CG-CT2 - 202 14 3 0.090 1.0301535621 7.4496975507 -3.9329727138 # PROA-14-ARG-HG1-HA2 - 203 14 3 0.090 0.4413383528 7.3917764672 -2.2409814334 # PROA-14-ARG-HG2-HA2 - 204 14 35 0.200 -1.0482432249 7.9392761816 -3.6781365640 # PROA-14-ARG-CD-CT2 - 205 14 3 0.090 -1.8014539114 7.8783324769 -2.8555303901 # PROA-14-ARG-HD1-HA2 - 206 14 3 0.090 -1.5319257784 7.5203387571 -4.5789260339 # PROA-14-ARG-HD2-HA2 - 207 14 38 -0.700 -0.7528049594 9.3518610906 -3.8725333391 # PROA-14-ARG-NE-NC2 - 208 14 7 0.440 -0.5438998237 9.9098174123 -3.0668182388 # PROA-14-ARG-HE-HC - 209 14 19 0.640 -0.7301271542 9.9337876363 -5.0732448834 # PROA-14-ARG-CZ-C - 210 14 38 -0.800 -0.7668078326 9.2189347725 -6.1936711018 # PROA-14-ARG-NH1-NC2 - 211 14 7 0.460 -0.8697047410 8.2301173348 -6.1309718210 # PROA-14-ARG-HH11-HC - 212 14 7 0.460 -0.8487273203 9.6888798527 -7.0618678639 # PROA-14-ARG-HH12-HC - 213 14 38 -0.800 -0.6057402405 11.2597173606 -5.1519294550 # PROA-14-ARG-NH2-NC2 - 214 14 7 0.460 -0.4387240087 11.7709229346 -4.3133978232 # PROA-14-ARG-HH21-HC - 215 14 7 0.460 -0.4963899091 11.7272015340 -6.0202446539 # PROA-14-ARG-HH22-HC - 216 14 19 0.510 -2.3879628008 4.7949275456 -3.7264802648 # PROA-14-ARG-C-C - 217 14 52 -0.510 -2.9431640749 5.7003900622 -4.3534660512 # PROA-14-ARG-O-O - 218 15 39 -0.470 -2.4866951368 3.5121443866 -4.0757270154 # PROA-15-ASN-N-NH1 - 219 15 1 0.310 -1.9834842042 2.8191963756 -3.5637009605 # PROA-15-ASN-HN-H - 220 15 34 0.070 -3.3748974366 3.0870683122 -5.1555288517 # PROA-15-ASN-CA-CT1 - 221 15 5 0.090 -3.9348339663 3.9492068361 -5.4982956151 # PROA-15-ASN-HA-HB1 - 222 15 35 -0.180 -2.6089333047 2.6139908986 -6.3675134676 # PROA-15-ASN-CB-CT2 - 223 15 3 0.090 -1.5865792702 3.0427999426 -6.3884605432 # PROA-15-ASN-HB1-HA2 - 224 15 3 0.090 -3.1270832542 3.0273086570 -7.2600554804 # PROA-15-ASN-HB2-HA2 - 225 15 21 0.550 -2.5347998556 1.1290392033 -6.6167537019 # PROA-15-ASN-CG-CC - 226 15 52 -0.550 -2.4651333849 0.6817588664 -7.7786675899 # PROA-15-ASN-OD1-O - 227 15 40 -0.620 -2.5984071426 0.3323799717 -5.5521621456 # PROA-15-ASN-ND2-NH2 - 228 15 1 0.320 -2.7886423661 -0.6224214842 -5.7526198393 # PROA-15-ASN-HD21-H - 229 15 1 0.300 -2.7374041594 0.7191995336 -4.6435295667 # PROA-15-ASN-HD22-H - 230 15 19 0.510 -4.4735355650 2.1863448160 -4.6163540692 # PROA-15-ASN-C-C - 231 15 52 -0.510 -5.0246447848 1.3475160843 -5.3323359033 # PROA-15-ASN-O-O - 232 16 39 -0.470 -4.5654717771 2.1649417224 -3.2917444510 # PROA-16-CYS-N-NH1 - 233 16 1 0.310 -4.0382140004 2.8021247966 -2.7251032315 # PROA-16-CYS-HN-H - 234 16 34 0.070 -5.5738799111 1.3345946793 -2.6145164072 # PROA-16-CYS-CA-CT1 - 235 16 5 0.090 -5.4898943284 0.3281074705 -3.0029752107 # PROA-16-CYS-HA-HB1 - 236 16 35 -0.110 -5.2646872211 1.3450161195 -1.1134137212 # PROA-16-CYS-CB-CT2 - 237 16 3 0.090 -5.5221203895 2.3487107905 -0.7030329013 # PROA-16-CYS-HB1-HA2 - 238 16 3 0.090 -4.1583947892 1.2499265692 -1.0274018996 # PROA-16-CYS-HB2-HA2 - 239 16 62 -0.230 -6.0027517262 0.0131744343 -0.1614995907 # PROA-16-CYS-SG-S - 240 16 17 0.160 -5.4196859488 -0.9668855775 -0.8543540103 # PROA-16-CYS-HG1-HS - 241 16 19 0.510 -6.9583972831 1.8370532547 -2.9505045419 # PROA-16-CYS-C-C - 242 16 52 -0.510 -7.2170492063 2.2975465748 -4.0735980753 # PROA-16-CYS-O-O - 243 17 39 -0.470 -7.8908577321 1.6990084012 -2.0162636044 # PROA-17-ARG-N-NH1 - 244 17 1 0.310 -7.6315328614 1.3848116949 -1.1096945429 # PROA-17-ARG-HN-H - 245 17 34 0.070 -9.2889274707 2.0067089955 -2.2588297816 # PROA-17-ARG-CA-CT1 - 246 17 5 0.090 -9.3752842786 3.0701776096 -2.4335226908 # PROA-17-ARG-HA-HB1 - 247 17 35 -0.180 -9.8484084007 1.2322325392 -3.4623879678 # PROA-17-ARG-CB-CT2 - 248 17 3 0.090 -9.6399269601 0.1456834721 -3.3690744156 # PROA-17-ARG-HB1-HA2 - 249 17 3 0.090 -9.3156556638 1.5608001363 -4.3832841456 # PROA-17-ARG-HB2-HA2 - 250 17 35 -0.180 -11.3097374310 1.5194388130 -3.7736290665 # PROA-17-ARG-CG-CT2 - 251 17 3 0.090 -11.4123026486 1.6021301495 -4.8830437604 # PROA-17-ARG-HG1-HA2 - 252 17 3 0.090 -11.5901815303 2.5205460361 -3.3698937182 # PROA-17-ARG-HG2-HA2 - 253 17 35 0.200 -12.2078956016 0.4636426888 -3.2253841898 # PROA-17-ARG-CD-CT2 - 254 17 3 0.090 -12.8504025157 0.9224170396 -2.4381664898 # PROA-17-ARG-HD1-HA2 - 255 17 3 0.090 -11.6337216620 -0.3430340318 -2.7132117505 # PROA-17-ARG-HD2-HA2 - 256 17 38 -0.700 -13.0090575715 -0.1692620402 -4.2650957373 # PROA-17-ARG-NE-NC2 - 257 17 7 0.440 -12.6111419193 -0.9216596734 -4.7934980565 # PROA-17-ARG-HE-HC - 258 17 19 0.640 -14.3148469251 0.0583316818 -4.4225195657 # PROA-17-ARG-CZ-C - 259 17 38 -0.800 -14.9364329772 1.0285831947 -3.7586899326 # PROA-17-ARG-NH1-NC2 - 260 17 7 0.460 -14.3970557533 1.6018773864 -3.1514955863 # PROA-17-ARG-HH11-HC - 261 17 7 0.460 -15.9076259142 1.2142170231 -3.9215919746 # PROA-17-ARG-HH12-HC - 262 17 38 -0.800 -15.0001250443 -0.6692196242 -5.3034105898 # PROA-17-ARG-NH2-NC2 - 263 17 7 0.460 -14.7127498956 -1.6056788982 -5.4938644588 # PROA-17-ARG-HH21-HC - 264 17 7 0.460 -15.9400916949 -0.4281296096 -5.5234706484 # PROA-17-ARG-HH22-HC - 265 17 19 0.510 -10.1245510722 1.6945764924 -1.0187570026 # PROA-17-ARG-C-C - 266 17 52 -0.510 -10.9509086004 2.4998403982 -0.5926850868 # PROA-17-ARG-O-O - 267 18 39 -0.470 -9.7674900874 0.5989684002 -0.3551913605 # PROA-18-ALA-N-NH1 - 268 18 1 0.310 -9.1301155068 -0.0474104280 -0.7502569989 # PROA-18-ALA-HN-H - 269 18 34 0.070 -10.3463322798 0.2733497518 0.9411258122 # PROA-18-ALA-CA-CT1 - 270 18 5 0.090 -9.9278604715 -0.6693240307 1.2606999255 # PROA-18-ALA-HA-HB1 - 271 18 37 -0.270 -10.0201255515 1.3594853939 1.9582042444 # PROA-18-ALA-CB-CT3 - 272 18 4 0.090 -10.5570027788 2.3064507828 1.7388126826 # PROA-18-ALA-HB1-HA3 - 273 18 4 0.090 -8.9329722519 1.5668674599 1.9630134824 # PROA-18-ALA-HB2-HA3 - 274 18 4 0.090 -10.3269957782 1.0312294915 2.9728144646 # PROA-18-ALA-HB3-HA3 - 275 18 21 0.340 -11.8548302380 0.0726424714 0.8161438231 # PROA-18-ALA-C-CC - 276 18 53 -0.670 -12.3769383029 0.2058119180 -0.3228333791 # PROA-18-ALA-OT1-OC - 277 18 53 -0.670 -12.5015206652 -0.2160368752 1.8582837974 # PROA-18-ALA-OT2-OC - 278 1 11 0.430 -4.5360764477 8.3838205264 1.3848958926 # DNAA-1-ADE-H5T-HN5 - 279 1 58 -0.660 -4.7682112874 8.4408869922 2.3287632361 # DNAA-1-ADE-O5'-ON5 - 280 1 31 0.050 -4.4755912680 9.7700119137 2.7804063112 # DNAA-1-ADE-C5'-CN8B - 281 1 13 0.090 -5.1916515253 10.0591397563 3.5832078037 # DNAA-1-ADE-H5'-HN8 - 282 1 13 0.090 -4.6154265517 10.4630836819 1.9211798645 # DNAA-1-ADE-H5''-HN8 - 283 1 28 0.160 -3.0565468704 9.8735230295 3.2810383583 # DNAA-1-ADE-C4'-CN7 - 284 1 12 0.090 -2.7756232109 10.9388212383 3.4297854242 # DNAA-1-ADE-H4'-HN7 - 285 1 59 -0.500 -2.9170231058 9.2144410749 4.5663294133 # DNAA-1-ADE-O4'-ON6 - 286 1 29 0.160 -1.6707648502 8.5700200598 4.6318344941 # DNAA-1-ADE-C1'-CN7B - 287 1 12 0.090 -1.1571166933 8.9342648137 5.5544282002 # DNAA-1-ADE-H1'-HN7 - 288 1 43 -0.050 -1.8819544149 7.0948857466 4.7430042996 # DNAA-1-ADE-N9-NN2 - 289 1 26 0.280 -1.6786666168 4.9967357768 5.3160128295 # DNAA-1-ADE-C5-CN5 - 290 1 49 -0.710 -2.8573690018 5.0965189983 4.5897635636 # DNAA-1-ADE-N7-NN4 - 291 1 25 0.340 -2.9465689092 6.3587495622 4.3080910937 # DNAA-1-ADE-C8-CN4 - 292 1 10 0.120 -3.7420883117 6.8178523615 3.7166812008 # DNAA-1-ADE-H8-HN3 - 293 1 47 -0.740 0.1329007429 4.1602430920 6.5527070882 # DNAA-1-ADE-N1-NN3A - 294 1 25 0.500 0.5869112189 5.4095263100 6.5991928815 # DNAA-1-ADE-C2-CN4 - 295 1 10 0.130 1.5371414605 5.5441950442 7.1245679836 # DNAA-1-ADE-H2-HN3 - 296 1 47 -0.750 0.0592630508 6.5023522331 6.0868795863 # DNAA-1-ADE-N3-NN3A - 297 1 26 0.430 -1.0933685932 6.2248268555 5.4464180667 # DNAA-1-ADE-C4-CN5 - 298 1 23 0.460 -1.0209469001 3.9077849510 5.9068460321 # DNAA-1-ADE-C6-CN2 - 299 1 42 -0.770 -1.4707862244 2.6467503640 5.8443132197 # DNAA-1-ADE-N6-NN1 - 300 1 8 0.380 -2.4136742495 2.4346774428 5.6063150774 # DNAA-1-ADE-H61-HN1 - 301 1 8 0.380 -1.1173988945 2.0356772866 6.5633032630 # DNAA-1-ADE-H62-HN1 - 302 1 30 -0.180 -0.8671519246 8.9851817694 3.4181681393 # DNAA-1-ADE-C2'-CN8 - 303 1 13 0.090 -0.2318038716 8.0830696997 3.4057956842 # DNAA-1-ADE-H2''-HN8 - 304 1 13 0.090 -0.4540431490 9.9439482312 3.7814907862 # DNAA-1-ADE-H2'-HN8 - 305 1 28 0.010 -1.9806685402 9.2228209051 2.4036350507 # DNAA-1-ADE-C3'-CN7 - 306 1 12 0.090 -2.3642805440 8.2697172734 1.9727410871 # DNAA-1-ADE-H3'-HN7 - 307 1 56 -0.570 -1.5462289350 10.1677078267 1.4199257772 # DNAA-1-ADE-O3'-ON2 - 308 2 61 1.500 -0.2407013067 9.5544478450 0.6879641618 # DNAA-2-CYT-P-P2 - 309 2 57 -0.780 0.4542590603 10.6535444463 -0.0255705249 # DNAA-2-CYT-O1P-ON3 - 310 2 57 -0.780 -0.6846891165 8.3597300479 -0.0890256774 # DNAA-2-CYT-O2P-ON3 - 311 2 56 -0.570 0.7530975924 9.0190845474 1.8348150187 # DNAA-2-CYT-O5'-ON2 - 312 2 31 -0.080 1.6415491887 9.9356995377 2.4849909339 # DNAA-2-CYT-C5'-CN8B - 313 2 13 0.090 1.2622214237 10.4385135848 3.3884219502 # DNAA-2-CYT-H5'-HN8 - 314 2 13 0.090 1.9473533171 10.7675139611 1.7985695959 # DNAA-2-CYT-H5''-HN8 - 315 2 28 0.160 2.9429897801 9.2431412582 2.8264882493 # DNAA-2-CYT-C4'-CN7 - 316 2 12 0.090 3.7260807558 9.9794729792 3.1124986183 # DNAA-2-CYT-H4'-HN7 - 317 2 59 -0.500 2.7531981274 8.3614809339 3.9606594008 # DNAA-2-CYT-O4'-ON6 - 318 2 29 0.160 3.4749275491 7.1748622531 3.7597396446 # DNAA-2-CYT-C1'-CN7B - 319 2 12 0.090 4.1192105844 7.0650419806 4.6645448586 # DNAA-2-CYT-H1'-HN7 - 320 2 43 -0.130 2.5335922469 6.0217276866 3.6465384064 # DNAA-2-CYT-N1-NN2 - 321 2 24 0.050 1.3047965422 6.1663662276 3.0851759491 # DNAA-2-CYT-C6-CN3 - 322 2 10 0.170 1.1333853603 7.1123789608 2.6150783687 # DNAA-2-CYT-H6-HN3 - 323 2 24 -0.130 0.4098257541 5.1451638987 3.0932439011 # DNAA-2-CYT-C5-CN3 - 324 2 10 0.070 -0.5828832252 5.2452494951 2.6613956375 # DNAA-2-CYT-H5-HN3 - 325 2 22 0.520 2.9409450001 4.8033664516 4.1913462952 # DNAA-2-CYT-C2-CN1 - 326 2 55 -0.490 4.0895201055 4.7065643339 4.6391203198 # DNAA-2-CYT-O2-ON1C - 327 2 46 -0.660 2.0905995487 3.7468999020 4.1251039919 # DNAA-2-CYT-N3-NN3 - 328 2 23 0.650 0.8575401340 3.8930028361 3.6209488446 # DNAA-2-CYT-C4-CN2 - 329 2 42 -0.750 0.0686640932 2.8299266997 3.5787028937 # DNAA-2-CYT-N4-NN1 - 330 2 8 0.370 0.5082143357 2.0713505990 4.0479174334 # DNAA-2-CYT-H41-HN1 - 331 2 8 0.330 -0.9150033843 2.9371448687 3.6597294067 # DNAA-2-CYT-H42-HN1 - 332 2 30 -0.180 4.3641947361 7.3661371280 2.5500773809 # DNAA-2-CYT-C2'-CN8 - 333 2 13 0.090 4.4770030424 6.2954505753 2.3179746994 # DNAA-2-CYT-H2''-HN8 - 334 2 13 0.090 5.2002415907 7.9120720890 3.0238860460 # DNAA-2-CYT-H2'-HN8 - 335 2 28 0.010 3.5161127729 8.3341868084 1.7332660196 # DNAA-2-CYT-C3'-CN7 - 336 2 12 0.090 2.6916352547 7.8180778661 1.1898942387 # DNAA-2-CYT-H3'-HN7 - 337 2 56 -0.570 4.3555340092 9.1167027956 0.8731510751 # DNAA-2-CYT-O3'-ON2 - 338 3 61 1.500 5.1069760952 8.0996179635 -0.1380948079 # DNAA-3-GUA-P-P2 - 339 3 57 -0.780 6.2484644836 8.8113601526 -0.7601183728 # DNAA-3-GUA-O1P-ON3 - 340 3 57 -0.780 4.0669443301 7.4942653753 -1.0227705515 # DNAA-3-GUA-O2P-ON3 - 341 3 56 -0.570 5.7138481844 6.9015890168 0.7489756009 # DNAA-3-GUA-O5'-ON2 - 342 3 31 -0.080 6.9420073517 7.1162032551 1.4628045640 # DNAA-3-GUA-C5'-CN8B - 343 3 13 0.090 6.8882235258 7.5231379129 2.4877565563 # DNAA-3-GUA-H5'-HN8 - 344 3 13 0.090 7.5997755557 7.8267877658 0.9084929958 # DNAA-3-GUA-H5''-HN8 - 345 3 28 0.160 7.7183069703 5.8189430334 1.5302717356 # DNAA-3-GUA-C4'-CN7 - 346 3 12 0.090 8.7710161325 5.9869025819 1.8396167916 # DNAA-3-GUA-H4'-HN7 - 347 3 59 -0.500 7.1288651689 4.9392253181 2.5182581243 # DNAA-3-GUA-O4'-ON6 - 348 3 29 0.160 7.1329833854 3.6212061549 2.0365304775 # DNAA-3-GUA-C1'-CN7B - 349 3 12 0.090 7.6186470965 2.9968085423 2.8155608356 # DNAA-3-GUA-H1'-HN7 - 350 3 44 -0.020 5.7286614393 3.1428224139 1.8627925482 # DNAA-3-GUA-N9-NN2B - 351 3 26 0.260 5.2908567468 1.8546818504 2.0835977559 # DNAA-3-GUA-C4-CN5 - 352 3 42 -0.680 6.0354590710 -1.4851152268 2.7644118732 # DNAA-3-GUA-N2-NN1 - 353 3 8 0.320 5.6577933966 -2.3428434696 2.4363929181 # DNAA-3-GUA-H21-HN1 - 354 3 8 0.350 7.0275401043 -1.3852270783 2.8149576889 # DNAA-3-GUA-H22-HN1 - 355 3 48 -0.740 6.0908116931 0.7996338972 2.3960539935 # DNAA-3-GUA-N3-NN3G - 356 3 23 0.750 5.4132747732 -0.3418603969 2.4773159075 # DNAA-3-GUA-C2-CN2 - 357 3 45 -0.340 4.0493816161 -0.4321721091 2.2701921506 # DNAA-3-GUA-N1-NN2G - 358 3 9 0.260 3.6008091877 -1.3234263322 2.3747109545 # DNAA-3-GUA-H1-HN2 - 359 3 22 0.540 3.2081296846 0.6447129213 1.9558120954 # DNAA-3-GUA-C6-CN1 - 360 3 54 -0.510 2.0060933970 0.4531993851 1.7922721043 # DNAA-3-GUA-O6-ON1 - 361 3 27 0.000 3.9366313698 1.8588794989 1.8585710729 # DNAA-3-GUA-C5-CN5G - 362 3 49 -0.600 3.5003011032 3.1440966493 1.5308428705 # DNAA-3-GUA-N7-NN4 - 363 3 25 0.250 4.6063434903 3.8488422382 1.4878906557 # DNAA-3-GUA-C8-CN4 - 364 3 10 0.160 4.6738352380 4.8882419864 1.1765246510 # DNAA-3-GUA-H8-HN3 - 365 3 30 -0.180 7.9586956919 3.5877553333 0.7698319224 # DNAA-3-GUA-C2'-CN8 - 366 3 13 0.090 7.4896112821 2.6877726762 0.3525254426 # DNAA-3-GUA-H2''-HN8 - 367 3 13 0.090 8.9679182360 3.5305531423 1.2136281467 # DNAA-3-GUA-H2'-HN8 - 368 3 28 0.010 7.7079652099 4.9922068344 0.2347130510 # DNAA-3-GUA-C3'-CN7 - 369 3 12 0.090 6.7168322865 5.0698919636 -0.2703471910 # DNAA-3-GUA-H3'-HN7 - 370 3 56 -0.570 8.7979413382 5.4093320919 -0.5922528245 # DNAA-3-GUA-O3'-ON2 - 371 4 61 1.500 8.8952863656 4.3831930226 -1.8397381174 # DNAA-4-CYT-P-P2 - 372 4 57 -0.780 10.2225786380 4.5455837467 -2.4791077103 # DNAA-4-CYT-O1P-ON3 - 373 4 57 -0.780 7.6698793515 4.5684339015 -2.6715556854 # DNAA-4-CYT-O2P-ON3 - 374 4 56 -0.570 8.8281201070 2.8909128924 -1.2405505783 # DNAA-4-CYT-O5'-ON2 - 375 4 31 -0.080 10.0102128873 2.3175605628 -0.6647200781 # DNAA-4-CYT-C5'-CN8B - 376 4 13 0.090 10.2009462640 2.4738484688 0.4103118364 # DNAA-4-CYT-H5'-HN8 - 377 4 13 0.090 10.9345934856 2.6918708493 -1.1743402713 # DNAA-4-CYT-H5''-HN8 - 378 4 28 0.160 10.0166166176 0.8210106075 -0.9068073011 # DNAA-4-CYT-C4'-CN7 - 379 4 12 0.090 11.0158777193 0.3798005818 -0.6998177170 # DNAA-4-CYT-H4'-HN7 - 380 4 59 -0.500 9.0839106650 0.1799082383 0.0044755080 # DNAA-4-CYT-O4'-ON6 - 381 4 29 0.160 8.3902463001 -0.8355179547 -0.6721443230 # DNAA-4-CYT-C1'-CN7B - 382 4 12 0.090 8.5565667144 -1.7506897863 -0.0559138379 # DNAA-4-CYT-H1'-HN7 - 383 4 43 -0.130 6.9372433059 -0.5082775760 -0.7393978245 # DNAA-4-CYT-N1-NN2 - 384 4 24 0.050 6.5060589334 0.7746723374 -0.8519391792 # DNAA-4-CYT-C6-CN3 - 385 4 10 0.170 7.2726308941 1.5052136869 -1.0111886905 # DNAA-4-CYT-H6-HN3 - 386 4 24 -0.130 5.1812112367 1.0720470262 -0.7937165463 # DNAA-4-CYT-C5-CN3 - 387 4 10 0.070 4.8150123441 2.0956136208 -0.8508376387 # DNAA-4-CYT-H5-HN3 - 388 4 22 0.520 6.0357195969 -1.5693730343 -0.6494788038 # DNAA-4-CYT-C2-CN1 - 389 4 55 -0.490 6.4755445709 -2.7239232850 -0.6148852945 # DNAA-4-CYT-O2-ON1C - 390 4 46 -0.660 4.7066323669 -1.2974787067 -0.6865545316 # DNAA-4-CYT-N3-NN3 - 391 4 23 0.650 4.2708119429 -0.0327749210 -0.7351538355 # DNAA-4-CYT-C4-CN2 - 392 4 42 -0.750 2.9644647656 0.1814720880 -0.7618047536 # DNAA-4-CYT-N4-NN1 - 393 4 8 0.370 2.4450016848 -0.6428623660 -0.5443841651 # DNAA-4-CYT-H41-HN1 - 394 4 8 0.330 2.6427844423 1.0689470772 -0.4371716698 # DNAA-4-CYT-H42-HN1 - 395 4 30 -0.180 9.0458570318 -1.0317285236 -2.0207191193 # DNAA-4-CYT-C2'-CN8 - 396 4 13 0.090 8.1859862616 -1.4488722677 -2.5497421126 # DNAA-4-CYT-H2''-HN8 - 397 4 13 0.090 9.8871363425 -1.7004103819 -1.7655292632 # DNAA-4-CYT-H2'-HN8 - 398 4 28 0.010 9.5429043745 0.3814584900 -2.3012461297 # DNAA-4-CYT-C3'-CN7 - 399 4 12 0.090 8.7249013281 1.0470833110 -2.6630269166 # DNAA-4-CYT-H3'-HN7 - 400 4 56 -0.570 10.6686912017 0.3402643518 -3.1829105005 # DNAA-4-CYT-O3'-ON2 - 401 5 61 1.500 10.1940814777 -0.2940107184 -4.5888456858 # DNAA-5-CYT-P-P2 - 402 5 57 -0.780 11.4025725968 -0.6731116761 -5.3630857512 # DNAA-5-CYT-O1P-ON3 - 403 5 57 -0.780 9.2209350224 0.6524661639 -5.2072496701 # DNAA-5-CYT-O2P-ON3 - 404 5 56 -0.570 9.3870367741 -1.6530329664 -4.2772572140 # DNAA-5-CYT-O5'-ON2 - 405 5 31 -0.080 10.1192000365 -2.8513966846 -4.0022292954 # DNAA-5-CYT-C5'-CN8B - 406 5 13 0.090 10.4434107684 -2.9931245975 -2.9587089864 # DNAA-5-CYT-H5'-HN8 - 407 5 13 0.090 11.0596129068 -2.9034368011 -4.6064551819 # DNAA-5-CYT-H5''-HN8 - 408 5 28 0.160 9.3322482319 -4.0639387531 -4.4506282133 # DNAA-5-CYT-C4'-CN7 - 409 5 12 0.090 9.9730068634 -4.9741653814 -4.4644603841 # DNAA-5-CYT-H4'-HN7 - 410 5 59 -0.500 8.2723252103 -4.3288693080 -3.4929925888 # DNAA-5-CYT-O4'-ON6 - 411 5 29 0.160 7.1098311575 -4.7069447562 -4.1731833949 # DNAA-5-CYT-C1'-CN7B - 412 5 12 0.090 6.8144456297 -5.6989980092 -3.7626450891 # DNAA-5-CYT-H1'-HN7 - 413 5 43 -0.130 6.0354916537 -3.6908389535 -3.9690250531 # DNAA-5-CYT-N1-NN2 - 414 5 24 0.050 6.3248074780 -2.3636235363 -3.8881264131 # DNAA-5-CYT-C6-CN3 - 415 5 10 0.170 7.3568881067 -2.1128339726 -3.9968657405 # DNAA-5-CYT-H6-HN3 - 416 5 24 -0.130 5.3477608247 -1.4587625167 -3.6102408748 # DNAA-5-CYT-C5-CN3 - 417 5 10 0.070 5.5532641396 -0.3981107103 -3.4789061074 # DNAA-5-CYT-H5-HN3 - 418 5 22 0.520 4.7135032880 -4.1379031765 -4.0072001950 # DNAA-5-CYT-C2-CN1 - 419 5 55 -0.490 4.4940028814 -5.3361544308 -4.2138726485 # DNAA-5-CYT-O2-ON1C - 420 5 46 -0.660 3.7180391548 -3.2351098066 -3.8268109195 # DNAA-5-CYT-N3-NN3 - 421 5 23 0.650 3.9986329338 -1.9414122263 -3.6158258446 # DNAA-5-CYT-C4-CN2 - 422 5 42 -0.750 2.9910880260 -1.1004521211 -3.4428999634 # DNAA-5-CYT-N4-NN1 - 423 5 8 0.370 2.1325076463 -1.5932038197 -3.3203721511 # DNAA-5-CYT-H41-HN1 - 424 5 8 0.330 3.1327441162 -0.2404816452 -2.9636622955 # DNAA-5-CYT-H42-HN1 - 425 5 30 -0.180 7.4671290002 -4.9430961619 -5.6235184476 # DNAA-5-CYT-C2'-CN8 - 426 5 13 0.090 6.6288053106 -4.7373349657 -6.3188142734 # DNAA-5-CYT-H2''-HN8 - 427 5 13 0.090 7.8297549142 -5.9847265733 -5.7663571547 # DNAA-5-CYT-H2'-HN8 - 428 5 28 0.140 8.6158149546 -3.9494321104 -5.7989759384 # DNAA-5-CYT-C3'-CN7 - 429 5 12 0.090 8.2483702265 -2.9179343236 -5.9830709117 # DNAA-5-CYT-H3'-HN7 - 430 5 58 -0.660 9.4840935522 -4.4120662397 -6.8390254272 # DNAA-5-CYT-O3'-ON5 - 431 5 11 0.430 10.0200258145 -3.6676772363 -7.1499650173 # DNAA-5-CYT-H3T-HN5 - 432 1 60 -0.834 -11.8485037799 -13.9312013033 -17.0981478387 # SOLV-1-TIP3-OH2-OT - 433 1 18 0.417 -12.0232620312 -12.9761288290 -17.2530365831 # SOLV-1-TIP3-H1-HT - 434 1 18 0.417 -12.5228393406 -14.3166405786 -17.6869426527 # SOLV-1-TIP3-H2-HT - 435 2 60 -0.834 -13.0240116759 -14.7508275818 -13.1895193695 # SOLV-2-TIP3-OH2-OT - 436 2 18 0.417 -12.8463296005 -15.2263102342 -12.3525363244 # SOLV-2-TIP3-H1-HT - 437 2 18 0.417 -13.4573369079 -15.4530048888 -13.7068695428 # SOLV-2-TIP3-H2-HT - 438 3 60 -0.834 -21.0161842300 -15.3598958903 -11.9145799594 # SOLV-3-TIP3-OH2-OT - 439 3 18 0.417 -20.8884850085 -16.1446399204 -11.3471737868 # SOLV-3-TIP3-H1-HT - 440 3 18 0.417 -20.1482200488 -14.9395736229 -11.8417910178 # SOLV-3-TIP3-H2-HT - 441 4 60 -0.834 -9.2922407097 -11.7245328524 -15.0179775725 # SOLV-4-TIP3-OH2-OT - 442 4 18 0.417 -9.7402695153 -12.4463668425 -14.5518630761 # SOLV-4-TIP3-H1-HT - 443 4 18 0.417 -9.0501750803 -11.1208897830 -14.2902148015 # SOLV-4-TIP3-H2-HT - 444 5 60 -0.834 -19.6403547348 -10.6349106173 -13.6162885959 # SOLV-5-TIP3-OH2-OT - 445 5 18 0.417 -19.8856922447 -11.5493473196 -13.8755756131 # SOLV-5-TIP3-H1-HT - 446 5 18 0.417 -18.6917216585 -10.7576495938 -13.4314695490 # SOLV-5-TIP3-H2-HT - 447 6 60 -0.834 -22.9869203029 -16.9582596305 -17.9104514631 # SOLV-6-TIP3-OH2-OT - 448 6 18 0.417 -23.2646486826 -16.1853628992 -17.3937296756 # SOLV-6-TIP3-H1-HT - 449 6 18 0.417 -23.8171015474 -17.3191591707 -18.2469477920 # SOLV-6-TIP3-H2-HT - 450 7 60 -0.834 -22.5451290050 -15.1494887450 -15.6126374439 # SOLV-7-TIP3-OH2-OT - 451 7 18 0.417 -22.1689020491 -16.0171680450 -15.3543851935 # SOLV-7-TIP3-H1-HT - 452 7 18 0.417 -21.7674650880 -14.6659437625 -15.9143294126 # SOLV-7-TIP3-H2-HT - 453 8 60 -0.834 -11.9948658226 -6.6798325809 -14.6498764222 # SOLV-8-TIP3-OH2-OT - 454 8 18 0.417 -11.6559071613 -7.3182860635 -15.3084856446 # SOLV-8-TIP3-H1-HT - 455 8 18 0.417 -12.4383416838 -7.2598506989 -14.0225574155 # SOLV-8-TIP3-H2-HT - 456 9 60 -0.834 -14.7195649366 -12.3032332737 -12.9349137032 # SOLV-9-TIP3-OH2-OT - 457 9 18 0.417 -14.3147671841 -13.0755150049 -13.3700413743 # SOLV-9-TIP3-H1-HT - 458 9 18 0.417 -13.9587724586 -12.0213208708 -12.3902300719 # SOLV-9-TIP3-H2-HT - 459 10 60 -0.834 -5.8704988808 -20.7642370365 -12.2303223876 # SOLV-10-TIP3-OH2-OT - 460 10 18 0.417 -5.6582225379 -20.0749243362 -11.5681268096 # SOLV-10-TIP3-H1-HT - 461 10 18 0.417 -5.3749532020 -20.4506250140 -13.0058714996 # SOLV-10-TIP3-H2-HT - 462 11 60 -0.834 -11.5000074095 -17.9644900532 -12.9069522625 # SOLV-11-TIP3-OH2-OT - 463 11 18 0.417 -11.2588994343 -18.9075576857 -12.7955507060 # SOLV-11-TIP3-H1-HT - 464 11 18 0.417 -11.6689663515 -17.9379371600 -13.8693285769 # SOLV-11-TIP3-H2-HT - 465 12 60 -0.834 -18.0248774640 -19.8686367080 -15.4862667284 # SOLV-12-TIP3-OH2-OT - 466 12 18 0.417 -17.9631539434 -18.9988187287 -15.9337790374 # SOLV-12-TIP3-H1-HT - 467 12 18 0.417 -18.5066787783 -20.3666701089 -16.1798167673 # SOLV-12-TIP3-H2-HT - 468 13 60 -0.834 -10.3559769255 -19.6227729672 -17.2847419884 # SOLV-13-TIP3-OH2-OT - 469 13 18 0.417 -9.8793185369 -19.9571719769 -16.4860136966 # SOLV-13-TIP3-H1-HT - 470 13 18 0.417 -9.6255074519 -19.2044459876 -17.7746225550 # SOLV-13-TIP3-H2-HT - 471 14 60 -0.834 -21.7318215331 -17.6592423236 -14.8658644237 # SOLV-14-TIP3-OH2-OT - 472 14 18 0.417 -21.0143184152 -18.1437006814 -14.4132534734 # SOLV-14-TIP3-H1-HT - 473 14 18 0.417 -21.5847728342 -17.9669490166 -15.7845034247 # SOLV-14-TIP3-H2-HT - 474 15 60 -0.834 -16.7760503324 -16.0164565280 -15.1837529761 # SOLV-15-TIP3-OH2-OT - 475 15 18 0.417 -15.9305657820 -16.4449981217 -14.9297932508 # SOLV-15-TIP3-H1-HT - 476 15 18 0.417 -17.1518374701 -16.6724728872 -15.8127419867 # SOLV-15-TIP3-H2-HT - 477 16 60 -0.834 -5.4248193678 -19.2051820400 -9.9851098451 # SOLV-16-TIP3-OH2-OT - 478 16 18 0.417 -6.2340914661 -18.6661329873 -10.1111455539 # SOLV-16-TIP3-H1-HT - 479 16 18 0.417 -5.3586769337 -19.2256980938 -9.0188736962 # SOLV-16-TIP3-H2-HT - 480 17 60 -0.834 -19.3613746014 -20.9344175465 -11.4342705527 # SOLV-17-TIP3-OH2-OT - 481 17 18 0.417 -19.6530342119 -20.3767809605 -12.1809280151 # SOLV-17-TIP3-H1-HT - 482 17 18 0.417 -20.0929050673 -20.7765472030 -10.7949324512 # SOLV-17-TIP3-H2-HT - 483 18 60 -0.834 -12.3575195168 -11.4607757538 -18.0837069460 # SOLV-18-TIP3-OH2-OT - 484 18 18 0.417 -12.4346401916 -11.3552791602 -19.0510050559 # SOLV-18-TIP3-H1-HT - 485 18 18 0.417 -12.8236473890 -10.6559646449 -17.7700948717 # SOLV-18-TIP3-H2-HT - 486 19 60 -0.834 -16.8355175098 -13.1777566521 -11.4395891947 # SOLV-19-TIP3-OH2-OT - 487 19 18 0.417 -17.3910133139 -12.4323715879 -11.1205552246 # SOLV-19-TIP3-H1-HT - 488 19 18 0.417 -16.1222783741 -12.7095018568 -11.9226483691 # SOLV-19-TIP3-H2-HT - 489 20 60 -0.834 -9.1419245149 -20.2048291990 -14.9357848293 # SOLV-20-TIP3-OH2-OT - 490 20 18 0.417 -9.6107974535 -20.7276710649 -14.2683877392 # SOLV-20-TIP3-H1-HT - 491 20 18 0.417 -8.5975403636 -19.6188604712 -14.3670771423 # SOLV-20-TIP3-H2-HT - 492 21 60 -0.834 -19.7941142620 -19.1763456853 -13.5323080524 # SOLV-21-TIP3-OH2-OT - 493 21 18 0.417 -19.2218306863 -18.5703437009 -13.0123984481 # SOLV-21-TIP3-H1-HT - 494 21 18 0.417 -19.1374582537 -19.5034154280 -14.1912524260 # SOLV-21-TIP3-H2-HT - 495 22 60 -0.834 -18.4219055839 -11.1318782839 -10.3577785412 # SOLV-22-TIP3-OH2-OT - 496 22 18 0.417 -18.4020074910 -10.1584358271 -10.4858022698 # SOLV-22-TIP3-H1-HT - 497 22 18 0.417 -19.3579063480 -11.2387261861 -10.0853627320 # SOLV-22-TIP3-H2-HT - 498 23 60 -0.834 -22.3275404254 -11.4543290191 -19.6201254574 # SOLV-23-TIP3-OH2-OT - 499 23 18 0.417 -23.2465201804 -11.2456384219 -19.8191719568 # SOLV-23-TIP3-H1-HT - 500 23 18 0.417 -22.0690255435 -10.7050237183 -19.0494501459 # SOLV-23-TIP3-H2-HT - 501 24 60 -0.834 -8.8998073705 -9.7977146433 -13.0003984674 # SOLV-24-TIP3-OH2-OT - 502 24 18 0.417 -9.8601791863 -9.7483440742 -12.7914439602 # SOLV-24-TIP3-H1-HT - 503 24 18 0.417 -8.7070596671 -8.8631034269 -13.1976990431 # SOLV-24-TIP3-H2-HT - 504 25 60 -0.834 -8.1327903507 -21.5210317120 -10.8437930744 # SOLV-25-TIP3-OH2-OT - 505 25 18 0.417 -8.9459382738 -21.5777731649 -11.3636486863 # SOLV-25-TIP3-H1-HT - 506 25 18 0.417 -7.4674013278 -21.2770073490 -11.5270548843 # SOLV-25-TIP3-H2-HT - 507 26 60 -0.834 -15.7902222819 -23.2894598832 -14.3955904188 # SOLV-26-TIP3-OH2-OT - 508 26 18 0.417 -15.8008263022 -24.2519884483 -14.3003067909 # SOLV-26-TIP3-H1-HT - 509 26 18 0.417 -16.5990668780 -23.0259383874 -13.9047653251 # SOLV-26-TIP3-H2-HT - 510 27 60 -0.834 -10.7911738781 -8.1387217321 -16.6695014332 # SOLV-27-TIP3-OH2-OT - 511 27 18 0.417 -10.3440712465 -8.9925130511 -16.8881368436 # SOLV-27-TIP3-H1-HT - 512 27 18 0.417 -10.0024121816 -7.5442608735 -16.6718971525 # SOLV-27-TIP3-H2-HT - 513 28 60 -0.834 -9.4908048024 -10.3914136142 -17.4501568053 # SOLV-28-TIP3-OH2-OT - 514 28 18 0.417 -9.8676452794 -11.0596038073 -18.0380379438 # SOLV-28-TIP3-H1-HT - 515 28 18 0.417 -9.3410759042 -10.9142695018 -16.6327836031 # SOLV-28-TIP3-H2-HT - 516 29 60 -0.834 -7.7958599971 -11.7629847076 -9.2942700012 # SOLV-29-TIP3-OH2-OT - 517 29 18 0.417 -7.8473088892 -12.3725750321 -10.0653748018 # SOLV-29-TIP3-H1-HT - 518 29 18 0.417 -7.8135167658 -10.8884289437 -9.7295581431 # SOLV-29-TIP3-H2-HT - 519 30 60 -0.834 -13.3012434035 -14.8124751455 -19.2671503457 # SOLV-30-TIP3-OH2-OT - 520 30 18 0.417 -13.9788097055 -14.1488934447 -19.5183533423 # SOLV-30-TIP3-H1-HT - 521 30 18 0.417 -12.6902816396 -14.7529774812 -20.0208349532 # SOLV-30-TIP3-H2-HT - 522 31 60 -0.834 -13.3722529565 -16.2422540730 -22.3673736605 # SOLV-31-TIP3-OH2-OT - 523 31 18 0.417 -12.6064879203 -16.0363723399 -21.8034306403 # SOLV-31-TIP3-H1-HT - 524 31 18 0.417 -12.9570312260 -16.5136323988 -23.1925219104 # SOLV-31-TIP3-H2-HT - 525 32 60 -0.834 -6.0198230079 -15.2728868940 -11.0367198036 # SOLV-32-TIP3-OH2-OT - 526 32 18 0.417 -6.7432144578 -14.6216319127 -11.1393977679 # SOLV-32-TIP3-H1-HT - 527 32 18 0.417 -5.4347331278 -15.0098616553 -11.7788018295 # SOLV-32-TIP3-H2-HT - 528 33 60 -0.834 -9.7461273490 -14.5920589100 -18.6632482282 # SOLV-33-TIP3-OH2-OT - 529 33 18 0.417 -10.4330595103 -14.3452467254 -17.9982459931 # SOLV-33-TIP3-H1-HT - 530 33 18 0.417 -9.1310952873 -15.1009571276 -18.0946136176 # SOLV-33-TIP3-H2-HT - 531 34 60 -0.834 -10.0665253791 -16.5661521950 -9.2198005394 # SOLV-34-TIP3-OH2-OT - 532 34 18 0.417 -10.1343369631 -15.8495341227 -8.5612283933 # SOLV-34-TIP3-H1-HT - 533 34 18 0.417 -10.7387743670 -16.2850030601 -9.8734953499 # SOLV-34-TIP3-H2-HT - 534 35 60 -0.834 -18.2490793121 -14.0645394185 -16.5093089998 # SOLV-35-TIP3-OH2-OT - 535 35 18 0.417 -18.4999576514 -14.4460701896 -17.3775627840 # SOLV-35-TIP3-H1-HT - 536 35 18 0.417 -17.6808471084 -14.7693808374 -16.1343017583 # SOLV-35-TIP3-H2-HT - 537 36 60 -0.834 -16.7848703618 -10.5483490670 -13.8891776150 # SOLV-36-TIP3-OH2-OT - 538 36 18 0.417 -16.7485039875 -10.5618298611 -14.8609045270 # SOLV-36-TIP3-H1-HT - 539 36 18 0.417 -16.0509150342 -11.1470298608 -13.6425332448 # SOLV-36-TIP3-H2-HT - 540 37 60 -0.834 -18.0847197613 -15.1639860017 -12.9016135880 # SOLV-37-TIP3-OH2-OT - 541 37 18 0.417 -17.5327090415 -15.3673131891 -13.6903787582 # SOLV-37-TIP3-H1-HT - 542 37 18 0.417 -17.5515226319 -14.4748382984 -12.4484126357 # SOLV-37-TIP3-H2-HT - 543 38 60 -0.834 -11.4266583298 -9.6155985284 -12.0226737391 # SOLV-38-TIP3-OH2-OT - 544 38 18 0.417 -11.9776940595 -9.1618310942 -11.3801347137 # SOLV-38-TIP3-H1-HT - 545 38 18 0.417 -11.7479465794 -10.5372835732 -11.9104802529 # SOLV-38-TIP3-H2-HT - 546 39 60 -0.834 -16.8187740578 -10.8360314942 -8.1681353196 # SOLV-39-TIP3-OH2-OT - 547 39 18 0.417 -17.4036621122 -10.1587961196 -7.7550093183 # SOLV-39-TIP3-H1-HT - 548 39 18 0.417 -17.3831565243 -11.0875560400 -8.9311169238 # SOLV-39-TIP3-H2-HT - 549 40 60 -0.834 -11.0599259537 -15.3814531855 -20.9389002483 # SOLV-40-TIP3-OH2-OT - 550 40 18 0.417 -10.5587581108 -15.0138793316 -20.1746808998 # SOLV-40-TIP3-H1-HT - 551 40 18 0.417 -10.5756704377 -14.9616438723 -21.6892247135 # SOLV-40-TIP3-H2-HT - 552 41 60 -0.834 -20.0008501914 -14.8514534372 -8.7716304262 # SOLV-41-TIP3-OH2-OT - 553 41 18 0.417 -19.9638883782 -14.0602165969 -8.1991572754 # SOLV-41-TIP3-H1-HT - 554 41 18 0.417 -20.9477328573 -14.8494465758 -9.0102497478 # SOLV-41-TIP3-H2-HT - 555 42 60 -0.834 -13.2630192085 -8.9687794286 -17.3649122680 # SOLV-42-TIP3-OH2-OT - 556 42 18 0.417 -12.3663479023 -8.6806157614 -17.1035616723 # SOLV-42-TIP3-H1-HT - 557 42 18 0.417 -13.6201013756 -8.1694402931 -17.7720206097 # SOLV-42-TIP3-H2-HT - 558 43 60 -0.834 -18.6811281175 -8.9783848992 -7.4984224855 # SOLV-43-TIP3-OH2-OT - 559 43 18 0.417 -18.7872928092 -8.6874407543 -8.4242174418 # SOLV-43-TIP3-H1-HT - 560 43 18 0.417 -19.6190391795 -9.1412770739 -7.2326541770 # SOLV-43-TIP3-H2-HT - 561 44 60 -0.834 -7.5763020633 -23.6586131700 -21.4861108213 # SOLV-44-TIP3-OH2-OT - 562 44 18 0.417 -8.1834228447 -23.2519348744 -20.8333927059 # SOLV-44-TIP3-H1-HT - 563 44 18 0.417 -7.0318466622 -22.8923736976 -21.7642631854 # SOLV-44-TIP3-H2-HT - 564 45 60 -0.834 -19.0876239636 -14.9207021616 -19.0746327011 # SOLV-45-TIP3-OH2-OT - 565 45 18 0.417 -19.6278166404 -14.2603103360 -19.5591349925 # SOLV-45-TIP3-H1-HT - 566 45 18 0.417 -19.6355694632 -15.7128747809 -19.1426228528 # SOLV-45-TIP3-H2-HT - 567 46 60 -0.834 -6.0404082465 -9.2080683718 -22.6517488482 # SOLV-46-TIP3-OH2-OT - 568 46 18 0.417 -5.7681888853 -8.2825469806 -22.4892285838 # SOLV-46-TIP3-H1-HT - 569 46 18 0.417 -5.1966363553 -9.6851546353 -22.5368430463 # SOLV-46-TIP3-H2-HT - 570 47 60 -0.834 -22.9721771203 -12.6786331676 -10.1012090618 # SOLV-47-TIP3-OH2-OT - 571 47 18 0.417 -23.4629589936 -12.8136784597 -10.9199558640 # SOLV-47-TIP3-H1-HT - 572 47 18 0.417 -22.9982682659 -13.5710605596 -9.7011147070 # SOLV-47-TIP3-H2-HT - 573 48 60 -0.834 -23.2778811300 -9.8543602193 -13.3187538458 # SOLV-48-TIP3-OH2-OT - 574 48 18 0.417 -22.3479571747 -10.0655671334 -13.4728353106 # SOLV-48-TIP3-H1-HT - 575 48 18 0.417 -23.2006170876 -9.2670944745 -12.5470805725 # SOLV-48-TIP3-H2-HT - 576 49 60 -0.834 -5.2925218065 -9.1276297553 -7.1105231895 # SOLV-49-TIP3-OH2-OT - 577 49 18 0.417 -5.3378497210 -10.0172815784 -7.5161656587 # SOLV-49-TIP3-H1-HT - 578 49 18 0.417 -5.5027574642 -9.3550061243 -6.1866305712 # SOLV-49-TIP3-H2-HT - 579 50 60 -0.834 -14.3394754836 -9.8098971406 -8.7576473892 # SOLV-50-TIP3-OH2-OT - 580 50 18 0.417 -14.4087238596 -8.9765151390 -8.2358668485 # SOLV-50-TIP3-H1-HT - 581 50 18 0.417 -15.2459038314 -10.1613383400 -8.6041637390 # SOLV-50-TIP3-H2-HT - 582 51 60 -0.834 -13.4930489077 -6.0208552419 -18.8819523732 # SOLV-51-TIP3-OH2-OT - 583 51 18 0.417 -13.7535502172 -5.9032989807 -19.8108427686 # SOLV-51-TIP3-H1-HT - 584 51 18 0.417 -13.7778653489 -5.1780034272 -18.4793171352 # SOLV-51-TIP3-H2-HT - 585 52 60 -0.834 -20.1180183993 -7.1133599675 -16.9252267509 # SOLV-52-TIP3-OH2-OT - 586 52 18 0.417 -19.9336047919 -7.4246684545 -16.0107193239 # SOLV-52-TIP3-H1-HT - 587 52 18 0.417 -20.7188735726 -7.8186129433 -17.2384810966 # SOLV-52-TIP3-H2-HT - 588 53 60 -0.834 -10.9362280898 -6.4999239956 -21.9264597024 # SOLV-53-TIP3-OH2-OT - 589 53 18 0.417 -10.3280517644 -7.0808227959 -22.4360904766 # SOLV-53-TIP3-H1-HT - 590 53 18 0.417 -10.6769813166 -6.7069339580 -21.0093270335 # SOLV-53-TIP3-H2-HT - 591 54 60 -0.834 -10.8541315248 -6.6401085722 -19.1610423277 # SOLV-54-TIP3-OH2-OT - 592 54 18 0.417 -11.8111847778 -6.5065348120 -18.9900255954 # SOLV-54-TIP3-H1-HT - 593 54 18 0.417 -10.6128808168 -7.2194140319 -18.4192500815 # SOLV-54-TIP3-H2-HT - 594 55 60 -0.834 -8.2046635073 -17.7100168821 -7.1347621050 # SOLV-55-TIP3-OH2-OT - 595 55 18 0.417 -8.8659843570 -17.4256729042 -7.7846109435 # SOLV-55-TIP3-H1-HT - 596 55 18 0.417 -8.0989826480 -18.6551648095 -7.3709125636 # SOLV-55-TIP3-H2-HT - 597 56 60 -0.834 -20.9690942349 -11.0579945922 -9.2733229013 # SOLV-56-TIP3-OH2-OT - 598 56 18 0.417 -20.7474245773 -11.5594384172 -8.4644601270 # SOLV-56-TIP3-H1-HT - 599 56 18 0.417 -21.7453811926 -11.5727301715 -9.5989365105 # SOLV-56-TIP3-H2-HT - 600 57 60 -0.834 -18.1945518061 -22.8239681978 -13.0188030077 # SOLV-57-TIP3-OH2-OT - 601 57 18 0.417 -19.0227687784 -22.8092198919 -13.5493381825 # SOLV-57-TIP3-H1-HT - 602 57 18 0.417 -18.4610591864 -22.1736874904 -12.3348119447 # SOLV-57-TIP3-H2-HT - 603 58 60 -0.834 -13.5983683494 -22.8592659178 -9.4330641746 # SOLV-58-TIP3-OH2-OT - 604 58 18 0.417 -13.4082450337 -23.6154889064 -8.8696858268 # SOLV-58-TIP3-H1-HT - 605 58 18 0.417 -14.5453879376 -22.9872689588 -9.6402028664 # SOLV-58-TIP3-H2-HT - 606 59 60 -0.834 -10.5628417720 -19.2782081714 -8.8890632991 # SOLV-59-TIP3-OH2-OT - 607 59 18 0.417 -11.1867145297 -19.3530013258 -8.1307845147 # SOLV-59-TIP3-H1-HT - 608 59 18 0.417 -10.5547115360 -18.3187909212 -9.0760760581 # SOLV-59-TIP3-H2-HT - 609 60 60 -0.834 -9.5357065194 -14.5890922156 -23.0794484381 # SOLV-60-TIP3-OH2-OT - 610 60 18 0.417 -9.5038337487 -15.1456975953 -23.8777483384 # SOLV-60-TIP3-H1-HT - 611 60 18 0.417 -8.6348859759 -14.2208605578 -23.0718122401 # SOLV-60-TIP3-H2-HT - 612 61 60 -0.834 -13.6516720929 -20.3675402224 -22.2839181546 # SOLV-61-TIP3-OH2-OT - 613 61 18 0.417 -14.3652560242 -20.6232480601 -21.6714465507 # SOLV-61-TIP3-H1-HT - 614 61 18 0.417 -14.0117301987 -20.7017488670 -23.1316624269 # SOLV-61-TIP3-H2-HT - 615 62 60 -0.834 -18.1782430736 -17.7004292773 -11.8683427960 # SOLV-62-TIP3-OH2-OT - 616 62 18 0.417 -18.8812660233 -17.6501316027 -11.1868878045 # SOLV-62-TIP3-H1-HT - 617 62 18 0.417 -18.1510624534 -16.7714866837 -12.1871180522 # SOLV-62-TIP3-H2-HT - 618 63 60 -0.834 -18.1047570081 -17.6060263205 -16.9723851142 # SOLV-63-TIP3-OH2-OT - 619 63 18 0.417 -19.0763149558 -17.7238127350 -17.0922880555 # SOLV-63-TIP3-H1-HT - 620 63 18 0.417 -17.8092568216 -17.9322692421 -17.8530180723 # SOLV-63-TIP3-H2-HT - 621 64 60 -0.834 -12.7196594541 -17.2876792094 -18.1730951658 # SOLV-64-TIP3-OH2-OT - 622 64 18 0.417 -12.9665331558 -16.4115476931 -18.5438240280 # SOLV-64-TIP3-H1-HT - 623 64 18 0.417 -12.0444779892 -17.5894378891 -18.8125014440 # SOLV-64-TIP3-H2-HT - 624 65 60 -0.834 -13.5728651139 -17.1004997449 -6.9930100675 # SOLV-65-TIP3-OH2-OT - 625 65 18 0.417 -14.0881948794 -17.8669840376 -6.6548466274 # SOLV-65-TIP3-H1-HT - 626 65 18 0.417 -12.7355284543 -17.2271006427 -6.5077564155 # SOLV-65-TIP3-H2-HT - 627 66 60 -0.834 -11.7727544772 -17.8511652444 -15.6235395863 # SOLV-66-TIP3-OH2-OT - 628 66 18 0.417 -12.2094797122 -17.3916750223 -16.3714074390 # SOLV-66-TIP3-H1-HT - 629 66 18 0.417 -11.3728617625 -18.5898392776 -16.1266458335 # SOLV-66-TIP3-H2-HT - 630 67 60 -0.834 -20.4246907085 -17.5817040845 -10.2759472101 # SOLV-67-TIP3-OH2-OT - 631 67 18 0.417 -20.3144348195 -17.1640778565 -9.4095050469 # SOLV-67-TIP3-H1-HT - 632 67 18 0.417 -20.8127626769 -18.4462805375 -10.0396890350 # SOLV-67-TIP3-H2-HT - 633 68 60 -0.834 -16.5977674650 -20.2971822913 -23.4720008661 # SOLV-68-TIP3-OH2-OT - 634 68 18 0.417 -17.1624091035 -20.3708228357 -22.6820995554 # SOLV-68-TIP3-H1-HT - 635 68 18 0.417 -17.2487923463 -20.1167920977 -24.1759046573 # SOLV-68-TIP3-H2-HT - 636 69 60 -0.834 -23.1364293861 -20.0346514100 -16.6582807072 # SOLV-69-TIP3-OH2-OT - 637 69 18 0.417 -22.8667397370 -20.2924621695 -15.7496779431 # SOLV-69-TIP3-H1-HT - 638 69 18 0.417 -22.9090386537 -20.8313979130 -17.1634481280 # SOLV-69-TIP3-H2-HT - 639 70 60 -0.834 -22.4143900837 -19.4438665255 -20.3319356405 # SOLV-70-TIP3-OH2-OT - 640 70 18 0.417 -21.7944055687 -18.9127373014 -20.8642340058 # SOLV-70-TIP3-H1-HT - 641 70 18 0.417 -23.1092462841 -19.6098044213 -20.9950479551 # SOLV-70-TIP3-H2-HT - 642 71 60 -0.834 -12.4064131580 -16.2805027265 -11.0023547485 # SOLV-71-TIP3-OH2-OT - 643 71 18 0.417 -12.0556692507 -16.9014063754 -11.6867450592 # SOLV-71-TIP3-H1-HT - 644 71 18 0.417 -13.0206714812 -16.8807238830 -10.5281240067 # SOLV-71-TIP3-H2-HT - 645 72 60 -0.834 -15.2110227109 -20.1287654461 -15.9965534835 # SOLV-72-TIP3-OH2-OT - 646 72 18 0.417 -16.1251266354 -20.1699145454 -15.6503334059 # SOLV-72-TIP3-H1-HT - 647 72 18 0.417 -14.7072077256 -20.5666574108 -15.2793729591 # SOLV-72-TIP3-H2-HT - 648 73 60 -0.834 -20.6571459454 -18.3135019421 -17.4061415244 # SOLV-73-TIP3-OH2-OT - 649 73 18 0.417 -21.4983663897 -18.0352627413 -17.8303583664 # SOLV-73-TIP3-H1-HT - 650 73 18 0.417 -20.5280735484 -19.2164300686 -17.7562665907 # SOLV-73-TIP3-H2-HT - 651 74 60 -0.834 -17.4272142267 -18.5829422578 -19.3988270672 # SOLV-74-TIP3-OH2-OT - 652 74 18 0.417 -16.4506781685 -18.5640402407 -19.3771133471 # SOLV-74-TIP3-H1-HT - 653 74 18 0.417 -17.6486424335 -18.0319086550 -20.1843418809 # SOLV-74-TIP3-H2-HT - 654 75 60 -0.834 -11.2263302265 -20.6921330085 -12.7506047818 # SOLV-75-TIP3-OH2-OT - 655 75 18 0.417 -11.7347815516 -20.6933855150 -11.9107575211 # SOLV-75-TIP3-H1-HT - 656 75 18 0.417 -11.8757367318 -21.0907990320 -13.3526545873 # SOLV-75-TIP3-H2-HT - 657 76 60 -0.834 -18.2279601980 -17.3481995221 -21.6755450041 # SOLV-76-TIP3-OH2-OT - 658 76 18 0.417 -18.9616171650 -17.5311536450 -22.2771224988 # SOLV-76-TIP3-H1-HT - 659 76 18 0.417 -17.5391753077 -16.9710160476 -22.2597089085 # SOLV-76-TIP3-H2-HT - 660 77 60 -0.834 -20.3495172315 -12.6625471119 -6.9903199407 # SOLV-77-TIP3-OH2-OT - 661 77 18 0.417 -19.7065064881 -12.6182696512 -6.2585500507 # SOLV-77-TIP3-H1-HT - 662 77 18 0.417 -21.1977428847 -12.6491149384 -6.5018117901 # SOLV-77-TIP3-H2-HT - 663 78 60 -0.834 -14.4874069340 -17.2366848281 -14.1321393274 # SOLV-78-TIP3-OH2-OT - 664 78 18 0.417 -13.8102928352 -17.7897045804 -14.5473798259 # SOLV-78-TIP3-H1-HT - 665 78 18 0.417 -14.8251402923 -17.8273285342 -13.4254549067 # SOLV-78-TIP3-H2-HT - 666 79 60 -0.834 -19.4202871698 -20.8749288770 -17.6666381886 # SOLV-79-TIP3-OH2-OT - 667 79 18 0.417 -20.0398044344 -21.5940141558 -17.4093298577 # SOLV-79-TIP3-H1-HT - 668 79 18 0.417 -18.8269329051 -21.3358646677 -18.2722431741 # SOLV-79-TIP3-H2-HT - 669 80 60 -0.834 -15.5888282180 -18.5921701835 -11.8850616556 # SOLV-80-TIP3-OH2-OT - 670 80 18 0.417 -16.4802933156 -18.1915224455 -11.8090499608 # SOLV-80-TIP3-H1-HT - 671 80 18 0.417 -15.1345526267 -18.2791524932 -11.0759380920 # SOLV-80-TIP3-H2-HT - 672 81 60 -0.834 -15.1562941209 -12.8643967615 -19.9892659641 # SOLV-81-TIP3-OH2-OT - 673 81 18 0.417 -15.9106724306 -13.2745267153 -20.4639386351 # SOLV-81-TIP3-H1-HT - 674 81 18 0.417 -15.5830339949 -12.6528759663 -19.1255046583 # SOLV-81-TIP3-H2-HT - 675 82 60 -0.834 -8.0282327864 -13.3853449593 -11.5208147630 # SOLV-82-TIP3-OH2-OT - 676 82 18 0.417 -7.4611365068 -12.8739459892 -12.1331936969 # SOLV-82-TIP3-H1-HT - 677 82 18 0.417 -8.8066180536 -13.5917442138 -12.0837092652 # SOLV-82-TIP3-H2-HT - 678 83 60 -0.834 -10.9617686231 -20.1034241264 -21.7918167641 # SOLV-83-TIP3-OH2-OT - 679 83 18 0.417 -11.9047764793 -20.1716056201 -22.0659419202 # SOLV-83-TIP3-H1-HT - 680 83 18 0.417 -10.9533750971 -19.2487328328 -21.3203272216 # SOLV-83-TIP3-H2-HT - 681 84 60 -0.834 -13.5358097842 -12.4570320747 -8.9124960032 # SOLV-84-TIP3-OH2-OT - 682 84 18 0.417 -13.5897862207 -12.8267593779 -8.0235531321 # SOLV-84-TIP3-H1-HT - 683 84 18 0.417 -13.8957550712 -11.5573369878 -8.7915088647 # SOLV-84-TIP3-H2-HT - 684 85 60 -0.834 -10.7135261593 -17.9757558687 -20.0370546446 # SOLV-85-TIP3-OH2-OT - 685 85 18 0.417 -9.8141773894 -18.0466498662 -19.6636288780 # SOLV-85-TIP3-H1-HT - 686 85 18 0.417 -10.7275239016 -17.0639631499 -20.3937367079 # SOLV-85-TIP3-H2-HT - 687 86 60 -0.834 -19.7928983951 -13.2802192913 -14.3531500017 # SOLV-86-TIP3-OH2-OT - 688 86 18 0.417 -19.2481460106 -13.4476366761 -15.1500886921 # SOLV-86-TIP3-H1-HT - 689 86 18 0.417 -19.5454143236 -14.0328092324 -13.7959584548 # SOLV-86-TIP3-H2-HT - 690 87 60 -0.834 -13.0554694063 -11.2896089152 -20.7535607591 # SOLV-87-TIP3-OH2-OT - 691 87 18 0.417 -13.4410993986 -10.3920677080 -20.6281293549 # SOLV-87-TIP3-H1-HT - 692 87 18 0.417 -13.8144457164 -11.8647691640 -20.5147234048 # SOLV-87-TIP3-H2-HT - 693 88 60 -0.834 -22.8095057250 -15.1735874304 -8.8835692705 # SOLV-88-TIP3-OH2-OT - 694 88 18 0.417 -22.7335510915 -15.3156884387 -7.9173271644 # SOLV-88-TIP3-H1-HT - 695 88 18 0.417 -23.4630589209 -15.8441939292 -9.1391317506 # SOLV-88-TIP3-H2-HT - 696 89 60 -0.834 -15.7206912899 -15.2737664029 -6.7972816958 # SOLV-89-TIP3-OH2-OT - 697 89 18 0.417 -16.3405470675 -15.6814036036 -7.4268807126 # SOLV-89-TIP3-H1-HT - 698 89 18 0.417 -14.9004489441 -15.7761609268 -6.9864597063 # SOLV-89-TIP3-H2-HT - 699 90 60 -0.834 -11.4885573513 -9.7472327077 -8.8922011180 # SOLV-90-TIP3-OH2-OT - 700 90 18 0.417 -12.4562412507 -9.8602331327 -8.9643723776 # SOLV-90-TIP3-H1-HT - 701 90 18 0.417 -11.3971737765 -9.6940296712 -7.9141137704 # SOLV-90-TIP3-H2-HT - 702 91 60 -0.834 -5.9944217086 -17.4941242536 -20.4316168272 # SOLV-91-TIP3-OH2-OT - 703 91 18 0.417 -6.5177387292 -17.6581289964 -21.2500293174 # SOLV-91-TIP3-H1-HT - 704 91 18 0.417 -5.7592807691 -16.5570197978 -20.6206795109 # SOLV-91-TIP3-H2-HT - 705 92 60 -0.834 -5.5424919515 -11.8129301480 -7.7667293231 # SOLV-92-TIP3-OH2-OT - 706 92 18 0.417 -6.4598465659 -11.7732643061 -8.1168229111 # SOLV-92-TIP3-H1-HT - 707 92 18 0.417 -5.0560064226 -12.0448894355 -8.5915415769 # SOLV-92-TIP3-H2-HT - 708 93 60 -0.834 -7.2666236741 -9.0291707523 -20.0304488770 # SOLV-93-TIP3-OH2-OT - 709 93 18 0.417 -7.8803813417 -9.7052533181 -19.7080941927 # SOLV-93-TIP3-H1-HT - 710 93 18 0.417 -7.1048243294 -9.3032526062 -20.9491422269 # SOLV-93-TIP3-H2-HT - 711 94 60 -0.834 -10.1730879263 -14.0906815474 -13.2589460802 # SOLV-94-TIP3-OH2-OT - 712 94 18 0.417 -11.1311265299 -14.2348250417 -13.3802096964 # SOLV-94-TIP3-H1-HT - 713 94 18 0.417 -9.8226798613 -14.8802446562 -13.7224855454 # SOLV-94-TIP3-H2-HT - 714 95 60 -0.834 -17.4869990850 -9.8217861685 -16.8078794318 # SOLV-95-TIP3-OH2-OT - 715 95 18 0.417 -17.2554577433 -8.9294989343 -17.1311457521 # SOLV-95-TIP3-H1-HT - 716 95 18 0.417 -18.4496127208 -9.7962961139 -16.8611583657 # SOLV-95-TIP3-H2-HT - 717 96 60 -0.834 -21.7265062134 -15.2308895566 -22.0025201448 # SOLV-96-TIP3-OH2-OT - 718 96 18 0.417 -21.2137651924 -14.5442227932 -21.5247866651 # SOLV-96-TIP3-H1-HT - 719 96 18 0.417 -22.5705754272 -14.7877334380 -22.1231130989 # SOLV-96-TIP3-H2-HT - 720 97 60 -0.834 -16.5471765163 -12.2264212616 -17.7480097064 # SOLV-97-TIP3-OH2-OT - 721 97 18 0.417 -16.7640185079 -11.3459644987 -17.3801450514 # SOLV-97-TIP3-H1-HT - 722 97 18 0.417 -17.1365271485 -12.8016507427 -17.2217345774 # SOLV-97-TIP3-H2-HT - 723 98 60 -0.834 -15.5562248951 -7.8353079133 -10.8729718556 # SOLV-98-TIP3-OH2-OT - 724 98 18 0.417 -15.2171470641 -6.9902987889 -10.5321247166 # SOLV-98-TIP3-H1-HT - 725 98 18 0.417 -14.9622372314 -8.4709504356 -10.4459510274 # SOLV-98-TIP3-H2-HT - 726 99 60 -0.834 -17.5427710663 -7.1055452986 -17.8590805486 # SOLV-99-TIP3-OH2-OT - 727 99 18 0.417 -18.4811659112 -6.9984185038 -17.5956061698 # SOLV-99-TIP3-H1-HT - 728 99 18 0.417 -17.1573738016 -6.2629827034 -17.5260476781 # SOLV-99-TIP3-H2-HT - 729 100 60 -0.834 -12.4158284011 -12.0770910927 -11.3601378443 # SOLV-100-TIP3-OH2-OT - 730 100 18 0.417 -12.7931207388 -12.2837567928 -10.4723780658 # SOLV-100-TIP3-H1-HT - 731 100 18 0.417 -11.8828998804 -12.8663089526 -11.5251278497 # SOLV-100-TIP3-H2-HT - 732 101 60 -0.834 -9.6560885852 -11.0049770733 -22.4356711003 # SOLV-101-TIP3-OH2-OT - 733 101 18 0.417 -9.4884536587 -11.4098658450 -21.5595642627 # SOLV-101-TIP3-H1-HT - 734 101 18 0.417 -10.5871455335 -11.2639366228 -22.6056453175 # SOLV-101-TIP3-H2-HT - 735 102 60 -0.834 -5.2875295761 -6.5914233801 -22.0765959913 # SOLV-102-TIP3-OH2-OT - 736 102 18 0.417 -4.7017755372 -5.8255583303 -21.9201118672 # SOLV-102-TIP3-H1-HT - 737 102 18 0.417 -6.1486555876 -6.1806514966 -21.8459013130 # SOLV-102-TIP3-H2-HT - 738 103 60 -0.834 -21.2012707707 -20.3633154633 -9.4906079320 # SOLV-103-TIP3-OH2-OT - 739 103 18 0.417 -22.0436334655 -20.0799695897 -9.0810972310 # SOLV-103-TIP3-H1-HT - 740 103 18 0.417 -21.0989722508 -21.2245571240 -9.0521232056 # SOLV-103-TIP3-H2-HT - 741 104 60 -0.834 -8.8257780284 -12.3302651042 -20.0370616817 # SOLV-104-TIP3-OH2-OT - 742 104 18 0.417 -9.2212378763 -13.0882111002 -19.5633564808 # SOLV-104-TIP3-H1-HT - 743 104 18 0.417 -7.8775621457 -12.5110641360 -19.8898743632 # SOLV-104-TIP3-H2-HT - 744 105 60 -0.834 -21.7471142511 -8.5556036525 -11.2312774290 # SOLV-105-TIP3-OH2-OT - 745 105 18 0.417 -21.4145061385 -9.3522524182 -10.7850548888 # SOLV-105-TIP3-H1-HT - 746 105 18 0.417 -21.7390816029 -7.9127241227 -10.5116676438 # SOLV-105-TIP3-H2-HT - 747 106 60 -0.834 -15.2334782408 -10.2326490515 -23.2216588872 # SOLV-106-TIP3-OH2-OT - 748 106 18 0.417 -16.0027166428 -10.3306996427 -23.7998011493 # SOLV-106-TIP3-H1-HT - 749 106 18 0.417 -15.6663304182 -10.3384333492 -22.3525337174 # SOLV-106-TIP3-H2-HT - 750 107 60 -0.834 -17.0302625736 -10.3400712831 -21.0300476902 # SOLV-107-TIP3-OH2-OT - 751 107 18 0.417 -16.6699101399 -10.7708748194 -20.2417799415 # SOLV-107-TIP3-H1-HT - 752 107 18 0.417 -16.9524889100 -9.3909663864 -20.7937529638 # SOLV-107-TIP3-H2-HT - 753 108 60 -0.834 -20.5479579194 -13.1665682029 -20.6694228632 # SOLV-108-TIP3-OH2-OT - 754 108 18 0.417 -21.2365563512 -12.6723160379 -20.1640543968 # SOLV-108-TIP3-H1-HT - 755 108 18 0.417 -20.1491509290 -12.4055883115 -21.1402212454 # SOLV-108-TIP3-H2-HT - 756 109 60 -0.834 -12.5547874863 -20.4972136091 -10.3304601093 # SOLV-109-TIP3-OH2-OT - 757 109 18 0.417 -11.7678087270 -20.3173503029 -9.7798037337 # SOLV-109-TIP3-H1-HT - 758 109 18 0.417 -12.8755472810 -21.3587063408 -9.9755303923 # SOLV-109-TIP3-H2-HT - 759 110 60 -0.834 -11.6991364249 -21.1400079909 -19.1635032458 # SOLV-110-TIP3-OH2-OT - 760 110 18 0.417 -11.6417791882 -20.6708984345 -20.0147760887 # SOLV-110-TIP3-H1-HT - 761 110 18 0.417 -11.2602746932 -20.5097126209 -18.5494898476 # SOLV-110-TIP3-H2-HT - 762 111 60 -0.834 -14.1090136288 -8.7851476481 -20.5134238963 # SOLV-111-TIP3-OH2-OT - 763 111 18 0.417 -15.0189559841 -8.4379544553 -20.4253984886 # SOLV-111-TIP3-H1-HT - 764 111 18 0.417 -13.6244532763 -7.9758910207 -20.7170871671 # SOLV-111-TIP3-H2-HT - 765 112 60 -0.834 -14.7960794941 -19.0643249030 -18.5148675815 # SOLV-112-TIP3-OH2-OT - 766 112 18 0.417 -14.0709989895 -18.4158902908 -18.3861260133 # SOLV-112-TIP3-H1-HT - 767 112 18 0.417 -14.9970334988 -19.3046354666 -17.5848356520 # SOLV-112-TIP3-H2-HT - 768 113 60 -0.834 -13.9297557865 -18.1282948403 -9.6750554997 # SOLV-113-TIP3-OH2-OT - 769 113 18 0.417 -13.7947580408 -17.9525461260 -8.7246080395 # SOLV-113-TIP3-H1-HT - 770 113 18 0.417 -13.5378493756 -19.0210878716 -9.7925276923 # SOLV-113-TIP3-H2-HT - 771 114 60 -0.834 -13.8363679553 -22.0163419517 -17.6966092846 # SOLV-114-TIP3-OH2-OT - 772 114 18 0.417 -14.0695407425 -21.2404463821 -17.1507165640 # SOLV-114-TIP3-H1-HT - 773 114 18 0.417 -13.1359288470 -21.6472104877 -18.2828397784 # SOLV-114-TIP3-H2-HT - 774 115 60 -0.834 -16.6214859951 -7.7073068528 -20.3659048513 # SOLV-115-TIP3-OH2-OT - 775 115 18 0.417 -16.7222736271 -6.8781415306 -20.8752762289 # SOLV-115-TIP3-H1-HT - 776 115 18 0.417 -16.9441926084 -7.4366807130 -19.4756022075 # SOLV-115-TIP3-H2-HT - 777 116 60 -0.834 -18.0080212690 -20.7508469292 -21.0379501413 # SOLV-116-TIP3-OH2-OT - 778 116 18 0.417 -18.0525068990 -20.0098202318 -20.4011953086 # SOLV-116-TIP3-H1-HT - 779 116 18 0.417 -17.1300046392 -21.1182326083 -20.7981496981 # SOLV-116-TIP3-H2-HT - 780 117 60 -0.834 -8.0851086204 -20.1786944360 -8.4497440908 # SOLV-117-TIP3-OH2-OT - 781 117 18 0.417 -9.0354480070 -19.9562005438 -8.5586844085 # SOLV-117-TIP3-H1-HT - 782 117 18 0.417 -7.9484923039 -20.6131403128 -9.3171343375 # SOLV-117-TIP3-H2-HT - 783 118 60 -0.834 -9.4079127163 -16.4787175663 -14.5971446303 # SOLV-118-TIP3-OH2-OT - 784 118 18 0.417 -10.2575615211 -16.9104987811 -14.7993919733 # SOLV-118-TIP3-H1-HT - 785 118 18 0.417 -8.9570839895 -17.1744514434 -14.0695037368 # SOLV-118-TIP3-H2-HT - 786 119 60 -0.834 -19.6073529745 -11.0112742592 -22.1240916690 # SOLV-119-TIP3-OH2-OT - 787 119 18 0.417 -18.8528966018 -10.5502466875 -21.7073064758 # SOLV-119-TIP3-H1-HT - 788 119 18 0.417 -19.1217411976 -11.5741148337 -22.7554806809 # SOLV-119-TIP3-H2-HT - 789 120 60 -0.834 -21.4249182529 -17.8716572065 -22.4923938948 # SOLV-120-TIP3-OH2-OT - 790 120 18 0.417 -21.4411613897 -16.9245479248 -22.2219015304 # SOLV-120-TIP3-H1-HT - 791 120 18 0.417 -22.1319539877 -17.8699499854 -23.1495376797 # SOLV-120-TIP3-H2-HT - 792 121 60 -0.834 -8.2186592435 -7.0113030328 -12.7450480482 # SOLV-121-TIP3-OH2-OT - 793 121 18 0.417 -8.3742728833 -6.3407828775 -13.4472981441 # SOLV-121-TIP3-H1-HT - 794 121 18 0.417 -7.2385058189 -6.9774178264 -12.6845533629 # SOLV-121-TIP3-H2-HT - 795 122 60 -0.834 -20.6582240374 -23.0640208332 -14.1319374311 # SOLV-122-TIP3-OH2-OT - 796 122 18 0.417 -20.8152258512 -22.9907173294 -15.0976598503 # SOLV-122-TIP3-H1-HT - 797 122 18 0.417 -20.8501353507 -24.0003048604 -13.9725614218 # SOLV-122-TIP3-H2-HT - 798 123 60 -0.834 -21.8520354189 -9.0170284719 -18.1530960963 # SOLV-123-TIP3-OH2-OT - 799 123 18 0.417 -22.5138020329 -8.6303621888 -17.5499741244 # SOLV-123-TIP3-H1-HT - 800 123 18 0.417 -21.8976118701 -8.4440196991 -18.9405137266 # SOLV-123-TIP3-H2-HT - 801 124 60 -0.834 -22.1020920283 -6.0146109849 -6.4434174064 # SOLV-124-TIP3-OH2-OT - 802 124 18 0.417 -21.4771484090 -6.2063315379 -5.7112585395 # SOLV-124-TIP3-H1-HT - 803 124 18 0.417 -22.7478095881 -6.7163907375 -6.2942741268 # SOLV-124-TIP3-H2-HT - 804 125 60 -0.834 -18.1535317479 -7.8474653343 -5.0634315600 # SOLV-125-TIP3-OH2-OT - 805 125 18 0.417 -17.3002110288 -8.2644706502 -4.8868554425 # SOLV-125-TIP3-H1-HT - 806 125 18 0.417 -18.3477101375 -8.2161950204 -5.9509504396 # SOLV-125-TIP3-H2-HT - 807 126 60 -0.834 -13.3555038053 -8.1898424986 -23.5773994114 # SOLV-126-TIP3-OH2-OT - 808 126 18 0.417 -14.0509424842 -8.8821066676 -23.5004690539 # SOLV-126-TIP3-H1-HT - 809 126 18 0.417 -12.5615700268 -8.7391174380 -23.5133877331 # SOLV-126-TIP3-H2-HT - 810 127 60 -0.834 -11.3103060506 -9.2053461528 -6.2705094400 # SOLV-127-TIP3-OH2-OT - 811 127 18 0.417 -11.5857749673 -10.0062417997 -5.7702790818 # SOLV-127-TIP3-H1-HT - 812 127 18 0.417 -10.6684135553 -8.8043466550 -5.6521561902 # SOLV-127-TIP3-H2-HT - 813 128 60 -0.834 -9.3221452620 -8.4004226329 -23.0856272484 # SOLV-128-TIP3-OH2-OT - 814 128 18 0.417 -9.5272665719 -9.3173481667 -22.8040555266 # SOLV-128-TIP3-H1-HT - 815 128 18 0.417 -8.3916298308 -8.4894839614 -23.3142128621 # SOLV-128-TIP3-H2-HT - 816 129 60 -0.834 -22.9141893304 -12.7794323734 -5.8243785729 # SOLV-129-TIP3-OH2-OT - 817 129 18 0.417 -22.8576402031 -13.7202395066 -6.0636172684 # SOLV-129-TIP3-H1-HT - 818 129 18 0.417 -23.8739870769 -12.6142732030 -5.9953218428 # SOLV-129-TIP3-H2-HT - 819 130 60 -0.834 -18.0327751119 -12.8963091206 -23.4284133423 # SOLV-130-TIP3-OH2-OT - 820 130 18 0.417 -17.8156240136 -13.1700544473 -22.5165451959 # SOLV-130-TIP3-H1-HT - 821 130 18 0.417 -17.5669151742 -13.5905388180 -23.9285886560 # SOLV-130-TIP3-H2-HT - 822 131 60 -0.834 -16.0630187125 -12.4974334892 -6.1635143577 # SOLV-131-TIP3-OH2-OT - 823 131 18 0.417 -16.2916770760 -12.0399595285 -7.0031061464 # SOLV-131-TIP3-H1-HT - 824 131 18 0.417 -15.8486925339 -13.4041822986 -6.4659056247 # SOLV-131-TIP3-H2-HT - 825 132 60 -0.834 -12.1735410161 -11.4709439282 -23.4870929392 # SOLV-132-TIP3-OH2-OT - 826 132 18 0.417 -12.7466830288 -11.3933491751 -22.6971381388 # SOLV-132-TIP3-H1-HT - 827 132 18 0.417 -12.7762209059 -11.8335665669 -24.1419408304 # SOLV-132-TIP3-H2-HT - 828 133 60 -0.834 -10.3281161020 -12.5643528756 -8.5704630258 # SOLV-133-TIP3-OH2-OT - 829 133 18 0.417 -9.4320982442 -12.2342300430 -8.7761865394 # SOLV-133-TIP3-H1-HT - 830 133 18 0.417 -10.8844062842 -11.8192773521 -8.8396631580 # SOLV-133-TIP3-H2-HT - 831 134 60 -0.834 -22.1224087331 -15.4985087834 -6.2128954544 # SOLV-134-TIP3-OH2-OT - 832 134 18 0.417 -21.3341199657 -16.0389495827 -6.3539695570 # SOLV-134-TIP3-H1-HT - 833 134 18 0.417 -22.0779014022 -15.3661587878 -5.2407591564 # SOLV-134-TIP3-H2-HT - 834 135 60 -0.834 -17.2715971120 -14.1891805512 -21.1371541157 # SOLV-135-TIP3-OH2-OT - 835 135 18 0.417 -17.7955107362 -14.6018359310 -20.4215869895 # SOLV-135-TIP3-H1-HT - 836 135 18 0.417 -16.9075217802 -14.9717497756 -21.6074344252 # SOLV-135-TIP3-H2-HT - 837 136 60 -0.834 -17.7834202480 -16.4821248402 -8.7336535759 # SOLV-136-TIP3-OH2-OT - 838 136 18 0.417 -18.5084707291 -15.8198491574 -8.7693168136 # SOLV-136-TIP3-H1-HT - 839 136 18 0.417 -17.1367537686 -16.1040416517 -9.3747893961 # SOLV-136-TIP3-H2-HT - 840 137 60 -0.834 -16.1037461687 -16.0210271756 -22.8447618911 # SOLV-137-TIP3-OH2-OT - 841 137 18 0.417 -16.0541619572 -16.0849800559 -23.8154367173 # SOLV-137-TIP3-H1-HT - 842 137 18 0.417 -15.1516439697 -16.1254093500 -22.6099261798 # SOLV-137-TIP3-H2-HT - 843 138 60 -0.834 -12.6521821531 -13.8469706534 -5.5258815960 # SOLV-138-TIP3-OH2-OT - 844 138 18 0.417 -11.9460340847 -14.3577926129 -5.9463945112 # SOLV-138-TIP3-H1-HT - 845 138 18 0.417 -13.0440832733 -14.5168244735 -4.9348644004 # SOLV-138-TIP3-H2-HT - 846 139 60 -0.834 -6.8719069547 -13.7620709352 -23.5313004776 # SOLV-139-TIP3-OH2-OT - 847 139 18 0.417 -6.6150136244 -13.9397632917 -24.4460598006 # SOLV-139-TIP3-H1-HT - 848 139 18 0.417 -7.0505989380 -12.8112485966 -23.5480055875 # SOLV-139-TIP3-H2-HT - 849 140 60 -0.834 -17.2829937792 -18.9861132204 -7.8527918562 # SOLV-140-TIP3-OH2-OT - 850 140 18 0.417 -17.1840591924 -19.5527389612 -8.6452103739 # SOLV-140-TIP3-H1-HT - 851 140 18 0.417 -17.4353730447 -18.1019143272 -8.2601765192 # SOLV-140-TIP3-H2-HT - 852 141 60 -0.834 -16.9496081884 -20.5072191604 -10.2067345461 # SOLV-141-TIP3-OH2-OT - 853 141 18 0.417 -16.4170848946 -20.0413564911 -10.8794584758 # SOLV-141-TIP3-H1-HT - 854 141 18 0.417 -17.8155274914 -20.5899070170 -10.6622712283 # SOLV-141-TIP3-H2-HT - 855 142 60 -0.834 -15.7940477988 -15.3479303696 -10.1356435890 # SOLV-142-TIP3-OH2-OT - 856 142 18 0.417 -14.8366205119 -15.2921092287 -10.2269498769 # SOLV-142-TIP3-H1-HT - 857 142 18 0.417 -16.0984010090 -14.5217423431 -10.5680834010 # SOLV-142-TIP3-H2-HT - 858 143 60 -0.834 -11.2902490801 -17.4956980088 -5.3129614771 # SOLV-143-TIP3-OH2-OT - 859 143 18 0.417 -11.1434565358 -18.4538001574 -5.2650675810 # SOLV-143-TIP3-H1-HT - 860 143 18 0.417 -10.3894019205 -17.1663581981 -5.4470259112 # SOLV-143-TIP3-H2-HT - 861 144 60 -0.834 -9.8475771464 -14.6833583087 -6.9797514454 # SOLV-144-TIP3-OH2-OT - 862 144 18 0.417 -10.1274354841 -13.8928930718 -7.4997141279 # SOLV-144-TIP3-H1-HT - 863 144 18 0.417 -8.8724654946 -14.6167088060 -7.0825380052 # SOLV-144-TIP3-H2-HT - 864 145 60 -0.834 -18.9129979165 -18.3582908134 -5.6631931972 # SOLV-145-TIP3-OH2-OT - 865 145 18 0.417 -19.7463600674 -18.8539949712 -5.8028309228 # SOLV-145-TIP3-H1-HT - 866 145 18 0.417 -18.4477235483 -18.5074620095 -6.5117315449 # SOLV-145-TIP3-H2-HT - 867 146 60 -0.834 -16.2998998153 -23.1874619715 -10.0068857985 # SOLV-146-TIP3-OH2-OT - 868 146 18 0.417 -16.4563310539 -22.2182568156 -9.9841243281 # SOLV-146-TIP3-H1-HT - 869 146 18 0.417 -17.1760739358 -23.5071047621 -10.2544204006 # SOLV-146-TIP3-H2-HT - 870 147 60 -0.834 -15.0298993940 -19.2781224425 -6.3036196804 # SOLV-147-TIP3-OH2-OT - 871 147 18 0.417 -15.4579324933 -19.6355564668 -5.5044540571 # SOLV-147-TIP3-H1-HT - 872 147 18 0.417 -15.8158184055 -19.2099457111 -6.8885110314 # SOLV-147-TIP3-H2-HT - 873 148 60 -0.834 -12.3174171647 -19.8818511815 -6.9418082924 # SOLV-148-TIP3-OH2-OT - 874 148 18 0.417 -13.2633442810 -19.9091341778 -6.6974984831 # SOLV-148-TIP3-H1-HT - 875 148 18 0.417 -11.9395072179 -20.6028167940 -6.4014780621 # SOLV-148-TIP3-H2-HT - 876 149 60 -0.834 -10.7513424777 -21.5117477091 -5.1984476055 # SOLV-149-TIP3-OH2-OT - 877 149 18 0.417 -11.2208949234 -22.3626851125 -5.1332746609 # SOLV-149-TIP3-H1-HT - 878 149 18 0.417 -10.9108734847 -21.1169667187 -4.3142754085 # SOLV-149-TIP3-H2-HT - 879 150 60 -0.834 -20.9832254492 -20.1555674641 -6.0158853046 # SOLV-150-TIP3-OH2-OT - 880 150 18 0.417 -20.7973170305 -20.9480106948 -6.5523000287 # SOLV-150-TIP3-H1-HT - 881 150 18 0.417 -20.8786129438 -20.5254333603 -5.1101831825 # SOLV-150-TIP3-H2-HT - 882 151 60 -0.834 -15.3303815729 -22.2089737686 -5.1279098698 # SOLV-151-TIP3-OH2-OT - 883 151 18 0.417 -15.4688168448 -22.7999211186 -5.8739108639 # SOLV-151-TIP3-H1-HT - 884 151 18 0.417 -16.1265433558 -21.6368510550 -5.1253661465 # SOLV-151-TIP3-H2-HT - 885 152 60 -0.834 -16.2173892171 -5.2688836378 -21.7552744165 # SOLV-152-TIP3-OH2-OT - 886 152 18 0.417 -15.2579068569 -5.4630381105 -21.7887285392 # SOLV-152-TIP3-H1-HT - 887 152 18 0.417 -16.2425481273 -4.4121714302 -21.3047564870 # SOLV-152-TIP3-H2-HT - 888 153 60 -0.834 -22.1705204667 -10.0816168704 -22.7180857433 # SOLV-153-TIP3-OH2-OT - 889 153 18 0.417 -21.3137650797 -10.3932310355 -22.3689083306 # SOLV-153-TIP3-H1-HT - 890 153 18 0.417 -22.6441649245 -10.8963665140 -22.8912592732 # SOLV-153-TIP3-H2-HT - 891 154 60 -0.834 -22.9023416772 -7.8162747888 -15.6158993442 # SOLV-154-TIP3-OH2-OT - 892 154 18 0.417 -23.4109533581 -8.4136324873 -15.0512181238 # SOLV-154-TIP3-H1-HT - 893 154 18 0.417 -22.5316932212 -7.2114353135 -14.9491977267 # SOLV-154-TIP3-H2-HT - 894 155 60 -0.834 -5.4978282191 -6.7701490442 -12.3434057852 # SOLV-155-TIP3-OH2-OT - 895 155 18 0.417 -5.4337047899 -6.3899515656 -11.4535593630 # SOLV-155-TIP3-H1-HT - 896 155 18 0.417 -4.6998452975 -6.4087253009 -12.7607439204 # SOLV-155-TIP3-H2-HT - 897 156 60 -0.834 -6.0721189010 -7.2081547495 -9.4462368913 # SOLV-156-TIP3-OH2-OT - 898 156 18 0.417 -6.6697348031 -7.7878634648 -9.9596697750 # SOLV-156-TIP3-H1-HT - 899 156 18 0.417 -5.4966216433 -7.8564325353 -9.0133043736 # SOLV-156-TIP3-H2-HT - 900 157 60 -0.834 -7.6065900511 -11.3247943051 -4.9313109798 # SOLV-157-TIP3-OH2-OT - 901 157 18 0.417 -8.4136834451 -11.1904312516 -4.3973273622 # SOLV-157-TIP3-H1-HT - 902 157 18 0.417 -7.0033025581 -10.6392176635 -4.5805672863 # SOLV-157-TIP3-H2-HT - 903 158 60 -0.834 -6.1172850121 -13.1028600745 -19.5580390006 # SOLV-158-TIP3-OH2-OT - 904 158 18 0.417 -5.3608147068 -12.4933906745 -19.4368223071 # SOLV-158-TIP3-H1-HT - 905 158 18 0.417 -5.9827346583 -13.7263260969 -18.8097743513 # SOLV-158-TIP3-H2-HT - 906 159 60 -0.834 -5.6704431630 -15.0298286628 -17.6211108022 # SOLV-159-TIP3-OH2-OT - 907 159 18 0.417 -6.5347709338 -15.3776610568 -17.3111864845 # SOLV-159-TIP3-H1-HT - 908 159 18 0.417 -5.1689399351 -14.9319477030 -16.7842378688 # SOLV-159-TIP3-H2-HT - 909 160 60 -0.834 -5.7656350344 -12.0477491315 -12.4841450249 # SOLV-160-TIP3-OH2-OT - 910 160 18 0.417 -5.2165109566 -12.7638642817 -12.8729174707 # SOLV-160-TIP3-H1-HT - 911 160 18 0.417 -5.4592688071 -11.2650912590 -12.9838505073 # SOLV-160-TIP3-H2-HT - 912 161 60 -0.834 -7.8758235500 -9.2159152270 -10.4503498304 # SOLV-161-TIP3-OH2-OT - 913 161 18 0.417 -8.8079896283 -9.0025363274 -10.5750294309 # SOLV-161-TIP3-H1-HT - 914 161 18 0.417 -7.6820252639 -9.5197814815 -11.3584180650 # SOLV-161-TIP3-H2-HT - 915 162 60 -0.834 -5.4920441072 -14.9873804136 -21.4279019211 # SOLV-162-TIP3-OH2-OT - 916 162 18 0.417 -6.0185479913 -14.6925401638 -22.1996273503 # SOLV-162-TIP3-H1-HT - 917 162 18 0.417 -5.7569972012 -14.3061510839 -20.7713084540 # SOLV-162-TIP3-H2-HT - 918 163 60 -0.834 -7.2161315026 -17.7373786596 -22.8527260416 # SOLV-163-TIP3-OH2-OT - 919 163 18 0.417 -6.8792047171 -17.4443891365 -23.7060842948 # SOLV-163-TIP3-H1-HT - 920 163 18 0.417 -7.5054795858 -18.6553924372 -23.0466873293 # SOLV-163-TIP3-H2-HT - 921 164 60 -0.834 -8.1324484114 -16.1885040555 -17.0456580446 # SOLV-164-TIP3-OH2-OT - 922 164 18 0.417 -8.1886062889 -17.1241881003 -17.3015205680 # SOLV-164-TIP3-H1-HT - 923 164 18 0.417 -8.5289761153 -16.1991216877 -16.1462316399 # SOLV-164-TIP3-H2-HT - 924 165 60 -0.834 -23.2578239021 -14.1445511109 -13.0607673341 # SOLV-165-TIP3-OH2-OT - 925 165 18 0.417 -23.1991026998 -14.4773589643 -13.9782263424 # SOLV-165-TIP3-H1-HT - 926 165 18 0.417 -22.3871258753 -14.4237341819 -12.7087106026 # SOLV-165-TIP3-H2-HT - 927 166 60 -0.834 -7.1038305285 -14.4000287518 -7.2074678433 # SOLV-166-TIP3-OH2-OT - 928 166 18 0.417 -6.5395152304 -15.1970562685 -7.3317045089 # SOLV-166-TIP3-H1-HT - 929 166 18 0.417 -6.6092342250 -13.7322716017 -7.7016276045 # SOLV-166-TIP3-H2-HT - 930 167 60 -0.834 -5.6885289334 -16.7097401535 -7.3829917810 # SOLV-167-TIP3-OH2-OT - 931 167 18 0.417 -6.5831520059 -17.1007179854 -7.2908829022 # SOLV-167-TIP3-H1-HT - 932 167 18 0.417 -5.1418751076 -17.4878967774 -7.1367364893 # SOLV-167-TIP3-H2-HT - 933 168 60 -0.834 -8.0611537563 -20.2985302281 -23.1887393354 # SOLV-168-TIP3-OH2-OT - 934 168 18 0.417 -7.3403780987 -20.8643792093 -22.8361397253 # SOLV-168-TIP3-H1-HT - 935 168 18 0.417 -8.8131260041 -20.5046540729 -22.6060571183 # SOLV-168-TIP3-H2-HT - 936 169 60 -0.834 -8.1797329705 -18.5879502870 -18.7878187831 # SOLV-169-TIP3-OH2-OT - 937 169 18 0.417 -7.8393171988 -19.5118238770 -18.7667517706 # SOLV-169-TIP3-H1-HT - 938 169 18 0.417 -7.4320555129 -18.1409018558 -19.2273178640 # SOLV-169-TIP3-H2-HT - 939 170 60 -0.834 -7.8846459067 -18.4016389544 -13.2973106584 # SOLV-170-TIP3-OH2-OT - 940 170 18 0.417 -6.9241401236 -18.2593582500 -13.4578297961 # SOLV-170-TIP3-H1-HT - 941 170 18 0.417 -7.9065082362 -18.2551913760 -12.3328984885 # SOLV-170-TIP3-H2-HT - 942 171 60 -0.834 -7.5702049412 -17.5164582026 -10.6145172542 # SOLV-171-TIP3-OH2-OT - 943 171 18 0.417 -8.3730669271 -17.1618632328 -10.1959935743 # SOLV-171-TIP3-H1-HT - 944 171 18 0.417 -7.0275866222 -16.7071530834 -10.7374073559 # SOLV-171-TIP3-H2-HT - 945 172 60 -0.834 -22.9815827486 -19.2431648095 -7.6974222022 # SOLV-172-TIP3-OH2-OT - 946 172 18 0.417 -22.3093928586 -19.4574324543 -7.0185648851 # SOLV-172-TIP3-H1-HT - 947 172 18 0.417 -23.8030050613 -19.2520534943 -7.1519824528 # SOLV-172-TIP3-H2-HT - 948 173 60 -0.834 -4.8780024290 -23.1518346478 -5.1426708229 # SOLV-173-TIP3-OH2-OT - 949 173 18 0.417 -5.0420939590 -24.0648413613 -5.3956376110 # SOLV-173-TIP3-H1-HT - 950 173 18 0.417 -5.2623099848 -22.6497039080 -5.8914356366 # SOLV-173-TIP3-H2-HT - 951 174 60 -0.834 -7.4294945915 -21.2657125257 -18.7840035413 # SOLV-174-TIP3-OH2-OT - 952 174 18 0.417 -7.3817745066 -21.7158410980 -17.9124739470 # SOLV-174-TIP3-H1-HT - 953 174 18 0.417 -8.1532184449 -21.7827432981 -19.1985282167 # SOLV-174-TIP3-H2-HT - 954 175 60 -0.834 -22.1067529110 -20.6962391009 -14.1829803859 # SOLV-175-TIP3-OH2-OT - 955 175 18 0.417 -21.6802364828 -21.5551497939 -14.0045516781 # SOLV-175-TIP3-H1-HT - 956 175 18 0.417 -21.4661909688 -20.0815266382 -13.7908883808 # SOLV-175-TIP3-H2-HT - 957 176 60 -0.834 -23.4422281077 -17.2772102710 -12.5863160947 # SOLV-176-TIP3-OH2-OT - 958 176 18 0.417 -22.8076706214 -17.5573203183 -13.2693262182 # SOLV-176-TIP3-H1-HT - 959 176 18 0.417 -23.0257701006 -16.4692605489 -12.2629667022 # SOLV-176-TIP3-H2-HT - 960 177 60 -0.834 -5.9795726940 -21.5663558709 -7.1373369801 # SOLV-177-TIP3-OH2-OT - 961 177 18 0.417 -6.8014250411 -21.0413154216 -7.0960671252 # SOLV-177-TIP3-H1-HT - 962 177 18 0.417 -6.1773786025 -22.1208659834 -7.9167650608 # SOLV-177-TIP3-H2-HT - 963 178 60 -0.834 -5.8324895991 -21.6129069486 -22.1535791541 # SOLV-178-TIP3-OH2-OT - 964 178 18 0.417 -5.1130920310 -21.9987813506 -22.6703796350 # SOLV-178-TIP3-H1-HT - 965 178 18 0.417 -5.3478015560 -20.9017168699 -21.6845009124 # SOLV-178-TIP3-H2-HT - 966 179 60 -0.834 -23.1015878343 -21.7249715244 -18.9968702064 # SOLV-179-TIP3-OH2-OT - 967 179 18 0.417 -23.9869398016 -21.7704799087 -19.3943933670 # SOLV-179-TIP3-H1-HT - 968 179 18 0.417 -22.7741690145 -20.8610008862 -19.3467010438 # SOLV-179-TIP3-H2-HT - 969 180 60 -0.834 -8.7194223416 -6.5096634082 -16.9394308414 # SOLV-180-TIP3-OH2-OT - 970 180 18 0.417 -7.9756656532 -6.5397615207 -17.5747103590 # SOLV-180-TIP3-H1-HT - 971 180 18 0.417 -8.3324658707 -6.0494654868 -16.1773787963 # SOLV-180-TIP3-H2-HT - 972 181 60 -0.834 -23.6325908070 -22.3274750031 -10.2752014701 # SOLV-181-TIP3-OH2-OT - 973 181 18 0.417 -24.4574629762 -22.8067375053 -10.1392261426 # SOLV-181-TIP3-H1-HT - 974 181 18 0.417 -23.7237208100 -21.9972894652 -11.1736356228 # SOLV-181-TIP3-H2-HT - 975 182 60 -0.834 -21.2175738445 -9.3686698697 -6.7030856160 # SOLV-182-TIP3-OH2-OT - 976 182 18 0.417 -21.7890045298 -9.9082699519 -7.2635161319 # SOLV-182-TIP3-H1-HT - 977 182 18 0.417 -21.5658578428 -9.5565828954 -5.8109643129 # SOLV-182-TIP3-H2-HT - 978 183 60 -0.834 -18.2109911992 -8.3945979350 -10.2419644709 # SOLV-183-TIP3-OH2-OT - 979 183 18 0.417 -18.5636131702 -7.5342453253 -10.5554925842 # SOLV-183-TIP3-H1-HT - 980 183 18 0.417 -17.2626230398 -8.2397920839 -10.4258687127 # SOLV-183-TIP3-H2-HT - 981 184 60 -0.834 -14.4917338265 -7.4505254957 -7.4630351762 # SOLV-184-TIP3-OH2-OT - 982 184 18 0.417 -14.0778849152 -7.4171236518 -6.5830574825 # SOLV-184-TIP3-H1-HT - 983 184 18 0.417 -13.9200747168 -6.8427473253 -7.9941814178 # SOLV-184-TIP3-H2-HT - 984 185 60 -0.834 -6.7025586180 -23.2296310471 -9.2945911839 # SOLV-185-TIP3-OH2-OT - 985 185 18 0.417 -7.3559291214 -22.6544369045 -9.7620244837 # SOLV-185-TIP3-H1-HT - 986 185 18 0.417 -6.6428273189 -23.9542046422 -9.9569180998 # SOLV-185-TIP3-H2-HT - 987 186 60 -0.834 -21.2791045431 -5.2544570986 -10.1540689505 # SOLV-186-TIP3-OH2-OT - 988 186 18 0.417 -22.1403954163 -4.8487469455 -10.3846992570 # SOLV-186-TIP3-H1-HT - 989 186 18 0.417 -21.2842363029 -5.1825604985 -9.1925577349 # SOLV-186-TIP3-H2-HT - 990 187 60 -0.834 -18.7601796150 -5.8243609438 -11.0557806493 # SOLV-187-TIP3-OH2-OT - 991 187 18 0.417 -19.6869160484 -5.5697339006 -10.8385731222 # SOLV-187-TIP3-H1-HT - 992 187 18 0.417 -18.6118435688 -5.3448541579 -11.8933739826 # SOLV-187-TIP3-H2-HT - 993 188 60 -0.834 -8.9131065393 -5.6320027790 -10.4379188359 # SOLV-188-TIP3-OH2-OT - 994 188 18 0.417 -9.0728265172 -4.7104987795 -10.7303643251 # SOLV-188-TIP3-H1-HT - 995 188 18 0.417 -8.7281187602 -6.0599993652 -11.2997926081 # SOLV-188-TIP3-H2-HT - 996 189 60 -0.834 -21.5203349812 -6.6830813498 -13.4258604230 # SOLV-189-TIP3-OH2-OT - 997 189 18 0.417 -21.7408411420 -7.1749043626 -12.6111612752 # SOLV-189-TIP3-H1-HT - 998 189 18 0.417 -20.7151048624 -7.1652096695 -13.7128264755 # SOLV-189-TIP3-H2-HT - 999 190 60 -0.834 -19.4145666262 -8.0485834509 -14.4365682308 # SOLV-190-TIP3-OH2-OT - 1000 190 18 0.417 -19.5745330881 -8.9826984405 -14.1638043446 # SOLV-190-TIP3-H1-HT - 1001 190 18 0.417 -18.5151252958 -7.9039504423 -14.0718057813 # SOLV-190-TIP3-H2-HT - 1002 191 60 -0.834 -16.8136116378 -7.8155895558 -13.4051449985 # SOLV-191-TIP3-OH2-OT - 1003 191 18 0.417 -16.7486744106 -8.7802844427 -13.5646009742 # SOLV-191-TIP3-H1-HT - 1004 191 18 0.417 -16.3643412275 -7.7473958506 -12.5412822048 # SOLV-191-TIP3-H2-HT - 1005 192 60 -0.834 -13.4825691373 -21.7321654168 -14.5010757978 # SOLV-192-TIP3-OH2-OT - 1006 192 18 0.417 -14.2222048490 -22.3633188104 -14.3680700121 # SOLV-192-TIP3-H1-HT - 1007 192 18 0.417 -12.7379527118 -22.3287969135 -14.6916825904 # SOLV-192-TIP3-H2-HT - 1008 193 60 -0.834 -8.2552721092 -23.7704092081 -14.3983105499 # SOLV-193-TIP3-OH2-OT - 1009 193 18 0.417 -7.6773797493 -23.3779693195 -15.0812648571 # SOLV-193-TIP3-H1-HT - 1010 193 18 0.417 -9.1083578280 -23.3635194829 -14.6164229557 # SOLV-193-TIP3-H2-HT - 1011 194 60 -0.834 -6.7511223439 -22.6917504435 -16.5370164221 # SOLV-194-TIP3-OH2-OT - 1012 194 18 0.417 -6.1107730859 -23.3038094750 -16.9304421641 # SOLV-194-TIP3-H1-HT - 1013 194 18 0.417 -6.1780702150 -21.9243103286 -16.2985335104 # SOLV-194-TIP3-H2-HT - 1014 195 60 -0.834 -20.8973276596 -22.9819160734 -16.8690216634 # SOLV-195-TIP3-OH2-OT - 1015 195 18 0.417 -21.6635506852 -23.3818214514 -17.3018059680 # SOLV-195-TIP3-H1-HT - 1016 195 18 0.417 -20.2629151273 -23.7324975552 -16.8037240415 # SOLV-195-TIP3-H2-HT - 1017 196 60 -0.834 -22.1463593147 -23.3610493284 -20.9573665973 # SOLV-196-TIP3-OH2-OT - 1018 196 18 0.417 -21.6451693359 -22.6412582793 -21.3970355726 # SOLV-196-TIP3-H1-HT - 1019 196 18 0.417 -22.5026955430 -22.8777042481 -20.1853648172 # SOLV-196-TIP3-H2-HT - 1020 197 60 -0.834 -16.2576475746 -23.1658674239 -17.1133388408 # SOLV-197-TIP3-OH2-OT - 1021 197 18 0.417 -15.4073564489 -22.7843761911 -17.3829477578 # SOLV-197-TIP3-H1-HT - 1022 197 18 0.417 -16.1201422508 -23.2394707659 -16.1508728452 # SOLV-197-TIP3-H2-HT - 1023 198 60 -0.834 -11.0569273656 -23.1856949150 -14.9755376728 # SOLV-198-TIP3-OH2-OT - 1024 198 18 0.417 -11.2504199372 -23.3908063577 -15.9091410122 # SOLV-198-TIP3-H1-HT - 1025 198 18 0.417 -11.4232661864 -23.9746701901 -14.5383533475 # SOLV-198-TIP3-H2-HT - 1026 199 60 -0.834 -9.4804100046 -22.7848185247 -19.7118758631 # SOLV-199-TIP3-OH2-OT - 1027 199 18 0.417 -10.3244565464 -22.3107083728 -19.5596321300 # SOLV-199-TIP3-H1-HT - 1028 199 18 0.417 -9.6674262076 -23.6444001268 -19.2761822918 # SOLV-199-TIP3-H2-HT - 1029 200 60 -0.834 -21.8858699398 -7.1622005732 -20.4686025189 # SOLV-200-TIP3-OH2-OT - 1030 200 18 0.417 -22.7324379090 -7.5949304825 -20.7224651434 # SOLV-200-TIP3-H1-HT - 1031 200 18 0.417 -22.2035057955 -6.3860659055 -19.9866645842 # SOLV-200-TIP3-H2-HT - 1032 201 60 -0.834 -20.4206131079 -21.5567382592 -22.1165058700 # SOLV-201-TIP3-OH2-OT - 1033 201 18 0.417 -20.1005931781 -22.0693738950 -22.8774983627 # SOLV-201-TIP3-H1-HT - 1034 201 18 0.417 -19.5854450509 -21.2142638794 -21.7289259658 # SOLV-201-TIP3-H2-HT - 1035 202 60 -0.834 -15.4414824085 -21.1992692467 -20.1074528043 # SOLV-202-TIP3-OH2-OT - 1036 202 18 0.417 -15.3666973348 -21.8722564850 -19.4163147272 # SOLV-202-TIP3-H1-HT - 1037 202 18 0.417 -15.1725583090 -20.3988576177 -19.6062076273 # SOLV-202-TIP3-H2-HT - 1038 203 60 -0.834 -13.6120529090 -6.1386004424 -21.7743121294 # SOLV-203-TIP3-OH2-OT - 1039 203 18 0.417 -12.6400067139 -5.9778002636 -21.8268665692 # SOLV-203-TIP3-H1-HT - 1040 203 18 0.417 -13.6502158080 -6.8549797525 -22.4485962842 # SOLV-203-TIP3-H2-HT - 1041 204 60 -0.834 -6.6738485666 -6.6355304726 -18.8669026405 # SOLV-204-TIP3-OH2-OT - 1042 204 18 0.417 -6.8515046229 -7.5271850940 -19.2525824450 # SOLV-204-TIP3-H1-HT - 1043 204 18 0.417 -6.8637766376 -6.0659917272 -19.6414684217 # SOLV-204-TIP3-H2-HT - 1044 205 60 -0.834 -20.7879835108 -22.6459233125 -7.4467016544 # SOLV-205-TIP3-OH2-OT - 1045 205 18 0.417 -21.6485393050 -23.0763687954 -7.3401329872 # SOLV-205-TIP3-H1-HT - 1046 205 18 0.417 -20.2532398466 -23.0886286250 -6.7516864348 # SOLV-205-TIP3-H2-HT - 1047 206 60 -0.834 -19.1348417091 -23.7173254763 -5.4302566949 # SOLV-206-TIP3-OH2-OT - 1048 206 18 0.417 -18.2176400112 -23.4992335769 -5.6330794352 # SOLV-206-TIP3-H1-HT - 1049 206 18 0.417 -19.0190753435 -24.5245429598 -4.9089881004 # SOLV-206-TIP3-H2-HT - 1050 207 60 -0.834 -20.7423693789 -6.2751817763 -22.9012820250 # SOLV-207-TIP3-OH2-OT - 1051 207 18 0.417 -21.0453759031 -6.5957787963 -22.0235795632 # SOLV-207-TIP3-H1-HT - 1052 207 18 0.417 -20.2512740094 -7.0376627273 -23.2405850079 # SOLV-207-TIP3-H2-HT - 1053 208 60 -0.834 -7.9902182852 -7.7105985212 -7.3848129206 # SOLV-208-TIP3-OH2-OT - 1054 208 18 0.417 -7.3870698676 -8.3734329163 -7.7795122457 # SOLV-208-TIP3-H1-HT - 1055 208 18 0.417 -7.3730479600 -6.9652637267 -7.2953106526 # SOLV-208-TIP3-H2-HT - 1056 209 60 -0.834 7.0143372782 -13.9422432447 -17.1163468225 # SOLV-209-TIP3-OH2-OT - 1057 209 18 0.417 6.8320063431 -12.9855943531 -17.2405617988 # SOLV-209-TIP3-H1-HT - 1058 209 18 0.417 6.3223205483 -14.3182797151 -17.6885552474 # SOLV-209-TIP3-H2-HT - 1059 210 60 -0.834 5.7781261217 -14.7678935127 -13.1976146528 # SOLV-210-TIP3-OH2-OT - 1060 210 18 0.417 5.9919669931 -15.1858440907 -12.3386875105 # SOLV-210-TIP3-H1-HT - 1061 210 18 0.417 5.3383689859 -15.5057698094 -13.6554304552 # SOLV-210-TIP3-H2-HT - 1062 211 60 -0.834 -2.0956220539 -15.2943137752 -11.8242043490 # SOLV-211-TIP3-OH2-OT - 1063 211 18 0.417 -2.0430850362 -16.0976430082 -11.2670433806 # SOLV-211-TIP3-H1-HT - 1064 211 18 0.417 -1.1939950842 -14.9553392775 -11.7418407730 # SOLV-211-TIP3-H2-HT - 1065 212 60 -0.834 9.5575495032 -11.6908861243 -14.9816596849 # SOLV-212-TIP3-OH2-OT - 1066 212 18 0.417 9.1261734673 -12.4129033925 -14.4972572280 # SOLV-212-TIP3-H1-HT - 1067 212 18 0.417 9.7943707984 -11.0758708912 -14.2618318830 # SOLV-212-TIP3-H2-HT - 1068 213 60 -0.834 -0.8078597267 -10.6313134660 -13.6390512784 # SOLV-213-TIP3-OH2-OT - 1069 213 18 0.417 -1.0445894454 -11.5499308456 -13.8886612880 # SOLV-213-TIP3-H1-HT - 1070 213 18 0.417 0.1419233271 -10.7442635403 -13.4459098241 # SOLV-213-TIP3-H2-HT - 1071 214 60 -0.834 -4.1666028226 -17.3299896769 -18.3386326846 # SOLV-214-TIP3-OH2-OT - 1072 214 18 0.417 -4.5554779013 -16.5035727994 -17.9956325535 # SOLV-214-TIP3-H1-HT - 1073 214 18 0.417 -4.7972329139 -17.5224865548 -19.0521343267 # SOLV-214-TIP3-H2-HT - 1074 215 60 -0.834 -3.7728082533 -15.0302822153 -15.5776618640 # SOLV-215-TIP3-OH2-OT - 1075 215 18 0.417 -3.4446383378 -15.9247812529 -15.3278003265 # SOLV-215-TIP3-H1-HT - 1076 215 18 0.417 -2.9477257355 -14.5494507469 -15.7221955877 # SOLV-215-TIP3-H2-HT - 1077 216 60 -0.834 6.8061227042 -6.7363218819 -14.6370819994 # SOLV-216-TIP3-OH2-OT - 1078 216 18 0.417 7.1773550665 -7.4050620807 -15.2454102555 # SOLV-216-TIP3-H1-HT - 1079 216 18 0.417 6.4435475049 -7.2890009860 -13.9333275239 # SOLV-216-TIP3-H2-HT - 1080 217 60 -0.834 4.1166899219 -12.2985141318 -12.9161270849 # SOLV-217-TIP3-OH2-OT - 1081 217 18 0.417 4.5522294782 -13.0659069171 -13.3315857514 # SOLV-217-TIP3-H1-HT - 1082 217 18 0.417 4.8591911722 -12.0038245986 -12.3471189713 # SOLV-217-TIP3-H2-HT - 1083 218 60 -0.834 13.0082364125 -20.7442490659 -12.1957867479 # SOLV-218-TIP3-OH2-OT - 1084 218 18 0.417 13.2108587307 -20.0550520517 -11.5310861959 # SOLV-218-TIP3-H1-HT - 1085 218 18 0.417 13.4660853351 -20.3980000896 -12.9801860622 # SOLV-218-TIP3-H2-HT - 1086 219 60 -0.834 7.3550447749 -17.9777096579 -12.9110715860 # SOLV-219-TIP3-OH2-OT - 1087 219 18 0.417 7.6046869691 -18.9176664814 -12.7980508910 # SOLV-219-TIP3-H1-HT - 1088 219 18 0.417 7.1811339647 -17.9528592508 -13.8720706537 # SOLV-219-TIP3-H2-HT - 1089 220 60 -0.834 0.8026618424 -19.8851867067 -15.4773892055 # SOLV-220-TIP3-OH2-OT - 1090 220 18 0.417 0.8917406859 -19.0177754142 -15.9235341513 # SOLV-220-TIP3-H1-HT - 1091 220 18 0.417 0.3411362643 -20.3869066517 -16.1774853302 # SOLV-220-TIP3-H2-HT - 1092 221 60 -0.834 8.5005036340 -19.6210913376 -17.2843236541 # SOLV-221-TIP3-OH2-OT - 1093 221 18 0.417 8.9707813963 -19.9573213295 -16.4823194933 # SOLV-221-TIP3-H1-HT - 1094 221 18 0.417 9.2358230510 -19.2036153619 -17.7680497842 # SOLV-221-TIP3-H2-HT - 1095 222 60 -0.834 -2.8586592926 -17.5021385488 -14.8119050798 # SOLV-222-TIP3-OH2-OT - 1096 222 18 0.417 -2.2046003375 -17.9575464714 -14.2479500740 # SOLV-222-TIP3-H1-HT - 1097 222 18 0.417 -2.5958878102 -17.8534874153 -15.6889442053 # SOLV-222-TIP3-H2-HT - 1098 223 60 -0.834 2.0635426676 -16.0149509962 -15.1829791997 # SOLV-223-TIP3-OH2-OT - 1099 223 18 0.417 2.9136299256 -16.4283849097 -14.9153973686 # SOLV-223-TIP3-H1-HT - 1100 223 18 0.417 1.6993305951 -16.6861600913 -15.7995961765 # SOLV-223-TIP3-H2-HT - 1101 224 60 -0.834 13.4637304626 -19.2080231580 -9.9162765800 # SOLV-224-TIP3-OH2-OT - 1102 224 18 0.417 12.6528167064 -18.6751658170 -10.0565378946 # SOLV-224-TIP3-H1-HT - 1103 224 18 0.417 13.5707853900 -19.1343967719 -8.9526012119 # SOLV-224-TIP3-H2-HT - 1104 225 60 -0.834 -0.5604398344 -20.9185913465 -11.3853626978 # SOLV-225-TIP3-OH2-OT - 1105 225 18 0.417 -0.8435071035 -20.3828065141 -12.1491301446 # SOLV-225-TIP3-H1-HT - 1106 225 18 0.417 -1.3071389671 -20.7526884680 -10.7717752173 # SOLV-225-TIP3-H2-HT - 1107 226 60 -0.834 6.4699696539 -11.4595298027 -18.1079688233 # SOLV-226-TIP3-OH2-OT - 1108 226 18 0.417 6.4222239990 -11.3168813409 -19.0694888813 # SOLV-226-TIP3-H1-HT - 1109 226 18 0.417 6.0196000278 -10.6528087382 -17.7749579795 # SOLV-226-TIP3-H2-HT - 1110 227 60 -0.834 2.0127035740 -13.1975213347 -11.4452382913 # SOLV-227-TIP3-OH2-OT - 1111 227 18 0.417 1.5040854642 -12.4283913190 -11.1085669031 # SOLV-227-TIP3-H1-HT - 1112 227 18 0.417 2.7589528120 -12.7588547638 -11.9095936670 # SOLV-227-TIP3-H2-HT - 1113 228 60 -0.834 9.7085358268 -20.2116526236 -14.9338539948 # SOLV-228-TIP3-OH2-OT - 1114 228 18 0.417 9.2304569913 -20.7279863561 -14.2670069954 # SOLV-228-TIP3-H1-HT - 1115 228 18 0.417 10.2447359750 -19.6202272020 -14.3624852327 # SOLV-228-TIP3-H2-HT - 1116 229 60 -0.834 -0.9937205474 -19.1747587502 -13.5348410352 # SOLV-229-TIP3-OH2-OT - 1117 229 18 0.417 -0.4056177468 -18.5854530844 -13.0101345733 # SOLV-229-TIP3-H1-HT - 1118 229 18 0.417 -0.3408957047 -19.5147188037 -14.1898918839 # SOLV-229-TIP3-H2-HT - 1119 230 60 -0.834 0.4577733212 -11.1263851582 -10.3808843496 # SOLV-230-TIP3-OH2-OT - 1120 230 18 0.417 0.4535154435 -10.1547080980 -10.5139191561 # SOLV-230-TIP3-H1-HT - 1121 230 18 0.417 -0.4616667085 -11.2489631731 -10.0699215913 # SOLV-230-TIP3-H2-HT - 1122 231 60 -0.834 -3.8148271436 -11.4660023126 -19.6400988631 # SOLV-231-TIP3-OH2-OT - 1123 231 18 0.417 -3.9368031807 -11.0128423992 -20.4959578134 # SOLV-231-TIP3-H1-HT - 1124 231 18 0.417 -3.5036785471 -10.7250884498 -19.0764376354 # SOLV-231-TIP3-H2-HT - 1125 232 60 -0.834 9.9680832078 -9.7502458951 -12.9186438342 # SOLV-232-TIP3-OH2-OT - 1126 232 18 0.417 8.9993047891 -9.7140714929 -12.7400362238 # SOLV-232-TIP3-H1-HT - 1127 232 18 0.417 10.1607053460 -8.8076460976 -13.0977842815 # SOLV-232-TIP3-H2-HT - 1128 233 60 -0.834 10.7100959513 -21.5251432652 -10.8681403221 # SOLV-233-TIP3-OH2-OT - 1129 233 18 0.417 9.8974514670 -21.5405139082 -11.3918689711 # SOLV-233-TIP3-H1-HT - 1130 233 18 0.417 11.3843186895 -21.2702056239 -11.5376050415 # SOLV-233-TIP3-H2-HT - 1131 234 60 -0.834 3.0451017605 -23.2797084202 -14.4209282664 # SOLV-234-TIP3-OH2-OT - 1132 234 18 0.417 3.1010218765 -24.2342561942 -14.2727844145 # SOLV-234-TIP3-H1-HT - 1133 234 18 0.417 2.2463213083 -23.0388701413 -13.9041636399 # SOLV-234-TIP3-H2-HT - 1134 235 60 -0.834 8.0584992777 -8.1533627148 -16.7056711436 # SOLV-235-TIP3-OH2-OT - 1135 235 18 0.417 8.5153069370 -9.0032743323 -16.9178041767 # SOLV-235-TIP3-H1-HT - 1136 235 18 0.417 8.8419219633 -7.5541991424 -16.6930346200 # SOLV-235-TIP3-H2-HT - 1137 236 60 -0.834 9.3682118675 -10.4148436722 -17.4474439094 # SOLV-236-TIP3-OH2-OT - 1138 236 18 0.417 8.9357312410 -11.0969711180 -17.9763369596 # SOLV-236-TIP3-H1-HT - 1139 236 18 0.417 9.5265362197 -10.8953667406 -16.6050104779 # SOLV-236-TIP3-H2-HT - 1140 237 60 -0.834 11.0585119596 -11.8125329731 -9.3188824973 # SOLV-237-TIP3-OH2-OT - 1141 237 18 0.417 10.9861930316 -12.4120186519 -10.0929484432 # SOLV-237-TIP3-H1-HT - 1142 237 18 0.417 11.1729565223 -10.9417749598 -9.7587183655 # SOLV-237-TIP3-H2-HT - 1143 238 60 -0.834 5.5422250153 -14.8150304323 -19.2808450471 # SOLV-238-TIP3-OH2-OT - 1144 238 18 0.417 4.8846187359 -14.1371404542 -19.5409633117 # SOLV-238-TIP3-H1-HT - 1145 238 18 0.417 6.1827590202 -14.7505206779 -20.0094137687 # SOLV-238-TIP3-H2-HT - 1146 239 60 -0.834 5.4845338159 -16.2246411169 -22.3498843333 # SOLV-239-TIP3-OH2-OT - 1147 239 18 0.417 6.2491755779 -16.0072891118 -21.7870392993 # SOLV-239-TIP3-H1-HT - 1148 239 18 0.417 5.9038585098 -16.5768406317 -23.1411528796 # SOLV-239-TIP3-H2-HT - 1149 240 60 -0.834 12.8403580661 -15.3066049383 -11.0686487231 # SOLV-240-TIP3-OH2-OT - 1150 240 18 0.417 12.1219447360 -14.6430887393 -11.1419535774 # SOLV-240-TIP3-H1-HT - 1151 240 18 0.417 13.4352821765 -15.0003069017 -11.7853469985 # SOLV-240-TIP3-H2-HT - 1152 241 60 -0.834 9.1167652495 -14.6050699611 -18.6706300387 # SOLV-241-TIP3-OH2-OT - 1153 241 18 0.417 8.4298183507 -14.3578778643 -18.0048832412 # SOLV-241-TIP3-H1-HT - 1154 241 18 0.417 9.7342689795 -15.1078449275 -18.0986079614 # SOLV-241-TIP3-H2-HT - 1155 242 60 -0.834 8.7921467991 -16.5669176145 -9.2039915495 # SOLV-242-TIP3-OH2-OT - 1156 242 18 0.417 8.7457205510 -15.8389025507 -8.5533181994 # SOLV-242-TIP3-H1-HT - 1157 242 18 0.417 8.1310742971 -16.2690577285 -9.8606105318 # SOLV-242-TIP3-H2-HT - 1158 243 60 -0.834 0.6137720528 -14.0583233376 -16.5046666380 # SOLV-243-TIP3-OH2-OT - 1159 243 18 0.417 0.3746796946 -14.4503378260 -17.3706764712 # SOLV-243-TIP3-H1-HT - 1160 243 18 0.417 1.1785351276 -14.7585302866 -16.1127677818 # SOLV-243-TIP3-H2-HT - 1161 244 60 -0.834 2.0525268626 -10.5337914804 -13.8948653695 # SOLV-244-TIP3-OH2-OT - 1162 244 18 0.417 2.1614559432 -10.5923569891 -14.8577090503 # SOLV-244-TIP3-H1-HT - 1163 244 18 0.417 2.7776264670 -11.1090876316 -13.5720603040 # SOLV-244-TIP3-H2-HT - 1164 245 60 -0.834 0.7288443181 -15.1160295177 -12.9251638266 # SOLV-245-TIP3-OH2-OT - 1165 245 18 0.417 1.3000196050 -15.3448036819 -13.6928402273 # SOLV-245-TIP3-H1-HT - 1166 245 18 0.417 1.2855002118 -14.4626878589 -12.4441749739 # SOLV-245-TIP3-H2-HT - 1167 246 60 -0.834 7.3638850303 -9.6151032925 -12.2009691593 # SOLV-246-TIP3-OH2-OT - 1168 246 18 0.417 7.2074776446 -8.9264582069 -11.5265777784 # SOLV-246-TIP3-H1-HT - 1169 246 18 0.417 6.9616367829 -10.4114339077 -11.7981285546 # SOLV-246-TIP3-H2-HT - 1170 247 60 -0.834 2.1050877511 -10.8524707232 -8.1962274566 # SOLV-247-TIP3-OH2-OT - 1171 247 18 0.417 1.4586235148 -10.2249343882 -7.7945389458 # SOLV-247-TIP3-H1-HT - 1172 247 18 0.417 1.5910336227 -11.1214951636 -8.9852699076 # SOLV-247-TIP3-H2-HT - 1173 248 60 -0.834 7.7948710021 -15.3639781995 -20.9455359691 # SOLV-248-TIP3-OH2-OT - 1174 248 18 0.417 8.3060202402 -15.0082510273 -20.1817703727 # SOLV-248-TIP3-H1-HT - 1175 248 18 0.417 8.2776211330 -14.9428262968 -21.6958535366 # SOLV-248-TIP3-H2-HT - 1176 249 60 -0.834 -1.1418484613 -14.8265005307 -8.7298651996 # SOLV-249-TIP3-OH2-OT - 1177 249 18 0.417 -1.0770077193 -14.0098051887 -8.1980908705 # SOLV-249-TIP3-H1-HT - 1178 249 18 0.417 -2.1037773362 -14.8504930694 -8.9105343325 # SOLV-249-TIP3-H2-HT - 1179 250 60 -0.834 5.5778997324 -8.9526001786 -17.4024178183 # SOLV-250-TIP3-OH2-OT - 1180 250 18 0.417 6.4710165471 -8.6806877737 -17.1049271137 # SOLV-250-TIP3-H1-HT - 1181 250 18 0.417 5.2324380036 -8.1272900051 -17.7629539298 # SOLV-250-TIP3-H2-HT - 1182 251 60 -0.834 0.1049273751 -9.1434456411 -7.6088167135 # SOLV-251-TIP3-OH2-OT - 1183 251 18 0.417 -0.0395988997 -8.7657378902 -8.4927164117 # SOLV-251-TIP3-H1-HT - 1184 251 18 0.417 -0.7821818557 -9.1117689673 -7.1979358264 # SOLV-251-TIP3-H2-HT - 1185 252 60 -0.834 11.2869249717 -23.6598642173 -21.4907010133 # SOLV-252-TIP3-OH2-OT - 1186 252 18 0.417 10.6734299934 -23.2621406815 -20.8395714227 # SOLV-252-TIP3-H1-HT - 1187 252 18 0.417 11.8368154951 -22.8923049847 -21.7541366513 # SOLV-252-TIP3-H2-HT - 1188 253 60 -0.834 -0.2462201200 -14.9030077592 -19.0807144192 # SOLV-253-TIP3-OH2-OT - 1189 253 18 0.417 -0.8269988135 -14.2554111718 -19.5320173717 # SOLV-253-TIP3-H1-HT - 1190 253 18 0.417 -0.7212854728 -15.7308009868 -19.2207949479 # SOLV-253-TIP3-H2-HT - 1191 254 60 -0.834 12.8232512544 -9.2094614997 -22.6697038308 # SOLV-254-TIP3-OH2-OT - 1192 254 18 0.417 13.0908686475 -8.2863966485 -22.4879195269 # SOLV-254-TIP3-H1-HT - 1193 254 18 0.417 13.6659968818 -9.6870125414 -22.5490641179 # SOLV-254-TIP3-H2-HT - 1194 255 60 -0.834 -4.3646055808 -12.5023190706 -10.0868161890 # SOLV-255-TIP3-OH2-OT - 1195 255 18 0.417 -4.8609510112 -12.4533161528 -10.9295945351 # SOLV-255-TIP3-H1-HT - 1196 255 18 0.417 -4.1799053807 -13.4612810149 -10.0016558073 # SOLV-255-TIP3-H2-HT - 1197 256 60 -0.834 -4.4630049598 -9.6609911823 -13.4186411709 # SOLV-256-TIP3-OH2-OT - 1198 256 18 0.417 -3.5224847614 -9.8708383907 -13.3249039760 # SOLV-256-TIP3-H1-HT - 1199 256 18 0.417 -4.5789238993 -8.9862554769 -12.7311385202 # SOLV-256-TIP3-H2-HT - 1200 257 60 -0.834 13.6981280174 -8.9183597886 -7.3252755147 # SOLV-257-TIP3-OH2-OT - 1201 257 18 0.417 13.5064167116 -9.8735614315 -7.3939411584 # SOLV-257-TIP3-H1-HT - 1202 257 18 0.417 12.8125021801 -8.5737033932 -7.0682495778 # SOLV-257-TIP3-H2-HT - 1203 258 60 -0.834 4.4829297348 -9.5282267926 -8.7433771384 # SOLV-258-TIP3-OH2-OT - 1204 258 18 0.417 4.5300630284 -8.7946132329 -8.0895992375 # SOLV-258-TIP3-H1-HT - 1205 258 18 0.417 3.6208499224 -9.9295878550 -8.5021052527 # SOLV-258-TIP3-H2-HT - 1206 259 60 -0.834 5.3233482779 -6.0379395680 -18.8799743153 # SOLV-259-TIP3-OH2-OT - 1207 259 18 0.417 5.1010357806 -5.8924144982 -19.8146940952 # SOLV-259-TIP3-H1-HT - 1208 259 18 0.417 5.0855754719 -5.1800200430 -18.4761912122 # SOLV-259-TIP3-H2-HT - 1209 260 60 -0.834 -1.3241174672 -7.1057884077 -16.9614321812 # SOLV-260-TIP3-OH2-OT - 1210 260 18 0.417 -1.1566850175 -7.4444769634 -16.0543863720 # SOLV-260-TIP3-H1-HT - 1211 260 18 0.417 -1.8011396538 -7.8496195279 -17.3709153694 # SOLV-260-TIP3-H2-HT - 1212 261 60 -0.834 7.9097242777 -6.5183850146 -21.9307053269 # SOLV-261-TIP3-OH2-OT - 1213 261 18 0.417 8.5207569065 -7.0987927702 -22.4365919486 # SOLV-261-TIP3-H1-HT - 1214 261 18 0.417 8.1684739158 -6.7154873792 -21.0108702517 # SOLV-261-TIP3-H2-HT - 1215 262 60 -0.834 7.9801243248 -6.6261480950 -19.1673538144 # SOLV-262-TIP3-OH2-OT - 1216 262 18 0.417 7.0259049175 -6.5133289850 -18.9741308580 # SOLV-262-TIP3-H1-HT - 1217 262 18 0.417 8.2594801795 -7.1662073420 -18.4083148616 # SOLV-262-TIP3-H2-HT - 1218 263 60 -0.834 10.6492002659 -17.7250162310 -7.1002693573 # SOLV-263-TIP3-OH2-OT - 1219 263 18 0.417 10.0021330952 -17.4254230968 -7.7577432497 # SOLV-263-TIP3-H1-HT - 1220 263 18 0.417 10.7621888021 -18.6642754188 -7.3554983668 # SOLV-263-TIP3-H2-HT - 1221 264 60 -0.834 -2.1305804634 -11.0392143359 -9.3662899242 # SOLV-264-TIP3-OH2-OT - 1222 264 18 0.417 -1.8672366197 -11.4834193553 -8.5333363831 # SOLV-264-TIP3-H1-HT - 1223 264 18 0.417 -2.9021342792 -11.5789590953 -9.6361979524 # SOLV-264-TIP3-H2-HT - 1224 265 60 -0.834 0.6197491486 -22.8079168849 -13.0090010954 # SOLV-265-TIP3-OH2-OT - 1225 265 18 0.417 -0.1920104271 -22.7381576357 -13.5548486957 # SOLV-265-TIP3-H1-HT - 1226 265 18 0.417 0.3575754449 -22.1968671853 -12.2896973301 # SOLV-265-TIP3-H2-HT - 1227 266 60 -0.834 5.2521990224 -22.8968739348 -9.4402206572 # SOLV-266-TIP3-OH2-OT - 1228 266 18 0.417 5.3661841604 -23.5713262950 -8.7646999104 # SOLV-266-TIP3-H1-HT - 1229 266 18 0.417 4.3096172590 -23.0045151966 -9.6780670047 # SOLV-266-TIP3-H2-HT - 1230 267 60 -0.834 8.2745441808 -19.2740210403 -8.9060139689 # SOLV-267-TIP3-OH2-OT - 1231 267 18 0.417 7.6533482024 -19.3458938677 -8.1452484514 # SOLV-267-TIP3-H1-HT - 1232 267 18 0.417 8.3016232288 -18.3112274708 -9.0782719409 # SOLV-267-TIP3-H2-HT - 1233 268 60 -0.834 9.3046988214 -14.5602366647 -23.1023269546 # SOLV-268-TIP3-OH2-OT - 1234 268 18 0.417 9.3540676436 -15.1464081125 -23.8787083078 # SOLV-268-TIP3-H1-HT - 1235 268 18 0.417 10.2126049078 -14.2102312698 -23.0749043049 # SOLV-268-TIP3-H2-HT - 1236 269 60 -0.834 5.1859530266 -20.3747487768 -22.3033615054 # SOLV-269-TIP3-OH2-OT - 1237 269 18 0.417 4.5151929648 -20.6396328870 -21.6477496493 # SOLV-269-TIP3-H1-HT - 1238 269 18 0.417 4.7672327566 -20.6830476485 -23.1306010338 # SOLV-269-TIP3-H2-HT - 1239 270 60 -0.834 0.6228912657 -17.6835938558 -11.9083659435 # SOLV-270-TIP3-OH2-OT - 1240 270 18 0.417 -0.0497144001 -17.6409703608 -11.1974430889 # SOLV-270-TIP3-H1-HT - 1241 270 18 0.417 0.6502118826 -16.7494489801 -12.2066492293 # SOLV-270-TIP3-H2-HT - 1242 271 60 -0.834 0.7036556394 -17.6221362154 -16.9677803327 # SOLV-271-TIP3-OH2-OT - 1243 271 18 0.417 -0.2641140481 -17.7589837012 -17.0586394273 # SOLV-271-TIP3-H1-HT - 1244 271 18 0.417 0.9989591587 -17.9377341958 -17.8523143263 # SOLV-271-TIP3-H2-HT - 1245 272 60 -0.834 6.1223994120 -17.3011362971 -18.1920709608 # SOLV-272-TIP3-OH2-OT - 1246 272 18 0.417 5.8850198839 -16.4193405645 -18.5541991448 # SOLV-272-TIP3-H1-HT - 1247 272 18 0.417 6.8102822112 -17.5956008872 -18.8210225593 # SOLV-272-TIP3-H2-HT - 1248 273 60 -0.834 5.2829539591 -17.1029440646 -6.9914984342 # SOLV-273-TIP3-OH2-OT - 1249 273 18 0.417 4.7538575414 -17.8528376176 -6.6377307512 # SOLV-273-TIP3-H1-HT - 1250 273 18 0.417 6.1167147327 -17.2345166777 -6.5004431499 # SOLV-273-TIP3-H2-HT - 1251 274 60 -0.834 7.0622332693 -17.8649231807 -15.6232053722 # SOLV-274-TIP3-OH2-OT - 1252 274 18 0.417 6.6350925647 -17.3886881879 -16.3645879253 # SOLV-274-TIP3-H1-HT - 1253 274 18 0.417 7.4715364354 -18.5918221168 -16.1353007256 # SOLV-274-TIP3-H2-HT - 1254 275 60 -0.834 -1.6054403932 -17.5530680378 -10.2619983365 # SOLV-275-TIP3-OH2-OT - 1255 275 18 0.417 -1.2952843017 -17.2465276724 -9.3968225723 # SOLV-275-TIP3-H1-HT - 1256 275 18 0.417 -2.0254266840 -18.4108230437 -10.0302312108 # SOLV-275-TIP3-H2-HT - 1257 276 60 -0.834 2.2472654566 -20.1738187562 -23.4697314084 # SOLV-276-TIP3-OH2-OT - 1258 276 18 0.417 1.7023166345 -20.3358185318 -22.6779935735 # SOLV-276-TIP3-H1-HT - 1259 276 18 0.417 1.5722852581 -20.0748555674 -24.1681980316 # SOLV-276-TIP3-H2-HT - 1260 277 60 -0.834 -4.9709127016 -20.6749183309 -16.2497884096 # SOLV-277-TIP3-OH2-OT - 1261 277 18 0.417 -4.4513409661 -20.5338141268 -15.4303683791 # SOLV-277-TIP3-H1-HT - 1262 277 18 0.417 -4.2857671200 -20.7201135229 -16.9248876782 # SOLV-277-TIP3-H2-HT - 1263 278 60 -0.834 -4.2514915111 -19.6445156969 -20.9265776387 # SOLV-278-TIP3-OH2-OT - 1264 278 18 0.417 -3.4742745878 -19.2539182628 -21.3793941716 # SOLV-278-TIP3-H1-HT - 1265 278 18 0.417 -4.7580010723 -18.8358584307 -20.7182385488 # SOLV-278-TIP3-H2-HT - 1266 279 60 -0.834 6.4385730434 -16.2822592642 -11.0124215314 # SOLV-279-TIP3-OH2-OT - 1267 279 18 0.417 6.7927760134 -16.9003464523 -11.6958363366 # SOLV-279-TIP3-H1-HT - 1268 279 18 0.417 5.8195767362 -16.8792491025 -10.5427952550 # SOLV-279-TIP3-H2-HT - 1269 280 60 -0.834 3.6379702602 -20.1123236981 -15.9894255699 # SOLV-280-TIP3-OH2-OT - 1270 280 18 0.417 2.7328255424 -20.1817270335 -15.6284208270 # SOLV-280-TIP3-H1-HT - 1271 280 18 0.417 4.1621801078 -20.5548773432 -15.2890671947 # SOLV-280-TIP3-H2-HT - 1272 281 60 -0.834 -1.8916297828 -18.4345300105 -17.2460171620 # SOLV-281-TIP3-OH2-OT - 1273 281 18 0.417 -2.6932000901 -18.1862151050 -17.7623574999 # SOLV-281-TIP3-H1-HT - 1274 281 18 0.417 -1.6111786214 -19.2791852480 -17.6525184503 # SOLV-281-TIP3-H2-HT - 1275 282 60 -0.834 1.3925023746 -18.5870334214 -19.3955888687 # SOLV-282-TIP3-OH2-OT - 1276 282 18 0.417 2.3701701047 -18.5842750364 -19.3333176718 # SOLV-282-TIP3-H1-HT - 1277 282 18 0.417 1.2128190117 -18.0167620687 -20.1765097926 # SOLV-282-TIP3-H2-HT - 1278 283 60 -0.834 7.6445433306 -20.7084502801 -12.7733470115 # SOLV-283-TIP3-OH2-OT - 1279 283 18 0.417 7.1498950110 -20.7110338179 -11.9239354982 # SOLV-283-TIP3-H1-HT - 1280 283 18 0.417 6.9785837130 -21.0901025996 -13.3673075092 # SOLV-283-TIP3-H2-HT - 1281 284 60 -0.834 0.6277227462 -17.2852685022 -21.6556135628 # SOLV-284-TIP3-OH2-OT - 1282 284 18 0.417 -0.0170842806 -17.6015634327 -22.2994360067 # SOLV-284-TIP3-H1-HT - 1283 284 18 0.417 1.3532895419 -16.9406273060 -22.2165556273 # SOLV-284-TIP3-H2-HT - 1284 285 60 -0.834 -1.3470999658 -12.5408645316 -7.1004931329 # SOLV-285-TIP3-OH2-OT - 1285 285 18 0.417 -0.6745343858 -12.2590771937 -6.4631831488 # SOLV-285-TIP3-H1-HT - 1286 285 18 0.417 -2.1268087193 -12.6384740664 -6.5143750983 # SOLV-285-TIP3-H2-HT - 1287 286 60 -0.834 4.3550979693 -17.2317325903 -14.1358323794 # SOLV-286-TIP3-OH2-OT - 1288 286 18 0.417 5.0504072603 -17.7700599675 -14.5412168331 # SOLV-286-TIP3-H1-HT - 1289 286 18 0.417 4.0344643613 -17.8192728961 -13.4189079800 # SOLV-286-TIP3-H2-HT - 1290 287 60 -0.834 -0.5937611528 -20.9245505446 -17.6863226655 # SOLV-287-TIP3-OH2-OT - 1291 287 18 0.417 -1.1985971811 -21.6520856229 -17.4256063883 # SOLV-287-TIP3-H1-HT - 1292 287 18 0.417 0.0990845788 -21.4120825733 -18.1546941103 # SOLV-287-TIP3-H2-HT - 1293 288 60 -0.834 3.2407945401 -18.5680463056 -11.8705438961 # SOLV-288-TIP3-OH2-OT - 1294 288 18 0.417 2.3596373128 -18.1493870320 -11.7903904313 # SOLV-288-TIP3-H1-HT - 1295 288 18 0.417 3.7089033376 -18.2579719478 -11.0675463334 # SOLV-288-TIP3-H2-HT - 1296 289 60 -0.834 3.6874490761 -12.8383058730 -20.0288026286 # SOLV-289-TIP3-OH2-OT - 1297 289 18 0.417 2.9326451701 -13.2730703512 -20.4798469966 # SOLV-289-TIP3-H1-HT - 1298 289 18 0.417 3.2777589047 -12.6354184680 -19.1547180648 # SOLV-289-TIP3-H2-HT - 1299 290 60 -0.834 10.8423482577 -13.4355625620 -11.5437531830 # SOLV-290-TIP3-OH2-OT - 1300 290 18 0.417 11.4084283273 -12.8717318049 -12.1103030868 # SOLV-290-TIP3-H1-HT - 1301 290 18 0.417 10.0593737775 -13.5886297174 -12.1156109965 # SOLV-290-TIP3-H2-HT - 1302 291 60 -0.834 7.8859249581 -20.0898786773 -21.8084001407 # SOLV-291-TIP3-OH2-OT - 1303 291 18 0.417 6.9423880814 -20.1575662471 -22.0776820355 # SOLV-291-TIP3-H1-HT - 1304 291 18 0.417 7.9019897031 -19.2354987832 -21.3366075396 # SOLV-291-TIP3-H2-HT - 1305 292 60 -0.834 5.0544558186 -12.4436924407 -8.8880272654 # SOLV-292-TIP3-OH2-OT - 1306 292 18 0.417 5.0878762755 -12.7823911549 -7.9839985022 # SOLV-292-TIP3-H1-HT - 1307 292 18 0.417 4.8436284007 -11.5071617638 -8.7486327099 # SOLV-292-TIP3-H2-HT - 1308 293 60 -0.834 8.1428179405 -17.9702210799 -20.0472887322 # SOLV-293-TIP3-OH2-OT - 1309 293 18 0.417 9.0379498226 -18.0550091237 -19.6653097501 # SOLV-293-TIP3-H1-HT - 1310 293 18 0.417 8.1427373318 -17.0552632378 -20.3943739815 # SOLV-293-TIP3-H2-HT - 1311 294 60 -0.834 -0.9881336939 -13.3015383599 -14.3844777517 # SOLV-294-TIP3-OH2-OT - 1312 294 18 0.417 -0.4158602076 -13.4559440180 -15.1655445093 # SOLV-294-TIP3-H1-HT - 1313 294 18 0.417 -0.6471838562 -13.9775457690 -13.7744957837 # SOLV-294-TIP3-H2-HT - 1314 295 60 -0.834 5.7872628191 -11.2831079405 -20.8288835822 # SOLV-295-TIP3-OH2-OT - 1315 295 18 0.417 5.4072840230 -10.3865619294 -20.6788507389 # SOLV-295-TIP3-H1-HT - 1316 295 18 0.417 5.0375542715 -11.8586980496 -20.5644377953 # SOLV-295-TIP3-H2-HT - 1317 296 60 -0.834 -3.9240968495 -15.0365405195 -8.9568472121 # SOLV-296-TIP3-OH2-OT - 1318 296 18 0.417 -4.0045273238 -15.4356656892 -8.0686688029 # SOLV-296-TIP3-H1-HT - 1319 296 18 0.417 -4.6033185915 -15.5361900489 -9.4417608049 # SOLV-296-TIP3-H2-HT - 1320 297 60 -0.834 3.1531454607 -15.2518573224 -6.8054300743 # SOLV-297-TIP3-OH2-OT - 1321 297 18 0.417 2.5558016621 -15.6681412424 -7.4422748414 # SOLV-297-TIP3-H1-HT - 1322 297 18 0.417 3.9834768448 -15.7469389414 -6.9639950506 # SOLV-297-TIP3-H2-HT - 1323 298 60 -0.834 7.2632599808 -10.0708705348 -8.7956777139 # SOLV-298-TIP3-OH2-OT - 1324 298 18 0.417 6.3367920057 -9.8613188082 -9.0071464191 # SOLV-298-TIP3-H1-HT - 1325 298 18 0.417 7.3223266896 -9.7225605986 -7.8835074497 # SOLV-298-TIP3-H2-HT - 1326 299 60 -0.834 12.8354906854 -17.5001526560 -20.4502684861 # SOLV-299-TIP3-OH2-OT - 1327 299 18 0.417 12.2949543535 -17.6517973999 -21.2582005479 # SOLV-299-TIP3-H1-HT - 1328 299 18 0.417 13.0844232620 -16.5657715251 -20.6373764969 # SOLV-299-TIP3-H2-HT - 1329 300 60 -0.834 13.2532556919 -11.7977823683 -7.7329993909 # SOLV-300-TIP3-OH2-OT - 1330 300 18 0.417 12.3482663858 -11.7097087469 -8.1071822524 # SOLV-300-TIP3-H1-HT - 1331 300 18 0.417 13.7575949244 -11.9675065855 -8.5594942042 # SOLV-300-TIP3-H2-HT - 1332 301 60 -0.834 11.5858359203 -9.0139652561 -20.0258542448 # SOLV-301-TIP3-OH2-OT - 1333 301 18 0.417 10.9771139612 -9.6780456217 -19.6696994201 # SOLV-301-TIP3-H1-HT - 1334 301 18 0.417 11.7291650677 -9.3157995119 -20.9378406093 # SOLV-301-TIP3-H2-HT - 1335 302 60 -0.834 8.6874426805 -14.0729531224 -13.2958046180 # SOLV-302-TIP3-OH2-OT - 1336 302 18 0.417 7.7243567585 -14.2024009469 -13.3797136795 # SOLV-302-TIP3-H1-HT - 1337 302 18 0.417 9.0164144516 -14.8744298581 -13.7507781465 # SOLV-302-TIP3-H2-HT - 1338 303 60 -0.834 1.3947495234 -9.8100834439 -16.8260692169 # SOLV-303-TIP3-OH2-OT - 1339 303 18 0.417 1.6329690080 -8.9212925191 -17.1512425171 # SOLV-303-TIP3-H1-HT - 1340 303 18 0.417 0.4351039338 -9.7919075755 -16.8991902899 # SOLV-303-TIP3-H2-HT - 1341 304 60 -0.834 -2.8042622472 -15.2615681108 -22.0370588082 # SOLV-304-TIP3-OH2-OT - 1342 304 18 0.417 -2.3869860548 -14.5243734921 -21.5487343358 # SOLV-304-TIP3-H1-HT - 1343 304 18 0.417 -3.7505428652 -15.1152591849 -21.8302968044 # SOLV-304-TIP3-H2-HT - 1344 305 60 -0.834 2.2930468952 -12.2276295368 -17.7814830886 # SOLV-305-TIP3-OH2-OT - 1345 305 18 0.417 2.1080801944 -11.3479888320 -17.3957468642 # SOLV-305-TIP3-H1-HT - 1346 305 18 0.417 1.7325064776 -12.8018816165 -17.2238709857 # SOLV-305-TIP3-H2-HT - 1347 306 60 -0.834 3.2302225226 -8.0425693179 -11.0219415537 # SOLV-306-TIP3-OH2-OT - 1348 306 18 0.417 3.8430461981 -7.3031680555 -11.2244738772 # SOLV-306-TIP3-H1-HT - 1349 306 18 0.417 3.7908504799 -8.5875583238 -10.4407146104 # SOLV-306-TIP3-H2-HT - 1350 307 60 -0.834 1.2816898316 -7.0718659233 -17.8628981409 # SOLV-307-TIP3-OH2-OT - 1351 307 18 0.417 0.3445204535 -6.9437494045 -17.6113122350 # SOLV-307-TIP3-H1-HT - 1352 307 18 0.417 1.6890914126 -6.2589204073 -17.4869246998 # SOLV-307-TIP3-H2-HT - 1353 308 60 -0.834 6.3402725339 -12.0451089670 -11.2652114143 # SOLV-308-TIP3-OH2-OT - 1354 308 18 0.417 5.9550124336 -12.2489903890 -10.3825902231 # SOLV-308-TIP3-H1-HT - 1355 308 18 0.417 7.0480326120 -12.7004144388 -11.3146027127 # SOLV-308-TIP3-H2-HT - 1356 309 60 -0.834 9.2178760549 -10.9888736227 -22.4122144336 # SOLV-309-TIP3-OH2-OT - 1357 309 18 0.417 9.4107129865 -11.4159830563 -21.5501182103 # SOLV-309-TIP3-H1-HT - 1358 309 18 0.417 8.2905434390 -11.2597231762 -22.5699912393 # SOLV-309-TIP3-H2-HT - 1359 310 60 -0.834 9.4823173045 -7.7517790111 -9.0886168578 # SOLV-310-TIP3-OH2-OT - 1360 310 18 0.417 8.5706683200 -8.0362758451 -9.2826238958 # SOLV-310-TIP3-H1-HT - 1361 310 18 0.417 9.4969475574 -6.8887609703 -9.5518685057 # SOLV-310-TIP3-H2-HT - 1362 311 60 -0.834 13.5646153860 -6.5881258962 -22.0855329483 # SOLV-311-TIP3-OH2-OT - 1363 311 18 0.417 14.1459123788 -5.8249872600 -21.8912255334 # SOLV-311-TIP3-H1-HT - 1364 311 18 0.417 12.6992269428 -6.1859723866 -21.8554517425 # SOLV-311-TIP3-H2-HT - 1365 312 60 -0.834 -2.6316136650 -20.0782648327 -9.7270019856 # SOLV-312-TIP3-OH2-OT - 1366 312 18 0.417 -3.5640863419 -19.9934274291 -10.0021785258 # SOLV-312-TIP3-H1-HT - 1367 312 18 0.417 -2.6837376152 -20.9141961816 -9.2344444120 # SOLV-312-TIP3-H2-HT - 1368 313 60 -0.834 10.0398622118 -12.3675593826 -20.0763672136 # SOLV-313-TIP3-OH2-OT - 1369 313 18 0.417 9.6478488499 -13.1080873304 -19.5732982355 # SOLV-313-TIP3-H1-HT - 1370 313 18 0.417 10.9877502452 -12.5247312085 -19.9020169647 # SOLV-313-TIP3-H2-HT - 1371 314 60 -0.834 -2.8012291871 -8.5224201159 -11.1996042756 # SOLV-314-TIP3-OH2-OT - 1372 314 18 0.417 -2.5297242006 -9.3616973626 -10.7882614228 # SOLV-314-TIP3-H1-HT - 1373 314 18 0.417 -2.3938349788 -7.8797230679 -10.6040881782 # SOLV-314-TIP3-H2-HT - 1374 315 60 -0.834 3.5830159024 -10.1887532099 -23.2195348478 # SOLV-315-TIP3-OH2-OT - 1375 315 18 0.417 2.8081623263 -10.3253230599 -23.7743842647 # SOLV-315-TIP3-H1-HT - 1376 315 18 0.417 3.1874213248 -10.3146372984 -22.3379951678 # SOLV-315-TIP3-H2-HT - 1377 316 60 -0.834 1.7196719843 -10.3315456071 -21.0523612999 # SOLV-316-TIP3-OH2-OT - 1378 316 18 0.417 2.1460505302 -10.7834203564 -20.3100256911 # SOLV-316-TIP3-H1-HT - 1379 316 18 0.417 1.8428125544 -9.3880011074 -20.8107025211 # SOLV-316-TIP3-H2-HT - 1380 317 60 -0.834 -1.8492940273 -13.1305701028 -20.5693805052 # SOLV-317-TIP3-OH2-OT - 1381 317 18 0.417 -2.5899316514 -12.6991500714 -20.0935880624 # SOLV-317-TIP3-H1-HT - 1382 317 18 0.417 -1.4421580135 -12.3484364946 -20.9943308418 # SOLV-317-TIP3-H2-HT - 1383 318 60 -0.834 6.3231971800 -20.5398135420 -10.3578176108 # SOLV-318-TIP3-OH2-OT - 1384 318 18 0.417 7.0881040765 -20.3274623773 -9.7873556698 # SOLV-318-TIP3-H1-HT - 1385 318 18 0.417 6.0029883418 -21.3936497122 -9.9873727664 # SOLV-318-TIP3-H2-HT - 1386 319 60 -0.834 7.1534239072 -21.1197319717 -19.1659637634 # SOLV-319-TIP3-OH2-OT - 1387 319 18 0.417 7.2367930917 -20.6467367451 -20.0126095666 # SOLV-319-TIP3-H1-HT - 1388 319 18 0.417 7.6030838706 -20.5073110529 -18.5410457979 # SOLV-319-TIP3-H2-HT - 1389 320 60 -0.834 4.7251117459 -8.7983554105 -20.5270076648 # SOLV-320-TIP3-OH2-OT - 1390 320 18 0.417 3.8234086464 -8.4348800161 -20.4318824831 # SOLV-320-TIP3-H1-HT - 1391 320 18 0.417 5.2385292552 -7.9899950567 -20.6471072674 # SOLV-320-TIP3-H2-HT - 1392 321 60 -0.834 4.0100332445 -19.0355063726 -18.5112723844 # SOLV-321-TIP3-OH2-OT - 1393 321 18 0.417 4.7537124955 -18.4043852491 -18.3955406488 # SOLV-321-TIP3-H1-HT - 1394 321 18 0.417 3.8460939222 -19.2967412745 -17.5790618592 # SOLV-321-TIP3-H2-HT - 1395 322 60 -0.834 4.9161051118 -18.1226849381 -9.6595662240 # SOLV-322-TIP3-OH2-OT - 1396 322 18 0.417 5.0486090571 -17.9046316974 -8.7161529062 # SOLV-322-TIP3-H1-HT - 1397 322 18 0.417 5.3098337160 -19.0159856187 -9.7367340684 # SOLV-322-TIP3-H2-HT - 1398 323 60 -0.834 5.0048754610 -21.9953585262 -17.7257929642 # SOLV-323-TIP3-OH2-OT - 1399 323 18 0.417 4.8237993327 -21.2419523149 -17.1313751770 # SOLV-323-TIP3-H1-HT - 1400 323 18 0.417 5.7171323419 -21.6311189445 -18.3011923237 # SOLV-323-TIP3-H2-HT - 1401 324 60 -0.834 2.2105757572 -7.7150125671 -20.3743175533 # SOLV-324-TIP3-OH2-OT - 1402 324 18 0.417 2.1773563755 -6.8738781488 -20.8754843713 # SOLV-324-TIP3-H1-HT - 1403 324 18 0.417 1.8981557640 -7.4306084643 -19.4857775642 # SOLV-324-TIP3-H2-HT - 1404 325 60 -0.834 0.8701073265 -20.7464930912 -21.0753755861 # SOLV-325-TIP3-OH2-OT - 1405 325 18 0.417 0.8222800092 -20.0365287013 -20.4045543259 # SOLV-325-TIP3-H1-HT - 1406 325 18 0.417 1.7304106507 -21.1464301717 -20.8227444152 # SOLV-325-TIP3-H2-HT - 1407 326 60 -0.834 10.7524844573 -20.1689569118 -8.4590240681 # SOLV-326-TIP3-OH2-OT - 1408 326 18 0.417 9.8025595968 -19.9480661733 -8.5708377989 # SOLV-326-TIP3-H1-HT - 1409 326 18 0.417 10.9041549322 -20.5857837777 -9.3299227470 # SOLV-326-TIP3-H2-HT - 1410 327 60 -0.834 9.4494194351 -16.4976598208 -14.6118988642 # SOLV-327-TIP3-OH2-OT - 1411 327 18 0.417 8.5886836653 -16.9190222799 -14.7821283357 # SOLV-327-TIP3-H1-HT - 1412 327 18 0.417 9.8959056460 -17.1799952173 -14.0644961974 # SOLV-327-TIP3-H2-HT - 1413 328 60 -0.834 -0.8684690817 -10.9847027623 -22.1087054804 # SOLV-328-TIP3-OH2-OT - 1414 328 18 0.417 -0.0926732330 -10.5328612333 -21.7189604254 # SOLV-328-TIP3-H1-HT - 1415 328 18 0.417 -0.4014235176 -11.5696198024 -22.7353635592 # SOLV-328-TIP3-H2-HT - 1416 329 60 -0.834 -2.7187054116 -17.9334267075 -22.5759936225 # SOLV-329-TIP3-OH2-OT - 1417 329 18 0.417 -2.6012861416 -16.9929261227 -22.3103549386 # SOLV-329-TIP3-H1-HT - 1418 329 18 0.417 -3.3807197868 -17.8306205751 -23.2737855888 # SOLV-329-TIP3-H2-HT - 1419 330 60 -0.834 10.6915740262 -7.0349396366 -12.9510706720 # SOLV-330-TIP3-OH2-OT - 1420 330 18 0.417 10.5697272405 -6.3527126887 -13.6469633297 # SOLV-330-TIP3-H1-HT - 1421 330 18 0.417 11.6658873880 -6.9981225576 -12.8238399756 # SOLV-330-TIP3-H2-HT - 1422 331 60 -0.834 -1.8663046117 -22.9353547880 -14.1447029163 # SOLV-331-TIP3-OH2-OT - 1423 331 18 0.417 -1.9972190123 -22.9923628223 -15.1143108674 # SOLV-331-TIP3-H1-HT - 1424 331 18 0.417 -1.9861445111 -23.8538852442 -13.8591260031 # SOLV-331-TIP3-H2-HT - 1425 332 60 -0.834 -3.1002973351 -9.1275306767 -18.2406547526 # SOLV-332-TIP3-OH2-OT - 1426 332 18 0.417 -3.7563795393 -8.9070269965 -17.5645736604 # SOLV-332-TIP3-H1-HT - 1427 332 18 0.417 -3.2682196598 -8.4432233630 -18.9347260821 # SOLV-332-TIP3-H2-HT - 1428 333 60 -0.834 -3.7881881532 -6.7198280513 -6.0642924190 # SOLV-333-TIP3-OH2-OT - 1429 333 18 0.417 -3.0379171717 -7.3428220629 -6.0425793764 # SOLV-333-TIP3-H1-HT - 1430 333 18 0.417 -4.4171918482 -7.2300651255 -6.5858530009 # SOLV-333-TIP3-H2-HT - 1431 334 60 -0.834 5.5154086987 -8.1889159603 -23.5837378129 # SOLV-334-TIP3-OH2-OT - 1432 334 18 0.417 4.8161748229 -8.8750987463 -23.4921793154 # SOLV-334-TIP3-H1-HT - 1433 334 18 0.417 6.3079959973 -8.7404317018 -23.5251467213 # SOLV-334-TIP3-H2-HT - 1434 335 60 -0.834 7.1839746643 -9.2215337785 -6.1711733010 # SOLV-335-TIP3-OH2-OT - 1435 335 18 0.417 7.1345055648 -10.0817757285 -5.7136441098 # SOLV-335-TIP3-H1-HT - 1436 335 18 0.417 7.9942289981 -8.8433286672 -5.7580698919 # SOLV-335-TIP3-H2-HT - 1437 336 60 -0.834 9.5315409299 -8.4021274793 -23.1110826154 # SOLV-336-TIP3-OH2-OT - 1438 336 18 0.417 9.3392164261 -9.3166780242 -22.8122730660 # SOLV-336-TIP3-H1-HT - 1439 336 18 0.417 10.4697234481 -8.4743187758 -23.3115225588 # SOLV-336-TIP3-H2-HT - 1440 337 60 -0.834 -3.7596142248 -12.7324141879 -5.7718234897 # SOLV-337-TIP3-OH2-OT - 1441 337 18 0.417 -3.7209947091 -13.7018630292 -5.9002508906 # SOLV-337-TIP3-H1-HT - 1442 337 18 0.417 -4.5016537262 -12.4751374538 -6.3525098915 # SOLV-337-TIP3-H2-HT - 1443 338 60 -0.834 0.7925434099 -12.8639245999 -23.3765251109 # SOLV-338-TIP3-OH2-OT - 1444 338 18 0.417 1.0378593020 -13.0940204754 -22.4624474524 # SOLV-338-TIP3-H1-HT - 1445 338 18 0.417 1.2061747081 -13.6020761135 -23.8534712266 # SOLV-338-TIP3-H2-HT - 1446 339 60 -0.834 3.2668602978 -12.4934209577 -6.3192730825 # SOLV-339-TIP3-OH2-OT - 1447 339 18 0.417 2.8152219478 -12.0510955303 -7.0668163628 # SOLV-339-TIP3-H1-HT - 1448 339 18 0.417 3.1408210886 -13.4458896941 -6.5145562701 # SOLV-339-TIP3-H2-HT - 1449 340 60 -0.834 6.6892353555 -11.4935799170 -23.4952754416 # SOLV-340-TIP3-OH2-OT - 1450 340 18 0.417 6.1597467342 -11.3966488726 -22.6747988101 # SOLV-340-TIP3-H1-HT - 1451 340 18 0.417 6.0686249987 -11.9221414683 -24.0889423821 # SOLV-340-TIP3-H2-HT - 1452 341 60 -0.834 8.5015438866 -12.5405217430 -8.6143848436 # SOLV-341-TIP3-OH2-OT - 1453 341 18 0.417 9.4059359576 -12.2198985196 -8.8014410875 # SOLV-341-TIP3-H1-HT - 1454 341 18 0.417 7.9870234973 -11.7170250124 -8.7480626473 # SOLV-341-TIP3-H2-HT - 1455 342 60 -0.834 -2.9226103461 -15.4243241262 -6.1557612193 # SOLV-342-TIP3-OH2-OT - 1456 342 18 0.417 -2.0693465832 -15.7839910196 -6.4242009299 # SOLV-342-TIP3-H1-HT - 1457 342 18 0.417 -2.8222337067 -15.3885411323 -5.1785289542 # SOLV-342-TIP3-H2-HT - 1458 343 60 -0.834 1.5690046235 -14.1848540936 -21.1292183347 # SOLV-343-TIP3-OH2-OT - 1459 343 18 0.417 1.0618635286 -14.6025896809 -20.4047374591 # SOLV-343-TIP3-H1-HT - 1460 343 18 0.417 1.9360634650 -14.9627991001 -21.6033032180 # SOLV-343-TIP3-H2-HT - 1461 344 60 -0.834 0.9496737875 -16.5610398304 -8.8947593649 # SOLV-344-TIP3-OH2-OT - 1462 344 18 0.417 0.2888270002 -15.8355027493 -8.8311821835 # SOLV-344-TIP3-H1-HT - 1463 344 18 0.417 1.6378394895 -16.1556102297 -9.4713397974 # SOLV-344-TIP3-H2-HT - 1464 345 60 -0.834 2.7680931085 -16.0159553644 -22.8274664689 # SOLV-345-TIP3-OH2-OT - 1465 345 18 0.417 2.8433564150 -16.0874695794 -23.7947208869 # SOLV-345-TIP3-H1-HT - 1466 345 18 0.417 3.7171706187 -16.1130897535 -22.5733334831 # SOLV-345-TIP3-H2-HT - 1467 346 60 -0.834 6.3336565125 -14.0659719692 -5.5955802025 # SOLV-346-TIP3-OH2-OT - 1468 346 18 0.417 6.9496558814 -14.6424560630 -6.0668689363 # SOLV-346-TIP3-H1-HT - 1469 346 18 0.417 5.8765563147 -14.6935356973 -5.0073550589 # SOLV-346-TIP3-H2-HT - 1470 347 60 -0.834 11.9887394941 -13.7609338670 -23.5096466406 # SOLV-347-TIP3-OH2-OT - 1471 347 18 0.417 12.2790299818 -13.9293209259 -24.4161652531 # SOLV-347-TIP3-H1-HT - 1472 347 18 0.417 11.8212441146 -12.8081469971 -23.5172860652 # SOLV-347-TIP3-H2-HT - 1473 348 60 -0.834 1.5699956783 -18.9675435223 -7.8447053907 # SOLV-348-TIP3-OH2-OT - 1474 348 18 0.417 1.6753300732 -19.5645049043 -8.6128421906 # SOLV-348-TIP3-H1-HT - 1475 348 18 0.417 1.3872440035 -18.1081637881 -8.2897031842 # SOLV-348-TIP3-H2-HT - 1476 349 60 -0.834 1.8874000074 -20.5152625622 -10.2003017367 # SOLV-349-TIP3-OH2-OT - 1477 349 18 0.417 2.4122540096 -20.0380154018 -10.8710660602 # SOLV-349-TIP3-H1-HT - 1478 349 18 0.417 1.0141534404 -20.5876579636 -10.6417036359 # SOLV-349-TIP3-H2-HT - 1479 350 60 -0.834 3.0436999058 -15.3863433344 -10.1503303788 # SOLV-350-TIP3-OH2-OT - 1480 350 18 0.417 4.0016201577 -15.2765047743 -10.1198546341 # SOLV-350-TIP3-H1-HT - 1481 350 18 0.417 2.7552682287 -14.5409361892 -10.5545827006 # SOLV-350-TIP3-H2-HT - 1482 351 60 -0.834 7.5699469044 -17.4881825726 -5.3340869906 # SOLV-351-TIP3-OH2-OT - 1483 351 18 0.417 7.7553518722 -18.4359047361 -5.2490731122 # SOLV-351-TIP3-H1-HT - 1484 351 18 0.417 8.4590619514 -17.1218851037 -5.4553373130 # SOLV-351-TIP3-H2-HT - 1485 352 60 -0.834 8.9827623962 -14.6680578952 -7.0206344417 # SOLV-352-TIP3-OH2-OT - 1486 352 18 0.417 8.6940069012 -13.8649767954 -7.5186615204 # SOLV-352-TIP3-H1-HT - 1487 352 18 0.417 9.9575159149 -14.5783344869 -7.1074492225 # SOLV-352-TIP3-H2-HT - 1488 353 60 -0.834 -0.1213905592 -18.3230869062 -5.7297956153 # SOLV-353-TIP3-OH2-OT - 1489 353 18 0.417 -0.9029497990 -18.8873712158 -5.9003673297 # SOLV-353-TIP3-H1-HT - 1490 353 18 0.417 0.4141681518 -18.4775694229 -6.5346625424 # SOLV-353-TIP3-H2-HT - 1491 354 60 -0.834 2.5527036529 -23.2035042010 -10.0123057799 # SOLV-354-TIP3-OH2-OT - 1492 354 18 0.417 2.3934986797 -22.2347888508 -9.9945987117 # SOLV-354-TIP3-H1-HT - 1493 354 18 0.417 1.6619715408 -23.5317105119 -10.1838783876 # SOLV-354-TIP3-H2-HT - 1494 355 60 -0.834 3.8383633090 -19.2881540059 -6.3080443582 # SOLV-355-TIP3-OH2-OT - 1495 355 18 0.417 3.4152391895 -19.6092958320 -5.4907824505 # SOLV-355-TIP3-H1-HT - 1496 355 18 0.417 3.0425386784 -19.2100221975 -6.8763520497 # SOLV-355-TIP3-H2-HT - 1497 356 60 -0.834 6.5140697567 -19.9064758035 -6.9759573691 # SOLV-356-TIP3-OH2-OT - 1498 356 18 0.417 5.5672007506 -19.8931209633 -6.7281846558 # SOLV-356-TIP3-H1-HT - 1499 356 18 0.417 6.8687665271 -20.6169788065 -6.4111904814 # SOLV-356-TIP3-H2-HT - 1500 357 60 -0.834 8.0839203663 -21.5711450654 -5.1887842993 # SOLV-357-TIP3-OH2-OT - 1501 357 18 0.417 7.5332364075 -22.3768142418 -5.1418483544 # SOLV-357-TIP3-H1-HT - 1502 357 18 0.417 7.9204529153 -21.1540701891 -4.3153358124 # SOLV-357-TIP3-H2-HT - 1503 358 60 -0.834 -2.1233299086 -20.2202933207 -6.0886374833 # SOLV-358-TIP3-OH2-OT - 1504 358 18 0.417 -2.0390399078 -21.0341910772 -6.6262854539 # SOLV-358-TIP3-H1-HT - 1505 358 18 0.417 -1.9852626186 -20.5896195043 -5.1875738459 # SOLV-358-TIP3-H2-HT - 1506 359 60 -0.834 3.5063226711 -22.1925038455 -5.1642821400 # SOLV-359-TIP3-OH2-OT - 1507 359 18 0.417 3.2797818449 -22.8440930915 -5.8340879734 # SOLV-359-TIP3-H1-HT - 1508 359 18 0.417 2.7162121991 -21.6111904099 -5.1360126348 # SOLV-359-TIP3-H2-HT - 1509 360 60 -0.834 2.6422923224 -5.2873048384 -21.7240737117 # SOLV-360-TIP3-OH2-OT - 1510 360 18 0.417 3.6049993632 -5.4646559305 -21.7745414892 # SOLV-360-TIP3-H1-HT - 1511 360 18 0.417 2.6160648770 -4.3991849748 -21.3347646726 # SOLV-360-TIP3-H2-HT - 1512 361 60 -0.834 -3.6285594970 -10.6246527549 -22.3247445033 # SOLV-361-TIP3-OH2-OT - 1513 361 18 0.417 -2.6526247146 -10.5560864551 -22.2418120362 # SOLV-361-TIP3-H1-HT - 1514 361 18 0.417 -3.7116455560 -11.4073006952 -22.8812977213 # SOLV-361-TIP3-H2-HT - 1515 362 60 -0.834 -4.7898498607 -5.6116670111 -17.2042380249 # SOLV-362-TIP3-OH2-OT - 1516 362 18 0.417 -5.4056026054 -5.9704272206 -17.8830485609 # SOLV-362-TIP3-H1-HT - 1517 362 18 0.417 -4.6240834428 -6.4203703015 -16.6745489187 # SOLV-362-TIP3-H2-HT - 1518 363 60 -0.834 -4.2565712354 -7.7835803914 -15.5974584291 # SOLV-363-TIP3-OH2-OT - 1519 363 18 0.417 -4.6690248188 -8.4829393565 -15.0585062500 # SOLV-363-TIP3-H1-HT - 1520 363 18 0.417 -3.7403389216 -7.3256665071 -14.9101200701 # SOLV-363-TIP3-H2-HT - 1521 364 60 -0.834 13.3670809897 -6.7928109682 -12.3711241853 # SOLV-364-TIP3-OH2-OT - 1522 364 18 0.417 13.3390734508 -6.7490260710 -11.3948283744 # SOLV-364-TIP3-H1-HT - 1523 364 18 0.417 14.1989567969 -6.3394053245 -12.5728564830 # SOLV-364-TIP3-H2-HT - 1524 365 60 -0.834 12.8975734335 -7.2065131497 -9.6409121023 # SOLV-365-TIP3-OH2-OT - 1525 365 18 0.417 12.3338389028 -7.9292832839 -9.9888520259 # SOLV-365-TIP3-H1-HT - 1526 365 18 0.417 13.3249720979 -7.6699362746 -8.9008107290 # SOLV-365-TIP3-H2-HT - 1527 366 60 -0.834 11.3478002149 -11.3475987101 -4.8750998812 # SOLV-366-TIP3-OH2-OT - 1528 366 18 0.417 10.5266273033 -11.2260095538 -4.3585939436 # SOLV-366-TIP3-H1-HT - 1529 366 18 0.417 11.9100718297 -10.6356058253 -4.5066033128 # SOLV-366-TIP3-H2-HT - 1530 367 60 -0.834 12.7449240610 -13.0987906179 -19.5610299848 # SOLV-367-TIP3-OH2-OT - 1531 367 18 0.417 13.5007159306 -12.4897186899 -19.4345169577 # SOLV-367-TIP3-H1-HT - 1532 367 18 0.417 12.8721111264 -13.7200186353 -18.8092292998 # SOLV-367-TIP3-H2-HT - 1533 368 60 -0.834 13.1773030022 -15.0269855931 -17.6315509064 # SOLV-368-TIP3-OH2-OT - 1534 368 18 0.417 12.3166170348 -15.3708127473 -17.3069997086 # SOLV-368-TIP3-H1-HT - 1535 368 18 0.417 13.6887372323 -14.9187154028 -16.8009386912 # SOLV-368-TIP3-H2-HT - 1536 369 60 -0.834 13.0998734128 -12.0798751134 -12.4722839392 # SOLV-369-TIP3-OH2-OT - 1537 369 18 0.417 13.6598553929 -12.7746680122 -12.8786373359 # SOLV-369-TIP3-H1-HT - 1538 369 18 0.417 13.3751360550 -11.2790396587 -12.9592526714 # SOLV-369-TIP3-H2-HT - 1539 370 60 -0.834 11.2605307198 -9.3376478045 -10.4705168887 # SOLV-370-TIP3-OH2-OT - 1540 370 18 0.417 10.5108493168 -8.8745412543 -10.0402272998 # SOLV-370-TIP3-H1-HT - 1541 370 18 0.417 10.9008176329 -9.5184826120 -11.3652358125 # SOLV-370-TIP3-H2-HT - 1542 371 60 -0.834 13.3605557446 -14.9947825810 -21.4186055940 # SOLV-371-TIP3-OH2-OT - 1543 371 18 0.417 12.8289971641 -14.6981479819 -22.1864425911 # SOLV-371-TIP3-H1-HT - 1544 371 18 0.417 13.1006497731 -14.3127475520 -20.7602603441 # SOLV-371-TIP3-H2-HT - 1545 372 60 -0.834 11.5784855295 -17.7242533756 -22.8770341594 # SOLV-372-TIP3-OH2-OT - 1546 372 18 0.417 12.0809803269 -17.5064781287 -23.6698128595 # SOLV-372-TIP3-H1-HT - 1547 372 18 0.417 11.3071038836 -18.6519590299 -23.0522653459 # SOLV-372-TIP3-H2-HT - 1548 373 60 -0.834 10.7236682830 -16.1916024960 -17.0466501522 # SOLV-373-TIP3-OH2-OT - 1549 373 18 0.417 10.6668239536 -17.1297918666 -17.2897446860 # SOLV-373-TIP3-H1-HT - 1550 373 18 0.417 10.3269825277 -16.1931339656 -16.1461192702 # SOLV-373-TIP3-H2-HT - 1551 374 60 -0.834 -4.3326205979 -14.2978380444 -12.9967444178 # SOLV-374-TIP3-OH2-OT - 1552 374 18 0.417 -4.2228284799 -14.5394769441 -13.9406187398 # SOLV-374-TIP3-H1-HT - 1553 374 18 0.417 -3.4509293215 -14.5643476035 -12.6395584163 # SOLV-374-TIP3-H2-HT - 1554 375 60 -0.834 11.7303714513 -14.3787874888 -7.1917257287 # SOLV-375-TIP3-OH2-OT - 1555 375 18 0.417 12.3209175968 -15.1384294128 -7.3907660226 # SOLV-375-TIP3-H1-HT - 1556 375 18 0.417 12.2135575213 -13.6333266821 -7.5815744441 # SOLV-375-TIP3-H2-HT - 1557 376 60 -0.834 13.1436314433 -16.6994174769 -7.4744694650 # SOLV-376-TIP3-OH2-OT - 1558 376 18 0.417 12.2559802001 -17.0828041349 -7.3155042179 # SOLV-376-TIP3-H1-HT - 1559 376 18 0.417 13.7064786082 -17.4592250469 -7.2148092612 # SOLV-376-TIP3-H2-HT - 1560 377 60 -0.834 10.7860842821 -20.3005545091 -23.2107974942 # SOLV-377-TIP3-OH2-OT - 1561 377 18 0.417 11.5103071475 -20.8645078123 -22.8625503775 # SOLV-377-TIP3-H1-HT - 1562 377 18 0.417 10.0373407648 -20.5203836966 -22.6296287757 # SOLV-377-TIP3-H2-HT - 1563 378 60 -0.834 10.6675429878 -18.5975508861 -18.7983142583 # SOLV-378-TIP3-OH2-OT - 1564 378 18 0.417 11.0112720816 -19.5199569257 -18.7756274903 # SOLV-378-TIP3-H1-HT - 1565 378 18 0.417 11.4168755040 -18.1463721985 -19.2305423193 # SOLV-378-TIP3-H2-HT - 1566 379 60 -0.834 10.9639948187 -18.4184767391 -13.2869984204 # SOLV-379-TIP3-OH2-OT - 1567 379 18 0.417 11.9257507079 -18.2850492894 -13.4445040561 # SOLV-379-TIP3-H1-HT - 1568 379 18 0.417 10.9395716713 -18.2524679569 -12.3250629930 # SOLV-379-TIP3-H2-HT - 1569 380 60 -0.834 11.2919877707 -17.5336582093 -10.6111811951 # SOLV-380-TIP3-OH2-OT - 1570 380 18 0.417 10.4942715524 -17.1723862770 -10.1879967747 # SOLV-380-TIP3-H1-HT - 1571 380 18 0.417 11.8345853327 -16.7241317371 -10.7403886876 # SOLV-380-TIP3-H2-HT - 1572 381 60 -0.834 -4.5391578834 -19.1493220506 -6.8763523454 # SOLV-381-TIP3-OH2-OT - 1573 381 18 0.417 -3.6327233900 -19.4073661528 -6.6041460875 # SOLV-381-TIP3-H1-HT - 1574 381 18 0.417 -4.9879743074 -20.0148487725 -6.8002142643 # SOLV-381-TIP3-H2-HT - 1575 382 60 -0.834 14.0039251897 -23.1910964904 -5.1639147600 # SOLV-382-TIP3-OH2-OT - 1576 382 18 0.417 13.6695456024 -24.0582088228 -5.4042318517 # SOLV-382-TIP3-H1-HT - 1577 382 18 0.417 13.6268971553 -22.6262714415 -5.8737173257 # SOLV-382-TIP3-H2-HT - 1578 383 60 -0.834 11.4223263850 -21.2743421496 -18.7875207050 # SOLV-383-TIP3-OH2-OT - 1579 383 18 0.417 11.4628216348 -21.7180129876 -17.9125239901 # SOLV-383-TIP3-H1-HT - 1580 383 18 0.417 10.6961723151 -21.7889269829 -19.2015127524 # SOLV-383-TIP3-H2-HT - 1581 384 60 -0.834 -3.3892428155 -20.6137965608 -13.9951955731 # SOLV-384-TIP3-OH2-OT - 1582 384 18 0.417 -2.9368366908 -21.4785194733 -13.9131110941 # SOLV-384-TIP3-H1-HT - 1583 384 18 0.417 -2.6598471951 -20.0115594375 -13.7660666960 # SOLV-384-TIP3-H2-HT - 1584 385 60 -0.834 -5.2185982748 -17.7783983478 -13.2885719796 # SOLV-385-TIP3-OH2-OT - 1585 385 18 0.417 -4.4739642416 -17.7445010484 -13.9212890326 # SOLV-385-TIP3-H1-HT - 1586 385 18 0.417 -4.8666482584 -17.2782134404 -12.5452233467 # SOLV-385-TIP3-H2-HT - 1587 386 60 -0.834 12.8469759448 -21.5642943707 -7.0482253194 # SOLV-386-TIP3-OH2-OT - 1588 386 18 0.417 12.0434378240 -21.0387167459 -6.8693652577 # SOLV-386-TIP3-H1-HT - 1589 386 18 0.417 12.5656381237 -22.0381565433 -7.8544065328 # SOLV-386-TIP3-H2-HT - 1590 387 60 -0.834 13.0321822503 -21.5995250971 -22.1663248436 # SOLV-387-TIP3-OH2-OT - 1591 387 18 0.417 13.7149063025 -21.9129315459 -22.7733435123 # SOLV-387-TIP3-H1-HT - 1592 387 18 0.417 13.5299449173 -20.9082832173 -21.6811886060 # SOLV-387-TIP3-H2-HT - 1593 388 60 -0.834 -4.6518407732 -21.6853409199 -19.1172079584 # SOLV-388-TIP3-OH2-OT - 1594 388 18 0.417 -5.6084347081 -21.5611898327 -18.9566852495 # SOLV-388-TIP3-H1-HT - 1595 388 18 0.417 -4.4486020045 -20.8801060324 -19.6340582396 # SOLV-388-TIP3-H2-HT - 1596 389 60 -0.834 10.0964631988 -6.4883790291 -16.9891369480 # SOLV-389-TIP3-OH2-OT - 1597 389 18 0.417 10.8900715950 -6.5204077054 -17.5590106911 # SOLV-389-TIP3-H1-HT - 1598 389 18 0.417 10.4197727196 -6.0322856256 -16.1916852383 # SOLV-389-TIP3-H2-HT - 1599 390 60 -0.834 -4.3046850900 -22.3231539549 -10.5112116405 # SOLV-390-TIP3-OH2-OT - 1600 390 18 0.417 -5.0166344688 -22.7339291164 -10.0017910576 # SOLV-390-TIP3-H1-HT - 1601 390 18 0.417 -4.7959285094 -21.9083752095 -11.2421978614 # SOLV-390-TIP3-H2-HT - 1602 391 60 -0.834 -2.3960802819 -9.1469495585 -6.3802809928 # SOLV-391-TIP3-OH2-OT - 1603 391 18 0.417 -3.2102819736 -9.5120281699 -6.7535288146 # SOLV-391-TIP3-H1-HT - 1604 391 18 0.417 -2.4105478684 -9.5358285097 -5.4802903545 # SOLV-391-TIP3-H2-HT - 1605 392 60 -0.834 0.5371673208 -8.3713590274 -10.3516541589 # SOLV-392-TIP3-OH2-OT - 1606 392 18 0.417 0.2989117057 -7.4570535548 -10.6116543927 # SOLV-392-TIP3-H1-HT - 1607 392 18 0.417 1.5003827942 -8.3250690538 -10.5295795150 # SOLV-392-TIP3-H2-HT - 1608 393 60 -0.834 4.7987749930 -7.4703306427 -6.8835665096 # SOLV-393-TIP3-OH2-OT - 1609 393 18 0.417 4.6617309368 -7.0853897808 -6.0047645234 # SOLV-393-TIP3-H1-HT - 1610 393 18 0.417 5.7530119587 -7.3734469068 -6.9993846592 # SOLV-393-TIP3-H2-HT - 1611 394 60 -0.834 12.0948539255 -23.1983623490 -9.2537932198 # SOLV-394-TIP3-OH2-OT - 1612 394 18 0.417 11.4429808898 -22.6474505240 -9.7543256733 # SOLV-394-TIP3-H1-HT - 1613 394 18 0.417 12.2054051218 -23.9311486900 -9.8990575438 # SOLV-394-TIP3-H2-HT - 1614 395 60 -0.834 -2.3776382581 -5.4470007238 -10.1926846714 # SOLV-395-TIP3-OH2-OT - 1615 395 18 0.417 -3.1453494096 -4.9782180143 -10.5923659311 # SOLV-395-TIP3-H1-HT - 1616 395 18 0.417 -2.5068300029 -5.2470378497 -9.2605041946 # SOLV-395-TIP3-H2-HT - 1617 396 60 -0.834 0.1611047603 -5.7727001684 -11.0840009784 # SOLV-396-TIP3-OH2-OT - 1618 396 18 0.417 -0.7637336291 -5.5797011064 -10.8112404113 # SOLV-396-TIP3-H1-HT - 1619 396 18 0.417 0.2458156902 -5.2430879831 -11.9034903530 # SOLV-396-TIP3-H2-HT - 1620 397 60 -0.834 4.9119048320 -5.9859793981 -11.8290402374 # SOLV-397-TIP3-OH2-OT - 1621 397 18 0.417 4.4439943155 -5.5466384775 -12.5580599777 # SOLV-397-TIP3-H1-HT - 1622 397 18 0.417 5.0111476568 -5.2562582799 -11.1819680576 # SOLV-397-TIP3-H2-HT - 1623 398 60 -0.834 7.2195572124 -7.2186104965 -10.7917068449 # SOLV-398-TIP3-OH2-OT - 1624 398 18 0.417 6.4262963461 -6.7919020851 -11.1665529757 # SOLV-398-TIP3-H1-HT - 1625 398 18 0.417 7.8919334706 -6.5192836592 -10.9032641948 # SOLV-398-TIP3-H2-HT - 1626 399 60 -0.834 9.5501015835 -5.5973063539 -10.8789637388 # SOLV-399-TIP3-OH2-OT - 1627 399 18 0.417 9.7632632459 -4.6629315852 -11.0809405824 # SOLV-399-TIP3-H1-HT - 1628 399 18 0.417 9.9650906343 -6.0622039903 -11.6377057437 # SOLV-399-TIP3-H2-HT - 1629 400 60 -0.834 -2.7874853319 -6.7574429936 -13.3913486202 # SOLV-400-TIP3-OH2-OT - 1630 400 18 0.417 -2.8292505958 -7.2909063816 -12.5691255672 # SOLV-400-TIP3-H1-HT - 1631 400 18 0.417 -1.9491409601 -7.1185409232 -13.7608981516 # SOLV-400-TIP3-H2-HT - 1632 401 60 -0.834 -0.6336802867 -8.0230875797 -14.4249670390 # SOLV-401-TIP3-OH2-OT - 1633 401 18 0.417 -0.7494946134 -8.9682744876 -14.1659556788 # SOLV-401-TIP3-H1-HT - 1634 401 18 0.417 0.2763177525 -7.8635596389 -14.0903465456 # SOLV-401-TIP3-H2-HT - 1635 402 60 -0.834 1.9999773790 -7.7765488712 -13.4787881923 # SOLV-402-TIP3-OH2-OT - 1636 402 18 0.417 2.0974280933 -8.7261258251 -13.7015640182 # SOLV-402-TIP3-H1-HT - 1637 402 18 0.417 2.3906268591 -7.7937324350 -12.5811297804 # SOLV-402-TIP3-H2-HT - 1638 403 60 -0.834 5.3673444703 -21.7455644687 -14.5500728580 # SOLV-403-TIP3-OH2-OT - 1639 403 18 0.417 4.6183692709 -22.3625370334 -14.4038903927 # SOLV-403-TIP3-H1-HT - 1640 403 18 0.417 6.1080076787 -22.3580595775 -14.7012145086 # SOLV-403-TIP3-H2-HT - 1641 404 60 -0.834 10.6247670283 -23.8230975254 -14.4302011375 # SOLV-404-TIP3-OH2-OT - 1642 404 18 0.417 11.1876807462 -23.3939191824 -15.1028586017 # SOLV-404-TIP3-H1-HT - 1643 404 18 0.417 9.7614377897 -23.4242832741 -14.6213745643 # SOLV-404-TIP3-H2-HT - 1644 405 60 -0.834 12.1144406858 -22.6787112668 -16.5313933261 # SOLV-405-TIP3-OH2-OT - 1645 405 18 0.417 12.7671389764 -23.2618904838 -16.9436974184 # SOLV-405-TIP3-H1-HT - 1646 405 18 0.417 12.6667627148 -21.8968182982 -16.2905735398 # SOLV-405-TIP3-H2-HT - 1647 406 60 -0.834 -2.0798150727 -23.0780127933 -16.9079738780 # SOLV-406-TIP3-OH2-OT - 1648 406 18 0.417 -2.6557468099 -23.4474218284 -17.5882073956 # SOLV-406-TIP3-H1-HT - 1649 406 18 0.417 -1.3640099279 -23.7565345618 -16.8384407669 # SOLV-406-TIP3-H2-HT - 1650 407 60 -0.834 -3.1277695396 -23.2254079542 -20.7906200993 # SOLV-407-TIP3-OH2-OT - 1651 407 18 0.417 -2.6433623887 -22.4881968949 -21.2195017281 # SOLV-407-TIP3-H1-HT - 1652 407 18 0.417 -3.6755571925 -22.7363023115 -20.1394219368 # SOLV-407-TIP3-H2-HT - 1653 408 60 -0.834 2.5345150578 -23.0566072485 -17.1410356144 # SOLV-408-TIP3-OH2-OT - 1654 408 18 0.417 3.4070240841 -22.7183837678 -17.3976026760 # SOLV-408-TIP3-H1-HT - 1655 408 18 0.417 2.6741023201 -23.1931854520 -16.1847928276 # SOLV-408-TIP3-H2-HT - 1656 409 60 -0.834 7.7964088420 -23.2430414637 -14.9692810705 # SOLV-409-TIP3-OH2-OT - 1657 409 18 0.417 7.5761404900 -23.4830781525 -15.8904826557 # SOLV-409-TIP3-H1-HT - 1658 409 18 0.417 7.4188801893 -24.0025132236 -14.4891555302 # SOLV-409-TIP3-H2-HT - 1659 410 60 -0.834 9.3681926424 -22.7856052005 -19.7119249691 # SOLV-410-TIP3-OH2-OT - 1660 410 18 0.417 8.5223762570 -22.3177763164 -19.5531150635 # SOLV-410-TIP3-H1-HT - 1661 410 18 0.417 9.1927783669 -23.6453953602 -19.2713901734 # SOLV-410-TIP3-H2-HT - 1662 411 60 -0.834 -3.3864359001 -7.2238510766 -20.1844527246 # SOLV-411-TIP3-OH2-OT - 1663 411 18 0.417 -4.1332372179 -7.2873068528 -20.8086155880 # SOLV-411-TIP3-H1-HT - 1664 411 18 0.417 -3.2924406561 -6.2525754592 -20.1542588723 # SOLV-411-TIP3-H2-HT - 1665 412 60 -0.834 -1.5819867478 -21.3669395152 -22.1801196879 # SOLV-412-TIP3-OH2-OT - 1666 412 18 0.417 -1.3343497748 -21.9693616577 -22.9067389599 # SOLV-412-TIP3-H1-HT - 1667 412 18 0.417 -0.7071304909 -21.1242488760 -21.8036589519 # SOLV-412-TIP3-H2-HT - 1668 413 60 -0.834 3.4270204980 -21.1964060438 -20.1033162652 # SOLV-413-TIP3-OH2-OT - 1669 413 18 0.417 3.5414703783 -21.8719256332 -19.4186453825 # SOLV-413-TIP3-H1-HT - 1670 413 18 0.417 3.6788843717 -20.3934437355 -19.5973452424 # SOLV-413-TIP3-H2-HT - 1671 414 60 -0.834 5.2401759088 -6.1363001534 -21.7790500584 # SOLV-414-TIP3-OH2-OT - 1672 414 18 0.417 6.2130677922 -5.9779411753 -21.8315141419 # SOLV-414-TIP3-H1-HT - 1673 414 18 0.417 5.2066210281 -6.8638588206 -22.4413886696 # SOLV-414-TIP3-H2-HT - 1674 415 60 -0.834 12.2070638509 -6.6263008829 -18.8683637699 # SOLV-415-TIP3-OH2-OT - 1675 415 18 0.417 12.0180287890 -7.5190458145 -19.2447267156 # SOLV-415-TIP3-H1-HT - 1676 415 18 0.417 11.9998770312 -6.0597613551 -19.6400183232 # SOLV-415-TIP3-H2-HT - 1677 416 60 -0.834 -2.0264054499 -22.7408404491 -7.3588462535 # SOLV-416-TIP3-OH2-OT - 1678 416 18 0.417 -2.7547914218 -23.3686141709 -7.2415336554 # SOLV-416-TIP3-H1-HT - 1679 416 18 0.417 -1.4149646427 -23.0518062442 -6.6566559878 # SOLV-416-TIP3-H2-HT - 1680 417 60 -0.834 -0.3520567598 -23.6357536113 -5.3626941555 # SOLV-417-TIP3-OH2-OT - 1681 417 18 0.417 0.6043531236 -23.7627390637 -5.3785879956 # SOLV-417-TIP3-H1-HT - 1682 417 18 0.417 -0.6725743905 -24.5383089838 -5.2044483712 # SOLV-417-TIP3-H2-HT - 1683 418 60 -0.834 -2.1334893199 -6.3861771761 -23.1892026341 # SOLV-418-TIP3-OH2-OT - 1684 418 18 0.417 -2.3074905476 -6.4609974883 -22.2395224982 # SOLV-418-TIP3-H1-HT - 1685 418 18 0.417 -1.4850020227 -7.0891099299 -23.3476653852 # SOLV-418-TIP3-H2-HT - 1686 419 60 -0.834 11.2147311135 -7.7495766726 -6.9374273615 # SOLV-419-TIP3-OH2-OT - 1687 419 18 0.417 10.5841090425 -7.8806915518 -7.6805837686 # SOLV-419-TIP3-H1-HT - 1688 419 18 0.417 10.9672325982 -6.8585190786 -6.6618630565 # SOLV-419-TIP3-H2-HT - 1689 420 60 -0.834 16.7883195311 -15.2920025638 -11.8484235379 # SOLV-420-TIP3-OH2-OT - 1690 420 18 0.417 16.8234418772 -16.1147716345 -11.3228939236 # SOLV-420-TIP3-H1-HT - 1691 420 18 0.417 17.5657219169 -14.8283036202 -11.5130689205 # SOLV-420-TIP3-H2-HT - 1692 421 60 -0.834 17.9943411767 -10.6203855259 -13.6503236388 # SOLV-421-TIP3-OH2-OT - 1693 421 18 0.417 17.7569203987 -11.5477894989 -13.8601666638 # SOLV-421-TIP3-H1-HT - 1694 421 18 0.417 18.9585738768 -10.7099326146 -13.5185817513 # SOLV-421-TIP3-H2-HT - 1695 422 60 -0.834 14.6580653709 -17.3151689131 -18.3620863180 # SOLV-422-TIP3-OH2-OT - 1696 422 18 0.417 14.2693119555 -16.4903866305 -18.0121839759 # SOLV-422-TIP3-H1-HT - 1697 422 18 0.417 14.0235468665 -17.5063378537 -19.0724083928 # SOLV-422-TIP3-H2-HT - 1698 423 60 -0.834 15.0925774650 -15.0120608900 -15.6197689298 # SOLV-423-TIP3-OH2-OT - 1699 423 18 0.417 15.4176266957 -15.9021358989 -15.3497301368 # SOLV-423-TIP3-H1-HT - 1700 423 18 0.417 15.9167187863 -14.5212140481 -15.7293624992 # SOLV-423-TIP3-H2-HT - 1701 424 60 -0.834 23.0063175784 -12.0154112051 -12.9182342832 # SOLV-424-TIP3-OH2-OT - 1702 424 18 0.417 23.6533397898 -12.7555807104 -13.0007180634 # SOLV-424-TIP3-H1-HT - 1703 424 18 0.417 23.5810677547 -11.2508042098 -13.1461632255 # SOLV-424-TIP3-H2-HT - 1704 425 60 -0.834 19.2800204750 -19.8298141837 -15.4347224950 # SOLV-425-TIP3-OH2-OT - 1705 425 18 0.417 19.4878905276 -18.9727772224 -15.8613880344 # SOLV-425-TIP3-H1-HT - 1706 425 18 0.417 18.8526422774 -20.2899215785 -16.1840235529 # SOLV-425-TIP3-H2-HT - 1707 426 60 -0.834 15.9695661288 -17.4736602014 -14.8103999686 # SOLV-426-TIP3-OH2-OT - 1708 426 18 0.417 16.5944368583 -17.9287602682 -14.2128637620 # SOLV-426-TIP3-H1-HT - 1709 426 18 0.417 16.2392482243 -17.8547210448 -15.6723331512 # SOLV-426-TIP3-H2-HT - 1710 427 60 -0.834 20.8431932844 -16.0699070857 -15.3053616481 # SOLV-427-TIP3-OH2-OT - 1711 427 18 0.417 21.6306124208 -16.6238025871 -15.1139394598 # SOLV-427-TIP3-H1-HT - 1712 427 18 0.417 20.3620255920 -16.6678275894 -15.9194606055 # SOLV-427-TIP3-H2-HT - 1713 428 60 -0.834 18.2287916598 -20.9249436360 -11.3456245381 # SOLV-428-TIP3-OH2-OT - 1714 428 18 0.417 17.9857683587 -20.3457987799 -12.0928172436 # SOLV-428-TIP3-H1-HT - 1715 428 18 0.417 17.4716912287 -20.7466143180 -10.7464845026 # SOLV-428-TIP3-H2-HT - 1716 429 60 -0.834 20.9276776677 -13.1671904487 -11.4649323236 # SOLV-429-TIP3-OH2-OT - 1717 429 18 0.417 20.3591442274 -12.4678562683 -11.0678616644 # SOLV-429-TIP3-H1-HT - 1718 429 18 0.417 21.6414786386 -12.6304699827 -11.8683171996 # SOLV-429-TIP3-H2-HT - 1719 430 60 -0.834 17.7239470821 -19.1097782839 -13.3803872038 # SOLV-430-TIP3-OH2-OT - 1720 430 18 0.417 18.3477013538 -18.5259181496 -12.8935971288 # SOLV-430-TIP3-H1-HT - 1721 430 18 0.417 18.3282397845 -19.4488711525 -14.0845654116 # SOLV-430-TIP3-H2-HT - 1722 431 60 -0.834 19.3652050810 -11.1536817020 -10.3213015273 # SOLV-431-TIP3-OH2-OT - 1723 431 18 0.417 19.3497420665 -10.1830341235 -10.4515116752 # SOLV-431-TIP3-H1-HT - 1724 431 18 0.417 18.4295816580 -11.2826246827 -10.0511199111 # SOLV-431-TIP3-H2-HT - 1725 432 60 -0.834 15.0498303643 -11.4703444470 -19.6521638323 # SOLV-432-TIP3-OH2-OT - 1726 432 18 0.417 14.9249435240 -11.0040171737 -20.4999774975 # SOLV-432-TIP3-H1-HT - 1727 432 18 0.417 15.3462541670 -10.7348378476 -19.0729425949 # SOLV-432-TIP3-H2-HT - 1728 433 60 -0.834 21.6815325385 -23.4121701874 -14.5595911100 # SOLV-433-TIP3-OH2-OT - 1729 433 18 0.417 22.2646954936 -23.8925905352 -13.9594461332 # SOLV-433-TIP3-H1-HT - 1730 433 18 0.417 21.0041829192 -23.0559885097 -13.9558146047 # SOLV-433-TIP3-H2-HT - 1731 434 60 -0.834 19.4042781886 -14.0139524390 -16.5353310521 # SOLV-434-TIP3-OH2-OT - 1732 434 18 0.417 19.1517892028 -14.3734960263 -17.4115664091 # SOLV-434-TIP3-H1-HT - 1733 434 18 0.417 19.9716972415 -14.7283957374 -16.1782144716 # SOLV-434-TIP3-H2-HT - 1734 435 60 -0.834 20.7615921941 -10.5216339692 -13.9581542671 # SOLV-435-TIP3-OH2-OT - 1735 435 18 0.417 20.9264148353 -10.5648350184 -14.9124691345 # SOLV-435-TIP3-H1-HT - 1736 435 18 0.417 21.4508853105 -11.1131410918 -13.5940633681 # SOLV-435-TIP3-H2-HT - 1737 436 60 -0.834 19.6696493345 -15.1284282695 -12.9542408449 # SOLV-436-TIP3-OH2-OT - 1738 436 18 0.417 20.2031641734 -15.3248483839 -13.7541860268 # SOLV-436-TIP3-H1-HT - 1739 436 18 0.417 20.2017535525 -14.4404310124 -12.5001811743 # SOLV-436-TIP3-H2-HT - 1740 437 60 -0.834 20.9337648311 -10.9622147188 -8.0521926389 # SOLV-437-TIP3-OH2-OT - 1741 437 18 0.417 20.3331392233 -10.3342811982 -7.6002501704 # SOLV-437-TIP3-H1-HT - 1742 437 18 0.417 20.3740584196 -11.2191604407 -8.8139157175 # SOLV-437-TIP3-H2-HT - 1743 438 60 -0.834 17.7316669596 -14.8354986954 -8.7877284960 # SOLV-438-TIP3-OH2-OT - 1744 438 18 0.417 17.7915427315 -14.0609642950 -8.1907921737 # SOLV-438-TIP3-H1-HT - 1745 438 18 0.417 16.7620517205 -14.8631276378 -8.9311669248 # SOLV-438-TIP3-H2-HT - 1746 439 60 -0.834 19.0102310831 -8.9524664843 -7.5014164502 # SOLV-439-TIP3-OH2-OT - 1747 439 18 0.417 18.9706379774 -8.7341889958 -8.4546081311 # SOLV-439-TIP3-H1-HT - 1748 439 18 0.417 18.0578313946 -9.0566745770 -7.2766537476 # SOLV-439-TIP3-H2-HT - 1749 440 60 -0.834 18.5764342503 -14.9110807435 -19.1047629301 # SOLV-440-TIP3-OH2-OT - 1750 440 18 0.417 18.0029477729 -14.2602276893 -19.5625399924 # SOLV-440-TIP3-H1-HT - 1751 440 18 0.417 18.0655713874 -15.7239568273 -19.1984886474 # SOLV-440-TIP3-H2-HT - 1752 441 60 -0.834 14.4930340208 -12.4818547205 -10.0554870552 # SOLV-441-TIP3-OH2-OT - 1753 441 18 0.417 13.9770541980 -12.4078080718 -10.8854438492 # SOLV-441-TIP3-H1-HT - 1754 441 18 0.417 14.6595448984 -13.4439527747 -9.9891097578 # SOLV-441-TIP3-H2-HT - 1755 442 60 -0.834 14.3848835122 -9.6594547169 -13.4610003961 # SOLV-442-TIP3-OH2-OT - 1756 442 18 0.417 15.3145093273 -9.8159423250 -13.2395916202 # SOLV-442-TIP3-H1-HT - 1757 442 18 0.417 14.1375752742 -8.9992442200 -12.7937391512 # SOLV-442-TIP3-H2-HT - 1758 443 60 -0.834 22.9232527319 -9.1824469061 -8.7597848114 # SOLV-443-TIP3-OH2-OT - 1759 443 18 0.417 23.2421075004 -9.0768182415 -7.8608439919 # SOLV-443-TIP3-H1-HT - 1760 443 18 0.417 22.2778460189 -9.9112702058 -8.6428571384 # SOLV-443-TIP3-H2-HT - 1761 444 60 -0.834 24.3794194065 -5.4833470599 -18.7760866684 # SOLV-444-TIP3-OH2-OT - 1762 444 18 0.417 23.8414654934 -5.8075989800 -19.5052293499 # SOLV-444-TIP3-H1-HT - 1763 444 18 0.417 24.5122740651 -4.5420713607 -19.0001908323 # SOLV-444-TIP3-H2-HT - 1764 445 60 -0.834 17.5549595164 -7.0952261677 -16.9699804659 # SOLV-445-TIP3-OH2-OT - 1765 445 18 0.417 17.7125970850 -7.4175468381 -16.0532090078 # SOLV-445-TIP3-H1-HT - 1766 445 18 0.417 17.0475981380 -7.8321558192 -17.3530551095 # SOLV-445-TIP3-H2-HT - 1767 446 60 -0.834 16.8068725909 -11.1287686056 -9.3819948859 # SOLV-446-TIP3-OH2-OT - 1768 446 18 0.417 16.9781305470 -11.5043714640 -8.4973228227 # SOLV-446-TIP3-H1-HT - 1769 446 18 0.417 15.9675031285 -11.5724628960 -9.6235349243 # SOLV-446-TIP3-H2-HT - 1770 447 60 -0.834 19.4233690175 -22.8347740198 -12.8732680712 # SOLV-447-TIP3-OH2-OT - 1771 447 18 0.417 18.6489753921 -22.7901247902 -13.4743508891 # SOLV-447-TIP3-H1-HT - 1772 447 18 0.417 19.1201451638 -22.1718560892 -12.2156277325 # SOLV-447-TIP3-H2-HT - 1773 448 60 -0.834 23.6457233601 -20.2387291029 -22.1517630825 # SOLV-448-TIP3-OH2-OT - 1774 448 18 0.417 22.9522474291 -20.6193273926 -21.5869111210 # SOLV-448-TIP3-H1-HT - 1775 448 18 0.417 23.5272370571 -20.7388945856 -22.9660712571 # SOLV-448-TIP3-H2-HT - 1776 449 60 -0.834 19.4855941807 -17.6518727167 -11.8806651877 # SOLV-449-TIP3-OH2-OT - 1777 449 18 0.417 18.8119276624 -17.5920002278 -11.1706884282 # SOLV-449-TIP3-H1-HT - 1778 449 18 0.417 19.5050458495 -16.7267901266 -12.2108640861 # SOLV-449-TIP3-H2-HT - 1779 450 60 -0.834 19.4673782846 -17.6381898622 -17.0290401331 # SOLV-450-TIP3-OH2-OT - 1780 450 18 0.417 18.5020927054 -17.7820409687 -17.1380222945 # SOLV-450-TIP3-H1-HT - 1781 450 18 0.417 19.7946631046 -17.9851365549 -17.8891366954 # SOLV-450-TIP3-H2-HT - 1782 451 60 -0.834 17.2507411012 -17.5434366180 -10.2287247982 # SOLV-451-TIP3-OH2-OT - 1783 451 18 0.417 17.2704245645 -17.1117294974 -9.3623321883 # SOLV-451-TIP3-H1-HT - 1784 451 18 0.417 16.8293537479 -18.4040926559 -10.0136923749 # SOLV-451-TIP3-H2-HT - 1785 452 60 -0.834 20.7817596141 -20.0434286129 -23.5344441096 # SOLV-452-TIP3-OH2-OT - 1786 452 18 0.417 20.3300064396 -20.2412075260 -22.6925582695 # SOLV-452-TIP3-H1-HT - 1787 452 18 0.417 20.0223741704 -19.9417761439 -24.1427852889 # SOLV-452-TIP3-H2-HT - 1788 453 60 -0.834 13.8809373401 -20.6550626444 -16.2650571090 # SOLV-453-TIP3-OH2-OT - 1789 453 18 0.417 14.3949252277 -20.5222455128 -15.4396608083 # SOLV-453-TIP3-H1-HT - 1790 453 18 0.417 14.5709218165 -20.6877811976 -16.9347116343 # SOLV-453-TIP3-H2-HT - 1791 454 60 -0.834 14.6028900559 -19.6421704987 -20.9126108768 # SOLV-454-TIP3-OH2-OT - 1792 454 18 0.417 15.3648159628 -19.2473656515 -21.3887450068 # SOLV-454-TIP3-H1-HT - 1793 454 18 0.417 14.0870238967 -18.8371882585 -20.7143880081 # SOLV-454-TIP3-H2-HT - 1794 455 60 -0.834 21.8779392774 -20.3076222439 -16.1723478575 # SOLV-455-TIP3-OH2-OT - 1795 455 18 0.417 21.0396625906 -20.3302112993 -15.6690162974 # SOLV-455-TIP3-H1-HT - 1796 455 18 0.417 22.4439439326 -19.8045948316 -15.5627104447 # SOLV-455-TIP3-H2-HT - 1797 456 60 -0.834 16.8873574374 -18.4412366257 -17.2614803769 # SOLV-456-TIP3-OH2-OT - 1798 456 18 0.417 16.0811778335 -18.1680052320 -17.7608901025 # SOLV-456-TIP3-H1-HT - 1799 456 18 0.417 17.1480509111 -19.2785343155 -17.6943094173 # SOLV-456-TIP3-H2-HT - 1800 457 60 -0.834 20.2974517811 -18.6197710455 -19.4085836646 # SOLV-457-TIP3-OH2-OT - 1801 457 18 0.417 21.2688597967 -18.5306156128 -19.3631132970 # SOLV-457-TIP3-H1-HT - 1802 457 18 0.417 20.0536660767 -18.0401313330 -20.1670563017 # SOLV-457-TIP3-H2-HT - 1803 458 60 -0.834 19.4418747017 -17.3395204607 -21.6370778621 # SOLV-458-TIP3-OH2-OT - 1804 458 18 0.417 18.7354768719 -17.6324893389 -22.2269568669 # SOLV-458-TIP3-H1-HT - 1805 458 18 0.417 20.1095802975 -16.9828021740 -22.2590636393 # SOLV-458-TIP3-H2-HT - 1806 459 60 -0.834 17.4813039955 -12.6919092732 -6.9700886647 # SOLV-459-TIP3-OH2-OT - 1807 459 18 0.417 18.0538806015 -12.8302384115 -6.1865074187 # SOLV-459-TIP3-H1-HT - 1808 459 18 0.417 16.6256585091 -12.6193359682 -6.5016997420 # SOLV-459-TIP3-H2-HT - 1809 460 60 -0.834 22.9627667787 -17.8228316352 -14.8012139717 # SOLV-460-TIP3-OH2-OT - 1810 460 18 0.417 23.8525136454 -17.7715006495 -15.1785151618 # SOLV-460-TIP3-H1-HT - 1811 460 18 0.417 23.1837820767 -17.8073936868 -13.8486182481 # SOLV-460-TIP3-H2-HT - 1812 461 60 -0.834 18.1743940111 -20.8838007084 -17.7569371994 # SOLV-461-TIP3-OH2-OT - 1813 461 18 0.417 17.5779434301 -21.6166880115 -17.4900157102 # SOLV-461-TIP3-H1-HT - 1814 461 18 0.417 18.8888797505 -21.3657426245 -18.1949420851 # SOLV-461-TIP3-H2-HT - 1815 462 60 -0.834 21.9108595665 -19.0461004630 -11.6928145619 # SOLV-462-TIP3-OH2-OT - 1816 462 18 0.417 21.1650147818 -18.4326717673 -11.8382463508 # SOLV-462-TIP3-H1-HT - 1817 462 18 0.417 22.5757930293 -18.4941142650 -11.2443259290 # SOLV-462-TIP3-H2-HT - 1818 463 60 -0.834 22.1656519417 -12.1644487706 -20.1855182736 # SOLV-463-TIP3-OH2-OT - 1819 463 18 0.417 21.6605741252 -12.9361353181 -20.5103326702 # SOLV-463-TIP3-H1-HT - 1820 463 18 0.417 21.9894974223 -12.2234948229 -19.2193132628 # SOLV-463-TIP3-H2-HT - 1821 464 60 -0.834 17.8147644553 -13.3115170574 -14.3569317869 # SOLV-464-TIP3-OH2-OT - 1822 464 18 0.417 18.3992211011 -13.4573351724 -15.1287198614 # SOLV-464-TIP3-H1-HT - 1823 464 18 0.417 18.1235284928 -14.0031676094 -13.7488050836 # SOLV-464-TIP3-H2-HT - 1824 465 60 -0.834 14.9812185775 -15.0752954693 -9.0082822913 # SOLV-465-TIP3-OH2-OT - 1825 465 18 0.417 14.9510650374 -15.3964445849 -8.0822319654 # SOLV-465-TIP3-H1-HT - 1826 465 18 0.417 14.2261863338 -15.5544871966 -9.3909071666 # SOLV-465-TIP3-H2-HT - 1827 466 60 -0.834 21.7641004891 -15.3381389734 -6.8618049899 # SOLV-466-TIP3-OH2-OT - 1828 466 18 0.417 20.9578823355 -15.6640134783 -7.3055026211 # SOLV-466-TIP3-H1-HT - 1829 466 18 0.417 22.4356043109 -15.6392000745 -7.4834861010 # SOLV-466-TIP3-H2-HT - 1830 467 60 -0.834 20.2542418219 -9.8227918127 -16.8720224693 # SOLV-467-TIP3-OH2-OT - 1831 467 18 0.417 20.4429634477 -8.9355915544 -17.2292055660 # SOLV-467-TIP3-H1-HT - 1832 467 18 0.417 19.2900279002 -9.8328332012 -16.8742723025 # SOLV-467-TIP3-H2-HT - 1833 468 60 -0.834 16.0493526279 -15.2645953717 -22.0184214501 # SOLV-468-TIP3-OH2-OT - 1834 468 18 0.417 16.4622274820 -14.5199884954 -21.5385380296 # SOLV-468-TIP3-H1-HT - 1835 468 18 0.417 15.1015197018 -15.1216266432 -21.8151463768 # SOLV-468-TIP3-H2-HT - 1836 469 60 -0.834 21.2873752399 -12.2540789980 -17.6197278582 # SOLV-469-TIP3-OH2-OT - 1837 469 18 0.417 21.0302970985 -11.3591166438 -17.3233235689 # SOLV-469-TIP3-H1-HT - 1838 469 18 0.417 20.6590241483 -12.8118063766 -17.1235430037 # SOLV-469-TIP3-H2-HT - 1839 470 60 -0.834 21.9380144084 -8.1091616899 -11.0586641733 # SOLV-470-TIP3-OH2-OT - 1840 470 18 0.417 22.6122744705 -7.4738776314 -11.3948799462 # SOLV-470-TIP3-H1-HT - 1841 470 18 0.417 22.4025342542 -8.4753241776 -10.2740772509 # SOLV-470-TIP3-H2-HT - 1842 471 60 -0.834 20.1236330988 -7.0367028620 -17.9207816417 # SOLV-471-TIP3-OH2-OT - 1843 471 18 0.417 19.1956344616 -6.9494354717 -17.6186404348 # SOLV-471-TIP3-H1-HT - 1844 471 18 0.417 20.5160211961 -6.2291055114 -17.5174239012 # SOLV-471-TIP3-H2-HT - 1845 472 60 -0.834 16.1747598606 -20.0854620552 -9.7274526021 # SOLV-472-TIP3-OH2-OT - 1846 472 18 0.417 15.2324219212 -19.9361654422 -9.9424475759 # SOLV-472-TIP3-H1-HT - 1847 472 18 0.417 16.1079075729 -20.8833086275 -9.1789823806 # SOLV-472-TIP3-H2-HT - 1848 473 60 -0.834 16.0564214806 -8.5359624853 -11.2291073626 # SOLV-473-TIP3-OH2-OT - 1849 473 18 0.417 16.3700114582 -9.3469489004 -10.7925385245 # SOLV-473-TIP3-H1-HT - 1850 473 18 0.417 16.1790058654 -7.8834459164 -10.5264692794 # SOLV-473-TIP3-H2-HT - 1851 474 60 -0.834 22.3079663190 -9.7287465590 -23.1184855696 # SOLV-474-TIP3-OH2-OT - 1852 474 18 0.417 21.6237289835 -9.8072877157 -23.7978930446 # SOLV-474-TIP3-H1-HT - 1853 474 18 0.417 21.8175923810 -10.1404026060 -22.3812340159 # SOLV-474-TIP3-H2-HT - 1854 475 60 -0.834 20.4448577131 -10.3620449190 -21.1291784743 # SOLV-475-TIP3-OH2-OT - 1855 475 18 0.417 21.0477877368 -11.0230748643 -20.7097808940 # SOLV-475-TIP3-H1-HT - 1856 475 18 0.417 20.7258870352 -9.5319613927 -20.6931281500 # SOLV-475-TIP3-H2-HT - 1857 476 60 -0.834 17.0220474704 -13.1209976698 -20.5733020576 # SOLV-476-TIP3-OH2-OT - 1858 476 18 0.417 16.2758972420 -12.6941403228 -20.1002539977 # SOLV-476-TIP3-H1-HT - 1859 476 18 0.417 17.4346277434 -12.3320111290 -20.9782285545 # SOLV-476-TIP3-H2-HT - 1860 477 60 -0.834 23.7198695196 -8.4698650441 -20.6630325492 # SOLV-477-TIP3-OH2-OT - 1861 477 18 0.417 22.7812811904 -8.2601286412 -20.4783807861 # SOLV-477-TIP3-H1-HT - 1862 477 18 0.417 23.6261347331 -9.0950810804 -21.3999535237 # SOLV-477-TIP3-H2-HT - 1863 478 60 -0.834 22.8969399763 -19.0818122599 -18.3980386339 # SOLV-478-TIP3-OH2-OT - 1864 478 18 0.417 23.7931322787 -19.2496522675 -18.0348040341 # SOLV-478-TIP3-H1-HT - 1865 478 18 0.417 22.3828469025 -19.3762172526 -17.6164405400 # SOLV-478-TIP3-H2-HT - 1866 479 60 -0.834 23.3450512827 -17.8019919404 -9.3984668353 # SOLV-479-TIP3-OH2-OT - 1867 479 18 0.417 22.6960772918 -18.0964492838 -8.7575399785 # SOLV-479-TIP3-H1-HT - 1868 479 18 0.417 24.1161605400 -18.3331763379 -9.1252176470 # SOLV-479-TIP3-H2-HT - 1869 480 60 -0.834 21.1009421874 -7.8081365224 -20.3673375017 # SOLV-480-TIP3-OH2-OT - 1870 480 18 0.417 21.0486761442 -6.9937437689 -20.9011465648 # SOLV-480-TIP3-H1-HT - 1871 480 18 0.417 20.7309946628 -7.5111371818 -19.5045458464 # SOLV-480-TIP3-H2-HT - 1872 481 60 -0.834 19.6782101582 -20.7580713156 -21.0851431506 # SOLV-481-TIP3-OH2-OT - 1873 481 18 0.417 19.6678891943 -20.0464610146 -20.4140565288 # SOLV-481-TIP3-H1-HT - 1874 481 18 0.417 20.4638296840 -21.2604164078 -20.7978014945 # SOLV-481-TIP3-H2-HT - 1875 482 60 -0.834 17.9768189164 -10.9653401378 -22.1063721158 # SOLV-482-TIP3-OH2-OT - 1876 482 18 0.417 18.7594684827 -10.5423840700 -21.6842307571 # SOLV-482-TIP3-H1-HT - 1877 482 18 0.417 18.4490284828 -11.5668780650 -22.7120119427 # SOLV-482-TIP3-H2-HT - 1878 483 60 -0.834 16.1423164717 -17.9392409211 -22.5502375904 # SOLV-483-TIP3-OH2-OT - 1879 483 18 0.417 16.2207796570 -16.9931730098 -22.2917922331 # SOLV-483-TIP3-H1-HT - 1880 483 18 0.417 15.6147509525 -17.8508547726 -23.3594572213 # SOLV-483-TIP3-H2-HT - 1881 484 60 -0.834 16.9948450673 -22.9460993824 -14.1561659354 # SOLV-484-TIP3-OH2-OT - 1882 484 18 0.417 16.8400405600 -22.9777656408 -15.1228789646 # SOLV-484-TIP3-H1-HT - 1883 484 18 0.417 16.8713233136 -23.8691134983 -13.8887156417 # SOLV-484-TIP3-H2-HT - 1884 485 60 -0.834 15.7469144152 -9.1398217391 -18.2400812213 # SOLV-485-TIP3-OH2-OT - 1885 485 18 0.417 15.1028417553 -8.9083043130 -17.5545780238 # SOLV-485-TIP3-H1-HT - 1886 485 18 0.417 15.5831956281 -8.4551944103 -18.9326838623 # SOLV-485-TIP3-H2-HT - 1887 486 60 -0.834 15.3263136475 -6.2034886506 -6.4494612532 # SOLV-486-TIP3-OH2-OT - 1888 486 18 0.417 15.9888862942 -6.5105650282 -5.7893484458 # SOLV-486-TIP3-H1-HT - 1889 486 18 0.417 14.9634199863 -7.0510160520 -6.7526617031 # SOLV-486-TIP3-H2-HT - 1890 487 60 -0.834 19.5824580629 -7.6850782930 -5.1360105422 # SOLV-487-TIP3-OH2-OT - 1891 487 18 0.417 20.2874021496 -8.2400433026 -4.7775088151 # SOLV-487-TIP3-H1-HT - 1892 487 18 0.417 19.4221921123 -8.1308144621 -5.9953035685 # SOLV-487-TIP3-H2-HT - 1893 488 60 -0.834 -23.5722492387 -8.0426879676 -23.6844510047 # SOLV-488-TIP3-OH2-OT - 1894 488 18 0.417 -24.3451158553 -8.6174515633 -23.5412067794 # SOLV-488-TIP3-H1-HT - 1895 488 18 0.417 -22.8886392717 -8.6037573939 -23.2365028334 # SOLV-488-TIP3-H2-HT - 1896 489 60 -0.834 15.0099763876 -12.5984384430 -5.7434650985 # SOLV-489-TIP3-OH2-OT - 1897 489 18 0.417 15.0125722693 -13.5659853684 -5.8312779910 # SOLV-489-TIP3-H1-HT - 1898 489 18 0.417 14.2777870323 -12.3342461118 -6.3398750188 # SOLV-489-TIP3-H2-HT - 1899 490 60 -0.834 19.6338148238 -12.8556813688 -23.3553041755 # SOLV-490-TIP3-OH2-OT - 1900 490 18 0.417 19.8939899528 -13.0994462870 -22.4445497912 # SOLV-490-TIP3-H1-HT - 1901 490 18 0.417 20.0428360581 -13.5929824430 -23.8425903355 # SOLV-490-TIP3-H2-HT - 1902 491 60 -0.834 22.4505121610 -12.5062094344 -6.3833750902 # SOLV-491-TIP3-OH2-OT - 1903 491 18 0.417 21.9573268896 -12.0040146161 -7.0692269077 # SOLV-491-TIP3-H1-HT - 1904 491 18 0.417 22.0388875120 -13.3876057631 -6.4633919269 # SOLV-491-TIP3-H2-HT - 1905 492 60 -0.834 15.9107690523 -15.5089472072 -6.3138314952 # SOLV-492-TIP3-OH2-OT - 1906 492 18 0.417 16.8599339233 -15.5989138168 -6.4415031309 # SOLV-492-TIP3-H1-HT - 1907 492 18 0.417 15.8613433093 -15.5107245204 -5.3340089294 # SOLV-492-TIP3-H2-HT - 1908 493 60 -0.834 20.5050114161 -14.2152327997 -21.1334051149 # SOLV-493-TIP3-OH2-OT - 1909 493 18 0.417 19.9798121658 -14.6178511921 -20.4138332471 # SOLV-493-TIP3-H1-HT - 1910 493 18 0.417 20.8179545056 -15.0006435001 -21.6272789860 # SOLV-493-TIP3-H2-HT - 1911 494 60 -0.834 20.0048068095 -16.3729383896 -8.7778597775 # SOLV-494-TIP3-OH2-OT - 1912 494 18 0.417 19.2476531047 -15.7520374859 -8.8687377777 # SOLV-494-TIP3-H1-HT - 1913 494 18 0.417 20.7114902887 -15.9073413920 -9.2827547566 # SOLV-494-TIP3-H2-HT - 1914 495 60 -0.834 21.4046069390 -16.0991310021 -23.0748254588 # SOLV-495-TIP3-OH2-OT - 1915 495 18 0.417 21.2136830438 -15.8767759713 -24.0080315078 # SOLV-495-TIP3-H1-HT - 1916 495 18 0.417 22.1676764872 -16.6895845790 -23.2369747306 # SOLV-495-TIP3-H2-HT - 1917 496 60 -0.834 20.3476549731 -18.8955878211 -7.8564665454 # SOLV-496-TIP3-OH2-OT - 1918 496 18 0.417 20.3888970736 -19.5486846191 -8.5868564888 # SOLV-496-TIP3-H1-HT - 1919 496 18 0.417 20.1801276888 -18.0494637627 -8.3306105335 # SOLV-496-TIP3-H2-HT - 1920 497 60 -0.834 20.5986670699 -20.6544811818 -10.0003982770 # SOLV-497-TIP3-OH2-OT - 1921 497 18 0.417 21.1454406473 -20.1721477956 -10.6650452670 # SOLV-497-TIP3-H1-HT - 1922 497 18 0.417 19.7407128338 -20.7069580502 -10.4732917493 # SOLV-497-TIP3-H2-HT - 1923 498 60 -0.834 22.0686924835 -15.2025722668 -10.0175478761 # SOLV-498-TIP3-OH2-OT - 1924 498 18 0.417 22.5449670070 -15.7639687216 -10.6420616221 # SOLV-498-TIP3-H1-HT - 1925 498 18 0.417 21.7558413491 -14.4561295918 -10.5685524755 # SOLV-498-TIP3-H2-HT - 1926 499 60 -0.834 18.7217247517 -18.3901968813 -5.6810668646 # SOLV-499-TIP3-OH2-OT - 1927 499 18 0.417 17.9080886148 -18.8946427698 -5.8808427448 # SOLV-499-TIP3-H1-HT - 1928 499 18 0.417 19.2342214687 -18.4965764325 -6.5078296554 # SOLV-499-TIP3-H2-HT - 1929 500 60 -0.834 21.4437403562 -23.2401460475 -10.1247224921 # SOLV-500-TIP3-OH2-OT - 1930 500 18 0.417 21.3176495473 -22.2904294280 -9.9088149775 # SOLV-500-TIP3-H1-HT - 1931 500 18 0.417 20.5959628977 -23.4223653253 -10.5504557808 # SOLV-500-TIP3-H2-HT - 1932 501 60 -0.834 22.6472780026 -18.9966595167 -6.3753599720 # SOLV-501-TIP3-OH2-OT - 1933 501 18 0.417 22.3910401017 -19.1655067354 -5.4562350965 # SOLV-501-TIP3-H1-HT - 1934 501 18 0.417 21.7646923512 -19.0013967062 -6.7980970624 # SOLV-501-TIP3-H2-HT - 1935 502 60 -0.834 16.6809049709 -20.2267883066 -6.1131710291 # SOLV-502-TIP3-OH2-OT - 1936 502 18 0.417 16.7998813847 -21.0491405707 -6.6293907754 # SOLV-502-TIP3-H1-HT - 1937 502 18 0.417 16.7992182587 -20.5705826432 -5.1998349278 # SOLV-502-TIP3-H2-HT - 1938 503 60 -0.834 22.2298566589 -22.2217572626 -5.2978319682 # SOLV-503-TIP3-OH2-OT - 1939 503 18 0.417 22.0059644405 -22.5537285238 -6.1694954940 # SOLV-503-TIP3-H1-HT - 1940 503 18 0.417 21.5321234228 -21.5423417853 -5.1530605959 # SOLV-503-TIP3-H2-HT - 1941 504 60 -0.834 21.8293014794 -5.3323473624 -21.7275775057 # SOLV-504-TIP3-OH2-OT - 1942 504 18 0.417 22.7651856523 -5.4782514316 -21.9212310594 # SOLV-504-TIP3-H1-HT - 1943 504 18 0.417 21.8335454632 -4.4466197427 -21.3358209465 # SOLV-504-TIP3-H2-HT - 1944 505 60 -0.834 15.2394127680 -10.6157177590 -22.3400064556 # SOLV-505-TIP3-OH2-OT - 1945 505 18 0.417 16.2138906012 -10.5430684609 -22.2386999465 # SOLV-505-TIP3-H1-HT - 1946 505 18 0.417 15.1712045691 -11.4145682334 -22.8752963819 # SOLV-505-TIP3-H2-HT - 1947 506 60 -0.834 14.0852993417 -5.6208925308 -17.2043140749 # SOLV-506-TIP3-OH2-OT - 1948 506 18 0.417 13.4557472973 -5.9824214235 -17.8694843409 # SOLV-506-TIP3-H1-HT - 1949 506 18 0.417 14.2383774801 -6.4201405747 -16.6546075805 # SOLV-506-TIP3-H2-HT - 1950 507 60 -0.834 14.6251305974 -7.7684000998 -15.5814143828 # SOLV-507-TIP3-OH2-OT - 1951 507 18 0.417 14.2359066989 -8.4977402771 -15.0612258536 # SOLV-507-TIP3-H1-HT - 1952 507 18 0.417 15.0878488274 -7.2954178713 -14.8652268246 # SOLV-507-TIP3-H2-HT - 1953 508 60 -0.834 14.5312200539 -14.3329494201 -13.0201292020 # SOLV-508-TIP3-OH2-OT - 1954 508 18 0.417 14.6443157772 -14.5434008300 -13.9696736998 # SOLV-508-TIP3-H1-HT - 1955 508 18 0.417 15.4200298794 -14.5782521440 -12.6685955297 # SOLV-508-TIP3-H2-HT - 1956 509 60 -0.834 14.2970368211 -19.1620204189 -6.9985492446 # SOLV-509-TIP3-OH2-OT - 1957 509 18 0.417 15.1955234375 -19.3874981156 -6.6759196466 # SOLV-509-TIP3-H1-HT - 1958 509 18 0.417 13.8502787142 -20.0223982769 -6.8652772985 # SOLV-509-TIP3-H2-HT - 1959 510 60 -0.834 15.4588539509 -20.6221001352 -14.0240618294 # SOLV-510-TIP3-OH2-OT - 1960 510 18 0.417 15.9337246822 -21.4719742419 -13.9269085677 # SOLV-510-TIP3-H1-HT - 1961 510 18 0.417 16.1352991724 -20.0002593432 -13.7005062084 # SOLV-510-TIP3-H2-HT - 1962 511 60 -0.834 13.6340979780 -17.8222260496 -13.2580511800 # SOLV-511-TIP3-OH2-OT - 1963 511 18 0.417 14.3756240554 -17.7443985376 -13.8896223464 # SOLV-511-TIP3-H1-HT - 1964 511 18 0.417 13.9017413173 -17.2111163347 -12.5617193517 # SOLV-511-TIP3-H2-HT - 1965 512 60 -0.834 14.1922013694 -21.7008534575 -19.1260767648 # SOLV-512-TIP3-OH2-OT - 1966 512 18 0.417 13.2350879669 -21.5669057750 -18.9723807613 # SOLV-512-TIP3-H1-HT - 1967 512 18 0.417 14.4048221657 -20.8942137877 -19.6381739437 # SOLV-512-TIP3-H2-HT - 1968 513 60 -0.834 14.4826859121 -22.5052369985 -10.6004483626 # SOLV-513-TIP3-OH2-OT - 1969 513 18 0.417 13.7290862342 -22.7181759520 -10.0334175115 # SOLV-513-TIP3-H1-HT - 1970 513 18 0.417 14.0584095607 -21.9747644797 -11.2985673720 # SOLV-513-TIP3-H2-HT - 1971 514 60 -0.834 16.4012791962 -9.1884010054 -6.6020337074 # SOLV-514-TIP3-OH2-OT - 1972 514 18 0.417 15.4579838784 -9.1971531408 -6.8476391362 # SOLV-514-TIP3-H1-HT - 1973 514 18 0.417 16.4042022923 -9.6696647534 -5.7628539961 # SOLV-514-TIP3-H2-HT - 1974 515 60 -0.834 19.3525111397 -8.3873087634 -10.2236325493 # SOLV-515-TIP3-OH2-OT - 1975 515 18 0.417 19.1345551446 -7.4591137683 -10.4471907932 # SOLV-515-TIP3-H1-HT - 1976 515 18 0.417 20.2901484343 -8.3797727285 -10.5137185928 # SOLV-515-TIP3-H2-HT - 1977 516 60 -0.834 16.5485462161 -5.4340859619 -10.1862201222 # SOLV-516-TIP3-OH2-OT - 1978 516 18 0.417 15.7872162246 -4.9450046937 -10.5718753338 # SOLV-516-TIP3-H1-HT - 1979 516 18 0.417 16.5501546551 -5.0648455680 -9.2948855142 # SOLV-516-TIP3-H2-HT - 1980 517 60 -0.834 19.1758182967 -5.7326372394 -10.9230322178 # SOLV-517-TIP3-OH2-OT - 1981 517 18 0.417 18.2272030654 -5.6080776866 -10.6973076518 # SOLV-517-TIP3-H1-HT - 1982 517 18 0.417 19.2347120510 -5.2156699981 -11.7522046703 # SOLV-517-TIP3-H2-HT - 1983 518 60 -0.834 23.4932752625 -6.1951671052 -12.1927865685 # SOLV-518-TIP3-OH2-OT - 1984 518 18 0.417 23.1370625015 -5.7314680407 -12.9668010045 # SOLV-518-TIP3-H1-HT - 1985 518 18 0.417 23.9070688248 -5.4644561459 -11.6945912765 # SOLV-518-TIP3-H2-HT - 1986 519 60 -0.834 16.1174130145 -6.7410839387 -13.3814620733 # SOLV-519-TIP3-OH2-OT - 1987 519 18 0.417 16.0627690656 -7.2990913381 -12.5753052343 # SOLV-519-TIP3-H1-HT - 1988 519 18 0.417 16.9403373521 -7.1177510338 -13.7655798398 # SOLV-519-TIP3-H2-HT - 1989 520 60 -0.834 18.2206860620 -8.0285414878 -14.4661248114 # SOLV-520-TIP3-OH2-OT - 1990 520 18 0.417 18.0714751915 -8.9615611391 -14.1807783718 # SOLV-520-TIP3-H1-HT - 1991 520 18 0.417 19.1139953846 -7.8728003043 -14.0851697897 # SOLV-520-TIP3-H2-HT - 1992 521 60 -0.834 20.7706603760 -7.8059626930 -13.4844678175 # SOLV-521-TIP3-OH2-OT - 1993 521 18 0.417 20.8717280512 -8.7512051849 -13.7187692379 # SOLV-521-TIP3-H1-HT - 1994 521 18 0.417 21.1675954858 -7.8345039284 -12.5853185767 # SOLV-521-TIP3-H2-HT - 1995 522 60 -0.834 16.7441169789 -23.0447087673 -16.9220476476 # SOLV-522-TIP3-OH2-OT - 1996 522 18 0.417 16.1459501314 -23.4158024235 -17.5824966632 # SOLV-522-TIP3-H1-HT - 1997 522 18 0.417 17.4738047174 -23.7102189928 -16.8774755148 # SOLV-522-TIP3-H2-HT - 1998 523 60 -0.834 15.8100113879 -23.2722746130 -20.6897243138 # SOLV-523-TIP3-OH2-OT - 1999 523 18 0.417 16.2208328129 -22.5364562398 -21.1919547760 # SOLV-523-TIP3-H1-HT - 2000 523 18 0.417 15.2081167026 -22.7743747182 -20.0950608598 # SOLV-523-TIP3-H2-HT - 2001 524 60 -0.834 21.6350296910 -22.8544529868 -17.4426522541 # SOLV-524-TIP3-OH2-OT - 2002 524 18 0.417 21.9586148504 -22.0657305690 -16.9836725927 # SOLV-524-TIP3-H1-HT - 2003 524 18 0.417 21.4946567465 -23.4322970806 -16.6706033277 # SOLV-524-TIP3-H2-HT - 2004 525 60 -0.834 15.4761436025 -7.2286174063 -20.1997028602 # SOLV-525-TIP3-OH2-OT - 2005 525 18 0.417 14.7270442927 -7.2828959952 -20.8221359186 # SOLV-525-TIP3-H1-HT - 2006 525 18 0.417 15.5447869266 -6.2606920565 -20.1183739056 # SOLV-525-TIP3-H2-HT - 2007 526 60 -0.834 17.2117468406 -21.3945843326 -22.2019099418 # SOLV-526-TIP3-OH2-OT - 2008 526 18 0.417 17.4434313636 -21.9747434987 -22.9533774506 # SOLV-526-TIP3-H1-HT - 2009 526 18 0.417 18.0917223775 -21.1378246331 -21.8533088022 # SOLV-526-TIP3-H2-HT - 2010 527 60 -0.834 22.1674342804 -21.4202548681 -19.7614361306 # SOLV-527-TIP3-OH2-OT - 2011 527 18 0.417 21.9046941202 -22.0280571454 -19.0291560679 # SOLV-527-TIP3-H1-HT - 2012 527 18 0.417 22.3505194877 -20.5916842110 -19.2770124486 # SOLV-527-TIP3-H2-HT - 2013 528 60 -0.834 16.8435103465 -22.7406304801 -7.3659947231 # SOLV-528-TIP3-OH2-OT - 2014 528 18 0.417 16.1153218200 -23.3421806034 -7.1412183959 # SOLV-528-TIP3-H1-HT - 2015 528 18 0.417 17.5095551528 -23.0344841899 -6.7080491803 # SOLV-528-TIP3-H2-HT - 2016 529 60 -0.834 18.5904242489 -23.5801973806 -5.3815428886 # SOLV-529-TIP3-OH2-OT - 2017 529 18 0.417 19.5375388991 -23.5884371094 -5.1930135044 # SOLV-529-TIP3-H1-HT - 2018 529 18 0.417 18.3270997280 -24.4700394172 -5.1064854845 # SOLV-529-TIP3-H2-HT - 2019 530 60 -0.834 16.7897287352 -6.3919065959 -23.1542020877 # SOLV-530-TIP3-OH2-OT - 2020 530 18 0.417 16.5874110765 -6.5316578995 -22.2170473525 # SOLV-530-TIP3-H1-HT - 2021 530 18 0.417 17.4055777238 -7.1139347975 -23.3540354394 # SOLV-530-TIP3-H2-HT - 2022 531 60 -0.834 -11.8390200920 4.9030314938 -17.1097205272 # SOLV-531-TIP3-OH2-OT - 2023 531 18 0.417 -12.0287551293 5.8591517734 -17.2330601858 # SOLV-531-TIP3-H1-HT - 2024 531 18 0.417 -12.5260471389 4.5244764590 -17.6850019831 # SOLV-531-TIP3-H2-HT - 2025 532 60 -0.834 -13.0519811138 4.0961977062 -13.2588606523 # SOLV-532-TIP3-OH2-OT - 2026 532 18 0.417 -12.8668174036 3.7005142291 -12.3841149861 # SOLV-532-TIP3-H1-HT - 2027 532 18 0.417 -13.5150566038 3.3626148803 -13.7005660450 # SOLV-532-TIP3-H2-HT - 2028 533 60 -0.834 -21.0057157979 3.5054822234 -11.8936861673 # SOLV-533-TIP3-OH2-OT - 2029 533 18 0.417 -20.8609699507 2.7387685492 -11.3069342056 # SOLV-533-TIP3-H1-HT - 2030 533 18 0.417 -20.1061493327 3.8565334760 -11.9686097302 # SOLV-533-TIP3-H2-HT - 2031 534 60 -0.834 -9.2839938139 7.1536231041 -14.9852571172 # SOLV-534-TIP3-OH2-OT - 2032 534 18 0.417 -9.7601798811 6.4538182668 -14.5126717037 # SOLV-534-TIP3-H1-HT - 2033 534 18 0.417 -9.0474284852 7.7660569382 -14.2635129013 # SOLV-534-TIP3-H2-HT - 2034 535 60 -0.834 -19.6438944347 8.1876750257 -13.6350682918 # SOLV-535-TIP3-OH2-OT - 2035 535 18 0.417 -19.8873954565 7.2736295370 -13.8900637543 # SOLV-535-TIP3-H1-HT - 2036 535 18 0.417 -18.6921518690 8.0792320777 -13.4553447318 # SOLV-535-TIP3-H2-HT - 2037 536 60 -0.834 -23.0630061248 1.8143826301 -17.8253204275 # SOLV-536-TIP3-OH2-OT - 2038 536 18 0.417 -23.0424319314 2.6414508673 -17.3027033358 # SOLV-536-TIP3-H1-HT - 2039 536 18 0.417 -23.9157945495 1.8632486587 -18.2601179161 # SOLV-536-TIP3-H2-HT - 2040 537 60 -0.834 -22.5333037997 3.6729221720 -15.7404677819 # SOLV-537-TIP3-OH2-OT - 2041 537 18 0.417 -22.1251925910 2.8545942216 -15.3867631304 # SOLV-537-TIP3-H1-HT - 2042 537 18 0.417 -21.7832269381 4.2765139765 -15.8137004550 # SOLV-537-TIP3-H2-HT - 2043 538 60 -0.834 -12.0206882748 12.1237773925 -14.6156284315 # SOLV-538-TIP3-OH2-OT - 2044 538 18 0.417 -11.6628882916 11.4672721042 -15.2447623520 # SOLV-538-TIP3-H1-HT - 2045 538 18 0.417 -12.4619469786 11.5582075767 -13.9706209897 # SOLV-538-TIP3-H2-HT - 2046 539 60 -0.834 -14.7432158245 6.5497205756 -12.9289631674 # SOLV-539-TIP3-OH2-OT - 2047 539 18 0.417 -14.3047501986 5.8026606596 -13.3748800747 # SOLV-539-TIP3-H1-HT - 2048 539 18 0.417 -13.9980580301 6.8347632913 -12.3583136813 # SOLV-539-TIP3-H2-HT - 2049 540 60 -0.834 -5.9538347966 -2.0943804966 -12.1842460457 # SOLV-540-TIP3-OH2-OT - 2050 540 18 0.417 -5.8453337613 -1.4345381488 -11.4622083198 # SOLV-540-TIP3-H1-HT - 2051 540 18 0.417 -5.4257602556 -1.6959688159 -12.8953961918 # SOLV-540-TIP3-H2-HT - 2052 541 60 -0.834 -11.5007338114 0.8473872767 -12.8932050710 # SOLV-541-TIP3-OH2-OT - 2053 541 18 0.417 -11.2733410198 -0.0976498209 -12.7991239633 # SOLV-541-TIP3-H1-HT - 2054 541 18 0.417 -11.6572937188 0.9062727959 -13.8565473686 # SOLV-541-TIP3-H2-HT - 2055 542 60 -0.834 -18.0908088339 -1.0507828311 -15.5155765489 # SOLV-542-TIP3-OH2-OT - 2056 542 18 0.417 -18.0331641861 -0.1965773202 -15.9932962298 # SOLV-542-TIP3-H1-HT - 2057 542 18 0.417 -18.6162303722 -1.5775570205 -16.1513841132 # SOLV-542-TIP3-H2-HT - 2058 543 60 -0.834 -10.3818979140 -0.7952303727 -17.2761925903 # SOLV-543-TIP3-OH2-OT - 2059 543 18 0.417 -9.8850945625 -1.1005030620 -16.4789316764 # SOLV-543-TIP3-H1-HT - 2060 543 18 0.417 -9.6588399898 -0.4024614477 -17.7987967687 # SOLV-543-TIP3-H2-HT - 2061 544 60 -0.834 -21.7219408975 1.2062258574 -14.8626380680 # SOLV-544-TIP3-OH2-OT - 2062 544 18 0.417 -21.0178581762 0.7145484457 -14.3965376976 # SOLV-544-TIP3-H1-HT - 2063 544 18 0.417 -21.5643268408 0.8974020467 -15.7780269229 # SOLV-544-TIP3-H2-HT - 2064 545 60 -0.834 -16.8103163171 2.8385568729 -15.1649363255 # SOLV-545-TIP3-OH2-OT - 2065 545 18 0.417 -15.9503251254 2.4327966719 -14.9211857457 # SOLV-545-TIP3-H1-HT - 2066 545 18 0.417 -17.1732953724 2.1774468852 -15.7944552220 # SOLV-545-TIP3-H2-HT - 2067 546 60 -0.834 -5.8512760602 -0.4972217697 -9.9649636719 # SOLV-546-TIP3-OH2-OT - 2068 546 18 0.417 -6.5024719457 0.2231104695 -10.1155219455 # SOLV-546-TIP3-H1-HT - 2069 546 18 0.417 -5.3443846531 -0.1694409718 -9.2149834221 # SOLV-546-TIP3-H2-HT - 2070 547 60 -0.834 -19.4303079378 -2.0610125399 -11.4079591491 # SOLV-547-TIP3-OH2-OT - 2071 547 18 0.417 -19.7163837098 -1.4458952447 -12.1078381662 # SOLV-547-TIP3-H1-HT - 2072 547 18 0.417 -20.1556486370 -1.9601270172 -10.7512871383 # SOLV-547-TIP3-H2-HT - 2073 548 60 -0.834 -12.4159044365 7.3735759398 -18.1085889339 # SOLV-548-TIP3-OH2-OT - 2074 548 18 0.417 -12.4506630934 7.5512833502 -19.0612252783 # SOLV-548-TIP3-H1-HT - 2075 548 18 0.417 -12.8442671786 8.1838152335 -17.7498526749 # SOLV-548-TIP3-H2-HT - 2076 549 60 -0.834 -16.8580998192 5.6658632093 -11.4412506625 # SOLV-549-TIP3-OH2-OT - 2077 549 18 0.417 -17.3686044018 6.4317360503 -11.0967358776 # SOLV-549-TIP3-H1-HT - 2078 549 18 0.417 -16.1189520952 6.1120202133 -11.9091519138 # SOLV-549-TIP3-H2-HT - 2079 550 60 -0.834 -9.0852393976 -1.3524423043 -14.9700682617 # SOLV-550-TIP3-OH2-OT - 2080 550 18 0.417 -9.3822666978 -1.9888359107 -14.3125989245 # SOLV-550-TIP3-H1-HT - 2081 550 18 0.417 -8.5750017153 -0.7258430202 -14.4078246504 # SOLV-550-TIP3-H2-HT - 2082 551 60 -0.834 -19.8008750260 -0.3103763813 -13.5318021671 # SOLV-551-TIP3-OH2-OT - 2083 551 18 0.417 -19.2106717539 0.2959325539 -13.0301260516 # SOLV-551-TIP3-H1-HT - 2084 551 18 0.417 -19.1534434131 -0.6615468804 -14.1874849849 # SOLV-551-TIP3-H2-HT - 2085 552 60 -0.834 -18.3863307260 7.7408136415 -10.3406236041 # SOLV-552-TIP3-OH2-OT - 2086 552 18 0.417 -18.3803930078 8.7144302166 -10.4672548754 # SOLV-552-TIP3-H1-HT - 2087 552 18 0.417 -19.3253097973 7.6241714069 -10.0819020432 # SOLV-552-TIP3-H2-HT - 2088 553 60 -0.834 -22.2651849368 7.2213866773 -19.4270090752 # SOLV-553-TIP3-OH2-OT - 2089 553 18 0.417 -22.7370484887 7.4801125204 -20.2414677158 # SOLV-553-TIP3-H1-HT - 2090 553 18 0.417 -22.1814293155 8.0625434766 -18.9505408643 # SOLV-553-TIP3-H2-HT - 2091 554 60 -0.834 -8.8619844832 9.0917955820 -12.9038082978 # SOLV-554-TIP3-OH2-OT - 2092 554 18 0.417 -9.8352059041 9.1252162247 -12.7484007128 # SOLV-554-TIP3-H1-HT - 2093 554 18 0.417 -8.6720648505 10.0306228841 -13.1043570423 # SOLV-554-TIP3-H2-HT - 2094 555 60 -0.834 -8.5668997003 -3.0022545494 -11.3211495871 # SOLV-555-TIP3-OH2-OT - 2095 555 18 0.417 -9.2573871975 -2.4553686479 -11.7218915976 # SOLV-555-TIP3-H1-HT - 2096 555 18 0.417 -7.7536815076 -2.6770113365 -11.7582795457 # SOLV-555-TIP3-H2-HT - 2097 556 60 -0.834 -15.9346346969 -4.7883777917 -14.2902001189 # SOLV-556-TIP3-OH2-OT - 2098 556 18 0.417 -16.0818387625 -5.7149925846 -14.0397723571 # SOLV-556-TIP3-H1-HT - 2099 556 18 0.417 -16.6868760368 -4.3633441252 -13.8227601268 # SOLV-556-TIP3-H2-HT - 2100 557 60 -0.834 -10.7918736771 10.7166829926 -16.7045556801 # SOLV-557-TIP3-OH2-OT - 2101 557 18 0.417 -10.3364198991 9.8651768830 -16.9110846212 # SOLV-557-TIP3-H1-HT - 2102 557 18 0.417 -10.0072881662 11.3161424400 -16.6891858732 # SOLV-557-TIP3-H2-HT - 2103 558 60 -0.834 -9.4912251017 8.4503653313 -17.4425366069 # SOLV-558-TIP3-OH2-OT - 2104 558 18 0.417 -9.8385028585 7.7597299228 -18.0195069798 # SOLV-558-TIP3-H1-HT - 2105 558 18 0.417 -9.3381028002 7.9526202503 -16.6094004831 # SOLV-558-TIP3-H2-HT - 2106 559 60 -0.834 -7.7672725298 7.0455216056 -9.3091706034 # SOLV-559-TIP3-OH2-OT - 2107 559 18 0.417 -7.8459383764 6.4704751612 -10.0973947977 # SOLV-559-TIP3-H1-HT - 2108 559 18 0.417 -7.6532613210 7.9308207943 -9.7148726112 # SOLV-559-TIP3-H2-HT - 2109 560 60 -0.834 -13.3098731815 4.0176884285 -19.2770238083 # SOLV-560-TIP3-OH2-OT - 2110 560 18 0.417 -13.9572042016 4.7164593659 -19.5070399943 # SOLV-560-TIP3-H1-HT - 2111 560 18 0.417 -12.6733642428 4.0983015470 -20.0063764088 # SOLV-560-TIP3-H2-HT - 2112 561 60 -0.834 -13.3553631520 2.5801079102 -22.3669822032 # SOLV-561-TIP3-OH2-OT - 2113 561 18 0.417 -12.6091300483 2.8215464588 -21.7873577924 # SOLV-561-TIP3-H1-HT - 2114 561 18 0.417 -12.9097535041 2.3317612479 -23.1814646538 # SOLV-561-TIP3-H2-HT - 2115 562 60 -0.834 -6.1029194711 3.5590078701 -11.2782257608 # SOLV-562-TIP3-OH2-OT - 2116 562 18 0.417 -6.8323085661 4.2208197828 -11.3064285252 # SOLV-562-TIP3-H1-HT - 2117 562 18 0.417 -5.5645596595 3.8711800494 -12.0407347097 # SOLV-562-TIP3-H2-HT - 2118 563 60 -0.834 -9.7414109356 4.2582195284 -18.6755669085 # SOLV-563-TIP3-OH2-OT - 2119 563 18 0.417 -10.4292340005 4.5024331695 -18.0096686122 # SOLV-563-TIP3-H1-HT - 2120 563 18 0.417 -9.1249940910 3.7509381153 -18.1064676556 # SOLV-563-TIP3-H2-HT - 2121 564 60 -0.834 -10.1446740343 2.2545479387 -9.3091831935 # SOLV-564-TIP3-OH2-OT - 2122 564 18 0.417 -10.1263250268 2.9522476026 -8.6133906275 # SOLV-564-TIP3-H1-HT - 2123 564 18 0.417 -10.8096133037 2.6293136798 -9.9227046999 # SOLV-564-TIP3-H2-HT - 2124 565 60 -0.834 -18.2333357910 4.8048730488 -16.5143308952 # SOLV-565-TIP3-OH2-OT - 2125 565 18 0.417 -18.4791960883 4.4136869933 -17.3806747311 # SOLV-565-TIP3-H1-HT - 2126 565 18 0.417 -17.6755186450 4.1011270709 -16.1251339353 # SOLV-565-TIP3-H2-HT - 2127 566 60 -0.834 -16.7895772460 8.3350994410 -13.9057513181 # SOLV-566-TIP3-OH2-OT - 2128 566 18 0.417 -16.7109432377 8.2832581422 -14.8731607171 # SOLV-566-TIP3-H1-HT - 2129 566 18 0.417 -16.0629250558 7.7524598682 -13.6052942935 # SOLV-566-TIP3-H2-HT - 2130 567 60 -0.834 -18.1536689603 3.7461726205 -12.9168181405 # SOLV-567-TIP3-OH2-OT - 2131 567 18 0.417 -17.5802494111 3.5153381051 -13.6834010753 # SOLV-567-TIP3-H1-HT - 2132 567 18 0.417 -17.5929901679 4.3969511555 -12.4345338882 # SOLV-567-TIP3-H2-HT - 2133 568 60 -0.834 -11.4721422212 9.2092541539 -12.2311290156 # SOLV-568-TIP3-OH2-OT - 2134 568 18 0.417 -11.6633475288 9.9037461684 -11.5733323768 # SOLV-568-TIP3-H1-HT - 2135 568 18 0.417 -11.8949371909 8.4179589433 -11.8407948936 # SOLV-568-TIP3-H2-HT - 2136 569 60 -0.834 -16.7461134808 8.0774565842 -8.1688393455 # SOLV-569-TIP3-OH2-OT - 2137 569 18 0.417 -17.3580014185 8.7342268272 -7.7638508023 # SOLV-569-TIP3-H1-HT - 2138 569 18 0.417 -17.2845672679 7.8117868951 -8.9443593206 # SOLV-569-TIP3-H2-HT - 2139 570 60 -0.834 -11.0667846824 3.5180980088 -20.9581723454 # SOLV-570-TIP3-OH2-OT - 2140 570 18 0.417 -10.5522387070 3.8708848486 -20.1937891513 # SOLV-570-TIP3-H1-HT - 2141 570 18 0.417 -10.5741056189 3.9250028825 -21.7085503124 # SOLV-570-TIP3-H2-HT - 2142 571 60 -0.834 -19.9963033451 3.9060529783 -8.7054296937 # SOLV-571-TIP3-OH2-OT - 2143 571 18 0.417 -19.9164266462 4.7360429643 -8.1909633270 # SOLV-571-TIP3-H1-HT - 2144 571 18 0.417 -20.9074850343 3.9970247742 -9.0379336959 # SOLV-571-TIP3-H2-HT - 2145 572 60 -0.834 -13.2680080988 9.8748261883 -17.3488464957 # SOLV-572-TIP3-OH2-OT - 2146 572 18 0.417 -12.3740914221 10.1766070935 -17.0947491822 # SOLV-572-TIP3-H1-HT - 2147 572 18 0.417 -13.6294265970 10.6612888986 -17.7781260357 # SOLV-572-TIP3-H2-HT - 2148 573 60 -0.834 -18.6705661313 9.8497274573 -7.4769797388 # SOLV-573-TIP3-OH2-OT - 2149 573 18 0.417 -18.7929911729 10.1661213980 -8.3917089994 # SOLV-573-TIP3-H1-HT - 2150 573 18 0.417 -19.5964762680 9.6308169766 -7.2086247757 # SOLV-573-TIP3-H2-HT - 2151 574 60 -0.834 -7.2189445432 -4.9566794378 -21.0058206564 # SOLV-574-TIP3-OH2-OT - 2152 574 18 0.417 -8.1263903010 -4.6949799208 -20.7517489972 # SOLV-574-TIP3-H1-HT - 2153 574 18 0.417 -6.8670321106 -4.1222393807 -21.3743660404 # SOLV-574-TIP3-H2-HT - 2154 575 60 -0.834 -19.0436314601 3.8674345915 -19.0253796296 # SOLV-575-TIP3-OH2-OT - 2155 575 18 0.417 -19.5290383773 4.5802456113 -19.5052645647 # SOLV-575-TIP3-H1-HT - 2156 575 18 0.417 -19.6632837214 3.1380529783 -19.1001598658 # SOLV-575-TIP3-H2-HT - 2157 576 60 -0.834 -6.0494355876 9.6437830668 -22.6241774707 # SOLV-576-TIP3-OH2-OT - 2158 576 18 0.417 -5.7665790473 10.5685476014 -22.4712591558 # SOLV-576-TIP3-H1-HT - 2159 576 18 0.417 -5.2062057433 9.1622835359 -22.5277383368 # SOLV-576-TIP3-H2-HT - 2160 577 60 -0.834 -23.0343716359 6.1918883017 -10.0485028317 # SOLV-577-TIP3-OH2-OT - 2161 577 18 0.417 -23.4964082466 6.0999699894 -10.8900605909 # SOLV-577-TIP3-H1-HT - 2162 577 18 0.417 -23.0363416105 5.2744834269 -9.7105802087 # SOLV-577-TIP3-H2-HT - 2163 578 60 -0.834 -23.2954104093 8.9176053465 -13.2528140648 # SOLV-578-TIP3-OH2-OT - 2164 578 18 0.417 -22.3637633624 8.7257544070 -13.4187229037 # SOLV-578-TIP3-H1-HT - 2165 578 18 0.417 -23.2257218137 9.5157996129 -12.4902486462 # SOLV-578-TIP3-H2-HT - 2166 579 60 -0.834 -5.1980305635 10.2015318935 -7.3792262901 # SOLV-579-TIP3-OH2-OT - 2167 579 18 0.417 -5.1942724521 9.2278830808 -7.4022495265 # SOLV-579-TIP3-H1-HT - 2168 579 18 0.417 -6.1269718659 10.3615955504 -7.0901044258 # SOLV-579-TIP3-H2-HT - 2169 580 60 -0.834 -14.3490320292 9.2355717297 -8.7762040619 # SOLV-580-TIP3-OH2-OT - 2170 580 18 0.417 -14.3783720297 10.0906123469 -8.2926915923 # SOLV-580-TIP3-H1-HT - 2171 580 18 0.417 -15.2189516733 8.8547812196 -8.5201107665 # SOLV-580-TIP3-H2-HT - 2172 581 60 -0.834 -13.5055511614 12.8419720314 -18.8715636163 # SOLV-581-TIP3-OH2-OT - 2173 581 18 0.417 -13.7385949513 12.9828885057 -19.8059548808 # SOLV-581-TIP3-H1-HT - 2174 581 18 0.417 -13.7678693363 13.6897047414 -18.4643822014 # SOLV-581-TIP3-H2-HT - 2175 582 60 -0.834 -20.0979182387 11.7405194732 -16.9362230606 # SOLV-582-TIP3-OH2-OT - 2176 582 18 0.417 -19.9429060733 11.4237782769 -16.0204236935 # SOLV-582-TIP3-H1-HT - 2177 582 18 0.417 -20.6951869076 11.0391603703 -17.2718637109 # SOLV-582-TIP3-H2-HT - 2178 583 60 -0.834 -10.9141954141 12.3649973963 -21.9398611388 # SOLV-583-TIP3-OH2-OT - 2179 583 18 0.417 -10.3191318868 11.7700847693 -22.4455946956 # SOLV-583-TIP3-H1-HT - 2180 583 18 0.417 -10.6714029927 12.1466676013 -21.0201169384 # SOLV-583-TIP3-H2-HT - 2181 584 60 -0.834 -10.8679864107 12.2133663111 -19.1797353088 # SOLV-584-TIP3-OH2-OT - 2182 584 18 0.417 -11.8200526481 12.3431994368 -18.9775791877 # SOLV-584-TIP3-H1-HT - 2183 584 18 0.417 -10.5937099712 11.6712651902 -18.4217866058 # SOLV-584-TIP3-H2-HT - 2184 585 60 -0.834 -7.7476490798 1.4441455719 -7.7937284534 # SOLV-585-TIP3-OH2-OT - 2185 585 18 0.417 -8.6717251799 1.6071002120 -8.0101621582 # SOLV-585-TIP3-H1-HT - 2186 585 18 0.417 -7.7277265463 0.4759833279 -7.6978766866 # SOLV-585-TIP3-H2-HT - 2187 586 60 -0.834 -20.9566074832 7.7980144323 -9.3484085156 # SOLV-586-TIP3-OH2-OT - 2188 586 18 0.417 -20.7550291321 7.3787273800 -8.4926335051 # SOLV-586-TIP3-H1-HT - 2189 586 18 0.417 -21.7575794730 7.2928012591 -9.6197389913 # SOLV-586-TIP3-H2-HT - 2190 587 60 -0.834 -18.3113953806 -3.9755380695 -13.0726745128 # SOLV-587-TIP3-OH2-OT - 2191 587 18 0.417 -19.1323503158 -4.0265422440 -13.6095791103 # SOLV-587-TIP3-H1-HT - 2192 587 18 0.417 -18.5720779342 -3.2758307553 -12.4404680187 # SOLV-587-TIP3-H2-HT - 2193 588 60 -0.834 -10.4711334245 -0.4521856345 -9.0515192932 # SOLV-588-TIP3-OH2-OT - 2194 588 18 0.417 -11.1233116405 -0.4719350615 -8.3251052116 # SOLV-588-TIP3-H1-HT - 2195 588 18 0.417 -10.4229283026 0.5074414254 -9.2530949566 # SOLV-588-TIP3-H2-HT - 2196 589 60 -0.834 -9.5464789274 4.2947978390 -23.1109744422 # SOLV-589-TIP3-OH2-OT - 2197 589 18 0.417 -9.5105432282 3.6921036346 -23.8757711901 # SOLV-589-TIP3-H1-HT - 2198 589 18 0.417 -8.6332855236 4.6385298025 -23.1048110491 # SOLV-589-TIP3-H2-HT - 2199 590 60 -0.834 -13.7040265333 -1.5607240585 -22.4822234779 # SOLV-590-TIP3-OH2-OT - 2200 590 18 0.417 -14.3149311426 -1.7416452167 -21.7479408487 # SOLV-590-TIP3-H1-HT - 2201 590 18 0.417 -14.2265328236 -1.8737014677 -23.2343944373 # SOLV-590-TIP3-H2-HT - 2202 591 60 -0.834 -18.1675523731 1.1744351860 -11.9187983919 # SOLV-591-TIP3-OH2-OT - 2203 591 18 0.417 -18.8413865896 1.2074431779 -11.2082548565 # SOLV-591-TIP3-H1-HT - 2204 591 18 0.417 -18.1470262028 2.1104770520 -12.2117474107 # SOLV-591-TIP3-H2-HT - 2205 592 60 -0.834 -18.1345045308 1.2435888919 -16.9708391679 # SOLV-592-TIP3-OH2-OT - 2206 592 18 0.417 -19.1057349520 1.1347071105 -17.0943459497 # SOLV-592-TIP3-H1-HT - 2207 592 18 0.417 -17.8378845162 0.9500527521 -17.8599332559 # SOLV-592-TIP3-H2-HT - 2208 593 60 -0.834 -12.7520919198 1.5390946259 -18.1804419404 # SOLV-593-TIP3-OH2-OT - 2209 593 18 0.417 -12.9816016789 2.4202230990 -18.5502940265 # SOLV-593-TIP3-H1-HT - 2210 593 18 0.417 -12.0515171748 1.2450082514 -18.7960994639 # SOLV-593-TIP3-H2-HT - 2211 594 60 -0.834 -13.7091538314 1.6248838098 -7.2217488908 # SOLV-594-TIP3-OH2-OT - 2212 594 18 0.417 -13.5409985118 0.8043102433 -6.7338429614 # SOLV-594-TIP3-H1-HT - 2213 594 18 0.417 -12.9014117538 2.1298624374 -7.0812899766 # SOLV-594-TIP3-H2-HT - 2214 595 60 -0.834 -11.7604379563 1.0055985126 -15.6124276424 # SOLV-595-TIP3-OH2-OT - 2215 595 18 0.417 -12.2159263757 1.4939675124 -16.3283972360 # SOLV-595-TIP3-H1-HT - 2216 595 18 0.417 -11.3772261286 0.2845872597 -16.1534591529 # SOLV-595-TIP3-H2-HT - 2217 596 60 -0.834 -20.3749186260 1.2823983865 -10.2736795394 # SOLV-596-TIP3-OH2-OT - 2218 596 18 0.417 -20.2142781985 1.6999888809 -9.4130534987 # SOLV-596-TIP3-H1-HT - 2219 596 18 0.417 -20.8124698239 0.4501229519 -10.0271996504 # SOLV-596-TIP3-H2-HT - 2220 597 60 -0.834 -16.7003667908 -1.7002526765 -23.4831009608 # SOLV-597-TIP3-OH2-OT - 2221 597 18 0.417 -17.2583717160 -1.6544183103 -22.6870886512 # SOLV-597-TIP3-H1-HT - 2222 597 18 0.417 -17.3227450375 -1.3976573605 -24.1725205632 # SOLV-597-TIP3-H2-HT - 2223 598 60 -0.834 -23.1130750075 -1.2620607494 -16.5981556052 # SOLV-598-TIP3-OH2-OT - 2224 598 18 0.417 -22.8951832562 -1.3649588833 -15.6441619876 # SOLV-598-TIP3-H1-HT - 2225 598 18 0.417 -22.7290005544 -2.0686316271 -16.9551075351 # SOLV-598-TIP3-H2-HT - 2226 599 60 -0.834 -22.1974813926 -0.5843733865 -20.2816754817 # SOLV-599-TIP3-OH2-OT - 2227 599 18 0.417 -21.4883555687 -0.4288301386 -20.9239710773 # SOLV-599-TIP3-H1-HT - 2228 599 18 0.417 -22.9836788285 -0.5896369885 -20.8504250001 # SOLV-599-TIP3-H2-HT - 2229 600 60 -0.834 -12.4236872009 2.6025810178 -11.0510031874 # SOLV-600-TIP3-OH2-OT - 2230 600 18 0.417 -12.0407234796 2.0105291489 -11.7406876930 # SOLV-600-TIP3-H1-HT - 2231 600 18 0.417 -13.0532967626 1.9832885928 -10.6295939015 # SOLV-600-TIP3-H2-HT - 2232 601 60 -0.834 -15.2859014786 -1.3842434144 -16.0988061778 # SOLV-601-TIP3-OH2-OT - 2233 601 18 0.417 -16.1747254470 -1.3543345058 -15.6924720514 # SOLV-601-TIP3-H1-HT - 2234 601 18 0.417 -14.7603503877 -1.8188115756 -15.3950750826 # SOLV-601-TIP3-H2-HT - 2235 602 60 -0.834 -20.6782001977 0.4719387308 -17.4067846212 # SOLV-602-TIP3-OH2-OT - 2236 602 18 0.417 -21.5252666467 0.7556074326 -17.8149430756 # SOLV-602-TIP3-H1-HT - 2237 602 18 0.417 -20.6189347346 -0.4612637519 -17.6781443571 # SOLV-602-TIP3-H2-HT - 2238 603 60 -0.834 -17.4867457913 0.2833713082 -19.4143936614 # SOLV-603-TIP3-OH2-OT - 2239 603 18 0.417 -16.5133319519 0.3357033662 -19.3301704368 # SOLV-603-TIP3-H1-HT - 2240 603 18 0.417 -17.6746920348 0.8026301816 -20.2303264927 # SOLV-603-TIP3-H2-HT - 2241 604 60 -0.834 -11.3573596065 -1.9183366807 -12.7299067062 # SOLV-604-TIP3-OH2-OT - 2242 604 18 0.417 -12.0547373821 -1.9751887017 -12.0597982112 # SOLV-604-TIP3-H1-HT - 2243 604 18 0.417 -11.8022084822 -2.3227109795 -13.4920536681 # SOLV-604-TIP3-H2-HT - 2244 605 60 -0.834 -18.2292928463 1.4032001625 -21.7656753885 # SOLV-605-TIP3-OH2-OT - 2245 605 18 0.417 -18.9496252242 1.4200731377 -22.4070182192 # SOLV-605-TIP3-H1-HT - 2246 605 18 0.417 -17.4964509176 1.8334981036 -22.2517206014 # SOLV-605-TIP3-H2-HT - 2247 606 60 -0.834 -7.9567421112 13.5645461358 -6.4191597236 # SOLV-606-TIP3-OH2-OT - 2248 606 18 0.417 -7.6938893636 14.0130153464 -7.2418452513 # SOLV-606-TIP3-H1-HT - 2249 606 18 0.417 -7.1680701854 13.7587228312 -5.8587747932 # SOLV-606-TIP3-H2-HT - 2250 607 60 -0.834 -20.2688803507 6.1315765813 -7.0080154649 # SOLV-607-TIP3-OH2-OT - 2251 607 18 0.417 -19.6058646139 6.2733003479 -6.3072921253 # SOLV-607-TIP3-H1-HT - 2252 607 18 0.417 -21.0989055333 6.2703327313 -6.5165890672 # SOLV-607-TIP3-H2-HT - 2253 608 60 -0.834 -14.4911499906 1.6384048502 -14.1557881235 # SOLV-608-TIP3-OH2-OT - 2254 608 18 0.417 -13.8217039973 1.0626466034 -14.5487800391 # SOLV-608-TIP3-H1-HT - 2255 608 18 0.417 -14.8491127778 1.0699109803 -13.4374599983 # SOLV-608-TIP3-H2-HT - 2256 609 60 -0.834 -19.6587947750 -2.3022155157 -17.5127230233 # SOLV-609-TIP3-OH2-OT - 2257 609 18 0.417 -20.1862586542 -3.1021717470 -17.2938791871 # SOLV-609-TIP3-H1-HT - 2258 609 18 0.417 -19.1110100780 -2.6320142986 -18.2342412359 # SOLV-609-TIP3-H2-HT - 2259 610 60 -0.834 -15.5929726277 0.2497838605 -12.0181619178 # SOLV-610-TIP3-OH2-OT - 2260 610 18 0.417 -16.4918410634 0.6221859269 -11.8972451297 # SOLV-610-TIP3-H1-HT - 2261 610 18 0.417 -15.1209283864 0.5598649908 -11.2163827441 # SOLV-610-TIP3-H2-HT - 2262 611 60 -0.834 -15.1053376213 6.0430205993 -19.9746575678 # SOLV-611-TIP3-OH2-OT - 2263 611 18 0.417 -15.8345232238 5.5471241795 -20.3987544216 # SOLV-611-TIP3-H1-HT - 2264 611 18 0.417 -15.5227638960 6.2574310454 -19.1007243398 # SOLV-611-TIP3-H2-HT - 2265 612 60 -0.834 -8.0428529682 5.4567728536 -11.5841292095 # SOLV-612-TIP3-OH2-OT - 2266 612 18 0.417 -7.5097286216 6.0530039298 -12.1479466882 # SOLV-612-TIP3-H1-HT - 2267 612 18 0.417 -8.8371562416 5.2961153394 -12.1399476741 # SOLV-612-TIP3-H2-HT - 2268 613 60 -0.834 -11.0028230167 -1.2973625621 -21.6446138361 # SOLV-613-TIP3-OH2-OT - 2269 613 18 0.417 -11.8972591835 -1.3363359448 -22.0432565796 # SOLV-613-TIP3-H1-HT - 2270 613 18 0.417 -10.9847940693 -0.4084901616 -21.2411184762 # SOLV-613-TIP3-H2-HT - 2271 614 60 -0.834 -13.7512345358 6.3699366910 -8.8773062783 # SOLV-614-TIP3-OH2-OT - 2272 614 18 0.417 -13.4086688614 6.1197703972 -8.0108964976 # SOLV-614-TIP3-H1-HT - 2273 614 18 0.417 -13.9691935046 7.3111775513 -8.7594254356 # SOLV-614-TIP3-H2-HT - 2274 615 60 -0.834 -10.7088551491 0.9213589938 -20.0164453113 # SOLV-615-TIP3-OH2-OT - 2275 615 18 0.417 -9.8037179264 0.8139881283 -19.6644128601 # SOLV-615-TIP3-H1-HT - 2276 615 18 0.417 -10.6960547428 1.8286647649 -20.3789821971 # SOLV-615-TIP3-H2-HT - 2277 616 60 -0.834 -19.8319478461 5.5126024397 -14.3903409204 # SOLV-616-TIP3-OH2-OT - 2278 616 18 0.417 -19.2868748445 5.4030361621 -15.1986293009 # SOLV-616-TIP3-H1-HT - 2279 616 18 0.417 -19.4238903095 4.8545997733 -13.8059259295 # SOLV-616-TIP3-H2-HT - 2280 617 60 -0.834 -13.0617677889 7.5864840700 -20.8850593203 # SOLV-617-TIP3-OH2-OT - 2281 617 18 0.417 -13.4319187862 8.4885078532 -20.7162964412 # SOLV-617-TIP3-H1-HT - 2282 617 18 0.417 -13.8055835565 7.0192361190 -20.5903858797 # SOLV-617-TIP3-H2-HT - 2283 618 60 -0.834 -22.8803782062 3.6679296300 -8.8989513687 # SOLV-618-TIP3-OH2-OT - 2284 618 18 0.417 -22.7619494357 3.4650047163 -7.9514188431 # SOLV-618-TIP3-H1-HT - 2285 618 18 0.417 -23.5396351433 3.0070306217 -9.1720337172 # SOLV-618-TIP3-H2-HT - 2286 619 60 -0.834 -15.8484021930 3.6119353220 -6.8699447079 # SOLV-619-TIP3-OH2-OT - 2287 619 18 0.417 -16.5180233294 3.1790388376 -7.4252777640 # SOLV-619-TIP3-H1-HT - 2288 619 18 0.417 -15.0752462307 3.0468272893 -7.0357246171 # SOLV-619-TIP3-H2-HT - 2289 620 60 -0.834 -11.5795639886 8.8269918047 -8.8343308529 # SOLV-620-TIP3-OH2-OT - 2290 620 18 0.417 -12.5296711826 9.0086163564 -8.9616963998 # SOLV-620-TIP3-H1-HT - 2291 620 18 0.417 -11.4592714908 9.1586230493 -7.9180189822 # SOLV-620-TIP3-H2-HT - 2292 621 60 -0.834 -6.0210092848 1.3638933579 -20.4353617893 # SOLV-621-TIP3-OH2-OT - 2293 621 18 0.417 -6.5569087595 1.2162594995 -21.2480953053 # SOLV-621-TIP3-H1-HT - 2294 621 18 0.417 -5.7746129725 2.3002242314 -20.6161690503 # SOLV-621-TIP3-H2-HT - 2295 622 60 -0.834 -5.5235590907 7.0638409358 -7.6937293695 # SOLV-622-TIP3-OH2-OT - 2296 622 18 0.417 -6.4665487056 7.0791956003 -7.9519957168 # SOLV-622-TIP3-H1-HT - 2297 622 18 0.417 -5.1026208751 6.9096978607 -8.5589163442 # SOLV-622-TIP3-H2-HT - 2298 623 60 -0.834 -7.2790281582 9.8361977306 -20.0305821930 # SOLV-623-TIP3-OH2-OT - 2299 623 18 0.417 -7.8931977550 9.1551505036 -19.7211459026 # SOLV-623-TIP3-H1-HT - 2300 623 18 0.417 -7.0901768237 9.5618063392 -20.9445378694 # SOLV-623-TIP3-H2-HT - 2301 624 60 -0.834 -10.1740382085 4.7662433362 -13.2880953925 # SOLV-624-TIP3-OH2-OT - 2302 624 18 0.417 -11.1386637669 4.6521312210 -13.3875047749 # SOLV-624-TIP3-H1-HT - 2303 624 18 0.417 -9.8491069827 3.9695536305 -13.7529914594 # SOLV-624-TIP3-H2-HT - 2304 625 60 -0.834 -17.5008908285 9.0386791577 -16.8288620475 # SOLV-625-TIP3-OH2-OT - 2305 625 18 0.417 -17.2735999585 9.9274554690 -17.1630762857 # SOLV-625-TIP3-H1-HT - 2306 625 18 0.417 -18.4647466115 9.0638794277 -16.8637356267 # SOLV-625-TIP3-H2-HT - 2307 626 60 -0.834 -21.8962258942 3.6856130298 -21.9835458601 # SOLV-626-TIP3-OH2-OT - 2308 626 18 0.417 -21.2880576541 4.2258510890 -21.4359660021 # SOLV-626-TIP3-H1-HT - 2309 626 18 0.417 -22.5948273209 4.3339033922 -22.1365237968 # SOLV-626-TIP3-H2-HT - 2310 627 60 -0.834 -16.5487734375 6.6374219991 -17.7514763892 # SOLV-627-TIP3-OH2-OT - 2311 627 18 0.417 -16.7665046993 7.5198983153 -17.3851957609 # SOLV-627-TIP3-H1-HT - 2312 627 18 0.417 -17.1325096886 6.0648974144 -17.2174569798 # SOLV-627-TIP3-H2-HT - 2313 628 60 -0.834 -15.6139407435 10.8192479628 -11.0236777560 # SOLV-628-TIP3-OH2-OT - 2314 628 18 0.417 -15.0038744316 11.5567814157 -11.2421766851 # SOLV-628-TIP3-H1-HT - 2315 628 18 0.417 -15.0420180481 10.2593029310 -10.4727023973 # SOLV-628-TIP3-H2-HT - 2316 629 60 -0.834 -17.5308422086 11.7599345142 -17.8971936873 # SOLV-629-TIP3-OH2-OT - 2317 629 18 0.417 -18.4735493600 11.8482116430 -17.6356426075 # SOLV-629-TIP3-H1-HT - 2318 629 18 0.417 -17.1572945355 12.5879474736 -17.5221237180 # SOLV-629-TIP3-H2-HT - 2319 630 60 -0.834 -12.5217323857 6.7950795121 -11.2823720238 # SOLV-630-TIP3-OH2-OT - 2320 630 18 0.417 -12.9146537962 6.5989514078 -10.4019194509 # SOLV-630-TIP3-H1-HT - 2321 630 18 0.417 -11.7859804548 6.1705049859 -11.2982887390 # SOLV-630-TIP3-H2-HT - 2322 631 60 -0.834 -9.6487540578 7.8822716536 -22.3927197711 # SOLV-631-TIP3-OH2-OT - 2323 631 18 0.417 -9.4473111495 7.4532787441 -21.5333825496 # SOLV-631-TIP3-H1-HT - 2324 631 18 0.417 -10.5845529780 7.6411648352 -22.5298299803 # SOLV-631-TIP3-H2-HT - 2325 632 60 -0.834 -9.5034418642 11.1850037999 -9.0744805189 # SOLV-632-TIP3-OH2-OT - 2326 632 18 0.417 -10.3509649440 10.8415809136 -9.4170879459 # SOLV-632-TIP3-H1-HT - 2327 632 18 0.417 -9.3841597365 11.9773190216 -9.6414662508 # SOLV-632-TIP3-H2-HT - 2328 633 60 -0.834 -5.2822701295 12.2605056803 -22.0715907187 # SOLV-633-TIP3-OH2-OT - 2329 633 18 0.417 -4.6821878288 13.0177169586 -21.9222553682 # SOLV-633-TIP3-H1-HT - 2330 633 18 0.417 -6.1348383929 12.6825707525 -21.8297417119 # SOLV-633-TIP3-H2-HT - 2331 634 60 -0.834 -21.2413785438 -1.6058096596 -9.3386037558 # SOLV-634-TIP3-OH2-OT - 2332 634 18 0.417 -21.8694548744 -1.1785298337 -8.7185671068 # SOLV-634-TIP3-H1-HT - 2333 634 18 0.417 -21.1586170122 -2.4738708866 -8.8986050727 # SOLV-634-TIP3-H2-HT - 2334 635 60 -0.834 -8.8272325498 6.5206763612 -20.0341549573 # SOLV-635-TIP3-OH2-OT - 2335 635 18 0.417 -9.2114134115 5.7603205403 -19.5562572748 # SOLV-635-TIP3-H1-HT - 2336 635 18 0.417 -7.8755535267 6.3513209125 -19.8882294159 # SOLV-635-TIP3-H2-HT - 2337 636 60 -0.834 -21.7591328364 10.3249487672 -11.2145964042 # SOLV-636-TIP3-OH2-OT - 2338 636 18 0.417 -21.4025569469 9.5549020064 -10.7398498074 # SOLV-636-TIP3-H1-HT - 2339 636 18 0.417 -21.7029132682 11.0156746631 -10.5409238097 # SOLV-636-TIP3-H2-HT - 2340 637 60 -0.834 -15.2726347492 8.7558643401 -23.1284871951 # SOLV-637-TIP3-OH2-OT - 2341 637 18 0.417 -15.1855617852 7.9027639941 -23.4356553976 # SOLV-637-TIP3-H1-HT - 2342 637 18 0.417 -15.8376528957 8.6008400736 -22.3504641983 # SOLV-637-TIP3-H2-HT - 2343 638 60 -0.834 -17.1363588178 8.4530514785 -21.0638467484 # SOLV-638-TIP3-OH2-OT - 2344 638 18 0.417 -16.7517693449 7.9945509637 -20.3167225783 # SOLV-638-TIP3-H1-HT - 2345 638 18 0.417 -17.0199918082 9.4039164365 -20.7953359175 # SOLV-638-TIP3-H2-HT - 2346 639 60 -0.834 -20.5094759048 5.5656083477 -20.5740567698 # SOLV-639-TIP3-OH2-OT - 2347 639 18 0.417 -21.1416824943 6.0991638634 -20.0389502122 # SOLV-639-TIP3-H1-HT - 2348 639 18 0.417 -20.3329600017 6.2133535761 -21.2766982140 # SOLV-639-TIP3-H2-HT - 2349 640 60 -0.834 -12.7231733824 -1.9462014604 -9.8212699673 # SOLV-640-TIP3-OH2-OT - 2350 640 18 0.417 -11.7653737888 -1.7656492156 -9.8005343617 # SOLV-640-TIP3-H1-HT - 2351 640 18 0.417 -12.7734567474 -2.9211989076 -9.8307303779 # SOLV-640-TIP3-H2-HT - 2352 641 60 -0.834 -11.7378139938 -2.4166572938 -19.1192437363 # SOLV-641-TIP3-OH2-OT - 2353 641 18 0.417 -11.5647532197 -1.9824682479 -19.9785675230 # SOLV-641-TIP3-H1-HT - 2354 641 18 0.417 -11.2971590492 -1.7979631954 -18.4954219549 # SOLV-641-TIP3-H2-HT - 2355 642 60 -0.834 -14.0501984581 10.1009909525 -20.4234084967 # SOLV-642-TIP3-OH2-OT - 2356 642 18 0.417 -14.9805165259 10.4198925379 -20.3870188840 # SOLV-642-TIP3-H1-HT - 2357 642 18 0.417 -13.5808672421 10.9236930184 -20.5869656120 # SOLV-642-TIP3-H2-HT - 2358 643 60 -0.834 -14.8820256095 -0.1692249792 -18.5630373785 # SOLV-643-TIP3-OH2-OT - 2359 643 18 0.417 -14.1251981680 0.4401379662 -18.4166774919 # SOLV-643-TIP3-H1-HT - 2360 643 18 0.417 -15.0326141753 -0.4914935282 -17.6461971191 # SOLV-643-TIP3-H2-HT - 2361 644 60 -0.834 -13.9603205217 0.6134225673 -9.8353750944 # SOLV-644-TIP3-OH2-OT - 2362 644 18 0.417 -14.0418378312 0.8674281010 -8.8942330825 # SOLV-644-TIP3-H1-HT - 2363 644 18 0.417 -13.6380544146 -0.3118915465 -9.7828325091 # SOLV-644-TIP3-H2-HT - 2364 645 60 -0.834 -14.0497855682 -3.4172622251 -17.9797384433 # SOLV-645-TIP3-OH2-OT - 2365 645 18 0.417 -14.1801488731 -2.7709902931 -17.2606526707 # SOLV-645-TIP3-H1-HT - 2366 645 18 0.417 -13.1867274165 -3.1097056582 -18.3449217059 # SOLV-645-TIP3-H2-HT - 2367 646 60 -0.834 -16.6257066849 11.0987824445 -20.3924877831 # SOLV-646-TIP3-OH2-OT - 2368 646 18 0.417 -16.7096209862 11.9390452205 -20.8932769961 # SOLV-646-TIP3-H1-HT - 2369 646 18 0.417 -16.9483785733 11.3653751224 -19.5091780309 # SOLV-646-TIP3-H2-HT - 2370 647 60 -0.834 -18.0972726044 -1.9404891124 -20.9610648561 # SOLV-647-TIP3-OH2-OT - 2371 647 18 0.417 -18.1738238840 -1.1321803057 -20.4154623465 # SOLV-647-TIP3-H1-HT - 2372 647 18 0.417 -17.1877469158 -2.2059385095 -20.7158875797 # SOLV-647-TIP3-H2-HT - 2373 648 60 -0.834 -8.0719896899 -1.3644868101 -8.2610607045 # SOLV-648-TIP3-OH2-OT - 2374 648 18 0.417 -8.9662632814 -1.1531498901 -8.6069838371 # SOLV-648-TIP3-H1-HT - 2375 648 18 0.417 -7.5801839562 -1.5089325137 -9.0839143996 # SOLV-648-TIP3-H2-HT - 2376 649 60 -0.834 -9.3950901038 2.3384153301 -14.6087879318 # SOLV-649-TIP3-OH2-OT - 2377 649 18 0.417 -10.2511295404 1.9243713561 -14.8213736982 # SOLV-649-TIP3-H1-HT - 2378 649 18 0.417 -8.9673835830 1.6437308061 -14.0650474224 # SOLV-649-TIP3-H2-HT - 2379 650 60 -0.834 -19.6444200114 8.1819546162 -22.3620261257 # SOLV-650-TIP3-OH2-OT - 2380 650 18 0.417 -18.7975999888 8.3350122317 -21.9268630814 # SOLV-650-TIP3-H1-HT - 2381 650 18 0.417 -19.5348506016 7.3024780191 -22.7892403775 # SOLV-650-TIP3-H2-HT - 2382 651 60 -0.834 -21.5735401799 1.0985270246 -22.7601737747 # SOLV-651-TIP3-OH2-OT - 2383 651 18 0.417 -21.5329820403 2.0448082040 -22.4739183390 # SOLV-651-TIP3-H1-HT - 2384 651 18 0.417 -22.4954899073 0.9096098972 -22.5715370786 # SOLV-651-TIP3-H2-HT - 2385 652 60 -0.834 -8.1540103739 11.8122392932 -12.9563527299 # SOLV-652-TIP3-OH2-OT - 2386 652 18 0.417 -8.2720702025 12.5033418268 -13.6457294349 # SOLV-652-TIP3-H1-HT - 2387 652 18 0.417 -7.1787726600 11.8333711711 -12.8357169860 # SOLV-652-TIP3-H2-HT - 2388 653 60 -0.834 -20.7772535815 -4.1931652511 -14.2391051402 # SOLV-653-TIP3-OH2-OT - 2389 653 18 0.417 -20.8866671893 -4.3399270914 -15.1999554027 # SOLV-653-TIP3-H1-HT - 2390 653 18 0.417 -21.1305473885 -5.0392713681 -13.8775977755 # SOLV-653-TIP3-H2-HT - 2391 654 60 -0.834 -21.8132595568 9.8616208588 -18.1284764191 # SOLV-654-TIP3-OH2-OT - 2392 654 18 0.417 -22.5264905957 10.2489095677 -17.5964623176 # SOLV-654-TIP3-H1-HT - 2393 654 18 0.417 -21.7864497792 10.4349013418 -18.9237235705 # SOLV-654-TIP3-H2-HT - 2394 655 60 -0.834 -22.1840406780 12.7567698052 -6.4030919697 # SOLV-655-TIP3-OH2-OT - 2395 655 18 0.417 -21.4920962817 12.5956614314 -5.7250837548 # SOLV-655-TIP3-H1-HT - 2396 655 18 0.417 -22.9026111495 12.2297645652 -6.0332657718 # SOLV-655-TIP3-H2-HT - 2397 656 60 -0.834 -18.1841551560 10.9366332428 -5.0208838934 # SOLV-656-TIP3-OH2-OT - 2398 656 18 0.417 -17.2869880078 10.6392926790 -4.8249964889 # SOLV-656-TIP3-H1-HT - 2399 656 18 0.417 -18.3173790812 10.5537410399 -5.9135816974 # SOLV-656-TIP3-H2-HT - 2400 657 60 -0.834 -13.2315162821 10.7661336235 -23.5990207605 # SOLV-657-TIP3-OH2-OT - 2401 657 18 0.417 -13.9461435284 10.1097710007 -23.4815741272 # SOLV-657-TIP3-H1-HT - 2402 657 18 0.417 -12.4513903836 10.2188912206 -23.4667399209 # SOLV-657-TIP3-H2-HT - 2403 658 60 -0.834 -11.5223942139 9.6146096238 -6.2353733145 # SOLV-658-TIP3-OH2-OT - 2404 658 18 0.417 -11.7702280636 8.7869254193 -5.7621823384 # SOLV-658-TIP3-H1-HT - 2405 658 18 0.417 -10.7687904168 9.9270378455 -5.6929456425 # SOLV-658-TIP3-H2-HT - 2406 659 60 -0.834 -9.3252610671 10.4532014497 -23.1250440875 # SOLV-659-TIP3-OH2-OT - 2407 659 18 0.417 -9.5143371041 9.5372694699 -22.8325506636 # SOLV-659-TIP3-H1-HT - 2408 659 18 0.417 -8.3796980655 10.3884913390 -23.2998902813 # SOLV-659-TIP3-H2-HT - 2409 660 60 -0.834 -22.8409351296 6.0256756291 -5.7604582657 # SOLV-660-TIP3-OH2-OT - 2410 660 18 0.417 -22.7116731527 5.0978485585 -6.0297496802 # SOLV-660-TIP3-H1-HT - 2411 660 18 0.417 -23.7734680767 6.1714500715 -5.9852256065 # SOLV-660-TIP3-H2-HT - 2412 661 60 -0.834 -18.6941128658 5.6634174392 -23.0734031541 # SOLV-661-TIP3-OH2-OT - 2413 661 18 0.417 -18.2906790958 5.1219849533 -22.3543490598 # SOLV-661-TIP3-H1-HT - 2414 661 18 0.417 -18.2155231881 6.4729565209 -22.7676736606 # SOLV-661-TIP3-H2-HT - 2415 662 60 -0.834 -16.0795812369 6.3535587688 -6.1521416246 # SOLV-662-TIP3-OH2-OT - 2416 662 18 0.417 -16.2163585115 6.8207463445 -7.0054936688 # SOLV-662-TIP3-H1-HT - 2417 662 18 0.417 -15.8658885013 5.4425662040 -6.4486085501 # SOLV-662-TIP3-H2-HT - 2418 663 60 -0.834 -12.1943169839 7.4273406487 -23.4951510485 # SOLV-663-TIP3-OH2-OT - 2419 663 18 0.417 -12.6608952826 7.4620000557 -22.6319329583 # SOLV-663-TIP3-H1-HT - 2420 663 18 0.417 -12.7730334194 6.8984234075 -24.0396611809 # SOLV-663-TIP3-H2-HT - 2421 664 60 -0.834 -10.3485834620 6.3558566029 -8.6423401424 # SOLV-664-TIP3-OH2-OT - 2422 664 18 0.417 -9.4268666283 6.6599978184 -8.7684146247 # SOLV-664-TIP3-H1-HT - 2423 664 18 0.417 -10.8340846403 7.1985541325 -8.7634217843 # SOLV-664-TIP3-H2-HT - 2424 665 60 -0.834 -22.0851053329 3.3146997047 -6.2240266574 # SOLV-665-TIP3-OH2-OT - 2425 665 18 0.417 -21.2021408990 2.9885085702 -6.4515149755 # SOLV-665-TIP3-H1-HT - 2426 665 18 0.417 -22.0048369376 3.4165229329 -5.2522337491 # SOLV-665-TIP3-H2-HT - 2427 666 60 -0.834 -17.1665843451 4.5236477807 -20.9806200664 # SOLV-666-TIP3-OH2-OT - 2428 666 18 0.417 -17.6541560263 4.0972218907 -20.2347843912 # SOLV-666-TIP3-H1-HT - 2429 666 18 0.417 -16.8001077821 3.7668705412 -21.4670414269 # SOLV-666-TIP3-H2-HT - 2430 667 60 -0.834 -17.7143796283 2.3092720467 -8.7034641503 # SOLV-667-TIP3-OH2-OT - 2431 667 18 0.417 -18.4402331433 2.9693091417 -8.7193948199 # SOLV-667-TIP3-H1-HT - 2432 667 18 0.417 -17.0953986212 2.6702576024 -9.3817149131 # SOLV-667-TIP3-H2-HT - 2433 668 60 -0.834 -16.0982090103 2.7560306457 -22.7955896097 # SOLV-668-TIP3-OH2-OT - 2434 668 18 0.417 -16.0929816785 2.8786056253 -23.7580329152 # SOLV-668-TIP3-H1-HT - 2435 668 18 0.417 -15.1276861108 2.6856733992 -22.6113392296 # SOLV-668-TIP3-H2-HT - 2436 669 60 -0.834 -12.4633525061 4.9839342793 -5.6760742281 # SOLV-669-TIP3-OH2-OT - 2437 669 18 0.417 -11.4934796969 4.9220137399 -5.6031525662 # SOLV-669-TIP3-H1-HT - 2438 669 18 0.417 -12.7483625352 4.4822742968 -4.9124434274 # SOLV-669-TIP3-H2-HT - 2439 670 60 -0.834 -6.8618225834 5.0737865442 -23.5351991870 # SOLV-670-TIP3-OH2-OT - 2440 670 18 0.417 -6.5601023584 4.8761408557 -24.4325691074 # SOLV-670-TIP3-H1-HT - 2441 670 18 0.417 -7.0216227079 6.0273225747 -23.5749147507 # SOLV-670-TIP3-H2-HT - 2442 671 60 -0.834 -17.2194969607 -0.1728721833 -7.7000789278 # SOLV-671-TIP3-OH2-OT - 2443 671 18 0.417 -17.1111578130 -0.7763882112 -8.4628597817 # SOLV-671-TIP3-H1-HT - 2444 671 18 0.417 -17.3348868914 0.6890332933 -8.1604125008 # SOLV-671-TIP3-H2-HT - 2445 672 60 -0.834 -16.9946738005 -1.6939928419 -10.1292266193 # SOLV-672-TIP3-OH2-OT - 2446 672 18 0.417 -16.4119405003 -1.3262064417 -10.8130844907 # SOLV-672-TIP3-H1-HT - 2447 672 18 0.417 -17.8449381709 -1.7774118871 -10.6099034834 # SOLV-672-TIP3-H2-HT - 2448 673 60 -0.834 -15.7817081737 3.4632386741 -10.2186786910 # SOLV-673-TIP3-OH2-OT - 2449 673 18 0.417 -14.8495243279 3.6792996422 -10.1145772260 # SOLV-673-TIP3-H1-HT - 2450 673 18 0.417 -16.1359020477 4.3005916992 -10.5891041137 # SOLV-673-TIP3-H2-HT - 2451 674 60 -0.834 -9.8781427101 4.0617988965 -7.3065917898 # SOLV-674-TIP3-OH2-OT - 2452 674 18 0.417 -10.1701681740 4.9073918288 -7.7253465536 # SOLV-674-TIP3-H1-HT - 2453 674 18 0.417 -8.9052317192 4.2083120248 -7.2769601442 # SOLV-674-TIP3-H2-HT - 2454 675 60 -0.834 -18.9878900545 0.7468464466 -5.8042434630 # SOLV-675-TIP3-OH2-OT - 2455 675 18 0.417 -19.7258315382 0.1130673366 -5.8711755216 # SOLV-675-TIP3-H1-HT - 2456 675 18 0.417 -18.4100086767 0.4430156202 -6.5349578022 # SOLV-675-TIP3-H2-HT - 2457 676 60 -0.834 -16.7485109760 -4.5592669653 -9.5874704637 # SOLV-676-TIP3-OH2-OT - 2458 676 18 0.417 -16.7951189555 -3.6172727539 -9.8298979742 # SOLV-676-TIP3-H1-HT - 2459 676 18 0.417 -17.4628196833 -4.9625949681 -10.1160577435 # SOLV-676-TIP3-H2-HT - 2460 677 60 -0.834 -12.2890519449 -1.1691723474 -7.0679782621 # SOLV-677-TIP3-OH2-OT - 2461 677 18 0.417 -12.6885068154 -1.7499858545 -7.7443396532 # SOLV-677-TIP3-H1-HT - 2462 677 18 0.417 -11.8090011924 -1.7989264407 -6.4961136349 # SOLV-677-TIP3-H2-HT - 2463 678 60 -0.834 -11.0965640214 -2.4933241864 -4.9410665248 # SOLV-678-TIP3-OH2-OT - 2464 678 18 0.417 -11.0835099621 -3.4556768476 -5.0082311218 # SOLV-678-TIP3-H1-HT - 2465 678 18 0.417 -10.4196752373 -2.3294996238 -4.2764459058 # SOLV-678-TIP3-H2-HT - 2466 679 60 -0.834 -20.9968317527 -1.2764556626 -5.8598673225 # SOLV-679-TIP3-OH2-OT - 2467 679 18 0.417 -20.9903785288 -2.0720723532 -6.4336420518 # SOLV-679-TIP3-H1-HT - 2468 679 18 0.417 -20.8450120627 -1.7091487831 -4.9914837496 # SOLV-679-TIP3-H2-HT - 2469 680 60 -0.834 -16.2603397739 -5.3210930736 -7.0395925223 # SOLV-680-TIP3-OH2-OT - 2470 680 18 0.417 -15.7773856030 -6.1609416557 -7.1483571075 # SOLV-680-TIP3-H1-HT - 2471 680 18 0.417 -16.3331761513 -5.0443470980 -7.9851319282 # SOLV-680-TIP3-H2-HT - 2472 681 60 -0.834 -15.9608833839 -3.4358117565 -5.1645966316 # SOLV-681-TIP3-OH2-OT - 2473 681 18 0.417 -15.8319815121 -4.1276333617 -5.8533762903 # SOLV-681-TIP3-H1-HT - 2474 681 18 0.417 -16.9093872970 -3.2861747825 -5.2787059522 # SOLV-681-TIP3-H2-HT - 2475 682 60 -0.834 -16.2139491015 13.5521551110 -21.7059982220 # SOLV-682-TIP3-OH2-OT - 2476 682 18 0.417 -15.2466742587 13.3939928358 -21.7165410985 # SOLV-682-TIP3-H1-HT - 2477 682 18 0.417 -16.2852301898 14.3985880642 -21.2412507521 # SOLV-682-TIP3-H2-HT - 2478 683 60 -0.834 -22.4128508068 7.6063041628 -22.3115321513 # SOLV-683-TIP3-OH2-OT - 2479 683 18 0.417 -21.5676979499 8.0356959080 -22.5644617755 # SOLV-683-TIP3-H1-HT - 2480 683 18 0.417 -23.0655372255 8.1285082282 -22.7914274444 # SOLV-683-TIP3-H2-HT - 2481 684 60 -0.834 -22.9387878701 11.1469060345 -15.6254933185 # SOLV-684-TIP3-OH2-OT - 2482 684 18 0.417 -23.4707575969 10.5374554634 -15.1009329443 # SOLV-684-TIP3-H1-HT - 2483 684 18 0.417 -22.5385107226 11.6891620872 -14.9204307651 # SOLV-684-TIP3-H2-HT - 2484 685 60 -0.834 -5.4764642665 12.0245011335 -12.3757151218 # SOLV-685-TIP3-OH2-OT - 2485 685 18 0.417 -5.5136923143 12.1446246531 -11.4073533714 # SOLV-685-TIP3-H1-HT - 2486 685 18 0.417 -4.7040076407 12.5601285908 -12.6110798207 # SOLV-685-TIP3-H2-HT - 2487 686 60 -0.834 -6.0411781268 11.7307964841 -9.6122660122 # SOLV-686-TIP3-OH2-OT - 2488 686 18 0.417 -6.5756332674 10.9877409508 -9.9633648345 # SOLV-686-TIP3-H1-HT - 2489 686 18 0.417 -5.5948896582 11.2729984201 -8.8741609503 # SOLV-686-TIP3-H2-HT - 2490 687 60 -0.834 -7.6348566235 7.6776109098 -5.0389347926 # SOLV-687-TIP3-OH2-OT - 2491 687 18 0.417 -8.4313377621 7.6324556143 -4.4789572357 # SOLV-687-TIP3-H1-HT - 2492 687 18 0.417 -7.1308993163 8.3928346667 -4.6075210939 # SOLV-687-TIP3-H2-HT - 2493 688 60 -0.834 -6.1237070459 5.7635649556 -19.5615633518 # SOLV-688-TIP3-OH2-OT - 2494 688 18 0.417 -5.3597850233 6.3666239558 -19.4477231716 # SOLV-688-TIP3-H1-HT - 2495 688 18 0.417 -5.9865955166 5.1391529670 -18.8149844351 # SOLV-688-TIP3-H2-HT - 2496 689 60 -0.834 -5.6788465024 3.8294696097 -17.6373250748 # SOLV-689-TIP3-OH2-OT - 2497 689 18 0.417 -6.5414026852 3.4798664349 -17.3261424067 # SOLV-689-TIP3-H1-HT - 2498 689 18 0.417 -5.1761153172 3.9350226473 -16.8019170476 # SOLV-689-TIP3-H2-HT - 2499 690 60 -0.834 -5.7479360713 6.7967267461 -12.5033520403 # SOLV-690-TIP3-OH2-OT - 2500 690 18 0.417 -5.1885059378 6.1189121045 -12.9319611857 # SOLV-690-TIP3-H1-HT - 2501 690 18 0.417 -5.4861524380 7.6127137614 -12.9774725802 # SOLV-690-TIP3-H2-HT - 2502 691 60 -0.834 -7.6468173345 9.5701063476 -10.4186066135 # SOLV-691-TIP3-OH2-OT - 2503 691 18 0.417 -8.4057588364 10.0015034980 -9.9799052371 # SOLV-691-TIP3-H1-HT - 2504 691 18 0.417 -8.0046274488 9.3781983626 -11.3118653184 # SOLV-691-TIP3-H2-HT - 2505 692 60 -0.834 -5.4925442653 3.8708050955 -21.4203997550 # SOLV-692-TIP3-OH2-OT - 2506 692 18 0.417 -6.0132716085 4.1606501369 -22.1977344982 # SOLV-692-TIP3-H1-HT - 2507 692 18 0.417 -5.7595601524 4.5588964766 -20.7713384317 # SOLV-692-TIP3-H2-HT - 2508 693 60 -0.834 -7.2480224805 1.1009983203 -22.8589420644 # SOLV-693-TIP3-OH2-OT - 2509 693 18 0.417 -6.8047772798 1.3527978467 -23.6770427031 # SOLV-693-TIP3-H1-HT - 2510 693 18 0.417 -7.5294064192 0.1796378617 -23.0493492333 # SOLV-693-TIP3-H2-HT - 2511 694 60 -0.834 -8.1339910465 2.6502450515 -17.0624237363 # SOLV-694-TIP3-OH2-OT - 2512 694 18 0.417 -8.1856597163 1.7124216369 -17.3066781877 # SOLV-694-TIP3-H1-HT - 2513 694 18 0.417 -8.5240499219 2.6473228618 -16.1596368252 # SOLV-694-TIP3-H2-HT - 2514 695 60 -0.834 -23.2530940599 4.6812057210 -13.0616704535 # SOLV-695-TIP3-OH2-OT - 2515 695 18 0.417 -23.2018220173 4.3610500635 -13.9789310491 # SOLV-695-TIP3-H1-HT - 2516 695 18 0.417 -22.3719055398 4.4290387822 -12.7120257727 # SOLV-695-TIP3-H2-HT - 2517 696 60 -0.834 -7.1878746077 4.3108283861 -7.0665212239 # SOLV-696-TIP3-OH2-OT - 2518 696 18 0.417 -6.9350422547 3.3806234947 -7.1990733181 # SOLV-696-TIP3-H1-HT - 2519 696 18 0.417 -6.4296261719 4.8261192782 -7.3764267668 # SOLV-696-TIP3-H2-HT - 2520 697 60 -0.834 -8.1077081209 -1.4608690519 -23.1844637848 # SOLV-697-TIP3-OH2-OT - 2521 697 18 0.417 -7.3763890722 -2.0277946828 -22.8505997886 # SOLV-697-TIP3-H1-HT - 2522 697 18 0.417 -8.8366166323 -1.6744013357 -22.5785007447 # SOLV-697-TIP3-H2-HT - 2523 698 60 -0.834 -8.1850463642 0.1616606557 -18.7878730179 # SOLV-698-TIP3-OH2-OT - 2524 698 18 0.417 -7.8924177339 -0.7789506370 -18.7588826522 # SOLV-698-TIP3-H1-HT - 2525 698 18 0.417 -7.4143739828 0.5741730892 -19.2200561276 # SOLV-698-TIP3-H2-HT - 2526 699 60 -0.834 -7.8895892276 0.3807373213 -13.2919636135 # SOLV-699-TIP3-OH2-OT - 2527 699 18 0.417 -6.9282454370 0.5273679129 -13.4456499063 # SOLV-699-TIP3-H1-HT - 2528 699 18 0.417 -7.9368690106 0.6290505490 -12.3451308738 # SOLV-699-TIP3-H2-HT - 2529 700 60 -0.834 -7.7154738888 1.3946571027 -10.7500167957 # SOLV-700-TIP3-OH2-OT - 2530 700 18 0.417 -8.4608344158 1.7521140170 -10.2342165828 # SOLV-700-TIP3-H1-HT - 2531 700 18 0.417 -7.1671528369 2.1975285925 -10.8840545232 # SOLV-700-TIP3-H2-HT - 2532 701 60 -0.834 -22.9586935516 -0.4655859045 -7.5991203552 # SOLV-701-TIP3-OH2-OT - 2533 701 18 0.417 -22.3366326010 -0.6340285002 -6.8642871862 # SOLV-701-TIP3-H1-HT - 2534 701 18 0.417 -23.8152147366 -0.4390897259 -7.1141715364 # SOLV-701-TIP3-H2-HT - 2535 702 60 -0.834 -7.5789014969 -2.5682147653 -18.7088890489 # SOLV-702-TIP3-OH2-OT - 2536 702 18 0.417 -7.4458778090 -3.0091372818 -17.8435959017 # SOLV-702-TIP3-H1-HT - 2537 702 18 0.417 -8.2672910401 -3.1542398592 -19.0917982201 # SOLV-702-TIP3-H2-HT - 2538 703 60 -0.834 -22.1180867552 -1.8069702884 -14.1131407685 # SOLV-703-TIP3-OH2-OT - 2539 703 18 0.417 -21.7262296678 -2.6987391596 -14.0196001798 # SOLV-703-TIP3-H1-HT - 2540 703 18 0.417 -21.3944947581 -1.2503834863 -13.7805157551 # SOLV-703-TIP3-H2-HT - 2541 704 60 -0.834 -23.4896933366 1.5633091546 -12.5673514534 # SOLV-704-TIP3-OH2-OT - 2542 704 18 0.417 -22.8349230778 1.2410950467 -13.2096258311 # SOLV-704-TIP3-H1-HT - 2543 704 18 0.417 -23.0978989431 2.4081774447 -12.3076869135 # SOLV-704-TIP3-H2-HT - 2544 705 60 -0.834 -6.3435187482 -2.7142641495 -6.6995149870 # SOLV-705-TIP3-OH2-OT - 2545 705 18 0.417 -6.9488203482 -2.1643317039 -7.2452652341 # SOLV-705-TIP3-H1-HT - 2546 705 18 0.417 -6.2540668117 -3.4830147642 -7.2759464323 # SOLV-705-TIP3-H2-HT - 2547 706 60 -0.834 -5.8917266095 -2.7356534409 -22.1375118785 # SOLV-706-TIP3-OH2-OT - 2548 706 18 0.417 -5.2060405927 -3.1498967124 -22.6775485834 # SOLV-706-TIP3-H1-HT - 2549 706 18 0.417 -5.3726865475 -2.0211644787 -21.7106975885 # SOLV-706-TIP3-H2-HT - 2550 707 60 -0.834 -23.1426874237 -2.7778175205 -19.0526700560 # SOLV-707-TIP3-OH2-OT - 2551 707 18 0.417 -23.8744860379 -2.2537356802 -18.6973909628 # SOLV-707-TIP3-H1-HT - 2552 707 18 0.417 -22.5696147797 -2.0412424260 -19.3710133162 # SOLV-707-TIP3-H2-HT - 2553 708 60 -0.834 -8.7533302359 12.3828391585 -16.9765184264 # SOLV-708-TIP3-OH2-OT - 2554 708 18 0.417 -7.9745392581 12.3424004108 -17.5665818377 # SOLV-708-TIP3-H1-HT - 2555 708 18 0.417 -8.4059415528 12.8401404388 -16.1908471131 # SOLV-708-TIP3-H2-HT - 2556 709 60 -0.834 -23.7493634546 -4.0557550909 -10.6311729385 # SOLV-709-TIP3-OH2-OT - 2557 709 18 0.417 -24.6587711651 -4.1928401262 -10.2809684035 # SOLV-709-TIP3-H1-HT - 2558 709 18 0.417 -23.7594719517 -3.1200565011 -10.8581222908 # SOLV-709-TIP3-H2-HT - 2559 710 60 -0.834 -21.1540475099 9.2743778522 -6.6325431298 # SOLV-710-TIP3-OH2-OT - 2560 710 18 0.417 -21.9265577061 9.2372483246 -7.2057080994 # SOLV-710-TIP3-H1-HT - 2561 710 18 0.417 -21.5482040721 9.2036207437 -5.7427409654 # SOLV-710-TIP3-H2-HT - 2562 711 60 -0.834 -18.2466837136 10.4840494891 -10.2314147012 # SOLV-711-TIP3-OH2-OT - 2563 711 18 0.417 -18.5456728409 11.3796878056 -10.4952066913 # SOLV-711-TIP3-H1-HT - 2564 711 18 0.417 -17.2992908231 10.5686125312 -10.4676714613 # SOLV-711-TIP3-H2-HT - 2565 712 60 -0.834 -14.2938503392 11.6665044263 -7.4663811669 # SOLV-712-TIP3-OH2-OT - 2566 712 18 0.417 -14.1513977672 11.3804740334 -6.5384300162 # SOLV-712-TIP3-H1-HT - 2567 712 18 0.417 -13.4575782556 12.1527100297 -7.6330961416 # SOLV-712-TIP3-H2-HT - 2568 713 60 -0.834 -11.9816580232 13.0984319453 -7.8481358114 # SOLV-713-TIP3-OH2-OT - 2569 713 18 0.417 -11.2491407670 12.5684840253 -8.1913566009 # SOLV-713-TIP3-H1-HT - 2570 713 18 0.417 -11.5756548244 13.4630956107 -7.0300556115 # SOLV-713-TIP3-H2-HT - 2571 714 60 -0.834 -6.6177057169 -4.5575469681 -8.9207892527 # SOLV-714-TIP3-OH2-OT - 2572 714 18 0.417 -7.4649032030 -4.5077007999 -9.3965870048 # SOLV-714-TIP3-H1-HT - 2573 714 18 0.417 -6.3633792828 -5.4843319025 -9.1184993530 # SOLV-714-TIP3-H2-HT - 2574 715 60 -0.834 -21.2334828516 13.5441298682 -10.1235770741 # SOLV-715-TIP3-OH2-OT - 2575 715 18 0.417 -22.0922480762 13.9304506988 -10.3939788727 # SOLV-715-TIP3-H1-HT - 2576 715 18 0.417 -21.1967505912 13.8178986996 -9.1966124925 # SOLV-715-TIP3-H2-HT - 2577 716 60 -0.834 -18.6322537771 13.1101070735 -10.9646370601 # SOLV-716-TIP3-OH2-OT - 2578 716 18 0.417 -19.5663566051 13.3132063861 -10.7304155553 # SOLV-716-TIP3-H1-HT - 2579 716 18 0.417 -18.5382480789 13.5970382368 -11.8073558750 # SOLV-716-TIP3-H2-HT - 2580 717 60 -0.834 -13.9663291598 12.8598044275 -11.8677643942 # SOLV-717-TIP3-OH2-OT - 2581 717 18 0.417 -14.4498464542 13.2947135228 -12.5926583970 # SOLV-717-TIP3-H1-HT - 2582 717 18 0.417 -13.8425858418 13.5980162482 -11.2341791318 # SOLV-717-TIP3-H2-HT - 2583 718 60 -0.834 -11.6442383825 11.6467388347 -10.8757971694 # SOLV-718-TIP3-OH2-OT - 2584 718 18 0.417 -12.4629095467 12.0475190749 -11.2282106585 # SOLV-718-TIP3-H1-HT - 2585 718 18 0.417 -10.9881102894 12.3384998103 -11.0751114114 # SOLV-718-TIP3-H2-HT - 2586 719 60 -0.834 -9.2742698487 13.2510970716 -10.8992465230 # SOLV-719-TIP3-OH2-OT - 2587 719 18 0.417 -9.0933726344 14.1898518443 -11.1245354931 # SOLV-719-TIP3-H1-HT - 2588 719 18 0.417 -8.8639297677 12.7903228812 -11.6640675684 # SOLV-719-TIP3-H2-HT - 2589 720 60 -0.834 -21.5297532772 12.1620960973 -13.4283972504 # SOLV-720-TIP3-OH2-OT - 2590 720 18 0.417 -21.7539125035 11.6789912543 -12.6102913488 # SOLV-720-TIP3-H1-HT - 2591 720 18 0.417 -20.7243721026 11.6760561431 -13.7105133431 # SOLV-720-TIP3-H2-HT - 2592 721 60 -0.834 -19.4278545269 10.7911788670 -14.4380176945 # SOLV-721-TIP3-OH2-OT - 2593 721 18 0.417 -19.5792448783 9.8551204385 -14.1688590765 # SOLV-721-TIP3-H1-HT - 2594 721 18 0.417 -18.5288634214 10.9449898259 -14.0786105542 # SOLV-721-TIP3-H2-HT - 2595 722 60 -0.834 -16.8052455369 11.0967026687 -13.4906294870 # SOLV-722-TIP3-OH2-OT - 2596 722 18 0.417 -16.7212510918 10.1462333339 -13.7139785746 # SOLV-722-TIP3-H1-HT - 2597 722 18 0.417 -16.4526295322 11.0711159510 -12.5787240911 # SOLV-722-TIP3-H2-HT - 2598 723 60 -0.834 -13.5920541835 -3.0564032084 -14.6778536986 # SOLV-723-TIP3-OH2-OT - 2599 723 18 0.417 -14.2221284418 -3.7666681220 -14.4424757204 # SOLV-723-TIP3-H1-HT - 2600 723 18 0.417 -12.8177636893 -3.5536157785 -14.9993575839 # SOLV-723-TIP3-H2-HT - 2601 724 60 -0.834 -8.4687849988 -4.9664139012 -14.6008370931 # SOLV-724-TIP3-OH2-OT - 2602 724 18 0.417 -7.8515700962 -4.4071160663 -15.1240839026 # SOLV-724-TIP3-H1-HT - 2603 724 18 0.417 -9.3280973435 -4.5510372818 -14.7995285309 # SOLV-724-TIP3-H2-HT - 2604 725 60 -0.834 -6.7489945391 -3.8255694667 -16.3854637825 # SOLV-725-TIP3-OH2-OT - 2605 725 18 0.417 -6.0220024704 -4.4280076644 -16.6499047131 # SOLV-725-TIP3-H1-HT - 2606 725 18 0.417 -6.2331850364 -2.9999290637 -16.2282596163 # SOLV-725-TIP3-H2-HT - 2607 726 60 -0.834 -21.1342777476 -4.5817234978 -16.9816047727 # SOLV-726-TIP3-OH2-OT - 2608 726 18 0.417 -21.9873785335 -4.8223769570 -17.3783227103 # SOLV-726-TIP3-H1-HT - 2609 726 18 0.417 -20.6783718231 -5.4540563722 -17.0200342070 # SOLV-726-TIP3-H2-HT - 2610 727 60 -0.834 -22.8722328096 -4.2442871665 -21.3933380232 # SOLV-727-TIP3-OH2-OT - 2611 727 18 0.417 -22.0390479330 -3.9972026429 -21.8275766659 # SOLV-727-TIP3-H1-HT - 2612 727 18 0.417 -22.8517796135 -3.6481663516 -20.6251246371 # SOLV-727-TIP3-H2-HT - 2613 728 60 -0.834 -16.4028166852 -4.7631504125 -17.0363129657 # SOLV-728-TIP3-OH2-OT - 2614 728 18 0.417 -15.6405420649 -4.2553301233 -17.3569494425 # SOLV-728-TIP3-H1-HT - 2615 728 18 0.417 -16.2443712488 -4.7606787750 -16.0698429127 # SOLV-728-TIP3-H2-HT - 2616 729 60 -0.834 -11.0918287217 -4.2599086586 -15.4424437914 # SOLV-729-TIP3-OH2-OT - 2617 729 18 0.417 -10.8736732402 -4.4763127142 -16.3579673152 # SOLV-729-TIP3-H1-HT - 2618 729 18 0.417 -11.4015557281 -5.1329839381 -15.1004222043 # SOLV-729-TIP3-H2-HT - 2619 730 60 -0.834 -9.5851129670 -4.2241656207 -19.6346447672 # SOLV-730-TIP3-OH2-OT - 2620 730 18 0.417 -10.4009102639 -3.6951005841 -19.5625039883 # SOLV-730-TIP3-H1-HT - 2621 730 18 0.417 -9.9488912507 -5.1273187003 -19.5003218517 # SOLV-730-TIP3-H2-HT - 2622 731 60 -0.834 -21.8003030497 11.7396040396 -20.3023282345 # SOLV-731-TIP3-OH2-OT - 2623 731 18 0.417 -22.6324221711 11.2804872929 -20.5684510277 # SOLV-731-TIP3-H1-HT - 2624 731 18 0.417 -22.0427902501 12.6700463887 -20.4434978025 # SOLV-731-TIP3-H2-HT - 2625 732 60 -0.834 -20.5762126733 -2.6183066508 -22.1278794583 # SOLV-732-TIP3-OH2-OT - 2626 732 18 0.417 -20.2813042035 -3.1789614950 -22.8700811165 # SOLV-732-TIP3-H1-HT - 2627 732 18 0.417 -19.7312524086 -2.4336571577 -21.6684148505 # SOLV-732-TIP3-H2-HT - 2628 733 60 -0.834 -15.4453837609 -2.3269252355 -20.1831942636 # SOLV-733-TIP3-OH2-OT - 2629 733 18 0.417 -15.0372722069 -2.9018287588 -19.5089416929 # SOLV-733-TIP3-H1-HT - 2630 733 18 0.417 -15.2892000704 -1.4624101505 -19.7436632303 # SOLV-733-TIP3-H2-HT - 2631 734 60 -0.834 -13.5800731217 12.7907572088 -21.7310634645 # SOLV-734-TIP3-OH2-OT - 2632 734 18 0.417 -12.6127023025 12.9610014225 -21.7636094575 # SOLV-734-TIP3-H1-HT - 2633 734 18 0.417 -13.5923265669 12.0770732609 -22.4133917478 # SOLV-734-TIP3-H2-HT - 2634 735 60 -0.834 -6.6733477901 12.2281191940 -18.8666185427 # SOLV-735-TIP3-OH2-OT - 2635 735 18 0.417 -6.8558916700 11.3354352745 -19.2460173677 # SOLV-735-TIP3-H1-HT - 2636 735 18 0.417 -6.8650056337 12.7950418937 -19.6422928967 # SOLV-735-TIP3-H2-HT - 2637 736 60 -0.834 -21.0493952799 -3.6731223552 -7.3369113275 # SOLV-736-TIP3-OH2-OT - 2638 736 18 0.417 -21.6307329242 -4.4187240783 -7.0538476844 # SOLV-736-TIP3-H1-HT - 2639 736 18 0.417 -20.2102087339 -3.9706344005 -6.9364605183 # SOLV-736-TIP3-H2-HT - 2640 737 60 -0.834 -18.9132909705 -4.5893660643 -5.6292912599 # SOLV-737-TIP3-OH2-OT - 2641 737 18 0.417 -18.1737785447 -5.0669849545 -6.0486500634 # SOLV-737-TIP3-H1-HT - 2642 737 18 0.417 -19.3894472374 -5.3310447237 -5.1953371446 # SOLV-737-TIP3-H2-HT - 2643 738 60 -0.834 -20.6101751708 12.5322382228 -22.7934680021 # SOLV-738-TIP3-OH2-OT - 2644 738 18 0.417 -21.0494500724 12.6447794268 -21.9404950044 # SOLV-738-TIP3-H1-HT - 2645 738 18 0.417 -20.6734952633 11.5708252148 -22.8846687983 # SOLV-738-TIP3-H2-HT - 2646 739 60 -0.834 -7.8123149422 10.8558319430 -6.8887431925 # SOLV-739-TIP3-OH2-OT - 2647 739 18 0.417 -8.4504190180 10.8114365281 -7.6316598747 # SOLV-739-TIP3-H1-HT - 2648 739 18 0.417 -7.8928455398 11.8021755552 -6.6499748725 # SOLV-739-TIP3-H2-HT - 2649 740 60 -0.834 7.0074567318 4.9028633178 -17.1236046049 # SOLV-740-TIP3-OH2-OT - 2650 740 18 0.417 6.8370428613 5.8636389339 -17.2333289970 # SOLV-740-TIP3-H1-HT - 2651 740 18 0.417 6.3125470272 4.5423475985 -17.7019568132 # SOLV-740-TIP3-H2-HT - 2652 741 60 -0.834 5.7257628576 4.1535550941 -13.2816432287 # SOLV-741-TIP3-OH2-OT - 2653 741 18 0.417 5.8906186767 3.7585043091 -12.3985851274 # SOLV-741-TIP3-H1-HT - 2654 741 18 0.417 5.3188379520 3.4003634804 -13.7399937821 # SOLV-741-TIP3-H2-HT - 2655 742 60 -0.834 -1.9301521111 3.7213896106 -11.8829175000 # SOLV-742-TIP3-OH2-OT - 2656 742 18 0.417 -1.8765094886 3.2627471446 -11.0368823531 # SOLV-742-TIP3-H1-HT - 2657 742 18 0.417 -0.9904370209 3.8593515494 -12.0992531016 # SOLV-742-TIP3-H2-HT - 2658 743 60 -0.834 9.5600958166 7.1482570619 -14.9715682303 # SOLV-743-TIP3-OH2-OT - 2659 743 18 0.417 9.1373633320 6.4252302918 -14.4782966101 # SOLV-743-TIP3-H1-HT - 2660 743 18 0.417 9.8000521291 7.7662323609 -14.2565509405 # SOLV-743-TIP3-H2-HT - 2661 744 60 -0.834 -0.7692687798 8.2099519779 -13.6252474869 # SOLV-744-TIP3-OH2-OT - 2662 744 18 0.417 -1.0207299223 7.3001210192 -13.8861679450 # SOLV-744-TIP3-H1-HT - 2663 744 18 0.417 0.1956518497 8.1056458020 -13.5105965410 # SOLV-744-TIP3-H2-HT - 2664 745 60 -0.834 -4.1767098786 1.5359123422 -18.3354096749 # SOLV-745-TIP3-OH2-OT - 2665 745 18 0.417 -4.5731121160 2.3653462818 -18.0068399012 # SOLV-745-TIP3-H1-HT - 2666 745 18 0.417 -4.8007199087 1.3316624498 -19.0513256730 # SOLV-745-TIP3-H2-HT - 2667 746 60 -0.834 -3.7555841388 3.8277531903 -15.6240609402 # SOLV-746-TIP3-OH2-OT - 2668 746 18 0.417 -3.4225647640 2.9334753526 -15.3832444946 # SOLV-746-TIP3-H1-HT - 2669 746 18 0.417 -2.9368481261 4.3213458050 -15.7618321983 # SOLV-746-TIP3-H2-HT - 2670 747 60 -0.834 6.7405819355 12.1822592057 -14.6794675446 # SOLV-747-TIP3-OH2-OT - 2671 747 18 0.417 7.1282594217 11.5042973653 -15.2638511234 # SOLV-747-TIP3-H1-HT - 2672 747 18 0.417 6.3615311940 11.6484486170 -13.9708676475 # SOLV-747-TIP3-H2-HT - 2673 748 60 -0.834 4.1138626683 6.5214671739 -12.9092274226 # SOLV-748-TIP3-OH2-OT - 2674 748 18 0.417 4.5738790329 5.7647467798 -13.3237018992 # SOLV-748-TIP3-H1-HT - 2675 748 18 0.417 4.8527568842 6.8300833360 -12.3416449779 # SOLV-748-TIP3-H2-HT - 2676 749 60 -0.834 12.9307557265 -1.9448723300 -12.1026015645 # SOLV-749-TIP3-OH2-OT - 2677 749 18 0.417 13.1227466274 -1.3066594587 -11.3859761422 # SOLV-749-TIP3-H1-HT - 2678 749 18 0.417 13.3985102817 -1.5390595967 -12.8512134341 # SOLV-749-TIP3-H2-HT - 2679 750 60 -0.834 7.2951920039 0.9004575039 -12.9092610974 # SOLV-750-TIP3-OH2-OT - 2680 750 18 0.417 7.5608456453 -0.0257549878 -12.7648908640 # SOLV-750-TIP3-H1-HT - 2681 750 18 0.417 7.1610479304 0.9096158822 -13.8760966313 # SOLV-750-TIP3-H2-HT - 2682 751 60 -0.834 0.7176702442 -1.0576333330 -15.4785638605 # SOLV-751-TIP3-OH2-OT - 2683 751 18 0.417 0.8011145254 -0.2129215309 -15.9674600838 # SOLV-751-TIP3-H1-HT - 2684 751 18 0.417 0.2283453259 -1.5941458381 -16.1345452127 # SOLV-751-TIP3-H2-HT - 2685 752 60 -0.834 8.4869170750 -0.8198908983 -17.2429705688 # SOLV-752-TIP3-OH2-OT - 2686 752 18 0.417 8.9728852681 -1.1495416140 -16.4500165642 # SOLV-752-TIP3-H1-HT - 2687 752 18 0.417 9.2155540322 -0.4235740776 -17.7556455377 # SOLV-752-TIP3-H2-HT - 2688 753 60 -0.834 -2.8674675190 1.3528772880 -14.8279233105 # SOLV-753-TIP3-OH2-OT - 2689 753 18 0.417 -2.2135002377 0.9083071230 -14.2550542478 # SOLV-753-TIP3-H1-HT - 2690 753 18 0.417 -2.6008656935 0.9976465736 -15.7021894661 # SOLV-753-TIP3-H2-HT - 2691 754 60 -0.834 2.0361721254 2.8219384796 -15.1516132906 # SOLV-754-TIP3-OH2-OT - 2692 754 18 0.417 2.9033536282 2.4232509487 -14.9192238884 # SOLV-754-TIP3-H1-HT - 2693 754 18 0.417 1.6732838791 2.1603384169 -15.7791056618 # SOLV-754-TIP3-H2-HT - 2694 755 60 -0.834 13.4009193682 -0.3770712471 -9.8396152808 # SOLV-755-TIP3-OH2-OT - 2695 755 18 0.417 12.6804081919 0.2302307877 -10.1196891426 # SOLV-755-TIP3-H1-HT - 2696 755 18 0.417 13.1867694424 -0.4539975840 -8.9003126219 # SOLV-755-TIP3-H2-HT - 2697 756 60 -0.834 -0.6037508332 -2.1292424665 -11.4672245682 # SOLV-756-TIP3-OH2-OT - 2698 756 18 0.417 -0.8763279115 -1.4424182166 -12.1082974568 # SOLV-756-TIP3-H1-HT - 2699 756 18 0.417 -1.3900583036 -2.2101434335 -10.9127966039 # SOLV-756-TIP3-H2-HT - 2700 757 60 -0.834 6.5058953194 7.4056064523 -18.0986761246 # SOLV-757-TIP3-OH2-OT - 2701 757 18 0.417 6.4353957846 7.5237587849 -19.0638477716 # SOLV-757-TIP3-H1-HT - 2702 757 18 0.417 6.0480859246 8.2140507362 -17.7790085881 # SOLV-757-TIP3-H2-HT - 2703 758 60 -0.834 2.0110132596 5.6197317191 -11.4234662621 # SOLV-758-TIP3-OH2-OT - 2704 758 18 0.417 1.5117732109 6.3963644621 -11.0934859166 # SOLV-758-TIP3-H1-HT - 2705 758 18 0.417 2.7624387381 6.0484963727 -11.8919516470 # SOLV-758-TIP3-H2-HT - 2706 759 60 -0.834 9.6895811870 -1.3936872859 -14.8624071068 # SOLV-759-TIP3-OH2-OT - 2707 759 18 0.417 9.0620412328 -1.6613163675 -14.1686499304 # SOLV-759-TIP3-H1-HT - 2708 759 18 0.417 10.2802418462 -0.7946475360 -14.3547091094 # SOLV-759-TIP3-H2-HT - 2709 760 60 -0.834 -1.0042524643 -0.2419365039 -13.4597997934 # SOLV-760-TIP3-OH2-OT - 2710 760 18 0.417 -0.4381278018 0.3418079306 -12.9002750965 # SOLV-760-TIP3-H1-HT - 2711 760 18 0.417 -0.3333325279 -0.5551332069 -14.1096261557 # SOLV-760-TIP3-H2-HT - 2712 761 60 -0.834 0.4434114797 7.7051234282 -10.2728591838 # SOLV-761-TIP3-OH2-OT - 2713 761 18 0.417 0.4716320819 8.6704505836 -10.4626313460 # SOLV-761-TIP3-H1-HT - 2714 761 18 0.417 -0.4886032407 7.6258123888 -9.9834655422 # SOLV-761-TIP3-H2-HT - 2715 762 60 -0.834 -3.8210046748 7.3716947692 -19.6598570709 # SOLV-762-TIP3-OH2-OT - 2716 762 18 0.417 -3.9463004116 7.8284672636 -20.5129648383 # SOLV-762-TIP3-H1-HT - 2717 762 18 0.417 -3.5227240520 8.1156986786 -19.0905914917 # SOLV-762-TIP3-H2-HT - 2718 763 60 -0.834 10.0103372903 9.1269000997 -12.9130129898 # SOLV-763-TIP3-OH2-OT - 2719 763 18 0.417 9.0389356938 9.1438445926 -12.7440861501 # SOLV-763-TIP3-H1-HT - 2720 763 18 0.417 10.1877448202 10.0689986206 -13.1059473417 # SOLV-763-TIP3-H2-HT - 2721 764 60 -0.834 10.3732126294 -2.9357266342 -11.3529333067 # SOLV-764-TIP3-OH2-OT - 2722 764 18 0.417 9.6954265167 -2.4355974208 -11.8305477871 # SOLV-764-TIP3-H1-HT - 2723 764 18 0.417 11.1992634341 -2.6404306921 -11.7920288443 # SOLV-764-TIP3-H2-HT - 2724 765 60 -0.834 3.0201789968 -5.0206482712 -14.0333015693 # SOLV-765-TIP3-OH2-OT - 2725 765 18 0.417 2.7074173432 -5.9450284214 -13.9896098413 # SOLV-765-TIP3-H1-HT - 2726 765 18 0.417 2.2406676423 -4.5519886674 -13.6631147787 # SOLV-765-TIP3-H2-HT - 2727 766 60 -0.834 8.0767495782 10.7088816752 -16.6952008004 # SOLV-766-TIP3-OH2-OT - 2728 766 18 0.417 8.5281168581 9.8557809957 -16.9000380691 # SOLV-766-TIP3-H1-HT - 2729 766 18 0.417 8.8690739967 11.2951471502 -16.6390639516 # SOLV-766-TIP3-H2-HT - 2730 767 60 -0.834 9.3793534647 8.4244287854 -17.4446948484 # SOLV-767-TIP3-OH2-OT - 2731 767 18 0.417 8.8886653876 7.7667145483 -17.9539124376 # SOLV-767-TIP3-H1-HT - 2732 767 18 0.417 9.5323879231 7.9421843875 -16.6025949326 # SOLV-767-TIP3-H2-HT - 2733 768 60 -0.834 11.1034554778 7.1154034610 -9.2922638792 # SOLV-768-TIP3-OH2-OT - 2734 768 18 0.417 11.0531098722 6.4640106996 -10.0208086546 # SOLV-768-TIP3-H1-HT - 2735 768 18 0.417 11.2321439834 7.9608841571 -9.7661409003 # SOLV-768-TIP3-H2-HT - 2736 769 60 -0.834 5.5304728243 4.0370041150 -19.2879717200 # SOLV-769-TIP3-OH2-OT - 2737 769 18 0.417 4.8813554505 4.7225465433 -19.5514920629 # SOLV-769-TIP3-H1-HT - 2738 769 18 0.417 6.1878572240 4.1093616631 -20.0019873232 # SOLV-769-TIP3-H2-HT - 2739 770 60 -0.834 5.4766310596 2.5768030306 -22.3781019478 # SOLV-770-TIP3-OH2-OT - 2740 770 18 0.417 6.2049881499 2.8123830303 -21.7765839041 # SOLV-770-TIP3-H1-HT - 2741 770 18 0.417 5.9448147214 2.3785255045 -23.1950510561 # SOLV-770-TIP3-H2-HT - 2742 771 60 -0.834 12.9011572977 3.5532016255 -11.0308604350 # SOLV-771-TIP3-OH2-OT - 2743 771 18 0.417 12.1475899401 4.1848519976 -11.0471566810 # SOLV-771-TIP3-H1-HT - 2744 771 18 0.417 13.4185426781 3.8795677890 -11.7968124822 # SOLV-771-TIP3-H2-HT - 2745 772 60 -0.834 9.1177889458 4.2476615231 -18.6689671257 # SOLV-772-TIP3-OH2-OT - 2746 772 18 0.417 8.4316417957 4.4964274814 -18.0030847680 # SOLV-772-TIP3-H1-HT - 2747 772 18 0.417 9.7359901313 3.7449004278 -18.0982101974 # SOLV-772-TIP3-H2-HT - 2748 773 60 -0.834 8.8640975894 2.1817509192 -9.4382899230 # SOLV-773-TIP3-OH2-OT - 2749 773 18 0.417 8.8807559500 2.7580985399 -8.6405257877 # SOLV-773-TIP3-H1-HT - 2750 773 18 0.417 8.1955489831 2.6405098224 -9.9692206901 # SOLV-773-TIP3-H2-HT - 2751 774 60 -0.834 0.6170371522 4.7823679321 -16.5295513362 # SOLV-774-TIP3-OH2-OT - 2752 774 18 0.417 0.3878464907 4.3934522144 -17.3996112931 # SOLV-774-TIP3-H1-HT - 2753 774 18 0.417 1.1802098645 4.0859031812 -16.1322609035 # SOLV-774-TIP3-H2-HT - 2754 775 60 -0.834 2.0446796982 8.2738765359 -13.8996118924 # SOLV-775-TIP3-OH2-OT - 2755 775 18 0.417 2.1809717620 8.2631253401 -14.8608655473 # SOLV-775-TIP3-H1-HT - 2756 775 18 0.417 2.7808839209 7.7100399585 -13.5814923957 # SOLV-775-TIP3-H2-HT - 2757 776 60 -0.834 0.6765875426 3.7569465963 -12.9115119089 # SOLV-776-TIP3-OH2-OT - 2758 776 18 0.417 1.2461423678 3.5004372113 -13.6731453457 # SOLV-776-TIP3-H1-HT - 2759 776 18 0.417 1.2546565096 4.4038816121 -12.4406225327 # SOLV-776-TIP3-H2-HT - 2760 777 60 -0.834 7.3989646659 9.1954325758 -12.2174095646 # SOLV-777-TIP3-OH2-OT - 2761 777 18 0.417 7.2259932712 9.9079333001 -11.5736957101 # SOLV-777-TIP3-H1-HT - 2762 777 18 0.417 6.9678915089 8.4213836358 -11.8039864238 # SOLV-777-TIP3-H2-HT - 2763 778 60 -0.834 2.2376816958 8.1133592767 -8.2567358503 # SOLV-778-TIP3-OH2-OT - 2764 778 18 0.417 1.6728348915 8.7699531085 -7.8374348292 # SOLV-778-TIP3-H1-HT - 2765 778 18 0.417 1.6962485998 7.8403179726 -9.0284659404 # SOLV-778-TIP3-H2-HT - 2766 779 60 -0.834 7.7691211809 3.5044585929 -20.9335530156 # SOLV-779-TIP3-OH2-OT - 2767 779 18 0.417 8.2914114587 3.8577857558 -20.1762305903 # SOLV-779-TIP3-H1-HT - 2768 779 18 0.417 8.2562045558 3.9112908229 -21.6894841620 # SOLV-779-TIP3-H2-HT - 2769 780 60 -0.834 -1.2378196195 4.1288561265 -8.9043899502 # SOLV-780-TIP3-OH2-OT - 2770 780 18 0.417 -1.1637423172 5.0552927824 -8.6433214321 # SOLV-780-TIP3-H1-HT - 2771 780 18 0.417 -2.1895192404 4.0590252420 -9.1071854736 # SOLV-780-TIP3-H2-HT - 2772 781 60 -0.834 5.5959223025 9.9068444618 -17.4083440920 # SOLV-781-TIP3-OH2-OT - 2773 781 18 0.417 6.4860408206 10.1785436924 -17.1035490974 # SOLV-781-TIP3-H1-HT - 2774 781 18 0.417 5.2350560709 10.7434397071 -17.7275450523 # SOLV-781-TIP3-H2-HT - 2775 782 60 -0.834 11.6203179255 -4.9578493785 -21.0125782285 # SOLV-782-TIP3-OH2-OT - 2776 782 18 0.417 10.7137753670 -4.7110563980 -20.7384372082 # SOLV-782-TIP3-H1-HT - 2777 782 18 0.417 11.9539195106 -4.1107309325 -21.3667365246 # SOLV-782-TIP3-H2-HT - 2778 783 60 -0.834 -0.2486663847 3.9438367042 -19.1000115833 # SOLV-783-TIP3-OH2-OT - 2779 783 18 0.417 -0.8033676432 4.6175624331 -19.5492184168 # SOLV-783-TIP3-H1-HT - 2780 783 18 0.417 -0.7885077919 3.1507651270 -19.1942550461 # SOLV-783-TIP3-H2-HT - 2781 784 60 -0.834 12.8246933962 9.6572835475 -22.7077022770 # SOLV-784-TIP3-OH2-OT - 2782 784 18 0.417 13.0809262492 10.5787942547 -22.5048085392 # SOLV-784-TIP3-H1-HT - 2783 784 18 0.417 13.6612216356 9.1804441961 -22.5491251436 # SOLV-784-TIP3-H2-HT - 2784 785 60 -0.834 -4.3408703719 6.5239586522 -10.1206540329 # SOLV-785-TIP3-OH2-OT - 2785 785 18 0.417 -4.9038535340 6.6713557911 -10.9118162465 # SOLV-785-TIP3-H1-HT - 2786 785 18 0.417 -4.2033017640 5.5610840033 -10.1456540164 # SOLV-785-TIP3-H2-HT - 2787 786 60 -0.834 -4.4952325093 9.1924661981 -13.4311874495 # SOLV-786-TIP3-OH2-OT - 2788 786 18 0.417 -3.5544492770 9.0720884293 -13.2417228297 # SOLV-786-TIP3-H1-HT - 2789 786 18 0.417 -4.7344636712 9.8911322475 -12.7988791040 # SOLV-786-TIP3-H2-HT - 2790 787 60 -0.834 13.7300491391 9.8945054704 -7.2657124919 # SOLV-787-TIP3-OH2-OT - 2791 787 18 0.417 13.5614532998 8.9310942955 -7.3273952097 # SOLV-787-TIP3-H1-HT - 2792 787 18 0.417 12.8202456183 10.1967105001 -7.0371013750 # SOLV-787-TIP3-H2-HT - 2793 788 60 -0.834 4.5735719629 9.3386139750 -8.8226229354 # SOLV-788-TIP3-OH2-OT - 2794 788 18 0.417 4.5090998386 10.1285189013 -8.2426000938 # SOLV-788-TIP3-H1-HT - 2795 788 18 0.417 3.7386222290 8.8731481819 -8.5981942854 # SOLV-788-TIP3-H2-HT - 2796 789 60 -0.834 5.3169181053 12.7309840590 -18.9455183612 # SOLV-789-TIP3-OH2-OT - 2797 789 18 0.417 5.1041612401 12.9105680528 -19.8773294762 # SOLV-789-TIP3-H1-HT - 2798 789 18 0.417 5.0995106816 13.5867376534 -18.5221755379 # SOLV-789-TIP3-H2-HT - 2799 790 60 -0.834 -1.3184422217 11.7665765730 -16.9511959019 # SOLV-790-TIP3-OH2-OT - 2800 790 18 0.417 -1.1465151473 11.4330500289 -16.0420538771 # SOLV-790-TIP3-H1-HT - 2801 790 18 0.417 -1.8150121112 11.0298220252 -17.3445074803 # SOLV-790-TIP3-H2-HT - 2802 791 60 -0.834 7.9015591207 12.3352367206 -21.9026936905 # SOLV-791-TIP3-OH2-OT - 2803 791 18 0.417 8.5134270365 11.7614457710 -22.4151705093 # SOLV-791-TIP3-H1-HT - 2804 791 18 0.417 8.1779840662 12.1466602103 -20.9871774777 # SOLV-791-TIP3-H2-HT - 2805 792 60 -0.834 8.0033087651 12.2449966148 -19.1256362901 # SOLV-792-TIP3-OH2-OT - 2806 792 18 0.417 7.0376113255 12.3211521640 -18.9786061774 # SOLV-792-TIP3-H1-HT - 2807 792 18 0.417 8.2627883144 11.7000620222 -18.3615953021 # SOLV-792-TIP3-H2-HT - 2808 793 60 -0.834 -2.0928658577 7.7723065154 -9.1452465032 # SOLV-793-TIP3-OH2-OT - 2809 793 18 0.417 -2.1046582840 7.3261781464 -8.2781341755 # SOLV-793-TIP3-H1-HT - 2810 793 18 0.417 -2.9221531977 7.4280019978 -9.5436736264 # SOLV-793-TIP3-H2-HT - 2811 794 60 -0.834 0.5641231642 -3.9855811925 -13.1040644413 # SOLV-794-TIP3-OH2-OT - 2812 794 18 0.417 -0.2317330726 -4.0220669725 -13.6748358862 # SOLV-794-TIP3-H1-HT - 2813 794 18 0.417 0.3004481449 -3.2562835513 -12.5055419461 # SOLV-794-TIP3-H2-HT - 2814 795 60 -0.834 5.1730228838 -4.1614080117 -9.7104424961 # SOLV-795-TIP3-OH2-OT - 2815 795 18 0.417 5.2328654913 -4.4060116036 -8.7688436764 # SOLV-795-TIP3-H1-HT - 2816 795 18 0.417 4.1958320460 -4.2013816031 -9.7825016599 # SOLV-795-TIP3-H2-HT - 2817 796 60 -0.834 8.4210392727 -0.4678575144 -8.9474862704 # SOLV-796-TIP3-OH2-OT - 2818 796 18 0.417 7.7498351573 -0.4511513949 -8.2324459276 # SOLV-796-TIP3-H1-HT - 2819 796 18 0.417 8.5561710792 0.4896940007 -9.1175386413 # SOLV-796-TIP3-H2-HT - 2820 797 60 -0.834 9.3069625396 4.2471942859 -23.0777010566 # SOLV-797-TIP3-OH2-OT - 2821 797 18 0.417 9.3587249994 3.6932335221 -23.8763061665 # SOLV-797-TIP3-H1-HT - 2822 797 18 0.417 10.1986193317 4.6368510403 -23.0606501427 # SOLV-797-TIP3-H2-HT - 2823 798 60 -0.834 5.1783289366 -1.5135218739 -22.4832195699 # SOLV-798-TIP3-OH2-OT - 2824 798 18 0.417 4.5105237484 -1.7511671139 -21.8196436237 # SOLV-798-TIP3-H1-HT - 2825 798 18 0.417 4.8139639148 -1.9340371774 -23.2843258695 # SOLV-798-TIP3-H2-HT - 2826 799 60 -0.834 0.6078468893 1.2013052628 -11.8375132101 # SOLV-799-TIP3-OH2-OT - 2827 799 18 0.417 0.5953529138 1.3590635835 -10.8588174039 # SOLV-799-TIP3-H1-HT - 2828 799 18 0.417 0.5693279260 2.1211275428 -12.1651192564 # SOLV-799-TIP3-H2-HT - 2829 800 60 -0.834 0.6690991535 1.2282572859 -16.9516727582 # SOLV-800-TIP3-OH2-OT - 2830 800 18 0.417 -0.2976580277 1.0934494383 -17.0587516517 # SOLV-800-TIP3-H1-HT - 2831 800 18 0.417 0.9712163665 0.9509783148 -17.8463099264 # SOLV-800-TIP3-H2-HT - 2832 801 60 -0.834 6.0960209165 1.5402688295 -18.2067836063 # SOLV-801-TIP3-OH2-OT - 2833 801 18 0.417 5.8706695432 2.4235996211 -18.5737204042 # SOLV-801-TIP3-H1-HT - 2834 801 18 0.417 6.7986608888 1.2457682066 -18.8205413775 # SOLV-801-TIP3-H2-HT - 2835 802 60 -0.834 5.2243622971 1.9067407085 -7.0766058366 # SOLV-802-TIP3-OH2-OT - 2836 802 18 0.417 4.8972862013 1.1223787610 -6.5973773576 # SOLV-802-TIP3-H1-HT - 2837 802 18 0.417 6.0527989045 2.1132841754 -6.6184432290 # SOLV-802-TIP3-H2-HT - 2838 803 60 -0.834 7.0182531786 0.9751290947 -15.6312928550 # SOLV-803-TIP3-OH2-OT - 2839 803 18 0.417 6.6141671877 1.4617614194 -16.3801295609 # SOLV-803-TIP3-H1-HT - 2840 803 18 0.417 7.4461239391 0.2587721689 -16.1444136968 # SOLV-803-TIP3-H2-HT - 2841 804 60 -0.834 2.1427588312 -1.8228918476 -23.4989664026 # SOLV-804-TIP3-OH2-OT - 2842 804 18 0.417 1.5839721612 -1.6940789760 -22.7144775475 # SOLV-804-TIP3-H1-HT - 2843 804 18 0.417 1.5616956623 -1.4963793335 -24.2148166038 # SOLV-804-TIP3-H2-HT - 2844 805 60 -0.834 -5.0134657986 -1.7709153149 -16.2949602453 # SOLV-805-TIP3-OH2-OT - 2845 805 18 0.417 -4.4494764606 -1.6498134697 -15.5043651776 # SOLV-805-TIP3-H1-HT - 2846 805 18 0.417 -4.3732399535 -1.9255705175 -17.0009524245 # SOLV-805-TIP3-H2-HT - 2847 806 60 -0.834 -4.3122196798 -0.7597325272 -20.9823540000 # SOLV-806-TIP3-OH2-OT - 2848 806 18 0.417 -3.5475950126 -0.3329817708 -21.4264762105 # SOLV-806-TIP3-H1-HT - 2849 806 18 0.417 -4.8472676963 0.0297884459 -20.7690182061 # SOLV-806-TIP3-H2-HT - 2850 807 60 -0.834 6.1797352807 2.6005324737 -11.1073676269 # SOLV-807-TIP3-OH2-OT - 2851 807 18 0.417 6.6567109915 2.0019589156 -11.7269242987 # SOLV-807-TIP3-H1-HT - 2852 807 18 0.417 5.6691112758 1.9447583778 -10.5930924503 # SOLV-807-TIP3-H2-HT - 2853 808 60 -0.834 3.5627916107 -1.4063087588 -16.1265731493 # SOLV-808-TIP3-OH2-OT - 2854 808 18 0.417 2.6835859438 -1.3671645378 -15.7053396022 # SOLV-808-TIP3-H1-HT - 2855 808 18 0.417 4.1063158190 -1.8158191652 -15.4218555637 # SOLV-808-TIP3-H2-HT - 2856 809 60 -0.834 -1.9116731578 0.3923081503 -17.2555688831 # SOLV-809-TIP3-OH2-OT - 2857 809 18 0.417 -2.7123077184 0.6598429680 -17.7648009498 # SOLV-809-TIP3-H1-HT - 2858 809 18 0.417 -1.7195774273 -0.5033788666 -17.5958893380 # SOLV-809-TIP3-H2-HT - 2859 810 60 -0.834 1.3541308806 0.2973644406 -19.3917001125 # SOLV-810-TIP3-OH2-OT - 2860 810 18 0.417 2.3294928239 0.3133496369 -19.2898311543 # SOLV-810-TIP3-H1-HT - 2861 810 18 0.417 1.2049048956 0.8200133343 -20.2131151782 # SOLV-810-TIP3-H2-HT - 2862 811 60 -0.834 7.6937742924 -1.8754546956 -12.9141224398 # SOLV-811-TIP3-OH2-OT - 2863 811 18 0.417 7.2669377208 -1.8980224757 -12.0238806510 # SOLV-811-TIP3-H1-HT - 2864 811 18 0.417 6.9736366535 -2.2335349552 -13.4580177486 # SOLV-811-TIP3-H2-HT - 2865 812 60 -0.834 0.6584053147 1.4187600809 -21.7518794101 # SOLV-812-TIP3-OH2-OT - 2866 812 18 0.417 -0.0787763582 1.3636825196 -22.3717297834 # SOLV-812-TIP3-H1-HT - 2867 812 18 0.417 1.3669484265 1.8406978983 -22.2820206966 # SOLV-812-TIP3-H2-HT - 2868 813 60 -0.834 10.6773974809 13.4977798187 -6.5793304356 # SOLV-813-TIP3-OH2-OT - 2869 813 18 0.417 10.9751769273 13.8967545908 -7.4142604648 # SOLV-813-TIP3-H1-HT - 2870 813 18 0.417 11.4684554084 13.6970615988 -6.0192757249 # SOLV-813-TIP3-H2-HT - 2871 814 60 -0.834 -1.5753075876 6.3315639327 -6.7759609261 # SOLV-814-TIP3-OH2-OT - 2872 814 18 0.417 -0.8380433968 5.7555458266 -6.5283591677 # SOLV-814-TIP3-H1-HT - 2873 814 18 0.417 -2.2565816490 6.0968484889 -6.1128986987 # SOLV-814-TIP3-H2-HT - 2874 815 60 -0.834 4.3870842896 1.6119049810 -14.1782227092 # SOLV-815-TIP3-OH2-OT - 2875 815 18 0.417 5.1503394696 1.1798341182 -14.5935652742 # SOLV-815-TIP3-H1-HT - 2876 815 18 0.417 4.1503057131 0.9821636259 -13.4717441927 # SOLV-815-TIP3-H2-HT - 2877 816 60 -0.834 -0.8016015448 -2.2646055156 -17.5601709286 # SOLV-816-TIP3-OH2-OT - 2878 816 18 0.417 -1.3626747150 -3.0416912313 -17.3334551848 # SOLV-816-TIP3-H1-HT - 2879 816 18 0.417 -0.3057115247 -2.6159024710 -18.3095294004 # SOLV-816-TIP3-H2-HT - 2880 817 60 -0.834 3.2348861614 0.1399106280 -11.8086297012 # SOLV-817-TIP3-OH2-OT - 2881 817 18 0.417 2.4058111200 0.6408194400 -11.7183868399 # SOLV-817-TIP3-H1-HT - 2882 817 18 0.417 3.7622967334 0.4316549403 -11.0328391417 # SOLV-817-TIP3-H2-HT - 2883 818 60 -0.834 3.6857997343 6.0140646994 -20.0203550861 # SOLV-818-TIP3-OH2-OT - 2884 818 18 0.417 2.9291799048 5.5938833332 -20.4811448774 # SOLV-818-TIP3-H1-HT - 2885 818 18 0.417 3.2705777065 6.2230073267 -19.1501094297 # SOLV-818-TIP3-H2-HT - 2886 819 60 -0.834 10.8758009450 5.3964373818 -11.5324370302 # SOLV-819-TIP3-OH2-OT - 2887 819 18 0.417 11.4168570596 5.9935992393 -12.0857623509 # SOLV-819-TIP3-H1-HT - 2888 819 18 0.417 10.0771949866 5.2628895409 -12.0844541329 # SOLV-819-TIP3-H2-HT - 2889 820 60 -0.834 7.8730990911 -1.2940762818 -21.6735967694 # SOLV-820-TIP3-OH2-OT - 2890 820 18 0.417 6.9713662929 -1.3307624546 -22.0576944868 # SOLV-820-TIP3-H1-HT - 2891 820 18 0.417 7.8846358546 -0.4152991047 -21.2471345064 # SOLV-820-TIP3-H2-HT - 2892 821 60 -0.834 5.1012212934 6.3224421140 -8.8588937758 # SOLV-821-TIP3-OH2-OT - 2893 821 18 0.417 5.5530678571 5.9902043565 -8.0724196487 # SOLV-821-TIP3-H1-HT - 2894 821 18 0.417 4.9956056347 7.2645432203 -8.6614989209 # SOLV-821-TIP3-H2-HT - 2895 822 60 -0.834 8.1472137634 0.9019813987 -20.0206151499 # SOLV-822-TIP3-OH2-OT - 2896 822 18 0.417 9.0453472823 0.7976481097 -19.6521101915 # SOLV-822-TIP3-H1-HT - 2897 822 18 0.417 8.1596437893 1.8138485856 -20.3744555139 # SOLV-822-TIP3-H2-HT - 2898 823 60 -0.834 -0.9796595543 5.5514289523 -14.4419451050 # SOLV-823-TIP3-OH2-OT - 2899 823 18 0.417 -0.4245873063 5.4184700770 -15.2398474425 # SOLV-823-TIP3-H1-HT - 2900 823 18 0.417 -0.5851919679 4.9031442338 -13.8378671045 # SOLV-823-TIP3-H2-HT - 2901 824 60 -0.834 5.7956435853 7.5720069495 -20.7903588285 # SOLV-824-TIP3-OH2-OT - 2902 824 18 0.417 5.4104823152 8.4704642161 -20.6638437193 # SOLV-824-TIP3-H1-HT - 2903 824 18 0.417 5.0399250841 7.0000737123 -20.5383513974 # SOLV-824-TIP3-H2-HT - 2904 825 60 -0.834 -4.0230191229 3.7225877076 -9.5028830280 # SOLV-825-TIP3-OH2-OT - 2905 825 18 0.417 -4.1466884295 2.9227899515 -8.9760845217 # SOLV-825-TIP3-H1-HT - 2906 825 18 0.417 -4.7654801503 3.6320977826 -10.1393570883 # SOLV-825-TIP3-H2-HT - 2907 826 60 -0.834 3.0219806190 3.6827472161 -6.9471965249 # SOLV-826-TIP3-OH2-OT - 2908 826 18 0.417 2.9038920651 3.4648134403 -7.8821880905 # SOLV-826-TIP3-H1-HT - 2909 826 18 0.417 3.8733314859 3.2401807204 -6.7734291018 # SOLV-826-TIP3-H2-HT - 2910 827 60 -0.834 7.2855718096 8.9025775772 -8.8856561567 # SOLV-827-TIP3-OH2-OT - 2911 827 18 0.417 6.3334155011 9.0997514495 -8.9823080247 # SOLV-827-TIP3-H1-HT - 2912 827 18 0.417 7.4142137980 9.1376832101 -7.9373358757 # SOLV-827-TIP3-H2-HT - 2913 828 60 -0.834 12.8632125567 1.3717777386 -20.4329331113 # SOLV-828-TIP3-OH2-OT - 2914 828 18 0.417 12.3402247427 1.2099088924 -21.2528578068 # SOLV-828-TIP3-H1-HT - 2915 828 18 0.417 13.0862842738 2.3136346385 -20.6115178393 # SOLV-828-TIP3-H2-HT - 2916 829 60 -0.834 13.3131455591 7.1193177668 -7.6488487912 # SOLV-829-TIP3-OH2-OT - 2917 829 18 0.417 12.3754469595 7.1011537407 -7.9428074306 # SOLV-829-TIP3-H1-HT - 2918 829 18 0.417 13.7437337082 6.8474268267 -8.4856838488 # SOLV-829-TIP3-H2-HT - 2919 830 60 -0.834 11.6052068485 9.8308179193 -20.0208072194 # SOLV-830-TIP3-OH2-OT - 2920 830 18 0.417 10.9835124559 9.1930370245 -19.6395424873 # SOLV-830-TIP3-H1-HT - 2921 830 18 0.417 11.6950449076 9.5272420193 -20.9381594217 # SOLV-830-TIP3-H2-HT - 2922 831 60 -0.834 8.7043967752 4.8113488368 -13.3201301772 # SOLV-831-TIP3-OH2-OT - 2923 831 18 0.417 7.7375876794 4.7049917180 -13.3824749266 # SOLV-831-TIP3-H1-HT - 2924 831 18 0.417 9.0120024624 3.9963935846 -13.7625558612 # SOLV-831-TIP3-H2-HT - 2925 832 60 -0.834 1.4096389889 9.0508829758 -16.8205652152 # SOLV-832-TIP3-OH2-OT - 2926 832 18 0.417 1.6602528833 9.9397582912 -17.1369536440 # SOLV-832-TIP3-H1-HT - 2927 832 18 0.417 0.4491535614 9.0980979923 -16.8672186738 # SOLV-832-TIP3-H2-HT - 2928 833 60 -0.834 -2.7931865225 3.5637741732 -21.9664946443 # SOLV-833-TIP3-OH2-OT - 2929 833 18 0.417 -2.3861788445 4.3259913240 -21.5081100054 # SOLV-833-TIP3-H1-HT - 2930 833 18 0.417 -3.7440259144 3.7239469751 -21.7952465984 # SOLV-833-TIP3-H2-HT - 2931 834 60 -0.834 2.2875918252 6.6295018857 -17.7783639557 # SOLV-834-TIP3-OH2-OT - 2932 834 18 0.417 2.1026907625 7.5128091148 -17.3989477292 # SOLV-834-TIP3-H1-HT - 2933 834 18 0.417 1.7212646665 6.0607324786 -17.2217985526 # SOLV-834-TIP3-H2-HT - 2934 835 60 -0.834 3.2602305491 10.7614441606 -11.0367245582 # SOLV-835-TIP3-OH2-OT - 2935 835 18 0.417 3.8505098309 11.4928344159 -11.3252308870 # SOLV-835-TIP3-H1-HT - 2936 835 18 0.417 3.8573790662 10.2718041479 -10.4426687744 # SOLV-835-TIP3-H2-HT - 2937 836 60 -0.834 1.2892197162 11.7923255432 -17.8473186683 # SOLV-836-TIP3-OH2-OT - 2938 836 18 0.417 0.3520287233 11.9205358793 -17.5948266462 # SOLV-836-TIP3-H1-HT - 2939 836 18 0.417 1.6963124235 12.6049309054 -17.4682424195 # SOLV-836-TIP3-H2-HT - 2940 837 60 -0.834 6.3209530581 6.7810349434 -11.2463468736 # SOLV-837-TIP3-OH2-OT - 2941 837 18 0.417 5.8917699650 6.5759984444 -10.3864352326 # SOLV-837-TIP3-H1-HT - 2942 837 18 0.417 7.1309036484 6.2593961284 -11.1605330467 # SOLV-837-TIP3-H2-HT - 2943 838 60 -0.834 9.2205799008 7.8517938527 -22.4408788284 # SOLV-838-TIP3-OH2-OT - 2944 838 18 0.417 9.3961547288 7.4310774171 -21.5721825352 # SOLV-838-TIP3-H1-HT - 2945 838 18 0.417 8.2905243350 7.5904477668 -22.6089596474 # SOLV-838-TIP3-H2-HT - 2946 839 60 -0.834 9.3769123341 11.2206419916 -9.1233083713 # SOLV-839-TIP3-OH2-OT - 2947 839 18 0.417 8.5255598523 10.8971848864 -9.4770337679 # SOLV-839-TIP3-H1-HT - 2948 839 18 0.417 9.5032572080 12.0391578711 -9.6473857254 # SOLV-839-TIP3-H2-HT - 2949 840 60 -0.834 13.5592503352 12.2742796284 -22.0799869930 # SOLV-840-TIP3-OH2-OT - 2950 840 18 0.417 14.1282669673 13.0440494179 -21.8858391387 # SOLV-840-TIP3-H1-HT - 2951 840 18 0.417 12.6875697213 12.6671318845 -21.8579236352 # SOLV-840-TIP3-H2-HT - 2952 841 60 -0.834 10.0367907981 6.4722129567 -20.1046520500 # SOLV-841-TIP3-OH2-OT - 2953 841 18 0.417 9.6415896784 5.7461856461 -19.5844776409 # SOLV-841-TIP3-H1-HT - 2954 841 18 0.417 10.9830519693 6.3237224395 -19.9169128210 # SOLV-841-TIP3-H2-HT - 2955 842 60 -0.834 -2.8156113459 10.4831047137 -11.2580837176 # SOLV-842-TIP3-OH2-OT - 2956 842 18 0.417 -2.4428040310 9.7112925227 -10.8076191321 # SOLV-842-TIP3-H1-HT - 2957 842 18 0.417 -2.7103444520 11.1780787415 -10.5899062303 # SOLV-842-TIP3-H2-HT - 2958 843 60 -0.834 3.6080599545 8.6312745360 -23.2218584034 # SOLV-843-TIP3-OH2-OT - 2959 843 18 0.417 2.8339643986 8.5039252624 -23.7829717867 # SOLV-843-TIP3-H1-HT - 2960 843 18 0.417 3.2027010687 8.5181740333 -22.3433235829 # SOLV-843-TIP3-H2-HT - 2961 844 60 -0.834 1.7304466260 8.5323211317 -21.0626764992 # SOLV-844-TIP3-OH2-OT - 2962 844 18 0.417 2.1673345477 8.0983093321 -20.3163970971 # SOLV-844-TIP3-H1-HT - 2963 844 18 0.417 1.8446391774 9.4805212135 -20.8348860748 # SOLV-844-TIP3-H2-HT - 2964 845 60 -0.834 -1.8285069826 5.7362219518 -20.5597212478 # SOLV-845-TIP3-OH2-OT - 2965 845 18 0.417 -2.5782395768 6.1645231481 -20.0951043316 # SOLV-845-TIP3-H1-HT - 2966 845 18 0.417 -1.4298596859 6.5201436559 -20.9917113189 # SOLV-845-TIP3-H2-HT - 2967 846 60 -0.834 6.4880015671 -1.7958387277 -10.4711905173 # SOLV-846-TIP3-OH2-OT - 2968 846 18 0.417 7.1585733878 -1.5543092545 -9.8010748269 # SOLV-846-TIP3-H1-HT - 2969 846 18 0.417 6.0794071484 -2.6018586466 -10.0939744604 # SOLV-846-TIP3-H2-HT - 2970 847 60 -0.834 7.1182883019 -2.4187240093 -19.1058313825 # SOLV-847-TIP3-OH2-OT - 2971 847 18 0.417 7.2930735652 -1.9715344813 -19.9571741089 # SOLV-847-TIP3-H1-HT - 2972 847 18 0.417 7.5671814122 -1.8176201518 -18.4714305608 # SOLV-847-TIP3-H2-HT - 2973 848 60 -0.834 4.7050845116 10.0486504506 -20.5486333441 # SOLV-848-TIP3-OH2-OT - 2974 848 18 0.417 3.8111382020 10.4276334951 -20.4425716101 # SOLV-848-TIP3-H1-HT - 2975 848 18 0.417 5.2408619910 10.8500481699 -20.5928504387 # SOLV-848-TIP3-H2-HT - 2976 849 60 -0.834 3.9529755585 -0.1629117915 -18.5789293251 # SOLV-849-TIP3-OH2-OT - 2977 849 18 0.417 4.7161552380 0.4406788063 -18.4403626541 # SOLV-849-TIP3-H1-HT - 2978 849 18 0.417 3.8194453015 -0.4979134048 -17.6650680918 # SOLV-849-TIP3-H2-HT - 2979 850 60 -0.834 4.8699889273 0.7076457701 -9.6388438870 # SOLV-850-TIP3-OH2-OT - 2980 850 18 0.417 4.9858812289 1.0908859663 -8.7440183236 # SOLV-850-TIP3-H1-HT - 2981 850 18 0.417 5.3712672163 -0.1245194510 -9.5719180412 # SOLV-850-TIP3-H2-HT - 2982 851 60 -0.834 4.7970251748 -3.4379445648 -17.9785592314 # SOLV-851-TIP3-OH2-OT - 2983 851 18 0.417 4.6691282097 -2.8026599513 -17.2493967770 # SOLV-851-TIP3-H1-HT - 2984 851 18 0.417 5.6627199184 -3.1265136295 -18.3345254871 # SOLV-851-TIP3-H2-HT - 2985 852 60 -0.834 2.2008050362 11.1493097073 -20.3675133427 # SOLV-852-TIP3-OH2-OT - 2986 852 18 0.417 2.1687883481 11.9931614683 -20.8638340616 # SOLV-852-TIP3-H1-HT - 2987 852 18 0.417 1.9006513254 11.4326298305 -19.4738120882 # SOLV-852-TIP3-H2-HT - 2988 853 60 -0.834 0.7570365995 -1.9471003627 -20.9521154005 # SOLV-853-TIP3-OH2-OT - 2989 853 18 0.417 0.6641980259 -1.1389122831 -20.4108532653 # SOLV-853-TIP3-H1-HT - 2990 853 18 0.417 1.6736858756 -2.1941490218 -20.7107685633 # SOLV-853-TIP3-H2-HT - 2991 854 60 -0.834 10.7181757499 -1.8704494331 -8.5916229062 # SOLV-854-TIP3-OH2-OT - 2992 854 18 0.417 9.9371178614 -1.2775102407 -8.5372984889 # SOLV-854-TIP3-H1-HT - 2993 854 18 0.417 10.6941965059 -2.0846063338 -9.5354378682 # SOLV-854-TIP3-H2-HT - 2994 855 60 -0.834 9.4518093341 2.3467657858 -14.6193521215 # SOLV-855-TIP3-OH2-OT - 2995 855 18 0.417 8.5823336824 1.9391804730 -14.7659712455 # SOLV-855-TIP3-H1-HT - 2996 855 18 0.417 9.8913589978 1.6827231135 -14.0461909318 # SOLV-855-TIP3-H2-HT - 2997 856 60 -0.834 -0.8663056242 7.8748334190 -22.0973959515 # SOLV-856-TIP3-OH2-OT - 2998 856 18 0.417 -0.1022679136 8.3396316664 -21.7000820523 # SOLV-856-TIP3-H1-HT - 2999 856 18 0.417 -0.3872840178 7.3151792302 -22.7365238062 # SOLV-856-TIP3-H2-HT - 3000 857 60 -0.834 -2.7208405353 0.9012333938 -22.5697997628 # SOLV-857-TIP3-OH2-OT - 3001 857 18 0.417 -2.6388107161 1.8395234233 -22.2832489813 # SOLV-857-TIP3-H1-HT - 3002 857 18 0.417 -3.2114059609 1.0208798113 -23.3988231508 # SOLV-857-TIP3-H2-HT - 3003 858 60 -0.834 10.7314600146 11.8663337457 -12.9544335085 # SOLV-858-TIP3-OH2-OT - 3004 858 18 0.417 10.5822007378 12.5608333306 -13.6336096853 # SOLV-858-TIP3-H1-HT - 3005 858 18 0.417 11.7017425770 11.9555611964 -12.8251149872 # SOLV-858-TIP3-H2-HT - 3006 859 60 -0.834 -1.9432961976 -4.1883624615 -14.2469642703 # SOLV-859-TIP3-OH2-OT - 3007 859 18 0.417 -2.0391514969 -4.2673044308 -15.2208348196 # SOLV-859-TIP3-H1-HT - 3008 859 18 0.417 -2.3338174121 -5.0319470044 -13.9428109406 # SOLV-859-TIP3-H2-HT - 3009 860 60 -0.834 -3.1336373249 9.6968698042 -18.2566386081 # SOLV-860-TIP3-OH2-OT - 3010 860 18 0.417 -3.7520026920 9.9359234709 -17.5516661567 # SOLV-860-TIP3-H1-HT - 3011 860 18 0.417 -3.2956414794 10.3989283135 -18.9336276744 # SOLV-860-TIP3-H2-HT - 3012 861 60 -0.834 -3.6859106492 12.4230283003 -6.5354581720 # SOLV-861-TIP3-OH2-OT - 3013 861 18 0.417 -3.4790748426 12.0225985061 -5.6837953254 # SOLV-861-TIP3-H1-HT - 3014 861 18 0.417 -4.1934286543 11.6977126924 -6.9600681463 # SOLV-861-TIP3-H2-HT - 3015 862 60 -0.834 5.5112043747 10.6604311410 -23.5918989780 # SOLV-862-TIP3-OH2-OT - 3016 862 18 0.417 4.8133892486 9.9757956201 -23.4854792766 # SOLV-862-TIP3-H1-HT - 3017 862 18 0.417 6.3038474351 10.1077923253 -23.5522024603 # SOLV-862-TIP3-H2-HT - 3018 863 60 -0.834 7.4016905613 9.4276672109 -6.2386696107 # SOLV-863-TIP3-OH2-OT - 3019 863 18 0.417 7.0592242567 8.6956021913 -5.6803127586 # SOLV-863-TIP3-H1-HT - 3020 863 18 0.417 8.1131931742 9.7818368311 -5.6676222777 # SOLV-863-TIP3-H2-HT - 3021 864 60 -0.834 9.5329267825 10.4597222330 -23.0845091111 # SOLV-864-TIP3-OH2-OT - 3022 864 18 0.417 9.3364097995 9.5416611724 -22.8015412769 # SOLV-864-TIP3-H1-HT - 3023 864 18 0.417 10.4588508558 10.3751878639 -23.3320186342 # SOLV-864-TIP3-H2-HT - 3024 865 60 -0.834 0.7883983740 5.9939872501 -23.4178420153 # SOLV-865-TIP3-OH2-OT - 3025 865 18 0.417 1.0335454061 5.7766616932 -22.5003803757 # SOLV-865-TIP3-H1-HT - 3026 865 18 0.417 1.2147877272 5.2525485167 -23.8855806497 # SOLV-865-TIP3-H2-HT - 3027 866 60 -0.834 2.3517663849 6.2869822276 -6.1232568868 # SOLV-866-TIP3-OH2-OT - 3028 866 18 0.417 2.5441548502 6.7346132990 -6.9659318625 # SOLV-866-TIP3-H1-HT - 3029 866 18 0.417 2.6888896931 5.3820203571 -6.2956826005 # SOLV-866-TIP3-H2-HT - 3030 867 60 -0.834 6.7044076386 7.3634303093 -23.4912357631 # SOLV-867-TIP3-OH2-OT - 3031 867 18 0.417 6.1519287364 7.4533240348 -22.6860042368 # SOLV-867-TIP3-H1-HT - 3032 867 18 0.417 6.0750119978 7.0374867024 -24.1386055404 # SOLV-867-TIP3-H2-HT - 3033 868 60 -0.834 8.4607826257 6.4231127876 -8.8738418664 # SOLV-868-TIP3-OH2-OT - 3034 868 18 0.417 9.4066075769 6.6763147982 -8.8593095242 # SOLV-868-TIP3-H1-HT - 3035 868 18 0.417 8.0368618794 7.3061661877 -8.9180211736 # SOLV-868-TIP3-H2-HT - 3036 869 60 -0.834 1.5688719641 4.6764515363 -21.1435382311 # SOLV-869-TIP3-OH2-OT - 3037 869 18 0.417 1.0740631346 4.2637163611 -20.4075142218 # SOLV-869-TIP3-H1-HT - 3038 869 18 0.417 1.9424468454 3.8990745741 -21.6123821794 # SOLV-869-TIP3-H2-HT - 3039 870 60 -0.834 0.7140782200 2.0793405596 -9.3227478265 # SOLV-870-TIP3-OH2-OT - 3040 870 18 0.417 0.0906652556 2.7674055082 -9.0243915579 # SOLV-870-TIP3-H1-HT - 3041 870 18 0.417 1.5105217186 2.6164105332 -9.5528851964 # SOLV-870-TIP3-H2-HT - 3042 871 60 -0.834 2.7533081023 2.8199645224 -22.8345331708 # SOLV-871-TIP3-OH2-OT - 3043 871 18 0.417 2.7892331226 2.7714977500 -23.8077980097 # SOLV-871-TIP3-H1-HT - 3044 871 18 0.417 3.7110196236 2.7219400757 -22.6152917912 # SOLV-871-TIP3-H2-HT - 3045 872 60 -0.834 6.5785142392 4.9482842871 -5.1915067240 # SOLV-872-TIP3-OH2-OT - 3046 872 18 0.417 7.2064974224 4.5196440577 -5.7849689212 # SOLV-872-TIP3-H1-HT - 3047 872 18 0.417 6.9942953056 4.8050808079 -4.3097658605 # SOLV-872-TIP3-H2-HT - 3048 873 60 -0.834 11.9701156669 5.0967428634 -23.5338434911 # SOLV-873-TIP3-OH2-OT - 3049 873 18 0.417 12.2102005266 4.9295544710 -24.4545697840 # SOLV-873-TIP3-H1-HT - 3050 873 18 0.417 11.7812882860 6.0462106342 -23.5395142002 # SOLV-873-TIP3-H2-HT - 3051 874 60 -0.834 1.6370799067 -0.2054274386 -7.9233992424 # SOLV-874-TIP3-OH2-OT - 3052 874 18 0.417 1.7036930320 -0.8749004055 -8.6320853328 # SOLV-874-TIP3-H1-HT - 3053 874 18 0.417 1.2376164675 0.5493687120 -8.4017781805 # SOLV-874-TIP3-H2-HT - 3054 875 60 -0.834 1.8283250918 -1.8395705403 -10.2013894641 # SOLV-875-TIP3-OH2-OT - 3055 875 18 0.417 2.4072411099 -1.3575196147 -10.8222767263 # SOLV-875-TIP3-H1-HT - 3056 875 18 0.417 0.9722757632 -1.8433714414 -10.6752871512 # SOLV-875-TIP3-H2-HT - 3057 876 60 -0.834 2.9813539007 3.4928329528 -9.9320531440 # SOLV-876-TIP3-OH2-OT - 3058 876 18 0.417 3.9428164259 3.5039526011 -10.0552043213 # SOLV-876-TIP3-H1-HT - 3059 876 18 0.417 2.7226703032 4.3161604279 -10.3985338281 # SOLV-876-TIP3-H2-HT - 3060 877 60 -0.834 8.7340915862 4.1225769753 -7.4625205910 # SOLV-877-TIP3-OH2-OT - 3061 877 18 0.417 8.5341060898 4.9634568188 -7.9283466833 # SOLV-877-TIP3-H1-HT - 3062 877 18 0.417 9.7076035904 4.2109210071 -7.3768243090 # SOLV-877-TIP3-H2-HT - 3063 878 60 -0.834 2.4567830047 -4.5636647807 -10.1042586062 # SOLV-878-TIP3-OH2-OT - 3064 878 18 0.417 2.1596820368 -3.6309154572 -10.1146468154 # SOLV-878-TIP3-H1-HT - 3065 878 18 0.417 1.6783869969 -5.0386901893 -10.4586070632 # SOLV-878-TIP3-H2-HT - 3066 879 60 -0.834 3.8444339471 -0.4580630955 -6.3541038902 # SOLV-879-TIP3-OH2-OT - 3067 879 18 0.417 3.4263574143 -1.0598673593 -5.7254168640 # SOLV-879-TIP3-H1-HT - 3068 879 18 0.417 3.0806082088 -0.2846702114 -6.9549324133 # SOLV-879-TIP3-H2-HT - 3069 880 60 -0.834 6.3587511350 -0.9995406172 -7.2901731122 # SOLV-880-TIP3-OH2-OT - 3070 880 18 0.417 5.4166677870 -0.9623937531 -7.0287374981 # SOLV-880-TIP3-H1-HT - 3071 880 18 0.417 6.8051858958 -1.1133109259 -6.4453800212 # SOLV-880-TIP3-H2-HT - 3072 881 60 -0.834 3.6026799047 -4.8084828801 -7.5766670624 # SOLV-881-TIP3-OH2-OT - 3073 881 18 0.417 3.3957958127 -5.5264486430 -6.9785996094 # SOLV-881-TIP3-H1-HT - 3074 881 18 0.417 2.9546234858 -4.9148739358 -8.2915710212 # SOLV-881-TIP3-H2-HT - 3075 882 60 -0.834 2.6337931751 13.5755823345 -21.7241064462 # SOLV-882-TIP3-OH2-OT - 3076 882 18 0.417 3.5949575458 13.3925824695 -21.7828184257 # SOLV-882-TIP3-H1-HT - 3077 882 18 0.417 2.6169999530 14.4496159947 -21.3027186459 # SOLV-882-TIP3-H2-HT - 3078 883 60 -0.834 -3.6320352000 8.2295836374 -22.3440195181 # SOLV-883-TIP3-OH2-OT - 3079 883 18 0.417 -2.6583300118 8.3074846898 -22.2463124331 # SOLV-883-TIP3-H1-HT - 3080 883 18 0.417 -3.6979568613 7.4577577236 -22.9171699052 # SOLV-883-TIP3-H2-HT - 3081 884 60 -0.834 -4.7777320982 13.2357630458 -17.2062983476 # SOLV-884-TIP3-OH2-OT - 3082 884 18 0.417 -5.4038055644 12.8797312511 -17.8769435779 # SOLV-884-TIP3-H1-HT - 3083 884 18 0.417 -4.6134494406 12.4288221197 -16.6734303363 # SOLV-884-TIP3-H2-HT - 3084 885 60 -0.834 -4.2395930673 11.0630047364 -15.6060595975 # SOLV-885-TIP3-OH2-OT - 3085 885 18 0.417 -4.6498675733 10.3639227888 -15.0642387530 # SOLV-885-TIP3-H1-HT - 3086 885 18 0.417 -3.7636142838 11.5524664557 -14.9081712692 # SOLV-885-TIP3-H2-HT - 3087 886 60 -0.834 13.3692549746 12.3492065495 -12.4034751173 # SOLV-886-TIP3-OH2-OT - 3088 886 18 0.417 13.3846923458 12.1959472876 -11.4381615366 # SOLV-886-TIP3-H1-HT - 3089 886 18 0.417 14.3104832408 12.3176608051 -12.6485242455 # SOLV-886-TIP3-H2-HT - 3090 887 60 -0.834 13.0009748442 11.7475671656 -9.6773498483 # SOLV-887-TIP3-OH2-OT - 3091 887 18 0.417 12.4122601061 11.0016781920 -9.9233383169 # SOLV-887-TIP3-H1-HT - 3092 887 18 0.417 13.4395549632 11.3666220142 -8.8978248966 # SOLV-887-TIP3-H2-HT - 3093 888 60 -0.834 11.4596058765 7.4251631312 -4.8906765126 # SOLV-888-TIP3-OH2-OT - 3094 888 18 0.417 10.6103568693 7.4561723601 -4.4124033403 # SOLV-888-TIP3-H1-HT - 3095 888 18 0.417 11.9071715736 8.2179965076 -4.5286740990 # SOLV-888-TIP3-H2-HT - 3096 889 60 -0.834 12.7448821978 5.7534152699 -19.5650004827 # SOLV-889-TIP3-OH2-OT - 3097 889 18 0.417 13.4907865238 6.3714422932 -19.4266571814 # SOLV-889-TIP3-H1-HT - 3098 889 18 0.417 12.8669814879 5.1335358699 -18.8117457521 # SOLV-889-TIP3-H2-HT - 3099 890 60 -0.834 13.1722565630 3.8291451653 -17.6283139765 # SOLV-890-TIP3-OH2-OT - 3100 890 18 0.417 12.3110835969 3.4775442010 -17.3134469922 # SOLV-890-TIP3-H1-HT - 3101 890 18 0.417 13.6759662846 3.9369496085 -16.7933076434 # SOLV-890-TIP3-H2-HT - 3102 891 60 -0.834 13.1074270888 6.7875062562 -12.4538515395 # SOLV-891-TIP3-OH2-OT - 3103 891 18 0.417 13.6581838323 6.0776669442 -12.8459316777 # SOLV-891-TIP3-H1-HT - 3104 891 18 0.417 13.3481712482 7.5620101677 -12.9949378603 # SOLV-891-TIP3-H2-HT - 3105 892 60 -0.834 11.2712047393 9.6337378473 -10.4489753181 # SOLV-892-TIP3-OH2-OT - 3106 892 18 0.417 10.5130195032 10.0461183110 -9.9899992844 # SOLV-892-TIP3-H1-HT - 3107 892 18 0.417 10.8853017534 9.4110242512 -11.3227219602 # SOLV-892-TIP3-H2-HT - 3108 893 60 -0.834 13.3721630382 3.8803691060 -21.4391549000 # SOLV-893-TIP3-OH2-OT - 3109 893 18 0.417 12.8403508378 4.1727596036 -22.2085395801 # SOLV-893-TIP3-H1-HT - 3110 893 18 0.417 13.1037276536 4.5599577595 -20.7810975027 # SOLV-893-TIP3-H2-HT - 3111 894 60 -0.834 11.6796900986 1.0834591969 -22.8568497474 # SOLV-894-TIP3-OH2-OT - 3112 894 18 0.417 11.9310899172 1.4061428793 -23.7288678812 # SOLV-894-TIP3-H1-HT - 3113 894 18 0.417 11.3603513071 0.1763414172 -23.0538851041 # SOLV-894-TIP3-H2-HT - 3114 895 60 -0.834 10.7240922761 2.6422629295 -17.0586851220 # SOLV-895-TIP3-OH2-OT - 3115 895 18 0.417 10.6670600367 1.7029307487 -17.2948416867 # SOLV-895-TIP3-H1-HT - 3116 895 18 0.417 10.3276833179 2.6481675560 -16.1580231176 # SOLV-895-TIP3-H2-HT - 3117 896 60 -0.834 -4.2909362827 4.5075802722 -13.0458293344 # SOLV-896-TIP3-OH2-OT - 3118 896 18 0.417 -4.1593870392 4.2979432845 -13.9943808078 # SOLV-896-TIP3-H1-HT - 3119 896 18 0.417 -3.3863835544 4.3379887770 -12.6912249360 # SOLV-896-TIP3-H2-HT - 3120 897 60 -0.834 11.4944615439 4.4128293582 -7.6039764990 # SOLV-897-TIP3-OH2-OT - 3121 897 18 0.417 12.0274887772 3.6015361388 -7.4896434986 # SOLV-897-TIP3-H1-HT - 3122 897 18 0.417 11.9937647252 5.0474869045 -7.0752856045 # SOLV-897-TIP3-H2-HT - 3123 898 60 -0.834 12.8498201278 2.0282542258 -7.2504391591 # SOLV-898-TIP3-OH2-OT - 3124 898 18 0.417 12.1068557172 1.6851409583 -6.7316647040 # SOLV-898-TIP3-H1-HT - 3125 898 18 0.417 13.5170431967 1.3364696646 -7.0860247903 # SOLV-898-TIP3-H2-HT - 3126 899 60 -0.834 10.7215372052 -1.4472185346 -23.1882120031 # SOLV-899-TIP3-OH2-OT - 3127 899 18 0.417 11.4444093945 -2.0207419182 -22.8483877327 # SOLV-899-TIP3-H1-HT - 3128 899 18 0.417 9.9869222053 -1.6462644967 -22.5816815861 # SOLV-899-TIP3-H2-HT - 3129 900 60 -0.834 10.6642424514 0.1521956185 -18.7833855850 # SOLV-900-TIP3-OH2-OT - 3130 900 18 0.417 10.9566583184 -0.7886831429 -18.7613410400 # SOLV-900-TIP3-H1-HT - 3131 900 18 0.417 11.4359232055 0.5681735101 -19.2086397354 # SOLV-900-TIP3-H2-HT - 3132 901 60 -0.834 10.9512720422 0.4183849729 -13.2566697339 # SOLV-901-TIP3-OH2-OT - 3133 901 18 0.417 11.9130490622 0.5526967039 -13.4125546906 # SOLV-901-TIP3-H1-HT - 3134 901 18 0.417 10.9245794444 0.6220840893 -12.2997255349 # SOLV-901-TIP3-H2-HT - 3135 902 60 -0.834 11.3000628774 1.3023586655 -10.6217079466 # SOLV-902-TIP3-OH2-OT - 3136 902 18 0.417 10.4842065052 1.5797702687 -10.1517501011 # SOLV-902-TIP3-H1-HT - 3137 902 18 0.417 11.7895645237 2.1505877212 -10.6620110270 # SOLV-902-TIP3-H2-HT - 3138 903 60 -0.834 13.8561190030 -4.3974044018 -5.0218336175 # SOLV-903-TIP3-OH2-OT - 3139 903 18 0.417 14.3169711780 -5.0339596459 -5.6099357631 # SOLV-903-TIP3-H1-HT - 3140 903 18 0.417 13.4801354003 -3.7818512956 -5.6873051637 # SOLV-903-TIP3-H2-HT - 3141 904 60 -0.834 11.2818277309 -2.5690946352 -18.7224224518 # SOLV-904-TIP3-OH2-OT - 3142 904 18 0.417 11.4287299445 -3.0067076784 -17.8564466726 # SOLV-904-TIP3-H1-HT - 3143 904 18 0.417 10.5921023535 -3.1607427430 -19.0944066756 # SOLV-904-TIP3-H2-HT - 3144 905 60 -0.834 -3.3719629379 -1.8037758483 -14.0513667096 # SOLV-905-TIP3-OH2-OT - 3145 905 18 0.417 -2.9011885474 -2.6609197991 -14.0252669693 # SOLV-905-TIP3-H1-HT - 3146 905 18 0.417 -2.6555200457 -1.1856023772 -13.8308792866 # SOLV-905-TIP3-H2-HT - 3147 906 60 -0.834 -5.2408293447 1.0478680770 -13.3146418189 # SOLV-906-TIP3-OH2-OT - 3148 906 18 0.417 -4.5003067810 1.0847186440 -13.9509674926 # SOLV-906-TIP3-H1-HT - 3149 906 18 0.417 -4.9907460929 1.7298559498 -12.6824393531 # SOLV-906-TIP3-H2-HT - 3150 907 60 -0.834 12.8398047859 -2.5195038085 -6.7338280937 # SOLV-907-TIP3-OH2-OT - 3151 907 18 0.417 12.0964422182 -1.9297082787 -6.4560313625 # SOLV-907-TIP3-H1-HT - 3152 907 18 0.417 12.4964390786 -2.8630256899 -7.5820198894 # SOLV-907-TIP3-H2-HT - 3153 908 60 -0.834 12.9385016831 -2.7223051332 -22.1322101920 # SOLV-908-TIP3-OH2-OT - 3154 908 18 0.417 13.6453038717 -3.2425281150 -22.5360201034 # SOLV-908-TIP3-H1-HT - 3155 908 18 0.417 13.4593163288 -1.9945158384 -21.7316775963 # SOLV-908-TIP3-H2-HT - 3156 909 60 -0.834 -4.6333523754 -2.7977413740 -19.1376600806 # SOLV-909-TIP3-OH2-OT - 3157 909 18 0.417 -5.5945549923 -2.7369066857 -18.9968421794 # SOLV-909-TIP3-H1-HT - 3158 909 18 0.417 -4.4598017961 -2.0198365414 -19.7052117824 # SOLV-909-TIP3-H2-HT - 3159 910 60 -0.834 10.1796085909 12.3210516118 -16.8993683998 # SOLV-910-TIP3-OH2-OT - 3160 910 18 0.417 10.9457135328 12.3066874997 -17.5041949057 # SOLV-910-TIP3-H1-HT - 3161 910 18 0.417 10.4925121968 12.8689105732 -16.1613837330 # SOLV-910-TIP3-H2-HT - 3162 911 60 -0.834 -4.6648829566 -4.1416352079 -10.8956953620 # SOLV-911-TIP3-OH2-OT - 3163 911 18 0.417 -5.2806553229 -4.0531475160 -10.1451329498 # SOLV-911-TIP3-H1-HT - 3164 911 18 0.417 -5.0474196254 -3.4721682923 -11.5034623566 # SOLV-911-TIP3-H2-HT - 3165 912 60 -0.834 0.6409219916 10.4283229319 -10.3003863297 # SOLV-912-TIP3-OH2-OT - 3166 912 18 0.417 0.3625777315 11.3434456946 -10.5141082125 # SOLV-912-TIP3-H1-HT - 3167 912 18 0.417 1.5915338887 10.5092765941 -10.5278334650 # SOLV-912-TIP3-H2-HT - 3168 913 60 -0.834 4.4937739347 11.7292341655 -7.3704131126 # SOLV-913-TIP3-OH2-OT - 3169 913 18 0.417 4.6768491063 11.4028598445 -6.4590456681 # SOLV-913-TIP3-H1-HT - 3170 913 18 0.417 5.3420079997 12.1824544839 -7.5666626106 # SOLV-913-TIP3-H2-HT - 3171 914 60 -0.834 6.8987769541 13.0372173579 -7.7882022629 # SOLV-914-TIP3-OH2-OT - 3172 914 18 0.417 7.6449225215 12.4741179843 -8.0342038289 # SOLV-914-TIP3-H1-HT - 3173 914 18 0.417 7.2373461961 13.4337064352 -6.9549223051 # SOLV-914-TIP3-H2-HT - 3174 915 60 -0.834 12.2335347157 -4.5045640947 -9.0733620304 # SOLV-915-TIP3-OH2-OT - 3175 915 18 0.417 11.3149255588 -4.4017508616 -9.3581014636 # SOLV-915-TIP3-H1-HT - 3176 915 18 0.417 12.3832867640 -5.4626627085 -9.2071865511 # SOLV-915-TIP3-H2-HT - 3177 916 60 -0.834 -2.3588116154 13.4325925696 -10.0898860255 # SOLV-916-TIP3-OH2-OT - 3178 916 18 0.417 -3.1844575068 13.8289148951 -10.4497117419 # SOLV-916-TIP3-H1-HT - 3179 916 18 0.417 -2.2021550758 14.0223251421 -9.3351956715 # SOLV-916-TIP3-H2-HT - 3180 917 60 -0.834 0.2137044742 13.0589083210 -10.9616118802 # SOLV-917-TIP3-OH2-OT - 3181 917 18 0.417 -0.7262484291 13.2204848182 -10.7253786542 # SOLV-917-TIP3-H1-HT - 3182 917 18 0.417 0.3028257555 13.5944685303 -11.7768276052 # SOLV-917-TIP3-H2-HT - 3183 918 60 -0.834 4.8610827986 12.7442033788 -12.0122100213 # SOLV-918-TIP3-OH2-OT - 3184 918 18 0.417 4.4625423618 13.2931036393 -12.7062978541 # SOLV-918-TIP3-H1-HT - 3185 918 18 0.417 5.0073830797 13.4091919478 -11.2939903018 # SOLV-918-TIP3-H2-HT - 3186 919 60 -0.834 7.2331309459 11.6712101755 -10.9283297087 # SOLV-919-TIP3-OH2-OT - 3187 919 18 0.417 6.3633207828 11.9822539581 -11.2421510052 # SOLV-919-TIP3-H1-HT - 3188 919 18 0.417 7.7609829270 12.4752772542 -11.0266217542 # SOLV-919-TIP3-H2-HT - 3189 920 60 -0.834 9.8280797942 13.3507126986 -10.8527309715 # SOLV-920-TIP3-OH2-OT - 3190 920 18 0.417 9.7237855912 14.1986428768 -11.3077835830 # SOLV-920-TIP3-H1-HT - 3191 920 18 0.417 10.1205341657 12.7674043236 -11.5908263056 # SOLV-920-TIP3-H2-HT - 3192 921 60 -0.834 -2.7433116800 12.1394307392 -13.4617454879 # SOLV-921-TIP3-OH2-OT - 3193 921 18 0.417 -2.8241959052 11.5902857915 -12.6507270991 # SOLV-921-TIP3-H1-HT - 3194 921 18 0.417 -1.9035633530 11.7656369780 -13.8105001097 # SOLV-921-TIP3-H2-HT - 3195 922 60 -0.834 -0.6162419376 10.8078208371 -14.4461661628 # SOLV-922-TIP3-OH2-OT - 3196 922 18 0.417 -0.7464938350 9.8736912238 -14.1577567870 # SOLV-922-TIP3-H1-HT - 3197 922 18 0.417 0.2781720989 10.9804919490 -14.0779006681 # SOLV-922-TIP3-H2-HT - 3198 923 60 -0.834 1.9853017632 11.0691950090 -13.4662839446 # SOLV-923-TIP3-OH2-OT - 3199 923 18 0.417 2.1059545285 10.1252889571 -13.6904317996 # SOLV-923-TIP3-H1-HT - 3200 923 18 0.417 2.3752504206 11.0625848075 -12.5687863745 # SOLV-923-TIP3-H2-HT - 3201 924 60 -0.834 5.2893457349 -3.0627517373 -14.7129523786 # SOLV-924-TIP3-OH2-OT - 3202 924 18 0.417 4.7716880541 -3.8375473986 -14.4370298900 # SOLV-924-TIP3-H1-HT - 3203 924 18 0.417 6.1179841405 -3.4748011308 -15.0417525545 # SOLV-924-TIP3-H2-HT - 3204 925 60 -0.834 10.3571925289 -4.9427833614 -14.7006813150 # SOLV-925-TIP3-OH2-OT - 3205 925 18 0.417 10.9921666254 -4.3674798541 -15.1834615826 # SOLV-925-TIP3-H1-HT - 3206 925 18 0.417 9.5376457597 -4.4233209517 -14.7638394133 # SOLV-925-TIP3-H2-HT - 3207 926 60 -0.834 12.1419404086 -3.7954536417 -16.4131799609 # SOLV-926-TIP3-OH2-OT - 3208 926 18 0.417 12.8670987108 -4.4135819096 -16.6409628680 # SOLV-926-TIP3-H1-HT - 3209 926 18 0.417 12.6597287628 -2.9740769954 -16.2455737821 # SOLV-926-TIP3-H2-HT - 3210 927 60 -0.834 -2.2581725181 -4.5036857311 -16.9735765687 # SOLV-927-TIP3-OH2-OT - 3211 927 18 0.417 -3.1853972197 -4.6845386484 -17.2440409291 # SOLV-927-TIP3-H1-HT - 3212 927 18 0.417 -1.8736711388 -5.4020123323 -17.0714854722 # SOLV-927-TIP3-H2-HT - 3213 928 60 -0.834 -3.5945398804 -4.6130936074 -20.9131375841 # SOLV-928-TIP3-OH2-OT - 3214 928 18 0.417 -2.9141169438 -3.9994617267 -21.2673788185 # SOLV-928-TIP3-H1-HT - 3215 928 18 0.417 -3.9901983277 -4.0489198346 -20.2107512601 # SOLV-928-TIP3-H2-HT - 3216 929 60 -0.834 2.4624332512 -4.7688137308 -16.8947129135 # SOLV-929-TIP3-OH2-OT - 3217 929 18 0.417 3.2170858708 -4.2996060022 -17.2885677076 # SOLV-929-TIP3-H1-HT - 3218 929 18 0.417 2.6898619694 -4.7569595526 -15.9490118338 # SOLV-929-TIP3-H2-HT - 3219 930 60 -0.834 7.6372466431 -4.3156561713 -15.4831762812 # SOLV-930-TIP3-OH2-OT - 3220 930 18 0.417 8.0040480311 -4.5915541959 -16.3319734169 # SOLV-930-TIP3-H1-HT - 3221 930 18 0.417 7.3741016562 -5.1853183551 -15.0977877428 # SOLV-930-TIP3-H2-HT - 3222 931 60 -0.834 9.2698435492 -4.2256331857 -19.6409307591 # SOLV-931-TIP3-OH2-OT - 3223 931 18 0.417 8.4567092646 -3.6953626544 -19.5476710681 # SOLV-931-TIP3-H1-HT - 3224 931 18 0.417 8.9065919275 -5.1272477493 -19.4965238555 # SOLV-931-TIP3-H2-HT - 3225 932 60 -0.834 -3.3863862109 11.6318063604 -20.1712013235 # SOLV-932-TIP3-OH2-OT - 3226 932 18 0.417 -4.1319663545 11.5787990221 -20.7972874973 # SOLV-932-TIP3-H1-HT - 3227 932 18 0.417 -3.2849303262 12.6006501921 -20.1288076267 # SOLV-932-TIP3-H2-HT - 3228 933 60 -0.834 -1.7091562130 -2.8856039273 -21.9914522710 # SOLV-933-TIP3-OH2-OT - 3229 933 18 0.417 -1.4385500941 -3.2568423764 -22.8528777637 # SOLV-933-TIP3-H1-HT - 3230 933 18 0.417 -0.8628898252 -2.5444911311 -21.6357263064 # SOLV-933-TIP3-H2-HT - 3231 934 60 -0.834 3.4051546897 -2.3352625223 -20.1938850574 # SOLV-934-TIP3-OH2-OT - 3232 934 18 0.417 3.8122672563 -2.9027470584 -19.5139041041 # SOLV-934-TIP3-H1-HT - 3233 934 18 0.417 3.5790203244 -1.4641457511 -19.7741956683 # SOLV-934-TIP3-H2-HT - 3234 935 60 -0.834 5.2308762480 12.7338477992 -21.8157945614 # SOLV-935-TIP3-OH2-OT - 3235 935 18 0.417 6.2057723599 12.8847020888 -21.8613024810 # SOLV-935-TIP3-H1-HT - 3236 935 18 0.417 5.2006958338 11.9837955128 -22.4521116142 # SOLV-935-TIP3-H2-HT - 3237 936 60 -0.834 12.2287826315 12.2250892080 -18.8809080828 # SOLV-936-TIP3-OH2-OT - 3238 936 18 0.417 12.0373515280 11.3328584410 -19.2569312518 # SOLV-936-TIP3-H1-HT - 3239 936 18 0.417 12.0041187651 12.7930907818 -19.6469609123 # SOLV-936-TIP3-H2-HT - 3240 937 60 -0.834 -2.1372669895 12.4493798532 -23.2184662194 # SOLV-937-TIP3-OH2-OT - 3241 937 18 0.417 -2.2690689728 12.3375796749 -22.2656171201 # SOLV-937-TIP3-H1-HT - 3242 937 18 0.417 -1.4886689376 11.7586749096 -23.4330037829 # SOLV-937-TIP3-H2-HT - 3243 938 60 -0.834 11.1513314266 10.8132264731 -7.0034064003 # SOLV-938-TIP3-OH2-OT - 3244 938 18 0.417 10.4696894741 10.7430010651 -7.7010214970 # SOLV-938-TIP3-H1-HT - 3245 938 18 0.417 10.9904727396 11.7318977681 -6.7125333292 # SOLV-938-TIP3-H2-HT - 3246 939 60 -0.834 16.8253889425 3.6093651922 -11.9077895105 # SOLV-939-TIP3-OH2-OT - 3247 939 18 0.417 16.8546736431 2.7628769307 -11.4259985768 # SOLV-939-TIP3-H1-HT - 3248 939 18 0.417 17.5841325190 4.0677848654 -11.5255826489 # SOLV-939-TIP3-H2-HT - 3249 940 60 -0.834 17.9793705884 8.2663716599 -13.6565947989 # SOLV-940-TIP3-OH2-OT - 3250 940 18 0.417 17.7643573169 7.3328567159 -13.8653000744 # SOLV-940-TIP3-H1-HT - 3251 940 18 0.417 18.9489511869 8.1967465273 -13.5416892025 # SOLV-940-TIP3-H2-HT - 3252 941 60 -0.834 14.6842004372 1.5722613702 -18.3477558108 # SOLV-941-TIP3-OH2-OT - 3253 941 18 0.417 14.2740160582 2.3867216706 -17.9968710527 # SOLV-941-TIP3-H1-HT - 3254 941 18 0.417 14.0464040086 1.3623440139 -19.0504334148 # SOLV-941-TIP3-H2-HT - 3255 942 60 -0.834 15.0955910697 3.8397461075 -15.6270595356 # SOLV-942-TIP3-OH2-OT - 3256 942 18 0.417 15.4225545680 2.9513947949 -15.3542613434 # SOLV-942-TIP3-H1-HT - 3257 942 18 0.417 15.9179443585 4.3226190819 -15.7743213302 # SOLV-942-TIP3-H2-HT - 3258 943 60 -0.834 23.0129684634 6.8268782560 -12.9066114246 # SOLV-943-TIP3-OH2-OT - 3259 943 18 0.417 23.6722819531 6.1032255176 -13.0163645825 # SOLV-943-TIP3-H1-HT - 3260 943 18 0.417 23.5826303347 7.6107733372 -13.1005958325 # SOLV-943-TIP3-H2-HT - 3261 944 60 -0.834 19.2483504243 -1.0292989930 -15.4701588661 # SOLV-944-TIP3-OH2-OT - 3262 944 18 0.417 19.4396742449 -0.1907326641 -15.9395411854 # SOLV-944-TIP3-H1-HT - 3263 944 18 0.417 18.7712726174 -1.5240624090 -16.1679264374 # SOLV-944-TIP3-H2-HT - 3264 945 60 -0.834 15.9706138257 1.3800750185 -14.8079717908 # SOLV-945-TIP3-OH2-OT - 3265 945 18 0.417 16.5909205803 0.9170532309 -14.2113594211 # SOLV-945-TIP3-H1-HT - 3266 945 18 0.417 16.2275620676 0.9871931854 -15.6670975497 # SOLV-945-TIP3-H2-HT - 3267 946 60 -0.834 20.8568311375 2.7743877387 -15.3170212095 # SOLV-946-TIP3-OH2-OT - 3268 946 18 0.417 21.6437110890 2.2150056455 -15.1417369885 # SOLV-946-TIP3-H1-HT - 3269 946 18 0.417 20.3519098108 2.1743941390 -15.9096246941 # SOLV-946-TIP3-H2-HT - 3270 947 60 -0.834 18.1694849314 -2.0509222171 -11.3596216300 # SOLV-947-TIP3-OH2-OT - 3271 947 18 0.417 17.9233618898 -1.4340096147 -12.0757861713 # SOLV-947-TIP3-H1-HT - 3272 947 18 0.417 17.4239391966 -1.9041042382 -10.7418371939 # SOLV-947-TIP3-H2-HT - 3273 948 60 -0.834 20.9608749117 5.6962389349 -11.4465558507 # SOLV-948-TIP3-OH2-OT - 3274 948 18 0.417 20.3713951007 6.3935919414 -11.0770924577 # SOLV-948-TIP3-H1-HT - 3275 948 18 0.417 21.6635053859 6.2387960152 -11.8648238333 # SOLV-948-TIP3-H2-HT - 3276 949 60 -0.834 17.7379335612 -0.2486708798 -13.4037973785 # SOLV-949-TIP3-OH2-OT - 3277 949 18 0.417 18.3776645020 0.3218659340 -12.9221360090 # SOLV-949-TIP3-H1-HT - 3278 949 18 0.417 18.3312118442 -0.6029007975 -14.1104137921 # SOLV-949-TIP3-H2-HT - 3279 950 60 -0.834 19.3608745237 7.6833664748 -10.3428608682 # SOLV-950-TIP3-OH2-OT - 3280 950 18 0.417 19.3569995963 8.6581808565 -10.4572123025 # SOLV-950-TIP3-H1-HT - 3281 950 18 0.417 18.4189357786 7.5616412945 -10.0911717884 # SOLV-950-TIP3-H2-HT - 3282 951 60 -0.834 15.0545856015 7.3914784766 -19.6303565529 # SOLV-951-TIP3-OH2-OT - 3283 951 18 0.417 14.9139037059 7.8536988341 -20.4788480206 # SOLV-951-TIP3-H1-HT - 3284 951 18 0.417 15.3450683701 8.1347364412 -19.0574760550 # SOLV-951-TIP3-H2-HT - 3285 952 60 -0.834 21.4882816348 -5.2226643861 -14.1619175033 # SOLV-952-TIP3-OH2-OT - 3286 952 18 0.417 21.2154972999 -6.1442716519 -13.9630931064 # SOLV-952-TIP3-H1-HT - 3287 952 18 0.417 20.8061525371 -4.7086863839 -13.6809563313 # SOLV-952-TIP3-H2-HT - 3288 953 60 -0.834 19.3687894901 4.8044560102 -16.5239170964 # SOLV-953-TIP3-OH2-OT - 3289 953 18 0.417 19.1459803489 4.4531229507 -17.4108849790 # SOLV-953-TIP3-H1-HT - 3290 953 18 0.417 19.9647021486 4.1098724315 -16.1745546845 # SOLV-953-TIP3-H2-HT - 3291 954 60 -0.834 20.7452055507 8.3335835872 -13.9646091331 # SOLV-954-TIP3-OH2-OT - 3292 954 18 0.417 20.9162037236 8.3213996394 -14.9202884384 # SOLV-954-TIP3-H1-HT - 3293 954 18 0.417 21.4493683262 7.7539968808 -13.6129939718 # SOLV-954-TIP3-H2-HT - 3294 955 60 -0.834 19.7432052148 3.6835739237 -12.9190675274 # SOLV-955-TIP3-OH2-OT - 3295 955 18 0.417 20.2477769802 3.5168947441 -13.7436486737 # SOLV-955-TIP3-H1-HT - 3296 955 18 0.417 20.2497646348 4.4086652236 -12.4964264449 # SOLV-955-TIP3-H2-HT - 3297 956 60 -0.834 20.8910856889 7.9334190879 -8.0966645880 # SOLV-956-TIP3-OH2-OT - 3298 956 18 0.417 20.2880076724 8.6038246949 -7.7033222405 # SOLV-956-TIP3-H1-HT - 3299 956 18 0.417 20.3846832635 7.7161739206 -8.9091974091 # SOLV-956-TIP3-H2-HT - 3300 957 60 -0.834 17.6430498860 3.9411059540 -8.7355101487 # SOLV-957-TIP3-OH2-OT - 3301 957 18 0.417 17.7181728497 4.7682012208 -8.2108833657 # SOLV-957-TIP3-H1-HT - 3302 957 18 0.417 16.6752870178 3.9359065973 -8.9014698530 # SOLV-957-TIP3-H2-HT - 3303 958 60 -0.834 18.9677692840 9.7910545268 -7.4303812666 # SOLV-958-TIP3-OH2-OT - 3304 958 18 0.417 18.8643532092 10.1176048390 -8.3445611985 # SOLV-958-TIP3-H1-HT - 3305 958 18 0.417 18.0335145805 9.6330996136 -7.1611524478 # SOLV-958-TIP3-H2-HT - 3306 959 60 -0.834 18.5313066181 3.9094636355 -19.0870864845 # SOLV-959-TIP3-OH2-OT - 3307 959 18 0.417 18.0036744411 4.5924688459 -19.5551223948 # SOLV-959-TIP3-H1-HT - 3308 959 18 0.417 17.9370699797 3.1506796768 -19.1115528556 # SOLV-959-TIP3-H2-HT - 3309 960 60 -0.834 14.4702521021 6.3462962978 -10.0195272539 # SOLV-960-TIP3-OH2-OT - 3310 960 18 0.417 13.9093348728 6.4812998401 -10.8115584304 # SOLV-960-TIP3-H1-HT - 3311 960 18 0.417 14.5503801119 5.3770057089 -9.9785320779 # SOLV-960-TIP3-H2-HT - 3312 961 60 -0.834 14.4596380368 9.1727762695 -13.4696568464 # SOLV-961-TIP3-OH2-OT - 3313 961 18 0.417 15.3966929124 8.9420951606 -13.4027074005 # SOLV-961-TIP3-H1-HT - 3314 961 18 0.417 14.3187704237 9.6520857019 -12.6391477269 # SOLV-961-TIP3-H2-HT - 3315 962 60 -0.834 22.9541369130 9.6545667834 -8.7821962282 # SOLV-962-TIP3-OH2-OT - 3316 962 18 0.417 23.0429328523 9.9751500923 -7.8833450197 # SOLV-962-TIP3-H1-HT - 3317 962 18 0.417 22.3429780314 8.9003115948 -8.6614462822 # SOLV-962-TIP3-H2-HT - 3318 963 60 -0.834 23.6052777529 13.6679453700 -18.7908493438 # SOLV-963-TIP3-OH2-OT - 3319 963 18 0.417 23.7900236648 12.9846619816 -19.4430452093 # SOLV-963-TIP3-H1-HT - 3320 963 18 0.417 24.3026828596 14.3211139601 -18.9540034428 # SOLV-963-TIP3-H2-HT - 3321 964 60 -0.834 17.5453778486 11.7577938503 -16.9799934682 # SOLV-964-TIP3-OH2-OT - 3322 964 18 0.417 17.6987979461 11.4368579361 -16.0626569638 # SOLV-964-TIP3-H1-HT - 3323 964 18 0.417 17.0508812102 11.0157349205 -17.3703159008 # SOLV-964-TIP3-H2-HT - 3324 965 60 -0.834 16.7754803249 7.7543617331 -9.4726448295 # SOLV-965-TIP3-OH2-OT - 3325 965 18 0.417 16.8989487924 7.5028600990 -8.5405649797 # SOLV-965-TIP3-H1-HT - 3326 965 18 0.417 15.9372540861 7.2897036064 -9.6828248298 # SOLV-965-TIP3-H2-HT - 3327 966 60 -0.834 19.3151700322 -3.9579760844 -12.9868141484 # SOLV-966-TIP3-OH2-OT - 3328 966 18 0.417 18.5148498366 -4.0031217401 -13.5529926216 # SOLV-966-TIP3-H1-HT - 3329 966 18 0.417 19.0501754041 -3.2289495527 -12.3886910258 # SOLV-966-TIP3-H2-HT - 3330 967 60 -0.834 23.7703329355 -1.0597845273 -22.2448112838 # SOLV-967-TIP3-OH2-OT - 3331 967 18 0.417 22.9546216566 -1.4655807483 -21.9115379007 # SOLV-967-TIP3-H1-HT - 3332 967 18 0.417 24.0694748086 -1.7325870792 -22.8722029239 # SOLV-967-TIP3-H2-HT - 3333 968 60 -0.834 19.5043618554 1.1667680757 -11.8617628606 # SOLV-968-TIP3-OH2-OT - 3334 968 18 0.417 18.8144396228 1.2437736145 -11.1696073723 # SOLV-968-TIP3-H1-HT - 3335 968 18 0.417 19.5509298802 2.0905357123 -12.1970990685 # SOLV-968-TIP3-H2-HT - 3336 969 60 -0.834 19.4419572116 1.2148767673 -17.0185744861 # SOLV-969-TIP3-OH2-OT - 3337 969 18 0.417 18.4786899389 1.0613018894 -17.1388731593 # SOLV-969-TIP3-H1-HT - 3338 969 18 0.417 19.7797761384 0.8973368872 -17.8849762933 # SOLV-969-TIP3-H2-HT - 3339 970 60 -0.834 17.2245863882 1.3192488451 -10.2572328757 # SOLV-970-TIP3-OH2-OT - 3340 970 18 0.417 17.0251954009 1.8699227454 -9.4845269592 # SOLV-970-TIP3-H1-HT - 3341 970 18 0.417 16.8096098956 0.4674652366 -10.0115966188 # SOLV-970-TIP3-H2-HT - 3342 971 60 -0.834 20.7920506874 -1.5027533649 -23.5709149551 # SOLV-971-TIP3-OH2-OT - 3343 971 18 0.417 20.2348705150 -1.5462738368 -22.7737650214 # SOLV-971-TIP3-H1-HT - 3344 971 18 0.417 20.1160412644 -1.3417268194 -24.2584115339 # SOLV-971-TIP3-H2-HT - 3345 972 60 -0.834 13.8744606799 -1.7319931170 -16.3394739880 # SOLV-972-TIP3-OH2-OT - 3346 972 18 0.417 14.4169857318 -1.6352857174 -15.5278023234 # SOLV-972-TIP3-H1-HT - 3347 972 18 0.417 14.5282769796 -1.9623965707 -17.0104128199 # SOLV-972-TIP3-H2-HT - 3348 973 60 -0.834 14.5499605987 -0.7545755689 -20.9972845391 # SOLV-973-TIP3-OH2-OT - 3349 973 18 0.417 15.3496860905 -0.3411152638 -21.3790227795 # SOLV-973-TIP3-H1-HT - 3350 973 18 0.417 14.0273716599 0.0385462341 -20.7623771081 # SOLV-973-TIP3-H2-HT - 3351 974 60 -0.834 21.8416952566 -1.4799869776 -16.2633003658 # SOLV-974-TIP3-OH2-OT - 3352 974 18 0.417 20.9988545806 -1.5626238140 -15.7787556637 # SOLV-974-TIP3-H1-HT - 3353 974 18 0.417 22.3943067305 -1.0284661860 -15.6050258620 # SOLV-974-TIP3-H2-HT - 3354 975 60 -0.834 16.8855529960 0.3673984657 -17.2690358301 # SOLV-975-TIP3-OH2-OT - 3355 975 18 0.417 16.0715679818 0.6667098638 -17.7403009147 # SOLV-975-TIP3-H1-HT - 3356 975 18 0.417 17.0259247122 -0.5343725667 -17.6159112223 # SOLV-975-TIP3-H2-HT - 3357 976 60 -0.834 20.2875754390 0.2595149377 -19.4043350169 # SOLV-976-TIP3-OH2-OT - 3358 976 18 0.417 21.2577250569 0.2929164690 -19.3899579677 # SOLV-976-TIP3-H1-HT - 3359 976 18 0.417 20.0518008102 0.7764835560 -20.2098631220 # SOLV-976-TIP3-H2-HT - 3360 977 60 -0.834 19.4242048379 1.3784823027 -21.7179662915 # SOLV-977-TIP3-OH2-OT - 3361 977 18 0.417 18.6064459667 1.2974385392 -22.2304821882 # SOLV-977-TIP3-H1-HT - 3362 977 18 0.417 20.0303306556 1.8279471385 -22.3401895175 # SOLV-977-TIP3-H2-HT - 3363 978 60 -0.834 17.5501962816 6.1211935520 -7.0230968456 # SOLV-978-TIP3-OH2-OT - 3364 978 18 0.417 18.1856239375 6.2982377437 -6.3086449022 # SOLV-978-TIP3-H1-HT - 3365 978 18 0.417 16.6998147874 6.2505760929 -6.5491979672 # SOLV-978-TIP3-H2-HT - 3366 979 60 -0.834 22.9818357803 1.0310296353 -14.8372948369 # SOLV-979-TIP3-OH2-OT - 3367 979 18 0.417 23.8675931597 1.1592555029 -15.2067862602 # SOLV-979-TIP3-H1-HT - 3368 979 18 0.417 23.1930985358 1.0191849892 -13.8839826987 # SOLV-979-TIP3-H2-HT - 3369 980 60 -0.834 17.9763530727 -2.2834623016 -17.5916872893 # SOLV-980-TIP3-OH2-OT - 3370 980 18 0.417 17.3859539241 -3.0382081492 -17.3582316172 # SOLV-980-TIP3-H1-HT - 3371 980 18 0.417 18.6507559165 -2.7493653419 -18.0991500957 # SOLV-980-TIP3-H2-HT - 3372 981 60 -0.834 21.8882841857 -0.2727702239 -11.5687925443 # SOLV-981-TIP3-OH2-OT - 3373 981 18 0.417 21.1423120209 0.3196755318 -11.7894619944 # SOLV-981-TIP3-H1-HT - 3374 981 18 0.417 22.5671581304 0.3394698416 -11.2419520133 # SOLV-981-TIP3-H2-HT - 3375 982 60 -0.834 22.0781316532 6.6371978488 -20.2060452917 # SOLV-982-TIP3-OH2-OT - 3376 982 18 0.417 21.5491054662 5.8719367136 -20.4880502919 # SOLV-982-TIP3-H1-HT - 3377 982 18 0.417 21.9668207050 6.6031730667 -19.2325479254 # SOLV-982-TIP3-H2-HT - 3378 983 60 -0.834 17.8142614740 5.5760622076 -14.3416627501 # SOLV-983-TIP3-OH2-OT - 3379 983 18 0.417 18.4001733779 5.3912577254 -15.1045786166 # SOLV-983-TIP3-H1-HT - 3380 983 18 0.417 18.0413056813 4.8524904000 -13.7384042268 # SOLV-983-TIP3-H2-HT - 3381 984 60 -0.834 14.9125139190 3.6048676471 -9.0136259071 # SOLV-984-TIP3-OH2-OT - 3382 984 18 0.417 14.6025877480 3.3611585038 -8.1221737094 # SOLV-984-TIP3-H1-HT - 3383 984 18 0.417 14.1454715850 3.3419368066 -9.5590569489 # SOLV-984-TIP3-H2-HT - 3384 985 60 -0.834 21.6520046827 3.4473018432 -6.7149337992 # SOLV-985-TIP3-OH2-OT - 3385 985 18 0.417 20.9233995638 3.0981883808 -7.2711521992 # SOLV-985-TIP3-H1-HT - 3386 985 18 0.417 22.4077694776 3.1842787236 -7.2533015252 # SOLV-985-TIP3-H2-HT - 3387 986 60 -0.834 20.2652038417 9.0334833834 -16.8499950847 # SOLV-986-TIP3-OH2-OT - 3388 986 18 0.417 20.4756128986 9.9170787465 -17.2090707097 # SOLV-986-TIP3-H1-HT - 3389 986 18 0.417 19.3030756681 9.0353899704 -16.8951820302 # SOLV-986-TIP3-H2-HT - 3390 987 60 -0.834 16.0691877956 3.5781324836 -21.9593025145 # SOLV-987-TIP3-OH2-OT - 3391 987 18 0.417 16.4649449523 4.3478453205 -21.5036390483 # SOLV-987-TIP3-H1-HT - 3392 987 18 0.417 15.1148382441 3.7331574672 -21.7966899627 # SOLV-987-TIP3-H2-HT - 3393 988 60 -0.834 21.2686983283 6.5662781253 -17.5777515111 # SOLV-988-TIP3-OH2-OT - 3394 988 18 0.417 21.0429401228 7.4800947726 -17.3150508401 # SOLV-988-TIP3-H1-HT - 3395 988 18 0.417 20.6117563275 6.0491043318 -17.0784831333 # SOLV-988-TIP3-H2-HT - 3396 989 60 -0.834 21.9824944813 10.6740347940 -11.0892116315 # SOLV-989-TIP3-OH2-OT - 3397 989 18 0.417 22.6371129366 11.3445179942 -11.3992545064 # SOLV-989-TIP3-H1-HT - 3398 989 18 0.417 22.4392542285 10.3246291346 -10.2954269199 # SOLV-989-TIP3-H2-HT - 3399 990 60 -0.834 20.1311435252 11.7828086870 -17.8939034893 # SOLV-990-TIP3-OH2-OT - 3400 990 18 0.417 19.1997638576 11.8963045653 -17.6166746807 # SOLV-990-TIP3-H1-HT - 3401 990 18 0.417 20.5244533958 12.6024080236 -17.5140716215 # SOLV-990-TIP3-H2-HT - 3402 991 60 -0.834 16.1024621002 -1.2832887032 -9.6496719850 # SOLV-991-TIP3-OH2-OT - 3403 991 18 0.417 15.1650533322 -1.0495034437 -9.8150910460 # SOLV-991-TIP3-H1-HT - 3404 991 18 0.417 16.0086215180 -2.0970697892 -9.1305941216 # SOLV-991-TIP3-H2-HT - 3405 992 60 -0.834 15.9956941862 10.3489973725 -11.1138246894 # SOLV-992-TIP3-OH2-OT - 3406 992 18 0.417 16.3498814497 9.5262189703 -10.7290751412 # SOLV-992-TIP3-H1-HT - 3407 992 18 0.417 16.0888889580 10.9547402021 -10.3636312228 # SOLV-992-TIP3-H2-HT - 3408 993 60 -0.834 22.7190945188 8.6745797117 -23.3812161868 # SOLV-993-TIP3-OH2-OT - 3409 993 18 0.417 21.9239811150 8.7742180556 -23.9357693460 # SOLV-993-TIP3-H1-HT - 3410 993 18 0.417 22.3252088980 8.2624070838 -22.6052636204 # SOLV-993-TIP3-H2-HT - 3411 994 60 -0.834 20.6173892599 8.4949664275 -21.4133483338 # SOLV-994-TIP3-OH2-OT - 3412 994 18 0.417 21.1798783586 7.8308857363 -20.9436427360 # SOLV-994-TIP3-H1-HT - 3413 994 18 0.417 20.8948860876 9.3236582710 -20.9736174804 # SOLV-994-TIP3-H2-HT - 3414 995 60 -0.834 17.0312827648 5.7600247144 -20.5734589684 # SOLV-995-TIP3-OH2-OT - 3415 995 18 0.417 16.2851002642 6.1756199883 -20.0902776360 # SOLV-995-TIP3-H1-HT - 3416 995 18 0.417 17.4323582803 6.5590680037 -20.9701694141 # SOLV-995-TIP3-H2-HT - 3417 996 60 -0.834 23.7451754202 10.7398844152 -20.6219499855 # SOLV-996-TIP3-OH2-OT - 3418 996 18 0.417 22.8126424764 10.5903241078 -20.3809069912 # SOLV-996-TIP3-H1-HT - 3419 996 18 0.417 23.6805633566 10.8290927122 -21.5981266366 # SOLV-996-TIP3-H2-HT - 3420 997 60 -0.834 22.9635476417 -0.5328454225 -18.5349817798 # SOLV-997-TIP3-OH2-OT - 3421 997 18 0.417 23.7983757136 -0.2950011217 -18.0827301752 # SOLV-997-TIP3-H1-HT - 3422 997 18 0.417 22.4483460013 -0.8014206144 -17.7344083725 # SOLV-997-TIP3-H2-HT - 3423 998 60 -0.834 23.4180506790 1.0946671122 -9.3376432375 # SOLV-998-TIP3-OH2-OT - 3424 998 18 0.417 22.7794814229 0.7488686525 -8.7161157979 # SOLV-998-TIP3-H1-HT - 3425 998 18 0.417 24.1754327590 0.5070437300 -9.1705109830 # SOLV-998-TIP3-H2-HT - 3426 999 60 -0.834 21.0567052866 10.9994499423 -20.3814399162 # SOLV-999-TIP3-OH2-OT - 3427 999 18 0.417 21.0544322247 11.8388022311 -20.8808583421 # SOLV-999-TIP3-H1-HT - 3428 999 18 0.417 20.7118616288 11.2884094451 -19.5077966612 # SOLV-999-TIP3-H2-HT - 3429 1000 60 -0.834 19.4477031587 -1.8617765001 -21.1116462823 # SOLV-1000-TIP3-OH2-OT - 3430 1000 18 0.417 19.3239237235 -1.1129421909 -20.4998517861 # SOLV-1000-TIP3-H1-HT - 3431 1000 18 0.417 20.3199951642 -2.1817250094 -20.8075672614 # SOLV-1000-TIP3-H2-HT - 3432 1001 60 -0.834 17.9923690089 7.9237177662 -22.0963736816 # SOLV-1001-TIP3-OH2-OT - 3433 1001 18 0.417 18.7726449931 8.3990384895 -21.7355326016 # SOLV-1001-TIP3-H1-HT - 3434 1001 18 0.417 18.4653714667 7.2919215237 -22.6704824926 # SOLV-1001-TIP3-H2-HT - 3435 1002 60 -0.834 16.2176639257 0.9404327013 -22.5777380352 # SOLV-1002-TIP3-OH2-OT - 3436 1002 18 0.417 16.2668922943 1.8890769481 -22.3138874002 # SOLV-1002-TIP3-H1-HT - 3437 1002 18 0.417 15.5090185960 0.9870588917 -23.2340506338 # SOLV-1002-TIP3-H2-HT - 3438 1003 60 -0.834 16.8910473086 -4.1871351019 -14.2500353623 # SOLV-1003-TIP3-OH2-OT - 3439 1003 18 0.417 16.7829605252 -4.2955492216 -15.2179173537 # SOLV-1003-TIP3-H1-HT - 3440 1003 18 0.417 16.5206988152 -5.0295978408 -13.9126952560 # SOLV-1003-TIP3-H2-HT - 3441 1004 60 -0.834 15.7508986987 9.7198645184 -18.2285095957 # SOLV-1004-TIP3-OH2-OT - 3442 1004 18 0.417 15.1029807696 9.9588534702 -17.5489489544 # SOLV-1004-TIP3-H1-HT - 3443 1004 18 0.417 15.5893770923 10.3970575584 -18.9293736586 # SOLV-1004-TIP3-H2-HT - 3444 1005 60 -0.834 15.4230333524 12.4353311933 -7.1318110036 # SOLV-1005-TIP3-OH2-OT - 3445 1005 18 0.417 15.5650237782 12.8028054209 -6.2402585804 # SOLV-1005-TIP3-H1-HT - 3446 1005 18 0.417 14.8707566611 11.6628477841 -6.9303280314 # SOLV-1005-TIP3-H2-HT - 3447 1006 60 -0.834 20.1369778393 11.2537886843 -5.3772144329 # SOLV-1006-TIP3-OH2-OT - 3448 1006 18 0.417 20.7471980139 10.5341061713 -5.1574141700 # SOLV-1006-TIP3-H1-HT - 3449 1006 18 0.417 19.6194630949 10.8372731421 -6.0916118478 # SOLV-1006-TIP3-H2-HT - 3450 1007 60 -0.834 23.8652812641 11.1618527959 -23.3090579609 # SOLV-1007-TIP3-OH2-OT - 3451 1007 18 0.417 23.4829702624 10.2627660512 -23.4591702991 # SOLV-1007-TIP3-H1-HT - 3452 1007 18 0.417 24.5861999496 11.1157012631 -23.9812092123 # SOLV-1007-TIP3-H2-HT - 3453 1008 60 -0.834 15.0937809553 6.2607772619 -5.7533396914 # SOLV-1008-TIP3-OH2-OT - 3454 1008 18 0.417 14.7142120065 5.3802073079 -5.6095499042 # SOLV-1008-TIP3-H1-HT - 3455 1008 18 0.417 14.4137162288 6.6407746748 -6.3556685772 # SOLV-1008-TIP3-H2-HT - 3456 1009 60 -0.834 19.6391037182 6.0243207056 -23.3546762091 # SOLV-1009-TIP3-OH2-OT - 3457 1009 18 0.417 19.7847886727 5.7601587030 -22.4218546256 # SOLV-1009-TIP3-H1-HT - 3458 1009 18 0.417 20.1738000662 5.3444463526 -23.7894095377 # SOLV-1009-TIP3-H2-HT - 3459 1010 60 -0.834 21.8572966723 6.2622743744 -6.2004564814 # SOLV-1010-TIP3-OH2-OT - 3460 1010 18 0.417 21.5444931783 6.7612897606 -6.9931299375 # SOLV-1010-TIP3-H1-HT - 3461 1010 18 0.417 21.7827533068 5.3350276127 -6.5019045404 # SOLV-1010-TIP3-H2-HT - 3462 1011 60 -0.834 15.8140542714 3.1713202121 -6.0579018712 # SOLV-1011-TIP3-OH2-OT - 3463 1011 18 0.417 16.6925401808 3.2844511440 -6.4010430678 # SOLV-1011-TIP3-H1-HT - 3464 1011 18 0.417 15.9095230573 3.4723743959 -5.1257335065 # SOLV-1011-TIP3-H2-HT - 3465 1012 60 -0.834 20.3710469658 4.5834060792 -21.0918469139 # SOLV-1012-TIP3-OH2-OT - 3466 1012 18 0.417 19.8888039491 4.1815745520 -20.3398101538 # SOLV-1012-TIP3-H1-HT - 3467 1012 18 0.417 20.6969889151 3.8028333958 -21.5783357484 # SOLV-1012-TIP3-H2-HT - 3468 1013 60 -0.834 20.0230459222 2.4797355516 -8.6994225497 # SOLV-1013-TIP3-OH2-OT - 3469 1013 18 0.417 19.2211403820 3.0370907104 -8.8108522148 # SOLV-1013-TIP3-H1-HT - 3470 1013 18 0.417 20.6867382514 2.9559653833 -9.2507547116 # SOLV-1013-TIP3-H2-HT - 3471 1014 60 -0.834 21.3282908731 2.8019299455 -23.0879240324 # SOLV-1014-TIP3-OH2-OT - 3472 1014 18 0.417 21.1673129665 2.9330372459 -24.0439889442 # SOLV-1014-TIP3-H1-HT - 3473 1014 18 0.417 22.1755488797 2.3310199986 -23.1380525247 # SOLV-1014-TIP3-H2-HT - 3474 1015 60 -0.834 20.3336370312 -0.0610185461 -7.8144884544 # SOLV-1015-TIP3-OH2-OT - 3475 1015 18 0.417 20.3472492020 -0.7483920502 -8.5140731554 # SOLV-1015-TIP3-H1-HT - 3476 1015 18 0.417 20.1826952608 0.7660081606 -8.3251965819 # SOLV-1015-TIP3-H2-HT - 3477 1016 60 -0.834 20.5209568435 -1.9086053710 -9.9381313592 # SOLV-1016-TIP3-OH2-OT - 3478 1016 18 0.417 21.0795224356 -1.4151566123 -10.5836376913 # SOLV-1016-TIP3-H1-HT - 3479 1016 18 0.417 19.6755990539 -1.9616572859 -10.4329612631 # SOLV-1016-TIP3-H2-HT - 3480 1017 60 -0.834 22.0561430351 3.6568586478 -9.9935440719 # SOLV-1017-TIP3-OH2-OT - 3481 1017 18 0.417 22.5534152191 3.1066124796 -10.6120518183 # SOLV-1017-TIP3-H1-HT - 3482 1017 18 0.417 21.7717159334 4.4152079179 -10.5451106073 # SOLV-1017-TIP3-H2-HT - 3483 1018 60 -0.834 18.5460474595 0.5146092197 -5.7230042874 # SOLV-1018-TIP3-OH2-OT - 3484 1018 18 0.417 17.8625767442 -0.1262992181 -5.9921519984 # SOLV-1018-TIP3-H1-HT - 3485 1018 18 0.417 19.1159926948 0.5329931276 -6.5143636894 # SOLV-1018-TIP3-H2-HT - 3486 1019 60 -0.834 21.5781646330 -4.4564488783 -9.8416554426 # SOLV-1019-TIP3-OH2-OT - 3487 1019 18 0.417 21.1626456089 -3.5673129626 -9.8535986731 # SOLV-1019-TIP3-H1-HT - 3488 1019 18 0.417 20.8731241863 -5.0037057443 -10.2415915224 # SOLV-1019-TIP3-H2-HT - 3489 1020 60 -0.834 22.6373114424 -0.0426379480 -6.3573459901 # SOLV-1020-TIP3-OH2-OT - 3490 1020 18 0.417 22.3573936613 -0.3626434739 -5.4861166640 # SOLV-1020-TIP3-H1-HT - 3491 1020 18 0.417 21.7766259210 -0.0933880913 -6.8239178381 # SOLV-1020-TIP3-H2-HT - 3492 1021 60 -0.834 16.6632379125 -1.4702933874 -6.0297826559 # SOLV-1021-TIP3-OH2-OT - 3493 1021 18 0.417 16.6363316702 -2.2402481229 -6.6394984905 # SOLV-1021-TIP3-H1-HT - 3494 1021 18 0.417 16.9419567495 -1.9321160944 -5.2051921957 # SOLV-1021-TIP3-H2-HT - 3495 1022 60 -0.834 21.5820370279 -5.0218678016 -7.1196652919 # SOLV-1022-TIP3-OH2-OT - 3496 1022 18 0.417 21.8800986827 -5.9360390295 -7.1569298235 # SOLV-1022-TIP3-H1-HT - 3497 1022 18 0.417 21.5997903716 -4.7786028290 -8.0688115433 # SOLV-1022-TIP3-H2-HT - 3498 1023 60 -0.834 21.9624157359 -3.4869921639 -4.8711334602 # SOLV-1023-TIP3-OH2-OT - 3499 1023 18 0.417 21.8767243886 -3.9961574778 -5.7095139854 # SOLV-1023-TIP3-H1-HT - 3500 1023 18 0.417 21.3507771852 -2.7394455570 -5.0349121883 # SOLV-1023-TIP3-H2-HT - 3501 1024 60 -0.834 21.7593348173 13.4436442068 -21.8031597730 # SOLV-1024-TIP3-OH2-OT - 3502 1024 18 0.417 22.6263810306 13.0908013608 -22.0524429892 # SOLV-1024-TIP3-H1-HT - 3503 1024 18 0.417 21.9714053155 14.2964261838 -21.4097746752 # SOLV-1024-TIP3-H2-HT - 3504 1025 60 -0.834 15.2253453077 8.2437529421 -22.3057162619 # SOLV-1025-TIP3-OH2-OT - 3505 1025 18 0.417 16.1998171697 8.3176860004 -22.2185453733 # SOLV-1025-TIP3-H1-HT - 3506 1025 18 0.417 15.1442194190 7.4662855109 -22.8695534122 # SOLV-1025-TIP3-H2-HT - 3507 1026 60 -0.834 14.1056395221 13.2266144313 -17.2236922240 # SOLV-1026-TIP3-OH2-OT - 3508 1026 18 0.417 13.4804314918 12.8686424609 -17.8960291067 # SOLV-1026-TIP3-H1-HT - 3509 1026 18 0.417 14.2544792221 12.4231657420 -16.6800720397 # SOLV-1026-TIP3-H2-HT - 3510 1027 60 -0.834 14.6242030304 11.0774410699 -15.5863601641 # SOLV-1027-TIP3-OH2-OT - 3511 1027 18 0.417 14.2473757349 10.3385055690 -15.0707734550 # SOLV-1027-TIP3-H1-HT - 3512 1027 18 0.417 15.0579530139 11.5646866656 -14.8647767188 # SOLV-1027-TIP3-H2-HT - 3513 1028 60 -0.834 14.5213783634 4.5306013548 -13.0371414368 # SOLV-1028-TIP3-OH2-OT - 3514 1028 18 0.417 14.6330463633 4.3275992633 -13.9888107922 # SOLV-1028-TIP3-H1-HT - 3515 1028 18 0.417 15.4179161942 4.3061765637 -12.6936262198 # SOLV-1028-TIP3-H2-HT - 3516 1029 60 -0.834 14.3559310232 -0.2167769960 -6.6418189951 # SOLV-1029-TIP3-OH2-OT - 3517 1029 18 0.417 15.2467825313 -0.6098631907 -6.7185901798 # SOLV-1029-TIP3-H1-HT - 3518 1029 18 0.417 13.7957596795 -1.0229713743 -6.6588822077 # SOLV-1029-TIP3-H2-HT - 3519 1030 60 -0.834 15.4792605343 -1.7959749048 -14.1109634067 # SOLV-1030-TIP3-OH2-OT - 3520 1030 18 0.417 15.9436723532 -2.6542906236 -14.0383221923 # SOLV-1030-TIP3-H1-HT - 3521 1030 18 0.417 16.1557702987 -1.1862308965 -13.7699077591 # SOLV-1030-TIP3-H2-HT - 3522 1031 60 -0.834 13.6216822850 1.0102679335 -13.2287696829 # SOLV-1031-TIP3-OH2-OT - 3523 1031 18 0.417 14.3641958476 1.1037687123 -13.8562689255 # SOLV-1031-TIP3-H1-HT - 3524 1031 18 0.417 13.8210805602 1.6923900042 -12.5759304506 # SOLV-1031-TIP3-H2-HT - 3525 1032 60 -0.834 14.2130950505 -2.7987113676 -19.1481987130 # SOLV-1032-TIP3-OH2-OT - 3526 1032 18 0.417 13.2562366750 -2.7339593233 -18.9778006420 # SOLV-1032-TIP3-H1-HT - 3527 1032 18 0.417 14.3755535068 -2.0117243845 -19.7043501297 # SOLV-1032-TIP3-H2-HT - 3528 1033 60 -0.834 14.3156746030 -3.9220949191 -10.7516480677 # SOLV-1033-TIP3-OH2-OT - 3529 1033 18 0.417 13.6042999549 -4.0633027041 -10.0921265397 # SOLV-1033-TIP3-H1-HT - 3530 1033 18 0.417 13.8591883480 -3.3107416415 -11.3635406825 # SOLV-1033-TIP3-H2-HT - 3531 1034 60 -0.834 16.3773364918 9.2765289552 -6.5959537403 # SOLV-1034-TIP3-OH2-OT - 3532 1034 18 0.417 15.5234107039 9.5643827424 -6.9712940931 # SOLV-1034-TIP3-H1-HT - 3533 1034 18 0.417 16.1505634707 9.2091951666 -5.6608829902 # SOLV-1034-TIP3-H2-HT - 3534 1035 60 -0.834 19.4095390405 10.4221897211 -10.2015095048 # SOLV-1035-TIP3-OH2-OT - 3535 1035 18 0.417 19.1845168814 11.3450464816 -10.4426217739 # SOLV-1035-TIP3-H1-HT - 3536 1035 18 0.417 20.3441197340 10.4301296473 -10.4991986215 # SOLV-1035-TIP3-H2-HT - 3537 1036 60 -0.834 16.6552956699 13.3891883196 -10.0302512437 # SOLV-1036-TIP3-OH2-OT - 3538 1036 18 0.417 15.8242676657 13.8160488065 -10.2504595327 # SOLV-1036-TIP3-H1-HT - 3539 1036 18 0.417 16.7010802072 13.5684213890 -9.0732937464 # SOLV-1036-TIP3-H2-HT - 3540 1037 60 -0.834 19.2227862718 13.0695828222 -10.9453418161 # SOLV-1037-TIP3-OH2-OT - 3541 1037 18 0.417 18.3057679180 13.2414022819 -10.6366613240 # SOLV-1037-TIP3-H1-HT - 3542 1037 18 0.417 19.2544437657 13.6188207212 -11.7546379906 # SOLV-1037-TIP3-H2-HT - 3543 1038 60 -0.834 23.4735745130 12.6713338157 -12.1918046213 # SOLV-1038-TIP3-OH2-OT - 3544 1038 18 0.417 23.1286201317 13.1358454816 -12.9708065438 # SOLV-1038-TIP3-H1-HT - 3545 1038 18 0.417 23.8759718982 13.4057978492 -11.6884172427 # SOLV-1038-TIP3-H2-HT - 3546 1039 60 -0.834 16.0706063283 12.0576117659 -13.2994610845 # SOLV-1039-TIP3-OH2-OT - 3547 1039 18 0.417 16.0976715317 11.4909600206 -12.4948490857 # SOLV-1039-TIP3-H1-HT - 3548 1039 18 0.417 16.8914386376 11.7280386336 -13.7311237515 # SOLV-1039-TIP3-H2-HT - 3549 1040 60 -0.834 18.1840993029 10.8625355410 -14.4507053144 # SOLV-1040-TIP3-OH2-OT - 3550 1040 18 0.417 18.0527244909 9.9242395824 -14.1766960311 # SOLV-1040-TIP3-H1-HT - 3551 1040 18 0.417 19.0795981578 11.0259666806 -14.0752597395 # SOLV-1040-TIP3-H2-HT - 3552 1041 60 -0.834 20.7332262196 11.0541834021 -13.4635832612 # SOLV-1041-TIP3-OH2-OT - 3553 1041 18 0.417 20.8435687725 10.1103683508 -13.6953244908 # SOLV-1041-TIP3-H1-HT - 3554 1041 18 0.417 21.1583199109 11.0372575581 -12.5768336026 # SOLV-1041-TIP3-H2-HT - 3555 1042 60 -0.834 16.5792232327 -4.5208812038 -16.9841591392 # SOLV-1042-TIP3-OH2-OT - 3556 1042 18 0.417 15.6487177407 -4.7316817842 -17.2263029177 # SOLV-1042-TIP3-H1-HT - 3557 1042 18 0.417 16.9805464397 -5.4137618056 -17.0613660807 # SOLV-1042-TIP3-H2-HT - 3558 1043 60 -0.834 15.1777095229 -4.5987292724 -20.9628169427 # SOLV-1043-TIP3-OH2-OT - 3559 1043 18 0.417 15.8614364045 -3.9896050969 -21.3173306098 # SOLV-1043-TIP3-H1-HT - 3560 1043 18 0.417 14.8144468124 -4.0461551737 -20.2327757852 # SOLV-1043-TIP3-H2-HT - 3561 1044 60 -0.834 21.1847934073 -4.7556009459 -16.8483659837 # SOLV-1044-TIP3-OH2-OT - 3562 1044 18 0.417 22.1075925850 -4.5395045525 -16.9984274852 # SOLV-1044-TIP3-H1-HT - 3563 1044 18 0.417 21.1964706988 -4.8402554138 -15.8686718525 # SOLV-1044-TIP3-H2-HT - 3564 1045 60 -0.834 15.4704845336 11.6165355336 -20.2050453781 # SOLV-1045-TIP3-OH2-OT - 3565 1045 18 0.417 14.7145147459 11.5579631696 -20.8189137583 # SOLV-1045-TIP3-H1-HT - 3566 1045 18 0.417 15.5361896782 12.5873406337 -20.1303792636 # SOLV-1045-TIP3-H2-HT - 3567 1046 60 -0.834 17.0117243650 -2.8455995110 -22.0639680437 # SOLV-1046-TIP3-OH2-OT - 3568 1046 18 0.417 17.2977359105 -3.2660599318 -22.8988677754 # SOLV-1046-TIP3-H1-HT - 3569 1046 18 0.417 17.8553227156 -2.4898961448 -21.7141801073 # SOLV-1046-TIP3-H2-HT - 3570 1047 60 -0.834 21.9295896716 -2.5579269669 -20.0803956415 # SOLV-1047-TIP3-OH2-OT - 3571 1047 18 0.417 21.8371675742 -3.0977704227 -19.2838160164 # SOLV-1047-TIP3-H1-HT - 3572 1047 18 0.417 22.3098351887 -1.7402208564 -19.6933031767 # SOLV-1047-TIP3-H2-HT - 3573 1048 60 -0.834 16.5076950815 -3.8627853344 -7.4142061805 # SOLV-1048-TIP3-OH2-OT - 3574 1048 18 0.417 15.9330104016 -4.6000944602 -7.1162572546 # SOLV-1048-TIP3-H1-HT - 3575 1048 18 0.417 17.3315564893 -4.0945616466 -6.9367561677 # SOLV-1048-TIP3-H2-HT - 3576 1049 60 -0.834 18.5221420887 -4.5346438239 -5.6073107407 # SOLV-1049-TIP3-OH2-OT - 3577 1049 18 0.417 19.4012781117 -4.8633170244 -5.8549087325 # SOLV-1049-TIP3-H1-HT - 3578 1049 18 0.417 18.1300969793 -5.3340242653 -5.1931825057 # SOLV-1049-TIP3-H2-HT - 3579 1050 60 -0.834 16.7514676088 12.4943035261 -23.1314217200 # SOLV-1050-TIP3-OH2-OT - 3580 1050 18 0.417 16.5493222386 12.3854175814 -22.1905283943 # SOLV-1050-TIP3-H1-HT - 3581 1050 18 0.417 17.3638962945 11.7647876262 -23.3057017395 # SOLV-1050-TIP3-H2-HT - 3582 1051 60 -0.834 -12.1991877405 23.8132536262 -17.2423699543 # SOLV-1051-TIP3-OH2-OT - 3583 1051 18 0.417 -12.7555367967 24.6200884055 -17.2528414574 # SOLV-1051-TIP3-H1-HT - 3584 1051 18 0.417 -12.7165062360 23.2813784083 -17.8827566158 # SOLV-1051-TIP3-H2-HT - 3585 1052 60 -0.834 -12.6374951324 22.7957235637 -13.5108257938 # SOLV-1052-TIP3-OH2-OT - 3586 1052 18 0.417 -12.8206301711 22.5747755828 -12.5705742842 # SOLV-1052-TIP3-H1-HT - 3587 1052 18 0.417 -13.2170278328 22.1382311669 -13.9332666948 # SOLV-1052-TIP3-H2-HT - 3588 1053 60 -0.834 -20.9306216030 22.4324345588 -12.0827575095 # SOLV-1053-TIP3-OH2-OT - 3589 1053 18 0.417 -20.9121105295 21.6160039693 -11.5482027820 # SOLV-1053-TIP3-H1-HT - 3590 1053 18 0.417 -20.1582835268 22.8897271483 -11.7267146091 # SOLV-1053-TIP3-H2-HT - 3591 1054 60 -0.834 -23.0258729863 20.7127195081 -17.8988118417 # SOLV-1054-TIP3-OH2-OT - 3592 1054 18 0.417 -23.3106181606 21.5099588212 -17.4324534047 # SOLV-1054-TIP3-H1-HT - 3593 1054 18 0.417 -23.8294398143 20.4124323086 -18.3380880559 # SOLV-1054-TIP3-H2-HT - 3594 1055 60 -0.834 -22.0870964116 22.5371070007 -15.5681297354 # SOLV-1055-TIP3-OH2-OT - 3595 1055 18 0.417 -22.1327466711 21.6056238041 -15.2644624350 # SOLV-1055-TIP3-H1-HT - 3596 1055 18 0.417 -21.1978246183 22.5444144460 -15.9529875843 # SOLV-1055-TIP3-H2-HT - 3597 1056 60 -0.834 -5.8946761133 16.8763872517 -12.0466538616 # SOLV-1056-TIP3-OH2-OT - 3598 1056 18 0.417 -5.6868209479 17.5469430187 -11.3605036700 # SOLV-1056-TIP3-H1-HT - 3599 1056 18 0.417 -5.3925231881 17.2190546206 -12.8053144817 # SOLV-1056-TIP3-H2-HT - 3600 1057 60 -0.834 -11.5448110747 19.7440179172 -12.8904728394 # SOLV-1057-TIP3-OH2-OT - 3601 1057 18 0.417 -11.2875985795 18.8157614497 -12.7394954188 # SOLV-1057-TIP3-H1-HT - 3602 1057 18 0.417 -11.7527916395 19.7211984378 -13.8433474235 # SOLV-1057-TIP3-H2-HT - 3603 1058 60 -0.834 -18.0835055608 17.8121379848 -15.5262976177 # SOLV-1058-TIP3-OH2-OT - 3604 1058 18 0.417 -18.0367181953 18.6735957178 -15.9907984915 # SOLV-1058-TIP3-H1-HT - 3605 1058 18 0.417 -18.6230045213 17.2960487331 -16.1600390594 # SOLV-1058-TIP3-H2-HT - 3606 1059 60 -0.834 -10.3661454177 18.0380774531 -17.2327973127 # SOLV-1059-TIP3-OH2-OT - 3607 1059 18 0.417 -9.8729521625 17.7157073475 -16.4409292619 # SOLV-1059-TIP3-H1-HT - 3608 1059 18 0.417 -9.6448058597 18.4610977154 -17.7326065851 # SOLV-1059-TIP3-H2-HT - 3609 1060 60 -0.834 -21.8633497335 19.9391341426 -14.8508645681 # SOLV-1060-TIP3-OH2-OT - 3610 1060 18 0.417 -21.1328224339 19.4936494571 -14.3743701797 # SOLV-1060-TIP3-H1-HT - 3611 1060 18 0.417 -21.6545679662 19.6621016684 -15.7659396822 # SOLV-1060-TIP3-H2-HT - 3612 1061 60 -0.834 -16.7988850595 21.7469402826 -15.1611418272 # SOLV-1061-TIP3-OH2-OT - 3613 1061 18 0.417 -15.9781919253 21.2642736518 -14.9180066452 # SOLV-1061-TIP3-H1-HT - 3614 1061 18 0.417 -17.2083378551 21.1125876660 -15.7921077230 # SOLV-1061-TIP3-H2-HT - 3615 1062 60 -0.834 -5.4374867363 18.4504394460 -9.8056391996 # SOLV-1062-TIP3-OH2-OT - 3616 1062 18 0.417 -6.1421282896 19.1127530574 -9.9607864356 # SOLV-1062-TIP3-H1-HT - 3617 1062 18 0.417 -5.1893577704 18.6484562632 -8.8792756806 # SOLV-1062-TIP3-H2-HT - 3618 1063 60 -0.834 -19.4443843888 16.7732041003 -11.4314284313 # SOLV-1063-TIP3-OH2-OT - 3619 1063 18 0.417 -19.7346394568 17.4184989679 -12.1021256870 # SOLV-1063-TIP3-H1-HT - 3620 1063 18 0.417 -20.1415851763 16.8806903704 -10.7449939577 # SOLV-1063-TIP3-H2-HT - 3621 1064 60 -0.834 -9.1427331196 17.4721831633 -14.8700998451 # SOLV-1064-TIP3-OH2-OT - 3622 1064 18 0.417 -9.7352439183 17.1635296689 -14.1657330112 # SOLV-1064-TIP3-H1-HT - 3623 1064 18 0.417 -8.5519355350 18.0741356972 -14.3658434743 # SOLV-1064-TIP3-H2-HT - 3624 1065 60 -0.834 -19.7963570621 18.5919362318 -13.5278411963 # SOLV-1065-TIP3-OH2-OT - 3625 1065 18 0.417 -19.2057237805 19.1762182911 -13.0026893723 # SOLV-1065-TIP3-H1-HT - 3626 1065 18 0.417 -19.1446054646 18.2312919333 -14.1724069848 # SOLV-1065-TIP3-H2-HT - 3627 1066 60 -0.834 -8.4519281766 15.8505065238 -11.3570318794 # SOLV-1066-TIP3-OH2-OT - 3628 1066 18 0.417 -9.1313105301 16.4250220285 -11.7400493188 # SOLV-1066-TIP3-H1-HT - 3629 1066 18 0.417 -7.6308867419 16.2075264102 -11.7575621839 # SOLV-1066-TIP3-H2-HT - 3630 1067 60 -0.834 -15.8305287504 13.8300869416 -13.9884719161 # SOLV-1067-TIP3-OH2-OT - 3631 1067 18 0.417 -16.1558693777 12.9074284760 -13.9721111474 # SOLV-1067-TIP3-H1-HT - 3632 1067 18 0.417 -16.6184764689 14.2992276526 -13.6334090196 # SOLV-1067-TIP3-H2-HT - 3633 1068 60 -0.834 -13.4886634998 22.7172210057 -19.4060643799 # SOLV-1068-TIP3-OH2-OT - 3634 1068 18 0.417 -14.2724156897 23.1152595455 -19.8089051917 # SOLV-1068-TIP3-H1-HT - 3635 1068 18 0.417 -12.8500214268 22.7280781565 -20.1432416594 # SOLV-1068-TIP3-H2-HT - 3636 1069 60 -0.834 -13.3664610087 21.3913961632 -22.4151191861 # SOLV-1069-TIP3-OH2-OT - 3637 1069 18 0.417 -12.5998233052 21.5578118029 -21.8360295675 # SOLV-1069-TIP3-H1-HT - 3638 1069 18 0.417 -12.9499271018 21.0474958696 -23.2127727676 # SOLV-1069-TIP3-H2-HT - 3639 1070 60 -0.834 -6.6238277216 22.8453908473 -11.1418611835 # SOLV-1070-TIP3-OH2-OT - 3640 1070 18 0.417 -7.2831522553 22.9659268868 -11.8495614943 # SOLV-1070-TIP3-H1-HT - 3641 1070 18 0.417 -5.7914809585 22.8682054454 -11.6674828995 # SOLV-1070-TIP3-H2-HT - 3642 1071 60 -0.834 -9.9879617594 22.8068986322 -18.5511356633 # SOLV-1071-TIP3-OH2-OT - 3643 1071 18 0.417 -10.6262051552 23.0464835764 -17.8459341258 # SOLV-1071-TIP3-H1-HT - 3644 1071 18 0.417 -9.2637730005 22.3903313511 -18.0306728072 # SOLV-1071-TIP3-H2-HT - 3645 1072 60 -0.834 -10.0326965960 21.0846240475 -9.2746944679 # SOLV-1072-TIP3-OH2-OT - 3646 1072 18 0.417 -10.0760090970 21.7639079085 -8.5606538296 # SOLV-1072-TIP3-H1-HT - 3647 1072 18 0.417 -10.4334400874 21.5758537222 -10.0120971259 # SOLV-1072-TIP3-H2-HT - 3648 1073 60 -0.834 -19.1595780087 22.9842711991 -16.5122953981 # SOLV-1073-TIP3-OH2-OT - 3649 1073 18 0.417 -18.8812048560 22.8611689754 -17.4436569913 # SOLV-1073-TIP3-H1-HT - 3650 1073 18 0.417 -18.3191865352 22.8029067518 -16.0556429481 # SOLV-1073-TIP3-H2-HT - 3651 1074 60 -0.834 -17.8868927277 22.4476893089 -12.7743935347 # SOLV-1074-TIP3-OH2-OT - 3652 1074 18 0.417 -17.5126904869 22.2282741672 -13.6567985557 # SOLV-1074-TIP3-H1-HT - 3653 1074 18 0.417 -17.9540357469 23.4236187468 -12.8264821812 # SOLV-1074-TIP3-H2-HT - 3654 1075 60 -0.834 -11.1942076503 22.2351481731 -20.9255085370 # SOLV-1075-TIP3-OH2-OT - 3655 1075 18 0.417 -10.7065201332 22.5351584665 -20.1249570294 # SOLV-1075-TIP3-H1-HT - 3656 1075 18 0.417 -10.6041435518 22.5696205619 -21.6443896363 # SOLV-1075-TIP3-H2-HT - 3657 1076 60 -0.834 -19.8873627956 23.0921500170 -9.1850624709 # SOLV-1076-TIP3-OH2-OT - 3658 1076 18 0.417 -19.9770629185 23.9705991308 -8.7864681530 # SOLV-1076-TIP3-H1-HT - 3659 1076 18 0.417 -20.8384959029 22.8365720374 -9.2270894441 # SOLV-1076-TIP3-H2-HT - 3660 1077 60 -0.834 -7.2251454810 13.8984603419 -21.0174586933 # SOLV-1077-TIP3-OH2-OT - 3661 1077 18 0.417 -8.1269415498 14.1646053378 -20.7464484782 # SOLV-1077-TIP3-H1-HT - 3662 1077 18 0.417 -6.8670314195 14.7393194462 -21.3653261664 # SOLV-1077-TIP3-H2-HT - 3663 1078 60 -0.834 -19.2321522265 22.8284166016 -19.3285552488 # SOLV-1078-TIP3-OH2-OT - 3664 1078 18 0.417 -19.6014960159 23.5617877808 -19.8351980530 # SOLV-1078-TIP3-H1-HT - 3665 1078 18 0.417 -19.8433521811 22.1054980227 -19.5170924124 # SOLV-1078-TIP3-H2-HT - 3666 1079 60 -0.834 -8.0264014766 20.0293820991 -7.4366082880 # SOLV-1079-TIP3-OH2-OT - 3667 1079 18 0.417 -8.8282502678 20.2271881465 -7.9413447296 # SOLV-1079-TIP3-H1-HT - 3668 1079 18 0.417 -8.0200163248 19.0517877966 -7.4465206312 # SOLV-1079-TIP3-H2-HT - 3669 1080 60 -0.834 -18.2702283047 14.8695034190 -13.0524366085 # SOLV-1080-TIP3-OH2-OT - 3670 1080 18 0.417 -19.0785576913 14.7891886810 -13.6059908065 # SOLV-1080-TIP3-H1-HT - 3671 1080 18 0.417 -18.5656833667 15.5871461108 -12.4538518545 # SOLV-1080-TIP3-H2-HT - 3672 1081 60 -0.834 -13.4999881688 14.5312763412 -9.6993567912 # SOLV-1081-TIP3-OH2-OT - 3673 1081 18 0.417 -13.0250481484 14.0586739258 -8.9821338939 # SOLV-1081-TIP3-H1-HT - 3674 1081 18 0.417 -14.4376815923 14.4232465545 -9.4438822161 # SOLV-1081-TIP3-H2-HT - 3675 1082 60 -0.834 -10.5675239898 18.3853519482 -9.0690703492 # SOLV-1082-TIP3-OH2-OT - 3676 1082 18 0.417 -11.2053558337 18.3233313732 -8.3218285318 # SOLV-1082-TIP3-H1-HT - 3677 1082 18 0.417 -10.5259809283 19.3521916855 -9.2203963470 # SOLV-1082-TIP3-H2-HT - 3678 1083 60 -0.834 -9.4294668413 22.9154872732 -22.8713932918 # SOLV-1083-TIP3-OH2-OT - 3679 1083 18 0.417 -8.9809280001 23.0136629233 -23.7332389673 # SOLV-1083-TIP3-H1-HT - 3680 1083 18 0.417 -8.7745957128 23.4040857854 -22.3305987153 # SOLV-1083-TIP3-H2-HT - 3681 1084 60 -0.834 -13.7663121915 17.3567742011 -22.4808726982 # SOLV-1084-TIP3-OH2-OT - 3682 1084 18 0.417 -14.3058524506 17.1295903832 -21.7037083545 # SOLV-1084-TIP3-H1-HT - 3683 1084 18 0.417 -14.3208685439 17.0003240433 -23.1908257939 # SOLV-1084-TIP3-H2-HT - 3684 1085 60 -0.834 -18.1436052223 19.9474895720 -11.7937250647 # SOLV-1085-TIP3-OH2-OT - 3685 1085 18 0.417 -18.8834036933 20.0366383880 -11.1533986051 # SOLV-1085-TIP3-H1-HT - 3686 1085 18 0.417 -18.0400544281 20.8825253460 -12.0868794138 # SOLV-1085-TIP3-H2-HT - 3687 1086 60 -0.834 -18.1054518713 20.1189421213 -16.9603341167 # SOLV-1086-TIP3-OH2-OT - 3688 1086 18 0.417 -19.0814013335 20.0476848197 -17.0698651582 # SOLV-1086-TIP3-H1-HT - 3689 1086 18 0.417 -17.8313644468 19.8109130430 -17.8526366003 # SOLV-1086-TIP3-H2-HT - 3690 1087 60 -0.834 -12.7358623157 20.3477458531 -18.1726197934 # SOLV-1087-TIP3-OH2-OT - 3691 1087 18 0.417 -13.0197297100 21.1723713534 -18.6195344679 # SOLV-1087-TIP3-H1-HT - 3692 1087 18 0.417 -12.0203040350 20.0314277745 -18.7616845851 # SOLV-1087-TIP3-H2-HT - 3693 1088 60 -0.834 -13.5713296040 20.6332847348 -6.9727202391 # SOLV-1088-TIP3-OH2-OT - 3694 1088 18 0.417 -14.0666215315 19.8757771865 -6.5908785444 # SOLV-1088-TIP3-H1-HT - 3695 1088 18 0.417 -12.7055203679 20.5203858284 -6.5413689448 # SOLV-1088-TIP3-H2-HT - 3696 1089 60 -0.834 -11.9871991955 19.7214745280 -15.6009057907 # SOLV-1089-TIP3-OH2-OT - 3697 1089 18 0.417 -12.3601057023 20.1550408909 -16.3982064502 # SOLV-1089-TIP3-H1-HT - 3698 1089 18 0.417 -11.4602509692 19.0338448910 -16.0554486385 # SOLV-1089-TIP3-H2-HT - 3699 1090 60 -0.834 -20.4481117775 20.1614621128 -10.3577248615 # SOLV-1090-TIP3-OH2-OT - 3700 1090 18 0.417 -20.5117940641 20.5985331152 -9.4982661321 # SOLV-1090-TIP3-H1-HT - 3701 1090 18 0.417 -21.0054635089 19.3784351813 -10.2238298490 # SOLV-1090-TIP3-H2-HT - 3702 1091 60 -0.834 -16.6874247746 17.0197307322 -23.5158870352 # SOLV-1091-TIP3-OH2-OT - 3703 1091 18 0.417 -17.2372179383 17.1202251516 -22.7192201365 # SOLV-1091-TIP3-H1-HT - 3704 1091 18 0.417 -17.2856646092 17.3706420667 -24.2058113053 # SOLV-1091-TIP3-H2-HT - 3705 1092 60 -0.834 -23.1152823685 17.6282529388 -16.6364457312 # SOLV-1092-TIP3-OH2-OT - 3706 1092 18 0.417 -22.8644802316 17.4878852678 -15.6943298072 # SOLV-1092-TIP3-H1-HT - 3707 1092 18 0.417 -22.7838430833 16.8114669503 -17.0279762337 # SOLV-1092-TIP3-H2-HT - 3708 1093 60 -0.834 -22.2713564962 18.2921758269 -20.3136606670 # SOLV-1093-TIP3-OH2-OT - 3709 1093 18 0.417 -21.6513418720 18.7642168321 -20.9013597459 # SOLV-1093-TIP3-H1-HT - 3710 1093 18 0.417 -23.0141189538 18.1452791954 -20.9240931114 # SOLV-1093-TIP3-H2-HT - 3711 1094 60 -0.834 -12.9171566963 21.4371627708 -11.1693296771 # SOLV-1094-TIP3-OH2-OT - 3712 1094 18 0.417 -12.3531598997 20.8875357002 -11.7612452209 # SOLV-1094-TIP3-H1-HT - 3713 1094 18 0.417 -13.2022832022 20.7498829866 -10.5348025151 # SOLV-1094-TIP3-H2-HT - 3714 1095 60 -0.834 -15.2879317973 17.4614704215 -16.1213056838 # SOLV-1095-TIP3-OH2-OT - 3715 1095 18 0.417 -16.1772876167 17.5156564372 -15.7163409875 # SOLV-1095-TIP3-H1-HT - 3716 1095 18 0.417 -14.7643671261 17.0493972492 -15.4045863360 # SOLV-1095-TIP3-H2-HT - 3717 1096 60 -0.834 -20.6611582088 19.3563122440 -17.3677085082 # SOLV-1096-TIP3-OH2-OT - 3718 1096 18 0.417 -21.4846027398 19.6399242651 -17.8186784166 # SOLV-1096-TIP3-H1-HT - 3719 1096 18 0.417 -20.5819661996 18.4218424413 -17.6360234698 # SOLV-1096-TIP3-H2-HT - 3720 1097 60 -0.834 -17.4813230468 19.1348113030 -19.4055796342 # SOLV-1097-TIP3-OH2-OT - 3721 1097 18 0.417 -16.5083685078 19.1816106214 -19.3069888749 # SOLV-1097-TIP3-H1-HT - 3722 1097 18 0.417 -17.6568221369 19.6677613739 -20.2150175509 # SOLV-1097-TIP3-H2-HT - 3723 1098 60 -0.834 -11.1810595185 16.9708594189 -12.8814062834 # SOLV-1098-TIP3-OH2-OT - 3724 1098 18 0.417 -11.6481078995 16.9400714486 -12.0124334815 # SOLV-1098-TIP3-H1-HT - 3725 1098 18 0.417 -11.8796432825 16.6202084138 -13.4569244567 # SOLV-1098-TIP3-H2-HT - 3726 1099 60 -0.834 -18.2294899637 20.2483067317 -21.7520966083 # SOLV-1099-TIP3-OH2-OT - 3727 1099 18 0.417 -18.9681263979 20.1848553379 -22.3720597042 # SOLV-1099-TIP3-H1-HT - 3728 1099 18 0.417 -17.5278977689 20.6889687605 -22.2739038519 # SOLV-1099-TIP3-H2-HT - 3729 1100 60 -0.834 -14.4831255806 20.5200281126 -14.1653445369 # SOLV-1100-TIP3-OH2-OT - 3730 1100 18 0.417 -13.7790763750 19.9865931204 -14.5679907927 # SOLV-1100-TIP3-H1-HT - 3731 1100 18 0.417 -14.7670014055 19.9521551897 -13.4173716378 # SOLV-1100-TIP3-H2-HT - 3732 1101 60 -0.834 -19.6725668611 16.5883043891 -17.5287727078 # SOLV-1101-TIP3-OH2-OT - 3733 1101 18 0.417 -20.1874531519 15.7884639452 -17.2839236517 # SOLV-1101-TIP3-H1-HT - 3734 1101 18 0.417 -19.1622469094 16.2559533746 -18.2768921868 # SOLV-1101-TIP3-H2-HT - 3735 1102 60 -0.834 -15.5471117369 19.0689627501 -11.8701176644 # SOLV-1102-TIP3-OH2-OT - 3736 1102 18 0.417 -16.4428639934 19.4542124646 -11.7650578010 # SOLV-1102-TIP3-H1-HT - 3737 1102 18 0.417 -15.0988907363 19.3331249583 -11.0429324925 # SOLV-1102-TIP3-H2-HT - 3738 1103 60 -0.834 -11.0219655719 17.5207154016 -21.7156907140 # SOLV-1103-TIP3-OH2-OT - 3739 1103 18 0.417 -11.9285267430 17.5109648809 -22.0857049423 # SOLV-1103-TIP3-H1-HT - 3740 1103 18 0.417 -10.9795075549 18.3857603302 -21.2680623223 # SOLV-1103-TIP3-H2-HT - 3741 1104 60 -0.834 -10.7031267558 19.6410291821 -19.9827105060 # SOLV-1104-TIP3-OH2-OT - 3742 1104 18 0.417 -9.8015886248 19.5117834019 -19.6243967798 # SOLV-1104-TIP3-H1-HT - 3743 1104 18 0.417 -10.6609057348 20.5405377656 -20.3552125887 # SOLV-1104-TIP3-H2-HT - 3744 1105 60 -0.834 -22.5018370878 22.3399629142 -8.9879620684 # SOLV-1105-TIP3-OH2-OT - 3745 1105 18 0.417 -22.5201053726 22.1577901917 -8.0237476513 # SOLV-1105-TIP3-H1-HT - 3746 1105 18 0.417 -23.3570330362 22.0038570419 -9.2873177310 # SOLV-1105-TIP3-H2-HT - 3747 1106 60 -0.834 -15.9162082137 22.1716344783 -6.7192350505 # SOLV-1106-TIP3-OH2-OT - 3748 1106 18 0.417 -16.5268978701 21.8543431577 -7.4094580635 # SOLV-1106-TIP3-H1-HT - 3749 1106 18 0.417 -15.0721796452 21.7588084233 -6.9927486641 # SOLV-1106-TIP3-H2-HT - 3750 1107 60 -0.834 -6.0958767401 20.0200731705 -20.3884064691 # SOLV-1107-TIP3-OH2-OT - 3751 1107 18 0.417 -6.6123273383 19.8691376178 -21.2154097675 # SOLV-1107-TIP3-H1-HT - 3752 1107 18 0.417 -5.8593661176 20.9607388820 -20.5566245775 # SOLV-1107-TIP3-H2-HT - 3753 1108 60 -0.834 -9.9305249473 22.7834391941 -12.3814778675 # SOLV-1108-TIP3-OH2-OT - 3754 1108 18 0.417 -10.8187041065 22.8106799892 -12.7714543606 # SOLV-1108-TIP3-H1-HT - 3755 1108 18 0.417 -9.3682056717 22.8997446513 -13.1621007576 # SOLV-1108-TIP3-H2-HT - 3756 1109 60 -0.834 -21.8227623641 22.4291142527 -22.4795920954 # SOLV-1109-TIP3-OH2-OT - 3757 1109 18 0.417 -21.0814683566 23.0317366844 -22.3466187775 # SOLV-1109-TIP3-H1-HT - 3758 1109 18 0.417 -22.4857492068 22.9290556135 -21.9709289609 # SOLV-1109-TIP3-H2-HT - 3759 1110 60 -0.834 -21.2410981081 17.1965555926 -9.3543756955 # SOLV-1110-TIP3-OH2-OT - 3760 1110 18 0.417 -21.9019950812 17.6594373495 -8.7957551756 # SOLV-1110-TIP3-H1-HT - 3761 1110 18 0.417 -21.1693210963 16.3584928410 -8.8568976903 # SOLV-1110-TIP3-H2-HT - 3762 1111 60 -0.834 -12.4747387706 16.9853579230 -10.4959961876 # SOLV-1111-TIP3-OH2-OT - 3763 1111 18 0.417 -11.7760494946 17.2640349963 -9.8731699455 # SOLV-1111-TIP3-H1-HT - 3764 1111 18 0.417 -12.7993612452 16.1439780180 -10.1105147608 # SOLV-1111-TIP3-H2-HT - 3765 1112 60 -0.834 -11.7333057492 16.4430626459 -19.0942100987 # SOLV-1112-TIP3-OH2-OT - 3766 1112 18 0.417 -11.5519341224 16.8909477610 -19.9427287341 # SOLV-1112-TIP3-H1-HT - 3767 1112 18 0.417 -11.2813324565 17.0371099779 -18.4555327498 # SOLV-1112-TIP3-H2-HT - 3768 1113 60 -0.834 -14.8890630308 18.6891168312 -18.5578472416 # SOLV-1113-TIP3-OH2-OT - 3769 1113 18 0.417 -14.1165016033 19.2703290999 -18.3919658388 # SOLV-1113-TIP3-H1-HT - 3770 1113 18 0.417 -15.0523183325 18.3475796087 -17.6492172112 # SOLV-1113-TIP3-H2-HT - 3771 1114 60 -0.834 -13.9219102587 19.4840198279 -9.5688364541 # SOLV-1114-TIP3-OH2-OT - 3772 1114 18 0.417 -13.7964851931 19.7820862747 -8.6459718309 # SOLV-1114-TIP3-H1-HT - 3773 1114 18 0.417 -13.5482588756 18.5854372043 -9.5502355340 # SOLV-1114-TIP3-H2-HT - 3774 1115 60 -0.834 -14.0557268550 15.4265323758 -17.9641331942 # SOLV-1115-TIP3-OH2-OT - 3775 1115 18 0.417 -14.1823478262 16.0496312741 -17.2242324537 # SOLV-1115-TIP3-H1-HT - 3776 1115 18 0.417 -13.1881766388 15.7386299172 -18.3137957868 # SOLV-1115-TIP3-H2-HT - 3777 1116 60 -0.834 -18.0833252913 16.9016143173 -20.9637598170 # SOLV-1116-TIP3-OH2-OT - 3778 1116 18 0.417 -18.1936929057 17.7074286984 -20.4226673869 # SOLV-1116-TIP3-H1-HT - 3779 1116 18 0.417 -17.1705132141 16.6631128788 -20.7029524229 # SOLV-1116-TIP3-H2-HT - 3780 1117 60 -0.834 -8.1247418133 17.3960073724 -8.4446509308 # SOLV-1117-TIP3-OH2-OT - 3781 1117 18 0.417 -9.0549172745 17.5885434026 -8.6864566621 # SOLV-1117-TIP3-H1-HT - 3782 1117 18 0.417 -7.7367646586 17.2051871877 -9.3055347055 # SOLV-1117-TIP3-H2-HT - 3783 1118 60 -0.834 -9.3649118215 20.9842009730 -14.8313455719 # SOLV-1118-TIP3-OH2-OT - 3784 1118 18 0.417 -10.2939047604 20.7430410275 -14.7240642799 # SOLV-1118-TIP3-H1-HT - 3785 1118 18 0.417 -8.9324476410 20.4168308868 -14.1608591992 # SOLV-1118-TIP3-H2-HT - 3786 1119 60 -0.834 -21.4297133030 19.7426358984 -22.5412761831 # SOLV-1119-TIP3-OH2-OT - 3787 1119 18 0.417 -21.5467530075 20.7193386859 -22.4911043374 # SOLV-1119-TIP3-H1-HT - 3788 1119 18 0.417 -22.2745440251 19.4835456957 -22.9225866160 # SOLV-1119-TIP3-H2-HT - 3789 1120 60 -0.834 -20.7223080873 14.6326291104 -14.2309764124 # SOLV-1120-TIP3-OH2-OT - 3790 1120 18 0.417 -20.8476136207 14.5007742987 -15.1924950108 # SOLV-1120-TIP3-H1-HT - 3791 1120 18 0.417 -21.1035621294 13.7987894967 -13.8717045613 # SOLV-1120-TIP3-H2-HT - 3792 1121 60 -0.834 -21.9381848171 21.9060700307 -6.3657097318 # SOLV-1121-TIP3-OH2-OT - 3793 1121 18 0.417 -21.1683033506 21.3313463820 -6.2914401859 # SOLV-1121-TIP3-H1-HT - 3794 1121 18 0.417 -22.0613021142 22.1843410743 -5.4354678920 # SOLV-1121-TIP3-H2-HT - 3795 1122 60 -0.834 -17.2362993779 23.5587133930 -21.3009423955 # SOLV-1122-TIP3-OH2-OT - 3796 1122 18 0.417 -17.6147646892 23.1850237888 -20.4911983491 # SOLV-1122-TIP3-H1-HT - 3797 1122 18 0.417 -16.8602368144 22.7794816461 -21.7504929414 # SOLV-1122-TIP3-H2-HT - 3798 1123 60 -0.834 -17.7370398146 21.2851020388 -8.7809548774 # SOLV-1123-TIP3-OH2-OT - 3799 1123 18 0.417 -18.4416557983 21.9385419335 -8.9732833353 # SOLV-1123-TIP3-H1-HT - 3800 1123 18 0.417 -17.0446871606 21.5333889906 -9.4374103304 # SOLV-1123-TIP3-H2-HT - 3801 1124 60 -0.834 -16.0798502215 21.5716235412 -22.8290915806 # SOLV-1124-TIP3-OH2-OT - 3802 1124 18 0.417 -16.1142852131 21.4133359428 -23.7916662213 # SOLV-1124-TIP3-H1-HT - 3803 1124 18 0.417 -15.1102101557 21.5037656737 -22.6649818773 # SOLV-1124-TIP3-H2-HT - 3804 1125 60 -0.834 -12.2605590902 23.8196545926 -5.5178555474 # SOLV-1125-TIP3-OH2-OT - 3805 1125 18 0.417 -11.5695669256 23.1725068597 -5.7197490157 # SOLV-1125-TIP3-H1-HT - 3806 1125 18 0.417 -12.9056715074 23.2668526975 -5.0521194930 # SOLV-1125-TIP3-H2-HT - 3807 1126 60 -0.834 -17.2970522181 18.7166544187 -7.8850610348 # SOLV-1126-TIP3-OH2-OT - 3808 1126 18 0.417 -17.2179769817 18.0935721031 -8.6355839633 # SOLV-1126-TIP3-H1-HT - 3809 1126 18 0.417 -17.4321461660 19.5748384010 -8.3433426093 # SOLV-1126-TIP3-H2-HT - 3810 1127 60 -0.834 -16.9817412083 17.0328979551 -10.1950159304 # SOLV-1127-TIP3-OH2-OT - 3811 1127 18 0.417 -16.4430864276 17.4938027291 -10.8615409974 # SOLV-1127-TIP3-H1-HT - 3812 1127 18 0.417 -17.8562712059 16.9896271096 -10.6375508131 # SOLV-1127-TIP3-H2-HT - 3813 1128 60 -0.834 -15.6102819526 22.1248473810 -10.2290449744 # SOLV-1128-TIP3-OH2-OT - 3814 1128 18 0.417 -14.7100633548 21.9430455232 -10.5461116394 # SOLV-1128-TIP3-H1-HT - 3815 1128 18 0.417 -15.6558350004 23.0970224371 -10.2727951633 # SOLV-1128-TIP3-H2-HT - 3816 1129 60 -0.834 -11.2033666503 20.0945679029 -5.2471539634 # SOLV-1129-TIP3-OH2-OT - 3817 1129 18 0.417 -11.0635525652 19.1367117255 -5.2986455599 # SOLV-1129-TIP3-H1-HT - 3818 1129 18 0.417 -10.2911451746 20.4101465517 -5.1271778552 # SOLV-1129-TIP3-H2-HT - 3819 1130 60 -0.834 -9.9112278467 23.0027258587 -7.3154839746 # SOLV-1130-TIP3-OH2-OT - 3820 1130 18 0.417 -10.2021874587 23.9183733523 -7.2606201175 # SOLV-1130-TIP3-H1-HT - 3821 1130 18 0.417 -8.9407706740 23.0944122052 -7.1734844486 # SOLV-1130-TIP3-H2-HT - 3822 1131 60 -0.834 -18.9660987820 19.3605466103 -5.7095797742 # SOLV-1131-TIP3-OH2-OT - 3823 1131 18 0.417 -19.7478780969 18.7817143584 -5.8310770911 # SOLV-1131-TIP3-H1-HT - 3824 1131 18 0.417 -18.4705272943 19.2009541075 -6.5405333120 # SOLV-1131-TIP3-H2-HT - 3825 1132 60 -0.834 -16.3408773092 14.3181712185 -9.6815868142 # SOLV-1132-TIP3-OH2-OT - 3826 1132 18 0.417 -16.5813789758 15.2518095148 -9.8558553597 # SOLV-1132-TIP3-H1-HT - 3827 1132 18 0.417 -17.0699650902 13.8395321822 -10.1258455235 # SOLV-1132-TIP3-H2-HT - 3828 1133 60 -0.834 -15.0432367367 18.4444290702 -6.2930134529 # SOLV-1133-TIP3-OH2-OT - 3829 1133 18 0.417 -15.4846284780 18.1344323020 -5.4784598963 # SOLV-1133-TIP3-H1-HT - 3830 1133 18 0.417 -15.8224971583 18.4891872815 -6.8877471429 # SOLV-1133-TIP3-H2-HT - 3831 1134 60 -0.834 -12.4840280030 17.8666481506 -7.2508486806 # SOLV-1134-TIP3-OH2-OT - 3832 1134 18 0.417 -13.3820128117 17.8908153945 -6.8623155718 # SOLV-1134-TIP3-H1-HT - 3833 1134 18 0.417 -12.0035150585 17.3194320100 -6.5877400596 # SOLV-1134-TIP3-H2-HT - 3834 1135 60 -0.834 -11.0114016604 16.5725466832 -5.3677874136 # SOLV-1135-TIP3-OH2-OT - 3835 1135 18 0.417 -10.8555610120 15.6091579650 -5.4585593994 # SOLV-1135-TIP3-H1-HT - 3836 1135 18 0.417 -11.0816724237 16.6744076536 -4.3996447301 # SOLV-1135-TIP3-H2-HT - 3837 1136 60 -0.834 -20.9961395044 17.4597386499 -5.9011521271 # SOLV-1136-TIP3-OH2-OT - 3838 1136 18 0.417 -20.9699840149 16.6595504682 -6.4616309572 # SOLV-1136-TIP3-H1-HT - 3839 1136 18 0.417 -20.9033441885 17.0547917404 -5.0131577316 # SOLV-1136-TIP3-H2-HT - 3840 1137 60 -0.834 -16.2060075614 13.6831757284 -7.0195850908 # SOLV-1137-TIP3-OH2-OT - 3841 1137 18 0.417 -15.6265196793 12.9025181333 -7.1208479823 # SOLV-1137-TIP3-H1-HT - 3842 1137 18 0.417 -16.3232667892 13.9310367578 -7.9596961807 # SOLV-1137-TIP3-H2-HT - 3843 1138 60 -0.834 -15.6730257280 15.2988449915 -4.8958649904 # SOLV-1138-TIP3-OH2-OT - 3844 1138 18 0.417 -15.8129166920 14.7719460341 -5.7142313589 # SOLV-1138-TIP3-H1-HT - 3845 1138 18 0.417 -16.3054126760 16.0375077414 -5.0199942339 # SOLV-1138-TIP3-H2-HT - 3846 1139 60 -0.834 -5.5302797452 22.7221147100 -17.5503908549 # SOLV-1139-TIP3-OH2-OT - 3847 1139 18 0.417 -6.4147093138 22.3663066173 -17.3129935143 # SOLV-1139-TIP3-H1-HT - 3848 1139 18 0.417 -5.0488378022 22.7029413346 -16.7005610146 # SOLV-1139-TIP3-H2-HT - 3849 1140 60 -0.834 -5.4894025621 22.6118527952 -21.1015829102 # SOLV-1140-TIP3-OH2-OT - 3850 1140 18 0.417 -6.3008255906 23.0965675295 -21.3738025265 # SOLV-1140-TIP3-H1-HT - 3851 1140 18 0.417 -5.1068090036 23.2464357950 -20.4802262190 # SOLV-1140-TIP3-H2-HT - 3852 1141 60 -0.834 -7.2592813386 19.9388140606 -22.8309587843 # SOLV-1141-TIP3-OH2-OT - 3853 1141 18 0.417 -6.9678518939 20.3234806401 -23.6654162205 # SOLV-1141-TIP3-H1-HT - 3854 1141 18 0.417 -7.5516349582 19.0435682140 -23.1074768038 # SOLV-1141-TIP3-H2-HT - 3855 1142 60 -0.834 -8.0237205963 21.5143943626 -17.1100314974 # SOLV-1142-TIP3-OH2-OT - 3856 1142 18 0.417 -8.0056370183 20.5709962259 -17.3337569704 # SOLV-1142-TIP3-H1-HT - 3857 1142 18 0.417 -8.4323189663 21.4801306523 -16.2105458212 # SOLV-1142-TIP3-H2-HT - 3858 1143 60 -0.834 -23.4765786176 22.8922601942 -12.9868834578 # SOLV-1143-TIP3-OH2-OT - 3859 1143 18 0.417 -23.2052164903 22.9727989289 -13.9168307337 # SOLV-1143-TIP3-H1-HT - 3860 1143 18 0.417 -22.6029558411 22.8976488392 -12.5361785914 # SOLV-1143-TIP3-H2-HT - 3861 1144 60 -0.834 -7.2718223316 23.4181517971 -6.9390292738 # SOLV-1144-TIP3-OH2-OT - 3862 1144 18 0.417 -6.6447458295 22.6655147420 -6.9196546733 # SOLV-1144-TIP3-H1-HT - 3863 1144 18 0.417 -7.0078351677 23.8762347476 -7.7594754855 # SOLV-1144-TIP3-H2-HT - 3864 1145 60 -0.834 -5.6349445824 21.2094009026 -7.1001000792 # SOLV-1145-TIP3-OH2-OT - 3865 1145 18 0.417 -6.5205560898 20.7916561112 -7.2217579064 # SOLV-1145-TIP3-H1-HT - 3866 1145 18 0.417 -5.0988342952 20.3963726103 -6.9953255028 # SOLV-1145-TIP3-H2-HT - 3867 1146 60 -0.834 -8.0926959369 17.3729788062 -23.2197295436 # SOLV-1146-TIP3-OH2-OT - 3868 1146 18 0.417 -7.3527695038 16.8277186318 -22.8712969037 # SOLV-1146-TIP3-H1-HT - 3869 1146 18 0.417 -8.8132098983 17.1810409023 -22.5965025031 # SOLV-1146-TIP3-H2-HT - 3870 1147 60 -0.834 -8.1835879829 18.9813932430 -18.8069135849 # SOLV-1147-TIP3-OH2-OT - 3871 1147 18 0.417 -7.8943622604 18.0401273137 -18.7571880525 # SOLV-1147-TIP3-H1-HT - 3872 1147 18 0.417 -7.4140249866 19.3705485515 -19.2707477742 # SOLV-1147-TIP3-H2-HT - 3873 1148 60 -0.834 -7.8571372624 19.2457996730 -13.2288551547 # SOLV-1148-TIP3-OH2-OT - 3874 1148 18 0.417 -6.8982434079 19.4126369687 -13.3877554609 # SOLV-1148-TIP3-H1-HT - 3875 1148 18 0.417 -7.8909277125 19.4949164249 -12.2869258328 # SOLV-1148-TIP3-H2-HT - 3876 1149 60 -0.834 -7.5533100654 20.2695982887 -10.5726243448 # SOLV-1149-TIP3-OH2-OT - 3877 1149 18 0.417 -8.4024891312 20.4632591796 -10.1376713172 # SOLV-1149-TIP3-H1-HT - 3878 1149 18 0.417 -7.1845561218 21.1710838651 -10.6641210202 # SOLV-1149-TIP3-H2-HT - 3879 1150 60 -0.834 -22.9676697640 18.3767092276 -7.5543178436 # SOLV-1150-TIP3-OH2-OT - 3880 1150 18 0.417 -22.3260997766 18.1370328043 -6.8527140600 # SOLV-1150-TIP3-H1-HT - 3881 1150 18 0.417 -23.8136199688 18.3405129869 -7.0514288912 # SOLV-1150-TIP3-H2-HT - 3882 1151 60 -0.834 -5.5506696596 14.1664565097 -5.3493051749 # SOLV-1151-TIP3-OH2-OT - 3883 1151 18 0.417 -4.8312528071 13.6639174775 -5.7669964565 # SOLV-1151-TIP3-H1-HT - 3884 1151 18 0.417 -5.3840838344 15.0744138544 -5.6686331297 # SOLV-1151-TIP3-H2-HT - 3885 1152 60 -0.834 -7.5781562620 16.2742124321 -18.7137119377 # SOLV-1152-TIP3-OH2-OT - 3886 1152 18 0.417 -7.4301874318 15.8405088084 -17.8460826873 # SOLV-1152-TIP3-H1-HT - 3887 1152 18 0.417 -8.2676000505 15.6810096744 -19.0838087500 # SOLV-1152-TIP3-H2-HT - 3888 1153 60 -0.834 -22.1056339735 17.0025525771 -14.1866930126 # SOLV-1153-TIP3-OH2-OT - 3889 1153 18 0.417 -21.6940611131 16.1271719950 -14.0425895002 # SOLV-1153-TIP3-H1-HT - 3890 1153 18 0.417 -21.4709049127 17.5843009293 -13.7421037317 # SOLV-1153-TIP3-H2-HT - 3891 1154 60 -0.834 -23.5218213470 20.2214205121 -12.5377640197 # SOLV-1154-TIP3-OH2-OT - 3892 1154 18 0.417 -22.8181348219 20.0668121367 -13.1917620921 # SOLV-1154-TIP3-H1-HT - 3893 1154 18 0.417 -23.6122289960 21.1915040211 -12.5779471045 # SOLV-1154-TIP3-H2-HT - 3894 1155 60 -0.834 -5.8528000261 16.3080377386 -7.0545790492 # SOLV-1155-TIP3-OH2-OT - 3895 1155 18 0.417 -6.6696721628 16.7738247560 -6.7847578008 # SOLV-1155-TIP3-H1-HT - 3896 1155 18 0.417 -6.1888496711 15.7683954863 -7.7929957351 # SOLV-1155-TIP3-H2-HT - 3897 1156 60 -0.834 -5.8950313842 16.1073316473 -22.1402058845 # SOLV-1156-TIP3-OH2-OT - 3898 1156 18 0.417 -5.2010054595 15.6473776898 -22.6297821229 # SOLV-1156-TIP3-H1-HT - 3899 1156 18 0.417 -5.3653591172 16.8159096662 -21.7151846149 # SOLV-1156-TIP3-H2-HT - 3900 1157 60 -0.834 -23.0513958576 16.0554773378 -19.0751167202 # SOLV-1157-TIP3-OH2-OT - 3901 1157 18 0.417 -23.9047691932 16.4733896184 -18.8996224371 # SOLV-1157-TIP3-H1-HT - 3902 1157 18 0.417 -22.5453683508 16.8457817917 -19.3871219989 # SOLV-1157-TIP3-H2-HT - 3903 1158 60 -0.834 -23.7144001939 14.7927917734 -10.6298898312 # SOLV-1158-TIP3-OH2-OT - 3904 1158 18 0.417 -24.6221101480 14.6755592035 -10.2719075391 # SOLV-1158-TIP3-H1-HT - 3905 1158 18 0.417 -23.6650295887 15.7503699446 -10.7323662420 # SOLV-1158-TIP3-H2-HT - 3906 1159 60 -0.834 -6.8353712662 14.3411606222 -8.9970380627 # SOLV-1159-TIP3-OH2-OT - 3907 1159 18 0.417 -7.5864080809 14.4636141217 -9.6013663346 # SOLV-1159-TIP3-H1-HT - 3908 1159 18 0.417 -6.5656862078 13.4173085912 -9.2025495455 # SOLV-1159-TIP3-H2-HT - 3909 1160 60 -0.834 -13.5685112525 15.7817653373 -14.7148395725 # SOLV-1160-TIP3-OH2-OT - 3910 1160 18 0.417 -14.0958168701 15.0165436753 -14.4288881399 # SOLV-1160-TIP3-H1-HT - 3911 1160 18 0.417 -12.7434331647 15.3605598584 -15.0371362401 # SOLV-1160-TIP3-H2-HT - 3912 1161 60 -0.834 -8.4925622318 13.9255630886 -14.6742249887 # SOLV-1161-TIP3-OH2-OT - 3913 1161 18 0.417 -7.8635847110 14.5020759914 -15.1632828138 # SOLV-1161-TIP3-H1-HT - 3914 1161 18 0.417 -9.3251927562 14.4193904230 -14.7745026984 # SOLV-1161-TIP3-H2-HT - 3915 1162 60 -0.834 -6.7166067336 15.0547019059 -16.4050232864 # SOLV-1162-TIP3-OH2-OT - 3916 1162 18 0.417 -5.9928530839 14.4395640021 -16.6466072809 # SOLV-1162-TIP3-H1-HT - 3917 1162 18 0.417 -6.1957481796 15.8746532112 -16.2374838255 # SOLV-1162-TIP3-H2-HT - 3918 1163 60 -0.834 -21.0880920023 14.2845233981 -16.9649080375 # SOLV-1163-TIP3-OH2-OT - 3919 1163 18 0.417 -21.9678631291 14.0755402003 -17.3013380273 # SOLV-1163-TIP3-H1-HT - 3920 1163 18 0.417 -20.6538618986 13.4014849304 -17.0318909907 # SOLV-1163-TIP3-H2-HT - 3921 1164 60 -0.834 -22.4291799120 14.2930095348 -21.0759336749 # SOLV-1164-TIP3-OH2-OT - 3922 1164 18 0.417 -21.7997485998 14.7941652677 -21.6365246032 # SOLV-1164-TIP3-H1-HT - 3923 1164 18 0.417 -22.6848783857 15.0094578508 -20.4649992701 # SOLV-1164-TIP3-H2-HT - 3924 1165 60 -0.834 -16.4123426818 14.0921750221 -16.9206672019 # SOLV-1165-TIP3-OH2-OT - 3925 1165 18 0.417 -15.6386313613 14.5546836593 -17.2830853581 # SOLV-1165-TIP3-H1-HT - 3926 1165 18 0.417 -16.2371373665 14.1201623852 -15.9667396569 # SOLV-1165-TIP3-H2-HT - 3927 1166 60 -0.834 -11.1961929563 14.5396662560 -15.4835850414 # SOLV-1166-TIP3-OH2-OT - 3928 1166 18 0.417 -10.8529080695 14.2630452261 -16.3421533240 # SOLV-1166-TIP3-H1-HT - 3929 1166 18 0.417 -11.4593800198 13.6720083066 -15.0939024699 # SOLV-1166-TIP3-H2-HT - 3930 1167 60 -0.834 -9.5867496843 14.6270419217 -19.6444119903 # SOLV-1167-TIP3-OH2-OT - 3931 1167 18 0.417 -10.4035193561 15.1508067268 -19.5438883607 # SOLV-1167-TIP3-H1-HT - 3932 1167 18 0.417 -9.9407642765 13.7219801146 -19.5032493496 # SOLV-1167-TIP3-H2-HT - 3933 1168 60 -0.834 -20.5505145699 16.0823029614 -22.0999692691 # SOLV-1168-TIP3-OH2-OT - 3934 1168 18 0.417 -20.1997500617 15.5847771723 -22.8643527111 # SOLV-1168-TIP3-H1-HT - 3935 1168 18 0.417 -19.7313446166 16.3680541134 -21.6484416925 # SOLV-1168-TIP3-H2-HT - 3936 1169 60 -0.834 -15.4242976162 16.5427876602 -20.1769467212 # SOLV-1169-TIP3-OH2-OT - 3937 1169 18 0.417 -15.0376414003 15.9650764399 -19.4924923593 # SOLV-1169-TIP3-H1-HT - 3938 1169 18 0.417 -15.2831395610 17.4049386213 -19.7279343801 # SOLV-1169-TIP3-H2-HT - 3939 1170 60 -0.834 -21.1026954983 15.0525273204 -7.4695149242 # SOLV-1170-TIP3-OH2-OT - 3940 1170 18 0.417 -21.6940512772 14.3472002757 -7.1146774567 # SOLV-1170-TIP3-H1-HT - 3941 1170 18 0.417 -20.2755937109 14.8119704884 -7.0001886902 # SOLV-1170-TIP3-H2-HT - 3942 1171 60 -0.834 -19.0679091203 14.3139988894 -5.7266621044 # SOLV-1171-TIP3-OH2-OT - 3943 1171 18 0.417 -18.1896059798 13.9743479048 -5.9708128773 # SOLV-1171-TIP3-H1-HT - 3944 1171 18 0.417 -19.4544133914 13.5453072384 -5.2558224915 # SOLV-1171-TIP3-H2-HT - 3945 1172 60 -0.834 -10.5700546144 13.8441146821 -5.5842595489 # SOLV-1172-TIP3-OH2-OT - 3946 1172 18 0.417 -10.6320127936 13.3527951940 -4.7361978179 # SOLV-1172-TIP3-H1-HT - 3947 1172 18 0.417 -9.6266272445 13.7036165319 -5.8196810306 # SOLV-1172-TIP3-H2-HT - 3948 1173 60 -0.834 6.6796390281 23.8486710335 -17.2701192117 # SOLV-1173-TIP3-OH2-OT - 3949 1173 18 0.417 6.1268216267 24.6567388116 -17.2990644172 # SOLV-1173-TIP3-H1-HT - 3950 1173 18 0.417 6.1549848664 23.2977159235 -17.8886234625 # SOLV-1173-TIP3-H2-HT - 3951 1174 60 -0.834 6.2398517996 22.8121903378 -13.5081496798 # SOLV-1174-TIP3-OH2-OT - 3952 1174 18 0.417 6.0408389316 22.4677665722 -12.6096682349 # SOLV-1174-TIP3-H1-HT - 3953 1174 18 0.417 5.7147147667 22.1743977728 -14.0229685454 # SOLV-1174-TIP3-H2-HT - 3954 1175 60 -0.834 -1.9050370319 22.4569186676 -12.0146044910 # SOLV-1175-TIP3-OH2-OT - 3955 1175 18 0.417 -1.8974880761 21.6013095522 -11.5445633714 # SOLV-1175-TIP3-H1-HT - 3956 1175 18 0.417 -1.3568358179 22.9805600660 -11.4131656276 # SOLV-1175-TIP3-H2-HT - 3957 1176 60 -0.834 -4.1448539991 20.3981489496 -18.3856378156 # SOLV-1176-TIP3-OH2-OT - 3958 1176 18 0.417 -4.5298750734 21.2387979460 -18.0743791995 # SOLV-1176-TIP3-H1-HT - 3959 1176 18 0.417 -4.8387138793 20.1055059387 -18.9984270518 # SOLV-1176-TIP3-H2-HT - 3960 1177 60 -0.834 -3.5952410794 22.5529091877 -15.5195207294 # SOLV-1177-TIP3-OH2-OT - 3961 1177 18 0.417 -3.4392467559 21.6291395567 -15.2122785683 # SOLV-1177-TIP3-H1-HT - 3962 1177 18 0.417 -2.7340571879 22.7490483724 -15.9077555329 # SOLV-1177-TIP3-H2-HT - 3963 1178 60 -0.834 0.6412262302 17.8033238070 -15.4772446037 # SOLV-1178-TIP3-OH2-OT - 3964 1178 18 0.417 0.7846664244 18.6487362160 -15.9518142654 # SOLV-1178-TIP3-H1-HT - 3965 1178 18 0.417 0.1651542084 17.2906123198 -16.1603616287 # SOLV-1178-TIP3-H2-HT - 3966 1179 60 -0.834 8.4871334731 17.9306179172 -17.2838502442 # SOLV-1179-TIP3-OH2-OT - 3967 1179 18 0.417 8.9456244412 17.5861780238 -16.4822658691 # SOLV-1179-TIP3-H1-HT - 3968 1179 18 0.417 9.2128076887 18.4230168837 -17.7010134980 # SOLV-1179-TIP3-H2-HT - 3969 1180 60 -0.834 -2.9316496942 20.0373146482 -14.7919956141 # SOLV-1180-TIP3-OH2-OT - 3970 1180 18 0.417 -2.2493996749 19.6286805891 -14.2211859574 # SOLV-1180-TIP3-H1-HT - 3971 1180 18 0.417 -2.6340195611 19.7183109333 -15.6700604097 # SOLV-1180-TIP3-H2-HT - 3972 1181 60 -0.834 2.1129318176 21.7003708237 -15.1654155187 # SOLV-1181-TIP3-OH2-OT - 3973 1181 18 0.417 2.9377762577 21.2252445627 -14.9159729653 # SOLV-1181-TIP3-H1-HT - 3974 1181 18 0.417 1.6996188368 21.0490260381 -15.7735733597 # SOLV-1181-TIP3-H2-HT - 3975 1182 60 -0.834 -0.6421927418 16.7702341434 -11.4236309459 # SOLV-1182-TIP3-OH2-OT - 3976 1182 18 0.417 -0.8827627580 17.4032072044 -12.1275983157 # SOLV-1182-TIP3-H1-HT - 3977 1182 18 0.417 -1.3545148785 16.9538561365 -10.7731695924 # SOLV-1182-TIP3-H2-HT - 3978 1183 60 -0.834 9.9051634303 17.3824053164 -15.0201458333 # SOLV-1183-TIP3-OH2-OT - 3979 1183 18 0.417 9.1898188496 17.3579668320 -14.3451658952 # SOLV-1183-TIP3-H1-HT - 3980 1183 18 0.417 10.5125897948 18.0016503645 -14.5762887254 # SOLV-1183-TIP3-H2-HT - 3981 1184 60 -0.834 -1.0122154968 18.5728373728 -13.4792082702 # SOLV-1184-TIP3-OH2-OT - 3982 1184 18 0.417 -0.4035465910 19.1552213009 -12.9678457783 # SOLV-1184-TIP3-H1-HT - 3983 1184 18 0.417 -0.3785300832 18.2253024552 -14.1513402768 # SOLV-1184-TIP3-H2-HT - 3984 1185 60 -0.834 10.5090693560 16.3887930787 -11.4890733481 # SOLV-1185-TIP3-OH2-OT - 3985 1185 18 0.417 9.7959952071 16.9591456488 -11.1346010134 # SOLV-1185-TIP3-H1-HT - 3986 1185 18 0.417 10.0661625247 16.2499078490 -12.3447585821 # SOLV-1185-TIP3-H2-HT - 3987 1186 60 -0.834 2.9489417101 13.8329681738 -14.0816153090 # SOLV-1186-TIP3-OH2-OT - 3988 1186 18 0.417 2.6329882804 12.9135070559 -13.9869291736 # SOLV-1186-TIP3-H1-HT - 3989 1186 18 0.417 2.1940561183 14.3231250431 -13.6912682671 # SOLV-1186-TIP3-H2-HT - 3990 1187 60 -0.834 5.3782667607 22.7349319705 -19.4184281394 # SOLV-1187-TIP3-OH2-OT - 3991 1187 18 0.417 4.5834627467 23.0812979731 -19.8428140636 # SOLV-1187-TIP3-H1-HT - 3992 1187 18 0.417 6.0124620119 22.7148278689 -20.1598596296 # SOLV-1187-TIP3-H2-HT - 3993 1188 60 -0.834 5.4533073029 21.4980768758 -22.3475988431 # SOLV-1188-TIP3-OH2-OT - 3994 1188 18 0.417 6.2933704818 21.5859359048 -21.8599911510 # SOLV-1188-TIP3-H1-HT - 3995 1188 18 0.417 5.7104941159 20.9899238986 -23.1267661099 # SOLV-1188-TIP3-H2-HT - 3996 1189 60 -0.834 12.3170688142 22.8201549488 -11.0285756378 # SOLV-1189-TIP3-OH2-OT - 3997 1189 18 0.417 11.6085506002 22.8826983061 -11.6946376541 # SOLV-1189-TIP3-H1-HT - 3998 1189 18 0.417 13.1120718971 22.8710751929 -11.6069254946 # SOLV-1189-TIP3-H2-HT - 3999 1190 60 -0.834 8.9025610465 22.8097788098 -18.5238818605 # SOLV-1190-TIP3-OH2-OT - 4000 1190 18 0.417 8.2402038494 23.0617150205 -17.8456071523 # SOLV-1190-TIP3-H1-HT - 4001 1190 18 0.417 9.5965176992 22.3842675376 -17.9720172374 # SOLV-1190-TIP3-H2-HT - 4002 1191 60 -0.834 8.9007479837 21.3323944870 -9.4699702646 # SOLV-1191-TIP3-OH2-OT - 4003 1191 18 0.417 8.8026154548 21.9334528238 -8.7047578646 # SOLV-1191-TIP3-H1-HT - 4004 1191 18 0.417 8.5802384320 21.8748574311 -10.2084324481 # SOLV-1191-TIP3-H2-HT - 4005 1192 60 -0.834 -0.2201803384 23.0429164387 -16.4661970076 # SOLV-1192-TIP3-OH2-OT - 4006 1192 18 0.417 0.0047353966 22.8802891177 -17.4037804290 # SOLV-1192-TIP3-H1-HT - 4007 1192 18 0.417 0.6030635006 22.7625663136 -16.0294217875 # SOLV-1192-TIP3-H2-HT - 4008 1193 60 -0.834 1.1115169206 22.4565747814 -12.7529561678 # SOLV-1193-TIP3-OH2-OT - 4009 1193 18 0.417 1.4465477916 22.2279875223 -13.6467756657 # SOLV-1193-TIP3-H1-HT - 4010 1193 18 0.417 0.8977451629 23.4072827729 -12.8491129078 # SOLV-1193-TIP3-H2-HT - 4011 1194 60 -0.834 7.6988678616 22.2155329067 -20.8983885872 # SOLV-1194-TIP3-OH2-OT - 4012 1194 18 0.417 8.1864069812 22.5280864052 -20.1028327186 # SOLV-1194-TIP3-H1-HT - 4013 1194 18 0.417 8.2694269038 22.5708934092 -21.6238363286 # SOLV-1194-TIP3-H2-HT - 4014 1195 60 -0.834 -1.0568954612 23.0406339314 -9.2047514290 # SOLV-1195-TIP3-OH2-OT - 4015 1195 18 0.417 -1.0857645308 23.8901892486 -8.7398618043 # SOLV-1195-TIP3-H1-HT - 4016 1195 18 0.417 -2.0054836951 22.7886890008 -9.1267516796 # SOLV-1195-TIP3-H2-HT - 4017 1196 60 -0.834 11.6152446014 13.8948394131 -21.0147610529 # SOLV-1196-TIP3-OH2-OT - 4018 1196 18 0.417 10.7112537061 14.1531429567 -20.7425924487 # SOLV-1196-TIP3-H1-HT - 4019 1196 18 0.417 11.9566267151 14.7341429476 -21.3825989698 # SOLV-1196-TIP3-H2-HT - 4020 1197 60 -0.834 -0.4915781663 22.8678511357 -19.2909627669 # SOLV-1197-TIP3-OH2-OT - 4021 1197 18 0.417 -0.6898314572 23.5047977066 -19.9904652014 # SOLV-1197-TIP3-H1-HT - 4022 1197 18 0.417 -0.9230854512 22.0669063629 -19.6122838543 # SOLV-1197-TIP3-H2-HT - 4023 1198 60 -0.834 10.8266242117 19.9859067471 -7.1564082817 # SOLV-1198-TIP3-OH2-OT - 4024 1198 18 0.417 10.0105054081 20.1488920261 -7.6570538822 # SOLV-1198-TIP3-H1-HT - 4025 1198 18 0.417 10.9560165923 19.0421110772 -7.3690460624 # SOLV-1198-TIP3-H2-HT - 4026 1199 60 -0.834 0.5084084170 14.8563797646 -13.0113483080 # SOLV-1199-TIP3-OH2-OT - 4027 1199 18 0.417 -0.2734659094 14.8360552676 -13.6019997774 # SOLV-1199-TIP3-H1-HT - 4028 1199 18 0.417 0.2251237661 15.5718882564 -12.4023884795 # SOLV-1199-TIP3-H2-HT - 4029 1200 60 -0.834 5.3247963160 14.1982730704 -9.8170595777 # SOLV-1200-TIP3-OH2-OT - 4030 1200 18 0.417 5.8798727351 13.9680252580 -9.0458269980 # SOLV-1200-TIP3-H1-HT - 4031 1200 18 0.417 4.4614196341 14.3882394321 -9.4180263844 # SOLV-1200-TIP3-H2-HT - 4032 1201 60 -0.834 8.5657389121 18.6138956389 -8.5787280689 # SOLV-1201-TIP3-OH2-OT - 4033 1201 18 0.417 7.7316186994 18.3028238726 -8.1658771138 # SOLV-1201-TIP3-H1-HT - 4034 1201 18 0.417 8.2471326247 19.2932563222 -9.1966967349 # SOLV-1201-TIP3-H2-HT - 4035 1202 60 -0.834 9.3661987831 22.9452742253 -22.8849550245 # SOLV-1202-TIP3-OH2-OT - 4036 1202 18 0.417 9.7977806981 22.8380145421 -23.7503515913 # SOLV-1202-TIP3-H1-HT - 4037 1202 18 0.417 10.0649264711 23.4729724616 -22.4438552982 # SOLV-1202-TIP3-H2-HT - 4038 1203 60 -0.834 5.1669822089 17.3723162271 -22.4862060063 # SOLV-1203-TIP3-OH2-OT - 4039 1203 18 0.417 4.5462641611 17.1471808542 -21.7740986723 # SOLV-1203-TIP3-H1-HT - 4040 1203 18 0.417 4.7545952322 16.9254870571 -23.2455744312 # SOLV-1203-TIP3-H2-HT - 4041 1204 60 -0.834 0.6390907713 19.9710710322 -11.8132096193 # SOLV-1204-TIP3-OH2-OT - 4042 1204 18 0.417 -0.0790953319 20.0691145205 -11.1510361839 # SOLV-1204-TIP3-H1-HT - 4043 1204 18 0.417 0.7809025011 20.9071745328 -12.0867343769 # SOLV-1204-TIP3-H2-HT - 4044 1205 60 -0.834 0.7042519670 20.1008622432 -16.9411632439 # SOLV-1205-TIP3-OH2-OT - 4045 1205 18 0.417 -0.2689885249 20.0147758099 -17.0321073786 # SOLV-1205-TIP3-H1-HT - 4046 1205 18 0.417 0.9815709160 19.7947949877 -17.8330381389 # SOLV-1205-TIP3-H2-HT - 4047 1206 60 -0.834 6.1118158056 20.3063887070 -18.2855375848 # SOLV-1206-TIP3-OH2-OT - 4048 1206 18 0.417 5.8332350189 21.1453036503 -18.7074313177 # SOLV-1206-TIP3-H1-HT - 4049 1206 18 0.417 6.8138660448 19.9904168940 -18.8905796689 # SOLV-1206-TIP3-H2-HT - 4050 1207 60 -0.834 5.2568665080 20.6767416120 -6.9406973425 # SOLV-1207-TIP3-OH2-OT - 4051 1207 18 0.417 4.7358395164 19.9171023606 -6.5939671354 # SOLV-1207-TIP3-H1-HT - 4052 1207 18 0.417 6.1136712089 20.5096967206 -6.5003336495 # SOLV-1207-TIP3-H2-HT - 4053 1208 60 -0.834 6.8512959915 19.9438572722 -15.6311000329 # SOLV-1208-TIP3-OH2-OT - 4054 1208 18 0.417 6.5454710354 20.1706040996 -16.5327226497 # SOLV-1208-TIP3-H1-HT - 4055 1208 18 0.417 7.2353116296 19.0663878572 -15.7885323408 # SOLV-1208-TIP3-H2-HT - 4056 1209 60 -0.834 -1.6246606858 20.1504833157 -10.3011842279 # SOLV-1209-TIP3-OH2-OT - 4057 1209 18 0.417 -1.6281233093 20.5916310786 -9.4411576610 # SOLV-1209-TIP3-H1-HT - 4058 1209 18 0.417 -2.0371323301 19.2902772644 -10.0828231835 # SOLV-1209-TIP3-H2-HT - 4059 1210 60 -0.834 2.1776815589 17.1284231653 -23.5075650272 # SOLV-1210-TIP3-OH2-OT - 4060 1210 18 0.417 1.6124737676 17.1902363828 -22.7181183690 # SOLV-1210-TIP3-H1-HT - 4061 1210 18 0.417 1.5635406583 17.4069654824 -24.2158407228 # SOLV-1210-TIP3-H2-HT - 4062 1211 60 -0.834 -4.9789413700 17.1115552917 -16.3077935329 # SOLV-1211-TIP3-OH2-OT - 4063 1211 18 0.417 -4.4386912237 17.2105542843 -15.4963703285 # SOLV-1211-TIP3-H1-HT - 4064 1211 18 0.417 -4.3206987614 16.9086479226 -16.9837896624 # SOLV-1211-TIP3-H2-HT - 4065 1212 60 -0.834 -4.2642572108 18.0200085919 -20.9817569954 # SOLV-1212-TIP3-OH2-OT - 4066 1212 18 0.417 -3.4924669520 18.4856682206 -21.3680072671 # SOLV-1212-TIP3-H1-HT - 4067 1212 18 0.417 -4.8258339836 18.7839178302 -20.7456287161 # SOLV-1212-TIP3-H2-HT - 4068 1213 60 -0.834 5.9964158389 21.1907296372 -11.3139518850 # SOLV-1213-TIP3-OH2-OT - 4069 1213 18 0.417 6.7096403701 20.6754597740 -11.7242476161 # SOLV-1213-TIP3-H1-HT - 4070 1213 18 0.417 5.6884765760 20.5398331760 -10.6486939805 # SOLV-1213-TIP3-H2-HT - 4071 1214 60 -0.834 3.3987962084 17.7649945740 -16.1496335507 # SOLV-1214-TIP3-OH2-OT - 4072 1214 18 0.417 2.5803071455 17.6544924531 -15.6347168363 # SOLV-1214-TIP3-H1-HT - 4073 1214 18 0.417 3.9875195517 17.1068932116 -15.7270737834 # SOLV-1214-TIP3-H2-HT - 4074 1215 60 -0.834 -1.8922572719 19.2759323947 -17.2407324454 # SOLV-1215-TIP3-OH2-OT - 4075 1215 18 0.417 -2.6731812687 19.5483582690 -17.7747062051 # SOLV-1215-TIP3-H1-HT - 4076 1215 18 0.417 -1.6800020820 18.3873198111 -17.5881270409 # SOLV-1215-TIP3-H2-HT - 4077 1216 60 -0.834 1.3290078651 19.1420514076 -19.3958731594 # SOLV-1216-TIP3-OH2-OT - 4078 1216 18 0.417 2.3041189064 19.1461306352 -19.2776000233 # SOLV-1216-TIP3-H1-HT - 4079 1216 18 0.417 1.1989161165 19.6720414206 -20.2151193923 # SOLV-1216-TIP3-H2-HT - 4080 1217 60 -0.834 0.6613227876 20.3106903291 -21.7345825595 # SOLV-1217-TIP3-OH2-OT - 4081 1217 18 0.417 -0.0614703651 20.2331581914 -22.3683558083 # SOLV-1217-TIP3-H1-HT - 4082 1217 18 0.417 1.3697383132 20.7436441240 -22.2548745942 # SOLV-1217-TIP3-H2-HT - 4083 1218 60 -0.834 4.4866613550 20.5295197083 -14.1947021608 # SOLV-1218-TIP3-OH2-OT - 4084 1218 18 0.417 5.2825450260 20.1294660186 -14.6030031584 # SOLV-1218-TIP3-H1-HT - 4085 1218 18 0.417 4.2911639164 19.8913533187 -13.4857422770 # SOLV-1218-TIP3-H2-HT - 4086 1219 60 -0.834 -0.8275821921 16.6143715011 -17.5775823603 # SOLV-1219-TIP3-OH2-OT - 4087 1219 18 0.417 -1.3886599133 15.8380753767 -17.3469801672 # SOLV-1219-TIP3-H1-HT - 4088 1219 18 0.417 -0.2607929022 16.2277656524 -18.2552102984 # SOLV-1219-TIP3-H2-HT - 4089 1220 60 -0.834 3.2136930502 18.9533908408 -11.7336321135 # SOLV-1220-TIP3-OH2-OT - 4090 1220 18 0.417 2.3791609587 19.4628847574 -11.6973703557 # SOLV-1220-TIP3-H1-HT - 4091 1220 18 0.417 3.7297304674 19.3034397968 -10.9859066320 # SOLV-1220-TIP3-H2-HT - 4092 1221 60 -0.834 7.9226685077 17.5779524549 -21.8414610213 # SOLV-1221-TIP3-OH2-OT - 4093 1221 18 0.417 6.9936215913 17.5343603553 -22.1492817843 # SOLV-1221-TIP3-H1-HT - 4094 1221 18 0.417 7.9334403247 18.3990863542 -21.3130842752 # SOLV-1221-TIP3-H2-HT - 4095 1222 60 -0.834 8.1783598874 19.6155853703 -20.0234012115 # SOLV-1222-TIP3-OH2-OT - 4096 1222 18 0.417 9.0514053404 19.4989875253 -19.5975666390 # SOLV-1222-TIP3-H1-HT - 4097 1222 18 0.417 8.2221585928 20.5311214340 -20.3575434481 # SOLV-1222-TIP3-H2-HT - 4098 1223 60 -0.834 -3.7544615321 22.4436484947 -8.9181010427 # SOLV-1223-TIP3-OH2-OT - 4099 1223 18 0.417 -3.9705765702 22.1793823167 -8.0060737756 # SOLV-1223-TIP3-H1-HT - 4100 1223 18 0.417 -4.6240209140 22.4087754704 -9.3297619629 # SOLV-1223-TIP3-H2-HT - 4101 1224 60 -0.834 2.9285223921 22.2167043216 -6.7381269079 # SOLV-1224-TIP3-OH2-OT - 4102 1224 18 0.417 2.3128958890 21.8678771585 -7.4063305756 # SOLV-1224-TIP3-H1-HT - 4103 1224 18 0.417 3.7681807304 21.7821196841 -6.9916800596 # SOLV-1224-TIP3-H2-HT - 4104 1225 60 -0.834 12.7926668120 20.0078780588 -20.3948646029 # SOLV-1225-TIP3-OH2-OT - 4105 1225 18 0.417 12.2879124076 19.8505737962 -21.2286182106 # SOLV-1225-TIP3-H1-HT - 4106 1225 18 0.417 13.0128548662 20.9533007104 -20.5608271818 # SOLV-1225-TIP3-H2-HT - 4107 1226 60 -0.834 8.8560411472 22.7053859539 -12.3489762000 # SOLV-1226-TIP3-OH2-OT - 4108 1226 18 0.417 7.9788837436 22.8063635431 -12.7549411906 # SOLV-1226-TIP3-H1-HT - 4109 1226 18 0.417 9.4260275155 22.7197970752 -13.1332772511 # SOLV-1226-TIP3-H2-HT - 4110 1227 60 -0.834 -3.0437447720 22.5569877250 -22.3413137850 # SOLV-1227-TIP3-OH2-OT - 4111 1227 18 0.417 -2.8994808822 23.3791151608 -21.8228254122 # SOLV-1227-TIP3-H1-HT - 4112 1227 18 0.417 -3.9733383037 22.3968823170 -22.0837254474 # SOLV-1227-TIP3-H2-HT - 4113 1228 60 -0.834 -2.6375170871 17.5523501835 -9.6845352799 # SOLV-1228-TIP3-OH2-OT - 4114 1228 18 0.417 -3.5975285004 17.6961142689 -9.7797264561 # SOLV-1228-TIP3-H1-HT - 4115 1228 18 0.417 -2.6006771168 17.0020270871 -8.8870094461 # SOLV-1228-TIP3-H2-HT - 4116 1229 60 -0.834 7.1405507861 16.4145477303 -19.1134558491 # SOLV-1229-TIP3-OH2-OT - 4117 1229 18 0.417 7.2846148243 16.9332316854 -19.9220072223 # SOLV-1229-TIP3-H1-HT - 4118 1229 18 0.417 7.5768460628 16.9848765918 -18.4364141314 # SOLV-1229-TIP3-H2-HT - 4119 1230 60 -0.834 3.9176116185 18.7247160072 -18.6260591228 # SOLV-1230-TIP3-OH2-OT - 4120 1230 18 0.417 4.7159028738 19.2739161860 -18.4704592105 # SOLV-1230-TIP3-H1-HT - 4121 1230 18 0.417 3.7313641397 18.4353222204 -17.6988833525 # SOLV-1230-TIP3-H2-HT - 4122 1231 60 -0.834 5.0212218652 19.4605022706 -9.4276497027 # SOLV-1231-TIP3-OH2-OT - 4123 1231 18 0.417 5.1027547065 19.9706901623 -8.5963731755 # SOLV-1231-TIP3-H1-HT - 4124 1231 18 0.417 5.3127173830 18.5844562531 -9.1266841296 # SOLV-1231-TIP3-H2-HT - 4125 1232 60 -0.834 4.9009371496 15.2978638889 -17.9594161582 # SOLV-1232-TIP3-OH2-OT - 4126 1232 18 0.417 5.0063387493 15.5426941181 -17.0099598459 # SOLV-1232-TIP3-H1-HT - 4127 1232 18 0.417 5.7166427484 15.7045940881 -18.3334999019 # SOLV-1232-TIP3-H2-HT - 4128 1233 60 -0.834 0.7892214257 16.9077713200 -20.9825970509 # SOLV-1233-TIP3-OH2-OT - 4129 1233 18 0.417 0.6587896506 17.6963003811 -20.4194710856 # SOLV-1233-TIP3-H1-HT - 4130 1233 18 0.417 1.6998519484 16.6715738168 -20.7120577296 # SOLV-1233-TIP3-H2-HT - 4131 1234 60 -0.834 10.9746400105 17.4795848732 -8.5252253772 # SOLV-1234-TIP3-OH2-OT - 4132 1234 18 0.417 10.0378761478 17.7937666779 -8.5426963269 # SOLV-1234-TIP3-H1-HT - 4133 1234 18 0.417 11.0347999242 17.0584995249 -9.3909356096 # SOLV-1234-TIP3-H2-HT - 4134 1235 60 -0.834 9.3398730349 20.8256038584 -14.7563281336 # SOLV-1235-TIP3-OH2-OT - 4135 1235 18 0.417 8.3904400652 20.6270191895 -14.8828670488 # SOLV-1235-TIP3-H1-HT - 4136 1235 18 0.417 9.5826955716 20.1385895284 -14.1130525437 # SOLV-1235-TIP3-H2-HT - 4137 1236 60 -0.834 -2.7217608964 19.8185850388 -22.4647024526 # SOLV-1236-TIP3-OH2-OT - 4138 1236 18 0.417 -2.6439594736 20.7913366295 -22.3609775728 # SOLV-1236-TIP3-H1-HT - 4139 1236 18 0.417 -3.2242353564 19.7823083342 -23.2924115173 # SOLV-1236-TIP3-H2-HT - 4140 1237 60 -0.834 -1.9507893549 14.6971028587 -14.2691166978 # SOLV-1237-TIP3-OH2-OT - 4141 1237 18 0.417 -2.0476361315 14.6023089948 -15.2398325294 # SOLV-1237-TIP3-H1-HT - 4142 1237 18 0.417 -2.3251878329 13.8501077993 -13.9493014380 # SOLV-1237-TIP3-H2-HT - 4143 1238 60 -0.834 -2.6024962169 22.3839535205 -6.0456702367 # SOLV-1238-TIP3-OH2-OT - 4144 1238 18 0.417 -2.5640168836 21.4178215961 -6.0117600507 # SOLV-1238-TIP3-H1-HT - 4145 1238 18 0.417 -2.8095248201 22.5631007138 -5.1055696629 # SOLV-1238-TIP3-H2-HT - 4146 1239 60 -0.834 1.5830308337 23.5693652312 -21.2837306416 # SOLV-1239-TIP3-OH2-OT - 4147 1239 18 0.417 1.3500981068 23.1606830893 -20.4410611351 # SOLV-1239-TIP3-H1-HT - 4148 1239 18 0.417 1.9678197803 22.8285066257 -21.7891686007 # SOLV-1239-TIP3-H2-HT - 4149 1240 60 -0.834 1.1006984202 21.2438263020 -8.8178955445 # SOLV-1240-TIP3-OH2-OT - 4150 1240 18 0.417 0.3966726933 21.8976686812 -9.0084372037 # SOLV-1240-TIP3-H1-HT - 4151 1240 18 0.417 1.8114965173 21.5135478892 -9.4441595048 # SOLV-1240-TIP3-H2-HT - 4152 1241 60 -0.834 2.7719257241 21.6394597064 -22.8511638842 # SOLV-1241-TIP3-OH2-OT - 4153 1241 18 0.417 2.7937972814 21.3867891924 -23.7915308301 # SOLV-1241-TIP3-H1-HT - 4154 1241 18 0.417 3.7315374176 21.5863320005 -22.6293833030 # SOLV-1241-TIP3-H2-HT - 4155 1242 60 -0.834 6.6903464741 23.8632055232 -5.4617131977 # SOLV-1242-TIP3-OH2-OT - 4156 1242 18 0.417 7.2268410356 23.1438914654 -5.8236833433 # SOLV-1242-TIP3-H1-HT - 4157 1242 18 0.417 5.9832689013 23.3684417029 -5.0197010783 # SOLV-1242-TIP3-H2-HT - 4158 1243 60 -0.834 1.5633821895 18.6879126973 -7.9099403513 # SOLV-1243-TIP3-OH2-OT - 4159 1243 18 0.417 1.6599512262 18.0716942864 -8.6637262341 # SOLV-1243-TIP3-H1-HT - 4160 1243 18 0.417 1.4099548204 19.5462229438 -8.3619938265 # SOLV-1243-TIP3-H2-HT - 4161 1244 60 -0.834 1.8446362591 17.0011053050 -10.2136770663 # SOLV-1244-TIP3-OH2-OT - 4162 1244 18 0.417 2.4000875731 17.5027171039 -10.8456036388 # SOLV-1244-TIP3-H1-HT - 4163 1244 18 0.417 0.9819323770 16.9839553172 -10.6763931866 # SOLV-1244-TIP3-H2-HT - 4164 1245 60 -0.834 3.2903733662 22.0998716788 -10.1817438513 # SOLV-1245-TIP3-OH2-OT - 4165 1245 18 0.417 4.1494073375 21.9219751846 -10.5945275137 # SOLV-1245-TIP3-H1-HT - 4166 1245 18 0.417 3.2159558340 23.0691368377 -10.2531190901 # SOLV-1245-TIP3-H2-HT - 4167 1246 60 -0.834 7.4881240925 20.0899420179 -5.3256465617 # SOLV-1246-TIP3-OH2-OT - 4168 1246 18 0.417 7.6465950260 19.1315889622 -5.3150559875 # SOLV-1246-TIP3-H1-HT - 4169 1246 18 0.417 8.3904087243 20.4351461826 -5.3776665012 # SOLV-1246-TIP3-H2-HT - 4170 1247 60 -0.834 8.9645511965 23.0419824957 -7.1944186291 # SOLV-1247-TIP3-OH2-OT - 4171 1247 18 0.417 8.6921279180 23.9652591396 -7.2305384811 # SOLV-1247-TIP3-H1-HT - 4172 1247 18 0.417 9.9431306429 23.1164419209 -7.1113946864 # SOLV-1247-TIP3-H2-HT - 4173 1248 60 -0.834 -0.0306448071 19.3482852848 -5.6823573718 # SOLV-1248-TIP3-OH2-OT - 4174 1248 18 0.417 -0.9093381674 18.9462498086 -5.8370386029 # SOLV-1248-TIP3-H1-HT - 4175 1248 18 0.417 0.3996182438 19.2269516904 -6.5518953327 # SOLV-1248-TIP3-H2-HT - 4176 1249 60 -0.834 2.4086343003 14.3351026917 -9.5812601135 # SOLV-1249-TIP3-OH2-OT - 4177 1249 18 0.417 2.2357595928 15.2702077539 -9.8208461509 # SOLV-1249-TIP3-H1-HT - 4178 1249 18 0.417 1.7240688844 13.8628595422 -10.0928732438 # SOLV-1249-TIP3-H2-HT - 4179 1250 60 -0.834 3.7887639202 18.5001006130 -6.2701987515 # SOLV-1250-TIP3-OH2-OT - 4180 1250 18 0.417 3.3962878091 18.1285207249 -5.4604443989 # SOLV-1250-TIP3-H1-HT - 4181 1250 18 0.417 3.0016609913 18.5051987262 -6.8565816096 # SOLV-1250-TIP3-H2-HT - 4182 1251 60 -0.834 6.3339860226 17.7823927285 -7.2313174303 # SOLV-1251-TIP3-OH2-OT - 4183 1251 18 0.417 5.4558500177 17.8083895444 -6.8017539869 # SOLV-1251-TIP3-H1-HT - 4184 1251 18 0.417 6.8480366321 17.2256175507 -6.6107548888 # SOLV-1251-TIP3-H2-HT - 4185 1252 60 -0.834 8.1276280019 16.6435425011 -5.3692248807 # SOLV-1252-TIP3-OH2-OT - 4186 1252 18 0.417 8.0913606365 15.6628701812 -5.4400608810 # SOLV-1252-TIP3-H1-HT - 4187 1252 18 0.417 7.8919480680 16.7789257684 -4.4279240172 # SOLV-1252-TIP3-H2-HT - 4188 1253 60 -0.834 -2.1114458268 17.4369613473 -6.1800935539 # SOLV-1253-TIP3-OH2-OT - 4189 1253 18 0.417 -2.1105194677 16.5451461284 -6.5716918916 # SOLV-1253-TIP3-H1-HT - 4190 1253 18 0.417 -2.3110746088 17.2469875969 -5.2452706858 # SOLV-1253-TIP3-H2-HT - 4191 1254 60 -0.834 2.4613938440 13.6529754545 -6.9799265297 # SOLV-1254-TIP3-OH2-OT - 4192 1254 18 0.417 3.1094025585 12.9194737980 -6.9839695770 # SOLV-1254-TIP3-H1-HT - 4193 1254 18 0.417 2.4540700685 13.8952272122 -7.9324042682 # SOLV-1254-TIP3-H2-HT - 4194 1255 60 -0.834 3.4566034913 15.4961718873 -5.1878204012 # SOLV-1255-TIP3-OH2-OT - 4195 1255 18 0.417 3.1753248378 14.8984059488 -5.9087033760 # SOLV-1255-TIP3-H1-HT - 4196 1255 18 0.417 2.7074763848 16.1298810371 -5.1412622157 # SOLV-1255-TIP3-H2-HT - 4197 1256 60 -0.834 13.2691783255 22.6699796763 -17.5512097595 # SOLV-1256-TIP3-OH2-OT - 4198 1256 18 0.417 12.3809274484 22.3402319491 -17.2894365544 # SOLV-1256-TIP3-H1-HT - 4199 1256 18 0.417 13.7465205332 22.7046106082 -16.7015085801 # SOLV-1256-TIP3-H2-HT - 4200 1257 60 -0.834 13.3667715213 22.6103416790 -21.0945266175 # SOLV-1257-TIP3-OH2-OT - 4201 1257 18 0.417 12.5545584420 23.0773819058 -21.3944866305 # SOLV-1257-TIP3-H1-HT - 4202 1257 18 0.417 13.7072248501 23.2507292115 -20.4556390427 # SOLV-1257-TIP3-H2-HT - 4203 1258 60 -0.834 11.6628050905 19.9198998549 -22.8413049951 # SOLV-1258-TIP3-OH2-OT - 4204 1258 18 0.417 11.8587773971 20.3289850504 -23.6917256918 # SOLV-1258-TIP3-H1-HT - 4205 1258 18 0.417 11.3377359633 19.0318592053 -23.1060828723 # SOLV-1258-TIP3-H2-HT - 4206 1259 60 -0.834 10.7866675585 21.4685745455 -17.0019945419 # SOLV-1259-TIP3-OH2-OT - 4207 1259 18 0.417 10.7700595511 20.5432048930 -17.2944633196 # SOLV-1259-TIP3-H1-HT - 4208 1259 18 0.417 10.3580960357 21.3934033129 -16.1161717944 # SOLV-1259-TIP3-H2-HT - 4209 1260 60 -0.834 -4.4960068918 22.5679156984 -12.8228705587 # SOLV-1260-TIP3-OH2-OT - 4210 1260 18 0.417 -4.3725648614 22.8217867037 -13.7549483629 # SOLV-1260-TIP3-H1-HT - 4211 1260 18 0.417 -3.5633153203 22.5785679524 -12.5019925920 # SOLV-1260-TIP3-H2-HT - 4212 1261 60 -0.834 11.6481482763 23.3781725620 -6.9380185247 # SOLV-1261-TIP3-OH2-OT - 4213 1261 18 0.417 12.2675143941 22.6262405358 -7.0062273420 # SOLV-1261-TIP3-H1-HT - 4214 1261 18 0.417 11.8620763859 23.8897760012 -7.7442067107 # SOLV-1261-TIP3-H2-HT - 4215 1262 60 -0.834 13.2955171561 21.1199700083 -7.2165322087 # SOLV-1262-TIP3-OH2-OT - 4216 1262 18 0.417 12.3937686354 20.7267768172 -7.2280289349 # SOLV-1262-TIP3-H1-HT - 4217 1262 18 0.417 13.8311764342 20.3017386835 -7.2187619318 # SOLV-1262-TIP3-H2-HT - 4218 1263 60 -0.834 10.7157321406 17.3944169506 -23.2018363958 # SOLV-1263-TIP3-OH2-OT - 4219 1263 18 0.417 11.4223959980 16.8216239671 -22.8323888845 # SOLV-1263-TIP3-H1-HT - 4220 1263 18 0.417 9.9581781689 17.2184088063 -22.6146195226 # SOLV-1263-TIP3-H2-HT - 4221 1264 60 -0.834 10.6855428071 19.0087204846 -18.7645384395 # SOLV-1264-TIP3-OH2-OT - 4222 1264 18 0.417 10.9465715914 18.0591292787 -18.7389824344 # SOLV-1264-TIP3-H1-HT - 4223 1264 18 0.417 11.4491382026 19.3837748345 -19.2472322244 # SOLV-1264-TIP3-H2-HT - 4224 1265 60 -0.834 11.2380944217 19.1195940521 -13.3571806585 # SOLV-1265-TIP3-OH2-OT - 4225 1265 18 0.417 11.9997389823 19.7305600153 -13.4215962254 # SOLV-1265-TIP3-H1-HT - 4226 1265 18 0.417 10.8605222276 19.4149926970 -12.4989127517 # SOLV-1265-TIP3-H2-HT - 4227 1266 60 -0.834 11.1227142110 20.2522357534 -10.8200544487 # SOLV-1266-TIP3-OH2-OT - 4228 1266 18 0.417 10.2970837204 20.4445821114 -10.3327282268 # SOLV-1266-TIP3-H1-HT - 4229 1266 18 0.417 11.6309574888 21.0611526361 -10.6416188737 # SOLV-1266-TIP3-H2-HT - 4230 1267 60 -0.834 -4.4579759599 18.6776034496 -7.2185740696 # SOLV-1267-TIP3-OH2-OT - 4231 1267 18 0.417 -3.6180853999 18.5301644684 -6.7393003070 # SOLV-1267-TIP3-H1-HT - 4232 1267 18 0.417 -4.9198152545 17.8387726825 -6.9968131602 # SOLV-1267-TIP3-H2-HT - 4233 1268 60 -0.834 13.0348794060 14.2317290180 -5.5617071199 # SOLV-1268-TIP3-OH2-OT - 4234 1268 18 0.417 13.9143148760 14.1564166626 -5.1533395820 # SOLV-1268-TIP3-H1-HT - 4235 1268 18 0.417 13.1255720646 15.0846410772 -6.0317701137 # SOLV-1268-TIP3-H2-HT - 4236 1269 60 -0.834 11.2855369227 16.2853654904 -18.7271326626 # SOLV-1269-TIP3-OH2-OT - 4237 1269 18 0.417 11.4015035909 15.8475946924 -17.8567577646 # SOLV-1269-TIP3-H1-HT - 4238 1269 18 0.417 10.5804698563 15.7146307734 -19.1046210335 # SOLV-1269-TIP3-H2-HT - 4239 1270 60 -0.834 -3.4108860361 17.0472333688 -14.0257631921 # SOLV-1270-TIP3-OH2-OT - 4240 1270 18 0.417 -2.9329912807 16.1933844732 -13.9978763159 # SOLV-1270-TIP3-H1-HT - 4241 1270 18 0.417 -2.7029633231 17.6591543887 -13.7633235919 # SOLV-1270-TIP3-H2-HT - 4242 1271 60 -0.834 -5.2526117398 19.9666598983 -13.2651296916 # SOLV-1271-TIP3-OH2-OT - 4243 1271 18 0.417 -4.4883093534 19.7672955119 -13.8364675099 # SOLV-1271-TIP3-H1-HT - 4244 1271 18 0.417 -5.0476279992 20.8900470049 -13.0197368171 # SOLV-1271-TIP3-H2-HT - 4245 1272 60 -0.834 13.0849547241 16.3509984599 -7.2835741313 # SOLV-1272-TIP3-OH2-OT - 4246 1272 18 0.417 12.2618176072 16.8573427273 -7.4610490018 # SOLV-1272-TIP3-H1-HT - 4247 1272 18 0.417 12.9161035508 15.5924429249 -7.8782064497 # SOLV-1272-TIP3-H2-HT - 4248 1273 60 -0.834 12.9383036794 16.1120812282 -22.1306965681 # SOLV-1273-TIP3-OH2-OT - 4249 1273 18 0.417 13.6009628673 15.6849465308 -22.6877828238 # SOLV-1273-TIP3-H1-HT - 4250 1273 18 0.417 13.4844966244 16.8101602205 -21.7108722659 # SOLV-1273-TIP3-H2-HT - 4251 1274 60 -0.834 -4.6463693172 16.0117805459 -19.1288083214 # SOLV-1274-TIP3-OH2-OT - 4252 1274 18 0.417 -5.6030704117 16.1030955712 -18.9734568040 # SOLV-1274-TIP3-H1-HT - 4253 1274 18 0.417 -4.4530427659 16.7887534202 -19.6906533583 # SOLV-1274-TIP3-H2-HT - 4254 1275 60 -0.834 -4.6777456884 14.7254265443 -10.8101891040 # SOLV-1275-TIP3-OH2-OT - 4255 1275 18 0.417 -5.3262209606 14.7501095138 -10.0869677975 # SOLV-1275-TIP3-H1-HT - 4256 1275 18 0.417 -5.0363274413 15.4267681768 -11.3917006012 # SOLV-1275-TIP3-H2-HT - 4257 1276 60 -0.834 12.0485563051 14.3158383019 -8.9805251434 # SOLV-1276-TIP3-OH2-OT - 4258 1276 18 0.417 11.2990251114 14.2459209567 -9.5938450575 # SOLV-1276-TIP3-H1-HT - 4259 1276 18 0.417 12.4815893077 13.4511228731 -9.1315938227 # SOLV-1276-TIP3-H2-HT - 4260 1277 60 -0.834 4.9836581549 15.7464764907 -15.2292408217 # SOLV-1277-TIP3-OH2-OT - 4261 1277 18 0.417 4.6082920984 15.0518860695 -14.6599747842 # SOLV-1277-TIP3-H1-HT - 4262 1277 18 0.417 5.7934149640 15.9894175295 -14.7419223797 # SOLV-1277-TIP3-H2-HT - 4263 1278 60 -0.834 10.4266778838 14.0193453538 -14.6242411094 # SOLV-1278-TIP3-OH2-OT - 4264 1278 18 0.417 10.9896126866 14.5663585255 -15.2139694080 # SOLV-1278-TIP3-H1-HT - 4265 1278 18 0.417 9.5309366536 14.3464562136 -14.8724831260 # SOLV-1278-TIP3-H2-HT - 4266 1279 60 -0.834 12.1722171824 15.0491653135 -16.4314510012 # SOLV-1279-TIP3-OH2-OT - 4267 1279 18 0.417 12.8768119744 14.4182644587 -16.6884321520 # SOLV-1279-TIP3-H1-HT - 4268 1279 18 0.417 12.7116008492 15.8541077599 -16.2607712027 # SOLV-1279-TIP3-H2-HT - 4269 1280 60 -0.834 -2.2582323106 14.3627838790 -17.0006936752 # SOLV-1280-TIP3-OH2-OT - 4270 1280 18 0.417 -3.1871474278 14.1641989535 -17.2529666696 # SOLV-1280-TIP3-H1-HT - 4271 1280 18 0.417 -1.8656720253 13.4659370838 -17.0732417756 # SOLV-1280-TIP3-H2-HT - 4272 1281 60 -0.834 -3.6074490015 14.2503159422 -20.9478428164 # SOLV-1281-TIP3-OH2-OT - 4273 1281 18 0.417 -2.9180490022 14.8657102533 -21.2789738919 # SOLV-1281-TIP3-H1-HT - 4274 1281 18 0.417 -3.9978719472 14.7945765177 -20.2264301644 # SOLV-1281-TIP3-H2-HT - 4275 1282 60 -0.834 2.4703838261 14.0881721080 -16.8852449216 # SOLV-1282-TIP3-OH2-OT - 4276 1282 18 0.417 3.1980128562 14.6141281051 -17.2556772443 # SOLV-1282-TIP3-H1-HT - 4277 1282 18 0.417 2.7034910808 14.0699399113 -15.9381438984 # SOLV-1282-TIP3-H2-HT - 4278 1283 60 -0.834 7.8984335518 14.4994499022 -15.5207368785 # SOLV-1283-TIP3-OH2-OT - 4279 1283 18 0.417 7.7902904303 14.3038494667 -16.4538121585 # SOLV-1283-TIP3-H1-HT - 4280 1283 18 0.417 7.4298360644 13.7429937709 -15.1034758611 # SOLV-1283-TIP3-H2-HT - 4281 1284 60 -0.834 9.2692462934 14.6383738447 -19.6464849076 # SOLV-1284-TIP3-OH2-OT - 4282 1284 18 0.417 8.4581461510 15.1714264645 -19.5364941596 # SOLV-1284-TIP3-H1-HT - 4283 1284 18 0.417 8.9045613308 13.7385016063 -19.4935821393 # SOLV-1284-TIP3-H2-HT - 4284 1285 60 -0.834 -1.7074997185 15.9926970128 -22.0102870937 # SOLV-1285-TIP3-OH2-OT - 4285 1285 18 0.417 -1.4349721874 15.5952766623 -22.8592003438 # SOLV-1285-TIP3-H1-HT - 4286 1285 18 0.417 -0.8562074233 16.3088340191 -21.6440846837 # SOLV-1285-TIP3-H2-HT - 4287 1286 60 -0.834 3.4393094836 16.5033942820 -20.1437461708 # SOLV-1286-TIP3-OH2-OT - 4288 1286 18 0.417 3.8289538210 15.9318936734 -19.4564739216 # SOLV-1286-TIP3-H1-HT - 4289 1286 18 0.417 3.6067979316 17.3728174829 -19.7138686307 # SOLV-1286-TIP3-H2-HT - 4290 1287 60 -0.834 -2.1806048635 14.8463332207 -7.4317210035 # SOLV-1287-TIP3-OH2-OT - 4291 1287 18 0.417 -2.8091619108 14.1716004461 -7.1168827283 # SOLV-1287-TIP3-H1-HT - 4292 1287 18 0.417 -1.3713413738 14.6016860693 -6.9346581014 # SOLV-1287-TIP3-H2-HT - 4293 1288 60 -0.834 0.0941164667 14.1342645686 -5.8603886232 # SOLV-1288-TIP3-OH2-OT - 4294 1288 18 0.417 0.9025789880 13.9512449151 -6.3911112732 # SOLV-1288-TIP3-H1-HT - 4295 1288 18 0.417 0.5212616201 14.2080404626 -4.9880687824 # SOLV-1288-TIP3-H2-HT - 4296 1289 60 -0.834 8.1736387384 13.9025684245 -5.4966470486 # SOLV-1289-TIP3-OH2-OT - 4297 1289 18 0.417 8.0940007673 13.3865632744 -4.6610926203 # SOLV-1289-TIP3-H1-HT - 4298 1289 18 0.417 9.0838231773 13.6728768034 -5.7833081542 # SOLV-1289-TIP3-H2-HT - 4299 1290 60 -0.834 16.9942542640 22.5319386947 -12.0478677103 # SOLV-1290-TIP3-OH2-OT - 4300 1290 18 0.417 17.0268562763 21.6904842372 -11.5569246286 # SOLV-1290-TIP3-H1-HT - 4301 1290 18 0.417 17.3964031299 23.1263628649 -11.3990517294 # SOLV-1290-TIP3-H2-HT - 4302 1291 60 -0.834 14.6819479137 20.4072232588 -18.3799699167 # SOLV-1291-TIP3-OH2-OT - 4303 1291 18 0.417 14.2662372674 21.2366442039 -18.0715924543 # SOLV-1291-TIP3-H1-HT - 4304 1291 18 0.417 14.0193528567 20.1188751542 -19.0304218623 # SOLV-1291-TIP3-H2-HT - 4305 1292 60 -0.834 15.2481618751 22.5651158332 -15.5338820675 # SOLV-1292-TIP3-OH2-OT - 4306 1292 18 0.417 15.4190468303 21.6472130158 -15.2252700593 # SOLV-1292-TIP3-H1-HT - 4307 1292 18 0.417 16.0863546488 22.7637527712 -15.9667799900 # SOLV-1292-TIP3-H2-HT - 4308 1293 60 -0.834 19.2216845917 17.8166977045 -15.4816724972 # SOLV-1293-TIP3-OH2-OT - 4309 1293 18 0.417 19.4470002805 18.6441587807 -15.9559124594 # SOLV-1293-TIP3-H1-HT - 4310 1293 18 0.417 18.7835636685 17.3142716809 -16.1982900490 # SOLV-1293-TIP3-H2-HT - 4311 1294 60 -0.834 15.9110846654 20.0288826589 -14.8074824827 # SOLV-1294-TIP3-OH2-OT - 4312 1294 18 0.417 16.6115582139 19.6244803766 -14.2531832422 # SOLV-1294-TIP3-H1-HT - 4313 1294 18 0.417 16.1906759098 19.7209939878 -15.6963752330 # SOLV-1294-TIP3-H2-HT - 4314 1295 60 -0.834 20.7250859451 21.5408721706 -15.2727305413 # SOLV-1295-TIP3-OH2-OT - 4315 1295 18 0.417 21.5451565464 21.0234875552 -15.1155025273 # SOLV-1295-TIP3-H1-HT - 4316 1295 18 0.417 20.2614681536 20.9410680242 -15.8970528899 # SOLV-1295-TIP3-H2-HT - 4317 1296 60 -0.834 18.0883918381 16.7748299723 -11.3306390256 # SOLV-1296-TIP3-OH2-OT - 4318 1296 18 0.417 17.8703862353 17.4677802396 -11.9823791592 # SOLV-1296-TIP3-H1-HT - 4319 1296 18 0.417 17.3968227798 16.9166261665 -10.6494075205 # SOLV-1296-TIP3-H2-HT - 4320 1297 60 -0.834 17.7491337565 18.5827415876 -13.3897247188 # SOLV-1297-TIP3-OH2-OT - 4321 1297 18 0.417 18.3904351595 19.1667822800 -12.9188850798 # SOLV-1297-TIP3-H1-HT - 4322 1297 18 0.417 18.3505427765 18.2238241667 -14.0888654266 # SOLV-1297-TIP3-H2-HT - 4323 1298 60 -0.834 21.4880574140 13.6275869802 -14.1681568295 # SOLV-1298-TIP3-OH2-OT - 4324 1298 18 0.417 21.2005603431 12.7100183950 -13.9753683632 # SOLV-1298-TIP3-H1-HT - 4325 1298 18 0.417 20.8073915702 14.1475291074 -13.6949115705 # SOLV-1298-TIP3-H2-HT - 4326 1299 60 -0.834 18.6889371630 23.1379223258 -16.5430506491 # SOLV-1299-TIP3-OH2-OT - 4327 1299 18 0.417 18.9077968047 22.8941823133 -17.4628269915 # SOLV-1299-TIP3-H1-HT - 4328 1299 18 0.417 19.4521333957 22.7692203929 -16.0553540229 # SOLV-1299-TIP3-H2-HT - 4329 1300 60 -0.834 20.2120559148 22.4782736525 -12.7295831297 # SOLV-1300-TIP3-OH2-OT - 4330 1300 18 0.417 20.4105535383 22.2817867193 -13.6742377170 # SOLV-1300-TIP3-H1-HT - 4331 1300 18 0.417 19.9197290566 23.4109232952 -12.7852801575 # SOLV-1300-TIP3-H2-HT - 4332 1301 60 -0.834 17.7496064563 23.0118836776 -9.1997484580 # SOLV-1301-TIP3-OH2-OT - 4333 1301 18 0.417 17.7322112532 23.8797816055 -8.7657297160 # SOLV-1301-TIP3-H1-HT - 4334 1301 18 0.417 16.7965426918 22.7772777998 -9.1146017829 # SOLV-1301-TIP3-H2-HT - 4335 1302 60 -0.834 18.3637174374 22.8364038314 -19.3653863745 # SOLV-1302-TIP3-OH2-OT - 4336 1302 18 0.417 18.0709370657 23.5209553237 -19.9824894685 # SOLV-1302-TIP3-H1-HT - 4337 1302 18 0.417 17.8577459544 22.0705417050 -19.6618585370 # SOLV-1302-TIP3-H2-HT - 4338 1303 60 -0.834 19.2761533734 14.8899804836 -12.9880955705 # SOLV-1303-TIP3-OH2-OT - 4339 1303 18 0.417 18.4892391801 14.8633882215 -13.5669595619 # SOLV-1303-TIP3-H1-HT - 4340 1303 18 0.417 19.0174409483 15.6183470527 -12.3870402683 # SOLV-1303-TIP3-H2-HT - 4341 1304 60 -0.834 23.7315935501 17.7343465090 -22.2267183951 # SOLV-1304-TIP3-OH2-OT - 4342 1304 18 0.417 22.9107330409 17.3802354395 -21.8457396627 # SOLV-1304-TIP3-H1-HT - 4343 1304 18 0.417 23.8871527457 17.1132493005 -22.9517790516 # SOLV-1304-TIP3-H2-HT - 4344 1305 60 -0.834 19.4848587014 20.0079745183 -11.8600202194 # SOLV-1305-TIP3-OH2-OT - 4345 1305 18 0.417 18.7988431055 20.1429240885 -11.1716075439 # SOLV-1305-TIP3-H1-HT - 4346 1305 18 0.417 19.6826906742 20.9322404528 -12.1354178478 # SOLV-1305-TIP3-H2-HT - 4347 1306 60 -0.834 19.4252655810 20.0243893732 -17.0742219247 # SOLV-1306-TIP3-OH2-OT - 4348 1306 18 0.417 18.4603761150 19.8949501454 -17.1958829405 # SOLV-1306-TIP3-H1-HT - 4349 1306 18 0.417 19.7633974020 19.7085907889 -17.9415964325 # SOLV-1306-TIP3-H2-HT - 4350 1307 60 -0.834 17.2419631588 20.2104250730 -10.2839632063 # SOLV-1307-TIP3-OH2-OT - 4351 1307 18 0.417 17.0923084122 20.8097213721 -9.5383831103 # SOLV-1307-TIP3-H1-HT - 4352 1307 18 0.417 16.7838846236 19.4083750697 -9.9892372680 # SOLV-1307-TIP3-H2-HT - 4353 1308 60 -0.834 20.8166820683 17.3803080176 -23.5356473969 # SOLV-1308-TIP3-OH2-OT - 4354 1308 18 0.417 20.2459467778 17.3066148955 -22.7511532582 # SOLV-1308-TIP3-H1-HT - 4355 1308 18 0.417 20.1482921109 17.5160122656 -24.2359954638 # SOLV-1308-TIP3-H2-HT - 4356 1309 60 -0.834 13.9435196897 17.0543729991 -16.1921944843 # SOLV-1309-TIP3-OH2-OT - 4357 1309 18 0.417 14.6430391794 17.2008265607 -15.5397236665 # SOLV-1309-TIP3-H1-HT - 4358 1309 18 0.417 14.4230397582 16.8738049555 -17.0174312429 # SOLV-1309-TIP3-H2-HT - 4359 1310 60 -0.834 14.5994725717 18.0006516835 -20.9826088457 # SOLV-1310-TIP3-OH2-OT - 4360 1310 18 0.417 15.3643926874 18.4657544663 -21.3830823297 # SOLV-1310-TIP3-H1-HT - 4361 1310 18 0.417 14.0264881651 18.7631464482 -20.7677992374 # SOLV-1310-TIP3-H2-HT - 4362 1311 60 -0.834 21.8234586187 17.4266164955 -16.2637524321 # SOLV-1311-TIP3-OH2-OT - 4363 1311 18 0.417 20.9939723483 17.2979791340 -15.7707756698 # SOLV-1311-TIP3-H1-HT - 4364 1311 18 0.417 22.4168664447 17.7327179937 -15.5614192271 # SOLV-1311-TIP3-H2-HT - 4365 1312 60 -0.834 16.8542277294 19.1992480731 -17.2661206333 # SOLV-1312-TIP3-OH2-OT - 4366 1312 18 0.417 16.0874151398 19.5221611136 -17.7954004850 # SOLV-1312-TIP3-H1-HT - 4367 1312 18 0.417 17.0501020022 18.3254704252 -17.6584946792 # SOLV-1312-TIP3-H2-HT - 4368 1313 60 -0.834 20.3138397576 19.1035021169 -19.4439206145 # SOLV-1313-TIP3-OH2-OT - 4369 1313 18 0.417 21.2821582178 19.1842612219 -19.4097964613 # SOLV-1313-TIP3-H1-HT - 4370 1313 18 0.417 20.0688301465 19.6431615911 -20.2317995090 # SOLV-1313-TIP3-H2-HT - 4371 1314 60 -0.834 19.4234605953 20.2756471664 -21.7028060591 # SOLV-1314-TIP3-OH2-OT - 4372 1314 18 0.417 18.6604933200 20.1899186024 -22.2894148716 # SOLV-1314-TIP3-H1-HT - 4373 1314 18 0.417 20.0797304391 20.7396663209 -22.2627786914 # SOLV-1314-TIP3-H2-HT - 4374 1315 60 -0.834 22.9947285824 19.9625004879 -14.8271989651 # SOLV-1315-TIP3-OH2-OT - 4375 1315 18 0.417 23.9004338291 19.8277812868 -15.1418842723 # SOLV-1315-TIP3-H1-HT - 4376 1315 18 0.417 23.1404530390 19.8674276534 -13.8642794292 # SOLV-1315-TIP3-H2-HT - 4377 1316 60 -0.834 17.9692243644 16.5888061333 -17.6314952046 # SOLV-1316-TIP3-OH2-OT - 4378 1316 18 0.417 17.3998776367 15.8215058969 -17.3893673987 # SOLV-1316-TIP3-H1-HT - 4379 1316 18 0.417 18.6326812656 16.1420942916 -18.1715101988 # SOLV-1316-TIP3-H2-HT - 4380 1317 60 -0.834 21.8944229230 18.5205652179 -11.6926698037 # SOLV-1317-TIP3-OH2-OT - 4381 1317 18 0.417 21.2303154475 19.2270406569 -11.7739719109 # SOLV-1317-TIP3-H1-HT - 4382 1317 18 0.417 22.6219648128 18.9447859717 -11.1885851658 # SOLV-1317-TIP3-H2-HT - 4383 1318 60 -0.834 15.1097410931 22.2501504908 -9.0643841100 # SOLV-1318-TIP3-OH2-OT - 4384 1318 18 0.417 14.7632565098 22.0101147258 -8.1825982282 # SOLV-1318-TIP3-H1-HT - 4385 1318 18 0.417 14.2886232137 22.4712444445 -9.5220413885 # SOLV-1318-TIP3-H2-HT - 4386 1319 60 -0.834 21.6381946109 22.0894030554 -6.8308573761 # SOLV-1319-TIP3-OH2-OT - 4387 1319 18 0.417 20.9186547660 21.7247945533 -7.3813695153 # SOLV-1319-TIP3-H1-HT - 4388 1319 18 0.417 22.2741202548 22.3308352957 -7.5105948047 # SOLV-1319-TIP3-H2-HT - 4389 1320 60 -0.834 15.8337570327 22.5203628831 -22.2798778557 # SOLV-1320-TIP3-OH2-OT - 4390 1320 18 0.417 16.0059274056 23.3400734479 -21.7697908849 # SOLV-1320-TIP3-H1-HT - 4391 1320 18 0.417 14.8898580472 22.4074582917 -22.0460915099 # SOLV-1320-TIP3-H2-HT - 4392 1321 60 -0.834 16.1817019871 17.2784997274 -9.3178086339 # SOLV-1321-TIP3-OH2-OT - 4393 1321 18 0.417 15.5702538496 17.7695999600 -8.7396583903 # SOLV-1321-TIP3-H1-HT - 4394 1321 18 0.417 16.3349133152 16.4773918122 -8.7653065952 # SOLV-1321-TIP3-H2-HT - 4395 1322 60 -0.834 22.9660382672 18.3931612224 -18.4962086751 # SOLV-1322-TIP3-OH2-OT - 4396 1322 18 0.417 23.8145793350 18.4316607244 -18.0044536925 # SOLV-1322-TIP3-H1-HT - 4397 1322 18 0.417 22.3978786760 18.1328313024 -17.7299044857 # SOLV-1322-TIP3-H2-HT - 4398 1323 60 -0.834 23.4147573768 19.4848319850 -9.5210268347 # SOLV-1323-TIP3-OH2-OT - 4399 1323 18 0.417 22.7134884253 19.9303438278 -9.0404132653 # SOLV-1323-TIP3-H1-HT - 4400 1323 18 0.417 24.0209249496 19.2027424248 -8.8115053041 # SOLV-1323-TIP3-H2-HT - 4401 1324 60 -0.834 19.4565999178 16.9831974314 -21.0802598821 # SOLV-1324-TIP3-OH2-OT - 4402 1324 18 0.417 19.3707165111 17.7507974917 -20.4844397468 # SOLV-1324-TIP3-H1-HT - 4403 1324 18 0.417 20.3299733857 16.6506596665 -20.7941323815 # SOLV-1324-TIP3-H2-HT - 4404 1325 60 -0.834 16.1492527057 19.8082601706 -22.4555365669 # SOLV-1325-TIP3-OH2-OT - 4405 1325 18 0.417 16.2009816534 20.7841094771 -22.3489372219 # SOLV-1325-TIP3-H1-HT - 4406 1325 18 0.417 15.6408799567 19.7664981263 -23.2790088131 # SOLV-1325-TIP3-H2-HT - 4407 1326 60 -0.834 16.7874588210 14.6806680215 -14.2307832168 # SOLV-1326-TIP3-OH2-OT - 4408 1326 18 0.417 16.7601428830 14.5692268624 -15.2052537303 # SOLV-1326-TIP3-H1-HT - 4409 1326 18 0.417 16.4852407940 13.8045676578 -13.9193870569 # SOLV-1326-TIP3-H2-HT - 4410 1327 60 -0.834 16.2585477342 22.5323692209 -6.1800351937 # SOLV-1327-TIP3-OH2-OT - 4411 1327 18 0.417 16.6496010973 21.6546523202 -6.2153799260 # SOLV-1327-TIP3-H1-HT - 4412 1327 18 0.417 16.0130950213 22.6168647625 -5.2368593622 # SOLV-1327-TIP3-H2-HT - 4413 1328 60 -0.834 20.3940035586 23.6354681212 -21.3454917954 # SOLV-1328-TIP3-OH2-OT - 4414 1328 18 0.417 20.1189423414 23.2570696016 -20.5005525821 # SOLV-1328-TIP3-H1-HT - 4415 1328 18 0.417 20.8124062328 22.8823162103 -21.7969854815 # SOLV-1328-TIP3-H2-HT - 4416 1329 60 -0.834 19.9789218139 21.3091968208 -8.8963009002 # SOLV-1329-TIP3-OH2-OT - 4417 1329 18 0.417 19.2596407707 21.9575721897 -9.0515880061 # SOLV-1329-TIP3-H1-HT - 4418 1329 18 0.417 20.7132046939 21.6706489311 -9.4357738829 # SOLV-1329-TIP3-H2-HT - 4419 1330 60 -0.834 21.4333758957 21.5910246294 -23.0240161002 # SOLV-1330-TIP3-OH2-OT - 4420 1330 18 0.417 21.1264557079 21.7047348932 -23.9465667158 # SOLV-1330-TIP3-H1-HT - 4421 1330 18 0.417 22.2095647438 21.0262324985 -23.1943411652 # SOLV-1330-TIP3-H2-HT - 4422 1331 60 -0.834 20.3395410082 18.7722003153 -7.8827889605 # SOLV-1331-TIP3-OH2-OT - 4423 1331 18 0.417 20.4041632207 18.0634215121 -8.5589926981 # SOLV-1331-TIP3-H1-HT - 4424 1331 18 0.417 20.1691980079 19.5686752538 -8.4285783085 # SOLV-1331-TIP3-H2-HT - 4425 1332 60 -0.834 20.5155846792 16.9229432983 -10.0153064276 # SOLV-1332-TIP3-OH2-OT - 4426 1332 18 0.417 21.0755135231 17.3995347525 -10.6721454692 # SOLV-1332-TIP3-H1-HT - 4427 1332 18 0.417 19.6603622473 16.8851174634 -10.4893090439 # SOLV-1332-TIP3-H2-HT - 4428 1333 60 -0.834 22.3653977617 22.2264681318 -9.8569454076 # SOLV-1333-TIP3-OH2-OT - 4429 1333 18 0.417 22.6830540058 21.9620351631 -10.7353719677 # SOLV-1333-TIP3-H1-HT - 4430 1333 18 0.417 22.1509798404 23.1745081839 -10.0013064801 # SOLV-1333-TIP3-H2-HT - 4431 1334 60 -0.834 18.7091405920 19.3556275097 -5.7082793546 # SOLV-1334-TIP3-OH2-OT - 4432 1334 18 0.417 17.9802363274 18.7065148108 -5.8140493503 # SOLV-1334-TIP3-H1-HT - 4433 1334 18 0.417 19.2342671701 19.1972767373 -6.5222968458 # SOLV-1334-TIP3-H2-HT - 4434 1335 60 -0.834 21.5779654024 14.3799304728 -9.8607552930 # SOLV-1335-TIP3-OH2-OT - 4435 1335 18 0.417 21.1673177768 15.2717300160 -9.8618334065 # SOLV-1335-TIP3-H1-HT - 4436 1335 18 0.417 20.8576818146 13.8355932505 -10.2351408344 # SOLV-1335-TIP3-H2-HT - 4437 1336 60 -0.834 22.6345011176 18.6787515349 -6.3020560332 # SOLV-1336-TIP3-OH2-OT - 4438 1336 18 0.417 22.2745381674 18.3504682498 -5.4634156828 # SOLV-1336-TIP3-H1-HT - 4439 1336 18 0.417 21.8217892828 18.6867906434 -6.8464471668 # SOLV-1336-TIP3-H2-HT - 4440 1337 60 -0.834 16.8209734583 17.3281306718 -5.8823456555 # SOLV-1337-TIP3-OH2-OT - 4441 1337 18 0.417 16.9091677199 16.5711662435 -6.4901310643 # SOLV-1337-TIP3-H1-HT - 4442 1337 18 0.417 16.7748716099 16.8539855920 -5.0351641126 # SOLV-1337-TIP3-H2-HT - 4443 1338 60 -0.834 21.9212018476 13.8457802866 -7.1619278862 # SOLV-1338-TIP3-OH2-OT - 4444 1338 18 0.417 22.1160725297 12.9122718531 -7.2400155581 # SOLV-1338-TIP3-H1-HT - 4445 1338 18 0.417 21.7551992160 14.0945918512 -8.0933474518 # SOLV-1338-TIP3-H2-HT - 4446 1339 60 -0.834 22.0779256248 15.3487704152 -4.8863469525 # SOLV-1339-TIP3-OH2-OT - 4447 1339 18 0.417 21.9971270263 14.8264732693 -5.7186295260 # SOLV-1339-TIP3-H1-HT - 4448 1339 18 0.417 21.3802424215 16.0227646904 -5.0183474965 # SOLV-1339-TIP3-H2-HT - 4449 1340 60 -0.834 14.3802273320 22.6009169516 -12.7884729513 # SOLV-1340-TIP3-OH2-OT - 4450 1340 18 0.417 14.4512872639 22.8774997965 -13.7180540653 # SOLV-1340-TIP3-H1-HT - 4451 1340 18 0.417 15.3248607383 22.6225188351 -12.5102115892 # SOLV-1340-TIP3-H2-HT - 4452 1341 60 -0.834 14.7252477697 18.6138781141 -7.2136528249 # SOLV-1341-TIP3-OH2-OT - 4453 1341 18 0.417 15.4791793429 18.3265803979 -6.6594352259 # SOLV-1341-TIP3-H1-HT - 4454 1341 18 0.417 14.1101690616 17.8590480478 -7.0813035805 # SOLV-1341-TIP3-H2-HT - 4455 1342 60 -0.834 15.3799009899 16.9690093170 -13.6132911011 # SOLV-1342-TIP3-OH2-OT - 4456 1342 18 0.417 15.8865162108 16.1406899928 -13.7710683721 # SOLV-1342-TIP3-H1-HT - 4457 1342 18 0.417 16.1118210865 17.6056368437 -13.5083500374 # SOLV-1342-TIP3-H2-HT - 4458 1343 60 -0.834 13.7937771444 19.9848904461 -13.0681571632 # SOLV-1343-TIP3-OH2-OT - 4459 1343 18 0.417 14.5071064592 19.8848448244 -13.7292865999 # SOLV-1343-TIP3-H1-HT - 4460 1343 18 0.417 13.9138754468 20.9360459029 -12.8477669508 # SOLV-1343-TIP3-H2-HT - 4461 1344 60 -0.834 14.1926886185 16.1239579565 -19.0121248617 # SOLV-1344-TIP3-OH2-OT - 4462 1344 18 0.417 13.2174914624 16.1470907390 -18.9798994443 # SOLV-1344-TIP3-H1-HT - 4463 1344 18 0.417 14.3919484428 16.8350676921 -19.6549357013 # SOLV-1344-TIP3-H2-HT - 4464 1345 60 -0.834 16.6038346373 14.3433324737 -16.9808443786 # SOLV-1345-TIP3-OH2-OT - 4465 1345 18 0.417 15.6820582239 14.1315486037 -17.2505905200 # SOLV-1345-TIP3-H1-HT - 4466 1345 18 0.417 17.0162472145 13.4570713439 -17.0811918411 # SOLV-1345-TIP3-H2-HT - 4467 1346 60 -0.834 15.2000612117 14.2640345540 -20.8542990661 # SOLV-1346-TIP3-OH2-OT - 4468 1346 18 0.417 15.8561560341 14.8685144079 -21.2640174444 # SOLV-1346-TIP3-H1-HT - 4469 1346 18 0.417 14.8493485514 14.8353729997 -20.1375660494 # SOLV-1346-TIP3-H2-HT - 4470 1347 60 -0.834 21.1860983394 14.0813202599 -16.8629719415 # SOLV-1347-TIP3-OH2-OT - 4471 1347 18 0.417 22.0964001196 14.0353862003 -17.1812362146 # SOLV-1347-TIP3-H1-HT - 4472 1347 18 0.417 21.3158176701 14.0434268492 -15.8885560602 # SOLV-1347-TIP3-H2-HT - 4473 1348 60 -0.834 17.0375342477 15.9850348268 -22.0526065160 # SOLV-1348-TIP3-OH2-OT - 4474 1348 18 0.417 17.3288529105 15.5753861148 -22.8912331966 # SOLV-1348-TIP3-H1-HT - 4475 1348 18 0.417 17.8786832968 16.3451561947 -21.6994728798 # SOLV-1348-TIP3-H2-HT - 4476 1349 60 -0.834 21.9855248470 16.3255472068 -20.0671213700 # SOLV-1349-TIP3-OH2-OT - 4477 1349 18 0.417 21.8939153522 15.7086560029 -19.3231774043 # SOLV-1349-TIP3-H1-HT - 4478 1349 18 0.417 22.2782104628 17.1393501229 -19.6062697700 # SOLV-1349-TIP3-H2-HT - 4479 1350 60 -0.834 16.6213057092 15.1019493461 -7.6544620647 # SOLV-1350-TIP3-OH2-OT - 4480 1350 18 0.417 16.0161315713 14.4844091914 -7.2034666022 # SOLV-1350-TIP3-H1-HT - 4481 1350 18 0.417 17.4662289501 14.8168119336 -7.2301885468 # SOLV-1350-TIP3-H2-HT - 4482 1351 60 -0.834 18.5014348508 14.1712404411 -5.9608161988 # SOLV-1351-TIP3-OH2-OT - 4483 1351 18 0.417 19.1203544224 13.4569428184 -5.7444270903 # SOLV-1351-TIP3-H1-HT - 4484 1351 18 0.417 17.7914540242 14.0337184627 -5.2970044837 # SOLV-1351-TIP3-H2-HT - 4485 1352 60 -0.834 -11.7910966181 -13.8722870354 1.7605195178 # SOLV-1352-TIP3-OH2-OT - 4486 1352 18 0.417 -11.9898512244 -12.9282462015 1.5896913901 # SOLV-1352-TIP3-H1-HT - 4487 1352 18 0.417 -12.4811354071 -14.3002024194 1.2201270237 # SOLV-1352-TIP3-H2-HT - 4488 1353 60 -0.834 -13.0600557215 -14.7612159417 5.6552820578 # SOLV-1353-TIP3-OH2-OT - 4489 1353 18 0.417 -12.8408653704 -15.2132613059 6.4950177738 # SOLV-1353-TIP3-H1-HT - 4490 1353 18 0.417 -13.5025958411 -15.4837956665 5.1729659800 # SOLV-1353-TIP3-H2-HT - 4491 1354 60 -0.834 -20.8821383410 -15.2217303492 6.8730611779 # SOLV-1354-TIP3-OH2-OT - 4492 1354 18 0.417 -20.9423656474 -16.0693780649 7.3505566803 # SOLV-1354-TIP3-H1-HT - 4493 1354 18 0.417 -19.9452145231 -15.0105392457 6.9846397410 # SOLV-1354-TIP3-H2-HT - 4494 1355 60 -0.834 -9.1495065329 -11.1204851481 3.6059846174 # SOLV-1355-TIP3-OH2-OT - 4495 1355 18 0.417 -9.6739812052 -11.9265100589 3.7152140762 # SOLV-1355-TIP3-H1-HT - 4496 1355 18 0.417 -8.9882842007 -10.8479566600 4.5341600267 # SOLV-1355-TIP3-H2-HT - 4497 1356 60 -0.834 -19.6437014421 -10.5579453195 5.3241556506 # SOLV-1356-TIP3-OH2-OT - 4498 1356 18 0.417 -19.8582999750 -11.4710381658 5.0223509579 # SOLV-1356-TIP3-H1-HT - 4499 1356 18 0.417 -18.7292656319 -10.7029302953 5.6115629865 # SOLV-1356-TIP3-H2-HT - 4500 1357 60 -0.834 -23.0511746622 -16.9124431159 0.9127819990 # SOLV-1357-TIP3-OH2-OT - 4501 1357 18 0.417 -23.6113928436 -16.2526067085 1.3382691120 # SOLV-1357-TIP3-H1-HT - 4502 1357 18 0.417 -23.7072769494 -17.5334781100 0.5557265137 # SOLV-1357-TIP3-H2-HT - 4503 1358 60 -0.834 -22.3462186457 -15.0716821476 3.3992550811 # SOLV-1358-TIP3-OH2-OT - 4504 1358 18 0.417 -22.1424731301 -16.0118900123 3.5780254980 # SOLV-1358-TIP3-H1-HT - 4505 1358 18 0.417 -21.8357364701 -14.9015929861 2.6023631445 # SOLV-1358-TIP3-H2-HT - 4506 1359 60 -0.834 -12.0934026386 -7.0478083903 4.2550673899 # SOLV-1359-TIP3-OH2-OT - 4507 1359 18 0.417 -11.8100120615 -7.8653551469 4.6930600242 # SOLV-1359-TIP3-H1-HT - 4508 1359 18 0.417 -12.7301569681 -6.7089664697 4.8996505551 # SOLV-1359-TIP3-H2-HT - 4509 1360 60 -0.834 -14.7081000553 -12.2797100732 5.9076228422 # SOLV-1360-TIP3-OH2-OT - 4510 1360 18 0.417 -14.3201914492 -13.0888895010 5.5255640657 # SOLV-1360-TIP3-H1-HT - 4511 1360 18 0.417 -13.9539468704 -12.0002916048 6.4653047063 # SOLV-1360-TIP3-H2-HT - 4512 1361 60 -0.834 -5.8229627786 -20.7847395861 6.6554344542 # SOLV-1361-TIP3-OH2-OT - 4513 1361 18 0.417 -5.6106935848 -19.9763104472 7.1496805677 # SOLV-1361-TIP3-H1-HT - 4514 1361 18 0.417 -5.3814594414 -20.6107042519 5.8042061238 # SOLV-1361-TIP3-H2-HT - 4515 1362 60 -0.834 -11.4687895766 -17.9837531898 5.9459716472 # SOLV-1362-TIP3-OH2-OT - 4516 1362 18 0.417 -11.2484507790 -18.9330971810 6.0500385358 # SOLV-1362-TIP3-H1-HT - 4517 1362 18 0.417 -11.6475347877 -17.9492539267 4.9848907622 # SOLV-1362-TIP3-H2-HT - 4518 1363 60 -0.834 -17.9900323562 -19.8607827239 3.3528116132 # SOLV-1363-TIP3-OH2-OT - 4519 1363 18 0.417 -17.9464380969 -18.9954928788 2.8941233944 # SOLV-1363-TIP3-H1-HT - 4520 1363 18 0.417 -18.4759905587 -20.3713085057 2.6691051456 # SOLV-1363-TIP3-H2-HT - 4521 1364 60 -0.834 -10.3468419202 -19.5948123315 1.5450663965 # SOLV-1364-TIP3-OH2-OT - 4522 1364 18 0.417 -9.8620669394 -19.9420299642 2.3331968218 # SOLV-1364-TIP3-H1-HT - 4523 1364 18 0.417 -9.6152876841 -19.1924495881 1.0432512053 # SOLV-1364-TIP3-H2-HT - 4524 1365 60 -0.834 -21.7914408438 -17.6974891771 3.9768908834 # SOLV-1365-TIP3-OH2-OT - 4525 1365 18 0.417 -21.0541171172 -18.1742185790 4.4065727188 # SOLV-1365-TIP3-H1-HT - 4526 1365 18 0.417 -21.6771223081 -18.0060558204 3.0554394401 # SOLV-1365-TIP3-H2-HT - 4527 1366 60 -0.834 -16.7797085467 -16.0039351660 3.6369070938 # SOLV-1366-TIP3-OH2-OT - 4528 1366 18 0.417 -15.9452350538 -16.4386927332 3.9117490522 # SOLV-1366-TIP3-H1-HT - 4529 1366 18 0.417 -17.1574827308 -16.6665854610 3.0168353922 # SOLV-1366-TIP3-H2-HT - 4530 1367 60 -0.834 -5.5720767908 -19.1946332386 9.0268505094 # SOLV-1367-TIP3-OH2-OT - 4531 1367 18 0.417 -6.1236347763 -18.4546425100 8.7035482856 # SOLV-1367-TIP3-H1-HT - 4532 1367 18 0.417 -6.2565442598 -19.6962837480 9.5014799314 # SOLV-1367-TIP3-H2-HT - 4533 1368 60 -0.834 -19.3472601827 -20.9332705745 7.4144568168 # SOLV-1368-TIP3-OH2-OT - 4534 1368 18 0.417 -19.6411628258 -20.3730206589 6.6694377448 # SOLV-1368-TIP3-H1-HT - 4535 1368 18 0.417 -20.0850454810 -20.7870015039 8.0499456625 # SOLV-1368-TIP3-H2-HT - 4536 1369 60 -0.834 -12.2007872053 -11.2975064057 0.8442259511 # SOLV-1369-TIP3-OH2-OT - 4537 1369 18 0.417 -12.4091463712 -11.2937173253 -0.1029206932 # SOLV-1369-TIP3-H1-HT - 4538 1369 18 0.417 -12.4447792708 -10.3898998122 1.1029242289 # SOLV-1369-TIP3-H2-HT - 4539 1370 60 -0.834 -16.8150635991 -13.1537213241 7.4265837694 # SOLV-1370-TIP3-OH2-OT - 4540 1370 18 0.417 -17.3742410532 -12.4148401759 7.7482839124 # SOLV-1370-TIP3-H1-HT - 4541 1370 18 0.417 -16.1105015547 -12.6845533313 6.9340349349 # SOLV-1370-TIP3-H2-HT - 4542 1371 60 -0.834 -9.1155067675 -20.1969799430 3.8722027330 # SOLV-1371-TIP3-OH2-OT - 4543 1371 18 0.417 -9.4333347673 -20.8905620057 4.4650480677 # SOLV-1371-TIP3-H1-HT - 4544 1371 18 0.417 -8.6088850409 -19.6261289560 4.4864711487 # SOLV-1371-TIP3-H2-HT - 4545 1372 60 -0.834 -19.7938397936 -19.1920466002 5.2977737464 # SOLV-1372-TIP3-OH2-OT - 4546 1372 18 0.417 -19.2356334432 -18.5847355430 5.8299978332 # SOLV-1372-TIP3-H1-HT - 4547 1372 18 0.417 -19.1276115825 -19.5083967285 4.6447851936 # SOLV-1372-TIP3-H2-HT - 4548 1373 60 -0.834 -18.4246105627 -11.1093525216 8.5203266138 # SOLV-1373-TIP3-OH2-OT - 4549 1373 18 0.417 -18.4500259741 -10.1352698860 8.4080293981 # SOLV-1373-TIP3-H1-HT - 4550 1373 18 0.417 -19.3538967284 -11.2661510041 8.7848012667 # SOLV-1373-TIP3-H2-HT - 4551 1374 60 -0.834 -22.5478791011 -11.6667978826 -0.8238326060 # SOLV-1374-TIP3-OH2-OT - 4552 1374 18 0.417 -23.5228198787 -11.7239979250 -0.8022962387 # SOLV-1374-TIP3-H1-HT - 4553 1374 18 0.417 -22.3744865211 -10.8012976601 -0.4313571129 # SOLV-1374-TIP3-H2-HT - 4554 1375 60 -0.834 -8.8909559469 -9.7857818174 6.0537752394 # SOLV-1375-TIP3-OH2-OT - 4555 1375 18 0.417 -9.8587533099 -9.7832131576 6.2352519542 # SOLV-1375-TIP3-H1-HT - 4556 1375 18 0.417 -8.7174673763 -8.8269453046 5.9361995548 # SOLV-1375-TIP3-H2-HT - 4557 1376 60 -0.834 -8.1394397489 -21.5760243518 7.9512132978 # SOLV-1376-TIP3-OH2-OT - 4558 1376 18 0.417 -8.9275875707 -21.6335826234 7.3904608347 # SOLV-1376-TIP3-H1-HT - 4559 1376 18 0.417 -7.4456233949 -21.3294368288 7.2967538077 # SOLV-1376-TIP3-H2-HT - 4560 1377 60 -0.834 -15.8267620532 -23.3002553748 4.4377739137 # SOLV-1377-TIP3-OH2-OT - 4561 1377 18 0.417 -15.8827126151 -24.2665620270 4.4485340191 # SOLV-1377-TIP3-H1-HT - 4562 1377 18 0.417 -16.6294959684 -23.0431014383 4.9419546221 # SOLV-1377-TIP3-H2-HT - 4563 1378 60 -0.834 -7.7679592882 -11.8138723672 9.5782697993 # SOLV-1378-TIP3-OH2-OT - 4564 1378 18 0.417 -7.8514298174 -12.3977006789 8.7921710129 # SOLV-1378-TIP3-H1-HT - 4565 1378 18 0.417 -7.6577020748 -10.9333153847 9.1610508943 # SOLV-1378-TIP3-H2-HT - 4566 1379 60 -0.834 -13.2733019728 -14.8083118165 -0.3845635658 # SOLV-1379-TIP3-OH2-OT - 4567 1379 18 0.417 -13.9484235429 -14.1660190272 -0.6869810250 # SOLV-1379-TIP3-H1-HT - 4568 1379 18 0.417 -12.6461250101 -14.8066082725 -1.1308443477 # SOLV-1379-TIP3-H2-HT - 4569 1380 60 -0.834 -13.1596184352 -16.0617787410 -3.8567745786 # SOLV-1380-TIP3-OH2-OT - 4570 1380 18 0.417 -12.5519884274 -15.8954378896 -3.1117635668 # SOLV-1380-TIP3-H1-HT - 4571 1380 18 0.417 -12.6199790710 -16.6911765496 -4.3788706351 # SOLV-1380-TIP3-H2-HT - 4572 1381 60 -0.834 -5.9772161420 -15.2166578772 7.8350268642 # SOLV-1381-TIP3-OH2-OT - 4573 1381 18 0.417 -6.7257655926 -14.5854056342 7.7570127992 # SOLV-1381-TIP3-H1-HT - 4574 1381 18 0.417 -5.4407224804 -14.9484081806 7.0553637220 # SOLV-1381-TIP3-H2-HT - 4575 1382 60 -0.834 -9.7179881286 -14.5657044040 0.1714700878 # SOLV-1382-TIP3-OH2-OT - 4576 1382 18 0.417 -10.4000421861 -14.3362858564 0.8463753472 # SOLV-1382-TIP3-H1-HT - 4577 1382 18 0.417 -9.1159857082 -15.1214299454 0.7107868340 # SOLV-1382-TIP3-H2-HT - 4578 1383 60 -0.834 -10.0546251991 -16.5345468414 9.5947474356 # SOLV-1383-TIP3-OH2-OT - 4579 1383 18 0.417 -10.1401369310 -15.8077861441 10.2399304568 # SOLV-1383-TIP3-H1-HT - 4580 1383 18 0.417 -10.7335364436 -16.2780065507 8.9358862599 # SOLV-1383-TIP3-H2-HT - 4581 1384 60 -0.834 -18.2134720205 -14.0234107854 2.3180116836 # SOLV-1384-TIP3-OH2-OT - 4582 1384 18 0.417 -18.5020057552 -14.4044631956 1.4617197284 # SOLV-1384-TIP3-H1-HT - 4583 1384 18 0.417 -17.6703763598 -14.7472222013 2.6945247965 # SOLV-1384-TIP3-H2-HT - 4584 1385 60 -0.834 -16.6993154739 -10.4529925882 4.9625796012 # SOLV-1385-TIP3-OH2-OT - 4585 1385 18 0.417 -16.7994819660 -10.6760163413 4.0241446837 # SOLV-1385-TIP3-H1-HT - 4586 1385 18 0.417 -16.0034924622 -11.0786041491 5.2514039728 # SOLV-1385-TIP3-H2-HT - 4587 1386 60 -0.834 -17.9571564313 -15.2704261628 6.0480698981 # SOLV-1386-TIP3-OH2-OT - 4588 1386 18 0.417 -17.4875879548 -15.3823825676 5.1933269559 # SOLV-1386-TIP3-H1-HT - 4589 1386 18 0.417 -17.5053761529 -14.4907083342 6.4332575999 # SOLV-1386-TIP3-H2-HT - 4590 1387 60 -0.834 -11.5479562304 -9.5765053794 6.4876320701 # SOLV-1387-TIP3-OH2-OT - 4591 1387 18 0.417 -11.7188439468 -8.9347234490 7.2062302068 # SOLV-1387-TIP3-H1-HT - 4592 1387 18 0.417 -11.9123254299 -10.4070259557 6.8667644853 # SOLV-1387-TIP3-H2-HT - 4593 1388 60 -0.834 -16.7720898891 -10.7890526235 10.6873076272 # SOLV-1388-TIP3-OH2-OT - 4594 1388 18 0.417 -17.3999245404 -10.1570762191 11.1057230259 # SOLV-1388-TIP3-H1-HT - 4595 1388 18 0.417 -17.3146527766 -11.0702581699 9.9192809052 # SOLV-1388-TIP3-H2-HT - 4596 1389 60 -0.834 -11.1044715076 -15.3432221323 -2.0657180480 # SOLV-1389-TIP3-OH2-OT - 4597 1389 18 0.417 -10.5462934485 -15.0025386043 -1.3302984939 # SOLV-1389-TIP3-H1-HT - 4598 1389 18 0.417 -10.5795913862 -15.0349069937 -2.8461968807 # SOLV-1389-TIP3-H2-HT - 4599 1390 60 -0.834 -19.9140293977 -14.8575695081 10.1208045454 # SOLV-1390-TIP3-OH2-OT - 4600 1390 18 0.417 -19.8822124963 -14.0402138716 10.6515654424 # SOLV-1390-TIP3-H1-HT - 4601 1390 18 0.417 -20.8691420722 -14.8805344991 9.8964994435 # SOLV-1390-TIP3-H2-HT - 4602 1391 60 -0.834 -12.6618022500 -8.5934908200 1.1747528232 # SOLV-1391-TIP3-OH2-OT - 4603 1391 18 0.417 -12.8716106280 -8.0683343249 1.9608995056 # SOLV-1391-TIP3-H1-HT - 4604 1391 18 0.417 -13.4279896200 -8.4231447105 0.5913978146 # SOLV-1391-TIP3-H2-HT - 4605 1392 60 -0.834 -18.6984993978 -8.9902457499 11.3672601858 # SOLV-1392-TIP3-OH2-OT - 4606 1392 18 0.417 -18.8060955899 -8.7124206237 10.4373898950 # SOLV-1392-TIP3-H1-HT - 4607 1392 18 0.417 -19.6364616500 -9.1356282671 11.6380998860 # SOLV-1392-TIP3-H2-HT - 4608 1393 60 -0.834 -7.6681970504 -23.6458450944 -2.7631979681 # SOLV-1393-TIP3-OH2-OT - 4609 1393 18 0.417 -8.2897918628 -23.2729157991 -2.1042213402 # SOLV-1393-TIP3-H1-HT - 4610 1393 18 0.417 -7.1074194947 -22.8627697440 -2.9600541937 # SOLV-1393-TIP3-H2-HT - 4611 1394 60 -0.834 -19.1125003606 -14.8709509826 -0.2473635906 # SOLV-1394-TIP3-OH2-OT - 4612 1394 18 0.417 -19.6678186426 -14.2396634646 -0.7508843132 # SOLV-1394-TIP3-H1-HT - 4613 1394 18 0.417 -19.6396729825 -15.6780754212 -0.2983090975 # SOLV-1394-TIP3-H2-HT - 4614 1395 60 -0.834 -5.8236314627 -9.4123406475 -4.1043058149 # SOLV-1395-TIP3-OH2-OT - 4615 1395 18 0.417 -5.8111068361 -8.6521903718 -3.4898530863 # SOLV-1395-TIP3-H1-HT - 4616 1395 18 0.417 -4.9174101784 -9.7722222897 -3.9736239662 # SOLV-1395-TIP3-H2-HT - 4617 1396 60 -0.834 -23.0011007765 -12.6131309328 8.7184836534 # SOLV-1396-TIP3-OH2-OT - 4618 1396 18 0.417 -23.5340367268 -12.8184680940 7.9386714872 # SOLV-1396-TIP3-H1-HT - 4619 1396 18 0.417 -22.8829573491 -13.5013821823 9.1039481436 # SOLV-1396-TIP3-H2-HT - 4620 1397 60 -0.834 -23.2304072273 -9.6961497558 5.4668809528 # SOLV-1397-TIP3-OH2-OT - 4621 1397 18 0.417 -22.3296940561 -10.0021608034 5.3036575589 # SOLV-1397-TIP3-H1-HT - 4622 1397 18 0.417 -23.0957473846 -9.1610309315 6.2684668197 # SOLV-1397-TIP3-H2-HT - 4623 1398 60 -0.834 -5.1445182019 -8.9129382421 11.5506342964 # SOLV-1398-TIP3-OH2-OT - 4624 1398 18 0.417 -5.3186382871 -9.8711971880 11.4703129385 # SOLV-1398-TIP3-H1-HT - 4625 1398 18 0.417 -6.0460724964 -8.5995593260 11.7939568772 # SOLV-1398-TIP3-H2-HT - 4626 1399 60 -0.834 -14.3717085410 -9.5771476499 10.0428567739 # SOLV-1399-TIP3-OH2-OT - 4627 1399 18 0.417 -14.3911249404 -8.7348393150 10.5481297027 # SOLV-1399-TIP3-H1-HT - 4628 1399 18 0.417 -15.2318722398 -9.9702499765 10.3130636054 # SOLV-1399-TIP3-H2-HT - 4629 1400 60 -0.834 -13.3337076177 -5.4925041142 -0.1534636066 # SOLV-1400-TIP3-OH2-OT - 4630 1400 18 0.417 -13.7690483523 -5.5830039939 -1.0196220914 # SOLV-1400-TIP3-H1-HT - 4631 1400 18 0.417 -13.7199816010 -4.6702299042 0.1948101946 # SOLV-1400-TIP3-H2-HT - 4632 1401 60 -0.834 -20.0778344921 -7.0778113339 1.9060236782 # SOLV-1401-TIP3-OH2-OT - 4633 1401 18 0.417 -19.9449603498 -7.4086954749 2.8209993931 # SOLV-1401-TIP3-H1-HT - 4634 1401 18 0.417 -20.6608646157 -7.7812955060 1.5460963851 # SOLV-1401-TIP3-H2-HT - 4635 1402 60 -0.834 -10.8548595701 -6.5175190183 -3.0446000366 # SOLV-1402-TIP3-OH2-OT - 4636 1402 18 0.417 -10.3291937900 -7.1049773413 -3.6272705665 # SOLV-1402-TIP3-H1-HT - 4637 1402 18 0.417 -10.6395219856 -6.8696443003 -2.1670551693 # SOLV-1402-TIP3-H2-HT - 4638 1403 60 -0.834 -11.0313548141 -6.9363444020 -0.1744003245 # SOLV-1403-TIP3-OH2-OT - 4639 1403 18 0.417 -11.8566591094 -6.3958917652 -0.2175196187 # SOLV-1403-TIP3-H1-HT - 4640 1403 18 0.417 -11.4329903876 -7.7289606039 0.2450466777 # SOLV-1403-TIP3-H2-HT - 4641 1404 60 -0.834 -8.0303873689 -17.6637028856 11.6717697156 # SOLV-1404-TIP3-OH2-OT - 4642 1404 18 0.417 -8.7573908201 -17.3154801566 11.1320379115 # SOLV-1404-TIP3-H1-HT - 4643 1404 18 0.417 -7.9972198260 -18.5922613902 11.3726715951 # SOLV-1404-TIP3-H2-HT - 4644 1405 60 -0.834 -20.9929079836 -11.0468796899 9.6236796394 # SOLV-1405-TIP3-OH2-OT - 4645 1405 18 0.417 -20.7382746591 -11.6053918785 10.3848067357 # SOLV-1405-TIP3-H1-HT - 4646 1405 18 0.417 -21.7618327288 -11.5533762725 9.2664964219 # SOLV-1405-TIP3-H2-HT - 4647 1406 60 -0.834 -18.2275375971 -22.8483070864 5.8417027806 # SOLV-1406-TIP3-OH2-OT - 4648 1406 18 0.417 -19.0528613361 -22.8478586926 5.3039756307 # SOLV-1406-TIP3-H1-HT - 4649 1406 18 0.417 -18.4995931105 -22.1719805223 6.4991415680 # SOLV-1406-TIP3-H2-HT - 4650 1407 60 -0.834 -13.6354854586 -22.8582865557 9.4366796104 # SOLV-1407-TIP3-OH2-OT - 4651 1407 18 0.417 -13.4460373450 -23.7117757712 9.8340263962 # SOLV-1407-TIP3-H1-HT - 4652 1407 18 0.417 -14.5792545568 -22.9522508679 9.1945028962 # SOLV-1407-TIP3-H2-HT - 4653 1408 60 -0.834 -10.4623647807 -19.2364322333 10.0932960026 # SOLV-1408-TIP3-OH2-OT - 4654 1408 18 0.417 -11.1530107155 -19.3271364011 10.7885327950 # SOLV-1408-TIP3-H1-HT - 4655 1408 18 0.417 -10.5214683079 -18.2921622751 9.8459771483 # SOLV-1408-TIP3-H2-HT - 4656 1409 60 -0.834 -9.5870636478 -14.6645532121 -4.1883907086 # SOLV-1409-TIP3-OH2-OT - 4657 1409 18 0.417 -9.7238644128 -14.6203879299 -5.1541285096 # SOLV-1409-TIP3-H1-HT - 4658 1409 18 0.417 -8.6319970143 -14.4666667796 -4.1280213931 # SOLV-1409-TIP3-H2-HT - 4659 1410 60 -0.834 -13.9670387700 -20.5989851767 -3.3735000195 # SOLV-1410-TIP3-OH2-OT - 4660 1410 18 0.417 -14.5455293286 -20.7960907455 -2.6120685721 # SOLV-1410-TIP3-H1-HT - 4661 1410 18 0.417 -14.3370501784 -21.2240407248 -4.0340120104 # SOLV-1410-TIP3-H2-HT - 4662 1411 60 -0.834 -18.1615252922 -17.7820767604 7.0119908850 # SOLV-1411-TIP3-OH2-OT - 4663 1411 18 0.417 -18.8856622704 -17.7025501141 7.6727110689 # SOLV-1411-TIP3-H1-HT - 4664 1411 18 0.417 -18.0912704957 -16.8493266379 6.7015468276 # SOLV-1411-TIP3-H2-HT - 4665 1412 60 -0.834 -18.0806047327 -17.6157683275 1.8344862005 # SOLV-1412-TIP3-OH2-OT - 4666 1412 18 0.417 -19.0563084956 -17.7170640234 1.7344713808 # SOLV-1412-TIP3-H1-HT - 4667 1412 18 0.417 -17.8120217886 -17.9061302729 0.9328920863 # SOLV-1412-TIP3-H2-HT - 4668 1413 60 -0.834 -12.7131942385 -17.2858687928 0.7140619789 # SOLV-1413-TIP3-OH2-OT - 4669 1413 18 0.417 -12.9491019198 -16.4112137262 0.3363918756 # SOLV-1413-TIP3-H1-HT - 4670 1413 18 0.417 -12.0151417030 -17.5870767464 0.0959927129 # SOLV-1413-TIP3-H2-HT - 4671 1414 60 -0.834 -13.5855588354 -17.1104261171 11.8469946955 # SOLV-1414-TIP3-OH2-OT - 4672 1414 18 0.417 -14.1055336273 -17.8662554814 12.1978142746 # SOLV-1414-TIP3-H1-HT - 4673 1414 18 0.417 -12.7536309855 -17.2213338451 12.3448588098 # SOLV-1414-TIP3-H2-HT - 4674 1415 60 -0.834 -11.7472524204 -17.8604569377 3.2376889574 # SOLV-1415-TIP3-OH2-OT - 4675 1415 18 0.417 -12.2039230475 -17.4234850867 2.4881088590 # SOLV-1415-TIP3-H1-HT - 4676 1415 18 0.417 -11.3383885364 -18.5984523149 2.7393515793 # SOLV-1415-TIP3-H2-HT - 4677 1416 60 -0.834 -20.3827399589 -17.5607963871 8.5671269169 # SOLV-1416-TIP3-OH2-OT - 4678 1416 18 0.417 -20.4770938674 -17.0945969398 9.4077781114 # SOLV-1416-TIP3-H1-HT - 4679 1416 18 0.417 -20.9329801654 -18.3503185456 8.7073311910 # SOLV-1416-TIP3-H2-HT - 4680 1417 60 -0.834 -17.2187020866 -20.2832852762 -4.7157227656 # SOLV-1417-TIP3-OH2-OT - 4681 1417 18 0.417 -17.5920007696 -20.3960854589 -3.8173742131 # SOLV-1417-TIP3-H1-HT - 4682 1417 18 0.417 -17.7838546967 -19.5550070199 -5.0463457817 # SOLV-1417-TIP3-H2-HT - 4683 1418 60 -0.834 -23.0394534023 -20.0682420955 2.1249974770 # SOLV-1418-TIP3-OH2-OT - 4684 1418 18 0.417 -22.8290501097 -20.3074462981 3.0539925113 # SOLV-1418-TIP3-H1-HT - 4685 1418 18 0.417 -22.8613336191 -20.9002260226 1.6598524561 # SOLV-1418-TIP3-H2-HT - 4686 1419 60 -0.834 -22.4139779494 -19.4658743391 -1.5668893407 # SOLV-1419-TIP3-OH2-OT - 4687 1419 18 0.417 -21.8858864269 -18.8675274734 -2.1335598626 # SOLV-1419-TIP3-H1-HT - 4688 1419 18 0.417 -23.1360355718 -19.6794218616 -2.1809377091 # SOLV-1419-TIP3-H2-HT - 4689 1420 60 -0.834 -12.3734292681 -16.2790322819 7.8314857728 # SOLV-1420-TIP3-OH2-OT - 4690 1420 18 0.417 -12.0282615099 -16.9017787881 7.1459135857 # SOLV-1420-TIP3-H1-HT - 4691 1420 18 0.417 -13.0028280886 -16.8701879595 8.2973933834 # SOLV-1420-TIP3-H2-HT - 4692 1421 60 -0.834 -15.1975994479 -20.1286643231 2.8775543089 # SOLV-1421-TIP3-OH2-OT - 4693 1421 18 0.417 -16.1234888178 -20.1543558068 3.1972211936 # SOLV-1421-TIP3-H1-HT - 4694 1421 18 0.417 -14.7214504322 -20.5564610577 3.6171502865 # SOLV-1421-TIP3-H2-HT - 4695 1422 60 -0.834 -20.6580834543 -18.2660674892 1.4237209289 # SOLV-1422-TIP3-OH2-OT - 4696 1422 18 0.417 -21.4962660978 -17.9819180077 1.0018863016 # SOLV-1422-TIP3-H1-HT - 4697 1422 18 0.417 -20.5634487383 -19.1819580447 1.1037996818 # SOLV-1422-TIP3-H2-HT - 4698 1423 60 -0.834 -17.4711002375 -18.4901083201 -0.6638146652 # SOLV-1423-TIP3-OH2-OT - 4699 1423 18 0.417 -16.4982159674 -18.5049128019 -0.6629453533 # SOLV-1423-TIP3-H1-HT - 4700 1423 18 0.417 -17.6858501287 -17.9991438864 -1.4911786055 # SOLV-1423-TIP3-H2-HT - 4701 1424 60 -0.834 -11.2918346480 -20.7150876507 6.1689897794 # SOLV-1424-TIP3-OH2-OT - 4702 1424 18 0.417 -11.8251474811 -20.6908357884 6.9898847503 # SOLV-1424-TIP3-H1-HT - 4703 1424 18 0.417 -11.9307885789 -21.0989497196 5.5440261310 # SOLV-1424-TIP3-H2-HT - 4704 1425 60 -0.834 -18.0843511393 -17.3749959144 -3.0713709299 # SOLV-1425-TIP3-OH2-OT - 4705 1425 18 0.417 -18.6498467125 -17.6503036869 -3.8167267474 # SOLV-1425-TIP3-H1-HT - 4706 1425 18 0.417 -17.3292679592 -16.9754645617 -3.5491345292 # SOLV-1425-TIP3-H2-HT - 4707 1426 60 -0.834 -7.8297930868 -5.2957254826 12.6067162682 # SOLV-1426-TIP3-OH2-OT - 4708 1426 18 0.417 -7.5677285378 -4.9193947033 11.7418742853 # SOLV-1426-TIP3-H1-HT - 4709 1426 18 0.417 -7.0603201575 -5.0535075952 13.1592497027 # SOLV-1426-TIP3-H2-HT - 4710 1427 60 -0.834 -20.2609400778 -12.6318105642 11.8552905878 # SOLV-1427-TIP3-OH2-OT - 4711 1427 18 0.417 -19.6118115518 -12.6048418284 12.5834649036 # SOLV-1427-TIP3-H1-HT - 4712 1427 18 0.417 -21.1038771701 -12.6519650087 12.3494476438 # SOLV-1427-TIP3-H2-HT - 4713 1428 60 -0.834 -14.4966147439 -17.2302304551 4.7278591429 # SOLV-1428-TIP3-OH2-OT - 4714 1428 18 0.417 -13.8434020943 -17.8090541434 4.3102799915 # SOLV-1428-TIP3-H1-HT - 4715 1428 18 0.417 -14.8482755285 -17.8072330725 5.4397182086 # SOLV-1428-TIP3-H2-HT - 4716 1429 60 -0.834 -19.3684623536 -20.9094386859 1.2120125983 # SOLV-1429-TIP3-OH2-OT - 4717 1429 18 0.417 -20.0275242927 -21.5989489479 1.4520063966 # SOLV-1429-TIP3-H1-HT - 4718 1429 18 0.417 -18.7899412372 -21.4016808887 0.6166968426 # SOLV-1429-TIP3-H2-HT - 4719 1430 60 -0.834 -15.5661490353 -18.5973380114 6.9574028168 # SOLV-1430-TIP3-OH2-OT - 4720 1430 18 0.417 -16.4718931812 -18.2255982267 7.0267394745 # SOLV-1430-TIP3-H1-HT - 4721 1430 18 0.417 -15.1285773434 -18.2630629444 7.7673572506 # SOLV-1430-TIP3-H2-HT - 4722 1431 60 -0.834 -15.1320883879 -12.8571887251 -1.1681701817 # SOLV-1431-TIP3-OH2-OT - 4723 1431 18 0.417 -15.8815201601 -13.2807645026 -1.6415814301 # SOLV-1431-TIP3-H1-HT - 4724 1431 18 0.417 -15.5503099874 -12.6640302379 -0.2940934556 # SOLV-1431-TIP3-H2-HT - 4725 1432 60 -0.834 -8.0249300816 -13.4361403381 7.3648280171 # SOLV-1432-TIP3-OH2-OT - 4726 1432 18 0.417 -7.4589193683 -12.9008157620 6.7708070938 # SOLV-1432-TIP3-H1-HT - 4727 1432 18 0.417 -8.8089628684 -13.6235827368 6.8002051894 # SOLV-1432-TIP3-H2-HT - 4728 1433 60 -0.834 -11.3897095795 -20.0317159746 -2.9400897050 # SOLV-1433-TIP3-OH2-OT - 4729 1433 18 0.417 -12.3584012104 -20.1174063703 -3.1174977116 # SOLV-1433-TIP3-H1-HT - 4730 1433 18 0.417 -11.3263880162 -19.1748857428 -2.4779214846 # SOLV-1433-TIP3-H2-HT - 4731 1434 60 -0.834 -13.6148678178 -12.3948476611 9.9401960497 # SOLV-1434-TIP3-OH2-OT - 4732 1434 18 0.417 -13.5481725649 -12.7790807132 10.8216204092 # SOLV-1434-TIP3-H1-HT - 4733 1434 18 0.417 -13.9108783685 -11.4871819364 10.1211176662 # SOLV-1434-TIP3-H2-HT - 4734 1435 60 -0.834 -10.7636693386 -17.9678993502 -1.1675350256 # SOLV-1435-TIP3-OH2-OT - 4735 1435 18 0.417 -9.8388111200 -18.1160699287 -0.8922237910 # SOLV-1435-TIP3-H1-HT - 4736 1435 18 0.417 -10.7219271633 -17.0863842032 -1.5859329137 # SOLV-1435-TIP3-H2-HT - 4737 1436 60 -0.834 -19.6605332519 -13.1483723155 4.5653617538 # SOLV-1436-TIP3-OH2-OT - 4738 1436 18 0.417 -19.1860598466 -13.4509768347 3.7656417236 # SOLV-1436-TIP3-H1-HT - 4739 1436 18 0.417 -19.9058337433 -13.9821216818 4.9875942891 # SOLV-1436-TIP3-H2-HT - 4740 1437 60 -0.834 -13.1074539060 -11.2601174290 -2.0790980950 # SOLV-1437-TIP3-OH2-OT - 4741 1437 18 0.417 -13.4898429468 -10.3860306084 -1.8521829378 # SOLV-1437-TIP3-H1-HT - 4742 1437 18 0.417 -13.8432320957 -11.8661194622 -1.8374534602 # SOLV-1437-TIP3-H2-HT - 4743 1438 60 -0.834 -22.6143469709 -15.0585938402 9.9871513444 # SOLV-1438-TIP3-OH2-OT - 4744 1438 18 0.417 -22.7687301772 -15.3695319004 10.8954749293 # SOLV-1438-TIP3-H1-HT - 4745 1438 18 0.417 -23.5008062582 -15.1887116737 9.5717248316 # SOLV-1438-TIP3-H2-HT - 4746 1439 60 -0.834 -15.7523265364 -15.2892149226 12.0749810816 # SOLV-1439-TIP3-OH2-OT - 4747 1439 18 0.417 -16.3905746296 -15.6816462059 11.4482948879 # SOLV-1439-TIP3-H1-HT - 4748 1439 18 0.417 -14.9354326023 -15.7770657127 11.8449037193 # SOLV-1439-TIP3-H2-HT - 4749 1440 60 -0.834 -11.5204524546 -9.8852973270 9.9246456463 # SOLV-1440-TIP3-OH2-OT - 4750 1440 18 0.417 -12.4831428058 -9.7823409065 9.8134348070 # SOLV-1440-TIP3-H1-HT - 4751 1440 18 0.417 -11.4283594526 -9.6638470152 10.8781808619 # SOLV-1440-TIP3-H2-HT - 4752 1441 60 -0.834 -5.9752659427 -17.5505544101 -1.6002143231 # SOLV-1441-TIP3-OH2-OT - 4753 1441 18 0.417 -6.4370491796 -17.7703280368 -2.4461050972 # SOLV-1441-TIP3-H1-HT - 4754 1441 18 0.417 -5.7180524230 -16.6299227559 -1.8315505879 # SOLV-1441-TIP3-H2-HT - 4755 1442 60 -0.834 -5.5475232461 -11.7660266893 11.1490642187 # SOLV-1442-TIP3-OH2-OT - 4756 1442 18 0.417 -6.4653728614 -11.6960833515 10.8072678160 # SOLV-1442-TIP3-H1-HT - 4757 1442 18 0.417 -5.0714906572 -11.9555533342 10.3098677479 # SOLV-1442-TIP3-H2-HT - 4758 1443 60 -0.834 -10.1572970823 -14.1730107385 5.6803091577 # SOLV-1443-TIP3-OH2-OT - 4759 1443 18 0.417 -11.1148596874 -14.2595057977 5.5211447089 # SOLV-1443-TIP3-H1-HT - 4760 1443 18 0.417 -9.8263187216 -14.9452687595 5.1779321055 # SOLV-1443-TIP3-H2-HT - 4761 1444 60 -0.834 -17.5425141976 -9.8234719267 1.9577713439 # SOLV-1444-TIP3-OH2-OT - 4762 1444 18 0.417 -17.3796736513 -8.9164141289 1.6294385121 # SOLV-1444-TIP3-H1-HT - 4763 1444 18 0.417 -18.5071254353 -9.8646448332 1.9255827204 # SOLV-1444-TIP3-H2-HT - 4764 1445 60 -0.834 -21.9443002487 -15.1012251543 -3.4973069737 # SOLV-1445-TIP3-OH2-OT - 4765 1445 18 0.417 -21.2556919133 -14.5571825371 -3.0556266709 # SOLV-1445-TIP3-H1-HT - 4766 1445 18 0.417 -22.7221406384 -14.7756884519 -3.0262014096 # SOLV-1445-TIP3-H2-HT - 4767 1446 60 -0.834 -16.4581674226 -12.2011244023 1.1239160694 # SOLV-1446-TIP3-OH2-OT - 4768 1446 18 0.417 -16.7598659377 -11.3240267485 1.4369185077 # SOLV-1446-TIP3-H1-HT - 4769 1446 18 0.417 -17.0704560821 -12.7894672560 1.6106908052 # SOLV-1446-TIP3-H2-HT - 4770 1447 60 -0.834 -15.5899343253 -8.0015486009 7.8419084378 # SOLV-1447-TIP3-OH2-OT - 4771 1447 18 0.417 -14.9407431607 -7.2967087268 7.6670941431 # SOLV-1447-TIP3-H1-HT - 4772 1447 18 0.417 -15.0735893186 -8.6118681069 8.3987465887 # SOLV-1447-TIP3-H2-HT - 4773 1448 60 -0.834 -17.4942076174 -7.1377773360 0.9899289518 # SOLV-1448-TIP3-OH2-OT - 4774 1448 18 0.417 -18.4413032473 -6.9937017745 1.2050386425 # SOLV-1448-TIP3-H1-HT - 4775 1448 18 0.417 -17.0992445242 -6.2972540997 1.3122063779 # SOLV-1448-TIP3-H2-HT - 4776 1449 60 -0.834 -12.4403352874 -12.0116846169 7.4932641907 # SOLV-1449-TIP3-OH2-OT - 4777 1449 18 0.417 -12.8164083322 -12.1893929927 8.3871835941 # SOLV-1449-TIP3-H1-HT - 4778 1449 18 0.417 -11.8559176694 -12.7738076148 7.3853377133 # SOLV-1449-TIP3-H2-HT - 4779 1450 60 -0.834 -9.7142611784 -10.8533240120 -3.2410341812 # SOLV-1450-TIP3-OH2-OT - 4780 1450 18 0.417 -9.4218623321 -11.3450942151 -2.4353188562 # SOLV-1450-TIP3-H1-HT - 4781 1450 18 0.417 -10.5982355652 -11.2323522453 -3.3708312232 # SOLV-1450-TIP3-H2-HT - 4782 1451 60 -0.834 -9.4925893691 -7.6914797068 9.8253816696 # SOLV-1451-TIP3-OH2-OT - 4783 1451 18 0.417 -10.3166544087 -8.1487754450 9.5647195383 # SOLV-1451-TIP3-H1-HT - 4784 1451 18 0.417 -9.4751406347 -6.9306340487 9.2067397489 # SOLV-1451-TIP3-H2-HT - 4785 1452 60 -0.834 -5.7959397472 -6.8779287044 -2.9316020130 # SOLV-1452-TIP3-OH2-OT - 4786 1452 18 0.417 -5.6336549117 -6.5854282583 -3.8313901198 # SOLV-1452-TIP3-H1-HT - 4787 1452 18 0.417 -6.3382096752 -6.1366100523 -2.5786277279 # SOLV-1452-TIP3-H2-HT - 4788 1453 60 -0.834 -21.2880760521 -20.4667758917 9.2721977606 # SOLV-1453-TIP3-OH2-OT - 4789 1453 18 0.417 -22.2551679624 -20.4824522547 9.2353909324 # SOLV-1453-TIP3-H1-HT - 4790 1453 18 0.417 -21.1271796030 -21.1775140264 9.9132463432 # SOLV-1453-TIP3-H2-HT - 4791 1454 60 -0.834 -8.8572325960 -12.2507873037 -1.0584490075 # SOLV-1454-TIP3-OH2-OT - 4792 1454 18 0.417 -9.2624625542 -13.0363409291 -0.6353576229 # SOLV-1454-TIP3-H1-HT - 4793 1454 18 0.417 -7.9115176353 -12.4876230386 -0.9724720210 # SOLV-1454-TIP3-H2-HT - 4794 1455 60 -0.834 -21.7295986920 -8.5913183611 7.6386778694 # SOLV-1455-TIP3-OH2-OT - 4795 1455 18 0.417 -21.3915203103 -9.4250903806 8.0056108109 # SOLV-1455-TIP3-H1-HT - 4796 1455 18 0.417 -21.8292242906 -8.0594293194 8.4350150570 # SOLV-1455-TIP3-H2-HT - 4797 1456 60 -0.834 -15.9165502225 -9.9398824378 -4.8952777205 # SOLV-1456-TIP3-OH2-OT - 4798 1456 18 0.417 -15.8962739197 -10.8075933702 -5.3462091714 # SOLV-1456-TIP3-H1-HT - 4799 1456 18 0.417 -16.3936116088 -10.1707677961 -4.0710054020 # SOLV-1456-TIP3-H2-HT - 4800 1457 60 -0.834 -17.1175822485 -10.3059965492 -2.4487493465 # SOLV-1457-TIP3-OH2-OT - 4801 1457 18 0.417 -16.7399321466 -10.8582416326 -1.7521697274 # SOLV-1457-TIP3-H1-HT - 4802 1457 18 0.417 -16.9918248154 -9.4003067134 -2.0876484988 # SOLV-1457-TIP3-H2-HT - 4803 1458 60 -0.834 -20.6506819758 -13.2343838586 -1.9380695430 # SOLV-1458-TIP3-OH2-OT - 4804 1458 18 0.417 -21.3810976220 -12.7531876005 -1.4770758191 # SOLV-1458-TIP3-H1-HT - 4805 1458 18 0.417 -20.2335751085 -12.4672743001 -2.3777702392 # SOLV-1458-TIP3-H2-HT - 4806 1459 60 -0.834 -12.5608772491 -20.4716990151 8.6307961389 # SOLV-1459-TIP3-OH2-OT - 4807 1459 18 0.417 -11.7538517983 -20.3764507634 9.1653483350 # SOLV-1459-TIP3-H1-HT - 4808 1459 18 0.417 -12.9222821628 -21.3352050707 8.9372148466 # SOLV-1459-TIP3-H2-HT - 4809 1460 60 -0.834 -11.7028874236 -21.1334184144 -0.3117481501 # SOLV-1460-TIP3-OH2-OT - 4810 1460 18 0.417 -11.6273966249 -20.7039594733 -1.1847919065 # SOLV-1460-TIP3-H1-HT - 4811 1460 18 0.417 -11.2458126379 -20.4934586344 0.2777078403 # SOLV-1460-TIP3-H2-HT - 4812 1461 60 -0.834 -14.0351004272 -8.7268477377 -1.5215129209 # SOLV-1461-TIP3-OH2-OT - 4813 1461 18 0.417 -14.9625048168 -8.4084838544 -1.4510646380 # SOLV-1461-TIP3-H1-HT - 4814 1461 18 0.417 -13.7433841623 -8.2171855285 -2.2921751701 # SOLV-1461-TIP3-H2-HT - 4815 1462 60 -0.834 -14.8074285877 -19.0575621421 0.3449900337 # SOLV-1462-TIP3-OH2-OT - 4816 1462 18 0.417 -14.0752972050 -18.4172717258 0.4709666977 # SOLV-1462-TIP3-H1-HT - 4817 1462 18 0.417 -15.0134961085 -19.2852282699 1.2758270625 # SOLV-1462-TIP3-H2-HT - 4818 1463 60 -0.834 -13.9211804766 -18.1035318998 9.1612158498 # SOLV-1463-TIP3-OH2-OT - 4819 1463 18 0.417 -13.7986542667 -17.9242737741 10.1125576135 # SOLV-1463-TIP3-H1-HT - 4820 1463 18 0.417 -13.5203043018 -18.9945202006 9.0497981661 # SOLV-1463-TIP3-H2-HT - 4821 1464 60 -0.834 -13.8045721668 -21.9913115480 1.2251343290 # SOLV-1464-TIP3-OH2-OT - 4822 1464 18 0.417 -14.0862393667 -21.1950908659 1.7176711184 # SOLV-1464-TIP3-H1-HT - 4823 1464 18 0.417 -13.1163571169 -21.6251199543 0.6225250280 # SOLV-1464-TIP3-H2-HT - 4824 1465 60 -0.834 -16.5774293465 -7.7763412804 -1.5036910325 # SOLV-1465-TIP3-OH2-OT - 4825 1465 18 0.417 -16.6344838547 -6.9256110617 -1.9953437404 # SOLV-1465-TIP3-H1-HT - 4826 1465 18 0.417 -16.9780202326 -7.5184563118 -0.6428003163 # SOLV-1465-TIP3-H2-HT - 4827 1466 60 -0.834 -18.1163894879 -20.7812760082 -2.1416699280 # SOLV-1466-TIP3-OH2-OT - 4828 1466 18 0.417 -18.2156513717 -20.0113603532 -1.5475994991 # SOLV-1466-TIP3-H1-HT - 4829 1466 18 0.417 -17.2237731558 -21.0850608679 -1.8706196554 # SOLV-1466-TIP3-H2-HT - 4830 1467 60 -0.834 -7.9632181861 -20.1521280171 10.2361435033 # SOLV-1467-TIP3-OH2-OT - 4831 1467 18 0.417 -8.9033090973 -19.8555971354 10.2392806425 # SOLV-1467-TIP3-H1-HT - 4832 1467 18 0.417 -8.0136463609 -20.7065203694 9.4255768896 # SOLV-1467-TIP3-H2-HT - 4833 1468 60 -0.834 -9.3897475908 -16.4924499831 4.2177725541 # SOLV-1468-TIP3-OH2-OT - 4834 1468 18 0.417 -10.2420103670 -16.9209505727 4.0139866502 # SOLV-1468-TIP3-H1-HT - 4835 1468 18 0.417 -8.9456744666 -17.1891222920 4.7482886576 # SOLV-1468-TIP3-H2-HT - 4836 1469 60 -0.834 -19.7750175934 -10.9217986060 -3.2369743821 # SOLV-1469-TIP3-OH2-OT - 4837 1469 18 0.417 -18.9860396467 -10.4906379074 -2.8599731907 # SOLV-1469-TIP3-H1-HT - 4838 1469 18 0.417 -19.3472945496 -11.4495544200 -3.9415816474 # SOLV-1469-TIP3-H2-HT - 4839 1470 60 -0.834 -21.6797377083 -17.8545881103 -3.6625535738 # SOLV-1470-TIP3-OH2-OT - 4840 1470 18 0.417 -21.7531777297 -16.8849496017 -3.5774632559 # SOLV-1470-TIP3-H1-HT - 4841 1470 18 0.417 -22.3450213119 -18.0709209793 -4.3230349936 # SOLV-1470-TIP3-H2-HT - 4842 1471 60 -0.834 -8.2610065415 -7.1275051417 5.7962024916 # SOLV-1471-TIP3-OH2-OT - 4843 1471 18 0.417 -8.3273301780 -6.4342528468 5.1005541656 # SOLV-1471-TIP3-H1-HT - 4844 1471 18 0.417 -7.2931034503 -7.0902610740 5.9890358478 # SOLV-1471-TIP3-H2-HT - 4845 1472 60 -0.834 -20.6816728424 -23.0480241745 4.7095143449 # SOLV-1472-TIP3-OH2-OT - 4846 1472 18 0.417 -20.8125981005 -22.9362545716 3.7420842566 # SOLV-1472-TIP3-H1-HT - 4847 1472 18 0.417 -20.8942425315 -23.9876903293 4.8109263388 # SOLV-1472-TIP3-H2-HT - 4848 1473 60 -0.834 -21.7479815868 -8.9676760650 0.7778177808 # SOLV-1473-TIP3-OH2-OT - 4849 1473 18 0.417 -22.4631395260 -8.6401382269 1.3493343588 # SOLV-1473-TIP3-H1-HT - 4850 1473 18 0.417 -21.8119928957 -8.4178895900 -0.0260969431 # SOLV-1473-TIP3-H2-HT - 4851 1474 60 -0.834 -22.0918478799 -6.0270549834 12.4077305936 # SOLV-1474-TIP3-OH2-OT - 4852 1474 18 0.417 -21.5008789904 -6.1941003488 13.1742595507 # SOLV-1474-TIP3-H1-HT - 4853 1474 18 0.417 -22.6249916830 -6.8292901796 12.4452156480 # SOLV-1474-TIP3-H2-HT - 4854 1475 60 -0.834 -18.1841717704 -7.7940729001 13.7832415271 # SOLV-1475-TIP3-OH2-OT - 4855 1475 18 0.417 -17.3375161755 -8.1972208621 14.0150806148 # SOLV-1475-TIP3-H1-HT - 4856 1475 18 0.417 -18.3482510927 -8.2018730909 12.9075402855 # SOLV-1475-TIP3-H2-HT - 4857 1476 60 -0.834 -13.7792084852 -8.2622306105 -4.7172926624 # SOLV-1476-TIP3-OH2-OT - 4858 1476 18 0.417 -14.5970994900 -8.8087334201 -4.8008483812 # SOLV-1476-TIP3-H1-HT - 4859 1476 18 0.417 -13.1153051718 -8.9081961307 -5.0039799744 # SOLV-1476-TIP3-H2-HT - 4860 1477 60 -0.834 -11.4648842515 -9.3019054965 12.5759925665 # SOLV-1477-TIP3-OH2-OT - 4861 1477 18 0.417 -11.7182570923 -10.1190227479 13.0626193237 # SOLV-1477-TIP3-H1-HT - 4862 1477 18 0.417 -10.7389155732 -8.9614730199 13.1378930014 # SOLV-1477-TIP3-H2-HT - 4863 1478 60 -0.834 -9.4094054555 -8.4152992399 -4.4336835961 # SOLV-1478-TIP3-OH2-OT - 4864 1478 18 0.417 -9.4802362103 -9.2743106696 -3.9594332506 # SOLV-1478-TIP3-H1-HT - 4865 1478 18 0.417 -8.5148246919 -8.4603219856 -4.7987093729 # SOLV-1478-TIP3-H2-HT - 4866 1479 60 -0.834 -22.8149549699 -12.8252238244 13.0241055720 # SOLV-1479-TIP3-OH2-OT - 4867 1479 18 0.417 -22.6555160541 -13.7781514718 12.8663024793 # SOLV-1479-TIP3-H1-HT - 4868 1479 18 0.417 -23.7605671376 -12.7559758050 12.8250391944 # SOLV-1479-TIP3-H2-HT - 4869 1480 60 -0.834 -18.3727828647 -12.7384961298 -4.7067638350 # SOLV-1480-TIP3-OH2-OT - 4870 1480 18 0.417 -18.0345123454 -13.2376854174 -3.9359445219 # SOLV-1480-TIP3-H1-HT - 4871 1480 18 0.417 -17.5468295115 -12.6463093776 -5.2256754644 # SOLV-1480-TIP3-H2-HT - 4872 1481 60 -0.834 -16.0932252191 -12.5134799724 12.6917092614 # SOLV-1481-TIP3-OH2-OT - 4873 1481 18 0.417 -16.2693591584 -12.0470775490 11.8458623656 # SOLV-1481-TIP3-H1-HT - 4874 1481 18 0.417 -15.8661929396 -13.4184576322 12.3923197648 # SOLV-1481-TIP3-H2-HT - 4875 1482 60 -0.834 -12.4491241075 -11.1937984221 -4.7682867479 # SOLV-1482-TIP3-OH2-OT - 4876 1482 18 0.417 -12.8141342271 -11.2608434018 -3.8619906248 # SOLV-1482-TIP3-H1-HT - 4877 1482 18 0.417 -12.5942908259 -12.1156791993 -5.0863695996 # SOLV-1482-TIP3-H2-HT - 4878 1483 60 -0.834 -10.3441985485 -12.5278777924 10.2744115405 # SOLV-1483-TIP3-OH2-OT - 4879 1483 18 0.417 -9.4457225500 -12.1984175283 10.0799133176 # SOLV-1483-TIP3-H1-HT - 4880 1483 18 0.417 -10.8821271612 -11.7435478339 10.0624453151 # SOLV-1483-TIP3-H2-HT - 4881 1484 60 -0.834 -22.1374733612 -15.5116424687 12.7318231028 # SOLV-1484-TIP3-OH2-OT - 4882 1484 18 0.417 -21.3559670810 -16.0125430107 12.4628831386 # SOLV-1484-TIP3-H1-HT - 4883 1484 18 0.417 -21.9996730601 -15.4437369734 13.7027249563 # SOLV-1484-TIP3-H2-HT - 4884 1485 60 -0.834 -17.2046202792 -14.1844550384 -2.4636210351 # SOLV-1485-TIP3-OH2-OT - 4885 1485 18 0.417 -17.7444571130 -14.6386380697 -1.7914249475 # SOLV-1485-TIP3-H1-HT - 4886 1485 18 0.417 -16.8278385475 -14.9356509652 -2.9697604595 # SOLV-1485-TIP3-H2-HT - 4887 1486 60 -0.834 -17.6984296009 -16.4493542081 10.2286148869 # SOLV-1486-TIP3-OH2-OT - 4888 1486 18 0.417 -18.4763822332 -15.8541495120 10.1283549809 # SOLV-1486-TIP3-H1-HT - 4889 1486 18 0.417 -17.0897332273 -16.0866454175 9.5423166149 # SOLV-1486-TIP3-H2-HT - 4890 1487 60 -0.834 -15.9322731451 -16.0340232462 -4.1282828120 # SOLV-1487-TIP3-OH2-OT - 4891 1487 18 0.417 -15.9371685035 -15.7421610425 -5.0635703088 # SOLV-1487-TIP3-H1-HT - 4892 1487 18 0.417 -14.9662796256 -16.1278788323 -3.9792674852 # SOLV-1487-TIP3-H2-HT - 4893 1488 60 -0.834 -12.7016994321 -13.9184692133 13.3309630882 # SOLV-1488-TIP3-OH2-OT - 4894 1488 18 0.417 -11.9803775705 -14.4132451923 12.9215176225 # SOLV-1488-TIP3-H1-HT - 4895 1488 18 0.417 -13.0884853439 -14.5895461680 13.9238971579 # SOLV-1488-TIP3-H2-HT - 4896 1489 60 -0.834 -6.9474837030 -13.9080312875 -4.5206495401 # SOLV-1489-TIP3-OH2-OT - 4897 1489 18 0.417 -6.9332258373 -14.1433553216 -5.4706309103 # SOLV-1489-TIP3-H1-HT - 4898 1489 18 0.417 -7.0976827225 -12.9388156179 -4.6049390241 # SOLV-1489-TIP3-H2-HT - 4899 1490 60 -0.834 -17.2646680243 -18.9939667135 10.9992899199 # SOLV-1490-TIP3-OH2-OT - 4900 1490 18 0.417 -17.1844067302 -19.5402679856 10.1904302212 # SOLV-1490-TIP3-H1-HT - 4901 1490 18 0.417 -17.4084359389 -18.0965081801 10.6164560845 # SOLV-1490-TIP3-H2-HT - 4902 1491 60 -0.834 -16.9411849184 -20.5042924794 8.6429768801 # SOLV-1491-TIP3-OH2-OT - 4903 1491 18 0.417 -16.4162237496 -20.0249525688 7.9739750103 # SOLV-1491-TIP3-H1-HT - 4904 1491 18 0.417 -17.8109559263 -20.5758924360 8.1908338906 # SOLV-1491-TIP3-H2-HT - 4905 1492 60 -0.834 -15.7873480927 -15.3468748184 8.7144529730 # SOLV-1492-TIP3-OH2-OT - 4906 1492 18 0.417 -14.8336102481 -15.2803894117 8.6077780075 # SOLV-1492-TIP3-H1-HT - 4907 1492 18 0.417 -16.1084918826 -14.5265610612 8.2824688276 # SOLV-1492-TIP3-H2-HT - 4908 1493 60 -0.834 -11.3215085722 -17.4592786976 13.5436645589 # SOLV-1493-TIP3-OH2-OT - 4909 1493 18 0.417 -11.1249773442 -18.4069160249 13.6067202456 # SOLV-1493-TIP3-H1-HT - 4910 1493 18 0.417 -10.4382543721 -17.0706355704 13.4649966327 # SOLV-1493-TIP3-H2-HT - 4911 1494 60 -0.834 -9.8185865506 -14.6854448515 11.8313242716 # SOLV-1494-TIP3-OH2-OT - 4912 1494 18 0.417 -10.1062258768 -13.8797847942 11.3390247896 # SOLV-1494-TIP3-H1-HT - 4913 1494 18 0.417 -8.8447416671 -14.6177904252 11.7263094998 # SOLV-1494-TIP3-H2-HT - 4914 1495 60 -0.834 -18.9233884962 -18.3926143423 13.1990037973 # SOLV-1495-TIP3-OH2-OT - 4915 1495 18 0.417 -19.7570014063 -18.8771878861 13.0296837485 # SOLV-1495-TIP3-H1-HT - 4916 1495 18 0.417 -18.4638462785 -18.4820338302 12.3396285493 # SOLV-1495-TIP3-H2-HT - 4917 1496 60 -0.834 -16.3188203042 -23.1792233651 8.8106149306 # SOLV-1496-TIP3-OH2-OT - 4918 1496 18 0.417 -16.4802567512 -22.2105467452 8.8576117412 # SOLV-1496-TIP3-H1-HT - 4919 1496 18 0.417 -17.1601099273 -23.4807256566 8.4453456290 # SOLV-1496-TIP3-H2-HT - 4920 1497 60 -0.834 -15.0295516558 -19.3034044886 12.5407539981 # SOLV-1497-TIP3-OH2-OT - 4921 1497 18 0.417 -15.5001921015 -19.6102569784 13.3379405701 # SOLV-1497-TIP3-H1-HT - 4922 1497 18 0.417 -15.7977600351 -19.2142299555 11.9334735835 # SOLV-1497-TIP3-H2-HT - 4923 1498 60 -0.834 -12.3473987543 -19.8983942585 11.9080662301 # SOLV-1498-TIP3-OH2-OT - 4924 1498 18 0.417 -13.3039246313 -19.8666982880 12.1150513615 # SOLV-1498-TIP3-H1-HT - 4925 1498 18 0.417 -12.0453083818 -20.6559619765 12.4348024463 # SOLV-1498-TIP3-H2-HT - 4926 1499 60 -0.834 -10.6846027109 -21.6159602670 13.6968718776 # SOLV-1499-TIP3-OH2-OT - 4927 1499 18 0.417 -11.2477034538 -22.4166277023 13.7288136276 # SOLV-1499-TIP3-H1-HT - 4928 1499 18 0.417 -10.9093987361 -21.1678690444 14.5407125797 # SOLV-1499-TIP3-H2-HT - 4929 1500 60 -0.834 -21.0337211785 -20.1580838426 12.8507849044 # SOLV-1500-TIP3-OH2-OT - 4930 1500 18 0.417 -20.8635094851 -20.9427826117 12.2975147162 # SOLV-1500-TIP3-H1-HT - 4931 1500 18 0.417 -20.9057054131 -20.5403823977 13.7470867602 # SOLV-1500-TIP3-H2-HT - 4932 1501 60 -0.834 -15.3624485598 -22.2534291098 13.7199958429 # SOLV-1501-TIP3-OH2-OT - 4933 1501 18 0.417 -15.5163242733 -22.7091604764 12.8882271170 # SOLV-1501-TIP3-H1-HT - 4934 1501 18 0.417 -16.1082637971 -21.6169962025 13.7710905461 # SOLV-1501-TIP3-H2-HT - 4935 1502 60 -0.834 -16.1404873756 -5.3842387767 -2.8483844366 # SOLV-1502-TIP3-OH2-OT - 4936 1502 18 0.417 -15.1913512771 -5.6033322527 -2.9357440404 # SOLV-1502-TIP3-H1-HT - 4937 1502 18 0.417 -16.2257074589 -4.6873009857 -3.5148828335 # SOLV-1502-TIP3-H2-HT - 4938 1503 60 -0.834 -22.2847175181 -10.4292397666 -4.3733501139 # SOLV-1503-TIP3-OH2-OT - 4939 1503 18 0.417 -21.5297720063 -10.5813441839 -3.7616082456 # SOLV-1503-TIP3-H1-HT - 4940 1503 18 0.417 -22.5422627227 -11.3450112040 -4.6025630050 # SOLV-1503-TIP3-H2-HT - 4941 1504 60 -0.834 -22.9234769217 -7.7310601414 3.3303177969 # SOLV-1504-TIP3-OH2-OT - 4942 1504 18 0.417 -23.3765660003 -8.3798961078 3.8920989829 # SOLV-1504-TIP3-H1-HT - 4943 1504 18 0.417 -22.5840313097 -7.1210665102 4.0039494004 # SOLV-1504-TIP3-H2-HT - 4944 1505 60 -0.834 -5.6218796606 -6.9581712857 6.3987835662 # SOLV-1505-TIP3-OH2-OT - 4945 1505 18 0.417 -5.5252299365 -6.9866585963 7.3707019461 # SOLV-1505-TIP3-H1-HT - 4946 1505 18 0.417 -4.7225765148 -6.7842228572 6.1023323162 # SOLV-1505-TIP3-H2-HT - 4947 1506 60 -0.834 -5.9637487801 -7.1328088516 9.2005109887 # SOLV-1506-TIP3-OH2-OT - 4948 1506 18 0.417 -6.5576852728 -7.8759173488 8.9626782070 # SOLV-1506-TIP3-H1-HT - 4949 1506 18 0.417 -5.3866610525 -7.5848021652 9.8360244516 # SOLV-1506-TIP3-H2-HT - 4950 1507 60 -0.834 -7.5250555835 -11.3705922523 13.9916468504 # SOLV-1507-TIP3-OH2-OT - 4951 1507 18 0.417 -8.3683855700 -11.2677071275 14.4755475724 # SOLV-1507-TIP3-H1-HT - 4952 1507 18 0.417 -7.0113836086 -10.6168864622 14.3491698808 # SOLV-1507-TIP3-H2-HT - 4953 1508 60 -0.834 -6.2297395166 -13.0363499613 -0.6281958691 # SOLV-1508-TIP3-OH2-OT - 4954 1508 18 0.417 -5.3587964076 -12.6273336924 -0.6714866996 # SOLV-1508-TIP3-H1-HT - 4955 1508 18 0.417 -6.0977283788 -13.7034077013 0.0877949697 # SOLV-1508-TIP3-H2-HT - 4956 1509 60 -0.834 -5.7312404892 -14.9197633678 1.2631185451 # SOLV-1509-TIP3-OH2-OT - 4957 1509 18 0.417 -6.5633587808 -15.3617876868 1.5422773828 # SOLV-1509-TIP3-H1-HT - 4958 1509 18 0.417 -5.2013951248 -14.9282084262 2.0890163912 # SOLV-1509-TIP3-H2-HT - 4959 1510 60 -0.834 -5.7734522909 -12.1178461225 6.4200670126 # SOLV-1510-TIP3-OH2-OT - 4960 1510 18 0.417 -5.1947041751 -12.7865541851 5.9966932681 # SOLV-1510-TIP3-H1-HT - 4961 1510 18 0.417 -5.4184486230 -11.2842061922 6.0360393592 # SOLV-1510-TIP3-H2-HT - 4962 1511 60 -0.834 -7.6094223433 -9.2800051163 8.5077165914 # SOLV-1511-TIP3-OH2-OT - 4963 1511 18 0.417 -8.3711668124 -8.8364568540 8.9297137915 # SOLV-1511-TIP3-H1-HT - 4964 1511 18 0.417 -7.9590496472 -9.5161903052 7.6236302450 # SOLV-1511-TIP3-H2-HT - 4965 1512 60 -0.834 -5.4712368765 -14.9809273436 -2.4730600518 # SOLV-1512-TIP3-OH2-OT - 4966 1512 18 0.417 -5.9624301971 -14.7144291163 -3.2830481943 # SOLV-1512-TIP3-H1-HT - 4967 1512 18 0.417 -5.8515941423 -14.3497755502 -1.8357076356 # SOLV-1512-TIP3-H2-HT - 4968 1513 60 -0.834 -7.1664146083 -17.8708591731 -4.0127464797 # SOLV-1513-TIP3-OH2-OT - 4969 1513 18 0.417 -7.2241372578 -17.3979989453 -4.8505317561 # SOLV-1513-TIP3-H1-HT - 4970 1513 18 0.417 -7.4519859939 -18.7661495789 -4.3021552797 # SOLV-1513-TIP3-H2-HT - 4971 1514 60 -0.834 -8.1274395616 -16.2004462525 1.7578765986 # SOLV-1514-TIP3-OH2-OT - 4972 1514 18 0.417 -8.1586260843 -17.1245544802 1.4479231044 # SOLV-1514-TIP3-H1-HT - 4973 1514 18 0.417 -8.5313877244 -16.2671891909 2.6513136739 # SOLV-1514-TIP3-H2-HT - 4974 1515 60 -0.834 -23.2268042634 -14.1329108218 5.8379668673 # SOLV-1515-TIP3-OH2-OT - 4975 1515 18 0.417 -23.0723782749 -14.3914552276 4.9023685862 # SOLV-1515-TIP3-H1-HT - 4976 1515 18 0.417 -22.3670397715 -14.3976912805 6.2270051827 # SOLV-1515-TIP3-H2-HT - 4977 1516 60 -0.834 -7.0515469265 -14.4674694228 11.6429686937 # SOLV-1516-TIP3-OH2-OT - 4978 1516 18 0.417 -6.4102385294 -15.1886103047 11.4919156676 # SOLV-1516-TIP3-H1-HT - 4979 1516 18 0.417 -6.6247051852 -13.7119723030 11.2112802936 # SOLV-1516-TIP3-H2-HT - 4980 1517 60 -0.834 -5.4358668401 -16.7877596881 11.5281901161 # SOLV-1517-TIP3-OH2-OT - 4981 1517 18 0.417 -6.3640821171 -17.1061264693 11.5815718334 # SOLV-1517-TIP3-H1-HT - 4982 1517 18 0.417 -4.9717919542 -17.6305469718 11.7260464120 # SOLV-1517-TIP3-H2-HT - 4983 1518 60 -0.834 -7.9655268135 -20.3202684686 -4.8977941246 # SOLV-1518-TIP3-OH2-OT - 4984 1518 18 0.417 -7.3917470455 -20.8748005163 -4.3322825924 # SOLV-1518-TIP3-H1-HT - 4985 1518 18 0.417 -8.7521624608 -20.8748802958 -5.0317652871 # SOLV-1518-TIP3-H2-HT - 4986 1519 60 -0.834 -8.1643823791 -18.5592528492 0.0380097844 # SOLV-1519-TIP3-OH2-OT - 4987 1519 18 0.417 -7.8343728620 -19.4878753244 0.0764701863 # SOLV-1519-TIP3-H1-HT - 4988 1519 18 0.417 -7.4320863433 -18.1485672538 -0.4632602618 # SOLV-1519-TIP3-H2-HT - 4989 1520 60 -0.834 -7.8656580091 -18.4025659542 5.5654893889 # SOLV-1520-TIP3-OH2-OT - 4990 1520 18 0.417 -6.9042102666 -18.2655728687 5.4140107760 # SOLV-1520-TIP3-H1-HT - 4991 1520 18 0.417 -7.9077295029 -18.2091643948 6.5198340045 # SOLV-1520-TIP3-H2-HT - 4992 1521 60 -0.834 -7.5660913005 -17.4293686202 8.2196069225 # SOLV-1521-TIP3-OH2-OT - 4993 1521 18 0.417 -8.3897741475 -17.1122665679 8.6315371156 # SOLV-1521-TIP3-H1-HT - 4994 1521 18 0.417 -7.0619071310 -16.5975458620 8.0974025793 # SOLV-1521-TIP3-H2-HT - 4995 1522 60 -0.834 -23.0402887358 -18.8939780426 11.3364696652 # SOLV-1522-TIP3-OH2-OT - 4996 1522 18 0.417 -22.3513584115 -19.3074678571 11.8899795331 # SOLV-1522-TIP3-H1-HT - 4997 1522 18 0.417 -23.8439177926 -19.0155018290 11.8829829345 # SOLV-1522-TIP3-H2-HT - 4998 1523 60 -0.834 -4.8556892339 -23.1057308811 13.6952608810 # SOLV-1523-TIP3-OH2-OT - 4999 1523 18 0.417 -5.0880812584 -24.0046860058 13.4399907917 # SOLV-1523-TIP3-H1-HT - 5000 1523 18 0.417 -5.2313986375 -22.5837085899 12.9527419198 # SOLV-1523-TIP3-H2-HT - 5001 1524 60 -0.834 -7.4660404372 -21.2433290839 0.1291979116 # SOLV-1524-TIP3-OH2-OT - 5002 1524 18 0.417 -7.4298163596 -21.7274115980 0.9802400984 # SOLV-1524-TIP3-H1-HT - 5003 1524 18 0.417 -8.1471620859 -21.7689624908 -0.3419268616 # SOLV-1524-TIP3-H2-HT - 5004 1525 60 -0.834 -22.1557940052 -20.6872123508 4.6572915243 # SOLV-1525-TIP3-OH2-OT - 5005 1525 18 0.417 -21.6949512949 -21.5334900049 4.8089711740 # SOLV-1525-TIP3-H1-HT - 5006 1525 18 0.417 -21.5518195402 -20.0584775710 5.0817293420 # SOLV-1525-TIP3-H2-HT - 5007 1526 60 -0.834 -22.9936243018 -17.4673553119 6.4863376910 # SOLV-1526-TIP3-OH2-OT - 5008 1526 18 0.417 -22.6168603612 -17.5357967360 5.5906336999 # SOLV-1526-TIP3-H1-HT - 5009 1526 18 0.417 -23.2245461399 -16.5348793004 6.5388651580 # SOLV-1526-TIP3-H2-HT - 5010 1527 60 -0.834 -5.9466885160 -21.5344382483 11.7482718905 # SOLV-1527-TIP3-OH2-OT - 5011 1527 18 0.417 -6.7620748895 -21.0023508742 11.7981629592 # SOLV-1527-TIP3-H1-HT - 5012 1527 18 0.417 -6.1257336540 -22.0468610296 10.9375297075 # SOLV-1527-TIP3-H2-HT - 5013 1528 60 -0.834 -6.0158869422 -21.5355657841 -3.2674362780 # SOLV-1528-TIP3-OH2-OT - 5014 1528 18 0.417 -5.4304068995 -22.0758835229 -3.8463727243 # SOLV-1528-TIP3-H1-HT - 5015 1528 18 0.417 -5.3668199735 -20.9241977940 -2.8646312673 # SOLV-1528-TIP3-H2-HT - 5016 1529 60 -0.834 -23.0969623705 -21.7568971681 -0.2499980637 # SOLV-1529-TIP3-OH2-OT - 5017 1529 18 0.417 -24.0261361286 -21.7741465900 -0.5396702935 # SOLV-1529-TIP3-H1-HT - 5018 1529 18 0.417 -22.8089349270 -20.8748034817 -0.5839167442 # SOLV-1529-TIP3-H2-HT - 5019 1530 60 -0.834 -23.6589553958 -22.2969416480 8.6003439009 # SOLV-1530-TIP3-OH2-OT - 5020 1530 18 0.417 -24.5221314078 -22.7252317896 8.6462121452 # SOLV-1530-TIP3-H1-HT - 5021 1530 18 0.417 -23.6325609393 -21.9921157444 7.6866541715 # SOLV-1530-TIP3-H2-HT - 5022 1531 60 -0.834 -21.2682793886 -9.3097956510 12.1345488907 # SOLV-1531-TIP3-OH2-OT - 5023 1531 18 0.417 -21.7207155167 -9.9333559586 11.5479017144 # SOLV-1531-TIP3-H1-HT - 5024 1531 18 0.417 -21.6303305338 -9.5458832244 13.0104071044 # SOLV-1531-TIP3-H2-HT - 5025 1532 60 -0.834 -18.2617702306 -8.3645895546 8.6308242059 # SOLV-1532-TIP3-OH2-OT - 5026 1532 18 0.417 -18.5713369843 -7.4769077374 8.3565543190 # SOLV-1532-TIP3-H1-HT - 5027 1532 18 0.417 -17.3172206491 -8.2798638378 8.3928629585 # SOLV-1532-TIP3-H2-HT - 5028 1533 60 -0.834 -14.2797748188 -7.1771191254 11.3965251241 # SOLV-1533-TIP3-OH2-OT - 5029 1533 18 0.417 -14.1394941622 -7.4999477138 12.3142253243 # SOLV-1533-TIP3-H1-HT - 5030 1533 18 0.417 -13.4376580059 -6.7005772795 11.2406541564 # SOLV-1533-TIP3-H2-HT - 5031 1534 60 -0.834 -11.9624137426 -5.7493156602 10.9820058019 # SOLV-1534-TIP3-OH2-OT - 5032 1534 18 0.417 -11.2647366688 -6.3262085498 10.6402215493 # SOLV-1534-TIP3-H1-HT - 5033 1534 18 0.417 -11.5421607203 -5.4289374638 11.8107262925 # SOLV-1534-TIP3-H2-HT - 5034 1535 60 -0.834 -6.7104517269 -23.2609510484 9.5457868401 # SOLV-1535-TIP3-OH2-OT - 5035 1535 18 0.417 -7.3486336522 -22.6983824800 9.0485448172 # SOLV-1535-TIP3-H1-HT - 5036 1535 18 0.417 -6.6312295582 -23.9922324334 8.8902876946 # SOLV-1535-TIP3-H2-HT - 5037 1536 60 -0.834 -21.1890739837 -5.1545838342 8.7169420549 # SOLV-1536-TIP3-OH2-OT - 5038 1536 18 0.417 -22.0563477329 -4.7796848946 8.4599969803 # SOLV-1536-TIP3-H1-HT - 5039 1536 18 0.417 -21.2736393927 -5.1842302351 9.6769170703 # SOLV-1536-TIP3-H2-HT - 5040 1537 60 -0.834 -18.6192066760 -5.7253609347 7.8928581663 # SOLV-1537-TIP3-OH2-OT - 5041 1537 18 0.417 -19.5515357789 -5.5137945503 8.1340680605 # SOLV-1537-TIP3-H1-HT - 5042 1537 18 0.417 -18.5580905024 -5.3033231350 7.0151539441 # SOLV-1537-TIP3-H2-HT - 5043 1538 60 -0.834 -13.8444056126 -5.8944788906 6.8489446416 # SOLV-1538-TIP3-OH2-OT - 5044 1538 18 0.417 -14.5266574942 -5.5225755565 6.2528711706 # SOLV-1538-TIP3-H1-HT - 5045 1538 18 0.417 -13.7453693633 -5.1697040322 7.5009654878 # SOLV-1538-TIP3-H2-HT - 5046 1539 60 -0.834 -11.6556990399 -7.2124994525 7.9221436647 # SOLV-1539-TIP3-OH2-OT - 5047 1539 18 0.417 -12.4343743428 -6.7378138574 7.5738797309 # SOLV-1539-TIP3-H1-HT - 5048 1539 18 0.417 -10.9480440648 -6.5482746774 7.8007440122 # SOLV-1539-TIP3-H2-HT - 5049 1540 60 -0.834 -9.3802317894 -5.6899024530 7.8895727926 # SOLV-1540-TIP3-OH2-OT - 5050 1540 18 0.417 -9.1160005935 -4.7501742767 7.7839013978 # SOLV-1540-TIP3-H1-HT - 5051 1540 18 0.417 -8.9270367407 -6.1054320067 7.1259013005 # SOLV-1540-TIP3-H2-HT - 5052 1541 60 -0.834 -21.4777697600 -6.6417872313 5.5278684172 # SOLV-1541-TIP3-OH2-OT - 5053 1541 18 0.417 -21.6993065189 -7.1731246347 6.3173495742 # SOLV-1541-TIP3-H1-HT - 5054 1541 18 0.417 -20.7152349367 -7.1505387090 5.1782821549 # SOLV-1541-TIP3-H2-HT - 5055 1542 60 -0.834 -19.4289412047 -8.0202593342 4.4125124992 # SOLV-1542-TIP3-OH2-OT - 5056 1542 18 0.417 -19.6064375920 -8.9541435072 4.6793413501 # SOLV-1542-TIP3-H1-HT - 5057 1542 18 0.417 -18.5169171915 -7.9070493002 4.7452360189 # SOLV-1542-TIP3-H2-HT - 5058 1543 60 -0.834 -16.7697695770 -7.7460166548 5.3640729498 # SOLV-1543-TIP3-OH2-OT - 5059 1543 18 0.417 -16.7210930924 -8.6992473240 5.1250188456 # SOLV-1543-TIP3-H1-HT - 5060 1543 18 0.417 -16.4329156850 -7.8061310736 6.2805484389 # SOLV-1543-TIP3-H2-HT - 5061 1544 60 -0.834 -13.4832378404 -21.7510286327 4.4478729781 # SOLV-1544-TIP3-OH2-OT - 5062 1544 18 0.417 -14.2445280230 -22.3597971381 4.5551113080 # SOLV-1544-TIP3-H1-HT - 5063 1544 18 0.417 -12.7910206899 -22.3506821423 4.1301597314 # SOLV-1544-TIP3-H2-HT - 5064 1545 60 -0.834 -8.1997613131 -23.5985737410 4.6753160725 # SOLV-1545-TIP3-OH2-OT - 5065 1545 18 0.417 -7.6319556887 -23.3035830417 3.9355175891 # SOLV-1545-TIP3-H1-HT - 5066 1545 18 0.417 -9.0811333757 -23.3808388471 4.3269475296 # SOLV-1545-TIP3-H2-HT - 5067 1546 60 -0.834 -6.8013586909 -22.7564008431 2.3549123776 # SOLV-1546-TIP3-OH2-OT - 5068 1546 18 0.417 -6.2238080769 -23.3946062714 1.8990089982 # SOLV-1546-TIP3-H1-HT - 5069 1546 18 0.417 -6.1805897281 -22.0127056934 2.5420559926 # SOLV-1546-TIP3-H2-HT - 5070 1547 60 -0.834 -20.9133034122 -22.9754474786 1.9948500847 # SOLV-1547-TIP3-OH2-OT - 5071 1547 18 0.417 -21.6495031157 -23.3934384989 1.5289719850 # SOLV-1547-TIP3-H1-HT - 5072 1547 18 0.417 -20.2576822872 -23.7081501905 2.0718046971 # SOLV-1547-TIP3-H2-HT - 5073 1548 60 -0.834 -21.7814502101 -23.2688903791 -2.1627444991 # SOLV-1548-TIP3-OH2-OT - 5074 1548 18 0.417 -21.4851743108 -22.5193090769 -2.7122706912 # SOLV-1548-TIP3-H1-HT - 5075 1548 18 0.417 -22.2471950106 -22.8001128900 -1.4390418811 # SOLV-1548-TIP3-H2-HT - 5076 1549 60 -0.834 -16.2557874802 -23.0991349504 1.6747727241 # SOLV-1549-TIP3-OH2-OT - 5077 1549 18 0.417 -15.3741549431 -22.7547862702 1.4597554018 # SOLV-1549-TIP3-H1-HT - 5078 1549 18 0.417 -16.1768003988 -23.1890686869 2.6403829284 # SOLV-1549-TIP3-H2-HT - 5079 1550 60 -0.834 -10.9284533947 -23.2488382656 3.8298924227 # SOLV-1550-TIP3-OH2-OT - 5080 1550 18 0.417 -11.1177710539 -23.3935392435 2.8854139811 # SOLV-1550-TIP3-H1-HT - 5081 1550 18 0.417 -11.3809800229 -24.0165322996 4.2210276322 # SOLV-1550-TIP3-H2-HT - 5082 1551 60 -0.834 -9.4920791144 -22.7872658944 -0.8664771737 # SOLV-1551-TIP3-OH2-OT - 5083 1551 18 0.417 -10.3366243090 -22.3302551772 -0.6800085153 # SOLV-1551-TIP3-H1-HT - 5084 1551 18 0.417 -9.6553864325 -23.6601848659 -0.4470420880 # SOLV-1551-TIP3-H2-HT - 5085 1552 60 -0.834 -21.7563914389 -7.1467890339 -1.5754293489 # SOLV-1552-TIP3-OH2-OT - 5086 1552 18 0.417 -22.6488845542 -7.5138196919 -1.7768517266 # SOLV-1552-TIP3-H1-HT - 5087 1552 18 0.417 -21.8801560027 -6.2131594985 -1.8414844678 # SOLV-1552-TIP3-H2-HT - 5088 1553 60 -0.834 -20.1715394701 -21.6129677155 -3.8081783742 # SOLV-1553-TIP3-OH2-OT - 5089 1553 18 0.417 -19.7219993772 -22.3690590187 -4.2230830365 # SOLV-1553-TIP3-H1-HT - 5090 1553 18 0.417 -19.4990542963 -21.3145137555 -3.1554476950 # SOLV-1553-TIP3-H2-HT - 5091 1554 60 -0.834 -15.5666779530 -21.2021468153 -1.1640100819 # SOLV-1554-TIP3-OH2-OT - 5092 1554 18 0.417 -15.5163111506 -21.8816891237 -0.4770993001 # SOLV-1554-TIP3-H1-HT - 5093 1554 18 0.417 -15.2655235469 -20.4106933600 -0.6640832187 # SOLV-1554-TIP3-H2-HT - 5094 1555 60 -0.834 -13.5395482362 -6.1376604454 -3.0393198408 # SOLV-1555-TIP3-OH2-OT - 5095 1555 18 0.417 -12.5606754788 -6.0682046400 -3.0681638599 # SOLV-1555-TIP3-H1-HT - 5096 1555 18 0.417 -13.6728873612 -6.7976210172 -3.7565509718 # SOLV-1555-TIP3-H2-HT - 5097 1556 60 -0.834 -20.8338219835 -22.6286282955 11.4132591378 # SOLV-1556-TIP3-OH2-OT - 5098 1556 18 0.417 -21.6678859892 -23.1079369799 11.5206118821 # SOLV-1556-TIP3-H1-HT - 5099 1556 18 0.417 -20.2631579371 -23.0741850752 12.0766239204 # SOLV-1556-TIP3-H2-HT - 5100 1557 60 -0.834 -19.1315524324 -23.6963208447 13.4060916947 # SOLV-1557-TIP3-OH2-OT - 5101 1557 18 0.417 -18.2236831281 -23.4314854255 13.2200480095 # SOLV-1557-TIP3-H1-HT - 5102 1557 18 0.417 -18.9830754551 -24.5066628283 13.9138383077 # SOLV-1557-TIP3-H2-HT - 5103 1558 60 -0.834 -20.4318811856 -6.5571631753 -4.3592306922 # SOLV-1558-TIP3-OH2-OT - 5104 1558 18 0.417 -20.7759925919 -6.8363551645 -3.4946538268 # SOLV-1558-TIP3-H1-HT - 5105 1558 18 0.417 -19.6618876711 -7.1626215288 -4.4682709437 # SOLV-1558-TIP3-H2-HT - 5106 1559 60 -0.834 -7.7158186577 -7.9885978777 11.9654783869 # SOLV-1559-TIP3-OH2-OT - 5107 1559 18 0.417 -8.3743762437 -7.9959231829 11.2394857329 # SOLV-1559-TIP3-H1-HT - 5108 1559 18 0.417 -7.7964964085 -7.0618933800 12.2672539723 # SOLV-1559-TIP3-H2-HT - 5109 1560 60 -0.834 6.9579562900 -13.8994686184 1.7279049741 # SOLV-1560-TIP3-OH2-OT - 5110 1560 18 0.417 6.4672395664 -13.1361936784 2.0518323429 # SOLV-1560-TIP3-H1-HT - 5111 1560 18 0.417 6.3447170033 -14.2666402925 1.0592084440 # SOLV-1560-TIP3-H2-HT - 5112 1561 60 -0.834 5.6382863420 -14.7169652490 5.6286301961 # SOLV-1561-TIP3-OH2-OT - 5113 1561 18 0.417 5.9039629405 -15.0973584938 6.4913738384 # SOLV-1561-TIP3-H1-HT - 5114 1561 18 0.417 5.2547833268 -15.5031452981 5.1999963416 # SOLV-1561-TIP3-H2-HT - 5115 1562 60 -0.834 -1.9941020578 -15.2134674833 6.8964857355 # SOLV-1562-TIP3-OH2-OT - 5116 1562 18 0.417 -1.9921901210 -16.0104123754 7.4612417405 # SOLV-1562-TIP3-H1-HT - 5117 1562 18 0.417 -1.0435231884 -15.0220381034 6.8376962202 # SOLV-1562-TIP3-H2-HT - 5118 1563 60 -0.834 9.4431422061 -11.6850809158 3.8507694479 # SOLV-1563-TIP3-OH2-OT - 5119 1563 18 0.417 9.2013672071 -12.4847050515 4.3532805868 # SOLV-1563-TIP3-H1-HT - 5120 1563 18 0.417 9.7449005748 -11.0885346738 4.5539392415 # SOLV-1563-TIP3-H2-HT - 5121 1564 60 -0.834 -0.7453365715 -10.8343040305 5.4301354106 # SOLV-1564-TIP3-OH2-OT - 5122 1564 18 0.417 -1.0084341730 -11.6352811984 4.9307949109 # SOLV-1564-TIP3-H1-HT - 5123 1564 18 0.417 -0.5123194090 -11.2003222107 6.2792800198 # SOLV-1564-TIP3-H2-HT - 5124 1565 60 -0.834 -4.2282638203 -17.3409632918 0.5704681692 # SOLV-1565-TIP3-OH2-OT - 5125 1565 18 0.417 -4.6209355903 -16.4944303688 0.8346861355 # SOLV-1565-TIP3-H1-HT - 5126 1565 18 0.417 -4.7860368878 -17.5628686748 -0.1956012806 # SOLV-1565-TIP3-H2-HT - 5127 1566 60 -0.834 -3.8310764155 -15.0950917803 3.2499113766 # SOLV-1566-TIP3-OH2-OT - 5128 1566 18 0.417 -3.5117421894 -15.9901529016 3.5097172083 # SOLV-1566-TIP3-H1-HT - 5129 1566 18 0.417 -3.0136178069 -14.6749900852 2.9567823067 # SOLV-1566-TIP3-H2-HT - 5130 1567 60 -0.834 5.8942210929 -7.4790794655 4.0669632392 # SOLV-1567-TIP3-OH2-OT - 5131 1567 18 0.417 6.5684628839 -7.7818779294 3.4123227077 # SOLV-1567-TIP3-H1-HT - 5132 1567 18 0.417 6.4330302242 -7.4949595963 4.8710229639 # SOLV-1567-TIP3-H2-HT - 5133 1568 60 -0.834 4.2453927356 -12.1778239909 6.0082429272 # SOLV-1568-TIP3-OH2-OT - 5134 1568 18 0.417 4.5600496899 -12.9953837887 5.5760247719 # SOLV-1568-TIP3-H1-HT - 5135 1568 18 0.417 5.0298973124 -12.0085507736 6.5689474868 # SOLV-1568-TIP3-H2-HT - 5136 1569 60 -0.834 13.0146144917 -20.8091447483 6.6742489830 # SOLV-1569-TIP3-OH2-OT - 5137 1569 18 0.417 13.1999813304 -20.0897683463 7.3110865832 # SOLV-1569-TIP3-H1-HT - 5138 1569 18 0.417 13.4616845242 -20.4841400471 5.8739575134 # SOLV-1569-TIP3-H2-HT - 5139 1570 60 -0.834 7.3300662406 -17.9774505878 5.9487361039 # SOLV-1570-TIP3-OH2-OT - 5140 1570 18 0.417 7.6075819864 -18.9084345067 6.0714962935 # SOLV-1570-TIP3-H1-HT - 5141 1570 18 0.417 7.1649904661 -17.9646505322 4.9855955823 # SOLV-1570-TIP3-H2-HT - 5142 1571 60 -0.834 0.7983967397 -19.8500230344 3.3405275416 # SOLV-1571-TIP3-OH2-OT - 5143 1571 18 0.417 0.8830535959 -19.0014625340 2.8606076046 # SOLV-1571-TIP3-H1-HT - 5144 1571 18 0.417 0.3619902656 -20.3855365881 2.6453496487 # SOLV-1571-TIP3-H2-HT - 5145 1572 60 -0.834 8.5203752059 -19.6020211410 1.5621865298 # SOLV-1572-TIP3-OH2-OT - 5146 1572 18 0.417 9.0106675429 -19.9350161441 2.3528161144 # SOLV-1572-TIP3-H1-HT - 5147 1572 18 0.417 9.2453616752 -19.1907123240 1.0566708243 # SOLV-1572-TIP3-H2-HT - 5148 1573 60 -0.834 -2.8788148543 -17.5422088679 4.0460160647 # SOLV-1573-TIP3-OH2-OT - 5149 1573 18 0.417 -2.2058365903 -17.9956863074 4.5879613126 # SOLV-1573-TIP3-H1-HT - 5150 1573 18 0.417 -2.6373915119 -17.8941766248 3.1599473067 # SOLV-1573-TIP3-H2-HT - 5151 1574 60 -0.834 2.0223261640 -16.0684809660 3.7205118028 # SOLV-1574-TIP3-OH2-OT - 5152 1574 18 0.417 2.8855404879 -16.4708761067 3.9676275151 # SOLV-1574-TIP3-H1-HT - 5153 1574 18 0.417 1.6748068753 -16.7242689918 3.0772034179 # SOLV-1574-TIP3-H2-HT - 5154 1575 60 -0.834 13.3717800861 -19.2224309047 8.9284097234 # SOLV-1575-TIP3-OH2-OT - 5155 1575 18 0.417 12.5741138800 -18.6666220946 8.7959612432 # SOLV-1575-TIP3-H1-HT - 5156 1575 18 0.417 13.6012417596 -19.0213988142 9.8465912895 # SOLV-1575-TIP3-H2-HT - 5157 1576 60 -0.834 -0.6216989372 -20.9166902820 7.4872919249 # SOLV-1576-TIP3-OH2-OT - 5158 1576 18 0.417 -0.8844855474 -20.3339298336 6.7485298266 # SOLV-1576-TIP3-H1-HT - 5159 1576 18 0.417 -1.4647733751 -21.0633933029 7.9378839515 # SOLV-1576-TIP3-H2-HT - 5160 1577 60 -0.834 6.1918564076 -10.8972611954 1.0008597258 # SOLV-1577-TIP3-OH2-OT - 5161 1577 18 0.417 6.0934435145 -11.1415456210 0.0818670122 # SOLV-1577-TIP3-H1-HT - 5162 1577 18 0.417 7.2036824089 -10.9519636816 1.1297818137 # SOLV-1577-TIP3-H2-HT - 5163 1578 60 -0.834 2.1595512225 -13.2908414116 7.3760340025 # SOLV-1578-TIP3-OH2-OT - 5164 1578 18 0.417 1.6400174268 -12.5393992235 7.7272789486 # SOLV-1578-TIP3-H1-HT - 5165 1578 18 0.417 2.9003831662 -12.8267887419 6.9254557469 # SOLV-1578-TIP3-H2-HT - 5166 1579 60 -0.834 9.7440888886 -20.1762133444 3.9050914754 # SOLV-1579-TIP3-OH2-OT - 5167 1579 18 0.417 9.3845829151 -20.8081991305 4.5416510329 # SOLV-1579-TIP3-H1-HT - 5168 1579 18 0.417 10.2782736920 -19.5966486599 4.4887577904 # SOLV-1579-TIP3-H2-HT - 5169 1580 60 -0.834 -0.9806484333 -19.1867006353 5.3101309376 # SOLV-1580-TIP3-OH2-OT - 5170 1580 18 0.417 -0.3713098969 -18.6013954211 5.8131834709 # SOLV-1580-TIP3-H1-HT - 5171 1580 18 0.417 -0.3525358305 -19.5207842057 4.6260281000 # SOLV-1580-TIP3-H2-HT - 5172 1581 60 -0.834 0.4616771504 -11.2612162132 8.3376364018 # SOLV-1581-TIP3-OH2-OT - 5173 1581 18 0.417 0.4504952217 -10.2812880946 8.3294087798 # SOLV-1581-TIP3-H1-HT - 5174 1581 18 0.417 -0.4303240426 -11.4324795625 8.7122556914 # SOLV-1581-TIP3-H2-HT - 5175 1582 60 -0.834 9.8045087702 -9.6759318567 6.0420070198 # SOLV-1582-TIP3-OH2-OT - 5176 1582 18 0.417 8.8280377866 -9.6419449128 6.0645787813 # SOLV-1582-TIP3-H1-HT - 5177 1582 18 0.417 10.0396365540 -8.7522793600 5.8193714018 # SOLV-1582-TIP3-H2-HT - 5178 1583 60 -0.834 10.7050140070 -21.5588980187 7.9963012091 # SOLV-1583-TIP3-OH2-OT - 5179 1583 18 0.417 9.9077160822 -21.5679096090 7.4467109886 # SOLV-1583-TIP3-H1-HT - 5180 1583 18 0.417 11.4004298857 -21.3323935524 7.3367766478 # SOLV-1583-TIP3-H2-HT - 5181 1584 60 -0.834 3.0456609792 -23.3298565348 4.4101732641 # SOLV-1584-TIP3-OH2-OT - 5182 1584 18 0.417 3.0230846114 -24.2974548546 4.4443367959 # SOLV-1584-TIP3-H1-HT - 5183 1584 18 0.417 2.2491549293 -23.0791957049 4.9225420394 # SOLV-1584-TIP3-H2-HT - 5184 1585 60 -0.834 7.7920325693 -8.1517211379 2.1970519080 # SOLV-1585-TIP3-OH2-OT - 5185 1585 18 0.417 8.1919660648 -9.0222286817 1.9798556907 # SOLV-1585-TIP3-H1-HT - 5186 1585 18 0.417 8.5733301643 -7.5658065190 2.0517036016 # SOLV-1585-TIP3-H2-HT - 5187 1586 60 -0.834 8.8832018517 -10.5929057114 1.4006813659 # SOLV-1586-TIP3-OH2-OT - 5188 1586 18 0.417 9.3594183320 -11.1118591172 0.7161573834 # SOLV-1586-TIP3-H1-HT - 5189 1586 18 0.417 9.1641983639 -11.0471072554 2.2287084839 # SOLV-1586-TIP3-H2-HT - 5190 1587 60 -0.834 11.1763312467 -11.8641504540 9.5948876562 # SOLV-1587-TIP3-OH2-OT - 5191 1587 18 0.417 11.0754727809 -12.4382280032 8.8057788614 # SOLV-1587-TIP3-H1-HT - 5192 1587 18 0.417 11.2303197415 -10.9809104253 9.1797823647 # SOLV-1587-TIP3-H2-HT - 5193 1588 60 -0.834 5.5408368752 -14.8504704884 -0.4260338999 # SOLV-1588-TIP3-OH2-OT - 5194 1588 18 0.417 4.8184434357 -14.2772317913 -0.7627238143 # SOLV-1588-TIP3-H1-HT - 5195 1588 18 0.417 6.1578601986 -14.8577271185 -1.1812610717 # SOLV-1588-TIP3-H2-HT - 5196 1589 60 -0.834 5.7165665034 -16.1185586329 -3.8279078207 # SOLV-1589-TIP3-OH2-OT - 5197 1589 18 0.417 6.3443584361 -15.9030971280 -3.1120922678 # SOLV-1589-TIP3-H1-HT - 5198 1589 18 0.417 6.2583178194 -16.7444270891 -4.3501261801 # SOLV-1589-TIP3-H2-HT - 5199 1590 60 -0.834 12.8515181829 -15.3346916146 7.7743158835 # SOLV-1590-TIP3-OH2-OT - 5200 1590 18 0.417 12.1473501426 -14.6613227781 7.6740628490 # SOLV-1590-TIP3-H1-HT - 5201 1590 18 0.417 13.4923585525 -15.0281570796 7.0959168810 # SOLV-1590-TIP3-H2-HT - 5202 1591 60 -0.834 9.0934147708 -14.5862744361 0.1948904155 # SOLV-1591-TIP3-OH2-OT - 5203 1591 18 0.417 8.4238393611 -14.3703665685 0.8862937407 # SOLV-1591-TIP3-H1-HT - 5204 1591 18 0.417 9.7240798659 -15.1266773446 0.7185834017 # SOLV-1591-TIP3-H2-HT - 5205 1592 60 -0.834 8.8044789127 -16.4079624032 9.5638822517 # SOLV-1592-TIP3-OH2-OT - 5206 1592 18 0.417 8.9108557696 -15.5719389099 10.0416675745 # SOLV-1592-TIP3-H1-HT - 5207 1592 18 0.417 8.0714112634 -16.1765809072 8.9616379593 # SOLV-1592-TIP3-H2-HT - 5208 1593 60 -0.834 0.7773427606 -14.0484328240 2.3691658068 # SOLV-1593-TIP3-OH2-OT - 5209 1593 18 0.417 0.4895276250 -14.4998190231 1.5634757329 # SOLV-1593-TIP3-H1-HT - 5210 1593 18 0.417 1.2832562290 -14.7575572132 2.8252125539 # SOLV-1593-TIP3-H2-HT - 5211 1594 60 -0.834 0.7030226901 -15.1100446004 5.9513369265 # SOLV-1594-TIP3-OH2-OT - 5212 1594 18 0.417 1.2557561946 -15.3715084984 5.1785837437 # SOLV-1594-TIP3-H1-HT - 5213 1594 18 0.417 1.3064412428 -14.4868777269 6.4184379175 # SOLV-1594-TIP3-H2-HT - 5214 1595 60 -0.834 7.0368887233 -9.5874605899 6.5404798558 # SOLV-1595-TIP3-OH2-OT - 5215 1595 18 0.417 7.1639212567 -9.0674037033 7.3566090711 # SOLV-1595-TIP3-H1-HT - 5216 1595 18 0.417 6.8876955481 -10.4901259573 6.8986321922 # SOLV-1595-TIP3-H2-HT - 5217 1596 60 -0.834 2.0550698710 -10.7008252477 10.6169903849 # SOLV-1596-TIP3-OH2-OT - 5218 1596 18 0.417 1.3708189651 -10.1803136251 11.0870981398 # SOLV-1596-TIP3-H1-HT - 5219 1596 18 0.417 1.5384088162 -11.0820330489 9.8823514913 # SOLV-1596-TIP3-H2-HT - 5220 1597 60 -0.834 7.7538281518 -15.3561827162 -2.0729762182 # SOLV-1597-TIP3-OH2-OT - 5221 1597 18 0.417 8.3080609707 -15.0210469494 -1.3317427298 # SOLV-1597-TIP3-H1-HT - 5222 1597 18 0.417 8.2829110135 -15.0468054740 -2.8509999216 # SOLV-1597-TIP3-H2-HT - 5223 1598 60 -0.834 -1.2785582050 -14.8751920890 10.1485845423 # SOLV-1598-TIP3-OH2-OT - 5224 1598 18 0.417 -1.1733455337 -14.0725956106 10.6935590780 # SOLV-1598-TIP3-H1-HT - 5225 1598 18 0.417 -2.2448486220 -14.8505890762 9.9836236919 # SOLV-1598-TIP3-H2-HT - 5226 1599 60 -0.834 -0.0130007167 -9.0339588771 11.4186626944 # SOLV-1599-TIP3-OH2-OT - 5227 1599 18 0.417 -0.2192496068 -8.9106655051 10.4774776880 # SOLV-1599-TIP3-H1-HT - 5228 1599 18 0.417 -0.9192892431 -9.1717818619 11.7858621507 # SOLV-1599-TIP3-H2-HT - 5229 1600 60 -0.834 11.2079078843 -23.6317318349 -2.7817930987 # SOLV-1600-TIP3-OH2-OT - 5230 1600 18 0.417 10.5808551975 -23.2741224812 -2.1171336042 # SOLV-1600-TIP3-H1-HT - 5231 1600 18 0.417 11.7447764032 -22.8332090709 -2.9827079552 # SOLV-1600-TIP3-H2-HT - 5232 1601 60 -0.834 12.8281052811 -9.4594155786 -3.6040296875 # SOLV-1601-TIP3-OH2-OT - 5233 1601 18 0.417 13.0980758775 -8.5160801853 -3.6332319257 # SOLV-1601-TIP3-H1-HT - 5234 1601 18 0.417 13.7044259597 -9.9093248981 -3.5887866167 # SOLV-1601-TIP3-H2-HT - 5235 1602 60 -0.834 -4.3614433714 -12.4598433972 8.8036500430 # SOLV-1602-TIP3-OH2-OT - 5236 1602 18 0.417 -4.8928657668 -12.3558877532 7.9852425478 # SOLV-1602-TIP3-H1-HT - 5237 1602 18 0.417 -4.1959558166 -13.4213825210 8.8238590309 # SOLV-1602-TIP3-H2-HT - 5238 1603 60 -0.834 -4.4686539300 -9.8557849268 5.5213039821 # SOLV-1603-TIP3-OH2-OT - 5239 1603 18 0.417 -3.5263874198 -9.7098752991 5.3609258446 # SOLV-1603-TIP3-H1-HT - 5240 1603 18 0.417 -4.6467859989 -9.1442589323 6.1537677452 # SOLV-1603-TIP3-H2-HT - 5241 1604 60 -0.834 13.7098420615 -8.8520568945 11.4589210371 # SOLV-1604-TIP3-OH2-OT - 5242 1604 18 0.417 13.5938532970 -9.8241502640 11.3684130153 # SOLV-1604-TIP3-H1-HT - 5243 1604 18 0.417 12.8127906540 -8.6095914148 11.7862697879 # SOLV-1604-TIP3-H2-HT - 5244 1605 60 -0.834 4.6198823148 -9.7383072004 10.3326023419 # SOLV-1605-TIP3-OH2-OT - 5245 1605 18 0.417 4.5516611945 -8.8387807645 10.7083129648 # SOLV-1605-TIP3-H1-HT - 5246 1605 18 0.417 3.7102283780 -10.0747772408 10.4849001915 # SOLV-1605-TIP3-H2-HT - 5247 1606 60 -0.834 10.8251062329 -17.7546597091 11.8098167603 # SOLV-1606-TIP3-OH2-OT - 5248 1606 18 0.417 10.0310157453 -17.3636740570 11.4188639674 # SOLV-1606-TIP3-H1-HT - 5249 1606 18 0.417 10.8117783839 -18.6561861911 11.4291937040 # SOLV-1606-TIP3-H2-HT - 5250 1607 60 -0.834 -2.0196145450 -11.1551420506 9.4892803672 # SOLV-1607-TIP3-OH2-OT - 5251 1607 18 0.417 -1.8500589451 -11.5433236779 10.3722428568 # SOLV-1607-TIP3-H1-HT - 5252 1607 18 0.417 -2.8662237035 -11.5881998913 9.2494328374 # SOLV-1607-TIP3-H2-HT - 5253 1608 60 -0.834 0.6155313855 -22.7921831673 5.8429582179 # SOLV-1608-TIP3-OH2-OT - 5254 1608 18 0.417 -0.1753391830 -22.7237538788 5.2657354713 # SOLV-1608-TIP3-H1-HT - 5255 1608 18 0.417 0.3499802795 -22.1557054312 6.5370488027 # SOLV-1608-TIP3-H2-HT - 5256 1609 60 -0.834 5.2592486598 -22.8415826012 9.4744974057 # SOLV-1609-TIP3-OH2-OT - 5257 1609 18 0.417 5.5178382093 -23.7410455782 9.6880296908 # SOLV-1609-TIP3-H1-HT - 5258 1609 18 0.417 4.3137568428 -22.9507336833 9.2497132933 # SOLV-1609-TIP3-H2-HT - 5259 1610 60 -0.834 8.3538133304 -19.1626351441 9.9049699332 # SOLV-1610-TIP3-OH2-OT - 5260 1610 18 0.417 7.7690964527 -19.2508898010 10.6936778329 # SOLV-1610-TIP3-H1-HT - 5261 1610 18 0.417 8.3723547874 -18.1960025699 9.7555102971 # SOLV-1610-TIP3-H2-HT - 5262 1611 60 -0.834 9.2674157860 -14.7049670840 -4.2088403820 # SOLV-1611-TIP3-OH2-OT - 5263 1611 18 0.417 9.1160496631 -14.5760882376 -5.1642644949 # SOLV-1611-TIP3-H1-HT - 5264 1611 18 0.417 10.2227479852 -14.5056602801 -4.1433879656 # SOLV-1611-TIP3-H2-HT - 5265 1612 60 -0.834 4.9098327601 -20.6249775517 -3.3827485488 # SOLV-1612-TIP3-OH2-OT - 5266 1612 18 0.417 4.3133546380 -20.7892126501 -2.6271239376 # SOLV-1612-TIP3-H1-HT - 5267 1612 18 0.417 4.5118067543 -21.2254647861 -4.0490150321 # SOLV-1612-TIP3-H2-HT - 5268 1613 60 -0.834 0.6093745171 -17.6974513743 6.9745963574 # SOLV-1613-TIP3-OH2-OT - 5269 1613 18 0.417 -0.0826930124 -17.6549337516 7.6646312085 # SOLV-1613-TIP3-H1-HT - 5270 1613 18 0.417 0.6599569845 -16.7637596026 6.6845863748 # SOLV-1613-TIP3-H2-HT - 5271 1614 60 -0.834 0.6619461228 -17.5761383550 1.8306204079 # SOLV-1614-TIP3-OH2-OT - 5272 1614 18 0.417 -0.3006158623 -17.7447507807 1.7383952857 # SOLV-1614-TIP3-H1-HT - 5273 1614 18 0.417 0.9593572917 -17.8562656893 0.9319521659 # SOLV-1614-TIP3-H2-HT - 5274 1615 60 -0.834 6.1580485234 -17.3082383941 0.7034689525 # SOLV-1615-TIP3-OH2-OT - 5275 1615 18 0.417 5.9167449547 -16.4414921070 0.3116622970 # SOLV-1615-TIP3-H1-HT - 5276 1615 18 0.417 6.8638045781 -17.6093897809 0.0937306403 # SOLV-1615-TIP3-H2-HT - 5277 1616 60 -0.834 5.4338855995 -16.8103697165 11.7508588585 # SOLV-1616-TIP3-OH2-OT - 5278 1616 18 0.417 5.2713851722 -17.5986931134 12.2986586742 # SOLV-1616-TIP3-H1-HT - 5279 1616 18 0.417 6.0938661676 -16.3155513595 12.2844121030 # SOLV-1616-TIP3-H2-HT - 5280 1617 60 -0.834 7.0633913137 -17.8873852964 3.2390048878 # SOLV-1617-TIP3-OH2-OT - 5281 1617 18 0.417 6.6507339691 -17.4396339746 2.4697973676 # SOLV-1617-TIP3-H1-HT - 5282 1617 18 0.417 7.5071144887 -18.6123401001 2.7519429548 # SOLV-1617-TIP3-H2-HT - 5283 1618 60 -0.834 -1.6882332786 -17.4319380494 8.5570264665 # SOLV-1618-TIP3-OH2-OT - 5284 1618 18 0.417 -1.5346935279 -16.8615623088 9.3288781544 # SOLV-1618-TIP3-H1-HT - 5285 1618 18 0.417 -2.1372172732 -18.2025707169 8.9457976740 # SOLV-1618-TIP3-H2-HT - 5286 1619 60 -0.834 1.6295454113 -20.2504640366 -4.7246462689 # SOLV-1619-TIP3-OH2-OT - 5287 1619 18 0.417 1.2837794542 -20.3547282617 -3.8147373682 # SOLV-1619-TIP3-H1-HT - 5288 1619 18 0.417 1.0668637175 -19.5158305034 -5.0371627463 # SOLV-1619-TIP3-H2-HT - 5289 1620 60 -0.834 -5.0309140018 -20.7247915588 2.6378603936 # SOLV-1620-TIP3-OH2-OT - 5290 1620 18 0.417 -4.4327613315 -20.5698672049 3.3941641237 # SOLV-1620-TIP3-H1-HT - 5291 1620 18 0.417 -4.4278280336 -20.7775399673 1.8836541659 # SOLV-1620-TIP3-H2-HT - 5292 1621 60 -0.834 -4.2327475472 -19.7356769452 -2.1072026997 # SOLV-1621-TIP3-OH2-OT - 5293 1621 18 0.417 -3.5765545225 -19.3103846577 -2.7075030547 # SOLV-1621-TIP3-H1-HT - 5294 1621 18 0.417 -4.7773859115 -18.9530242500 -1.9059340255 # SOLV-1621-TIP3-H2-HT - 5295 1622 60 -0.834 6.3507185480 -16.2555584101 7.7745594241 # SOLV-1622-TIP3-OH2-OT - 5296 1622 18 0.417 6.7458155030 -16.8675610287 7.1079856543 # SOLV-1622-TIP3-H1-HT - 5297 1622 18 0.417 5.7553576670 -16.8739831106 8.2434166648 # SOLV-1622-TIP3-H2-HT - 5298 1623 60 -0.834 3.6678272454 -20.0939364677 2.8929988302 # SOLV-1623-TIP3-OH2-OT - 5299 1623 18 0.417 2.7590807189 -20.1797511360 3.2376001051 # SOLV-1623-TIP3-H1-HT - 5300 1623 18 0.417 4.1880259603 -20.5582408182 3.5835697119 # SOLV-1623-TIP3-H2-HT - 5301 1624 60 -0.834 -1.9367105133 -18.4705320231 1.6337431513 # SOLV-1624-TIP3-OH2-OT - 5302 1624 18 0.417 -2.7163786922 -18.2081617753 1.0914702404 # SOLV-1624-TIP3-H1-HT - 5303 1624 18 0.417 -1.6379995186 -19.2972289441 1.2043161196 # SOLV-1624-TIP3-H2-HT - 5304 1625 60 -0.834 1.3565316836 -18.4749429196 -0.6355281871 # SOLV-1625-TIP3-OH2-OT - 5305 1625 18 0.417 2.3290291672 -18.5178919485 -0.6430432970 # SOLV-1625-TIP3-H1-HT - 5306 1625 18 0.417 1.1573241714 -18.0427946845 -1.5016441515 # SOLV-1625-TIP3-H2-HT - 5307 1626 60 -0.834 7.6252611406 -20.7107633510 6.1724307522 # SOLV-1626-TIP3-OH2-OT - 5308 1626 18 0.417 7.0633726393 -20.6839363949 6.9745085012 # SOLV-1626-TIP3-H1-HT - 5309 1626 18 0.417 7.0227336224 -21.1257666451 5.5357758970 # SOLV-1626-TIP3-H2-HT - 5310 1627 60 -0.834 0.8076038323 -17.6078152121 -3.1556615317 # SOLV-1627-TIP3-OH2-OT - 5311 1627 18 0.417 0.2813762390 -17.7288269888 -3.9676406447 # SOLV-1627-TIP3-H1-HT - 5312 1627 18 0.417 1.5721555990 -17.1024729594 -3.5154839671 # SOLV-1627-TIP3-H2-HT - 5313 1628 60 -0.834 11.0537353142 -5.2557540607 12.5721177139 # SOLV-1628-TIP3-OH2-OT - 5314 1628 18 0.417 11.3178120052 -4.8720266830 11.7176570310 # SOLV-1628-TIP3-H1-HT - 5315 1628 18 0.417 11.8245772927 -5.0314959678 13.1306822111 # SOLV-1628-TIP3-H2-HT - 5316 1629 60 -0.834 -1.3023689663 -12.5642979876 11.8630648762 # SOLV-1629-TIP3-OH2-OT - 5317 1629 18 0.417 -0.6418330276 -12.6016740606 12.5803690242 # SOLV-1629-TIP3-H1-HT - 5318 1629 18 0.417 -2.1296741014 -12.5353228182 12.3836351187 # SOLV-1629-TIP3-H2-HT - 5319 1630 60 -0.834 4.3610474309 -17.2158564692 4.6938189622 # SOLV-1630-TIP3-OH2-OT - 5320 1630 18 0.417 5.0561541826 -17.7277998793 4.2513790113 # SOLV-1630-TIP3-H1-HT - 5321 1630 18 0.417 4.0586401020 -17.8407079356 5.3853928557 # SOLV-1630-TIP3-H2-HT - 5322 1631 60 -0.834 -0.5859290608 -20.9450358270 1.1936365691 # SOLV-1631-TIP3-OH2-OT - 5323 1631 18 0.417 -1.1966372423 -21.6742877662 1.4276718876 # SOLV-1631-TIP3-H1-HT - 5324 1631 18 0.417 0.0333972517 -21.3972251209 0.6020599742 # SOLV-1631-TIP3-H2-HT - 5325 1632 60 -0.834 3.2350752338 -18.6015511644 6.9556382454 # SOLV-1632-TIP3-OH2-OT - 5326 1632 18 0.417 2.3493499998 -18.2048925714 7.0688668091 # SOLV-1632-TIP3-H1-HT - 5327 1632 18 0.417 3.7109625084 -18.3300442119 7.7676688162 # SOLV-1632-TIP3-H2-HT - 5328 1633 60 -0.834 3.6335300872 -12.9201259212 -1.1023880522 # SOLV-1633-TIP3-OH2-OT - 5329 1633 18 0.417 2.8449427896 -13.0661589711 -1.6486688087 # SOLV-1633-TIP3-H1-HT - 5330 1633 18 0.417 3.2324661025 -12.6447112364 -0.2470800132 # SOLV-1633-TIP3-H2-HT - 5331 1634 60 -0.834 10.8800780396 -13.4249067970 7.3220128953 # SOLV-1634-TIP3-OH2-OT - 5332 1634 18 0.417 11.4757849425 -12.8940516724 6.7515134242 # SOLV-1634-TIP3-H1-HT - 5333 1634 18 0.417 10.1104557662 -13.5805767809 6.7337771358 # SOLV-1634-TIP3-H2-HT - 5334 1635 60 -0.834 7.4827212133 -20.0228609886 -2.9640968527 # SOLV-1635-TIP3-OH2-OT - 5335 1635 18 0.417 6.5118761931 -20.1140679071 -3.1273508079 # SOLV-1635-TIP3-H1-HT - 5336 1635 18 0.417 7.5457693212 -19.1728421713 -2.4884148769 # SOLV-1635-TIP3-H2-HT - 5337 1636 60 -0.834 5.0554856170 -12.4969282863 9.8688965104 # SOLV-1636-TIP3-OH2-OT - 5338 1636 18 0.417 5.6374574958 -12.8467486783 10.5528324203 # SOLV-1636-TIP3-H1-HT - 5339 1636 18 0.417 4.9876746414 -11.5514397684 10.0976266638 # SOLV-1636-TIP3-H2-HT - 5340 1637 60 -0.834 8.1105417161 -17.9864773864 -1.1660884397 # SOLV-1637-TIP3-OH2-OT - 5341 1637 18 0.417 9.0340425056 -18.1301856012 -0.8802739422 # SOLV-1637-TIP3-H1-HT - 5342 1637 18 0.417 8.1538837142 -17.1031007275 -1.5805623078 # SOLV-1637-TIP3-H2-HT - 5343 1638 60 -0.834 -1.0374953231 -13.4096707544 4.3651047178 # SOLV-1638-TIP3-OH2-OT - 5344 1638 18 0.417 -0.3987383527 -13.5079165249 3.6305681569 # SOLV-1638-TIP3-H1-HT - 5345 1638 18 0.417 -0.7276727161 -14.1003929441 4.9727439876 # SOLV-1638-TIP3-H2-HT - 5346 1639 60 -0.834 5.1829866702 -10.7080365754 -1.6205263249 # SOLV-1639-TIP3-OH2-OT - 5347 1639 18 0.417 5.2178355195 -10.5407132372 -2.5821334377 # SOLV-1639-TIP3-H1-HT - 5348 1639 18 0.417 4.5698249540 -11.4771098896 -1.5838644793 # SOLV-1639-TIP3-H2-HT - 5349 1640 60 -0.834 -4.0229511599 -15.1552866782 9.7568371105 # SOLV-1640-TIP3-OH2-OT - 5350 1640 18 0.417 -4.3646460395 -15.6641790635 10.5181297111 # SOLV-1640-TIP3-H1-HT - 5351 1640 18 0.417 -4.6826611124 -15.3968731956 9.0763540247 # SOLV-1640-TIP3-H2-HT - 5352 1641 60 -0.834 3.0846106359 -15.2900565776 12.1388833064 # SOLV-1641-TIP3-OH2-OT - 5353 1641 18 0.417 2.5415329159 -15.6066375198 11.3992514008 # SOLV-1641-TIP3-H1-HT - 5354 1641 18 0.417 3.9495621664 -15.6997008643 11.9210868221 # SOLV-1641-TIP3-H2-HT - 5355 1642 60 -0.834 7.3977470477 -9.9081544860 10.0263680465 # SOLV-1642-TIP3-OH2-OT - 5356 1642 18 0.417 6.4317484101 -9.8159525948 9.9248941478 # SOLV-1642-TIP3-H1-HT - 5357 1642 18 0.417 7.4792148070 -9.6806463637 10.9757759945 # SOLV-1642-TIP3-H2-HT - 5358 1643 60 -0.834 12.8711640290 -17.5524886676 -1.6077912595 # SOLV-1643-TIP3-OH2-OT - 5359 1643 18 0.417 12.4155765441 -17.7634688229 -2.4582187521 # SOLV-1643-TIP3-H1-HT - 5360 1643 18 0.417 13.0824577175 -16.6081392046 -1.8040628285 # SOLV-1643-TIP3-H2-HT - 5361 1644 60 -0.834 13.4152014686 -11.6003431190 11.1617267191 # SOLV-1644-TIP3-OH2-OT - 5362 1644 18 0.417 12.4748784718 -11.6740354376 10.8926749790 # SOLV-1644-TIP3-H1-HT - 5363 1644 18 0.417 13.8458844278 -11.8514965549 10.3139574096 # SOLV-1644-TIP3-H2-HT - 5364 1645 60 -0.834 11.4746650254 -9.1069817194 -1.2344646460 # SOLV-1645-TIP3-OH2-OT - 5365 1645 18 0.417 11.1141514695 -9.9896811215 -1.0919263143 # SOLV-1645-TIP3-H1-HT - 5366 1645 18 0.417 11.9169390577 -9.2211325291 -2.0999931449 # SOLV-1645-TIP3-H2-HT - 5367 1646 60 -0.834 8.7682777281 -14.0182166694 5.4956139625 # SOLV-1646-TIP3-OH2-OT - 5368 1646 18 0.417 7.8036273133 -14.1385250848 5.5020535512 # SOLV-1646-TIP3-H1-HT - 5369 1646 18 0.417 9.0549108251 -14.8584917965 5.0793967939 # SOLV-1646-TIP3-H2-HT - 5370 1647 60 -0.834 -2.7988349904 -15.1564069697 -3.4276601473 # SOLV-1647-TIP3-OH2-OT - 5371 1647 18 0.417 -2.1833312725 -14.5704926745 -2.9524153601 # SOLV-1647-TIP3-H1-HT - 5372 1647 18 0.417 -3.6497939794 -14.9877725465 -2.9749483938 # SOLV-1647-TIP3-H2-HT - 5373 1648 60 -0.834 2.3912863776 -12.1041599555 1.2377171526 # SOLV-1648-TIP3-OH2-OT - 5374 1648 18 0.417 1.5937795741 -11.6164234396 1.0339929540 # SOLV-1648-TIP3-H1-HT - 5375 1648 18 0.417 2.0248819206 -12.8523960161 1.7494761083 # SOLV-1648-TIP3-H2-HT - 5376 1649 60 -0.834 6.4976789257 -12.0757598300 7.6024824246 # SOLV-1649-TIP3-OH2-OT - 5377 1649 18 0.417 5.9606841256 -12.2940479529 8.3963998700 # SOLV-1649-TIP3-H1-HT - 5378 1649 18 0.417 7.3040620653 -12.5712589568 7.8311414361 # SOLV-1649-TIP3-H2-HT - 5379 1650 60 -0.834 9.1541242140 -10.9431192453 -3.2904948290 # SOLV-1650-TIP3-OH2-OT - 5380 1650 18 0.417 9.2685422285 -11.3902133650 -2.4300841039 # SOLV-1650-TIP3-H1-HT - 5381 1650 18 0.417 8.2697247088 -11.2437219747 -3.5722873088 # SOLV-1650-TIP3-H2-HT - 5382 1651 60 -0.834 9.4961985474 -7.6348616813 9.9930482594 # SOLV-1651-TIP3-OH2-OT - 5383 1651 18 0.417 8.6932604116 -8.0532039799 9.6219533659 # SOLV-1651-TIP3-H1-HT - 5384 1651 18 0.417 9.6327424573 -6.8913445941 9.3711458319 # SOLV-1651-TIP3-H2-HT - 5385 1652 60 -0.834 13.4438280748 -6.7920388199 -3.3569233318 # SOLV-1652-TIP3-OH2-OT - 5386 1652 18 0.417 13.8408443934 -6.0888995117 -3.8982982814 # SOLV-1652-TIP3-H1-HT - 5387 1652 18 0.417 12.7579057941 -6.2590734395 -2.9009171195 # SOLV-1652-TIP3-H2-HT - 5388 1653 60 -0.834 -2.8430530270 -19.9781474293 9.9027909448 # SOLV-1653-TIP3-OH2-OT - 5389 1653 18 0.417 -3.6657732887 -19.9985487479 9.3694007150 # SOLV-1653-TIP3-H1-HT - 5390 1653 18 0.417 -2.7209416147 -20.9402671514 10.0177681141 # SOLV-1653-TIP3-H2-HT - 5391 1654 60 -0.834 9.9590394168 -12.1421112264 -0.7520380723 # SOLV-1654-TIP3-OH2-OT - 5392 1654 18 0.417 9.6029617560 -13.0121628885 -0.4686430008 # SOLV-1654-TIP3-H1-HT - 5393 1654 18 0.417 10.9156216632 -12.3723681771 -0.7707728795 # SOLV-1654-TIP3-H2-HT - 5394 1655 60 -0.834 -3.1809629871 -8.6891514513 7.9337424836 # SOLV-1655-TIP3-OH2-OT - 5395 1655 18 0.417 -2.7754385047 -9.5356749009 8.1689054189 # SOLV-1655-TIP3-H1-HT - 5396 1655 18 0.417 -2.7530875156 -8.0791015619 8.5371841497 # SOLV-1655-TIP3-H2-HT - 5397 1656 60 -0.834 3.3092717817 -10.5785638174 -4.4219497883 # SOLV-1656-TIP3-OH2-OT - 5398 1656 18 0.417 3.2083213334 -11.3510471831 -5.0239642299 # SOLV-1656-TIP3-H1-HT - 5399 1656 18 0.417 2.3838186943 -10.4162267250 -4.1822700919 # SOLV-1656-TIP3-H2-HT - 5400 1657 60 -0.834 6.2609763518 -20.4295269149 8.5851838477 # SOLV-1657-TIP3-OH2-OT - 5401 1657 18 0.417 7.0865489764 -20.2448222025 9.0735976421 # SOLV-1657-TIP3-H1-HT - 5402 1657 18 0.417 5.9708148841 -21.2934613538 8.9564041921 # SOLV-1657-TIP3-H2-HT - 5403 1658 60 -0.834 7.1882363512 -21.1367912019 -0.3172328600 # SOLV-1658-TIP3-OH2-OT - 5404 1658 18 0.417 7.2530974181 -20.6868775398 -1.1801751873 # SOLV-1658-TIP3-H1-HT - 5405 1658 18 0.417 7.6351479075 -20.5008094294 0.2849082908 # SOLV-1658-TIP3-H2-HT - 5406 1659 60 -0.834 4.0503063316 -19.0681380012 0.3610565411 # SOLV-1659-TIP3-OH2-OT - 5407 1659 18 0.417 4.7945389993 -18.4384974778 0.4716482552 # SOLV-1659-TIP3-H1-HT - 5408 1659 18 0.417 3.8687100251 -19.3052349744 1.2950769758 # SOLV-1659-TIP3-H2-HT - 5409 1660 60 -0.834 4.8704952080 -18.0887888750 9.1697188209 # SOLV-1660-TIP3-OH2-OT - 5410 1660 18 0.417 5.0962269914 -17.8622066648 10.0933182161 # SOLV-1660-TIP3-H1-HT - 5411 1660 18 0.417 5.3268617398 -18.9518833365 9.0412684918 # SOLV-1660-TIP3-H2-HT - 5412 1661 60 -0.834 5.0616449082 -21.9968819325 1.1849150701 # SOLV-1661-TIP3-OH2-OT - 5413 1661 18 0.417 4.8552002207 -21.2008875095 1.7092140346 # SOLV-1661-TIP3-H1-HT - 5414 1661 18 0.417 5.7548410676 -21.6578664188 0.5724305217 # SOLV-1661-TIP3-H2-HT - 5415 1662 60 -0.834 0.7275118739 -20.7797453950 -2.1489050719 # SOLV-1662-TIP3-OH2-OT - 5416 1662 18 0.417 0.6604764682 -19.9782718106 -1.5967187112 # SOLV-1662-TIP3-H1-HT - 5417 1662 18 0.417 1.6157532692 -21.0994598236 -1.8801302089 # SOLV-1662-TIP3-H2-HT - 5418 1663 60 -0.834 10.7492097552 -20.2354666262 10.4616662115 # SOLV-1663-TIP3-OH2-OT - 5419 1663 18 0.417 9.8195834949 -19.9591741147 10.3003923736 # SOLV-1663-TIP3-H1-HT - 5420 1663 18 0.417 10.9431133784 -20.5839455990 9.5689717943 # SOLV-1663-TIP3-H2-HT - 5421 1664 60 -0.834 9.4424136880 -16.4877236430 4.2521506108 # SOLV-1664-TIP3-OH2-OT - 5422 1664 18 0.417 8.6001613954 -16.9412352885 4.0726660207 # SOLV-1664-TIP3-H1-HT - 5423 1664 18 0.417 9.9203838661 -17.1656010992 4.7787310441 # SOLV-1664-TIP3-H2-HT - 5424 1665 60 -0.834 -3.0704377163 -17.9509405031 -3.7948222548 # SOLV-1665-TIP3-OH2-OT - 5425 1665 18 0.417 -2.8095242673 -17.0350730534 -3.5839452791 # SOLV-1665-TIP3-H1-HT - 5426 1665 18 0.417 -3.4034685817 -17.8698639554 -4.6941951107 # SOLV-1665-TIP3-H2-HT - 5427 1666 60 -0.834 10.6336602882 -6.9908881788 5.8777083186 # SOLV-1666-TIP3-OH2-OT - 5428 1666 18 0.417 10.4850696204 -6.3292293331 5.1663871516 # SOLV-1666-TIP3-H1-HT - 5429 1666 18 0.417 11.6138592539 -6.9410318140 5.9746691194 # SOLV-1666-TIP3-H2-HT - 5430 1667 60 -0.834 -1.8657274208 -22.9190214684 4.6260425667 # SOLV-1667-TIP3-OH2-OT - 5431 1667 18 0.417 -1.9771928455 -22.9500974531 3.6510069478 # SOLV-1667-TIP3-H1-HT - 5432 1667 18 0.417 -2.0567399992 -23.8369074318 4.8689190777 # SOLV-1667-TIP3-H2-HT - 5433 1668 60 -0.834 -3.5640635772 -6.1898762803 12.4448243997 # SOLV-1668-TIP3-OH2-OT - 5434 1668 18 0.417 -2.9008380446 -6.4411604615 13.1307617435 # SOLV-1668-TIP3-H1-HT - 5435 1668 18 0.417 -3.8889122481 -7.0612144313 12.1726219181 # SOLV-1668-TIP3-H2-HT - 5436 1669 60 -0.834 0.6910954909 -7.7681456969 13.7559477864 # SOLV-1669-TIP3-OH2-OT - 5437 1669 18 0.417 1.5258645441 -8.1632794584 14.0464894802 # SOLV-1669-TIP3-H1-HT - 5438 1669 18 0.417 0.5352347871 -8.2510995472 12.9186279330 # SOLV-1669-TIP3-H2-HT - 5439 1670 60 -0.834 5.2806431532 -8.7189265993 -4.0053311804 # SOLV-1670-TIP3-OH2-OT - 5440 1670 18 0.417 4.5052736211 -9.2495325882 -4.2890768934 # SOLV-1670-TIP3-H1-HT - 5441 1670 18 0.417 5.8351293271 -8.7456910977 -4.7992248221 # SOLV-1670-TIP3-H2-HT - 5442 1671 60 -0.834 7.2663550548 -9.2910884414 12.7036382507 # SOLV-1671-TIP3-OH2-OT - 5443 1671 18 0.417 7.0826408508 -10.1690725883 13.1096726010 # SOLV-1671-TIP3-H1-HT - 5444 1671 18 0.417 8.0470784011 -8.9939605947 13.2181056232 # SOLV-1671-TIP3-H2-HT - 5445 1672 60 -0.834 9.4082033650 -8.5195251618 -4.7943928565 # SOLV-1672-TIP3-OH2-OT - 5446 1672 18 0.417 9.5137239952 -9.2338333121 -4.1407908241 # SOLV-1672-TIP3-H1-HT - 5447 1672 18 0.417 10.2715163542 -8.4943856057 -5.2380568287 # SOLV-1672-TIP3-H2-HT - 5448 1673 60 -0.834 -3.7761801953 -12.4644391814 13.1543223310 # SOLV-1673-TIP3-OH2-OT - 5449 1673 18 0.417 -3.7152140104 -13.4392559450 13.0298344834 # SOLV-1673-TIP3-H1-HT - 5450 1673 18 0.417 -4.5099778156 -12.2404351764 12.5413628373 # SOLV-1673-TIP3-H2-HT - 5451 1674 60 -0.834 2.7314652903 -12.5074113890 12.6618663547 # SOLV-1674-TIP3-OH2-OT - 5452 1674 18 0.417 2.6836564230 -12.0858612051 11.7817763592 # SOLV-1674-TIP3-H1-HT - 5453 1674 18 0.417 3.0128939709 -13.4191523382 12.4356877601 # SOLV-1674-TIP3-H2-HT - 5454 1675 60 -0.834 6.4248200588 -11.5227336775 -4.6499733919 # SOLV-1675-TIP3-OH2-OT - 5455 1675 18 0.417 5.5425413051 -11.3993055990 -4.9889834498 # SOLV-1675-TIP3-H1-HT - 5456 1675 18 0.417 6.5671010116 -12.4620343855 -4.9233639757 # SOLV-1675-TIP3-H2-HT - 5457 1676 60 -0.834 8.3760150055 -12.6652106566 9.6458933201 # SOLV-1676-TIP3-OH2-OT - 5458 1676 18 0.417 9.2933602416 -12.6836115595 9.9594520936 # SOLV-1676-TIP3-H1-HT - 5459 1676 18 0.417 8.1631236448 -11.7207926540 9.7299737925 # SOLV-1676-TIP3-H2-HT - 5460 1677 60 -0.834 -3.1914591435 -15.0881213007 12.9006463823 # SOLV-1677-TIP3-OH2-OT - 5461 1677 18 0.417 -3.4148074255 -16.0058181654 12.7090595493 # SOLV-1677-TIP3-H1-HT - 5462 1677 18 0.417 -2.8593114804 -15.1484665107 13.8163745495 # SOLV-1677-TIP3-H2-HT - 5463 1678 60 -0.834 0.7895342268 -16.6828891343 10.4325747089 # SOLV-1678-TIP3-OH2-OT - 5464 1678 18 0.417 0.1546947033 -15.9423320126 10.3728755482 # SOLV-1678-TIP3-H1-HT - 5465 1678 18 0.417 1.4691895599 -16.3936235200 9.7821317388 # SOLV-1678-TIP3-H2-HT - 5466 1679 60 -0.834 2.9757003070 -16.3356271542 -4.2146866521 # SOLV-1679-TIP3-OH2-OT - 5467 1679 18 0.417 2.9255913644 -15.8390049170 -5.0513032439 # SOLV-1679-TIP3-H1-HT - 5468 1679 18 0.417 3.9313852841 -16.2738501022 -4.0134761206 # SOLV-1679-TIP3-H2-HT - 5469 1680 60 -0.834 11.9034617959 -13.9497310927 -4.5054670817 # SOLV-1680-TIP3-OH2-OT - 5470 1680 18 0.417 11.8931465943 -14.1727158412 -5.4580811597 # SOLV-1680-TIP3-H1-HT - 5471 1680 18 0.417 11.8257293312 -12.9690702275 -4.5754849362 # SOLV-1680-TIP3-H2-HT - 5472 1681 60 -0.834 1.9229814822 -20.6595000008 8.5856893704 # SOLV-1681-TIP3-OH2-OT - 5473 1681 18 0.417 2.4360698507 -20.0807108421 7.9949074421 # SOLV-1681-TIP3-H1-HT - 5474 1681 18 0.417 1.0203245383 -20.5810556677 8.2206389492 # SOLV-1681-TIP3-H2-HT - 5475 1682 60 -0.834 2.7522984918 -15.4857730337 8.9805313133 # SOLV-1682-TIP3-OH2-OT - 5476 1682 18 0.417 3.7067512848 -15.6143357932 8.9051783761 # SOLV-1682-TIP3-H1-HT - 5477 1682 18 0.417 2.6192965573 -14.6664145988 8.4597372043 # SOLV-1682-TIP3-H2-HT - 5478 1683 60 -0.834 2.5781766442 -23.2652546924 8.8319567240 # SOLV-1683-TIP3-OH2-OT - 5479 1683 18 0.417 2.4287904588 -22.2900021284 8.8172116741 # SOLV-1683-TIP3-H1-HT - 5480 1683 18 0.417 1.7261653659 -23.5708366557 8.5002309536 # SOLV-1683-TIP3-H2-HT - 5481 1684 60 -0.834 4.1277492257 -19.2330237229 12.6209162197 # SOLV-1684-TIP3-OH2-OT - 5482 1684 18 0.417 3.9073149832 -19.6360986112 13.4715101159 # SOLV-1684-TIP3-H1-HT - 5483 1684 18 0.417 3.3785937413 -19.4968316066 12.0722221151 # SOLV-1684-TIP3-H2-HT - 5484 1685 60 -0.834 6.7398170687 -19.8294767982 11.9202906891 # SOLV-1685-TIP3-OH2-OT - 5485 1685 18 0.417 5.7934156646 -19.7988962520 12.1595414631 # SOLV-1685-TIP3-H1-HT - 5486 1685 18 0.417 7.0965588233 -20.5105307040 12.5222416393 # SOLV-1685-TIP3-H2-HT - 5487 1686 60 -0.834 8.0144357088 -21.5463656969 13.7903499712 # SOLV-1686-TIP3-OH2-OT - 5488 1686 18 0.417 7.4909850581 -22.3708142787 13.8509492317 # SOLV-1686-TIP3-H1-HT - 5489 1686 18 0.417 7.9188273128 -21.1608127573 14.6769094520 # SOLV-1686-TIP3-H2-HT - 5490 1687 60 -0.834 3.4335068814 -22.1920631563 13.6132934676 # SOLV-1687-TIP3-OH2-OT - 5491 1687 18 0.417 3.5807733008 -23.0232468656 13.1493877247 # SOLV-1687-TIP3-H1-HT - 5492 1687 18 0.417 2.5092058485 -21.9758280595 13.4219383093 # SOLV-1687-TIP3-H2-HT - 5493 1688 60 -0.834 -3.2215716719 -10.5522161155 -4.0801313874 # SOLV-1688-TIP3-OH2-OT - 5494 1688 18 0.417 -2.3427597635 -10.6233705678 -3.6426789554 # SOLV-1688-TIP3-H1-HT - 5495 1688 18 0.417 -3.3167198951 -11.4427732555 -4.4744009365 # SOLV-1688-TIP3-H2-HT - 5496 1689 60 -0.834 13.2946356593 -6.6266517985 6.4720259638 # SOLV-1689-TIP3-OH2-OT - 5497 1689 18 0.417 13.3913957514 -6.6434661489 7.4389049746 # SOLV-1689-TIP3-H1-HT - 5498 1689 18 0.417 14.2045042720 -6.4587187310 6.1735745192 # SOLV-1689-TIP3-H2-HT - 5499 1690 60 -0.834 12.8314658745 -7.1483899845 9.2840140002 # SOLV-1690-TIP3-OH2-OT - 5500 1690 18 0.417 12.2985388827 -7.8700885930 8.8888720086 # SOLV-1690-TIP3-H1-HT - 5501 1690 18 0.417 13.3182735981 -7.6602559414 9.9568514261 # SOLV-1690-TIP3-H2-HT - 5502 1691 60 -0.834 11.3547754873 -11.3861840195 14.0484867207 # SOLV-1691-TIP3-OH2-OT - 5503 1691 18 0.417 10.4990642113 -11.2693619172 14.5023833253 # SOLV-1691-TIP3-H1-HT - 5504 1691 18 0.417 11.8673288000 -10.6330522596 14.4035307839 # SOLV-1691-TIP3-H2-HT - 5505 1692 60 -0.834 12.5857937096 -13.0115584840 -0.6020109172 # SOLV-1692-TIP3-OH2-OT - 5506 1692 18 0.417 13.3822154152 -12.4285462628 -0.6173776999 # SOLV-1692-TIP3-H1-HT - 5507 1692 18 0.417 12.8387751933 -13.6552042720 0.0963716073 # SOLV-1692-TIP3-H2-HT - 5508 1693 60 -0.834 13.1952056202 -14.9868161422 1.2506408201 # SOLV-1693-TIP3-OH2-OT - 5509 1693 18 0.417 12.3372410417 -15.3548545429 1.5480196915 # SOLV-1693-TIP3-H1-HT - 5510 1693 18 0.417 13.7058699320 -14.9263294645 2.0844291582 # SOLV-1693-TIP3-H2-HT - 5511 1694 60 -0.834 13.0865336471 -12.1236586857 6.3030664781 # SOLV-1694-TIP3-OH2-OT - 5512 1694 18 0.417 13.7140198299 -12.7894546691 5.9514285304 # SOLV-1694-TIP3-H1-HT - 5513 1694 18 0.417 13.3713620461 -11.3107309287 5.8424675865 # SOLV-1694-TIP3-H2-HT - 5514 1695 60 -0.834 11.2162473994 -9.3057133341 8.4394527200 # SOLV-1695-TIP3-OH2-OT - 5515 1695 18 0.417 10.4628583910 -8.9132106181 8.9104846072 # SOLV-1695-TIP3-H1-HT - 5516 1695 18 0.417 10.8316239540 -9.5094632563 7.5590808138 # SOLV-1695-TIP3-H2-HT - 5517 1696 60 -0.834 13.2923346324 -14.9713730169 -2.3960078592 # SOLV-1696-TIP3-OH2-OT - 5518 1696 18 0.417 12.8090839642 -14.6865743404 -3.2033469376 # SOLV-1696-TIP3-H1-HT - 5519 1696 18 0.417 13.0244185471 -14.2616958665 -1.7790891359 # SOLV-1696-TIP3-H2-HT - 5520 1697 60 -0.834 11.6878515525 -17.9141239216 -4.0294788637 # SOLV-1697-TIP3-OH2-OT - 5521 1697 18 0.417 11.5977461239 -17.3629845989 -4.8155612724 # SOLV-1697-TIP3-H1-HT - 5522 1697 18 0.417 11.4208590470 -18.7855356649 -4.3905079949 # SOLV-1697-TIP3-H2-HT - 5523 1698 60 -0.834 10.7187016140 -16.1858551563 1.7812328994 # SOLV-1698-TIP3-OH2-OT - 5524 1698 18 0.417 10.7233471805 -17.1199770181 1.5101154530 # SOLV-1698-TIP3-H1-HT - 5525 1698 18 0.417 10.3393081280 -16.2324015731 2.6854513778 # SOLV-1698-TIP3-H2-HT - 5526 1699 60 -0.834 -4.3256145971 -14.3599054979 5.8330963243 # SOLV-1699-TIP3-OH2-OT - 5527 1699 18 0.417 -4.2154146198 -14.5678978937 4.8800917729 # SOLV-1699-TIP3-H1-HT - 5528 1699 18 0.417 -3.4159858824 -14.5608260831 6.1618307483 # SOLV-1699-TIP3-H2-HT - 5529 1700 60 -0.834 11.8631078944 -14.3705088387 11.6507697423 # SOLV-1700-TIP3-OH2-OT - 5530 1700 18 0.417 12.4510262217 -15.1413545945 11.5169796538 # SOLV-1700-TIP3-H1-HT - 5531 1700 18 0.417 12.2024059459 -13.7326499911 11.0170691113 # SOLV-1700-TIP3-H2-HT - 5532 1701 60 -0.834 13.2901789048 -16.6808530380 11.5456957775 # SOLV-1701-TIP3-OH2-OT - 5533 1701 18 0.417 12.3808631378 -17.0420762841 11.6180721685 # SOLV-1701-TIP3-H1-HT - 5534 1701 18 0.417 13.8016772412 -17.4846846658 11.7767514362 # SOLV-1701-TIP3-H2-HT - 5535 1702 60 -0.834 10.9373864393 -20.3796258886 -5.0165444501 # SOLV-1702-TIP3-OH2-OT - 5536 1702 18 0.417 11.4778689280 -20.8864102517 -4.3773898432 # SOLV-1702-TIP3-H1-HT - 5537 1702 18 0.417 10.1111226726 -20.8883072452 -5.0676631450 # SOLV-1702-TIP3-H2-HT - 5538 1703 60 -0.834 10.6861672947 -18.5787097802 0.0254526359 # SOLV-1703-TIP3-OH2-OT - 5539 1703 18 0.417 11.0341853004 -19.4998360600 0.0524677540 # SOLV-1703-TIP3-H1-HT - 5540 1703 18 0.417 11.4196819848 -18.1403152724 -0.4509182018 # SOLV-1703-TIP3-H2-HT - 5541 1704 60 -0.834 11.0086381714 -18.3753228785 5.5709952099 # SOLV-1704-TIP3-OH2-OT - 5542 1704 18 0.417 11.9726034604 -18.2479154138 5.4164394340 # SOLV-1704-TIP3-H1-HT - 5543 1704 18 0.417 10.9741210927 -18.2141342016 6.5327360858 # SOLV-1704-TIP3-H2-HT - 5544 1705 60 -0.834 11.2524891797 -17.5087451555 8.2873582631 # SOLV-1705-TIP3-OH2-OT - 5545 1705 18 0.417 10.4653179622 -17.1177431569 8.7077922232 # SOLV-1705-TIP3-H1-HT - 5546 1705 18 0.417 11.8076131675 -16.7149246852 8.1202181062 # SOLV-1705-TIP3-H2-HT - 5547 1706 60 -0.834 -4.1597272284 -19.1716815142 12.1362984450 # SOLV-1706-TIP3-OH2-OT - 5548 1706 18 0.417 -3.8333377235 -19.3332819054 11.2200397276 # SOLV-1706-TIP3-H1-HT - 5549 1706 18 0.417 -4.5561015073 -20.0421449953 12.3156086636 # SOLV-1706-TIP3-H2-HT - 5550 1707 60 -0.834 13.8824797729 -23.1899677568 13.7097673757 # SOLV-1707-TIP3-OH2-OT - 5551 1707 18 0.417 13.8267385784 -24.0712511059 13.3270711130 # SOLV-1707-TIP3-H1-HT - 5552 1707 18 0.417 13.5499912133 -22.6282515206 12.9779823536 # SOLV-1707-TIP3-H2-HT - 5553 1708 60 -0.834 11.4120070609 -21.2630362069 0.1081284784 # SOLV-1708-TIP3-OH2-OT - 5554 1708 18 0.417 11.4505641022 -21.7284880731 0.9698737128 # SOLV-1708-TIP3-H1-HT - 5555 1708 18 0.417 10.7177474736 -21.7868380150 -0.3452278865 # SOLV-1708-TIP3-H2-HT - 5556 1709 60 -0.834 -3.3973607727 -20.6301072593 4.8984482701 # SOLV-1709-TIP3-OH2-OT - 5557 1709 18 0.417 -2.9385667647 -21.4960398248 4.9072084104 # SOLV-1709-TIP3-H1-HT - 5558 1709 18 0.417 -2.6496852440 -20.0310541540 5.0660940836 # SOLV-1709-TIP3-H2-HT - 5559 1710 60 -0.834 -5.1803476939 -17.7940458510 5.6452570634 # SOLV-1710-TIP3-OH2-OT - 5560 1710 18 0.417 -4.4846047397 -17.8345774333 4.9589072264 # SOLV-1710-TIP3-H1-HT - 5561 1710 18 0.417 -4.8311070068 -17.1094634551 6.2236881619 # SOLV-1710-TIP3-H2-HT - 5562 1711 60 -0.834 12.8197902682 -21.5739606601 11.7140328502 # SOLV-1711-TIP3-OH2-OT - 5563 1711 18 0.417 12.0325546149 -21.0196035833 11.5284291163 # SOLV-1711-TIP3-H1-HT - 5564 1711 18 0.417 12.7924913647 -22.1449108365 10.9256651933 # SOLV-1711-TIP3-H2-HT - 5565 1712 60 -0.834 12.8477551530 -21.5340978499 -3.3126977422 # SOLV-1712-TIP3-OH2-OT - 5566 1712 18 0.417 13.4633761584 -22.0584518252 -3.8711174214 # SOLV-1712-TIP3-H1-HT - 5567 1712 18 0.417 13.4675838724 -20.9048095857 -2.8875172903 # SOLV-1712-TIP3-H2-HT - 5568 1713 60 -0.834 -4.5948311659 -21.6372498256 -0.2076457075 # SOLV-1713-TIP3-OH2-OT - 5569 1713 18 0.417 -5.5639858709 -21.5784184783 -0.1257769484 # SOLV-1713-TIP3-H1-HT - 5570 1713 18 0.417 -4.4203375005 -20.9027516622 -0.8334032979 # SOLV-1713-TIP3-H2-HT - 5571 1714 60 -0.834 9.9113188766 -6.5234492441 1.7680208061 # SOLV-1714-TIP3-OH2-OT - 5572 1714 18 0.417 10.7475667720 -6.6100279760 1.2638783546 # SOLV-1714-TIP3-H1-HT - 5573 1714 18 0.417 10.1993037067 -6.0483251365 2.5657346072 # SOLV-1714-TIP3-H2-HT - 5574 1715 60 -0.834 -4.1753003314 -22.0322904392 8.5685010389 # SOLV-1715-TIP3-OH2-OT - 5575 1715 18 0.417 -4.7114629076 -22.7617508167 8.9065979582 # SOLV-1715-TIP3-H1-HT - 5576 1715 18 0.417 -4.7149313290 -21.7262471743 7.8153714910 # SOLV-1715-TIP3-H2-HT - 5577 1716 60 -0.834 -2.5438607871 -9.2845250204 12.3586674050 # SOLV-1716-TIP3-OH2-OT - 5578 1716 18 0.417 -3.4363336524 -9.1909054965 11.9704485504 # SOLV-1716-TIP3-H1-HT - 5579 1716 18 0.417 -2.7541580763 -9.6346781160 13.2341748136 # SOLV-1716-TIP3-H2-HT - 5580 1717 60 -0.834 0.5442175158 -8.5347211219 8.7085374035 # SOLV-1717-TIP3-OH2-OT - 5581 1717 18 0.417 0.2065772591 -7.6752250647 8.3699575910 # SOLV-1717-TIP3-H1-HT - 5582 1717 18 0.417 1.3260160174 -8.2555946354 9.1997173417 # SOLV-1717-TIP3-H2-HT - 5583 1718 60 -0.834 4.5711977978 -7.1425350888 11.3812822846 # SOLV-1718-TIP3-OH2-OT - 5584 1718 18 0.417 4.6821851348 -7.4481847649 12.3097703962 # SOLV-1718-TIP3-H1-HT - 5585 1718 18 0.417 5.4604980845 -6.7594443633 11.2172622463 # SOLV-1718-TIP3-H2-HT - 5586 1719 60 -0.834 6.9688112038 -5.8498677070 10.9913016724 # SOLV-1719-TIP3-OH2-OT - 5587 1719 18 0.417 7.6983510863 -6.3983554269 10.6677022170 # SOLV-1719-TIP3-H1-HT - 5588 1719 18 0.417 7.3751915915 -5.4607640960 11.7981652989 # SOLV-1719-TIP3-H2-HT - 5589 1720 60 -0.834 12.0936257017 -23.2704314218 9.5622102594 # SOLV-1720-TIP3-OH2-OT - 5590 1720 18 0.417 11.4494384333 -22.6864498028 9.0921109307 # SOLV-1720-TIP3-H1-HT - 5591 1720 18 0.417 12.1452714533 -24.0007653700 8.9012891659 # SOLV-1720-TIP3-H2-HT - 5592 1721 60 -0.834 -2.5331297428 -5.1338989845 8.9896027570 # SOLV-1721-TIP3-OH2-OT - 5593 1721 18 0.417 -3.3666126214 -4.8235481209 8.6212980807 # SOLV-1721-TIP3-H1-HT - 5594 1721 18 0.417 -2.4693725616 -4.6112063900 9.8133758308 # SOLV-1721-TIP3-H2-HT - 5595 1722 60 -0.834 -0.1726220514 -5.9708545247 8.0260332715 # SOLV-1722-TIP3-OH2-OT - 5596 1722 18 0.417 -1.0411560567 -5.7766239739 8.4500106335 # SOLV-1722-TIP3-H1-HT - 5597 1722 18 0.417 -0.1439265954 -5.2495694327 7.3909988635 # SOLV-1722-TIP3-H2-HT - 5598 1723 60 -0.834 5.5601013458 -5.9291262055 6.8662392343 # SOLV-1723-TIP3-OH2-OT - 5599 1723 18 0.417 5.7458776448 -5.2000671109 6.2728013944 # SOLV-1723-TIP3-H1-HT - 5600 1723 18 0.417 5.3965733676 -5.4557733632 7.7161324172 # SOLV-1723-TIP3-H2-HT - 5601 1724 60 -0.834 7.5320056551 -7.3257718752 8.0643345263 # SOLV-1724-TIP3-OH2-OT - 5602 1724 18 0.417 6.7475588066 -6.9438426656 7.6200508859 # SOLV-1724-TIP3-H1-HT - 5603 1724 18 0.417 8.2023174505 -6.6406867852 7.8862559386 # SOLV-1724-TIP3-H2-HT - 5604 1725 60 -0.834 9.7049241403 -5.6102230771 8.0367496372 # SOLV-1725-TIP3-OH2-OT - 5605 1725 18 0.417 9.8372160245 -4.6639936072 7.8084261407 # SOLV-1725-TIP3-H1-HT - 5606 1725 18 0.417 10.0975131416 -6.0500593909 7.2476730404 # SOLV-1725-TIP3-H2-HT - 5607 1726 60 -0.834 5.3419332221 -21.7421760279 4.3651086171 # SOLV-1726-TIP3-OH2-OT - 5608 1726 18 0.417 4.6053021153 -22.3817768709 4.4649455510 # SOLV-1726-TIP3-H1-HT - 5609 1726 18 0.417 6.0870495701 -22.3253034417 4.1407150952 # SOLV-1726-TIP3-H2-HT - 5610 1727 60 -0.834 10.6183846072 -23.6844449509 4.5901703586 # SOLV-1727-TIP3-OH2-OT - 5611 1727 18 0.417 11.1920627787 -23.3414682101 3.8767389663 # SOLV-1727-TIP3-H1-HT - 5612 1727 18 0.417 9.7462281097 -23.3812534916 4.2944554363 # SOLV-1727-TIP3-H2-HT - 5613 1728 60 -0.834 12.0923579352 -22.7367870647 2.3442251683 # SOLV-1728-TIP3-OH2-OT - 5614 1728 18 0.417 12.6951732712 -23.3480761758 1.8927015879 # SOLV-1728-TIP3-H1-HT - 5615 1728 18 0.417 12.7015039446 -21.9938621788 2.5750684456 # SOLV-1728-TIP3-H2-HT - 5616 1729 60 -0.834 -2.1163391742 -23.1286477039 1.8672277086 # SOLV-1729-TIP3-OH2-OT - 5617 1729 18 0.417 -2.4947116386 -23.3821207668 1.0139038078 # SOLV-1729-TIP3-H1-HT - 5618 1729 18 0.417 -1.3763862591 -23.7778867013 1.9640205689 # SOLV-1729-TIP3-H2-HT - 5619 1730 60 -0.834 -2.8611658006 -23.1159185164 -1.9269684614 # SOLV-1730-TIP3-OH2-OT - 5620 1730 18 0.417 -2.4928752584 -22.4376753785 -2.5273071761 # SOLV-1730-TIP3-H1-HT - 5621 1730 18 0.417 -3.4317146315 -22.5858440341 -1.3379991645 # SOLV-1730-TIP3-H2-HT - 5622 1731 60 -0.834 2.5580636970 -22.9934897811 1.6980689203 # SOLV-1731-TIP3-OH2-OT - 5623 1731 18 0.417 3.4453769225 -22.6906558949 1.4488261454 # SOLV-1731-TIP3-H1-HT - 5624 1731 18 0.417 2.6833894829 -23.1403765486 2.6525631082 # SOLV-1731-TIP3-H2-HT - 5625 1732 60 -0.834 7.8097468215 -23.1928438616 3.8557719388 # SOLV-1732-TIP3-OH2-OT - 5626 1732 18 0.417 7.6813750826 -23.3521493115 2.9034279761 # SOLV-1732-TIP3-H1-HT - 5627 1732 18 0.417 7.4221358307 -24.0055314749 4.2258816834 # SOLV-1732-TIP3-H2-HT - 5628 1733 60 -0.834 9.3802010312 -22.8015932310 -0.8819906479 # SOLV-1733-TIP3-OH2-OT - 5629 1733 18 0.417 8.5427059338 -22.3311156883 -0.6929286928 # SOLV-1733-TIP3-H1-HT - 5630 1733 18 0.417 9.2113968103 -23.6658228478 -0.4471551851 # SOLV-1733-TIP3-H2-HT - 5631 1734 60 -0.834 -1.3514991531 -21.5594548874 -3.7725054977 # SOLV-1734-TIP3-OH2-OT - 5632 1734 18 0.417 -0.9479241356 -22.3124795180 -4.2487676032 # SOLV-1734-TIP3-H1-HT - 5633 1734 18 0.417 -0.6103706755 -21.2800324173 -3.1893089236 # SOLV-1734-TIP3-H2-HT - 5634 1735 60 -0.834 3.2791452072 -21.1792948493 -1.1827912111 # SOLV-1735-TIP3-OH2-OT - 5635 1735 18 0.417 3.3412379049 -21.8841674148 -0.5228358495 # SOLV-1735-TIP3-H1-HT - 5636 1735 18 0.417 3.5881110806 -20.4050044437 -0.6618048424 # SOLV-1735-TIP3-H2-HT - 5637 1736 60 -0.834 12.1264427482 -6.7624491165 0.0603773410 # SOLV-1736-TIP3-OH2-OT - 5638 1736 18 0.417 11.9353470417 -7.6386298563 -0.3497604157 # SOLV-1736-TIP3-H1-HT - 5639 1736 18 0.417 12.0768269035 -6.1808468889 -0.7243009850 # SOLV-1736-TIP3-H2-HT - 5640 1737 60 -0.834 -2.0565694343 -22.6984076537 11.3527234762 # SOLV-1737-TIP3-OH2-OT - 5641 1737 18 0.417 -2.7759248321 -23.3373080052 11.4767535354 # SOLV-1737-TIP3-H1-HT - 5642 1737 18 0.417 -1.4813009308 -22.9429673480 12.1023499366 # SOLV-1737-TIP3-H2-HT - 5643 1738 60 -0.834 -0.3637876736 -23.5432985703 13.4652548178 # SOLV-1738-TIP3-OH2-OT - 5644 1738 18 0.417 0.5571821091 -23.7687957792 13.2869897966 # SOLV-1738-TIP3-H1-HT - 5645 1738 18 0.417 -0.7219482555 -24.4097103411 13.7112858299 # SOLV-1738-TIP3-H2-HT - 5646 1739 60 -0.834 11.1885533458 -7.9861842543 12.1120366366 # SOLV-1739-TIP3-OH2-OT - 5647 1739 18 0.417 10.5595076547 -8.0176750600 11.3581360388 # SOLV-1739-TIP3-H1-HT - 5648 1739 18 0.417 11.1106264072 -7.0437918951 12.3577535796 # SOLV-1739-TIP3-H2-HT - 5649 1740 60 -0.834 17.0197446254 -15.4242740199 6.9162067121 # SOLV-1740-TIP3-OH2-OT - 5650 1740 18 0.417 17.4607799446 -16.2178365634 7.2937282864 # SOLV-1740-TIP3-H1-HT - 5651 1740 18 0.417 17.8053203123 -15.0461017869 6.4771699894 # SOLV-1740-TIP3-H2-HT - 5652 1741 60 -0.834 17.9198998117 -10.5854687788 5.2762965301 # SOLV-1741-TIP3-OH2-OT - 5653 1741 18 0.417 17.6843452018 -11.4628938289 4.9034398078 # SOLV-1741-TIP3-H1-HT - 5654 1741 18 0.417 18.8928724558 -10.6803685082 5.3286778406 # SOLV-1741-TIP3-H2-HT - 5655 1742 60 -0.834 14.6414008096 -17.3496809814 0.5340514579 # SOLV-1742-TIP3-OH2-OT - 5656 1742 18 0.417 14.2758937666 -16.4927697103 0.8197208870 # SOLV-1742-TIP3-H1-HT - 5657 1742 18 0.417 14.0728073056 -17.5278792578 -0.2353356359 # SOLV-1742-TIP3-H2-HT - 5658 1743 60 -0.834 15.0769358149 -15.0713748656 3.3427615434 # SOLV-1743-TIP3-OH2-OT - 5659 1743 18 0.417 15.4264263244 -15.9632296438 3.5652312134 # SOLV-1743-TIP3-H1-HT - 5660 1743 18 0.417 15.8915818891 -14.5669769839 3.2032249981 # SOLV-1743-TIP3-H2-HT - 5661 1744 60 -0.834 22.8695122561 -12.1397743068 5.9562673412 # SOLV-1744-TIP3-OH2-OT - 5662 1744 18 0.417 23.5201877560 -12.8770514704 5.8845669701 # SOLV-1744-TIP3-H1-HT - 5663 1744 18 0.417 23.4054624067 -11.3925882572 5.6484152607 # SOLV-1744-TIP3-H2-HT - 5664 1745 60 -0.834 19.2309176045 -19.9390016264 3.4814771086 # SOLV-1745-TIP3-OH2-OT - 5665 1745 18 0.417 19.3709699713 -19.0108621029 3.2280016479 # SOLV-1745-TIP3-H1-HT - 5666 1745 18 0.417 18.7375643130 -20.2691987768 2.7100311040 # SOLV-1745-TIP3-H2-HT - 5667 1746 60 -0.834 16.1729236917 -17.4481629334 4.2082533654 # SOLV-1746-TIP3-OH2-OT - 5668 1746 18 0.417 17.0079774364 -17.4457919754 4.7012534428 # SOLV-1746-TIP3-H1-HT - 5669 1746 18 0.417 16.4273220059 -17.9114913311 3.3790430370 # SOLV-1746-TIP3-H2-HT - 5670 1747 60 -0.834 20.7116794372 -16.0434423768 3.6114476559 # SOLV-1747-TIP3-OH2-OT - 5671 1747 18 0.417 21.5112217858 -16.5506499385 3.8645365929 # SOLV-1747-TIP3-H1-HT - 5672 1747 18 0.417 20.3020049194 -16.6759778040 2.9820324576 # SOLV-1747-TIP3-H2-HT - 5673 1748 60 -0.834 18.2913436837 -20.6500616851 7.5223890889 # SOLV-1748-TIP3-OH2-OT - 5674 1748 18 0.417 18.4406535156 -19.6854221866 7.3554558151 # SOLV-1748-TIP3-H1-HT - 5675 1748 18 0.417 17.5474252200 -20.5834632580 8.1625735372 # SOLV-1748-TIP3-H2-HT - 5676 1749 60 -0.834 21.0493972714 -13.3236762872 7.7553868442 # SOLV-1749-TIP3-OH2-OT - 5677 1749 18 0.417 20.3906891686 -12.6394179987 7.9903664399 # SOLV-1749-TIP3-H1-HT - 5678 1749 18 0.417 21.6361781137 -12.8261999324 7.1491808561 # SOLV-1749-TIP3-H2-HT - 5679 1750 60 -0.834 19.3626276511 -11.1659432423 8.5403109619 # SOLV-1750-TIP3-OH2-OT - 5680 1750 18 0.417 19.3246702170 -10.2102856639 8.3444965029 # SOLV-1750-TIP3-H1-HT - 5681 1750 18 0.417 18.4255928415 -11.3078797892 8.7912196605 # SOLV-1750-TIP3-H2-HT - 5682 1751 60 -0.834 14.7689048033 -11.3847990651 -0.8378064440 # SOLV-1751-TIP3-OH2-OT - 5683 1751 18 0.417 14.8850637696 -11.1500485081 -1.7773830073 # SOLV-1751-TIP3-H1-HT - 5684 1751 18 0.417 15.4247046804 -10.8137332551 -0.4085931614 # SOLV-1751-TIP3-H2-HT - 5685 1752 60 -0.834 21.7196439222 -23.3108969042 4.2757876392 # SOLV-1752-TIP3-OH2-OT - 5686 1752 18 0.417 22.1299566663 -23.9985950341 4.8081124429 # SOLV-1752-TIP3-H1-HT - 5687 1752 18 0.417 21.0269129688 -22.9577341548 4.8576489652 # SOLV-1752-TIP3-H2-HT - 5688 1753 60 -0.834 19.4229301113 -13.9197523993 2.2338810894 # SOLV-1753-TIP3-OH2-OT - 5689 1753 18 0.417 19.1535079553 -14.3056307153 1.3742009102 # SOLV-1753-TIP3-H1-HT - 5690 1753 18 0.417 19.9066270855 -14.6582202525 2.6617860771 # SOLV-1753-TIP3-H2-HT - 5691 1754 60 -0.834 20.6837584998 -10.4835575974 4.8809344462 # SOLV-1754-TIP3-OH2-OT - 5692 1754 18 0.417 20.8218609831 -10.5440781493 3.9202062222 # SOLV-1754-TIP3-H1-HT - 5693 1754 18 0.417 21.3056444557 -11.1497626767 5.2335927753 # SOLV-1754-TIP3-H2-HT - 5694 1755 60 -0.834 19.3645165642 -14.5767171829 5.7619648681 # SOLV-1755-TIP3-OH2-OT - 5695 1755 18 0.417 19.8714534197 -15.2070509006 5.2101696141 # SOLV-1755-TIP3-H1-HT - 5696 1755 18 0.417 19.9706596459 -14.4461828894 6.5156047595 # SOLV-1755-TIP3-H2-HT - 5697 1756 60 -0.834 20.9196001987 -10.9034577429 10.7463423667 # SOLV-1756-TIP3-OH2-OT - 5698 1756 18 0.417 20.3120078029 -10.2286809526 11.1156491173 # SOLV-1756-TIP3-H1-HT - 5699 1756 18 0.417 20.4167440094 -11.1599504721 9.9405837063 # SOLV-1756-TIP3-H2-HT - 5700 1757 60 -0.834 17.7472139752 -14.7942400792 10.3730665437 # SOLV-1757-TIP3-OH2-OT - 5701 1757 18 0.417 17.6087181472 -13.9109288949 10.7606181555 # SOLV-1757-TIP3-H1-HT - 5702 1757 18 0.417 16.9819246784 -14.8757043318 9.7791286297 # SOLV-1757-TIP3-H2-HT - 5703 1758 60 -0.834 18.9897162781 -8.9867210841 11.3717907696 # SOLV-1758-TIP3-OH2-OT - 5704 1758 18 0.417 18.9749845914 -8.7434494910 10.4213142469 # SOLV-1758-TIP3-H1-HT - 5705 1758 18 0.417 18.0308907823 -9.0880494483 11.5662070005 # SOLV-1758-TIP3-H2-HT - 5706 1759 60 -0.834 18.5467192107 -14.6934006727 -0.3689188651 # SOLV-1759-TIP3-OH2-OT - 5707 1759 18 0.417 18.1647072170 -14.0885382379 -1.0257179869 # SOLV-1759-TIP3-H1-HT - 5708 1759 18 0.417 18.0819752377 -15.5153527597 -0.5681978403 # SOLV-1759-TIP3-H2-HT - 5709 1760 60 -0.834 14.4928906339 -12.4028158748 8.7949126100 # SOLV-1760-TIP3-OH2-OT - 5710 1760 18 0.417 14.0041705940 -12.4232868673 7.9491457825 # SOLV-1760-TIP3-H1-HT - 5711 1760 18 0.417 14.6336471683 -13.3589460518 8.9797629328 # SOLV-1760-TIP3-H2-HT - 5712 1761 60 -0.834 14.4754513378 -9.7423361840 5.3962961354 # SOLV-1761-TIP3-OH2-OT - 5713 1761 18 0.417 15.4121923540 -9.9891734854 5.3794006651 # SOLV-1761-TIP3-H1-HT - 5714 1761 18 0.417 14.4371892667 -9.2021070289 6.1997826653 # SOLV-1761-TIP3-H2-HT - 5715 1762 60 -0.834 22.9710007102 -9.1568157424 10.0890972212 # SOLV-1762-TIP3-OH2-OT - 5716 1762 18 0.417 23.1739541737 -9.0357115461 11.0168684051 # SOLV-1762-TIP3-H1-HT - 5717 1762 18 0.417 22.3733047975 -9.9315012527 10.1270998942 # SOLV-1762-TIP3-H2-HT - 5718 1763 60 -0.834 23.6614484556 -5.2421593017 0.1918353632 # SOLV-1763-TIP3-OH2-OT - 5719 1763 18 0.417 23.6470415916 -5.9818896875 -0.4265846611 # SOLV-1763-TIP3-H1-HT - 5720 1763 18 0.417 24.3710728045 -4.6895742324 -0.1582438536 # SOLV-1763-TIP3-H2-HT - 5721 1764 60 -0.834 17.5823544203 -7.0523763229 1.9227110121 # SOLV-1764-TIP3-OH2-OT - 5722 1764 18 0.417 17.7111555728 -7.4588585934 2.8060077483 # SOLV-1764-TIP3-H1-HT - 5723 1764 18 0.417 17.0878520139 -7.7612880188 1.4510922292 # SOLV-1764-TIP3-H2-HT - 5724 1765 60 -0.834 16.7888250463 -11.0335544683 9.4741780640 # SOLV-1765-TIP3-OH2-OT - 5725 1765 18 0.417 16.9652673656 -11.4199721062 10.3556059226 # SOLV-1765-TIP3-H1-HT - 5726 1765 18 0.417 15.9708090512 -11.5083538167 9.2157743877 # SOLV-1765-TIP3-H2-HT - 5727 1766 60 -0.834 19.3459238958 -22.7512659977 6.0473172734 # SOLV-1766-TIP3-OH2-OT - 5728 1766 18 0.417 18.6157793588 -22.7493310431 5.3921318915 # SOLV-1766-TIP3-H1-HT - 5729 1766 18 0.417 19.0723573851 -21.9439847461 6.5416199087 # SOLV-1766-TIP3-H2-HT - 5730 1767 60 -0.834 23.5234108380 -20.5910760459 -3.2703923334 # SOLV-1767-TIP3-OH2-OT - 5731 1767 18 0.417 22.8996655345 -20.9001701442 -2.5900089682 # SOLV-1767-TIP3-H1-HT - 5732 1767 18 0.417 23.2689441761 -21.1571889829 -4.0229926114 # SOLV-1767-TIP3-H2-HT - 5733 1768 60 -0.834 19.4563469404 -17.6918720481 1.8502664568 # SOLV-1768-TIP3-OH2-OT - 5734 1768 18 0.417 18.4930625266 -17.8349865715 1.7379914108 # SOLV-1768-TIP3-H1-HT - 5735 1768 18 0.417 19.7850950571 -18.0142393825 0.9822394899 # SOLV-1768-TIP3-H2-HT - 5736 1769 60 -0.834 20.4498345188 -20.2834544655 -4.7475661283 # SOLV-1769-TIP3-OH2-OT - 5737 1769 18 0.417 20.1025575076 -20.3859293401 -3.8392207787 # SOLV-1769-TIP3-H1-HT - 5738 1769 18 0.417 19.8864138266 -19.5495821054 -5.0643335915 # SOLV-1769-TIP3-H2-HT - 5739 1770 60 -0.834 13.9214697575 -20.7711594897 2.6749181769 # SOLV-1770-TIP3-OH2-OT - 5740 1770 18 0.417 14.4660973162 -20.6061231984 3.4738224264 # SOLV-1770-TIP3-H1-HT - 5741 1770 18 0.417 14.5554569992 -20.6365827397 1.9640477919 # SOLV-1770-TIP3-H2-HT - 5742 1771 60 -0.834 14.5897033466 -19.7353046555 -2.1131049946 # SOLV-1771-TIP3-OH2-OT - 5743 1771 18 0.417 15.2489652881 -19.3115491595 -2.7127889086 # SOLV-1771-TIP3-H1-HT - 5744 1771 18 0.417 14.0680673693 -18.9444984529 -1.8781981947 # SOLV-1771-TIP3-H2-HT - 5745 1772 60 -0.834 21.8144074493 -20.3198010346 2.7285293438 # SOLV-1772-TIP3-OH2-OT - 5746 1772 18 0.417 20.9093665909 -20.3206317857 3.1078091715 # SOLV-1772-TIP3-H1-HT - 5747 1772 18 0.417 22.3242251317 -20.0096581606 3.4881444029 # SOLV-1772-TIP3-H2-HT - 5748 1773 60 -0.834 16.8485903649 -18.4461882855 1.7080052436 # SOLV-1773-TIP3-OH2-OT - 5749 1773 18 0.417 16.0517593635 -18.1666802520 1.1964136995 # SOLV-1773-TIP3-H1-HT - 5750 1773 18 0.417 17.1230287208 -19.2700685048 1.2540654557 # SOLV-1773-TIP3-H2-HT - 5751 1774 60 -0.834 20.2736688638 -18.5472530682 -0.6179422640 # SOLV-1774-TIP3-OH2-OT - 5752 1774 18 0.417 21.2265149771 -18.3646136903 -0.6354300813 # SOLV-1774-TIP3-H1-HT - 5753 1774 18 0.417 19.9627707832 -18.0886805309 -1.4367743437 # SOLV-1774-TIP3-H2-HT - 5754 1775 60 -0.834 19.4667127985 -17.5872940342 -3.0108614415 # SOLV-1775-TIP3-OH2-OT - 5755 1775 18 0.417 18.8962392907 -17.7540947535 -3.7818632959 # SOLV-1775-TIP3-H1-HT - 5756 1775 18 0.417 20.2030290048 -17.1140591128 -3.4580870462 # SOLV-1775-TIP3-H2-HT - 5757 1776 60 -0.834 17.4418462216 -12.4387945230 11.8637893738 # SOLV-1776-TIP3-OH2-OT - 5758 1776 18 0.417 18.1372830244 -12.5085941742 12.5413020500 # SOLV-1776-TIP3-H1-HT - 5759 1776 18 0.417 16.6332108278 -12.5232622461 12.4077036121 # SOLV-1776-TIP3-H2-HT - 5760 1777 60 -0.834 22.9281096561 -17.7430803723 4.2127123366 # SOLV-1777-TIP3-OH2-OT - 5761 1777 18 0.417 23.8645027652 -17.8721207283 4.0158487455 # SOLV-1777-TIP3-H1-HT - 5762 1777 18 0.417 22.8630459741 -18.0542217390 5.1328841390 # SOLV-1777-TIP3-H2-HT - 5763 1778 60 -0.834 18.0643879391 -20.8456432827 1.1028114952 # SOLV-1778-TIP3-OH2-OT - 5764 1778 18 0.417 17.5059453169 -21.6035456082 1.3739975569 # SOLV-1778-TIP3-H1-HT - 5765 1778 18 0.417 18.7904658988 -21.2878425639 0.6429945526 # SOLV-1778-TIP3-H2-HT - 5766 1779 60 -0.834 21.8330230338 -18.8516809368 6.9694603456 # SOLV-1779-TIP3-OH2-OT - 5767 1779 18 0.417 20.9603054393 -18.3963032862 7.0019905407 # SOLV-1779-TIP3-H1-HT - 5768 1779 18 0.417 22.2807593428 -18.4783941427 7.7530195311 # SOLV-1779-TIP3-H2-HT - 5769 1780 60 -0.834 22.4328280486 -12.1921917016 -1.2182147191 # SOLV-1780-TIP3-OH2-OT - 5770 1780 18 0.417 22.0235788605 -13.0131512050 -1.5647887140 # SOLV-1780-TIP3-H1-HT - 5771 1780 18 0.417 22.1462690751 -12.2383452268 -0.2786604706 # SOLV-1780-TIP3-H2-HT - 5772 1781 60 -0.834 17.7028475261 -13.0832484613 4.1796758001 # SOLV-1781-TIP3-OH2-OT - 5773 1781 18 0.417 18.2401497635 -13.2463199901 3.3762606856 # SOLV-1781-TIP3-H1-HT - 5774 1781 18 0.417 18.2350029450 -13.5949357236 4.8290345052 # SOLV-1781-TIP3-H2-HT - 5775 1782 60 -0.834 14.7974919140 -14.9051942491 9.8875785468 # SOLV-1782-TIP3-OH2-OT - 5776 1782 18 0.417 14.7217670570 -15.3464792612 10.7546847862 # SOLV-1782-TIP3-H1-HT - 5777 1782 18 0.417 14.2096831441 -15.4608871728 9.3474951244 # SOLV-1782-TIP3-H2-HT - 5778 1783 60 -0.834 21.6100606804 -15.3614527527 11.8590654556 # SOLV-1783-TIP3-OH2-OT - 5779 1783 18 0.417 20.8887512223 -15.7040303336 11.2721053358 # SOLV-1783-TIP3-H1-HT - 5780 1783 18 0.417 22.3572159994 -15.5423868307 11.2780485043 # SOLV-1783-TIP3-H2-HT - 5781 1784 60 -0.834 20.2034279737 -9.8174721092 2.0177104247 # SOLV-1784-TIP3-OH2-OT - 5782 1784 18 0.417 20.3923958860 -8.9193446978 1.6850524415 # SOLV-1784-TIP3-H1-HT - 5783 1784 18 0.417 19.2797807582 -9.9260613895 1.7588871190 # SOLV-1784-TIP3-H2-HT - 5784 1785 60 -0.834 15.8758185320 -15.3723727914 -3.5481098325 # SOLV-1785-TIP3-OH2-OT - 5785 1785 18 0.417 16.6266991462 -14.7386097011 -3.4645673221 # SOLV-1785-TIP3-H1-HT - 5786 1785 18 0.417 15.1667350989 -14.9557163459 -3.0205918247 # SOLV-1785-TIP3-H2-HT - 5787 1786 60 -0.834 21.3973883524 -12.1962867695 1.2921302096 # SOLV-1786-TIP3-OH2-OT - 5788 1786 18 0.417 21.0758220982 -11.3124419498 1.5516695058 # SOLV-1786-TIP3-H1-HT - 5789 1786 18 0.417 20.7285308769 -12.7761065807 1.7061801951 # SOLV-1786-TIP3-H2-HT - 5790 1787 60 -0.834 21.9177556566 -8.1201606961 7.8079647363 # SOLV-1787-TIP3-OH2-OT - 5791 1787 18 0.417 22.5894671448 -7.4904035421 7.4555416656 # SOLV-1787-TIP3-H1-HT - 5792 1787 18 0.417 22.3988840086 -8.4829275822 8.5815254723 # SOLV-1787-TIP3-H2-HT - 5793 1788 60 -0.834 20.1314075687 -7.0519087363 0.9809621125 # SOLV-1788-TIP3-OH2-OT - 5794 1788 18 0.417 19.1919027839 -6.9551856245 1.2423120218 # SOLV-1788-TIP3-H1-HT - 5795 1788 18 0.417 20.4937408433 -6.2070418478 1.3287331980 # SOLV-1788-TIP3-H2-HT - 5796 1789 60 -0.834 16.2114668866 -20.5472003148 9.3165250812 # SOLV-1789-TIP3-OH2-OT - 5797 1789 18 0.417 15.4023842384 -20.0567495603 9.1258643788 # SOLV-1789-TIP3-H1-HT - 5798 1789 18 0.417 15.8671644901 -21.4627226343 9.2872583315 # SOLV-1789-TIP3-H2-HT - 5799 1790 60 -0.834 15.9860144709 -8.5661023155 7.6484526058 # SOLV-1790-TIP3-OH2-OT - 5800 1790 18 0.417 16.3228531505 -9.4231138992 7.9653756930 # SOLV-1790-TIP3-H1-HT - 5801 1790 18 0.417 16.2798642428 -7.9818229058 8.3584600135 # SOLV-1790-TIP3-H2-HT - 5802 1791 60 -0.834 21.7766380016 -10.0775087149 -4.9778389626 # SOLV-1791-TIP3-OH2-OT - 5803 1791 18 0.417 21.9476348911 -10.9754072595 -5.3170326502 # SOLV-1791-TIP3-H1-HT - 5804 1791 18 0.417 21.2722788912 -10.2820244769 -4.1590657837 # SOLV-1791-TIP3-H2-HT - 5805 1792 60 -0.834 20.6348498604 -10.3301696997 -2.5197530721 # SOLV-1792-TIP3-OH2-OT - 5806 1792 18 0.417 21.1663675420 -10.9747377385 -2.0098285525 # SOLV-1792-TIP3-H1-HT - 5807 1792 18 0.417 20.7948045812 -9.4942897971 -2.0355622988 # SOLV-1792-TIP3-H2-HT - 5808 1793 60 -0.834 23.7391780150 -8.0092799983 -1.9695447043 # SOLV-1793-TIP3-OH2-OT - 5809 1793 18 0.417 22.8064754464 -8.1704088705 -1.7263551397 # SOLV-1793-TIP3-H1-HT - 5810 1793 18 0.417 23.7344369623 -8.2249682866 -2.9223294068 # SOLV-1793-TIP3-H2-HT - 5811 1794 60 -0.834 22.9709617076 -19.0582851166 0.5479603138 # SOLV-1794-TIP3-OH2-OT - 5812 1794 18 0.417 23.8040173418 -19.3437681622 0.9881417355 # SOLV-1794-TIP3-H1-HT - 5813 1794 18 0.417 22.3571543712 -19.2928172792 1.2735296219 # SOLV-1794-TIP3-H2-HT - 5814 1795 60 -0.834 23.0212715824 -18.0453801448 9.2987981702 # SOLV-1795-TIP3-OH2-OT - 5815 1795 18 0.417 22.9207749730 -18.0535230531 10.2576154657 # SOLV-1795-TIP3-H1-HT - 5816 1795 18 0.417 23.9046339407 -18.4267452467 9.2105702270 # SOLV-1795-TIP3-H2-HT - 5817 1796 60 -0.834 21.0751139762 -7.7896649506 -1.4900516957 # SOLV-1796-TIP3-OH2-OT - 5818 1796 18 0.417 21.1250599728 -6.9148552090 -1.9285028353 # SOLV-1796-TIP3-H1-HT - 5819 1796 18 0.417 20.7177120381 -7.5388613420 -0.6094040695 # SOLV-1796-TIP3-H2-HT - 5820 1797 60 -0.834 19.5526583837 -20.8219834388 -2.1921277681 # SOLV-1797-TIP3-OH2-OT - 5821 1797 18 0.417 19.5074075091 -20.0310027264 -1.6222999353 # SOLV-1797-TIP3-H1-HT - 5822 1797 18 0.417 20.3612041559 -21.2473771279 -1.8530420014 # SOLV-1797-TIP3-H2-HT - 5823 1798 60 -0.834 17.9134848165 -10.5020036416 -3.3750512342 # SOLV-1798-TIP3-OH2-OT - 5824 1798 18 0.417 18.8057212147 -10.2802838330 -3.0519412081 # SOLV-1798-TIP3-H1-HT - 5825 1798 18 0.417 18.0514364546 -11.4637884723 -3.5412281106 # SOLV-1798-TIP3-H2-HT - 5826 1799 60 -0.834 15.8589740948 -18.0701930406 -3.8249813298 # SOLV-1799-TIP3-OH2-OT - 5827 1799 18 0.417 16.0239732808 -17.1310233581 -3.5895234001 # SOLV-1799-TIP3-H1-HT - 5828 1799 18 0.417 15.4173050658 -17.9687746574 -4.6718832949 # SOLV-1799-TIP3-H2-HT - 5829 1800 60 -0.834 16.9554631819 -22.9957605411 4.6469853729 # SOLV-1800-TIP3-OH2-OT - 5830 1800 18 0.417 16.8154378736 -22.9757634998 3.6759911459 # SOLV-1800-TIP3-H1-HT - 5831 1800 18 0.417 16.7849563044 -23.9226797315 4.8607280503 # SOLV-1800-TIP3-H2-HT - 5832 1801 60 -0.834 16.0308196795 -8.9273986956 0.6670783463 # SOLV-1801-TIP3-OH2-OT - 5833 1801 18 0.417 15.2407313878 -8.9750713338 1.2147460573 # SOLV-1801-TIP3-H1-HT - 5834 1801 18 0.417 15.7507490442 -8.3376104860 -0.0745211841 # SOLV-1801-TIP3-H2-HT - 5835 1802 60 -0.834 15.3145981118 -6.1667225407 12.4019035424 # SOLV-1802-TIP3-OH2-OT - 5836 1802 18 0.417 15.9915351644 -6.4466423292 13.0607570036 # SOLV-1802-TIP3-H1-HT - 5837 1802 18 0.417 14.9882022749 -7.0306004650 12.1014199973 # SOLV-1802-TIP3-H2-HT - 5838 1803 60 -0.834 19.5351722548 -7.7856866148 13.7644740957 # SOLV-1803-TIP3-OH2-OT - 5839 1803 18 0.417 20.3308877014 -8.2521212164 14.0527351388 # SOLV-1803-TIP3-H1-HT - 5840 1803 18 0.417 19.3878387287 -8.2057116023 12.8890507910 # SOLV-1803-TIP3-H2-HT - 5841 1804 60 -0.834 23.9176231673 -8.4219307126 -4.7868323239 # SOLV-1804-TIP3-OH2-OT - 5842 1804 18 0.417 23.1089410556 -8.9722092375 -4.8882998963 # SOLV-1804-TIP3-H1-HT - 5843 1804 18 0.417 24.5998316967 -9.1228742434 -4.6855580891 # SOLV-1804-TIP3-H2-HT - 5844 1805 60 -0.834 15.0274329641 -12.5909441574 13.2235885601 # SOLV-1805-TIP3-OH2-OT - 5845 1805 18 0.417 15.0860148480 -13.5569451317 13.0502057291 # SOLV-1805-TIP3-H1-HT - 5846 1805 18 0.417 14.3280205294 -12.3235175109 12.5880595650 # SOLV-1805-TIP3-H2-HT - 5847 1806 60 -0.834 21.7629805484 -12.6340761819 12.6312947035 # SOLV-1806-TIP3-OH2-OT - 5848 1806 18 0.417 21.5034682997 -12.0986706989 11.8436395910 # SOLV-1806-TIP3-H1-HT - 5849 1806 18 0.417 21.7132662067 -13.5436526945 12.2698385349 # SOLV-1806-TIP3-H2-HT - 5850 1807 60 -0.834 15.9187421251 -15.1712023981 12.7354724565 # SOLV-1807-TIP3-OH2-OT - 5851 1807 18 0.417 16.7138530802 -15.4706315288 12.2761965500 # SOLV-1807-TIP3-H1-HT - 5852 1807 18 0.417 16.1205601008 -15.3218091863 13.6806292013 # SOLV-1807-TIP3-H2-HT - 5853 1808 60 -0.834 20.9551047126 -14.4796509808 -1.9924312699 # SOLV-1808-TIP3-OH2-OT - 5854 1808 18 0.417 20.3088891423 -14.6567131161 -1.2908449964 # SOLV-1808-TIP3-H1-HT - 5855 1808 18 0.417 20.3605748781 -14.4200390511 -2.7625717284 # SOLV-1808-TIP3-H2-HT - 5856 1809 60 -0.834 19.9072783446 -16.3837804811 10.0377569241 # SOLV-1809-TIP3-OH2-OT - 5857 1809 18 0.417 19.1895319962 -15.7147540446 10.1253918096 # SOLV-1809-TIP3-H1-HT - 5858 1809 18 0.417 19.5981796656 -16.8088121574 9.2008264969 # SOLV-1809-TIP3-H2-HT - 5859 1810 60 -0.834 21.5770945898 -16.4619284587 -4.3330323507 # SOLV-1810-TIP3-OH2-OT - 5860 1810 18 0.417 21.5507931631 -16.0157077907 -5.2028918236 # SOLV-1810-TIP3-H1-HT - 5861 1810 18 0.417 22.2083476878 -15.9265229751 -3.8494137382 # SOLV-1810-TIP3-H2-HT - 5862 1811 60 -0.834 20.3823341477 -18.9023508007 11.0008122101 # SOLV-1811-TIP3-OH2-OT - 5863 1811 18 0.417 20.4465606806 -19.5402957612 10.2611241047 # SOLV-1811-TIP3-H1-HT - 5864 1811 18 0.417 20.2271192326 -18.0639883941 10.5115528810 # SOLV-1811-TIP3-H2-HT - 5865 1812 60 -0.834 20.7502481301 -20.6772776328 8.7920259097 # SOLV-1812-TIP3-OH2-OT - 5866 1812 18 0.417 21.2088743838 -20.1303456442 8.1195083496 # SOLV-1812-TIP3-H1-HT - 5867 1812 18 0.417 19.8430641315 -20.6659922750 8.4184139964 # SOLV-1812-TIP3-H2-HT - 5868 1813 60 -0.834 22.8931052127 -15.0855568484 8.9921131511 # SOLV-1813-TIP3-OH2-OT - 5869 1813 18 0.417 22.5789036941 -15.9654898709 8.7425915034 # SOLV-1813-TIP3-H1-HT - 5870 1813 18 0.417 22.2312681996 -14.5030494806 8.5523396860 # SOLV-1813-TIP3-H2-HT - 5871 1814 60 -0.834 18.7711748915 -18.3998396451 13.2094520210 # SOLV-1814-TIP3-OH2-OT - 5872 1814 18 0.417 17.9653187193 -18.9022939823 12.9636334844 # SOLV-1814-TIP3-H1-HT - 5873 1814 18 0.417 19.2579937582 -18.4220995032 12.3579945654 # SOLV-1814-TIP3-H2-HT - 5874 1815 60 -0.834 21.3510546531 -23.3508208121 8.7171048815 # SOLV-1815-TIP3-OH2-OT - 5875 1815 18 0.417 21.2278942437 -22.3989500516 8.9298107518 # SOLV-1815-TIP3-H1-HT - 5876 1815 18 0.417 20.6288822790 -23.4610755635 8.0808901558 # SOLV-1815-TIP3-H2-HT - 5877 1816 60 -0.834 22.5401329233 -18.8666680730 12.6330934316 # SOLV-1816-TIP3-OH2-OT - 5878 1816 18 0.417 22.1810230520 -19.3510405596 13.3941429052 # SOLV-1816-TIP3-H1-HT - 5879 1816 18 0.417 21.7574838645 -18.8923814787 12.0391207491 # SOLV-1816-TIP3-H2-HT - 5880 1817 60 -0.834 16.7518714752 -20.1938917089 12.6800736113 # SOLV-1817-TIP3-OH2-OT - 5881 1817 18 0.417 16.8343311066 -20.8977856516 12.0053660736 # SOLV-1817-TIP3-H1-HT - 5882 1817 18 0.417 16.8345379095 -20.7096157994 13.5096692242 # SOLV-1817-TIP3-H2-HT - 5883 1818 60 -0.834 22.2368921488 -22.2775220279 13.5355301547 # SOLV-1818-TIP3-OH2-OT - 5884 1818 18 0.417 22.0582449637 -22.5201111646 12.6243492766 # SOLV-1818-TIP3-H1-HT - 5885 1818 18 0.417 21.5366843185 -21.6110417865 13.7135439813 # SOLV-1818-TIP3-H2-HT - 5886 1819 60 -0.834 21.8746542357 -5.4037473037 -2.8401148181 # SOLV-1819-TIP3-OH2-OT - 5887 1819 18 0.417 22.6925832250 -5.8023717620 -3.1545346822 # SOLV-1819-TIP3-H1-HT - 5888 1819 18 0.417 21.7920391151 -4.6514191020 -3.4573850837 # SOLV-1819-TIP3-H2-HT - 5889 1820 60 -0.834 15.2234030585 -10.7768376853 -3.5855915782 # SOLV-1820-TIP3-OH2-OT - 5890 1820 18 0.417 16.1875340199 -10.6155423948 -3.4507912852 # SOLV-1820-TIP3-H1-HT - 5891 1820 18 0.417 15.2480979273 -11.5000552188 -4.2480575252 # SOLV-1820-TIP3-H2-HT - 5892 1821 60 -0.834 14.0690898552 -5.5706471264 1.5906484847 # SOLV-1821-TIP3-OH2-OT - 5893 1821 18 0.417 13.4536461047 -5.9679294009 0.9385658270 # SOLV-1821-TIP3-H1-HT - 5894 1821 18 0.417 14.2359388089 -6.3520371751 2.1633306626 # SOLV-1821-TIP3-H2-HT - 5895 1822 60 -0.834 14.5150959477 -7.6553958022 3.3203607934 # SOLV-1822-TIP3-OH2-OT - 5896 1822 18 0.417 14.1445947734 -8.4061221382 3.8127316737 # SOLV-1822-TIP3-H1-HT - 5897 1822 18 0.417 15.0346577402 -7.2291731560 4.0243242500 # SOLV-1822-TIP3-H2-HT - 5898 1823 60 -0.834 14.6835851510 -14.3505040607 5.9705927849 # SOLV-1823-TIP3-OH2-OT - 5899 1823 18 0.417 14.7662092179 -14.5812451436 5.0221757237 # SOLV-1823-TIP3-H1-HT - 5900 1823 18 0.417 15.5562460262 -14.6687599858 6.3104851294 # SOLV-1823-TIP3-H2-HT - 5901 1824 60 -0.834 14.2974624601 -19.1767820375 11.9408831754 # SOLV-1824-TIP3-OH2-OT - 5902 1824 18 0.417 15.2207287597 -19.4459702672 12.1296973644 # SOLV-1824-TIP3-H1-HT - 5903 1824 18 0.417 13.8458092873 -20.0405040903 12.0142193049 # SOLV-1824-TIP3-H2-HT - 5904 1825 60 -0.834 15.5340416701 -20.6273008587 4.9090958399 # SOLV-1825-TIP3-OH2-OT - 5905 1825 18 0.417 16.0187936663 -21.4792649705 4.9272443389 # SOLV-1825-TIP3-H1-HT - 5906 1825 18 0.417 16.1730172765 -20.0451836994 5.3346856946 # SOLV-1825-TIP3-H2-HT - 5907 1826 60 -0.834 13.7105491722 -17.8327281958 5.5801453815 # SOLV-1826-TIP3-OH2-OT - 5908 1826 18 0.417 14.4943799297 -17.8276228840 4.9952362038 # SOLV-1826-TIP3-H1-HT - 5909 1826 18 0.417 14.0144188616 -17.2701452000 6.3009667131 # SOLV-1826-TIP3-H2-HT - 5910 1827 60 -0.834 14.2261729348 -21.7604450338 -0.3366303962 # SOLV-1827-TIP3-OH2-OT - 5911 1827 18 0.417 13.2777070449 -21.6142279371 -0.1615955320 # SOLV-1827-TIP3-H1-HT - 5912 1827 18 0.417 14.4273831039 -20.9681384119 -0.8788091661 # SOLV-1827-TIP3-H2-HT - 5913 1828 60 -0.834 14.4887799234 -22.4621661661 8.4648721450 # SOLV-1828-TIP3-OH2-OT - 5914 1828 18 0.417 13.6472569056 -22.7320184723 8.8609429627 # SOLV-1828-TIP3-H1-HT - 5915 1828 18 0.417 14.1804152578 -21.9373125655 7.7052505214 # SOLV-1828-TIP3-H2-HT - 5916 1829 60 -0.834 16.3532069393 -9.1762363157 12.2450260968 # SOLV-1829-TIP3-OH2-OT - 5917 1829 18 0.417 15.4526793410 -9.1417671435 11.8715577513 # SOLV-1829-TIP3-H1-HT - 5918 1829 18 0.417 16.2110732572 -9.6868379640 13.0509976057 # SOLV-1829-TIP3-H2-HT - 5919 1830 60 -0.834 19.3493865150 -8.3528263686 8.6913973074 # SOLV-1830-TIP3-OH2-OT - 5920 1830 18 0.417 19.1545228017 -7.4234269006 8.4533658226 # SOLV-1830-TIP3-H1-HT - 5921 1830 18 0.417 20.2751676731 -8.3817927683 8.3640332677 # SOLV-1830-TIP3-H2-HT - 5922 1831 60 -0.834 16.5675157591 -5.3815804058 8.6638634735 # SOLV-1831-TIP3-OH2-OT - 5923 1831 18 0.417 15.8002861960 -4.8911509982 8.2949219704 # SOLV-1831-TIP3-H1-HT - 5924 1831 18 0.417 16.5493909006 -5.0684987865 9.5738321423 # SOLV-1831-TIP3-H2-HT - 5925 1832 60 -0.834 19.1976084383 -5.6961767123 7.9527322233 # SOLV-1832-TIP3-OH2-OT - 5926 1832 18 0.417 18.2451423413 -5.5567921415 8.1505551077 # SOLV-1832-TIP3-H1-HT - 5927 1832 18 0.417 19.2741508842 -5.2202988153 7.0996567164 # SOLV-1832-TIP3-H2-HT - 5928 1833 60 -0.834 23.4887198191 -6.2013952120 6.6977100462 # SOLV-1833-TIP3-OH2-OT - 5929 1833 18 0.417 23.0952992456 -5.7659150596 5.9210063690 # SOLV-1833-TIP3-H1-HT - 5930 1833 18 0.417 23.9260327136 -5.4560791137 7.1471035598 # SOLV-1833-TIP3-H2-HT - 5931 1834 60 -0.834 16.0325128862 -6.7602149062 5.5287811424 # SOLV-1834-TIP3-OH2-OT - 5932 1834 18 0.417 16.0308665144 -7.3190789971 6.3354243249 # SOLV-1834-TIP3-H1-HT - 5933 1834 18 0.417 16.8457782643 -7.1234491048 5.1060457396 # SOLV-1834-TIP3-H2-HT - 5934 1835 60 -0.834 18.1613558130 -8.0159622680 4.4572702013 # SOLV-1835-TIP3-OH2-OT - 5935 1835 18 0.417 18.0283582912 -8.9582002333 4.7183140550 # SOLV-1835-TIP3-H1-HT - 5936 1835 18 0.417 19.0827204221 -7.8792960077 4.7677328363 # SOLV-1835-TIP3-H2-HT - 5937 1836 60 -0.834 20.7725510652 -7.7873218534 5.3601636922 # SOLV-1836-TIP3-OH2-OT - 5938 1836 18 0.417 20.8587412091 -8.7259041990 5.0921963011 # SOLV-1836-TIP3-H1-HT - 5939 1836 18 0.417 21.1741466129 -7.8516671863 6.2540609948 # SOLV-1836-TIP3-H2-HT - 5940 1837 60 -0.834 16.7221103946 -23.1129258953 1.8970455131 # SOLV-1837-TIP3-OH2-OT - 5941 1837 18 0.417 16.2545484085 -23.4059788785 1.1062255253 # SOLV-1837-TIP3-H1-HT - 5942 1837 18 0.417 17.5169948818 -23.7007821840 1.9262317449 # SOLV-1837-TIP3-H2-HT - 5943 1838 60 -0.834 16.0887058800 -23.1950940106 -1.9054029648 # SOLV-1838-TIP3-OH2-OT - 5944 1838 18 0.417 16.4041120650 -22.5030051287 -2.5238234389 # SOLV-1838-TIP3-H1-HT - 5945 1838 18 0.417 15.4412678425 -22.6965822832 -1.3665287427 # SOLV-1838-TIP3-H2-HT - 5946 1839 60 -0.834 21.5664369467 -22.8126636421 1.3336855063 # SOLV-1839-TIP3-OH2-OT - 5947 1839 18 0.417 21.9456138162 -22.1722988485 1.9603213720 # SOLV-1839-TIP3-H1-HT - 5948 1839 18 0.417 21.1695711935 -23.4323370606 1.9605293369 # SOLV-1839-TIP3-H2-HT - 5949 1840 60 -0.834 15.4265902943 -7.2382021559 -1.4231022248 # SOLV-1840-TIP3-OH2-OT - 5950 1840 18 0.417 14.6714122207 -7.3081925363 -2.0333177320 # SOLV-1840-TIP3-H1-HT - 5951 1840 18 0.417 15.6193072537 -6.2810187561 -1.5267204081 # SOLV-1840-TIP3-H2-HT - 5952 1841 60 -0.834 17.4205725082 -21.5883055260 -3.7948842446 # SOLV-1841-TIP3-OH2-OT - 5953 1841 18 0.417 17.8734745792 -22.2917811855 -4.2994628871 # SOLV-1841-TIP3-H1-HT - 5954 1841 18 0.417 18.1478915067 -21.2632597145 -3.2211358722 # SOLV-1841-TIP3-H2-HT - 5955 1842 60 -0.834 22.1281819937 -21.3850108208 -0.8750398145 # SOLV-1842-TIP3-OH2-OT - 5956 1842 18 0.417 21.8788078343 -21.9844187567 -0.1247697254 # SOLV-1842-TIP3-H1-HT - 5957 1842 18 0.417 22.2596059458 -20.5411117178 -0.4035781642 # SOLV-1842-TIP3-H2-HT - 5958 1843 60 -0.834 16.7071338290 -22.9296099610 11.5665896828 # SOLV-1843-TIP3-OH2-OT - 5959 1843 18 0.417 16.1364191904 -23.6928372084 11.7729269191 # SOLV-1843-TIP3-H1-HT - 5960 1843 18 0.417 17.4079590037 -23.0846088139 12.2269792516 # SOLV-1843-TIP3-H2-HT - 5961 1844 60 -0.834 18.5852728237 -23.5842188254 13.5045189318 # SOLV-1844-TIP3-OH2-OT - 5962 1844 18 0.417 19.5493610294 -23.5661871694 13.5062459407 # SOLV-1844-TIP3-H1-HT - 5963 1844 18 0.417 18.3995700107 -24.5190442984 13.6683743110 # SOLV-1844-TIP3-H2-HT - 5964 1845 60 -0.834 17.1783473898 -6.6706842588 -4.4129250667 # SOLV-1845-TIP3-OH2-OT - 5965 1845 18 0.417 16.9368403602 -6.9573132674 -3.5203022494 # SOLV-1845-TIP3-H1-HT - 5966 1845 18 0.417 18.0083161556 -7.1816854215 -4.5603700040 # SOLV-1845-TIP3-H2-HT - 5967 1846 60 -0.834 -12.2092847015 4.8637947960 2.2389349767 # SOLV-1846-TIP3-OH2-OT - 5968 1846 18 0.417 -12.2903074625 5.7320235669 1.7853299954 # SOLV-1846-TIP3-H1-HT - 5969 1846 18 0.417 -12.5096039215 4.2624261538 1.5549358959 # SOLV-1846-TIP3-H2-HT - 5970 1847 60 -0.834 -13.0007058758 4.1451804639 5.5652972465 # SOLV-1847-TIP3-OH2-OT - 5971 1847 18 0.417 -13.2157880522 3.4165912729 6.1674785153 # SOLV-1847-TIP3-H1-HT - 5972 1847 18 0.417 -13.1454754438 3.7631061472 4.6886476220 # SOLV-1847-TIP3-H2-HT - 5973 1848 60 -0.834 -20.8949798154 3.5895886345 6.9398418421 # SOLV-1848-TIP3-OH2-OT - 5974 1848 18 0.417 -20.8200209241 2.7622354729 7.4476777955 # SOLV-1848-TIP3-H1-HT - 5975 1848 18 0.417 -19.9714203927 3.8747205364 6.8869135207 # SOLV-1848-TIP3-H2-HT - 5976 1849 60 -0.834 -9.2212356257 7.1106681056 3.8494683742 # SOLV-1849-TIP3-OH2-OT - 5977 1849 18 0.417 -10.0820741681 6.7927424590 4.1323415604 # SOLV-1849-TIP3-H1-HT - 5978 1849 18 0.417 -8.9809090025 7.7451266232 4.5502474242 # SOLV-1849-TIP3-H2-HT - 5979 1850 60 -0.834 -19.6500058906 8.2172935634 5.2958333622 # SOLV-1850-TIP3-OH2-OT - 5980 1850 18 0.417 -19.8758137722 7.3028023681 5.0221201973 # SOLV-1850-TIP3-H1-HT - 5981 1850 18 0.417 -18.6781563877 8.1415912788 5.3724519710 # SOLV-1850-TIP3-H2-HT - 5982 1851 60 -0.834 -22.9823592781 1.8883179039 0.9780174923 # SOLV-1851-TIP3-OH2-OT - 5983 1851 18 0.417 -23.3021249415 2.6613562940 1.4692959129 # SOLV-1851-TIP3-H1-HT - 5984 1851 18 0.417 -23.7710652565 1.5835343929 0.5119931029 # SOLV-1851-TIP3-H2-HT - 5985 1852 60 -0.834 -22.5216372622 3.7386293920 3.2762604924 # SOLV-1852-TIP3-OH2-OT - 5986 1852 18 0.417 -22.1547611547 2.8558742979 3.4907350116 # SOLV-1852-TIP3-H1-HT - 5987 1852 18 0.417 -21.7567396238 4.2117516077 2.9296296013 # SOLV-1852-TIP3-H2-HT - 5988 1853 60 -0.834 -12.0026691830 12.1379838736 4.2471567557 # SOLV-1853-TIP3-OH2-OT - 5989 1853 18 0.417 -11.6314059968 11.5212921000 3.5826624997 # SOLV-1853-TIP3-H1-HT - 5990 1853 18 0.417 -12.5044204226 11.5407142772 4.8108877674 # SOLV-1853-TIP3-H2-HT - 5991 1854 60 -0.834 -14.7995395124 6.5344809672 5.9588011318 # SOLV-1854-TIP3-OH2-OT - 5992 1854 18 0.417 -14.3132207911 5.8922570078 5.4166037714 # SOLV-1854-TIP3-H1-HT - 5993 1854 18 0.417 -14.0719413599 6.7965121599 6.5626638171 # SOLV-1854-TIP3-H2-HT - 5994 1855 60 -0.834 -11.6288605855 0.9374678967 5.8884532835 # SOLV-1855-TIP3-OH2-OT - 5995 1855 18 0.417 -11.4582539688 -0.0152019087 6.0309183302 # SOLV-1855-TIP3-H1-HT - 5996 1855 18 0.417 -11.4992878171 1.0106947857 4.9369602419 # SOLV-1855-TIP3-H2-HT - 5997 1856 60 -0.834 -18.1646022342 -1.0589186117 3.3261386058 # SOLV-1856-TIP3-OH2-OT - 5998 1856 18 0.417 -18.0381982661 -0.2299415145 2.8189761608 # SOLV-1856-TIP3-H1-HT - 5999 1856 18 0.417 -18.6868444807 -1.5814331572 2.6743758675 # SOLV-1856-TIP3-H2-HT - 6000 1857 60 -0.834 -21.7292735609 1.2019822504 3.9806314793 # SOLV-1857-TIP3-OH2-OT - 6001 1857 18 0.417 -21.0453726195 0.6661290792 4.4263416521 # SOLV-1857-TIP3-H1-HT - 6002 1857 18 0.417 -21.6352122951 0.8670212864 3.0667717353 # SOLV-1857-TIP3-H2-HT - 6003 1858 60 -0.834 -16.8031485866 2.7638179250 3.6866660372 # SOLV-1858-TIP3-OH2-OT - 6004 1858 18 0.417 -15.9425335539 2.3241591915 3.8290493531 # SOLV-1858-TIP3-H1-HT - 6005 1858 18 0.417 -17.2083203032 2.1673777197 3.0200208892 # SOLV-1858-TIP3-H2-HT - 6006 1859 60 -0.834 -5.4959260157 -0.6987038011 9.2846233525 # SOLV-1859-TIP3-OH2-OT - 6007 1859 18 0.417 -6.0881017231 -0.0255040602 8.8937768190 # SOLV-1859-TIP3-H1-HT - 6008 1859 18 0.417 -5.1281225627 -0.2243804298 10.0505255963 # SOLV-1859-TIP3-H2-HT - 6009 1860 60 -0.834 -19.3173806640 -2.0478805764 7.4956678783 # SOLV-1860-TIP3-OH2-OT - 6010 1860 18 0.417 -19.6625342375 -1.4925157604 6.7710581722 # SOLV-1860-TIP3-H1-HT - 6011 1860 18 0.417 -20.0706443281 -2.0238716272 8.1257924493 # SOLV-1860-TIP3-H2-HT - 6012 1861 60 -0.834 -12.6220821725 7.1942758577 0.7475155185 # SOLV-1861-TIP3-OH2-OT - 6013 1861 18 0.417 -12.4818003434 7.4705506147 -0.1721871875 # SOLV-1861-TIP3-H1-HT - 6014 1861 18 0.417 -12.9407899343 8.0396635200 1.1317583948 # SOLV-1861-TIP3-H2-HT - 6015 1862 60 -0.834 -16.7224841411 5.4902025873 7.5846388443 # SOLV-1862-TIP3-OH2-OT - 6016 1862 18 0.417 -17.2762700633 6.2354738209 7.9072988769 # SOLV-1862-TIP3-H1-HT - 6017 1862 18 0.417 -16.0410019590 5.9801626557 7.0728853696 # SOLV-1862-TIP3-H2-HT - 6018 1863 60 -0.834 -8.9560536524 -1.8834434123 4.5715479781 # SOLV-1863-TIP3-OH2-OT - 6019 1863 18 0.417 -9.8861988966 -2.0813245787 4.8198650071 # SOLV-1863-TIP3-H1-HT - 6020 1863 18 0.417 -8.9767583866 -0.9243247566 4.5458481214 # SOLV-1863-TIP3-H2-HT - 6021 1864 60 -0.834 -19.8507227199 -0.3616725556 5.3308338081 # SOLV-1864-TIP3-OH2-OT - 6022 1864 18 0.417 -19.2671249669 0.2613043413 5.8139197325 # SOLV-1864-TIP3-H1-HT - 6023 1864 18 0.417 -19.2164843735 -0.6961136172 4.6524121699 # SOLV-1864-TIP3-H2-HT - 6024 1865 60 -0.834 -18.3104655861 7.6496856165 8.5090258966 # SOLV-1865-TIP3-OH2-OT - 6025 1865 18 0.417 -18.3231844701 8.6108119658 8.3205890476 # SOLV-1865-TIP3-H1-HT - 6026 1865 18 0.417 -19.2584582984 7.5309237674 8.7390966535 # SOLV-1865-TIP3-H2-HT - 6027 1866 60 -0.834 -22.4380698218 7.2383040171 -0.7442300953 # SOLV-1866-TIP3-OH2-OT - 6028 1866 18 0.417 -23.3960091393 7.3639792565 -0.8395378157 # SOLV-1866-TIP3-H1-HT - 6029 1866 18 0.417 -22.1402864045 8.0872690100 -0.3791986265 # SOLV-1866-TIP3-H2-HT - 6030 1867 60 -0.834 -8.7891132806 9.0698395335 5.9435918197 # SOLV-1867-TIP3-OH2-OT - 6031 1867 18 0.417 -9.7581668559 9.1217633522 6.1149004477 # SOLV-1867-TIP3-H1-HT - 6032 1867 18 0.417 -8.5846523042 10.0056706135 5.7343541426 # SOLV-1867-TIP3-H2-HT - 6033 1868 60 -0.834 -8.5091870135 -3.1128296744 7.5077115291 # SOLV-1868-TIP3-OH2-OT - 6034 1868 18 0.417 -9.2209059075 -2.5728676114 7.1350032684 # SOLV-1868-TIP3-H1-HT - 6035 1868 18 0.417 -7.7341516201 -2.7558347811 7.0487652139 # SOLV-1868-TIP3-H2-HT - 6036 1869 60 -0.834 -15.8250270107 -5.0470534897 5.0410043282 # SOLV-1869-TIP3-OH2-OT - 6037 1869 18 0.417 -16.1514271982 -5.9683035492 4.9589192032 # SOLV-1869-TIP3-H1-HT - 6038 1869 18 0.417 -16.6564845114 -4.5950205834 5.3127915203 # SOLV-1869-TIP3-H2-HT - 6039 1870 60 -0.834 -10.8069863183 10.7183786294 2.1690071545 # SOLV-1870-TIP3-OH2-OT - 6040 1870 18 0.417 -10.3484408577 9.8800627036 1.9162829209 # SOLV-1870-TIP3-H1-HT - 6041 1870 18 0.417 -10.0426591639 11.3421238222 2.1393520840 # SOLV-1870-TIP3-H2-HT - 6042 1871 60 -0.834 -9.5483637311 8.4254099922 1.3631227311 # SOLV-1871-TIP3-OH2-OT - 6043 1871 18 0.417 -9.3872795976 7.7786124587 0.6579220945 # SOLV-1871-TIP3-H1-HT - 6044 1871 18 0.417 -9.2991292988 7.9176189232 2.1609103422 # SOLV-1871-TIP3-H2-HT - 6045 1872 60 -0.834 -7.7694502831 7.0461860553 9.5819142286 # SOLV-1872-TIP3-OH2-OT - 6046 1872 18 0.417 -7.7824005568 6.4763975672 8.7850076945 # SOLV-1872-TIP3-H1-HT - 6047 1872 18 0.417 -7.6826943872 7.9419646134 9.1844632621 # SOLV-1872-TIP3-H2-HT - 6048 1873 60 -0.834 -13.6328221598 3.6062848062 -1.0082747218 # SOLV-1873-TIP3-OH2-OT - 6049 1873 18 0.417 -13.5815577075 4.5564461821 -0.8491735110 # SOLV-1873-TIP3-H1-HT - 6050 1873 18 0.417 -12.7624001156 3.2702431461 -0.7366488407 # SOLV-1873-TIP3-H2-HT - 6051 1874 60 -0.834 -6.1343427645 3.3728311083 7.9041962521 # SOLV-1874-TIP3-OH2-OT - 6052 1874 18 0.417 -6.7488760539 4.1267094701 7.7758121692 # SOLV-1874-TIP3-H1-HT - 6053 1874 18 0.417 -5.6182543649 3.3905587081 7.0884356117 # SOLV-1874-TIP3-H2-HT - 6054 1875 60 -0.834 -10.2390476251 2.4478328563 9.5963184715 # SOLV-1875-TIP3-OH2-OT - 6055 1875 18 0.417 -10.1928647186 2.9047596576 10.4669499875 # SOLV-1875-TIP3-H1-HT - 6056 1875 18 0.417 -10.0256472226 3.1884055119 9.0157037207 # SOLV-1875-TIP3-H2-HT - 6057 1876 60 -0.834 -18.3262212892 4.7469761826 2.3357807375 # SOLV-1876-TIP3-OH2-OT - 6058 1876 18 0.417 -18.5013092116 4.4303234292 1.4252591576 # SOLV-1876-TIP3-H1-HT - 6059 1876 18 0.417 -17.7065256370 4.0740957813 2.6758658020 # SOLV-1876-TIP3-H2-HT - 6060 1877 60 -0.834 -16.8573004378 8.3266169609 4.9267682836 # SOLV-1877-TIP3-OH2-OT - 6061 1877 18 0.417 -16.7700948073 8.3367240307 3.9538285710 # SOLV-1877-TIP3-H1-HT - 6062 1877 18 0.417 -16.1438678129 7.7186717552 5.2032695959 # SOLV-1877-TIP3-H2-HT - 6063 1878 60 -0.834 -18.1119257773 3.7136926294 5.9849549118 # SOLV-1878-TIP3-OH2-OT - 6064 1878 18 0.417 -17.5734889790 3.5556648927 5.1761773477 # SOLV-1878-TIP3-H1-HT - 6065 1878 18 0.417 -17.5539612608 4.3529104241 6.4818638244 # SOLV-1878-TIP3-H2-HT - 6066 1879 60 -0.834 -11.3915206756 9.1742863081 6.6759698232 # SOLV-1879-TIP3-OH2-OT - 6067 1879 18 0.417 -11.6061541736 9.9233345140 7.2633631123 # SOLV-1879-TIP3-H1-HT - 6068 1879 18 0.417 -11.9035974960 8.4384964803 7.0632211245 # SOLV-1879-TIP3-H2-HT - 6069 1880 60 -0.834 -16.7497215398 8.1021229374 10.7045911938 # SOLV-1880-TIP3-OH2-OT - 6070 1880 18 0.417 -17.3655335615 8.7609785715 11.0983102303 # SOLV-1880-TIP3-H1-HT - 6071 1880 18 0.417 -17.2788117634 7.8247805219 9.9253539477 # SOLV-1880-TIP3-H2-HT - 6072 1881 60 -0.834 -20.0439725031 3.8087225893 10.3042526431 # SOLV-1881-TIP3-OH2-OT - 6073 1881 18 0.417 -19.9341513374 4.6486983324 10.8024531214 # SOLV-1881-TIP3-H1-HT - 6074 1881 18 0.417 -20.9333398600 3.9566057882 9.9311481354 # SOLV-1881-TIP3-H2-HT - 6075 1882 60 -0.834 -13.2552089637 9.8192906750 1.4629093897 # SOLV-1882-TIP3-OH2-OT - 6076 1882 18 0.417 -12.3765178964 10.1487179992 1.7460568727 # SOLV-1882-TIP3-H1-HT - 6077 1882 18 0.417 -13.6142819531 10.5950651797 1.0131288823 # SOLV-1882-TIP3-H2-HT - 6078 1883 60 -0.834 -18.7159210832 9.8634626211 11.4023409724 # SOLV-1883-TIP3-OH2-OT - 6079 1883 18 0.417 -18.7948595927 10.1536950625 10.4721774690 # SOLV-1883-TIP3-H1-HT - 6080 1883 18 0.417 -19.6438977251 9.6137489519 11.6194135897 # SOLV-1883-TIP3-H2-HT - 6081 1884 60 -0.834 -7.2954182007 -4.6644687655 -2.2458585482 # SOLV-1884-TIP3-OH2-OT - 6082 1884 18 0.417 -8.1055441914 -4.5914954276 -1.6902333359 # SOLV-1884-TIP3-H1-HT - 6083 1884 18 0.417 -7.3678184436 -3.8888576633 -2.8029117396 # SOLV-1884-TIP3-H2-HT - 6084 1885 60 -0.834 -19.1112449879 3.9917236483 -0.3066527215 # SOLV-1885-TIP3-OH2-OT - 6085 1885 18 0.417 -19.6404619677 4.6485815060 -0.8144168403 # SOLV-1885-TIP3-H1-HT - 6086 1885 18 0.417 -19.7454763039 3.2722158356 -0.2134398338 # SOLV-1885-TIP3-H2-HT - 6087 1886 60 -0.834 -6.2006103464 9.5910999743 -3.6641822908 # SOLV-1886-TIP3-OH2-OT - 6088 1886 18 0.417 -6.0217683377 10.5511112469 -3.5482122053 # SOLV-1886-TIP3-H1-HT - 6089 1886 18 0.417 -5.3089290877 9.2523342651 -3.7908329330 # SOLV-1886-TIP3-H2-HT - 6090 1887 60 -0.834 -23.0440680039 6.1593305685 8.8273174004 # SOLV-1887-TIP3-OH2-OT - 6091 1887 18 0.417 -23.5358727778 6.0911834457 7.9997250735 # SOLV-1887-TIP3-H1-HT - 6092 1887 18 0.417 -23.0079364302 5.2293912024 9.1237635625 # SOLV-1887-TIP3-H2-HT - 6093 1888 60 -0.834 -23.0906862543 9.0396914463 5.5371252245 # SOLV-1888-TIP3-OH2-OT - 6094 1888 18 0.417 -22.1629672773 8.7648877335 5.5105942373 # SOLV-1888-TIP3-H1-HT - 6095 1888 18 0.417 -23.0476540790 9.6763076330 6.2746966524 # SOLV-1888-TIP3-H2-HT - 6096 1889 60 -0.834 -5.1937534381 9.9179784031 11.5216798932 # SOLV-1889-TIP3-OH2-OT - 6097 1889 18 0.417 -5.3449627008 8.9587782626 11.4531088736 # SOLV-1889-TIP3-H1-HT - 6098 1889 18 0.417 -6.0938404229 10.2282126638 11.7584242710 # SOLV-1889-TIP3-H2-HT - 6099 1890 60 -0.834 -14.3507708945 9.1982656930 10.0799571680 # SOLV-1890-TIP3-OH2-OT - 6100 1890 18 0.417 -14.3779218399 10.0620077531 10.5481196633 # SOLV-1890-TIP3-H1-HT - 6101 1890 18 0.417 -15.2338350837 8.8388569562 10.3220119216 # SOLV-1890-TIP3-H2-HT - 6102 1891 60 -0.834 -13.4975879189 12.8158702268 -0.0056531631 # SOLV-1891-TIP3-OH2-OT - 6103 1891 18 0.417 -13.7909918420 12.8644569156 -0.9311487155 # SOLV-1891-TIP3-H1-HT - 6104 1891 18 0.417 -13.8067312273 13.6712429477 0.3485364089 # SOLV-1891-TIP3-H2-HT - 6105 1892 60 -0.834 -20.1908182225 11.7604966983 1.9387331827 # SOLV-1892-TIP3-OH2-OT - 6106 1892 18 0.417 -19.9980615421 11.4124758743 2.8360807752 # SOLV-1892-TIP3-H1-HT - 6107 1892 18 0.417 -20.6448323249 11.0013354002 1.5207703204 # SOLV-1892-TIP3-H2-HT - 6108 1893 60 -0.834 -10.7649307765 12.3407108319 -3.2569930621 # SOLV-1893-TIP3-OH2-OT - 6109 1893 18 0.417 -10.2682760328 11.5864654727 -3.6463543424 # SOLV-1893-TIP3-H1-HT - 6110 1893 18 0.417 -10.6213480317 12.1948394313 -2.2981164505 # SOLV-1893-TIP3-H2-HT - 6111 1894 60 -0.834 -10.8708548940 12.2175734129 -0.4862880704 # SOLV-1894-TIP3-OH2-OT - 6112 1894 18 0.417 -11.8174300068 12.3438556811 -0.2555096038 # SOLV-1894-TIP3-H1-HT - 6113 1894 18 0.417 -10.5810795453 11.6331784762 0.2311364201 # SOLV-1894-TIP3-H2-HT - 6114 1895 60 -0.834 -8.2789714343 1.1097320106 11.8809682216 # SOLV-1895-TIP3-OH2-OT - 6115 1895 18 0.417 -8.5739427529 1.3403474863 10.9909662658 # SOLV-1895-TIP3-H1-HT - 6116 1895 18 0.417 -8.2260090850 0.1357975297 11.8056875958 # SOLV-1895-TIP3-H2-HT - 6117 1896 60 -0.834 -20.8986071725 7.7506999295 9.3955917701 # SOLV-1896-TIP3-OH2-OT - 6118 1896 18 0.417 -20.7974126692 7.5396494158 10.3364062632 # SOLV-1896-TIP3-H1-HT - 6119 1896 18 0.417 -21.7185846732 7.2538549759 9.1735551044 # SOLV-1896-TIP3-H2-HT - 6120 1897 60 -0.834 -18.2781303539 -3.9683755150 5.7744580783 # SOLV-1897-TIP3-OH2-OT - 6121 1897 18 0.417 -19.0934910939 -4.0462273491 5.2285606357 # SOLV-1897-TIP3-H1-HT - 6122 1897 18 0.417 -18.5660546725 -3.2705126741 6.3976596927 # SOLV-1897-TIP3-H2-HT - 6123 1898 60 -0.834 -13.4804989158 -4.2821759953 9.1360449899 # SOLV-1898-TIP3-OH2-OT - 6124 1898 18 0.417 -12.9939066433 -4.7666018840 9.8376853738 # SOLV-1898-TIP3-H1-HT - 6125 1898 18 0.417 -14.4146656217 -4.4750354086 9.3549385701 # SOLV-1898-TIP3-H2-HT - 6126 1899 60 -0.834 -10.6349107281 -0.3943171079 9.7305113659 # SOLV-1899-TIP3-OH2-OT - 6127 1899 18 0.417 -11.1840309564 -0.5473522450 10.5286999672 # SOLV-1899-TIP3-H1-HT - 6128 1899 18 0.417 -10.6004009923 0.5791716549 9.6762846743 # SOLV-1899-TIP3-H2-HT - 6129 1900 60 -0.834 -9.7856343416 4.5237455327 -4.5560650337 # SOLV-1900-TIP3-OH2-OT - 6130 1900 18 0.417 -9.6192570119 4.2326043278 -5.4684389010 # SOLV-1900-TIP3-H1-HT - 6131 1900 18 0.417 -8.8784104717 4.6083367471 -4.2206376983 # SOLV-1900-TIP3-H2-HT - 6132 1901 60 -0.834 -18.2089594909 1.1410284314 6.9063248884 # SOLV-1901-TIP3-OH2-OT - 6133 1901 18 0.417 -18.9091082696 1.1744996392 7.5950338970 # SOLV-1901-TIP3-H1-HT - 6134 1901 18 0.417 -18.2088979134 2.0690803574 6.5818966789 # SOLV-1901-TIP3-H2-HT - 6135 1902 60 -0.834 -18.0913444569 1.2053303628 1.7730978140 # SOLV-1902-TIP3-OH2-OT - 6136 1902 18 0.417 -19.0633284266 1.0623400160 1.6801463526 # SOLV-1902-TIP3-H1-HT - 6137 1902 18 0.417 -17.8232982278 1.0681027058 0.8395796272 # SOLV-1902-TIP3-H2-HT - 6138 1903 60 -0.834 -14.0003977738 1.4801726960 11.8928168565 # SOLV-1903-TIP3-OH2-OT - 6139 1903 18 0.417 -14.1285134746 1.1528717874 12.7963438494 # SOLV-1903-TIP3-H1-HT - 6140 1903 18 0.417 -13.0289186008 1.5139818727 11.8660997519 # SOLV-1903-TIP3-H2-HT - 6141 1904 60 -0.834 -20.3949684532 1.2866537798 8.5539737210 # SOLV-1904-TIP3-OH2-OT - 6142 1904 18 0.417 -20.6363660887 1.8072560251 9.3337002522 # SOLV-1904-TIP3-H1-HT - 6143 1904 18 0.417 -20.8629966975 0.4483018543 8.7163893388 # SOLV-1904-TIP3-H2-HT - 6144 1905 60 -0.834 -23.0698981303 -1.1915368906 2.1679406512 # SOLV-1905-TIP3-OH2-OT - 6145 1905 18 0.417 -22.8525122559 -1.4391547256 3.0926771053 # SOLV-1905-TIP3-H1-HT - 6146 1905 18 0.417 -23.0321611751 -2.0484180782 1.7186445509 # SOLV-1905-TIP3-H2-HT - 6147 1906 60 -0.834 -22.4951661449 -0.5759846000 -1.6434146928 # SOLV-1906-TIP3-OH2-OT - 6148 1906 18 0.417 -22.0024805935 0.0949111874 -2.1519865818 # SOLV-1906-TIP3-H1-HT - 6149 1906 18 0.417 -23.0461914363 -0.9598955107 -2.3529414659 # SOLV-1906-TIP3-H2-HT - 6150 1907 60 -0.834 -12.9943459619 2.2347837447 7.8901939250 # SOLV-1907-TIP3-OH2-OT - 6151 1907 18 0.417 -12.5254475088 1.7226077151 7.1883854810 # SOLV-1907-TIP3-H1-HT - 6152 1907 18 0.417 -12.2804458961 2.3406224114 8.5282546759 # SOLV-1907-TIP3-H2-HT - 6153 1908 60 -0.834 -15.6732840193 -2.1164103176 2.8209762681 # SOLV-1908-TIP3-OH2-OT - 6154 1908 18 0.417 -16.5509191273 -1.7916043499 3.1165888013 # SOLV-1908-TIP3-H1-HT - 6155 1908 18 0.417 -15.0845621695 -1.7266028516 3.4822056016 # SOLV-1908-TIP3-H2-HT - 6156 1909 60 -0.834 -20.6603554199 0.4848067745 1.4209344400 # SOLV-1909-TIP3-OH2-OT - 6157 1909 18 0.417 -21.5115228512 0.8288345054 1.0686044627 # SOLV-1909-TIP3-H1-HT - 6158 1909 18 0.417 -20.7233091749 -0.4614871507 1.2023810291 # SOLV-1909-TIP3-H2-HT - 6159 1910 60 -0.834 -17.2836808779 0.7546072338 -0.8417677560 # SOLV-1910-TIP3-OH2-OT - 6160 1910 18 0.417 -16.3415463607 0.8140188996 -0.6458602016 # SOLV-1910-TIP3-H1-HT - 6161 1910 18 0.417 -17.3337758806 1.1864799248 -1.7139860833 # SOLV-1910-TIP3-H2-HT - 6162 1911 60 -0.834 -11.3861814749 -1.8237359057 5.9037801103 # SOLV-1911-TIP3-OH2-OT - 6163 1911 18 0.417 -11.8033373668 -1.8295282070 6.7959417381 # SOLV-1911-TIP3-H1-HT - 6164 1911 18 0.417 -12.1040435551 -2.2793546718 5.4085785843 # SOLV-1911-TIP3-H2-HT - 6165 1912 60 -0.834 -17.8130233425 1.4686330412 -3.4730882226 # SOLV-1912-TIP3-OH2-OT - 6166 1912 18 0.417 -18.6138609742 1.1143717309 -3.0644289263 # SOLV-1912-TIP3-H1-HT - 6167 1912 18 0.417 -18.1114121840 1.3666640175 -4.4204641227 # SOLV-1912-TIP3-H2-HT - 6168 1913 60 -0.834 -7.8030953197 13.5781845587 12.5308269102 # SOLV-1913-TIP3-OH2-OT - 6169 1913 18 0.417 -7.5352886386 13.9776674619 11.6832136766 # SOLV-1913-TIP3-H1-HT - 6170 1913 18 0.417 -7.0303195292 13.7962056019 13.0918292463 # SOLV-1913-TIP3-H2-HT - 6171 1914 60 -0.834 -20.1590344369 6.0736824353 11.9350645465 # SOLV-1914-TIP3-OH2-OT - 6172 1914 18 0.417 -19.4786870228 6.1941889538 12.6252653965 # SOLV-1914-TIP3-H1-HT - 6173 1914 18 0.417 -20.9574398571 6.3571637980 12.4104892966 # SOLV-1914-TIP3-H2-HT - 6174 1915 60 -0.834 -14.3136021772 1.2514954469 4.1046274076 # SOLV-1915-TIP3-OH2-OT - 6175 1915 18 0.417 -13.8751918496 1.1485637069 3.2407091528 # SOLV-1915-TIP3-H1-HT - 6176 1915 18 0.417 -13.9722496474 0.4826635359 4.5716309314 # SOLV-1915-TIP3-H2-HT - 6177 1916 60 -0.834 -19.5771986221 -2.3338220699 1.3245221000 # SOLV-1916-TIP3-OH2-OT - 6178 1916 18 0.417 -20.1479249381 -3.1054550674 1.5395912727 # SOLV-1916-TIP3-H1-HT - 6179 1916 18 0.417 -19.2227902825 -2.6002547991 0.4663099813 # SOLV-1916-TIP3-H2-HT - 6180 1917 60 -0.834 -15.6661762563 0.3838376837 7.3063283923 # SOLV-1917-TIP3-OH2-OT - 6181 1917 18 0.417 -16.5889322934 0.6462769246 7.0946070119 # SOLV-1917-TIP3-H1-HT - 6182 1917 18 0.417 -15.1649092722 1.0656346042 6.8208119129 # SOLV-1917-TIP3-H2-HT - 6183 1918 60 -0.834 -15.3763376029 6.3781209802 -1.3114859838 # SOLV-1918-TIP3-OH2-OT - 6184 1918 18 0.417 -15.9418123499 5.6723343046 -1.6824117193 # SOLV-1918-TIP3-H1-HT - 6185 1918 18 0.417 -15.6689564183 6.3907519845 -0.3715892960 # SOLV-1918-TIP3-H2-HT - 6186 1919 60 -0.834 -7.9516891365 5.3841911631 7.3494971805 # SOLV-1919-TIP3-OH2-OT - 6187 1919 18 0.417 -7.3755826070 5.8822206673 6.7317475581 # SOLV-1919-TIP3-H1-HT - 6188 1919 18 0.417 -8.7924002096 5.3141322942 6.8466947154 # SOLV-1919-TIP3-H2-HT - 6189 1920 60 -0.834 -13.7134426971 6.3753143467 10.0219817378 # SOLV-1920-TIP3-OH2-OT - 6190 1920 18 0.417 -13.3901250106 6.1769903135 10.9094750839 # SOLV-1920-TIP3-H1-HT - 6191 1920 18 0.417 -13.9801380041 7.3087135556 10.0959057811 # SOLV-1920-TIP3-H2-HT - 6192 1921 60 -0.834 -19.8357983843 5.5934237779 4.4844676124 # SOLV-1921-TIP3-OH2-OT - 6193 1921 18 0.417 -19.3084223702 5.4271690251 3.6746966482 # SOLV-1921-TIP3-H1-HT - 6194 1921 18 0.417 -19.5810050014 4.8425387636 5.0354206688 # SOLV-1921-TIP3-H2-HT - 6195 1922 60 -0.834 -13.0314352167 7.5686176011 -2.0688709958 # SOLV-1922-TIP3-OH2-OT - 6196 1922 18 0.417 -13.3573474992 8.4928841008 -1.9485089074 # SOLV-1922-TIP3-H1-HT - 6197 1922 18 0.417 -13.8370772357 7.0739563488 -1.8019158744 # SOLV-1922-TIP3-H2-HT - 6198 1923 60 -0.834 -22.8818846379 3.6589300242 9.9973717478 # SOLV-1923-TIP3-OH2-OT - 6199 1923 18 0.417 -22.8402224339 3.4094611562 10.9392885902 # SOLV-1923-TIP3-H1-HT - 6200 1923 18 0.417 -23.7023133375 3.2234205099 9.7054404860 # SOLV-1923-TIP3-H2-HT - 6201 1924 60 -0.834 -15.8219412704 3.6513673346 12.0915294477 # SOLV-1924-TIP3-OH2-OT - 6202 1924 18 0.417 -16.4920946799 3.3049846536 11.4721583406 # SOLV-1924-TIP3-H1-HT - 6203 1924 18 0.417 -15.0514656224 3.0916266600 11.8816914808 # SOLV-1924-TIP3-H2-HT - 6204 1925 60 -0.834 -11.6012652380 8.7288495022 10.1218902062 # SOLV-1925-TIP3-OH2-OT - 6205 1925 18 0.417 -12.5412630338 8.9341862985 9.9610206202 # SOLV-1925-TIP3-H1-HT - 6206 1925 18 0.417 -11.4861619666 9.1173241619 11.0153277613 # SOLV-1925-TIP3-H2-HT - 6207 1926 60 -0.834 -5.5341544001 7.0202353129 11.1412331385 # SOLV-1926-TIP3-OH2-OT - 6208 1926 18 0.417 -6.4453839194 7.1297691058 10.7925206360 # SOLV-1926-TIP3-H1-HT - 6209 1926 18 0.417 -5.0467960653 6.9072605102 10.2951324302 # SOLV-1926-TIP3-H2-HT - 6210 1927 60 -0.834 -7.4080245846 9.8490037792 -1.1276049722 # SOLV-1927-TIP3-OH2-OT - 6211 1927 18 0.417 -7.8901839791 9.0592363949 -0.8544317251 # SOLV-1927-TIP3-H1-HT - 6212 1927 18 0.417 -7.0956791911 9.6097777356 -2.0190174917 # SOLV-1927-TIP3-H2-HT - 6213 1928 60 -0.834 -10.3078648851 4.7216010139 5.9949194055 # SOLV-1928-TIP3-OH2-OT - 6214 1928 18 0.417 -11.2787664719 4.6793470616 5.8652199637 # SOLV-1928-TIP3-H1-HT - 6215 1928 18 0.417 -10.0022353740 4.2494497317 5.2140142392 # SOLV-1928-TIP3-H2-HT - 6216 1929 60 -0.834 -17.4252444018 9.0396752419 2.1347442610 # SOLV-1929-TIP3-OH2-OT - 6217 1929 18 0.417 -17.1613398203 9.9084661633 1.7695106037 # SOLV-1929-TIP3-H1-HT - 6218 1929 18 0.417 -18.3698773010 9.0519254408 1.9416649018 # SOLV-1929-TIP3-H2-HT - 6219 1930 60 -0.834 -21.9076079709 3.7714453182 -3.5068100317 # SOLV-1930-TIP3-OH2-OT - 6220 1930 18 0.417 -21.2234373238 4.3134686739 -3.0564594765 # SOLV-1930-TIP3-H1-HT - 6221 1930 18 0.417 -22.6952316211 4.2407547911 -3.2012584356 # SOLV-1930-TIP3-H2-HT - 6222 1931 60 -0.834 -16.5468230529 6.5848977101 1.1872061524 # SOLV-1931-TIP3-OH2-OT - 6223 1931 18 0.417 -16.7056738604 7.4935318085 1.5110606696 # SOLV-1931-TIP3-H1-HT - 6224 1931 18 0.417 -17.1958170333 6.0762398745 1.7031417385 # SOLV-1931-TIP3-H2-HT - 6225 1932 60 -0.834 -15.6367635366 10.8166623328 7.8181366973 # SOLV-1932-TIP3-OH2-OT - 6226 1932 18 0.417 -15.0400091469 11.5626083550 7.5877933378 # SOLV-1932-TIP3-H1-HT - 6227 1932 18 0.417 -15.0453447404 10.2622284253 8.3510782288 # SOLV-1932-TIP3-H2-HT - 6228 1933 60 -0.834 -17.5513635087 11.7005421140 1.0152092858 # SOLV-1933-TIP3-OH2-OT - 6229 1933 18 0.417 -18.4932014544 11.8785031744 1.2050245390 # SOLV-1933-TIP3-H1-HT - 6230 1933 18 0.417 -17.1355587990 12.5351590295 1.3282967778 # SOLV-1933-TIP3-H2-HT - 6231 1934 60 -0.834 -12.5681529766 6.7839037860 7.5804837487 # SOLV-1934-TIP3-OH2-OT - 6232 1934 18 0.417 -12.9179888119 6.5706390685 8.4744582832 # SOLV-1934-TIP3-H1-HT - 6233 1934 18 0.417 -11.7581495355 6.2577301144 7.5636097636 # SOLV-1934-TIP3-H2-HT - 6234 1935 60 -0.834 -9.6858978827 7.9602616320 -3.2105247884 # SOLV-1935-TIP3-OH2-OT - 6235 1935 18 0.417 -9.4078928992 7.5647440217 -2.3587040708 # SOLV-1935-TIP3-H1-HT - 6236 1935 18 0.417 -10.6095920378 7.6707889583 -3.2657210362 # SOLV-1935-TIP3-H2-HT - 6237 1936 60 -0.834 -9.4952924593 11.2487362282 9.7695584631 # SOLV-1936-TIP3-OH2-OT - 6238 1936 18 0.417 -10.3363790403 10.9475212631 9.3759558737 # SOLV-1936-TIP3-H1-HT - 6239 1936 18 0.417 -9.3099815635 12.0317901995 9.2050092643 # SOLV-1936-TIP3-H2-HT - 6240 1937 60 -0.834 -5.4328473174 12.1997042534 -3.1301274248 # SOLV-1937-TIP3-OH2-OT - 6241 1937 18 0.417 -4.7791501193 12.9307329452 -3.1414695546 # SOLV-1937-TIP3-H1-HT - 6242 1937 18 0.417 -6.2402754910 12.7423999667 -3.0123633989 # SOLV-1937-TIP3-H2-HT - 6243 1938 60 -0.834 -21.2535945460 -1.6451568502 9.4979427195 # SOLV-1938-TIP3-OH2-OT - 6244 1938 18 0.417 -22.0301361785 -1.2837269784 9.9591979540 # SOLV-1938-TIP3-H1-HT - 6245 1938 18 0.417 -21.1396649880 -2.4841944433 9.9915067214 # SOLV-1938-TIP3-H2-HT - 6246 1939 60 -0.834 -8.8024631303 6.6880324770 -0.8653313223 # SOLV-1939-TIP3-OH2-OT - 6247 1939 18 0.417 -9.2500941717 5.8367509219 -0.8104909448 # SOLV-1939-TIP3-H1-HT - 6248 1939 18 0.417 -7.8688714368 6.4240074300 -0.6894702549 # SOLV-1939-TIP3-H2-HT - 6249 1940 60 -0.834 -21.7713891770 10.3590345373 7.6622198285 # SOLV-1940-TIP3-OH2-OT - 6250 1940 18 0.417 -21.4070248542 9.6044208563 8.1576191416 # SOLV-1940-TIP3-H1-HT - 6251 1940 18 0.417 -21.6303959041 11.0939053017 8.2772497260 # SOLV-1940-TIP3-H2-HT - 6252 1941 60 -0.834 -15.8650060111 8.8955184014 -4.8611161434 # SOLV-1941-TIP3-OH2-OT - 6253 1941 18 0.417 -15.8696910621 8.0229684139 -5.2994021551 # SOLV-1941-TIP3-H1-HT - 6254 1941 18 0.417 -16.3501637085 8.6977036721 -4.0354395823 # SOLV-1941-TIP3-H2-HT - 6255 1942 60 -0.834 -17.1174174064 8.4921096773 -2.4315321669 # SOLV-1942-TIP3-OH2-OT - 6256 1942 18 0.417 -16.4557643079 7.9648208660 -1.9488026794 # SOLV-1942-TIP3-H1-HT - 6257 1942 18 0.417 -16.9898284341 9.3891645266 -2.0480629815 # SOLV-1942-TIP3-H2-HT - 6258 1943 60 -0.834 -20.6033359749 5.6382223266 -1.9310607650 # SOLV-1943-TIP3-OH2-OT - 6259 1943 18 0.417 -21.2965144404 6.1530238562 -1.4482737165 # SOLV-1943-TIP3-H1-HT - 6260 1943 18 0.417 -20.1792451339 6.3903019056 -2.3966003273 # SOLV-1943-TIP3-H2-HT - 6261 1944 60 -0.834 -12.5861952226 -1.7852885974 8.2930073990 # SOLV-1944-TIP3-OH2-OT - 6262 1944 18 0.417 -11.8905338364 -1.4802549602 8.9049149129 # SOLV-1944-TIP3-H1-HT - 6263 1944 18 0.417 -12.8405757208 -2.6615766932 8.6530550310 # SOLV-1944-TIP3-H2-HT - 6264 1945 60 -0.834 -14.1329097322 10.0319078741 -1.7995962198 # SOLV-1945-TIP3-OH2-OT - 6265 1945 18 0.417 -15.0488444724 10.3346467184 -1.6356542712 # SOLV-1945-TIP3-H1-HT - 6266 1945 18 0.417 -13.7396005827 10.8639369837 -2.1156652069 # SOLV-1945-TIP3-H2-HT - 6267 1946 60 -0.834 -13.7144307837 -2.6415665736 0.9876430597 # SOLV-1946-TIP3-OH2-OT - 6268 1946 18 0.417 -14.4267482409 -2.4464149504 1.6269839392 # SOLV-1946-TIP3-H1-HT - 6269 1946 18 0.417 -13.2029336316 -1.8002753286 1.0662616566 # SOLV-1946-TIP3-H2-HT - 6270 1947 60 -0.834 -16.6494059911 11.0603073223 -1.5208046259 # SOLV-1947-TIP3-OH2-OT - 6271 1947 18 0.417 -16.6508484549 11.9156324195 -2.0079059704 # SOLV-1947-TIP3-H1-HT - 6272 1947 18 0.417 -16.9990247364 11.3398757681 -0.6473129717 # SOLV-1947-TIP3-H2-HT - 6273 1948 60 -0.834 -18.1826549325 -1.9025968051 -1.9762967695 # SOLV-1948-TIP3-OH2-OT - 6274 1948 18 0.417 -18.0435750339 -1.0835514999 -1.4767797680 # SOLV-1948-TIP3-H1-HT - 6275 1948 18 0.417 -17.2922564373 -2.2948724690 -1.8820516449 # SOLV-1948-TIP3-H2-HT - 6276 1949 60 -0.834 -8.0970019380 -1.3589070363 10.5730693369 # SOLV-1949-TIP3-OH2-OT - 6277 1949 18 0.417 -8.9355910022 -1.2883323189 10.0789156349 # SOLV-1949-TIP3-H1-HT - 6278 1949 18 0.417 -7.4357702608 -1.2051104387 9.8780588344 # SOLV-1949-TIP3-H2-HT - 6279 1950 60 -0.834 -19.7689449917 7.9456272573 -3.2008052911 # SOLV-1950-TIP3-OH2-OT - 6280 1950 18 0.417 -18.9650299189 8.3505129291 -2.8161927732 # SOLV-1950-TIP3-H1-HT - 6281 1950 18 0.417 -19.3550217852 7.4726366130 -3.9502051586 # SOLV-1950-TIP3-H2-HT - 6282 1951 60 -0.834 -21.4358355727 1.0426076677 -3.5086178473 # SOLV-1951-TIP3-OH2-OT - 6283 1951 18 0.417 -21.6167915861 2.0036229180 -3.5179229215 # SOLV-1951-TIP3-H1-HT - 6284 1951 18 0.417 -21.8114551528 0.7365497075 -4.3421189052 # SOLV-1951-TIP3-H2-HT - 6285 1952 60 -0.834 -8.1142142999 11.7967243035 5.9252589957 # SOLV-1952-TIP3-OH2-OT - 6286 1952 18 0.417 -8.2870319972 12.4939980258 5.2524029999 # SOLV-1952-TIP3-H1-HT - 6287 1952 18 0.417 -7.1383858667 11.9054575183 6.0335592907 # SOLV-1952-TIP3-H2-HT - 6288 1953 60 -0.834 -20.7364398846 -4.1969195649 4.6054120255 # SOLV-1953-TIP3-OH2-OT - 6289 1953 18 0.417 -20.8856311189 -4.3436341286 3.6473481078 # SOLV-1953-TIP3-H1-HT - 6290 1953 18 0.417 -21.0945866183 -5.0350257479 4.9826108787 # SOLV-1953-TIP3-H2-HT - 6291 1954 60 -0.834 -21.6405416984 9.8146406891 0.4865903333 # SOLV-1954-TIP3-OH2-OT - 6292 1954 18 0.417 -22.4871795347 10.0282079099 0.8860867815 # SOLV-1954-TIP3-H1-HT - 6293 1954 18 0.417 -21.6236497376 10.3943613877 -0.3049840010 # SOLV-1954-TIP3-H2-HT - 6294 1955 60 -0.834 -22.2840874493 12.7211633406 12.5837634281 # SOLV-1955-TIP3-OH2-OT - 6295 1955 18 0.417 -21.5423648127 12.5587708163 13.2021482048 # SOLV-1955-TIP3-H1-HT - 6296 1955 18 0.417 -22.9390582725 12.1123566793 12.9763633744 # SOLV-1955-TIP3-H2-HT - 6297 1956 60 -0.834 -18.0607955668 10.9693088137 13.8295904581 # SOLV-1956-TIP3-OH2-OT - 6298 1956 18 0.417 -17.2362167727 10.4804081913 13.9793184576 # SOLV-1956-TIP3-H1-HT - 6299 1956 18 0.417 -18.2965943919 10.6397288058 12.9375231107 # SOLV-1956-TIP3-H2-HT - 6300 1957 60 -0.834 -13.8063509747 10.7150358593 -4.9583100265 # SOLV-1957-TIP3-OH2-OT - 6301 1957 18 0.417 -14.4896079207 10.0162920473 -4.8337151228 # SOLV-1957-TIP3-H1-HT - 6302 1957 18 0.417 -13.0423413464 10.1876363454 -5.2611408741 # SOLV-1957-TIP3-H2-HT - 6303 1958 60 -0.834 -11.5759697972 9.5870411061 12.7098644912 # SOLV-1958-TIP3-OH2-OT - 6304 1958 18 0.417 -11.8149216978 8.7377791062 13.1504840555 # SOLV-1958-TIP3-H1-HT - 6305 1958 18 0.417 -10.8024766485 9.8752122560 13.2389296348 # SOLV-1958-TIP3-H2-HT - 6306 1959 60 -0.834 -9.4539291505 10.3283668610 -4.5693594747 # SOLV-1959-TIP3-OH2-OT - 6307 1959 18 0.417 -9.3919292092 9.4907291661 -4.0618213947 # SOLV-1959-TIP3-H1-HT - 6308 1959 18 0.417 -8.6727712522 10.2811378682 -5.1539869654 # SOLV-1959-TIP3-H2-HT - 6309 1960 60 -0.834 -22.8427338639 6.0580957081 12.9342423917 # SOLV-1960-TIP3-OH2-OT - 6310 1960 18 0.417 -22.7341837024 5.0987470194 12.8230652567 # SOLV-1960-TIP3-H1-HT - 6311 1960 18 0.417 -23.2346235000 6.3217815582 12.0887228128 # SOLV-1960-TIP3-H2-HT - 6312 1961 60 -0.834 -18.3668426929 6.1624571790 -4.6927263490 # SOLV-1961-TIP3-OH2-OT - 6313 1961 18 0.417 -17.9802598447 5.7392954954 -3.9045503171 # SOLV-1961-TIP3-H1-HT - 6314 1961 18 0.417 -17.5593291636 6.2531799313 -5.2445769567 # SOLV-1961-TIP3-H2-HT - 6315 1962 60 -0.834 -16.0508776900 6.4395692893 12.7414560154 # SOLV-1962-TIP3-OH2-OT - 6316 1962 18 0.417 -16.2189043793 6.9204227679 11.8993359079 # SOLV-1962-TIP3-H1-HT - 6317 1962 18 0.417 -15.7696494772 5.5611987809 12.4221670987 # SOLV-1962-TIP3-H2-HT - 6318 1963 60 -0.834 -12.5580739712 7.6083632764 -4.7816704911 # SOLV-1963-TIP3-OH2-OT - 6319 1963 18 0.417 -12.8534241478 7.5381989960 -3.8514425346 # SOLV-1963-TIP3-H1-HT - 6320 1963 18 0.417 -12.7176436583 6.7048855773 -5.1202697001 # SOLV-1963-TIP3-H2-HT - 6321 1964 60 -0.834 -10.3524083154 6.2717379441 10.1219746416 # SOLV-1964-TIP3-OH2-OT - 6322 1964 18 0.417 -9.4463200763 6.6265553437 10.0039509418 # SOLV-1964-TIP3-H1-HT - 6323 1964 18 0.417 -10.8697177586 7.1057924837 10.0857157867 # SOLV-1964-TIP3-H2-HT - 6324 1965 60 -0.834 -22.1263680225 3.2852924354 12.6968165364 # SOLV-1965-TIP3-OH2-OT - 6325 1965 18 0.417 -21.2301417803 3.0235250300 12.4527939600 # SOLV-1965-TIP3-H1-HT - 6326 1965 18 0.417 -22.0290772928 3.4177352848 13.6656381276 # SOLV-1965-TIP3-H2-HT - 6327 1966 60 -0.834 -17.2920588309 4.5202568341 -2.3438670062 # SOLV-1966-TIP3-OH2-OT - 6328 1966 18 0.417 -17.8060032256 4.4299201694 -1.5180706243 # SOLV-1966-TIP3-H1-HT - 6329 1966 18 0.417 -17.4029004108 3.6456874125 -2.7365371843 # SOLV-1966-TIP3-H2-HT - 6330 1967 60 -0.834 -17.5922136782 2.3825294319 10.3201546534 # SOLV-1967-TIP3-OH2-OT - 6331 1967 18 0.417 -18.4351162239 2.8709968169 10.1953854204 # SOLV-1967-TIP3-H1-HT - 6332 1967 18 0.417 -17.0281707579 2.7929996834 9.6270437399 # SOLV-1967-TIP3-H2-HT - 6333 1968 60 -0.834 -12.7294008875 4.8488720062 13.2549601158 # SOLV-1968-TIP3-OH2-OT - 6334 1968 18 0.417 -11.8127013442 4.5595322485 13.1516034191 # SOLV-1968-TIP3-H1-HT - 6335 1968 18 0.417 -13.0778279570 4.1735030159 13.8628844927 # SOLV-1968-TIP3-H2-HT - 6336 1969 60 -0.834 -6.6589063011 5.1948410755 -4.4910942413 # SOLV-1969-TIP3-OH2-OT - 6337 1969 18 0.417 -6.8378888717 4.7331400376 -5.3246141657 # SOLV-1969-TIP3-H1-HT - 6338 1969 18 0.417 -6.8325710905 6.1217800761 -4.7462497527 # SOLV-1969-TIP3-H2-HT - 6339 1970 60 -0.834 -16.8470599425 -1.7624108449 8.7256838357 # SOLV-1970-TIP3-OH2-OT - 6340 1970 18 0.417 -16.4096282043 -1.3770049610 7.9448787947 # SOLV-1970-TIP3-H1-HT - 6341 1970 18 0.417 -17.7683044102 -1.8556134099 8.3955934979 # SOLV-1970-TIP3-H2-HT - 6342 1971 60 -0.834 -15.5940672752 3.1393657405 8.6919692917 # SOLV-1971-TIP3-OH2-OT - 6343 1971 18 0.417 -14.6719161292 3.0137128739 8.3945351656 # SOLV-1971-TIP3-H1-HT - 6344 1971 18 0.417 -15.7974576614 4.0386393809 8.3495149376 # SOLV-1971-TIP3-H2-HT - 6345 1972 60 -0.834 -11.1958641405 1.2675890373 13.5809733202 # SOLV-1972-TIP3-OH2-OT - 6346 1972 18 0.417 -10.9535337710 0.3517848114 13.7796370355 # SOLV-1972-TIP3-H1-HT - 6347 1972 18 0.417 -10.3240025932 1.6574899084 13.4085274423 # SOLV-1972-TIP3-H2-HT - 6348 1973 60 -0.834 -9.8247731195 4.1584953435 11.7152856151 # SOLV-1973-TIP3-OH2-OT - 6349 1973 18 0.417 -10.1225650564 4.9565370328 11.2156761170 # SOLV-1973-TIP3-H1-HT - 6350 1973 18 0.417 -8.8479411038 4.2767063444 11.6500148880 # SOLV-1973-TIP3-H2-HT - 6351 1974 60 -0.834 -19.0374265375 0.6300181750 13.1678978411 # SOLV-1974-TIP3-OH2-OT - 6352 1974 18 0.417 -19.7951908395 0.0110141710 13.0736665099 # SOLV-1974-TIP3-H1-HT - 6353 1974 18 0.417 -18.9700393025 1.0153168635 12.2891903813 # SOLV-1974-TIP3-H2-HT - 6354 1975 60 -0.834 -16.3024412782 -4.5839268665 9.1279009489 # SOLV-1975-TIP3-OH2-OT - 6355 1975 18 0.417 -16.5764323234 -3.6583429282 8.9867260618 # SOLV-1975-TIP3-H1-HT - 6356 1975 18 0.417 -17.0394715378 -5.0759824756 8.7071786485 # SOLV-1975-TIP3-H2-HT - 6357 1976 60 -0.834 -12.3040717466 -1.2011788956 11.7526909775 # SOLV-1976-TIP3-OH2-OT - 6358 1976 18 0.417 -13.0837036896 -1.6517398163 12.0963208383 # SOLV-1976-TIP3-H1-HT - 6359 1976 18 0.417 -11.6057475003 -1.6137815250 12.3085431982 # SOLV-1976-TIP3-H2-HT - 6360 1977 60 -0.834 -10.5377713512 -2.3236466456 13.5694178602 # SOLV-1977-TIP3-OH2-OT - 6361 1977 18 0.417 -10.5686729067 -3.3040470579 13.4993756798 # SOLV-1977-TIP3-H1-HT - 6362 1977 18 0.417 -10.8114081684 -2.1762991633 14.5003170285 # SOLV-1977-TIP3-H2-HT - 6363 1978 60 -0.834 -21.0620935459 -1.3090456328 12.9314837087 # SOLV-1978-TIP3-OH2-OT - 6364 1978 18 0.417 -21.0322793030 -2.1120024474 12.3688583689 # SOLV-1978-TIP3-H1-HT - 6365 1978 18 0.417 -20.9101351682 -1.7278495173 13.8082690902 # SOLV-1978-TIP3-H2-HT - 6366 1979 60 -0.834 -16.1269248045 -5.1213452781 11.8057904219 # SOLV-1979-TIP3-OH2-OT - 6367 1979 18 0.417 -15.5777689767 -5.9288520403 11.7516385486 # SOLV-1979-TIP3-H1-HT - 6368 1979 18 0.417 -16.2723580964 -4.9507018313 10.8539426513 # SOLV-1979-TIP3-H2-HT - 6369 1980 60 -0.834 -15.5860439127 -3.4410094358 13.8589329422 # SOLV-1980-TIP3-OH2-OT - 6370 1980 18 0.417 -15.7883011024 -4.0279982142 13.0952834668 # SOLV-1980-TIP3-H1-HT - 6371 1980 18 0.417 -16.2780251465 -2.7473012953 13.7686708467 # SOLV-1980-TIP3-H2-HT - 6372 1981 60 -0.834 -16.0703007438 13.4334095399 -2.8449978257 # SOLV-1981-TIP3-OH2-OT - 6373 1981 18 0.417 -15.1325596308 13.1714429586 -2.9107505582 # SOLV-1981-TIP3-H1-HT - 6374 1981 18 0.417 -16.0922183103 14.1454698149 -3.5127993674 # SOLV-1981-TIP3-H2-HT - 6375 1982 60 -0.834 -22.2736035263 8.3881041569 -4.3092311351 # SOLV-1982-TIP3-OH2-OT - 6376 1982 18 0.417 -21.4714982088 8.3028465096 -3.7465606569 # SOLV-1982-TIP3-H1-HT - 6377 1982 18 0.417 -22.4139896199 7.4692904651 -4.6118812679 # SOLV-1982-TIP3-H2-HT - 6378 1983 60 -0.834 -23.2990276511 11.0940865505 3.4717303051 # SOLV-1983-TIP3-OH2-OT - 6379 1983 18 0.417 -23.3772079683 10.2438976424 3.9357523145 # SOLV-1983-TIP3-H1-HT - 6380 1983 18 0.417 -22.6980068928 11.5717078468 4.0819403058 # SOLV-1983-TIP3-H2-HT - 6381 1984 60 -0.834 -5.4943821882 12.2733247668 6.3823323928 # SOLV-1984-TIP3-OH2-OT - 6382 1984 18 0.417 -5.3373688689 12.2885174459 7.3379891591 # SOLV-1984-TIP3-H1-HT - 6383 1984 18 0.417 -4.5797897841 12.3183130320 6.0384719049 # SOLV-1984-TIP3-H2-HT - 6384 1985 60 -0.834 -6.0320566263 11.7520007254 9.2523919737 # SOLV-1985-TIP3-OH2-OT - 6385 1985 18 0.417 -6.5329440465 10.9947397135 8.8916882200 # SOLV-1985-TIP3-H1-HT - 6386 1985 18 0.417 -5.3795240771 11.2815935677 9.7967416059 # SOLV-1985-TIP3-H2-HT - 6387 1986 60 -0.834 -7.5655493806 7.4761617031 14.0126573863 # SOLV-1986-TIP3-OH2-OT - 6388 1986 18 0.417 -8.3939316490 7.5864182386 14.5189796542 # SOLV-1986-TIP3-H1-HT - 6389 1986 18 0.417 -7.0263521965 8.2150682054 14.3639684512 # SOLV-1986-TIP3-H2-HT - 6390 1987 60 -0.834 -6.1828918472 5.9061140762 -0.1079532083 # SOLV-1987-TIP3-OH2-OT - 6391 1987 18 0.417 -5.3941733230 6.4609407103 -0.2480624116 # SOLV-1987-TIP3-H1-HT - 6392 1987 18 0.417 -5.8285467220 5.2601387620 0.5259109092 # SOLV-1987-TIP3-H2-HT - 6393 1988 60 -0.834 -5.7740373126 6.6415751812 6.1733584295 # SOLV-1988-TIP3-OH2-OT - 6394 1988 18 0.417 -5.3710797208 6.3495150920 5.3442243388 # SOLV-1988-TIP3-H1-HT - 6395 1988 18 0.417 -5.8424864608 7.5976276624 6.0262476196 # SOLV-1988-TIP3-H2-HT - 6396 1989 60 -0.834 -7.6804620969 9.5426335653 8.4986279368 # SOLV-1989-TIP3-OH2-OT - 6397 1989 18 0.417 -8.4081021149 10.0363789857 8.9236520193 # SOLV-1989-TIP3-H1-HT - 6398 1989 18 0.417 -8.0150497851 9.4203697390 7.5856827669 # SOLV-1989-TIP3-H2-HT - 6399 1990 60 -0.834 -23.2269210583 4.5442367936 5.8400190445 # SOLV-1990-TIP3-OH2-OT - 6400 1990 18 0.417 -23.1289714313 4.3155831788 4.8903443375 # SOLV-1990-TIP3-H1-HT - 6401 1990 18 0.417 -22.3169916568 4.3804940184 6.1696683279 # SOLV-1990-TIP3-H2-HT - 6402 1991 60 -0.834 -7.1095964962 4.4972748346 11.6300794561 # SOLV-1991-TIP3-OH2-OT - 6403 1991 18 0.417 -6.5157796896 3.7238028026 11.4967100916 # SOLV-1991-TIP3-H1-HT - 6404 1991 18 0.417 -6.5685843528 5.2276303312 11.2872258665 # SOLV-1991-TIP3-H2-HT - 6405 1992 60 -0.834 -5.7486864960 2.1604721370 11.5193172484 # SOLV-1992-TIP3-OH2-OT - 6406 1992 18 0.417 -6.6206504081 1.7489545314 11.6734105082 # SOLV-1992-TIP3-H1-HT - 6407 1992 18 0.417 -5.1577415832 1.4150663231 11.7577447030 # SOLV-1992-TIP3-H2-HT - 6408 1993 60 -0.834 -8.0331872231 -2.1656259781 -4.2975548754 # SOLV-1993-TIP3-OH2-OT - 6409 1993 18 0.417 -7.0827138491 -1.9524306814 -4.6439383257 # SOLV-1993-TIP3-H1-HT - 6410 1993 18 0.417 -8.4990904909 -2.0161765469 -5.2262371798 # SOLV-1993-TIP3-H2-HT - 6411 1994 60 -0.834 -7.5078985637 1.1527283709 8.7300883596 # SOLV-1994-TIP3-OH2-OT - 6412 1994 18 0.417 -8.4037225181 1.4870532471 8.6261360040 # SOLV-1994-TIP3-H1-HT - 6413 1994 18 0.417 -6.9713575868 1.9158587229 8.4161303187 # SOLV-1994-TIP3-H2-HT - 6414 1995 60 -0.834 -23.1026657662 -0.3545441169 11.3281266797 # SOLV-1995-TIP3-OH2-OT - 6415 1995 18 0.417 -22.4020289646 -0.6459602494 11.9468494429 # SOLV-1995-TIP3-H1-HT - 6416 1995 18 0.417 -23.8765714119 -0.3106442600 11.9253407700 # SOLV-1995-TIP3-H2-HT - 6417 1996 60 -0.834 -5.3230386366 -4.4676981817 13.6293225577 # SOLV-1996-TIP3-OH2-OT - 6418 1996 18 0.417 -4.7201949486 -5.1026800640 13.1871217462 # SOLV-1996-TIP3-H1-HT - 6419 1996 18 0.417 -5.3753336732 -3.7467764345 12.9625331462 # SOLV-1996-TIP3-H2-HT - 6420 1997 60 -0.834 -22.1522264917 -1.8459360084 4.6885289993 # SOLV-1997-TIP3-OH2-OT - 6421 1997 18 0.417 -21.7426127718 -2.7297179527 4.7796031479 # SOLV-1997-TIP3-H1-HT - 6422 1997 18 0.417 -21.4609005824 -1.2824407215 5.0724934268 # SOLV-1997-TIP3-H2-HT - 6423 1998 60 -0.834 -23.3322907089 1.5430014156 6.3031176223 # SOLV-1998-TIP3-OH2-OT - 6424 1998 18 0.417 -22.7446564852 1.2899792658 5.5703104705 # SOLV-1998-TIP3-H1-HT - 6425 1998 18 0.417 -23.1103832059 2.4754190920 6.4221726851 # SOLV-1998-TIP3-H2-HT - 6426 1999 60 -0.834 -5.9303497746 -2.6208837347 11.7648558374 # SOLV-1999-TIP3-OH2-OT - 6427 1999 18 0.417 -6.7640444972 -2.1055807837 11.7420159403 # SOLV-1999-TIP3-H1-HT - 6428 1999 18 0.417 -6.1094899530 -3.2336063428 11.0222433053 # SOLV-1999-TIP3-H2-HT - 6429 2000 60 -0.834 -23.1187313413 -2.7989606334 -0.3274489950 # SOLV-2000-TIP3-OH2-OT - 6430 2000 18 0.417 -24.0094773349 -2.7760020202 -0.7072535996 # SOLV-2000-TIP3-H1-HT - 6431 2000 18 0.417 -22.7811919669 -1.9111749937 -0.6180352092 # SOLV-2000-TIP3-H2-HT - 6432 2001 60 -0.834 -8.7885656956 12.4186394755 1.8862075737 # SOLV-2001-TIP3-OH2-OT - 6433 2001 18 0.417 -8.0638855460 12.3779070205 1.2265222414 # SOLV-2001-TIP3-H1-HT - 6434 2001 18 0.417 -8.3679511837 12.8898178260 2.6213684466 # SOLV-2001-TIP3-H2-HT - 6435 2002 60 -0.834 24.2581462373 -4.0298801497 8.2296327704 # SOLV-2002-TIP3-OH2-OT - 6436 2002 18 0.417 23.3609708051 -4.2117312743 8.5881180988 # SOLV-2002-TIP3-H1-HT - 6437 2002 18 0.417 24.1599251625 -3.1305181314 7.8972170490 # SOLV-2002-TIP3-H2-HT - 6438 2003 60 -0.834 -21.2811637501 9.2072473671 12.0910048381 # SOLV-2003-TIP3-OH2-OT - 6439 2003 18 0.417 -22.0941343717 9.5387888443 11.6869809951 # SOLV-2003-TIP3-H1-HT - 6440 2003 18 0.417 -21.5744556708 9.0407079963 13.0088274676 # SOLV-2003-TIP3-H2-HT - 6441 2004 60 -0.834 -18.2440814710 10.4581058650 8.6428384725 # SOLV-2004-TIP3-OH2-OT - 6442 2004 18 0.417 -18.5464414041 11.3529948654 8.3806871415 # SOLV-2004-TIP3-H1-HT - 6443 2004 18 0.417 -17.3026230729 10.5417222601 8.3827646546 # SOLV-2004-TIP3-H2-HT - 6444 2005 60 -0.834 -14.2966368126 11.6341212692 11.3871876435 # SOLV-2005-TIP3-OH2-OT - 6445 2005 18 0.417 -14.1560957371 11.3494359749 12.3153811004 # SOLV-2005-TIP3-H1-HT - 6446 2005 18 0.417 -13.4605802839 12.1202999996 11.2193291320 # SOLV-2005-TIP3-H2-HT - 6447 2006 60 -0.834 -11.9903123739 13.0935132696 11.0172869198 # SOLV-2006-TIP3-OH2-OT - 6448 2006 18 0.417 -11.2676329416 12.6039252339 10.5999468087 # SOLV-2006-TIP3-H1-HT - 6449 2006 18 0.417 -11.5421964965 13.4310643398 11.8233174800 # SOLV-2006-TIP3-H2-HT - 6450 2007 60 -0.834 -6.8804566155 -4.5815308132 10.0265082674 # SOLV-2007-TIP3-OH2-OT - 6451 2007 18 0.417 -7.3848540393 -4.2267095459 9.2781808659 # SOLV-2007-TIP3-H1-HT - 6452 2007 18 0.417 -6.5683871484 -5.4410845048 9.6692559500 # SOLV-2007-TIP3-H2-HT - 6453 2008 60 -0.834 -21.3085520357 13.4640024299 8.6763177137 # SOLV-2008-TIP3-OH2-OT - 6454 2008 18 0.417 -22.1418499990 13.8847006970 8.3747643851 # SOLV-2008-TIP3-H1-HT - 6455 2008 18 0.417 -21.2594543767 13.8012228351 9.5801888301 # SOLV-2008-TIP3-H2-HT - 6456 2009 60 -0.834 -18.6451081688 13.1045571643 7.9154260900 # SOLV-2009-TIP3-OH2-OT - 6457 2009 18 0.417 -19.5873129263 13.3029959860 8.1108222983 # SOLV-2009-TIP3-H1-HT - 6458 2009 18 0.417 -18.5193699989 13.5990964508 7.0795421849 # SOLV-2009-TIP3-H2-HT - 6459 2010 60 -0.834 -13.9752235859 12.8442746473 6.9950430601 # SOLV-2010-TIP3-OH2-OT - 6460 2010 18 0.417 -14.4339249822 13.2596354962 6.2392403437 # SOLV-2010-TIP3-H1-HT - 6461 2010 18 0.417 -13.8418130709 13.6104348986 7.5902083479 # SOLV-2010-TIP3-H2-HT - 6462 2011 60 -0.834 -11.6360089512 11.6411812131 7.9678033728 # SOLV-2011-TIP3-OH2-OT - 6463 2011 18 0.417 -12.4660580607 12.0255799734 7.6210408060 # SOLV-2011-TIP3-H1-HT - 6464 2011 18 0.417 -10.9898097239 12.3204962812 7.7037940823 # SOLV-2011-TIP3-H2-HT - 6465 2012 60 -0.834 -9.2297598485 13.2925963917 7.9504642888 # SOLV-2012-TIP3-OH2-OT - 6466 2012 18 0.417 -9.0695695368 14.2310199580 7.7125225627 # SOLV-2012-TIP3-H1-HT - 6467 2012 18 0.417 -8.8123515092 12.8318961971 7.1887672459 # SOLV-2012-TIP3-H2-HT - 6468 2013 60 -0.834 -21.5791150842 12.1472350023 5.3550063155 # SOLV-2013-TIP3-OH2-OT - 6469 2013 18 0.417 -21.7512876400 11.7416610235 6.2250293028 # SOLV-2013-TIP3-H1-HT - 6470 2013 18 0.417 -20.7509421214 11.6894662479 5.0916836334 # SOLV-2013-TIP3-H2-HT - 6471 2014 60 -0.834 -19.4598871646 10.7793053712 4.4223420635 # SOLV-2014-TIP3-OH2-OT - 6472 2014 18 0.417 -19.5846210063 9.8466423337 4.7136102679 # SOLV-2014-TIP3-H1-HT - 6473 2014 18 0.417 -18.5499495215 10.9537187994 4.7436099621 # SOLV-2014-TIP3-H2-HT - 6474 2015 60 -0.834 -16.8288315037 11.1149019463 5.3355532702 # SOLV-2015-TIP3-OH2-OT - 6475 2015 18 0.417 -16.7187804319 10.1735032395 5.0961602231 # SOLV-2015-TIP3-H1-HT - 6476 2015 18 0.417 -16.4938655667 11.0883502128 6.2529351278 # SOLV-2015-TIP3-H2-HT - 6477 2016 60 -0.834 -13.4823314195 -3.0506389237 4.6306796078 # SOLV-2016-TIP3-OH2-OT - 6478 2016 18 0.417 -14.2260455755 -3.6749445635 4.6784545593 # SOLV-2016-TIP3-H1-HT - 6479 2016 18 0.417 -12.9216796356 -3.4394449252 3.9408363769 # SOLV-2016-TIP3-H2-HT - 6480 2017 60 -0.834 -8.4921024947 -5.0518932881 4.0792611168 # SOLV-2017-TIP3-OH2-OT - 6481 2017 18 0.417 -8.1154385376 -4.2488222475 4.4667199259 # SOLV-2017-TIP3-H1-HT - 6482 2017 18 0.417 -9.3538079572 -4.7185727479 3.7575024545 # SOLV-2017-TIP3-H2-HT - 6483 2018 60 -0.834 -21.1109904511 -4.5556957114 1.8749488004 # SOLV-2018-TIP3-OH2-OT - 6484 2018 18 0.417 -21.9667170073 -4.7168803741 1.4551571091 # SOLV-2018-TIP3-H1-HT - 6485 2018 18 0.417 -20.6936767544 -5.4448519944 1.7901193546 # SOLV-2018-TIP3-H2-HT - 6486 2019 60 -0.834 -22.1550109797 -4.5697049510 -2.2464529561 # SOLV-2019-TIP3-OH2-OT - 6487 2019 18 0.417 -21.6353495091 -4.1469999558 -2.9526323815 # SOLV-2019-TIP3-H1-HT - 6488 2019 18 0.417 -22.3389927453 -3.8125443542 -1.6645395733 # SOLV-2019-TIP3-H2-HT - 6489 2020 60 -0.834 -16.3806614879 -4.7780101206 1.9626065616 # SOLV-2020-TIP3-OH2-OT - 6490 2020 18 0.417 -16.0672019233 -3.8901826914 1.7424675374 # SOLV-2020-TIP3-H1-HT - 6491 2020 18 0.417 -16.3768570053 -4.7299124943 2.9281312263 # SOLV-2020-TIP3-H2-HT - 6492 2021 60 -0.834 -11.1385108307 -4.5663534450 3.3096845483 # SOLV-2021-TIP3-OH2-OT - 6493 2021 18 0.417 -11.2846932884 -4.5287502791 2.3578414550 # SOLV-2021-TIP3-H1-HT - 6494 2021 18 0.417 -11.4393875808 -5.4667934888 3.5474207536 # SOLV-2021-TIP3-H2-HT - 6495 2022 60 -0.834 -9.6461722650 -4.5636347141 -0.7429623531 # SOLV-2022-TIP3-OH2-OT - 6496 2022 18 0.417 -10.4102931008 -3.9883539327 -0.8412826506 # SOLV-2022-TIP3-H1-HT - 6497 2022 18 0.417 -10.0649114158 -5.4261391308 -0.5573090400 # SOLV-2022-TIP3-H2-HT - 6498 2023 60 -0.834 -21.7702627020 11.6191852777 -1.6229539532 # SOLV-2023-TIP3-OH2-OT - 6499 2023 18 0.417 -22.7009161688 11.3210255501 -1.7133775202 # SOLV-2023-TIP3-H1-HT - 6500 2023 18 0.417 -21.8689448860 12.5722948198 -1.8658817632 # SOLV-2023-TIP3-H2-HT - 6501 2024 60 -0.834 -20.1989025930 -2.8910050652 -3.7476950198 # SOLV-2024-TIP3-OH2-OT - 6502 2024 18 0.417 -19.6328117554 -3.4751216182 -4.2880321245 # SOLV-2024-TIP3-H1-HT - 6503 2024 18 0.417 -19.5582919669 -2.5386505713 -3.0945458261 # SOLV-2024-TIP3-H2-HT - 6504 2025 60 -0.834 -15.5397499476 -2.1487169072 -1.0984135686 # SOLV-2025-TIP3-OH2-OT - 6505 2025 18 0.417 -15.0405156788 -2.8107314897 -0.5993471447 # SOLV-2025-TIP3-H1-HT - 6506 2025 18 0.417 -14.9922906450 -1.3763655176 -0.9175271786 # SOLV-2025-TIP3-H2-HT - 6507 2026 60 -0.834 -13.4997171353 12.4853148753 -2.9250597508 # SOLV-2026-TIP3-OH2-OT - 6508 2026 18 0.417 -12.5427466418 12.6576054882 -3.0527400672 # SOLV-2026-TIP3-H1-HT - 6509 2026 18 0.417 -13.6662396254 11.9357435680 -3.7281491367 # SOLV-2026-TIP3-H2-HT - 6510 2027 60 -0.834 -6.7975357447 12.3031726210 -0.0490240311 # SOLV-2027-TIP3-OH2-OT - 6511 2027 18 0.417 -6.9574512057 11.4030202178 -0.4219389043 # SOLV-2027-TIP3-H1-HT - 6512 2027 18 0.417 -6.9365634443 12.8563237346 -0.8454929374 # SOLV-2027-TIP3-H2-HT - 6513 2028 60 -0.834 -21.0914299918 -3.6910335850 11.4594301365 # SOLV-2028-TIP3-OH2-OT - 6514 2028 18 0.417 -21.6654727675 -4.4400558883 11.7489018679 # SOLV-2028-TIP3-H1-HT - 6515 2028 18 0.417 -20.2634291575 -3.9744507161 11.9023959798 # SOLV-2028-TIP3-H2-HT - 6516 2029 60 -0.834 -19.1121726305 -4.5906609506 13.1850987064 # SOLV-2029-TIP3-OH2-OT - 6517 2029 18 0.417 -18.2343111446 -4.9427492593 12.9685556479 # SOLV-2029-TIP3-H1-HT - 6518 2029 18 0.417 -19.5176928725 -5.3581872945 13.6423302862 # SOLV-2029-TIP3-H2-HT - 6519 2030 60 -0.834 -20.4228241870 12.2626063850 -4.3992539843 # SOLV-2030-TIP3-OH2-OT - 6520 2030 18 0.417 -20.7227797421 11.9621750588 -3.5272652889 # SOLV-2030-TIP3-H1-HT - 6521 2030 18 0.417 -19.6423119661 11.6763332807 -4.5466055616 # SOLV-2030-TIP3-H2-HT - 6522 2031 60 -0.834 -10.5263065592 -5.0649445901 13.2667858895 # SOLV-2031-TIP3-OH2-OT - 6523 2031 18 0.417 -10.6386752665 -5.5615087198 14.1079329519 # SOLV-2031-TIP3-H1-HT - 6524 2031 18 0.417 -9.5732088202 -5.2166060951 13.0840918801 # SOLV-2031-TIP3-H2-HT - 6525 2032 60 -0.834 -7.8089473094 10.8548585468 11.9899093396 # SOLV-2032-TIP3-OH2-OT - 6526 2032 18 0.417 -8.4180445379 10.8565990251 11.2229406927 # SOLV-2032-TIP3-H1-HT - 6527 2032 18 0.417 -7.8145772562 11.8049461509 12.2222926166 # SOLV-2032-TIP3-H2-HT - 6528 2033 60 -0.834 9.8649447061 7.2665428263 3.8780489682 # SOLV-2033-TIP3-OH2-OT - 6529 2033 18 0.417 9.0703007229 6.8069031652 4.1724746817 # SOLV-2033-TIP3-H1-HT - 6530 2033 18 0.417 10.0173848921 7.8996976675 4.6062451447 # SOLV-2033-TIP3-H2-HT - 6531 2034 60 -0.834 6.8465888545 12.0544947056 4.1829774692 # SOLV-2034-TIP3-OH2-OT - 6532 2034 18 0.417 7.3394056097 11.4702057183 3.5575221080 # SOLV-2034-TIP3-H1-HT - 6533 2034 18 0.417 6.3050858641 11.4030564659 4.6389957520 # SOLV-2034-TIP3-H2-HT - 6534 2035 60 -0.834 12.9428145294 -1.9983344817 6.7407548501 # SOLV-2035-TIP3-OH2-OT - 6535 2035 18 0.417 13.2041751016 -1.2905991634 7.3615065915 # SOLV-2035-TIP3-H1-HT - 6536 2035 18 0.417 13.4287442449 -1.7390584588 5.9381878489 # SOLV-2035-TIP3-H2-HT - 6537 2036 60 -0.834 7.0410903814 0.7834872868 5.8087546569 # SOLV-2036-TIP3-OH2-OT - 6538 2036 18 0.417 7.7724788902 0.1900095367 5.9968945293 # SOLV-2036-TIP3-H1-HT - 6539 2036 18 0.417 7.4241445925 1.3727887690 5.1399854549 # SOLV-2036-TIP3-H2-HT - 6540 2037 60 -0.834 13.4664872913 -0.3719830186 8.9795364603 # SOLV-2037-TIP3-OH2-OT - 6541 2037 18 0.417 12.7375343762 0.2301720258 8.7135517959 # SOLV-2037-TIP3-H1-HT - 6542 2037 18 0.417 13.4114988198 -0.3068050383 9.9429145414 # SOLV-2037-TIP3-H2-HT - 6543 2038 60 -0.834 9.6590148813 -1.8429669577 3.9967390188 # SOLV-2038-TIP3-OH2-OT - 6544 2038 18 0.417 9.3469171968 -1.7958694909 4.9090390314 # SOLV-2038-TIP3-H1-HT - 6545 2038 18 0.417 10.3100132219 -1.1228290677 3.9798490360 # SOLV-2038-TIP3-H2-HT - 6546 2039 60 -0.834 -3.7440909351 7.5554141263 -0.3477272319 # SOLV-2039-TIP3-OH2-OT - 6547 2039 18 0.417 -3.8136755184 7.8490715224 -1.2597068606 # SOLV-2039-TIP3-H1-HT - 6548 2039 18 0.417 -2.8521362355 7.8883426448 -0.1139942877 # SOLV-2039-TIP3-H2-HT - 6549 2040 60 -0.834 10.0440072937 9.1277199510 6.0198479720 # SOLV-2040-TIP3-OH2-OT - 6550 2040 18 0.417 9.0658943129 9.1305241456 6.1578800737 # SOLV-2040-TIP3-H1-HT - 6551 2040 18 0.417 10.1921899503 10.0647576476 5.7801274682 # SOLV-2040-TIP3-H2-HT - 6552 2041 60 -0.834 10.4148869653 -2.9670888686 7.6344447544 # SOLV-2041-TIP3-OH2-OT - 6553 2041 18 0.417 9.6689438611 -2.5262350458 7.1793192782 # SOLV-2041-TIP3-H1-HT - 6554 2041 18 0.417 11.1860879000 -2.6216526001 7.1365287070 # SOLV-2041-TIP3-H2-HT - 6555 2042 60 -0.834 8.3678393157 10.6112309850 2.4703532080 # SOLV-2042-TIP3-OH2-OT - 6556 2042 18 0.417 8.7910363374 9.8391852806 2.0538906509 # SOLV-2042-TIP3-H1-HT - 6557 2042 18 0.417 8.9710272302 11.3260574264 2.1730200679 # SOLV-2042-TIP3-H2-HT - 6558 2043 60 -0.834 9.9575245198 8.4921031778 1.3736110007 # SOLV-2043-TIP3-OH2-OT - 6559 2043 18 0.417 9.5725595110 7.7688737510 0.8654788091 # SOLV-2043-TIP3-H1-HT - 6560 2043 18 0.417 10.0574026754 8.0850568064 2.2589509919 # SOLV-2043-TIP3-H2-HT - 6561 2044 60 -0.834 11.1462389355 7.0067376565 9.6208167637 # SOLV-2044-TIP3-OH2-OT - 6562 2044 18 0.417 11.0104000760 6.4454558346 8.8255658141 # SOLV-2044-TIP3-H1-HT - 6563 2044 18 0.417 11.1867034370 7.8995601750 9.2090692105 # SOLV-2044-TIP3-H2-HT - 6564 2045 60 -0.834 12.8859691243 3.6172291406 7.9197659588 # SOLV-2045-TIP3-OH2-OT - 6565 2045 18 0.417 12.1372728199 4.2516483346 7.8327343463 # SOLV-2045-TIP3-H1-HT - 6566 2045 18 0.417 13.4027736450 3.8678808905 7.1205794169 # SOLV-2045-TIP3-H2-HT - 6567 2046 60 -0.834 9.0135499723 2.2496606036 9.7313002200 # SOLV-2046-TIP3-OH2-OT - 6568 2046 18 0.417 8.8543440371 3.0153060816 10.3158293115 # SOLV-2046-TIP3-H1-HT - 6569 2046 18 0.417 8.3148239024 2.4206237304 9.0486019915 # SOLV-2046-TIP3-H2-HT - 6570 2047 60 -0.834 7.4455000541 9.1932022774 6.7068074826 # SOLV-2047-TIP3-OH2-OT - 6571 2047 18 0.417 7.1796212795 9.8416289161 7.3781043807 # SOLV-2047-TIP3-H1-HT - 6572 2047 18 0.417 7.1194072313 8.3458665489 7.0826915267 # SOLV-2047-TIP3-H2-HT - 6573 2048 60 -0.834 2.0181324597 8.1219473643 10.6044341004 # SOLV-2048-TIP3-OH2-OT - 6574 2048 18 0.417 1.4076878380 8.7435752071 11.0633629096 # SOLV-2048-TIP3-H1-HT - 6575 2048 18 0.417 1.5294219653 7.9843678585 9.7816385996 # SOLV-2048-TIP3-H2-HT - 6576 2049 60 -0.834 -1.1946735726 3.8490951481 10.3395272620 # SOLV-2049-TIP3-OH2-OT - 6577 2049 18 0.417 -1.0931647981 4.7425430259 10.7227825662 # SOLV-2049-TIP3-H1-HT - 6578 2049 18 0.417 -2.0863313865 3.9191166739 9.9459058438 # SOLV-2049-TIP3-H2-HT - 6579 2050 60 -0.834 0.0826190782 9.8449308635 11.4518336950 # SOLV-2050-TIP3-OH2-OT - 6580 2050 18 0.417 0.1005069076 10.1789079328 10.5244601285 # SOLV-2050-TIP3-H1-HT - 6581 2050 18 0.417 -0.8827947729 9.7906725885 11.6297010146 # SOLV-2050-TIP3-H2-HT - 6582 2051 60 -0.834 11.8591773894 -4.9957014375 -2.0531140776 # SOLV-2051-TIP3-OH2-OT - 6583 2051 18 0.417 10.9557467840 -4.7537219868 -1.7581336743 # SOLV-2051-TIP3-H1-HT - 6584 2051 18 0.417 12.3028544561 -4.1322412371 -2.0169218654 # SOLV-2051-TIP3-H2-HT - 6585 2052 60 -0.834 12.7329564438 9.5112106779 -3.7020341325 # SOLV-2052-TIP3-OH2-OT - 6586 2052 18 0.417 12.9891230489 10.4497187893 -3.5661549682 # SOLV-2052-TIP3-H1-HT - 6587 2052 18 0.417 13.6119796097 9.0783624206 -3.6850065338 # SOLV-2052-TIP3-H2-HT - 6588 2053 60 -0.834 -4.3770701200 6.3738612592 8.7351677424 # SOLV-2053-TIP3-OH2-OT - 6589 2053 18 0.417 -4.7760005823 6.3340605564 7.8457762353 # SOLV-2053-TIP3-H1-HT - 6590 2053 18 0.417 -4.1928592403 5.4326368629 8.9406448789 # SOLV-2053-TIP3-H2-HT - 6591 2054 60 -0.834 13.7686864383 9.9819061192 11.5962572233 # SOLV-2054-TIP3-OH2-OT - 6592 2054 18 0.417 13.5878242128 9.0278334405 11.4692523627 # SOLV-2054-TIP3-H1-HT - 6593 2054 18 0.417 12.8564116657 10.2882788050 11.8088792952 # SOLV-2054-TIP3-H2-HT - 6594 2055 60 -0.834 4.5254697064 9.1601438835 10.1814681368 # SOLV-2055-TIP3-OH2-OT - 6595 2055 18 0.417 4.4776084373 10.0433767162 10.6081023833 # SOLV-2055-TIP3-H1-HT - 6596 2055 18 0.417 3.6248253648 8.8207543825 10.3790660613 # SOLV-2055-TIP3-H2-HT - 6597 2056 60 -0.834 5.5984388166 13.2173119833 -0.2383593044 # SOLV-2056-TIP3-OH2-OT - 6598 2056 18 0.417 5.0815519144 12.9627234870 -1.0246572290 # SOLV-2056-TIP3-H1-HT - 6599 2056 18 0.417 5.0389534350 13.8826308275 0.1896339897 # SOLV-2056-TIP3-H2-HT - 6600 2057 60 -0.834 7.9809220603 12.2887010259 -3.2616591204 # SOLV-2057-TIP3-OH2-OT - 6601 2057 18 0.417 8.4772990611 11.5181033382 -3.6074670703 # SOLV-2057-TIP3-H1-HT - 6602 2057 18 0.417 8.0659156596 12.1451938180 -2.2940988694 # SOLV-2057-TIP3-H2-HT - 6603 2058 60 -0.834 7.9911842326 12.0394366288 -0.5065643440 # SOLV-2058-TIP3-OH2-OT - 6604 2058 18 0.417 7.0953338045 12.4108424100 -0.3164251863 # SOLV-2058-TIP3-H1-HT - 6605 2058 18 0.417 7.8787698955 11.1500204237 -0.1378040455 # SOLV-2058-TIP3-H2-HT - 6606 2059 60 -0.834 10.7498037462 1.2043731203 11.7118499860 # SOLV-2059-TIP3-OH2-OT - 6607 2059 18 0.417 10.0915712122 1.5603303556 11.0835580815 # SOLV-2059-TIP3-H1-HT - 6608 2059 18 0.417 10.7673935223 0.2629984198 11.4494755513 # SOLV-2059-TIP3-H2-HT - 6609 2060 60 -0.834 -2.3122312194 8.0195250537 9.6298656757 # SOLV-2060-TIP3-OH2-OT - 6610 2060 18 0.417 -1.8509950800 7.4881630471 10.2999892269 # SOLV-2060-TIP3-H1-HT - 6611 2060 18 0.417 -3.0015656236 7.4088107437 9.3136153091 # SOLV-2060-TIP3-H2-HT - 6612 2061 60 -0.834 5.2953849009 -4.5670985918 9.2900138510 # SOLV-2061-TIP3-OH2-OT - 6613 2061 18 0.417 5.9600615400 -5.0193102673 9.8603390624 # SOLV-2061-TIP3-H1-HT - 6614 2061 18 0.417 4.5837762432 -4.4183213102 9.9370676866 # SOLV-2061-TIP3-H2-HT - 6615 2062 60 -0.834 8.2717098284 -0.4781507666 9.8266697308 # SOLV-2062-TIP3-OH2-OT - 6616 2062 18 0.417 7.5959654549 -0.5567671193 10.5371964204 # SOLV-2062-TIP3-H1-HT - 6617 2062 18 0.417 8.3315087046 0.4873256954 9.6997167733 # SOLV-2062-TIP3-H2-HT - 6618 2063 60 -0.834 5.2998189303 1.7822259867 12.0530389505 # SOLV-2063-TIP3-OH2-OT - 6619 2063 18 0.417 4.7707660119 1.0249286481 12.3820122690 # SOLV-2063-TIP3-H1-HT - 6620 2063 18 0.417 6.1468511319 1.6312583700 12.5169741301 # SOLV-2063-TIP3-H2-HT - 6621 2064 60 -0.834 -1.5427414385 1.2216799360 8.4522389925 # SOLV-2064-TIP3-OH2-OT - 6622 2064 18 0.417 -1.2327749708 1.6378298391 9.2633629464 # SOLV-2064-TIP3-H1-HT - 6623 2064 18 0.417 -1.9861760787 0.4098147077 8.7556118499 # SOLV-2064-TIP3-H2-HT - 6624 2065 60 -0.834 6.8860547784 2.4143072181 8.0829640453 # SOLV-2065-TIP3-OH2-OT - 6625 2065 18 0.417 6.8088682279 2.0035453831 7.1996216151 # SOLV-2065-TIP3-H1-HT - 6626 2065 18 0.417 6.0862654406 2.0526891105 8.5123846906 # SOLV-2065-TIP3-H2-HT - 6627 2066 60 -0.834 8.1167255239 -1.9681175977 6.2464333072 # SOLV-2066-TIP3-OH2-OT - 6628 2066 18 0.417 7.5073897854 -1.9695365538 7.0258136482 # SOLV-2066-TIP3-H1-HT - 6629 2066 18 0.417 7.4820248634 -1.8201401427 5.5368033172 # SOLV-2066-TIP3-H2-HT - 6630 2067 60 -0.834 11.0720233209 13.5644734096 12.5475476729 # SOLV-2067-TIP3-OH2-OT - 6631 2067 18 0.417 11.2912580300 13.9814685826 11.6948940843 # SOLV-2067-TIP3-H1-HT - 6632 2067 18 0.417 11.8384220399 13.8243285667 13.0945282151 # SOLV-2067-TIP3-H2-HT - 6633 2068 60 -0.834 -1.3127792259 6.2182395533 11.8078241738 # SOLV-2068-TIP3-OH2-OT - 6634 2068 18 0.417 -0.6462094387 6.2744987615 12.5176896690 # SOLV-2068-TIP3-H1-HT - 6635 2068 18 0.417 -2.1367317551 6.3008131488 12.3249009653 # SOLV-2068-TIP3-H2-HT - 6636 2069 60 -0.834 10.8725895134 5.4053324007 7.3935583825 # SOLV-2069-TIP3-OH2-OT - 6637 2069 18 0.417 11.3250685386 6.0071935504 6.7710257992 # SOLV-2069-TIP3-H1-HT - 6638 2069 18 0.417 10.0496458430 5.1889168349 6.8959646891 # SOLV-2069-TIP3-H2-HT - 6639 2070 60 -0.834 5.0688258234 6.4074035183 9.9320546291 # SOLV-2070-TIP3-OH2-OT - 6640 2070 18 0.417 5.2952103971 6.1747787491 10.8380726798 # SOLV-2070-TIP3-H1-HT - 6641 2070 18 0.417 4.8690706753 7.3602761772 10.0024360725 # SOLV-2070-TIP3-H2-HT - 6642 2071 60 -0.834 -3.9605225078 3.8927240866 9.8920272489 # SOLV-2071-TIP3-OH2-OT - 6643 2071 18 0.417 -3.9549513155 3.5610868689 10.8108208899 # SOLV-2071-TIP3-H1-HT - 6644 2071 18 0.417 -4.6277147622 3.3143972439 9.4867407248 # SOLV-2071-TIP3-H2-HT - 6645 2072 60 -0.834 3.0630817482 3.5683848791 12.0712463304 # SOLV-2072-TIP3-OH2-OT - 6646 2072 18 0.417 2.5236385159 3.2932820556 11.3062585803 # SOLV-2072-TIP3-H1-HT - 6647 2072 18 0.417 3.9150556258 3.1356084874 11.8698734906 # SOLV-2072-TIP3-H2-HT - 6648 2073 60 -0.834 7.3644631070 8.9897088207 10.0511667072 # SOLV-2073-TIP3-OH2-OT - 6649 2073 18 0.417 6.4049451194 9.0621308074 9.9031807311 # SOLV-2073-TIP3-H1-HT - 6650 2073 18 0.417 7.4176326883 9.2363697904 10.9965831673 # SOLV-2073-TIP3-H2-HT - 6651 2074 60 -0.834 13.3417417648 1.0899345525 -2.3608375456 # SOLV-2074-TIP3-OH2-OT - 6652 2074 18 0.417 12.4162856506 0.8630932183 -2.5852334963 # SOLV-2074-TIP3-H1-HT - 6653 2074 18 0.417 13.2876788650 2.0757779269 -2.3930508170 # SOLV-2074-TIP3-H2-HT - 6654 2075 60 -0.834 13.4007475926 7.2029202401 11.1433636261 # SOLV-2075-TIP3-OH2-OT - 6655 2075 18 0.417 12.4614495169 7.2331113607 10.8588156836 # SOLV-2075-TIP3-H1-HT - 6656 2075 18 0.417 13.8142042932 6.9524691258 10.2870069555 # SOLV-2075-TIP3-H2-HT - 6657 2076 60 -0.834 11.7330139730 9.8394277734 -1.0288116954 # SOLV-2076-TIP3-OH2-OT - 6658 2076 18 0.417 11.0993904395 9.2275407637 -0.6272039471 # SOLV-2076-TIP3-H1-HT - 6659 2076 18 0.417 11.8263273107 9.5079024312 -1.9383063669 # SOLV-2076-TIP3-H2-HT - 6660 2077 60 -0.834 8.6943443882 4.5921002970 5.8071467289 # SOLV-2077-TIP3-OH2-OT - 6661 2077 18 0.417 7.8381965923 4.8090609411 5.4153308949 # SOLV-2077-TIP3-H1-HT - 6662 2077 18 0.417 8.8848685768 3.7411331907 5.3629917153 # SOLV-2077-TIP3-H2-HT - 6663 2078 60 -0.834 3.2409819335 10.7596144626 8.0032897137 # SOLV-2078-TIP3-OH2-OT - 6664 2078 18 0.417 3.8413223871 11.5063726809 7.7928838619 # SOLV-2078-TIP3-H1-HT - 6665 2078 18 0.417 3.8495841362 10.1404004104 8.4350032293 # SOLV-2078-TIP3-H2-HT - 6666 2079 60 -0.834 6.7642037914 6.7379940004 7.7654481578 # SOLV-2079-TIP3-OH2-OT - 6667 2079 18 0.417 6.0967338200 6.5511904327 8.4551563904 # SOLV-2079-TIP3-H1-HT - 6668 2079 18 0.417 7.1101871049 5.8591054383 7.5799155337 # SOLV-2079-TIP3-H2-HT - 6669 2080 60 -0.834 9.2101214798 7.7664331846 -3.2522909966 # SOLV-2080-TIP3-OH2-OT - 6670 2080 18 0.417 9.4174752107 6.9659414575 -2.7423018321 # SOLV-2080-TIP3-H1-HT - 6671 2080 18 0.417 8.2606868420 7.8473823703 -3.0664194508 # SOLV-2080-TIP3-H2-HT - 6672 2081 60 -0.834 9.4265093267 11.2024904431 9.8284270624 # SOLV-2081-TIP3-OH2-OT - 6673 2081 18 0.417 8.5794720281 10.8012723184 9.5466931775 # SOLV-2081-TIP3-H1-HT - 6674 2081 18 0.417 9.4720105979 11.9839642990 9.2352656717 # SOLV-2081-TIP3-H2-HT - 6675 2082 60 -0.834 13.6006344273 12.0756181751 -3.1771274943 # SOLV-2082-TIP3-OH2-OT - 6676 2082 18 0.417 14.2733592815 12.6619161387 -3.5796557846 # SOLV-2082-TIP3-H1-HT - 6677 2082 18 0.417 12.8723925120 12.7042990271 -2.9908892606 # SOLV-2082-TIP3-H2-HT - 6678 2083 60 -0.834 -2.7373814385 -1.2396506389 9.3794819069 # SOLV-2083-TIP3-OH2-OT - 6679 2083 18 0.417 -3.6748305632 -1.1266292730 9.1300225676 # SOLV-2083-TIP3-H1-HT - 6680 2083 18 0.417 -2.7736153916 -1.9973500722 9.9708920660 # SOLV-2083-TIP3-H2-HT - 6681 2084 60 -0.834 -2.7251980928 10.4692758163 7.9426279225 # SOLV-2084-TIP3-OH2-OT - 6682 2084 18 0.417 -2.6960377145 9.5284196933 8.1748887029 # SOLV-2084-TIP3-H1-HT - 6683 2084 18 0.417 -2.0610871752 10.8195698883 8.5466823346 # SOLV-2084-TIP3-H2-HT - 6684 2085 60 -0.834 3.0863613613 8.6690210231 -4.7473434516 # SOLV-2085-TIP3-OH2-OT - 6685 2085 18 0.417 2.8914136806 7.7937607373 -5.1321053370 # SOLV-2085-TIP3-H1-HT - 6686 2085 18 0.417 3.1431580965 8.4679481744 -3.8008860812 # SOLV-2085-TIP3-H2-HT - 6687 2086 60 -0.834 6.4598019465 -2.0957186293 8.3647768633 # SOLV-2086-TIP3-OH2-OT - 6688 2086 18 0.417 7.0034997901 -1.6436234094 9.0373629092 # SOLV-2086-TIP3-H1-HT - 6689 2086 18 0.417 6.0607336772 -2.8325734141 8.8556222118 # SOLV-2086-TIP3-H2-HT - 6690 2087 60 -0.834 4.9537712545 1.0099598381 9.4248919290 # SOLV-2087-TIP3-OH2-OT - 6691 2087 18 0.417 5.0998852635 1.2670921826 10.3582823397 # SOLV-2087-TIP3-H1-HT - 6692 2087 18 0.417 5.0084877120 0.0479626714 9.4593732979 # SOLV-2087-TIP3-H2-HT - 6693 2088 60 -0.834 10.7815713616 -1.2937839581 10.3711195511 # SOLV-2088-TIP3-OH2-OT - 6694 2088 18 0.417 9.8264263060 -1.1143458877 10.2169929398 # SOLV-2088-TIP3-H1-HT - 6695 2088 18 0.417 11.0094646544 -1.6726669674 9.5105225292 # SOLV-2088-TIP3-H2-HT - 6696 2089 60 -0.834 9.2189674543 2.1237160819 4.5294146179 # SOLV-2089-TIP3-OH2-OT - 6697 2089 18 0.417 9.3763551887 2.0337234093 3.5850350172 # SOLV-2089-TIP3-H1-HT - 6698 2089 18 0.417 9.9066548141 1.5297847462 4.9041848337 # SOLV-2089-TIP3-H2-HT - 6699 2090 60 -0.834 10.7099661368 11.8598651755 5.9505973928 # SOLV-2090-TIP3-OH2-OT - 6700 2090 18 0.417 10.5600767274 12.5655420063 5.2807749607 # SOLV-2090-TIP3-H1-HT - 6701 2090 18 0.417 11.6900403401 11.8489257714 5.9933084211 # SOLV-2090-TIP3-H2-HT - 6702 2091 60 -0.834 -3.5459365235 12.6771615952 12.4462615693 # SOLV-2091-TIP3-OH2-OT - 6703 2091 18 0.417 -2.8528654904 12.4574429186 13.1135570935 # SOLV-2091-TIP3-H1-HT - 6704 2091 18 0.417 -3.7727778379 11.7872891213 12.1340593409 # SOLV-2091-TIP3-H2-HT - 6705 2092 60 -0.834 0.6462504205 10.9941487567 13.8404893065 # SOLV-2092-TIP3-OH2-OT - 6706 2092 18 0.417 1.5502372175 10.7171411601 14.0356422842 # SOLV-2092-TIP3-H1-HT - 6707 2092 18 0.417 0.5079926038 10.5661653144 12.9666337316 # SOLV-2092-TIP3-H2-HT - 6708 2093 60 -0.834 4.9385076847 10.6512375623 -4.9226085071 # SOLV-2093-TIP3-OH2-OT - 6709 2093 18 0.417 4.2234564571 9.9764031418 -4.8609101376 # SOLV-2093-TIP3-H1-HT - 6710 2093 18 0.417 5.7218827352 10.0840351944 -4.8630924328 # SOLV-2093-TIP3-H2-HT - 6711 2094 60 -0.834 7.2745585702 9.6214435403 12.7211163676 # SOLV-2094-TIP3-OH2-OT - 6712 2094 18 0.417 7.0864024472 8.7683162065 13.1746278242 # SOLV-2094-TIP3-H1-HT - 6713 2094 18 0.417 8.0471175926 9.9468888853 13.2265499827 # SOLV-2094-TIP3-H2-HT - 6714 2095 60 -0.834 9.4049331963 10.2229451670 -4.5152377173 # SOLV-2095-TIP3-OH2-OT - 6715 2095 18 0.417 9.4689932904 9.3910856029 -3.9988082576 # SOLV-2095-TIP3-H1-HT - 6716 2095 18 0.417 10.2450161176 10.2236885143 -5.0028176438 # SOLV-2095-TIP3-H2-HT - 6717 2096 60 -0.834 -3.7580971830 6.2534590460 13.1564975143 # SOLV-2096-TIP3-OH2-OT - 6718 2096 18 0.417 -3.7188814789 5.2839127272 13.0270715014 # SOLV-2096-TIP3-H1-HT - 6719 2096 18 0.417 -4.4680207925 6.5101013989 12.5297507561 # SOLV-2096-TIP3-H2-HT - 6720 2097 60 -0.834 2.7014483391 6.3749245833 12.6419852633 # SOLV-2097-TIP3-OH2-OT - 6721 2097 18 0.417 2.5511241806 6.8378046980 11.7896792773 # SOLV-2097-TIP3-H1-HT - 6722 2097 18 0.417 2.9513971349 5.4750611051 12.3495344035 # SOLV-2097-TIP3-H2-HT - 6723 2098 60 -0.834 6.2269906666 7.6068377019 -4.5594555743 # SOLV-2098-TIP3-OH2-OT - 6724 2098 18 0.417 5.8103732195 7.5078309801 -3.6907910572 # SOLV-2098-TIP3-H1-HT - 6725 2098 18 0.417 6.2659888230 6.6680687205 -4.8507129267 # SOLV-2098-TIP3-H2-HT - 6726 2099 60 -0.834 8.5511977347 6.3188798384 10.3384926784 # SOLV-2099-TIP3-OH2-OT - 6727 2099 18 0.417 9.4408771143 6.6692247587 10.1476227258 # SOLV-2099-TIP3-H1-HT - 6728 2099 18 0.417 7.9968307710 7.0321207783 9.9692153768 # SOLV-2099-TIP3-H2-HT - 6729 2100 60 -0.834 -3.0338696908 3.5610137522 12.6955940300 # SOLV-2100-TIP3-OH2-OT - 6730 2100 18 0.417 -2.1568364619 3.3888982241 12.3255374932 # SOLV-2100-TIP3-H1-HT - 6731 2100 18 0.417 -2.8719195596 3.5087668645 13.6629944853 # SOLV-2100-TIP3-H2-HT - 6732 2101 60 -0.834 1.1805562360 2.4659917163 10.0857558212 # SOLV-2101-TIP3-OH2-OT - 6733 2101 18 0.417 0.3769482930 3.0267767110 10.0443096671 # SOLV-2101-TIP3-H1-HT - 6734 2101 18 0.417 1.7614899848 2.9280882854 9.4324711310 # SOLV-2101-TIP3-H2-HT - 6735 2102 60 -0.834 6.1449922242 4.9031507276 13.3404740600 # SOLV-2102-TIP3-OH2-OT - 6736 2102 18 0.417 6.8272551139 4.4307991066 12.8449059603 # SOLV-2102-TIP3-H1-HT - 6737 2102 18 0.417 5.7797943446 4.1990438657 13.9056549574 # SOLV-2102-TIP3-H2-HT - 6738 2103 60 -0.834 12.4034954481 4.9102470680 -4.9131890042 # SOLV-2103-TIP3-OH2-OT - 6739 2103 18 0.417 11.5279109650 4.5321484727 -4.7584153825 # SOLV-2103-TIP3-H1-HT - 6740 2103 18 0.417 12.1782203366 5.8698880070 -4.8685683523 # SOLV-2103-TIP3-H2-HT - 6741 2104 60 -0.834 1.5863062939 -0.0156978794 11.0198042344 # SOLV-2104-TIP3-OH2-OT - 6742 2104 18 0.417 1.3727457691 -0.5200685760 10.2266580772 # SOLV-2104-TIP3-H1-HT - 6743 2104 18 0.417 1.5277680302 0.9063782204 10.6674016746 # SOLV-2104-TIP3-H2-HT - 6744 2105 60 -0.834 3.1674603016 3.7037824504 8.7973124080 # SOLV-2105-TIP3-OH2-OT - 6745 2105 18 0.417 3.7136508289 2.9731224095 8.4870471620 # SOLV-2105-TIP3-H1-HT - 6746 2105 18 0.417 3.5845228227 4.4699179100 8.3847820806 # SOLV-2105-TIP3-H2-HT - 6747 2106 60 -0.834 7.5887066015 1.2855191751 13.5809241474 # SOLV-2106-TIP3-OH2-OT - 6748 2106 18 0.417 7.9101684392 0.3772983310 13.6859940720 # SOLV-2106-TIP3-H1-HT - 6749 2106 18 0.417 8.4115019105 1.7720464083 13.4184677852 # SOLV-2106-TIP3-H2-HT - 6750 2107 60 -0.834 8.9820978018 4.1723147124 11.9018666057 # SOLV-2107-TIP3-OH2-OT - 6751 2107 18 0.417 8.6941564714 4.9702921199 11.3931621343 # SOLV-2107-TIP3-H1-HT - 6752 2107 18 0.417 9.9546519166 4.2550666578 11.7981986323 # SOLV-2107-TIP3-H2-HT - 6753 2108 60 -0.834 -0.0876207242 0.4837531134 13.2365365414 # SOLV-2108-TIP3-OH2-OT - 6754 2108 18 0.417 -0.9145961432 0.0068910261 13.0294564526 # SOLV-2108-TIP3-H1-HT - 6755 2108 18 0.417 0.3747121599 0.4701444333 12.3758004616 # SOLV-2108-TIP3-H2-HT - 6756 2109 60 -0.834 3.8356494314 -0.4637618388 12.5632821699 # SOLV-2109-TIP3-OH2-OT - 6757 2109 18 0.417 3.3533337278 -0.7197534560 13.3746325847 # SOLV-2109-TIP3-H1-HT - 6758 2109 18 0.417 3.0693534848 -0.3339576926 11.9630837633 # SOLV-2109-TIP3-H2-HT - 6759 2110 60 -0.834 6.3768571279 -1.1513773050 11.6081975185 # SOLV-2110-TIP3-OH2-OT - 6760 2110 18 0.417 5.4970936156 -1.0540353513 12.0260024815 # SOLV-2110-TIP3-H1-HT - 6761 2110 18 0.417 6.8909754440 -1.6088285609 12.3038595540 # SOLV-2110-TIP3-H2-HT - 6762 2111 60 -0.834 8.1601357005 -2.2613739814 13.5101182432 # SOLV-2111-TIP3-OH2-OT - 6763 2111 18 0.417 8.1455558993 -3.2389422218 13.4254065704 # SOLV-2111-TIP3-H1-HT - 6764 2111 18 0.417 7.8781639118 -2.1303744062 14.4399059529 # SOLV-2111-TIP3-H2-HT - 6765 2112 60 -0.834 -2.1547858458 -1.4205411418 12.8087646210 # SOLV-2112-TIP3-OH2-OT - 6766 2112 18 0.417 -2.1450503694 -2.2485344306 12.2961677617 # SOLV-2112-TIP3-H1-HT - 6767 2112 18 0.417 -2.0371587096 -1.7655669063 13.7197634078 # SOLV-2112-TIP3-H2-HT - 6768 2113 60 -0.834 3.0139823095 -4.9071084841 11.3385015837 # SOLV-2113-TIP3-OH2-OT - 6769 2113 18 0.417 3.5481122924 -5.7295343202 11.4231223106 # SOLV-2113-TIP3-H1-HT - 6770 2113 18 0.417 2.1812973132 -5.2521745366 11.0083081994 # SOLV-2113-TIP3-H2-HT - 6771 2114 60 -0.834 3.1254394133 -3.6123923078 13.8399254160 # SOLV-2114-TIP3-OH2-OT - 6772 2114 18 0.417 3.1203624536 -3.9067199078 12.9074190518 # SOLV-2114-TIP3-H1-HT - 6773 2114 18 0.417 2.5685825109 -2.8026130078 13.8091696927 # SOLV-2114-TIP3-H2-HT - 6774 2115 60 -0.834 2.2752451422 13.4618823782 -3.6759759713 # SOLV-2115-TIP3-OH2-OT - 6775 2115 18 0.417 2.9490511786 12.9775772587 -3.1704272846 # SOLV-2115-TIP3-H1-HT - 6776 2115 18 0.417 2.8304145468 14.1737421386 -4.0389021718 # SOLV-2115-TIP3-H2-HT - 6777 2116 60 -0.834 -4.8024470825 13.2615264219 1.5487299825 # SOLV-2116-TIP3-OH2-OT - 6778 2116 18 0.417 -5.4669792507 13.0219488454 0.8633582544 # SOLV-2116-TIP3-H1-HT - 6779 2116 18 0.417 -4.4644705616 12.3912885206 1.7733162928 # SOLV-2116-TIP3-H2-HT - 6780 2117 60 -0.834 13.4200175219 11.9530078150 6.4312135937 # SOLV-2117-TIP3-OH2-OT - 6781 2117 18 0.417 13.4049540381 12.1687894122 7.3806955990 # SOLV-2117-TIP3-H1-HT - 6782 2117 18 0.417 14.2201848545 12.4159402546 6.1285606089 # SOLV-2117-TIP3-H2-HT - 6783 2118 60 -0.834 12.8202356018 11.7666767412 9.2340649576 # SOLV-2118-TIP3-OH2-OT - 6784 2118 18 0.417 12.2451334226 11.0537424833 8.8869377889 # SOLV-2118-TIP3-H1-HT - 6785 2118 18 0.417 13.3607105861 11.2619081543 9.8594836400 # SOLV-2118-TIP3-H2-HT - 6786 2119 60 -0.834 11.3535572856 7.4706779506 14.0132498488 # SOLV-2119-TIP3-OH2-OT - 6787 2119 18 0.417 10.4955280845 7.5732079709 14.4718068696 # SOLV-2119-TIP3-H1-HT - 6788 2119 18 0.417 11.8389838554 8.2491849648 14.3555880209 # SOLV-2119-TIP3-H2-HT - 6789 2120 60 -0.834 13.1049711432 5.6145308164 -0.7176686912 # SOLV-2120-TIP3-OH2-OT - 6790 2120 18 0.417 13.7811042230 6.3007192372 -0.5945681784 # SOLV-2120-TIP3-H1-HT - 6791 2120 18 0.417 13.1108680223 5.1229391948 0.1185653540 # SOLV-2120-TIP3-H2-HT - 6792 2121 60 -0.834 13.0759236759 3.7178799205 1.4009044083 # SOLV-2121-TIP3-OH2-OT - 6793 2121 18 0.417 12.2032408202 3.9118565116 1.7627918336 # SOLV-2121-TIP3-H1-HT - 6794 2121 18 0.417 13.6624669228 3.8177918887 2.1779986397 # SOLV-2121-TIP3-H2-HT - 6795 2122 60 -0.834 13.1661270786 6.8271167388 6.4388987678 # SOLV-2122-TIP3-OH2-OT - 6796 2122 18 0.417 13.6404660276 6.1579693769 5.9148569571 # SOLV-2122-TIP3-H1-HT - 6797 2122 18 0.417 13.3935530401 7.6586616565 5.9686125789 # SOLV-2122-TIP3-H2-HT - 6798 2123 60 -0.834 11.2269888255 9.5345302161 8.5217636371 # SOLV-2123-TIP3-OH2-OT - 6799 2123 18 0.417 10.4749548644 10.0050281095 8.9326717995 # SOLV-2123-TIP3-H1-HT - 6800 2123 18 0.417 10.8889673162 9.3740897015 7.6118122124 # SOLV-2123-TIP3-H2-HT - 6801 2124 60 -0.834 13.3515738308 3.7584349982 -2.6380671645 # SOLV-2124-TIP3-OH2-OT - 6802 2124 18 0.417 12.9151931793 4.1823552825 -3.4092940603 # SOLV-2124-TIP3-H1-HT - 6803 2124 18 0.417 13.0458592822 4.3831003388 -1.9362394858 # SOLV-2124-TIP3-H2-HT - 6804 2125 60 -0.834 11.7165080486 4.4604667357 11.6304645133 # SOLV-2125-TIP3-OH2-OT - 6805 2125 18 0.417 12.3482941030 3.7451177513 11.4156467319 # SOLV-2125-TIP3-H1-HT - 6806 2125 18 0.417 11.9801398076 5.1704731980 11.0274072243 # SOLV-2125-TIP3-H2-HT - 6807 2126 60 -0.834 13.2869494092 2.1803874014 11.4257375456 # SOLV-2126-TIP3-OH2-OT - 6808 2126 18 0.417 12.3659203823 1.8540081739 11.5325443742 # SOLV-2126-TIP3-H1-HT - 6809 2126 18 0.417 13.7742919195 1.3768840625 11.7094912860 # SOLV-2126-TIP3-H2-HT - 6810 2127 60 -0.834 11.0303735677 0.3864826230 5.5898493609 # SOLV-2127-TIP3-OH2-OT - 6811 2127 18 0.417 11.9858730374 0.5110525716 5.4017453935 # SOLV-2127-TIP3-H1-HT - 6812 2127 18 0.417 11.0372255206 0.5795677647 6.5456351593 # SOLV-2127-TIP3-H2-HT - 6813 2128 60 -0.834 11.3551787777 1.3289734054 8.2606637074 # SOLV-2128-TIP3-OH2-OT - 6814 2128 18 0.417 10.5401879518 1.6600009918 8.6847687395 # SOLV-2128-TIP3-H1-HT - 6815 2128 18 0.417 11.8572851959 2.1624423714 8.1337137553 # SOLV-2128-TIP3-H2-HT - 6816 2129 60 -0.834 -4.4839191289 -0.2305965027 11.9045881449 # SOLV-2129-TIP3-OH2-OT - 6817 2129 18 0.417 -3.5897821299 -0.5002092484 12.2005093214 # SOLV-2129-TIP3-H1-HT - 6818 2129 18 0.417 -4.9520625523 -1.0893870442 11.9658227920 # SOLV-2129-TIP3-H2-HT - 6819 2130 60 -0.834 13.5575298801 -4.4384300822 13.5841055966 # SOLV-2130-TIP3-OH2-OT - 6820 2130 18 0.417 14.1596755062 -5.0917392008 13.1639381250 # SOLV-2130-TIP3-H1-HT - 6821 2130 18 0.417 13.5298753308 -3.7325951519 12.9031570019 # SOLV-2130-TIP3-H2-HT - 6822 2131 60 -0.834 11.5962738015 -2.9071823150 0.1894963234 # SOLV-2131-TIP3-OH2-OT - 6823 2131 18 0.417 11.5224695825 -3.1137153035 1.1363539008 # SOLV-2131-TIP3-H1-HT - 6824 2131 18 0.417 10.7634850442 -3.2866752428 -0.1543682237 # SOLV-2131-TIP3-H2-HT - 6825 2132 60 -0.834 12.9311781247 -2.5796660398 11.6779663401 # SOLV-2132-TIP3-OH2-OT - 6826 2132 18 0.417 12.0945761924 -2.0710463973 11.7134282881 # SOLV-2132-TIP3-H1-HT - 6827 2132 18 0.417 12.7176794085 -3.1929616625 10.9460181829 # SOLV-2132-TIP3-H2-HT - 6828 2133 60 -0.834 13.3909959840 -2.5188207089 -3.0626473168 # SOLV-2133-TIP3-OH2-OT - 6829 2133 18 0.417 13.6147127893 -3.2393409972 -3.6917870711 # SOLV-2133-TIP3-H1-HT - 6830 2133 18 0.417 12.7125619302 -2.0245913978 -3.5505052688 # SOLV-2133-TIP3-H2-HT - 6831 2134 60 -0.834 10.1946211924 12.5454175819 1.9085956109 # SOLV-2134-TIP3-OH2-OT - 6832 2134 18 0.417 10.8318209525 12.4162902863 1.1766638299 # SOLV-2134-TIP3-H1-HT - 6833 2134 18 0.417 10.7479670601 12.9732445197 2.5710988695 # SOLV-2134-TIP3-H2-HT - 6834 2135 60 -0.834 -2.5192830264 9.7107840418 12.3353169407 # SOLV-2135-TIP3-OH2-OT - 6835 2135 18 0.417 -3.3543032975 9.6573964263 11.8344873515 # SOLV-2135-TIP3-H1-HT - 6836 2135 18 0.417 -2.7593416980 9.2986778475 13.1726981309 # SOLV-2135-TIP3-H2-HT - 6837 2136 60 -0.834 0.5798633807 10.6798140223 8.9068643284 # SOLV-2136-TIP3-OH2-OT - 6838 2136 18 0.417 0.4097461355 11.5818590191 8.5645880765 # SOLV-2136-TIP3-H1-HT - 6839 2136 18 0.417 1.4773819628 10.5528881636 8.5406487775 # SOLV-2136-TIP3-H2-HT - 6840 2137 60 -0.834 4.5154363969 11.6422778750 11.4054171628 # SOLV-2137-TIP3-OH2-OT - 6841 2137 18 0.417 4.6688416822 11.3670230617 12.3335727058 # SOLV-2137-TIP3-H1-HT - 6842 2137 18 0.417 5.3390953620 12.1433979959 11.2233806417 # SOLV-2137-TIP3-H2-HT - 6843 2138 60 -0.834 6.7976775144 13.1261848117 10.9966269019 # SOLV-2138-TIP3-OH2-OT - 6844 2138 18 0.417 7.4658508431 12.6344892919 10.4972272320 # SOLV-2138-TIP3-H1-HT - 6845 2138 18 0.417 7.3075799333 13.4214484853 11.7806937072 # SOLV-2138-TIP3-H2-HT - 6846 2139 60 -0.834 12.0357734775 -4.5515089831 9.8761109422 # SOLV-2139-TIP3-OH2-OT - 6847 2139 18 0.417 11.2826828703 -4.4489326360 9.2674184062 # SOLV-2139-TIP3-H1-HT - 6848 2139 18 0.417 12.3157929709 -5.4752167291 9.6708747354 # SOLV-2139-TIP3-H2-HT - 6849 2140 60 -0.834 -2.2322960157 13.6277116794 8.7082287920 # SOLV-2140-TIP3-OH2-OT - 6850 2140 18 0.417 -3.0420028479 14.0515768712 8.3497335069 # SOLV-2140-TIP3-H1-HT - 6851 2140 18 0.417 -2.2553813787 13.9400089695 9.6188097851 # SOLV-2140-TIP3-H2-HT - 6852 2141 60 -0.834 0.3289847124 13.1941872825 7.9009274591 # SOLV-2141-TIP3-OH2-OT - 6853 2141 18 0.417 -0.6233989535 13.3619917815 8.0903101972 # SOLV-2141-TIP3-H1-HT - 6854 2141 18 0.417 0.4197527440 13.6054780207 7.0175056659 # SOLV-2141-TIP3-H2-HT - 6855 2142 60 -0.834 4.8784731021 12.8066729069 7.0826156336 # SOLV-2142-TIP3-OH2-OT - 6856 2142 18 0.417 4.4324984926 13.1864869247 6.2993448587 # SOLV-2142-TIP3-H1-HT - 6857 2142 18 0.417 4.9979293987 13.6018683107 7.6367465730 # SOLV-2142-TIP3-H2-HT - 6858 2143 60 -0.834 7.2023845497 11.7000090535 8.0837672293 # SOLV-2143-TIP3-OH2-OT - 6859 2143 18 0.417 6.3590944315 11.9922030480 7.6789063609 # SOLV-2143-TIP3-H1-HT - 6860 2143 18 0.417 7.8300215634 12.2887450791 7.6413892443 # SOLV-2143-TIP3-H2-HT - 6861 2144 60 -0.834 9.7386273733 13.3296155223 8.0489393465 # SOLV-2144-TIP3-OH2-OT - 6862 2144 18 0.417 9.8102604803 14.2570246939 7.7434213724 # SOLV-2144-TIP3-H1-HT - 6863 2144 18 0.417 10.0702920460 12.8452392962 7.2594779455 # SOLV-2144-TIP3-H2-HT - 6864 2145 60 -0.834 -2.7738584509 12.1829636145 5.7624431989 # SOLV-2145-TIP3-OH2-OT - 6865 2145 18 0.417 -2.7486852620 11.7805474740 6.6590429477 # SOLV-2145-TIP3-H1-HT - 6866 2145 18 0.417 -2.4557510297 11.4271191818 5.2542584848 # SOLV-2145-TIP3-H2-HT - 6867 2146 60 -0.834 2.4100867592 11.3889688775 5.4177737364 # SOLV-2146-TIP3-OH2-OT - 6868 2146 18 0.417 2.3955513128 10.5267678423 4.9725052774 # SOLV-2146-TIP3-H1-HT - 6869 2146 18 0.417 2.5687491326 11.1173761074 6.3402646119 # SOLV-2146-TIP3-H2-HT - 6870 2147 60 -0.834 10.2005154531 -4.9010750196 4.1286862147 # SOLV-2147-TIP3-OH2-OT - 6871 2147 18 0.417 11.0658885908 -4.5609169674 3.7939968404 # SOLV-2147-TIP3-H1-HT - 6872 2147 18 0.417 9.6758805462 -4.1035780374 3.9808570557 # SOLV-2147-TIP3-H2-HT - 6873 2148 60 -0.834 12.2607008266 -3.8918411247 2.7700635246 # SOLV-2148-TIP3-OH2-OT - 6874 2148 18 0.417 12.9521618688 -4.4427966822 2.3452393469 # SOLV-2148-TIP3-H1-HT - 6875 2148 18 0.417 12.7291659637 -3.0269303475 2.8109411547 # SOLV-2148-TIP3-H2-HT - 6876 2149 60 -0.834 9.4636266986 -4.2636887326 -0.8965717911 # SOLV-2149-TIP3-OH2-OT - 6877 2149 18 0.417 8.8588083522 -4.0080457678 -1.6228025270 # SOLV-2149-TIP3-H1-HT - 6878 2149 18 0.417 8.9471164104 -4.9273606622 -0.4310888827 # SOLV-2149-TIP3-H2-HT - 6879 2150 60 -0.834 -3.5605722563 11.1753573979 -1.3877057149 # SOLV-2150-TIP3-OH2-OT - 6880 2150 18 0.417 -4.3434086621 11.4748551780 -1.8799641451 # SOLV-2150-TIP3-H1-HT - 6881 2150 18 0.417 -3.0654956337 11.9962449569 -1.2910875205 # SOLV-2150-TIP3-H2-HT - 6882 2151 60 -0.834 5.0586436675 12.6642770487 -3.0055343250 # SOLV-2151-TIP3-OH2-OT - 6883 2151 18 0.417 6.0277588421 12.7469783740 -3.0291908463 # SOLV-2151-TIP3-H1-HT - 6884 2151 18 0.417 4.9449329052 11.9177365512 -3.6270639729 # SOLV-2151-TIP3-H2-HT - 6885 2152 60 -0.834 12.1772014181 12.3131826173 -0.0227015218 # SOLV-2152-TIP3-OH2-OT - 6886 2152 18 0.417 12.0574084874 11.3971622787 -0.3734218672 # SOLV-2152-TIP3-H1-HT - 6887 2152 18 0.417 11.9850460852 12.8349395797 -0.8298276141 # SOLV-2152-TIP3-H2-HT - 6888 2153 60 -0.834 -2.3753502476 -3.9423988592 11.4495195106 # SOLV-2153-TIP3-OH2-OT - 6889 2153 18 0.417 -2.9059549401 -4.6976228732 11.7933686965 # SOLV-2153-TIP3-H1-HT - 6890 2153 18 0.417 -1.5264344840 -4.1225899886 11.9075270015 # SOLV-2153-TIP3-H2-HT - 6891 2154 60 -0.834 -0.3120929183 -4.5942766603 13.1566237813 # SOLV-2154-TIP3-OH2-OT - 6892 2154 18 0.417 0.6032172112 -4.8752417634 13.2831057118 # SOLV-2154-TIP3-H1-HT - 6893 2154 18 0.417 -0.7957222541 -5.3370554067 13.5790044604 # SOLV-2154-TIP3-H2-HT - 6894 2155 60 -0.834 8.3384292655 -5.0308537419 13.2464716831 # SOLV-2155-TIP3-OH2-OT - 6895 2155 18 0.417 8.2213237328 -5.5304493940 14.0845069370 # SOLV-2155-TIP3-H1-HT - 6896 2155 18 0.417 9.2906231663 -5.1833746890 13.0669340656 # SOLV-2155-TIP3-H2-HT - 6897 2156 60 -0.834 11.1624377502 10.8571359119 11.9744024388 # SOLV-2156-TIP3-OH2-OT - 6898 2156 18 0.417 10.5164155722 10.8315526990 11.2346222828 # SOLV-2156-TIP3-H1-HT - 6899 2156 18 0.417 11.0813622723 11.7970277188 12.2339645195 # SOLV-2156-TIP3-H2-HT - 6900 2157 60 -0.834 16.8758766944 3.5850937562 6.9468070791 # SOLV-2157-TIP3-OH2-OT - 6901 2157 18 0.417 16.8965120874 2.7437095672 7.4412552028 # SOLV-2157-TIP3-H1-HT - 6902 2157 18 0.417 17.7470022090 3.9483667453 7.1514531017 # SOLV-2157-TIP3-H2-HT - 6903 2158 60 -0.834 18.0227520888 8.2325009455 5.3527236855 # SOLV-2158-TIP3-OH2-OT - 6904 2158 18 0.417 17.7955098684 7.3222928473 5.0665965481 # SOLV-2158-TIP3-H1-HT - 6905 2158 18 0.417 18.9973163290 8.1397957180 5.4165509728 # SOLV-2158-TIP3-H2-HT - 6906 2159 60 -0.834 14.6473388970 1.5585049990 0.3901863452 # SOLV-2159-TIP3-OH2-OT - 6907 2159 18 0.417 14.0863476935 2.3060659072 0.6833116537 # SOLV-2159-TIP3-H1-HT - 6908 2159 18 0.417 14.1421292484 1.2414557203 -0.3742572290 # SOLV-2159-TIP3-H2-HT - 6909 2160 60 -0.834 15.0809883798 3.8472658934 3.2722688996 # SOLV-2160-TIP3-OH2-OT - 6910 2160 18 0.417 15.4367641005 2.9533939794 3.4802274341 # SOLV-2160-TIP3-H1-HT - 6911 2160 18 0.417 15.8305457972 4.2766319995 2.8446369862 # SOLV-2160-TIP3-H2-HT - 6912 2161 60 -0.834 23.1473618508 6.7284665955 6.0235748253 # SOLV-2161-TIP3-OH2-OT - 6913 2161 18 0.417 23.7643918887 5.9662534129 5.9230102344 # SOLV-2161-TIP3-H1-HT - 6914 2161 18 0.417 23.6910205843 7.4582485921 5.6659408202 # SOLV-2161-TIP3-H2-HT - 6915 2162 60 -0.834 19.2188606454 -1.0050176662 3.3683338211 # SOLV-2162-TIP3-OH2-OT - 6916 2162 18 0.417 19.4259142857 -0.2049349092 2.8435668319 # SOLV-2162-TIP3-H1-HT - 6917 2162 18 0.417 18.7862893730 -1.5616095209 2.6844948511 # SOLV-2162-TIP3-H2-HT - 6918 2163 60 -0.834 15.9798766623 1.3623671123 4.0115314521 # SOLV-2163-TIP3-OH2-OT - 6919 2163 18 0.417 16.5860653996 0.8858173303 4.6122162210 # SOLV-2163-TIP3-H1-HT - 6920 2163 18 0.417 16.2461217822 0.9785470710 3.1499198389 # SOLV-2163-TIP3-H2-HT - 6921 2164 60 -0.834 20.7880636421 2.7553835437 3.5266110823 # SOLV-2164-TIP3-OH2-OT - 6922 2164 18 0.417 21.5872875212 2.2210320004 3.7327345813 # SOLV-2164-TIP3-H1-HT - 6923 2164 18 0.417 20.3352376300 2.1493721910 2.9013842849 # SOLV-2164-TIP3-H2-HT - 6924 2165 60 -0.834 18.1838646941 -2.0605709546 7.4690290518 # SOLV-2165-TIP3-OH2-OT - 6925 2165 18 0.417 17.9456559788 -1.4456431546 6.7480626121 # SOLV-2165-TIP3-H1-HT - 6926 2165 18 0.417 17.4337283251 -1.9117908941 8.0797266524 # SOLV-2165-TIP3-H2-HT - 6927 2166 60 -0.834 20.9702177200 5.6838110916 7.4985559709 # SOLV-2166-TIP3-OH2-OT - 6928 2166 18 0.417 20.3859778788 6.3987269578 7.8377017092 # SOLV-2166-TIP3-H1-HT - 6929 2166 18 0.417 21.6725377762 6.2048483587 7.0594116823 # SOLV-2166-TIP3-H2-HT - 6930 2167 60 -0.834 17.7282902764 -0.2479149807 5.4480289159 # SOLV-2167-TIP3-OH2-OT - 6931 2167 18 0.417 18.3789256061 0.3116185954 5.9256694230 # SOLV-2167-TIP3-H1-HT - 6932 2167 18 0.417 18.3080314841 -0.5891446116 4.7220064952 # SOLV-2167-TIP3-H2-HT - 6933 2168 60 -0.834 19.4404823960 7.7418135531 8.6945211570 # SOLV-2168-TIP3-OH2-OT - 6934 2168 18 0.417 19.4630185539 8.6948098316 8.4726073405 # SOLV-2168-TIP3-H1-HT - 6935 2168 18 0.417 18.4730576155 7.6363005362 8.8143175307 # SOLV-2168-TIP3-H2-HT - 6936 2169 60 -0.834 15.2775745803 7.4005738347 -0.7899597069 # SOLV-2169-TIP3-OH2-OT - 6937 2169 18 0.417 14.9757198953 7.8469319108 -1.6015644731 # SOLV-2169-TIP3-H1-HT - 6938 2169 18 0.417 15.5368199739 8.1635656600 -0.2314785642 # SOLV-2169-TIP3-H2-HT - 6939 2170 60 -0.834 21.5664349780 -5.2014139609 4.7579491963 # SOLV-2170-TIP3-OH2-OT - 6940 2170 18 0.417 21.2639481928 -6.1294410595 4.8632501579 # SOLV-2170-TIP3-H1-HT - 6941 2170 18 0.417 20.8255995852 -4.7130456202 5.1726501521 # SOLV-2170-TIP3-H2-HT - 6942 2171 60 -0.834 19.3964447064 4.8446034075 2.2859947032 # SOLV-2171-TIP3-OH2-OT - 6943 2171 18 0.417 19.1712164120 4.5282963395 1.3862023617 # SOLV-2171-TIP3-H1-HT - 6944 2171 18 0.417 19.9665185239 4.1230662414 2.6220046335 # SOLV-2171-TIP3-H2-HT - 6945 2172 60 -0.834 20.6984529273 7.9452058665 5.1427530717 # SOLV-2172-TIP3-OH2-OT - 6946 2172 18 0.417 20.8738228744 8.1421310002 4.2121901192 # SOLV-2172-TIP3-H1-HT - 6947 2172 18 0.417 21.4485264195 7.3734232851 5.3849571618 # SOLV-2172-TIP3-H2-HT - 6948 2173 60 -0.834 19.7772884642 3.6264616232 6.0134792168 # SOLV-2173-TIP3-OH2-OT - 6949 2173 18 0.417 20.2228189444 3.4865159714 5.1497431427 # SOLV-2173-TIP3-H1-HT - 6950 2173 18 0.417 20.2577240641 4.3949646012 6.3831450917 # SOLV-2173-TIP3-H2-HT - 6951 2174 60 -0.834 20.8936823601 7.9623956651 11.0747852081 # SOLV-2174-TIP3-OH2-OT - 6952 2174 18 0.417 20.2731856669 8.6828156991 11.3072129742 # SOLV-2174-TIP3-H1-HT - 6953 2174 18 0.417 20.4927261092 7.6854811294 10.2241981156 # SOLV-2174-TIP3-H2-HT - 6954 2175 60 -0.834 17.6934873992 3.9784496291 10.1683481267 # SOLV-2175-TIP3-OH2-OT - 6955 2175 18 0.417 17.7371741106 4.8003684248 10.6806699331 # SOLV-2175-TIP3-H1-HT - 6956 2175 18 0.417 16.7321296582 3.9411958460 9.9664605856 # SOLV-2175-TIP3-H2-HT - 6957 2176 60 -0.834 18.9202414078 9.8718461469 11.3946682278 # SOLV-2176-TIP3-OH2-OT - 6958 2176 18 0.417 18.9505904570 10.1894379836 10.4644210095 # SOLV-2176-TIP3-H1-HT - 6959 2176 18 0.417 17.9613072491 9.7471567137 11.5432002356 # SOLV-2176-TIP3-H2-HT - 6960 2177 60 -0.834 18.5449437150 4.0019386679 -0.3012029682 # SOLV-2177-TIP3-OH2-OT - 6961 2177 18 0.417 18.0473333278 4.6578812232 -0.8424471601 # SOLV-2177-TIP3-H1-HT - 6962 2177 18 0.417 17.8760190259 3.3168345355 -0.1981720071 # SOLV-2177-TIP3-H2-HT - 6963 2178 60 -0.834 14.4792558128 6.3717112129 8.7914976171 # SOLV-2178-TIP3-OH2-OT - 6964 2178 18 0.417 13.9496992662 6.5603777250 7.9812575064 # SOLV-2178-TIP3-H1-HT - 6965 2178 18 0.417 14.6188019511 5.4130725994 8.7189016361 # SOLV-2178-TIP3-H2-HT - 6966 2179 60 -0.834 14.2866370628 9.2299641865 5.4874353304 # SOLV-2179-TIP3-OH2-OT - 6967 2179 18 0.417 15.2145336033 9.1827026058 5.7552808189 # SOLV-2179-TIP3-H1-HT - 6968 2179 18 0.417 13.9684597885 9.9918333535 6.0030292469 # SOLV-2179-TIP3-H2-HT - 6969 2180 60 -0.834 23.3367857700 9.3236681175 10.7893960881 # SOLV-2180-TIP3-OH2-OT - 6970 2180 18 0.417 22.8966605599 10.1337062667 10.5252754734 # SOLV-2180-TIP3-H1-HT - 6971 2180 18 0.417 22.5975028021 8.6884611309 10.7860382511 # SOLV-2180-TIP3-H2-HT - 6972 2181 60 -0.834 23.6469324703 13.2236257707 0.1771837304 # SOLV-2181-TIP3-OH2-OT - 6973 2181 18 0.417 23.4211528373 12.9324261227 -0.7177197257 # SOLV-2181-TIP3-H1-HT - 6974 2181 18 0.417 24.1426504934 14.0409961001 -0.0051926737 # SOLV-2181-TIP3-H2-HT - 6975 2182 60 -0.834 17.4293710530 11.7192876897 1.8199261317 # SOLV-2182-TIP3-OH2-OT - 6976 2182 18 0.417 17.5175941429 11.3954378925 2.7427453656 # SOLV-2182-TIP3-H1-HT - 6977 2182 18 0.417 16.8651273376 11.0200603917 1.4300865178 # SOLV-2182-TIP3-H2-HT - 6978 2183 60 -0.834 16.7695712991 7.7313069776 9.3881438418 # SOLV-2183-TIP3-OH2-OT - 6979 2183 18 0.417 16.7638627358 7.3498083034 10.2699348843 # SOLV-2183-TIP3-H1-HT - 6980 2183 18 0.417 15.9428738219 7.3469983123 9.0227291048 # SOLV-2183-TIP3-H2-HT - 6981 2184 60 -0.834 19.3236674983 -3.9734485976 5.8445770525 # SOLV-2184-TIP3-OH2-OT - 6982 2184 18 0.417 18.5305894141 -4.0408176246 5.2701017735 # SOLV-2184-TIP3-H1-HT - 6983 2184 18 0.417 19.0403119235 -3.2429630618 6.4310158177 # SOLV-2184-TIP3-H2-HT - 6984 2185 60 -0.834 23.5592058633 -1.6388924076 -3.2831962324 # SOLV-2185-TIP3-OH2-OT - 6985 2185 18 0.417 22.9028738878 -1.8997355374 -2.6113695529 # SOLV-2185-TIP3-H1-HT - 6986 2185 18 0.417 23.3155355644 -2.2467241288 -4.0025410719 # SOLV-2185-TIP3-H2-HT - 6987 2186 60 -0.834 19.5415488921 1.0995862240 7.0134905949 # SOLV-2186-TIP3-OH2-OT - 6988 2186 18 0.417 18.8412820881 1.1820295342 7.6931548581 # SOLV-2186-TIP3-H1-HT - 6989 2186 18 0.417 19.6042643038 2.0225769793 6.6800501179 # SOLV-2186-TIP3-H2-HT - 6990 2187 60 -0.834 19.4528204270 1.1812315334 1.7026957231 # SOLV-2187-TIP3-OH2-OT - 6991 2187 18 0.417 18.4928731505 1.0005270460 1.5978091483 # SOLV-2187-TIP3-H1-HT - 6992 2187 18 0.417 19.7775848361 1.0136240642 0.7941952750 # SOLV-2187-TIP3-H2-HT - 6993 2188 60 -0.834 17.2329560359 1.2852949896 8.5595719490 # SOLV-2188-TIP3-OH2-OT - 6994 2188 18 0.417 17.1843532323 1.7364295095 9.4125704277 # SOLV-2188-TIP3-H1-HT - 6995 2188 18 0.417 16.7974772865 0.4295013667 8.7581204874 # SOLV-2188-TIP3-H2-HT - 6996 2189 60 -0.834 20.4901435446 -1.1766283256 -4.7242438174 # SOLV-2189-TIP3-OH2-OT - 6997 2189 18 0.417 20.0860754273 -1.4058901655 -3.8641979406 # SOLV-2189-TIP3-H1-HT - 6998 2189 18 0.417 19.8442261563 -0.5224943982 -5.0580459734 # SOLV-2189-TIP3-H2-HT - 6999 2190 60 -0.834 13.7939695077 -1.6864267043 2.5804158857 # SOLV-2190-TIP3-OH2-OT - 7000 2190 18 0.417 14.4512160828 -1.6019115683 3.2982228939 # SOLV-2190-TIP3-H1-HT - 7001 2190 18 0.417 14.3206190527 -1.6235972095 1.7714829461 # SOLV-2190-TIP3-H2-HT - 7002 2191 60 -0.834 21.8373013315 -1.4515947576 2.6735197767 # SOLV-2191-TIP3-OH2-OT - 7003 2191 18 0.417 20.9670841818 -1.5312903671 3.1071248890 # SOLV-2191-TIP3-H1-HT - 7004 2191 18 0.417 22.4006308250 -1.2003778284 3.4167526124 # SOLV-2191-TIP3-H2-HT - 7005 2192 60 -0.834 16.8482149514 0.3526251214 1.5548391590 # SOLV-2192-TIP3-OH2-OT - 7006 2192 18 0.417 16.0452700557 0.6740544438 1.0774151776 # SOLV-2192-TIP3-H1-HT - 7007 2192 18 0.417 16.9583776945 -0.5502258199 1.2044962914 # SOLV-2192-TIP3-H2-HT - 7008 2193 60 -0.834 20.5269968607 0.4915718460 -0.7935869477 # SOLV-2193-TIP3-OH2-OT - 7009 2193 18 0.417 21.4182229031 0.3284391018 -0.4119624864 # SOLV-2193-TIP3-H1-HT - 7010 2193 18 0.417 20.7351139834 1.0433996337 -1.5586086221 # SOLV-2193-TIP3-H2-HT - 7011 2194 60 -0.834 17.6966233649 6.3771189826 12.1472832416 # SOLV-2194-TIP3-OH2-OT - 7012 2194 18 0.417 17.4570707287 7.3157532138 12.0812969731 # SOLV-2194-TIP3-H1-HT - 7013 2194 18 0.417 16.8962658168 6.0357187776 12.5907325886 # SOLV-2194-TIP3-H2-HT - 7014 2195 60 -0.834 22.9488786226 1.1133564944 4.1245460189 # SOLV-2195-TIP3-OH2-OT - 7015 2195 18 0.417 23.8304541308 1.0915159229 3.7300325433 # SOLV-2195-TIP3-H1-HT - 7016 2195 18 0.417 23.1716902934 1.0136450804 5.0678720864 # SOLV-2195-TIP3-H2-HT - 7017 2196 60 -0.834 18.0655791910 -2.3693842482 1.2822319444 # SOLV-2196-TIP3-OH2-OT - 7018 2196 18 0.417 17.4157818778 -3.0799471651 1.4977102289 # SOLV-2196-TIP3-H1-HT - 7019 2196 18 0.417 18.7221860526 -2.8928886133 0.8058125156 # SOLV-2196-TIP3-H2-HT - 7020 2197 60 -0.834 21.9480085785 -0.2938607922 7.2194661520 # SOLV-2197-TIP3-OH2-OT - 7021 2197 18 0.417 21.1963506902 0.3122077915 7.0639633830 # SOLV-2197-TIP3-H1-HT - 7022 2197 18 0.417 22.5840434428 0.2488369723 7.7218805215 # SOLV-2197-TIP3-H2-HT - 7023 2198 60 -0.834 22.3163711855 6.6104333919 -1.2675100422 # SOLV-2198-TIP3-OH2-OT - 7024 2198 18 0.417 21.7422591410 5.9161095873 -1.6469820662 # SOLV-2198-TIP3-H1-HT - 7025 2198 18 0.417 22.0794786749 6.5549953268 -0.3162072142 # SOLV-2198-TIP3-H2-HT - 7026 2199 60 -0.834 17.8912928212 5.6160693421 4.5277245054 # SOLV-2199-TIP3-OH2-OT - 7027 2199 18 0.417 18.4505206072 5.4283963395 3.7469704895 # SOLV-2199-TIP3-H1-HT - 7028 2199 18 0.417 17.9793276712 4.8064960261 5.0452052938 # SOLV-2199-TIP3-H2-HT - 7029 2200 60 -0.834 14.9446591480 3.6221766514 9.7676309356 # SOLV-2200-TIP3-OH2-OT - 7030 2200 18 0.417 14.5083812217 3.1996534900 10.5349132299 # SOLV-2200-TIP3-H1-HT - 7031 2200 18 0.417 14.2645030835 3.4455456311 9.0874051845 # SOLV-2200-TIP3-H2-HT - 7032 2201 60 -0.834 20.0787399737 9.0298491436 1.8459551359 # SOLV-2201-TIP3-OH2-OT - 7033 2201 18 0.417 20.1777593644 9.9154471669 1.4636752388 # SOLV-2201-TIP3-H1-HT - 7034 2201 18 0.417 19.1191376313 8.9631539354 1.9313880772 # SOLV-2201-TIP3-H2-HT - 7035 2202 60 -0.834 15.9492171078 3.5296801093 -3.3413708072 # SOLV-2202-TIP3-OH2-OT - 7036 2202 18 0.417 16.4115560214 4.2196223392 -2.8242228899 # SOLV-2202-TIP3-H1-HT - 7037 2202 18 0.417 15.0198766026 3.7033542946 -3.0627080321 # SOLV-2202-TIP3-H2-HT - 7038 2203 60 -0.834 21.3136893126 6.6429084180 1.2752901972 # SOLV-2203-TIP3-OH2-OT - 7039 2203 18 0.417 20.9911913875 7.5521118555 1.4403885523 # SOLV-2203-TIP3-H1-HT - 7040 2203 18 0.417 20.6137883736 6.1161562024 1.7018002317 # SOLV-2203-TIP3-H2-HT - 7041 2204 60 -0.834 22.0881213979 10.5930693466 8.1445354458 # SOLV-2204-TIP3-OH2-OT - 7042 2204 18 0.417 22.4238628109 11.3953465459 7.6821558070 # SOLV-2204-TIP3-H1-HT - 7043 2204 18 0.417 22.9027325897 10.0819762596 8.1873711644 # SOLV-2204-TIP3-H2-HT - 7044 2205 60 -0.834 19.9894643520 11.9132072830 0.9483228667 # SOLV-2205-TIP3-OH2-OT - 7045 2205 18 0.417 19.0226919838 11.8598214625 1.1270876425 # SOLV-2205-TIP3-H1-HT - 7046 2205 18 0.417 20.1425653493 12.8596702276 1.1363313878 # SOLV-2205-TIP3-H2-HT - 7047 2206 60 -0.834 16.1368885675 -1.2604795058 9.1858938019 # SOLV-2206-TIP3-OH2-OT - 7048 2206 18 0.417 15.1976099568 -1.0497074646 9.0021621818 # SOLV-2206-TIP3-H1-HT - 7049 2206 18 0.417 16.0471558559 -2.0360923422 9.7609659875 # SOLV-2206-TIP3-H2-HT - 7050 2207 60 -0.834 16.0810113369 10.4256400478 7.6666591223 # SOLV-2207-TIP3-OH2-OT - 7051 2207 18 0.417 16.4292251100 9.6632615440 8.1553435893 # SOLV-2207-TIP3-H1-HT - 7052 2207 18 0.417 16.3469553269 11.1756550772 8.2226702418 # SOLV-2207-TIP3-H2-HT - 7053 2208 60 -0.834 21.7948503783 8.8654029778 -5.0085378480 # SOLV-2208-TIP3-OH2-OT - 7054 2208 18 0.417 21.8541818566 7.9709639308 -5.3898761955 # SOLV-2208-TIP3-H1-HT - 7055 2208 18 0.417 21.3564157708 8.6743412111 -4.1483663636 # SOLV-2208-TIP3-H2-HT - 7056 2209 60 -0.834 20.7519606709 8.4804856727 -2.5235241757 # SOLV-2209-TIP3-OH2-OT - 7057 2209 18 0.417 21.3541562679 7.8954359594 -2.0146419753 # SOLV-2209-TIP3-H1-HT - 7058 2209 18 0.417 20.8696874638 9.3404351722 -2.0674379021 # SOLV-2209-TIP3-H2-HT - 7059 2210 60 -0.834 17.0142175723 5.6069393080 -1.8929026525 # SOLV-2210-TIP3-OH2-OT - 7060 2210 18 0.417 16.3142079514 6.1127731816 -1.4210891491 # SOLV-2210-TIP3-H1-HT - 7061 2210 18 0.417 17.3988636638 6.3366593894 -2.4183738649 # SOLV-2210-TIP3-H2-HT - 7062 2211 60 -0.834 23.7647083903 10.6187194932 -1.8165439941 # SOLV-2211-TIP3-OH2-OT - 7063 2211 18 0.417 22.8006297382 10.6365818795 -1.6568568846 # SOLV-2211-TIP3-H1-HT - 7064 2211 18 0.417 23.8005740451 10.6470789456 -2.7932690715 # SOLV-2211-TIP3-H2-HT - 7065 2212 60 -0.834 22.8498831521 -0.2604838434 0.4824527196 # SOLV-2212-TIP3-OH2-OT - 7066 2212 18 0.417 23.7729015241 -0.3739017636 0.7869066032 # SOLV-2212-TIP3-H1-HT - 7067 2212 18 0.417 22.4030518709 -0.6070860294 1.2918611292 # SOLV-2212-TIP3-H2-HT - 7068 2213 60 -0.834 23.3587265130 0.9710095727 9.4282154432 # SOLV-2213-TIP3-OH2-OT - 7069 2213 18 0.417 22.6303830970 1.2103515713 10.0016532398 # SOLV-2213-TIP3-H1-HT - 7070 2213 18 0.417 23.9665939053 0.4985561270 10.0305054113 # SOLV-2213-TIP3-H2-HT - 7071 2214 60 -0.834 21.0965137537 11.0220555137 -1.4814648772 # SOLV-2214-TIP3-OH2-OT - 7072 2214 18 0.417 21.2567448968 11.8493698302 -1.9906261409 # SOLV-2214-TIP3-H1-HT - 7073 2214 18 0.417 20.5946304209 11.3651768822 -0.7167186770 # SOLV-2214-TIP3-H2-HT - 7074 2215 60 -0.834 19.5637618238 -1.7851638444 -2.2124981189 # SOLV-2215-TIP3-OH2-OT - 7075 2215 18 0.417 19.5468377957 -0.9931359846 -1.6441551477 # SOLV-2215-TIP3-H1-HT - 7076 2215 18 0.417 20.3872527572 -2.2066722537 -1.9012748079 # SOLV-2215-TIP3-H2-HT - 7077 2216 60 -0.834 17.8560845369 7.9215785115 -3.2926124603 # SOLV-2216-TIP3-OH2-OT - 7078 2216 18 0.417 18.5386650152 8.5215331067 -2.9504838653 # SOLV-2216-TIP3-H1-HT - 7079 2216 18 0.417 18.3902291563 7.4132258407 -3.9375484082 # SOLV-2216-TIP3-H2-HT - 7080 2217 60 -0.834 16.8841854198 -4.2153923026 4.6073710303 # SOLV-2217-TIP3-OH2-OT - 7081 2217 18 0.417 16.7852801452 -4.3179987476 3.6350190343 # SOLV-2217-TIP3-H1-HT - 7082 2217 18 0.417 16.5065739587 -5.0578394025 4.9314468518 # SOLV-2217-TIP3-H2-HT - 7083 2218 60 -0.834 15.7830739241 9.7371937659 0.7328582406 # SOLV-2218-TIP3-OH2-OT - 7084 2218 18 0.417 15.1039860200 9.9047193580 1.4048196839 # SOLV-2218-TIP3-H1-HT - 7085 2218 18 0.417 15.5533352908 10.4066396704 0.0385144116 # SOLV-2218-TIP3-H2-HT - 7086 2219 60 -0.834 15.2593263739 12.6640598788 12.3977333113 # SOLV-2219-TIP3-OH2-OT - 7087 2219 18 0.417 15.9273928393 12.4170436648 13.0796041815 # SOLV-2219-TIP3-H1-HT - 7088 2219 18 0.417 14.8930007154 11.8007151600 12.1488320892 # SOLV-2219-TIP3-H2-HT - 7089 2220 60 -0.834 19.4230647492 10.8898546569 13.8858804323 # SOLV-2220-TIP3-OH2-OT - 7090 2220 18 0.417 20.3555382677 10.6584146677 14.0447678628 # SOLV-2220-TIP3-H1-HT - 7091 2220 18 0.417 19.3222305242 10.5837321898 12.9605955637 # SOLV-2220-TIP3-H2-HT - 7092 2221 60 -0.834 24.0137753175 10.4404017849 -4.6600853315 # SOLV-2221-TIP3-OH2-OT - 7093 2221 18 0.417 23.1958483428 9.9219238384 -4.8119451872 # SOLV-2221-TIP3-H1-HT - 7094 2221 18 0.417 24.6686085282 9.7154725247 -4.5320538504 # SOLV-2221-TIP3-H2-HT - 7095 2222 60 -0.834 15.0582653568 6.2337295581 13.1428865455 # SOLV-2222-TIP3-OH2-OT - 7096 2222 18 0.417 15.0546516853 5.2671897656 12.9905897598 # SOLV-2222-TIP3-H1-HT - 7097 2222 18 0.417 14.3706062260 6.5409216294 12.5116726350 # SOLV-2222-TIP3-H2-HT - 7098 2223 60 -0.834 19.4762887142 6.2000510104 -4.6899825897 # SOLV-2223-TIP3-OH2-OT - 7099 2223 18 0.417 19.7864571265 5.7727368201 -3.8679431179 # SOLV-2223-TIP3-H1-HT - 7100 2223 18 0.417 20.3076057199 6.2412974036 -5.1962819479 # SOLV-2223-TIP3-H2-HT - 7101 2224 60 -0.834 16.0618560512 3.6706046463 12.8493942699 # SOLV-2224-TIP3-OH2-OT - 7102 2224 18 0.417 16.3512675357 2.8076754123 12.5425051387 # SOLV-2224-TIP3-H1-HT - 7103 2224 18 0.417 16.0363544008 3.5675602917 13.8232074481 # SOLV-2224-TIP3-H2-HT - 7104 2225 60 -0.834 20.5044636214 4.7010432717 -2.3458930651 # SOLV-2225-TIP3-OH2-OT - 7105 2225 18 0.417 19.9446366167 4.3044855437 -1.6544124448 # SOLV-2225-TIP3-H1-HT - 7106 2225 18 0.417 20.7931322928 3.9182493002 -2.8644452934 # SOLV-2225-TIP3-H2-HT - 7107 2226 60 -0.834 19.9985569006 2.3945351576 10.0012345003 # SOLV-2226-TIP3-OH2-OT - 7108 2226 18 0.417 19.2270287855 2.9939529037 9.9505164146 # SOLV-2226-TIP3-H1-HT - 7109 2226 18 0.417 20.7142802872 2.9462642157 9.6141855407 # SOLV-2226-TIP3-H2-HT - 7110 2227 60 -0.834 21.5332188236 2.7116197773 -3.9711530325 # SOLV-2227-TIP3-OH2-OT - 7111 2227 18 0.417 21.3334698546 2.9591232080 -4.8964726565 # SOLV-2227-TIP3-H1-HT - 7112 2227 18 0.417 22.3946426640 2.3059420042 -4.0762384173 # SOLV-2227-TIP3-H2-HT - 7113 2228 60 -0.834 20.4409027139 -0.0929573024 10.9548686814 # SOLV-2228-TIP3-OH2-OT - 7114 2228 18 0.417 20.4904429126 -0.7860681738 10.2589724709 # SOLV-2228-TIP3-H1-HT - 7115 2228 18 0.417 20.2510990174 0.7166158471 10.4247276253 # SOLV-2228-TIP3-H2-HT - 7116 2229 60 -0.834 20.5573831907 -1.9152690665 8.8446487256 # SOLV-2229-TIP3-OH2-OT - 7117 2229 18 0.417 21.1127815057 -1.4410323716 8.1819861882 # SOLV-2229-TIP3-H1-HT - 7118 2229 18 0.417 19.7071566905 -1.9756917442 8.3570673893 # SOLV-2229-TIP3-H2-HT - 7119 2230 60 -0.834 22.1662882470 3.6370041793 8.9370696942 # SOLV-2230-TIP3-OH2-OT - 7120 2230 18 0.417 22.5199399157 3.0599498315 8.2454293785 # SOLV-2230-TIP3-H1-HT - 7121 2230 18 0.417 21.8163776418 4.3955540667 8.4245044081 # SOLV-2230-TIP3-H2-HT - 7122 2231 60 -0.834 18.8425575434 0.5854725051 13.0955660957 # SOLV-2231-TIP3-OH2-OT - 7123 2231 18 0.417 18.0376851793 0.0360877670 12.9702486185 # SOLV-2231-TIP3-H1-HT - 7124 2231 18 0.417 19.3107705330 0.4259856236 12.2470177411 # SOLV-2231-TIP3-H2-HT - 7125 2232 60 -0.834 21.5880543845 -4.4578713133 9.0506889755 # SOLV-2232-TIP3-OH2-OT - 7126 2232 18 0.417 21.1872573004 -3.5643096280 8.9860679361 # SOLV-2232-TIP3-H1-HT - 7127 2232 18 0.417 20.9001060012 -5.0051077920 8.6192882153 # SOLV-2232-TIP3-H2-HT - 7128 2233 60 -0.834 22.4555799439 0.1712633557 12.7354723439 # SOLV-2233-TIP3-OH2-OT - 7129 2233 18 0.417 22.1150410995 -0.3982671970 13.4512658665 # SOLV-2233-TIP3-H1-HT - 7130 2233 18 0.417 21.7414780385 0.0322903879 12.0715459830 # SOLV-2233-TIP3-H2-HT - 7131 2234 60 -0.834 16.8258519810 -1.3272183419 12.8263517415 # SOLV-2234-TIP3-OH2-OT - 7132 2234 18 0.417 16.7894504079 -2.1241184204 12.2573314255 # SOLV-2234-TIP3-H1-HT - 7133 2234 18 0.417 16.9000204343 -1.7563629205 13.7079485230 # SOLV-2234-TIP3-H2-HT - 7134 2235 60 -0.834 21.5246988321 -5.0498542633 11.7528570431 # SOLV-2235-TIP3-OH2-OT - 7135 2235 18 0.417 21.9818634649 -5.8964117605 11.7003317078 # SOLV-2235-TIP3-H1-HT - 7136 2235 18 0.417 21.5298484593 -4.7855650063 10.8076070799 # SOLV-2235-TIP3-H2-HT - 7137 2236 60 -0.834 22.0189531510 -3.5212108510 13.9801028678 # SOLV-2236-TIP3-OH2-OT - 7138 2236 18 0.417 21.8996318362 -4.0322263817 13.1475780822 # SOLV-2236-TIP3-H1-HT - 7139 2236 18 0.417 21.3784121833 -2.7919158447 13.8505073920 # SOLV-2236-TIP3-H2-HT - 7140 2237 60 -0.834 21.9269198736 13.3119332465 -2.7845435301 # SOLV-2237-TIP3-OH2-OT - 7141 2237 18 0.417 22.6413115781 13.5669456043 -3.3893104889 # SOLV-2237-TIP3-H1-HT - 7142 2237 18 0.417 21.1937288469 13.7547771188 -3.2337817775 # SOLV-2237-TIP3-H2-HT - 7143 2238 60 -0.834 15.1368955416 8.1281553749 -3.6629553306 # SOLV-2238-TIP3-OH2-OT - 7144 2238 18 0.417 16.1042948662 8.1328302106 -3.5035961540 # SOLV-2238-TIP3-H1-HT - 7145 2238 18 0.417 15.0579147796 7.4119910484 -4.3267295087 # SOLV-2238-TIP3-H2-HT - 7146 2239 60 -0.834 14.0891732897 13.3160754344 1.6255928513 # SOLV-2239-TIP3-OH2-OT - 7147 2239 18 0.417 13.4857939192 12.9709618318 0.9275628200 # SOLV-2239-TIP3-H1-HT - 7148 2239 18 0.417 14.2841017941 12.4883611123 2.1082295768 # SOLV-2239-TIP3-H2-HT - 7149 2240 60 -0.834 14.6434243947 11.0783799446 3.2015981149 # SOLV-2240-TIP3-OH2-OT - 7150 2240 18 0.417 14.1520734582 10.4131516371 3.7121954966 # SOLV-2240-TIP3-H1-HT - 7151 2240 18 0.417 15.1078039015 11.5430414850 3.9207781834 # SOLV-2240-TIP3-H2-HT - 7152 2241 60 -0.834 14.5078969538 4.3900667125 5.8821800118 # SOLV-2241-TIP3-OH2-OT - 7153 2241 18 0.417 14.6340969559 4.2793628472 4.9142454676 # SOLV-2241-TIP3-H1-HT - 7154 2241 18 0.417 15.4233554346 4.2124463128 6.2004645719 # SOLV-2241-TIP3-H2-HT - 7155 2242 60 -0.834 14.4201764231 -0.2348303245 12.0503817270 # SOLV-2242-TIP3-OH2-OT - 7156 2242 18 0.417 15.3142735835 -0.5363929533 12.3115673673 # SOLV-2242-TIP3-H1-HT - 7157 2242 18 0.417 13.9371365373 -1.0871434508 12.0576777028 # SOLV-2242-TIP3-H2-HT - 7158 2243 60 -0.834 15.4730194438 -1.8261568373 4.8095503826 # SOLV-2243-TIP3-OH2-OT - 7159 2243 18 0.417 15.9438356858 -2.6854307534 4.8190012960 # SOLV-2243-TIP3-H1-HT - 7160 2243 18 0.417 16.1769766415 -1.2220282808 5.1012396978 # SOLV-2243-TIP3-H2-HT - 7161 2244 60 -0.834 13.6925837077 1.0515143042 5.6440601394 # SOLV-2244-TIP3-OH2-OT - 7162 2244 18 0.417 14.3870875224 1.0426381424 4.9573592657 # SOLV-2244-TIP3-H1-HT - 7163 2244 18 0.417 13.9419662856 1.8306316790 6.1519765207 # SOLV-2244-TIP3-H2-HT - 7164 2245 60 -0.834 14.1941247730 -2.2690311584 -0.4710998660 # SOLV-2245-TIP3-OH2-OT - 7165 2245 18 0.417 13.3088804925 -2.3892009898 -0.0670061471 # SOLV-2245-TIP3-H1-HT - 7166 2245 18 0.417 13.9247841748 -2.2164199994 -1.4112410381 # SOLV-2245-TIP3-H2-HT - 7167 2246 60 -0.834 14.2766745160 -3.9024021213 8.2379942913 # SOLV-2246-TIP3-OH2-OT - 7168 2246 18 0.417 13.5196138022 -4.0577615667 8.8241763938 # SOLV-2246-TIP3-H1-HT - 7169 2246 18 0.417 13.8641577640 -3.3354630756 7.5549326852 # SOLV-2246-TIP3-H2-HT - 7170 2247 60 -0.834 16.3539476496 9.1475007331 12.3341841206 # SOLV-2247-TIP3-OH2-OT - 7171 2247 18 0.417 15.5303873358 9.4467819422 11.8992370328 # SOLV-2247-TIP3-H1-HT - 7172 2247 18 0.417 16.0806660877 9.1988352407 13.2621446304 # SOLV-2247-TIP3-H2-HT - 7173 2248 60 -0.834 19.4311593897 10.5587073310 8.7202491295 # SOLV-2248-TIP3-OH2-OT - 7174 2248 18 0.417 19.2234133035 11.4385273451 8.3347721352 # SOLV-2248-TIP3-H1-HT - 7175 2248 18 0.417 20.3954355097 10.5404052152 8.5229208962 # SOLV-2248-TIP3-H2-HT - 7176 2249 60 -0.834 16.4978129185 13.3298920139 8.7035431612 # SOLV-2249-TIP3-OH2-OT - 7177 2249 18 0.417 15.7063969501 13.8017173037 8.3570492565 # SOLV-2249-TIP3-H1-HT - 7178 2249 18 0.417 16.7198945774 13.9039265372 9.4443949307 # SOLV-2249-TIP3-H2-HT - 7179 2250 60 -0.834 19.2050809731 13.1253036908 7.6564541090 # SOLV-2250-TIP3-OH2-OT - 7180 2250 18 0.417 18.2842738382 13.4123758099 7.8022360644 # SOLV-2250-TIP3-H1-HT - 7181 2250 18 0.417 19.4274034948 13.5513220697 6.8074112235 # SOLV-2250-TIP3-H2-HT - 7182 2251 60 -0.834 23.4768309720 12.5249061849 6.8486031263 # SOLV-2251-TIP3-OH2-OT - 7183 2251 18 0.417 22.8427277088 12.9216537960 6.2100663889 # SOLV-2251-TIP3-H1-HT - 7184 2251 18 0.417 23.8775919279 13.3420459504 7.2008059773 # SOLV-2251-TIP3-H2-HT - 7185 2252 60 -0.834 16.0778984493 12.0913443959 5.4513227955 # SOLV-2252-TIP3-OH2-OT - 7186 2252 18 0.417 16.0459770445 11.5290909509 6.2549239869 # SOLV-2252-TIP3-H1-HT - 7187 2252 18 0.417 16.9022910485 11.7400544208 5.0481479080 # SOLV-2252-TIP3-H2-HT - 7188 2253 60 -0.834 18.0899925732 10.7101703150 4.2899530550 # SOLV-2253-TIP3-OH2-OT - 7189 2253 18 0.417 17.9462982201 9.8018294380 4.6465613557 # SOLV-2253-TIP3-H1-HT - 7190 2253 18 0.417 19.0582087913 10.7943601647 4.4022676686 # SOLV-2253-TIP3-H2-HT - 7191 2254 60 -0.834 20.9230295315 10.7713298653 4.5649489144 # SOLV-2254-TIP3-OH2-OT - 7192 2254 18 0.417 21.0123505004 10.1731531844 5.3180696261 # SOLV-2254-TIP3-H1-HT - 7193 2254 18 0.417 21.0416027765 11.6606505090 4.9721324040 # SOLV-2254-TIP3-H2-HT - 7194 2255 60 -0.834 16.5556955909 -4.5258934302 1.8936224768 # SOLV-2255-TIP3-OH2-OT - 7195 2255 18 0.417 15.6315988429 -4.7367747287 1.6259398502 # SOLV-2255-TIP3-H1-HT - 7196 2255 18 0.417 16.9658561126 -5.4134936071 1.7834892207 # SOLV-2255-TIP3-H2-HT - 7197 2256 60 -0.834 15.5523433602 -4.5812130305 -2.0094291800 # SOLV-2256-TIP3-OH2-OT - 7198 2256 18 0.417 15.9668209252 -4.0402833507 -2.6967575688 # SOLV-2256-TIP3-H1-HT - 7199 2256 18 0.417 15.1338121338 -3.9161874002 -1.4421139887 # SOLV-2256-TIP3-H2-HT - 7200 2257 60 -0.834 21.2206635972 -4.7430485404 1.9520635207 # SOLV-2257-TIP3-OH2-OT - 7201 2257 18 0.417 22.1066781592 -4.9629071339 1.6289828123 # SOLV-2257-TIP3-H1-HT - 7202 2257 18 0.417 21.3652101220 -4.6790591096 2.9162008799 # SOLV-2257-TIP3-H2-HT - 7203 2258 60 -0.834 15.4234159494 11.6414207724 -1.1795457736 # SOLV-2258-TIP3-OH2-OT - 7204 2258 18 0.417 14.6776966836 11.6236387291 -1.8168855081 # SOLV-2258-TIP3-H1-HT - 7205 2258 18 0.417 15.9059480675 12.4068458063 -1.5049184882 # SOLV-2258-TIP3-H2-HT - 7206 2259 60 -0.834 17.4578344640 -2.7271713140 -3.7816756406 # SOLV-2259-TIP3-OH2-OT - 7207 2259 18 0.417 17.9389982139 -3.3979717788 -4.3120414796 # SOLV-2259-TIP3-H1-HT - 7208 2259 18 0.417 18.1387880794 -2.4775927590 -3.1227962727 # SOLV-2259-TIP3-H2-HT - 7209 2260 60 -0.834 22.0810813699 -2.5249615102 -1.0375667832 # SOLV-2260-TIP3-OH2-OT - 7210 2260 18 0.417 21.9000508647 -3.2824984244 -0.4519849506 # SOLV-2260-TIP3-H1-HT - 7211 2260 18 0.417 22.2086091053 -1.7898976432 -0.4072142275 # SOLV-2260-TIP3-H2-HT - 7212 2261 60 -0.834 16.5165820708 -3.8065399726 11.5478507096 # SOLV-2261-TIP3-OH2-OT - 7213 2261 18 0.417 15.9772676357 -4.5817837365 11.8111777306 # SOLV-2261-TIP3-H1-HT - 7214 2261 18 0.417 17.3633054337 -4.0395410065 11.9829426397 # SOLV-2261-TIP3-H2-HT - 7215 2262 60 -0.834 18.6261735797 -4.5515376537 13.1684906945 # SOLV-2262-TIP3-OH2-OT - 7216 2262 18 0.417 19.4887513659 -4.8753655342 12.8570560130 # SOLV-2262-TIP3-H1-HT - 7217 2262 18 0.417 18.2476400920 -5.3601214323 13.5727110819 # SOLV-2262-TIP3-H2-HT - 7218 2263 60 -0.834 -12.2196358180 23.7632780557 1.6093070328 # SOLV-2263-TIP3-OH2-OT - 7219 2263 18 0.417 -12.7744252712 24.5695256563 1.6251993047 # SOLV-2263-TIP3-H1-HT - 7220 2263 18 0.417 -12.6981863597 23.2752945736 0.9055312798 # SOLV-2263-TIP3-H2-HT - 7221 2264 60 -0.834 -12.6001158069 22.8079046801 5.3425894111 # SOLV-2264-TIP3-OH2-OT - 7222 2264 18 0.417 -12.8034794654 22.5603051648 6.2704534290 # SOLV-2264-TIP3-H1-HT - 7223 2264 18 0.417 -13.1799337278 22.1778018817 4.8829191431 # SOLV-2264-TIP3-H2-HT - 7224 2265 60 -0.834 -20.8778056097 22.4972004839 6.7938882646 # SOLV-2265-TIP3-OH2-OT - 7225 2265 18 0.417 -20.9006922911 21.6298583491 7.2356624616 # SOLV-2265-TIP3-H1-HT - 7226 2265 18 0.417 -20.0526840264 22.8565684192 7.1422682863 # SOLV-2265-TIP3-H2-HT - 7227 2266 60 -0.834 -23.0105705958 20.7515597274 0.9044322296 # SOLV-2266-TIP3-OH2-OT - 7228 2266 18 0.417 -23.4881690693 21.4735236912 1.3301713644 # SOLV-2266-TIP3-H1-HT - 7229 2266 18 0.417 -23.7301880085 20.1823999383 0.5887920538 # SOLV-2266-TIP3-H2-HT - 7230 2267 60 -0.834 -22.1265410647 22.5547735093 3.3948332002 # SOLV-2267-TIP3-OH2-OT - 7231 2267 18 0.417 -22.1607899290 21.6200612354 3.6842818085 # SOLV-2267-TIP3-H1-HT - 7232 2267 18 0.417 -21.3651004941 22.5172328965 2.8015392191 # SOLV-2267-TIP3-H2-HT - 7233 2268 60 -0.834 -5.9099743824 16.8237544944 6.6995976130 # SOLV-2268-TIP3-OH2-OT - 7234 2268 18 0.417 -5.6510500130 17.5372338084 7.3140106903 # SOLV-2268-TIP3-H1-HT - 7235 2268 18 0.417 -5.3323882927 17.0098553163 5.9339842305 # SOLV-2268-TIP3-H2-HT - 7236 2269 60 -0.834 -11.5539690267 19.7078427485 5.9873357182 # SOLV-2269-TIP3-OH2-OT - 7237 2269 18 0.417 -11.2786394440 18.7780697738 6.0943684188 # SOLV-2269-TIP3-H1-HT - 7238 2269 18 0.417 -11.7127399298 19.7381123859 5.0247823259 # SOLV-2269-TIP3-H2-HT - 7239 2270 60 -0.834 -18.0475931658 17.8318802375 3.3166157263 # SOLV-2270-TIP3-OH2-OT - 7240 2270 18 0.417 -18.0013431795 18.6888351477 2.8420042280 # SOLV-2270-TIP3-H1-HT - 7241 2270 18 0.417 -18.5605414254 17.3085168290 2.6628298805 # SOLV-2270-TIP3-H2-HT - 7242 2271 60 -0.834 -10.3585252688 18.0885828536 1.6138735107 # SOLV-2271-TIP3-OH2-OT - 7243 2271 18 0.417 -9.8188851406 17.7640239039 2.3725546472 # SOLV-2271-TIP3-H1-HT - 7244 2271 18 0.417 -9.6556316045 18.4950388864 1.0659336459 # SOLV-2271-TIP3-H2-HT - 7245 2272 60 -0.834 -21.8818432636 19.9222446083 4.0177279510 # SOLV-2272-TIP3-OH2-OT - 7246 2272 18 0.417 -21.1183597512 19.4873140529 4.4498967622 # SOLV-2272-TIP3-H1-HT - 7247 2272 18 0.417 -21.7071116327 19.6702646863 3.0878395741 # SOLV-2272-TIP3-H2-HT - 7248 2273 60 -0.834 -16.7757147382 21.7450800953 3.6868247233 # SOLV-2273-TIP3-OH2-OT - 7249 2273 18 0.417 -15.9523749654 21.2629620108 3.9198761548 # SOLV-2273-TIP3-H1-HT - 7250 2273 18 0.417 -17.1818584965 21.1186399236 3.0448253986 # SOLV-2273-TIP3-H2-HT - 7251 2274 60 -0.834 -5.4214670894 18.4477473794 8.9832893694 # SOLV-2274-TIP3-OH2-OT - 7252 2274 18 0.417 -6.1034288498 19.1079917038 8.7336952052 # SOLV-2274-TIP3-H1-HT - 7253 2274 18 0.417 -5.3225094714 18.6218453325 9.9295796191 # SOLV-2274-TIP3-H2-HT - 7254 2275 60 -0.834 -19.4225986889 16.7751600696 7.4207853845 # SOLV-2275-TIP3-OH2-OT - 7255 2275 18 0.417 -19.6886637191 17.4122927825 6.7312036441 # SOLV-2275-TIP3-H1-HT - 7256 2275 18 0.417 -20.1510587294 16.8868432468 8.0742735962 # SOLV-2275-TIP3-H2-HT - 7257 2276 60 -0.834 -9.0726125281 17.5016109129 3.9357660887 # SOLV-2276-TIP3-OH2-OT - 7258 2276 18 0.417 -9.5511737383 17.0221186518 4.6215089894 # SOLV-2276-TIP3-H1-HT - 7259 2276 18 0.417 -8.5105886163 18.1027665658 4.4713754791 # SOLV-2276-TIP3-H2-HT - 7260 2277 60 -0.834 -19.7733275316 18.5849671763 5.3186071187 # SOLV-2277-TIP3-OH2-OT - 7261 2277 18 0.417 -19.1846094495 19.1793132592 5.8335388752 # SOLV-2277-TIP3-H1-HT - 7262 2277 18 0.417 -19.1313537666 18.2398495219 4.6562113443 # SOLV-2277-TIP3-H2-HT - 7263 2278 60 -0.834 -8.4503728250 15.9354408935 7.5842322643 # SOLV-2278-TIP3-OH2-OT - 7264 2278 18 0.417 -9.1484007828 16.4337761037 7.1310006859 # SOLV-2278-TIP3-H1-HT - 7265 2278 18 0.417 -7.6443949093 16.2273358681 7.1035206784 # SOLV-2278-TIP3-H2-HT - 7266 2279 60 -0.834 -15.7777446886 13.8429518416 4.9326281185 # SOLV-2279-TIP3-OH2-OT - 7267 2279 18 0.417 -16.1385149738 12.9378719333 4.8556275560 # SOLV-2279-TIP3-H1-HT - 7268 2279 18 0.417 -16.5724454408 14.3184986376 5.2618911328 # SOLV-2279-TIP3-H2-HT - 7269 2280 60 -0.834 -13.3989100587 22.7110044206 -0.6322560122 # SOLV-2280-TIP3-OH2-OT - 7270 2280 18 0.417 -14.1275469090 23.0967218610 -1.1343549973 # SOLV-2280-TIP3-H1-HT - 7271 2280 18 0.417 -12.6860989556 22.6815610674 -1.3054364584 # SOLV-2280-TIP3-H2-HT - 7272 2281 60 -0.834 -13.1748778190 21.4950535065 -3.8830088554 # SOLV-2281-TIP3-OH2-OT - 7273 2281 18 0.417 -12.5140163812 21.7635262346 -3.2151279566 # SOLV-2281-TIP3-H1-HT - 7274 2281 18 0.417 -12.6329689612 20.8639969752 -4.3980988077 # SOLV-2281-TIP3-H2-HT - 7275 2282 60 -0.834 -6.6611118952 22.8481532906 7.6458123780 # SOLV-2282-TIP3-OH2-OT - 7276 2282 18 0.417 -7.3457448341 23.0524980104 6.9783306627 # SOLV-2282-TIP3-H1-HT - 7277 2282 18 0.417 -5.8526664967 22.8646397987 7.0799632964 # SOLV-2282-TIP3-H2-HT - 7278 2283 60 -0.834 -9.9911545034 22.7950751916 0.2486767149 # SOLV-2283-TIP3-OH2-OT - 7279 2283 18 0.417 -10.6376960297 22.9696634505 0.9620541383 # SOLV-2283-TIP3-H1-HT - 7280 2283 18 0.417 -9.2600937033 22.3594793370 0.7423029231 # SOLV-2283-TIP3-H2-HT - 7281 2284 60 -0.834 -10.0173089932 21.1153974838 9.5795275213 # SOLV-2284-TIP3-OH2-OT - 7282 2284 18 0.417 -10.1219510328 21.8160658557 10.2587399693 # SOLV-2284-TIP3-H1-HT - 7283 2284 18 0.417 -10.4027710098 21.5545991190 8.7987140166 # SOLV-2284-TIP3-H2-HT - 7284 2285 60 -0.834 -19.1056795995 23.0516608943 2.4082617366 # SOLV-2285-TIP3-OH2-OT - 7285 2285 18 0.417 -18.9475135058 22.8827982116 1.4531928410 # SOLV-2285-TIP3-H1-HT - 7286 2285 18 0.417 -18.2425667978 22.8095031420 2.7822949136 # SOLV-2285-TIP3-H2-HT - 7287 2286 60 -0.834 -17.8134852536 22.4452826214 6.1054751651 # SOLV-2286-TIP3-OH2-OT - 7288 2286 18 0.417 -17.4856743237 22.2239912016 5.2049746100 # SOLV-2286-TIP3-H1-HT - 7289 2286 18 0.417 -17.9468014391 23.4135551209 6.0290771272 # SOLV-2286-TIP3-H2-HT - 7290 2287 60 -0.834 -11.1908009621 22.3770005172 -2.2029315431 # SOLV-2287-TIP3-OH2-OT - 7291 2287 18 0.417 -10.6281068450 22.6021550798 -1.4308140473 # SOLV-2287-TIP3-H1-HT - 7292 2287 18 0.417 -10.6490169309 22.7321140320 -2.9503376351 # SOLV-2287-TIP3-H2-HT - 7293 2288 60 -0.834 -19.8496913977 23.0765972972 9.7329203276 # SOLV-2288-TIP3-OH2-OT - 7294 2288 18 0.417 -19.9572798316 23.9860307278 10.0444811364 # SOLV-2288-TIP3-H1-HT - 7295 2288 18 0.417 -20.7929623381 22.8112972923 9.6460761616 # SOLV-2288-TIP3-H2-HT - 7296 2289 60 -0.834 -7.3048322254 14.0142658368 -2.1965826034 # SOLV-2289-TIP3-OH2-OT - 7297 2289 18 0.417 -8.1781935389 14.3072169262 -1.8638960247 # SOLV-2289-TIP3-H1-HT - 7298 2289 18 0.417 -6.8899494193 14.8545491128 -2.4463760520 # SOLV-2289-TIP3-H2-HT - 7299 2290 60 -0.834 -19.3398544484 22.7875513694 -0.3209440551 # SOLV-2290-TIP3-OH2-OT - 7300 2290 18 0.417 -19.4528942292 23.4691361524 -0.9984015528 # SOLV-2290-TIP3-H1-HT - 7301 2290 18 0.417 -19.8697313268 22.0606389685 -0.6699034919 # SOLV-2290-TIP3-H2-HT - 7302 2291 60 -0.834 -8.1262722074 20.0261429878 11.6554682286 # SOLV-2291-TIP3-OH2-OT - 7303 2291 18 0.417 -8.7946666450 20.3213385910 11.0169481248 # SOLV-2291-TIP3-H1-HT - 7304 2291 18 0.417 -8.0695586286 19.0723939376 11.4439491367 # SOLV-2291-TIP3-H2-HT - 7305 2292 60 -0.834 -18.2421668905 14.8572837286 5.8334087694 # SOLV-2292-TIP3-OH2-OT - 7306 2292 18 0.417 -19.0337329061 14.7900311426 5.2550423449 # SOLV-2292-TIP3-H1-HT - 7307 2292 18 0.417 -18.5380124845 15.5921884147 6.4112725068 # SOLV-2292-TIP3-H2-HT - 7308 2293 60 -0.834 -13.5145058972 14.5580413407 9.1574577047 # SOLV-2293-TIP3-OH2-OT - 7309 2293 18 0.417 -13.0551667220 14.0658721784 9.8693502900 # SOLV-2293-TIP3-H1-HT - 7310 2293 18 0.417 -14.4588194302 14.4327004347 9.3813561385 # SOLV-2293-TIP3-H2-HT - 7311 2294 60 -0.834 -10.5058477839 18.3914253054 9.8733601149 # SOLV-2294-TIP3-OH2-OT - 7312 2294 18 0.417 -11.1733033644 18.3403537438 10.5939054696 # SOLV-2294-TIP3-H1-HT - 7313 2294 18 0.417 -10.4909812400 19.3489621724 9.6712781850 # SOLV-2294-TIP3-H2-HT - 7314 2295 60 -0.834 -9.5995556661 23.2146177426 -4.2481047334 # SOLV-2295-TIP3-OH2-OT - 7315 2295 18 0.417 -9.1777682575 23.0506772047 -5.0993859176 # SOLV-2295-TIP3-H1-HT - 7316 2295 18 0.417 -8.8499252653 23.6066605197 -3.7507340505 # SOLV-2295-TIP3-H2-HT - 7317 2296 60 -0.834 -14.0072844466 17.0296226363 -3.5118054754 # SOLV-2296-TIP3-OH2-OT - 7318 2296 18 0.417 -14.6013219149 16.9459036977 -2.7411001367 # SOLV-2296-TIP3-H1-HT - 7319 2296 18 0.417 -14.4175326078 16.3692378248 -4.1058574445 # SOLV-2296-TIP3-H2-HT - 7320 2297 60 -0.834 -18.1407690204 19.9498240897 7.0839480034 # SOLV-2297-TIP3-OH2-OT - 7321 2297 18 0.417 -18.8703123099 20.0563262521 7.7354569607 # SOLV-2297-TIP3-H1-HT - 7322 2297 18 0.417 -18.0192679017 20.8800323571 6.7833146576 # SOLV-2297-TIP3-H2-HT - 7323 2298 60 -0.834 -18.0657557643 20.1200446348 1.8544669071 # SOLV-2298-TIP3-OH2-OT - 7324 2298 18 0.417 -19.0440791648 20.0590463485 1.7573434152 # SOLV-2298-TIP3-H1-HT - 7325 2298 18 0.417 -17.8099609179 19.8430210782 0.9456398856 # SOLV-2298-TIP3-H2-HT - 7326 2299 60 -0.834 -12.6615358505 20.3784423375 0.6735903808 # SOLV-2299-TIP3-OH2-OT - 7327 2299 18 0.417 -12.9486012336 21.1905986807 0.2074793104 # SOLV-2299-TIP3-H1-HT - 7328 2299 18 0.417 -11.9337451634 20.0700090852 0.0911310437 # SOLV-2299-TIP3-H2-HT - 7329 2300 60 -0.834 -13.5509952315 20.6238419365 11.8793028309 # SOLV-2300-TIP3-OH2-OT - 7330 2300 18 0.417 -14.0767473337 19.8806659348 12.2405554518 # SOLV-2300-TIP3-H1-HT - 7331 2300 18 0.417 -12.6973314264 20.4761955060 12.3282718327 # SOLV-2300-TIP3-H2-HT - 7332 2301 60 -0.834 -11.9230172188 19.7654537076 3.2518769410 # SOLV-2301-TIP3-OH2-OT - 7333 2301 18 0.417 -12.2955595290 20.1928292853 2.4497863964 # SOLV-2301-TIP3-H1-HT - 7334 2301 18 0.417 -11.4090144052 19.0670121309 2.7931626159 # SOLV-2301-TIP3-H2-HT - 7335 2302 60 -0.834 -20.4465819577 20.2091293807 8.5372169763 # SOLV-2302-TIP3-OH2-OT - 7336 2302 18 0.417 -20.8675197334 20.7268705282 9.2375513313 # SOLV-2302-TIP3-H1-HT - 7337 2302 18 0.417 -21.0978606861 19.5041451483 8.4062990953 # SOLV-2302-TIP3-H2-HT - 7338 2303 60 -0.834 -17.1670628169 17.5749980204 -4.6627567817 # SOLV-2303-TIP3-OH2-OT - 7339 2303 18 0.417 -17.5797449664 17.4040479863 -3.7937473798 # SOLV-2303-TIP3-H1-HT - 7340 2303 18 0.417 -17.7648136087 18.2635843808 -5.0140118334 # SOLV-2303-TIP3-H2-HT - 7341 2304 60 -0.834 -23.0906803444 17.6255743207 2.1413669428 # SOLV-2304-TIP3-OH2-OT - 7342 2304 18 0.417 -22.8066920087 17.4794160039 3.0715272769 # SOLV-2304-TIP3-H1-HT - 7343 2304 18 0.417 -22.9428033385 16.7512893099 1.7598050649 # SOLV-2304-TIP3-H2-HT - 7344 2305 60 -0.834 -22.4063612913 18.0521507411 -1.4855615056 # SOLV-2305-TIP3-OH2-OT - 7345 2305 18 0.417 -21.8538237101 18.6714410551 -2.0027397626 # SOLV-2305-TIP3-H1-HT - 7346 2305 18 0.417 -23.0770815209 17.8530632748 -2.1628887716 # SOLV-2305-TIP3-H2-HT - 7347 2306 60 -0.834 -12.8728855976 21.4485437806 7.7008208005 # SOLV-2306-TIP3-OH2-OT - 7348 2306 18 0.417 -12.3231157310 20.8937720086 7.0990745971 # SOLV-2306-TIP3-H1-HT - 7349 2306 18 0.417 -13.1858977688 20.7578612023 8.3165433369 # SOLV-2306-TIP3-H2-HT - 7350 2307 60 -0.834 -15.2561385058 17.4133570355 2.7511576749 # SOLV-2307-TIP3-OH2-OT - 7351 2307 18 0.417 -16.1572783377 17.5016053039 3.1242449248 # SOLV-2307-TIP3-H1-HT - 7352 2307 18 0.417 -14.7501249224 17.0713054683 3.5132039364 # SOLV-2307-TIP3-H2-HT - 7353 2308 60 -0.834 -20.6558063467 19.4162644853 1.5055237409 # SOLV-2308-TIP3-OH2-OT - 7354 2308 18 0.417 -21.4523989832 19.7505944175 1.0403191090 # SOLV-2308-TIP3-H1-HT - 7355 2308 18 0.417 -20.6044613636 18.4945604123 1.1962364663 # SOLV-2308-TIP3-H2-HT - 7356 2309 60 -0.834 -17.5208660102 19.2295319578 -0.6587047156 # SOLV-2309-TIP3-OH2-OT - 7357 2309 18 0.417 -16.5465971031 19.2435006766 -0.6195585144 # SOLV-2309-TIP3-H1-HT - 7358 2309 18 0.417 -17.7168371405 19.6912288482 -1.5076921377 # SOLV-2309-TIP3-H2-HT - 7359 2310 60 -0.834 -11.2100401040 16.9368208283 6.0983712148 # SOLV-2310-TIP3-OH2-OT - 7360 2310 18 0.417 -11.7361362389 16.9603664445 6.9277240499 # SOLV-2310-TIP3-H1-HT - 7361 2310 18 0.417 -11.8777398500 16.5944733367 5.4786291026 # SOLV-2310-TIP3-H2-HT - 7362 2311 60 -0.834 -18.1025046381 20.2229053226 -3.1131781361 # SOLV-2311-TIP3-OH2-OT - 7363 2311 18 0.417 -18.6255251070 19.9936239628 -3.9037701989 # SOLV-2311-TIP3-H1-HT - 7364 2311 18 0.417 -17.3351669651 20.6776350366 -3.5170296250 # SOLV-2311-TIP3-H2-HT - 7365 2312 60 -0.834 -14.4475322564 20.5103050115 4.6597000111 # SOLV-2312-TIP3-OH2-OT - 7366 2312 18 0.417 -13.7243181586 20.0150269033 4.2396746937 # SOLV-2312-TIP3-H1-HT - 7367 2312 18 0.417 -14.7204377350 19.9074522221 5.3782743480 # SOLV-2312-TIP3-H2-HT - 7368 2313 60 -0.834 -19.5352553335 16.6254737007 1.3031718792 # SOLV-2313-TIP3-OH2-OT - 7369 2313 18 0.417 -20.0342907132 15.8277703120 1.5815687279 # SOLV-2313-TIP3-H1-HT - 7370 2313 18 0.417 -19.1518380876 16.3272433130 0.4692901463 # SOLV-2313-TIP3-H2-HT - 7371 2314 60 -0.834 -15.5903529633 18.9787850628 7.0196717195 # SOLV-2314-TIP3-OH2-OT - 7372 2314 18 0.417 -16.4719054176 19.4044033382 7.0826631072 # SOLV-2314-TIP3-H1-HT - 7373 2314 18 0.417 -15.1343937597 19.3011879636 7.8216585419 # SOLV-2314-TIP3-H2-HT - 7374 2315 60 -0.834 -11.4524676450 17.4542468412 -2.7316925842 # SOLV-2315-TIP3-OH2-OT - 7375 2315 18 0.417 -12.3934341228 17.4533315643 -3.0303045992 # SOLV-2315-TIP3-H1-HT - 7376 2315 18 0.417 -11.3222358089 18.3611364249 -2.3974313265 # SOLV-2315-TIP3-H2-HT - 7377 2316 60 -0.834 -10.6930586755 19.6919119835 -1.1903995409 # SOLV-2316-TIP3-OH2-OT - 7378 2316 18 0.417 -9.7899334430 19.4886254785 -0.8714456183 # SOLV-2316-TIP3-H1-HT - 7379 2316 18 0.417 -10.5502573058 20.5107736564 -1.6929048014 # SOLV-2316-TIP3-H2-HT - 7380 2317 60 -0.834 -22.4656038547 22.2363800535 9.8145117837 # SOLV-2317-TIP3-OH2-OT - 7381 2317 18 0.417 -22.5748557496 22.1470449197 10.7867484172 # SOLV-2317-TIP3-H1-HT - 7382 2317 18 0.417 -23.3800699075 22.3957024156 9.5270855659 # SOLV-2317-TIP3-H2-HT - 7383 2318 60 -0.834 -15.9234870895 22.1380647120 12.1898214502 # SOLV-2318-TIP3-OH2-OT - 7384 2318 18 0.417 -16.5704470409 21.8886441648 11.5001957225 # SOLV-2318-TIP3-H1-HT - 7385 2318 18 0.417 -15.1018735616 21.7464402750 11.8358625117 # SOLV-2318-TIP3-H2-HT - 7386 2319 60 -0.834 -6.1168805947 19.8345342253 -1.2958393803 # SOLV-2319-TIP3-OH2-OT - 7387 2319 18 0.417 -5.9094575955 19.0702291215 -1.8882926612 # SOLV-2319-TIP3-H1-HT - 7388 2319 18 0.417 -6.0971182413 20.5640001340 -1.9446438563 # SOLV-2319-TIP3-H2-HT - 7389 2320 60 -0.834 -9.9371690931 22.7407038460 6.5570000330 # SOLV-2320-TIP3-OH2-OT - 7390 2320 18 0.417 -10.8151046620 22.8409795076 6.1538438154 # SOLV-2320-TIP3-H1-HT - 7391 2320 18 0.417 -9.3664193132 22.8535777014 5.7824874586 # SOLV-2320-TIP3-H2-HT - 7392 2321 60 -0.834 -22.0429058808 22.4809686986 -3.7003350879 # SOLV-2321-TIP3-OH2-OT - 7393 2321 18 0.417 -21.3714658841 23.0322499378 -3.2609070894 # SOLV-2321-TIP3-H1-HT - 7394 2321 18 0.417 -22.8150615067 22.9614238581 -3.3688525507 # SOLV-2321-TIP3-H2-HT - 7395 2322 60 -0.834 -21.3225708418 17.1407715174 9.4236634323 # SOLV-2322-TIP3-OH2-OT - 7396 2322 18 0.417 -21.9909315817 17.6413018156 9.9333111891 # SOLV-2322-TIP3-H1-HT - 7397 2322 18 0.417 -21.2606835983 16.3291587586 9.9553408426 # SOLV-2322-TIP3-H2-HT - 7398 2323 60 -0.834 -12.5513950261 17.0767069330 8.5066417674 # SOLV-2323-TIP3-OH2-OT - 7399 2323 18 0.417 -11.7695416635 17.2391587537 9.0667289218 # SOLV-2323-TIP3-H1-HT - 7400 2323 18 0.417 -12.8530332921 16.1867237729 8.7892791795 # SOLV-2323-TIP3-H2-HT - 7401 2324 60 -0.834 -11.7377911779 16.3902494318 -0.1702738125 # SOLV-2324-TIP3-OH2-OT - 7402 2324 18 0.417 -11.6341718430 16.7974702868 -1.0579183337 # SOLV-2324-TIP3-H1-HT - 7403 2324 18 0.417 -11.2712707331 17.0370291826 0.4027325982 # SOLV-2324-TIP3-H2-HT - 7404 2325 60 -0.834 -14.8863610590 18.7602884180 0.3455459795 # SOLV-2325-TIP3-OH2-OT - 7405 2325 18 0.417 -14.0920497165 19.3189000917 0.4800599149 # SOLV-2325-TIP3-H1-HT - 7406 2325 18 0.417 -15.0340300767 18.4223728588 1.2538045761 # SOLV-2325-TIP3-H2-HT - 7407 2326 60 -0.834 -13.9243286067 19.4570951199 9.2461562680 # SOLV-2326-TIP3-OH2-OT - 7408 2326 18 0.417 -13.7426585936 19.6663026713 10.1807062657 # SOLV-2326-TIP3-H1-HT - 7409 2326 18 0.417 -13.5148971025 18.5751494935 9.1283917836 # SOLV-2326-TIP3-H2-HT - 7410 2327 60 -0.834 -14.1373153082 15.4276623550 0.8803119891 # SOLV-2327-TIP3-OH2-OT - 7411 2327 18 0.417 -14.3440316494 16.1410535459 1.5143092009 # SOLV-2327-TIP3-H1-HT - 7412 2327 18 0.417 -13.2597874615 15.7263832582 0.5440395795 # SOLV-2327-TIP3-H2-HT - 7413 2328 60 -0.834 -18.1332228207 16.9065324836 -2.1365750041 # SOLV-2328-TIP3-OH2-OT - 7414 2328 18 0.417 -18.1946341442 17.7175149758 -1.5962241203 # SOLV-2328-TIP3-H1-HT - 7415 2328 18 0.417 -17.2297191142 16.6130103170 -1.8851761169 # SOLV-2328-TIP3-H2-HT - 7416 2329 60 -0.834 -8.0435675937 17.4810320084 10.4322581389 # SOLV-2329-TIP3-OH2-OT - 7417 2329 18 0.417 -8.9908752978 17.6653030448 10.2407080029 # SOLV-2329-TIP3-H1-HT - 7418 2329 18 0.417 -7.7582884681 17.1680119099 9.5613384320 # SOLV-2329-TIP3-H2-HT - 7419 2330 60 -0.834 -9.3208224233 21.0265954494 4.0126138594 # SOLV-2330-TIP3-OH2-OT - 7420 2330 18 0.417 -10.2428189840 20.7346094855 4.0139775396 # SOLV-2330-TIP3-H1-HT - 7421 2330 18 0.417 -8.9093190992 20.4154248565 4.6567983171 # SOLV-2330-TIP3-H2-HT - 7422 2331 60 -0.834 -21.7472446958 19.7056731761 -3.5949515695 # SOLV-2331-TIP3-OH2-OT - 7423 2331 18 0.417 -21.8674256434 20.6710177088 -3.6611865134 # SOLV-2331-TIP3-H1-HT - 7424 2331 18 0.417 -22.3034804248 19.3593860472 -4.2996266202 # SOLV-2331-TIP3-H2-HT - 7425 2332 60 -0.834 -20.6937883362 14.6410699707 4.6138696504 # SOLV-2332-TIP3-OH2-OT - 7426 2332 18 0.417 -20.8043072694 14.5678848582 3.6428619298 # SOLV-2332-TIP3-H1-HT - 7427 2332 18 0.417 -21.1181222019 13.8086014567 4.9170577257 # SOLV-2332-TIP3-H2-HT - 7428 2333 60 -0.834 -22.0357159367 22.0172337333 12.5017485193 # SOLV-2333-TIP3-OH2-OT - 7429 2333 18 0.417 -21.2592158133 21.4484254088 12.4650027261 # SOLV-2333-TIP3-H1-HT - 7430 2333 18 0.417 -22.0810221930 22.2288704390 13.4549570207 # SOLV-2333-TIP3-H2-HT - 7431 2334 60 -0.834 -17.6474617998 23.2963135480 -2.6288641633 # SOLV-2334-TIP3-OH2-OT - 7432 2334 18 0.417 -17.6211042538 22.9364942071 -1.7353209456 # SOLV-2334-TIP3-H1-HT - 7433 2334 18 0.417 -16.9684621738 22.7609826831 -3.0837223007 # SOLV-2334-TIP3-H2-HT - 7434 2335 60 -0.834 -17.6763075103 21.2757820835 10.1880113129 # SOLV-2335-TIP3-OH2-OT - 7435 2335 18 0.417 -18.4325577393 21.8572214779 9.9606135821 # SOLV-2335-TIP3-H1-HT - 7436 2335 18 0.417 -17.0046601425 21.5497485924 9.5190975598 # SOLV-2335-TIP3-H2-HT - 7437 2336 60 -0.834 -15.9195806023 21.6363198157 -4.0392683722 # SOLV-2336-TIP3-OH2-OT - 7438 2336 18 0.417 -15.9520068776 21.8441117732 -5.0003235218 # SOLV-2336-TIP3-H1-HT - 7439 2336 18 0.417 -14.9485112826 21.5173044376 -3.9307392295 # SOLV-2336-TIP3-H2-HT - 7440 2337 60 -0.834 -12.0999494829 23.9084295214 13.4352893557 # SOLV-2337-TIP3-OH2-OT - 7441 2337 18 0.417 -11.6392970505 23.1771083160 12.9977347200 # SOLV-2337-TIP3-H1-HT - 7442 2337 18 0.417 -12.8839710896 23.4663770692 13.7877702856 # SOLV-2337-TIP3-H2-HT - 7443 2338 60 -0.834 -17.2413085317 18.6708863455 10.9596550861 # SOLV-2338-TIP3-OH2-OT - 7444 2338 18 0.417 -17.1943138509 18.0759648761 10.1816844086 # SOLV-2338-TIP3-H1-HT - 7445 2338 18 0.417 -17.3794149036 19.5465549661 10.5337857516 # SOLV-2338-TIP3-H2-HT - 7446 2339 60 -0.834 -16.9753206839 17.0178473810 8.6738287388 # SOLV-2339-TIP3-OH2-OT - 7447 2339 18 0.417 -16.4388369764 17.4964824146 8.0138186447 # SOLV-2339-TIP3-H1-HT - 7448 2339 18 0.417 -17.8494908500 16.9844597628 8.2273412598 # SOLV-2339-TIP3-H2-HT - 7449 2340 60 -0.834 -15.5892855421 22.1398736974 8.7055687405 # SOLV-2340-TIP3-OH2-OT - 7450 2340 18 0.417 -14.7188612556 21.9620115434 8.3163049314 # SOLV-2340-TIP3-H1-HT - 7451 2340 18 0.417 -15.6818489113 23.1038336464 8.5957465850 # SOLV-2340-TIP3-H2-HT - 7452 2341 60 -0.834 -11.2784158496 20.1523686560 13.5303125430 # SOLV-2341-TIP3-OH2-OT - 7453 2341 18 0.417 -11.0490807773 19.2114921559 13.4772772277 # SOLV-2341-TIP3-H1-HT - 7454 2341 18 0.417 -10.4026279823 20.5675100544 13.5469159456 # SOLV-2341-TIP3-H2-HT - 7455 2342 60 -0.834 -9.9125562821 23.0494347282 11.6343991553 # SOLV-2342-TIP3-OH2-OT - 7456 2342 18 0.417 -10.1632353897 23.9766982677 11.5525461708 # SOLV-2342-TIP3-H1-HT - 7457 2342 18 0.417 -8.9329778545 23.1175064674 11.7236678298 # SOLV-2342-TIP3-H2-HT - 7458 2343 60 -0.834 -19.0104514276 19.3684753377 13.0591252333 # SOLV-2343-TIP3-OH2-OT - 7459 2343 18 0.417 -19.8124215755 18.8297454210 12.8935333519 # SOLV-2343-TIP3-H1-HT - 7460 2343 18 0.417 -18.5518198124 19.3111756889 12.1986426161 # SOLV-2343-TIP3-H2-HT - 7461 2344 60 -0.834 -16.3489516633 14.3244097731 9.2166815302 # SOLV-2344-TIP3-OH2-OT - 7462 2344 18 0.417 -16.5735899258 15.2571573653 9.0102498941 # SOLV-2344-TIP3-H1-HT - 7463 2344 18 0.417 -17.0634445234 13.8456617121 8.7503658258 # SOLV-2344-TIP3-H2-HT - 7464 2345 60 -0.834 -15.0402162559 18.4254880259 12.5665541506 # SOLV-2345-TIP3-OH2-OT - 7465 2345 18 0.417 -15.5812427434 18.1810836415 13.3375930506 # SOLV-2345-TIP3-H1-HT - 7466 2345 18 0.417 -15.7530345098 18.4984503066 11.8928499480 # SOLV-2345-TIP3-H2-HT - 7467 2346 60 -0.834 -12.3863460949 17.8834566127 11.7289945066 # SOLV-2346-TIP3-OH2-OT - 7468 2346 18 0.417 -13.3023344173 17.8571823365 12.0677310440 # SOLV-2346-TIP3-H1-HT - 7469 2346 18 0.417 -11.9089382773 17.2950888121 12.3513514188 # SOLV-2346-TIP3-H2-HT - 7470 2347 60 -0.834 -10.7158554146 16.5465845164 13.4867655368 # SOLV-2347-TIP3-OH2-OT - 7471 2347 18 0.417 -10.7030691022 15.5678723475 13.4145182013 # SOLV-2347-TIP3-H1-HT - 7472 2347 18 0.417 -10.8940599453 16.6861448007 14.4412963487 # SOLV-2347-TIP3-H2-HT - 7473 2348 60 -0.834 -21.0192355587 17.4831075770 12.8068564758 # SOLV-2348-TIP3-OH2-OT - 7474 2348 18 0.417 -20.9966862518 16.6806343092 12.2488086274 # SOLV-2348-TIP3-H1-HT - 7475 2348 18 0.417 -21.0464191402 17.0720292710 13.6950777034 # SOLV-2348-TIP3-H2-HT - 7476 2349 60 -0.834 -16.1413659210 13.7296194772 11.8816871834 # SOLV-2349-TIP3-OH2-OT - 7477 2349 18 0.417 -15.6077861437 12.9186949123 11.7694063318 # SOLV-2349-TIP3-H1-HT - 7478 2349 18 0.417 -16.2876591251 13.9631013582 10.9400287920 # SOLV-2349-TIP3-H2-HT - 7479 2350 60 -0.834 -15.7292088079 15.4042641163 13.9775259258 # SOLV-2350-TIP3-OH2-OT - 7480 2350 18 0.417 -15.8398059450 14.8833646690 13.1502659191 # SOLV-2350-TIP3-H1-HT - 7481 2350 18 0.417 -16.4322783788 16.0810242052 13.8948284881 # SOLV-2350-TIP3-H2-HT - 7482 2351 60 -0.834 -5.5903733084 22.8268973007 1.3705437025 # SOLV-2351-TIP3-OH2-OT - 7483 2351 18 0.417 -6.4572191091 22.3905192533 1.5266216293 # SOLV-2351-TIP3-H1-HT - 7484 2351 18 0.417 -5.1500821326 22.7482861170 2.2383093197 # SOLV-2351-TIP3-H2-HT - 7485 2352 60 -0.834 -5.6997535840 22.4312623792 -2.3886483948 # SOLV-2352-TIP3-OH2-OT - 7486 2352 18 0.417 -6.4757902556 22.9673453856 -2.6507440598 # SOLV-2352-TIP3-H1-HT - 7487 2352 18 0.417 -5.4987800348 22.8099765294 -1.5243066437 # SOLV-2352-TIP3-H2-HT - 7488 2353 60 -0.834 -7.9060970134 20.2351395867 -4.2127641779 # SOLV-2353-TIP3-OH2-OT - 7489 2353 18 0.417 -7.1008314290 20.5499200694 -4.6344359742 # SOLV-2353-TIP3-H1-HT - 7490 2353 18 0.417 -7.8765439667 19.2896555571 -4.4564287399 # SOLV-2353-TIP3-H2-HT - 7491 2354 60 -0.834 -8.0169880008 21.4990119028 1.6753510076 # SOLV-2354-TIP3-OH2-OT - 7492 2354 18 0.417 -7.9933551978 20.5719845403 1.3776052118 # SOLV-2354-TIP3-H1-HT - 7493 2354 18 0.417 -8.4138220438 21.4060624329 2.5735854760 # SOLV-2354-TIP3-H2-HT - 7494 2355 60 -0.834 -23.4908556953 22.8163053202 5.9623693960 # SOLV-2355-TIP3-OH2-OT - 7495 2355 18 0.417 -23.2862830549 22.9254373091 5.0170277349 # SOLV-2355-TIP3-H1-HT - 7496 2355 18 0.417 -22.5878031200 22.8559907251 6.3474728055 # SOLV-2355-TIP3-H2-HT - 7497 2356 60 -0.834 -7.2348223541 23.3982094305 11.8681619579 # SOLV-2356-TIP3-OH2-OT - 7498 2356 18 0.417 -6.6070237663 22.6490783936 11.8467822823 # SOLV-2356-TIP3-H1-HT - 7499 2356 18 0.417 -6.9740095488 23.8950704350 11.0620338936 # SOLV-2356-TIP3-H2-HT - 7500 2357 60 -0.834 -5.6490938260 21.1531470518 11.7034011005 # SOLV-2357-TIP3-OH2-OT - 7501 2357 18 0.417 -6.5460700054 20.7540532793 11.6526237314 # SOLV-2357-TIP3-H1-HT - 7502 2357 18 0.417 -5.1232230309 20.3424954272 11.8664487087 # SOLV-2357-TIP3-H2-HT - 7503 2358 60 -0.834 -7.6533281454 17.5978916330 -5.0884270925 # SOLV-2358-TIP3-OH2-OT - 7504 2358 18 0.417 -6.8337483544 17.5443444075 -4.5397338826 # SOLV-2358-TIP3-H1-HT - 7505 2358 18 0.417 -8.1826841724 16.8866156835 -4.7193584744 # SOLV-2358-TIP3-H2-HT - 7506 2359 60 -0.834 -8.2518733832 19.0011966056 0.1101128307 # SOLV-2359-TIP3-OH2-OT - 7507 2359 18 0.417 -7.9440655183 18.0648415925 0.1359049625 # SOLV-2359-TIP3-H1-HT - 7508 2359 18 0.417 -7.4949503485 19.3906351438 -0.3900495973 # SOLV-2359-TIP3-H2-HT - 7509 2360 60 -0.834 -7.8468756323 19.2699783741 5.6434989158 # SOLV-2360-TIP3-OH2-OT - 7510 2360 18 0.417 -6.8903448790 19.4360860101 5.4693117899 # SOLV-2360-TIP3-H1-HT - 7511 2360 18 0.417 -7.8672844109 19.4957742477 6.5875699872 # SOLV-2360-TIP3-H2-HT - 7512 2361 60 -0.834 -7.5031437141 20.2984319426 8.3603111266 # SOLV-2361-TIP3-OH2-OT - 7513 2361 18 0.417 -8.3942462334 20.5211851957 8.6828321026 # SOLV-2361-TIP3-H1-HT - 7514 2361 18 0.417 -7.1580277013 21.1902790862 8.1453119337 # SOLV-2361-TIP3-H2-HT - 7515 2362 60 -0.834 -23.0051032749 18.4678567565 11.2194975151 # SOLV-2362-TIP3-OH2-OT - 7516 2362 18 0.417 -22.3251655115 18.2357530042 11.8831528005 # SOLV-2362-TIP3-H1-HT - 7517 2362 18 0.417 -23.8237417140 18.4226727902 11.7664225208 # SOLV-2362-TIP3-H2-HT - 7518 2363 60 -0.834 -5.3321366069 14.3886589404 13.5784106967 # SOLV-2363-TIP3-OH2-OT - 7519 2363 18 0.417 -4.7089482439 13.7455396369 13.1710725013 # SOLV-2363-TIP3-H1-HT - 7520 2363 18 0.417 -5.3390433652 15.1025979161 12.9048400963 # SOLV-2363-TIP3-H2-HT - 7521 2364 60 -0.834 -7.6373792524 16.3016459880 0.2494534114 # SOLV-2364-TIP3-OH2-OT - 7522 2364 18 0.417 -7.4815816667 15.8266109766 1.0905876703 # SOLV-2364-TIP3-H1-HT - 7523 2364 18 0.417 -8.3083910172 15.7205663083 -0.1648003126 # SOLV-2364-TIP3-H2-HT - 7524 2365 60 -0.834 -22.1267178942 17.0014581041 4.6234568468 # SOLV-2365-TIP3-OH2-OT - 7525 2365 18 0.417 -21.6866517289 16.1436021987 4.7800156746 # SOLV-2365-TIP3-H1-HT - 7526 2365 18 0.417 -21.5334913499 17.6084843546 5.0900822685 # SOLV-2365-TIP3-H2-HT - 7527 2366 60 -0.834 -23.0001929556 20.2320204749 6.5517644567 # SOLV-2366-TIP3-OH2-OT - 7528 2366 18 0.417 -22.6587783109 20.0735319644 5.6545328923 # SOLV-2366-TIP3-H1-HT - 7529 2366 18 0.417 -23.3356301828 21.1432139022 6.4561373442 # SOLV-2366-TIP3-H2-HT - 7530 2367 60 -0.834 -5.9213548406 16.2283384425 11.6469266104 # SOLV-2367-TIP3-OH2-OT - 7531 2367 18 0.417 -6.7368045731 16.7640454625 11.5409558895 # SOLV-2367-TIP3-H1-HT - 7532 2367 18 0.417 -6.0773672574 15.5749502032 10.9355662740 # SOLV-2367-TIP3-H2-HT - 7533 2368 60 -0.834 -23.1848648930 15.7600714049 -0.2269491193 # SOLV-2368-TIP3-OH2-OT - 7534 2368 18 0.417 -24.0773169534 15.9075498747 -0.6028029146 # SOLV-2368-TIP3-H1-HT - 7535 2368 18 0.417 -22.7777620081 16.6297331573 -0.4554361058 # SOLV-2368-TIP3-H2-HT - 7536 2369 60 -0.834 24.2546452201 14.7947828658 8.1551681844 # SOLV-2369-TIP3-OH2-OT - 7537 2369 18 0.417 23.3556749068 14.6812259687 8.5322517861 # SOLV-2369-TIP3-H1-HT - 7538 2369 18 0.417 24.1969864101 15.6844965753 7.7825336680 # SOLV-2369-TIP3-H2-HT - 7539 2370 60 -0.834 -6.8424384110 14.2987097751 9.8588053211 # SOLV-2370-TIP3-OH2-OT - 7540 2370 18 0.417 -7.5861254496 14.4046419590 9.2402124161 # SOLV-2370-TIP3-H1-HT - 7541 2370 18 0.417 -6.5424642917 13.3838087032 9.6342216593 # SOLV-2370-TIP3-H2-HT - 7542 2371 60 -0.834 -13.4755086693 15.8075936026 4.3343757810 # SOLV-2371-TIP3-OH2-OT - 7543 2371 18 0.417 -14.0493420514 15.0396604457 4.4904766969 # SOLV-2371-TIP3-H1-HT - 7544 2371 18 0.417 -12.6959570284 15.3998020366 3.9002025189 # SOLV-2371-TIP3-H2-HT - 7545 2372 60 -0.834 -8.5836098443 13.9554857308 4.3095336809 # SOLV-2372-TIP3-OH2-OT - 7546 2372 18 0.417 -7.9257647684 14.4773186821 3.7967461573 # SOLV-2372-TIP3-H1-HT - 7547 2372 18 0.417 -9.4184609527 14.3920453917 4.0605264715 # SOLV-2372-TIP3-H2-HT - 7548 2373 60 -0.834 -6.7709624971 14.9575052256 2.5392686393 # SOLV-2373-TIP3-OH2-OT - 7549 2373 18 0.417 -6.0283423671 14.3835694939 2.2571697048 # SOLV-2373-TIP3-H1-HT - 7550 2373 18 0.417 -6.2723659463 15.7956646319 2.6937811303 # SOLV-2373-TIP3-H2-HT - 7551 2374 60 -0.834 -21.0040497058 14.3824024682 1.8534540036 # SOLV-2374-TIP3-OH2-OT - 7552 2374 18 0.417 -21.6926250212 14.3893255424 1.1750316815 # SOLV-2374-TIP3-H1-HT - 7553 2374 18 0.417 -20.6886096354 13.4497393464 1.8023026399 # SOLV-2374-TIP3-H2-HT - 7554 2375 60 -0.834 -22.1356595133 14.1907324353 -2.2549231847 # SOLV-2375-TIP3-OH2-OT - 7555 2375 18 0.417 -21.5988852420 14.7185008411 -2.8739830229 # SOLV-2375-TIP3-H1-HT - 7556 2375 18 0.417 -22.3703217166 14.8477502649 -1.5812477146 # SOLV-2375-TIP3-H2-HT - 7557 2376 60 -0.834 -16.3829957791 14.0504584924 1.9264891287 # SOLV-2376-TIP3-OH2-OT - 7558 2376 18 0.417 -15.6359856598 14.5062640023 1.4978305691 # SOLV-2376-TIP3-H1-HT - 7559 2376 18 0.417 -16.2009421106 14.2043451211 2.8638661860 # SOLV-2376-TIP3-H2-HT - 7560 2377 60 -0.834 -11.1851482994 14.5611776788 3.3710645816 # SOLV-2377-TIP3-OH2-OT - 7561 2377 18 0.417 -10.9248306975 14.3228289328 2.4713340859 # SOLV-2377-TIP3-H1-HT - 7562 2377 18 0.417 -11.4486869393 13.6846525015 3.7383874971 # SOLV-2377-TIP3-H2-HT - 7563 2378 60 -0.834 -9.6158759097 14.6657255201 -0.7782063947 # SOLV-2378-TIP3-OH2-OT - 7564 2378 18 0.417 -10.4223371501 15.1960936464 -0.6279212821 # SOLV-2378-TIP3-H1-HT - 7565 2378 18 0.417 -9.9814449484 13.7594726799 -0.6868139055 # SOLV-2378-TIP3-H2-HT - 7566 2379 60 -0.834 -20.2364834125 15.8927145574 -3.7120033750 # SOLV-2379-TIP3-OH2-OT - 7567 2379 18 0.417 -19.7041894023 15.3652403449 -4.3399324890 # SOLV-2379-TIP3-H1-HT - 7568 2379 18 0.417 -19.5469067041 16.2215949201 -3.0979297001 # SOLV-2379-TIP3-H2-HT - 7569 2380 60 -0.834 -15.5353580645 16.6552305942 -1.2530119447 # SOLV-2380-TIP3-OH2-OT - 7570 2380 18 0.417 -15.1788581678 15.9796172227 -0.6497526894 # SOLV-2380-TIP3-H1-HT - 7571 2380 18 0.417 -15.3151864171 17.4689221110 -0.7495003055 # SOLV-2380-TIP3-H2-HT - 7572 2381 60 -0.834 -21.1247402935 14.9930540985 11.4349417892 # SOLV-2381-TIP3-OH2-OT - 7573 2381 18 0.417 -21.7354797668 14.3036914846 11.7812041190 # SOLV-2381-TIP3-H1-HT - 7574 2381 18 0.417 -20.3084523452 14.7407685991 11.9120411538 # SOLV-2381-TIP3-H2-HT - 7575 2382 60 -0.834 -19.0835754737 14.2563421476 13.2353964556 # SOLV-2382-TIP3-OH2-OT - 7576 2382 18 0.417 -18.2286898130 13.8980379840 12.9444851521 # SOLV-2382-TIP3-H1-HT - 7577 2382 18 0.417 -19.4822084157 13.4659925486 13.6654862533 # SOLV-2382-TIP3-H2-HT - 7578 2383 60 -0.834 -10.4874090734 13.8043874202 13.2699852733 # SOLV-2383-TIP3-OH2-OT - 7579 2383 18 0.417 -10.5691776708 13.3103891011 14.1138045512 # SOLV-2383-TIP3-H1-HT - 7580 2383 18 0.417 -9.5395274049 13.6630453222 13.0563803819 # SOLV-2383-TIP3-H2-HT - 7581 2384 60 -0.834 6.6551401201 23.7651531313 1.5826068506 # SOLV-2384-TIP3-OH2-OT - 7582 2384 18 0.417 6.0939325956 24.5667127570 1.5964775391 # SOLV-2384-TIP3-H1-HT - 7583 2384 18 0.417 6.1608524166 23.2587771001 0.9035198630 # SOLV-2384-TIP3-H2-HT - 7584 2385 60 -0.834 6.2185594874 22.7786791691 5.3558583216 # SOLV-2385-TIP3-OH2-OT - 7585 2385 18 0.417 6.0350018691 22.5447092238 6.2907700537 # SOLV-2385-TIP3-H1-HT - 7586 2385 18 0.417 5.6618832701 22.1102275751 4.9181232888 # SOLV-2385-TIP3-H2-HT - 7587 2386 60 -0.834 -1.8774496916 22.4028975718 6.8265952574 # SOLV-2386-TIP3-OH2-OT - 7588 2386 18 0.417 -1.8946536183 21.6396484463 7.4350655001 # SOLV-2386-TIP3-H1-HT - 7589 2386 18 0.417 -0.9215043942 22.5699190168 6.7650157718 # SOLV-2386-TIP3-H2-HT - 7590 2387 60 -0.834 -4.1229281495 20.4922509990 0.5954934620 # SOLV-2387-TIP3-OH2-OT - 7591 2387 18 0.417 -4.5621559304 21.3348904672 0.7998963890 # SOLV-2387-TIP3-H1-HT - 7592 2387 18 0.417 -4.7622824751 20.1066295704 -0.0357448715 # SOLV-2387-TIP3-H2-HT - 7593 2388 60 -0.834 -3.7139139789 22.5591562657 3.4472300013 # SOLV-2388-TIP3-OH2-OT - 7594 2388 18 0.417 -3.4250791646 21.6345259359 3.6293769699 # SOLV-2388-TIP3-H1-HT - 7595 2388 18 0.417 -3.0399122371 22.8487002556 2.8192752143 # SOLV-2388-TIP3-H2-HT - 7596 2389 60 -0.834 13.0063926882 16.8271455066 6.6980509525 # SOLV-2389-TIP3-OH2-OT - 7597 2389 18 0.417 13.2289138192 17.5706470213 7.2877412891 # SOLV-2389-TIP3-H1-HT - 7598 2389 18 0.417 13.5832430484 17.0217200756 5.9297623889 # SOLV-2389-TIP3-H2-HT - 7599 2390 60 -0.834 7.3113015030 19.7194684344 6.0064122985 # SOLV-2390-TIP3-OH2-OT - 7600 2390 18 0.417 7.5900998039 18.7880130340 6.1000942644 # SOLV-2390-TIP3-H1-HT - 7601 2390 18 0.417 7.1147360845 19.7493366549 5.0498892784 # SOLV-2390-TIP3-H2-HT - 7602 2391 60 -0.834 0.7320909397 17.8318966121 3.3588875910 # SOLV-2391-TIP3-OH2-OT - 7603 2391 18 0.417 0.8299182012 18.6537968399 2.8375912544 # SOLV-2391-TIP3-H1-HT - 7604 2391 18 0.417 0.2953607994 17.2525787137 2.6994233088 # SOLV-2391-TIP3-H2-HT - 7605 2392 60 -0.834 8.4939449086 18.1368656214 1.5990644484 # SOLV-2392-TIP3-OH2-OT - 7606 2392 18 0.417 8.9975104096 17.7880489950 2.3730138047 # SOLV-2392-TIP3-H1-HT - 7607 2392 18 0.417 9.2228987352 18.5043723956 1.0671251820 # SOLV-2392-TIP3-H2-HT - 7608 2393 60 -0.834 -2.9175381238 20.0129662584 4.0446375300 # SOLV-2393-TIP3-OH2-OT - 7609 2393 18 0.417 -2.2253362157 19.5873093209 4.5881486742 # SOLV-2393-TIP3-H1-HT - 7610 2393 18 0.417 -2.6489819711 19.6951588042 3.1549803010 # SOLV-2393-TIP3-H2-HT - 7611 2394 60 -0.834 2.0304933949 21.7085056011 3.7493517864 # SOLV-2394-TIP3-OH2-OT - 7612 2394 18 0.417 2.8675776179 21.2395247493 3.9652587308 # SOLV-2394-TIP3-H1-HT - 7613 2394 18 0.417 1.6303055559 21.0804312872 3.1054125309 # SOLV-2394-TIP3-H2-HT - 7614 2395 60 -0.834 13.4197486066 18.4857240465 8.9826458763 # SOLV-2395-TIP3-OH2-OT - 7615 2395 18 0.417 12.7453651930 19.1302112170 8.6766547859 # SOLV-2395-TIP3-H1-HT - 7616 2395 18 0.417 13.3218237304 18.5628024878 9.9413248000 # SOLV-2395-TIP3-H2-HT - 7617 2396 60 -0.834 -0.5898211067 16.8024567866 7.4590055272 # SOLV-2396-TIP3-OH2-OT - 7618 2396 18 0.417 -0.8398909046 17.3731028231 6.7061178707 # SOLV-2396-TIP3-H1-HT - 7619 2396 18 0.417 -1.3400885439 16.9631596471 8.0648695239 # SOLV-2396-TIP3-H2-HT - 7620 2397 60 -0.834 9.7816892394 17.5247346922 3.8951607995 # SOLV-2397-TIP3-OH2-OT - 7621 2397 18 0.417 9.4761953762 16.8484559661 4.5097840869 # SOLV-2397-TIP3-H1-HT - 7622 2397 18 0.417 10.3194547857 18.0997782723 4.4803511033 # SOLV-2397-TIP3-H2-HT - 7623 2398 60 -0.834 -0.9689811776 18.5368593108 5.3439486931 # SOLV-2398-TIP3-OH2-OT - 7624 2398 18 0.417 -0.3437388185 19.1151000616 5.8321988861 # SOLV-2398-TIP3-H1-HT - 7625 2398 18 0.417 -0.3559293832 18.1861363824 4.6518394431 # SOLV-2398-TIP3-H2-HT - 7626 2399 60 -0.834 10.4117559781 16.0241494164 7.6016666683 # SOLV-2399-TIP3-OH2-OT - 7627 2399 18 0.417 9.6921537618 16.4565064256 7.1130744532 # SOLV-2399-TIP3-H1-HT - 7628 2399 18 0.417 11.2018440046 16.2844183737 7.0814879225 # SOLV-2399-TIP3-H2-HT - 7629 2400 60 -0.834 3.2114398575 14.0211851647 5.0905349036 # SOLV-2400-TIP3-OH2-OT - 7630 2400 18 0.417 2.8863712254 13.0934661532 5.0488072344 # SOLV-2400-TIP3-H1-HT - 7631 2400 18 0.417 2.3685897922 14.4849315119 5.2747088210 # SOLV-2400-TIP3-H2-HT - 7632 2401 60 -0.834 5.4354999393 22.7112585122 -0.6391738941 # SOLV-2401-TIP3-OH2-OT - 7633 2401 18 0.417 4.6765831833 23.0479957360 -1.1332039156 # SOLV-2401-TIP3-H1-HT - 7634 2401 18 0.417 6.1334164566 22.6930224551 -1.3257015990 # SOLV-2401-TIP3-H2-HT - 7635 2402 60 -0.834 5.6424511198 21.5368096908 -3.8548666467 # SOLV-2402-TIP3-OH2-OT - 7636 2402 18 0.417 6.3294185252 21.7598668839 -3.1978611215 # SOLV-2402-TIP3-H1-HT - 7637 2402 18 0.417 6.1360101915 20.8864374235 -4.3933835650 # SOLV-2402-TIP3-H2-HT - 7638 2403 60 -0.834 12.2200624091 22.8398144984 7.6745360808 # SOLV-2403-TIP3-OH2-OT - 7639 2403 18 0.417 11.5441610160 23.0257281042 6.9934400199 # SOLV-2403-TIP3-H1-HT - 7640 2403 18 0.417 13.0356100585 22.8565402382 7.1192644190 # SOLV-2403-TIP3-H2-HT - 7641 2404 60 -0.834 8.8820623013 22.7912128470 0.2549545492 # SOLV-2404-TIP3-OH2-OT - 7642 2404 18 0.417 8.2192287677 22.9810726363 0.9511541388 # SOLV-2404-TIP3-H1-HT - 7643 2404 18 0.417 9.5929903421 22.3501438842 0.7725647780 # SOLV-2404-TIP3-H2-HT - 7644 2405 60 -0.834 8.8554239238 21.1371765342 9.5776808092 # SOLV-2405-TIP3-OH2-OT - 7645 2405 18 0.417 8.7030476964 21.8393095340 10.2429300500 # SOLV-2405-TIP3-H1-HT - 7646 2405 18 0.417 8.4898580670 21.5548997662 8.7756907757 # SOLV-2405-TIP3-H2-HT - 7647 2406 60 -0.834 -0.1696858630 23.1252518107 2.4414385237 # SOLV-2406-TIP3-OH2-OT - 7648 2406 18 0.417 -0.0505499320 22.9131095364 1.4912226421 # SOLV-2406-TIP3-H1-HT - 7649 2406 18 0.417 0.6626619185 22.7944634975 2.8146513066 # SOLV-2406-TIP3-H2-HT - 7650 2407 60 -0.834 0.8344421595 22.4753408733 6.0882298919 # SOLV-2407-TIP3-OH2-OT - 7651 2407 18 0.417 1.2391714646 22.2012992324 5.2322778389 # SOLV-2407-TIP3-H1-HT - 7652 2407 18 0.417 0.8499914902 23.4534970534 5.9954743820 # SOLV-2407-TIP3-H2-HT - 7653 2408 60 -0.834 7.6816922903 22.3245864245 -2.1777364824 # SOLV-2408-TIP3-OH2-OT - 7654 2408 18 0.417 8.2204069152 22.5992543044 -1.4040398411 # SOLV-2408-TIP3-H1-HT - 7655 2408 18 0.417 8.2474860787 22.6357597151 -2.9275962066 # SOLV-2408-TIP3-H2-HT - 7656 2409 60 -0.834 -1.0980307158 23.0029760873 9.8490699538 # SOLV-2409-TIP3-OH2-OT - 7657 2409 18 0.417 -1.1503273441 23.9259465083 10.1348833578 # SOLV-2409-TIP3-H1-HT - 7658 2409 18 0.417 -2.0564137626 22.8263377096 9.7249901246 # SOLV-2409-TIP3-H2-HT - 7659 2410 60 -0.834 11.6298145488 13.8872463140 -2.2211027203 # SOLV-2410-TIP3-OH2-OT - 7660 2410 18 0.417 10.7454246686 14.1665306035 -1.9105712606 # SOLV-2410-TIP3-H1-HT - 7661 2410 18 0.417 11.9951794082 14.7241413033 -2.5744833622 # SOLV-2410-TIP3-H2-HT - 7662 2411 60 -0.834 -0.6735220726 22.8987300305 -0.2806003202 # SOLV-2411-TIP3-OH2-OT - 7663 2411 18 0.417 -0.5836687523 23.5151913121 -1.0239187373 # SOLV-2411-TIP3-H1-HT - 7664 2411 18 0.417 -1.0901731966 22.1386985412 -0.7056071122 # SOLV-2411-TIP3-H2-HT - 7665 2412 60 -0.834 10.7330368915 20.0276025352 11.6418347321 # SOLV-2412-TIP3-OH2-OT - 7666 2412 18 0.417 10.0638498561 20.3172167781 11.0007579542 # SOLV-2412-TIP3-H1-HT - 7667 2412 18 0.417 10.7928726854 19.0741022888 11.4335900158 # SOLV-2412-TIP3-H2-HT - 7668 2413 60 -0.834 0.5826957433 14.9373860028 5.7908068504 # SOLV-2413-TIP3-OH2-OT - 7669 2413 18 0.417 -0.1859021744 14.8712164999 5.1897499101 # SOLV-2413-TIP3-H1-HT - 7670 2413 18 0.417 0.2409442527 15.5972489596 6.4263310800 # SOLV-2413-TIP3-H2-HT - 7671 2414 60 -0.834 5.3298433667 14.6217709509 9.1593760100 # SOLV-2414-TIP3-OH2-OT - 7672 2414 18 0.417 5.7829084902 14.0994079847 9.8543133411 # SOLV-2414-TIP3-H1-HT - 7673 2414 18 0.417 4.3831173370 14.4530341605 9.3485938994 # SOLV-2414-TIP3-H2-HT - 7674 2415 60 -0.834 8.3556976734 18.4089075971 9.9299963563 # SOLV-2415-TIP3-OH2-OT - 7675 2415 18 0.417 7.6777068327 18.3578724730 10.6404234994 # SOLV-2415-TIP3-H1-HT - 7676 2415 18 0.417 8.3485654679 19.3587020401 9.6989945120 # SOLV-2415-TIP3-H2-HT - 7677 2416 60 -0.834 9.3603512863 23.0003225144 -4.1939548446 # SOLV-2416-TIP3-OH2-OT - 7678 2416 18 0.417 9.5056349392 23.2197545702 -5.1212576592 # SOLV-2416-TIP3-H1-HT - 7679 2416 18 0.417 10.0917294950 23.4924341457 -3.7596249887 # SOLV-2416-TIP3-H2-HT - 7680 2417 60 -0.834 4.8518074138 17.1298275940 -3.5011293093 # SOLV-2417-TIP3-OH2-OT - 7681 2417 18 0.417 4.2732561383 16.9545763031 -2.7316971272 # SOLV-2417-TIP3-H1-HT - 7682 2417 18 0.417 4.4966511067 16.4724338231 -4.1369203811 # SOLV-2417-TIP3-H2-HT - 7683 2418 60 -0.834 0.6752487918 19.9386635713 7.0687891690 # SOLV-2418-TIP3-OH2-OT - 7684 2418 18 0.417 -0.0808447180 19.9989792576 7.6907827211 # SOLV-2418-TIP3-H1-HT - 7685 2418 18 0.417 0.7609871357 20.8718834247 6.7746539454 # SOLV-2418-TIP3-H2-HT - 7686 2419 60 -0.834 0.6831330837 20.1302870364 1.8850785520 # SOLV-2419-TIP3-OH2-OT - 7687 2419 18 0.417 -0.2844198626 19.9875181698 1.7973666503 # SOLV-2419-TIP3-H1-HT - 7688 2419 18 0.417 0.9641365841 19.8572407801 0.9809178246 # SOLV-2419-TIP3-H2-HT - 7689 2420 60 -0.834 6.1570063051 20.4015118987 0.7040058397 # SOLV-2420-TIP3-OH2-OT - 7690 2420 18 0.417 5.8724260514 21.1986801089 0.2119956685 # SOLV-2420-TIP3-H1-HT - 7691 2420 18 0.417 6.8733504995 20.0585229487 0.1280008562 # SOLV-2420-TIP3-H2-HT - 7692 2421 60 -0.834 5.2602655955 20.6540441728 11.9468207900 # SOLV-2421-TIP3-OH2-OT - 7693 2421 18 0.417 4.7441833480 19.8771205811 12.2540052462 # SOLV-2421-TIP3-H1-HT - 7694 2421 18 0.417 6.1192149613 20.4732195771 12.3722370856 # SOLV-2421-TIP3-H2-HT - 7695 2422 60 -0.834 6.9381946697 19.7831195848 3.2704415470 # SOLV-2422-TIP3-OH2-OT - 7696 2422 18 0.417 6.5491750950 20.2030906835 2.4732685348 # SOLV-2422-TIP3-H1-HT - 7697 2422 18 0.417 7.4320997187 19.0712358236 2.8113706350 # SOLV-2422-TIP3-H2-HT - 7698 2423 60 -0.834 -1.5926183886 20.1575665625 8.5649946396 # SOLV-2423-TIP3-OH2-OT - 7699 2423 18 0.417 -1.4489305436 20.5169187378 9.4502928807 # SOLV-2423-TIP3-H1-HT - 7700 2423 18 0.417 -2.0423781845 19.3089843447 8.7582559204 # SOLV-2423-TIP3-H2-HT - 7701 2424 60 -0.834 1.6028612902 17.4015908589 -4.7020143748 # SOLV-2424-TIP3-OH2-OT - 7702 2424 18 0.417 1.2700506076 17.3606428222 -3.7795122992 # SOLV-2424-TIP3-H1-HT - 7703 2424 18 0.417 1.0517493577 18.1283336045 -5.0601949875 # SOLV-2424-TIP3-H2-HT - 7704 2425 60 -0.834 -5.1077023779 17.0745568225 2.6185112251 # SOLV-2425-TIP3-OH2-OT - 7705 2425 18 0.417 -4.4436655683 17.2146067193 3.3171170999 # SOLV-2425-TIP3-H1-HT - 7706 2425 18 0.417 -4.5938642407 17.1165218166 1.7950312649 # SOLV-2425-TIP3-H2-HT - 7707 2426 60 -0.834 5.9858101949 21.4467345207 7.7256263858 # SOLV-2426-TIP3-OH2-OT - 7708 2426 18 0.417 6.5257625288 20.8957189008 7.1100563740 # SOLV-2426-TIP3-H1-HT - 7709 2426 18 0.417 5.6808795652 20.7466821287 8.3356126936 # SOLV-2426-TIP3-H2-HT - 7710 2427 60 -0.834 3.6654573989 17.6036558582 2.8572941955 # SOLV-2427-TIP3-OH2-OT - 7711 2427 18 0.417 2.7562144680 17.4360796332 3.1692490832 # SOLV-2427-TIP3-H1-HT - 7712 2427 18 0.417 4.1922074772 17.0749689330 3.4938221479 # SOLV-2427-TIP3-H2-HT - 7713 2428 60 -0.834 -1.8950537876 19.2150232227 1.6052276090 # SOLV-2428-TIP3-OH2-OT - 7714 2428 18 0.417 -2.6575894283 19.5556360523 1.0826184033 # SOLV-2428-TIP3-H1-HT - 7715 2428 18 0.417 -1.7035423934 18.3579219710 1.1800732862 # SOLV-2428-TIP3-H2-HT - 7716 2429 60 -0.834 1.3130662837 19.2759355634 -0.6029790341 # SOLV-2429-TIP3-OH2-OT - 7717 2429 18 0.417 2.2870289650 19.2231182108 -0.5449421163 # SOLV-2429-TIP3-H1-HT - 7718 2429 18 0.417 1.1589439875 19.6980003183 -1.4792835948 # SOLV-2429-TIP3-H2-HT - 7719 2430 60 -0.834 7.6183745844 16.9463765873 6.1549497192 # SOLV-2430-TIP3-OH2-OT - 7720 2430 18 0.417 7.0374658592 16.9721722816 6.9445707101 # SOLV-2430-TIP3-H1-HT - 7721 2430 18 0.417 7.0147128213 16.5752567699 5.4905986012 # SOLV-2430-TIP3-H2-HT - 7722 2431 60 -0.834 0.7578338885 20.2893358452 -3.0778009135 # SOLV-2431-TIP3-OH2-OT - 7723 2431 18 0.417 0.2497115575 20.0225877313 -3.8671038132 # SOLV-2431-TIP3-H1-HT - 7724 2431 18 0.417 1.5203179258 20.7380997834 -3.4982736556 # SOLV-2431-TIP3-H2-HT - 7725 2432 60 -0.834 4.3764418999 20.5199669338 4.6884671389 # SOLV-2432-TIP3-OH2-OT - 7726 2432 18 0.417 5.0057204195 19.9594067606 4.2054543595 # SOLV-2432-TIP3-H1-HT - 7727 2432 18 0.417 4.0739906997 19.9144402750 5.3962847507 # SOLV-2432-TIP3-H2-HT - 7728 2433 60 -0.834 -0.6459584978 16.4814523578 1.3316227000 # SOLV-2433-TIP3-OH2-OT - 7729 2433 18 0.417 -1.2496508648 15.7299845337 1.5031879615 # SOLV-2433-TIP3-H1-HT - 7730 2433 18 0.417 0.1252981689 16.0144295528 0.9734775334 # SOLV-2433-TIP3-H2-HT - 7731 2434 60 -0.834 3.2660050824 19.0525128861 6.9894461436 # SOLV-2434-TIP3-OH2-OT - 7732 2434 18 0.417 2.3642182226 19.4232119867 7.0867314569 # SOLV-2434-TIP3-H1-HT - 7733 2434 18 0.417 3.7075107253 19.3233649758 7.8168712155 # SOLV-2434-TIP3-H2-HT - 7734 2435 60 -0.834 7.4245868690 17.5535898796 -2.8420522874 # SOLV-2435-TIP3-OH2-OT - 7735 2435 18 0.417 6.4629866750 17.4901290969 -3.0574701487 # SOLV-2435-TIP3-H1-HT - 7736 2435 18 0.417 7.4944462828 18.4153952182 -2.3915042988 # SOLV-2435-TIP3-H2-HT - 7737 2436 60 -0.834 8.1166200483 19.6897118560 -1.1506361434 # SOLV-2436-TIP3-OH2-OT - 7738 2436 18 0.417 9.0315132811 19.5087285431 -0.8582106354 # SOLV-2436-TIP3-H1-HT - 7739 2436 18 0.417 8.1996060512 20.5529753763 -1.5907664880 # SOLV-2436-TIP3-H2-HT - 7740 2437 60 -0.834 -3.8730443577 22.6421108749 9.9018142336 # SOLV-2437-TIP3-OH2-OT - 7741 2437 18 0.417 -4.0653518905 22.3121489916 10.7957781132 # SOLV-2437-TIP3-H1-HT - 7742 2437 18 0.417 -4.6749876735 22.3950544131 9.4274977570 # SOLV-2437-TIP3-H2-HT - 7743 2438 60 -0.834 2.9471463582 22.2154265534 12.1349501539 # SOLV-2438-TIP3-OH2-OT - 7744 2438 18 0.417 2.3408649151 21.9034825256 11.4392766212 # SOLV-2438-TIP3-H1-HT - 7745 2438 18 0.417 3.7850224305 21.7788030145 11.8722964057 # SOLV-2438-TIP3-H2-HT - 7746 2439 60 -0.834 12.8501118732 19.9339850605 -1.5961902181 # SOLV-2439-TIP3-OH2-OT - 7747 2439 18 0.417 12.3856251058 19.7519200837 -2.4490205012 # SOLV-2439-TIP3-H1-HT - 7748 2439 18 0.417 13.0422369480 20.8841756232 -1.7539474791 # SOLV-2439-TIP3-H2-HT - 7749 2440 60 -0.834 8.8980177034 22.7646430165 6.5466049228 # SOLV-2440-TIP3-OH2-OT - 7750 2440 18 0.417 8.0242522090 22.8159787284 6.1262367551 # SOLV-2440-TIP3-H1-HT - 7751 2440 18 0.417 9.4774459837 22.8443184887 5.7724247619 # SOLV-2440-TIP3-H2-HT - 7752 2441 60 -0.834 -3.1372656153 22.5102372714 -3.3605942944 # SOLV-2441-TIP3-OH2-OT - 7753 2441 18 0.417 -2.9441685391 23.3656945460 -2.9207066427 # SOLV-2441-TIP3-H1-HT - 7754 2441 18 0.417 -4.0681295519 22.3880138807 -3.0753070457 # SOLV-2441-TIP3-H2-HT - 7755 2442 60 -0.834 -2.6854850549 17.6010145744 9.1613354342 # SOLV-2442-TIP3-OH2-OT - 7756 2442 18 0.417 -3.6290506479 17.7486944925 8.9538336863 # SOLV-2442-TIP3-H1-HT - 7757 2442 18 0.417 -2.7384211512 16.8192805452 9.7329345607 # SOLV-2442-TIP3-H2-HT - 7758 2443 60 -0.834 6.2591077082 17.1263612077 8.5587176289 # SOLV-2443-TIP3-OH2-OT - 7759 2443 18 0.417 7.0703199706 17.2338756498 9.0874788688 # SOLV-2443-TIP3-H1-HT - 7760 2443 18 0.417 5.9507418117 16.2245948535 8.8033661380 # SOLV-2443-TIP3-H2-HT - 7761 2444 60 -0.834 7.1286528364 16.4541367811 -0.2102863584 # SOLV-2444-TIP3-OH2-OT - 7762 2444 18 0.417 7.2866086496 16.8466917728 -1.0902633013 # SOLV-2444-TIP3-H1-HT - 7763 2444 18 0.417 7.5955324130 17.0780065135 0.3845230177 # SOLV-2444-TIP3-H2-HT - 7764 2445 60 -0.834 3.9320150237 18.7983649181 0.3617981490 # SOLV-2445-TIP3-OH2-OT - 7765 2445 18 0.417 4.7348033599 19.3456997460 0.4882916147 # SOLV-2445-TIP3-H1-HT - 7766 2445 18 0.417 3.8139773351 18.4450591538 1.2706564669 # SOLV-2445-TIP3-H2-HT - 7767 2446 60 -0.834 4.9344139900 19.4517254259 9.2357269049 # SOLV-2446-TIP3-OH2-OT - 7768 2446 18 0.417 5.0933785732 19.5713167169 10.1867059077 # SOLV-2446-TIP3-H1-HT - 7769 2446 18 0.417 5.3427712234 18.5751471320 9.0543787117 # SOLV-2446-TIP3-H2-HT - 7770 2447 60 -0.834 4.7036451228 15.6042630091 0.8870038900 # SOLV-2447-TIP3-OH2-OT - 7771 2447 18 0.417 4.7087190201 16.2244530830 1.6353030447 # SOLV-2447-TIP3-H1-HT - 7772 2447 18 0.417 5.5884144939 15.7866396327 0.4927982820 # SOLV-2447-TIP3-H2-HT - 7773 2448 60 -0.834 0.7139168894 16.9820697048 -2.1393256095 # SOLV-2448-TIP3-OH2-OT - 7774 2448 18 0.417 0.6008326530 17.7181917428 -1.5098408167 # SOLV-2448-TIP3-H1-HT - 7775 2448 18 0.417 1.6022517183 16.6672555329 -1.8628455418 # SOLV-2448-TIP3-H2-HT - 7776 2449 60 -0.834 10.8264783854 17.4777338749 10.3942569814 # SOLV-2449-TIP3-OH2-OT - 7777 2449 18 0.417 9.8749566149 17.6860677482 10.2525050430 # SOLV-2449-TIP3-H1-HT - 7778 2449 18 0.417 11.0320866769 17.0994384183 9.5247912744 # SOLV-2449-TIP3-H2-HT - 7779 2450 60 -0.834 9.5089076299 21.0176700250 4.0503560897 # SOLV-2450-TIP3-OH2-OT - 7780 2450 18 0.417 8.5914328104 20.7068200619 4.0328184586 # SOLV-2450-TIP3-H1-HT - 7781 2450 18 0.417 9.9220011819 20.3933892475 4.6807540246 # SOLV-2450-TIP3-H2-HT - 7782 2451 60 -0.834 -2.9669882298 19.8209812091 -4.4077050155 # SOLV-2451-TIP3-OH2-OT - 7783 2451 18 0.417 -2.9259534055 20.5503867671 -3.7695461901 # SOLV-2451-TIP3-H1-HT - 7784 2451 18 0.417 -3.6112162039 19.2119671556 -3.9979192762 # SOLV-2451-TIP3-H2-HT - 7785 2452 60 -0.834 -1.9796355796 14.6741689280 4.6557349205 # SOLV-2452-TIP3-OH2-OT - 7786 2452 18 0.417 -2.0037878693 14.4776285715 3.6944707273 # SOLV-2452-TIP3-H1-HT - 7787 2452 18 0.417 -2.3120567347 13.8351642239 5.0408951124 # SOLV-2452-TIP3-H2-HT - 7788 2453 60 -0.834 -2.6198018869 22.5240363140 12.7133950390 # SOLV-2453-TIP3-OH2-OT - 7789 2453 18 0.417 -2.0812551535 21.7358653228 12.5902916757 # SOLV-2453-TIP3-H1-HT - 7790 2453 18 0.417 -2.8204016617 22.5157336773 13.6715540866 # SOLV-2453-TIP3-H2-HT - 7791 2454 60 -0.834 1.4402463957 23.2825682805 -2.3776172026 # SOLV-2454-TIP3-OH2-OT - 7792 2454 18 0.417 1.3396870103 22.6359624432 -1.6739633951 # SOLV-2454-TIP3-H1-HT - 7793 2454 18 0.417 1.9747743440 22.7887013488 -3.0282567313 # SOLV-2454-TIP3-H2-HT - 7794 2455 60 -0.834 1.0618690485 21.2746890550 10.1059581366 # SOLV-2455-TIP3-OH2-OT - 7795 2455 18 0.417 0.3650961410 21.9459598351 9.9348026278 # SOLV-2455-TIP3-H1-HT - 7796 2455 18 0.417 1.7452165120 21.5082522273 9.4346994533 # SOLV-2455-TIP3-H2-HT - 7797 2456 60 -0.834 2.9063982922 21.6637775107 -4.0699038738 # SOLV-2456-TIP3-OH2-OT - 7798 2456 18 0.417 2.8781051057 21.8630889616 -5.0322927595 # SOLV-2456-TIP3-H1-HT - 7799 2456 18 0.417 3.8763368986 21.5492692044 -3.9494672986 # SOLV-2456-TIP3-H2-HT - 7800 2457 60 -0.834 6.6440631116 23.8737531109 13.5000455380 # SOLV-2457-TIP3-OH2-OT - 7801 2457 18 0.417 7.1685048948 23.3001622152 12.9183193511 # SOLV-2457-TIP3-H1-HT - 7802 2457 18 0.417 6.0630461639 23.2276640176 13.9333136815 # SOLV-2457-TIP3-H2-HT - 7803 2458 60 -0.834 1.5515379988 18.7162446048 10.9622646638 # SOLV-2458-TIP3-OH2-OT - 7804 2458 18 0.417 1.6424590673 18.0921171467 10.2105813122 # SOLV-2458-TIP3-H1-HT - 7805 2458 18 0.417 1.4127054424 19.5714609846 10.4997713090 # SOLV-2458-TIP3-H2-HT - 7806 2459 60 -0.834 1.8677439847 17.0607507758 8.6846578001 # SOLV-2459-TIP3-OH2-OT - 7807 2459 18 0.417 2.4154771968 17.4668594436 7.9890304823 # SOLV-2459-TIP3-H1-HT - 7808 2459 18 0.417 1.0023357019 16.9755484337 8.2290309101 # SOLV-2459-TIP3-H2-HT - 7809 2460 60 -0.834 3.2070236925 22.0567567247 8.6557388054 # SOLV-2460-TIP3-OH2-OT - 7810 2460 18 0.417 4.0925856728 21.8460967488 8.3183538143 # SOLV-2460-TIP3-H1-HT - 7811 2460 18 0.417 3.1919566224 23.0310639941 8.6135818891 # SOLV-2460-TIP3-H2-HT - 7812 2461 60 -0.834 7.5349932761 20.1440395793 13.5731494603 # SOLV-2461-TIP3-OH2-OT - 7813 2461 18 0.417 7.7108127428 19.1948972742 13.4744209255 # SOLV-2461-TIP3-H1-HT - 7814 2461 18 0.417 8.4261615846 20.5199577170 13.5240670851 # SOLV-2461-TIP3-H2-HT - 7815 2462 60 -0.834 8.8693670155 23.1171454137 11.6687804890 # SOLV-2462-TIP3-OH2-OT - 7816 2462 18 0.417 8.6966288443 24.0482238084 11.4864049309 # SOLV-2462-TIP3-H1-HT - 7817 2462 18 0.417 9.8544126178 23.1188245274 11.7342531039 # SOLV-2462-TIP3-H2-HT - 7818 2463 60 -0.834 -0.0846905054 19.3682348515 13.1371173067 # SOLV-2463-TIP3-OH2-OT - 7819 2463 18 0.417 -0.8560405067 18.7833577529 12.9857495017 # SOLV-2463-TIP3-H1-HT - 7820 2463 18 0.417 0.4294015775 19.2260967347 12.3126743265 # SOLV-2463-TIP3-H2-HT - 7821 2464 60 -0.834 2.5406966047 14.3423134919 9.2140139458 # SOLV-2464-TIP3-OH2-OT - 7822 2464 18 0.417 2.2951703436 15.2651079159 9.0009949089 # SOLV-2464-TIP3-H1-HT - 7823 2464 18 0.417 1.8452665225 13.8437642816 8.7321193627 # SOLV-2464-TIP3-H2-HT - 7824 2465 60 -0.834 3.8099417483 18.4386283561 12.5382236137 # SOLV-2465-TIP3-OH2-OT - 7825 2465 18 0.417 3.3279269691 18.1282883119 13.3311472816 # SOLV-2465-TIP3-H1-HT - 7826 2465 18 0.417 3.0578304741 18.4824279488 11.9098576290 # SOLV-2465-TIP3-H2-HT - 7827 2466 60 -0.834 6.4927124886 17.9305871369 11.8162472305 # SOLV-2466-TIP3-OH2-OT - 7828 2466 18 0.417 5.5643386831 17.8719977514 12.1195553461 # SOLV-2466-TIP3-H1-HT - 7829 2466 18 0.417 6.9491281471 17.2977351405 12.4065103491 # SOLV-2466-TIP3-H2-HT - 7830 2467 60 -0.834 8.2107921693 16.5742502371 13.5567529117 # SOLV-2467-TIP3-OH2-OT - 7831 2467 18 0.417 8.1843550638 15.5996161861 13.4394923357 # SOLV-2467-TIP3-H1-HT - 7832 2467 18 0.417 7.9183375252 16.6813909341 14.4860218278 # SOLV-2467-TIP3-H2-HT - 7833 2468 60 -0.834 -2.1228644945 17.4682597923 12.8424381333 # SOLV-2468-TIP3-OH2-OT - 7834 2468 18 0.417 -2.1412166615 16.6548712946 12.2971992263 # SOLV-2468-TIP3-H1-HT - 7835 2468 18 0.417 -1.9794185290 17.0737430172 13.7310643625 # SOLV-2468-TIP3-H2-HT - 7836 2469 60 -0.834 2.6085621141 13.6681494405 11.8565105184 # SOLV-2469-TIP3-OH2-OT - 7837 2469 18 0.417 3.1738434954 12.8773942063 11.7467837398 # SOLV-2469-TIP3-H1-HT - 7838 2469 18 0.417 2.5198846376 13.9341826678 10.9162950300 # SOLV-2469-TIP3-H2-HT - 7839 2470 60 -0.834 3.1915119670 15.3027921950 13.9442478747 # SOLV-2470-TIP3-OH2-OT - 7840 2470 18 0.417 3.0444475719 14.7606236985 13.1364783316 # SOLV-2470-TIP3-H1-HT - 7841 2470 18 0.417 2.5604176777 16.0400212220 13.8095952000 # SOLV-2470-TIP3-H2-HT - 7842 2471 60 -0.834 13.2840708892 22.7329449479 1.3088995525 # SOLV-2471-TIP3-OH2-OT - 7843 2471 18 0.417 12.4028229351 22.3522255914 1.5200379557 # SOLV-2471-TIP3-H1-HT - 7844 2471 18 0.417 13.7394981054 22.7084293700 2.1730329562 # SOLV-2471-TIP3-H2-HT - 7845 2472 60 -0.834 13.2846694964 22.6153482921 -2.1696337564 # SOLV-2472-TIP3-OH2-OT - 7846 2472 18 0.417 12.4908024856 23.0709191659 -2.5233201033 # SOLV-2472-TIP3-H1-HT - 7847 2472 18 0.417 13.4952711510 23.1876025514 -1.4184569910 # SOLV-2472-TIP3-H2-HT - 7848 2473 60 -0.834 11.7930674013 19.8331280832 -4.0845578063 # SOLV-2473-TIP3-OH2-OT - 7849 2473 18 0.417 11.5596301791 20.3414020528 -4.8702292493 # SOLV-2473-TIP3-H1-HT - 7850 2473 18 0.417 11.5088123820 18.9323005053 -4.3682926843 # SOLV-2473-TIP3-H2-HT - 7851 2474 60 -0.834 10.8210796359 21.4796847407 1.7158754832 # SOLV-2474-TIP3-OH2-OT - 7852 2474 18 0.417 10.8368276883 20.5440378763 1.4516063593 # SOLV-2474-TIP3-H1-HT - 7853 2474 18 0.417 10.4226026344 21.4175792866 2.6170945333 # SOLV-2474-TIP3-H2-HT - 7854 2475 60 -0.834 -4.4688462222 22.6345454388 6.0790775499 # SOLV-2475-TIP3-OH2-OT - 7855 2475 18 0.417 -4.3270362153 22.7746980330 5.1179102674 # SOLV-2475-TIP3-H1-HT - 7856 2475 18 0.417 -3.5330688568 22.6058022124 6.3916371773 # SOLV-2475-TIP3-H2-HT - 7857 2476 60 -0.834 11.5476233627 23.3604684163 11.8417578019 # SOLV-2476-TIP3-OH2-OT - 7858 2476 18 0.417 12.2068372123 22.6400195548 11.8314345037 # SOLV-2476-TIP3-H1-HT - 7859 2476 18 0.417 11.8303951115 23.8975320837 11.0695855806 # SOLV-2476-TIP3-H2-HT - 7860 2477 60 -0.834 13.2077161472 21.1691206105 11.7268918685 # SOLV-2477-TIP3-OH2-OT - 7861 2477 18 0.417 12.3089797638 20.7788684903 11.6554395600 # SOLV-2477-TIP3-H1-HT - 7862 2477 18 0.417 13.7226475421 20.3494622543 11.8853006615 # SOLV-2477-TIP3-H2-HT - 7863 2478 60 -0.834 11.0315951330 17.3709698006 -4.8745198256 # SOLV-2478-TIP3-OH2-OT - 7864 2478 18 0.417 11.5410342113 16.6874494813 -4.4016945636 # SOLV-2478-TIP3-H1-HT - 7865 2478 18 0.417 10.1828445928 16.9383918122 -5.0632567716 # SOLV-2478-TIP3-H2-HT - 7866 2479 60 -0.834 10.6878097115 18.9992858249 0.0200346112 # SOLV-2479-TIP3-OH2-OT - 7867 2479 18 0.417 10.9252306709 18.0429713514 0.0886719282 # SOLV-2479-TIP3-H1-HT - 7868 2479 18 0.417 11.4628928048 19.3263954464 -0.4789245672 # SOLV-2479-TIP3-H2-HT - 7869 2480 60 -0.834 11.0055169745 19.2503703092 5.6532094458 # SOLV-2480-TIP3-OH2-OT - 7870 2480 18 0.417 11.9606879483 19.4186267361 5.4713583868 # SOLV-2480-TIP3-H1-HT - 7871 2480 18 0.417 10.9886731973 19.4917271208 6.5935632036 # SOLV-2480-TIP3-H2-HT - 7872 2481 60 -0.834 11.3578855473 20.2923022355 8.3486553616 # SOLV-2481-TIP3-OH2-OT - 7873 2481 18 0.417 10.4700343381 20.5158798703 8.6784752201 # SOLV-2481-TIP3-H1-HT - 7874 2481 18 0.417 11.7160387015 21.1850992724 8.1596134239 # SOLV-2481-TIP3-H2-HT - 7875 2482 60 -0.834 -4.4875640275 18.6409200037 11.9862829389 # SOLV-2482-TIP3-OH2-OT - 7876 2482 18 0.417 -3.5912790471 18.3474369600 12.2541128146 # SOLV-2482-TIP3-H1-HT - 7877 2482 18 0.417 -4.9590631260 17.7837246433 12.0232189062 # SOLV-2482-TIP3-H2-HT - 7878 2483 60 -0.834 13.5638804638 14.4207663232 13.6070948813 # SOLV-2483-TIP3-OH2-OT - 7879 2483 18 0.417 14.1635020674 13.7889083617 13.1539336497 # SOLV-2483-TIP3-H1-HT - 7880 2483 18 0.417 13.5078431764 15.1384317417 12.9373199459 # SOLV-2483-TIP3-H2-HT - 7881 2484 60 -0.834 11.1442475493 16.2769933482 0.2038333135 # SOLV-2484-TIP3-OH2-OT - 7882 2484 18 0.417 11.3216069400 15.8090222260 1.0445134446 # SOLV-2484-TIP3-H1-HT - 7883 2484 18 0.417 10.4916790546 15.6653266901 -0.1999325770 # SOLV-2484-TIP3-H2-HT - 7884 2485 60 -0.834 -3.4586766248 17.0306595280 4.9641547821 # SOLV-2485-TIP3-OH2-OT - 7885 2485 18 0.417 -2.9902497386 16.1710494834 4.9058488486 # SOLV-2485-TIP3-H1-HT - 7886 2485 18 0.417 -2.7120733125 17.6306893663 5.1224996109 # SOLV-2485-TIP3-H2-HT - 7887 2486 60 -0.834 -5.2394689654 20.0340332690 5.6372128687 # SOLV-2486-TIP3-OH2-OT - 7888 2486 18 0.417 -4.4856036965 19.7916154179 5.0677901456 # SOLV-2486-TIP3-H1-HT - 7889 2486 18 0.417 -5.0231257186 20.9667624293 5.8244621640 # SOLV-2486-TIP3-H2-HT - 7890 2487 60 -0.834 12.9238502739 16.2169191447 11.6642022639 # SOLV-2487-TIP3-OH2-OT - 7891 2487 18 0.417 12.1071395934 16.7565769858 11.5944094658 # SOLV-2487-TIP3-H1-HT - 7892 2487 18 0.417 12.7393113705 15.5790515005 10.9441604176 # SOLV-2487-TIP3-H2-HT - 7893 2488 60 -0.834 13.0820047338 16.0133524000 -3.2621718492 # SOLV-2488-TIP3-OH2-OT - 7894 2488 18 0.417 13.7673742491 15.4482748214 -3.6528626594 # SOLV-2488-TIP3-H1-HT - 7895 2488 18 0.417 13.6444038517 16.7147181202 -2.8736610931 # SOLV-2488-TIP3-H2-HT - 7896 2489 60 -0.834 -4.7911817062 16.4665520372 -0.2973049125 # SOLV-2489-TIP3-OH2-OT - 7897 2489 18 0.417 -5.7417481484 16.4215389344 -0.1032374439 # SOLV-2489-TIP3-H1-HT - 7898 2489 18 0.417 -4.8074322734 16.8924330603 -1.1817243726 # SOLV-2489-TIP3-H2-HT - 7899 2490 60 -0.834 -4.5755430242 14.9893776910 8.2793218106 # SOLV-2490-TIP3-OH2-OT - 7900 2490 18 0.417 -5.3481437677 14.8178186375 8.8375782943 # SOLV-2490-TIP3-H1-HT - 7901 2490 18 0.417 -4.9773052636 15.5217779713 7.5641565723 # SOLV-2490-TIP3-H2-HT - 7902 2491 60 -0.834 12.0007977004 14.3097677144 9.8591766667 # SOLV-2491-TIP3-OH2-OT - 7903 2491 18 0.417 11.2198825756 14.3860940500 9.2795540015 # SOLV-2491-TIP3-H1-HT - 7904 2491 18 0.417 12.2974755994 13.3974802363 9.6279023712 # SOLV-2491-TIP3-H2-HT - 7905 2492 60 -0.834 5.3078438651 15.7878180514 4.1845752966 # SOLV-2492-TIP3-OH2-OT - 7906 2492 18 0.417 4.6890482563 15.0820438855 4.4627238046 # SOLV-2492-TIP3-H1-HT - 7907 2492 18 0.417 6.0708252891 15.2781762379 3.8467864368 # SOLV-2492-TIP3-H2-HT - 7908 2493 60 -0.834 10.3581994213 14.1047623355 4.4158381858 # SOLV-2493-TIP3-OH2-OT - 7909 2493 18 0.417 10.9575459248 14.5652032608 3.7884075026 # SOLV-2493-TIP3-H1-HT - 7910 2493 18 0.417 9.4815539862 14.2981709759 4.0306627303 # SOLV-2493-TIP3-H2-HT - 7911 2494 60 -0.834 12.0821303606 15.0106397224 2.5032308572 # SOLV-2494-TIP3-OH2-OT - 7912 2494 18 0.417 12.8523388003 14.4795439562 2.2065831377 # SOLV-2494-TIP3-H1-HT - 7913 2494 18 0.417 12.5262131968 15.8657465364 2.7138827521 # SOLV-2494-TIP3-H2-HT - 7914 2495 60 -0.834 -2.1646929793 14.2049388156 1.9119881961 # SOLV-2495-TIP3-OH2-OT - 7915 2495 18 0.417 -3.1030447333 14.0959721878 1.6502104952 # SOLV-2495-TIP3-H1-HT - 7916 2495 18 0.417 -1.7362030858 13.4757961072 1.4393745408 # SOLV-2495-TIP3-H2-HT - 7917 2496 60 -0.834 -3.5669319085 14.2509810186 -2.4494457360 # SOLV-2496-TIP3-OH2-OT - 7918 2496 18 0.417 -2.9445773602 14.7949890727 -2.9657470984 # SOLV-2496-TIP3-H1-HT - 7919 2496 18 0.417 -3.9315688139 14.9284750225 -1.8579205787 # SOLV-2496-TIP3-H2-HT - 7920 2497 60 -0.834 2.1300690331 14.9759657516 1.9387158204 # SOLV-2497-TIP3-OH2-OT - 7921 2497 18 0.417 3.0049172890 15.1387162974 1.5496909734 # SOLV-2497-TIP3-H1-HT - 7922 2497 18 0.417 2.2981113388 14.2011303154 2.4866692700 # SOLV-2497-TIP3-H2-HT - 7923 2498 60 -0.834 7.7329163240 14.4595290936 3.3825298953 # SOLV-2498-TIP3-OH2-OT - 7924 2498 18 0.417 7.9453959087 14.2194791465 2.4698044898 # SOLV-2498-TIP3-H1-HT - 7925 2498 18 0.417 7.4024004214 13.5926045653 3.7235485961 # SOLV-2498-TIP3-H2-HT - 7926 2499 60 -0.834 9.2286891205 14.5448260892 -0.7875183367 # SOLV-2499-TIP3-OH2-OT - 7927 2499 18 0.417 8.3974741978 15.0336861527 -0.6451591169 # SOLV-2499-TIP3-H1-HT - 7928 2499 18 0.417 8.9145062932 13.6236356516 -0.6477632134 # SOLV-2499-TIP3-H2-HT - 7929 2500 60 -0.834 -1.3364852734 15.9191175579 -3.7294411599 # SOLV-2500-TIP3-OH2-OT - 7930 2500 18 0.417 -0.7333444730 16.0168712890 -4.4731305514 # SOLV-2500-TIP3-H1-HT - 7931 2500 18 0.417 -0.7644532188 16.2157994796 -2.9915414186 # SOLV-2500-TIP3-H2-HT - 7932 2501 60 -0.834 3.3075836477 16.6822432466 -1.2669573858 # SOLV-2501-TIP3-OH2-OT - 7933 2501 18 0.417 3.6691758197 16.0109365420 -0.6587427507 # SOLV-2501-TIP3-H1-HT - 7934 2501 18 0.417 3.5183247601 17.4881689652 -0.7493836412 # SOLV-2501-TIP3-H2-HT - 7935 2502 60 -0.834 -2.3468878066 14.9900967891 11.5351558918 # SOLV-2502-TIP3-OH2-OT - 7936 2502 18 0.417 -2.8715269778 14.2116014410 11.8199736117 # SOLV-2502-TIP3-H1-HT - 7937 2502 18 0.417 -1.4898341745 14.7809603247 11.9638932823 # SOLV-2502-TIP3-H2-HT - 7938 2503 60 -0.834 -0.1975723201 14.3058040200 13.1335286232 # SOLV-2503-TIP3-OH2-OT - 7939 2503 18 0.417 0.6810362102 14.0008395904 12.8408127897 # SOLV-2503-TIP3-H1-HT - 7940 2503 18 0.417 -0.5592282152 13.4970474491 13.5470963464 # SOLV-2503-TIP3-H2-HT - 7941 2504 60 -0.834 8.3563355710 13.8186679047 13.2482627136 # SOLV-2504-TIP3-OH2-OT - 7942 2504 18 0.417 8.2392183069 13.3238447531 14.0881062540 # SOLV-2504-TIP3-H1-HT - 7943 2504 18 0.417 9.3006270914 13.6450734913 13.0526754293 # SOLV-2504-TIP3-H2-HT - 7944 2505 60 -0.834 17.0041023951 22.4515956003 6.7623030777 # SOLV-2505-TIP3-OH2-OT - 7945 2505 18 0.417 17.0111361358 21.6646699539 7.3395360413 # SOLV-2505-TIP3-H1-HT - 7946 2505 18 0.417 17.5619823282 23.0580357212 7.2619374595 # SOLV-2505-TIP3-H2-HT - 7947 2506 60 -0.834 14.6992458931 20.4459964747 0.4788154765 # SOLV-2506-TIP3-OH2-OT - 7948 2506 18 0.417 14.2466944189 21.2616556419 0.7639507723 # SOLV-2506-TIP3-H1-HT - 7949 2506 18 0.417 14.0535822333 20.0896183791 -0.1549577162 # SOLV-2506-TIP3-H2-HT - 7950 2507 60 -0.834 15.1539671307 22.5135659081 3.3985903854 # SOLV-2507-TIP3-OH2-OT - 7951 2507 18 0.417 15.4235770135 21.6013361434 3.6595436876 # SOLV-2507-TIP3-H1-HT - 7952 2507 18 0.417 15.9022407802 22.7829089470 2.8548068603 # SOLV-2507-TIP3-H2-HT - 7953 2508 60 -0.834 19.2832534831 17.8666329082 3.2784018160 # SOLV-2508-TIP3-OH2-OT - 7954 2508 18 0.417 19.3634002825 18.7337604454 2.8307495894 # SOLV-2508-TIP3-H1-HT - 7955 2508 18 0.417 18.7988413180 17.3571628877 2.5921859021 # SOLV-2508-TIP3-H2-HT - 7956 2509 60 -0.834 15.9989536007 20.0299544466 4.0986159790 # SOLV-2509-TIP3-OH2-OT - 7957 2509 18 0.417 16.6443414713 19.5768033713 4.6774997172 # SOLV-2509-TIP3-H1-HT - 7958 2509 18 0.417 16.2654744837 19.6783845170 3.2234458924 # SOLV-2509-TIP3-H2-HT - 7959 2510 60 -0.834 20.7004476112 21.5775815591 3.6205092177 # SOLV-2510-TIP3-OH2-OT - 7960 2510 18 0.417 21.5191016643 21.0686998514 3.8179119604 # SOLV-2510-TIP3-H1-HT - 7961 2510 18 0.417 20.2748386159 20.9757773231 2.9709316802 # SOLV-2510-TIP3-H2-HT - 7962 2511 60 -0.834 18.1957412907 16.7361123444 7.6908778226 # SOLV-2511-TIP3-OH2-OT - 7963 2511 18 0.417 17.9633991482 17.0450468974 6.7995087102 # SOLV-2511-TIP3-H1-HT - 7964 2511 18 0.417 17.4306663370 17.0538699102 8.2060307562 # SOLV-2511-TIP3-H2-HT - 7965 2512 60 -0.834 17.8311186419 18.4870723960 5.4905342441 # SOLV-2512-TIP3-OH2-OT - 7966 2512 18 0.417 18.4752322222 19.0017774317 6.0212625160 # SOLV-2512-TIP3-H1-HT - 7967 2512 18 0.417 18.4206212761 18.1496268786 4.7761416408 # SOLV-2512-TIP3-H2-HT - 7968 2513 60 -0.834 18.8676854384 23.2903947840 2.2598285360 # SOLV-2513-TIP3-OH2-OT - 7969 2513 18 0.417 18.9385409903 22.9189786211 1.3592943251 # SOLV-2513-TIP3-H1-HT - 7970 2513 18 0.417 19.5486623731 22.7901733761 2.7494022147 # SOLV-2513-TIP3-H2-HT - 7971 2514 60 -0.834 20.1234536155 22.5008033740 6.1641376364 # SOLV-2514-TIP3-OH2-OT - 7972 2514 18 0.417 20.2876427969 22.2765107337 5.2182583886 # SOLV-2514-TIP3-H1-HT - 7973 2514 18 0.417 19.8343046460 23.4319980793 6.0915625121 # SOLV-2514-TIP3-H2-HT - 7974 2515 60 -0.834 17.7102176338 22.9880826944 9.7796066410 # SOLV-2515-TIP3-OH2-OT - 7975 2515 18 0.417 17.6679095260 23.9195976496 10.0472141001 # SOLV-2515-TIP3-H1-HT - 7976 2515 18 0.417 16.7491754237 22.7736243145 9.8082792408 # SOLV-2515-TIP3-H2-HT - 7977 2516 60 -0.834 18.2731268499 22.7800326029 -0.4525946074 # SOLV-2516-TIP3-OH2-OT - 7978 2516 18 0.417 18.0256627907 23.4864440793 -1.0704782771 # SOLV-2516-TIP3-H1-HT - 7979 2516 18 0.417 17.8414112696 22.0143186510 -0.8488861835 # SOLV-2516-TIP3-H2-HT - 7980 2517 60 -0.834 23.5821963739 17.2163691088 -3.3099082210 # SOLV-2517-TIP3-OH2-OT - 7981 2517 18 0.417 22.9800974610 16.9397251535 -2.5968999397 # SOLV-2517-TIP3-H1-HT - 7982 2517 18 0.417 23.2856728048 16.6167837190 -4.0221711511 # SOLV-2517-TIP3-H2-HT - 7983 2518 60 -0.834 19.5649194943 19.9806335592 7.1464099614 # SOLV-2518-TIP3-OH2-OT - 7984 2518 18 0.417 18.7873231045 20.0814651481 7.7398783754 # SOLV-2518-TIP3-H1-HT - 7985 2518 18 0.417 19.6581090353 20.8865706351 6.7786640434 # SOLV-2518-TIP3-H2-HT - 7986 2519 60 -0.834 19.4390419480 20.0960578393 1.7378173484 # SOLV-2519-TIP3-OH2-OT - 7987 2519 18 0.417 18.4743297729 19.9514415785 1.6117349259 # SOLV-2519-TIP3-H1-HT - 7988 2519 18 0.417 19.7749317949 19.8038696586 0.8612378151 # SOLV-2519-TIP3-H2-HT - 7989 2520 60 -0.834 17.2396715603 20.2149466813 8.5770446629 # SOLV-2520-TIP3-OH2-OT - 7990 2520 18 0.417 16.9915919919 20.7137219184 9.3657907711 # SOLV-2520-TIP3-H1-HT - 7991 2520 18 0.417 16.8048511450 19.3522516104 8.7465444008 # SOLV-2520-TIP3-H2-HT - 7992 2521 60 -0.834 20.4540033183 17.5508124016 -4.6538570997 # SOLV-2521-TIP3-OH2-OT - 7993 2521 18 0.417 19.9311745630 17.2736578101 -3.8756208773 # SOLV-2521-TIP3-H1-HT - 7994 2521 18 0.417 19.8829206948 18.2550229085 -5.0129555346 # SOLV-2521-TIP3-H2-HT - 7995 2522 60 -0.834 13.5761047543 17.2483328591 2.7882241077 # SOLV-2522-TIP3-OH2-OT - 7996 2522 18 0.417 14.2887262955 17.3542611930 3.4414305365 # SOLV-2522-TIP3-H1-HT - 7997 2522 18 0.417 14.0488792561 17.1131123345 1.9410439042 # SOLV-2522-TIP3-H2-HT - 7998 2523 60 -0.834 14.7058980801 17.9270014897 -2.1804934942 # SOLV-2523-TIP3-OH2-OT - 7999 2523 18 0.417 15.3448054406 18.4194701719 -2.7387666677 # SOLV-2523-TIP3-H1-HT - 8000 2523 18 0.417 14.1013508843 18.6509641598 -1.9281474074 # SOLV-2523-TIP3-H2-HT - 8001 2524 60 -0.834 21.7864519439 16.9813944634 2.6421455997 # SOLV-2524-TIP3-OH2-OT - 8002 2524 18 0.417 20.9166276693 17.2595304263 2.9978526029 # SOLV-2524-TIP3-H1-HT - 8003 2524 18 0.417 22.3222106333 16.9994322462 3.4497923242 # SOLV-2524-TIP3-H2-HT - 8004 2525 60 -0.834 16.8729677789 19.2393935373 1.5777174678 # SOLV-2525-TIP3-OH2-OT - 8005 2525 18 0.417 16.0807905483 19.5842144896 1.0996834968 # SOLV-2525-TIP3-H1-HT - 8006 2525 18 0.417 16.9672468895 18.3413903419 1.2077258553 # SOLV-2525-TIP3-H2-HT - 8007 2526 60 -0.834 20.3093903356 19.2484088339 -0.6705909395 # SOLV-2526-TIP3-OH2-OT - 8008 2526 18 0.417 21.2633452693 19.4197790292 -0.6814928671 # SOLV-2526-TIP3-H1-HT - 8009 2526 18 0.417 19.9913288395 19.7002460085 -1.4892277630 # SOLV-2526-TIP3-H2-HT - 8010 2527 60 -0.834 19.4317234938 20.2254150886 -3.0385280594 # SOLV-2527-TIP3-OH2-OT - 8011 2527 18 0.417 18.9145477268 19.9274217468 -3.8087598153 # SOLV-2527-TIP3-H1-HT - 8012 2527 18 0.417 20.1658456869 20.6940716022 -3.4852537356 # SOLV-2527-TIP3-H2-HT - 8013 2528 60 -0.834 22.9202445338 20.0190335451 4.2164034071 # SOLV-2528-TIP3-OH2-OT - 8014 2528 18 0.417 23.8289315679 19.8046721855 3.9706606648 # SOLV-2528-TIP3-H1-HT - 8015 2528 18 0.417 22.8655741591 19.6628585481 5.1216528959 # SOLV-2528-TIP3-H2-HT - 8016 2529 60 -0.834 18.0138762316 16.6106536318 1.1396009085 # SOLV-2529-TIP3-OH2-OT - 8017 2529 18 0.417 17.5062733614 15.8316074474 1.4713999950 # SOLV-2529-TIP3-H1-HT - 8018 2529 18 0.417 18.1730065989 16.3428429586 0.2267181406 # SOLV-2529-TIP3-H2-HT - 8019 2530 60 -0.834 22.0181737766 18.6837725843 6.9142765490 # SOLV-2530-TIP3-OH2-OT - 8020 2530 18 0.417 21.2081228999 19.2188616479 7.0409969081 # SOLV-2530-TIP3-H1-HT - 8021 2530 18 0.417 22.5204057823 18.8582929624 7.7350235800 # SOLV-2530-TIP3-H2-HT - 8022 2531 60 -0.834 15.0534850532 22.2704516436 9.8590468716 # SOLV-2531-TIP3-OH2-OT - 8023 2531 18 0.417 14.6176428197 22.0478695372 10.7056187310 # SOLV-2531-TIP3-H1-HT - 8024 2531 18 0.417 14.2990849841 22.5209909945 9.3151619682 # SOLV-2531-TIP3-H2-HT - 8025 2532 60 -0.834 21.6419819337 22.1137003381 12.0032860328 # SOLV-2532-TIP3-OH2-OT - 8026 2532 18 0.417 20.9150585427 21.7140564955 11.4831551274 # SOLV-2532-TIP3-H1-HT - 8027 2532 18 0.417 22.2185917725 22.3754007228 11.2747851394 # SOLV-2532-TIP3-H2-HT - 8028 2533 60 -0.834 15.7403018684 22.5445279547 -3.4548135429 # SOLV-2533-TIP3-OH2-OT - 8029 2533 18 0.417 15.9935046679 23.3862509005 -3.0148533173 # SOLV-2533-TIP3-H1-HT - 8030 2533 18 0.417 14.8332101279 22.4673976700 -3.0889217841 # SOLV-2533-TIP3-H2-HT - 8031 2534 60 -0.834 16.0603266523 17.7262860769 9.1708421226 # SOLV-2534-TIP3-OH2-OT - 8032 2534 18 0.417 15.1324250511 17.9976948447 8.9994152551 # SOLV-2534-TIP3-H1-HT - 8033 2534 18 0.417 15.9263175559 16.9265518297 9.6983796397 # SOLV-2534-TIP3-H2-HT - 8034 2535 60 -0.834 22.9111583546 18.6825791028 0.6494884327 # SOLV-2535-TIP3-OH2-OT - 8035 2535 18 0.417 23.7671385013 18.4187818322 1.0621020548 # SOLV-2535-TIP3-H1-HT - 8036 2535 18 0.417 22.3217199638 18.3732985274 1.3628014183 # SOLV-2535-TIP3-H2-HT - 8037 2536 60 -0.834 22.9964005538 19.3703871625 9.4091030358 # SOLV-2536-TIP3-OH2-OT - 8038 2536 18 0.417 22.9581605688 20.3237194703 9.4528994150 # SOLV-2536-TIP3-H1-HT - 8039 2536 18 0.417 23.7419352792 19.1557981391 10.0106733944 # SOLV-2536-TIP3-H2-HT - 8040 2537 60 -0.834 19.6588572361 16.9217205315 -2.0655732344 # SOLV-2537-TIP3-OH2-OT - 8041 2537 18 0.417 19.5839947846 17.7387450477 -1.5422227845 # SOLV-2537-TIP3-H1-HT - 8042 2537 18 0.417 20.6028482324 16.7253552758 -1.9737100273 # SOLV-2537-TIP3-H2-HT - 8043 2538 60 -0.834 15.8940629177 19.7943333310 -3.8079116251 # SOLV-2538-TIP3-OH2-OT - 8044 2538 18 0.417 16.0895129638 20.7235013616 -3.5796966145 # SOLV-2538-TIP3-H1-HT - 8045 2538 18 0.417 15.2035255695 19.8919603756 -4.4677091258 # SOLV-2538-TIP3-H2-HT - 8046 2539 60 -0.834 16.5242477257 14.7671583799 4.6728726067 # SOLV-2539-TIP3-OH2-OT - 8047 2539 18 0.417 16.6509729699 14.6374366825 3.7123483055 # SOLV-2539-TIP3-H1-HT - 8048 2539 18 0.417 16.3605175274 13.8582244089 4.9836140345 # SOLV-2539-TIP3-H2-HT - 8049 2540 60 -0.834 16.1833357876 22.5991268734 12.7415229031 # SOLV-2540-TIP3-OH2-OT - 8050 2540 18 0.417 16.6375966341 21.7693470488 12.5699584217 # SOLV-2540-TIP3-H1-HT - 8051 2540 18 0.417 16.0384300146 22.5825201474 13.7092125300 # SOLV-2540-TIP3-H2-HT - 8052 2541 60 -0.834 20.1133507416 23.4446785549 -2.5543833623 # SOLV-2541-TIP3-OH2-OT - 8053 2541 18 0.417 19.9852577340 23.0493184888 -1.6846474508 # SOLV-2541-TIP3-H1-HT - 8054 2541 18 0.417 20.7018376429 22.8130416766 -3.0015036281 # SOLV-2541-TIP3-H2-HT - 8055 2542 60 -0.834 19.9668703717 21.4105094780 9.9985191109 # SOLV-2542-TIP3-OH2-OT - 8056 2542 18 0.417 19.1656959407 21.9801230048 9.9511301944 # SOLV-2542-TIP3-H1-HT - 8057 2542 18 0.417 20.4343539705 21.6749394565 9.1956068035 # SOLV-2542-TIP3-H2-HT - 8058 2543 60 -0.834 21.5550667598 21.5969314563 -4.1189633822 # SOLV-2543-TIP3-OH2-OT - 8059 2543 18 0.417 21.5033159771 21.7889009666 -5.0858290460 # SOLV-2543-TIP3-H1-HT - 8060 2543 18 0.417 22.4835207891 21.3651900428 -4.0425364982 # SOLV-2543-TIP3-H2-HT - 8061 2544 60 -0.834 20.3234713163 18.7707712798 10.9568686112 # SOLV-2544-TIP3-OH2-OT - 8062 2544 18 0.417 20.5143682351 18.1086952658 10.2588289440 # SOLV-2544-TIP3-H1-HT - 8063 2544 18 0.417 20.2347528850 19.5853565234 10.4231307211 # SOLV-2544-TIP3-H2-HT - 8064 2545 60 -0.834 20.6795559879 16.9803117629 8.7426828489 # SOLV-2545-TIP3-OH2-OT - 8065 2545 18 0.417 21.1508005306 17.4192633531 8.0089715652 # SOLV-2545-TIP3-H1-HT - 8066 2545 18 0.417 19.7767796872 16.8918833060 8.3554584372 # SOLV-2545-TIP3-H2-HT - 8067 2546 60 -0.834 22.7766985540 22.3244509496 9.1571997510 # SOLV-2546-TIP3-OH2-OT - 8068 2546 18 0.417 22.9093921667 22.0892356736 8.2231462498 # SOLV-2546-TIP3-H1-HT - 8069 2546 18 0.417 22.2976923309 23.1801008397 9.0543152144 # SOLV-2546-TIP3-H2-HT - 8070 2547 60 -0.834 18.7261716139 19.3786939045 13.1048979485 # SOLV-2547-TIP3-OH2-OT - 8071 2547 18 0.417 17.9524841623 18.8034114321 12.9293176271 # SOLV-2547-TIP3-H1-HT - 8072 2547 18 0.417 19.2461309697 19.2473726941 12.2792273779 # SOLV-2547-TIP3-H2-HT - 8073 2548 60 -0.834 21.5686218183 14.3949572689 9.0412328287 # SOLV-2548-TIP3-OH2-OT - 8074 2548 18 0.417 21.2197009905 15.3114801453 8.9627720044 # SOLV-2548-TIP3-H1-HT - 8075 2548 18 0.417 20.9683330155 13.9191858655 8.4362494655 # SOLV-2548-TIP3-H2-HT - 8076 2549 60 -0.834 22.6402909620 18.6011969064 12.5862474826 # SOLV-2549-TIP3-OH2-OT - 8077 2549 18 0.417 22.1246372438 18.3274767375 13.3636782350 # SOLV-2549-TIP3-H1-HT - 8078 2549 18 0.417 21.9197882591 18.7038545360 11.9339151145 # SOLV-2549-TIP3-H2-HT - 8079 2550 60 -0.834 16.7284743961 17.4522853218 12.7988768894 # SOLV-2550-TIP3-OH2-OT - 8080 2550 18 0.417 16.7253357473 16.6488496089 12.2391597219 # SOLV-2550-TIP3-H1-HT - 8081 2550 18 0.417 16.8141097989 17.0476747028 13.6883666484 # SOLV-2550-TIP3-H2-HT - 8082 2551 60 -0.834 21.4112521181 13.7770126582 11.7338816686 # SOLV-2551-TIP3-OH2-OT - 8083 2551 18 0.417 22.2065103182 13.2336905470 11.6987098379 # SOLV-2551-TIP3-H1-HT - 8084 2551 18 0.417 21.3444366095 14.0432728907 10.7908190809 # SOLV-2551-TIP3-H2-HT - 8085 2552 60 -0.834 21.8866052862 15.2792670578 13.9860968402 # SOLV-2552-TIP3-OH2-OT - 8086 2552 18 0.417 21.7432443495 14.8397313940 13.1221680235 # SOLV-2552-TIP3-H1-HT - 8087 2552 18 0.417 21.3451762431 16.0912811339 13.8810325302 # SOLV-2552-TIP3-H2-HT - 8088 2553 60 -0.834 14.3866690598 22.5898459079 6.0568396090 # SOLV-2553-TIP3-OH2-OT - 8089 2553 18 0.417 14.4876097320 22.7998461894 5.1063253566 # SOLV-2553-TIP3-H1-HT - 8090 2553 18 0.417 15.3328556254 22.5470688273 6.3286938716 # SOLV-2553-TIP3-H2-HT - 8091 2554 60 -0.834 14.3465625511 18.6535529353 12.0629139509 # SOLV-2554-TIP3-OH2-OT - 8092 2554 18 0.417 15.2532111512 18.3462991682 12.2718028551 # SOLV-2554-TIP3-H1-HT - 8093 2554 18 0.417 13.8741221331 17.7982227979 12.0663330180 # SOLV-2554-TIP3-H2-HT - 8094 2555 60 -0.834 15.3041719492 17.1497953592 5.0512973318 # SOLV-2555-TIP3-OH2-OT - 8095 2555 18 0.417 15.7059925307 16.2538607296 4.9608395758 # SOLV-2555-TIP3-H1-HT - 8096 2555 18 0.417 16.0954692839 17.6703210128 5.2691520803 # SOLV-2555-TIP3-H2-HT - 8097 2556 60 -0.834 13.5986074282 20.0110096240 5.6380925105 # SOLV-2556-TIP3-OH2-OT - 8098 2556 18 0.417 14.3743197625 19.7337224800 5.1216216873 # SOLV-2556-TIP3-H1-HT - 8099 2556 18 0.417 13.8103740070 20.9529812620 5.7870600614 # SOLV-2556-TIP3-H2-HT - 8100 2557 60 -0.834 14.2654493923 16.5678420324 0.1992178941 # SOLV-2557-TIP3-OH2-OT - 8101 2557 18 0.417 13.3724634143 16.2649997656 -0.0248489058 # SOLV-2557-TIP3-H1-HT - 8102 2557 18 0.417 14.5698500378 16.9296253636 -0.6548657850 # SOLV-2557-TIP3-H2-HT - 8103 2558 60 -0.834 14.2598345870 14.8390625434 8.1653332403 # SOLV-2558-TIP3-OH2-OT - 8104 2558 18 0.417 13.5126411876 14.7797929179 8.7790631352 # SOLV-2558-TIP3-H1-HT - 8105 2558 18 0.417 13.9113475968 15.4899997314 7.5210695012 # SOLV-2558-TIP3-H2-HT - 8106 2559 60 -0.834 16.6281322134 14.3806738699 1.9002213504 # SOLV-2559-TIP3-OH2-OT - 8107 2559 18 0.417 15.6916407488 14.2724778850 1.6188547408 # SOLV-2559-TIP3-H1-HT - 8108 2559 18 0.417 16.9413856329 13.4593305457 1.7937482631 # SOLV-2559-TIP3-H2-HT - 8109 2560 60 -0.834 21.2085136010 14.3607416514 2.0695539426 # SOLV-2560-TIP3-OH2-OT - 8110 2560 18 0.417 21.4746237738 15.2960307127 2.0524557833 # SOLV-2560-TIP3-H1-HT - 8111 2560 18 0.417 21.1236277608 14.2618526631 3.0476646630 # SOLV-2560-TIP3-H2-HT - 8112 2561 60 -0.834 22.2472914359 16.5029478631 -0.9526568291 # SOLV-2561-TIP3-OH2-OT - 8113 2561 18 0.417 21.6889608472 15.9553094074 -0.3792418055 # SOLV-2561-TIP3-H1-HT - 8114 2561 18 0.417 22.3853164315 17.3066291795 -0.4058826062 # SOLV-2561-TIP3-H2-HT - 8115 2562 60 -0.834 16.4995355289 14.9779253210 11.4968454132 # SOLV-2562-TIP3-OH2-OT - 8116 2562 18 0.417 15.9533284256 14.2019866431 11.7386848393 # SOLV-2562-TIP3-H1-HT - 8117 2562 18 0.417 17.3338297025 14.7597429249 11.9604944162 # SOLV-2562-TIP3-H2-HT - 8118 2563 60 -0.834 18.6192099579 14.2813726152 13.1272612857 # SOLV-2563-TIP3-OH2-OT - 8119 2563 18 0.417 19.4956560867 14.0235133338 12.7891144202 # SOLV-2563-TIP3-H1-HT - 8120 2563 18 0.417 18.2771370630 13.4435112169 13.4891809460 # SOLV-2563-TIP3-H2-HT - 8121 2564 60 -0.834 -11.8131209744 -13.8764580700 20.6236630508 # SOLV-2564-TIP3-OH2-OT - 8122 2564 18 0.417 -12.0054306693 -12.9370584054 20.4039190980 # SOLV-2564-TIP3-H1-HT - 8123 2564 18 0.417 -12.5083687316 -14.3085694501 20.0961481823 # SOLV-2564-TIP3-H2-HT - 8124 2565 60 -0.834 -9.4716107785 -11.7958086821 22.8102122156 # SOLV-2565-TIP3-OH2-OT - 8125 2565 18 0.417 -10.2511609443 -12.3631374965 22.8577928548 # SOLV-2565-TIP3-H1-HT - 8126 2565 18 0.417 -9.4946958571 -11.3828264335 23.6928044724 # SOLV-2565-TIP3-H2-HT - 8127 2566 60 -0.834 -22.9707009166 -17.0037587723 19.5651530872 # SOLV-2566-TIP3-OH2-OT - 8128 2566 18 0.417 -22.8257137953 -16.2053536916 20.1247505375 # SOLV-2566-TIP3-H1-HT - 8129 2566 18 0.417 -23.9238815547 -16.9667605533 19.4267112492 # SOLV-2566-TIP3-H2-HT - 8130 2567 60 -0.834 -22.5590556703 -15.2134776258 21.5261121977 # SOLV-2567-TIP3-OH2-OT - 8131 2567 18 0.417 -22.3255719931 -15.9983923644 22.0507045991 # SOLV-2567-TIP3-H1-HT - 8132 2567 18 0.417 -21.9211214009 -14.5586737304 21.9198155996 # SOLV-2567-TIP3-H2-HT - 8133 2568 60 -0.834 -12.1486987097 -6.3698927668 22.6753986591 # SOLV-2568-TIP3-OH2-OT - 8134 2568 18 0.417 -11.7028150943 -7.0694365468 22.1619003750 # SOLV-2568-TIP3-H1-HT - 8135 2568 18 0.417 -12.6288150231 -6.9095852335 23.3343706726 # SOLV-2568-TIP3-H2-HT - 8136 2569 60 -0.834 -18.0842661080 -19.8542816547 22.2356353285 # SOLV-2569-TIP3-OH2-OT - 8137 2569 18 0.417 -18.1285476073 -18.9612709568 21.8396565311 # SOLV-2569-TIP3-H1-HT - 8138 2569 18 0.417 -18.6476211867 -20.3365698439 21.5982918700 # SOLV-2569-TIP3-H2-HT - 8139 2570 60 -0.834 -10.4633590898 -19.4898209577 20.2900265669 # SOLV-2570-TIP3-OH2-OT - 8140 2570 18 0.417 -9.9727944673 -19.9476435421 21.0167332678 # SOLV-2570-TIP3-H1-HT - 8141 2570 18 0.417 -9.7262016170 -19.0762321328 19.8089293571 # SOLV-2570-TIP3-H2-HT - 8142 2571 60 -0.834 -22.0070522990 -17.6356861068 22.6947850600 # SOLV-2571-TIP3-OH2-OT - 8143 2571 18 0.417 -21.2379706707 -17.9817592082 23.1731676670 # SOLV-2571-TIP3-H1-HT - 8144 2571 18 0.417 -21.8060352032 -17.9750618636 21.7980113676 # SOLV-2571-TIP3-H2-HT - 8145 2572 60 -0.834 -16.5835384881 -16.1631843903 22.2982550707 # SOLV-2572-TIP3-OH2-OT - 8146 2572 18 0.417 -15.7839162286 -16.7183694778 22.4306088815 # SOLV-2572-TIP3-H1-HT - 8147 2572 18 0.417 -17.1130111046 -16.7336968593 21.6990942236 # SOLV-2572-TIP3-H2-HT - 8148 2573 60 -0.834 -12.3152745462 -11.4281990461 19.6122808224 # SOLV-2573-TIP3-OH2-OT - 8149 2573 18 0.417 -12.4291982132 -11.2851384518 18.6592163866 # SOLV-2573-TIP3-H1-HT - 8150 2573 18 0.417 -12.7726072655 -10.6315233608 19.9698061735 # SOLV-2573-TIP3-H2-HT - 8151 2574 60 -0.834 -9.2153499343 -20.6593121687 22.3422801924 # SOLV-2574-TIP3-OH2-OT - 8152 2574 18 0.417 -9.7392744297 -21.4721062769 22.4858134985 # SOLV-2574-TIP3-H1-HT - 8153 2574 18 0.417 -8.7472652807 -20.5583430852 23.1948521182 # SOLV-2574-TIP3-H2-HT - 8154 2575 60 -0.834 -22.4530018536 -11.5453572421 17.9993795180 # SOLV-2575-TIP3-OH2-OT - 8155 2575 18 0.417 -23.4202346121 -11.4993938140 18.0109986887 # SOLV-2575-TIP3-H1-HT - 8156 2575 18 0.417 -22.1959777841 -10.7454670943 18.4920092211 # SOLV-2575-TIP3-H2-HT - 8157 2576 60 -0.834 -15.8099174425 -23.6253327418 23.4088303235 # SOLV-2576-TIP3-OH2-OT - 8158 2576 18 0.417 -16.0918657932 -24.5509258010 23.3267945789 # SOLV-2576-TIP3-H1-HT - 8159 2576 18 0.417 -16.2434334353 -23.3569892492 24.2361887279 # SOLV-2576-TIP3-H2-HT - 8160 2577 60 -0.834 -10.7760519873 -8.1246690696 20.9374913305 # SOLV-2577-TIP3-OH2-OT - 8161 2577 18 0.417 -10.2856387031 -8.9680787965 20.7994474295 # SOLV-2577-TIP3-H1-HT - 8162 2577 18 0.417 -10.0114010179 -7.5017403270 20.9770775203 # SOLV-2577-TIP3-H2-HT - 8163 2578 60 -0.834 -9.4555360953 -10.4589941076 20.3449603551 # SOLV-2578-TIP3-OH2-OT - 8164 2578 18 0.417 -9.9813659896 -11.1043025807 19.8534324456 # SOLV-2578-TIP3-H1-HT - 8165 2578 18 0.417 -9.3116295739 -10.9249921194 21.1942599843 # SOLV-2578-TIP3-H2-HT - 8166 2579 60 -0.834 -13.2798971858 -14.7998028069 18.4476578422 # SOLV-2579-TIP3-OH2-OT - 8167 2579 18 0.417 -13.9563862762 -14.1519888142 18.1588445279 # SOLV-2579-TIP3-H1-HT - 8168 2579 18 0.417 -12.6316689287 -14.7420302009 17.7234659212 # SOLV-2579-TIP3-H2-HT - 8169 2580 60 -0.834 -13.1981585480 -16.0845692053 15.0327170739 # SOLV-2580-TIP3-OH2-OT - 8170 2580 18 0.417 -12.5893767667 -15.9015237710 15.7726012634 # SOLV-2580-TIP3-H1-HT - 8171 2580 18 0.417 -12.6498436874 -16.6990772937 14.5031239883 # SOLV-2580-TIP3-H2-HT - 8172 2581 60 -0.834 -9.7236620912 -14.6239457384 19.0674996546 # SOLV-2581-TIP3-OH2-OT - 8173 2581 18 0.417 -10.4125517001 -14.3535396808 19.7199487438 # SOLV-2581-TIP3-H1-HT - 8174 2581 18 0.417 -9.1280097939 -15.1429978320 19.6460047100 # SOLV-2581-TIP3-H2-HT - 8175 2582 60 -0.834 -18.1396134473 -14.0817015781 21.3083978312 # SOLV-2582-TIP3-OH2-OT - 8176 2582 18 0.417 -18.4007767532 -14.4119914002 20.4220371531 # SOLV-2582-TIP3-H1-HT - 8177 2582 18 0.417 -17.5491296488 -14.7988053458 21.6246131885 # SOLV-2582-TIP3-H2-HT - 8178 2583 60 -0.834 -17.5513273977 -10.4020401570 23.2914285183 # SOLV-2583-TIP3-OH2-OT - 8179 2583 18 0.417 -17.5975427251 -10.3926880032 22.3203011969 # SOLV-2583-TIP3-H1-HT - 8180 2583 18 0.417 -17.7155166918 -11.3702790613 23.4637188612 # SOLV-2583-TIP3-H2-HT - 8181 2584 60 -0.834 -11.0905001214 -15.3501878951 16.7853446145 # SOLV-2584-TIP3-OH2-OT - 8182 2584 18 0.417 -10.5400432166 -15.0021418422 17.5230518505 # SOLV-2584-TIP3-H1-HT - 8183 2584 18 0.417 -10.5659887201 -15.0440765855 16.0048297728 # SOLV-2584-TIP3-H2-HT - 8184 2585 60 -0.834 -13.2543606290 -8.9721412003 20.2998682541 # SOLV-2585-TIP3-OH2-OT - 8185 2585 18 0.417 -12.3696546781 -8.6694172084 20.5956781339 # SOLV-2585-TIP3-H1-HT - 8186 2585 18 0.417 -13.6272716636 -8.1559029623 19.9460319688 # SOLV-2585-TIP3-H2-HT - 8187 2586 60 -0.834 -7.6528194706 -23.6486725757 16.0808066360 # SOLV-2586-TIP3-OH2-OT - 8188 2586 18 0.417 -8.2862302894 -23.2992533917 16.7441567970 # SOLV-2586-TIP3-H1-HT - 8189 2586 18 0.417 -7.1366420857 -22.8405933644 15.8726075413 # SOLV-2586-TIP3-H2-HT - 8190 2587 60 -0.834 -19.0335670794 -14.7884950459 18.6817828018 # SOLV-2587-TIP3-OH2-OT - 8191 2587 18 0.417 -19.5888754780 -14.1720278179 18.1609852422 # SOLV-2587-TIP3-H1-HT - 8192 2587 18 0.417 -19.6252597259 -15.5434003741 18.7813952668 # SOLV-2587-TIP3-H2-HT - 8193 2588 60 -0.834 -6.1043028692 -9.3886140325 15.2206204296 # SOLV-2588-TIP3-OH2-OT - 8194 2588 18 0.417 -5.8786634037 -8.4366105052 15.2960594081 # SOLV-2588-TIP3-H1-HT - 8195 2588 18 0.417 -5.2106403804 -9.7930968994 15.2106454036 # SOLV-2588-TIP3-H2-HT - 8196 2589 60 -0.834 -13.5065402391 -6.0576054581 18.7946519334 # SOLV-2589-TIP3-OH2-OT - 8197 2589 18 0.417 -13.8219539454 -5.9477796465 17.8825109023 # SOLV-2589-TIP3-H1-HT - 8198 2589 18 0.417 -13.8027848975 -5.2270271601 19.2134067920 # SOLV-2589-TIP3-H2-HT - 8199 2590 60 -0.834 -20.0082163642 -7.0409569486 20.8529921556 # SOLV-2590-TIP3-OH2-OT - 8200 2590 18 0.417 -19.7712221409 -7.3760972081 21.7471243720 # SOLV-2590-TIP3-H1-HT - 8201 2590 18 0.417 -20.8182109219 -7.5527360551 20.6873511479 # SOLV-2590-TIP3-H2-HT - 8202 2591 60 -0.834 -10.7821472610 -6.5330568606 15.6064954993 # SOLV-2591-TIP3-OH2-OT - 8203 2591 18 0.417 -10.2704381175 -7.2877492757 15.2388198418 # SOLV-2591-TIP3-H1-HT - 8204 2591 18 0.417 -10.6471945755 -6.6594201741 16.5706872503 # SOLV-2591-TIP3-H2-HT - 8205 2592 60 -0.834 -10.8748019784 -6.6464572039 18.3826778176 # SOLV-2592-TIP3-OH2-OT - 8206 2592 18 0.417 -11.8253744175 -6.5183410568 18.5980821238 # SOLV-2592-TIP3-H1-HT - 8207 2592 18 0.417 -10.5947504026 -7.1897977957 19.1399001338 # SOLV-2592-TIP3-H2-HT - 8208 2593 60 -0.834 -9.5604721615 -14.7966565985 14.6205601913 # SOLV-2593-TIP3-OH2-OT - 8209 2593 18 0.417 -9.7131749493 -14.6266586575 13.6720016453 # SOLV-2593-TIP3-H1-HT - 8210 2593 18 0.417 -8.6217968066 -14.5358267204 14.7050900163 # SOLV-2593-TIP3-H2-HT - 8211 2594 60 -0.834 -13.9434423996 -20.6674026552 15.4787293870 # SOLV-2594-TIP3-OH2-OT - 8212 2594 18 0.417 -14.5327220959 -20.8247474191 16.2415874398 # SOLV-2594-TIP3-H1-HT - 8213 2594 18 0.417 -14.3443491459 -21.2771171609 14.8240620874 # SOLV-2594-TIP3-H2-HT - 8214 2595 60 -0.834 -18.1973438305 -17.6315574065 20.6540493581 # SOLV-2595-TIP3-OH2-OT - 8215 2595 18 0.417 -19.1660085686 -17.7754194135 20.5592526326 # SOLV-2595-TIP3-H1-HT - 8216 2595 18 0.417 -17.9046980893 -17.9435776647 19.7676688851 # SOLV-2595-TIP3-H2-HT - 8217 2596 60 -0.834 -12.7403098135 -17.2570314214 19.5188691253 # SOLV-2596-TIP3-OH2-OT - 8218 2596 18 0.417 -12.9727137852 -16.3804915390 19.1393172154 # SOLV-2596-TIP3-H1-HT - 8219 2596 18 0.417 -12.0465143390 -17.5667768297 18.9035049907 # SOLV-2596-TIP3-H2-HT - 8220 2597 60 -0.834 -11.8141073360 -17.7400324554 22.0543785526 # SOLV-2597-TIP3-OH2-OT - 8221 2597 18 0.417 -12.2100942108 -17.2756851100 21.2871678089 # SOLV-2597-TIP3-H1-HT - 8222 2597 18 0.417 -11.4283145473 -18.4977522502 21.5728419004 # SOLV-2597-TIP3-H2-HT - 8223 2598 60 -0.834 -17.1769914789 -20.2667472872 14.1510911628 # SOLV-2598-TIP3-OH2-OT - 8224 2598 18 0.417 -17.5657476588 -20.3761960033 15.0436635894 # SOLV-2598-TIP3-H1-HT - 8225 2598 18 0.417 -17.7608434902 -19.5631245468 13.7978325068 # SOLV-2598-TIP3-H2-HT - 8226 2599 60 -0.834 -23.3517181408 -20.2491130328 21.2016645290 # SOLV-2599-TIP3-OH2-OT - 8227 2599 18 0.417 -22.7987067315 -20.3692773743 22.0033252684 # SOLV-2599-TIP3-H1-HT - 8228 2599 18 0.417 -22.9285241258 -20.8362204584 20.5567281710 # SOLV-2599-TIP3-H2-HT - 8229 2600 60 -0.834 -22.3555858176 -19.5058800281 17.2907066521 # SOLV-2600-TIP3-OH2-OT - 8230 2600 18 0.417 -21.8452347744 -18.8913608973 16.7230135710 # SOLV-2600-TIP3-H1-HT - 8231 2600 18 0.417 -23.1193719826 -19.6504241242 16.7111087479 # SOLV-2600-TIP3-H2-HT - 8232 2601 60 -0.834 -15.3980542938 -20.2065529519 21.5305773187 # SOLV-2601-TIP3-OH2-OT - 8233 2601 18 0.417 -16.3150973606 -20.1384562121 21.8673810358 # SOLV-2601-TIP3-H1-HT - 8234 2601 18 0.417 -14.9564758156 -20.6017059630 22.3150469256 # SOLV-2601-TIP3-H2-HT - 8235 2602 60 -0.834 -20.7561847224 -18.4047830866 20.2964166344 # SOLV-2602-TIP3-OH2-OT - 8236 2602 18 0.417 -21.5413755846 -18.1199845452 19.7799698754 # SOLV-2602-TIP3-H1-HT - 8237 2602 18 0.417 -20.5237678460 -19.2649666850 19.8884151774 # SOLV-2602-TIP3-H2-HT - 8238 2603 60 -0.834 -17.4792798510 -18.5163245250 18.1833226522 # SOLV-2603-TIP3-OH2-OT - 8239 2603 18 0.417 -16.5056719821 -18.4902177976 18.2032459615 # SOLV-2603-TIP3-H1-HT - 8240 2603 18 0.417 -17.6944044646 -18.0132330832 17.3627634789 # SOLV-2603-TIP3-H2-HT - 8241 2604 60 -0.834 -18.0674683576 -17.4189494307 15.7684150343 # SOLV-2604-TIP3-OH2-OT - 8242 2604 18 0.417 -18.6156180095 -17.6806585673 15.0053136205 # SOLV-2604-TIP3-H1-HT - 8243 2604 18 0.417 -17.3160204990 -16.9831953434 15.3155812950 # SOLV-2604-TIP3-H2-HT - 8244 2605 60 -0.834 -14.4213472192 -17.6467350405 23.1178015316 # SOLV-2605-TIP3-OH2-OT - 8245 2605 18 0.417 -13.5118484275 -17.7683909998 22.7834669925 # SOLV-2605-TIP3-H1-HT - 8246 2605 18 0.417 -14.5243257187 -18.4005475681 23.7134374954 # SOLV-2605-TIP3-H2-HT - 8247 2606 60 -0.834 -19.5008606196 -20.8676852997 20.0241671120 # SOLV-2606-TIP3-OH2-OT - 8248 2606 18 0.417 -20.0855189195 -21.6236776326 20.2616608079 # SOLV-2606-TIP3-H1-HT - 8249 2606 18 0.417 -18.8321723872 -21.3042817043 19.4841746655 # SOLV-2606-TIP3-H2-HT - 8250 2607 60 -0.834 -15.1409123422 -12.8965798950 17.6127024061 # SOLV-2607-TIP3-OH2-OT - 8251 2607 18 0.417 -15.8977205952 -13.2940390152 17.1310861700 # SOLV-2607-TIP3-H1-HT - 8252 2607 18 0.417 -15.5541015499 -12.7044404160 18.4882892703 # SOLV-2607-TIP3-H2-HT - 8253 2608 60 -0.834 -11.3816369104 -20.0077359296 15.8421657766 # SOLV-2608-TIP3-OH2-OT - 8254 2608 18 0.417 -12.3534837233 -20.0958864875 15.6846982574 # SOLV-2608-TIP3-H1-HT - 8255 2608 18 0.417 -11.3155571932 -19.1702860852 16.3428167234 # SOLV-2608-TIP3-H2-HT - 8256 2609 60 -0.834 -10.7834800249 -17.9616282076 17.6133273761 # SOLV-2609-TIP3-OH2-OT - 8257 2609 18 0.417 -9.8584275206 -18.0666477580 17.9020521670 # SOLV-2609-TIP3-H1-HT - 8258 2609 18 0.417 -10.7885965256 -17.0530053364 17.2489291736 # SOLV-2609-TIP3-H2-HT - 8259 2610 60 -0.834 -20.5379937132 -13.8699932243 22.7171860551 # SOLV-2610-TIP3-OH2-OT - 8260 2610 18 0.417 -19.7099908070 -13.8681395660 22.1978866704 # SOLV-2610-TIP3-H1-HT - 8261 2610 18 0.417 -20.2146129796 -13.8210930742 23.6195243045 # SOLV-2610-TIP3-H2-HT - 8262 2611 60 -0.834 -13.0487672004 -11.3062041033 16.8124486075 # SOLV-2611-TIP3-OH2-OT - 8263 2611 18 0.417 -13.4533074866 -10.4134132640 16.9341181162 # SOLV-2611-TIP3-H1-HT - 8264 2611 18 0.417 -13.8007621579 -11.8901181600 17.0519045784 # SOLV-2611-TIP3-H2-HT - 8265 2612 60 -0.834 -5.9310935521 -17.5694635369 17.1768467545 # SOLV-2612-TIP3-OH2-OT - 8266 2612 18 0.417 -6.3915964610 -17.7830012927 16.3296853993 # SOLV-2612-TIP3-H1-HT - 8267 2612 18 0.417 -5.7887171215 -16.6074383623 17.0120263711 # SOLV-2612-TIP3-H2-HT - 8268 2613 60 -0.834 -7.3201323988 -9.0214807755 17.7611723116 # SOLV-2613-TIP3-OH2-OT - 8269 2613 18 0.417 -7.8906158499 -9.7357058643 18.0780218892 # SOLV-2613-TIP3-H1-HT - 8270 2613 18 0.417 -7.0501161543 -9.3293117828 16.8776827766 # SOLV-2613-TIP3-H2-HT - 8271 2614 60 -0.834 -17.6836022751 -9.8333191884 20.5561786103 # SOLV-2614-TIP3-OH2-OT - 8272 2614 18 0.417 -17.2926720275 -8.9693551089 20.3100222250 # SOLV-2614-TIP3-H1-HT - 8273 2614 18 0.417 -18.5614328674 -9.7442090789 20.1708026922 # SOLV-2614-TIP3-H2-HT - 8274 2615 60 -0.834 -21.8760319256 -15.1246085693 15.4126709131 # SOLV-2615-TIP3-OH2-OT - 8275 2615 18 0.417 -21.1811281150 -14.5919434297 15.8586220002 # SOLV-2615-TIP3-H1-HT - 8276 2615 18 0.417 -22.6513809662 -14.7753255698 15.8695001449 # SOLV-2615-TIP3-H2-HT - 8277 2616 60 -0.834 -16.4632461731 -12.2716807707 19.9569455589 # SOLV-2616-TIP3-OH2-OT - 8278 2616 18 0.417 -16.7706579719 -11.3799317506 20.2117544889 # SOLV-2616-TIP3-H1-HT - 8279 2616 18 0.417 -17.0072097113 -12.8343844842 20.5397143460 # SOLV-2616-TIP3-H2-HT - 8280 2617 60 -0.834 -17.5030067556 -7.1203468464 19.7647329463 # SOLV-2617-TIP3-OH2-OT - 8281 2617 18 0.417 -18.4291236089 -6.9829501030 20.0572298994 # SOLV-2617-TIP3-H1-HT - 8282 2617 18 0.417 -17.1080367676 -6.2514886878 20.0020858541 # SOLV-2617-TIP3-H2-HT - 8283 2618 60 -0.834 -9.7140507518 -10.9062580302 15.5795213796 # SOLV-2618-TIP3-OH2-OT - 8284 2618 18 0.417 -9.4322958324 -11.3971041918 16.3887688881 # SOLV-2618-TIP3-H1-HT - 8285 2618 18 0.417 -10.6550908248 -11.1392943138 15.5487000205 # SOLV-2618-TIP3-H2-HT - 8286 2619 60 -0.834 -5.4319921066 -6.7271778153 15.6856396579 # SOLV-2619-TIP3-OH2-OT - 8287 2619 18 0.417 -4.8710599683 -5.9645937556 15.4690660929 # SOLV-2619-TIP3-H1-HT - 8288 2619 18 0.417 -6.2366941303 -6.2530039088 15.9855443304 # SOLV-2619-TIP3-H2-HT - 8289 2620 60 -0.834 -8.8309831960 -12.3793676254 17.6754199982 # SOLV-2620-TIP3-OH2-OT - 8290 2620 18 0.417 -9.1738804346 -13.1442508036 18.1777565984 # SOLV-2620-TIP3-H1-HT - 8291 2620 18 0.417 -7.8676705877 -12.5118734824 17.7911117807 # SOLV-2620-TIP3-H2-HT - 8292 2621 60 -0.834 -15.9073250925 -9.9622885355 13.9852539523 # SOLV-2621-TIP3-OH2-OT - 8293 2621 18 0.417 -15.8843170687 -10.8388902145 13.5537185735 # SOLV-2621-TIP3-H1-HT - 8294 2621 18 0.417 -16.3816557445 -10.1710527319 14.8148279388 # SOLV-2621-TIP3-H2-HT - 8295 2622 60 -0.834 -17.1766494039 -10.2826210770 16.4304281959 # SOLV-2622-TIP3-OH2-OT - 8296 2622 18 0.417 -16.6503945987 -10.7992171321 17.0543978578 # SOLV-2622-TIP3-H1-HT - 8297 2622 18 0.417 -17.0405040165 -9.3652455488 16.7615783768 # SOLV-2622-TIP3-H2-HT - 8298 2623 60 -0.834 -20.6132668788 -13.2230100123 16.9446378296 # SOLV-2623-TIP3-OH2-OT - 8299 2623 18 0.417 -21.3201295023 -12.7097528442 17.4059477056 # SOLV-2623-TIP3-H1-HT - 8300 2623 18 0.417 -20.1914002764 -12.4786042822 16.4721684930 # SOLV-2623-TIP3-H2-HT - 8301 2624 60 -0.834 -11.7486132380 -21.1529914680 18.4679535268 # SOLV-2624-TIP3-OH2-OT - 8302 2624 18 0.417 -11.7104275837 -20.7465173489 17.5829561775 # SOLV-2624-TIP3-H1-HT - 8303 2624 18 0.417 -11.3486182859 -20.4554145716 19.0319424284 # SOLV-2624-TIP3-H2-HT - 8304 2625 60 -0.834 -14.1599117544 -8.8484888584 17.0362870267 # SOLV-2625-TIP3-OH2-OT - 8305 2625 18 0.417 -15.0613811501 -8.5073755449 17.2075965715 # SOLV-2625-TIP3-H1-HT - 8306 2625 18 0.417 -13.7165000236 -8.0189293484 16.7971155369 # SOLV-2625-TIP3-H2-HT - 8307 2626 60 -0.834 -14.8083065821 -19.0432686226 19.1364602662 # SOLV-2626-TIP3-OH2-OT - 8308 2626 18 0.417 -14.0914043045 -18.3956283934 19.3087240861 # SOLV-2626-TIP3-H1-HT - 8309 2626 18 0.417 -15.0604087373 -19.2869047820 20.0552040294 # SOLV-2626-TIP3-H2-HT - 8310 2627 60 -0.834 -13.8730299051 -22.0170537321 20.0393990418 # SOLV-2627-TIP3-OH2-OT - 8311 2627 18 0.417 -14.2370242707 -21.2319428102 20.4994086872 # SOLV-2627-TIP3-H1-HT - 8312 2627 18 0.417 -13.1860060992 -21.6183313982 19.4593618275 # SOLV-2627-TIP3-H2-HT - 8313 2628 60 -0.834 -16.6291605558 -7.7346032958 17.2788605864 # SOLV-2628-TIP3-OH2-OT - 8314 2628 18 0.417 -16.6401720356 -6.8742942052 16.8051177210 # SOLV-2628-TIP3-H1-HT - 8315 2628 18 0.417 -16.9503272470 -7.4613832652 18.1688123864 # SOLV-2628-TIP3-H2-HT - 8316 2629 60 -0.834 -18.1173284165 -20.7969283299 16.7022832960 # SOLV-2629-TIP3-OH2-OT - 8317 2629 18 0.417 -18.2030591634 -20.0104045235 17.2769099377 # SOLV-2629-TIP3-H1-HT - 8318 2629 18 0.417 -17.2280215707 -21.1058171646 16.9784917564 # SOLV-2629-TIP3-H2-HT - 8319 2630 60 -0.834 -9.4492123809 -16.7379990895 23.1208475248 # SOLV-2630-TIP3-OH2-OT - 8320 2630 18 0.417 -10.3494832451 -17.0365594454 22.8617933619 # SOLV-2630-TIP3-H1-HT - 8321 2630 18 0.417 -9.2894321219 -17.2595523221 23.9199149685 # SOLV-2630-TIP3-H2-HT - 8322 2631 60 -0.834 -19.7588074446 -10.9208892292 15.6258091502 # SOLV-2631-TIP3-OH2-OT - 8323 2631 18 0.417 -18.9440467473 -10.5394535365 16.0124526086 # SOLV-2631-TIP3-H1-HT - 8324 2631 18 0.417 -19.3520009363 -11.4651637750 14.9217221796 # SOLV-2631-TIP3-H2-HT - 8325 2632 60 -0.834 -21.6917951419 -17.8744287054 15.2166344980 # SOLV-2632-TIP3-OH2-OT - 8326 2632 18 0.417 -21.7289913888 -16.9018651651 15.2997292589 # SOLV-2632-TIP3-H1-HT - 8327 2632 18 0.417 -22.1580843109 -18.0523380369 14.3950961434 # SOLV-2632-TIP3-H2-HT - 8328 2633 60 -0.834 -20.8760827098 -23.1317989655 23.5816841899 # SOLV-2633-TIP3-OH2-OT - 8329 2633 18 0.417 -20.7175271730 -23.0380745603 22.6208369594 # SOLV-2633-TIP3-H1-HT - 8330 2633 18 0.417 -21.4204420991 -23.9303557640 23.6033341457 # SOLV-2633-TIP3-H2-HT - 8331 2634 60 -0.834 -21.8781943743 -9.1265333461 19.4634112256 # SOLV-2634-TIP3-OH2-OT - 8332 2634 18 0.417 -22.6343280743 -8.6713514169 19.8481185765 # SOLV-2634-TIP3-H1-HT - 8333 2634 18 0.417 -21.6437962912 -8.5395038878 18.7196767310 # SOLV-2634-TIP3-H2-HT - 8334 2635 60 -0.834 -13.8221961355 -8.1894888363 13.8846529148 # SOLV-2635-TIP3-OH2-OT - 8335 2635 18 0.417 -14.5461545876 -8.8461187100 14.0171321108 # SOLV-2635-TIP3-H1-HT - 8336 2635 18 0.417 -13.0743829909 -8.7758944397 13.6736953836 # SOLV-2635-TIP3-H2-HT - 8337 2636 60 -0.834 -9.4377836323 -8.5321970588 14.2841375300 # SOLV-2636-TIP3-OH2-OT - 8338 2636 18 0.417 -9.4132326729 -9.3711985651 14.7961634861 # SOLV-2636-TIP3-H1-HT - 8339 2636 18 0.417 -8.6201016393 -8.5828951729 13.7575680262 # SOLV-2636-TIP3-H2-HT - 8340 2637 60 -0.834 -18.3779551069 -12.7466459427 14.1719975033 # SOLV-2637-TIP3-OH2-OT - 8341 2637 18 0.417 -18.0353150639 -13.2345277663 14.9521651200 # SOLV-2637-TIP3-H1-HT - 8342 2637 18 0.417 -17.5497417633 -12.6619755881 13.6532399602 # SOLV-2637-TIP3-H2-HT - 8343 2638 60 -0.834 -12.4974584521 -11.2852586876 14.1103667226 # SOLV-2638-TIP3-OH2-OT - 8344 2638 18 0.417 -12.8199511996 -11.3222306596 15.0337382147 # SOLV-2638-TIP3-H1-HT - 8345 2638 18 0.417 -12.6521169846 -12.2129016906 13.8202137464 # SOLV-2638-TIP3-H2-HT - 8346 2639 60 -0.834 -17.2613454827 -14.1680380215 16.3533857457 # SOLV-2639-TIP3-OH2-OT - 8347 2639 18 0.417 -17.7541687868 -14.5987357453 17.0752814664 # SOLV-2639-TIP3-H1-HT - 8348 2639 18 0.417 -16.8709909168 -14.9320538754 15.8776863162 # SOLV-2639-TIP3-H2-HT - 8349 2640 60 -0.834 -15.9496234879 -16.0334961822 14.7378247119 # SOLV-2640-TIP3-OH2-OT - 8350 2640 18 0.417 -15.9525845019 -15.7398985288 13.8018857156 # SOLV-2640-TIP3-H1-HT - 8351 2640 18 0.417 -14.9827707092 -16.1130103432 14.8934938985 # SOLV-2640-TIP3-H2-HT - 8352 2641 60 -0.834 -6.9531359520 -13.9776129214 14.3304356819 # SOLV-2641-TIP3-OH2-OT - 8353 2641 18 0.417 -6.9417147968 -14.1955476968 13.3769901267 # SOLV-2641-TIP3-H1-HT - 8354 2641 18 0.417 -7.0579027823 -12.9979820499 14.2702879634 # SOLV-2641-TIP3-H2-HT - 8355 2642 60 -0.834 -16.0671216426 -5.3439452587 15.9607260417 # SOLV-2642-TIP3-OH2-OT - 8356 2642 18 0.417 -15.1411172101 -5.6507248386 15.9037926170 # SOLV-2642-TIP3-H1-HT - 8357 2642 18 0.417 -16.0489878507 -4.6105181343 15.3235386558 # SOLV-2642-TIP3-H2-HT - 8358 2643 60 -0.834 -22.2405044479 -10.4249413288 14.4601397818 # SOLV-2643-TIP3-OH2-OT - 8359 2643 18 0.417 -21.4708305090 -10.5281295406 15.0654103653 # SOLV-2643-TIP3-H1-HT - 8360 2643 18 0.417 -22.4374952452 -11.3552785793 14.2356481756 # SOLV-2643-TIP3-H2-HT - 8361 2644 60 -0.834 -22.8079402729 -7.3013374182 21.7901564289 # SOLV-2644-TIP3-OH2-OT - 8362 2644 18 0.417 -23.2994821707 -8.1257379220 21.7951677254 # SOLV-2644-TIP3-H1-HT - 8363 2644 18 0.417 -22.8216143335 -7.1364027126 22.7540214309 # SOLV-2644-TIP3-H2-HT - 8364 2645 60 -0.834 -6.1487073963 -13.0041556135 18.0953241437 # SOLV-2645-TIP3-OH2-OT - 8365 2645 18 0.417 -5.3583623719 -12.4331626334 18.1845136012 # SOLV-2645-TIP3-H1-HT - 8366 2645 18 0.417 -6.0031620035 -13.6575387737 18.8169741863 # SOLV-2645-TIP3-H2-HT - 8367 2646 60 -0.834 -5.7498738377 -15.0226502491 19.9001112895 # SOLV-2646-TIP3-OH2-OT - 8368 2646 18 0.417 -6.5601628242 -15.4320019642 20.2663999879 # SOLV-2646-TIP3-H1-HT - 8369 2646 18 0.417 -5.1958358332 -14.9023304371 20.7070809965 # SOLV-2646-TIP3-H2-HT - 8370 2647 60 -0.834 -5.4960519012 -15.0064906623 16.3611251076 # SOLV-2647-TIP3-OH2-OT - 8371 2647 18 0.417 -6.0383312136 -14.7175336462 15.5904627439 # SOLV-2647-TIP3-H1-HT - 8372 2647 18 0.417 -5.7437229217 -14.2975014459 16.9932372886 # SOLV-2647-TIP3-H2-HT - 8373 2648 60 -0.834 -7.0331120672 -17.9239444315 14.7215020222 # SOLV-2648-TIP3-OH2-OT - 8374 2648 18 0.417 -7.3165673830 -17.3520567669 13.9973070393 # SOLV-2648-TIP3-H1-HT - 8375 2648 18 0.417 -7.3532165730 -18.7923426118 14.3926957398 # SOLV-2648-TIP3-H2-HT - 8376 2649 60 -0.834 -8.1360594526 -16.2831179987 20.6937960122 # SOLV-2649-TIP3-OH2-OT - 8377 2649 18 0.417 -8.1964941102 -17.1742198791 20.3034021208 # SOLV-2649-TIP3-H1-HT - 8378 2649 18 0.417 -8.5668522223 -16.4135361830 21.5670499993 # SOLV-2649-TIP3-H2-HT - 8379 2650 60 -0.834 -7.9859683947 -20.3464273435 13.8507542040 # SOLV-2650-TIP3-OH2-OT - 8380 2650 18 0.417 -7.4462095972 -20.8867258737 14.4599557368 # SOLV-2650-TIP3-H1-HT - 8381 2650 18 0.417 -8.8110268393 -20.8594917349 13.7735422848 # SOLV-2650-TIP3-H2-HT - 8382 2651 60 -0.834 -8.1933693995 -18.5421152241 18.8824569685 # SOLV-2651-TIP3-OH2-OT - 8383 2651 18 0.417 -7.8768533822 -19.4738536279 18.9434153785 # SOLV-2651-TIP3-H1-HT - 8384 2651 18 0.417 -7.4539263431 -18.1490317028 18.3825922367 # SOLV-2651-TIP3-H2-HT - 8385 2652 60 -0.834 -7.4605758869 -21.2162016935 18.9378718478 # SOLV-2652-TIP3-OH2-OT - 8386 2652 18 0.417 -7.4010337654 -21.6771650144 19.8025571967 # SOLV-2652-TIP3-H1-HT - 8387 2652 18 0.417 -8.1524227491 -21.7536494174 18.4972951140 # SOLV-2652-TIP3-H2-HT - 8388 2653 60 -0.834 -22.0511369582 -20.6262411746 23.6378650648 # SOLV-2653-TIP3-OH2-OT - 8389 2653 18 0.417 -21.5931686248 -21.4854398500 23.5892608463 # SOLV-2653-TIP3-H1-HT - 8390 2653 18 0.417 -21.8457347124 -20.3960120301 24.5594729685 # SOLV-2653-TIP3-H2-HT - 8391 2654 60 -0.834 -6.0481192636 -21.5070893865 15.5263223944 # SOLV-2654-TIP3-OH2-OT - 8392 2654 18 0.417 -5.4735296357 -22.0598740828 14.9487920569 # SOLV-2654-TIP3-H1-HT - 8393 2654 18 0.417 -5.4037620462 -20.8661696746 15.8816414955 # SOLV-2654-TIP3-H2-HT - 8394 2655 60 -0.834 -23.0892525898 -21.7214737399 18.6528568706 # SOLV-2655-TIP3-OH2-OT - 8395 2655 18 0.417 -23.9855690735 -21.7506848285 18.2867383834 # SOLV-2655-TIP3-H1-HT - 8396 2655 18 0.417 -22.7444002847 -20.8791053141 18.2689749637 # SOLV-2655-TIP3-H2-HT - 8397 2656 60 -0.834 -8.7480381647 -6.4451138836 20.7583040625 # SOLV-2656-TIP3-OH2-OT - 8398 2656 18 0.417 -7.9330989066 -6.4509927537 20.2198412811 # SOLV-2656-TIP3-H1-HT - 8399 2656 18 0.417 -8.4285001451 -6.1079104412 21.6207157033 # SOLV-2656-TIP3-H2-HT - 8400 2657 60 -0.834 -19.2953819743 -8.2505926271 23.2104604490 # SOLV-2657-TIP3-OH2-OT - 8401 2657 18 0.417 -19.7906912843 -9.0380281104 23.4548860241 # SOLV-2657-TIP3-H1-HT - 8402 2657 18 0.417 -18.3935336442 -8.6190470993 23.2240298645 # SOLV-2657-TIP3-H2-HT - 8403 2658 60 -0.834 -13.9065500981 -21.6198926052 23.2915649767 # SOLV-2658-TIP3-OH2-OT - 8404 2658 18 0.417 -14.4994624023 -22.3985556823 23.3790104232 # SOLV-2658-TIP3-H1-HT - 8405 2658 18 0.417 -13.0246699879 -22.0057692321 23.3159893990 # SOLV-2658-TIP3-H2-HT - 8406 2659 60 -0.834 -8.1001699378 -23.8262360583 23.0790085554 # SOLV-2659-TIP3-OH2-OT - 8407 2659 18 0.417 -7.4682768854 -23.4208431072 22.4503132566 # SOLV-2659-TIP3-H1-HT - 8408 2659 18 0.417 -8.9140975407 -23.3661245569 22.8254627512 # SOLV-2659-TIP3-H2-HT - 8409 2660 60 -0.834 -6.6181684058 -22.6794491612 21.0989344639 # SOLV-2660-TIP3-OH2-OT - 8410 2660 18 0.417 -6.0234077593 -23.2912355393 20.6395075489 # SOLV-2660-TIP3-H1-HT - 8411 2660 18 0.417 -6.0165629046 -21.9278817869 21.3207284450 # SOLV-2660-TIP3-H2-HT - 8412 2661 60 -0.834 -20.8578937574 -23.0379897164 20.8410804509 # SOLV-2661-TIP3-OH2-OT - 8413 2661 18 0.417 -21.6676095853 -23.5539739391 20.6859758100 # SOLV-2661-TIP3-H1-HT - 8414 2661 18 0.417 -20.1970751670 -23.7620323421 20.9288723961 # SOLV-2661-TIP3-H2-HT - 8415 2662 60 -0.834 -21.7700303399 -23.2774413272 16.7145910502 # SOLV-2662-TIP3-OH2-OT - 8416 2662 18 0.417 -21.4696789493 -22.5343718867 16.1563886791 # SOLV-2662-TIP3-H1-HT - 8417 2662 18 0.417 -22.2260213109 -22.8023625229 17.4381769000 # SOLV-2662-TIP3-H2-HT - 8418 2663 60 -0.834 -16.2862401187 -23.2060665155 20.6382189606 # SOLV-2663-TIP3-OH2-OT - 8419 2663 18 0.417 -15.4289662792 -22.8303939241 20.3839954571 # SOLV-2663-TIP3-H1-HT - 8420 2663 18 0.417 -16.1574312426 -23.3238378824 21.5948927403 # SOLV-2663-TIP3-H2-HT - 8421 2664 60 -0.834 -10.6887652156 -23.0074689081 22.4464165964 # SOLV-2664-TIP3-OH2-OT - 8422 2664 18 0.417 -11.1483701195 -23.3389873331 21.6487166747 # SOLV-2664-TIP3-H1-HT - 8423 2664 18 0.417 -10.8795921020 -23.7090858710 23.0766447428 # SOLV-2664-TIP3-H2-HT - 8424 2665 60 -0.834 -9.4789692334 -22.8006002638 17.9746573175 # SOLV-2665-TIP3-OH2-OT - 8425 2665 18 0.417 -10.3287109756 -22.3431144481 18.1378687165 # SOLV-2665-TIP3-H1-HT - 8426 2665 18 0.417 -9.6311072631 -23.6531827687 18.4369303712 # SOLV-2665-TIP3-H2-HT - 8427 2666 60 -0.834 -21.7455419002 -7.1882325521 17.2979852673 # SOLV-2666-TIP3-OH2-OT - 8428 2666 18 0.417 -22.6467677524 -7.5397798107 17.1122070300 # SOLV-2666-TIP3-H1-HT - 8429 2666 18 0.417 -21.8523695599 -6.2623829385 16.9976702539 # SOLV-2666-TIP3-H2-HT - 8430 2667 60 -0.834 -20.1865382872 -21.6266991483 15.0531490156 # SOLV-2667-TIP3-OH2-OT - 8431 2667 18 0.417 -19.7290392468 -22.3698455658 14.6236274474 # SOLV-2667-TIP3-H1-HT - 8432 2667 18 0.417 -19.5078786677 -21.3181859555 15.6955181444 # SOLV-2667-TIP3-H2-HT - 8433 2668 60 -0.834 -15.5650848432 -21.2121952592 17.6765433791 # SOLV-2668-TIP3-OH2-OT - 8434 2668 18 0.417 -15.4766333540 -21.8653853180 18.3852926839 # SOLV-2668-TIP3-H1-HT - 8435 2668 18 0.417 -15.2824057670 -20.3957880319 18.1471244057 # SOLV-2668-TIP3-H2-HT - 8436 2669 60 -0.834 -13.5259462898 -6.3646276188 15.8821672848 # SOLV-2669-TIP3-OH2-OT - 8437 2669 18 0.417 -12.5621568689 -6.2267748291 15.7713062487 # SOLV-2669-TIP3-H1-HT - 8438 2669 18 0.417 -13.6937987803 -6.9573378680 15.1119137873 # SOLV-2669-TIP3-H2-HT - 8439 2670 60 -0.834 -6.6832387541 -6.6075054825 18.8657335256 # SOLV-2670-TIP3-OH2-OT - 8440 2670 18 0.417 -6.9032691340 -7.4956364813 18.4955670926 # SOLV-2670-TIP3-H1-HT - 8441 2670 18 0.417 -6.9107687028 -6.0356638963 18.1044681791 # SOLV-2670-TIP3-H2-HT - 8442 2671 60 -0.834 -20.4849053169 -6.6227416690 14.5222984469 # SOLV-2671-TIP3-OH2-OT - 8443 2671 18 0.417 -20.7577947793 -6.9428651331 15.3972920790 # SOLV-2671-TIP3-H1-HT - 8444 2671 18 0.417 -19.6869509096 -7.1796480606 14.3571335885 # SOLV-2671-TIP3-H2-HT - 8445 2672 60 -0.834 7.0979717586 -13.8786934907 20.5051269652 # SOLV-2672-TIP3-OH2-OT - 8446 2672 18 0.417 6.9138304293 -12.9229443433 20.3694332402 # SOLV-2672-TIP3-H1-HT - 8447 2672 18 0.417 6.3671178576 -14.2557130904 19.9851518924 # SOLV-2672-TIP3-H2-HT - 8448 2673 60 -0.834 9.3683580469 -11.7868296720 22.8116480846 # SOLV-2673-TIP3-OH2-OT - 8449 2673 18 0.417 8.6290552427 -12.3963537938 22.9252673132 # SOLV-2673-TIP3-H1-HT - 8450 2673 18 0.417 9.3609215708 -11.3385724584 23.6763344378 # SOLV-2673-TIP3-H2-HT - 8451 2674 60 -0.834 -4.1199415887 -17.4078748037 19.2582396776 # SOLV-2674-TIP3-OH2-OT - 8452 2674 18 0.417 -4.4456552690 -16.6003045802 19.6913393110 # SOLV-2674-TIP3-H1-HT - 8453 2674 18 0.417 -4.8005817341 -17.5131607807 18.5684503996 # SOLV-2674-TIP3-H2-HT - 8454 2675 60 -0.834 -4.0371118180 -15.0092676141 21.9784850269 # SOLV-2675-TIP3-OH2-OT - 8455 2675 18 0.417 -3.6296890631 -15.8632716399 22.2455107947 # SOLV-2675-TIP3-H1-HT - 8456 2675 18 0.417 -3.2980044235 -14.4049351780 22.2285973232 # SOLV-2675-TIP3-H2-HT - 8457 2676 60 -0.834 6.7172551472 -6.3706218254 22.6639402312 # SOLV-2676-TIP3-OH2-OT - 8458 2676 18 0.417 7.1682829476 -7.0749886476 22.1626747678 # SOLV-2676-TIP3-H1-HT - 8459 2676 18 0.417 6.2363356231 -6.9027536312 23.3288261035 # SOLV-2676-TIP3-H2-HT - 8460 2677 60 -0.834 0.7341972511 -19.8688217270 22.2639594790 # SOLV-2677-TIP3-OH2-OT - 8461 2677 18 0.417 0.7020891462 -18.9872759796 21.8454886405 # SOLV-2677-TIP3-H1-HT - 8462 2677 18 0.417 0.1962987995 -20.3773451543 21.6285716791 # SOLV-2677-TIP3-H2-HT - 8463 2678 60 -0.834 8.4818795113 -19.3740322077 20.1621101797 # SOLV-2678-TIP3-OH2-OT - 8464 2678 18 0.417 8.9202546319 -19.8560571206 20.9070400525 # SOLV-2678-TIP3-H1-HT - 8465 2678 18 0.417 9.2642698726 -19.0160827164 19.6997460719 # SOLV-2678-TIP3-H2-HT - 8466 2679 60 -0.834 -2.8211236532 -17.3724279231 22.6664515057 # SOLV-2679-TIP3-OH2-OT - 8467 2679 18 0.417 -2.2957644777 -17.8545108058 23.3179062812 # SOLV-2679-TIP3-H1-HT - 8468 2679 18 0.417 -2.5720979583 -17.8452807878 21.8460835587 # SOLV-2679-TIP3-H2-HT - 8469 2680 60 -0.834 2.2899898835 -16.1571761115 22.2799870658 # SOLV-2680-TIP3-OH2-OT - 8470 2680 18 0.417 3.0923128832 -16.7035321076 22.4369779920 # SOLV-2680-TIP3-H1-HT - 8471 2680 18 0.417 1.7639695831 -16.7530655006 21.7049029061 # SOLV-2680-TIP3-H2-HT - 8472 2681 60 -0.834 6.5880701797 -11.3853967161 19.5978212891 # SOLV-2681-TIP3-OH2-OT - 8473 2681 18 0.417 6.4497679982 -11.2554392039 18.6448178513 # SOLV-2681-TIP3-H1-HT - 8474 2681 18 0.417 6.1082980671 -10.6004989307 19.9540703909 # SOLV-2681-TIP3-H2-HT - 8475 2682 60 -0.834 9.5508107467 -20.6076699576 22.3098715810 # SOLV-2682-TIP3-OH2-OT - 8476 2682 18 0.417 9.0737695829 -21.4520044705 22.4325133179 # SOLV-2682-TIP3-H1-HT - 8477 2682 18 0.417 10.0511476555 -20.5321410562 23.1467108657 # SOLV-2682-TIP3-H2-HT - 8478 2683 60 -0.834 -3.7971056258 -11.4671424391 17.9786867948 # SOLV-2683-TIP3-OH2-OT - 8479 2683 18 0.417 -3.9237713875 -11.0211224870 17.1216564506 # SOLV-2683-TIP3-H1-HT - 8480 2683 18 0.417 -3.4967914414 -10.7189911905 18.5406236742 # SOLV-2683-TIP3-H2-HT - 8481 2684 60 -0.834 3.0609555717 -23.6351735560 23.4199789149 # SOLV-2684-TIP3-OH2-OT - 8482 2684 18 0.417 2.8302870088 -24.5737849476 23.3305856539 # SOLV-2684-TIP3-H1-HT - 8483 2684 18 0.417 2.6123668629 -23.4014934545 24.2483931942 # SOLV-2684-TIP3-H2-HT - 8484 2685 60 -0.834 8.0836823286 -8.1465882118 20.9419905112 # SOLV-2685-TIP3-OH2-OT - 8485 2685 18 0.417 8.5795960298 -8.9843195010 20.7993275087 # SOLV-2685-TIP3-H1-HT - 8486 2685 18 0.417 8.8441976414 -7.5176475299 20.9755089910 # SOLV-2685-TIP3-H2-HT - 8487 2686 60 -0.834 9.3717376103 -10.5037148348 20.3309325365 # SOLV-2686-TIP3-OH2-OT - 8488 2686 18 0.417 8.6990963764 -11.0775329106 19.9378408967 # SOLV-2686-TIP3-H1-HT - 8489 2686 18 0.417 9.5325991085 -10.9452002565 21.1907593429 # SOLV-2686-TIP3-H2-HT - 8490 2687 60 -0.834 5.4760583561 -14.7344275226 18.4072221059 # SOLV-2687-TIP3-OH2-OT - 8491 2687 18 0.417 4.7922971725 -14.0590614806 18.2111254988 # SOLV-2687-TIP3-H1-HT - 8492 2687 18 0.417 5.8740338332 -14.8426869230 17.5337329182 # SOLV-2687-TIP3-H2-HT - 8493 2688 60 -0.834 5.1665794273 -16.7195290587 15.5608047233 # SOLV-2688-TIP3-OH2-OT - 8494 2688 18 0.417 5.7903666264 -16.9949052311 16.2316833108 # SOLV-2688-TIP3-H1-HT - 8495 2688 18 0.417 5.7357990557 -16.1735589387 14.9644133312 # SOLV-2688-TIP3-H2-HT - 8496 2689 60 -0.834 9.2957318754 -14.6463722468 19.0854010762 # SOLV-2689-TIP3-OH2-OT - 8497 2689 18 0.417 8.5398595698 -14.3690935262 19.6561729657 # SOLV-2689-TIP3-H1-HT - 8498 2689 18 0.417 9.8105657975 -15.1684536143 19.7365392608 # SOLV-2689-TIP3-H2-HT - 8499 2690 60 -0.834 0.7189209371 -14.1048318987 21.3438038681 # SOLV-2690-TIP3-OH2-OT - 8500 2690 18 0.417 0.5380457188 -14.4369939883 20.4455541188 # SOLV-2690-TIP3-H1-HT - 8501 2690 18 0.417 1.3383850277 -14.7895146628 21.6843071075 # SOLV-2690-TIP3-H2-HT - 8502 2691 60 -0.834 1.2171181226 -10.4476829660 23.3033028222 # SOLV-2691-TIP3-OH2-OT - 8503 2691 18 0.417 1.2235766596 -10.4854373292 22.3404158325 # SOLV-2691-TIP3-H1-HT - 8504 2691 18 0.417 1.0514808633 -11.4143246566 23.5225270657 # SOLV-2691-TIP3-H2-HT - 8505 2692 60 -0.834 7.7318662289 -15.6891981270 16.7243284056 # SOLV-2692-TIP3-OH2-OT - 8506 2692 18 0.417 7.8814705313 -14.8159679754 17.1143747644 # SOLV-2692-TIP3-H1-HT - 8507 2692 18 0.417 7.5159156581 -15.4534730195 15.7876229549 # SOLV-2692-TIP3-H2-HT - 8508 2693 60 -0.834 5.5986965648 -8.9498766740 20.2797912638 # SOLV-2693-TIP3-OH2-OT - 8509 2693 18 0.417 6.4835419151 -8.6596847903 20.5891828874 # SOLV-2693-TIP3-H1-HT - 8510 2693 18 0.417 5.2303213421 -8.1178773302 19.9581422240 # SOLV-2693-TIP3-H2-HT - 8511 2694 60 -0.834 11.2170847314 -23.6357725185 16.0832013648 # SOLV-2694-TIP3-OH2-OT - 8512 2694 18 0.417 10.5813053957 -23.2790194068 16.7363637218 # SOLV-2694-TIP3-H1-HT - 8513 2694 18 0.417 11.7736381318 -22.8452057294 15.9045910333 # SOLV-2694-TIP3-H2-HT - 8514 2695 60 -0.834 -0.1630124458 -14.8142229293 18.5466277296 # SOLV-2695-TIP3-OH2-OT - 8515 2695 18 0.417 -0.7572144508 -14.1822898059 18.0883360603 # SOLV-2695-TIP3-H1-HT - 8516 2695 18 0.417 -0.7919342704 -15.4643064265 18.8779814467 # SOLV-2695-TIP3-H2-HT - 8517 2696 60 -0.834 12.7799699905 -9.4100358155 15.2878972626 # SOLV-2696-TIP3-OH2-OT - 8518 2696 18 0.417 13.0075506430 -8.4563940420 15.2995898315 # SOLV-2696-TIP3-H1-HT - 8519 2696 18 0.417 13.6691968367 -9.8210580744 15.2365085612 # SOLV-2696-TIP3-H2-HT - 8520 2697 60 -0.834 5.3391071355 -6.0619175341 18.8154403678 # SOLV-2697-TIP3-OH2-OT - 8521 2697 18 0.417 5.0454929922 -5.9420432034 17.8978012992 # SOLV-2697-TIP3-H1-HT - 8522 2697 18 0.417 5.0412034980 -5.2311628940 19.2337904180 # SOLV-2697-TIP3-H2-HT - 8523 2698 60 -0.834 -1.2845442194 -7.0840169901 20.7679002147 # SOLV-2698-TIP3-OH2-OT - 8524 2698 18 0.417 -1.0936090699 -7.4220516231 21.6705195784 # SOLV-2698-TIP3-H1-HT - 8525 2698 18 0.417 -1.8714778886 -7.7727560842 20.4157440615 # SOLV-2698-TIP3-H2-HT - 8526 2699 60 -0.834 8.0795126826 -6.5257452249 15.5930394919 # SOLV-2699-TIP3-OH2-OT - 8527 2699 18 0.417 8.5795067963 -7.2851973826 15.2187187376 # SOLV-2699-TIP3-H1-HT - 8528 2699 18 0.417 8.2233094606 -6.6547633507 16.5552828491 # SOLV-2699-TIP3-H2-HT - 8529 2700 60 -0.834 7.9818270664 -6.6288584983 18.3814343744 # SOLV-2700-TIP3-OH2-OT - 8530 2700 18 0.417 7.0328469147 -6.5123703430 18.6081785148 # SOLV-2700-TIP3-H1-HT - 8531 2700 18 0.417 8.2834397072 -7.1559515694 19.1411436961 # SOLV-2700-TIP3-H2-HT - 8532 2701 60 -0.834 4.8515095808 -20.7194698440 15.4044104873 # SOLV-2701-TIP3-OH2-OT - 8533 2701 18 0.417 4.3742264654 -20.9789593583 16.2188128935 # SOLV-2701-TIP3-H1-HT - 8534 2701 18 0.417 4.4510450611 -21.3421083285 14.7577178617 # SOLV-2701-TIP3-H2-HT - 8535 2702 60 -0.834 0.6543268996 -17.6417600542 20.6477469387 # SOLV-2702-TIP3-OH2-OT - 8536 2702 18 0.417 -0.3088036228 -17.8217190702 20.5822269754 # SOLV-2702-TIP3-H1-HT - 8537 2702 18 0.417 0.9411858003 -17.9398156179 19.7548927418 # SOLV-2702-TIP3-H2-HT - 8538 2703 60 -0.834 6.0602358786 -17.1664517253 19.4998855970 # SOLV-2703-TIP3-OH2-OT - 8539 2703 18 0.417 5.7930175193 -16.2735901060 19.1875191445 # SOLV-2703-TIP3-H1-HT - 8540 2703 18 0.417 6.8567057060 -17.3253922266 18.9797890206 # SOLV-2703-TIP3-H2-HT - 8541 2704 60 -0.834 7.0360909827 -17.7545898164 22.0339832504 # SOLV-2704-TIP3-OH2-OT - 8542 2704 18 0.417 6.6347201056 -17.2747601604 21.2822844363 # SOLV-2704-TIP3-H1-HT - 8543 2704 18 0.417 7.4651779319 -18.4777889709 21.5399094660 # SOLV-2704-TIP3-H2-HT - 8544 2705 60 -0.834 1.3917432270 -20.2800853946 13.8958340703 # SOLV-2705-TIP3-OH2-OT - 8545 2705 18 0.417 1.7889666055 -19.8262758250 14.6423195732 # SOLV-2705-TIP3-H1-HT - 8546 2705 18 0.417 0.6721312737 -20.7737106506 14.3689610341 # SOLV-2705-TIP3-H2-HT - 8547 2706 60 -0.834 -4.8646184155 -20.6583022754 21.4595493964 # SOLV-2706-TIP3-OH2-OT - 8548 2706 18 0.417 -4.3282526845 -20.4481408161 22.2540106881 # SOLV-2706-TIP3-H1-HT - 8549 2706 18 0.417 -4.2131953598 -20.6147272889 20.7539648688 # SOLV-2706-TIP3-H2-HT - 8550 2707 60 -0.834 -4.1317351921 -19.7159645169 16.6386389946 # SOLV-2707-TIP3-OH2-OT - 8551 2707 18 0.417 -3.2314243683 -19.3694279104 16.5755578275 # SOLV-2707-TIP3-H1-HT - 8552 2707 18 0.417 -4.6484645705 -18.9131534472 16.8561825459 # SOLV-2707-TIP3-H2-HT - 8553 2708 60 -0.834 3.4691330456 -20.1700555382 21.5429109478 # SOLV-2708-TIP3-OH2-OT - 8554 2708 18 0.417 2.5687382948 -20.1362798924 21.9213844925 # SOLV-2708-TIP3-H1-HT - 8555 2708 18 0.417 3.9455519111 -20.6112962742 22.2830254553 # SOLV-2708-TIP3-H2-HT - 8556 2709 60 -0.834 -1.8827130811 -18.5308871319 20.3754671822 # SOLV-2709-TIP3-OH2-OT - 8557 2709 18 0.417 -2.6910959653 -18.3111168887 19.8588483419 # SOLV-2709-TIP3-H1-HT - 8558 2709 18 0.417 -1.5947144693 -19.3982897239 20.0205153736 # SOLV-2709-TIP3-H2-HT - 8559 2710 60 -0.834 1.4127471842 -18.5274577678 18.1818165651 # SOLV-2710-TIP3-OH2-OT - 8560 2710 18 0.417 2.3851008490 -18.5569371159 18.2945019331 # SOLV-2710-TIP3-H1-HT - 8561 2710 18 0.417 1.2988277097 -18.1164446683 17.2990397366 # SOLV-2710-TIP3-H2-HT - 8562 2711 60 -0.834 0.6898014622 -17.5912709320 15.6739503854 # SOLV-2711-TIP3-OH2-OT - 8563 2711 18 0.417 -0.0338013626 -16.9494678231 15.5840213930 # SOLV-2711-TIP3-H1-HT - 8564 2711 18 0.417 1.4372621048 -17.0933450543 15.2684991455 # SOLV-2711-TIP3-H2-HT - 8565 2712 60 -0.834 4.4312042845 -17.6278139196 23.1284290490 # SOLV-2712-TIP3-OH2-OT - 8566 2712 18 0.417 5.3433191995 -17.7658429792 22.8071706904 # SOLV-2712-TIP3-H1-HT - 8567 2712 18 0.417 4.2855846258 -18.4087615803 23.6788570824 # SOLV-2712-TIP3-H2-HT - 8568 2713 60 -0.834 -0.5906440745 -20.9386175175 19.9958738806 # SOLV-2713-TIP3-OH2-OT - 8569 2713 18 0.417 -1.1815209625 -21.6838704665 20.2508901514 # SOLV-2713-TIP3-H1-HT - 8570 2713 18 0.417 0.1733304024 -21.4240348853 19.6508569542 # SOLV-2713-TIP3-H2-HT - 8571 2714 60 -0.834 3.6540077689 -12.8153575375 17.5915286643 # SOLV-2714-TIP3-OH2-OT - 8572 2714 18 0.417 2.9108989927 -13.2143213554 17.0914807919 # SOLV-2714-TIP3-H1-HT - 8573 2714 18 0.417 3.2278844494 -12.6381301738 18.4645979281 # SOLV-2714-TIP3-H2-HT - 8574 2715 60 -0.834 7.2779104528 -19.7725213199 15.9872509964 # SOLV-2715-TIP3-OH2-OT - 8575 2715 18 0.417 6.3678807424 -20.0716739995 15.7481572816 # SOLV-2715-TIP3-H1-HT - 8576 2715 18 0.417 7.3875844209 -19.0171465124 15.3970071966 # SOLV-2715-TIP3-H2-HT - 8577 2716 60 -0.834 -1.7066767013 -13.7661246863 22.7557727358 # SOLV-2716-TIP3-OH2-OT - 8578 2716 18 0.417 -0.8825226037 -13.8059670538 22.2335784222 # SOLV-2716-TIP3-H1-HT - 8579 2716 18 0.417 -1.3988108201 -14.0197018479 23.6345479797 # SOLV-2716-TIP3-H2-HT - 8580 2717 60 -0.834 5.8104072623 -11.3211869773 16.7894939245 # SOLV-2717-TIP3-OH2-OT - 8581 2717 18 0.417 5.4179100601 -10.4199739433 16.8824888224 # SOLV-2717-TIP3-H1-HT - 8582 2717 18 0.417 5.0394440015 -11.8810839214 17.0189851575 # SOLV-2717-TIP3-H2-HT - 8583 2718 60 -0.834 12.8958428399 -17.6283014374 17.1786861238 # SOLV-2718-TIP3-OH2-OT - 8584 2718 18 0.417 12.6167027278 -17.9375689530 16.2888022353 # SOLV-2718-TIP3-H1-HT - 8585 2718 18 0.417 13.1816209710 -16.7150554523 16.9362579810 # SOLV-2718-TIP3-H2-HT - 8586 2719 60 -0.834 11.5516853995 -8.9910303710 17.7726488229 # SOLV-2719-TIP3-OH2-OT - 8587 2719 18 0.417 10.9573042654 -9.6983180111 18.0559748277 # SOLV-2719-TIP3-H1-HT - 8588 2719 18 0.417 11.8471231038 -9.2902951784 16.8916392074 # SOLV-2719-TIP3-H2-HT - 8589 2720 60 -0.834 1.1997052279 -9.8290248010 20.5490788470 # SOLV-2720-TIP3-OH2-OT - 8590 2720 18 0.417 1.6079209234 -8.9746009026 20.2945384930 # SOLV-2720-TIP3-H1-HT - 8591 2720 18 0.417 0.3033282523 -9.6844252039 20.2292854025 # SOLV-2720-TIP3-H2-HT - 8592 2721 60 -0.834 -2.8703110256 -15.3895567733 15.6257018988 # SOLV-2721-TIP3-OH2-OT - 8593 2721 18 0.417 -2.4347395639 -14.6585528551 16.1177060019 # SOLV-2721-TIP3-H1-HT - 8594 2721 18 0.417 -3.7991324977 -15.2528116384 15.9230556097 # SOLV-2721-TIP3-H2-HT - 8595 2722 60 -0.834 2.3614349325 -12.2818287737 19.9563931547 # SOLV-2722-TIP3-OH2-OT - 8596 2722 18 0.417 2.0921242208 -11.3729020455 20.1969329335 # SOLV-2722-TIP3-H1-HT - 8597 2722 18 0.417 1.8470527051 -12.8090680106 20.5940970457 # SOLV-2722-TIP3-H2-HT - 8598 2723 60 -0.834 1.2755389985 -7.1368313725 19.7629357878 # SOLV-2723-TIP3-OH2-OT - 8599 2723 18 0.417 0.3539298508 -6.9480522757 20.0344600053 # SOLV-2723-TIP3-H1-HT - 8600 2723 18 0.417 1.7153664626 -6.2887093162 20.0060096912 # SOLV-2723-TIP3-H2-HT - 8601 2724 60 -0.834 9.1567400270 -10.8692106847 15.5986337240 # SOLV-2724-TIP3-OH2-OT - 8602 2724 18 0.417 9.4445090345 -11.4064247795 16.3742402462 # SOLV-2724-TIP3-H1-HT - 8603 2724 18 0.417 8.2345431378 -11.1536483294 15.5108876155 # SOLV-2724-TIP3-H2-HT - 8604 2725 60 -0.834 13.4110579177 -6.7260126349 15.6666191464 # SOLV-2725-TIP3-OH2-OT - 8605 2725 18 0.417 13.9583352430 -5.9680070426 15.4102040940 # SOLV-2725-TIP3-H1-HT - 8606 2725 18 0.417 12.6136534169 -6.2541502975 15.9882438544 # SOLV-2725-TIP3-H2-HT - 8607 2726 60 -0.834 10.0286977758 -12.4563181539 17.6010186582 # SOLV-2726-TIP3-OH2-OT - 8608 2726 18 0.417 9.7193798373 -13.1239243886 18.2434088374 # SOLV-2726-TIP3-H1-HT - 8609 2726 18 0.417 10.9922107816 -12.4734185876 17.7740841112 # SOLV-2726-TIP3-H2-HT - 8610 2727 60 -0.834 2.9469515969 -9.9622683267 13.9801360589 # SOLV-2727-TIP3-OH2-OT - 8611 2727 18 0.417 2.9719530342 -10.8400505080 13.5513016468 # SOLV-2727-TIP3-H1-HT - 8612 2727 18 0.417 2.4935407369 -10.1708916984 14.8199711106 # SOLV-2727-TIP3-H2-HT - 8613 2728 60 -0.834 1.6360131672 -10.2823698280 16.4233453873 # SOLV-2728-TIP3-OH2-OT - 8614 2728 18 0.417 2.2064700294 -10.7899721746 17.0154434934 # SOLV-2728-TIP3-H1-HT - 8615 2728 18 0.417 1.7722929017 -9.3658457193 16.7594049041 # SOLV-2728-TIP3-H2-HT - 8616 2729 60 -0.834 -1.8901779596 -13.2190331245 17.0457168880 # SOLV-2729-TIP3-OH2-OT - 8617 2729 18 0.417 -2.6074389345 -12.7241807242 17.4987500994 # SOLV-2729-TIP3-H1-HT - 8618 2729 18 0.417 -1.4714785767 -12.4813082928 16.5573367336 # SOLV-2729-TIP3-H2-HT - 8619 2730 60 -0.834 7.0973615909 -21.0468310337 18.4520358749 # SOLV-2730-TIP3-OH2-OT - 8620 2730 18 0.417 7.1529135779 -20.5761879717 17.5919976984 # SOLV-2730-TIP3-H1-HT - 8621 2730 18 0.417 7.5691173741 -20.4188910891 19.0408601033 # SOLV-2730-TIP3-H2-HT - 8622 2731 60 -0.834 4.6613627746 -8.8749093577 17.0134957467 # SOLV-2731-TIP3-OH2-OT - 8623 2731 18 0.417 3.7691672102 -8.5159499273 17.1922995552 # SOLV-2731-TIP3-H1-HT - 8624 2731 18 0.417 5.1317995976 -8.0500203836 16.8097530313 # SOLV-2731-TIP3-H2-HT - 8625 2732 60 -0.834 4.0002419746 -18.9951907761 19.1402095942 # SOLV-2732-TIP3-OH2-OT - 8626 2732 18 0.417 4.7172990750 -18.3461436197 19.3066944342 # SOLV-2732-TIP3-H1-HT - 8627 2732 18 0.417 3.7867466271 -19.2750335185 20.0600558178 # SOLV-2732-TIP3-H2-HT - 8628 2733 60 -0.834 5.0005895937 -22.0136364481 20.0108980779 # SOLV-2733-TIP3-OH2-OT - 8629 2733 18 0.417 4.7112768865 -21.2353571055 20.5265409908 # SOLV-2733-TIP3-H1-HT - 8630 2733 18 0.417 5.6890721167 -21.6277663798 19.4227719111 # SOLV-2733-TIP3-H2-HT - 8631 2734 60 -0.834 2.1910772871 -7.7581653389 17.2940014354 # SOLV-2734-TIP3-OH2-OT - 8632 2734 18 0.417 2.2254217582 -6.8956598319 16.8217612594 # SOLV-2734-TIP3-H1-HT - 8633 2734 18 0.417 1.8670894818 -7.4733486987 18.1790718472 # SOLV-2734-TIP3-H2-HT - 8634 2735 60 -0.834 0.7259895743 -20.9209428723 16.8962084156 # SOLV-2735-TIP3-OH2-OT - 8635 2735 18 0.417 0.7191476466 -20.1495864820 17.4952317770 # SOLV-2735-TIP3-H1-HT - 8636 2735 18 0.417 1.6238971902 -21.2650679712 17.0779034824 # SOLV-2735-TIP3-H2-HT - 8637 2736 60 -0.834 9.4222131041 -16.7239280211 23.1248803398 # SOLV-2736-TIP3-OH2-OT - 8638 2736 18 0.417 8.5222794138 -17.0579667042 22.9223816000 # SOLV-2736-TIP3-H1-HT - 8639 2736 18 0.417 9.6673048751 -17.2409408695 23.9070616897 # SOLV-2736-TIP3-H2-HT - 8640 2737 60 -0.834 -0.9497844162 -10.9785005434 15.6291487954 # SOLV-2737-TIP3-OH2-OT - 8641 2737 18 0.417 -0.1403839598 -10.5631339556 15.9961126606 # SOLV-2737-TIP3-H1-HT - 8642 2737 18 0.417 -0.5228204838 -11.5447072458 14.9502593278 # SOLV-2737-TIP3-H2-HT - 8643 2738 60 -0.834 -2.4255381078 -17.7212752363 14.1450284594 # SOLV-2738-TIP3-OH2-OT - 8644 2738 18 0.417 -2.6061440026 -16.9627155157 14.7393528868 # SOLV-2738-TIP3-H1-HT - 8645 2738 18 0.417 -3.2991442824 -18.1279686448 14.0320466839 # SOLV-2738-TIP3-H2-HT - 8646 2739 60 -0.834 -2.0886244300 -23.0560595027 23.6172210738 # SOLV-2739-TIP3-OH2-OT - 8647 2739 18 0.417 -1.9948307168 -23.1019676035 22.6450143496 # SOLV-2739-TIP3-H1-HT - 8648 2739 18 0.417 -2.3805839443 -23.9542630784 23.8356093801 # SOLV-2739-TIP3-H2-HT - 8649 2740 60 -0.834 -3.1213066213 -9.1306922261 19.3716855660 # SOLV-2740-TIP3-OH2-OT - 8650 2740 18 0.417 -3.7767380642 -8.9272236427 20.0469170478 # SOLV-2740-TIP3-H1-HT - 8651 2740 18 0.417 -3.2662045727 -8.4143757422 18.7052882504 # SOLV-2740-TIP3-H2-HT - 8652 2741 60 -0.834 5.0337492487 -8.1407662162 13.8582288888 # SOLV-2741-TIP3-OH2-OT - 8653 2741 18 0.417 4.3850972366 -8.8650163186 14.0091532429 # SOLV-2741-TIP3-H1-HT - 8654 2741 18 0.417 5.8159462478 -8.6384553797 13.5372023443 # SOLV-2741-TIP3-H2-HT - 8655 2742 60 -0.834 9.4066680134 -8.5303477600 14.2695047730 # SOLV-2742-TIP3-OH2-OT - 8656 2742 18 0.417 9.4579354610 -9.3652793586 14.7875356326 # SOLV-2742-TIP3-H1-HT - 8657 2742 18 0.417 10.2157824865 -8.5733029159 13.7237731596 # SOLV-2742-TIP3-H2-HT - 8658 2743 60 -0.834 0.5032665948 -12.7295893437 14.1894714783 # SOLV-2743-TIP3-OH2-OT - 8659 2743 18 0.417 0.8662869595 -13.1916359241 14.9771993023 # SOLV-2743-TIP3-H1-HT - 8660 2743 18 0.417 1.3230287650 -12.6494884148 13.6532624379 # SOLV-2743-TIP3-H2-HT - 8661 2744 60 -0.834 6.4583915162 -11.5371566868 14.0735838751 # SOLV-2744-TIP3-OH2-OT - 8662 2744 18 0.417 6.0943076439 -11.5362886194 14.9798090150 # SOLV-2744-TIP3-H1-HT - 8663 2744 18 0.417 6.5228210509 -12.4958498592 13.8884075308 # SOLV-2744-TIP3-H2-HT - 8664 2745 60 -0.834 1.5599845709 -14.1124369140 16.3605749333 # SOLV-2745-TIP3-OH2-OT - 8665 2745 18 0.417 1.0998760764 -14.5077538912 17.1272630847 # SOLV-2745-TIP3-H1-HT - 8666 2745 18 0.417 1.9509358576 -14.8891882951 15.9039933536 # SOLV-2745-TIP3-H2-HT - 8667 2746 60 -0.834 2.6820916365 -16.0708237745 14.7654851706 # SOLV-2746-TIP3-OH2-OT - 8668 2746 18 0.417 2.8515230634 -15.8013278314 13.8360611847 # SOLV-2746-TIP3-H1-HT - 8669 2746 18 0.417 3.6030053103 -16.3077928769 15.0493371587 # SOLV-2746-TIP3-H2-HT - 8670 2747 60 -0.834 11.8263464520 -14.0362148709 14.3504183339 # SOLV-2747-TIP3-OH2-OT - 8671 2747 18 0.417 11.7474395727 -14.2633867351 13.3958501111 # SOLV-2747-TIP3-H1-HT - 8672 2747 18 0.417 11.7159532039 -13.0611358296 14.2562555858 # SOLV-2747-TIP3-H2-HT - 8673 2748 60 -0.834 2.7707953180 -5.4430925478 15.9270540867 # SOLV-2748-TIP3-OH2-OT - 8674 2748 18 0.417 3.7111931916 -5.7088121008 15.9062918201 # SOLV-2748-TIP3-H1-HT - 8675 2748 18 0.417 2.7843864683 -4.7183905043 15.2736214707 # SOLV-2748-TIP3-H2-HT - 8676 2749 60 -0.834 -3.6469630260 -10.6606449271 15.2031115127 # SOLV-2749-TIP3-OH2-OT - 8677 2749 18 0.417 -2.6808090417 -10.6912346702 15.3813304798 # SOLV-2749-TIP3-H1-HT - 8678 2749 18 0.417 -3.7381435354 -11.3830480040 14.5405001419 # SOLV-2749-TIP3-H2-HT - 8679 2750 60 -0.834 -4.7523667368 -5.5637726196 20.4617139727 # SOLV-2750-TIP3-OH2-OT - 8680 2750 18 0.417 -5.3799843799 -5.9375773751 19.8028481607 # SOLV-2750-TIP3-H1-HT - 8681 2750 18 0.417 -4.5596960572 -6.3549245991 21.0025991272 # SOLV-2750-TIP3-H2-HT - 8682 2751 60 -0.834 -4.1767602408 -7.6827099131 22.1635152688 # SOLV-2751-TIP3-OH2-OT - 8683 2751 18 0.417 -4.8277116190 -8.2193752871 22.6283446947 # SOLV-2751-TIP3-H1-HT - 8684 2751 18 0.417 -3.7862474949 -7.1733495660 22.8892567413 # SOLV-2751-TIP3-H2-HT - 8685 2752 60 -0.834 12.7043625944 -12.9881671623 18.0993972254 # SOLV-2752-TIP3-OH2-OT - 8686 2752 18 0.417 13.4860079247 -12.4010780145 18.1796799525 # SOLV-2752-TIP3-H1-HT - 8687 2752 18 0.417 12.8527534751 -13.6145620923 18.8447310570 # SOLV-2752-TIP3-H2-HT - 8688 2753 60 -0.834 13.0586867869 -14.9896845626 19.9143766747 # SOLV-2753-TIP3-OH2-OT - 8689 2753 18 0.417 12.2825719287 -15.4401956097 20.3052347262 # SOLV-2753-TIP3-H1-HT - 8690 2753 18 0.417 13.6468880181 -14.8860589035 20.7001673692 # SOLV-2753-TIP3-H2-HT - 8691 2754 60 -0.834 13.1759195128 -15.0608208714 16.4086342647 # SOLV-2754-TIP3-OH2-OT - 8692 2754 18 0.417 12.8101183821 -14.6835073651 15.5696649058 # SOLV-2754-TIP3-H1-HT - 8693 2754 18 0.417 13.0859250426 -14.2792619591 16.9979880517 # SOLV-2754-TIP3-H2-HT - 8694 2755 60 -0.834 11.5327108948 -17.7070943304 14.7701973632 # SOLV-2755-TIP3-OH2-OT - 8695 2755 18 0.417 11.5910373292 -17.3861721010 13.8529600210 # SOLV-2755-TIP3-H1-HT - 8696 2755 18 0.417 11.2489582478 -18.6359145915 14.5782934238 # SOLV-2755-TIP3-H2-HT - 8697 2756 60 -0.834 10.7484828699 -16.3387136439 20.7078671381 # SOLV-2756-TIP3-OH2-OT - 8698 2756 18 0.417 10.7452335342 -17.2413742885 20.3292729075 # SOLV-2756-TIP3-H1-HT - 8699 2756 18 0.417 10.3183851553 -16.4810122329 21.5802896443 # SOLV-2756-TIP3-H2-HT - 8700 2757 60 -0.834 10.7517467079 -20.2428319976 14.3087556116 # SOLV-2757-TIP3-OH2-OT - 8701 2757 18 0.417 11.4313679051 -20.8529798591 14.6522092243 # SOLV-2757-TIP3-H1-HT - 8702 2757 18 0.417 10.0735776856 -20.8347282887 13.9470527031 # SOLV-2757-TIP3-H2-HT - 8703 2758 60 -0.834 10.8714922327 -18.5439685577 18.9714429757 # SOLV-2758-TIP3-OH2-OT - 8704 2758 18 0.417 11.0806192750 -19.5078043933 18.9977151883 # SOLV-2758-TIP3-H1-HT - 8705 2758 18 0.417 11.6337010422 -18.2310284747 18.4533288938 # SOLV-2758-TIP3-H2-HT - 8706 2759 60 -0.834 11.3461964704 -21.2458260856 18.9350048182 # SOLV-2759-TIP3-OH2-OT - 8707 2759 18 0.417 11.4261730273 -21.7272700794 19.7867288468 # SOLV-2759-TIP3-H1-HT - 8708 2759 18 0.417 10.6510957893 -21.7763887905 18.4920335346 # SOLV-2759-TIP3-H2-HT - 8709 2760 60 -0.834 -3.1898180689 -20.5436806058 23.6453631676 # SOLV-2760-TIP3-OH2-OT - 8710 2760 18 0.417 -2.8515776069 -21.4503537168 23.5076460730 # SOLV-2760-TIP3-H1-HT - 8711 2760 18 0.417 -2.7556275007 -20.3534866009 24.4960317934 # SOLV-2760-TIP3-H2-HT - 8712 2761 60 -0.834 12.9114498965 -21.5472011983 15.6161399767 # SOLV-2761-TIP3-OH2-OT - 8713 2761 18 0.417 13.4434852867 -22.0972558012 14.9944655933 # SOLV-2761-TIP3-H1-HT - 8714 2761 18 0.417 13.6010684890 -20.9632904447 15.9898893431 # SOLV-2761-TIP3-H2-HT - 8715 2762 60 -0.834 -4.6906556443 -21.7080061776 18.4774042187 # SOLV-2762-TIP3-OH2-OT - 8716 2762 18 0.417 -5.6417104069 -21.5929318098 18.6669925152 # SOLV-2762-TIP3-H1-HT - 8717 2762 18 0.417 -4.5313640821 -20.9391575622 17.8990450938 # SOLV-2762-TIP3-H2-HT - 8718 2763 60 -0.834 10.1043395367 -6.4669199805 20.7459610442 # SOLV-2763-TIP3-OH2-OT - 8719 2763 18 0.417 10.9278778494 -6.4509704517 20.2217293670 # SOLV-2763-TIP3-H1-HT - 8720 2763 18 0.417 10.4027664091 -6.1263501006 21.6155371020 # SOLV-2763-TIP3-H2-HT - 8721 2764 60 -0.834 -0.4510473084 -8.2537851178 23.1246723903 # SOLV-2764-TIP3-OH2-OT - 8722 2764 18 0.417 -0.6967000620 -9.1462892336 23.3916324808 # SOLV-2764-TIP3-H1-HT - 8723 2764 18 0.417 0.5091546671 -8.3811709638 23.0755184558 # SOLV-2764-TIP3-H2-HT - 8724 2765 60 -0.834 4.9437371264 -21.6311101293 23.2397334550 # SOLV-2765-TIP3-OH2-OT - 8725 2765 18 0.417 4.3628838531 -22.4163105755 23.3556565711 # SOLV-2765-TIP3-H1-HT - 8726 2765 18 0.417 5.8306008355 -21.9957339848 23.3364355198 # SOLV-2765-TIP3-H2-HT - 8727 2766 60 -0.834 10.8148858202 -23.7230448016 23.1402187955 # SOLV-2766-TIP3-OH2-OT - 8728 2766 18 0.417 11.4295862392 -23.3553217389 22.4736433117 # SOLV-2766-TIP3-H1-HT - 8729 2766 18 0.417 9.9788328137 -23.3387823377 22.8405848515 # SOLV-2766-TIP3-H2-HT - 8730 2767 60 -0.834 12.2321127984 -22.6818751812 21.0739586241 # SOLV-2767-TIP3-OH2-OT - 8731 2767 18 0.417 12.8445157475 -23.2641959727 20.5983297387 # SOLV-2767-TIP3-H1-HT - 8732 2767 18 0.417 12.8122023442 -21.9160622506 21.3041922124 # SOLV-2767-TIP3-H2-HT - 8733 2768 60 -0.834 -2.0209145618 -23.0673029502 20.8304160676 # SOLV-2768-TIP3-OH2-OT - 8734 2768 18 0.417 -2.7341642839 -23.5659254083 20.4091404501 # SOLV-2768-TIP3-H1-HT - 8735 2768 18 0.417 -1.3183141910 -23.7535962963 20.9301788204 # SOLV-2768-TIP3-H2-HT - 8736 2769 60 -0.834 -2.8483278964 -23.1029506572 16.8613025367 # SOLV-2769-TIP3-OH2-OT - 8737 2769 18 0.417 -2.7854030210 -22.3337266606 16.2834712513 # SOLV-2769-TIP3-H1-HT - 8738 2769 18 0.417 -3.4380978540 -22.7654436341 17.5667636919 # SOLV-2769-TIP3-H2-HT - 8739 2770 60 -0.834 2.4379418258 -23.0058548137 20.5561352574 # SOLV-2770-TIP3-OH2-OT - 8740 2770 18 0.417 3.3378459668 -22.7097165753 20.3527283107 # SOLV-2770-TIP3-H1-HT - 8741 2770 18 0.417 2.5320586767 -23.2589754012 21.4875405302 # SOLV-2770-TIP3-H2-HT - 8742 2771 60 -0.834 8.1802997547 -23.0472796270 22.4498625298 # SOLV-2771-TIP3-OH2-OT - 8743 2771 18 0.417 7.6845966697 -23.4624189095 21.7138714267 # SOLV-2771-TIP3-H1-HT - 8744 2771 18 0.417 8.0483221321 -23.6832124684 23.1601219234 # SOLV-2771-TIP3-H2-HT - 8745 2772 60 -0.834 9.3143393819 -22.7999964893 17.9473901230 # SOLV-2772-TIP3-OH2-OT - 8746 2772 18 0.417 8.4706415685 -22.3374438043 18.1201551358 # SOLV-2772-TIP3-H1-HT - 8747 2772 18 0.417 9.1668209619 -23.6546993860 18.4076504897 # SOLV-2772-TIP3-H2-HT - 8748 2773 60 -0.834 -3.3888073625 -7.1772300551 17.4927442152 # SOLV-2773-TIP3-OH2-OT - 8749 2773 18 0.417 -4.1960963490 -7.2462615832 16.9499136777 # SOLV-2773-TIP3-H1-HT - 8750 2773 18 0.417 -3.2138800267 -6.2194274835 17.3800718848 # SOLV-2773-TIP3-H2-HT - 8751 2774 60 -0.834 -0.9912083431 -21.1915179264 14.7789525089 # SOLV-2774-TIP3-OH2-OT - 8752 2774 18 0.417 -0.8641923100 -22.1049121137 14.4395760446 # SOLV-2774-TIP3-H1-HT - 8753 2774 18 0.417 -0.5481869719 -21.2377244247 15.6602812197 # SOLV-2774-TIP3-H2-HT - 8754 2775 60 -0.834 3.3902490921 -21.2392748844 17.6724503805 # SOLV-2775-TIP3-OH2-OT - 8755 2775 18 0.417 3.4878657137 -21.8992585965 18.3764876676 # SOLV-2775-TIP3-H1-HT - 8756 2775 18 0.417 3.6671432343 -20.4249044900 18.1459720779 # SOLV-2775-TIP3-H2-HT - 8757 2776 60 -0.834 5.3417437417 -6.3810272158 15.9027015323 # SOLV-2776-TIP3-OH2-OT - 8758 2776 18 0.417 6.3037257854 -6.2274709069 15.7897808545 # SOLV-2776-TIP3-H1-HT - 8759 2776 18 0.417 5.1826581932 -6.9644815465 15.1233424138 # SOLV-2776-TIP3-H2-HT - 8760 2777 60 -0.834 12.1866989031 -6.5901294156 18.8782348476 # SOLV-2777-TIP3-OH2-OT - 8761 2777 18 0.417 11.9718869168 -7.4807311307 18.5100122464 # SOLV-2777-TIP3-H1-HT - 8762 2777 18 0.417 11.9530914931 -6.0230421354 18.1151956141 # SOLV-2777-TIP3-H2-HT - 8763 2778 60 -0.834 -1.6998556238 -6.6398433156 14.3816026499 # SOLV-2778-TIP3-OH2-OT - 8764 2778 18 0.417 -1.8821096662 -6.7286566286 15.3278610603 # SOLV-2778-TIP3-H1-HT - 8765 2778 18 0.417 -0.8934069095 -7.1974508124 14.2776564047 # SOLV-2778-TIP3-H2-HT - 8766 2779 60 -0.834 14.6459834632 -17.4082898960 19.3311211338 # SOLV-2779-TIP3-OH2-OT - 8767 2779 18 0.417 14.3777652303 -16.5506814866 19.6993524772 # SOLV-2779-TIP3-H1-HT - 8768 2779 18 0.417 14.0012910528 -17.5120008451 18.6128590880 # SOLV-2779-TIP3-H2-HT - 8769 2780 60 -0.834 14.8114999866 -15.0264217346 21.9628886597 # SOLV-2780-TIP3-OH2-OT - 8770 2780 18 0.417 15.2192914060 -15.8783056736 22.2305125333 # SOLV-2780-TIP3-H1-HT - 8771 2780 18 0.417 15.5434843403 -14.4183109067 22.2244037339 # SOLV-2780-TIP3-H2-HT - 8772 2781 60 -0.834 19.0064457452 -19.7424934719 22.4358011103 # SOLV-2781-TIP3-OH2-OT - 8773 2781 18 0.417 19.2593641887 -18.9426447300 21.9348018010 # SOLV-2781-TIP3-H1-HT - 8774 2781 18 0.417 18.6145589861 -20.2660548505 21.7125798805 # SOLV-2781-TIP3-H2-HT - 8775 2782 60 -0.834 16.0239038112 -17.4055500947 22.6895146594 # SOLV-2782-TIP3-OH2-OT - 8776 2782 18 0.417 16.6982403200 -17.8487124988 23.2182871000 # SOLV-2782-TIP3-H1-HT - 8777 2782 18 0.417 16.1964377167 -17.8215567373 21.8193333538 # SOLV-2782-TIP3-H2-HT - 8778 2783 60 -0.834 21.0968528284 -16.2015276335 22.2417896456 # SOLV-2783-TIP3-OH2-OT - 8779 2783 18 0.417 21.8770249760 -16.7634379804 22.4065177016 # SOLV-2783-TIP3-H1-HT - 8780 2783 18 0.417 20.5503634998 -16.7975815117 21.6761546251 # SOLV-2783-TIP3-H2-HT - 8781 2784 60 -0.834 15.0366133706 -11.4468888600 17.9764818779 # SOLV-2784-TIP3-OH2-OT - 8782 2784 18 0.417 14.9416272880 -11.0499412929 17.0888099739 # SOLV-2784-TIP3-H1-HT - 8783 2784 18 0.417 15.3654311524 -10.6838457854 18.4974341791 # SOLV-2784-TIP3-H2-HT - 8784 2785 60 -0.834 21.5775665496 -23.4636555638 23.3396890060 # SOLV-2785-TIP3-OH2-OT - 8785 2785 18 0.417 21.7423740457 -24.4109183932 23.3795762400 # SOLV-2785-TIP3-H1-HT - 8786 2785 18 0.417 21.3185909066 -23.2604736485 24.2503000924 # SOLV-2785-TIP3-H2-HT - 8787 2786 60 -0.834 19.5327331125 -14.0967927845 21.3144706281 # SOLV-2786-TIP3-OH2-OT - 8788 2786 18 0.417 19.2723926156 -14.3943610739 20.4160849024 # SOLV-2786-TIP3-H1-HT - 8789 2786 18 0.417 20.1315672068 -14.8237150602 21.5918207730 # SOLV-2786-TIP3-H2-HT - 8790 2787 60 -0.834 20.1646799123 -10.4863234484 23.3110081433 # SOLV-2787-TIP3-OH2-OT - 8791 2787 18 0.417 20.1662938785 -10.5999848564 22.3455095812 # SOLV-2787-TIP3-H1-HT - 8792 2787 18 0.417 20.0044243519 -11.4009946115 23.6367779672 # SOLV-2787-TIP3-H2-HT - 8793 2788 60 -0.834 18.6451504778 -14.7901876871 18.6815793040 # SOLV-2788-TIP3-OH2-OT - 8794 2788 18 0.417 18.0626872536 -14.1869254796 18.1751731469 # SOLV-2788-TIP3-H1-HT - 8795 2788 18 0.417 18.1439503813 -15.6134989065 18.6521136464 # SOLV-2788-TIP3-H2-HT - 8796 2789 60 -0.834 23.5222921775 -5.2083485792 18.9879074403 # SOLV-2789-TIP3-OH2-OT - 8797 2789 18 0.417 23.6406968143 -5.9174895558 18.3491521171 # SOLV-2789-TIP3-H1-HT - 8798 2789 18 0.417 24.2411974881 -4.5928276227 18.7680887848 # SOLV-2789-TIP3-H2-HT - 8799 2790 60 -0.834 17.5889927805 -7.0863884396 20.7851454699 # SOLV-2790-TIP3-OH2-OT - 8800 2790 18 0.417 17.7819421640 -7.4465029525 21.6797128755 # SOLV-2790-TIP3-H1-HT - 8801 2790 18 0.417 17.0198396673 -7.7799071962 20.4098181986 # SOLV-2790-TIP3-H2-HT - 8802 2791 60 -0.834 23.4872130652 -20.5961401775 15.5784532530 # SOLV-2791-TIP3-OH2-OT - 8803 2791 18 0.417 22.8690280590 -20.9429365549 16.2454847795 # SOLV-2791-TIP3-H1-HT - 8804 2791 18 0.417 23.2907021819 -21.1816912661 14.8252550934 # SOLV-2791-TIP3-H2-HT - 8805 2792 60 -0.834 19.4694539814 -17.6739218138 20.6764624639 # SOLV-2792-TIP3-OH2-OT - 8806 2792 18 0.417 18.5040783492 -17.8013244095 20.5475073604 # SOLV-2792-TIP3-H1-HT - 8807 2792 18 0.417 19.7950517833 -18.0232986684 19.8173453153 # SOLV-2792-TIP3-H2-HT - 8808 2793 60 -0.834 20.5097937266 -20.3003579552 14.1171368307 # SOLV-2793-TIP3-OH2-OT - 8809 2793 18 0.417 20.1065555585 -20.4271119744 15.0004436242 # SOLV-2793-TIP3-H1-HT - 8810 2793 18 0.417 19.8909504667 -19.6470473696 13.7336067291 # SOLV-2793-TIP3-H2-HT - 8811 2794 60 -0.834 13.9174575134 -20.6115126606 21.4563516915 # SOLV-2794-TIP3-OH2-OT - 8812 2794 18 0.417 14.4771157572 -20.4189566332 22.2389488535 # SOLV-2794-TIP3-H1-HT - 8813 2794 18 0.417 14.5546644726 -20.5961910905 20.7351693110 # SOLV-2794-TIP3-H2-HT - 8814 2795 60 -0.834 14.7447502687 -19.8128237398 16.7936917329 # SOLV-2795-TIP3-OH2-OT - 8815 2795 18 0.417 15.3508393137 -19.3792671869 16.1479195496 # SOLV-2795-TIP3-H1-HT - 8816 2795 18 0.417 14.2666388371 -19.0236290464 17.0939417558 # SOLV-2795-TIP3-H2-HT - 8817 2796 60 -0.834 21.7405874103 -19.9423202044 21.5323839198 # SOLV-2796-TIP3-OH2-OT - 8818 2796 18 0.417 21.0747081987 -20.1310189681 22.2120312332 # SOLV-2796-TIP3-H1-HT - 8819 2796 18 0.417 22.5672071929 -20.1726451483 21.9790719633 # SOLV-2796-TIP3-H2-HT - 8820 2797 60 -0.834 16.9252070545 -18.4662323042 20.3379245051 # SOLV-2797-TIP3-OH2-OT - 8821 2797 18 0.417 16.1132650809 -18.2746123942 19.8169931069 # SOLV-2797-TIP3-H1-HT - 8822 2797 18 0.417 17.2222685904 -19.3374693145 19.9931838359 # SOLV-2797-TIP3-H2-HT - 8823 2798 60 -0.834 20.1688958054 -18.5625896070 18.2007115623 # SOLV-2798-TIP3-OH2-OT - 8824 2798 18 0.417 21.1446233566 -18.5644580828 18.2422399309 # SOLV-2798-TIP3-H1-HT - 8825 2798 18 0.417 19.9826870363 -18.0544579133 17.3772978819 # SOLV-2798-TIP3-H2-HT - 8826 2799 60 -0.834 19.5854233566 -17.4502157949 15.7687279491 # SOLV-2799-TIP3-OH2-OT - 8827 2799 18 0.417 19.0582939942 -17.7675751207 15.0095973133 # SOLV-2799-TIP3-H1-HT - 8828 2799 18 0.417 20.2696350048 -16.9376295985 15.2982391091 # SOLV-2799-TIP3-H2-HT - 8829 2800 60 -0.834 23.3006665496 -17.6561930930 23.5317539406 # SOLV-2800-TIP3-OH2-OT - 8830 2800 18 0.417 24.1887690374 -17.6349743179 23.1200396023 # SOLV-2800-TIP3-H1-HT - 8831 2800 18 0.417 23.2925076912 -18.5387152593 23.9334984087 # SOLV-2800-TIP3-H2-HT - 8832 2801 60 -0.834 18.1187221662 -20.8742513363 19.9959966511 # SOLV-2801-TIP3-OH2-OT - 8833 2801 18 0.417 17.6059406980 -21.6680721936 20.2650166124 # SOLV-2801-TIP3-H1-HT - 8834 2801 18 0.417 18.8816050940 -21.2689745223 19.5554323524 # SOLV-2801-TIP3-H2-HT - 8835 2802 60 -0.834 22.1919887252 -12.1583138276 17.4831754219 # SOLV-2802-TIP3-OH2-OT - 8836 2802 18 0.417 21.6750817288 -12.9017579081 17.1163979666 # SOLV-2802-TIP3-H1-HT - 8837 2802 18 0.417 21.9986392241 -12.2475435460 18.4435165277 # SOLV-2802-TIP3-H2-HT - 8838 2803 60 -0.834 17.1171555311 -13.7490900228 22.7479073275 # SOLV-2803-TIP3-OH2-OT - 8839 2803 18 0.417 17.9258305304 -13.7855271934 22.2014945255 # SOLV-2803-TIP3-H1-HT - 8840 2803 18 0.417 17.4538343593 -13.9784464747 23.6210922302 # SOLV-2803-TIP3-H2-HT - 8841 2804 60 -0.834 20.0568089904 -9.8388554107 20.5043166071 # SOLV-2804-TIP3-OH2-OT - 8842 2804 18 0.417 20.3969506526 -8.9683811832 20.2123279653 # SOLV-2804-TIP3-H1-HT - 8843 2804 18 0.417 19.1561712885 -9.7983183710 20.1645476651 # SOLV-2804-TIP3-H2-HT - 8844 2805 60 -0.834 15.8962686800 -15.2423048103 15.5263453155 # SOLV-2805-TIP3-OH2-OT - 8845 2805 18 0.417 16.3858756100 -14.5640587354 16.0376348922 # SOLV-2805-TIP3-H1-HT - 8846 2805 18 0.417 14.9877588271 -15.0996206477 15.8508338157 # SOLV-2805-TIP3-H2-HT - 8847 2806 60 -0.834 21.3400551217 -12.2789211394 20.0699323238 # SOLV-2806-TIP3-OH2-OT - 8848 2806 18 0.417 20.9843340958 -11.3910656098 20.2575404813 # SOLV-2806-TIP3-H1-HT - 8849 2806 18 0.417 20.7814827921 -12.8497067134 20.6254140884 # SOLV-2806-TIP3-H2-HT - 8850 2807 60 -0.834 20.1208610954 -7.0436972595 19.7572130589 # SOLV-2807-TIP3-OH2-OT - 8851 2807 18 0.417 19.1950468114 -6.9311807858 20.0603603102 # SOLV-2807-TIP3-H1-HT - 8852 2807 18 0.417 20.4901466644 -6.1654076242 19.9894199762 # SOLV-2807-TIP3-H2-HT - 8853 2808 60 -0.834 21.7201170738 -10.0557436882 13.8949629392 # SOLV-2808-TIP3-OH2-OT - 8854 2808 18 0.417 21.7612552057 -10.9411454492 13.4876222495 # SOLV-2808-TIP3-H1-HT - 8855 2808 18 0.417 21.2594853090 -10.2545980606 14.7373746530 # SOLV-2808-TIP3-H2-HT - 8856 2809 60 -0.834 20.5553941661 -10.3488613912 16.3548390840 # SOLV-2809-TIP3-OH2-OT - 8857 2809 18 0.417 21.1726377518 -10.9870105695 16.7846911730 # SOLV-2809-TIP3-H1-HT - 8858 2809 18 0.417 20.7902360658 -9.5146043669 16.8127597314 # SOLV-2809-TIP3-H2-HT - 8859 2810 60 -0.834 16.9659873523 -13.2126090297 17.0705475590 # SOLV-2810-TIP3-OH2-OT - 8860 2810 18 0.417 16.2528020601 -12.7066078286 17.5130447774 # SOLV-2810-TIP3-H1-HT - 8861 2810 18 0.417 17.4026840711 -12.4895285034 16.5756291023 # SOLV-2810-TIP3-H2-HT - 8862 2811 60 -0.834 23.7437231470 -8.0488269154 16.9386634824 # SOLV-2811-TIP3-OH2-OT - 8863 2811 18 0.417 22.7910813067 -8.1702637243 17.1237638222 # SOLV-2811-TIP3-H1-HT - 8864 2811 18 0.417 23.7698486554 -8.1774686746 15.9669629232 # SOLV-2811-TIP3-H2-HT - 8865 2812 60 -0.834 22.7634829427 -19.1237877726 19.1653125980 # SOLV-2812-TIP3-OH2-OT - 8866 2812 18 0.417 23.6789727766 -19.0823378269 19.4953548393 # SOLV-2812-TIP3-H1-HT - 8867 2812 18 0.417 22.3036916235 -19.3536644760 20.0068471885 # SOLV-2812-TIP3-H2-HT - 8868 2813 60 -0.834 21.0740337034 -7.8022023537 17.3157217472 # SOLV-2813-TIP3-OH2-OT - 8869 2813 18 0.417 21.1431135667 -6.9459799039 16.8387715332 # SOLV-2813-TIP3-H1-HT - 8870 2813 18 0.417 20.7041517650 -7.5060981530 18.1757589744 # SOLV-2813-TIP3-H2-HT - 8871 2814 60 -0.834 19.5234800241 -20.7933225829 16.6398757947 # SOLV-2814-TIP3-OH2-OT - 8872 2814 18 0.417 19.4679940559 -20.0265979408 17.2435510319 # SOLV-2814-TIP3-H1-HT - 8873 2814 18 0.417 20.3337850241 -21.2278926406 16.9672004860 # SOLV-2814-TIP3-H2-HT - 8874 2815 60 -0.834 17.9439729631 -11.0210175481 15.6175111357 # SOLV-2815-TIP3-OH2-OT - 8875 2815 18 0.417 18.7591718176 -10.6225245269 15.9920016114 # SOLV-2815-TIP3-H1-HT - 8876 2815 18 0.417 18.3616794181 -11.5544784461 14.9079809026 # SOLV-2815-TIP3-H2-HT - 8877 2816 60 -0.834 15.7741300005 -17.9746801931 15.0866434989 # SOLV-2816-TIP3-OH2-OT - 8878 2816 18 0.417 15.9257203716 -17.0197403676 15.2374113591 # SOLV-2816-TIP3-H1-HT - 8879 2816 18 0.417 15.7376269905 -18.0301791970 14.1244176857 # SOLV-2816-TIP3-H2-HT - 8880 2817 60 -0.834 16.7388338492 -23.0585442473 23.5893695128 # SOLV-2817-TIP3-OH2-OT - 8881 2817 18 0.417 16.8406771400 -23.0767239805 22.6143960579 # SOLV-2817-TIP3-H1-HT - 8882 2817 18 0.417 16.3931302604 -23.9451080465 23.7691040051 # SOLV-2817-TIP3-H2-HT - 8883 2818 60 -0.834 15.7856326287 -9.0840815226 19.3710221140 # SOLV-2818-TIP3-OH2-OT - 8884 2818 18 0.417 15.0964989362 -8.9077620605 20.0194453984 # SOLV-2818-TIP3-H1-HT - 8885 2818 18 0.417 15.6311384160 -8.3808693835 18.6929460791 # SOLV-2818-TIP3-H2-HT - 8886 2819 60 -0.834 23.9022878131 -8.4551207988 14.1906249750 # SOLV-2819-TIP3-OH2-OT - 8887 2819 18 0.417 23.1022778160 -9.0042294947 14.0373889997 # SOLV-2819-TIP3-H1-HT - 8888 2819 18 0.417 24.5949870126 -9.1495688897 14.2559443192 # SOLV-2819-TIP3-H2-HT - 8889 2820 60 -0.834 19.4178185720 -12.7337678486 14.1227311883 # SOLV-2820-TIP3-OH2-OT - 8890 2820 18 0.417 19.7270969302 -13.2009830660 14.9270698783 # SOLV-2820-TIP3-H1-HT - 8891 2820 18 0.417 20.2449222744 -12.7218472792 13.6022768479 # SOLV-2820-TIP3-H2-HT - 8892 2821 60 -0.834 20.4722488407 -14.1433475523 16.3852863460 # SOLV-2821-TIP3-OH2-OT - 8893 2821 18 0.417 20.0129496075 -14.5895754895 17.1176400818 # SOLV-2821-TIP3-H1-HT - 8894 2821 18 0.417 20.8458967776 -14.8929751559 15.8770862743 # SOLV-2821-TIP3-H2-HT - 8895 2822 60 -0.834 21.6318234721 -16.0295053673 14.5906143794 # SOLV-2822-TIP3-OH2-OT - 8896 2822 18 0.417 21.5503646799 -15.7400089509 13.6534671056 # SOLV-2822-TIP3-H1-HT - 8897 2822 18 0.417 22.3552930408 -16.6574701588 14.5214308578 # SOLV-2822-TIP3-H2-HT - 8898 2823 60 -0.834 21.8719619295 -5.4759777684 15.9538969944 # SOLV-2823-TIP3-OH2-OT - 8899 2823 18 0.417 22.7553751792 -5.7652992908 15.7003895258 # SOLV-2823-TIP3-H1-HT - 8900 2823 18 0.417 21.7630784788 -4.7131154756 15.3553332202 # SOLV-2823-TIP3-H2-HT - 8901 2824 60 -0.834 15.2180642067 -10.7335099755 15.2319281363 # SOLV-2824-TIP3-OH2-OT - 8902 2824 18 0.417 16.1919209355 -10.7463269392 15.3568919956 # SOLV-2824-TIP3-H1-HT - 8903 2824 18 0.417 15.1036958101 -11.4506590312 14.5655519814 # SOLV-2824-TIP3-H2-HT - 8904 2825 60 -0.834 14.1016345285 -5.5407597964 20.4637631673 # SOLV-2825-TIP3-OH2-OT - 8905 2825 18 0.417 13.4755739336 -5.9203395952 19.8053210381 # SOLV-2825-TIP3-H1-HT - 8906 2825 18 0.417 14.2880134658 -6.3289128041 21.0129220793 # SOLV-2825-TIP3-H2-HT - 8907 2826 60 -0.834 14.6476904460 -7.6445392375 22.1810535077 # SOLV-2826-TIP3-OH2-OT - 8908 2826 18 0.417 14.0177298682 -8.2436663647 22.5958223319 # SOLV-2826-TIP3-H1-HT - 8909 2826 18 0.417 14.9652976930 -7.1365408014 22.9418024692 # SOLV-2826-TIP3-H2-HT - 8910 2827 60 -0.834 15.5927154253 -20.5699749831 23.6393051335 # SOLV-2827-TIP3-OH2-OT - 8911 2827 18 0.417 15.9541539799 -21.4626630519 23.4765442122 # SOLV-2827-TIP3-H1-HT - 8912 2827 18 0.417 16.0610626925 -20.3696855165 24.4681137533 # SOLV-2827-TIP3-H2-HT - 8913 2828 60 -0.834 14.2041654996 -21.7806802012 18.5883641419 # SOLV-2828-TIP3-OH2-OT - 8914 2828 18 0.417 13.2449647712 -21.6309900133 18.6708293824 # SOLV-2828-TIP3-H1-HT - 8915 2828 18 0.417 14.4549289746 -21.0271806785 18.0138214198 # SOLV-2828-TIP3-H2-HT - 8916 2829 60 -0.834 18.4076946665 -8.3212709787 23.1297813720 # SOLV-2829-TIP3-OH2-OT - 8917 2829 18 0.417 18.0981815279 -9.1998881798 23.3811133879 # SOLV-2829-TIP3-H1-HT - 8918 2829 18 0.417 19.3623735467 -8.5025787133 23.1128239228 # SOLV-2829-TIP3-H2-HT - 8919 2830 60 -0.834 16.8527058692 -23.1155819344 20.8379824617 # SOLV-2830-TIP3-OH2-OT - 8920 2830 18 0.417 16.2602817383 -23.4890915662 20.1741043807 # SOLV-2830-TIP3-H1-HT - 8921 2830 18 0.417 17.5921288000 -23.7711399090 20.8778039703 # SOLV-2830-TIP3-H2-HT - 8922 2831 60 -0.834 16.0929489765 -23.2048042129 16.9584500198 # SOLV-2831-TIP3-OH2-OT - 8923 2831 18 0.417 16.3830758680 -22.5146599204 16.3268044952 # SOLV-2831-TIP3-H1-HT - 8924 2831 18 0.417 15.4674994132 -22.7099420383 17.5224593286 # SOLV-2831-TIP3-H2-HT - 8925 2832 60 -0.834 21.5962316828 -22.8157709633 20.3661117675 # SOLV-2832-TIP3-OH2-OT - 8926 2832 18 0.417 22.3639934217 -22.4599419170 20.8231103130 # SOLV-2832-TIP3-H1-HT - 8927 2832 18 0.417 21.1259852566 -23.2078757942 21.1194597476 # SOLV-2832-TIP3-H2-HT - 8928 2833 60 -0.834 15.4733224756 -7.1694143453 17.4596274953 # SOLV-2833-TIP3-OH2-OT - 8929 2833 18 0.417 14.6614956772 -7.2523772761 16.9257684644 # SOLV-2833-TIP3-H1-HT - 8930 2833 18 0.417 15.6288003842 -6.2069450862 17.3448567431 # SOLV-2833-TIP3-H2-HT - 8931 2834 60 -0.834 17.3983232502 -21.6027480276 15.0390107946 # SOLV-2834-TIP3-OH2-OT - 8932 2834 18 0.417 17.8423484927 -22.3358252815 14.5659168331 # SOLV-2834-TIP3-H1-HT - 8933 2834 18 0.417 18.1224841371 -21.2773920011 15.6155053151 # SOLV-2834-TIP3-H2-HT - 8934 2835 60 -0.834 22.0734163684 -21.4668052395 17.8945934616 # SOLV-2835-TIP3-OH2-OT - 8935 2835 18 0.417 21.8080420941 -22.0375317164 18.6491528353 # SOLV-2835-TIP3-H1-HT - 8936 2835 18 0.417 22.2595361887 -20.6164010533 18.3436708679 # SOLV-2835-TIP3-H2-HT - 8937 2836 60 -0.834 17.1843480015 -6.6284440981 14.3911910203 # SOLV-2836-TIP3-OH2-OT - 8938 2836 18 0.417 16.9762481012 -6.8334485344 15.3128647159 # SOLV-2836-TIP3-H1-HT - 8939 2836 18 0.417 17.9919259547 -7.1773726664 14.2478112722 # SOLV-2836-TIP3-H2-HT - 8940 2837 60 -0.834 -11.8231641296 4.9416020292 20.6240172310 # SOLV-2837-TIP3-OH2-OT - 8941 2837 18 0.417 -12.0285126554 5.8778564471 20.3941028389 # SOLV-2837-TIP3-H1-HT - 8942 2837 18 0.417 -12.5474186630 4.4996172040 20.1527865110 # SOLV-2837-TIP3-H2-HT - 8943 2838 60 -0.834 -9.4511612088 7.0728750153 22.8050624556 # SOLV-2838-TIP3-OH2-OT - 8944 2838 18 0.417 -10.1794662802 6.4474094907 22.8694473411 # SOLV-2838-TIP3-H1-HT - 8945 2838 18 0.417 -9.5087556006 7.5116783021 23.6744374974 # SOLV-2838-TIP3-H2-HT - 8946 2839 60 -0.834 -23.4746568466 2.4322229037 19.7051794575 # SOLV-2839-TIP3-OH2-OT - 8947 2839 18 0.417 -24.3841998396 2.7142708698 19.8628646943 # SOLV-2839-TIP3-H1-HT - 8948 2839 18 0.417 -23.6148788845 1.5542836794 19.3213196495 # SOLV-2839-TIP3-H2-HT - 8949 2840 60 -0.834 -12.1951013348 12.5245175257 22.5208388214 # SOLV-2840-TIP3-OH2-OT - 8950 2840 18 0.417 -11.6938090596 11.8063737582 22.0903904414 # SOLV-2840-TIP3-H1-HT - 8951 2840 18 0.417 -12.5872867498 12.0341462342 23.2764299659 # SOLV-2840-TIP3-H2-HT - 8952 2841 60 -0.834 -18.1960259105 -0.9688421811 22.3213749824 # SOLV-2841-TIP3-OH2-OT - 8953 2841 18 0.417 -18.1929733565 -0.1221104678 21.8371389535 # SOLV-2841-TIP3-H1-HT - 8954 2841 18 0.417 -18.7317068360 -1.5247954108 21.7200319448 # SOLV-2841-TIP3-H2-HT - 8955 2842 60 -0.834 -10.4751715485 -0.6497043432 20.2657224236 # SOLV-2842-TIP3-OH2-OT - 8956 2842 18 0.417 -9.9777681241 -1.0859163067 21.0011292148 # SOLV-2842-TIP3-H1-HT - 8957 2842 18 0.417 -9.7382293120 -0.2577483295 19.7629977361 # SOLV-2842-TIP3-H2-HT - 8958 2843 60 -0.834 -21.9363076062 1.3287714939 22.5333666790 # SOLV-2843-TIP3-OH2-OT - 8959 2843 18 0.417 -21.5932492340 1.1233871812 23.4313714613 # SOLV-2843-TIP3-H1-HT - 8960 2843 18 0.417 -21.5643683179 0.6053348314 22.0025774794 # SOLV-2843-TIP3-H2-HT - 8961 2844 60 -0.834 -16.5555823976 2.6909521273 22.2638554976 # SOLV-2844-TIP3-OH2-OT - 8962 2844 18 0.417 -15.7580176315 2.1398613163 22.4358000570 # SOLV-2844-TIP3-H1-HT - 8963 2844 18 0.417 -17.0851168265 2.0906292897 21.6940319495 # SOLV-2844-TIP3-H2-HT - 8964 2845 60 -0.834 -12.4782976548 7.3399175590 19.6053044342 # SOLV-2845-TIP3-OH2-OT - 8965 2845 18 0.417 -12.4421394051 7.5628690278 18.6631504163 # SOLV-2845-TIP3-H1-HT - 8966 2845 18 0.417 -12.8547300843 8.1728552586 19.9709655447 # SOLV-2845-TIP3-H2-HT - 8967 2846 60 -0.834 -9.2826300190 -1.8157098731 22.3524962094 # SOLV-2846-TIP3-OH2-OT - 8968 2846 18 0.417 -9.8227191192 -2.6195948121 22.5041876366 # SOLV-2846-TIP3-H1-HT - 8969 2846 18 0.417 -8.7930850441 -1.7382115099 23.1954433594 # SOLV-2846-TIP3-H2-HT - 8970 2847 60 -0.834 -22.4970752782 7.0852080520 17.9427450015 # SOLV-2847-TIP3-OH2-OT - 8971 2847 18 0.417 -23.4452769290 7.2635087074 17.8782573044 # SOLV-2847-TIP3-H1-HT - 8972 2847 18 0.417 -22.1962981018 7.8767923603 18.4506888273 # SOLV-2847-TIP3-H2-HT - 8973 2848 60 -0.834 -15.6967795086 -4.8340291050 23.2928320865 # SOLV-2848-TIP3-OH2-OT - 8974 2848 18 0.417 -15.5213704780 -5.6888184969 23.7155627513 # SOLV-2848-TIP3-H1-HT - 8975 2848 18 0.417 -16.2986173880 -4.4323111906 23.9359592322 # SOLV-2848-TIP3-H2-HT - 8976 2849 60 -0.834 -10.7886209803 10.6829698168 20.9857548973 # SOLV-2849-TIP3-OH2-OT - 8977 2849 18 0.417 -10.3173355555 9.8381230554 20.7950664105 # SOLV-2849-TIP3-H1-HT - 8978 2849 18 0.417 -10.0148964300 11.2934021891 20.9931674497 # SOLV-2849-TIP3-H2-HT - 8979 2850 60 -0.834 -9.4531840207 8.4002446787 20.3232099558 # SOLV-2850-TIP3-OH2-OT - 8980 2850 18 0.417 -9.5945096839 7.6773041266 19.6992748474 # SOLV-2850-TIP3-H1-HT - 8981 2850 18 0.417 -9.3439808854 7.9232070005 21.1726605163 # SOLV-2850-TIP3-H2-HT - 8982 2851 60 -0.834 -13.3015420729 4.0088581291 18.4064419279 # SOLV-2851-TIP3-OH2-OT - 8983 2851 18 0.417 -13.9342103268 4.7037758439 18.1320495771 # SOLV-2851-TIP3-H1-HT - 8984 2851 18 0.417 -12.5942794286 4.1097568160 17.7398992093 # SOLV-2851-TIP3-H2-HT - 8985 2852 60 -0.834 -13.1566135463 2.6826769216 14.9508973638 # SOLV-2852-TIP3-OH2-OT - 8986 2852 18 0.417 -12.6441969386 2.8942947435 15.7554807859 # SOLV-2852-TIP3-H1-HT - 8987 2852 18 0.417 -12.5076939660 2.1074691847 14.4891565938 # SOLV-2852-TIP3-H2-HT - 8988 2853 60 -0.834 -9.7292684302 4.2200375469 19.0597539989 # SOLV-2853-TIP3-OH2-OT - 8989 2853 18 0.417 -10.4188681445 4.4733064446 19.7169179364 # SOLV-2853-TIP3-H1-HT - 8990 2853 18 0.417 -9.1357683356 3.6815275642 19.6270342837 # SOLV-2853-TIP3-H2-HT - 8991 2854 60 -0.834 -18.1426916677 4.7157244046 21.2622243164 # SOLV-2854-TIP3-OH2-OT - 8992 2854 18 0.417 -18.3541887582 4.2753146871 20.4077173941 # SOLV-2854-TIP3-H1-HT - 8993 2854 18 0.417 -17.4945547611 4.1049399353 21.6601101831 # SOLV-2854-TIP3-H2-HT - 8994 2855 60 -0.834 -17.0900421757 7.5930813668 22.9376877635 # SOLV-2855-TIP3-OH2-OT - 8995 2855 18 0.417 -17.7577922925 7.5314607540 22.3623411645 # SOLV-2855-TIP3-H1-HT - 8996 2855 18 0.417 -16.9636653697 8.6318780848 22.9179195567 # SOLV-2855-TIP3-H2-HT - 8997 2856 60 -0.834 -11.0937918067 3.5623369744 16.7597253629 # SOLV-2856-TIP3-OH2-OT - 8998 2856 18 0.417 -10.5197737898 3.8857779415 17.4911212182 # SOLV-2856-TIP3-H1-HT - 8999 2856 18 0.417 -10.5891313974 3.8727022151 15.9697449324 # SOLV-2856-TIP3-H2-HT - 9000 2857 60 -0.834 -13.2554511301 9.8469857491 20.2778229136 # SOLV-2857-TIP3-OH2-OT - 9001 2857 18 0.417 -12.3862324855 10.1493419032 20.6188506703 # SOLV-2857-TIP3-H1-HT - 9002 2857 18 0.417 -13.7855349577 10.6463375481 20.3114042864 # SOLV-2857-TIP3-H2-HT - 9003 2858 60 -0.834 -7.3326500700 -4.9941258376 16.7006237475 # SOLV-2858-TIP3-OH2-OT - 9004 2858 18 0.417 -8.2000050219 -4.6944532961 17.0440585063 # SOLV-2858-TIP3-H1-HT - 9005 2858 18 0.417 -6.9564838218 -4.1440740029 16.3856082812 # SOLV-2858-TIP3-H2-HT - 9006 2859 60 -0.834 -19.6678733301 3.7875278402 18.8657023378 # SOLV-2859-TIP3-OH2-OT - 9007 2859 18 0.417 -19.8971146770 4.5020927234 18.2305207502 # SOLV-2859-TIP3-H1-HT - 9008 2859 18 0.417 -19.5560511108 3.0316937827 18.2717622492 # SOLV-2859-TIP3-H2-HT - 9009 2860 60 -0.834 -6.0970780586 9.4246196785 15.2561837709 # SOLV-2860-TIP3-OH2-OT - 9010 2860 18 0.417 -5.8587676169 10.3768094168 15.2838006592 # SOLV-2860-TIP3-H1-HT - 9011 2860 18 0.417 -5.2082168456 9.0098397286 15.2164272950 # SOLV-2860-TIP3-H2-HT - 9012 2861 60 -0.834 -14.0507722239 13.0955397228 18.5438110954 # SOLV-2861-TIP3-OH2-OT - 9013 2861 18 0.417 -13.6378330299 12.9669023052 17.6738332430 # SOLV-2861-TIP3-H1-HT - 9014 2861 18 0.417 -13.5035258355 13.7745805189 18.9722429322 # SOLV-2861-TIP3-H2-HT - 9015 2862 60 -0.834 -19.9131449888 11.9683200330 20.7436189117 # SOLV-2862-TIP3-OH2-OT - 9016 2862 18 0.417 -19.4552927463 11.4744944449 21.4566620831 # SOLV-2862-TIP3-H1-HT - 9017 2862 18 0.417 -20.7968532133 11.5752091113 20.8726111365 # SOLV-2862-TIP3-H2-HT - 9018 2863 60 -0.834 -10.7586598505 12.3269461017 15.6331831052 # SOLV-2863-TIP3-OH2-OT - 9019 2863 18 0.417 -10.2527079478 11.5783457084 15.2446974331 # SOLV-2863-TIP3-H1-HT - 9020 2863 18 0.417 -10.6112066365 12.1891287000 16.5897266739 # SOLV-2863-TIP3-H2-HT - 9021 2864 60 -0.834 -11.0422649959 12.2322131803 18.4761574430 # SOLV-2864-TIP3-OH2-OT - 9022 2864 18 0.417 -11.8897698597 11.8269666758 18.7082579652 # SOLV-2864-TIP3-H1-HT - 9023 2864 18 0.417 -10.4758134202 11.8774171112 19.1851069067 # SOLV-2864-TIP3-H2-HT - 9024 2865 60 -0.834 -9.6783988738 4.1363781619 14.4957222719 # SOLV-2865-TIP3-OH2-OT - 9025 2865 18 0.417 -9.7018633442 4.1849684254 13.5212756218 # SOLV-2865-TIP3-H1-HT - 9026 2865 18 0.417 -8.7346050135 4.3433303414 14.6559605719 # SOLV-2865-TIP3-H2-HT - 9027 2866 60 -0.834 -14.0041162538 -1.7408135740 15.2983389301 # SOLV-2866-TIP3-OH2-OT - 9028 2866 18 0.417 -14.5222267128 -1.8520411732 16.1206264444 # SOLV-2866-TIP3-H1-HT - 9029 2866 18 0.417 -14.4728410831 -2.3931038499 14.7339384695 # SOLV-2866-TIP3-H2-HT - 9030 2867 60 -0.834 -18.2355437726 1.2219642514 20.6229096013 # SOLV-2867-TIP3-OH2-OT - 9031 2867 18 0.417 -19.1775258081 1.0386519083 20.4174300146 # SOLV-2867-TIP3-H1-HT - 9032 2867 18 0.417 -17.8405769411 0.9256715629 19.7729904577 # SOLV-2867-TIP3-H2-HT - 9033 2868 60 -0.834 -12.7371812342 1.5766752795 19.5064244883 # SOLV-2868-TIP3-OH2-OT - 9034 2868 18 0.417 -12.9638784167 2.4429575978 19.1045571582 # SOLV-2868-TIP3-H1-HT - 9035 2868 18 0.417 -12.0303994396 1.2530398765 18.9106236968 # SOLV-2868-TIP3-H2-HT - 9036 2869 60 -0.834 -11.8205715500 1.1157371098 22.0430211095 # SOLV-2869-TIP3-OH2-OT - 9037 2869 18 0.417 -12.2075703775 1.5582950635 21.2595153903 # SOLV-2869-TIP3-H1-HT - 9038 2869 18 0.417 -11.4368810898 0.3403573380 21.5847689356 # SOLV-2869-TIP3-H2-HT - 9039 2870 60 -0.834 -17.3275091535 -1.3686080250 13.9895622103 # SOLV-2870-TIP3-OH2-OT - 9040 2870 18 0.417 -17.6862503440 -1.5043162951 14.8900577507 # SOLV-2870-TIP3-H1-HT - 9041 2870 18 0.417 -17.8374441874 -0.5911311066 13.6962790174 # SOLV-2870-TIP3-H2-HT - 9042 2871 60 -0.834 -22.9820519161 -1.2248459683 20.8977485017 # SOLV-2871-TIP3-OH2-OT - 9043 2871 18 0.417 -22.7244909593 -1.3833599430 21.8338701883 # SOLV-2871-TIP3-H1-HT - 9044 2871 18 0.417 -22.8298933845 -2.1011065568 20.5121692383 # SOLV-2871-TIP3-H2-HT - 9045 2872 60 -0.834 -22.4965592534 -0.5040983324 17.2828665933 # SOLV-2872-TIP3-OH2-OT - 9046 2872 18 0.417 -21.9634510769 0.1146161295 16.7408006951 # SOLV-2872-TIP3-H1-HT - 9047 2872 18 0.417 -23.0360573912 -0.8974626263 16.5712028954 # SOLV-2872-TIP3-H2-HT - 9048 2873 60 -0.834 -15.4968269584 -1.3200639866 21.4795213561 # SOLV-2873-TIP3-OH2-OT - 9049 2873 18 0.417 -16.3102018620 -1.2876710793 22.0119266182 # SOLV-2873-TIP3-H1-HT - 9050 2873 18 0.417 -14.8995303812 -1.8270642590 22.0690506944 # SOLV-2873-TIP3-H2-HT - 9051 2874 60 -0.834 -20.6842071319 0.2503403784 20.0591182018 # SOLV-2874-TIP3-OH2-OT - 9052 2874 18 0.417 -21.5670250777 -0.0294078585 19.7725126913 # SOLV-2874-TIP3-H1-HT - 9053 2874 18 0.417 -20.2373872192 -0.6261973884 20.0490218144 # SOLV-2874-TIP3-H2-HT - 9054 2875 60 -0.834 -17.5069374182 0.3489079215 18.1649687098 # SOLV-2875-TIP3-OH2-OT - 9055 2875 18 0.417 -16.5340272024 0.3380092093 18.2936557068 # SOLV-2875-TIP3-H1-HT - 9056 2875 18 0.417 -17.6253096806 0.8829877895 17.3495361398 # SOLV-2875-TIP3-H2-HT - 9057 2876 60 -0.834 -18.1167536923 1.6648870485 15.8327573300 # SOLV-2876-TIP3-OH2-OT - 9058 2876 18 0.417 -18.6831611091 1.3090800093 15.1243957502 # SOLV-2876-TIP3-H1-HT - 9059 2876 18 0.417 -17.3403648958 1.9685284485 15.3189030268 # SOLV-2876-TIP3-H2-HT - 9060 2877 60 -0.834 -14.3957177391 1.2280268117 23.0834480361 # SOLV-2877-TIP3-OH2-OT - 9061 2877 18 0.417 -13.4866584439 1.1271865144 22.7381581857 # SOLV-2877-TIP3-H1-HT - 9062 2877 18 0.417 -14.4398247257 0.5209100486 23.7399702232 # SOLV-2877-TIP3-H2-HT - 9063 2878 60 -0.834 -19.6364750951 -2.2592878661 20.2326942143 # SOLV-2878-TIP3-OH2-OT - 9064 2878 18 0.417 -20.2140332492 -3.0438638335 20.3861004957 # SOLV-2878-TIP3-H1-HT - 9065 2878 18 0.417 -18.9562513066 -2.6517998992 19.6701260815 # SOLV-2878-TIP3-H2-HT - 9066 2879 60 -0.834 -15.1062027872 5.9456822465 17.5771570562 # SOLV-2879-TIP3-OH2-OT - 9067 2879 18 0.417 -15.8735276212 5.5632409804 17.1022912014 # SOLV-2879-TIP3-H1-HT - 9068 2879 18 0.417 -15.5264521687 6.2004093236 18.4325879598 # SOLV-2879-TIP3-H2-HT - 9069 2880 60 -0.834 -11.4272938884 -1.3018294966 16.0069472596 # SOLV-2880-TIP3-OH2-OT - 9070 2880 18 0.417 -12.3846860120 -1.3068423773 15.7708344264 # SOLV-2880-TIP3-H1-HT - 9071 2880 18 0.417 -11.3057421884 -0.4363424977 16.4484581398 # SOLV-2880-TIP3-H2-HT - 9072 2881 60 -0.834 -10.7400080809 0.9005831764 17.5731662060 # SOLV-2881-TIP3-OH2-OT - 9073 2881 18 0.417 -9.8245776569 0.7577801394 17.8836150774 # SOLV-2881-TIP3-H1-HT - 9074 2881 18 0.417 -10.7070422585 1.8175514286 17.2406703536 # SOLV-2881-TIP3-H2-HT - 9075 2882 60 -0.834 -20.4074056240 4.9125978620 22.9165050507 # SOLV-2882-TIP3-OH2-OT - 9076 2882 18 0.417 -19.5128898954 5.0329265264 22.5915781180 # SOLV-2882-TIP3-H1-HT - 9077 2882 18 0.417 -20.2444639337 5.0649933903 23.8676154734 # SOLV-2882-TIP3-H2-HT - 9078 2883 60 -0.834 -13.0122186732 7.5255455177 16.7448779117 # SOLV-2883-TIP3-OH2-OT - 9079 2883 18 0.417 -13.4131856064 8.4188428807 16.8827774642 # SOLV-2883-TIP3-H1-HT - 9080 2883 18 0.417 -13.7533534754 6.9428604273 17.0122475381 # SOLV-2883-TIP3-H2-HT - 9081 2884 60 -0.834 -6.0305791100 1.3125885730 17.2683432292 # SOLV-2884-TIP3-OH2-OT - 9082 2884 18 0.417 -6.4821243273 1.1192030661 16.4113772278 # SOLV-2884-TIP3-H1-HT - 9083 2884 18 0.417 -5.8036025630 2.2523880891 17.0783425638 # SOLV-2884-TIP3-H2-HT - 9084 2885 60 -0.834 -7.3918256142 9.8618140523 17.6976837391 # SOLV-2885-TIP3-OH2-OT - 9085 2885 18 0.417 -7.8635804988 9.0758688305 17.9996716793 # SOLV-2885-TIP3-H1-HT - 9086 2885 18 0.417 -7.0286332947 9.5787638276 16.8361327540 # SOLV-2885-TIP3-H2-HT - 9087 2886 60 -0.834 -17.9318586976 9.3134114772 19.7931383403 # SOLV-2886-TIP3-OH2-OT - 9088 2886 18 0.417 -17.4101275997 10.0558922480 20.0866599617 # SOLV-2886-TIP3-H1-HT - 9089 2886 18 0.417 -18.6032405222 9.2863543809 20.5126925394 # SOLV-2886-TIP3-H2-HT - 9090 2887 60 -0.834 -21.8941641163 3.7612100410 15.3720546093 # SOLV-2887-TIP3-OH2-OT - 9091 2887 18 0.417 -21.1695881934 4.2647161275 15.8050197184 # SOLV-2887-TIP3-H1-HT - 9092 2887 18 0.417 -22.6442318038 4.2118051442 15.7802576503 # SOLV-2887-TIP3-H2-HT - 9093 2888 60 -0.834 -16.5226220390 6.5898581504 19.8602522236 # SOLV-2888-TIP3-OH2-OT - 9094 2888 18 0.417 -16.7854856975 7.5063363796 20.1002363316 # SOLV-2888-TIP3-H1-HT - 9095 2888 18 0.417 -16.9518550187 6.0564002360 20.5355111854 # SOLV-2888-TIP3-H2-HT - 9096 2889 60 -0.834 -17.4817101550 11.9532044253 19.5894926903 # SOLV-2889-TIP3-OH2-OT - 9097 2889 18 0.417 -18.4395545002 11.9281741813 19.8202474191 # SOLV-2889-TIP3-H1-HT - 9098 2889 18 0.417 -17.1511918381 12.6810778952 20.1532889972 # SOLV-2889-TIP3-H2-HT - 9099 2890 60 -0.834 -9.7162460435 7.9265678467 15.6456018093 # SOLV-2890-TIP3-OH2-OT - 9100 2890 18 0.417 -9.4301212824 7.4680482238 16.4695208421 # SOLV-2890-TIP3-H1-HT - 9101 2890 18 0.417 -10.6630966186 7.7215206719 15.6488918016 # SOLV-2890-TIP3-H2-HT - 9102 2891 60 -0.834 -5.4412478008 12.1004820980 15.6765978842 # SOLV-2891-TIP3-OH2-OT - 9103 2891 18 0.417 -4.8586955737 12.8265321383 15.4023044869 # SOLV-2891-TIP3-H1-HT - 9104 2891 18 0.417 -6.2207896436 12.6147417854 15.9742874068 # SOLV-2891-TIP3-H2-HT - 9105 2892 60 -0.834 -8.8571339644 6.5429725146 17.8439480508 # SOLV-2892-TIP3-OH2-OT - 9106 2892 18 0.417 -9.1866506721 5.7171155626 18.2513183952 # SOLV-2892-TIP3-H1-HT - 9107 2892 18 0.417 -7.8900906988 6.3728347528 17.8724856525 # SOLV-2892-TIP3-H2-HT - 9108 2893 60 -0.834 -15.9020631963 8.9512145706 14.0032655207 # SOLV-2893-TIP3-OH2-OT - 9109 2893 18 0.417 -15.8632873297 8.0782787796 13.5651361110 # SOLV-2893-TIP3-H1-HT - 9110 2893 18 0.417 -16.3268851147 8.7111959148 14.8550945401 # SOLV-2893-TIP3-H2-HT - 9111 2894 60 -0.834 -17.1092663293 8.4847157810 16.4069482393 # SOLV-2894-TIP3-OH2-OT - 9112 2894 18 0.417 -16.6823090305 7.9843254621 17.1101862621 # SOLV-2894-TIP3-H1-HT - 9113 2894 18 0.417 -17.0351796964 9.4006106262 16.7619758547 # SOLV-2894-TIP3-H2-HT - 9114 2895 60 -0.834 -20.5449140488 5.5430339588 16.9263852521 # SOLV-2895-TIP3-OH2-OT - 9115 2895 18 0.417 -21.2640817613 6.0696349354 17.3599334040 # SOLV-2895-TIP3-H1-HT - 9116 2895 18 0.417 -20.0933770370 6.2873008516 16.4811087493 # SOLV-2895-TIP3-H2-HT - 9117 2896 60 -0.834 -11.7410406597 -2.4732418519 18.5648588589 # SOLV-2896-TIP3-OH2-OT - 9118 2896 18 0.417 -11.6374015975 -2.0862010414 17.6720327506 # SOLV-2896-TIP3-H1-HT - 9119 2896 18 0.417 -11.3484556086 -1.7728151397 19.1313384987 # SOLV-2896-TIP3-H2-HT - 9120 2897 60 -0.834 -14.1060186503 10.0028894686 16.9943773503 # SOLV-2897-TIP3-OH2-OT - 9121 2897 18 0.417 -14.9988146658 10.3234869603 17.2374251520 # SOLV-2897-TIP3-H1-HT - 9122 2897 18 0.417 -13.7409683707 10.8134474803 16.6100381144 # SOLV-2897-TIP3-H2-HT - 9123 2898 60 -0.834 -14.9473573879 -0.0351591827 19.1561393811 # SOLV-2898-TIP3-OH2-OT - 9124 2898 18 0.417 -14.1629975424 0.5203106707 19.3520644426 # SOLV-2898-TIP3-H1-HT - 9125 2898 18 0.417 -15.1219459013 -0.4235343598 20.0477703200 # SOLV-2898-TIP3-H2-HT - 9126 2899 60 -0.834 -14.0526925136 -3.4561830851 19.7134896220 # SOLV-2899-TIP3-OH2-OT - 9127 2899 18 0.417 -14.0231741192 -2.9968526093 20.5725623519 # SOLV-2899-TIP3-H1-HT - 9128 2899 18 0.417 -13.2062294353 -3.1470130373 19.3158959372 # SOLV-2899-TIP3-H2-HT - 9129 2900 60 -0.834 -16.6026749877 11.0481195418 17.2176634839 # SOLV-2900-TIP3-OH2-OT - 9130 2900 18 0.417 -16.7153843393 11.8786431351 16.7218208908 # SOLV-2900-TIP3-H1-HT - 9131 2900 18 0.417 -16.9454712419 11.3076470642 18.1028279029 # SOLV-2900-TIP3-H2-HT - 9132 2901 60 -0.834 -18.0563661951 -1.9141396786 16.6146047629 # SOLV-2901-TIP3-OH2-OT - 9133 2901 18 0.417 -18.1243102038 -1.1532319914 17.2227923723 # SOLV-2901-TIP3-H1-HT - 9134 2901 18 0.417 -17.1728556949 -2.2493056532 16.8805352759 # SOLV-2901-TIP3-H2-HT - 9135 2902 60 -0.834 -9.4590551496 2.1323214194 23.1216594891 # SOLV-2902-TIP3-OH2-OT - 9136 2902 18 0.417 -10.3533160145 1.8154579290 22.8711875283 # SOLV-2902-TIP3-H1-HT - 9137 2902 18 0.417 -9.2425258730 1.5618373047 23.8743493193 # SOLV-2902-TIP3-H2-HT - 9138 2903 60 -0.834 -19.8364431195 7.9271767584 15.6183028973 # SOLV-2903-TIP3-OH2-OT - 9139 2903 18 0.417 -19.1201628144 8.3992158761 16.0819653451 # SOLV-2903-TIP3-H1-HT - 9140 2903 18 0.417 -19.3138394724 7.4630488886 14.9347496788 # SOLV-2903-TIP3-H2-HT - 9141 2904 60 -0.834 -21.6485107135 1.0318394150 15.2506311522 # SOLV-2904-TIP3-OH2-OT - 9142 2904 18 0.417 -21.7188588583 2.0040080868 15.3060543954 # SOLV-2904-TIP3-H1-HT - 9143 2904 18 0.417 -22.1033592870 0.8158387937 14.4311827376 # SOLV-2904-TIP3-H2-HT - 9144 2905 60 -0.834 -20.7380477660 -4.1013682094 23.5232026058 # SOLV-2905-TIP3-OH2-OT - 9145 2905 18 0.417 -20.7388689935 -4.4638923573 22.6201993252 # SOLV-2905-TIP3-H1-HT - 9146 2905 18 0.417 -20.8204094403 -4.9257987415 24.0643139450 # SOLV-2905-TIP3-H2-HT - 9147 2906 60 -0.834 -21.8118355742 9.2611208603 19.4872780655 # SOLV-2906-TIP3-OH2-OT - 9148 2906 18 0.417 -22.0139144504 9.5994790434 20.3866921563 # SOLV-2906-TIP3-H1-HT - 9149 2906 18 0.417 -21.6907499468 10.0756331049 18.9722233504 # SOLV-2906-TIP3-H2-HT - 9150 2907 60 -0.834 -13.8001447773 10.7217716398 13.8981991796 # SOLV-2907-TIP3-OH2-OT - 9151 2907 18 0.417 -14.4687796265 10.0113385266 14.0304356846 # SOLV-2907-TIP3-H1-HT - 9152 2907 18 0.417 -13.0323416010 10.2132310471 13.5618281281 # SOLV-2907-TIP3-H2-HT - 9153 2908 60 -0.834 -9.4377765069 10.3342368393 14.2864976824 # SOLV-2908-TIP3-OH2-OT - 9154 2908 18 0.417 -9.3142130482 9.5015606751 14.7857172750 # SOLV-2908-TIP3-H1-HT - 9155 2908 18 0.417 -8.6748048204 10.3350177049 13.6731485505 # SOLV-2908-TIP3-H2-HT - 9156 2909 60 -0.834 -18.3533305396 6.1328582781 14.1864578089 # SOLV-2909-TIP3-OH2-OT - 9157 2909 18 0.417 -18.0069232375 5.6809727619 14.9835141685 # SOLV-2909-TIP3-H1-HT - 9158 2909 18 0.417 -17.5139493911 6.2771509447 13.6983309642 # SOLV-2909-TIP3-H2-HT - 9159 2910 60 -0.834 -12.5903011517 7.4838154561 14.0344967214 # SOLV-2910-TIP3-OH2-OT - 9160 2910 18 0.417 -12.8513186018 7.4592038522 14.9774159894 # SOLV-2910-TIP3-H1-HT - 9161 2910 18 0.417 -12.7462649805 6.5552193389 13.7613756072 # SOLV-2910-TIP3-H2-HT - 9162 2911 60 -0.834 -17.1759862817 4.6369553868 16.2705313298 # SOLV-2911-TIP3-OH2-OT - 9163 2911 18 0.417 -17.6904854876 4.0430879707 16.8276152259 # SOLV-2911-TIP3-H1-HT - 9164 2911 18 0.417 -16.6742761846 3.9907604846 15.7262233626 # SOLV-2911-TIP3-H2-HT - 9165 2912 60 -0.834 -15.9003118259 2.8249656232 14.6871435981 # SOLV-2912-TIP3-OH2-OT - 9166 2912 18 0.417 -15.9074520980 3.2092323087 13.7823529393 # SOLV-2912-TIP3-H1-HT - 9167 2912 18 0.417 -14.9350039861 2.7521405407 14.8556758221 # SOLV-2912-TIP3-H2-HT - 9168 2913 60 -0.834 -7.0210747032 4.8666487461 14.3429352588 # SOLV-2913-TIP3-OH2-OT - 9169 2913 18 0.417 -6.9856962687 4.6725589888 13.3852666810 # SOLV-2913-TIP3-H1-HT - 9170 2913 18 0.417 -7.0967822387 5.8493380129 14.2980869039 # SOLV-2913-TIP3-H2-HT - 9171 2914 60 -0.834 -15.9877805120 13.6580494473 16.0393498002 # SOLV-2914-TIP3-OH2-OT - 9172 2914 18 0.417 -15.1320756816 13.1869947972 15.9464028786 # SOLV-2914-TIP3-H1-HT - 9173 2914 18 0.417 -15.9765285010 14.1838390892 15.2100543516 # SOLV-2914-TIP3-H2-HT - 9174 2915 60 -0.834 -22.3502424936 8.4141418431 14.5085221312 # SOLV-2915-TIP3-OH2-OT - 9175 2915 18 0.417 -21.5971938959 8.2772936771 15.1269814489 # SOLV-2915-TIP3-H1-HT - 9176 2915 18 0.417 -22.5963225687 7.4960476302 14.2883717444 # SOLV-2915-TIP3-H2-HT - 9177 2916 60 -0.834 -6.1696276309 5.8765651230 18.0921200843 # SOLV-2916-TIP3-OH2-OT - 9178 2916 18 0.417 -5.3603091753 6.4264602030 18.1601243599 # SOLV-2916-TIP3-H1-HT - 9179 2916 18 0.417 -6.0168444132 5.2185677712 18.8084262766 # SOLV-2916-TIP3-H2-HT - 9180 2917 60 -0.834 -5.7689415565 3.8875650440 19.9232596987 # SOLV-2917-TIP3-OH2-OT - 9181 2917 18 0.417 -6.5670435082 3.4437860625 20.2725412238 # SOLV-2917-TIP3-H1-HT - 9182 2917 18 0.417 -5.2148619412 3.9894423741 20.7321171504 # SOLV-2917-TIP3-H2-HT - 9183 2918 60 -0.834 -5.5003866484 3.8566921035 16.3648766690 # SOLV-2918-TIP3-OH2-OT - 9184 2918 18 0.417 -6.0498967358 4.1275248480 15.5945846707 # SOLV-2918-TIP3-H1-HT - 9185 2918 18 0.417 -5.7388502165 4.5714905550 16.9902012825 # SOLV-2918-TIP3-H2-HT - 9186 2919 60 -0.834 -7.1652521258 1.0352231700 14.8359039810 # SOLV-2919-TIP3-OH2-OT - 9187 2919 18 0.417 -7.2525450492 1.5310291933 14.0140383206 # SOLV-2919-TIP3-H1-HT - 9188 2919 18 0.417 -7.4095430772 0.1352817312 14.5263574445 # SOLV-2919-TIP3-H2-HT - 9189 2920 60 -0.834 -8.1536004753 2.5526482896 20.6720661862 # SOLV-2920-TIP3-OH2-OT - 9190 2920 18 0.417 -8.1704772072 1.6479098216 20.3094454399 # SOLV-2920-TIP3-H1-HT - 9191 2920 18 0.417 -8.5693720770 2.4288782096 21.5518896205 # SOLV-2920-TIP3-H2-HT - 9192 2921 60 -0.834 -7.8751870110 -1.4105981876 13.9178504171 # SOLV-2921-TIP3-OH2-OT - 9193 2921 18 0.417 -7.4240890500 -2.0093519811 14.5472086082 # SOLV-2921-TIP3-H1-HT - 9194 2921 18 0.417 -8.7141569897 -1.8698164809 13.7332698801 # SOLV-2921-TIP3-H2-HT - 9195 2922 60 -0.834 -8.2020275147 0.2350023544 18.8649696322 # SOLV-2922-TIP3-OH2-OT - 9196 2922 18 0.417 -7.9245859398 -0.7113159876 18.9139765827 # SOLV-2922-TIP3-H1-HT - 9197 2922 18 0.417 -7.4328949866 0.6128312419 18.3922457178 # SOLV-2922-TIP3-H2-HT - 9198 2923 60 -0.834 -7.6554160384 -2.4827713440 18.9743502485 # SOLV-2923-TIP3-OH2-OT - 9199 2923 18 0.417 -7.4694940131 -2.9187711792 19.8343852300 # SOLV-2923-TIP3-H1-HT - 9200 2923 18 0.417 -8.3226399241 -3.0978230597 18.6061603762 # SOLV-2923-TIP3-H2-HT - 9201 2924 60 -0.834 -22.1078090782 -1.7413989978 23.4824338696 # SOLV-2924-TIP3-OH2-OT - 9202 2924 18 0.417 -21.6059758465 -2.5910548886 23.4553634322 # SOLV-2924-TIP3-H1-HT - 9203 2924 18 0.417 -21.7646513017 -1.3970156136 24.3213790705 # SOLV-2924-TIP3-H2-HT - 9204 2925 60 -0.834 -6.1286843943 -2.7670458967 15.6174443033 # SOLV-2925-TIP3-OH2-OT - 9205 2925 18 0.417 -5.6371882006 -3.3260437028 14.9804011416 # SOLV-2925-TIP3-H1-HT - 9206 2925 18 0.417 -5.4378706601 -2.1388594984 15.9167286753 # SOLV-2925-TIP3-H2-HT - 9207 2926 60 -0.834 -23.1887639844 -2.8194952819 18.4212448519 # SOLV-2926-TIP3-OH2-OT - 9208 2926 18 0.417 -24.1005925519 -2.7217689076 18.0965676168 # SOLV-2926-TIP3-H1-HT - 9209 2926 18 0.417 -22.8262115902 -1.9288185827 18.1990030833 # SOLV-2926-TIP3-H2-HT - 9210 2927 60 -0.834 -8.8364888898 12.4385779449 20.6507687114 # SOLV-2927-TIP3-OH2-OT - 9211 2927 18 0.417 -7.9918432522 12.4106720085 20.1588907985 # SOLV-2927-TIP3-H1-HT - 9212 2927 18 0.417 -8.5366720279 12.7538632281 21.5327686189 # SOLV-2927-TIP3-H2-HT - 9213 2928 60 -0.834 -19.0528531606 10.3619895408 22.8978415521 # SOLV-2928-TIP3-OH2-OT - 9214 2928 18 0.417 -20.0121909392 10.2839125134 22.7821265524 # SOLV-2928-TIP3-H1-HT - 9215 2928 18 0.417 -19.0274489282 10.6383719374 23.8389334560 # SOLV-2928-TIP3-H2-HT - 9216 2929 60 -0.834 -13.7491497202 -2.9471666560 22.7070050904 # SOLV-2929-TIP3-OH2-OT - 9217 2929 18 0.417 -14.2867822990 -3.7078591053 23.0135835120 # SOLV-2929-TIP3-H1-HT - 9218 2929 18 0.417 -12.8415459660 -3.2589557038 22.8526510894 # SOLV-2929-TIP3-H2-HT - 9219 2930 60 -0.834 -8.1768171702 -5.0810540606 23.0215974782 # SOLV-2930-TIP3-OH2-OT - 9220 2930 18 0.417 -7.6683530061 -4.4456128994 22.4750412396 # SOLV-2930-TIP3-H1-HT - 9221 2930 18 0.417 -9.0610274501 -4.6858523783 23.0510633414 # SOLV-2930-TIP3-H2-HT - 9222 2931 60 -0.834 -6.6662582873 -3.7100505812 21.2125753065 # SOLV-2931-TIP3-OH2-OT - 9223 2931 18 0.417 -5.9576636695 -4.3388202412 20.9602666135 # SOLV-2931-TIP3-H1-HT - 9224 2931 18 0.417 -6.1256341717 -2.9082443275 21.4021124185 # SOLV-2931-TIP3-H2-HT - 9225 2932 60 -0.834 -21.0922781768 -4.5422909747 20.6592864865 # SOLV-2932-TIP3-OH2-OT - 9226 2932 18 0.417 -21.9740988688 -4.8703665792 20.4427608512 # SOLV-2932-TIP3-H1-HT - 9227 2932 18 0.417 -20.5853915198 -5.3843867653 20.6332229761 # SOLV-2932-TIP3-H2-HT - 9228 2933 60 -0.834 -22.2045817333 -4.6564867949 16.5525345501 # SOLV-2933-TIP3-OH2-OT - 9229 2933 18 0.417 -21.6759341020 -4.2305718535 15.8567785833 # SOLV-2933-TIP3-H1-HT - 9230 2933 18 0.417 -22.3860654256 -3.9091931789 17.1491866976 # SOLV-2933-TIP3-H2-HT - 9231 2934 60 -0.834 -16.4615036083 -4.7000068377 20.4970636949 # SOLV-2934-TIP3-OH2-OT - 9232 2934 18 0.417 -15.6974164537 -4.1732662552 20.2019664752 # SOLV-2934-TIP3-H1-HT - 9233 2934 18 0.417 -16.2793905536 -4.7792759263 21.4518218203 # SOLV-2934-TIP3-H2-HT - 9234 2935 60 -0.834 -10.7722372401 -4.0879219931 22.3279345834 # SOLV-2935-TIP3-OH2-OT - 9235 2935 18 0.417 -10.6298509477 -4.2843845104 21.3932178524 # SOLV-2935-TIP3-H1-HT - 9236 2935 18 0.417 -11.2687978545 -4.8963783617 22.6028829578 # SOLV-2935-TIP3-H2-HT - 9237 2936 60 -0.834 -9.6257154957 -4.2162188682 18.0721233423 # SOLV-2936-TIP3-OH2-OT - 9238 2936 18 0.417 -10.4310772039 -3.6883986433 18.2383366340 # SOLV-2936-TIP3-H1-HT - 9239 2936 18 0.417 -9.9817600916 -5.1228199915 18.2047240985 # SOLV-2936-TIP3-H2-HT - 9240 2937 60 -0.834 -21.8355463017 11.4877218188 17.4661669114 # SOLV-2937-TIP3-OH2-OT - 9241 2937 18 0.417 -22.6843977423 11.0748473575 17.1846378738 # SOLV-2937-TIP3-H1-HT - 9242 2937 18 0.417 -22.0921362876 12.4214037270 17.5168170232 # SOLV-2937-TIP3-H2-HT - 9243 2938 60 -0.834 -20.2151689446 -2.8707997834 15.0812307697 # SOLV-2938-TIP3-OH2-OT - 9244 2938 18 0.417 -19.6870910218 -3.4550341407 14.4986858567 # SOLV-2938-TIP3-H1-HT - 9245 2938 18 0.417 -19.5413202758 -2.5975251513 15.7375371791 # SOLV-2938-TIP3-H2-HT - 9246 2939 60 -0.834 -15.4603511196 -2.2052012062 17.5904574932 # SOLV-2939-TIP3-OH2-OT - 9247 2939 18 0.417 -15.1418055997 -2.8798463426 18.2184108992 # SOLV-2939-TIP3-H1-HT - 9248 2939 18 0.417 -15.2831606175 -1.3960672600 18.1167540670 # SOLV-2939-TIP3-H2-HT - 9249 2940 60 -0.834 -13.4721319988 12.5503040767 15.8361786294 # SOLV-2940-TIP3-OH2-OT - 9250 2940 18 0.417 -12.5025451525 12.6667982650 15.7242366973 # SOLV-2940-TIP3-H1-HT - 9251 2940 18 0.417 -13.6463198530 11.9784241174 15.0497231331 # SOLV-2940-TIP3-H2-HT - 9252 2941 60 -0.834 -6.7053177528 12.2436984757 18.8573016520 # SOLV-2941-TIP3-OH2-OT - 9253 2941 18 0.417 -6.9269280822 11.3654857093 18.4674085510 # SOLV-2941-TIP3-H1-HT - 9254 2941 18 0.417 -6.8890982151 12.8276972039 18.0924425753 # SOLV-2941-TIP3-H2-HT - 9255 2942 60 -0.834 -20.4237901919 12.2261168414 14.5051192280 # SOLV-2942-TIP3-OH2-OT - 9256 2942 18 0.417 -20.8423618082 12.0463964241 15.3645948842 # SOLV-2942-TIP3-H1-HT - 9257 2942 18 0.417 -19.6794778482 11.5866962913 14.4940658049 # SOLV-2942-TIP3-H2-HT - 9258 2943 60 -0.834 7.0349923464 4.9818426384 20.6148674291 # SOLV-2943-TIP3-OH2-OT - 9259 2943 18 0.417 6.8450230281 5.9231696790 20.3973080437 # SOLV-2943-TIP3-H1-HT - 9260 2943 18 0.417 6.3452210517 4.5535901530 20.0767958542 # SOLV-2943-TIP3-H2-HT - 9261 2944 60 -0.834 9.3919164509 7.0459465934 22.8098543573 # SOLV-2944-TIP3-OH2-OT - 9262 2944 18 0.417 8.5965453743 6.5010519044 22.8516527229 # SOLV-2944-TIP3-H1-HT - 9263 2944 18 0.417 9.3720904379 7.4624537206 23.6911724957 # SOLV-2944-TIP3-H2-HT - 9264 2945 60 -0.834 -4.1826285085 1.4723137981 19.3447904320 # SOLV-2945-TIP3-OH2-OT - 9265 2945 18 0.417 -4.5100749246 2.3292645333 19.6638969421 # SOLV-2945-TIP3-H1-HT - 9266 2945 18 0.417 -4.8279327962 1.2952490527 18.6370539188 # SOLV-2945-TIP3-H2-HT - 9267 2946 60 -0.834 -4.0809659089 3.8630317240 22.0427905057 # SOLV-2946-TIP3-OH2-OT - 9268 2946 18 0.417 -3.6665384212 3.0002582727 22.2514741694 # SOLV-2946-TIP3-H1-HT - 9269 2946 18 0.417 -3.3266116758 4.4547383098 22.2824493623 # SOLV-2946-TIP3-H2-HT - 9270 2947 60 -0.834 6.7163476671 12.4889450615 22.6775312360 # SOLV-2947-TIP3-OH2-OT - 9271 2947 18 0.417 7.1555123680 11.7895762900 22.1584748798 # SOLV-2947-TIP3-H1-HT - 9272 2947 18 0.417 6.2342910697 11.9498790297 23.3354530642 # SOLV-2947-TIP3-H2-HT - 9273 2948 60 -0.834 0.7225318745 -1.0330802960 22.2684650547 # SOLV-2948-TIP3-OH2-OT - 9274 2948 18 0.417 0.6745309142 -0.1604378116 21.8287860762 # SOLV-2948-TIP3-H1-HT - 9275 2948 18 0.417 0.1121762081 -1.5425710080 21.6994373192 # SOLV-2948-TIP3-H2-HT - 9276 2949 60 -0.834 8.3651346017 -0.6591695082 20.2708342488 # SOLV-2949-TIP3-OH2-OT - 9277 2949 18 0.417 8.8716276777 -1.0953202737 20.9993299472 # SOLV-2949-TIP3-H1-HT - 9278 2949 18 0.417 9.0927628655 -0.2561251174 19.7644844503 # SOLV-2949-TIP3-H2-HT - 9279 2950 60 -0.834 -2.8443217951 1.4610487772 22.6795328012 # SOLV-2950-TIP3-OH2-OT - 9280 2950 18 0.417 -2.1517187992 1.0070429772 23.1724004205 # SOLV-2950-TIP3-H1-HT - 9281 2950 18 0.417 -2.7115339426 1.0534612597 21.7994646858 # SOLV-2950-TIP3-H2-HT - 9282 2951 60 -0.834 2.2645319749 2.6573666862 22.3199125227 # SOLV-2951-TIP3-OH2-OT - 9283 2951 18 0.417 3.0700315308 2.1054622805 22.4330118476 # SOLV-2951-TIP3-H1-HT - 9284 2951 18 0.417 1.7350268830 2.0961077130 21.7132379267 # SOLV-2951-TIP3-H2-HT - 9285 2952 60 -0.834 6.5231315178 7.4310548361 19.6213657855 # SOLV-2952-TIP3-OH2-OT - 9286 2952 18 0.417 6.4259389652 7.5637553669 18.6621640507 # SOLV-2952-TIP3-H1-HT - 9287 2952 18 0.417 6.0657119696 8.2351471295 19.9605868594 # SOLV-2952-TIP3-H2-HT - 9288 2953 60 -0.834 9.5902167065 -1.8313671911 22.3336412425 # SOLV-2953-TIP3-OH2-OT - 9289 2953 18 0.417 9.0377321134 -2.6259724021 22.4912872452 # SOLV-2953-TIP3-H1-HT - 9290 2953 18 0.417 10.0541766874 -1.7366446148 23.1896054725 # SOLV-2953-TIP3-H2-HT - 9291 2954 60 -0.834 -3.8126535776 7.3930214402 17.9765678289 # SOLV-2954-TIP3-OH2-OT - 9292 2954 18 0.417 -3.8971681977 7.8049964511 17.0965388237 # SOLV-2954-TIP3-H1-HT - 9293 2954 18 0.417 -3.4807413466 8.1461397842 18.5123989949 # SOLV-2954-TIP3-H2-HT - 9294 2955 60 -0.834 3.1406251256 -4.8085490366 23.2910122267 # SOLV-2955-TIP3-OH2-OT - 9295 2955 18 0.417 3.2474097116 -5.6119148223 23.8225689206 # SOLV-2955-TIP3-H1-HT - 9296 2955 18 0.417 2.5816117162 -4.2696567000 23.8703398628 # SOLV-2955-TIP3-H2-HT - 9297 2956 60 -0.834 8.0736086161 10.7217183929 20.9332473650 # SOLV-2956-TIP3-OH2-OT - 9298 2956 18 0.417 8.5603844887 9.8781278979 20.7867734817 # SOLV-2956-TIP3-H1-HT - 9299 2956 18 0.417 8.8432403440 11.3392471169 20.9776907143 # SOLV-2956-TIP3-H2-HT - 9300 2957 60 -0.834 9.4162159591 8.3966907219 20.3419244325 # SOLV-2957-TIP3-OH2-OT - 9301 2957 18 0.417 8.9356426904 7.7423559780 19.8178601046 # SOLV-2957-TIP3-H1-HT - 9302 2957 18 0.417 9.5410898728 7.9237293821 21.1901443626 # SOLV-2957-TIP3-H2-HT - 9303 2958 60 -0.834 5.5699150070 4.0623745990 18.4420965097 # SOLV-2958-TIP3-OH2-OT - 9304 2958 18 0.417 4.8976117576 4.7149134042 18.1539167285 # SOLV-2958-TIP3-H1-HT - 9305 2958 18 0.417 6.2199655892 4.1195789006 17.7187606061 # SOLV-2958-TIP3-H2-HT - 9306 2959 60 -0.834 5.6751188470 2.7208570599 15.0496391678 # SOLV-2959-TIP3-OH2-OT - 9307 2959 18 0.417 6.2890018442 2.9443599258 15.7749638075 # SOLV-2959-TIP3-H1-HT - 9308 2959 18 0.417 6.2156181321 2.0768887850 14.5532585877 # SOLV-2959-TIP3-H2-HT - 9309 2960 60 -0.834 9.1351407764 4.2346873339 19.0728899272 # SOLV-2960-TIP3-OH2-OT - 9310 2960 18 0.417 8.4450809083 4.5046638017 19.7241512443 # SOLV-2960-TIP3-H1-HT - 9311 2960 18 0.417 9.7223806794 3.7010239182 19.6461753705 # SOLV-2960-TIP3-H2-HT - 9312 2961 60 -0.834 0.6898385826 4.7517604456 21.3340067895 # SOLV-2961-TIP3-OH2-OT - 9313 2961 18 0.417 0.4369604998 4.4327866963 20.4411885018 # SOLV-2961-TIP3-H1-HT - 9314 2961 18 0.417 1.3015990052 4.0453084454 21.6329990307 # SOLV-2961-TIP3-H2-HT - 9315 2962 60 -0.834 1.1970236175 8.4222584018 23.3209234995 # SOLV-2962-TIP3-OH2-OT - 9316 2962 18 0.417 1.2195398235 8.4347655209 22.3434547299 # SOLV-2962-TIP3-H1-HT - 9317 2962 18 0.417 1.0318778390 7.4675625212 23.5093066902 # SOLV-2962-TIP3-H2-HT - 9318 2963 60 -0.834 7.7615024451 3.5143127590 16.7932085292 # SOLV-2963-TIP3-OH2-OT - 9319 2963 18 0.417 8.3083232323 3.8629721851 17.5329644444 # SOLV-2963-TIP3-H1-HT - 9320 2963 18 0.417 8.2912351290 3.8255732973 16.0174717254 # SOLV-2963-TIP3-H2-HT - 9321 2964 60 -0.834 5.5818335936 9.8878546739 20.3043323870 # SOLV-2964-TIP3-OH2-OT - 9322 2964 18 0.417 6.4690866309 10.1821780404 20.6016678839 # SOLV-2964-TIP3-H1-HT - 9323 2964 18 0.417 5.2364979650 10.6979650888 19.9090457955 # SOLV-2964-TIP3-H2-HT - 9324 2965 60 -0.834 11.5237623403 -4.9936951900 16.7092467388 # SOLV-2965-TIP3-OH2-OT - 9325 2965 18 0.417 10.6504062447 -4.7062385234 17.0491313311 # SOLV-2965-TIP3-H1-HT - 9326 2965 18 0.417 11.8866392855 -4.1401088046 16.3909410659 # SOLV-2965-TIP3-H2-HT - 9327 2966 60 -0.834 -0.2028688977 4.0751472136 18.6962428619 # SOLV-2966-TIP3-OH2-OT - 9328 2966 18 0.417 -0.7705088769 4.6927364864 18.1900323819 # SOLV-2966-TIP3-H1-HT - 9329 2966 18 0.417 -0.7367754623 3.2733412223 18.6888926260 # SOLV-2966-TIP3-H2-HT - 9330 2967 60 -0.834 12.7429597059 9.4722873985 15.2333432899 # SOLV-2967-TIP3-OH2-OT - 9331 2967 18 0.417 12.9515098573 10.4296874191 15.2900809046 # SOLV-2967-TIP3-H1-HT - 9332 2967 18 0.417 13.6388835479 9.0842414535 15.1601711250 # SOLV-2967-TIP3-H2-HT - 9333 2968 60 -0.834 5.3491054537 12.7900486183 18.8036549243 # SOLV-2968-TIP3-OH2-OT - 9334 2968 18 0.417 5.0576712253 12.8728103589 17.8794056426 # SOLV-2968-TIP3-H1-HT - 9335 2968 18 0.417 5.0356462944 13.6283633198 19.1927880246 # SOLV-2968-TIP3-H2-HT - 9336 2969 60 -0.834 -1.2891055815 11.7725050676 20.7754029504 # SOLV-2969-TIP3-OH2-OT - 9337 2969 18 0.417 -1.1085506978 11.4265413924 21.6766617278 # SOLV-2969-TIP3-H1-HT - 9338 2969 18 0.417 -1.8454178347 11.0702456234 20.3994718129 # SOLV-2969-TIP3-H2-HT - 9339 2970 60 -0.834 8.0914402357 12.3396694378 15.6099274749 # SOLV-2970-TIP3-OH2-OT - 9340 2970 18 0.417 8.5932736001 11.5844117912 15.2312185270 # SOLV-2970-TIP3-H1-HT - 9341 2970 18 0.417 8.2160697164 12.1938881604 16.5719205008 # SOLV-2970-TIP3-H2-HT - 9342 2971 60 -0.834 7.9875287469 12.2079960536 18.3936979688 # SOLV-2971-TIP3-OH2-OT - 9343 2971 18 0.417 7.0341366628 12.3350883718 18.5961284492 # SOLV-2971-TIP3-H1-HT - 9344 2971 18 0.417 8.2589248663 11.6712858152 19.1585153691 # SOLV-2971-TIP3-H2-HT - 9345 2972 60 -0.834 9.3336010368 4.0742129163 14.6711634981 # SOLV-2972-TIP3-OH2-OT - 9346 2972 18 0.417 9.1320731309 4.2532093553 13.7328716296 # SOLV-2972-TIP3-H1-HT - 9347 2972 18 0.417 10.2757901409 4.3301038254 14.7114914032 # SOLV-2972-TIP3-H2-HT - 9348 2973 60 -0.834 4.8446237048 -1.8967200283 15.3344981595 # SOLV-2973-TIP3-OH2-OT - 9349 2973 18 0.417 4.2693563051 -1.9462574590 16.1241598963 # SOLV-2973-TIP3-H1-HT - 9350 2973 18 0.417 4.3986581156 -2.5423597276 14.7570892668 # SOLV-2973-TIP3-H2-HT - 9351 2974 60 -0.834 0.6149282800 1.2052622037 20.6757748754 # SOLV-2974-TIP3-OH2-OT - 9352 2974 18 0.417 -0.3516041461 1.0584020175 20.5743269500 # SOLV-2974-TIP3-H1-HT - 9353 2974 18 0.417 0.9125774181 0.9142370578 19.7842420179 # SOLV-2974-TIP3-H2-HT - 9354 2975 60 -0.834 6.1131955800 1.6008907866 19.5085857804 # SOLV-2975-TIP3-OH2-OT - 9355 2975 18 0.417 5.8862052278 2.4728753442 19.1150062215 # SOLV-2975-TIP3-H1-HT - 9356 2975 18 0.417 6.8042704567 1.2747369299 18.8994555690 # SOLV-2975-TIP3-H2-HT - 9357 2976 60 -0.834 7.0301679404 1.1334143099 22.0309864329 # SOLV-2976-TIP3-OH2-OT - 9358 2976 18 0.417 6.6471911180 1.5757093087 21.2426044661 # SOLV-2976-TIP3-H1-HT - 9359 2976 18 0.417 7.4044885434 0.3519417402 21.5793018490 # SOLV-2976-TIP3-H2-HT - 9360 2977 60 -0.834 1.7358260415 -1.3172201722 14.1904799069 # SOLV-2977-TIP3-OH2-OT - 9361 2977 18 0.417 1.3595186545 -1.4485052308 15.0856301319 # SOLV-2977-TIP3-H1-HT - 9362 2977 18 0.417 1.1091186813 -0.6520835521 13.8384764748 # SOLV-2977-TIP3-H2-HT - 9363 2978 60 -0.834 -4.9212464024 -1.6731410293 21.4484510536 # SOLV-2978-TIP3-OH2-OT - 9364 2978 18 0.417 -4.3376235440 -1.5232783225 22.2221054956 # SOLV-2978-TIP3-H1-HT - 9365 2978 18 0.417 -4.2930931870 -1.7666950887 20.7232232249 # SOLV-2978-TIP3-H2-HT - 9366 2979 60 -0.834 -4.3293614120 -0.8660839006 16.6354683919 # SOLV-2979-TIP3-OH2-OT - 9367 2979 18 0.417 -3.6580050574 -0.4036671942 16.0821222100 # SOLV-2979-TIP3-H1-HT - 9368 2979 18 0.417 -4.8508928341 -0.0944894283 16.9241465758 # SOLV-2979-TIP3-H2-HT - 9369 2980 60 -0.834 3.4120415618 -1.4459701213 21.4299782308 # SOLV-2980-TIP3-OH2-OT - 9370 2980 18 0.417 2.5384320715 -1.3364393405 21.8527381971 # SOLV-2980-TIP3-H1-HT - 9371 2980 18 0.417 3.9360317106 -1.8221741036 22.1688972779 # SOLV-2980-TIP3-H2-HT - 9372 2981 60 -0.834 -1.9172010152 0.3268750555 20.3651808402 # SOLV-2981-TIP3-OH2-OT - 9373 2981 18 0.417 -2.7164606639 0.5519713929 19.8375595146 # SOLV-2981-TIP3-H1-HT - 9374 2981 18 0.417 -1.6963868269 -0.5854302120 20.0804378423 # SOLV-2981-TIP3-H2-HT - 9375 2982 60 -0.834 1.3142094334 0.3380301610 18.1968354460 # SOLV-2982-TIP3-OH2-OT - 9376 2982 18 0.417 2.2863183793 0.3773843230 18.2993061531 # SOLV-2982-TIP3-H1-HT - 9377 2982 18 0.417 1.1600569492 0.8469313279 17.3670773470 # SOLV-2982-TIP3-H2-HT - 9378 2983 60 -0.834 0.8007615003 1.4448612704 15.7639631542 # SOLV-2983-TIP3-OH2-OT - 9379 2983 18 0.417 0.2723228607 1.2008961849 14.9802419137 # SOLV-2983-TIP3-H1-HT - 9380 2983 18 0.417 1.5623365781 1.8900857453 15.3359929355 # SOLV-2983-TIP3-H2-HT - 9381 2984 60 -0.834 4.4469316404 1.1767880277 23.0960472306 # SOLV-2984-TIP3-OH2-OT - 9382 2984 18 0.417 5.3509278052 1.1294891755 22.7276226752 # SOLV-2984-TIP3-H1-HT - 9383 2984 18 0.417 4.4779441196 0.4947210571 23.7789261818 # SOLV-2984-TIP3-H2-HT - 9384 2985 60 -0.834 -0.8277120928 -2.2186973977 20.1856937017 # SOLV-2985-TIP3-OH2-OT - 9385 2985 18 0.417 -1.3888298105 -3.0070804235 20.3742263484 # SOLV-2985-TIP3-H1-HT - 9386 2985 18 0.417 -0.1948191294 -2.5949225799 19.5625031934 # SOLV-2985-TIP3-H2-HT - 9387 2986 60 -0.834 3.7013826484 5.9607553412 17.6186337136 # SOLV-2986-TIP3-OH2-OT - 9388 2986 18 0.417 2.9464293040 5.5650890575 17.1334598325 # SOLV-2986-TIP3-H1-HT - 9389 2986 18 0.417 3.2860064348 6.1562467477 18.4920572584 # SOLV-2986-TIP3-H2-HT - 9390 2987 60 -0.834 7.4027857616 -1.3182674327 16.0163186650 # SOLV-2987-TIP3-OH2-OT - 9391 2987 18 0.417 6.4443103502 -1.3445697370 15.7857562007 # SOLV-2987-TIP3-H1-HT - 9392 2987 18 0.417 7.5097743784 -0.4457466438 16.4475008243 # SOLV-2987-TIP3-H2-HT - 9393 2988 60 -0.834 8.0920570083 0.8808048688 17.5902649168 # SOLV-2988-TIP3-OH2-OT - 9394 2988 18 0.417 9.0139374589 0.7750539796 17.8890096416 # SOLV-2988-TIP3-H1-HT - 9395 2988 18 0.417 8.0880241909 1.7935236623 17.2378759617 # SOLV-2988-TIP3-H2-HT - 9396 2989 60 -0.834 -1.7298723142 5.0911227643 22.7428388016 # SOLV-2989-TIP3-OH2-OT - 9397 2989 18 0.417 -0.9265547728 5.0683974458 22.1877744984 # SOLV-2989-TIP3-H1-HT - 9398 2989 18 0.417 -1.3714870366 4.8876806043 23.6134124672 # SOLV-2989-TIP3-H2-HT - 9399 2990 60 -0.834 5.8167220854 7.5370485786 16.8857183495 # SOLV-2990-TIP3-OH2-OT - 9400 2990 18 0.417 5.4081532276 8.4326155477 16.9684317198 # SOLV-2990-TIP3-H1-HT - 9401 2990 18 0.417 5.0547929727 6.9580397460 17.1012339197 # SOLV-2990-TIP3-H2-HT - 9402 2991 60 -0.834 12.8726981742 1.2881706971 17.2259755254 # SOLV-2991-TIP3-OH2-OT - 9403 2991 18 0.417 12.4262088404 1.0922277633 16.3670019202 # SOLV-2991-TIP3-H1-HT - 9404 2991 18 0.417 13.0406882235 2.2460412528 17.0666625017 # SOLV-2991-TIP3-H2-HT - 9405 2992 60 -0.834 11.5932121436 9.8129642085 17.7929570733 # SOLV-2992-TIP3-OH2-OT - 9406 2992 18 0.417 10.9670000619 9.1405285455 18.0960792147 # SOLV-2992-TIP3-H1-HT - 9407 2992 18 0.417 11.8029594049 9.5270253257 16.8854618001 # SOLV-2992-TIP3-H2-HT - 9408 2993 60 -0.834 1.1921283079 9.0168573748 20.5816953840 # SOLV-2993-TIP3-OH2-OT - 9409 2993 18 0.417 1.6161967227 9.8670068585 20.3375229818 # SOLV-2993-TIP3-H1-HT - 9410 2993 18 0.417 0.3459956443 9.1189302476 20.1328804009 # SOLV-2993-TIP3-H2-HT - 9411 2994 60 -0.834 -2.9008345866 3.6395548496 15.4611942608 # SOLV-2994-TIP3-OH2-OT - 9412 2994 18 0.417 -2.4146971581 4.3052246069 15.9927761131 # SOLV-2994-TIP3-H1-HT - 9413 2994 18 0.417 -3.8056495160 3.7467420028 15.8296577665 # SOLV-2994-TIP3-H2-HT - 9414 2995 60 -0.834 2.3806487158 6.5678275129 19.9717611593 # SOLV-2995-TIP3-OH2-OT - 9415 2995 18 0.417 2.0997814098 7.4678521693 20.2244729383 # SOLV-2995-TIP3-H1-HT - 9416 2995 18 0.417 1.8297677489 6.0204419158 20.5606190225 # SOLV-2995-TIP3-H2-HT - 9417 2996 60 -0.834 1.2797314679 11.7239062922 19.7820892548 # SOLV-2996-TIP3-OH2-OT - 9418 2996 18 0.417 0.3546946269 11.9104216229 20.0411481555 # SOLV-2996-TIP3-H1-HT - 9419 2996 18 0.417 1.7112866934 12.5804992792 20.0066644163 # SOLV-2996-TIP3-H2-HT - 9420 2997 60 -0.834 9.1473979595 7.9526340752 15.5588502464 # SOLV-2997-TIP3-OH2-OT - 9421 2997 18 0.417 9.3863102164 7.4639208640 16.3816974909 # SOLV-2997-TIP3-H1-HT - 9422 2997 18 0.417 8.2102392312 7.7119638231 15.4638096331 # SOLV-2997-TIP3-H2-HT - 9423 2998 60 -0.834 13.4118173920 12.1332930812 15.6609148629 # SOLV-2998-TIP3-OH2-OT - 9424 2998 18 0.417 13.9031532317 12.8948528753 15.3159134801 # SOLV-2998-TIP3-H1-HT - 9425 2998 18 0.417 12.6193165803 12.5970970617 16.0084763882 # SOLV-2998-TIP3-H2-HT - 9426 2999 60 -0.834 10.0042590535 6.4990435946 17.7002030823 # SOLV-2999-TIP3-OH2-OT - 9427 2999 18 0.417 9.6599662518 5.7218316502 18.1814702488 # SOLV-2999-TIP3-H1-HT - 9428 2999 18 0.417 10.9665534087 6.3582799252 17.8050670558 # SOLV-2999-TIP3-H2-HT - 9429 3000 60 -0.834 3.0114368468 8.8584420738 14.0145841195 # SOLV-3000-TIP3-OH2-OT - 9430 3000 18 0.417 2.9762820124 7.9972316156 13.5544645832 # SOLV-3000-TIP3-H1-HT - 9431 3000 18 0.417 2.4745948285 8.6779831464 14.8093299252 # SOLV-3000-TIP3-H2-HT - 9432 3001 60 -0.834 1.6241396933 8.5795006526 16.4211611232 # SOLV-3001-TIP3-OH2-OT - 9433 3001 18 0.417 2.2157048339 8.0731685721 16.9924347836 # SOLV-3001-TIP3-H1-HT - 9434 3001 18 0.417 1.7737015852 9.4981421361 16.7441053762 # SOLV-3001-TIP3-H2-HT - 9435 3002 60 -0.834 -1.8682372020 5.6427681676 17.0694576434 # SOLV-3002-TIP3-OH2-OT - 9436 3002 18 0.417 -2.5987372832 6.1267191868 17.5079555266 # SOLV-3002-TIP3-H1-HT - 9437 3002 18 0.417 -1.4461527936 6.3817382030 16.5850755491 # SOLV-3002-TIP3-H2-HT - 9438 3003 60 -0.834 7.1086287280 -2.4873772993 18.5706682806 # SOLV-3003-TIP3-OH2-OT - 9439 3003 18 0.417 7.1891027223 -2.1016331093 17.6744478609 # SOLV-3003-TIP3-H1-HT - 9440 3003 18 0.417 7.4944267002 -1.7751854640 19.1273639861 # SOLV-3003-TIP3-H2-HT - 9441 3004 60 -0.834 4.6769714402 9.9880063985 17.0357697844 # SOLV-3004-TIP3-OH2-OT - 9442 3004 18 0.417 3.7875621423 10.3487295633 17.2250112916 # SOLV-3004-TIP3-H1-HT - 9443 3004 18 0.417 5.1158760715 10.7926715718 16.7152700948 # SOLV-3004-TIP3-H2-HT - 9444 3005 60 -0.834 3.9379691945 -0.0636071286 19.1358576380 # SOLV-3005-TIP3-OH2-OT - 9445 3005 18 0.417 4.7011569831 0.5225282546 19.3295303832 # SOLV-3005-TIP3-H1-HT - 9446 3005 18 0.417 3.7609066750 -0.4405240511 20.0276939193 # SOLV-3005-TIP3-H2-HT - 9447 3006 60 -0.834 4.7683608945 -3.4299321773 19.7042932292 # SOLV-3006-TIP3-OH2-OT - 9448 3006 18 0.417 4.6406971362 -2.7812505839 20.4219861930 # SOLV-3006-TIP3-H1-HT - 9449 3006 18 0.417 5.6388428499 -3.1429182912 19.3442372058 # SOLV-3006-TIP3-H2-HT - 9450 3007 60 -0.834 2.2045479738 11.1026407140 17.3103774915 # SOLV-3007-TIP3-OH2-OT - 9451 3007 18 0.417 2.2302918041 11.9610682278 16.8286159524 # SOLV-3007-TIP3-H1-HT - 9452 3007 18 0.417 1.8694409436 11.3926617377 18.1882767551 # SOLV-3007-TIP3-H2-HT - 9453 3008 60 -0.834 0.7236319001 -1.9506914090 16.6753260287 # SOLV-3008-TIP3-OH2-OT - 9454 3008 18 0.417 0.6382933993 -1.1556707447 17.2375472631 # SOLV-3008-TIP3-H1-HT - 9455 3008 18 0.417 1.6062713243 -2.2612339298 16.9737484367 # SOLV-3008-TIP3-H2-HT - 9456 3009 60 -0.834 9.3956121991 2.1034546828 23.1142273333 # SOLV-3009-TIP3-OH2-OT - 9457 3009 18 0.417 8.4946872177 1.8338190942 22.8275724938 # SOLV-3009-TIP3-H1-HT - 9458 3009 18 0.417 9.5189004416 1.5603061940 23.9046934703 # SOLV-3009-TIP3-H2-HT - 9459 3010 60 -0.834 -0.9627352325 7.8837438731 15.6420469689 # SOLV-3010-TIP3-OH2-OT - 9460 3010 18 0.417 -0.1450264855 8.3036775749 15.9860437974 # SOLV-3010-TIP3-H1-HT - 9461 3010 18 0.417 -0.5549519367 7.3395918393 14.9344921995 # SOLV-3010-TIP3-H2-HT - 9462 3011 60 -0.834 -2.9795481495 0.8980792398 15.0470869489 # SOLV-3011-TIP3-OH2-OT - 9463 3011 18 0.417 -2.7672039231 1.8159416309 15.3102052043 # SOLV-3011-TIP3-H1-HT - 9464 3011 18 0.417 -3.3775051397 1.0327564350 14.1822406458 # SOLV-3011-TIP3-H2-HT - 9465 3012 60 -0.834 -1.8277725655 -4.0165957241 23.4480477088 # SOLV-3012-TIP3-OH2-OT - 9466 3012 18 0.417 -1.8676070178 -4.2431691096 22.4963453003 # SOLV-3012-TIP3-H1-HT - 9467 3012 18 0.417 -1.9788325476 -4.8912312011 23.8693000540 # SOLV-3012-TIP3-H2-HT - 9468 3013 60 -0.834 -3.0823759994 9.7442320368 19.3583237485 # SOLV-3013-TIP3-OH2-OT - 9469 3013 18 0.417 -3.7409100298 9.9398975249 20.0303143748 # SOLV-3013-TIP3-H1-HT - 9470 3013 18 0.417 -3.2315700378 10.4612655588 18.6930123749 # SOLV-3013-TIP3-H2-HT - 9471 3014 60 -0.834 5.0301793253 10.7209720765 13.9152843559 # SOLV-3014-TIP3-OH2-OT - 9472 3014 18 0.417 4.3759347914 9.9933852270 14.0309783726 # SOLV-3014-TIP3-H1-HT - 9473 3014 18 0.417 5.8034887945 10.2362711866 13.5584471636 # SOLV-3014-TIP3-H2-HT - 9474 3015 60 -0.834 9.4362961505 10.3418024855 14.2825135840 # SOLV-3015-TIP3-OH2-OT - 9475 3015 18 0.417 9.4608162055 9.4893148945 14.7702000000 # SOLV-3015-TIP3-H1-HT - 9476 3015 18 0.417 10.2221544359 10.2839138825 13.7086580266 # SOLV-3015-TIP3-H2-HT - 9477 3016 60 -0.834 0.4581623289 6.1260908062 14.1613252537 # SOLV-3016-TIP3-OH2-OT - 9478 3016 18 0.417 0.8108401357 5.6479261454 14.9408188670 # SOLV-3016-TIP3-H1-HT - 9479 3016 18 0.417 1.2807398527 6.2167202385 13.6319455916 # SOLV-3016-TIP3-H2-HT - 9480 3017 60 -0.834 6.4537186455 7.5006958881 14.2071153288 # SOLV-3017-TIP3-OH2-OT - 9481 3017 18 0.417 6.0649644207 7.4819152457 15.1042729326 # SOLV-3017-TIP3-H1-HT - 9482 3017 18 0.417 6.2504661928 6.5933517430 13.8865351718 # SOLV-3017-TIP3-H2-HT - 9483 3018 60 -0.834 1.5998269269 4.6822785866 16.3420427788 # SOLV-3018-TIP3-OH2-OT - 9484 3018 18 0.417 1.1134729686 4.2268910011 17.0507379944 # SOLV-3018-TIP3-H1-HT - 9485 3018 18 0.417 2.0124693539 3.9379026642 15.8540238403 # SOLV-3018-TIP3-H2-HT - 9486 3019 60 -0.834 2.9182900850 2.8150338845 14.7325187484 # SOLV-3019-TIP3-OH2-OT - 9487 3019 18 0.417 2.8957642809 3.0998937635 13.7927605390 # SOLV-3019-TIP3-H1-HT - 9488 3019 18 0.417 3.8883197532 2.7440779785 14.8745399860 # SOLV-3019-TIP3-H2-HT - 9489 3020 60 -0.834 11.9439302828 4.8733128820 14.3142413703 # SOLV-3020-TIP3-OH2-OT - 9490 3020 18 0.417 11.9014305512 4.6802859596 13.3547079738 # SOLV-3020-TIP3-H1-HT - 9491 3020 18 0.417 11.8349583723 5.8542128850 14.2768406544 # SOLV-3020-TIP3-H2-HT - 9492 3021 60 -0.834 2.7756892689 13.4502190232 15.9961402779 # SOLV-3021-TIP3-OH2-OT - 9493 3021 18 0.417 3.7129631125 13.1839811095 15.9311888218 # SOLV-3021-TIP3-H1-HT - 9494 3021 18 0.417 2.7570745444 14.1596878255 15.3261726215 # SOLV-3021-TIP3-H2-HT - 9495 3022 60 -0.834 -3.6587498112 8.1151944253 15.1989105681 # SOLV-3022-TIP3-OH2-OT - 9496 3022 18 0.417 -2.6887541948 8.1408696372 15.3615096988 # SOLV-3022-TIP3-H1-HT - 9497 3022 18 0.417 -3.7156399016 7.3888439411 14.5385162231 # SOLV-3022-TIP3-H2-HT - 9498 3023 60 -0.834 -4.7815895108 13.3099600152 20.4779442587 # SOLV-3023-TIP3-OH2-OT - 9499 3023 18 0.417 -5.3868888435 12.9198921900 19.8091005711 # SOLV-3023-TIP3-H1-HT - 9500 3023 18 0.417 -4.5685387957 12.5229316082 21.0179645266 # SOLV-3023-TIP3-H2-HT - 9501 3024 60 -0.834 -4.1606855810 11.2012341096 22.1797471444 # SOLV-3024-TIP3-OH2-OT - 9502 3024 18 0.417 -4.7578728571 10.6025012414 22.6379068518 # SOLV-3024-TIP3-H1-HT - 9503 3024 18 0.417 -3.7920521999 11.7144827195 22.9151123790 # SOLV-3024-TIP3-H2-HT - 9504 3025 60 -0.834 12.6954650019 5.8340533437 18.1095660861 # SOLV-3025-TIP3-OH2-OT - 9505 3025 18 0.417 13.4809830891 6.4036943303 18.2171652621 # SOLV-3025-TIP3-H1-HT - 9506 3025 18 0.417 12.8258973210 5.1780707488 18.8321187248 # SOLV-3025-TIP3-H2-HT - 9507 3026 60 -0.834 13.1036407015 3.8320821138 19.9209680462 # SOLV-3026-TIP3-OH2-OT - 9508 3026 18 0.417 12.2919733948 3.4102680266 20.2716469836 # SOLV-3026-TIP3-H1-HT - 9509 3026 18 0.417 13.6460742044 3.9529412185 20.7357947030 # SOLV-3026-TIP3-H2-HT - 9510 3027 60 -0.834 13.3532393652 3.8427746497 16.3748832792 # SOLV-3027-TIP3-OH2-OT - 9511 3027 18 0.417 12.8063578358 4.1206310345 15.6025339970 # SOLV-3027-TIP3-H1-HT - 9512 3027 18 0.417 13.0882626151 4.5430832350 17.0096492174 # SOLV-3027-TIP3-H2-HT - 9513 3028 60 -0.834 11.8438243084 0.9791968051 14.7419361088 # SOLV-3028-TIP3-OH2-OT - 9514 3028 18 0.417 11.5359586251 1.5305770801 14.0115862367 # SOLV-3028-TIP3-H1-HT - 9515 3028 18 0.417 11.5670870067 0.0939890923 14.4177160984 # SOLV-3028-TIP3-H2-HT - 9516 3029 60 -0.834 10.7225449988 2.5433221687 20.6798563152 # SOLV-3029-TIP3-OH2-OT - 9517 3029 18 0.417 10.6732149447 1.6476248451 20.2985247634 # SOLV-3029-TIP3-H1-HT - 9518 3029 18 0.417 10.2909779917 2.4166880822 21.5526960956 # SOLV-3029-TIP3-H2-HT - 9519 3030 60 -0.834 10.9606754977 -1.4445733765 13.8571674239 # SOLV-3030-TIP3-OH2-OT - 9520 3030 18 0.417 11.3689770247 -2.0342532337 14.5206230779 # SOLV-3030-TIP3-H1-HT - 9521 3030 18 0.417 10.0755108383 -1.8280212527 13.7276203535 # SOLV-3030-TIP3-H2-HT - 9522 3031 60 -0.834 10.6562159459 0.2324234966 18.8857615824 # SOLV-3031-TIP3-OH2-OT - 9523 3031 18 0.417 10.9203446353 -0.7167957928 18.9424809150 # SOLV-3031-TIP3-H1-HT - 9524 3031 18 0.417 11.4218027108 0.5931100938 18.3994801127 # SOLV-3031-TIP3-H2-HT - 9525 3032 60 -0.834 11.2311315958 -2.4844688017 18.9670718621 # SOLV-3032-TIP3-OH2-OT - 9526 3032 18 0.417 11.3977254640 -2.9154476676 19.8339542087 # SOLV-3032-TIP3-H1-HT - 9527 3032 18 0.417 10.5528668516 -3.0892294275 18.6002157847 # SOLV-3032-TIP3-H2-HT - 9528 3033 60 -0.834 -3.2126797150 -1.6693849901 23.6292467102 # SOLV-3033-TIP3-OH2-OT - 9529 3033 18 0.417 -2.7124649677 -2.4951355863 23.4574360871 # SOLV-3033-TIP3-H1-HT - 9530 3033 18 0.417 -2.9262802217 -1.4785475653 24.5323378386 # SOLV-3033-TIP3-H2-HT - 9531 3034 60 -0.834 12.7240767929 -2.7716354221 15.6037859283 # SOLV-3034-TIP3-OH2-OT - 9532 3034 18 0.417 13.1951547768 -3.3383987374 14.9581018020 # SOLV-3034-TIP3-H1-HT - 9533 3034 18 0.417 13.4259746097 -2.1535607162 15.8896754417 # SOLV-3034-TIP3-H2-HT - 9534 3035 60 -0.834 -4.6132532346 -2.8367099393 18.5068745571 # SOLV-3035-TIP3-OH2-OT - 9535 3035 18 0.417 -5.5688805657 -2.7589664858 18.6577314482 # SOLV-3035-TIP3-H1-HT - 9536 3035 18 0.417 -4.4429875543 -2.0729654790 17.9180732597 # SOLV-3035-TIP3-H2-HT - 9537 3036 60 -0.834 10.1283291996 12.3697252679 20.7729948646 # SOLV-3036-TIP3-OH2-OT - 9538 3036 18 0.417 10.9454215981 12.3931509346 20.2399337607 # SOLV-3036-TIP3-H1-HT - 9539 3036 18 0.417 10.4273719857 12.7277730692 21.6347352955 # SOLV-3036-TIP3-H2-HT - 9540 3037 60 -0.834 -0.4734403027 10.6245691322 23.1590635702 # SOLV-3037-TIP3-OH2-OT - 9541 3037 18 0.417 -0.6652615066 9.7039174912 23.3778674083 # SOLV-3037-TIP3-H1-HT - 9542 3037 18 0.417 0.4918396109 10.5516833647 23.0955731433 # SOLV-3037-TIP3-H2-HT - 9543 3038 60 -0.834 5.1150306859 -2.8828193367 22.9870595829 # SOLV-3038-TIP3-OH2-OT - 9544 3038 18 0.417 4.5803449833 -3.6960134794 23.1003843973 # SOLV-3038-TIP3-H1-HT - 9545 3038 18 0.417 6.0194710943 -3.2311359212 22.9451622527 # SOLV-3038-TIP3-H2-HT - 9546 3039 60 -0.834 10.6712963188 -5.1035668804 23.0003203013 # SOLV-3039-TIP3-OH2-OT - 9547 3039 18 0.417 11.1826877250 -4.4601176542 22.4660409919 # SOLV-3039-TIP3-H1-HT - 9548 3039 18 0.417 9.7953592571 -4.6932430393 23.0560577161 # SOLV-3039-TIP3-H2-HT - 9549 3040 60 -0.834 12.1912610682 -3.6956965056 21.2265016460 # SOLV-3040-TIP3-OH2-OT - 9550 3040 18 0.417 12.9011785645 -4.3221199236 20.9735796729 # SOLV-3040-TIP3-H1-HT - 9551 3040 18 0.417 12.7236736413 -2.8902855805 21.4190122566 # SOLV-3040-TIP3-H2-HT - 9552 3041 60 -0.834 -2.2118789576 -4.4884763571 20.6963554856 # SOLV-3041-TIP3-OH2-OT - 9553 3041 18 0.417 -3.1413815788 -4.6495724060 20.4220180745 # SOLV-3041-TIP3-H1-HT - 9554 3041 18 0.417 -1.8439481647 -5.3933310745 20.6072798276 # SOLV-3041-TIP3-H2-HT - 9555 3042 60 -0.834 -3.3696837364 -4.5748409853 16.7137695948 # SOLV-3042-TIP3-OH2-OT - 9556 3042 18 0.417 -2.8332148878 -3.9193797855 16.2363541737 # SOLV-3042-TIP3-H1-HT - 9557 3042 18 0.417 -3.7877278788 -4.0239462682 17.4114359591 # SOLV-3042-TIP3-H2-HT - 9558 3043 60 -0.834 2.4556509497 -4.7986519835 20.4987308830 # SOLV-3043-TIP3-OH2-OT - 9559 3043 18 0.417 3.1808114211 -4.2193314043 20.2028353617 # SOLV-3043-TIP3-H1-HT - 9560 3043 18 0.417 2.6360211563 -4.8447785958 21.4569148986 # SOLV-3043-TIP3-H2-HT - 9561 3044 60 -0.834 8.0673837071 -4.0728380189 22.3392428148 # SOLV-3044-TIP3-OH2-OT - 9562 3044 18 0.417 8.1865629032 -4.2469938091 21.3971894498 # SOLV-3044-TIP3-H1-HT - 9563 3044 18 0.417 7.5768245106 -4.8870320081 22.6070294175 # SOLV-3044-TIP3-H2-HT - 9564 3045 60 -0.834 9.2415732133 -4.2048883654 18.0772058352 # SOLV-3045-TIP3-OH2-OT - 9565 3045 18 0.417 8.4362313232 -3.6723623167 18.2335608212 # SOLV-3045-TIP3-H1-HT - 9566 3045 18 0.417 8.8767367022 -5.1083446904 18.2040685238 # SOLV-3045-TIP3-H2-HT - 9567 3046 60 -0.834 -3.4119210368 11.6931450464 17.5124598014 # SOLV-3046-TIP3-OH2-OT - 9568 3046 18 0.417 -4.2039156180 11.6105796463 16.9507240912 # SOLV-3046-TIP3-H1-HT - 9569 3046 18 0.417 -3.2253038134 12.6461094313 17.3691909534 # SOLV-3046-TIP3-H2-HT - 9570 3047 60 -0.834 -1.4286156201 -2.8553683197 15.1011911794 # SOLV-3047-TIP3-OH2-OT - 9571 3047 18 0.417 -0.9035083186 -3.4216530734 14.5082633608 # SOLV-3047-TIP3-H1-HT - 9572 3047 18 0.417 -0.7412825655 -2.5279583109 15.7200628663 # SOLV-3047-TIP3-H2-HT - 9573 3048 60 -0.834 3.3174026941 -2.2250649406 17.6003544355 # SOLV-3048-TIP3-OH2-OT - 9574 3048 18 0.417 3.6719160662 -2.8732383986 18.2356248322 # SOLV-3048-TIP3-H1-HT - 9575 3048 18 0.417 3.5120966332 -1.3939339785 18.0876923279 # SOLV-3048-TIP3-H2-HT - 9576 3049 60 -0.834 5.3434176388 12.5009509340 15.9178234951 # SOLV-3049-TIP3-OH2-OT - 9577 3049 18 0.417 6.3016306378 12.6620709989 15.7899293238 # SOLV-3049-TIP3-H1-HT - 9578 3049 18 0.417 5.1706566625 11.9429003959 15.1216054100 # SOLV-3049-TIP3-H2-HT - 9579 3050 60 -0.834 12.1984728275 12.2397958909 18.8775640309 # SOLV-3050-TIP3-OH2-OT - 9580 3050 18 0.417 11.9835974423 11.3486804350 18.5118107098 # SOLV-3050-TIP3-H1-HT - 9581 3050 18 0.417 11.9494953630 12.8095054406 18.1207173100 # SOLV-3050-TIP3-H2-HT - 9582 3051 60 -0.834 -1.6701468483 12.2422862644 14.3730752112 # SOLV-3051-TIP3-OH2-OT - 9583 3051 18 0.417 -1.7953198602 12.1210198963 15.3225914287 # SOLV-3051-TIP3-H1-HT - 9584 3051 18 0.417 -0.8878224382 11.6616350631 14.2101198872 # SOLV-3051-TIP3-H2-HT - 9585 3052 60 -0.834 14.7125741835 1.5300063813 19.2918394915 # SOLV-3052-TIP3-OH2-OT - 9586 3052 18 0.417 14.3123123541 2.3377393375 19.6617555418 # SOLV-3052-TIP3-H1-HT - 9587 3052 18 0.417 14.0598014170 1.3252045865 18.5987409937 # SOLV-3052-TIP3-H2-HT - 9588 3053 60 -0.834 14.8269397748 3.8477083917 22.0025326505 # SOLV-3053-TIP3-OH2-OT - 9589 3053 18 0.417 15.2013852509 2.9736629882 22.2489253926 # SOLV-3053-TIP3-H1-HT - 9590 3053 18 0.417 15.5844808306 4.4236312351 22.2553968703 # SOLV-3053-TIP3-H2-HT - 9591 3054 60 -0.834 19.1147256268 -0.9835811711 22.2984628318 # SOLV-3054-TIP3-OH2-OT - 9592 3054 18 0.417 19.1333660811 -0.1241213961 21.8389308055 # SOLV-3054-TIP3-H1-HT - 9593 3054 18 0.417 18.5757856784 -1.5091733968 21.6728737424 # SOLV-3054-TIP3-H2-HT - 9594 3055 60 -0.834 16.0286275188 1.4617898802 22.6367664816 # SOLV-3055-TIP3-OH2-OT - 9595 3055 18 0.417 16.5038509282 0.9249819756 23.2839494493 # SOLV-3055-TIP3-H1-HT - 9596 3055 18 0.417 16.2347922425 0.9809286567 21.8124236986 # SOLV-3055-TIP3-H2-HT - 9597 3056 60 -0.834 21.1732067071 2.5794760093 22.2012256749 # SOLV-3056-TIP3-OH2-OT - 9598 3056 18 0.417 21.8846849134 1.9627339875 22.4722299866 # SOLV-3056-TIP3-H1-HT - 9599 3056 18 0.417 20.5967426618 1.9939892281 21.6587003267 # SOLV-3056-TIP3-H2-HT - 9600 3057 60 -0.834 15.0743713131 7.3948923335 17.9661739088 # SOLV-3057-TIP3-OH2-OT - 9601 3057 18 0.417 14.8089687210 7.8707748437 17.1621408518 # SOLV-3057-TIP3-H1-HT - 9602 3057 18 0.417 15.3127165872 8.1426469206 18.5605939554 # SOLV-3057-TIP3-H2-HT - 9603 3058 60 -0.834 21.5456176896 -4.9247013069 23.2425319979 # SOLV-3058-TIP3-OH2-OT - 9604 3058 18 0.417 22.2015848394 -5.5551513972 23.5594106316 # SOLV-3058-TIP3-H1-HT - 9605 3058 18 0.417 21.0496685167 -4.7499622560 24.0539879225 # SOLV-3058-TIP3-H2-HT - 9606 3059 60 -0.834 19.6182147509 4.7341493768 21.3543228352 # SOLV-3059-TIP3-OH2-OT - 9607 3059 18 0.417 19.4021537716 4.4835341549 20.4397433528 # SOLV-3059-TIP3-H1-HT - 9608 3059 18 0.417 20.2369426320 4.0221002160 21.6221418055 # SOLV-3059-TIP3-H2-HT - 9609 3060 60 -0.834 20.2040896589 8.5507204451 23.4254765536 # SOLV-3060-TIP3-OH2-OT - 9610 3060 18 0.417 20.3420989396 8.2840064588 22.5019048831 # SOLV-3060-TIP3-H1-HT - 9611 3060 18 0.417 19.9193268371 7.7379955394 23.8606581005 # SOLV-3060-TIP3-H2-HT - 9612 3061 60 -0.834 18.6728389711 4.1197408499 18.5055403773 # SOLV-3061-TIP3-OH2-OT - 9613 3061 18 0.417 18.0026150802 4.6939864659 18.0730369191 # SOLV-3061-TIP3-H1-HT - 9614 3061 18 0.417 18.1463285124 3.3524663611 18.7565248763 # SOLV-3061-TIP3-H2-HT - 9615 3062 60 -0.834 23.9349563144 13.5941099179 18.9446289632 # SOLV-3062-TIP3-OH2-OT - 9616 3062 18 0.417 23.6854251997 13.1773961375 18.1120982003 # SOLV-3062-TIP3-H1-HT - 9617 3062 18 0.417 24.4350242369 14.3773760382 18.6459062430 # SOLV-3062-TIP3-H2-HT - 9618 3063 60 -0.834 17.5848155551 11.7908553360 20.7499592216 # SOLV-3063-TIP3-OH2-OT - 9619 3063 18 0.417 17.7860810793 11.4694365393 21.6590406916 # SOLV-3063-TIP3-H1-HT - 9620 3063 18 0.417 16.9589534133 11.1202305242 20.4380244751 # SOLV-3063-TIP3-H2-HT - 9621 3064 60 -0.834 23.5027531144 -1.5805481955 15.5726224609 # SOLV-3064-TIP3-OH2-OT - 9622 3064 18 0.417 22.8454200059 -1.8103313302 16.2505644521 # SOLV-3064-TIP3-H1-HT - 9623 3064 18 0.417 23.2845322607 -2.2400569949 14.8892746870 # SOLV-3064-TIP3-H2-HT - 9624 3065 60 -0.834 19.4674363733 1.1966200338 20.5811793006 # SOLV-3065-TIP3-OH2-OT - 9625 3065 18 0.417 18.5017004030 1.0456253766 20.4635286758 # SOLV-3065-TIP3-H1-HT - 9626 3065 18 0.417 19.7970922507 0.8647736438 19.7189835586 # SOLV-3065-TIP3-H2-HT - 9627 3066 60 -0.834 20.4979342688 -1.2804769015 14.1469453043 # SOLV-3066-TIP3-OH2-OT - 9628 3066 18 0.417 20.0132524062 -1.5229442104 14.9626852448 # SOLV-3066-TIP3-H1-HT - 9629 3066 18 0.417 19.8538618098 -0.6858622067 13.7161174799 # SOLV-3066-TIP3-H2-HT - 9630 3067 60 -0.834 13.9431683622 -1.6474228757 21.4211595026 # SOLV-3067-TIP3-OH2-OT - 9631 3067 18 0.417 14.5597011710 -1.5079832636 22.1701243598 # SOLV-3067-TIP3-H1-HT - 9632 3067 18 0.417 14.5312565545 -1.8543835500 20.6847015857 # SOLV-3067-TIP3-H2-HT - 9633 3068 60 -0.834 14.5760957563 -0.8561462872 16.6000165741 # SOLV-3068-TIP3-OH2-OT - 9634 3068 18 0.417 15.3132080513 -0.4048496173 16.1424003297 # SOLV-3068-TIP3-H1-HT - 9635 3068 18 0.417 14.0374506931 -0.0884365101 16.8763909378 # SOLV-3068-TIP3-H2-HT - 9636 3069 60 -0.834 21.7344405791 -1.1388627416 21.5737070363 # SOLV-3069-TIP3-OH2-OT - 9637 3069 18 0.417 20.8032747569 -1.2110669082 21.8598340414 # SOLV-3069-TIP3-H1-HT - 9638 3069 18 0.417 22.1718089706 -1.5578875446 22.3230687893 # SOLV-3069-TIP3-H2-HT - 9639 3070 60 -0.834 16.9511972003 0.3188498301 20.2847826950 # SOLV-3070-TIP3-OH2-OT - 9640 3070 18 0.417 16.1148257084 0.5945998131 19.8404395016 # SOLV-3070-TIP3-H1-HT - 9641 3070 18 0.417 17.0687800296 -0.6106306195 20.0025186210 # SOLV-3070-TIP3-H2-HT - 9642 3071 60 -0.834 20.3583928001 0.3775340878 18.1244480099 # SOLV-3071-TIP3-OH2-OT - 9643 3071 18 0.417 21.3227756389 0.3887421316 18.2559728255 # SOLV-3071-TIP3-H1-HT - 9644 3071 18 0.417 20.2375670619 0.8913672786 17.3003412763 # SOLV-3071-TIP3-H2-HT - 9645 3072 60 -0.834 19.5706018304 1.5940799396 15.7384952072 # SOLV-3072-TIP3-OH2-OT - 9646 3072 18 0.417 18.6316476440 1.3530657415 15.7484685032 # SOLV-3072-TIP3-H1-HT - 9647 3072 18 0.417 19.7962230629 1.3395320465 14.8255197558 # SOLV-3072-TIP3-H2-HT - 9648 3073 60 -0.834 23.3267723807 1.1644157233 23.3953692865 # SOLV-3073-TIP3-OH2-OT - 9649 3073 18 0.417 24.2061212692 1.2362821544 22.9767238403 # SOLV-3073-TIP3-H1-HT - 9650 3073 18 0.417 23.3816429301 0.2956460687 23.8242858968 # SOLV-3073-TIP3-H2-HT - 9651 3074 60 -0.834 17.9840322910 -2.2901780311 20.1097262107 # SOLV-3074-TIP3-OH2-OT - 9652 3074 18 0.417 17.3626975374 -3.0303549869 20.3143956199 # SOLV-3074-TIP3-H1-HT - 9653 3074 18 0.417 18.7292900105 -2.7981441423 19.7683325426 # SOLV-3074-TIP3-H2-HT - 9654 3075 60 -0.834 22.2579425187 6.3392854839 17.3112799978 # SOLV-3075-TIP3-OH2-OT - 9655 3075 18 0.417 21.7937649548 5.5270429353 17.0779089934 # SOLV-3075-TIP3-H1-HT - 9656 3075 18 0.417 22.1200070323 6.3762610256 18.2837063925 # SOLV-3075-TIP3-H2-HT - 9657 3076 60 -0.834 17.2150355995 5.1418354180 22.8236887171 # SOLV-3076-TIP3-OH2-OT - 9658 3076 18 0.417 18.0199773669 5.0298205128 22.2880060727 # SOLV-3076-TIP3-H1-HT - 9659 3076 18 0.417 17.5612210566 5.0175246080 23.7194429097 # SOLV-3076-TIP3-H2-HT - 9660 3077 60 -0.834 20.1923829373 8.9869563575 20.4690297988 # SOLV-3077-TIP3-OH2-OT - 9661 3077 18 0.417 20.5491101871 9.8527256142 20.1857101554 # SOLV-3077-TIP3-H1-HT - 9662 3077 18 0.417 19.2494888763 9.1707549970 20.4287227916 # SOLV-3077-TIP3-H2-HT - 9663 3078 60 -0.834 15.9476226590 3.6350877023 15.5750055337 # SOLV-3078-TIP3-OH2-OT - 9664 3078 18 0.417 16.3672691936 4.3685767814 16.0762679707 # SOLV-3078-TIP3-H1-HT - 9665 3078 18 0.417 15.0153017090 3.7398544382 15.8812682446 # SOLV-3078-TIP3-H2-HT - 9666 3079 60 -0.834 21.3556297728 6.4938643921 19.9351713460 # SOLV-3079-TIP3-OH2-OT - 9667 3079 18 0.417 21.1241453020 7.4276088098 20.1166502295 # SOLV-3079-TIP3-H1-HT - 9668 3079 18 0.417 20.8143275378 6.0368816416 20.5986316939 # SOLV-3079-TIP3-H2-HT - 9669 3080 60 -0.834 20.1334773596 11.7567869051 19.6989075444 # SOLV-3080-TIP3-OH2-OT - 9670 3080 18 0.417 19.2140483807 11.9062287258 20.0007712780 # SOLV-3080-TIP3-H1-HT - 9671 3080 18 0.417 20.5485710479 12.6052265448 19.9702152362 # SOLV-3080-TIP3-H2-HT - 9672 3081 60 -0.834 21.8079366231 9.3597849150 13.8766819484 # SOLV-3081-TIP3-OH2-OT - 9673 3081 18 0.417 21.8108428144 8.6306700619 13.2455871710 # SOLV-3081-TIP3-H1-HT - 9674 3081 18 0.417 21.4743856589 8.9417667502 14.7018092756 # SOLV-3081-TIP3-H2-HT - 9675 3082 60 -0.834 20.7969592014 8.4042515392 16.2192592629 # SOLV-3082-TIP3-OH2-OT - 9676 3082 18 0.417 21.3924664789 7.7929242055 16.7026555012 # SOLV-3082-TIP3-H1-HT - 9677 3082 18 0.417 20.8784129820 9.2314223018 16.7457463945 # SOLV-3082-TIP3-H2-HT - 9678 3083 60 -0.834 17.0036188563 5.7257663735 16.9764771577 # SOLV-3083-TIP3-OH2-OT - 9679 3083 18 0.417 16.2845776582 6.2052917195 17.4499469945 # SOLV-3083-TIP3-H1-HT - 9680 3083 18 0.417 17.3829349402 6.4632196665 16.4597130095 # SOLV-3083-TIP3-H2-HT - 9681 3084 60 -0.834 23.7010991112 10.5668317058 16.8113129819 # SOLV-3084-TIP3-OH2-OT - 9682 3084 18 0.417 22.7467770213 10.6280421575 17.0280256757 # SOLV-3084-TIP3-H1-HT - 9683 3084 18 0.417 23.7109137322 10.7047248856 15.8509107500 # SOLV-3084-TIP3-H2-HT - 9684 3085 60 -0.834 22.9184623447 -0.0838002793 19.4071277695 # SOLV-3085-TIP3-OH2-OT - 9685 3085 18 0.417 23.7784120625 -0.3685357022 19.7841310654 # SOLV-3085-TIP3-H1-HT - 9686 3085 18 0.417 22.3610136845 -0.3247788548 20.1858325892 # SOLV-3085-TIP3-H2-HT - 9687 3086 60 -0.834 21.0203625810 10.9801309249 17.2335986772 # SOLV-3086-TIP3-OH2-OT - 9688 3086 18 0.417 21.1745874357 11.8361193663 16.7733936073 # SOLV-3086-TIP3-H1-HT - 9689 3086 18 0.417 20.6956933476 11.2962686623 18.1056141518 # SOLV-3086-TIP3-H2-HT - 9690 3087 60 -0.834 19.5162924695 -1.9226300384 16.6234321436 # SOLV-3087-TIP3-OH2-OT - 9691 3087 18 0.417 19.4376746465 -1.2198753094 17.2935729812 # SOLV-3087-TIP3-H1-HT - 9692 3087 18 0.417 20.3584920529 -2.3273472394 16.9041370802 # SOLV-3087-TIP3-H2-HT - 9693 3088 60 -0.834 17.8841340390 8.1026758661 15.7229226795 # SOLV-3088-TIP3-OH2-OT - 9694 3088 18 0.417 17.9951739110 8.5827362586 16.5540467841 # SOLV-3088-TIP3-H1-HT - 9695 3088 18 0.417 18.6814200340 8.4103265029 15.2573965603 # SOLV-3088-TIP3-H2-HT - 9696 3089 60 -0.834 16.1262317073 0.9447649492 15.1144698578 # SOLV-3089-TIP3-OH2-OT - 9697 3089 18 0.417 16.0628618922 1.8939436814 15.3490645886 # SOLV-3089-TIP3-H1-HT - 9698 3089 18 0.417 15.4557201307 0.8574302248 14.4258885411 # SOLV-3089-TIP3-H2-HT - 9699 3090 60 -0.834 17.0350774225 -4.0549354883 23.4414238720 # SOLV-3090-TIP3-OH2-OT - 9700 3090 18 0.417 16.9845508520 -4.3084958748 22.4976603072 # SOLV-3090-TIP3-H1-HT - 9701 3090 18 0.417 16.9073298089 -4.9227521760 23.8870821235 # SOLV-3090-TIP3-H2-HT - 9702 3091 60 -0.834 15.6764525685 9.7164396384 19.3576559382 # SOLV-3091-TIP3-OH2-OT - 9703 3091 18 0.417 15.0662254943 9.9380706797 20.0716391791 # SOLV-3091-TIP3-H1-HT - 9704 3091 18 0.417 15.5259340532 10.4468483801 18.7078430660 # SOLV-3091-TIP3-H2-HT - 9705 3092 60 -0.834 24.2063229241 10.7308278322 13.9889249891 # SOLV-3092-TIP3-OH2-OT - 9706 3092 18 0.417 23.3344399614 10.2994452250 13.8603695772 # SOLV-3092-TIP3-H1-HT - 9707 3092 18 0.417 24.7788417072 9.9430995204 14.1324728890 # SOLV-3092-TIP3-H2-HT - 9708 3093 60 -0.834 20.3305086418 4.1371909163 16.3489749683 # SOLV-3093-TIP3-OH2-OT - 9709 3093 18 0.417 19.8340470686 4.3563390055 17.1656838339 # SOLV-3093-TIP3-H1-HT - 9710 3093 18 0.417 20.1106739644 3.1828762168 16.2899076877 # SOLV-3093-TIP3-H2-HT - 9711 3094 60 -0.834 21.8995987071 2.5993919143 13.8277395040 # SOLV-3094-TIP3-OH2-OT - 9712 3094 18 0.417 22.1200262820 1.7988078074 13.2986011154 # SOLV-3094-TIP3-H1-HT - 9713 3094 18 0.417 22.4587587714 2.4488862034 14.5952926289 # SOLV-3094-TIP3-H2-HT - 9714 3095 60 -0.834 21.9486823111 13.2614814979 15.9388987876 # SOLV-3095-TIP3-OH2-OT - 9715 3095 18 0.417 22.8679381100 13.2984643536 15.6498044952 # SOLV-3095-TIP3-H1-HT - 9716 3095 18 0.417 21.5891960001 13.9873174359 15.3952807915 # SOLV-3095-TIP3-H2-HT - 9717 3096 60 -0.834 15.1930029414 8.1737204363 15.0653846007 # SOLV-3096-TIP3-OH2-OT - 9718 3096 18 0.417 16.1536974601 8.1157299014 15.2396331608 # SOLV-3096-TIP3-H1-HT - 9719 3096 18 0.417 15.0641103058 7.4238849190 14.4407323231 # SOLV-3096-TIP3-H2-HT - 9720 3097 60 -0.834 14.1131982815 13.2882889661 20.4662366994 # SOLV-3097-TIP3-OH2-OT - 9721 3097 18 0.417 13.4807654903 12.9346287648 19.7999666645 # SOLV-3097-TIP3-H1-HT - 9722 3097 18 0.417 14.2822051982 12.4869285313 20.9983492441 # SOLV-3097-TIP3-H2-HT - 9723 3098 60 -0.834 14.6627831025 11.1386816285 22.1431565789 # SOLV-3098-TIP3-OH2-OT - 9724 3098 18 0.417 13.9658355526 10.6611110910 22.6067578508 # SOLV-3098-TIP3-H1-HT - 9725 3098 18 0.417 15.0488071313 11.6636693938 22.8598849807 # SOLV-3098-TIP3-H2-HT - 9726 3099 60 -0.834 15.7484423145 -1.6343714780 23.5319877858 # SOLV-3099-TIP3-OH2-OT - 9727 3099 18 0.417 16.2122361406 -2.4791501458 23.3570000569 # SOLV-3099-TIP3-H1-HT - 9728 3099 18 0.417 15.9330628439 -1.5443236815 24.4779683144 # SOLV-3099-TIP3-H2-HT - 9729 3100 60 -0.834 14.2483006578 -2.7506290702 18.5496378525 # SOLV-3100-TIP3-OH2-OT - 9730 3100 18 0.417 13.2827026169 -2.7203475782 18.6623037062 # SOLV-3100-TIP3-H1-HT - 9731 3100 18 0.417 14.3969280604 -2.0226135807 17.9138199794 # SOLV-3100-TIP3-H2-HT - 9732 3101 60 -0.834 18.3752370320 10.5975160851 23.0816924171 # SOLV-3101-TIP3-OH2-OT - 9733 3101 18 0.417 18.1099138672 9.7226346650 23.3878853021 # SOLV-3101-TIP3-H1-HT - 9734 3101 18 0.417 19.3427797594 10.4755113589 23.1214596762 # SOLV-3101-TIP3-H2-HT - 9735 3102 60 -0.834 16.6117218881 -4.5199253521 20.7021284690 # SOLV-3102-TIP3-OH2-OT - 9736 3102 18 0.417 15.6780013232 -4.6992020783 20.4458932055 # SOLV-3102-TIP3-H1-HT - 9737 3102 18 0.417 16.9867281645 -5.4230852725 20.6221238396 # SOLV-3102-TIP3-H2-HT - 9738 3103 60 -0.834 15.4669047625 -4.5521932308 16.7934503909 # SOLV-3103-TIP3-OH2-OT - 9739 3103 18 0.417 15.9715957469 -3.9219178753 16.2572514771 # SOLV-3103-TIP3-H1-HT - 9740 3103 18 0.417 15.0773349035 -3.9787465465 17.4882119677 # SOLV-3103-TIP3-H2-HT - 9741 3104 60 -0.834 21.2780806400 -4.6096050184 20.3303657421 # SOLV-3104-TIP3-OH2-OT - 9742 3104 18 0.417 22.1283161127 -4.9770202933 20.0177883226 # SOLV-3104-TIP3-H1-HT - 9743 3104 18 0.417 21.4141609464 -4.5508098504 21.2997400652 # SOLV-3104-TIP3-H2-HT - 9744 3105 60 -0.834 15.4778983035 11.6664041329 17.4413996994 # SOLV-3105-TIP3-OH2-OT - 9745 3105 18 0.417 14.6599225295 11.6368300062 16.9089859307 # SOLV-3105-TIP3-H1-HT - 9746 3105 18 0.417 15.6776891322 12.6229151941 17.3438743818 # SOLV-3105-TIP3-H2-HT - 9747 3106 60 -0.834 17.3897856342 -2.8575126809 15.0464463298 # SOLV-3106-TIP3-OH2-OT - 9748 3106 18 0.417 17.8882160988 -3.4795669265 14.4781923972 # SOLV-3106-TIP3-H1-HT - 9749 3106 18 0.417 18.0706509317 -2.5919653060 15.6965060616 # SOLV-3106-TIP3-H2-HT - 9750 3107 60 -0.834 22.0490482403 -2.4481755837 17.8582633199 # SOLV-3107-TIP3-OH2-OT - 9751 3107 18 0.417 21.8694661056 -3.2170870825 18.4365448645 # SOLV-3107-TIP3-H1-HT - 9752 3107 18 0.417 22.1787828831 -1.7285849506 18.5017017145 # SOLV-3107-TIP3-H2-HT - 9753 3108 60 -0.834 17.1041316721 12.1773485312 14.3373584867 # SOLV-3108-TIP3-OH2-OT - 9754 3108 18 0.417 16.9545164862 12.2600326145 15.2900739645 # SOLV-3108-TIP3-H1-HT - 9755 3108 18 0.417 17.9138697976 11.6174567271 14.3028672800 # SOLV-3108-TIP3-H2-HT - 9756 3109 60 -0.834 -12.2114417416 23.8068604225 20.4990103697 # SOLV-3109-TIP3-OH2-OT - 9757 3109 18 0.417 -12.7868833221 24.5996303441 20.5247294698 # SOLV-3109-TIP3-H1-HT - 9758 3109 18 0.417 -12.7041950077 23.3063266299 19.8129899497 # SOLV-3109-TIP3-H2-HT - 9759 3110 60 -0.834 -22.9998043418 20.6820673636 19.6015884446 # SOLV-3110-TIP3-OH2-OT - 9760 3110 18 0.417 -22.9758428332 21.5141890027 20.1047341187 # SOLV-3110-TIP3-H1-HT - 9761 3110 18 0.417 -23.9201540639 20.5988813853 19.3308227835 # SOLV-3110-TIP3-H2-HT - 9762 3111 60 -0.834 -22.0852055764 22.5455559224 21.5310195342 # SOLV-3111-TIP3-OH2-OT - 9763 3111 18 0.417 -22.3700490292 21.8280263454 22.1264051573 # SOLV-3111-TIP3-H1-HT - 9764 3111 18 0.417 -21.1298440602 22.3596917441 21.4789119453 # SOLV-3111-TIP3-H2-HT - 9765 3112 60 -0.834 -18.1891045908 17.9108281665 22.3264168263 # SOLV-3112-TIP3-OH2-OT - 9766 3112 18 0.417 -18.1743273926 18.7723133719 21.8622973190 # SOLV-3112-TIP3-H1-HT - 9767 3112 18 0.417 -18.8951241808 17.4579636121 21.8224773556 # SOLV-3112-TIP3-H2-HT - 9768 3113 60 -0.834 -10.4803567213 18.1811460378 20.2515869771 # SOLV-3113-TIP3-OH2-OT - 9769 3113 18 0.417 -9.9782413329 17.7521809333 20.9891258586 # SOLV-3113-TIP3-H1-HT - 9770 3113 18 0.417 -9.7506929728 18.6120587348 19.7720510611 # SOLV-3113-TIP3-H2-HT - 9771 3114 60 -0.834 -22.0699323519 20.0373606228 22.6933864482 # SOLV-3114-TIP3-OH2-OT - 9772 3114 18 0.417 -21.3654464301 19.6884011298 23.2618958887 # SOLV-3114-TIP3-H1-HT - 9773 3114 18 0.417 -21.7703051723 19.7190796616 21.8169171789 # SOLV-3114-TIP3-H2-HT - 9774 3115 60 -0.834 -16.5583602329 21.5258445641 22.4160336711 # SOLV-3115-TIP3-OH2-OT - 9775 3115 18 0.417 -15.7714227305 20.9399831115 22.4599915239 # SOLV-3115-TIP3-H1-HT - 9776 3115 18 0.417 -17.0990495946 21.0434483459 21.7533075413 # SOLV-3115-TIP3-H2-HT - 9777 3116 60 -0.834 -9.2914566166 17.0520910603 22.3465326084 # SOLV-3116-TIP3-OH2-OT - 9778 3116 18 0.417 -9.8457235695 16.2689077661 22.5433918837 # SOLV-3116-TIP3-H1-HT - 9779 3116 18 0.417 -8.7891721286 17.1616827294 23.1795304344 # SOLV-3116-TIP3-H2-HT - 9780 3117 60 -0.834 -15.8229355776 14.0370855286 23.4487152521 # SOLV-3117-TIP3-OH2-OT - 9781 3117 18 0.417 -15.7214728964 13.1954809532 23.9226983845 # SOLV-3117-TIP3-H1-HT - 9782 3117 18 0.417 -16.2955870027 14.5547443607 24.1178801955 # SOLV-3117-TIP3-H2-HT - 9783 3118 60 -0.834 -13.4172036423 22.7630491349 18.2430476424 # SOLV-3118-TIP3-OH2-OT - 9784 3118 18 0.417 -14.1731205208 23.1729424647 17.8037729405 # SOLV-3118-TIP3-H1-HT - 9785 3118 18 0.417 -12.7439540494 22.7566823786 17.5344009205 # SOLV-3118-TIP3-H2-HT - 9786 3119 60 -0.834 -13.2127614741 21.4385700678 15.0411033008 # SOLV-3119-TIP3-OH2-OT - 9787 3119 18 0.417 -12.5332399639 21.7370227292 15.6746490055 # SOLV-3119-TIP3-H1-HT - 9788 3119 18 0.417 -12.6689397464 20.8574738044 14.4744415727 # SOLV-3119-TIP3-H2-HT - 9789 3120 60 -0.834 -9.9849249233 22.7986865221 19.1450747967 # SOLV-3120-TIP3-OH2-OT - 9790 3120 18 0.417 -10.6561421166 23.0028808407 19.8275868275 # SOLV-3120-TIP3-H1-HT - 9791 3120 18 0.417 -9.2893406805 22.3520338875 19.6791034656 # SOLV-3120-TIP3-H2-HT - 9792 3121 60 -0.834 -19.1230999697 22.9201931771 21.2436642749 # SOLV-3121-TIP3-OH2-OT - 9793 3121 18 0.417 -18.8886080707 22.7693968876 20.3033840842 # SOLV-3121-TIP3-H1-HT - 9794 3121 18 0.417 -18.2528382929 22.8302194305 21.6631832024 # SOLV-3121-TIP3-H2-HT - 9795 3122 60 -0.834 -11.1783251143 22.3400474344 16.6817101152 # SOLV-3122-TIP3-OH2-OT - 9796 3122 18 0.417 -10.6436954830 22.6291991955 17.4527317118 # SOLV-3122-TIP3-H1-HT - 9797 3122 18 0.417 -10.6039549330 22.6264950600 15.9288739284 # SOLV-3122-TIP3-H2-HT - 9798 3123 60 -0.834 -7.3241145218 13.8668110085 16.6997729679 # SOLV-3123-TIP3-OH2-OT - 9799 3123 18 0.417 -8.1926144156 14.1665367179 17.0402121914 # SOLV-3123-TIP3-H1-HT - 9800 3123 18 0.417 -6.9488108483 14.7135361638 16.3743162453 # SOLV-3123-TIP3-H2-HT - 9801 3124 60 -0.834 -19.2612701995 22.7706827190 18.4592917433 # SOLV-3124-TIP3-OH2-OT - 9802 3124 18 0.417 -19.5438500732 23.5316726389 17.9341351231 # SOLV-3124-TIP3-H1-HT - 9803 3124 18 0.417 -19.9334035534 22.1118673413 18.2484648020 # SOLV-3124-TIP3-H2-HT - 9804 3125 60 -0.834 -9.4596092782 22.9238726287 14.6597127781 # SOLV-3125-TIP3-OH2-OT - 9805 3125 18 0.417 -9.3886116705 23.2395918823 13.7518546626 # SOLV-3125-TIP3-H1-HT - 9806 3125 18 0.417 -8.7343428903 23.4247205828 15.0953694020 # SOLV-3125-TIP3-H2-HT - 9807 3126 60 -0.834 -13.9815071907 17.0676740886 15.4001590152 # SOLV-3126-TIP3-OH2-OT - 9808 3126 18 0.417 -14.7352587383 17.6164655847 15.5935016834 # SOLV-3126-TIP3-H1-HT - 9809 3126 18 0.417 -14.3650592498 16.4207570334 14.7690328346 # SOLV-3126-TIP3-H2-HT - 9810 3127 60 -0.834 -18.1099903363 20.0704197226 20.6404701462 # SOLV-3127-TIP3-OH2-OT - 9811 3127 18 0.417 -19.0862968700 20.0327556727 20.5183414245 # SOLV-3127-TIP3-H1-HT - 9812 3127 18 0.417 -17.8316172514 19.6972796028 19.7751483437 # SOLV-3127-TIP3-H2-HT - 9813 3128 60 -0.834 -12.7436935683 20.3695638023 19.4591100482 # SOLV-3128-TIP3-OH2-OT - 9814 3128 18 0.417 -13.0258894075 21.1926613074 19.0090294143 # SOLV-3128-TIP3-H1-HT - 9815 3128 18 0.417 -12.0158945144 20.0580632501 18.8837708309 # SOLV-3128-TIP3-H2-HT - 9816 3129 60 -0.834 -11.8841303802 19.8997932150 22.0070283414 # SOLV-3129-TIP3-OH2-OT - 9817 3129 18 0.417 -12.2587466714 20.2898074632 21.1882175824 # SOLV-3129-TIP3-H1-HT - 9818 3129 18 0.417 -11.4350810177 19.1341039280 21.5980007567 # SOLV-3129-TIP3-H2-HT - 9819 3130 60 -0.834 -17.1215771656 17.7494922585 14.3733283080 # SOLV-3130-TIP3-OH2-OT - 9820 3130 18 0.417 -17.3205740142 18.4528895115 15.0279885636 # SOLV-3130-TIP3-H1-HT - 9821 3130 18 0.417 -17.7656959334 18.0148088509 13.6926616225 # SOLV-3130-TIP3-H2-HT - 9822 3131 60 -0.834 -23.1199460722 17.5905640777 21.1228586261 # SOLV-3131-TIP3-OH2-OT - 9823 3131 18 0.417 -22.7549725855 17.4587907957 22.0231172349 # SOLV-3131-TIP3-H1-HT - 9824 3131 18 0.417 -22.7865709820 16.8129917018 20.6581253152 # SOLV-3131-TIP3-H2-HT - 9825 3132 60 -0.834 -22.3253078735 18.2154359553 17.2653943383 # SOLV-3132-TIP3-OH2-OT - 9826 3132 18 0.417 -21.8735592990 18.8541099159 16.6784141619 # SOLV-3132-TIP3-H1-HT - 9827 3132 18 0.417 -23.0389874850 17.9225172830 16.6732305964 # SOLV-3132-TIP3-H2-HT - 9828 3133 60 -0.834 -15.5694572861 17.4741200739 21.3602142402 # SOLV-3133-TIP3-OH2-OT - 9829 3133 18 0.417 -16.4229940765 17.6029966701 21.8147541981 # SOLV-3133-TIP3-H1-HT - 9830 3133 18 0.417 -15.0312522888 17.0627467552 22.0627913368 # SOLV-3133-TIP3-H2-HT - 9831 3134 60 -0.834 -20.7018662606 19.4239942803 20.2973461208 # SOLV-3134-TIP3-OH2-OT - 9832 3134 18 0.417 -21.5236483919 19.6777751386 19.8194978183 # SOLV-3134-TIP3-H1-HT - 9833 3134 18 0.417 -20.6107066697 18.4774079285 20.0695772210 # SOLV-3134-TIP3-H2-HT - 9834 3135 60 -0.834 -17.4485005597 18.9093482565 18.2571305521 # SOLV-3135-TIP3-OH2-OT - 9835 3135 18 0.417 -16.4710172506 18.9559213912 18.3178800202 # SOLV-3135-TIP3-H1-HT - 9836 3135 18 0.417 -17.6418491552 19.3353327943 17.3956290947 # SOLV-3135-TIP3-H2-HT - 9837 3136 60 -0.834 -17.9323046423 19.8915231858 15.7167754850 # SOLV-3136-TIP3-OH2-OT - 9838 3136 18 0.417 -18.5849685762 19.9298661166 14.9892397551 # SOLV-3136-TIP3-H1-HT - 9839 3136 18 0.417 -17.2504997271 20.5241297194 15.3994355493 # SOLV-3136-TIP3-H2-HT - 9840 3137 60 -0.834 -14.4077618448 19.9419391505 23.1459164403 # SOLV-3137-TIP3-OH2-OT - 9841 3137 18 0.417 -13.5344019026 19.8841522980 22.7093900751 # SOLV-3137-TIP3-H1-HT - 9842 3137 18 0.417 -14.3437437990 19.2371361843 23.8034185900 # SOLV-3137-TIP3-H2-HT - 9843 3138 60 -0.834 -19.8609321829 16.7348364168 20.3718757623 # SOLV-3138-TIP3-OH2-OT - 9844 3138 18 0.417 -20.4140649045 15.9249532186 20.4737317006 # SOLV-3138-TIP3-H1-HT - 9845 3138 18 0.417 -19.1523769903 16.4087353512 19.8141343183 # SOLV-3138-TIP3-H2-HT - 9846 3139 60 -0.834 -11.3397228709 17.5062723310 15.9979798673 # SOLV-3139-TIP3-OH2-OT - 9847 3139 18 0.417 -12.3056436281 17.4891622489 15.8094285416 # SOLV-3139-TIP3-H1-HT - 9848 3139 18 0.417 -11.2067780055 18.3788283132 16.4216237339 # SOLV-3139-TIP3-H2-HT - 9849 3140 60 -0.834 -10.7114494843 19.7158332891 17.5944528835 # SOLV-3140-TIP3-OH2-OT - 9850 3140 18 0.417 -9.7919815798 19.6085360745 17.9086545742 # SOLV-3140-TIP3-H1-HT - 9851 3140 18 0.417 -10.7014094886 20.6130551936 17.2144073534 # SOLV-3140-TIP3-H2-HT - 9852 3141 60 -0.834 -6.0661938556 19.9556097840 17.2624820055 # SOLV-3141-TIP3-OH2-OT - 9853 3141 18 0.417 -6.5300245426 19.7707813570 16.4094523132 # SOLV-3141-TIP3-H1-HT - 9854 3141 18 0.417 -5.8536942713 20.8990226768 17.0862168989 # SOLV-3141-TIP3-H2-HT - 9855 3142 60 -0.834 -21.9872233935 22.4636502692 15.1998465200 # SOLV-3142-TIP3-OH2-OT - 9856 3142 18 0.417 -21.3508491379 23.0569712341 15.6393620859 # SOLV-3142-TIP3-H1-HT - 9857 3142 18 0.417 -22.7876887163 22.9158231555 15.5004083756 # SOLV-3142-TIP3-H2-HT - 9858 3143 60 -0.834 -11.6358049125 16.4001541484 18.5000498454 # SOLV-3143-TIP3-OH2-OT - 9859 3143 18 0.417 -11.5420166428 16.7757963333 17.5996387412 # SOLV-3143-TIP3-H1-HT - 9860 3143 18 0.417 -11.2415841893 17.1133986411 19.0519095062 # SOLV-3143-TIP3-H2-HT - 9861 3144 60 -0.834 -14.8285255092 18.5749394969 18.9704438362 # SOLV-3144-TIP3-OH2-OT - 9862 3144 18 0.417 -14.0892283751 19.1711620741 19.2014858218 # SOLV-3144-TIP3-H1-HT - 9863 3144 18 0.417 -15.0575948810 18.2146768892 19.8574962470 # SOLV-3144-TIP3-H2-HT - 9864 3145 60 -0.834 -13.8429400063 15.5567793048 19.8772218955 # SOLV-3145-TIP3-OH2-OT - 9865 3145 18 0.417 -13.8000247982 15.9894411262 20.7548027852 # SOLV-3145-TIP3-H1-HT - 9866 3145 18 0.417 -13.0361889018 15.9230129921 19.4522272034 # SOLV-3145-TIP3-H2-HT - 9867 3146 60 -0.834 -9.3703580552 20.8026996735 22.9664156808 # SOLV-3146-TIP3-OH2-OT - 9868 3146 18 0.417 -10.2958533525 20.5330437733 22.8110249887 # SOLV-3146-TIP3-H1-HT - 9869 3146 18 0.417 -9.2823747369 20.7044648584 23.9242784006 # SOLV-3146-TIP3-H2-HT - 9870 3147 60 -0.834 -21.6634470450 19.7310386489 15.1519432225 # SOLV-3147-TIP3-OH2-OT - 9871 3147 18 0.417 -21.8019085683 20.6988276874 15.1541131769 # SOLV-3147-TIP3-H1-HT - 9872 3147 18 0.417 -22.2730500378 19.4194532098 14.4755151143 # SOLV-3147-TIP3-H2-HT - 9873 3148 60 -0.834 -20.6329026685 14.6648732045 23.5114757231 # SOLV-3148-TIP3-OH2-OT - 9874 3148 18 0.417 -20.7846384961 14.3090163812 22.6215932841 # SOLV-3148-TIP3-H1-HT - 9875 3148 18 0.417 -20.6975923451 13.8427716231 24.0568029459 # SOLV-3148-TIP3-H2-HT - 9876 3149 60 -0.834 -17.6230424889 23.2933601563 16.1622447227 # SOLV-3149-TIP3-OH2-OT - 9877 3149 18 0.417 -17.7103665529 23.0341088766 17.0900384214 # SOLV-3149-TIP3-H1-HT - 9878 3149 18 0.417 -16.9013819505 22.7248159435 15.8419977977 # SOLV-3149-TIP3-H2-HT - 9879 3150 60 -0.834 -15.9267566265 21.5191837488 14.8498970429 # SOLV-3150-TIP3-OH2-OT - 9880 3150 18 0.417 -15.9753697211 21.7847748436 13.9023671723 # SOLV-3150-TIP3-H1-HT - 9881 3150 18 0.417 -14.9477430826 21.4771902388 14.9582881509 # SOLV-3150-TIP3-H2-HT - 9882 3151 60 -0.834 -5.6587126407 22.7377217164 19.9470229378 # SOLV-3151-TIP3-OH2-OT - 9883 3151 18 0.417 -6.4919838585 22.3586830164 20.3002337842 # SOLV-3151-TIP3-H1-HT - 9884 3151 18 0.417 -5.0710069587 22.7454885410 20.7319165726 # SOLV-3151-TIP3-H2-HT - 9885 3152 60 -0.834 -5.5718053853 22.6128356171 16.6898822936 # SOLV-3152-TIP3-OH2-OT - 9886 3152 18 0.417 -6.3537919749 23.0930175854 16.3426648583 # SOLV-3152-TIP3-H1-HT - 9887 3152 18 0.417 -5.4305345502 23.0805056119 17.5269991491 # SOLV-3152-TIP3-H2-HT - 9888 3153 60 -0.834 -7.1481860917 19.8733895016 14.8042381681 # SOLV-3153-TIP3-OH2-OT - 9889 3153 18 0.417 -7.2453603631 20.3929024784 13.9986151308 # SOLV-3153-TIP3-H1-HT - 9890 3153 18 0.417 -7.4388876938 18.9891945296 14.4824201407 # SOLV-3153-TIP3-H2-HT - 9891 3154 60 -0.834 -8.0938296380 21.4154519301 20.6238857340 # SOLV-3154-TIP3-OH2-OT - 9892 3154 18 0.417 -8.0616066347 20.5019200142 20.2891958856 # SOLV-3154-TIP3-H1-HT - 9893 3154 18 0.417 -8.4712547167 21.2763549882 21.5246355917 # SOLV-3154-TIP3-H2-HT - 9894 3155 60 -0.834 -7.9391912619 17.4474969880 13.9537674440 # SOLV-3155-TIP3-OH2-OT - 9895 3155 18 0.417 -7.4462556980 16.8391543992 14.5400786341 # SOLV-3155-TIP3-H1-HT - 9896 3155 18 0.417 -8.7568065388 16.9642149739 13.7548004207 # SOLV-3155-TIP3-H2-HT - 9897 3156 60 -0.834 -8.1958618480 19.0696124992 18.8656955061 # SOLV-3156-TIP3-OH2-OT - 9898 3156 18 0.417 -7.9331549741 18.1209117768 18.9397731683 # SOLV-3156-TIP3-H1-HT - 9899 3156 18 0.417 -7.4287269433 19.4093053463 18.3587789393 # SOLV-3156-TIP3-H2-HT - 9900 3157 60 -0.834 -7.6511604898 16.3595758358 18.9844260609 # SOLV-3157-TIP3-OH2-OT - 9901 3157 18 0.417 -7.4612033009 15.9396879780 19.8517993597 # SOLV-3157-TIP3-H1-HT - 9902 3157 18 0.417 -8.3056369919 15.7300792315 18.6207942082 # SOLV-3157-TIP3-H2-HT - 9903 3158 60 -0.834 -22.0727692328 17.0082544390 23.6458792382 # SOLV-3158-TIP3-OH2-OT - 9904 3158 18 0.417 -21.5565817711 16.1841141335 23.4994091594 # SOLV-3158-TIP3-H1-HT - 9905 3158 18 0.417 -21.7500813368 17.2178037173 24.5382974315 # SOLV-3158-TIP3-H2-HT - 9906 3159 60 -0.834 -6.1230627817 16.0760846020 15.5883980382 # SOLV-3159-TIP3-OH2-OT - 9907 3159 18 0.417 -5.6492267455 15.5048860022 14.9484703173 # SOLV-3159-TIP3-H1-HT - 9908 3159 18 0.417 -5.4062164723 16.6694546791 15.8982710857 # SOLV-3159-TIP3-H2-HT - 9909 3160 60 -0.834 -23.1178259480 16.0680786951 18.5509700875 # SOLV-3160-TIP3-OH2-OT - 9910 3160 18 0.417 -24.0198830942 16.4109574911 18.5067628979 # SOLV-3160-TIP3-H1-HT - 9911 3160 18 0.417 -22.6223277953 16.8765156662 18.2694493825 # SOLV-3160-TIP3-H2-HT - 9912 3161 60 -0.834 -13.7248133623 15.8747679113 22.6929954726 # SOLV-3161-TIP3-OH2-OT - 9913 3161 18 0.417 -14.2095703484 15.1085427667 23.0603719384 # SOLV-3161-TIP3-H1-HT - 9914 3161 18 0.417 -12.7977583895 15.6044158582 22.8024216309 # SOLV-3161-TIP3-H2-HT - 9915 3162 60 -0.834 -8.2088516085 13.6909489060 22.9477821154 # SOLV-3162-TIP3-OH2-OT - 9916 3162 18 0.417 -7.6648678361 14.3541177435 22.4719796747 # SOLV-3162-TIP3-H1-HT - 9917 3162 18 0.417 -9.0296345068 14.1680813023 23.1267070607 # SOLV-3162-TIP3-H2-HT - 9918 3163 60 -0.834 -6.6698290780 15.1710199777 21.2492698022 # SOLV-3163-TIP3-OH2-OT - 9919 3163 18 0.417 -5.9645175948 14.5420148769 20.9869054917 # SOLV-3163-TIP3-H1-HT - 9920 3163 18 0.417 -6.1296440756 15.9749447885 21.4297450566 # SOLV-3163-TIP3-H2-HT - 9921 3164 60 -0.834 -21.2144704067 14.3848520470 20.5919404820 # SOLV-3164-TIP3-OH2-OT - 9922 3164 18 0.417 -22.0652402193 14.0779641759 20.2453099370 # SOLV-3164-TIP3-H1-HT - 9923 3164 18 0.417 -20.6933053753 13.5547875888 20.5762577770 # SOLV-3164-TIP3-H2-HT - 9924 3165 60 -0.834 -22.4192961653 14.3044626725 16.4195527601 # SOLV-3165-TIP3-OH2-OT - 9925 3165 18 0.417 -21.8667114081 14.7337968463 15.7409985981 # SOLV-3165-TIP3-H1-HT - 9926 3165 18 0.417 -22.6334807298 15.0668973256 16.9803435524 # SOLV-3165-TIP3-H2-HT - 9927 3166 60 -0.834 -16.3953458062 14.2281851162 20.7161407450 # SOLV-3166-TIP3-OH2-OT - 9928 3166 18 0.417 -15.4857307519 14.5615765561 20.6994628533 # SOLV-3166-TIP3-H1-HT - 9929 3166 18 0.417 -16.4878929365 14.0980246635 21.6848439036 # SOLV-3166-TIP3-H2-HT - 9930 3167 60 -0.834 -10.8014768337 14.8045625083 22.3369213803 # SOLV-3167-TIP3-OH2-OT - 9931 3167 18 0.417 -10.5219815592 14.5885792207 21.4385757984 # SOLV-3167-TIP3-H1-HT - 9932 3167 18 0.417 -11.2968644113 13.9817574844 22.5670107038 # SOLV-3167-TIP3-H2-HT - 9933 3168 60 -0.834 -9.6271875167 14.6068528721 18.0715162496 # SOLV-3168-TIP3-OH2-OT - 9934 3168 18 0.417 -10.3843063231 15.2148898188 18.2027305890 # SOLV-3168-TIP3-H1-HT - 9935 3168 18 0.417 -10.0686602721 13.7481747167 18.2324448521 # SOLV-3168-TIP3-H2-HT - 9936 3169 60 -0.834 -20.5051559164 15.8898857874 14.9802929448 # SOLV-3169-TIP3-OH2-OT - 9937 3169 18 0.417 -19.9395476212 15.3265320139 14.4115028725 # SOLV-3169-TIP3-H1-HT - 9938 3169 18 0.417 -19.8612696459 16.3892335851 15.4946613283 # SOLV-3169-TIP3-H2-HT - 9939 3170 60 -0.834 6.6511299080 23.7916410120 20.4935087559 # SOLV-3170-TIP3-OH2-OT - 9940 3170 18 0.417 6.0763371090 24.5840014928 20.5144328931 # SOLV-3170-TIP3-H1-HT - 9941 3170 18 0.417 6.1761949278 23.2987252293 19.7896780447 # SOLV-3170-TIP3-H2-HT - 9942 3171 60 -0.834 -4.1625220154 20.3617393258 19.2712646484 # SOLV-3171-TIP3-OH2-OT - 9943 3171 18 0.417 -4.5591265748 21.1970735232 19.5706228550 # SOLV-3171-TIP3-H1-HT - 9944 3171 18 0.417 -4.8344480237 20.0595028561 18.6369180671 # SOLV-3171-TIP3-H2-HT - 9945 3172 60 -0.834 -3.5866210619 22.6037094964 21.7806298531 # SOLV-3172-TIP3-OH2-OT - 9946 3172 18 0.417 -3.6329347993 21.8028876364 22.3444324020 # SOLV-3172-TIP3-H1-HT - 9947 3172 18 0.417 -2.6387721018 22.5999596326 21.6014582623 # SOLV-3172-TIP3-H2-HT - 9948 3173 60 -0.834 0.7104236592 17.8290925916 22.2628290238 # SOLV-3173-TIP3-OH2-OT - 9949 3173 18 0.417 0.6801298618 18.6985432518 21.8140184173 # SOLV-3173-TIP3-H1-HT - 9950 3173 18 0.417 0.1130131016 17.3184326191 21.6808604118 # SOLV-3173-TIP3-H2-HT - 9951 3174 60 -0.834 8.3863033841 18.1990120156 20.2700710867 # SOLV-3174-TIP3-OH2-OT - 9952 3174 18 0.417 8.8945062019 17.7547935551 20.9935489430 # SOLV-3174-TIP3-H1-HT - 9953 3174 18 0.417 9.1164914446 18.6078246961 19.7709008325 # SOLV-3174-TIP3-H2-HT - 9954 3175 60 -0.834 -2.8877459276 20.1616944257 22.7894565806 # SOLV-3175-TIP3-OH2-OT - 9955 3175 18 0.417 -2.2223972526 19.6428377615 23.2542579853 # SOLV-3175-TIP3-H1-HT - 9956 3175 18 0.417 -2.7531591102 19.8163703115 21.8837967978 # SOLV-3175-TIP3-H2-HT - 9957 3176 60 -0.834 2.2922747720 21.5521844155 22.3481365578 # SOLV-3176-TIP3-OH2-OT - 9958 3176 18 0.417 3.0908795737 20.9887661953 22.4175072902 # SOLV-3176-TIP3-H1-HT - 9959 3176 18 0.417 1.7477205694 21.0215096189 21.7267198989 # SOLV-3176-TIP3-H2-HT - 9960 3177 60 -0.834 9.5925998338 17.0109632406 22.3264938419 # SOLV-3177-TIP3-OH2-OT - 9961 3177 18 0.417 9.0355140830 16.2220160708 22.4948467192 # SOLV-3177-TIP3-H1-HT - 9962 3177 18 0.417 10.0463060504 17.1240528245 23.1862094731 # SOLV-3177-TIP3-H2-HT - 9963 3178 60 -0.834 3.1583685218 14.0494144915 23.2993668019 # SOLV-3178-TIP3-OH2-OT - 9964 3178 18 0.417 3.3017044061 13.2218145055 23.7825966322 # SOLV-3178-TIP3-H1-HT - 9965 3178 18 0.417 2.5766112203 14.5263323746 23.9094019838 # SOLV-3178-TIP3-H2-HT - 9966 3179 60 -0.834 5.4566740524 22.7712399612 18.2124345840 # SOLV-3179-TIP3-OH2-OT - 9967 3179 18 0.417 4.6877907359 23.0763058023 17.7148826075 # SOLV-3179-TIP3-H1-HT - 9968 3179 18 0.417 6.1489232056 22.7380169854 17.5208007873 # SOLV-3179-TIP3-H2-HT - 9969 3180 60 -0.834 5.6491477163 21.5403846249 15.0206363396 # SOLV-3180-TIP3-OH2-OT - 9970 3180 18 0.417 6.3441829564 21.7568428229 15.6715109021 # SOLV-3180-TIP3-H1-HT - 9971 3180 18 0.417 6.1406149146 20.8963187874 14.4707108462 # SOLV-3180-TIP3-H2-HT - 9972 3181 60 -0.834 8.8843071106 22.7891938964 19.1363736691 # SOLV-3181-TIP3-OH2-OT - 9973 3181 18 0.417 8.2208438464 22.9842500033 19.8275331464 # SOLV-3181-TIP3-H1-HT - 9974 3181 18 0.417 9.5850515180 22.3376936024 19.6597481613 # SOLV-3181-TIP3-H2-HT - 9975 3182 60 -0.834 -0.2043179513 23.0093001684 21.2892001455 # SOLV-3182-TIP3-OH2-OT - 9976 3182 18 0.417 -0.0335201775 22.8159634927 20.3444178535 # SOLV-3182-TIP3-H1-HT - 9977 3182 18 0.417 0.6387212526 22.7444921745 21.6919709863 # SOLV-3182-TIP3-H2-HT - 9978 3183 60 -0.834 7.6951968187 22.3322128497 16.6791881016 # SOLV-3183-TIP3-OH2-OT - 9979 3183 18 0.417 8.2406888289 22.6087029747 17.4470842561 # SOLV-3183-TIP3-H1-HT - 9980 3183 18 0.417 8.2709286624 22.6136422876 15.9235902103 # SOLV-3183-TIP3-H2-HT - 9981 3184 60 -0.834 11.5308445061 13.8462422497 16.7211456406 # SOLV-3184-TIP3-OH2-OT - 9982 3184 18 0.417 10.6526980171 14.1361872372 17.0457788843 # SOLV-3184-TIP3-H1-HT - 9983 3184 18 0.417 11.8964487592 14.6995605565 16.4016045953 # SOLV-3184-TIP3-H2-HT - 9984 3185 60 -0.834 -0.5147541886 22.7857533767 18.4881885374 # SOLV-3185-TIP3-OH2-OT - 9985 3185 18 0.417 -0.7008889935 23.4812589644 17.8411477458 # SOLV-3185-TIP3-H1-HT - 9986 3185 18 0.417 -0.9278524502 22.0125695910 18.0848888685 # SOLV-3185-TIP3-H2-HT - 9987 3186 60 -0.834 9.3908616178 22.9575301202 14.6735603251 # SOLV-3186-TIP3-OH2-OT - 9988 3186 18 0.417 9.4507080658 23.2614197389 13.7595740962 # SOLV-3186-TIP3-H1-HT - 9989 3186 18 0.417 10.1362840271 23.4434037789 15.0909836125 # SOLV-3186-TIP3-H2-HT - 9990 3187 60 -0.834 4.8412547269 17.0013016027 15.3416519097 # SOLV-3187-TIP3-OH2-OT - 9991 3187 18 0.417 4.2529502700 16.9356181657 16.1193195094 # SOLV-3187-TIP3-H1-HT - 9992 3187 18 0.417 4.4028747363 16.3501462146 14.7553095930 # SOLV-3187-TIP3-H2-HT - 9993 3188 60 -0.834 0.6560515496 20.0702212471 20.6743745711 # SOLV-3188-TIP3-OH2-OT - 9994 3188 18 0.417 -0.3170502491 19.9730994762 20.5755772613 # SOLV-3188-TIP3-H1-HT - 9995 3188 18 0.417 0.9348196244 19.7726643589 19.7787112250 # SOLV-3188-TIP3-H2-HT - 9996 3189 60 -0.834 6.1358616554 20.4245900986 19.4845499805 # SOLV-3189-TIP3-OH2-OT - 9997 3189 18 0.417 5.8588708179 21.2301481779 19.0009165004 # SOLV-3189-TIP3-H1-HT - 9998 3189 18 0.417 6.8450585872 20.0735747592 18.9058386122 # SOLV-3189-TIP3-H2-HT - 9999 3190 60 -0.834 6.9826236436 19.9171800370 22.0181967600 # SOLV-3190-TIP3-OH2-OT - 10000 3190 18 0.417 6.6192356859 20.3238162940 21.2024326172 # SOLV-3190-TIP3-H1-HT - 10001 3190 18 0.417 7.4095528133 19.1410932837 21.6032812558 # SOLV-3190-TIP3-H2-HT - 10002 3191 60 -0.834 1.7239981954 17.5955787823 14.1833325651 # SOLV-3191-TIP3-OH2-OT - 10003 3191 18 0.417 1.3131881865 17.4017613914 15.0501998799 # SOLV-3191-TIP3-H1-HT - 10004 3191 18 0.417 1.0964256372 18.2536907506 13.8268140217 # SOLV-3191-TIP3-H2-HT - 10005 3192 60 -0.834 -4.9104655254 17.2121584543 21.4300723432 # SOLV-3192-TIP3-OH2-OT - 10006 3192 18 0.417 -4.3167392227 17.3589519185 22.1950611933 # SOLV-3192-TIP3-H1-HT - 10007 3192 18 0.417 -4.2975978781 17.0016396408 20.7143363673 # SOLV-3192-TIP3-H2-HT - 10008 3193 60 -0.834 -4.2688862524 17.8947032880 16.6137409042 # SOLV-3193-TIP3-OH2-OT - 10009 3193 18 0.417 -3.5883282830 18.3781907877 16.0948557795 # SOLV-3193-TIP3-H1-HT - 10010 3193 18 0.417 -4.8325333564 18.6431756017 16.8859254396 # SOLV-3193-TIP3-H2-HT - 10011 3194 60 -0.834 3.4142770379 17.4960712001 21.4766059058 # SOLV-3194-TIP3-OH2-OT - 10012 3194 18 0.417 2.5331120438 17.5373209151 21.8957663902 # SOLV-3194-TIP3-H1-HT - 10013 3194 18 0.417 3.9313069800 17.0121205360 22.1551114988 # SOLV-3194-TIP3-H2-HT - 10014 3195 60 -0.834 -1.9184006564 19.2452986171 20.3773668793 # SOLV-3195-TIP3-OH2-OT - 10015 3195 18 0.417 -2.6997043135 19.4981071011 19.8342067131 # SOLV-3195-TIP3-H1-HT - 10016 3195 18 0.417 -1.7041526469 18.3424052149 20.0659954927 # SOLV-3195-TIP3-H2-HT - 10017 3196 60 -0.834 1.3079321049 19.2139182073 18.1814581102 # SOLV-3196-TIP3-OH2-OT - 10018 3196 18 0.417 2.2823718407 19.2202844129 18.2606454185 # SOLV-3196-TIP3-H1-HT - 10019 3196 18 0.417 1.1480906213 19.6836127030 17.3306990737 # SOLV-3196-TIP3-H2-HT - 10020 3197 60 -0.834 0.7400084185 20.2788845293 15.7383116800 # SOLV-3197-TIP3-OH2-OT - 10021 3197 18 0.417 0.2626934874 19.9941632628 14.9374705577 # SOLV-3197-TIP3-H1-HT - 10022 3197 18 0.417 1.5274061227 20.7084285694 15.3431145748 # SOLV-3197-TIP3-H2-HT - 10023 3198 60 -0.834 4.4808392623 20.0302920981 23.2105674906 # SOLV-3198-TIP3-OH2-OT - 10024 3198 18 0.417 5.3516496311 19.9554281475 22.7666955380 # SOLV-3198-TIP3-H1-HT - 10025 3198 18 0.417 4.4164444967 19.1720371563 23.6482467800 # SOLV-3198-TIP3-H2-HT - 10026 3199 60 -0.834 -0.8342685105 16.6405852168 20.1720848115 # SOLV-3199-TIP3-OH2-OT - 10027 3199 18 0.417 -1.3984326774 15.8549264736 20.3625871980 # SOLV-3199-TIP3-H1-HT - 10028 3199 18 0.417 -0.2017738734 16.2548862488 19.5534503997 # SOLV-3199-TIP3-H2-HT - 10029 3200 60 -0.834 7.3865095279 17.4778078668 16.0620152246 # SOLV-3200-TIP3-OH2-OT - 10030 3200 18 0.417 6.4367190179 17.4545178840 15.7914800841 # SOLV-3200-TIP3-H1-HT - 10031 3200 18 0.417 7.4898480143 18.3702592791 16.4453722416 # SOLV-3200-TIP3-H2-HT - 10032 3201 60 -0.834 8.1092884449 19.7162621027 17.6062905803 # SOLV-3201-TIP3-OH2-OT - 10033 3201 18 0.417 9.0334501496 19.5760522969 17.8881427104 # SOLV-3201-TIP3-H1-HT - 10034 3201 18 0.417 8.1465389308 20.5960207569 17.1895055496 # SOLV-3201-TIP3-H2-HT - 10035 3202 60 -0.834 12.8012994817 19.9404876256 17.2629538611 # SOLV-3202-TIP3-OH2-OT - 10036 3202 18 0.417 12.3427163073 19.7512678723 16.4075264968 # SOLV-3202-TIP3-H1-HT - 10037 3202 18 0.417 13.0016708348 20.8878933719 17.0888259031 # SOLV-3202-TIP3-H2-HT - 10038 3203 60 -0.834 -3.1000569317 22.5462510841 15.4255463037 # SOLV-3203-TIP3-OH2-OT - 10039 3203 18 0.417 -2.8674012663 23.4030578721 15.8471586219 # SOLV-3203-TIP3-H1-HT - 10040 3203 18 0.417 -4.0001230856 22.4485060358 15.8052409172 # SOLV-3203-TIP3-H2-HT - 10041 3204 60 -0.834 7.1064435605 16.3577486500 18.5921017639 # SOLV-3204-TIP3-OH2-OT - 10042 3204 18 0.417 7.1848045599 16.7290836644 17.6873948564 # SOLV-3204-TIP3-H1-HT - 10043 3204 18 0.417 7.5149544765 17.0691812143 19.1324916840 # SOLV-3204-TIP3-H2-HT - 10044 3205 60 -0.834 3.9271845222 18.8037885766 19.1504411018 # SOLV-3205-TIP3-OH2-OT - 10045 3205 18 0.417 4.7161416617 19.3533366997 19.3391465287 # SOLV-3205-TIP3-H1-HT - 10046 3205 18 0.417 3.7526514132 18.4156394899 20.0394563041 # SOLV-3205-TIP3-H2-HT - 10047 3206 60 -0.834 4.7704561977 15.4151375989 19.7008220474 # SOLV-3206-TIP3-OH2-OT - 10048 3206 18 0.417 4.7120548694 16.0137293609 20.4659671738 # SOLV-3206-TIP3-H1-HT - 10049 3206 18 0.417 5.6356491552 15.6916479284 19.3186211605 # SOLV-3206-TIP3-H2-HT - 10050 3207 60 -0.834 0.7215123096 16.9117198233 16.6677472109 # SOLV-3207-TIP3-OH2-OT - 10051 3207 18 0.417 0.6383142727 17.6907238277 17.2503836084 # SOLV-3207-TIP3-H1-HT - 10052 3207 18 0.417 1.6102141843 16.5985354572 16.9449547891 # SOLV-3207-TIP3-H2-HT - 10053 3208 60 -0.834 9.4435848803 20.8359337033 23.0072435106 # SOLV-3208-TIP3-OH2-OT - 10054 3208 18 0.417 8.5294530534 20.5724626220 22.7790644996 # SOLV-3208-TIP3-H1-HT - 10055 3208 18 0.417 9.5008255321 20.5628125294 23.9323575501 # SOLV-3208-TIP3-H2-HT - 10056 3209 60 -0.834 -2.9520442082 19.7559585070 15.0641154796 # SOLV-3209-TIP3-OH2-OT - 10057 3209 18 0.417 -2.7899324640 20.6985238585 15.2548643091 # SOLV-3209-TIP3-H1-HT - 10058 3209 18 0.417 -3.4249955614 19.7848492277 14.2273125936 # SOLV-3209-TIP3-H2-HT - 10059 3210 60 -0.834 -1.8430211720 14.8306018080 23.4431462732 # SOLV-3210-TIP3-OH2-OT - 10060 3210 18 0.417 -1.8755357655 14.6030742418 22.4910934478 # SOLV-3210-TIP3-H1-HT - 10061 3210 18 0.417 -1.9949457619 13.9557922111 23.8638008794 # SOLV-3210-TIP3-H2-HT - 10062 3211 60 -0.834 1.4169435933 23.4193625596 16.3289643417 # SOLV-3211-TIP3-OH2-OT - 10063 3211 18 0.417 1.2456866243 22.9446747103 17.1501462717 # SOLV-3211-TIP3-H1-HT - 10064 3211 18 0.417 1.9554921214 22.7830675168 15.8208754111 # SOLV-3211-TIP3-H2-HT - 10065 3212 60 -0.834 2.9130073995 21.6538066784 14.8043018163 # SOLV-3212-TIP3-OH2-OT - 10066 3212 18 0.417 2.8902004865 21.8488336669 13.8405669558 # SOLV-3212-TIP3-H1-HT - 10067 3212 18 0.417 3.8821813253 21.5361946125 14.9276593195 # SOLV-3212-TIP3-H2-HT - 10068 3213 60 -0.834 13.1928883053 22.6965273264 19.9977225286 # SOLV-3213-TIP3-OH2-OT - 10069 3213 18 0.417 12.3431319049 22.3361399690 20.3283911886 # SOLV-3213-TIP3-H1-HT - 10070 3213 18 0.417 13.7377555911 22.7422371832 20.8126168588 # SOLV-3213-TIP3-H2-HT - 10071 3214 60 -0.834 13.2891486738 22.5855188319 16.6521348458 # SOLV-3214-TIP3-OH2-OT - 10072 3214 18 0.417 12.5338137555 23.0675368268 16.2540411102 # SOLV-3214-TIP3-H1-HT - 10073 3214 18 0.417 13.4450378474 23.1230058519 17.4418964313 # SOLV-3214-TIP3-H2-HT - 10074 3215 60 -0.834 11.7407774825 19.8305060521 14.7988241912 # SOLV-3215-TIP3-OH2-OT - 10075 3215 18 0.417 11.6124610058 20.3842136066 14.0203939069 # SOLV-3215-TIP3-H1-HT - 10076 3215 18 0.417 11.4500400576 18.9579183868 14.4484450766 # SOLV-3215-TIP3-H2-HT - 10077 3216 60 -0.834 10.7460702544 21.3987688147 20.6429960479 # SOLV-3216-TIP3-OH2-OT - 10078 3216 18 0.417 10.7828347379 20.4895281595 20.2957398186 # SOLV-3216-TIP3-H1-HT - 10079 3216 18 0.417 10.3696365476 21.2530529705 21.5411970096 # SOLV-3216-TIP3-H2-HT - 10080 3217 60 -0.834 10.9160006602 17.4229442910 13.8996374860 # SOLV-3217-TIP3-OH2-OT - 10081 3217 18 0.417 11.3290685922 16.8076279492 14.5334705954 # SOLV-3217-TIP3-H1-HT - 10082 3217 18 0.417 10.0350657137 17.0345968172 13.7439533928 # SOLV-3217-TIP3-H2-HT - 10083 3218 60 -0.834 10.6663949115 19.0657359717 18.8667792472 # SOLV-3218-TIP3-OH2-OT - 10084 3218 18 0.417 10.9236560544 18.1149825429 18.9303445396 # SOLV-3218-TIP3-H1-HT - 10085 3218 18 0.417 11.4314569091 19.4050377883 18.3565922847 # SOLV-3218-TIP3-H2-HT - 10086 3219 60 -0.834 11.2188742280 16.3577101281 18.9682010732 # SOLV-3219-TIP3-OH2-OT - 10087 3219 18 0.417 11.3877573230 15.9261345633 19.8337431029 # SOLV-3219-TIP3-H1-HT - 10088 3219 18 0.417 10.5421568812 15.7524771926 18.5993299545 # SOLV-3219-TIP3-H2-HT - 10089 3220 60 -0.834 -3.1794482661 17.1962521355 23.6285100636 # SOLV-3220-TIP3-OH2-OT - 10090 3220 18 0.417 -2.7187636476 16.3513671148 23.4380342470 # SOLV-3220-TIP3-H1-HT - 10091 3220 18 0.417 -2.9142764667 17.3244472774 24.5483173719 # SOLV-3220-TIP3-H2-HT - 10092 3221 60 -0.834 12.7307083980 16.0702035619 15.6337766152 # SOLV-3221-TIP3-OH2-OT - 10093 3221 18 0.417 13.1982135989 15.5271820531 14.9668058089 # SOLV-3221-TIP3-H1-HT - 10094 3221 18 0.417 13.4368950826 16.6838501720 15.9248696832 # SOLV-3221-TIP3-H2-HT - 10095 3222 60 -0.834 -4.6097477397 16.0329461833 18.5839557136 # SOLV-3222-TIP3-OH2-OT - 10096 3222 18 0.417 -5.5719101312 16.1042943876 18.6918451539 # SOLV-3222-TIP3-H1-HT - 10097 3222 18 0.417 -4.4248649980 16.7555855015 17.9503775689 # SOLV-3222-TIP3-H2-HT - 10098 3223 60 -0.834 5.1085359557 15.9685785763 22.9194985742 # SOLV-3223-TIP3-OH2-OT - 10099 3223 18 0.417 4.5766452934 15.1623669402 23.0869509776 # SOLV-3223-TIP3-H1-HT - 10100 3223 18 0.417 6.0163224344 15.6243846048 22.9233482584 # SOLV-3223-TIP3-H2-HT - 10101 3224 60 -0.834 10.6817189607 13.7704437702 23.0105860639 # SOLV-3224-TIP3-OH2-OT - 10102 3224 18 0.417 11.1866203181 14.4112296161 22.4663577502 # SOLV-3224-TIP3-H1-HT - 10103 3224 18 0.417 9.7989511628 14.1680810471 23.0501236370 # SOLV-3224-TIP3-H2-HT - 10104 3225 60 -0.834 12.2014987747 15.1502358070 21.2188095568 # SOLV-3225-TIP3-OH2-OT - 10105 3225 18 0.417 12.9194843997 14.5352793996 20.9625959860 # SOLV-3225-TIP3-H1-HT - 10106 3225 18 0.417 12.7218905585 15.9651979243 21.4056834533 # SOLV-3225-TIP3-H2-HT - 10107 3226 60 -0.834 -2.2247366374 14.3654226470 20.6938202875 # SOLV-3226-TIP3-OH2-OT - 10108 3226 18 0.417 -3.1524942008 14.2022791240 20.4146206295 # SOLV-3226-TIP3-H1-HT - 10109 3226 18 0.417 -1.8542897806 13.4612842280 20.6048179188 # SOLV-3226-TIP3-H2-HT - 10110 3227 60 -0.834 -3.3731978749 14.2890702764 16.7483221293 # SOLV-3227-TIP3-OH2-OT - 10111 3227 18 0.417 -2.8219937385 14.9148081265 16.2493471033 # SOLV-3227-TIP3-H1-HT - 10112 3227 18 0.417 -3.7553911093 14.8562161500 17.4503172555 # SOLV-3227-TIP3-H2-HT - 10113 3228 60 -0.834 2.4435905352 14.0814668281 20.5059986355 # SOLV-3228-TIP3-OH2-OT - 10114 3228 18 0.417 3.1890956781 14.6249626708 20.1915042519 # SOLV-3228-TIP3-H1-HT - 10115 3228 18 0.417 2.6354014602 14.0334451653 21.4608863786 # SOLV-3228-TIP3-H2-HT - 10116 3229 60 -0.834 8.0690625843 14.7769879600 22.3337093788 # SOLV-3229-TIP3-OH2-OT - 10117 3229 18 0.417 8.1860154239 14.6029507383 21.3911315226 # SOLV-3229-TIP3-H1-HT - 10118 3229 18 0.417 7.5818224961 13.9619613765 22.6044707619 # SOLV-3229-TIP3-H2-HT - 10119 3230 60 -0.834 9.2362785401 14.6362965857 18.0813671657 # SOLV-3230-TIP3-OH2-OT - 10120 3230 18 0.417 8.4302447996 15.1682820488 18.2328906052 # SOLV-3230-TIP3-H1-HT - 10121 3230 18 0.417 8.8709858407 13.7322015330 18.2022792148 # SOLV-3230-TIP3-H2-HT - 10122 3231 60 -0.834 -1.3977428993 15.9757096291 15.0833472320 # SOLV-3231-TIP3-OH2-OT - 10123 3231 18 0.417 -0.8887711746 15.3844087706 14.4945340481 # SOLV-3231-TIP3-H1-HT - 10124 3231 18 0.417 -0.7013691014 16.2747870618 15.7059269934 # SOLV-3231-TIP3-H2-HT - 10125 3232 60 -0.834 3.3123864599 16.6515305400 17.6066746550 # SOLV-3232-TIP3-OH2-OT - 10126 3232 18 0.417 3.6600170630 15.9799708736 18.2202800472 # SOLV-3232-TIP3-H1-HT - 10127 3232 18 0.417 3.5301523815 17.4669570030 18.1086045887 # SOLV-3232-TIP3-H2-HT - 10128 3233 60 -0.834 14.6805538882 20.4006842529 19.2720919373 # SOLV-3233-TIP3-OH2-OT - 10129 3233 18 0.417 14.2544786734 21.2244951152 19.5730208668 # SOLV-3233-TIP3-H1-HT - 10130 3233 18 0.417 14.0200076189 20.0851390883 18.6315868388 # SOLV-3233-TIP3-H2-HT - 10131 3234 60 -0.834 15.1411152941 22.6070146064 21.9441368151 # SOLV-3234-TIP3-OH2-OT - 10132 3234 18 0.417 15.2349155539 21.7638778605 22.4365012899 # SOLV-3234-TIP3-H1-HT - 10133 3234 18 0.417 16.0486335217 22.7316887709 21.6540496904 # SOLV-3234-TIP3-H2-HT - 10134 3235 60 -0.834 19.1276646831 17.9037667927 22.3443080453 # SOLV-3235-TIP3-OH2-OT - 10135 3235 18 0.417 19.2171465108 18.7470385198 21.8567761879 # SOLV-3235-TIP3-H1-HT - 10136 3235 18 0.417 18.5888898741 17.3929943662 21.7065846093 # SOLV-3235-TIP3-H2-HT - 10137 3236 60 -0.834 16.0314729608 20.1565541383 22.7832593449 # SOLV-3236-TIP3-OH2-OT - 10138 3236 18 0.417 16.6315740428 19.5613782105 23.2465590584 # SOLV-3236-TIP3-H1-HT - 10139 3236 18 0.417 16.1520163777 19.8290629369 21.8697430822 # SOLV-3236-TIP3-H2-HT - 10140 3237 60 -0.834 21.0977334499 21.4591340889 22.3067837821 # SOLV-3237-TIP3-OH2-OT - 10141 3237 18 0.417 21.8617696815 20.8673807227 22.4482304550 # SOLV-3237-TIP3-H1-HT - 10142 3237 18 0.417 20.5453067787 20.9109414939 21.7028543529 # SOLV-3237-TIP3-H2-HT - 10143 3238 60 -0.834 21.5721786504 13.8539371845 23.2801444832 # SOLV-3238-TIP3-OH2-OT - 10144 3238 18 0.417 22.2902853156 13.2364545980 23.4712168153 # SOLV-3238-TIP3-H1-HT - 10145 3238 18 0.417 21.1341080143 13.9023882095 24.1410976286 # SOLV-3238-TIP3-H2-HT - 10146 3239 60 -0.834 18.8627381885 23.1241634739 21.1640089254 # SOLV-3239-TIP3-OH2-OT - 10147 3239 18 0.417 18.9506483245 22.8163589707 20.2408830196 # SOLV-3239-TIP3-H1-HT - 10148 3239 18 0.417 19.6135493080 22.6886290027 21.6010458142 # SOLV-3239-TIP3-H2-HT - 10149 3240 60 -0.834 18.2821717676 22.7673922822 18.4255888466 # SOLV-3240-TIP3-OH2-OT - 10150 3240 18 0.417 18.0745985989 23.5133568147 17.8409180780 # SOLV-3240-TIP3-H1-HT - 10151 3240 18 0.417 17.7534256251 22.0605244245 18.0368005041 # SOLV-3240-TIP3-H2-HT - 10152 3241 60 -0.834 23.5885152857 17.1280484099 15.6052990330 # SOLV-3241-TIP3-OH2-OT - 10153 3241 18 0.417 22.8725839433 16.8771273789 16.2186967284 # SOLV-3241-TIP3-H1-HT - 10154 3241 18 0.417 23.3387966863 16.5957680653 14.8324898523 # SOLV-3241-TIP3-H2-HT - 10155 3242 60 -0.834 19.4735581548 20.0615964371 20.6496670964 # SOLV-3242-TIP3-OH2-OT - 10156 3242 18 0.417 18.5053130606 19.9794661760 20.4992674824 # SOLV-3242-TIP3-H1-HT - 10157 3242 18 0.417 19.7986472943 19.7312216798 19.7822430011 # SOLV-3242-TIP3-H2-HT - 10158 3243 60 -0.834 20.5201895862 17.6115853952 14.1721961481 # SOLV-3243-TIP3-OH2-OT - 10159 3243 18 0.417 20.0356912867 17.4422613529 15.0042821648 # SOLV-3243-TIP3-H1-HT - 10160 3243 18 0.417 19.9203403154 18.2550805953 13.7463400881 # SOLV-3243-TIP3-H2-HT - 10161 3244 60 -0.834 13.9339944860 17.2104496726 21.4217483505 # SOLV-3244-TIP3-OH2-OT - 10162 3244 18 0.417 14.5396659184 17.3632719590 22.1754099935 # SOLV-3244-TIP3-H1-HT - 10163 3244 18 0.417 14.5331787939 17.0065423057 20.6929743298 # SOLV-3244-TIP3-H2-HT - 10164 3245 60 -0.834 14.6035145471 17.9066065678 16.6180669023 # SOLV-3245-TIP3-OH2-OT - 10165 3245 18 0.417 15.2735868898 18.4034624871 16.0977876923 # SOLV-3245-TIP3-H1-HT - 10166 3245 18 0.417 14.0215233553 18.6429382303 16.8882224600 # SOLV-3245-TIP3-H2-HT - 10167 3246 60 -0.834 21.7119328869 17.5708247891 21.4447375224 # SOLV-3246-TIP3-OH2-OT - 10168 3246 18 0.417 20.8373252978 17.5121620004 21.8685260071 # SOLV-3246-TIP3-H1-HT - 10169 3246 18 0.417 22.2935937447 17.3146095808 22.1695123179 # SOLV-3246-TIP3-H2-HT - 10170 3247 60 -0.834 16.9162521594 19.2712546722 20.3207413095 # SOLV-3247-TIP3-OH2-OT - 10171 3247 18 0.417 16.1163383949 19.5534146575 19.8178559975 # SOLV-3247-TIP3-H1-HT - 10172 3247 18 0.417 17.0770797838 18.3606676192 20.0012524222 # SOLV-3247-TIP3-H2-HT - 10173 3248 60 -0.834 20.2251144908 19.1814131147 18.1997793808 # SOLV-3248-TIP3-OH2-OT - 10174 3248 18 0.417 21.1933298125 19.2345833168 18.1579821910 # SOLV-3248-TIP3-H1-HT - 10175 3248 18 0.417 19.9455602123 19.6491410503 17.3784356469 # SOLV-3248-TIP3-H2-HT - 10176 3249 60 -0.834 19.4849617031 20.1859276445 15.7798503835 # SOLV-3249-TIP3-OH2-OT - 10177 3249 18 0.417 18.9659004021 19.9374064646 14.9922651505 # SOLV-3249-TIP3-H1-HT - 10178 3249 18 0.417 20.2127801705 20.6881217213 15.3592192046 # SOLV-3249-TIP3-H2-HT - 10179 3250 60 -0.834 23.2853542921 19.9775646733 23.5071077194 # SOLV-3250-TIP3-OH2-OT - 10180 3250 18 0.417 24.1869566424 19.9753970146 23.1159386392 # SOLV-3250-TIP3-H1-HT - 10181 3250 18 0.417 23.2832239607 19.1360420257 23.9888459553 # SOLV-3250-TIP3-H2-HT - 10182 3251 60 -0.834 17.9314389660 16.6533693658 20.1377917203 # SOLV-3251-TIP3-OH2-OT - 10183 3251 18 0.417 17.3782498936 15.8662036295 20.3558693417 # SOLV-3251-TIP3-H1-HT - 10184 3251 18 0.417 18.6172220444 16.2346423419 19.6051183284 # SOLV-3251-TIP3-H2-HT - 10185 3252 60 -0.834 15.7793960412 22.4875038693 15.4625074876 # SOLV-3252-TIP3-OH2-OT - 10186 3252 18 0.417 16.0281970488 23.3358856162 15.8917457735 # SOLV-3252-TIP3-H1-HT - 10187 3252 18 0.417 14.8612355460 22.4248713391 15.8064225963 # SOLV-3252-TIP3-H2-HT - 10188 3253 60 -0.834 22.9008597598 18.4672913941 19.2271543526 # SOLV-3253-TIP3-OH2-OT - 10189 3253 18 0.417 23.7734992626 18.4763321043 19.6714539013 # SOLV-3253-TIP3-H1-HT - 10190 3253 18 0.417 22.3520924481 18.2411154430 20.0164022302 # SOLV-3253-TIP3-H2-HT - 10191 3254 60 -0.834 19.3959940598 16.9506988507 16.6071936597 # SOLV-3254-TIP3-OH2-OT - 10192 3254 18 0.417 19.2647499405 17.7187030805 17.1913091063 # SOLV-3254-TIP3-H1-HT - 10193 3254 18 0.417 20.2824323790 16.6597497699 16.9028270531 # SOLV-3254-TIP3-H2-HT - 10194 3255 60 -0.834 15.9509603284 19.7343504531 15.0544123201 # SOLV-3255-TIP3-OH2-OT - 10195 3255 18 0.417 16.0747682526 20.6848471681 15.2447510864 # SOLV-3255-TIP3-H1-HT - 10196 3255 18 0.417 15.4243279649 19.7496052014 14.2482242256 # SOLV-3255-TIP3-H2-HT - 10197 3256 60 -0.834 17.0319612341 14.8157718683 23.4335219601 # SOLV-3256-TIP3-OH2-OT - 10198 3256 18 0.417 16.9932341540 14.5728850056 22.4860400455 # SOLV-3256-TIP3-H1-HT - 10199 3256 18 0.417 16.9064275266 13.9455452388 23.8732641653 # SOLV-3256-TIP3-H2-HT - 10200 3257 60 -0.834 20.2566058009 23.4423212060 16.4490612862 # SOLV-3257-TIP3-OH2-OT - 10201 3257 18 0.417 20.0152775839 22.9244598691 17.2255922023 # SOLV-3257-TIP3-H1-HT - 10202 3257 18 0.417 20.7568829775 22.8148302564 15.9006249488 # SOLV-3257-TIP3-H2-HT - 10203 3258 60 -0.834 21.5639560081 21.6310480201 14.7109989384 # SOLV-3258-TIP3-OH2-OT - 10204 3258 18 0.417 21.5213409083 21.8132162154 13.7410615613 # SOLV-3258-TIP3-H1-HT - 10205 3258 18 0.417 22.5035813772 21.4546739185 14.8031130398 # SOLV-3258-TIP3-H2-HT - 10206 3259 60 -0.834 15.7092162572 17.1968339636 23.5867596758 # SOLV-3259-TIP3-OH2-OT - 10207 3259 18 0.417 16.1660947809 16.3531918836 23.3841100630 # SOLV-3259-TIP3-H1-HT - 10208 3259 18 0.417 15.9405927402 17.2823585670 24.5210027832 # SOLV-3259-TIP3-H2-HT - 10209 3260 60 -0.834 14.2473521659 16.0278983898 18.5688726443 # SOLV-3260-TIP3-OH2-OT - 10210 3260 18 0.417 13.2830397709 16.0940547612 18.6700883164 # SOLV-3260-TIP3-H1-HT - 10211 3260 18 0.417 14.4299157921 16.7536129196 17.9378917157 # SOLV-3260-TIP3-H2-HT - 10212 3261 60 -0.834 16.6304026513 14.3620818433 20.7006994396 # SOLV-3261-TIP3-OH2-OT - 10213 3261 18 0.417 15.7018047330 14.1904004623 20.4262996120 # SOLV-3261-TIP3-H1-HT - 10214 3261 18 0.417 17.0123154920 13.4648637673 20.5952071116 # SOLV-3261-TIP3-H2-HT - 10215 3262 60 -0.834 15.5912185282 14.2874704941 16.7746521244 # SOLV-3262-TIP3-OH2-OT - 10216 3262 18 0.417 16.0465626412 14.9452812476 16.2187650642 # SOLV-3262-TIP3-H1-HT - 10217 3262 18 0.417 15.1572670908 14.8497768903 17.4502517636 # SOLV-3262-TIP3-H2-HT - 10218 3263 60 -0.834 21.2352855721 14.1932359979 20.4391396016 # SOLV-3263-TIP3-OH2-OT - 10219 3263 18 0.417 22.1780185478 14.1267966373 20.2424992067 # SOLV-3263-TIP3-H1-HT - 10220 3263 18 0.417 21.2346939600 14.2108126744 21.4209220719 # SOLV-3263-TIP3-H2-HT - 10221 3264 60 -0.834 17.3266274477 15.9237969419 15.0547532511 # SOLV-3264-TIP3-OH2-OT - 10222 3264 18 0.417 17.8754164892 15.3719671027 14.4643750984 # SOLV-3264-TIP3-H1-HT - 10223 3264 18 0.417 18.0023444927 16.2967828140 15.6603773141 # SOLV-3264-TIP3-H2-HT - 10224 3265 60 -0.834 21.9056113677 16.4090127834 17.7154485246 # SOLV-3265-TIP3-OH2-OT - 10225 3265 18 0.417 21.6877830819 15.7571288888 18.3999555163 # SOLV-3265-TIP3-H1-HT - 10226 3265 18 0.417 22.1530408694 17.1980240635 18.2437802606 # SOLV-3265-TIP3-H2-HT - 10227 1 64 1.000 12.9433483169 17.2509495111 -12.4375145575 # IONS-1-POT-POT-POT - 10228 2 64 1.000 -15.5090210130 0.3870418332 9.9388018844 # IONS-2-POT-POT-POT - 10229 3 64 1.000 22.4443381481 12.1206780175 2.6580349644 # IONS-3-POT-POT-POT - 10230 4 64 1.000 10.4103082670 -15.9802441059 16.5064042332 # IONS-4-POT-POT-POT - 10231 5 64 1.000 -10.2806873062 -7.2088291156 -8.7805563025 # IONS-5-POT-POT-POT - 10232 6 64 1.000 15.1378070157 0.4173612722 -4.1424151299 # IONS-6-POT-POT-POT - 10233 7 64 1.000 -21.4086716955 3.5473382257 20.9634359167 # IONS-7-POT-POT-POT - 10234 8 64 1.000 20.1601169357 4.6736310457 13.6549224336 # IONS-8-POT-POT-POT - 10235 9 64 1.000 -0.7976030504 -19.2346108935 12.7560209098 # IONS-9-POT-POT-POT - 10236 10 64 1.000 -16.0053494038 15.1513477811 18.2337664705 # IONS-10-POT-POT-POT - 10237 11 63 -1.000 -22.0358652954 10.6017768938 22.4781032985 # IONS-11-CLA-CLA-CLA - 10238 12 63 -1.000 21.3418201835 13.7098739358 5.0526673389 # IONS-12-CLA-CLA-CLA - 10239 13 63 -1.000 -5.2586928944 17.5814527624 -3.1844951286 # IONS-13-CLA-CLA-CLA - 10240 14 63 -1.000 15.8010447437 14.0257752929 -4.4097309860 # IONS-14-CLA-CLA-CLA - 10241 15 63 -1.000 18.3214432554 -13.5184904388 -3.9107581168 # IONS-15-CLA-CLA-CLA - 10242 16 63 -1.000 8.0525306206 17.8725615204 -12.5487455054 # IONS-16-CLA-CLA-CLA - 10243 17 63 -1.000 18.9914056251 -17.7123390531 7.4910023367 # IONS-17-CLA-CLA-CLA - 10244 18 63 -1.000 7.0075509799 -14.9377768066 13.8964838829 # IONS-18-CLA-CLA-CLA - 10245 19 63 -1.000 -12.6923770797 -5.5942224248 -9.1751694343 # IONS-19-CLA-CLA-CLA - -Bond Coeffs - - 1 305.000 1.3750 # CA CA - 2 302.000 1.3600 # CN1 CN5G - 3 380.000 1.3670 # CN1 NN2 - 4 340.000 1.3960 # CN1 NN2G - 5 350.000 1.3350 # CN1 NN3 - 6 660.000 1.2340 # CN1 ON1 - 7 620.000 1.2450 # CN1 ON1C - 8 320.000 1.4060 # CN2 CN3 - 9 360.000 1.3580 # CN2 CN5 - 10 360.000 1.3660 # CN2 NN1 - 11 400.000 1.3920 # CN2 NN2G - 12 450.000 1.3430 # CN2 NN3 - 13 400.000 1.3420 # CN2 NN3A - 14 320.000 1.3260 # CN2 NN3G - 15 500.000 1.3260 # CN3 CN3 - 16 350.000 1.0900 # CN3 HN3 - 17 302.000 1.3430 # CN3 NN2 - 18 380.000 1.0900 # CN4 HN3 - 19 320.000 1.3740 # CN4 NN2 - 20 300.000 1.3780 # CN4 NN2B - 21 420.000 1.3220 # CN4 NN3A - 22 400.000 1.3050 # CN4 NN4 - 23 310.000 1.3610 # CN5 CN5 - 24 320.000 1.3500 # CN5 CN5G - 25 300.000 1.3750 # CN5 NN2 - 26 302.000 1.3750 # CN5 NN2B - 27 350.000 1.3120 # CN5 NN3A - 28 350.000 1.3150 # CN5 NN3G - 29 310.000 1.3550 # CN5 NN4 - 30 310.000 1.3650 # CN5G NN4 - 31 222.500 1.5290 # CN7 CN7 - 32 222.500 1.5160 # CN7 CN8 - 33 222.500 1.5120 # CN7 CN8B - 34 309.000 1.1110 # CN7 HN7 - 35 310.000 1.4330 # CN7 ON2 - 36 428.000 1.4200 # CN7 ON5 - 37 240.000 1.4460 # CN7 ON6 - 38 200.000 1.5180 # CN7B CN8 - 39 309.000 1.1110 # CN7B HN7 - 40 220.000 1.4560 # CN7B NN2 - 41 220.000 1.4580 # CN7B NN2B - 42 260.000 1.4200 # CN7B ON6 - 43 309.000 1.1110 # CN8 HN8 - 44 309.000 1.1110 # CN8B HN8 - 45 320.000 1.4400 # CN8B ON2 - 46 428.000 1.4200 # CN8B ON5 - 47 410.000 1.3600 # CPH1 CPH1 - 48 250.000 1.4900 # CT1 C - 49 200.000 1.5220 # CT1 CC - 50 222.500 1.5000 # CT1 CT1 - 51 250.000 1.4900 # CT2 C - 52 230.000 1.4900 # CT2 CA - 53 200.000 1.5220 # CT2 CC - 54 229.630 1.5000 # CT2 CPH1 - 55 222.500 1.5380 # CT2 CT1 - 56 222.500 1.5300 # CT2 CT2 - 57 222.500 1.5300 # CT2 CT2A - 58 222.500 1.5380 # CT2A CT1 - 59 309.000 1.1110 # CT2A HA2 - 60 222.500 1.5380 # CT3 CT1 - 61 222.500 1.5280 # CT3 CT2 - 62 309.000 1.1110 # HA1 CT1 - 63 309.000 1.1110 # HA2 CT2 - 64 322.000 1.1110 # HA3 CT3 - 65 330.000 1.0800 # HB1 CT1 - 66 330.000 1.0800 # HB2 CT2 - 67 488.000 1.0000 # HN1 NN1 - 68 471.000 1.0100 # HN2 NN2G - 69 340.000 1.0800 # HP CA - 70 340.000 1.0900 # HR1 CPH2 - 71 365.000 1.0830 # HR3 CPH1 - 72 450.000 0.9572 # HT OT - 73 450.000 1.3650 # NC2 C - 74 390.000 1.4900 # NC2 CT2 - 75 455.000 1.0000 # NC2 HC - 76 370.000 1.3450 # NH1 C - 77 320.000 1.4300 # NH1 CT1 - 78 320.000 1.4300 # NH1 CT2 - 79 440.000 0.9970 # NH1 H - 80 430.000 1.3600 # NH2 CC - 81 480.000 1.0000 # NH2 H - 82 200.000 1.4800 # NH3 CT1 - 83 200.000 1.4800 # NH3 CT2 - 84 403.000 1.0400 # NH3 HC - 85 400.000 1.3800 # NR1 CPH1 - 86 400.000 1.3600 # NR1 CPH2 - 87 466.000 1.0000 # NR1 H - 88 400.000 1.3800 # NR2 CPH1 - 89 400.000 1.3200 # NR2 CPH2 - 90 620.000 1.2300 # O C - 91 650.000 1.2300 # O CC - 92 525.000 1.2600 # OC CC - 93 270.000 1.6000 # ON2 P2 - 94 580.000 1.4800 # ON3 P2 - 95 545.000 0.9600 # ON5 HN5 - 96 198.000 1.8180 # S CT2 - 97 275.000 1.3250 # S HS - -Bonds - - 1 84 1 2 # PROA-1-VAL-N-NH3 PROA-1-VAL-HT1-HC - 2 84 1 3 # PROA-1-VAL-N-NH3 PROA-1-VAL-HT2-HC - 3 84 1 4 # PROA-1-VAL-N-NH3 PROA-1-VAL-HT3-HC - 4 82 1 5 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 - 5 65 5 6 # PROA-1-VAL-CA-CT1 PROA-1-VAL-HA-HB1 - 6 50 5 7 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 - 7 48 5 17 # PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C - 8 62 7 8 # PROA-1-VAL-CB-CT1 PROA-1-VAL-HB-HA1 - 9 60 7 9 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 - 10 60 7 13 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 - 11 64 9 10 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG11-HA3 - 12 64 9 11 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG12-HA3 - 13 64 9 12 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 - 14 64 13 14 # PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG21-HA3 - 15 64 13 15 # PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG22-HA3 - 16 64 13 16 # PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 - 17 90 17 18 # PROA-1-VAL-C-C PROA-1-VAL-O-O - 18 76 17 19 # PROA-1-VAL-C-C PROA-2-LYS-N-NH1 - 19 79 19 20 # PROA-2-LYS-N-NH1 PROA-2-LYS-HN-H - 20 77 19 21 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 - 21 65 21 22 # PROA-2-LYS-CA-CT1 PROA-2-LYS-HA-HB1 - 22 55 21 23 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 - 23 48 21 39 # PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C - 24 63 23 24 # PROA-2-LYS-CB-CT2 PROA-2-LYS-HB1-HA2 - 25 63 23 25 # PROA-2-LYS-CB-CT2 PROA-2-LYS-HB2-HA2 - 26 56 23 26 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 - 27 63 26 27 # PROA-2-LYS-CG-CT2 PROA-2-LYS-HG1-HA2 - 28 63 26 28 # PROA-2-LYS-CG-CT2 PROA-2-LYS-HG2-HA2 - 29 56 26 29 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 - 30 63 29 30 # PROA-2-LYS-CD-CT2 PROA-2-LYS-HD1-HA2 - 31 63 29 31 # PROA-2-LYS-CD-CT2 PROA-2-LYS-HD2-HA2 - 32 56 29 32 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 - 33 63 32 33 # PROA-2-LYS-CE-CT2 PROA-2-LYS-HE1-HA2 - 34 63 32 34 # PROA-2-LYS-CE-CT2 PROA-2-LYS-HE2-HA2 - 35 83 32 35 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 - 36 84 35 36 # PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ1-HC - 37 84 35 37 # PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ2-HC - 38 84 35 38 # PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC - 39 90 39 40 # PROA-2-LYS-C-C PROA-2-LYS-O-O - 40 76 39 41 # PROA-2-LYS-C-C PROA-3-CYS-N-NH1 - 41 79 41 42 # PROA-3-CYS-N-NH1 PROA-3-CYS-HN-H - 42 77 41 43 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 - 43 65 43 44 # PROA-3-CYS-CA-CT1 PROA-3-CYS-HA-HB1 - 44 55 43 45 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 - 45 48 43 50 # PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C - 46 63 45 46 # PROA-3-CYS-CB-CT2 PROA-3-CYS-HB1-HA2 - 47 63 45 47 # PROA-3-CYS-CB-CT2 PROA-3-CYS-HB2-HA2 - 48 96 45 48 # PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S - 49 97 48 49 # PROA-3-CYS-SG-S PROA-3-CYS-HG1-HS - 50 90 50 51 # PROA-3-CYS-C-C PROA-3-CYS-O-O - 51 76 50 52 # PROA-3-CYS-C-C PROA-4-PHE-N-NH1 - 52 79 52 53 # PROA-4-PHE-N-NH1 PROA-4-PHE-HN-H - 53 77 52 54 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 - 54 65 54 55 # PROA-4-PHE-CA-CT1 PROA-4-PHE-HA-HB1 - 55 55 54 56 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 - 56 48 54 70 # PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C - 57 63 56 57 # PROA-4-PHE-CB-CT2 PROA-4-PHE-HB1-HA2 - 58 63 56 58 # PROA-4-PHE-CB-CT2 PROA-4-PHE-HB2-HA2 - 59 52 56 59 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA - 60 1 59 60 # PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA - 61 1 59 66 # PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA - 62 69 60 61 # PROA-4-PHE-CD1-CA PROA-4-PHE-HD1-HP - 63 1 60 62 # PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA - 64 69 62 63 # PROA-4-PHE-CE1-CA PROA-4-PHE-HE1-HP - 65 1 62 64 # PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA - 66 69 64 65 # PROA-4-PHE-CZ-CA PROA-4-PHE-HZ-HP - 67 1 64 68 # PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA - 68 69 66 67 # PROA-4-PHE-CD2-CA PROA-4-PHE-HD2-HP - 69 1 66 68 # PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA - 70 69 68 69 # PROA-4-PHE-CE2-CA PROA-4-PHE-HE2-HP - 71 90 70 71 # PROA-4-PHE-C-C PROA-4-PHE-O-O - 72 76 70 72 # PROA-4-PHE-C-C PROA-5-ASN-N-NH1 - 73 79 72 73 # PROA-5-ASN-N-NH1 PROA-5-ASN-HN-H - 74 77 72 74 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 - 75 65 74 75 # PROA-5-ASN-CA-CT1 PROA-5-ASN-HA-HB1 - 76 55 74 76 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 - 77 48 74 84 # PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C - 78 63 76 77 # PROA-5-ASN-CB-CT2 PROA-5-ASN-HB1-HA2 - 79 63 76 78 # PROA-5-ASN-CB-CT2 PROA-5-ASN-HB2-HA2 - 80 53 76 79 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC - 81 91 79 80 # PROA-5-ASN-CG-CC PROA-5-ASN-OD1-O - 82 80 79 81 # PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 - 83 81 81 82 # PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD21-H - 84 81 81 83 # PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD22-H - 85 90 84 85 # PROA-5-ASN-C-C PROA-5-ASN-O-O - 86 76 84 86 # PROA-5-ASN-C-C PROA-6-CYS-N-NH1 - 87 79 86 87 # PROA-6-CYS-N-NH1 PROA-6-CYS-HN-H - 88 77 86 88 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 - 89 65 88 89 # PROA-6-CYS-CA-CT1 PROA-6-CYS-HA-HB1 - 90 55 88 90 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 - 91 48 88 95 # PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C - 92 63 90 91 # PROA-6-CYS-CB-CT2 PROA-6-CYS-HB1-HA2 - 93 63 90 92 # PROA-6-CYS-CB-CT2 PROA-6-CYS-HB2-HA2 - 94 96 90 93 # PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S - 95 97 93 94 # PROA-6-CYS-SG-S PROA-6-CYS-HG1-HS - 96 90 95 96 # PROA-6-CYS-C-C PROA-6-CYS-O-O - 97 76 95 97 # PROA-6-CYS-C-C PROA-7-GLY-N-NH1 - 98 79 97 98 # PROA-7-GLY-N-NH1 PROA-7-GLY-HN-H - 99 78 97 99 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 - 100 66 99 100 # PROA-7-GLY-CA-CT2 PROA-7-GLY-HA1-HB2 - 101 66 99 101 # PROA-7-GLY-CA-CT2 PROA-7-GLY-HA2-HB2 - 102 51 99 102 # PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C - 103 90 102 103 # PROA-7-GLY-C-C PROA-7-GLY-O-O - 104 76 102 104 # PROA-7-GLY-C-C PROA-8-LYS-N-NH1 - 105 79 104 105 # PROA-8-LYS-N-NH1 PROA-8-LYS-HN-H - 106 77 104 106 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 - 107 65 106 107 # PROA-8-LYS-CA-CT1 PROA-8-LYS-HA-HB1 - 108 55 106 108 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 - 109 48 106 124 # PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C - 110 63 108 109 # PROA-8-LYS-CB-CT2 PROA-8-LYS-HB1-HA2 - 111 63 108 110 # PROA-8-LYS-CB-CT2 PROA-8-LYS-HB2-HA2 - 112 56 108 111 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 - 113 63 111 112 # PROA-8-LYS-CG-CT2 PROA-8-LYS-HG1-HA2 - 114 63 111 113 # PROA-8-LYS-CG-CT2 PROA-8-LYS-HG2-HA2 - 115 56 111 114 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 - 116 63 114 115 # PROA-8-LYS-CD-CT2 PROA-8-LYS-HD1-HA2 - 117 63 114 116 # PROA-8-LYS-CD-CT2 PROA-8-LYS-HD2-HA2 - 118 56 114 117 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 - 119 63 117 118 # PROA-8-LYS-CE-CT2 PROA-8-LYS-HE1-HA2 - 120 63 117 119 # PROA-8-LYS-CE-CT2 PROA-8-LYS-HE2-HA2 - 121 83 117 120 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 - 122 84 120 121 # PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ1-HC - 123 84 120 122 # PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ2-HC - 124 84 120 123 # PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC - 125 90 124 125 # PROA-8-LYS-C-C PROA-8-LYS-O-O - 126 76 124 126 # PROA-8-LYS-C-C PROA-9-GLU-N-NH1 - 127 79 126 127 # PROA-9-GLU-N-NH1 PROA-9-GLU-HN-H - 128 77 126 128 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 - 129 65 128 129 # PROA-9-GLU-CA-CT1 PROA-9-GLU-HA-HB1 - 130 58 128 130 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A - 131 48 128 139 # PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C - 132 59 130 131 # PROA-9-GLU-CB-CT2A PROA-9-GLU-HB1-HA2 - 133 59 130 132 # PROA-9-GLU-CB-CT2A PROA-9-GLU-HB2-HA2 - 134 57 130 133 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 - 135 63 133 134 # PROA-9-GLU-CG-CT2 PROA-9-GLU-HG1-HA2 - 136 63 133 135 # PROA-9-GLU-CG-CT2 PROA-9-GLU-HG2-HA2 - 137 53 133 136 # PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC - 138 92 136 137 # PROA-9-GLU-CD-CC PROA-9-GLU-OE1-OC - 139 92 136 138 # PROA-9-GLU-CD-CC PROA-9-GLU-OE2-OC - 140 90 139 140 # PROA-9-GLU-C-C PROA-9-GLU-O-O - 141 76 139 141 # PROA-9-GLU-C-C PROA-10-GLY-N-NH1 - 142 79 141 142 # PROA-10-GLY-N-NH1 PROA-10-GLY-HN-H - 143 78 141 143 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 - 144 66 143 144 # PROA-10-GLY-CA-CT2 PROA-10-GLY-HA1-HB2 - 145 66 143 145 # PROA-10-GLY-CA-CT2 PROA-10-GLY-HA2-HB2 - 146 51 143 146 # PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C - 147 90 146 147 # PROA-10-GLY-C-C PROA-10-GLY-O-O - 148 76 146 148 # PROA-10-GLY-C-C PROA-11-HSD-N-NH1 - 149 79 148 149 # PROA-11-HSD-N-NH1 PROA-11-HSD-HN-H - 150 77 148 150 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 - 151 65 150 151 # PROA-11-HSD-CA-CT1 PROA-11-HSD-HA-HB1 - 152 55 150 152 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 - 153 48 150 163 # PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C - 154 63 152 153 # PROA-11-HSD-CB-CT2 PROA-11-HSD-HB1-HA2 - 155 63 152 154 # PROA-11-HSD-CB-CT2 PROA-11-HSD-HB2-HA2 - 156 54 152 157 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 - 157 87 155 156 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-HD1-H - 158 85 155 157 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CG-CPH1 - 159 86 155 158 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 - 160 47 157 161 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 - 161 70 158 159 # PROA-11-HSD-CE1-CPH2 PROA-11-HSD-HE1-HR1 - 162 89 158 160 # PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 - 163 88 160 161 # PROA-11-HSD-NE2-NR2 PROA-11-HSD-CD2-CPH1 - 164 71 161 162 # PROA-11-HSD-CD2-CPH1 PROA-11-HSD-HD2-HR3 - 165 90 163 164 # PROA-11-HSD-C-C PROA-11-HSD-O-O - 166 76 163 165 # PROA-11-HSD-C-C PROA-12-ILE-N-NH1 - 167 79 165 166 # PROA-12-ILE-N-NH1 PROA-12-ILE-HN-H - 168 77 165 167 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 - 169 65 167 168 # PROA-12-ILE-CA-CT1 PROA-12-ILE-HA-HB1 - 170 50 167 169 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 - 171 48 167 182 # PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C - 172 62 169 170 # PROA-12-ILE-CB-CT1 PROA-12-ILE-HB-HA1 - 173 60 169 171 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 - 174 55 169 175 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 - 175 64 171 172 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG21-HA3 - 176 64 171 173 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG22-HA3 - 177 64 171 174 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 - 178 63 175 176 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG11-HA2 - 179 63 175 177 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG12-HA2 - 180 61 175 178 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 - 181 64 178 179 # PROA-12-ILE-CD-CT3 PROA-12-ILE-HD1-HA3 - 182 64 178 180 # PROA-12-ILE-CD-CT3 PROA-12-ILE-HD2-HA3 - 183 64 178 181 # PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 - 184 90 182 183 # PROA-12-ILE-C-C PROA-12-ILE-O-O - 185 76 182 184 # PROA-12-ILE-C-C PROA-13-ALA-N-NH1 - 186 79 184 185 # PROA-13-ALA-N-NH1 PROA-13-ALA-HN-H - 187 77 184 186 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 - 188 65 186 187 # PROA-13-ALA-CA-CT1 PROA-13-ALA-HA-HB1 - 189 60 186 188 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 - 190 48 186 192 # PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C - 191 64 188 189 # PROA-13-ALA-CB-CT3 PROA-13-ALA-HB1-HA3 - 192 64 188 190 # PROA-13-ALA-CB-CT3 PROA-13-ALA-HB2-HA3 - 193 64 188 191 # PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 - 194 90 192 193 # PROA-13-ALA-C-C PROA-13-ALA-O-O - 195 76 192 194 # PROA-13-ALA-C-C PROA-14-ARG-N-NH1 - 196 79 194 195 # PROA-14-ARG-N-NH1 PROA-14-ARG-HN-H - 197 77 194 196 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 - 198 65 196 197 # PROA-14-ARG-CA-CT1 PROA-14-ARG-HA-HB1 - 199 55 196 198 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 - 200 48 196 216 # PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C - 201 63 198 199 # PROA-14-ARG-CB-CT2 PROA-14-ARG-HB1-HA2 - 202 63 198 200 # PROA-14-ARG-CB-CT2 PROA-14-ARG-HB2-HA2 - 203 56 198 201 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 - 204 63 201 202 # PROA-14-ARG-CG-CT2 PROA-14-ARG-HG1-HA2 - 205 63 201 203 # PROA-14-ARG-CG-CT2 PROA-14-ARG-HG2-HA2 - 206 56 201 204 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 - 207 63 204 205 # PROA-14-ARG-CD-CT2 PROA-14-ARG-HD1-HA2 - 208 63 204 206 # PROA-14-ARG-CD-CT2 PROA-14-ARG-HD2-HA2 - 209 74 204 207 # PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 - 210 75 207 208 # PROA-14-ARG-NE-NC2 PROA-14-ARG-HE-HC - 211 73 207 209 # PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C - 212 73 209 210 # PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 - 213 73 209 213 # PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 - 214 75 210 211 # PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH11-HC - 215 75 210 212 # PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH12-HC - 216 75 213 214 # PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH21-HC - 217 75 213 215 # PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH22-HC - 218 90 216 217 # PROA-14-ARG-C-C PROA-14-ARG-O-O - 219 76 216 218 # PROA-14-ARG-C-C PROA-15-ASN-N-NH1 - 220 79 218 219 # PROA-15-ASN-N-NH1 PROA-15-ASN-HN-H - 221 77 218 220 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 - 222 65 220 221 # PROA-15-ASN-CA-CT1 PROA-15-ASN-HA-HB1 - 223 55 220 222 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 - 224 48 220 230 # PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C - 225 63 222 223 # PROA-15-ASN-CB-CT2 PROA-15-ASN-HB1-HA2 - 226 63 222 224 # PROA-15-ASN-CB-CT2 PROA-15-ASN-HB2-HA2 - 227 53 222 225 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC - 228 91 225 226 # PROA-15-ASN-CG-CC PROA-15-ASN-OD1-O - 229 80 225 227 # PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 - 230 81 227 228 # PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD21-H - 231 81 227 229 # PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD22-H - 232 90 230 231 # PROA-15-ASN-C-C PROA-15-ASN-O-O - 233 76 230 232 # PROA-15-ASN-C-C PROA-16-CYS-N-NH1 - 234 79 232 233 # PROA-16-CYS-N-NH1 PROA-16-CYS-HN-H - 235 77 232 234 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 - 236 65 234 235 # PROA-16-CYS-CA-CT1 PROA-16-CYS-HA-HB1 - 237 55 234 236 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 - 238 48 234 241 # PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C - 239 63 236 237 # PROA-16-CYS-CB-CT2 PROA-16-CYS-HB1-HA2 - 240 63 236 238 # PROA-16-CYS-CB-CT2 PROA-16-CYS-HB2-HA2 - 241 96 236 239 # PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S - 242 97 239 240 # PROA-16-CYS-SG-S PROA-16-CYS-HG1-HS - 243 90 241 242 # PROA-16-CYS-C-C PROA-16-CYS-O-O - 244 76 241 243 # PROA-16-CYS-C-C PROA-17-ARG-N-NH1 - 245 79 243 244 # PROA-17-ARG-N-NH1 PROA-17-ARG-HN-H - 246 77 243 245 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 - 247 65 245 246 # PROA-17-ARG-CA-CT1 PROA-17-ARG-HA-HB1 - 248 55 245 247 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 - 249 48 245 265 # PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C - 250 63 247 248 # PROA-17-ARG-CB-CT2 PROA-17-ARG-HB1-HA2 - 251 63 247 249 # PROA-17-ARG-CB-CT2 PROA-17-ARG-HB2-HA2 - 252 56 247 250 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 - 253 63 250 251 # PROA-17-ARG-CG-CT2 PROA-17-ARG-HG1-HA2 - 254 63 250 252 # PROA-17-ARG-CG-CT2 PROA-17-ARG-HG2-HA2 - 255 56 250 253 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 - 256 63 253 254 # PROA-17-ARG-CD-CT2 PROA-17-ARG-HD1-HA2 - 257 63 253 255 # PROA-17-ARG-CD-CT2 PROA-17-ARG-HD2-HA2 - 258 74 253 256 # PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 - 259 75 256 257 # PROA-17-ARG-NE-NC2 PROA-17-ARG-HE-HC - 260 73 256 258 # PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C - 261 73 258 259 # PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 - 262 73 258 262 # PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 - 263 75 259 260 # PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH11-HC - 264 75 259 261 # PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH12-HC - 265 75 262 263 # PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH21-HC - 266 75 262 264 # PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH22-HC - 267 90 265 266 # PROA-17-ARG-C-C PROA-17-ARG-O-O - 268 76 265 267 # PROA-17-ARG-C-C PROA-18-ALA-N-NH1 - 269 79 267 268 # PROA-18-ALA-N-NH1 PROA-18-ALA-HN-H - 270 77 267 269 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 - 271 65 269 270 # PROA-18-ALA-CA-CT1 PROA-18-ALA-HA-HB1 - 272 60 269 271 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 - 273 49 269 275 # PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC - 274 64 271 272 # PROA-18-ALA-CB-CT3 PROA-18-ALA-HB1-HA3 - 275 64 271 273 # PROA-18-ALA-CB-CT3 PROA-18-ALA-HB2-HA3 - 276 64 271 274 # PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 - 277 92 275 276 # PROA-18-ALA-C-CC PROA-18-ALA-OT1-OC - 278 92 275 277 # PROA-18-ALA-C-CC PROA-18-ALA-OT2-OC - 279 95 278 279 # DNAA-1-ADE-H5T-HN5 DNAA-1-ADE-O5'-ON5 - 280 46 279 280 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B - 281 44 280 281 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5'-HN8 - 282 44 280 282 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5''-HN8 - 283 33 280 283 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 - 284 34 283 284 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-H4'-HN7 - 285 37 283 285 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 - 286 31 283 305 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 - 287 42 285 286 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B - 288 39 286 287 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-H1'-HN7 - 289 40 286 288 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 - 290 38 286 302 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 - 291 19 288 291 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 - 292 25 288 297 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 - 293 29 289 290 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-N7-NN4 - 294 23 289 297 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C4-CN5 - 295 9 289 298 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 - 296 22 290 291 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C8-CN4 - 297 18 291 292 # DNAA-1-ADE-C8-CN4 DNAA-1-ADE-H8-HN3 - 298 21 293 294 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C2-CN4 - 299 13 293 298 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C6-CN2 - 300 18 294 295 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-H2-HN3 - 301 21 294 296 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A - 302 27 296 297 # DNAA-1-ADE-N3-NN3A DNAA-1-ADE-C4-CN5 - 303 10 298 299 # DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 - 304 67 299 300 # DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H61-HN1 - 305 67 299 301 # DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H62-HN1 - 306 43 302 303 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2''-HN8 - 307 43 302 304 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2'-HN8 - 308 32 302 305 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 - 309 34 305 306 # DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-H3'-HN7 - 310 35 305 307 # DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 - 311 93 307 308 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 - 312 94 308 309 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O1P-ON3 - 313 94 308 310 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O2P-ON3 - 314 93 308 311 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 - 315 45 311 312 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B - 316 44 312 313 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5'-HN8 - 317 44 312 314 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5''-HN8 - 318 33 312 315 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 - 319 34 315 316 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-H4'-HN7 - 320 37 315 317 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 - 321 31 315 335 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 - 322 42 317 318 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B - 323 39 318 319 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-H1'-HN7 - 324 40 318 320 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 - 325 38 318 332 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 - 326 17 320 321 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 - 327 3 320 325 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 - 328 16 321 322 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-H6-HN3 - 329 15 321 323 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 - 330 16 323 324 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-H5-HN3 - 331 8 323 328 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 - 332 7 325 326 # DNAA-2-CYT-C2-CN1 DNAA-2-CYT-O2-ON1C - 333 5 325 327 # DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 - 334 12 327 328 # DNAA-2-CYT-N3-NN3 DNAA-2-CYT-C4-CN2 - 335 10 328 329 # DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 - 336 67 329 330 # DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H41-HN1 - 337 67 329 331 # DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H42-HN1 - 338 43 332 333 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2''-HN8 - 339 43 332 334 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2'-HN8 - 340 32 332 335 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 - 341 34 335 336 # DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-H3'-HN7 - 342 35 335 337 # DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 - 343 93 337 338 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 - 344 94 338 339 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O1P-ON3 - 345 94 338 340 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O2P-ON3 - 346 93 338 341 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 - 347 45 341 342 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B - 348 44 342 343 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5'-HN8 - 349 44 342 344 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5''-HN8 - 350 33 342 345 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 - 351 34 345 346 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-H4'-HN7 - 352 37 345 347 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 - 353 31 345 368 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 - 354 42 347 348 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B - 355 39 348 349 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-H1'-HN7 - 356 41 348 350 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B - 357 38 348 365 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 - 358 26 350 351 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 - 359 20 350 363 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 - 360 28 351 355 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N3-NN3G - 361 24 351 361 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G - 362 67 352 353 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-H21-HN1 - 363 67 352 354 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-H22-HN1 - 364 10 352 356 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 - 365 14 355 356 # DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C2-CN2 - 366 11 356 357 # DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G - 367 68 357 358 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-H1-HN2 - 368 4 357 359 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 - 369 6 359 360 # DNAA-3-GUA-C6-CN1 DNAA-3-GUA-O6-ON1 - 370 2 359 361 # DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G - 371 30 361 362 # DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 - 372 22 362 363 # DNAA-3-GUA-N7-NN4 DNAA-3-GUA-C8-CN4 - 373 18 363 364 # DNAA-3-GUA-C8-CN4 DNAA-3-GUA-H8-HN3 - 374 43 365 366 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2''-HN8 - 375 43 365 367 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2'-HN8 - 376 32 365 368 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 - 377 34 368 369 # DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-H3'-HN7 - 378 35 368 370 # DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 - 379 93 370 371 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 - 380 94 371 372 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O1P-ON3 - 381 94 371 373 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O2P-ON3 - 382 93 371 374 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 - 383 45 374 375 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B - 384 44 375 376 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5'-HN8 - 385 44 375 377 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5''-HN8 - 386 33 375 378 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 - 387 34 378 379 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-H4'-HN7 - 388 37 378 380 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 - 389 31 378 398 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 - 390 42 380 381 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B - 391 39 381 382 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-H1'-HN7 - 392 40 381 383 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 - 393 38 381 395 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 - 394 17 383 384 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 - 395 3 383 388 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 - 396 16 384 385 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-H6-HN3 - 397 15 384 386 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 - 398 16 386 387 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-H5-HN3 - 399 8 386 391 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 - 400 7 388 389 # DNAA-4-CYT-C2-CN1 DNAA-4-CYT-O2-ON1C - 401 5 388 390 # DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 - 402 12 390 391 # DNAA-4-CYT-N3-NN3 DNAA-4-CYT-C4-CN2 - 403 10 391 392 # DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 - 404 67 392 393 # DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H41-HN1 - 405 67 392 394 # DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H42-HN1 - 406 43 395 396 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2''-HN8 - 407 43 395 397 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2'-HN8 - 408 32 395 398 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 - 409 34 398 399 # DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-H3'-HN7 - 410 35 398 400 # DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 - 411 93 400 401 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 - 412 94 401 402 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O1P-ON3 - 413 94 401 403 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O2P-ON3 - 414 93 401 404 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 - 415 45 404 405 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B - 416 44 405 406 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5'-HN8 - 417 44 405 407 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5''-HN8 - 418 33 405 408 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 - 419 34 408 409 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-H4'-HN7 - 420 37 408 410 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 - 421 31 408 428 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 - 422 42 410 411 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B - 423 39 411 412 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-H1'-HN7 - 424 40 411 413 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 - 425 38 411 425 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 - 426 17 413 414 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 - 427 3 413 418 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 - 428 16 414 415 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-H6-HN3 - 429 15 414 416 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 - 430 16 416 417 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-H5-HN3 - 431 8 416 421 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 - 432 7 418 419 # DNAA-5-CYT-C2-CN1 DNAA-5-CYT-O2-ON1C - 433 5 418 420 # DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 - 434 12 420 421 # DNAA-5-CYT-N3-NN3 DNAA-5-CYT-C4-CN2 - 435 10 421 422 # DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 - 436 67 422 423 # DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H41-HN1 - 437 67 422 424 # DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H42-HN1 - 438 43 425 426 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2''-HN8 - 439 43 425 427 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2'-HN8 - 440 32 425 428 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 - 441 34 428 429 # DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-H3'-HN7 - 442 36 428 430 # DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 - 443 95 430 431 # DNAA-5-CYT-O3'-ON5 DNAA-5-CYT-H3T-HN5 - 444 72 432 433 # SOLV-1-TIP3-OH2-OT SOLV-1-TIP3-H1-HT - 445 72 432 434 # SOLV-1-TIP3-OH2-OT SOLV-1-TIP3-H2-HT - 446 72 435 436 # SOLV-2-TIP3-OH2-OT SOLV-2-TIP3-H1-HT - 447 72 435 437 # SOLV-2-TIP3-OH2-OT SOLV-2-TIP3-H2-HT - 448 72 438 439 # SOLV-3-TIP3-OH2-OT SOLV-3-TIP3-H1-HT - 449 72 438 440 # SOLV-3-TIP3-OH2-OT SOLV-3-TIP3-H2-HT - 450 72 441 442 # SOLV-4-TIP3-OH2-OT SOLV-4-TIP3-H1-HT - 451 72 441 443 # SOLV-4-TIP3-OH2-OT SOLV-4-TIP3-H2-HT - 452 72 444 445 # SOLV-5-TIP3-OH2-OT SOLV-5-TIP3-H1-HT - 453 72 444 446 # SOLV-5-TIP3-OH2-OT SOLV-5-TIP3-H2-HT - 454 72 447 448 # SOLV-6-TIP3-OH2-OT SOLV-6-TIP3-H1-HT - 455 72 447 449 # SOLV-6-TIP3-OH2-OT SOLV-6-TIP3-H2-HT - 456 72 450 451 # SOLV-7-TIP3-OH2-OT SOLV-7-TIP3-H1-HT - 457 72 450 452 # SOLV-7-TIP3-OH2-OT SOLV-7-TIP3-H2-HT - 458 72 453 454 # SOLV-8-TIP3-OH2-OT SOLV-8-TIP3-H1-HT - 459 72 453 455 # SOLV-8-TIP3-OH2-OT SOLV-8-TIP3-H2-HT - 460 72 456 457 # SOLV-9-TIP3-OH2-OT SOLV-9-TIP3-H1-HT - 461 72 456 458 # SOLV-9-TIP3-OH2-OT SOLV-9-TIP3-H2-HT - 462 72 459 460 # SOLV-10-TIP3-OH2-OT SOLV-10-TIP3-H1-HT - 463 72 459 461 # SOLV-10-TIP3-OH2-OT SOLV-10-TIP3-H2-HT - 464 72 462 463 # SOLV-11-TIP3-OH2-OT SOLV-11-TIP3-H1-HT - 465 72 462 464 # SOLV-11-TIP3-OH2-OT SOLV-11-TIP3-H2-HT - 466 72 465 466 # SOLV-12-TIP3-OH2-OT SOLV-12-TIP3-H1-HT - 467 72 465 467 # SOLV-12-TIP3-OH2-OT SOLV-12-TIP3-H2-HT - 468 72 468 469 # SOLV-13-TIP3-OH2-OT SOLV-13-TIP3-H1-HT - 469 72 468 470 # SOLV-13-TIP3-OH2-OT SOLV-13-TIP3-H2-HT - 470 72 471 472 # SOLV-14-TIP3-OH2-OT SOLV-14-TIP3-H1-HT - 471 72 471 473 # SOLV-14-TIP3-OH2-OT SOLV-14-TIP3-H2-HT - 472 72 474 475 # SOLV-15-TIP3-OH2-OT SOLV-15-TIP3-H1-HT - 473 72 474 476 # SOLV-15-TIP3-OH2-OT SOLV-15-TIP3-H2-HT - 474 72 477 478 # SOLV-16-TIP3-OH2-OT SOLV-16-TIP3-H1-HT - 475 72 477 479 # SOLV-16-TIP3-OH2-OT SOLV-16-TIP3-H2-HT - 476 72 480 481 # SOLV-17-TIP3-OH2-OT SOLV-17-TIP3-H1-HT - 477 72 480 482 # SOLV-17-TIP3-OH2-OT SOLV-17-TIP3-H2-HT - 478 72 483 484 # SOLV-18-TIP3-OH2-OT SOLV-18-TIP3-H1-HT - 479 72 483 485 # SOLV-18-TIP3-OH2-OT SOLV-18-TIP3-H2-HT - 480 72 486 487 # SOLV-19-TIP3-OH2-OT SOLV-19-TIP3-H1-HT - 481 72 486 488 # SOLV-19-TIP3-OH2-OT SOLV-19-TIP3-H2-HT - 482 72 489 490 # SOLV-20-TIP3-OH2-OT SOLV-20-TIP3-H1-HT - 483 72 489 491 # SOLV-20-TIP3-OH2-OT SOLV-20-TIP3-H2-HT - 484 72 492 493 # SOLV-21-TIP3-OH2-OT SOLV-21-TIP3-H1-HT - 485 72 492 494 # SOLV-21-TIP3-OH2-OT SOLV-21-TIP3-H2-HT - 486 72 495 496 # SOLV-22-TIP3-OH2-OT SOLV-22-TIP3-H1-HT - 487 72 495 497 # SOLV-22-TIP3-OH2-OT SOLV-22-TIP3-H2-HT - 488 72 498 499 # SOLV-23-TIP3-OH2-OT SOLV-23-TIP3-H1-HT - 489 72 498 500 # SOLV-23-TIP3-OH2-OT SOLV-23-TIP3-H2-HT - 490 72 501 502 # SOLV-24-TIP3-OH2-OT SOLV-24-TIP3-H1-HT - 491 72 501 503 # SOLV-24-TIP3-OH2-OT SOLV-24-TIP3-H2-HT - 492 72 504 505 # SOLV-25-TIP3-OH2-OT SOLV-25-TIP3-H1-HT - 493 72 504 506 # SOLV-25-TIP3-OH2-OT SOLV-25-TIP3-H2-HT - 494 72 507 508 # SOLV-26-TIP3-OH2-OT SOLV-26-TIP3-H1-HT - 495 72 507 509 # SOLV-26-TIP3-OH2-OT SOLV-26-TIP3-H2-HT - 496 72 510 511 # SOLV-27-TIP3-OH2-OT SOLV-27-TIP3-H1-HT - 497 72 510 512 # SOLV-27-TIP3-OH2-OT SOLV-27-TIP3-H2-HT - 498 72 513 514 # SOLV-28-TIP3-OH2-OT SOLV-28-TIP3-H1-HT - 499 72 513 515 # SOLV-28-TIP3-OH2-OT SOLV-28-TIP3-H2-HT - 500 72 516 517 # SOLV-29-TIP3-OH2-OT SOLV-29-TIP3-H1-HT - 501 72 516 518 # SOLV-29-TIP3-OH2-OT SOLV-29-TIP3-H2-HT - 502 72 519 520 # SOLV-30-TIP3-OH2-OT SOLV-30-TIP3-H1-HT - 503 72 519 521 # SOLV-30-TIP3-OH2-OT SOLV-30-TIP3-H2-HT - 504 72 522 523 # SOLV-31-TIP3-OH2-OT SOLV-31-TIP3-H1-HT - 505 72 522 524 # SOLV-31-TIP3-OH2-OT SOLV-31-TIP3-H2-HT - 506 72 525 526 # SOLV-32-TIP3-OH2-OT SOLV-32-TIP3-H1-HT - 507 72 525 527 # SOLV-32-TIP3-OH2-OT SOLV-32-TIP3-H2-HT - 508 72 528 529 # SOLV-33-TIP3-OH2-OT SOLV-33-TIP3-H1-HT - 509 72 528 530 # SOLV-33-TIP3-OH2-OT SOLV-33-TIP3-H2-HT - 510 72 531 532 # SOLV-34-TIP3-OH2-OT SOLV-34-TIP3-H1-HT - 511 72 531 533 # SOLV-34-TIP3-OH2-OT SOLV-34-TIP3-H2-HT - 512 72 534 535 # SOLV-35-TIP3-OH2-OT SOLV-35-TIP3-H1-HT - 513 72 534 536 # SOLV-35-TIP3-OH2-OT SOLV-35-TIP3-H2-HT - 514 72 537 538 # SOLV-36-TIP3-OH2-OT SOLV-36-TIP3-H1-HT - 515 72 537 539 # SOLV-36-TIP3-OH2-OT SOLV-36-TIP3-H2-HT - 516 72 540 541 # SOLV-37-TIP3-OH2-OT SOLV-37-TIP3-H1-HT - 517 72 540 542 # SOLV-37-TIP3-OH2-OT SOLV-37-TIP3-H2-HT - 518 72 543 544 # SOLV-38-TIP3-OH2-OT SOLV-38-TIP3-H1-HT - 519 72 543 545 # SOLV-38-TIP3-OH2-OT SOLV-38-TIP3-H2-HT - 520 72 546 547 # SOLV-39-TIP3-OH2-OT SOLV-39-TIP3-H1-HT - 521 72 546 548 # SOLV-39-TIP3-OH2-OT SOLV-39-TIP3-H2-HT - 522 72 549 550 # SOLV-40-TIP3-OH2-OT SOLV-40-TIP3-H1-HT - 523 72 549 551 # SOLV-40-TIP3-OH2-OT SOLV-40-TIP3-H2-HT - 524 72 552 553 # SOLV-41-TIP3-OH2-OT SOLV-41-TIP3-H1-HT - 525 72 552 554 # SOLV-41-TIP3-OH2-OT SOLV-41-TIP3-H2-HT - 526 72 555 556 # SOLV-42-TIP3-OH2-OT SOLV-42-TIP3-H1-HT - 527 72 555 557 # SOLV-42-TIP3-OH2-OT SOLV-42-TIP3-H2-HT - 528 72 558 559 # SOLV-43-TIP3-OH2-OT SOLV-43-TIP3-H1-HT - 529 72 558 560 # SOLV-43-TIP3-OH2-OT SOLV-43-TIP3-H2-HT - 530 72 561 562 # SOLV-44-TIP3-OH2-OT SOLV-44-TIP3-H1-HT - 531 72 561 563 # SOLV-44-TIP3-OH2-OT SOLV-44-TIP3-H2-HT - 532 72 564 565 # SOLV-45-TIP3-OH2-OT SOLV-45-TIP3-H1-HT - 533 72 564 566 # SOLV-45-TIP3-OH2-OT SOLV-45-TIP3-H2-HT - 534 72 567 568 # SOLV-46-TIP3-OH2-OT SOLV-46-TIP3-H1-HT - 535 72 567 569 # SOLV-46-TIP3-OH2-OT SOLV-46-TIP3-H2-HT - 536 72 570 571 # SOLV-47-TIP3-OH2-OT SOLV-47-TIP3-H1-HT - 537 72 570 572 # SOLV-47-TIP3-OH2-OT SOLV-47-TIP3-H2-HT - 538 72 573 574 # SOLV-48-TIP3-OH2-OT SOLV-48-TIP3-H1-HT - 539 72 573 575 # SOLV-48-TIP3-OH2-OT SOLV-48-TIP3-H2-HT - 540 72 576 577 # SOLV-49-TIP3-OH2-OT SOLV-49-TIP3-H1-HT - 541 72 576 578 # SOLV-49-TIP3-OH2-OT SOLV-49-TIP3-H2-HT - 542 72 579 580 # SOLV-50-TIP3-OH2-OT SOLV-50-TIP3-H1-HT - 543 72 579 581 # SOLV-50-TIP3-OH2-OT SOLV-50-TIP3-H2-HT - 544 72 582 583 # SOLV-51-TIP3-OH2-OT SOLV-51-TIP3-H1-HT - 545 72 582 584 # SOLV-51-TIP3-OH2-OT SOLV-51-TIP3-H2-HT - 546 72 585 586 # SOLV-52-TIP3-OH2-OT SOLV-52-TIP3-H1-HT - 547 72 585 587 # SOLV-52-TIP3-OH2-OT SOLV-52-TIP3-H2-HT - 548 72 588 589 # SOLV-53-TIP3-OH2-OT SOLV-53-TIP3-H1-HT - 549 72 588 590 # SOLV-53-TIP3-OH2-OT SOLV-53-TIP3-H2-HT - 550 72 591 592 # SOLV-54-TIP3-OH2-OT SOLV-54-TIP3-H1-HT - 551 72 591 593 # SOLV-54-TIP3-OH2-OT SOLV-54-TIP3-H2-HT - 552 72 594 595 # SOLV-55-TIP3-OH2-OT SOLV-55-TIP3-H1-HT - 553 72 594 596 # SOLV-55-TIP3-OH2-OT SOLV-55-TIP3-H2-HT - 554 72 597 598 # SOLV-56-TIP3-OH2-OT SOLV-56-TIP3-H1-HT - 555 72 597 599 # SOLV-56-TIP3-OH2-OT SOLV-56-TIP3-H2-HT - 556 72 600 601 # SOLV-57-TIP3-OH2-OT SOLV-57-TIP3-H1-HT - 557 72 600 602 # SOLV-57-TIP3-OH2-OT SOLV-57-TIP3-H2-HT - 558 72 603 604 # SOLV-58-TIP3-OH2-OT SOLV-58-TIP3-H1-HT - 559 72 603 605 # SOLV-58-TIP3-OH2-OT SOLV-58-TIP3-H2-HT - 560 72 606 607 # SOLV-59-TIP3-OH2-OT SOLV-59-TIP3-H1-HT - 561 72 606 608 # SOLV-59-TIP3-OH2-OT SOLV-59-TIP3-H2-HT - 562 72 609 610 # SOLV-60-TIP3-OH2-OT SOLV-60-TIP3-H1-HT - 563 72 609 611 # SOLV-60-TIP3-OH2-OT SOLV-60-TIP3-H2-HT - 564 72 612 613 # SOLV-61-TIP3-OH2-OT SOLV-61-TIP3-H1-HT - 565 72 612 614 # SOLV-61-TIP3-OH2-OT SOLV-61-TIP3-H2-HT - 566 72 615 616 # SOLV-62-TIP3-OH2-OT SOLV-62-TIP3-H1-HT - 567 72 615 617 # SOLV-62-TIP3-OH2-OT SOLV-62-TIP3-H2-HT - 568 72 618 619 # SOLV-63-TIP3-OH2-OT SOLV-63-TIP3-H1-HT - 569 72 618 620 # SOLV-63-TIP3-OH2-OT SOLV-63-TIP3-H2-HT - 570 72 621 622 # SOLV-64-TIP3-OH2-OT SOLV-64-TIP3-H1-HT - 571 72 621 623 # SOLV-64-TIP3-OH2-OT SOLV-64-TIP3-H2-HT - 572 72 624 625 # SOLV-65-TIP3-OH2-OT SOLV-65-TIP3-H1-HT - 573 72 624 626 # SOLV-65-TIP3-OH2-OT SOLV-65-TIP3-H2-HT - 574 72 627 628 # SOLV-66-TIP3-OH2-OT SOLV-66-TIP3-H1-HT - 575 72 627 629 # SOLV-66-TIP3-OH2-OT SOLV-66-TIP3-H2-HT - 576 72 630 631 # SOLV-67-TIP3-OH2-OT SOLV-67-TIP3-H1-HT - 577 72 630 632 # SOLV-67-TIP3-OH2-OT SOLV-67-TIP3-H2-HT - 578 72 633 634 # SOLV-68-TIP3-OH2-OT SOLV-68-TIP3-H1-HT - 579 72 633 635 # SOLV-68-TIP3-OH2-OT SOLV-68-TIP3-H2-HT - 580 72 636 637 # SOLV-69-TIP3-OH2-OT SOLV-69-TIP3-H1-HT - 581 72 636 638 # SOLV-69-TIP3-OH2-OT SOLV-69-TIP3-H2-HT - 582 72 639 640 # SOLV-70-TIP3-OH2-OT SOLV-70-TIP3-H1-HT - 583 72 639 641 # SOLV-70-TIP3-OH2-OT SOLV-70-TIP3-H2-HT - 584 72 642 643 # SOLV-71-TIP3-OH2-OT SOLV-71-TIP3-H1-HT - 585 72 642 644 # SOLV-71-TIP3-OH2-OT SOLV-71-TIP3-H2-HT - 586 72 645 646 # SOLV-72-TIP3-OH2-OT SOLV-72-TIP3-H1-HT - 587 72 645 647 # SOLV-72-TIP3-OH2-OT SOLV-72-TIP3-H2-HT - 588 72 648 649 # SOLV-73-TIP3-OH2-OT SOLV-73-TIP3-H1-HT - 589 72 648 650 # SOLV-73-TIP3-OH2-OT SOLV-73-TIP3-H2-HT - 590 72 651 652 # SOLV-74-TIP3-OH2-OT SOLV-74-TIP3-H1-HT - 591 72 651 653 # SOLV-74-TIP3-OH2-OT SOLV-74-TIP3-H2-HT - 592 72 654 655 # SOLV-75-TIP3-OH2-OT SOLV-75-TIP3-H1-HT - 593 72 654 656 # SOLV-75-TIP3-OH2-OT SOLV-75-TIP3-H2-HT - 594 72 657 658 # SOLV-76-TIP3-OH2-OT SOLV-76-TIP3-H1-HT - 595 72 657 659 # SOLV-76-TIP3-OH2-OT SOLV-76-TIP3-H2-HT - 596 72 660 661 # SOLV-77-TIP3-OH2-OT SOLV-77-TIP3-H1-HT - 597 72 660 662 # SOLV-77-TIP3-OH2-OT SOLV-77-TIP3-H2-HT - 598 72 663 664 # SOLV-78-TIP3-OH2-OT SOLV-78-TIP3-H1-HT - 599 72 663 665 # SOLV-78-TIP3-OH2-OT SOLV-78-TIP3-H2-HT - 600 72 666 667 # SOLV-79-TIP3-OH2-OT SOLV-79-TIP3-H1-HT - 601 72 666 668 # SOLV-79-TIP3-OH2-OT SOLV-79-TIP3-H2-HT - 602 72 669 670 # SOLV-80-TIP3-OH2-OT SOLV-80-TIP3-H1-HT - 603 72 669 671 # SOLV-80-TIP3-OH2-OT SOLV-80-TIP3-H2-HT - 604 72 672 673 # SOLV-81-TIP3-OH2-OT SOLV-81-TIP3-H1-HT - 605 72 672 674 # SOLV-81-TIP3-OH2-OT SOLV-81-TIP3-H2-HT - 606 72 675 676 # SOLV-82-TIP3-OH2-OT SOLV-82-TIP3-H1-HT - 607 72 675 677 # SOLV-82-TIP3-OH2-OT SOLV-82-TIP3-H2-HT - 608 72 678 679 # SOLV-83-TIP3-OH2-OT SOLV-83-TIP3-H1-HT - 609 72 678 680 # SOLV-83-TIP3-OH2-OT SOLV-83-TIP3-H2-HT - 610 72 681 682 # SOLV-84-TIP3-OH2-OT SOLV-84-TIP3-H1-HT - 611 72 681 683 # SOLV-84-TIP3-OH2-OT SOLV-84-TIP3-H2-HT - 612 72 684 685 # SOLV-85-TIP3-OH2-OT SOLV-85-TIP3-H1-HT - 613 72 684 686 # SOLV-85-TIP3-OH2-OT SOLV-85-TIP3-H2-HT - 614 72 687 688 # SOLV-86-TIP3-OH2-OT SOLV-86-TIP3-H1-HT - 615 72 687 689 # SOLV-86-TIP3-OH2-OT SOLV-86-TIP3-H2-HT - 616 72 690 691 # SOLV-87-TIP3-OH2-OT SOLV-87-TIP3-H1-HT - 617 72 690 692 # SOLV-87-TIP3-OH2-OT SOLV-87-TIP3-H2-HT - 618 72 693 694 # SOLV-88-TIP3-OH2-OT SOLV-88-TIP3-H1-HT - 619 72 693 695 # SOLV-88-TIP3-OH2-OT SOLV-88-TIP3-H2-HT - 620 72 696 697 # SOLV-89-TIP3-OH2-OT SOLV-89-TIP3-H1-HT - 621 72 696 698 # SOLV-89-TIP3-OH2-OT SOLV-89-TIP3-H2-HT - 622 72 699 700 # SOLV-90-TIP3-OH2-OT SOLV-90-TIP3-H1-HT - 623 72 699 701 # SOLV-90-TIP3-OH2-OT SOLV-90-TIP3-H2-HT - 624 72 702 703 # SOLV-91-TIP3-OH2-OT SOLV-91-TIP3-H1-HT - 625 72 702 704 # SOLV-91-TIP3-OH2-OT SOLV-91-TIP3-H2-HT - 626 72 705 706 # SOLV-92-TIP3-OH2-OT SOLV-92-TIP3-H1-HT - 627 72 705 707 # SOLV-92-TIP3-OH2-OT SOLV-92-TIP3-H2-HT - 628 72 708 709 # SOLV-93-TIP3-OH2-OT SOLV-93-TIP3-H1-HT - 629 72 708 710 # SOLV-93-TIP3-OH2-OT SOLV-93-TIP3-H2-HT - 630 72 711 712 # SOLV-94-TIP3-OH2-OT SOLV-94-TIP3-H1-HT - 631 72 711 713 # SOLV-94-TIP3-OH2-OT SOLV-94-TIP3-H2-HT - 632 72 714 715 # SOLV-95-TIP3-OH2-OT SOLV-95-TIP3-H1-HT - 633 72 714 716 # SOLV-95-TIP3-OH2-OT SOLV-95-TIP3-H2-HT - 634 72 717 718 # SOLV-96-TIP3-OH2-OT SOLV-96-TIP3-H1-HT - 635 72 717 719 # SOLV-96-TIP3-OH2-OT SOLV-96-TIP3-H2-HT - 636 72 720 721 # SOLV-97-TIP3-OH2-OT SOLV-97-TIP3-H1-HT - 637 72 720 722 # SOLV-97-TIP3-OH2-OT SOLV-97-TIP3-H2-HT - 638 72 723 724 # SOLV-98-TIP3-OH2-OT SOLV-98-TIP3-H1-HT - 639 72 723 725 # SOLV-98-TIP3-OH2-OT SOLV-98-TIP3-H2-HT - 640 72 726 727 # SOLV-99-TIP3-OH2-OT SOLV-99-TIP3-H1-HT - 641 72 726 728 # SOLV-99-TIP3-OH2-OT SOLV-99-TIP3-H2-HT - 642 72 729 730 # SOLV-100-TIP3-OH2-OT SOLV-100-TIP3-H1-HT - 643 72 729 731 # SOLV-100-TIP3-OH2-OT SOLV-100-TIP3-H2-HT - 644 72 732 733 # SOLV-101-TIP3-OH2-OT SOLV-101-TIP3-H1-HT - 645 72 732 734 # SOLV-101-TIP3-OH2-OT SOLV-101-TIP3-H2-HT - 646 72 735 736 # SOLV-102-TIP3-OH2-OT SOLV-102-TIP3-H1-HT - 647 72 735 737 # SOLV-102-TIP3-OH2-OT SOLV-102-TIP3-H2-HT - 648 72 738 739 # SOLV-103-TIP3-OH2-OT SOLV-103-TIP3-H1-HT - 649 72 738 740 # SOLV-103-TIP3-OH2-OT SOLV-103-TIP3-H2-HT - 650 72 741 742 # SOLV-104-TIP3-OH2-OT SOLV-104-TIP3-H1-HT - 651 72 741 743 # SOLV-104-TIP3-OH2-OT SOLV-104-TIP3-H2-HT - 652 72 744 745 # SOLV-105-TIP3-OH2-OT SOLV-105-TIP3-H1-HT - 653 72 744 746 # SOLV-105-TIP3-OH2-OT SOLV-105-TIP3-H2-HT - 654 72 747 748 # SOLV-106-TIP3-OH2-OT SOLV-106-TIP3-H1-HT - 655 72 747 749 # SOLV-106-TIP3-OH2-OT SOLV-106-TIP3-H2-HT - 656 72 750 751 # SOLV-107-TIP3-OH2-OT SOLV-107-TIP3-H1-HT - 657 72 750 752 # SOLV-107-TIP3-OH2-OT SOLV-107-TIP3-H2-HT - 658 72 753 754 # SOLV-108-TIP3-OH2-OT SOLV-108-TIP3-H1-HT - 659 72 753 755 # SOLV-108-TIP3-OH2-OT SOLV-108-TIP3-H2-HT - 660 72 756 757 # SOLV-109-TIP3-OH2-OT SOLV-109-TIP3-H1-HT - 661 72 756 758 # SOLV-109-TIP3-OH2-OT SOLV-109-TIP3-H2-HT - 662 72 759 760 # SOLV-110-TIP3-OH2-OT SOLV-110-TIP3-H1-HT - 663 72 759 761 # SOLV-110-TIP3-OH2-OT SOLV-110-TIP3-H2-HT - 664 72 762 763 # SOLV-111-TIP3-OH2-OT SOLV-111-TIP3-H1-HT - 665 72 762 764 # SOLV-111-TIP3-OH2-OT SOLV-111-TIP3-H2-HT - 666 72 765 766 # SOLV-112-TIP3-OH2-OT SOLV-112-TIP3-H1-HT - 667 72 765 767 # SOLV-112-TIP3-OH2-OT SOLV-112-TIP3-H2-HT - 668 72 768 769 # SOLV-113-TIP3-OH2-OT SOLV-113-TIP3-H1-HT - 669 72 768 770 # SOLV-113-TIP3-OH2-OT SOLV-113-TIP3-H2-HT - 670 72 771 772 # SOLV-114-TIP3-OH2-OT SOLV-114-TIP3-H1-HT - 671 72 771 773 # SOLV-114-TIP3-OH2-OT SOLV-114-TIP3-H2-HT - 672 72 774 775 # SOLV-115-TIP3-OH2-OT SOLV-115-TIP3-H1-HT - 673 72 774 776 # SOLV-115-TIP3-OH2-OT SOLV-115-TIP3-H2-HT - 674 72 777 778 # SOLV-116-TIP3-OH2-OT SOLV-116-TIP3-H1-HT - 675 72 777 779 # SOLV-116-TIP3-OH2-OT SOLV-116-TIP3-H2-HT - 676 72 780 781 # SOLV-117-TIP3-OH2-OT SOLV-117-TIP3-H1-HT - 677 72 780 782 # SOLV-117-TIP3-OH2-OT SOLV-117-TIP3-H2-HT - 678 72 783 784 # SOLV-118-TIP3-OH2-OT SOLV-118-TIP3-H1-HT - 679 72 783 785 # SOLV-118-TIP3-OH2-OT SOLV-118-TIP3-H2-HT - 680 72 786 787 # SOLV-119-TIP3-OH2-OT SOLV-119-TIP3-H1-HT - 681 72 786 788 # SOLV-119-TIP3-OH2-OT SOLV-119-TIP3-H2-HT - 682 72 789 790 # SOLV-120-TIP3-OH2-OT SOLV-120-TIP3-H1-HT - 683 72 789 791 # SOLV-120-TIP3-OH2-OT SOLV-120-TIP3-H2-HT - 684 72 792 793 # SOLV-121-TIP3-OH2-OT SOLV-121-TIP3-H1-HT - 685 72 792 794 # SOLV-121-TIP3-OH2-OT SOLV-121-TIP3-H2-HT - 686 72 795 796 # SOLV-122-TIP3-OH2-OT SOLV-122-TIP3-H1-HT - 687 72 795 797 # SOLV-122-TIP3-OH2-OT SOLV-122-TIP3-H2-HT - 688 72 798 799 # SOLV-123-TIP3-OH2-OT SOLV-123-TIP3-H1-HT - 689 72 798 800 # SOLV-123-TIP3-OH2-OT SOLV-123-TIP3-H2-HT - 690 72 801 802 # SOLV-124-TIP3-OH2-OT SOLV-124-TIP3-H1-HT - 691 72 801 803 # SOLV-124-TIP3-OH2-OT SOLV-124-TIP3-H2-HT - 692 72 804 805 # SOLV-125-TIP3-OH2-OT SOLV-125-TIP3-H1-HT - 693 72 804 806 # SOLV-125-TIP3-OH2-OT SOLV-125-TIP3-H2-HT - 694 72 807 808 # SOLV-126-TIP3-OH2-OT SOLV-126-TIP3-H1-HT - 695 72 807 809 # SOLV-126-TIP3-OH2-OT SOLV-126-TIP3-H2-HT - 696 72 810 811 # SOLV-127-TIP3-OH2-OT SOLV-127-TIP3-H1-HT - 697 72 810 812 # SOLV-127-TIP3-OH2-OT SOLV-127-TIP3-H2-HT - 698 72 813 814 # SOLV-128-TIP3-OH2-OT SOLV-128-TIP3-H1-HT - 699 72 813 815 # SOLV-128-TIP3-OH2-OT SOLV-128-TIP3-H2-HT - 700 72 816 817 # SOLV-129-TIP3-OH2-OT SOLV-129-TIP3-H1-HT - 701 72 816 818 # SOLV-129-TIP3-OH2-OT SOLV-129-TIP3-H2-HT - 702 72 819 820 # SOLV-130-TIP3-OH2-OT SOLV-130-TIP3-H1-HT - 703 72 819 821 # SOLV-130-TIP3-OH2-OT SOLV-130-TIP3-H2-HT - 704 72 822 823 # SOLV-131-TIP3-OH2-OT SOLV-131-TIP3-H1-HT - 705 72 822 824 # SOLV-131-TIP3-OH2-OT SOLV-131-TIP3-H2-HT - 706 72 825 826 # SOLV-132-TIP3-OH2-OT SOLV-132-TIP3-H1-HT - 707 72 825 827 # SOLV-132-TIP3-OH2-OT SOLV-132-TIP3-H2-HT - 708 72 828 829 # SOLV-133-TIP3-OH2-OT SOLV-133-TIP3-H1-HT - 709 72 828 830 # SOLV-133-TIP3-OH2-OT SOLV-133-TIP3-H2-HT - 710 72 831 832 # SOLV-134-TIP3-OH2-OT SOLV-134-TIP3-H1-HT - 711 72 831 833 # SOLV-134-TIP3-OH2-OT SOLV-134-TIP3-H2-HT - 712 72 834 835 # SOLV-135-TIP3-OH2-OT SOLV-135-TIP3-H1-HT - 713 72 834 836 # SOLV-135-TIP3-OH2-OT SOLV-135-TIP3-H2-HT - 714 72 837 838 # SOLV-136-TIP3-OH2-OT SOLV-136-TIP3-H1-HT - 715 72 837 839 # SOLV-136-TIP3-OH2-OT SOLV-136-TIP3-H2-HT - 716 72 840 841 # SOLV-137-TIP3-OH2-OT SOLV-137-TIP3-H1-HT - 717 72 840 842 # SOLV-137-TIP3-OH2-OT SOLV-137-TIP3-H2-HT - 718 72 843 844 # SOLV-138-TIP3-OH2-OT SOLV-138-TIP3-H1-HT - 719 72 843 845 # SOLV-138-TIP3-OH2-OT SOLV-138-TIP3-H2-HT - 720 72 846 847 # SOLV-139-TIP3-OH2-OT SOLV-139-TIP3-H1-HT - 721 72 846 848 # SOLV-139-TIP3-OH2-OT SOLV-139-TIP3-H2-HT - 722 72 849 850 # SOLV-140-TIP3-OH2-OT SOLV-140-TIP3-H1-HT - 723 72 849 851 # SOLV-140-TIP3-OH2-OT SOLV-140-TIP3-H2-HT - 724 72 852 853 # SOLV-141-TIP3-OH2-OT SOLV-141-TIP3-H1-HT - 725 72 852 854 # SOLV-141-TIP3-OH2-OT SOLV-141-TIP3-H2-HT - 726 72 855 856 # SOLV-142-TIP3-OH2-OT SOLV-142-TIP3-H1-HT - 727 72 855 857 # SOLV-142-TIP3-OH2-OT SOLV-142-TIP3-H2-HT - 728 72 858 859 # SOLV-143-TIP3-OH2-OT SOLV-143-TIP3-H1-HT - 729 72 858 860 # SOLV-143-TIP3-OH2-OT SOLV-143-TIP3-H2-HT - 730 72 861 862 # SOLV-144-TIP3-OH2-OT SOLV-144-TIP3-H1-HT - 731 72 861 863 # SOLV-144-TIP3-OH2-OT SOLV-144-TIP3-H2-HT - 732 72 864 865 # SOLV-145-TIP3-OH2-OT SOLV-145-TIP3-H1-HT - 733 72 864 866 # SOLV-145-TIP3-OH2-OT SOLV-145-TIP3-H2-HT - 734 72 867 868 # SOLV-146-TIP3-OH2-OT SOLV-146-TIP3-H1-HT - 735 72 867 869 # SOLV-146-TIP3-OH2-OT SOLV-146-TIP3-H2-HT - 736 72 870 871 # SOLV-147-TIP3-OH2-OT SOLV-147-TIP3-H1-HT - 737 72 870 872 # SOLV-147-TIP3-OH2-OT SOLV-147-TIP3-H2-HT - 738 72 873 874 # SOLV-148-TIP3-OH2-OT SOLV-148-TIP3-H1-HT - 739 72 873 875 # SOLV-148-TIP3-OH2-OT SOLV-148-TIP3-H2-HT - 740 72 876 877 # SOLV-149-TIP3-OH2-OT SOLV-149-TIP3-H1-HT - 741 72 876 878 # SOLV-149-TIP3-OH2-OT SOLV-149-TIP3-H2-HT - 742 72 879 880 # SOLV-150-TIP3-OH2-OT SOLV-150-TIP3-H1-HT - 743 72 879 881 # SOLV-150-TIP3-OH2-OT SOLV-150-TIP3-H2-HT - 744 72 882 883 # SOLV-151-TIP3-OH2-OT SOLV-151-TIP3-H1-HT - 745 72 882 884 # SOLV-151-TIP3-OH2-OT SOLV-151-TIP3-H2-HT - 746 72 885 886 # SOLV-152-TIP3-OH2-OT SOLV-152-TIP3-H1-HT - 747 72 885 887 # SOLV-152-TIP3-OH2-OT SOLV-152-TIP3-H2-HT - 748 72 888 889 # SOLV-153-TIP3-OH2-OT SOLV-153-TIP3-H1-HT - 749 72 888 890 # SOLV-153-TIP3-OH2-OT SOLV-153-TIP3-H2-HT - 750 72 891 892 # SOLV-154-TIP3-OH2-OT SOLV-154-TIP3-H1-HT - 751 72 891 893 # SOLV-154-TIP3-OH2-OT SOLV-154-TIP3-H2-HT - 752 72 894 895 # SOLV-155-TIP3-OH2-OT SOLV-155-TIP3-H1-HT - 753 72 894 896 # SOLV-155-TIP3-OH2-OT SOLV-155-TIP3-H2-HT - 754 72 897 898 # SOLV-156-TIP3-OH2-OT SOLV-156-TIP3-H1-HT - 755 72 897 899 # SOLV-156-TIP3-OH2-OT SOLV-156-TIP3-H2-HT - 756 72 900 901 # SOLV-157-TIP3-OH2-OT SOLV-157-TIP3-H1-HT - 757 72 900 902 # SOLV-157-TIP3-OH2-OT SOLV-157-TIP3-H2-HT - 758 72 903 904 # SOLV-158-TIP3-OH2-OT SOLV-158-TIP3-H1-HT - 759 72 903 905 # SOLV-158-TIP3-OH2-OT SOLV-158-TIP3-H2-HT - 760 72 906 907 # SOLV-159-TIP3-OH2-OT SOLV-159-TIP3-H1-HT - 761 72 906 908 # SOLV-159-TIP3-OH2-OT SOLV-159-TIP3-H2-HT - 762 72 909 910 # SOLV-160-TIP3-OH2-OT SOLV-160-TIP3-H1-HT - 763 72 909 911 # SOLV-160-TIP3-OH2-OT SOLV-160-TIP3-H2-HT - 764 72 912 913 # SOLV-161-TIP3-OH2-OT SOLV-161-TIP3-H1-HT - 765 72 912 914 # SOLV-161-TIP3-OH2-OT SOLV-161-TIP3-H2-HT - 766 72 915 916 # SOLV-162-TIP3-OH2-OT SOLV-162-TIP3-H1-HT - 767 72 915 917 # SOLV-162-TIP3-OH2-OT SOLV-162-TIP3-H2-HT - 768 72 918 919 # SOLV-163-TIP3-OH2-OT SOLV-163-TIP3-H1-HT - 769 72 918 920 # SOLV-163-TIP3-OH2-OT SOLV-163-TIP3-H2-HT - 770 72 921 922 # SOLV-164-TIP3-OH2-OT SOLV-164-TIP3-H1-HT - 771 72 921 923 # SOLV-164-TIP3-OH2-OT SOLV-164-TIP3-H2-HT - 772 72 924 925 # SOLV-165-TIP3-OH2-OT SOLV-165-TIP3-H1-HT - 773 72 924 926 # SOLV-165-TIP3-OH2-OT SOLV-165-TIP3-H2-HT - 774 72 927 928 # SOLV-166-TIP3-OH2-OT SOLV-166-TIP3-H1-HT - 775 72 927 929 # SOLV-166-TIP3-OH2-OT SOLV-166-TIP3-H2-HT - 776 72 930 931 # SOLV-167-TIP3-OH2-OT SOLV-167-TIP3-H1-HT - 777 72 930 932 # SOLV-167-TIP3-OH2-OT SOLV-167-TIP3-H2-HT - 778 72 933 934 # SOLV-168-TIP3-OH2-OT SOLV-168-TIP3-H1-HT - 779 72 933 935 # SOLV-168-TIP3-OH2-OT SOLV-168-TIP3-H2-HT - 780 72 936 937 # SOLV-169-TIP3-OH2-OT SOLV-169-TIP3-H1-HT - 781 72 936 938 # SOLV-169-TIP3-OH2-OT SOLV-169-TIP3-H2-HT - 782 72 939 940 # SOLV-170-TIP3-OH2-OT SOLV-170-TIP3-H1-HT - 783 72 939 941 # SOLV-170-TIP3-OH2-OT SOLV-170-TIP3-H2-HT - 784 72 942 943 # SOLV-171-TIP3-OH2-OT SOLV-171-TIP3-H1-HT - 785 72 942 944 # SOLV-171-TIP3-OH2-OT SOLV-171-TIP3-H2-HT - 786 72 945 946 # SOLV-172-TIP3-OH2-OT SOLV-172-TIP3-H1-HT - 787 72 945 947 # SOLV-172-TIP3-OH2-OT SOLV-172-TIP3-H2-HT - 788 72 948 949 # SOLV-173-TIP3-OH2-OT SOLV-173-TIP3-H1-HT - 789 72 948 950 # SOLV-173-TIP3-OH2-OT SOLV-173-TIP3-H2-HT - 790 72 951 952 # SOLV-174-TIP3-OH2-OT SOLV-174-TIP3-H1-HT - 791 72 951 953 # SOLV-174-TIP3-OH2-OT SOLV-174-TIP3-H2-HT - 792 72 954 955 # SOLV-175-TIP3-OH2-OT SOLV-175-TIP3-H1-HT - 793 72 954 956 # SOLV-175-TIP3-OH2-OT SOLV-175-TIP3-H2-HT - 794 72 957 958 # SOLV-176-TIP3-OH2-OT SOLV-176-TIP3-H1-HT - 795 72 957 959 # SOLV-176-TIP3-OH2-OT SOLV-176-TIP3-H2-HT - 796 72 960 961 # SOLV-177-TIP3-OH2-OT SOLV-177-TIP3-H1-HT - 797 72 960 962 # SOLV-177-TIP3-OH2-OT SOLV-177-TIP3-H2-HT - 798 72 963 964 # SOLV-178-TIP3-OH2-OT SOLV-178-TIP3-H1-HT - 799 72 963 965 # SOLV-178-TIP3-OH2-OT SOLV-178-TIP3-H2-HT - 800 72 966 967 # SOLV-179-TIP3-OH2-OT SOLV-179-TIP3-H1-HT - 801 72 966 968 # SOLV-179-TIP3-OH2-OT SOLV-179-TIP3-H2-HT - 802 72 969 970 # SOLV-180-TIP3-OH2-OT SOLV-180-TIP3-H1-HT - 803 72 969 971 # SOLV-180-TIP3-OH2-OT SOLV-180-TIP3-H2-HT - 804 72 972 973 # SOLV-181-TIP3-OH2-OT SOLV-181-TIP3-H1-HT - 805 72 972 974 # SOLV-181-TIP3-OH2-OT SOLV-181-TIP3-H2-HT - 806 72 975 976 # SOLV-182-TIP3-OH2-OT SOLV-182-TIP3-H1-HT - 807 72 975 977 # SOLV-182-TIP3-OH2-OT SOLV-182-TIP3-H2-HT - 808 72 978 979 # SOLV-183-TIP3-OH2-OT SOLV-183-TIP3-H1-HT - 809 72 978 980 # SOLV-183-TIP3-OH2-OT SOLV-183-TIP3-H2-HT - 810 72 981 982 # SOLV-184-TIP3-OH2-OT SOLV-184-TIP3-H1-HT - 811 72 981 983 # SOLV-184-TIP3-OH2-OT SOLV-184-TIP3-H2-HT - 812 72 984 985 # SOLV-185-TIP3-OH2-OT SOLV-185-TIP3-H1-HT - 813 72 984 986 # SOLV-185-TIP3-OH2-OT SOLV-185-TIP3-H2-HT - 814 72 987 988 # SOLV-186-TIP3-OH2-OT SOLV-186-TIP3-H1-HT - 815 72 987 989 # SOLV-186-TIP3-OH2-OT SOLV-186-TIP3-H2-HT - 816 72 990 991 # SOLV-187-TIP3-OH2-OT SOLV-187-TIP3-H1-HT - 817 72 990 992 # SOLV-187-TIP3-OH2-OT SOLV-187-TIP3-H2-HT - 818 72 993 994 # SOLV-188-TIP3-OH2-OT SOLV-188-TIP3-H1-HT - 819 72 993 995 # SOLV-188-TIP3-OH2-OT SOLV-188-TIP3-H2-HT - 820 72 996 997 # SOLV-189-TIP3-OH2-OT SOLV-189-TIP3-H1-HT - 821 72 996 998 # SOLV-189-TIP3-OH2-OT SOLV-189-TIP3-H2-HT - 822 72 999 1000 # SOLV-190-TIP3-OH2-OT SOLV-190-TIP3-H1-HT - 823 72 999 1001 # SOLV-190-TIP3-OH2-OT SOLV-190-TIP3-H2-HT - 824 72 1002 1003 # SOLV-191-TIP3-OH2-OT SOLV-191-TIP3-H1-HT - 825 72 1002 1004 # SOLV-191-TIP3-OH2-OT SOLV-191-TIP3-H2-HT - 826 72 1005 1006 # SOLV-192-TIP3-OH2-OT SOLV-192-TIP3-H1-HT - 827 72 1005 1007 # SOLV-192-TIP3-OH2-OT SOLV-192-TIP3-H2-HT - 828 72 1008 1009 # SOLV-193-TIP3-OH2-OT SOLV-193-TIP3-H1-HT - 829 72 1008 1010 # SOLV-193-TIP3-OH2-OT SOLV-193-TIP3-H2-HT - 830 72 1011 1012 # SOLV-194-TIP3-OH2-OT SOLV-194-TIP3-H1-HT - 831 72 1011 1013 # SOLV-194-TIP3-OH2-OT SOLV-194-TIP3-H2-HT - 832 72 1014 1015 # SOLV-195-TIP3-OH2-OT SOLV-195-TIP3-H1-HT - 833 72 1014 1016 # SOLV-195-TIP3-OH2-OT SOLV-195-TIP3-H2-HT - 834 72 1017 1018 # SOLV-196-TIP3-OH2-OT SOLV-196-TIP3-H1-HT - 835 72 1017 1019 # SOLV-196-TIP3-OH2-OT SOLV-196-TIP3-H2-HT - 836 72 1020 1021 # SOLV-197-TIP3-OH2-OT SOLV-197-TIP3-H1-HT - 837 72 1020 1022 # SOLV-197-TIP3-OH2-OT SOLV-197-TIP3-H2-HT - 838 72 1023 1024 # SOLV-198-TIP3-OH2-OT SOLV-198-TIP3-H1-HT - 839 72 1023 1025 # SOLV-198-TIP3-OH2-OT SOLV-198-TIP3-H2-HT - 840 72 1026 1027 # SOLV-199-TIP3-OH2-OT SOLV-199-TIP3-H1-HT - 841 72 1026 1028 # SOLV-199-TIP3-OH2-OT SOLV-199-TIP3-H2-HT - 842 72 1029 1030 # SOLV-200-TIP3-OH2-OT SOLV-200-TIP3-H1-HT - 843 72 1029 1031 # SOLV-200-TIP3-OH2-OT SOLV-200-TIP3-H2-HT - 844 72 1032 1033 # SOLV-201-TIP3-OH2-OT SOLV-201-TIP3-H1-HT - 845 72 1032 1034 # SOLV-201-TIP3-OH2-OT SOLV-201-TIP3-H2-HT - 846 72 1035 1036 # SOLV-202-TIP3-OH2-OT SOLV-202-TIP3-H1-HT - 847 72 1035 1037 # SOLV-202-TIP3-OH2-OT SOLV-202-TIP3-H2-HT - 848 72 1038 1039 # SOLV-203-TIP3-OH2-OT SOLV-203-TIP3-H1-HT - 849 72 1038 1040 # SOLV-203-TIP3-OH2-OT SOLV-203-TIP3-H2-HT - 850 72 1041 1042 # SOLV-204-TIP3-OH2-OT SOLV-204-TIP3-H1-HT - 851 72 1041 1043 # SOLV-204-TIP3-OH2-OT SOLV-204-TIP3-H2-HT - 852 72 1044 1045 # SOLV-205-TIP3-OH2-OT SOLV-205-TIP3-H1-HT - 853 72 1044 1046 # SOLV-205-TIP3-OH2-OT SOLV-205-TIP3-H2-HT - 854 72 1047 1048 # SOLV-206-TIP3-OH2-OT SOLV-206-TIP3-H1-HT - 855 72 1047 1049 # SOLV-206-TIP3-OH2-OT SOLV-206-TIP3-H2-HT - 856 72 1050 1051 # SOLV-207-TIP3-OH2-OT SOLV-207-TIP3-H1-HT - 857 72 1050 1052 # SOLV-207-TIP3-OH2-OT SOLV-207-TIP3-H2-HT - 858 72 1053 1054 # SOLV-208-TIP3-OH2-OT SOLV-208-TIP3-H1-HT - 859 72 1053 1055 # SOLV-208-TIP3-OH2-OT SOLV-208-TIP3-H2-HT - 860 72 1056 1057 # SOLV-209-TIP3-OH2-OT SOLV-209-TIP3-H1-HT - 861 72 1056 1058 # SOLV-209-TIP3-OH2-OT SOLV-209-TIP3-H2-HT - 862 72 1059 1060 # SOLV-210-TIP3-OH2-OT SOLV-210-TIP3-H1-HT - 863 72 1059 1061 # SOLV-210-TIP3-OH2-OT SOLV-210-TIP3-H2-HT - 864 72 1062 1063 # SOLV-211-TIP3-OH2-OT SOLV-211-TIP3-H1-HT - 865 72 1062 1064 # SOLV-211-TIP3-OH2-OT SOLV-211-TIP3-H2-HT - 866 72 1065 1066 # SOLV-212-TIP3-OH2-OT SOLV-212-TIP3-H1-HT - 867 72 1065 1067 # SOLV-212-TIP3-OH2-OT SOLV-212-TIP3-H2-HT - 868 72 1068 1069 # SOLV-213-TIP3-OH2-OT SOLV-213-TIP3-H1-HT - 869 72 1068 1070 # SOLV-213-TIP3-OH2-OT SOLV-213-TIP3-H2-HT - 870 72 1071 1072 # SOLV-214-TIP3-OH2-OT SOLV-214-TIP3-H1-HT - 871 72 1071 1073 # SOLV-214-TIP3-OH2-OT SOLV-214-TIP3-H2-HT - 872 72 1074 1075 # SOLV-215-TIP3-OH2-OT SOLV-215-TIP3-H1-HT - 873 72 1074 1076 # SOLV-215-TIP3-OH2-OT SOLV-215-TIP3-H2-HT - 874 72 1077 1078 # SOLV-216-TIP3-OH2-OT SOLV-216-TIP3-H1-HT - 875 72 1077 1079 # SOLV-216-TIP3-OH2-OT SOLV-216-TIP3-H2-HT - 876 72 1080 1081 # SOLV-217-TIP3-OH2-OT SOLV-217-TIP3-H1-HT - 877 72 1080 1082 # SOLV-217-TIP3-OH2-OT SOLV-217-TIP3-H2-HT - 878 72 1083 1084 # SOLV-218-TIP3-OH2-OT SOLV-218-TIP3-H1-HT - 879 72 1083 1085 # SOLV-218-TIP3-OH2-OT SOLV-218-TIP3-H2-HT - 880 72 1086 1087 # SOLV-219-TIP3-OH2-OT SOLV-219-TIP3-H1-HT - 881 72 1086 1088 # SOLV-219-TIP3-OH2-OT SOLV-219-TIP3-H2-HT - 882 72 1089 1090 # SOLV-220-TIP3-OH2-OT SOLV-220-TIP3-H1-HT - 883 72 1089 1091 # SOLV-220-TIP3-OH2-OT SOLV-220-TIP3-H2-HT - 884 72 1092 1093 # SOLV-221-TIP3-OH2-OT SOLV-221-TIP3-H1-HT - 885 72 1092 1094 # SOLV-221-TIP3-OH2-OT SOLV-221-TIP3-H2-HT - 886 72 1095 1096 # SOLV-222-TIP3-OH2-OT SOLV-222-TIP3-H1-HT - 887 72 1095 1097 # SOLV-222-TIP3-OH2-OT SOLV-222-TIP3-H2-HT - 888 72 1098 1099 # SOLV-223-TIP3-OH2-OT SOLV-223-TIP3-H1-HT - 889 72 1098 1100 # SOLV-223-TIP3-OH2-OT SOLV-223-TIP3-H2-HT - 890 72 1101 1102 # SOLV-224-TIP3-OH2-OT SOLV-224-TIP3-H1-HT - 891 72 1101 1103 # SOLV-224-TIP3-OH2-OT SOLV-224-TIP3-H2-HT - 892 72 1104 1105 # SOLV-225-TIP3-OH2-OT SOLV-225-TIP3-H1-HT - 893 72 1104 1106 # SOLV-225-TIP3-OH2-OT SOLV-225-TIP3-H2-HT - 894 72 1107 1108 # SOLV-226-TIP3-OH2-OT SOLV-226-TIP3-H1-HT - 895 72 1107 1109 # SOLV-226-TIP3-OH2-OT SOLV-226-TIP3-H2-HT - 896 72 1110 1111 # SOLV-227-TIP3-OH2-OT SOLV-227-TIP3-H1-HT - 897 72 1110 1112 # SOLV-227-TIP3-OH2-OT SOLV-227-TIP3-H2-HT - 898 72 1113 1114 # SOLV-228-TIP3-OH2-OT SOLV-228-TIP3-H1-HT - 899 72 1113 1115 # SOLV-228-TIP3-OH2-OT SOLV-228-TIP3-H2-HT - 900 72 1116 1117 # SOLV-229-TIP3-OH2-OT SOLV-229-TIP3-H1-HT - 901 72 1116 1118 # SOLV-229-TIP3-OH2-OT SOLV-229-TIP3-H2-HT - 902 72 1119 1120 # SOLV-230-TIP3-OH2-OT SOLV-230-TIP3-H1-HT - 903 72 1119 1121 # SOLV-230-TIP3-OH2-OT SOLV-230-TIP3-H2-HT - 904 72 1122 1123 # SOLV-231-TIP3-OH2-OT SOLV-231-TIP3-H1-HT - 905 72 1122 1124 # SOLV-231-TIP3-OH2-OT SOLV-231-TIP3-H2-HT - 906 72 1125 1126 # SOLV-232-TIP3-OH2-OT SOLV-232-TIP3-H1-HT - 907 72 1125 1127 # SOLV-232-TIP3-OH2-OT SOLV-232-TIP3-H2-HT - 908 72 1128 1129 # SOLV-233-TIP3-OH2-OT SOLV-233-TIP3-H1-HT - 909 72 1128 1130 # SOLV-233-TIP3-OH2-OT SOLV-233-TIP3-H2-HT - 910 72 1131 1132 # SOLV-234-TIP3-OH2-OT SOLV-234-TIP3-H1-HT - 911 72 1131 1133 # SOLV-234-TIP3-OH2-OT SOLV-234-TIP3-H2-HT - 912 72 1134 1135 # SOLV-235-TIP3-OH2-OT SOLV-235-TIP3-H1-HT - 913 72 1134 1136 # SOLV-235-TIP3-OH2-OT SOLV-235-TIP3-H2-HT - 914 72 1137 1138 # SOLV-236-TIP3-OH2-OT SOLV-236-TIP3-H1-HT - 915 72 1137 1139 # SOLV-236-TIP3-OH2-OT SOLV-236-TIP3-H2-HT - 916 72 1140 1141 # SOLV-237-TIP3-OH2-OT SOLV-237-TIP3-H1-HT - 917 72 1140 1142 # SOLV-237-TIP3-OH2-OT SOLV-237-TIP3-H2-HT - 918 72 1143 1144 # SOLV-238-TIP3-OH2-OT SOLV-238-TIP3-H1-HT - 919 72 1143 1145 # SOLV-238-TIP3-OH2-OT SOLV-238-TIP3-H2-HT - 920 72 1146 1147 # SOLV-239-TIP3-OH2-OT SOLV-239-TIP3-H1-HT - 921 72 1146 1148 # SOLV-239-TIP3-OH2-OT SOLV-239-TIP3-H2-HT - 922 72 1149 1150 # SOLV-240-TIP3-OH2-OT SOLV-240-TIP3-H1-HT - 923 72 1149 1151 # SOLV-240-TIP3-OH2-OT SOLV-240-TIP3-H2-HT - 924 72 1152 1153 # SOLV-241-TIP3-OH2-OT SOLV-241-TIP3-H1-HT - 925 72 1152 1154 # SOLV-241-TIP3-OH2-OT SOLV-241-TIP3-H2-HT - 926 72 1155 1156 # SOLV-242-TIP3-OH2-OT SOLV-242-TIP3-H1-HT - 927 72 1155 1157 # SOLV-242-TIP3-OH2-OT SOLV-242-TIP3-H2-HT - 928 72 1158 1159 # SOLV-243-TIP3-OH2-OT SOLV-243-TIP3-H1-HT - 929 72 1158 1160 # SOLV-243-TIP3-OH2-OT SOLV-243-TIP3-H2-HT - 930 72 1161 1162 # SOLV-244-TIP3-OH2-OT SOLV-244-TIP3-H1-HT - 931 72 1161 1163 # SOLV-244-TIP3-OH2-OT SOLV-244-TIP3-H2-HT - 932 72 1164 1165 # SOLV-245-TIP3-OH2-OT SOLV-245-TIP3-H1-HT - 933 72 1164 1166 # SOLV-245-TIP3-OH2-OT SOLV-245-TIP3-H2-HT - 934 72 1167 1168 # SOLV-246-TIP3-OH2-OT SOLV-246-TIP3-H1-HT - 935 72 1167 1169 # SOLV-246-TIP3-OH2-OT SOLV-246-TIP3-H2-HT - 936 72 1170 1171 # SOLV-247-TIP3-OH2-OT SOLV-247-TIP3-H1-HT - 937 72 1170 1172 # SOLV-247-TIP3-OH2-OT SOLV-247-TIP3-H2-HT - 938 72 1173 1174 # SOLV-248-TIP3-OH2-OT SOLV-248-TIP3-H1-HT - 939 72 1173 1175 # SOLV-248-TIP3-OH2-OT SOLV-248-TIP3-H2-HT - 940 72 1176 1177 # SOLV-249-TIP3-OH2-OT SOLV-249-TIP3-H1-HT - 941 72 1176 1178 # SOLV-249-TIP3-OH2-OT SOLV-249-TIP3-H2-HT - 942 72 1179 1180 # SOLV-250-TIP3-OH2-OT SOLV-250-TIP3-H1-HT - 943 72 1179 1181 # SOLV-250-TIP3-OH2-OT SOLV-250-TIP3-H2-HT - 944 72 1182 1183 # SOLV-251-TIP3-OH2-OT SOLV-251-TIP3-H1-HT - 945 72 1182 1184 # SOLV-251-TIP3-OH2-OT SOLV-251-TIP3-H2-HT - 946 72 1185 1186 # SOLV-252-TIP3-OH2-OT SOLV-252-TIP3-H1-HT - 947 72 1185 1187 # SOLV-252-TIP3-OH2-OT SOLV-252-TIP3-H2-HT - 948 72 1188 1189 # SOLV-253-TIP3-OH2-OT SOLV-253-TIP3-H1-HT - 949 72 1188 1190 # SOLV-253-TIP3-OH2-OT SOLV-253-TIP3-H2-HT - 950 72 1191 1192 # SOLV-254-TIP3-OH2-OT SOLV-254-TIP3-H1-HT - 951 72 1191 1193 # SOLV-254-TIP3-OH2-OT SOLV-254-TIP3-H2-HT - 952 72 1194 1195 # SOLV-255-TIP3-OH2-OT SOLV-255-TIP3-H1-HT - 953 72 1194 1196 # SOLV-255-TIP3-OH2-OT SOLV-255-TIP3-H2-HT - 954 72 1197 1198 # SOLV-256-TIP3-OH2-OT SOLV-256-TIP3-H1-HT - 955 72 1197 1199 # SOLV-256-TIP3-OH2-OT SOLV-256-TIP3-H2-HT - 956 72 1200 1201 # SOLV-257-TIP3-OH2-OT SOLV-257-TIP3-H1-HT - 957 72 1200 1202 # SOLV-257-TIP3-OH2-OT SOLV-257-TIP3-H2-HT - 958 72 1203 1204 # SOLV-258-TIP3-OH2-OT SOLV-258-TIP3-H1-HT - 959 72 1203 1205 # SOLV-258-TIP3-OH2-OT SOLV-258-TIP3-H2-HT - 960 72 1206 1207 # SOLV-259-TIP3-OH2-OT SOLV-259-TIP3-H1-HT - 961 72 1206 1208 # SOLV-259-TIP3-OH2-OT SOLV-259-TIP3-H2-HT - 962 72 1209 1210 # SOLV-260-TIP3-OH2-OT SOLV-260-TIP3-H1-HT - 963 72 1209 1211 # SOLV-260-TIP3-OH2-OT SOLV-260-TIP3-H2-HT - 964 72 1212 1213 # SOLV-261-TIP3-OH2-OT SOLV-261-TIP3-H1-HT - 965 72 1212 1214 # SOLV-261-TIP3-OH2-OT SOLV-261-TIP3-H2-HT - 966 72 1215 1216 # SOLV-262-TIP3-OH2-OT SOLV-262-TIP3-H1-HT - 967 72 1215 1217 # SOLV-262-TIP3-OH2-OT SOLV-262-TIP3-H2-HT - 968 72 1218 1219 # SOLV-263-TIP3-OH2-OT SOLV-263-TIP3-H1-HT - 969 72 1218 1220 # SOLV-263-TIP3-OH2-OT SOLV-263-TIP3-H2-HT - 970 72 1221 1222 # SOLV-264-TIP3-OH2-OT SOLV-264-TIP3-H1-HT - 971 72 1221 1223 # SOLV-264-TIP3-OH2-OT SOLV-264-TIP3-H2-HT - 972 72 1224 1225 # SOLV-265-TIP3-OH2-OT SOLV-265-TIP3-H1-HT - 973 72 1224 1226 # SOLV-265-TIP3-OH2-OT SOLV-265-TIP3-H2-HT - 974 72 1227 1228 # SOLV-266-TIP3-OH2-OT SOLV-266-TIP3-H1-HT - 975 72 1227 1229 # SOLV-266-TIP3-OH2-OT SOLV-266-TIP3-H2-HT - 976 72 1230 1231 # SOLV-267-TIP3-OH2-OT SOLV-267-TIP3-H1-HT - 977 72 1230 1232 # SOLV-267-TIP3-OH2-OT SOLV-267-TIP3-H2-HT - 978 72 1233 1234 # SOLV-268-TIP3-OH2-OT SOLV-268-TIP3-H1-HT - 979 72 1233 1235 # SOLV-268-TIP3-OH2-OT SOLV-268-TIP3-H2-HT - 980 72 1236 1237 # SOLV-269-TIP3-OH2-OT SOLV-269-TIP3-H1-HT - 981 72 1236 1238 # SOLV-269-TIP3-OH2-OT SOLV-269-TIP3-H2-HT - 982 72 1239 1240 # SOLV-270-TIP3-OH2-OT SOLV-270-TIP3-H1-HT - 983 72 1239 1241 # SOLV-270-TIP3-OH2-OT SOLV-270-TIP3-H2-HT - 984 72 1242 1243 # SOLV-271-TIP3-OH2-OT SOLV-271-TIP3-H1-HT - 985 72 1242 1244 # SOLV-271-TIP3-OH2-OT SOLV-271-TIP3-H2-HT - 986 72 1245 1246 # SOLV-272-TIP3-OH2-OT SOLV-272-TIP3-H1-HT - 987 72 1245 1247 # SOLV-272-TIP3-OH2-OT SOLV-272-TIP3-H2-HT - 988 72 1248 1249 # SOLV-273-TIP3-OH2-OT SOLV-273-TIP3-H1-HT - 989 72 1248 1250 # SOLV-273-TIP3-OH2-OT SOLV-273-TIP3-H2-HT - 990 72 1251 1252 # SOLV-274-TIP3-OH2-OT SOLV-274-TIP3-H1-HT - 991 72 1251 1253 # SOLV-274-TIP3-OH2-OT SOLV-274-TIP3-H2-HT - 992 72 1254 1255 # SOLV-275-TIP3-OH2-OT SOLV-275-TIP3-H1-HT - 993 72 1254 1256 # SOLV-275-TIP3-OH2-OT SOLV-275-TIP3-H2-HT - 994 72 1257 1258 # SOLV-276-TIP3-OH2-OT SOLV-276-TIP3-H1-HT - 995 72 1257 1259 # SOLV-276-TIP3-OH2-OT SOLV-276-TIP3-H2-HT - 996 72 1260 1261 # SOLV-277-TIP3-OH2-OT SOLV-277-TIP3-H1-HT - 997 72 1260 1262 # SOLV-277-TIP3-OH2-OT SOLV-277-TIP3-H2-HT - 998 72 1263 1264 # SOLV-278-TIP3-OH2-OT SOLV-278-TIP3-H1-HT - 999 72 1263 1265 # SOLV-278-TIP3-OH2-OT SOLV-278-TIP3-H2-HT - 1000 72 1266 1267 # SOLV-279-TIP3-OH2-OT SOLV-279-TIP3-H1-HT - 1001 72 1266 1268 # SOLV-279-TIP3-OH2-OT SOLV-279-TIP3-H2-HT - 1002 72 1269 1270 # SOLV-280-TIP3-OH2-OT SOLV-280-TIP3-H1-HT - 1003 72 1269 1271 # SOLV-280-TIP3-OH2-OT SOLV-280-TIP3-H2-HT - 1004 72 1272 1273 # SOLV-281-TIP3-OH2-OT SOLV-281-TIP3-H1-HT - 1005 72 1272 1274 # SOLV-281-TIP3-OH2-OT SOLV-281-TIP3-H2-HT - 1006 72 1275 1276 # SOLV-282-TIP3-OH2-OT SOLV-282-TIP3-H1-HT - 1007 72 1275 1277 # SOLV-282-TIP3-OH2-OT SOLV-282-TIP3-H2-HT - 1008 72 1278 1279 # SOLV-283-TIP3-OH2-OT SOLV-283-TIP3-H1-HT - 1009 72 1278 1280 # SOLV-283-TIP3-OH2-OT SOLV-283-TIP3-H2-HT - 1010 72 1281 1282 # SOLV-284-TIP3-OH2-OT SOLV-284-TIP3-H1-HT - 1011 72 1281 1283 # SOLV-284-TIP3-OH2-OT SOLV-284-TIP3-H2-HT - 1012 72 1284 1285 # SOLV-285-TIP3-OH2-OT SOLV-285-TIP3-H1-HT - 1013 72 1284 1286 # SOLV-285-TIP3-OH2-OT SOLV-285-TIP3-H2-HT - 1014 72 1287 1288 # SOLV-286-TIP3-OH2-OT SOLV-286-TIP3-H1-HT - 1015 72 1287 1289 # SOLV-286-TIP3-OH2-OT SOLV-286-TIP3-H2-HT - 1016 72 1290 1291 # SOLV-287-TIP3-OH2-OT SOLV-287-TIP3-H1-HT - 1017 72 1290 1292 # SOLV-287-TIP3-OH2-OT SOLV-287-TIP3-H2-HT - 1018 72 1293 1294 # SOLV-288-TIP3-OH2-OT SOLV-288-TIP3-H1-HT - 1019 72 1293 1295 # SOLV-288-TIP3-OH2-OT SOLV-288-TIP3-H2-HT - 1020 72 1296 1297 # SOLV-289-TIP3-OH2-OT SOLV-289-TIP3-H1-HT - 1021 72 1296 1298 # SOLV-289-TIP3-OH2-OT SOLV-289-TIP3-H2-HT - 1022 72 1299 1300 # SOLV-290-TIP3-OH2-OT SOLV-290-TIP3-H1-HT - 1023 72 1299 1301 # SOLV-290-TIP3-OH2-OT SOLV-290-TIP3-H2-HT - 1024 72 1302 1303 # SOLV-291-TIP3-OH2-OT SOLV-291-TIP3-H1-HT - 1025 72 1302 1304 # SOLV-291-TIP3-OH2-OT SOLV-291-TIP3-H2-HT - 1026 72 1305 1306 # SOLV-292-TIP3-OH2-OT SOLV-292-TIP3-H1-HT - 1027 72 1305 1307 # SOLV-292-TIP3-OH2-OT SOLV-292-TIP3-H2-HT - 1028 72 1308 1309 # SOLV-293-TIP3-OH2-OT SOLV-293-TIP3-H1-HT - 1029 72 1308 1310 # SOLV-293-TIP3-OH2-OT SOLV-293-TIP3-H2-HT - 1030 72 1311 1312 # SOLV-294-TIP3-OH2-OT SOLV-294-TIP3-H1-HT - 1031 72 1311 1313 # SOLV-294-TIP3-OH2-OT SOLV-294-TIP3-H2-HT - 1032 72 1314 1315 # SOLV-295-TIP3-OH2-OT SOLV-295-TIP3-H1-HT - 1033 72 1314 1316 # SOLV-295-TIP3-OH2-OT SOLV-295-TIP3-H2-HT - 1034 72 1317 1318 # SOLV-296-TIP3-OH2-OT SOLV-296-TIP3-H1-HT - 1035 72 1317 1319 # SOLV-296-TIP3-OH2-OT SOLV-296-TIP3-H2-HT - 1036 72 1320 1321 # SOLV-297-TIP3-OH2-OT SOLV-297-TIP3-H1-HT - 1037 72 1320 1322 # SOLV-297-TIP3-OH2-OT SOLV-297-TIP3-H2-HT - 1038 72 1323 1324 # SOLV-298-TIP3-OH2-OT SOLV-298-TIP3-H1-HT - 1039 72 1323 1325 # SOLV-298-TIP3-OH2-OT SOLV-298-TIP3-H2-HT - 1040 72 1326 1327 # SOLV-299-TIP3-OH2-OT SOLV-299-TIP3-H1-HT - 1041 72 1326 1328 # SOLV-299-TIP3-OH2-OT SOLV-299-TIP3-H2-HT - 1042 72 1329 1330 # SOLV-300-TIP3-OH2-OT SOLV-300-TIP3-H1-HT - 1043 72 1329 1331 # SOLV-300-TIP3-OH2-OT SOLV-300-TIP3-H2-HT - 1044 72 1332 1333 # SOLV-301-TIP3-OH2-OT SOLV-301-TIP3-H1-HT - 1045 72 1332 1334 # SOLV-301-TIP3-OH2-OT SOLV-301-TIP3-H2-HT - 1046 72 1335 1336 # SOLV-302-TIP3-OH2-OT SOLV-302-TIP3-H1-HT - 1047 72 1335 1337 # SOLV-302-TIP3-OH2-OT SOLV-302-TIP3-H2-HT - 1048 72 1338 1339 # SOLV-303-TIP3-OH2-OT SOLV-303-TIP3-H1-HT - 1049 72 1338 1340 # SOLV-303-TIP3-OH2-OT SOLV-303-TIP3-H2-HT - 1050 72 1341 1342 # SOLV-304-TIP3-OH2-OT SOLV-304-TIP3-H1-HT - 1051 72 1341 1343 # SOLV-304-TIP3-OH2-OT SOLV-304-TIP3-H2-HT - 1052 72 1344 1345 # SOLV-305-TIP3-OH2-OT SOLV-305-TIP3-H1-HT - 1053 72 1344 1346 # SOLV-305-TIP3-OH2-OT SOLV-305-TIP3-H2-HT - 1054 72 1347 1348 # SOLV-306-TIP3-OH2-OT SOLV-306-TIP3-H1-HT - 1055 72 1347 1349 # SOLV-306-TIP3-OH2-OT SOLV-306-TIP3-H2-HT - 1056 72 1350 1351 # SOLV-307-TIP3-OH2-OT SOLV-307-TIP3-H1-HT - 1057 72 1350 1352 # SOLV-307-TIP3-OH2-OT SOLV-307-TIP3-H2-HT - 1058 72 1353 1354 # SOLV-308-TIP3-OH2-OT SOLV-308-TIP3-H1-HT - 1059 72 1353 1355 # SOLV-308-TIP3-OH2-OT SOLV-308-TIP3-H2-HT - 1060 72 1356 1357 # SOLV-309-TIP3-OH2-OT SOLV-309-TIP3-H1-HT - 1061 72 1356 1358 # SOLV-309-TIP3-OH2-OT SOLV-309-TIP3-H2-HT - 1062 72 1359 1360 # SOLV-310-TIP3-OH2-OT SOLV-310-TIP3-H1-HT - 1063 72 1359 1361 # SOLV-310-TIP3-OH2-OT SOLV-310-TIP3-H2-HT - 1064 72 1362 1363 # SOLV-311-TIP3-OH2-OT SOLV-311-TIP3-H1-HT - 1065 72 1362 1364 # SOLV-311-TIP3-OH2-OT SOLV-311-TIP3-H2-HT - 1066 72 1365 1366 # SOLV-312-TIP3-OH2-OT SOLV-312-TIP3-H1-HT - 1067 72 1365 1367 # SOLV-312-TIP3-OH2-OT SOLV-312-TIP3-H2-HT - 1068 72 1368 1369 # SOLV-313-TIP3-OH2-OT SOLV-313-TIP3-H1-HT - 1069 72 1368 1370 # SOLV-313-TIP3-OH2-OT SOLV-313-TIP3-H2-HT - 1070 72 1371 1372 # SOLV-314-TIP3-OH2-OT SOLV-314-TIP3-H1-HT - 1071 72 1371 1373 # SOLV-314-TIP3-OH2-OT SOLV-314-TIP3-H2-HT - 1072 72 1374 1375 # SOLV-315-TIP3-OH2-OT SOLV-315-TIP3-H1-HT - 1073 72 1374 1376 # SOLV-315-TIP3-OH2-OT SOLV-315-TIP3-H2-HT - 1074 72 1377 1378 # SOLV-316-TIP3-OH2-OT SOLV-316-TIP3-H1-HT - 1075 72 1377 1379 # SOLV-316-TIP3-OH2-OT SOLV-316-TIP3-H2-HT - 1076 72 1380 1381 # SOLV-317-TIP3-OH2-OT SOLV-317-TIP3-H1-HT - 1077 72 1380 1382 # SOLV-317-TIP3-OH2-OT SOLV-317-TIP3-H2-HT - 1078 72 1383 1384 # SOLV-318-TIP3-OH2-OT SOLV-318-TIP3-H1-HT - 1079 72 1383 1385 # SOLV-318-TIP3-OH2-OT SOLV-318-TIP3-H2-HT - 1080 72 1386 1387 # SOLV-319-TIP3-OH2-OT SOLV-319-TIP3-H1-HT - 1081 72 1386 1388 # SOLV-319-TIP3-OH2-OT SOLV-319-TIP3-H2-HT - 1082 72 1389 1390 # SOLV-320-TIP3-OH2-OT SOLV-320-TIP3-H1-HT - 1083 72 1389 1391 # SOLV-320-TIP3-OH2-OT SOLV-320-TIP3-H2-HT - 1084 72 1392 1393 # SOLV-321-TIP3-OH2-OT SOLV-321-TIP3-H1-HT - 1085 72 1392 1394 # SOLV-321-TIP3-OH2-OT SOLV-321-TIP3-H2-HT - 1086 72 1395 1396 # SOLV-322-TIP3-OH2-OT SOLV-322-TIP3-H1-HT - 1087 72 1395 1397 # SOLV-322-TIP3-OH2-OT SOLV-322-TIP3-H2-HT - 1088 72 1398 1399 # SOLV-323-TIP3-OH2-OT SOLV-323-TIP3-H1-HT - 1089 72 1398 1400 # SOLV-323-TIP3-OH2-OT SOLV-323-TIP3-H2-HT - 1090 72 1401 1402 # SOLV-324-TIP3-OH2-OT SOLV-324-TIP3-H1-HT - 1091 72 1401 1403 # SOLV-324-TIP3-OH2-OT SOLV-324-TIP3-H2-HT - 1092 72 1404 1405 # SOLV-325-TIP3-OH2-OT SOLV-325-TIP3-H1-HT - 1093 72 1404 1406 # SOLV-325-TIP3-OH2-OT SOLV-325-TIP3-H2-HT - 1094 72 1407 1408 # SOLV-326-TIP3-OH2-OT SOLV-326-TIP3-H1-HT - 1095 72 1407 1409 # SOLV-326-TIP3-OH2-OT SOLV-326-TIP3-H2-HT - 1096 72 1410 1411 # SOLV-327-TIP3-OH2-OT SOLV-327-TIP3-H1-HT - 1097 72 1410 1412 # SOLV-327-TIP3-OH2-OT SOLV-327-TIP3-H2-HT - 1098 72 1413 1414 # SOLV-328-TIP3-OH2-OT SOLV-328-TIP3-H1-HT - 1099 72 1413 1415 # SOLV-328-TIP3-OH2-OT SOLV-328-TIP3-H2-HT - 1100 72 1416 1417 # SOLV-329-TIP3-OH2-OT SOLV-329-TIP3-H1-HT - 1101 72 1416 1418 # SOLV-329-TIP3-OH2-OT SOLV-329-TIP3-H2-HT - 1102 72 1419 1420 # SOLV-330-TIP3-OH2-OT SOLV-330-TIP3-H1-HT - 1103 72 1419 1421 # SOLV-330-TIP3-OH2-OT SOLV-330-TIP3-H2-HT - 1104 72 1422 1423 # SOLV-331-TIP3-OH2-OT SOLV-331-TIP3-H1-HT - 1105 72 1422 1424 # SOLV-331-TIP3-OH2-OT SOLV-331-TIP3-H2-HT - 1106 72 1425 1426 # SOLV-332-TIP3-OH2-OT SOLV-332-TIP3-H1-HT - 1107 72 1425 1427 # SOLV-332-TIP3-OH2-OT SOLV-332-TIP3-H2-HT - 1108 72 1428 1429 # SOLV-333-TIP3-OH2-OT SOLV-333-TIP3-H1-HT - 1109 72 1428 1430 # SOLV-333-TIP3-OH2-OT SOLV-333-TIP3-H2-HT - 1110 72 1431 1432 # SOLV-334-TIP3-OH2-OT SOLV-334-TIP3-H1-HT - 1111 72 1431 1433 # SOLV-334-TIP3-OH2-OT SOLV-334-TIP3-H2-HT - 1112 72 1434 1435 # SOLV-335-TIP3-OH2-OT SOLV-335-TIP3-H1-HT - 1113 72 1434 1436 # SOLV-335-TIP3-OH2-OT SOLV-335-TIP3-H2-HT - 1114 72 1437 1438 # SOLV-336-TIP3-OH2-OT SOLV-336-TIP3-H1-HT - 1115 72 1437 1439 # SOLV-336-TIP3-OH2-OT SOLV-336-TIP3-H2-HT - 1116 72 1440 1441 # SOLV-337-TIP3-OH2-OT SOLV-337-TIP3-H1-HT - 1117 72 1440 1442 # SOLV-337-TIP3-OH2-OT SOLV-337-TIP3-H2-HT - 1118 72 1443 1444 # SOLV-338-TIP3-OH2-OT SOLV-338-TIP3-H1-HT - 1119 72 1443 1445 # SOLV-338-TIP3-OH2-OT SOLV-338-TIP3-H2-HT - 1120 72 1446 1447 # SOLV-339-TIP3-OH2-OT SOLV-339-TIP3-H1-HT - 1121 72 1446 1448 # SOLV-339-TIP3-OH2-OT SOLV-339-TIP3-H2-HT - 1122 72 1449 1450 # SOLV-340-TIP3-OH2-OT SOLV-340-TIP3-H1-HT - 1123 72 1449 1451 # SOLV-340-TIP3-OH2-OT SOLV-340-TIP3-H2-HT - 1124 72 1452 1453 # SOLV-341-TIP3-OH2-OT SOLV-341-TIP3-H1-HT - 1125 72 1452 1454 # SOLV-341-TIP3-OH2-OT SOLV-341-TIP3-H2-HT - 1126 72 1455 1456 # SOLV-342-TIP3-OH2-OT SOLV-342-TIP3-H1-HT - 1127 72 1455 1457 # SOLV-342-TIP3-OH2-OT SOLV-342-TIP3-H2-HT - 1128 72 1458 1459 # SOLV-343-TIP3-OH2-OT SOLV-343-TIP3-H1-HT - 1129 72 1458 1460 # SOLV-343-TIP3-OH2-OT SOLV-343-TIP3-H2-HT - 1130 72 1461 1462 # SOLV-344-TIP3-OH2-OT SOLV-344-TIP3-H1-HT - 1131 72 1461 1463 # SOLV-344-TIP3-OH2-OT SOLV-344-TIP3-H2-HT - 1132 72 1464 1465 # SOLV-345-TIP3-OH2-OT SOLV-345-TIP3-H1-HT - 1133 72 1464 1466 # SOLV-345-TIP3-OH2-OT SOLV-345-TIP3-H2-HT - 1134 72 1467 1468 # SOLV-346-TIP3-OH2-OT SOLV-346-TIP3-H1-HT - 1135 72 1467 1469 # SOLV-346-TIP3-OH2-OT SOLV-346-TIP3-H2-HT - 1136 72 1470 1471 # SOLV-347-TIP3-OH2-OT SOLV-347-TIP3-H1-HT - 1137 72 1470 1472 # SOLV-347-TIP3-OH2-OT SOLV-347-TIP3-H2-HT - 1138 72 1473 1474 # SOLV-348-TIP3-OH2-OT SOLV-348-TIP3-H1-HT - 1139 72 1473 1475 # SOLV-348-TIP3-OH2-OT SOLV-348-TIP3-H2-HT - 1140 72 1476 1477 # SOLV-349-TIP3-OH2-OT SOLV-349-TIP3-H1-HT - 1141 72 1476 1478 # SOLV-349-TIP3-OH2-OT SOLV-349-TIP3-H2-HT - 1142 72 1479 1480 # SOLV-350-TIP3-OH2-OT SOLV-350-TIP3-H1-HT - 1143 72 1479 1481 # SOLV-350-TIP3-OH2-OT SOLV-350-TIP3-H2-HT - 1144 72 1482 1483 # SOLV-351-TIP3-OH2-OT SOLV-351-TIP3-H1-HT - 1145 72 1482 1484 # SOLV-351-TIP3-OH2-OT SOLV-351-TIP3-H2-HT - 1146 72 1485 1486 # SOLV-352-TIP3-OH2-OT SOLV-352-TIP3-H1-HT - 1147 72 1485 1487 # SOLV-352-TIP3-OH2-OT SOLV-352-TIP3-H2-HT - 1148 72 1488 1489 # SOLV-353-TIP3-OH2-OT SOLV-353-TIP3-H1-HT - 1149 72 1488 1490 # SOLV-353-TIP3-OH2-OT SOLV-353-TIP3-H2-HT - 1150 72 1491 1492 # SOLV-354-TIP3-OH2-OT SOLV-354-TIP3-H1-HT - 1151 72 1491 1493 # SOLV-354-TIP3-OH2-OT SOLV-354-TIP3-H2-HT - 1152 72 1494 1495 # SOLV-355-TIP3-OH2-OT SOLV-355-TIP3-H1-HT - 1153 72 1494 1496 # SOLV-355-TIP3-OH2-OT SOLV-355-TIP3-H2-HT - 1154 72 1497 1498 # SOLV-356-TIP3-OH2-OT SOLV-356-TIP3-H1-HT - 1155 72 1497 1499 # SOLV-356-TIP3-OH2-OT SOLV-356-TIP3-H2-HT - 1156 72 1500 1501 # SOLV-357-TIP3-OH2-OT SOLV-357-TIP3-H1-HT - 1157 72 1500 1502 # SOLV-357-TIP3-OH2-OT SOLV-357-TIP3-H2-HT - 1158 72 1503 1504 # SOLV-358-TIP3-OH2-OT SOLV-358-TIP3-H1-HT - 1159 72 1503 1505 # SOLV-358-TIP3-OH2-OT SOLV-358-TIP3-H2-HT - 1160 72 1506 1507 # SOLV-359-TIP3-OH2-OT SOLV-359-TIP3-H1-HT - 1161 72 1506 1508 # SOLV-359-TIP3-OH2-OT SOLV-359-TIP3-H2-HT - 1162 72 1509 1510 # SOLV-360-TIP3-OH2-OT SOLV-360-TIP3-H1-HT - 1163 72 1509 1511 # SOLV-360-TIP3-OH2-OT SOLV-360-TIP3-H2-HT - 1164 72 1512 1513 # SOLV-361-TIP3-OH2-OT SOLV-361-TIP3-H1-HT - 1165 72 1512 1514 # SOLV-361-TIP3-OH2-OT SOLV-361-TIP3-H2-HT - 1166 72 1515 1516 # SOLV-362-TIP3-OH2-OT SOLV-362-TIP3-H1-HT - 1167 72 1515 1517 # SOLV-362-TIP3-OH2-OT SOLV-362-TIP3-H2-HT - 1168 72 1518 1519 # SOLV-363-TIP3-OH2-OT SOLV-363-TIP3-H1-HT - 1169 72 1518 1520 # SOLV-363-TIP3-OH2-OT SOLV-363-TIP3-H2-HT - 1170 72 1521 1522 # SOLV-364-TIP3-OH2-OT SOLV-364-TIP3-H1-HT - 1171 72 1521 1523 # SOLV-364-TIP3-OH2-OT SOLV-364-TIP3-H2-HT - 1172 72 1524 1525 # SOLV-365-TIP3-OH2-OT SOLV-365-TIP3-H1-HT - 1173 72 1524 1526 # SOLV-365-TIP3-OH2-OT SOLV-365-TIP3-H2-HT - 1174 72 1527 1528 # SOLV-366-TIP3-OH2-OT SOLV-366-TIP3-H1-HT - 1175 72 1527 1529 # SOLV-366-TIP3-OH2-OT SOLV-366-TIP3-H2-HT - 1176 72 1530 1531 # SOLV-367-TIP3-OH2-OT SOLV-367-TIP3-H1-HT - 1177 72 1530 1532 # SOLV-367-TIP3-OH2-OT SOLV-367-TIP3-H2-HT - 1178 72 1533 1534 # SOLV-368-TIP3-OH2-OT SOLV-368-TIP3-H1-HT - 1179 72 1533 1535 # SOLV-368-TIP3-OH2-OT SOLV-368-TIP3-H2-HT - 1180 72 1536 1537 # SOLV-369-TIP3-OH2-OT SOLV-369-TIP3-H1-HT - 1181 72 1536 1538 # SOLV-369-TIP3-OH2-OT SOLV-369-TIP3-H2-HT - 1182 72 1539 1540 # SOLV-370-TIP3-OH2-OT SOLV-370-TIP3-H1-HT - 1183 72 1539 1541 # SOLV-370-TIP3-OH2-OT SOLV-370-TIP3-H2-HT - 1184 72 1542 1543 # SOLV-371-TIP3-OH2-OT SOLV-371-TIP3-H1-HT - 1185 72 1542 1544 # SOLV-371-TIP3-OH2-OT SOLV-371-TIP3-H2-HT - 1186 72 1545 1546 # SOLV-372-TIP3-OH2-OT SOLV-372-TIP3-H1-HT - 1187 72 1545 1547 # SOLV-372-TIP3-OH2-OT SOLV-372-TIP3-H2-HT - 1188 72 1548 1549 # SOLV-373-TIP3-OH2-OT SOLV-373-TIP3-H1-HT - 1189 72 1548 1550 # SOLV-373-TIP3-OH2-OT SOLV-373-TIP3-H2-HT - 1190 72 1551 1552 # SOLV-374-TIP3-OH2-OT SOLV-374-TIP3-H1-HT - 1191 72 1551 1553 # SOLV-374-TIP3-OH2-OT SOLV-374-TIP3-H2-HT - 1192 72 1554 1555 # SOLV-375-TIP3-OH2-OT SOLV-375-TIP3-H1-HT - 1193 72 1554 1556 # SOLV-375-TIP3-OH2-OT SOLV-375-TIP3-H2-HT - 1194 72 1557 1558 # SOLV-376-TIP3-OH2-OT SOLV-376-TIP3-H1-HT - 1195 72 1557 1559 # SOLV-376-TIP3-OH2-OT SOLV-376-TIP3-H2-HT - 1196 72 1560 1561 # SOLV-377-TIP3-OH2-OT SOLV-377-TIP3-H1-HT - 1197 72 1560 1562 # SOLV-377-TIP3-OH2-OT SOLV-377-TIP3-H2-HT - 1198 72 1563 1564 # SOLV-378-TIP3-OH2-OT SOLV-378-TIP3-H1-HT - 1199 72 1563 1565 # SOLV-378-TIP3-OH2-OT SOLV-378-TIP3-H2-HT - 1200 72 1566 1567 # SOLV-379-TIP3-OH2-OT SOLV-379-TIP3-H1-HT - 1201 72 1566 1568 # SOLV-379-TIP3-OH2-OT SOLV-379-TIP3-H2-HT - 1202 72 1569 1570 # SOLV-380-TIP3-OH2-OT SOLV-380-TIP3-H1-HT - 1203 72 1569 1571 # SOLV-380-TIP3-OH2-OT SOLV-380-TIP3-H2-HT - 1204 72 1572 1573 # SOLV-381-TIP3-OH2-OT SOLV-381-TIP3-H1-HT - 1205 72 1572 1574 # SOLV-381-TIP3-OH2-OT SOLV-381-TIP3-H2-HT - 1206 72 1575 1576 # SOLV-382-TIP3-OH2-OT SOLV-382-TIP3-H1-HT - 1207 72 1575 1577 # SOLV-382-TIP3-OH2-OT SOLV-382-TIP3-H2-HT - 1208 72 1578 1579 # SOLV-383-TIP3-OH2-OT SOLV-383-TIP3-H1-HT - 1209 72 1578 1580 # SOLV-383-TIP3-OH2-OT SOLV-383-TIP3-H2-HT - 1210 72 1581 1582 # SOLV-384-TIP3-OH2-OT SOLV-384-TIP3-H1-HT - 1211 72 1581 1583 # SOLV-384-TIP3-OH2-OT SOLV-384-TIP3-H2-HT - 1212 72 1584 1585 # SOLV-385-TIP3-OH2-OT SOLV-385-TIP3-H1-HT - 1213 72 1584 1586 # SOLV-385-TIP3-OH2-OT SOLV-385-TIP3-H2-HT - 1214 72 1587 1588 # SOLV-386-TIP3-OH2-OT SOLV-386-TIP3-H1-HT - 1215 72 1587 1589 # SOLV-386-TIP3-OH2-OT SOLV-386-TIP3-H2-HT - 1216 72 1590 1591 # SOLV-387-TIP3-OH2-OT SOLV-387-TIP3-H1-HT - 1217 72 1590 1592 # SOLV-387-TIP3-OH2-OT SOLV-387-TIP3-H2-HT - 1218 72 1593 1594 # SOLV-388-TIP3-OH2-OT SOLV-388-TIP3-H1-HT - 1219 72 1593 1595 # SOLV-388-TIP3-OH2-OT SOLV-388-TIP3-H2-HT - 1220 72 1596 1597 # SOLV-389-TIP3-OH2-OT SOLV-389-TIP3-H1-HT - 1221 72 1596 1598 # SOLV-389-TIP3-OH2-OT SOLV-389-TIP3-H2-HT - 1222 72 1599 1600 # SOLV-390-TIP3-OH2-OT SOLV-390-TIP3-H1-HT - 1223 72 1599 1601 # SOLV-390-TIP3-OH2-OT SOLV-390-TIP3-H2-HT - 1224 72 1602 1603 # SOLV-391-TIP3-OH2-OT SOLV-391-TIP3-H1-HT - 1225 72 1602 1604 # SOLV-391-TIP3-OH2-OT SOLV-391-TIP3-H2-HT - 1226 72 1605 1606 # SOLV-392-TIP3-OH2-OT SOLV-392-TIP3-H1-HT - 1227 72 1605 1607 # SOLV-392-TIP3-OH2-OT SOLV-392-TIP3-H2-HT - 1228 72 1608 1609 # SOLV-393-TIP3-OH2-OT SOLV-393-TIP3-H1-HT - 1229 72 1608 1610 # SOLV-393-TIP3-OH2-OT SOLV-393-TIP3-H2-HT - 1230 72 1611 1612 # SOLV-394-TIP3-OH2-OT SOLV-394-TIP3-H1-HT - 1231 72 1611 1613 # SOLV-394-TIP3-OH2-OT SOLV-394-TIP3-H2-HT - 1232 72 1614 1615 # SOLV-395-TIP3-OH2-OT SOLV-395-TIP3-H1-HT - 1233 72 1614 1616 # SOLV-395-TIP3-OH2-OT SOLV-395-TIP3-H2-HT - 1234 72 1617 1618 # SOLV-396-TIP3-OH2-OT SOLV-396-TIP3-H1-HT - 1235 72 1617 1619 # SOLV-396-TIP3-OH2-OT SOLV-396-TIP3-H2-HT - 1236 72 1620 1621 # SOLV-397-TIP3-OH2-OT SOLV-397-TIP3-H1-HT - 1237 72 1620 1622 # SOLV-397-TIP3-OH2-OT SOLV-397-TIP3-H2-HT - 1238 72 1623 1624 # SOLV-398-TIP3-OH2-OT SOLV-398-TIP3-H1-HT - 1239 72 1623 1625 # SOLV-398-TIP3-OH2-OT SOLV-398-TIP3-H2-HT - 1240 72 1626 1627 # SOLV-399-TIP3-OH2-OT SOLV-399-TIP3-H1-HT - 1241 72 1626 1628 # SOLV-399-TIP3-OH2-OT SOLV-399-TIP3-H2-HT - 1242 72 1629 1630 # SOLV-400-TIP3-OH2-OT SOLV-400-TIP3-H1-HT - 1243 72 1629 1631 # SOLV-400-TIP3-OH2-OT SOLV-400-TIP3-H2-HT - 1244 72 1632 1633 # SOLV-401-TIP3-OH2-OT SOLV-401-TIP3-H1-HT - 1245 72 1632 1634 # SOLV-401-TIP3-OH2-OT SOLV-401-TIP3-H2-HT - 1246 72 1635 1636 # SOLV-402-TIP3-OH2-OT SOLV-402-TIP3-H1-HT - 1247 72 1635 1637 # SOLV-402-TIP3-OH2-OT SOLV-402-TIP3-H2-HT - 1248 72 1638 1639 # SOLV-403-TIP3-OH2-OT SOLV-403-TIP3-H1-HT - 1249 72 1638 1640 # SOLV-403-TIP3-OH2-OT SOLV-403-TIP3-H2-HT - 1250 72 1641 1642 # SOLV-404-TIP3-OH2-OT SOLV-404-TIP3-H1-HT - 1251 72 1641 1643 # SOLV-404-TIP3-OH2-OT SOLV-404-TIP3-H2-HT - 1252 72 1644 1645 # SOLV-405-TIP3-OH2-OT SOLV-405-TIP3-H1-HT - 1253 72 1644 1646 # SOLV-405-TIP3-OH2-OT SOLV-405-TIP3-H2-HT - 1254 72 1647 1648 # SOLV-406-TIP3-OH2-OT SOLV-406-TIP3-H1-HT - 1255 72 1647 1649 # SOLV-406-TIP3-OH2-OT SOLV-406-TIP3-H2-HT - 1256 72 1650 1651 # SOLV-407-TIP3-OH2-OT SOLV-407-TIP3-H1-HT - 1257 72 1650 1652 # SOLV-407-TIP3-OH2-OT SOLV-407-TIP3-H2-HT - 1258 72 1653 1654 # SOLV-408-TIP3-OH2-OT SOLV-408-TIP3-H1-HT - 1259 72 1653 1655 # SOLV-408-TIP3-OH2-OT SOLV-408-TIP3-H2-HT - 1260 72 1656 1657 # SOLV-409-TIP3-OH2-OT SOLV-409-TIP3-H1-HT - 1261 72 1656 1658 # SOLV-409-TIP3-OH2-OT SOLV-409-TIP3-H2-HT - 1262 72 1659 1660 # SOLV-410-TIP3-OH2-OT SOLV-410-TIP3-H1-HT - 1263 72 1659 1661 # SOLV-410-TIP3-OH2-OT SOLV-410-TIP3-H2-HT - 1264 72 1662 1663 # SOLV-411-TIP3-OH2-OT SOLV-411-TIP3-H1-HT - 1265 72 1662 1664 # SOLV-411-TIP3-OH2-OT SOLV-411-TIP3-H2-HT - 1266 72 1665 1666 # SOLV-412-TIP3-OH2-OT SOLV-412-TIP3-H1-HT - 1267 72 1665 1667 # SOLV-412-TIP3-OH2-OT SOLV-412-TIP3-H2-HT - 1268 72 1668 1669 # SOLV-413-TIP3-OH2-OT SOLV-413-TIP3-H1-HT - 1269 72 1668 1670 # SOLV-413-TIP3-OH2-OT SOLV-413-TIP3-H2-HT - 1270 72 1671 1672 # SOLV-414-TIP3-OH2-OT SOLV-414-TIP3-H1-HT - 1271 72 1671 1673 # SOLV-414-TIP3-OH2-OT SOLV-414-TIP3-H2-HT - 1272 72 1674 1675 # SOLV-415-TIP3-OH2-OT SOLV-415-TIP3-H1-HT - 1273 72 1674 1676 # SOLV-415-TIP3-OH2-OT SOLV-415-TIP3-H2-HT - 1274 72 1677 1678 # SOLV-416-TIP3-OH2-OT SOLV-416-TIP3-H1-HT - 1275 72 1677 1679 # SOLV-416-TIP3-OH2-OT SOLV-416-TIP3-H2-HT - 1276 72 1680 1681 # SOLV-417-TIP3-OH2-OT SOLV-417-TIP3-H1-HT - 1277 72 1680 1682 # SOLV-417-TIP3-OH2-OT SOLV-417-TIP3-H2-HT - 1278 72 1683 1684 # SOLV-418-TIP3-OH2-OT SOLV-418-TIP3-H1-HT - 1279 72 1683 1685 # SOLV-418-TIP3-OH2-OT SOLV-418-TIP3-H2-HT - 1280 72 1686 1687 # SOLV-419-TIP3-OH2-OT SOLV-419-TIP3-H1-HT - 1281 72 1686 1688 # SOLV-419-TIP3-OH2-OT SOLV-419-TIP3-H2-HT - 1282 72 1689 1690 # SOLV-420-TIP3-OH2-OT SOLV-420-TIP3-H1-HT - 1283 72 1689 1691 # SOLV-420-TIP3-OH2-OT SOLV-420-TIP3-H2-HT - 1284 72 1692 1693 # SOLV-421-TIP3-OH2-OT SOLV-421-TIP3-H1-HT - 1285 72 1692 1694 # SOLV-421-TIP3-OH2-OT SOLV-421-TIP3-H2-HT - 1286 72 1695 1696 # SOLV-422-TIP3-OH2-OT SOLV-422-TIP3-H1-HT - 1287 72 1695 1697 # SOLV-422-TIP3-OH2-OT SOLV-422-TIP3-H2-HT - 1288 72 1698 1699 # SOLV-423-TIP3-OH2-OT SOLV-423-TIP3-H1-HT - 1289 72 1698 1700 # SOLV-423-TIP3-OH2-OT SOLV-423-TIP3-H2-HT - 1290 72 1701 1702 # SOLV-424-TIP3-OH2-OT SOLV-424-TIP3-H1-HT - 1291 72 1701 1703 # SOLV-424-TIP3-OH2-OT SOLV-424-TIP3-H2-HT - 1292 72 1704 1705 # SOLV-425-TIP3-OH2-OT SOLV-425-TIP3-H1-HT - 1293 72 1704 1706 # SOLV-425-TIP3-OH2-OT SOLV-425-TIP3-H2-HT - 1294 72 1707 1708 # SOLV-426-TIP3-OH2-OT SOLV-426-TIP3-H1-HT - 1295 72 1707 1709 # SOLV-426-TIP3-OH2-OT SOLV-426-TIP3-H2-HT - 1296 72 1710 1711 # SOLV-427-TIP3-OH2-OT SOLV-427-TIP3-H1-HT - 1297 72 1710 1712 # SOLV-427-TIP3-OH2-OT SOLV-427-TIP3-H2-HT - 1298 72 1713 1714 # SOLV-428-TIP3-OH2-OT SOLV-428-TIP3-H1-HT - 1299 72 1713 1715 # SOLV-428-TIP3-OH2-OT SOLV-428-TIP3-H2-HT - 1300 72 1716 1717 # SOLV-429-TIP3-OH2-OT SOLV-429-TIP3-H1-HT - 1301 72 1716 1718 # SOLV-429-TIP3-OH2-OT SOLV-429-TIP3-H2-HT - 1302 72 1719 1720 # SOLV-430-TIP3-OH2-OT SOLV-430-TIP3-H1-HT - 1303 72 1719 1721 # SOLV-430-TIP3-OH2-OT SOLV-430-TIP3-H2-HT - 1304 72 1722 1723 # SOLV-431-TIP3-OH2-OT SOLV-431-TIP3-H1-HT - 1305 72 1722 1724 # SOLV-431-TIP3-OH2-OT SOLV-431-TIP3-H2-HT - 1306 72 1725 1726 # SOLV-432-TIP3-OH2-OT SOLV-432-TIP3-H1-HT - 1307 72 1725 1727 # SOLV-432-TIP3-OH2-OT SOLV-432-TIP3-H2-HT - 1308 72 1728 1729 # SOLV-433-TIP3-OH2-OT SOLV-433-TIP3-H1-HT - 1309 72 1728 1730 # SOLV-433-TIP3-OH2-OT SOLV-433-TIP3-H2-HT - 1310 72 1731 1732 # SOLV-434-TIP3-OH2-OT SOLV-434-TIP3-H1-HT - 1311 72 1731 1733 # SOLV-434-TIP3-OH2-OT SOLV-434-TIP3-H2-HT - 1312 72 1734 1735 # SOLV-435-TIP3-OH2-OT SOLV-435-TIP3-H1-HT - 1313 72 1734 1736 # SOLV-435-TIP3-OH2-OT SOLV-435-TIP3-H2-HT - 1314 72 1737 1738 # SOLV-436-TIP3-OH2-OT SOLV-436-TIP3-H1-HT - 1315 72 1737 1739 # SOLV-436-TIP3-OH2-OT SOLV-436-TIP3-H2-HT - 1316 72 1740 1741 # SOLV-437-TIP3-OH2-OT SOLV-437-TIP3-H1-HT - 1317 72 1740 1742 # SOLV-437-TIP3-OH2-OT SOLV-437-TIP3-H2-HT - 1318 72 1743 1744 # SOLV-438-TIP3-OH2-OT SOLV-438-TIP3-H1-HT - 1319 72 1743 1745 # SOLV-438-TIP3-OH2-OT SOLV-438-TIP3-H2-HT - 1320 72 1746 1747 # SOLV-439-TIP3-OH2-OT SOLV-439-TIP3-H1-HT - 1321 72 1746 1748 # SOLV-439-TIP3-OH2-OT SOLV-439-TIP3-H2-HT - 1322 72 1749 1750 # SOLV-440-TIP3-OH2-OT SOLV-440-TIP3-H1-HT - 1323 72 1749 1751 # SOLV-440-TIP3-OH2-OT SOLV-440-TIP3-H2-HT - 1324 72 1752 1753 # SOLV-441-TIP3-OH2-OT SOLV-441-TIP3-H1-HT - 1325 72 1752 1754 # SOLV-441-TIP3-OH2-OT SOLV-441-TIP3-H2-HT - 1326 72 1755 1756 # SOLV-442-TIP3-OH2-OT SOLV-442-TIP3-H1-HT - 1327 72 1755 1757 # SOLV-442-TIP3-OH2-OT SOLV-442-TIP3-H2-HT - 1328 72 1758 1759 # SOLV-443-TIP3-OH2-OT SOLV-443-TIP3-H1-HT - 1329 72 1758 1760 # SOLV-443-TIP3-OH2-OT SOLV-443-TIP3-H2-HT - 1330 72 1761 1762 # SOLV-444-TIP3-OH2-OT SOLV-444-TIP3-H1-HT - 1331 72 1761 1763 # SOLV-444-TIP3-OH2-OT SOLV-444-TIP3-H2-HT - 1332 72 1764 1765 # SOLV-445-TIP3-OH2-OT SOLV-445-TIP3-H1-HT - 1333 72 1764 1766 # SOLV-445-TIP3-OH2-OT SOLV-445-TIP3-H2-HT - 1334 72 1767 1768 # SOLV-446-TIP3-OH2-OT SOLV-446-TIP3-H1-HT - 1335 72 1767 1769 # SOLV-446-TIP3-OH2-OT SOLV-446-TIP3-H2-HT - 1336 72 1770 1771 # SOLV-447-TIP3-OH2-OT SOLV-447-TIP3-H1-HT - 1337 72 1770 1772 # SOLV-447-TIP3-OH2-OT SOLV-447-TIP3-H2-HT - 1338 72 1773 1774 # SOLV-448-TIP3-OH2-OT SOLV-448-TIP3-H1-HT - 1339 72 1773 1775 # SOLV-448-TIP3-OH2-OT SOLV-448-TIP3-H2-HT - 1340 72 1776 1777 # SOLV-449-TIP3-OH2-OT SOLV-449-TIP3-H1-HT - 1341 72 1776 1778 # SOLV-449-TIP3-OH2-OT SOLV-449-TIP3-H2-HT - 1342 72 1779 1780 # SOLV-450-TIP3-OH2-OT SOLV-450-TIP3-H1-HT - 1343 72 1779 1781 # SOLV-450-TIP3-OH2-OT SOLV-450-TIP3-H2-HT - 1344 72 1782 1783 # SOLV-451-TIP3-OH2-OT SOLV-451-TIP3-H1-HT - 1345 72 1782 1784 # SOLV-451-TIP3-OH2-OT SOLV-451-TIP3-H2-HT - 1346 72 1785 1786 # SOLV-452-TIP3-OH2-OT SOLV-452-TIP3-H1-HT - 1347 72 1785 1787 # SOLV-452-TIP3-OH2-OT SOLV-452-TIP3-H2-HT - 1348 72 1788 1789 # SOLV-453-TIP3-OH2-OT SOLV-453-TIP3-H1-HT - 1349 72 1788 1790 # SOLV-453-TIP3-OH2-OT SOLV-453-TIP3-H2-HT - 1350 72 1791 1792 # SOLV-454-TIP3-OH2-OT SOLV-454-TIP3-H1-HT - 1351 72 1791 1793 # SOLV-454-TIP3-OH2-OT SOLV-454-TIP3-H2-HT - 1352 72 1794 1795 # SOLV-455-TIP3-OH2-OT SOLV-455-TIP3-H1-HT - 1353 72 1794 1796 # SOLV-455-TIP3-OH2-OT SOLV-455-TIP3-H2-HT - 1354 72 1797 1798 # SOLV-456-TIP3-OH2-OT SOLV-456-TIP3-H1-HT - 1355 72 1797 1799 # SOLV-456-TIP3-OH2-OT SOLV-456-TIP3-H2-HT - 1356 72 1800 1801 # SOLV-457-TIP3-OH2-OT SOLV-457-TIP3-H1-HT - 1357 72 1800 1802 # SOLV-457-TIP3-OH2-OT SOLV-457-TIP3-H2-HT - 1358 72 1803 1804 # SOLV-458-TIP3-OH2-OT SOLV-458-TIP3-H1-HT - 1359 72 1803 1805 # SOLV-458-TIP3-OH2-OT SOLV-458-TIP3-H2-HT - 1360 72 1806 1807 # SOLV-459-TIP3-OH2-OT SOLV-459-TIP3-H1-HT - 1361 72 1806 1808 # SOLV-459-TIP3-OH2-OT SOLV-459-TIP3-H2-HT - 1362 72 1809 1810 # SOLV-460-TIP3-OH2-OT SOLV-460-TIP3-H1-HT - 1363 72 1809 1811 # SOLV-460-TIP3-OH2-OT SOLV-460-TIP3-H2-HT - 1364 72 1812 1813 # SOLV-461-TIP3-OH2-OT SOLV-461-TIP3-H1-HT - 1365 72 1812 1814 # SOLV-461-TIP3-OH2-OT SOLV-461-TIP3-H2-HT - 1366 72 1815 1816 # SOLV-462-TIP3-OH2-OT SOLV-462-TIP3-H1-HT - 1367 72 1815 1817 # SOLV-462-TIP3-OH2-OT SOLV-462-TIP3-H2-HT - 1368 72 1818 1819 # SOLV-463-TIP3-OH2-OT SOLV-463-TIP3-H1-HT - 1369 72 1818 1820 # SOLV-463-TIP3-OH2-OT SOLV-463-TIP3-H2-HT - 1370 72 1821 1822 # SOLV-464-TIP3-OH2-OT SOLV-464-TIP3-H1-HT - 1371 72 1821 1823 # SOLV-464-TIP3-OH2-OT SOLV-464-TIP3-H2-HT - 1372 72 1824 1825 # SOLV-465-TIP3-OH2-OT SOLV-465-TIP3-H1-HT - 1373 72 1824 1826 # SOLV-465-TIP3-OH2-OT SOLV-465-TIP3-H2-HT - 1374 72 1827 1828 # SOLV-466-TIP3-OH2-OT SOLV-466-TIP3-H1-HT - 1375 72 1827 1829 # SOLV-466-TIP3-OH2-OT SOLV-466-TIP3-H2-HT - 1376 72 1830 1831 # SOLV-467-TIP3-OH2-OT SOLV-467-TIP3-H1-HT - 1377 72 1830 1832 # SOLV-467-TIP3-OH2-OT SOLV-467-TIP3-H2-HT - 1378 72 1833 1834 # SOLV-468-TIP3-OH2-OT SOLV-468-TIP3-H1-HT - 1379 72 1833 1835 # SOLV-468-TIP3-OH2-OT SOLV-468-TIP3-H2-HT - 1380 72 1836 1837 # SOLV-469-TIP3-OH2-OT SOLV-469-TIP3-H1-HT - 1381 72 1836 1838 # SOLV-469-TIP3-OH2-OT SOLV-469-TIP3-H2-HT - 1382 72 1839 1840 # SOLV-470-TIP3-OH2-OT SOLV-470-TIP3-H1-HT - 1383 72 1839 1841 # SOLV-470-TIP3-OH2-OT SOLV-470-TIP3-H2-HT - 1384 72 1842 1843 # SOLV-471-TIP3-OH2-OT SOLV-471-TIP3-H1-HT - 1385 72 1842 1844 # SOLV-471-TIP3-OH2-OT SOLV-471-TIP3-H2-HT - 1386 72 1845 1846 # SOLV-472-TIP3-OH2-OT SOLV-472-TIP3-H1-HT - 1387 72 1845 1847 # SOLV-472-TIP3-OH2-OT SOLV-472-TIP3-H2-HT - 1388 72 1848 1849 # SOLV-473-TIP3-OH2-OT SOLV-473-TIP3-H1-HT - 1389 72 1848 1850 # SOLV-473-TIP3-OH2-OT SOLV-473-TIP3-H2-HT - 1390 72 1851 1852 # SOLV-474-TIP3-OH2-OT SOLV-474-TIP3-H1-HT - 1391 72 1851 1853 # SOLV-474-TIP3-OH2-OT SOLV-474-TIP3-H2-HT - 1392 72 1854 1855 # SOLV-475-TIP3-OH2-OT SOLV-475-TIP3-H1-HT - 1393 72 1854 1856 # SOLV-475-TIP3-OH2-OT SOLV-475-TIP3-H2-HT - 1394 72 1857 1858 # SOLV-476-TIP3-OH2-OT SOLV-476-TIP3-H1-HT - 1395 72 1857 1859 # SOLV-476-TIP3-OH2-OT SOLV-476-TIP3-H2-HT - 1396 72 1860 1861 # SOLV-477-TIP3-OH2-OT SOLV-477-TIP3-H1-HT - 1397 72 1860 1862 # SOLV-477-TIP3-OH2-OT SOLV-477-TIP3-H2-HT - 1398 72 1863 1864 # SOLV-478-TIP3-OH2-OT SOLV-478-TIP3-H1-HT - 1399 72 1863 1865 # SOLV-478-TIP3-OH2-OT SOLV-478-TIP3-H2-HT - 1400 72 1866 1867 # SOLV-479-TIP3-OH2-OT SOLV-479-TIP3-H1-HT - 1401 72 1866 1868 # SOLV-479-TIP3-OH2-OT SOLV-479-TIP3-H2-HT - 1402 72 1869 1870 # SOLV-480-TIP3-OH2-OT SOLV-480-TIP3-H1-HT - 1403 72 1869 1871 # SOLV-480-TIP3-OH2-OT SOLV-480-TIP3-H2-HT - 1404 72 1872 1873 # SOLV-481-TIP3-OH2-OT SOLV-481-TIP3-H1-HT - 1405 72 1872 1874 # SOLV-481-TIP3-OH2-OT SOLV-481-TIP3-H2-HT - 1406 72 1875 1876 # SOLV-482-TIP3-OH2-OT SOLV-482-TIP3-H1-HT - 1407 72 1875 1877 # SOLV-482-TIP3-OH2-OT SOLV-482-TIP3-H2-HT - 1408 72 1878 1879 # SOLV-483-TIP3-OH2-OT SOLV-483-TIP3-H1-HT - 1409 72 1878 1880 # SOLV-483-TIP3-OH2-OT SOLV-483-TIP3-H2-HT - 1410 72 1881 1882 # SOLV-484-TIP3-OH2-OT SOLV-484-TIP3-H1-HT - 1411 72 1881 1883 # SOLV-484-TIP3-OH2-OT SOLV-484-TIP3-H2-HT - 1412 72 1884 1885 # SOLV-485-TIP3-OH2-OT SOLV-485-TIP3-H1-HT - 1413 72 1884 1886 # SOLV-485-TIP3-OH2-OT SOLV-485-TIP3-H2-HT - 1414 72 1887 1888 # SOLV-486-TIP3-OH2-OT SOLV-486-TIP3-H1-HT - 1415 72 1887 1889 # SOLV-486-TIP3-OH2-OT SOLV-486-TIP3-H2-HT - 1416 72 1890 1891 # SOLV-487-TIP3-OH2-OT SOLV-487-TIP3-H1-HT - 1417 72 1890 1892 # SOLV-487-TIP3-OH2-OT SOLV-487-TIP3-H2-HT - 1418 72 1893 1894 # SOLV-488-TIP3-OH2-OT SOLV-488-TIP3-H1-HT - 1419 72 1893 1895 # SOLV-488-TIP3-OH2-OT SOLV-488-TIP3-H2-HT - 1420 72 1896 1897 # SOLV-489-TIP3-OH2-OT SOLV-489-TIP3-H1-HT - 1421 72 1896 1898 # SOLV-489-TIP3-OH2-OT SOLV-489-TIP3-H2-HT - 1422 72 1899 1900 # SOLV-490-TIP3-OH2-OT SOLV-490-TIP3-H1-HT - 1423 72 1899 1901 # SOLV-490-TIP3-OH2-OT SOLV-490-TIP3-H2-HT - 1424 72 1902 1903 # SOLV-491-TIP3-OH2-OT SOLV-491-TIP3-H1-HT - 1425 72 1902 1904 # SOLV-491-TIP3-OH2-OT SOLV-491-TIP3-H2-HT - 1426 72 1905 1906 # SOLV-492-TIP3-OH2-OT SOLV-492-TIP3-H1-HT - 1427 72 1905 1907 # SOLV-492-TIP3-OH2-OT SOLV-492-TIP3-H2-HT - 1428 72 1908 1909 # SOLV-493-TIP3-OH2-OT SOLV-493-TIP3-H1-HT - 1429 72 1908 1910 # SOLV-493-TIP3-OH2-OT SOLV-493-TIP3-H2-HT - 1430 72 1911 1912 # SOLV-494-TIP3-OH2-OT SOLV-494-TIP3-H1-HT - 1431 72 1911 1913 # SOLV-494-TIP3-OH2-OT SOLV-494-TIP3-H2-HT - 1432 72 1914 1915 # SOLV-495-TIP3-OH2-OT SOLV-495-TIP3-H1-HT - 1433 72 1914 1916 # SOLV-495-TIP3-OH2-OT SOLV-495-TIP3-H2-HT - 1434 72 1917 1918 # SOLV-496-TIP3-OH2-OT SOLV-496-TIP3-H1-HT - 1435 72 1917 1919 # SOLV-496-TIP3-OH2-OT SOLV-496-TIP3-H2-HT - 1436 72 1920 1921 # SOLV-497-TIP3-OH2-OT SOLV-497-TIP3-H1-HT - 1437 72 1920 1922 # SOLV-497-TIP3-OH2-OT SOLV-497-TIP3-H2-HT - 1438 72 1923 1924 # SOLV-498-TIP3-OH2-OT SOLV-498-TIP3-H1-HT - 1439 72 1923 1925 # SOLV-498-TIP3-OH2-OT SOLV-498-TIP3-H2-HT - 1440 72 1926 1927 # SOLV-499-TIP3-OH2-OT SOLV-499-TIP3-H1-HT - 1441 72 1926 1928 # SOLV-499-TIP3-OH2-OT SOLV-499-TIP3-H2-HT - 1442 72 1929 1930 # SOLV-500-TIP3-OH2-OT SOLV-500-TIP3-H1-HT - 1443 72 1929 1931 # SOLV-500-TIP3-OH2-OT SOLV-500-TIP3-H2-HT - 1444 72 1932 1933 # SOLV-501-TIP3-OH2-OT SOLV-501-TIP3-H1-HT - 1445 72 1932 1934 # SOLV-501-TIP3-OH2-OT SOLV-501-TIP3-H2-HT - 1446 72 1935 1936 # SOLV-502-TIP3-OH2-OT SOLV-502-TIP3-H1-HT - 1447 72 1935 1937 # SOLV-502-TIP3-OH2-OT SOLV-502-TIP3-H2-HT - 1448 72 1938 1939 # SOLV-503-TIP3-OH2-OT SOLV-503-TIP3-H1-HT - 1449 72 1938 1940 # SOLV-503-TIP3-OH2-OT SOLV-503-TIP3-H2-HT - 1450 72 1941 1942 # SOLV-504-TIP3-OH2-OT SOLV-504-TIP3-H1-HT - 1451 72 1941 1943 # SOLV-504-TIP3-OH2-OT SOLV-504-TIP3-H2-HT - 1452 72 1944 1945 # SOLV-505-TIP3-OH2-OT SOLV-505-TIP3-H1-HT - 1453 72 1944 1946 # SOLV-505-TIP3-OH2-OT SOLV-505-TIP3-H2-HT - 1454 72 1947 1948 # SOLV-506-TIP3-OH2-OT SOLV-506-TIP3-H1-HT - 1455 72 1947 1949 # SOLV-506-TIP3-OH2-OT SOLV-506-TIP3-H2-HT - 1456 72 1950 1951 # SOLV-507-TIP3-OH2-OT SOLV-507-TIP3-H1-HT - 1457 72 1950 1952 # SOLV-507-TIP3-OH2-OT SOLV-507-TIP3-H2-HT - 1458 72 1953 1954 # SOLV-508-TIP3-OH2-OT SOLV-508-TIP3-H1-HT - 1459 72 1953 1955 # SOLV-508-TIP3-OH2-OT SOLV-508-TIP3-H2-HT - 1460 72 1956 1957 # SOLV-509-TIP3-OH2-OT SOLV-509-TIP3-H1-HT - 1461 72 1956 1958 # SOLV-509-TIP3-OH2-OT SOLV-509-TIP3-H2-HT - 1462 72 1959 1960 # SOLV-510-TIP3-OH2-OT SOLV-510-TIP3-H1-HT - 1463 72 1959 1961 # SOLV-510-TIP3-OH2-OT SOLV-510-TIP3-H2-HT - 1464 72 1962 1963 # SOLV-511-TIP3-OH2-OT SOLV-511-TIP3-H1-HT - 1465 72 1962 1964 # SOLV-511-TIP3-OH2-OT SOLV-511-TIP3-H2-HT - 1466 72 1965 1966 # SOLV-512-TIP3-OH2-OT SOLV-512-TIP3-H1-HT - 1467 72 1965 1967 # SOLV-512-TIP3-OH2-OT SOLV-512-TIP3-H2-HT - 1468 72 1968 1969 # SOLV-513-TIP3-OH2-OT SOLV-513-TIP3-H1-HT - 1469 72 1968 1970 # SOLV-513-TIP3-OH2-OT SOLV-513-TIP3-H2-HT - 1470 72 1971 1972 # SOLV-514-TIP3-OH2-OT SOLV-514-TIP3-H1-HT - 1471 72 1971 1973 # SOLV-514-TIP3-OH2-OT SOLV-514-TIP3-H2-HT - 1472 72 1974 1975 # SOLV-515-TIP3-OH2-OT SOLV-515-TIP3-H1-HT - 1473 72 1974 1976 # SOLV-515-TIP3-OH2-OT SOLV-515-TIP3-H2-HT - 1474 72 1977 1978 # SOLV-516-TIP3-OH2-OT SOLV-516-TIP3-H1-HT - 1475 72 1977 1979 # SOLV-516-TIP3-OH2-OT SOLV-516-TIP3-H2-HT - 1476 72 1980 1981 # SOLV-517-TIP3-OH2-OT SOLV-517-TIP3-H1-HT - 1477 72 1980 1982 # SOLV-517-TIP3-OH2-OT SOLV-517-TIP3-H2-HT - 1478 72 1983 1984 # SOLV-518-TIP3-OH2-OT SOLV-518-TIP3-H1-HT - 1479 72 1983 1985 # SOLV-518-TIP3-OH2-OT SOLV-518-TIP3-H2-HT - 1480 72 1986 1987 # SOLV-519-TIP3-OH2-OT SOLV-519-TIP3-H1-HT - 1481 72 1986 1988 # SOLV-519-TIP3-OH2-OT SOLV-519-TIP3-H2-HT - 1482 72 1989 1990 # SOLV-520-TIP3-OH2-OT SOLV-520-TIP3-H1-HT - 1483 72 1989 1991 # SOLV-520-TIP3-OH2-OT SOLV-520-TIP3-H2-HT - 1484 72 1992 1993 # SOLV-521-TIP3-OH2-OT SOLV-521-TIP3-H1-HT - 1485 72 1992 1994 # SOLV-521-TIP3-OH2-OT SOLV-521-TIP3-H2-HT - 1486 72 1995 1996 # SOLV-522-TIP3-OH2-OT SOLV-522-TIP3-H1-HT - 1487 72 1995 1997 # SOLV-522-TIP3-OH2-OT SOLV-522-TIP3-H2-HT - 1488 72 1998 1999 # SOLV-523-TIP3-OH2-OT SOLV-523-TIP3-H1-HT - 1489 72 1998 2000 # SOLV-523-TIP3-OH2-OT SOLV-523-TIP3-H2-HT - 1490 72 2001 2002 # SOLV-524-TIP3-OH2-OT SOLV-524-TIP3-H1-HT - 1491 72 2001 2003 # SOLV-524-TIP3-OH2-OT SOLV-524-TIP3-H2-HT - 1492 72 2004 2005 # SOLV-525-TIP3-OH2-OT SOLV-525-TIP3-H1-HT - 1493 72 2004 2006 # SOLV-525-TIP3-OH2-OT SOLV-525-TIP3-H2-HT - 1494 72 2007 2008 # SOLV-526-TIP3-OH2-OT SOLV-526-TIP3-H1-HT - 1495 72 2007 2009 # SOLV-526-TIP3-OH2-OT SOLV-526-TIP3-H2-HT - 1496 72 2010 2011 # SOLV-527-TIP3-OH2-OT SOLV-527-TIP3-H1-HT - 1497 72 2010 2012 # SOLV-527-TIP3-OH2-OT SOLV-527-TIP3-H2-HT - 1498 72 2013 2014 # SOLV-528-TIP3-OH2-OT SOLV-528-TIP3-H1-HT - 1499 72 2013 2015 # SOLV-528-TIP3-OH2-OT SOLV-528-TIP3-H2-HT - 1500 72 2016 2017 # SOLV-529-TIP3-OH2-OT SOLV-529-TIP3-H1-HT - 1501 72 2016 2018 # SOLV-529-TIP3-OH2-OT SOLV-529-TIP3-H2-HT - 1502 72 2019 2020 # SOLV-530-TIP3-OH2-OT SOLV-530-TIP3-H1-HT - 1503 72 2019 2021 # SOLV-530-TIP3-OH2-OT SOLV-530-TIP3-H2-HT - 1504 72 2022 2023 # SOLV-531-TIP3-OH2-OT SOLV-531-TIP3-H1-HT - 1505 72 2022 2024 # SOLV-531-TIP3-OH2-OT SOLV-531-TIP3-H2-HT - 1506 72 2025 2026 # SOLV-532-TIP3-OH2-OT SOLV-532-TIP3-H1-HT - 1507 72 2025 2027 # SOLV-532-TIP3-OH2-OT SOLV-532-TIP3-H2-HT - 1508 72 2028 2029 # SOLV-533-TIP3-OH2-OT SOLV-533-TIP3-H1-HT - 1509 72 2028 2030 # SOLV-533-TIP3-OH2-OT SOLV-533-TIP3-H2-HT - 1510 72 2031 2032 # SOLV-534-TIP3-OH2-OT SOLV-534-TIP3-H1-HT - 1511 72 2031 2033 # SOLV-534-TIP3-OH2-OT SOLV-534-TIP3-H2-HT - 1512 72 2034 2035 # SOLV-535-TIP3-OH2-OT SOLV-535-TIP3-H1-HT - 1513 72 2034 2036 # SOLV-535-TIP3-OH2-OT SOLV-535-TIP3-H2-HT - 1514 72 2037 2038 # SOLV-536-TIP3-OH2-OT SOLV-536-TIP3-H1-HT - 1515 72 2037 2039 # SOLV-536-TIP3-OH2-OT SOLV-536-TIP3-H2-HT - 1516 72 2040 2041 # SOLV-537-TIP3-OH2-OT SOLV-537-TIP3-H1-HT - 1517 72 2040 2042 # SOLV-537-TIP3-OH2-OT SOLV-537-TIP3-H2-HT - 1518 72 2043 2044 # SOLV-538-TIP3-OH2-OT SOLV-538-TIP3-H1-HT - 1519 72 2043 2045 # SOLV-538-TIP3-OH2-OT SOLV-538-TIP3-H2-HT - 1520 72 2046 2047 # SOLV-539-TIP3-OH2-OT SOLV-539-TIP3-H1-HT - 1521 72 2046 2048 # SOLV-539-TIP3-OH2-OT SOLV-539-TIP3-H2-HT - 1522 72 2049 2050 # SOLV-540-TIP3-OH2-OT SOLV-540-TIP3-H1-HT - 1523 72 2049 2051 # SOLV-540-TIP3-OH2-OT SOLV-540-TIP3-H2-HT - 1524 72 2052 2053 # SOLV-541-TIP3-OH2-OT SOLV-541-TIP3-H1-HT - 1525 72 2052 2054 # SOLV-541-TIP3-OH2-OT SOLV-541-TIP3-H2-HT - 1526 72 2055 2056 # SOLV-542-TIP3-OH2-OT SOLV-542-TIP3-H1-HT - 1527 72 2055 2057 # SOLV-542-TIP3-OH2-OT SOLV-542-TIP3-H2-HT - 1528 72 2058 2059 # SOLV-543-TIP3-OH2-OT SOLV-543-TIP3-H1-HT - 1529 72 2058 2060 # SOLV-543-TIP3-OH2-OT SOLV-543-TIP3-H2-HT - 1530 72 2061 2062 # SOLV-544-TIP3-OH2-OT SOLV-544-TIP3-H1-HT - 1531 72 2061 2063 # SOLV-544-TIP3-OH2-OT SOLV-544-TIP3-H2-HT - 1532 72 2064 2065 # SOLV-545-TIP3-OH2-OT SOLV-545-TIP3-H1-HT - 1533 72 2064 2066 # SOLV-545-TIP3-OH2-OT SOLV-545-TIP3-H2-HT - 1534 72 2067 2068 # SOLV-546-TIP3-OH2-OT SOLV-546-TIP3-H1-HT - 1535 72 2067 2069 # SOLV-546-TIP3-OH2-OT SOLV-546-TIP3-H2-HT - 1536 72 2070 2071 # SOLV-547-TIP3-OH2-OT SOLV-547-TIP3-H1-HT - 1537 72 2070 2072 # SOLV-547-TIP3-OH2-OT SOLV-547-TIP3-H2-HT - 1538 72 2073 2074 # SOLV-548-TIP3-OH2-OT SOLV-548-TIP3-H1-HT - 1539 72 2073 2075 # SOLV-548-TIP3-OH2-OT SOLV-548-TIP3-H2-HT - 1540 72 2076 2077 # SOLV-549-TIP3-OH2-OT SOLV-549-TIP3-H1-HT - 1541 72 2076 2078 # SOLV-549-TIP3-OH2-OT SOLV-549-TIP3-H2-HT - 1542 72 2079 2080 # SOLV-550-TIP3-OH2-OT SOLV-550-TIP3-H1-HT - 1543 72 2079 2081 # SOLV-550-TIP3-OH2-OT SOLV-550-TIP3-H2-HT - 1544 72 2082 2083 # SOLV-551-TIP3-OH2-OT SOLV-551-TIP3-H1-HT - 1545 72 2082 2084 # SOLV-551-TIP3-OH2-OT SOLV-551-TIP3-H2-HT - 1546 72 2085 2086 # SOLV-552-TIP3-OH2-OT SOLV-552-TIP3-H1-HT - 1547 72 2085 2087 # SOLV-552-TIP3-OH2-OT SOLV-552-TIP3-H2-HT - 1548 72 2088 2089 # SOLV-553-TIP3-OH2-OT SOLV-553-TIP3-H1-HT - 1549 72 2088 2090 # SOLV-553-TIP3-OH2-OT SOLV-553-TIP3-H2-HT - 1550 72 2091 2092 # SOLV-554-TIP3-OH2-OT SOLV-554-TIP3-H1-HT - 1551 72 2091 2093 # SOLV-554-TIP3-OH2-OT SOLV-554-TIP3-H2-HT - 1552 72 2094 2095 # SOLV-555-TIP3-OH2-OT SOLV-555-TIP3-H1-HT - 1553 72 2094 2096 # SOLV-555-TIP3-OH2-OT SOLV-555-TIP3-H2-HT - 1554 72 2097 2098 # SOLV-556-TIP3-OH2-OT SOLV-556-TIP3-H1-HT - 1555 72 2097 2099 # SOLV-556-TIP3-OH2-OT SOLV-556-TIP3-H2-HT - 1556 72 2100 2101 # SOLV-557-TIP3-OH2-OT SOLV-557-TIP3-H1-HT - 1557 72 2100 2102 # SOLV-557-TIP3-OH2-OT SOLV-557-TIP3-H2-HT - 1558 72 2103 2104 # SOLV-558-TIP3-OH2-OT SOLV-558-TIP3-H1-HT - 1559 72 2103 2105 # SOLV-558-TIP3-OH2-OT SOLV-558-TIP3-H2-HT - 1560 72 2106 2107 # SOLV-559-TIP3-OH2-OT SOLV-559-TIP3-H1-HT - 1561 72 2106 2108 # SOLV-559-TIP3-OH2-OT SOLV-559-TIP3-H2-HT - 1562 72 2109 2110 # SOLV-560-TIP3-OH2-OT SOLV-560-TIP3-H1-HT - 1563 72 2109 2111 # SOLV-560-TIP3-OH2-OT SOLV-560-TIP3-H2-HT - 1564 72 2112 2113 # SOLV-561-TIP3-OH2-OT SOLV-561-TIP3-H1-HT - 1565 72 2112 2114 # SOLV-561-TIP3-OH2-OT SOLV-561-TIP3-H2-HT - 1566 72 2115 2116 # SOLV-562-TIP3-OH2-OT SOLV-562-TIP3-H1-HT - 1567 72 2115 2117 # SOLV-562-TIP3-OH2-OT SOLV-562-TIP3-H2-HT - 1568 72 2118 2119 # SOLV-563-TIP3-OH2-OT SOLV-563-TIP3-H1-HT - 1569 72 2118 2120 # SOLV-563-TIP3-OH2-OT SOLV-563-TIP3-H2-HT - 1570 72 2121 2122 # SOLV-564-TIP3-OH2-OT SOLV-564-TIP3-H1-HT - 1571 72 2121 2123 # SOLV-564-TIP3-OH2-OT SOLV-564-TIP3-H2-HT - 1572 72 2124 2125 # SOLV-565-TIP3-OH2-OT SOLV-565-TIP3-H1-HT - 1573 72 2124 2126 # SOLV-565-TIP3-OH2-OT SOLV-565-TIP3-H2-HT - 1574 72 2127 2128 # SOLV-566-TIP3-OH2-OT SOLV-566-TIP3-H1-HT - 1575 72 2127 2129 # SOLV-566-TIP3-OH2-OT SOLV-566-TIP3-H2-HT - 1576 72 2130 2131 # SOLV-567-TIP3-OH2-OT SOLV-567-TIP3-H1-HT - 1577 72 2130 2132 # SOLV-567-TIP3-OH2-OT SOLV-567-TIP3-H2-HT - 1578 72 2133 2134 # SOLV-568-TIP3-OH2-OT SOLV-568-TIP3-H1-HT - 1579 72 2133 2135 # SOLV-568-TIP3-OH2-OT SOLV-568-TIP3-H2-HT - 1580 72 2136 2137 # SOLV-569-TIP3-OH2-OT SOLV-569-TIP3-H1-HT - 1581 72 2136 2138 # SOLV-569-TIP3-OH2-OT SOLV-569-TIP3-H2-HT - 1582 72 2139 2140 # SOLV-570-TIP3-OH2-OT SOLV-570-TIP3-H1-HT - 1583 72 2139 2141 # SOLV-570-TIP3-OH2-OT SOLV-570-TIP3-H2-HT - 1584 72 2142 2143 # SOLV-571-TIP3-OH2-OT SOLV-571-TIP3-H1-HT - 1585 72 2142 2144 # SOLV-571-TIP3-OH2-OT SOLV-571-TIP3-H2-HT - 1586 72 2145 2146 # SOLV-572-TIP3-OH2-OT SOLV-572-TIP3-H1-HT - 1587 72 2145 2147 # SOLV-572-TIP3-OH2-OT SOLV-572-TIP3-H2-HT - 1588 72 2148 2149 # SOLV-573-TIP3-OH2-OT SOLV-573-TIP3-H1-HT - 1589 72 2148 2150 # SOLV-573-TIP3-OH2-OT SOLV-573-TIP3-H2-HT - 1590 72 2151 2152 # SOLV-574-TIP3-OH2-OT SOLV-574-TIP3-H1-HT - 1591 72 2151 2153 # SOLV-574-TIP3-OH2-OT SOLV-574-TIP3-H2-HT - 1592 72 2154 2155 # SOLV-575-TIP3-OH2-OT SOLV-575-TIP3-H1-HT - 1593 72 2154 2156 # SOLV-575-TIP3-OH2-OT SOLV-575-TIP3-H2-HT - 1594 72 2157 2158 # SOLV-576-TIP3-OH2-OT SOLV-576-TIP3-H1-HT - 1595 72 2157 2159 # SOLV-576-TIP3-OH2-OT SOLV-576-TIP3-H2-HT - 1596 72 2160 2161 # SOLV-577-TIP3-OH2-OT SOLV-577-TIP3-H1-HT - 1597 72 2160 2162 # SOLV-577-TIP3-OH2-OT SOLV-577-TIP3-H2-HT - 1598 72 2163 2164 # SOLV-578-TIP3-OH2-OT SOLV-578-TIP3-H1-HT - 1599 72 2163 2165 # SOLV-578-TIP3-OH2-OT SOLV-578-TIP3-H2-HT - 1600 72 2166 2167 # SOLV-579-TIP3-OH2-OT SOLV-579-TIP3-H1-HT - 1601 72 2166 2168 # SOLV-579-TIP3-OH2-OT SOLV-579-TIP3-H2-HT - 1602 72 2169 2170 # SOLV-580-TIP3-OH2-OT SOLV-580-TIP3-H1-HT - 1603 72 2169 2171 # SOLV-580-TIP3-OH2-OT SOLV-580-TIP3-H2-HT - 1604 72 2172 2173 # SOLV-581-TIP3-OH2-OT SOLV-581-TIP3-H1-HT - 1605 72 2172 2174 # SOLV-581-TIP3-OH2-OT SOLV-581-TIP3-H2-HT - 1606 72 2175 2176 # SOLV-582-TIP3-OH2-OT SOLV-582-TIP3-H1-HT - 1607 72 2175 2177 # SOLV-582-TIP3-OH2-OT SOLV-582-TIP3-H2-HT - 1608 72 2178 2179 # SOLV-583-TIP3-OH2-OT SOLV-583-TIP3-H1-HT - 1609 72 2178 2180 # SOLV-583-TIP3-OH2-OT SOLV-583-TIP3-H2-HT - 1610 72 2181 2182 # SOLV-584-TIP3-OH2-OT SOLV-584-TIP3-H1-HT - 1611 72 2181 2183 # SOLV-584-TIP3-OH2-OT SOLV-584-TIP3-H2-HT - 1612 72 2184 2185 # SOLV-585-TIP3-OH2-OT SOLV-585-TIP3-H1-HT - 1613 72 2184 2186 # SOLV-585-TIP3-OH2-OT SOLV-585-TIP3-H2-HT - 1614 72 2187 2188 # SOLV-586-TIP3-OH2-OT SOLV-586-TIP3-H1-HT - 1615 72 2187 2189 # SOLV-586-TIP3-OH2-OT SOLV-586-TIP3-H2-HT - 1616 72 2190 2191 # SOLV-587-TIP3-OH2-OT SOLV-587-TIP3-H1-HT - 1617 72 2190 2192 # SOLV-587-TIP3-OH2-OT SOLV-587-TIP3-H2-HT - 1618 72 2193 2194 # SOLV-588-TIP3-OH2-OT SOLV-588-TIP3-H1-HT - 1619 72 2193 2195 # SOLV-588-TIP3-OH2-OT SOLV-588-TIP3-H2-HT - 1620 72 2196 2197 # SOLV-589-TIP3-OH2-OT SOLV-589-TIP3-H1-HT - 1621 72 2196 2198 # SOLV-589-TIP3-OH2-OT SOLV-589-TIP3-H2-HT - 1622 72 2199 2200 # SOLV-590-TIP3-OH2-OT SOLV-590-TIP3-H1-HT - 1623 72 2199 2201 # SOLV-590-TIP3-OH2-OT SOLV-590-TIP3-H2-HT - 1624 72 2202 2203 # SOLV-591-TIP3-OH2-OT SOLV-591-TIP3-H1-HT - 1625 72 2202 2204 # SOLV-591-TIP3-OH2-OT SOLV-591-TIP3-H2-HT - 1626 72 2205 2206 # SOLV-592-TIP3-OH2-OT SOLV-592-TIP3-H1-HT - 1627 72 2205 2207 # SOLV-592-TIP3-OH2-OT SOLV-592-TIP3-H2-HT - 1628 72 2208 2209 # SOLV-593-TIP3-OH2-OT SOLV-593-TIP3-H1-HT - 1629 72 2208 2210 # SOLV-593-TIP3-OH2-OT SOLV-593-TIP3-H2-HT - 1630 72 2211 2212 # SOLV-594-TIP3-OH2-OT SOLV-594-TIP3-H1-HT - 1631 72 2211 2213 # SOLV-594-TIP3-OH2-OT SOLV-594-TIP3-H2-HT - 1632 72 2214 2215 # SOLV-595-TIP3-OH2-OT SOLV-595-TIP3-H1-HT - 1633 72 2214 2216 # SOLV-595-TIP3-OH2-OT SOLV-595-TIP3-H2-HT - 1634 72 2217 2218 # SOLV-596-TIP3-OH2-OT SOLV-596-TIP3-H1-HT - 1635 72 2217 2219 # SOLV-596-TIP3-OH2-OT SOLV-596-TIP3-H2-HT - 1636 72 2220 2221 # SOLV-597-TIP3-OH2-OT SOLV-597-TIP3-H1-HT - 1637 72 2220 2222 # SOLV-597-TIP3-OH2-OT SOLV-597-TIP3-H2-HT - 1638 72 2223 2224 # SOLV-598-TIP3-OH2-OT SOLV-598-TIP3-H1-HT - 1639 72 2223 2225 # SOLV-598-TIP3-OH2-OT SOLV-598-TIP3-H2-HT - 1640 72 2226 2227 # SOLV-599-TIP3-OH2-OT SOLV-599-TIP3-H1-HT - 1641 72 2226 2228 # SOLV-599-TIP3-OH2-OT SOLV-599-TIP3-H2-HT - 1642 72 2229 2230 # SOLV-600-TIP3-OH2-OT SOLV-600-TIP3-H1-HT - 1643 72 2229 2231 # SOLV-600-TIP3-OH2-OT SOLV-600-TIP3-H2-HT - 1644 72 2232 2233 # SOLV-601-TIP3-OH2-OT SOLV-601-TIP3-H1-HT - 1645 72 2232 2234 # SOLV-601-TIP3-OH2-OT SOLV-601-TIP3-H2-HT - 1646 72 2235 2236 # SOLV-602-TIP3-OH2-OT SOLV-602-TIP3-H1-HT - 1647 72 2235 2237 # SOLV-602-TIP3-OH2-OT SOLV-602-TIP3-H2-HT - 1648 72 2238 2239 # SOLV-603-TIP3-OH2-OT SOLV-603-TIP3-H1-HT - 1649 72 2238 2240 # SOLV-603-TIP3-OH2-OT SOLV-603-TIP3-H2-HT - 1650 72 2241 2242 # SOLV-604-TIP3-OH2-OT SOLV-604-TIP3-H1-HT - 1651 72 2241 2243 # SOLV-604-TIP3-OH2-OT SOLV-604-TIP3-H2-HT - 1652 72 2244 2245 # SOLV-605-TIP3-OH2-OT SOLV-605-TIP3-H1-HT - 1653 72 2244 2246 # SOLV-605-TIP3-OH2-OT SOLV-605-TIP3-H2-HT - 1654 72 2247 2248 # SOLV-606-TIP3-OH2-OT SOLV-606-TIP3-H1-HT - 1655 72 2247 2249 # SOLV-606-TIP3-OH2-OT SOLV-606-TIP3-H2-HT - 1656 72 2250 2251 # SOLV-607-TIP3-OH2-OT SOLV-607-TIP3-H1-HT - 1657 72 2250 2252 # SOLV-607-TIP3-OH2-OT SOLV-607-TIP3-H2-HT - 1658 72 2253 2254 # SOLV-608-TIP3-OH2-OT SOLV-608-TIP3-H1-HT - 1659 72 2253 2255 # SOLV-608-TIP3-OH2-OT SOLV-608-TIP3-H2-HT - 1660 72 2256 2257 # SOLV-609-TIP3-OH2-OT SOLV-609-TIP3-H1-HT - 1661 72 2256 2258 # SOLV-609-TIP3-OH2-OT SOLV-609-TIP3-H2-HT - 1662 72 2259 2260 # SOLV-610-TIP3-OH2-OT SOLV-610-TIP3-H1-HT - 1663 72 2259 2261 # SOLV-610-TIP3-OH2-OT SOLV-610-TIP3-H2-HT - 1664 72 2262 2263 # SOLV-611-TIP3-OH2-OT SOLV-611-TIP3-H1-HT - 1665 72 2262 2264 # SOLV-611-TIP3-OH2-OT SOLV-611-TIP3-H2-HT - 1666 72 2265 2266 # SOLV-612-TIP3-OH2-OT SOLV-612-TIP3-H1-HT - 1667 72 2265 2267 # SOLV-612-TIP3-OH2-OT SOLV-612-TIP3-H2-HT - 1668 72 2268 2269 # SOLV-613-TIP3-OH2-OT SOLV-613-TIP3-H1-HT - 1669 72 2268 2270 # SOLV-613-TIP3-OH2-OT SOLV-613-TIP3-H2-HT - 1670 72 2271 2272 # SOLV-614-TIP3-OH2-OT SOLV-614-TIP3-H1-HT - 1671 72 2271 2273 # SOLV-614-TIP3-OH2-OT SOLV-614-TIP3-H2-HT - 1672 72 2274 2275 # SOLV-615-TIP3-OH2-OT SOLV-615-TIP3-H1-HT - 1673 72 2274 2276 # SOLV-615-TIP3-OH2-OT SOLV-615-TIP3-H2-HT - 1674 72 2277 2278 # SOLV-616-TIP3-OH2-OT SOLV-616-TIP3-H1-HT - 1675 72 2277 2279 # SOLV-616-TIP3-OH2-OT SOLV-616-TIP3-H2-HT - 1676 72 2280 2281 # SOLV-617-TIP3-OH2-OT SOLV-617-TIP3-H1-HT - 1677 72 2280 2282 # SOLV-617-TIP3-OH2-OT SOLV-617-TIP3-H2-HT - 1678 72 2283 2284 # SOLV-618-TIP3-OH2-OT SOLV-618-TIP3-H1-HT - 1679 72 2283 2285 # SOLV-618-TIP3-OH2-OT SOLV-618-TIP3-H2-HT - 1680 72 2286 2287 # SOLV-619-TIP3-OH2-OT SOLV-619-TIP3-H1-HT - 1681 72 2286 2288 # SOLV-619-TIP3-OH2-OT SOLV-619-TIP3-H2-HT - 1682 72 2289 2290 # SOLV-620-TIP3-OH2-OT SOLV-620-TIP3-H1-HT - 1683 72 2289 2291 # SOLV-620-TIP3-OH2-OT SOLV-620-TIP3-H2-HT - 1684 72 2292 2293 # SOLV-621-TIP3-OH2-OT SOLV-621-TIP3-H1-HT - 1685 72 2292 2294 # SOLV-621-TIP3-OH2-OT SOLV-621-TIP3-H2-HT - 1686 72 2295 2296 # SOLV-622-TIP3-OH2-OT SOLV-622-TIP3-H1-HT - 1687 72 2295 2297 # SOLV-622-TIP3-OH2-OT SOLV-622-TIP3-H2-HT - 1688 72 2298 2299 # SOLV-623-TIP3-OH2-OT SOLV-623-TIP3-H1-HT - 1689 72 2298 2300 # SOLV-623-TIP3-OH2-OT SOLV-623-TIP3-H2-HT - 1690 72 2301 2302 # SOLV-624-TIP3-OH2-OT SOLV-624-TIP3-H1-HT - 1691 72 2301 2303 # SOLV-624-TIP3-OH2-OT SOLV-624-TIP3-H2-HT - 1692 72 2304 2305 # SOLV-625-TIP3-OH2-OT SOLV-625-TIP3-H1-HT - 1693 72 2304 2306 # SOLV-625-TIP3-OH2-OT SOLV-625-TIP3-H2-HT - 1694 72 2307 2308 # SOLV-626-TIP3-OH2-OT SOLV-626-TIP3-H1-HT - 1695 72 2307 2309 # SOLV-626-TIP3-OH2-OT SOLV-626-TIP3-H2-HT - 1696 72 2310 2311 # SOLV-627-TIP3-OH2-OT SOLV-627-TIP3-H1-HT - 1697 72 2310 2312 # SOLV-627-TIP3-OH2-OT SOLV-627-TIP3-H2-HT - 1698 72 2313 2314 # SOLV-628-TIP3-OH2-OT SOLV-628-TIP3-H1-HT - 1699 72 2313 2315 # SOLV-628-TIP3-OH2-OT SOLV-628-TIP3-H2-HT - 1700 72 2316 2317 # SOLV-629-TIP3-OH2-OT SOLV-629-TIP3-H1-HT - 1701 72 2316 2318 # SOLV-629-TIP3-OH2-OT SOLV-629-TIP3-H2-HT - 1702 72 2319 2320 # SOLV-630-TIP3-OH2-OT SOLV-630-TIP3-H1-HT - 1703 72 2319 2321 # SOLV-630-TIP3-OH2-OT SOLV-630-TIP3-H2-HT - 1704 72 2322 2323 # SOLV-631-TIP3-OH2-OT SOLV-631-TIP3-H1-HT - 1705 72 2322 2324 # SOLV-631-TIP3-OH2-OT SOLV-631-TIP3-H2-HT - 1706 72 2325 2326 # SOLV-632-TIP3-OH2-OT SOLV-632-TIP3-H1-HT - 1707 72 2325 2327 # SOLV-632-TIP3-OH2-OT SOLV-632-TIP3-H2-HT - 1708 72 2328 2329 # SOLV-633-TIP3-OH2-OT SOLV-633-TIP3-H1-HT - 1709 72 2328 2330 # SOLV-633-TIP3-OH2-OT SOLV-633-TIP3-H2-HT - 1710 72 2331 2332 # SOLV-634-TIP3-OH2-OT SOLV-634-TIP3-H1-HT - 1711 72 2331 2333 # SOLV-634-TIP3-OH2-OT SOLV-634-TIP3-H2-HT - 1712 72 2334 2335 # SOLV-635-TIP3-OH2-OT SOLV-635-TIP3-H1-HT - 1713 72 2334 2336 # SOLV-635-TIP3-OH2-OT SOLV-635-TIP3-H2-HT - 1714 72 2337 2338 # SOLV-636-TIP3-OH2-OT SOLV-636-TIP3-H1-HT - 1715 72 2337 2339 # SOLV-636-TIP3-OH2-OT SOLV-636-TIP3-H2-HT - 1716 72 2340 2341 # SOLV-637-TIP3-OH2-OT SOLV-637-TIP3-H1-HT - 1717 72 2340 2342 # SOLV-637-TIP3-OH2-OT SOLV-637-TIP3-H2-HT - 1718 72 2343 2344 # SOLV-638-TIP3-OH2-OT SOLV-638-TIP3-H1-HT - 1719 72 2343 2345 # SOLV-638-TIP3-OH2-OT SOLV-638-TIP3-H2-HT - 1720 72 2346 2347 # SOLV-639-TIP3-OH2-OT SOLV-639-TIP3-H1-HT - 1721 72 2346 2348 # SOLV-639-TIP3-OH2-OT SOLV-639-TIP3-H2-HT - 1722 72 2349 2350 # SOLV-640-TIP3-OH2-OT SOLV-640-TIP3-H1-HT - 1723 72 2349 2351 # SOLV-640-TIP3-OH2-OT SOLV-640-TIP3-H2-HT - 1724 72 2352 2353 # SOLV-641-TIP3-OH2-OT SOLV-641-TIP3-H1-HT - 1725 72 2352 2354 # SOLV-641-TIP3-OH2-OT SOLV-641-TIP3-H2-HT - 1726 72 2355 2356 # SOLV-642-TIP3-OH2-OT SOLV-642-TIP3-H1-HT - 1727 72 2355 2357 # SOLV-642-TIP3-OH2-OT SOLV-642-TIP3-H2-HT - 1728 72 2358 2359 # SOLV-643-TIP3-OH2-OT SOLV-643-TIP3-H1-HT - 1729 72 2358 2360 # SOLV-643-TIP3-OH2-OT SOLV-643-TIP3-H2-HT - 1730 72 2361 2362 # SOLV-644-TIP3-OH2-OT SOLV-644-TIP3-H1-HT - 1731 72 2361 2363 # SOLV-644-TIP3-OH2-OT SOLV-644-TIP3-H2-HT - 1732 72 2364 2365 # SOLV-645-TIP3-OH2-OT SOLV-645-TIP3-H1-HT - 1733 72 2364 2366 # SOLV-645-TIP3-OH2-OT SOLV-645-TIP3-H2-HT - 1734 72 2367 2368 # SOLV-646-TIP3-OH2-OT SOLV-646-TIP3-H1-HT - 1735 72 2367 2369 # SOLV-646-TIP3-OH2-OT SOLV-646-TIP3-H2-HT - 1736 72 2370 2371 # SOLV-647-TIP3-OH2-OT SOLV-647-TIP3-H1-HT - 1737 72 2370 2372 # SOLV-647-TIP3-OH2-OT SOLV-647-TIP3-H2-HT - 1738 72 2373 2374 # SOLV-648-TIP3-OH2-OT SOLV-648-TIP3-H1-HT - 1739 72 2373 2375 # SOLV-648-TIP3-OH2-OT SOLV-648-TIP3-H2-HT - 1740 72 2376 2377 # SOLV-649-TIP3-OH2-OT SOLV-649-TIP3-H1-HT - 1741 72 2376 2378 # SOLV-649-TIP3-OH2-OT SOLV-649-TIP3-H2-HT - 1742 72 2379 2380 # SOLV-650-TIP3-OH2-OT SOLV-650-TIP3-H1-HT - 1743 72 2379 2381 # SOLV-650-TIP3-OH2-OT SOLV-650-TIP3-H2-HT - 1744 72 2382 2383 # SOLV-651-TIP3-OH2-OT SOLV-651-TIP3-H1-HT - 1745 72 2382 2384 # SOLV-651-TIP3-OH2-OT SOLV-651-TIP3-H2-HT - 1746 72 2385 2386 # SOLV-652-TIP3-OH2-OT SOLV-652-TIP3-H1-HT - 1747 72 2385 2387 # SOLV-652-TIP3-OH2-OT SOLV-652-TIP3-H2-HT - 1748 72 2388 2389 # SOLV-653-TIP3-OH2-OT SOLV-653-TIP3-H1-HT - 1749 72 2388 2390 # SOLV-653-TIP3-OH2-OT SOLV-653-TIP3-H2-HT - 1750 72 2391 2392 # SOLV-654-TIP3-OH2-OT SOLV-654-TIP3-H1-HT - 1751 72 2391 2393 # SOLV-654-TIP3-OH2-OT SOLV-654-TIP3-H2-HT - 1752 72 2394 2395 # SOLV-655-TIP3-OH2-OT SOLV-655-TIP3-H1-HT - 1753 72 2394 2396 # SOLV-655-TIP3-OH2-OT SOLV-655-TIP3-H2-HT - 1754 72 2397 2398 # SOLV-656-TIP3-OH2-OT SOLV-656-TIP3-H1-HT - 1755 72 2397 2399 # SOLV-656-TIP3-OH2-OT SOLV-656-TIP3-H2-HT - 1756 72 2400 2401 # SOLV-657-TIP3-OH2-OT SOLV-657-TIP3-H1-HT - 1757 72 2400 2402 # SOLV-657-TIP3-OH2-OT SOLV-657-TIP3-H2-HT - 1758 72 2403 2404 # SOLV-658-TIP3-OH2-OT SOLV-658-TIP3-H1-HT - 1759 72 2403 2405 # SOLV-658-TIP3-OH2-OT SOLV-658-TIP3-H2-HT - 1760 72 2406 2407 # SOLV-659-TIP3-OH2-OT SOLV-659-TIP3-H1-HT - 1761 72 2406 2408 # SOLV-659-TIP3-OH2-OT SOLV-659-TIP3-H2-HT - 1762 72 2409 2410 # SOLV-660-TIP3-OH2-OT SOLV-660-TIP3-H1-HT - 1763 72 2409 2411 # SOLV-660-TIP3-OH2-OT SOLV-660-TIP3-H2-HT - 1764 72 2412 2413 # SOLV-661-TIP3-OH2-OT SOLV-661-TIP3-H1-HT - 1765 72 2412 2414 # SOLV-661-TIP3-OH2-OT SOLV-661-TIP3-H2-HT - 1766 72 2415 2416 # SOLV-662-TIP3-OH2-OT SOLV-662-TIP3-H1-HT - 1767 72 2415 2417 # SOLV-662-TIP3-OH2-OT SOLV-662-TIP3-H2-HT - 1768 72 2418 2419 # SOLV-663-TIP3-OH2-OT SOLV-663-TIP3-H1-HT - 1769 72 2418 2420 # SOLV-663-TIP3-OH2-OT SOLV-663-TIP3-H2-HT - 1770 72 2421 2422 # SOLV-664-TIP3-OH2-OT SOLV-664-TIP3-H1-HT - 1771 72 2421 2423 # SOLV-664-TIP3-OH2-OT SOLV-664-TIP3-H2-HT - 1772 72 2424 2425 # SOLV-665-TIP3-OH2-OT SOLV-665-TIP3-H1-HT - 1773 72 2424 2426 # SOLV-665-TIP3-OH2-OT SOLV-665-TIP3-H2-HT - 1774 72 2427 2428 # SOLV-666-TIP3-OH2-OT SOLV-666-TIP3-H1-HT - 1775 72 2427 2429 # SOLV-666-TIP3-OH2-OT SOLV-666-TIP3-H2-HT - 1776 72 2430 2431 # SOLV-667-TIP3-OH2-OT SOLV-667-TIP3-H1-HT - 1777 72 2430 2432 # SOLV-667-TIP3-OH2-OT SOLV-667-TIP3-H2-HT - 1778 72 2433 2434 # SOLV-668-TIP3-OH2-OT SOLV-668-TIP3-H1-HT - 1779 72 2433 2435 # SOLV-668-TIP3-OH2-OT SOLV-668-TIP3-H2-HT - 1780 72 2436 2437 # SOLV-669-TIP3-OH2-OT SOLV-669-TIP3-H1-HT - 1781 72 2436 2438 # SOLV-669-TIP3-OH2-OT SOLV-669-TIP3-H2-HT - 1782 72 2439 2440 # SOLV-670-TIP3-OH2-OT SOLV-670-TIP3-H1-HT - 1783 72 2439 2441 # SOLV-670-TIP3-OH2-OT SOLV-670-TIP3-H2-HT - 1784 72 2442 2443 # SOLV-671-TIP3-OH2-OT SOLV-671-TIP3-H1-HT - 1785 72 2442 2444 # SOLV-671-TIP3-OH2-OT SOLV-671-TIP3-H2-HT - 1786 72 2445 2446 # SOLV-672-TIP3-OH2-OT SOLV-672-TIP3-H1-HT - 1787 72 2445 2447 # SOLV-672-TIP3-OH2-OT SOLV-672-TIP3-H2-HT - 1788 72 2448 2449 # SOLV-673-TIP3-OH2-OT SOLV-673-TIP3-H1-HT - 1789 72 2448 2450 # SOLV-673-TIP3-OH2-OT SOLV-673-TIP3-H2-HT - 1790 72 2451 2452 # SOLV-674-TIP3-OH2-OT SOLV-674-TIP3-H1-HT - 1791 72 2451 2453 # SOLV-674-TIP3-OH2-OT SOLV-674-TIP3-H2-HT - 1792 72 2454 2455 # SOLV-675-TIP3-OH2-OT SOLV-675-TIP3-H1-HT - 1793 72 2454 2456 # SOLV-675-TIP3-OH2-OT SOLV-675-TIP3-H2-HT - 1794 72 2457 2458 # SOLV-676-TIP3-OH2-OT SOLV-676-TIP3-H1-HT - 1795 72 2457 2459 # SOLV-676-TIP3-OH2-OT SOLV-676-TIP3-H2-HT - 1796 72 2460 2461 # SOLV-677-TIP3-OH2-OT SOLV-677-TIP3-H1-HT - 1797 72 2460 2462 # SOLV-677-TIP3-OH2-OT SOLV-677-TIP3-H2-HT - 1798 72 2463 2464 # SOLV-678-TIP3-OH2-OT SOLV-678-TIP3-H1-HT - 1799 72 2463 2465 # SOLV-678-TIP3-OH2-OT SOLV-678-TIP3-H2-HT - 1800 72 2466 2467 # SOLV-679-TIP3-OH2-OT SOLV-679-TIP3-H1-HT - 1801 72 2466 2468 # SOLV-679-TIP3-OH2-OT SOLV-679-TIP3-H2-HT - 1802 72 2469 2470 # SOLV-680-TIP3-OH2-OT SOLV-680-TIP3-H1-HT - 1803 72 2469 2471 # SOLV-680-TIP3-OH2-OT SOLV-680-TIP3-H2-HT - 1804 72 2472 2473 # SOLV-681-TIP3-OH2-OT SOLV-681-TIP3-H1-HT - 1805 72 2472 2474 # SOLV-681-TIP3-OH2-OT SOLV-681-TIP3-H2-HT - 1806 72 2475 2476 # SOLV-682-TIP3-OH2-OT SOLV-682-TIP3-H1-HT - 1807 72 2475 2477 # SOLV-682-TIP3-OH2-OT SOLV-682-TIP3-H2-HT - 1808 72 2478 2479 # SOLV-683-TIP3-OH2-OT SOLV-683-TIP3-H1-HT - 1809 72 2478 2480 # SOLV-683-TIP3-OH2-OT SOLV-683-TIP3-H2-HT - 1810 72 2481 2482 # SOLV-684-TIP3-OH2-OT SOLV-684-TIP3-H1-HT - 1811 72 2481 2483 # SOLV-684-TIP3-OH2-OT SOLV-684-TIP3-H2-HT - 1812 72 2484 2485 # SOLV-685-TIP3-OH2-OT SOLV-685-TIP3-H1-HT - 1813 72 2484 2486 # SOLV-685-TIP3-OH2-OT SOLV-685-TIP3-H2-HT - 1814 72 2487 2488 # SOLV-686-TIP3-OH2-OT SOLV-686-TIP3-H1-HT - 1815 72 2487 2489 # SOLV-686-TIP3-OH2-OT SOLV-686-TIP3-H2-HT - 1816 72 2490 2491 # SOLV-687-TIP3-OH2-OT SOLV-687-TIP3-H1-HT - 1817 72 2490 2492 # SOLV-687-TIP3-OH2-OT SOLV-687-TIP3-H2-HT - 1818 72 2493 2494 # SOLV-688-TIP3-OH2-OT SOLV-688-TIP3-H1-HT - 1819 72 2493 2495 # SOLV-688-TIP3-OH2-OT SOLV-688-TIP3-H2-HT - 1820 72 2496 2497 # SOLV-689-TIP3-OH2-OT SOLV-689-TIP3-H1-HT - 1821 72 2496 2498 # SOLV-689-TIP3-OH2-OT SOLV-689-TIP3-H2-HT - 1822 72 2499 2500 # SOLV-690-TIP3-OH2-OT SOLV-690-TIP3-H1-HT - 1823 72 2499 2501 # SOLV-690-TIP3-OH2-OT SOLV-690-TIP3-H2-HT - 1824 72 2502 2503 # SOLV-691-TIP3-OH2-OT SOLV-691-TIP3-H1-HT - 1825 72 2502 2504 # SOLV-691-TIP3-OH2-OT SOLV-691-TIP3-H2-HT - 1826 72 2505 2506 # SOLV-692-TIP3-OH2-OT SOLV-692-TIP3-H1-HT - 1827 72 2505 2507 # SOLV-692-TIP3-OH2-OT SOLV-692-TIP3-H2-HT - 1828 72 2508 2509 # SOLV-693-TIP3-OH2-OT SOLV-693-TIP3-H1-HT - 1829 72 2508 2510 # SOLV-693-TIP3-OH2-OT SOLV-693-TIP3-H2-HT - 1830 72 2511 2512 # SOLV-694-TIP3-OH2-OT SOLV-694-TIP3-H1-HT - 1831 72 2511 2513 # SOLV-694-TIP3-OH2-OT SOLV-694-TIP3-H2-HT - 1832 72 2514 2515 # SOLV-695-TIP3-OH2-OT SOLV-695-TIP3-H1-HT - 1833 72 2514 2516 # SOLV-695-TIP3-OH2-OT SOLV-695-TIP3-H2-HT - 1834 72 2517 2518 # SOLV-696-TIP3-OH2-OT SOLV-696-TIP3-H1-HT - 1835 72 2517 2519 # SOLV-696-TIP3-OH2-OT SOLV-696-TIP3-H2-HT - 1836 72 2520 2521 # SOLV-697-TIP3-OH2-OT SOLV-697-TIP3-H1-HT - 1837 72 2520 2522 # SOLV-697-TIP3-OH2-OT SOLV-697-TIP3-H2-HT - 1838 72 2523 2524 # SOLV-698-TIP3-OH2-OT SOLV-698-TIP3-H1-HT - 1839 72 2523 2525 # SOLV-698-TIP3-OH2-OT SOLV-698-TIP3-H2-HT - 1840 72 2526 2527 # SOLV-699-TIP3-OH2-OT SOLV-699-TIP3-H1-HT - 1841 72 2526 2528 # SOLV-699-TIP3-OH2-OT SOLV-699-TIP3-H2-HT - 1842 72 2529 2530 # SOLV-700-TIP3-OH2-OT SOLV-700-TIP3-H1-HT - 1843 72 2529 2531 # SOLV-700-TIP3-OH2-OT SOLV-700-TIP3-H2-HT - 1844 72 2532 2533 # SOLV-701-TIP3-OH2-OT SOLV-701-TIP3-H1-HT - 1845 72 2532 2534 # SOLV-701-TIP3-OH2-OT SOLV-701-TIP3-H2-HT - 1846 72 2535 2536 # SOLV-702-TIP3-OH2-OT SOLV-702-TIP3-H1-HT - 1847 72 2535 2537 # SOLV-702-TIP3-OH2-OT SOLV-702-TIP3-H2-HT - 1848 72 2538 2539 # SOLV-703-TIP3-OH2-OT SOLV-703-TIP3-H1-HT - 1849 72 2538 2540 # SOLV-703-TIP3-OH2-OT SOLV-703-TIP3-H2-HT - 1850 72 2541 2542 # SOLV-704-TIP3-OH2-OT SOLV-704-TIP3-H1-HT - 1851 72 2541 2543 # SOLV-704-TIP3-OH2-OT SOLV-704-TIP3-H2-HT - 1852 72 2544 2545 # SOLV-705-TIP3-OH2-OT SOLV-705-TIP3-H1-HT - 1853 72 2544 2546 # SOLV-705-TIP3-OH2-OT SOLV-705-TIP3-H2-HT - 1854 72 2547 2548 # SOLV-706-TIP3-OH2-OT SOLV-706-TIP3-H1-HT - 1855 72 2547 2549 # SOLV-706-TIP3-OH2-OT SOLV-706-TIP3-H2-HT - 1856 72 2550 2551 # SOLV-707-TIP3-OH2-OT SOLV-707-TIP3-H1-HT - 1857 72 2550 2552 # SOLV-707-TIP3-OH2-OT SOLV-707-TIP3-H2-HT - 1858 72 2553 2554 # SOLV-708-TIP3-OH2-OT SOLV-708-TIP3-H1-HT - 1859 72 2553 2555 # SOLV-708-TIP3-OH2-OT SOLV-708-TIP3-H2-HT - 1860 72 2556 2557 # SOLV-709-TIP3-OH2-OT SOLV-709-TIP3-H1-HT - 1861 72 2556 2558 # SOLV-709-TIP3-OH2-OT SOLV-709-TIP3-H2-HT - 1862 72 2559 2560 # SOLV-710-TIP3-OH2-OT SOLV-710-TIP3-H1-HT - 1863 72 2559 2561 # SOLV-710-TIP3-OH2-OT SOLV-710-TIP3-H2-HT - 1864 72 2562 2563 # SOLV-711-TIP3-OH2-OT SOLV-711-TIP3-H1-HT - 1865 72 2562 2564 # SOLV-711-TIP3-OH2-OT SOLV-711-TIP3-H2-HT - 1866 72 2565 2566 # SOLV-712-TIP3-OH2-OT SOLV-712-TIP3-H1-HT - 1867 72 2565 2567 # SOLV-712-TIP3-OH2-OT SOLV-712-TIP3-H2-HT - 1868 72 2568 2569 # SOLV-713-TIP3-OH2-OT SOLV-713-TIP3-H1-HT - 1869 72 2568 2570 # SOLV-713-TIP3-OH2-OT SOLV-713-TIP3-H2-HT - 1870 72 2571 2572 # SOLV-714-TIP3-OH2-OT SOLV-714-TIP3-H1-HT - 1871 72 2571 2573 # SOLV-714-TIP3-OH2-OT SOLV-714-TIP3-H2-HT - 1872 72 2574 2575 # SOLV-715-TIP3-OH2-OT SOLV-715-TIP3-H1-HT - 1873 72 2574 2576 # SOLV-715-TIP3-OH2-OT SOLV-715-TIP3-H2-HT - 1874 72 2577 2578 # SOLV-716-TIP3-OH2-OT SOLV-716-TIP3-H1-HT - 1875 72 2577 2579 # SOLV-716-TIP3-OH2-OT SOLV-716-TIP3-H2-HT - 1876 72 2580 2581 # SOLV-717-TIP3-OH2-OT SOLV-717-TIP3-H1-HT - 1877 72 2580 2582 # SOLV-717-TIP3-OH2-OT SOLV-717-TIP3-H2-HT - 1878 72 2583 2584 # SOLV-718-TIP3-OH2-OT SOLV-718-TIP3-H1-HT - 1879 72 2583 2585 # SOLV-718-TIP3-OH2-OT SOLV-718-TIP3-H2-HT - 1880 72 2586 2587 # SOLV-719-TIP3-OH2-OT SOLV-719-TIP3-H1-HT - 1881 72 2586 2588 # SOLV-719-TIP3-OH2-OT SOLV-719-TIP3-H2-HT - 1882 72 2589 2590 # SOLV-720-TIP3-OH2-OT SOLV-720-TIP3-H1-HT - 1883 72 2589 2591 # SOLV-720-TIP3-OH2-OT SOLV-720-TIP3-H2-HT - 1884 72 2592 2593 # SOLV-721-TIP3-OH2-OT SOLV-721-TIP3-H1-HT - 1885 72 2592 2594 # SOLV-721-TIP3-OH2-OT SOLV-721-TIP3-H2-HT - 1886 72 2595 2596 # SOLV-722-TIP3-OH2-OT SOLV-722-TIP3-H1-HT - 1887 72 2595 2597 # SOLV-722-TIP3-OH2-OT SOLV-722-TIP3-H2-HT - 1888 72 2598 2599 # SOLV-723-TIP3-OH2-OT SOLV-723-TIP3-H1-HT - 1889 72 2598 2600 # SOLV-723-TIP3-OH2-OT SOLV-723-TIP3-H2-HT - 1890 72 2601 2602 # SOLV-724-TIP3-OH2-OT SOLV-724-TIP3-H1-HT - 1891 72 2601 2603 # SOLV-724-TIP3-OH2-OT SOLV-724-TIP3-H2-HT - 1892 72 2604 2605 # SOLV-725-TIP3-OH2-OT SOLV-725-TIP3-H1-HT - 1893 72 2604 2606 # SOLV-725-TIP3-OH2-OT SOLV-725-TIP3-H2-HT - 1894 72 2607 2608 # SOLV-726-TIP3-OH2-OT SOLV-726-TIP3-H1-HT - 1895 72 2607 2609 # SOLV-726-TIP3-OH2-OT SOLV-726-TIP3-H2-HT - 1896 72 2610 2611 # SOLV-727-TIP3-OH2-OT SOLV-727-TIP3-H1-HT - 1897 72 2610 2612 # SOLV-727-TIP3-OH2-OT SOLV-727-TIP3-H2-HT - 1898 72 2613 2614 # SOLV-728-TIP3-OH2-OT SOLV-728-TIP3-H1-HT - 1899 72 2613 2615 # SOLV-728-TIP3-OH2-OT SOLV-728-TIP3-H2-HT - 1900 72 2616 2617 # SOLV-729-TIP3-OH2-OT SOLV-729-TIP3-H1-HT - 1901 72 2616 2618 # SOLV-729-TIP3-OH2-OT SOLV-729-TIP3-H2-HT - 1902 72 2619 2620 # SOLV-730-TIP3-OH2-OT SOLV-730-TIP3-H1-HT - 1903 72 2619 2621 # SOLV-730-TIP3-OH2-OT SOLV-730-TIP3-H2-HT - 1904 72 2622 2623 # SOLV-731-TIP3-OH2-OT SOLV-731-TIP3-H1-HT - 1905 72 2622 2624 # SOLV-731-TIP3-OH2-OT SOLV-731-TIP3-H2-HT - 1906 72 2625 2626 # SOLV-732-TIP3-OH2-OT SOLV-732-TIP3-H1-HT - 1907 72 2625 2627 # SOLV-732-TIP3-OH2-OT SOLV-732-TIP3-H2-HT - 1908 72 2628 2629 # SOLV-733-TIP3-OH2-OT SOLV-733-TIP3-H1-HT - 1909 72 2628 2630 # SOLV-733-TIP3-OH2-OT SOLV-733-TIP3-H2-HT - 1910 72 2631 2632 # SOLV-734-TIP3-OH2-OT SOLV-734-TIP3-H1-HT - 1911 72 2631 2633 # SOLV-734-TIP3-OH2-OT SOLV-734-TIP3-H2-HT - 1912 72 2634 2635 # SOLV-735-TIP3-OH2-OT SOLV-735-TIP3-H1-HT - 1913 72 2634 2636 # SOLV-735-TIP3-OH2-OT SOLV-735-TIP3-H2-HT - 1914 72 2637 2638 # SOLV-736-TIP3-OH2-OT SOLV-736-TIP3-H1-HT - 1915 72 2637 2639 # SOLV-736-TIP3-OH2-OT SOLV-736-TIP3-H2-HT - 1916 72 2640 2641 # SOLV-737-TIP3-OH2-OT SOLV-737-TIP3-H1-HT - 1917 72 2640 2642 # SOLV-737-TIP3-OH2-OT SOLV-737-TIP3-H2-HT - 1918 72 2643 2644 # SOLV-738-TIP3-OH2-OT SOLV-738-TIP3-H1-HT - 1919 72 2643 2645 # SOLV-738-TIP3-OH2-OT SOLV-738-TIP3-H2-HT - 1920 72 2646 2647 # SOLV-739-TIP3-OH2-OT SOLV-739-TIP3-H1-HT - 1921 72 2646 2648 # SOLV-739-TIP3-OH2-OT SOLV-739-TIP3-H2-HT - 1922 72 2649 2650 # SOLV-740-TIP3-OH2-OT SOLV-740-TIP3-H1-HT - 1923 72 2649 2651 # SOLV-740-TIP3-OH2-OT SOLV-740-TIP3-H2-HT - 1924 72 2652 2653 # SOLV-741-TIP3-OH2-OT SOLV-741-TIP3-H1-HT - 1925 72 2652 2654 # SOLV-741-TIP3-OH2-OT SOLV-741-TIP3-H2-HT - 1926 72 2655 2656 # SOLV-742-TIP3-OH2-OT SOLV-742-TIP3-H1-HT - 1927 72 2655 2657 # SOLV-742-TIP3-OH2-OT SOLV-742-TIP3-H2-HT - 1928 72 2658 2659 # SOLV-743-TIP3-OH2-OT SOLV-743-TIP3-H1-HT - 1929 72 2658 2660 # SOLV-743-TIP3-OH2-OT SOLV-743-TIP3-H2-HT - 1930 72 2661 2662 # SOLV-744-TIP3-OH2-OT SOLV-744-TIP3-H1-HT - 1931 72 2661 2663 # SOLV-744-TIP3-OH2-OT SOLV-744-TIP3-H2-HT - 1932 72 2664 2665 # SOLV-745-TIP3-OH2-OT SOLV-745-TIP3-H1-HT - 1933 72 2664 2666 # SOLV-745-TIP3-OH2-OT SOLV-745-TIP3-H2-HT - 1934 72 2667 2668 # SOLV-746-TIP3-OH2-OT SOLV-746-TIP3-H1-HT - 1935 72 2667 2669 # SOLV-746-TIP3-OH2-OT SOLV-746-TIP3-H2-HT - 1936 72 2670 2671 # SOLV-747-TIP3-OH2-OT SOLV-747-TIP3-H1-HT - 1937 72 2670 2672 # SOLV-747-TIP3-OH2-OT SOLV-747-TIP3-H2-HT - 1938 72 2673 2674 # SOLV-748-TIP3-OH2-OT SOLV-748-TIP3-H1-HT - 1939 72 2673 2675 # SOLV-748-TIP3-OH2-OT SOLV-748-TIP3-H2-HT - 1940 72 2676 2677 # SOLV-749-TIP3-OH2-OT SOLV-749-TIP3-H1-HT - 1941 72 2676 2678 # SOLV-749-TIP3-OH2-OT SOLV-749-TIP3-H2-HT - 1942 72 2679 2680 # SOLV-750-TIP3-OH2-OT SOLV-750-TIP3-H1-HT - 1943 72 2679 2681 # SOLV-750-TIP3-OH2-OT SOLV-750-TIP3-H2-HT - 1944 72 2682 2683 # SOLV-751-TIP3-OH2-OT SOLV-751-TIP3-H1-HT - 1945 72 2682 2684 # SOLV-751-TIP3-OH2-OT SOLV-751-TIP3-H2-HT - 1946 72 2685 2686 # SOLV-752-TIP3-OH2-OT SOLV-752-TIP3-H1-HT - 1947 72 2685 2687 # SOLV-752-TIP3-OH2-OT SOLV-752-TIP3-H2-HT - 1948 72 2688 2689 # SOLV-753-TIP3-OH2-OT SOLV-753-TIP3-H1-HT - 1949 72 2688 2690 # SOLV-753-TIP3-OH2-OT SOLV-753-TIP3-H2-HT - 1950 72 2691 2692 # SOLV-754-TIP3-OH2-OT SOLV-754-TIP3-H1-HT - 1951 72 2691 2693 # SOLV-754-TIP3-OH2-OT SOLV-754-TIP3-H2-HT - 1952 72 2694 2695 # SOLV-755-TIP3-OH2-OT SOLV-755-TIP3-H1-HT - 1953 72 2694 2696 # SOLV-755-TIP3-OH2-OT SOLV-755-TIP3-H2-HT - 1954 72 2697 2698 # SOLV-756-TIP3-OH2-OT SOLV-756-TIP3-H1-HT - 1955 72 2697 2699 # SOLV-756-TIP3-OH2-OT SOLV-756-TIP3-H2-HT - 1956 72 2700 2701 # SOLV-757-TIP3-OH2-OT SOLV-757-TIP3-H1-HT - 1957 72 2700 2702 # SOLV-757-TIP3-OH2-OT SOLV-757-TIP3-H2-HT - 1958 72 2703 2704 # SOLV-758-TIP3-OH2-OT SOLV-758-TIP3-H1-HT - 1959 72 2703 2705 # SOLV-758-TIP3-OH2-OT SOLV-758-TIP3-H2-HT - 1960 72 2706 2707 # SOLV-759-TIP3-OH2-OT SOLV-759-TIP3-H1-HT - 1961 72 2706 2708 # SOLV-759-TIP3-OH2-OT SOLV-759-TIP3-H2-HT - 1962 72 2709 2710 # SOLV-760-TIP3-OH2-OT SOLV-760-TIP3-H1-HT - 1963 72 2709 2711 # SOLV-760-TIP3-OH2-OT SOLV-760-TIP3-H2-HT - 1964 72 2712 2713 # SOLV-761-TIP3-OH2-OT SOLV-761-TIP3-H1-HT - 1965 72 2712 2714 # SOLV-761-TIP3-OH2-OT SOLV-761-TIP3-H2-HT - 1966 72 2715 2716 # SOLV-762-TIP3-OH2-OT SOLV-762-TIP3-H1-HT - 1967 72 2715 2717 # SOLV-762-TIP3-OH2-OT SOLV-762-TIP3-H2-HT - 1968 72 2718 2719 # SOLV-763-TIP3-OH2-OT SOLV-763-TIP3-H1-HT - 1969 72 2718 2720 # SOLV-763-TIP3-OH2-OT SOLV-763-TIP3-H2-HT - 1970 72 2721 2722 # SOLV-764-TIP3-OH2-OT SOLV-764-TIP3-H1-HT - 1971 72 2721 2723 # SOLV-764-TIP3-OH2-OT SOLV-764-TIP3-H2-HT - 1972 72 2724 2725 # SOLV-765-TIP3-OH2-OT SOLV-765-TIP3-H1-HT - 1973 72 2724 2726 # SOLV-765-TIP3-OH2-OT SOLV-765-TIP3-H2-HT - 1974 72 2727 2728 # SOLV-766-TIP3-OH2-OT SOLV-766-TIP3-H1-HT - 1975 72 2727 2729 # SOLV-766-TIP3-OH2-OT SOLV-766-TIP3-H2-HT - 1976 72 2730 2731 # SOLV-767-TIP3-OH2-OT SOLV-767-TIP3-H1-HT - 1977 72 2730 2732 # SOLV-767-TIP3-OH2-OT SOLV-767-TIP3-H2-HT - 1978 72 2733 2734 # SOLV-768-TIP3-OH2-OT SOLV-768-TIP3-H1-HT - 1979 72 2733 2735 # SOLV-768-TIP3-OH2-OT SOLV-768-TIP3-H2-HT - 1980 72 2736 2737 # SOLV-769-TIP3-OH2-OT SOLV-769-TIP3-H1-HT - 1981 72 2736 2738 # SOLV-769-TIP3-OH2-OT SOLV-769-TIP3-H2-HT - 1982 72 2739 2740 # SOLV-770-TIP3-OH2-OT SOLV-770-TIP3-H1-HT - 1983 72 2739 2741 # SOLV-770-TIP3-OH2-OT SOLV-770-TIP3-H2-HT - 1984 72 2742 2743 # SOLV-771-TIP3-OH2-OT SOLV-771-TIP3-H1-HT - 1985 72 2742 2744 # SOLV-771-TIP3-OH2-OT SOLV-771-TIP3-H2-HT - 1986 72 2745 2746 # SOLV-772-TIP3-OH2-OT SOLV-772-TIP3-H1-HT - 1987 72 2745 2747 # SOLV-772-TIP3-OH2-OT SOLV-772-TIP3-H2-HT - 1988 72 2748 2749 # SOLV-773-TIP3-OH2-OT SOLV-773-TIP3-H1-HT - 1989 72 2748 2750 # SOLV-773-TIP3-OH2-OT SOLV-773-TIP3-H2-HT - 1990 72 2751 2752 # SOLV-774-TIP3-OH2-OT SOLV-774-TIP3-H1-HT - 1991 72 2751 2753 # SOLV-774-TIP3-OH2-OT SOLV-774-TIP3-H2-HT - 1992 72 2754 2755 # SOLV-775-TIP3-OH2-OT SOLV-775-TIP3-H1-HT - 1993 72 2754 2756 # SOLV-775-TIP3-OH2-OT SOLV-775-TIP3-H2-HT - 1994 72 2757 2758 # SOLV-776-TIP3-OH2-OT SOLV-776-TIP3-H1-HT - 1995 72 2757 2759 # SOLV-776-TIP3-OH2-OT SOLV-776-TIP3-H2-HT - 1996 72 2760 2761 # SOLV-777-TIP3-OH2-OT SOLV-777-TIP3-H1-HT - 1997 72 2760 2762 # SOLV-777-TIP3-OH2-OT SOLV-777-TIP3-H2-HT - 1998 72 2763 2764 # SOLV-778-TIP3-OH2-OT SOLV-778-TIP3-H1-HT - 1999 72 2763 2765 # SOLV-778-TIP3-OH2-OT SOLV-778-TIP3-H2-HT - 2000 72 2766 2767 # SOLV-779-TIP3-OH2-OT SOLV-779-TIP3-H1-HT - 2001 72 2766 2768 # SOLV-779-TIP3-OH2-OT SOLV-779-TIP3-H2-HT - 2002 72 2769 2770 # SOLV-780-TIP3-OH2-OT SOLV-780-TIP3-H1-HT - 2003 72 2769 2771 # SOLV-780-TIP3-OH2-OT SOLV-780-TIP3-H2-HT - 2004 72 2772 2773 # SOLV-781-TIP3-OH2-OT SOLV-781-TIP3-H1-HT - 2005 72 2772 2774 # SOLV-781-TIP3-OH2-OT SOLV-781-TIP3-H2-HT - 2006 72 2775 2776 # SOLV-782-TIP3-OH2-OT SOLV-782-TIP3-H1-HT - 2007 72 2775 2777 # SOLV-782-TIP3-OH2-OT SOLV-782-TIP3-H2-HT - 2008 72 2778 2779 # SOLV-783-TIP3-OH2-OT SOLV-783-TIP3-H1-HT - 2009 72 2778 2780 # SOLV-783-TIP3-OH2-OT SOLV-783-TIP3-H2-HT - 2010 72 2781 2782 # SOLV-784-TIP3-OH2-OT SOLV-784-TIP3-H1-HT - 2011 72 2781 2783 # SOLV-784-TIP3-OH2-OT SOLV-784-TIP3-H2-HT - 2012 72 2784 2785 # SOLV-785-TIP3-OH2-OT SOLV-785-TIP3-H1-HT - 2013 72 2784 2786 # SOLV-785-TIP3-OH2-OT SOLV-785-TIP3-H2-HT - 2014 72 2787 2788 # SOLV-786-TIP3-OH2-OT SOLV-786-TIP3-H1-HT - 2015 72 2787 2789 # SOLV-786-TIP3-OH2-OT SOLV-786-TIP3-H2-HT - 2016 72 2790 2791 # SOLV-787-TIP3-OH2-OT SOLV-787-TIP3-H1-HT - 2017 72 2790 2792 # SOLV-787-TIP3-OH2-OT SOLV-787-TIP3-H2-HT - 2018 72 2793 2794 # SOLV-788-TIP3-OH2-OT SOLV-788-TIP3-H1-HT - 2019 72 2793 2795 # SOLV-788-TIP3-OH2-OT SOLV-788-TIP3-H2-HT - 2020 72 2796 2797 # SOLV-789-TIP3-OH2-OT SOLV-789-TIP3-H1-HT - 2021 72 2796 2798 # SOLV-789-TIP3-OH2-OT SOLV-789-TIP3-H2-HT - 2022 72 2799 2800 # SOLV-790-TIP3-OH2-OT SOLV-790-TIP3-H1-HT - 2023 72 2799 2801 # SOLV-790-TIP3-OH2-OT SOLV-790-TIP3-H2-HT - 2024 72 2802 2803 # SOLV-791-TIP3-OH2-OT SOLV-791-TIP3-H1-HT - 2025 72 2802 2804 # SOLV-791-TIP3-OH2-OT SOLV-791-TIP3-H2-HT - 2026 72 2805 2806 # SOLV-792-TIP3-OH2-OT SOLV-792-TIP3-H1-HT - 2027 72 2805 2807 # SOLV-792-TIP3-OH2-OT SOLV-792-TIP3-H2-HT - 2028 72 2808 2809 # SOLV-793-TIP3-OH2-OT SOLV-793-TIP3-H1-HT - 2029 72 2808 2810 # SOLV-793-TIP3-OH2-OT SOLV-793-TIP3-H2-HT - 2030 72 2811 2812 # SOLV-794-TIP3-OH2-OT SOLV-794-TIP3-H1-HT - 2031 72 2811 2813 # SOLV-794-TIP3-OH2-OT SOLV-794-TIP3-H2-HT - 2032 72 2814 2815 # SOLV-795-TIP3-OH2-OT SOLV-795-TIP3-H1-HT - 2033 72 2814 2816 # SOLV-795-TIP3-OH2-OT SOLV-795-TIP3-H2-HT - 2034 72 2817 2818 # SOLV-796-TIP3-OH2-OT SOLV-796-TIP3-H1-HT - 2035 72 2817 2819 # SOLV-796-TIP3-OH2-OT SOLV-796-TIP3-H2-HT - 2036 72 2820 2821 # SOLV-797-TIP3-OH2-OT SOLV-797-TIP3-H1-HT - 2037 72 2820 2822 # SOLV-797-TIP3-OH2-OT SOLV-797-TIP3-H2-HT - 2038 72 2823 2824 # SOLV-798-TIP3-OH2-OT SOLV-798-TIP3-H1-HT - 2039 72 2823 2825 # SOLV-798-TIP3-OH2-OT SOLV-798-TIP3-H2-HT - 2040 72 2826 2827 # SOLV-799-TIP3-OH2-OT SOLV-799-TIP3-H1-HT - 2041 72 2826 2828 # SOLV-799-TIP3-OH2-OT SOLV-799-TIP3-H2-HT - 2042 72 2829 2830 # SOLV-800-TIP3-OH2-OT SOLV-800-TIP3-H1-HT - 2043 72 2829 2831 # SOLV-800-TIP3-OH2-OT SOLV-800-TIP3-H2-HT - 2044 72 2832 2833 # SOLV-801-TIP3-OH2-OT SOLV-801-TIP3-H1-HT - 2045 72 2832 2834 # SOLV-801-TIP3-OH2-OT SOLV-801-TIP3-H2-HT - 2046 72 2835 2836 # SOLV-802-TIP3-OH2-OT SOLV-802-TIP3-H1-HT - 2047 72 2835 2837 # SOLV-802-TIP3-OH2-OT SOLV-802-TIP3-H2-HT - 2048 72 2838 2839 # SOLV-803-TIP3-OH2-OT SOLV-803-TIP3-H1-HT - 2049 72 2838 2840 # SOLV-803-TIP3-OH2-OT SOLV-803-TIP3-H2-HT - 2050 72 2841 2842 # SOLV-804-TIP3-OH2-OT SOLV-804-TIP3-H1-HT - 2051 72 2841 2843 # SOLV-804-TIP3-OH2-OT SOLV-804-TIP3-H2-HT - 2052 72 2844 2845 # SOLV-805-TIP3-OH2-OT SOLV-805-TIP3-H1-HT - 2053 72 2844 2846 # SOLV-805-TIP3-OH2-OT SOLV-805-TIP3-H2-HT - 2054 72 2847 2848 # SOLV-806-TIP3-OH2-OT SOLV-806-TIP3-H1-HT - 2055 72 2847 2849 # SOLV-806-TIP3-OH2-OT SOLV-806-TIP3-H2-HT - 2056 72 2850 2851 # SOLV-807-TIP3-OH2-OT SOLV-807-TIP3-H1-HT - 2057 72 2850 2852 # SOLV-807-TIP3-OH2-OT SOLV-807-TIP3-H2-HT - 2058 72 2853 2854 # SOLV-808-TIP3-OH2-OT SOLV-808-TIP3-H1-HT - 2059 72 2853 2855 # SOLV-808-TIP3-OH2-OT SOLV-808-TIP3-H2-HT - 2060 72 2856 2857 # SOLV-809-TIP3-OH2-OT SOLV-809-TIP3-H1-HT - 2061 72 2856 2858 # SOLV-809-TIP3-OH2-OT SOLV-809-TIP3-H2-HT - 2062 72 2859 2860 # SOLV-810-TIP3-OH2-OT SOLV-810-TIP3-H1-HT - 2063 72 2859 2861 # SOLV-810-TIP3-OH2-OT SOLV-810-TIP3-H2-HT - 2064 72 2862 2863 # SOLV-811-TIP3-OH2-OT SOLV-811-TIP3-H1-HT - 2065 72 2862 2864 # SOLV-811-TIP3-OH2-OT SOLV-811-TIP3-H2-HT - 2066 72 2865 2866 # SOLV-812-TIP3-OH2-OT SOLV-812-TIP3-H1-HT - 2067 72 2865 2867 # SOLV-812-TIP3-OH2-OT SOLV-812-TIP3-H2-HT - 2068 72 2868 2869 # SOLV-813-TIP3-OH2-OT SOLV-813-TIP3-H1-HT - 2069 72 2868 2870 # SOLV-813-TIP3-OH2-OT SOLV-813-TIP3-H2-HT - 2070 72 2871 2872 # SOLV-814-TIP3-OH2-OT SOLV-814-TIP3-H1-HT - 2071 72 2871 2873 # SOLV-814-TIP3-OH2-OT SOLV-814-TIP3-H2-HT - 2072 72 2874 2875 # SOLV-815-TIP3-OH2-OT SOLV-815-TIP3-H1-HT - 2073 72 2874 2876 # SOLV-815-TIP3-OH2-OT SOLV-815-TIP3-H2-HT - 2074 72 2877 2878 # SOLV-816-TIP3-OH2-OT SOLV-816-TIP3-H1-HT - 2075 72 2877 2879 # SOLV-816-TIP3-OH2-OT SOLV-816-TIP3-H2-HT - 2076 72 2880 2881 # SOLV-817-TIP3-OH2-OT SOLV-817-TIP3-H1-HT - 2077 72 2880 2882 # SOLV-817-TIP3-OH2-OT SOLV-817-TIP3-H2-HT - 2078 72 2883 2884 # SOLV-818-TIP3-OH2-OT SOLV-818-TIP3-H1-HT - 2079 72 2883 2885 # SOLV-818-TIP3-OH2-OT SOLV-818-TIP3-H2-HT - 2080 72 2886 2887 # SOLV-819-TIP3-OH2-OT SOLV-819-TIP3-H1-HT - 2081 72 2886 2888 # SOLV-819-TIP3-OH2-OT SOLV-819-TIP3-H2-HT - 2082 72 2889 2890 # SOLV-820-TIP3-OH2-OT SOLV-820-TIP3-H1-HT - 2083 72 2889 2891 # SOLV-820-TIP3-OH2-OT SOLV-820-TIP3-H2-HT - 2084 72 2892 2893 # SOLV-821-TIP3-OH2-OT SOLV-821-TIP3-H1-HT - 2085 72 2892 2894 # SOLV-821-TIP3-OH2-OT SOLV-821-TIP3-H2-HT - 2086 72 2895 2896 # SOLV-822-TIP3-OH2-OT SOLV-822-TIP3-H1-HT - 2087 72 2895 2897 # SOLV-822-TIP3-OH2-OT SOLV-822-TIP3-H2-HT - 2088 72 2898 2899 # SOLV-823-TIP3-OH2-OT SOLV-823-TIP3-H1-HT - 2089 72 2898 2900 # SOLV-823-TIP3-OH2-OT SOLV-823-TIP3-H2-HT - 2090 72 2901 2902 # SOLV-824-TIP3-OH2-OT SOLV-824-TIP3-H1-HT - 2091 72 2901 2903 # SOLV-824-TIP3-OH2-OT SOLV-824-TIP3-H2-HT - 2092 72 2904 2905 # SOLV-825-TIP3-OH2-OT SOLV-825-TIP3-H1-HT - 2093 72 2904 2906 # SOLV-825-TIP3-OH2-OT SOLV-825-TIP3-H2-HT - 2094 72 2907 2908 # SOLV-826-TIP3-OH2-OT SOLV-826-TIP3-H1-HT - 2095 72 2907 2909 # SOLV-826-TIP3-OH2-OT SOLV-826-TIP3-H2-HT - 2096 72 2910 2911 # SOLV-827-TIP3-OH2-OT SOLV-827-TIP3-H1-HT - 2097 72 2910 2912 # SOLV-827-TIP3-OH2-OT SOLV-827-TIP3-H2-HT - 2098 72 2913 2914 # SOLV-828-TIP3-OH2-OT SOLV-828-TIP3-H1-HT - 2099 72 2913 2915 # SOLV-828-TIP3-OH2-OT SOLV-828-TIP3-H2-HT - 2100 72 2916 2917 # SOLV-829-TIP3-OH2-OT SOLV-829-TIP3-H1-HT - 2101 72 2916 2918 # SOLV-829-TIP3-OH2-OT SOLV-829-TIP3-H2-HT - 2102 72 2919 2920 # SOLV-830-TIP3-OH2-OT SOLV-830-TIP3-H1-HT - 2103 72 2919 2921 # SOLV-830-TIP3-OH2-OT SOLV-830-TIP3-H2-HT - 2104 72 2922 2923 # SOLV-831-TIP3-OH2-OT SOLV-831-TIP3-H1-HT - 2105 72 2922 2924 # SOLV-831-TIP3-OH2-OT SOLV-831-TIP3-H2-HT - 2106 72 2925 2926 # SOLV-832-TIP3-OH2-OT SOLV-832-TIP3-H1-HT - 2107 72 2925 2927 # SOLV-832-TIP3-OH2-OT SOLV-832-TIP3-H2-HT - 2108 72 2928 2929 # SOLV-833-TIP3-OH2-OT SOLV-833-TIP3-H1-HT - 2109 72 2928 2930 # SOLV-833-TIP3-OH2-OT SOLV-833-TIP3-H2-HT - 2110 72 2931 2932 # SOLV-834-TIP3-OH2-OT SOLV-834-TIP3-H1-HT - 2111 72 2931 2933 # SOLV-834-TIP3-OH2-OT SOLV-834-TIP3-H2-HT - 2112 72 2934 2935 # SOLV-835-TIP3-OH2-OT SOLV-835-TIP3-H1-HT - 2113 72 2934 2936 # SOLV-835-TIP3-OH2-OT SOLV-835-TIP3-H2-HT - 2114 72 2937 2938 # SOLV-836-TIP3-OH2-OT SOLV-836-TIP3-H1-HT - 2115 72 2937 2939 # SOLV-836-TIP3-OH2-OT SOLV-836-TIP3-H2-HT - 2116 72 2940 2941 # SOLV-837-TIP3-OH2-OT SOLV-837-TIP3-H1-HT - 2117 72 2940 2942 # SOLV-837-TIP3-OH2-OT SOLV-837-TIP3-H2-HT - 2118 72 2943 2944 # SOLV-838-TIP3-OH2-OT SOLV-838-TIP3-H1-HT - 2119 72 2943 2945 # SOLV-838-TIP3-OH2-OT SOLV-838-TIP3-H2-HT - 2120 72 2946 2947 # SOLV-839-TIP3-OH2-OT SOLV-839-TIP3-H1-HT - 2121 72 2946 2948 # SOLV-839-TIP3-OH2-OT SOLV-839-TIP3-H2-HT - 2122 72 2949 2950 # SOLV-840-TIP3-OH2-OT SOLV-840-TIP3-H1-HT - 2123 72 2949 2951 # SOLV-840-TIP3-OH2-OT SOLV-840-TIP3-H2-HT - 2124 72 2952 2953 # SOLV-841-TIP3-OH2-OT SOLV-841-TIP3-H1-HT - 2125 72 2952 2954 # SOLV-841-TIP3-OH2-OT SOLV-841-TIP3-H2-HT - 2126 72 2955 2956 # SOLV-842-TIP3-OH2-OT SOLV-842-TIP3-H1-HT - 2127 72 2955 2957 # SOLV-842-TIP3-OH2-OT SOLV-842-TIP3-H2-HT - 2128 72 2958 2959 # SOLV-843-TIP3-OH2-OT SOLV-843-TIP3-H1-HT - 2129 72 2958 2960 # SOLV-843-TIP3-OH2-OT SOLV-843-TIP3-H2-HT - 2130 72 2961 2962 # SOLV-844-TIP3-OH2-OT SOLV-844-TIP3-H1-HT - 2131 72 2961 2963 # SOLV-844-TIP3-OH2-OT SOLV-844-TIP3-H2-HT - 2132 72 2964 2965 # SOLV-845-TIP3-OH2-OT SOLV-845-TIP3-H1-HT - 2133 72 2964 2966 # SOLV-845-TIP3-OH2-OT SOLV-845-TIP3-H2-HT - 2134 72 2967 2968 # SOLV-846-TIP3-OH2-OT SOLV-846-TIP3-H1-HT - 2135 72 2967 2969 # SOLV-846-TIP3-OH2-OT SOLV-846-TIP3-H2-HT - 2136 72 2970 2971 # SOLV-847-TIP3-OH2-OT SOLV-847-TIP3-H1-HT - 2137 72 2970 2972 # SOLV-847-TIP3-OH2-OT SOLV-847-TIP3-H2-HT - 2138 72 2973 2974 # SOLV-848-TIP3-OH2-OT SOLV-848-TIP3-H1-HT - 2139 72 2973 2975 # SOLV-848-TIP3-OH2-OT SOLV-848-TIP3-H2-HT - 2140 72 2976 2977 # SOLV-849-TIP3-OH2-OT SOLV-849-TIP3-H1-HT - 2141 72 2976 2978 # SOLV-849-TIP3-OH2-OT SOLV-849-TIP3-H2-HT - 2142 72 2979 2980 # SOLV-850-TIP3-OH2-OT SOLV-850-TIP3-H1-HT - 2143 72 2979 2981 # SOLV-850-TIP3-OH2-OT SOLV-850-TIP3-H2-HT - 2144 72 2982 2983 # SOLV-851-TIP3-OH2-OT SOLV-851-TIP3-H1-HT - 2145 72 2982 2984 # SOLV-851-TIP3-OH2-OT SOLV-851-TIP3-H2-HT - 2146 72 2985 2986 # SOLV-852-TIP3-OH2-OT SOLV-852-TIP3-H1-HT - 2147 72 2985 2987 # SOLV-852-TIP3-OH2-OT SOLV-852-TIP3-H2-HT - 2148 72 2988 2989 # SOLV-853-TIP3-OH2-OT SOLV-853-TIP3-H1-HT - 2149 72 2988 2990 # SOLV-853-TIP3-OH2-OT SOLV-853-TIP3-H2-HT - 2150 72 2991 2992 # SOLV-854-TIP3-OH2-OT SOLV-854-TIP3-H1-HT - 2151 72 2991 2993 # SOLV-854-TIP3-OH2-OT SOLV-854-TIP3-H2-HT - 2152 72 2994 2995 # SOLV-855-TIP3-OH2-OT SOLV-855-TIP3-H1-HT - 2153 72 2994 2996 # SOLV-855-TIP3-OH2-OT SOLV-855-TIP3-H2-HT - 2154 72 2997 2998 # SOLV-856-TIP3-OH2-OT SOLV-856-TIP3-H1-HT - 2155 72 2997 2999 # SOLV-856-TIP3-OH2-OT SOLV-856-TIP3-H2-HT - 2156 72 3000 3001 # SOLV-857-TIP3-OH2-OT SOLV-857-TIP3-H1-HT - 2157 72 3000 3002 # SOLV-857-TIP3-OH2-OT SOLV-857-TIP3-H2-HT - 2158 72 3003 3004 # SOLV-858-TIP3-OH2-OT SOLV-858-TIP3-H1-HT - 2159 72 3003 3005 # SOLV-858-TIP3-OH2-OT SOLV-858-TIP3-H2-HT - 2160 72 3006 3007 # SOLV-859-TIP3-OH2-OT SOLV-859-TIP3-H1-HT - 2161 72 3006 3008 # SOLV-859-TIP3-OH2-OT SOLV-859-TIP3-H2-HT - 2162 72 3009 3010 # SOLV-860-TIP3-OH2-OT SOLV-860-TIP3-H1-HT - 2163 72 3009 3011 # SOLV-860-TIP3-OH2-OT SOLV-860-TIP3-H2-HT - 2164 72 3012 3013 # SOLV-861-TIP3-OH2-OT SOLV-861-TIP3-H1-HT - 2165 72 3012 3014 # SOLV-861-TIP3-OH2-OT SOLV-861-TIP3-H2-HT - 2166 72 3015 3016 # SOLV-862-TIP3-OH2-OT SOLV-862-TIP3-H1-HT - 2167 72 3015 3017 # SOLV-862-TIP3-OH2-OT SOLV-862-TIP3-H2-HT - 2168 72 3018 3019 # SOLV-863-TIP3-OH2-OT SOLV-863-TIP3-H1-HT - 2169 72 3018 3020 # SOLV-863-TIP3-OH2-OT SOLV-863-TIP3-H2-HT - 2170 72 3021 3022 # SOLV-864-TIP3-OH2-OT SOLV-864-TIP3-H1-HT - 2171 72 3021 3023 # SOLV-864-TIP3-OH2-OT SOLV-864-TIP3-H2-HT - 2172 72 3024 3025 # SOLV-865-TIP3-OH2-OT SOLV-865-TIP3-H1-HT - 2173 72 3024 3026 # SOLV-865-TIP3-OH2-OT SOLV-865-TIP3-H2-HT - 2174 72 3027 3028 # SOLV-866-TIP3-OH2-OT SOLV-866-TIP3-H1-HT - 2175 72 3027 3029 # SOLV-866-TIP3-OH2-OT SOLV-866-TIP3-H2-HT - 2176 72 3030 3031 # SOLV-867-TIP3-OH2-OT SOLV-867-TIP3-H1-HT - 2177 72 3030 3032 # SOLV-867-TIP3-OH2-OT SOLV-867-TIP3-H2-HT - 2178 72 3033 3034 # SOLV-868-TIP3-OH2-OT SOLV-868-TIP3-H1-HT - 2179 72 3033 3035 # SOLV-868-TIP3-OH2-OT SOLV-868-TIP3-H2-HT - 2180 72 3036 3037 # SOLV-869-TIP3-OH2-OT SOLV-869-TIP3-H1-HT - 2181 72 3036 3038 # SOLV-869-TIP3-OH2-OT SOLV-869-TIP3-H2-HT - 2182 72 3039 3040 # SOLV-870-TIP3-OH2-OT SOLV-870-TIP3-H1-HT - 2183 72 3039 3041 # SOLV-870-TIP3-OH2-OT SOLV-870-TIP3-H2-HT - 2184 72 3042 3043 # SOLV-871-TIP3-OH2-OT SOLV-871-TIP3-H1-HT - 2185 72 3042 3044 # SOLV-871-TIP3-OH2-OT SOLV-871-TIP3-H2-HT - 2186 72 3045 3046 # SOLV-872-TIP3-OH2-OT SOLV-872-TIP3-H1-HT - 2187 72 3045 3047 # SOLV-872-TIP3-OH2-OT SOLV-872-TIP3-H2-HT - 2188 72 3048 3049 # SOLV-873-TIP3-OH2-OT SOLV-873-TIP3-H1-HT - 2189 72 3048 3050 # SOLV-873-TIP3-OH2-OT SOLV-873-TIP3-H2-HT - 2190 72 3051 3052 # SOLV-874-TIP3-OH2-OT SOLV-874-TIP3-H1-HT - 2191 72 3051 3053 # SOLV-874-TIP3-OH2-OT SOLV-874-TIP3-H2-HT - 2192 72 3054 3055 # SOLV-875-TIP3-OH2-OT SOLV-875-TIP3-H1-HT - 2193 72 3054 3056 # SOLV-875-TIP3-OH2-OT SOLV-875-TIP3-H2-HT - 2194 72 3057 3058 # SOLV-876-TIP3-OH2-OT SOLV-876-TIP3-H1-HT - 2195 72 3057 3059 # SOLV-876-TIP3-OH2-OT SOLV-876-TIP3-H2-HT - 2196 72 3060 3061 # SOLV-877-TIP3-OH2-OT SOLV-877-TIP3-H1-HT - 2197 72 3060 3062 # SOLV-877-TIP3-OH2-OT SOLV-877-TIP3-H2-HT - 2198 72 3063 3064 # SOLV-878-TIP3-OH2-OT SOLV-878-TIP3-H1-HT - 2199 72 3063 3065 # SOLV-878-TIP3-OH2-OT SOLV-878-TIP3-H2-HT - 2200 72 3066 3067 # SOLV-879-TIP3-OH2-OT SOLV-879-TIP3-H1-HT - 2201 72 3066 3068 # SOLV-879-TIP3-OH2-OT SOLV-879-TIP3-H2-HT - 2202 72 3069 3070 # SOLV-880-TIP3-OH2-OT SOLV-880-TIP3-H1-HT - 2203 72 3069 3071 # SOLV-880-TIP3-OH2-OT SOLV-880-TIP3-H2-HT - 2204 72 3072 3073 # SOLV-881-TIP3-OH2-OT SOLV-881-TIP3-H1-HT - 2205 72 3072 3074 # SOLV-881-TIP3-OH2-OT SOLV-881-TIP3-H2-HT - 2206 72 3075 3076 # SOLV-882-TIP3-OH2-OT SOLV-882-TIP3-H1-HT - 2207 72 3075 3077 # SOLV-882-TIP3-OH2-OT SOLV-882-TIP3-H2-HT - 2208 72 3078 3079 # SOLV-883-TIP3-OH2-OT SOLV-883-TIP3-H1-HT - 2209 72 3078 3080 # SOLV-883-TIP3-OH2-OT SOLV-883-TIP3-H2-HT - 2210 72 3081 3082 # SOLV-884-TIP3-OH2-OT SOLV-884-TIP3-H1-HT - 2211 72 3081 3083 # SOLV-884-TIP3-OH2-OT SOLV-884-TIP3-H2-HT - 2212 72 3084 3085 # SOLV-885-TIP3-OH2-OT SOLV-885-TIP3-H1-HT - 2213 72 3084 3086 # SOLV-885-TIP3-OH2-OT SOLV-885-TIP3-H2-HT - 2214 72 3087 3088 # SOLV-886-TIP3-OH2-OT SOLV-886-TIP3-H1-HT - 2215 72 3087 3089 # SOLV-886-TIP3-OH2-OT SOLV-886-TIP3-H2-HT - 2216 72 3090 3091 # SOLV-887-TIP3-OH2-OT SOLV-887-TIP3-H1-HT - 2217 72 3090 3092 # SOLV-887-TIP3-OH2-OT SOLV-887-TIP3-H2-HT - 2218 72 3093 3094 # SOLV-888-TIP3-OH2-OT SOLV-888-TIP3-H1-HT - 2219 72 3093 3095 # SOLV-888-TIP3-OH2-OT SOLV-888-TIP3-H2-HT - 2220 72 3096 3097 # SOLV-889-TIP3-OH2-OT SOLV-889-TIP3-H1-HT - 2221 72 3096 3098 # SOLV-889-TIP3-OH2-OT SOLV-889-TIP3-H2-HT - 2222 72 3099 3100 # SOLV-890-TIP3-OH2-OT SOLV-890-TIP3-H1-HT - 2223 72 3099 3101 # SOLV-890-TIP3-OH2-OT SOLV-890-TIP3-H2-HT - 2224 72 3102 3103 # SOLV-891-TIP3-OH2-OT SOLV-891-TIP3-H1-HT - 2225 72 3102 3104 # SOLV-891-TIP3-OH2-OT SOLV-891-TIP3-H2-HT - 2226 72 3105 3106 # SOLV-892-TIP3-OH2-OT SOLV-892-TIP3-H1-HT - 2227 72 3105 3107 # SOLV-892-TIP3-OH2-OT SOLV-892-TIP3-H2-HT - 2228 72 3108 3109 # SOLV-893-TIP3-OH2-OT SOLV-893-TIP3-H1-HT - 2229 72 3108 3110 # SOLV-893-TIP3-OH2-OT SOLV-893-TIP3-H2-HT - 2230 72 3111 3112 # SOLV-894-TIP3-OH2-OT SOLV-894-TIP3-H1-HT - 2231 72 3111 3113 # SOLV-894-TIP3-OH2-OT SOLV-894-TIP3-H2-HT - 2232 72 3114 3115 # SOLV-895-TIP3-OH2-OT SOLV-895-TIP3-H1-HT - 2233 72 3114 3116 # SOLV-895-TIP3-OH2-OT SOLV-895-TIP3-H2-HT - 2234 72 3117 3118 # SOLV-896-TIP3-OH2-OT SOLV-896-TIP3-H1-HT - 2235 72 3117 3119 # SOLV-896-TIP3-OH2-OT SOLV-896-TIP3-H2-HT - 2236 72 3120 3121 # SOLV-897-TIP3-OH2-OT SOLV-897-TIP3-H1-HT - 2237 72 3120 3122 # SOLV-897-TIP3-OH2-OT SOLV-897-TIP3-H2-HT - 2238 72 3123 3124 # SOLV-898-TIP3-OH2-OT SOLV-898-TIP3-H1-HT - 2239 72 3123 3125 # SOLV-898-TIP3-OH2-OT SOLV-898-TIP3-H2-HT - 2240 72 3126 3127 # SOLV-899-TIP3-OH2-OT SOLV-899-TIP3-H1-HT - 2241 72 3126 3128 # SOLV-899-TIP3-OH2-OT SOLV-899-TIP3-H2-HT - 2242 72 3129 3130 # SOLV-900-TIP3-OH2-OT SOLV-900-TIP3-H1-HT - 2243 72 3129 3131 # SOLV-900-TIP3-OH2-OT SOLV-900-TIP3-H2-HT - 2244 72 3132 3133 # SOLV-901-TIP3-OH2-OT SOLV-901-TIP3-H1-HT - 2245 72 3132 3134 # SOLV-901-TIP3-OH2-OT SOLV-901-TIP3-H2-HT - 2246 72 3135 3136 # SOLV-902-TIP3-OH2-OT SOLV-902-TIP3-H1-HT - 2247 72 3135 3137 # SOLV-902-TIP3-OH2-OT SOLV-902-TIP3-H2-HT - 2248 72 3138 3139 # SOLV-903-TIP3-OH2-OT SOLV-903-TIP3-H1-HT - 2249 72 3138 3140 # SOLV-903-TIP3-OH2-OT SOLV-903-TIP3-H2-HT - 2250 72 3141 3142 # SOLV-904-TIP3-OH2-OT SOLV-904-TIP3-H1-HT - 2251 72 3141 3143 # SOLV-904-TIP3-OH2-OT SOLV-904-TIP3-H2-HT - 2252 72 3144 3145 # SOLV-905-TIP3-OH2-OT SOLV-905-TIP3-H1-HT - 2253 72 3144 3146 # SOLV-905-TIP3-OH2-OT SOLV-905-TIP3-H2-HT - 2254 72 3147 3148 # SOLV-906-TIP3-OH2-OT SOLV-906-TIP3-H1-HT - 2255 72 3147 3149 # SOLV-906-TIP3-OH2-OT SOLV-906-TIP3-H2-HT - 2256 72 3150 3151 # SOLV-907-TIP3-OH2-OT SOLV-907-TIP3-H1-HT - 2257 72 3150 3152 # SOLV-907-TIP3-OH2-OT SOLV-907-TIP3-H2-HT - 2258 72 3153 3154 # SOLV-908-TIP3-OH2-OT SOLV-908-TIP3-H1-HT - 2259 72 3153 3155 # SOLV-908-TIP3-OH2-OT SOLV-908-TIP3-H2-HT - 2260 72 3156 3157 # SOLV-909-TIP3-OH2-OT SOLV-909-TIP3-H1-HT - 2261 72 3156 3158 # SOLV-909-TIP3-OH2-OT SOLV-909-TIP3-H2-HT - 2262 72 3159 3160 # SOLV-910-TIP3-OH2-OT SOLV-910-TIP3-H1-HT - 2263 72 3159 3161 # SOLV-910-TIP3-OH2-OT SOLV-910-TIP3-H2-HT - 2264 72 3162 3163 # SOLV-911-TIP3-OH2-OT SOLV-911-TIP3-H1-HT - 2265 72 3162 3164 # SOLV-911-TIP3-OH2-OT SOLV-911-TIP3-H2-HT - 2266 72 3165 3166 # SOLV-912-TIP3-OH2-OT SOLV-912-TIP3-H1-HT - 2267 72 3165 3167 # SOLV-912-TIP3-OH2-OT SOLV-912-TIP3-H2-HT - 2268 72 3168 3169 # SOLV-913-TIP3-OH2-OT SOLV-913-TIP3-H1-HT - 2269 72 3168 3170 # SOLV-913-TIP3-OH2-OT SOLV-913-TIP3-H2-HT - 2270 72 3171 3172 # SOLV-914-TIP3-OH2-OT SOLV-914-TIP3-H1-HT - 2271 72 3171 3173 # SOLV-914-TIP3-OH2-OT SOLV-914-TIP3-H2-HT - 2272 72 3174 3175 # SOLV-915-TIP3-OH2-OT SOLV-915-TIP3-H1-HT - 2273 72 3174 3176 # SOLV-915-TIP3-OH2-OT SOLV-915-TIP3-H2-HT - 2274 72 3177 3178 # SOLV-916-TIP3-OH2-OT SOLV-916-TIP3-H1-HT - 2275 72 3177 3179 # SOLV-916-TIP3-OH2-OT SOLV-916-TIP3-H2-HT - 2276 72 3180 3181 # SOLV-917-TIP3-OH2-OT SOLV-917-TIP3-H1-HT - 2277 72 3180 3182 # SOLV-917-TIP3-OH2-OT SOLV-917-TIP3-H2-HT - 2278 72 3183 3184 # SOLV-918-TIP3-OH2-OT SOLV-918-TIP3-H1-HT - 2279 72 3183 3185 # SOLV-918-TIP3-OH2-OT SOLV-918-TIP3-H2-HT - 2280 72 3186 3187 # SOLV-919-TIP3-OH2-OT SOLV-919-TIP3-H1-HT - 2281 72 3186 3188 # SOLV-919-TIP3-OH2-OT SOLV-919-TIP3-H2-HT - 2282 72 3189 3190 # SOLV-920-TIP3-OH2-OT SOLV-920-TIP3-H1-HT - 2283 72 3189 3191 # SOLV-920-TIP3-OH2-OT SOLV-920-TIP3-H2-HT - 2284 72 3192 3193 # SOLV-921-TIP3-OH2-OT SOLV-921-TIP3-H1-HT - 2285 72 3192 3194 # SOLV-921-TIP3-OH2-OT SOLV-921-TIP3-H2-HT - 2286 72 3195 3196 # SOLV-922-TIP3-OH2-OT SOLV-922-TIP3-H1-HT - 2287 72 3195 3197 # SOLV-922-TIP3-OH2-OT SOLV-922-TIP3-H2-HT - 2288 72 3198 3199 # SOLV-923-TIP3-OH2-OT SOLV-923-TIP3-H1-HT - 2289 72 3198 3200 # SOLV-923-TIP3-OH2-OT SOLV-923-TIP3-H2-HT - 2290 72 3201 3202 # SOLV-924-TIP3-OH2-OT SOLV-924-TIP3-H1-HT - 2291 72 3201 3203 # SOLV-924-TIP3-OH2-OT SOLV-924-TIP3-H2-HT - 2292 72 3204 3205 # SOLV-925-TIP3-OH2-OT SOLV-925-TIP3-H1-HT - 2293 72 3204 3206 # SOLV-925-TIP3-OH2-OT SOLV-925-TIP3-H2-HT - 2294 72 3207 3208 # SOLV-926-TIP3-OH2-OT SOLV-926-TIP3-H1-HT - 2295 72 3207 3209 # SOLV-926-TIP3-OH2-OT SOLV-926-TIP3-H2-HT - 2296 72 3210 3211 # SOLV-927-TIP3-OH2-OT SOLV-927-TIP3-H1-HT - 2297 72 3210 3212 # SOLV-927-TIP3-OH2-OT SOLV-927-TIP3-H2-HT - 2298 72 3213 3214 # SOLV-928-TIP3-OH2-OT SOLV-928-TIP3-H1-HT - 2299 72 3213 3215 # SOLV-928-TIP3-OH2-OT SOLV-928-TIP3-H2-HT - 2300 72 3216 3217 # SOLV-929-TIP3-OH2-OT SOLV-929-TIP3-H1-HT - 2301 72 3216 3218 # SOLV-929-TIP3-OH2-OT SOLV-929-TIP3-H2-HT - 2302 72 3219 3220 # SOLV-930-TIP3-OH2-OT SOLV-930-TIP3-H1-HT - 2303 72 3219 3221 # SOLV-930-TIP3-OH2-OT SOLV-930-TIP3-H2-HT - 2304 72 3222 3223 # SOLV-931-TIP3-OH2-OT SOLV-931-TIP3-H1-HT - 2305 72 3222 3224 # SOLV-931-TIP3-OH2-OT SOLV-931-TIP3-H2-HT - 2306 72 3225 3226 # SOLV-932-TIP3-OH2-OT SOLV-932-TIP3-H1-HT - 2307 72 3225 3227 # SOLV-932-TIP3-OH2-OT SOLV-932-TIP3-H2-HT - 2308 72 3228 3229 # SOLV-933-TIP3-OH2-OT SOLV-933-TIP3-H1-HT - 2309 72 3228 3230 # SOLV-933-TIP3-OH2-OT SOLV-933-TIP3-H2-HT - 2310 72 3231 3232 # SOLV-934-TIP3-OH2-OT SOLV-934-TIP3-H1-HT - 2311 72 3231 3233 # SOLV-934-TIP3-OH2-OT SOLV-934-TIP3-H2-HT - 2312 72 3234 3235 # SOLV-935-TIP3-OH2-OT SOLV-935-TIP3-H1-HT - 2313 72 3234 3236 # SOLV-935-TIP3-OH2-OT SOLV-935-TIP3-H2-HT - 2314 72 3237 3238 # SOLV-936-TIP3-OH2-OT SOLV-936-TIP3-H1-HT - 2315 72 3237 3239 # SOLV-936-TIP3-OH2-OT SOLV-936-TIP3-H2-HT - 2316 72 3240 3241 # SOLV-937-TIP3-OH2-OT SOLV-937-TIP3-H1-HT - 2317 72 3240 3242 # SOLV-937-TIP3-OH2-OT SOLV-937-TIP3-H2-HT - 2318 72 3243 3244 # SOLV-938-TIP3-OH2-OT SOLV-938-TIP3-H1-HT - 2319 72 3243 3245 # SOLV-938-TIP3-OH2-OT SOLV-938-TIP3-H2-HT - 2320 72 3246 3247 # SOLV-939-TIP3-OH2-OT SOLV-939-TIP3-H1-HT - 2321 72 3246 3248 # SOLV-939-TIP3-OH2-OT SOLV-939-TIP3-H2-HT - 2322 72 3249 3250 # SOLV-940-TIP3-OH2-OT SOLV-940-TIP3-H1-HT - 2323 72 3249 3251 # SOLV-940-TIP3-OH2-OT SOLV-940-TIP3-H2-HT - 2324 72 3252 3253 # SOLV-941-TIP3-OH2-OT SOLV-941-TIP3-H1-HT - 2325 72 3252 3254 # SOLV-941-TIP3-OH2-OT SOLV-941-TIP3-H2-HT - 2326 72 3255 3256 # SOLV-942-TIP3-OH2-OT SOLV-942-TIP3-H1-HT - 2327 72 3255 3257 # SOLV-942-TIP3-OH2-OT SOLV-942-TIP3-H2-HT - 2328 72 3258 3259 # SOLV-943-TIP3-OH2-OT SOLV-943-TIP3-H1-HT - 2329 72 3258 3260 # SOLV-943-TIP3-OH2-OT SOLV-943-TIP3-H2-HT - 2330 72 3261 3262 # SOLV-944-TIP3-OH2-OT SOLV-944-TIP3-H1-HT - 2331 72 3261 3263 # SOLV-944-TIP3-OH2-OT SOLV-944-TIP3-H2-HT - 2332 72 3264 3265 # SOLV-945-TIP3-OH2-OT SOLV-945-TIP3-H1-HT - 2333 72 3264 3266 # SOLV-945-TIP3-OH2-OT SOLV-945-TIP3-H2-HT - 2334 72 3267 3268 # SOLV-946-TIP3-OH2-OT SOLV-946-TIP3-H1-HT - 2335 72 3267 3269 # SOLV-946-TIP3-OH2-OT SOLV-946-TIP3-H2-HT - 2336 72 3270 3271 # SOLV-947-TIP3-OH2-OT SOLV-947-TIP3-H1-HT - 2337 72 3270 3272 # SOLV-947-TIP3-OH2-OT SOLV-947-TIP3-H2-HT - 2338 72 3273 3274 # SOLV-948-TIP3-OH2-OT SOLV-948-TIP3-H1-HT - 2339 72 3273 3275 # SOLV-948-TIP3-OH2-OT SOLV-948-TIP3-H2-HT - 2340 72 3276 3277 # SOLV-949-TIP3-OH2-OT SOLV-949-TIP3-H1-HT - 2341 72 3276 3278 # SOLV-949-TIP3-OH2-OT SOLV-949-TIP3-H2-HT - 2342 72 3279 3280 # SOLV-950-TIP3-OH2-OT SOLV-950-TIP3-H1-HT - 2343 72 3279 3281 # SOLV-950-TIP3-OH2-OT SOLV-950-TIP3-H2-HT - 2344 72 3282 3283 # SOLV-951-TIP3-OH2-OT SOLV-951-TIP3-H1-HT - 2345 72 3282 3284 # SOLV-951-TIP3-OH2-OT SOLV-951-TIP3-H2-HT - 2346 72 3285 3286 # SOLV-952-TIP3-OH2-OT SOLV-952-TIP3-H1-HT - 2347 72 3285 3287 # SOLV-952-TIP3-OH2-OT SOLV-952-TIP3-H2-HT - 2348 72 3288 3289 # SOLV-953-TIP3-OH2-OT SOLV-953-TIP3-H1-HT - 2349 72 3288 3290 # SOLV-953-TIP3-OH2-OT SOLV-953-TIP3-H2-HT - 2350 72 3291 3292 # SOLV-954-TIP3-OH2-OT SOLV-954-TIP3-H1-HT - 2351 72 3291 3293 # SOLV-954-TIP3-OH2-OT SOLV-954-TIP3-H2-HT - 2352 72 3294 3295 # SOLV-955-TIP3-OH2-OT SOLV-955-TIP3-H1-HT - 2353 72 3294 3296 # SOLV-955-TIP3-OH2-OT SOLV-955-TIP3-H2-HT - 2354 72 3297 3298 # SOLV-956-TIP3-OH2-OT SOLV-956-TIP3-H1-HT - 2355 72 3297 3299 # SOLV-956-TIP3-OH2-OT SOLV-956-TIP3-H2-HT - 2356 72 3300 3301 # SOLV-957-TIP3-OH2-OT SOLV-957-TIP3-H1-HT - 2357 72 3300 3302 # SOLV-957-TIP3-OH2-OT SOLV-957-TIP3-H2-HT - 2358 72 3303 3304 # SOLV-958-TIP3-OH2-OT SOLV-958-TIP3-H1-HT - 2359 72 3303 3305 # SOLV-958-TIP3-OH2-OT SOLV-958-TIP3-H2-HT - 2360 72 3306 3307 # SOLV-959-TIP3-OH2-OT SOLV-959-TIP3-H1-HT - 2361 72 3306 3308 # SOLV-959-TIP3-OH2-OT SOLV-959-TIP3-H2-HT - 2362 72 3309 3310 # SOLV-960-TIP3-OH2-OT SOLV-960-TIP3-H1-HT - 2363 72 3309 3311 # SOLV-960-TIP3-OH2-OT SOLV-960-TIP3-H2-HT - 2364 72 3312 3313 # SOLV-961-TIP3-OH2-OT SOLV-961-TIP3-H1-HT - 2365 72 3312 3314 # SOLV-961-TIP3-OH2-OT SOLV-961-TIP3-H2-HT - 2366 72 3315 3316 # SOLV-962-TIP3-OH2-OT SOLV-962-TIP3-H1-HT - 2367 72 3315 3317 # SOLV-962-TIP3-OH2-OT SOLV-962-TIP3-H2-HT - 2368 72 3318 3319 # SOLV-963-TIP3-OH2-OT SOLV-963-TIP3-H1-HT - 2369 72 3318 3320 # SOLV-963-TIP3-OH2-OT SOLV-963-TIP3-H2-HT - 2370 72 3321 3322 # SOLV-964-TIP3-OH2-OT SOLV-964-TIP3-H1-HT - 2371 72 3321 3323 # SOLV-964-TIP3-OH2-OT SOLV-964-TIP3-H2-HT - 2372 72 3324 3325 # SOLV-965-TIP3-OH2-OT SOLV-965-TIP3-H1-HT - 2373 72 3324 3326 # SOLV-965-TIP3-OH2-OT SOLV-965-TIP3-H2-HT - 2374 72 3327 3328 # SOLV-966-TIP3-OH2-OT SOLV-966-TIP3-H1-HT - 2375 72 3327 3329 # SOLV-966-TIP3-OH2-OT SOLV-966-TIP3-H2-HT - 2376 72 3330 3331 # SOLV-967-TIP3-OH2-OT SOLV-967-TIP3-H1-HT - 2377 72 3330 3332 # SOLV-967-TIP3-OH2-OT SOLV-967-TIP3-H2-HT - 2378 72 3333 3334 # SOLV-968-TIP3-OH2-OT SOLV-968-TIP3-H1-HT - 2379 72 3333 3335 # SOLV-968-TIP3-OH2-OT SOLV-968-TIP3-H2-HT - 2380 72 3336 3337 # SOLV-969-TIP3-OH2-OT SOLV-969-TIP3-H1-HT - 2381 72 3336 3338 # SOLV-969-TIP3-OH2-OT SOLV-969-TIP3-H2-HT - 2382 72 3339 3340 # SOLV-970-TIP3-OH2-OT SOLV-970-TIP3-H1-HT - 2383 72 3339 3341 # SOLV-970-TIP3-OH2-OT SOLV-970-TIP3-H2-HT - 2384 72 3342 3343 # SOLV-971-TIP3-OH2-OT SOLV-971-TIP3-H1-HT - 2385 72 3342 3344 # SOLV-971-TIP3-OH2-OT SOLV-971-TIP3-H2-HT - 2386 72 3345 3346 # SOLV-972-TIP3-OH2-OT SOLV-972-TIP3-H1-HT - 2387 72 3345 3347 # SOLV-972-TIP3-OH2-OT SOLV-972-TIP3-H2-HT - 2388 72 3348 3349 # SOLV-973-TIP3-OH2-OT SOLV-973-TIP3-H1-HT - 2389 72 3348 3350 # SOLV-973-TIP3-OH2-OT SOLV-973-TIP3-H2-HT - 2390 72 3351 3352 # SOLV-974-TIP3-OH2-OT SOLV-974-TIP3-H1-HT - 2391 72 3351 3353 # SOLV-974-TIP3-OH2-OT SOLV-974-TIP3-H2-HT - 2392 72 3354 3355 # SOLV-975-TIP3-OH2-OT SOLV-975-TIP3-H1-HT - 2393 72 3354 3356 # SOLV-975-TIP3-OH2-OT SOLV-975-TIP3-H2-HT - 2394 72 3357 3358 # SOLV-976-TIP3-OH2-OT SOLV-976-TIP3-H1-HT - 2395 72 3357 3359 # SOLV-976-TIP3-OH2-OT SOLV-976-TIP3-H2-HT - 2396 72 3360 3361 # SOLV-977-TIP3-OH2-OT SOLV-977-TIP3-H1-HT - 2397 72 3360 3362 # SOLV-977-TIP3-OH2-OT SOLV-977-TIP3-H2-HT - 2398 72 3363 3364 # SOLV-978-TIP3-OH2-OT SOLV-978-TIP3-H1-HT - 2399 72 3363 3365 # SOLV-978-TIP3-OH2-OT SOLV-978-TIP3-H2-HT - 2400 72 3366 3367 # SOLV-979-TIP3-OH2-OT SOLV-979-TIP3-H1-HT - 2401 72 3366 3368 # SOLV-979-TIP3-OH2-OT SOLV-979-TIP3-H2-HT - 2402 72 3369 3370 # SOLV-980-TIP3-OH2-OT SOLV-980-TIP3-H1-HT - 2403 72 3369 3371 # SOLV-980-TIP3-OH2-OT SOLV-980-TIP3-H2-HT - 2404 72 3372 3373 # SOLV-981-TIP3-OH2-OT SOLV-981-TIP3-H1-HT - 2405 72 3372 3374 # SOLV-981-TIP3-OH2-OT SOLV-981-TIP3-H2-HT - 2406 72 3375 3376 # SOLV-982-TIP3-OH2-OT SOLV-982-TIP3-H1-HT - 2407 72 3375 3377 # SOLV-982-TIP3-OH2-OT SOLV-982-TIP3-H2-HT - 2408 72 3378 3379 # SOLV-983-TIP3-OH2-OT SOLV-983-TIP3-H1-HT - 2409 72 3378 3380 # SOLV-983-TIP3-OH2-OT SOLV-983-TIP3-H2-HT - 2410 72 3381 3382 # SOLV-984-TIP3-OH2-OT SOLV-984-TIP3-H1-HT - 2411 72 3381 3383 # SOLV-984-TIP3-OH2-OT SOLV-984-TIP3-H2-HT - 2412 72 3384 3385 # SOLV-985-TIP3-OH2-OT SOLV-985-TIP3-H1-HT - 2413 72 3384 3386 # SOLV-985-TIP3-OH2-OT SOLV-985-TIP3-H2-HT - 2414 72 3387 3388 # SOLV-986-TIP3-OH2-OT SOLV-986-TIP3-H1-HT - 2415 72 3387 3389 # SOLV-986-TIP3-OH2-OT SOLV-986-TIP3-H2-HT - 2416 72 3390 3391 # SOLV-987-TIP3-OH2-OT SOLV-987-TIP3-H1-HT - 2417 72 3390 3392 # SOLV-987-TIP3-OH2-OT SOLV-987-TIP3-H2-HT - 2418 72 3393 3394 # SOLV-988-TIP3-OH2-OT SOLV-988-TIP3-H1-HT - 2419 72 3393 3395 # SOLV-988-TIP3-OH2-OT SOLV-988-TIP3-H2-HT - 2420 72 3396 3397 # SOLV-989-TIP3-OH2-OT SOLV-989-TIP3-H1-HT - 2421 72 3396 3398 # SOLV-989-TIP3-OH2-OT SOLV-989-TIP3-H2-HT - 2422 72 3399 3400 # SOLV-990-TIP3-OH2-OT SOLV-990-TIP3-H1-HT - 2423 72 3399 3401 # SOLV-990-TIP3-OH2-OT SOLV-990-TIP3-H2-HT - 2424 72 3402 3403 # SOLV-991-TIP3-OH2-OT SOLV-991-TIP3-H1-HT - 2425 72 3402 3404 # SOLV-991-TIP3-OH2-OT SOLV-991-TIP3-H2-HT - 2426 72 3405 3406 # SOLV-992-TIP3-OH2-OT SOLV-992-TIP3-H1-HT - 2427 72 3405 3407 # SOLV-992-TIP3-OH2-OT SOLV-992-TIP3-H2-HT - 2428 72 3408 3409 # SOLV-993-TIP3-OH2-OT SOLV-993-TIP3-H1-HT - 2429 72 3408 3410 # SOLV-993-TIP3-OH2-OT SOLV-993-TIP3-H2-HT - 2430 72 3411 3412 # SOLV-994-TIP3-OH2-OT SOLV-994-TIP3-H1-HT - 2431 72 3411 3413 # SOLV-994-TIP3-OH2-OT SOLV-994-TIP3-H2-HT - 2432 72 3414 3415 # SOLV-995-TIP3-OH2-OT SOLV-995-TIP3-H1-HT - 2433 72 3414 3416 # SOLV-995-TIP3-OH2-OT SOLV-995-TIP3-H2-HT - 2434 72 3417 3418 # SOLV-996-TIP3-OH2-OT SOLV-996-TIP3-H1-HT - 2435 72 3417 3419 # SOLV-996-TIP3-OH2-OT SOLV-996-TIP3-H2-HT - 2436 72 3420 3421 # SOLV-997-TIP3-OH2-OT SOLV-997-TIP3-H1-HT - 2437 72 3420 3422 # SOLV-997-TIP3-OH2-OT SOLV-997-TIP3-H2-HT - 2438 72 3423 3424 # SOLV-998-TIP3-OH2-OT SOLV-998-TIP3-H1-HT - 2439 72 3423 3425 # SOLV-998-TIP3-OH2-OT SOLV-998-TIP3-H2-HT - 2440 72 3426 3427 # SOLV-999-TIP3-OH2-OT SOLV-999-TIP3-H1-HT - 2441 72 3426 3428 # SOLV-999-TIP3-OH2-OT SOLV-999-TIP3-H2-HT - 2442 72 3429 3430 # SOLV-1000-TIP3-OH2-OT SOLV-1000-TIP3-H1-HT - 2443 72 3429 3431 # SOLV-1000-TIP3-OH2-OT SOLV-1000-TIP3-H2-HT - 2444 72 3432 3433 # SOLV-1001-TIP3-OH2-OT SOLV-1001-TIP3-H1-HT - 2445 72 3432 3434 # SOLV-1001-TIP3-OH2-OT SOLV-1001-TIP3-H2-HT - 2446 72 3435 3436 # SOLV-1002-TIP3-OH2-OT SOLV-1002-TIP3-H1-HT - 2447 72 3435 3437 # SOLV-1002-TIP3-OH2-OT SOLV-1002-TIP3-H2-HT - 2448 72 3438 3439 # SOLV-1003-TIP3-OH2-OT SOLV-1003-TIP3-H1-HT - 2449 72 3438 3440 # SOLV-1003-TIP3-OH2-OT SOLV-1003-TIP3-H2-HT - 2450 72 3441 3442 # SOLV-1004-TIP3-OH2-OT SOLV-1004-TIP3-H1-HT - 2451 72 3441 3443 # SOLV-1004-TIP3-OH2-OT SOLV-1004-TIP3-H2-HT - 2452 72 3444 3445 # SOLV-1005-TIP3-OH2-OT SOLV-1005-TIP3-H1-HT - 2453 72 3444 3446 # SOLV-1005-TIP3-OH2-OT SOLV-1005-TIP3-H2-HT - 2454 72 3447 3448 # SOLV-1006-TIP3-OH2-OT SOLV-1006-TIP3-H1-HT - 2455 72 3447 3449 # SOLV-1006-TIP3-OH2-OT SOLV-1006-TIP3-H2-HT - 2456 72 3450 3451 # SOLV-1007-TIP3-OH2-OT SOLV-1007-TIP3-H1-HT - 2457 72 3450 3452 # SOLV-1007-TIP3-OH2-OT SOLV-1007-TIP3-H2-HT - 2458 72 3453 3454 # SOLV-1008-TIP3-OH2-OT SOLV-1008-TIP3-H1-HT - 2459 72 3453 3455 # SOLV-1008-TIP3-OH2-OT SOLV-1008-TIP3-H2-HT - 2460 72 3456 3457 # SOLV-1009-TIP3-OH2-OT SOLV-1009-TIP3-H1-HT - 2461 72 3456 3458 # SOLV-1009-TIP3-OH2-OT SOLV-1009-TIP3-H2-HT - 2462 72 3459 3460 # SOLV-1010-TIP3-OH2-OT SOLV-1010-TIP3-H1-HT - 2463 72 3459 3461 # SOLV-1010-TIP3-OH2-OT SOLV-1010-TIP3-H2-HT - 2464 72 3462 3463 # SOLV-1011-TIP3-OH2-OT SOLV-1011-TIP3-H1-HT - 2465 72 3462 3464 # SOLV-1011-TIP3-OH2-OT SOLV-1011-TIP3-H2-HT - 2466 72 3465 3466 # SOLV-1012-TIP3-OH2-OT SOLV-1012-TIP3-H1-HT - 2467 72 3465 3467 # SOLV-1012-TIP3-OH2-OT SOLV-1012-TIP3-H2-HT - 2468 72 3468 3469 # SOLV-1013-TIP3-OH2-OT SOLV-1013-TIP3-H1-HT - 2469 72 3468 3470 # SOLV-1013-TIP3-OH2-OT SOLV-1013-TIP3-H2-HT - 2470 72 3471 3472 # SOLV-1014-TIP3-OH2-OT SOLV-1014-TIP3-H1-HT - 2471 72 3471 3473 # SOLV-1014-TIP3-OH2-OT SOLV-1014-TIP3-H2-HT - 2472 72 3474 3475 # SOLV-1015-TIP3-OH2-OT SOLV-1015-TIP3-H1-HT - 2473 72 3474 3476 # SOLV-1015-TIP3-OH2-OT SOLV-1015-TIP3-H2-HT - 2474 72 3477 3478 # SOLV-1016-TIP3-OH2-OT SOLV-1016-TIP3-H1-HT - 2475 72 3477 3479 # SOLV-1016-TIP3-OH2-OT SOLV-1016-TIP3-H2-HT - 2476 72 3480 3481 # SOLV-1017-TIP3-OH2-OT SOLV-1017-TIP3-H1-HT - 2477 72 3480 3482 # SOLV-1017-TIP3-OH2-OT SOLV-1017-TIP3-H2-HT - 2478 72 3483 3484 # SOLV-1018-TIP3-OH2-OT SOLV-1018-TIP3-H1-HT - 2479 72 3483 3485 # SOLV-1018-TIP3-OH2-OT SOLV-1018-TIP3-H2-HT - 2480 72 3486 3487 # SOLV-1019-TIP3-OH2-OT SOLV-1019-TIP3-H1-HT - 2481 72 3486 3488 # SOLV-1019-TIP3-OH2-OT SOLV-1019-TIP3-H2-HT - 2482 72 3489 3490 # SOLV-1020-TIP3-OH2-OT SOLV-1020-TIP3-H1-HT - 2483 72 3489 3491 # SOLV-1020-TIP3-OH2-OT SOLV-1020-TIP3-H2-HT - 2484 72 3492 3493 # SOLV-1021-TIP3-OH2-OT SOLV-1021-TIP3-H1-HT - 2485 72 3492 3494 # SOLV-1021-TIP3-OH2-OT SOLV-1021-TIP3-H2-HT - 2486 72 3495 3496 # SOLV-1022-TIP3-OH2-OT SOLV-1022-TIP3-H1-HT - 2487 72 3495 3497 # SOLV-1022-TIP3-OH2-OT SOLV-1022-TIP3-H2-HT - 2488 72 3498 3499 # SOLV-1023-TIP3-OH2-OT SOLV-1023-TIP3-H1-HT - 2489 72 3498 3500 # SOLV-1023-TIP3-OH2-OT SOLV-1023-TIP3-H2-HT - 2490 72 3501 3502 # SOLV-1024-TIP3-OH2-OT SOLV-1024-TIP3-H1-HT - 2491 72 3501 3503 # SOLV-1024-TIP3-OH2-OT SOLV-1024-TIP3-H2-HT - 2492 72 3504 3505 # SOLV-1025-TIP3-OH2-OT SOLV-1025-TIP3-H1-HT - 2493 72 3504 3506 # SOLV-1025-TIP3-OH2-OT SOLV-1025-TIP3-H2-HT - 2494 72 3507 3508 # SOLV-1026-TIP3-OH2-OT SOLV-1026-TIP3-H1-HT - 2495 72 3507 3509 # SOLV-1026-TIP3-OH2-OT SOLV-1026-TIP3-H2-HT - 2496 72 3510 3511 # SOLV-1027-TIP3-OH2-OT SOLV-1027-TIP3-H1-HT - 2497 72 3510 3512 # SOLV-1027-TIP3-OH2-OT SOLV-1027-TIP3-H2-HT - 2498 72 3513 3514 # SOLV-1028-TIP3-OH2-OT SOLV-1028-TIP3-H1-HT - 2499 72 3513 3515 # SOLV-1028-TIP3-OH2-OT SOLV-1028-TIP3-H2-HT - 2500 72 3516 3517 # SOLV-1029-TIP3-OH2-OT SOLV-1029-TIP3-H1-HT - 2501 72 3516 3518 # SOLV-1029-TIP3-OH2-OT SOLV-1029-TIP3-H2-HT - 2502 72 3519 3520 # SOLV-1030-TIP3-OH2-OT SOLV-1030-TIP3-H1-HT - 2503 72 3519 3521 # SOLV-1030-TIP3-OH2-OT SOLV-1030-TIP3-H2-HT - 2504 72 3522 3523 # SOLV-1031-TIP3-OH2-OT SOLV-1031-TIP3-H1-HT - 2505 72 3522 3524 # SOLV-1031-TIP3-OH2-OT SOLV-1031-TIP3-H2-HT - 2506 72 3525 3526 # SOLV-1032-TIP3-OH2-OT SOLV-1032-TIP3-H1-HT - 2507 72 3525 3527 # SOLV-1032-TIP3-OH2-OT SOLV-1032-TIP3-H2-HT - 2508 72 3528 3529 # SOLV-1033-TIP3-OH2-OT SOLV-1033-TIP3-H1-HT - 2509 72 3528 3530 # SOLV-1033-TIP3-OH2-OT SOLV-1033-TIP3-H2-HT - 2510 72 3531 3532 # SOLV-1034-TIP3-OH2-OT SOLV-1034-TIP3-H1-HT - 2511 72 3531 3533 # SOLV-1034-TIP3-OH2-OT SOLV-1034-TIP3-H2-HT - 2512 72 3534 3535 # SOLV-1035-TIP3-OH2-OT SOLV-1035-TIP3-H1-HT - 2513 72 3534 3536 # SOLV-1035-TIP3-OH2-OT SOLV-1035-TIP3-H2-HT - 2514 72 3537 3538 # SOLV-1036-TIP3-OH2-OT SOLV-1036-TIP3-H1-HT - 2515 72 3537 3539 # SOLV-1036-TIP3-OH2-OT SOLV-1036-TIP3-H2-HT - 2516 72 3540 3541 # SOLV-1037-TIP3-OH2-OT SOLV-1037-TIP3-H1-HT - 2517 72 3540 3542 # SOLV-1037-TIP3-OH2-OT SOLV-1037-TIP3-H2-HT - 2518 72 3543 3544 # SOLV-1038-TIP3-OH2-OT SOLV-1038-TIP3-H1-HT - 2519 72 3543 3545 # SOLV-1038-TIP3-OH2-OT SOLV-1038-TIP3-H2-HT - 2520 72 3546 3547 # SOLV-1039-TIP3-OH2-OT SOLV-1039-TIP3-H1-HT - 2521 72 3546 3548 # SOLV-1039-TIP3-OH2-OT SOLV-1039-TIP3-H2-HT - 2522 72 3549 3550 # SOLV-1040-TIP3-OH2-OT SOLV-1040-TIP3-H1-HT - 2523 72 3549 3551 # SOLV-1040-TIP3-OH2-OT SOLV-1040-TIP3-H2-HT - 2524 72 3552 3553 # SOLV-1041-TIP3-OH2-OT SOLV-1041-TIP3-H1-HT - 2525 72 3552 3554 # SOLV-1041-TIP3-OH2-OT SOLV-1041-TIP3-H2-HT - 2526 72 3555 3556 # SOLV-1042-TIP3-OH2-OT SOLV-1042-TIP3-H1-HT - 2527 72 3555 3557 # SOLV-1042-TIP3-OH2-OT SOLV-1042-TIP3-H2-HT - 2528 72 3558 3559 # SOLV-1043-TIP3-OH2-OT SOLV-1043-TIP3-H1-HT - 2529 72 3558 3560 # SOLV-1043-TIP3-OH2-OT SOLV-1043-TIP3-H2-HT - 2530 72 3561 3562 # SOLV-1044-TIP3-OH2-OT SOLV-1044-TIP3-H1-HT - 2531 72 3561 3563 # SOLV-1044-TIP3-OH2-OT SOLV-1044-TIP3-H2-HT - 2532 72 3564 3565 # SOLV-1045-TIP3-OH2-OT SOLV-1045-TIP3-H1-HT - 2533 72 3564 3566 # SOLV-1045-TIP3-OH2-OT SOLV-1045-TIP3-H2-HT - 2534 72 3567 3568 # SOLV-1046-TIP3-OH2-OT SOLV-1046-TIP3-H1-HT - 2535 72 3567 3569 # SOLV-1046-TIP3-OH2-OT SOLV-1046-TIP3-H2-HT - 2536 72 3570 3571 # SOLV-1047-TIP3-OH2-OT SOLV-1047-TIP3-H1-HT - 2537 72 3570 3572 # SOLV-1047-TIP3-OH2-OT SOLV-1047-TIP3-H2-HT - 2538 72 3573 3574 # SOLV-1048-TIP3-OH2-OT SOLV-1048-TIP3-H1-HT - 2539 72 3573 3575 # SOLV-1048-TIP3-OH2-OT SOLV-1048-TIP3-H2-HT - 2540 72 3576 3577 # SOLV-1049-TIP3-OH2-OT SOLV-1049-TIP3-H1-HT - 2541 72 3576 3578 # SOLV-1049-TIP3-OH2-OT SOLV-1049-TIP3-H2-HT - 2542 72 3579 3580 # SOLV-1050-TIP3-OH2-OT SOLV-1050-TIP3-H1-HT - 2543 72 3579 3581 # SOLV-1050-TIP3-OH2-OT SOLV-1050-TIP3-H2-HT - 2544 72 3582 3583 # SOLV-1051-TIP3-OH2-OT SOLV-1051-TIP3-H1-HT - 2545 72 3582 3584 # SOLV-1051-TIP3-OH2-OT SOLV-1051-TIP3-H2-HT - 2546 72 3585 3586 # SOLV-1052-TIP3-OH2-OT SOLV-1052-TIP3-H1-HT - 2547 72 3585 3587 # SOLV-1052-TIP3-OH2-OT SOLV-1052-TIP3-H2-HT - 2548 72 3588 3589 # SOLV-1053-TIP3-OH2-OT SOLV-1053-TIP3-H1-HT - 2549 72 3588 3590 # SOLV-1053-TIP3-OH2-OT SOLV-1053-TIP3-H2-HT - 2550 72 3591 3592 # SOLV-1054-TIP3-OH2-OT SOLV-1054-TIP3-H1-HT - 2551 72 3591 3593 # SOLV-1054-TIP3-OH2-OT SOLV-1054-TIP3-H2-HT - 2552 72 3594 3595 # SOLV-1055-TIP3-OH2-OT SOLV-1055-TIP3-H1-HT - 2553 72 3594 3596 # SOLV-1055-TIP3-OH2-OT SOLV-1055-TIP3-H2-HT - 2554 72 3597 3598 # SOLV-1056-TIP3-OH2-OT SOLV-1056-TIP3-H1-HT - 2555 72 3597 3599 # SOLV-1056-TIP3-OH2-OT SOLV-1056-TIP3-H2-HT - 2556 72 3600 3601 # SOLV-1057-TIP3-OH2-OT SOLV-1057-TIP3-H1-HT - 2557 72 3600 3602 # SOLV-1057-TIP3-OH2-OT SOLV-1057-TIP3-H2-HT - 2558 72 3603 3604 # SOLV-1058-TIP3-OH2-OT SOLV-1058-TIP3-H1-HT - 2559 72 3603 3605 # SOLV-1058-TIP3-OH2-OT SOLV-1058-TIP3-H2-HT - 2560 72 3606 3607 # SOLV-1059-TIP3-OH2-OT SOLV-1059-TIP3-H1-HT - 2561 72 3606 3608 # SOLV-1059-TIP3-OH2-OT SOLV-1059-TIP3-H2-HT - 2562 72 3609 3610 # SOLV-1060-TIP3-OH2-OT SOLV-1060-TIP3-H1-HT - 2563 72 3609 3611 # SOLV-1060-TIP3-OH2-OT SOLV-1060-TIP3-H2-HT - 2564 72 3612 3613 # SOLV-1061-TIP3-OH2-OT SOLV-1061-TIP3-H1-HT - 2565 72 3612 3614 # SOLV-1061-TIP3-OH2-OT SOLV-1061-TIP3-H2-HT - 2566 72 3615 3616 # SOLV-1062-TIP3-OH2-OT SOLV-1062-TIP3-H1-HT - 2567 72 3615 3617 # SOLV-1062-TIP3-OH2-OT SOLV-1062-TIP3-H2-HT - 2568 72 3618 3619 # SOLV-1063-TIP3-OH2-OT SOLV-1063-TIP3-H1-HT - 2569 72 3618 3620 # SOLV-1063-TIP3-OH2-OT SOLV-1063-TIP3-H2-HT - 2570 72 3621 3622 # SOLV-1064-TIP3-OH2-OT SOLV-1064-TIP3-H1-HT - 2571 72 3621 3623 # SOLV-1064-TIP3-OH2-OT SOLV-1064-TIP3-H2-HT - 2572 72 3624 3625 # SOLV-1065-TIP3-OH2-OT SOLV-1065-TIP3-H1-HT - 2573 72 3624 3626 # SOLV-1065-TIP3-OH2-OT SOLV-1065-TIP3-H2-HT - 2574 72 3627 3628 # SOLV-1066-TIP3-OH2-OT SOLV-1066-TIP3-H1-HT - 2575 72 3627 3629 # SOLV-1066-TIP3-OH2-OT SOLV-1066-TIP3-H2-HT - 2576 72 3630 3631 # SOLV-1067-TIP3-OH2-OT SOLV-1067-TIP3-H1-HT - 2577 72 3630 3632 # SOLV-1067-TIP3-OH2-OT SOLV-1067-TIP3-H2-HT - 2578 72 3633 3634 # SOLV-1068-TIP3-OH2-OT SOLV-1068-TIP3-H1-HT - 2579 72 3633 3635 # SOLV-1068-TIP3-OH2-OT SOLV-1068-TIP3-H2-HT - 2580 72 3636 3637 # SOLV-1069-TIP3-OH2-OT SOLV-1069-TIP3-H1-HT - 2581 72 3636 3638 # SOLV-1069-TIP3-OH2-OT SOLV-1069-TIP3-H2-HT - 2582 72 3639 3640 # SOLV-1070-TIP3-OH2-OT SOLV-1070-TIP3-H1-HT - 2583 72 3639 3641 # SOLV-1070-TIP3-OH2-OT SOLV-1070-TIP3-H2-HT - 2584 72 3642 3643 # SOLV-1071-TIP3-OH2-OT SOLV-1071-TIP3-H1-HT - 2585 72 3642 3644 # SOLV-1071-TIP3-OH2-OT SOLV-1071-TIP3-H2-HT - 2586 72 3645 3646 # SOLV-1072-TIP3-OH2-OT SOLV-1072-TIP3-H1-HT - 2587 72 3645 3647 # SOLV-1072-TIP3-OH2-OT SOLV-1072-TIP3-H2-HT - 2588 72 3648 3649 # SOLV-1073-TIP3-OH2-OT SOLV-1073-TIP3-H1-HT - 2589 72 3648 3650 # SOLV-1073-TIP3-OH2-OT SOLV-1073-TIP3-H2-HT - 2590 72 3651 3652 # SOLV-1074-TIP3-OH2-OT SOLV-1074-TIP3-H1-HT - 2591 72 3651 3653 # SOLV-1074-TIP3-OH2-OT SOLV-1074-TIP3-H2-HT - 2592 72 3654 3655 # SOLV-1075-TIP3-OH2-OT SOLV-1075-TIP3-H1-HT - 2593 72 3654 3656 # SOLV-1075-TIP3-OH2-OT SOLV-1075-TIP3-H2-HT - 2594 72 3657 3658 # SOLV-1076-TIP3-OH2-OT SOLV-1076-TIP3-H1-HT - 2595 72 3657 3659 # SOLV-1076-TIP3-OH2-OT SOLV-1076-TIP3-H2-HT - 2596 72 3660 3661 # SOLV-1077-TIP3-OH2-OT SOLV-1077-TIP3-H1-HT - 2597 72 3660 3662 # SOLV-1077-TIP3-OH2-OT SOLV-1077-TIP3-H2-HT - 2598 72 3663 3664 # SOLV-1078-TIP3-OH2-OT SOLV-1078-TIP3-H1-HT - 2599 72 3663 3665 # SOLV-1078-TIP3-OH2-OT SOLV-1078-TIP3-H2-HT - 2600 72 3666 3667 # SOLV-1079-TIP3-OH2-OT SOLV-1079-TIP3-H1-HT - 2601 72 3666 3668 # SOLV-1079-TIP3-OH2-OT SOLV-1079-TIP3-H2-HT - 2602 72 3669 3670 # SOLV-1080-TIP3-OH2-OT SOLV-1080-TIP3-H1-HT - 2603 72 3669 3671 # SOLV-1080-TIP3-OH2-OT SOLV-1080-TIP3-H2-HT - 2604 72 3672 3673 # SOLV-1081-TIP3-OH2-OT SOLV-1081-TIP3-H1-HT - 2605 72 3672 3674 # SOLV-1081-TIP3-OH2-OT SOLV-1081-TIP3-H2-HT - 2606 72 3675 3676 # SOLV-1082-TIP3-OH2-OT SOLV-1082-TIP3-H1-HT - 2607 72 3675 3677 # SOLV-1082-TIP3-OH2-OT SOLV-1082-TIP3-H2-HT - 2608 72 3678 3679 # SOLV-1083-TIP3-OH2-OT SOLV-1083-TIP3-H1-HT - 2609 72 3678 3680 # SOLV-1083-TIP3-OH2-OT SOLV-1083-TIP3-H2-HT - 2610 72 3681 3682 # SOLV-1084-TIP3-OH2-OT SOLV-1084-TIP3-H1-HT - 2611 72 3681 3683 # SOLV-1084-TIP3-OH2-OT SOLV-1084-TIP3-H2-HT - 2612 72 3684 3685 # SOLV-1085-TIP3-OH2-OT SOLV-1085-TIP3-H1-HT - 2613 72 3684 3686 # SOLV-1085-TIP3-OH2-OT SOLV-1085-TIP3-H2-HT - 2614 72 3687 3688 # SOLV-1086-TIP3-OH2-OT SOLV-1086-TIP3-H1-HT - 2615 72 3687 3689 # SOLV-1086-TIP3-OH2-OT SOLV-1086-TIP3-H2-HT - 2616 72 3690 3691 # SOLV-1087-TIP3-OH2-OT SOLV-1087-TIP3-H1-HT - 2617 72 3690 3692 # SOLV-1087-TIP3-OH2-OT SOLV-1087-TIP3-H2-HT - 2618 72 3693 3694 # SOLV-1088-TIP3-OH2-OT SOLV-1088-TIP3-H1-HT - 2619 72 3693 3695 # SOLV-1088-TIP3-OH2-OT SOLV-1088-TIP3-H2-HT - 2620 72 3696 3697 # SOLV-1089-TIP3-OH2-OT SOLV-1089-TIP3-H1-HT - 2621 72 3696 3698 # SOLV-1089-TIP3-OH2-OT SOLV-1089-TIP3-H2-HT - 2622 72 3699 3700 # SOLV-1090-TIP3-OH2-OT SOLV-1090-TIP3-H1-HT - 2623 72 3699 3701 # SOLV-1090-TIP3-OH2-OT SOLV-1090-TIP3-H2-HT - 2624 72 3702 3703 # SOLV-1091-TIP3-OH2-OT SOLV-1091-TIP3-H1-HT - 2625 72 3702 3704 # SOLV-1091-TIP3-OH2-OT SOLV-1091-TIP3-H2-HT - 2626 72 3705 3706 # SOLV-1092-TIP3-OH2-OT SOLV-1092-TIP3-H1-HT - 2627 72 3705 3707 # SOLV-1092-TIP3-OH2-OT SOLV-1092-TIP3-H2-HT - 2628 72 3708 3709 # SOLV-1093-TIP3-OH2-OT SOLV-1093-TIP3-H1-HT - 2629 72 3708 3710 # SOLV-1093-TIP3-OH2-OT SOLV-1093-TIP3-H2-HT - 2630 72 3711 3712 # SOLV-1094-TIP3-OH2-OT SOLV-1094-TIP3-H1-HT - 2631 72 3711 3713 # SOLV-1094-TIP3-OH2-OT SOLV-1094-TIP3-H2-HT - 2632 72 3714 3715 # SOLV-1095-TIP3-OH2-OT SOLV-1095-TIP3-H1-HT - 2633 72 3714 3716 # SOLV-1095-TIP3-OH2-OT SOLV-1095-TIP3-H2-HT - 2634 72 3717 3718 # SOLV-1096-TIP3-OH2-OT SOLV-1096-TIP3-H1-HT - 2635 72 3717 3719 # SOLV-1096-TIP3-OH2-OT SOLV-1096-TIP3-H2-HT - 2636 72 3720 3721 # SOLV-1097-TIP3-OH2-OT SOLV-1097-TIP3-H1-HT - 2637 72 3720 3722 # SOLV-1097-TIP3-OH2-OT SOLV-1097-TIP3-H2-HT - 2638 72 3723 3724 # SOLV-1098-TIP3-OH2-OT SOLV-1098-TIP3-H1-HT - 2639 72 3723 3725 # SOLV-1098-TIP3-OH2-OT SOLV-1098-TIP3-H2-HT - 2640 72 3726 3727 # SOLV-1099-TIP3-OH2-OT SOLV-1099-TIP3-H1-HT - 2641 72 3726 3728 # SOLV-1099-TIP3-OH2-OT SOLV-1099-TIP3-H2-HT - 2642 72 3729 3730 # SOLV-1100-TIP3-OH2-OT SOLV-1100-TIP3-H1-HT - 2643 72 3729 3731 # SOLV-1100-TIP3-OH2-OT SOLV-1100-TIP3-H2-HT - 2644 72 3732 3733 # SOLV-1101-TIP3-OH2-OT SOLV-1101-TIP3-H1-HT - 2645 72 3732 3734 # SOLV-1101-TIP3-OH2-OT SOLV-1101-TIP3-H2-HT - 2646 72 3735 3736 # SOLV-1102-TIP3-OH2-OT SOLV-1102-TIP3-H1-HT - 2647 72 3735 3737 # SOLV-1102-TIP3-OH2-OT SOLV-1102-TIP3-H2-HT - 2648 72 3738 3739 # SOLV-1103-TIP3-OH2-OT SOLV-1103-TIP3-H1-HT - 2649 72 3738 3740 # SOLV-1103-TIP3-OH2-OT SOLV-1103-TIP3-H2-HT - 2650 72 3741 3742 # SOLV-1104-TIP3-OH2-OT SOLV-1104-TIP3-H1-HT - 2651 72 3741 3743 # SOLV-1104-TIP3-OH2-OT SOLV-1104-TIP3-H2-HT - 2652 72 3744 3745 # SOLV-1105-TIP3-OH2-OT SOLV-1105-TIP3-H1-HT - 2653 72 3744 3746 # SOLV-1105-TIP3-OH2-OT SOLV-1105-TIP3-H2-HT - 2654 72 3747 3748 # SOLV-1106-TIP3-OH2-OT SOLV-1106-TIP3-H1-HT - 2655 72 3747 3749 # SOLV-1106-TIP3-OH2-OT SOLV-1106-TIP3-H2-HT - 2656 72 3750 3751 # SOLV-1107-TIP3-OH2-OT SOLV-1107-TIP3-H1-HT - 2657 72 3750 3752 # SOLV-1107-TIP3-OH2-OT SOLV-1107-TIP3-H2-HT - 2658 72 3753 3754 # SOLV-1108-TIP3-OH2-OT SOLV-1108-TIP3-H1-HT - 2659 72 3753 3755 # SOLV-1108-TIP3-OH2-OT SOLV-1108-TIP3-H2-HT - 2660 72 3756 3757 # SOLV-1109-TIP3-OH2-OT SOLV-1109-TIP3-H1-HT - 2661 72 3756 3758 # SOLV-1109-TIP3-OH2-OT SOLV-1109-TIP3-H2-HT - 2662 72 3759 3760 # SOLV-1110-TIP3-OH2-OT SOLV-1110-TIP3-H1-HT - 2663 72 3759 3761 # SOLV-1110-TIP3-OH2-OT SOLV-1110-TIP3-H2-HT - 2664 72 3762 3763 # SOLV-1111-TIP3-OH2-OT SOLV-1111-TIP3-H1-HT - 2665 72 3762 3764 # SOLV-1111-TIP3-OH2-OT SOLV-1111-TIP3-H2-HT - 2666 72 3765 3766 # SOLV-1112-TIP3-OH2-OT SOLV-1112-TIP3-H1-HT - 2667 72 3765 3767 # SOLV-1112-TIP3-OH2-OT SOLV-1112-TIP3-H2-HT - 2668 72 3768 3769 # SOLV-1113-TIP3-OH2-OT SOLV-1113-TIP3-H1-HT - 2669 72 3768 3770 # SOLV-1113-TIP3-OH2-OT SOLV-1113-TIP3-H2-HT - 2670 72 3771 3772 # SOLV-1114-TIP3-OH2-OT SOLV-1114-TIP3-H1-HT - 2671 72 3771 3773 # SOLV-1114-TIP3-OH2-OT SOLV-1114-TIP3-H2-HT - 2672 72 3774 3775 # SOLV-1115-TIP3-OH2-OT SOLV-1115-TIP3-H1-HT - 2673 72 3774 3776 # SOLV-1115-TIP3-OH2-OT SOLV-1115-TIP3-H2-HT - 2674 72 3777 3778 # SOLV-1116-TIP3-OH2-OT SOLV-1116-TIP3-H1-HT - 2675 72 3777 3779 # SOLV-1116-TIP3-OH2-OT SOLV-1116-TIP3-H2-HT - 2676 72 3780 3781 # SOLV-1117-TIP3-OH2-OT SOLV-1117-TIP3-H1-HT - 2677 72 3780 3782 # SOLV-1117-TIP3-OH2-OT SOLV-1117-TIP3-H2-HT - 2678 72 3783 3784 # SOLV-1118-TIP3-OH2-OT SOLV-1118-TIP3-H1-HT - 2679 72 3783 3785 # SOLV-1118-TIP3-OH2-OT SOLV-1118-TIP3-H2-HT - 2680 72 3786 3787 # SOLV-1119-TIP3-OH2-OT SOLV-1119-TIP3-H1-HT - 2681 72 3786 3788 # SOLV-1119-TIP3-OH2-OT SOLV-1119-TIP3-H2-HT - 2682 72 3789 3790 # SOLV-1120-TIP3-OH2-OT SOLV-1120-TIP3-H1-HT - 2683 72 3789 3791 # SOLV-1120-TIP3-OH2-OT SOLV-1120-TIP3-H2-HT - 2684 72 3792 3793 # SOLV-1121-TIP3-OH2-OT SOLV-1121-TIP3-H1-HT - 2685 72 3792 3794 # SOLV-1121-TIP3-OH2-OT SOLV-1121-TIP3-H2-HT - 2686 72 3795 3796 # SOLV-1122-TIP3-OH2-OT SOLV-1122-TIP3-H1-HT - 2687 72 3795 3797 # SOLV-1122-TIP3-OH2-OT SOLV-1122-TIP3-H2-HT - 2688 72 3798 3799 # SOLV-1123-TIP3-OH2-OT SOLV-1123-TIP3-H1-HT - 2689 72 3798 3800 # SOLV-1123-TIP3-OH2-OT SOLV-1123-TIP3-H2-HT - 2690 72 3801 3802 # SOLV-1124-TIP3-OH2-OT SOLV-1124-TIP3-H1-HT - 2691 72 3801 3803 # SOLV-1124-TIP3-OH2-OT SOLV-1124-TIP3-H2-HT - 2692 72 3804 3805 # SOLV-1125-TIP3-OH2-OT SOLV-1125-TIP3-H1-HT - 2693 72 3804 3806 # SOLV-1125-TIP3-OH2-OT SOLV-1125-TIP3-H2-HT - 2694 72 3807 3808 # SOLV-1126-TIP3-OH2-OT SOLV-1126-TIP3-H1-HT - 2695 72 3807 3809 # SOLV-1126-TIP3-OH2-OT SOLV-1126-TIP3-H2-HT - 2696 72 3810 3811 # SOLV-1127-TIP3-OH2-OT SOLV-1127-TIP3-H1-HT - 2697 72 3810 3812 # SOLV-1127-TIP3-OH2-OT SOLV-1127-TIP3-H2-HT - 2698 72 3813 3814 # SOLV-1128-TIP3-OH2-OT SOLV-1128-TIP3-H1-HT - 2699 72 3813 3815 # SOLV-1128-TIP3-OH2-OT SOLV-1128-TIP3-H2-HT - 2700 72 3816 3817 # SOLV-1129-TIP3-OH2-OT SOLV-1129-TIP3-H1-HT - 2701 72 3816 3818 # SOLV-1129-TIP3-OH2-OT SOLV-1129-TIP3-H2-HT - 2702 72 3819 3820 # SOLV-1130-TIP3-OH2-OT SOLV-1130-TIP3-H1-HT - 2703 72 3819 3821 # SOLV-1130-TIP3-OH2-OT SOLV-1130-TIP3-H2-HT - 2704 72 3822 3823 # SOLV-1131-TIP3-OH2-OT SOLV-1131-TIP3-H1-HT - 2705 72 3822 3824 # SOLV-1131-TIP3-OH2-OT SOLV-1131-TIP3-H2-HT - 2706 72 3825 3826 # SOLV-1132-TIP3-OH2-OT SOLV-1132-TIP3-H1-HT - 2707 72 3825 3827 # SOLV-1132-TIP3-OH2-OT SOLV-1132-TIP3-H2-HT - 2708 72 3828 3829 # SOLV-1133-TIP3-OH2-OT SOLV-1133-TIP3-H1-HT - 2709 72 3828 3830 # SOLV-1133-TIP3-OH2-OT SOLV-1133-TIP3-H2-HT - 2710 72 3831 3832 # SOLV-1134-TIP3-OH2-OT SOLV-1134-TIP3-H1-HT - 2711 72 3831 3833 # SOLV-1134-TIP3-OH2-OT SOLV-1134-TIP3-H2-HT - 2712 72 3834 3835 # SOLV-1135-TIP3-OH2-OT SOLV-1135-TIP3-H1-HT - 2713 72 3834 3836 # SOLV-1135-TIP3-OH2-OT SOLV-1135-TIP3-H2-HT - 2714 72 3837 3838 # SOLV-1136-TIP3-OH2-OT SOLV-1136-TIP3-H1-HT - 2715 72 3837 3839 # SOLV-1136-TIP3-OH2-OT SOLV-1136-TIP3-H2-HT - 2716 72 3840 3841 # SOLV-1137-TIP3-OH2-OT SOLV-1137-TIP3-H1-HT - 2717 72 3840 3842 # SOLV-1137-TIP3-OH2-OT SOLV-1137-TIP3-H2-HT - 2718 72 3843 3844 # SOLV-1138-TIP3-OH2-OT SOLV-1138-TIP3-H1-HT - 2719 72 3843 3845 # SOLV-1138-TIP3-OH2-OT SOLV-1138-TIP3-H2-HT - 2720 72 3846 3847 # SOLV-1139-TIP3-OH2-OT SOLV-1139-TIP3-H1-HT - 2721 72 3846 3848 # SOLV-1139-TIP3-OH2-OT SOLV-1139-TIP3-H2-HT - 2722 72 3849 3850 # SOLV-1140-TIP3-OH2-OT SOLV-1140-TIP3-H1-HT - 2723 72 3849 3851 # SOLV-1140-TIP3-OH2-OT SOLV-1140-TIP3-H2-HT - 2724 72 3852 3853 # SOLV-1141-TIP3-OH2-OT SOLV-1141-TIP3-H1-HT - 2725 72 3852 3854 # SOLV-1141-TIP3-OH2-OT SOLV-1141-TIP3-H2-HT - 2726 72 3855 3856 # SOLV-1142-TIP3-OH2-OT SOLV-1142-TIP3-H1-HT - 2727 72 3855 3857 # SOLV-1142-TIP3-OH2-OT SOLV-1142-TIP3-H2-HT - 2728 72 3858 3859 # SOLV-1143-TIP3-OH2-OT SOLV-1143-TIP3-H1-HT - 2729 72 3858 3860 # SOLV-1143-TIP3-OH2-OT SOLV-1143-TIP3-H2-HT - 2730 72 3861 3862 # SOLV-1144-TIP3-OH2-OT SOLV-1144-TIP3-H1-HT - 2731 72 3861 3863 # SOLV-1144-TIP3-OH2-OT SOLV-1144-TIP3-H2-HT - 2732 72 3864 3865 # SOLV-1145-TIP3-OH2-OT SOLV-1145-TIP3-H1-HT - 2733 72 3864 3866 # SOLV-1145-TIP3-OH2-OT SOLV-1145-TIP3-H2-HT - 2734 72 3867 3868 # SOLV-1146-TIP3-OH2-OT SOLV-1146-TIP3-H1-HT - 2735 72 3867 3869 # SOLV-1146-TIP3-OH2-OT SOLV-1146-TIP3-H2-HT - 2736 72 3870 3871 # SOLV-1147-TIP3-OH2-OT SOLV-1147-TIP3-H1-HT - 2737 72 3870 3872 # SOLV-1147-TIP3-OH2-OT SOLV-1147-TIP3-H2-HT - 2738 72 3873 3874 # SOLV-1148-TIP3-OH2-OT SOLV-1148-TIP3-H1-HT - 2739 72 3873 3875 # SOLV-1148-TIP3-OH2-OT SOLV-1148-TIP3-H2-HT - 2740 72 3876 3877 # SOLV-1149-TIP3-OH2-OT SOLV-1149-TIP3-H1-HT - 2741 72 3876 3878 # SOLV-1149-TIP3-OH2-OT SOLV-1149-TIP3-H2-HT - 2742 72 3879 3880 # SOLV-1150-TIP3-OH2-OT SOLV-1150-TIP3-H1-HT - 2743 72 3879 3881 # SOLV-1150-TIP3-OH2-OT SOLV-1150-TIP3-H2-HT - 2744 72 3882 3883 # SOLV-1151-TIP3-OH2-OT SOLV-1151-TIP3-H1-HT - 2745 72 3882 3884 # SOLV-1151-TIP3-OH2-OT SOLV-1151-TIP3-H2-HT - 2746 72 3885 3886 # SOLV-1152-TIP3-OH2-OT SOLV-1152-TIP3-H1-HT - 2747 72 3885 3887 # SOLV-1152-TIP3-OH2-OT SOLV-1152-TIP3-H2-HT - 2748 72 3888 3889 # SOLV-1153-TIP3-OH2-OT SOLV-1153-TIP3-H1-HT - 2749 72 3888 3890 # SOLV-1153-TIP3-OH2-OT SOLV-1153-TIP3-H2-HT - 2750 72 3891 3892 # SOLV-1154-TIP3-OH2-OT SOLV-1154-TIP3-H1-HT - 2751 72 3891 3893 # SOLV-1154-TIP3-OH2-OT SOLV-1154-TIP3-H2-HT - 2752 72 3894 3895 # SOLV-1155-TIP3-OH2-OT SOLV-1155-TIP3-H1-HT - 2753 72 3894 3896 # SOLV-1155-TIP3-OH2-OT SOLV-1155-TIP3-H2-HT - 2754 72 3897 3898 # SOLV-1156-TIP3-OH2-OT SOLV-1156-TIP3-H1-HT - 2755 72 3897 3899 # SOLV-1156-TIP3-OH2-OT SOLV-1156-TIP3-H2-HT - 2756 72 3900 3901 # SOLV-1157-TIP3-OH2-OT SOLV-1157-TIP3-H1-HT - 2757 72 3900 3902 # SOLV-1157-TIP3-OH2-OT SOLV-1157-TIP3-H2-HT - 2758 72 3903 3904 # SOLV-1158-TIP3-OH2-OT SOLV-1158-TIP3-H1-HT - 2759 72 3903 3905 # SOLV-1158-TIP3-OH2-OT SOLV-1158-TIP3-H2-HT - 2760 72 3906 3907 # SOLV-1159-TIP3-OH2-OT SOLV-1159-TIP3-H1-HT - 2761 72 3906 3908 # SOLV-1159-TIP3-OH2-OT SOLV-1159-TIP3-H2-HT - 2762 72 3909 3910 # SOLV-1160-TIP3-OH2-OT SOLV-1160-TIP3-H1-HT - 2763 72 3909 3911 # SOLV-1160-TIP3-OH2-OT SOLV-1160-TIP3-H2-HT - 2764 72 3912 3913 # SOLV-1161-TIP3-OH2-OT SOLV-1161-TIP3-H1-HT - 2765 72 3912 3914 # SOLV-1161-TIP3-OH2-OT SOLV-1161-TIP3-H2-HT - 2766 72 3915 3916 # SOLV-1162-TIP3-OH2-OT SOLV-1162-TIP3-H1-HT - 2767 72 3915 3917 # SOLV-1162-TIP3-OH2-OT SOLV-1162-TIP3-H2-HT - 2768 72 3918 3919 # SOLV-1163-TIP3-OH2-OT SOLV-1163-TIP3-H1-HT - 2769 72 3918 3920 # SOLV-1163-TIP3-OH2-OT SOLV-1163-TIP3-H2-HT - 2770 72 3921 3922 # SOLV-1164-TIP3-OH2-OT SOLV-1164-TIP3-H1-HT - 2771 72 3921 3923 # SOLV-1164-TIP3-OH2-OT SOLV-1164-TIP3-H2-HT - 2772 72 3924 3925 # SOLV-1165-TIP3-OH2-OT SOLV-1165-TIP3-H1-HT - 2773 72 3924 3926 # SOLV-1165-TIP3-OH2-OT SOLV-1165-TIP3-H2-HT - 2774 72 3927 3928 # SOLV-1166-TIP3-OH2-OT SOLV-1166-TIP3-H1-HT - 2775 72 3927 3929 # SOLV-1166-TIP3-OH2-OT SOLV-1166-TIP3-H2-HT - 2776 72 3930 3931 # SOLV-1167-TIP3-OH2-OT SOLV-1167-TIP3-H1-HT - 2777 72 3930 3932 # SOLV-1167-TIP3-OH2-OT SOLV-1167-TIP3-H2-HT - 2778 72 3933 3934 # SOLV-1168-TIP3-OH2-OT SOLV-1168-TIP3-H1-HT - 2779 72 3933 3935 # SOLV-1168-TIP3-OH2-OT SOLV-1168-TIP3-H2-HT - 2780 72 3936 3937 # SOLV-1169-TIP3-OH2-OT SOLV-1169-TIP3-H1-HT - 2781 72 3936 3938 # SOLV-1169-TIP3-OH2-OT SOLV-1169-TIP3-H2-HT - 2782 72 3939 3940 # SOLV-1170-TIP3-OH2-OT SOLV-1170-TIP3-H1-HT - 2783 72 3939 3941 # SOLV-1170-TIP3-OH2-OT SOLV-1170-TIP3-H2-HT - 2784 72 3942 3943 # SOLV-1171-TIP3-OH2-OT SOLV-1171-TIP3-H1-HT - 2785 72 3942 3944 # SOLV-1171-TIP3-OH2-OT SOLV-1171-TIP3-H2-HT - 2786 72 3945 3946 # SOLV-1172-TIP3-OH2-OT SOLV-1172-TIP3-H1-HT - 2787 72 3945 3947 # SOLV-1172-TIP3-OH2-OT SOLV-1172-TIP3-H2-HT - 2788 72 3948 3949 # SOLV-1173-TIP3-OH2-OT SOLV-1173-TIP3-H1-HT - 2789 72 3948 3950 # SOLV-1173-TIP3-OH2-OT SOLV-1173-TIP3-H2-HT - 2790 72 3951 3952 # SOLV-1174-TIP3-OH2-OT SOLV-1174-TIP3-H1-HT - 2791 72 3951 3953 # SOLV-1174-TIP3-OH2-OT SOLV-1174-TIP3-H2-HT - 2792 72 3954 3955 # SOLV-1175-TIP3-OH2-OT SOLV-1175-TIP3-H1-HT - 2793 72 3954 3956 # SOLV-1175-TIP3-OH2-OT SOLV-1175-TIP3-H2-HT - 2794 72 3957 3958 # SOLV-1176-TIP3-OH2-OT SOLV-1176-TIP3-H1-HT - 2795 72 3957 3959 # SOLV-1176-TIP3-OH2-OT SOLV-1176-TIP3-H2-HT - 2796 72 3960 3961 # SOLV-1177-TIP3-OH2-OT SOLV-1177-TIP3-H1-HT - 2797 72 3960 3962 # SOLV-1177-TIP3-OH2-OT SOLV-1177-TIP3-H2-HT - 2798 72 3963 3964 # SOLV-1178-TIP3-OH2-OT SOLV-1178-TIP3-H1-HT - 2799 72 3963 3965 # SOLV-1178-TIP3-OH2-OT SOLV-1178-TIP3-H2-HT - 2800 72 3966 3967 # SOLV-1179-TIP3-OH2-OT SOLV-1179-TIP3-H1-HT - 2801 72 3966 3968 # SOLV-1179-TIP3-OH2-OT SOLV-1179-TIP3-H2-HT - 2802 72 3969 3970 # SOLV-1180-TIP3-OH2-OT SOLV-1180-TIP3-H1-HT - 2803 72 3969 3971 # SOLV-1180-TIP3-OH2-OT SOLV-1180-TIP3-H2-HT - 2804 72 3972 3973 # SOLV-1181-TIP3-OH2-OT SOLV-1181-TIP3-H1-HT - 2805 72 3972 3974 # SOLV-1181-TIP3-OH2-OT SOLV-1181-TIP3-H2-HT - 2806 72 3975 3976 # SOLV-1182-TIP3-OH2-OT SOLV-1182-TIP3-H1-HT - 2807 72 3975 3977 # SOLV-1182-TIP3-OH2-OT SOLV-1182-TIP3-H2-HT - 2808 72 3978 3979 # SOLV-1183-TIP3-OH2-OT SOLV-1183-TIP3-H1-HT - 2809 72 3978 3980 # SOLV-1183-TIP3-OH2-OT SOLV-1183-TIP3-H2-HT - 2810 72 3981 3982 # SOLV-1184-TIP3-OH2-OT SOLV-1184-TIP3-H1-HT - 2811 72 3981 3983 # SOLV-1184-TIP3-OH2-OT SOLV-1184-TIP3-H2-HT - 2812 72 3984 3985 # SOLV-1185-TIP3-OH2-OT SOLV-1185-TIP3-H1-HT - 2813 72 3984 3986 # SOLV-1185-TIP3-OH2-OT SOLV-1185-TIP3-H2-HT - 2814 72 3987 3988 # SOLV-1186-TIP3-OH2-OT SOLV-1186-TIP3-H1-HT - 2815 72 3987 3989 # SOLV-1186-TIP3-OH2-OT SOLV-1186-TIP3-H2-HT - 2816 72 3990 3991 # SOLV-1187-TIP3-OH2-OT SOLV-1187-TIP3-H1-HT - 2817 72 3990 3992 # SOLV-1187-TIP3-OH2-OT SOLV-1187-TIP3-H2-HT - 2818 72 3993 3994 # SOLV-1188-TIP3-OH2-OT SOLV-1188-TIP3-H1-HT - 2819 72 3993 3995 # SOLV-1188-TIP3-OH2-OT SOLV-1188-TIP3-H2-HT - 2820 72 3996 3997 # SOLV-1189-TIP3-OH2-OT SOLV-1189-TIP3-H1-HT - 2821 72 3996 3998 # SOLV-1189-TIP3-OH2-OT SOLV-1189-TIP3-H2-HT - 2822 72 3999 4000 # SOLV-1190-TIP3-OH2-OT SOLV-1190-TIP3-H1-HT - 2823 72 3999 4001 # SOLV-1190-TIP3-OH2-OT SOLV-1190-TIP3-H2-HT - 2824 72 4002 4003 # SOLV-1191-TIP3-OH2-OT SOLV-1191-TIP3-H1-HT - 2825 72 4002 4004 # SOLV-1191-TIP3-OH2-OT SOLV-1191-TIP3-H2-HT - 2826 72 4005 4006 # SOLV-1192-TIP3-OH2-OT SOLV-1192-TIP3-H1-HT - 2827 72 4005 4007 # SOLV-1192-TIP3-OH2-OT SOLV-1192-TIP3-H2-HT - 2828 72 4008 4009 # SOLV-1193-TIP3-OH2-OT SOLV-1193-TIP3-H1-HT - 2829 72 4008 4010 # SOLV-1193-TIP3-OH2-OT SOLV-1193-TIP3-H2-HT - 2830 72 4011 4012 # SOLV-1194-TIP3-OH2-OT SOLV-1194-TIP3-H1-HT - 2831 72 4011 4013 # SOLV-1194-TIP3-OH2-OT SOLV-1194-TIP3-H2-HT - 2832 72 4014 4015 # SOLV-1195-TIP3-OH2-OT SOLV-1195-TIP3-H1-HT - 2833 72 4014 4016 # SOLV-1195-TIP3-OH2-OT SOLV-1195-TIP3-H2-HT - 2834 72 4017 4018 # SOLV-1196-TIP3-OH2-OT SOLV-1196-TIP3-H1-HT - 2835 72 4017 4019 # SOLV-1196-TIP3-OH2-OT SOLV-1196-TIP3-H2-HT - 2836 72 4020 4021 # SOLV-1197-TIP3-OH2-OT SOLV-1197-TIP3-H1-HT - 2837 72 4020 4022 # SOLV-1197-TIP3-OH2-OT SOLV-1197-TIP3-H2-HT - 2838 72 4023 4024 # SOLV-1198-TIP3-OH2-OT SOLV-1198-TIP3-H1-HT - 2839 72 4023 4025 # SOLV-1198-TIP3-OH2-OT SOLV-1198-TIP3-H2-HT - 2840 72 4026 4027 # SOLV-1199-TIP3-OH2-OT SOLV-1199-TIP3-H1-HT - 2841 72 4026 4028 # SOLV-1199-TIP3-OH2-OT SOLV-1199-TIP3-H2-HT - 2842 72 4029 4030 # SOLV-1200-TIP3-OH2-OT SOLV-1200-TIP3-H1-HT - 2843 72 4029 4031 # SOLV-1200-TIP3-OH2-OT SOLV-1200-TIP3-H2-HT - 2844 72 4032 4033 # SOLV-1201-TIP3-OH2-OT SOLV-1201-TIP3-H1-HT - 2845 72 4032 4034 # SOLV-1201-TIP3-OH2-OT SOLV-1201-TIP3-H2-HT - 2846 72 4035 4036 # SOLV-1202-TIP3-OH2-OT SOLV-1202-TIP3-H1-HT - 2847 72 4035 4037 # SOLV-1202-TIP3-OH2-OT SOLV-1202-TIP3-H2-HT - 2848 72 4038 4039 # SOLV-1203-TIP3-OH2-OT SOLV-1203-TIP3-H1-HT - 2849 72 4038 4040 # SOLV-1203-TIP3-OH2-OT SOLV-1203-TIP3-H2-HT - 2850 72 4041 4042 # SOLV-1204-TIP3-OH2-OT SOLV-1204-TIP3-H1-HT - 2851 72 4041 4043 # SOLV-1204-TIP3-OH2-OT SOLV-1204-TIP3-H2-HT - 2852 72 4044 4045 # SOLV-1205-TIP3-OH2-OT SOLV-1205-TIP3-H1-HT - 2853 72 4044 4046 # SOLV-1205-TIP3-OH2-OT SOLV-1205-TIP3-H2-HT - 2854 72 4047 4048 # SOLV-1206-TIP3-OH2-OT SOLV-1206-TIP3-H1-HT - 2855 72 4047 4049 # SOLV-1206-TIP3-OH2-OT SOLV-1206-TIP3-H2-HT - 2856 72 4050 4051 # SOLV-1207-TIP3-OH2-OT SOLV-1207-TIP3-H1-HT - 2857 72 4050 4052 # SOLV-1207-TIP3-OH2-OT SOLV-1207-TIP3-H2-HT - 2858 72 4053 4054 # SOLV-1208-TIP3-OH2-OT SOLV-1208-TIP3-H1-HT - 2859 72 4053 4055 # SOLV-1208-TIP3-OH2-OT SOLV-1208-TIP3-H2-HT - 2860 72 4056 4057 # SOLV-1209-TIP3-OH2-OT SOLV-1209-TIP3-H1-HT - 2861 72 4056 4058 # SOLV-1209-TIP3-OH2-OT SOLV-1209-TIP3-H2-HT - 2862 72 4059 4060 # SOLV-1210-TIP3-OH2-OT SOLV-1210-TIP3-H1-HT - 2863 72 4059 4061 # SOLV-1210-TIP3-OH2-OT SOLV-1210-TIP3-H2-HT - 2864 72 4062 4063 # SOLV-1211-TIP3-OH2-OT SOLV-1211-TIP3-H1-HT - 2865 72 4062 4064 # SOLV-1211-TIP3-OH2-OT SOLV-1211-TIP3-H2-HT - 2866 72 4065 4066 # SOLV-1212-TIP3-OH2-OT SOLV-1212-TIP3-H1-HT - 2867 72 4065 4067 # SOLV-1212-TIP3-OH2-OT SOLV-1212-TIP3-H2-HT - 2868 72 4068 4069 # SOLV-1213-TIP3-OH2-OT SOLV-1213-TIP3-H1-HT - 2869 72 4068 4070 # SOLV-1213-TIP3-OH2-OT SOLV-1213-TIP3-H2-HT - 2870 72 4071 4072 # SOLV-1214-TIP3-OH2-OT SOLV-1214-TIP3-H1-HT - 2871 72 4071 4073 # SOLV-1214-TIP3-OH2-OT SOLV-1214-TIP3-H2-HT - 2872 72 4074 4075 # SOLV-1215-TIP3-OH2-OT SOLV-1215-TIP3-H1-HT - 2873 72 4074 4076 # SOLV-1215-TIP3-OH2-OT SOLV-1215-TIP3-H2-HT - 2874 72 4077 4078 # SOLV-1216-TIP3-OH2-OT SOLV-1216-TIP3-H1-HT - 2875 72 4077 4079 # SOLV-1216-TIP3-OH2-OT SOLV-1216-TIP3-H2-HT - 2876 72 4080 4081 # SOLV-1217-TIP3-OH2-OT SOLV-1217-TIP3-H1-HT - 2877 72 4080 4082 # SOLV-1217-TIP3-OH2-OT SOLV-1217-TIP3-H2-HT - 2878 72 4083 4084 # SOLV-1218-TIP3-OH2-OT SOLV-1218-TIP3-H1-HT - 2879 72 4083 4085 # SOLV-1218-TIP3-OH2-OT SOLV-1218-TIP3-H2-HT - 2880 72 4086 4087 # SOLV-1219-TIP3-OH2-OT SOLV-1219-TIP3-H1-HT - 2881 72 4086 4088 # SOLV-1219-TIP3-OH2-OT SOLV-1219-TIP3-H2-HT - 2882 72 4089 4090 # SOLV-1220-TIP3-OH2-OT SOLV-1220-TIP3-H1-HT - 2883 72 4089 4091 # SOLV-1220-TIP3-OH2-OT SOLV-1220-TIP3-H2-HT - 2884 72 4092 4093 # SOLV-1221-TIP3-OH2-OT SOLV-1221-TIP3-H1-HT - 2885 72 4092 4094 # SOLV-1221-TIP3-OH2-OT SOLV-1221-TIP3-H2-HT - 2886 72 4095 4096 # SOLV-1222-TIP3-OH2-OT SOLV-1222-TIP3-H1-HT - 2887 72 4095 4097 # SOLV-1222-TIP3-OH2-OT SOLV-1222-TIP3-H2-HT - 2888 72 4098 4099 # SOLV-1223-TIP3-OH2-OT SOLV-1223-TIP3-H1-HT - 2889 72 4098 4100 # SOLV-1223-TIP3-OH2-OT SOLV-1223-TIP3-H2-HT - 2890 72 4101 4102 # SOLV-1224-TIP3-OH2-OT SOLV-1224-TIP3-H1-HT - 2891 72 4101 4103 # SOLV-1224-TIP3-OH2-OT SOLV-1224-TIP3-H2-HT - 2892 72 4104 4105 # SOLV-1225-TIP3-OH2-OT SOLV-1225-TIP3-H1-HT - 2893 72 4104 4106 # SOLV-1225-TIP3-OH2-OT SOLV-1225-TIP3-H2-HT - 2894 72 4107 4108 # SOLV-1226-TIP3-OH2-OT SOLV-1226-TIP3-H1-HT - 2895 72 4107 4109 # SOLV-1226-TIP3-OH2-OT SOLV-1226-TIP3-H2-HT - 2896 72 4110 4111 # SOLV-1227-TIP3-OH2-OT SOLV-1227-TIP3-H1-HT - 2897 72 4110 4112 # SOLV-1227-TIP3-OH2-OT SOLV-1227-TIP3-H2-HT - 2898 72 4113 4114 # SOLV-1228-TIP3-OH2-OT SOLV-1228-TIP3-H1-HT - 2899 72 4113 4115 # SOLV-1228-TIP3-OH2-OT SOLV-1228-TIP3-H2-HT - 2900 72 4116 4117 # SOLV-1229-TIP3-OH2-OT SOLV-1229-TIP3-H1-HT - 2901 72 4116 4118 # SOLV-1229-TIP3-OH2-OT SOLV-1229-TIP3-H2-HT - 2902 72 4119 4120 # SOLV-1230-TIP3-OH2-OT SOLV-1230-TIP3-H1-HT - 2903 72 4119 4121 # SOLV-1230-TIP3-OH2-OT SOLV-1230-TIP3-H2-HT - 2904 72 4122 4123 # SOLV-1231-TIP3-OH2-OT SOLV-1231-TIP3-H1-HT - 2905 72 4122 4124 # SOLV-1231-TIP3-OH2-OT SOLV-1231-TIP3-H2-HT - 2906 72 4125 4126 # SOLV-1232-TIP3-OH2-OT SOLV-1232-TIP3-H1-HT - 2907 72 4125 4127 # SOLV-1232-TIP3-OH2-OT SOLV-1232-TIP3-H2-HT - 2908 72 4128 4129 # SOLV-1233-TIP3-OH2-OT SOLV-1233-TIP3-H1-HT - 2909 72 4128 4130 # SOLV-1233-TIP3-OH2-OT SOLV-1233-TIP3-H2-HT - 2910 72 4131 4132 # SOLV-1234-TIP3-OH2-OT SOLV-1234-TIP3-H1-HT - 2911 72 4131 4133 # SOLV-1234-TIP3-OH2-OT SOLV-1234-TIP3-H2-HT - 2912 72 4134 4135 # SOLV-1235-TIP3-OH2-OT SOLV-1235-TIP3-H1-HT - 2913 72 4134 4136 # SOLV-1235-TIP3-OH2-OT SOLV-1235-TIP3-H2-HT - 2914 72 4137 4138 # SOLV-1236-TIP3-OH2-OT SOLV-1236-TIP3-H1-HT - 2915 72 4137 4139 # SOLV-1236-TIP3-OH2-OT SOLV-1236-TIP3-H2-HT - 2916 72 4140 4141 # SOLV-1237-TIP3-OH2-OT SOLV-1237-TIP3-H1-HT - 2917 72 4140 4142 # SOLV-1237-TIP3-OH2-OT SOLV-1237-TIP3-H2-HT - 2918 72 4143 4144 # SOLV-1238-TIP3-OH2-OT SOLV-1238-TIP3-H1-HT - 2919 72 4143 4145 # SOLV-1238-TIP3-OH2-OT SOLV-1238-TIP3-H2-HT - 2920 72 4146 4147 # SOLV-1239-TIP3-OH2-OT SOLV-1239-TIP3-H1-HT - 2921 72 4146 4148 # SOLV-1239-TIP3-OH2-OT SOLV-1239-TIP3-H2-HT - 2922 72 4149 4150 # SOLV-1240-TIP3-OH2-OT SOLV-1240-TIP3-H1-HT - 2923 72 4149 4151 # SOLV-1240-TIP3-OH2-OT SOLV-1240-TIP3-H2-HT - 2924 72 4152 4153 # SOLV-1241-TIP3-OH2-OT SOLV-1241-TIP3-H1-HT - 2925 72 4152 4154 # SOLV-1241-TIP3-OH2-OT SOLV-1241-TIP3-H2-HT - 2926 72 4155 4156 # SOLV-1242-TIP3-OH2-OT SOLV-1242-TIP3-H1-HT - 2927 72 4155 4157 # SOLV-1242-TIP3-OH2-OT SOLV-1242-TIP3-H2-HT - 2928 72 4158 4159 # SOLV-1243-TIP3-OH2-OT SOLV-1243-TIP3-H1-HT - 2929 72 4158 4160 # SOLV-1243-TIP3-OH2-OT SOLV-1243-TIP3-H2-HT - 2930 72 4161 4162 # SOLV-1244-TIP3-OH2-OT SOLV-1244-TIP3-H1-HT - 2931 72 4161 4163 # SOLV-1244-TIP3-OH2-OT SOLV-1244-TIP3-H2-HT - 2932 72 4164 4165 # SOLV-1245-TIP3-OH2-OT SOLV-1245-TIP3-H1-HT - 2933 72 4164 4166 # SOLV-1245-TIP3-OH2-OT SOLV-1245-TIP3-H2-HT - 2934 72 4167 4168 # SOLV-1246-TIP3-OH2-OT SOLV-1246-TIP3-H1-HT - 2935 72 4167 4169 # SOLV-1246-TIP3-OH2-OT SOLV-1246-TIP3-H2-HT - 2936 72 4170 4171 # SOLV-1247-TIP3-OH2-OT SOLV-1247-TIP3-H1-HT - 2937 72 4170 4172 # SOLV-1247-TIP3-OH2-OT SOLV-1247-TIP3-H2-HT - 2938 72 4173 4174 # SOLV-1248-TIP3-OH2-OT SOLV-1248-TIP3-H1-HT - 2939 72 4173 4175 # SOLV-1248-TIP3-OH2-OT SOLV-1248-TIP3-H2-HT - 2940 72 4176 4177 # SOLV-1249-TIP3-OH2-OT SOLV-1249-TIP3-H1-HT - 2941 72 4176 4178 # SOLV-1249-TIP3-OH2-OT SOLV-1249-TIP3-H2-HT - 2942 72 4179 4180 # SOLV-1250-TIP3-OH2-OT SOLV-1250-TIP3-H1-HT - 2943 72 4179 4181 # SOLV-1250-TIP3-OH2-OT SOLV-1250-TIP3-H2-HT - 2944 72 4182 4183 # SOLV-1251-TIP3-OH2-OT SOLV-1251-TIP3-H1-HT - 2945 72 4182 4184 # SOLV-1251-TIP3-OH2-OT SOLV-1251-TIP3-H2-HT - 2946 72 4185 4186 # SOLV-1252-TIP3-OH2-OT SOLV-1252-TIP3-H1-HT - 2947 72 4185 4187 # SOLV-1252-TIP3-OH2-OT SOLV-1252-TIP3-H2-HT - 2948 72 4188 4189 # SOLV-1253-TIP3-OH2-OT SOLV-1253-TIP3-H1-HT - 2949 72 4188 4190 # SOLV-1253-TIP3-OH2-OT SOLV-1253-TIP3-H2-HT - 2950 72 4191 4192 # SOLV-1254-TIP3-OH2-OT SOLV-1254-TIP3-H1-HT - 2951 72 4191 4193 # SOLV-1254-TIP3-OH2-OT SOLV-1254-TIP3-H2-HT - 2952 72 4194 4195 # SOLV-1255-TIP3-OH2-OT SOLV-1255-TIP3-H1-HT - 2953 72 4194 4196 # SOLV-1255-TIP3-OH2-OT SOLV-1255-TIP3-H2-HT - 2954 72 4197 4198 # SOLV-1256-TIP3-OH2-OT SOLV-1256-TIP3-H1-HT - 2955 72 4197 4199 # SOLV-1256-TIP3-OH2-OT SOLV-1256-TIP3-H2-HT - 2956 72 4200 4201 # SOLV-1257-TIP3-OH2-OT SOLV-1257-TIP3-H1-HT - 2957 72 4200 4202 # SOLV-1257-TIP3-OH2-OT SOLV-1257-TIP3-H2-HT - 2958 72 4203 4204 # SOLV-1258-TIP3-OH2-OT SOLV-1258-TIP3-H1-HT - 2959 72 4203 4205 # SOLV-1258-TIP3-OH2-OT SOLV-1258-TIP3-H2-HT - 2960 72 4206 4207 # SOLV-1259-TIP3-OH2-OT SOLV-1259-TIP3-H1-HT - 2961 72 4206 4208 # SOLV-1259-TIP3-OH2-OT SOLV-1259-TIP3-H2-HT - 2962 72 4209 4210 # SOLV-1260-TIP3-OH2-OT SOLV-1260-TIP3-H1-HT - 2963 72 4209 4211 # SOLV-1260-TIP3-OH2-OT SOLV-1260-TIP3-H2-HT - 2964 72 4212 4213 # SOLV-1261-TIP3-OH2-OT SOLV-1261-TIP3-H1-HT - 2965 72 4212 4214 # SOLV-1261-TIP3-OH2-OT SOLV-1261-TIP3-H2-HT - 2966 72 4215 4216 # SOLV-1262-TIP3-OH2-OT SOLV-1262-TIP3-H1-HT - 2967 72 4215 4217 # SOLV-1262-TIP3-OH2-OT SOLV-1262-TIP3-H2-HT - 2968 72 4218 4219 # SOLV-1263-TIP3-OH2-OT SOLV-1263-TIP3-H1-HT - 2969 72 4218 4220 # SOLV-1263-TIP3-OH2-OT SOLV-1263-TIP3-H2-HT - 2970 72 4221 4222 # SOLV-1264-TIP3-OH2-OT SOLV-1264-TIP3-H1-HT - 2971 72 4221 4223 # SOLV-1264-TIP3-OH2-OT SOLV-1264-TIP3-H2-HT - 2972 72 4224 4225 # SOLV-1265-TIP3-OH2-OT SOLV-1265-TIP3-H1-HT - 2973 72 4224 4226 # SOLV-1265-TIP3-OH2-OT SOLV-1265-TIP3-H2-HT - 2974 72 4227 4228 # SOLV-1266-TIP3-OH2-OT SOLV-1266-TIP3-H1-HT - 2975 72 4227 4229 # SOLV-1266-TIP3-OH2-OT SOLV-1266-TIP3-H2-HT - 2976 72 4230 4231 # SOLV-1267-TIP3-OH2-OT SOLV-1267-TIP3-H1-HT - 2977 72 4230 4232 # SOLV-1267-TIP3-OH2-OT SOLV-1267-TIP3-H2-HT - 2978 72 4233 4234 # SOLV-1268-TIP3-OH2-OT SOLV-1268-TIP3-H1-HT - 2979 72 4233 4235 # SOLV-1268-TIP3-OH2-OT SOLV-1268-TIP3-H2-HT - 2980 72 4236 4237 # SOLV-1269-TIP3-OH2-OT SOLV-1269-TIP3-H1-HT - 2981 72 4236 4238 # SOLV-1269-TIP3-OH2-OT SOLV-1269-TIP3-H2-HT - 2982 72 4239 4240 # SOLV-1270-TIP3-OH2-OT SOLV-1270-TIP3-H1-HT - 2983 72 4239 4241 # SOLV-1270-TIP3-OH2-OT SOLV-1270-TIP3-H2-HT - 2984 72 4242 4243 # SOLV-1271-TIP3-OH2-OT SOLV-1271-TIP3-H1-HT - 2985 72 4242 4244 # SOLV-1271-TIP3-OH2-OT SOLV-1271-TIP3-H2-HT - 2986 72 4245 4246 # SOLV-1272-TIP3-OH2-OT SOLV-1272-TIP3-H1-HT - 2987 72 4245 4247 # SOLV-1272-TIP3-OH2-OT SOLV-1272-TIP3-H2-HT - 2988 72 4248 4249 # SOLV-1273-TIP3-OH2-OT SOLV-1273-TIP3-H1-HT - 2989 72 4248 4250 # SOLV-1273-TIP3-OH2-OT SOLV-1273-TIP3-H2-HT - 2990 72 4251 4252 # SOLV-1274-TIP3-OH2-OT SOLV-1274-TIP3-H1-HT - 2991 72 4251 4253 # SOLV-1274-TIP3-OH2-OT SOLV-1274-TIP3-H2-HT - 2992 72 4254 4255 # SOLV-1275-TIP3-OH2-OT SOLV-1275-TIP3-H1-HT - 2993 72 4254 4256 # SOLV-1275-TIP3-OH2-OT SOLV-1275-TIP3-H2-HT - 2994 72 4257 4258 # SOLV-1276-TIP3-OH2-OT SOLV-1276-TIP3-H1-HT - 2995 72 4257 4259 # SOLV-1276-TIP3-OH2-OT SOLV-1276-TIP3-H2-HT - 2996 72 4260 4261 # SOLV-1277-TIP3-OH2-OT SOLV-1277-TIP3-H1-HT - 2997 72 4260 4262 # SOLV-1277-TIP3-OH2-OT SOLV-1277-TIP3-H2-HT - 2998 72 4263 4264 # SOLV-1278-TIP3-OH2-OT SOLV-1278-TIP3-H1-HT - 2999 72 4263 4265 # SOLV-1278-TIP3-OH2-OT SOLV-1278-TIP3-H2-HT - 3000 72 4266 4267 # SOLV-1279-TIP3-OH2-OT SOLV-1279-TIP3-H1-HT - 3001 72 4266 4268 # SOLV-1279-TIP3-OH2-OT SOLV-1279-TIP3-H2-HT - 3002 72 4269 4270 # SOLV-1280-TIP3-OH2-OT SOLV-1280-TIP3-H1-HT - 3003 72 4269 4271 # SOLV-1280-TIP3-OH2-OT SOLV-1280-TIP3-H2-HT - 3004 72 4272 4273 # SOLV-1281-TIP3-OH2-OT SOLV-1281-TIP3-H1-HT - 3005 72 4272 4274 # SOLV-1281-TIP3-OH2-OT SOLV-1281-TIP3-H2-HT - 3006 72 4275 4276 # SOLV-1282-TIP3-OH2-OT SOLV-1282-TIP3-H1-HT - 3007 72 4275 4277 # SOLV-1282-TIP3-OH2-OT SOLV-1282-TIP3-H2-HT - 3008 72 4278 4279 # SOLV-1283-TIP3-OH2-OT SOLV-1283-TIP3-H1-HT - 3009 72 4278 4280 # SOLV-1283-TIP3-OH2-OT SOLV-1283-TIP3-H2-HT - 3010 72 4281 4282 # SOLV-1284-TIP3-OH2-OT SOLV-1284-TIP3-H1-HT - 3011 72 4281 4283 # SOLV-1284-TIP3-OH2-OT SOLV-1284-TIP3-H2-HT - 3012 72 4284 4285 # SOLV-1285-TIP3-OH2-OT SOLV-1285-TIP3-H1-HT - 3013 72 4284 4286 # SOLV-1285-TIP3-OH2-OT SOLV-1285-TIP3-H2-HT - 3014 72 4287 4288 # SOLV-1286-TIP3-OH2-OT SOLV-1286-TIP3-H1-HT - 3015 72 4287 4289 # SOLV-1286-TIP3-OH2-OT SOLV-1286-TIP3-H2-HT - 3016 72 4290 4291 # SOLV-1287-TIP3-OH2-OT SOLV-1287-TIP3-H1-HT - 3017 72 4290 4292 # SOLV-1287-TIP3-OH2-OT SOLV-1287-TIP3-H2-HT - 3018 72 4293 4294 # SOLV-1288-TIP3-OH2-OT SOLV-1288-TIP3-H1-HT - 3019 72 4293 4295 # SOLV-1288-TIP3-OH2-OT SOLV-1288-TIP3-H2-HT - 3020 72 4296 4297 # SOLV-1289-TIP3-OH2-OT SOLV-1289-TIP3-H1-HT - 3021 72 4296 4298 # SOLV-1289-TIP3-OH2-OT SOLV-1289-TIP3-H2-HT - 3022 72 4299 4300 # SOLV-1290-TIP3-OH2-OT SOLV-1290-TIP3-H1-HT - 3023 72 4299 4301 # SOLV-1290-TIP3-OH2-OT SOLV-1290-TIP3-H2-HT - 3024 72 4302 4303 # SOLV-1291-TIP3-OH2-OT SOLV-1291-TIP3-H1-HT - 3025 72 4302 4304 # SOLV-1291-TIP3-OH2-OT SOLV-1291-TIP3-H2-HT - 3026 72 4305 4306 # SOLV-1292-TIP3-OH2-OT SOLV-1292-TIP3-H1-HT - 3027 72 4305 4307 # SOLV-1292-TIP3-OH2-OT SOLV-1292-TIP3-H2-HT - 3028 72 4308 4309 # SOLV-1293-TIP3-OH2-OT SOLV-1293-TIP3-H1-HT - 3029 72 4308 4310 # SOLV-1293-TIP3-OH2-OT SOLV-1293-TIP3-H2-HT - 3030 72 4311 4312 # SOLV-1294-TIP3-OH2-OT SOLV-1294-TIP3-H1-HT - 3031 72 4311 4313 # SOLV-1294-TIP3-OH2-OT SOLV-1294-TIP3-H2-HT - 3032 72 4314 4315 # SOLV-1295-TIP3-OH2-OT SOLV-1295-TIP3-H1-HT - 3033 72 4314 4316 # SOLV-1295-TIP3-OH2-OT SOLV-1295-TIP3-H2-HT - 3034 72 4317 4318 # SOLV-1296-TIP3-OH2-OT SOLV-1296-TIP3-H1-HT - 3035 72 4317 4319 # SOLV-1296-TIP3-OH2-OT SOLV-1296-TIP3-H2-HT - 3036 72 4320 4321 # SOLV-1297-TIP3-OH2-OT SOLV-1297-TIP3-H1-HT - 3037 72 4320 4322 # SOLV-1297-TIP3-OH2-OT SOLV-1297-TIP3-H2-HT - 3038 72 4323 4324 # SOLV-1298-TIP3-OH2-OT SOLV-1298-TIP3-H1-HT - 3039 72 4323 4325 # SOLV-1298-TIP3-OH2-OT SOLV-1298-TIP3-H2-HT - 3040 72 4326 4327 # SOLV-1299-TIP3-OH2-OT SOLV-1299-TIP3-H1-HT - 3041 72 4326 4328 # SOLV-1299-TIP3-OH2-OT SOLV-1299-TIP3-H2-HT - 3042 72 4329 4330 # SOLV-1300-TIP3-OH2-OT SOLV-1300-TIP3-H1-HT - 3043 72 4329 4331 # SOLV-1300-TIP3-OH2-OT SOLV-1300-TIP3-H2-HT - 3044 72 4332 4333 # SOLV-1301-TIP3-OH2-OT SOLV-1301-TIP3-H1-HT - 3045 72 4332 4334 # SOLV-1301-TIP3-OH2-OT SOLV-1301-TIP3-H2-HT - 3046 72 4335 4336 # SOLV-1302-TIP3-OH2-OT SOLV-1302-TIP3-H1-HT - 3047 72 4335 4337 # SOLV-1302-TIP3-OH2-OT SOLV-1302-TIP3-H2-HT - 3048 72 4338 4339 # SOLV-1303-TIP3-OH2-OT SOLV-1303-TIP3-H1-HT - 3049 72 4338 4340 # SOLV-1303-TIP3-OH2-OT SOLV-1303-TIP3-H2-HT - 3050 72 4341 4342 # SOLV-1304-TIP3-OH2-OT SOLV-1304-TIP3-H1-HT - 3051 72 4341 4343 # SOLV-1304-TIP3-OH2-OT SOLV-1304-TIP3-H2-HT - 3052 72 4344 4345 # SOLV-1305-TIP3-OH2-OT SOLV-1305-TIP3-H1-HT - 3053 72 4344 4346 # SOLV-1305-TIP3-OH2-OT SOLV-1305-TIP3-H2-HT - 3054 72 4347 4348 # SOLV-1306-TIP3-OH2-OT SOLV-1306-TIP3-H1-HT - 3055 72 4347 4349 # SOLV-1306-TIP3-OH2-OT SOLV-1306-TIP3-H2-HT - 3056 72 4350 4351 # SOLV-1307-TIP3-OH2-OT SOLV-1307-TIP3-H1-HT - 3057 72 4350 4352 # SOLV-1307-TIP3-OH2-OT SOLV-1307-TIP3-H2-HT - 3058 72 4353 4354 # SOLV-1308-TIP3-OH2-OT SOLV-1308-TIP3-H1-HT - 3059 72 4353 4355 # SOLV-1308-TIP3-OH2-OT SOLV-1308-TIP3-H2-HT - 3060 72 4356 4357 # SOLV-1309-TIP3-OH2-OT SOLV-1309-TIP3-H1-HT - 3061 72 4356 4358 # SOLV-1309-TIP3-OH2-OT SOLV-1309-TIP3-H2-HT - 3062 72 4359 4360 # SOLV-1310-TIP3-OH2-OT SOLV-1310-TIP3-H1-HT - 3063 72 4359 4361 # SOLV-1310-TIP3-OH2-OT SOLV-1310-TIP3-H2-HT - 3064 72 4362 4363 # SOLV-1311-TIP3-OH2-OT SOLV-1311-TIP3-H1-HT - 3065 72 4362 4364 # SOLV-1311-TIP3-OH2-OT SOLV-1311-TIP3-H2-HT - 3066 72 4365 4366 # SOLV-1312-TIP3-OH2-OT SOLV-1312-TIP3-H1-HT - 3067 72 4365 4367 # SOLV-1312-TIP3-OH2-OT SOLV-1312-TIP3-H2-HT - 3068 72 4368 4369 # SOLV-1313-TIP3-OH2-OT SOLV-1313-TIP3-H1-HT - 3069 72 4368 4370 # SOLV-1313-TIP3-OH2-OT SOLV-1313-TIP3-H2-HT - 3070 72 4371 4372 # SOLV-1314-TIP3-OH2-OT SOLV-1314-TIP3-H1-HT - 3071 72 4371 4373 # SOLV-1314-TIP3-OH2-OT SOLV-1314-TIP3-H2-HT - 3072 72 4374 4375 # SOLV-1315-TIP3-OH2-OT SOLV-1315-TIP3-H1-HT - 3073 72 4374 4376 # SOLV-1315-TIP3-OH2-OT SOLV-1315-TIP3-H2-HT - 3074 72 4377 4378 # SOLV-1316-TIP3-OH2-OT SOLV-1316-TIP3-H1-HT - 3075 72 4377 4379 # SOLV-1316-TIP3-OH2-OT SOLV-1316-TIP3-H2-HT - 3076 72 4380 4381 # SOLV-1317-TIP3-OH2-OT SOLV-1317-TIP3-H1-HT - 3077 72 4380 4382 # SOLV-1317-TIP3-OH2-OT SOLV-1317-TIP3-H2-HT - 3078 72 4383 4384 # SOLV-1318-TIP3-OH2-OT SOLV-1318-TIP3-H1-HT - 3079 72 4383 4385 # SOLV-1318-TIP3-OH2-OT SOLV-1318-TIP3-H2-HT - 3080 72 4386 4387 # SOLV-1319-TIP3-OH2-OT SOLV-1319-TIP3-H1-HT - 3081 72 4386 4388 # SOLV-1319-TIP3-OH2-OT SOLV-1319-TIP3-H2-HT - 3082 72 4389 4390 # SOLV-1320-TIP3-OH2-OT SOLV-1320-TIP3-H1-HT - 3083 72 4389 4391 # SOLV-1320-TIP3-OH2-OT SOLV-1320-TIP3-H2-HT - 3084 72 4392 4393 # SOLV-1321-TIP3-OH2-OT SOLV-1321-TIP3-H1-HT - 3085 72 4392 4394 # SOLV-1321-TIP3-OH2-OT SOLV-1321-TIP3-H2-HT - 3086 72 4395 4396 # SOLV-1322-TIP3-OH2-OT SOLV-1322-TIP3-H1-HT - 3087 72 4395 4397 # SOLV-1322-TIP3-OH2-OT SOLV-1322-TIP3-H2-HT - 3088 72 4398 4399 # SOLV-1323-TIP3-OH2-OT SOLV-1323-TIP3-H1-HT - 3089 72 4398 4400 # SOLV-1323-TIP3-OH2-OT SOLV-1323-TIP3-H2-HT - 3090 72 4401 4402 # SOLV-1324-TIP3-OH2-OT SOLV-1324-TIP3-H1-HT - 3091 72 4401 4403 # SOLV-1324-TIP3-OH2-OT SOLV-1324-TIP3-H2-HT - 3092 72 4404 4405 # SOLV-1325-TIP3-OH2-OT SOLV-1325-TIP3-H1-HT - 3093 72 4404 4406 # SOLV-1325-TIP3-OH2-OT SOLV-1325-TIP3-H2-HT - 3094 72 4407 4408 # SOLV-1326-TIP3-OH2-OT SOLV-1326-TIP3-H1-HT - 3095 72 4407 4409 # SOLV-1326-TIP3-OH2-OT SOLV-1326-TIP3-H2-HT - 3096 72 4410 4411 # SOLV-1327-TIP3-OH2-OT SOLV-1327-TIP3-H1-HT - 3097 72 4410 4412 # SOLV-1327-TIP3-OH2-OT SOLV-1327-TIP3-H2-HT - 3098 72 4413 4414 # SOLV-1328-TIP3-OH2-OT SOLV-1328-TIP3-H1-HT - 3099 72 4413 4415 # SOLV-1328-TIP3-OH2-OT SOLV-1328-TIP3-H2-HT - 3100 72 4416 4417 # SOLV-1329-TIP3-OH2-OT SOLV-1329-TIP3-H1-HT - 3101 72 4416 4418 # SOLV-1329-TIP3-OH2-OT SOLV-1329-TIP3-H2-HT - 3102 72 4419 4420 # SOLV-1330-TIP3-OH2-OT SOLV-1330-TIP3-H1-HT - 3103 72 4419 4421 # SOLV-1330-TIP3-OH2-OT SOLV-1330-TIP3-H2-HT - 3104 72 4422 4423 # SOLV-1331-TIP3-OH2-OT SOLV-1331-TIP3-H1-HT - 3105 72 4422 4424 # SOLV-1331-TIP3-OH2-OT SOLV-1331-TIP3-H2-HT - 3106 72 4425 4426 # SOLV-1332-TIP3-OH2-OT SOLV-1332-TIP3-H1-HT - 3107 72 4425 4427 # SOLV-1332-TIP3-OH2-OT SOLV-1332-TIP3-H2-HT - 3108 72 4428 4429 # SOLV-1333-TIP3-OH2-OT SOLV-1333-TIP3-H1-HT - 3109 72 4428 4430 # SOLV-1333-TIP3-OH2-OT SOLV-1333-TIP3-H2-HT - 3110 72 4431 4432 # SOLV-1334-TIP3-OH2-OT SOLV-1334-TIP3-H1-HT - 3111 72 4431 4433 # SOLV-1334-TIP3-OH2-OT SOLV-1334-TIP3-H2-HT - 3112 72 4434 4435 # SOLV-1335-TIP3-OH2-OT SOLV-1335-TIP3-H1-HT - 3113 72 4434 4436 # SOLV-1335-TIP3-OH2-OT SOLV-1335-TIP3-H2-HT - 3114 72 4437 4438 # SOLV-1336-TIP3-OH2-OT SOLV-1336-TIP3-H1-HT - 3115 72 4437 4439 # SOLV-1336-TIP3-OH2-OT SOLV-1336-TIP3-H2-HT - 3116 72 4440 4441 # SOLV-1337-TIP3-OH2-OT SOLV-1337-TIP3-H1-HT - 3117 72 4440 4442 # SOLV-1337-TIP3-OH2-OT SOLV-1337-TIP3-H2-HT - 3118 72 4443 4444 # SOLV-1338-TIP3-OH2-OT SOLV-1338-TIP3-H1-HT - 3119 72 4443 4445 # SOLV-1338-TIP3-OH2-OT SOLV-1338-TIP3-H2-HT - 3120 72 4446 4447 # SOLV-1339-TIP3-OH2-OT SOLV-1339-TIP3-H1-HT - 3121 72 4446 4448 # SOLV-1339-TIP3-OH2-OT SOLV-1339-TIP3-H2-HT - 3122 72 4449 4450 # SOLV-1340-TIP3-OH2-OT SOLV-1340-TIP3-H1-HT - 3123 72 4449 4451 # SOLV-1340-TIP3-OH2-OT SOLV-1340-TIP3-H2-HT - 3124 72 4452 4453 # SOLV-1341-TIP3-OH2-OT SOLV-1341-TIP3-H1-HT - 3125 72 4452 4454 # SOLV-1341-TIP3-OH2-OT SOLV-1341-TIP3-H2-HT - 3126 72 4455 4456 # SOLV-1342-TIP3-OH2-OT SOLV-1342-TIP3-H1-HT - 3127 72 4455 4457 # SOLV-1342-TIP3-OH2-OT SOLV-1342-TIP3-H2-HT - 3128 72 4458 4459 # SOLV-1343-TIP3-OH2-OT SOLV-1343-TIP3-H1-HT - 3129 72 4458 4460 # SOLV-1343-TIP3-OH2-OT SOLV-1343-TIP3-H2-HT - 3130 72 4461 4462 # SOLV-1344-TIP3-OH2-OT SOLV-1344-TIP3-H1-HT - 3131 72 4461 4463 # SOLV-1344-TIP3-OH2-OT SOLV-1344-TIP3-H2-HT - 3132 72 4464 4465 # SOLV-1345-TIP3-OH2-OT SOLV-1345-TIP3-H1-HT - 3133 72 4464 4466 # SOLV-1345-TIP3-OH2-OT SOLV-1345-TIP3-H2-HT - 3134 72 4467 4468 # SOLV-1346-TIP3-OH2-OT SOLV-1346-TIP3-H1-HT - 3135 72 4467 4469 # SOLV-1346-TIP3-OH2-OT SOLV-1346-TIP3-H2-HT - 3136 72 4470 4471 # SOLV-1347-TIP3-OH2-OT SOLV-1347-TIP3-H1-HT - 3137 72 4470 4472 # SOLV-1347-TIP3-OH2-OT SOLV-1347-TIP3-H2-HT - 3138 72 4473 4474 # SOLV-1348-TIP3-OH2-OT SOLV-1348-TIP3-H1-HT - 3139 72 4473 4475 # SOLV-1348-TIP3-OH2-OT SOLV-1348-TIP3-H2-HT - 3140 72 4476 4477 # SOLV-1349-TIP3-OH2-OT SOLV-1349-TIP3-H1-HT - 3141 72 4476 4478 # SOLV-1349-TIP3-OH2-OT SOLV-1349-TIP3-H2-HT - 3142 72 4479 4480 # SOLV-1350-TIP3-OH2-OT SOLV-1350-TIP3-H1-HT - 3143 72 4479 4481 # SOLV-1350-TIP3-OH2-OT SOLV-1350-TIP3-H2-HT - 3144 72 4482 4483 # SOLV-1351-TIP3-OH2-OT SOLV-1351-TIP3-H1-HT - 3145 72 4482 4484 # SOLV-1351-TIP3-OH2-OT SOLV-1351-TIP3-H2-HT - 3146 72 4485 4486 # SOLV-1352-TIP3-OH2-OT SOLV-1352-TIP3-H1-HT - 3147 72 4485 4487 # SOLV-1352-TIP3-OH2-OT SOLV-1352-TIP3-H2-HT - 3148 72 4488 4489 # SOLV-1353-TIP3-OH2-OT SOLV-1353-TIP3-H1-HT - 3149 72 4488 4490 # SOLV-1353-TIP3-OH2-OT SOLV-1353-TIP3-H2-HT - 3150 72 4491 4492 # SOLV-1354-TIP3-OH2-OT SOLV-1354-TIP3-H1-HT - 3151 72 4491 4493 # SOLV-1354-TIP3-OH2-OT SOLV-1354-TIP3-H2-HT - 3152 72 4494 4495 # SOLV-1355-TIP3-OH2-OT SOLV-1355-TIP3-H1-HT - 3153 72 4494 4496 # SOLV-1355-TIP3-OH2-OT SOLV-1355-TIP3-H2-HT - 3154 72 4497 4498 # SOLV-1356-TIP3-OH2-OT SOLV-1356-TIP3-H1-HT - 3155 72 4497 4499 # SOLV-1356-TIP3-OH2-OT SOLV-1356-TIP3-H2-HT - 3156 72 4500 4501 # SOLV-1357-TIP3-OH2-OT SOLV-1357-TIP3-H1-HT - 3157 72 4500 4502 # SOLV-1357-TIP3-OH2-OT SOLV-1357-TIP3-H2-HT - 3158 72 4503 4504 # SOLV-1358-TIP3-OH2-OT SOLV-1358-TIP3-H1-HT - 3159 72 4503 4505 # SOLV-1358-TIP3-OH2-OT SOLV-1358-TIP3-H2-HT - 3160 72 4506 4507 # SOLV-1359-TIP3-OH2-OT SOLV-1359-TIP3-H1-HT - 3161 72 4506 4508 # SOLV-1359-TIP3-OH2-OT SOLV-1359-TIP3-H2-HT - 3162 72 4509 4510 # SOLV-1360-TIP3-OH2-OT SOLV-1360-TIP3-H1-HT - 3163 72 4509 4511 # SOLV-1360-TIP3-OH2-OT SOLV-1360-TIP3-H2-HT - 3164 72 4512 4513 # SOLV-1361-TIP3-OH2-OT SOLV-1361-TIP3-H1-HT - 3165 72 4512 4514 # SOLV-1361-TIP3-OH2-OT SOLV-1361-TIP3-H2-HT - 3166 72 4515 4516 # SOLV-1362-TIP3-OH2-OT SOLV-1362-TIP3-H1-HT - 3167 72 4515 4517 # SOLV-1362-TIP3-OH2-OT SOLV-1362-TIP3-H2-HT - 3168 72 4518 4519 # SOLV-1363-TIP3-OH2-OT SOLV-1363-TIP3-H1-HT - 3169 72 4518 4520 # SOLV-1363-TIP3-OH2-OT SOLV-1363-TIP3-H2-HT - 3170 72 4521 4522 # SOLV-1364-TIP3-OH2-OT SOLV-1364-TIP3-H1-HT - 3171 72 4521 4523 # SOLV-1364-TIP3-OH2-OT SOLV-1364-TIP3-H2-HT - 3172 72 4524 4525 # SOLV-1365-TIP3-OH2-OT SOLV-1365-TIP3-H1-HT - 3173 72 4524 4526 # SOLV-1365-TIP3-OH2-OT SOLV-1365-TIP3-H2-HT - 3174 72 4527 4528 # SOLV-1366-TIP3-OH2-OT SOLV-1366-TIP3-H1-HT - 3175 72 4527 4529 # SOLV-1366-TIP3-OH2-OT SOLV-1366-TIP3-H2-HT - 3176 72 4530 4531 # SOLV-1367-TIP3-OH2-OT SOLV-1367-TIP3-H1-HT - 3177 72 4530 4532 # SOLV-1367-TIP3-OH2-OT SOLV-1367-TIP3-H2-HT - 3178 72 4533 4534 # SOLV-1368-TIP3-OH2-OT SOLV-1368-TIP3-H1-HT - 3179 72 4533 4535 # SOLV-1368-TIP3-OH2-OT SOLV-1368-TIP3-H2-HT - 3180 72 4536 4537 # SOLV-1369-TIP3-OH2-OT SOLV-1369-TIP3-H1-HT - 3181 72 4536 4538 # SOLV-1369-TIP3-OH2-OT SOLV-1369-TIP3-H2-HT - 3182 72 4539 4540 # SOLV-1370-TIP3-OH2-OT SOLV-1370-TIP3-H1-HT - 3183 72 4539 4541 # SOLV-1370-TIP3-OH2-OT SOLV-1370-TIP3-H2-HT - 3184 72 4542 4543 # SOLV-1371-TIP3-OH2-OT SOLV-1371-TIP3-H1-HT - 3185 72 4542 4544 # SOLV-1371-TIP3-OH2-OT SOLV-1371-TIP3-H2-HT - 3186 72 4545 4546 # SOLV-1372-TIP3-OH2-OT SOLV-1372-TIP3-H1-HT - 3187 72 4545 4547 # SOLV-1372-TIP3-OH2-OT SOLV-1372-TIP3-H2-HT - 3188 72 4548 4549 # SOLV-1373-TIP3-OH2-OT SOLV-1373-TIP3-H1-HT - 3189 72 4548 4550 # SOLV-1373-TIP3-OH2-OT SOLV-1373-TIP3-H2-HT - 3190 72 4551 4552 # SOLV-1374-TIP3-OH2-OT SOLV-1374-TIP3-H1-HT - 3191 72 4551 4553 # SOLV-1374-TIP3-OH2-OT SOLV-1374-TIP3-H2-HT - 3192 72 4554 4555 # SOLV-1375-TIP3-OH2-OT SOLV-1375-TIP3-H1-HT - 3193 72 4554 4556 # SOLV-1375-TIP3-OH2-OT SOLV-1375-TIP3-H2-HT - 3194 72 4557 4558 # SOLV-1376-TIP3-OH2-OT SOLV-1376-TIP3-H1-HT - 3195 72 4557 4559 # SOLV-1376-TIP3-OH2-OT SOLV-1376-TIP3-H2-HT - 3196 72 4560 4561 # SOLV-1377-TIP3-OH2-OT SOLV-1377-TIP3-H1-HT - 3197 72 4560 4562 # SOLV-1377-TIP3-OH2-OT SOLV-1377-TIP3-H2-HT - 3198 72 4563 4564 # SOLV-1378-TIP3-OH2-OT SOLV-1378-TIP3-H1-HT - 3199 72 4563 4565 # SOLV-1378-TIP3-OH2-OT SOLV-1378-TIP3-H2-HT - 3200 72 4566 4567 # SOLV-1379-TIP3-OH2-OT SOLV-1379-TIP3-H1-HT - 3201 72 4566 4568 # SOLV-1379-TIP3-OH2-OT SOLV-1379-TIP3-H2-HT - 3202 72 4569 4570 # SOLV-1380-TIP3-OH2-OT SOLV-1380-TIP3-H1-HT - 3203 72 4569 4571 # SOLV-1380-TIP3-OH2-OT SOLV-1380-TIP3-H2-HT - 3204 72 4572 4573 # SOLV-1381-TIP3-OH2-OT SOLV-1381-TIP3-H1-HT - 3205 72 4572 4574 # SOLV-1381-TIP3-OH2-OT SOLV-1381-TIP3-H2-HT - 3206 72 4575 4576 # SOLV-1382-TIP3-OH2-OT SOLV-1382-TIP3-H1-HT - 3207 72 4575 4577 # SOLV-1382-TIP3-OH2-OT SOLV-1382-TIP3-H2-HT - 3208 72 4578 4579 # SOLV-1383-TIP3-OH2-OT SOLV-1383-TIP3-H1-HT - 3209 72 4578 4580 # SOLV-1383-TIP3-OH2-OT SOLV-1383-TIP3-H2-HT - 3210 72 4581 4582 # SOLV-1384-TIP3-OH2-OT SOLV-1384-TIP3-H1-HT - 3211 72 4581 4583 # SOLV-1384-TIP3-OH2-OT SOLV-1384-TIP3-H2-HT - 3212 72 4584 4585 # SOLV-1385-TIP3-OH2-OT SOLV-1385-TIP3-H1-HT - 3213 72 4584 4586 # SOLV-1385-TIP3-OH2-OT SOLV-1385-TIP3-H2-HT - 3214 72 4587 4588 # SOLV-1386-TIP3-OH2-OT SOLV-1386-TIP3-H1-HT - 3215 72 4587 4589 # SOLV-1386-TIP3-OH2-OT SOLV-1386-TIP3-H2-HT - 3216 72 4590 4591 # SOLV-1387-TIP3-OH2-OT SOLV-1387-TIP3-H1-HT - 3217 72 4590 4592 # SOLV-1387-TIP3-OH2-OT SOLV-1387-TIP3-H2-HT - 3218 72 4593 4594 # SOLV-1388-TIP3-OH2-OT SOLV-1388-TIP3-H1-HT - 3219 72 4593 4595 # SOLV-1388-TIP3-OH2-OT SOLV-1388-TIP3-H2-HT - 3220 72 4596 4597 # SOLV-1389-TIP3-OH2-OT SOLV-1389-TIP3-H1-HT - 3221 72 4596 4598 # SOLV-1389-TIP3-OH2-OT SOLV-1389-TIP3-H2-HT - 3222 72 4599 4600 # SOLV-1390-TIP3-OH2-OT SOLV-1390-TIP3-H1-HT - 3223 72 4599 4601 # SOLV-1390-TIP3-OH2-OT SOLV-1390-TIP3-H2-HT - 3224 72 4602 4603 # SOLV-1391-TIP3-OH2-OT SOLV-1391-TIP3-H1-HT - 3225 72 4602 4604 # SOLV-1391-TIP3-OH2-OT SOLV-1391-TIP3-H2-HT - 3226 72 4605 4606 # SOLV-1392-TIP3-OH2-OT SOLV-1392-TIP3-H1-HT - 3227 72 4605 4607 # SOLV-1392-TIP3-OH2-OT SOLV-1392-TIP3-H2-HT - 3228 72 4608 4609 # SOLV-1393-TIP3-OH2-OT SOLV-1393-TIP3-H1-HT - 3229 72 4608 4610 # SOLV-1393-TIP3-OH2-OT SOLV-1393-TIP3-H2-HT - 3230 72 4611 4612 # SOLV-1394-TIP3-OH2-OT SOLV-1394-TIP3-H1-HT - 3231 72 4611 4613 # SOLV-1394-TIP3-OH2-OT SOLV-1394-TIP3-H2-HT - 3232 72 4614 4615 # SOLV-1395-TIP3-OH2-OT SOLV-1395-TIP3-H1-HT - 3233 72 4614 4616 # SOLV-1395-TIP3-OH2-OT SOLV-1395-TIP3-H2-HT - 3234 72 4617 4618 # SOLV-1396-TIP3-OH2-OT SOLV-1396-TIP3-H1-HT - 3235 72 4617 4619 # SOLV-1396-TIP3-OH2-OT SOLV-1396-TIP3-H2-HT - 3236 72 4620 4621 # SOLV-1397-TIP3-OH2-OT SOLV-1397-TIP3-H1-HT - 3237 72 4620 4622 # SOLV-1397-TIP3-OH2-OT SOLV-1397-TIP3-H2-HT - 3238 72 4623 4624 # SOLV-1398-TIP3-OH2-OT SOLV-1398-TIP3-H1-HT - 3239 72 4623 4625 # SOLV-1398-TIP3-OH2-OT SOLV-1398-TIP3-H2-HT - 3240 72 4626 4627 # SOLV-1399-TIP3-OH2-OT SOLV-1399-TIP3-H1-HT - 3241 72 4626 4628 # SOLV-1399-TIP3-OH2-OT SOLV-1399-TIP3-H2-HT - 3242 72 4629 4630 # SOLV-1400-TIP3-OH2-OT SOLV-1400-TIP3-H1-HT - 3243 72 4629 4631 # SOLV-1400-TIP3-OH2-OT SOLV-1400-TIP3-H2-HT - 3244 72 4632 4633 # SOLV-1401-TIP3-OH2-OT SOLV-1401-TIP3-H1-HT - 3245 72 4632 4634 # SOLV-1401-TIP3-OH2-OT SOLV-1401-TIP3-H2-HT - 3246 72 4635 4636 # SOLV-1402-TIP3-OH2-OT SOLV-1402-TIP3-H1-HT - 3247 72 4635 4637 # SOLV-1402-TIP3-OH2-OT SOLV-1402-TIP3-H2-HT - 3248 72 4638 4639 # SOLV-1403-TIP3-OH2-OT SOLV-1403-TIP3-H1-HT - 3249 72 4638 4640 # SOLV-1403-TIP3-OH2-OT SOLV-1403-TIP3-H2-HT - 3250 72 4641 4642 # SOLV-1404-TIP3-OH2-OT SOLV-1404-TIP3-H1-HT - 3251 72 4641 4643 # SOLV-1404-TIP3-OH2-OT SOLV-1404-TIP3-H2-HT - 3252 72 4644 4645 # SOLV-1405-TIP3-OH2-OT SOLV-1405-TIP3-H1-HT - 3253 72 4644 4646 # SOLV-1405-TIP3-OH2-OT SOLV-1405-TIP3-H2-HT - 3254 72 4647 4648 # SOLV-1406-TIP3-OH2-OT SOLV-1406-TIP3-H1-HT - 3255 72 4647 4649 # SOLV-1406-TIP3-OH2-OT SOLV-1406-TIP3-H2-HT - 3256 72 4650 4651 # SOLV-1407-TIP3-OH2-OT SOLV-1407-TIP3-H1-HT - 3257 72 4650 4652 # SOLV-1407-TIP3-OH2-OT SOLV-1407-TIP3-H2-HT - 3258 72 4653 4654 # SOLV-1408-TIP3-OH2-OT SOLV-1408-TIP3-H1-HT - 3259 72 4653 4655 # SOLV-1408-TIP3-OH2-OT SOLV-1408-TIP3-H2-HT - 3260 72 4656 4657 # SOLV-1409-TIP3-OH2-OT SOLV-1409-TIP3-H1-HT - 3261 72 4656 4658 # SOLV-1409-TIP3-OH2-OT SOLV-1409-TIP3-H2-HT - 3262 72 4659 4660 # SOLV-1410-TIP3-OH2-OT SOLV-1410-TIP3-H1-HT - 3263 72 4659 4661 # SOLV-1410-TIP3-OH2-OT SOLV-1410-TIP3-H2-HT - 3264 72 4662 4663 # SOLV-1411-TIP3-OH2-OT SOLV-1411-TIP3-H1-HT - 3265 72 4662 4664 # SOLV-1411-TIP3-OH2-OT SOLV-1411-TIP3-H2-HT - 3266 72 4665 4666 # SOLV-1412-TIP3-OH2-OT SOLV-1412-TIP3-H1-HT - 3267 72 4665 4667 # SOLV-1412-TIP3-OH2-OT SOLV-1412-TIP3-H2-HT - 3268 72 4668 4669 # SOLV-1413-TIP3-OH2-OT SOLV-1413-TIP3-H1-HT - 3269 72 4668 4670 # SOLV-1413-TIP3-OH2-OT SOLV-1413-TIP3-H2-HT - 3270 72 4671 4672 # SOLV-1414-TIP3-OH2-OT SOLV-1414-TIP3-H1-HT - 3271 72 4671 4673 # SOLV-1414-TIP3-OH2-OT SOLV-1414-TIP3-H2-HT - 3272 72 4674 4675 # SOLV-1415-TIP3-OH2-OT SOLV-1415-TIP3-H1-HT - 3273 72 4674 4676 # SOLV-1415-TIP3-OH2-OT SOLV-1415-TIP3-H2-HT - 3274 72 4677 4678 # SOLV-1416-TIP3-OH2-OT SOLV-1416-TIP3-H1-HT - 3275 72 4677 4679 # SOLV-1416-TIP3-OH2-OT SOLV-1416-TIP3-H2-HT - 3276 72 4680 4681 # SOLV-1417-TIP3-OH2-OT SOLV-1417-TIP3-H1-HT - 3277 72 4680 4682 # SOLV-1417-TIP3-OH2-OT SOLV-1417-TIP3-H2-HT - 3278 72 4683 4684 # SOLV-1418-TIP3-OH2-OT SOLV-1418-TIP3-H1-HT - 3279 72 4683 4685 # SOLV-1418-TIP3-OH2-OT SOLV-1418-TIP3-H2-HT - 3280 72 4686 4687 # SOLV-1419-TIP3-OH2-OT SOLV-1419-TIP3-H1-HT - 3281 72 4686 4688 # SOLV-1419-TIP3-OH2-OT SOLV-1419-TIP3-H2-HT - 3282 72 4689 4690 # SOLV-1420-TIP3-OH2-OT SOLV-1420-TIP3-H1-HT - 3283 72 4689 4691 # SOLV-1420-TIP3-OH2-OT SOLV-1420-TIP3-H2-HT - 3284 72 4692 4693 # SOLV-1421-TIP3-OH2-OT SOLV-1421-TIP3-H1-HT - 3285 72 4692 4694 # SOLV-1421-TIP3-OH2-OT SOLV-1421-TIP3-H2-HT - 3286 72 4695 4696 # SOLV-1422-TIP3-OH2-OT SOLV-1422-TIP3-H1-HT - 3287 72 4695 4697 # SOLV-1422-TIP3-OH2-OT SOLV-1422-TIP3-H2-HT - 3288 72 4698 4699 # SOLV-1423-TIP3-OH2-OT SOLV-1423-TIP3-H1-HT - 3289 72 4698 4700 # SOLV-1423-TIP3-OH2-OT SOLV-1423-TIP3-H2-HT - 3290 72 4701 4702 # SOLV-1424-TIP3-OH2-OT SOLV-1424-TIP3-H1-HT - 3291 72 4701 4703 # SOLV-1424-TIP3-OH2-OT SOLV-1424-TIP3-H2-HT - 3292 72 4704 4705 # SOLV-1425-TIP3-OH2-OT SOLV-1425-TIP3-H1-HT - 3293 72 4704 4706 # SOLV-1425-TIP3-OH2-OT SOLV-1425-TIP3-H2-HT - 3294 72 4707 4708 # SOLV-1426-TIP3-OH2-OT SOLV-1426-TIP3-H1-HT - 3295 72 4707 4709 # SOLV-1426-TIP3-OH2-OT SOLV-1426-TIP3-H2-HT - 3296 72 4710 4711 # SOLV-1427-TIP3-OH2-OT SOLV-1427-TIP3-H1-HT - 3297 72 4710 4712 # SOLV-1427-TIP3-OH2-OT SOLV-1427-TIP3-H2-HT - 3298 72 4713 4714 # SOLV-1428-TIP3-OH2-OT SOLV-1428-TIP3-H1-HT - 3299 72 4713 4715 # SOLV-1428-TIP3-OH2-OT SOLV-1428-TIP3-H2-HT - 3300 72 4716 4717 # SOLV-1429-TIP3-OH2-OT SOLV-1429-TIP3-H1-HT - 3301 72 4716 4718 # SOLV-1429-TIP3-OH2-OT SOLV-1429-TIP3-H2-HT - 3302 72 4719 4720 # SOLV-1430-TIP3-OH2-OT SOLV-1430-TIP3-H1-HT - 3303 72 4719 4721 # SOLV-1430-TIP3-OH2-OT SOLV-1430-TIP3-H2-HT - 3304 72 4722 4723 # SOLV-1431-TIP3-OH2-OT SOLV-1431-TIP3-H1-HT - 3305 72 4722 4724 # SOLV-1431-TIP3-OH2-OT SOLV-1431-TIP3-H2-HT - 3306 72 4725 4726 # SOLV-1432-TIP3-OH2-OT SOLV-1432-TIP3-H1-HT - 3307 72 4725 4727 # SOLV-1432-TIP3-OH2-OT SOLV-1432-TIP3-H2-HT - 3308 72 4728 4729 # SOLV-1433-TIP3-OH2-OT SOLV-1433-TIP3-H1-HT - 3309 72 4728 4730 # SOLV-1433-TIP3-OH2-OT SOLV-1433-TIP3-H2-HT - 3310 72 4731 4732 # SOLV-1434-TIP3-OH2-OT SOLV-1434-TIP3-H1-HT - 3311 72 4731 4733 # SOLV-1434-TIP3-OH2-OT SOLV-1434-TIP3-H2-HT - 3312 72 4734 4735 # SOLV-1435-TIP3-OH2-OT SOLV-1435-TIP3-H1-HT - 3313 72 4734 4736 # SOLV-1435-TIP3-OH2-OT SOLV-1435-TIP3-H2-HT - 3314 72 4737 4738 # SOLV-1436-TIP3-OH2-OT SOLV-1436-TIP3-H1-HT - 3315 72 4737 4739 # SOLV-1436-TIP3-OH2-OT SOLV-1436-TIP3-H2-HT - 3316 72 4740 4741 # SOLV-1437-TIP3-OH2-OT SOLV-1437-TIP3-H1-HT - 3317 72 4740 4742 # SOLV-1437-TIP3-OH2-OT SOLV-1437-TIP3-H2-HT - 3318 72 4743 4744 # SOLV-1438-TIP3-OH2-OT SOLV-1438-TIP3-H1-HT - 3319 72 4743 4745 # SOLV-1438-TIP3-OH2-OT SOLV-1438-TIP3-H2-HT - 3320 72 4746 4747 # SOLV-1439-TIP3-OH2-OT SOLV-1439-TIP3-H1-HT - 3321 72 4746 4748 # SOLV-1439-TIP3-OH2-OT SOLV-1439-TIP3-H2-HT - 3322 72 4749 4750 # SOLV-1440-TIP3-OH2-OT SOLV-1440-TIP3-H1-HT - 3323 72 4749 4751 # SOLV-1440-TIP3-OH2-OT SOLV-1440-TIP3-H2-HT - 3324 72 4752 4753 # SOLV-1441-TIP3-OH2-OT SOLV-1441-TIP3-H1-HT - 3325 72 4752 4754 # SOLV-1441-TIP3-OH2-OT SOLV-1441-TIP3-H2-HT - 3326 72 4755 4756 # SOLV-1442-TIP3-OH2-OT SOLV-1442-TIP3-H1-HT - 3327 72 4755 4757 # SOLV-1442-TIP3-OH2-OT SOLV-1442-TIP3-H2-HT - 3328 72 4758 4759 # SOLV-1443-TIP3-OH2-OT SOLV-1443-TIP3-H1-HT - 3329 72 4758 4760 # SOLV-1443-TIP3-OH2-OT SOLV-1443-TIP3-H2-HT - 3330 72 4761 4762 # SOLV-1444-TIP3-OH2-OT SOLV-1444-TIP3-H1-HT - 3331 72 4761 4763 # SOLV-1444-TIP3-OH2-OT SOLV-1444-TIP3-H2-HT - 3332 72 4764 4765 # SOLV-1445-TIP3-OH2-OT SOLV-1445-TIP3-H1-HT - 3333 72 4764 4766 # SOLV-1445-TIP3-OH2-OT SOLV-1445-TIP3-H2-HT - 3334 72 4767 4768 # SOLV-1446-TIP3-OH2-OT SOLV-1446-TIP3-H1-HT - 3335 72 4767 4769 # SOLV-1446-TIP3-OH2-OT SOLV-1446-TIP3-H2-HT - 3336 72 4770 4771 # SOLV-1447-TIP3-OH2-OT SOLV-1447-TIP3-H1-HT - 3337 72 4770 4772 # SOLV-1447-TIP3-OH2-OT SOLV-1447-TIP3-H2-HT - 3338 72 4773 4774 # SOLV-1448-TIP3-OH2-OT SOLV-1448-TIP3-H1-HT - 3339 72 4773 4775 # SOLV-1448-TIP3-OH2-OT SOLV-1448-TIP3-H2-HT - 3340 72 4776 4777 # SOLV-1449-TIP3-OH2-OT SOLV-1449-TIP3-H1-HT - 3341 72 4776 4778 # SOLV-1449-TIP3-OH2-OT SOLV-1449-TIP3-H2-HT - 3342 72 4779 4780 # SOLV-1450-TIP3-OH2-OT SOLV-1450-TIP3-H1-HT - 3343 72 4779 4781 # SOLV-1450-TIP3-OH2-OT SOLV-1450-TIP3-H2-HT - 3344 72 4782 4783 # SOLV-1451-TIP3-OH2-OT SOLV-1451-TIP3-H1-HT - 3345 72 4782 4784 # SOLV-1451-TIP3-OH2-OT SOLV-1451-TIP3-H2-HT - 3346 72 4785 4786 # SOLV-1452-TIP3-OH2-OT SOLV-1452-TIP3-H1-HT - 3347 72 4785 4787 # SOLV-1452-TIP3-OH2-OT SOLV-1452-TIP3-H2-HT - 3348 72 4788 4789 # SOLV-1453-TIP3-OH2-OT SOLV-1453-TIP3-H1-HT - 3349 72 4788 4790 # SOLV-1453-TIP3-OH2-OT SOLV-1453-TIP3-H2-HT - 3350 72 4791 4792 # SOLV-1454-TIP3-OH2-OT SOLV-1454-TIP3-H1-HT - 3351 72 4791 4793 # SOLV-1454-TIP3-OH2-OT SOLV-1454-TIP3-H2-HT - 3352 72 4794 4795 # SOLV-1455-TIP3-OH2-OT SOLV-1455-TIP3-H1-HT - 3353 72 4794 4796 # SOLV-1455-TIP3-OH2-OT SOLV-1455-TIP3-H2-HT - 3354 72 4797 4798 # SOLV-1456-TIP3-OH2-OT SOLV-1456-TIP3-H1-HT - 3355 72 4797 4799 # SOLV-1456-TIP3-OH2-OT SOLV-1456-TIP3-H2-HT - 3356 72 4800 4801 # SOLV-1457-TIP3-OH2-OT SOLV-1457-TIP3-H1-HT - 3357 72 4800 4802 # SOLV-1457-TIP3-OH2-OT SOLV-1457-TIP3-H2-HT - 3358 72 4803 4804 # SOLV-1458-TIP3-OH2-OT SOLV-1458-TIP3-H1-HT - 3359 72 4803 4805 # SOLV-1458-TIP3-OH2-OT SOLV-1458-TIP3-H2-HT - 3360 72 4806 4807 # SOLV-1459-TIP3-OH2-OT SOLV-1459-TIP3-H1-HT - 3361 72 4806 4808 # SOLV-1459-TIP3-OH2-OT SOLV-1459-TIP3-H2-HT - 3362 72 4809 4810 # SOLV-1460-TIP3-OH2-OT SOLV-1460-TIP3-H1-HT - 3363 72 4809 4811 # SOLV-1460-TIP3-OH2-OT SOLV-1460-TIP3-H2-HT - 3364 72 4812 4813 # SOLV-1461-TIP3-OH2-OT SOLV-1461-TIP3-H1-HT - 3365 72 4812 4814 # SOLV-1461-TIP3-OH2-OT SOLV-1461-TIP3-H2-HT - 3366 72 4815 4816 # SOLV-1462-TIP3-OH2-OT SOLV-1462-TIP3-H1-HT - 3367 72 4815 4817 # SOLV-1462-TIP3-OH2-OT SOLV-1462-TIP3-H2-HT - 3368 72 4818 4819 # SOLV-1463-TIP3-OH2-OT SOLV-1463-TIP3-H1-HT - 3369 72 4818 4820 # SOLV-1463-TIP3-OH2-OT SOLV-1463-TIP3-H2-HT - 3370 72 4821 4822 # SOLV-1464-TIP3-OH2-OT SOLV-1464-TIP3-H1-HT - 3371 72 4821 4823 # SOLV-1464-TIP3-OH2-OT SOLV-1464-TIP3-H2-HT - 3372 72 4824 4825 # SOLV-1465-TIP3-OH2-OT SOLV-1465-TIP3-H1-HT - 3373 72 4824 4826 # SOLV-1465-TIP3-OH2-OT SOLV-1465-TIP3-H2-HT - 3374 72 4827 4828 # SOLV-1466-TIP3-OH2-OT SOLV-1466-TIP3-H1-HT - 3375 72 4827 4829 # SOLV-1466-TIP3-OH2-OT SOLV-1466-TIP3-H2-HT - 3376 72 4830 4831 # SOLV-1467-TIP3-OH2-OT SOLV-1467-TIP3-H1-HT - 3377 72 4830 4832 # SOLV-1467-TIP3-OH2-OT SOLV-1467-TIP3-H2-HT - 3378 72 4833 4834 # SOLV-1468-TIP3-OH2-OT SOLV-1468-TIP3-H1-HT - 3379 72 4833 4835 # SOLV-1468-TIP3-OH2-OT SOLV-1468-TIP3-H2-HT - 3380 72 4836 4837 # SOLV-1469-TIP3-OH2-OT SOLV-1469-TIP3-H1-HT - 3381 72 4836 4838 # SOLV-1469-TIP3-OH2-OT SOLV-1469-TIP3-H2-HT - 3382 72 4839 4840 # SOLV-1470-TIP3-OH2-OT SOLV-1470-TIP3-H1-HT - 3383 72 4839 4841 # SOLV-1470-TIP3-OH2-OT SOLV-1470-TIP3-H2-HT - 3384 72 4842 4843 # SOLV-1471-TIP3-OH2-OT SOLV-1471-TIP3-H1-HT - 3385 72 4842 4844 # SOLV-1471-TIP3-OH2-OT SOLV-1471-TIP3-H2-HT - 3386 72 4845 4846 # SOLV-1472-TIP3-OH2-OT SOLV-1472-TIP3-H1-HT - 3387 72 4845 4847 # SOLV-1472-TIP3-OH2-OT SOLV-1472-TIP3-H2-HT - 3388 72 4848 4849 # SOLV-1473-TIP3-OH2-OT SOLV-1473-TIP3-H1-HT - 3389 72 4848 4850 # SOLV-1473-TIP3-OH2-OT SOLV-1473-TIP3-H2-HT - 3390 72 4851 4852 # SOLV-1474-TIP3-OH2-OT SOLV-1474-TIP3-H1-HT - 3391 72 4851 4853 # SOLV-1474-TIP3-OH2-OT SOLV-1474-TIP3-H2-HT - 3392 72 4854 4855 # SOLV-1475-TIP3-OH2-OT SOLV-1475-TIP3-H1-HT - 3393 72 4854 4856 # SOLV-1475-TIP3-OH2-OT SOLV-1475-TIP3-H2-HT - 3394 72 4857 4858 # SOLV-1476-TIP3-OH2-OT SOLV-1476-TIP3-H1-HT - 3395 72 4857 4859 # SOLV-1476-TIP3-OH2-OT SOLV-1476-TIP3-H2-HT - 3396 72 4860 4861 # SOLV-1477-TIP3-OH2-OT SOLV-1477-TIP3-H1-HT - 3397 72 4860 4862 # SOLV-1477-TIP3-OH2-OT SOLV-1477-TIP3-H2-HT - 3398 72 4863 4864 # SOLV-1478-TIP3-OH2-OT SOLV-1478-TIP3-H1-HT - 3399 72 4863 4865 # SOLV-1478-TIP3-OH2-OT SOLV-1478-TIP3-H2-HT - 3400 72 4866 4867 # SOLV-1479-TIP3-OH2-OT SOLV-1479-TIP3-H1-HT - 3401 72 4866 4868 # SOLV-1479-TIP3-OH2-OT SOLV-1479-TIP3-H2-HT - 3402 72 4869 4870 # SOLV-1480-TIP3-OH2-OT SOLV-1480-TIP3-H1-HT - 3403 72 4869 4871 # SOLV-1480-TIP3-OH2-OT SOLV-1480-TIP3-H2-HT - 3404 72 4872 4873 # SOLV-1481-TIP3-OH2-OT SOLV-1481-TIP3-H1-HT - 3405 72 4872 4874 # SOLV-1481-TIP3-OH2-OT SOLV-1481-TIP3-H2-HT - 3406 72 4875 4876 # SOLV-1482-TIP3-OH2-OT SOLV-1482-TIP3-H1-HT - 3407 72 4875 4877 # SOLV-1482-TIP3-OH2-OT SOLV-1482-TIP3-H2-HT - 3408 72 4878 4879 # SOLV-1483-TIP3-OH2-OT SOLV-1483-TIP3-H1-HT - 3409 72 4878 4880 # SOLV-1483-TIP3-OH2-OT SOLV-1483-TIP3-H2-HT - 3410 72 4881 4882 # SOLV-1484-TIP3-OH2-OT SOLV-1484-TIP3-H1-HT - 3411 72 4881 4883 # SOLV-1484-TIP3-OH2-OT SOLV-1484-TIP3-H2-HT - 3412 72 4884 4885 # SOLV-1485-TIP3-OH2-OT SOLV-1485-TIP3-H1-HT - 3413 72 4884 4886 # SOLV-1485-TIP3-OH2-OT SOLV-1485-TIP3-H2-HT - 3414 72 4887 4888 # SOLV-1486-TIP3-OH2-OT SOLV-1486-TIP3-H1-HT - 3415 72 4887 4889 # SOLV-1486-TIP3-OH2-OT SOLV-1486-TIP3-H2-HT - 3416 72 4890 4891 # SOLV-1487-TIP3-OH2-OT SOLV-1487-TIP3-H1-HT - 3417 72 4890 4892 # SOLV-1487-TIP3-OH2-OT SOLV-1487-TIP3-H2-HT - 3418 72 4893 4894 # SOLV-1488-TIP3-OH2-OT SOLV-1488-TIP3-H1-HT - 3419 72 4893 4895 # SOLV-1488-TIP3-OH2-OT SOLV-1488-TIP3-H2-HT - 3420 72 4896 4897 # SOLV-1489-TIP3-OH2-OT SOLV-1489-TIP3-H1-HT - 3421 72 4896 4898 # SOLV-1489-TIP3-OH2-OT SOLV-1489-TIP3-H2-HT - 3422 72 4899 4900 # SOLV-1490-TIP3-OH2-OT SOLV-1490-TIP3-H1-HT - 3423 72 4899 4901 # SOLV-1490-TIP3-OH2-OT SOLV-1490-TIP3-H2-HT - 3424 72 4902 4903 # SOLV-1491-TIP3-OH2-OT SOLV-1491-TIP3-H1-HT - 3425 72 4902 4904 # SOLV-1491-TIP3-OH2-OT SOLV-1491-TIP3-H2-HT - 3426 72 4905 4906 # SOLV-1492-TIP3-OH2-OT SOLV-1492-TIP3-H1-HT - 3427 72 4905 4907 # SOLV-1492-TIP3-OH2-OT SOLV-1492-TIP3-H2-HT - 3428 72 4908 4909 # SOLV-1493-TIP3-OH2-OT SOLV-1493-TIP3-H1-HT - 3429 72 4908 4910 # SOLV-1493-TIP3-OH2-OT SOLV-1493-TIP3-H2-HT - 3430 72 4911 4912 # SOLV-1494-TIP3-OH2-OT SOLV-1494-TIP3-H1-HT - 3431 72 4911 4913 # SOLV-1494-TIP3-OH2-OT SOLV-1494-TIP3-H2-HT - 3432 72 4914 4915 # SOLV-1495-TIP3-OH2-OT SOLV-1495-TIP3-H1-HT - 3433 72 4914 4916 # SOLV-1495-TIP3-OH2-OT SOLV-1495-TIP3-H2-HT - 3434 72 4917 4918 # SOLV-1496-TIP3-OH2-OT SOLV-1496-TIP3-H1-HT - 3435 72 4917 4919 # SOLV-1496-TIP3-OH2-OT SOLV-1496-TIP3-H2-HT - 3436 72 4920 4921 # SOLV-1497-TIP3-OH2-OT SOLV-1497-TIP3-H1-HT - 3437 72 4920 4922 # SOLV-1497-TIP3-OH2-OT SOLV-1497-TIP3-H2-HT - 3438 72 4923 4924 # SOLV-1498-TIP3-OH2-OT SOLV-1498-TIP3-H1-HT - 3439 72 4923 4925 # SOLV-1498-TIP3-OH2-OT SOLV-1498-TIP3-H2-HT - 3440 72 4926 4927 # SOLV-1499-TIP3-OH2-OT SOLV-1499-TIP3-H1-HT - 3441 72 4926 4928 # SOLV-1499-TIP3-OH2-OT SOLV-1499-TIP3-H2-HT - 3442 72 4929 4930 # SOLV-1500-TIP3-OH2-OT SOLV-1500-TIP3-H1-HT - 3443 72 4929 4931 # SOLV-1500-TIP3-OH2-OT SOLV-1500-TIP3-H2-HT - 3444 72 4932 4933 # SOLV-1501-TIP3-OH2-OT SOLV-1501-TIP3-H1-HT - 3445 72 4932 4934 # SOLV-1501-TIP3-OH2-OT SOLV-1501-TIP3-H2-HT - 3446 72 4935 4936 # SOLV-1502-TIP3-OH2-OT SOLV-1502-TIP3-H1-HT - 3447 72 4935 4937 # SOLV-1502-TIP3-OH2-OT SOLV-1502-TIP3-H2-HT - 3448 72 4938 4939 # SOLV-1503-TIP3-OH2-OT SOLV-1503-TIP3-H1-HT - 3449 72 4938 4940 # SOLV-1503-TIP3-OH2-OT SOLV-1503-TIP3-H2-HT - 3450 72 4941 4942 # SOLV-1504-TIP3-OH2-OT SOLV-1504-TIP3-H1-HT - 3451 72 4941 4943 # SOLV-1504-TIP3-OH2-OT SOLV-1504-TIP3-H2-HT - 3452 72 4944 4945 # SOLV-1505-TIP3-OH2-OT SOLV-1505-TIP3-H1-HT - 3453 72 4944 4946 # SOLV-1505-TIP3-OH2-OT SOLV-1505-TIP3-H2-HT - 3454 72 4947 4948 # SOLV-1506-TIP3-OH2-OT SOLV-1506-TIP3-H1-HT - 3455 72 4947 4949 # SOLV-1506-TIP3-OH2-OT SOLV-1506-TIP3-H2-HT - 3456 72 4950 4951 # SOLV-1507-TIP3-OH2-OT SOLV-1507-TIP3-H1-HT - 3457 72 4950 4952 # SOLV-1507-TIP3-OH2-OT SOLV-1507-TIP3-H2-HT - 3458 72 4953 4954 # SOLV-1508-TIP3-OH2-OT SOLV-1508-TIP3-H1-HT - 3459 72 4953 4955 # SOLV-1508-TIP3-OH2-OT SOLV-1508-TIP3-H2-HT - 3460 72 4956 4957 # SOLV-1509-TIP3-OH2-OT SOLV-1509-TIP3-H1-HT - 3461 72 4956 4958 # SOLV-1509-TIP3-OH2-OT SOLV-1509-TIP3-H2-HT - 3462 72 4959 4960 # SOLV-1510-TIP3-OH2-OT SOLV-1510-TIP3-H1-HT - 3463 72 4959 4961 # SOLV-1510-TIP3-OH2-OT SOLV-1510-TIP3-H2-HT - 3464 72 4962 4963 # SOLV-1511-TIP3-OH2-OT SOLV-1511-TIP3-H1-HT - 3465 72 4962 4964 # SOLV-1511-TIP3-OH2-OT SOLV-1511-TIP3-H2-HT - 3466 72 4965 4966 # SOLV-1512-TIP3-OH2-OT SOLV-1512-TIP3-H1-HT - 3467 72 4965 4967 # SOLV-1512-TIP3-OH2-OT SOLV-1512-TIP3-H2-HT - 3468 72 4968 4969 # SOLV-1513-TIP3-OH2-OT SOLV-1513-TIP3-H1-HT - 3469 72 4968 4970 # SOLV-1513-TIP3-OH2-OT SOLV-1513-TIP3-H2-HT - 3470 72 4971 4972 # SOLV-1514-TIP3-OH2-OT SOLV-1514-TIP3-H1-HT - 3471 72 4971 4973 # SOLV-1514-TIP3-OH2-OT SOLV-1514-TIP3-H2-HT - 3472 72 4974 4975 # SOLV-1515-TIP3-OH2-OT SOLV-1515-TIP3-H1-HT - 3473 72 4974 4976 # SOLV-1515-TIP3-OH2-OT SOLV-1515-TIP3-H2-HT - 3474 72 4977 4978 # SOLV-1516-TIP3-OH2-OT SOLV-1516-TIP3-H1-HT - 3475 72 4977 4979 # SOLV-1516-TIP3-OH2-OT SOLV-1516-TIP3-H2-HT - 3476 72 4980 4981 # SOLV-1517-TIP3-OH2-OT SOLV-1517-TIP3-H1-HT - 3477 72 4980 4982 # SOLV-1517-TIP3-OH2-OT SOLV-1517-TIP3-H2-HT - 3478 72 4983 4984 # SOLV-1518-TIP3-OH2-OT SOLV-1518-TIP3-H1-HT - 3479 72 4983 4985 # SOLV-1518-TIP3-OH2-OT SOLV-1518-TIP3-H2-HT - 3480 72 4986 4987 # SOLV-1519-TIP3-OH2-OT SOLV-1519-TIP3-H1-HT - 3481 72 4986 4988 # SOLV-1519-TIP3-OH2-OT SOLV-1519-TIP3-H2-HT - 3482 72 4989 4990 # SOLV-1520-TIP3-OH2-OT SOLV-1520-TIP3-H1-HT - 3483 72 4989 4991 # SOLV-1520-TIP3-OH2-OT SOLV-1520-TIP3-H2-HT - 3484 72 4992 4993 # SOLV-1521-TIP3-OH2-OT SOLV-1521-TIP3-H1-HT - 3485 72 4992 4994 # SOLV-1521-TIP3-OH2-OT SOLV-1521-TIP3-H2-HT - 3486 72 4995 4996 # SOLV-1522-TIP3-OH2-OT SOLV-1522-TIP3-H1-HT - 3487 72 4995 4997 # SOLV-1522-TIP3-OH2-OT SOLV-1522-TIP3-H2-HT - 3488 72 4998 4999 # SOLV-1523-TIP3-OH2-OT SOLV-1523-TIP3-H1-HT - 3489 72 4998 5000 # SOLV-1523-TIP3-OH2-OT SOLV-1523-TIP3-H2-HT - 3490 72 5001 5002 # SOLV-1524-TIP3-OH2-OT SOLV-1524-TIP3-H1-HT - 3491 72 5001 5003 # SOLV-1524-TIP3-OH2-OT SOLV-1524-TIP3-H2-HT - 3492 72 5004 5005 # SOLV-1525-TIP3-OH2-OT SOLV-1525-TIP3-H1-HT - 3493 72 5004 5006 # SOLV-1525-TIP3-OH2-OT SOLV-1525-TIP3-H2-HT - 3494 72 5007 5008 # SOLV-1526-TIP3-OH2-OT SOLV-1526-TIP3-H1-HT - 3495 72 5007 5009 # SOLV-1526-TIP3-OH2-OT SOLV-1526-TIP3-H2-HT - 3496 72 5010 5011 # SOLV-1527-TIP3-OH2-OT SOLV-1527-TIP3-H1-HT - 3497 72 5010 5012 # SOLV-1527-TIP3-OH2-OT SOLV-1527-TIP3-H2-HT - 3498 72 5013 5014 # SOLV-1528-TIP3-OH2-OT SOLV-1528-TIP3-H1-HT - 3499 72 5013 5015 # SOLV-1528-TIP3-OH2-OT SOLV-1528-TIP3-H2-HT - 3500 72 5016 5017 # SOLV-1529-TIP3-OH2-OT SOLV-1529-TIP3-H1-HT - 3501 72 5016 5018 # SOLV-1529-TIP3-OH2-OT SOLV-1529-TIP3-H2-HT - 3502 72 5019 5020 # SOLV-1530-TIP3-OH2-OT SOLV-1530-TIP3-H1-HT - 3503 72 5019 5021 # SOLV-1530-TIP3-OH2-OT SOLV-1530-TIP3-H2-HT - 3504 72 5022 5023 # SOLV-1531-TIP3-OH2-OT SOLV-1531-TIP3-H1-HT - 3505 72 5022 5024 # SOLV-1531-TIP3-OH2-OT SOLV-1531-TIP3-H2-HT - 3506 72 5025 5026 # SOLV-1532-TIP3-OH2-OT SOLV-1532-TIP3-H1-HT - 3507 72 5025 5027 # SOLV-1532-TIP3-OH2-OT SOLV-1532-TIP3-H2-HT - 3508 72 5028 5029 # SOLV-1533-TIP3-OH2-OT SOLV-1533-TIP3-H1-HT - 3509 72 5028 5030 # SOLV-1533-TIP3-OH2-OT SOLV-1533-TIP3-H2-HT - 3510 72 5031 5032 # SOLV-1534-TIP3-OH2-OT SOLV-1534-TIP3-H1-HT - 3511 72 5031 5033 # SOLV-1534-TIP3-OH2-OT SOLV-1534-TIP3-H2-HT - 3512 72 5034 5035 # SOLV-1535-TIP3-OH2-OT SOLV-1535-TIP3-H1-HT - 3513 72 5034 5036 # SOLV-1535-TIP3-OH2-OT SOLV-1535-TIP3-H2-HT - 3514 72 5037 5038 # SOLV-1536-TIP3-OH2-OT SOLV-1536-TIP3-H1-HT - 3515 72 5037 5039 # SOLV-1536-TIP3-OH2-OT SOLV-1536-TIP3-H2-HT - 3516 72 5040 5041 # SOLV-1537-TIP3-OH2-OT SOLV-1537-TIP3-H1-HT - 3517 72 5040 5042 # SOLV-1537-TIP3-OH2-OT SOLV-1537-TIP3-H2-HT - 3518 72 5043 5044 # SOLV-1538-TIP3-OH2-OT SOLV-1538-TIP3-H1-HT - 3519 72 5043 5045 # SOLV-1538-TIP3-OH2-OT SOLV-1538-TIP3-H2-HT - 3520 72 5046 5047 # SOLV-1539-TIP3-OH2-OT SOLV-1539-TIP3-H1-HT - 3521 72 5046 5048 # SOLV-1539-TIP3-OH2-OT SOLV-1539-TIP3-H2-HT - 3522 72 5049 5050 # SOLV-1540-TIP3-OH2-OT SOLV-1540-TIP3-H1-HT - 3523 72 5049 5051 # SOLV-1540-TIP3-OH2-OT SOLV-1540-TIP3-H2-HT - 3524 72 5052 5053 # SOLV-1541-TIP3-OH2-OT SOLV-1541-TIP3-H1-HT - 3525 72 5052 5054 # SOLV-1541-TIP3-OH2-OT SOLV-1541-TIP3-H2-HT - 3526 72 5055 5056 # SOLV-1542-TIP3-OH2-OT SOLV-1542-TIP3-H1-HT - 3527 72 5055 5057 # SOLV-1542-TIP3-OH2-OT SOLV-1542-TIP3-H2-HT - 3528 72 5058 5059 # SOLV-1543-TIP3-OH2-OT SOLV-1543-TIP3-H1-HT - 3529 72 5058 5060 # SOLV-1543-TIP3-OH2-OT SOLV-1543-TIP3-H2-HT - 3530 72 5061 5062 # SOLV-1544-TIP3-OH2-OT SOLV-1544-TIP3-H1-HT - 3531 72 5061 5063 # SOLV-1544-TIP3-OH2-OT SOLV-1544-TIP3-H2-HT - 3532 72 5064 5065 # SOLV-1545-TIP3-OH2-OT SOLV-1545-TIP3-H1-HT - 3533 72 5064 5066 # SOLV-1545-TIP3-OH2-OT SOLV-1545-TIP3-H2-HT - 3534 72 5067 5068 # SOLV-1546-TIP3-OH2-OT SOLV-1546-TIP3-H1-HT - 3535 72 5067 5069 # SOLV-1546-TIP3-OH2-OT SOLV-1546-TIP3-H2-HT - 3536 72 5070 5071 # SOLV-1547-TIP3-OH2-OT SOLV-1547-TIP3-H1-HT - 3537 72 5070 5072 # SOLV-1547-TIP3-OH2-OT SOLV-1547-TIP3-H2-HT - 3538 72 5073 5074 # SOLV-1548-TIP3-OH2-OT SOLV-1548-TIP3-H1-HT - 3539 72 5073 5075 # SOLV-1548-TIP3-OH2-OT SOLV-1548-TIP3-H2-HT - 3540 72 5076 5077 # SOLV-1549-TIP3-OH2-OT SOLV-1549-TIP3-H1-HT - 3541 72 5076 5078 # SOLV-1549-TIP3-OH2-OT SOLV-1549-TIP3-H2-HT - 3542 72 5079 5080 # SOLV-1550-TIP3-OH2-OT SOLV-1550-TIP3-H1-HT - 3543 72 5079 5081 # SOLV-1550-TIP3-OH2-OT SOLV-1550-TIP3-H2-HT - 3544 72 5082 5083 # SOLV-1551-TIP3-OH2-OT SOLV-1551-TIP3-H1-HT - 3545 72 5082 5084 # SOLV-1551-TIP3-OH2-OT SOLV-1551-TIP3-H2-HT - 3546 72 5085 5086 # SOLV-1552-TIP3-OH2-OT SOLV-1552-TIP3-H1-HT - 3547 72 5085 5087 # SOLV-1552-TIP3-OH2-OT SOLV-1552-TIP3-H2-HT - 3548 72 5088 5089 # SOLV-1553-TIP3-OH2-OT SOLV-1553-TIP3-H1-HT - 3549 72 5088 5090 # SOLV-1553-TIP3-OH2-OT SOLV-1553-TIP3-H2-HT - 3550 72 5091 5092 # SOLV-1554-TIP3-OH2-OT SOLV-1554-TIP3-H1-HT - 3551 72 5091 5093 # SOLV-1554-TIP3-OH2-OT SOLV-1554-TIP3-H2-HT - 3552 72 5094 5095 # SOLV-1555-TIP3-OH2-OT SOLV-1555-TIP3-H1-HT - 3553 72 5094 5096 # SOLV-1555-TIP3-OH2-OT SOLV-1555-TIP3-H2-HT - 3554 72 5097 5098 # SOLV-1556-TIP3-OH2-OT SOLV-1556-TIP3-H1-HT - 3555 72 5097 5099 # SOLV-1556-TIP3-OH2-OT SOLV-1556-TIP3-H2-HT - 3556 72 5100 5101 # SOLV-1557-TIP3-OH2-OT SOLV-1557-TIP3-H1-HT - 3557 72 5100 5102 # SOLV-1557-TIP3-OH2-OT SOLV-1557-TIP3-H2-HT - 3558 72 5103 5104 # SOLV-1558-TIP3-OH2-OT SOLV-1558-TIP3-H1-HT - 3559 72 5103 5105 # SOLV-1558-TIP3-OH2-OT SOLV-1558-TIP3-H2-HT - 3560 72 5106 5107 # SOLV-1559-TIP3-OH2-OT SOLV-1559-TIP3-H1-HT - 3561 72 5106 5108 # SOLV-1559-TIP3-OH2-OT SOLV-1559-TIP3-H2-HT - 3562 72 5109 5110 # SOLV-1560-TIP3-OH2-OT SOLV-1560-TIP3-H1-HT - 3563 72 5109 5111 # SOLV-1560-TIP3-OH2-OT SOLV-1560-TIP3-H2-HT - 3564 72 5112 5113 # SOLV-1561-TIP3-OH2-OT SOLV-1561-TIP3-H1-HT - 3565 72 5112 5114 # SOLV-1561-TIP3-OH2-OT SOLV-1561-TIP3-H2-HT - 3566 72 5115 5116 # SOLV-1562-TIP3-OH2-OT SOLV-1562-TIP3-H1-HT - 3567 72 5115 5117 # SOLV-1562-TIP3-OH2-OT SOLV-1562-TIP3-H2-HT - 3568 72 5118 5119 # SOLV-1563-TIP3-OH2-OT SOLV-1563-TIP3-H1-HT - 3569 72 5118 5120 # SOLV-1563-TIP3-OH2-OT SOLV-1563-TIP3-H2-HT - 3570 72 5121 5122 # SOLV-1564-TIP3-OH2-OT SOLV-1564-TIP3-H1-HT - 3571 72 5121 5123 # SOLV-1564-TIP3-OH2-OT SOLV-1564-TIP3-H2-HT - 3572 72 5124 5125 # SOLV-1565-TIP3-OH2-OT SOLV-1565-TIP3-H1-HT - 3573 72 5124 5126 # SOLV-1565-TIP3-OH2-OT SOLV-1565-TIP3-H2-HT - 3574 72 5127 5128 # SOLV-1566-TIP3-OH2-OT SOLV-1566-TIP3-H1-HT - 3575 72 5127 5129 # SOLV-1566-TIP3-OH2-OT SOLV-1566-TIP3-H2-HT - 3576 72 5130 5131 # SOLV-1567-TIP3-OH2-OT SOLV-1567-TIP3-H1-HT - 3577 72 5130 5132 # SOLV-1567-TIP3-OH2-OT SOLV-1567-TIP3-H2-HT - 3578 72 5133 5134 # SOLV-1568-TIP3-OH2-OT SOLV-1568-TIP3-H1-HT - 3579 72 5133 5135 # SOLV-1568-TIP3-OH2-OT SOLV-1568-TIP3-H2-HT - 3580 72 5136 5137 # SOLV-1569-TIP3-OH2-OT SOLV-1569-TIP3-H1-HT - 3581 72 5136 5138 # SOLV-1569-TIP3-OH2-OT SOLV-1569-TIP3-H2-HT - 3582 72 5139 5140 # SOLV-1570-TIP3-OH2-OT SOLV-1570-TIP3-H1-HT - 3583 72 5139 5141 # SOLV-1570-TIP3-OH2-OT SOLV-1570-TIP3-H2-HT - 3584 72 5142 5143 # SOLV-1571-TIP3-OH2-OT SOLV-1571-TIP3-H1-HT - 3585 72 5142 5144 # SOLV-1571-TIP3-OH2-OT SOLV-1571-TIP3-H2-HT - 3586 72 5145 5146 # SOLV-1572-TIP3-OH2-OT SOLV-1572-TIP3-H1-HT - 3587 72 5145 5147 # SOLV-1572-TIP3-OH2-OT SOLV-1572-TIP3-H2-HT - 3588 72 5148 5149 # SOLV-1573-TIP3-OH2-OT SOLV-1573-TIP3-H1-HT - 3589 72 5148 5150 # SOLV-1573-TIP3-OH2-OT SOLV-1573-TIP3-H2-HT - 3590 72 5151 5152 # SOLV-1574-TIP3-OH2-OT SOLV-1574-TIP3-H1-HT - 3591 72 5151 5153 # SOLV-1574-TIP3-OH2-OT SOLV-1574-TIP3-H2-HT - 3592 72 5154 5155 # SOLV-1575-TIP3-OH2-OT SOLV-1575-TIP3-H1-HT - 3593 72 5154 5156 # SOLV-1575-TIP3-OH2-OT SOLV-1575-TIP3-H2-HT - 3594 72 5157 5158 # SOLV-1576-TIP3-OH2-OT SOLV-1576-TIP3-H1-HT - 3595 72 5157 5159 # SOLV-1576-TIP3-OH2-OT SOLV-1576-TIP3-H2-HT - 3596 72 5160 5161 # SOLV-1577-TIP3-OH2-OT SOLV-1577-TIP3-H1-HT - 3597 72 5160 5162 # SOLV-1577-TIP3-OH2-OT SOLV-1577-TIP3-H2-HT - 3598 72 5163 5164 # SOLV-1578-TIP3-OH2-OT SOLV-1578-TIP3-H1-HT - 3599 72 5163 5165 # SOLV-1578-TIP3-OH2-OT SOLV-1578-TIP3-H2-HT - 3600 72 5166 5167 # SOLV-1579-TIP3-OH2-OT SOLV-1579-TIP3-H1-HT - 3601 72 5166 5168 # SOLV-1579-TIP3-OH2-OT SOLV-1579-TIP3-H2-HT - 3602 72 5169 5170 # SOLV-1580-TIP3-OH2-OT SOLV-1580-TIP3-H1-HT - 3603 72 5169 5171 # SOLV-1580-TIP3-OH2-OT SOLV-1580-TIP3-H2-HT - 3604 72 5172 5173 # SOLV-1581-TIP3-OH2-OT SOLV-1581-TIP3-H1-HT - 3605 72 5172 5174 # SOLV-1581-TIP3-OH2-OT SOLV-1581-TIP3-H2-HT - 3606 72 5175 5176 # SOLV-1582-TIP3-OH2-OT SOLV-1582-TIP3-H1-HT - 3607 72 5175 5177 # SOLV-1582-TIP3-OH2-OT SOLV-1582-TIP3-H2-HT - 3608 72 5178 5179 # SOLV-1583-TIP3-OH2-OT SOLV-1583-TIP3-H1-HT - 3609 72 5178 5180 # SOLV-1583-TIP3-OH2-OT SOLV-1583-TIP3-H2-HT - 3610 72 5181 5182 # SOLV-1584-TIP3-OH2-OT SOLV-1584-TIP3-H1-HT - 3611 72 5181 5183 # SOLV-1584-TIP3-OH2-OT SOLV-1584-TIP3-H2-HT - 3612 72 5184 5185 # SOLV-1585-TIP3-OH2-OT SOLV-1585-TIP3-H1-HT - 3613 72 5184 5186 # SOLV-1585-TIP3-OH2-OT SOLV-1585-TIP3-H2-HT - 3614 72 5187 5188 # SOLV-1586-TIP3-OH2-OT SOLV-1586-TIP3-H1-HT - 3615 72 5187 5189 # SOLV-1586-TIP3-OH2-OT SOLV-1586-TIP3-H2-HT - 3616 72 5190 5191 # SOLV-1587-TIP3-OH2-OT SOLV-1587-TIP3-H1-HT - 3617 72 5190 5192 # SOLV-1587-TIP3-OH2-OT SOLV-1587-TIP3-H2-HT - 3618 72 5193 5194 # SOLV-1588-TIP3-OH2-OT SOLV-1588-TIP3-H1-HT - 3619 72 5193 5195 # SOLV-1588-TIP3-OH2-OT SOLV-1588-TIP3-H2-HT - 3620 72 5196 5197 # SOLV-1589-TIP3-OH2-OT SOLV-1589-TIP3-H1-HT - 3621 72 5196 5198 # SOLV-1589-TIP3-OH2-OT SOLV-1589-TIP3-H2-HT - 3622 72 5199 5200 # SOLV-1590-TIP3-OH2-OT SOLV-1590-TIP3-H1-HT - 3623 72 5199 5201 # SOLV-1590-TIP3-OH2-OT SOLV-1590-TIP3-H2-HT - 3624 72 5202 5203 # SOLV-1591-TIP3-OH2-OT SOLV-1591-TIP3-H1-HT - 3625 72 5202 5204 # SOLV-1591-TIP3-OH2-OT SOLV-1591-TIP3-H2-HT - 3626 72 5205 5206 # SOLV-1592-TIP3-OH2-OT SOLV-1592-TIP3-H1-HT - 3627 72 5205 5207 # SOLV-1592-TIP3-OH2-OT SOLV-1592-TIP3-H2-HT - 3628 72 5208 5209 # SOLV-1593-TIP3-OH2-OT SOLV-1593-TIP3-H1-HT - 3629 72 5208 5210 # SOLV-1593-TIP3-OH2-OT SOLV-1593-TIP3-H2-HT - 3630 72 5211 5212 # SOLV-1594-TIP3-OH2-OT SOLV-1594-TIP3-H1-HT - 3631 72 5211 5213 # SOLV-1594-TIP3-OH2-OT SOLV-1594-TIP3-H2-HT - 3632 72 5214 5215 # SOLV-1595-TIP3-OH2-OT SOLV-1595-TIP3-H1-HT - 3633 72 5214 5216 # SOLV-1595-TIP3-OH2-OT SOLV-1595-TIP3-H2-HT - 3634 72 5217 5218 # SOLV-1596-TIP3-OH2-OT SOLV-1596-TIP3-H1-HT - 3635 72 5217 5219 # SOLV-1596-TIP3-OH2-OT SOLV-1596-TIP3-H2-HT - 3636 72 5220 5221 # SOLV-1597-TIP3-OH2-OT SOLV-1597-TIP3-H1-HT - 3637 72 5220 5222 # SOLV-1597-TIP3-OH2-OT SOLV-1597-TIP3-H2-HT - 3638 72 5223 5224 # SOLV-1598-TIP3-OH2-OT SOLV-1598-TIP3-H1-HT - 3639 72 5223 5225 # SOLV-1598-TIP3-OH2-OT SOLV-1598-TIP3-H2-HT - 3640 72 5226 5227 # SOLV-1599-TIP3-OH2-OT SOLV-1599-TIP3-H1-HT - 3641 72 5226 5228 # SOLV-1599-TIP3-OH2-OT SOLV-1599-TIP3-H2-HT - 3642 72 5229 5230 # SOLV-1600-TIP3-OH2-OT SOLV-1600-TIP3-H1-HT - 3643 72 5229 5231 # SOLV-1600-TIP3-OH2-OT SOLV-1600-TIP3-H2-HT - 3644 72 5232 5233 # SOLV-1601-TIP3-OH2-OT SOLV-1601-TIP3-H1-HT - 3645 72 5232 5234 # SOLV-1601-TIP3-OH2-OT SOLV-1601-TIP3-H2-HT - 3646 72 5235 5236 # SOLV-1602-TIP3-OH2-OT SOLV-1602-TIP3-H1-HT - 3647 72 5235 5237 # SOLV-1602-TIP3-OH2-OT SOLV-1602-TIP3-H2-HT - 3648 72 5238 5239 # SOLV-1603-TIP3-OH2-OT SOLV-1603-TIP3-H1-HT - 3649 72 5238 5240 # SOLV-1603-TIP3-OH2-OT SOLV-1603-TIP3-H2-HT - 3650 72 5241 5242 # SOLV-1604-TIP3-OH2-OT SOLV-1604-TIP3-H1-HT - 3651 72 5241 5243 # SOLV-1604-TIP3-OH2-OT SOLV-1604-TIP3-H2-HT - 3652 72 5244 5245 # SOLV-1605-TIP3-OH2-OT SOLV-1605-TIP3-H1-HT - 3653 72 5244 5246 # SOLV-1605-TIP3-OH2-OT SOLV-1605-TIP3-H2-HT - 3654 72 5247 5248 # SOLV-1606-TIP3-OH2-OT SOLV-1606-TIP3-H1-HT - 3655 72 5247 5249 # SOLV-1606-TIP3-OH2-OT SOLV-1606-TIP3-H2-HT - 3656 72 5250 5251 # SOLV-1607-TIP3-OH2-OT SOLV-1607-TIP3-H1-HT - 3657 72 5250 5252 # SOLV-1607-TIP3-OH2-OT SOLV-1607-TIP3-H2-HT - 3658 72 5253 5254 # SOLV-1608-TIP3-OH2-OT SOLV-1608-TIP3-H1-HT - 3659 72 5253 5255 # SOLV-1608-TIP3-OH2-OT SOLV-1608-TIP3-H2-HT - 3660 72 5256 5257 # SOLV-1609-TIP3-OH2-OT SOLV-1609-TIP3-H1-HT - 3661 72 5256 5258 # SOLV-1609-TIP3-OH2-OT SOLV-1609-TIP3-H2-HT - 3662 72 5259 5260 # SOLV-1610-TIP3-OH2-OT SOLV-1610-TIP3-H1-HT - 3663 72 5259 5261 # SOLV-1610-TIP3-OH2-OT SOLV-1610-TIP3-H2-HT - 3664 72 5262 5263 # SOLV-1611-TIP3-OH2-OT SOLV-1611-TIP3-H1-HT - 3665 72 5262 5264 # SOLV-1611-TIP3-OH2-OT SOLV-1611-TIP3-H2-HT - 3666 72 5265 5266 # SOLV-1612-TIP3-OH2-OT SOLV-1612-TIP3-H1-HT - 3667 72 5265 5267 # SOLV-1612-TIP3-OH2-OT SOLV-1612-TIP3-H2-HT - 3668 72 5268 5269 # SOLV-1613-TIP3-OH2-OT SOLV-1613-TIP3-H1-HT - 3669 72 5268 5270 # SOLV-1613-TIP3-OH2-OT SOLV-1613-TIP3-H2-HT - 3670 72 5271 5272 # SOLV-1614-TIP3-OH2-OT SOLV-1614-TIP3-H1-HT - 3671 72 5271 5273 # SOLV-1614-TIP3-OH2-OT SOLV-1614-TIP3-H2-HT - 3672 72 5274 5275 # SOLV-1615-TIP3-OH2-OT SOLV-1615-TIP3-H1-HT - 3673 72 5274 5276 # SOLV-1615-TIP3-OH2-OT SOLV-1615-TIP3-H2-HT - 3674 72 5277 5278 # SOLV-1616-TIP3-OH2-OT SOLV-1616-TIP3-H1-HT - 3675 72 5277 5279 # SOLV-1616-TIP3-OH2-OT SOLV-1616-TIP3-H2-HT - 3676 72 5280 5281 # SOLV-1617-TIP3-OH2-OT SOLV-1617-TIP3-H1-HT - 3677 72 5280 5282 # SOLV-1617-TIP3-OH2-OT SOLV-1617-TIP3-H2-HT - 3678 72 5283 5284 # SOLV-1618-TIP3-OH2-OT SOLV-1618-TIP3-H1-HT - 3679 72 5283 5285 # SOLV-1618-TIP3-OH2-OT SOLV-1618-TIP3-H2-HT - 3680 72 5286 5287 # SOLV-1619-TIP3-OH2-OT SOLV-1619-TIP3-H1-HT - 3681 72 5286 5288 # SOLV-1619-TIP3-OH2-OT SOLV-1619-TIP3-H2-HT - 3682 72 5289 5290 # SOLV-1620-TIP3-OH2-OT SOLV-1620-TIP3-H1-HT - 3683 72 5289 5291 # SOLV-1620-TIP3-OH2-OT SOLV-1620-TIP3-H2-HT - 3684 72 5292 5293 # SOLV-1621-TIP3-OH2-OT SOLV-1621-TIP3-H1-HT - 3685 72 5292 5294 # SOLV-1621-TIP3-OH2-OT SOLV-1621-TIP3-H2-HT - 3686 72 5295 5296 # SOLV-1622-TIP3-OH2-OT SOLV-1622-TIP3-H1-HT - 3687 72 5295 5297 # SOLV-1622-TIP3-OH2-OT SOLV-1622-TIP3-H2-HT - 3688 72 5298 5299 # SOLV-1623-TIP3-OH2-OT SOLV-1623-TIP3-H1-HT - 3689 72 5298 5300 # SOLV-1623-TIP3-OH2-OT SOLV-1623-TIP3-H2-HT - 3690 72 5301 5302 # SOLV-1624-TIP3-OH2-OT SOLV-1624-TIP3-H1-HT - 3691 72 5301 5303 # SOLV-1624-TIP3-OH2-OT SOLV-1624-TIP3-H2-HT - 3692 72 5304 5305 # SOLV-1625-TIP3-OH2-OT SOLV-1625-TIP3-H1-HT - 3693 72 5304 5306 # SOLV-1625-TIP3-OH2-OT SOLV-1625-TIP3-H2-HT - 3694 72 5307 5308 # SOLV-1626-TIP3-OH2-OT SOLV-1626-TIP3-H1-HT - 3695 72 5307 5309 # SOLV-1626-TIP3-OH2-OT SOLV-1626-TIP3-H2-HT - 3696 72 5310 5311 # SOLV-1627-TIP3-OH2-OT SOLV-1627-TIP3-H1-HT - 3697 72 5310 5312 # SOLV-1627-TIP3-OH2-OT SOLV-1627-TIP3-H2-HT - 3698 72 5313 5314 # SOLV-1628-TIP3-OH2-OT SOLV-1628-TIP3-H1-HT - 3699 72 5313 5315 # SOLV-1628-TIP3-OH2-OT SOLV-1628-TIP3-H2-HT - 3700 72 5316 5317 # SOLV-1629-TIP3-OH2-OT SOLV-1629-TIP3-H1-HT - 3701 72 5316 5318 # SOLV-1629-TIP3-OH2-OT SOLV-1629-TIP3-H2-HT - 3702 72 5319 5320 # SOLV-1630-TIP3-OH2-OT SOLV-1630-TIP3-H1-HT - 3703 72 5319 5321 # SOLV-1630-TIP3-OH2-OT SOLV-1630-TIP3-H2-HT - 3704 72 5322 5323 # SOLV-1631-TIP3-OH2-OT SOLV-1631-TIP3-H1-HT - 3705 72 5322 5324 # SOLV-1631-TIP3-OH2-OT SOLV-1631-TIP3-H2-HT - 3706 72 5325 5326 # SOLV-1632-TIP3-OH2-OT SOLV-1632-TIP3-H1-HT - 3707 72 5325 5327 # SOLV-1632-TIP3-OH2-OT SOLV-1632-TIP3-H2-HT - 3708 72 5328 5329 # SOLV-1633-TIP3-OH2-OT SOLV-1633-TIP3-H1-HT - 3709 72 5328 5330 # SOLV-1633-TIP3-OH2-OT SOLV-1633-TIP3-H2-HT - 3710 72 5331 5332 # SOLV-1634-TIP3-OH2-OT SOLV-1634-TIP3-H1-HT - 3711 72 5331 5333 # SOLV-1634-TIP3-OH2-OT SOLV-1634-TIP3-H2-HT - 3712 72 5334 5335 # SOLV-1635-TIP3-OH2-OT SOLV-1635-TIP3-H1-HT - 3713 72 5334 5336 # SOLV-1635-TIP3-OH2-OT SOLV-1635-TIP3-H2-HT - 3714 72 5337 5338 # SOLV-1636-TIP3-OH2-OT SOLV-1636-TIP3-H1-HT - 3715 72 5337 5339 # SOLV-1636-TIP3-OH2-OT SOLV-1636-TIP3-H2-HT - 3716 72 5340 5341 # SOLV-1637-TIP3-OH2-OT SOLV-1637-TIP3-H1-HT - 3717 72 5340 5342 # SOLV-1637-TIP3-OH2-OT SOLV-1637-TIP3-H2-HT - 3718 72 5343 5344 # SOLV-1638-TIP3-OH2-OT SOLV-1638-TIP3-H1-HT - 3719 72 5343 5345 # SOLV-1638-TIP3-OH2-OT SOLV-1638-TIP3-H2-HT - 3720 72 5346 5347 # SOLV-1639-TIP3-OH2-OT SOLV-1639-TIP3-H1-HT - 3721 72 5346 5348 # SOLV-1639-TIP3-OH2-OT SOLV-1639-TIP3-H2-HT - 3722 72 5349 5350 # SOLV-1640-TIP3-OH2-OT SOLV-1640-TIP3-H1-HT - 3723 72 5349 5351 # SOLV-1640-TIP3-OH2-OT SOLV-1640-TIP3-H2-HT - 3724 72 5352 5353 # SOLV-1641-TIP3-OH2-OT SOLV-1641-TIP3-H1-HT - 3725 72 5352 5354 # SOLV-1641-TIP3-OH2-OT SOLV-1641-TIP3-H2-HT - 3726 72 5355 5356 # SOLV-1642-TIP3-OH2-OT SOLV-1642-TIP3-H1-HT - 3727 72 5355 5357 # SOLV-1642-TIP3-OH2-OT SOLV-1642-TIP3-H2-HT - 3728 72 5358 5359 # SOLV-1643-TIP3-OH2-OT SOLV-1643-TIP3-H1-HT - 3729 72 5358 5360 # SOLV-1643-TIP3-OH2-OT SOLV-1643-TIP3-H2-HT - 3730 72 5361 5362 # SOLV-1644-TIP3-OH2-OT SOLV-1644-TIP3-H1-HT - 3731 72 5361 5363 # SOLV-1644-TIP3-OH2-OT SOLV-1644-TIP3-H2-HT - 3732 72 5364 5365 # SOLV-1645-TIP3-OH2-OT SOLV-1645-TIP3-H1-HT - 3733 72 5364 5366 # SOLV-1645-TIP3-OH2-OT SOLV-1645-TIP3-H2-HT - 3734 72 5367 5368 # SOLV-1646-TIP3-OH2-OT SOLV-1646-TIP3-H1-HT - 3735 72 5367 5369 # SOLV-1646-TIP3-OH2-OT SOLV-1646-TIP3-H2-HT - 3736 72 5370 5371 # SOLV-1647-TIP3-OH2-OT SOLV-1647-TIP3-H1-HT - 3737 72 5370 5372 # SOLV-1647-TIP3-OH2-OT SOLV-1647-TIP3-H2-HT - 3738 72 5373 5374 # SOLV-1648-TIP3-OH2-OT SOLV-1648-TIP3-H1-HT - 3739 72 5373 5375 # SOLV-1648-TIP3-OH2-OT SOLV-1648-TIP3-H2-HT - 3740 72 5376 5377 # SOLV-1649-TIP3-OH2-OT SOLV-1649-TIP3-H1-HT - 3741 72 5376 5378 # SOLV-1649-TIP3-OH2-OT SOLV-1649-TIP3-H2-HT - 3742 72 5379 5380 # SOLV-1650-TIP3-OH2-OT SOLV-1650-TIP3-H1-HT - 3743 72 5379 5381 # SOLV-1650-TIP3-OH2-OT SOLV-1650-TIP3-H2-HT - 3744 72 5382 5383 # SOLV-1651-TIP3-OH2-OT SOLV-1651-TIP3-H1-HT - 3745 72 5382 5384 # SOLV-1651-TIP3-OH2-OT SOLV-1651-TIP3-H2-HT - 3746 72 5385 5386 # SOLV-1652-TIP3-OH2-OT SOLV-1652-TIP3-H1-HT - 3747 72 5385 5387 # SOLV-1652-TIP3-OH2-OT SOLV-1652-TIP3-H2-HT - 3748 72 5388 5389 # SOLV-1653-TIP3-OH2-OT SOLV-1653-TIP3-H1-HT - 3749 72 5388 5390 # SOLV-1653-TIP3-OH2-OT SOLV-1653-TIP3-H2-HT - 3750 72 5391 5392 # SOLV-1654-TIP3-OH2-OT SOLV-1654-TIP3-H1-HT - 3751 72 5391 5393 # SOLV-1654-TIP3-OH2-OT SOLV-1654-TIP3-H2-HT - 3752 72 5394 5395 # SOLV-1655-TIP3-OH2-OT SOLV-1655-TIP3-H1-HT - 3753 72 5394 5396 # SOLV-1655-TIP3-OH2-OT SOLV-1655-TIP3-H2-HT - 3754 72 5397 5398 # SOLV-1656-TIP3-OH2-OT SOLV-1656-TIP3-H1-HT - 3755 72 5397 5399 # SOLV-1656-TIP3-OH2-OT SOLV-1656-TIP3-H2-HT - 3756 72 5400 5401 # SOLV-1657-TIP3-OH2-OT SOLV-1657-TIP3-H1-HT - 3757 72 5400 5402 # SOLV-1657-TIP3-OH2-OT SOLV-1657-TIP3-H2-HT - 3758 72 5403 5404 # SOLV-1658-TIP3-OH2-OT SOLV-1658-TIP3-H1-HT - 3759 72 5403 5405 # SOLV-1658-TIP3-OH2-OT SOLV-1658-TIP3-H2-HT - 3760 72 5406 5407 # SOLV-1659-TIP3-OH2-OT SOLV-1659-TIP3-H1-HT - 3761 72 5406 5408 # SOLV-1659-TIP3-OH2-OT SOLV-1659-TIP3-H2-HT - 3762 72 5409 5410 # SOLV-1660-TIP3-OH2-OT SOLV-1660-TIP3-H1-HT - 3763 72 5409 5411 # SOLV-1660-TIP3-OH2-OT SOLV-1660-TIP3-H2-HT - 3764 72 5412 5413 # SOLV-1661-TIP3-OH2-OT SOLV-1661-TIP3-H1-HT - 3765 72 5412 5414 # SOLV-1661-TIP3-OH2-OT SOLV-1661-TIP3-H2-HT - 3766 72 5415 5416 # SOLV-1662-TIP3-OH2-OT SOLV-1662-TIP3-H1-HT - 3767 72 5415 5417 # SOLV-1662-TIP3-OH2-OT SOLV-1662-TIP3-H2-HT - 3768 72 5418 5419 # SOLV-1663-TIP3-OH2-OT SOLV-1663-TIP3-H1-HT - 3769 72 5418 5420 # SOLV-1663-TIP3-OH2-OT SOLV-1663-TIP3-H2-HT - 3770 72 5421 5422 # SOLV-1664-TIP3-OH2-OT SOLV-1664-TIP3-H1-HT - 3771 72 5421 5423 # SOLV-1664-TIP3-OH2-OT SOLV-1664-TIP3-H2-HT - 3772 72 5424 5425 # SOLV-1665-TIP3-OH2-OT SOLV-1665-TIP3-H1-HT - 3773 72 5424 5426 # SOLV-1665-TIP3-OH2-OT SOLV-1665-TIP3-H2-HT - 3774 72 5427 5428 # SOLV-1666-TIP3-OH2-OT SOLV-1666-TIP3-H1-HT - 3775 72 5427 5429 # SOLV-1666-TIP3-OH2-OT SOLV-1666-TIP3-H2-HT - 3776 72 5430 5431 # SOLV-1667-TIP3-OH2-OT SOLV-1667-TIP3-H1-HT - 3777 72 5430 5432 # SOLV-1667-TIP3-OH2-OT SOLV-1667-TIP3-H2-HT - 3778 72 5433 5434 # SOLV-1668-TIP3-OH2-OT SOLV-1668-TIP3-H1-HT - 3779 72 5433 5435 # SOLV-1668-TIP3-OH2-OT SOLV-1668-TIP3-H2-HT - 3780 72 5436 5437 # SOLV-1669-TIP3-OH2-OT SOLV-1669-TIP3-H1-HT - 3781 72 5436 5438 # SOLV-1669-TIP3-OH2-OT SOLV-1669-TIP3-H2-HT - 3782 72 5439 5440 # SOLV-1670-TIP3-OH2-OT SOLV-1670-TIP3-H1-HT - 3783 72 5439 5441 # SOLV-1670-TIP3-OH2-OT SOLV-1670-TIP3-H2-HT - 3784 72 5442 5443 # SOLV-1671-TIP3-OH2-OT SOLV-1671-TIP3-H1-HT - 3785 72 5442 5444 # SOLV-1671-TIP3-OH2-OT SOLV-1671-TIP3-H2-HT - 3786 72 5445 5446 # SOLV-1672-TIP3-OH2-OT SOLV-1672-TIP3-H1-HT - 3787 72 5445 5447 # SOLV-1672-TIP3-OH2-OT SOLV-1672-TIP3-H2-HT - 3788 72 5448 5449 # SOLV-1673-TIP3-OH2-OT SOLV-1673-TIP3-H1-HT - 3789 72 5448 5450 # SOLV-1673-TIP3-OH2-OT SOLV-1673-TIP3-H2-HT - 3790 72 5451 5452 # SOLV-1674-TIP3-OH2-OT SOLV-1674-TIP3-H1-HT - 3791 72 5451 5453 # SOLV-1674-TIP3-OH2-OT SOLV-1674-TIP3-H2-HT - 3792 72 5454 5455 # SOLV-1675-TIP3-OH2-OT SOLV-1675-TIP3-H1-HT - 3793 72 5454 5456 # SOLV-1675-TIP3-OH2-OT SOLV-1675-TIP3-H2-HT - 3794 72 5457 5458 # SOLV-1676-TIP3-OH2-OT SOLV-1676-TIP3-H1-HT - 3795 72 5457 5459 # SOLV-1676-TIP3-OH2-OT SOLV-1676-TIP3-H2-HT - 3796 72 5460 5461 # SOLV-1677-TIP3-OH2-OT SOLV-1677-TIP3-H1-HT - 3797 72 5460 5462 # SOLV-1677-TIP3-OH2-OT SOLV-1677-TIP3-H2-HT - 3798 72 5463 5464 # SOLV-1678-TIP3-OH2-OT SOLV-1678-TIP3-H1-HT - 3799 72 5463 5465 # SOLV-1678-TIP3-OH2-OT SOLV-1678-TIP3-H2-HT - 3800 72 5466 5467 # SOLV-1679-TIP3-OH2-OT SOLV-1679-TIP3-H1-HT - 3801 72 5466 5468 # SOLV-1679-TIP3-OH2-OT SOLV-1679-TIP3-H2-HT - 3802 72 5469 5470 # SOLV-1680-TIP3-OH2-OT SOLV-1680-TIP3-H1-HT - 3803 72 5469 5471 # SOLV-1680-TIP3-OH2-OT SOLV-1680-TIP3-H2-HT - 3804 72 5472 5473 # SOLV-1681-TIP3-OH2-OT SOLV-1681-TIP3-H1-HT - 3805 72 5472 5474 # SOLV-1681-TIP3-OH2-OT SOLV-1681-TIP3-H2-HT - 3806 72 5475 5476 # SOLV-1682-TIP3-OH2-OT SOLV-1682-TIP3-H1-HT - 3807 72 5475 5477 # SOLV-1682-TIP3-OH2-OT SOLV-1682-TIP3-H2-HT - 3808 72 5478 5479 # SOLV-1683-TIP3-OH2-OT SOLV-1683-TIP3-H1-HT - 3809 72 5478 5480 # SOLV-1683-TIP3-OH2-OT SOLV-1683-TIP3-H2-HT - 3810 72 5481 5482 # SOLV-1684-TIP3-OH2-OT SOLV-1684-TIP3-H1-HT - 3811 72 5481 5483 # SOLV-1684-TIP3-OH2-OT SOLV-1684-TIP3-H2-HT - 3812 72 5484 5485 # SOLV-1685-TIP3-OH2-OT SOLV-1685-TIP3-H1-HT - 3813 72 5484 5486 # SOLV-1685-TIP3-OH2-OT SOLV-1685-TIP3-H2-HT - 3814 72 5487 5488 # SOLV-1686-TIP3-OH2-OT SOLV-1686-TIP3-H1-HT - 3815 72 5487 5489 # SOLV-1686-TIP3-OH2-OT SOLV-1686-TIP3-H2-HT - 3816 72 5490 5491 # SOLV-1687-TIP3-OH2-OT SOLV-1687-TIP3-H1-HT - 3817 72 5490 5492 # SOLV-1687-TIP3-OH2-OT SOLV-1687-TIP3-H2-HT - 3818 72 5493 5494 # SOLV-1688-TIP3-OH2-OT SOLV-1688-TIP3-H1-HT - 3819 72 5493 5495 # SOLV-1688-TIP3-OH2-OT SOLV-1688-TIP3-H2-HT - 3820 72 5496 5497 # SOLV-1689-TIP3-OH2-OT SOLV-1689-TIP3-H1-HT - 3821 72 5496 5498 # SOLV-1689-TIP3-OH2-OT SOLV-1689-TIP3-H2-HT - 3822 72 5499 5500 # SOLV-1690-TIP3-OH2-OT SOLV-1690-TIP3-H1-HT - 3823 72 5499 5501 # SOLV-1690-TIP3-OH2-OT SOLV-1690-TIP3-H2-HT - 3824 72 5502 5503 # SOLV-1691-TIP3-OH2-OT SOLV-1691-TIP3-H1-HT - 3825 72 5502 5504 # SOLV-1691-TIP3-OH2-OT SOLV-1691-TIP3-H2-HT - 3826 72 5505 5506 # SOLV-1692-TIP3-OH2-OT SOLV-1692-TIP3-H1-HT - 3827 72 5505 5507 # SOLV-1692-TIP3-OH2-OT SOLV-1692-TIP3-H2-HT - 3828 72 5508 5509 # SOLV-1693-TIP3-OH2-OT SOLV-1693-TIP3-H1-HT - 3829 72 5508 5510 # SOLV-1693-TIP3-OH2-OT SOLV-1693-TIP3-H2-HT - 3830 72 5511 5512 # SOLV-1694-TIP3-OH2-OT SOLV-1694-TIP3-H1-HT - 3831 72 5511 5513 # SOLV-1694-TIP3-OH2-OT SOLV-1694-TIP3-H2-HT - 3832 72 5514 5515 # SOLV-1695-TIP3-OH2-OT SOLV-1695-TIP3-H1-HT - 3833 72 5514 5516 # SOLV-1695-TIP3-OH2-OT SOLV-1695-TIP3-H2-HT - 3834 72 5517 5518 # SOLV-1696-TIP3-OH2-OT SOLV-1696-TIP3-H1-HT - 3835 72 5517 5519 # SOLV-1696-TIP3-OH2-OT SOLV-1696-TIP3-H2-HT - 3836 72 5520 5521 # SOLV-1697-TIP3-OH2-OT SOLV-1697-TIP3-H1-HT - 3837 72 5520 5522 # SOLV-1697-TIP3-OH2-OT SOLV-1697-TIP3-H2-HT - 3838 72 5523 5524 # SOLV-1698-TIP3-OH2-OT SOLV-1698-TIP3-H1-HT - 3839 72 5523 5525 # SOLV-1698-TIP3-OH2-OT SOLV-1698-TIP3-H2-HT - 3840 72 5526 5527 # SOLV-1699-TIP3-OH2-OT SOLV-1699-TIP3-H1-HT - 3841 72 5526 5528 # SOLV-1699-TIP3-OH2-OT SOLV-1699-TIP3-H2-HT - 3842 72 5529 5530 # SOLV-1700-TIP3-OH2-OT SOLV-1700-TIP3-H1-HT - 3843 72 5529 5531 # SOLV-1700-TIP3-OH2-OT SOLV-1700-TIP3-H2-HT - 3844 72 5532 5533 # SOLV-1701-TIP3-OH2-OT SOLV-1701-TIP3-H1-HT - 3845 72 5532 5534 # SOLV-1701-TIP3-OH2-OT SOLV-1701-TIP3-H2-HT - 3846 72 5535 5536 # SOLV-1702-TIP3-OH2-OT SOLV-1702-TIP3-H1-HT - 3847 72 5535 5537 # SOLV-1702-TIP3-OH2-OT SOLV-1702-TIP3-H2-HT - 3848 72 5538 5539 # SOLV-1703-TIP3-OH2-OT SOLV-1703-TIP3-H1-HT - 3849 72 5538 5540 # SOLV-1703-TIP3-OH2-OT SOLV-1703-TIP3-H2-HT - 3850 72 5541 5542 # SOLV-1704-TIP3-OH2-OT SOLV-1704-TIP3-H1-HT - 3851 72 5541 5543 # SOLV-1704-TIP3-OH2-OT SOLV-1704-TIP3-H2-HT - 3852 72 5544 5545 # SOLV-1705-TIP3-OH2-OT SOLV-1705-TIP3-H1-HT - 3853 72 5544 5546 # SOLV-1705-TIP3-OH2-OT SOLV-1705-TIP3-H2-HT - 3854 72 5547 5548 # SOLV-1706-TIP3-OH2-OT SOLV-1706-TIP3-H1-HT - 3855 72 5547 5549 # SOLV-1706-TIP3-OH2-OT SOLV-1706-TIP3-H2-HT - 3856 72 5550 5551 # SOLV-1707-TIP3-OH2-OT SOLV-1707-TIP3-H1-HT - 3857 72 5550 5552 # SOLV-1707-TIP3-OH2-OT SOLV-1707-TIP3-H2-HT - 3858 72 5553 5554 # SOLV-1708-TIP3-OH2-OT SOLV-1708-TIP3-H1-HT - 3859 72 5553 5555 # SOLV-1708-TIP3-OH2-OT SOLV-1708-TIP3-H2-HT - 3860 72 5556 5557 # SOLV-1709-TIP3-OH2-OT SOLV-1709-TIP3-H1-HT - 3861 72 5556 5558 # SOLV-1709-TIP3-OH2-OT SOLV-1709-TIP3-H2-HT - 3862 72 5559 5560 # SOLV-1710-TIP3-OH2-OT SOLV-1710-TIP3-H1-HT - 3863 72 5559 5561 # SOLV-1710-TIP3-OH2-OT SOLV-1710-TIP3-H2-HT - 3864 72 5562 5563 # SOLV-1711-TIP3-OH2-OT SOLV-1711-TIP3-H1-HT - 3865 72 5562 5564 # SOLV-1711-TIP3-OH2-OT SOLV-1711-TIP3-H2-HT - 3866 72 5565 5566 # SOLV-1712-TIP3-OH2-OT SOLV-1712-TIP3-H1-HT - 3867 72 5565 5567 # SOLV-1712-TIP3-OH2-OT SOLV-1712-TIP3-H2-HT - 3868 72 5568 5569 # SOLV-1713-TIP3-OH2-OT SOLV-1713-TIP3-H1-HT - 3869 72 5568 5570 # SOLV-1713-TIP3-OH2-OT SOLV-1713-TIP3-H2-HT - 3870 72 5571 5572 # SOLV-1714-TIP3-OH2-OT SOLV-1714-TIP3-H1-HT - 3871 72 5571 5573 # SOLV-1714-TIP3-OH2-OT SOLV-1714-TIP3-H2-HT - 3872 72 5574 5575 # SOLV-1715-TIP3-OH2-OT SOLV-1715-TIP3-H1-HT - 3873 72 5574 5576 # SOLV-1715-TIP3-OH2-OT SOLV-1715-TIP3-H2-HT - 3874 72 5577 5578 # SOLV-1716-TIP3-OH2-OT SOLV-1716-TIP3-H1-HT - 3875 72 5577 5579 # SOLV-1716-TIP3-OH2-OT SOLV-1716-TIP3-H2-HT - 3876 72 5580 5581 # SOLV-1717-TIP3-OH2-OT SOLV-1717-TIP3-H1-HT - 3877 72 5580 5582 # SOLV-1717-TIP3-OH2-OT SOLV-1717-TIP3-H2-HT - 3878 72 5583 5584 # SOLV-1718-TIP3-OH2-OT SOLV-1718-TIP3-H1-HT - 3879 72 5583 5585 # SOLV-1718-TIP3-OH2-OT SOLV-1718-TIP3-H2-HT - 3880 72 5586 5587 # SOLV-1719-TIP3-OH2-OT SOLV-1719-TIP3-H1-HT - 3881 72 5586 5588 # SOLV-1719-TIP3-OH2-OT SOLV-1719-TIP3-H2-HT - 3882 72 5589 5590 # SOLV-1720-TIP3-OH2-OT SOLV-1720-TIP3-H1-HT - 3883 72 5589 5591 # SOLV-1720-TIP3-OH2-OT SOLV-1720-TIP3-H2-HT - 3884 72 5592 5593 # SOLV-1721-TIP3-OH2-OT SOLV-1721-TIP3-H1-HT - 3885 72 5592 5594 # SOLV-1721-TIP3-OH2-OT SOLV-1721-TIP3-H2-HT - 3886 72 5595 5596 # SOLV-1722-TIP3-OH2-OT SOLV-1722-TIP3-H1-HT - 3887 72 5595 5597 # SOLV-1722-TIP3-OH2-OT SOLV-1722-TIP3-H2-HT - 3888 72 5598 5599 # SOLV-1723-TIP3-OH2-OT SOLV-1723-TIP3-H1-HT - 3889 72 5598 5600 # SOLV-1723-TIP3-OH2-OT SOLV-1723-TIP3-H2-HT - 3890 72 5601 5602 # SOLV-1724-TIP3-OH2-OT SOLV-1724-TIP3-H1-HT - 3891 72 5601 5603 # SOLV-1724-TIP3-OH2-OT SOLV-1724-TIP3-H2-HT - 3892 72 5604 5605 # SOLV-1725-TIP3-OH2-OT SOLV-1725-TIP3-H1-HT - 3893 72 5604 5606 # SOLV-1725-TIP3-OH2-OT SOLV-1725-TIP3-H2-HT - 3894 72 5607 5608 # SOLV-1726-TIP3-OH2-OT SOLV-1726-TIP3-H1-HT - 3895 72 5607 5609 # SOLV-1726-TIP3-OH2-OT SOLV-1726-TIP3-H2-HT - 3896 72 5610 5611 # SOLV-1727-TIP3-OH2-OT SOLV-1727-TIP3-H1-HT - 3897 72 5610 5612 # SOLV-1727-TIP3-OH2-OT SOLV-1727-TIP3-H2-HT - 3898 72 5613 5614 # SOLV-1728-TIP3-OH2-OT SOLV-1728-TIP3-H1-HT - 3899 72 5613 5615 # SOLV-1728-TIP3-OH2-OT SOLV-1728-TIP3-H2-HT - 3900 72 5616 5617 # SOLV-1729-TIP3-OH2-OT SOLV-1729-TIP3-H1-HT - 3901 72 5616 5618 # SOLV-1729-TIP3-OH2-OT SOLV-1729-TIP3-H2-HT - 3902 72 5619 5620 # SOLV-1730-TIP3-OH2-OT SOLV-1730-TIP3-H1-HT - 3903 72 5619 5621 # SOLV-1730-TIP3-OH2-OT SOLV-1730-TIP3-H2-HT - 3904 72 5622 5623 # SOLV-1731-TIP3-OH2-OT SOLV-1731-TIP3-H1-HT - 3905 72 5622 5624 # SOLV-1731-TIP3-OH2-OT SOLV-1731-TIP3-H2-HT - 3906 72 5625 5626 # SOLV-1732-TIP3-OH2-OT SOLV-1732-TIP3-H1-HT - 3907 72 5625 5627 # SOLV-1732-TIP3-OH2-OT SOLV-1732-TIP3-H2-HT - 3908 72 5628 5629 # SOLV-1733-TIP3-OH2-OT SOLV-1733-TIP3-H1-HT - 3909 72 5628 5630 # SOLV-1733-TIP3-OH2-OT SOLV-1733-TIP3-H2-HT - 3910 72 5631 5632 # SOLV-1734-TIP3-OH2-OT SOLV-1734-TIP3-H1-HT - 3911 72 5631 5633 # SOLV-1734-TIP3-OH2-OT SOLV-1734-TIP3-H2-HT - 3912 72 5634 5635 # SOLV-1735-TIP3-OH2-OT SOLV-1735-TIP3-H1-HT - 3913 72 5634 5636 # SOLV-1735-TIP3-OH2-OT SOLV-1735-TIP3-H2-HT - 3914 72 5637 5638 # SOLV-1736-TIP3-OH2-OT SOLV-1736-TIP3-H1-HT - 3915 72 5637 5639 # SOLV-1736-TIP3-OH2-OT SOLV-1736-TIP3-H2-HT - 3916 72 5640 5641 # SOLV-1737-TIP3-OH2-OT SOLV-1737-TIP3-H1-HT - 3917 72 5640 5642 # SOLV-1737-TIP3-OH2-OT SOLV-1737-TIP3-H2-HT - 3918 72 5643 5644 # SOLV-1738-TIP3-OH2-OT SOLV-1738-TIP3-H1-HT - 3919 72 5643 5645 # SOLV-1738-TIP3-OH2-OT SOLV-1738-TIP3-H2-HT - 3920 72 5646 5647 # SOLV-1739-TIP3-OH2-OT SOLV-1739-TIP3-H1-HT - 3921 72 5646 5648 # SOLV-1739-TIP3-OH2-OT SOLV-1739-TIP3-H2-HT - 3922 72 5649 5650 # SOLV-1740-TIP3-OH2-OT SOLV-1740-TIP3-H1-HT - 3923 72 5649 5651 # SOLV-1740-TIP3-OH2-OT SOLV-1740-TIP3-H2-HT - 3924 72 5652 5653 # SOLV-1741-TIP3-OH2-OT SOLV-1741-TIP3-H1-HT - 3925 72 5652 5654 # SOLV-1741-TIP3-OH2-OT SOLV-1741-TIP3-H2-HT - 3926 72 5655 5656 # SOLV-1742-TIP3-OH2-OT SOLV-1742-TIP3-H1-HT - 3927 72 5655 5657 # SOLV-1742-TIP3-OH2-OT SOLV-1742-TIP3-H2-HT - 3928 72 5658 5659 # SOLV-1743-TIP3-OH2-OT SOLV-1743-TIP3-H1-HT - 3929 72 5658 5660 # SOLV-1743-TIP3-OH2-OT SOLV-1743-TIP3-H2-HT - 3930 72 5661 5662 # SOLV-1744-TIP3-OH2-OT SOLV-1744-TIP3-H1-HT - 3931 72 5661 5663 # SOLV-1744-TIP3-OH2-OT SOLV-1744-TIP3-H2-HT - 3932 72 5664 5665 # SOLV-1745-TIP3-OH2-OT SOLV-1745-TIP3-H1-HT - 3933 72 5664 5666 # SOLV-1745-TIP3-OH2-OT SOLV-1745-TIP3-H2-HT - 3934 72 5667 5668 # SOLV-1746-TIP3-OH2-OT SOLV-1746-TIP3-H1-HT - 3935 72 5667 5669 # SOLV-1746-TIP3-OH2-OT SOLV-1746-TIP3-H2-HT - 3936 72 5670 5671 # SOLV-1747-TIP3-OH2-OT SOLV-1747-TIP3-H1-HT - 3937 72 5670 5672 # SOLV-1747-TIP3-OH2-OT SOLV-1747-TIP3-H2-HT - 3938 72 5673 5674 # SOLV-1748-TIP3-OH2-OT SOLV-1748-TIP3-H1-HT - 3939 72 5673 5675 # SOLV-1748-TIP3-OH2-OT SOLV-1748-TIP3-H2-HT - 3940 72 5676 5677 # SOLV-1749-TIP3-OH2-OT SOLV-1749-TIP3-H1-HT - 3941 72 5676 5678 # SOLV-1749-TIP3-OH2-OT SOLV-1749-TIP3-H2-HT - 3942 72 5679 5680 # SOLV-1750-TIP3-OH2-OT SOLV-1750-TIP3-H1-HT - 3943 72 5679 5681 # SOLV-1750-TIP3-OH2-OT SOLV-1750-TIP3-H2-HT - 3944 72 5682 5683 # SOLV-1751-TIP3-OH2-OT SOLV-1751-TIP3-H1-HT - 3945 72 5682 5684 # SOLV-1751-TIP3-OH2-OT SOLV-1751-TIP3-H2-HT - 3946 72 5685 5686 # SOLV-1752-TIP3-OH2-OT SOLV-1752-TIP3-H1-HT - 3947 72 5685 5687 # SOLV-1752-TIP3-OH2-OT SOLV-1752-TIP3-H2-HT - 3948 72 5688 5689 # SOLV-1753-TIP3-OH2-OT SOLV-1753-TIP3-H1-HT - 3949 72 5688 5690 # SOLV-1753-TIP3-OH2-OT SOLV-1753-TIP3-H2-HT - 3950 72 5691 5692 # SOLV-1754-TIP3-OH2-OT SOLV-1754-TIP3-H1-HT - 3951 72 5691 5693 # SOLV-1754-TIP3-OH2-OT SOLV-1754-TIP3-H2-HT - 3952 72 5694 5695 # SOLV-1755-TIP3-OH2-OT SOLV-1755-TIP3-H1-HT - 3953 72 5694 5696 # SOLV-1755-TIP3-OH2-OT SOLV-1755-TIP3-H2-HT - 3954 72 5697 5698 # SOLV-1756-TIP3-OH2-OT SOLV-1756-TIP3-H1-HT - 3955 72 5697 5699 # SOLV-1756-TIP3-OH2-OT SOLV-1756-TIP3-H2-HT - 3956 72 5700 5701 # SOLV-1757-TIP3-OH2-OT SOLV-1757-TIP3-H1-HT - 3957 72 5700 5702 # SOLV-1757-TIP3-OH2-OT SOLV-1757-TIP3-H2-HT - 3958 72 5703 5704 # SOLV-1758-TIP3-OH2-OT SOLV-1758-TIP3-H1-HT - 3959 72 5703 5705 # SOLV-1758-TIP3-OH2-OT SOLV-1758-TIP3-H2-HT - 3960 72 5706 5707 # SOLV-1759-TIP3-OH2-OT SOLV-1759-TIP3-H1-HT - 3961 72 5706 5708 # SOLV-1759-TIP3-OH2-OT SOLV-1759-TIP3-H2-HT - 3962 72 5709 5710 # SOLV-1760-TIP3-OH2-OT SOLV-1760-TIP3-H1-HT - 3963 72 5709 5711 # SOLV-1760-TIP3-OH2-OT SOLV-1760-TIP3-H2-HT - 3964 72 5712 5713 # SOLV-1761-TIP3-OH2-OT SOLV-1761-TIP3-H1-HT - 3965 72 5712 5714 # SOLV-1761-TIP3-OH2-OT SOLV-1761-TIP3-H2-HT - 3966 72 5715 5716 # SOLV-1762-TIP3-OH2-OT SOLV-1762-TIP3-H1-HT - 3967 72 5715 5717 # SOLV-1762-TIP3-OH2-OT SOLV-1762-TIP3-H2-HT - 3968 72 5718 5719 # SOLV-1763-TIP3-OH2-OT SOLV-1763-TIP3-H1-HT - 3969 72 5718 5720 # SOLV-1763-TIP3-OH2-OT SOLV-1763-TIP3-H2-HT - 3970 72 5721 5722 # SOLV-1764-TIP3-OH2-OT SOLV-1764-TIP3-H1-HT - 3971 72 5721 5723 # SOLV-1764-TIP3-OH2-OT SOLV-1764-TIP3-H2-HT - 3972 72 5724 5725 # SOLV-1765-TIP3-OH2-OT SOLV-1765-TIP3-H1-HT - 3973 72 5724 5726 # SOLV-1765-TIP3-OH2-OT SOLV-1765-TIP3-H2-HT - 3974 72 5727 5728 # SOLV-1766-TIP3-OH2-OT SOLV-1766-TIP3-H1-HT - 3975 72 5727 5729 # SOLV-1766-TIP3-OH2-OT SOLV-1766-TIP3-H2-HT - 3976 72 5730 5731 # SOLV-1767-TIP3-OH2-OT SOLV-1767-TIP3-H1-HT - 3977 72 5730 5732 # SOLV-1767-TIP3-OH2-OT SOLV-1767-TIP3-H2-HT - 3978 72 5733 5734 # SOLV-1768-TIP3-OH2-OT SOLV-1768-TIP3-H1-HT - 3979 72 5733 5735 # SOLV-1768-TIP3-OH2-OT SOLV-1768-TIP3-H2-HT - 3980 72 5736 5737 # SOLV-1769-TIP3-OH2-OT SOLV-1769-TIP3-H1-HT - 3981 72 5736 5738 # SOLV-1769-TIP3-OH2-OT SOLV-1769-TIP3-H2-HT - 3982 72 5739 5740 # SOLV-1770-TIP3-OH2-OT SOLV-1770-TIP3-H1-HT - 3983 72 5739 5741 # SOLV-1770-TIP3-OH2-OT SOLV-1770-TIP3-H2-HT - 3984 72 5742 5743 # SOLV-1771-TIP3-OH2-OT SOLV-1771-TIP3-H1-HT - 3985 72 5742 5744 # SOLV-1771-TIP3-OH2-OT SOLV-1771-TIP3-H2-HT - 3986 72 5745 5746 # SOLV-1772-TIP3-OH2-OT SOLV-1772-TIP3-H1-HT - 3987 72 5745 5747 # SOLV-1772-TIP3-OH2-OT SOLV-1772-TIP3-H2-HT - 3988 72 5748 5749 # SOLV-1773-TIP3-OH2-OT SOLV-1773-TIP3-H1-HT - 3989 72 5748 5750 # SOLV-1773-TIP3-OH2-OT SOLV-1773-TIP3-H2-HT - 3990 72 5751 5752 # SOLV-1774-TIP3-OH2-OT SOLV-1774-TIP3-H1-HT - 3991 72 5751 5753 # SOLV-1774-TIP3-OH2-OT SOLV-1774-TIP3-H2-HT - 3992 72 5754 5755 # SOLV-1775-TIP3-OH2-OT SOLV-1775-TIP3-H1-HT - 3993 72 5754 5756 # SOLV-1775-TIP3-OH2-OT SOLV-1775-TIP3-H2-HT - 3994 72 5757 5758 # SOLV-1776-TIP3-OH2-OT SOLV-1776-TIP3-H1-HT - 3995 72 5757 5759 # SOLV-1776-TIP3-OH2-OT SOLV-1776-TIP3-H2-HT - 3996 72 5760 5761 # SOLV-1777-TIP3-OH2-OT SOLV-1777-TIP3-H1-HT - 3997 72 5760 5762 # SOLV-1777-TIP3-OH2-OT SOLV-1777-TIP3-H2-HT - 3998 72 5763 5764 # SOLV-1778-TIP3-OH2-OT SOLV-1778-TIP3-H1-HT - 3999 72 5763 5765 # SOLV-1778-TIP3-OH2-OT SOLV-1778-TIP3-H2-HT - 4000 72 5766 5767 # SOLV-1779-TIP3-OH2-OT SOLV-1779-TIP3-H1-HT - 4001 72 5766 5768 # SOLV-1779-TIP3-OH2-OT SOLV-1779-TIP3-H2-HT - 4002 72 5769 5770 # SOLV-1780-TIP3-OH2-OT SOLV-1780-TIP3-H1-HT - 4003 72 5769 5771 # SOLV-1780-TIP3-OH2-OT SOLV-1780-TIP3-H2-HT - 4004 72 5772 5773 # SOLV-1781-TIP3-OH2-OT SOLV-1781-TIP3-H1-HT - 4005 72 5772 5774 # SOLV-1781-TIP3-OH2-OT SOLV-1781-TIP3-H2-HT - 4006 72 5775 5776 # SOLV-1782-TIP3-OH2-OT SOLV-1782-TIP3-H1-HT - 4007 72 5775 5777 # SOLV-1782-TIP3-OH2-OT SOLV-1782-TIP3-H2-HT - 4008 72 5778 5779 # SOLV-1783-TIP3-OH2-OT SOLV-1783-TIP3-H1-HT - 4009 72 5778 5780 # SOLV-1783-TIP3-OH2-OT SOLV-1783-TIP3-H2-HT - 4010 72 5781 5782 # SOLV-1784-TIP3-OH2-OT SOLV-1784-TIP3-H1-HT - 4011 72 5781 5783 # SOLV-1784-TIP3-OH2-OT SOLV-1784-TIP3-H2-HT - 4012 72 5784 5785 # SOLV-1785-TIP3-OH2-OT SOLV-1785-TIP3-H1-HT - 4013 72 5784 5786 # SOLV-1785-TIP3-OH2-OT SOLV-1785-TIP3-H2-HT - 4014 72 5787 5788 # SOLV-1786-TIP3-OH2-OT SOLV-1786-TIP3-H1-HT - 4015 72 5787 5789 # SOLV-1786-TIP3-OH2-OT SOLV-1786-TIP3-H2-HT - 4016 72 5790 5791 # SOLV-1787-TIP3-OH2-OT SOLV-1787-TIP3-H1-HT - 4017 72 5790 5792 # SOLV-1787-TIP3-OH2-OT SOLV-1787-TIP3-H2-HT - 4018 72 5793 5794 # SOLV-1788-TIP3-OH2-OT SOLV-1788-TIP3-H1-HT - 4019 72 5793 5795 # SOLV-1788-TIP3-OH2-OT SOLV-1788-TIP3-H2-HT - 4020 72 5796 5797 # SOLV-1789-TIP3-OH2-OT SOLV-1789-TIP3-H1-HT - 4021 72 5796 5798 # SOLV-1789-TIP3-OH2-OT SOLV-1789-TIP3-H2-HT - 4022 72 5799 5800 # SOLV-1790-TIP3-OH2-OT SOLV-1790-TIP3-H1-HT - 4023 72 5799 5801 # SOLV-1790-TIP3-OH2-OT SOLV-1790-TIP3-H2-HT - 4024 72 5802 5803 # SOLV-1791-TIP3-OH2-OT SOLV-1791-TIP3-H1-HT - 4025 72 5802 5804 # SOLV-1791-TIP3-OH2-OT SOLV-1791-TIP3-H2-HT - 4026 72 5805 5806 # SOLV-1792-TIP3-OH2-OT SOLV-1792-TIP3-H1-HT - 4027 72 5805 5807 # SOLV-1792-TIP3-OH2-OT SOLV-1792-TIP3-H2-HT - 4028 72 5808 5809 # SOLV-1793-TIP3-OH2-OT SOLV-1793-TIP3-H1-HT - 4029 72 5808 5810 # SOLV-1793-TIP3-OH2-OT SOLV-1793-TIP3-H2-HT - 4030 72 5811 5812 # SOLV-1794-TIP3-OH2-OT SOLV-1794-TIP3-H1-HT - 4031 72 5811 5813 # SOLV-1794-TIP3-OH2-OT SOLV-1794-TIP3-H2-HT - 4032 72 5814 5815 # SOLV-1795-TIP3-OH2-OT SOLV-1795-TIP3-H1-HT - 4033 72 5814 5816 # SOLV-1795-TIP3-OH2-OT SOLV-1795-TIP3-H2-HT - 4034 72 5817 5818 # SOLV-1796-TIP3-OH2-OT SOLV-1796-TIP3-H1-HT - 4035 72 5817 5819 # SOLV-1796-TIP3-OH2-OT SOLV-1796-TIP3-H2-HT - 4036 72 5820 5821 # SOLV-1797-TIP3-OH2-OT SOLV-1797-TIP3-H1-HT - 4037 72 5820 5822 # SOLV-1797-TIP3-OH2-OT SOLV-1797-TIP3-H2-HT - 4038 72 5823 5824 # SOLV-1798-TIP3-OH2-OT SOLV-1798-TIP3-H1-HT - 4039 72 5823 5825 # SOLV-1798-TIP3-OH2-OT SOLV-1798-TIP3-H2-HT - 4040 72 5826 5827 # SOLV-1799-TIP3-OH2-OT SOLV-1799-TIP3-H1-HT - 4041 72 5826 5828 # SOLV-1799-TIP3-OH2-OT SOLV-1799-TIP3-H2-HT - 4042 72 5829 5830 # SOLV-1800-TIP3-OH2-OT SOLV-1800-TIP3-H1-HT - 4043 72 5829 5831 # SOLV-1800-TIP3-OH2-OT SOLV-1800-TIP3-H2-HT - 4044 72 5832 5833 # SOLV-1801-TIP3-OH2-OT SOLV-1801-TIP3-H1-HT - 4045 72 5832 5834 # SOLV-1801-TIP3-OH2-OT SOLV-1801-TIP3-H2-HT - 4046 72 5835 5836 # SOLV-1802-TIP3-OH2-OT SOLV-1802-TIP3-H1-HT - 4047 72 5835 5837 # SOLV-1802-TIP3-OH2-OT SOLV-1802-TIP3-H2-HT - 4048 72 5838 5839 # SOLV-1803-TIP3-OH2-OT SOLV-1803-TIP3-H1-HT - 4049 72 5838 5840 # SOLV-1803-TIP3-OH2-OT SOLV-1803-TIP3-H2-HT - 4050 72 5841 5842 # SOLV-1804-TIP3-OH2-OT SOLV-1804-TIP3-H1-HT - 4051 72 5841 5843 # SOLV-1804-TIP3-OH2-OT SOLV-1804-TIP3-H2-HT - 4052 72 5844 5845 # SOLV-1805-TIP3-OH2-OT SOLV-1805-TIP3-H1-HT - 4053 72 5844 5846 # SOLV-1805-TIP3-OH2-OT SOLV-1805-TIP3-H2-HT - 4054 72 5847 5848 # SOLV-1806-TIP3-OH2-OT SOLV-1806-TIP3-H1-HT - 4055 72 5847 5849 # SOLV-1806-TIP3-OH2-OT SOLV-1806-TIP3-H2-HT - 4056 72 5850 5851 # SOLV-1807-TIP3-OH2-OT SOLV-1807-TIP3-H1-HT - 4057 72 5850 5852 # SOLV-1807-TIP3-OH2-OT SOLV-1807-TIP3-H2-HT - 4058 72 5853 5854 # SOLV-1808-TIP3-OH2-OT SOLV-1808-TIP3-H1-HT - 4059 72 5853 5855 # SOLV-1808-TIP3-OH2-OT SOLV-1808-TIP3-H2-HT - 4060 72 5856 5857 # SOLV-1809-TIP3-OH2-OT SOLV-1809-TIP3-H1-HT - 4061 72 5856 5858 # SOLV-1809-TIP3-OH2-OT SOLV-1809-TIP3-H2-HT - 4062 72 5859 5860 # SOLV-1810-TIP3-OH2-OT SOLV-1810-TIP3-H1-HT - 4063 72 5859 5861 # SOLV-1810-TIP3-OH2-OT SOLV-1810-TIP3-H2-HT - 4064 72 5862 5863 # SOLV-1811-TIP3-OH2-OT SOLV-1811-TIP3-H1-HT - 4065 72 5862 5864 # SOLV-1811-TIP3-OH2-OT SOLV-1811-TIP3-H2-HT - 4066 72 5865 5866 # SOLV-1812-TIP3-OH2-OT SOLV-1812-TIP3-H1-HT - 4067 72 5865 5867 # SOLV-1812-TIP3-OH2-OT SOLV-1812-TIP3-H2-HT - 4068 72 5868 5869 # SOLV-1813-TIP3-OH2-OT SOLV-1813-TIP3-H1-HT - 4069 72 5868 5870 # SOLV-1813-TIP3-OH2-OT SOLV-1813-TIP3-H2-HT - 4070 72 5871 5872 # SOLV-1814-TIP3-OH2-OT SOLV-1814-TIP3-H1-HT - 4071 72 5871 5873 # SOLV-1814-TIP3-OH2-OT SOLV-1814-TIP3-H2-HT - 4072 72 5874 5875 # SOLV-1815-TIP3-OH2-OT SOLV-1815-TIP3-H1-HT - 4073 72 5874 5876 # SOLV-1815-TIP3-OH2-OT SOLV-1815-TIP3-H2-HT - 4074 72 5877 5878 # SOLV-1816-TIP3-OH2-OT SOLV-1816-TIP3-H1-HT - 4075 72 5877 5879 # SOLV-1816-TIP3-OH2-OT SOLV-1816-TIP3-H2-HT - 4076 72 5880 5881 # SOLV-1817-TIP3-OH2-OT SOLV-1817-TIP3-H1-HT - 4077 72 5880 5882 # SOLV-1817-TIP3-OH2-OT SOLV-1817-TIP3-H2-HT - 4078 72 5883 5884 # SOLV-1818-TIP3-OH2-OT SOLV-1818-TIP3-H1-HT - 4079 72 5883 5885 # SOLV-1818-TIP3-OH2-OT SOLV-1818-TIP3-H2-HT - 4080 72 5886 5887 # SOLV-1819-TIP3-OH2-OT SOLV-1819-TIP3-H1-HT - 4081 72 5886 5888 # SOLV-1819-TIP3-OH2-OT SOLV-1819-TIP3-H2-HT - 4082 72 5889 5890 # SOLV-1820-TIP3-OH2-OT SOLV-1820-TIP3-H1-HT - 4083 72 5889 5891 # SOLV-1820-TIP3-OH2-OT SOLV-1820-TIP3-H2-HT - 4084 72 5892 5893 # SOLV-1821-TIP3-OH2-OT SOLV-1821-TIP3-H1-HT - 4085 72 5892 5894 # SOLV-1821-TIP3-OH2-OT SOLV-1821-TIP3-H2-HT - 4086 72 5895 5896 # SOLV-1822-TIP3-OH2-OT SOLV-1822-TIP3-H1-HT - 4087 72 5895 5897 # SOLV-1822-TIP3-OH2-OT SOLV-1822-TIP3-H2-HT - 4088 72 5898 5899 # SOLV-1823-TIP3-OH2-OT SOLV-1823-TIP3-H1-HT - 4089 72 5898 5900 # SOLV-1823-TIP3-OH2-OT SOLV-1823-TIP3-H2-HT - 4090 72 5901 5902 # SOLV-1824-TIP3-OH2-OT SOLV-1824-TIP3-H1-HT - 4091 72 5901 5903 # SOLV-1824-TIP3-OH2-OT SOLV-1824-TIP3-H2-HT - 4092 72 5904 5905 # SOLV-1825-TIP3-OH2-OT SOLV-1825-TIP3-H1-HT - 4093 72 5904 5906 # SOLV-1825-TIP3-OH2-OT SOLV-1825-TIP3-H2-HT - 4094 72 5907 5908 # SOLV-1826-TIP3-OH2-OT SOLV-1826-TIP3-H1-HT - 4095 72 5907 5909 # SOLV-1826-TIP3-OH2-OT SOLV-1826-TIP3-H2-HT - 4096 72 5910 5911 # SOLV-1827-TIP3-OH2-OT SOLV-1827-TIP3-H1-HT - 4097 72 5910 5912 # SOLV-1827-TIP3-OH2-OT SOLV-1827-TIP3-H2-HT - 4098 72 5913 5914 # SOLV-1828-TIP3-OH2-OT SOLV-1828-TIP3-H1-HT - 4099 72 5913 5915 # SOLV-1828-TIP3-OH2-OT SOLV-1828-TIP3-H2-HT - 4100 72 5916 5917 # SOLV-1829-TIP3-OH2-OT SOLV-1829-TIP3-H1-HT - 4101 72 5916 5918 # SOLV-1829-TIP3-OH2-OT SOLV-1829-TIP3-H2-HT - 4102 72 5919 5920 # SOLV-1830-TIP3-OH2-OT SOLV-1830-TIP3-H1-HT - 4103 72 5919 5921 # SOLV-1830-TIP3-OH2-OT SOLV-1830-TIP3-H2-HT - 4104 72 5922 5923 # SOLV-1831-TIP3-OH2-OT SOLV-1831-TIP3-H1-HT - 4105 72 5922 5924 # SOLV-1831-TIP3-OH2-OT SOLV-1831-TIP3-H2-HT - 4106 72 5925 5926 # SOLV-1832-TIP3-OH2-OT SOLV-1832-TIP3-H1-HT - 4107 72 5925 5927 # SOLV-1832-TIP3-OH2-OT SOLV-1832-TIP3-H2-HT - 4108 72 5928 5929 # SOLV-1833-TIP3-OH2-OT SOLV-1833-TIP3-H1-HT - 4109 72 5928 5930 # SOLV-1833-TIP3-OH2-OT SOLV-1833-TIP3-H2-HT - 4110 72 5931 5932 # SOLV-1834-TIP3-OH2-OT SOLV-1834-TIP3-H1-HT - 4111 72 5931 5933 # SOLV-1834-TIP3-OH2-OT SOLV-1834-TIP3-H2-HT - 4112 72 5934 5935 # SOLV-1835-TIP3-OH2-OT SOLV-1835-TIP3-H1-HT - 4113 72 5934 5936 # SOLV-1835-TIP3-OH2-OT SOLV-1835-TIP3-H2-HT - 4114 72 5937 5938 # SOLV-1836-TIP3-OH2-OT SOLV-1836-TIP3-H1-HT - 4115 72 5937 5939 # SOLV-1836-TIP3-OH2-OT SOLV-1836-TIP3-H2-HT - 4116 72 5940 5941 # SOLV-1837-TIP3-OH2-OT SOLV-1837-TIP3-H1-HT - 4117 72 5940 5942 # SOLV-1837-TIP3-OH2-OT SOLV-1837-TIP3-H2-HT - 4118 72 5943 5944 # SOLV-1838-TIP3-OH2-OT SOLV-1838-TIP3-H1-HT - 4119 72 5943 5945 # SOLV-1838-TIP3-OH2-OT SOLV-1838-TIP3-H2-HT - 4120 72 5946 5947 # SOLV-1839-TIP3-OH2-OT SOLV-1839-TIP3-H1-HT - 4121 72 5946 5948 # SOLV-1839-TIP3-OH2-OT SOLV-1839-TIP3-H2-HT - 4122 72 5949 5950 # SOLV-1840-TIP3-OH2-OT SOLV-1840-TIP3-H1-HT - 4123 72 5949 5951 # SOLV-1840-TIP3-OH2-OT SOLV-1840-TIP3-H2-HT - 4124 72 5952 5953 # SOLV-1841-TIP3-OH2-OT SOLV-1841-TIP3-H1-HT - 4125 72 5952 5954 # SOLV-1841-TIP3-OH2-OT SOLV-1841-TIP3-H2-HT - 4126 72 5955 5956 # SOLV-1842-TIP3-OH2-OT SOLV-1842-TIP3-H1-HT - 4127 72 5955 5957 # SOLV-1842-TIP3-OH2-OT SOLV-1842-TIP3-H2-HT - 4128 72 5958 5959 # SOLV-1843-TIP3-OH2-OT SOLV-1843-TIP3-H1-HT - 4129 72 5958 5960 # SOLV-1843-TIP3-OH2-OT SOLV-1843-TIP3-H2-HT - 4130 72 5961 5962 # SOLV-1844-TIP3-OH2-OT SOLV-1844-TIP3-H1-HT - 4131 72 5961 5963 # SOLV-1844-TIP3-OH2-OT SOLV-1844-TIP3-H2-HT - 4132 72 5964 5965 # SOLV-1845-TIP3-OH2-OT SOLV-1845-TIP3-H1-HT - 4133 72 5964 5966 # SOLV-1845-TIP3-OH2-OT SOLV-1845-TIP3-H2-HT - 4134 72 5967 5968 # SOLV-1846-TIP3-OH2-OT SOLV-1846-TIP3-H1-HT - 4135 72 5967 5969 # SOLV-1846-TIP3-OH2-OT SOLV-1846-TIP3-H2-HT - 4136 72 5970 5971 # SOLV-1847-TIP3-OH2-OT SOLV-1847-TIP3-H1-HT - 4137 72 5970 5972 # SOLV-1847-TIP3-OH2-OT SOLV-1847-TIP3-H2-HT - 4138 72 5973 5974 # SOLV-1848-TIP3-OH2-OT SOLV-1848-TIP3-H1-HT - 4139 72 5973 5975 # SOLV-1848-TIP3-OH2-OT SOLV-1848-TIP3-H2-HT - 4140 72 5976 5977 # SOLV-1849-TIP3-OH2-OT SOLV-1849-TIP3-H1-HT - 4141 72 5976 5978 # SOLV-1849-TIP3-OH2-OT SOLV-1849-TIP3-H2-HT - 4142 72 5979 5980 # SOLV-1850-TIP3-OH2-OT SOLV-1850-TIP3-H1-HT - 4143 72 5979 5981 # SOLV-1850-TIP3-OH2-OT SOLV-1850-TIP3-H2-HT - 4144 72 5982 5983 # SOLV-1851-TIP3-OH2-OT SOLV-1851-TIP3-H1-HT - 4145 72 5982 5984 # SOLV-1851-TIP3-OH2-OT SOLV-1851-TIP3-H2-HT - 4146 72 5985 5986 # SOLV-1852-TIP3-OH2-OT SOLV-1852-TIP3-H1-HT - 4147 72 5985 5987 # SOLV-1852-TIP3-OH2-OT SOLV-1852-TIP3-H2-HT - 4148 72 5988 5989 # SOLV-1853-TIP3-OH2-OT SOLV-1853-TIP3-H1-HT - 4149 72 5988 5990 # SOLV-1853-TIP3-OH2-OT SOLV-1853-TIP3-H2-HT - 4150 72 5991 5992 # SOLV-1854-TIP3-OH2-OT SOLV-1854-TIP3-H1-HT - 4151 72 5991 5993 # SOLV-1854-TIP3-OH2-OT SOLV-1854-TIP3-H2-HT - 4152 72 5994 5995 # SOLV-1855-TIP3-OH2-OT SOLV-1855-TIP3-H1-HT - 4153 72 5994 5996 # SOLV-1855-TIP3-OH2-OT SOLV-1855-TIP3-H2-HT - 4154 72 5997 5998 # SOLV-1856-TIP3-OH2-OT SOLV-1856-TIP3-H1-HT - 4155 72 5997 5999 # SOLV-1856-TIP3-OH2-OT SOLV-1856-TIP3-H2-HT - 4156 72 6000 6001 # SOLV-1857-TIP3-OH2-OT SOLV-1857-TIP3-H1-HT - 4157 72 6000 6002 # SOLV-1857-TIP3-OH2-OT SOLV-1857-TIP3-H2-HT - 4158 72 6003 6004 # SOLV-1858-TIP3-OH2-OT SOLV-1858-TIP3-H1-HT - 4159 72 6003 6005 # SOLV-1858-TIP3-OH2-OT SOLV-1858-TIP3-H2-HT - 4160 72 6006 6007 # SOLV-1859-TIP3-OH2-OT SOLV-1859-TIP3-H1-HT - 4161 72 6006 6008 # SOLV-1859-TIP3-OH2-OT SOLV-1859-TIP3-H2-HT - 4162 72 6009 6010 # SOLV-1860-TIP3-OH2-OT SOLV-1860-TIP3-H1-HT - 4163 72 6009 6011 # SOLV-1860-TIP3-OH2-OT SOLV-1860-TIP3-H2-HT - 4164 72 6012 6013 # SOLV-1861-TIP3-OH2-OT SOLV-1861-TIP3-H1-HT - 4165 72 6012 6014 # SOLV-1861-TIP3-OH2-OT SOLV-1861-TIP3-H2-HT - 4166 72 6015 6016 # SOLV-1862-TIP3-OH2-OT SOLV-1862-TIP3-H1-HT - 4167 72 6015 6017 # SOLV-1862-TIP3-OH2-OT SOLV-1862-TIP3-H2-HT - 4168 72 6018 6019 # SOLV-1863-TIP3-OH2-OT SOLV-1863-TIP3-H1-HT - 4169 72 6018 6020 # SOLV-1863-TIP3-OH2-OT SOLV-1863-TIP3-H2-HT - 4170 72 6021 6022 # SOLV-1864-TIP3-OH2-OT SOLV-1864-TIP3-H1-HT - 4171 72 6021 6023 # SOLV-1864-TIP3-OH2-OT SOLV-1864-TIP3-H2-HT - 4172 72 6024 6025 # SOLV-1865-TIP3-OH2-OT SOLV-1865-TIP3-H1-HT - 4173 72 6024 6026 # SOLV-1865-TIP3-OH2-OT SOLV-1865-TIP3-H2-HT - 4174 72 6027 6028 # SOLV-1866-TIP3-OH2-OT SOLV-1866-TIP3-H1-HT - 4175 72 6027 6029 # SOLV-1866-TIP3-OH2-OT SOLV-1866-TIP3-H2-HT - 4176 72 6030 6031 # SOLV-1867-TIP3-OH2-OT SOLV-1867-TIP3-H1-HT - 4177 72 6030 6032 # SOLV-1867-TIP3-OH2-OT SOLV-1867-TIP3-H2-HT - 4178 72 6033 6034 # SOLV-1868-TIP3-OH2-OT SOLV-1868-TIP3-H1-HT - 4179 72 6033 6035 # SOLV-1868-TIP3-OH2-OT SOLV-1868-TIP3-H2-HT - 4180 72 6036 6037 # SOLV-1869-TIP3-OH2-OT SOLV-1869-TIP3-H1-HT - 4181 72 6036 6038 # SOLV-1869-TIP3-OH2-OT SOLV-1869-TIP3-H2-HT - 4182 72 6039 6040 # SOLV-1870-TIP3-OH2-OT SOLV-1870-TIP3-H1-HT - 4183 72 6039 6041 # SOLV-1870-TIP3-OH2-OT SOLV-1870-TIP3-H2-HT - 4184 72 6042 6043 # SOLV-1871-TIP3-OH2-OT SOLV-1871-TIP3-H1-HT - 4185 72 6042 6044 # SOLV-1871-TIP3-OH2-OT SOLV-1871-TIP3-H2-HT - 4186 72 6045 6046 # SOLV-1872-TIP3-OH2-OT SOLV-1872-TIP3-H1-HT - 4187 72 6045 6047 # SOLV-1872-TIP3-OH2-OT SOLV-1872-TIP3-H2-HT - 4188 72 6048 6049 # SOLV-1873-TIP3-OH2-OT SOLV-1873-TIP3-H1-HT - 4189 72 6048 6050 # SOLV-1873-TIP3-OH2-OT SOLV-1873-TIP3-H2-HT - 4190 72 6051 6052 # SOLV-1874-TIP3-OH2-OT SOLV-1874-TIP3-H1-HT - 4191 72 6051 6053 # SOLV-1874-TIP3-OH2-OT SOLV-1874-TIP3-H2-HT - 4192 72 6054 6055 # SOLV-1875-TIP3-OH2-OT SOLV-1875-TIP3-H1-HT - 4193 72 6054 6056 # SOLV-1875-TIP3-OH2-OT SOLV-1875-TIP3-H2-HT - 4194 72 6057 6058 # SOLV-1876-TIP3-OH2-OT SOLV-1876-TIP3-H1-HT - 4195 72 6057 6059 # SOLV-1876-TIP3-OH2-OT SOLV-1876-TIP3-H2-HT - 4196 72 6060 6061 # SOLV-1877-TIP3-OH2-OT SOLV-1877-TIP3-H1-HT - 4197 72 6060 6062 # SOLV-1877-TIP3-OH2-OT SOLV-1877-TIP3-H2-HT - 4198 72 6063 6064 # SOLV-1878-TIP3-OH2-OT SOLV-1878-TIP3-H1-HT - 4199 72 6063 6065 # SOLV-1878-TIP3-OH2-OT SOLV-1878-TIP3-H2-HT - 4200 72 6066 6067 # SOLV-1879-TIP3-OH2-OT SOLV-1879-TIP3-H1-HT - 4201 72 6066 6068 # SOLV-1879-TIP3-OH2-OT SOLV-1879-TIP3-H2-HT - 4202 72 6069 6070 # SOLV-1880-TIP3-OH2-OT SOLV-1880-TIP3-H1-HT - 4203 72 6069 6071 # SOLV-1880-TIP3-OH2-OT SOLV-1880-TIP3-H2-HT - 4204 72 6072 6073 # SOLV-1881-TIP3-OH2-OT SOLV-1881-TIP3-H1-HT - 4205 72 6072 6074 # SOLV-1881-TIP3-OH2-OT SOLV-1881-TIP3-H2-HT - 4206 72 6075 6076 # SOLV-1882-TIP3-OH2-OT SOLV-1882-TIP3-H1-HT - 4207 72 6075 6077 # SOLV-1882-TIP3-OH2-OT SOLV-1882-TIP3-H2-HT - 4208 72 6078 6079 # SOLV-1883-TIP3-OH2-OT SOLV-1883-TIP3-H1-HT - 4209 72 6078 6080 # SOLV-1883-TIP3-OH2-OT SOLV-1883-TIP3-H2-HT - 4210 72 6081 6082 # SOLV-1884-TIP3-OH2-OT SOLV-1884-TIP3-H1-HT - 4211 72 6081 6083 # SOLV-1884-TIP3-OH2-OT SOLV-1884-TIP3-H2-HT - 4212 72 6084 6085 # SOLV-1885-TIP3-OH2-OT SOLV-1885-TIP3-H1-HT - 4213 72 6084 6086 # SOLV-1885-TIP3-OH2-OT SOLV-1885-TIP3-H2-HT - 4214 72 6087 6088 # SOLV-1886-TIP3-OH2-OT SOLV-1886-TIP3-H1-HT - 4215 72 6087 6089 # SOLV-1886-TIP3-OH2-OT SOLV-1886-TIP3-H2-HT - 4216 72 6090 6091 # SOLV-1887-TIP3-OH2-OT SOLV-1887-TIP3-H1-HT - 4217 72 6090 6092 # SOLV-1887-TIP3-OH2-OT SOLV-1887-TIP3-H2-HT - 4218 72 6093 6094 # SOLV-1888-TIP3-OH2-OT SOLV-1888-TIP3-H1-HT - 4219 72 6093 6095 # SOLV-1888-TIP3-OH2-OT SOLV-1888-TIP3-H2-HT - 4220 72 6096 6097 # SOLV-1889-TIP3-OH2-OT SOLV-1889-TIP3-H1-HT - 4221 72 6096 6098 # SOLV-1889-TIP3-OH2-OT SOLV-1889-TIP3-H2-HT - 4222 72 6099 6100 # SOLV-1890-TIP3-OH2-OT SOLV-1890-TIP3-H1-HT - 4223 72 6099 6101 # SOLV-1890-TIP3-OH2-OT SOLV-1890-TIP3-H2-HT - 4224 72 6102 6103 # SOLV-1891-TIP3-OH2-OT SOLV-1891-TIP3-H1-HT - 4225 72 6102 6104 # SOLV-1891-TIP3-OH2-OT SOLV-1891-TIP3-H2-HT - 4226 72 6105 6106 # SOLV-1892-TIP3-OH2-OT SOLV-1892-TIP3-H1-HT - 4227 72 6105 6107 # SOLV-1892-TIP3-OH2-OT SOLV-1892-TIP3-H2-HT - 4228 72 6108 6109 # SOLV-1893-TIP3-OH2-OT SOLV-1893-TIP3-H1-HT - 4229 72 6108 6110 # SOLV-1893-TIP3-OH2-OT SOLV-1893-TIP3-H2-HT - 4230 72 6111 6112 # SOLV-1894-TIP3-OH2-OT SOLV-1894-TIP3-H1-HT - 4231 72 6111 6113 # SOLV-1894-TIP3-OH2-OT SOLV-1894-TIP3-H2-HT - 4232 72 6114 6115 # SOLV-1895-TIP3-OH2-OT SOLV-1895-TIP3-H1-HT - 4233 72 6114 6116 # SOLV-1895-TIP3-OH2-OT SOLV-1895-TIP3-H2-HT - 4234 72 6117 6118 # SOLV-1896-TIP3-OH2-OT SOLV-1896-TIP3-H1-HT - 4235 72 6117 6119 # SOLV-1896-TIP3-OH2-OT SOLV-1896-TIP3-H2-HT - 4236 72 6120 6121 # SOLV-1897-TIP3-OH2-OT SOLV-1897-TIP3-H1-HT - 4237 72 6120 6122 # SOLV-1897-TIP3-OH2-OT SOLV-1897-TIP3-H2-HT - 4238 72 6123 6124 # SOLV-1898-TIP3-OH2-OT SOLV-1898-TIP3-H1-HT - 4239 72 6123 6125 # SOLV-1898-TIP3-OH2-OT SOLV-1898-TIP3-H2-HT - 4240 72 6126 6127 # SOLV-1899-TIP3-OH2-OT SOLV-1899-TIP3-H1-HT - 4241 72 6126 6128 # SOLV-1899-TIP3-OH2-OT SOLV-1899-TIP3-H2-HT - 4242 72 6129 6130 # SOLV-1900-TIP3-OH2-OT SOLV-1900-TIP3-H1-HT - 4243 72 6129 6131 # SOLV-1900-TIP3-OH2-OT SOLV-1900-TIP3-H2-HT - 4244 72 6132 6133 # SOLV-1901-TIP3-OH2-OT SOLV-1901-TIP3-H1-HT - 4245 72 6132 6134 # SOLV-1901-TIP3-OH2-OT SOLV-1901-TIP3-H2-HT - 4246 72 6135 6136 # SOLV-1902-TIP3-OH2-OT SOLV-1902-TIP3-H1-HT - 4247 72 6135 6137 # SOLV-1902-TIP3-OH2-OT SOLV-1902-TIP3-H2-HT - 4248 72 6138 6139 # SOLV-1903-TIP3-OH2-OT SOLV-1903-TIP3-H1-HT - 4249 72 6138 6140 # SOLV-1903-TIP3-OH2-OT SOLV-1903-TIP3-H2-HT - 4250 72 6141 6142 # SOLV-1904-TIP3-OH2-OT SOLV-1904-TIP3-H1-HT - 4251 72 6141 6143 # SOLV-1904-TIP3-OH2-OT SOLV-1904-TIP3-H2-HT - 4252 72 6144 6145 # SOLV-1905-TIP3-OH2-OT SOLV-1905-TIP3-H1-HT - 4253 72 6144 6146 # SOLV-1905-TIP3-OH2-OT SOLV-1905-TIP3-H2-HT - 4254 72 6147 6148 # SOLV-1906-TIP3-OH2-OT SOLV-1906-TIP3-H1-HT - 4255 72 6147 6149 # SOLV-1906-TIP3-OH2-OT SOLV-1906-TIP3-H2-HT - 4256 72 6150 6151 # SOLV-1907-TIP3-OH2-OT SOLV-1907-TIP3-H1-HT - 4257 72 6150 6152 # SOLV-1907-TIP3-OH2-OT SOLV-1907-TIP3-H2-HT - 4258 72 6153 6154 # SOLV-1908-TIP3-OH2-OT SOLV-1908-TIP3-H1-HT - 4259 72 6153 6155 # SOLV-1908-TIP3-OH2-OT SOLV-1908-TIP3-H2-HT - 4260 72 6156 6157 # SOLV-1909-TIP3-OH2-OT SOLV-1909-TIP3-H1-HT - 4261 72 6156 6158 # SOLV-1909-TIP3-OH2-OT SOLV-1909-TIP3-H2-HT - 4262 72 6159 6160 # SOLV-1910-TIP3-OH2-OT SOLV-1910-TIP3-H1-HT - 4263 72 6159 6161 # SOLV-1910-TIP3-OH2-OT SOLV-1910-TIP3-H2-HT - 4264 72 6162 6163 # SOLV-1911-TIP3-OH2-OT SOLV-1911-TIP3-H1-HT - 4265 72 6162 6164 # SOLV-1911-TIP3-OH2-OT SOLV-1911-TIP3-H2-HT - 4266 72 6165 6166 # SOLV-1912-TIP3-OH2-OT SOLV-1912-TIP3-H1-HT - 4267 72 6165 6167 # SOLV-1912-TIP3-OH2-OT SOLV-1912-TIP3-H2-HT - 4268 72 6168 6169 # SOLV-1913-TIP3-OH2-OT SOLV-1913-TIP3-H1-HT - 4269 72 6168 6170 # SOLV-1913-TIP3-OH2-OT SOLV-1913-TIP3-H2-HT - 4270 72 6171 6172 # SOLV-1914-TIP3-OH2-OT SOLV-1914-TIP3-H1-HT - 4271 72 6171 6173 # SOLV-1914-TIP3-OH2-OT SOLV-1914-TIP3-H2-HT - 4272 72 6174 6175 # SOLV-1915-TIP3-OH2-OT SOLV-1915-TIP3-H1-HT - 4273 72 6174 6176 # SOLV-1915-TIP3-OH2-OT SOLV-1915-TIP3-H2-HT - 4274 72 6177 6178 # SOLV-1916-TIP3-OH2-OT SOLV-1916-TIP3-H1-HT - 4275 72 6177 6179 # SOLV-1916-TIP3-OH2-OT SOLV-1916-TIP3-H2-HT - 4276 72 6180 6181 # SOLV-1917-TIP3-OH2-OT SOLV-1917-TIP3-H1-HT - 4277 72 6180 6182 # SOLV-1917-TIP3-OH2-OT SOLV-1917-TIP3-H2-HT - 4278 72 6183 6184 # SOLV-1918-TIP3-OH2-OT SOLV-1918-TIP3-H1-HT - 4279 72 6183 6185 # SOLV-1918-TIP3-OH2-OT SOLV-1918-TIP3-H2-HT - 4280 72 6186 6187 # SOLV-1919-TIP3-OH2-OT SOLV-1919-TIP3-H1-HT - 4281 72 6186 6188 # SOLV-1919-TIP3-OH2-OT SOLV-1919-TIP3-H2-HT - 4282 72 6189 6190 # SOLV-1920-TIP3-OH2-OT SOLV-1920-TIP3-H1-HT - 4283 72 6189 6191 # SOLV-1920-TIP3-OH2-OT SOLV-1920-TIP3-H2-HT - 4284 72 6192 6193 # SOLV-1921-TIP3-OH2-OT SOLV-1921-TIP3-H1-HT - 4285 72 6192 6194 # SOLV-1921-TIP3-OH2-OT SOLV-1921-TIP3-H2-HT - 4286 72 6195 6196 # SOLV-1922-TIP3-OH2-OT SOLV-1922-TIP3-H1-HT - 4287 72 6195 6197 # SOLV-1922-TIP3-OH2-OT SOLV-1922-TIP3-H2-HT - 4288 72 6198 6199 # SOLV-1923-TIP3-OH2-OT SOLV-1923-TIP3-H1-HT - 4289 72 6198 6200 # SOLV-1923-TIP3-OH2-OT SOLV-1923-TIP3-H2-HT - 4290 72 6201 6202 # SOLV-1924-TIP3-OH2-OT SOLV-1924-TIP3-H1-HT - 4291 72 6201 6203 # SOLV-1924-TIP3-OH2-OT SOLV-1924-TIP3-H2-HT - 4292 72 6204 6205 # SOLV-1925-TIP3-OH2-OT SOLV-1925-TIP3-H1-HT - 4293 72 6204 6206 # SOLV-1925-TIP3-OH2-OT SOLV-1925-TIP3-H2-HT - 4294 72 6207 6208 # SOLV-1926-TIP3-OH2-OT SOLV-1926-TIP3-H1-HT - 4295 72 6207 6209 # SOLV-1926-TIP3-OH2-OT SOLV-1926-TIP3-H2-HT - 4296 72 6210 6211 # SOLV-1927-TIP3-OH2-OT SOLV-1927-TIP3-H1-HT - 4297 72 6210 6212 # SOLV-1927-TIP3-OH2-OT SOLV-1927-TIP3-H2-HT - 4298 72 6213 6214 # SOLV-1928-TIP3-OH2-OT SOLV-1928-TIP3-H1-HT - 4299 72 6213 6215 # SOLV-1928-TIP3-OH2-OT SOLV-1928-TIP3-H2-HT - 4300 72 6216 6217 # SOLV-1929-TIP3-OH2-OT SOLV-1929-TIP3-H1-HT - 4301 72 6216 6218 # SOLV-1929-TIP3-OH2-OT SOLV-1929-TIP3-H2-HT - 4302 72 6219 6220 # SOLV-1930-TIP3-OH2-OT SOLV-1930-TIP3-H1-HT - 4303 72 6219 6221 # SOLV-1930-TIP3-OH2-OT SOLV-1930-TIP3-H2-HT - 4304 72 6222 6223 # SOLV-1931-TIP3-OH2-OT SOLV-1931-TIP3-H1-HT - 4305 72 6222 6224 # SOLV-1931-TIP3-OH2-OT SOLV-1931-TIP3-H2-HT - 4306 72 6225 6226 # SOLV-1932-TIP3-OH2-OT SOLV-1932-TIP3-H1-HT - 4307 72 6225 6227 # SOLV-1932-TIP3-OH2-OT SOLV-1932-TIP3-H2-HT - 4308 72 6228 6229 # SOLV-1933-TIP3-OH2-OT SOLV-1933-TIP3-H1-HT - 4309 72 6228 6230 # SOLV-1933-TIP3-OH2-OT SOLV-1933-TIP3-H2-HT - 4310 72 6231 6232 # SOLV-1934-TIP3-OH2-OT SOLV-1934-TIP3-H1-HT - 4311 72 6231 6233 # SOLV-1934-TIP3-OH2-OT SOLV-1934-TIP3-H2-HT - 4312 72 6234 6235 # SOLV-1935-TIP3-OH2-OT SOLV-1935-TIP3-H1-HT - 4313 72 6234 6236 # SOLV-1935-TIP3-OH2-OT SOLV-1935-TIP3-H2-HT - 4314 72 6237 6238 # SOLV-1936-TIP3-OH2-OT SOLV-1936-TIP3-H1-HT - 4315 72 6237 6239 # SOLV-1936-TIP3-OH2-OT SOLV-1936-TIP3-H2-HT - 4316 72 6240 6241 # SOLV-1937-TIP3-OH2-OT SOLV-1937-TIP3-H1-HT - 4317 72 6240 6242 # SOLV-1937-TIP3-OH2-OT SOLV-1937-TIP3-H2-HT - 4318 72 6243 6244 # SOLV-1938-TIP3-OH2-OT SOLV-1938-TIP3-H1-HT - 4319 72 6243 6245 # SOLV-1938-TIP3-OH2-OT SOLV-1938-TIP3-H2-HT - 4320 72 6246 6247 # SOLV-1939-TIP3-OH2-OT SOLV-1939-TIP3-H1-HT - 4321 72 6246 6248 # SOLV-1939-TIP3-OH2-OT SOLV-1939-TIP3-H2-HT - 4322 72 6249 6250 # SOLV-1940-TIP3-OH2-OT SOLV-1940-TIP3-H1-HT - 4323 72 6249 6251 # SOLV-1940-TIP3-OH2-OT SOLV-1940-TIP3-H2-HT - 4324 72 6252 6253 # SOLV-1941-TIP3-OH2-OT SOLV-1941-TIP3-H1-HT - 4325 72 6252 6254 # SOLV-1941-TIP3-OH2-OT SOLV-1941-TIP3-H2-HT - 4326 72 6255 6256 # SOLV-1942-TIP3-OH2-OT SOLV-1942-TIP3-H1-HT - 4327 72 6255 6257 # SOLV-1942-TIP3-OH2-OT SOLV-1942-TIP3-H2-HT - 4328 72 6258 6259 # SOLV-1943-TIP3-OH2-OT SOLV-1943-TIP3-H1-HT - 4329 72 6258 6260 # SOLV-1943-TIP3-OH2-OT SOLV-1943-TIP3-H2-HT - 4330 72 6261 6262 # SOLV-1944-TIP3-OH2-OT SOLV-1944-TIP3-H1-HT - 4331 72 6261 6263 # SOLV-1944-TIP3-OH2-OT SOLV-1944-TIP3-H2-HT - 4332 72 6264 6265 # SOLV-1945-TIP3-OH2-OT SOLV-1945-TIP3-H1-HT - 4333 72 6264 6266 # SOLV-1945-TIP3-OH2-OT SOLV-1945-TIP3-H2-HT - 4334 72 6267 6268 # SOLV-1946-TIP3-OH2-OT SOLV-1946-TIP3-H1-HT - 4335 72 6267 6269 # SOLV-1946-TIP3-OH2-OT SOLV-1946-TIP3-H2-HT - 4336 72 6270 6271 # SOLV-1947-TIP3-OH2-OT SOLV-1947-TIP3-H1-HT - 4337 72 6270 6272 # SOLV-1947-TIP3-OH2-OT SOLV-1947-TIP3-H2-HT - 4338 72 6273 6274 # SOLV-1948-TIP3-OH2-OT SOLV-1948-TIP3-H1-HT - 4339 72 6273 6275 # SOLV-1948-TIP3-OH2-OT SOLV-1948-TIP3-H2-HT - 4340 72 6276 6277 # SOLV-1949-TIP3-OH2-OT SOLV-1949-TIP3-H1-HT - 4341 72 6276 6278 # SOLV-1949-TIP3-OH2-OT SOLV-1949-TIP3-H2-HT - 4342 72 6279 6280 # SOLV-1950-TIP3-OH2-OT SOLV-1950-TIP3-H1-HT - 4343 72 6279 6281 # SOLV-1950-TIP3-OH2-OT SOLV-1950-TIP3-H2-HT - 4344 72 6282 6283 # SOLV-1951-TIP3-OH2-OT SOLV-1951-TIP3-H1-HT - 4345 72 6282 6284 # SOLV-1951-TIP3-OH2-OT SOLV-1951-TIP3-H2-HT - 4346 72 6285 6286 # SOLV-1952-TIP3-OH2-OT SOLV-1952-TIP3-H1-HT - 4347 72 6285 6287 # SOLV-1952-TIP3-OH2-OT SOLV-1952-TIP3-H2-HT - 4348 72 6288 6289 # SOLV-1953-TIP3-OH2-OT SOLV-1953-TIP3-H1-HT - 4349 72 6288 6290 # SOLV-1953-TIP3-OH2-OT SOLV-1953-TIP3-H2-HT - 4350 72 6291 6292 # SOLV-1954-TIP3-OH2-OT SOLV-1954-TIP3-H1-HT - 4351 72 6291 6293 # SOLV-1954-TIP3-OH2-OT SOLV-1954-TIP3-H2-HT - 4352 72 6294 6295 # SOLV-1955-TIP3-OH2-OT SOLV-1955-TIP3-H1-HT - 4353 72 6294 6296 # SOLV-1955-TIP3-OH2-OT SOLV-1955-TIP3-H2-HT - 4354 72 6297 6298 # SOLV-1956-TIP3-OH2-OT SOLV-1956-TIP3-H1-HT - 4355 72 6297 6299 # SOLV-1956-TIP3-OH2-OT SOLV-1956-TIP3-H2-HT - 4356 72 6300 6301 # SOLV-1957-TIP3-OH2-OT SOLV-1957-TIP3-H1-HT - 4357 72 6300 6302 # SOLV-1957-TIP3-OH2-OT SOLV-1957-TIP3-H2-HT - 4358 72 6303 6304 # SOLV-1958-TIP3-OH2-OT SOLV-1958-TIP3-H1-HT - 4359 72 6303 6305 # SOLV-1958-TIP3-OH2-OT SOLV-1958-TIP3-H2-HT - 4360 72 6306 6307 # SOLV-1959-TIP3-OH2-OT SOLV-1959-TIP3-H1-HT - 4361 72 6306 6308 # SOLV-1959-TIP3-OH2-OT SOLV-1959-TIP3-H2-HT - 4362 72 6309 6310 # SOLV-1960-TIP3-OH2-OT SOLV-1960-TIP3-H1-HT - 4363 72 6309 6311 # SOLV-1960-TIP3-OH2-OT SOLV-1960-TIP3-H2-HT - 4364 72 6312 6313 # SOLV-1961-TIP3-OH2-OT SOLV-1961-TIP3-H1-HT - 4365 72 6312 6314 # SOLV-1961-TIP3-OH2-OT SOLV-1961-TIP3-H2-HT - 4366 72 6315 6316 # SOLV-1962-TIP3-OH2-OT SOLV-1962-TIP3-H1-HT - 4367 72 6315 6317 # SOLV-1962-TIP3-OH2-OT SOLV-1962-TIP3-H2-HT - 4368 72 6318 6319 # SOLV-1963-TIP3-OH2-OT SOLV-1963-TIP3-H1-HT - 4369 72 6318 6320 # SOLV-1963-TIP3-OH2-OT SOLV-1963-TIP3-H2-HT - 4370 72 6321 6322 # SOLV-1964-TIP3-OH2-OT SOLV-1964-TIP3-H1-HT - 4371 72 6321 6323 # SOLV-1964-TIP3-OH2-OT SOLV-1964-TIP3-H2-HT - 4372 72 6324 6325 # SOLV-1965-TIP3-OH2-OT SOLV-1965-TIP3-H1-HT - 4373 72 6324 6326 # SOLV-1965-TIP3-OH2-OT SOLV-1965-TIP3-H2-HT - 4374 72 6327 6328 # SOLV-1966-TIP3-OH2-OT SOLV-1966-TIP3-H1-HT - 4375 72 6327 6329 # SOLV-1966-TIP3-OH2-OT SOLV-1966-TIP3-H2-HT - 4376 72 6330 6331 # SOLV-1967-TIP3-OH2-OT SOLV-1967-TIP3-H1-HT - 4377 72 6330 6332 # SOLV-1967-TIP3-OH2-OT SOLV-1967-TIP3-H2-HT - 4378 72 6333 6334 # SOLV-1968-TIP3-OH2-OT SOLV-1968-TIP3-H1-HT - 4379 72 6333 6335 # SOLV-1968-TIP3-OH2-OT SOLV-1968-TIP3-H2-HT - 4380 72 6336 6337 # SOLV-1969-TIP3-OH2-OT SOLV-1969-TIP3-H1-HT - 4381 72 6336 6338 # SOLV-1969-TIP3-OH2-OT SOLV-1969-TIP3-H2-HT - 4382 72 6339 6340 # SOLV-1970-TIP3-OH2-OT SOLV-1970-TIP3-H1-HT - 4383 72 6339 6341 # SOLV-1970-TIP3-OH2-OT SOLV-1970-TIP3-H2-HT - 4384 72 6342 6343 # SOLV-1971-TIP3-OH2-OT SOLV-1971-TIP3-H1-HT - 4385 72 6342 6344 # SOLV-1971-TIP3-OH2-OT SOLV-1971-TIP3-H2-HT - 4386 72 6345 6346 # SOLV-1972-TIP3-OH2-OT SOLV-1972-TIP3-H1-HT - 4387 72 6345 6347 # SOLV-1972-TIP3-OH2-OT SOLV-1972-TIP3-H2-HT - 4388 72 6348 6349 # SOLV-1973-TIP3-OH2-OT SOLV-1973-TIP3-H1-HT - 4389 72 6348 6350 # SOLV-1973-TIP3-OH2-OT SOLV-1973-TIP3-H2-HT - 4390 72 6351 6352 # SOLV-1974-TIP3-OH2-OT SOLV-1974-TIP3-H1-HT - 4391 72 6351 6353 # SOLV-1974-TIP3-OH2-OT SOLV-1974-TIP3-H2-HT - 4392 72 6354 6355 # SOLV-1975-TIP3-OH2-OT SOLV-1975-TIP3-H1-HT - 4393 72 6354 6356 # SOLV-1975-TIP3-OH2-OT SOLV-1975-TIP3-H2-HT - 4394 72 6357 6358 # SOLV-1976-TIP3-OH2-OT SOLV-1976-TIP3-H1-HT - 4395 72 6357 6359 # SOLV-1976-TIP3-OH2-OT SOLV-1976-TIP3-H2-HT - 4396 72 6360 6361 # SOLV-1977-TIP3-OH2-OT SOLV-1977-TIP3-H1-HT - 4397 72 6360 6362 # SOLV-1977-TIP3-OH2-OT SOLV-1977-TIP3-H2-HT - 4398 72 6363 6364 # SOLV-1978-TIP3-OH2-OT SOLV-1978-TIP3-H1-HT - 4399 72 6363 6365 # SOLV-1978-TIP3-OH2-OT SOLV-1978-TIP3-H2-HT - 4400 72 6366 6367 # SOLV-1979-TIP3-OH2-OT SOLV-1979-TIP3-H1-HT - 4401 72 6366 6368 # SOLV-1979-TIP3-OH2-OT SOLV-1979-TIP3-H2-HT - 4402 72 6369 6370 # SOLV-1980-TIP3-OH2-OT SOLV-1980-TIP3-H1-HT - 4403 72 6369 6371 # SOLV-1980-TIP3-OH2-OT SOLV-1980-TIP3-H2-HT - 4404 72 6372 6373 # SOLV-1981-TIP3-OH2-OT SOLV-1981-TIP3-H1-HT - 4405 72 6372 6374 # SOLV-1981-TIP3-OH2-OT SOLV-1981-TIP3-H2-HT - 4406 72 6375 6376 # SOLV-1982-TIP3-OH2-OT SOLV-1982-TIP3-H1-HT - 4407 72 6375 6377 # SOLV-1982-TIP3-OH2-OT SOLV-1982-TIP3-H2-HT - 4408 72 6378 6379 # SOLV-1983-TIP3-OH2-OT SOLV-1983-TIP3-H1-HT - 4409 72 6378 6380 # SOLV-1983-TIP3-OH2-OT SOLV-1983-TIP3-H2-HT - 4410 72 6381 6382 # SOLV-1984-TIP3-OH2-OT SOLV-1984-TIP3-H1-HT - 4411 72 6381 6383 # SOLV-1984-TIP3-OH2-OT SOLV-1984-TIP3-H2-HT - 4412 72 6384 6385 # SOLV-1985-TIP3-OH2-OT SOLV-1985-TIP3-H1-HT - 4413 72 6384 6386 # SOLV-1985-TIP3-OH2-OT SOLV-1985-TIP3-H2-HT - 4414 72 6387 6388 # SOLV-1986-TIP3-OH2-OT SOLV-1986-TIP3-H1-HT - 4415 72 6387 6389 # SOLV-1986-TIP3-OH2-OT SOLV-1986-TIP3-H2-HT - 4416 72 6390 6391 # SOLV-1987-TIP3-OH2-OT SOLV-1987-TIP3-H1-HT - 4417 72 6390 6392 # SOLV-1987-TIP3-OH2-OT SOLV-1987-TIP3-H2-HT - 4418 72 6393 6394 # SOLV-1988-TIP3-OH2-OT SOLV-1988-TIP3-H1-HT - 4419 72 6393 6395 # SOLV-1988-TIP3-OH2-OT SOLV-1988-TIP3-H2-HT - 4420 72 6396 6397 # SOLV-1989-TIP3-OH2-OT SOLV-1989-TIP3-H1-HT - 4421 72 6396 6398 # SOLV-1989-TIP3-OH2-OT SOLV-1989-TIP3-H2-HT - 4422 72 6399 6400 # SOLV-1990-TIP3-OH2-OT SOLV-1990-TIP3-H1-HT - 4423 72 6399 6401 # SOLV-1990-TIP3-OH2-OT SOLV-1990-TIP3-H2-HT - 4424 72 6402 6403 # SOLV-1991-TIP3-OH2-OT SOLV-1991-TIP3-H1-HT - 4425 72 6402 6404 # SOLV-1991-TIP3-OH2-OT SOLV-1991-TIP3-H2-HT - 4426 72 6405 6406 # SOLV-1992-TIP3-OH2-OT SOLV-1992-TIP3-H1-HT - 4427 72 6405 6407 # SOLV-1992-TIP3-OH2-OT SOLV-1992-TIP3-H2-HT - 4428 72 6408 6409 # SOLV-1993-TIP3-OH2-OT SOLV-1993-TIP3-H1-HT - 4429 72 6408 6410 # SOLV-1993-TIP3-OH2-OT SOLV-1993-TIP3-H2-HT - 4430 72 6411 6412 # SOLV-1994-TIP3-OH2-OT SOLV-1994-TIP3-H1-HT - 4431 72 6411 6413 # SOLV-1994-TIP3-OH2-OT SOLV-1994-TIP3-H2-HT - 4432 72 6414 6415 # SOLV-1995-TIP3-OH2-OT SOLV-1995-TIP3-H1-HT - 4433 72 6414 6416 # SOLV-1995-TIP3-OH2-OT SOLV-1995-TIP3-H2-HT - 4434 72 6417 6418 # SOLV-1996-TIP3-OH2-OT SOLV-1996-TIP3-H1-HT - 4435 72 6417 6419 # SOLV-1996-TIP3-OH2-OT SOLV-1996-TIP3-H2-HT - 4436 72 6420 6421 # SOLV-1997-TIP3-OH2-OT SOLV-1997-TIP3-H1-HT - 4437 72 6420 6422 # SOLV-1997-TIP3-OH2-OT SOLV-1997-TIP3-H2-HT - 4438 72 6423 6424 # SOLV-1998-TIP3-OH2-OT SOLV-1998-TIP3-H1-HT - 4439 72 6423 6425 # SOLV-1998-TIP3-OH2-OT SOLV-1998-TIP3-H2-HT - 4440 72 6426 6427 # SOLV-1999-TIP3-OH2-OT SOLV-1999-TIP3-H1-HT - 4441 72 6426 6428 # SOLV-1999-TIP3-OH2-OT SOLV-1999-TIP3-H2-HT - 4442 72 6429 6430 # SOLV-2000-TIP3-OH2-OT SOLV-2000-TIP3-H1-HT - 4443 72 6429 6431 # SOLV-2000-TIP3-OH2-OT SOLV-2000-TIP3-H2-HT - 4444 72 6432 6433 # SOLV-2001-TIP3-OH2-OT SOLV-2001-TIP3-H1-HT - 4445 72 6432 6434 # SOLV-2001-TIP3-OH2-OT SOLV-2001-TIP3-H2-HT - 4446 72 6435 6436 # SOLV-2002-TIP3-OH2-OT SOLV-2002-TIP3-H1-HT - 4447 72 6435 6437 # SOLV-2002-TIP3-OH2-OT SOLV-2002-TIP3-H2-HT - 4448 72 6438 6439 # SOLV-2003-TIP3-OH2-OT SOLV-2003-TIP3-H1-HT - 4449 72 6438 6440 # SOLV-2003-TIP3-OH2-OT SOLV-2003-TIP3-H2-HT - 4450 72 6441 6442 # SOLV-2004-TIP3-OH2-OT SOLV-2004-TIP3-H1-HT - 4451 72 6441 6443 # SOLV-2004-TIP3-OH2-OT SOLV-2004-TIP3-H2-HT - 4452 72 6444 6445 # SOLV-2005-TIP3-OH2-OT SOLV-2005-TIP3-H1-HT - 4453 72 6444 6446 # SOLV-2005-TIP3-OH2-OT SOLV-2005-TIP3-H2-HT - 4454 72 6447 6448 # SOLV-2006-TIP3-OH2-OT SOLV-2006-TIP3-H1-HT - 4455 72 6447 6449 # SOLV-2006-TIP3-OH2-OT SOLV-2006-TIP3-H2-HT - 4456 72 6450 6451 # SOLV-2007-TIP3-OH2-OT SOLV-2007-TIP3-H1-HT - 4457 72 6450 6452 # SOLV-2007-TIP3-OH2-OT SOLV-2007-TIP3-H2-HT - 4458 72 6453 6454 # SOLV-2008-TIP3-OH2-OT SOLV-2008-TIP3-H1-HT - 4459 72 6453 6455 # SOLV-2008-TIP3-OH2-OT SOLV-2008-TIP3-H2-HT - 4460 72 6456 6457 # SOLV-2009-TIP3-OH2-OT SOLV-2009-TIP3-H1-HT - 4461 72 6456 6458 # SOLV-2009-TIP3-OH2-OT SOLV-2009-TIP3-H2-HT - 4462 72 6459 6460 # SOLV-2010-TIP3-OH2-OT SOLV-2010-TIP3-H1-HT - 4463 72 6459 6461 # SOLV-2010-TIP3-OH2-OT SOLV-2010-TIP3-H2-HT - 4464 72 6462 6463 # SOLV-2011-TIP3-OH2-OT SOLV-2011-TIP3-H1-HT - 4465 72 6462 6464 # SOLV-2011-TIP3-OH2-OT SOLV-2011-TIP3-H2-HT - 4466 72 6465 6466 # SOLV-2012-TIP3-OH2-OT SOLV-2012-TIP3-H1-HT - 4467 72 6465 6467 # SOLV-2012-TIP3-OH2-OT SOLV-2012-TIP3-H2-HT - 4468 72 6468 6469 # SOLV-2013-TIP3-OH2-OT SOLV-2013-TIP3-H1-HT - 4469 72 6468 6470 # SOLV-2013-TIP3-OH2-OT SOLV-2013-TIP3-H2-HT - 4470 72 6471 6472 # SOLV-2014-TIP3-OH2-OT SOLV-2014-TIP3-H1-HT - 4471 72 6471 6473 # SOLV-2014-TIP3-OH2-OT SOLV-2014-TIP3-H2-HT - 4472 72 6474 6475 # SOLV-2015-TIP3-OH2-OT SOLV-2015-TIP3-H1-HT - 4473 72 6474 6476 # SOLV-2015-TIP3-OH2-OT SOLV-2015-TIP3-H2-HT - 4474 72 6477 6478 # SOLV-2016-TIP3-OH2-OT SOLV-2016-TIP3-H1-HT - 4475 72 6477 6479 # SOLV-2016-TIP3-OH2-OT SOLV-2016-TIP3-H2-HT - 4476 72 6480 6481 # SOLV-2017-TIP3-OH2-OT SOLV-2017-TIP3-H1-HT - 4477 72 6480 6482 # SOLV-2017-TIP3-OH2-OT SOLV-2017-TIP3-H2-HT - 4478 72 6483 6484 # SOLV-2018-TIP3-OH2-OT SOLV-2018-TIP3-H1-HT - 4479 72 6483 6485 # SOLV-2018-TIP3-OH2-OT SOLV-2018-TIP3-H2-HT - 4480 72 6486 6487 # SOLV-2019-TIP3-OH2-OT SOLV-2019-TIP3-H1-HT - 4481 72 6486 6488 # SOLV-2019-TIP3-OH2-OT SOLV-2019-TIP3-H2-HT - 4482 72 6489 6490 # SOLV-2020-TIP3-OH2-OT SOLV-2020-TIP3-H1-HT - 4483 72 6489 6491 # SOLV-2020-TIP3-OH2-OT SOLV-2020-TIP3-H2-HT - 4484 72 6492 6493 # SOLV-2021-TIP3-OH2-OT SOLV-2021-TIP3-H1-HT - 4485 72 6492 6494 # SOLV-2021-TIP3-OH2-OT SOLV-2021-TIP3-H2-HT - 4486 72 6495 6496 # SOLV-2022-TIP3-OH2-OT SOLV-2022-TIP3-H1-HT - 4487 72 6495 6497 # SOLV-2022-TIP3-OH2-OT SOLV-2022-TIP3-H2-HT - 4488 72 6498 6499 # SOLV-2023-TIP3-OH2-OT SOLV-2023-TIP3-H1-HT - 4489 72 6498 6500 # SOLV-2023-TIP3-OH2-OT SOLV-2023-TIP3-H2-HT - 4490 72 6501 6502 # SOLV-2024-TIP3-OH2-OT SOLV-2024-TIP3-H1-HT - 4491 72 6501 6503 # SOLV-2024-TIP3-OH2-OT SOLV-2024-TIP3-H2-HT - 4492 72 6504 6505 # SOLV-2025-TIP3-OH2-OT SOLV-2025-TIP3-H1-HT - 4493 72 6504 6506 # SOLV-2025-TIP3-OH2-OT SOLV-2025-TIP3-H2-HT - 4494 72 6507 6508 # SOLV-2026-TIP3-OH2-OT SOLV-2026-TIP3-H1-HT - 4495 72 6507 6509 # SOLV-2026-TIP3-OH2-OT SOLV-2026-TIP3-H2-HT - 4496 72 6510 6511 # SOLV-2027-TIP3-OH2-OT SOLV-2027-TIP3-H1-HT - 4497 72 6510 6512 # SOLV-2027-TIP3-OH2-OT SOLV-2027-TIP3-H2-HT - 4498 72 6513 6514 # SOLV-2028-TIP3-OH2-OT SOLV-2028-TIP3-H1-HT - 4499 72 6513 6515 # SOLV-2028-TIP3-OH2-OT SOLV-2028-TIP3-H2-HT - 4500 72 6516 6517 # SOLV-2029-TIP3-OH2-OT SOLV-2029-TIP3-H1-HT - 4501 72 6516 6518 # SOLV-2029-TIP3-OH2-OT SOLV-2029-TIP3-H2-HT - 4502 72 6519 6520 # SOLV-2030-TIP3-OH2-OT SOLV-2030-TIP3-H1-HT - 4503 72 6519 6521 # SOLV-2030-TIP3-OH2-OT SOLV-2030-TIP3-H2-HT - 4504 72 6522 6523 # SOLV-2031-TIP3-OH2-OT SOLV-2031-TIP3-H1-HT - 4505 72 6522 6524 # SOLV-2031-TIP3-OH2-OT SOLV-2031-TIP3-H2-HT - 4506 72 6525 6526 # SOLV-2032-TIP3-OH2-OT SOLV-2032-TIP3-H1-HT - 4507 72 6525 6527 # SOLV-2032-TIP3-OH2-OT SOLV-2032-TIP3-H2-HT - 4508 72 6528 6529 # SOLV-2033-TIP3-OH2-OT SOLV-2033-TIP3-H1-HT - 4509 72 6528 6530 # SOLV-2033-TIP3-OH2-OT SOLV-2033-TIP3-H2-HT - 4510 72 6531 6532 # SOLV-2034-TIP3-OH2-OT SOLV-2034-TIP3-H1-HT - 4511 72 6531 6533 # SOLV-2034-TIP3-OH2-OT SOLV-2034-TIP3-H2-HT - 4512 72 6534 6535 # SOLV-2035-TIP3-OH2-OT SOLV-2035-TIP3-H1-HT - 4513 72 6534 6536 # SOLV-2035-TIP3-OH2-OT SOLV-2035-TIP3-H2-HT - 4514 72 6537 6538 # SOLV-2036-TIP3-OH2-OT SOLV-2036-TIP3-H1-HT - 4515 72 6537 6539 # SOLV-2036-TIP3-OH2-OT SOLV-2036-TIP3-H2-HT - 4516 72 6540 6541 # SOLV-2037-TIP3-OH2-OT SOLV-2037-TIP3-H1-HT - 4517 72 6540 6542 # SOLV-2037-TIP3-OH2-OT SOLV-2037-TIP3-H2-HT - 4518 72 6543 6544 # SOLV-2038-TIP3-OH2-OT SOLV-2038-TIP3-H1-HT - 4519 72 6543 6545 # SOLV-2038-TIP3-OH2-OT SOLV-2038-TIP3-H2-HT - 4520 72 6546 6547 # SOLV-2039-TIP3-OH2-OT SOLV-2039-TIP3-H1-HT - 4521 72 6546 6548 # SOLV-2039-TIP3-OH2-OT SOLV-2039-TIP3-H2-HT - 4522 72 6549 6550 # SOLV-2040-TIP3-OH2-OT SOLV-2040-TIP3-H1-HT - 4523 72 6549 6551 # SOLV-2040-TIP3-OH2-OT SOLV-2040-TIP3-H2-HT - 4524 72 6552 6553 # SOLV-2041-TIP3-OH2-OT SOLV-2041-TIP3-H1-HT - 4525 72 6552 6554 # SOLV-2041-TIP3-OH2-OT SOLV-2041-TIP3-H2-HT - 4526 72 6555 6556 # SOLV-2042-TIP3-OH2-OT SOLV-2042-TIP3-H1-HT - 4527 72 6555 6557 # SOLV-2042-TIP3-OH2-OT SOLV-2042-TIP3-H2-HT - 4528 72 6558 6559 # SOLV-2043-TIP3-OH2-OT SOLV-2043-TIP3-H1-HT - 4529 72 6558 6560 # SOLV-2043-TIP3-OH2-OT SOLV-2043-TIP3-H2-HT - 4530 72 6561 6562 # SOLV-2044-TIP3-OH2-OT SOLV-2044-TIP3-H1-HT - 4531 72 6561 6563 # SOLV-2044-TIP3-OH2-OT SOLV-2044-TIP3-H2-HT - 4532 72 6564 6565 # SOLV-2045-TIP3-OH2-OT SOLV-2045-TIP3-H1-HT - 4533 72 6564 6566 # SOLV-2045-TIP3-OH2-OT SOLV-2045-TIP3-H2-HT - 4534 72 6567 6568 # SOLV-2046-TIP3-OH2-OT SOLV-2046-TIP3-H1-HT - 4535 72 6567 6569 # SOLV-2046-TIP3-OH2-OT SOLV-2046-TIP3-H2-HT - 4536 72 6570 6571 # SOLV-2047-TIP3-OH2-OT SOLV-2047-TIP3-H1-HT - 4537 72 6570 6572 # SOLV-2047-TIP3-OH2-OT SOLV-2047-TIP3-H2-HT - 4538 72 6573 6574 # SOLV-2048-TIP3-OH2-OT SOLV-2048-TIP3-H1-HT - 4539 72 6573 6575 # SOLV-2048-TIP3-OH2-OT SOLV-2048-TIP3-H2-HT - 4540 72 6576 6577 # SOLV-2049-TIP3-OH2-OT SOLV-2049-TIP3-H1-HT - 4541 72 6576 6578 # SOLV-2049-TIP3-OH2-OT SOLV-2049-TIP3-H2-HT - 4542 72 6579 6580 # SOLV-2050-TIP3-OH2-OT SOLV-2050-TIP3-H1-HT - 4543 72 6579 6581 # SOLV-2050-TIP3-OH2-OT SOLV-2050-TIP3-H2-HT - 4544 72 6582 6583 # SOLV-2051-TIP3-OH2-OT SOLV-2051-TIP3-H1-HT - 4545 72 6582 6584 # SOLV-2051-TIP3-OH2-OT SOLV-2051-TIP3-H2-HT - 4546 72 6585 6586 # SOLV-2052-TIP3-OH2-OT SOLV-2052-TIP3-H1-HT - 4547 72 6585 6587 # SOLV-2052-TIP3-OH2-OT SOLV-2052-TIP3-H2-HT - 4548 72 6588 6589 # SOLV-2053-TIP3-OH2-OT SOLV-2053-TIP3-H1-HT - 4549 72 6588 6590 # SOLV-2053-TIP3-OH2-OT SOLV-2053-TIP3-H2-HT - 4550 72 6591 6592 # SOLV-2054-TIP3-OH2-OT SOLV-2054-TIP3-H1-HT - 4551 72 6591 6593 # SOLV-2054-TIP3-OH2-OT SOLV-2054-TIP3-H2-HT - 4552 72 6594 6595 # SOLV-2055-TIP3-OH2-OT SOLV-2055-TIP3-H1-HT - 4553 72 6594 6596 # SOLV-2055-TIP3-OH2-OT SOLV-2055-TIP3-H2-HT - 4554 72 6597 6598 # SOLV-2056-TIP3-OH2-OT SOLV-2056-TIP3-H1-HT - 4555 72 6597 6599 # SOLV-2056-TIP3-OH2-OT SOLV-2056-TIP3-H2-HT - 4556 72 6600 6601 # SOLV-2057-TIP3-OH2-OT SOLV-2057-TIP3-H1-HT - 4557 72 6600 6602 # SOLV-2057-TIP3-OH2-OT SOLV-2057-TIP3-H2-HT - 4558 72 6603 6604 # SOLV-2058-TIP3-OH2-OT SOLV-2058-TIP3-H1-HT - 4559 72 6603 6605 # SOLV-2058-TIP3-OH2-OT SOLV-2058-TIP3-H2-HT - 4560 72 6606 6607 # SOLV-2059-TIP3-OH2-OT SOLV-2059-TIP3-H1-HT - 4561 72 6606 6608 # SOLV-2059-TIP3-OH2-OT SOLV-2059-TIP3-H2-HT - 4562 72 6609 6610 # SOLV-2060-TIP3-OH2-OT SOLV-2060-TIP3-H1-HT - 4563 72 6609 6611 # SOLV-2060-TIP3-OH2-OT SOLV-2060-TIP3-H2-HT - 4564 72 6612 6613 # SOLV-2061-TIP3-OH2-OT SOLV-2061-TIP3-H1-HT - 4565 72 6612 6614 # SOLV-2061-TIP3-OH2-OT SOLV-2061-TIP3-H2-HT - 4566 72 6615 6616 # SOLV-2062-TIP3-OH2-OT SOLV-2062-TIP3-H1-HT - 4567 72 6615 6617 # SOLV-2062-TIP3-OH2-OT SOLV-2062-TIP3-H2-HT - 4568 72 6618 6619 # SOLV-2063-TIP3-OH2-OT SOLV-2063-TIP3-H1-HT - 4569 72 6618 6620 # SOLV-2063-TIP3-OH2-OT SOLV-2063-TIP3-H2-HT - 4570 72 6621 6622 # SOLV-2064-TIP3-OH2-OT SOLV-2064-TIP3-H1-HT - 4571 72 6621 6623 # SOLV-2064-TIP3-OH2-OT SOLV-2064-TIP3-H2-HT - 4572 72 6624 6625 # SOLV-2065-TIP3-OH2-OT SOLV-2065-TIP3-H1-HT - 4573 72 6624 6626 # SOLV-2065-TIP3-OH2-OT SOLV-2065-TIP3-H2-HT - 4574 72 6627 6628 # SOLV-2066-TIP3-OH2-OT SOLV-2066-TIP3-H1-HT - 4575 72 6627 6629 # SOLV-2066-TIP3-OH2-OT SOLV-2066-TIP3-H2-HT - 4576 72 6630 6631 # SOLV-2067-TIP3-OH2-OT SOLV-2067-TIP3-H1-HT - 4577 72 6630 6632 # SOLV-2067-TIP3-OH2-OT SOLV-2067-TIP3-H2-HT - 4578 72 6633 6634 # SOLV-2068-TIP3-OH2-OT SOLV-2068-TIP3-H1-HT - 4579 72 6633 6635 # SOLV-2068-TIP3-OH2-OT SOLV-2068-TIP3-H2-HT - 4580 72 6636 6637 # SOLV-2069-TIP3-OH2-OT SOLV-2069-TIP3-H1-HT - 4581 72 6636 6638 # SOLV-2069-TIP3-OH2-OT SOLV-2069-TIP3-H2-HT - 4582 72 6639 6640 # SOLV-2070-TIP3-OH2-OT SOLV-2070-TIP3-H1-HT - 4583 72 6639 6641 # SOLV-2070-TIP3-OH2-OT SOLV-2070-TIP3-H2-HT - 4584 72 6642 6643 # SOLV-2071-TIP3-OH2-OT SOLV-2071-TIP3-H1-HT - 4585 72 6642 6644 # SOLV-2071-TIP3-OH2-OT SOLV-2071-TIP3-H2-HT - 4586 72 6645 6646 # SOLV-2072-TIP3-OH2-OT SOLV-2072-TIP3-H1-HT - 4587 72 6645 6647 # SOLV-2072-TIP3-OH2-OT SOLV-2072-TIP3-H2-HT - 4588 72 6648 6649 # SOLV-2073-TIP3-OH2-OT SOLV-2073-TIP3-H1-HT - 4589 72 6648 6650 # SOLV-2073-TIP3-OH2-OT SOLV-2073-TIP3-H2-HT - 4590 72 6651 6652 # SOLV-2074-TIP3-OH2-OT SOLV-2074-TIP3-H1-HT - 4591 72 6651 6653 # SOLV-2074-TIP3-OH2-OT SOLV-2074-TIP3-H2-HT - 4592 72 6654 6655 # SOLV-2075-TIP3-OH2-OT SOLV-2075-TIP3-H1-HT - 4593 72 6654 6656 # SOLV-2075-TIP3-OH2-OT SOLV-2075-TIP3-H2-HT - 4594 72 6657 6658 # SOLV-2076-TIP3-OH2-OT SOLV-2076-TIP3-H1-HT - 4595 72 6657 6659 # SOLV-2076-TIP3-OH2-OT SOLV-2076-TIP3-H2-HT - 4596 72 6660 6661 # SOLV-2077-TIP3-OH2-OT SOLV-2077-TIP3-H1-HT - 4597 72 6660 6662 # SOLV-2077-TIP3-OH2-OT SOLV-2077-TIP3-H2-HT - 4598 72 6663 6664 # SOLV-2078-TIP3-OH2-OT SOLV-2078-TIP3-H1-HT - 4599 72 6663 6665 # SOLV-2078-TIP3-OH2-OT SOLV-2078-TIP3-H2-HT - 4600 72 6666 6667 # SOLV-2079-TIP3-OH2-OT SOLV-2079-TIP3-H1-HT - 4601 72 6666 6668 # SOLV-2079-TIP3-OH2-OT SOLV-2079-TIP3-H2-HT - 4602 72 6669 6670 # SOLV-2080-TIP3-OH2-OT SOLV-2080-TIP3-H1-HT - 4603 72 6669 6671 # SOLV-2080-TIP3-OH2-OT SOLV-2080-TIP3-H2-HT - 4604 72 6672 6673 # SOLV-2081-TIP3-OH2-OT SOLV-2081-TIP3-H1-HT - 4605 72 6672 6674 # SOLV-2081-TIP3-OH2-OT SOLV-2081-TIP3-H2-HT - 4606 72 6675 6676 # SOLV-2082-TIP3-OH2-OT SOLV-2082-TIP3-H1-HT - 4607 72 6675 6677 # SOLV-2082-TIP3-OH2-OT SOLV-2082-TIP3-H2-HT - 4608 72 6678 6679 # SOLV-2083-TIP3-OH2-OT SOLV-2083-TIP3-H1-HT - 4609 72 6678 6680 # SOLV-2083-TIP3-OH2-OT SOLV-2083-TIP3-H2-HT - 4610 72 6681 6682 # SOLV-2084-TIP3-OH2-OT SOLV-2084-TIP3-H1-HT - 4611 72 6681 6683 # SOLV-2084-TIP3-OH2-OT SOLV-2084-TIP3-H2-HT - 4612 72 6684 6685 # SOLV-2085-TIP3-OH2-OT SOLV-2085-TIP3-H1-HT - 4613 72 6684 6686 # SOLV-2085-TIP3-OH2-OT SOLV-2085-TIP3-H2-HT - 4614 72 6687 6688 # SOLV-2086-TIP3-OH2-OT SOLV-2086-TIP3-H1-HT - 4615 72 6687 6689 # SOLV-2086-TIP3-OH2-OT SOLV-2086-TIP3-H2-HT - 4616 72 6690 6691 # SOLV-2087-TIP3-OH2-OT SOLV-2087-TIP3-H1-HT - 4617 72 6690 6692 # SOLV-2087-TIP3-OH2-OT SOLV-2087-TIP3-H2-HT - 4618 72 6693 6694 # SOLV-2088-TIP3-OH2-OT SOLV-2088-TIP3-H1-HT - 4619 72 6693 6695 # SOLV-2088-TIP3-OH2-OT SOLV-2088-TIP3-H2-HT - 4620 72 6696 6697 # SOLV-2089-TIP3-OH2-OT SOLV-2089-TIP3-H1-HT - 4621 72 6696 6698 # SOLV-2089-TIP3-OH2-OT SOLV-2089-TIP3-H2-HT - 4622 72 6699 6700 # SOLV-2090-TIP3-OH2-OT SOLV-2090-TIP3-H1-HT - 4623 72 6699 6701 # SOLV-2090-TIP3-OH2-OT SOLV-2090-TIP3-H2-HT - 4624 72 6702 6703 # SOLV-2091-TIP3-OH2-OT SOLV-2091-TIP3-H1-HT - 4625 72 6702 6704 # SOLV-2091-TIP3-OH2-OT SOLV-2091-TIP3-H2-HT - 4626 72 6705 6706 # SOLV-2092-TIP3-OH2-OT SOLV-2092-TIP3-H1-HT - 4627 72 6705 6707 # SOLV-2092-TIP3-OH2-OT SOLV-2092-TIP3-H2-HT - 4628 72 6708 6709 # SOLV-2093-TIP3-OH2-OT SOLV-2093-TIP3-H1-HT - 4629 72 6708 6710 # SOLV-2093-TIP3-OH2-OT SOLV-2093-TIP3-H2-HT - 4630 72 6711 6712 # SOLV-2094-TIP3-OH2-OT SOLV-2094-TIP3-H1-HT - 4631 72 6711 6713 # SOLV-2094-TIP3-OH2-OT SOLV-2094-TIP3-H2-HT - 4632 72 6714 6715 # SOLV-2095-TIP3-OH2-OT SOLV-2095-TIP3-H1-HT - 4633 72 6714 6716 # SOLV-2095-TIP3-OH2-OT SOLV-2095-TIP3-H2-HT - 4634 72 6717 6718 # SOLV-2096-TIP3-OH2-OT SOLV-2096-TIP3-H1-HT - 4635 72 6717 6719 # SOLV-2096-TIP3-OH2-OT SOLV-2096-TIP3-H2-HT - 4636 72 6720 6721 # SOLV-2097-TIP3-OH2-OT SOLV-2097-TIP3-H1-HT - 4637 72 6720 6722 # SOLV-2097-TIP3-OH2-OT SOLV-2097-TIP3-H2-HT - 4638 72 6723 6724 # SOLV-2098-TIP3-OH2-OT SOLV-2098-TIP3-H1-HT - 4639 72 6723 6725 # SOLV-2098-TIP3-OH2-OT SOLV-2098-TIP3-H2-HT - 4640 72 6726 6727 # SOLV-2099-TIP3-OH2-OT SOLV-2099-TIP3-H1-HT - 4641 72 6726 6728 # SOLV-2099-TIP3-OH2-OT SOLV-2099-TIP3-H2-HT - 4642 72 6729 6730 # SOLV-2100-TIP3-OH2-OT SOLV-2100-TIP3-H1-HT - 4643 72 6729 6731 # SOLV-2100-TIP3-OH2-OT SOLV-2100-TIP3-H2-HT - 4644 72 6732 6733 # SOLV-2101-TIP3-OH2-OT SOLV-2101-TIP3-H1-HT - 4645 72 6732 6734 # SOLV-2101-TIP3-OH2-OT SOLV-2101-TIP3-H2-HT - 4646 72 6735 6736 # SOLV-2102-TIP3-OH2-OT SOLV-2102-TIP3-H1-HT - 4647 72 6735 6737 # SOLV-2102-TIP3-OH2-OT SOLV-2102-TIP3-H2-HT - 4648 72 6738 6739 # SOLV-2103-TIP3-OH2-OT SOLV-2103-TIP3-H1-HT - 4649 72 6738 6740 # SOLV-2103-TIP3-OH2-OT SOLV-2103-TIP3-H2-HT - 4650 72 6741 6742 # SOLV-2104-TIP3-OH2-OT SOLV-2104-TIP3-H1-HT - 4651 72 6741 6743 # SOLV-2104-TIP3-OH2-OT SOLV-2104-TIP3-H2-HT - 4652 72 6744 6745 # SOLV-2105-TIP3-OH2-OT SOLV-2105-TIP3-H1-HT - 4653 72 6744 6746 # SOLV-2105-TIP3-OH2-OT SOLV-2105-TIP3-H2-HT - 4654 72 6747 6748 # SOLV-2106-TIP3-OH2-OT SOLV-2106-TIP3-H1-HT - 4655 72 6747 6749 # SOLV-2106-TIP3-OH2-OT SOLV-2106-TIP3-H2-HT - 4656 72 6750 6751 # SOLV-2107-TIP3-OH2-OT SOLV-2107-TIP3-H1-HT - 4657 72 6750 6752 # SOLV-2107-TIP3-OH2-OT SOLV-2107-TIP3-H2-HT - 4658 72 6753 6754 # SOLV-2108-TIP3-OH2-OT SOLV-2108-TIP3-H1-HT - 4659 72 6753 6755 # SOLV-2108-TIP3-OH2-OT SOLV-2108-TIP3-H2-HT - 4660 72 6756 6757 # SOLV-2109-TIP3-OH2-OT SOLV-2109-TIP3-H1-HT - 4661 72 6756 6758 # SOLV-2109-TIP3-OH2-OT SOLV-2109-TIP3-H2-HT - 4662 72 6759 6760 # SOLV-2110-TIP3-OH2-OT SOLV-2110-TIP3-H1-HT - 4663 72 6759 6761 # SOLV-2110-TIP3-OH2-OT SOLV-2110-TIP3-H2-HT - 4664 72 6762 6763 # SOLV-2111-TIP3-OH2-OT SOLV-2111-TIP3-H1-HT - 4665 72 6762 6764 # SOLV-2111-TIP3-OH2-OT SOLV-2111-TIP3-H2-HT - 4666 72 6765 6766 # SOLV-2112-TIP3-OH2-OT SOLV-2112-TIP3-H1-HT - 4667 72 6765 6767 # SOLV-2112-TIP3-OH2-OT SOLV-2112-TIP3-H2-HT - 4668 72 6768 6769 # SOLV-2113-TIP3-OH2-OT SOLV-2113-TIP3-H1-HT - 4669 72 6768 6770 # SOLV-2113-TIP3-OH2-OT SOLV-2113-TIP3-H2-HT - 4670 72 6771 6772 # SOLV-2114-TIP3-OH2-OT SOLV-2114-TIP3-H1-HT - 4671 72 6771 6773 # SOLV-2114-TIP3-OH2-OT SOLV-2114-TIP3-H2-HT - 4672 72 6774 6775 # SOLV-2115-TIP3-OH2-OT SOLV-2115-TIP3-H1-HT - 4673 72 6774 6776 # SOLV-2115-TIP3-OH2-OT SOLV-2115-TIP3-H2-HT - 4674 72 6777 6778 # SOLV-2116-TIP3-OH2-OT SOLV-2116-TIP3-H1-HT - 4675 72 6777 6779 # SOLV-2116-TIP3-OH2-OT SOLV-2116-TIP3-H2-HT - 4676 72 6780 6781 # SOLV-2117-TIP3-OH2-OT SOLV-2117-TIP3-H1-HT - 4677 72 6780 6782 # SOLV-2117-TIP3-OH2-OT SOLV-2117-TIP3-H2-HT - 4678 72 6783 6784 # SOLV-2118-TIP3-OH2-OT SOLV-2118-TIP3-H1-HT - 4679 72 6783 6785 # SOLV-2118-TIP3-OH2-OT SOLV-2118-TIP3-H2-HT - 4680 72 6786 6787 # SOLV-2119-TIP3-OH2-OT SOLV-2119-TIP3-H1-HT - 4681 72 6786 6788 # SOLV-2119-TIP3-OH2-OT SOLV-2119-TIP3-H2-HT - 4682 72 6789 6790 # SOLV-2120-TIP3-OH2-OT SOLV-2120-TIP3-H1-HT - 4683 72 6789 6791 # SOLV-2120-TIP3-OH2-OT SOLV-2120-TIP3-H2-HT - 4684 72 6792 6793 # SOLV-2121-TIP3-OH2-OT SOLV-2121-TIP3-H1-HT - 4685 72 6792 6794 # SOLV-2121-TIP3-OH2-OT SOLV-2121-TIP3-H2-HT - 4686 72 6795 6796 # SOLV-2122-TIP3-OH2-OT SOLV-2122-TIP3-H1-HT - 4687 72 6795 6797 # SOLV-2122-TIP3-OH2-OT SOLV-2122-TIP3-H2-HT - 4688 72 6798 6799 # SOLV-2123-TIP3-OH2-OT SOLV-2123-TIP3-H1-HT - 4689 72 6798 6800 # SOLV-2123-TIP3-OH2-OT SOLV-2123-TIP3-H2-HT - 4690 72 6801 6802 # SOLV-2124-TIP3-OH2-OT SOLV-2124-TIP3-H1-HT - 4691 72 6801 6803 # SOLV-2124-TIP3-OH2-OT SOLV-2124-TIP3-H2-HT - 4692 72 6804 6805 # SOLV-2125-TIP3-OH2-OT SOLV-2125-TIP3-H1-HT - 4693 72 6804 6806 # SOLV-2125-TIP3-OH2-OT SOLV-2125-TIP3-H2-HT - 4694 72 6807 6808 # SOLV-2126-TIP3-OH2-OT SOLV-2126-TIP3-H1-HT - 4695 72 6807 6809 # SOLV-2126-TIP3-OH2-OT SOLV-2126-TIP3-H2-HT - 4696 72 6810 6811 # SOLV-2127-TIP3-OH2-OT SOLV-2127-TIP3-H1-HT - 4697 72 6810 6812 # SOLV-2127-TIP3-OH2-OT SOLV-2127-TIP3-H2-HT - 4698 72 6813 6814 # SOLV-2128-TIP3-OH2-OT SOLV-2128-TIP3-H1-HT - 4699 72 6813 6815 # SOLV-2128-TIP3-OH2-OT SOLV-2128-TIP3-H2-HT - 4700 72 6816 6817 # SOLV-2129-TIP3-OH2-OT SOLV-2129-TIP3-H1-HT - 4701 72 6816 6818 # SOLV-2129-TIP3-OH2-OT SOLV-2129-TIP3-H2-HT - 4702 72 6819 6820 # SOLV-2130-TIP3-OH2-OT SOLV-2130-TIP3-H1-HT - 4703 72 6819 6821 # SOLV-2130-TIP3-OH2-OT SOLV-2130-TIP3-H2-HT - 4704 72 6822 6823 # SOLV-2131-TIP3-OH2-OT SOLV-2131-TIP3-H1-HT - 4705 72 6822 6824 # SOLV-2131-TIP3-OH2-OT SOLV-2131-TIP3-H2-HT - 4706 72 6825 6826 # SOLV-2132-TIP3-OH2-OT SOLV-2132-TIP3-H1-HT - 4707 72 6825 6827 # SOLV-2132-TIP3-OH2-OT SOLV-2132-TIP3-H2-HT - 4708 72 6828 6829 # SOLV-2133-TIP3-OH2-OT SOLV-2133-TIP3-H1-HT - 4709 72 6828 6830 # SOLV-2133-TIP3-OH2-OT SOLV-2133-TIP3-H2-HT - 4710 72 6831 6832 # SOLV-2134-TIP3-OH2-OT SOLV-2134-TIP3-H1-HT - 4711 72 6831 6833 # SOLV-2134-TIP3-OH2-OT SOLV-2134-TIP3-H2-HT - 4712 72 6834 6835 # SOLV-2135-TIP3-OH2-OT SOLV-2135-TIP3-H1-HT - 4713 72 6834 6836 # SOLV-2135-TIP3-OH2-OT SOLV-2135-TIP3-H2-HT - 4714 72 6837 6838 # SOLV-2136-TIP3-OH2-OT SOLV-2136-TIP3-H1-HT - 4715 72 6837 6839 # SOLV-2136-TIP3-OH2-OT SOLV-2136-TIP3-H2-HT - 4716 72 6840 6841 # SOLV-2137-TIP3-OH2-OT SOLV-2137-TIP3-H1-HT - 4717 72 6840 6842 # SOLV-2137-TIP3-OH2-OT SOLV-2137-TIP3-H2-HT - 4718 72 6843 6844 # SOLV-2138-TIP3-OH2-OT SOLV-2138-TIP3-H1-HT - 4719 72 6843 6845 # SOLV-2138-TIP3-OH2-OT SOLV-2138-TIP3-H2-HT - 4720 72 6846 6847 # SOLV-2139-TIP3-OH2-OT SOLV-2139-TIP3-H1-HT - 4721 72 6846 6848 # SOLV-2139-TIP3-OH2-OT SOLV-2139-TIP3-H2-HT - 4722 72 6849 6850 # SOLV-2140-TIP3-OH2-OT SOLV-2140-TIP3-H1-HT - 4723 72 6849 6851 # SOLV-2140-TIP3-OH2-OT SOLV-2140-TIP3-H2-HT - 4724 72 6852 6853 # SOLV-2141-TIP3-OH2-OT SOLV-2141-TIP3-H1-HT - 4725 72 6852 6854 # SOLV-2141-TIP3-OH2-OT SOLV-2141-TIP3-H2-HT - 4726 72 6855 6856 # SOLV-2142-TIP3-OH2-OT SOLV-2142-TIP3-H1-HT - 4727 72 6855 6857 # SOLV-2142-TIP3-OH2-OT SOLV-2142-TIP3-H2-HT - 4728 72 6858 6859 # SOLV-2143-TIP3-OH2-OT SOLV-2143-TIP3-H1-HT - 4729 72 6858 6860 # SOLV-2143-TIP3-OH2-OT SOLV-2143-TIP3-H2-HT - 4730 72 6861 6862 # SOLV-2144-TIP3-OH2-OT SOLV-2144-TIP3-H1-HT - 4731 72 6861 6863 # SOLV-2144-TIP3-OH2-OT SOLV-2144-TIP3-H2-HT - 4732 72 6864 6865 # SOLV-2145-TIP3-OH2-OT SOLV-2145-TIP3-H1-HT - 4733 72 6864 6866 # SOLV-2145-TIP3-OH2-OT SOLV-2145-TIP3-H2-HT - 4734 72 6867 6868 # SOLV-2146-TIP3-OH2-OT SOLV-2146-TIP3-H1-HT - 4735 72 6867 6869 # SOLV-2146-TIP3-OH2-OT SOLV-2146-TIP3-H2-HT - 4736 72 6870 6871 # SOLV-2147-TIP3-OH2-OT SOLV-2147-TIP3-H1-HT - 4737 72 6870 6872 # SOLV-2147-TIP3-OH2-OT SOLV-2147-TIP3-H2-HT - 4738 72 6873 6874 # SOLV-2148-TIP3-OH2-OT SOLV-2148-TIP3-H1-HT - 4739 72 6873 6875 # SOLV-2148-TIP3-OH2-OT SOLV-2148-TIP3-H2-HT - 4740 72 6876 6877 # SOLV-2149-TIP3-OH2-OT SOLV-2149-TIP3-H1-HT - 4741 72 6876 6878 # SOLV-2149-TIP3-OH2-OT SOLV-2149-TIP3-H2-HT - 4742 72 6879 6880 # SOLV-2150-TIP3-OH2-OT SOLV-2150-TIP3-H1-HT - 4743 72 6879 6881 # SOLV-2150-TIP3-OH2-OT SOLV-2150-TIP3-H2-HT - 4744 72 6882 6883 # SOLV-2151-TIP3-OH2-OT SOLV-2151-TIP3-H1-HT - 4745 72 6882 6884 # SOLV-2151-TIP3-OH2-OT SOLV-2151-TIP3-H2-HT - 4746 72 6885 6886 # SOLV-2152-TIP3-OH2-OT SOLV-2152-TIP3-H1-HT - 4747 72 6885 6887 # SOLV-2152-TIP3-OH2-OT SOLV-2152-TIP3-H2-HT - 4748 72 6888 6889 # SOLV-2153-TIP3-OH2-OT SOLV-2153-TIP3-H1-HT - 4749 72 6888 6890 # SOLV-2153-TIP3-OH2-OT SOLV-2153-TIP3-H2-HT - 4750 72 6891 6892 # SOLV-2154-TIP3-OH2-OT SOLV-2154-TIP3-H1-HT - 4751 72 6891 6893 # SOLV-2154-TIP3-OH2-OT SOLV-2154-TIP3-H2-HT - 4752 72 6894 6895 # SOLV-2155-TIP3-OH2-OT SOLV-2155-TIP3-H1-HT - 4753 72 6894 6896 # SOLV-2155-TIP3-OH2-OT SOLV-2155-TIP3-H2-HT - 4754 72 6897 6898 # SOLV-2156-TIP3-OH2-OT SOLV-2156-TIP3-H1-HT - 4755 72 6897 6899 # SOLV-2156-TIP3-OH2-OT SOLV-2156-TIP3-H2-HT - 4756 72 6900 6901 # SOLV-2157-TIP3-OH2-OT SOLV-2157-TIP3-H1-HT - 4757 72 6900 6902 # SOLV-2157-TIP3-OH2-OT SOLV-2157-TIP3-H2-HT - 4758 72 6903 6904 # SOLV-2158-TIP3-OH2-OT SOLV-2158-TIP3-H1-HT - 4759 72 6903 6905 # SOLV-2158-TIP3-OH2-OT SOLV-2158-TIP3-H2-HT - 4760 72 6906 6907 # SOLV-2159-TIP3-OH2-OT SOLV-2159-TIP3-H1-HT - 4761 72 6906 6908 # SOLV-2159-TIP3-OH2-OT SOLV-2159-TIP3-H2-HT - 4762 72 6909 6910 # SOLV-2160-TIP3-OH2-OT SOLV-2160-TIP3-H1-HT - 4763 72 6909 6911 # SOLV-2160-TIP3-OH2-OT SOLV-2160-TIP3-H2-HT - 4764 72 6912 6913 # SOLV-2161-TIP3-OH2-OT SOLV-2161-TIP3-H1-HT - 4765 72 6912 6914 # SOLV-2161-TIP3-OH2-OT SOLV-2161-TIP3-H2-HT - 4766 72 6915 6916 # SOLV-2162-TIP3-OH2-OT SOLV-2162-TIP3-H1-HT - 4767 72 6915 6917 # SOLV-2162-TIP3-OH2-OT SOLV-2162-TIP3-H2-HT - 4768 72 6918 6919 # SOLV-2163-TIP3-OH2-OT SOLV-2163-TIP3-H1-HT - 4769 72 6918 6920 # SOLV-2163-TIP3-OH2-OT SOLV-2163-TIP3-H2-HT - 4770 72 6921 6922 # SOLV-2164-TIP3-OH2-OT SOLV-2164-TIP3-H1-HT - 4771 72 6921 6923 # SOLV-2164-TIP3-OH2-OT SOLV-2164-TIP3-H2-HT - 4772 72 6924 6925 # SOLV-2165-TIP3-OH2-OT SOLV-2165-TIP3-H1-HT - 4773 72 6924 6926 # SOLV-2165-TIP3-OH2-OT SOLV-2165-TIP3-H2-HT - 4774 72 6927 6928 # SOLV-2166-TIP3-OH2-OT SOLV-2166-TIP3-H1-HT - 4775 72 6927 6929 # SOLV-2166-TIP3-OH2-OT SOLV-2166-TIP3-H2-HT - 4776 72 6930 6931 # SOLV-2167-TIP3-OH2-OT SOLV-2167-TIP3-H1-HT - 4777 72 6930 6932 # SOLV-2167-TIP3-OH2-OT SOLV-2167-TIP3-H2-HT - 4778 72 6933 6934 # SOLV-2168-TIP3-OH2-OT SOLV-2168-TIP3-H1-HT - 4779 72 6933 6935 # SOLV-2168-TIP3-OH2-OT SOLV-2168-TIP3-H2-HT - 4780 72 6936 6937 # SOLV-2169-TIP3-OH2-OT SOLV-2169-TIP3-H1-HT - 4781 72 6936 6938 # SOLV-2169-TIP3-OH2-OT SOLV-2169-TIP3-H2-HT - 4782 72 6939 6940 # SOLV-2170-TIP3-OH2-OT SOLV-2170-TIP3-H1-HT - 4783 72 6939 6941 # SOLV-2170-TIP3-OH2-OT SOLV-2170-TIP3-H2-HT - 4784 72 6942 6943 # SOLV-2171-TIP3-OH2-OT SOLV-2171-TIP3-H1-HT - 4785 72 6942 6944 # SOLV-2171-TIP3-OH2-OT SOLV-2171-TIP3-H2-HT - 4786 72 6945 6946 # SOLV-2172-TIP3-OH2-OT SOLV-2172-TIP3-H1-HT - 4787 72 6945 6947 # SOLV-2172-TIP3-OH2-OT SOLV-2172-TIP3-H2-HT - 4788 72 6948 6949 # SOLV-2173-TIP3-OH2-OT SOLV-2173-TIP3-H1-HT - 4789 72 6948 6950 # SOLV-2173-TIP3-OH2-OT SOLV-2173-TIP3-H2-HT - 4790 72 6951 6952 # SOLV-2174-TIP3-OH2-OT SOLV-2174-TIP3-H1-HT - 4791 72 6951 6953 # SOLV-2174-TIP3-OH2-OT SOLV-2174-TIP3-H2-HT - 4792 72 6954 6955 # SOLV-2175-TIP3-OH2-OT SOLV-2175-TIP3-H1-HT - 4793 72 6954 6956 # SOLV-2175-TIP3-OH2-OT SOLV-2175-TIP3-H2-HT - 4794 72 6957 6958 # SOLV-2176-TIP3-OH2-OT SOLV-2176-TIP3-H1-HT - 4795 72 6957 6959 # SOLV-2176-TIP3-OH2-OT SOLV-2176-TIP3-H2-HT - 4796 72 6960 6961 # SOLV-2177-TIP3-OH2-OT SOLV-2177-TIP3-H1-HT - 4797 72 6960 6962 # SOLV-2177-TIP3-OH2-OT SOLV-2177-TIP3-H2-HT - 4798 72 6963 6964 # SOLV-2178-TIP3-OH2-OT SOLV-2178-TIP3-H1-HT - 4799 72 6963 6965 # SOLV-2178-TIP3-OH2-OT SOLV-2178-TIP3-H2-HT - 4800 72 6966 6967 # SOLV-2179-TIP3-OH2-OT SOLV-2179-TIP3-H1-HT - 4801 72 6966 6968 # SOLV-2179-TIP3-OH2-OT SOLV-2179-TIP3-H2-HT - 4802 72 6969 6970 # SOLV-2180-TIP3-OH2-OT SOLV-2180-TIP3-H1-HT - 4803 72 6969 6971 # SOLV-2180-TIP3-OH2-OT SOLV-2180-TIP3-H2-HT - 4804 72 6972 6973 # SOLV-2181-TIP3-OH2-OT SOLV-2181-TIP3-H1-HT - 4805 72 6972 6974 # SOLV-2181-TIP3-OH2-OT SOLV-2181-TIP3-H2-HT - 4806 72 6975 6976 # SOLV-2182-TIP3-OH2-OT SOLV-2182-TIP3-H1-HT - 4807 72 6975 6977 # SOLV-2182-TIP3-OH2-OT SOLV-2182-TIP3-H2-HT - 4808 72 6978 6979 # SOLV-2183-TIP3-OH2-OT SOLV-2183-TIP3-H1-HT - 4809 72 6978 6980 # SOLV-2183-TIP3-OH2-OT SOLV-2183-TIP3-H2-HT - 4810 72 6981 6982 # SOLV-2184-TIP3-OH2-OT SOLV-2184-TIP3-H1-HT - 4811 72 6981 6983 # SOLV-2184-TIP3-OH2-OT SOLV-2184-TIP3-H2-HT - 4812 72 6984 6985 # SOLV-2185-TIP3-OH2-OT SOLV-2185-TIP3-H1-HT - 4813 72 6984 6986 # SOLV-2185-TIP3-OH2-OT SOLV-2185-TIP3-H2-HT - 4814 72 6987 6988 # SOLV-2186-TIP3-OH2-OT SOLV-2186-TIP3-H1-HT - 4815 72 6987 6989 # SOLV-2186-TIP3-OH2-OT SOLV-2186-TIP3-H2-HT - 4816 72 6990 6991 # SOLV-2187-TIP3-OH2-OT SOLV-2187-TIP3-H1-HT - 4817 72 6990 6992 # SOLV-2187-TIP3-OH2-OT SOLV-2187-TIP3-H2-HT - 4818 72 6993 6994 # SOLV-2188-TIP3-OH2-OT SOLV-2188-TIP3-H1-HT - 4819 72 6993 6995 # SOLV-2188-TIP3-OH2-OT SOLV-2188-TIP3-H2-HT - 4820 72 6996 6997 # SOLV-2189-TIP3-OH2-OT SOLV-2189-TIP3-H1-HT - 4821 72 6996 6998 # SOLV-2189-TIP3-OH2-OT SOLV-2189-TIP3-H2-HT - 4822 72 6999 7000 # SOLV-2190-TIP3-OH2-OT SOLV-2190-TIP3-H1-HT - 4823 72 6999 7001 # SOLV-2190-TIP3-OH2-OT SOLV-2190-TIP3-H2-HT - 4824 72 7002 7003 # SOLV-2191-TIP3-OH2-OT SOLV-2191-TIP3-H1-HT - 4825 72 7002 7004 # SOLV-2191-TIP3-OH2-OT SOLV-2191-TIP3-H2-HT - 4826 72 7005 7006 # SOLV-2192-TIP3-OH2-OT SOLV-2192-TIP3-H1-HT - 4827 72 7005 7007 # SOLV-2192-TIP3-OH2-OT SOLV-2192-TIP3-H2-HT - 4828 72 7008 7009 # SOLV-2193-TIP3-OH2-OT SOLV-2193-TIP3-H1-HT - 4829 72 7008 7010 # SOLV-2193-TIP3-OH2-OT SOLV-2193-TIP3-H2-HT - 4830 72 7011 7012 # SOLV-2194-TIP3-OH2-OT SOLV-2194-TIP3-H1-HT - 4831 72 7011 7013 # SOLV-2194-TIP3-OH2-OT SOLV-2194-TIP3-H2-HT - 4832 72 7014 7015 # SOLV-2195-TIP3-OH2-OT SOLV-2195-TIP3-H1-HT - 4833 72 7014 7016 # SOLV-2195-TIP3-OH2-OT SOLV-2195-TIP3-H2-HT - 4834 72 7017 7018 # SOLV-2196-TIP3-OH2-OT SOLV-2196-TIP3-H1-HT - 4835 72 7017 7019 # SOLV-2196-TIP3-OH2-OT SOLV-2196-TIP3-H2-HT - 4836 72 7020 7021 # SOLV-2197-TIP3-OH2-OT SOLV-2197-TIP3-H1-HT - 4837 72 7020 7022 # SOLV-2197-TIP3-OH2-OT SOLV-2197-TIP3-H2-HT - 4838 72 7023 7024 # SOLV-2198-TIP3-OH2-OT SOLV-2198-TIP3-H1-HT - 4839 72 7023 7025 # SOLV-2198-TIP3-OH2-OT SOLV-2198-TIP3-H2-HT - 4840 72 7026 7027 # SOLV-2199-TIP3-OH2-OT SOLV-2199-TIP3-H1-HT - 4841 72 7026 7028 # SOLV-2199-TIP3-OH2-OT SOLV-2199-TIP3-H2-HT - 4842 72 7029 7030 # SOLV-2200-TIP3-OH2-OT SOLV-2200-TIP3-H1-HT - 4843 72 7029 7031 # SOLV-2200-TIP3-OH2-OT SOLV-2200-TIP3-H2-HT - 4844 72 7032 7033 # SOLV-2201-TIP3-OH2-OT SOLV-2201-TIP3-H1-HT - 4845 72 7032 7034 # SOLV-2201-TIP3-OH2-OT SOLV-2201-TIP3-H2-HT - 4846 72 7035 7036 # SOLV-2202-TIP3-OH2-OT SOLV-2202-TIP3-H1-HT - 4847 72 7035 7037 # SOLV-2202-TIP3-OH2-OT SOLV-2202-TIP3-H2-HT - 4848 72 7038 7039 # SOLV-2203-TIP3-OH2-OT SOLV-2203-TIP3-H1-HT - 4849 72 7038 7040 # SOLV-2203-TIP3-OH2-OT SOLV-2203-TIP3-H2-HT - 4850 72 7041 7042 # SOLV-2204-TIP3-OH2-OT SOLV-2204-TIP3-H1-HT - 4851 72 7041 7043 # SOLV-2204-TIP3-OH2-OT SOLV-2204-TIP3-H2-HT - 4852 72 7044 7045 # SOLV-2205-TIP3-OH2-OT SOLV-2205-TIP3-H1-HT - 4853 72 7044 7046 # SOLV-2205-TIP3-OH2-OT SOLV-2205-TIP3-H2-HT - 4854 72 7047 7048 # SOLV-2206-TIP3-OH2-OT SOLV-2206-TIP3-H1-HT - 4855 72 7047 7049 # SOLV-2206-TIP3-OH2-OT SOLV-2206-TIP3-H2-HT - 4856 72 7050 7051 # SOLV-2207-TIP3-OH2-OT SOLV-2207-TIP3-H1-HT - 4857 72 7050 7052 # SOLV-2207-TIP3-OH2-OT SOLV-2207-TIP3-H2-HT - 4858 72 7053 7054 # SOLV-2208-TIP3-OH2-OT SOLV-2208-TIP3-H1-HT - 4859 72 7053 7055 # SOLV-2208-TIP3-OH2-OT SOLV-2208-TIP3-H2-HT - 4860 72 7056 7057 # SOLV-2209-TIP3-OH2-OT SOLV-2209-TIP3-H1-HT - 4861 72 7056 7058 # SOLV-2209-TIP3-OH2-OT SOLV-2209-TIP3-H2-HT - 4862 72 7059 7060 # SOLV-2210-TIP3-OH2-OT SOLV-2210-TIP3-H1-HT - 4863 72 7059 7061 # SOLV-2210-TIP3-OH2-OT SOLV-2210-TIP3-H2-HT - 4864 72 7062 7063 # SOLV-2211-TIP3-OH2-OT SOLV-2211-TIP3-H1-HT - 4865 72 7062 7064 # SOLV-2211-TIP3-OH2-OT SOLV-2211-TIP3-H2-HT - 4866 72 7065 7066 # SOLV-2212-TIP3-OH2-OT SOLV-2212-TIP3-H1-HT - 4867 72 7065 7067 # SOLV-2212-TIP3-OH2-OT SOLV-2212-TIP3-H2-HT - 4868 72 7068 7069 # SOLV-2213-TIP3-OH2-OT SOLV-2213-TIP3-H1-HT - 4869 72 7068 7070 # SOLV-2213-TIP3-OH2-OT SOLV-2213-TIP3-H2-HT - 4870 72 7071 7072 # SOLV-2214-TIP3-OH2-OT SOLV-2214-TIP3-H1-HT - 4871 72 7071 7073 # SOLV-2214-TIP3-OH2-OT SOLV-2214-TIP3-H2-HT - 4872 72 7074 7075 # SOLV-2215-TIP3-OH2-OT SOLV-2215-TIP3-H1-HT - 4873 72 7074 7076 # SOLV-2215-TIP3-OH2-OT SOLV-2215-TIP3-H2-HT - 4874 72 7077 7078 # SOLV-2216-TIP3-OH2-OT SOLV-2216-TIP3-H1-HT - 4875 72 7077 7079 # SOLV-2216-TIP3-OH2-OT SOLV-2216-TIP3-H2-HT - 4876 72 7080 7081 # SOLV-2217-TIP3-OH2-OT SOLV-2217-TIP3-H1-HT - 4877 72 7080 7082 # SOLV-2217-TIP3-OH2-OT SOLV-2217-TIP3-H2-HT - 4878 72 7083 7084 # SOLV-2218-TIP3-OH2-OT SOLV-2218-TIP3-H1-HT - 4879 72 7083 7085 # SOLV-2218-TIP3-OH2-OT SOLV-2218-TIP3-H2-HT - 4880 72 7086 7087 # SOLV-2219-TIP3-OH2-OT SOLV-2219-TIP3-H1-HT - 4881 72 7086 7088 # SOLV-2219-TIP3-OH2-OT SOLV-2219-TIP3-H2-HT - 4882 72 7089 7090 # SOLV-2220-TIP3-OH2-OT SOLV-2220-TIP3-H1-HT - 4883 72 7089 7091 # SOLV-2220-TIP3-OH2-OT SOLV-2220-TIP3-H2-HT - 4884 72 7092 7093 # SOLV-2221-TIP3-OH2-OT SOLV-2221-TIP3-H1-HT - 4885 72 7092 7094 # SOLV-2221-TIP3-OH2-OT SOLV-2221-TIP3-H2-HT - 4886 72 7095 7096 # SOLV-2222-TIP3-OH2-OT SOLV-2222-TIP3-H1-HT - 4887 72 7095 7097 # SOLV-2222-TIP3-OH2-OT SOLV-2222-TIP3-H2-HT - 4888 72 7098 7099 # SOLV-2223-TIP3-OH2-OT SOLV-2223-TIP3-H1-HT - 4889 72 7098 7100 # SOLV-2223-TIP3-OH2-OT SOLV-2223-TIP3-H2-HT - 4890 72 7101 7102 # SOLV-2224-TIP3-OH2-OT SOLV-2224-TIP3-H1-HT - 4891 72 7101 7103 # SOLV-2224-TIP3-OH2-OT SOLV-2224-TIP3-H2-HT - 4892 72 7104 7105 # SOLV-2225-TIP3-OH2-OT SOLV-2225-TIP3-H1-HT - 4893 72 7104 7106 # SOLV-2225-TIP3-OH2-OT SOLV-2225-TIP3-H2-HT - 4894 72 7107 7108 # SOLV-2226-TIP3-OH2-OT SOLV-2226-TIP3-H1-HT - 4895 72 7107 7109 # SOLV-2226-TIP3-OH2-OT SOLV-2226-TIP3-H2-HT - 4896 72 7110 7111 # SOLV-2227-TIP3-OH2-OT SOLV-2227-TIP3-H1-HT - 4897 72 7110 7112 # SOLV-2227-TIP3-OH2-OT SOLV-2227-TIP3-H2-HT - 4898 72 7113 7114 # SOLV-2228-TIP3-OH2-OT SOLV-2228-TIP3-H1-HT - 4899 72 7113 7115 # SOLV-2228-TIP3-OH2-OT SOLV-2228-TIP3-H2-HT - 4900 72 7116 7117 # SOLV-2229-TIP3-OH2-OT SOLV-2229-TIP3-H1-HT - 4901 72 7116 7118 # SOLV-2229-TIP3-OH2-OT SOLV-2229-TIP3-H2-HT - 4902 72 7119 7120 # SOLV-2230-TIP3-OH2-OT SOLV-2230-TIP3-H1-HT - 4903 72 7119 7121 # SOLV-2230-TIP3-OH2-OT SOLV-2230-TIP3-H2-HT - 4904 72 7122 7123 # SOLV-2231-TIP3-OH2-OT SOLV-2231-TIP3-H1-HT - 4905 72 7122 7124 # SOLV-2231-TIP3-OH2-OT SOLV-2231-TIP3-H2-HT - 4906 72 7125 7126 # SOLV-2232-TIP3-OH2-OT SOLV-2232-TIP3-H1-HT - 4907 72 7125 7127 # SOLV-2232-TIP3-OH2-OT SOLV-2232-TIP3-H2-HT - 4908 72 7128 7129 # SOLV-2233-TIP3-OH2-OT SOLV-2233-TIP3-H1-HT - 4909 72 7128 7130 # SOLV-2233-TIP3-OH2-OT SOLV-2233-TIP3-H2-HT - 4910 72 7131 7132 # SOLV-2234-TIP3-OH2-OT SOLV-2234-TIP3-H1-HT - 4911 72 7131 7133 # SOLV-2234-TIP3-OH2-OT SOLV-2234-TIP3-H2-HT - 4912 72 7134 7135 # SOLV-2235-TIP3-OH2-OT SOLV-2235-TIP3-H1-HT - 4913 72 7134 7136 # SOLV-2235-TIP3-OH2-OT SOLV-2235-TIP3-H2-HT - 4914 72 7137 7138 # SOLV-2236-TIP3-OH2-OT SOLV-2236-TIP3-H1-HT - 4915 72 7137 7139 # SOLV-2236-TIP3-OH2-OT SOLV-2236-TIP3-H2-HT - 4916 72 7140 7141 # SOLV-2237-TIP3-OH2-OT SOLV-2237-TIP3-H1-HT - 4917 72 7140 7142 # SOLV-2237-TIP3-OH2-OT SOLV-2237-TIP3-H2-HT - 4918 72 7143 7144 # SOLV-2238-TIP3-OH2-OT SOLV-2238-TIP3-H1-HT - 4919 72 7143 7145 # SOLV-2238-TIP3-OH2-OT SOLV-2238-TIP3-H2-HT - 4920 72 7146 7147 # SOLV-2239-TIP3-OH2-OT SOLV-2239-TIP3-H1-HT - 4921 72 7146 7148 # SOLV-2239-TIP3-OH2-OT SOLV-2239-TIP3-H2-HT - 4922 72 7149 7150 # SOLV-2240-TIP3-OH2-OT SOLV-2240-TIP3-H1-HT - 4923 72 7149 7151 # SOLV-2240-TIP3-OH2-OT SOLV-2240-TIP3-H2-HT - 4924 72 7152 7153 # SOLV-2241-TIP3-OH2-OT SOLV-2241-TIP3-H1-HT - 4925 72 7152 7154 # SOLV-2241-TIP3-OH2-OT SOLV-2241-TIP3-H2-HT - 4926 72 7155 7156 # SOLV-2242-TIP3-OH2-OT SOLV-2242-TIP3-H1-HT - 4927 72 7155 7157 # SOLV-2242-TIP3-OH2-OT SOLV-2242-TIP3-H2-HT - 4928 72 7158 7159 # SOLV-2243-TIP3-OH2-OT SOLV-2243-TIP3-H1-HT - 4929 72 7158 7160 # SOLV-2243-TIP3-OH2-OT SOLV-2243-TIP3-H2-HT - 4930 72 7161 7162 # SOLV-2244-TIP3-OH2-OT SOLV-2244-TIP3-H1-HT - 4931 72 7161 7163 # SOLV-2244-TIP3-OH2-OT SOLV-2244-TIP3-H2-HT - 4932 72 7164 7165 # SOLV-2245-TIP3-OH2-OT SOLV-2245-TIP3-H1-HT - 4933 72 7164 7166 # SOLV-2245-TIP3-OH2-OT SOLV-2245-TIP3-H2-HT - 4934 72 7167 7168 # SOLV-2246-TIP3-OH2-OT SOLV-2246-TIP3-H1-HT - 4935 72 7167 7169 # SOLV-2246-TIP3-OH2-OT SOLV-2246-TIP3-H2-HT - 4936 72 7170 7171 # SOLV-2247-TIP3-OH2-OT SOLV-2247-TIP3-H1-HT - 4937 72 7170 7172 # SOLV-2247-TIP3-OH2-OT SOLV-2247-TIP3-H2-HT - 4938 72 7173 7174 # SOLV-2248-TIP3-OH2-OT SOLV-2248-TIP3-H1-HT - 4939 72 7173 7175 # SOLV-2248-TIP3-OH2-OT SOLV-2248-TIP3-H2-HT - 4940 72 7176 7177 # SOLV-2249-TIP3-OH2-OT SOLV-2249-TIP3-H1-HT - 4941 72 7176 7178 # SOLV-2249-TIP3-OH2-OT SOLV-2249-TIP3-H2-HT - 4942 72 7179 7180 # SOLV-2250-TIP3-OH2-OT SOLV-2250-TIP3-H1-HT - 4943 72 7179 7181 # SOLV-2250-TIP3-OH2-OT SOLV-2250-TIP3-H2-HT - 4944 72 7182 7183 # SOLV-2251-TIP3-OH2-OT SOLV-2251-TIP3-H1-HT - 4945 72 7182 7184 # SOLV-2251-TIP3-OH2-OT SOLV-2251-TIP3-H2-HT - 4946 72 7185 7186 # SOLV-2252-TIP3-OH2-OT SOLV-2252-TIP3-H1-HT - 4947 72 7185 7187 # SOLV-2252-TIP3-OH2-OT SOLV-2252-TIP3-H2-HT - 4948 72 7188 7189 # SOLV-2253-TIP3-OH2-OT SOLV-2253-TIP3-H1-HT - 4949 72 7188 7190 # SOLV-2253-TIP3-OH2-OT SOLV-2253-TIP3-H2-HT - 4950 72 7191 7192 # SOLV-2254-TIP3-OH2-OT SOLV-2254-TIP3-H1-HT - 4951 72 7191 7193 # SOLV-2254-TIP3-OH2-OT SOLV-2254-TIP3-H2-HT - 4952 72 7194 7195 # SOLV-2255-TIP3-OH2-OT SOLV-2255-TIP3-H1-HT - 4953 72 7194 7196 # SOLV-2255-TIP3-OH2-OT SOLV-2255-TIP3-H2-HT - 4954 72 7197 7198 # SOLV-2256-TIP3-OH2-OT SOLV-2256-TIP3-H1-HT - 4955 72 7197 7199 # SOLV-2256-TIP3-OH2-OT SOLV-2256-TIP3-H2-HT - 4956 72 7200 7201 # SOLV-2257-TIP3-OH2-OT SOLV-2257-TIP3-H1-HT - 4957 72 7200 7202 # SOLV-2257-TIP3-OH2-OT SOLV-2257-TIP3-H2-HT - 4958 72 7203 7204 # SOLV-2258-TIP3-OH2-OT SOLV-2258-TIP3-H1-HT - 4959 72 7203 7205 # SOLV-2258-TIP3-OH2-OT SOLV-2258-TIP3-H2-HT - 4960 72 7206 7207 # SOLV-2259-TIP3-OH2-OT SOLV-2259-TIP3-H1-HT - 4961 72 7206 7208 # SOLV-2259-TIP3-OH2-OT SOLV-2259-TIP3-H2-HT - 4962 72 7209 7210 # SOLV-2260-TIP3-OH2-OT SOLV-2260-TIP3-H1-HT - 4963 72 7209 7211 # SOLV-2260-TIP3-OH2-OT SOLV-2260-TIP3-H2-HT - 4964 72 7212 7213 # SOLV-2261-TIP3-OH2-OT SOLV-2261-TIP3-H1-HT - 4965 72 7212 7214 # SOLV-2261-TIP3-OH2-OT SOLV-2261-TIP3-H2-HT - 4966 72 7215 7216 # SOLV-2262-TIP3-OH2-OT SOLV-2262-TIP3-H1-HT - 4967 72 7215 7217 # SOLV-2262-TIP3-OH2-OT SOLV-2262-TIP3-H2-HT - 4968 72 7218 7219 # SOLV-2263-TIP3-OH2-OT SOLV-2263-TIP3-H1-HT - 4969 72 7218 7220 # SOLV-2263-TIP3-OH2-OT SOLV-2263-TIP3-H2-HT - 4970 72 7221 7222 # SOLV-2264-TIP3-OH2-OT SOLV-2264-TIP3-H1-HT - 4971 72 7221 7223 # SOLV-2264-TIP3-OH2-OT SOLV-2264-TIP3-H2-HT - 4972 72 7224 7225 # SOLV-2265-TIP3-OH2-OT SOLV-2265-TIP3-H1-HT - 4973 72 7224 7226 # SOLV-2265-TIP3-OH2-OT SOLV-2265-TIP3-H2-HT - 4974 72 7227 7228 # SOLV-2266-TIP3-OH2-OT SOLV-2266-TIP3-H1-HT - 4975 72 7227 7229 # SOLV-2266-TIP3-OH2-OT SOLV-2266-TIP3-H2-HT - 4976 72 7230 7231 # SOLV-2267-TIP3-OH2-OT SOLV-2267-TIP3-H1-HT - 4977 72 7230 7232 # SOLV-2267-TIP3-OH2-OT SOLV-2267-TIP3-H2-HT - 4978 72 7233 7234 # SOLV-2268-TIP3-OH2-OT SOLV-2268-TIP3-H1-HT - 4979 72 7233 7235 # SOLV-2268-TIP3-OH2-OT SOLV-2268-TIP3-H2-HT - 4980 72 7236 7237 # SOLV-2269-TIP3-OH2-OT SOLV-2269-TIP3-H1-HT - 4981 72 7236 7238 # SOLV-2269-TIP3-OH2-OT SOLV-2269-TIP3-H2-HT - 4982 72 7239 7240 # SOLV-2270-TIP3-OH2-OT SOLV-2270-TIP3-H1-HT - 4983 72 7239 7241 # SOLV-2270-TIP3-OH2-OT SOLV-2270-TIP3-H2-HT - 4984 72 7242 7243 # SOLV-2271-TIP3-OH2-OT SOLV-2271-TIP3-H1-HT - 4985 72 7242 7244 # SOLV-2271-TIP3-OH2-OT SOLV-2271-TIP3-H2-HT - 4986 72 7245 7246 # SOLV-2272-TIP3-OH2-OT SOLV-2272-TIP3-H1-HT - 4987 72 7245 7247 # SOLV-2272-TIP3-OH2-OT SOLV-2272-TIP3-H2-HT - 4988 72 7248 7249 # SOLV-2273-TIP3-OH2-OT SOLV-2273-TIP3-H1-HT - 4989 72 7248 7250 # SOLV-2273-TIP3-OH2-OT SOLV-2273-TIP3-H2-HT - 4990 72 7251 7252 # SOLV-2274-TIP3-OH2-OT SOLV-2274-TIP3-H1-HT - 4991 72 7251 7253 # SOLV-2274-TIP3-OH2-OT SOLV-2274-TIP3-H2-HT - 4992 72 7254 7255 # SOLV-2275-TIP3-OH2-OT SOLV-2275-TIP3-H1-HT - 4993 72 7254 7256 # SOLV-2275-TIP3-OH2-OT SOLV-2275-TIP3-H2-HT - 4994 72 7257 7258 # SOLV-2276-TIP3-OH2-OT SOLV-2276-TIP3-H1-HT - 4995 72 7257 7259 # SOLV-2276-TIP3-OH2-OT SOLV-2276-TIP3-H2-HT - 4996 72 7260 7261 # SOLV-2277-TIP3-OH2-OT SOLV-2277-TIP3-H1-HT - 4997 72 7260 7262 # SOLV-2277-TIP3-OH2-OT SOLV-2277-TIP3-H2-HT - 4998 72 7263 7264 # SOLV-2278-TIP3-OH2-OT SOLV-2278-TIP3-H1-HT - 4999 72 7263 7265 # SOLV-2278-TIP3-OH2-OT SOLV-2278-TIP3-H2-HT - 5000 72 7266 7267 # SOLV-2279-TIP3-OH2-OT SOLV-2279-TIP3-H1-HT - 5001 72 7266 7268 # SOLV-2279-TIP3-OH2-OT SOLV-2279-TIP3-H2-HT - 5002 72 7269 7270 # SOLV-2280-TIP3-OH2-OT SOLV-2280-TIP3-H1-HT - 5003 72 7269 7271 # SOLV-2280-TIP3-OH2-OT SOLV-2280-TIP3-H2-HT - 5004 72 7272 7273 # SOLV-2281-TIP3-OH2-OT SOLV-2281-TIP3-H1-HT - 5005 72 7272 7274 # SOLV-2281-TIP3-OH2-OT SOLV-2281-TIP3-H2-HT - 5006 72 7275 7276 # SOLV-2282-TIP3-OH2-OT SOLV-2282-TIP3-H1-HT - 5007 72 7275 7277 # SOLV-2282-TIP3-OH2-OT SOLV-2282-TIP3-H2-HT - 5008 72 7278 7279 # SOLV-2283-TIP3-OH2-OT SOLV-2283-TIP3-H1-HT - 5009 72 7278 7280 # SOLV-2283-TIP3-OH2-OT SOLV-2283-TIP3-H2-HT - 5010 72 7281 7282 # SOLV-2284-TIP3-OH2-OT SOLV-2284-TIP3-H1-HT - 5011 72 7281 7283 # SOLV-2284-TIP3-OH2-OT SOLV-2284-TIP3-H2-HT - 5012 72 7284 7285 # SOLV-2285-TIP3-OH2-OT SOLV-2285-TIP3-H1-HT - 5013 72 7284 7286 # SOLV-2285-TIP3-OH2-OT SOLV-2285-TIP3-H2-HT - 5014 72 7287 7288 # SOLV-2286-TIP3-OH2-OT SOLV-2286-TIP3-H1-HT - 5015 72 7287 7289 # SOLV-2286-TIP3-OH2-OT SOLV-2286-TIP3-H2-HT - 5016 72 7290 7291 # SOLV-2287-TIP3-OH2-OT SOLV-2287-TIP3-H1-HT - 5017 72 7290 7292 # SOLV-2287-TIP3-OH2-OT SOLV-2287-TIP3-H2-HT - 5018 72 7293 7294 # SOLV-2288-TIP3-OH2-OT SOLV-2288-TIP3-H1-HT - 5019 72 7293 7295 # SOLV-2288-TIP3-OH2-OT SOLV-2288-TIP3-H2-HT - 5020 72 7296 7297 # SOLV-2289-TIP3-OH2-OT SOLV-2289-TIP3-H1-HT - 5021 72 7296 7298 # SOLV-2289-TIP3-OH2-OT SOLV-2289-TIP3-H2-HT - 5022 72 7299 7300 # SOLV-2290-TIP3-OH2-OT SOLV-2290-TIP3-H1-HT - 5023 72 7299 7301 # SOLV-2290-TIP3-OH2-OT SOLV-2290-TIP3-H2-HT - 5024 72 7302 7303 # SOLV-2291-TIP3-OH2-OT SOLV-2291-TIP3-H1-HT - 5025 72 7302 7304 # SOLV-2291-TIP3-OH2-OT SOLV-2291-TIP3-H2-HT - 5026 72 7305 7306 # SOLV-2292-TIP3-OH2-OT SOLV-2292-TIP3-H1-HT - 5027 72 7305 7307 # SOLV-2292-TIP3-OH2-OT SOLV-2292-TIP3-H2-HT - 5028 72 7308 7309 # SOLV-2293-TIP3-OH2-OT SOLV-2293-TIP3-H1-HT - 5029 72 7308 7310 # SOLV-2293-TIP3-OH2-OT SOLV-2293-TIP3-H2-HT - 5030 72 7311 7312 # SOLV-2294-TIP3-OH2-OT SOLV-2294-TIP3-H1-HT - 5031 72 7311 7313 # SOLV-2294-TIP3-OH2-OT SOLV-2294-TIP3-H2-HT - 5032 72 7314 7315 # SOLV-2295-TIP3-OH2-OT SOLV-2295-TIP3-H1-HT - 5033 72 7314 7316 # SOLV-2295-TIP3-OH2-OT SOLV-2295-TIP3-H2-HT - 5034 72 7317 7318 # SOLV-2296-TIP3-OH2-OT SOLV-2296-TIP3-H1-HT - 5035 72 7317 7319 # SOLV-2296-TIP3-OH2-OT SOLV-2296-TIP3-H2-HT - 5036 72 7320 7321 # SOLV-2297-TIP3-OH2-OT SOLV-2297-TIP3-H1-HT - 5037 72 7320 7322 # SOLV-2297-TIP3-OH2-OT SOLV-2297-TIP3-H2-HT - 5038 72 7323 7324 # SOLV-2298-TIP3-OH2-OT SOLV-2298-TIP3-H1-HT - 5039 72 7323 7325 # SOLV-2298-TIP3-OH2-OT SOLV-2298-TIP3-H2-HT - 5040 72 7326 7327 # SOLV-2299-TIP3-OH2-OT SOLV-2299-TIP3-H1-HT - 5041 72 7326 7328 # SOLV-2299-TIP3-OH2-OT SOLV-2299-TIP3-H2-HT - 5042 72 7329 7330 # SOLV-2300-TIP3-OH2-OT SOLV-2300-TIP3-H1-HT - 5043 72 7329 7331 # SOLV-2300-TIP3-OH2-OT SOLV-2300-TIP3-H2-HT - 5044 72 7332 7333 # SOLV-2301-TIP3-OH2-OT SOLV-2301-TIP3-H1-HT - 5045 72 7332 7334 # SOLV-2301-TIP3-OH2-OT SOLV-2301-TIP3-H2-HT - 5046 72 7335 7336 # SOLV-2302-TIP3-OH2-OT SOLV-2302-TIP3-H1-HT - 5047 72 7335 7337 # SOLV-2302-TIP3-OH2-OT SOLV-2302-TIP3-H2-HT - 5048 72 7338 7339 # SOLV-2303-TIP3-OH2-OT SOLV-2303-TIP3-H1-HT - 5049 72 7338 7340 # SOLV-2303-TIP3-OH2-OT SOLV-2303-TIP3-H2-HT - 5050 72 7341 7342 # SOLV-2304-TIP3-OH2-OT SOLV-2304-TIP3-H1-HT - 5051 72 7341 7343 # SOLV-2304-TIP3-OH2-OT SOLV-2304-TIP3-H2-HT - 5052 72 7344 7345 # SOLV-2305-TIP3-OH2-OT SOLV-2305-TIP3-H1-HT - 5053 72 7344 7346 # SOLV-2305-TIP3-OH2-OT SOLV-2305-TIP3-H2-HT - 5054 72 7347 7348 # SOLV-2306-TIP3-OH2-OT SOLV-2306-TIP3-H1-HT - 5055 72 7347 7349 # SOLV-2306-TIP3-OH2-OT SOLV-2306-TIP3-H2-HT - 5056 72 7350 7351 # SOLV-2307-TIP3-OH2-OT SOLV-2307-TIP3-H1-HT - 5057 72 7350 7352 # SOLV-2307-TIP3-OH2-OT SOLV-2307-TIP3-H2-HT - 5058 72 7353 7354 # SOLV-2308-TIP3-OH2-OT SOLV-2308-TIP3-H1-HT - 5059 72 7353 7355 # SOLV-2308-TIP3-OH2-OT SOLV-2308-TIP3-H2-HT - 5060 72 7356 7357 # SOLV-2309-TIP3-OH2-OT SOLV-2309-TIP3-H1-HT - 5061 72 7356 7358 # SOLV-2309-TIP3-OH2-OT SOLV-2309-TIP3-H2-HT - 5062 72 7359 7360 # SOLV-2310-TIP3-OH2-OT SOLV-2310-TIP3-H1-HT - 5063 72 7359 7361 # SOLV-2310-TIP3-OH2-OT SOLV-2310-TIP3-H2-HT - 5064 72 7362 7363 # SOLV-2311-TIP3-OH2-OT SOLV-2311-TIP3-H1-HT - 5065 72 7362 7364 # SOLV-2311-TIP3-OH2-OT SOLV-2311-TIP3-H2-HT - 5066 72 7365 7366 # SOLV-2312-TIP3-OH2-OT SOLV-2312-TIP3-H1-HT - 5067 72 7365 7367 # SOLV-2312-TIP3-OH2-OT SOLV-2312-TIP3-H2-HT - 5068 72 7368 7369 # SOLV-2313-TIP3-OH2-OT SOLV-2313-TIP3-H1-HT - 5069 72 7368 7370 # SOLV-2313-TIP3-OH2-OT SOLV-2313-TIP3-H2-HT - 5070 72 7371 7372 # SOLV-2314-TIP3-OH2-OT SOLV-2314-TIP3-H1-HT - 5071 72 7371 7373 # SOLV-2314-TIP3-OH2-OT SOLV-2314-TIP3-H2-HT - 5072 72 7374 7375 # SOLV-2315-TIP3-OH2-OT SOLV-2315-TIP3-H1-HT - 5073 72 7374 7376 # SOLV-2315-TIP3-OH2-OT SOLV-2315-TIP3-H2-HT - 5074 72 7377 7378 # SOLV-2316-TIP3-OH2-OT SOLV-2316-TIP3-H1-HT - 5075 72 7377 7379 # SOLV-2316-TIP3-OH2-OT SOLV-2316-TIP3-H2-HT - 5076 72 7380 7381 # SOLV-2317-TIP3-OH2-OT SOLV-2317-TIP3-H1-HT - 5077 72 7380 7382 # SOLV-2317-TIP3-OH2-OT SOLV-2317-TIP3-H2-HT - 5078 72 7383 7384 # SOLV-2318-TIP3-OH2-OT SOLV-2318-TIP3-H1-HT - 5079 72 7383 7385 # SOLV-2318-TIP3-OH2-OT SOLV-2318-TIP3-H2-HT - 5080 72 7386 7387 # SOLV-2319-TIP3-OH2-OT SOLV-2319-TIP3-H1-HT - 5081 72 7386 7388 # SOLV-2319-TIP3-OH2-OT SOLV-2319-TIP3-H2-HT - 5082 72 7389 7390 # SOLV-2320-TIP3-OH2-OT SOLV-2320-TIP3-H1-HT - 5083 72 7389 7391 # SOLV-2320-TIP3-OH2-OT SOLV-2320-TIP3-H2-HT - 5084 72 7392 7393 # SOLV-2321-TIP3-OH2-OT SOLV-2321-TIP3-H1-HT - 5085 72 7392 7394 # SOLV-2321-TIP3-OH2-OT SOLV-2321-TIP3-H2-HT - 5086 72 7395 7396 # SOLV-2322-TIP3-OH2-OT SOLV-2322-TIP3-H1-HT - 5087 72 7395 7397 # SOLV-2322-TIP3-OH2-OT SOLV-2322-TIP3-H2-HT - 5088 72 7398 7399 # SOLV-2323-TIP3-OH2-OT SOLV-2323-TIP3-H1-HT - 5089 72 7398 7400 # SOLV-2323-TIP3-OH2-OT SOLV-2323-TIP3-H2-HT - 5090 72 7401 7402 # SOLV-2324-TIP3-OH2-OT SOLV-2324-TIP3-H1-HT - 5091 72 7401 7403 # SOLV-2324-TIP3-OH2-OT SOLV-2324-TIP3-H2-HT - 5092 72 7404 7405 # SOLV-2325-TIP3-OH2-OT SOLV-2325-TIP3-H1-HT - 5093 72 7404 7406 # SOLV-2325-TIP3-OH2-OT SOLV-2325-TIP3-H2-HT - 5094 72 7407 7408 # SOLV-2326-TIP3-OH2-OT SOLV-2326-TIP3-H1-HT - 5095 72 7407 7409 # SOLV-2326-TIP3-OH2-OT SOLV-2326-TIP3-H2-HT - 5096 72 7410 7411 # SOLV-2327-TIP3-OH2-OT SOLV-2327-TIP3-H1-HT - 5097 72 7410 7412 # SOLV-2327-TIP3-OH2-OT SOLV-2327-TIP3-H2-HT - 5098 72 7413 7414 # SOLV-2328-TIP3-OH2-OT SOLV-2328-TIP3-H1-HT - 5099 72 7413 7415 # SOLV-2328-TIP3-OH2-OT SOLV-2328-TIP3-H2-HT - 5100 72 7416 7417 # SOLV-2329-TIP3-OH2-OT SOLV-2329-TIP3-H1-HT - 5101 72 7416 7418 # SOLV-2329-TIP3-OH2-OT SOLV-2329-TIP3-H2-HT - 5102 72 7419 7420 # SOLV-2330-TIP3-OH2-OT SOLV-2330-TIP3-H1-HT - 5103 72 7419 7421 # SOLV-2330-TIP3-OH2-OT SOLV-2330-TIP3-H2-HT - 5104 72 7422 7423 # SOLV-2331-TIP3-OH2-OT SOLV-2331-TIP3-H1-HT - 5105 72 7422 7424 # SOLV-2331-TIP3-OH2-OT SOLV-2331-TIP3-H2-HT - 5106 72 7425 7426 # SOLV-2332-TIP3-OH2-OT SOLV-2332-TIP3-H1-HT - 5107 72 7425 7427 # SOLV-2332-TIP3-OH2-OT SOLV-2332-TIP3-H2-HT - 5108 72 7428 7429 # SOLV-2333-TIP3-OH2-OT SOLV-2333-TIP3-H1-HT - 5109 72 7428 7430 # SOLV-2333-TIP3-OH2-OT SOLV-2333-TIP3-H2-HT - 5110 72 7431 7432 # SOLV-2334-TIP3-OH2-OT SOLV-2334-TIP3-H1-HT - 5111 72 7431 7433 # SOLV-2334-TIP3-OH2-OT SOLV-2334-TIP3-H2-HT - 5112 72 7434 7435 # SOLV-2335-TIP3-OH2-OT SOLV-2335-TIP3-H1-HT - 5113 72 7434 7436 # SOLV-2335-TIP3-OH2-OT SOLV-2335-TIP3-H2-HT - 5114 72 7437 7438 # SOLV-2336-TIP3-OH2-OT SOLV-2336-TIP3-H1-HT - 5115 72 7437 7439 # SOLV-2336-TIP3-OH2-OT SOLV-2336-TIP3-H2-HT - 5116 72 7440 7441 # SOLV-2337-TIP3-OH2-OT SOLV-2337-TIP3-H1-HT - 5117 72 7440 7442 # SOLV-2337-TIP3-OH2-OT SOLV-2337-TIP3-H2-HT - 5118 72 7443 7444 # SOLV-2338-TIP3-OH2-OT SOLV-2338-TIP3-H1-HT - 5119 72 7443 7445 # SOLV-2338-TIP3-OH2-OT SOLV-2338-TIP3-H2-HT - 5120 72 7446 7447 # SOLV-2339-TIP3-OH2-OT SOLV-2339-TIP3-H1-HT - 5121 72 7446 7448 # SOLV-2339-TIP3-OH2-OT SOLV-2339-TIP3-H2-HT - 5122 72 7449 7450 # SOLV-2340-TIP3-OH2-OT SOLV-2340-TIP3-H1-HT - 5123 72 7449 7451 # SOLV-2340-TIP3-OH2-OT SOLV-2340-TIP3-H2-HT - 5124 72 7452 7453 # SOLV-2341-TIP3-OH2-OT SOLV-2341-TIP3-H1-HT - 5125 72 7452 7454 # SOLV-2341-TIP3-OH2-OT SOLV-2341-TIP3-H2-HT - 5126 72 7455 7456 # SOLV-2342-TIP3-OH2-OT SOLV-2342-TIP3-H1-HT - 5127 72 7455 7457 # SOLV-2342-TIP3-OH2-OT SOLV-2342-TIP3-H2-HT - 5128 72 7458 7459 # SOLV-2343-TIP3-OH2-OT SOLV-2343-TIP3-H1-HT - 5129 72 7458 7460 # SOLV-2343-TIP3-OH2-OT SOLV-2343-TIP3-H2-HT - 5130 72 7461 7462 # SOLV-2344-TIP3-OH2-OT SOLV-2344-TIP3-H1-HT - 5131 72 7461 7463 # SOLV-2344-TIP3-OH2-OT SOLV-2344-TIP3-H2-HT - 5132 72 7464 7465 # SOLV-2345-TIP3-OH2-OT SOLV-2345-TIP3-H1-HT - 5133 72 7464 7466 # SOLV-2345-TIP3-OH2-OT SOLV-2345-TIP3-H2-HT - 5134 72 7467 7468 # SOLV-2346-TIP3-OH2-OT SOLV-2346-TIP3-H1-HT - 5135 72 7467 7469 # SOLV-2346-TIP3-OH2-OT SOLV-2346-TIP3-H2-HT - 5136 72 7470 7471 # SOLV-2347-TIP3-OH2-OT SOLV-2347-TIP3-H1-HT - 5137 72 7470 7472 # SOLV-2347-TIP3-OH2-OT SOLV-2347-TIP3-H2-HT - 5138 72 7473 7474 # SOLV-2348-TIP3-OH2-OT SOLV-2348-TIP3-H1-HT - 5139 72 7473 7475 # SOLV-2348-TIP3-OH2-OT SOLV-2348-TIP3-H2-HT - 5140 72 7476 7477 # SOLV-2349-TIP3-OH2-OT SOLV-2349-TIP3-H1-HT - 5141 72 7476 7478 # SOLV-2349-TIP3-OH2-OT SOLV-2349-TIP3-H2-HT - 5142 72 7479 7480 # SOLV-2350-TIP3-OH2-OT SOLV-2350-TIP3-H1-HT - 5143 72 7479 7481 # SOLV-2350-TIP3-OH2-OT SOLV-2350-TIP3-H2-HT - 5144 72 7482 7483 # SOLV-2351-TIP3-OH2-OT SOLV-2351-TIP3-H1-HT - 5145 72 7482 7484 # SOLV-2351-TIP3-OH2-OT SOLV-2351-TIP3-H2-HT - 5146 72 7485 7486 # SOLV-2352-TIP3-OH2-OT SOLV-2352-TIP3-H1-HT - 5147 72 7485 7487 # SOLV-2352-TIP3-OH2-OT SOLV-2352-TIP3-H2-HT - 5148 72 7488 7489 # SOLV-2353-TIP3-OH2-OT SOLV-2353-TIP3-H1-HT - 5149 72 7488 7490 # SOLV-2353-TIP3-OH2-OT SOLV-2353-TIP3-H2-HT - 5150 72 7491 7492 # SOLV-2354-TIP3-OH2-OT SOLV-2354-TIP3-H1-HT - 5151 72 7491 7493 # SOLV-2354-TIP3-OH2-OT SOLV-2354-TIP3-H2-HT - 5152 72 7494 7495 # SOLV-2355-TIP3-OH2-OT SOLV-2355-TIP3-H1-HT - 5153 72 7494 7496 # SOLV-2355-TIP3-OH2-OT SOLV-2355-TIP3-H2-HT - 5154 72 7497 7498 # SOLV-2356-TIP3-OH2-OT SOLV-2356-TIP3-H1-HT - 5155 72 7497 7499 # SOLV-2356-TIP3-OH2-OT SOLV-2356-TIP3-H2-HT - 5156 72 7500 7501 # SOLV-2357-TIP3-OH2-OT SOLV-2357-TIP3-H1-HT - 5157 72 7500 7502 # SOLV-2357-TIP3-OH2-OT SOLV-2357-TIP3-H2-HT - 5158 72 7503 7504 # SOLV-2358-TIP3-OH2-OT SOLV-2358-TIP3-H1-HT - 5159 72 7503 7505 # SOLV-2358-TIP3-OH2-OT SOLV-2358-TIP3-H2-HT - 5160 72 7506 7507 # SOLV-2359-TIP3-OH2-OT SOLV-2359-TIP3-H1-HT - 5161 72 7506 7508 # SOLV-2359-TIP3-OH2-OT SOLV-2359-TIP3-H2-HT - 5162 72 7509 7510 # SOLV-2360-TIP3-OH2-OT SOLV-2360-TIP3-H1-HT - 5163 72 7509 7511 # SOLV-2360-TIP3-OH2-OT SOLV-2360-TIP3-H2-HT - 5164 72 7512 7513 # SOLV-2361-TIP3-OH2-OT SOLV-2361-TIP3-H1-HT - 5165 72 7512 7514 # SOLV-2361-TIP3-OH2-OT SOLV-2361-TIP3-H2-HT - 5166 72 7515 7516 # SOLV-2362-TIP3-OH2-OT SOLV-2362-TIP3-H1-HT - 5167 72 7515 7517 # SOLV-2362-TIP3-OH2-OT SOLV-2362-TIP3-H2-HT - 5168 72 7518 7519 # SOLV-2363-TIP3-OH2-OT SOLV-2363-TIP3-H1-HT - 5169 72 7518 7520 # SOLV-2363-TIP3-OH2-OT SOLV-2363-TIP3-H2-HT - 5170 72 7521 7522 # SOLV-2364-TIP3-OH2-OT SOLV-2364-TIP3-H1-HT - 5171 72 7521 7523 # SOLV-2364-TIP3-OH2-OT SOLV-2364-TIP3-H2-HT - 5172 72 7524 7525 # SOLV-2365-TIP3-OH2-OT SOLV-2365-TIP3-H1-HT - 5173 72 7524 7526 # SOLV-2365-TIP3-OH2-OT SOLV-2365-TIP3-H2-HT - 5174 72 7527 7528 # SOLV-2366-TIP3-OH2-OT SOLV-2366-TIP3-H1-HT - 5175 72 7527 7529 # SOLV-2366-TIP3-OH2-OT SOLV-2366-TIP3-H2-HT - 5176 72 7530 7531 # SOLV-2367-TIP3-OH2-OT SOLV-2367-TIP3-H1-HT - 5177 72 7530 7532 # SOLV-2367-TIP3-OH2-OT SOLV-2367-TIP3-H2-HT - 5178 72 7533 7534 # SOLV-2368-TIP3-OH2-OT SOLV-2368-TIP3-H1-HT - 5179 72 7533 7535 # SOLV-2368-TIP3-OH2-OT SOLV-2368-TIP3-H2-HT - 5180 72 7536 7537 # SOLV-2369-TIP3-OH2-OT SOLV-2369-TIP3-H1-HT - 5181 72 7536 7538 # SOLV-2369-TIP3-OH2-OT SOLV-2369-TIP3-H2-HT - 5182 72 7539 7540 # SOLV-2370-TIP3-OH2-OT SOLV-2370-TIP3-H1-HT - 5183 72 7539 7541 # SOLV-2370-TIP3-OH2-OT SOLV-2370-TIP3-H2-HT - 5184 72 7542 7543 # SOLV-2371-TIP3-OH2-OT SOLV-2371-TIP3-H1-HT - 5185 72 7542 7544 # SOLV-2371-TIP3-OH2-OT SOLV-2371-TIP3-H2-HT - 5186 72 7545 7546 # SOLV-2372-TIP3-OH2-OT SOLV-2372-TIP3-H1-HT - 5187 72 7545 7547 # SOLV-2372-TIP3-OH2-OT SOLV-2372-TIP3-H2-HT - 5188 72 7548 7549 # SOLV-2373-TIP3-OH2-OT SOLV-2373-TIP3-H1-HT - 5189 72 7548 7550 # SOLV-2373-TIP3-OH2-OT SOLV-2373-TIP3-H2-HT - 5190 72 7551 7552 # SOLV-2374-TIP3-OH2-OT SOLV-2374-TIP3-H1-HT - 5191 72 7551 7553 # SOLV-2374-TIP3-OH2-OT SOLV-2374-TIP3-H2-HT - 5192 72 7554 7555 # SOLV-2375-TIP3-OH2-OT SOLV-2375-TIP3-H1-HT - 5193 72 7554 7556 # SOLV-2375-TIP3-OH2-OT SOLV-2375-TIP3-H2-HT - 5194 72 7557 7558 # SOLV-2376-TIP3-OH2-OT SOLV-2376-TIP3-H1-HT - 5195 72 7557 7559 # SOLV-2376-TIP3-OH2-OT SOLV-2376-TIP3-H2-HT - 5196 72 7560 7561 # SOLV-2377-TIP3-OH2-OT SOLV-2377-TIP3-H1-HT - 5197 72 7560 7562 # SOLV-2377-TIP3-OH2-OT SOLV-2377-TIP3-H2-HT - 5198 72 7563 7564 # SOLV-2378-TIP3-OH2-OT SOLV-2378-TIP3-H1-HT - 5199 72 7563 7565 # SOLV-2378-TIP3-OH2-OT SOLV-2378-TIP3-H2-HT - 5200 72 7566 7567 # SOLV-2379-TIP3-OH2-OT SOLV-2379-TIP3-H1-HT - 5201 72 7566 7568 # SOLV-2379-TIP3-OH2-OT SOLV-2379-TIP3-H2-HT - 5202 72 7569 7570 # SOLV-2380-TIP3-OH2-OT SOLV-2380-TIP3-H1-HT - 5203 72 7569 7571 # SOLV-2380-TIP3-OH2-OT SOLV-2380-TIP3-H2-HT - 5204 72 7572 7573 # SOLV-2381-TIP3-OH2-OT SOLV-2381-TIP3-H1-HT - 5205 72 7572 7574 # SOLV-2381-TIP3-OH2-OT SOLV-2381-TIP3-H2-HT - 5206 72 7575 7576 # SOLV-2382-TIP3-OH2-OT SOLV-2382-TIP3-H1-HT - 5207 72 7575 7577 # SOLV-2382-TIP3-OH2-OT SOLV-2382-TIP3-H2-HT - 5208 72 7578 7579 # SOLV-2383-TIP3-OH2-OT SOLV-2383-TIP3-H1-HT - 5209 72 7578 7580 # SOLV-2383-TIP3-OH2-OT SOLV-2383-TIP3-H2-HT - 5210 72 7581 7582 # SOLV-2384-TIP3-OH2-OT SOLV-2384-TIP3-H1-HT - 5211 72 7581 7583 # SOLV-2384-TIP3-OH2-OT SOLV-2384-TIP3-H2-HT - 5212 72 7584 7585 # SOLV-2385-TIP3-OH2-OT SOLV-2385-TIP3-H1-HT - 5213 72 7584 7586 # SOLV-2385-TIP3-OH2-OT SOLV-2385-TIP3-H2-HT - 5214 72 7587 7588 # SOLV-2386-TIP3-OH2-OT SOLV-2386-TIP3-H1-HT - 5215 72 7587 7589 # SOLV-2386-TIP3-OH2-OT SOLV-2386-TIP3-H2-HT - 5216 72 7590 7591 # SOLV-2387-TIP3-OH2-OT SOLV-2387-TIP3-H1-HT - 5217 72 7590 7592 # SOLV-2387-TIP3-OH2-OT SOLV-2387-TIP3-H2-HT - 5218 72 7593 7594 # SOLV-2388-TIP3-OH2-OT SOLV-2388-TIP3-H1-HT - 5219 72 7593 7595 # SOLV-2388-TIP3-OH2-OT SOLV-2388-TIP3-H2-HT - 5220 72 7596 7597 # SOLV-2389-TIP3-OH2-OT SOLV-2389-TIP3-H1-HT - 5221 72 7596 7598 # SOLV-2389-TIP3-OH2-OT SOLV-2389-TIP3-H2-HT - 5222 72 7599 7600 # SOLV-2390-TIP3-OH2-OT SOLV-2390-TIP3-H1-HT - 5223 72 7599 7601 # SOLV-2390-TIP3-OH2-OT SOLV-2390-TIP3-H2-HT - 5224 72 7602 7603 # SOLV-2391-TIP3-OH2-OT SOLV-2391-TIP3-H1-HT - 5225 72 7602 7604 # SOLV-2391-TIP3-OH2-OT SOLV-2391-TIP3-H2-HT - 5226 72 7605 7606 # SOLV-2392-TIP3-OH2-OT SOLV-2392-TIP3-H1-HT - 5227 72 7605 7607 # SOLV-2392-TIP3-OH2-OT SOLV-2392-TIP3-H2-HT - 5228 72 7608 7609 # SOLV-2393-TIP3-OH2-OT SOLV-2393-TIP3-H1-HT - 5229 72 7608 7610 # SOLV-2393-TIP3-OH2-OT SOLV-2393-TIP3-H2-HT - 5230 72 7611 7612 # SOLV-2394-TIP3-OH2-OT SOLV-2394-TIP3-H1-HT - 5231 72 7611 7613 # SOLV-2394-TIP3-OH2-OT SOLV-2394-TIP3-H2-HT - 5232 72 7614 7615 # SOLV-2395-TIP3-OH2-OT SOLV-2395-TIP3-H1-HT - 5233 72 7614 7616 # SOLV-2395-TIP3-OH2-OT SOLV-2395-TIP3-H2-HT - 5234 72 7617 7618 # SOLV-2396-TIP3-OH2-OT SOLV-2396-TIP3-H1-HT - 5235 72 7617 7619 # SOLV-2396-TIP3-OH2-OT SOLV-2396-TIP3-H2-HT - 5236 72 7620 7621 # SOLV-2397-TIP3-OH2-OT SOLV-2397-TIP3-H1-HT - 5237 72 7620 7622 # SOLV-2397-TIP3-OH2-OT SOLV-2397-TIP3-H2-HT - 5238 72 7623 7624 # SOLV-2398-TIP3-OH2-OT SOLV-2398-TIP3-H1-HT - 5239 72 7623 7625 # SOLV-2398-TIP3-OH2-OT SOLV-2398-TIP3-H2-HT - 5240 72 7626 7627 # SOLV-2399-TIP3-OH2-OT SOLV-2399-TIP3-H1-HT - 5241 72 7626 7628 # SOLV-2399-TIP3-OH2-OT SOLV-2399-TIP3-H2-HT - 5242 72 7629 7630 # SOLV-2400-TIP3-OH2-OT SOLV-2400-TIP3-H1-HT - 5243 72 7629 7631 # SOLV-2400-TIP3-OH2-OT SOLV-2400-TIP3-H2-HT - 5244 72 7632 7633 # SOLV-2401-TIP3-OH2-OT SOLV-2401-TIP3-H1-HT - 5245 72 7632 7634 # SOLV-2401-TIP3-OH2-OT SOLV-2401-TIP3-H2-HT - 5246 72 7635 7636 # SOLV-2402-TIP3-OH2-OT SOLV-2402-TIP3-H1-HT - 5247 72 7635 7637 # SOLV-2402-TIP3-OH2-OT SOLV-2402-TIP3-H2-HT - 5248 72 7638 7639 # SOLV-2403-TIP3-OH2-OT SOLV-2403-TIP3-H1-HT - 5249 72 7638 7640 # SOLV-2403-TIP3-OH2-OT SOLV-2403-TIP3-H2-HT - 5250 72 7641 7642 # SOLV-2404-TIP3-OH2-OT SOLV-2404-TIP3-H1-HT - 5251 72 7641 7643 # SOLV-2404-TIP3-OH2-OT SOLV-2404-TIP3-H2-HT - 5252 72 7644 7645 # SOLV-2405-TIP3-OH2-OT SOLV-2405-TIP3-H1-HT - 5253 72 7644 7646 # SOLV-2405-TIP3-OH2-OT SOLV-2405-TIP3-H2-HT - 5254 72 7647 7648 # SOLV-2406-TIP3-OH2-OT SOLV-2406-TIP3-H1-HT - 5255 72 7647 7649 # SOLV-2406-TIP3-OH2-OT SOLV-2406-TIP3-H2-HT - 5256 72 7650 7651 # SOLV-2407-TIP3-OH2-OT SOLV-2407-TIP3-H1-HT - 5257 72 7650 7652 # SOLV-2407-TIP3-OH2-OT SOLV-2407-TIP3-H2-HT - 5258 72 7653 7654 # SOLV-2408-TIP3-OH2-OT SOLV-2408-TIP3-H1-HT - 5259 72 7653 7655 # SOLV-2408-TIP3-OH2-OT SOLV-2408-TIP3-H2-HT - 5260 72 7656 7657 # SOLV-2409-TIP3-OH2-OT SOLV-2409-TIP3-H1-HT - 5261 72 7656 7658 # SOLV-2409-TIP3-OH2-OT SOLV-2409-TIP3-H2-HT - 5262 72 7659 7660 # SOLV-2410-TIP3-OH2-OT SOLV-2410-TIP3-H1-HT - 5263 72 7659 7661 # SOLV-2410-TIP3-OH2-OT SOLV-2410-TIP3-H2-HT - 5264 72 7662 7663 # SOLV-2411-TIP3-OH2-OT SOLV-2411-TIP3-H1-HT - 5265 72 7662 7664 # SOLV-2411-TIP3-OH2-OT SOLV-2411-TIP3-H2-HT - 5266 72 7665 7666 # SOLV-2412-TIP3-OH2-OT SOLV-2412-TIP3-H1-HT - 5267 72 7665 7667 # SOLV-2412-TIP3-OH2-OT SOLV-2412-TIP3-H2-HT - 5268 72 7668 7669 # SOLV-2413-TIP3-OH2-OT SOLV-2413-TIP3-H1-HT - 5269 72 7668 7670 # SOLV-2413-TIP3-OH2-OT SOLV-2413-TIP3-H2-HT - 5270 72 7671 7672 # SOLV-2414-TIP3-OH2-OT SOLV-2414-TIP3-H1-HT - 5271 72 7671 7673 # SOLV-2414-TIP3-OH2-OT SOLV-2414-TIP3-H2-HT - 5272 72 7674 7675 # SOLV-2415-TIP3-OH2-OT SOLV-2415-TIP3-H1-HT - 5273 72 7674 7676 # SOLV-2415-TIP3-OH2-OT SOLV-2415-TIP3-H2-HT - 5274 72 7677 7678 # SOLV-2416-TIP3-OH2-OT SOLV-2416-TIP3-H1-HT - 5275 72 7677 7679 # SOLV-2416-TIP3-OH2-OT SOLV-2416-TIP3-H2-HT - 5276 72 7680 7681 # SOLV-2417-TIP3-OH2-OT SOLV-2417-TIP3-H1-HT - 5277 72 7680 7682 # SOLV-2417-TIP3-OH2-OT SOLV-2417-TIP3-H2-HT - 5278 72 7683 7684 # SOLV-2418-TIP3-OH2-OT SOLV-2418-TIP3-H1-HT - 5279 72 7683 7685 # SOLV-2418-TIP3-OH2-OT SOLV-2418-TIP3-H2-HT - 5280 72 7686 7687 # SOLV-2419-TIP3-OH2-OT SOLV-2419-TIP3-H1-HT - 5281 72 7686 7688 # SOLV-2419-TIP3-OH2-OT SOLV-2419-TIP3-H2-HT - 5282 72 7689 7690 # SOLV-2420-TIP3-OH2-OT SOLV-2420-TIP3-H1-HT - 5283 72 7689 7691 # SOLV-2420-TIP3-OH2-OT SOLV-2420-TIP3-H2-HT - 5284 72 7692 7693 # SOLV-2421-TIP3-OH2-OT SOLV-2421-TIP3-H1-HT - 5285 72 7692 7694 # SOLV-2421-TIP3-OH2-OT SOLV-2421-TIP3-H2-HT - 5286 72 7695 7696 # SOLV-2422-TIP3-OH2-OT SOLV-2422-TIP3-H1-HT - 5287 72 7695 7697 # SOLV-2422-TIP3-OH2-OT SOLV-2422-TIP3-H2-HT - 5288 72 7698 7699 # SOLV-2423-TIP3-OH2-OT SOLV-2423-TIP3-H1-HT - 5289 72 7698 7700 # SOLV-2423-TIP3-OH2-OT SOLV-2423-TIP3-H2-HT - 5290 72 7701 7702 # SOLV-2424-TIP3-OH2-OT SOLV-2424-TIP3-H1-HT - 5291 72 7701 7703 # SOLV-2424-TIP3-OH2-OT SOLV-2424-TIP3-H2-HT - 5292 72 7704 7705 # SOLV-2425-TIP3-OH2-OT SOLV-2425-TIP3-H1-HT - 5293 72 7704 7706 # SOLV-2425-TIP3-OH2-OT SOLV-2425-TIP3-H2-HT - 5294 72 7707 7708 # SOLV-2426-TIP3-OH2-OT SOLV-2426-TIP3-H1-HT - 5295 72 7707 7709 # SOLV-2426-TIP3-OH2-OT SOLV-2426-TIP3-H2-HT - 5296 72 7710 7711 # SOLV-2427-TIP3-OH2-OT SOLV-2427-TIP3-H1-HT - 5297 72 7710 7712 # SOLV-2427-TIP3-OH2-OT SOLV-2427-TIP3-H2-HT - 5298 72 7713 7714 # SOLV-2428-TIP3-OH2-OT SOLV-2428-TIP3-H1-HT - 5299 72 7713 7715 # SOLV-2428-TIP3-OH2-OT SOLV-2428-TIP3-H2-HT - 5300 72 7716 7717 # SOLV-2429-TIP3-OH2-OT SOLV-2429-TIP3-H1-HT - 5301 72 7716 7718 # SOLV-2429-TIP3-OH2-OT SOLV-2429-TIP3-H2-HT - 5302 72 7719 7720 # SOLV-2430-TIP3-OH2-OT SOLV-2430-TIP3-H1-HT - 5303 72 7719 7721 # SOLV-2430-TIP3-OH2-OT SOLV-2430-TIP3-H2-HT - 5304 72 7722 7723 # SOLV-2431-TIP3-OH2-OT SOLV-2431-TIP3-H1-HT - 5305 72 7722 7724 # SOLV-2431-TIP3-OH2-OT SOLV-2431-TIP3-H2-HT - 5306 72 7725 7726 # SOLV-2432-TIP3-OH2-OT SOLV-2432-TIP3-H1-HT - 5307 72 7725 7727 # SOLV-2432-TIP3-OH2-OT SOLV-2432-TIP3-H2-HT - 5308 72 7728 7729 # SOLV-2433-TIP3-OH2-OT SOLV-2433-TIP3-H1-HT - 5309 72 7728 7730 # SOLV-2433-TIP3-OH2-OT SOLV-2433-TIP3-H2-HT - 5310 72 7731 7732 # SOLV-2434-TIP3-OH2-OT SOLV-2434-TIP3-H1-HT - 5311 72 7731 7733 # SOLV-2434-TIP3-OH2-OT SOLV-2434-TIP3-H2-HT - 5312 72 7734 7735 # SOLV-2435-TIP3-OH2-OT SOLV-2435-TIP3-H1-HT - 5313 72 7734 7736 # SOLV-2435-TIP3-OH2-OT SOLV-2435-TIP3-H2-HT - 5314 72 7737 7738 # SOLV-2436-TIP3-OH2-OT SOLV-2436-TIP3-H1-HT - 5315 72 7737 7739 # SOLV-2436-TIP3-OH2-OT SOLV-2436-TIP3-H2-HT - 5316 72 7740 7741 # SOLV-2437-TIP3-OH2-OT SOLV-2437-TIP3-H1-HT - 5317 72 7740 7742 # SOLV-2437-TIP3-OH2-OT SOLV-2437-TIP3-H2-HT - 5318 72 7743 7744 # SOLV-2438-TIP3-OH2-OT SOLV-2438-TIP3-H1-HT - 5319 72 7743 7745 # SOLV-2438-TIP3-OH2-OT SOLV-2438-TIP3-H2-HT - 5320 72 7746 7747 # SOLV-2439-TIP3-OH2-OT SOLV-2439-TIP3-H1-HT - 5321 72 7746 7748 # SOLV-2439-TIP3-OH2-OT SOLV-2439-TIP3-H2-HT - 5322 72 7749 7750 # SOLV-2440-TIP3-OH2-OT SOLV-2440-TIP3-H1-HT - 5323 72 7749 7751 # SOLV-2440-TIP3-OH2-OT SOLV-2440-TIP3-H2-HT - 5324 72 7752 7753 # SOLV-2441-TIP3-OH2-OT SOLV-2441-TIP3-H1-HT - 5325 72 7752 7754 # SOLV-2441-TIP3-OH2-OT SOLV-2441-TIP3-H2-HT - 5326 72 7755 7756 # SOLV-2442-TIP3-OH2-OT SOLV-2442-TIP3-H1-HT - 5327 72 7755 7757 # SOLV-2442-TIP3-OH2-OT SOLV-2442-TIP3-H2-HT - 5328 72 7758 7759 # SOLV-2443-TIP3-OH2-OT SOLV-2443-TIP3-H1-HT - 5329 72 7758 7760 # SOLV-2443-TIP3-OH2-OT SOLV-2443-TIP3-H2-HT - 5330 72 7761 7762 # SOLV-2444-TIP3-OH2-OT SOLV-2444-TIP3-H1-HT - 5331 72 7761 7763 # SOLV-2444-TIP3-OH2-OT SOLV-2444-TIP3-H2-HT - 5332 72 7764 7765 # SOLV-2445-TIP3-OH2-OT SOLV-2445-TIP3-H1-HT - 5333 72 7764 7766 # SOLV-2445-TIP3-OH2-OT SOLV-2445-TIP3-H2-HT - 5334 72 7767 7768 # SOLV-2446-TIP3-OH2-OT SOLV-2446-TIP3-H1-HT - 5335 72 7767 7769 # SOLV-2446-TIP3-OH2-OT SOLV-2446-TIP3-H2-HT - 5336 72 7770 7771 # SOLV-2447-TIP3-OH2-OT SOLV-2447-TIP3-H1-HT - 5337 72 7770 7772 # SOLV-2447-TIP3-OH2-OT SOLV-2447-TIP3-H2-HT - 5338 72 7773 7774 # SOLV-2448-TIP3-OH2-OT SOLV-2448-TIP3-H1-HT - 5339 72 7773 7775 # SOLV-2448-TIP3-OH2-OT SOLV-2448-TIP3-H2-HT - 5340 72 7776 7777 # SOLV-2449-TIP3-OH2-OT SOLV-2449-TIP3-H1-HT - 5341 72 7776 7778 # SOLV-2449-TIP3-OH2-OT SOLV-2449-TIP3-H2-HT - 5342 72 7779 7780 # SOLV-2450-TIP3-OH2-OT SOLV-2450-TIP3-H1-HT - 5343 72 7779 7781 # SOLV-2450-TIP3-OH2-OT SOLV-2450-TIP3-H2-HT - 5344 72 7782 7783 # SOLV-2451-TIP3-OH2-OT SOLV-2451-TIP3-H1-HT - 5345 72 7782 7784 # SOLV-2451-TIP3-OH2-OT SOLV-2451-TIP3-H2-HT - 5346 72 7785 7786 # SOLV-2452-TIP3-OH2-OT SOLV-2452-TIP3-H1-HT - 5347 72 7785 7787 # SOLV-2452-TIP3-OH2-OT SOLV-2452-TIP3-H2-HT - 5348 72 7788 7789 # SOLV-2453-TIP3-OH2-OT SOLV-2453-TIP3-H1-HT - 5349 72 7788 7790 # SOLV-2453-TIP3-OH2-OT SOLV-2453-TIP3-H2-HT - 5350 72 7791 7792 # SOLV-2454-TIP3-OH2-OT SOLV-2454-TIP3-H1-HT - 5351 72 7791 7793 # SOLV-2454-TIP3-OH2-OT SOLV-2454-TIP3-H2-HT - 5352 72 7794 7795 # SOLV-2455-TIP3-OH2-OT SOLV-2455-TIP3-H1-HT - 5353 72 7794 7796 # SOLV-2455-TIP3-OH2-OT SOLV-2455-TIP3-H2-HT - 5354 72 7797 7798 # SOLV-2456-TIP3-OH2-OT SOLV-2456-TIP3-H1-HT - 5355 72 7797 7799 # SOLV-2456-TIP3-OH2-OT SOLV-2456-TIP3-H2-HT - 5356 72 7800 7801 # SOLV-2457-TIP3-OH2-OT SOLV-2457-TIP3-H1-HT - 5357 72 7800 7802 # SOLV-2457-TIP3-OH2-OT SOLV-2457-TIP3-H2-HT - 5358 72 7803 7804 # SOLV-2458-TIP3-OH2-OT SOLV-2458-TIP3-H1-HT - 5359 72 7803 7805 # SOLV-2458-TIP3-OH2-OT SOLV-2458-TIP3-H2-HT - 5360 72 7806 7807 # SOLV-2459-TIP3-OH2-OT SOLV-2459-TIP3-H1-HT - 5361 72 7806 7808 # SOLV-2459-TIP3-OH2-OT SOLV-2459-TIP3-H2-HT - 5362 72 7809 7810 # SOLV-2460-TIP3-OH2-OT SOLV-2460-TIP3-H1-HT - 5363 72 7809 7811 # SOLV-2460-TIP3-OH2-OT SOLV-2460-TIP3-H2-HT - 5364 72 7812 7813 # SOLV-2461-TIP3-OH2-OT SOLV-2461-TIP3-H1-HT - 5365 72 7812 7814 # SOLV-2461-TIP3-OH2-OT SOLV-2461-TIP3-H2-HT - 5366 72 7815 7816 # SOLV-2462-TIP3-OH2-OT SOLV-2462-TIP3-H1-HT - 5367 72 7815 7817 # SOLV-2462-TIP3-OH2-OT SOLV-2462-TIP3-H2-HT - 5368 72 7818 7819 # SOLV-2463-TIP3-OH2-OT SOLV-2463-TIP3-H1-HT - 5369 72 7818 7820 # SOLV-2463-TIP3-OH2-OT SOLV-2463-TIP3-H2-HT - 5370 72 7821 7822 # SOLV-2464-TIP3-OH2-OT SOLV-2464-TIP3-H1-HT - 5371 72 7821 7823 # SOLV-2464-TIP3-OH2-OT SOLV-2464-TIP3-H2-HT - 5372 72 7824 7825 # SOLV-2465-TIP3-OH2-OT SOLV-2465-TIP3-H1-HT - 5373 72 7824 7826 # SOLV-2465-TIP3-OH2-OT SOLV-2465-TIP3-H2-HT - 5374 72 7827 7828 # SOLV-2466-TIP3-OH2-OT SOLV-2466-TIP3-H1-HT - 5375 72 7827 7829 # SOLV-2466-TIP3-OH2-OT SOLV-2466-TIP3-H2-HT - 5376 72 7830 7831 # SOLV-2467-TIP3-OH2-OT SOLV-2467-TIP3-H1-HT - 5377 72 7830 7832 # SOLV-2467-TIP3-OH2-OT SOLV-2467-TIP3-H2-HT - 5378 72 7833 7834 # SOLV-2468-TIP3-OH2-OT SOLV-2468-TIP3-H1-HT - 5379 72 7833 7835 # SOLV-2468-TIP3-OH2-OT SOLV-2468-TIP3-H2-HT - 5380 72 7836 7837 # SOLV-2469-TIP3-OH2-OT SOLV-2469-TIP3-H1-HT - 5381 72 7836 7838 # SOLV-2469-TIP3-OH2-OT SOLV-2469-TIP3-H2-HT - 5382 72 7839 7840 # SOLV-2470-TIP3-OH2-OT SOLV-2470-TIP3-H1-HT - 5383 72 7839 7841 # SOLV-2470-TIP3-OH2-OT SOLV-2470-TIP3-H2-HT - 5384 72 7842 7843 # SOLV-2471-TIP3-OH2-OT SOLV-2471-TIP3-H1-HT - 5385 72 7842 7844 # SOLV-2471-TIP3-OH2-OT SOLV-2471-TIP3-H2-HT - 5386 72 7845 7846 # SOLV-2472-TIP3-OH2-OT SOLV-2472-TIP3-H1-HT - 5387 72 7845 7847 # SOLV-2472-TIP3-OH2-OT SOLV-2472-TIP3-H2-HT - 5388 72 7848 7849 # SOLV-2473-TIP3-OH2-OT SOLV-2473-TIP3-H1-HT - 5389 72 7848 7850 # SOLV-2473-TIP3-OH2-OT SOLV-2473-TIP3-H2-HT - 5390 72 7851 7852 # SOLV-2474-TIP3-OH2-OT SOLV-2474-TIP3-H1-HT - 5391 72 7851 7853 # SOLV-2474-TIP3-OH2-OT SOLV-2474-TIP3-H2-HT - 5392 72 7854 7855 # SOLV-2475-TIP3-OH2-OT SOLV-2475-TIP3-H1-HT - 5393 72 7854 7856 # SOLV-2475-TIP3-OH2-OT SOLV-2475-TIP3-H2-HT - 5394 72 7857 7858 # SOLV-2476-TIP3-OH2-OT SOLV-2476-TIP3-H1-HT - 5395 72 7857 7859 # SOLV-2476-TIP3-OH2-OT SOLV-2476-TIP3-H2-HT - 5396 72 7860 7861 # SOLV-2477-TIP3-OH2-OT SOLV-2477-TIP3-H1-HT - 5397 72 7860 7862 # SOLV-2477-TIP3-OH2-OT SOLV-2477-TIP3-H2-HT - 5398 72 7863 7864 # SOLV-2478-TIP3-OH2-OT SOLV-2478-TIP3-H1-HT - 5399 72 7863 7865 # SOLV-2478-TIP3-OH2-OT SOLV-2478-TIP3-H2-HT - 5400 72 7866 7867 # SOLV-2479-TIP3-OH2-OT SOLV-2479-TIP3-H1-HT - 5401 72 7866 7868 # SOLV-2479-TIP3-OH2-OT SOLV-2479-TIP3-H2-HT - 5402 72 7869 7870 # SOLV-2480-TIP3-OH2-OT SOLV-2480-TIP3-H1-HT - 5403 72 7869 7871 # SOLV-2480-TIP3-OH2-OT SOLV-2480-TIP3-H2-HT - 5404 72 7872 7873 # SOLV-2481-TIP3-OH2-OT SOLV-2481-TIP3-H1-HT - 5405 72 7872 7874 # SOLV-2481-TIP3-OH2-OT SOLV-2481-TIP3-H2-HT - 5406 72 7875 7876 # SOLV-2482-TIP3-OH2-OT SOLV-2482-TIP3-H1-HT - 5407 72 7875 7877 # SOLV-2482-TIP3-OH2-OT SOLV-2482-TIP3-H2-HT - 5408 72 7878 7879 # SOLV-2483-TIP3-OH2-OT SOLV-2483-TIP3-H1-HT - 5409 72 7878 7880 # SOLV-2483-TIP3-OH2-OT SOLV-2483-TIP3-H2-HT - 5410 72 7881 7882 # SOLV-2484-TIP3-OH2-OT SOLV-2484-TIP3-H1-HT - 5411 72 7881 7883 # SOLV-2484-TIP3-OH2-OT SOLV-2484-TIP3-H2-HT - 5412 72 7884 7885 # SOLV-2485-TIP3-OH2-OT SOLV-2485-TIP3-H1-HT - 5413 72 7884 7886 # SOLV-2485-TIP3-OH2-OT SOLV-2485-TIP3-H2-HT - 5414 72 7887 7888 # SOLV-2486-TIP3-OH2-OT SOLV-2486-TIP3-H1-HT - 5415 72 7887 7889 # SOLV-2486-TIP3-OH2-OT SOLV-2486-TIP3-H2-HT - 5416 72 7890 7891 # SOLV-2487-TIP3-OH2-OT SOLV-2487-TIP3-H1-HT - 5417 72 7890 7892 # SOLV-2487-TIP3-OH2-OT SOLV-2487-TIP3-H2-HT - 5418 72 7893 7894 # SOLV-2488-TIP3-OH2-OT SOLV-2488-TIP3-H1-HT - 5419 72 7893 7895 # SOLV-2488-TIP3-OH2-OT SOLV-2488-TIP3-H2-HT - 5420 72 7896 7897 # SOLV-2489-TIP3-OH2-OT SOLV-2489-TIP3-H1-HT - 5421 72 7896 7898 # SOLV-2489-TIP3-OH2-OT SOLV-2489-TIP3-H2-HT - 5422 72 7899 7900 # SOLV-2490-TIP3-OH2-OT SOLV-2490-TIP3-H1-HT - 5423 72 7899 7901 # SOLV-2490-TIP3-OH2-OT SOLV-2490-TIP3-H2-HT - 5424 72 7902 7903 # SOLV-2491-TIP3-OH2-OT SOLV-2491-TIP3-H1-HT - 5425 72 7902 7904 # SOLV-2491-TIP3-OH2-OT SOLV-2491-TIP3-H2-HT - 5426 72 7905 7906 # SOLV-2492-TIP3-OH2-OT SOLV-2492-TIP3-H1-HT - 5427 72 7905 7907 # SOLV-2492-TIP3-OH2-OT SOLV-2492-TIP3-H2-HT - 5428 72 7908 7909 # SOLV-2493-TIP3-OH2-OT SOLV-2493-TIP3-H1-HT - 5429 72 7908 7910 # SOLV-2493-TIP3-OH2-OT SOLV-2493-TIP3-H2-HT - 5430 72 7911 7912 # SOLV-2494-TIP3-OH2-OT SOLV-2494-TIP3-H1-HT - 5431 72 7911 7913 # SOLV-2494-TIP3-OH2-OT SOLV-2494-TIP3-H2-HT - 5432 72 7914 7915 # SOLV-2495-TIP3-OH2-OT SOLV-2495-TIP3-H1-HT - 5433 72 7914 7916 # SOLV-2495-TIP3-OH2-OT SOLV-2495-TIP3-H2-HT - 5434 72 7917 7918 # SOLV-2496-TIP3-OH2-OT SOLV-2496-TIP3-H1-HT - 5435 72 7917 7919 # SOLV-2496-TIP3-OH2-OT SOLV-2496-TIP3-H2-HT - 5436 72 7920 7921 # SOLV-2497-TIP3-OH2-OT SOLV-2497-TIP3-H1-HT - 5437 72 7920 7922 # SOLV-2497-TIP3-OH2-OT SOLV-2497-TIP3-H2-HT - 5438 72 7923 7924 # SOLV-2498-TIP3-OH2-OT SOLV-2498-TIP3-H1-HT - 5439 72 7923 7925 # SOLV-2498-TIP3-OH2-OT SOLV-2498-TIP3-H2-HT - 5440 72 7926 7927 # SOLV-2499-TIP3-OH2-OT SOLV-2499-TIP3-H1-HT - 5441 72 7926 7928 # SOLV-2499-TIP3-OH2-OT SOLV-2499-TIP3-H2-HT - 5442 72 7929 7930 # SOLV-2500-TIP3-OH2-OT SOLV-2500-TIP3-H1-HT - 5443 72 7929 7931 # SOLV-2500-TIP3-OH2-OT SOLV-2500-TIP3-H2-HT - 5444 72 7932 7933 # SOLV-2501-TIP3-OH2-OT SOLV-2501-TIP3-H1-HT - 5445 72 7932 7934 # SOLV-2501-TIP3-OH2-OT SOLV-2501-TIP3-H2-HT - 5446 72 7935 7936 # SOLV-2502-TIP3-OH2-OT SOLV-2502-TIP3-H1-HT - 5447 72 7935 7937 # SOLV-2502-TIP3-OH2-OT SOLV-2502-TIP3-H2-HT - 5448 72 7938 7939 # SOLV-2503-TIP3-OH2-OT SOLV-2503-TIP3-H1-HT - 5449 72 7938 7940 # SOLV-2503-TIP3-OH2-OT SOLV-2503-TIP3-H2-HT - 5450 72 7941 7942 # SOLV-2504-TIP3-OH2-OT SOLV-2504-TIP3-H1-HT - 5451 72 7941 7943 # SOLV-2504-TIP3-OH2-OT SOLV-2504-TIP3-H2-HT - 5452 72 7944 7945 # SOLV-2505-TIP3-OH2-OT SOLV-2505-TIP3-H1-HT - 5453 72 7944 7946 # SOLV-2505-TIP3-OH2-OT SOLV-2505-TIP3-H2-HT - 5454 72 7947 7948 # SOLV-2506-TIP3-OH2-OT SOLV-2506-TIP3-H1-HT - 5455 72 7947 7949 # SOLV-2506-TIP3-OH2-OT SOLV-2506-TIP3-H2-HT - 5456 72 7950 7951 # SOLV-2507-TIP3-OH2-OT SOLV-2507-TIP3-H1-HT - 5457 72 7950 7952 # SOLV-2507-TIP3-OH2-OT SOLV-2507-TIP3-H2-HT - 5458 72 7953 7954 # SOLV-2508-TIP3-OH2-OT SOLV-2508-TIP3-H1-HT - 5459 72 7953 7955 # SOLV-2508-TIP3-OH2-OT SOLV-2508-TIP3-H2-HT - 5460 72 7956 7957 # SOLV-2509-TIP3-OH2-OT SOLV-2509-TIP3-H1-HT - 5461 72 7956 7958 # SOLV-2509-TIP3-OH2-OT SOLV-2509-TIP3-H2-HT - 5462 72 7959 7960 # SOLV-2510-TIP3-OH2-OT SOLV-2510-TIP3-H1-HT - 5463 72 7959 7961 # SOLV-2510-TIP3-OH2-OT SOLV-2510-TIP3-H2-HT - 5464 72 7962 7963 # SOLV-2511-TIP3-OH2-OT SOLV-2511-TIP3-H1-HT - 5465 72 7962 7964 # SOLV-2511-TIP3-OH2-OT SOLV-2511-TIP3-H2-HT - 5466 72 7965 7966 # SOLV-2512-TIP3-OH2-OT SOLV-2512-TIP3-H1-HT - 5467 72 7965 7967 # SOLV-2512-TIP3-OH2-OT SOLV-2512-TIP3-H2-HT - 5468 72 7968 7969 # SOLV-2513-TIP3-OH2-OT SOLV-2513-TIP3-H1-HT - 5469 72 7968 7970 # SOLV-2513-TIP3-OH2-OT SOLV-2513-TIP3-H2-HT - 5470 72 7971 7972 # SOLV-2514-TIP3-OH2-OT SOLV-2514-TIP3-H1-HT - 5471 72 7971 7973 # SOLV-2514-TIP3-OH2-OT SOLV-2514-TIP3-H2-HT - 5472 72 7974 7975 # SOLV-2515-TIP3-OH2-OT SOLV-2515-TIP3-H1-HT - 5473 72 7974 7976 # SOLV-2515-TIP3-OH2-OT SOLV-2515-TIP3-H2-HT - 5474 72 7977 7978 # SOLV-2516-TIP3-OH2-OT SOLV-2516-TIP3-H1-HT - 5475 72 7977 7979 # SOLV-2516-TIP3-OH2-OT SOLV-2516-TIP3-H2-HT - 5476 72 7980 7981 # SOLV-2517-TIP3-OH2-OT SOLV-2517-TIP3-H1-HT - 5477 72 7980 7982 # SOLV-2517-TIP3-OH2-OT SOLV-2517-TIP3-H2-HT - 5478 72 7983 7984 # SOLV-2518-TIP3-OH2-OT SOLV-2518-TIP3-H1-HT - 5479 72 7983 7985 # SOLV-2518-TIP3-OH2-OT SOLV-2518-TIP3-H2-HT - 5480 72 7986 7987 # SOLV-2519-TIP3-OH2-OT SOLV-2519-TIP3-H1-HT - 5481 72 7986 7988 # SOLV-2519-TIP3-OH2-OT SOLV-2519-TIP3-H2-HT - 5482 72 7989 7990 # SOLV-2520-TIP3-OH2-OT SOLV-2520-TIP3-H1-HT - 5483 72 7989 7991 # SOLV-2520-TIP3-OH2-OT SOLV-2520-TIP3-H2-HT - 5484 72 7992 7993 # SOLV-2521-TIP3-OH2-OT SOLV-2521-TIP3-H1-HT - 5485 72 7992 7994 # SOLV-2521-TIP3-OH2-OT SOLV-2521-TIP3-H2-HT - 5486 72 7995 7996 # SOLV-2522-TIP3-OH2-OT SOLV-2522-TIP3-H1-HT - 5487 72 7995 7997 # SOLV-2522-TIP3-OH2-OT SOLV-2522-TIP3-H2-HT - 5488 72 7998 7999 # SOLV-2523-TIP3-OH2-OT SOLV-2523-TIP3-H1-HT - 5489 72 7998 8000 # SOLV-2523-TIP3-OH2-OT SOLV-2523-TIP3-H2-HT - 5490 72 8001 8002 # SOLV-2524-TIP3-OH2-OT SOLV-2524-TIP3-H1-HT - 5491 72 8001 8003 # SOLV-2524-TIP3-OH2-OT SOLV-2524-TIP3-H2-HT - 5492 72 8004 8005 # SOLV-2525-TIP3-OH2-OT SOLV-2525-TIP3-H1-HT - 5493 72 8004 8006 # SOLV-2525-TIP3-OH2-OT SOLV-2525-TIP3-H2-HT - 5494 72 8007 8008 # SOLV-2526-TIP3-OH2-OT SOLV-2526-TIP3-H1-HT - 5495 72 8007 8009 # SOLV-2526-TIP3-OH2-OT SOLV-2526-TIP3-H2-HT - 5496 72 8010 8011 # SOLV-2527-TIP3-OH2-OT SOLV-2527-TIP3-H1-HT - 5497 72 8010 8012 # SOLV-2527-TIP3-OH2-OT SOLV-2527-TIP3-H2-HT - 5498 72 8013 8014 # SOLV-2528-TIP3-OH2-OT SOLV-2528-TIP3-H1-HT - 5499 72 8013 8015 # SOLV-2528-TIP3-OH2-OT SOLV-2528-TIP3-H2-HT - 5500 72 8016 8017 # SOLV-2529-TIP3-OH2-OT SOLV-2529-TIP3-H1-HT - 5501 72 8016 8018 # SOLV-2529-TIP3-OH2-OT SOLV-2529-TIP3-H2-HT - 5502 72 8019 8020 # SOLV-2530-TIP3-OH2-OT SOLV-2530-TIP3-H1-HT - 5503 72 8019 8021 # SOLV-2530-TIP3-OH2-OT SOLV-2530-TIP3-H2-HT - 5504 72 8022 8023 # SOLV-2531-TIP3-OH2-OT SOLV-2531-TIP3-H1-HT - 5505 72 8022 8024 # SOLV-2531-TIP3-OH2-OT SOLV-2531-TIP3-H2-HT - 5506 72 8025 8026 # SOLV-2532-TIP3-OH2-OT SOLV-2532-TIP3-H1-HT - 5507 72 8025 8027 # SOLV-2532-TIP3-OH2-OT SOLV-2532-TIP3-H2-HT - 5508 72 8028 8029 # SOLV-2533-TIP3-OH2-OT SOLV-2533-TIP3-H1-HT - 5509 72 8028 8030 # SOLV-2533-TIP3-OH2-OT SOLV-2533-TIP3-H2-HT - 5510 72 8031 8032 # SOLV-2534-TIP3-OH2-OT SOLV-2534-TIP3-H1-HT - 5511 72 8031 8033 # SOLV-2534-TIP3-OH2-OT SOLV-2534-TIP3-H2-HT - 5512 72 8034 8035 # SOLV-2535-TIP3-OH2-OT SOLV-2535-TIP3-H1-HT - 5513 72 8034 8036 # SOLV-2535-TIP3-OH2-OT SOLV-2535-TIP3-H2-HT - 5514 72 8037 8038 # SOLV-2536-TIP3-OH2-OT SOLV-2536-TIP3-H1-HT - 5515 72 8037 8039 # SOLV-2536-TIP3-OH2-OT SOLV-2536-TIP3-H2-HT - 5516 72 8040 8041 # SOLV-2537-TIP3-OH2-OT SOLV-2537-TIP3-H1-HT - 5517 72 8040 8042 # SOLV-2537-TIP3-OH2-OT SOLV-2537-TIP3-H2-HT - 5518 72 8043 8044 # SOLV-2538-TIP3-OH2-OT SOLV-2538-TIP3-H1-HT - 5519 72 8043 8045 # SOLV-2538-TIP3-OH2-OT SOLV-2538-TIP3-H2-HT - 5520 72 8046 8047 # SOLV-2539-TIP3-OH2-OT SOLV-2539-TIP3-H1-HT - 5521 72 8046 8048 # SOLV-2539-TIP3-OH2-OT SOLV-2539-TIP3-H2-HT - 5522 72 8049 8050 # SOLV-2540-TIP3-OH2-OT SOLV-2540-TIP3-H1-HT - 5523 72 8049 8051 # SOLV-2540-TIP3-OH2-OT SOLV-2540-TIP3-H2-HT - 5524 72 8052 8053 # SOLV-2541-TIP3-OH2-OT SOLV-2541-TIP3-H1-HT - 5525 72 8052 8054 # SOLV-2541-TIP3-OH2-OT SOLV-2541-TIP3-H2-HT - 5526 72 8055 8056 # SOLV-2542-TIP3-OH2-OT SOLV-2542-TIP3-H1-HT - 5527 72 8055 8057 # SOLV-2542-TIP3-OH2-OT SOLV-2542-TIP3-H2-HT - 5528 72 8058 8059 # SOLV-2543-TIP3-OH2-OT SOLV-2543-TIP3-H1-HT - 5529 72 8058 8060 # SOLV-2543-TIP3-OH2-OT SOLV-2543-TIP3-H2-HT - 5530 72 8061 8062 # SOLV-2544-TIP3-OH2-OT SOLV-2544-TIP3-H1-HT - 5531 72 8061 8063 # SOLV-2544-TIP3-OH2-OT SOLV-2544-TIP3-H2-HT - 5532 72 8064 8065 # SOLV-2545-TIP3-OH2-OT SOLV-2545-TIP3-H1-HT - 5533 72 8064 8066 # SOLV-2545-TIP3-OH2-OT SOLV-2545-TIP3-H2-HT - 5534 72 8067 8068 # SOLV-2546-TIP3-OH2-OT SOLV-2546-TIP3-H1-HT - 5535 72 8067 8069 # SOLV-2546-TIP3-OH2-OT SOLV-2546-TIP3-H2-HT - 5536 72 8070 8071 # SOLV-2547-TIP3-OH2-OT SOLV-2547-TIP3-H1-HT - 5537 72 8070 8072 # SOLV-2547-TIP3-OH2-OT SOLV-2547-TIP3-H2-HT - 5538 72 8073 8074 # SOLV-2548-TIP3-OH2-OT SOLV-2548-TIP3-H1-HT - 5539 72 8073 8075 # SOLV-2548-TIP3-OH2-OT SOLV-2548-TIP3-H2-HT - 5540 72 8076 8077 # SOLV-2549-TIP3-OH2-OT SOLV-2549-TIP3-H1-HT - 5541 72 8076 8078 # SOLV-2549-TIP3-OH2-OT SOLV-2549-TIP3-H2-HT - 5542 72 8079 8080 # SOLV-2550-TIP3-OH2-OT SOLV-2550-TIP3-H1-HT - 5543 72 8079 8081 # SOLV-2550-TIP3-OH2-OT SOLV-2550-TIP3-H2-HT - 5544 72 8082 8083 # SOLV-2551-TIP3-OH2-OT SOLV-2551-TIP3-H1-HT - 5545 72 8082 8084 # SOLV-2551-TIP3-OH2-OT SOLV-2551-TIP3-H2-HT - 5546 72 8085 8086 # SOLV-2552-TIP3-OH2-OT SOLV-2552-TIP3-H1-HT - 5547 72 8085 8087 # SOLV-2552-TIP3-OH2-OT SOLV-2552-TIP3-H2-HT - 5548 72 8088 8089 # SOLV-2553-TIP3-OH2-OT SOLV-2553-TIP3-H1-HT - 5549 72 8088 8090 # SOLV-2553-TIP3-OH2-OT SOLV-2553-TIP3-H2-HT - 5550 72 8091 8092 # SOLV-2554-TIP3-OH2-OT SOLV-2554-TIP3-H1-HT - 5551 72 8091 8093 # SOLV-2554-TIP3-OH2-OT SOLV-2554-TIP3-H2-HT - 5552 72 8094 8095 # SOLV-2555-TIP3-OH2-OT SOLV-2555-TIP3-H1-HT - 5553 72 8094 8096 # SOLV-2555-TIP3-OH2-OT SOLV-2555-TIP3-H2-HT - 5554 72 8097 8098 # SOLV-2556-TIP3-OH2-OT SOLV-2556-TIP3-H1-HT - 5555 72 8097 8099 # SOLV-2556-TIP3-OH2-OT SOLV-2556-TIP3-H2-HT - 5556 72 8100 8101 # SOLV-2557-TIP3-OH2-OT SOLV-2557-TIP3-H1-HT - 5557 72 8100 8102 # SOLV-2557-TIP3-OH2-OT SOLV-2557-TIP3-H2-HT - 5558 72 8103 8104 # SOLV-2558-TIP3-OH2-OT SOLV-2558-TIP3-H1-HT - 5559 72 8103 8105 # SOLV-2558-TIP3-OH2-OT SOLV-2558-TIP3-H2-HT - 5560 72 8106 8107 # SOLV-2559-TIP3-OH2-OT SOLV-2559-TIP3-H1-HT - 5561 72 8106 8108 # SOLV-2559-TIP3-OH2-OT SOLV-2559-TIP3-H2-HT - 5562 72 8109 8110 # SOLV-2560-TIP3-OH2-OT SOLV-2560-TIP3-H1-HT - 5563 72 8109 8111 # SOLV-2560-TIP3-OH2-OT SOLV-2560-TIP3-H2-HT - 5564 72 8112 8113 # SOLV-2561-TIP3-OH2-OT SOLV-2561-TIP3-H1-HT - 5565 72 8112 8114 # SOLV-2561-TIP3-OH2-OT SOLV-2561-TIP3-H2-HT - 5566 72 8115 8116 # SOLV-2562-TIP3-OH2-OT SOLV-2562-TIP3-H1-HT - 5567 72 8115 8117 # SOLV-2562-TIP3-OH2-OT SOLV-2562-TIP3-H2-HT - 5568 72 8118 8119 # SOLV-2563-TIP3-OH2-OT SOLV-2563-TIP3-H1-HT - 5569 72 8118 8120 # SOLV-2563-TIP3-OH2-OT SOLV-2563-TIP3-H2-HT - 5570 72 8121 8122 # SOLV-2564-TIP3-OH2-OT SOLV-2564-TIP3-H1-HT - 5571 72 8121 8123 # SOLV-2564-TIP3-OH2-OT SOLV-2564-TIP3-H2-HT - 5572 72 8124 8125 # SOLV-2565-TIP3-OH2-OT SOLV-2565-TIP3-H1-HT - 5573 72 8124 8126 # SOLV-2565-TIP3-OH2-OT SOLV-2565-TIP3-H2-HT - 5574 72 8127 8128 # SOLV-2566-TIP3-OH2-OT SOLV-2566-TIP3-H1-HT - 5575 72 8127 8129 # SOLV-2566-TIP3-OH2-OT SOLV-2566-TIP3-H2-HT - 5576 72 8130 8131 # SOLV-2567-TIP3-OH2-OT SOLV-2567-TIP3-H1-HT - 5577 72 8130 8132 # SOLV-2567-TIP3-OH2-OT SOLV-2567-TIP3-H2-HT - 5578 72 8133 8134 # SOLV-2568-TIP3-OH2-OT SOLV-2568-TIP3-H1-HT - 5579 72 8133 8135 # SOLV-2568-TIP3-OH2-OT SOLV-2568-TIP3-H2-HT - 5580 72 8136 8137 # SOLV-2569-TIP3-OH2-OT SOLV-2569-TIP3-H1-HT - 5581 72 8136 8138 # SOLV-2569-TIP3-OH2-OT SOLV-2569-TIP3-H2-HT - 5582 72 8139 8140 # SOLV-2570-TIP3-OH2-OT SOLV-2570-TIP3-H1-HT - 5583 72 8139 8141 # SOLV-2570-TIP3-OH2-OT SOLV-2570-TIP3-H2-HT - 5584 72 8142 8143 # SOLV-2571-TIP3-OH2-OT SOLV-2571-TIP3-H1-HT - 5585 72 8142 8144 # SOLV-2571-TIP3-OH2-OT SOLV-2571-TIP3-H2-HT - 5586 72 8145 8146 # SOLV-2572-TIP3-OH2-OT SOLV-2572-TIP3-H1-HT - 5587 72 8145 8147 # SOLV-2572-TIP3-OH2-OT SOLV-2572-TIP3-H2-HT - 5588 72 8148 8149 # SOLV-2573-TIP3-OH2-OT SOLV-2573-TIP3-H1-HT - 5589 72 8148 8150 # SOLV-2573-TIP3-OH2-OT SOLV-2573-TIP3-H2-HT - 5590 72 8151 8152 # SOLV-2574-TIP3-OH2-OT SOLV-2574-TIP3-H1-HT - 5591 72 8151 8153 # SOLV-2574-TIP3-OH2-OT SOLV-2574-TIP3-H2-HT - 5592 72 8154 8155 # SOLV-2575-TIP3-OH2-OT SOLV-2575-TIP3-H1-HT - 5593 72 8154 8156 # SOLV-2575-TIP3-OH2-OT SOLV-2575-TIP3-H2-HT - 5594 72 8157 8158 # SOLV-2576-TIP3-OH2-OT SOLV-2576-TIP3-H1-HT - 5595 72 8157 8159 # SOLV-2576-TIP3-OH2-OT SOLV-2576-TIP3-H2-HT - 5596 72 8160 8161 # SOLV-2577-TIP3-OH2-OT SOLV-2577-TIP3-H1-HT - 5597 72 8160 8162 # SOLV-2577-TIP3-OH2-OT SOLV-2577-TIP3-H2-HT - 5598 72 8163 8164 # SOLV-2578-TIP3-OH2-OT SOLV-2578-TIP3-H1-HT - 5599 72 8163 8165 # SOLV-2578-TIP3-OH2-OT SOLV-2578-TIP3-H2-HT - 5600 72 8166 8167 # SOLV-2579-TIP3-OH2-OT SOLV-2579-TIP3-H1-HT - 5601 72 8166 8168 # SOLV-2579-TIP3-OH2-OT SOLV-2579-TIP3-H2-HT - 5602 72 8169 8170 # SOLV-2580-TIP3-OH2-OT SOLV-2580-TIP3-H1-HT - 5603 72 8169 8171 # SOLV-2580-TIP3-OH2-OT SOLV-2580-TIP3-H2-HT - 5604 72 8172 8173 # SOLV-2581-TIP3-OH2-OT SOLV-2581-TIP3-H1-HT - 5605 72 8172 8174 # SOLV-2581-TIP3-OH2-OT SOLV-2581-TIP3-H2-HT - 5606 72 8175 8176 # SOLV-2582-TIP3-OH2-OT SOLV-2582-TIP3-H1-HT - 5607 72 8175 8177 # SOLV-2582-TIP3-OH2-OT SOLV-2582-TIP3-H2-HT - 5608 72 8178 8179 # SOLV-2583-TIP3-OH2-OT SOLV-2583-TIP3-H1-HT - 5609 72 8178 8180 # SOLV-2583-TIP3-OH2-OT SOLV-2583-TIP3-H2-HT - 5610 72 8181 8182 # SOLV-2584-TIP3-OH2-OT SOLV-2584-TIP3-H1-HT - 5611 72 8181 8183 # SOLV-2584-TIP3-OH2-OT SOLV-2584-TIP3-H2-HT - 5612 72 8184 8185 # SOLV-2585-TIP3-OH2-OT SOLV-2585-TIP3-H1-HT - 5613 72 8184 8186 # SOLV-2585-TIP3-OH2-OT SOLV-2585-TIP3-H2-HT - 5614 72 8187 8188 # SOLV-2586-TIP3-OH2-OT SOLV-2586-TIP3-H1-HT - 5615 72 8187 8189 # SOLV-2586-TIP3-OH2-OT SOLV-2586-TIP3-H2-HT - 5616 72 8190 8191 # SOLV-2587-TIP3-OH2-OT SOLV-2587-TIP3-H1-HT - 5617 72 8190 8192 # SOLV-2587-TIP3-OH2-OT SOLV-2587-TIP3-H2-HT - 5618 72 8193 8194 # SOLV-2588-TIP3-OH2-OT SOLV-2588-TIP3-H1-HT - 5619 72 8193 8195 # SOLV-2588-TIP3-OH2-OT SOLV-2588-TIP3-H2-HT - 5620 72 8196 8197 # SOLV-2589-TIP3-OH2-OT SOLV-2589-TIP3-H1-HT - 5621 72 8196 8198 # SOLV-2589-TIP3-OH2-OT SOLV-2589-TIP3-H2-HT - 5622 72 8199 8200 # SOLV-2590-TIP3-OH2-OT SOLV-2590-TIP3-H1-HT - 5623 72 8199 8201 # SOLV-2590-TIP3-OH2-OT SOLV-2590-TIP3-H2-HT - 5624 72 8202 8203 # SOLV-2591-TIP3-OH2-OT SOLV-2591-TIP3-H1-HT - 5625 72 8202 8204 # SOLV-2591-TIP3-OH2-OT SOLV-2591-TIP3-H2-HT - 5626 72 8205 8206 # SOLV-2592-TIP3-OH2-OT SOLV-2592-TIP3-H1-HT - 5627 72 8205 8207 # SOLV-2592-TIP3-OH2-OT SOLV-2592-TIP3-H2-HT - 5628 72 8208 8209 # SOLV-2593-TIP3-OH2-OT SOLV-2593-TIP3-H1-HT - 5629 72 8208 8210 # SOLV-2593-TIP3-OH2-OT SOLV-2593-TIP3-H2-HT - 5630 72 8211 8212 # SOLV-2594-TIP3-OH2-OT SOLV-2594-TIP3-H1-HT - 5631 72 8211 8213 # SOLV-2594-TIP3-OH2-OT SOLV-2594-TIP3-H2-HT - 5632 72 8214 8215 # SOLV-2595-TIP3-OH2-OT SOLV-2595-TIP3-H1-HT - 5633 72 8214 8216 # SOLV-2595-TIP3-OH2-OT SOLV-2595-TIP3-H2-HT - 5634 72 8217 8218 # SOLV-2596-TIP3-OH2-OT SOLV-2596-TIP3-H1-HT - 5635 72 8217 8219 # SOLV-2596-TIP3-OH2-OT SOLV-2596-TIP3-H2-HT - 5636 72 8220 8221 # SOLV-2597-TIP3-OH2-OT SOLV-2597-TIP3-H1-HT - 5637 72 8220 8222 # SOLV-2597-TIP3-OH2-OT SOLV-2597-TIP3-H2-HT - 5638 72 8223 8224 # SOLV-2598-TIP3-OH2-OT SOLV-2598-TIP3-H1-HT - 5639 72 8223 8225 # SOLV-2598-TIP3-OH2-OT SOLV-2598-TIP3-H2-HT - 5640 72 8226 8227 # SOLV-2599-TIP3-OH2-OT SOLV-2599-TIP3-H1-HT - 5641 72 8226 8228 # SOLV-2599-TIP3-OH2-OT SOLV-2599-TIP3-H2-HT - 5642 72 8229 8230 # SOLV-2600-TIP3-OH2-OT SOLV-2600-TIP3-H1-HT - 5643 72 8229 8231 # SOLV-2600-TIP3-OH2-OT SOLV-2600-TIP3-H2-HT - 5644 72 8232 8233 # SOLV-2601-TIP3-OH2-OT SOLV-2601-TIP3-H1-HT - 5645 72 8232 8234 # SOLV-2601-TIP3-OH2-OT SOLV-2601-TIP3-H2-HT - 5646 72 8235 8236 # SOLV-2602-TIP3-OH2-OT SOLV-2602-TIP3-H1-HT - 5647 72 8235 8237 # SOLV-2602-TIP3-OH2-OT SOLV-2602-TIP3-H2-HT - 5648 72 8238 8239 # SOLV-2603-TIP3-OH2-OT SOLV-2603-TIP3-H1-HT - 5649 72 8238 8240 # SOLV-2603-TIP3-OH2-OT SOLV-2603-TIP3-H2-HT - 5650 72 8241 8242 # SOLV-2604-TIP3-OH2-OT SOLV-2604-TIP3-H1-HT - 5651 72 8241 8243 # SOLV-2604-TIP3-OH2-OT SOLV-2604-TIP3-H2-HT - 5652 72 8244 8245 # SOLV-2605-TIP3-OH2-OT SOLV-2605-TIP3-H1-HT - 5653 72 8244 8246 # SOLV-2605-TIP3-OH2-OT SOLV-2605-TIP3-H2-HT - 5654 72 8247 8248 # SOLV-2606-TIP3-OH2-OT SOLV-2606-TIP3-H1-HT - 5655 72 8247 8249 # SOLV-2606-TIP3-OH2-OT SOLV-2606-TIP3-H2-HT - 5656 72 8250 8251 # SOLV-2607-TIP3-OH2-OT SOLV-2607-TIP3-H1-HT - 5657 72 8250 8252 # SOLV-2607-TIP3-OH2-OT SOLV-2607-TIP3-H2-HT - 5658 72 8253 8254 # SOLV-2608-TIP3-OH2-OT SOLV-2608-TIP3-H1-HT - 5659 72 8253 8255 # SOLV-2608-TIP3-OH2-OT SOLV-2608-TIP3-H2-HT - 5660 72 8256 8257 # SOLV-2609-TIP3-OH2-OT SOLV-2609-TIP3-H1-HT - 5661 72 8256 8258 # SOLV-2609-TIP3-OH2-OT SOLV-2609-TIP3-H2-HT - 5662 72 8259 8260 # SOLV-2610-TIP3-OH2-OT SOLV-2610-TIP3-H1-HT - 5663 72 8259 8261 # SOLV-2610-TIP3-OH2-OT SOLV-2610-TIP3-H2-HT - 5664 72 8262 8263 # SOLV-2611-TIP3-OH2-OT SOLV-2611-TIP3-H1-HT - 5665 72 8262 8264 # SOLV-2611-TIP3-OH2-OT SOLV-2611-TIP3-H2-HT - 5666 72 8265 8266 # SOLV-2612-TIP3-OH2-OT SOLV-2612-TIP3-H1-HT - 5667 72 8265 8267 # SOLV-2612-TIP3-OH2-OT SOLV-2612-TIP3-H2-HT - 5668 72 8268 8269 # SOLV-2613-TIP3-OH2-OT SOLV-2613-TIP3-H1-HT - 5669 72 8268 8270 # SOLV-2613-TIP3-OH2-OT SOLV-2613-TIP3-H2-HT - 5670 72 8271 8272 # SOLV-2614-TIP3-OH2-OT SOLV-2614-TIP3-H1-HT - 5671 72 8271 8273 # SOLV-2614-TIP3-OH2-OT SOLV-2614-TIP3-H2-HT - 5672 72 8274 8275 # SOLV-2615-TIP3-OH2-OT SOLV-2615-TIP3-H1-HT - 5673 72 8274 8276 # SOLV-2615-TIP3-OH2-OT SOLV-2615-TIP3-H2-HT - 5674 72 8277 8278 # SOLV-2616-TIP3-OH2-OT SOLV-2616-TIP3-H1-HT - 5675 72 8277 8279 # SOLV-2616-TIP3-OH2-OT SOLV-2616-TIP3-H2-HT - 5676 72 8280 8281 # SOLV-2617-TIP3-OH2-OT SOLV-2617-TIP3-H1-HT - 5677 72 8280 8282 # SOLV-2617-TIP3-OH2-OT SOLV-2617-TIP3-H2-HT - 5678 72 8283 8284 # SOLV-2618-TIP3-OH2-OT SOLV-2618-TIP3-H1-HT - 5679 72 8283 8285 # SOLV-2618-TIP3-OH2-OT SOLV-2618-TIP3-H2-HT - 5680 72 8286 8287 # SOLV-2619-TIP3-OH2-OT SOLV-2619-TIP3-H1-HT - 5681 72 8286 8288 # SOLV-2619-TIP3-OH2-OT SOLV-2619-TIP3-H2-HT - 5682 72 8289 8290 # SOLV-2620-TIP3-OH2-OT SOLV-2620-TIP3-H1-HT - 5683 72 8289 8291 # SOLV-2620-TIP3-OH2-OT SOLV-2620-TIP3-H2-HT - 5684 72 8292 8293 # SOLV-2621-TIP3-OH2-OT SOLV-2621-TIP3-H1-HT - 5685 72 8292 8294 # SOLV-2621-TIP3-OH2-OT SOLV-2621-TIP3-H2-HT - 5686 72 8295 8296 # SOLV-2622-TIP3-OH2-OT SOLV-2622-TIP3-H1-HT - 5687 72 8295 8297 # SOLV-2622-TIP3-OH2-OT SOLV-2622-TIP3-H2-HT - 5688 72 8298 8299 # SOLV-2623-TIP3-OH2-OT SOLV-2623-TIP3-H1-HT - 5689 72 8298 8300 # SOLV-2623-TIP3-OH2-OT SOLV-2623-TIP3-H2-HT - 5690 72 8301 8302 # SOLV-2624-TIP3-OH2-OT SOLV-2624-TIP3-H1-HT - 5691 72 8301 8303 # SOLV-2624-TIP3-OH2-OT SOLV-2624-TIP3-H2-HT - 5692 72 8304 8305 # SOLV-2625-TIP3-OH2-OT SOLV-2625-TIP3-H1-HT - 5693 72 8304 8306 # SOLV-2625-TIP3-OH2-OT SOLV-2625-TIP3-H2-HT - 5694 72 8307 8308 # SOLV-2626-TIP3-OH2-OT SOLV-2626-TIP3-H1-HT - 5695 72 8307 8309 # SOLV-2626-TIP3-OH2-OT SOLV-2626-TIP3-H2-HT - 5696 72 8310 8311 # SOLV-2627-TIP3-OH2-OT SOLV-2627-TIP3-H1-HT - 5697 72 8310 8312 # SOLV-2627-TIP3-OH2-OT SOLV-2627-TIP3-H2-HT - 5698 72 8313 8314 # SOLV-2628-TIP3-OH2-OT SOLV-2628-TIP3-H1-HT - 5699 72 8313 8315 # SOLV-2628-TIP3-OH2-OT SOLV-2628-TIP3-H2-HT - 5700 72 8316 8317 # SOLV-2629-TIP3-OH2-OT SOLV-2629-TIP3-H1-HT - 5701 72 8316 8318 # SOLV-2629-TIP3-OH2-OT SOLV-2629-TIP3-H2-HT - 5702 72 8319 8320 # SOLV-2630-TIP3-OH2-OT SOLV-2630-TIP3-H1-HT - 5703 72 8319 8321 # SOLV-2630-TIP3-OH2-OT SOLV-2630-TIP3-H2-HT - 5704 72 8322 8323 # SOLV-2631-TIP3-OH2-OT SOLV-2631-TIP3-H1-HT - 5705 72 8322 8324 # SOLV-2631-TIP3-OH2-OT SOLV-2631-TIP3-H2-HT - 5706 72 8325 8326 # SOLV-2632-TIP3-OH2-OT SOLV-2632-TIP3-H1-HT - 5707 72 8325 8327 # SOLV-2632-TIP3-OH2-OT SOLV-2632-TIP3-H2-HT - 5708 72 8328 8329 # SOLV-2633-TIP3-OH2-OT SOLV-2633-TIP3-H1-HT - 5709 72 8328 8330 # SOLV-2633-TIP3-OH2-OT SOLV-2633-TIP3-H2-HT - 5710 72 8331 8332 # SOLV-2634-TIP3-OH2-OT SOLV-2634-TIP3-H1-HT - 5711 72 8331 8333 # SOLV-2634-TIP3-OH2-OT SOLV-2634-TIP3-H2-HT - 5712 72 8334 8335 # SOLV-2635-TIP3-OH2-OT SOLV-2635-TIP3-H1-HT - 5713 72 8334 8336 # SOLV-2635-TIP3-OH2-OT SOLV-2635-TIP3-H2-HT - 5714 72 8337 8338 # SOLV-2636-TIP3-OH2-OT SOLV-2636-TIP3-H1-HT - 5715 72 8337 8339 # SOLV-2636-TIP3-OH2-OT SOLV-2636-TIP3-H2-HT - 5716 72 8340 8341 # SOLV-2637-TIP3-OH2-OT SOLV-2637-TIP3-H1-HT - 5717 72 8340 8342 # SOLV-2637-TIP3-OH2-OT SOLV-2637-TIP3-H2-HT - 5718 72 8343 8344 # SOLV-2638-TIP3-OH2-OT SOLV-2638-TIP3-H1-HT - 5719 72 8343 8345 # SOLV-2638-TIP3-OH2-OT SOLV-2638-TIP3-H2-HT - 5720 72 8346 8347 # SOLV-2639-TIP3-OH2-OT SOLV-2639-TIP3-H1-HT - 5721 72 8346 8348 # SOLV-2639-TIP3-OH2-OT SOLV-2639-TIP3-H2-HT - 5722 72 8349 8350 # SOLV-2640-TIP3-OH2-OT SOLV-2640-TIP3-H1-HT - 5723 72 8349 8351 # SOLV-2640-TIP3-OH2-OT SOLV-2640-TIP3-H2-HT - 5724 72 8352 8353 # SOLV-2641-TIP3-OH2-OT SOLV-2641-TIP3-H1-HT - 5725 72 8352 8354 # SOLV-2641-TIP3-OH2-OT SOLV-2641-TIP3-H2-HT - 5726 72 8355 8356 # SOLV-2642-TIP3-OH2-OT SOLV-2642-TIP3-H1-HT - 5727 72 8355 8357 # SOLV-2642-TIP3-OH2-OT SOLV-2642-TIP3-H2-HT - 5728 72 8358 8359 # SOLV-2643-TIP3-OH2-OT SOLV-2643-TIP3-H1-HT - 5729 72 8358 8360 # SOLV-2643-TIP3-OH2-OT SOLV-2643-TIP3-H2-HT - 5730 72 8361 8362 # SOLV-2644-TIP3-OH2-OT SOLV-2644-TIP3-H1-HT - 5731 72 8361 8363 # SOLV-2644-TIP3-OH2-OT SOLV-2644-TIP3-H2-HT - 5732 72 8364 8365 # SOLV-2645-TIP3-OH2-OT SOLV-2645-TIP3-H1-HT - 5733 72 8364 8366 # SOLV-2645-TIP3-OH2-OT SOLV-2645-TIP3-H2-HT - 5734 72 8367 8368 # SOLV-2646-TIP3-OH2-OT SOLV-2646-TIP3-H1-HT - 5735 72 8367 8369 # SOLV-2646-TIP3-OH2-OT SOLV-2646-TIP3-H2-HT - 5736 72 8370 8371 # SOLV-2647-TIP3-OH2-OT SOLV-2647-TIP3-H1-HT - 5737 72 8370 8372 # SOLV-2647-TIP3-OH2-OT SOLV-2647-TIP3-H2-HT - 5738 72 8373 8374 # SOLV-2648-TIP3-OH2-OT SOLV-2648-TIP3-H1-HT - 5739 72 8373 8375 # SOLV-2648-TIP3-OH2-OT SOLV-2648-TIP3-H2-HT - 5740 72 8376 8377 # SOLV-2649-TIP3-OH2-OT SOLV-2649-TIP3-H1-HT - 5741 72 8376 8378 # SOLV-2649-TIP3-OH2-OT SOLV-2649-TIP3-H2-HT - 5742 72 8379 8380 # SOLV-2650-TIP3-OH2-OT SOLV-2650-TIP3-H1-HT - 5743 72 8379 8381 # SOLV-2650-TIP3-OH2-OT SOLV-2650-TIP3-H2-HT - 5744 72 8382 8383 # SOLV-2651-TIP3-OH2-OT SOLV-2651-TIP3-H1-HT - 5745 72 8382 8384 # SOLV-2651-TIP3-OH2-OT SOLV-2651-TIP3-H2-HT - 5746 72 8385 8386 # SOLV-2652-TIP3-OH2-OT SOLV-2652-TIP3-H1-HT - 5747 72 8385 8387 # SOLV-2652-TIP3-OH2-OT SOLV-2652-TIP3-H2-HT - 5748 72 8388 8389 # SOLV-2653-TIP3-OH2-OT SOLV-2653-TIP3-H1-HT - 5749 72 8388 8390 # SOLV-2653-TIP3-OH2-OT SOLV-2653-TIP3-H2-HT - 5750 72 8391 8392 # SOLV-2654-TIP3-OH2-OT SOLV-2654-TIP3-H1-HT - 5751 72 8391 8393 # SOLV-2654-TIP3-OH2-OT SOLV-2654-TIP3-H2-HT - 5752 72 8394 8395 # SOLV-2655-TIP3-OH2-OT SOLV-2655-TIP3-H1-HT - 5753 72 8394 8396 # SOLV-2655-TIP3-OH2-OT SOLV-2655-TIP3-H2-HT - 5754 72 8397 8398 # SOLV-2656-TIP3-OH2-OT SOLV-2656-TIP3-H1-HT - 5755 72 8397 8399 # SOLV-2656-TIP3-OH2-OT SOLV-2656-TIP3-H2-HT - 5756 72 8400 8401 # SOLV-2657-TIP3-OH2-OT SOLV-2657-TIP3-H1-HT - 5757 72 8400 8402 # SOLV-2657-TIP3-OH2-OT SOLV-2657-TIP3-H2-HT - 5758 72 8403 8404 # SOLV-2658-TIP3-OH2-OT SOLV-2658-TIP3-H1-HT - 5759 72 8403 8405 # SOLV-2658-TIP3-OH2-OT SOLV-2658-TIP3-H2-HT - 5760 72 8406 8407 # SOLV-2659-TIP3-OH2-OT SOLV-2659-TIP3-H1-HT - 5761 72 8406 8408 # SOLV-2659-TIP3-OH2-OT SOLV-2659-TIP3-H2-HT - 5762 72 8409 8410 # SOLV-2660-TIP3-OH2-OT SOLV-2660-TIP3-H1-HT - 5763 72 8409 8411 # SOLV-2660-TIP3-OH2-OT SOLV-2660-TIP3-H2-HT - 5764 72 8412 8413 # SOLV-2661-TIP3-OH2-OT SOLV-2661-TIP3-H1-HT - 5765 72 8412 8414 # SOLV-2661-TIP3-OH2-OT SOLV-2661-TIP3-H2-HT - 5766 72 8415 8416 # SOLV-2662-TIP3-OH2-OT SOLV-2662-TIP3-H1-HT - 5767 72 8415 8417 # SOLV-2662-TIP3-OH2-OT SOLV-2662-TIP3-H2-HT - 5768 72 8418 8419 # SOLV-2663-TIP3-OH2-OT SOLV-2663-TIP3-H1-HT - 5769 72 8418 8420 # SOLV-2663-TIP3-OH2-OT SOLV-2663-TIP3-H2-HT - 5770 72 8421 8422 # SOLV-2664-TIP3-OH2-OT SOLV-2664-TIP3-H1-HT - 5771 72 8421 8423 # SOLV-2664-TIP3-OH2-OT SOLV-2664-TIP3-H2-HT - 5772 72 8424 8425 # SOLV-2665-TIP3-OH2-OT SOLV-2665-TIP3-H1-HT - 5773 72 8424 8426 # SOLV-2665-TIP3-OH2-OT SOLV-2665-TIP3-H2-HT - 5774 72 8427 8428 # SOLV-2666-TIP3-OH2-OT SOLV-2666-TIP3-H1-HT - 5775 72 8427 8429 # SOLV-2666-TIP3-OH2-OT SOLV-2666-TIP3-H2-HT - 5776 72 8430 8431 # SOLV-2667-TIP3-OH2-OT SOLV-2667-TIP3-H1-HT - 5777 72 8430 8432 # SOLV-2667-TIP3-OH2-OT SOLV-2667-TIP3-H2-HT - 5778 72 8433 8434 # SOLV-2668-TIP3-OH2-OT SOLV-2668-TIP3-H1-HT - 5779 72 8433 8435 # SOLV-2668-TIP3-OH2-OT SOLV-2668-TIP3-H2-HT - 5780 72 8436 8437 # SOLV-2669-TIP3-OH2-OT SOLV-2669-TIP3-H1-HT - 5781 72 8436 8438 # SOLV-2669-TIP3-OH2-OT SOLV-2669-TIP3-H2-HT - 5782 72 8439 8440 # SOLV-2670-TIP3-OH2-OT SOLV-2670-TIP3-H1-HT - 5783 72 8439 8441 # SOLV-2670-TIP3-OH2-OT SOLV-2670-TIP3-H2-HT - 5784 72 8442 8443 # SOLV-2671-TIP3-OH2-OT SOLV-2671-TIP3-H1-HT - 5785 72 8442 8444 # SOLV-2671-TIP3-OH2-OT SOLV-2671-TIP3-H2-HT - 5786 72 8445 8446 # SOLV-2672-TIP3-OH2-OT SOLV-2672-TIP3-H1-HT - 5787 72 8445 8447 # SOLV-2672-TIP3-OH2-OT SOLV-2672-TIP3-H2-HT - 5788 72 8448 8449 # SOLV-2673-TIP3-OH2-OT SOLV-2673-TIP3-H1-HT - 5789 72 8448 8450 # SOLV-2673-TIP3-OH2-OT SOLV-2673-TIP3-H2-HT - 5790 72 8451 8452 # SOLV-2674-TIP3-OH2-OT SOLV-2674-TIP3-H1-HT - 5791 72 8451 8453 # SOLV-2674-TIP3-OH2-OT SOLV-2674-TIP3-H2-HT - 5792 72 8454 8455 # SOLV-2675-TIP3-OH2-OT SOLV-2675-TIP3-H1-HT - 5793 72 8454 8456 # SOLV-2675-TIP3-OH2-OT SOLV-2675-TIP3-H2-HT - 5794 72 8457 8458 # SOLV-2676-TIP3-OH2-OT SOLV-2676-TIP3-H1-HT - 5795 72 8457 8459 # SOLV-2676-TIP3-OH2-OT SOLV-2676-TIP3-H2-HT - 5796 72 8460 8461 # SOLV-2677-TIP3-OH2-OT SOLV-2677-TIP3-H1-HT - 5797 72 8460 8462 # SOLV-2677-TIP3-OH2-OT SOLV-2677-TIP3-H2-HT - 5798 72 8463 8464 # SOLV-2678-TIP3-OH2-OT SOLV-2678-TIP3-H1-HT - 5799 72 8463 8465 # SOLV-2678-TIP3-OH2-OT SOLV-2678-TIP3-H2-HT - 5800 72 8466 8467 # SOLV-2679-TIP3-OH2-OT SOLV-2679-TIP3-H1-HT - 5801 72 8466 8468 # SOLV-2679-TIP3-OH2-OT SOLV-2679-TIP3-H2-HT - 5802 72 8469 8470 # SOLV-2680-TIP3-OH2-OT SOLV-2680-TIP3-H1-HT - 5803 72 8469 8471 # SOLV-2680-TIP3-OH2-OT SOLV-2680-TIP3-H2-HT - 5804 72 8472 8473 # SOLV-2681-TIP3-OH2-OT SOLV-2681-TIP3-H1-HT - 5805 72 8472 8474 # SOLV-2681-TIP3-OH2-OT SOLV-2681-TIP3-H2-HT - 5806 72 8475 8476 # SOLV-2682-TIP3-OH2-OT SOLV-2682-TIP3-H1-HT - 5807 72 8475 8477 # SOLV-2682-TIP3-OH2-OT SOLV-2682-TIP3-H2-HT - 5808 72 8478 8479 # SOLV-2683-TIP3-OH2-OT SOLV-2683-TIP3-H1-HT - 5809 72 8478 8480 # SOLV-2683-TIP3-OH2-OT SOLV-2683-TIP3-H2-HT - 5810 72 8481 8482 # SOLV-2684-TIP3-OH2-OT SOLV-2684-TIP3-H1-HT - 5811 72 8481 8483 # SOLV-2684-TIP3-OH2-OT SOLV-2684-TIP3-H2-HT - 5812 72 8484 8485 # SOLV-2685-TIP3-OH2-OT SOLV-2685-TIP3-H1-HT - 5813 72 8484 8486 # SOLV-2685-TIP3-OH2-OT SOLV-2685-TIP3-H2-HT - 5814 72 8487 8488 # SOLV-2686-TIP3-OH2-OT SOLV-2686-TIP3-H1-HT - 5815 72 8487 8489 # SOLV-2686-TIP3-OH2-OT SOLV-2686-TIP3-H2-HT - 5816 72 8490 8491 # SOLV-2687-TIP3-OH2-OT SOLV-2687-TIP3-H1-HT - 5817 72 8490 8492 # SOLV-2687-TIP3-OH2-OT SOLV-2687-TIP3-H2-HT - 5818 72 8493 8494 # SOLV-2688-TIP3-OH2-OT SOLV-2688-TIP3-H1-HT - 5819 72 8493 8495 # SOLV-2688-TIP3-OH2-OT SOLV-2688-TIP3-H2-HT - 5820 72 8496 8497 # SOLV-2689-TIP3-OH2-OT SOLV-2689-TIP3-H1-HT - 5821 72 8496 8498 # SOLV-2689-TIP3-OH2-OT SOLV-2689-TIP3-H2-HT - 5822 72 8499 8500 # SOLV-2690-TIP3-OH2-OT SOLV-2690-TIP3-H1-HT - 5823 72 8499 8501 # SOLV-2690-TIP3-OH2-OT SOLV-2690-TIP3-H2-HT - 5824 72 8502 8503 # SOLV-2691-TIP3-OH2-OT SOLV-2691-TIP3-H1-HT - 5825 72 8502 8504 # SOLV-2691-TIP3-OH2-OT SOLV-2691-TIP3-H2-HT - 5826 72 8505 8506 # SOLV-2692-TIP3-OH2-OT SOLV-2692-TIP3-H1-HT - 5827 72 8505 8507 # SOLV-2692-TIP3-OH2-OT SOLV-2692-TIP3-H2-HT - 5828 72 8508 8509 # SOLV-2693-TIP3-OH2-OT SOLV-2693-TIP3-H1-HT - 5829 72 8508 8510 # SOLV-2693-TIP3-OH2-OT SOLV-2693-TIP3-H2-HT - 5830 72 8511 8512 # SOLV-2694-TIP3-OH2-OT SOLV-2694-TIP3-H1-HT - 5831 72 8511 8513 # SOLV-2694-TIP3-OH2-OT SOLV-2694-TIP3-H2-HT - 5832 72 8514 8515 # SOLV-2695-TIP3-OH2-OT SOLV-2695-TIP3-H1-HT - 5833 72 8514 8516 # SOLV-2695-TIP3-OH2-OT SOLV-2695-TIP3-H2-HT - 5834 72 8517 8518 # SOLV-2696-TIP3-OH2-OT SOLV-2696-TIP3-H1-HT - 5835 72 8517 8519 # SOLV-2696-TIP3-OH2-OT SOLV-2696-TIP3-H2-HT - 5836 72 8520 8521 # SOLV-2697-TIP3-OH2-OT SOLV-2697-TIP3-H1-HT - 5837 72 8520 8522 # SOLV-2697-TIP3-OH2-OT SOLV-2697-TIP3-H2-HT - 5838 72 8523 8524 # SOLV-2698-TIP3-OH2-OT SOLV-2698-TIP3-H1-HT - 5839 72 8523 8525 # SOLV-2698-TIP3-OH2-OT SOLV-2698-TIP3-H2-HT - 5840 72 8526 8527 # SOLV-2699-TIP3-OH2-OT SOLV-2699-TIP3-H1-HT - 5841 72 8526 8528 # SOLV-2699-TIP3-OH2-OT SOLV-2699-TIP3-H2-HT - 5842 72 8529 8530 # SOLV-2700-TIP3-OH2-OT SOLV-2700-TIP3-H1-HT - 5843 72 8529 8531 # SOLV-2700-TIP3-OH2-OT SOLV-2700-TIP3-H2-HT - 5844 72 8532 8533 # SOLV-2701-TIP3-OH2-OT SOLV-2701-TIP3-H1-HT - 5845 72 8532 8534 # SOLV-2701-TIP3-OH2-OT SOLV-2701-TIP3-H2-HT - 5846 72 8535 8536 # SOLV-2702-TIP3-OH2-OT SOLV-2702-TIP3-H1-HT - 5847 72 8535 8537 # SOLV-2702-TIP3-OH2-OT SOLV-2702-TIP3-H2-HT - 5848 72 8538 8539 # SOLV-2703-TIP3-OH2-OT SOLV-2703-TIP3-H1-HT - 5849 72 8538 8540 # SOLV-2703-TIP3-OH2-OT SOLV-2703-TIP3-H2-HT - 5850 72 8541 8542 # SOLV-2704-TIP3-OH2-OT SOLV-2704-TIP3-H1-HT - 5851 72 8541 8543 # SOLV-2704-TIP3-OH2-OT SOLV-2704-TIP3-H2-HT - 5852 72 8544 8545 # SOLV-2705-TIP3-OH2-OT SOLV-2705-TIP3-H1-HT - 5853 72 8544 8546 # SOLV-2705-TIP3-OH2-OT SOLV-2705-TIP3-H2-HT - 5854 72 8547 8548 # SOLV-2706-TIP3-OH2-OT SOLV-2706-TIP3-H1-HT - 5855 72 8547 8549 # SOLV-2706-TIP3-OH2-OT SOLV-2706-TIP3-H2-HT - 5856 72 8550 8551 # SOLV-2707-TIP3-OH2-OT SOLV-2707-TIP3-H1-HT - 5857 72 8550 8552 # SOLV-2707-TIP3-OH2-OT SOLV-2707-TIP3-H2-HT - 5858 72 8553 8554 # SOLV-2708-TIP3-OH2-OT SOLV-2708-TIP3-H1-HT - 5859 72 8553 8555 # SOLV-2708-TIP3-OH2-OT SOLV-2708-TIP3-H2-HT - 5860 72 8556 8557 # SOLV-2709-TIP3-OH2-OT SOLV-2709-TIP3-H1-HT - 5861 72 8556 8558 # SOLV-2709-TIP3-OH2-OT SOLV-2709-TIP3-H2-HT - 5862 72 8559 8560 # SOLV-2710-TIP3-OH2-OT SOLV-2710-TIP3-H1-HT - 5863 72 8559 8561 # SOLV-2710-TIP3-OH2-OT SOLV-2710-TIP3-H2-HT - 5864 72 8562 8563 # SOLV-2711-TIP3-OH2-OT SOLV-2711-TIP3-H1-HT - 5865 72 8562 8564 # SOLV-2711-TIP3-OH2-OT SOLV-2711-TIP3-H2-HT - 5866 72 8565 8566 # SOLV-2712-TIP3-OH2-OT SOLV-2712-TIP3-H1-HT - 5867 72 8565 8567 # SOLV-2712-TIP3-OH2-OT SOLV-2712-TIP3-H2-HT - 5868 72 8568 8569 # SOLV-2713-TIP3-OH2-OT SOLV-2713-TIP3-H1-HT - 5869 72 8568 8570 # SOLV-2713-TIP3-OH2-OT SOLV-2713-TIP3-H2-HT - 5870 72 8571 8572 # SOLV-2714-TIP3-OH2-OT SOLV-2714-TIP3-H1-HT - 5871 72 8571 8573 # SOLV-2714-TIP3-OH2-OT SOLV-2714-TIP3-H2-HT - 5872 72 8574 8575 # SOLV-2715-TIP3-OH2-OT SOLV-2715-TIP3-H1-HT - 5873 72 8574 8576 # SOLV-2715-TIP3-OH2-OT SOLV-2715-TIP3-H2-HT - 5874 72 8577 8578 # SOLV-2716-TIP3-OH2-OT SOLV-2716-TIP3-H1-HT - 5875 72 8577 8579 # SOLV-2716-TIP3-OH2-OT SOLV-2716-TIP3-H2-HT - 5876 72 8580 8581 # SOLV-2717-TIP3-OH2-OT SOLV-2717-TIP3-H1-HT - 5877 72 8580 8582 # SOLV-2717-TIP3-OH2-OT SOLV-2717-TIP3-H2-HT - 5878 72 8583 8584 # SOLV-2718-TIP3-OH2-OT SOLV-2718-TIP3-H1-HT - 5879 72 8583 8585 # SOLV-2718-TIP3-OH2-OT SOLV-2718-TIP3-H2-HT - 5880 72 8586 8587 # SOLV-2719-TIP3-OH2-OT SOLV-2719-TIP3-H1-HT - 5881 72 8586 8588 # SOLV-2719-TIP3-OH2-OT SOLV-2719-TIP3-H2-HT - 5882 72 8589 8590 # SOLV-2720-TIP3-OH2-OT SOLV-2720-TIP3-H1-HT - 5883 72 8589 8591 # SOLV-2720-TIP3-OH2-OT SOLV-2720-TIP3-H2-HT - 5884 72 8592 8593 # SOLV-2721-TIP3-OH2-OT SOLV-2721-TIP3-H1-HT - 5885 72 8592 8594 # SOLV-2721-TIP3-OH2-OT SOLV-2721-TIP3-H2-HT - 5886 72 8595 8596 # SOLV-2722-TIP3-OH2-OT SOLV-2722-TIP3-H1-HT - 5887 72 8595 8597 # SOLV-2722-TIP3-OH2-OT SOLV-2722-TIP3-H2-HT - 5888 72 8598 8599 # SOLV-2723-TIP3-OH2-OT SOLV-2723-TIP3-H1-HT - 5889 72 8598 8600 # SOLV-2723-TIP3-OH2-OT SOLV-2723-TIP3-H2-HT - 5890 72 8601 8602 # SOLV-2724-TIP3-OH2-OT SOLV-2724-TIP3-H1-HT - 5891 72 8601 8603 # SOLV-2724-TIP3-OH2-OT SOLV-2724-TIP3-H2-HT - 5892 72 8604 8605 # SOLV-2725-TIP3-OH2-OT SOLV-2725-TIP3-H1-HT - 5893 72 8604 8606 # SOLV-2725-TIP3-OH2-OT SOLV-2725-TIP3-H2-HT - 5894 72 8607 8608 # SOLV-2726-TIP3-OH2-OT SOLV-2726-TIP3-H1-HT - 5895 72 8607 8609 # SOLV-2726-TIP3-OH2-OT SOLV-2726-TIP3-H2-HT - 5896 72 8610 8611 # SOLV-2727-TIP3-OH2-OT SOLV-2727-TIP3-H1-HT - 5897 72 8610 8612 # SOLV-2727-TIP3-OH2-OT SOLV-2727-TIP3-H2-HT - 5898 72 8613 8614 # SOLV-2728-TIP3-OH2-OT SOLV-2728-TIP3-H1-HT - 5899 72 8613 8615 # SOLV-2728-TIP3-OH2-OT SOLV-2728-TIP3-H2-HT - 5900 72 8616 8617 # SOLV-2729-TIP3-OH2-OT SOLV-2729-TIP3-H1-HT - 5901 72 8616 8618 # SOLV-2729-TIP3-OH2-OT SOLV-2729-TIP3-H2-HT - 5902 72 8619 8620 # SOLV-2730-TIP3-OH2-OT SOLV-2730-TIP3-H1-HT - 5903 72 8619 8621 # SOLV-2730-TIP3-OH2-OT SOLV-2730-TIP3-H2-HT - 5904 72 8622 8623 # SOLV-2731-TIP3-OH2-OT SOLV-2731-TIP3-H1-HT - 5905 72 8622 8624 # SOLV-2731-TIP3-OH2-OT SOLV-2731-TIP3-H2-HT - 5906 72 8625 8626 # SOLV-2732-TIP3-OH2-OT SOLV-2732-TIP3-H1-HT - 5907 72 8625 8627 # SOLV-2732-TIP3-OH2-OT SOLV-2732-TIP3-H2-HT - 5908 72 8628 8629 # SOLV-2733-TIP3-OH2-OT SOLV-2733-TIP3-H1-HT - 5909 72 8628 8630 # SOLV-2733-TIP3-OH2-OT SOLV-2733-TIP3-H2-HT - 5910 72 8631 8632 # SOLV-2734-TIP3-OH2-OT SOLV-2734-TIP3-H1-HT - 5911 72 8631 8633 # SOLV-2734-TIP3-OH2-OT SOLV-2734-TIP3-H2-HT - 5912 72 8634 8635 # SOLV-2735-TIP3-OH2-OT SOLV-2735-TIP3-H1-HT - 5913 72 8634 8636 # SOLV-2735-TIP3-OH2-OT SOLV-2735-TIP3-H2-HT - 5914 72 8637 8638 # SOLV-2736-TIP3-OH2-OT SOLV-2736-TIP3-H1-HT - 5915 72 8637 8639 # SOLV-2736-TIP3-OH2-OT SOLV-2736-TIP3-H2-HT - 5916 72 8640 8641 # SOLV-2737-TIP3-OH2-OT SOLV-2737-TIP3-H1-HT - 5917 72 8640 8642 # SOLV-2737-TIP3-OH2-OT SOLV-2737-TIP3-H2-HT - 5918 72 8643 8644 # SOLV-2738-TIP3-OH2-OT SOLV-2738-TIP3-H1-HT - 5919 72 8643 8645 # SOLV-2738-TIP3-OH2-OT SOLV-2738-TIP3-H2-HT - 5920 72 8646 8647 # SOLV-2739-TIP3-OH2-OT SOLV-2739-TIP3-H1-HT - 5921 72 8646 8648 # SOLV-2739-TIP3-OH2-OT SOLV-2739-TIP3-H2-HT - 5922 72 8649 8650 # SOLV-2740-TIP3-OH2-OT SOLV-2740-TIP3-H1-HT - 5923 72 8649 8651 # SOLV-2740-TIP3-OH2-OT SOLV-2740-TIP3-H2-HT - 5924 72 8652 8653 # SOLV-2741-TIP3-OH2-OT SOLV-2741-TIP3-H1-HT - 5925 72 8652 8654 # SOLV-2741-TIP3-OH2-OT SOLV-2741-TIP3-H2-HT - 5926 72 8655 8656 # SOLV-2742-TIP3-OH2-OT SOLV-2742-TIP3-H1-HT - 5927 72 8655 8657 # SOLV-2742-TIP3-OH2-OT SOLV-2742-TIP3-H2-HT - 5928 72 8658 8659 # SOLV-2743-TIP3-OH2-OT SOLV-2743-TIP3-H1-HT - 5929 72 8658 8660 # SOLV-2743-TIP3-OH2-OT SOLV-2743-TIP3-H2-HT - 5930 72 8661 8662 # SOLV-2744-TIP3-OH2-OT SOLV-2744-TIP3-H1-HT - 5931 72 8661 8663 # SOLV-2744-TIP3-OH2-OT SOLV-2744-TIP3-H2-HT - 5932 72 8664 8665 # SOLV-2745-TIP3-OH2-OT SOLV-2745-TIP3-H1-HT - 5933 72 8664 8666 # SOLV-2745-TIP3-OH2-OT SOLV-2745-TIP3-H2-HT - 5934 72 8667 8668 # SOLV-2746-TIP3-OH2-OT SOLV-2746-TIP3-H1-HT - 5935 72 8667 8669 # SOLV-2746-TIP3-OH2-OT SOLV-2746-TIP3-H2-HT - 5936 72 8670 8671 # SOLV-2747-TIP3-OH2-OT SOLV-2747-TIP3-H1-HT - 5937 72 8670 8672 # SOLV-2747-TIP3-OH2-OT SOLV-2747-TIP3-H2-HT - 5938 72 8673 8674 # SOLV-2748-TIP3-OH2-OT SOLV-2748-TIP3-H1-HT - 5939 72 8673 8675 # SOLV-2748-TIP3-OH2-OT SOLV-2748-TIP3-H2-HT - 5940 72 8676 8677 # SOLV-2749-TIP3-OH2-OT SOLV-2749-TIP3-H1-HT - 5941 72 8676 8678 # SOLV-2749-TIP3-OH2-OT SOLV-2749-TIP3-H2-HT - 5942 72 8679 8680 # SOLV-2750-TIP3-OH2-OT SOLV-2750-TIP3-H1-HT - 5943 72 8679 8681 # SOLV-2750-TIP3-OH2-OT SOLV-2750-TIP3-H2-HT - 5944 72 8682 8683 # SOLV-2751-TIP3-OH2-OT SOLV-2751-TIP3-H1-HT - 5945 72 8682 8684 # SOLV-2751-TIP3-OH2-OT SOLV-2751-TIP3-H2-HT - 5946 72 8685 8686 # SOLV-2752-TIP3-OH2-OT SOLV-2752-TIP3-H1-HT - 5947 72 8685 8687 # SOLV-2752-TIP3-OH2-OT SOLV-2752-TIP3-H2-HT - 5948 72 8688 8689 # SOLV-2753-TIP3-OH2-OT SOLV-2753-TIP3-H1-HT - 5949 72 8688 8690 # SOLV-2753-TIP3-OH2-OT SOLV-2753-TIP3-H2-HT - 5950 72 8691 8692 # SOLV-2754-TIP3-OH2-OT SOLV-2754-TIP3-H1-HT - 5951 72 8691 8693 # SOLV-2754-TIP3-OH2-OT SOLV-2754-TIP3-H2-HT - 5952 72 8694 8695 # SOLV-2755-TIP3-OH2-OT SOLV-2755-TIP3-H1-HT - 5953 72 8694 8696 # SOLV-2755-TIP3-OH2-OT SOLV-2755-TIP3-H2-HT - 5954 72 8697 8698 # SOLV-2756-TIP3-OH2-OT SOLV-2756-TIP3-H1-HT - 5955 72 8697 8699 # SOLV-2756-TIP3-OH2-OT SOLV-2756-TIP3-H2-HT - 5956 72 8700 8701 # SOLV-2757-TIP3-OH2-OT SOLV-2757-TIP3-H1-HT - 5957 72 8700 8702 # SOLV-2757-TIP3-OH2-OT SOLV-2757-TIP3-H2-HT - 5958 72 8703 8704 # SOLV-2758-TIP3-OH2-OT SOLV-2758-TIP3-H1-HT - 5959 72 8703 8705 # SOLV-2758-TIP3-OH2-OT SOLV-2758-TIP3-H2-HT - 5960 72 8706 8707 # SOLV-2759-TIP3-OH2-OT SOLV-2759-TIP3-H1-HT - 5961 72 8706 8708 # SOLV-2759-TIP3-OH2-OT SOLV-2759-TIP3-H2-HT - 5962 72 8709 8710 # SOLV-2760-TIP3-OH2-OT SOLV-2760-TIP3-H1-HT - 5963 72 8709 8711 # SOLV-2760-TIP3-OH2-OT SOLV-2760-TIP3-H2-HT - 5964 72 8712 8713 # SOLV-2761-TIP3-OH2-OT SOLV-2761-TIP3-H1-HT - 5965 72 8712 8714 # SOLV-2761-TIP3-OH2-OT SOLV-2761-TIP3-H2-HT - 5966 72 8715 8716 # SOLV-2762-TIP3-OH2-OT SOLV-2762-TIP3-H1-HT - 5967 72 8715 8717 # SOLV-2762-TIP3-OH2-OT SOLV-2762-TIP3-H2-HT - 5968 72 8718 8719 # SOLV-2763-TIP3-OH2-OT SOLV-2763-TIP3-H1-HT - 5969 72 8718 8720 # SOLV-2763-TIP3-OH2-OT SOLV-2763-TIP3-H2-HT - 5970 72 8721 8722 # SOLV-2764-TIP3-OH2-OT SOLV-2764-TIP3-H1-HT - 5971 72 8721 8723 # SOLV-2764-TIP3-OH2-OT SOLV-2764-TIP3-H2-HT - 5972 72 8724 8725 # SOLV-2765-TIP3-OH2-OT SOLV-2765-TIP3-H1-HT - 5973 72 8724 8726 # SOLV-2765-TIP3-OH2-OT SOLV-2765-TIP3-H2-HT - 5974 72 8727 8728 # SOLV-2766-TIP3-OH2-OT SOLV-2766-TIP3-H1-HT - 5975 72 8727 8729 # SOLV-2766-TIP3-OH2-OT SOLV-2766-TIP3-H2-HT - 5976 72 8730 8731 # SOLV-2767-TIP3-OH2-OT SOLV-2767-TIP3-H1-HT - 5977 72 8730 8732 # SOLV-2767-TIP3-OH2-OT SOLV-2767-TIP3-H2-HT - 5978 72 8733 8734 # SOLV-2768-TIP3-OH2-OT SOLV-2768-TIP3-H1-HT - 5979 72 8733 8735 # SOLV-2768-TIP3-OH2-OT SOLV-2768-TIP3-H2-HT - 5980 72 8736 8737 # SOLV-2769-TIP3-OH2-OT SOLV-2769-TIP3-H1-HT - 5981 72 8736 8738 # SOLV-2769-TIP3-OH2-OT SOLV-2769-TIP3-H2-HT - 5982 72 8739 8740 # SOLV-2770-TIP3-OH2-OT SOLV-2770-TIP3-H1-HT - 5983 72 8739 8741 # SOLV-2770-TIP3-OH2-OT SOLV-2770-TIP3-H2-HT - 5984 72 8742 8743 # SOLV-2771-TIP3-OH2-OT SOLV-2771-TIP3-H1-HT - 5985 72 8742 8744 # SOLV-2771-TIP3-OH2-OT SOLV-2771-TIP3-H2-HT - 5986 72 8745 8746 # SOLV-2772-TIP3-OH2-OT SOLV-2772-TIP3-H1-HT - 5987 72 8745 8747 # SOLV-2772-TIP3-OH2-OT SOLV-2772-TIP3-H2-HT - 5988 72 8748 8749 # SOLV-2773-TIP3-OH2-OT SOLV-2773-TIP3-H1-HT - 5989 72 8748 8750 # SOLV-2773-TIP3-OH2-OT SOLV-2773-TIP3-H2-HT - 5990 72 8751 8752 # SOLV-2774-TIP3-OH2-OT SOLV-2774-TIP3-H1-HT - 5991 72 8751 8753 # SOLV-2774-TIP3-OH2-OT SOLV-2774-TIP3-H2-HT - 5992 72 8754 8755 # SOLV-2775-TIP3-OH2-OT SOLV-2775-TIP3-H1-HT - 5993 72 8754 8756 # SOLV-2775-TIP3-OH2-OT SOLV-2775-TIP3-H2-HT - 5994 72 8757 8758 # SOLV-2776-TIP3-OH2-OT SOLV-2776-TIP3-H1-HT - 5995 72 8757 8759 # SOLV-2776-TIP3-OH2-OT SOLV-2776-TIP3-H2-HT - 5996 72 8760 8761 # SOLV-2777-TIP3-OH2-OT SOLV-2777-TIP3-H1-HT - 5997 72 8760 8762 # SOLV-2777-TIP3-OH2-OT SOLV-2777-TIP3-H2-HT - 5998 72 8763 8764 # SOLV-2778-TIP3-OH2-OT SOLV-2778-TIP3-H1-HT - 5999 72 8763 8765 # SOLV-2778-TIP3-OH2-OT SOLV-2778-TIP3-H2-HT - 6000 72 8766 8767 # SOLV-2779-TIP3-OH2-OT SOLV-2779-TIP3-H1-HT - 6001 72 8766 8768 # SOLV-2779-TIP3-OH2-OT SOLV-2779-TIP3-H2-HT - 6002 72 8769 8770 # SOLV-2780-TIP3-OH2-OT SOLV-2780-TIP3-H1-HT - 6003 72 8769 8771 # SOLV-2780-TIP3-OH2-OT SOLV-2780-TIP3-H2-HT - 6004 72 8772 8773 # SOLV-2781-TIP3-OH2-OT SOLV-2781-TIP3-H1-HT - 6005 72 8772 8774 # SOLV-2781-TIP3-OH2-OT SOLV-2781-TIP3-H2-HT - 6006 72 8775 8776 # SOLV-2782-TIP3-OH2-OT SOLV-2782-TIP3-H1-HT - 6007 72 8775 8777 # SOLV-2782-TIP3-OH2-OT SOLV-2782-TIP3-H2-HT - 6008 72 8778 8779 # SOLV-2783-TIP3-OH2-OT SOLV-2783-TIP3-H1-HT - 6009 72 8778 8780 # SOLV-2783-TIP3-OH2-OT SOLV-2783-TIP3-H2-HT - 6010 72 8781 8782 # SOLV-2784-TIP3-OH2-OT SOLV-2784-TIP3-H1-HT - 6011 72 8781 8783 # SOLV-2784-TIP3-OH2-OT SOLV-2784-TIP3-H2-HT - 6012 72 8784 8785 # SOLV-2785-TIP3-OH2-OT SOLV-2785-TIP3-H1-HT - 6013 72 8784 8786 # SOLV-2785-TIP3-OH2-OT SOLV-2785-TIP3-H2-HT - 6014 72 8787 8788 # SOLV-2786-TIP3-OH2-OT SOLV-2786-TIP3-H1-HT - 6015 72 8787 8789 # SOLV-2786-TIP3-OH2-OT SOLV-2786-TIP3-H2-HT - 6016 72 8790 8791 # SOLV-2787-TIP3-OH2-OT SOLV-2787-TIP3-H1-HT - 6017 72 8790 8792 # SOLV-2787-TIP3-OH2-OT SOLV-2787-TIP3-H2-HT - 6018 72 8793 8794 # SOLV-2788-TIP3-OH2-OT SOLV-2788-TIP3-H1-HT - 6019 72 8793 8795 # SOLV-2788-TIP3-OH2-OT SOLV-2788-TIP3-H2-HT - 6020 72 8796 8797 # SOLV-2789-TIP3-OH2-OT SOLV-2789-TIP3-H1-HT - 6021 72 8796 8798 # SOLV-2789-TIP3-OH2-OT SOLV-2789-TIP3-H2-HT - 6022 72 8799 8800 # SOLV-2790-TIP3-OH2-OT SOLV-2790-TIP3-H1-HT - 6023 72 8799 8801 # SOLV-2790-TIP3-OH2-OT SOLV-2790-TIP3-H2-HT - 6024 72 8802 8803 # SOLV-2791-TIP3-OH2-OT SOLV-2791-TIP3-H1-HT - 6025 72 8802 8804 # SOLV-2791-TIP3-OH2-OT SOLV-2791-TIP3-H2-HT - 6026 72 8805 8806 # SOLV-2792-TIP3-OH2-OT SOLV-2792-TIP3-H1-HT - 6027 72 8805 8807 # SOLV-2792-TIP3-OH2-OT SOLV-2792-TIP3-H2-HT - 6028 72 8808 8809 # SOLV-2793-TIP3-OH2-OT SOLV-2793-TIP3-H1-HT - 6029 72 8808 8810 # SOLV-2793-TIP3-OH2-OT SOLV-2793-TIP3-H2-HT - 6030 72 8811 8812 # SOLV-2794-TIP3-OH2-OT SOLV-2794-TIP3-H1-HT - 6031 72 8811 8813 # SOLV-2794-TIP3-OH2-OT SOLV-2794-TIP3-H2-HT - 6032 72 8814 8815 # SOLV-2795-TIP3-OH2-OT SOLV-2795-TIP3-H1-HT - 6033 72 8814 8816 # SOLV-2795-TIP3-OH2-OT SOLV-2795-TIP3-H2-HT - 6034 72 8817 8818 # SOLV-2796-TIP3-OH2-OT SOLV-2796-TIP3-H1-HT - 6035 72 8817 8819 # SOLV-2796-TIP3-OH2-OT SOLV-2796-TIP3-H2-HT - 6036 72 8820 8821 # SOLV-2797-TIP3-OH2-OT SOLV-2797-TIP3-H1-HT - 6037 72 8820 8822 # SOLV-2797-TIP3-OH2-OT SOLV-2797-TIP3-H2-HT - 6038 72 8823 8824 # SOLV-2798-TIP3-OH2-OT SOLV-2798-TIP3-H1-HT - 6039 72 8823 8825 # SOLV-2798-TIP3-OH2-OT SOLV-2798-TIP3-H2-HT - 6040 72 8826 8827 # SOLV-2799-TIP3-OH2-OT SOLV-2799-TIP3-H1-HT - 6041 72 8826 8828 # SOLV-2799-TIP3-OH2-OT SOLV-2799-TIP3-H2-HT - 6042 72 8829 8830 # SOLV-2800-TIP3-OH2-OT SOLV-2800-TIP3-H1-HT - 6043 72 8829 8831 # SOLV-2800-TIP3-OH2-OT SOLV-2800-TIP3-H2-HT - 6044 72 8832 8833 # SOLV-2801-TIP3-OH2-OT SOLV-2801-TIP3-H1-HT - 6045 72 8832 8834 # SOLV-2801-TIP3-OH2-OT SOLV-2801-TIP3-H2-HT - 6046 72 8835 8836 # SOLV-2802-TIP3-OH2-OT SOLV-2802-TIP3-H1-HT - 6047 72 8835 8837 # SOLV-2802-TIP3-OH2-OT SOLV-2802-TIP3-H2-HT - 6048 72 8838 8839 # SOLV-2803-TIP3-OH2-OT SOLV-2803-TIP3-H1-HT - 6049 72 8838 8840 # SOLV-2803-TIP3-OH2-OT SOLV-2803-TIP3-H2-HT - 6050 72 8841 8842 # SOLV-2804-TIP3-OH2-OT SOLV-2804-TIP3-H1-HT - 6051 72 8841 8843 # SOLV-2804-TIP3-OH2-OT SOLV-2804-TIP3-H2-HT - 6052 72 8844 8845 # SOLV-2805-TIP3-OH2-OT SOLV-2805-TIP3-H1-HT - 6053 72 8844 8846 # SOLV-2805-TIP3-OH2-OT SOLV-2805-TIP3-H2-HT - 6054 72 8847 8848 # SOLV-2806-TIP3-OH2-OT SOLV-2806-TIP3-H1-HT - 6055 72 8847 8849 # SOLV-2806-TIP3-OH2-OT SOLV-2806-TIP3-H2-HT - 6056 72 8850 8851 # SOLV-2807-TIP3-OH2-OT SOLV-2807-TIP3-H1-HT - 6057 72 8850 8852 # SOLV-2807-TIP3-OH2-OT SOLV-2807-TIP3-H2-HT - 6058 72 8853 8854 # SOLV-2808-TIP3-OH2-OT SOLV-2808-TIP3-H1-HT - 6059 72 8853 8855 # SOLV-2808-TIP3-OH2-OT SOLV-2808-TIP3-H2-HT - 6060 72 8856 8857 # SOLV-2809-TIP3-OH2-OT SOLV-2809-TIP3-H1-HT - 6061 72 8856 8858 # SOLV-2809-TIP3-OH2-OT SOLV-2809-TIP3-H2-HT - 6062 72 8859 8860 # SOLV-2810-TIP3-OH2-OT SOLV-2810-TIP3-H1-HT - 6063 72 8859 8861 # SOLV-2810-TIP3-OH2-OT SOLV-2810-TIP3-H2-HT - 6064 72 8862 8863 # SOLV-2811-TIP3-OH2-OT SOLV-2811-TIP3-H1-HT - 6065 72 8862 8864 # SOLV-2811-TIP3-OH2-OT SOLV-2811-TIP3-H2-HT - 6066 72 8865 8866 # SOLV-2812-TIP3-OH2-OT SOLV-2812-TIP3-H1-HT - 6067 72 8865 8867 # SOLV-2812-TIP3-OH2-OT SOLV-2812-TIP3-H2-HT - 6068 72 8868 8869 # SOLV-2813-TIP3-OH2-OT SOLV-2813-TIP3-H1-HT - 6069 72 8868 8870 # SOLV-2813-TIP3-OH2-OT SOLV-2813-TIP3-H2-HT - 6070 72 8871 8872 # SOLV-2814-TIP3-OH2-OT SOLV-2814-TIP3-H1-HT - 6071 72 8871 8873 # SOLV-2814-TIP3-OH2-OT SOLV-2814-TIP3-H2-HT - 6072 72 8874 8875 # SOLV-2815-TIP3-OH2-OT SOLV-2815-TIP3-H1-HT - 6073 72 8874 8876 # SOLV-2815-TIP3-OH2-OT SOLV-2815-TIP3-H2-HT - 6074 72 8877 8878 # SOLV-2816-TIP3-OH2-OT SOLV-2816-TIP3-H1-HT - 6075 72 8877 8879 # SOLV-2816-TIP3-OH2-OT SOLV-2816-TIP3-H2-HT - 6076 72 8880 8881 # SOLV-2817-TIP3-OH2-OT SOLV-2817-TIP3-H1-HT - 6077 72 8880 8882 # SOLV-2817-TIP3-OH2-OT SOLV-2817-TIP3-H2-HT - 6078 72 8883 8884 # SOLV-2818-TIP3-OH2-OT SOLV-2818-TIP3-H1-HT - 6079 72 8883 8885 # SOLV-2818-TIP3-OH2-OT SOLV-2818-TIP3-H2-HT - 6080 72 8886 8887 # SOLV-2819-TIP3-OH2-OT SOLV-2819-TIP3-H1-HT - 6081 72 8886 8888 # SOLV-2819-TIP3-OH2-OT SOLV-2819-TIP3-H2-HT - 6082 72 8889 8890 # SOLV-2820-TIP3-OH2-OT SOLV-2820-TIP3-H1-HT - 6083 72 8889 8891 # SOLV-2820-TIP3-OH2-OT SOLV-2820-TIP3-H2-HT - 6084 72 8892 8893 # SOLV-2821-TIP3-OH2-OT SOLV-2821-TIP3-H1-HT - 6085 72 8892 8894 # SOLV-2821-TIP3-OH2-OT SOLV-2821-TIP3-H2-HT - 6086 72 8895 8896 # SOLV-2822-TIP3-OH2-OT SOLV-2822-TIP3-H1-HT - 6087 72 8895 8897 # SOLV-2822-TIP3-OH2-OT SOLV-2822-TIP3-H2-HT - 6088 72 8898 8899 # SOLV-2823-TIP3-OH2-OT SOLV-2823-TIP3-H1-HT - 6089 72 8898 8900 # SOLV-2823-TIP3-OH2-OT SOLV-2823-TIP3-H2-HT - 6090 72 8901 8902 # SOLV-2824-TIP3-OH2-OT SOLV-2824-TIP3-H1-HT - 6091 72 8901 8903 # SOLV-2824-TIP3-OH2-OT SOLV-2824-TIP3-H2-HT - 6092 72 8904 8905 # SOLV-2825-TIP3-OH2-OT SOLV-2825-TIP3-H1-HT - 6093 72 8904 8906 # SOLV-2825-TIP3-OH2-OT SOLV-2825-TIP3-H2-HT - 6094 72 8907 8908 # SOLV-2826-TIP3-OH2-OT SOLV-2826-TIP3-H1-HT - 6095 72 8907 8909 # SOLV-2826-TIP3-OH2-OT SOLV-2826-TIP3-H2-HT - 6096 72 8910 8911 # SOLV-2827-TIP3-OH2-OT SOLV-2827-TIP3-H1-HT - 6097 72 8910 8912 # SOLV-2827-TIP3-OH2-OT SOLV-2827-TIP3-H2-HT - 6098 72 8913 8914 # SOLV-2828-TIP3-OH2-OT SOLV-2828-TIP3-H1-HT - 6099 72 8913 8915 # SOLV-2828-TIP3-OH2-OT SOLV-2828-TIP3-H2-HT - 6100 72 8916 8917 # SOLV-2829-TIP3-OH2-OT SOLV-2829-TIP3-H1-HT - 6101 72 8916 8918 # SOLV-2829-TIP3-OH2-OT SOLV-2829-TIP3-H2-HT - 6102 72 8919 8920 # SOLV-2830-TIP3-OH2-OT SOLV-2830-TIP3-H1-HT - 6103 72 8919 8921 # SOLV-2830-TIP3-OH2-OT SOLV-2830-TIP3-H2-HT - 6104 72 8922 8923 # SOLV-2831-TIP3-OH2-OT SOLV-2831-TIP3-H1-HT - 6105 72 8922 8924 # SOLV-2831-TIP3-OH2-OT SOLV-2831-TIP3-H2-HT - 6106 72 8925 8926 # SOLV-2832-TIP3-OH2-OT SOLV-2832-TIP3-H1-HT - 6107 72 8925 8927 # SOLV-2832-TIP3-OH2-OT SOLV-2832-TIP3-H2-HT - 6108 72 8928 8929 # SOLV-2833-TIP3-OH2-OT SOLV-2833-TIP3-H1-HT - 6109 72 8928 8930 # SOLV-2833-TIP3-OH2-OT SOLV-2833-TIP3-H2-HT - 6110 72 8931 8932 # SOLV-2834-TIP3-OH2-OT SOLV-2834-TIP3-H1-HT - 6111 72 8931 8933 # SOLV-2834-TIP3-OH2-OT SOLV-2834-TIP3-H2-HT - 6112 72 8934 8935 # SOLV-2835-TIP3-OH2-OT SOLV-2835-TIP3-H1-HT - 6113 72 8934 8936 # SOLV-2835-TIP3-OH2-OT SOLV-2835-TIP3-H2-HT - 6114 72 8937 8938 # SOLV-2836-TIP3-OH2-OT SOLV-2836-TIP3-H1-HT - 6115 72 8937 8939 # SOLV-2836-TIP3-OH2-OT SOLV-2836-TIP3-H2-HT - 6116 72 8940 8941 # SOLV-2837-TIP3-OH2-OT SOLV-2837-TIP3-H1-HT - 6117 72 8940 8942 # SOLV-2837-TIP3-OH2-OT SOLV-2837-TIP3-H2-HT - 6118 72 8943 8944 # SOLV-2838-TIP3-OH2-OT SOLV-2838-TIP3-H1-HT - 6119 72 8943 8945 # SOLV-2838-TIP3-OH2-OT SOLV-2838-TIP3-H2-HT - 6120 72 8946 8947 # SOLV-2839-TIP3-OH2-OT SOLV-2839-TIP3-H1-HT - 6121 72 8946 8948 # SOLV-2839-TIP3-OH2-OT SOLV-2839-TIP3-H2-HT - 6122 72 8949 8950 # SOLV-2840-TIP3-OH2-OT SOLV-2840-TIP3-H1-HT - 6123 72 8949 8951 # SOLV-2840-TIP3-OH2-OT SOLV-2840-TIP3-H2-HT - 6124 72 8952 8953 # SOLV-2841-TIP3-OH2-OT SOLV-2841-TIP3-H1-HT - 6125 72 8952 8954 # SOLV-2841-TIP3-OH2-OT SOLV-2841-TIP3-H2-HT - 6126 72 8955 8956 # SOLV-2842-TIP3-OH2-OT SOLV-2842-TIP3-H1-HT - 6127 72 8955 8957 # SOLV-2842-TIP3-OH2-OT SOLV-2842-TIP3-H2-HT - 6128 72 8958 8959 # SOLV-2843-TIP3-OH2-OT SOLV-2843-TIP3-H1-HT - 6129 72 8958 8960 # SOLV-2843-TIP3-OH2-OT SOLV-2843-TIP3-H2-HT - 6130 72 8961 8962 # SOLV-2844-TIP3-OH2-OT SOLV-2844-TIP3-H1-HT - 6131 72 8961 8963 # SOLV-2844-TIP3-OH2-OT SOLV-2844-TIP3-H2-HT - 6132 72 8964 8965 # SOLV-2845-TIP3-OH2-OT SOLV-2845-TIP3-H1-HT - 6133 72 8964 8966 # SOLV-2845-TIP3-OH2-OT SOLV-2845-TIP3-H2-HT - 6134 72 8967 8968 # SOLV-2846-TIP3-OH2-OT SOLV-2846-TIP3-H1-HT - 6135 72 8967 8969 # SOLV-2846-TIP3-OH2-OT SOLV-2846-TIP3-H2-HT - 6136 72 8970 8971 # SOLV-2847-TIP3-OH2-OT SOLV-2847-TIP3-H1-HT - 6137 72 8970 8972 # SOLV-2847-TIP3-OH2-OT SOLV-2847-TIP3-H2-HT - 6138 72 8973 8974 # SOLV-2848-TIP3-OH2-OT SOLV-2848-TIP3-H1-HT - 6139 72 8973 8975 # SOLV-2848-TIP3-OH2-OT SOLV-2848-TIP3-H2-HT - 6140 72 8976 8977 # SOLV-2849-TIP3-OH2-OT SOLV-2849-TIP3-H1-HT - 6141 72 8976 8978 # SOLV-2849-TIP3-OH2-OT SOLV-2849-TIP3-H2-HT - 6142 72 8979 8980 # SOLV-2850-TIP3-OH2-OT SOLV-2850-TIP3-H1-HT - 6143 72 8979 8981 # SOLV-2850-TIP3-OH2-OT SOLV-2850-TIP3-H2-HT - 6144 72 8982 8983 # SOLV-2851-TIP3-OH2-OT SOLV-2851-TIP3-H1-HT - 6145 72 8982 8984 # SOLV-2851-TIP3-OH2-OT SOLV-2851-TIP3-H2-HT - 6146 72 8985 8986 # SOLV-2852-TIP3-OH2-OT SOLV-2852-TIP3-H1-HT - 6147 72 8985 8987 # SOLV-2852-TIP3-OH2-OT SOLV-2852-TIP3-H2-HT - 6148 72 8988 8989 # SOLV-2853-TIP3-OH2-OT SOLV-2853-TIP3-H1-HT - 6149 72 8988 8990 # SOLV-2853-TIP3-OH2-OT SOLV-2853-TIP3-H2-HT - 6150 72 8991 8992 # SOLV-2854-TIP3-OH2-OT SOLV-2854-TIP3-H1-HT - 6151 72 8991 8993 # SOLV-2854-TIP3-OH2-OT SOLV-2854-TIP3-H2-HT - 6152 72 8994 8995 # SOLV-2855-TIP3-OH2-OT SOLV-2855-TIP3-H1-HT - 6153 72 8994 8996 # SOLV-2855-TIP3-OH2-OT SOLV-2855-TIP3-H2-HT - 6154 72 8997 8998 # SOLV-2856-TIP3-OH2-OT SOLV-2856-TIP3-H1-HT - 6155 72 8997 8999 # SOLV-2856-TIP3-OH2-OT SOLV-2856-TIP3-H2-HT - 6156 72 9000 9001 # SOLV-2857-TIP3-OH2-OT SOLV-2857-TIP3-H1-HT - 6157 72 9000 9002 # SOLV-2857-TIP3-OH2-OT SOLV-2857-TIP3-H2-HT - 6158 72 9003 9004 # SOLV-2858-TIP3-OH2-OT SOLV-2858-TIP3-H1-HT - 6159 72 9003 9005 # SOLV-2858-TIP3-OH2-OT SOLV-2858-TIP3-H2-HT - 6160 72 9006 9007 # SOLV-2859-TIP3-OH2-OT SOLV-2859-TIP3-H1-HT - 6161 72 9006 9008 # SOLV-2859-TIP3-OH2-OT SOLV-2859-TIP3-H2-HT - 6162 72 9009 9010 # SOLV-2860-TIP3-OH2-OT SOLV-2860-TIP3-H1-HT - 6163 72 9009 9011 # SOLV-2860-TIP3-OH2-OT SOLV-2860-TIP3-H2-HT - 6164 72 9012 9013 # SOLV-2861-TIP3-OH2-OT SOLV-2861-TIP3-H1-HT - 6165 72 9012 9014 # SOLV-2861-TIP3-OH2-OT SOLV-2861-TIP3-H2-HT - 6166 72 9015 9016 # SOLV-2862-TIP3-OH2-OT SOLV-2862-TIP3-H1-HT - 6167 72 9015 9017 # SOLV-2862-TIP3-OH2-OT SOLV-2862-TIP3-H2-HT - 6168 72 9018 9019 # SOLV-2863-TIP3-OH2-OT SOLV-2863-TIP3-H1-HT - 6169 72 9018 9020 # SOLV-2863-TIP3-OH2-OT SOLV-2863-TIP3-H2-HT - 6170 72 9021 9022 # SOLV-2864-TIP3-OH2-OT SOLV-2864-TIP3-H1-HT - 6171 72 9021 9023 # SOLV-2864-TIP3-OH2-OT SOLV-2864-TIP3-H2-HT - 6172 72 9024 9025 # SOLV-2865-TIP3-OH2-OT SOLV-2865-TIP3-H1-HT - 6173 72 9024 9026 # SOLV-2865-TIP3-OH2-OT SOLV-2865-TIP3-H2-HT - 6174 72 9027 9028 # SOLV-2866-TIP3-OH2-OT SOLV-2866-TIP3-H1-HT - 6175 72 9027 9029 # SOLV-2866-TIP3-OH2-OT SOLV-2866-TIP3-H2-HT - 6176 72 9030 9031 # SOLV-2867-TIP3-OH2-OT SOLV-2867-TIP3-H1-HT - 6177 72 9030 9032 # SOLV-2867-TIP3-OH2-OT SOLV-2867-TIP3-H2-HT - 6178 72 9033 9034 # SOLV-2868-TIP3-OH2-OT SOLV-2868-TIP3-H1-HT - 6179 72 9033 9035 # SOLV-2868-TIP3-OH2-OT SOLV-2868-TIP3-H2-HT - 6180 72 9036 9037 # SOLV-2869-TIP3-OH2-OT SOLV-2869-TIP3-H1-HT - 6181 72 9036 9038 # SOLV-2869-TIP3-OH2-OT SOLV-2869-TIP3-H2-HT - 6182 72 9039 9040 # SOLV-2870-TIP3-OH2-OT SOLV-2870-TIP3-H1-HT - 6183 72 9039 9041 # SOLV-2870-TIP3-OH2-OT SOLV-2870-TIP3-H2-HT - 6184 72 9042 9043 # SOLV-2871-TIP3-OH2-OT SOLV-2871-TIP3-H1-HT - 6185 72 9042 9044 # SOLV-2871-TIP3-OH2-OT SOLV-2871-TIP3-H2-HT - 6186 72 9045 9046 # SOLV-2872-TIP3-OH2-OT SOLV-2872-TIP3-H1-HT - 6187 72 9045 9047 # SOLV-2872-TIP3-OH2-OT SOLV-2872-TIP3-H2-HT - 6188 72 9048 9049 # SOLV-2873-TIP3-OH2-OT SOLV-2873-TIP3-H1-HT - 6189 72 9048 9050 # SOLV-2873-TIP3-OH2-OT SOLV-2873-TIP3-H2-HT - 6190 72 9051 9052 # SOLV-2874-TIP3-OH2-OT SOLV-2874-TIP3-H1-HT - 6191 72 9051 9053 # SOLV-2874-TIP3-OH2-OT SOLV-2874-TIP3-H2-HT - 6192 72 9054 9055 # SOLV-2875-TIP3-OH2-OT SOLV-2875-TIP3-H1-HT - 6193 72 9054 9056 # SOLV-2875-TIP3-OH2-OT SOLV-2875-TIP3-H2-HT - 6194 72 9057 9058 # SOLV-2876-TIP3-OH2-OT SOLV-2876-TIP3-H1-HT - 6195 72 9057 9059 # SOLV-2876-TIP3-OH2-OT SOLV-2876-TIP3-H2-HT - 6196 72 9060 9061 # SOLV-2877-TIP3-OH2-OT SOLV-2877-TIP3-H1-HT - 6197 72 9060 9062 # SOLV-2877-TIP3-OH2-OT SOLV-2877-TIP3-H2-HT - 6198 72 9063 9064 # SOLV-2878-TIP3-OH2-OT SOLV-2878-TIP3-H1-HT - 6199 72 9063 9065 # SOLV-2878-TIP3-OH2-OT SOLV-2878-TIP3-H2-HT - 6200 72 9066 9067 # SOLV-2879-TIP3-OH2-OT SOLV-2879-TIP3-H1-HT - 6201 72 9066 9068 # SOLV-2879-TIP3-OH2-OT SOLV-2879-TIP3-H2-HT - 6202 72 9069 9070 # SOLV-2880-TIP3-OH2-OT SOLV-2880-TIP3-H1-HT - 6203 72 9069 9071 # SOLV-2880-TIP3-OH2-OT SOLV-2880-TIP3-H2-HT - 6204 72 9072 9073 # SOLV-2881-TIP3-OH2-OT SOLV-2881-TIP3-H1-HT - 6205 72 9072 9074 # SOLV-2881-TIP3-OH2-OT SOLV-2881-TIP3-H2-HT - 6206 72 9075 9076 # SOLV-2882-TIP3-OH2-OT SOLV-2882-TIP3-H1-HT - 6207 72 9075 9077 # SOLV-2882-TIP3-OH2-OT SOLV-2882-TIP3-H2-HT - 6208 72 9078 9079 # SOLV-2883-TIP3-OH2-OT SOLV-2883-TIP3-H1-HT - 6209 72 9078 9080 # SOLV-2883-TIP3-OH2-OT SOLV-2883-TIP3-H2-HT - 6210 72 9081 9082 # SOLV-2884-TIP3-OH2-OT SOLV-2884-TIP3-H1-HT - 6211 72 9081 9083 # SOLV-2884-TIP3-OH2-OT SOLV-2884-TIP3-H2-HT - 6212 72 9084 9085 # SOLV-2885-TIP3-OH2-OT SOLV-2885-TIP3-H1-HT - 6213 72 9084 9086 # SOLV-2885-TIP3-OH2-OT SOLV-2885-TIP3-H2-HT - 6214 72 9087 9088 # SOLV-2886-TIP3-OH2-OT SOLV-2886-TIP3-H1-HT - 6215 72 9087 9089 # SOLV-2886-TIP3-OH2-OT SOLV-2886-TIP3-H2-HT - 6216 72 9090 9091 # SOLV-2887-TIP3-OH2-OT SOLV-2887-TIP3-H1-HT - 6217 72 9090 9092 # SOLV-2887-TIP3-OH2-OT SOLV-2887-TIP3-H2-HT - 6218 72 9093 9094 # SOLV-2888-TIP3-OH2-OT SOLV-2888-TIP3-H1-HT - 6219 72 9093 9095 # SOLV-2888-TIP3-OH2-OT SOLV-2888-TIP3-H2-HT - 6220 72 9096 9097 # SOLV-2889-TIP3-OH2-OT SOLV-2889-TIP3-H1-HT - 6221 72 9096 9098 # SOLV-2889-TIP3-OH2-OT SOLV-2889-TIP3-H2-HT - 6222 72 9099 9100 # SOLV-2890-TIP3-OH2-OT SOLV-2890-TIP3-H1-HT - 6223 72 9099 9101 # SOLV-2890-TIP3-OH2-OT SOLV-2890-TIP3-H2-HT - 6224 72 9102 9103 # SOLV-2891-TIP3-OH2-OT SOLV-2891-TIP3-H1-HT - 6225 72 9102 9104 # SOLV-2891-TIP3-OH2-OT SOLV-2891-TIP3-H2-HT - 6226 72 9105 9106 # SOLV-2892-TIP3-OH2-OT SOLV-2892-TIP3-H1-HT - 6227 72 9105 9107 # SOLV-2892-TIP3-OH2-OT SOLV-2892-TIP3-H2-HT - 6228 72 9108 9109 # SOLV-2893-TIP3-OH2-OT SOLV-2893-TIP3-H1-HT - 6229 72 9108 9110 # SOLV-2893-TIP3-OH2-OT SOLV-2893-TIP3-H2-HT - 6230 72 9111 9112 # SOLV-2894-TIP3-OH2-OT SOLV-2894-TIP3-H1-HT - 6231 72 9111 9113 # SOLV-2894-TIP3-OH2-OT SOLV-2894-TIP3-H2-HT - 6232 72 9114 9115 # SOLV-2895-TIP3-OH2-OT SOLV-2895-TIP3-H1-HT - 6233 72 9114 9116 # SOLV-2895-TIP3-OH2-OT SOLV-2895-TIP3-H2-HT - 6234 72 9117 9118 # SOLV-2896-TIP3-OH2-OT SOLV-2896-TIP3-H1-HT - 6235 72 9117 9119 # SOLV-2896-TIP3-OH2-OT SOLV-2896-TIP3-H2-HT - 6236 72 9120 9121 # SOLV-2897-TIP3-OH2-OT SOLV-2897-TIP3-H1-HT - 6237 72 9120 9122 # SOLV-2897-TIP3-OH2-OT SOLV-2897-TIP3-H2-HT - 6238 72 9123 9124 # SOLV-2898-TIP3-OH2-OT SOLV-2898-TIP3-H1-HT - 6239 72 9123 9125 # SOLV-2898-TIP3-OH2-OT SOLV-2898-TIP3-H2-HT - 6240 72 9126 9127 # SOLV-2899-TIP3-OH2-OT SOLV-2899-TIP3-H1-HT - 6241 72 9126 9128 # SOLV-2899-TIP3-OH2-OT SOLV-2899-TIP3-H2-HT - 6242 72 9129 9130 # SOLV-2900-TIP3-OH2-OT SOLV-2900-TIP3-H1-HT - 6243 72 9129 9131 # SOLV-2900-TIP3-OH2-OT SOLV-2900-TIP3-H2-HT - 6244 72 9132 9133 # SOLV-2901-TIP3-OH2-OT SOLV-2901-TIP3-H1-HT - 6245 72 9132 9134 # SOLV-2901-TIP3-OH2-OT SOLV-2901-TIP3-H2-HT - 6246 72 9135 9136 # SOLV-2902-TIP3-OH2-OT SOLV-2902-TIP3-H1-HT - 6247 72 9135 9137 # SOLV-2902-TIP3-OH2-OT SOLV-2902-TIP3-H2-HT - 6248 72 9138 9139 # SOLV-2903-TIP3-OH2-OT SOLV-2903-TIP3-H1-HT - 6249 72 9138 9140 # SOLV-2903-TIP3-OH2-OT SOLV-2903-TIP3-H2-HT - 6250 72 9141 9142 # SOLV-2904-TIP3-OH2-OT SOLV-2904-TIP3-H1-HT - 6251 72 9141 9143 # SOLV-2904-TIP3-OH2-OT SOLV-2904-TIP3-H2-HT - 6252 72 9144 9145 # SOLV-2905-TIP3-OH2-OT SOLV-2905-TIP3-H1-HT - 6253 72 9144 9146 # SOLV-2905-TIP3-OH2-OT SOLV-2905-TIP3-H2-HT - 6254 72 9147 9148 # SOLV-2906-TIP3-OH2-OT SOLV-2906-TIP3-H1-HT - 6255 72 9147 9149 # SOLV-2906-TIP3-OH2-OT SOLV-2906-TIP3-H2-HT - 6256 72 9150 9151 # SOLV-2907-TIP3-OH2-OT SOLV-2907-TIP3-H1-HT - 6257 72 9150 9152 # SOLV-2907-TIP3-OH2-OT SOLV-2907-TIP3-H2-HT - 6258 72 9153 9154 # SOLV-2908-TIP3-OH2-OT SOLV-2908-TIP3-H1-HT - 6259 72 9153 9155 # SOLV-2908-TIP3-OH2-OT SOLV-2908-TIP3-H2-HT - 6260 72 9156 9157 # SOLV-2909-TIP3-OH2-OT SOLV-2909-TIP3-H1-HT - 6261 72 9156 9158 # SOLV-2909-TIP3-OH2-OT SOLV-2909-TIP3-H2-HT - 6262 72 9159 9160 # SOLV-2910-TIP3-OH2-OT SOLV-2910-TIP3-H1-HT - 6263 72 9159 9161 # SOLV-2910-TIP3-OH2-OT SOLV-2910-TIP3-H2-HT - 6264 72 9162 9163 # SOLV-2911-TIP3-OH2-OT SOLV-2911-TIP3-H1-HT - 6265 72 9162 9164 # SOLV-2911-TIP3-OH2-OT SOLV-2911-TIP3-H2-HT - 6266 72 9165 9166 # SOLV-2912-TIP3-OH2-OT SOLV-2912-TIP3-H1-HT - 6267 72 9165 9167 # SOLV-2912-TIP3-OH2-OT SOLV-2912-TIP3-H2-HT - 6268 72 9168 9169 # SOLV-2913-TIP3-OH2-OT SOLV-2913-TIP3-H1-HT - 6269 72 9168 9170 # SOLV-2913-TIP3-OH2-OT SOLV-2913-TIP3-H2-HT - 6270 72 9171 9172 # SOLV-2914-TIP3-OH2-OT SOLV-2914-TIP3-H1-HT - 6271 72 9171 9173 # SOLV-2914-TIP3-OH2-OT SOLV-2914-TIP3-H2-HT - 6272 72 9174 9175 # SOLV-2915-TIP3-OH2-OT SOLV-2915-TIP3-H1-HT - 6273 72 9174 9176 # SOLV-2915-TIP3-OH2-OT SOLV-2915-TIP3-H2-HT - 6274 72 9177 9178 # SOLV-2916-TIP3-OH2-OT SOLV-2916-TIP3-H1-HT - 6275 72 9177 9179 # SOLV-2916-TIP3-OH2-OT SOLV-2916-TIP3-H2-HT - 6276 72 9180 9181 # SOLV-2917-TIP3-OH2-OT SOLV-2917-TIP3-H1-HT - 6277 72 9180 9182 # SOLV-2917-TIP3-OH2-OT SOLV-2917-TIP3-H2-HT - 6278 72 9183 9184 # SOLV-2918-TIP3-OH2-OT SOLV-2918-TIP3-H1-HT - 6279 72 9183 9185 # SOLV-2918-TIP3-OH2-OT SOLV-2918-TIP3-H2-HT - 6280 72 9186 9187 # SOLV-2919-TIP3-OH2-OT SOLV-2919-TIP3-H1-HT - 6281 72 9186 9188 # SOLV-2919-TIP3-OH2-OT SOLV-2919-TIP3-H2-HT - 6282 72 9189 9190 # SOLV-2920-TIP3-OH2-OT SOLV-2920-TIP3-H1-HT - 6283 72 9189 9191 # SOLV-2920-TIP3-OH2-OT SOLV-2920-TIP3-H2-HT - 6284 72 9192 9193 # SOLV-2921-TIP3-OH2-OT SOLV-2921-TIP3-H1-HT - 6285 72 9192 9194 # SOLV-2921-TIP3-OH2-OT SOLV-2921-TIP3-H2-HT - 6286 72 9195 9196 # SOLV-2922-TIP3-OH2-OT SOLV-2922-TIP3-H1-HT - 6287 72 9195 9197 # SOLV-2922-TIP3-OH2-OT SOLV-2922-TIP3-H2-HT - 6288 72 9198 9199 # SOLV-2923-TIP3-OH2-OT SOLV-2923-TIP3-H1-HT - 6289 72 9198 9200 # SOLV-2923-TIP3-OH2-OT SOLV-2923-TIP3-H2-HT - 6290 72 9201 9202 # SOLV-2924-TIP3-OH2-OT SOLV-2924-TIP3-H1-HT - 6291 72 9201 9203 # SOLV-2924-TIP3-OH2-OT SOLV-2924-TIP3-H2-HT - 6292 72 9204 9205 # SOLV-2925-TIP3-OH2-OT SOLV-2925-TIP3-H1-HT - 6293 72 9204 9206 # SOLV-2925-TIP3-OH2-OT SOLV-2925-TIP3-H2-HT - 6294 72 9207 9208 # SOLV-2926-TIP3-OH2-OT SOLV-2926-TIP3-H1-HT - 6295 72 9207 9209 # SOLV-2926-TIP3-OH2-OT SOLV-2926-TIP3-H2-HT - 6296 72 9210 9211 # SOLV-2927-TIP3-OH2-OT SOLV-2927-TIP3-H1-HT - 6297 72 9210 9212 # SOLV-2927-TIP3-OH2-OT SOLV-2927-TIP3-H2-HT - 6298 72 9213 9214 # SOLV-2928-TIP3-OH2-OT SOLV-2928-TIP3-H1-HT - 6299 72 9213 9215 # SOLV-2928-TIP3-OH2-OT SOLV-2928-TIP3-H2-HT - 6300 72 9216 9217 # SOLV-2929-TIP3-OH2-OT SOLV-2929-TIP3-H1-HT - 6301 72 9216 9218 # SOLV-2929-TIP3-OH2-OT SOLV-2929-TIP3-H2-HT - 6302 72 9219 9220 # SOLV-2930-TIP3-OH2-OT SOLV-2930-TIP3-H1-HT - 6303 72 9219 9221 # SOLV-2930-TIP3-OH2-OT SOLV-2930-TIP3-H2-HT - 6304 72 9222 9223 # SOLV-2931-TIP3-OH2-OT SOLV-2931-TIP3-H1-HT - 6305 72 9222 9224 # SOLV-2931-TIP3-OH2-OT SOLV-2931-TIP3-H2-HT - 6306 72 9225 9226 # SOLV-2932-TIP3-OH2-OT SOLV-2932-TIP3-H1-HT - 6307 72 9225 9227 # SOLV-2932-TIP3-OH2-OT SOLV-2932-TIP3-H2-HT - 6308 72 9228 9229 # SOLV-2933-TIP3-OH2-OT SOLV-2933-TIP3-H1-HT - 6309 72 9228 9230 # SOLV-2933-TIP3-OH2-OT SOLV-2933-TIP3-H2-HT - 6310 72 9231 9232 # SOLV-2934-TIP3-OH2-OT SOLV-2934-TIP3-H1-HT - 6311 72 9231 9233 # SOLV-2934-TIP3-OH2-OT SOLV-2934-TIP3-H2-HT - 6312 72 9234 9235 # SOLV-2935-TIP3-OH2-OT SOLV-2935-TIP3-H1-HT - 6313 72 9234 9236 # SOLV-2935-TIP3-OH2-OT SOLV-2935-TIP3-H2-HT - 6314 72 9237 9238 # SOLV-2936-TIP3-OH2-OT SOLV-2936-TIP3-H1-HT - 6315 72 9237 9239 # SOLV-2936-TIP3-OH2-OT SOLV-2936-TIP3-H2-HT - 6316 72 9240 9241 # SOLV-2937-TIP3-OH2-OT SOLV-2937-TIP3-H1-HT - 6317 72 9240 9242 # SOLV-2937-TIP3-OH2-OT SOLV-2937-TIP3-H2-HT - 6318 72 9243 9244 # SOLV-2938-TIP3-OH2-OT SOLV-2938-TIP3-H1-HT - 6319 72 9243 9245 # SOLV-2938-TIP3-OH2-OT SOLV-2938-TIP3-H2-HT - 6320 72 9246 9247 # SOLV-2939-TIP3-OH2-OT SOLV-2939-TIP3-H1-HT - 6321 72 9246 9248 # SOLV-2939-TIP3-OH2-OT SOLV-2939-TIP3-H2-HT - 6322 72 9249 9250 # SOLV-2940-TIP3-OH2-OT SOLV-2940-TIP3-H1-HT - 6323 72 9249 9251 # SOLV-2940-TIP3-OH2-OT SOLV-2940-TIP3-H2-HT - 6324 72 9252 9253 # SOLV-2941-TIP3-OH2-OT SOLV-2941-TIP3-H1-HT - 6325 72 9252 9254 # SOLV-2941-TIP3-OH2-OT SOLV-2941-TIP3-H2-HT - 6326 72 9255 9256 # SOLV-2942-TIP3-OH2-OT SOLV-2942-TIP3-H1-HT - 6327 72 9255 9257 # SOLV-2942-TIP3-OH2-OT SOLV-2942-TIP3-H2-HT - 6328 72 9258 9259 # SOLV-2943-TIP3-OH2-OT SOLV-2943-TIP3-H1-HT - 6329 72 9258 9260 # SOLV-2943-TIP3-OH2-OT SOLV-2943-TIP3-H2-HT - 6330 72 9261 9262 # SOLV-2944-TIP3-OH2-OT SOLV-2944-TIP3-H1-HT - 6331 72 9261 9263 # SOLV-2944-TIP3-OH2-OT SOLV-2944-TIP3-H2-HT - 6332 72 9264 9265 # SOLV-2945-TIP3-OH2-OT SOLV-2945-TIP3-H1-HT - 6333 72 9264 9266 # SOLV-2945-TIP3-OH2-OT SOLV-2945-TIP3-H2-HT - 6334 72 9267 9268 # SOLV-2946-TIP3-OH2-OT SOLV-2946-TIP3-H1-HT - 6335 72 9267 9269 # SOLV-2946-TIP3-OH2-OT SOLV-2946-TIP3-H2-HT - 6336 72 9270 9271 # SOLV-2947-TIP3-OH2-OT SOLV-2947-TIP3-H1-HT - 6337 72 9270 9272 # SOLV-2947-TIP3-OH2-OT SOLV-2947-TIP3-H2-HT - 6338 72 9273 9274 # SOLV-2948-TIP3-OH2-OT SOLV-2948-TIP3-H1-HT - 6339 72 9273 9275 # SOLV-2948-TIP3-OH2-OT SOLV-2948-TIP3-H2-HT - 6340 72 9276 9277 # SOLV-2949-TIP3-OH2-OT SOLV-2949-TIP3-H1-HT - 6341 72 9276 9278 # SOLV-2949-TIP3-OH2-OT SOLV-2949-TIP3-H2-HT - 6342 72 9279 9280 # SOLV-2950-TIP3-OH2-OT SOLV-2950-TIP3-H1-HT - 6343 72 9279 9281 # SOLV-2950-TIP3-OH2-OT SOLV-2950-TIP3-H2-HT - 6344 72 9282 9283 # SOLV-2951-TIP3-OH2-OT SOLV-2951-TIP3-H1-HT - 6345 72 9282 9284 # SOLV-2951-TIP3-OH2-OT SOLV-2951-TIP3-H2-HT - 6346 72 9285 9286 # SOLV-2952-TIP3-OH2-OT SOLV-2952-TIP3-H1-HT - 6347 72 9285 9287 # SOLV-2952-TIP3-OH2-OT SOLV-2952-TIP3-H2-HT - 6348 72 9288 9289 # SOLV-2953-TIP3-OH2-OT SOLV-2953-TIP3-H1-HT - 6349 72 9288 9290 # SOLV-2953-TIP3-OH2-OT SOLV-2953-TIP3-H2-HT - 6350 72 9291 9292 # SOLV-2954-TIP3-OH2-OT SOLV-2954-TIP3-H1-HT - 6351 72 9291 9293 # SOLV-2954-TIP3-OH2-OT SOLV-2954-TIP3-H2-HT - 6352 72 9294 9295 # SOLV-2955-TIP3-OH2-OT SOLV-2955-TIP3-H1-HT - 6353 72 9294 9296 # SOLV-2955-TIP3-OH2-OT SOLV-2955-TIP3-H2-HT - 6354 72 9297 9298 # SOLV-2956-TIP3-OH2-OT SOLV-2956-TIP3-H1-HT - 6355 72 9297 9299 # SOLV-2956-TIP3-OH2-OT SOLV-2956-TIP3-H2-HT - 6356 72 9300 9301 # SOLV-2957-TIP3-OH2-OT SOLV-2957-TIP3-H1-HT - 6357 72 9300 9302 # SOLV-2957-TIP3-OH2-OT SOLV-2957-TIP3-H2-HT - 6358 72 9303 9304 # SOLV-2958-TIP3-OH2-OT SOLV-2958-TIP3-H1-HT - 6359 72 9303 9305 # SOLV-2958-TIP3-OH2-OT SOLV-2958-TIP3-H2-HT - 6360 72 9306 9307 # SOLV-2959-TIP3-OH2-OT SOLV-2959-TIP3-H1-HT - 6361 72 9306 9308 # SOLV-2959-TIP3-OH2-OT SOLV-2959-TIP3-H2-HT - 6362 72 9309 9310 # SOLV-2960-TIP3-OH2-OT SOLV-2960-TIP3-H1-HT - 6363 72 9309 9311 # SOLV-2960-TIP3-OH2-OT SOLV-2960-TIP3-H2-HT - 6364 72 9312 9313 # SOLV-2961-TIP3-OH2-OT SOLV-2961-TIP3-H1-HT - 6365 72 9312 9314 # SOLV-2961-TIP3-OH2-OT SOLV-2961-TIP3-H2-HT - 6366 72 9315 9316 # SOLV-2962-TIP3-OH2-OT SOLV-2962-TIP3-H1-HT - 6367 72 9315 9317 # SOLV-2962-TIP3-OH2-OT SOLV-2962-TIP3-H2-HT - 6368 72 9318 9319 # SOLV-2963-TIP3-OH2-OT SOLV-2963-TIP3-H1-HT - 6369 72 9318 9320 # SOLV-2963-TIP3-OH2-OT SOLV-2963-TIP3-H2-HT - 6370 72 9321 9322 # SOLV-2964-TIP3-OH2-OT SOLV-2964-TIP3-H1-HT - 6371 72 9321 9323 # SOLV-2964-TIP3-OH2-OT SOLV-2964-TIP3-H2-HT - 6372 72 9324 9325 # SOLV-2965-TIP3-OH2-OT SOLV-2965-TIP3-H1-HT - 6373 72 9324 9326 # SOLV-2965-TIP3-OH2-OT SOLV-2965-TIP3-H2-HT - 6374 72 9327 9328 # SOLV-2966-TIP3-OH2-OT SOLV-2966-TIP3-H1-HT - 6375 72 9327 9329 # SOLV-2966-TIP3-OH2-OT SOLV-2966-TIP3-H2-HT - 6376 72 9330 9331 # SOLV-2967-TIP3-OH2-OT SOLV-2967-TIP3-H1-HT - 6377 72 9330 9332 # SOLV-2967-TIP3-OH2-OT SOLV-2967-TIP3-H2-HT - 6378 72 9333 9334 # SOLV-2968-TIP3-OH2-OT SOLV-2968-TIP3-H1-HT - 6379 72 9333 9335 # SOLV-2968-TIP3-OH2-OT SOLV-2968-TIP3-H2-HT - 6380 72 9336 9337 # SOLV-2969-TIP3-OH2-OT SOLV-2969-TIP3-H1-HT - 6381 72 9336 9338 # SOLV-2969-TIP3-OH2-OT SOLV-2969-TIP3-H2-HT - 6382 72 9339 9340 # SOLV-2970-TIP3-OH2-OT SOLV-2970-TIP3-H1-HT - 6383 72 9339 9341 # SOLV-2970-TIP3-OH2-OT SOLV-2970-TIP3-H2-HT - 6384 72 9342 9343 # SOLV-2971-TIP3-OH2-OT SOLV-2971-TIP3-H1-HT - 6385 72 9342 9344 # SOLV-2971-TIP3-OH2-OT SOLV-2971-TIP3-H2-HT - 6386 72 9345 9346 # SOLV-2972-TIP3-OH2-OT SOLV-2972-TIP3-H1-HT - 6387 72 9345 9347 # SOLV-2972-TIP3-OH2-OT SOLV-2972-TIP3-H2-HT - 6388 72 9348 9349 # SOLV-2973-TIP3-OH2-OT SOLV-2973-TIP3-H1-HT - 6389 72 9348 9350 # SOLV-2973-TIP3-OH2-OT SOLV-2973-TIP3-H2-HT - 6390 72 9351 9352 # SOLV-2974-TIP3-OH2-OT SOLV-2974-TIP3-H1-HT - 6391 72 9351 9353 # SOLV-2974-TIP3-OH2-OT SOLV-2974-TIP3-H2-HT - 6392 72 9354 9355 # SOLV-2975-TIP3-OH2-OT SOLV-2975-TIP3-H1-HT - 6393 72 9354 9356 # SOLV-2975-TIP3-OH2-OT SOLV-2975-TIP3-H2-HT - 6394 72 9357 9358 # SOLV-2976-TIP3-OH2-OT SOLV-2976-TIP3-H1-HT - 6395 72 9357 9359 # SOLV-2976-TIP3-OH2-OT SOLV-2976-TIP3-H2-HT - 6396 72 9360 9361 # SOLV-2977-TIP3-OH2-OT SOLV-2977-TIP3-H1-HT - 6397 72 9360 9362 # SOLV-2977-TIP3-OH2-OT SOLV-2977-TIP3-H2-HT - 6398 72 9363 9364 # SOLV-2978-TIP3-OH2-OT SOLV-2978-TIP3-H1-HT - 6399 72 9363 9365 # SOLV-2978-TIP3-OH2-OT SOLV-2978-TIP3-H2-HT - 6400 72 9366 9367 # SOLV-2979-TIP3-OH2-OT SOLV-2979-TIP3-H1-HT - 6401 72 9366 9368 # SOLV-2979-TIP3-OH2-OT SOLV-2979-TIP3-H2-HT - 6402 72 9369 9370 # SOLV-2980-TIP3-OH2-OT SOLV-2980-TIP3-H1-HT - 6403 72 9369 9371 # SOLV-2980-TIP3-OH2-OT SOLV-2980-TIP3-H2-HT - 6404 72 9372 9373 # SOLV-2981-TIP3-OH2-OT SOLV-2981-TIP3-H1-HT - 6405 72 9372 9374 # SOLV-2981-TIP3-OH2-OT SOLV-2981-TIP3-H2-HT - 6406 72 9375 9376 # SOLV-2982-TIP3-OH2-OT SOLV-2982-TIP3-H1-HT - 6407 72 9375 9377 # SOLV-2982-TIP3-OH2-OT SOLV-2982-TIP3-H2-HT - 6408 72 9378 9379 # SOLV-2983-TIP3-OH2-OT SOLV-2983-TIP3-H1-HT - 6409 72 9378 9380 # SOLV-2983-TIP3-OH2-OT SOLV-2983-TIP3-H2-HT - 6410 72 9381 9382 # SOLV-2984-TIP3-OH2-OT SOLV-2984-TIP3-H1-HT - 6411 72 9381 9383 # SOLV-2984-TIP3-OH2-OT SOLV-2984-TIP3-H2-HT - 6412 72 9384 9385 # SOLV-2985-TIP3-OH2-OT SOLV-2985-TIP3-H1-HT - 6413 72 9384 9386 # SOLV-2985-TIP3-OH2-OT SOLV-2985-TIP3-H2-HT - 6414 72 9387 9388 # SOLV-2986-TIP3-OH2-OT SOLV-2986-TIP3-H1-HT - 6415 72 9387 9389 # SOLV-2986-TIP3-OH2-OT SOLV-2986-TIP3-H2-HT - 6416 72 9390 9391 # SOLV-2987-TIP3-OH2-OT SOLV-2987-TIP3-H1-HT - 6417 72 9390 9392 # SOLV-2987-TIP3-OH2-OT SOLV-2987-TIP3-H2-HT - 6418 72 9393 9394 # SOLV-2988-TIP3-OH2-OT SOLV-2988-TIP3-H1-HT - 6419 72 9393 9395 # SOLV-2988-TIP3-OH2-OT SOLV-2988-TIP3-H2-HT - 6420 72 9396 9397 # SOLV-2989-TIP3-OH2-OT SOLV-2989-TIP3-H1-HT - 6421 72 9396 9398 # SOLV-2989-TIP3-OH2-OT SOLV-2989-TIP3-H2-HT - 6422 72 9399 9400 # SOLV-2990-TIP3-OH2-OT SOLV-2990-TIP3-H1-HT - 6423 72 9399 9401 # SOLV-2990-TIP3-OH2-OT SOLV-2990-TIP3-H2-HT - 6424 72 9402 9403 # SOLV-2991-TIP3-OH2-OT SOLV-2991-TIP3-H1-HT - 6425 72 9402 9404 # SOLV-2991-TIP3-OH2-OT SOLV-2991-TIP3-H2-HT - 6426 72 9405 9406 # SOLV-2992-TIP3-OH2-OT SOLV-2992-TIP3-H1-HT - 6427 72 9405 9407 # SOLV-2992-TIP3-OH2-OT SOLV-2992-TIP3-H2-HT - 6428 72 9408 9409 # SOLV-2993-TIP3-OH2-OT SOLV-2993-TIP3-H1-HT - 6429 72 9408 9410 # SOLV-2993-TIP3-OH2-OT SOLV-2993-TIP3-H2-HT - 6430 72 9411 9412 # SOLV-2994-TIP3-OH2-OT SOLV-2994-TIP3-H1-HT - 6431 72 9411 9413 # SOLV-2994-TIP3-OH2-OT SOLV-2994-TIP3-H2-HT - 6432 72 9414 9415 # SOLV-2995-TIP3-OH2-OT SOLV-2995-TIP3-H1-HT - 6433 72 9414 9416 # SOLV-2995-TIP3-OH2-OT SOLV-2995-TIP3-H2-HT - 6434 72 9417 9418 # SOLV-2996-TIP3-OH2-OT SOLV-2996-TIP3-H1-HT - 6435 72 9417 9419 # SOLV-2996-TIP3-OH2-OT SOLV-2996-TIP3-H2-HT - 6436 72 9420 9421 # SOLV-2997-TIP3-OH2-OT SOLV-2997-TIP3-H1-HT - 6437 72 9420 9422 # SOLV-2997-TIP3-OH2-OT SOLV-2997-TIP3-H2-HT - 6438 72 9423 9424 # SOLV-2998-TIP3-OH2-OT SOLV-2998-TIP3-H1-HT - 6439 72 9423 9425 # SOLV-2998-TIP3-OH2-OT SOLV-2998-TIP3-H2-HT - 6440 72 9426 9427 # SOLV-2999-TIP3-OH2-OT SOLV-2999-TIP3-H1-HT - 6441 72 9426 9428 # SOLV-2999-TIP3-OH2-OT SOLV-2999-TIP3-H2-HT - 6442 72 9429 9430 # SOLV-3000-TIP3-OH2-OT SOLV-3000-TIP3-H1-HT - 6443 72 9429 9431 # SOLV-3000-TIP3-OH2-OT SOLV-3000-TIP3-H2-HT - 6444 72 9432 9433 # SOLV-3001-TIP3-OH2-OT SOLV-3001-TIP3-H1-HT - 6445 72 9432 9434 # SOLV-3001-TIP3-OH2-OT SOLV-3001-TIP3-H2-HT - 6446 72 9435 9436 # SOLV-3002-TIP3-OH2-OT SOLV-3002-TIP3-H1-HT - 6447 72 9435 9437 # SOLV-3002-TIP3-OH2-OT SOLV-3002-TIP3-H2-HT - 6448 72 9438 9439 # SOLV-3003-TIP3-OH2-OT SOLV-3003-TIP3-H1-HT - 6449 72 9438 9440 # SOLV-3003-TIP3-OH2-OT SOLV-3003-TIP3-H2-HT - 6450 72 9441 9442 # SOLV-3004-TIP3-OH2-OT SOLV-3004-TIP3-H1-HT - 6451 72 9441 9443 # SOLV-3004-TIP3-OH2-OT SOLV-3004-TIP3-H2-HT - 6452 72 9444 9445 # SOLV-3005-TIP3-OH2-OT SOLV-3005-TIP3-H1-HT - 6453 72 9444 9446 # SOLV-3005-TIP3-OH2-OT SOLV-3005-TIP3-H2-HT - 6454 72 9447 9448 # SOLV-3006-TIP3-OH2-OT SOLV-3006-TIP3-H1-HT - 6455 72 9447 9449 # SOLV-3006-TIP3-OH2-OT SOLV-3006-TIP3-H2-HT - 6456 72 9450 9451 # SOLV-3007-TIP3-OH2-OT SOLV-3007-TIP3-H1-HT - 6457 72 9450 9452 # SOLV-3007-TIP3-OH2-OT SOLV-3007-TIP3-H2-HT - 6458 72 9453 9454 # SOLV-3008-TIP3-OH2-OT SOLV-3008-TIP3-H1-HT - 6459 72 9453 9455 # SOLV-3008-TIP3-OH2-OT SOLV-3008-TIP3-H2-HT - 6460 72 9456 9457 # SOLV-3009-TIP3-OH2-OT SOLV-3009-TIP3-H1-HT - 6461 72 9456 9458 # SOLV-3009-TIP3-OH2-OT SOLV-3009-TIP3-H2-HT - 6462 72 9459 9460 # SOLV-3010-TIP3-OH2-OT SOLV-3010-TIP3-H1-HT - 6463 72 9459 9461 # SOLV-3010-TIP3-OH2-OT SOLV-3010-TIP3-H2-HT - 6464 72 9462 9463 # SOLV-3011-TIP3-OH2-OT SOLV-3011-TIP3-H1-HT - 6465 72 9462 9464 # SOLV-3011-TIP3-OH2-OT SOLV-3011-TIP3-H2-HT - 6466 72 9465 9466 # SOLV-3012-TIP3-OH2-OT SOLV-3012-TIP3-H1-HT - 6467 72 9465 9467 # SOLV-3012-TIP3-OH2-OT SOLV-3012-TIP3-H2-HT - 6468 72 9468 9469 # SOLV-3013-TIP3-OH2-OT SOLV-3013-TIP3-H1-HT - 6469 72 9468 9470 # SOLV-3013-TIP3-OH2-OT SOLV-3013-TIP3-H2-HT - 6470 72 9471 9472 # SOLV-3014-TIP3-OH2-OT SOLV-3014-TIP3-H1-HT - 6471 72 9471 9473 # SOLV-3014-TIP3-OH2-OT SOLV-3014-TIP3-H2-HT - 6472 72 9474 9475 # SOLV-3015-TIP3-OH2-OT SOLV-3015-TIP3-H1-HT - 6473 72 9474 9476 # SOLV-3015-TIP3-OH2-OT SOLV-3015-TIP3-H2-HT - 6474 72 9477 9478 # SOLV-3016-TIP3-OH2-OT SOLV-3016-TIP3-H1-HT - 6475 72 9477 9479 # SOLV-3016-TIP3-OH2-OT SOLV-3016-TIP3-H2-HT - 6476 72 9480 9481 # SOLV-3017-TIP3-OH2-OT SOLV-3017-TIP3-H1-HT - 6477 72 9480 9482 # SOLV-3017-TIP3-OH2-OT SOLV-3017-TIP3-H2-HT - 6478 72 9483 9484 # SOLV-3018-TIP3-OH2-OT SOLV-3018-TIP3-H1-HT - 6479 72 9483 9485 # SOLV-3018-TIP3-OH2-OT SOLV-3018-TIP3-H2-HT - 6480 72 9486 9487 # SOLV-3019-TIP3-OH2-OT SOLV-3019-TIP3-H1-HT - 6481 72 9486 9488 # SOLV-3019-TIP3-OH2-OT SOLV-3019-TIP3-H2-HT - 6482 72 9489 9490 # SOLV-3020-TIP3-OH2-OT SOLV-3020-TIP3-H1-HT - 6483 72 9489 9491 # SOLV-3020-TIP3-OH2-OT SOLV-3020-TIP3-H2-HT - 6484 72 9492 9493 # SOLV-3021-TIP3-OH2-OT SOLV-3021-TIP3-H1-HT - 6485 72 9492 9494 # SOLV-3021-TIP3-OH2-OT SOLV-3021-TIP3-H2-HT - 6486 72 9495 9496 # SOLV-3022-TIP3-OH2-OT SOLV-3022-TIP3-H1-HT - 6487 72 9495 9497 # SOLV-3022-TIP3-OH2-OT SOLV-3022-TIP3-H2-HT - 6488 72 9498 9499 # SOLV-3023-TIP3-OH2-OT SOLV-3023-TIP3-H1-HT - 6489 72 9498 9500 # SOLV-3023-TIP3-OH2-OT SOLV-3023-TIP3-H2-HT - 6490 72 9501 9502 # SOLV-3024-TIP3-OH2-OT SOLV-3024-TIP3-H1-HT - 6491 72 9501 9503 # SOLV-3024-TIP3-OH2-OT SOLV-3024-TIP3-H2-HT - 6492 72 9504 9505 # SOLV-3025-TIP3-OH2-OT SOLV-3025-TIP3-H1-HT - 6493 72 9504 9506 # SOLV-3025-TIP3-OH2-OT SOLV-3025-TIP3-H2-HT - 6494 72 9507 9508 # SOLV-3026-TIP3-OH2-OT SOLV-3026-TIP3-H1-HT - 6495 72 9507 9509 # SOLV-3026-TIP3-OH2-OT SOLV-3026-TIP3-H2-HT - 6496 72 9510 9511 # SOLV-3027-TIP3-OH2-OT SOLV-3027-TIP3-H1-HT - 6497 72 9510 9512 # SOLV-3027-TIP3-OH2-OT SOLV-3027-TIP3-H2-HT - 6498 72 9513 9514 # SOLV-3028-TIP3-OH2-OT SOLV-3028-TIP3-H1-HT - 6499 72 9513 9515 # SOLV-3028-TIP3-OH2-OT SOLV-3028-TIP3-H2-HT - 6500 72 9516 9517 # SOLV-3029-TIP3-OH2-OT SOLV-3029-TIP3-H1-HT - 6501 72 9516 9518 # SOLV-3029-TIP3-OH2-OT SOLV-3029-TIP3-H2-HT - 6502 72 9519 9520 # SOLV-3030-TIP3-OH2-OT SOLV-3030-TIP3-H1-HT - 6503 72 9519 9521 # SOLV-3030-TIP3-OH2-OT SOLV-3030-TIP3-H2-HT - 6504 72 9522 9523 # SOLV-3031-TIP3-OH2-OT SOLV-3031-TIP3-H1-HT - 6505 72 9522 9524 # SOLV-3031-TIP3-OH2-OT SOLV-3031-TIP3-H2-HT - 6506 72 9525 9526 # SOLV-3032-TIP3-OH2-OT SOLV-3032-TIP3-H1-HT - 6507 72 9525 9527 # SOLV-3032-TIP3-OH2-OT SOLV-3032-TIP3-H2-HT - 6508 72 9528 9529 # SOLV-3033-TIP3-OH2-OT SOLV-3033-TIP3-H1-HT - 6509 72 9528 9530 # SOLV-3033-TIP3-OH2-OT SOLV-3033-TIP3-H2-HT - 6510 72 9531 9532 # SOLV-3034-TIP3-OH2-OT SOLV-3034-TIP3-H1-HT - 6511 72 9531 9533 # SOLV-3034-TIP3-OH2-OT SOLV-3034-TIP3-H2-HT - 6512 72 9534 9535 # SOLV-3035-TIP3-OH2-OT SOLV-3035-TIP3-H1-HT - 6513 72 9534 9536 # SOLV-3035-TIP3-OH2-OT SOLV-3035-TIP3-H2-HT - 6514 72 9537 9538 # SOLV-3036-TIP3-OH2-OT SOLV-3036-TIP3-H1-HT - 6515 72 9537 9539 # SOLV-3036-TIP3-OH2-OT SOLV-3036-TIP3-H2-HT - 6516 72 9540 9541 # SOLV-3037-TIP3-OH2-OT SOLV-3037-TIP3-H1-HT - 6517 72 9540 9542 # SOLV-3037-TIP3-OH2-OT SOLV-3037-TIP3-H2-HT - 6518 72 9543 9544 # SOLV-3038-TIP3-OH2-OT SOLV-3038-TIP3-H1-HT - 6519 72 9543 9545 # SOLV-3038-TIP3-OH2-OT SOLV-3038-TIP3-H2-HT - 6520 72 9546 9547 # SOLV-3039-TIP3-OH2-OT SOLV-3039-TIP3-H1-HT - 6521 72 9546 9548 # SOLV-3039-TIP3-OH2-OT SOLV-3039-TIP3-H2-HT - 6522 72 9549 9550 # SOLV-3040-TIP3-OH2-OT SOLV-3040-TIP3-H1-HT - 6523 72 9549 9551 # SOLV-3040-TIP3-OH2-OT SOLV-3040-TIP3-H2-HT - 6524 72 9552 9553 # SOLV-3041-TIP3-OH2-OT SOLV-3041-TIP3-H1-HT - 6525 72 9552 9554 # SOLV-3041-TIP3-OH2-OT SOLV-3041-TIP3-H2-HT - 6526 72 9555 9556 # SOLV-3042-TIP3-OH2-OT SOLV-3042-TIP3-H1-HT - 6527 72 9555 9557 # SOLV-3042-TIP3-OH2-OT SOLV-3042-TIP3-H2-HT - 6528 72 9558 9559 # SOLV-3043-TIP3-OH2-OT SOLV-3043-TIP3-H1-HT - 6529 72 9558 9560 # SOLV-3043-TIP3-OH2-OT SOLV-3043-TIP3-H2-HT - 6530 72 9561 9562 # SOLV-3044-TIP3-OH2-OT SOLV-3044-TIP3-H1-HT - 6531 72 9561 9563 # SOLV-3044-TIP3-OH2-OT SOLV-3044-TIP3-H2-HT - 6532 72 9564 9565 # SOLV-3045-TIP3-OH2-OT SOLV-3045-TIP3-H1-HT - 6533 72 9564 9566 # SOLV-3045-TIP3-OH2-OT SOLV-3045-TIP3-H2-HT - 6534 72 9567 9568 # SOLV-3046-TIP3-OH2-OT SOLV-3046-TIP3-H1-HT - 6535 72 9567 9569 # SOLV-3046-TIP3-OH2-OT SOLV-3046-TIP3-H2-HT - 6536 72 9570 9571 # SOLV-3047-TIP3-OH2-OT SOLV-3047-TIP3-H1-HT - 6537 72 9570 9572 # SOLV-3047-TIP3-OH2-OT SOLV-3047-TIP3-H2-HT - 6538 72 9573 9574 # SOLV-3048-TIP3-OH2-OT SOLV-3048-TIP3-H1-HT - 6539 72 9573 9575 # SOLV-3048-TIP3-OH2-OT SOLV-3048-TIP3-H2-HT - 6540 72 9576 9577 # SOLV-3049-TIP3-OH2-OT SOLV-3049-TIP3-H1-HT - 6541 72 9576 9578 # SOLV-3049-TIP3-OH2-OT SOLV-3049-TIP3-H2-HT - 6542 72 9579 9580 # SOLV-3050-TIP3-OH2-OT SOLV-3050-TIP3-H1-HT - 6543 72 9579 9581 # SOLV-3050-TIP3-OH2-OT SOLV-3050-TIP3-H2-HT - 6544 72 9582 9583 # SOLV-3051-TIP3-OH2-OT SOLV-3051-TIP3-H1-HT - 6545 72 9582 9584 # SOLV-3051-TIP3-OH2-OT SOLV-3051-TIP3-H2-HT - 6546 72 9585 9586 # SOLV-3052-TIP3-OH2-OT SOLV-3052-TIP3-H1-HT - 6547 72 9585 9587 # SOLV-3052-TIP3-OH2-OT SOLV-3052-TIP3-H2-HT - 6548 72 9588 9589 # SOLV-3053-TIP3-OH2-OT SOLV-3053-TIP3-H1-HT - 6549 72 9588 9590 # SOLV-3053-TIP3-OH2-OT SOLV-3053-TIP3-H2-HT - 6550 72 9591 9592 # SOLV-3054-TIP3-OH2-OT SOLV-3054-TIP3-H1-HT - 6551 72 9591 9593 # SOLV-3054-TIP3-OH2-OT SOLV-3054-TIP3-H2-HT - 6552 72 9594 9595 # SOLV-3055-TIP3-OH2-OT SOLV-3055-TIP3-H1-HT - 6553 72 9594 9596 # SOLV-3055-TIP3-OH2-OT SOLV-3055-TIP3-H2-HT - 6554 72 9597 9598 # SOLV-3056-TIP3-OH2-OT SOLV-3056-TIP3-H1-HT - 6555 72 9597 9599 # SOLV-3056-TIP3-OH2-OT SOLV-3056-TIP3-H2-HT - 6556 72 9600 9601 # SOLV-3057-TIP3-OH2-OT SOLV-3057-TIP3-H1-HT - 6557 72 9600 9602 # SOLV-3057-TIP3-OH2-OT SOLV-3057-TIP3-H2-HT - 6558 72 9603 9604 # SOLV-3058-TIP3-OH2-OT SOLV-3058-TIP3-H1-HT - 6559 72 9603 9605 # SOLV-3058-TIP3-OH2-OT SOLV-3058-TIP3-H2-HT - 6560 72 9606 9607 # SOLV-3059-TIP3-OH2-OT SOLV-3059-TIP3-H1-HT - 6561 72 9606 9608 # SOLV-3059-TIP3-OH2-OT SOLV-3059-TIP3-H2-HT - 6562 72 9609 9610 # SOLV-3060-TIP3-OH2-OT SOLV-3060-TIP3-H1-HT - 6563 72 9609 9611 # SOLV-3060-TIP3-OH2-OT SOLV-3060-TIP3-H2-HT - 6564 72 9612 9613 # SOLV-3061-TIP3-OH2-OT SOLV-3061-TIP3-H1-HT - 6565 72 9612 9614 # SOLV-3061-TIP3-OH2-OT SOLV-3061-TIP3-H2-HT - 6566 72 9615 9616 # SOLV-3062-TIP3-OH2-OT SOLV-3062-TIP3-H1-HT - 6567 72 9615 9617 # SOLV-3062-TIP3-OH2-OT SOLV-3062-TIP3-H2-HT - 6568 72 9618 9619 # SOLV-3063-TIP3-OH2-OT SOLV-3063-TIP3-H1-HT - 6569 72 9618 9620 # SOLV-3063-TIP3-OH2-OT SOLV-3063-TIP3-H2-HT - 6570 72 9621 9622 # SOLV-3064-TIP3-OH2-OT SOLV-3064-TIP3-H1-HT - 6571 72 9621 9623 # SOLV-3064-TIP3-OH2-OT SOLV-3064-TIP3-H2-HT - 6572 72 9624 9625 # SOLV-3065-TIP3-OH2-OT SOLV-3065-TIP3-H1-HT - 6573 72 9624 9626 # SOLV-3065-TIP3-OH2-OT SOLV-3065-TIP3-H2-HT - 6574 72 9627 9628 # SOLV-3066-TIP3-OH2-OT SOLV-3066-TIP3-H1-HT - 6575 72 9627 9629 # SOLV-3066-TIP3-OH2-OT SOLV-3066-TIP3-H2-HT - 6576 72 9630 9631 # SOLV-3067-TIP3-OH2-OT SOLV-3067-TIP3-H1-HT - 6577 72 9630 9632 # SOLV-3067-TIP3-OH2-OT SOLV-3067-TIP3-H2-HT - 6578 72 9633 9634 # SOLV-3068-TIP3-OH2-OT SOLV-3068-TIP3-H1-HT - 6579 72 9633 9635 # SOLV-3068-TIP3-OH2-OT SOLV-3068-TIP3-H2-HT - 6580 72 9636 9637 # SOLV-3069-TIP3-OH2-OT SOLV-3069-TIP3-H1-HT - 6581 72 9636 9638 # SOLV-3069-TIP3-OH2-OT SOLV-3069-TIP3-H2-HT - 6582 72 9639 9640 # SOLV-3070-TIP3-OH2-OT SOLV-3070-TIP3-H1-HT - 6583 72 9639 9641 # SOLV-3070-TIP3-OH2-OT SOLV-3070-TIP3-H2-HT - 6584 72 9642 9643 # SOLV-3071-TIP3-OH2-OT SOLV-3071-TIP3-H1-HT - 6585 72 9642 9644 # SOLV-3071-TIP3-OH2-OT SOLV-3071-TIP3-H2-HT - 6586 72 9645 9646 # SOLV-3072-TIP3-OH2-OT SOLV-3072-TIP3-H1-HT - 6587 72 9645 9647 # SOLV-3072-TIP3-OH2-OT SOLV-3072-TIP3-H2-HT - 6588 72 9648 9649 # SOLV-3073-TIP3-OH2-OT SOLV-3073-TIP3-H1-HT - 6589 72 9648 9650 # SOLV-3073-TIP3-OH2-OT SOLV-3073-TIP3-H2-HT - 6590 72 9651 9652 # SOLV-3074-TIP3-OH2-OT SOLV-3074-TIP3-H1-HT - 6591 72 9651 9653 # SOLV-3074-TIP3-OH2-OT SOLV-3074-TIP3-H2-HT - 6592 72 9654 9655 # SOLV-3075-TIP3-OH2-OT SOLV-3075-TIP3-H1-HT - 6593 72 9654 9656 # SOLV-3075-TIP3-OH2-OT SOLV-3075-TIP3-H2-HT - 6594 72 9657 9658 # SOLV-3076-TIP3-OH2-OT SOLV-3076-TIP3-H1-HT - 6595 72 9657 9659 # SOLV-3076-TIP3-OH2-OT SOLV-3076-TIP3-H2-HT - 6596 72 9660 9661 # SOLV-3077-TIP3-OH2-OT SOLV-3077-TIP3-H1-HT - 6597 72 9660 9662 # SOLV-3077-TIP3-OH2-OT SOLV-3077-TIP3-H2-HT - 6598 72 9663 9664 # SOLV-3078-TIP3-OH2-OT SOLV-3078-TIP3-H1-HT - 6599 72 9663 9665 # SOLV-3078-TIP3-OH2-OT SOLV-3078-TIP3-H2-HT - 6600 72 9666 9667 # SOLV-3079-TIP3-OH2-OT SOLV-3079-TIP3-H1-HT - 6601 72 9666 9668 # SOLV-3079-TIP3-OH2-OT SOLV-3079-TIP3-H2-HT - 6602 72 9669 9670 # SOLV-3080-TIP3-OH2-OT SOLV-3080-TIP3-H1-HT - 6603 72 9669 9671 # SOLV-3080-TIP3-OH2-OT SOLV-3080-TIP3-H2-HT - 6604 72 9672 9673 # SOLV-3081-TIP3-OH2-OT SOLV-3081-TIP3-H1-HT - 6605 72 9672 9674 # SOLV-3081-TIP3-OH2-OT SOLV-3081-TIP3-H2-HT - 6606 72 9675 9676 # SOLV-3082-TIP3-OH2-OT SOLV-3082-TIP3-H1-HT - 6607 72 9675 9677 # SOLV-3082-TIP3-OH2-OT SOLV-3082-TIP3-H2-HT - 6608 72 9678 9679 # SOLV-3083-TIP3-OH2-OT SOLV-3083-TIP3-H1-HT - 6609 72 9678 9680 # SOLV-3083-TIP3-OH2-OT SOLV-3083-TIP3-H2-HT - 6610 72 9681 9682 # SOLV-3084-TIP3-OH2-OT SOLV-3084-TIP3-H1-HT - 6611 72 9681 9683 # SOLV-3084-TIP3-OH2-OT SOLV-3084-TIP3-H2-HT - 6612 72 9684 9685 # SOLV-3085-TIP3-OH2-OT SOLV-3085-TIP3-H1-HT - 6613 72 9684 9686 # SOLV-3085-TIP3-OH2-OT SOLV-3085-TIP3-H2-HT - 6614 72 9687 9688 # SOLV-3086-TIP3-OH2-OT SOLV-3086-TIP3-H1-HT - 6615 72 9687 9689 # SOLV-3086-TIP3-OH2-OT SOLV-3086-TIP3-H2-HT - 6616 72 9690 9691 # SOLV-3087-TIP3-OH2-OT SOLV-3087-TIP3-H1-HT - 6617 72 9690 9692 # SOLV-3087-TIP3-OH2-OT SOLV-3087-TIP3-H2-HT - 6618 72 9693 9694 # SOLV-3088-TIP3-OH2-OT SOLV-3088-TIP3-H1-HT - 6619 72 9693 9695 # SOLV-3088-TIP3-OH2-OT SOLV-3088-TIP3-H2-HT - 6620 72 9696 9697 # SOLV-3089-TIP3-OH2-OT SOLV-3089-TIP3-H1-HT - 6621 72 9696 9698 # SOLV-3089-TIP3-OH2-OT SOLV-3089-TIP3-H2-HT - 6622 72 9699 9700 # SOLV-3090-TIP3-OH2-OT SOLV-3090-TIP3-H1-HT - 6623 72 9699 9701 # SOLV-3090-TIP3-OH2-OT SOLV-3090-TIP3-H2-HT - 6624 72 9702 9703 # SOLV-3091-TIP3-OH2-OT SOLV-3091-TIP3-H1-HT - 6625 72 9702 9704 # SOLV-3091-TIP3-OH2-OT SOLV-3091-TIP3-H2-HT - 6626 72 9705 9706 # SOLV-3092-TIP3-OH2-OT SOLV-3092-TIP3-H1-HT - 6627 72 9705 9707 # SOLV-3092-TIP3-OH2-OT SOLV-3092-TIP3-H2-HT - 6628 72 9708 9709 # SOLV-3093-TIP3-OH2-OT SOLV-3093-TIP3-H1-HT - 6629 72 9708 9710 # SOLV-3093-TIP3-OH2-OT SOLV-3093-TIP3-H2-HT - 6630 72 9711 9712 # SOLV-3094-TIP3-OH2-OT SOLV-3094-TIP3-H1-HT - 6631 72 9711 9713 # SOLV-3094-TIP3-OH2-OT SOLV-3094-TIP3-H2-HT - 6632 72 9714 9715 # SOLV-3095-TIP3-OH2-OT SOLV-3095-TIP3-H1-HT - 6633 72 9714 9716 # SOLV-3095-TIP3-OH2-OT SOLV-3095-TIP3-H2-HT - 6634 72 9717 9718 # SOLV-3096-TIP3-OH2-OT SOLV-3096-TIP3-H1-HT - 6635 72 9717 9719 # SOLV-3096-TIP3-OH2-OT SOLV-3096-TIP3-H2-HT - 6636 72 9720 9721 # SOLV-3097-TIP3-OH2-OT SOLV-3097-TIP3-H1-HT - 6637 72 9720 9722 # SOLV-3097-TIP3-OH2-OT SOLV-3097-TIP3-H2-HT - 6638 72 9723 9724 # SOLV-3098-TIP3-OH2-OT SOLV-3098-TIP3-H1-HT - 6639 72 9723 9725 # SOLV-3098-TIP3-OH2-OT SOLV-3098-TIP3-H2-HT - 6640 72 9726 9727 # SOLV-3099-TIP3-OH2-OT SOLV-3099-TIP3-H1-HT - 6641 72 9726 9728 # SOLV-3099-TIP3-OH2-OT SOLV-3099-TIP3-H2-HT - 6642 72 9729 9730 # SOLV-3100-TIP3-OH2-OT SOLV-3100-TIP3-H1-HT - 6643 72 9729 9731 # SOLV-3100-TIP3-OH2-OT SOLV-3100-TIP3-H2-HT - 6644 72 9732 9733 # SOLV-3101-TIP3-OH2-OT SOLV-3101-TIP3-H1-HT - 6645 72 9732 9734 # SOLV-3101-TIP3-OH2-OT SOLV-3101-TIP3-H2-HT - 6646 72 9735 9736 # SOLV-3102-TIP3-OH2-OT SOLV-3102-TIP3-H1-HT - 6647 72 9735 9737 # SOLV-3102-TIP3-OH2-OT SOLV-3102-TIP3-H2-HT - 6648 72 9738 9739 # SOLV-3103-TIP3-OH2-OT SOLV-3103-TIP3-H1-HT - 6649 72 9738 9740 # SOLV-3103-TIP3-OH2-OT SOLV-3103-TIP3-H2-HT - 6650 72 9741 9742 # SOLV-3104-TIP3-OH2-OT SOLV-3104-TIP3-H1-HT - 6651 72 9741 9743 # SOLV-3104-TIP3-OH2-OT SOLV-3104-TIP3-H2-HT - 6652 72 9744 9745 # SOLV-3105-TIP3-OH2-OT SOLV-3105-TIP3-H1-HT - 6653 72 9744 9746 # SOLV-3105-TIP3-OH2-OT SOLV-3105-TIP3-H2-HT - 6654 72 9747 9748 # SOLV-3106-TIP3-OH2-OT SOLV-3106-TIP3-H1-HT - 6655 72 9747 9749 # SOLV-3106-TIP3-OH2-OT SOLV-3106-TIP3-H2-HT - 6656 72 9750 9751 # SOLV-3107-TIP3-OH2-OT SOLV-3107-TIP3-H1-HT - 6657 72 9750 9752 # SOLV-3107-TIP3-OH2-OT SOLV-3107-TIP3-H2-HT - 6658 72 9753 9754 # SOLV-3108-TIP3-OH2-OT SOLV-3108-TIP3-H1-HT - 6659 72 9753 9755 # SOLV-3108-TIP3-OH2-OT SOLV-3108-TIP3-H2-HT - 6660 72 9756 9757 # SOLV-3109-TIP3-OH2-OT SOLV-3109-TIP3-H1-HT - 6661 72 9756 9758 # SOLV-3109-TIP3-OH2-OT SOLV-3109-TIP3-H2-HT - 6662 72 9759 9760 # SOLV-3110-TIP3-OH2-OT SOLV-3110-TIP3-H1-HT - 6663 72 9759 9761 # SOLV-3110-TIP3-OH2-OT SOLV-3110-TIP3-H2-HT - 6664 72 9762 9763 # SOLV-3111-TIP3-OH2-OT SOLV-3111-TIP3-H1-HT - 6665 72 9762 9764 # SOLV-3111-TIP3-OH2-OT SOLV-3111-TIP3-H2-HT - 6666 72 9765 9766 # SOLV-3112-TIP3-OH2-OT SOLV-3112-TIP3-H1-HT - 6667 72 9765 9767 # SOLV-3112-TIP3-OH2-OT SOLV-3112-TIP3-H2-HT - 6668 72 9768 9769 # SOLV-3113-TIP3-OH2-OT SOLV-3113-TIP3-H1-HT - 6669 72 9768 9770 # SOLV-3113-TIP3-OH2-OT SOLV-3113-TIP3-H2-HT - 6670 72 9771 9772 # SOLV-3114-TIP3-OH2-OT SOLV-3114-TIP3-H1-HT - 6671 72 9771 9773 # SOLV-3114-TIP3-OH2-OT SOLV-3114-TIP3-H2-HT - 6672 72 9774 9775 # SOLV-3115-TIP3-OH2-OT SOLV-3115-TIP3-H1-HT - 6673 72 9774 9776 # SOLV-3115-TIP3-OH2-OT SOLV-3115-TIP3-H2-HT - 6674 72 9777 9778 # SOLV-3116-TIP3-OH2-OT SOLV-3116-TIP3-H1-HT - 6675 72 9777 9779 # SOLV-3116-TIP3-OH2-OT SOLV-3116-TIP3-H2-HT - 6676 72 9780 9781 # SOLV-3117-TIP3-OH2-OT SOLV-3117-TIP3-H1-HT - 6677 72 9780 9782 # SOLV-3117-TIP3-OH2-OT SOLV-3117-TIP3-H2-HT - 6678 72 9783 9784 # SOLV-3118-TIP3-OH2-OT SOLV-3118-TIP3-H1-HT - 6679 72 9783 9785 # SOLV-3118-TIP3-OH2-OT SOLV-3118-TIP3-H2-HT - 6680 72 9786 9787 # SOLV-3119-TIP3-OH2-OT SOLV-3119-TIP3-H1-HT - 6681 72 9786 9788 # SOLV-3119-TIP3-OH2-OT SOLV-3119-TIP3-H2-HT - 6682 72 9789 9790 # SOLV-3120-TIP3-OH2-OT SOLV-3120-TIP3-H1-HT - 6683 72 9789 9791 # SOLV-3120-TIP3-OH2-OT SOLV-3120-TIP3-H2-HT - 6684 72 9792 9793 # SOLV-3121-TIP3-OH2-OT SOLV-3121-TIP3-H1-HT - 6685 72 9792 9794 # SOLV-3121-TIP3-OH2-OT SOLV-3121-TIP3-H2-HT - 6686 72 9795 9796 # SOLV-3122-TIP3-OH2-OT SOLV-3122-TIP3-H1-HT - 6687 72 9795 9797 # SOLV-3122-TIP3-OH2-OT SOLV-3122-TIP3-H2-HT - 6688 72 9798 9799 # SOLV-3123-TIP3-OH2-OT SOLV-3123-TIP3-H1-HT - 6689 72 9798 9800 # SOLV-3123-TIP3-OH2-OT SOLV-3123-TIP3-H2-HT - 6690 72 9801 9802 # SOLV-3124-TIP3-OH2-OT SOLV-3124-TIP3-H1-HT - 6691 72 9801 9803 # SOLV-3124-TIP3-OH2-OT SOLV-3124-TIP3-H2-HT - 6692 72 9804 9805 # SOLV-3125-TIP3-OH2-OT SOLV-3125-TIP3-H1-HT - 6693 72 9804 9806 # SOLV-3125-TIP3-OH2-OT SOLV-3125-TIP3-H2-HT - 6694 72 9807 9808 # SOLV-3126-TIP3-OH2-OT SOLV-3126-TIP3-H1-HT - 6695 72 9807 9809 # SOLV-3126-TIP3-OH2-OT SOLV-3126-TIP3-H2-HT - 6696 72 9810 9811 # SOLV-3127-TIP3-OH2-OT SOLV-3127-TIP3-H1-HT - 6697 72 9810 9812 # SOLV-3127-TIP3-OH2-OT SOLV-3127-TIP3-H2-HT - 6698 72 9813 9814 # SOLV-3128-TIP3-OH2-OT SOLV-3128-TIP3-H1-HT - 6699 72 9813 9815 # SOLV-3128-TIP3-OH2-OT SOLV-3128-TIP3-H2-HT - 6700 72 9816 9817 # SOLV-3129-TIP3-OH2-OT SOLV-3129-TIP3-H1-HT - 6701 72 9816 9818 # SOLV-3129-TIP3-OH2-OT SOLV-3129-TIP3-H2-HT - 6702 72 9819 9820 # SOLV-3130-TIP3-OH2-OT SOLV-3130-TIP3-H1-HT - 6703 72 9819 9821 # SOLV-3130-TIP3-OH2-OT SOLV-3130-TIP3-H2-HT - 6704 72 9822 9823 # SOLV-3131-TIP3-OH2-OT SOLV-3131-TIP3-H1-HT - 6705 72 9822 9824 # SOLV-3131-TIP3-OH2-OT SOLV-3131-TIP3-H2-HT - 6706 72 9825 9826 # SOLV-3132-TIP3-OH2-OT SOLV-3132-TIP3-H1-HT - 6707 72 9825 9827 # SOLV-3132-TIP3-OH2-OT SOLV-3132-TIP3-H2-HT - 6708 72 9828 9829 # SOLV-3133-TIP3-OH2-OT SOLV-3133-TIP3-H1-HT - 6709 72 9828 9830 # SOLV-3133-TIP3-OH2-OT SOLV-3133-TIP3-H2-HT - 6710 72 9831 9832 # SOLV-3134-TIP3-OH2-OT SOLV-3134-TIP3-H1-HT - 6711 72 9831 9833 # SOLV-3134-TIP3-OH2-OT SOLV-3134-TIP3-H2-HT - 6712 72 9834 9835 # SOLV-3135-TIP3-OH2-OT SOLV-3135-TIP3-H1-HT - 6713 72 9834 9836 # SOLV-3135-TIP3-OH2-OT SOLV-3135-TIP3-H2-HT - 6714 72 9837 9838 # SOLV-3136-TIP3-OH2-OT SOLV-3136-TIP3-H1-HT - 6715 72 9837 9839 # SOLV-3136-TIP3-OH2-OT SOLV-3136-TIP3-H2-HT - 6716 72 9840 9841 # SOLV-3137-TIP3-OH2-OT SOLV-3137-TIP3-H1-HT - 6717 72 9840 9842 # SOLV-3137-TIP3-OH2-OT SOLV-3137-TIP3-H2-HT - 6718 72 9843 9844 # SOLV-3138-TIP3-OH2-OT SOLV-3138-TIP3-H1-HT - 6719 72 9843 9845 # SOLV-3138-TIP3-OH2-OT SOLV-3138-TIP3-H2-HT - 6720 72 9846 9847 # SOLV-3139-TIP3-OH2-OT SOLV-3139-TIP3-H1-HT - 6721 72 9846 9848 # SOLV-3139-TIP3-OH2-OT SOLV-3139-TIP3-H2-HT - 6722 72 9849 9850 # SOLV-3140-TIP3-OH2-OT SOLV-3140-TIP3-H1-HT - 6723 72 9849 9851 # SOLV-3140-TIP3-OH2-OT SOLV-3140-TIP3-H2-HT - 6724 72 9852 9853 # SOLV-3141-TIP3-OH2-OT SOLV-3141-TIP3-H1-HT - 6725 72 9852 9854 # SOLV-3141-TIP3-OH2-OT SOLV-3141-TIP3-H2-HT - 6726 72 9855 9856 # SOLV-3142-TIP3-OH2-OT SOLV-3142-TIP3-H1-HT - 6727 72 9855 9857 # SOLV-3142-TIP3-OH2-OT SOLV-3142-TIP3-H2-HT - 6728 72 9858 9859 # SOLV-3143-TIP3-OH2-OT SOLV-3143-TIP3-H1-HT - 6729 72 9858 9860 # SOLV-3143-TIP3-OH2-OT SOLV-3143-TIP3-H2-HT - 6730 72 9861 9862 # SOLV-3144-TIP3-OH2-OT SOLV-3144-TIP3-H1-HT - 6731 72 9861 9863 # SOLV-3144-TIP3-OH2-OT SOLV-3144-TIP3-H2-HT - 6732 72 9864 9865 # SOLV-3145-TIP3-OH2-OT SOLV-3145-TIP3-H1-HT - 6733 72 9864 9866 # SOLV-3145-TIP3-OH2-OT SOLV-3145-TIP3-H2-HT - 6734 72 9867 9868 # SOLV-3146-TIP3-OH2-OT SOLV-3146-TIP3-H1-HT - 6735 72 9867 9869 # SOLV-3146-TIP3-OH2-OT SOLV-3146-TIP3-H2-HT - 6736 72 9870 9871 # SOLV-3147-TIP3-OH2-OT SOLV-3147-TIP3-H1-HT - 6737 72 9870 9872 # SOLV-3147-TIP3-OH2-OT SOLV-3147-TIP3-H2-HT - 6738 72 9873 9874 # SOLV-3148-TIP3-OH2-OT SOLV-3148-TIP3-H1-HT - 6739 72 9873 9875 # SOLV-3148-TIP3-OH2-OT SOLV-3148-TIP3-H2-HT - 6740 72 9876 9877 # SOLV-3149-TIP3-OH2-OT SOLV-3149-TIP3-H1-HT - 6741 72 9876 9878 # SOLV-3149-TIP3-OH2-OT SOLV-3149-TIP3-H2-HT - 6742 72 9879 9880 # SOLV-3150-TIP3-OH2-OT SOLV-3150-TIP3-H1-HT - 6743 72 9879 9881 # SOLV-3150-TIP3-OH2-OT SOLV-3150-TIP3-H2-HT - 6744 72 9882 9883 # SOLV-3151-TIP3-OH2-OT SOLV-3151-TIP3-H1-HT - 6745 72 9882 9884 # SOLV-3151-TIP3-OH2-OT SOLV-3151-TIP3-H2-HT - 6746 72 9885 9886 # SOLV-3152-TIP3-OH2-OT SOLV-3152-TIP3-H1-HT - 6747 72 9885 9887 # SOLV-3152-TIP3-OH2-OT SOLV-3152-TIP3-H2-HT - 6748 72 9888 9889 # SOLV-3153-TIP3-OH2-OT SOLV-3153-TIP3-H1-HT - 6749 72 9888 9890 # SOLV-3153-TIP3-OH2-OT SOLV-3153-TIP3-H2-HT - 6750 72 9891 9892 # SOLV-3154-TIP3-OH2-OT SOLV-3154-TIP3-H1-HT - 6751 72 9891 9893 # SOLV-3154-TIP3-OH2-OT SOLV-3154-TIP3-H2-HT - 6752 72 9894 9895 # SOLV-3155-TIP3-OH2-OT SOLV-3155-TIP3-H1-HT - 6753 72 9894 9896 # SOLV-3155-TIP3-OH2-OT SOLV-3155-TIP3-H2-HT - 6754 72 9897 9898 # SOLV-3156-TIP3-OH2-OT SOLV-3156-TIP3-H1-HT - 6755 72 9897 9899 # SOLV-3156-TIP3-OH2-OT SOLV-3156-TIP3-H2-HT - 6756 72 9900 9901 # SOLV-3157-TIP3-OH2-OT SOLV-3157-TIP3-H1-HT - 6757 72 9900 9902 # SOLV-3157-TIP3-OH2-OT SOLV-3157-TIP3-H2-HT - 6758 72 9903 9904 # SOLV-3158-TIP3-OH2-OT SOLV-3158-TIP3-H1-HT - 6759 72 9903 9905 # SOLV-3158-TIP3-OH2-OT SOLV-3158-TIP3-H2-HT - 6760 72 9906 9907 # SOLV-3159-TIP3-OH2-OT SOLV-3159-TIP3-H1-HT - 6761 72 9906 9908 # SOLV-3159-TIP3-OH2-OT SOLV-3159-TIP3-H2-HT - 6762 72 9909 9910 # SOLV-3160-TIP3-OH2-OT SOLV-3160-TIP3-H1-HT - 6763 72 9909 9911 # SOLV-3160-TIP3-OH2-OT SOLV-3160-TIP3-H2-HT - 6764 72 9912 9913 # SOLV-3161-TIP3-OH2-OT SOLV-3161-TIP3-H1-HT - 6765 72 9912 9914 # SOLV-3161-TIP3-OH2-OT SOLV-3161-TIP3-H2-HT - 6766 72 9915 9916 # SOLV-3162-TIP3-OH2-OT SOLV-3162-TIP3-H1-HT - 6767 72 9915 9917 # SOLV-3162-TIP3-OH2-OT SOLV-3162-TIP3-H2-HT - 6768 72 9918 9919 # SOLV-3163-TIP3-OH2-OT SOLV-3163-TIP3-H1-HT - 6769 72 9918 9920 # SOLV-3163-TIP3-OH2-OT SOLV-3163-TIP3-H2-HT - 6770 72 9921 9922 # SOLV-3164-TIP3-OH2-OT SOLV-3164-TIP3-H1-HT - 6771 72 9921 9923 # SOLV-3164-TIP3-OH2-OT SOLV-3164-TIP3-H2-HT - 6772 72 9924 9925 # SOLV-3165-TIP3-OH2-OT SOLV-3165-TIP3-H1-HT - 6773 72 9924 9926 # SOLV-3165-TIP3-OH2-OT SOLV-3165-TIP3-H2-HT - 6774 72 9927 9928 # SOLV-3166-TIP3-OH2-OT SOLV-3166-TIP3-H1-HT - 6775 72 9927 9929 # SOLV-3166-TIP3-OH2-OT SOLV-3166-TIP3-H2-HT - 6776 72 9930 9931 # SOLV-3167-TIP3-OH2-OT SOLV-3167-TIP3-H1-HT - 6777 72 9930 9932 # SOLV-3167-TIP3-OH2-OT SOLV-3167-TIP3-H2-HT - 6778 72 9933 9934 # SOLV-3168-TIP3-OH2-OT SOLV-3168-TIP3-H1-HT - 6779 72 9933 9935 # SOLV-3168-TIP3-OH2-OT SOLV-3168-TIP3-H2-HT - 6780 72 9936 9937 # SOLV-3169-TIP3-OH2-OT SOLV-3169-TIP3-H1-HT - 6781 72 9936 9938 # SOLV-3169-TIP3-OH2-OT SOLV-3169-TIP3-H2-HT - 6782 72 9939 9940 # SOLV-3170-TIP3-OH2-OT SOLV-3170-TIP3-H1-HT - 6783 72 9939 9941 # SOLV-3170-TIP3-OH2-OT SOLV-3170-TIP3-H2-HT - 6784 72 9942 9943 # SOLV-3171-TIP3-OH2-OT SOLV-3171-TIP3-H1-HT - 6785 72 9942 9944 # SOLV-3171-TIP3-OH2-OT SOLV-3171-TIP3-H2-HT - 6786 72 9945 9946 # SOLV-3172-TIP3-OH2-OT SOLV-3172-TIP3-H1-HT - 6787 72 9945 9947 # SOLV-3172-TIP3-OH2-OT SOLV-3172-TIP3-H2-HT - 6788 72 9948 9949 # SOLV-3173-TIP3-OH2-OT SOLV-3173-TIP3-H1-HT - 6789 72 9948 9950 # SOLV-3173-TIP3-OH2-OT SOLV-3173-TIP3-H2-HT - 6790 72 9951 9952 # SOLV-3174-TIP3-OH2-OT SOLV-3174-TIP3-H1-HT - 6791 72 9951 9953 # SOLV-3174-TIP3-OH2-OT SOLV-3174-TIP3-H2-HT - 6792 72 9954 9955 # SOLV-3175-TIP3-OH2-OT SOLV-3175-TIP3-H1-HT - 6793 72 9954 9956 # SOLV-3175-TIP3-OH2-OT SOLV-3175-TIP3-H2-HT - 6794 72 9957 9958 # SOLV-3176-TIP3-OH2-OT SOLV-3176-TIP3-H1-HT - 6795 72 9957 9959 # SOLV-3176-TIP3-OH2-OT SOLV-3176-TIP3-H2-HT - 6796 72 9960 9961 # SOLV-3177-TIP3-OH2-OT SOLV-3177-TIP3-H1-HT - 6797 72 9960 9962 # SOLV-3177-TIP3-OH2-OT SOLV-3177-TIP3-H2-HT - 6798 72 9963 9964 # SOLV-3178-TIP3-OH2-OT SOLV-3178-TIP3-H1-HT - 6799 72 9963 9965 # SOLV-3178-TIP3-OH2-OT SOLV-3178-TIP3-H2-HT - 6800 72 9966 9967 # SOLV-3179-TIP3-OH2-OT SOLV-3179-TIP3-H1-HT - 6801 72 9966 9968 # SOLV-3179-TIP3-OH2-OT SOLV-3179-TIP3-H2-HT - 6802 72 9969 9970 # SOLV-3180-TIP3-OH2-OT SOLV-3180-TIP3-H1-HT - 6803 72 9969 9971 # SOLV-3180-TIP3-OH2-OT SOLV-3180-TIP3-H2-HT - 6804 72 9972 9973 # SOLV-3181-TIP3-OH2-OT SOLV-3181-TIP3-H1-HT - 6805 72 9972 9974 # SOLV-3181-TIP3-OH2-OT SOLV-3181-TIP3-H2-HT - 6806 72 9975 9976 # SOLV-3182-TIP3-OH2-OT SOLV-3182-TIP3-H1-HT - 6807 72 9975 9977 # SOLV-3182-TIP3-OH2-OT SOLV-3182-TIP3-H2-HT - 6808 72 9978 9979 # SOLV-3183-TIP3-OH2-OT SOLV-3183-TIP3-H1-HT - 6809 72 9978 9980 # SOLV-3183-TIP3-OH2-OT SOLV-3183-TIP3-H2-HT - 6810 72 9981 9982 # SOLV-3184-TIP3-OH2-OT SOLV-3184-TIP3-H1-HT - 6811 72 9981 9983 # SOLV-3184-TIP3-OH2-OT SOLV-3184-TIP3-H2-HT - 6812 72 9984 9985 # SOLV-3185-TIP3-OH2-OT SOLV-3185-TIP3-H1-HT - 6813 72 9984 9986 # SOLV-3185-TIP3-OH2-OT SOLV-3185-TIP3-H2-HT - 6814 72 9987 9988 # SOLV-3186-TIP3-OH2-OT SOLV-3186-TIP3-H1-HT - 6815 72 9987 9989 # SOLV-3186-TIP3-OH2-OT SOLV-3186-TIP3-H2-HT - 6816 72 9990 9991 # SOLV-3187-TIP3-OH2-OT SOLV-3187-TIP3-H1-HT - 6817 72 9990 9992 # SOLV-3187-TIP3-OH2-OT SOLV-3187-TIP3-H2-HT - 6818 72 9993 9994 # SOLV-3188-TIP3-OH2-OT SOLV-3188-TIP3-H1-HT - 6819 72 9993 9995 # SOLV-3188-TIP3-OH2-OT SOLV-3188-TIP3-H2-HT - 6820 72 9996 9997 # SOLV-3189-TIP3-OH2-OT SOLV-3189-TIP3-H1-HT - 6821 72 9996 9998 # SOLV-3189-TIP3-OH2-OT SOLV-3189-TIP3-H2-HT - 6822 72 9999 10000 # SOLV-3190-TIP3-OH2-OT SOLV-3190-TIP3-H1-HT - 6823 72 9999 10001 # SOLV-3190-TIP3-OH2-OT SOLV-3190-TIP3-H2-HT - 6824 72 10002 10003 # SOLV-3191-TIP3-OH2-OT SOLV-3191-TIP3-H1-HT - 6825 72 10002 10004 # SOLV-3191-TIP3-OH2-OT SOLV-3191-TIP3-H2-HT - 6826 72 10005 10006 # SOLV-3192-TIP3-OH2-OT SOLV-3192-TIP3-H1-HT - 6827 72 10005 10007 # SOLV-3192-TIP3-OH2-OT SOLV-3192-TIP3-H2-HT - 6828 72 10008 10009 # SOLV-3193-TIP3-OH2-OT SOLV-3193-TIP3-H1-HT - 6829 72 10008 10010 # SOLV-3193-TIP3-OH2-OT SOLV-3193-TIP3-H2-HT - 6830 72 10011 10012 # SOLV-3194-TIP3-OH2-OT SOLV-3194-TIP3-H1-HT - 6831 72 10011 10013 # SOLV-3194-TIP3-OH2-OT SOLV-3194-TIP3-H2-HT - 6832 72 10014 10015 # SOLV-3195-TIP3-OH2-OT SOLV-3195-TIP3-H1-HT - 6833 72 10014 10016 # SOLV-3195-TIP3-OH2-OT SOLV-3195-TIP3-H2-HT - 6834 72 10017 10018 # SOLV-3196-TIP3-OH2-OT SOLV-3196-TIP3-H1-HT - 6835 72 10017 10019 # SOLV-3196-TIP3-OH2-OT SOLV-3196-TIP3-H2-HT - 6836 72 10020 10021 # SOLV-3197-TIP3-OH2-OT SOLV-3197-TIP3-H1-HT - 6837 72 10020 10022 # SOLV-3197-TIP3-OH2-OT SOLV-3197-TIP3-H2-HT - 6838 72 10023 10024 # SOLV-3198-TIP3-OH2-OT SOLV-3198-TIP3-H1-HT - 6839 72 10023 10025 # SOLV-3198-TIP3-OH2-OT SOLV-3198-TIP3-H2-HT - 6840 72 10026 10027 # SOLV-3199-TIP3-OH2-OT SOLV-3199-TIP3-H1-HT - 6841 72 10026 10028 # SOLV-3199-TIP3-OH2-OT SOLV-3199-TIP3-H2-HT - 6842 72 10029 10030 # SOLV-3200-TIP3-OH2-OT SOLV-3200-TIP3-H1-HT - 6843 72 10029 10031 # SOLV-3200-TIP3-OH2-OT SOLV-3200-TIP3-H2-HT - 6844 72 10032 10033 # SOLV-3201-TIP3-OH2-OT SOLV-3201-TIP3-H1-HT - 6845 72 10032 10034 # SOLV-3201-TIP3-OH2-OT SOLV-3201-TIP3-H2-HT - 6846 72 10035 10036 # SOLV-3202-TIP3-OH2-OT SOLV-3202-TIP3-H1-HT - 6847 72 10035 10037 # SOLV-3202-TIP3-OH2-OT SOLV-3202-TIP3-H2-HT - 6848 72 10038 10039 # SOLV-3203-TIP3-OH2-OT SOLV-3203-TIP3-H1-HT - 6849 72 10038 10040 # SOLV-3203-TIP3-OH2-OT SOLV-3203-TIP3-H2-HT - 6850 72 10041 10042 # SOLV-3204-TIP3-OH2-OT SOLV-3204-TIP3-H1-HT - 6851 72 10041 10043 # SOLV-3204-TIP3-OH2-OT SOLV-3204-TIP3-H2-HT - 6852 72 10044 10045 # SOLV-3205-TIP3-OH2-OT SOLV-3205-TIP3-H1-HT - 6853 72 10044 10046 # SOLV-3205-TIP3-OH2-OT SOLV-3205-TIP3-H2-HT - 6854 72 10047 10048 # SOLV-3206-TIP3-OH2-OT SOLV-3206-TIP3-H1-HT - 6855 72 10047 10049 # SOLV-3206-TIP3-OH2-OT SOLV-3206-TIP3-H2-HT - 6856 72 10050 10051 # SOLV-3207-TIP3-OH2-OT SOLV-3207-TIP3-H1-HT - 6857 72 10050 10052 # SOLV-3207-TIP3-OH2-OT SOLV-3207-TIP3-H2-HT - 6858 72 10053 10054 # SOLV-3208-TIP3-OH2-OT SOLV-3208-TIP3-H1-HT - 6859 72 10053 10055 # SOLV-3208-TIP3-OH2-OT SOLV-3208-TIP3-H2-HT - 6860 72 10056 10057 # SOLV-3209-TIP3-OH2-OT SOLV-3209-TIP3-H1-HT - 6861 72 10056 10058 # SOLV-3209-TIP3-OH2-OT SOLV-3209-TIP3-H2-HT - 6862 72 10059 10060 # SOLV-3210-TIP3-OH2-OT SOLV-3210-TIP3-H1-HT - 6863 72 10059 10061 # SOLV-3210-TIP3-OH2-OT SOLV-3210-TIP3-H2-HT - 6864 72 10062 10063 # SOLV-3211-TIP3-OH2-OT SOLV-3211-TIP3-H1-HT - 6865 72 10062 10064 # SOLV-3211-TIP3-OH2-OT SOLV-3211-TIP3-H2-HT - 6866 72 10065 10066 # SOLV-3212-TIP3-OH2-OT SOLV-3212-TIP3-H1-HT - 6867 72 10065 10067 # SOLV-3212-TIP3-OH2-OT SOLV-3212-TIP3-H2-HT - 6868 72 10068 10069 # SOLV-3213-TIP3-OH2-OT SOLV-3213-TIP3-H1-HT - 6869 72 10068 10070 # SOLV-3213-TIP3-OH2-OT SOLV-3213-TIP3-H2-HT - 6870 72 10071 10072 # SOLV-3214-TIP3-OH2-OT SOLV-3214-TIP3-H1-HT - 6871 72 10071 10073 # SOLV-3214-TIP3-OH2-OT SOLV-3214-TIP3-H2-HT - 6872 72 10074 10075 # SOLV-3215-TIP3-OH2-OT SOLV-3215-TIP3-H1-HT - 6873 72 10074 10076 # SOLV-3215-TIP3-OH2-OT SOLV-3215-TIP3-H2-HT - 6874 72 10077 10078 # SOLV-3216-TIP3-OH2-OT SOLV-3216-TIP3-H1-HT - 6875 72 10077 10079 # SOLV-3216-TIP3-OH2-OT SOLV-3216-TIP3-H2-HT - 6876 72 10080 10081 # SOLV-3217-TIP3-OH2-OT SOLV-3217-TIP3-H1-HT - 6877 72 10080 10082 # SOLV-3217-TIP3-OH2-OT SOLV-3217-TIP3-H2-HT - 6878 72 10083 10084 # SOLV-3218-TIP3-OH2-OT SOLV-3218-TIP3-H1-HT - 6879 72 10083 10085 # SOLV-3218-TIP3-OH2-OT SOLV-3218-TIP3-H2-HT - 6880 72 10086 10087 # SOLV-3219-TIP3-OH2-OT SOLV-3219-TIP3-H1-HT - 6881 72 10086 10088 # SOLV-3219-TIP3-OH2-OT SOLV-3219-TIP3-H2-HT - 6882 72 10089 10090 # SOLV-3220-TIP3-OH2-OT SOLV-3220-TIP3-H1-HT - 6883 72 10089 10091 # SOLV-3220-TIP3-OH2-OT SOLV-3220-TIP3-H2-HT - 6884 72 10092 10093 # SOLV-3221-TIP3-OH2-OT SOLV-3221-TIP3-H1-HT - 6885 72 10092 10094 # SOLV-3221-TIP3-OH2-OT SOLV-3221-TIP3-H2-HT - 6886 72 10095 10096 # SOLV-3222-TIP3-OH2-OT SOLV-3222-TIP3-H1-HT - 6887 72 10095 10097 # SOLV-3222-TIP3-OH2-OT SOLV-3222-TIP3-H2-HT - 6888 72 10098 10099 # SOLV-3223-TIP3-OH2-OT SOLV-3223-TIP3-H1-HT - 6889 72 10098 10100 # SOLV-3223-TIP3-OH2-OT SOLV-3223-TIP3-H2-HT - 6890 72 10101 10102 # SOLV-3224-TIP3-OH2-OT SOLV-3224-TIP3-H1-HT - 6891 72 10101 10103 # SOLV-3224-TIP3-OH2-OT SOLV-3224-TIP3-H2-HT - 6892 72 10104 10105 # SOLV-3225-TIP3-OH2-OT SOLV-3225-TIP3-H1-HT - 6893 72 10104 10106 # SOLV-3225-TIP3-OH2-OT SOLV-3225-TIP3-H2-HT - 6894 72 10107 10108 # SOLV-3226-TIP3-OH2-OT SOLV-3226-TIP3-H1-HT - 6895 72 10107 10109 # SOLV-3226-TIP3-OH2-OT SOLV-3226-TIP3-H2-HT - 6896 72 10110 10111 # SOLV-3227-TIP3-OH2-OT SOLV-3227-TIP3-H1-HT - 6897 72 10110 10112 # SOLV-3227-TIP3-OH2-OT SOLV-3227-TIP3-H2-HT - 6898 72 10113 10114 # SOLV-3228-TIP3-OH2-OT SOLV-3228-TIP3-H1-HT - 6899 72 10113 10115 # SOLV-3228-TIP3-OH2-OT SOLV-3228-TIP3-H2-HT - 6900 72 10116 10117 # SOLV-3229-TIP3-OH2-OT SOLV-3229-TIP3-H1-HT - 6901 72 10116 10118 # SOLV-3229-TIP3-OH2-OT SOLV-3229-TIP3-H2-HT - 6902 72 10119 10120 # SOLV-3230-TIP3-OH2-OT SOLV-3230-TIP3-H1-HT - 6903 72 10119 10121 # SOLV-3230-TIP3-OH2-OT SOLV-3230-TIP3-H2-HT - 6904 72 10122 10123 # SOLV-3231-TIP3-OH2-OT SOLV-3231-TIP3-H1-HT - 6905 72 10122 10124 # SOLV-3231-TIP3-OH2-OT SOLV-3231-TIP3-H2-HT - 6906 72 10125 10126 # SOLV-3232-TIP3-OH2-OT SOLV-3232-TIP3-H1-HT - 6907 72 10125 10127 # SOLV-3232-TIP3-OH2-OT SOLV-3232-TIP3-H2-HT - 6908 72 10128 10129 # SOLV-3233-TIP3-OH2-OT SOLV-3233-TIP3-H1-HT - 6909 72 10128 10130 # SOLV-3233-TIP3-OH2-OT SOLV-3233-TIP3-H2-HT - 6910 72 10131 10132 # SOLV-3234-TIP3-OH2-OT SOLV-3234-TIP3-H1-HT - 6911 72 10131 10133 # SOLV-3234-TIP3-OH2-OT SOLV-3234-TIP3-H2-HT - 6912 72 10134 10135 # SOLV-3235-TIP3-OH2-OT SOLV-3235-TIP3-H1-HT - 6913 72 10134 10136 # SOLV-3235-TIP3-OH2-OT SOLV-3235-TIP3-H2-HT - 6914 72 10137 10138 # SOLV-3236-TIP3-OH2-OT SOLV-3236-TIP3-H1-HT - 6915 72 10137 10139 # SOLV-3236-TIP3-OH2-OT SOLV-3236-TIP3-H2-HT - 6916 72 10140 10141 # SOLV-3237-TIP3-OH2-OT SOLV-3237-TIP3-H1-HT - 6917 72 10140 10142 # SOLV-3237-TIP3-OH2-OT SOLV-3237-TIP3-H2-HT - 6918 72 10143 10144 # SOLV-3238-TIP3-OH2-OT SOLV-3238-TIP3-H1-HT - 6919 72 10143 10145 # SOLV-3238-TIP3-OH2-OT SOLV-3238-TIP3-H2-HT - 6920 72 10146 10147 # SOLV-3239-TIP3-OH2-OT SOLV-3239-TIP3-H1-HT - 6921 72 10146 10148 # SOLV-3239-TIP3-OH2-OT SOLV-3239-TIP3-H2-HT - 6922 72 10149 10150 # SOLV-3240-TIP3-OH2-OT SOLV-3240-TIP3-H1-HT - 6923 72 10149 10151 # SOLV-3240-TIP3-OH2-OT SOLV-3240-TIP3-H2-HT - 6924 72 10152 10153 # SOLV-3241-TIP3-OH2-OT SOLV-3241-TIP3-H1-HT - 6925 72 10152 10154 # SOLV-3241-TIP3-OH2-OT SOLV-3241-TIP3-H2-HT - 6926 72 10155 10156 # SOLV-3242-TIP3-OH2-OT SOLV-3242-TIP3-H1-HT - 6927 72 10155 10157 # SOLV-3242-TIP3-OH2-OT SOLV-3242-TIP3-H2-HT - 6928 72 10158 10159 # SOLV-3243-TIP3-OH2-OT SOLV-3243-TIP3-H1-HT - 6929 72 10158 10160 # SOLV-3243-TIP3-OH2-OT SOLV-3243-TIP3-H2-HT - 6930 72 10161 10162 # SOLV-3244-TIP3-OH2-OT SOLV-3244-TIP3-H1-HT - 6931 72 10161 10163 # SOLV-3244-TIP3-OH2-OT SOLV-3244-TIP3-H2-HT - 6932 72 10164 10165 # SOLV-3245-TIP3-OH2-OT SOLV-3245-TIP3-H1-HT - 6933 72 10164 10166 # SOLV-3245-TIP3-OH2-OT SOLV-3245-TIP3-H2-HT - 6934 72 10167 10168 # SOLV-3246-TIP3-OH2-OT SOLV-3246-TIP3-H1-HT - 6935 72 10167 10169 # SOLV-3246-TIP3-OH2-OT SOLV-3246-TIP3-H2-HT - 6936 72 10170 10171 # SOLV-3247-TIP3-OH2-OT SOLV-3247-TIP3-H1-HT - 6937 72 10170 10172 # SOLV-3247-TIP3-OH2-OT SOLV-3247-TIP3-H2-HT - 6938 72 10173 10174 # SOLV-3248-TIP3-OH2-OT SOLV-3248-TIP3-H1-HT - 6939 72 10173 10175 # SOLV-3248-TIP3-OH2-OT SOLV-3248-TIP3-H2-HT - 6940 72 10176 10177 # SOLV-3249-TIP3-OH2-OT SOLV-3249-TIP3-H1-HT - 6941 72 10176 10178 # SOLV-3249-TIP3-OH2-OT SOLV-3249-TIP3-H2-HT - 6942 72 10179 10180 # SOLV-3250-TIP3-OH2-OT SOLV-3250-TIP3-H1-HT - 6943 72 10179 10181 # SOLV-3250-TIP3-OH2-OT SOLV-3250-TIP3-H2-HT - 6944 72 10182 10183 # SOLV-3251-TIP3-OH2-OT SOLV-3251-TIP3-H1-HT - 6945 72 10182 10184 # SOLV-3251-TIP3-OH2-OT SOLV-3251-TIP3-H2-HT - 6946 72 10185 10186 # SOLV-3252-TIP3-OH2-OT SOLV-3252-TIP3-H1-HT - 6947 72 10185 10187 # SOLV-3252-TIP3-OH2-OT SOLV-3252-TIP3-H2-HT - 6948 72 10188 10189 # SOLV-3253-TIP3-OH2-OT SOLV-3253-TIP3-H1-HT - 6949 72 10188 10190 # SOLV-3253-TIP3-OH2-OT SOLV-3253-TIP3-H2-HT - 6950 72 10191 10192 # SOLV-3254-TIP3-OH2-OT SOLV-3254-TIP3-H1-HT - 6951 72 10191 10193 # SOLV-3254-TIP3-OH2-OT SOLV-3254-TIP3-H2-HT - 6952 72 10194 10195 # SOLV-3255-TIP3-OH2-OT SOLV-3255-TIP3-H1-HT - 6953 72 10194 10196 # SOLV-3255-TIP3-OH2-OT SOLV-3255-TIP3-H2-HT - 6954 72 10197 10198 # SOLV-3256-TIP3-OH2-OT SOLV-3256-TIP3-H1-HT - 6955 72 10197 10199 # SOLV-3256-TIP3-OH2-OT SOLV-3256-TIP3-H2-HT - 6956 72 10200 10201 # SOLV-3257-TIP3-OH2-OT SOLV-3257-TIP3-H1-HT - 6957 72 10200 10202 # SOLV-3257-TIP3-OH2-OT SOLV-3257-TIP3-H2-HT - 6958 72 10203 10204 # SOLV-3258-TIP3-OH2-OT SOLV-3258-TIP3-H1-HT - 6959 72 10203 10205 # SOLV-3258-TIP3-OH2-OT SOLV-3258-TIP3-H2-HT - 6960 72 10206 10207 # SOLV-3259-TIP3-OH2-OT SOLV-3259-TIP3-H1-HT - 6961 72 10206 10208 # SOLV-3259-TIP3-OH2-OT SOLV-3259-TIP3-H2-HT - 6962 72 10209 10210 # SOLV-3260-TIP3-OH2-OT SOLV-3260-TIP3-H1-HT - 6963 72 10209 10211 # SOLV-3260-TIP3-OH2-OT SOLV-3260-TIP3-H2-HT - 6964 72 10212 10213 # SOLV-3261-TIP3-OH2-OT SOLV-3261-TIP3-H1-HT - 6965 72 10212 10214 # SOLV-3261-TIP3-OH2-OT SOLV-3261-TIP3-H2-HT - 6966 72 10215 10216 # SOLV-3262-TIP3-OH2-OT SOLV-3262-TIP3-H1-HT - 6967 72 10215 10217 # SOLV-3262-TIP3-OH2-OT SOLV-3262-TIP3-H2-HT - 6968 72 10218 10219 # SOLV-3263-TIP3-OH2-OT SOLV-3263-TIP3-H1-HT - 6969 72 10218 10220 # SOLV-3263-TIP3-OH2-OT SOLV-3263-TIP3-H2-HT - 6970 72 10221 10222 # SOLV-3264-TIP3-OH2-OT SOLV-3264-TIP3-H1-HT - 6971 72 10221 10223 # SOLV-3264-TIP3-OH2-OT SOLV-3264-TIP3-H2-HT - 6972 72 10224 10225 # SOLV-3265-TIP3-OH2-OT SOLV-3265-TIP3-H1-HT - 6973 72 10224 10226 # SOLV-3265-TIP3-OH2-OT SOLV-3265-TIP3-H2-HT - -Angle Coeffs - - 1 40.00000 120.00000 35.00000 2.41620 # CA CA CA - 2 70.00000 119.60000 0.00000 0.00000 # CN1 CN5G CN5 - 3 125.00000 129.00000 0.00000 0.00000 # CN1 CN5G NN4 - 4 50.00000 124.10000 0.00000 0.00000 # CN1 NN2 CN3 - 5 45.00000 120.00000 0.00000 0.00000 # CN1 NN2 CN7B - 6 70.00000 131.10000 0.00000 0.00000 # CN1 NN2G CN2 - 7 45.00000 113.30000 0.00000 0.00000 # CN1 NN2G HN2 - 8 85.00000 119.10000 0.00000 0.00000 # CN1 NN3 CN2 - 9 85.00000 117.80000 0.00000 0.00000 # CN2 CN3 CN3 - 10 38.00000 120.10000 0.00000 0.00000 # CN2 CN3 HN3 - 11 60.00000 121.00000 0.00000 0.00000 # CN2 CN5 CN5 - 12 100.00000 129.00000 0.00000 0.00000 # CN2 CN5 NN4 - 13 40.00000 121.50000 0.00000 0.00000 # CN2 NN1 HN1 - 14 45.00000 115.60000 0.00000 0.00000 # CN2 NN2G HN2 - 15 90.00000 117.80000 0.00000 0.00000 # CN2 NN3A CN4 - 16 90.00000 109.40000 0.00000 0.00000 # CN2 NN3G CN5 - 17 81.00000 118.40000 0.00000 0.00000 # CN3 CN2 NN1 - 18 85.00000 119.30000 0.00000 0.00000 # CN3 CN2 NN3 - 19 38.00000 122.10000 0.00000 0.00000 # CN3 CN3 HN3 - 20 85.00000 122.90000 0.00000 0.00000 # CN3 CN3 NN2 - 21 45.00000 115.90000 0.00000 0.00000 # CN3 NN2 CN7B - 22 100.00000 106.30000 0.00000 0.00000 # CN4 NN2 CN5 - 23 45.00000 127.60000 0.00000 0.00000 # CN4 NN2 CN7B - 24 100.00000 107.20000 0.00000 0.00000 # CN4 NN2B CN5 - 25 45.00000 126.30000 0.00000 0.00000 # CN4 NN2B CN7B - 26 90.00000 110.10000 0.00000 0.00000 # CN4 NN3A CN5 - 27 120.00000 104.60000 0.00000 0.00000 # CN4 NN4 CN5 - 28 120.00000 103.80000 0.00000 0.00000 # CN4 NN4 CN5G - 29 50.00000 118.60000 0.00000 0.00000 # CN5 CN2 NN1 - 30 60.00000 110.70000 0.00000 0.00000 # CN5 CN2 NN3A - 31 100.00000 105.70000 0.00000 0.00000 # CN5 CN5 NN2 - 32 60.00000 127.40000 0.00000 0.00000 # CN5 CN5 NN3A - 33 100.00000 110.00000 0.00000 0.00000 # CN5 CN5 NN4 - 34 100.00000 111.40000 0.00000 0.00000 # CN5 CN5G NN4 - 35 45.00000 126.10000 0.00000 0.00000 # CN5 NN2 CN7B - 36 45.00000 126.50000 0.00000 0.00000 # CN5 NN2B CN7B - 37 70.00000 107.80000 0.00000 0.00000 # CN5G CN1 NN2G - 38 50.00000 124.70000 0.00000 0.00000 # CN5G CN1 ON1 - 39 100.00000 104.60000 0.00000 0.00000 # CN5G CN5 NN2B - 40 70.00000 129.90000 0.00000 0.00000 # CN5G CN5 NN3G - 41 45.00000 110.00000 0.00000 0.00000 # CN7 CN7 CN8B - 42 115.00000 109.70000 0.00000 0.00000 # CN7 CN7 ON2 - 43 100.00000 104.00000 0.00000 0.00000 # CN7 CN7 ON6 - 44 70.00000 108.40000 0.00000 0.00000 # CN7 CN8B ON2 - 45 75.70000 110.10000 0.00000 0.00000 # CN7 CN8B ON5 - 46 20.00000 120.00000 35.00000 2.33000 # CN7 ON2 P2 - 47 110.00000 108.00000 0.00000 0.00000 # CN7 ON6 CN7B - 48 80.00000 100.00000 0.00000 0.00000 # CN7B CN8 CN7 - 49 33.40000 110.10000 22.53000 2.17900 # CN7B CN8 HN8 - 50 60.00000 102.00000 8.00000 2.56100 # CN8 CN7 CN7 - 51 115.00000 109.70000 0.00000 0.00000 # CN8 CN7 ON2 - 52 33.40000 110.10000 22.53000 2.17900 # CN8 CN7B HN7 - 53 110.00000 113.70000 0.00000 0.00000 # CN8 CN7B NN2 - 54 110.00000 113.70000 0.00000 0.00000 # CN8 CN7B NN2B - 55 20.00000 120.00000 35.00000 2.33000 # CN8B ON2 P2 - 56 130.00000 107.50000 0.00000 0.00000 # CPH2 NR1 CPH1 - 57 130.00000 104.00000 0.00000 0.00000 # CPH2 NR2 CPH1 - 58 52.00000 108.00000 0.00000 0.00000 # CT1 CT1 C - 59 51.80000 107.50000 0.00000 0.00000 # CT1 CT2 CA - 60 52.00000 108.00000 0.00000 0.00000 # CT1 CT2 CC - 61 58.35000 113.00000 0.00000 0.00000 # CT1 CT2 CPH1 - 62 58.35000 113.50000 11.16000 2.56100 # CT1 CT2A CT2 - 63 26.50000 110.10000 22.53000 2.17900 # CT1 CT2A HA2 - 64 50.00000 120.00000 0.00000 0.00000 # CT1 NH1 C - 65 45.80000 122.30000 0.00000 0.00000 # CT2 CA CA - 66 45.80000 130.00000 0.00000 0.00000 # CT2 CPH1 CPH1 - 67 52.00000 108.00000 0.00000 0.00000 # CT2 CT1 C - 68 53.35000 111.00000 8.00000 2.56100 # CT2 CT1 CT1 - 69 58.35000 113.50000 11.16000 2.56100 # CT2 CT2 CT1 - 70 58.35000 113.60000 11.16000 2.56100 # CT2 CT2 CT2 - 71 62.30000 120.00000 0.00000 0.00000 # CT2 NC2 C - 72 50.00000 120.00000 0.00000 0.00000 # CT2 NH1 C - 73 52.00000 108.00000 0.00000 0.00000 # CT2A CT1 C - 74 52.00000 108.00000 0.00000 0.00000 # CT2A CT2 CC - 75 26.50000 110.10000 22.53000 2.17900 # CT2A CT2 HA2 - 76 52.00000 108.00000 0.00000 0.00000 # CT3 CT1 C - 77 52.00000 108.00000 0.00000 0.00000 # CT3 CT1 CC - 78 53.35000 108.50000 8.00000 2.56100 # CT3 CT1 CT1 - 79 53.35000 114.00000 8.00000 2.56100 # CT3 CT1 CT2 - 80 53.35000 114.00000 8.00000 2.56100 # CT3 CT1 CT3 - 81 58.35000 113.50000 11.16000 2.56100 # CT3 CT2 CT1 - 82 34.00000 123.00000 0.00000 0.00000 # H NH1 C - 83 35.00000 117.00000 0.00000 0.00000 # H NH1 CT1 - 84 35.00000 117.00000 0.00000 0.00000 # H NH1 CT2 - 85 50.00000 120.00000 0.00000 0.00000 # H NH2 CC - 86 23.00000 120.00000 0.00000 0.00000 # H NH2 H - 87 30.00000 125.50000 20.00000 2.15000 # H NR1 CPH1 - 88 30.00000 127.00000 20.00000 2.14000 # H NR1 CPH2 - 89 34.50000 110.10000 22.53000 2.17900 # HA1 CT1 CT1 - 90 34.50000 110.10000 22.53000 2.17900 # HA1 CT1 CT2 - 91 34.50000 110.10000 22.53000 2.17900 # HA1 CT1 CT3 - 92 49.30000 107.50000 0.00000 0.00000 # HA2 CT2 CA - 93 33.00000 109.50000 30.00000 2.16300 # HA2 CT2 CC - 94 33.43000 109.50000 0.00000 0.00000 # HA2 CT2 CPH1 - 95 26.50000 110.10000 22.53000 2.17900 # HA2 CT2 CT1 - 96 26.50000 110.10000 22.53000 2.17900 # HA2 CT2 CT2 - 97 34.60000 110.10000 22.53000 2.17900 # HA2 CT2 CT3 - 98 35.50000 109.00000 5.40000 1.80200 # HA2 CT2 HA2 - 99 26.50000 110.10000 22.53000 2.17900 # HA2 CT2A CT2 - 100 35.50000 109.00000 5.40000 1.80200 # HA2 CT2A HA2 - 101 33.43000 110.10000 22.53000 2.17900 # HA3 CT3 CT1 - 102 34.60000 110.10000 22.53000 2.17900 # HA3 CT3 CT2 - 103 35.50000 108.40000 5.40000 1.80200 # HA3 CT3 HA3 - 104 50.00000 109.50000 0.00000 0.00000 # HB1 CT1 C - 105 50.00000 109.50000 0.00000 0.00000 # HB1 CT1 CC - 106 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT1 - 107 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT2 - 108 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT2A - 109 35.00000 111.00000 0.00000 0.00000 # HB1 CT1 CT3 - 110 50.00000 109.50000 0.00000 0.00000 # HB2 CT2 C - 111 36.00000 115.00000 0.00000 0.00000 # HB2 CT2 HB2 - 112 49.00000 120.00000 0.00000 0.00000 # HC NC2 C - 113 40.40000 120.00000 0.00000 0.00000 # HC NC2 CT2 - 114 25.00000 120.00000 0.00000 0.00000 # HC NC2 HC - 115 30.00000 109.50000 20.00000 2.07400 # HC NH3 CT1 - 116 30.00000 109.50000 20.00000 2.07400 # HC NH3 CT2 - 117 44.00000 109.50000 0.00000 0.00000 # HC NH3 HC - 118 31.00000 117.00000 0.00000 0.00000 # HN1 NN1 HN1 - 119 44.00000 115.00000 0.00000 0.00000 # HN3 CN3 NN2 - 120 40.00000 122.20000 0.00000 0.00000 # HN3 CN4 NN2B - 121 38.00000 113.50000 0.00000 0.00000 # HN3 CN4 NN3A - 122 57.50000 109.00000 0.00000 0.00000 # HN5 ON5 CN7 - 123 57.50000 106.00000 0.00000 0.00000 # HN5 ON5 CN8B - 124 40.00000 108.00000 0.00000 0.00000 # HN7 CN7 CN7 - 125 34.50000 110.10000 22.53000 2.17900 # HN7 CN7 CN8 - 126 34.50000 110.10000 22.53000 2.17900 # HN7 CN7 CN8B - 127 60.00000 109.50000 0.00000 0.00000 # HN7 CN7 ON2 - 128 60.00000 109.50000 0.00000 0.00000 # HN7 CN7 ON5 - 129 45.20000 107.24000 0.00000 0.00000 # HN7 CN7 ON6 - 130 43.00000 111.00000 0.00000 0.00000 # HN7 CN7B NN2 - 131 43.00000 111.00000 0.00000 0.00000 # HN7 CN7B NN2B - 132 45.20000 107.24000 0.00000 0.00000 # HN7 CN7B ON6 - 133 34.53000 110.10000 22.53000 2.17900 # HN8 CN8 CN7 - 134 35.50000 109.00000 5.40000 1.80200 # HN8 CN8 HN8 - 135 34.53000 110.10000 22.53000 2.17900 # HN8 CN8B CN7 - 136 35.50000 109.00000 5.40000 1.80200 # HN8 CN8B HN8 - 137 60.00000 109.50000 0.00000 0.00000 # HN8 CN8B ON2 - 138 45.90000 108.89000 0.00000 0.00000 # HN8 CN8B ON5 - 139 30.00000 120.00000 22.00000 2.15250 # HP CA CA - 140 25.00000 130.00000 20.00000 2.20000 # HR3 CPH1 CPH1 - 141 38.80000 95.00000 0.00000 0.00000 # HS S CT2 - 142 55.00000 104.52000 0.00000 0.00000 # HT OT HT - 143 40.00000 120.00000 70.00000 2.31000 # NC2 C NC2 - 144 67.70000 107.50000 0.00000 0.00000 # NC2 CT2 CT2 - 145 56.50000 107.50000 0.00000 0.00000 # NC2 CT2 HA2 - 146 80.00000 116.50000 0.00000 0.00000 # NH1 C CT1 - 147 80.00000 116.50000 0.00000 0.00000 # NH1 C CT2 - 148 50.00000 107.00000 0.00000 0.00000 # NH1 CT1 C - 149 50.00000 107.00000 0.00000 0.00000 # NH1 CT1 CC - 150 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT1 - 151 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT2 - 152 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT2A - 153 70.00000 113.50000 0.00000 0.00000 # NH1 CT1 CT3 - 154 48.00000 108.00000 0.00000 0.00000 # NH1 CT1 HB1 - 155 50.00000 107.00000 0.00000 0.00000 # NH1 CT2 C - 156 48.00000 108.00000 0.00000 0.00000 # NH1 CT2 HB2 - 157 50.00000 116.50000 50.00000 2.45000 # NH2 CC CT2 - 158 43.70000 110.00000 0.00000 0.00000 # NH3 CT1 C - 159 67.70000 110.00000 0.00000 0.00000 # NH3 CT1 CT1 - 160 51.50000 107.50000 0.00000 0.00000 # NH3 CT1 HB1 - 161 67.70000 110.00000 0.00000 0.00000 # NH3 CT2 CT2 - 162 45.00000 107.50000 35.00000 2.10100 # NH3 CT2 HA2 - 163 95.00000 115.40000 0.00000 0.00000 # NN1 CN2 NN2G - 164 95.00000 122.40000 0.00000 0.00000 # NN1 CN2 NN3G - 165 50.00000 116.80000 0.00000 0.00000 # NN2 CN1 NN3 - 166 130.00000 119.40000 0.00000 0.00000 # NN2 CN1 ON1C - 167 39.00000 121.80000 0.00000 0.00000 # NN2 CN4 HN3 - 168 100.00000 113.40000 0.00000 0.00000 # NN2 CN4 NN4 - 169 100.00000 126.90000 0.00000 0.00000 # NN2 CN5 NN3A - 170 100.00000 113.00000 0.00000 0.00000 # NN2B CN4 NN4 - 171 140.00000 125.50000 0.00000 0.00000 # NN2B CN5 NN3G - 172 50.00000 127.50000 0.00000 0.00000 # NN2G CN1 ON1 - 173 70.00000 122.20000 0.00000 0.00000 # NN2G CN2 NN3G - 174 130.00000 123.80000 0.00000 0.00000 # NN3 CN1 ON1C - 175 81.00000 122.30000 0.00000 0.00000 # NN3 CN2 NN1 - 176 50.00000 130.70000 0.00000 0.00000 # NN3A CN2 NN1 - 177 60.00000 133.00000 0.00000 0.00000 # NN3A CN4 NN3A - 178 39.00000 124.80000 0.00000 0.00000 # NN4 CN4 HN3 - 179 130.00000 106.00000 0.00000 0.00000 # NR1 CPH1 CPH1 - 180 45.80000 124.00000 0.00000 0.00000 # NR1 CPH1 CT2 - 181 25.00000 122.50000 20.00000 2.14000 # NR1 CPH2 HR1 - 182 130.00000 110.00000 0.00000 0.00000 # NR2 CPH1 CPH1 - 183 25.00000 120.00000 20.00000 2.14000 # NR2 CPH1 HR3 - 184 25.00000 125.00000 20.00000 2.12000 # NR2 CPH2 HR1 - 185 130.00000 112.50000 0.00000 0.00000 # NR2 CPH2 NR1 - 186 80.00000 121.00000 0.00000 0.00000 # O C CT1 - 187 80.00000 121.00000 0.00000 0.00000 # O C CT2 - 188 80.00000 122.50000 0.00000 0.00000 # O C NH1 - 189 15.00000 121.00000 50.00000 2.44000 # O CC CT2 - 190 75.00000 122.50000 50.00000 2.37000 # O CC NH2 - 191 40.00000 118.00000 50.00000 2.38800 # OC CC CT1 - 192 40.00000 118.00000 50.00000 2.38800 # OC CC CT2 - 193 100.00000 124.00000 70.00000 2.22500 # OC CC OC - 194 80.00000 104.30000 0.00000 0.00000 # ON2 P2 ON2 - 195 98.90000 111.60000 0.00000 0.00000 # ON2 P2 ON3 - 196 120.00000 120.00000 0.00000 0.00000 # ON3 P2 ON3 - 197 75.70000 110.10000 0.00000 0.00000 # ON5 CN7 CN7 - 198 75.70000 110.00000 0.00000 0.00000 # ON5 CN7 CN8 - 199 90.00000 108.20000 0.00000 0.00000 # ON6 CN7 CN8B - 200 90.00000 102.00000 0.00000 0.00000 # ON6 CN7B CN8 - 201 110.00000 108.00000 0.00000 0.00000 # ON6 CN7B NN2 - 202 110.00000 108.00000 0.00000 0.00000 # ON6 CN7B NN2B - 203 58.00000 112.50000 0.00000 0.00000 # S CT2 CT1 - 204 46.10000 111.30000 0.00000 0.00000 # S CT2 HA2 - -Angles - - 1 117 2 1 3 # PROA-1-VAL-HT1-HC PROA-1-VAL-N-NH3 PROA-1-VAL-HT2-HC - 2 117 2 1 4 # PROA-1-VAL-HT1-HC PROA-1-VAL-N-NH3 PROA-1-VAL-HT3-HC - 3 115 2 1 5 # PROA-1-VAL-HT1-HC PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 - 4 117 3 1 4 # PROA-1-VAL-HT2-HC PROA-1-VAL-N-NH3 PROA-1-VAL-HT3-HC - 5 115 3 1 5 # PROA-1-VAL-HT2-HC PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 - 6 115 4 1 5 # PROA-1-VAL-HT3-HC PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 - 7 160 1 5 6 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 PROA-1-VAL-HA-HB1 - 8 159 1 5 7 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 - 9 158 1 5 17 # PROA-1-VAL-N-NH3 PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C - 10 106 6 5 7 # PROA-1-VAL-HA-HB1 PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 - 11 104 6 5 17 # PROA-1-VAL-HA-HB1 PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C - 12 58 7 5 17 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C - 13 89 5 7 8 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 PROA-1-VAL-HB-HA1 - 14 78 5 7 9 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 - 15 78 5 7 13 # PROA-1-VAL-CA-CT1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 - 16 91 8 7 9 # PROA-1-VAL-HB-HA1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 - 17 91 8 7 13 # PROA-1-VAL-HB-HA1 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 - 18 80 9 7 13 # PROA-1-VAL-CG1-CT3 PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 - 19 101 7 9 10 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG11-HA3 - 20 101 7 9 11 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG12-HA3 - 21 101 7 9 12 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 - 22 103 10 9 11 # PROA-1-VAL-HG11-HA3 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG12-HA3 - 23 103 10 9 12 # PROA-1-VAL-HG11-HA3 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 - 24 103 11 9 12 # PROA-1-VAL-HG12-HA3 PROA-1-VAL-CG1-CT3 PROA-1-VAL-HG13-HA3 - 25 101 7 13 14 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG21-HA3 - 26 101 7 13 15 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG22-HA3 - 27 101 7 13 16 # PROA-1-VAL-CB-CT1 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 - 28 103 14 13 15 # PROA-1-VAL-HG21-HA3 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG22-HA3 - 29 103 14 13 16 # PROA-1-VAL-HG21-HA3 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 - 30 103 15 13 16 # PROA-1-VAL-HG22-HA3 PROA-1-VAL-CG2-CT3 PROA-1-VAL-HG23-HA3 - 31 186 5 17 18 # PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C PROA-1-VAL-O-O - 32 146 5 17 19 # PROA-1-VAL-CA-CT1 PROA-1-VAL-C-C PROA-2-LYS-N-NH1 - 33 188 18 17 19 # PROA-1-VAL-O-O PROA-1-VAL-C-C PROA-2-LYS-N-NH1 - 34 82 17 19 20 # PROA-1-VAL-C-C PROA-2-LYS-N-NH1 PROA-2-LYS-HN-H - 35 64 17 19 21 # PROA-1-VAL-C-C PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 - 36 83 20 19 21 # PROA-2-LYS-HN-H PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 - 37 154 19 21 22 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 PROA-2-LYS-HA-HB1 - 38 151 19 21 23 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 - 39 148 19 21 39 # PROA-2-LYS-N-NH1 PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C - 40 107 22 21 23 # PROA-2-LYS-HA-HB1 PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 - 41 104 22 21 39 # PROA-2-LYS-HA-HB1 PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C - 42 67 23 21 39 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C - 43 95 21 23 24 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 PROA-2-LYS-HB1-HA2 - 44 95 21 23 25 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 PROA-2-LYS-HB2-HA2 - 45 69 21 23 26 # PROA-2-LYS-CA-CT1 PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 - 46 98 24 23 25 # PROA-2-LYS-HB1-HA2 PROA-2-LYS-CB-CT2 PROA-2-LYS-HB2-HA2 - 47 96 24 23 26 # PROA-2-LYS-HB1-HA2 PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 - 48 96 25 23 26 # PROA-2-LYS-HB2-HA2 PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 - 49 96 23 26 27 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 PROA-2-LYS-HG1-HA2 - 50 96 23 26 28 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 PROA-2-LYS-HG2-HA2 - 51 70 23 26 29 # PROA-2-LYS-CB-CT2 PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 - 52 98 27 26 28 # PROA-2-LYS-HG1-HA2 PROA-2-LYS-CG-CT2 PROA-2-LYS-HG2-HA2 - 53 96 27 26 29 # PROA-2-LYS-HG1-HA2 PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 - 54 96 28 26 29 # PROA-2-LYS-HG2-HA2 PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 - 55 96 26 29 30 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 PROA-2-LYS-HD1-HA2 - 56 96 26 29 31 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 PROA-2-LYS-HD2-HA2 - 57 70 26 29 32 # PROA-2-LYS-CG-CT2 PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 - 58 98 30 29 31 # PROA-2-LYS-HD1-HA2 PROA-2-LYS-CD-CT2 PROA-2-LYS-HD2-HA2 - 59 96 30 29 32 # PROA-2-LYS-HD1-HA2 PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 - 60 96 31 29 32 # PROA-2-LYS-HD2-HA2 PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 - 61 96 29 32 33 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 PROA-2-LYS-HE1-HA2 - 62 96 29 32 34 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 PROA-2-LYS-HE2-HA2 - 63 161 29 32 35 # PROA-2-LYS-CD-CT2 PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 - 64 98 33 32 34 # PROA-2-LYS-HE1-HA2 PROA-2-LYS-CE-CT2 PROA-2-LYS-HE2-HA2 - 65 162 33 32 35 # PROA-2-LYS-HE1-HA2 PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 - 66 162 34 32 35 # PROA-2-LYS-HE2-HA2 PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 - 67 116 32 35 36 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ1-HC - 68 116 32 35 37 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ2-HC - 69 116 32 35 38 # PROA-2-LYS-CE-CT2 PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC - 70 117 36 35 37 # PROA-2-LYS-HZ1-HC PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ2-HC - 71 117 36 35 38 # PROA-2-LYS-HZ1-HC PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC - 72 117 37 35 38 # PROA-2-LYS-HZ2-HC PROA-2-LYS-NZ-NH3 PROA-2-LYS-HZ3-HC - 73 186 21 39 40 # PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C PROA-2-LYS-O-O - 74 146 21 39 41 # PROA-2-LYS-CA-CT1 PROA-2-LYS-C-C PROA-3-CYS-N-NH1 - 75 188 40 39 41 # PROA-2-LYS-O-O PROA-2-LYS-C-C PROA-3-CYS-N-NH1 - 76 82 39 41 42 # PROA-2-LYS-C-C PROA-3-CYS-N-NH1 PROA-3-CYS-HN-H - 77 64 39 41 43 # PROA-2-LYS-C-C PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 - 78 83 42 41 43 # PROA-3-CYS-HN-H PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 - 79 154 41 43 44 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 PROA-3-CYS-HA-HB1 - 80 151 41 43 45 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 - 81 148 41 43 50 # PROA-3-CYS-N-NH1 PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C - 82 107 44 43 45 # PROA-3-CYS-HA-HB1 PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 - 83 104 44 43 50 # PROA-3-CYS-HA-HB1 PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C - 84 67 45 43 50 # PROA-3-CYS-CB-CT2 PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C - 85 95 43 45 46 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 PROA-3-CYS-HB1-HA2 - 86 95 43 45 47 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 PROA-3-CYS-HB2-HA2 - 87 203 43 45 48 # PROA-3-CYS-CA-CT1 PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S - 88 98 46 45 47 # PROA-3-CYS-HB1-HA2 PROA-3-CYS-CB-CT2 PROA-3-CYS-HB2-HA2 - 89 204 46 45 48 # PROA-3-CYS-HB1-HA2 PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S - 90 204 47 45 48 # PROA-3-CYS-HB2-HA2 PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S - 91 141 45 48 49 # PROA-3-CYS-CB-CT2 PROA-3-CYS-SG-S PROA-3-CYS-HG1-HS - 92 186 43 50 51 # PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C PROA-3-CYS-O-O - 93 146 43 50 52 # PROA-3-CYS-CA-CT1 PROA-3-CYS-C-C PROA-4-PHE-N-NH1 - 94 188 51 50 52 # PROA-3-CYS-O-O PROA-3-CYS-C-C PROA-4-PHE-N-NH1 - 95 82 50 52 53 # PROA-3-CYS-C-C PROA-4-PHE-N-NH1 PROA-4-PHE-HN-H - 96 64 50 52 54 # PROA-3-CYS-C-C PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 - 97 83 53 52 54 # PROA-4-PHE-HN-H PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 - 98 154 52 54 55 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 PROA-4-PHE-HA-HB1 - 99 151 52 54 56 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 - 100 148 52 54 70 # PROA-4-PHE-N-NH1 PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C - 101 107 55 54 56 # PROA-4-PHE-HA-HB1 PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 - 102 104 55 54 70 # PROA-4-PHE-HA-HB1 PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C - 103 67 56 54 70 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C - 104 95 54 56 57 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 PROA-4-PHE-HB1-HA2 - 105 95 54 56 58 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 PROA-4-PHE-HB2-HA2 - 106 59 54 56 59 # PROA-4-PHE-CA-CT1 PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA - 107 98 57 56 58 # PROA-4-PHE-HB1-HA2 PROA-4-PHE-CB-CT2 PROA-4-PHE-HB2-HA2 - 108 92 57 56 59 # PROA-4-PHE-HB1-HA2 PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA - 109 92 58 56 59 # PROA-4-PHE-HB2-HA2 PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA - 110 65 56 59 60 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA - 111 65 56 59 66 # PROA-4-PHE-CB-CT2 PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA - 112 1 60 59 66 # PROA-4-PHE-CD1-CA PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA - 113 139 59 60 61 # PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA PROA-4-PHE-HD1-HP - 114 1 59 60 62 # PROA-4-PHE-CG-CA PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA - 115 139 61 60 62 # PROA-4-PHE-HD1-HP PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA - 116 139 60 62 63 # PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA PROA-4-PHE-HE1-HP - 117 1 60 62 64 # PROA-4-PHE-CD1-CA PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA - 118 139 63 62 64 # PROA-4-PHE-HE1-HP PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA - 119 139 62 64 65 # PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA PROA-4-PHE-HZ-HP - 120 1 62 64 68 # PROA-4-PHE-CE1-CA PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA - 121 139 65 64 68 # PROA-4-PHE-HZ-HP PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA - 122 139 59 66 67 # PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA PROA-4-PHE-HD2-HP - 123 1 59 66 68 # PROA-4-PHE-CG-CA PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA - 124 139 67 66 68 # PROA-4-PHE-HD2-HP PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA - 125 1 64 68 66 # PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA PROA-4-PHE-CD2-CA - 126 139 64 68 69 # PROA-4-PHE-CZ-CA PROA-4-PHE-CE2-CA PROA-4-PHE-HE2-HP - 127 139 66 68 69 # PROA-4-PHE-CD2-CA PROA-4-PHE-CE2-CA PROA-4-PHE-HE2-HP - 128 186 54 70 71 # PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C PROA-4-PHE-O-O - 129 146 54 70 72 # PROA-4-PHE-CA-CT1 PROA-4-PHE-C-C PROA-5-ASN-N-NH1 - 130 188 71 70 72 # PROA-4-PHE-O-O PROA-4-PHE-C-C PROA-5-ASN-N-NH1 - 131 82 70 72 73 # PROA-4-PHE-C-C PROA-5-ASN-N-NH1 PROA-5-ASN-HN-H - 132 64 70 72 74 # PROA-4-PHE-C-C PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 - 133 83 73 72 74 # PROA-5-ASN-HN-H PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 - 134 154 72 74 75 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 PROA-5-ASN-HA-HB1 - 135 151 72 74 76 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 - 136 148 72 74 84 # PROA-5-ASN-N-NH1 PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C - 137 107 75 74 76 # PROA-5-ASN-HA-HB1 PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 - 138 104 75 74 84 # PROA-5-ASN-HA-HB1 PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C - 139 67 76 74 84 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C - 140 95 74 76 77 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 PROA-5-ASN-HB1-HA2 - 141 95 74 76 78 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 PROA-5-ASN-HB2-HA2 - 142 60 74 76 79 # PROA-5-ASN-CA-CT1 PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC - 143 98 77 76 78 # PROA-5-ASN-HB1-HA2 PROA-5-ASN-CB-CT2 PROA-5-ASN-HB2-HA2 - 144 93 77 76 79 # PROA-5-ASN-HB1-HA2 PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC - 145 93 78 76 79 # PROA-5-ASN-HB2-HA2 PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC - 146 189 76 79 80 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC PROA-5-ASN-OD1-O - 147 157 76 79 81 # PROA-5-ASN-CB-CT2 PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 - 148 190 80 79 81 # PROA-5-ASN-OD1-O PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 - 149 85 79 81 82 # PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD21-H - 150 85 79 81 83 # PROA-5-ASN-CG-CC PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD22-H - 151 86 82 81 83 # PROA-5-ASN-HD21-H PROA-5-ASN-ND2-NH2 PROA-5-ASN-HD22-H - 152 186 74 84 85 # PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C PROA-5-ASN-O-O - 153 146 74 84 86 # PROA-5-ASN-CA-CT1 PROA-5-ASN-C-C PROA-6-CYS-N-NH1 - 154 188 85 84 86 # PROA-5-ASN-O-O PROA-5-ASN-C-C PROA-6-CYS-N-NH1 - 155 82 84 86 87 # PROA-5-ASN-C-C PROA-6-CYS-N-NH1 PROA-6-CYS-HN-H - 156 64 84 86 88 # PROA-5-ASN-C-C PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 - 157 83 87 86 88 # PROA-6-CYS-HN-H PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 - 158 154 86 88 89 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 PROA-6-CYS-HA-HB1 - 159 151 86 88 90 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 - 160 148 86 88 95 # PROA-6-CYS-N-NH1 PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C - 161 107 89 88 90 # PROA-6-CYS-HA-HB1 PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 - 162 104 89 88 95 # PROA-6-CYS-HA-HB1 PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C - 163 67 90 88 95 # PROA-6-CYS-CB-CT2 PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C - 164 95 88 90 91 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 PROA-6-CYS-HB1-HA2 - 165 95 88 90 92 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 PROA-6-CYS-HB2-HA2 - 166 203 88 90 93 # PROA-6-CYS-CA-CT1 PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S - 167 98 91 90 92 # PROA-6-CYS-HB1-HA2 PROA-6-CYS-CB-CT2 PROA-6-CYS-HB2-HA2 - 168 204 91 90 93 # PROA-6-CYS-HB1-HA2 PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S - 169 204 92 90 93 # PROA-6-CYS-HB2-HA2 PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S - 170 141 90 93 94 # PROA-6-CYS-CB-CT2 PROA-6-CYS-SG-S PROA-6-CYS-HG1-HS - 171 186 88 95 96 # PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C PROA-6-CYS-O-O - 172 146 88 95 97 # PROA-6-CYS-CA-CT1 PROA-6-CYS-C-C PROA-7-GLY-N-NH1 - 173 188 96 95 97 # PROA-6-CYS-O-O PROA-6-CYS-C-C PROA-7-GLY-N-NH1 - 174 82 95 97 98 # PROA-6-CYS-C-C PROA-7-GLY-N-NH1 PROA-7-GLY-HN-H - 175 72 95 97 99 # PROA-6-CYS-C-C PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 - 176 84 98 97 99 # PROA-7-GLY-HN-H PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 - 177 156 97 99 100 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 PROA-7-GLY-HA1-HB2 - 178 156 97 99 101 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 PROA-7-GLY-HA2-HB2 - 179 155 97 99 102 # PROA-7-GLY-N-NH1 PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C - 180 111 100 99 101 # PROA-7-GLY-HA1-HB2 PROA-7-GLY-CA-CT2 PROA-7-GLY-HA2-HB2 - 181 110 100 99 102 # PROA-7-GLY-HA1-HB2 PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C - 182 110 101 99 102 # PROA-7-GLY-HA2-HB2 PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C - 183 187 99 102 103 # PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C PROA-7-GLY-O-O - 184 147 99 102 104 # PROA-7-GLY-CA-CT2 PROA-7-GLY-C-C PROA-8-LYS-N-NH1 - 185 188 103 102 104 # PROA-7-GLY-O-O PROA-7-GLY-C-C PROA-8-LYS-N-NH1 - 186 82 102 104 105 # PROA-7-GLY-C-C PROA-8-LYS-N-NH1 PROA-8-LYS-HN-H - 187 64 102 104 106 # PROA-7-GLY-C-C PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 - 188 83 105 104 106 # PROA-8-LYS-HN-H PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 - 189 154 104 106 107 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 PROA-8-LYS-HA-HB1 - 190 151 104 106 108 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 - 191 148 104 106 124 # PROA-8-LYS-N-NH1 PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C - 192 107 107 106 108 # PROA-8-LYS-HA-HB1 PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 - 193 104 107 106 124 # PROA-8-LYS-HA-HB1 PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C - 194 67 108 106 124 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C - 195 95 106 108 109 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 PROA-8-LYS-HB1-HA2 - 196 95 106 108 110 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 PROA-8-LYS-HB2-HA2 - 197 69 106 108 111 # PROA-8-LYS-CA-CT1 PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 - 198 98 109 108 110 # PROA-8-LYS-HB1-HA2 PROA-8-LYS-CB-CT2 PROA-8-LYS-HB2-HA2 - 199 96 109 108 111 # PROA-8-LYS-HB1-HA2 PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 - 200 96 110 108 111 # PROA-8-LYS-HB2-HA2 PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 - 201 96 108 111 112 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 PROA-8-LYS-HG1-HA2 - 202 96 108 111 113 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 PROA-8-LYS-HG2-HA2 - 203 70 108 111 114 # PROA-8-LYS-CB-CT2 PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 - 204 98 112 111 113 # PROA-8-LYS-HG1-HA2 PROA-8-LYS-CG-CT2 PROA-8-LYS-HG2-HA2 - 205 96 112 111 114 # PROA-8-LYS-HG1-HA2 PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 - 206 96 113 111 114 # PROA-8-LYS-HG2-HA2 PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 - 207 96 111 114 115 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 PROA-8-LYS-HD1-HA2 - 208 96 111 114 116 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 PROA-8-LYS-HD2-HA2 - 209 70 111 114 117 # PROA-8-LYS-CG-CT2 PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 - 210 98 115 114 116 # PROA-8-LYS-HD1-HA2 PROA-8-LYS-CD-CT2 PROA-8-LYS-HD2-HA2 - 211 96 115 114 117 # PROA-8-LYS-HD1-HA2 PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 - 212 96 116 114 117 # PROA-8-LYS-HD2-HA2 PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 - 213 96 114 117 118 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 PROA-8-LYS-HE1-HA2 - 214 96 114 117 119 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 PROA-8-LYS-HE2-HA2 - 215 161 114 117 120 # PROA-8-LYS-CD-CT2 PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 - 216 98 118 117 119 # PROA-8-LYS-HE1-HA2 PROA-8-LYS-CE-CT2 PROA-8-LYS-HE2-HA2 - 217 162 118 117 120 # PROA-8-LYS-HE1-HA2 PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 - 218 162 119 117 120 # PROA-8-LYS-HE2-HA2 PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 - 219 116 117 120 121 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ1-HC - 220 116 117 120 122 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ2-HC - 221 116 117 120 123 # PROA-8-LYS-CE-CT2 PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC - 222 117 121 120 122 # PROA-8-LYS-HZ1-HC PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ2-HC - 223 117 121 120 123 # PROA-8-LYS-HZ1-HC PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC - 224 117 122 120 123 # PROA-8-LYS-HZ2-HC PROA-8-LYS-NZ-NH3 PROA-8-LYS-HZ3-HC - 225 186 106 124 125 # PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C PROA-8-LYS-O-O - 226 146 106 124 126 # PROA-8-LYS-CA-CT1 PROA-8-LYS-C-C PROA-9-GLU-N-NH1 - 227 188 125 124 126 # PROA-8-LYS-O-O PROA-8-LYS-C-C PROA-9-GLU-N-NH1 - 228 82 124 126 127 # PROA-8-LYS-C-C PROA-9-GLU-N-NH1 PROA-9-GLU-HN-H - 229 64 124 126 128 # PROA-8-LYS-C-C PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 - 230 83 127 126 128 # PROA-9-GLU-HN-H PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 - 231 154 126 128 129 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 PROA-9-GLU-HA-HB1 - 232 152 126 128 130 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A - 233 148 126 128 139 # PROA-9-GLU-N-NH1 PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C - 234 108 129 128 130 # PROA-9-GLU-HA-HB1 PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A - 235 104 129 128 139 # PROA-9-GLU-HA-HB1 PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C - 236 73 130 128 139 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C - 237 63 128 130 131 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A PROA-9-GLU-HB1-HA2 - 238 63 128 130 132 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A PROA-9-GLU-HB2-HA2 - 239 62 128 130 133 # PROA-9-GLU-CA-CT1 PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 - 240 100 131 130 132 # PROA-9-GLU-HB1-HA2 PROA-9-GLU-CB-CT2A PROA-9-GLU-HB2-HA2 - 241 99 131 130 133 # PROA-9-GLU-HB1-HA2 PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 - 242 99 132 130 133 # PROA-9-GLU-HB2-HA2 PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 - 243 75 130 133 134 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 PROA-9-GLU-HG1-HA2 - 244 75 130 133 135 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 PROA-9-GLU-HG2-HA2 - 245 74 130 133 136 # PROA-9-GLU-CB-CT2A PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC - 246 98 134 133 135 # PROA-9-GLU-HG1-HA2 PROA-9-GLU-CG-CT2 PROA-9-GLU-HG2-HA2 - 247 93 134 133 136 # PROA-9-GLU-HG1-HA2 PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC - 248 93 135 133 136 # PROA-9-GLU-HG2-HA2 PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC - 249 192 133 136 137 # PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC PROA-9-GLU-OE1-OC - 250 192 133 136 138 # PROA-9-GLU-CG-CT2 PROA-9-GLU-CD-CC PROA-9-GLU-OE2-OC - 251 193 137 136 138 # PROA-9-GLU-OE1-OC PROA-9-GLU-CD-CC PROA-9-GLU-OE2-OC - 252 186 128 139 140 # PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C PROA-9-GLU-O-O - 253 146 128 139 141 # PROA-9-GLU-CA-CT1 PROA-9-GLU-C-C PROA-10-GLY-N-NH1 - 254 188 140 139 141 # PROA-9-GLU-O-O PROA-9-GLU-C-C PROA-10-GLY-N-NH1 - 255 82 139 141 142 # PROA-9-GLU-C-C PROA-10-GLY-N-NH1 PROA-10-GLY-HN-H - 256 72 139 141 143 # PROA-9-GLU-C-C PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 - 257 84 142 141 143 # PROA-10-GLY-HN-H PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 - 258 156 141 143 144 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 PROA-10-GLY-HA1-HB2 - 259 156 141 143 145 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 PROA-10-GLY-HA2-HB2 - 260 155 141 143 146 # PROA-10-GLY-N-NH1 PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C - 261 111 144 143 145 # PROA-10-GLY-HA1-HB2 PROA-10-GLY-CA-CT2 PROA-10-GLY-HA2-HB2 - 262 110 144 143 146 # PROA-10-GLY-HA1-HB2 PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C - 263 110 145 143 146 # PROA-10-GLY-HA2-HB2 PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C - 264 187 143 146 147 # PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C PROA-10-GLY-O-O - 265 147 143 146 148 # PROA-10-GLY-CA-CT2 PROA-10-GLY-C-C PROA-11-HSD-N-NH1 - 266 188 147 146 148 # PROA-10-GLY-O-O PROA-10-GLY-C-C PROA-11-HSD-N-NH1 - 267 82 146 148 149 # PROA-10-GLY-C-C PROA-11-HSD-N-NH1 PROA-11-HSD-HN-H - 268 64 146 148 150 # PROA-10-GLY-C-C PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 - 269 83 149 148 150 # PROA-11-HSD-HN-H PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 - 270 154 148 150 151 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 PROA-11-HSD-HA-HB1 - 271 151 148 150 152 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 - 272 148 148 150 163 # PROA-11-HSD-N-NH1 PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C - 273 107 151 150 152 # PROA-11-HSD-HA-HB1 PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 - 274 104 151 150 163 # PROA-11-HSD-HA-HB1 PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C - 275 67 152 150 163 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C - 276 95 150 152 153 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 PROA-11-HSD-HB1-HA2 - 277 95 150 152 154 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 PROA-11-HSD-HB2-HA2 - 278 61 150 152 157 # PROA-11-HSD-CA-CT1 PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 - 279 98 153 152 154 # PROA-11-HSD-HB1-HA2 PROA-11-HSD-CB-CT2 PROA-11-HSD-HB2-HA2 - 280 94 153 152 157 # PROA-11-HSD-HB1-HA2 PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 - 281 94 154 152 157 # PROA-11-HSD-HB2-HA2 PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 - 282 87 156 155 157 # PROA-11-HSD-HD1-H PROA-11-HSD-ND1-NR1 PROA-11-HSD-CG-CPH1 - 283 88 156 155 158 # PROA-11-HSD-HD1-H PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 - 284 56 157 155 158 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 - 285 180 152 157 155 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 PROA-11-HSD-ND1-NR1 - 286 66 152 157 161 # PROA-11-HSD-CB-CT2 PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 - 287 179 155 157 161 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 - 288 181 155 158 159 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 PROA-11-HSD-HE1-HR1 - 289 185 155 158 160 # PROA-11-HSD-ND1-NR1 PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 - 290 184 159 158 160 # PROA-11-HSD-HE1-HR1 PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 - 291 57 158 160 161 # PROA-11-HSD-CE1-CPH2 PROA-11-HSD-NE2-NR2 PROA-11-HSD-CD2-CPH1 - 292 182 157 161 160 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 PROA-11-HSD-NE2-NR2 - 293 140 157 161 162 # PROA-11-HSD-CG-CPH1 PROA-11-HSD-CD2-CPH1 PROA-11-HSD-HD2-HR3 - 294 183 160 161 162 # PROA-11-HSD-NE2-NR2 PROA-11-HSD-CD2-CPH1 PROA-11-HSD-HD2-HR3 - 295 186 150 163 164 # PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C PROA-11-HSD-O-O - 296 146 150 163 165 # PROA-11-HSD-CA-CT1 PROA-11-HSD-C-C PROA-12-ILE-N-NH1 - 297 188 164 163 165 # PROA-11-HSD-O-O PROA-11-HSD-C-C PROA-12-ILE-N-NH1 - 298 82 163 165 166 # PROA-11-HSD-C-C PROA-12-ILE-N-NH1 PROA-12-ILE-HN-H - 299 64 163 165 167 # PROA-11-HSD-C-C PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 - 300 83 166 165 167 # PROA-12-ILE-HN-H PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 - 301 154 165 167 168 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 PROA-12-ILE-HA-HB1 - 302 150 165 167 169 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 - 303 148 165 167 182 # PROA-12-ILE-N-NH1 PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C - 304 106 168 167 169 # PROA-12-ILE-HA-HB1 PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 - 305 104 168 167 182 # PROA-12-ILE-HA-HB1 PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C - 306 58 169 167 182 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C - 307 89 167 169 170 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 PROA-12-ILE-HB-HA1 - 308 78 167 169 171 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 - 309 68 167 169 175 # PROA-12-ILE-CA-CT1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 - 310 91 170 169 171 # PROA-12-ILE-HB-HA1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 - 311 90 170 169 175 # PROA-12-ILE-HB-HA1 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 - 312 79 171 169 175 # PROA-12-ILE-CG2-CT3 PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 - 313 101 169 171 172 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG21-HA3 - 314 101 169 171 173 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG22-HA3 - 315 101 169 171 174 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 - 316 103 172 171 173 # PROA-12-ILE-HG21-HA3 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG22-HA3 - 317 103 172 171 174 # PROA-12-ILE-HG21-HA3 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 - 318 103 173 171 174 # PROA-12-ILE-HG22-HA3 PROA-12-ILE-CG2-CT3 PROA-12-ILE-HG23-HA3 - 319 95 169 175 176 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG11-HA2 - 320 95 169 175 177 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG12-HA2 - 321 81 169 175 178 # PROA-12-ILE-CB-CT1 PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 - 322 98 176 175 177 # PROA-12-ILE-HG11-HA2 PROA-12-ILE-CG1-CT2 PROA-12-ILE-HG12-HA2 - 323 97 176 175 178 # PROA-12-ILE-HG11-HA2 PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 - 324 97 177 175 178 # PROA-12-ILE-HG12-HA2 PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 - 325 102 175 178 179 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD1-HA3 - 326 102 175 178 180 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD2-HA3 - 327 102 175 178 181 # PROA-12-ILE-CG1-CT2 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 - 328 103 179 178 180 # PROA-12-ILE-HD1-HA3 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD2-HA3 - 329 103 179 178 181 # PROA-12-ILE-HD1-HA3 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 - 330 103 180 178 181 # PROA-12-ILE-HD2-HA3 PROA-12-ILE-CD-CT3 PROA-12-ILE-HD3-HA3 - 331 186 167 182 183 # PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C PROA-12-ILE-O-O - 332 146 167 182 184 # PROA-12-ILE-CA-CT1 PROA-12-ILE-C-C PROA-13-ALA-N-NH1 - 333 188 183 182 184 # PROA-12-ILE-O-O PROA-12-ILE-C-C PROA-13-ALA-N-NH1 - 334 82 182 184 185 # PROA-12-ILE-C-C PROA-13-ALA-N-NH1 PROA-13-ALA-HN-H - 335 64 182 184 186 # PROA-12-ILE-C-C PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 - 336 83 185 184 186 # PROA-13-ALA-HN-H PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 - 337 154 184 186 187 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 PROA-13-ALA-HA-HB1 - 338 153 184 186 188 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 - 339 148 184 186 192 # PROA-13-ALA-N-NH1 PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C - 340 109 187 186 188 # PROA-13-ALA-HA-HB1 PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 - 341 104 187 186 192 # PROA-13-ALA-HA-HB1 PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C - 342 76 188 186 192 # PROA-13-ALA-CB-CT3 PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C - 343 101 186 188 189 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB1-HA3 - 344 101 186 188 190 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB2-HA3 - 345 101 186 188 191 # PROA-13-ALA-CA-CT1 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 - 346 103 189 188 190 # PROA-13-ALA-HB1-HA3 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB2-HA3 - 347 103 189 188 191 # PROA-13-ALA-HB1-HA3 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 - 348 103 190 188 191 # PROA-13-ALA-HB2-HA3 PROA-13-ALA-CB-CT3 PROA-13-ALA-HB3-HA3 - 349 186 186 192 193 # PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C PROA-13-ALA-O-O - 350 146 186 192 194 # PROA-13-ALA-CA-CT1 PROA-13-ALA-C-C PROA-14-ARG-N-NH1 - 351 188 193 192 194 # PROA-13-ALA-O-O PROA-13-ALA-C-C PROA-14-ARG-N-NH1 - 352 82 192 194 195 # PROA-13-ALA-C-C PROA-14-ARG-N-NH1 PROA-14-ARG-HN-H - 353 64 192 194 196 # PROA-13-ALA-C-C PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 - 354 83 195 194 196 # PROA-14-ARG-HN-H PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 - 355 154 194 196 197 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 PROA-14-ARG-HA-HB1 - 356 151 194 196 198 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 - 357 148 194 196 216 # PROA-14-ARG-N-NH1 PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C - 358 107 197 196 198 # PROA-14-ARG-HA-HB1 PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 - 359 104 197 196 216 # PROA-14-ARG-HA-HB1 PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C - 360 67 198 196 216 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C - 361 95 196 198 199 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 PROA-14-ARG-HB1-HA2 - 362 95 196 198 200 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 PROA-14-ARG-HB2-HA2 - 363 69 196 198 201 # PROA-14-ARG-CA-CT1 PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 - 364 98 199 198 200 # PROA-14-ARG-HB1-HA2 PROA-14-ARG-CB-CT2 PROA-14-ARG-HB2-HA2 - 365 96 199 198 201 # PROA-14-ARG-HB1-HA2 PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 - 366 96 200 198 201 # PROA-14-ARG-HB2-HA2 PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 - 367 96 198 201 202 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 PROA-14-ARG-HG1-HA2 - 368 96 198 201 203 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 PROA-14-ARG-HG2-HA2 - 369 70 198 201 204 # PROA-14-ARG-CB-CT2 PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 - 370 98 202 201 203 # PROA-14-ARG-HG1-HA2 PROA-14-ARG-CG-CT2 PROA-14-ARG-HG2-HA2 - 371 96 202 201 204 # PROA-14-ARG-HG1-HA2 PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 - 372 96 203 201 204 # PROA-14-ARG-HG2-HA2 PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 - 373 96 201 204 205 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 PROA-14-ARG-HD1-HA2 - 374 96 201 204 206 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 PROA-14-ARG-HD2-HA2 - 375 144 201 204 207 # PROA-14-ARG-CG-CT2 PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 - 376 98 205 204 206 # PROA-14-ARG-HD1-HA2 PROA-14-ARG-CD-CT2 PROA-14-ARG-HD2-HA2 - 377 145 205 204 207 # PROA-14-ARG-HD1-HA2 PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 - 378 145 206 204 207 # PROA-14-ARG-HD2-HA2 PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 - 379 113 204 207 208 # PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 PROA-14-ARG-HE-HC - 380 71 204 207 209 # PROA-14-ARG-CD-CT2 PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C - 381 112 208 207 209 # PROA-14-ARG-HE-HC PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C - 382 143 207 209 210 # PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 - 383 143 207 209 213 # PROA-14-ARG-NE-NC2 PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 - 384 143 210 209 213 # PROA-14-ARG-NH1-NC2 PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 - 385 112 209 210 211 # PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH11-HC - 386 112 209 210 212 # PROA-14-ARG-CZ-C PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH12-HC - 387 114 211 210 212 # PROA-14-ARG-HH11-HC PROA-14-ARG-NH1-NC2 PROA-14-ARG-HH12-HC - 388 112 209 213 214 # PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH21-HC - 389 112 209 213 215 # PROA-14-ARG-CZ-C PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH22-HC - 390 114 214 213 215 # PROA-14-ARG-HH21-HC PROA-14-ARG-NH2-NC2 PROA-14-ARG-HH22-HC - 391 186 196 216 217 # PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C PROA-14-ARG-O-O - 392 146 196 216 218 # PROA-14-ARG-CA-CT1 PROA-14-ARG-C-C PROA-15-ASN-N-NH1 - 393 188 217 216 218 # PROA-14-ARG-O-O PROA-14-ARG-C-C PROA-15-ASN-N-NH1 - 394 82 216 218 219 # PROA-14-ARG-C-C PROA-15-ASN-N-NH1 PROA-15-ASN-HN-H - 395 64 216 218 220 # PROA-14-ARG-C-C PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 - 396 83 219 218 220 # PROA-15-ASN-HN-H PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 - 397 154 218 220 221 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 PROA-15-ASN-HA-HB1 - 398 151 218 220 222 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 - 399 148 218 220 230 # PROA-15-ASN-N-NH1 PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C - 400 107 221 220 222 # PROA-15-ASN-HA-HB1 PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 - 401 104 221 220 230 # PROA-15-ASN-HA-HB1 PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C - 402 67 222 220 230 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C - 403 95 220 222 223 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 PROA-15-ASN-HB1-HA2 - 404 95 220 222 224 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 PROA-15-ASN-HB2-HA2 - 405 60 220 222 225 # PROA-15-ASN-CA-CT1 PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC - 406 98 223 222 224 # PROA-15-ASN-HB1-HA2 PROA-15-ASN-CB-CT2 PROA-15-ASN-HB2-HA2 - 407 93 223 222 225 # PROA-15-ASN-HB1-HA2 PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC - 408 93 224 222 225 # PROA-15-ASN-HB2-HA2 PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC - 409 189 222 225 226 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC PROA-15-ASN-OD1-O - 410 157 222 225 227 # PROA-15-ASN-CB-CT2 PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 - 411 190 226 225 227 # PROA-15-ASN-OD1-O PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 - 412 85 225 227 228 # PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD21-H - 413 85 225 227 229 # PROA-15-ASN-CG-CC PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD22-H - 414 86 228 227 229 # PROA-15-ASN-HD21-H PROA-15-ASN-ND2-NH2 PROA-15-ASN-HD22-H - 415 186 220 230 231 # PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C PROA-15-ASN-O-O - 416 146 220 230 232 # PROA-15-ASN-CA-CT1 PROA-15-ASN-C-C PROA-16-CYS-N-NH1 - 417 188 231 230 232 # PROA-15-ASN-O-O PROA-15-ASN-C-C PROA-16-CYS-N-NH1 - 418 82 230 232 233 # PROA-15-ASN-C-C PROA-16-CYS-N-NH1 PROA-16-CYS-HN-H - 419 64 230 232 234 # PROA-15-ASN-C-C PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 - 420 83 233 232 234 # PROA-16-CYS-HN-H PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 - 421 154 232 234 235 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 PROA-16-CYS-HA-HB1 - 422 151 232 234 236 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 - 423 148 232 234 241 # PROA-16-CYS-N-NH1 PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C - 424 107 235 234 236 # PROA-16-CYS-HA-HB1 PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 - 425 104 235 234 241 # PROA-16-CYS-HA-HB1 PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C - 426 67 236 234 241 # PROA-16-CYS-CB-CT2 PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C - 427 95 234 236 237 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 PROA-16-CYS-HB1-HA2 - 428 95 234 236 238 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 PROA-16-CYS-HB2-HA2 - 429 203 234 236 239 # PROA-16-CYS-CA-CT1 PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S - 430 98 237 236 238 # PROA-16-CYS-HB1-HA2 PROA-16-CYS-CB-CT2 PROA-16-CYS-HB2-HA2 - 431 204 237 236 239 # PROA-16-CYS-HB1-HA2 PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S - 432 204 238 236 239 # PROA-16-CYS-HB2-HA2 PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S - 433 141 236 239 240 # PROA-16-CYS-CB-CT2 PROA-16-CYS-SG-S PROA-16-CYS-HG1-HS - 434 186 234 241 242 # PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C PROA-16-CYS-O-O - 435 146 234 241 243 # PROA-16-CYS-CA-CT1 PROA-16-CYS-C-C PROA-17-ARG-N-NH1 - 436 188 242 241 243 # PROA-16-CYS-O-O PROA-16-CYS-C-C PROA-17-ARG-N-NH1 - 437 82 241 243 244 # PROA-16-CYS-C-C PROA-17-ARG-N-NH1 PROA-17-ARG-HN-H - 438 64 241 243 245 # PROA-16-CYS-C-C PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 - 439 83 244 243 245 # PROA-17-ARG-HN-H PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 - 440 154 243 245 246 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 PROA-17-ARG-HA-HB1 - 441 151 243 245 247 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 - 442 148 243 245 265 # PROA-17-ARG-N-NH1 PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C - 443 107 246 245 247 # PROA-17-ARG-HA-HB1 PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 - 444 104 246 245 265 # PROA-17-ARG-HA-HB1 PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C - 445 67 247 245 265 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C - 446 95 245 247 248 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 PROA-17-ARG-HB1-HA2 - 447 95 245 247 249 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 PROA-17-ARG-HB2-HA2 - 448 69 245 247 250 # PROA-17-ARG-CA-CT1 PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 - 449 98 248 247 249 # PROA-17-ARG-HB1-HA2 PROA-17-ARG-CB-CT2 PROA-17-ARG-HB2-HA2 - 450 96 248 247 250 # PROA-17-ARG-HB1-HA2 PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 - 451 96 249 247 250 # PROA-17-ARG-HB2-HA2 PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 - 452 96 247 250 251 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 PROA-17-ARG-HG1-HA2 - 453 96 247 250 252 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 PROA-17-ARG-HG2-HA2 - 454 70 247 250 253 # PROA-17-ARG-CB-CT2 PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 - 455 98 251 250 252 # PROA-17-ARG-HG1-HA2 PROA-17-ARG-CG-CT2 PROA-17-ARG-HG2-HA2 - 456 96 251 250 253 # PROA-17-ARG-HG1-HA2 PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 - 457 96 252 250 253 # PROA-17-ARG-HG2-HA2 PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 - 458 96 250 253 254 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 PROA-17-ARG-HD1-HA2 - 459 96 250 253 255 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 PROA-17-ARG-HD2-HA2 - 460 144 250 253 256 # PROA-17-ARG-CG-CT2 PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 - 461 98 254 253 255 # PROA-17-ARG-HD1-HA2 PROA-17-ARG-CD-CT2 PROA-17-ARG-HD2-HA2 - 462 145 254 253 256 # PROA-17-ARG-HD1-HA2 PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 - 463 145 255 253 256 # PROA-17-ARG-HD2-HA2 PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 - 464 113 253 256 257 # PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 PROA-17-ARG-HE-HC - 465 71 253 256 258 # PROA-17-ARG-CD-CT2 PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C - 466 112 257 256 258 # PROA-17-ARG-HE-HC PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C - 467 143 256 258 259 # PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 - 468 143 256 258 262 # PROA-17-ARG-NE-NC2 PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 - 469 143 259 258 262 # PROA-17-ARG-NH1-NC2 PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 - 470 112 258 259 260 # PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH11-HC - 471 112 258 259 261 # PROA-17-ARG-CZ-C PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH12-HC - 472 114 260 259 261 # PROA-17-ARG-HH11-HC PROA-17-ARG-NH1-NC2 PROA-17-ARG-HH12-HC - 473 112 258 262 263 # PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH21-HC - 474 112 258 262 264 # PROA-17-ARG-CZ-C PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH22-HC - 475 114 263 262 264 # PROA-17-ARG-HH21-HC PROA-17-ARG-NH2-NC2 PROA-17-ARG-HH22-HC - 476 186 245 265 266 # PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C PROA-17-ARG-O-O - 477 146 245 265 267 # PROA-17-ARG-CA-CT1 PROA-17-ARG-C-C PROA-18-ALA-N-NH1 - 478 188 266 265 267 # PROA-17-ARG-O-O PROA-17-ARG-C-C PROA-18-ALA-N-NH1 - 479 82 265 267 268 # PROA-17-ARG-C-C PROA-18-ALA-N-NH1 PROA-18-ALA-HN-H - 480 64 265 267 269 # PROA-17-ARG-C-C PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 - 481 83 268 267 269 # PROA-18-ALA-HN-H PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 - 482 154 267 269 270 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 PROA-18-ALA-HA-HB1 - 483 153 267 269 271 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 - 484 149 267 269 275 # PROA-18-ALA-N-NH1 PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC - 485 109 270 269 271 # PROA-18-ALA-HA-HB1 PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 - 486 105 270 269 275 # PROA-18-ALA-HA-HB1 PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC - 487 77 271 269 275 # PROA-18-ALA-CB-CT3 PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC - 488 101 269 271 272 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB1-HA3 - 489 101 269 271 273 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB2-HA3 - 490 101 269 271 274 # PROA-18-ALA-CA-CT1 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 - 491 103 272 271 273 # PROA-18-ALA-HB1-HA3 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB2-HA3 - 492 103 272 271 274 # PROA-18-ALA-HB1-HA3 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 - 493 103 273 271 274 # PROA-18-ALA-HB2-HA3 PROA-18-ALA-CB-CT3 PROA-18-ALA-HB3-HA3 - 494 191 269 275 276 # PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC PROA-18-ALA-OT1-OC - 495 191 269 275 277 # PROA-18-ALA-CA-CT1 PROA-18-ALA-C-CC PROA-18-ALA-OT2-OC - 496 193 276 275 277 # PROA-18-ALA-OT1-OC PROA-18-ALA-C-CC PROA-18-ALA-OT2-OC - 497 123 278 279 280 # DNAA-1-ADE-H5T-HN5 DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B - 498 138 279 280 281 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5'-HN8 - 499 138 279 280 282 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5''-HN8 - 500 45 279 280 283 # DNAA-1-ADE-O5'-ON5 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 - 501 136 281 280 282 # DNAA-1-ADE-H5'-HN8 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-H5''-HN8 - 502 135 281 280 283 # DNAA-1-ADE-H5'-HN8 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 - 503 135 282 280 283 # DNAA-1-ADE-H5''-HN8 DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 - 504 126 280 283 284 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-H4'-HN7 - 505 199 280 283 285 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 - 506 41 280 283 305 # DNAA-1-ADE-C5'-CN8B DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 - 507 129 284 283 285 # DNAA-1-ADE-H4'-HN7 DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 - 508 124 284 283 305 # DNAA-1-ADE-H4'-HN7 DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 - 509 43 285 283 305 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 - 510 47 283 285 286 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B - 511 132 285 286 287 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-H1'-HN7 - 512 201 285 286 288 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 - 513 200 285 286 302 # DNAA-1-ADE-O4'-ON6 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 - 514 130 287 286 288 # DNAA-1-ADE-H1'-HN7 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 - 515 52 287 286 302 # DNAA-1-ADE-H1'-HN7 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 - 516 53 288 286 302 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 - 517 23 286 288 291 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 - 518 35 286 288 297 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 - 519 22 291 288 297 # DNAA-1-ADE-C8-CN4 DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 - 520 33 290 289 297 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C4-CN5 - 521 12 290 289 298 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 - 522 11 297 289 298 # DNAA-1-ADE-C4-CN5 DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 - 523 27 289 290 291 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C8-CN4 - 524 168 288 291 290 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 DNAA-1-ADE-N7-NN4 - 525 167 288 291 292 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C8-CN4 DNAA-1-ADE-H8-HN3 - 526 178 290 291 292 # DNAA-1-ADE-N7-NN4 DNAA-1-ADE-C8-CN4 DNAA-1-ADE-H8-HN3 - 527 15 294 293 298 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C6-CN2 - 528 121 293 294 295 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C2-CN4 DNAA-1-ADE-H2-HN3 - 529 177 293 294 296 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A - 530 121 295 294 296 # DNAA-1-ADE-H2-HN3 DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A - 531 26 294 296 297 # DNAA-1-ADE-C2-CN4 DNAA-1-ADE-N3-NN3A DNAA-1-ADE-C4-CN5 - 532 31 288 297 289 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 DNAA-1-ADE-C5-CN5 - 533 169 288 297 296 # DNAA-1-ADE-N9-NN2 DNAA-1-ADE-C4-CN5 DNAA-1-ADE-N3-NN3A - 534 32 289 297 296 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C4-CN5 DNAA-1-ADE-N3-NN3A - 535 30 289 298 293 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N1-NN3A - 536 29 289 298 299 # DNAA-1-ADE-C5-CN5 DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 - 537 176 293 298 299 # DNAA-1-ADE-N1-NN3A DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 - 538 13 298 299 300 # DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H61-HN1 - 539 13 298 299 301 # DNAA-1-ADE-C6-CN2 DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H62-HN1 - 540 118 300 299 301 # DNAA-1-ADE-H61-HN1 DNAA-1-ADE-N6-NN1 DNAA-1-ADE-H62-HN1 - 541 49 286 302 303 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2''-HN8 - 542 49 286 302 304 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2'-HN8 - 543 48 286 302 305 # DNAA-1-ADE-C1'-CN7B DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 - 544 134 303 302 304 # DNAA-1-ADE-H2''-HN8 DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-H2'-HN8 - 545 133 303 302 305 # DNAA-1-ADE-H2''-HN8 DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 - 546 133 304 302 305 # DNAA-1-ADE-H2'-HN8 DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 - 547 50 283 305 302 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-C2'-CN8 - 548 124 283 305 306 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-H3'-HN7 - 549 42 283 305 307 # DNAA-1-ADE-C4'-CN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 - 550 125 302 305 306 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-H3'-HN7 - 551 51 302 305 307 # DNAA-1-ADE-C2'-CN8 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 - 552 127 306 305 307 # DNAA-1-ADE-H3'-HN7 DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 - 553 46 305 307 308 # DNAA-1-ADE-C3'-CN7 DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 - 554 195 307 308 309 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 DNAA-2-CYT-O1P-ON3 - 555 195 307 308 310 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 DNAA-2-CYT-O2P-ON3 - 556 194 307 308 311 # DNAA-1-ADE-O3'-ON2 DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 - 557 196 309 308 310 # DNAA-2-CYT-O1P-ON3 DNAA-2-CYT-P-P2 DNAA-2-CYT-O2P-ON3 - 558 195 309 308 311 # DNAA-2-CYT-O1P-ON3 DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 - 559 195 310 308 311 # DNAA-2-CYT-O2P-ON3 DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 - 560 55 308 311 312 # DNAA-2-CYT-P-P2 DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B - 561 137 311 312 313 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5'-HN8 - 562 137 311 312 314 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5''-HN8 - 563 44 311 312 315 # DNAA-2-CYT-O5'-ON2 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 - 564 136 313 312 314 # DNAA-2-CYT-H5'-HN8 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-H5''-HN8 - 565 135 313 312 315 # DNAA-2-CYT-H5'-HN8 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 - 566 135 314 312 315 # DNAA-2-CYT-H5''-HN8 DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 - 567 126 312 315 316 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-H4'-HN7 - 568 199 312 315 317 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 - 569 41 312 315 335 # DNAA-2-CYT-C5'-CN8B DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 - 570 129 316 315 317 # DNAA-2-CYT-H4'-HN7 DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 - 571 124 316 315 335 # DNAA-2-CYT-H4'-HN7 DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 - 572 43 317 315 335 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 - 573 47 315 317 318 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B - 574 132 317 318 319 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-H1'-HN7 - 575 201 317 318 320 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 - 576 200 317 318 332 # DNAA-2-CYT-O4'-ON6 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 - 577 130 319 318 320 # DNAA-2-CYT-H1'-HN7 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 - 578 52 319 318 332 # DNAA-2-CYT-H1'-HN7 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 - 579 53 320 318 332 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 - 580 21 318 320 321 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 - 581 5 318 320 325 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 - 582 4 321 320 325 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 - 583 119 320 321 322 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 DNAA-2-CYT-H6-HN3 - 584 20 320 321 323 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 - 585 19 322 321 323 # DNAA-2-CYT-H6-HN3 DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 - 586 19 321 323 324 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 DNAA-2-CYT-H5-HN3 - 587 9 321 323 328 # DNAA-2-CYT-C6-CN3 DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 - 588 10 324 323 328 # DNAA-2-CYT-H5-HN3 DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 - 589 166 320 325 326 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 DNAA-2-CYT-O2-ON1C - 590 165 320 325 327 # DNAA-2-CYT-N1-NN2 DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 - 591 174 326 325 327 # DNAA-2-CYT-O2-ON1C DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 - 592 8 325 327 328 # DNAA-2-CYT-C2-CN1 DNAA-2-CYT-N3-NN3 DNAA-2-CYT-C4-CN2 - 593 18 323 328 327 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N3-NN3 - 594 17 323 328 329 # DNAA-2-CYT-C5-CN3 DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 - 595 175 327 328 329 # DNAA-2-CYT-N3-NN3 DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 - 596 13 328 329 330 # DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H41-HN1 - 597 13 328 329 331 # DNAA-2-CYT-C4-CN2 DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H42-HN1 - 598 118 330 329 331 # DNAA-2-CYT-H41-HN1 DNAA-2-CYT-N4-NN1 DNAA-2-CYT-H42-HN1 - 599 49 318 332 333 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2''-HN8 - 600 49 318 332 334 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2'-HN8 - 601 48 318 332 335 # DNAA-2-CYT-C1'-CN7B DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 - 602 134 333 332 334 # DNAA-2-CYT-H2''-HN8 DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-H2'-HN8 - 603 133 333 332 335 # DNAA-2-CYT-H2''-HN8 DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 - 604 133 334 332 335 # DNAA-2-CYT-H2'-HN8 DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 - 605 50 315 335 332 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-C2'-CN8 - 606 124 315 335 336 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-H3'-HN7 - 607 42 315 335 337 # DNAA-2-CYT-C4'-CN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 - 608 125 332 335 336 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-H3'-HN7 - 609 51 332 335 337 # DNAA-2-CYT-C2'-CN8 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 - 610 127 336 335 337 # DNAA-2-CYT-H3'-HN7 DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 - 611 46 335 337 338 # DNAA-2-CYT-C3'-CN7 DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 - 612 195 337 338 339 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 DNAA-3-GUA-O1P-ON3 - 613 195 337 338 340 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 DNAA-3-GUA-O2P-ON3 - 614 194 337 338 341 # DNAA-2-CYT-O3'-ON2 DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 - 615 196 339 338 340 # DNAA-3-GUA-O1P-ON3 DNAA-3-GUA-P-P2 DNAA-3-GUA-O2P-ON3 - 616 195 339 338 341 # DNAA-3-GUA-O1P-ON3 DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 - 617 195 340 338 341 # DNAA-3-GUA-O2P-ON3 DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 - 618 55 338 341 342 # DNAA-3-GUA-P-P2 DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B - 619 137 341 342 343 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5'-HN8 - 620 137 341 342 344 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5''-HN8 - 621 44 341 342 345 # DNAA-3-GUA-O5'-ON2 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 - 622 136 343 342 344 # DNAA-3-GUA-H5'-HN8 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-H5''-HN8 - 623 135 343 342 345 # DNAA-3-GUA-H5'-HN8 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 - 624 135 344 342 345 # DNAA-3-GUA-H5''-HN8 DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 - 625 126 342 345 346 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-H4'-HN7 - 626 199 342 345 347 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 - 627 41 342 345 368 # DNAA-3-GUA-C5'-CN8B DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 - 628 129 346 345 347 # DNAA-3-GUA-H4'-HN7 DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 - 629 124 346 345 368 # DNAA-3-GUA-H4'-HN7 DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 - 630 43 347 345 368 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 - 631 47 345 347 348 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B - 632 132 347 348 349 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-H1'-HN7 - 633 202 347 348 350 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B - 634 200 347 348 365 # DNAA-3-GUA-O4'-ON6 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 - 635 131 349 348 350 # DNAA-3-GUA-H1'-HN7 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B - 636 52 349 348 365 # DNAA-3-GUA-H1'-HN7 DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 - 637 54 350 348 365 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 - 638 36 348 350 351 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 - 639 25 348 350 363 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 - 640 24 351 350 363 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 - 641 171 350 351 355 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N3-NN3G - 642 39 350 351 361 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G - 643 40 355 351 361 # DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G - 644 118 353 352 354 # DNAA-3-GUA-H21-HN1 DNAA-3-GUA-N2-NN1 DNAA-3-GUA-H22-HN1 - 645 13 353 352 356 # DNAA-3-GUA-H21-HN1 DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 - 646 13 354 352 356 # DNAA-3-GUA-H22-HN1 DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 - 647 16 351 355 356 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C2-CN2 - 648 164 352 356 355 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N3-NN3G - 649 163 352 356 357 # DNAA-3-GUA-N2-NN1 DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G - 650 173 355 356 357 # DNAA-3-GUA-N3-NN3G DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G - 651 14 356 357 358 # DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G DNAA-3-GUA-H1-HN2 - 652 6 356 357 359 # DNAA-3-GUA-C2-CN2 DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 - 653 7 358 357 359 # DNAA-3-GUA-H1-HN2 DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 - 654 172 357 359 360 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 DNAA-3-GUA-O6-ON1 - 655 37 357 359 361 # DNAA-3-GUA-N1-NN2G DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G - 656 38 360 359 361 # DNAA-3-GUA-O6-ON1 DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G - 657 2 351 361 359 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G DNAA-3-GUA-C6-CN1 - 658 34 351 361 362 # DNAA-3-GUA-C4-CN5 DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 - 659 3 359 361 362 # DNAA-3-GUA-C6-CN1 DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 - 660 28 361 362 363 # DNAA-3-GUA-C5-CN5G DNAA-3-GUA-N7-NN4 DNAA-3-GUA-C8-CN4 - 661 170 350 363 362 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 DNAA-3-GUA-N7-NN4 - 662 120 350 363 364 # DNAA-3-GUA-N9-NN2B DNAA-3-GUA-C8-CN4 DNAA-3-GUA-H8-HN3 - 663 178 362 363 364 # DNAA-3-GUA-N7-NN4 DNAA-3-GUA-C8-CN4 DNAA-3-GUA-H8-HN3 - 664 49 348 365 366 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2''-HN8 - 665 49 348 365 367 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2'-HN8 - 666 48 348 365 368 # DNAA-3-GUA-C1'-CN7B DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 - 667 134 366 365 367 # DNAA-3-GUA-H2''-HN8 DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-H2'-HN8 - 668 133 366 365 368 # DNAA-3-GUA-H2''-HN8 DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 - 669 133 367 365 368 # DNAA-3-GUA-H2'-HN8 DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 - 670 50 345 368 365 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-C2'-CN8 - 671 124 345 368 369 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-H3'-HN7 - 672 42 345 368 370 # DNAA-3-GUA-C4'-CN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 - 673 125 365 368 369 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-H3'-HN7 - 674 51 365 368 370 # DNAA-3-GUA-C2'-CN8 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 - 675 127 369 368 370 # DNAA-3-GUA-H3'-HN7 DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 - 676 46 368 370 371 # DNAA-3-GUA-C3'-CN7 DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 - 677 195 370 371 372 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 DNAA-4-CYT-O1P-ON3 - 678 195 370 371 373 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 DNAA-4-CYT-O2P-ON3 - 679 194 370 371 374 # DNAA-3-GUA-O3'-ON2 DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 - 680 196 372 371 373 # DNAA-4-CYT-O1P-ON3 DNAA-4-CYT-P-P2 DNAA-4-CYT-O2P-ON3 - 681 195 372 371 374 # DNAA-4-CYT-O1P-ON3 DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 - 682 195 373 371 374 # DNAA-4-CYT-O2P-ON3 DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 - 683 55 371 374 375 # DNAA-4-CYT-P-P2 DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B - 684 137 374 375 376 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5'-HN8 - 685 137 374 375 377 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5''-HN8 - 686 44 374 375 378 # DNAA-4-CYT-O5'-ON2 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 - 687 136 376 375 377 # DNAA-4-CYT-H5'-HN8 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-H5''-HN8 - 688 135 376 375 378 # DNAA-4-CYT-H5'-HN8 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 - 689 135 377 375 378 # DNAA-4-CYT-H5''-HN8 DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 - 690 126 375 378 379 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-H4'-HN7 - 691 199 375 378 380 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 - 692 41 375 378 398 # DNAA-4-CYT-C5'-CN8B DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 - 693 129 379 378 380 # DNAA-4-CYT-H4'-HN7 DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 - 694 124 379 378 398 # DNAA-4-CYT-H4'-HN7 DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 - 695 43 380 378 398 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 - 696 47 378 380 381 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B - 697 132 380 381 382 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-H1'-HN7 - 698 201 380 381 383 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 - 699 200 380 381 395 # DNAA-4-CYT-O4'-ON6 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 - 700 130 382 381 383 # DNAA-4-CYT-H1'-HN7 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 - 701 52 382 381 395 # DNAA-4-CYT-H1'-HN7 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 - 702 53 383 381 395 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 - 703 21 381 383 384 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 - 704 5 381 383 388 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 - 705 4 384 383 388 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 - 706 119 383 384 385 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 DNAA-4-CYT-H6-HN3 - 707 20 383 384 386 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 - 708 19 385 384 386 # DNAA-4-CYT-H6-HN3 DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 - 709 19 384 386 387 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 DNAA-4-CYT-H5-HN3 - 710 9 384 386 391 # DNAA-4-CYT-C6-CN3 DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 - 711 10 387 386 391 # DNAA-4-CYT-H5-HN3 DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 - 712 166 383 388 389 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 DNAA-4-CYT-O2-ON1C - 713 165 383 388 390 # DNAA-4-CYT-N1-NN2 DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 - 714 174 389 388 390 # DNAA-4-CYT-O2-ON1C DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 - 715 8 388 390 391 # DNAA-4-CYT-C2-CN1 DNAA-4-CYT-N3-NN3 DNAA-4-CYT-C4-CN2 - 716 18 386 391 390 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N3-NN3 - 717 17 386 391 392 # DNAA-4-CYT-C5-CN3 DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 - 718 175 390 391 392 # DNAA-4-CYT-N3-NN3 DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 - 719 13 391 392 393 # DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H41-HN1 - 720 13 391 392 394 # DNAA-4-CYT-C4-CN2 DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H42-HN1 - 721 118 393 392 394 # DNAA-4-CYT-H41-HN1 DNAA-4-CYT-N4-NN1 DNAA-4-CYT-H42-HN1 - 722 49 381 395 396 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2''-HN8 - 723 49 381 395 397 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2'-HN8 - 724 48 381 395 398 # DNAA-4-CYT-C1'-CN7B DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 - 725 134 396 395 397 # DNAA-4-CYT-H2''-HN8 DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-H2'-HN8 - 726 133 396 395 398 # DNAA-4-CYT-H2''-HN8 DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 - 727 133 397 395 398 # DNAA-4-CYT-H2'-HN8 DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 - 728 50 378 398 395 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-C2'-CN8 - 729 124 378 398 399 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-H3'-HN7 - 730 42 378 398 400 # DNAA-4-CYT-C4'-CN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 - 731 125 395 398 399 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-H3'-HN7 - 732 51 395 398 400 # DNAA-4-CYT-C2'-CN8 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 - 733 127 399 398 400 # DNAA-4-CYT-H3'-HN7 DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 - 734 46 398 400 401 # DNAA-4-CYT-C3'-CN7 DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 - 735 195 400 401 402 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 DNAA-5-CYT-O1P-ON3 - 736 195 400 401 403 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 DNAA-5-CYT-O2P-ON3 - 737 194 400 401 404 # DNAA-4-CYT-O3'-ON2 DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 - 738 196 402 401 403 # DNAA-5-CYT-O1P-ON3 DNAA-5-CYT-P-P2 DNAA-5-CYT-O2P-ON3 - 739 195 402 401 404 # DNAA-5-CYT-O1P-ON3 DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 - 740 195 403 401 404 # DNAA-5-CYT-O2P-ON3 DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 - 741 55 401 404 405 # DNAA-5-CYT-P-P2 DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B - 742 137 404 405 406 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5'-HN8 - 743 137 404 405 407 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5''-HN8 - 744 44 404 405 408 # DNAA-5-CYT-O5'-ON2 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 - 745 136 406 405 407 # DNAA-5-CYT-H5'-HN8 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-H5''-HN8 - 746 135 406 405 408 # DNAA-5-CYT-H5'-HN8 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 - 747 135 407 405 408 # DNAA-5-CYT-H5''-HN8 DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 - 748 126 405 408 409 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-H4'-HN7 - 749 199 405 408 410 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 - 750 41 405 408 428 # DNAA-5-CYT-C5'-CN8B DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 - 751 129 409 408 410 # DNAA-5-CYT-H4'-HN7 DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 - 752 124 409 408 428 # DNAA-5-CYT-H4'-HN7 DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 - 753 43 410 408 428 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 - 754 47 408 410 411 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B - 755 132 410 411 412 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-H1'-HN7 - 756 201 410 411 413 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 - 757 200 410 411 425 # DNAA-5-CYT-O4'-ON6 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 - 758 130 412 411 413 # DNAA-5-CYT-H1'-HN7 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 - 759 52 412 411 425 # DNAA-5-CYT-H1'-HN7 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 - 760 53 413 411 425 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 - 761 21 411 413 414 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 - 762 5 411 413 418 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 - 763 4 414 413 418 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 - 764 119 413 414 415 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 DNAA-5-CYT-H6-HN3 - 765 20 413 414 416 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 - 766 19 415 414 416 # DNAA-5-CYT-H6-HN3 DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 - 767 19 414 416 417 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 DNAA-5-CYT-H5-HN3 - 768 9 414 416 421 # DNAA-5-CYT-C6-CN3 DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 - 769 10 417 416 421 # DNAA-5-CYT-H5-HN3 DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 - 770 166 413 418 419 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 DNAA-5-CYT-O2-ON1C - 771 165 413 418 420 # DNAA-5-CYT-N1-NN2 DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 - 772 174 419 418 420 # DNAA-5-CYT-O2-ON1C DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 - 773 8 418 420 421 # DNAA-5-CYT-C2-CN1 DNAA-5-CYT-N3-NN3 DNAA-5-CYT-C4-CN2 - 774 18 416 421 420 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N3-NN3 - 775 17 416 421 422 # DNAA-5-CYT-C5-CN3 DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 - 776 175 420 421 422 # DNAA-5-CYT-N3-NN3 DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 - 777 13 421 422 423 # DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H41-HN1 - 778 13 421 422 424 # DNAA-5-CYT-C4-CN2 DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H42-HN1 - 779 118 423 422 424 # DNAA-5-CYT-H41-HN1 DNAA-5-CYT-N4-NN1 DNAA-5-CYT-H42-HN1 - 780 49 411 425 426 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2''-HN8 - 781 49 411 425 427 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2'-HN8 - 782 48 411 425 428 # DNAA-5-CYT-C1'-CN7B DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 - 783 134 426 425 427 # DNAA-5-CYT-H2''-HN8 DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-H2'-HN8 - 784 133 426 425 428 # DNAA-5-CYT-H2''-HN8 DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 - 785 133 427 425 428 # DNAA-5-CYT-H2'-HN8 DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 - 786 50 408 428 425 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-C2'-CN8 - 787 124 408 428 429 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-H3'-HN7 - 788 197 408 428 430 # DNAA-5-CYT-C4'-CN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 - 789 125 425 428 429 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-H3'-HN7 - 790 198 425 428 430 # DNAA-5-CYT-C2'-CN8 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 - 791 128 429 428 430 # DNAA-5-CYT-H3'-HN7 DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 - 792 122 428 430 431 # DNAA-5-CYT-C3'-CN7 DNAA-5-CYT-O3'-ON5 DNAA-5-CYT-H3T-HN5 - 793 142 433 432 434 # SOLV-1-TIP3-H1-HT SOLV-1-TIP3-OH2-OT SOLV-1-TIP3-H2-HT - 794 142 436 435 437 # SOLV-2-TIP3-H1-HT SOLV-2-TIP3-OH2-OT SOLV-2-TIP3-H2-HT - 795 142 439 438 440 # SOLV-3-TIP3-H1-HT SOLV-3-TIP3-OH2-OT SOLV-3-TIP3-H2-HT - 796 142 442 441 443 # SOLV-4-TIP3-H1-HT SOLV-4-TIP3-OH2-OT SOLV-4-TIP3-H2-HT - 797 142 445 444 446 # SOLV-5-TIP3-H1-HT SOLV-5-TIP3-OH2-OT SOLV-5-TIP3-H2-HT - 798 142 448 447 449 # SOLV-6-TIP3-H1-HT SOLV-6-TIP3-OH2-OT SOLV-6-TIP3-H2-HT - 799 142 451 450 452 # SOLV-7-TIP3-H1-HT SOLV-7-TIP3-OH2-OT SOLV-7-TIP3-H2-HT - 800 142 454 453 455 # SOLV-8-TIP3-H1-HT SOLV-8-TIP3-OH2-OT SOLV-8-TIP3-H2-HT - 801 142 457 456 458 # SOLV-9-TIP3-H1-HT SOLV-9-TIP3-OH2-OT SOLV-9-TIP3-H2-HT - 802 142 460 459 461 # SOLV-10-TIP3-H1-HT SOLV-10-TIP3-OH2-OT SOLV-10-TIP3-H2-HT - 803 142 463 462 464 # SOLV-11-TIP3-H1-HT SOLV-11-TIP3-OH2-OT SOLV-11-TIP3-H2-HT - 804 142 466 465 467 # SOLV-12-TIP3-H1-HT SOLV-12-TIP3-OH2-OT SOLV-12-TIP3-H2-HT - 805 142 469 468 470 # SOLV-13-TIP3-H1-HT SOLV-13-TIP3-OH2-OT SOLV-13-TIP3-H2-HT - 806 142 472 471 473 # SOLV-14-TIP3-H1-HT SOLV-14-TIP3-OH2-OT SOLV-14-TIP3-H2-HT - 807 142 475 474 476 # SOLV-15-TIP3-H1-HT SOLV-15-TIP3-OH2-OT SOLV-15-TIP3-H2-HT - 808 142 478 477 479 # SOLV-16-TIP3-H1-HT SOLV-16-TIP3-OH2-OT SOLV-16-TIP3-H2-HT - 809 142 481 480 482 # SOLV-17-TIP3-H1-HT SOLV-17-TIP3-OH2-OT SOLV-17-TIP3-H2-HT - 810 142 484 483 485 # SOLV-18-TIP3-H1-HT SOLV-18-TIP3-OH2-OT SOLV-18-TIP3-H2-HT - 811 142 487 486 488 # SOLV-19-TIP3-H1-HT SOLV-19-TIP3-OH2-OT SOLV-19-TIP3-H2-HT - 812 142 490 489 491 # SOLV-20-TIP3-H1-HT SOLV-20-TIP3-OH2-OT SOLV-20-TIP3-H2-HT - 813 142 493 492 494 # SOLV-21-TIP3-H1-HT SOLV-21-TIP3-OH2-OT SOLV-21-TIP3-H2-HT - 814 142 496 495 497 # SOLV-22-TIP3-H1-HT SOLV-22-TIP3-OH2-OT SOLV-22-TIP3-H2-HT - 815 142 499 498 500 # SOLV-23-TIP3-H1-HT SOLV-23-TIP3-OH2-OT SOLV-23-TIP3-H2-HT - 816 142 502 501 503 # SOLV-24-TIP3-H1-HT SOLV-24-TIP3-OH2-OT SOLV-24-TIP3-H2-HT - 817 142 505 504 506 # SOLV-25-TIP3-H1-HT SOLV-25-TIP3-OH2-OT SOLV-25-TIP3-H2-HT - 818 142 508 507 509 # SOLV-26-TIP3-H1-HT SOLV-26-TIP3-OH2-OT SOLV-26-TIP3-H2-HT - 819 142 511 510 512 # SOLV-27-TIP3-H1-HT SOLV-27-TIP3-OH2-OT SOLV-27-TIP3-H2-HT - 820 142 514 513 515 # SOLV-28-TIP3-H1-HT SOLV-28-TIP3-OH2-OT SOLV-28-TIP3-H2-HT - 821 142 517 516 518 # SOLV-29-TIP3-H1-HT SOLV-29-TIP3-OH2-OT SOLV-29-TIP3-H2-HT - 822 142 520 519 521 # SOLV-30-TIP3-H1-HT SOLV-30-TIP3-OH2-OT SOLV-30-TIP3-H2-HT - 823 142 523 522 524 # SOLV-31-TIP3-H1-HT SOLV-31-TIP3-OH2-OT SOLV-31-TIP3-H2-HT - 824 142 526 525 527 # SOLV-32-TIP3-H1-HT SOLV-32-TIP3-OH2-OT SOLV-32-TIP3-H2-HT - 825 142 529 528 530 # SOLV-33-TIP3-H1-HT SOLV-33-TIP3-OH2-OT SOLV-33-TIP3-H2-HT - 826 142 532 531 533 # SOLV-34-TIP3-H1-HT SOLV-34-TIP3-OH2-OT SOLV-34-TIP3-H2-HT - 827 142 535 534 536 # SOLV-35-TIP3-H1-HT SOLV-35-TIP3-OH2-OT SOLV-35-TIP3-H2-HT - 828 142 538 537 539 # SOLV-36-TIP3-H1-HT SOLV-36-TIP3-OH2-OT SOLV-36-TIP3-H2-HT - 829 142 541 540 542 # SOLV-37-TIP3-H1-HT SOLV-37-TIP3-OH2-OT SOLV-37-TIP3-H2-HT - 830 142 544 543 545 # SOLV-38-TIP3-H1-HT SOLV-38-TIP3-OH2-OT SOLV-38-TIP3-H2-HT - 831 142 547 546 548 # SOLV-39-TIP3-H1-HT SOLV-39-TIP3-OH2-OT SOLV-39-TIP3-H2-HT - 832 142 550 549 551 # SOLV-40-TIP3-H1-HT SOLV-40-TIP3-OH2-OT SOLV-40-TIP3-H2-HT - 833 142 553 552 554 # SOLV-41-TIP3-H1-HT SOLV-41-TIP3-OH2-OT SOLV-41-TIP3-H2-HT - 834 142 556 555 557 # SOLV-42-TIP3-H1-HT SOLV-42-TIP3-OH2-OT SOLV-42-TIP3-H2-HT - 835 142 559 558 560 # SOLV-43-TIP3-H1-HT SOLV-43-TIP3-OH2-OT SOLV-43-TIP3-H2-HT - 836 142 562 561 563 # SOLV-44-TIP3-H1-HT SOLV-44-TIP3-OH2-OT SOLV-44-TIP3-H2-HT - 837 142 565 564 566 # SOLV-45-TIP3-H1-HT SOLV-45-TIP3-OH2-OT SOLV-45-TIP3-H2-HT - 838 142 568 567 569 # SOLV-46-TIP3-H1-HT SOLV-46-TIP3-OH2-OT SOLV-46-TIP3-H2-HT - 839 142 571 570 572 # SOLV-47-TIP3-H1-HT SOLV-47-TIP3-OH2-OT SOLV-47-TIP3-H2-HT - 840 142 574 573 575 # SOLV-48-TIP3-H1-HT SOLV-48-TIP3-OH2-OT SOLV-48-TIP3-H2-HT - 841 142 577 576 578 # SOLV-49-TIP3-H1-HT SOLV-49-TIP3-OH2-OT SOLV-49-TIP3-H2-HT - 842 142 580 579 581 # SOLV-50-TIP3-H1-HT SOLV-50-TIP3-OH2-OT SOLV-50-TIP3-H2-HT - 843 142 583 582 584 # SOLV-51-TIP3-H1-HT SOLV-51-TIP3-OH2-OT SOLV-51-TIP3-H2-HT - 844 142 586 585 587 # SOLV-52-TIP3-H1-HT SOLV-52-TIP3-OH2-OT SOLV-52-TIP3-H2-HT - 845 142 589 588 590 # SOLV-53-TIP3-H1-HT SOLV-53-TIP3-OH2-OT SOLV-53-TIP3-H2-HT - 846 142 592 591 593 # SOLV-54-TIP3-H1-HT SOLV-54-TIP3-OH2-OT SOLV-54-TIP3-H2-HT - 847 142 595 594 596 # SOLV-55-TIP3-H1-HT SOLV-55-TIP3-OH2-OT SOLV-55-TIP3-H2-HT - 848 142 598 597 599 # SOLV-56-TIP3-H1-HT SOLV-56-TIP3-OH2-OT SOLV-56-TIP3-H2-HT - 849 142 601 600 602 # SOLV-57-TIP3-H1-HT SOLV-57-TIP3-OH2-OT SOLV-57-TIP3-H2-HT - 850 142 604 603 605 # SOLV-58-TIP3-H1-HT SOLV-58-TIP3-OH2-OT SOLV-58-TIP3-H2-HT - 851 142 607 606 608 # SOLV-59-TIP3-H1-HT SOLV-59-TIP3-OH2-OT SOLV-59-TIP3-H2-HT - 852 142 610 609 611 # SOLV-60-TIP3-H1-HT SOLV-60-TIP3-OH2-OT SOLV-60-TIP3-H2-HT - 853 142 613 612 614 # SOLV-61-TIP3-H1-HT SOLV-61-TIP3-OH2-OT SOLV-61-TIP3-H2-HT - 854 142 616 615 617 # SOLV-62-TIP3-H1-HT SOLV-62-TIP3-OH2-OT SOLV-62-TIP3-H2-HT - 855 142 619 618 620 # SOLV-63-TIP3-H1-HT SOLV-63-TIP3-OH2-OT SOLV-63-TIP3-H2-HT - 856 142 622 621 623 # SOLV-64-TIP3-H1-HT SOLV-64-TIP3-OH2-OT SOLV-64-TIP3-H2-HT - 857 142 625 624 626 # SOLV-65-TIP3-H1-HT SOLV-65-TIP3-OH2-OT SOLV-65-TIP3-H2-HT - 858 142 628 627 629 # SOLV-66-TIP3-H1-HT SOLV-66-TIP3-OH2-OT SOLV-66-TIP3-H2-HT - 859 142 631 630 632 # SOLV-67-TIP3-H1-HT SOLV-67-TIP3-OH2-OT SOLV-67-TIP3-H2-HT - 860 142 634 633 635 # SOLV-68-TIP3-H1-HT SOLV-68-TIP3-OH2-OT SOLV-68-TIP3-H2-HT - 861 142 637 636 638 # SOLV-69-TIP3-H1-HT SOLV-69-TIP3-OH2-OT SOLV-69-TIP3-H2-HT - 862 142 640 639 641 # SOLV-70-TIP3-H1-HT SOLV-70-TIP3-OH2-OT SOLV-70-TIP3-H2-HT - 863 142 643 642 644 # SOLV-71-TIP3-H1-HT SOLV-71-TIP3-OH2-OT SOLV-71-TIP3-H2-HT - 864 142 646 645 647 # SOLV-72-TIP3-H1-HT SOLV-72-TIP3-OH2-OT SOLV-72-TIP3-H2-HT - 865 142 649 648 650 # SOLV-73-TIP3-H1-HT SOLV-73-TIP3-OH2-OT SOLV-73-TIP3-H2-HT - 866 142 652 651 653 # SOLV-74-TIP3-H1-HT SOLV-74-TIP3-OH2-OT SOLV-74-TIP3-H2-HT - 867 142 655 654 656 # SOLV-75-TIP3-H1-HT SOLV-75-TIP3-OH2-OT SOLV-75-TIP3-H2-HT - 868 142 658 657 659 # SOLV-76-TIP3-H1-HT SOLV-76-TIP3-OH2-OT SOLV-76-TIP3-H2-HT - 869 142 661 660 662 # SOLV-77-TIP3-H1-HT SOLV-77-TIP3-OH2-OT SOLV-77-TIP3-H2-HT - 870 142 664 663 665 # SOLV-78-TIP3-H1-HT SOLV-78-TIP3-OH2-OT SOLV-78-TIP3-H2-HT - 871 142 667 666 668 # SOLV-79-TIP3-H1-HT SOLV-79-TIP3-OH2-OT SOLV-79-TIP3-H2-HT - 872 142 670 669 671 # SOLV-80-TIP3-H1-HT SOLV-80-TIP3-OH2-OT SOLV-80-TIP3-H2-HT - 873 142 673 672 674 # SOLV-81-TIP3-H1-HT SOLV-81-TIP3-OH2-OT SOLV-81-TIP3-H2-HT - 874 142 676 675 677 # SOLV-82-TIP3-H1-HT SOLV-82-TIP3-OH2-OT SOLV-82-TIP3-H2-HT - 875 142 679 678 680 # SOLV-83-TIP3-H1-HT SOLV-83-TIP3-OH2-OT SOLV-83-TIP3-H2-HT - 876 142 682 681 683 # SOLV-84-TIP3-H1-HT SOLV-84-TIP3-OH2-OT SOLV-84-TIP3-H2-HT - 877 142 685 684 686 # SOLV-85-TIP3-H1-HT SOLV-85-TIP3-OH2-OT SOLV-85-TIP3-H2-HT - 878 142 688 687 689 # SOLV-86-TIP3-H1-HT SOLV-86-TIP3-OH2-OT SOLV-86-TIP3-H2-HT - 879 142 691 690 692 # SOLV-87-TIP3-H1-HT SOLV-87-TIP3-OH2-OT SOLV-87-TIP3-H2-HT - 880 142 694 693 695 # SOLV-88-TIP3-H1-HT SOLV-88-TIP3-OH2-OT SOLV-88-TIP3-H2-HT - 881 142 697 696 698 # SOLV-89-TIP3-H1-HT SOLV-89-TIP3-OH2-OT SOLV-89-TIP3-H2-HT - 882 142 700 699 701 # SOLV-90-TIP3-H1-HT SOLV-90-TIP3-OH2-OT SOLV-90-TIP3-H2-HT - 883 142 703 702 704 # SOLV-91-TIP3-H1-HT SOLV-91-TIP3-OH2-OT SOLV-91-TIP3-H2-HT - 884 142 706 705 707 # SOLV-92-TIP3-H1-HT SOLV-92-TIP3-OH2-OT SOLV-92-TIP3-H2-HT - 885 142 709 708 710 # SOLV-93-TIP3-H1-HT SOLV-93-TIP3-OH2-OT SOLV-93-TIP3-H2-HT - 886 142 712 711 713 # SOLV-94-TIP3-H1-HT SOLV-94-TIP3-OH2-OT SOLV-94-TIP3-H2-HT - 887 142 715 714 716 # SOLV-95-TIP3-H1-HT SOLV-95-TIP3-OH2-OT SOLV-95-TIP3-H2-HT - 888 142 718 717 719 # SOLV-96-TIP3-H1-HT SOLV-96-TIP3-OH2-OT SOLV-96-TIP3-H2-HT - 889 142 721 720 722 # SOLV-97-TIP3-H1-HT SOLV-97-TIP3-OH2-OT SOLV-97-TIP3-H2-HT - 890 142 724 723 725 # SOLV-98-TIP3-H1-HT SOLV-98-TIP3-OH2-OT SOLV-98-TIP3-H2-HT - 891 142 727 726 728 # SOLV-99-TIP3-H1-HT SOLV-99-TIP3-OH2-OT SOLV-99-TIP3-H2-HT - 892 142 730 729 731 # SOLV-100-TIP3-H1-HT SOLV-100-TIP3-OH2-OT SOLV-100-TIP3-H2-HT - 893 142 733 732 734 # SOLV-101-TIP3-H1-HT SOLV-101-TIP3-OH2-OT SOLV-101-TIP3-H2-HT - 894 142 736 735 737 # SOLV-102-TIP3-H1-HT SOLV-102-TIP3-OH2-OT SOLV-102-TIP3-H2-HT - 895 142 739 738 740 # SOLV-103-TIP3-H1-HT SOLV-103-TIP3-OH2-OT SOLV-103-TIP3-H2-HT - 896 142 742 741 743 # SOLV-104-TIP3-H1-HT SOLV-104-TIP3-OH2-OT SOLV-104-TIP3-H2-HT - 897 142 745 744 746 # SOLV-105-TIP3-H1-HT SOLV-105-TIP3-OH2-OT SOLV-105-TIP3-H2-HT - 898 142 748 747 749 # SOLV-106-TIP3-H1-HT SOLV-106-TIP3-OH2-OT SOLV-106-TIP3-H2-HT - 899 142 751 750 752 # SOLV-107-TIP3-H1-HT SOLV-107-TIP3-OH2-OT SOLV-107-TIP3-H2-HT - 900 142 754 753 755 # SOLV-108-TIP3-H1-HT SOLV-108-TIP3-OH2-OT SOLV-108-TIP3-H2-HT - 901 142 757 756 758 # SOLV-109-TIP3-H1-HT SOLV-109-TIP3-OH2-OT SOLV-109-TIP3-H2-HT - 902 142 760 759 761 # SOLV-110-TIP3-H1-HT SOLV-110-TIP3-OH2-OT SOLV-110-TIP3-H2-HT - 903 142 763 762 764 # SOLV-111-TIP3-H1-HT SOLV-111-TIP3-OH2-OT SOLV-111-TIP3-H2-HT - 904 142 766 765 767 # SOLV-112-TIP3-H1-HT SOLV-112-TIP3-OH2-OT SOLV-112-TIP3-H2-HT - 905 142 769 768 770 # SOLV-113-TIP3-H1-HT SOLV-113-TIP3-OH2-OT SOLV-113-TIP3-H2-HT - 906 142 772 771 773 # SOLV-114-TIP3-H1-HT SOLV-114-TIP3-OH2-OT SOLV-114-TIP3-H2-HT - 907 142 775 774 776 # SOLV-115-TIP3-H1-HT SOLV-115-TIP3-OH2-OT SOLV-115-TIP3-H2-HT - 908 142 778 777 779 # SOLV-116-TIP3-H1-HT SOLV-116-TIP3-OH2-OT SOLV-116-TIP3-H2-HT - 909 142 781 780 782 # SOLV-117-TIP3-H1-HT SOLV-117-TIP3-OH2-OT SOLV-117-TIP3-H2-HT - 910 142 784 783 785 # SOLV-118-TIP3-H1-HT SOLV-118-TIP3-OH2-OT SOLV-118-TIP3-H2-HT - 911 142 787 786 788 # SOLV-119-TIP3-H1-HT SOLV-119-TIP3-OH2-OT SOLV-119-TIP3-H2-HT - 912 142 790 789 791 # SOLV-120-TIP3-H1-HT SOLV-120-TIP3-OH2-OT SOLV-120-TIP3-H2-HT - 913 142 793 792 794 # SOLV-121-TIP3-H1-HT SOLV-121-TIP3-OH2-OT SOLV-121-TIP3-H2-HT - 914 142 796 795 797 # SOLV-122-TIP3-H1-HT SOLV-122-TIP3-OH2-OT SOLV-122-TIP3-H2-HT - 915 142 799 798 800 # SOLV-123-TIP3-H1-HT SOLV-123-TIP3-OH2-OT SOLV-123-TIP3-H2-HT - 916 142 802 801 803 # SOLV-124-TIP3-H1-HT SOLV-124-TIP3-OH2-OT SOLV-124-TIP3-H2-HT - 917 142 805 804 806 # SOLV-125-TIP3-H1-HT SOLV-125-TIP3-OH2-OT SOLV-125-TIP3-H2-HT - 918 142 808 807 809 # SOLV-126-TIP3-H1-HT SOLV-126-TIP3-OH2-OT SOLV-126-TIP3-H2-HT - 919 142 811 810 812 # SOLV-127-TIP3-H1-HT SOLV-127-TIP3-OH2-OT SOLV-127-TIP3-H2-HT - 920 142 814 813 815 # SOLV-128-TIP3-H1-HT SOLV-128-TIP3-OH2-OT SOLV-128-TIP3-H2-HT - 921 142 817 816 818 # SOLV-129-TIP3-H1-HT SOLV-129-TIP3-OH2-OT SOLV-129-TIP3-H2-HT - 922 142 820 819 821 # SOLV-130-TIP3-H1-HT SOLV-130-TIP3-OH2-OT SOLV-130-TIP3-H2-HT - 923 142 823 822 824 # SOLV-131-TIP3-H1-HT SOLV-131-TIP3-OH2-OT SOLV-131-TIP3-H2-HT - 924 142 826 825 827 # SOLV-132-TIP3-H1-HT SOLV-132-TIP3-OH2-OT SOLV-132-TIP3-H2-HT - 925 142 829 828 830 # SOLV-133-TIP3-H1-HT SOLV-133-TIP3-OH2-OT SOLV-133-TIP3-H2-HT - 926 142 832 831 833 # SOLV-134-TIP3-H1-HT SOLV-134-TIP3-OH2-OT SOLV-134-TIP3-H2-HT - 927 142 835 834 836 # SOLV-135-TIP3-H1-HT SOLV-135-TIP3-OH2-OT SOLV-135-TIP3-H2-HT - 928 142 838 837 839 # SOLV-136-TIP3-H1-HT SOLV-136-TIP3-OH2-OT SOLV-136-TIP3-H2-HT - 929 142 841 840 842 # SOLV-137-TIP3-H1-HT SOLV-137-TIP3-OH2-OT SOLV-137-TIP3-H2-HT - 930 142 844 843 845 # SOLV-138-TIP3-H1-HT SOLV-138-TIP3-OH2-OT SOLV-138-TIP3-H2-HT - 931 142 847 846 848 # SOLV-139-TIP3-H1-HT SOLV-139-TIP3-OH2-OT SOLV-139-TIP3-H2-HT - 932 142 850 849 851 # SOLV-140-TIP3-H1-HT SOLV-140-TIP3-OH2-OT SOLV-140-TIP3-H2-HT - 933 142 853 852 854 # SOLV-141-TIP3-H1-HT SOLV-141-TIP3-OH2-OT SOLV-141-TIP3-H2-HT - 934 142 856 855 857 # SOLV-142-TIP3-H1-HT SOLV-142-TIP3-OH2-OT SOLV-142-TIP3-H2-HT - 935 142 859 858 860 # SOLV-143-TIP3-H1-HT SOLV-143-TIP3-OH2-OT SOLV-143-TIP3-H2-HT - 936 142 862 861 863 # SOLV-144-TIP3-H1-HT SOLV-144-TIP3-OH2-OT SOLV-144-TIP3-H2-HT - 937 142 865 864 866 # SOLV-145-TIP3-H1-HT SOLV-145-TIP3-OH2-OT SOLV-145-TIP3-H2-HT - 938 142 868 867 869 # SOLV-146-TIP3-H1-HT SOLV-146-TIP3-OH2-OT SOLV-146-TIP3-H2-HT - 939 142 871 870 872 # SOLV-147-TIP3-H1-HT SOLV-147-TIP3-OH2-OT SOLV-147-TIP3-H2-HT - 940 142 874 873 875 # SOLV-148-TIP3-H1-HT SOLV-148-TIP3-OH2-OT SOLV-148-TIP3-H2-HT - 941 142 877 876 878 # SOLV-149-TIP3-H1-HT SOLV-149-TIP3-OH2-OT SOLV-149-TIP3-H2-HT - 942 142 880 879 881 # SOLV-150-TIP3-H1-HT SOLV-150-TIP3-OH2-OT SOLV-150-TIP3-H2-HT - 943 142 883 882 884 # SOLV-151-TIP3-H1-HT SOLV-151-TIP3-OH2-OT SOLV-151-TIP3-H2-HT - 944 142 886 885 887 # SOLV-152-TIP3-H1-HT SOLV-152-TIP3-OH2-OT SOLV-152-TIP3-H2-HT - 945 142 889 888 890 # SOLV-153-TIP3-H1-HT SOLV-153-TIP3-OH2-OT SOLV-153-TIP3-H2-HT - 946 142 892 891 893 # SOLV-154-TIP3-H1-HT SOLV-154-TIP3-OH2-OT SOLV-154-TIP3-H2-HT - 947 142 895 894 896 # SOLV-155-TIP3-H1-HT SOLV-155-TIP3-OH2-OT SOLV-155-TIP3-H2-HT - 948 142 898 897 899 # SOLV-156-TIP3-H1-HT SOLV-156-TIP3-OH2-OT SOLV-156-TIP3-H2-HT - 949 142 901 900 902 # SOLV-157-TIP3-H1-HT SOLV-157-TIP3-OH2-OT SOLV-157-TIP3-H2-HT - 950 142 904 903 905 # SOLV-158-TIP3-H1-HT SOLV-158-TIP3-OH2-OT SOLV-158-TIP3-H2-HT - 951 142 907 906 908 # SOLV-159-TIP3-H1-HT SOLV-159-TIP3-OH2-OT SOLV-159-TIP3-H2-HT - 952 142 910 909 911 # SOLV-160-TIP3-H1-HT SOLV-160-TIP3-OH2-OT SOLV-160-TIP3-H2-HT - 953 142 913 912 914 # SOLV-161-TIP3-H1-HT SOLV-161-TIP3-OH2-OT SOLV-161-TIP3-H2-HT - 954 142 916 915 917 # SOLV-162-TIP3-H1-HT SOLV-162-TIP3-OH2-OT SOLV-162-TIP3-H2-HT - 955 142 919 918 920 # SOLV-163-TIP3-H1-HT SOLV-163-TIP3-OH2-OT SOLV-163-TIP3-H2-HT - 956 142 922 921 923 # SOLV-164-TIP3-H1-HT SOLV-164-TIP3-OH2-OT SOLV-164-TIP3-H2-HT - 957 142 925 924 926 # SOLV-165-TIP3-H1-HT SOLV-165-TIP3-OH2-OT SOLV-165-TIP3-H2-HT - 958 142 928 927 929 # SOLV-166-TIP3-H1-HT SOLV-166-TIP3-OH2-OT SOLV-166-TIP3-H2-HT - 959 142 931 930 932 # SOLV-167-TIP3-H1-HT SOLV-167-TIP3-OH2-OT SOLV-167-TIP3-H2-HT - 960 142 934 933 935 # SOLV-168-TIP3-H1-HT SOLV-168-TIP3-OH2-OT SOLV-168-TIP3-H2-HT - 961 142 937 936 938 # SOLV-169-TIP3-H1-HT SOLV-169-TIP3-OH2-OT SOLV-169-TIP3-H2-HT - 962 142 940 939 941 # SOLV-170-TIP3-H1-HT SOLV-170-TIP3-OH2-OT SOLV-170-TIP3-H2-HT - 963 142 943 942 944 # SOLV-171-TIP3-H1-HT SOLV-171-TIP3-OH2-OT SOLV-171-TIP3-H2-HT - 964 142 946 945 947 # SOLV-172-TIP3-H1-HT SOLV-172-TIP3-OH2-OT SOLV-172-TIP3-H2-HT - 965 142 949 948 950 # SOLV-173-TIP3-H1-HT SOLV-173-TIP3-OH2-OT SOLV-173-TIP3-H2-HT - 966 142 952 951 953 # SOLV-174-TIP3-H1-HT SOLV-174-TIP3-OH2-OT SOLV-174-TIP3-H2-HT - 967 142 955 954 956 # SOLV-175-TIP3-H1-HT SOLV-175-TIP3-OH2-OT SOLV-175-TIP3-H2-HT - 968 142 958 957 959 # SOLV-176-TIP3-H1-HT SOLV-176-TIP3-OH2-OT SOLV-176-TIP3-H2-HT - 969 142 961 960 962 # SOLV-177-TIP3-H1-HT SOLV-177-TIP3-OH2-OT SOLV-177-TIP3-H2-HT - 970 142 964 963 965 # SOLV-178-TIP3-H1-HT SOLV-178-TIP3-OH2-OT SOLV-178-TIP3-H2-HT - 971 142 967 966 968 # SOLV-179-TIP3-H1-HT SOLV-179-TIP3-OH2-OT SOLV-179-TIP3-H2-HT - 972 142 970 969 971 # SOLV-180-TIP3-H1-HT SOLV-180-TIP3-OH2-OT SOLV-180-TIP3-H2-HT - 973 142 973 972 974 # SOLV-181-TIP3-H1-HT SOLV-181-TIP3-OH2-OT SOLV-181-TIP3-H2-HT - 974 142 976 975 977 # SOLV-182-TIP3-H1-HT SOLV-182-TIP3-OH2-OT SOLV-182-TIP3-H2-HT - 975 142 979 978 980 # SOLV-183-TIP3-H1-HT SOLV-183-TIP3-OH2-OT SOLV-183-TIP3-H2-HT - 976 142 982 981 983 # SOLV-184-TIP3-H1-HT SOLV-184-TIP3-OH2-OT SOLV-184-TIP3-H2-HT - 977 142 985 984 986 # SOLV-185-TIP3-H1-HT SOLV-185-TIP3-OH2-OT SOLV-185-TIP3-H2-HT - 978 142 988 987 989 # SOLV-186-TIP3-H1-HT SOLV-186-TIP3-OH2-OT SOLV-186-TIP3-H2-HT - 979 142 991 990 992 # SOLV-187-TIP3-H1-HT SOLV-187-TIP3-OH2-OT SOLV-187-TIP3-H2-HT - 980 142 994 993 995 # SOLV-188-TIP3-H1-HT SOLV-188-TIP3-OH2-OT SOLV-188-TIP3-H2-HT - 981 142 997 996 998 # SOLV-189-TIP3-H1-HT SOLV-189-TIP3-OH2-OT SOLV-189-TIP3-H2-HT - 982 142 1000 999 1001 # SOLV-190-TIP3-H1-HT SOLV-190-TIP3-OH2-OT SOLV-190-TIP3-H2-HT - 983 142 1003 1002 1004 # SOLV-191-TIP3-H1-HT SOLV-191-TIP3-OH2-OT SOLV-191-TIP3-H2-HT - 984 142 1006 1005 1007 # SOLV-192-TIP3-H1-HT SOLV-192-TIP3-OH2-OT SOLV-192-TIP3-H2-HT - 985 142 1009 1008 1010 # SOLV-193-TIP3-H1-HT SOLV-193-TIP3-OH2-OT SOLV-193-TIP3-H2-HT - 986 142 1012 1011 1013 # SOLV-194-TIP3-H1-HT SOLV-194-TIP3-OH2-OT SOLV-194-TIP3-H2-HT - 987 142 1015 1014 1016 # SOLV-195-TIP3-H1-HT SOLV-195-TIP3-OH2-OT SOLV-195-TIP3-H2-HT - 988 142 1018 1017 1019 # SOLV-196-TIP3-H1-HT SOLV-196-TIP3-OH2-OT SOLV-196-TIP3-H2-HT - 989 142 1021 1020 1022 # SOLV-197-TIP3-H1-HT SOLV-197-TIP3-OH2-OT SOLV-197-TIP3-H2-HT - 990 142 1024 1023 1025 # SOLV-198-TIP3-H1-HT SOLV-198-TIP3-OH2-OT SOLV-198-TIP3-H2-HT - 991 142 1027 1026 1028 # SOLV-199-TIP3-H1-HT SOLV-199-TIP3-OH2-OT SOLV-199-TIP3-H2-HT - 992 142 1030 1029 1031 # SOLV-200-TIP3-H1-HT SOLV-200-TIP3-OH2-OT SOLV-200-TIP3-H2-HT - 993 142 1033 1032 1034 # SOLV-201-TIP3-H1-HT SOLV-201-TIP3-OH2-OT SOLV-201-TIP3-H2-HT - 994 142 1036 1035 1037 # SOLV-202-TIP3-H1-HT SOLV-202-TIP3-OH2-OT SOLV-202-TIP3-H2-HT - 995 142 1039 1038 1040 # SOLV-203-TIP3-H1-HT SOLV-203-TIP3-OH2-OT SOLV-203-TIP3-H2-HT - 996 142 1042 1041 1043 # SOLV-204-TIP3-H1-HT SOLV-204-TIP3-OH2-OT SOLV-204-TIP3-H2-HT - 997 142 1045 1044 1046 # SOLV-205-TIP3-H1-HT SOLV-205-TIP3-OH2-OT SOLV-205-TIP3-H2-HT - 998 142 1048 1047 1049 # SOLV-206-TIP3-H1-HT SOLV-206-TIP3-OH2-OT SOLV-206-TIP3-H2-HT - 999 142 1051 1050 1052 # SOLV-207-TIP3-H1-HT SOLV-207-TIP3-OH2-OT SOLV-207-TIP3-H2-HT - 1000 142 1054 1053 1055 # SOLV-208-TIP3-H1-HT SOLV-208-TIP3-OH2-OT SOLV-208-TIP3-H2-HT - 1001 142 1057 1056 1058 # SOLV-209-TIP3-H1-HT SOLV-209-TIP3-OH2-OT SOLV-209-TIP3-H2-HT - 1002 142 1060 1059 1061 # SOLV-210-TIP3-H1-HT SOLV-210-TIP3-OH2-OT SOLV-210-TIP3-H2-HT - 1003 142 1063 1062 1064 # SOLV-211-TIP3-H1-HT SOLV-211-TIP3-OH2-OT SOLV-211-TIP3-H2-HT - 1004 142 1066 1065 1067 # SOLV-212-TIP3-H1-HT SOLV-212-TIP3-OH2-OT SOLV-212-TIP3-H2-HT - 1005 142 1069 1068 1070 # SOLV-213-TIP3-H1-HT SOLV-213-TIP3-OH2-OT SOLV-213-TIP3-H2-HT - 1006 142 1072 1071 1073 # SOLV-214-TIP3-H1-HT SOLV-214-TIP3-OH2-OT SOLV-214-TIP3-H2-HT - 1007 142 1075 1074 1076 # SOLV-215-TIP3-H1-HT SOLV-215-TIP3-OH2-OT SOLV-215-TIP3-H2-HT - 1008 142 1078 1077 1079 # SOLV-216-TIP3-H1-HT SOLV-216-TIP3-OH2-OT SOLV-216-TIP3-H2-HT - 1009 142 1081 1080 1082 # SOLV-217-TIP3-H1-HT SOLV-217-TIP3-OH2-OT SOLV-217-TIP3-H2-HT - 1010 142 1084 1083 1085 # SOLV-218-TIP3-H1-HT SOLV-218-TIP3-OH2-OT SOLV-218-TIP3-H2-HT - 1011 142 1087 1086 1088 # SOLV-219-TIP3-H1-HT SOLV-219-TIP3-OH2-OT SOLV-219-TIP3-H2-HT - 1012 142 1090 1089 1091 # SOLV-220-TIP3-H1-HT SOLV-220-TIP3-OH2-OT SOLV-220-TIP3-H2-HT - 1013 142 1093 1092 1094 # SOLV-221-TIP3-H1-HT SOLV-221-TIP3-OH2-OT SOLV-221-TIP3-H2-HT - 1014 142 1096 1095 1097 # SOLV-222-TIP3-H1-HT SOLV-222-TIP3-OH2-OT SOLV-222-TIP3-H2-HT - 1015 142 1099 1098 1100 # SOLV-223-TIP3-H1-HT SOLV-223-TIP3-OH2-OT SOLV-223-TIP3-H2-HT - 1016 142 1102 1101 1103 # SOLV-224-TIP3-H1-HT SOLV-224-TIP3-OH2-OT SOLV-224-TIP3-H2-HT - 1017 142 1105 1104 1106 # SOLV-225-TIP3-H1-HT SOLV-225-TIP3-OH2-OT SOLV-225-TIP3-H2-HT - 1018 142 1108 1107 1109 # SOLV-226-TIP3-H1-HT SOLV-226-TIP3-OH2-OT SOLV-226-TIP3-H2-HT - 1019 142 1111 1110 1112 # SOLV-227-TIP3-H1-HT SOLV-227-TIP3-OH2-OT SOLV-227-TIP3-H2-HT - 1020 142 1114 1113 1115 # SOLV-228-TIP3-H1-HT SOLV-228-TIP3-OH2-OT SOLV-228-TIP3-H2-HT - 1021 142 1117 1116 1118 # SOLV-229-TIP3-H1-HT SOLV-229-TIP3-OH2-OT SOLV-229-TIP3-H2-HT - 1022 142 1120 1119 1121 # SOLV-230-TIP3-H1-HT SOLV-230-TIP3-OH2-OT SOLV-230-TIP3-H2-HT - 1023 142 1123 1122 1124 # SOLV-231-TIP3-H1-HT SOLV-231-TIP3-OH2-OT SOLV-231-TIP3-H2-HT - 1024 142 1126 1125 1127 # SOLV-232-TIP3-H1-HT SOLV-232-TIP3-OH2-OT SOLV-232-TIP3-H2-HT - 1025 142 1129 1128 1130 # SOLV-233-TIP3-H1-HT SOLV-233-TIP3-OH2-OT SOLV-233-TIP3-H2-HT - 1026 142 1132 1131 1133 # SOLV-234-TIP3-H1-HT SOLV-234-TIP3-OH2-OT SOLV-234-TIP3-H2-HT - 1027 142 1135 1134 1136 # SOLV-235-TIP3-H1-HT SOLV-235-TIP3-OH2-OT SOLV-235-TIP3-H2-HT - 1028 142 1138 1137 1139 # SOLV-236-TIP3-H1-HT SOLV-236-TIP3-OH2-OT SOLV-236-TIP3-H2-HT - 1029 142 1141 1140 1142 # SOLV-237-TIP3-H1-HT SOLV-237-TIP3-OH2-OT SOLV-237-TIP3-H2-HT - 1030 142 1144 1143 1145 # SOLV-238-TIP3-H1-HT SOLV-238-TIP3-OH2-OT SOLV-238-TIP3-H2-HT - 1031 142 1147 1146 1148 # SOLV-239-TIP3-H1-HT SOLV-239-TIP3-OH2-OT SOLV-239-TIP3-H2-HT - 1032 142 1150 1149 1151 # SOLV-240-TIP3-H1-HT SOLV-240-TIP3-OH2-OT SOLV-240-TIP3-H2-HT - 1033 142 1153 1152 1154 # SOLV-241-TIP3-H1-HT SOLV-241-TIP3-OH2-OT SOLV-241-TIP3-H2-HT - 1034 142 1156 1155 1157 # SOLV-242-TIP3-H1-HT SOLV-242-TIP3-OH2-OT SOLV-242-TIP3-H2-HT - 1035 142 1159 1158 1160 # SOLV-243-TIP3-H1-HT SOLV-243-TIP3-OH2-OT SOLV-243-TIP3-H2-HT - 1036 142 1162 1161 1163 # SOLV-244-TIP3-H1-HT SOLV-244-TIP3-OH2-OT SOLV-244-TIP3-H2-HT - 1037 142 1165 1164 1166 # SOLV-245-TIP3-H1-HT SOLV-245-TIP3-OH2-OT SOLV-245-TIP3-H2-HT - 1038 142 1168 1167 1169 # SOLV-246-TIP3-H1-HT SOLV-246-TIP3-OH2-OT SOLV-246-TIP3-H2-HT - 1039 142 1171 1170 1172 # SOLV-247-TIP3-H1-HT SOLV-247-TIP3-OH2-OT SOLV-247-TIP3-H2-HT - 1040 142 1174 1173 1175 # SOLV-248-TIP3-H1-HT SOLV-248-TIP3-OH2-OT SOLV-248-TIP3-H2-HT - 1041 142 1177 1176 1178 # SOLV-249-TIP3-H1-HT SOLV-249-TIP3-OH2-OT SOLV-249-TIP3-H2-HT - 1042 142 1180 1179 1181 # SOLV-250-TIP3-H1-HT SOLV-250-TIP3-OH2-OT SOLV-250-TIP3-H2-HT - 1043 142 1183 1182 1184 # SOLV-251-TIP3-H1-HT SOLV-251-TIP3-OH2-OT SOLV-251-TIP3-H2-HT - 1044 142 1186 1185 1187 # SOLV-252-TIP3-H1-HT SOLV-252-TIP3-OH2-OT SOLV-252-TIP3-H2-HT - 1045 142 1189 1188 1190 # SOLV-253-TIP3-H1-HT SOLV-253-TIP3-OH2-OT SOLV-253-TIP3-H2-HT - 1046 142 1192 1191 1193 # SOLV-254-TIP3-H1-HT SOLV-254-TIP3-OH2-OT SOLV-254-TIP3-H2-HT - 1047 142 1195 1194 1196 # SOLV-255-TIP3-H1-HT SOLV-255-TIP3-OH2-OT SOLV-255-TIP3-H2-HT - 1048 142 1198 1197 1199 # SOLV-256-TIP3-H1-HT SOLV-256-TIP3-OH2-OT SOLV-256-TIP3-H2-HT - 1049 142 1201 1200 1202 # SOLV-257-TIP3-H1-HT SOLV-257-TIP3-OH2-OT SOLV-257-TIP3-H2-HT - 1050 142 1204 1203 1205 # SOLV-258-TIP3-H1-HT SOLV-258-TIP3-OH2-OT SOLV-258-TIP3-H2-HT - 1051 142 1207 1206 1208 # SOLV-259-TIP3-H1-HT SOLV-259-TIP3-OH2-OT SOLV-259-TIP3-H2-HT - 1052 142 1210 1209 1211 # SOLV-260-TIP3-H1-HT SOLV-260-TIP3-OH2-OT SOLV-260-TIP3-H2-HT - 1053 142 1213 1212 1214 # SOLV-261-TIP3-H1-HT SOLV-261-TIP3-OH2-OT SOLV-261-TIP3-H2-HT - 1054 142 1216 1215 1217 # SOLV-262-TIP3-H1-HT SOLV-262-TIP3-OH2-OT SOLV-262-TIP3-H2-HT - 1055 142 1219 1218 1220 # SOLV-263-TIP3-H1-HT SOLV-263-TIP3-OH2-OT SOLV-263-TIP3-H2-HT - 1056 142 1222 1221 1223 # SOLV-264-TIP3-H1-HT SOLV-264-TIP3-OH2-OT SOLV-264-TIP3-H2-HT - 1057 142 1225 1224 1226 # SOLV-265-TIP3-H1-HT SOLV-265-TIP3-OH2-OT SOLV-265-TIP3-H2-HT - 1058 142 1228 1227 1229 # SOLV-266-TIP3-H1-HT SOLV-266-TIP3-OH2-OT SOLV-266-TIP3-H2-HT - 1059 142 1231 1230 1232 # SOLV-267-TIP3-H1-HT SOLV-267-TIP3-OH2-OT SOLV-267-TIP3-H2-HT - 1060 142 1234 1233 1235 # SOLV-268-TIP3-H1-HT SOLV-268-TIP3-OH2-OT SOLV-268-TIP3-H2-HT - 1061 142 1237 1236 1238 # SOLV-269-TIP3-H1-HT SOLV-269-TIP3-OH2-OT SOLV-269-TIP3-H2-HT - 1062 142 1240 1239 1241 # SOLV-270-TIP3-H1-HT SOLV-270-TIP3-OH2-OT SOLV-270-TIP3-H2-HT - 1063 142 1243 1242 1244 # SOLV-271-TIP3-H1-HT SOLV-271-TIP3-OH2-OT SOLV-271-TIP3-H2-HT - 1064 142 1246 1245 1247 # SOLV-272-TIP3-H1-HT SOLV-272-TIP3-OH2-OT SOLV-272-TIP3-H2-HT - 1065 142 1249 1248 1250 # SOLV-273-TIP3-H1-HT SOLV-273-TIP3-OH2-OT SOLV-273-TIP3-H2-HT - 1066 142 1252 1251 1253 # SOLV-274-TIP3-H1-HT SOLV-274-TIP3-OH2-OT SOLV-274-TIP3-H2-HT - 1067 142 1255 1254 1256 # SOLV-275-TIP3-H1-HT SOLV-275-TIP3-OH2-OT SOLV-275-TIP3-H2-HT - 1068 142 1258 1257 1259 # SOLV-276-TIP3-H1-HT SOLV-276-TIP3-OH2-OT SOLV-276-TIP3-H2-HT - 1069 142 1261 1260 1262 # SOLV-277-TIP3-H1-HT SOLV-277-TIP3-OH2-OT SOLV-277-TIP3-H2-HT - 1070 142 1264 1263 1265 # SOLV-278-TIP3-H1-HT SOLV-278-TIP3-OH2-OT SOLV-278-TIP3-H2-HT - 1071 142 1267 1266 1268 # SOLV-279-TIP3-H1-HT SOLV-279-TIP3-OH2-OT SOLV-279-TIP3-H2-HT - 1072 142 1270 1269 1271 # SOLV-280-TIP3-H1-HT SOLV-280-TIP3-OH2-OT SOLV-280-TIP3-H2-HT - 1073 142 1273 1272 1274 # SOLV-281-TIP3-H1-HT SOLV-281-TIP3-OH2-OT SOLV-281-TIP3-H2-HT - 1074 142 1276 1275 1277 # SOLV-282-TIP3-H1-HT SOLV-282-TIP3-OH2-OT SOLV-282-TIP3-H2-HT - 1075 142 1279 1278 1280 # SOLV-283-TIP3-H1-HT SOLV-283-TIP3-OH2-OT SOLV-283-TIP3-H2-HT - 1076 142 1282 1281 1283 # SOLV-284-TIP3-H1-HT SOLV-284-TIP3-OH2-OT SOLV-284-TIP3-H2-HT - 1077 142 1285 1284 1286 # SOLV-285-TIP3-H1-HT SOLV-285-TIP3-OH2-OT SOLV-285-TIP3-H2-HT - 1078 142 1288 1287 1289 # SOLV-286-TIP3-H1-HT SOLV-286-TIP3-OH2-OT SOLV-286-TIP3-H2-HT - 1079 142 1291 1290 1292 # SOLV-287-TIP3-H1-HT SOLV-287-TIP3-OH2-OT SOLV-287-TIP3-H2-HT - 1080 142 1294 1293 1295 # SOLV-288-TIP3-H1-HT SOLV-288-TIP3-OH2-OT SOLV-288-TIP3-H2-HT - 1081 142 1297 1296 1298 # SOLV-289-TIP3-H1-HT SOLV-289-TIP3-OH2-OT SOLV-289-TIP3-H2-HT - 1082 142 1300 1299 1301 # SOLV-290-TIP3-H1-HT SOLV-290-TIP3-OH2-OT SOLV-290-TIP3-H2-HT - 1083 142 1303 1302 1304 # SOLV-291-TIP3-H1-HT SOLV-291-TIP3-OH2-OT SOLV-291-TIP3-H2-HT - 1084 142 1306 1305 1307 # SOLV-292-TIP3-H1-HT SOLV-292-TIP3-OH2-OT SOLV-292-TIP3-H2-HT - 1085 142 1309 1308 1310 # SOLV-293-TIP3-H1-HT SOLV-293-TIP3-OH2-OT SOLV-293-TIP3-H2-HT - 1086 142 1312 1311 1313 # SOLV-294-TIP3-H1-HT SOLV-294-TIP3-OH2-OT SOLV-294-TIP3-H2-HT - 1087 142 1315 1314 1316 # SOLV-295-TIP3-H1-HT SOLV-295-TIP3-OH2-OT SOLV-295-TIP3-H2-HT - 1088 142 1318 1317 1319 # SOLV-296-TIP3-H1-HT SOLV-296-TIP3-OH2-OT SOLV-296-TIP3-H2-HT - 1089 142 1321 1320 1322 # SOLV-297-TIP3-H1-HT SOLV-297-TIP3-OH2-OT SOLV-297-TIP3-H2-HT - 1090 142 1324 1323 1325 # SOLV-298-TIP3-H1-HT SOLV-298-TIP3-OH2-OT SOLV-298-TIP3-H2-HT - 1091 142 1327 1326 1328 # SOLV-299-TIP3-H1-HT SOLV-299-TIP3-OH2-OT SOLV-299-TIP3-H2-HT - 1092 142 1330 1329 1331 # SOLV-300-TIP3-H1-HT SOLV-300-TIP3-OH2-OT SOLV-300-TIP3-H2-HT - 1093 142 1333 1332 1334 # SOLV-301-TIP3-H1-HT SOLV-301-TIP3-OH2-OT SOLV-301-TIP3-H2-HT - 1094 142 1336 1335 1337 # SOLV-302-TIP3-H1-HT SOLV-302-TIP3-OH2-OT SOLV-302-TIP3-H2-HT - 1095 142 1339 1338 1340 # SOLV-303-TIP3-H1-HT SOLV-303-TIP3-OH2-OT SOLV-303-TIP3-H2-HT - 1096 142 1342 1341 1343 # SOLV-304-TIP3-H1-HT SOLV-304-TIP3-OH2-OT SOLV-304-TIP3-H2-HT - 1097 142 1345 1344 1346 # SOLV-305-TIP3-H1-HT SOLV-305-TIP3-OH2-OT SOLV-305-TIP3-H2-HT - 1098 142 1348 1347 1349 # SOLV-306-TIP3-H1-HT SOLV-306-TIP3-OH2-OT SOLV-306-TIP3-H2-HT - 1099 142 1351 1350 1352 # SOLV-307-TIP3-H1-HT SOLV-307-TIP3-OH2-OT SOLV-307-TIP3-H2-HT - 1100 142 1354 1353 1355 # SOLV-308-TIP3-H1-HT SOLV-308-TIP3-OH2-OT SOLV-308-TIP3-H2-HT - 1101 142 1357 1356 1358 # SOLV-309-TIP3-H1-HT SOLV-309-TIP3-OH2-OT SOLV-309-TIP3-H2-HT - 1102 142 1360 1359 1361 # SOLV-310-TIP3-H1-HT SOLV-310-TIP3-OH2-OT SOLV-310-TIP3-H2-HT - 1103 142 1363 1362 1364 # SOLV-311-TIP3-H1-HT SOLV-311-TIP3-OH2-OT SOLV-311-TIP3-H2-HT - 1104 142 1366 1365 1367 # SOLV-312-TIP3-H1-HT SOLV-312-TIP3-OH2-OT SOLV-312-TIP3-H2-HT - 1105 142 1369 1368 1370 # SOLV-313-TIP3-H1-HT SOLV-313-TIP3-OH2-OT SOLV-313-TIP3-H2-HT - 1106 142 1372 1371 1373 # SOLV-314-TIP3-H1-HT SOLV-314-TIP3-OH2-OT SOLV-314-TIP3-H2-HT - 1107 142 1375 1374 1376 # SOLV-315-TIP3-H1-HT SOLV-315-TIP3-OH2-OT SOLV-315-TIP3-H2-HT - 1108 142 1378 1377 1379 # SOLV-316-TIP3-H1-HT SOLV-316-TIP3-OH2-OT SOLV-316-TIP3-H2-HT - 1109 142 1381 1380 1382 # SOLV-317-TIP3-H1-HT SOLV-317-TIP3-OH2-OT SOLV-317-TIP3-H2-HT - 1110 142 1384 1383 1385 # SOLV-318-TIP3-H1-HT SOLV-318-TIP3-OH2-OT SOLV-318-TIP3-H2-HT - 1111 142 1387 1386 1388 # SOLV-319-TIP3-H1-HT SOLV-319-TIP3-OH2-OT SOLV-319-TIP3-H2-HT - 1112 142 1390 1389 1391 # SOLV-320-TIP3-H1-HT SOLV-320-TIP3-OH2-OT SOLV-320-TIP3-H2-HT - 1113 142 1393 1392 1394 # SOLV-321-TIP3-H1-HT SOLV-321-TIP3-OH2-OT SOLV-321-TIP3-H2-HT - 1114 142 1396 1395 1397 # SOLV-322-TIP3-H1-HT SOLV-322-TIP3-OH2-OT SOLV-322-TIP3-H2-HT - 1115 142 1399 1398 1400 # SOLV-323-TIP3-H1-HT SOLV-323-TIP3-OH2-OT SOLV-323-TIP3-H2-HT - 1116 142 1402 1401 1403 # SOLV-324-TIP3-H1-HT SOLV-324-TIP3-OH2-OT SOLV-324-TIP3-H2-HT - 1117 142 1405 1404 1406 # SOLV-325-TIP3-H1-HT SOLV-325-TIP3-OH2-OT SOLV-325-TIP3-H2-HT - 1118 142 1408 1407 1409 # SOLV-326-TIP3-H1-HT SOLV-326-TIP3-OH2-OT SOLV-326-TIP3-H2-HT - 1119 142 1411 1410 1412 # SOLV-327-TIP3-H1-HT SOLV-327-TIP3-OH2-OT SOLV-327-TIP3-H2-HT - 1120 142 1414 1413 1415 # SOLV-328-TIP3-H1-HT SOLV-328-TIP3-OH2-OT SOLV-328-TIP3-H2-HT - 1121 142 1417 1416 1418 # SOLV-329-TIP3-H1-HT SOLV-329-TIP3-OH2-OT SOLV-329-TIP3-H2-HT - 1122 142 1420 1419 1421 # SOLV-330-TIP3-H1-HT SOLV-330-TIP3-OH2-OT SOLV-330-TIP3-H2-HT - 1123 142 1423 1422 1424 # SOLV-331-TIP3-H1-HT SOLV-331-TIP3-OH2-OT SOLV-331-TIP3-H2-HT - 1124 142 1426 1425 1427 # SOLV-332-TIP3-H1-HT SOLV-332-TIP3-OH2-OT SOLV-332-TIP3-H2-HT - 1125 142 1429 1428 1430 # SOLV-333-TIP3-H1-HT SOLV-333-TIP3-OH2-OT SOLV-333-TIP3-H2-HT - 1126 142 1432 1431 1433 # SOLV-334-TIP3-H1-HT SOLV-334-TIP3-OH2-OT SOLV-334-TIP3-H2-HT - 1127 142 1435 1434 1436 # SOLV-335-TIP3-H1-HT SOLV-335-TIP3-OH2-OT SOLV-335-TIP3-H2-HT - 1128 142 1438 1437 1439 # SOLV-336-TIP3-H1-HT SOLV-336-TIP3-OH2-OT SOLV-336-TIP3-H2-HT - 1129 142 1441 1440 1442 # SOLV-337-TIP3-H1-HT SOLV-337-TIP3-OH2-OT SOLV-337-TIP3-H2-HT - 1130 142 1444 1443 1445 # SOLV-338-TIP3-H1-HT SOLV-338-TIP3-OH2-OT SOLV-338-TIP3-H2-HT - 1131 142 1447 1446 1448 # SOLV-339-TIP3-H1-HT SOLV-339-TIP3-OH2-OT SOLV-339-TIP3-H2-HT - 1132 142 1450 1449 1451 # SOLV-340-TIP3-H1-HT SOLV-340-TIP3-OH2-OT SOLV-340-TIP3-H2-HT - 1133 142 1453 1452 1454 # SOLV-341-TIP3-H1-HT SOLV-341-TIP3-OH2-OT SOLV-341-TIP3-H2-HT - 1134 142 1456 1455 1457 # SOLV-342-TIP3-H1-HT SOLV-342-TIP3-OH2-OT SOLV-342-TIP3-H2-HT - 1135 142 1459 1458 1460 # SOLV-343-TIP3-H1-HT SOLV-343-TIP3-OH2-OT SOLV-343-TIP3-H2-HT - 1136 142 1462 1461 1463 # SOLV-344-TIP3-H1-HT SOLV-344-TIP3-OH2-OT SOLV-344-TIP3-H2-HT - 1137 142 1465 1464 1466 # SOLV-345-TIP3-H1-HT SOLV-345-TIP3-OH2-OT SOLV-345-TIP3-H2-HT - 1138 142 1468 1467 1469 # SOLV-346-TIP3-H1-HT SOLV-346-TIP3-OH2-OT SOLV-346-TIP3-H2-HT - 1139 142 1471 1470 1472 # SOLV-347-TIP3-H1-HT SOLV-347-TIP3-OH2-OT SOLV-347-TIP3-H2-HT - 1140 142 1474 1473 1475 # SOLV-348-TIP3-H1-HT SOLV-348-TIP3-OH2-OT SOLV-348-TIP3-H2-HT - 1141 142 1477 1476 1478 # SOLV-349-TIP3-H1-HT SOLV-349-TIP3-OH2-OT SOLV-349-TIP3-H2-HT - 1142 142 1480 1479 1481 # SOLV-350-TIP3-H1-HT SOLV-350-TIP3-OH2-OT SOLV-350-TIP3-H2-HT - 1143 142 1483 1482 1484 # SOLV-351-TIP3-H1-HT SOLV-351-TIP3-OH2-OT SOLV-351-TIP3-H2-HT - 1144 142 1486 1485 1487 # SOLV-352-TIP3-H1-HT SOLV-352-TIP3-OH2-OT SOLV-352-TIP3-H2-HT - 1145 142 1489 1488 1490 # SOLV-353-TIP3-H1-HT SOLV-353-TIP3-OH2-OT SOLV-353-TIP3-H2-HT - 1146 142 1492 1491 1493 # SOLV-354-TIP3-H1-HT SOLV-354-TIP3-OH2-OT SOLV-354-TIP3-H2-HT - 1147 142 1495 1494 1496 # SOLV-355-TIP3-H1-HT SOLV-355-TIP3-OH2-OT SOLV-355-TIP3-H2-HT - 1148 142 1498 1497 1499 # SOLV-356-TIP3-H1-HT SOLV-356-TIP3-OH2-OT SOLV-356-TIP3-H2-HT - 1149 142 1501 1500 1502 # SOLV-357-TIP3-H1-HT SOLV-357-TIP3-OH2-OT SOLV-357-TIP3-H2-HT - 1150 142 1504 1503 1505 # SOLV-358-TIP3-H1-HT SOLV-358-TIP3-OH2-OT SOLV-358-TIP3-H2-HT - 1151 142 1507 1506 1508 # SOLV-359-TIP3-H1-HT SOLV-359-TIP3-OH2-OT SOLV-359-TIP3-H2-HT - 1152 142 1510 1509 1511 # SOLV-360-TIP3-H1-HT SOLV-360-TIP3-OH2-OT SOLV-360-TIP3-H2-HT - 1153 142 1513 1512 1514 # SOLV-361-TIP3-H1-HT SOLV-361-TIP3-OH2-OT SOLV-361-TIP3-H2-HT - 1154 142 1516 1515 1517 # SOLV-362-TIP3-H1-HT SOLV-362-TIP3-OH2-OT SOLV-362-TIP3-H2-HT - 1155 142 1519 1518 1520 # SOLV-363-TIP3-H1-HT SOLV-363-TIP3-OH2-OT SOLV-363-TIP3-H2-HT - 1156 142 1522 1521 1523 # SOLV-364-TIP3-H1-HT SOLV-364-TIP3-OH2-OT SOLV-364-TIP3-H2-HT - 1157 142 1525 1524 1526 # SOLV-365-TIP3-H1-HT SOLV-365-TIP3-OH2-OT SOLV-365-TIP3-H2-HT - 1158 142 1528 1527 1529 # SOLV-366-TIP3-H1-HT SOLV-366-TIP3-OH2-OT SOLV-366-TIP3-H2-HT - 1159 142 1531 1530 1532 # SOLV-367-TIP3-H1-HT SOLV-367-TIP3-OH2-OT SOLV-367-TIP3-H2-HT - 1160 142 1534 1533 1535 # SOLV-368-TIP3-H1-HT SOLV-368-TIP3-OH2-OT SOLV-368-TIP3-H2-HT - 1161 142 1537 1536 1538 # SOLV-369-TIP3-H1-HT SOLV-369-TIP3-OH2-OT SOLV-369-TIP3-H2-HT - 1162 142 1540 1539 1541 # SOLV-370-TIP3-H1-HT SOLV-370-TIP3-OH2-OT SOLV-370-TIP3-H2-HT - 1163 142 1543 1542 1544 # SOLV-371-TIP3-H1-HT SOLV-371-TIP3-OH2-OT SOLV-371-TIP3-H2-HT - 1164 142 1546 1545 1547 # SOLV-372-TIP3-H1-HT SOLV-372-TIP3-OH2-OT SOLV-372-TIP3-H2-HT - 1165 142 1549 1548 1550 # SOLV-373-TIP3-H1-HT SOLV-373-TIP3-OH2-OT SOLV-373-TIP3-H2-HT - 1166 142 1552 1551 1553 # SOLV-374-TIP3-H1-HT SOLV-374-TIP3-OH2-OT SOLV-374-TIP3-H2-HT - 1167 142 1555 1554 1556 # SOLV-375-TIP3-H1-HT SOLV-375-TIP3-OH2-OT SOLV-375-TIP3-H2-HT - 1168 142 1558 1557 1559 # SOLV-376-TIP3-H1-HT SOLV-376-TIP3-OH2-OT SOLV-376-TIP3-H2-HT - 1169 142 1561 1560 1562 # SOLV-377-TIP3-H1-HT SOLV-377-TIP3-OH2-OT SOLV-377-TIP3-H2-HT - 1170 142 1564 1563 1565 # SOLV-378-TIP3-H1-HT SOLV-378-TIP3-OH2-OT SOLV-378-TIP3-H2-HT - 1171 142 1567 1566 1568 # SOLV-379-TIP3-H1-HT SOLV-379-TIP3-OH2-OT SOLV-379-TIP3-H2-HT - 1172 142 1570 1569 1571 # SOLV-380-TIP3-H1-HT SOLV-380-TIP3-OH2-OT SOLV-380-TIP3-H2-HT - 1173 142 1573 1572 1574 # SOLV-381-TIP3-H1-HT SOLV-381-TIP3-OH2-OT SOLV-381-TIP3-H2-HT - 1174 142 1576 1575 1577 # SOLV-382-TIP3-H1-HT SOLV-382-TIP3-OH2-OT SOLV-382-TIP3-H2-HT - 1175 142 1579 1578 1580 # SOLV-383-TIP3-H1-HT SOLV-383-TIP3-OH2-OT SOLV-383-TIP3-H2-HT - 1176 142 1582 1581 1583 # SOLV-384-TIP3-H1-HT SOLV-384-TIP3-OH2-OT SOLV-384-TIP3-H2-HT - 1177 142 1585 1584 1586 # SOLV-385-TIP3-H1-HT SOLV-385-TIP3-OH2-OT SOLV-385-TIP3-H2-HT - 1178 142 1588 1587 1589 # SOLV-386-TIP3-H1-HT SOLV-386-TIP3-OH2-OT SOLV-386-TIP3-H2-HT - 1179 142 1591 1590 1592 # SOLV-387-TIP3-H1-HT SOLV-387-TIP3-OH2-OT SOLV-387-TIP3-H2-HT - 1180 142 1594 1593 1595 # SOLV-388-TIP3-H1-HT SOLV-388-TIP3-OH2-OT SOLV-388-TIP3-H2-HT - 1181 142 1597 1596 1598 # SOLV-389-TIP3-H1-HT SOLV-389-TIP3-OH2-OT SOLV-389-TIP3-H2-HT - 1182 142 1600 1599 1601 # SOLV-390-TIP3-H1-HT SOLV-390-TIP3-OH2-OT SOLV-390-TIP3-H2-HT - 1183 142 1603 1602 1604 # SOLV-391-TIP3-H1-HT SOLV-391-TIP3-OH2-OT SOLV-391-TIP3-H2-HT - 1184 142 1606 1605 1607 # SOLV-392-TIP3-H1-HT SOLV-392-TIP3-OH2-OT SOLV-392-TIP3-H2-HT - 1185 142 1609 1608 1610 # SOLV-393-TIP3-H1-HT SOLV-393-TIP3-OH2-OT SOLV-393-TIP3-H2-HT - 1186 142 1612 1611 1613 # SOLV-394-TIP3-H1-HT SOLV-394-TIP3-OH2-OT SOLV-394-TIP3-H2-HT - 1187 142 1615 1614 1616 # SOLV-395-TIP3-H1-HT SOLV-395-TIP3-OH2-OT SOLV-395-TIP3-H2-HT - 1188 142 1618 1617 1619 # SOLV-396-TIP3-H1-HT SOLV-396-TIP3-OH2-OT SOLV-396-TIP3-H2-HT - 1189 142 1621 1620 1622 # SOLV-397-TIP3-H1-HT SOLV-397-TIP3-OH2-OT SOLV-397-TIP3-H2-HT - 1190 142 1624 1623 1625 # SOLV-398-TIP3-H1-HT SOLV-398-TIP3-OH2-OT SOLV-398-TIP3-H2-HT - 1191 142 1627 1626 1628 # SOLV-399-TIP3-H1-HT SOLV-399-TIP3-OH2-OT SOLV-399-TIP3-H2-HT - 1192 142 1630 1629 1631 # SOLV-400-TIP3-H1-HT SOLV-400-TIP3-OH2-OT SOLV-400-TIP3-H2-HT - 1193 142 1633 1632 1634 # SOLV-401-TIP3-H1-HT SOLV-401-TIP3-OH2-OT SOLV-401-TIP3-H2-HT - 1194 142 1636 1635 1637 # SOLV-402-TIP3-H1-HT SOLV-402-TIP3-OH2-OT SOLV-402-TIP3-H2-HT - 1195 142 1639 1638 1640 # SOLV-403-TIP3-H1-HT SOLV-403-TIP3-OH2-OT SOLV-403-TIP3-H2-HT - 1196 142 1642 1641 1643 # SOLV-404-TIP3-H1-HT SOLV-404-TIP3-OH2-OT SOLV-404-TIP3-H2-HT - 1197 142 1645 1644 1646 # SOLV-405-TIP3-H1-HT SOLV-405-TIP3-OH2-OT SOLV-405-TIP3-H2-HT - 1198 142 1648 1647 1649 # SOLV-406-TIP3-H1-HT SOLV-406-TIP3-OH2-OT SOLV-406-TIP3-H2-HT - 1199 142 1651 1650 1652 # SOLV-407-TIP3-H1-HT SOLV-407-TIP3-OH2-OT SOLV-407-TIP3-H2-HT - 1200 142 1654 1653 1655 # SOLV-408-TIP3-H1-HT SOLV-408-TIP3-OH2-OT SOLV-408-TIP3-H2-HT - 1201 142 1657 1656 1658 # SOLV-409-TIP3-H1-HT SOLV-409-TIP3-OH2-OT SOLV-409-TIP3-H2-HT - 1202 142 1660 1659 1661 # SOLV-410-TIP3-H1-HT SOLV-410-TIP3-OH2-OT SOLV-410-TIP3-H2-HT - 1203 142 1663 1662 1664 # SOLV-411-TIP3-H1-HT SOLV-411-TIP3-OH2-OT SOLV-411-TIP3-H2-HT - 1204 142 1666 1665 1667 # SOLV-412-TIP3-H1-HT SOLV-412-TIP3-OH2-OT SOLV-412-TIP3-H2-HT - 1205 142 1669 1668 1670 # SOLV-413-TIP3-H1-HT SOLV-413-TIP3-OH2-OT SOLV-413-TIP3-H2-HT - 1206 142 1672 1671 1673 # SOLV-414-TIP3-H1-HT SOLV-414-TIP3-OH2-OT SOLV-414-TIP3-H2-HT - 1207 142 1675 1674 1676 # SOLV-415-TIP3-H1-HT SOLV-415-TIP3-OH2-OT SOLV-415-TIP3-H2-HT - 1208 142 1678 1677 1679 # SOLV-416-TIP3-H1-HT SOLV-416-TIP3-OH2-OT SOLV-416-TIP3-H2-HT - 1209 142 1681 1680 1682 # SOLV-417-TIP3-H1-HT SOLV-417-TIP3-OH2-OT SOLV-417-TIP3-H2-HT - 1210 142 1684 1683 1685 # SOLV-418-TIP3-H1-HT SOLV-418-TIP3-OH2-OT SOLV-418-TIP3-H2-HT - 1211 142 1687 1686 1688 # SOLV-419-TIP3-H1-HT SOLV-419-TIP3-OH2-OT SOLV-419-TIP3-H2-HT - 1212 142 1690 1689 1691 # SOLV-420-TIP3-H1-HT SOLV-420-TIP3-OH2-OT SOLV-420-TIP3-H2-HT - 1213 142 1693 1692 1694 # SOLV-421-TIP3-H1-HT SOLV-421-TIP3-OH2-OT SOLV-421-TIP3-H2-HT - 1214 142 1696 1695 1697 # SOLV-422-TIP3-H1-HT SOLV-422-TIP3-OH2-OT SOLV-422-TIP3-H2-HT - 1215 142 1699 1698 1700 # SOLV-423-TIP3-H1-HT SOLV-423-TIP3-OH2-OT SOLV-423-TIP3-H2-HT - 1216 142 1702 1701 1703 # SOLV-424-TIP3-H1-HT SOLV-424-TIP3-OH2-OT SOLV-424-TIP3-H2-HT - 1217 142 1705 1704 1706 # SOLV-425-TIP3-H1-HT SOLV-425-TIP3-OH2-OT SOLV-425-TIP3-H2-HT - 1218 142 1708 1707 1709 # SOLV-426-TIP3-H1-HT SOLV-426-TIP3-OH2-OT SOLV-426-TIP3-H2-HT - 1219 142 1711 1710 1712 # SOLV-427-TIP3-H1-HT SOLV-427-TIP3-OH2-OT SOLV-427-TIP3-H2-HT - 1220 142 1714 1713 1715 # SOLV-428-TIP3-H1-HT SOLV-428-TIP3-OH2-OT SOLV-428-TIP3-H2-HT - 1221 142 1717 1716 1718 # SOLV-429-TIP3-H1-HT SOLV-429-TIP3-OH2-OT SOLV-429-TIP3-H2-HT - 1222 142 1720 1719 1721 # SOLV-430-TIP3-H1-HT SOLV-430-TIP3-OH2-OT SOLV-430-TIP3-H2-HT - 1223 142 1723 1722 1724 # SOLV-431-TIP3-H1-HT SOLV-431-TIP3-OH2-OT SOLV-431-TIP3-H2-HT - 1224 142 1726 1725 1727 # SOLV-432-TIP3-H1-HT SOLV-432-TIP3-OH2-OT SOLV-432-TIP3-H2-HT - 1225 142 1729 1728 1730 # SOLV-433-TIP3-H1-HT SOLV-433-TIP3-OH2-OT SOLV-433-TIP3-H2-HT - 1226 142 1732 1731 1733 # SOLV-434-TIP3-H1-HT SOLV-434-TIP3-OH2-OT SOLV-434-TIP3-H2-HT - 1227 142 1735 1734 1736 # SOLV-435-TIP3-H1-HT SOLV-435-TIP3-OH2-OT SOLV-435-TIP3-H2-HT - 1228 142 1738 1737 1739 # SOLV-436-TIP3-H1-HT SOLV-436-TIP3-OH2-OT SOLV-436-TIP3-H2-HT - 1229 142 1741 1740 1742 # SOLV-437-TIP3-H1-HT SOLV-437-TIP3-OH2-OT SOLV-437-TIP3-H2-HT - 1230 142 1744 1743 1745 # SOLV-438-TIP3-H1-HT SOLV-438-TIP3-OH2-OT SOLV-438-TIP3-H2-HT - 1231 142 1747 1746 1748 # SOLV-439-TIP3-H1-HT SOLV-439-TIP3-OH2-OT SOLV-439-TIP3-H2-HT - 1232 142 1750 1749 1751 # SOLV-440-TIP3-H1-HT SOLV-440-TIP3-OH2-OT SOLV-440-TIP3-H2-HT - 1233 142 1753 1752 1754 # SOLV-441-TIP3-H1-HT SOLV-441-TIP3-OH2-OT SOLV-441-TIP3-H2-HT - 1234 142 1756 1755 1757 # SOLV-442-TIP3-H1-HT SOLV-442-TIP3-OH2-OT SOLV-442-TIP3-H2-HT - 1235 142 1759 1758 1760 # SOLV-443-TIP3-H1-HT SOLV-443-TIP3-OH2-OT SOLV-443-TIP3-H2-HT - 1236 142 1762 1761 1763 # SOLV-444-TIP3-H1-HT SOLV-444-TIP3-OH2-OT SOLV-444-TIP3-H2-HT - 1237 142 1765 1764 1766 # SOLV-445-TIP3-H1-HT SOLV-445-TIP3-OH2-OT SOLV-445-TIP3-H2-HT - 1238 142 1768 1767 1769 # SOLV-446-TIP3-H1-HT SOLV-446-TIP3-OH2-OT SOLV-446-TIP3-H2-HT - 1239 142 1771 1770 1772 # SOLV-447-TIP3-H1-HT SOLV-447-TIP3-OH2-OT SOLV-447-TIP3-H2-HT - 1240 142 1774 1773 1775 # SOLV-448-TIP3-H1-HT SOLV-448-TIP3-OH2-OT SOLV-448-TIP3-H2-HT - 1241 142 1777 1776 1778 # SOLV-449-TIP3-H1-HT SOLV-449-TIP3-OH2-OT SOLV-449-TIP3-H2-HT - 1242 142 1780 1779 1781 # SOLV-450-TIP3-H1-HT SOLV-450-TIP3-OH2-OT SOLV-450-TIP3-H2-HT - 1243 142 1783 1782 1784 # SOLV-451-TIP3-H1-HT SOLV-451-TIP3-OH2-OT SOLV-451-TIP3-H2-HT - 1244 142 1786 1785 1787 # SOLV-452-TIP3-H1-HT SOLV-452-TIP3-OH2-OT SOLV-452-TIP3-H2-HT - 1245 142 1789 1788 1790 # SOLV-453-TIP3-H1-HT SOLV-453-TIP3-OH2-OT SOLV-453-TIP3-H2-HT - 1246 142 1792 1791 1793 # SOLV-454-TIP3-H1-HT SOLV-454-TIP3-OH2-OT SOLV-454-TIP3-H2-HT - 1247 142 1795 1794 1796 # SOLV-455-TIP3-H1-HT SOLV-455-TIP3-OH2-OT SOLV-455-TIP3-H2-HT - 1248 142 1798 1797 1799 # SOLV-456-TIP3-H1-HT SOLV-456-TIP3-OH2-OT SOLV-456-TIP3-H2-HT - 1249 142 1801 1800 1802 # SOLV-457-TIP3-H1-HT SOLV-457-TIP3-OH2-OT SOLV-457-TIP3-H2-HT - 1250 142 1804 1803 1805 # SOLV-458-TIP3-H1-HT SOLV-458-TIP3-OH2-OT SOLV-458-TIP3-H2-HT - 1251 142 1807 1806 1808 # SOLV-459-TIP3-H1-HT SOLV-459-TIP3-OH2-OT SOLV-459-TIP3-H2-HT - 1252 142 1810 1809 1811 # SOLV-460-TIP3-H1-HT SOLV-460-TIP3-OH2-OT SOLV-460-TIP3-H2-HT - 1253 142 1813 1812 1814 # SOLV-461-TIP3-H1-HT SOLV-461-TIP3-OH2-OT SOLV-461-TIP3-H2-HT - 1254 142 1816 1815 1817 # SOLV-462-TIP3-H1-HT SOLV-462-TIP3-OH2-OT SOLV-462-TIP3-H2-HT - 1255 142 1819 1818 1820 # SOLV-463-TIP3-H1-HT SOLV-463-TIP3-OH2-OT SOLV-463-TIP3-H2-HT - 1256 142 1822 1821 1823 # SOLV-464-TIP3-H1-HT SOLV-464-TIP3-OH2-OT SOLV-464-TIP3-H2-HT - 1257 142 1825 1824 1826 # SOLV-465-TIP3-H1-HT SOLV-465-TIP3-OH2-OT SOLV-465-TIP3-H2-HT - 1258 142 1828 1827 1829 # SOLV-466-TIP3-H1-HT SOLV-466-TIP3-OH2-OT SOLV-466-TIP3-H2-HT - 1259 142 1831 1830 1832 # SOLV-467-TIP3-H1-HT SOLV-467-TIP3-OH2-OT SOLV-467-TIP3-H2-HT - 1260 142 1834 1833 1835 # SOLV-468-TIP3-H1-HT SOLV-468-TIP3-OH2-OT SOLV-468-TIP3-H2-HT - 1261 142 1837 1836 1838 # SOLV-469-TIP3-H1-HT SOLV-469-TIP3-OH2-OT SOLV-469-TIP3-H2-HT - 1262 142 1840 1839 1841 # SOLV-470-TIP3-H1-HT SOLV-470-TIP3-OH2-OT SOLV-470-TIP3-H2-HT - 1263 142 1843 1842 1844 # SOLV-471-TIP3-H1-HT SOLV-471-TIP3-OH2-OT SOLV-471-TIP3-H2-HT - 1264 142 1846 1845 1847 # SOLV-472-TIP3-H1-HT SOLV-472-TIP3-OH2-OT SOLV-472-TIP3-H2-HT - 1265 142 1849 1848 1850 # SOLV-473-TIP3-H1-HT SOLV-473-TIP3-OH2-OT SOLV-473-TIP3-H2-HT - 1266 142 1852 1851 1853 # SOLV-474-TIP3-H1-HT SOLV-474-TIP3-OH2-OT SOLV-474-TIP3-H2-HT - 1267 142 1855 1854 1856 # SOLV-475-TIP3-H1-HT SOLV-475-TIP3-OH2-OT SOLV-475-TIP3-H2-HT - 1268 142 1858 1857 1859 # SOLV-476-TIP3-H1-HT SOLV-476-TIP3-OH2-OT SOLV-476-TIP3-H2-HT - 1269 142 1861 1860 1862 # SOLV-477-TIP3-H1-HT SOLV-477-TIP3-OH2-OT SOLV-477-TIP3-H2-HT - 1270 142 1864 1863 1865 # SOLV-478-TIP3-H1-HT SOLV-478-TIP3-OH2-OT SOLV-478-TIP3-H2-HT - 1271 142 1867 1866 1868 # SOLV-479-TIP3-H1-HT SOLV-479-TIP3-OH2-OT SOLV-479-TIP3-H2-HT - 1272 142 1870 1869 1871 # SOLV-480-TIP3-H1-HT SOLV-480-TIP3-OH2-OT SOLV-480-TIP3-H2-HT - 1273 142 1873 1872 1874 # SOLV-481-TIP3-H1-HT SOLV-481-TIP3-OH2-OT SOLV-481-TIP3-H2-HT - 1274 142 1876 1875 1877 # SOLV-482-TIP3-H1-HT SOLV-482-TIP3-OH2-OT SOLV-482-TIP3-H2-HT - 1275 142 1879 1878 1880 # SOLV-483-TIP3-H1-HT SOLV-483-TIP3-OH2-OT SOLV-483-TIP3-H2-HT - 1276 142 1882 1881 1883 # SOLV-484-TIP3-H1-HT SOLV-484-TIP3-OH2-OT SOLV-484-TIP3-H2-HT - 1277 142 1885 1884 1886 # SOLV-485-TIP3-H1-HT SOLV-485-TIP3-OH2-OT SOLV-485-TIP3-H2-HT - 1278 142 1888 1887 1889 # SOLV-486-TIP3-H1-HT SOLV-486-TIP3-OH2-OT SOLV-486-TIP3-H2-HT - 1279 142 1891 1890 1892 # SOLV-487-TIP3-H1-HT SOLV-487-TIP3-OH2-OT SOLV-487-TIP3-H2-HT - 1280 142 1894 1893 1895 # SOLV-488-TIP3-H1-HT SOLV-488-TIP3-OH2-OT SOLV-488-TIP3-H2-HT - 1281 142 1897 1896 1898 # SOLV-489-TIP3-H1-HT SOLV-489-TIP3-OH2-OT SOLV-489-TIP3-H2-HT - 1282 142 1900 1899 1901 # SOLV-490-TIP3-H1-HT SOLV-490-TIP3-OH2-OT SOLV-490-TIP3-H2-HT - 1283 142 1903 1902 1904 # SOLV-491-TIP3-H1-HT SOLV-491-TIP3-OH2-OT SOLV-491-TIP3-H2-HT - 1284 142 1906 1905 1907 # SOLV-492-TIP3-H1-HT SOLV-492-TIP3-OH2-OT SOLV-492-TIP3-H2-HT - 1285 142 1909 1908 1910 # SOLV-493-TIP3-H1-HT SOLV-493-TIP3-OH2-OT SOLV-493-TIP3-H2-HT - 1286 142 1912 1911 1913 # SOLV-494-TIP3-H1-HT SOLV-494-TIP3-OH2-OT SOLV-494-TIP3-H2-HT - 1287 142 1915 1914 1916 # SOLV-495-TIP3-H1-HT SOLV-495-TIP3-OH2-OT SOLV-495-TIP3-H2-HT - 1288 142 1918 1917 1919 # SOLV-496-TIP3-H1-HT SOLV-496-TIP3-OH2-OT SOLV-496-TIP3-H2-HT - 1289 142 1921 1920 1922 # SOLV-497-TIP3-H1-HT SOLV-497-TIP3-OH2-OT SOLV-497-TIP3-H2-HT - 1290 142 1924 1923 1925 # SOLV-498-TIP3-H1-HT SOLV-498-TIP3-OH2-OT SOLV-498-TIP3-H2-HT - 1291 142 1927 1926 1928 # SOLV-499-TIP3-H1-HT SOLV-499-TIP3-OH2-OT SOLV-499-TIP3-H2-HT - 1292 142 1930 1929 1931 # SOLV-500-TIP3-H1-HT SOLV-500-TIP3-OH2-OT SOLV-500-TIP3-H2-HT - 1293 142 1933 1932 1934 # SOLV-501-TIP3-H1-HT SOLV-501-TIP3-OH2-OT SOLV-501-TIP3-H2-HT - 1294 142 1936 1935 1937 # SOLV-502-TIP3-H1-HT SOLV-502-TIP3-OH2-OT SOLV-502-TIP3-H2-HT - 1295 142 1939 1938 1940 # SOLV-503-TIP3-H1-HT SOLV-503-TIP3-OH2-OT SOLV-503-TIP3-H2-HT - 1296 142 1942 1941 1943 # SOLV-504-TIP3-H1-HT SOLV-504-TIP3-OH2-OT SOLV-504-TIP3-H2-HT - 1297 142 1945 1944 1946 # SOLV-505-TIP3-H1-HT SOLV-505-TIP3-OH2-OT SOLV-505-TIP3-H2-HT - 1298 142 1948 1947 1949 # SOLV-506-TIP3-H1-HT SOLV-506-TIP3-OH2-OT SOLV-506-TIP3-H2-HT - 1299 142 1951 1950 1952 # SOLV-507-TIP3-H1-HT SOLV-507-TIP3-OH2-OT SOLV-507-TIP3-H2-HT - 1300 142 1954 1953 1955 # SOLV-508-TIP3-H1-HT SOLV-508-TIP3-OH2-OT SOLV-508-TIP3-H2-HT - 1301 142 1957 1956 1958 # SOLV-509-TIP3-H1-HT SOLV-509-TIP3-OH2-OT SOLV-509-TIP3-H2-HT - 1302 142 1960 1959 1961 # SOLV-510-TIP3-H1-HT SOLV-510-TIP3-OH2-OT SOLV-510-TIP3-H2-HT - 1303 142 1963 1962 1964 # SOLV-511-TIP3-H1-HT SOLV-511-TIP3-OH2-OT SOLV-511-TIP3-H2-HT - 1304 142 1966 1965 1967 # SOLV-512-TIP3-H1-HT SOLV-512-TIP3-OH2-OT SOLV-512-TIP3-H2-HT - 1305 142 1969 1968 1970 # SOLV-513-TIP3-H1-HT SOLV-513-TIP3-OH2-OT SOLV-513-TIP3-H2-HT - 1306 142 1972 1971 1973 # SOLV-514-TIP3-H1-HT SOLV-514-TIP3-OH2-OT SOLV-514-TIP3-H2-HT - 1307 142 1975 1974 1976 # SOLV-515-TIP3-H1-HT SOLV-515-TIP3-OH2-OT SOLV-515-TIP3-H2-HT - 1308 142 1978 1977 1979 # SOLV-516-TIP3-H1-HT SOLV-516-TIP3-OH2-OT SOLV-516-TIP3-H2-HT - 1309 142 1981 1980 1982 # SOLV-517-TIP3-H1-HT SOLV-517-TIP3-OH2-OT SOLV-517-TIP3-H2-HT - 1310 142 1984 1983 1985 # SOLV-518-TIP3-H1-HT SOLV-518-TIP3-OH2-OT SOLV-518-TIP3-H2-HT - 1311 142 1987 1986 1988 # SOLV-519-TIP3-H1-HT SOLV-519-TIP3-OH2-OT SOLV-519-TIP3-H2-HT - 1312 142 1990 1989 1991 # SOLV-520-TIP3-H1-HT SOLV-520-TIP3-OH2-OT SOLV-520-TIP3-H2-HT - 1313 142 1993 1992 1994 # SOLV-521-TIP3-H1-HT SOLV-521-TIP3-OH2-OT SOLV-521-TIP3-H2-HT - 1314 142 1996 1995 1997 # SOLV-522-TIP3-H1-HT SOLV-522-TIP3-OH2-OT SOLV-522-TIP3-H2-HT - 1315 142 1999 1998 2000 # SOLV-523-TIP3-H1-HT SOLV-523-TIP3-OH2-OT SOLV-523-TIP3-H2-HT - 1316 142 2002 2001 2003 # SOLV-524-TIP3-H1-HT SOLV-524-TIP3-OH2-OT SOLV-524-TIP3-H2-HT - 1317 142 2005 2004 2006 # SOLV-525-TIP3-H1-HT SOLV-525-TIP3-OH2-OT SOLV-525-TIP3-H2-HT - 1318 142 2008 2007 2009 # SOLV-526-TIP3-H1-HT SOLV-526-TIP3-OH2-OT SOLV-526-TIP3-H2-HT - 1319 142 2011 2010 2012 # SOLV-527-TIP3-H1-HT SOLV-527-TIP3-OH2-OT SOLV-527-TIP3-H2-HT - 1320 142 2014 2013 2015 # SOLV-528-TIP3-H1-HT SOLV-528-TIP3-OH2-OT SOLV-528-TIP3-H2-HT - 1321 142 2017 2016 2018 # SOLV-529-TIP3-H1-HT SOLV-529-TIP3-OH2-OT SOLV-529-TIP3-H2-HT - 1322 142 2020 2019 2021 # SOLV-530-TIP3-H1-HT SOLV-530-TIP3-OH2-OT SOLV-530-TIP3-H2-HT - 1323 142 2023 2022 2024 # SOLV-531-TIP3-H1-HT SOLV-531-TIP3-OH2-OT SOLV-531-TIP3-H2-HT - 1324 142 2026 2025 2027 # SOLV-532-TIP3-H1-HT SOLV-532-TIP3-OH2-OT SOLV-532-TIP3-H2-HT - 1325 142 2029 2028 2030 # SOLV-533-TIP3-H1-HT SOLV-533-TIP3-OH2-OT SOLV-533-TIP3-H2-HT - 1326 142 2032 2031 2033 # SOLV-534-TIP3-H1-HT SOLV-534-TIP3-OH2-OT SOLV-534-TIP3-H2-HT - 1327 142 2035 2034 2036 # SOLV-535-TIP3-H1-HT SOLV-535-TIP3-OH2-OT SOLV-535-TIP3-H2-HT - 1328 142 2038 2037 2039 # SOLV-536-TIP3-H1-HT SOLV-536-TIP3-OH2-OT SOLV-536-TIP3-H2-HT - 1329 142 2041 2040 2042 # SOLV-537-TIP3-H1-HT SOLV-537-TIP3-OH2-OT SOLV-537-TIP3-H2-HT - 1330 142 2044 2043 2045 # SOLV-538-TIP3-H1-HT SOLV-538-TIP3-OH2-OT SOLV-538-TIP3-H2-HT - 1331 142 2047 2046 2048 # SOLV-539-TIP3-H1-HT SOLV-539-TIP3-OH2-OT SOLV-539-TIP3-H2-HT - 1332 142 2050 2049 2051 # SOLV-540-TIP3-H1-HT SOLV-540-TIP3-OH2-OT SOLV-540-TIP3-H2-HT - 1333 142 2053 2052 2054 # SOLV-541-TIP3-H1-HT SOLV-541-TIP3-OH2-OT SOLV-541-TIP3-H2-HT - 1334 142 2056 2055 2057 # SOLV-542-TIP3-H1-HT SOLV-542-TIP3-OH2-OT SOLV-542-TIP3-H2-HT - 1335 142 2059 2058 2060 # SOLV-543-TIP3-H1-HT SOLV-543-TIP3-OH2-OT SOLV-543-TIP3-H2-HT - 1336 142 2062 2061 2063 # SOLV-544-TIP3-H1-HT SOLV-544-TIP3-OH2-OT SOLV-544-TIP3-H2-HT - 1337 142 2065 2064 2066 # SOLV-545-TIP3-H1-HT SOLV-545-TIP3-OH2-OT SOLV-545-TIP3-H2-HT - 1338 142 2068 2067 2069 # SOLV-546-TIP3-H1-HT SOLV-546-TIP3-OH2-OT SOLV-546-TIP3-H2-HT - 1339 142 2071 2070 2072 # SOLV-547-TIP3-H1-HT SOLV-547-TIP3-OH2-OT SOLV-547-TIP3-H2-HT - 1340 142 2074 2073 2075 # SOLV-548-TIP3-H1-HT SOLV-548-TIP3-OH2-OT SOLV-548-TIP3-H2-HT - 1341 142 2077 2076 2078 # SOLV-549-TIP3-H1-HT SOLV-549-TIP3-OH2-OT SOLV-549-TIP3-H2-HT - 1342 142 2080 2079 2081 # SOLV-550-TIP3-H1-HT SOLV-550-TIP3-OH2-OT SOLV-550-TIP3-H2-HT - 1343 142 2083 2082 2084 # SOLV-551-TIP3-H1-HT SOLV-551-TIP3-OH2-OT SOLV-551-TIP3-H2-HT - 1344 142 2086 2085 2087 # SOLV-552-TIP3-H1-HT SOLV-552-TIP3-OH2-OT SOLV-552-TIP3-H2-HT - 1345 142 2089 2088 2090 # SOLV-553-TIP3-H1-HT SOLV-553-TIP3-OH2-OT SOLV-553-TIP3-H2-HT - 1346 142 2092 2091 2093 # SOLV-554-TIP3-H1-HT SOLV-554-TIP3-OH2-OT SOLV-554-TIP3-H2-HT - 1347 142 2095 2094 2096 # SOLV-555-TIP3-H1-HT SOLV-555-TIP3-OH2-OT SOLV-555-TIP3-H2-HT - 1348 142 2098 2097 2099 # SOLV-556-TIP3-H1-HT SOLV-556-TIP3-OH2-OT SOLV-556-TIP3-H2-HT - 1349 142 2101 2100 2102 # SOLV-557-TIP3-H1-HT SOLV-557-TIP3-OH2-OT SOLV-557-TIP3-H2-HT - 1350 142 2104 2103 2105 # SOLV-558-TIP3-H1-HT SOLV-558-TIP3-OH2-OT SOLV-558-TIP3-H2-HT - 1351 142 2107 2106 2108 # SOLV-559-TIP3-H1-HT SOLV-559-TIP3-OH2-OT SOLV-559-TIP3-H2-HT - 1352 142 2110 2109 2111 # SOLV-560-TIP3-H1-HT SOLV-560-TIP3-OH2-OT SOLV-560-TIP3-H2-HT - 1353 142 2113 2112 2114 # SOLV-561-TIP3-H1-HT SOLV-561-TIP3-OH2-OT SOLV-561-TIP3-H2-HT - 1354 142 2116 2115 2117 # SOLV-562-TIP3-H1-HT SOLV-562-TIP3-OH2-OT SOLV-562-TIP3-H2-HT - 1355 142 2119 2118 2120 # SOLV-563-TIP3-H1-HT SOLV-563-TIP3-OH2-OT SOLV-563-TIP3-H2-HT - 1356 142 2122 2121 2123 # SOLV-564-TIP3-H1-HT SOLV-564-TIP3-OH2-OT SOLV-564-TIP3-H2-HT - 1357 142 2125 2124 2126 # SOLV-565-TIP3-H1-HT SOLV-565-TIP3-OH2-OT SOLV-565-TIP3-H2-HT - 1358 142 2128 2127 2129 # SOLV-566-TIP3-H1-HT SOLV-566-TIP3-OH2-OT SOLV-566-TIP3-H2-HT - 1359 142 2131 2130 2132 # SOLV-567-TIP3-H1-HT SOLV-567-TIP3-OH2-OT SOLV-567-TIP3-H2-HT - 1360 142 2134 2133 2135 # SOLV-568-TIP3-H1-HT SOLV-568-TIP3-OH2-OT SOLV-568-TIP3-H2-HT - 1361 142 2137 2136 2138 # SOLV-569-TIP3-H1-HT SOLV-569-TIP3-OH2-OT SOLV-569-TIP3-H2-HT - 1362 142 2140 2139 2141 # SOLV-570-TIP3-H1-HT SOLV-570-TIP3-OH2-OT SOLV-570-TIP3-H2-HT - 1363 142 2143 2142 2144 # SOLV-571-TIP3-H1-HT SOLV-571-TIP3-OH2-OT SOLV-571-TIP3-H2-HT - 1364 142 2146 2145 2147 # SOLV-572-TIP3-H1-HT SOLV-572-TIP3-OH2-OT SOLV-572-TIP3-H2-HT - 1365 142 2149 2148 2150 # SOLV-573-TIP3-H1-HT SOLV-573-TIP3-OH2-OT SOLV-573-TIP3-H2-HT - 1366 142 2152 2151 2153 # SOLV-574-TIP3-H1-HT SOLV-574-TIP3-OH2-OT SOLV-574-TIP3-H2-HT - 1367 142 2155 2154 2156 # SOLV-575-TIP3-H1-HT SOLV-575-TIP3-OH2-OT SOLV-575-TIP3-H2-HT - 1368 142 2158 2157 2159 # SOLV-576-TIP3-H1-HT SOLV-576-TIP3-OH2-OT SOLV-576-TIP3-H2-HT - 1369 142 2161 2160 2162 # SOLV-577-TIP3-H1-HT SOLV-577-TIP3-OH2-OT SOLV-577-TIP3-H2-HT - 1370 142 2164 2163 2165 # SOLV-578-TIP3-H1-HT SOLV-578-TIP3-OH2-OT SOLV-578-TIP3-H2-HT - 1371 142 2167 2166 2168 # SOLV-579-TIP3-H1-HT SOLV-579-TIP3-OH2-OT SOLV-579-TIP3-H2-HT - 1372 142 2170 2169 2171 # SOLV-580-TIP3-H1-HT SOLV-580-TIP3-OH2-OT SOLV-580-TIP3-H2-HT - 1373 142 2173 2172 2174 # SOLV-581-TIP3-H1-HT SOLV-581-TIP3-OH2-OT SOLV-581-TIP3-H2-HT - 1374 142 2176 2175 2177 # SOLV-582-TIP3-H1-HT SOLV-582-TIP3-OH2-OT SOLV-582-TIP3-H2-HT - 1375 142 2179 2178 2180 # SOLV-583-TIP3-H1-HT SOLV-583-TIP3-OH2-OT SOLV-583-TIP3-H2-HT - 1376 142 2182 2181 2183 # SOLV-584-TIP3-H1-HT SOLV-584-TIP3-OH2-OT SOLV-584-TIP3-H2-HT - 1377 142 2185 2184 2186 # SOLV-585-TIP3-H1-HT SOLV-585-TIP3-OH2-OT SOLV-585-TIP3-H2-HT - 1378 142 2188 2187 2189 # SOLV-586-TIP3-H1-HT SOLV-586-TIP3-OH2-OT SOLV-586-TIP3-H2-HT - 1379 142 2191 2190 2192 # SOLV-587-TIP3-H1-HT SOLV-587-TIP3-OH2-OT SOLV-587-TIP3-H2-HT - 1380 142 2194 2193 2195 # SOLV-588-TIP3-H1-HT SOLV-588-TIP3-OH2-OT SOLV-588-TIP3-H2-HT - 1381 142 2197 2196 2198 # SOLV-589-TIP3-H1-HT SOLV-589-TIP3-OH2-OT SOLV-589-TIP3-H2-HT - 1382 142 2200 2199 2201 # SOLV-590-TIP3-H1-HT SOLV-590-TIP3-OH2-OT SOLV-590-TIP3-H2-HT - 1383 142 2203 2202 2204 # SOLV-591-TIP3-H1-HT SOLV-591-TIP3-OH2-OT SOLV-591-TIP3-H2-HT - 1384 142 2206 2205 2207 # SOLV-592-TIP3-H1-HT SOLV-592-TIP3-OH2-OT SOLV-592-TIP3-H2-HT - 1385 142 2209 2208 2210 # SOLV-593-TIP3-H1-HT SOLV-593-TIP3-OH2-OT SOLV-593-TIP3-H2-HT - 1386 142 2212 2211 2213 # SOLV-594-TIP3-H1-HT SOLV-594-TIP3-OH2-OT SOLV-594-TIP3-H2-HT - 1387 142 2215 2214 2216 # SOLV-595-TIP3-H1-HT SOLV-595-TIP3-OH2-OT SOLV-595-TIP3-H2-HT - 1388 142 2218 2217 2219 # SOLV-596-TIP3-H1-HT SOLV-596-TIP3-OH2-OT SOLV-596-TIP3-H2-HT - 1389 142 2221 2220 2222 # SOLV-597-TIP3-H1-HT SOLV-597-TIP3-OH2-OT SOLV-597-TIP3-H2-HT - 1390 142 2224 2223 2225 # SOLV-598-TIP3-H1-HT SOLV-598-TIP3-OH2-OT SOLV-598-TIP3-H2-HT - 1391 142 2227 2226 2228 # SOLV-599-TIP3-H1-HT SOLV-599-TIP3-OH2-OT SOLV-599-TIP3-H2-HT - 1392 142 2230 2229 2231 # SOLV-600-TIP3-H1-HT SOLV-600-TIP3-OH2-OT SOLV-600-TIP3-H2-HT - 1393 142 2233 2232 2234 # SOLV-601-TIP3-H1-HT SOLV-601-TIP3-OH2-OT SOLV-601-TIP3-H2-HT - 1394 142 2236 2235 2237 # SOLV-602-TIP3-H1-HT SOLV-602-TIP3-OH2-OT SOLV-602-TIP3-H2-HT - 1395 142 2239 2238 2240 # SOLV-603-TIP3-H1-HT SOLV-603-TIP3-OH2-OT SOLV-603-TIP3-H2-HT - 1396 142 2242 2241 2243 # SOLV-604-TIP3-H1-HT SOLV-604-TIP3-OH2-OT SOLV-604-TIP3-H2-HT - 1397 142 2245 2244 2246 # SOLV-605-TIP3-H1-HT SOLV-605-TIP3-OH2-OT SOLV-605-TIP3-H2-HT - 1398 142 2248 2247 2249 # SOLV-606-TIP3-H1-HT SOLV-606-TIP3-OH2-OT SOLV-606-TIP3-H2-HT - 1399 142 2251 2250 2252 # SOLV-607-TIP3-H1-HT SOLV-607-TIP3-OH2-OT SOLV-607-TIP3-H2-HT - 1400 142 2254 2253 2255 # SOLV-608-TIP3-H1-HT SOLV-608-TIP3-OH2-OT SOLV-608-TIP3-H2-HT - 1401 142 2257 2256 2258 # SOLV-609-TIP3-H1-HT SOLV-609-TIP3-OH2-OT SOLV-609-TIP3-H2-HT - 1402 142 2260 2259 2261 # SOLV-610-TIP3-H1-HT SOLV-610-TIP3-OH2-OT SOLV-610-TIP3-H2-HT - 1403 142 2263 2262 2264 # SOLV-611-TIP3-H1-HT SOLV-611-TIP3-OH2-OT SOLV-611-TIP3-H2-HT - 1404 142 2266 2265 2267 # SOLV-612-TIP3-H1-HT SOLV-612-TIP3-OH2-OT SOLV-612-TIP3-H2-HT - 1405 142 2269 2268 2270 # SOLV-613-TIP3-H1-HT SOLV-613-TIP3-OH2-OT SOLV-613-TIP3-H2-HT - 1406 142 2272 2271 2273 # SOLV-614-TIP3-H1-HT SOLV-614-TIP3-OH2-OT SOLV-614-TIP3-H2-HT - 1407 142 2275 2274 2276 # SOLV-615-TIP3-H1-HT SOLV-615-TIP3-OH2-OT SOLV-615-TIP3-H2-HT - 1408 142 2278 2277 2279 # SOLV-616-TIP3-H1-HT SOLV-616-TIP3-OH2-OT SOLV-616-TIP3-H2-HT - 1409 142 2281 2280 2282 # SOLV-617-TIP3-H1-HT SOLV-617-TIP3-OH2-OT SOLV-617-TIP3-H2-HT - 1410 142 2284 2283 2285 # SOLV-618-TIP3-H1-HT SOLV-618-TIP3-OH2-OT SOLV-618-TIP3-H2-HT - 1411 142 2287 2286 2288 # SOLV-619-TIP3-H1-HT SOLV-619-TIP3-OH2-OT SOLV-619-TIP3-H2-HT - 1412 142 2290 2289 2291 # SOLV-620-TIP3-H1-HT SOLV-620-TIP3-OH2-OT SOLV-620-TIP3-H2-HT - 1413 142 2293 2292 2294 # SOLV-621-TIP3-H1-HT SOLV-621-TIP3-OH2-OT SOLV-621-TIP3-H2-HT - 1414 142 2296 2295 2297 # SOLV-622-TIP3-H1-HT SOLV-622-TIP3-OH2-OT SOLV-622-TIP3-H2-HT - 1415 142 2299 2298 2300 # SOLV-623-TIP3-H1-HT SOLV-623-TIP3-OH2-OT SOLV-623-TIP3-H2-HT - 1416 142 2302 2301 2303 # SOLV-624-TIP3-H1-HT SOLV-624-TIP3-OH2-OT SOLV-624-TIP3-H2-HT - 1417 142 2305 2304 2306 # SOLV-625-TIP3-H1-HT SOLV-625-TIP3-OH2-OT SOLV-625-TIP3-H2-HT - 1418 142 2308 2307 2309 # SOLV-626-TIP3-H1-HT SOLV-626-TIP3-OH2-OT SOLV-626-TIP3-H2-HT - 1419 142 2311 2310 2312 # SOLV-627-TIP3-H1-HT SOLV-627-TIP3-OH2-OT SOLV-627-TIP3-H2-HT - 1420 142 2314 2313 2315 # SOLV-628-TIP3-H1-HT SOLV-628-TIP3-OH2-OT SOLV-628-TIP3-H2-HT - 1421 142 2317 2316 2318 # SOLV-629-TIP3-H1-HT SOLV-629-TIP3-OH2-OT SOLV-629-TIP3-H2-HT - 1422 142 2320 2319 2321 # SOLV-630-TIP3-H1-HT SOLV-630-TIP3-OH2-OT SOLV-630-TIP3-H2-HT - 1423 142 2323 2322 2324 # SOLV-631-TIP3-H1-HT SOLV-631-TIP3-OH2-OT SOLV-631-TIP3-H2-HT - 1424 142 2326 2325 2327 # SOLV-632-TIP3-H1-HT SOLV-632-TIP3-OH2-OT SOLV-632-TIP3-H2-HT - 1425 142 2329 2328 2330 # SOLV-633-TIP3-H1-HT SOLV-633-TIP3-OH2-OT SOLV-633-TIP3-H2-HT - 1426 142 2332 2331 2333 # SOLV-634-TIP3-H1-HT SOLV-634-TIP3-OH2-OT SOLV-634-TIP3-H2-HT - 1427 142 2335 2334 2336 # SOLV-635-TIP3-H1-HT SOLV-635-TIP3-OH2-OT SOLV-635-TIP3-H2-HT - 1428 142 2338 2337 2339 # SOLV-636-TIP3-H1-HT SOLV-636-TIP3-OH2-OT SOLV-636-TIP3-H2-HT - 1429 142 2341 2340 2342 # SOLV-637-TIP3-H1-HT SOLV-637-TIP3-OH2-OT SOLV-637-TIP3-H2-HT - 1430 142 2344 2343 2345 # SOLV-638-TIP3-H1-HT SOLV-638-TIP3-OH2-OT SOLV-638-TIP3-H2-HT - 1431 142 2347 2346 2348 # SOLV-639-TIP3-H1-HT SOLV-639-TIP3-OH2-OT SOLV-639-TIP3-H2-HT - 1432 142 2350 2349 2351 # SOLV-640-TIP3-H1-HT SOLV-640-TIP3-OH2-OT SOLV-640-TIP3-H2-HT - 1433 142 2353 2352 2354 # SOLV-641-TIP3-H1-HT SOLV-641-TIP3-OH2-OT SOLV-641-TIP3-H2-HT - 1434 142 2356 2355 2357 # SOLV-642-TIP3-H1-HT SOLV-642-TIP3-OH2-OT SOLV-642-TIP3-H2-HT - 1435 142 2359 2358 2360 # SOLV-643-TIP3-H1-HT SOLV-643-TIP3-OH2-OT SOLV-643-TIP3-H2-HT - 1436 142 2362 2361 2363 # SOLV-644-TIP3-H1-HT SOLV-644-TIP3-OH2-OT SOLV-644-TIP3-H2-HT - 1437 142 2365 2364 2366 # SOLV-645-TIP3-H1-HT SOLV-645-TIP3-OH2-OT SOLV-645-TIP3-H2-HT - 1438 142 2368 2367 2369 # SOLV-646-TIP3-H1-HT SOLV-646-TIP3-OH2-OT SOLV-646-TIP3-H2-HT - 1439 142 2371 2370 2372 # SOLV-647-TIP3-H1-HT SOLV-647-TIP3-OH2-OT SOLV-647-TIP3-H2-HT - 1440 142 2374 2373 2375 # SOLV-648-TIP3-H1-HT SOLV-648-TIP3-OH2-OT SOLV-648-TIP3-H2-HT - 1441 142 2377 2376 2378 # SOLV-649-TIP3-H1-HT SOLV-649-TIP3-OH2-OT SOLV-649-TIP3-H2-HT - 1442 142 2380 2379 2381 # SOLV-650-TIP3-H1-HT SOLV-650-TIP3-OH2-OT SOLV-650-TIP3-H2-HT - 1443 142 2383 2382 2384 # SOLV-651-TIP3-H1-HT SOLV-651-TIP3-OH2-OT SOLV-651-TIP3-H2-HT - 1444 142 2386 2385 2387 # SOLV-652-TIP3-H1-HT SOLV-652-TIP3-OH2-OT SOLV-652-TIP3-H2-HT - 1445 142 2389 2388 2390 # SOLV-653-TIP3-H1-HT SOLV-653-TIP3-OH2-OT SOLV-653-TIP3-H2-HT - 1446 142 2392 2391 2393 # SOLV-654-TIP3-H1-HT SOLV-654-TIP3-OH2-OT SOLV-654-TIP3-H2-HT - 1447 142 2395 2394 2396 # SOLV-655-TIP3-H1-HT SOLV-655-TIP3-OH2-OT SOLV-655-TIP3-H2-HT - 1448 142 2398 2397 2399 # SOLV-656-TIP3-H1-HT SOLV-656-TIP3-OH2-OT SOLV-656-TIP3-H2-HT - 1449 142 2401 2400 2402 # SOLV-657-TIP3-H1-HT SOLV-657-TIP3-OH2-OT SOLV-657-TIP3-H2-HT - 1450 142 2404 2403 2405 # SOLV-658-TIP3-H1-HT SOLV-658-TIP3-OH2-OT SOLV-658-TIP3-H2-HT - 1451 142 2407 2406 2408 # SOLV-659-TIP3-H1-HT SOLV-659-TIP3-OH2-OT SOLV-659-TIP3-H2-HT - 1452 142 2410 2409 2411 # SOLV-660-TIP3-H1-HT SOLV-660-TIP3-OH2-OT SOLV-660-TIP3-H2-HT - 1453 142 2413 2412 2414 # SOLV-661-TIP3-H1-HT SOLV-661-TIP3-OH2-OT SOLV-661-TIP3-H2-HT - 1454 142 2416 2415 2417 # SOLV-662-TIP3-H1-HT SOLV-662-TIP3-OH2-OT SOLV-662-TIP3-H2-HT - 1455 142 2419 2418 2420 # SOLV-663-TIP3-H1-HT SOLV-663-TIP3-OH2-OT SOLV-663-TIP3-H2-HT - 1456 142 2422 2421 2423 # SOLV-664-TIP3-H1-HT SOLV-664-TIP3-OH2-OT SOLV-664-TIP3-H2-HT - 1457 142 2425 2424 2426 # SOLV-665-TIP3-H1-HT SOLV-665-TIP3-OH2-OT SOLV-665-TIP3-H2-HT - 1458 142 2428 2427 2429 # SOLV-666-TIP3-H1-HT SOLV-666-TIP3-OH2-OT SOLV-666-TIP3-H2-HT - 1459 142 2431 2430 2432 # SOLV-667-TIP3-H1-HT SOLV-667-TIP3-OH2-OT SOLV-667-TIP3-H2-HT - 1460 142 2434 2433 2435 # SOLV-668-TIP3-H1-HT SOLV-668-TIP3-OH2-OT SOLV-668-TIP3-H2-HT - 1461 142 2437 2436 2438 # SOLV-669-TIP3-H1-HT SOLV-669-TIP3-OH2-OT SOLV-669-TIP3-H2-HT - 1462 142 2440 2439 2441 # SOLV-670-TIP3-H1-HT SOLV-670-TIP3-OH2-OT SOLV-670-TIP3-H2-HT - 1463 142 2443 2442 2444 # SOLV-671-TIP3-H1-HT SOLV-671-TIP3-OH2-OT SOLV-671-TIP3-H2-HT - 1464 142 2446 2445 2447 # SOLV-672-TIP3-H1-HT SOLV-672-TIP3-OH2-OT SOLV-672-TIP3-H2-HT - 1465 142 2449 2448 2450 # SOLV-673-TIP3-H1-HT SOLV-673-TIP3-OH2-OT SOLV-673-TIP3-H2-HT - 1466 142 2452 2451 2453 # SOLV-674-TIP3-H1-HT SOLV-674-TIP3-OH2-OT SOLV-674-TIP3-H2-HT - 1467 142 2455 2454 2456 # SOLV-675-TIP3-H1-HT SOLV-675-TIP3-OH2-OT SOLV-675-TIP3-H2-HT - 1468 142 2458 2457 2459 # SOLV-676-TIP3-H1-HT SOLV-676-TIP3-OH2-OT SOLV-676-TIP3-H2-HT - 1469 142 2461 2460 2462 # SOLV-677-TIP3-H1-HT SOLV-677-TIP3-OH2-OT SOLV-677-TIP3-H2-HT - 1470 142 2464 2463 2465 # SOLV-678-TIP3-H1-HT SOLV-678-TIP3-OH2-OT SOLV-678-TIP3-H2-HT - 1471 142 2467 2466 2468 # SOLV-679-TIP3-H1-HT SOLV-679-TIP3-OH2-OT SOLV-679-TIP3-H2-HT - 1472 142 2470 2469 2471 # SOLV-680-TIP3-H1-HT SOLV-680-TIP3-OH2-OT SOLV-680-TIP3-H2-HT - 1473 142 2473 2472 2474 # SOLV-681-TIP3-H1-HT SOLV-681-TIP3-OH2-OT SOLV-681-TIP3-H2-HT - 1474 142 2476 2475 2477 # SOLV-682-TIP3-H1-HT SOLV-682-TIP3-OH2-OT SOLV-682-TIP3-H2-HT - 1475 142 2479 2478 2480 # SOLV-683-TIP3-H1-HT SOLV-683-TIP3-OH2-OT SOLV-683-TIP3-H2-HT - 1476 142 2482 2481 2483 # SOLV-684-TIP3-H1-HT SOLV-684-TIP3-OH2-OT SOLV-684-TIP3-H2-HT - 1477 142 2485 2484 2486 # SOLV-685-TIP3-H1-HT SOLV-685-TIP3-OH2-OT SOLV-685-TIP3-H2-HT - 1478 142 2488 2487 2489 # SOLV-686-TIP3-H1-HT SOLV-686-TIP3-OH2-OT SOLV-686-TIP3-H2-HT - 1479 142 2491 2490 2492 # SOLV-687-TIP3-H1-HT SOLV-687-TIP3-OH2-OT SOLV-687-TIP3-H2-HT - 1480 142 2494 2493 2495 # SOLV-688-TIP3-H1-HT SOLV-688-TIP3-OH2-OT SOLV-688-TIP3-H2-HT - 1481 142 2497 2496 2498 # SOLV-689-TIP3-H1-HT SOLV-689-TIP3-OH2-OT SOLV-689-TIP3-H2-HT - 1482 142 2500 2499 2501 # SOLV-690-TIP3-H1-HT SOLV-690-TIP3-OH2-OT SOLV-690-TIP3-H2-HT - 1483 142 2503 2502 2504 # SOLV-691-TIP3-H1-HT SOLV-691-TIP3-OH2-OT SOLV-691-TIP3-H2-HT - 1484 142 2506 2505 2507 # SOLV-692-TIP3-H1-HT SOLV-692-TIP3-OH2-OT SOLV-692-TIP3-H2-HT - 1485 142 2509 2508 2510 # SOLV-693-TIP3-H1-HT SOLV-693-TIP3-OH2-OT SOLV-693-TIP3-H2-HT - 1486 142 2512 2511 2513 # SOLV-694-TIP3-H1-HT SOLV-694-TIP3-OH2-OT SOLV-694-TIP3-H2-HT - 1487 142 2515 2514 2516 # SOLV-695-TIP3-H1-HT SOLV-695-TIP3-OH2-OT SOLV-695-TIP3-H2-HT - 1488 142 2518 2517 2519 # SOLV-696-TIP3-H1-HT SOLV-696-TIP3-OH2-OT SOLV-696-TIP3-H2-HT - 1489 142 2521 2520 2522 # SOLV-697-TIP3-H1-HT SOLV-697-TIP3-OH2-OT SOLV-697-TIP3-H2-HT - 1490 142 2524 2523 2525 # SOLV-698-TIP3-H1-HT SOLV-698-TIP3-OH2-OT SOLV-698-TIP3-H2-HT - 1491 142 2527 2526 2528 # SOLV-699-TIP3-H1-HT SOLV-699-TIP3-OH2-OT SOLV-699-TIP3-H2-HT - 1492 142 2530 2529 2531 # SOLV-700-TIP3-H1-HT SOLV-700-TIP3-OH2-OT SOLV-700-TIP3-H2-HT - 1493 142 2533 2532 2534 # SOLV-701-TIP3-H1-HT SOLV-701-TIP3-OH2-OT SOLV-701-TIP3-H2-HT - 1494 142 2536 2535 2537 # SOLV-702-TIP3-H1-HT SOLV-702-TIP3-OH2-OT SOLV-702-TIP3-H2-HT - 1495 142 2539 2538 2540 # SOLV-703-TIP3-H1-HT SOLV-703-TIP3-OH2-OT SOLV-703-TIP3-H2-HT - 1496 142 2542 2541 2543 # SOLV-704-TIP3-H1-HT SOLV-704-TIP3-OH2-OT SOLV-704-TIP3-H2-HT - 1497 142 2545 2544 2546 # SOLV-705-TIP3-H1-HT SOLV-705-TIP3-OH2-OT SOLV-705-TIP3-H2-HT - 1498 142 2548 2547 2549 # SOLV-706-TIP3-H1-HT SOLV-706-TIP3-OH2-OT SOLV-706-TIP3-H2-HT - 1499 142 2551 2550 2552 # SOLV-707-TIP3-H1-HT SOLV-707-TIP3-OH2-OT SOLV-707-TIP3-H2-HT - 1500 142 2554 2553 2555 # SOLV-708-TIP3-H1-HT SOLV-708-TIP3-OH2-OT SOLV-708-TIP3-H2-HT - 1501 142 2557 2556 2558 # SOLV-709-TIP3-H1-HT SOLV-709-TIP3-OH2-OT SOLV-709-TIP3-H2-HT - 1502 142 2560 2559 2561 # SOLV-710-TIP3-H1-HT SOLV-710-TIP3-OH2-OT SOLV-710-TIP3-H2-HT - 1503 142 2563 2562 2564 # SOLV-711-TIP3-H1-HT SOLV-711-TIP3-OH2-OT SOLV-711-TIP3-H2-HT - 1504 142 2566 2565 2567 # SOLV-712-TIP3-H1-HT SOLV-712-TIP3-OH2-OT SOLV-712-TIP3-H2-HT - 1505 142 2569 2568 2570 # SOLV-713-TIP3-H1-HT SOLV-713-TIP3-OH2-OT SOLV-713-TIP3-H2-HT - 1506 142 2572 2571 2573 # SOLV-714-TIP3-H1-HT SOLV-714-TIP3-OH2-OT SOLV-714-TIP3-H2-HT - 1507 142 2575 2574 2576 # SOLV-715-TIP3-H1-HT SOLV-715-TIP3-OH2-OT SOLV-715-TIP3-H2-HT - 1508 142 2578 2577 2579 # SOLV-716-TIP3-H1-HT SOLV-716-TIP3-OH2-OT SOLV-716-TIP3-H2-HT - 1509 142 2581 2580 2582 # SOLV-717-TIP3-H1-HT SOLV-717-TIP3-OH2-OT SOLV-717-TIP3-H2-HT - 1510 142 2584 2583 2585 # SOLV-718-TIP3-H1-HT SOLV-718-TIP3-OH2-OT SOLV-718-TIP3-H2-HT - 1511 142 2587 2586 2588 # SOLV-719-TIP3-H1-HT SOLV-719-TIP3-OH2-OT SOLV-719-TIP3-H2-HT - 1512 142 2590 2589 2591 # SOLV-720-TIP3-H1-HT SOLV-720-TIP3-OH2-OT SOLV-720-TIP3-H2-HT - 1513 142 2593 2592 2594 # SOLV-721-TIP3-H1-HT SOLV-721-TIP3-OH2-OT SOLV-721-TIP3-H2-HT - 1514 142 2596 2595 2597 # SOLV-722-TIP3-H1-HT SOLV-722-TIP3-OH2-OT SOLV-722-TIP3-H2-HT - 1515 142 2599 2598 2600 # SOLV-723-TIP3-H1-HT SOLV-723-TIP3-OH2-OT SOLV-723-TIP3-H2-HT - 1516 142 2602 2601 2603 # SOLV-724-TIP3-H1-HT SOLV-724-TIP3-OH2-OT SOLV-724-TIP3-H2-HT - 1517 142 2605 2604 2606 # SOLV-725-TIP3-H1-HT SOLV-725-TIP3-OH2-OT SOLV-725-TIP3-H2-HT - 1518 142 2608 2607 2609 # SOLV-726-TIP3-H1-HT SOLV-726-TIP3-OH2-OT SOLV-726-TIP3-H2-HT - 1519 142 2611 2610 2612 # SOLV-727-TIP3-H1-HT SOLV-727-TIP3-OH2-OT SOLV-727-TIP3-H2-HT - 1520 142 2614 2613 2615 # SOLV-728-TIP3-H1-HT SOLV-728-TIP3-OH2-OT SOLV-728-TIP3-H2-HT - 1521 142 2617 2616 2618 # SOLV-729-TIP3-H1-HT SOLV-729-TIP3-OH2-OT SOLV-729-TIP3-H2-HT - 1522 142 2620 2619 2621 # SOLV-730-TIP3-H1-HT SOLV-730-TIP3-OH2-OT SOLV-730-TIP3-H2-HT - 1523 142 2623 2622 2624 # SOLV-731-TIP3-H1-HT SOLV-731-TIP3-OH2-OT SOLV-731-TIP3-H2-HT - 1524 142 2626 2625 2627 # SOLV-732-TIP3-H1-HT SOLV-732-TIP3-OH2-OT SOLV-732-TIP3-H2-HT - 1525 142 2629 2628 2630 # SOLV-733-TIP3-H1-HT SOLV-733-TIP3-OH2-OT SOLV-733-TIP3-H2-HT - 1526 142 2632 2631 2633 # SOLV-734-TIP3-H1-HT SOLV-734-TIP3-OH2-OT SOLV-734-TIP3-H2-HT - 1527 142 2635 2634 2636 # SOLV-735-TIP3-H1-HT SOLV-735-TIP3-OH2-OT SOLV-735-TIP3-H2-HT - 1528 142 2638 2637 2639 # SOLV-736-TIP3-H1-HT SOLV-736-TIP3-OH2-OT SOLV-736-TIP3-H2-HT - 1529 142 2641 2640 2642 # SOLV-737-TIP3-H1-HT SOLV-737-TIP3-OH2-OT SOLV-737-TIP3-H2-HT - 1530 142 2644 2643 2645 # SOLV-738-TIP3-H1-HT SOLV-738-TIP3-OH2-OT SOLV-738-TIP3-H2-HT - 1531 142 2647 2646 2648 # SOLV-739-TIP3-H1-HT SOLV-739-TIP3-OH2-OT SOLV-739-TIP3-H2-HT - 1532 142 2650 2649 2651 # SOLV-740-TIP3-H1-HT SOLV-740-TIP3-OH2-OT SOLV-740-TIP3-H2-HT - 1533 142 2653 2652 2654 # SOLV-741-TIP3-H1-HT SOLV-741-TIP3-OH2-OT SOLV-741-TIP3-H2-HT - 1534 142 2656 2655 2657 # SOLV-742-TIP3-H1-HT SOLV-742-TIP3-OH2-OT SOLV-742-TIP3-H2-HT - 1535 142 2659 2658 2660 # SOLV-743-TIP3-H1-HT SOLV-743-TIP3-OH2-OT SOLV-743-TIP3-H2-HT - 1536 142 2662 2661 2663 # SOLV-744-TIP3-H1-HT SOLV-744-TIP3-OH2-OT SOLV-744-TIP3-H2-HT - 1537 142 2665 2664 2666 # SOLV-745-TIP3-H1-HT SOLV-745-TIP3-OH2-OT SOLV-745-TIP3-H2-HT - 1538 142 2668 2667 2669 # SOLV-746-TIP3-H1-HT SOLV-746-TIP3-OH2-OT SOLV-746-TIP3-H2-HT - 1539 142 2671 2670 2672 # SOLV-747-TIP3-H1-HT SOLV-747-TIP3-OH2-OT SOLV-747-TIP3-H2-HT - 1540 142 2674 2673 2675 # SOLV-748-TIP3-H1-HT SOLV-748-TIP3-OH2-OT SOLV-748-TIP3-H2-HT - 1541 142 2677 2676 2678 # SOLV-749-TIP3-H1-HT SOLV-749-TIP3-OH2-OT SOLV-749-TIP3-H2-HT - 1542 142 2680 2679 2681 # SOLV-750-TIP3-H1-HT SOLV-750-TIP3-OH2-OT SOLV-750-TIP3-H2-HT - 1543 142 2683 2682 2684 # SOLV-751-TIP3-H1-HT SOLV-751-TIP3-OH2-OT SOLV-751-TIP3-H2-HT - 1544 142 2686 2685 2687 # SOLV-752-TIP3-H1-HT SOLV-752-TIP3-OH2-OT SOLV-752-TIP3-H2-HT - 1545 142 2689 2688 2690 # SOLV-753-TIP3-H1-HT SOLV-753-TIP3-OH2-OT SOLV-753-TIP3-H2-HT - 1546 142 2692 2691 2693 # SOLV-754-TIP3-H1-HT SOLV-754-TIP3-OH2-OT SOLV-754-TIP3-H2-HT - 1547 142 2695 2694 2696 # SOLV-755-TIP3-H1-HT SOLV-755-TIP3-OH2-OT SOLV-755-TIP3-H2-HT - 1548 142 2698 2697 2699 # SOLV-756-TIP3-H1-HT SOLV-756-TIP3-OH2-OT SOLV-756-TIP3-H2-HT - 1549 142 2701 2700 2702 # SOLV-757-TIP3-H1-HT SOLV-757-TIP3-OH2-OT SOLV-757-TIP3-H2-HT - 1550 142 2704 2703 2705 # SOLV-758-TIP3-H1-HT SOLV-758-TIP3-OH2-OT SOLV-758-TIP3-H2-HT - 1551 142 2707 2706 2708 # SOLV-759-TIP3-H1-HT SOLV-759-TIP3-OH2-OT SOLV-759-TIP3-H2-HT - 1552 142 2710 2709 2711 # SOLV-760-TIP3-H1-HT SOLV-760-TIP3-OH2-OT SOLV-760-TIP3-H2-HT - 1553 142 2713 2712 2714 # SOLV-761-TIP3-H1-HT SOLV-761-TIP3-OH2-OT SOLV-761-TIP3-H2-HT - 1554 142 2716 2715 2717 # SOLV-762-TIP3-H1-HT SOLV-762-TIP3-OH2-OT SOLV-762-TIP3-H2-HT - 1555 142 2719 2718 2720 # SOLV-763-TIP3-H1-HT SOLV-763-TIP3-OH2-OT SOLV-763-TIP3-H2-HT - 1556 142 2722 2721 2723 # SOLV-764-TIP3-H1-HT SOLV-764-TIP3-OH2-OT SOLV-764-TIP3-H2-HT - 1557 142 2725 2724 2726 # SOLV-765-TIP3-H1-HT SOLV-765-TIP3-OH2-OT SOLV-765-TIP3-H2-HT - 1558 142 2728 2727 2729 # SOLV-766-TIP3-H1-HT SOLV-766-TIP3-OH2-OT SOLV-766-TIP3-H2-HT - 1559 142 2731 2730 2732 # SOLV-767-TIP3-H1-HT SOLV-767-TIP3-OH2-OT SOLV-767-TIP3-H2-HT - 1560 142 2734 2733 2735 # SOLV-768-TIP3-H1-HT SOLV-768-TIP3-OH2-OT SOLV-768-TIP3-H2-HT - 1561 142 2737 2736 2738 # SOLV-769-TIP3-H1-HT SOLV-769-TIP3-OH2-OT SOLV-769-TIP3-H2-HT - 1562 142 2740 2739 2741 # SOLV-770-TIP3-H1-HT SOLV-770-TIP3-OH2-OT SOLV-770-TIP3-H2-HT - 1563 142 2743 2742 2744 # SOLV-771-TIP3-H1-HT SOLV-771-TIP3-OH2-OT SOLV-771-TIP3-H2-HT - 1564 142 2746 2745 2747 # SOLV-772-TIP3-H1-HT SOLV-772-TIP3-OH2-OT SOLV-772-TIP3-H2-HT - 1565 142 2749 2748 2750 # SOLV-773-TIP3-H1-HT SOLV-773-TIP3-OH2-OT SOLV-773-TIP3-H2-HT - 1566 142 2752 2751 2753 # SOLV-774-TIP3-H1-HT SOLV-774-TIP3-OH2-OT SOLV-774-TIP3-H2-HT - 1567 142 2755 2754 2756 # SOLV-775-TIP3-H1-HT SOLV-775-TIP3-OH2-OT SOLV-775-TIP3-H2-HT - 1568 142 2758 2757 2759 # SOLV-776-TIP3-H1-HT SOLV-776-TIP3-OH2-OT SOLV-776-TIP3-H2-HT - 1569 142 2761 2760 2762 # SOLV-777-TIP3-H1-HT SOLV-777-TIP3-OH2-OT SOLV-777-TIP3-H2-HT - 1570 142 2764 2763 2765 # SOLV-778-TIP3-H1-HT SOLV-778-TIP3-OH2-OT SOLV-778-TIP3-H2-HT - 1571 142 2767 2766 2768 # SOLV-779-TIP3-H1-HT SOLV-779-TIP3-OH2-OT SOLV-779-TIP3-H2-HT - 1572 142 2770 2769 2771 # SOLV-780-TIP3-H1-HT SOLV-780-TIP3-OH2-OT SOLV-780-TIP3-H2-HT - 1573 142 2773 2772 2774 # SOLV-781-TIP3-H1-HT SOLV-781-TIP3-OH2-OT SOLV-781-TIP3-H2-HT - 1574 142 2776 2775 2777 # SOLV-782-TIP3-H1-HT SOLV-782-TIP3-OH2-OT SOLV-782-TIP3-H2-HT - 1575 142 2779 2778 2780 # SOLV-783-TIP3-H1-HT SOLV-783-TIP3-OH2-OT SOLV-783-TIP3-H2-HT - 1576 142 2782 2781 2783 # SOLV-784-TIP3-H1-HT SOLV-784-TIP3-OH2-OT SOLV-784-TIP3-H2-HT - 1577 142 2785 2784 2786 # SOLV-785-TIP3-H1-HT SOLV-785-TIP3-OH2-OT SOLV-785-TIP3-H2-HT - 1578 142 2788 2787 2789 # SOLV-786-TIP3-H1-HT SOLV-786-TIP3-OH2-OT SOLV-786-TIP3-H2-HT - 1579 142 2791 2790 2792 # SOLV-787-TIP3-H1-HT SOLV-787-TIP3-OH2-OT SOLV-787-TIP3-H2-HT - 1580 142 2794 2793 2795 # SOLV-788-TIP3-H1-HT SOLV-788-TIP3-OH2-OT SOLV-788-TIP3-H2-HT - 1581 142 2797 2796 2798 # SOLV-789-TIP3-H1-HT SOLV-789-TIP3-OH2-OT SOLV-789-TIP3-H2-HT - 1582 142 2800 2799 2801 # SOLV-790-TIP3-H1-HT SOLV-790-TIP3-OH2-OT SOLV-790-TIP3-H2-HT - 1583 142 2803 2802 2804 # SOLV-791-TIP3-H1-HT SOLV-791-TIP3-OH2-OT SOLV-791-TIP3-H2-HT - 1584 142 2806 2805 2807 # SOLV-792-TIP3-H1-HT SOLV-792-TIP3-OH2-OT SOLV-792-TIP3-H2-HT - 1585 142 2809 2808 2810 # SOLV-793-TIP3-H1-HT SOLV-793-TIP3-OH2-OT SOLV-793-TIP3-H2-HT - 1586 142 2812 2811 2813 # SOLV-794-TIP3-H1-HT SOLV-794-TIP3-OH2-OT SOLV-794-TIP3-H2-HT - 1587 142 2815 2814 2816 # SOLV-795-TIP3-H1-HT SOLV-795-TIP3-OH2-OT SOLV-795-TIP3-H2-HT - 1588 142 2818 2817 2819 # SOLV-796-TIP3-H1-HT SOLV-796-TIP3-OH2-OT SOLV-796-TIP3-H2-HT - 1589 142 2821 2820 2822 # SOLV-797-TIP3-H1-HT SOLV-797-TIP3-OH2-OT SOLV-797-TIP3-H2-HT - 1590 142 2824 2823 2825 # SOLV-798-TIP3-H1-HT SOLV-798-TIP3-OH2-OT SOLV-798-TIP3-H2-HT - 1591 142 2827 2826 2828 # SOLV-799-TIP3-H1-HT SOLV-799-TIP3-OH2-OT SOLV-799-TIP3-H2-HT - 1592 142 2830 2829 2831 # SOLV-800-TIP3-H1-HT SOLV-800-TIP3-OH2-OT SOLV-800-TIP3-H2-HT - 1593 142 2833 2832 2834 # SOLV-801-TIP3-H1-HT SOLV-801-TIP3-OH2-OT SOLV-801-TIP3-H2-HT - 1594 142 2836 2835 2837 # SOLV-802-TIP3-H1-HT SOLV-802-TIP3-OH2-OT SOLV-802-TIP3-H2-HT - 1595 142 2839 2838 2840 # SOLV-803-TIP3-H1-HT SOLV-803-TIP3-OH2-OT SOLV-803-TIP3-H2-HT - 1596 142 2842 2841 2843 # SOLV-804-TIP3-H1-HT SOLV-804-TIP3-OH2-OT SOLV-804-TIP3-H2-HT - 1597 142 2845 2844 2846 # SOLV-805-TIP3-H1-HT SOLV-805-TIP3-OH2-OT SOLV-805-TIP3-H2-HT - 1598 142 2848 2847 2849 # SOLV-806-TIP3-H1-HT SOLV-806-TIP3-OH2-OT SOLV-806-TIP3-H2-HT - 1599 142 2851 2850 2852 # SOLV-807-TIP3-H1-HT SOLV-807-TIP3-OH2-OT SOLV-807-TIP3-H2-HT - 1600 142 2854 2853 2855 # SOLV-808-TIP3-H1-HT SOLV-808-TIP3-OH2-OT SOLV-808-TIP3-H2-HT - 1601 142 2857 2856 2858 # SOLV-809-TIP3-H1-HT SOLV-809-TIP3-OH2-OT SOLV-809-TIP3-H2-HT - 1602 142 2860 2859 2861 # SOLV-810-TIP3-H1-HT SOLV-810-TIP3-OH2-OT SOLV-810-TIP3-H2-HT - 1603 142 2863 2862 2864 # SOLV-811-TIP3-H1-HT SOLV-811-TIP3-OH2-OT SOLV-811-TIP3-H2-HT - 1604 142 2866 2865 2867 # SOLV-812-TIP3-H1-HT SOLV-812-TIP3-OH2-OT SOLV-812-TIP3-H2-HT - 1605 142 2869 2868 2870 # SOLV-813-TIP3-H1-HT SOLV-813-TIP3-OH2-OT SOLV-813-TIP3-H2-HT - 1606 142 2872 2871 2873 # SOLV-814-TIP3-H1-HT SOLV-814-TIP3-OH2-OT SOLV-814-TIP3-H2-HT - 1607 142 2875 2874 2876 # SOLV-815-TIP3-H1-HT SOLV-815-TIP3-OH2-OT SOLV-815-TIP3-H2-HT - 1608 142 2878 2877 2879 # SOLV-816-TIP3-H1-HT SOLV-816-TIP3-OH2-OT SOLV-816-TIP3-H2-HT - 1609 142 2881 2880 2882 # SOLV-817-TIP3-H1-HT SOLV-817-TIP3-OH2-OT SOLV-817-TIP3-H2-HT - 1610 142 2884 2883 2885 # SOLV-818-TIP3-H1-HT SOLV-818-TIP3-OH2-OT SOLV-818-TIP3-H2-HT - 1611 142 2887 2886 2888 # SOLV-819-TIP3-H1-HT SOLV-819-TIP3-OH2-OT SOLV-819-TIP3-H2-HT - 1612 142 2890 2889 2891 # SOLV-820-TIP3-H1-HT SOLV-820-TIP3-OH2-OT SOLV-820-TIP3-H2-HT - 1613 142 2893 2892 2894 # SOLV-821-TIP3-H1-HT SOLV-821-TIP3-OH2-OT SOLV-821-TIP3-H2-HT - 1614 142 2896 2895 2897 # SOLV-822-TIP3-H1-HT SOLV-822-TIP3-OH2-OT SOLV-822-TIP3-H2-HT - 1615 142 2899 2898 2900 # SOLV-823-TIP3-H1-HT SOLV-823-TIP3-OH2-OT SOLV-823-TIP3-H2-HT - 1616 142 2902 2901 2903 # SOLV-824-TIP3-H1-HT SOLV-824-TIP3-OH2-OT SOLV-824-TIP3-H2-HT - 1617 142 2905 2904 2906 # SOLV-825-TIP3-H1-HT SOLV-825-TIP3-OH2-OT SOLV-825-TIP3-H2-HT - 1618 142 2908 2907 2909 # SOLV-826-TIP3-H1-HT SOLV-826-TIP3-OH2-OT SOLV-826-TIP3-H2-HT - 1619 142 2911 2910 2912 # SOLV-827-TIP3-H1-HT SOLV-827-TIP3-OH2-OT SOLV-827-TIP3-H2-HT - 1620 142 2914 2913 2915 # SOLV-828-TIP3-H1-HT SOLV-828-TIP3-OH2-OT SOLV-828-TIP3-H2-HT - 1621 142 2917 2916 2918 # SOLV-829-TIP3-H1-HT SOLV-829-TIP3-OH2-OT SOLV-829-TIP3-H2-HT - 1622 142 2920 2919 2921 # SOLV-830-TIP3-H1-HT SOLV-830-TIP3-OH2-OT SOLV-830-TIP3-H2-HT - 1623 142 2923 2922 2924 # SOLV-831-TIP3-H1-HT SOLV-831-TIP3-OH2-OT SOLV-831-TIP3-H2-HT - 1624 142 2926 2925 2927 # SOLV-832-TIP3-H1-HT SOLV-832-TIP3-OH2-OT SOLV-832-TIP3-H2-HT - 1625 142 2929 2928 2930 # SOLV-833-TIP3-H1-HT SOLV-833-TIP3-OH2-OT SOLV-833-TIP3-H2-HT - 1626 142 2932 2931 2933 # SOLV-834-TIP3-H1-HT SOLV-834-TIP3-OH2-OT SOLV-834-TIP3-H2-HT - 1627 142 2935 2934 2936 # SOLV-835-TIP3-H1-HT SOLV-835-TIP3-OH2-OT SOLV-835-TIP3-H2-HT - 1628 142 2938 2937 2939 # SOLV-836-TIP3-H1-HT SOLV-836-TIP3-OH2-OT SOLV-836-TIP3-H2-HT - 1629 142 2941 2940 2942 # SOLV-837-TIP3-H1-HT SOLV-837-TIP3-OH2-OT SOLV-837-TIP3-H2-HT - 1630 142 2944 2943 2945 # SOLV-838-TIP3-H1-HT SOLV-838-TIP3-OH2-OT SOLV-838-TIP3-H2-HT - 1631 142 2947 2946 2948 # SOLV-839-TIP3-H1-HT SOLV-839-TIP3-OH2-OT SOLV-839-TIP3-H2-HT - 1632 142 2950 2949 2951 # SOLV-840-TIP3-H1-HT SOLV-840-TIP3-OH2-OT SOLV-840-TIP3-H2-HT - 1633 142 2953 2952 2954 # SOLV-841-TIP3-H1-HT SOLV-841-TIP3-OH2-OT SOLV-841-TIP3-H2-HT - 1634 142 2956 2955 2957 # SOLV-842-TIP3-H1-HT SOLV-842-TIP3-OH2-OT SOLV-842-TIP3-H2-HT - 1635 142 2959 2958 2960 # SOLV-843-TIP3-H1-HT SOLV-843-TIP3-OH2-OT SOLV-843-TIP3-H2-HT - 1636 142 2962 2961 2963 # SOLV-844-TIP3-H1-HT SOLV-844-TIP3-OH2-OT SOLV-844-TIP3-H2-HT - 1637 142 2965 2964 2966 # SOLV-845-TIP3-H1-HT SOLV-845-TIP3-OH2-OT SOLV-845-TIP3-H2-HT - 1638 142 2968 2967 2969 # SOLV-846-TIP3-H1-HT SOLV-846-TIP3-OH2-OT SOLV-846-TIP3-H2-HT - 1639 142 2971 2970 2972 # SOLV-847-TIP3-H1-HT SOLV-847-TIP3-OH2-OT SOLV-847-TIP3-H2-HT - 1640 142 2974 2973 2975 # SOLV-848-TIP3-H1-HT SOLV-848-TIP3-OH2-OT SOLV-848-TIP3-H2-HT - 1641 142 2977 2976 2978 # SOLV-849-TIP3-H1-HT SOLV-849-TIP3-OH2-OT SOLV-849-TIP3-H2-HT - 1642 142 2980 2979 2981 # SOLV-850-TIP3-H1-HT SOLV-850-TIP3-OH2-OT SOLV-850-TIP3-H2-HT - 1643 142 2983 2982 2984 # SOLV-851-TIP3-H1-HT SOLV-851-TIP3-OH2-OT SOLV-851-TIP3-H2-HT - 1644 142 2986 2985 2987 # SOLV-852-TIP3-H1-HT SOLV-852-TIP3-OH2-OT SOLV-852-TIP3-H2-HT - 1645 142 2989 2988 2990 # SOLV-853-TIP3-H1-HT SOLV-853-TIP3-OH2-OT SOLV-853-TIP3-H2-HT - 1646 142 2992 2991 2993 # SOLV-854-TIP3-H1-HT SOLV-854-TIP3-OH2-OT SOLV-854-TIP3-H2-HT - 1647 142 2995 2994 2996 # SOLV-855-TIP3-H1-HT SOLV-855-TIP3-OH2-OT SOLV-855-TIP3-H2-HT - 1648 142 2998 2997 2999 # SOLV-856-TIP3-H1-HT SOLV-856-TIP3-OH2-OT SOLV-856-TIP3-H2-HT - 1649 142 3001 3000 3002 # SOLV-857-TIP3-H1-HT SOLV-857-TIP3-OH2-OT SOLV-857-TIP3-H2-HT - 1650 142 3004 3003 3005 # SOLV-858-TIP3-H1-HT SOLV-858-TIP3-OH2-OT SOLV-858-TIP3-H2-HT - 1651 142 3007 3006 3008 # SOLV-859-TIP3-H1-HT SOLV-859-TIP3-OH2-OT SOLV-859-TIP3-H2-HT - 1652 142 3010 3009 3011 # SOLV-860-TIP3-H1-HT SOLV-860-TIP3-OH2-OT SOLV-860-TIP3-H2-HT - 1653 142 3013 3012 3014 # SOLV-861-TIP3-H1-HT SOLV-861-TIP3-OH2-OT SOLV-861-TIP3-H2-HT - 1654 142 3016 3015 3017 # SOLV-862-TIP3-H1-HT SOLV-862-TIP3-OH2-OT SOLV-862-TIP3-H2-HT - 1655 142 3019 3018 3020 # SOLV-863-TIP3-H1-HT SOLV-863-TIP3-OH2-OT SOLV-863-TIP3-H2-HT - 1656 142 3022 3021 3023 # SOLV-864-TIP3-H1-HT SOLV-864-TIP3-OH2-OT SOLV-864-TIP3-H2-HT - 1657 142 3025 3024 3026 # SOLV-865-TIP3-H1-HT SOLV-865-TIP3-OH2-OT SOLV-865-TIP3-H2-HT - 1658 142 3028 3027 3029 # SOLV-866-TIP3-H1-HT SOLV-866-TIP3-OH2-OT SOLV-866-TIP3-H2-HT - 1659 142 3031 3030 3032 # SOLV-867-TIP3-H1-HT SOLV-867-TIP3-OH2-OT SOLV-867-TIP3-H2-HT - 1660 142 3034 3033 3035 # SOLV-868-TIP3-H1-HT SOLV-868-TIP3-OH2-OT SOLV-868-TIP3-H2-HT - 1661 142 3037 3036 3038 # SOLV-869-TIP3-H1-HT SOLV-869-TIP3-OH2-OT SOLV-869-TIP3-H2-HT - 1662 142 3040 3039 3041 # SOLV-870-TIP3-H1-HT SOLV-870-TIP3-OH2-OT SOLV-870-TIP3-H2-HT - 1663 142 3043 3042 3044 # SOLV-871-TIP3-H1-HT SOLV-871-TIP3-OH2-OT SOLV-871-TIP3-H2-HT - 1664 142 3046 3045 3047 # SOLV-872-TIP3-H1-HT SOLV-872-TIP3-OH2-OT SOLV-872-TIP3-H2-HT - 1665 142 3049 3048 3050 # SOLV-873-TIP3-H1-HT SOLV-873-TIP3-OH2-OT SOLV-873-TIP3-H2-HT - 1666 142 3052 3051 3053 # SOLV-874-TIP3-H1-HT SOLV-874-TIP3-OH2-OT SOLV-874-TIP3-H2-HT - 1667 142 3055 3054 3056 # SOLV-875-TIP3-H1-HT SOLV-875-TIP3-OH2-OT SOLV-875-TIP3-H2-HT - 1668 142 3058 3057 3059 # SOLV-876-TIP3-H1-HT SOLV-876-TIP3-OH2-OT SOLV-876-TIP3-H2-HT - 1669 142 3061 3060 3062 # SOLV-877-TIP3-H1-HT SOLV-877-TIP3-OH2-OT SOLV-877-TIP3-H2-HT - 1670 142 3064 3063 3065 # SOLV-878-TIP3-H1-HT SOLV-878-TIP3-OH2-OT SOLV-878-TIP3-H2-HT - 1671 142 3067 3066 3068 # SOLV-879-TIP3-H1-HT SOLV-879-TIP3-OH2-OT SOLV-879-TIP3-H2-HT - 1672 142 3070 3069 3071 # SOLV-880-TIP3-H1-HT SOLV-880-TIP3-OH2-OT SOLV-880-TIP3-H2-HT - 1673 142 3073 3072 3074 # SOLV-881-TIP3-H1-HT SOLV-881-TIP3-OH2-OT SOLV-881-TIP3-H2-HT - 1674 142 3076 3075 3077 # SOLV-882-TIP3-H1-HT SOLV-882-TIP3-OH2-OT SOLV-882-TIP3-H2-HT - 1675 142 3079 3078 3080 # SOLV-883-TIP3-H1-HT SOLV-883-TIP3-OH2-OT SOLV-883-TIP3-H2-HT - 1676 142 3082 3081 3083 # SOLV-884-TIP3-H1-HT SOLV-884-TIP3-OH2-OT SOLV-884-TIP3-H2-HT - 1677 142 3085 3084 3086 # SOLV-885-TIP3-H1-HT SOLV-885-TIP3-OH2-OT SOLV-885-TIP3-H2-HT - 1678 142 3088 3087 3089 # SOLV-886-TIP3-H1-HT SOLV-886-TIP3-OH2-OT SOLV-886-TIP3-H2-HT - 1679 142 3091 3090 3092 # SOLV-887-TIP3-H1-HT SOLV-887-TIP3-OH2-OT SOLV-887-TIP3-H2-HT - 1680 142 3094 3093 3095 # SOLV-888-TIP3-H1-HT SOLV-888-TIP3-OH2-OT SOLV-888-TIP3-H2-HT - 1681 142 3097 3096 3098 # SOLV-889-TIP3-H1-HT SOLV-889-TIP3-OH2-OT SOLV-889-TIP3-H2-HT - 1682 142 3100 3099 3101 # SOLV-890-TIP3-H1-HT SOLV-890-TIP3-OH2-OT SOLV-890-TIP3-H2-HT - 1683 142 3103 3102 3104 # SOLV-891-TIP3-H1-HT SOLV-891-TIP3-OH2-OT SOLV-891-TIP3-H2-HT - 1684 142 3106 3105 3107 # SOLV-892-TIP3-H1-HT SOLV-892-TIP3-OH2-OT SOLV-892-TIP3-H2-HT - 1685 142 3109 3108 3110 # SOLV-893-TIP3-H1-HT SOLV-893-TIP3-OH2-OT SOLV-893-TIP3-H2-HT - 1686 142 3112 3111 3113 # SOLV-894-TIP3-H1-HT SOLV-894-TIP3-OH2-OT SOLV-894-TIP3-H2-HT - 1687 142 3115 3114 3116 # SOLV-895-TIP3-H1-HT SOLV-895-TIP3-OH2-OT SOLV-895-TIP3-H2-HT - 1688 142 3118 3117 3119 # SOLV-896-TIP3-H1-HT SOLV-896-TIP3-OH2-OT SOLV-896-TIP3-H2-HT - 1689 142 3121 3120 3122 # SOLV-897-TIP3-H1-HT SOLV-897-TIP3-OH2-OT SOLV-897-TIP3-H2-HT - 1690 142 3124 3123 3125 # SOLV-898-TIP3-H1-HT SOLV-898-TIP3-OH2-OT SOLV-898-TIP3-H2-HT - 1691 142 3127 3126 3128 # SOLV-899-TIP3-H1-HT SOLV-899-TIP3-OH2-OT SOLV-899-TIP3-H2-HT - 1692 142 3130 3129 3131 # SOLV-900-TIP3-H1-HT SOLV-900-TIP3-OH2-OT SOLV-900-TIP3-H2-HT - 1693 142 3133 3132 3134 # SOLV-901-TIP3-H1-HT SOLV-901-TIP3-OH2-OT SOLV-901-TIP3-H2-HT - 1694 142 3136 3135 3137 # SOLV-902-TIP3-H1-HT SOLV-902-TIP3-OH2-OT SOLV-902-TIP3-H2-HT - 1695 142 3139 3138 3140 # SOLV-903-TIP3-H1-HT SOLV-903-TIP3-OH2-OT SOLV-903-TIP3-H2-HT - 1696 142 3142 3141 3143 # SOLV-904-TIP3-H1-HT SOLV-904-TIP3-OH2-OT SOLV-904-TIP3-H2-HT - 1697 142 3145 3144 3146 # SOLV-905-TIP3-H1-HT SOLV-905-TIP3-OH2-OT SOLV-905-TIP3-H2-HT - 1698 142 3148 3147 3149 # SOLV-906-TIP3-H1-HT SOLV-906-TIP3-OH2-OT SOLV-906-TIP3-H2-HT - 1699 142 3151 3150 3152 # SOLV-907-TIP3-H1-HT SOLV-907-TIP3-OH2-OT SOLV-907-TIP3-H2-HT - 1700 142 3154 3153 3155 # SOLV-908-TIP3-H1-HT SOLV-908-TIP3-OH2-OT SOLV-908-TIP3-H2-HT - 1701 142 3157 3156 3158 # SOLV-909-TIP3-H1-HT SOLV-909-TIP3-OH2-OT SOLV-909-TIP3-H2-HT - 1702 142 3160 3159 3161 # SOLV-910-TIP3-H1-HT SOLV-910-TIP3-OH2-OT SOLV-910-TIP3-H2-HT - 1703 142 3163 3162 3164 # SOLV-911-TIP3-H1-HT SOLV-911-TIP3-OH2-OT SOLV-911-TIP3-H2-HT - 1704 142 3166 3165 3167 # SOLV-912-TIP3-H1-HT SOLV-912-TIP3-OH2-OT SOLV-912-TIP3-H2-HT - 1705 142 3169 3168 3170 # SOLV-913-TIP3-H1-HT SOLV-913-TIP3-OH2-OT SOLV-913-TIP3-H2-HT - 1706 142 3172 3171 3173 # SOLV-914-TIP3-H1-HT SOLV-914-TIP3-OH2-OT SOLV-914-TIP3-H2-HT - 1707 142 3175 3174 3176 # SOLV-915-TIP3-H1-HT SOLV-915-TIP3-OH2-OT SOLV-915-TIP3-H2-HT - 1708 142 3178 3177 3179 # SOLV-916-TIP3-H1-HT SOLV-916-TIP3-OH2-OT SOLV-916-TIP3-H2-HT - 1709 142 3181 3180 3182 # SOLV-917-TIP3-H1-HT SOLV-917-TIP3-OH2-OT SOLV-917-TIP3-H2-HT - 1710 142 3184 3183 3185 # SOLV-918-TIP3-H1-HT SOLV-918-TIP3-OH2-OT SOLV-918-TIP3-H2-HT - 1711 142 3187 3186 3188 # SOLV-919-TIP3-H1-HT SOLV-919-TIP3-OH2-OT SOLV-919-TIP3-H2-HT - 1712 142 3190 3189 3191 # SOLV-920-TIP3-H1-HT SOLV-920-TIP3-OH2-OT SOLV-920-TIP3-H2-HT - 1713 142 3193 3192 3194 # SOLV-921-TIP3-H1-HT SOLV-921-TIP3-OH2-OT SOLV-921-TIP3-H2-HT - 1714 142 3196 3195 3197 # SOLV-922-TIP3-H1-HT SOLV-922-TIP3-OH2-OT SOLV-922-TIP3-H2-HT - 1715 142 3199 3198 3200 # SOLV-923-TIP3-H1-HT SOLV-923-TIP3-OH2-OT SOLV-923-TIP3-H2-HT - 1716 142 3202 3201 3203 # SOLV-924-TIP3-H1-HT SOLV-924-TIP3-OH2-OT SOLV-924-TIP3-H2-HT - 1717 142 3205 3204 3206 # SOLV-925-TIP3-H1-HT SOLV-925-TIP3-OH2-OT SOLV-925-TIP3-H2-HT - 1718 142 3208 3207 3209 # SOLV-926-TIP3-H1-HT SOLV-926-TIP3-OH2-OT SOLV-926-TIP3-H2-HT - 1719 142 3211 3210 3212 # SOLV-927-TIP3-H1-HT SOLV-927-TIP3-OH2-OT SOLV-927-TIP3-H2-HT - 1720 142 3214 3213 3215 # SOLV-928-TIP3-H1-HT SOLV-928-TIP3-OH2-OT SOLV-928-TIP3-H2-HT - 1721 142 3217 3216 3218 # SOLV-929-TIP3-H1-HT SOLV-929-TIP3-OH2-OT SOLV-929-TIP3-H2-HT - 1722 142 3220 3219 3221 # SOLV-930-TIP3-H1-HT SOLV-930-TIP3-OH2-OT SOLV-930-TIP3-H2-HT - 1723 142 3223 3222 3224 # SOLV-931-TIP3-H1-HT SOLV-931-TIP3-OH2-OT SOLV-931-TIP3-H2-HT - 1724 142 3226 3225 3227 # SOLV-932-TIP3-H1-HT SOLV-932-TIP3-OH2-OT SOLV-932-TIP3-H2-HT - 1725 142 3229 3228 3230 # SOLV-933-TIP3-H1-HT SOLV-933-TIP3-OH2-OT SOLV-933-TIP3-H2-HT - 1726 142 3232 3231 3233 # SOLV-934-TIP3-H1-HT SOLV-934-TIP3-OH2-OT SOLV-934-TIP3-H2-HT - 1727 142 3235 3234 3236 # SOLV-935-TIP3-H1-HT SOLV-935-TIP3-OH2-OT SOLV-935-TIP3-H2-HT - 1728 142 3238 3237 3239 # SOLV-936-TIP3-H1-HT SOLV-936-TIP3-OH2-OT SOLV-936-TIP3-H2-HT - 1729 142 3241 3240 3242 # SOLV-937-TIP3-H1-HT SOLV-937-TIP3-OH2-OT SOLV-937-TIP3-H2-HT - 1730 142 3244 3243 3245 # SOLV-938-TIP3-H1-HT SOLV-938-TIP3-OH2-OT SOLV-938-TIP3-H2-HT - 1731 142 3247 3246 3248 # SOLV-939-TIP3-H1-HT SOLV-939-TIP3-OH2-OT SOLV-939-TIP3-H2-HT - 1732 142 3250 3249 3251 # SOLV-940-TIP3-H1-HT SOLV-940-TIP3-OH2-OT SOLV-940-TIP3-H2-HT - 1733 142 3253 3252 3254 # SOLV-941-TIP3-H1-HT SOLV-941-TIP3-OH2-OT SOLV-941-TIP3-H2-HT - 1734 142 3256 3255 3257 # SOLV-942-TIP3-H1-HT SOLV-942-TIP3-OH2-OT SOLV-942-TIP3-H2-HT - 1735 142 3259 3258 3260 # SOLV-943-TIP3-H1-HT SOLV-943-TIP3-OH2-OT SOLV-943-TIP3-H2-HT - 1736 142 3262 3261 3263 # SOLV-944-TIP3-H1-HT SOLV-944-TIP3-OH2-OT SOLV-944-TIP3-H2-HT - 1737 142 3265 3264 3266 # SOLV-945-TIP3-H1-HT SOLV-945-TIP3-OH2-OT SOLV-945-TIP3-H2-HT - 1738 142 3268 3267 3269 # SOLV-946-TIP3-H1-HT SOLV-946-TIP3-OH2-OT SOLV-946-TIP3-H2-HT - 1739 142 3271 3270 3272 # SOLV-947-TIP3-H1-HT SOLV-947-TIP3-OH2-OT SOLV-947-TIP3-H2-HT - 1740 142 3274 3273 3275 # SOLV-948-TIP3-H1-HT SOLV-948-TIP3-OH2-OT SOLV-948-TIP3-H2-HT - 1741 142 3277 3276 3278 # SOLV-949-TIP3-H1-HT SOLV-949-TIP3-OH2-OT SOLV-949-TIP3-H2-HT - 1742 142 3280 3279 3281 # SOLV-950-TIP3-H1-HT SOLV-950-TIP3-OH2-OT SOLV-950-TIP3-H2-HT - 1743 142 3283 3282 3284 # SOLV-951-TIP3-H1-HT SOLV-951-TIP3-OH2-OT SOLV-951-TIP3-H2-HT - 1744 142 3286 3285 3287 # SOLV-952-TIP3-H1-HT SOLV-952-TIP3-OH2-OT SOLV-952-TIP3-H2-HT - 1745 142 3289 3288 3290 # SOLV-953-TIP3-H1-HT SOLV-953-TIP3-OH2-OT SOLV-953-TIP3-H2-HT - 1746 142 3292 3291 3293 # SOLV-954-TIP3-H1-HT SOLV-954-TIP3-OH2-OT SOLV-954-TIP3-H2-HT - 1747 142 3295 3294 3296 # SOLV-955-TIP3-H1-HT SOLV-955-TIP3-OH2-OT SOLV-955-TIP3-H2-HT - 1748 142 3298 3297 3299 # SOLV-956-TIP3-H1-HT SOLV-956-TIP3-OH2-OT SOLV-956-TIP3-H2-HT - 1749 142 3301 3300 3302 # SOLV-957-TIP3-H1-HT SOLV-957-TIP3-OH2-OT SOLV-957-TIP3-H2-HT - 1750 142 3304 3303 3305 # SOLV-958-TIP3-H1-HT SOLV-958-TIP3-OH2-OT SOLV-958-TIP3-H2-HT - 1751 142 3307 3306 3308 # SOLV-959-TIP3-H1-HT SOLV-959-TIP3-OH2-OT SOLV-959-TIP3-H2-HT - 1752 142 3310 3309 3311 # SOLV-960-TIP3-H1-HT SOLV-960-TIP3-OH2-OT SOLV-960-TIP3-H2-HT - 1753 142 3313 3312 3314 # SOLV-961-TIP3-H1-HT SOLV-961-TIP3-OH2-OT SOLV-961-TIP3-H2-HT - 1754 142 3316 3315 3317 # SOLV-962-TIP3-H1-HT SOLV-962-TIP3-OH2-OT SOLV-962-TIP3-H2-HT - 1755 142 3319 3318 3320 # SOLV-963-TIP3-H1-HT SOLV-963-TIP3-OH2-OT SOLV-963-TIP3-H2-HT - 1756 142 3322 3321 3323 # SOLV-964-TIP3-H1-HT SOLV-964-TIP3-OH2-OT SOLV-964-TIP3-H2-HT - 1757 142 3325 3324 3326 # SOLV-965-TIP3-H1-HT SOLV-965-TIP3-OH2-OT SOLV-965-TIP3-H2-HT - 1758 142 3328 3327 3329 # SOLV-966-TIP3-H1-HT SOLV-966-TIP3-OH2-OT SOLV-966-TIP3-H2-HT - 1759 142 3331 3330 3332 # SOLV-967-TIP3-H1-HT SOLV-967-TIP3-OH2-OT SOLV-967-TIP3-H2-HT - 1760 142 3334 3333 3335 # SOLV-968-TIP3-H1-HT SOLV-968-TIP3-OH2-OT SOLV-968-TIP3-H2-HT - 1761 142 3337 3336 3338 # SOLV-969-TIP3-H1-HT SOLV-969-TIP3-OH2-OT SOLV-969-TIP3-H2-HT - 1762 142 3340 3339 3341 # SOLV-970-TIP3-H1-HT SOLV-970-TIP3-OH2-OT SOLV-970-TIP3-H2-HT - 1763 142 3343 3342 3344 # SOLV-971-TIP3-H1-HT SOLV-971-TIP3-OH2-OT SOLV-971-TIP3-H2-HT - 1764 142 3346 3345 3347 # SOLV-972-TIP3-H1-HT SOLV-972-TIP3-OH2-OT SOLV-972-TIP3-H2-HT - 1765 142 3349 3348 3350 # SOLV-973-TIP3-H1-HT SOLV-973-TIP3-OH2-OT SOLV-973-TIP3-H2-HT - 1766 142 3352 3351 3353 # SOLV-974-TIP3-H1-HT SOLV-974-TIP3-OH2-OT SOLV-974-TIP3-H2-HT - 1767 142 3355 3354 3356 # SOLV-975-TIP3-H1-HT SOLV-975-TIP3-OH2-OT SOLV-975-TIP3-H2-HT - 1768 142 3358 3357 3359 # SOLV-976-TIP3-H1-HT SOLV-976-TIP3-OH2-OT SOLV-976-TIP3-H2-HT - 1769 142 3361 3360 3362 # SOLV-977-TIP3-H1-HT SOLV-977-TIP3-OH2-OT SOLV-977-TIP3-H2-HT - 1770 142 3364 3363 3365 # SOLV-978-TIP3-H1-HT SOLV-978-TIP3-OH2-OT SOLV-978-TIP3-H2-HT - 1771 142 3367 3366 3368 # SOLV-979-TIP3-H1-HT SOLV-979-TIP3-OH2-OT SOLV-979-TIP3-H2-HT - 1772 142 3370 3369 3371 # SOLV-980-TIP3-H1-HT SOLV-980-TIP3-OH2-OT SOLV-980-TIP3-H2-HT - 1773 142 3373 3372 3374 # SOLV-981-TIP3-H1-HT SOLV-981-TIP3-OH2-OT SOLV-981-TIP3-H2-HT - 1774 142 3376 3375 3377 # SOLV-982-TIP3-H1-HT SOLV-982-TIP3-OH2-OT SOLV-982-TIP3-H2-HT - 1775 142 3379 3378 3380 # SOLV-983-TIP3-H1-HT SOLV-983-TIP3-OH2-OT SOLV-983-TIP3-H2-HT - 1776 142 3382 3381 3383 # SOLV-984-TIP3-H1-HT SOLV-984-TIP3-OH2-OT SOLV-984-TIP3-H2-HT - 1777 142 3385 3384 3386 # SOLV-985-TIP3-H1-HT SOLV-985-TIP3-OH2-OT SOLV-985-TIP3-H2-HT - 1778 142 3388 3387 3389 # SOLV-986-TIP3-H1-HT SOLV-986-TIP3-OH2-OT SOLV-986-TIP3-H2-HT - 1779 142 3391 3390 3392 # SOLV-987-TIP3-H1-HT SOLV-987-TIP3-OH2-OT SOLV-987-TIP3-H2-HT - 1780 142 3394 3393 3395 # SOLV-988-TIP3-H1-HT SOLV-988-TIP3-OH2-OT SOLV-988-TIP3-H2-HT - 1781 142 3397 3396 3398 # SOLV-989-TIP3-H1-HT SOLV-989-TIP3-OH2-OT SOLV-989-TIP3-H2-HT - 1782 142 3400 3399 3401 # SOLV-990-TIP3-H1-HT SOLV-990-TIP3-OH2-OT SOLV-990-TIP3-H2-HT - 1783 142 3403 3402 3404 # SOLV-991-TIP3-H1-HT SOLV-991-TIP3-OH2-OT SOLV-991-TIP3-H2-HT - 1784 142 3406 3405 3407 # SOLV-992-TIP3-H1-HT SOLV-992-TIP3-OH2-OT SOLV-992-TIP3-H2-HT - 1785 142 3409 3408 3410 # SOLV-993-TIP3-H1-HT SOLV-993-TIP3-OH2-OT SOLV-993-TIP3-H2-HT - 1786 142 3412 3411 3413 # SOLV-994-TIP3-H1-HT SOLV-994-TIP3-OH2-OT SOLV-994-TIP3-H2-HT - 1787 142 3415 3414 3416 # SOLV-995-TIP3-H1-HT SOLV-995-TIP3-OH2-OT SOLV-995-TIP3-H2-HT - 1788 142 3418 3417 3419 # SOLV-996-TIP3-H1-HT SOLV-996-TIP3-OH2-OT SOLV-996-TIP3-H2-HT - 1789 142 3421 3420 3422 # SOLV-997-TIP3-H1-HT SOLV-997-TIP3-OH2-OT SOLV-997-TIP3-H2-HT - 1790 142 3424 3423 3425 # SOLV-998-TIP3-H1-HT SOLV-998-TIP3-OH2-OT SOLV-998-TIP3-H2-HT - 1791 142 3427 3426 3428 # SOLV-999-TIP3-H1-HT SOLV-999-TIP3-OH2-OT SOLV-999-TIP3-H2-HT - 1792 142 3430 3429 3431 # SOLV-1000-TIP3-H1-HT SOLV-1000-TIP3-OH2-OT SOLV-1000-TIP3-H2-HT - 1793 142 3433 3432 3434 # SOLV-1001-TIP3-H1-HT SOLV-1001-TIP3-OH2-OT SOLV-1001-TIP3-H2-HT - 1794 142 3436 3435 3437 # SOLV-1002-TIP3-H1-HT SOLV-1002-TIP3-OH2-OT SOLV-1002-TIP3-H2-HT - 1795 142 3439 3438 3440 # SOLV-1003-TIP3-H1-HT SOLV-1003-TIP3-OH2-OT SOLV-1003-TIP3-H2-HT - 1796 142 3442 3441 3443 # SOLV-1004-TIP3-H1-HT SOLV-1004-TIP3-OH2-OT SOLV-1004-TIP3-H2-HT - 1797 142 3445 3444 3446 # SOLV-1005-TIP3-H1-HT SOLV-1005-TIP3-OH2-OT SOLV-1005-TIP3-H2-HT - 1798 142 3448 3447 3449 # SOLV-1006-TIP3-H1-HT SOLV-1006-TIP3-OH2-OT SOLV-1006-TIP3-H2-HT - 1799 142 3451 3450 3452 # SOLV-1007-TIP3-H1-HT SOLV-1007-TIP3-OH2-OT SOLV-1007-TIP3-H2-HT - 1800 142 3454 3453 3455 # SOLV-1008-TIP3-H1-HT SOLV-1008-TIP3-OH2-OT SOLV-1008-TIP3-H2-HT - 1801 142 3457 3456 3458 # SOLV-1009-TIP3-H1-HT SOLV-1009-TIP3-OH2-OT SOLV-1009-TIP3-H2-HT - 1802 142 3460 3459 3461 # SOLV-1010-TIP3-H1-HT SOLV-1010-TIP3-OH2-OT SOLV-1010-TIP3-H2-HT - 1803 142 3463 3462 3464 # SOLV-1011-TIP3-H1-HT SOLV-1011-TIP3-OH2-OT SOLV-1011-TIP3-H2-HT - 1804 142 3466 3465 3467 # SOLV-1012-TIP3-H1-HT SOLV-1012-TIP3-OH2-OT SOLV-1012-TIP3-H2-HT - 1805 142 3469 3468 3470 # SOLV-1013-TIP3-H1-HT SOLV-1013-TIP3-OH2-OT SOLV-1013-TIP3-H2-HT - 1806 142 3472 3471 3473 # SOLV-1014-TIP3-H1-HT SOLV-1014-TIP3-OH2-OT SOLV-1014-TIP3-H2-HT - 1807 142 3475 3474 3476 # SOLV-1015-TIP3-H1-HT SOLV-1015-TIP3-OH2-OT SOLV-1015-TIP3-H2-HT - 1808 142 3478 3477 3479 # SOLV-1016-TIP3-H1-HT SOLV-1016-TIP3-OH2-OT SOLV-1016-TIP3-H2-HT - 1809 142 3481 3480 3482 # SOLV-1017-TIP3-H1-HT SOLV-1017-TIP3-OH2-OT SOLV-1017-TIP3-H2-HT - 1810 142 3484 3483 3485 # SOLV-1018-TIP3-H1-HT SOLV-1018-TIP3-OH2-OT SOLV-1018-TIP3-H2-HT - 1811 142 3487 3486 3488 # SOLV-1019-TIP3-H1-HT SOLV-1019-TIP3-OH2-OT SOLV-1019-TIP3-H2-HT - 1812 142 3490 3489 3491 # SOLV-1020-TIP3-H1-HT SOLV-1020-TIP3-OH2-OT SOLV-1020-TIP3-H2-HT - 1813 142 3493 3492 3494 # SOLV-1021-TIP3-H1-HT SOLV-1021-TIP3-OH2-OT SOLV-1021-TIP3-H2-HT - 1814 142 3496 3495 3497 # SOLV-1022-TIP3-H1-HT SOLV-1022-TIP3-OH2-OT SOLV-1022-TIP3-H2-HT - 1815 142 3499 3498 3500 # SOLV-1023-TIP3-H1-HT SOLV-1023-TIP3-OH2-OT SOLV-1023-TIP3-H2-HT - 1816 142 3502 3501 3503 # SOLV-1024-TIP3-H1-HT SOLV-1024-TIP3-OH2-OT SOLV-1024-TIP3-H2-HT - 1817 142 3505 3504 3506 # SOLV-1025-TIP3-H1-HT SOLV-1025-TIP3-OH2-OT SOLV-1025-TIP3-H2-HT - 1818 142 3508 3507 3509 # SOLV-1026-TIP3-H1-HT SOLV-1026-TIP3-OH2-OT SOLV-1026-TIP3-H2-HT - 1819 142 3511 3510 3512 # SOLV-1027-TIP3-H1-HT SOLV-1027-TIP3-OH2-OT SOLV-1027-TIP3-H2-HT - 1820 142 3514 3513 3515 # SOLV-1028-TIP3-H1-HT SOLV-1028-TIP3-OH2-OT SOLV-1028-TIP3-H2-HT - 1821 142 3517 3516 3518 # SOLV-1029-TIP3-H1-HT SOLV-1029-TIP3-OH2-OT SOLV-1029-TIP3-H2-HT - 1822 142 3520 3519 3521 # SOLV-1030-TIP3-H1-HT SOLV-1030-TIP3-OH2-OT SOLV-1030-TIP3-H2-HT - 1823 142 3523 3522 3524 # SOLV-1031-TIP3-H1-HT SOLV-1031-TIP3-OH2-OT SOLV-1031-TIP3-H2-HT - 1824 142 3526 3525 3527 # SOLV-1032-TIP3-H1-HT SOLV-1032-TIP3-OH2-OT SOLV-1032-TIP3-H2-HT - 1825 142 3529 3528 3530 # SOLV-1033-TIP3-H1-HT SOLV-1033-TIP3-OH2-OT SOLV-1033-TIP3-H2-HT - 1826 142 3532 3531 3533 # SOLV-1034-TIP3-H1-HT SOLV-1034-TIP3-OH2-OT SOLV-1034-TIP3-H2-HT - 1827 142 3535 3534 3536 # SOLV-1035-TIP3-H1-HT SOLV-1035-TIP3-OH2-OT SOLV-1035-TIP3-H2-HT - 1828 142 3538 3537 3539 # SOLV-1036-TIP3-H1-HT SOLV-1036-TIP3-OH2-OT SOLV-1036-TIP3-H2-HT - 1829 142 3541 3540 3542 # SOLV-1037-TIP3-H1-HT SOLV-1037-TIP3-OH2-OT SOLV-1037-TIP3-H2-HT - 1830 142 3544 3543 3545 # SOLV-1038-TIP3-H1-HT SOLV-1038-TIP3-OH2-OT SOLV-1038-TIP3-H2-HT - 1831 142 3547 3546 3548 # SOLV-1039-TIP3-H1-HT SOLV-1039-TIP3-OH2-OT SOLV-1039-TIP3-H2-HT - 1832 142 3550 3549 3551 # SOLV-1040-TIP3-H1-HT SOLV-1040-TIP3-OH2-OT SOLV-1040-TIP3-H2-HT - 1833 142 3553 3552 3554 # SOLV-1041-TIP3-H1-HT SOLV-1041-TIP3-OH2-OT SOLV-1041-TIP3-H2-HT - 1834 142 3556 3555 3557 # SOLV-1042-TIP3-H1-HT SOLV-1042-TIP3-OH2-OT SOLV-1042-TIP3-H2-HT - 1835 142 3559 3558 3560 # SOLV-1043-TIP3-H1-HT SOLV-1043-TIP3-OH2-OT SOLV-1043-TIP3-H2-HT - 1836 142 3562 3561 3563 # SOLV-1044-TIP3-H1-HT SOLV-1044-TIP3-OH2-OT SOLV-1044-TIP3-H2-HT - 1837 142 3565 3564 3566 # SOLV-1045-TIP3-H1-HT SOLV-1045-TIP3-OH2-OT SOLV-1045-TIP3-H2-HT - 1838 142 3568 3567 3569 # SOLV-1046-TIP3-H1-HT SOLV-1046-TIP3-OH2-OT SOLV-1046-TIP3-H2-HT - 1839 142 3571 3570 3572 # SOLV-1047-TIP3-H1-HT SOLV-1047-TIP3-OH2-OT SOLV-1047-TIP3-H2-HT - 1840 142 3574 3573 3575 # SOLV-1048-TIP3-H1-HT SOLV-1048-TIP3-OH2-OT SOLV-1048-TIP3-H2-HT - 1841 142 3577 3576 3578 # SOLV-1049-TIP3-H1-HT SOLV-1049-TIP3-OH2-OT SOLV-1049-TIP3-H2-HT - 1842 142 3580 3579 3581 # SOLV-1050-TIP3-H1-HT SOLV-1050-TIP3-OH2-OT SOLV-1050-TIP3-H2-HT - 1843 142 3583 3582 3584 # SOLV-1051-TIP3-H1-HT SOLV-1051-TIP3-OH2-OT SOLV-1051-TIP3-H2-HT - 1844 142 3586 3585 3587 # SOLV-1052-TIP3-H1-HT SOLV-1052-TIP3-OH2-OT SOLV-1052-TIP3-H2-HT - 1845 142 3589 3588 3590 # SOLV-1053-TIP3-H1-HT SOLV-1053-TIP3-OH2-OT SOLV-1053-TIP3-H2-HT - 1846 142 3592 3591 3593 # SOLV-1054-TIP3-H1-HT SOLV-1054-TIP3-OH2-OT SOLV-1054-TIP3-H2-HT - 1847 142 3595 3594 3596 # SOLV-1055-TIP3-H1-HT SOLV-1055-TIP3-OH2-OT SOLV-1055-TIP3-H2-HT - 1848 142 3598 3597 3599 # SOLV-1056-TIP3-H1-HT SOLV-1056-TIP3-OH2-OT SOLV-1056-TIP3-H2-HT - 1849 142 3601 3600 3602 # SOLV-1057-TIP3-H1-HT SOLV-1057-TIP3-OH2-OT SOLV-1057-TIP3-H2-HT - 1850 142 3604 3603 3605 # SOLV-1058-TIP3-H1-HT SOLV-1058-TIP3-OH2-OT SOLV-1058-TIP3-H2-HT - 1851 142 3607 3606 3608 # SOLV-1059-TIP3-H1-HT SOLV-1059-TIP3-OH2-OT SOLV-1059-TIP3-H2-HT - 1852 142 3610 3609 3611 # SOLV-1060-TIP3-H1-HT SOLV-1060-TIP3-OH2-OT SOLV-1060-TIP3-H2-HT - 1853 142 3613 3612 3614 # SOLV-1061-TIP3-H1-HT SOLV-1061-TIP3-OH2-OT SOLV-1061-TIP3-H2-HT - 1854 142 3616 3615 3617 # SOLV-1062-TIP3-H1-HT SOLV-1062-TIP3-OH2-OT SOLV-1062-TIP3-H2-HT - 1855 142 3619 3618 3620 # SOLV-1063-TIP3-H1-HT SOLV-1063-TIP3-OH2-OT SOLV-1063-TIP3-H2-HT - 1856 142 3622 3621 3623 # SOLV-1064-TIP3-H1-HT SOLV-1064-TIP3-OH2-OT SOLV-1064-TIP3-H2-HT - 1857 142 3625 3624 3626 # SOLV-1065-TIP3-H1-HT SOLV-1065-TIP3-OH2-OT SOLV-1065-TIP3-H2-HT - 1858 142 3628 3627 3629 # SOLV-1066-TIP3-H1-HT SOLV-1066-TIP3-OH2-OT SOLV-1066-TIP3-H2-HT - 1859 142 3631 3630 3632 # SOLV-1067-TIP3-H1-HT SOLV-1067-TIP3-OH2-OT SOLV-1067-TIP3-H2-HT - 1860 142 3634 3633 3635 # SOLV-1068-TIP3-H1-HT SOLV-1068-TIP3-OH2-OT SOLV-1068-TIP3-H2-HT - 1861 142 3637 3636 3638 # SOLV-1069-TIP3-H1-HT SOLV-1069-TIP3-OH2-OT SOLV-1069-TIP3-H2-HT - 1862 142 3640 3639 3641 # SOLV-1070-TIP3-H1-HT SOLV-1070-TIP3-OH2-OT SOLV-1070-TIP3-H2-HT - 1863 142 3643 3642 3644 # SOLV-1071-TIP3-H1-HT SOLV-1071-TIP3-OH2-OT SOLV-1071-TIP3-H2-HT - 1864 142 3646 3645 3647 # SOLV-1072-TIP3-H1-HT SOLV-1072-TIP3-OH2-OT SOLV-1072-TIP3-H2-HT - 1865 142 3649 3648 3650 # SOLV-1073-TIP3-H1-HT SOLV-1073-TIP3-OH2-OT SOLV-1073-TIP3-H2-HT - 1866 142 3652 3651 3653 # SOLV-1074-TIP3-H1-HT SOLV-1074-TIP3-OH2-OT SOLV-1074-TIP3-H2-HT - 1867 142 3655 3654 3656 # SOLV-1075-TIP3-H1-HT SOLV-1075-TIP3-OH2-OT SOLV-1075-TIP3-H2-HT - 1868 142 3658 3657 3659 # SOLV-1076-TIP3-H1-HT SOLV-1076-TIP3-OH2-OT SOLV-1076-TIP3-H2-HT - 1869 142 3661 3660 3662 # SOLV-1077-TIP3-H1-HT SOLV-1077-TIP3-OH2-OT SOLV-1077-TIP3-H2-HT - 1870 142 3664 3663 3665 # SOLV-1078-TIP3-H1-HT SOLV-1078-TIP3-OH2-OT SOLV-1078-TIP3-H2-HT - 1871 142 3667 3666 3668 # SOLV-1079-TIP3-H1-HT SOLV-1079-TIP3-OH2-OT SOLV-1079-TIP3-H2-HT - 1872 142 3670 3669 3671 # SOLV-1080-TIP3-H1-HT SOLV-1080-TIP3-OH2-OT SOLV-1080-TIP3-H2-HT - 1873 142 3673 3672 3674 # SOLV-1081-TIP3-H1-HT SOLV-1081-TIP3-OH2-OT SOLV-1081-TIP3-H2-HT - 1874 142 3676 3675 3677 # SOLV-1082-TIP3-H1-HT SOLV-1082-TIP3-OH2-OT SOLV-1082-TIP3-H2-HT - 1875 142 3679 3678 3680 # SOLV-1083-TIP3-H1-HT SOLV-1083-TIP3-OH2-OT SOLV-1083-TIP3-H2-HT - 1876 142 3682 3681 3683 # SOLV-1084-TIP3-H1-HT SOLV-1084-TIP3-OH2-OT SOLV-1084-TIP3-H2-HT - 1877 142 3685 3684 3686 # SOLV-1085-TIP3-H1-HT SOLV-1085-TIP3-OH2-OT SOLV-1085-TIP3-H2-HT - 1878 142 3688 3687 3689 # SOLV-1086-TIP3-H1-HT SOLV-1086-TIP3-OH2-OT SOLV-1086-TIP3-H2-HT - 1879 142 3691 3690 3692 # SOLV-1087-TIP3-H1-HT SOLV-1087-TIP3-OH2-OT SOLV-1087-TIP3-H2-HT - 1880 142 3694 3693 3695 # SOLV-1088-TIP3-H1-HT SOLV-1088-TIP3-OH2-OT SOLV-1088-TIP3-H2-HT - 1881 142 3697 3696 3698 # SOLV-1089-TIP3-H1-HT SOLV-1089-TIP3-OH2-OT SOLV-1089-TIP3-H2-HT - 1882 142 3700 3699 3701 # SOLV-1090-TIP3-H1-HT SOLV-1090-TIP3-OH2-OT SOLV-1090-TIP3-H2-HT - 1883 142 3703 3702 3704 # SOLV-1091-TIP3-H1-HT SOLV-1091-TIP3-OH2-OT SOLV-1091-TIP3-H2-HT - 1884 142 3706 3705 3707 # SOLV-1092-TIP3-H1-HT SOLV-1092-TIP3-OH2-OT SOLV-1092-TIP3-H2-HT - 1885 142 3709 3708 3710 # SOLV-1093-TIP3-H1-HT SOLV-1093-TIP3-OH2-OT SOLV-1093-TIP3-H2-HT - 1886 142 3712 3711 3713 # SOLV-1094-TIP3-H1-HT SOLV-1094-TIP3-OH2-OT SOLV-1094-TIP3-H2-HT - 1887 142 3715 3714 3716 # SOLV-1095-TIP3-H1-HT SOLV-1095-TIP3-OH2-OT SOLV-1095-TIP3-H2-HT - 1888 142 3718 3717 3719 # SOLV-1096-TIP3-H1-HT SOLV-1096-TIP3-OH2-OT SOLV-1096-TIP3-H2-HT - 1889 142 3721 3720 3722 # SOLV-1097-TIP3-H1-HT SOLV-1097-TIP3-OH2-OT SOLV-1097-TIP3-H2-HT - 1890 142 3724 3723 3725 # SOLV-1098-TIP3-H1-HT SOLV-1098-TIP3-OH2-OT SOLV-1098-TIP3-H2-HT - 1891 142 3727 3726 3728 # SOLV-1099-TIP3-H1-HT SOLV-1099-TIP3-OH2-OT SOLV-1099-TIP3-H2-HT - 1892 142 3730 3729 3731 # SOLV-1100-TIP3-H1-HT SOLV-1100-TIP3-OH2-OT SOLV-1100-TIP3-H2-HT - 1893 142 3733 3732 3734 # SOLV-1101-TIP3-H1-HT SOLV-1101-TIP3-OH2-OT SOLV-1101-TIP3-H2-HT - 1894 142 3736 3735 3737 # SOLV-1102-TIP3-H1-HT SOLV-1102-TIP3-OH2-OT SOLV-1102-TIP3-H2-HT - 1895 142 3739 3738 3740 # SOLV-1103-TIP3-H1-HT SOLV-1103-TIP3-OH2-OT SOLV-1103-TIP3-H2-HT - 1896 142 3742 3741 3743 # SOLV-1104-TIP3-H1-HT SOLV-1104-TIP3-OH2-OT SOLV-1104-TIP3-H2-HT - 1897 142 3745 3744 3746 # SOLV-1105-TIP3-H1-HT SOLV-1105-TIP3-OH2-OT SOLV-1105-TIP3-H2-HT - 1898 142 3748 3747 3749 # SOLV-1106-TIP3-H1-HT SOLV-1106-TIP3-OH2-OT SOLV-1106-TIP3-H2-HT - 1899 142 3751 3750 3752 # SOLV-1107-TIP3-H1-HT SOLV-1107-TIP3-OH2-OT SOLV-1107-TIP3-H2-HT - 1900 142 3754 3753 3755 # SOLV-1108-TIP3-H1-HT SOLV-1108-TIP3-OH2-OT SOLV-1108-TIP3-H2-HT - 1901 142 3757 3756 3758 # SOLV-1109-TIP3-H1-HT SOLV-1109-TIP3-OH2-OT SOLV-1109-TIP3-H2-HT - 1902 142 3760 3759 3761 # SOLV-1110-TIP3-H1-HT SOLV-1110-TIP3-OH2-OT SOLV-1110-TIP3-H2-HT - 1903 142 3763 3762 3764 # SOLV-1111-TIP3-H1-HT SOLV-1111-TIP3-OH2-OT SOLV-1111-TIP3-H2-HT - 1904 142 3766 3765 3767 # SOLV-1112-TIP3-H1-HT SOLV-1112-TIP3-OH2-OT SOLV-1112-TIP3-H2-HT - 1905 142 3769 3768 3770 # SOLV-1113-TIP3-H1-HT SOLV-1113-TIP3-OH2-OT SOLV-1113-TIP3-H2-HT - 1906 142 3772 3771 3773 # SOLV-1114-TIP3-H1-HT SOLV-1114-TIP3-OH2-OT SOLV-1114-TIP3-H2-HT - 1907 142 3775 3774 3776 # SOLV-1115-TIP3-H1-HT SOLV-1115-TIP3-OH2-OT SOLV-1115-TIP3-H2-HT - 1908 142 3778 3777 3779 # SOLV-1116-TIP3-H1-HT SOLV-1116-TIP3-OH2-OT SOLV-1116-TIP3-H2-HT - 1909 142 3781 3780 3782 # SOLV-1117-TIP3-H1-HT SOLV-1117-TIP3-OH2-OT SOLV-1117-TIP3-H2-HT - 1910 142 3784 3783 3785 # SOLV-1118-TIP3-H1-HT SOLV-1118-TIP3-OH2-OT SOLV-1118-TIP3-H2-HT - 1911 142 3787 3786 3788 # SOLV-1119-TIP3-H1-HT SOLV-1119-TIP3-OH2-OT SOLV-1119-TIP3-H2-HT - 1912 142 3790 3789 3791 # SOLV-1120-TIP3-H1-HT SOLV-1120-TIP3-OH2-OT SOLV-1120-TIP3-H2-HT - 1913 142 3793 3792 3794 # SOLV-1121-TIP3-H1-HT SOLV-1121-TIP3-OH2-OT SOLV-1121-TIP3-H2-HT - 1914 142 3796 3795 3797 # SOLV-1122-TIP3-H1-HT SOLV-1122-TIP3-OH2-OT SOLV-1122-TIP3-H2-HT - 1915 142 3799 3798 3800 # SOLV-1123-TIP3-H1-HT SOLV-1123-TIP3-OH2-OT SOLV-1123-TIP3-H2-HT - 1916 142 3802 3801 3803 # SOLV-1124-TIP3-H1-HT SOLV-1124-TIP3-OH2-OT SOLV-1124-TIP3-H2-HT - 1917 142 3805 3804 3806 # SOLV-1125-TIP3-H1-HT SOLV-1125-TIP3-OH2-OT SOLV-1125-TIP3-H2-HT - 1918 142 3808 3807 3809 # SOLV-1126-TIP3-H1-HT SOLV-1126-TIP3-OH2-OT SOLV-1126-TIP3-H2-HT - 1919 142 3811 3810 3812 # SOLV-1127-TIP3-H1-HT SOLV-1127-TIP3-OH2-OT SOLV-1127-TIP3-H2-HT - 1920 142 3814 3813 3815 # SOLV-1128-TIP3-H1-HT SOLV-1128-TIP3-OH2-OT SOLV-1128-TIP3-H2-HT - 1921 142 3817 3816 3818 # SOLV-1129-TIP3-H1-HT SOLV-1129-TIP3-OH2-OT SOLV-1129-TIP3-H2-HT - 1922 142 3820 3819 3821 # SOLV-1130-TIP3-H1-HT SOLV-1130-TIP3-OH2-OT SOLV-1130-TIP3-H2-HT - 1923 142 3823 3822 3824 # SOLV-1131-TIP3-H1-HT SOLV-1131-TIP3-OH2-OT SOLV-1131-TIP3-H2-HT - 1924 142 3826 3825 3827 # SOLV-1132-TIP3-H1-HT SOLV-1132-TIP3-OH2-OT SOLV-1132-TIP3-H2-HT - 1925 142 3829 3828 3830 # SOLV-1133-TIP3-H1-HT SOLV-1133-TIP3-OH2-OT SOLV-1133-TIP3-H2-HT - 1926 142 3832 3831 3833 # SOLV-1134-TIP3-H1-HT SOLV-1134-TIP3-OH2-OT SOLV-1134-TIP3-H2-HT - 1927 142 3835 3834 3836 # SOLV-1135-TIP3-H1-HT SOLV-1135-TIP3-OH2-OT SOLV-1135-TIP3-H2-HT - 1928 142 3838 3837 3839 # SOLV-1136-TIP3-H1-HT SOLV-1136-TIP3-OH2-OT SOLV-1136-TIP3-H2-HT - 1929 142 3841 3840 3842 # SOLV-1137-TIP3-H1-HT SOLV-1137-TIP3-OH2-OT SOLV-1137-TIP3-H2-HT - 1930 142 3844 3843 3845 # SOLV-1138-TIP3-H1-HT SOLV-1138-TIP3-OH2-OT SOLV-1138-TIP3-H2-HT - 1931 142 3847 3846 3848 # SOLV-1139-TIP3-H1-HT SOLV-1139-TIP3-OH2-OT SOLV-1139-TIP3-H2-HT - 1932 142 3850 3849 3851 # SOLV-1140-TIP3-H1-HT SOLV-1140-TIP3-OH2-OT SOLV-1140-TIP3-H2-HT - 1933 142 3853 3852 3854 # SOLV-1141-TIP3-H1-HT SOLV-1141-TIP3-OH2-OT SOLV-1141-TIP3-H2-HT - 1934 142 3856 3855 3857 # SOLV-1142-TIP3-H1-HT SOLV-1142-TIP3-OH2-OT SOLV-1142-TIP3-H2-HT - 1935 142 3859 3858 3860 # SOLV-1143-TIP3-H1-HT SOLV-1143-TIP3-OH2-OT SOLV-1143-TIP3-H2-HT - 1936 142 3862 3861 3863 # SOLV-1144-TIP3-H1-HT SOLV-1144-TIP3-OH2-OT SOLV-1144-TIP3-H2-HT - 1937 142 3865 3864 3866 # SOLV-1145-TIP3-H1-HT SOLV-1145-TIP3-OH2-OT SOLV-1145-TIP3-H2-HT - 1938 142 3868 3867 3869 # SOLV-1146-TIP3-H1-HT SOLV-1146-TIP3-OH2-OT SOLV-1146-TIP3-H2-HT - 1939 142 3871 3870 3872 # SOLV-1147-TIP3-H1-HT SOLV-1147-TIP3-OH2-OT SOLV-1147-TIP3-H2-HT - 1940 142 3874 3873 3875 # SOLV-1148-TIP3-H1-HT SOLV-1148-TIP3-OH2-OT SOLV-1148-TIP3-H2-HT - 1941 142 3877 3876 3878 # SOLV-1149-TIP3-H1-HT SOLV-1149-TIP3-OH2-OT SOLV-1149-TIP3-H2-HT - 1942 142 3880 3879 3881 # SOLV-1150-TIP3-H1-HT SOLV-1150-TIP3-OH2-OT SOLV-1150-TIP3-H2-HT - 1943 142 3883 3882 3884 # SOLV-1151-TIP3-H1-HT SOLV-1151-TIP3-OH2-OT SOLV-1151-TIP3-H2-HT - 1944 142 3886 3885 3887 # SOLV-1152-TIP3-H1-HT SOLV-1152-TIP3-OH2-OT SOLV-1152-TIP3-H2-HT - 1945 142 3889 3888 3890 # SOLV-1153-TIP3-H1-HT SOLV-1153-TIP3-OH2-OT SOLV-1153-TIP3-H2-HT - 1946 142 3892 3891 3893 # SOLV-1154-TIP3-H1-HT SOLV-1154-TIP3-OH2-OT SOLV-1154-TIP3-H2-HT - 1947 142 3895 3894 3896 # SOLV-1155-TIP3-H1-HT SOLV-1155-TIP3-OH2-OT SOLV-1155-TIP3-H2-HT - 1948 142 3898 3897 3899 # SOLV-1156-TIP3-H1-HT SOLV-1156-TIP3-OH2-OT SOLV-1156-TIP3-H2-HT - 1949 142 3901 3900 3902 # SOLV-1157-TIP3-H1-HT SOLV-1157-TIP3-OH2-OT SOLV-1157-TIP3-H2-HT - 1950 142 3904 3903 3905 # SOLV-1158-TIP3-H1-HT SOLV-1158-TIP3-OH2-OT SOLV-1158-TIP3-H2-HT - 1951 142 3907 3906 3908 # SOLV-1159-TIP3-H1-HT SOLV-1159-TIP3-OH2-OT SOLV-1159-TIP3-H2-HT - 1952 142 3910 3909 3911 # SOLV-1160-TIP3-H1-HT SOLV-1160-TIP3-OH2-OT SOLV-1160-TIP3-H2-HT - 1953 142 3913 3912 3914 # SOLV-1161-TIP3-H1-HT SOLV-1161-TIP3-OH2-OT SOLV-1161-TIP3-H2-HT - 1954 142 3916 3915 3917 # SOLV-1162-TIP3-H1-HT SOLV-1162-TIP3-OH2-OT SOLV-1162-TIP3-H2-HT - 1955 142 3919 3918 3920 # SOLV-1163-TIP3-H1-HT SOLV-1163-TIP3-OH2-OT SOLV-1163-TIP3-H2-HT - 1956 142 3922 3921 3923 # SOLV-1164-TIP3-H1-HT SOLV-1164-TIP3-OH2-OT SOLV-1164-TIP3-H2-HT - 1957 142 3925 3924 3926 # SOLV-1165-TIP3-H1-HT SOLV-1165-TIP3-OH2-OT SOLV-1165-TIP3-H2-HT - 1958 142 3928 3927 3929 # SOLV-1166-TIP3-H1-HT SOLV-1166-TIP3-OH2-OT SOLV-1166-TIP3-H2-HT - 1959 142 3931 3930 3932 # SOLV-1167-TIP3-H1-HT SOLV-1167-TIP3-OH2-OT SOLV-1167-TIP3-H2-HT - 1960 142 3934 3933 3935 # SOLV-1168-TIP3-H1-HT SOLV-1168-TIP3-OH2-OT SOLV-1168-TIP3-H2-HT - 1961 142 3937 3936 3938 # SOLV-1169-TIP3-H1-HT SOLV-1169-TIP3-OH2-OT SOLV-1169-TIP3-H2-HT - 1962 142 3940 3939 3941 # SOLV-1170-TIP3-H1-HT SOLV-1170-TIP3-OH2-OT SOLV-1170-TIP3-H2-HT - 1963 142 3943 3942 3944 # SOLV-1171-TIP3-H1-HT SOLV-1171-TIP3-OH2-OT SOLV-1171-TIP3-H2-HT - 1964 142 3946 3945 3947 # SOLV-1172-TIP3-H1-HT SOLV-1172-TIP3-OH2-OT SOLV-1172-TIP3-H2-HT - 1965 142 3949 3948 3950 # SOLV-1173-TIP3-H1-HT SOLV-1173-TIP3-OH2-OT SOLV-1173-TIP3-H2-HT - 1966 142 3952 3951 3953 # SOLV-1174-TIP3-H1-HT SOLV-1174-TIP3-OH2-OT SOLV-1174-TIP3-H2-HT - 1967 142 3955 3954 3956 # SOLV-1175-TIP3-H1-HT SOLV-1175-TIP3-OH2-OT SOLV-1175-TIP3-H2-HT - 1968 142 3958 3957 3959 # SOLV-1176-TIP3-H1-HT SOLV-1176-TIP3-OH2-OT SOLV-1176-TIP3-H2-HT - 1969 142 3961 3960 3962 # SOLV-1177-TIP3-H1-HT SOLV-1177-TIP3-OH2-OT SOLV-1177-TIP3-H2-HT - 1970 142 3964 3963 3965 # SOLV-1178-TIP3-H1-HT SOLV-1178-TIP3-OH2-OT SOLV-1178-TIP3-H2-HT - 1971 142 3967 3966 3968 # SOLV-1179-TIP3-H1-HT SOLV-1179-TIP3-OH2-OT SOLV-1179-TIP3-H2-HT - 1972 142 3970 3969 3971 # SOLV-1180-TIP3-H1-HT SOLV-1180-TIP3-OH2-OT SOLV-1180-TIP3-H2-HT - 1973 142 3973 3972 3974 # SOLV-1181-TIP3-H1-HT SOLV-1181-TIP3-OH2-OT SOLV-1181-TIP3-H2-HT - 1974 142 3976 3975 3977 # SOLV-1182-TIP3-H1-HT SOLV-1182-TIP3-OH2-OT SOLV-1182-TIP3-H2-HT - 1975 142 3979 3978 3980 # SOLV-1183-TIP3-H1-HT SOLV-1183-TIP3-OH2-OT SOLV-1183-TIP3-H2-HT - 1976 142 3982 3981 3983 # SOLV-1184-TIP3-H1-HT SOLV-1184-TIP3-OH2-OT SOLV-1184-TIP3-H2-HT - 1977 142 3985 3984 3986 # SOLV-1185-TIP3-H1-HT SOLV-1185-TIP3-OH2-OT SOLV-1185-TIP3-H2-HT - 1978 142 3988 3987 3989 # SOLV-1186-TIP3-H1-HT SOLV-1186-TIP3-OH2-OT SOLV-1186-TIP3-H2-HT - 1979 142 3991 3990 3992 # SOLV-1187-TIP3-H1-HT SOLV-1187-TIP3-OH2-OT SOLV-1187-TIP3-H2-HT - 1980 142 3994 3993 3995 # SOLV-1188-TIP3-H1-HT SOLV-1188-TIP3-OH2-OT SOLV-1188-TIP3-H2-HT - 1981 142 3997 3996 3998 # SOLV-1189-TIP3-H1-HT SOLV-1189-TIP3-OH2-OT SOLV-1189-TIP3-H2-HT - 1982 142 4000 3999 4001 # SOLV-1190-TIP3-H1-HT SOLV-1190-TIP3-OH2-OT SOLV-1190-TIP3-H2-HT - 1983 142 4003 4002 4004 # SOLV-1191-TIP3-H1-HT SOLV-1191-TIP3-OH2-OT SOLV-1191-TIP3-H2-HT - 1984 142 4006 4005 4007 # SOLV-1192-TIP3-H1-HT SOLV-1192-TIP3-OH2-OT SOLV-1192-TIP3-H2-HT - 1985 142 4009 4008 4010 # SOLV-1193-TIP3-H1-HT SOLV-1193-TIP3-OH2-OT SOLV-1193-TIP3-H2-HT - 1986 142 4012 4011 4013 # SOLV-1194-TIP3-H1-HT SOLV-1194-TIP3-OH2-OT SOLV-1194-TIP3-H2-HT - 1987 142 4015 4014 4016 # SOLV-1195-TIP3-H1-HT SOLV-1195-TIP3-OH2-OT SOLV-1195-TIP3-H2-HT - 1988 142 4018 4017 4019 # SOLV-1196-TIP3-H1-HT SOLV-1196-TIP3-OH2-OT SOLV-1196-TIP3-H2-HT - 1989 142 4021 4020 4022 # SOLV-1197-TIP3-H1-HT SOLV-1197-TIP3-OH2-OT SOLV-1197-TIP3-H2-HT - 1990 142 4024 4023 4025 # SOLV-1198-TIP3-H1-HT SOLV-1198-TIP3-OH2-OT SOLV-1198-TIP3-H2-HT - 1991 142 4027 4026 4028 # SOLV-1199-TIP3-H1-HT SOLV-1199-TIP3-OH2-OT SOLV-1199-TIP3-H2-HT - 1992 142 4030 4029 4031 # SOLV-1200-TIP3-H1-HT SOLV-1200-TIP3-OH2-OT SOLV-1200-TIP3-H2-HT - 1993 142 4033 4032 4034 # SOLV-1201-TIP3-H1-HT SOLV-1201-TIP3-OH2-OT SOLV-1201-TIP3-H2-HT - 1994 142 4036 4035 4037 # SOLV-1202-TIP3-H1-HT SOLV-1202-TIP3-OH2-OT SOLV-1202-TIP3-H2-HT - 1995 142 4039 4038 4040 # SOLV-1203-TIP3-H1-HT SOLV-1203-TIP3-OH2-OT SOLV-1203-TIP3-H2-HT - 1996 142 4042 4041 4043 # SOLV-1204-TIP3-H1-HT SOLV-1204-TIP3-OH2-OT SOLV-1204-TIP3-H2-HT - 1997 142 4045 4044 4046 # SOLV-1205-TIP3-H1-HT SOLV-1205-TIP3-OH2-OT SOLV-1205-TIP3-H2-HT - 1998 142 4048 4047 4049 # SOLV-1206-TIP3-H1-HT SOLV-1206-TIP3-OH2-OT SOLV-1206-TIP3-H2-HT - 1999 142 4051 4050 4052 # SOLV-1207-TIP3-H1-HT SOLV-1207-TIP3-OH2-OT SOLV-1207-TIP3-H2-HT - 2000 142 4054 4053 4055 # SOLV-1208-TIP3-H1-HT SOLV-1208-TIP3-OH2-OT SOLV-1208-TIP3-H2-HT - 2001 142 4057 4056 4058 # SOLV-1209-TIP3-H1-HT SOLV-1209-TIP3-OH2-OT SOLV-1209-TIP3-H2-HT - 2002 142 4060 4059 4061 # SOLV-1210-TIP3-H1-HT SOLV-1210-TIP3-OH2-OT SOLV-1210-TIP3-H2-HT - 2003 142 4063 4062 4064 # SOLV-1211-TIP3-H1-HT SOLV-1211-TIP3-OH2-OT SOLV-1211-TIP3-H2-HT - 2004 142 4066 4065 4067 # SOLV-1212-TIP3-H1-HT SOLV-1212-TIP3-OH2-OT SOLV-1212-TIP3-H2-HT - 2005 142 4069 4068 4070 # SOLV-1213-TIP3-H1-HT SOLV-1213-TIP3-OH2-OT SOLV-1213-TIP3-H2-HT - 2006 142 4072 4071 4073 # SOLV-1214-TIP3-H1-HT SOLV-1214-TIP3-OH2-OT SOLV-1214-TIP3-H2-HT - 2007 142 4075 4074 4076 # SOLV-1215-TIP3-H1-HT SOLV-1215-TIP3-OH2-OT SOLV-1215-TIP3-H2-HT - 2008 142 4078 4077 4079 # SOLV-1216-TIP3-H1-HT SOLV-1216-TIP3-OH2-OT SOLV-1216-TIP3-H2-HT - 2009 142 4081 4080 4082 # SOLV-1217-TIP3-H1-HT SOLV-1217-TIP3-OH2-OT SOLV-1217-TIP3-H2-HT - 2010 142 4084 4083 4085 # SOLV-1218-TIP3-H1-HT SOLV-1218-TIP3-OH2-OT SOLV-1218-TIP3-H2-HT - 2011 142 4087 4086 4088 # SOLV-1219-TIP3-H1-HT SOLV-1219-TIP3-OH2-OT SOLV-1219-TIP3-H2-HT - 2012 142 4090 4089 4091 # SOLV-1220-TIP3-H1-HT SOLV-1220-TIP3-OH2-OT SOLV-1220-TIP3-H2-HT - 2013 142 4093 4092 4094 # SOLV-1221-TIP3-H1-HT SOLV-1221-TIP3-OH2-OT SOLV-1221-TIP3-H2-HT - 2014 142 4096 4095 4097 # SOLV-1222-TIP3-H1-HT SOLV-1222-TIP3-OH2-OT SOLV-1222-TIP3-H2-HT - 2015 142 4099 4098 4100 # SOLV-1223-TIP3-H1-HT SOLV-1223-TIP3-OH2-OT SOLV-1223-TIP3-H2-HT - 2016 142 4102 4101 4103 # SOLV-1224-TIP3-H1-HT SOLV-1224-TIP3-OH2-OT SOLV-1224-TIP3-H2-HT - 2017 142 4105 4104 4106 # SOLV-1225-TIP3-H1-HT SOLV-1225-TIP3-OH2-OT SOLV-1225-TIP3-H2-HT - 2018 142 4108 4107 4109 # SOLV-1226-TIP3-H1-HT SOLV-1226-TIP3-OH2-OT SOLV-1226-TIP3-H2-HT - 2019 142 4111 4110 4112 # SOLV-1227-TIP3-H1-HT SOLV-1227-TIP3-OH2-OT SOLV-1227-TIP3-H2-HT - 2020 142 4114 4113 4115 # SOLV-1228-TIP3-H1-HT SOLV-1228-TIP3-OH2-OT SOLV-1228-TIP3-H2-HT - 2021 142 4117 4116 4118 # SOLV-1229-TIP3-H1-HT SOLV-1229-TIP3-OH2-OT SOLV-1229-TIP3-H2-HT - 2022 142 4120 4119 4121 # SOLV-1230-TIP3-H1-HT SOLV-1230-TIP3-OH2-OT SOLV-1230-TIP3-H2-HT - 2023 142 4123 4122 4124 # SOLV-1231-TIP3-H1-HT SOLV-1231-TIP3-OH2-OT SOLV-1231-TIP3-H2-HT - 2024 142 4126 4125 4127 # SOLV-1232-TIP3-H1-HT SOLV-1232-TIP3-OH2-OT SOLV-1232-TIP3-H2-HT - 2025 142 4129 4128 4130 # SOLV-1233-TIP3-H1-HT SOLV-1233-TIP3-OH2-OT SOLV-1233-TIP3-H2-HT - 2026 142 4132 4131 4133 # SOLV-1234-TIP3-H1-HT SOLV-1234-TIP3-OH2-OT SOLV-1234-TIP3-H2-HT - 2027 142 4135 4134 4136 # SOLV-1235-TIP3-H1-HT SOLV-1235-TIP3-OH2-OT SOLV-1235-TIP3-H2-HT - 2028 142 4138 4137 4139 # SOLV-1236-TIP3-H1-HT SOLV-1236-TIP3-OH2-OT SOLV-1236-TIP3-H2-HT - 2029 142 4141 4140 4142 # SOLV-1237-TIP3-H1-HT SOLV-1237-TIP3-OH2-OT SOLV-1237-TIP3-H2-HT - 2030 142 4144 4143 4145 # SOLV-1238-TIP3-H1-HT SOLV-1238-TIP3-OH2-OT SOLV-1238-TIP3-H2-HT - 2031 142 4147 4146 4148 # SOLV-1239-TIP3-H1-HT SOLV-1239-TIP3-OH2-OT SOLV-1239-TIP3-H2-HT - 2032 142 4150 4149 4151 # SOLV-1240-TIP3-H1-HT SOLV-1240-TIP3-OH2-OT SOLV-1240-TIP3-H2-HT - 2033 142 4153 4152 4154 # SOLV-1241-TIP3-H1-HT SOLV-1241-TIP3-OH2-OT SOLV-1241-TIP3-H2-HT - 2034 142 4156 4155 4157 # SOLV-1242-TIP3-H1-HT SOLV-1242-TIP3-OH2-OT SOLV-1242-TIP3-H2-HT - 2035 142 4159 4158 4160 # SOLV-1243-TIP3-H1-HT SOLV-1243-TIP3-OH2-OT SOLV-1243-TIP3-H2-HT - 2036 142 4162 4161 4163 # SOLV-1244-TIP3-H1-HT SOLV-1244-TIP3-OH2-OT SOLV-1244-TIP3-H2-HT - 2037 142 4165 4164 4166 # SOLV-1245-TIP3-H1-HT SOLV-1245-TIP3-OH2-OT SOLV-1245-TIP3-H2-HT - 2038 142 4168 4167 4169 # SOLV-1246-TIP3-H1-HT SOLV-1246-TIP3-OH2-OT SOLV-1246-TIP3-H2-HT - 2039 142 4171 4170 4172 # SOLV-1247-TIP3-H1-HT SOLV-1247-TIP3-OH2-OT SOLV-1247-TIP3-H2-HT - 2040 142 4174 4173 4175 # SOLV-1248-TIP3-H1-HT SOLV-1248-TIP3-OH2-OT SOLV-1248-TIP3-H2-HT - 2041 142 4177 4176 4178 # SOLV-1249-TIP3-H1-HT SOLV-1249-TIP3-OH2-OT SOLV-1249-TIP3-H2-HT - 2042 142 4180 4179 4181 # SOLV-1250-TIP3-H1-HT SOLV-1250-TIP3-OH2-OT SOLV-1250-TIP3-H2-HT - 2043 142 4183 4182 4184 # SOLV-1251-TIP3-H1-HT SOLV-1251-TIP3-OH2-OT SOLV-1251-TIP3-H2-HT - 2044 142 4186 4185 4187 # SOLV-1252-TIP3-H1-HT SOLV-1252-TIP3-OH2-OT SOLV-1252-TIP3-H2-HT - 2045 142 4189 4188 4190 # SOLV-1253-TIP3-H1-HT SOLV-1253-TIP3-OH2-OT SOLV-1253-TIP3-H2-HT - 2046 142 4192 4191 4193 # SOLV-1254-TIP3-H1-HT SOLV-1254-TIP3-OH2-OT SOLV-1254-TIP3-H2-HT - 2047 142 4195 4194 4196 # SOLV-1255-TIP3-H1-HT SOLV-1255-TIP3-OH2-OT SOLV-1255-TIP3-H2-HT - 2048 142 4198 4197 4199 # SOLV-1256-TIP3-H1-HT SOLV-1256-TIP3-OH2-OT SOLV-1256-TIP3-H2-HT - 2049 142 4201 4200 4202 # SOLV-1257-TIP3-H1-HT SOLV-1257-TIP3-OH2-OT SOLV-1257-TIP3-H2-HT - 2050 142 4204 4203 4205 # SOLV-1258-TIP3-H1-HT SOLV-1258-TIP3-OH2-OT SOLV-1258-TIP3-H2-HT - 2051 142 4207 4206 4208 # SOLV-1259-TIP3-H1-HT SOLV-1259-TIP3-OH2-OT SOLV-1259-TIP3-H2-HT - 2052 142 4210 4209 4211 # SOLV-1260-TIP3-H1-HT SOLV-1260-TIP3-OH2-OT SOLV-1260-TIP3-H2-HT - 2053 142 4213 4212 4214 # SOLV-1261-TIP3-H1-HT SOLV-1261-TIP3-OH2-OT SOLV-1261-TIP3-H2-HT - 2054 142 4216 4215 4217 # SOLV-1262-TIP3-H1-HT SOLV-1262-TIP3-OH2-OT SOLV-1262-TIP3-H2-HT - 2055 142 4219 4218 4220 # SOLV-1263-TIP3-H1-HT SOLV-1263-TIP3-OH2-OT SOLV-1263-TIP3-H2-HT - 2056 142 4222 4221 4223 # SOLV-1264-TIP3-H1-HT SOLV-1264-TIP3-OH2-OT SOLV-1264-TIP3-H2-HT - 2057 142 4225 4224 4226 # SOLV-1265-TIP3-H1-HT SOLV-1265-TIP3-OH2-OT SOLV-1265-TIP3-H2-HT - 2058 142 4228 4227 4229 # SOLV-1266-TIP3-H1-HT SOLV-1266-TIP3-OH2-OT SOLV-1266-TIP3-H2-HT - 2059 142 4231 4230 4232 # SOLV-1267-TIP3-H1-HT SOLV-1267-TIP3-OH2-OT SOLV-1267-TIP3-H2-HT - 2060 142 4234 4233 4235 # SOLV-1268-TIP3-H1-HT SOLV-1268-TIP3-OH2-OT SOLV-1268-TIP3-H2-HT - 2061 142 4237 4236 4238 # SOLV-1269-TIP3-H1-HT SOLV-1269-TIP3-OH2-OT SOLV-1269-TIP3-H2-HT - 2062 142 4240 4239 4241 # SOLV-1270-TIP3-H1-HT SOLV-1270-TIP3-OH2-OT SOLV-1270-TIP3-H2-HT - 2063 142 4243 4242 4244 # SOLV-1271-TIP3-H1-HT SOLV-1271-TIP3-OH2-OT SOLV-1271-TIP3-H2-HT - 2064 142 4246 4245 4247 # SOLV-1272-TIP3-H1-HT SOLV-1272-TIP3-OH2-OT SOLV-1272-TIP3-H2-HT - 2065 142 4249 4248 4250 # SOLV-1273-TIP3-H1-HT SOLV-1273-TIP3-OH2-OT SOLV-1273-TIP3-H2-HT - 2066 142 4252 4251 4253 # SOLV-1274-TIP3-H1-HT SOLV-1274-TIP3-OH2-OT SOLV-1274-TIP3-H2-HT - 2067 142 4255 4254 4256 # SOLV-1275-TIP3-H1-HT SOLV-1275-TIP3-OH2-OT SOLV-1275-TIP3-H2-HT - 2068 142 4258 4257 4259 # SOLV-1276-TIP3-H1-HT SOLV-1276-TIP3-OH2-OT SOLV-1276-TIP3-H2-HT - 2069 142 4261 4260 4262 # SOLV-1277-TIP3-H1-HT SOLV-1277-TIP3-OH2-OT SOLV-1277-TIP3-H2-HT - 2070 142 4264 4263 4265 # SOLV-1278-TIP3-H1-HT SOLV-1278-TIP3-OH2-OT SOLV-1278-TIP3-H2-HT - 2071 142 4267 4266 4268 # SOLV-1279-TIP3-H1-HT SOLV-1279-TIP3-OH2-OT SOLV-1279-TIP3-H2-HT - 2072 142 4270 4269 4271 # SOLV-1280-TIP3-H1-HT SOLV-1280-TIP3-OH2-OT SOLV-1280-TIP3-H2-HT - 2073 142 4273 4272 4274 # SOLV-1281-TIP3-H1-HT SOLV-1281-TIP3-OH2-OT SOLV-1281-TIP3-H2-HT - 2074 142 4276 4275 4277 # SOLV-1282-TIP3-H1-HT SOLV-1282-TIP3-OH2-OT SOLV-1282-TIP3-H2-HT - 2075 142 4279 4278 4280 # SOLV-1283-TIP3-H1-HT SOLV-1283-TIP3-OH2-OT SOLV-1283-TIP3-H2-HT - 2076 142 4282 4281 4283 # SOLV-1284-TIP3-H1-HT SOLV-1284-TIP3-OH2-OT SOLV-1284-TIP3-H2-HT - 2077 142 4285 4284 4286 # SOLV-1285-TIP3-H1-HT SOLV-1285-TIP3-OH2-OT SOLV-1285-TIP3-H2-HT - 2078 142 4288 4287 4289 # SOLV-1286-TIP3-H1-HT SOLV-1286-TIP3-OH2-OT SOLV-1286-TIP3-H2-HT - 2079 142 4291 4290 4292 # SOLV-1287-TIP3-H1-HT SOLV-1287-TIP3-OH2-OT SOLV-1287-TIP3-H2-HT - 2080 142 4294 4293 4295 # SOLV-1288-TIP3-H1-HT SOLV-1288-TIP3-OH2-OT SOLV-1288-TIP3-H2-HT - 2081 142 4297 4296 4298 # SOLV-1289-TIP3-H1-HT SOLV-1289-TIP3-OH2-OT SOLV-1289-TIP3-H2-HT - 2082 142 4300 4299 4301 # SOLV-1290-TIP3-H1-HT SOLV-1290-TIP3-OH2-OT SOLV-1290-TIP3-H2-HT - 2083 142 4303 4302 4304 # SOLV-1291-TIP3-H1-HT SOLV-1291-TIP3-OH2-OT SOLV-1291-TIP3-H2-HT - 2084 142 4306 4305 4307 # SOLV-1292-TIP3-H1-HT SOLV-1292-TIP3-OH2-OT SOLV-1292-TIP3-H2-HT - 2085 142 4309 4308 4310 # SOLV-1293-TIP3-H1-HT SOLV-1293-TIP3-OH2-OT SOLV-1293-TIP3-H2-HT - 2086 142 4312 4311 4313 # SOLV-1294-TIP3-H1-HT SOLV-1294-TIP3-OH2-OT SOLV-1294-TIP3-H2-HT - 2087 142 4315 4314 4316 # SOLV-1295-TIP3-H1-HT SOLV-1295-TIP3-OH2-OT SOLV-1295-TIP3-H2-HT - 2088 142 4318 4317 4319 # SOLV-1296-TIP3-H1-HT SOLV-1296-TIP3-OH2-OT SOLV-1296-TIP3-H2-HT - 2089 142 4321 4320 4322 # SOLV-1297-TIP3-H1-HT SOLV-1297-TIP3-OH2-OT SOLV-1297-TIP3-H2-HT - 2090 142 4324 4323 4325 # SOLV-1298-TIP3-H1-HT SOLV-1298-TIP3-OH2-OT SOLV-1298-TIP3-H2-HT - 2091 142 4327 4326 4328 # SOLV-1299-TIP3-H1-HT SOLV-1299-TIP3-OH2-OT SOLV-1299-TIP3-H2-HT - 2092 142 4330 4329 4331 # SOLV-1300-TIP3-H1-HT SOLV-1300-TIP3-OH2-OT SOLV-1300-TIP3-H2-HT - 2093 142 4333 4332 4334 # SOLV-1301-TIP3-H1-HT SOLV-1301-TIP3-OH2-OT SOLV-1301-TIP3-H2-HT - 2094 142 4336 4335 4337 # SOLV-1302-TIP3-H1-HT SOLV-1302-TIP3-OH2-OT SOLV-1302-TIP3-H2-HT - 2095 142 4339 4338 4340 # SOLV-1303-TIP3-H1-HT SOLV-1303-TIP3-OH2-OT SOLV-1303-TIP3-H2-HT - 2096 142 4342 4341 4343 # SOLV-1304-TIP3-H1-HT SOLV-1304-TIP3-OH2-OT SOLV-1304-TIP3-H2-HT - 2097 142 4345 4344 4346 # SOLV-1305-TIP3-H1-HT SOLV-1305-TIP3-OH2-OT SOLV-1305-TIP3-H2-HT - 2098 142 4348 4347 4349 # SOLV-1306-TIP3-H1-HT SOLV-1306-TIP3-OH2-OT SOLV-1306-TIP3-H2-HT - 2099 142 4351 4350 4352 # SOLV-1307-TIP3-H1-HT SOLV-1307-TIP3-OH2-OT SOLV-1307-TIP3-H2-HT - 2100 142 4354 4353 4355 # SOLV-1308-TIP3-H1-HT SOLV-1308-TIP3-OH2-OT SOLV-1308-TIP3-H2-HT - 2101 142 4357 4356 4358 # SOLV-1309-TIP3-H1-HT SOLV-1309-TIP3-OH2-OT SOLV-1309-TIP3-H2-HT - 2102 142 4360 4359 4361 # SOLV-1310-TIP3-H1-HT SOLV-1310-TIP3-OH2-OT SOLV-1310-TIP3-H2-HT - 2103 142 4363 4362 4364 # SOLV-1311-TIP3-H1-HT SOLV-1311-TIP3-OH2-OT SOLV-1311-TIP3-H2-HT - 2104 142 4366 4365 4367 # SOLV-1312-TIP3-H1-HT SOLV-1312-TIP3-OH2-OT SOLV-1312-TIP3-H2-HT - 2105 142 4369 4368 4370 # SOLV-1313-TIP3-H1-HT SOLV-1313-TIP3-OH2-OT SOLV-1313-TIP3-H2-HT - 2106 142 4372 4371 4373 # SOLV-1314-TIP3-H1-HT SOLV-1314-TIP3-OH2-OT SOLV-1314-TIP3-H2-HT - 2107 142 4375 4374 4376 # SOLV-1315-TIP3-H1-HT SOLV-1315-TIP3-OH2-OT SOLV-1315-TIP3-H2-HT - 2108 142 4378 4377 4379 # SOLV-1316-TIP3-H1-HT SOLV-1316-TIP3-OH2-OT SOLV-1316-TIP3-H2-HT - 2109 142 4381 4380 4382 # SOLV-1317-TIP3-H1-HT SOLV-1317-TIP3-OH2-OT SOLV-1317-TIP3-H2-HT - 2110 142 4384 4383 4385 # SOLV-1318-TIP3-H1-HT SOLV-1318-TIP3-OH2-OT SOLV-1318-TIP3-H2-HT - 2111 142 4387 4386 4388 # SOLV-1319-TIP3-H1-HT SOLV-1319-TIP3-OH2-OT SOLV-1319-TIP3-H2-HT - 2112 142 4390 4389 4391 # SOLV-1320-TIP3-H1-HT SOLV-1320-TIP3-OH2-OT SOLV-1320-TIP3-H2-HT - 2113 142 4393 4392 4394 # SOLV-1321-TIP3-H1-HT SOLV-1321-TIP3-OH2-OT SOLV-1321-TIP3-H2-HT - 2114 142 4396 4395 4397 # SOLV-1322-TIP3-H1-HT SOLV-1322-TIP3-OH2-OT SOLV-1322-TIP3-H2-HT - 2115 142 4399 4398 4400 # SOLV-1323-TIP3-H1-HT SOLV-1323-TIP3-OH2-OT SOLV-1323-TIP3-H2-HT - 2116 142 4402 4401 4403 # SOLV-1324-TIP3-H1-HT SOLV-1324-TIP3-OH2-OT SOLV-1324-TIP3-H2-HT - 2117 142 4405 4404 4406 # SOLV-1325-TIP3-H1-HT SOLV-1325-TIP3-OH2-OT SOLV-1325-TIP3-H2-HT - 2118 142 4408 4407 4409 # SOLV-1326-TIP3-H1-HT SOLV-1326-TIP3-OH2-OT SOLV-1326-TIP3-H2-HT - 2119 142 4411 4410 4412 # SOLV-1327-TIP3-H1-HT SOLV-1327-TIP3-OH2-OT SOLV-1327-TIP3-H2-HT - 2120 142 4414 4413 4415 # SOLV-1328-TIP3-H1-HT SOLV-1328-TIP3-OH2-OT SOLV-1328-TIP3-H2-HT - 2121 142 4417 4416 4418 # SOLV-1329-TIP3-H1-HT SOLV-1329-TIP3-OH2-OT SOLV-1329-TIP3-H2-HT - 2122 142 4420 4419 4421 # SOLV-1330-TIP3-H1-HT SOLV-1330-TIP3-OH2-OT SOLV-1330-TIP3-H2-HT - 2123 142 4423 4422 4424 # SOLV-1331-TIP3-H1-HT SOLV-1331-TIP3-OH2-OT SOLV-1331-TIP3-H2-HT - 2124 142 4426 4425 4427 # SOLV-1332-TIP3-H1-HT SOLV-1332-TIP3-OH2-OT SOLV-1332-TIP3-H2-HT - 2125 142 4429 4428 4430 # SOLV-1333-TIP3-H1-HT SOLV-1333-TIP3-OH2-OT SOLV-1333-TIP3-H2-HT - 2126 142 4432 4431 4433 # SOLV-1334-TIP3-H1-HT SOLV-1334-TIP3-OH2-OT SOLV-1334-TIP3-H2-HT - 2127 142 4435 4434 4436 # SOLV-1335-TIP3-H1-HT SOLV-1335-TIP3-OH2-OT SOLV-1335-TIP3-H2-HT - 2128 142 4438 4437 4439 # SOLV-1336-TIP3-H1-HT SOLV-1336-TIP3-OH2-OT SOLV-1336-TIP3-H2-HT - 2129 142 4441 4440 4442 # SOLV-1337-TIP3-H1-HT SOLV-1337-TIP3-OH2-OT SOLV-1337-TIP3-H2-HT - 2130 142 4444 4443 4445 # SOLV-1338-TIP3-H1-HT SOLV-1338-TIP3-OH2-OT SOLV-1338-TIP3-H2-HT - 2131 142 4447 4446 4448 # SOLV-1339-TIP3-H1-HT SOLV-1339-TIP3-OH2-OT SOLV-1339-TIP3-H2-HT - 2132 142 4450 4449 4451 # SOLV-1340-TIP3-H1-HT SOLV-1340-TIP3-OH2-OT SOLV-1340-TIP3-H2-HT - 2133 142 4453 4452 4454 # SOLV-1341-TIP3-H1-HT SOLV-1341-TIP3-OH2-OT SOLV-1341-TIP3-H2-HT - 2134 142 4456 4455 4457 # SOLV-1342-TIP3-H1-HT SOLV-1342-TIP3-OH2-OT SOLV-1342-TIP3-H2-HT - 2135 142 4459 4458 4460 # SOLV-1343-TIP3-H1-HT SOLV-1343-TIP3-OH2-OT SOLV-1343-TIP3-H2-HT - 2136 142 4462 4461 4463 # SOLV-1344-TIP3-H1-HT SOLV-1344-TIP3-OH2-OT SOLV-1344-TIP3-H2-HT - 2137 142 4465 4464 4466 # SOLV-1345-TIP3-H1-HT SOLV-1345-TIP3-OH2-OT SOLV-1345-TIP3-H2-HT - 2138 142 4468 4467 4469 # SOLV-1346-TIP3-H1-HT SOLV-1346-TIP3-OH2-OT SOLV-1346-TIP3-H2-HT - 2139 142 4471 4470 4472 # SOLV-1347-TIP3-H1-HT SOLV-1347-TIP3-OH2-OT SOLV-1347-TIP3-H2-HT - 2140 142 4474 4473 4475 # SOLV-1348-TIP3-H1-HT SOLV-1348-TIP3-OH2-OT SOLV-1348-TIP3-H2-HT - 2141 142 4477 4476 4478 # SOLV-1349-TIP3-H1-HT SOLV-1349-TIP3-OH2-OT SOLV-1349-TIP3-H2-HT - 2142 142 4480 4479 4481 # SOLV-1350-TIP3-H1-HT SOLV-1350-TIP3-OH2-OT SOLV-1350-TIP3-H2-HT - 2143 142 4483 4482 4484 # SOLV-1351-TIP3-H1-HT SOLV-1351-TIP3-OH2-OT SOLV-1351-TIP3-H2-HT - 2144 142 4486 4485 4487 # SOLV-1352-TIP3-H1-HT SOLV-1352-TIP3-OH2-OT SOLV-1352-TIP3-H2-HT - 2145 142 4489 4488 4490 # SOLV-1353-TIP3-H1-HT SOLV-1353-TIP3-OH2-OT SOLV-1353-TIP3-H2-HT - 2146 142 4492 4491 4493 # SOLV-1354-TIP3-H1-HT SOLV-1354-TIP3-OH2-OT SOLV-1354-TIP3-H2-HT - 2147 142 4495 4494 4496 # SOLV-1355-TIP3-H1-HT SOLV-1355-TIP3-OH2-OT SOLV-1355-TIP3-H2-HT - 2148 142 4498 4497 4499 # SOLV-1356-TIP3-H1-HT SOLV-1356-TIP3-OH2-OT SOLV-1356-TIP3-H2-HT - 2149 142 4501 4500 4502 # SOLV-1357-TIP3-H1-HT SOLV-1357-TIP3-OH2-OT SOLV-1357-TIP3-H2-HT - 2150 142 4504 4503 4505 # SOLV-1358-TIP3-H1-HT SOLV-1358-TIP3-OH2-OT SOLV-1358-TIP3-H2-HT - 2151 142 4507 4506 4508 # SOLV-1359-TIP3-H1-HT SOLV-1359-TIP3-OH2-OT SOLV-1359-TIP3-H2-HT - 2152 142 4510 4509 4511 # SOLV-1360-TIP3-H1-HT SOLV-1360-TIP3-OH2-OT SOLV-1360-TIP3-H2-HT - 2153 142 4513 4512 4514 # SOLV-1361-TIP3-H1-HT SOLV-1361-TIP3-OH2-OT SOLV-1361-TIP3-H2-HT - 2154 142 4516 4515 4517 # SOLV-1362-TIP3-H1-HT SOLV-1362-TIP3-OH2-OT SOLV-1362-TIP3-H2-HT - 2155 142 4519 4518 4520 # SOLV-1363-TIP3-H1-HT SOLV-1363-TIP3-OH2-OT SOLV-1363-TIP3-H2-HT - 2156 142 4522 4521 4523 # SOLV-1364-TIP3-H1-HT SOLV-1364-TIP3-OH2-OT SOLV-1364-TIP3-H2-HT - 2157 142 4525 4524 4526 # SOLV-1365-TIP3-H1-HT SOLV-1365-TIP3-OH2-OT SOLV-1365-TIP3-H2-HT - 2158 142 4528 4527 4529 # SOLV-1366-TIP3-H1-HT SOLV-1366-TIP3-OH2-OT SOLV-1366-TIP3-H2-HT - 2159 142 4531 4530 4532 # SOLV-1367-TIP3-H1-HT SOLV-1367-TIP3-OH2-OT SOLV-1367-TIP3-H2-HT - 2160 142 4534 4533 4535 # SOLV-1368-TIP3-H1-HT SOLV-1368-TIP3-OH2-OT SOLV-1368-TIP3-H2-HT - 2161 142 4537 4536 4538 # SOLV-1369-TIP3-H1-HT SOLV-1369-TIP3-OH2-OT SOLV-1369-TIP3-H2-HT - 2162 142 4540 4539 4541 # SOLV-1370-TIP3-H1-HT SOLV-1370-TIP3-OH2-OT SOLV-1370-TIP3-H2-HT - 2163 142 4543 4542 4544 # SOLV-1371-TIP3-H1-HT SOLV-1371-TIP3-OH2-OT SOLV-1371-TIP3-H2-HT - 2164 142 4546 4545 4547 # SOLV-1372-TIP3-H1-HT SOLV-1372-TIP3-OH2-OT SOLV-1372-TIP3-H2-HT - 2165 142 4549 4548 4550 # SOLV-1373-TIP3-H1-HT SOLV-1373-TIP3-OH2-OT SOLV-1373-TIP3-H2-HT - 2166 142 4552 4551 4553 # SOLV-1374-TIP3-H1-HT SOLV-1374-TIP3-OH2-OT SOLV-1374-TIP3-H2-HT - 2167 142 4555 4554 4556 # SOLV-1375-TIP3-H1-HT SOLV-1375-TIP3-OH2-OT SOLV-1375-TIP3-H2-HT - 2168 142 4558 4557 4559 # SOLV-1376-TIP3-H1-HT SOLV-1376-TIP3-OH2-OT SOLV-1376-TIP3-H2-HT - 2169 142 4561 4560 4562 # SOLV-1377-TIP3-H1-HT SOLV-1377-TIP3-OH2-OT SOLV-1377-TIP3-H2-HT - 2170 142 4564 4563 4565 # SOLV-1378-TIP3-H1-HT SOLV-1378-TIP3-OH2-OT SOLV-1378-TIP3-H2-HT - 2171 142 4567 4566 4568 # SOLV-1379-TIP3-H1-HT SOLV-1379-TIP3-OH2-OT SOLV-1379-TIP3-H2-HT - 2172 142 4570 4569 4571 # SOLV-1380-TIP3-H1-HT SOLV-1380-TIP3-OH2-OT SOLV-1380-TIP3-H2-HT - 2173 142 4573 4572 4574 # SOLV-1381-TIP3-H1-HT SOLV-1381-TIP3-OH2-OT SOLV-1381-TIP3-H2-HT - 2174 142 4576 4575 4577 # SOLV-1382-TIP3-H1-HT SOLV-1382-TIP3-OH2-OT SOLV-1382-TIP3-H2-HT - 2175 142 4579 4578 4580 # SOLV-1383-TIP3-H1-HT SOLV-1383-TIP3-OH2-OT SOLV-1383-TIP3-H2-HT - 2176 142 4582 4581 4583 # SOLV-1384-TIP3-H1-HT SOLV-1384-TIP3-OH2-OT SOLV-1384-TIP3-H2-HT - 2177 142 4585 4584 4586 # SOLV-1385-TIP3-H1-HT SOLV-1385-TIP3-OH2-OT SOLV-1385-TIP3-H2-HT - 2178 142 4588 4587 4589 # SOLV-1386-TIP3-H1-HT SOLV-1386-TIP3-OH2-OT SOLV-1386-TIP3-H2-HT - 2179 142 4591 4590 4592 # SOLV-1387-TIP3-H1-HT SOLV-1387-TIP3-OH2-OT SOLV-1387-TIP3-H2-HT - 2180 142 4594 4593 4595 # SOLV-1388-TIP3-H1-HT SOLV-1388-TIP3-OH2-OT SOLV-1388-TIP3-H2-HT - 2181 142 4597 4596 4598 # SOLV-1389-TIP3-H1-HT SOLV-1389-TIP3-OH2-OT SOLV-1389-TIP3-H2-HT - 2182 142 4600 4599 4601 # SOLV-1390-TIP3-H1-HT SOLV-1390-TIP3-OH2-OT SOLV-1390-TIP3-H2-HT - 2183 142 4603 4602 4604 # SOLV-1391-TIP3-H1-HT SOLV-1391-TIP3-OH2-OT SOLV-1391-TIP3-H2-HT - 2184 142 4606 4605 4607 # SOLV-1392-TIP3-H1-HT SOLV-1392-TIP3-OH2-OT SOLV-1392-TIP3-H2-HT - 2185 142 4609 4608 4610 # SOLV-1393-TIP3-H1-HT SOLV-1393-TIP3-OH2-OT SOLV-1393-TIP3-H2-HT - 2186 142 4612 4611 4613 # SOLV-1394-TIP3-H1-HT SOLV-1394-TIP3-OH2-OT SOLV-1394-TIP3-H2-HT - 2187 142 4615 4614 4616 # SOLV-1395-TIP3-H1-HT SOLV-1395-TIP3-OH2-OT SOLV-1395-TIP3-H2-HT - 2188 142 4618 4617 4619 # SOLV-1396-TIP3-H1-HT SOLV-1396-TIP3-OH2-OT SOLV-1396-TIP3-H2-HT - 2189 142 4621 4620 4622 # SOLV-1397-TIP3-H1-HT SOLV-1397-TIP3-OH2-OT SOLV-1397-TIP3-H2-HT - 2190 142 4624 4623 4625 # SOLV-1398-TIP3-H1-HT SOLV-1398-TIP3-OH2-OT SOLV-1398-TIP3-H2-HT - 2191 142 4627 4626 4628 # SOLV-1399-TIP3-H1-HT SOLV-1399-TIP3-OH2-OT SOLV-1399-TIP3-H2-HT - 2192 142 4630 4629 4631 # SOLV-1400-TIP3-H1-HT SOLV-1400-TIP3-OH2-OT SOLV-1400-TIP3-H2-HT - 2193 142 4633 4632 4634 # SOLV-1401-TIP3-H1-HT SOLV-1401-TIP3-OH2-OT SOLV-1401-TIP3-H2-HT - 2194 142 4636 4635 4637 # SOLV-1402-TIP3-H1-HT SOLV-1402-TIP3-OH2-OT SOLV-1402-TIP3-H2-HT - 2195 142 4639 4638 4640 # SOLV-1403-TIP3-H1-HT SOLV-1403-TIP3-OH2-OT SOLV-1403-TIP3-H2-HT - 2196 142 4642 4641 4643 # SOLV-1404-TIP3-H1-HT SOLV-1404-TIP3-OH2-OT SOLV-1404-TIP3-H2-HT - 2197 142 4645 4644 4646 # SOLV-1405-TIP3-H1-HT SOLV-1405-TIP3-OH2-OT SOLV-1405-TIP3-H2-HT - 2198 142 4648 4647 4649 # SOLV-1406-TIP3-H1-HT SOLV-1406-TIP3-OH2-OT SOLV-1406-TIP3-H2-HT - 2199 142 4651 4650 4652 # SOLV-1407-TIP3-H1-HT SOLV-1407-TIP3-OH2-OT SOLV-1407-TIP3-H2-HT - 2200 142 4654 4653 4655 # SOLV-1408-TIP3-H1-HT SOLV-1408-TIP3-OH2-OT SOLV-1408-TIP3-H2-HT - 2201 142 4657 4656 4658 # SOLV-1409-TIP3-H1-HT SOLV-1409-TIP3-OH2-OT SOLV-1409-TIP3-H2-HT - 2202 142 4660 4659 4661 # SOLV-1410-TIP3-H1-HT SOLV-1410-TIP3-OH2-OT SOLV-1410-TIP3-H2-HT - 2203 142 4663 4662 4664 # SOLV-1411-TIP3-H1-HT SOLV-1411-TIP3-OH2-OT SOLV-1411-TIP3-H2-HT - 2204 142 4666 4665 4667 # SOLV-1412-TIP3-H1-HT SOLV-1412-TIP3-OH2-OT SOLV-1412-TIP3-H2-HT - 2205 142 4669 4668 4670 # SOLV-1413-TIP3-H1-HT SOLV-1413-TIP3-OH2-OT SOLV-1413-TIP3-H2-HT - 2206 142 4672 4671 4673 # SOLV-1414-TIP3-H1-HT SOLV-1414-TIP3-OH2-OT SOLV-1414-TIP3-H2-HT - 2207 142 4675 4674 4676 # SOLV-1415-TIP3-H1-HT SOLV-1415-TIP3-OH2-OT SOLV-1415-TIP3-H2-HT - 2208 142 4678 4677 4679 # SOLV-1416-TIP3-H1-HT SOLV-1416-TIP3-OH2-OT SOLV-1416-TIP3-H2-HT - 2209 142 4681 4680 4682 # SOLV-1417-TIP3-H1-HT SOLV-1417-TIP3-OH2-OT SOLV-1417-TIP3-H2-HT - 2210 142 4684 4683 4685 # SOLV-1418-TIP3-H1-HT SOLV-1418-TIP3-OH2-OT SOLV-1418-TIP3-H2-HT - 2211 142 4687 4686 4688 # SOLV-1419-TIP3-H1-HT SOLV-1419-TIP3-OH2-OT SOLV-1419-TIP3-H2-HT - 2212 142 4690 4689 4691 # SOLV-1420-TIP3-H1-HT SOLV-1420-TIP3-OH2-OT SOLV-1420-TIP3-H2-HT - 2213 142 4693 4692 4694 # SOLV-1421-TIP3-H1-HT SOLV-1421-TIP3-OH2-OT SOLV-1421-TIP3-H2-HT - 2214 142 4696 4695 4697 # SOLV-1422-TIP3-H1-HT SOLV-1422-TIP3-OH2-OT SOLV-1422-TIP3-H2-HT - 2215 142 4699 4698 4700 # SOLV-1423-TIP3-H1-HT SOLV-1423-TIP3-OH2-OT SOLV-1423-TIP3-H2-HT - 2216 142 4702 4701 4703 # SOLV-1424-TIP3-H1-HT SOLV-1424-TIP3-OH2-OT SOLV-1424-TIP3-H2-HT - 2217 142 4705 4704 4706 # SOLV-1425-TIP3-H1-HT SOLV-1425-TIP3-OH2-OT SOLV-1425-TIP3-H2-HT - 2218 142 4708 4707 4709 # SOLV-1426-TIP3-H1-HT SOLV-1426-TIP3-OH2-OT SOLV-1426-TIP3-H2-HT - 2219 142 4711 4710 4712 # SOLV-1427-TIP3-H1-HT SOLV-1427-TIP3-OH2-OT SOLV-1427-TIP3-H2-HT - 2220 142 4714 4713 4715 # SOLV-1428-TIP3-H1-HT SOLV-1428-TIP3-OH2-OT SOLV-1428-TIP3-H2-HT - 2221 142 4717 4716 4718 # SOLV-1429-TIP3-H1-HT SOLV-1429-TIP3-OH2-OT SOLV-1429-TIP3-H2-HT - 2222 142 4720 4719 4721 # SOLV-1430-TIP3-H1-HT SOLV-1430-TIP3-OH2-OT SOLV-1430-TIP3-H2-HT - 2223 142 4723 4722 4724 # SOLV-1431-TIP3-H1-HT SOLV-1431-TIP3-OH2-OT SOLV-1431-TIP3-H2-HT - 2224 142 4726 4725 4727 # SOLV-1432-TIP3-H1-HT SOLV-1432-TIP3-OH2-OT SOLV-1432-TIP3-H2-HT - 2225 142 4729 4728 4730 # SOLV-1433-TIP3-H1-HT SOLV-1433-TIP3-OH2-OT SOLV-1433-TIP3-H2-HT - 2226 142 4732 4731 4733 # SOLV-1434-TIP3-H1-HT SOLV-1434-TIP3-OH2-OT SOLV-1434-TIP3-H2-HT - 2227 142 4735 4734 4736 # SOLV-1435-TIP3-H1-HT SOLV-1435-TIP3-OH2-OT SOLV-1435-TIP3-H2-HT - 2228 142 4738 4737 4739 # SOLV-1436-TIP3-H1-HT SOLV-1436-TIP3-OH2-OT SOLV-1436-TIP3-H2-HT - 2229 142 4741 4740 4742 # SOLV-1437-TIP3-H1-HT SOLV-1437-TIP3-OH2-OT SOLV-1437-TIP3-H2-HT - 2230 142 4744 4743 4745 # SOLV-1438-TIP3-H1-HT SOLV-1438-TIP3-OH2-OT SOLV-1438-TIP3-H2-HT - 2231 142 4747 4746 4748 # SOLV-1439-TIP3-H1-HT SOLV-1439-TIP3-OH2-OT SOLV-1439-TIP3-H2-HT - 2232 142 4750 4749 4751 # SOLV-1440-TIP3-H1-HT SOLV-1440-TIP3-OH2-OT SOLV-1440-TIP3-H2-HT - 2233 142 4753 4752 4754 # SOLV-1441-TIP3-H1-HT SOLV-1441-TIP3-OH2-OT SOLV-1441-TIP3-H2-HT - 2234 142 4756 4755 4757 # SOLV-1442-TIP3-H1-HT SOLV-1442-TIP3-OH2-OT SOLV-1442-TIP3-H2-HT - 2235 142 4759 4758 4760 # SOLV-1443-TIP3-H1-HT SOLV-1443-TIP3-OH2-OT SOLV-1443-TIP3-H2-HT - 2236 142 4762 4761 4763 # SOLV-1444-TIP3-H1-HT SOLV-1444-TIP3-OH2-OT SOLV-1444-TIP3-H2-HT - 2237 142 4765 4764 4766 # SOLV-1445-TIP3-H1-HT SOLV-1445-TIP3-OH2-OT SOLV-1445-TIP3-H2-HT - 2238 142 4768 4767 4769 # SOLV-1446-TIP3-H1-HT SOLV-1446-TIP3-OH2-OT SOLV-1446-TIP3-H2-HT - 2239 142 4771 4770 4772 # SOLV-1447-TIP3-H1-HT SOLV-1447-TIP3-OH2-OT SOLV-1447-TIP3-H2-HT - 2240 142 4774 4773 4775 # SOLV-1448-TIP3-H1-HT SOLV-1448-TIP3-OH2-OT SOLV-1448-TIP3-H2-HT - 2241 142 4777 4776 4778 # SOLV-1449-TIP3-H1-HT SOLV-1449-TIP3-OH2-OT SOLV-1449-TIP3-H2-HT - 2242 142 4780 4779 4781 # SOLV-1450-TIP3-H1-HT SOLV-1450-TIP3-OH2-OT SOLV-1450-TIP3-H2-HT - 2243 142 4783 4782 4784 # SOLV-1451-TIP3-H1-HT SOLV-1451-TIP3-OH2-OT SOLV-1451-TIP3-H2-HT - 2244 142 4786 4785 4787 # SOLV-1452-TIP3-H1-HT SOLV-1452-TIP3-OH2-OT SOLV-1452-TIP3-H2-HT - 2245 142 4789 4788 4790 # SOLV-1453-TIP3-H1-HT SOLV-1453-TIP3-OH2-OT SOLV-1453-TIP3-H2-HT - 2246 142 4792 4791 4793 # SOLV-1454-TIP3-H1-HT SOLV-1454-TIP3-OH2-OT SOLV-1454-TIP3-H2-HT - 2247 142 4795 4794 4796 # SOLV-1455-TIP3-H1-HT SOLV-1455-TIP3-OH2-OT SOLV-1455-TIP3-H2-HT - 2248 142 4798 4797 4799 # SOLV-1456-TIP3-H1-HT SOLV-1456-TIP3-OH2-OT SOLV-1456-TIP3-H2-HT - 2249 142 4801 4800 4802 # SOLV-1457-TIP3-H1-HT SOLV-1457-TIP3-OH2-OT SOLV-1457-TIP3-H2-HT - 2250 142 4804 4803 4805 # SOLV-1458-TIP3-H1-HT SOLV-1458-TIP3-OH2-OT SOLV-1458-TIP3-H2-HT - 2251 142 4807 4806 4808 # SOLV-1459-TIP3-H1-HT SOLV-1459-TIP3-OH2-OT SOLV-1459-TIP3-H2-HT - 2252 142 4810 4809 4811 # SOLV-1460-TIP3-H1-HT SOLV-1460-TIP3-OH2-OT SOLV-1460-TIP3-H2-HT - 2253 142 4813 4812 4814 # SOLV-1461-TIP3-H1-HT SOLV-1461-TIP3-OH2-OT SOLV-1461-TIP3-H2-HT - 2254 142 4816 4815 4817 # SOLV-1462-TIP3-H1-HT SOLV-1462-TIP3-OH2-OT SOLV-1462-TIP3-H2-HT - 2255 142 4819 4818 4820 # SOLV-1463-TIP3-H1-HT SOLV-1463-TIP3-OH2-OT SOLV-1463-TIP3-H2-HT - 2256 142 4822 4821 4823 # SOLV-1464-TIP3-H1-HT SOLV-1464-TIP3-OH2-OT SOLV-1464-TIP3-H2-HT - 2257 142 4825 4824 4826 # SOLV-1465-TIP3-H1-HT SOLV-1465-TIP3-OH2-OT SOLV-1465-TIP3-H2-HT - 2258 142 4828 4827 4829 # SOLV-1466-TIP3-H1-HT SOLV-1466-TIP3-OH2-OT SOLV-1466-TIP3-H2-HT - 2259 142 4831 4830 4832 # SOLV-1467-TIP3-H1-HT SOLV-1467-TIP3-OH2-OT SOLV-1467-TIP3-H2-HT - 2260 142 4834 4833 4835 # SOLV-1468-TIP3-H1-HT SOLV-1468-TIP3-OH2-OT SOLV-1468-TIP3-H2-HT - 2261 142 4837 4836 4838 # SOLV-1469-TIP3-H1-HT SOLV-1469-TIP3-OH2-OT SOLV-1469-TIP3-H2-HT - 2262 142 4840 4839 4841 # SOLV-1470-TIP3-H1-HT SOLV-1470-TIP3-OH2-OT SOLV-1470-TIP3-H2-HT - 2263 142 4843 4842 4844 # SOLV-1471-TIP3-H1-HT SOLV-1471-TIP3-OH2-OT SOLV-1471-TIP3-H2-HT - 2264 142 4846 4845 4847 # SOLV-1472-TIP3-H1-HT SOLV-1472-TIP3-OH2-OT SOLV-1472-TIP3-H2-HT - 2265 142 4849 4848 4850 # SOLV-1473-TIP3-H1-HT SOLV-1473-TIP3-OH2-OT SOLV-1473-TIP3-H2-HT - 2266 142 4852 4851 4853 # SOLV-1474-TIP3-H1-HT SOLV-1474-TIP3-OH2-OT SOLV-1474-TIP3-H2-HT - 2267 142 4855 4854 4856 # SOLV-1475-TIP3-H1-HT SOLV-1475-TIP3-OH2-OT SOLV-1475-TIP3-H2-HT - 2268 142 4858 4857 4859 # SOLV-1476-TIP3-H1-HT SOLV-1476-TIP3-OH2-OT SOLV-1476-TIP3-H2-HT - 2269 142 4861 4860 4862 # SOLV-1477-TIP3-H1-HT SOLV-1477-TIP3-OH2-OT SOLV-1477-TIP3-H2-HT - 2270 142 4864 4863 4865 # SOLV-1478-TIP3-H1-HT SOLV-1478-TIP3-OH2-OT SOLV-1478-TIP3-H2-HT - 2271 142 4867 4866 4868 # SOLV-1479-TIP3-H1-HT SOLV-1479-TIP3-OH2-OT SOLV-1479-TIP3-H2-HT - 2272 142 4870 4869 4871 # SOLV-1480-TIP3-H1-HT SOLV-1480-TIP3-OH2-OT SOLV-1480-TIP3-H2-HT - 2273 142 4873 4872 4874 # SOLV-1481-TIP3-H1-HT SOLV-1481-TIP3-OH2-OT SOLV-1481-TIP3-H2-HT - 2274 142 4876 4875 4877 # SOLV-1482-TIP3-H1-HT SOLV-1482-TIP3-OH2-OT SOLV-1482-TIP3-H2-HT - 2275 142 4879 4878 4880 # SOLV-1483-TIP3-H1-HT SOLV-1483-TIP3-OH2-OT SOLV-1483-TIP3-H2-HT - 2276 142 4882 4881 4883 # SOLV-1484-TIP3-H1-HT SOLV-1484-TIP3-OH2-OT SOLV-1484-TIP3-H2-HT - 2277 142 4885 4884 4886 # SOLV-1485-TIP3-H1-HT SOLV-1485-TIP3-OH2-OT SOLV-1485-TIP3-H2-HT - 2278 142 4888 4887 4889 # SOLV-1486-TIP3-H1-HT SOLV-1486-TIP3-OH2-OT SOLV-1486-TIP3-H2-HT - 2279 142 4891 4890 4892 # SOLV-1487-TIP3-H1-HT SOLV-1487-TIP3-OH2-OT SOLV-1487-TIP3-H2-HT - 2280 142 4894 4893 4895 # SOLV-1488-TIP3-H1-HT SOLV-1488-TIP3-OH2-OT SOLV-1488-TIP3-H2-HT - 2281 142 4897 4896 4898 # SOLV-1489-TIP3-H1-HT SOLV-1489-TIP3-OH2-OT SOLV-1489-TIP3-H2-HT - 2282 142 4900 4899 4901 # SOLV-1490-TIP3-H1-HT SOLV-1490-TIP3-OH2-OT SOLV-1490-TIP3-H2-HT - 2283 142 4903 4902 4904 # SOLV-1491-TIP3-H1-HT SOLV-1491-TIP3-OH2-OT SOLV-1491-TIP3-H2-HT - 2284 142 4906 4905 4907 # SOLV-1492-TIP3-H1-HT SOLV-1492-TIP3-OH2-OT SOLV-1492-TIP3-H2-HT - 2285 142 4909 4908 4910 # SOLV-1493-TIP3-H1-HT SOLV-1493-TIP3-OH2-OT SOLV-1493-TIP3-H2-HT - 2286 142 4912 4911 4913 # SOLV-1494-TIP3-H1-HT SOLV-1494-TIP3-OH2-OT SOLV-1494-TIP3-H2-HT - 2287 142 4915 4914 4916 # SOLV-1495-TIP3-H1-HT SOLV-1495-TIP3-OH2-OT SOLV-1495-TIP3-H2-HT - 2288 142 4918 4917 4919 # SOLV-1496-TIP3-H1-HT SOLV-1496-TIP3-OH2-OT SOLV-1496-TIP3-H2-HT - 2289 142 4921 4920 4922 # SOLV-1497-TIP3-H1-HT SOLV-1497-TIP3-OH2-OT SOLV-1497-TIP3-H2-HT - 2290 142 4924 4923 4925 # SOLV-1498-TIP3-H1-HT SOLV-1498-TIP3-OH2-OT SOLV-1498-TIP3-H2-HT - 2291 142 4927 4926 4928 # SOLV-1499-TIP3-H1-HT SOLV-1499-TIP3-OH2-OT SOLV-1499-TIP3-H2-HT - 2292 142 4930 4929 4931 # SOLV-1500-TIP3-H1-HT SOLV-1500-TIP3-OH2-OT SOLV-1500-TIP3-H2-HT - 2293 142 4933 4932 4934 # SOLV-1501-TIP3-H1-HT SOLV-1501-TIP3-OH2-OT SOLV-1501-TIP3-H2-HT - 2294 142 4936 4935 4937 # SOLV-1502-TIP3-H1-HT SOLV-1502-TIP3-OH2-OT SOLV-1502-TIP3-H2-HT - 2295 142 4939 4938 4940 # SOLV-1503-TIP3-H1-HT SOLV-1503-TIP3-OH2-OT SOLV-1503-TIP3-H2-HT - 2296 142 4942 4941 4943 # SOLV-1504-TIP3-H1-HT SOLV-1504-TIP3-OH2-OT SOLV-1504-TIP3-H2-HT - 2297 142 4945 4944 4946 # SOLV-1505-TIP3-H1-HT SOLV-1505-TIP3-OH2-OT SOLV-1505-TIP3-H2-HT - 2298 142 4948 4947 4949 # SOLV-1506-TIP3-H1-HT SOLV-1506-TIP3-OH2-OT SOLV-1506-TIP3-H2-HT - 2299 142 4951 4950 4952 # SOLV-1507-TIP3-H1-HT SOLV-1507-TIP3-OH2-OT SOLV-1507-TIP3-H2-HT - 2300 142 4954 4953 4955 # SOLV-1508-TIP3-H1-HT SOLV-1508-TIP3-OH2-OT SOLV-1508-TIP3-H2-HT - 2301 142 4957 4956 4958 # SOLV-1509-TIP3-H1-HT SOLV-1509-TIP3-OH2-OT SOLV-1509-TIP3-H2-HT - 2302 142 4960 4959 4961 # SOLV-1510-TIP3-H1-HT SOLV-1510-TIP3-OH2-OT SOLV-1510-TIP3-H2-HT - 2303 142 4963 4962 4964 # SOLV-1511-TIP3-H1-HT SOLV-1511-TIP3-OH2-OT SOLV-1511-TIP3-H2-HT - 2304 142 4966 4965 4967 # SOLV-1512-TIP3-H1-HT SOLV-1512-TIP3-OH2-OT SOLV-1512-TIP3-H2-HT - 2305 142 4969 4968 4970 # SOLV-1513-TIP3-H1-HT SOLV-1513-TIP3-OH2-OT SOLV-1513-TIP3-H2-HT - 2306 142 4972 4971 4973 # SOLV-1514-TIP3-H1-HT SOLV-1514-TIP3-OH2-OT SOLV-1514-TIP3-H2-HT - 2307 142 4975 4974 4976 # SOLV-1515-TIP3-H1-HT SOLV-1515-TIP3-OH2-OT SOLV-1515-TIP3-H2-HT - 2308 142 4978 4977 4979 # SOLV-1516-TIP3-H1-HT SOLV-1516-TIP3-OH2-OT SOLV-1516-TIP3-H2-HT - 2309 142 4981 4980 4982 # SOLV-1517-TIP3-H1-HT SOLV-1517-TIP3-OH2-OT SOLV-1517-TIP3-H2-HT - 2310 142 4984 4983 4985 # SOLV-1518-TIP3-H1-HT SOLV-1518-TIP3-OH2-OT SOLV-1518-TIP3-H2-HT - 2311 142 4987 4986 4988 # SOLV-1519-TIP3-H1-HT SOLV-1519-TIP3-OH2-OT SOLV-1519-TIP3-H2-HT - 2312 142 4990 4989 4991 # SOLV-1520-TIP3-H1-HT SOLV-1520-TIP3-OH2-OT SOLV-1520-TIP3-H2-HT - 2313 142 4993 4992 4994 # SOLV-1521-TIP3-H1-HT SOLV-1521-TIP3-OH2-OT SOLV-1521-TIP3-H2-HT - 2314 142 4996 4995 4997 # SOLV-1522-TIP3-H1-HT SOLV-1522-TIP3-OH2-OT SOLV-1522-TIP3-H2-HT - 2315 142 4999 4998 5000 # SOLV-1523-TIP3-H1-HT SOLV-1523-TIP3-OH2-OT SOLV-1523-TIP3-H2-HT - 2316 142 5002 5001 5003 # SOLV-1524-TIP3-H1-HT SOLV-1524-TIP3-OH2-OT SOLV-1524-TIP3-H2-HT - 2317 142 5005 5004 5006 # SOLV-1525-TIP3-H1-HT SOLV-1525-TIP3-OH2-OT SOLV-1525-TIP3-H2-HT - 2318 142 5008 5007 5009 # SOLV-1526-TIP3-H1-HT SOLV-1526-TIP3-OH2-OT SOLV-1526-TIP3-H2-HT - 2319 142 5011 5010 5012 # SOLV-1527-TIP3-H1-HT SOLV-1527-TIP3-OH2-OT SOLV-1527-TIP3-H2-HT - 2320 142 5014 5013 5015 # SOLV-1528-TIP3-H1-HT SOLV-1528-TIP3-OH2-OT SOLV-1528-TIP3-H2-HT - 2321 142 5017 5016 5018 # SOLV-1529-TIP3-H1-HT SOLV-1529-TIP3-OH2-OT SOLV-1529-TIP3-H2-HT - 2322 142 5020 5019 5021 # SOLV-1530-TIP3-H1-HT SOLV-1530-TIP3-OH2-OT SOLV-1530-TIP3-H2-HT - 2323 142 5023 5022 5024 # SOLV-1531-TIP3-H1-HT SOLV-1531-TIP3-OH2-OT SOLV-1531-TIP3-H2-HT - 2324 142 5026 5025 5027 # SOLV-1532-TIP3-H1-HT SOLV-1532-TIP3-OH2-OT SOLV-1532-TIP3-H2-HT - 2325 142 5029 5028 5030 # SOLV-1533-TIP3-H1-HT SOLV-1533-TIP3-OH2-OT SOLV-1533-TIP3-H2-HT - 2326 142 5032 5031 5033 # SOLV-1534-TIP3-H1-HT SOLV-1534-TIP3-OH2-OT SOLV-1534-TIP3-H2-HT - 2327 142 5035 5034 5036 # SOLV-1535-TIP3-H1-HT SOLV-1535-TIP3-OH2-OT SOLV-1535-TIP3-H2-HT - 2328 142 5038 5037 5039 # SOLV-1536-TIP3-H1-HT SOLV-1536-TIP3-OH2-OT SOLV-1536-TIP3-H2-HT - 2329 142 5041 5040 5042 # SOLV-1537-TIP3-H1-HT SOLV-1537-TIP3-OH2-OT SOLV-1537-TIP3-H2-HT - 2330 142 5044 5043 5045 # SOLV-1538-TIP3-H1-HT SOLV-1538-TIP3-OH2-OT SOLV-1538-TIP3-H2-HT - 2331 142 5047 5046 5048 # SOLV-1539-TIP3-H1-HT SOLV-1539-TIP3-OH2-OT SOLV-1539-TIP3-H2-HT - 2332 142 5050 5049 5051 # SOLV-1540-TIP3-H1-HT SOLV-1540-TIP3-OH2-OT SOLV-1540-TIP3-H2-HT - 2333 142 5053 5052 5054 # SOLV-1541-TIP3-H1-HT SOLV-1541-TIP3-OH2-OT SOLV-1541-TIP3-H2-HT - 2334 142 5056 5055 5057 # SOLV-1542-TIP3-H1-HT SOLV-1542-TIP3-OH2-OT SOLV-1542-TIP3-H2-HT - 2335 142 5059 5058 5060 # SOLV-1543-TIP3-H1-HT SOLV-1543-TIP3-OH2-OT SOLV-1543-TIP3-H2-HT - 2336 142 5062 5061 5063 # SOLV-1544-TIP3-H1-HT SOLV-1544-TIP3-OH2-OT SOLV-1544-TIP3-H2-HT - 2337 142 5065 5064 5066 # SOLV-1545-TIP3-H1-HT SOLV-1545-TIP3-OH2-OT SOLV-1545-TIP3-H2-HT - 2338 142 5068 5067 5069 # SOLV-1546-TIP3-H1-HT SOLV-1546-TIP3-OH2-OT SOLV-1546-TIP3-H2-HT - 2339 142 5071 5070 5072 # SOLV-1547-TIP3-H1-HT SOLV-1547-TIP3-OH2-OT SOLV-1547-TIP3-H2-HT - 2340 142 5074 5073 5075 # SOLV-1548-TIP3-H1-HT SOLV-1548-TIP3-OH2-OT SOLV-1548-TIP3-H2-HT - 2341 142 5077 5076 5078 # SOLV-1549-TIP3-H1-HT SOLV-1549-TIP3-OH2-OT SOLV-1549-TIP3-H2-HT - 2342 142 5080 5079 5081 # SOLV-1550-TIP3-H1-HT SOLV-1550-TIP3-OH2-OT SOLV-1550-TIP3-H2-HT - 2343 142 5083 5082 5084 # SOLV-1551-TIP3-H1-HT SOLV-1551-TIP3-OH2-OT SOLV-1551-TIP3-H2-HT - 2344 142 5086 5085 5087 # SOLV-1552-TIP3-H1-HT SOLV-1552-TIP3-OH2-OT SOLV-1552-TIP3-H2-HT - 2345 142 5089 5088 5090 # SOLV-1553-TIP3-H1-HT SOLV-1553-TIP3-OH2-OT SOLV-1553-TIP3-H2-HT - 2346 142 5092 5091 5093 # SOLV-1554-TIP3-H1-HT SOLV-1554-TIP3-OH2-OT SOLV-1554-TIP3-H2-HT - 2347 142 5095 5094 5096 # SOLV-1555-TIP3-H1-HT SOLV-1555-TIP3-OH2-OT SOLV-1555-TIP3-H2-HT - 2348 142 5098 5097 5099 # SOLV-1556-TIP3-H1-HT SOLV-1556-TIP3-OH2-OT SOLV-1556-TIP3-H2-HT - 2349 142 5101 5100 5102 # SOLV-1557-TIP3-H1-HT SOLV-1557-TIP3-OH2-OT SOLV-1557-TIP3-H2-HT - 2350 142 5104 5103 5105 # SOLV-1558-TIP3-H1-HT SOLV-1558-TIP3-OH2-OT SOLV-1558-TIP3-H2-HT - 2351 142 5107 5106 5108 # SOLV-1559-TIP3-H1-HT SOLV-1559-TIP3-OH2-OT SOLV-1559-TIP3-H2-HT - 2352 142 5110 5109 5111 # SOLV-1560-TIP3-H1-HT SOLV-1560-TIP3-OH2-OT SOLV-1560-TIP3-H2-HT - 2353 142 5113 5112 5114 # SOLV-1561-TIP3-H1-HT SOLV-1561-TIP3-OH2-OT SOLV-1561-TIP3-H2-HT - 2354 142 5116 5115 5117 # SOLV-1562-TIP3-H1-HT SOLV-1562-TIP3-OH2-OT SOLV-1562-TIP3-H2-HT - 2355 142 5119 5118 5120 # SOLV-1563-TIP3-H1-HT SOLV-1563-TIP3-OH2-OT SOLV-1563-TIP3-H2-HT - 2356 142 5122 5121 5123 # SOLV-1564-TIP3-H1-HT SOLV-1564-TIP3-OH2-OT SOLV-1564-TIP3-H2-HT - 2357 142 5125 5124 5126 # SOLV-1565-TIP3-H1-HT SOLV-1565-TIP3-OH2-OT SOLV-1565-TIP3-H2-HT - 2358 142 5128 5127 5129 # SOLV-1566-TIP3-H1-HT SOLV-1566-TIP3-OH2-OT SOLV-1566-TIP3-H2-HT - 2359 142 5131 5130 5132 # SOLV-1567-TIP3-H1-HT SOLV-1567-TIP3-OH2-OT SOLV-1567-TIP3-H2-HT - 2360 142 5134 5133 5135 # SOLV-1568-TIP3-H1-HT SOLV-1568-TIP3-OH2-OT SOLV-1568-TIP3-H2-HT - 2361 142 5137 5136 5138 # SOLV-1569-TIP3-H1-HT SOLV-1569-TIP3-OH2-OT SOLV-1569-TIP3-H2-HT - 2362 142 5140 5139 5141 # SOLV-1570-TIP3-H1-HT SOLV-1570-TIP3-OH2-OT SOLV-1570-TIP3-H2-HT - 2363 142 5143 5142 5144 # SOLV-1571-TIP3-H1-HT SOLV-1571-TIP3-OH2-OT SOLV-1571-TIP3-H2-HT - 2364 142 5146 5145 5147 # SOLV-1572-TIP3-H1-HT SOLV-1572-TIP3-OH2-OT SOLV-1572-TIP3-H2-HT - 2365 142 5149 5148 5150 # SOLV-1573-TIP3-H1-HT SOLV-1573-TIP3-OH2-OT SOLV-1573-TIP3-H2-HT - 2366 142 5152 5151 5153 # SOLV-1574-TIP3-H1-HT SOLV-1574-TIP3-OH2-OT SOLV-1574-TIP3-H2-HT - 2367 142 5155 5154 5156 # SOLV-1575-TIP3-H1-HT SOLV-1575-TIP3-OH2-OT SOLV-1575-TIP3-H2-HT - 2368 142 5158 5157 5159 # SOLV-1576-TIP3-H1-HT SOLV-1576-TIP3-OH2-OT SOLV-1576-TIP3-H2-HT - 2369 142 5161 5160 5162 # SOLV-1577-TIP3-H1-HT SOLV-1577-TIP3-OH2-OT SOLV-1577-TIP3-H2-HT - 2370 142 5164 5163 5165 # SOLV-1578-TIP3-H1-HT SOLV-1578-TIP3-OH2-OT SOLV-1578-TIP3-H2-HT - 2371 142 5167 5166 5168 # SOLV-1579-TIP3-H1-HT SOLV-1579-TIP3-OH2-OT SOLV-1579-TIP3-H2-HT - 2372 142 5170 5169 5171 # SOLV-1580-TIP3-H1-HT SOLV-1580-TIP3-OH2-OT SOLV-1580-TIP3-H2-HT - 2373 142 5173 5172 5174 # SOLV-1581-TIP3-H1-HT SOLV-1581-TIP3-OH2-OT SOLV-1581-TIP3-H2-HT - 2374 142 5176 5175 5177 # SOLV-1582-TIP3-H1-HT SOLV-1582-TIP3-OH2-OT SOLV-1582-TIP3-H2-HT - 2375 142 5179 5178 5180 # SOLV-1583-TIP3-H1-HT SOLV-1583-TIP3-OH2-OT SOLV-1583-TIP3-H2-HT - 2376 142 5182 5181 5183 # SOLV-1584-TIP3-H1-HT SOLV-1584-TIP3-OH2-OT SOLV-1584-TIP3-H2-HT - 2377 142 5185 5184 5186 # SOLV-1585-TIP3-H1-HT SOLV-1585-TIP3-OH2-OT SOLV-1585-TIP3-H2-HT - 2378 142 5188 5187 5189 # SOLV-1586-TIP3-H1-HT SOLV-1586-TIP3-OH2-OT SOLV-1586-TIP3-H2-HT - 2379 142 5191 5190 5192 # SOLV-1587-TIP3-H1-HT SOLV-1587-TIP3-OH2-OT SOLV-1587-TIP3-H2-HT - 2380 142 5194 5193 5195 # SOLV-1588-TIP3-H1-HT SOLV-1588-TIP3-OH2-OT SOLV-1588-TIP3-H2-HT - 2381 142 5197 5196 5198 # SOLV-1589-TIP3-H1-HT SOLV-1589-TIP3-OH2-OT SOLV-1589-TIP3-H2-HT - 2382 142 5200 5199 5201 # SOLV-1590-TIP3-H1-HT SOLV-1590-TIP3-OH2-OT SOLV-1590-TIP3-H2-HT - 2383 142 5203 5202 5204 # SOLV-1591-TIP3-H1-HT SOLV-1591-TIP3-OH2-OT SOLV-1591-TIP3-H2-HT - 2384 142 5206 5205 5207 # SOLV-1592-TIP3-H1-HT SOLV-1592-TIP3-OH2-OT SOLV-1592-TIP3-H2-HT - 2385 142 5209 5208 5210 # SOLV-1593-TIP3-H1-HT SOLV-1593-TIP3-OH2-OT SOLV-1593-TIP3-H2-HT - 2386 142 5212 5211 5213 # SOLV-1594-TIP3-H1-HT SOLV-1594-TIP3-OH2-OT SOLV-1594-TIP3-H2-HT - 2387 142 5215 5214 5216 # SOLV-1595-TIP3-H1-HT SOLV-1595-TIP3-OH2-OT SOLV-1595-TIP3-H2-HT - 2388 142 5218 5217 5219 # SOLV-1596-TIP3-H1-HT SOLV-1596-TIP3-OH2-OT SOLV-1596-TIP3-H2-HT - 2389 142 5221 5220 5222 # SOLV-1597-TIP3-H1-HT SOLV-1597-TIP3-OH2-OT SOLV-1597-TIP3-H2-HT - 2390 142 5224 5223 5225 # SOLV-1598-TIP3-H1-HT SOLV-1598-TIP3-OH2-OT SOLV-1598-TIP3-H2-HT - 2391 142 5227 5226 5228 # SOLV-1599-TIP3-H1-HT SOLV-1599-TIP3-OH2-OT SOLV-1599-TIP3-H2-HT - 2392 142 5230 5229 5231 # SOLV-1600-TIP3-H1-HT SOLV-1600-TIP3-OH2-OT SOLV-1600-TIP3-H2-HT - 2393 142 5233 5232 5234 # SOLV-1601-TIP3-H1-HT SOLV-1601-TIP3-OH2-OT SOLV-1601-TIP3-H2-HT - 2394 142 5236 5235 5237 # SOLV-1602-TIP3-H1-HT SOLV-1602-TIP3-OH2-OT SOLV-1602-TIP3-H2-HT - 2395 142 5239 5238 5240 # SOLV-1603-TIP3-H1-HT SOLV-1603-TIP3-OH2-OT SOLV-1603-TIP3-H2-HT - 2396 142 5242 5241 5243 # SOLV-1604-TIP3-H1-HT SOLV-1604-TIP3-OH2-OT SOLV-1604-TIP3-H2-HT - 2397 142 5245 5244 5246 # SOLV-1605-TIP3-H1-HT SOLV-1605-TIP3-OH2-OT SOLV-1605-TIP3-H2-HT - 2398 142 5248 5247 5249 # SOLV-1606-TIP3-H1-HT SOLV-1606-TIP3-OH2-OT SOLV-1606-TIP3-H2-HT - 2399 142 5251 5250 5252 # SOLV-1607-TIP3-H1-HT SOLV-1607-TIP3-OH2-OT SOLV-1607-TIP3-H2-HT - 2400 142 5254 5253 5255 # SOLV-1608-TIP3-H1-HT SOLV-1608-TIP3-OH2-OT SOLV-1608-TIP3-H2-HT - 2401 142 5257 5256 5258 # SOLV-1609-TIP3-H1-HT SOLV-1609-TIP3-OH2-OT SOLV-1609-TIP3-H2-HT - 2402 142 5260 5259 5261 # SOLV-1610-TIP3-H1-HT SOLV-1610-TIP3-OH2-OT SOLV-1610-TIP3-H2-HT - 2403 142 5263 5262 5264 # SOLV-1611-TIP3-H1-HT SOLV-1611-TIP3-OH2-OT SOLV-1611-TIP3-H2-HT - 2404 142 5266 5265 5267 # SOLV-1612-TIP3-H1-HT SOLV-1612-TIP3-OH2-OT SOLV-1612-TIP3-H2-HT - 2405 142 5269 5268 5270 # SOLV-1613-TIP3-H1-HT SOLV-1613-TIP3-OH2-OT SOLV-1613-TIP3-H2-HT - 2406 142 5272 5271 5273 # SOLV-1614-TIP3-H1-HT SOLV-1614-TIP3-OH2-OT SOLV-1614-TIP3-H2-HT - 2407 142 5275 5274 5276 # SOLV-1615-TIP3-H1-HT SOLV-1615-TIP3-OH2-OT SOLV-1615-TIP3-H2-HT - 2408 142 5278 5277 5279 # SOLV-1616-TIP3-H1-HT SOLV-1616-TIP3-OH2-OT SOLV-1616-TIP3-H2-HT - 2409 142 5281 5280 5282 # SOLV-1617-TIP3-H1-HT SOLV-1617-TIP3-OH2-OT SOLV-1617-TIP3-H2-HT - 2410 142 5284 5283 5285 # SOLV-1618-TIP3-H1-HT SOLV-1618-TIP3-OH2-OT SOLV-1618-TIP3-H2-HT - 2411 142 5287 5286 5288 # SOLV-1619-TIP3-H1-HT SOLV-1619-TIP3-OH2-OT SOLV-1619-TIP3-H2-HT - 2412 142 5290 5289 5291 # SOLV-1620-TIP3-H1-HT SOLV-1620-TIP3-OH2-OT SOLV-1620-TIP3-H2-HT - 2413 142 5293 5292 5294 # SOLV-1621-TIP3-H1-HT SOLV-1621-TIP3-OH2-OT SOLV-1621-TIP3-H2-HT - 2414 142 5296 5295 5297 # SOLV-1622-TIP3-H1-HT SOLV-1622-TIP3-OH2-OT SOLV-1622-TIP3-H2-HT - 2415 142 5299 5298 5300 # SOLV-1623-TIP3-H1-HT SOLV-1623-TIP3-OH2-OT SOLV-1623-TIP3-H2-HT - 2416 142 5302 5301 5303 # SOLV-1624-TIP3-H1-HT SOLV-1624-TIP3-OH2-OT SOLV-1624-TIP3-H2-HT - 2417 142 5305 5304 5306 # SOLV-1625-TIP3-H1-HT SOLV-1625-TIP3-OH2-OT SOLV-1625-TIP3-H2-HT - 2418 142 5308 5307 5309 # SOLV-1626-TIP3-H1-HT SOLV-1626-TIP3-OH2-OT SOLV-1626-TIP3-H2-HT - 2419 142 5311 5310 5312 # SOLV-1627-TIP3-H1-HT SOLV-1627-TIP3-OH2-OT SOLV-1627-TIP3-H2-HT - 2420 142 5314 5313 5315 # SOLV-1628-TIP3-H1-HT SOLV-1628-TIP3-OH2-OT SOLV-1628-TIP3-H2-HT - 2421 142 5317 5316 5318 # SOLV-1629-TIP3-H1-HT SOLV-1629-TIP3-OH2-OT SOLV-1629-TIP3-H2-HT - 2422 142 5320 5319 5321 # SOLV-1630-TIP3-H1-HT SOLV-1630-TIP3-OH2-OT SOLV-1630-TIP3-H2-HT - 2423 142 5323 5322 5324 # SOLV-1631-TIP3-H1-HT SOLV-1631-TIP3-OH2-OT SOLV-1631-TIP3-H2-HT - 2424 142 5326 5325 5327 # SOLV-1632-TIP3-H1-HT SOLV-1632-TIP3-OH2-OT SOLV-1632-TIP3-H2-HT - 2425 142 5329 5328 5330 # SOLV-1633-TIP3-H1-HT SOLV-1633-TIP3-OH2-OT SOLV-1633-TIP3-H2-HT - 2426 142 5332 5331 5333 # SOLV-1634-TIP3-H1-HT SOLV-1634-TIP3-OH2-OT SOLV-1634-TIP3-H2-HT - 2427 142 5335 5334 5336 # SOLV-1635-TIP3-H1-HT SOLV-1635-TIP3-OH2-OT SOLV-1635-TIP3-H2-HT - 2428 142 5338 5337 5339 # SOLV-1636-TIP3-H1-HT SOLV-1636-TIP3-OH2-OT SOLV-1636-TIP3-H2-HT - 2429 142 5341 5340 5342 # SOLV-1637-TIP3-H1-HT SOLV-1637-TIP3-OH2-OT SOLV-1637-TIP3-H2-HT - 2430 142 5344 5343 5345 # SOLV-1638-TIP3-H1-HT SOLV-1638-TIP3-OH2-OT SOLV-1638-TIP3-H2-HT - 2431 142 5347 5346 5348 # SOLV-1639-TIP3-H1-HT SOLV-1639-TIP3-OH2-OT SOLV-1639-TIP3-H2-HT - 2432 142 5350 5349 5351 # SOLV-1640-TIP3-H1-HT SOLV-1640-TIP3-OH2-OT SOLV-1640-TIP3-H2-HT - 2433 142 5353 5352 5354 # SOLV-1641-TIP3-H1-HT SOLV-1641-TIP3-OH2-OT SOLV-1641-TIP3-H2-HT - 2434 142 5356 5355 5357 # SOLV-1642-TIP3-H1-HT SOLV-1642-TIP3-OH2-OT SOLV-1642-TIP3-H2-HT - 2435 142 5359 5358 5360 # SOLV-1643-TIP3-H1-HT SOLV-1643-TIP3-OH2-OT SOLV-1643-TIP3-H2-HT - 2436 142 5362 5361 5363 # SOLV-1644-TIP3-H1-HT SOLV-1644-TIP3-OH2-OT SOLV-1644-TIP3-H2-HT - 2437 142 5365 5364 5366 # SOLV-1645-TIP3-H1-HT SOLV-1645-TIP3-OH2-OT SOLV-1645-TIP3-H2-HT - 2438 142 5368 5367 5369 # SOLV-1646-TIP3-H1-HT SOLV-1646-TIP3-OH2-OT SOLV-1646-TIP3-H2-HT - 2439 142 5371 5370 5372 # SOLV-1647-TIP3-H1-HT SOLV-1647-TIP3-OH2-OT SOLV-1647-TIP3-H2-HT - 2440 142 5374 5373 5375 # SOLV-1648-TIP3-H1-HT SOLV-1648-TIP3-OH2-OT SOLV-1648-TIP3-H2-HT - 2441 142 5377 5376 5378 # SOLV-1649-TIP3-H1-HT SOLV-1649-TIP3-OH2-OT SOLV-1649-TIP3-H2-HT - 2442 142 5380 5379 5381 # SOLV-1650-TIP3-H1-HT SOLV-1650-TIP3-OH2-OT SOLV-1650-TIP3-H2-HT - 2443 142 5383 5382 5384 # SOLV-1651-TIP3-H1-HT SOLV-1651-TIP3-OH2-OT SOLV-1651-TIP3-H2-HT - 2444 142 5386 5385 5387 # SOLV-1652-TIP3-H1-HT SOLV-1652-TIP3-OH2-OT SOLV-1652-TIP3-H2-HT - 2445 142 5389 5388 5390 # SOLV-1653-TIP3-H1-HT SOLV-1653-TIP3-OH2-OT SOLV-1653-TIP3-H2-HT - 2446 142 5392 5391 5393 # SOLV-1654-TIP3-H1-HT SOLV-1654-TIP3-OH2-OT SOLV-1654-TIP3-H2-HT - 2447 142 5395 5394 5396 # SOLV-1655-TIP3-H1-HT SOLV-1655-TIP3-OH2-OT SOLV-1655-TIP3-H2-HT - 2448 142 5398 5397 5399 # SOLV-1656-TIP3-H1-HT SOLV-1656-TIP3-OH2-OT SOLV-1656-TIP3-H2-HT - 2449 142 5401 5400 5402 # SOLV-1657-TIP3-H1-HT SOLV-1657-TIP3-OH2-OT SOLV-1657-TIP3-H2-HT - 2450 142 5404 5403 5405 # SOLV-1658-TIP3-H1-HT SOLV-1658-TIP3-OH2-OT SOLV-1658-TIP3-H2-HT - 2451 142 5407 5406 5408 # SOLV-1659-TIP3-H1-HT SOLV-1659-TIP3-OH2-OT SOLV-1659-TIP3-H2-HT - 2452 142 5410 5409 5411 # SOLV-1660-TIP3-H1-HT SOLV-1660-TIP3-OH2-OT SOLV-1660-TIP3-H2-HT - 2453 142 5413 5412 5414 # SOLV-1661-TIP3-H1-HT SOLV-1661-TIP3-OH2-OT SOLV-1661-TIP3-H2-HT - 2454 142 5416 5415 5417 # SOLV-1662-TIP3-H1-HT SOLV-1662-TIP3-OH2-OT SOLV-1662-TIP3-H2-HT - 2455 142 5419 5418 5420 # SOLV-1663-TIP3-H1-HT SOLV-1663-TIP3-OH2-OT SOLV-1663-TIP3-H2-HT - 2456 142 5422 5421 5423 # SOLV-1664-TIP3-H1-HT SOLV-1664-TIP3-OH2-OT SOLV-1664-TIP3-H2-HT - 2457 142 5425 5424 5426 # SOLV-1665-TIP3-H1-HT SOLV-1665-TIP3-OH2-OT SOLV-1665-TIP3-H2-HT - 2458 142 5428 5427 5429 # SOLV-1666-TIP3-H1-HT SOLV-1666-TIP3-OH2-OT SOLV-1666-TIP3-H2-HT - 2459 142 5431 5430 5432 # SOLV-1667-TIP3-H1-HT SOLV-1667-TIP3-OH2-OT SOLV-1667-TIP3-H2-HT - 2460 142 5434 5433 5435 # SOLV-1668-TIP3-H1-HT SOLV-1668-TIP3-OH2-OT SOLV-1668-TIP3-H2-HT - 2461 142 5437 5436 5438 # SOLV-1669-TIP3-H1-HT SOLV-1669-TIP3-OH2-OT SOLV-1669-TIP3-H2-HT - 2462 142 5440 5439 5441 # SOLV-1670-TIP3-H1-HT SOLV-1670-TIP3-OH2-OT SOLV-1670-TIP3-H2-HT - 2463 142 5443 5442 5444 # SOLV-1671-TIP3-H1-HT SOLV-1671-TIP3-OH2-OT SOLV-1671-TIP3-H2-HT - 2464 142 5446 5445 5447 # SOLV-1672-TIP3-H1-HT SOLV-1672-TIP3-OH2-OT SOLV-1672-TIP3-H2-HT - 2465 142 5449 5448 5450 # SOLV-1673-TIP3-H1-HT SOLV-1673-TIP3-OH2-OT SOLV-1673-TIP3-H2-HT - 2466 142 5452 5451 5453 # SOLV-1674-TIP3-H1-HT SOLV-1674-TIP3-OH2-OT SOLV-1674-TIP3-H2-HT - 2467 142 5455 5454 5456 # SOLV-1675-TIP3-H1-HT SOLV-1675-TIP3-OH2-OT SOLV-1675-TIP3-H2-HT - 2468 142 5458 5457 5459 # SOLV-1676-TIP3-H1-HT SOLV-1676-TIP3-OH2-OT SOLV-1676-TIP3-H2-HT - 2469 142 5461 5460 5462 # SOLV-1677-TIP3-H1-HT SOLV-1677-TIP3-OH2-OT SOLV-1677-TIP3-H2-HT - 2470 142 5464 5463 5465 # SOLV-1678-TIP3-H1-HT SOLV-1678-TIP3-OH2-OT SOLV-1678-TIP3-H2-HT - 2471 142 5467 5466 5468 # SOLV-1679-TIP3-H1-HT SOLV-1679-TIP3-OH2-OT SOLV-1679-TIP3-H2-HT - 2472 142 5470 5469 5471 # SOLV-1680-TIP3-H1-HT SOLV-1680-TIP3-OH2-OT SOLV-1680-TIP3-H2-HT - 2473 142 5473 5472 5474 # SOLV-1681-TIP3-H1-HT SOLV-1681-TIP3-OH2-OT SOLV-1681-TIP3-H2-HT - 2474 142 5476 5475 5477 # SOLV-1682-TIP3-H1-HT SOLV-1682-TIP3-OH2-OT SOLV-1682-TIP3-H2-HT - 2475 142 5479 5478 5480 # SOLV-1683-TIP3-H1-HT SOLV-1683-TIP3-OH2-OT SOLV-1683-TIP3-H2-HT - 2476 142 5482 5481 5483 # SOLV-1684-TIP3-H1-HT SOLV-1684-TIP3-OH2-OT SOLV-1684-TIP3-H2-HT - 2477 142 5485 5484 5486 # SOLV-1685-TIP3-H1-HT SOLV-1685-TIP3-OH2-OT SOLV-1685-TIP3-H2-HT - 2478 142 5488 5487 5489 # SOLV-1686-TIP3-H1-HT SOLV-1686-TIP3-OH2-OT SOLV-1686-TIP3-H2-HT - 2479 142 5491 5490 5492 # SOLV-1687-TIP3-H1-HT SOLV-1687-TIP3-OH2-OT SOLV-1687-TIP3-H2-HT - 2480 142 5494 5493 5495 # SOLV-1688-TIP3-H1-HT SOLV-1688-TIP3-OH2-OT SOLV-1688-TIP3-H2-HT - 2481 142 5497 5496 5498 # SOLV-1689-TIP3-H1-HT SOLV-1689-TIP3-OH2-OT SOLV-1689-TIP3-H2-HT - 2482 142 5500 5499 5501 # SOLV-1690-TIP3-H1-HT SOLV-1690-TIP3-OH2-OT SOLV-1690-TIP3-H2-HT - 2483 142 5503 5502 5504 # SOLV-1691-TIP3-H1-HT SOLV-1691-TIP3-OH2-OT SOLV-1691-TIP3-H2-HT - 2484 142 5506 5505 5507 # SOLV-1692-TIP3-H1-HT SOLV-1692-TIP3-OH2-OT SOLV-1692-TIP3-H2-HT - 2485 142 5509 5508 5510 # SOLV-1693-TIP3-H1-HT SOLV-1693-TIP3-OH2-OT SOLV-1693-TIP3-H2-HT - 2486 142 5512 5511 5513 # SOLV-1694-TIP3-H1-HT SOLV-1694-TIP3-OH2-OT SOLV-1694-TIP3-H2-HT - 2487 142 5515 5514 5516 # SOLV-1695-TIP3-H1-HT SOLV-1695-TIP3-OH2-OT SOLV-1695-TIP3-H2-HT - 2488 142 5518 5517 5519 # SOLV-1696-TIP3-H1-HT SOLV-1696-TIP3-OH2-OT SOLV-1696-TIP3-H2-HT - 2489 142 5521 5520 5522 # SOLV-1697-TIP3-H1-HT SOLV-1697-TIP3-OH2-OT SOLV-1697-TIP3-H2-HT - 2490 142 5524 5523 5525 # SOLV-1698-TIP3-H1-HT SOLV-1698-TIP3-OH2-OT SOLV-1698-TIP3-H2-HT - 2491 142 5527 5526 5528 # SOLV-1699-TIP3-H1-HT SOLV-1699-TIP3-OH2-OT SOLV-1699-TIP3-H2-HT - 2492 142 5530 5529 5531 # SOLV-1700-TIP3-H1-HT SOLV-1700-TIP3-OH2-OT SOLV-1700-TIP3-H2-HT - 2493 142 5533 5532 5534 # SOLV-1701-TIP3-H1-HT SOLV-1701-TIP3-OH2-OT SOLV-1701-TIP3-H2-HT - 2494 142 5536 5535 5537 # SOLV-1702-TIP3-H1-HT SOLV-1702-TIP3-OH2-OT SOLV-1702-TIP3-H2-HT - 2495 142 5539 5538 5540 # SOLV-1703-TIP3-H1-HT SOLV-1703-TIP3-OH2-OT SOLV-1703-TIP3-H2-HT - 2496 142 5542 5541 5543 # SOLV-1704-TIP3-H1-HT SOLV-1704-TIP3-OH2-OT SOLV-1704-TIP3-H2-HT - 2497 142 5545 5544 5546 # SOLV-1705-TIP3-H1-HT SOLV-1705-TIP3-OH2-OT SOLV-1705-TIP3-H2-HT - 2498 142 5548 5547 5549 # SOLV-1706-TIP3-H1-HT SOLV-1706-TIP3-OH2-OT SOLV-1706-TIP3-H2-HT - 2499 142 5551 5550 5552 # SOLV-1707-TIP3-H1-HT SOLV-1707-TIP3-OH2-OT SOLV-1707-TIP3-H2-HT - 2500 142 5554 5553 5555 # SOLV-1708-TIP3-H1-HT SOLV-1708-TIP3-OH2-OT SOLV-1708-TIP3-H2-HT - 2501 142 5557 5556 5558 # SOLV-1709-TIP3-H1-HT SOLV-1709-TIP3-OH2-OT SOLV-1709-TIP3-H2-HT - 2502 142 5560 5559 5561 # SOLV-1710-TIP3-H1-HT SOLV-1710-TIP3-OH2-OT SOLV-1710-TIP3-H2-HT - 2503 142 5563 5562 5564 # SOLV-1711-TIP3-H1-HT SOLV-1711-TIP3-OH2-OT SOLV-1711-TIP3-H2-HT - 2504 142 5566 5565 5567 # SOLV-1712-TIP3-H1-HT SOLV-1712-TIP3-OH2-OT SOLV-1712-TIP3-H2-HT - 2505 142 5569 5568 5570 # SOLV-1713-TIP3-H1-HT SOLV-1713-TIP3-OH2-OT SOLV-1713-TIP3-H2-HT - 2506 142 5572 5571 5573 # SOLV-1714-TIP3-H1-HT SOLV-1714-TIP3-OH2-OT SOLV-1714-TIP3-H2-HT - 2507 142 5575 5574 5576 # SOLV-1715-TIP3-H1-HT SOLV-1715-TIP3-OH2-OT SOLV-1715-TIP3-H2-HT - 2508 142 5578 5577 5579 # SOLV-1716-TIP3-H1-HT SOLV-1716-TIP3-OH2-OT SOLV-1716-TIP3-H2-HT - 2509 142 5581 5580 5582 # SOLV-1717-TIP3-H1-HT SOLV-1717-TIP3-OH2-OT SOLV-1717-TIP3-H2-HT - 2510 142 5584 5583 5585 # SOLV-1718-TIP3-H1-HT SOLV-1718-TIP3-OH2-OT SOLV-1718-TIP3-H2-HT - 2511 142 5587 5586 5588 # SOLV-1719-TIP3-H1-HT SOLV-1719-TIP3-OH2-OT SOLV-1719-TIP3-H2-HT - 2512 142 5590 5589 5591 # SOLV-1720-TIP3-H1-HT SOLV-1720-TIP3-OH2-OT SOLV-1720-TIP3-H2-HT - 2513 142 5593 5592 5594 # SOLV-1721-TIP3-H1-HT SOLV-1721-TIP3-OH2-OT SOLV-1721-TIP3-H2-HT - 2514 142 5596 5595 5597 # SOLV-1722-TIP3-H1-HT SOLV-1722-TIP3-OH2-OT SOLV-1722-TIP3-H2-HT - 2515 142 5599 5598 5600 # SOLV-1723-TIP3-H1-HT SOLV-1723-TIP3-OH2-OT SOLV-1723-TIP3-H2-HT - 2516 142 5602 5601 5603 # SOLV-1724-TIP3-H1-HT SOLV-1724-TIP3-OH2-OT SOLV-1724-TIP3-H2-HT - 2517 142 5605 5604 5606 # SOLV-1725-TIP3-H1-HT SOLV-1725-TIP3-OH2-OT SOLV-1725-TIP3-H2-HT - 2518 142 5608 5607 5609 # SOLV-1726-TIP3-H1-HT SOLV-1726-TIP3-OH2-OT SOLV-1726-TIP3-H2-HT - 2519 142 5611 5610 5612 # SOLV-1727-TIP3-H1-HT SOLV-1727-TIP3-OH2-OT SOLV-1727-TIP3-H2-HT - 2520 142 5614 5613 5615 # SOLV-1728-TIP3-H1-HT SOLV-1728-TIP3-OH2-OT SOLV-1728-TIP3-H2-HT - 2521 142 5617 5616 5618 # SOLV-1729-TIP3-H1-HT SOLV-1729-TIP3-OH2-OT SOLV-1729-TIP3-H2-HT - 2522 142 5620 5619 5621 # SOLV-1730-TIP3-H1-HT SOLV-1730-TIP3-OH2-OT SOLV-1730-TIP3-H2-HT - 2523 142 5623 5622 5624 # SOLV-1731-TIP3-H1-HT SOLV-1731-TIP3-OH2-OT SOLV-1731-TIP3-H2-HT - 2524 142 5626 5625 5627 # SOLV-1732-TIP3-H1-HT SOLV-1732-TIP3-OH2-OT SOLV-1732-TIP3-H2-HT - 2525 142 5629 5628 5630 # SOLV-1733-TIP3-H1-HT SOLV-1733-TIP3-OH2-OT SOLV-1733-TIP3-H2-HT - 2526 142 5632 5631 5633 # SOLV-1734-TIP3-H1-HT SOLV-1734-TIP3-OH2-OT SOLV-1734-TIP3-H2-HT - 2527 142 5635 5634 5636 # SOLV-1735-TIP3-H1-HT SOLV-1735-TIP3-OH2-OT SOLV-1735-TIP3-H2-HT - 2528 142 5638 5637 5639 # SOLV-1736-TIP3-H1-HT SOLV-1736-TIP3-OH2-OT SOLV-1736-TIP3-H2-HT - 2529 142 5641 5640 5642 # SOLV-1737-TIP3-H1-HT SOLV-1737-TIP3-OH2-OT SOLV-1737-TIP3-H2-HT - 2530 142 5644 5643 5645 # SOLV-1738-TIP3-H1-HT SOLV-1738-TIP3-OH2-OT SOLV-1738-TIP3-H2-HT - 2531 142 5647 5646 5648 # SOLV-1739-TIP3-H1-HT SOLV-1739-TIP3-OH2-OT SOLV-1739-TIP3-H2-HT - 2532 142 5650 5649 5651 # SOLV-1740-TIP3-H1-HT SOLV-1740-TIP3-OH2-OT SOLV-1740-TIP3-H2-HT - 2533 142 5653 5652 5654 # SOLV-1741-TIP3-H1-HT SOLV-1741-TIP3-OH2-OT SOLV-1741-TIP3-H2-HT - 2534 142 5656 5655 5657 # SOLV-1742-TIP3-H1-HT SOLV-1742-TIP3-OH2-OT SOLV-1742-TIP3-H2-HT - 2535 142 5659 5658 5660 # SOLV-1743-TIP3-H1-HT SOLV-1743-TIP3-OH2-OT SOLV-1743-TIP3-H2-HT - 2536 142 5662 5661 5663 # SOLV-1744-TIP3-H1-HT SOLV-1744-TIP3-OH2-OT SOLV-1744-TIP3-H2-HT - 2537 142 5665 5664 5666 # SOLV-1745-TIP3-H1-HT SOLV-1745-TIP3-OH2-OT SOLV-1745-TIP3-H2-HT - 2538 142 5668 5667 5669 # SOLV-1746-TIP3-H1-HT SOLV-1746-TIP3-OH2-OT SOLV-1746-TIP3-H2-HT - 2539 142 5671 5670 5672 # SOLV-1747-TIP3-H1-HT SOLV-1747-TIP3-OH2-OT SOLV-1747-TIP3-H2-HT - 2540 142 5674 5673 5675 # SOLV-1748-TIP3-H1-HT SOLV-1748-TIP3-OH2-OT SOLV-1748-TIP3-H2-HT - 2541 142 5677 5676 5678 # SOLV-1749-TIP3-H1-HT SOLV-1749-TIP3-OH2-OT SOLV-1749-TIP3-H2-HT - 2542 142 5680 5679 5681 # SOLV-1750-TIP3-H1-HT SOLV-1750-TIP3-OH2-OT SOLV-1750-TIP3-H2-HT - 2543 142 5683 5682 5684 # SOLV-1751-TIP3-H1-HT SOLV-1751-TIP3-OH2-OT SOLV-1751-TIP3-H2-HT - 2544 142 5686 5685 5687 # SOLV-1752-TIP3-H1-HT SOLV-1752-TIP3-OH2-OT SOLV-1752-TIP3-H2-HT - 2545 142 5689 5688 5690 # SOLV-1753-TIP3-H1-HT SOLV-1753-TIP3-OH2-OT SOLV-1753-TIP3-H2-HT - 2546 142 5692 5691 5693 # SOLV-1754-TIP3-H1-HT SOLV-1754-TIP3-OH2-OT SOLV-1754-TIP3-H2-HT - 2547 142 5695 5694 5696 # SOLV-1755-TIP3-H1-HT SOLV-1755-TIP3-OH2-OT SOLV-1755-TIP3-H2-HT - 2548 142 5698 5697 5699 # SOLV-1756-TIP3-H1-HT SOLV-1756-TIP3-OH2-OT SOLV-1756-TIP3-H2-HT - 2549 142 5701 5700 5702 # SOLV-1757-TIP3-H1-HT SOLV-1757-TIP3-OH2-OT SOLV-1757-TIP3-H2-HT - 2550 142 5704 5703 5705 # SOLV-1758-TIP3-H1-HT SOLV-1758-TIP3-OH2-OT SOLV-1758-TIP3-H2-HT - 2551 142 5707 5706 5708 # SOLV-1759-TIP3-H1-HT SOLV-1759-TIP3-OH2-OT SOLV-1759-TIP3-H2-HT - 2552 142 5710 5709 5711 # SOLV-1760-TIP3-H1-HT SOLV-1760-TIP3-OH2-OT SOLV-1760-TIP3-H2-HT - 2553 142 5713 5712 5714 # SOLV-1761-TIP3-H1-HT SOLV-1761-TIP3-OH2-OT SOLV-1761-TIP3-H2-HT - 2554 142 5716 5715 5717 # SOLV-1762-TIP3-H1-HT SOLV-1762-TIP3-OH2-OT SOLV-1762-TIP3-H2-HT - 2555 142 5719 5718 5720 # SOLV-1763-TIP3-H1-HT SOLV-1763-TIP3-OH2-OT SOLV-1763-TIP3-H2-HT - 2556 142 5722 5721 5723 # SOLV-1764-TIP3-H1-HT SOLV-1764-TIP3-OH2-OT SOLV-1764-TIP3-H2-HT - 2557 142 5725 5724 5726 # SOLV-1765-TIP3-H1-HT SOLV-1765-TIP3-OH2-OT SOLV-1765-TIP3-H2-HT - 2558 142 5728 5727 5729 # SOLV-1766-TIP3-H1-HT SOLV-1766-TIP3-OH2-OT SOLV-1766-TIP3-H2-HT - 2559 142 5731 5730 5732 # SOLV-1767-TIP3-H1-HT SOLV-1767-TIP3-OH2-OT SOLV-1767-TIP3-H2-HT - 2560 142 5734 5733 5735 # SOLV-1768-TIP3-H1-HT SOLV-1768-TIP3-OH2-OT SOLV-1768-TIP3-H2-HT - 2561 142 5737 5736 5738 # SOLV-1769-TIP3-H1-HT SOLV-1769-TIP3-OH2-OT SOLV-1769-TIP3-H2-HT - 2562 142 5740 5739 5741 # SOLV-1770-TIP3-H1-HT SOLV-1770-TIP3-OH2-OT SOLV-1770-TIP3-H2-HT - 2563 142 5743 5742 5744 # SOLV-1771-TIP3-H1-HT SOLV-1771-TIP3-OH2-OT SOLV-1771-TIP3-H2-HT - 2564 142 5746 5745 5747 # SOLV-1772-TIP3-H1-HT SOLV-1772-TIP3-OH2-OT SOLV-1772-TIP3-H2-HT - 2565 142 5749 5748 5750 # SOLV-1773-TIP3-H1-HT SOLV-1773-TIP3-OH2-OT SOLV-1773-TIP3-H2-HT - 2566 142 5752 5751 5753 # SOLV-1774-TIP3-H1-HT SOLV-1774-TIP3-OH2-OT SOLV-1774-TIP3-H2-HT - 2567 142 5755 5754 5756 # SOLV-1775-TIP3-H1-HT SOLV-1775-TIP3-OH2-OT SOLV-1775-TIP3-H2-HT - 2568 142 5758 5757 5759 # SOLV-1776-TIP3-H1-HT SOLV-1776-TIP3-OH2-OT SOLV-1776-TIP3-H2-HT - 2569 142 5761 5760 5762 # SOLV-1777-TIP3-H1-HT SOLV-1777-TIP3-OH2-OT SOLV-1777-TIP3-H2-HT - 2570 142 5764 5763 5765 # SOLV-1778-TIP3-H1-HT SOLV-1778-TIP3-OH2-OT SOLV-1778-TIP3-H2-HT - 2571 142 5767 5766 5768 # SOLV-1779-TIP3-H1-HT SOLV-1779-TIP3-OH2-OT SOLV-1779-TIP3-H2-HT - 2572 142 5770 5769 5771 # SOLV-1780-TIP3-H1-HT SOLV-1780-TIP3-OH2-OT SOLV-1780-TIP3-H2-HT - 2573 142 5773 5772 5774 # SOLV-1781-TIP3-H1-HT SOLV-1781-TIP3-OH2-OT SOLV-1781-TIP3-H2-HT - 2574 142 5776 5775 5777 # SOLV-1782-TIP3-H1-HT SOLV-1782-TIP3-OH2-OT SOLV-1782-TIP3-H2-HT - 2575 142 5779 5778 5780 # SOLV-1783-TIP3-H1-HT SOLV-1783-TIP3-OH2-OT SOLV-1783-TIP3-H2-HT - 2576 142 5782 5781 5783 # SOLV-1784-TIP3-H1-HT SOLV-1784-TIP3-OH2-OT SOLV-1784-TIP3-H2-HT - 2577 142 5785 5784 5786 # SOLV-1785-TIP3-H1-HT SOLV-1785-TIP3-OH2-OT SOLV-1785-TIP3-H2-HT - 2578 142 5788 5787 5789 # SOLV-1786-TIP3-H1-HT SOLV-1786-TIP3-OH2-OT SOLV-1786-TIP3-H2-HT - 2579 142 5791 5790 5792 # SOLV-1787-TIP3-H1-HT SOLV-1787-TIP3-OH2-OT SOLV-1787-TIP3-H2-HT - 2580 142 5794 5793 5795 # SOLV-1788-TIP3-H1-HT SOLV-1788-TIP3-OH2-OT SOLV-1788-TIP3-H2-HT - 2581 142 5797 5796 5798 # SOLV-1789-TIP3-H1-HT SOLV-1789-TIP3-OH2-OT SOLV-1789-TIP3-H2-HT - 2582 142 5800 5799 5801 # SOLV-1790-TIP3-H1-HT SOLV-1790-TIP3-OH2-OT SOLV-1790-TIP3-H2-HT - 2583 142 5803 5802 5804 # SOLV-1791-TIP3-H1-HT SOLV-1791-TIP3-OH2-OT SOLV-1791-TIP3-H2-HT - 2584 142 5806 5805 5807 # SOLV-1792-TIP3-H1-HT SOLV-1792-TIP3-OH2-OT SOLV-1792-TIP3-H2-HT - 2585 142 5809 5808 5810 # SOLV-1793-TIP3-H1-HT SOLV-1793-TIP3-OH2-OT SOLV-1793-TIP3-H2-HT - 2586 142 5812 5811 5813 # SOLV-1794-TIP3-H1-HT SOLV-1794-TIP3-OH2-OT SOLV-1794-TIP3-H2-HT - 2587 142 5815 5814 5816 # SOLV-1795-TIP3-H1-HT SOLV-1795-TIP3-OH2-OT SOLV-1795-TIP3-H2-HT - 2588 142 5818 5817 5819 # SOLV-1796-TIP3-H1-HT SOLV-1796-TIP3-OH2-OT SOLV-1796-TIP3-H2-HT - 2589 142 5821 5820 5822 # SOLV-1797-TIP3-H1-HT SOLV-1797-TIP3-OH2-OT SOLV-1797-TIP3-H2-HT - 2590 142 5824 5823 5825 # SOLV-1798-TIP3-H1-HT SOLV-1798-TIP3-OH2-OT SOLV-1798-TIP3-H2-HT - 2591 142 5827 5826 5828 # SOLV-1799-TIP3-H1-HT SOLV-1799-TIP3-OH2-OT SOLV-1799-TIP3-H2-HT - 2592 142 5830 5829 5831 # SOLV-1800-TIP3-H1-HT SOLV-1800-TIP3-OH2-OT SOLV-1800-TIP3-H2-HT - 2593 142 5833 5832 5834 # SOLV-1801-TIP3-H1-HT SOLV-1801-TIP3-OH2-OT SOLV-1801-TIP3-H2-HT - 2594 142 5836 5835 5837 # SOLV-1802-TIP3-H1-HT SOLV-1802-TIP3-OH2-OT SOLV-1802-TIP3-H2-HT - 2595 142 5839 5838 5840 # SOLV-1803-TIP3-H1-HT SOLV-1803-TIP3-OH2-OT SOLV-1803-TIP3-H2-HT - 2596 142 5842 5841 5843 # SOLV-1804-TIP3-H1-HT SOLV-1804-TIP3-OH2-OT SOLV-1804-TIP3-H2-HT - 2597 142 5845 5844 5846 # SOLV-1805-TIP3-H1-HT SOLV-1805-TIP3-OH2-OT SOLV-1805-TIP3-H2-HT - 2598 142 5848 5847 5849 # SOLV-1806-TIP3-H1-HT SOLV-1806-TIP3-OH2-OT SOLV-1806-TIP3-H2-HT - 2599 142 5851 5850 5852 # SOLV-1807-TIP3-H1-HT SOLV-1807-TIP3-OH2-OT SOLV-1807-TIP3-H2-HT - 2600 142 5854 5853 5855 # SOLV-1808-TIP3-H1-HT SOLV-1808-TIP3-OH2-OT SOLV-1808-TIP3-H2-HT - 2601 142 5857 5856 5858 # SOLV-1809-TIP3-H1-HT SOLV-1809-TIP3-OH2-OT SOLV-1809-TIP3-H2-HT - 2602 142 5860 5859 5861 # SOLV-1810-TIP3-H1-HT SOLV-1810-TIP3-OH2-OT SOLV-1810-TIP3-H2-HT - 2603 142 5863 5862 5864 # SOLV-1811-TIP3-H1-HT SOLV-1811-TIP3-OH2-OT SOLV-1811-TIP3-H2-HT - 2604 142 5866 5865 5867 # SOLV-1812-TIP3-H1-HT SOLV-1812-TIP3-OH2-OT SOLV-1812-TIP3-H2-HT - 2605 142 5869 5868 5870 # SOLV-1813-TIP3-H1-HT SOLV-1813-TIP3-OH2-OT SOLV-1813-TIP3-H2-HT - 2606 142 5872 5871 5873 # SOLV-1814-TIP3-H1-HT SOLV-1814-TIP3-OH2-OT SOLV-1814-TIP3-H2-HT - 2607 142 5875 5874 5876 # SOLV-1815-TIP3-H1-HT SOLV-1815-TIP3-OH2-OT SOLV-1815-TIP3-H2-HT - 2608 142 5878 5877 5879 # SOLV-1816-TIP3-H1-HT SOLV-1816-TIP3-OH2-OT SOLV-1816-TIP3-H2-HT - 2609 142 5881 5880 5882 # SOLV-1817-TIP3-H1-HT SOLV-1817-TIP3-OH2-OT SOLV-1817-TIP3-H2-HT - 2610 142 5884 5883 5885 # SOLV-1818-TIP3-H1-HT SOLV-1818-TIP3-OH2-OT SOLV-1818-TIP3-H2-HT - 2611 142 5887 5886 5888 # SOLV-1819-TIP3-H1-HT SOLV-1819-TIP3-OH2-OT SOLV-1819-TIP3-H2-HT - 2612 142 5890 5889 5891 # SOLV-1820-TIP3-H1-HT SOLV-1820-TIP3-OH2-OT SOLV-1820-TIP3-H2-HT - 2613 142 5893 5892 5894 # SOLV-1821-TIP3-H1-HT SOLV-1821-TIP3-OH2-OT SOLV-1821-TIP3-H2-HT - 2614 142 5896 5895 5897 # SOLV-1822-TIP3-H1-HT SOLV-1822-TIP3-OH2-OT SOLV-1822-TIP3-H2-HT - 2615 142 5899 5898 5900 # SOLV-1823-TIP3-H1-HT SOLV-1823-TIP3-OH2-OT SOLV-1823-TIP3-H2-HT - 2616 142 5902 5901 5903 # SOLV-1824-TIP3-H1-HT SOLV-1824-TIP3-OH2-OT SOLV-1824-TIP3-H2-HT - 2617 142 5905 5904 5906 # SOLV-1825-TIP3-H1-HT SOLV-1825-TIP3-OH2-OT SOLV-1825-TIP3-H2-HT - 2618 142 5908 5907 5909 # SOLV-1826-TIP3-H1-HT SOLV-1826-TIP3-OH2-OT SOLV-1826-TIP3-H2-HT - 2619 142 5911 5910 5912 # SOLV-1827-TIP3-H1-HT SOLV-1827-TIP3-OH2-OT SOLV-1827-TIP3-H2-HT - 2620 142 5914 5913 5915 # SOLV-1828-TIP3-H1-HT SOLV-1828-TIP3-OH2-OT SOLV-1828-TIP3-H2-HT - 2621 142 5917 5916 5918 # SOLV-1829-TIP3-H1-HT SOLV-1829-TIP3-OH2-OT SOLV-1829-TIP3-H2-HT - 2622 142 5920 5919 5921 # SOLV-1830-TIP3-H1-HT SOLV-1830-TIP3-OH2-OT SOLV-1830-TIP3-H2-HT - 2623 142 5923 5922 5924 # SOLV-1831-TIP3-H1-HT SOLV-1831-TIP3-OH2-OT SOLV-1831-TIP3-H2-HT - 2624 142 5926 5925 5927 # SOLV-1832-TIP3-H1-HT SOLV-1832-TIP3-OH2-OT SOLV-1832-TIP3-H2-HT - 2625 142 5929 5928 5930 # SOLV-1833-TIP3-H1-HT SOLV-1833-TIP3-OH2-OT SOLV-1833-TIP3-H2-HT - 2626 142 5932 5931 5933 # SOLV-1834-TIP3-H1-HT SOLV-1834-TIP3-OH2-OT SOLV-1834-TIP3-H2-HT - 2627 142 5935 5934 5936 # SOLV-1835-TIP3-H1-HT SOLV-1835-TIP3-OH2-OT SOLV-1835-TIP3-H2-HT - 2628 142 5938 5937 5939 # SOLV-1836-TIP3-H1-HT SOLV-1836-TIP3-OH2-OT SOLV-1836-TIP3-H2-HT - 2629 142 5941 5940 5942 # SOLV-1837-TIP3-H1-HT SOLV-1837-TIP3-OH2-OT SOLV-1837-TIP3-H2-HT - 2630 142 5944 5943 5945 # SOLV-1838-TIP3-H1-HT SOLV-1838-TIP3-OH2-OT SOLV-1838-TIP3-H2-HT - 2631 142 5947 5946 5948 # SOLV-1839-TIP3-H1-HT SOLV-1839-TIP3-OH2-OT SOLV-1839-TIP3-H2-HT - 2632 142 5950 5949 5951 # SOLV-1840-TIP3-H1-HT SOLV-1840-TIP3-OH2-OT SOLV-1840-TIP3-H2-HT - 2633 142 5953 5952 5954 # SOLV-1841-TIP3-H1-HT SOLV-1841-TIP3-OH2-OT SOLV-1841-TIP3-H2-HT - 2634 142 5956 5955 5957 # SOLV-1842-TIP3-H1-HT SOLV-1842-TIP3-OH2-OT SOLV-1842-TIP3-H2-HT - 2635 142 5959 5958 5960 # SOLV-1843-TIP3-H1-HT SOLV-1843-TIP3-OH2-OT SOLV-1843-TIP3-H2-HT - 2636 142 5962 5961 5963 # SOLV-1844-TIP3-H1-HT SOLV-1844-TIP3-OH2-OT SOLV-1844-TIP3-H2-HT - 2637 142 5965 5964 5966 # SOLV-1845-TIP3-H1-HT SOLV-1845-TIP3-OH2-OT SOLV-1845-TIP3-H2-HT - 2638 142 5968 5967 5969 # SOLV-1846-TIP3-H1-HT SOLV-1846-TIP3-OH2-OT SOLV-1846-TIP3-H2-HT - 2639 142 5971 5970 5972 # SOLV-1847-TIP3-H1-HT SOLV-1847-TIP3-OH2-OT SOLV-1847-TIP3-H2-HT - 2640 142 5974 5973 5975 # SOLV-1848-TIP3-H1-HT SOLV-1848-TIP3-OH2-OT SOLV-1848-TIP3-H2-HT - 2641 142 5977 5976 5978 # SOLV-1849-TIP3-H1-HT SOLV-1849-TIP3-OH2-OT SOLV-1849-TIP3-H2-HT - 2642 142 5980 5979 5981 # SOLV-1850-TIP3-H1-HT SOLV-1850-TIP3-OH2-OT SOLV-1850-TIP3-H2-HT - 2643 142 5983 5982 5984 # SOLV-1851-TIP3-H1-HT SOLV-1851-TIP3-OH2-OT SOLV-1851-TIP3-H2-HT - 2644 142 5986 5985 5987 # SOLV-1852-TIP3-H1-HT SOLV-1852-TIP3-OH2-OT SOLV-1852-TIP3-H2-HT - 2645 142 5989 5988 5990 # SOLV-1853-TIP3-H1-HT SOLV-1853-TIP3-OH2-OT SOLV-1853-TIP3-H2-HT - 2646 142 5992 5991 5993 # SOLV-1854-TIP3-H1-HT SOLV-1854-TIP3-OH2-OT SOLV-1854-TIP3-H2-HT - 2647 142 5995 5994 5996 # SOLV-1855-TIP3-H1-HT SOLV-1855-TIP3-OH2-OT SOLV-1855-TIP3-H2-HT - 2648 142 5998 5997 5999 # SOLV-1856-TIP3-H1-HT SOLV-1856-TIP3-OH2-OT SOLV-1856-TIP3-H2-HT - 2649 142 6001 6000 6002 # SOLV-1857-TIP3-H1-HT SOLV-1857-TIP3-OH2-OT SOLV-1857-TIP3-H2-HT - 2650 142 6004 6003 6005 # SOLV-1858-TIP3-H1-HT SOLV-1858-TIP3-OH2-OT SOLV-1858-TIP3-H2-HT - 2651 142 6007 6006 6008 # SOLV-1859-TIP3-H1-HT SOLV-1859-TIP3-OH2-OT SOLV-1859-TIP3-H2-HT - 2652 142 6010 6009 6011 # SOLV-1860-TIP3-H1-HT SOLV-1860-TIP3-OH2-OT SOLV-1860-TIP3-H2-HT - 2653 142 6013 6012 6014 # SOLV-1861-TIP3-H1-HT SOLV-1861-TIP3-OH2-OT SOLV-1861-TIP3-H2-HT - 2654 142 6016 6015 6017 # SOLV-1862-TIP3-H1-HT SOLV-1862-TIP3-OH2-OT SOLV-1862-TIP3-H2-HT - 2655 142 6019 6018 6020 # SOLV-1863-TIP3-H1-HT SOLV-1863-TIP3-OH2-OT SOLV-1863-TIP3-H2-HT - 2656 142 6022 6021 6023 # SOLV-1864-TIP3-H1-HT SOLV-1864-TIP3-OH2-OT SOLV-1864-TIP3-H2-HT - 2657 142 6025 6024 6026 # SOLV-1865-TIP3-H1-HT SOLV-1865-TIP3-OH2-OT SOLV-1865-TIP3-H2-HT - 2658 142 6028 6027 6029 # SOLV-1866-TIP3-H1-HT SOLV-1866-TIP3-OH2-OT SOLV-1866-TIP3-H2-HT - 2659 142 6031 6030 6032 # SOLV-1867-TIP3-H1-HT SOLV-1867-TIP3-OH2-OT SOLV-1867-TIP3-H2-HT - 2660 142 6034 6033 6035 # SOLV-1868-TIP3-H1-HT SOLV-1868-TIP3-OH2-OT SOLV-1868-TIP3-H2-HT - 2661 142 6037 6036 6038 # SOLV-1869-TIP3-H1-HT SOLV-1869-TIP3-OH2-OT SOLV-1869-TIP3-H2-HT - 2662 142 6040 6039 6041 # SOLV-1870-TIP3-H1-HT SOLV-1870-TIP3-OH2-OT SOLV-1870-TIP3-H2-HT - 2663 142 6043 6042 6044 # SOLV-1871-TIP3-H1-HT SOLV-1871-TIP3-OH2-OT SOLV-1871-TIP3-H2-HT - 2664 142 6046 6045 6047 # SOLV-1872-TIP3-H1-HT SOLV-1872-TIP3-OH2-OT SOLV-1872-TIP3-H2-HT - 2665 142 6049 6048 6050 # SOLV-1873-TIP3-H1-HT SOLV-1873-TIP3-OH2-OT SOLV-1873-TIP3-H2-HT - 2666 142 6052 6051 6053 # SOLV-1874-TIP3-H1-HT SOLV-1874-TIP3-OH2-OT SOLV-1874-TIP3-H2-HT - 2667 142 6055 6054 6056 # SOLV-1875-TIP3-H1-HT SOLV-1875-TIP3-OH2-OT SOLV-1875-TIP3-H2-HT - 2668 142 6058 6057 6059 # SOLV-1876-TIP3-H1-HT SOLV-1876-TIP3-OH2-OT SOLV-1876-TIP3-H2-HT - 2669 142 6061 6060 6062 # SOLV-1877-TIP3-H1-HT SOLV-1877-TIP3-OH2-OT SOLV-1877-TIP3-H2-HT - 2670 142 6064 6063 6065 # SOLV-1878-TIP3-H1-HT SOLV-1878-TIP3-OH2-OT SOLV-1878-TIP3-H2-HT - 2671 142 6067 6066 6068 # SOLV-1879-TIP3-H1-HT SOLV-1879-TIP3-OH2-OT SOLV-1879-TIP3-H2-HT - 2672 142 6070 6069 6071 # SOLV-1880-TIP3-H1-HT SOLV-1880-TIP3-OH2-OT SOLV-1880-TIP3-H2-HT - 2673 142 6073 6072 6074 # SOLV-1881-TIP3-H1-HT SOLV-1881-TIP3-OH2-OT SOLV-1881-TIP3-H2-HT - 2674 142 6076 6075 6077 # SOLV-1882-TIP3-H1-HT SOLV-1882-TIP3-OH2-OT SOLV-1882-TIP3-H2-HT - 2675 142 6079 6078 6080 # SOLV-1883-TIP3-H1-HT SOLV-1883-TIP3-OH2-OT SOLV-1883-TIP3-H2-HT - 2676 142 6082 6081 6083 # SOLV-1884-TIP3-H1-HT SOLV-1884-TIP3-OH2-OT SOLV-1884-TIP3-H2-HT - 2677 142 6085 6084 6086 # SOLV-1885-TIP3-H1-HT SOLV-1885-TIP3-OH2-OT SOLV-1885-TIP3-H2-HT - 2678 142 6088 6087 6089 # SOLV-1886-TIP3-H1-HT SOLV-1886-TIP3-OH2-OT SOLV-1886-TIP3-H2-HT - 2679 142 6091 6090 6092 # SOLV-1887-TIP3-H1-HT SOLV-1887-TIP3-OH2-OT SOLV-1887-TIP3-H2-HT - 2680 142 6094 6093 6095 # SOLV-1888-TIP3-H1-HT SOLV-1888-TIP3-OH2-OT SOLV-1888-TIP3-H2-HT - 2681 142 6097 6096 6098 # SOLV-1889-TIP3-H1-HT SOLV-1889-TIP3-OH2-OT SOLV-1889-TIP3-H2-HT - 2682 142 6100 6099 6101 # SOLV-1890-TIP3-H1-HT SOLV-1890-TIP3-OH2-OT SOLV-1890-TIP3-H2-HT - 2683 142 6103 6102 6104 # SOLV-1891-TIP3-H1-HT SOLV-1891-TIP3-OH2-OT SOLV-1891-TIP3-H2-HT - 2684 142 6106 6105 6107 # SOLV-1892-TIP3-H1-HT SOLV-1892-TIP3-OH2-OT SOLV-1892-TIP3-H2-HT - 2685 142 6109 6108 6110 # SOLV-1893-TIP3-H1-HT SOLV-1893-TIP3-OH2-OT SOLV-1893-TIP3-H2-HT - 2686 142 6112 6111 6113 # SOLV-1894-TIP3-H1-HT SOLV-1894-TIP3-OH2-OT SOLV-1894-TIP3-H2-HT - 2687 142 6115 6114 6116 # SOLV-1895-TIP3-H1-HT SOLV-1895-TIP3-OH2-OT SOLV-1895-TIP3-H2-HT - 2688 142 6118 6117 6119 # SOLV-1896-TIP3-H1-HT SOLV-1896-TIP3-OH2-OT SOLV-1896-TIP3-H2-HT - 2689 142 6121 6120 6122 # SOLV-1897-TIP3-H1-HT SOLV-1897-TIP3-OH2-OT SOLV-1897-TIP3-H2-HT - 2690 142 6124 6123 6125 # SOLV-1898-TIP3-H1-HT SOLV-1898-TIP3-OH2-OT SOLV-1898-TIP3-H2-HT - 2691 142 6127 6126 6128 # SOLV-1899-TIP3-H1-HT SOLV-1899-TIP3-OH2-OT SOLV-1899-TIP3-H2-HT - 2692 142 6130 6129 6131 # SOLV-1900-TIP3-H1-HT SOLV-1900-TIP3-OH2-OT SOLV-1900-TIP3-H2-HT - 2693 142 6133 6132 6134 # SOLV-1901-TIP3-H1-HT SOLV-1901-TIP3-OH2-OT SOLV-1901-TIP3-H2-HT - 2694 142 6136 6135 6137 # SOLV-1902-TIP3-H1-HT SOLV-1902-TIP3-OH2-OT SOLV-1902-TIP3-H2-HT - 2695 142 6139 6138 6140 # SOLV-1903-TIP3-H1-HT SOLV-1903-TIP3-OH2-OT SOLV-1903-TIP3-H2-HT - 2696 142 6142 6141 6143 # SOLV-1904-TIP3-H1-HT SOLV-1904-TIP3-OH2-OT SOLV-1904-TIP3-H2-HT - 2697 142 6145 6144 6146 # SOLV-1905-TIP3-H1-HT SOLV-1905-TIP3-OH2-OT SOLV-1905-TIP3-H2-HT - 2698 142 6148 6147 6149 # SOLV-1906-TIP3-H1-HT SOLV-1906-TIP3-OH2-OT SOLV-1906-TIP3-H2-HT - 2699 142 6151 6150 6152 # SOLV-1907-TIP3-H1-HT SOLV-1907-TIP3-OH2-OT SOLV-1907-TIP3-H2-HT - 2700 142 6154 6153 6155 # SOLV-1908-TIP3-H1-HT SOLV-1908-TIP3-OH2-OT SOLV-1908-TIP3-H2-HT - 2701 142 6157 6156 6158 # SOLV-1909-TIP3-H1-HT SOLV-1909-TIP3-OH2-OT SOLV-1909-TIP3-H2-HT - 2702 142 6160 6159 6161 # SOLV-1910-TIP3-H1-HT SOLV-1910-TIP3-OH2-OT SOLV-1910-TIP3-H2-HT - 2703 142 6163 6162 6164 # SOLV-1911-TIP3-H1-HT SOLV-1911-TIP3-OH2-OT SOLV-1911-TIP3-H2-HT - 2704 142 6166 6165 6167 # SOLV-1912-TIP3-H1-HT SOLV-1912-TIP3-OH2-OT SOLV-1912-TIP3-H2-HT - 2705 142 6169 6168 6170 # SOLV-1913-TIP3-H1-HT SOLV-1913-TIP3-OH2-OT SOLV-1913-TIP3-H2-HT - 2706 142 6172 6171 6173 # SOLV-1914-TIP3-H1-HT SOLV-1914-TIP3-OH2-OT SOLV-1914-TIP3-H2-HT - 2707 142 6175 6174 6176 # SOLV-1915-TIP3-H1-HT SOLV-1915-TIP3-OH2-OT SOLV-1915-TIP3-H2-HT - 2708 142 6178 6177 6179 # SOLV-1916-TIP3-H1-HT SOLV-1916-TIP3-OH2-OT SOLV-1916-TIP3-H2-HT - 2709 142 6181 6180 6182 # SOLV-1917-TIP3-H1-HT SOLV-1917-TIP3-OH2-OT SOLV-1917-TIP3-H2-HT - 2710 142 6184 6183 6185 # SOLV-1918-TIP3-H1-HT SOLV-1918-TIP3-OH2-OT SOLV-1918-TIP3-H2-HT - 2711 142 6187 6186 6188 # SOLV-1919-TIP3-H1-HT SOLV-1919-TIP3-OH2-OT SOLV-1919-TIP3-H2-HT - 2712 142 6190 6189 6191 # SOLV-1920-TIP3-H1-HT SOLV-1920-TIP3-OH2-OT SOLV-1920-TIP3-H2-HT - 2713 142 6193 6192 6194 # SOLV-1921-TIP3-H1-HT SOLV-1921-TIP3-OH2-OT SOLV-1921-TIP3-H2-HT - 2714 142 6196 6195 6197 # SOLV-1922-TIP3-H1-HT SOLV-1922-TIP3-OH2-OT SOLV-1922-TIP3-H2-HT - 2715 142 6199 6198 6200 # SOLV-1923-TIP3-H1-HT SOLV-1923-TIP3-OH2-OT SOLV-1923-TIP3-H2-HT - 2716 142 6202 6201 6203 # SOLV-1924-TIP3-H1-HT SOLV-1924-TIP3-OH2-OT SOLV-1924-TIP3-H2-HT - 2717 142 6205 6204 6206 # SOLV-1925-TIP3-H1-HT SOLV-1925-TIP3-OH2-OT SOLV-1925-TIP3-H2-HT - 2718 142 6208 6207 6209 # SOLV-1926-TIP3-H1-HT SOLV-1926-TIP3-OH2-OT SOLV-1926-TIP3-H2-HT - 2719 142 6211 6210 6212 # SOLV-1927-TIP3-H1-HT SOLV-1927-TIP3-OH2-OT SOLV-1927-TIP3-H2-HT - 2720 142 6214 6213 6215 # SOLV-1928-TIP3-H1-HT SOLV-1928-TIP3-OH2-OT SOLV-1928-TIP3-H2-HT - 2721 142 6217 6216 6218 # SOLV-1929-TIP3-H1-HT SOLV-1929-TIP3-OH2-OT SOLV-1929-TIP3-H2-HT - 2722 142 6220 6219 6221 # SOLV-1930-TIP3-H1-HT SOLV-1930-TIP3-OH2-OT SOLV-1930-TIP3-H2-HT - 2723 142 6223 6222 6224 # SOLV-1931-TIP3-H1-HT SOLV-1931-TIP3-OH2-OT SOLV-1931-TIP3-H2-HT - 2724 142 6226 6225 6227 # SOLV-1932-TIP3-H1-HT SOLV-1932-TIP3-OH2-OT SOLV-1932-TIP3-H2-HT - 2725 142 6229 6228 6230 # SOLV-1933-TIP3-H1-HT SOLV-1933-TIP3-OH2-OT SOLV-1933-TIP3-H2-HT - 2726 142 6232 6231 6233 # SOLV-1934-TIP3-H1-HT SOLV-1934-TIP3-OH2-OT SOLV-1934-TIP3-H2-HT - 2727 142 6235 6234 6236 # SOLV-1935-TIP3-H1-HT SOLV-1935-TIP3-OH2-OT SOLV-1935-TIP3-H2-HT - 2728 142 6238 6237 6239 # SOLV-1936-TIP3-H1-HT SOLV-1936-TIP3-OH2-OT SOLV-1936-TIP3-H2-HT - 2729 142 6241 6240 6242 # SOLV-1937-TIP3-H1-HT SOLV-1937-TIP3-OH2-OT SOLV-1937-TIP3-H2-HT - 2730 142 6244 6243 6245 # SOLV-1938-TIP3-H1-HT SOLV-1938-TIP3-OH2-OT SOLV-1938-TIP3-H2-HT - 2731 142 6247 6246 6248 # SOLV-1939-TIP3-H1-HT SOLV-1939-TIP3-OH2-OT SOLV-1939-TIP3-H2-HT - 2732 142 6250 6249 6251 # SOLV-1940-TIP3-H1-HT SOLV-1940-TIP3-OH2-OT SOLV-1940-TIP3-H2-HT - 2733 142 6253 6252 6254 # SOLV-1941-TIP3-H1-HT SOLV-1941-TIP3-OH2-OT SOLV-1941-TIP3-H2-HT - 2734 142 6256 6255 6257 # SOLV-1942-TIP3-H1-HT SOLV-1942-TIP3-OH2-OT SOLV-1942-TIP3-H2-HT - 2735 142 6259 6258 6260 # SOLV-1943-TIP3-H1-HT SOLV-1943-TIP3-OH2-OT SOLV-1943-TIP3-H2-HT - 2736 142 6262 6261 6263 # SOLV-1944-TIP3-H1-HT SOLV-1944-TIP3-OH2-OT SOLV-1944-TIP3-H2-HT - 2737 142 6265 6264 6266 # SOLV-1945-TIP3-H1-HT SOLV-1945-TIP3-OH2-OT SOLV-1945-TIP3-H2-HT - 2738 142 6268 6267 6269 # SOLV-1946-TIP3-H1-HT SOLV-1946-TIP3-OH2-OT SOLV-1946-TIP3-H2-HT - 2739 142 6271 6270 6272 # SOLV-1947-TIP3-H1-HT SOLV-1947-TIP3-OH2-OT SOLV-1947-TIP3-H2-HT - 2740 142 6274 6273 6275 # SOLV-1948-TIP3-H1-HT SOLV-1948-TIP3-OH2-OT SOLV-1948-TIP3-H2-HT - 2741 142 6277 6276 6278 # SOLV-1949-TIP3-H1-HT SOLV-1949-TIP3-OH2-OT SOLV-1949-TIP3-H2-HT - 2742 142 6280 6279 6281 # SOLV-1950-TIP3-H1-HT SOLV-1950-TIP3-OH2-OT SOLV-1950-TIP3-H2-HT - 2743 142 6283 6282 6284 # SOLV-1951-TIP3-H1-HT SOLV-1951-TIP3-OH2-OT SOLV-1951-TIP3-H2-HT - 2744 142 6286 6285 6287 # SOLV-1952-TIP3-H1-HT SOLV-1952-TIP3-OH2-OT SOLV-1952-TIP3-H2-HT - 2745 142 6289 6288 6290 # SOLV-1953-TIP3-H1-HT SOLV-1953-TIP3-OH2-OT SOLV-1953-TIP3-H2-HT - 2746 142 6292 6291 6293 # SOLV-1954-TIP3-H1-HT SOLV-1954-TIP3-OH2-OT SOLV-1954-TIP3-H2-HT - 2747 142 6295 6294 6296 # SOLV-1955-TIP3-H1-HT SOLV-1955-TIP3-OH2-OT SOLV-1955-TIP3-H2-HT - 2748 142 6298 6297 6299 # SOLV-1956-TIP3-H1-HT SOLV-1956-TIP3-OH2-OT SOLV-1956-TIP3-H2-HT - 2749 142 6301 6300 6302 # SOLV-1957-TIP3-H1-HT SOLV-1957-TIP3-OH2-OT SOLV-1957-TIP3-H2-HT - 2750 142 6304 6303 6305 # SOLV-1958-TIP3-H1-HT SOLV-1958-TIP3-OH2-OT SOLV-1958-TIP3-H2-HT - 2751 142 6307 6306 6308 # SOLV-1959-TIP3-H1-HT SOLV-1959-TIP3-OH2-OT SOLV-1959-TIP3-H2-HT - 2752 142 6310 6309 6311 # SOLV-1960-TIP3-H1-HT SOLV-1960-TIP3-OH2-OT SOLV-1960-TIP3-H2-HT - 2753 142 6313 6312 6314 # SOLV-1961-TIP3-H1-HT SOLV-1961-TIP3-OH2-OT SOLV-1961-TIP3-H2-HT - 2754 142 6316 6315 6317 # SOLV-1962-TIP3-H1-HT SOLV-1962-TIP3-OH2-OT SOLV-1962-TIP3-H2-HT - 2755 142 6319 6318 6320 # SOLV-1963-TIP3-H1-HT SOLV-1963-TIP3-OH2-OT SOLV-1963-TIP3-H2-HT - 2756 142 6322 6321 6323 # SOLV-1964-TIP3-H1-HT SOLV-1964-TIP3-OH2-OT SOLV-1964-TIP3-H2-HT - 2757 142 6325 6324 6326 # SOLV-1965-TIP3-H1-HT SOLV-1965-TIP3-OH2-OT SOLV-1965-TIP3-H2-HT - 2758 142 6328 6327 6329 # SOLV-1966-TIP3-H1-HT SOLV-1966-TIP3-OH2-OT SOLV-1966-TIP3-H2-HT - 2759 142 6331 6330 6332 # SOLV-1967-TIP3-H1-HT SOLV-1967-TIP3-OH2-OT SOLV-1967-TIP3-H2-HT - 2760 142 6334 6333 6335 # SOLV-1968-TIP3-H1-HT SOLV-1968-TIP3-OH2-OT SOLV-1968-TIP3-H2-HT - 2761 142 6337 6336 6338 # SOLV-1969-TIP3-H1-HT SOLV-1969-TIP3-OH2-OT SOLV-1969-TIP3-H2-HT - 2762 142 6340 6339 6341 # SOLV-1970-TIP3-H1-HT SOLV-1970-TIP3-OH2-OT SOLV-1970-TIP3-H2-HT - 2763 142 6343 6342 6344 # SOLV-1971-TIP3-H1-HT SOLV-1971-TIP3-OH2-OT SOLV-1971-TIP3-H2-HT - 2764 142 6346 6345 6347 # SOLV-1972-TIP3-H1-HT SOLV-1972-TIP3-OH2-OT SOLV-1972-TIP3-H2-HT - 2765 142 6349 6348 6350 # SOLV-1973-TIP3-H1-HT SOLV-1973-TIP3-OH2-OT SOLV-1973-TIP3-H2-HT - 2766 142 6352 6351 6353 # SOLV-1974-TIP3-H1-HT SOLV-1974-TIP3-OH2-OT SOLV-1974-TIP3-H2-HT - 2767 142 6355 6354 6356 # SOLV-1975-TIP3-H1-HT SOLV-1975-TIP3-OH2-OT SOLV-1975-TIP3-H2-HT - 2768 142 6358 6357 6359 # SOLV-1976-TIP3-H1-HT SOLV-1976-TIP3-OH2-OT SOLV-1976-TIP3-H2-HT - 2769 142 6361 6360 6362 # SOLV-1977-TIP3-H1-HT SOLV-1977-TIP3-OH2-OT SOLV-1977-TIP3-H2-HT - 2770 142 6364 6363 6365 # SOLV-1978-TIP3-H1-HT SOLV-1978-TIP3-OH2-OT SOLV-1978-TIP3-H2-HT - 2771 142 6367 6366 6368 # SOLV-1979-TIP3-H1-HT SOLV-1979-TIP3-OH2-OT SOLV-1979-TIP3-H2-HT - 2772 142 6370 6369 6371 # SOLV-1980-TIP3-H1-HT SOLV-1980-TIP3-OH2-OT SOLV-1980-TIP3-H2-HT - 2773 142 6373 6372 6374 # SOLV-1981-TIP3-H1-HT SOLV-1981-TIP3-OH2-OT SOLV-1981-TIP3-H2-HT - 2774 142 6376 6375 6377 # SOLV-1982-TIP3-H1-HT SOLV-1982-TIP3-OH2-OT SOLV-1982-TIP3-H2-HT - 2775 142 6379 6378 6380 # SOLV-1983-TIP3-H1-HT SOLV-1983-TIP3-OH2-OT SOLV-1983-TIP3-H2-HT - 2776 142 6382 6381 6383 # SOLV-1984-TIP3-H1-HT SOLV-1984-TIP3-OH2-OT SOLV-1984-TIP3-H2-HT - 2777 142 6385 6384 6386 # SOLV-1985-TIP3-H1-HT SOLV-1985-TIP3-OH2-OT SOLV-1985-TIP3-H2-HT - 2778 142 6388 6387 6389 # SOLV-1986-TIP3-H1-HT SOLV-1986-TIP3-OH2-OT SOLV-1986-TIP3-H2-HT - 2779 142 6391 6390 6392 # SOLV-1987-TIP3-H1-HT SOLV-1987-TIP3-OH2-OT SOLV-1987-TIP3-H2-HT - 2780 142 6394 6393 6395 # SOLV-1988-TIP3-H1-HT SOLV-1988-TIP3-OH2-OT SOLV-1988-TIP3-H2-HT - 2781 142 6397 6396 6398 # SOLV-1989-TIP3-H1-HT SOLV-1989-TIP3-OH2-OT SOLV-1989-TIP3-H2-HT - 2782 142 6400 6399 6401 # SOLV-1990-TIP3-H1-HT SOLV-1990-TIP3-OH2-OT SOLV-1990-TIP3-H2-HT - 2783 142 6403 6402 6404 # SOLV-1991-TIP3-H1-HT SOLV-1991-TIP3-OH2-OT SOLV-1991-TIP3-H2-HT - 2784 142 6406 6405 6407 # SOLV-1992-TIP3-H1-HT SOLV-1992-TIP3-OH2-OT SOLV-1992-TIP3-H2-HT - 2785 142 6409 6408 6410 # SOLV-1993-TIP3-H1-HT SOLV-1993-TIP3-OH2-OT SOLV-1993-TIP3-H2-HT - 2786 142 6412 6411 6413 # SOLV-1994-TIP3-H1-HT SOLV-1994-TIP3-OH2-OT SOLV-1994-TIP3-H2-HT - 2787 142 6415 6414 6416 # SOLV-1995-TIP3-H1-HT SOLV-1995-TIP3-OH2-OT SOLV-1995-TIP3-H2-HT - 2788 142 6418 6417 6419 # SOLV-1996-TIP3-H1-HT SOLV-1996-TIP3-OH2-OT SOLV-1996-TIP3-H2-HT - 2789 142 6421 6420 6422 # SOLV-1997-TIP3-H1-HT SOLV-1997-TIP3-OH2-OT SOLV-1997-TIP3-H2-HT - 2790 142 6424 6423 6425 # SOLV-1998-TIP3-H1-HT SOLV-1998-TIP3-OH2-OT SOLV-1998-TIP3-H2-HT - 2791 142 6427 6426 6428 # SOLV-1999-TIP3-H1-HT SOLV-1999-TIP3-OH2-OT SOLV-1999-TIP3-H2-HT - 2792 142 6430 6429 6431 # SOLV-2000-TIP3-H1-HT SOLV-2000-TIP3-OH2-OT SOLV-2000-TIP3-H2-HT - 2793 142 6433 6432 6434 # SOLV-2001-TIP3-H1-HT SOLV-2001-TIP3-OH2-OT SOLV-2001-TIP3-H2-HT - 2794 142 6436 6435 6437 # SOLV-2002-TIP3-H1-HT SOLV-2002-TIP3-OH2-OT SOLV-2002-TIP3-H2-HT - 2795 142 6439 6438 6440 # SOLV-2003-TIP3-H1-HT SOLV-2003-TIP3-OH2-OT SOLV-2003-TIP3-H2-HT - 2796 142 6442 6441 6443 # SOLV-2004-TIP3-H1-HT SOLV-2004-TIP3-OH2-OT SOLV-2004-TIP3-H2-HT - 2797 142 6445 6444 6446 # SOLV-2005-TIP3-H1-HT SOLV-2005-TIP3-OH2-OT SOLV-2005-TIP3-H2-HT - 2798 142 6448 6447 6449 # SOLV-2006-TIP3-H1-HT SOLV-2006-TIP3-OH2-OT SOLV-2006-TIP3-H2-HT - 2799 142 6451 6450 6452 # SOLV-2007-TIP3-H1-HT SOLV-2007-TIP3-OH2-OT SOLV-2007-TIP3-H2-HT - 2800 142 6454 6453 6455 # SOLV-2008-TIP3-H1-HT SOLV-2008-TIP3-OH2-OT SOLV-2008-TIP3-H2-HT - 2801 142 6457 6456 6458 # SOLV-2009-TIP3-H1-HT SOLV-2009-TIP3-OH2-OT SOLV-2009-TIP3-H2-HT - 2802 142 6460 6459 6461 # SOLV-2010-TIP3-H1-HT SOLV-2010-TIP3-OH2-OT SOLV-2010-TIP3-H2-HT - 2803 142 6463 6462 6464 # SOLV-2011-TIP3-H1-HT SOLV-2011-TIP3-OH2-OT SOLV-2011-TIP3-H2-HT - 2804 142 6466 6465 6467 # SOLV-2012-TIP3-H1-HT SOLV-2012-TIP3-OH2-OT SOLV-2012-TIP3-H2-HT - 2805 142 6469 6468 6470 # SOLV-2013-TIP3-H1-HT SOLV-2013-TIP3-OH2-OT SOLV-2013-TIP3-H2-HT - 2806 142 6472 6471 6473 # SOLV-2014-TIP3-H1-HT SOLV-2014-TIP3-OH2-OT SOLV-2014-TIP3-H2-HT - 2807 142 6475 6474 6476 # SOLV-2015-TIP3-H1-HT SOLV-2015-TIP3-OH2-OT SOLV-2015-TIP3-H2-HT - 2808 142 6478 6477 6479 # SOLV-2016-TIP3-H1-HT SOLV-2016-TIP3-OH2-OT SOLV-2016-TIP3-H2-HT - 2809 142 6481 6480 6482 # SOLV-2017-TIP3-H1-HT SOLV-2017-TIP3-OH2-OT SOLV-2017-TIP3-H2-HT - 2810 142 6484 6483 6485 # SOLV-2018-TIP3-H1-HT SOLV-2018-TIP3-OH2-OT SOLV-2018-TIP3-H2-HT - 2811 142 6487 6486 6488 # SOLV-2019-TIP3-H1-HT SOLV-2019-TIP3-OH2-OT SOLV-2019-TIP3-H2-HT - 2812 142 6490 6489 6491 # SOLV-2020-TIP3-H1-HT SOLV-2020-TIP3-OH2-OT SOLV-2020-TIP3-H2-HT - 2813 142 6493 6492 6494 # SOLV-2021-TIP3-H1-HT SOLV-2021-TIP3-OH2-OT SOLV-2021-TIP3-H2-HT - 2814 142 6496 6495 6497 # SOLV-2022-TIP3-H1-HT SOLV-2022-TIP3-OH2-OT SOLV-2022-TIP3-H2-HT - 2815 142 6499 6498 6500 # SOLV-2023-TIP3-H1-HT SOLV-2023-TIP3-OH2-OT SOLV-2023-TIP3-H2-HT - 2816 142 6502 6501 6503 # SOLV-2024-TIP3-H1-HT SOLV-2024-TIP3-OH2-OT SOLV-2024-TIP3-H2-HT - 2817 142 6505 6504 6506 # SOLV-2025-TIP3-H1-HT SOLV-2025-TIP3-OH2-OT SOLV-2025-TIP3-H2-HT - 2818 142 6508 6507 6509 # SOLV-2026-TIP3-H1-HT SOLV-2026-TIP3-OH2-OT SOLV-2026-TIP3-H2-HT - 2819 142 6511 6510 6512 # SOLV-2027-TIP3-H1-HT SOLV-2027-TIP3-OH2-OT SOLV-2027-TIP3-H2-HT - 2820 142 6514 6513 6515 # SOLV-2028-TIP3-H1-HT SOLV-2028-TIP3-OH2-OT SOLV-2028-TIP3-H2-HT - 2821 142 6517 6516 6518 # SOLV-2029-TIP3-H1-HT SOLV-2029-TIP3-OH2-OT SOLV-2029-TIP3-H2-HT - 2822 142 6520 6519 6521 # SOLV-2030-TIP3-H1-HT SOLV-2030-TIP3-OH2-OT SOLV-2030-TIP3-H2-HT - 2823 142 6523 6522 6524 # SOLV-2031-TIP3-H1-HT SOLV-2031-TIP3-OH2-OT SOLV-2031-TIP3-H2-HT - 2824 142 6526 6525 6527 # SOLV-2032-TIP3-H1-HT SOLV-2032-TIP3-OH2-OT SOLV-2032-TIP3-H2-HT - 2825 142 6529 6528 6530 # SOLV-2033-TIP3-H1-HT SOLV-2033-TIP3-OH2-OT SOLV-2033-TIP3-H2-HT - 2826 142 6532 6531 6533 # SOLV-2034-TIP3-H1-HT SOLV-2034-TIP3-OH2-OT SOLV-2034-TIP3-H2-HT - 2827 142 6535 6534 6536 # SOLV-2035-TIP3-H1-HT SOLV-2035-TIP3-OH2-OT SOLV-2035-TIP3-H2-HT - 2828 142 6538 6537 6539 # SOLV-2036-TIP3-H1-HT SOLV-2036-TIP3-OH2-OT SOLV-2036-TIP3-H2-HT - 2829 142 6541 6540 6542 # SOLV-2037-TIP3-H1-HT SOLV-2037-TIP3-OH2-OT SOLV-2037-TIP3-H2-HT - 2830 142 6544 6543 6545 # SOLV-2038-TIP3-H1-HT SOLV-2038-TIP3-OH2-OT SOLV-2038-TIP3-H2-HT - 2831 142 6547 6546 6548 # SOLV-2039-TIP3-H1-HT SOLV-2039-TIP3-OH2-OT SOLV-2039-TIP3-H2-HT - 2832 142 6550 6549 6551 # SOLV-2040-TIP3-H1-HT SOLV-2040-TIP3-OH2-OT SOLV-2040-TIP3-H2-HT - 2833 142 6553 6552 6554 # SOLV-2041-TIP3-H1-HT SOLV-2041-TIP3-OH2-OT SOLV-2041-TIP3-H2-HT - 2834 142 6556 6555 6557 # SOLV-2042-TIP3-H1-HT SOLV-2042-TIP3-OH2-OT SOLV-2042-TIP3-H2-HT - 2835 142 6559 6558 6560 # SOLV-2043-TIP3-H1-HT SOLV-2043-TIP3-OH2-OT SOLV-2043-TIP3-H2-HT - 2836 142 6562 6561 6563 # SOLV-2044-TIP3-H1-HT SOLV-2044-TIP3-OH2-OT SOLV-2044-TIP3-H2-HT - 2837 142 6565 6564 6566 # SOLV-2045-TIP3-H1-HT SOLV-2045-TIP3-OH2-OT SOLV-2045-TIP3-H2-HT - 2838 142 6568 6567 6569 # SOLV-2046-TIP3-H1-HT SOLV-2046-TIP3-OH2-OT SOLV-2046-TIP3-H2-HT - 2839 142 6571 6570 6572 # SOLV-2047-TIP3-H1-HT SOLV-2047-TIP3-OH2-OT SOLV-2047-TIP3-H2-HT - 2840 142 6574 6573 6575 # SOLV-2048-TIP3-H1-HT SOLV-2048-TIP3-OH2-OT SOLV-2048-TIP3-H2-HT - 2841 142 6577 6576 6578 # SOLV-2049-TIP3-H1-HT SOLV-2049-TIP3-OH2-OT SOLV-2049-TIP3-H2-HT - 2842 142 6580 6579 6581 # SOLV-2050-TIP3-H1-HT SOLV-2050-TIP3-OH2-OT SOLV-2050-TIP3-H2-HT - 2843 142 6583 6582 6584 # SOLV-2051-TIP3-H1-HT SOLV-2051-TIP3-OH2-OT SOLV-2051-TIP3-H2-HT - 2844 142 6586 6585 6587 # SOLV-2052-TIP3-H1-HT SOLV-2052-TIP3-OH2-OT SOLV-2052-TIP3-H2-HT - 2845 142 6589 6588 6590 # SOLV-2053-TIP3-H1-HT SOLV-2053-TIP3-OH2-OT SOLV-2053-TIP3-H2-HT - 2846 142 6592 6591 6593 # SOLV-2054-TIP3-H1-HT SOLV-2054-TIP3-OH2-OT SOLV-2054-TIP3-H2-HT - 2847 142 6595 6594 6596 # SOLV-2055-TIP3-H1-HT SOLV-2055-TIP3-OH2-OT SOLV-2055-TIP3-H2-HT - 2848 142 6598 6597 6599 # SOLV-2056-TIP3-H1-HT SOLV-2056-TIP3-OH2-OT SOLV-2056-TIP3-H2-HT - 2849 142 6601 6600 6602 # SOLV-2057-TIP3-H1-HT SOLV-2057-TIP3-OH2-OT SOLV-2057-TIP3-H2-HT - 2850 142 6604 6603 6605 # SOLV-2058-TIP3-H1-HT SOLV-2058-TIP3-OH2-OT SOLV-2058-TIP3-H2-HT - 2851 142 6607 6606 6608 # SOLV-2059-TIP3-H1-HT SOLV-2059-TIP3-OH2-OT SOLV-2059-TIP3-H2-HT - 2852 142 6610 6609 6611 # SOLV-2060-TIP3-H1-HT SOLV-2060-TIP3-OH2-OT SOLV-2060-TIP3-H2-HT - 2853 142 6613 6612 6614 # SOLV-2061-TIP3-H1-HT SOLV-2061-TIP3-OH2-OT SOLV-2061-TIP3-H2-HT - 2854 142 6616 6615 6617 # SOLV-2062-TIP3-H1-HT SOLV-2062-TIP3-OH2-OT SOLV-2062-TIP3-H2-HT - 2855 142 6619 6618 6620 # SOLV-2063-TIP3-H1-HT SOLV-2063-TIP3-OH2-OT SOLV-2063-TIP3-H2-HT - 2856 142 6622 6621 6623 # SOLV-2064-TIP3-H1-HT SOLV-2064-TIP3-OH2-OT SOLV-2064-TIP3-H2-HT - 2857 142 6625 6624 6626 # SOLV-2065-TIP3-H1-HT SOLV-2065-TIP3-OH2-OT SOLV-2065-TIP3-H2-HT - 2858 142 6628 6627 6629 # SOLV-2066-TIP3-H1-HT SOLV-2066-TIP3-OH2-OT SOLV-2066-TIP3-H2-HT - 2859 142 6631 6630 6632 # SOLV-2067-TIP3-H1-HT SOLV-2067-TIP3-OH2-OT SOLV-2067-TIP3-H2-HT - 2860 142 6634 6633 6635 # SOLV-2068-TIP3-H1-HT SOLV-2068-TIP3-OH2-OT SOLV-2068-TIP3-H2-HT - 2861 142 6637 6636 6638 # SOLV-2069-TIP3-H1-HT SOLV-2069-TIP3-OH2-OT SOLV-2069-TIP3-H2-HT - 2862 142 6640 6639 6641 # SOLV-2070-TIP3-H1-HT SOLV-2070-TIP3-OH2-OT SOLV-2070-TIP3-H2-HT - 2863 142 6643 6642 6644 # SOLV-2071-TIP3-H1-HT SOLV-2071-TIP3-OH2-OT SOLV-2071-TIP3-H2-HT - 2864 142 6646 6645 6647 # SOLV-2072-TIP3-H1-HT SOLV-2072-TIP3-OH2-OT SOLV-2072-TIP3-H2-HT - 2865 142 6649 6648 6650 # SOLV-2073-TIP3-H1-HT SOLV-2073-TIP3-OH2-OT SOLV-2073-TIP3-H2-HT - 2866 142 6652 6651 6653 # SOLV-2074-TIP3-H1-HT SOLV-2074-TIP3-OH2-OT SOLV-2074-TIP3-H2-HT - 2867 142 6655 6654 6656 # SOLV-2075-TIP3-H1-HT SOLV-2075-TIP3-OH2-OT SOLV-2075-TIP3-H2-HT - 2868 142 6658 6657 6659 # SOLV-2076-TIP3-H1-HT SOLV-2076-TIP3-OH2-OT SOLV-2076-TIP3-H2-HT - 2869 142 6661 6660 6662 # SOLV-2077-TIP3-H1-HT SOLV-2077-TIP3-OH2-OT SOLV-2077-TIP3-H2-HT - 2870 142 6664 6663 6665 # SOLV-2078-TIP3-H1-HT SOLV-2078-TIP3-OH2-OT SOLV-2078-TIP3-H2-HT - 2871 142 6667 6666 6668 # SOLV-2079-TIP3-H1-HT SOLV-2079-TIP3-OH2-OT SOLV-2079-TIP3-H2-HT - 2872 142 6670 6669 6671 # SOLV-2080-TIP3-H1-HT SOLV-2080-TIP3-OH2-OT SOLV-2080-TIP3-H2-HT - 2873 142 6673 6672 6674 # SOLV-2081-TIP3-H1-HT SOLV-2081-TIP3-OH2-OT SOLV-2081-TIP3-H2-HT - 2874 142 6676 6675 6677 # SOLV-2082-TIP3-H1-HT SOLV-2082-TIP3-OH2-OT SOLV-2082-TIP3-H2-HT - 2875 142 6679 6678 6680 # SOLV-2083-TIP3-H1-HT SOLV-2083-TIP3-OH2-OT SOLV-2083-TIP3-H2-HT - 2876 142 6682 6681 6683 # SOLV-2084-TIP3-H1-HT SOLV-2084-TIP3-OH2-OT SOLV-2084-TIP3-H2-HT - 2877 142 6685 6684 6686 # SOLV-2085-TIP3-H1-HT SOLV-2085-TIP3-OH2-OT SOLV-2085-TIP3-H2-HT - 2878 142 6688 6687 6689 # SOLV-2086-TIP3-H1-HT SOLV-2086-TIP3-OH2-OT SOLV-2086-TIP3-H2-HT - 2879 142 6691 6690 6692 # SOLV-2087-TIP3-H1-HT SOLV-2087-TIP3-OH2-OT SOLV-2087-TIP3-H2-HT - 2880 142 6694 6693 6695 # SOLV-2088-TIP3-H1-HT SOLV-2088-TIP3-OH2-OT SOLV-2088-TIP3-H2-HT - 2881 142 6697 6696 6698 # SOLV-2089-TIP3-H1-HT SOLV-2089-TIP3-OH2-OT SOLV-2089-TIP3-H2-HT - 2882 142 6700 6699 6701 # SOLV-2090-TIP3-H1-HT SOLV-2090-TIP3-OH2-OT SOLV-2090-TIP3-H2-HT - 2883 142 6703 6702 6704 # SOLV-2091-TIP3-H1-HT SOLV-2091-TIP3-OH2-OT SOLV-2091-TIP3-H2-HT - 2884 142 6706 6705 6707 # SOLV-2092-TIP3-H1-HT SOLV-2092-TIP3-OH2-OT SOLV-2092-TIP3-H2-HT - 2885 142 6709 6708 6710 # SOLV-2093-TIP3-H1-HT SOLV-2093-TIP3-OH2-OT SOLV-2093-TIP3-H2-HT - 2886 142 6712 6711 6713 # SOLV-2094-TIP3-H1-HT SOLV-2094-TIP3-OH2-OT SOLV-2094-TIP3-H2-HT - 2887 142 6715 6714 6716 # SOLV-2095-TIP3-H1-HT SOLV-2095-TIP3-OH2-OT SOLV-2095-TIP3-H2-HT - 2888 142 6718 6717 6719 # SOLV-2096-TIP3-H1-HT SOLV-2096-TIP3-OH2-OT SOLV-2096-TIP3-H2-HT - 2889 142 6721 6720 6722 # SOLV-2097-TIP3-H1-HT SOLV-2097-TIP3-OH2-OT SOLV-2097-TIP3-H2-HT - 2890 142 6724 6723 6725 # SOLV-2098-TIP3-H1-HT SOLV-2098-TIP3-OH2-OT SOLV-2098-TIP3-H2-HT - 2891 142 6727 6726 6728 # SOLV-2099-TIP3-H1-HT SOLV-2099-TIP3-OH2-OT SOLV-2099-TIP3-H2-HT - 2892 142 6730 6729 6731 # SOLV-2100-TIP3-H1-HT SOLV-2100-TIP3-OH2-OT SOLV-2100-TIP3-H2-HT - 2893 142 6733 6732 6734 # SOLV-2101-TIP3-H1-HT SOLV-2101-TIP3-OH2-OT SOLV-2101-TIP3-H2-HT - 2894 142 6736 6735 6737 # SOLV-2102-TIP3-H1-HT SOLV-2102-TIP3-OH2-OT SOLV-2102-TIP3-H2-HT - 2895 142 6739 6738 6740 # SOLV-2103-TIP3-H1-HT SOLV-2103-TIP3-OH2-OT SOLV-2103-TIP3-H2-HT - 2896 142 6742 6741 6743 # SOLV-2104-TIP3-H1-HT SOLV-2104-TIP3-OH2-OT SOLV-2104-TIP3-H2-HT - 2897 142 6745 6744 6746 # SOLV-2105-TIP3-H1-HT SOLV-2105-TIP3-OH2-OT SOLV-2105-TIP3-H2-HT - 2898 142 6748 6747 6749 # SOLV-2106-TIP3-H1-HT SOLV-2106-TIP3-OH2-OT SOLV-2106-TIP3-H2-HT - 2899 142 6751 6750 6752 # SOLV-2107-TIP3-H1-HT SOLV-2107-TIP3-OH2-OT SOLV-2107-TIP3-H2-HT - 2900 142 6754 6753 6755 # SOLV-2108-TIP3-H1-HT SOLV-2108-TIP3-OH2-OT SOLV-2108-TIP3-H2-HT - 2901 142 6757 6756 6758 # SOLV-2109-TIP3-H1-HT SOLV-2109-TIP3-OH2-OT SOLV-2109-TIP3-H2-HT - 2902 142 6760 6759 6761 # SOLV-2110-TIP3-H1-HT SOLV-2110-TIP3-OH2-OT SOLV-2110-TIP3-H2-HT - 2903 142 6763 6762 6764 # SOLV-2111-TIP3-H1-HT SOLV-2111-TIP3-OH2-OT SOLV-2111-TIP3-H2-HT - 2904 142 6766 6765 6767 # SOLV-2112-TIP3-H1-HT SOLV-2112-TIP3-OH2-OT SOLV-2112-TIP3-H2-HT - 2905 142 6769 6768 6770 # SOLV-2113-TIP3-H1-HT SOLV-2113-TIP3-OH2-OT SOLV-2113-TIP3-H2-HT - 2906 142 6772 6771 6773 # SOLV-2114-TIP3-H1-HT SOLV-2114-TIP3-OH2-OT SOLV-2114-TIP3-H2-HT - 2907 142 6775 6774 6776 # SOLV-2115-TIP3-H1-HT SOLV-2115-TIP3-OH2-OT SOLV-2115-TIP3-H2-HT - 2908 142 6778 6777 6779 # SOLV-2116-TIP3-H1-HT SOLV-2116-TIP3-OH2-OT SOLV-2116-TIP3-H2-HT - 2909 142 6781 6780 6782 # SOLV-2117-TIP3-H1-HT SOLV-2117-TIP3-OH2-OT SOLV-2117-TIP3-H2-HT - 2910 142 6784 6783 6785 # SOLV-2118-TIP3-H1-HT SOLV-2118-TIP3-OH2-OT SOLV-2118-TIP3-H2-HT - 2911 142 6787 6786 6788 # SOLV-2119-TIP3-H1-HT SOLV-2119-TIP3-OH2-OT SOLV-2119-TIP3-H2-HT - 2912 142 6790 6789 6791 # SOLV-2120-TIP3-H1-HT SOLV-2120-TIP3-OH2-OT SOLV-2120-TIP3-H2-HT - 2913 142 6793 6792 6794 # SOLV-2121-TIP3-H1-HT SOLV-2121-TIP3-OH2-OT SOLV-2121-TIP3-H2-HT - 2914 142 6796 6795 6797 # SOLV-2122-TIP3-H1-HT SOLV-2122-TIP3-OH2-OT SOLV-2122-TIP3-H2-HT - 2915 142 6799 6798 6800 # SOLV-2123-TIP3-H1-HT SOLV-2123-TIP3-OH2-OT SOLV-2123-TIP3-H2-HT - 2916 142 6802 6801 6803 # SOLV-2124-TIP3-H1-HT SOLV-2124-TIP3-OH2-OT SOLV-2124-TIP3-H2-HT - 2917 142 6805 6804 6806 # SOLV-2125-TIP3-H1-HT SOLV-2125-TIP3-OH2-OT SOLV-2125-TIP3-H2-HT - 2918 142 6808 6807 6809 # SOLV-2126-TIP3-H1-HT SOLV-2126-TIP3-OH2-OT SOLV-2126-TIP3-H2-HT - 2919 142 6811 6810 6812 # SOLV-2127-TIP3-H1-HT SOLV-2127-TIP3-OH2-OT SOLV-2127-TIP3-H2-HT - 2920 142 6814 6813 6815 # SOLV-2128-TIP3-H1-HT SOLV-2128-TIP3-OH2-OT SOLV-2128-TIP3-H2-HT - 2921 142 6817 6816 6818 # SOLV-2129-TIP3-H1-HT SOLV-2129-TIP3-OH2-OT SOLV-2129-TIP3-H2-HT - 2922 142 6820 6819 6821 # SOLV-2130-TIP3-H1-HT SOLV-2130-TIP3-OH2-OT SOLV-2130-TIP3-H2-HT - 2923 142 6823 6822 6824 # SOLV-2131-TIP3-H1-HT SOLV-2131-TIP3-OH2-OT SOLV-2131-TIP3-H2-HT - 2924 142 6826 6825 6827 # SOLV-2132-TIP3-H1-HT SOLV-2132-TIP3-OH2-OT SOLV-2132-TIP3-H2-HT - 2925 142 6829 6828 6830 # SOLV-2133-TIP3-H1-HT SOLV-2133-TIP3-OH2-OT SOLV-2133-TIP3-H2-HT - 2926 142 6832 6831 6833 # SOLV-2134-TIP3-H1-HT SOLV-2134-TIP3-OH2-OT SOLV-2134-TIP3-H2-HT - 2927 142 6835 6834 6836 # SOLV-2135-TIP3-H1-HT SOLV-2135-TIP3-OH2-OT SOLV-2135-TIP3-H2-HT - 2928 142 6838 6837 6839 # SOLV-2136-TIP3-H1-HT SOLV-2136-TIP3-OH2-OT SOLV-2136-TIP3-H2-HT - 2929 142 6841 6840 6842 # SOLV-2137-TIP3-H1-HT SOLV-2137-TIP3-OH2-OT SOLV-2137-TIP3-H2-HT - 2930 142 6844 6843 6845 # SOLV-2138-TIP3-H1-HT SOLV-2138-TIP3-OH2-OT SOLV-2138-TIP3-H2-HT - 2931 142 6847 6846 6848 # SOLV-2139-TIP3-H1-HT SOLV-2139-TIP3-OH2-OT SOLV-2139-TIP3-H2-HT - 2932 142 6850 6849 6851 # SOLV-2140-TIP3-H1-HT SOLV-2140-TIP3-OH2-OT SOLV-2140-TIP3-H2-HT - 2933 142 6853 6852 6854 # SOLV-2141-TIP3-H1-HT SOLV-2141-TIP3-OH2-OT SOLV-2141-TIP3-H2-HT - 2934 142 6856 6855 6857 # SOLV-2142-TIP3-H1-HT SOLV-2142-TIP3-OH2-OT SOLV-2142-TIP3-H2-HT - 2935 142 6859 6858 6860 # SOLV-2143-TIP3-H1-HT SOLV-2143-TIP3-OH2-OT SOLV-2143-TIP3-H2-HT - 2936 142 6862 6861 6863 # SOLV-2144-TIP3-H1-HT SOLV-2144-TIP3-OH2-OT SOLV-2144-TIP3-H2-HT - 2937 142 6865 6864 6866 # SOLV-2145-TIP3-H1-HT SOLV-2145-TIP3-OH2-OT SOLV-2145-TIP3-H2-HT - 2938 142 6868 6867 6869 # SOLV-2146-TIP3-H1-HT SOLV-2146-TIP3-OH2-OT SOLV-2146-TIP3-H2-HT - 2939 142 6871 6870 6872 # SOLV-2147-TIP3-H1-HT SOLV-2147-TIP3-OH2-OT SOLV-2147-TIP3-H2-HT - 2940 142 6874 6873 6875 # SOLV-2148-TIP3-H1-HT SOLV-2148-TIP3-OH2-OT SOLV-2148-TIP3-H2-HT - 2941 142 6877 6876 6878 # SOLV-2149-TIP3-H1-HT SOLV-2149-TIP3-OH2-OT SOLV-2149-TIP3-H2-HT - 2942 142 6880 6879 6881 # SOLV-2150-TIP3-H1-HT SOLV-2150-TIP3-OH2-OT SOLV-2150-TIP3-H2-HT - 2943 142 6883 6882 6884 # SOLV-2151-TIP3-H1-HT SOLV-2151-TIP3-OH2-OT SOLV-2151-TIP3-H2-HT - 2944 142 6886 6885 6887 # SOLV-2152-TIP3-H1-HT SOLV-2152-TIP3-OH2-OT SOLV-2152-TIP3-H2-HT - 2945 142 6889 6888 6890 # SOLV-2153-TIP3-H1-HT SOLV-2153-TIP3-OH2-OT SOLV-2153-TIP3-H2-HT - 2946 142 6892 6891 6893 # SOLV-2154-TIP3-H1-HT SOLV-2154-TIP3-OH2-OT SOLV-2154-TIP3-H2-HT - 2947 142 6895 6894 6896 # SOLV-2155-TIP3-H1-HT SOLV-2155-TIP3-OH2-OT SOLV-2155-TIP3-H2-HT - 2948 142 6898 6897 6899 # SOLV-2156-TIP3-H1-HT SOLV-2156-TIP3-OH2-OT SOLV-2156-TIP3-H2-HT - 2949 142 6901 6900 6902 # SOLV-2157-TIP3-H1-HT SOLV-2157-TIP3-OH2-OT SOLV-2157-TIP3-H2-HT - 2950 142 6904 6903 6905 # SOLV-2158-TIP3-H1-HT SOLV-2158-TIP3-OH2-OT SOLV-2158-TIP3-H2-HT - 2951 142 6907 6906 6908 # SOLV-2159-TIP3-H1-HT SOLV-2159-TIP3-OH2-OT SOLV-2159-TIP3-H2-HT - 2952 142 6910 6909 6911 # SOLV-2160-TIP3-H1-HT SOLV-2160-TIP3-OH2-OT SOLV-2160-TIP3-H2-HT - 2953 142 6913 6912 6914 # SOLV-2161-TIP3-H1-HT SOLV-2161-TIP3-OH2-OT SOLV-2161-TIP3-H2-HT - 2954 142 6916 6915 6917 # SOLV-2162-TIP3-H1-HT SOLV-2162-TIP3-OH2-OT SOLV-2162-TIP3-H2-HT - 2955 142 6919 6918 6920 # SOLV-2163-TIP3-H1-HT SOLV-2163-TIP3-OH2-OT SOLV-2163-TIP3-H2-HT - 2956 142 6922 6921 6923 # SOLV-2164-TIP3-H1-HT SOLV-2164-TIP3-OH2-OT SOLV-2164-TIP3-H2-HT - 2957 142 6925 6924 6926 # SOLV-2165-TIP3-H1-HT SOLV-2165-TIP3-OH2-OT SOLV-2165-TIP3-H2-HT - 2958 142 6928 6927 6929 # SOLV-2166-TIP3-H1-HT SOLV-2166-TIP3-OH2-OT SOLV-2166-TIP3-H2-HT - 2959 142 6931 6930 6932 # SOLV-2167-TIP3-H1-HT SOLV-2167-TIP3-OH2-OT SOLV-2167-TIP3-H2-HT - 2960 142 6934 6933 6935 # SOLV-2168-TIP3-H1-HT SOLV-2168-TIP3-OH2-OT SOLV-2168-TIP3-H2-HT - 2961 142 6937 6936 6938 # SOLV-2169-TIP3-H1-HT SOLV-2169-TIP3-OH2-OT SOLV-2169-TIP3-H2-HT - 2962 142 6940 6939 6941 # SOLV-2170-TIP3-H1-HT SOLV-2170-TIP3-OH2-OT SOLV-2170-TIP3-H2-HT - 2963 142 6943 6942 6944 # SOLV-2171-TIP3-H1-HT SOLV-2171-TIP3-OH2-OT SOLV-2171-TIP3-H2-HT - 2964 142 6946 6945 6947 # SOLV-2172-TIP3-H1-HT SOLV-2172-TIP3-OH2-OT SOLV-2172-TIP3-H2-HT - 2965 142 6949 6948 6950 # SOLV-2173-TIP3-H1-HT SOLV-2173-TIP3-OH2-OT SOLV-2173-TIP3-H2-HT - 2966 142 6952 6951 6953 # SOLV-2174-TIP3-H1-HT SOLV-2174-TIP3-OH2-OT SOLV-2174-TIP3-H2-HT - 2967 142 6955 6954 6956 # SOLV-2175-TIP3-H1-HT SOLV-2175-TIP3-OH2-OT SOLV-2175-TIP3-H2-HT - 2968 142 6958 6957 6959 # SOLV-2176-TIP3-H1-HT SOLV-2176-TIP3-OH2-OT SOLV-2176-TIP3-H2-HT - 2969 142 6961 6960 6962 # SOLV-2177-TIP3-H1-HT SOLV-2177-TIP3-OH2-OT SOLV-2177-TIP3-H2-HT - 2970 142 6964 6963 6965 # SOLV-2178-TIP3-H1-HT SOLV-2178-TIP3-OH2-OT SOLV-2178-TIP3-H2-HT - 2971 142 6967 6966 6968 # SOLV-2179-TIP3-H1-HT SOLV-2179-TIP3-OH2-OT SOLV-2179-TIP3-H2-HT - 2972 142 6970 6969 6971 # SOLV-2180-TIP3-H1-HT SOLV-2180-TIP3-OH2-OT SOLV-2180-TIP3-H2-HT - 2973 142 6973 6972 6974 # SOLV-2181-TIP3-H1-HT SOLV-2181-TIP3-OH2-OT SOLV-2181-TIP3-H2-HT - 2974 142 6976 6975 6977 # SOLV-2182-TIP3-H1-HT SOLV-2182-TIP3-OH2-OT SOLV-2182-TIP3-H2-HT - 2975 142 6979 6978 6980 # SOLV-2183-TIP3-H1-HT SOLV-2183-TIP3-OH2-OT SOLV-2183-TIP3-H2-HT - 2976 142 6982 6981 6983 # SOLV-2184-TIP3-H1-HT SOLV-2184-TIP3-OH2-OT SOLV-2184-TIP3-H2-HT - 2977 142 6985 6984 6986 # SOLV-2185-TIP3-H1-HT SOLV-2185-TIP3-OH2-OT SOLV-2185-TIP3-H2-HT - 2978 142 6988 6987 6989 # SOLV-2186-TIP3-H1-HT SOLV-2186-TIP3-OH2-OT SOLV-2186-TIP3-H2-HT - 2979 142 6991 6990 6992 # SOLV-2187-TIP3-H1-HT SOLV-2187-TIP3-OH2-OT SOLV-2187-TIP3-H2-HT - 2980 142 6994 6993 6995 # SOLV-2188-TIP3-H1-HT SOLV-2188-TIP3-OH2-OT SOLV-2188-TIP3-H2-HT - 2981 142 6997 6996 6998 # SOLV-2189-TIP3-H1-HT SOLV-2189-TIP3-OH2-OT SOLV-2189-TIP3-H2-HT - 2982 142 7000 6999 7001 # SOLV-2190-TIP3-H1-HT SOLV-2190-TIP3-OH2-OT SOLV-2190-TIP3-H2-HT - 2983 142 7003 7002 7004 # SOLV-2191-TIP3-H1-HT SOLV-2191-TIP3-OH2-OT SOLV-2191-TIP3-H2-HT - 2984 142 7006 7005 7007 # SOLV-2192-TIP3-H1-HT SOLV-2192-TIP3-OH2-OT SOLV-2192-TIP3-H2-HT - 2985 142 7009 7008 7010 # SOLV-2193-TIP3-H1-HT SOLV-2193-TIP3-OH2-OT SOLV-2193-TIP3-H2-HT - 2986 142 7012 7011 7013 # SOLV-2194-TIP3-H1-HT SOLV-2194-TIP3-OH2-OT SOLV-2194-TIP3-H2-HT - 2987 142 7015 7014 7016 # SOLV-2195-TIP3-H1-HT SOLV-2195-TIP3-OH2-OT SOLV-2195-TIP3-H2-HT - 2988 142 7018 7017 7019 # SOLV-2196-TIP3-H1-HT SOLV-2196-TIP3-OH2-OT SOLV-2196-TIP3-H2-HT - 2989 142 7021 7020 7022 # SOLV-2197-TIP3-H1-HT SOLV-2197-TIP3-OH2-OT SOLV-2197-TIP3-H2-HT - 2990 142 7024 7023 7025 # SOLV-2198-TIP3-H1-HT SOLV-2198-TIP3-OH2-OT SOLV-2198-TIP3-H2-HT - 2991 142 7027 7026 7028 # SOLV-2199-TIP3-H1-HT SOLV-2199-TIP3-OH2-OT SOLV-2199-TIP3-H2-HT - 2992 142 7030 7029 7031 # SOLV-2200-TIP3-H1-HT SOLV-2200-TIP3-OH2-OT SOLV-2200-TIP3-H2-HT - 2993 142 7033 7032 7034 # SOLV-2201-TIP3-H1-HT SOLV-2201-TIP3-OH2-OT SOLV-2201-TIP3-H2-HT - 2994 142 7036 7035 7037 # SOLV-2202-TIP3-H1-HT SOLV-2202-TIP3-OH2-OT SOLV-2202-TIP3-H2-HT - 2995 142 7039 7038 7040 # SOLV-2203-TIP3-H1-HT SOLV-2203-TIP3-OH2-OT SOLV-2203-TIP3-H2-HT - 2996 142 7042 7041 7043 # SOLV-2204-TIP3-H1-HT SOLV-2204-TIP3-OH2-OT SOLV-2204-TIP3-H2-HT - 2997 142 7045 7044 7046 # SOLV-2205-TIP3-H1-HT SOLV-2205-TIP3-OH2-OT SOLV-2205-TIP3-H2-HT - 2998 142 7048 7047 7049 # SOLV-2206-TIP3-H1-HT SOLV-2206-TIP3-OH2-OT SOLV-2206-TIP3-H2-HT - 2999 142 7051 7050 7052 # SOLV-2207-TIP3-H1-HT SOLV-2207-TIP3-OH2-OT SOLV-2207-TIP3-H2-HT - 3000 142 7054 7053 7055 # SOLV-2208-TIP3-H1-HT SOLV-2208-TIP3-OH2-OT SOLV-2208-TIP3-H2-HT - 3001 142 7057 7056 7058 # SOLV-2209-TIP3-H1-HT SOLV-2209-TIP3-OH2-OT SOLV-2209-TIP3-H2-HT - 3002 142 7060 7059 7061 # SOLV-2210-TIP3-H1-HT SOLV-2210-TIP3-OH2-OT SOLV-2210-TIP3-H2-HT - 3003 142 7063 7062 7064 # SOLV-2211-TIP3-H1-HT SOLV-2211-TIP3-OH2-OT SOLV-2211-TIP3-H2-HT - 3004 142 7066 7065 7067 # SOLV-2212-TIP3-H1-HT SOLV-2212-TIP3-OH2-OT SOLV-2212-TIP3-H2-HT - 3005 142 7069 7068 7070 # SOLV-2213-TIP3-H1-HT SOLV-2213-TIP3-OH2-OT SOLV-2213-TIP3-H2-HT - 3006 142 7072 7071 7073 # SOLV-2214-TIP3-H1-HT SOLV-2214-TIP3-OH2-OT SOLV-2214-TIP3-H2-HT - 3007 142 7075 7074 7076 # SOLV-2215-TIP3-H1-HT SOLV-2215-TIP3-OH2-OT SOLV-2215-TIP3-H2-HT - 3008 142 7078 7077 7079 # SOLV-2216-TIP3-H1-HT SOLV-2216-TIP3-OH2-OT SOLV-2216-TIP3-H2-HT - 3009 142 7081 7080 7082 # SOLV-2217-TIP3-H1-HT SOLV-2217-TIP3-OH2-OT SOLV-2217-TIP3-H2-HT - 3010 142 7084 7083 7085 # SOLV-2218-TIP3-H1-HT SOLV-2218-TIP3-OH2-OT SOLV-2218-TIP3-H2-HT - 3011 142 7087 7086 7088 # SOLV-2219-TIP3-H1-HT SOLV-2219-TIP3-OH2-OT SOLV-2219-TIP3-H2-HT - 3012 142 7090 7089 7091 # SOLV-2220-TIP3-H1-HT SOLV-2220-TIP3-OH2-OT SOLV-2220-TIP3-H2-HT - 3013 142 7093 7092 7094 # SOLV-2221-TIP3-H1-HT SOLV-2221-TIP3-OH2-OT SOLV-2221-TIP3-H2-HT - 3014 142 7096 7095 7097 # SOLV-2222-TIP3-H1-HT SOLV-2222-TIP3-OH2-OT SOLV-2222-TIP3-H2-HT - 3015 142 7099 7098 7100 # SOLV-2223-TIP3-H1-HT SOLV-2223-TIP3-OH2-OT SOLV-2223-TIP3-H2-HT - 3016 142 7102 7101 7103 # SOLV-2224-TIP3-H1-HT SOLV-2224-TIP3-OH2-OT SOLV-2224-TIP3-H2-HT - 3017 142 7105 7104 7106 # SOLV-2225-TIP3-H1-HT SOLV-2225-TIP3-OH2-OT SOLV-2225-TIP3-H2-HT - 3018 142 7108 7107 7109 # SOLV-2226-TIP3-H1-HT SOLV-2226-TIP3-OH2-OT SOLV-2226-TIP3-H2-HT - 3019 142 7111 7110 7112 # SOLV-2227-TIP3-H1-HT SOLV-2227-TIP3-OH2-OT SOLV-2227-TIP3-H2-HT - 3020 142 7114 7113 7115 # SOLV-2228-TIP3-H1-HT SOLV-2228-TIP3-OH2-OT SOLV-2228-TIP3-H2-HT - 3021 142 7117 7116 7118 # SOLV-2229-TIP3-H1-HT SOLV-2229-TIP3-OH2-OT SOLV-2229-TIP3-H2-HT - 3022 142 7120 7119 7121 # SOLV-2230-TIP3-H1-HT SOLV-2230-TIP3-OH2-OT SOLV-2230-TIP3-H2-HT - 3023 142 7123 7122 7124 # SOLV-2231-TIP3-H1-HT SOLV-2231-TIP3-OH2-OT SOLV-2231-TIP3-H2-HT - 3024 142 7126 7125 7127 # SOLV-2232-TIP3-H1-HT SOLV-2232-TIP3-OH2-OT SOLV-2232-TIP3-H2-HT - 3025 142 7129 7128 7130 # SOLV-2233-TIP3-H1-HT SOLV-2233-TIP3-OH2-OT SOLV-2233-TIP3-H2-HT - 3026 142 7132 7131 7133 # SOLV-2234-TIP3-H1-HT SOLV-2234-TIP3-OH2-OT SOLV-2234-TIP3-H2-HT - 3027 142 7135 7134 7136 # SOLV-2235-TIP3-H1-HT SOLV-2235-TIP3-OH2-OT SOLV-2235-TIP3-H2-HT - 3028 142 7138 7137 7139 # SOLV-2236-TIP3-H1-HT SOLV-2236-TIP3-OH2-OT SOLV-2236-TIP3-H2-HT - 3029 142 7141 7140 7142 # SOLV-2237-TIP3-H1-HT SOLV-2237-TIP3-OH2-OT SOLV-2237-TIP3-H2-HT - 3030 142 7144 7143 7145 # SOLV-2238-TIP3-H1-HT SOLV-2238-TIP3-OH2-OT SOLV-2238-TIP3-H2-HT - 3031 142 7147 7146 7148 # SOLV-2239-TIP3-H1-HT SOLV-2239-TIP3-OH2-OT SOLV-2239-TIP3-H2-HT - 3032 142 7150 7149 7151 # SOLV-2240-TIP3-H1-HT SOLV-2240-TIP3-OH2-OT SOLV-2240-TIP3-H2-HT - 3033 142 7153 7152 7154 # SOLV-2241-TIP3-H1-HT SOLV-2241-TIP3-OH2-OT SOLV-2241-TIP3-H2-HT - 3034 142 7156 7155 7157 # SOLV-2242-TIP3-H1-HT SOLV-2242-TIP3-OH2-OT SOLV-2242-TIP3-H2-HT - 3035 142 7159 7158 7160 # SOLV-2243-TIP3-H1-HT SOLV-2243-TIP3-OH2-OT SOLV-2243-TIP3-H2-HT - 3036 142 7162 7161 7163 # SOLV-2244-TIP3-H1-HT SOLV-2244-TIP3-OH2-OT SOLV-2244-TIP3-H2-HT - 3037 142 7165 7164 7166 # SOLV-2245-TIP3-H1-HT SOLV-2245-TIP3-OH2-OT SOLV-2245-TIP3-H2-HT - 3038 142 7168 7167 7169 # SOLV-2246-TIP3-H1-HT SOLV-2246-TIP3-OH2-OT SOLV-2246-TIP3-H2-HT - 3039 142 7171 7170 7172 # SOLV-2247-TIP3-H1-HT SOLV-2247-TIP3-OH2-OT SOLV-2247-TIP3-H2-HT - 3040 142 7174 7173 7175 # SOLV-2248-TIP3-H1-HT SOLV-2248-TIP3-OH2-OT SOLV-2248-TIP3-H2-HT - 3041 142 7177 7176 7178 # SOLV-2249-TIP3-H1-HT SOLV-2249-TIP3-OH2-OT SOLV-2249-TIP3-H2-HT - 3042 142 7180 7179 7181 # SOLV-2250-TIP3-H1-HT SOLV-2250-TIP3-OH2-OT SOLV-2250-TIP3-H2-HT - 3043 142 7183 7182 7184 # SOLV-2251-TIP3-H1-HT SOLV-2251-TIP3-OH2-OT SOLV-2251-TIP3-H2-HT - 3044 142 7186 7185 7187 # SOLV-2252-TIP3-H1-HT SOLV-2252-TIP3-OH2-OT SOLV-2252-TIP3-H2-HT - 3045 142 7189 7188 7190 # SOLV-2253-TIP3-H1-HT SOLV-2253-TIP3-OH2-OT SOLV-2253-TIP3-H2-HT - 3046 142 7192 7191 7193 # SOLV-2254-TIP3-H1-HT SOLV-2254-TIP3-OH2-OT SOLV-2254-TIP3-H2-HT - 3047 142 7195 7194 7196 # SOLV-2255-TIP3-H1-HT SOLV-2255-TIP3-OH2-OT SOLV-2255-TIP3-H2-HT - 3048 142 7198 7197 7199 # SOLV-2256-TIP3-H1-HT SOLV-2256-TIP3-OH2-OT SOLV-2256-TIP3-H2-HT - 3049 142 7201 7200 7202 # SOLV-2257-TIP3-H1-HT SOLV-2257-TIP3-OH2-OT SOLV-2257-TIP3-H2-HT - 3050 142 7204 7203 7205 # SOLV-2258-TIP3-H1-HT SOLV-2258-TIP3-OH2-OT SOLV-2258-TIP3-H2-HT - 3051 142 7207 7206 7208 # SOLV-2259-TIP3-H1-HT SOLV-2259-TIP3-OH2-OT SOLV-2259-TIP3-H2-HT - 3052 142 7210 7209 7211 # SOLV-2260-TIP3-H1-HT SOLV-2260-TIP3-OH2-OT SOLV-2260-TIP3-H2-HT - 3053 142 7213 7212 7214 # SOLV-2261-TIP3-H1-HT SOLV-2261-TIP3-OH2-OT SOLV-2261-TIP3-H2-HT - 3054 142 7216 7215 7217 # SOLV-2262-TIP3-H1-HT SOLV-2262-TIP3-OH2-OT SOLV-2262-TIP3-H2-HT - 3055 142 7219 7218 7220 # SOLV-2263-TIP3-H1-HT SOLV-2263-TIP3-OH2-OT SOLV-2263-TIP3-H2-HT - 3056 142 7222 7221 7223 # SOLV-2264-TIP3-H1-HT SOLV-2264-TIP3-OH2-OT SOLV-2264-TIP3-H2-HT - 3057 142 7225 7224 7226 # SOLV-2265-TIP3-H1-HT SOLV-2265-TIP3-OH2-OT SOLV-2265-TIP3-H2-HT - 3058 142 7228 7227 7229 # SOLV-2266-TIP3-H1-HT SOLV-2266-TIP3-OH2-OT SOLV-2266-TIP3-H2-HT - 3059 142 7231 7230 7232 # SOLV-2267-TIP3-H1-HT SOLV-2267-TIP3-OH2-OT SOLV-2267-TIP3-H2-HT - 3060 142 7234 7233 7235 # SOLV-2268-TIP3-H1-HT SOLV-2268-TIP3-OH2-OT SOLV-2268-TIP3-H2-HT - 3061 142 7237 7236 7238 # SOLV-2269-TIP3-H1-HT SOLV-2269-TIP3-OH2-OT SOLV-2269-TIP3-H2-HT - 3062 142 7240 7239 7241 # SOLV-2270-TIP3-H1-HT SOLV-2270-TIP3-OH2-OT SOLV-2270-TIP3-H2-HT - 3063 142 7243 7242 7244 # SOLV-2271-TIP3-H1-HT SOLV-2271-TIP3-OH2-OT SOLV-2271-TIP3-H2-HT - 3064 142 7246 7245 7247 # SOLV-2272-TIP3-H1-HT SOLV-2272-TIP3-OH2-OT SOLV-2272-TIP3-H2-HT - 3065 142 7249 7248 7250 # SOLV-2273-TIP3-H1-HT SOLV-2273-TIP3-OH2-OT SOLV-2273-TIP3-H2-HT - 3066 142 7252 7251 7253 # SOLV-2274-TIP3-H1-HT SOLV-2274-TIP3-OH2-OT SOLV-2274-TIP3-H2-HT - 3067 142 7255 7254 7256 # SOLV-2275-TIP3-H1-HT SOLV-2275-TIP3-OH2-OT SOLV-2275-TIP3-H2-HT - 3068 142 7258 7257 7259 # SOLV-2276-TIP3-H1-HT SOLV-2276-TIP3-OH2-OT SOLV-2276-TIP3-H2-HT - 3069 142 7261 7260 7262 # SOLV-2277-TIP3-H1-HT SOLV-2277-TIP3-OH2-OT SOLV-2277-TIP3-H2-HT - 3070 142 7264 7263 7265 # SOLV-2278-TIP3-H1-HT SOLV-2278-TIP3-OH2-OT SOLV-2278-TIP3-H2-HT - 3071 142 7267 7266 7268 # SOLV-2279-TIP3-H1-HT SOLV-2279-TIP3-OH2-OT SOLV-2279-TIP3-H2-HT - 3072 142 7270 7269 7271 # SOLV-2280-TIP3-H1-HT SOLV-2280-TIP3-OH2-OT SOLV-2280-TIP3-H2-HT - 3073 142 7273 7272 7274 # SOLV-2281-TIP3-H1-HT SOLV-2281-TIP3-OH2-OT SOLV-2281-TIP3-H2-HT - 3074 142 7276 7275 7277 # SOLV-2282-TIP3-H1-HT SOLV-2282-TIP3-OH2-OT SOLV-2282-TIP3-H2-HT - 3075 142 7279 7278 7280 # SOLV-2283-TIP3-H1-HT SOLV-2283-TIP3-OH2-OT SOLV-2283-TIP3-H2-HT - 3076 142 7282 7281 7283 # SOLV-2284-TIP3-H1-HT SOLV-2284-TIP3-OH2-OT SOLV-2284-TIP3-H2-HT - 3077 142 7285 7284 7286 # SOLV-2285-TIP3-H1-HT SOLV-2285-TIP3-OH2-OT SOLV-2285-TIP3-H2-HT - 3078 142 7288 7287 7289 # SOLV-2286-TIP3-H1-HT SOLV-2286-TIP3-OH2-OT SOLV-2286-TIP3-H2-HT - 3079 142 7291 7290 7292 # SOLV-2287-TIP3-H1-HT SOLV-2287-TIP3-OH2-OT SOLV-2287-TIP3-H2-HT - 3080 142 7294 7293 7295 # SOLV-2288-TIP3-H1-HT SOLV-2288-TIP3-OH2-OT SOLV-2288-TIP3-H2-HT - 3081 142 7297 7296 7298 # SOLV-2289-TIP3-H1-HT SOLV-2289-TIP3-OH2-OT SOLV-2289-TIP3-H2-HT - 3082 142 7300 7299 7301 # SOLV-2290-TIP3-H1-HT SOLV-2290-TIP3-OH2-OT SOLV-2290-TIP3-H2-HT - 3083 142 7303 7302 7304 # SOLV-2291-TIP3-H1-HT SOLV-2291-TIP3-OH2-OT SOLV-2291-TIP3-H2-HT - 3084 142 7306 7305 7307 # SOLV-2292-TIP3-H1-HT SOLV-2292-TIP3-OH2-OT SOLV-2292-TIP3-H2-HT - 3085 142 7309 7308 7310 # SOLV-2293-TIP3-H1-HT SOLV-2293-TIP3-OH2-OT SOLV-2293-TIP3-H2-HT - 3086 142 7312 7311 7313 # SOLV-2294-TIP3-H1-HT SOLV-2294-TIP3-OH2-OT SOLV-2294-TIP3-H2-HT - 3087 142 7315 7314 7316 # SOLV-2295-TIP3-H1-HT SOLV-2295-TIP3-OH2-OT SOLV-2295-TIP3-H2-HT - 3088 142 7318 7317 7319 # SOLV-2296-TIP3-H1-HT SOLV-2296-TIP3-OH2-OT SOLV-2296-TIP3-H2-HT - 3089 142 7321 7320 7322 # SOLV-2297-TIP3-H1-HT SOLV-2297-TIP3-OH2-OT SOLV-2297-TIP3-H2-HT - 3090 142 7324 7323 7325 # SOLV-2298-TIP3-H1-HT SOLV-2298-TIP3-OH2-OT SOLV-2298-TIP3-H2-HT - 3091 142 7327 7326 7328 # SOLV-2299-TIP3-H1-HT SOLV-2299-TIP3-OH2-OT SOLV-2299-TIP3-H2-HT - 3092 142 7330 7329 7331 # SOLV-2300-TIP3-H1-HT SOLV-2300-TIP3-OH2-OT SOLV-2300-TIP3-H2-HT - 3093 142 7333 7332 7334 # SOLV-2301-TIP3-H1-HT SOLV-2301-TIP3-OH2-OT SOLV-2301-TIP3-H2-HT - 3094 142 7336 7335 7337 # SOLV-2302-TIP3-H1-HT SOLV-2302-TIP3-OH2-OT SOLV-2302-TIP3-H2-HT - 3095 142 7339 7338 7340 # SOLV-2303-TIP3-H1-HT SOLV-2303-TIP3-OH2-OT SOLV-2303-TIP3-H2-HT - 3096 142 7342 7341 7343 # SOLV-2304-TIP3-H1-HT SOLV-2304-TIP3-OH2-OT SOLV-2304-TIP3-H2-HT - 3097 142 7345 7344 7346 # SOLV-2305-TIP3-H1-HT SOLV-2305-TIP3-OH2-OT SOLV-2305-TIP3-H2-HT - 3098 142 7348 7347 7349 # SOLV-2306-TIP3-H1-HT SOLV-2306-TIP3-OH2-OT SOLV-2306-TIP3-H2-HT - 3099 142 7351 7350 7352 # SOLV-2307-TIP3-H1-HT SOLV-2307-TIP3-OH2-OT SOLV-2307-TIP3-H2-HT - 3100 142 7354 7353 7355 # SOLV-2308-TIP3-H1-HT SOLV-2308-TIP3-OH2-OT SOLV-2308-TIP3-H2-HT - 3101 142 7357 7356 7358 # SOLV-2309-TIP3-H1-HT SOLV-2309-TIP3-OH2-OT SOLV-2309-TIP3-H2-HT - 3102 142 7360 7359 7361 # SOLV-2310-TIP3-H1-HT SOLV-2310-TIP3-OH2-OT SOLV-2310-TIP3-H2-HT - 3103 142 7363 7362 7364 # SOLV-2311-TIP3-H1-HT SOLV-2311-TIP3-OH2-OT SOLV-2311-TIP3-H2-HT - 3104 142 7366 7365 7367 # SOLV-2312-TIP3-H1-HT SOLV-2312-TIP3-OH2-OT SOLV-2312-TIP3-H2-HT - 3105 142 7369 7368 7370 # SOLV-2313-TIP3-H1-HT SOLV-2313-TIP3-OH2-OT SOLV-2313-TIP3-H2-HT - 3106 142 7372 7371 7373 # SOLV-2314-TIP3-H1-HT SOLV-2314-TIP3-OH2-OT SOLV-2314-TIP3-H2-HT - 3107 142 7375 7374 7376 # SOLV-2315-TIP3-H1-HT SOLV-2315-TIP3-OH2-OT SOLV-2315-TIP3-H2-HT - 3108 142 7378 7377 7379 # SOLV-2316-TIP3-H1-HT SOLV-2316-TIP3-OH2-OT SOLV-2316-TIP3-H2-HT - 3109 142 7381 7380 7382 # SOLV-2317-TIP3-H1-HT SOLV-2317-TIP3-OH2-OT SOLV-2317-TIP3-H2-HT - 3110 142 7384 7383 7385 # SOLV-2318-TIP3-H1-HT SOLV-2318-TIP3-OH2-OT SOLV-2318-TIP3-H2-HT - 3111 142 7387 7386 7388 # SOLV-2319-TIP3-H1-HT SOLV-2319-TIP3-OH2-OT SOLV-2319-TIP3-H2-HT - 3112 142 7390 7389 7391 # SOLV-2320-TIP3-H1-HT SOLV-2320-TIP3-OH2-OT SOLV-2320-TIP3-H2-HT - 3113 142 7393 7392 7394 # SOLV-2321-TIP3-H1-HT SOLV-2321-TIP3-OH2-OT SOLV-2321-TIP3-H2-HT - 3114 142 7396 7395 7397 # SOLV-2322-TIP3-H1-HT SOLV-2322-TIP3-OH2-OT SOLV-2322-TIP3-H2-HT - 3115 142 7399 7398 7400 # SOLV-2323-TIP3-H1-HT SOLV-2323-TIP3-OH2-OT SOLV-2323-TIP3-H2-HT - 3116 142 7402 7401 7403 # SOLV-2324-TIP3-H1-HT SOLV-2324-TIP3-OH2-OT SOLV-2324-TIP3-H2-HT - 3117 142 7405 7404 7406 # SOLV-2325-TIP3-H1-HT SOLV-2325-TIP3-OH2-OT SOLV-2325-TIP3-H2-HT - 3118 142 7408 7407 7409 # SOLV-2326-TIP3-H1-HT SOLV-2326-TIP3-OH2-OT SOLV-2326-TIP3-H2-HT - 3119 142 7411 7410 7412 # SOLV-2327-TIP3-H1-HT SOLV-2327-TIP3-OH2-OT SOLV-2327-TIP3-H2-HT - 3120 142 7414 7413 7415 # SOLV-2328-TIP3-H1-HT SOLV-2328-TIP3-OH2-OT SOLV-2328-TIP3-H2-HT - 3121 142 7417 7416 7418 # SOLV-2329-TIP3-H1-HT SOLV-2329-TIP3-OH2-OT SOLV-2329-TIP3-H2-HT - 3122 142 7420 7419 7421 # SOLV-2330-TIP3-H1-HT SOLV-2330-TIP3-OH2-OT SOLV-2330-TIP3-H2-HT - 3123 142 7423 7422 7424 # SOLV-2331-TIP3-H1-HT SOLV-2331-TIP3-OH2-OT SOLV-2331-TIP3-H2-HT - 3124 142 7426 7425 7427 # SOLV-2332-TIP3-H1-HT SOLV-2332-TIP3-OH2-OT SOLV-2332-TIP3-H2-HT - 3125 142 7429 7428 7430 # SOLV-2333-TIP3-H1-HT SOLV-2333-TIP3-OH2-OT SOLV-2333-TIP3-H2-HT - 3126 142 7432 7431 7433 # SOLV-2334-TIP3-H1-HT SOLV-2334-TIP3-OH2-OT SOLV-2334-TIP3-H2-HT - 3127 142 7435 7434 7436 # SOLV-2335-TIP3-H1-HT SOLV-2335-TIP3-OH2-OT SOLV-2335-TIP3-H2-HT - 3128 142 7438 7437 7439 # SOLV-2336-TIP3-H1-HT SOLV-2336-TIP3-OH2-OT SOLV-2336-TIP3-H2-HT - 3129 142 7441 7440 7442 # SOLV-2337-TIP3-H1-HT SOLV-2337-TIP3-OH2-OT SOLV-2337-TIP3-H2-HT - 3130 142 7444 7443 7445 # SOLV-2338-TIP3-H1-HT SOLV-2338-TIP3-OH2-OT SOLV-2338-TIP3-H2-HT - 3131 142 7447 7446 7448 # SOLV-2339-TIP3-H1-HT SOLV-2339-TIP3-OH2-OT SOLV-2339-TIP3-H2-HT - 3132 142 7450 7449 7451 # SOLV-2340-TIP3-H1-HT SOLV-2340-TIP3-OH2-OT SOLV-2340-TIP3-H2-HT - 3133 142 7453 7452 7454 # SOLV-2341-TIP3-H1-HT SOLV-2341-TIP3-OH2-OT SOLV-2341-TIP3-H2-HT - 3134 142 7456 7455 7457 # SOLV-2342-TIP3-H1-HT SOLV-2342-TIP3-OH2-OT SOLV-2342-TIP3-H2-HT - 3135 142 7459 7458 7460 # SOLV-2343-TIP3-H1-HT SOLV-2343-TIP3-OH2-OT SOLV-2343-TIP3-H2-HT - 3136 142 7462 7461 7463 # SOLV-2344-TIP3-H1-HT SOLV-2344-TIP3-OH2-OT SOLV-2344-TIP3-H2-HT - 3137 142 7465 7464 7466 # SOLV-2345-TIP3-H1-HT SOLV-2345-TIP3-OH2-OT SOLV-2345-TIP3-H2-HT - 3138 142 7468 7467 7469 # SOLV-2346-TIP3-H1-HT SOLV-2346-TIP3-OH2-OT SOLV-2346-TIP3-H2-HT - 3139 142 7471 7470 7472 # SOLV-2347-TIP3-H1-HT SOLV-2347-TIP3-OH2-OT SOLV-2347-TIP3-H2-HT - 3140 142 7474 7473 7475 # SOLV-2348-TIP3-H1-HT SOLV-2348-TIP3-OH2-OT SOLV-2348-TIP3-H2-HT - 3141 142 7477 7476 7478 # SOLV-2349-TIP3-H1-HT SOLV-2349-TIP3-OH2-OT SOLV-2349-TIP3-H2-HT - 3142 142 7480 7479 7481 # SOLV-2350-TIP3-H1-HT SOLV-2350-TIP3-OH2-OT SOLV-2350-TIP3-H2-HT - 3143 142 7483 7482 7484 # SOLV-2351-TIP3-H1-HT SOLV-2351-TIP3-OH2-OT SOLV-2351-TIP3-H2-HT - 3144 142 7486 7485 7487 # SOLV-2352-TIP3-H1-HT SOLV-2352-TIP3-OH2-OT SOLV-2352-TIP3-H2-HT - 3145 142 7489 7488 7490 # SOLV-2353-TIP3-H1-HT SOLV-2353-TIP3-OH2-OT SOLV-2353-TIP3-H2-HT - 3146 142 7492 7491 7493 # SOLV-2354-TIP3-H1-HT SOLV-2354-TIP3-OH2-OT SOLV-2354-TIP3-H2-HT - 3147 142 7495 7494 7496 # SOLV-2355-TIP3-H1-HT SOLV-2355-TIP3-OH2-OT SOLV-2355-TIP3-H2-HT - 3148 142 7498 7497 7499 # SOLV-2356-TIP3-H1-HT SOLV-2356-TIP3-OH2-OT SOLV-2356-TIP3-H2-HT - 3149 142 7501 7500 7502 # SOLV-2357-TIP3-H1-HT SOLV-2357-TIP3-OH2-OT SOLV-2357-TIP3-H2-HT - 3150 142 7504 7503 7505 # SOLV-2358-TIP3-H1-HT SOLV-2358-TIP3-OH2-OT SOLV-2358-TIP3-H2-HT - 3151 142 7507 7506 7508 # SOLV-2359-TIP3-H1-HT SOLV-2359-TIP3-OH2-OT SOLV-2359-TIP3-H2-HT - 3152 142 7510 7509 7511 # SOLV-2360-TIP3-H1-HT SOLV-2360-TIP3-OH2-OT SOLV-2360-TIP3-H2-HT - 3153 142 7513 7512 7514 # SOLV-2361-TIP3-H1-HT SOLV-2361-TIP3-OH2-OT SOLV-2361-TIP3-H2-HT - 3154 142 7516 7515 7517 # SOLV-2362-TIP3-H1-HT SOLV-2362-TIP3-OH2-OT SOLV-2362-TIP3-H2-HT - 3155 142 7519 7518 7520 # SOLV-2363-TIP3-H1-HT SOLV-2363-TIP3-OH2-OT SOLV-2363-TIP3-H2-HT - 3156 142 7522 7521 7523 # SOLV-2364-TIP3-H1-HT SOLV-2364-TIP3-OH2-OT SOLV-2364-TIP3-H2-HT - 3157 142 7525 7524 7526 # SOLV-2365-TIP3-H1-HT SOLV-2365-TIP3-OH2-OT SOLV-2365-TIP3-H2-HT - 3158 142 7528 7527 7529 # SOLV-2366-TIP3-H1-HT SOLV-2366-TIP3-OH2-OT SOLV-2366-TIP3-H2-HT - 3159 142 7531 7530 7532 # SOLV-2367-TIP3-H1-HT SOLV-2367-TIP3-OH2-OT SOLV-2367-TIP3-H2-HT - 3160 142 7534 7533 7535 # SOLV-2368-TIP3-H1-HT SOLV-2368-TIP3-OH2-OT SOLV-2368-TIP3-H2-HT - 3161 142 7537 7536 7538 # SOLV-2369-TIP3-H1-HT SOLV-2369-TIP3-OH2-OT SOLV-2369-TIP3-H2-HT - 3162 142 7540 7539 7541 # SOLV-2370-TIP3-H1-HT SOLV-2370-TIP3-OH2-OT SOLV-2370-TIP3-H2-HT - 3163 142 7543 7542 7544 # SOLV-2371-TIP3-H1-HT SOLV-2371-TIP3-OH2-OT SOLV-2371-TIP3-H2-HT - 3164 142 7546 7545 7547 # SOLV-2372-TIP3-H1-HT SOLV-2372-TIP3-OH2-OT SOLV-2372-TIP3-H2-HT - 3165 142 7549 7548 7550 # SOLV-2373-TIP3-H1-HT SOLV-2373-TIP3-OH2-OT SOLV-2373-TIP3-H2-HT - 3166 142 7552 7551 7553 # SOLV-2374-TIP3-H1-HT SOLV-2374-TIP3-OH2-OT SOLV-2374-TIP3-H2-HT - 3167 142 7555 7554 7556 # SOLV-2375-TIP3-H1-HT SOLV-2375-TIP3-OH2-OT SOLV-2375-TIP3-H2-HT - 3168 142 7558 7557 7559 # SOLV-2376-TIP3-H1-HT SOLV-2376-TIP3-OH2-OT SOLV-2376-TIP3-H2-HT - 3169 142 7561 7560 7562 # SOLV-2377-TIP3-H1-HT SOLV-2377-TIP3-OH2-OT SOLV-2377-TIP3-H2-HT - 3170 142 7564 7563 7565 # SOLV-2378-TIP3-H1-HT SOLV-2378-TIP3-OH2-OT SOLV-2378-TIP3-H2-HT - 3171 142 7567 7566 7568 # SOLV-2379-TIP3-H1-HT SOLV-2379-TIP3-OH2-OT SOLV-2379-TIP3-H2-HT - 3172 142 7570 7569 7571 # SOLV-2380-TIP3-H1-HT SOLV-2380-TIP3-OH2-OT SOLV-2380-TIP3-H2-HT - 3173 142 7573 7572 7574 # SOLV-2381-TIP3-H1-HT SOLV-2381-TIP3-OH2-OT SOLV-2381-TIP3-H2-HT - 3174 142 7576 7575 7577 # SOLV-2382-TIP3-H1-HT SOLV-2382-TIP3-OH2-OT SOLV-2382-TIP3-H2-HT - 3175 142 7579 7578 7580 # SOLV-2383-TIP3-H1-HT SOLV-2383-TIP3-OH2-OT SOLV-2383-TIP3-H2-HT - 3176 142 7582 7581 7583 # SOLV-2384-TIP3-H1-HT SOLV-2384-TIP3-OH2-OT SOLV-2384-TIP3-H2-HT - 3177 142 7585 7584 7586 # SOLV-2385-TIP3-H1-HT SOLV-2385-TIP3-OH2-OT SOLV-2385-TIP3-H2-HT - 3178 142 7588 7587 7589 # SOLV-2386-TIP3-H1-HT SOLV-2386-TIP3-OH2-OT SOLV-2386-TIP3-H2-HT - 3179 142 7591 7590 7592 # SOLV-2387-TIP3-H1-HT SOLV-2387-TIP3-OH2-OT SOLV-2387-TIP3-H2-HT - 3180 142 7594 7593 7595 # SOLV-2388-TIP3-H1-HT SOLV-2388-TIP3-OH2-OT SOLV-2388-TIP3-H2-HT - 3181 142 7597 7596 7598 # SOLV-2389-TIP3-H1-HT SOLV-2389-TIP3-OH2-OT SOLV-2389-TIP3-H2-HT - 3182 142 7600 7599 7601 # SOLV-2390-TIP3-H1-HT SOLV-2390-TIP3-OH2-OT SOLV-2390-TIP3-H2-HT - 3183 142 7603 7602 7604 # SOLV-2391-TIP3-H1-HT SOLV-2391-TIP3-OH2-OT SOLV-2391-TIP3-H2-HT - 3184 142 7606 7605 7607 # SOLV-2392-TIP3-H1-HT SOLV-2392-TIP3-OH2-OT SOLV-2392-TIP3-H2-HT - 3185 142 7609 7608 7610 # SOLV-2393-TIP3-H1-HT SOLV-2393-TIP3-OH2-OT SOLV-2393-TIP3-H2-HT - 3186 142 7612 7611 7613 # SOLV-2394-TIP3-H1-HT SOLV-2394-TIP3-OH2-OT SOLV-2394-TIP3-H2-HT - 3187 142 7615 7614 7616 # SOLV-2395-TIP3-H1-HT SOLV-2395-TIP3-OH2-OT SOLV-2395-TIP3-H2-HT - 3188 142 7618 7617 7619 # SOLV-2396-TIP3-H1-HT SOLV-2396-TIP3-OH2-OT SOLV-2396-TIP3-H2-HT - 3189 142 7621 7620 7622 # SOLV-2397-TIP3-H1-HT SOLV-2397-TIP3-OH2-OT SOLV-2397-TIP3-H2-HT - 3190 142 7624 7623 7625 # SOLV-2398-TIP3-H1-HT SOLV-2398-TIP3-OH2-OT SOLV-2398-TIP3-H2-HT - 3191 142 7627 7626 7628 # SOLV-2399-TIP3-H1-HT SOLV-2399-TIP3-OH2-OT SOLV-2399-TIP3-H2-HT - 3192 142 7630 7629 7631 # SOLV-2400-TIP3-H1-HT SOLV-2400-TIP3-OH2-OT SOLV-2400-TIP3-H2-HT - 3193 142 7633 7632 7634 # SOLV-2401-TIP3-H1-HT SOLV-2401-TIP3-OH2-OT SOLV-2401-TIP3-H2-HT - 3194 142 7636 7635 7637 # SOLV-2402-TIP3-H1-HT SOLV-2402-TIP3-OH2-OT SOLV-2402-TIP3-H2-HT - 3195 142 7639 7638 7640 # SOLV-2403-TIP3-H1-HT SOLV-2403-TIP3-OH2-OT SOLV-2403-TIP3-H2-HT - 3196 142 7642 7641 7643 # SOLV-2404-TIP3-H1-HT SOLV-2404-TIP3-OH2-OT SOLV-2404-TIP3-H2-HT - 3197 142 7645 7644 7646 # SOLV-2405-TIP3-H1-HT SOLV-2405-TIP3-OH2-OT SOLV-2405-TIP3-H2-HT - 3198 142 7648 7647 7649 # SOLV-2406-TIP3-H1-HT SOLV-2406-TIP3-OH2-OT SOLV-2406-TIP3-H2-HT - 3199 142 7651 7650 7652 # SOLV-2407-TIP3-H1-HT SOLV-2407-TIP3-OH2-OT SOLV-2407-TIP3-H2-HT - 3200 142 7654 7653 7655 # SOLV-2408-TIP3-H1-HT SOLV-2408-TIP3-OH2-OT SOLV-2408-TIP3-H2-HT - 3201 142 7657 7656 7658 # SOLV-2409-TIP3-H1-HT SOLV-2409-TIP3-OH2-OT SOLV-2409-TIP3-H2-HT - 3202 142 7660 7659 7661 # SOLV-2410-TIP3-H1-HT SOLV-2410-TIP3-OH2-OT SOLV-2410-TIP3-H2-HT - 3203 142 7663 7662 7664 # SOLV-2411-TIP3-H1-HT SOLV-2411-TIP3-OH2-OT SOLV-2411-TIP3-H2-HT - 3204 142 7666 7665 7667 # SOLV-2412-TIP3-H1-HT SOLV-2412-TIP3-OH2-OT SOLV-2412-TIP3-H2-HT - 3205 142 7669 7668 7670 # SOLV-2413-TIP3-H1-HT SOLV-2413-TIP3-OH2-OT SOLV-2413-TIP3-H2-HT - 3206 142 7672 7671 7673 # SOLV-2414-TIP3-H1-HT SOLV-2414-TIP3-OH2-OT SOLV-2414-TIP3-H2-HT - 3207 142 7675 7674 7676 # SOLV-2415-TIP3-H1-HT SOLV-2415-TIP3-OH2-OT SOLV-2415-TIP3-H2-HT - 3208 142 7678 7677 7679 # SOLV-2416-TIP3-H1-HT SOLV-2416-TIP3-OH2-OT SOLV-2416-TIP3-H2-HT - 3209 142 7681 7680 7682 # SOLV-2417-TIP3-H1-HT SOLV-2417-TIP3-OH2-OT SOLV-2417-TIP3-H2-HT - 3210 142 7684 7683 7685 # SOLV-2418-TIP3-H1-HT SOLV-2418-TIP3-OH2-OT SOLV-2418-TIP3-H2-HT - 3211 142 7687 7686 7688 # SOLV-2419-TIP3-H1-HT SOLV-2419-TIP3-OH2-OT SOLV-2419-TIP3-H2-HT - 3212 142 7690 7689 7691 # SOLV-2420-TIP3-H1-HT SOLV-2420-TIP3-OH2-OT SOLV-2420-TIP3-H2-HT - 3213 142 7693 7692 7694 # SOLV-2421-TIP3-H1-HT SOLV-2421-TIP3-OH2-OT SOLV-2421-TIP3-H2-HT - 3214 142 7696 7695 7697 # SOLV-2422-TIP3-H1-HT SOLV-2422-TIP3-OH2-OT SOLV-2422-TIP3-H2-HT - 3215 142 7699 7698 7700 # SOLV-2423-TIP3-H1-HT SOLV-2423-TIP3-OH2-OT SOLV-2423-TIP3-H2-HT - 3216 142 7702 7701 7703 # SOLV-2424-TIP3-H1-HT SOLV-2424-TIP3-OH2-OT SOLV-2424-TIP3-H2-HT - 3217 142 7705 7704 7706 # SOLV-2425-TIP3-H1-HT SOLV-2425-TIP3-OH2-OT SOLV-2425-TIP3-H2-HT - 3218 142 7708 7707 7709 # SOLV-2426-TIP3-H1-HT SOLV-2426-TIP3-OH2-OT SOLV-2426-TIP3-H2-HT - 3219 142 7711 7710 7712 # SOLV-2427-TIP3-H1-HT SOLV-2427-TIP3-OH2-OT SOLV-2427-TIP3-H2-HT - 3220 142 7714 7713 7715 # SOLV-2428-TIP3-H1-HT SOLV-2428-TIP3-OH2-OT SOLV-2428-TIP3-H2-HT - 3221 142 7717 7716 7718 # SOLV-2429-TIP3-H1-HT SOLV-2429-TIP3-OH2-OT SOLV-2429-TIP3-H2-HT - 3222 142 7720 7719 7721 # SOLV-2430-TIP3-H1-HT SOLV-2430-TIP3-OH2-OT SOLV-2430-TIP3-H2-HT - 3223 142 7723 7722 7724 # SOLV-2431-TIP3-H1-HT SOLV-2431-TIP3-OH2-OT SOLV-2431-TIP3-H2-HT - 3224 142 7726 7725 7727 # SOLV-2432-TIP3-H1-HT SOLV-2432-TIP3-OH2-OT SOLV-2432-TIP3-H2-HT - 3225 142 7729 7728 7730 # SOLV-2433-TIP3-H1-HT SOLV-2433-TIP3-OH2-OT SOLV-2433-TIP3-H2-HT - 3226 142 7732 7731 7733 # SOLV-2434-TIP3-H1-HT SOLV-2434-TIP3-OH2-OT SOLV-2434-TIP3-H2-HT - 3227 142 7735 7734 7736 # SOLV-2435-TIP3-H1-HT SOLV-2435-TIP3-OH2-OT SOLV-2435-TIP3-H2-HT - 3228 142 7738 7737 7739 # SOLV-2436-TIP3-H1-HT SOLV-2436-TIP3-OH2-OT SOLV-2436-TIP3-H2-HT - 3229 142 7741 7740 7742 # SOLV-2437-TIP3-H1-HT SOLV-2437-TIP3-OH2-OT SOLV-2437-TIP3-H2-HT - 3230 142 7744 7743 7745 # SOLV-2438-TIP3-H1-HT SOLV-2438-TIP3-OH2-OT SOLV-2438-TIP3-H2-HT - 3231 142 7747 7746 7748 # SOLV-2439-TIP3-H1-HT SOLV-2439-TIP3-OH2-OT SOLV-2439-TIP3-H2-HT - 3232 142 7750 7749 7751 # SOLV-2440-TIP3-H1-HT SOLV-2440-TIP3-OH2-OT SOLV-2440-TIP3-H2-HT - 3233 142 7753 7752 7754 # SOLV-2441-TIP3-H1-HT SOLV-2441-TIP3-OH2-OT SOLV-2441-TIP3-H2-HT - 3234 142 7756 7755 7757 # SOLV-2442-TIP3-H1-HT SOLV-2442-TIP3-OH2-OT SOLV-2442-TIP3-H2-HT - 3235 142 7759 7758 7760 # SOLV-2443-TIP3-H1-HT SOLV-2443-TIP3-OH2-OT SOLV-2443-TIP3-H2-HT - 3236 142 7762 7761 7763 # SOLV-2444-TIP3-H1-HT SOLV-2444-TIP3-OH2-OT SOLV-2444-TIP3-H2-HT - 3237 142 7765 7764 7766 # SOLV-2445-TIP3-H1-HT SOLV-2445-TIP3-OH2-OT SOLV-2445-TIP3-H2-HT - 3238 142 7768 7767 7769 # SOLV-2446-TIP3-H1-HT SOLV-2446-TIP3-OH2-OT SOLV-2446-TIP3-H2-HT - 3239 142 7771 7770 7772 # SOLV-2447-TIP3-H1-HT SOLV-2447-TIP3-OH2-OT SOLV-2447-TIP3-H2-HT - 3240 142 7774 7773 7775 # SOLV-2448-TIP3-H1-HT SOLV-2448-TIP3-OH2-OT SOLV-2448-TIP3-H2-HT - 3241 142 7777 7776 7778 # SOLV-2449-TIP3-H1-HT SOLV-2449-TIP3-OH2-OT SOLV-2449-TIP3-H2-HT - 3242 142 7780 7779 7781 # SOLV-2450-TIP3-H1-HT SOLV-2450-TIP3-OH2-OT SOLV-2450-TIP3-H2-HT - 3243 142 7783 7782 7784 # SOLV-2451-TIP3-H1-HT SOLV-2451-TIP3-OH2-OT SOLV-2451-TIP3-H2-HT - 3244 142 7786 7785 7787 # SOLV-2452-TIP3-H1-HT SOLV-2452-TIP3-OH2-OT SOLV-2452-TIP3-H2-HT - 3245 142 7789 7788 7790 # SOLV-2453-TIP3-H1-HT SOLV-2453-TIP3-OH2-OT SOLV-2453-TIP3-H2-HT - 3246 142 7792 7791 7793 # SOLV-2454-TIP3-H1-HT SOLV-2454-TIP3-OH2-OT SOLV-2454-TIP3-H2-HT - 3247 142 7795 7794 7796 # SOLV-2455-TIP3-H1-HT SOLV-2455-TIP3-OH2-OT SOLV-2455-TIP3-H2-HT - 3248 142 7798 7797 7799 # SOLV-2456-TIP3-H1-HT SOLV-2456-TIP3-OH2-OT SOLV-2456-TIP3-H2-HT - 3249 142 7801 7800 7802 # SOLV-2457-TIP3-H1-HT SOLV-2457-TIP3-OH2-OT SOLV-2457-TIP3-H2-HT - 3250 142 7804 7803 7805 # SOLV-2458-TIP3-H1-HT SOLV-2458-TIP3-OH2-OT SOLV-2458-TIP3-H2-HT - 3251 142 7807 7806 7808 # SOLV-2459-TIP3-H1-HT SOLV-2459-TIP3-OH2-OT SOLV-2459-TIP3-H2-HT - 3252 142 7810 7809 7811 # SOLV-2460-TIP3-H1-HT SOLV-2460-TIP3-OH2-OT SOLV-2460-TIP3-H2-HT - 3253 142 7813 7812 7814 # SOLV-2461-TIP3-H1-HT SOLV-2461-TIP3-OH2-OT SOLV-2461-TIP3-H2-HT - 3254 142 7816 7815 7817 # SOLV-2462-TIP3-H1-HT SOLV-2462-TIP3-OH2-OT SOLV-2462-TIP3-H2-HT - 3255 142 7819 7818 7820 # SOLV-2463-TIP3-H1-HT SOLV-2463-TIP3-OH2-OT SOLV-2463-TIP3-H2-HT - 3256 142 7822 7821 7823 # SOLV-2464-TIP3-H1-HT SOLV-2464-TIP3-OH2-OT SOLV-2464-TIP3-H2-HT - 3257 142 7825 7824 7826 # SOLV-2465-TIP3-H1-HT SOLV-2465-TIP3-OH2-OT SOLV-2465-TIP3-H2-HT - 3258 142 7828 7827 7829 # SOLV-2466-TIP3-H1-HT SOLV-2466-TIP3-OH2-OT SOLV-2466-TIP3-H2-HT - 3259 142 7831 7830 7832 # SOLV-2467-TIP3-H1-HT SOLV-2467-TIP3-OH2-OT SOLV-2467-TIP3-H2-HT - 3260 142 7834 7833 7835 # SOLV-2468-TIP3-H1-HT SOLV-2468-TIP3-OH2-OT SOLV-2468-TIP3-H2-HT - 3261 142 7837 7836 7838 # SOLV-2469-TIP3-H1-HT SOLV-2469-TIP3-OH2-OT SOLV-2469-TIP3-H2-HT - 3262 142 7840 7839 7841 # SOLV-2470-TIP3-H1-HT SOLV-2470-TIP3-OH2-OT SOLV-2470-TIP3-H2-HT - 3263 142 7843 7842 7844 # SOLV-2471-TIP3-H1-HT SOLV-2471-TIP3-OH2-OT SOLV-2471-TIP3-H2-HT - 3264 142 7846 7845 7847 # SOLV-2472-TIP3-H1-HT SOLV-2472-TIP3-OH2-OT SOLV-2472-TIP3-H2-HT - 3265 142 7849 7848 7850 # SOLV-2473-TIP3-H1-HT SOLV-2473-TIP3-OH2-OT SOLV-2473-TIP3-H2-HT - 3266 142 7852 7851 7853 # SOLV-2474-TIP3-H1-HT SOLV-2474-TIP3-OH2-OT SOLV-2474-TIP3-H2-HT - 3267 142 7855 7854 7856 # SOLV-2475-TIP3-H1-HT SOLV-2475-TIP3-OH2-OT SOLV-2475-TIP3-H2-HT - 3268 142 7858 7857 7859 # SOLV-2476-TIP3-H1-HT SOLV-2476-TIP3-OH2-OT SOLV-2476-TIP3-H2-HT - 3269 142 7861 7860 7862 # SOLV-2477-TIP3-H1-HT SOLV-2477-TIP3-OH2-OT SOLV-2477-TIP3-H2-HT - 3270 142 7864 7863 7865 # SOLV-2478-TIP3-H1-HT SOLV-2478-TIP3-OH2-OT SOLV-2478-TIP3-H2-HT - 3271 142 7867 7866 7868 # SOLV-2479-TIP3-H1-HT SOLV-2479-TIP3-OH2-OT SOLV-2479-TIP3-H2-HT - 3272 142 7870 7869 7871 # SOLV-2480-TIP3-H1-HT SOLV-2480-TIP3-OH2-OT SOLV-2480-TIP3-H2-HT - 3273 142 7873 7872 7874 # SOLV-2481-TIP3-H1-HT SOLV-2481-TIP3-OH2-OT SOLV-2481-TIP3-H2-HT - 3274 142 7876 7875 7877 # SOLV-2482-TIP3-H1-HT SOLV-2482-TIP3-OH2-OT SOLV-2482-TIP3-H2-HT - 3275 142 7879 7878 7880 # SOLV-2483-TIP3-H1-HT SOLV-2483-TIP3-OH2-OT SOLV-2483-TIP3-H2-HT - 3276 142 7882 7881 7883 # SOLV-2484-TIP3-H1-HT SOLV-2484-TIP3-OH2-OT SOLV-2484-TIP3-H2-HT - 3277 142 7885 7884 7886 # SOLV-2485-TIP3-H1-HT SOLV-2485-TIP3-OH2-OT SOLV-2485-TIP3-H2-HT - 3278 142 7888 7887 7889 # SOLV-2486-TIP3-H1-HT SOLV-2486-TIP3-OH2-OT SOLV-2486-TIP3-H2-HT - 3279 142 7891 7890 7892 # SOLV-2487-TIP3-H1-HT SOLV-2487-TIP3-OH2-OT SOLV-2487-TIP3-H2-HT - 3280 142 7894 7893 7895 # SOLV-2488-TIP3-H1-HT SOLV-2488-TIP3-OH2-OT SOLV-2488-TIP3-H2-HT - 3281 142 7897 7896 7898 # SOLV-2489-TIP3-H1-HT SOLV-2489-TIP3-OH2-OT SOLV-2489-TIP3-H2-HT - 3282 142 7900 7899 7901 # SOLV-2490-TIP3-H1-HT SOLV-2490-TIP3-OH2-OT SOLV-2490-TIP3-H2-HT - 3283 142 7903 7902 7904 # SOLV-2491-TIP3-H1-HT SOLV-2491-TIP3-OH2-OT SOLV-2491-TIP3-H2-HT - 3284 142 7906 7905 7907 # SOLV-2492-TIP3-H1-HT SOLV-2492-TIP3-OH2-OT SOLV-2492-TIP3-H2-HT - 3285 142 7909 7908 7910 # SOLV-2493-TIP3-H1-HT SOLV-2493-TIP3-OH2-OT SOLV-2493-TIP3-H2-HT - 3286 142 7912 7911 7913 # SOLV-2494-TIP3-H1-HT SOLV-2494-TIP3-OH2-OT SOLV-2494-TIP3-H2-HT - 3287 142 7915 7914 7916 # SOLV-2495-TIP3-H1-HT SOLV-2495-TIP3-OH2-OT SOLV-2495-TIP3-H2-HT - 3288 142 7918 7917 7919 # SOLV-2496-TIP3-H1-HT SOLV-2496-TIP3-OH2-OT SOLV-2496-TIP3-H2-HT - 3289 142 7921 7920 7922 # SOLV-2497-TIP3-H1-HT SOLV-2497-TIP3-OH2-OT SOLV-2497-TIP3-H2-HT - 3290 142 7924 7923 7925 # SOLV-2498-TIP3-H1-HT SOLV-2498-TIP3-OH2-OT SOLV-2498-TIP3-H2-HT - 3291 142 7927 7926 7928 # SOLV-2499-TIP3-H1-HT SOLV-2499-TIP3-OH2-OT SOLV-2499-TIP3-H2-HT - 3292 142 7930 7929 7931 # SOLV-2500-TIP3-H1-HT SOLV-2500-TIP3-OH2-OT SOLV-2500-TIP3-H2-HT - 3293 142 7933 7932 7934 # SOLV-2501-TIP3-H1-HT SOLV-2501-TIP3-OH2-OT SOLV-2501-TIP3-H2-HT - 3294 142 7936 7935 7937 # SOLV-2502-TIP3-H1-HT SOLV-2502-TIP3-OH2-OT SOLV-2502-TIP3-H2-HT - 3295 142 7939 7938 7940 # SOLV-2503-TIP3-H1-HT SOLV-2503-TIP3-OH2-OT SOLV-2503-TIP3-H2-HT - 3296 142 7942 7941 7943 # SOLV-2504-TIP3-H1-HT SOLV-2504-TIP3-OH2-OT SOLV-2504-TIP3-H2-HT - 3297 142 7945 7944 7946 # SOLV-2505-TIP3-H1-HT SOLV-2505-TIP3-OH2-OT SOLV-2505-TIP3-H2-HT - 3298 142 7948 7947 7949 # SOLV-2506-TIP3-H1-HT SOLV-2506-TIP3-OH2-OT SOLV-2506-TIP3-H2-HT - 3299 142 7951 7950 7952 # SOLV-2507-TIP3-H1-HT SOLV-2507-TIP3-OH2-OT SOLV-2507-TIP3-H2-HT - 3300 142 7954 7953 7955 # SOLV-2508-TIP3-H1-HT SOLV-2508-TIP3-OH2-OT SOLV-2508-TIP3-H2-HT - 3301 142 7957 7956 7958 # SOLV-2509-TIP3-H1-HT SOLV-2509-TIP3-OH2-OT SOLV-2509-TIP3-H2-HT - 3302 142 7960 7959 7961 # SOLV-2510-TIP3-H1-HT SOLV-2510-TIP3-OH2-OT SOLV-2510-TIP3-H2-HT - 3303 142 7963 7962 7964 # SOLV-2511-TIP3-H1-HT SOLV-2511-TIP3-OH2-OT SOLV-2511-TIP3-H2-HT - 3304 142 7966 7965 7967 # SOLV-2512-TIP3-H1-HT SOLV-2512-TIP3-OH2-OT SOLV-2512-TIP3-H2-HT - 3305 142 7969 7968 7970 # SOLV-2513-TIP3-H1-HT SOLV-2513-TIP3-OH2-OT SOLV-2513-TIP3-H2-HT - 3306 142 7972 7971 7973 # SOLV-2514-TIP3-H1-HT SOLV-2514-TIP3-OH2-OT SOLV-2514-TIP3-H2-HT - 3307 142 7975 7974 7976 # SOLV-2515-TIP3-H1-HT SOLV-2515-TIP3-OH2-OT SOLV-2515-TIP3-H2-HT - 3308 142 7978 7977 7979 # SOLV-2516-TIP3-H1-HT SOLV-2516-TIP3-OH2-OT SOLV-2516-TIP3-H2-HT - 3309 142 7981 7980 7982 # SOLV-2517-TIP3-H1-HT SOLV-2517-TIP3-OH2-OT SOLV-2517-TIP3-H2-HT - 3310 142 7984 7983 7985 # SOLV-2518-TIP3-H1-HT SOLV-2518-TIP3-OH2-OT SOLV-2518-TIP3-H2-HT - 3311 142 7987 7986 7988 # SOLV-2519-TIP3-H1-HT SOLV-2519-TIP3-OH2-OT SOLV-2519-TIP3-H2-HT - 3312 142 7990 7989 7991 # SOLV-2520-TIP3-H1-HT SOLV-2520-TIP3-OH2-OT SOLV-2520-TIP3-H2-HT - 3313 142 7993 7992 7994 # SOLV-2521-TIP3-H1-HT SOLV-2521-TIP3-OH2-OT SOLV-2521-TIP3-H2-HT - 3314 142 7996 7995 7997 # SOLV-2522-TIP3-H1-HT SOLV-2522-TIP3-OH2-OT SOLV-2522-TIP3-H2-HT - 3315 142 7999 7998 8000 # SOLV-2523-TIP3-H1-HT SOLV-2523-TIP3-OH2-OT SOLV-2523-TIP3-H2-HT - 3316 142 8002 8001 8003 # SOLV-2524-TIP3-H1-HT SOLV-2524-TIP3-OH2-OT SOLV-2524-TIP3-H2-HT - 3317 142 8005 8004 8006 # SOLV-2525-TIP3-H1-HT SOLV-2525-TIP3-OH2-OT SOLV-2525-TIP3-H2-HT - 3318 142 8008 8007 8009 # SOLV-2526-TIP3-H1-HT SOLV-2526-TIP3-OH2-OT SOLV-2526-TIP3-H2-HT - 3319 142 8011 8010 8012 # SOLV-2527-TIP3-H1-HT SOLV-2527-TIP3-OH2-OT SOLV-2527-TIP3-H2-HT - 3320 142 8014 8013 8015 # SOLV-2528-TIP3-H1-HT SOLV-2528-TIP3-OH2-OT SOLV-2528-TIP3-H2-HT - 3321 142 8017 8016 8018 # SOLV-2529-TIP3-H1-HT SOLV-2529-TIP3-OH2-OT SOLV-2529-TIP3-H2-HT - 3322 142 8020 8019 8021 # SOLV-2530-TIP3-H1-HT SOLV-2530-TIP3-OH2-OT SOLV-2530-TIP3-H2-HT - 3323 142 8023 8022 8024 # SOLV-2531-TIP3-H1-HT SOLV-2531-TIP3-OH2-OT SOLV-2531-TIP3-H2-HT - 3324 142 8026 8025 8027 # SOLV-2532-TIP3-H1-HT SOLV-2532-TIP3-OH2-OT SOLV-2532-TIP3-H2-HT - 3325 142 8029 8028 8030 # SOLV-2533-TIP3-H1-HT SOLV-2533-TIP3-OH2-OT SOLV-2533-TIP3-H2-HT - 3326 142 8032 8031 8033 # SOLV-2534-TIP3-H1-HT SOLV-2534-TIP3-OH2-OT SOLV-2534-TIP3-H2-HT - 3327 142 8035 8034 8036 # SOLV-2535-TIP3-H1-HT SOLV-2535-TIP3-OH2-OT SOLV-2535-TIP3-H2-HT - 3328 142 8038 8037 8039 # SOLV-2536-TIP3-H1-HT SOLV-2536-TIP3-OH2-OT SOLV-2536-TIP3-H2-HT - 3329 142 8041 8040 8042 # SOLV-2537-TIP3-H1-HT SOLV-2537-TIP3-OH2-OT SOLV-2537-TIP3-H2-HT - 3330 142 8044 8043 8045 # SOLV-2538-TIP3-H1-HT SOLV-2538-TIP3-OH2-OT SOLV-2538-TIP3-H2-HT - 3331 142 8047 8046 8048 # SOLV-2539-TIP3-H1-HT SOLV-2539-TIP3-OH2-OT SOLV-2539-TIP3-H2-HT - 3332 142 8050 8049 8051 # SOLV-2540-TIP3-H1-HT SOLV-2540-TIP3-OH2-OT SOLV-2540-TIP3-H2-HT - 3333 142 8053 8052 8054 # SOLV-2541-TIP3-H1-HT SOLV-2541-TIP3-OH2-OT SOLV-2541-TIP3-H2-HT - 3334 142 8056 8055 8057 # SOLV-2542-TIP3-H1-HT SOLV-2542-TIP3-OH2-OT SOLV-2542-TIP3-H2-HT - 3335 142 8059 8058 8060 # SOLV-2543-TIP3-H1-HT SOLV-2543-TIP3-OH2-OT SOLV-2543-TIP3-H2-HT - 3336 142 8062 8061 8063 # SOLV-2544-TIP3-H1-HT SOLV-2544-TIP3-OH2-OT SOLV-2544-TIP3-H2-HT - 3337 142 8065 8064 8066 # SOLV-2545-TIP3-H1-HT SOLV-2545-TIP3-OH2-OT SOLV-2545-TIP3-H2-HT - 3338 142 8068 8067 8069 # SOLV-2546-TIP3-H1-HT SOLV-2546-TIP3-OH2-OT SOLV-2546-TIP3-H2-HT - 3339 142 8071 8070 8072 # SOLV-2547-TIP3-H1-HT SOLV-2547-TIP3-OH2-OT SOLV-2547-TIP3-H2-HT - 3340 142 8074 8073 8075 # SOLV-2548-TIP3-H1-HT SOLV-2548-TIP3-OH2-OT SOLV-2548-TIP3-H2-HT - 3341 142 8077 8076 8078 # SOLV-2549-TIP3-H1-HT SOLV-2549-TIP3-OH2-OT SOLV-2549-TIP3-H2-HT - 3342 142 8080 8079 8081 # SOLV-2550-TIP3-H1-HT SOLV-2550-TIP3-OH2-OT SOLV-2550-TIP3-H2-HT - 3343 142 8083 8082 8084 # SOLV-2551-TIP3-H1-HT SOLV-2551-TIP3-OH2-OT SOLV-2551-TIP3-H2-HT - 3344 142 8086 8085 8087 # SOLV-2552-TIP3-H1-HT SOLV-2552-TIP3-OH2-OT SOLV-2552-TIP3-H2-HT - 3345 142 8089 8088 8090 # SOLV-2553-TIP3-H1-HT SOLV-2553-TIP3-OH2-OT SOLV-2553-TIP3-H2-HT - 3346 142 8092 8091 8093 # SOLV-2554-TIP3-H1-HT SOLV-2554-TIP3-OH2-OT SOLV-2554-TIP3-H2-HT - 3347 142 8095 8094 8096 # SOLV-2555-TIP3-H1-HT SOLV-2555-TIP3-OH2-OT SOLV-2555-TIP3-H2-HT - 3348 142 8098 8097 8099 # SOLV-2556-TIP3-H1-HT SOLV-2556-TIP3-OH2-OT SOLV-2556-TIP3-H2-HT - 3349 142 8101 8100 8102 # SOLV-2557-TIP3-H1-HT SOLV-2557-TIP3-OH2-OT SOLV-2557-TIP3-H2-HT - 3350 142 8104 8103 8105 # SOLV-2558-TIP3-H1-HT SOLV-2558-TIP3-OH2-OT SOLV-2558-TIP3-H2-HT - 3351 142 8107 8106 8108 # SOLV-2559-TIP3-H1-HT SOLV-2559-TIP3-OH2-OT SOLV-2559-TIP3-H2-HT - 3352 142 8110 8109 8111 # SOLV-2560-TIP3-H1-HT SOLV-2560-TIP3-OH2-OT SOLV-2560-TIP3-H2-HT - 3353 142 8113 8112 8114 # SOLV-2561-TIP3-H1-HT SOLV-2561-TIP3-OH2-OT SOLV-2561-TIP3-H2-HT - 3354 142 8116 8115 8117 # SOLV-2562-TIP3-H1-HT SOLV-2562-TIP3-OH2-OT SOLV-2562-TIP3-H2-HT - 3355 142 8119 8118 8120 # SOLV-2563-TIP3-H1-HT SOLV-2563-TIP3-OH2-OT SOLV-2563-TIP3-H2-HT - 3356 142 8122 8121 8123 # SOLV-2564-TIP3-H1-HT SOLV-2564-TIP3-OH2-OT SOLV-2564-TIP3-H2-HT - 3357 142 8125 8124 8126 # SOLV-2565-TIP3-H1-HT SOLV-2565-TIP3-OH2-OT SOLV-2565-TIP3-H2-HT - 3358 142 8128 8127 8129 # SOLV-2566-TIP3-H1-HT SOLV-2566-TIP3-OH2-OT SOLV-2566-TIP3-H2-HT - 3359 142 8131 8130 8132 # SOLV-2567-TIP3-H1-HT SOLV-2567-TIP3-OH2-OT SOLV-2567-TIP3-H2-HT - 3360 142 8134 8133 8135 # SOLV-2568-TIP3-H1-HT SOLV-2568-TIP3-OH2-OT SOLV-2568-TIP3-H2-HT - 3361 142 8137 8136 8138 # SOLV-2569-TIP3-H1-HT SOLV-2569-TIP3-OH2-OT SOLV-2569-TIP3-H2-HT - 3362 142 8140 8139 8141 # SOLV-2570-TIP3-H1-HT SOLV-2570-TIP3-OH2-OT SOLV-2570-TIP3-H2-HT - 3363 142 8143 8142 8144 # SOLV-2571-TIP3-H1-HT SOLV-2571-TIP3-OH2-OT SOLV-2571-TIP3-H2-HT - 3364 142 8146 8145 8147 # SOLV-2572-TIP3-H1-HT SOLV-2572-TIP3-OH2-OT SOLV-2572-TIP3-H2-HT - 3365 142 8149 8148 8150 # SOLV-2573-TIP3-H1-HT SOLV-2573-TIP3-OH2-OT SOLV-2573-TIP3-H2-HT - 3366 142 8152 8151 8153 # SOLV-2574-TIP3-H1-HT SOLV-2574-TIP3-OH2-OT SOLV-2574-TIP3-H2-HT - 3367 142 8155 8154 8156 # SOLV-2575-TIP3-H1-HT SOLV-2575-TIP3-OH2-OT SOLV-2575-TIP3-H2-HT - 3368 142 8158 8157 8159 # SOLV-2576-TIP3-H1-HT SOLV-2576-TIP3-OH2-OT SOLV-2576-TIP3-H2-HT - 3369 142 8161 8160 8162 # SOLV-2577-TIP3-H1-HT SOLV-2577-TIP3-OH2-OT SOLV-2577-TIP3-H2-HT - 3370 142 8164 8163 8165 # SOLV-2578-TIP3-H1-HT SOLV-2578-TIP3-OH2-OT SOLV-2578-TIP3-H2-HT - 3371 142 8167 8166 8168 # SOLV-2579-TIP3-H1-HT SOLV-2579-TIP3-OH2-OT SOLV-2579-TIP3-H2-HT - 3372 142 8170 8169 8171 # SOLV-2580-TIP3-H1-HT SOLV-2580-TIP3-OH2-OT SOLV-2580-TIP3-H2-HT - 3373 142 8173 8172 8174 # SOLV-2581-TIP3-H1-HT SOLV-2581-TIP3-OH2-OT SOLV-2581-TIP3-H2-HT - 3374 142 8176 8175 8177 # SOLV-2582-TIP3-H1-HT SOLV-2582-TIP3-OH2-OT SOLV-2582-TIP3-H2-HT - 3375 142 8179 8178 8180 # SOLV-2583-TIP3-H1-HT SOLV-2583-TIP3-OH2-OT SOLV-2583-TIP3-H2-HT - 3376 142 8182 8181 8183 # SOLV-2584-TIP3-H1-HT SOLV-2584-TIP3-OH2-OT SOLV-2584-TIP3-H2-HT - 3377 142 8185 8184 8186 # SOLV-2585-TIP3-H1-HT SOLV-2585-TIP3-OH2-OT SOLV-2585-TIP3-H2-HT - 3378 142 8188 8187 8189 # SOLV-2586-TIP3-H1-HT SOLV-2586-TIP3-OH2-OT SOLV-2586-TIP3-H2-HT - 3379 142 8191 8190 8192 # SOLV-2587-TIP3-H1-HT SOLV-2587-TIP3-OH2-OT SOLV-2587-TIP3-H2-HT - 3380 142 8194 8193 8195 # SOLV-2588-TIP3-H1-HT SOLV-2588-TIP3-OH2-OT SOLV-2588-TIP3-H2-HT - 3381 142 8197 8196 8198 # SOLV-2589-TIP3-H1-HT SOLV-2589-TIP3-OH2-OT SOLV-2589-TIP3-H2-HT - 3382 142 8200 8199 8201 # SOLV-2590-TIP3-H1-HT SOLV-2590-TIP3-OH2-OT SOLV-2590-TIP3-H2-HT - 3383 142 8203 8202 8204 # SOLV-2591-TIP3-H1-HT SOLV-2591-TIP3-OH2-OT SOLV-2591-TIP3-H2-HT - 3384 142 8206 8205 8207 # SOLV-2592-TIP3-H1-HT SOLV-2592-TIP3-OH2-OT SOLV-2592-TIP3-H2-HT - 3385 142 8209 8208 8210 # SOLV-2593-TIP3-H1-HT SOLV-2593-TIP3-OH2-OT SOLV-2593-TIP3-H2-HT - 3386 142 8212 8211 8213 # SOLV-2594-TIP3-H1-HT SOLV-2594-TIP3-OH2-OT SOLV-2594-TIP3-H2-HT - 3387 142 8215 8214 8216 # SOLV-2595-TIP3-H1-HT SOLV-2595-TIP3-OH2-OT SOLV-2595-TIP3-H2-HT - 3388 142 8218 8217 8219 # SOLV-2596-TIP3-H1-HT SOLV-2596-TIP3-OH2-OT SOLV-2596-TIP3-H2-HT - 3389 142 8221 8220 8222 # SOLV-2597-TIP3-H1-HT SOLV-2597-TIP3-OH2-OT SOLV-2597-TIP3-H2-HT - 3390 142 8224 8223 8225 # SOLV-2598-TIP3-H1-HT SOLV-2598-TIP3-OH2-OT SOLV-2598-TIP3-H2-HT - 3391 142 8227 8226 8228 # SOLV-2599-TIP3-H1-HT SOLV-2599-TIP3-OH2-OT SOLV-2599-TIP3-H2-HT - 3392 142 8230 8229 8231 # SOLV-2600-TIP3-H1-HT SOLV-2600-TIP3-OH2-OT SOLV-2600-TIP3-H2-HT - 3393 142 8233 8232 8234 # SOLV-2601-TIP3-H1-HT SOLV-2601-TIP3-OH2-OT SOLV-2601-TIP3-H2-HT - 3394 142 8236 8235 8237 # SOLV-2602-TIP3-H1-HT SOLV-2602-TIP3-OH2-OT SOLV-2602-TIP3-H2-HT - 3395 142 8239 8238 8240 # SOLV-2603-TIP3-H1-HT SOLV-2603-TIP3-OH2-OT SOLV-2603-TIP3-H2-HT - 3396 142 8242 8241 8243 # SOLV-2604-TIP3-H1-HT SOLV-2604-TIP3-OH2-OT SOLV-2604-TIP3-H2-HT - 3397 142 8245 8244 8246 # SOLV-2605-TIP3-H1-HT SOLV-2605-TIP3-OH2-OT SOLV-2605-TIP3-H2-HT - 3398 142 8248 8247 8249 # SOLV-2606-TIP3-H1-HT SOLV-2606-TIP3-OH2-OT SOLV-2606-TIP3-H2-HT - 3399 142 8251 8250 8252 # SOLV-2607-TIP3-H1-HT SOLV-2607-TIP3-OH2-OT SOLV-2607-TIP3-H2-HT - 3400 142 8254 8253 8255 # SOLV-2608-TIP3-H1-HT SOLV-2608-TIP3-OH2-OT SOLV-2608-TIP3-H2-HT - 3401 142 8257 8256 8258 # SOLV-2609-TIP3-H1-HT SOLV-2609-TIP3-OH2-OT SOLV-2609-TIP3-H2-HT - 3402 142 8260 8259 8261 # SOLV-2610-TIP3-H1-HT SOLV-2610-TIP3-OH2-OT SOLV-2610-TIP3-H2-HT - 3403 142 8263 8262 8264 # SOLV-2611-TIP3-H1-HT SOLV-2611-TIP3-OH2-OT SOLV-2611-TIP3-H2-HT - 3404 142 8266 8265 8267 # SOLV-2612-TIP3-H1-HT SOLV-2612-TIP3-OH2-OT SOLV-2612-TIP3-H2-HT - 3405 142 8269 8268 8270 # SOLV-2613-TIP3-H1-HT SOLV-2613-TIP3-OH2-OT SOLV-2613-TIP3-H2-HT - 3406 142 8272 8271 8273 # SOLV-2614-TIP3-H1-HT SOLV-2614-TIP3-OH2-OT SOLV-2614-TIP3-H2-HT - 3407 142 8275 8274 8276 # SOLV-2615-TIP3-H1-HT SOLV-2615-TIP3-OH2-OT SOLV-2615-TIP3-H2-HT - 3408 142 8278 8277 8279 # SOLV-2616-TIP3-H1-HT SOLV-2616-TIP3-OH2-OT SOLV-2616-TIP3-H2-HT - 3409 142 8281 8280 8282 # SOLV-2617-TIP3-H1-HT SOLV-2617-TIP3-OH2-OT SOLV-2617-TIP3-H2-HT - 3410 142 8284 8283 8285 # SOLV-2618-TIP3-H1-HT SOLV-2618-TIP3-OH2-OT SOLV-2618-TIP3-H2-HT - 3411 142 8287 8286 8288 # SOLV-2619-TIP3-H1-HT SOLV-2619-TIP3-OH2-OT SOLV-2619-TIP3-H2-HT - 3412 142 8290 8289 8291 # SOLV-2620-TIP3-H1-HT SOLV-2620-TIP3-OH2-OT SOLV-2620-TIP3-H2-HT - 3413 142 8293 8292 8294 # SOLV-2621-TIP3-H1-HT SOLV-2621-TIP3-OH2-OT SOLV-2621-TIP3-H2-HT - 3414 142 8296 8295 8297 # SOLV-2622-TIP3-H1-HT SOLV-2622-TIP3-OH2-OT SOLV-2622-TIP3-H2-HT - 3415 142 8299 8298 8300 # SOLV-2623-TIP3-H1-HT SOLV-2623-TIP3-OH2-OT SOLV-2623-TIP3-H2-HT - 3416 142 8302 8301 8303 # SOLV-2624-TIP3-H1-HT SOLV-2624-TIP3-OH2-OT SOLV-2624-TIP3-H2-HT - 3417 142 8305 8304 8306 # SOLV-2625-TIP3-H1-HT SOLV-2625-TIP3-OH2-OT SOLV-2625-TIP3-H2-HT - 3418 142 8308 8307 8309 # SOLV-2626-TIP3-H1-HT SOLV-2626-TIP3-OH2-OT SOLV-2626-TIP3-H2-HT - 3419 142 8311 8310 8312 # SOLV-2627-TIP3-H1-HT SOLV-2627-TIP3-OH2-OT SOLV-2627-TIP3-H2-HT - 3420 142 8314 8313 8315 # SOLV-2628-TIP3-H1-HT SOLV-2628-TIP3-OH2-OT SOLV-2628-TIP3-H2-HT - 3421 142 8317 8316 8318 # SOLV-2629-TIP3-H1-HT SOLV-2629-TIP3-OH2-OT SOLV-2629-TIP3-H2-HT - 3422 142 8320 8319 8321 # SOLV-2630-TIP3-H1-HT SOLV-2630-TIP3-OH2-OT SOLV-2630-TIP3-H2-HT - 3423 142 8323 8322 8324 # SOLV-2631-TIP3-H1-HT SOLV-2631-TIP3-OH2-OT SOLV-2631-TIP3-H2-HT - 3424 142 8326 8325 8327 # SOLV-2632-TIP3-H1-HT SOLV-2632-TIP3-OH2-OT SOLV-2632-TIP3-H2-HT - 3425 142 8329 8328 8330 # SOLV-2633-TIP3-H1-HT SOLV-2633-TIP3-OH2-OT SOLV-2633-TIP3-H2-HT - 3426 142 8332 8331 8333 # SOLV-2634-TIP3-H1-HT SOLV-2634-TIP3-OH2-OT SOLV-2634-TIP3-H2-HT - 3427 142 8335 8334 8336 # SOLV-2635-TIP3-H1-HT SOLV-2635-TIP3-OH2-OT SOLV-2635-TIP3-H2-HT - 3428 142 8338 8337 8339 # SOLV-2636-TIP3-H1-HT SOLV-2636-TIP3-OH2-OT SOLV-2636-TIP3-H2-HT - 3429 142 8341 8340 8342 # SOLV-2637-TIP3-H1-HT SOLV-2637-TIP3-OH2-OT SOLV-2637-TIP3-H2-HT - 3430 142 8344 8343 8345 # SOLV-2638-TIP3-H1-HT SOLV-2638-TIP3-OH2-OT SOLV-2638-TIP3-H2-HT - 3431 142 8347 8346 8348 # SOLV-2639-TIP3-H1-HT SOLV-2639-TIP3-OH2-OT SOLV-2639-TIP3-H2-HT - 3432 142 8350 8349 8351 # SOLV-2640-TIP3-H1-HT SOLV-2640-TIP3-OH2-OT SOLV-2640-TIP3-H2-HT - 3433 142 8353 8352 8354 # SOLV-2641-TIP3-H1-HT SOLV-2641-TIP3-OH2-OT SOLV-2641-TIP3-H2-HT - 3434 142 8356 8355 8357 # SOLV-2642-TIP3-H1-HT SOLV-2642-TIP3-OH2-OT SOLV-2642-TIP3-H2-HT - 3435 142 8359 8358 8360 # SOLV-2643-TIP3-H1-HT SOLV-2643-TIP3-OH2-OT SOLV-2643-TIP3-H2-HT - 3436 142 8362 8361 8363 # SOLV-2644-TIP3-H1-HT SOLV-2644-TIP3-OH2-OT SOLV-2644-TIP3-H2-HT - 3437 142 8365 8364 8366 # SOLV-2645-TIP3-H1-HT SOLV-2645-TIP3-OH2-OT SOLV-2645-TIP3-H2-HT - 3438 142 8368 8367 8369 # SOLV-2646-TIP3-H1-HT SOLV-2646-TIP3-OH2-OT SOLV-2646-TIP3-H2-HT - 3439 142 8371 8370 8372 # SOLV-2647-TIP3-H1-HT SOLV-2647-TIP3-OH2-OT SOLV-2647-TIP3-H2-HT - 3440 142 8374 8373 8375 # SOLV-2648-TIP3-H1-HT SOLV-2648-TIP3-OH2-OT SOLV-2648-TIP3-H2-HT - 3441 142 8377 8376 8378 # SOLV-2649-TIP3-H1-HT SOLV-2649-TIP3-OH2-OT SOLV-2649-TIP3-H2-HT - 3442 142 8380 8379 8381 # SOLV-2650-TIP3-H1-HT SOLV-2650-TIP3-OH2-OT SOLV-2650-TIP3-H2-HT - 3443 142 8383 8382 8384 # SOLV-2651-TIP3-H1-HT SOLV-2651-TIP3-OH2-OT SOLV-2651-TIP3-H2-HT - 3444 142 8386 8385 8387 # SOLV-2652-TIP3-H1-HT SOLV-2652-TIP3-OH2-OT SOLV-2652-TIP3-H2-HT - 3445 142 8389 8388 8390 # SOLV-2653-TIP3-H1-HT SOLV-2653-TIP3-OH2-OT SOLV-2653-TIP3-H2-HT - 3446 142 8392 8391 8393 # SOLV-2654-TIP3-H1-HT SOLV-2654-TIP3-OH2-OT SOLV-2654-TIP3-H2-HT - 3447 142 8395 8394 8396 # SOLV-2655-TIP3-H1-HT SOLV-2655-TIP3-OH2-OT SOLV-2655-TIP3-H2-HT - 3448 142 8398 8397 8399 # SOLV-2656-TIP3-H1-HT SOLV-2656-TIP3-OH2-OT SOLV-2656-TIP3-H2-HT - 3449 142 8401 8400 8402 # SOLV-2657-TIP3-H1-HT SOLV-2657-TIP3-OH2-OT SOLV-2657-TIP3-H2-HT - 3450 142 8404 8403 8405 # SOLV-2658-TIP3-H1-HT SOLV-2658-TIP3-OH2-OT SOLV-2658-TIP3-H2-HT - 3451 142 8407 8406 8408 # SOLV-2659-TIP3-H1-HT SOLV-2659-TIP3-OH2-OT SOLV-2659-TIP3-H2-HT - 3452 142 8410 8409 8411 # SOLV-2660-TIP3-H1-HT SOLV-2660-TIP3-OH2-OT SOLV-2660-TIP3-H2-HT - 3453 142 8413 8412 8414 # SOLV-2661-TIP3-H1-HT SOLV-2661-TIP3-OH2-OT SOLV-2661-TIP3-H2-HT - 3454 142 8416 8415 8417 # SOLV-2662-TIP3-H1-HT SOLV-2662-TIP3-OH2-OT SOLV-2662-TIP3-H2-HT - 3455 142 8419 8418 8420 # SOLV-2663-TIP3-H1-HT SOLV-2663-TIP3-OH2-OT SOLV-2663-TIP3-H2-HT - 3456 142 8422 8421 8423 # SOLV-2664-TIP3-H1-HT SOLV-2664-TIP3-OH2-OT SOLV-2664-TIP3-H2-HT - 3457 142 8425 8424 8426 # SOLV-2665-TIP3-H1-HT SOLV-2665-TIP3-OH2-OT SOLV-2665-TIP3-H2-HT - 3458 142 8428 8427 8429 # SOLV-2666-TIP3-H1-HT SOLV-2666-TIP3-OH2-OT SOLV-2666-TIP3-H2-HT - 3459 142 8431 8430 8432 # SOLV-2667-TIP3-H1-HT SOLV-2667-TIP3-OH2-OT SOLV-2667-TIP3-H2-HT - 3460 142 8434 8433 8435 # SOLV-2668-TIP3-H1-HT SOLV-2668-TIP3-OH2-OT SOLV-2668-TIP3-H2-HT - 3461 142 8437 8436 8438 # SOLV-2669-TIP3-H1-HT SOLV-2669-TIP3-OH2-OT SOLV-2669-TIP3-H2-HT - 3462 142 8440 8439 8441 # SOLV-2670-TIP3-H1-HT SOLV-2670-TIP3-OH2-OT SOLV-2670-TIP3-H2-HT - 3463 142 8443 8442 8444 # SOLV-2671-TIP3-H1-HT SOLV-2671-TIP3-OH2-OT SOLV-2671-TIP3-H2-HT - 3464 142 8446 8445 8447 # SOLV-2672-TIP3-H1-HT SOLV-2672-TIP3-OH2-OT SOLV-2672-TIP3-H2-HT - 3465 142 8449 8448 8450 # SOLV-2673-TIP3-H1-HT SOLV-2673-TIP3-OH2-OT SOLV-2673-TIP3-H2-HT - 3466 142 8452 8451 8453 # SOLV-2674-TIP3-H1-HT SOLV-2674-TIP3-OH2-OT SOLV-2674-TIP3-H2-HT - 3467 142 8455 8454 8456 # SOLV-2675-TIP3-H1-HT SOLV-2675-TIP3-OH2-OT SOLV-2675-TIP3-H2-HT - 3468 142 8458 8457 8459 # SOLV-2676-TIP3-H1-HT SOLV-2676-TIP3-OH2-OT SOLV-2676-TIP3-H2-HT - 3469 142 8461 8460 8462 # SOLV-2677-TIP3-H1-HT SOLV-2677-TIP3-OH2-OT SOLV-2677-TIP3-H2-HT - 3470 142 8464 8463 8465 # SOLV-2678-TIP3-H1-HT SOLV-2678-TIP3-OH2-OT SOLV-2678-TIP3-H2-HT - 3471 142 8467 8466 8468 # SOLV-2679-TIP3-H1-HT SOLV-2679-TIP3-OH2-OT SOLV-2679-TIP3-H2-HT - 3472 142 8470 8469 8471 # SOLV-2680-TIP3-H1-HT SOLV-2680-TIP3-OH2-OT SOLV-2680-TIP3-H2-HT - 3473 142 8473 8472 8474 # SOLV-2681-TIP3-H1-HT SOLV-2681-TIP3-OH2-OT SOLV-2681-TIP3-H2-HT - 3474 142 8476 8475 8477 # SOLV-2682-TIP3-H1-HT SOLV-2682-TIP3-OH2-OT SOLV-2682-TIP3-H2-HT - 3475 142 8479 8478 8480 # SOLV-2683-TIP3-H1-HT SOLV-2683-TIP3-OH2-OT SOLV-2683-TIP3-H2-HT - 3476 142 8482 8481 8483 # SOLV-2684-TIP3-H1-HT SOLV-2684-TIP3-OH2-OT SOLV-2684-TIP3-H2-HT - 3477 142 8485 8484 8486 # SOLV-2685-TIP3-H1-HT SOLV-2685-TIP3-OH2-OT SOLV-2685-TIP3-H2-HT - 3478 142 8488 8487 8489 # SOLV-2686-TIP3-H1-HT SOLV-2686-TIP3-OH2-OT SOLV-2686-TIP3-H2-HT - 3479 142 8491 8490 8492 # SOLV-2687-TIP3-H1-HT SOLV-2687-TIP3-OH2-OT SOLV-2687-TIP3-H2-HT - 3480 142 8494 8493 8495 # SOLV-2688-TIP3-H1-HT SOLV-2688-TIP3-OH2-OT SOLV-2688-TIP3-H2-HT - 3481 142 8497 8496 8498 # SOLV-2689-TIP3-H1-HT SOLV-2689-TIP3-OH2-OT SOLV-2689-TIP3-H2-HT - 3482 142 8500 8499 8501 # SOLV-2690-TIP3-H1-HT SOLV-2690-TIP3-OH2-OT SOLV-2690-TIP3-H2-HT - 3483 142 8503 8502 8504 # SOLV-2691-TIP3-H1-HT SOLV-2691-TIP3-OH2-OT SOLV-2691-TIP3-H2-HT - 3484 142 8506 8505 8507 # SOLV-2692-TIP3-H1-HT SOLV-2692-TIP3-OH2-OT SOLV-2692-TIP3-H2-HT - 3485 142 8509 8508 8510 # SOLV-2693-TIP3-H1-HT SOLV-2693-TIP3-OH2-OT SOLV-2693-TIP3-H2-HT - 3486 142 8512 8511 8513 # SOLV-2694-TIP3-H1-HT SOLV-2694-TIP3-OH2-OT SOLV-2694-TIP3-H2-HT - 3487 142 8515 8514 8516 # SOLV-2695-TIP3-H1-HT SOLV-2695-TIP3-OH2-OT SOLV-2695-TIP3-H2-HT - 3488 142 8518 8517 8519 # SOLV-2696-TIP3-H1-HT SOLV-2696-TIP3-OH2-OT SOLV-2696-TIP3-H2-HT - 3489 142 8521 8520 8522 # SOLV-2697-TIP3-H1-HT SOLV-2697-TIP3-OH2-OT SOLV-2697-TIP3-H2-HT - 3490 142 8524 8523 8525 # SOLV-2698-TIP3-H1-HT SOLV-2698-TIP3-OH2-OT SOLV-2698-TIP3-H2-HT - 3491 142 8527 8526 8528 # SOLV-2699-TIP3-H1-HT SOLV-2699-TIP3-OH2-OT SOLV-2699-TIP3-H2-HT - 3492 142 8530 8529 8531 # SOLV-2700-TIP3-H1-HT SOLV-2700-TIP3-OH2-OT SOLV-2700-TIP3-H2-HT - 3493 142 8533 8532 8534 # SOLV-2701-TIP3-H1-HT SOLV-2701-TIP3-OH2-OT SOLV-2701-TIP3-H2-HT - 3494 142 8536 8535 8537 # SOLV-2702-TIP3-H1-HT SOLV-2702-TIP3-OH2-OT SOLV-2702-TIP3-H2-HT - 3495 142 8539 8538 8540 # SOLV-2703-TIP3-H1-HT SOLV-2703-TIP3-OH2-OT SOLV-2703-TIP3-H2-HT - 3496 142 8542 8541 8543 # SOLV-2704-TIP3-H1-HT SOLV-2704-TIP3-OH2-OT SOLV-2704-TIP3-H2-HT - 3497 142 8545 8544 8546 # SOLV-2705-TIP3-H1-HT SOLV-2705-TIP3-OH2-OT SOLV-2705-TIP3-H2-HT - 3498 142 8548 8547 8549 # SOLV-2706-TIP3-H1-HT SOLV-2706-TIP3-OH2-OT SOLV-2706-TIP3-H2-HT - 3499 142 8551 8550 8552 # SOLV-2707-TIP3-H1-HT SOLV-2707-TIP3-OH2-OT SOLV-2707-TIP3-H2-HT - 3500 142 8554 8553 8555 # SOLV-2708-TIP3-H1-HT SOLV-2708-TIP3-OH2-OT SOLV-2708-TIP3-H2-HT - 3501 142 8557 8556 8558 # SOLV-2709-TIP3-H1-HT SOLV-2709-TIP3-OH2-OT SOLV-2709-TIP3-H2-HT - 3502 142 8560 8559 8561 # SOLV-2710-TIP3-H1-HT SOLV-2710-TIP3-OH2-OT SOLV-2710-TIP3-H2-HT - 3503 142 8563 8562 8564 # SOLV-2711-TIP3-H1-HT SOLV-2711-TIP3-OH2-OT SOLV-2711-TIP3-H2-HT - 3504 142 8566 8565 8567 # SOLV-2712-TIP3-H1-HT SOLV-2712-TIP3-OH2-OT SOLV-2712-TIP3-H2-HT - 3505 142 8569 8568 8570 # SOLV-2713-TIP3-H1-HT SOLV-2713-TIP3-OH2-OT SOLV-2713-TIP3-H2-HT - 3506 142 8572 8571 8573 # SOLV-2714-TIP3-H1-HT SOLV-2714-TIP3-OH2-OT SOLV-2714-TIP3-H2-HT - 3507 142 8575 8574 8576 # SOLV-2715-TIP3-H1-HT SOLV-2715-TIP3-OH2-OT SOLV-2715-TIP3-H2-HT - 3508 142 8578 8577 8579 # SOLV-2716-TIP3-H1-HT SOLV-2716-TIP3-OH2-OT SOLV-2716-TIP3-H2-HT - 3509 142 8581 8580 8582 # SOLV-2717-TIP3-H1-HT SOLV-2717-TIP3-OH2-OT SOLV-2717-TIP3-H2-HT - 3510 142 8584 8583 8585 # SOLV-2718-TIP3-H1-HT SOLV-2718-TIP3-OH2-OT SOLV-2718-TIP3-H2-HT - 3511 142 8587 8586 8588 # SOLV-2719-TIP3-H1-HT SOLV-2719-TIP3-OH2-OT SOLV-2719-TIP3-H2-HT - 3512 142 8590 8589 8591 # SOLV-2720-TIP3-H1-HT SOLV-2720-TIP3-OH2-OT SOLV-2720-TIP3-H2-HT - 3513 142 8593 8592 8594 # SOLV-2721-TIP3-H1-HT SOLV-2721-TIP3-OH2-OT SOLV-2721-TIP3-H2-HT - 3514 142 8596 8595 8597 # SOLV-2722-TIP3-H1-HT SOLV-2722-TIP3-OH2-OT SOLV-2722-TIP3-H2-HT - 3515 142 8599 8598 8600 # SOLV-2723-TIP3-H1-HT SOLV-2723-TIP3-OH2-OT SOLV-2723-TIP3-H2-HT - 3516 142 8602 8601 8603 # SOLV-2724-TIP3-H1-HT SOLV-2724-TIP3-OH2-OT SOLV-2724-TIP3-H2-HT - 3517 142 8605 8604 8606 # SOLV-2725-TIP3-H1-HT SOLV-2725-TIP3-OH2-OT SOLV-2725-TIP3-H2-HT - 3518 142 8608 8607 8609 # SOLV-2726-TIP3-H1-HT SOLV-2726-TIP3-OH2-OT SOLV-2726-TIP3-H2-HT - 3519 142 8611 8610 8612 # SOLV-2727-TIP3-H1-HT SOLV-2727-TIP3-OH2-OT SOLV-2727-TIP3-H2-HT - 3520 142 8614 8613 8615 # SOLV-2728-TIP3-H1-HT SOLV-2728-TIP3-OH2-OT SOLV-2728-TIP3-H2-HT - 3521 142 8617 8616 8618 # SOLV-2729-TIP3-H1-HT SOLV-2729-TIP3-OH2-OT SOLV-2729-TIP3-H2-HT - 3522 142 8620 8619 8621 # SOLV-2730-TIP3-H1-HT SOLV-2730-TIP3-OH2-OT SOLV-2730-TIP3-H2-HT - 3523 142 8623 8622 8624 # SOLV-2731-TIP3-H1-HT SOLV-2731-TIP3-OH2-OT SOLV-2731-TIP3-H2-HT - 3524 142 8626 8625 8627 # SOLV-2732-TIP3-H1-HT SOLV-2732-TIP3-OH2-OT SOLV-2732-TIP3-H2-HT - 3525 142 8629 8628 8630 # SOLV-2733-TIP3-H1-HT SOLV-2733-TIP3-OH2-OT SOLV-2733-TIP3-H2-HT - 3526 142 8632 8631 8633 # SOLV-2734-TIP3-H1-HT SOLV-2734-TIP3-OH2-OT SOLV-2734-TIP3-H2-HT - 3527 142 8635 8634 8636 # SOLV-2735-TIP3-H1-HT SOLV-2735-TIP3-OH2-OT SOLV-2735-TIP3-H2-HT - 3528 142 8638 8637 8639 # SOLV-2736-TIP3-H1-HT SOLV-2736-TIP3-OH2-OT SOLV-2736-TIP3-H2-HT - 3529 142 8641 8640 8642 # SOLV-2737-TIP3-H1-HT SOLV-2737-TIP3-OH2-OT SOLV-2737-TIP3-H2-HT - 3530 142 8644 8643 8645 # SOLV-2738-TIP3-H1-HT SOLV-2738-TIP3-OH2-OT SOLV-2738-TIP3-H2-HT - 3531 142 8647 8646 8648 # SOLV-2739-TIP3-H1-HT SOLV-2739-TIP3-OH2-OT SOLV-2739-TIP3-H2-HT - 3532 142 8650 8649 8651 # SOLV-2740-TIP3-H1-HT SOLV-2740-TIP3-OH2-OT SOLV-2740-TIP3-H2-HT - 3533 142 8653 8652 8654 # SOLV-2741-TIP3-H1-HT SOLV-2741-TIP3-OH2-OT SOLV-2741-TIP3-H2-HT - 3534 142 8656 8655 8657 # SOLV-2742-TIP3-H1-HT SOLV-2742-TIP3-OH2-OT SOLV-2742-TIP3-H2-HT - 3535 142 8659 8658 8660 # SOLV-2743-TIP3-H1-HT SOLV-2743-TIP3-OH2-OT SOLV-2743-TIP3-H2-HT - 3536 142 8662 8661 8663 # SOLV-2744-TIP3-H1-HT SOLV-2744-TIP3-OH2-OT SOLV-2744-TIP3-H2-HT - 3537 142 8665 8664 8666 # SOLV-2745-TIP3-H1-HT SOLV-2745-TIP3-OH2-OT SOLV-2745-TIP3-H2-HT - 3538 142 8668 8667 8669 # SOLV-2746-TIP3-H1-HT SOLV-2746-TIP3-OH2-OT SOLV-2746-TIP3-H2-HT - 3539 142 8671 8670 8672 # SOLV-2747-TIP3-H1-HT SOLV-2747-TIP3-OH2-OT SOLV-2747-TIP3-H2-HT - 3540 142 8674 8673 8675 # SOLV-2748-TIP3-H1-HT SOLV-2748-TIP3-OH2-OT SOLV-2748-TIP3-H2-HT - 3541 142 8677 8676 8678 # SOLV-2749-TIP3-H1-HT SOLV-2749-TIP3-OH2-OT SOLV-2749-TIP3-H2-HT - 3542 142 8680 8679 8681 # SOLV-2750-TIP3-H1-HT SOLV-2750-TIP3-OH2-OT SOLV-2750-TIP3-H2-HT - 3543 142 8683 8682 8684 # SOLV-2751-TIP3-H1-HT SOLV-2751-TIP3-OH2-OT SOLV-2751-TIP3-H2-HT - 3544 142 8686 8685 8687 # SOLV-2752-TIP3-H1-HT SOLV-2752-TIP3-OH2-OT SOLV-2752-TIP3-H2-HT - 3545 142 8689 8688 8690 # SOLV-2753-TIP3-H1-HT SOLV-2753-TIP3-OH2-OT SOLV-2753-TIP3-H2-HT - 3546 142 8692 8691 8693 # SOLV-2754-TIP3-H1-HT SOLV-2754-TIP3-OH2-OT SOLV-2754-TIP3-H2-HT - 3547 142 8695 8694 8696 # SOLV-2755-TIP3-H1-HT SOLV-2755-TIP3-OH2-OT SOLV-2755-TIP3-H2-HT - 3548 142 8698 8697 8699 # SOLV-2756-TIP3-H1-HT SOLV-2756-TIP3-OH2-OT SOLV-2756-TIP3-H2-HT - 3549 142 8701 8700 8702 # SOLV-2757-TIP3-H1-HT SOLV-2757-TIP3-OH2-OT SOLV-2757-TIP3-H2-HT - 3550 142 8704 8703 8705 # SOLV-2758-TIP3-H1-HT SOLV-2758-TIP3-OH2-OT SOLV-2758-TIP3-H2-HT - 3551 142 8707 8706 8708 # SOLV-2759-TIP3-H1-HT SOLV-2759-TIP3-OH2-OT SOLV-2759-TIP3-H2-HT - 3552 142 8710 8709 8711 # SOLV-2760-TIP3-H1-HT SOLV-2760-TIP3-OH2-OT SOLV-2760-TIP3-H2-HT - 3553 142 8713 8712 8714 # SOLV-2761-TIP3-H1-HT SOLV-2761-TIP3-OH2-OT SOLV-2761-TIP3-H2-HT - 3554 142 8716 8715 8717 # SOLV-2762-TIP3-H1-HT SOLV-2762-TIP3-OH2-OT SOLV-2762-TIP3-H2-HT - 3555 142 8719 8718 8720 # SOLV-2763-TIP3-H1-HT SOLV-2763-TIP3-OH2-OT SOLV-2763-TIP3-H2-HT - 3556 142 8722 8721 8723 # SOLV-2764-TIP3-H1-HT SOLV-2764-TIP3-OH2-OT SOLV-2764-TIP3-H2-HT - 3557 142 8725 8724 8726 # SOLV-2765-TIP3-H1-HT SOLV-2765-TIP3-OH2-OT SOLV-2765-TIP3-H2-HT - 3558 142 8728 8727 8729 # SOLV-2766-TIP3-H1-HT SOLV-2766-TIP3-OH2-OT SOLV-2766-TIP3-H2-HT - 3559 142 8731 8730 8732 # SOLV-2767-TIP3-H1-HT SOLV-2767-TIP3-OH2-OT SOLV-2767-TIP3-H2-HT - 3560 142 8734 8733 8735 # SOLV-2768-TIP3-H1-HT SOLV-2768-TIP3-OH2-OT SOLV-2768-TIP3-H2-HT - 3561 142 8737 8736 8738 # SOLV-2769-TIP3-H1-HT SOLV-2769-TIP3-OH2-OT SOLV-2769-TIP3-H2-HT - 3562 142 8740 8739 8741 # SOLV-2770-TIP3-H1-HT SOLV-2770-TIP3-OH2-OT SOLV-2770-TIP3-H2-HT - 3563 142 8743 8742 8744 # SOLV-2771-TIP3-H1-HT SOLV-2771-TIP3-OH2-OT SOLV-2771-TIP3-H2-HT - 3564 142 8746 8745 8747 # SOLV-2772-TIP3-H1-HT SOLV-2772-TIP3-OH2-OT SOLV-2772-TIP3-H2-HT - 3565 142 8749 8748 8750 # SOLV-2773-TIP3-H1-HT SOLV-2773-TIP3-OH2-OT SOLV-2773-TIP3-H2-HT - 3566 142 8752 8751 8753 # SOLV-2774-TIP3-H1-HT SOLV-2774-TIP3-OH2-OT SOLV-2774-TIP3-H2-HT - 3567 142 8755 8754 8756 # SOLV-2775-TIP3-H1-HT SOLV-2775-TIP3-OH2-OT SOLV-2775-TIP3-H2-HT - 3568 142 8758 8757 8759 # SOLV-2776-TIP3-H1-HT SOLV-2776-TIP3-OH2-OT SOLV-2776-TIP3-H2-HT - 3569 142 8761 8760 8762 # SOLV-2777-TIP3-H1-HT SOLV-2777-TIP3-OH2-OT SOLV-2777-TIP3-H2-HT - 3570 142 8764 8763 8765 # SOLV-2778-TIP3-H1-HT SOLV-2778-TIP3-OH2-OT SOLV-2778-TIP3-H2-HT - 3571 142 8767 8766 8768 # SOLV-2779-TIP3-H1-HT SOLV-2779-TIP3-OH2-OT SOLV-2779-TIP3-H2-HT - 3572 142 8770 8769 8771 # SOLV-2780-TIP3-H1-HT SOLV-2780-TIP3-OH2-OT SOLV-2780-TIP3-H2-HT - 3573 142 8773 8772 8774 # SOLV-2781-TIP3-H1-HT SOLV-2781-TIP3-OH2-OT SOLV-2781-TIP3-H2-HT - 3574 142 8776 8775 8777 # SOLV-2782-TIP3-H1-HT SOLV-2782-TIP3-OH2-OT SOLV-2782-TIP3-H2-HT - 3575 142 8779 8778 8780 # SOLV-2783-TIP3-H1-HT SOLV-2783-TIP3-OH2-OT SOLV-2783-TIP3-H2-HT - 3576 142 8782 8781 8783 # SOLV-2784-TIP3-H1-HT SOLV-2784-TIP3-OH2-OT SOLV-2784-TIP3-H2-HT - 3577 142 8785 8784 8786 # SOLV-2785-TIP3-H1-HT SOLV-2785-TIP3-OH2-OT SOLV-2785-TIP3-H2-HT - 3578 142 8788 8787 8789 # SOLV-2786-TIP3-H1-HT SOLV-2786-TIP3-OH2-OT SOLV-2786-TIP3-H2-HT - 3579 142 8791 8790 8792 # SOLV-2787-TIP3-H1-HT SOLV-2787-TIP3-OH2-OT SOLV-2787-TIP3-H2-HT - 3580 142 8794 8793 8795 # SOLV-2788-TIP3-H1-HT SOLV-2788-TIP3-OH2-OT SOLV-2788-TIP3-H2-HT - 3581 142 8797 8796 8798 # SOLV-2789-TIP3-H1-HT SOLV-2789-TIP3-OH2-OT SOLV-2789-TIP3-H2-HT - 3582 142 8800 8799 8801 # SOLV-2790-TIP3-H1-HT SOLV-2790-TIP3-OH2-OT SOLV-2790-TIP3-H2-HT - 3583 142 8803 8802 8804 # SOLV-2791-TIP3-H1-HT SOLV-2791-TIP3-OH2-OT SOLV-2791-TIP3-H2-HT - 3584 142 8806 8805 8807 # SOLV-2792-TIP3-H1-HT SOLV-2792-TIP3-OH2-OT SOLV-2792-TIP3-H2-HT - 3585 142 8809 8808 8810 # SOLV-2793-TIP3-H1-HT SOLV-2793-TIP3-OH2-OT SOLV-2793-TIP3-H2-HT - 3586 142 8812 8811 8813 # SOLV-2794-TIP3-H1-HT SOLV-2794-TIP3-OH2-OT SOLV-2794-TIP3-H2-HT - 3587 142 8815 8814 8816 # SOLV-2795-TIP3-H1-HT SOLV-2795-TIP3-OH2-OT SOLV-2795-TIP3-H2-HT - 3588 142 8818 8817 8819 # SOLV-2796-TIP3-H1-HT SOLV-2796-TIP3-OH2-OT SOLV-2796-TIP3-H2-HT - 3589 142 8821 8820 8822 # SOLV-2797-TIP3-H1-HT SOLV-2797-TIP3-OH2-OT SOLV-2797-TIP3-H2-HT - 3590 142 8824 8823 8825 # SOLV-2798-TIP3-H1-HT SOLV-2798-TIP3-OH2-OT SOLV-2798-TIP3-H2-HT - 3591 142 8827 8826 8828 # SOLV-2799-TIP3-H1-HT SOLV-2799-TIP3-OH2-OT SOLV-2799-TIP3-H2-HT - 3592 142 8830 8829 8831 # SOLV-2800-TIP3-H1-HT SOLV-2800-TIP3-OH2-OT SOLV-2800-TIP3-H2-HT - 3593 142 8833 8832 8834 # SOLV-2801-TIP3-H1-HT SOLV-2801-TIP3-OH2-OT SOLV-2801-TIP3-H2-HT - 3594 142 8836 8835 8837 # SOLV-2802-TIP3-H1-HT SOLV-2802-TIP3-OH2-OT SOLV-2802-TIP3-H2-HT - 3595 142 8839 8838 8840 # SOLV-2803-TIP3-H1-HT SOLV-2803-TIP3-OH2-OT SOLV-2803-TIP3-H2-HT - 3596 142 8842 8841 8843 # SOLV-2804-TIP3-H1-HT SOLV-2804-TIP3-OH2-OT SOLV-2804-TIP3-H2-HT - 3597 142 8845 8844 8846 # SOLV-2805-TIP3-H1-HT SOLV-2805-TIP3-OH2-OT SOLV-2805-TIP3-H2-HT - 3598 142 8848 8847 8849 # SOLV-2806-TIP3-H1-HT SOLV-2806-TIP3-OH2-OT SOLV-2806-TIP3-H2-HT - 3599 142 8851 8850 8852 # SOLV-2807-TIP3-H1-HT SOLV-2807-TIP3-OH2-OT SOLV-2807-TIP3-H2-HT - 3600 142 8854 8853 8855 # SOLV-2808-TIP3-H1-HT SOLV-2808-TIP3-OH2-OT SOLV-2808-TIP3-H2-HT - 3601 142 8857 8856 8858 # SOLV-2809-TIP3-H1-HT SOLV-2809-TIP3-OH2-OT SOLV-2809-TIP3-H2-HT - 3602 142 8860 8859 8861 # SOLV-2810-TIP3-H1-HT SOLV-2810-TIP3-OH2-OT SOLV-2810-TIP3-H2-HT - 3603 142 8863 8862 8864 # SOLV-2811-TIP3-H1-HT SOLV-2811-TIP3-OH2-OT SOLV-2811-TIP3-H2-HT - 3604 142 8866 8865 8867 # SOLV-2812-TIP3-H1-HT SOLV-2812-TIP3-OH2-OT SOLV-2812-TIP3-H2-HT - 3605 142 8869 8868 8870 # SOLV-2813-TIP3-H1-HT SOLV-2813-TIP3-OH2-OT SOLV-2813-TIP3-H2-HT - 3606 142 8872 8871 8873 # SOLV-2814-TIP3-H1-HT SOLV-2814-TIP3-OH2-OT SOLV-2814-TIP3-H2-HT - 3607 142 8875 8874 8876 # SOLV-2815-TIP3-H1-HT SOLV-2815-TIP3-OH2-OT SOLV-2815-TIP3-H2-HT - 3608 142 8878 8877 8879 # SOLV-2816-TIP3-H1-HT SOLV-2816-TIP3-OH2-OT SOLV-2816-TIP3-H2-HT - 3609 142 8881 8880 8882 # SOLV-2817-TIP3-H1-HT SOLV-2817-TIP3-OH2-OT SOLV-2817-TIP3-H2-HT - 3610 142 8884 8883 8885 # SOLV-2818-TIP3-H1-HT SOLV-2818-TIP3-OH2-OT SOLV-2818-TIP3-H2-HT - 3611 142 8887 8886 8888 # SOLV-2819-TIP3-H1-HT SOLV-2819-TIP3-OH2-OT SOLV-2819-TIP3-H2-HT - 3612 142 8890 8889 8891 # SOLV-2820-TIP3-H1-HT SOLV-2820-TIP3-OH2-OT SOLV-2820-TIP3-H2-HT - 3613 142 8893 8892 8894 # SOLV-2821-TIP3-H1-HT SOLV-2821-TIP3-OH2-OT SOLV-2821-TIP3-H2-HT - 3614 142 8896 8895 8897 # SOLV-2822-TIP3-H1-HT SOLV-2822-TIP3-OH2-OT SOLV-2822-TIP3-H2-HT - 3615 142 8899 8898 8900 # SOLV-2823-TIP3-H1-HT SOLV-2823-TIP3-OH2-OT SOLV-2823-TIP3-H2-HT - 3616 142 8902 8901 8903 # SOLV-2824-TIP3-H1-HT SOLV-2824-TIP3-OH2-OT SOLV-2824-TIP3-H2-HT - 3617 142 8905 8904 8906 # SOLV-2825-TIP3-H1-HT SOLV-2825-TIP3-OH2-OT SOLV-2825-TIP3-H2-HT - 3618 142 8908 8907 8909 # SOLV-2826-TIP3-H1-HT SOLV-2826-TIP3-OH2-OT SOLV-2826-TIP3-H2-HT - 3619 142 8911 8910 8912 # SOLV-2827-TIP3-H1-HT SOLV-2827-TIP3-OH2-OT SOLV-2827-TIP3-H2-HT - 3620 142 8914 8913 8915 # SOLV-2828-TIP3-H1-HT SOLV-2828-TIP3-OH2-OT SOLV-2828-TIP3-H2-HT - 3621 142 8917 8916 8918 # SOLV-2829-TIP3-H1-HT SOLV-2829-TIP3-OH2-OT SOLV-2829-TIP3-H2-HT - 3622 142 8920 8919 8921 # SOLV-2830-TIP3-H1-HT SOLV-2830-TIP3-OH2-OT SOLV-2830-TIP3-H2-HT - 3623 142 8923 8922 8924 # SOLV-2831-TIP3-H1-HT SOLV-2831-TIP3-OH2-OT SOLV-2831-TIP3-H2-HT - 3624 142 8926 8925 8927 # SOLV-2832-TIP3-H1-HT SOLV-2832-TIP3-OH2-OT SOLV-2832-TIP3-H2-HT - 3625 142 8929 8928 8930 # SOLV-2833-TIP3-H1-HT SOLV-2833-TIP3-OH2-OT SOLV-2833-TIP3-H2-HT - 3626 142 8932 8931 8933 # SOLV-2834-TIP3-H1-HT SOLV-2834-TIP3-OH2-OT SOLV-2834-TIP3-H2-HT - 3627 142 8935 8934 8936 # SOLV-2835-TIP3-H1-HT SOLV-2835-TIP3-OH2-OT SOLV-2835-TIP3-H2-HT - 3628 142 8938 8937 8939 # SOLV-2836-TIP3-H1-HT SOLV-2836-TIP3-OH2-OT SOLV-2836-TIP3-H2-HT - 3629 142 8941 8940 8942 # SOLV-2837-TIP3-H1-HT SOLV-2837-TIP3-OH2-OT SOLV-2837-TIP3-H2-HT - 3630 142 8944 8943 8945 # SOLV-2838-TIP3-H1-HT SOLV-2838-TIP3-OH2-OT SOLV-2838-TIP3-H2-HT - 3631 142 8947 8946 8948 # SOLV-2839-TIP3-H1-HT SOLV-2839-TIP3-OH2-OT SOLV-2839-TIP3-H2-HT - 3632 142 8950 8949 8951 # SOLV-2840-TIP3-H1-HT SOLV-2840-TIP3-OH2-OT SOLV-2840-TIP3-H2-HT - 3633 142 8953 8952 8954 # SOLV-2841-TIP3-H1-HT SOLV-2841-TIP3-OH2-OT SOLV-2841-TIP3-H2-HT - 3634 142 8956 8955 8957 # SOLV-2842-TIP3-H1-HT SOLV-2842-TIP3-OH2-OT SOLV-2842-TIP3-H2-HT - 3635 142 8959 8958 8960 # SOLV-2843-TIP3-H1-HT SOLV-2843-TIP3-OH2-OT SOLV-2843-TIP3-H2-HT - 3636 142 8962 8961 8963 # SOLV-2844-TIP3-H1-HT SOLV-2844-TIP3-OH2-OT SOLV-2844-TIP3-H2-HT - 3637 142 8965 8964 8966 # SOLV-2845-TIP3-H1-HT SOLV-2845-TIP3-OH2-OT SOLV-2845-TIP3-H2-HT - 3638 142 8968 8967 8969 # SOLV-2846-TIP3-H1-HT SOLV-2846-TIP3-OH2-OT SOLV-2846-TIP3-H2-HT - 3639 142 8971 8970 8972 # SOLV-2847-TIP3-H1-HT SOLV-2847-TIP3-OH2-OT SOLV-2847-TIP3-H2-HT - 3640 142 8974 8973 8975 # SOLV-2848-TIP3-H1-HT SOLV-2848-TIP3-OH2-OT SOLV-2848-TIP3-H2-HT - 3641 142 8977 8976 8978 # SOLV-2849-TIP3-H1-HT SOLV-2849-TIP3-OH2-OT SOLV-2849-TIP3-H2-HT - 3642 142 8980 8979 8981 # SOLV-2850-TIP3-H1-HT SOLV-2850-TIP3-OH2-OT SOLV-2850-TIP3-H2-HT - 3643 142 8983 8982 8984 # SOLV-2851-TIP3-H1-HT SOLV-2851-TIP3-OH2-OT SOLV-2851-TIP3-H2-HT - 3644 142 8986 8985 8987 # SOLV-2852-TIP3-H1-HT SOLV-2852-TIP3-OH2-OT SOLV-2852-TIP3-H2-HT - 3645 142 8989 8988 8990 # SOLV-2853-TIP3-H1-HT SOLV-2853-TIP3-OH2-OT SOLV-2853-TIP3-H2-HT - 3646 142 8992 8991 8993 # SOLV-2854-TIP3-H1-HT SOLV-2854-TIP3-OH2-OT SOLV-2854-TIP3-H2-HT - 3647 142 8995 8994 8996 # SOLV-2855-TIP3-H1-HT SOLV-2855-TIP3-OH2-OT SOLV-2855-TIP3-H2-HT - 3648 142 8998 8997 8999 # SOLV-2856-TIP3-H1-HT SOLV-2856-TIP3-OH2-OT SOLV-2856-TIP3-H2-HT - 3649 142 9001 9000 9002 # SOLV-2857-TIP3-H1-HT SOLV-2857-TIP3-OH2-OT SOLV-2857-TIP3-H2-HT - 3650 142 9004 9003 9005 # SOLV-2858-TIP3-H1-HT SOLV-2858-TIP3-OH2-OT SOLV-2858-TIP3-H2-HT - 3651 142 9007 9006 9008 # SOLV-2859-TIP3-H1-HT SOLV-2859-TIP3-OH2-OT SOLV-2859-TIP3-H2-HT - 3652 142 9010 9009 9011 # SOLV-2860-TIP3-H1-HT SOLV-2860-TIP3-OH2-OT SOLV-2860-TIP3-H2-HT - 3653 142 9013 9012 9014 # SOLV-2861-TIP3-H1-HT SOLV-2861-TIP3-OH2-OT SOLV-2861-TIP3-H2-HT - 3654 142 9016 9015 9017 # SOLV-2862-TIP3-H1-HT SOLV-2862-TIP3-OH2-OT SOLV-2862-TIP3-H2-HT - 3655 142 9019 9018 9020 # SOLV-2863-TIP3-H1-HT SOLV-2863-TIP3-OH2-OT SOLV-2863-TIP3-H2-HT - 3656 142 9022 9021 9023 # SOLV-2864-TIP3-H1-HT SOLV-2864-TIP3-OH2-OT SOLV-2864-TIP3-H2-HT - 3657 142 9025 9024 9026 # SOLV-2865-TIP3-H1-HT SOLV-2865-TIP3-OH2-OT SOLV-2865-TIP3-H2-HT - 3658 142 9028 9027 9029 # SOLV-2866-TIP3-H1-HT SOLV-2866-TIP3-OH2-OT SOLV-2866-TIP3-H2-HT - 3659 142 9031 9030 9032 # SOLV-2867-TIP3-H1-HT SOLV-2867-TIP3-OH2-OT SOLV-2867-TIP3-H2-HT - 3660 142 9034 9033 9035 # SOLV-2868-TIP3-H1-HT SOLV-2868-TIP3-OH2-OT SOLV-2868-TIP3-H2-HT - 3661 142 9037 9036 9038 # SOLV-2869-TIP3-H1-HT SOLV-2869-TIP3-OH2-OT SOLV-2869-TIP3-H2-HT - 3662 142 9040 9039 9041 # SOLV-2870-TIP3-H1-HT SOLV-2870-TIP3-OH2-OT SOLV-2870-TIP3-H2-HT - 3663 142 9043 9042 9044 # SOLV-2871-TIP3-H1-HT SOLV-2871-TIP3-OH2-OT SOLV-2871-TIP3-H2-HT - 3664 142 9046 9045 9047 # SOLV-2872-TIP3-H1-HT SOLV-2872-TIP3-OH2-OT SOLV-2872-TIP3-H2-HT - 3665 142 9049 9048 9050 # SOLV-2873-TIP3-H1-HT SOLV-2873-TIP3-OH2-OT SOLV-2873-TIP3-H2-HT - 3666 142 9052 9051 9053 # SOLV-2874-TIP3-H1-HT SOLV-2874-TIP3-OH2-OT SOLV-2874-TIP3-H2-HT - 3667 142 9055 9054 9056 # SOLV-2875-TIP3-H1-HT SOLV-2875-TIP3-OH2-OT SOLV-2875-TIP3-H2-HT - 3668 142 9058 9057 9059 # SOLV-2876-TIP3-H1-HT SOLV-2876-TIP3-OH2-OT SOLV-2876-TIP3-H2-HT - 3669 142 9061 9060 9062 # SOLV-2877-TIP3-H1-HT SOLV-2877-TIP3-OH2-OT SOLV-2877-TIP3-H2-HT - 3670 142 9064 9063 9065 # SOLV-2878-TIP3-H1-HT SOLV-2878-TIP3-OH2-OT SOLV-2878-TIP3-H2-HT - 3671 142 9067 9066 9068 # SOLV-2879-TIP3-H1-HT SOLV-2879-TIP3-OH2-OT SOLV-2879-TIP3-H2-HT - 3672 142 9070 9069 9071 # SOLV-2880-TIP3-H1-HT SOLV-2880-TIP3-OH2-OT SOLV-2880-TIP3-H2-HT - 3673 142 9073 9072 9074 # SOLV-2881-TIP3-H1-HT SOLV-2881-TIP3-OH2-OT SOLV-2881-TIP3-H2-HT - 3674 142 9076 9075 9077 # SOLV-2882-TIP3-H1-HT SOLV-2882-TIP3-OH2-OT SOLV-2882-TIP3-H2-HT - 3675 142 9079 9078 9080 # SOLV-2883-TIP3-H1-HT SOLV-2883-TIP3-OH2-OT SOLV-2883-TIP3-H2-HT - 3676 142 9082 9081 9083 # SOLV-2884-TIP3-H1-HT SOLV-2884-TIP3-OH2-OT SOLV-2884-TIP3-H2-HT - 3677 142 9085 9084 9086 # SOLV-2885-TIP3-H1-HT SOLV-2885-TIP3-OH2-OT SOLV-2885-TIP3-H2-HT - 3678 142 9088 9087 9089 # SOLV-2886-TIP3-H1-HT SOLV-2886-TIP3-OH2-OT SOLV-2886-TIP3-H2-HT - 3679 142 9091 9090 9092 # SOLV-2887-TIP3-H1-HT SOLV-2887-TIP3-OH2-OT SOLV-2887-TIP3-H2-HT - 3680 142 9094 9093 9095 # SOLV-2888-TIP3-H1-HT SOLV-2888-TIP3-OH2-OT SOLV-2888-TIP3-H2-HT - 3681 142 9097 9096 9098 # SOLV-2889-TIP3-H1-HT SOLV-2889-TIP3-OH2-OT SOLV-2889-TIP3-H2-HT - 3682 142 9100 9099 9101 # SOLV-2890-TIP3-H1-HT SOLV-2890-TIP3-OH2-OT SOLV-2890-TIP3-H2-HT - 3683 142 9103 9102 9104 # SOLV-2891-TIP3-H1-HT SOLV-2891-TIP3-OH2-OT SOLV-2891-TIP3-H2-HT - 3684 142 9106 9105 9107 # SOLV-2892-TIP3-H1-HT SOLV-2892-TIP3-OH2-OT SOLV-2892-TIP3-H2-HT - 3685 142 9109 9108 9110 # SOLV-2893-TIP3-H1-HT SOLV-2893-TIP3-OH2-OT SOLV-2893-TIP3-H2-HT - 3686 142 9112 9111 9113 # SOLV-2894-TIP3-H1-HT SOLV-2894-TIP3-OH2-OT SOLV-2894-TIP3-H2-HT - 3687 142 9115 9114 9116 # SOLV-2895-TIP3-H1-HT SOLV-2895-TIP3-OH2-OT SOLV-2895-TIP3-H2-HT - 3688 142 9118 9117 9119 # SOLV-2896-TIP3-H1-HT SOLV-2896-TIP3-OH2-OT SOLV-2896-TIP3-H2-HT - 3689 142 9121 9120 9122 # SOLV-2897-TIP3-H1-HT SOLV-2897-TIP3-OH2-OT SOLV-2897-TIP3-H2-HT - 3690 142 9124 9123 9125 # SOLV-2898-TIP3-H1-HT SOLV-2898-TIP3-OH2-OT SOLV-2898-TIP3-H2-HT - 3691 142 9127 9126 9128 # SOLV-2899-TIP3-H1-HT SOLV-2899-TIP3-OH2-OT SOLV-2899-TIP3-H2-HT - 3692 142 9130 9129 9131 # SOLV-2900-TIP3-H1-HT SOLV-2900-TIP3-OH2-OT SOLV-2900-TIP3-H2-HT - 3693 142 9133 9132 9134 # SOLV-2901-TIP3-H1-HT SOLV-2901-TIP3-OH2-OT SOLV-2901-TIP3-H2-HT - 3694 142 9136 9135 9137 # SOLV-2902-TIP3-H1-HT SOLV-2902-TIP3-OH2-OT SOLV-2902-TIP3-H2-HT - 3695 142 9139 9138 9140 # SOLV-2903-TIP3-H1-HT SOLV-2903-TIP3-OH2-OT SOLV-2903-TIP3-H2-HT - 3696 142 9142 9141 9143 # SOLV-2904-TIP3-H1-HT SOLV-2904-TIP3-OH2-OT SOLV-2904-TIP3-H2-HT - 3697 142 9145 9144 9146 # SOLV-2905-TIP3-H1-HT SOLV-2905-TIP3-OH2-OT SOLV-2905-TIP3-H2-HT - 3698 142 9148 9147 9149 # SOLV-2906-TIP3-H1-HT SOLV-2906-TIP3-OH2-OT SOLV-2906-TIP3-H2-HT - 3699 142 9151 9150 9152 # SOLV-2907-TIP3-H1-HT SOLV-2907-TIP3-OH2-OT SOLV-2907-TIP3-H2-HT - 3700 142 9154 9153 9155 # SOLV-2908-TIP3-H1-HT SOLV-2908-TIP3-OH2-OT SOLV-2908-TIP3-H2-HT - 3701 142 9157 9156 9158 # SOLV-2909-TIP3-H1-HT SOLV-2909-TIP3-OH2-OT SOLV-2909-TIP3-H2-HT - 3702 142 9160 9159 9161 # SOLV-2910-TIP3-H1-HT SOLV-2910-TIP3-OH2-OT SOLV-2910-TIP3-H2-HT - 3703 142 9163 9162 9164 # SOLV-2911-TIP3-H1-HT SOLV-2911-TIP3-OH2-OT SOLV-2911-TIP3-H2-HT - 3704 142 9166 9165 9167 # SOLV-2912-TIP3-H1-HT SOLV-2912-TIP3-OH2-OT SOLV-2912-TIP3-H2-HT - 3705 142 9169 9168 9170 # SOLV-2913-TIP3-H1-HT SOLV-2913-TIP3-OH2-OT SOLV-2913-TIP3-H2-HT - 3706 142 9172 9171 9173 # SOLV-2914-TIP3-H1-HT SOLV-2914-TIP3-OH2-OT SOLV-2914-TIP3-H2-HT - 3707 142 9175 9174 9176 # SOLV-2915-TIP3-H1-HT SOLV-2915-TIP3-OH2-OT SOLV-2915-TIP3-H2-HT - 3708 142 9178 9177 9179 # SOLV-2916-TIP3-H1-HT SOLV-2916-TIP3-OH2-OT SOLV-2916-TIP3-H2-HT - 3709 142 9181 9180 9182 # SOLV-2917-TIP3-H1-HT SOLV-2917-TIP3-OH2-OT SOLV-2917-TIP3-H2-HT - 3710 142 9184 9183 9185 # SOLV-2918-TIP3-H1-HT SOLV-2918-TIP3-OH2-OT SOLV-2918-TIP3-H2-HT - 3711 142 9187 9186 9188 # SOLV-2919-TIP3-H1-HT SOLV-2919-TIP3-OH2-OT SOLV-2919-TIP3-H2-HT - 3712 142 9190 9189 9191 # SOLV-2920-TIP3-H1-HT SOLV-2920-TIP3-OH2-OT SOLV-2920-TIP3-H2-HT - 3713 142 9193 9192 9194 # SOLV-2921-TIP3-H1-HT SOLV-2921-TIP3-OH2-OT SOLV-2921-TIP3-H2-HT - 3714 142 9196 9195 9197 # SOLV-2922-TIP3-H1-HT SOLV-2922-TIP3-OH2-OT SOLV-2922-TIP3-H2-HT - 3715 142 9199 9198 9200 # SOLV-2923-TIP3-H1-HT SOLV-2923-TIP3-OH2-OT SOLV-2923-TIP3-H2-HT - 3716 142 9202 9201 9203 # SOLV-2924-TIP3-H1-HT SOLV-2924-TIP3-OH2-OT SOLV-2924-TIP3-H2-HT - 3717 142 9205 9204 9206 # SOLV-2925-TIP3-H1-HT SOLV-2925-TIP3-OH2-OT SOLV-2925-TIP3-H2-HT - 3718 142 9208 9207 9209 # SOLV-2926-TIP3-H1-HT SOLV-2926-TIP3-OH2-OT SOLV-2926-TIP3-H2-HT - 3719 142 9211 9210 9212 # SOLV-2927-TIP3-H1-HT SOLV-2927-TIP3-OH2-OT SOLV-2927-TIP3-H2-HT - 3720 142 9214 9213 9215 # SOLV-2928-TIP3-H1-HT SOLV-2928-TIP3-OH2-OT SOLV-2928-TIP3-H2-HT - 3721 142 9217 9216 9218 # SOLV-2929-TIP3-H1-HT SOLV-2929-TIP3-OH2-OT SOLV-2929-TIP3-H2-HT - 3722 142 9220 9219 9221 # SOLV-2930-TIP3-H1-HT SOLV-2930-TIP3-OH2-OT SOLV-2930-TIP3-H2-HT - 3723 142 9223 9222 9224 # SOLV-2931-TIP3-H1-HT SOLV-2931-TIP3-OH2-OT SOLV-2931-TIP3-H2-HT - 3724 142 9226 9225 9227 # SOLV-2932-TIP3-H1-HT SOLV-2932-TIP3-OH2-OT SOLV-2932-TIP3-H2-HT - 3725 142 9229 9228 9230 # SOLV-2933-TIP3-H1-HT SOLV-2933-TIP3-OH2-OT SOLV-2933-TIP3-H2-HT - 3726 142 9232 9231 9233 # SOLV-2934-TIP3-H1-HT SOLV-2934-TIP3-OH2-OT SOLV-2934-TIP3-H2-HT - 3727 142 9235 9234 9236 # SOLV-2935-TIP3-H1-HT SOLV-2935-TIP3-OH2-OT SOLV-2935-TIP3-H2-HT - 3728 142 9238 9237 9239 # SOLV-2936-TIP3-H1-HT SOLV-2936-TIP3-OH2-OT SOLV-2936-TIP3-H2-HT - 3729 142 9241 9240 9242 # SOLV-2937-TIP3-H1-HT SOLV-2937-TIP3-OH2-OT SOLV-2937-TIP3-H2-HT - 3730 142 9244 9243 9245 # SOLV-2938-TIP3-H1-HT SOLV-2938-TIP3-OH2-OT SOLV-2938-TIP3-H2-HT - 3731 142 9247 9246 9248 # SOLV-2939-TIP3-H1-HT SOLV-2939-TIP3-OH2-OT SOLV-2939-TIP3-H2-HT - 3732 142 9250 9249 9251 # SOLV-2940-TIP3-H1-HT SOLV-2940-TIP3-OH2-OT SOLV-2940-TIP3-H2-HT - 3733 142 9253 9252 9254 # SOLV-2941-TIP3-H1-HT SOLV-2941-TIP3-OH2-OT SOLV-2941-TIP3-H2-HT - 3734 142 9256 9255 9257 # SOLV-2942-TIP3-H1-HT SOLV-2942-TIP3-OH2-OT SOLV-2942-TIP3-H2-HT - 3735 142 9259 9258 9260 # SOLV-2943-TIP3-H1-HT SOLV-2943-TIP3-OH2-OT SOLV-2943-TIP3-H2-HT - 3736 142 9262 9261 9263 # SOLV-2944-TIP3-H1-HT SOLV-2944-TIP3-OH2-OT SOLV-2944-TIP3-H2-HT - 3737 142 9265 9264 9266 # SOLV-2945-TIP3-H1-HT SOLV-2945-TIP3-OH2-OT SOLV-2945-TIP3-H2-HT - 3738 142 9268 9267 9269 # SOLV-2946-TIP3-H1-HT SOLV-2946-TIP3-OH2-OT SOLV-2946-TIP3-H2-HT - 3739 142 9271 9270 9272 # SOLV-2947-TIP3-H1-HT SOLV-2947-TIP3-OH2-OT SOLV-2947-TIP3-H2-HT - 3740 142 9274 9273 9275 # SOLV-2948-TIP3-H1-HT SOLV-2948-TIP3-OH2-OT SOLV-2948-TIP3-H2-HT - 3741 142 9277 9276 9278 # SOLV-2949-TIP3-H1-HT SOLV-2949-TIP3-OH2-OT SOLV-2949-TIP3-H2-HT - 3742 142 9280 9279 9281 # SOLV-2950-TIP3-H1-HT SOLV-2950-TIP3-OH2-OT SOLV-2950-TIP3-H2-HT - 3743 142 9283 9282 9284 # SOLV-2951-TIP3-H1-HT SOLV-2951-TIP3-OH2-OT SOLV-2951-TIP3-H2-HT - 3744 142 9286 9285 9287 # SOLV-2952-TIP3-H1-HT SOLV-2952-TIP3-OH2-OT SOLV-2952-TIP3-H2-HT - 3745 142 9289 9288 9290 # SOLV-2953-TIP3-H1-HT SOLV-2953-TIP3-OH2-OT SOLV-2953-TIP3-H2-HT - 3746 142 9292 9291 9293 # SOLV-2954-TIP3-H1-HT SOLV-2954-TIP3-OH2-OT SOLV-2954-TIP3-H2-HT - 3747 142 9295 9294 9296 # SOLV-2955-TIP3-H1-HT SOLV-2955-TIP3-OH2-OT SOLV-2955-TIP3-H2-HT - 3748 142 9298 9297 9299 # SOLV-2956-TIP3-H1-HT SOLV-2956-TIP3-OH2-OT SOLV-2956-TIP3-H2-HT - 3749 142 9301 9300 9302 # SOLV-2957-TIP3-H1-HT SOLV-2957-TIP3-OH2-OT SOLV-2957-TIP3-H2-HT - 3750 142 9304 9303 9305 # SOLV-2958-TIP3-H1-HT SOLV-2958-TIP3-OH2-OT SOLV-2958-TIP3-H2-HT - 3751 142 9307 9306 9308 # SOLV-2959-TIP3-H1-HT SOLV-2959-TIP3-OH2-OT SOLV-2959-TIP3-H2-HT - 3752 142 9310 9309 9311 # SOLV-2960-TIP3-H1-HT SOLV-2960-TIP3-OH2-OT SOLV-2960-TIP3-H2-HT - 3753 142 9313 9312 9314 # SOLV-2961-TIP3-H1-HT SOLV-2961-TIP3-OH2-OT SOLV-2961-TIP3-H2-HT - 3754 142 9316 9315 9317 # SOLV-2962-TIP3-H1-HT SOLV-2962-TIP3-OH2-OT SOLV-2962-TIP3-H2-HT - 3755 142 9319 9318 9320 # SOLV-2963-TIP3-H1-HT SOLV-2963-TIP3-OH2-OT SOLV-2963-TIP3-H2-HT - 3756 142 9322 9321 9323 # SOLV-2964-TIP3-H1-HT SOLV-2964-TIP3-OH2-OT SOLV-2964-TIP3-H2-HT - 3757 142 9325 9324 9326 # SOLV-2965-TIP3-H1-HT SOLV-2965-TIP3-OH2-OT SOLV-2965-TIP3-H2-HT - 3758 142 9328 9327 9329 # SOLV-2966-TIP3-H1-HT SOLV-2966-TIP3-OH2-OT SOLV-2966-TIP3-H2-HT - 3759 142 9331 9330 9332 # SOLV-2967-TIP3-H1-HT SOLV-2967-TIP3-OH2-OT SOLV-2967-TIP3-H2-HT - 3760 142 9334 9333 9335 # SOLV-2968-TIP3-H1-HT SOLV-2968-TIP3-OH2-OT SOLV-2968-TIP3-H2-HT - 3761 142 9337 9336 9338 # SOLV-2969-TIP3-H1-HT SOLV-2969-TIP3-OH2-OT SOLV-2969-TIP3-H2-HT - 3762 142 9340 9339 9341 # SOLV-2970-TIP3-H1-HT SOLV-2970-TIP3-OH2-OT SOLV-2970-TIP3-H2-HT - 3763 142 9343 9342 9344 # SOLV-2971-TIP3-H1-HT SOLV-2971-TIP3-OH2-OT SOLV-2971-TIP3-H2-HT - 3764 142 9346 9345 9347 # SOLV-2972-TIP3-H1-HT SOLV-2972-TIP3-OH2-OT SOLV-2972-TIP3-H2-HT - 3765 142 9349 9348 9350 # SOLV-2973-TIP3-H1-HT SOLV-2973-TIP3-OH2-OT SOLV-2973-TIP3-H2-HT - 3766 142 9352 9351 9353 # SOLV-2974-TIP3-H1-HT SOLV-2974-TIP3-OH2-OT SOLV-2974-TIP3-H2-HT - 3767 142 9355 9354 9356 # SOLV-2975-TIP3-H1-HT SOLV-2975-TIP3-OH2-OT SOLV-2975-TIP3-H2-HT - 3768 142 9358 9357 9359 # SOLV-2976-TIP3-H1-HT SOLV-2976-TIP3-OH2-OT SOLV-2976-TIP3-H2-HT - 3769 142 9361 9360 9362 # SOLV-2977-TIP3-H1-HT SOLV-2977-TIP3-OH2-OT SOLV-2977-TIP3-H2-HT - 3770 142 9364 9363 9365 # SOLV-2978-TIP3-H1-HT SOLV-2978-TIP3-OH2-OT SOLV-2978-TIP3-H2-HT - 3771 142 9367 9366 9368 # SOLV-2979-TIP3-H1-HT SOLV-2979-TIP3-OH2-OT SOLV-2979-TIP3-H2-HT - 3772 142 9370 9369 9371 # SOLV-2980-TIP3-H1-HT SOLV-2980-TIP3-OH2-OT SOLV-2980-TIP3-H2-HT - 3773 142 9373 9372 9374 # SOLV-2981-TIP3-H1-HT SOLV-2981-TIP3-OH2-OT SOLV-2981-TIP3-H2-HT - 3774 142 9376 9375 9377 # SOLV-2982-TIP3-H1-HT SOLV-2982-TIP3-OH2-OT SOLV-2982-TIP3-H2-HT - 3775 142 9379 9378 9380 # SOLV-2983-TIP3-H1-HT SOLV-2983-TIP3-OH2-OT SOLV-2983-TIP3-H2-HT - 3776 142 9382 9381 9383 # SOLV-2984-TIP3-H1-HT SOLV-2984-TIP3-OH2-OT SOLV-2984-TIP3-H2-HT - 3777 142 9385 9384 9386 # SOLV-2985-TIP3-H1-HT SOLV-2985-TIP3-OH2-OT SOLV-2985-TIP3-H2-HT - 3778 142 9388 9387 9389 # SOLV-2986-TIP3-H1-HT SOLV-2986-TIP3-OH2-OT SOLV-2986-TIP3-H2-HT - 3779 142 9391 9390 9392 # SOLV-2987-TIP3-H1-HT SOLV-2987-TIP3-OH2-OT SOLV-2987-TIP3-H2-HT - 3780 142 9394 9393 9395 # SOLV-2988-TIP3-H1-HT SOLV-2988-TIP3-OH2-OT SOLV-2988-TIP3-H2-HT - 3781 142 9397 9396 9398 # SOLV-2989-TIP3-H1-HT SOLV-2989-TIP3-OH2-OT SOLV-2989-TIP3-H2-HT - 3782 142 9400 9399 9401 # SOLV-2990-TIP3-H1-HT SOLV-2990-TIP3-OH2-OT SOLV-2990-TIP3-H2-HT - 3783 142 9403 9402 9404 # SOLV-2991-TIP3-H1-HT SOLV-2991-TIP3-OH2-OT SOLV-2991-TIP3-H2-HT - 3784 142 9406 9405 9407 # SOLV-2992-TIP3-H1-HT SOLV-2992-TIP3-OH2-OT SOLV-2992-TIP3-H2-HT - 3785 142 9409 9408 9410 # SOLV-2993-TIP3-H1-HT SOLV-2993-TIP3-OH2-OT SOLV-2993-TIP3-H2-HT - 3786 142 9412 9411 9413 # SOLV-2994-TIP3-H1-HT SOLV-2994-TIP3-OH2-OT SOLV-2994-TIP3-H2-HT - 3787 142 9415 9414 9416 # SOLV-2995-TIP3-H1-HT SOLV-2995-TIP3-OH2-OT SOLV-2995-TIP3-H2-HT - 3788 142 9418 9417 9419 # SOLV-2996-TIP3-H1-HT SOLV-2996-TIP3-OH2-OT SOLV-2996-TIP3-H2-HT - 3789 142 9421 9420 9422 # SOLV-2997-TIP3-H1-HT SOLV-2997-TIP3-OH2-OT SOLV-2997-TIP3-H2-HT - 3790 142 9424 9423 9425 # SOLV-2998-TIP3-H1-HT SOLV-2998-TIP3-OH2-OT SOLV-2998-TIP3-H2-HT - 3791 142 9427 9426 9428 # SOLV-2999-TIP3-H1-HT SOLV-2999-TIP3-OH2-OT SOLV-2999-TIP3-H2-HT - 3792 142 9430 9429 9431 # SOLV-3000-TIP3-H1-HT SOLV-3000-TIP3-OH2-OT SOLV-3000-TIP3-H2-HT - 3793 142 9433 9432 9434 # SOLV-3001-TIP3-H1-HT SOLV-3001-TIP3-OH2-OT SOLV-3001-TIP3-H2-HT - 3794 142 9436 9435 9437 # SOLV-3002-TIP3-H1-HT SOLV-3002-TIP3-OH2-OT SOLV-3002-TIP3-H2-HT - 3795 142 9439 9438 9440 # SOLV-3003-TIP3-H1-HT SOLV-3003-TIP3-OH2-OT SOLV-3003-TIP3-H2-HT - 3796 142 9442 9441 9443 # SOLV-3004-TIP3-H1-HT SOLV-3004-TIP3-OH2-OT SOLV-3004-TIP3-H2-HT - 3797 142 9445 9444 9446 # SOLV-3005-TIP3-H1-HT SOLV-3005-TIP3-OH2-OT SOLV-3005-TIP3-H2-HT - 3798 142 9448 9447 9449 # SOLV-3006-TIP3-H1-HT SOLV-3006-TIP3-OH2-OT SOLV-3006-TIP3-H2-HT - 3799 142 9451 9450 9452 # SOLV-3007-TIP3-H1-HT SOLV-3007-TIP3-OH2-OT SOLV-3007-TIP3-H2-HT - 3800 142 9454 9453 9455 # SOLV-3008-TIP3-H1-HT SOLV-3008-TIP3-OH2-OT SOLV-3008-TIP3-H2-HT - 3801 142 9457 9456 9458 # SOLV-3009-TIP3-H1-HT SOLV-3009-TIP3-OH2-OT SOLV-3009-TIP3-H2-HT - 3802 142 9460 9459 9461 # SOLV-3010-TIP3-H1-HT SOLV-3010-TIP3-OH2-OT SOLV-3010-TIP3-H2-HT - 3803 142 9463 9462 9464 # SOLV-3011-TIP3-H1-HT SOLV-3011-TIP3-OH2-OT SOLV-3011-TIP3-H2-HT - 3804 142 9466 9465 9467 # SOLV-3012-TIP3-H1-HT SOLV-3012-TIP3-OH2-OT SOLV-3012-TIP3-H2-HT - 3805 142 9469 9468 9470 # SOLV-3013-TIP3-H1-HT SOLV-3013-TIP3-OH2-OT SOLV-3013-TIP3-H2-HT - 3806 142 9472 9471 9473 # SOLV-3014-TIP3-H1-HT SOLV-3014-TIP3-OH2-OT SOLV-3014-TIP3-H2-HT - 3807 142 9475 9474 9476 # SOLV-3015-TIP3-H1-HT SOLV-3015-TIP3-OH2-OT SOLV-3015-TIP3-H2-HT - 3808 142 9478 9477 9479 # SOLV-3016-TIP3-H1-HT SOLV-3016-TIP3-OH2-OT SOLV-3016-TIP3-H2-HT - 3809 142 9481 9480 9482 # SOLV-3017-TIP3-H1-HT SOLV-3017-TIP3-OH2-OT SOLV-3017-TIP3-H2-HT - 3810 142 9484 9483 9485 # SOLV-3018-TIP3-H1-HT SOLV-3018-TIP3-OH2-OT SOLV-3018-TIP3-H2-HT - 3811 142 9487 9486 9488 # SOLV-3019-TIP3-H1-HT SOLV-3019-TIP3-OH2-OT SOLV-3019-TIP3-H2-HT - 3812 142 9490 9489 9491 # SOLV-3020-TIP3-H1-HT SOLV-3020-TIP3-OH2-OT SOLV-3020-TIP3-H2-HT - 3813 142 9493 9492 9494 # SOLV-3021-TIP3-H1-HT SOLV-3021-TIP3-OH2-OT SOLV-3021-TIP3-H2-HT - 3814 142 9496 9495 9497 # SOLV-3022-TIP3-H1-HT SOLV-3022-TIP3-OH2-OT SOLV-3022-TIP3-H2-HT - 3815 142 9499 9498 9500 # SOLV-3023-TIP3-H1-HT SOLV-3023-TIP3-OH2-OT SOLV-3023-TIP3-H2-HT - 3816 142 9502 9501 9503 # SOLV-3024-TIP3-H1-HT SOLV-3024-TIP3-OH2-OT SOLV-3024-TIP3-H2-HT - 3817 142 9505 9504 9506 # SOLV-3025-TIP3-H1-HT SOLV-3025-TIP3-OH2-OT SOLV-3025-TIP3-H2-HT - 3818 142 9508 9507 9509 # SOLV-3026-TIP3-H1-HT SOLV-3026-TIP3-OH2-OT SOLV-3026-TIP3-H2-HT - 3819 142 9511 9510 9512 # SOLV-3027-TIP3-H1-HT SOLV-3027-TIP3-OH2-OT SOLV-3027-TIP3-H2-HT - 3820 142 9514 9513 9515 # SOLV-3028-TIP3-H1-HT SOLV-3028-TIP3-OH2-OT SOLV-3028-TIP3-H2-HT - 3821 142 9517 9516 9518 # SOLV-3029-TIP3-H1-HT SOLV-3029-TIP3-OH2-OT SOLV-3029-TIP3-H2-HT - 3822 142 9520 9519 9521 # SOLV-3030-TIP3-H1-HT SOLV-3030-TIP3-OH2-OT SOLV-3030-TIP3-H2-HT - 3823 142 9523 9522 9524 # SOLV-3031-TIP3-H1-HT SOLV-3031-TIP3-OH2-OT SOLV-3031-TIP3-H2-HT - 3824 142 9526 9525 9527 # SOLV-3032-TIP3-H1-HT SOLV-3032-TIP3-OH2-OT SOLV-3032-TIP3-H2-HT - 3825 142 9529 9528 9530 # SOLV-3033-TIP3-H1-HT SOLV-3033-TIP3-OH2-OT SOLV-3033-TIP3-H2-HT - 3826 142 9532 9531 9533 # SOLV-3034-TIP3-H1-HT SOLV-3034-TIP3-OH2-OT SOLV-3034-TIP3-H2-HT - 3827 142 9535 9534 9536 # SOLV-3035-TIP3-H1-HT SOLV-3035-TIP3-OH2-OT SOLV-3035-TIP3-H2-HT - 3828 142 9538 9537 9539 # SOLV-3036-TIP3-H1-HT SOLV-3036-TIP3-OH2-OT SOLV-3036-TIP3-H2-HT - 3829 142 9541 9540 9542 # SOLV-3037-TIP3-H1-HT SOLV-3037-TIP3-OH2-OT SOLV-3037-TIP3-H2-HT - 3830 142 9544 9543 9545 # SOLV-3038-TIP3-H1-HT SOLV-3038-TIP3-OH2-OT SOLV-3038-TIP3-H2-HT - 3831 142 9547 9546 9548 # SOLV-3039-TIP3-H1-HT SOLV-3039-TIP3-OH2-OT SOLV-3039-TIP3-H2-HT - 3832 142 9550 9549 9551 # SOLV-3040-TIP3-H1-HT SOLV-3040-TIP3-OH2-OT SOLV-3040-TIP3-H2-HT - 3833 142 9553 9552 9554 # SOLV-3041-TIP3-H1-HT SOLV-3041-TIP3-OH2-OT SOLV-3041-TIP3-H2-HT - 3834 142 9556 9555 9557 # SOLV-3042-TIP3-H1-HT SOLV-3042-TIP3-OH2-OT SOLV-3042-TIP3-H2-HT - 3835 142 9559 9558 9560 # SOLV-3043-TIP3-H1-HT SOLV-3043-TIP3-OH2-OT SOLV-3043-TIP3-H2-HT - 3836 142 9562 9561 9563 # SOLV-3044-TIP3-H1-HT SOLV-3044-TIP3-OH2-OT SOLV-3044-TIP3-H2-HT - 3837 142 9565 9564 9566 # SOLV-3045-TIP3-H1-HT SOLV-3045-TIP3-OH2-OT SOLV-3045-TIP3-H2-HT - 3838 142 9568 9567 9569 # SOLV-3046-TIP3-H1-HT SOLV-3046-TIP3-OH2-OT SOLV-3046-TIP3-H2-HT - 3839 142 9571 9570 9572 # SOLV-3047-TIP3-H1-HT SOLV-3047-TIP3-OH2-OT SOLV-3047-TIP3-H2-HT - 3840 142 9574 9573 9575 # SOLV-3048-TIP3-H1-HT SOLV-3048-TIP3-OH2-OT SOLV-3048-TIP3-H2-HT - 3841 142 9577 9576 9578 # SOLV-3049-TIP3-H1-HT SOLV-3049-TIP3-OH2-OT SOLV-3049-TIP3-H2-HT - 3842 142 9580 9579 9581 # SOLV-3050-TIP3-H1-HT SOLV-3050-TIP3-OH2-OT SOLV-3050-TIP3-H2-HT - 3843 142 9583 9582 9584 # SOLV-3051-TIP3-H1-HT SOLV-3051-TIP3-OH2-OT SOLV-3051-TIP3-H2-HT - 3844 142 9586 9585 9587 # SOLV-3052-TIP3-H1-HT SOLV-3052-TIP3-OH2-OT SOLV-3052-TIP3-H2-HT - 3845 142 9589 9588 9590 # SOLV-3053-TIP3-H1-HT SOLV-3053-TIP3-OH2-OT SOLV-3053-TIP3-H2-HT - 3846 142 9592 9591 9593 # SOLV-3054-TIP3-H1-HT SOLV-3054-TIP3-OH2-OT SOLV-3054-TIP3-H2-HT - 3847 142 9595 9594 9596 # SOLV-3055-TIP3-H1-HT SOLV-3055-TIP3-OH2-OT SOLV-3055-TIP3-H2-HT - 3848 142 9598 9597 9599 # SOLV-3056-TIP3-H1-HT SOLV-3056-TIP3-OH2-OT SOLV-3056-TIP3-H2-HT - 3849 142 9601 9600 9602 # SOLV-3057-TIP3-H1-HT SOLV-3057-TIP3-OH2-OT SOLV-3057-TIP3-H2-HT - 3850 142 9604 9603 9605 # SOLV-3058-TIP3-H1-HT SOLV-3058-TIP3-OH2-OT SOLV-3058-TIP3-H2-HT - 3851 142 9607 9606 9608 # SOLV-3059-TIP3-H1-HT SOLV-3059-TIP3-OH2-OT SOLV-3059-TIP3-H2-HT - 3852 142 9610 9609 9611 # SOLV-3060-TIP3-H1-HT SOLV-3060-TIP3-OH2-OT SOLV-3060-TIP3-H2-HT - 3853 142 9613 9612 9614 # SOLV-3061-TIP3-H1-HT SOLV-3061-TIP3-OH2-OT SOLV-3061-TIP3-H2-HT - 3854 142 9616 9615 9617 # SOLV-3062-TIP3-H1-HT SOLV-3062-TIP3-OH2-OT SOLV-3062-TIP3-H2-HT - 3855 142 9619 9618 9620 # SOLV-3063-TIP3-H1-HT SOLV-3063-TIP3-OH2-OT SOLV-3063-TIP3-H2-HT - 3856 142 9622 9621 9623 # SOLV-3064-TIP3-H1-HT SOLV-3064-TIP3-OH2-OT SOLV-3064-TIP3-H2-HT - 3857 142 9625 9624 9626 # SOLV-3065-TIP3-H1-HT SOLV-3065-TIP3-OH2-OT SOLV-3065-TIP3-H2-HT - 3858 142 9628 9627 9629 # SOLV-3066-TIP3-H1-HT SOLV-3066-TIP3-OH2-OT SOLV-3066-TIP3-H2-HT - 3859 142 9631 9630 9632 # SOLV-3067-TIP3-H1-HT SOLV-3067-TIP3-OH2-OT SOLV-3067-TIP3-H2-HT - 3860 142 9634 9633 9635 # SOLV-3068-TIP3-H1-HT SOLV-3068-TIP3-OH2-OT SOLV-3068-TIP3-H2-HT - 3861 142 9637 9636 9638 # SOLV-3069-TIP3-H1-HT SOLV-3069-TIP3-OH2-OT SOLV-3069-TIP3-H2-HT - 3862 142 9640 9639 9641 # SOLV-3070-TIP3-H1-HT SOLV-3070-TIP3-OH2-OT SOLV-3070-TIP3-H2-HT - 3863 142 9643 9642 9644 # SOLV-3071-TIP3-H1-HT SOLV-3071-TIP3-OH2-OT SOLV-3071-TIP3-H2-HT - 3864 142 9646 9645 9647 # SOLV-3072-TIP3-H1-HT SOLV-3072-TIP3-OH2-OT SOLV-3072-TIP3-H2-HT - 3865 142 9649 9648 9650 # SOLV-3073-TIP3-H1-HT SOLV-3073-TIP3-OH2-OT SOLV-3073-TIP3-H2-HT - 3866 142 9652 9651 9653 # SOLV-3074-TIP3-H1-HT SOLV-3074-TIP3-OH2-OT SOLV-3074-TIP3-H2-HT - 3867 142 9655 9654 9656 # SOLV-3075-TIP3-H1-HT SOLV-3075-TIP3-OH2-OT SOLV-3075-TIP3-H2-HT - 3868 142 9658 9657 9659 # SOLV-3076-TIP3-H1-HT SOLV-3076-TIP3-OH2-OT SOLV-3076-TIP3-H2-HT - 3869 142 9661 9660 9662 # SOLV-3077-TIP3-H1-HT SOLV-3077-TIP3-OH2-OT SOLV-3077-TIP3-H2-HT - 3870 142 9664 9663 9665 # SOLV-3078-TIP3-H1-HT SOLV-3078-TIP3-OH2-OT SOLV-3078-TIP3-H2-HT - 3871 142 9667 9666 9668 # SOLV-3079-TIP3-H1-HT SOLV-3079-TIP3-OH2-OT SOLV-3079-TIP3-H2-HT - 3872 142 9670 9669 9671 # SOLV-3080-TIP3-H1-HT SOLV-3080-TIP3-OH2-OT SOLV-3080-TIP3-H2-HT - 3873 142 9673 9672 9674 # SOLV-3081-TIP3-H1-HT SOLV-3081-TIP3-OH2-OT SOLV-3081-TIP3-H2-HT - 3874 142 9676 9675 9677 # SOLV-3082-TIP3-H1-HT SOLV-3082-TIP3-OH2-OT SOLV-3082-TIP3-H2-HT - 3875 142 9679 9678 9680 # SOLV-3083-TIP3-H1-HT SOLV-3083-TIP3-OH2-OT SOLV-3083-TIP3-H2-HT - 3876 142 9682 9681 9683 # SOLV-3084-TIP3-H1-HT SOLV-3084-TIP3-OH2-OT SOLV-3084-TIP3-H2-HT - 3877 142 9685 9684 9686 # SOLV-3085-TIP3-H1-HT SOLV-3085-TIP3-OH2-OT SOLV-3085-TIP3-H2-HT - 3878 142 9688 9687 9689 # SOLV-3086-TIP3-H1-HT SOLV-3086-TIP3-OH2-OT SOLV-3086-TIP3-H2-HT - 3879 142 9691 9690 9692 # SOLV-3087-TIP3-H1-HT SOLV-3087-TIP3-OH2-OT SOLV-3087-TIP3-H2-HT - 3880 142 9694 9693 9695 # SOLV-3088-TIP3-H1-HT SOLV-3088-TIP3-OH2-OT SOLV-3088-TIP3-H2-HT - 3881 142 9697 9696 9698 # SOLV-3089-TIP3-H1-HT SOLV-3089-TIP3-OH2-OT SOLV-3089-TIP3-H2-HT - 3882 142 9700 9699 9701 # SOLV-3090-TIP3-H1-HT SOLV-3090-TIP3-OH2-OT SOLV-3090-TIP3-H2-HT - 3883 142 9703 9702 9704 # SOLV-3091-TIP3-H1-HT SOLV-3091-TIP3-OH2-OT SOLV-3091-TIP3-H2-HT - 3884 142 9706 9705 9707 # SOLV-3092-TIP3-H1-HT SOLV-3092-TIP3-OH2-OT SOLV-3092-TIP3-H2-HT - 3885 142 9709 9708 9710 # SOLV-3093-TIP3-H1-HT SOLV-3093-TIP3-OH2-OT SOLV-3093-TIP3-H2-HT - 3886 142 9712 9711 9713 # SOLV-3094-TIP3-H1-HT SOLV-3094-TIP3-OH2-OT SOLV-3094-TIP3-H2-HT - 3887 142 9715 9714 9716 # SOLV-3095-TIP3-H1-HT SOLV-3095-TIP3-OH2-OT SOLV-3095-TIP3-H2-HT - 3888 142 9718 9717 9719 # SOLV-3096-TIP3-H1-HT SOLV-3096-TIP3-OH2-OT SOLV-3096-TIP3-H2-HT - 3889 142 9721 9720 9722 # SOLV-3097-TIP3-H1-HT SOLV-3097-TIP3-OH2-OT SOLV-3097-TIP3-H2-HT - 3890 142 9724 9723 9725 # SOLV-3098-TIP3-H1-HT SOLV-3098-TIP3-OH2-OT SOLV-3098-TIP3-H2-HT - 3891 142 9727 9726 9728 # SOLV-3099-TIP3-H1-HT SOLV-3099-TIP3-OH2-OT SOLV-3099-TIP3-H2-HT - 3892 142 9730 9729 9731 # SOLV-3100-TIP3-H1-HT SOLV-3100-TIP3-OH2-OT SOLV-3100-TIP3-H2-HT - 3893 142 9733 9732 9734 # SOLV-3101-TIP3-H1-HT SOLV-3101-TIP3-OH2-OT SOLV-3101-TIP3-H2-HT - 3894 142 9736 9735 9737 # SOLV-3102-TIP3-H1-HT SOLV-3102-TIP3-OH2-OT SOLV-3102-TIP3-H2-HT - 3895 142 9739 9738 9740 # SOLV-3103-TIP3-H1-HT SOLV-3103-TIP3-OH2-OT SOLV-3103-TIP3-H2-HT - 3896 142 9742 9741 9743 # SOLV-3104-TIP3-H1-HT SOLV-3104-TIP3-OH2-OT SOLV-3104-TIP3-H2-HT - 3897 142 9745 9744 9746 # SOLV-3105-TIP3-H1-HT SOLV-3105-TIP3-OH2-OT SOLV-3105-TIP3-H2-HT - 3898 142 9748 9747 9749 # SOLV-3106-TIP3-H1-HT SOLV-3106-TIP3-OH2-OT SOLV-3106-TIP3-H2-HT - 3899 142 9751 9750 9752 # SOLV-3107-TIP3-H1-HT SOLV-3107-TIP3-OH2-OT SOLV-3107-TIP3-H2-HT - 3900 142 9754 9753 9755 # SOLV-3108-TIP3-H1-HT SOLV-3108-TIP3-OH2-OT SOLV-3108-TIP3-H2-HT - 3901 142 9757 9756 9758 # SOLV-3109-TIP3-H1-HT SOLV-3109-TIP3-OH2-OT SOLV-3109-TIP3-H2-HT - 3902 142 9760 9759 9761 # SOLV-3110-TIP3-H1-HT SOLV-3110-TIP3-OH2-OT SOLV-3110-TIP3-H2-HT - 3903 142 9763 9762 9764 # SOLV-3111-TIP3-H1-HT SOLV-3111-TIP3-OH2-OT SOLV-3111-TIP3-H2-HT - 3904 142 9766 9765 9767 # SOLV-3112-TIP3-H1-HT SOLV-3112-TIP3-OH2-OT SOLV-3112-TIP3-H2-HT - 3905 142 9769 9768 9770 # SOLV-3113-TIP3-H1-HT SOLV-3113-TIP3-OH2-OT SOLV-3113-TIP3-H2-HT - 3906 142 9772 9771 9773 # SOLV-3114-TIP3-H1-HT SOLV-3114-TIP3-OH2-OT SOLV-3114-TIP3-H2-HT - 3907 142 9775 9774 9776 # SOLV-3115-TIP3-H1-HT SOLV-3115-TIP3-OH2-OT SOLV-3115-TIP3-H2-HT - 3908 142 9778 9777 9779 # SOLV-3116-TIP3-H1-HT SOLV-3116-TIP3-OH2-OT SOLV-3116-TIP3-H2-HT - 3909 142 9781 9780 9782 # SOLV-3117-TIP3-H1-HT SOLV-3117-TIP3-OH2-OT SOLV-3117-TIP3-H2-HT - 3910 142 9784 9783 9785 # SOLV-3118-TIP3-H1-HT SOLV-3118-TIP3-OH2-OT SOLV-3118-TIP3-H2-HT - 3911 142 9787 9786 9788 # SOLV-3119-TIP3-H1-HT SOLV-3119-TIP3-OH2-OT SOLV-3119-TIP3-H2-HT - 3912 142 9790 9789 9791 # SOLV-3120-TIP3-H1-HT SOLV-3120-TIP3-OH2-OT SOLV-3120-TIP3-H2-HT - 3913 142 9793 9792 9794 # SOLV-3121-TIP3-H1-HT SOLV-3121-TIP3-OH2-OT SOLV-3121-TIP3-H2-HT - 3914 142 9796 9795 9797 # SOLV-3122-TIP3-H1-HT SOLV-3122-TIP3-OH2-OT SOLV-3122-TIP3-H2-HT - 3915 142 9799 9798 9800 # SOLV-3123-TIP3-H1-HT SOLV-3123-TIP3-OH2-OT SOLV-3123-TIP3-H2-HT - 3916 142 9802 9801 9803 # SOLV-3124-TIP3-H1-HT SOLV-3124-TIP3-OH2-OT SOLV-3124-TIP3-H2-HT - 3917 142 9805 9804 9806 # SOLV-3125-TIP3-H1-HT SOLV-3125-TIP3-OH2-OT SOLV-3125-TIP3-H2-HT - 3918 142 9808 9807 9809 # SOLV-3126-TIP3-H1-HT SOLV-3126-TIP3-OH2-OT SOLV-3126-TIP3-H2-HT - 3919 142 9811 9810 9812 # SOLV-3127-TIP3-H1-HT SOLV-3127-TIP3-OH2-OT SOLV-3127-TIP3-H2-HT - 3920 142 9814 9813 9815 # SOLV-3128-TIP3-H1-HT SOLV-3128-TIP3-OH2-OT SOLV-3128-TIP3-H2-HT - 3921 142 9817 9816 9818 # SOLV-3129-TIP3-H1-HT SOLV-3129-TIP3-OH2-OT SOLV-3129-TIP3-H2-HT - 3922 142 9820 9819 9821 # SOLV-3130-TIP3-H1-HT SOLV-3130-TIP3-OH2-OT SOLV-3130-TIP3-H2-HT - 3923 142 9823 9822 9824 # SOLV-3131-TIP3-H1-HT SOLV-3131-TIP3-OH2-OT SOLV-3131-TIP3-H2-HT - 3924 142 9826 9825 9827 # SOLV-3132-TIP3-H1-HT SOLV-3132-TIP3-OH2-OT SOLV-3132-TIP3-H2-HT - 3925 142 9829 9828 9830 # SOLV-3133-TIP3-H1-HT SOLV-3133-TIP3-OH2-OT SOLV-3133-TIP3-H2-HT - 3926 142 9832 9831 9833 # SOLV-3134-TIP3-H1-HT SOLV-3134-TIP3-OH2-OT SOLV-3134-TIP3-H2-HT - 3927 142 9835 9834 9836 # SOLV-3135-TIP3-H1-HT SOLV-3135-TIP3-OH2-OT SOLV-3135-TIP3-H2-HT - 3928 142 9838 9837 9839 # SOLV-3136-TIP3-H1-HT SOLV-3136-TIP3-OH2-OT SOLV-3136-TIP3-H2-HT - 3929 142 9841 9840 9842 # SOLV-3137-TIP3-H1-HT SOLV-3137-TIP3-OH2-OT SOLV-3137-TIP3-H2-HT - 3930 142 9844 9843 9845 # SOLV-3138-TIP3-H1-HT SOLV-3138-TIP3-OH2-OT SOLV-3138-TIP3-H2-HT - 3931 142 9847 9846 9848 # SOLV-3139-TIP3-H1-HT SOLV-3139-TIP3-OH2-OT SOLV-3139-TIP3-H2-HT - 3932 142 9850 9849 9851 # SOLV-3140-TIP3-H1-HT SOLV-3140-TIP3-OH2-OT SOLV-3140-TIP3-H2-HT - 3933 142 9853 9852 9854 # SOLV-3141-TIP3-H1-HT SOLV-3141-TIP3-OH2-OT SOLV-3141-TIP3-H2-HT - 3934 142 9856 9855 9857 # SOLV-3142-TIP3-H1-HT SOLV-3142-TIP3-OH2-OT SOLV-3142-TIP3-H2-HT - 3935 142 9859 9858 9860 # SOLV-3143-TIP3-H1-HT SOLV-3143-TIP3-OH2-OT SOLV-3143-TIP3-H2-HT - 3936 142 9862 9861 9863 # SOLV-3144-TIP3-H1-HT SOLV-3144-TIP3-OH2-OT SOLV-3144-TIP3-H2-HT - 3937 142 9865 9864 9866 # SOLV-3145-TIP3-H1-HT SOLV-3145-TIP3-OH2-OT SOLV-3145-TIP3-H2-HT - 3938 142 9868 9867 9869 # SOLV-3146-TIP3-H1-HT SOLV-3146-TIP3-OH2-OT SOLV-3146-TIP3-H2-HT - 3939 142 9871 9870 9872 # SOLV-3147-TIP3-H1-HT SOLV-3147-TIP3-OH2-OT SOLV-3147-TIP3-H2-HT - 3940 142 9874 9873 9875 # SOLV-3148-TIP3-H1-HT SOLV-3148-TIP3-OH2-OT SOLV-3148-TIP3-H2-HT - 3941 142 9877 9876 9878 # SOLV-3149-TIP3-H1-HT SOLV-3149-TIP3-OH2-OT SOLV-3149-TIP3-H2-HT - 3942 142 9880 9879 9881 # SOLV-3150-TIP3-H1-HT SOLV-3150-TIP3-OH2-OT SOLV-3150-TIP3-H2-HT - 3943 142 9883 9882 9884 # SOLV-3151-TIP3-H1-HT SOLV-3151-TIP3-OH2-OT SOLV-3151-TIP3-H2-HT - 3944 142 9886 9885 9887 # SOLV-3152-TIP3-H1-HT SOLV-3152-TIP3-OH2-OT SOLV-3152-TIP3-H2-HT - 3945 142 9889 9888 9890 # SOLV-3153-TIP3-H1-HT SOLV-3153-TIP3-OH2-OT SOLV-3153-TIP3-H2-HT - 3946 142 9892 9891 9893 # SOLV-3154-TIP3-H1-HT SOLV-3154-TIP3-OH2-OT SOLV-3154-TIP3-H2-HT - 3947 142 9895 9894 9896 # SOLV-3155-TIP3-H1-HT SOLV-3155-TIP3-OH2-OT SOLV-3155-TIP3-H2-HT - 3948 142 9898 9897 9899 # SOLV-3156-TIP3-H1-HT SOLV-3156-TIP3-OH2-OT SOLV-3156-TIP3-H2-HT - 3949 142 9901 9900 9902 # SOLV-3157-TIP3-H1-HT SOLV-3157-TIP3-OH2-OT SOLV-3157-TIP3-H2-HT - 3950 142 9904 9903 9905 # SOLV-3158-TIP3-H1-HT SOLV-3158-TIP3-OH2-OT SOLV-3158-TIP3-H2-HT - 3951 142 9907 9906 9908 # SOLV-3159-TIP3-H1-HT SOLV-3159-TIP3-OH2-OT SOLV-3159-TIP3-H2-HT - 3952 142 9910 9909 9911 # SOLV-3160-TIP3-H1-HT SOLV-3160-TIP3-OH2-OT SOLV-3160-TIP3-H2-HT - 3953 142 9913 9912 9914 # SOLV-3161-TIP3-H1-HT SOLV-3161-TIP3-OH2-OT SOLV-3161-TIP3-H2-HT - 3954 142 9916 9915 9917 # SOLV-3162-TIP3-H1-HT SOLV-3162-TIP3-OH2-OT SOLV-3162-TIP3-H2-HT - 3955 142 9919 9918 9920 # SOLV-3163-TIP3-H1-HT SOLV-3163-TIP3-OH2-OT SOLV-3163-TIP3-H2-HT - 3956 142 9922 9921 9923 # SOLV-3164-TIP3-H1-HT SOLV-3164-TIP3-OH2-OT SOLV-3164-TIP3-H2-HT - 3957 142 9925 9924 9926 # SOLV-3165-TIP3-H1-HT SOLV-3165-TIP3-OH2-OT SOLV-3165-TIP3-H2-HT - 3958 142 9928 9927 9929 # SOLV-3166-TIP3-H1-HT SOLV-3166-TIP3-OH2-OT SOLV-3166-TIP3-H2-HT - 3959 142 9931 9930 9932 # SOLV-3167-TIP3-H1-HT SOLV-3167-TIP3-OH2-OT SOLV-3167-TIP3-H2-HT - 3960 142 9934 9933 9935 # SOLV-3168-TIP3-H1-HT SOLV-3168-TIP3-OH2-OT SOLV-3168-TIP3-H2-HT - 3961 142 9937 9936 9938 # SOLV-3169-TIP3-H1-HT SOLV-3169-TIP3-OH2-OT SOLV-3169-TIP3-H2-HT - 3962 142 9940 9939 9941 # SOLV-3170-TIP3-H1-HT SOLV-3170-TIP3-OH2-OT SOLV-3170-TIP3-H2-HT - 3963 142 9943 9942 9944 # SOLV-3171-TIP3-H1-HT SOLV-3171-TIP3-OH2-OT SOLV-3171-TIP3-H2-HT - 3964 142 9946 9945 9947 # SOLV-3172-TIP3-H1-HT SOLV-3172-TIP3-OH2-OT SOLV-3172-TIP3-H2-HT - 3965 142 9949 9948 9950 # SOLV-3173-TIP3-H1-HT SOLV-3173-TIP3-OH2-OT SOLV-3173-TIP3-H2-HT - 3966 142 9952 9951 9953 # SOLV-3174-TIP3-H1-HT SOLV-3174-TIP3-OH2-OT SOLV-3174-TIP3-H2-HT - 3967 142 9955 9954 9956 # SOLV-3175-TIP3-H1-HT SOLV-3175-TIP3-OH2-OT SOLV-3175-TIP3-H2-HT - 3968 142 9958 9957 9959 # SOLV-3176-TIP3-H1-HT SOLV-3176-TIP3-OH2-OT SOLV-3176-TIP3-H2-HT - 3969 142 9961 9960 9962 # SOLV-3177-TIP3-H1-HT SOLV-3177-TIP3-OH2-OT SOLV-3177-TIP3-H2-HT - 3970 142 9964 9963 9965 # SOLV-3178-TIP3-H1-HT SOLV-3178-TIP3-OH2-OT SOLV-3178-TIP3-H2-HT - 3971 142 9967 9966 9968 # SOLV-3179-TIP3-H1-HT SOLV-3179-TIP3-OH2-OT SOLV-3179-TIP3-H2-HT - 3972 142 9970 9969 9971 # SOLV-3180-TIP3-H1-HT SOLV-3180-TIP3-OH2-OT SOLV-3180-TIP3-H2-HT - 3973 142 9973 9972 9974 # SOLV-3181-TIP3-H1-HT SOLV-3181-TIP3-OH2-OT SOLV-3181-TIP3-H2-HT - 3974 142 9976 9975 9977 # SOLV-3182-TIP3-H1-HT SOLV-3182-TIP3-OH2-OT SOLV-3182-TIP3-H2-HT - 3975 142 9979 9978 9980 # SOLV-3183-TIP3-H1-HT SOLV-3183-TIP3-OH2-OT SOLV-3183-TIP3-H2-HT - 3976 142 9982 9981 9983 # SOLV-3184-TIP3-H1-HT SOLV-3184-TIP3-OH2-OT SOLV-3184-TIP3-H2-HT - 3977 142 9985 9984 9986 # SOLV-3185-TIP3-H1-HT SOLV-3185-TIP3-OH2-OT SOLV-3185-TIP3-H2-HT - 3978 142 9988 9987 9989 # SOLV-3186-TIP3-H1-HT SOLV-3186-TIP3-OH2-OT SOLV-3186-TIP3-H2-HT - 3979 142 9991 9990 9992 # SOLV-3187-TIP3-H1-HT SOLV-3187-TIP3-OH2-OT SOLV-3187-TIP3-H2-HT - 3980 142 9994 9993 9995 # SOLV-3188-TIP3-H1-HT SOLV-3188-TIP3-OH2-OT SOLV-3188-TIP3-H2-HT - 3981 142 9997 9996 9998 # SOLV-3189-TIP3-H1-HT SOLV-3189-TIP3-OH2-OT SOLV-3189-TIP3-H2-HT - 3982 142 10000 9999 10001 # SOLV-3190-TIP3-H1-HT SOLV-3190-TIP3-OH2-OT SOLV-3190-TIP3-H2-HT - 3983 142 10003 10002 10004 # SOLV-3191-TIP3-H1-HT SOLV-3191-TIP3-OH2-OT SOLV-3191-TIP3-H2-HT - 3984 142 10006 10005 10007 # SOLV-3192-TIP3-H1-HT SOLV-3192-TIP3-OH2-OT SOLV-3192-TIP3-H2-HT - 3985 142 10009 10008 10010 # SOLV-3193-TIP3-H1-HT SOLV-3193-TIP3-OH2-OT SOLV-3193-TIP3-H2-HT - 3986 142 10012 10011 10013 # SOLV-3194-TIP3-H1-HT SOLV-3194-TIP3-OH2-OT SOLV-3194-TIP3-H2-HT - 3987 142 10015 10014 10016 # SOLV-3195-TIP3-H1-HT SOLV-3195-TIP3-OH2-OT SOLV-3195-TIP3-H2-HT - 3988 142 10018 10017 10019 # SOLV-3196-TIP3-H1-HT SOLV-3196-TIP3-OH2-OT SOLV-3196-TIP3-H2-HT - 3989 142 10021 10020 10022 # SOLV-3197-TIP3-H1-HT SOLV-3197-TIP3-OH2-OT SOLV-3197-TIP3-H2-HT - 3990 142 10024 10023 10025 # SOLV-3198-TIP3-H1-HT SOLV-3198-TIP3-OH2-OT SOLV-3198-TIP3-H2-HT - 3991 142 10027 10026 10028 # SOLV-3199-TIP3-H1-HT SOLV-3199-TIP3-OH2-OT SOLV-3199-TIP3-H2-HT - 3992 142 10030 10029 10031 # SOLV-3200-TIP3-H1-HT SOLV-3200-TIP3-OH2-OT SOLV-3200-TIP3-H2-HT - 3993 142 10033 10032 10034 # SOLV-3201-TIP3-H1-HT SOLV-3201-TIP3-OH2-OT SOLV-3201-TIP3-H2-HT - 3994 142 10036 10035 10037 # SOLV-3202-TIP3-H1-HT SOLV-3202-TIP3-OH2-OT SOLV-3202-TIP3-H2-HT - 3995 142 10039 10038 10040 # SOLV-3203-TIP3-H1-HT SOLV-3203-TIP3-OH2-OT SOLV-3203-TIP3-H2-HT - 3996 142 10042 10041 10043 # SOLV-3204-TIP3-H1-HT SOLV-3204-TIP3-OH2-OT SOLV-3204-TIP3-H2-HT - 3997 142 10045 10044 10046 # SOLV-3205-TIP3-H1-HT SOLV-3205-TIP3-OH2-OT SOLV-3205-TIP3-H2-HT - 3998 142 10048 10047 10049 # SOLV-3206-TIP3-H1-HT SOLV-3206-TIP3-OH2-OT SOLV-3206-TIP3-H2-HT - 3999 142 10051 10050 10052 # SOLV-3207-TIP3-H1-HT SOLV-3207-TIP3-OH2-OT SOLV-3207-TIP3-H2-HT - 4000 142 10054 10053 10055 # SOLV-3208-TIP3-H1-HT SOLV-3208-TIP3-OH2-OT SOLV-3208-TIP3-H2-HT - 4001 142 10057 10056 10058 # SOLV-3209-TIP3-H1-HT SOLV-3209-TIP3-OH2-OT SOLV-3209-TIP3-H2-HT - 4002 142 10060 10059 10061 # SOLV-3210-TIP3-H1-HT SOLV-3210-TIP3-OH2-OT SOLV-3210-TIP3-H2-HT - 4003 142 10063 10062 10064 # SOLV-3211-TIP3-H1-HT SOLV-3211-TIP3-OH2-OT SOLV-3211-TIP3-H2-HT - 4004 142 10066 10065 10067 # SOLV-3212-TIP3-H1-HT SOLV-3212-TIP3-OH2-OT SOLV-3212-TIP3-H2-HT - 4005 142 10069 10068 10070 # SOLV-3213-TIP3-H1-HT SOLV-3213-TIP3-OH2-OT SOLV-3213-TIP3-H2-HT - 4006 142 10072 10071 10073 # SOLV-3214-TIP3-H1-HT SOLV-3214-TIP3-OH2-OT SOLV-3214-TIP3-H2-HT - 4007 142 10075 10074 10076 # SOLV-3215-TIP3-H1-HT SOLV-3215-TIP3-OH2-OT SOLV-3215-TIP3-H2-HT - 4008 142 10078 10077 10079 # SOLV-3216-TIP3-H1-HT SOLV-3216-TIP3-OH2-OT SOLV-3216-TIP3-H2-HT - 4009 142 10081 10080 10082 # SOLV-3217-TIP3-H1-HT SOLV-3217-TIP3-OH2-OT SOLV-3217-TIP3-H2-HT - 4010 142 10084 10083 10085 # SOLV-3218-TIP3-H1-HT SOLV-3218-TIP3-OH2-OT SOLV-3218-TIP3-H2-HT - 4011 142 10087 10086 10088 # SOLV-3219-TIP3-H1-HT SOLV-3219-TIP3-OH2-OT SOLV-3219-TIP3-H2-HT - 4012 142 10090 10089 10091 # SOLV-3220-TIP3-H1-HT SOLV-3220-TIP3-OH2-OT SOLV-3220-TIP3-H2-HT - 4013 142 10093 10092 10094 # SOLV-3221-TIP3-H1-HT SOLV-3221-TIP3-OH2-OT SOLV-3221-TIP3-H2-HT - 4014 142 10096 10095 10097 # SOLV-3222-TIP3-H1-HT SOLV-3222-TIP3-OH2-OT SOLV-3222-TIP3-H2-HT - 4015 142 10099 10098 10100 # SOLV-3223-TIP3-H1-HT SOLV-3223-TIP3-OH2-OT SOLV-3223-TIP3-H2-HT - 4016 142 10102 10101 10103 # SOLV-3224-TIP3-H1-HT SOLV-3224-TIP3-OH2-OT SOLV-3224-TIP3-H2-HT - 4017 142 10105 10104 10106 # SOLV-3225-TIP3-H1-HT SOLV-3225-TIP3-OH2-OT SOLV-3225-TIP3-H2-HT - 4018 142 10108 10107 10109 # SOLV-3226-TIP3-H1-HT SOLV-3226-TIP3-OH2-OT SOLV-3226-TIP3-H2-HT - 4019 142 10111 10110 10112 # SOLV-3227-TIP3-H1-HT SOLV-3227-TIP3-OH2-OT SOLV-3227-TIP3-H2-HT - 4020 142 10114 10113 10115 # SOLV-3228-TIP3-H1-HT SOLV-3228-TIP3-OH2-OT SOLV-3228-TIP3-H2-HT - 4021 142 10117 10116 10118 # SOLV-3229-TIP3-H1-HT SOLV-3229-TIP3-OH2-OT SOLV-3229-TIP3-H2-HT - 4022 142 10120 10119 10121 # SOLV-3230-TIP3-H1-HT SOLV-3230-TIP3-OH2-OT SOLV-3230-TIP3-H2-HT - 4023 142 10123 10122 10124 # SOLV-3231-TIP3-H1-HT SOLV-3231-TIP3-OH2-OT SOLV-3231-TIP3-H2-HT - 4024 142 10126 10125 10127 # SOLV-3232-TIP3-H1-HT SOLV-3232-TIP3-OH2-OT SOLV-3232-TIP3-H2-HT - 4025 142 10129 10128 10130 # SOLV-3233-TIP3-H1-HT SOLV-3233-TIP3-OH2-OT SOLV-3233-TIP3-H2-HT - 4026 142 10132 10131 10133 # SOLV-3234-TIP3-H1-HT SOLV-3234-TIP3-OH2-OT SOLV-3234-TIP3-H2-HT - 4027 142 10135 10134 10136 # SOLV-3235-TIP3-H1-HT SOLV-3235-TIP3-OH2-OT SOLV-3235-TIP3-H2-HT - 4028 142 10138 10137 10139 # SOLV-3236-TIP3-H1-HT SOLV-3236-TIP3-OH2-OT SOLV-3236-TIP3-H2-HT - 4029 142 10141 10140 10142 # SOLV-3237-TIP3-H1-HT SOLV-3237-TIP3-OH2-OT SOLV-3237-TIP3-H2-HT - 4030 142 10144 10143 10145 # SOLV-3238-TIP3-H1-HT SOLV-3238-TIP3-OH2-OT SOLV-3238-TIP3-H2-HT - 4031 142 10147 10146 10148 # SOLV-3239-TIP3-H1-HT SOLV-3239-TIP3-OH2-OT SOLV-3239-TIP3-H2-HT - 4032 142 10150 10149 10151 # SOLV-3240-TIP3-H1-HT SOLV-3240-TIP3-OH2-OT SOLV-3240-TIP3-H2-HT - 4033 142 10153 10152 10154 # SOLV-3241-TIP3-H1-HT SOLV-3241-TIP3-OH2-OT SOLV-3241-TIP3-H2-HT - 4034 142 10156 10155 10157 # SOLV-3242-TIP3-H1-HT SOLV-3242-TIP3-OH2-OT SOLV-3242-TIP3-H2-HT - 4035 142 10159 10158 10160 # SOLV-3243-TIP3-H1-HT SOLV-3243-TIP3-OH2-OT SOLV-3243-TIP3-H2-HT - 4036 142 10162 10161 10163 # SOLV-3244-TIP3-H1-HT SOLV-3244-TIP3-OH2-OT SOLV-3244-TIP3-H2-HT - 4037 142 10165 10164 10166 # SOLV-3245-TIP3-H1-HT SOLV-3245-TIP3-OH2-OT SOLV-3245-TIP3-H2-HT - 4038 142 10168 10167 10169 # SOLV-3246-TIP3-H1-HT SOLV-3246-TIP3-OH2-OT SOLV-3246-TIP3-H2-HT - 4039 142 10171 10170 10172 # SOLV-3247-TIP3-H1-HT SOLV-3247-TIP3-OH2-OT SOLV-3247-TIP3-H2-HT - 4040 142 10174 10173 10175 # SOLV-3248-TIP3-H1-HT SOLV-3248-TIP3-OH2-OT SOLV-3248-TIP3-H2-HT - 4041 142 10177 10176 10178 # SOLV-3249-TIP3-H1-HT SOLV-3249-TIP3-OH2-OT SOLV-3249-TIP3-H2-HT - 4042 142 10180 10179 10181 # SOLV-3250-TIP3-H1-HT SOLV-3250-TIP3-OH2-OT SOLV-3250-TIP3-H2-HT - 4043 142 10183 10182 10184 # SOLV-3251-TIP3-H1-HT SOLV-3251-TIP3-OH2-OT SOLV-3251-TIP3-H2-HT - 4044 142 10186 10185 10187 # SOLV-3252-TIP3-H1-HT SOLV-3252-TIP3-OH2-OT SOLV-3252-TIP3-H2-HT - 4045 142 10189 10188 10190 # SOLV-3253-TIP3-H1-HT SOLV-3253-TIP3-OH2-OT SOLV-3253-TIP3-H2-HT - 4046 142 10192 10191 10193 # SOLV-3254-TIP3-H1-HT SOLV-3254-TIP3-OH2-OT SOLV-3254-TIP3-H2-HT - 4047 142 10195 10194 10196 # SOLV-3255-TIP3-H1-HT SOLV-3255-TIP3-OH2-OT SOLV-3255-TIP3-H2-HT - 4048 142 10198 10197 10199 # SOLV-3256-TIP3-H1-HT SOLV-3256-TIP3-OH2-OT SOLV-3256-TIP3-H2-HT - 4049 142 10201 10200 10202 # SOLV-3257-TIP3-H1-HT SOLV-3257-TIP3-OH2-OT SOLV-3257-TIP3-H2-HT - 4050 142 10204 10203 10205 # SOLV-3258-TIP3-H1-HT SOLV-3258-TIP3-OH2-OT SOLV-3258-TIP3-H2-HT - 4051 142 10207 10206 10208 # SOLV-3259-TIP3-H1-HT SOLV-3259-TIP3-OH2-OT SOLV-3259-TIP3-H2-HT - 4052 142 10210 10209 10211 # SOLV-3260-TIP3-H1-HT SOLV-3260-TIP3-OH2-OT SOLV-3260-TIP3-H2-HT - 4053 142 10213 10212 10214 # SOLV-3261-TIP3-H1-HT SOLV-3261-TIP3-OH2-OT SOLV-3261-TIP3-H2-HT - 4054 142 10216 10215 10217 # SOLV-3262-TIP3-H1-HT SOLV-3262-TIP3-OH2-OT SOLV-3262-TIP3-H2-HT - 4055 142 10219 10218 10220 # SOLV-3263-TIP3-H1-HT SOLV-3263-TIP3-OH2-OT SOLV-3263-TIP3-H2-HT - 4056 142 10222 10221 10223 # SOLV-3264-TIP3-H1-HT SOLV-3264-TIP3-OH2-OT SOLV-3264-TIP3-H2-HT - 4057 142 10225 10224 10226 # SOLV-3265-TIP3-H1-HT SOLV-3265-TIP3-OH2-OT SOLV-3265-TIP3-H2-HT - -Dihedral Coeffs - - 1 0.1000 1 180 1.00 # C CT1 CT1 CT2 - 2 0.5200 2 180 0.00 # C CT1 CT1 CT2 - 3 0.2900 3 180 0.00 # C CT1 CT1 CT2 - 4 0.1400 1 180 1.00 # C CT1 CT1 CT3 - 5 0.2600 2 180 0.00 # C CT1 CT1 CT3 - 6 0.3300 3 180 0.00 # C CT1 CT1 CT3 - 7 1.2800 1 180 1.00 # C CT1 CT2 CA - 8 0.9400 2 180 0.00 # C CT1 CT2 CA - 9 1.5700 3 180 0.00 # C CT1 CT2 CA - 10 1.4100 1 180 1.00 # C CT1 CT2 CC - 11 1.2900 2 180 0.00 # C CT1 CT2 CC - 12 0.5900 3 180 0.00 # C CT1 CT2 CC - 13 0.1800 1 180 1.00 # C CT1 CT2 CPH1 - 14 0.6400 2 180 0.00 # C CT1 CT2 CPH1 - 15 0.8700 3 180 0.00 # C CT1 CT2 CPH1 - 16 0.3500 1 180 1.00 # C CT1 CT2 CT2 - 17 0.4200 2 180 0.00 # C CT1 CT2 CT2 - 18 1.9100 3 180 0.00 # C CT1 CT2 CT2 - 19 0.2400 1 180 1.00 # C CT1 CT2 S - 20 0.7500 2 180 0.00 # C CT1 CT2 S - 21 1.3500 3 180 0.00 # C CT1 CT2 S - 22 0.1100 1 0 1.00 # C CT1 CT2A CT2 - 23 0.9800 2 180 0.00 # C CT1 CT2A CT2 - 24 1.6000 3 180 0.00 # C CT1 CT2A CT2 - 25 0.2000 1 180 1.00 # C CT1 NH1 C - 26 0.2000 1 180 1.00 # C CT2 NH1 C - 27 1.8000 1 0 1.00 # C NH1 CT1 CT2A - 28 3.1000 2 180 0.50 # CA CA CA CA - 29 1.0700 1 0 1.00 # CA CA CT2 CT1 - 30 0.2400 2 180 0.00 # CA CA CT2 CT1 - 31 0.1700 3 180 0.00 # CA CA CT2 CT1 - 32 0.5200 1 180 1.00 # CA CT2 CT1 NH1 - 33 0.6200 2 180 0.00 # CA CT2 CT1 NH1 - 34 1.5800 3 0 0.00 # CA CT2 CT1 NH1 - 35 0.2000 1 180 1.00 # CC CT1 NH1 C - 36 0.2800 1 180 1.00 # CC CT2 CT1 NH1 - 37 0.5000 2 180 0.00 # CC CT2 CT1 NH1 - 38 0.3800 3 0 0.00 # CC CT2 CT1 NH1 - 39 0.0000 1 180 1.00 # CC CT2 CT2A CT1 - 40 0.3800 2 180 0.00 # CC CT2 CT2A CT1 - 41 0.5900 3 180 0.00 # CC CT2 CT2A CT1 - 42 2.0000 2 180 1.00 # CN1 CN5G NN4 CN4 - 43 4.6000 2 180 1.00 # CN1 NN2 CN3 HN3 - 44 0.2000 2 180 0.50 # CN1 NN2G CN2 NN3G - 45 6.0000 2 180 0.50 # CN1 NN3 CN2 CN3 - 46 4.6000 2 180 1.00 # CN2 CN3 CN3 HN3 - 47 6.0000 2 180 0.50 # CN2 CN3 CN3 NN2 - 48 7.0000 2 180 1.00 # CN2 CN5 CN5 NN2 - 49 2.0000 2 180 1.00 # CN2 CN5 NN4 CN4 - 50 8.5000 2 180 1.00 # CN2 NN3A CN4 HN3 - 51 1.8000 2 180 0.50 # CN2 NN3A CN4 NN3A - 52 0.2000 2 180 0.50 # CN2 NN3G CN5 CN5G - 53 2.0000 2 180 1.00 # CN2 NN3G CN5 NN2B - 54 1.0000 2 180 1.00 # CN3 CN2 NN1 HN1 - 55 0.6000 2 180 0.50 # CN3 CN3 NN2 CN1 - 56 0.6000 2 180 0.50 # CN3 NN2 CN1 NN3 - 57 6.0000 2 180 0.00 # CN4 NN2 CN5 CN5 - 58 6.0000 2 180 0.00 # CN4 NN2B CN5 CN5G - 59 4.0000 2 180 1.00 # CN4 NN3A CN2 NN1 - 60 1.8000 2 180 0.50 # CN4 NN3A CN5 CN5 - 61 2.0000 2 180 1.00 # CN4 NN3A CN5 NN2 - 62 0.5000 2 180 1.00 # CN5 CN2 NN1 HN1 - 63 10.0000 2 180 0.50 # CN5 CN2 NN3A CN4 - 64 4.0000 2 180 1.00 # CN5 CN5 CN2 NN1 - 65 1.8000 2 180 0.50 # CN5 CN5 CN2 NN3A - 66 6.0000 2 180 0.00 # CN5 CN5 NN4 CN4 - 67 0.2000 2 180 0.50 # CN5 CN5G CN1 NN2G - 68 6.0000 2 180 0.00 # CN5 CN5G NN4 CN4 - 69 5.2000 2 180 1.00 # CN5 NN2 CN4 HN3 - 70 8.5000 2 180 1.00 # CN5 NN3A CN4 HN3 - 71 5.2000 2 180 1.00 # CN5 NN4 CN4 HN3 - 72 14.0000 2 180 0.00 # CN5 NN4 CN4 NN2 - 73 0.2000 2 180 0.50 # CN5G CN1 NN2G CN2 - 74 16.0000 2 180 0.00 # CN5G NN4 CN4 NN2B - 75 0.2000 4 180 1.00 # CN7 CN7 CN8B ON2 - 76 0.8000 3 180 0.00 # CN7 CN7 CN8B ON2 - 77 0.4000 2 0 0.00 # CN7 CN7 CN8B ON2 - 78 2.5000 1 180 0.00 # CN7 CN7 CN8B ON2 - 79 0.2000 4 180 1.00 # CN7 CN7 CN8B ON5 - 80 0.8000 3 180 0.00 # CN7 CN7 CN8B ON5 - 81 0.4000 2 0 0.00 # CN7 CN7 CN8B ON5 - 82 2.5000 1 180 0.00 # CN7 CN7 CN8B ON5 - 83 0.6000 5 0 1.00 # CN7 CN7 ON2 P2 - 84 0.2000 4 0 0.00 # CN7 CN7 ON2 P2 - 85 0.0000 3 180 0.00 # CN7 CN7 ON2 P2 - 86 0.4000 2 0 0.00 # CN7 CN7 ON2 P2 - 87 1.9000 1 180 0.00 # CN7 CN7 ON2 P2 - 88 0.5000 3 0 1.00 # CN7 CN7 ON5 HN5 - 89 0.3000 2 180 0.00 # CN7 CN7 ON5 HN5 - 90 1.5000 1 0 0.00 # CN7 CN7 ON5 HN5 - 91 0.6000 6 180 0.00 # CN7 CN7 ON6 CN7B - 92 0.0000 3 0 1.00 # CN7 CN8 CN7B NN2 - 93 0.0000 3 0 1.00 # CN7 CN8 CN7B NN2B - 94 0.6000 6 0 0.00 # CN7 CN8 CN7B ON6 - 95 0.2000 1 120 1.00 # CN7 CN8B ON2 P2 - 96 1.3300 1 0 1.00 # CN7 CN8B ON5 HN5 - 97 0.1800 2 0 0.00 # CN7 CN8B ON5 HN5 - 98 0.3200 3 0 0.00 # CN7 CN8B ON5 HN5 - 99 0.0000 3 0 1.00 # CN7 ON6 CN7B NN2 - 100 0.0000 3 0 1.00 # CN7 ON6 CN7B NN2B - 101 0.4000 6 0 0.00 # CN7B CN8 CN7 CN7 - 102 11.0000 2 180 1.00 # CN7B NN2 CN1 NN3 - 103 11.0000 2 180 1.00 # CN7B NN2 CN1 ON1C - 104 11.0000 2 180 1.00 # CN7B NN2 CN3 CN3 - 105 0.3000 2 180 1.00 # CN7B NN2 CN3 HN3 - 106 0.3000 2 180 1.00 # CN7B NN2 CN4 HN3 - 107 11.0000 2 180 1.00 # CN7B NN2 CN4 NN4 - 108 11.0000 2 180 1.00 # CN7B NN2 CN5 CN5 - 109 0.3000 2 180 1.00 # CN7B NN2B CN4 HN3 - 110 11.0000 2 180 1.00 # CN7B NN2B CN4 NN4 - 111 11.0000 2 180 1.00 # CN7B NN2B CN5 CN5G - 112 11.0000 2 180 1.00 # CN7B NN2B CN5 NN3G - 113 0.8000 3 0 1.00 # CN7B ON6 CN7 CN8B - 114 0.5000 4 180 1.00 # CN8 CN7 CN7 CN8B - 115 1.0000 4 0 0.00 # CN8 CN7 CN7 ON6 - 116 0.3000 5 180 0.00 # CN8 CN7 CN7 ON6 - 117 0.3000 6 180 0.00 # CN8 CN7 CN7 ON6 - 118 1.9000 1 180 1.00 # CN8 CN7 ON2 P2 - 119 0.5000 3 0 1.00 # CN8 CN7 ON5 HN5 - 120 1.0000 2 180 0.00 # CN8 CN7 ON5 HN5 - 121 0.3000 1 0 0.00 # CN8 CN7 ON5 HN5 - 122 1.0000 3 0 1.00 # CN8 CN7B NN2 CN1 - 123 0.0000 3 180 1.00 # CN8 CN7B NN2 CN3 - 124 0.0000 3 180 1.00 # CN8 CN7B NN2 CN4 - 125 0.3000 3 0 1.00 # CN8 CN7B NN2 CN5 - 126 0.0000 3 180 1.00 # CN8 CN7B NN2B CN4 - 127 0.0000 3 0 1.00 # CN8 CN7B NN2B CN5 - 128 0.6000 6 180 0.00 # CN8 CN7B ON6 CN7 - 129 1.7400 1 0 1.00 # CPH1 CPH1 CT2 CT1 - 130 0.1500 2 0 0.00 # CPH1 CPH1 CT2 CT1 - 131 0.7700 3 180 0.00 # CPH1 CPH1 CT2 CT1 - 132 0.0000 1 0 1.00 # CPH1 CT2 CT1 NH1 - 133 0.0000 2 180 0.00 # CPH1 CT2 CT1 NH1 - 134 0.9000 3 0 0.00 # CPH1 CT2 CT1 NH1 - 135 14.0000 2 180 0.00 # CPH2 NR1 CPH1 CPH1 - 136 14.0000 2 180 0.00 # CPH2 NR2 CPH1 CPH1 - 137 1.6000 1 0 1.00 # CT1 C NH1 CT1 - 138 2.5000 2 180 0.00 # CT1 C NH1 CT1 - 139 0.3800 1 180 1.00 # CT1 CT1 CT2 CT3 - 140 0.1300 2 180 0.00 # CT1 CT1 CT2 CT3 - 141 0.2900 3 180 0.00 # CT1 CT1 CT2 CT3 - 142 0.2000 3 0 1.00 # CT1 CT1 CT2 HA2 - 143 0.2000 3 0 1.00 # CT1 CT1 CT3 HA3 - 144 1.8000 1 0 1.00 # CT1 CT1 NH1 C - 145 0.6200 1 180 1.00 # CT1 CT2 CC NH2 - 146 0.6600 2 180 0.00 # CT1 CT2 CC NH2 - 147 0.7200 3 180 0.00 # CT1 CT2 CC NH2 - 148 0.4200 1 180 1.00 # CT1 CT2 CC O - 149 0.1500 2 180 0.00 # CT1 CT2 CC O - 150 0.9500 3 180 0.00 # CT1 CT2 CC O - 151 1.4900 1 0 1.00 # CT1 CT2 CPH1 NR1 - 152 0.0900 2 180 0.00 # CT1 CT2 CPH1 NR1 - 153 0.7900 3 180 0.00 # CT1 CT2 CPH1 NR1 - 154 0.6300 1 180 1.00 # CT1 CT2 CT2 CT2 - 155 0.0100 2 0 0.00 # CT1 CT2 CT2 CT2 - 156 0.1500 3 0 0.00 # CT1 CT2 CT2 CT2 - 157 0.1900 3 0 1.00 # CT1 CT2 CT2 HA2 - 158 0.1600 3 0 1.00 # CT1 CT2 CT3 HA3 - 159 0.2000 1 0 1.00 # CT1 CT2 S HS - 160 0.6500 2 0 0.00 # CT1 CT2 S HS - 161 0.2200 3 0 0.00 # CT1 CT2 S HS - 162 0.1900 3 0 1.00 # CT1 CT2A CT2 HA2 - 163 1.6000 1 0 1.00 # CT2 C NH1 CT1 - 164 2.5000 2 180 0.00 # CT2 C NH1 CT1 - 165 3.1000 2 180 1.00 # CT2 CA CA CA - 166 3.0000 2 180 1.00 # CT2 CPH1 NR1 CPH2 - 167 0.1200 1 180 1.00 # CT2 CT1 CT1 NH1 - 168 0.3600 2 180 0.00 # CT2 CT1 CT1 NH1 - 169 0.4100 3 0 0.00 # CT2 CT1 CT1 NH1 - 170 1.8000 1 0 1.00 # CT2 CT1 NH1 C - 171 0.8800 1 180 1.00 # CT2 CT2 CT1 NH1 - 172 0.0000 2 180 0.00 # CT2 CT2 CT1 NH1 - 173 1.9000 3 0 0.00 # CT2 CT2 CT1 NH1 - 174 0.1000 2 180 1.00 # CT2 CT2 CT2 CT2 - 175 0.1500 4 0 0.00 # CT2 CT2 CT2 CT2 - 176 0.1000 6 180 0.00 # CT2 CT2 CT2 CT2 - 177 0.1900 3 0 1.00 # CT2 CT2 CT2 HA2 - 178 0.1900 3 0 1.00 # CT2 CT2 CT2 NC2 - 179 0.1900 3 0 1.00 # CT2 CT2 CT2 NH3 - 180 0.0000 6 180 1.00 # CT2 CT2 NC2 C - 181 0.0000 6 180 1.00 # CT2 CT2 NC2 HC - 182 0.1000 3 0 1.00 # CT2 CT2 NH3 HC - 183 0.3000 1 0 1.00 # CT2 CT2A CT1 NH1 - 184 0.3500 2 0 0.00 # CT2 CT2A CT1 NH1 - 185 1.7600 3 0 0.00 # CT2 CT2A CT1 NH1 - 186 2.2500 2 180 1.00 # CT2 NC2 C NC2 - 187 1.6000 1 0 1.00 # CT2 NH1 C CT1 - 188 2.5000 2 180 0.00 # CT2 NH1 C CT1 - 189 0.0000 1 0 1.00 # CT2A CT1 C NH1 - 190 1.4000 1 0 1.00 # CT2A CT1 C O - 191 0.1800 1 0 1.00 # CT3 CT1 CT1 NH1 - 192 0.0600 2 0 0.00 # CT3 CT1 CT1 NH1 - 193 0.5900 3 0 0.00 # CT3 CT1 CT1 NH1 - 194 0.2000 3 0 1.00 # CT3 CT1 CT2 CT3 - 195 0.2000 3 0 1.00 # CT3 CT1 CT2 HA2 - 196 0.2000 3 0 1.00 # CT3 CT1 CT3 HA3 - 197 1.8000 1 0 1.00 # CT3 CT1 NH1 C - 198 2.5000 2 180 1.00 # H NH1 C CT1 - 199 2.5000 2 180 1.00 # H NH1 C CT2 - 200 0.0000 1 0 1.00 # H NH1 CT1 C - 201 0.0000 1 0 1.00 # H NH1 CT1 CC - 202 0.0000 1 0 1.00 # H NH1 CT1 CT1 - 203 0.0000 1 0 1.00 # H NH1 CT1 CT2 - 204 0.0000 1 0 1.00 # H NH1 CT1 CT2A - 205 0.0000 1 0 1.00 # H NH1 CT1 CT3 - 206 0.0000 1 0 1.00 # H NH1 CT2 C - 207 1.4000 2 180 1.00 # H NH2 CC CT2 - 208 1.0000 2 180 1.00 # H NR1 CPH1 CPH1 - 209 1.0000 2 180 1.00 # H NR1 CPH1 CT2 - 210 0.2000 3 0 1.00 # HA1 CT1 CT1 C - 211 0.2000 3 0 1.00 # HA1 CT1 CT2 CT3 - 212 0.2000 3 0 1.00 # HA1 CT1 CT2 HA2 - 213 0.2000 3 0 1.00 # HA1 CT1 CT3 HA3 - 214 0.0000 6 0 1.00 # HA2 CT2 CA CA - 215 0.0500 6 180 1.00 # HA2 CT2 CC OC - 216 0.0000 3 0 1.00 # HA2 CT2 CPH1 CPH1 - 217 0.2000 3 0 1.00 # HA2 CT2 CT1 C - 218 0.1900 3 0 1.00 # HA2 CT2 CT2 HA2 - 219 0.1900 3 0 1.00 # HA2 CT2 CT2 NC2 - 220 0.1900 3 0 1.00 # HA2 CT2 CT2 NH3 - 221 0.1600 3 0 1.00 # HA2 CT2 CT3 HA3 - 222 0.0000 6 180 1.00 # HA2 CT2 NC2 C - 223 0.0000 6 180 1.00 # HA2 CT2 NC2 HC - 224 0.1000 3 0 1.00 # HA2 CT2 NH3 HC - 225 0.2000 3 0 1.00 # HA2 CT2A CT1 C - 226 0.1900 3 0 1.00 # HA2 CT2A CT2 CC - 227 0.1900 3 0 1.00 # HA2 CT2A CT2 HA2 - 228 0.2000 3 0 1.00 # HA3 CT3 CT1 CT2 - 229 0.2000 3 0 1.00 # HB1 CT1 CT1 CT2 - 230 0.2000 3 0 1.00 # HB1 CT1 CT1 CT3 - 231 0.2000 3 0 1.00 # HB1 CT1 CT1 HA1 - 232 0.2000 3 0 1.00 # HB1 CT1 CT2 CA - 233 0.2000 3 0 1.00 # HB1 CT1 CT2 CC - 234 0.2000 3 0 1.00 # HB1 CT1 CT2 CPH1 - 235 0.2000 3 0 1.00 # HB1 CT1 CT2 CT2 - 236 0.2000 3 0 1.00 # HB1 CT1 CT2 HA2 - 237 0.2000 3 0 1.00 # HB1 CT1 CT2 S - 238 0.2000 3 0 1.00 # HB1 CT1 CT2A CT2 - 239 0.2000 3 0 1.00 # HB1 CT1 CT2A HA2 - 240 0.0000 1 0 1.00 # HB1 CT1 NH1 C - 241 0.0000 1 0 1.00 # HB1 CT1 NH1 H - 242 0.0000 1 0 1.00 # HB2 CT2 NH1 C - 243 0.0000 1 0 1.00 # HB2 CT2 NH1 H - 244 3.6000 2 180 1.00 # HN2 NN2G CN1 CN5G - 245 3.6000 2 180 1.00 # HN2 NN2G CN2 NN3G - 246 3.0000 2 180 1.00 # HN3 CN3 CN3 HN3 - 247 5.6000 2 180 1.00 # HN3 CN4 NN2B CN5 - 248 5.6000 2 180 1.00 # HN3 CN4 NN4 CN5G - 249 0.0000 3 0 1.00 # HN7 CN7 CN7 CN8 - 250 0.1950 3 0 1.00 # HN7 CN7 CN7 CN8B - 251 0.1950 3 0 1.00 # HN7 CN7 CN7 HN7 - 252 0.1950 3 0 1.00 # HN7 CN7 CN7 ON2 - 253 0.1950 3 0 1.00 # HN7 CN7 CN7 ON5 - 254 0.1950 3 180 1.00 # HN7 CN7 CN7 ON6 - 255 0.1950 3 0 1.00 # HN7 CN7 CN8 CN7B - 256 0.1950 3 0 1.00 # HN7 CN7 CN8 HN8 - 257 0.1950 3 0 1.00 # HN7 CN7 CN8B HN8 - 258 0.1950 3 0 1.00 # HN7 CN7 CN8B ON2 - 259 0.1950 3 0 1.00 # HN7 CN7 CN8B ON5 - 260 0.0000 3 0 1.00 # HN7 CN7 ON5 HN5 - 261 0.1950 3 0 1.00 # HN7 CN7 ON6 CN7B - 262 0.1950 3 0 1.00 # HN7 CN7B CN8 CN7 - 263 0.1950 3 0 1.00 # HN7 CN7B CN8 HN8 - 264 0.0000 3 0 1.00 # HN7 CN7B NN2 CN1 - 265 0.1950 3 0 1.00 # HN7 CN7B NN2 CN3 - 266 0.1950 3 0 1.00 # HN7 CN7B NN2 CN4 - 267 0.0000 3 0 1.00 # HN7 CN7B NN2 CN5 - 268 0.1950 3 0 1.00 # HN7 CN7B NN2B CN4 - 269 0.0000 3 0 1.00 # HN7 CN7B NN2B CN5 - 270 0.0000 3 0 1.00 # HN7 CN7B ON6 CN7 - 271 0.1950 3 0 1.00 # HN8 CN8 CN7 CN7 - 272 0.0000 3 0 1.00 # HN8 CN8 CN7B NN2 - 273 0.0000 3 0 1.00 # HN8 CN8 CN7B NN2B - 274 0.1950 3 0 1.00 # HN8 CN8 CN7B ON6 - 275 0.1950 3 0 1.00 # HN8 CN8B CN7 CN7 - 276 0.1950 1 0 1.00 # HN8 CN8B CN7 ON6 - 277 0.0000 3 0 1.00 # HN8 CN8B ON5 HN5 - 278 4.2000 2 180 1.00 # HP CA CA CA - 279 4.2000 2 180 1.00 # HP CA CA CT2 - 280 2.4000 2 180 1.00 # HP CA CA HP - 281 3.0000 2 180 1.00 # HR1 CPH2 NR1 CPH1 - 282 1.0000 2 180 1.00 # HR1 CPH2 NR1 H - 283 3.0000 2 180 1.00 # HR1 CPH2 NR2 CPH1 - 284 2.0000 2 180 1.00 # HR3 CPH1 CPH1 CT2 - 285 3.0000 2 180 1.00 # HR3 CPH1 NR2 CPH2 - 286 0.2000 3 0 1.00 # HS S CT2 HA2 - 287 2.2500 2 180 1.00 # NC2 C NC2 HC - 288 0.0000 1 0 1.00 # NH1 C CT1 CT1 - 289 0.0000 1 0 1.00 # NH1 C CT1 CT2 - 290 0.0000 1 0 1.00 # NH1 C CT1 CT3 - 291 0.0000 1 0 1.00 # NH1 C CT1 HB1 - 292 0.6000 1 0 1.00 # NH1 C CT1 NH1 - 293 0.0000 1 0 1.00 # NH1 C CT2 HB2 - 294 0.6000 1 0 1.00 # NH1 C CT2 NH1 - 295 0.2000 3 0 1.00 # NH1 CT1 CT1 HA1 - 296 0.2000 3 0 1.00 # NH1 CT1 CT2 HA2 - 297 0.3400 1 0 1.00 # NH1 CT1 CT2 S - 298 0.5000 2 180 0.00 # NH1 CT1 CT2 S - 299 1.4300 3 0 0.00 # NH1 CT1 CT2 S - 300 0.2000 3 0 1.00 # NH1 CT1 CT2A HA2 - 301 0.0000 3 180 1.00 # NH2 CC CT2 HA2 - 302 0.6000 1 0 1.00 # NH3 CT1 C NH1 - 303 2.0000 2 180 1.00 # NN1 CN2 CN3 CN3 - 304 2.0000 2 180 1.00 # NN1 CN2 CN3 HN3 - 305 4.0000 2 180 1.00 # NN1 CN2 NN2G CN1 - 306 0.0000 2 180 1.00 # NN1 CN2 NN2G HN2 - 307 2.0000 2 180 1.00 # NN1 CN2 NN3 CN1 - 308 4.0000 2 180 1.00 # NN1 CN2 NN3G CN5 - 309 0.6000 2 180 0.50 # NN2 CN1 NN3 CN2 - 310 3.4000 2 180 1.00 # NN2 CN3 CN3 HN3 - 311 14.0000 2 180 0.00 # NN2 CN5 CN5 NN4 - 312 10.0000 2 180 0.00 # NN2B CN5 CN5G NN4 - 313 2.0000 2 180 1.00 # NN2G CN1 CN5G NN4 - 314 1.2000 2 180 1.00 # NN2G CN2 NN1 HN1 - 315 2.0000 2 180 0.50 # NN2G CN2 NN3G CN5 - 316 0.6000 2 180 0.50 # NN3 CN2 CN3 CN3 - 317 3.4000 2 180 1.00 # NN3 CN2 CN3 HN3 - 318 1.0000 2 180 1.00 # NN3 CN2 NN1 HN1 - 319 2.0000 2 180 1.00 # NN3A CN2 CN5 NN4 - 320 0.5000 2 180 1.00 # NN3A CN2 NN1 HN1 - 321 2.0000 2 180 0.50 # NN3A CN4 NN3A CN5 - 322 2.0000 2 180 0.50 # NN3A CN5 CN5 CN2 - 323 7.0000 2 180 1.00 # NN3A CN5 CN5 NN4 - 324 2.0000 2 180 1.00 # NN3A CN5 NN2 CN4 - 325 1.2000 2 180 1.00 # NN3G CN2 NN1 HN1 - 326 2.0000 2 180 0.50 # NN3G CN5 CN5G CN1 - 327 10.0000 2 180 1.00 # NN3G CN5 CN5G NN4 - 328 2.0000 2 180 1.00 # NN3G CN5 NN2B CN4 - 329 6.0000 2 180 0.00 # NN4 CN4 NN2 CN5 - 330 6.0000 2 180 0.00 # NN4 CN4 NN2B CN5 - 331 0.0000 2 180 1.00 # NN4 CN5 CN2 NN1 - 332 3.0000 2 180 1.00 # NR1 CPH1 CPH1 HR3 - 333 0.1900 3 0 1.00 # NR1 CPH1 CT2 HA2 - 334 14.0000 2 180 0.00 # NR1 CPH2 NR2 CPH1 - 335 3.0000 2 180 1.00 # NR2 CPH1 CPH1 CT2 - 336 14.0000 2 180 0.00 # NR2 CPH1 CPH1 NR1 - 337 14.0000 2 180 0.00 # NR2 CPH2 NR1 CPH1 - 338 1.0000 2 180 1.00 # NR2 CPH2 NR1 H - 339 1.4000 1 0 1.00 # O C CT1 CT1 - 340 1.4000 1 0 1.00 # O C CT1 CT2 - 341 1.4000 1 0 1.00 # O C CT1 CT3 - 342 0.0000 1 0 1.00 # O C CT1 HB1 - 343 0.0000 1 0 1.00 # O C CT1 NH1 - 344 0.0000 1 0 1.00 # O C CT1 NH3 - 345 0.0000 1 0 1.00 # O C CT2 HB2 - 346 0.0000 1 0 1.00 # O C CT2 NH1 - 347 2.5000 2 180 1.00 # O C NH1 CT1 - 348 2.5000 2 180 1.00 # O C NH1 CT2 - 349 2.5000 2 180 1.00 # O C NH1 H - 350 0.0000 3 180 1.00 # O CC CT2 HA2 - 351 1.4000 2 180 1.00 # O CC NH2 H - 352 14.0000 2 180 1.00 # ON1 CN1 CN5G CN5 - 353 0.0000 2 180 1.00 # ON1 CN1 CN5G NN4 - 354 14.0000 2 180 1.00 # ON1 CN1 NN2G CN2 - 355 0.0000 2 180 1.00 # ON1 CN1 NN2G HN2 - 356 1.6000 2 180 1.00 # ON1C CN1 NN2 CN3 - 357 1.6000 2 180 1.00 # ON1C CN1 NN3 CN2 - 358 0.2000 4 0 1.00 # ON2 CN7 CN7 CN8B - 359 0.8000 3 180 0.00 # ON2 CN7 CN7 CN8B - 360 0.5000 6 0 1.00 # ON2 CN7 CN7 ON6 - 361 0.3000 5 0 0.00 # ON2 CN7 CN7 ON6 - 362 0.6000 4 180 0.00 # ON2 CN7 CN7 ON6 - 363 0.2000 3 0 0.00 # ON2 CN7 CN7 ON6 - 364 0.8000 6 0 1.00 # ON2 CN7 CN8 CN7B - 365 0.4000 5 0 0.00 # ON2 CN7 CN8 CN7B - 366 2.0000 3 180 0.00 # ON2 CN7 CN8 CN7B - 367 0.1950 3 0 1.00 # ON2 CN7 CN8 HN8 - 368 0.9000 1 180 1.00 # ON2 P2 ON2 CN7 - 369 0.4000 2 180 0.00 # ON2 P2 ON2 CN7 - 370 0.2000 3 180 0.00 # ON2 P2 ON2 CN7 - 371 1.2000 1 180 1.00 # ON2 P2 ON2 CN8B - 372 0.1000 2 180 0.00 # ON2 P2 ON2 CN8B - 373 0.1000 3 180 0.00 # ON2 P2 ON2 CN8B - 374 0.0000 6 0 0.00 # ON2 P2 ON2 CN8B - 375 0.1000 3 0 1.00 # ON3 P2 ON2 CN7 - 376 0.1000 3 0 1.00 # ON3 P2 ON2 CN8B - 377 0.2000 4 0 1.00 # ON5 CN7 CN7 CN8B - 378 0.8000 3 180 0.00 # ON5 CN7 CN7 CN8B - 379 0.5000 6 0 1.00 # ON5 CN7 CN7 ON6 - 380 0.3000 5 0 0.00 # ON5 CN7 CN7 ON6 - 381 0.6000 4 180 0.00 # ON5 CN7 CN7 ON6 - 382 0.2000 3 0 0.00 # ON5 CN7 CN7 ON6 - 383 0.8000 6 0 1.00 # ON5 CN7 CN8 CN7B - 384 0.4000 5 0 0.00 # ON5 CN7 CN8 CN7B - 385 2.0000 3 180 0.00 # ON5 CN7 CN8 CN7B - 386 0.1950 3 180 1.00 # ON5 CN7 CN8 HN8 - 387 3.4000 1 180 1.00 # ON6 CN7 CN8B ON2 - 388 3.4000 1 180 1.00 # ON6 CN7 CN8B ON5 - 389 0.0000 3 0 1.00 # ON6 CN7B NN2 CN1 - 390 1.0000 1 0 1.00 # ON6 CN7B NN2 CN3 - 391 1.1000 1 0 1.00 # ON6 CN7B NN2 CN4 - 392 1.1000 1 180 1.00 # ON6 CN7B NN2 CN5 - 393 1.4000 1 0 1.00 # ON6 CN7B NN2B CN4 - 394 0.2000 3 0 1.00 # ON6 CN7B NN2B CN5 - 395 1.1000 1 180 0.00 # ON6 CN7B NN2B CN5 - 396 0.0000 3 0 1.00 # P2 ON2 CN7 HN7 - 397 0.0000 3 0 1.00 # P2 ON2 CN8B HN8 - 398 1.5000 2 180 1.00 # X CN5 NN2 X - 399 0.0000 2 180 1.00 # X CN5G CN5 X - 400 0.0500 6 180 1.00 # X CT1 CC X - 401 0.2000 3 0 1.00 # X CT1 CT1 X - 402 0.2000 3 0 1.00 # X CT1 CT3 X - 403 0.1000 3 0 1.00 # X CT1 NH3 X - 404 0.0500 6 180 1.00 # X CT2 CC X - -Dihedrals - - 1 403 2 1 5 6 # HT1-HC N-NH3 CA-CT1 HA-HB1 - 2 403 2 1 5 7 # HT1-HC N-NH3 CA-CT1 CB-CT1 - 3 403 2 1 5 17 # HT1-HC N-NH3 CA-CT1 C-C - 4 403 3 1 5 6 # HT2-HC N-NH3 CA-CT1 HA-HB1 - 5 403 3 1 5 7 # HT2-HC N-NH3 CA-CT1 CB-CT1 - 6 403 3 1 5 17 # HT2-HC N-NH3 CA-CT1 C-C - 7 403 4 1 5 6 # HT3-HC N-NH3 CA-CT1 HA-HB1 - 8 403 4 1 5 7 # HT3-HC N-NH3 CA-CT1 CB-CT1 - 9 403 4 1 5 17 # HT3-HC N-NH3 CA-CT1 C-C - 10 401 1 5 7 8 # N-NH3 CA-CT1 CB-CT1 HB-HA1 - 11 401 1 5 7 9 # N-NH3 CA-CT1 CB-CT1 CG1-CT3 - 12 401 1 5 7 13 # N-NH3 CA-CT1 CB-CT1 CG2-CT3 - 13 231 6 5 7 8 # HA-HB1 CA-CT1 CB-CT1 HB-HA1 - 14 230 6 5 7 9 # HA-HB1 CA-CT1 CB-CT1 CG1-CT3 - 15 230 6 5 7 13 # HA-HB1 CA-CT1 CB-CT1 CG2-CT3 - 16 344 1 5 17 18 # N-NH3 CA-CT1 C-C O-O - 17 302 1 5 17 19 # N-NH3 CA-CT1 C-C N-NH1 - 18 342 6 5 17 18 # HA-HB1 CA-CT1 C-C O-O - 19 291 6 5 17 19 # HA-HB1 CA-CT1 C-C N-NH1 - 20 339 7 5 17 18 # CB-CT1 CA-CT1 C-C O-O - 21 288 7 5 17 19 # CB-CT1 CA-CT1 C-C N-NH1 - 22 210 8 7 5 17 # HB-HA1 CB-CT1 CA-CT1 C-C - 23 4 9 7 5 17 # CG1-CT3 CB-CT1 CA-CT1 C-C - 24 5 9 7 5 17 # CG1-CT3 CB-CT1 CA-CT1 C-C - 25 6 9 7 5 17 # CG1-CT3 CB-CT1 CA-CT1 C-C - 26 4 13 7 5 17 # CG2-CT3 CB-CT1 CA-CT1 C-C - 27 5 13 7 5 17 # CG2-CT3 CB-CT1 CA-CT1 C-C - 28 6 13 7 5 17 # CG2-CT3 CB-CT1 CA-CT1 C-C - 29 143 5 7 9 10 # CA-CT1 CB-CT1 CG1-CT3 HG11-HA3 - 30 143 5 7 9 11 # CA-CT1 CB-CT1 CG1-CT3 HG12-HA3 - 31 143 5 7 9 12 # CA-CT1 CB-CT1 CG1-CT3 HG13-HA3 - 32 213 8 7 9 10 # HB-HA1 CB-CT1 CG1-CT3 HG11-HA3 - 33 213 8 7 9 11 # HB-HA1 CB-CT1 CG1-CT3 HG12-HA3 - 34 213 8 7 9 12 # HB-HA1 CB-CT1 CG1-CT3 HG13-HA3 - 35 143 5 7 13 14 # CA-CT1 CB-CT1 CG2-CT3 HG21-HA3 - 36 143 5 7 13 15 # CA-CT1 CB-CT1 CG2-CT3 HG22-HA3 - 37 143 5 7 13 16 # CA-CT1 CB-CT1 CG2-CT3 HG23-HA3 - 38 213 8 7 13 14 # HB-HA1 CB-CT1 CG2-CT3 HG21-HA3 - 39 213 8 7 13 15 # HB-HA1 CB-CT1 CG2-CT3 HG22-HA3 - 40 213 8 7 13 16 # HB-HA1 CB-CT1 CG2-CT3 HG23-HA3 - 41 196 9 7 13 14 # CG1-CT3 CB-CT1 CG2-CT3 HG21-HA3 - 42 196 9 7 13 15 # CG1-CT3 CB-CT1 CG2-CT3 HG22-HA3 - 43 196 9 7 13 16 # CG1-CT3 CB-CT1 CG2-CT3 HG23-HA3 - 44 196 10 9 7 13 # HG11-HA3 CG1-CT3 CB-CT1 CG2-CT3 - 45 196 11 9 7 13 # HG12-HA3 CG1-CT3 CB-CT1 CG2-CT3 - 46 196 12 9 7 13 # HG13-HA3 CG1-CT3 CB-CT1 CG2-CT3 - 47 198 5 17 19 20 # CA-CT1 C-C N-NH1 HN-H - 48 137 5 17 19 21 # CA-CT1 C-C N-NH1 CA-CT1 - 49 138 5 17 19 21 # CA-CT1 C-C N-NH1 CA-CT1 - 50 349 18 17 19 20 # O-O C-C N-NH1 HN-H - 51 347 18 17 19 21 # O-O C-C N-NH1 CA-CT1 - 52 240 17 19 21 22 # C-C N-NH1 CA-CT1 HA-HB1 - 53 170 17 19 21 23 # C-C N-NH1 CA-CT1 CB-CT2 - 54 25 17 19 21 39 # C-C N-NH1 CA-CT1 C-C - 55 241 20 19 21 22 # HN-H N-NH1 CA-CT1 HA-HB1 - 56 203 20 19 21 23 # HN-H N-NH1 CA-CT1 CB-CT2 - 57 200 20 19 21 39 # HN-H N-NH1 CA-CT1 C-C - 58 296 19 21 23 24 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 59 296 19 21 23 25 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 60 171 19 21 23 26 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 61 172 19 21 23 26 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 62 173 19 21 23 26 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 63 236 22 21 23 24 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 64 236 22 21 23 25 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 65 235 22 21 23 26 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 - 66 343 19 21 39 40 # N-NH1 CA-CT1 C-C O-O - 67 292 19 21 39 41 # N-NH1 CA-CT1 C-C N-NH1 - 68 342 22 21 39 40 # HA-HB1 CA-CT1 C-C O-O - 69 291 22 21 39 41 # HA-HB1 CA-CT1 C-C N-NH1 - 70 340 23 21 39 40 # CB-CT2 CA-CT1 C-C O-O - 71 289 23 21 39 41 # CB-CT2 CA-CT1 C-C N-NH1 - 72 217 24 23 21 39 # HB1-HA2 CB-CT2 CA-CT1 C-C - 73 217 25 23 21 39 # HB2-HA2 CB-CT2 CA-CT1 C-C - 74 16 26 23 21 39 # CG-CT2 CB-CT2 CA-CT1 C-C - 75 17 26 23 21 39 # CG-CT2 CB-CT2 CA-CT1 C-C - 76 18 26 23 21 39 # CG-CT2 CB-CT2 CA-CT1 C-C - 77 157 21 23 26 27 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 - 78 157 21 23 26 28 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 - 79 154 21 23 26 29 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 80 155 21 23 26 29 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 81 156 21 23 26 29 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 82 218 24 23 26 27 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 - 83 218 24 23 26 28 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 - 84 177 24 23 26 29 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 - 85 218 25 23 26 27 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 - 86 218 25 23 26 28 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 - 87 177 25 23 26 29 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 - 88 177 23 26 29 30 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 - 89 177 23 26 29 31 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 - 90 174 23 26 29 32 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 - 91 175 23 26 29 32 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 - 92 176 23 26 29 32 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 - 93 218 27 26 29 30 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 - 94 218 27 26 29 31 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 - 95 177 27 26 29 32 # HG1-HA2 CG-CT2 CD-CT2 CE-CT2 - 96 218 28 26 29 30 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 - 97 218 28 26 29 31 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 - 98 177 28 26 29 32 # HG2-HA2 CG-CT2 CD-CT2 CE-CT2 - 99 177 26 29 32 33 # CG-CT2 CD-CT2 CE-CT2 HE1-HA2 - 100 177 26 29 32 34 # CG-CT2 CD-CT2 CE-CT2 HE2-HA2 - 101 179 26 29 32 35 # CG-CT2 CD-CT2 CE-CT2 NZ-NH3 - 102 218 30 29 32 33 # HD1-HA2 CD-CT2 CE-CT2 HE1-HA2 - 103 218 30 29 32 34 # HD1-HA2 CD-CT2 CE-CT2 HE2-HA2 - 104 220 30 29 32 35 # HD1-HA2 CD-CT2 CE-CT2 NZ-NH3 - 105 218 31 29 32 33 # HD2-HA2 CD-CT2 CE-CT2 HE1-HA2 - 106 218 31 29 32 34 # HD2-HA2 CD-CT2 CE-CT2 HE2-HA2 - 107 220 31 29 32 35 # HD2-HA2 CD-CT2 CE-CT2 NZ-NH3 - 108 182 29 32 35 36 # CD-CT2 CE-CT2 NZ-NH3 HZ1-HC - 109 182 29 32 35 37 # CD-CT2 CE-CT2 NZ-NH3 HZ2-HC - 110 182 29 32 35 38 # CD-CT2 CE-CT2 NZ-NH3 HZ3-HC - 111 224 33 32 35 36 # HE1-HA2 CE-CT2 NZ-NH3 HZ1-HC - 112 224 33 32 35 37 # HE1-HA2 CE-CT2 NZ-NH3 HZ2-HC - 113 224 33 32 35 38 # HE1-HA2 CE-CT2 NZ-NH3 HZ3-HC - 114 224 34 32 35 36 # HE2-HA2 CE-CT2 NZ-NH3 HZ1-HC - 115 224 34 32 35 37 # HE2-HA2 CE-CT2 NZ-NH3 HZ2-HC - 116 224 34 32 35 38 # HE2-HA2 CE-CT2 NZ-NH3 HZ3-HC - 117 198 21 39 41 42 # CA-CT1 C-C N-NH1 HN-H - 118 137 21 39 41 43 # CA-CT1 C-C N-NH1 CA-CT1 - 119 138 21 39 41 43 # CA-CT1 C-C N-NH1 CA-CT1 - 120 349 40 39 41 42 # O-O C-C N-NH1 HN-H - 121 347 40 39 41 43 # O-O C-C N-NH1 CA-CT1 - 122 240 39 41 43 44 # C-C N-NH1 CA-CT1 HA-HB1 - 123 170 39 41 43 45 # C-C N-NH1 CA-CT1 CB-CT2 - 124 25 39 41 43 50 # C-C N-NH1 CA-CT1 C-C - 125 241 42 41 43 44 # HN-H N-NH1 CA-CT1 HA-HB1 - 126 203 42 41 43 45 # HN-H N-NH1 CA-CT1 CB-CT2 - 127 200 42 41 43 50 # HN-H N-NH1 CA-CT1 C-C - 128 296 41 43 45 46 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 129 296 41 43 45 47 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 130 297 41 43 45 48 # N-NH1 CA-CT1 CB-CT2 SG-S - 131 298 41 43 45 48 # N-NH1 CA-CT1 CB-CT2 SG-S - 132 299 41 43 45 48 # N-NH1 CA-CT1 CB-CT2 SG-S - 133 236 44 43 45 46 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 134 236 44 43 45 47 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 135 237 44 43 45 48 # HA-HB1 CA-CT1 CB-CT2 SG-S - 136 343 41 43 50 51 # N-NH1 CA-CT1 C-C O-O - 137 292 41 43 50 52 # N-NH1 CA-CT1 C-C N-NH1 - 138 342 44 43 50 51 # HA-HB1 CA-CT1 C-C O-O - 139 291 44 43 50 52 # HA-HB1 CA-CT1 C-C N-NH1 - 140 340 45 43 50 51 # CB-CT2 CA-CT1 C-C O-O - 141 289 45 43 50 52 # CB-CT2 CA-CT1 C-C N-NH1 - 142 217 46 45 43 50 # HB1-HA2 CB-CT2 CA-CT1 C-C - 143 217 47 45 43 50 # HB2-HA2 CB-CT2 CA-CT1 C-C - 144 19 48 45 43 50 # SG-S CB-CT2 CA-CT1 C-C - 145 20 48 45 43 50 # SG-S CB-CT2 CA-CT1 C-C - 146 21 48 45 43 50 # SG-S CB-CT2 CA-CT1 C-C - 147 159 43 45 48 49 # CA-CT1 CB-CT2 SG-S HG1-HS - 148 160 43 45 48 49 # CA-CT1 CB-CT2 SG-S HG1-HS - 149 161 43 45 48 49 # CA-CT1 CB-CT2 SG-S HG1-HS - 150 286 46 45 48 49 # HB1-HA2 CB-CT2 SG-S HG1-HS - 151 286 47 45 48 49 # HB2-HA2 CB-CT2 SG-S HG1-HS - 152 198 43 50 52 53 # CA-CT1 C-C N-NH1 HN-H - 153 137 43 50 52 54 # CA-CT1 C-C N-NH1 CA-CT1 - 154 138 43 50 52 54 # CA-CT1 C-C N-NH1 CA-CT1 - 155 349 51 50 52 53 # O-O C-C N-NH1 HN-H - 156 347 51 50 52 54 # O-O C-C N-NH1 CA-CT1 - 157 240 50 52 54 55 # C-C N-NH1 CA-CT1 HA-HB1 - 158 170 50 52 54 56 # C-C N-NH1 CA-CT1 CB-CT2 - 159 25 50 52 54 70 # C-C N-NH1 CA-CT1 C-C - 160 241 53 52 54 55 # HN-H N-NH1 CA-CT1 HA-HB1 - 161 203 53 52 54 56 # HN-H N-NH1 CA-CT1 CB-CT2 - 162 200 53 52 54 70 # HN-H N-NH1 CA-CT1 C-C - 163 296 52 54 56 57 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 164 296 52 54 56 58 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 165 32 52 54 56 59 # N-NH1 CA-CT1 CB-CT2 CG-CA - 166 33 52 54 56 59 # N-NH1 CA-CT1 CB-CT2 CG-CA - 167 34 52 54 56 59 # N-NH1 CA-CT1 CB-CT2 CG-CA - 168 236 55 54 56 57 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 169 236 55 54 56 58 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 170 232 55 54 56 59 # HA-HB1 CA-CT1 CB-CT2 CG-CA - 171 343 52 54 70 71 # N-NH1 CA-CT1 C-C O-O - 172 292 52 54 70 72 # N-NH1 CA-CT1 C-C N-NH1 - 173 342 55 54 70 71 # HA-HB1 CA-CT1 C-C O-O - 174 291 55 54 70 72 # HA-HB1 CA-CT1 C-C N-NH1 - 175 340 56 54 70 71 # CB-CT2 CA-CT1 C-C O-O - 176 289 56 54 70 72 # CB-CT2 CA-CT1 C-C N-NH1 - 177 217 57 56 54 70 # HB1-HA2 CB-CT2 CA-CT1 C-C - 178 217 58 56 54 70 # HB2-HA2 CB-CT2 CA-CT1 C-C - 179 7 59 56 54 70 # CG-CA CB-CT2 CA-CT1 C-C - 180 8 59 56 54 70 # CG-CA CB-CT2 CA-CT1 C-C - 181 9 59 56 54 70 # CG-CA CB-CT2 CA-CT1 C-C - 182 29 54 56 59 60 # CA-CT1 CB-CT2 CG-CA CD1-CA - 183 30 54 56 59 60 # CA-CT1 CB-CT2 CG-CA CD1-CA - 184 31 54 56 59 60 # CA-CT1 CB-CT2 CG-CA CD1-CA - 185 29 54 56 59 66 # CA-CT1 CB-CT2 CG-CA CD2-CA - 186 30 54 56 59 66 # CA-CT1 CB-CT2 CG-CA CD2-CA - 187 31 54 56 59 66 # CA-CT1 CB-CT2 CG-CA CD2-CA - 188 214 57 56 59 60 # HB1-HA2 CB-CT2 CG-CA CD1-CA - 189 214 57 56 59 66 # HB1-HA2 CB-CT2 CG-CA CD2-CA - 190 214 58 56 59 60 # HB2-HA2 CB-CT2 CG-CA CD1-CA - 191 214 58 56 59 66 # HB2-HA2 CB-CT2 CG-CA CD2-CA - 192 279 56 59 60 61 # CB-CT2 CG-CA CD1-CA HD1-HP - 193 165 56 59 60 62 # CB-CT2 CG-CA CD1-CA CE1-CA - 194 279 56 59 66 67 # CB-CT2 CG-CA CD2-CA HD2-HP - 195 165 56 59 66 68 # CB-CT2 CG-CA CD2-CA CE2-CA - 196 278 60 59 66 67 # CD1-CA CG-CA CD2-CA HD2-HP - 197 28 60 59 66 68 # CD1-CA CG-CA CD2-CA CE2-CA - 198 278 61 60 59 66 # HD1-HP CD1-CA CG-CA CD2-CA - 199 28 62 60 59 66 # CE1-CA CD1-CA CG-CA CD2-CA - 200 278 59 60 62 63 # CG-CA CD1-CA CE1-CA HE1-HP - 201 28 59 60 62 64 # CG-CA CD1-CA CE1-CA CZ-CA - 202 280 61 60 62 63 # HD1-HP CD1-CA CE1-CA HE1-HP - 203 278 61 60 62 64 # HD1-HP CD1-CA CE1-CA CZ-CA - 204 278 60 62 64 65 # CD1-CA CE1-CA CZ-CA HZ-HP - 205 28 60 62 64 68 # CD1-CA CE1-CA CZ-CA CE2-CA - 206 280 63 62 64 65 # HE1-HP CE1-CA CZ-CA HZ-HP - 207 278 63 62 64 68 # HE1-HP CE1-CA CZ-CA CE2-CA - 208 28 62 64 68 66 # CE1-CA CZ-CA CE2-CA CD2-CA - 209 278 62 64 68 69 # CE1-CA CZ-CA CE2-CA HE2-HP - 210 278 65 64 68 66 # HZ-HP CZ-CA CE2-CA CD2-CA - 211 280 65 64 68 69 # HZ-HP CZ-CA CE2-CA HE2-HP - 212 28 59 66 68 64 # CG-CA CD2-CA CE2-CA CZ-CA - 213 278 59 66 68 69 # CG-CA CD2-CA CE2-CA HE2-HP - 214 280 67 66 68 69 # HD2-HP CD2-CA CE2-CA HE2-HP - 215 278 64 68 66 67 # CZ-CA CE2-CA CD2-CA HD2-HP - 216 198 54 70 72 73 # CA-CT1 C-C N-NH1 HN-H - 217 137 54 70 72 74 # CA-CT1 C-C N-NH1 CA-CT1 - 218 138 54 70 72 74 # CA-CT1 C-C N-NH1 CA-CT1 - 219 349 71 70 72 73 # O-O C-C N-NH1 HN-H - 220 347 71 70 72 74 # O-O C-C N-NH1 CA-CT1 - 221 240 70 72 74 75 # C-C N-NH1 CA-CT1 HA-HB1 - 222 170 70 72 74 76 # C-C N-NH1 CA-CT1 CB-CT2 - 223 25 70 72 74 84 # C-C N-NH1 CA-CT1 C-C - 224 241 73 72 74 75 # HN-H N-NH1 CA-CT1 HA-HB1 - 225 203 73 72 74 76 # HN-H N-NH1 CA-CT1 CB-CT2 - 226 200 73 72 74 84 # HN-H N-NH1 CA-CT1 C-C - 227 296 72 74 76 77 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 228 296 72 74 76 78 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 229 36 72 74 76 79 # N-NH1 CA-CT1 CB-CT2 CG-CC - 230 37 72 74 76 79 # N-NH1 CA-CT1 CB-CT2 CG-CC - 231 38 72 74 76 79 # N-NH1 CA-CT1 CB-CT2 CG-CC - 232 236 75 74 76 77 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 233 236 75 74 76 78 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 234 233 75 74 76 79 # HA-HB1 CA-CT1 CB-CT2 CG-CC - 235 343 72 74 84 85 # N-NH1 CA-CT1 C-C O-O - 236 292 72 74 84 86 # N-NH1 CA-CT1 C-C N-NH1 - 237 342 75 74 84 85 # HA-HB1 CA-CT1 C-C O-O - 238 291 75 74 84 86 # HA-HB1 CA-CT1 C-C N-NH1 - 239 340 76 74 84 85 # CB-CT2 CA-CT1 C-C O-O - 240 289 76 74 84 86 # CB-CT2 CA-CT1 C-C N-NH1 - 241 217 77 76 74 84 # HB1-HA2 CB-CT2 CA-CT1 C-C - 242 217 78 76 74 84 # HB2-HA2 CB-CT2 CA-CT1 C-C - 243 10 79 76 74 84 # CG-CC CB-CT2 CA-CT1 C-C - 244 11 79 76 74 84 # CG-CC CB-CT2 CA-CT1 C-C - 245 12 79 76 74 84 # CG-CC CB-CT2 CA-CT1 C-C - 246 148 74 76 79 80 # CA-CT1 CB-CT2 CG-CC OD1-O - 247 149 74 76 79 80 # CA-CT1 CB-CT2 CG-CC OD1-O - 248 150 74 76 79 80 # CA-CT1 CB-CT2 CG-CC OD1-O - 249 145 74 76 79 81 # CA-CT1 CB-CT2 CG-CC ND2-NH2 - 250 146 74 76 79 81 # CA-CT1 CB-CT2 CG-CC ND2-NH2 - 251 147 74 76 79 81 # CA-CT1 CB-CT2 CG-CC ND2-NH2 - 252 350 77 76 79 80 # HB1-HA2 CB-CT2 CG-CC OD1-O - 253 301 77 76 79 81 # HB1-HA2 CB-CT2 CG-CC ND2-NH2 - 254 350 78 76 79 80 # HB2-HA2 CB-CT2 CG-CC OD1-O - 255 301 78 76 79 81 # HB2-HA2 CB-CT2 CG-CC ND2-NH2 - 256 207 76 79 81 82 # CB-CT2 CG-CC ND2-NH2 HD21-H - 257 207 76 79 81 83 # CB-CT2 CG-CC ND2-NH2 HD22-H - 258 351 80 79 81 82 # OD1-O CG-CC ND2-NH2 HD21-H - 259 351 80 79 81 83 # OD1-O CG-CC ND2-NH2 HD22-H - 260 198 74 84 86 87 # CA-CT1 C-C N-NH1 HN-H - 261 137 74 84 86 88 # CA-CT1 C-C N-NH1 CA-CT1 - 262 138 74 84 86 88 # CA-CT1 C-C N-NH1 CA-CT1 - 263 349 85 84 86 87 # O-O C-C N-NH1 HN-H - 264 347 85 84 86 88 # O-O C-C N-NH1 CA-CT1 - 265 240 84 86 88 89 # C-C N-NH1 CA-CT1 HA-HB1 - 266 170 84 86 88 90 # C-C N-NH1 CA-CT1 CB-CT2 - 267 25 84 86 88 95 # C-C N-NH1 CA-CT1 C-C - 268 241 87 86 88 89 # HN-H N-NH1 CA-CT1 HA-HB1 - 269 203 87 86 88 90 # HN-H N-NH1 CA-CT1 CB-CT2 - 270 200 87 86 88 95 # HN-H N-NH1 CA-CT1 C-C - 271 296 86 88 90 91 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 272 296 86 88 90 92 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 273 297 86 88 90 93 # N-NH1 CA-CT1 CB-CT2 SG-S - 274 298 86 88 90 93 # N-NH1 CA-CT1 CB-CT2 SG-S - 275 299 86 88 90 93 # N-NH1 CA-CT1 CB-CT2 SG-S - 276 236 89 88 90 91 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 277 236 89 88 90 92 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 278 237 89 88 90 93 # HA-HB1 CA-CT1 CB-CT2 SG-S - 279 343 86 88 95 96 # N-NH1 CA-CT1 C-C O-O - 280 292 86 88 95 97 # N-NH1 CA-CT1 C-C N-NH1 - 281 342 89 88 95 96 # HA-HB1 CA-CT1 C-C O-O - 282 291 89 88 95 97 # HA-HB1 CA-CT1 C-C N-NH1 - 283 340 90 88 95 96 # CB-CT2 CA-CT1 C-C O-O - 284 289 90 88 95 97 # CB-CT2 CA-CT1 C-C N-NH1 - 285 217 91 90 88 95 # HB1-HA2 CB-CT2 CA-CT1 C-C - 286 217 92 90 88 95 # HB2-HA2 CB-CT2 CA-CT1 C-C - 287 19 93 90 88 95 # SG-S CB-CT2 CA-CT1 C-C - 288 20 93 90 88 95 # SG-S CB-CT2 CA-CT1 C-C - 289 21 93 90 88 95 # SG-S CB-CT2 CA-CT1 C-C - 290 159 88 90 93 94 # CA-CT1 CB-CT2 SG-S HG1-HS - 291 160 88 90 93 94 # CA-CT1 CB-CT2 SG-S HG1-HS - 292 161 88 90 93 94 # CA-CT1 CB-CT2 SG-S HG1-HS - 293 286 91 90 93 94 # HB1-HA2 CB-CT2 SG-S HG1-HS - 294 286 92 90 93 94 # HB2-HA2 CB-CT2 SG-S HG1-HS - 295 198 88 95 97 98 # CA-CT1 C-C N-NH1 HN-H - 296 187 88 95 97 99 # CA-CT1 C-C N-NH1 CA-CT2 - 297 188 88 95 97 99 # CA-CT1 C-C N-NH1 CA-CT2 - 298 349 96 95 97 98 # O-O C-C N-NH1 HN-H - 299 348 96 95 97 99 # O-O C-C N-NH1 CA-CT2 - 300 242 95 97 99 100 # C-C N-NH1 CA-CT2 HA1-HB2 - 301 242 95 97 99 101 # C-C N-NH1 CA-CT2 HA2-HB2 - 302 26 95 97 99 102 # C-C N-NH1 CA-CT2 C-C - 303 243 98 97 99 100 # HN-H N-NH1 CA-CT2 HA1-HB2 - 304 243 98 97 99 101 # HN-H N-NH1 CA-CT2 HA2-HB2 - 305 206 98 97 99 102 # HN-H N-NH1 CA-CT2 C-C - 306 346 97 99 102 103 # N-NH1 CA-CT2 C-C O-O - 307 294 97 99 102 104 # N-NH1 CA-CT2 C-C N-NH1 - 308 345 100 99 102 103 # HA1-HB2 CA-CT2 C-C O-O - 309 293 100 99 102 104 # HA1-HB2 CA-CT2 C-C N-NH1 - 310 345 101 99 102 103 # HA2-HB2 CA-CT2 C-C O-O - 311 293 101 99 102 104 # HA2-HB2 CA-CT2 C-C N-NH1 - 312 199 99 102 104 105 # CA-CT2 C-C N-NH1 HN-H - 313 163 99 102 104 106 # CA-CT2 C-C N-NH1 CA-CT1 - 314 164 99 102 104 106 # CA-CT2 C-C N-NH1 CA-CT1 - 315 349 103 102 104 105 # O-O C-C N-NH1 HN-H - 316 347 103 102 104 106 # O-O C-C N-NH1 CA-CT1 - 317 240 102 104 106 107 # C-C N-NH1 CA-CT1 HA-HB1 - 318 170 102 104 106 108 # C-C N-NH1 CA-CT1 CB-CT2 - 319 25 102 104 106 124 # C-C N-NH1 CA-CT1 C-C - 320 241 105 104 106 107 # HN-H N-NH1 CA-CT1 HA-HB1 - 321 203 105 104 106 108 # HN-H N-NH1 CA-CT1 CB-CT2 - 322 200 105 104 106 124 # HN-H N-NH1 CA-CT1 C-C - 323 296 104 106 108 109 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 324 296 104 106 108 110 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 325 171 104 106 108 111 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 326 172 104 106 108 111 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 327 173 104 106 108 111 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 328 236 107 106 108 109 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 329 236 107 106 108 110 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 330 235 107 106 108 111 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 - 331 343 104 106 124 125 # N-NH1 CA-CT1 C-C O-O - 332 292 104 106 124 126 # N-NH1 CA-CT1 C-C N-NH1 - 333 342 107 106 124 125 # HA-HB1 CA-CT1 C-C O-O - 334 291 107 106 124 126 # HA-HB1 CA-CT1 C-C N-NH1 - 335 340 108 106 124 125 # CB-CT2 CA-CT1 C-C O-O - 336 289 108 106 124 126 # CB-CT2 CA-CT1 C-C N-NH1 - 337 217 109 108 106 124 # HB1-HA2 CB-CT2 CA-CT1 C-C - 338 217 110 108 106 124 # HB2-HA2 CB-CT2 CA-CT1 C-C - 339 16 111 108 106 124 # CG-CT2 CB-CT2 CA-CT1 C-C - 340 17 111 108 106 124 # CG-CT2 CB-CT2 CA-CT1 C-C - 341 18 111 108 106 124 # CG-CT2 CB-CT2 CA-CT1 C-C - 342 157 106 108 111 112 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 - 343 157 106 108 111 113 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 - 344 154 106 108 111 114 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 345 155 106 108 111 114 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 346 156 106 108 111 114 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 347 218 109 108 111 112 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 - 348 218 109 108 111 113 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 - 349 177 109 108 111 114 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 - 350 218 110 108 111 112 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 - 351 218 110 108 111 113 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 - 352 177 110 108 111 114 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 - 353 177 108 111 114 115 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 - 354 177 108 111 114 116 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 - 355 174 108 111 114 117 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 - 356 175 108 111 114 117 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 - 357 176 108 111 114 117 # CB-CT2 CG-CT2 CD-CT2 CE-CT2 - 358 218 112 111 114 115 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 - 359 218 112 111 114 116 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 - 360 177 112 111 114 117 # HG1-HA2 CG-CT2 CD-CT2 CE-CT2 - 361 218 113 111 114 115 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 - 362 218 113 111 114 116 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 - 363 177 113 111 114 117 # HG2-HA2 CG-CT2 CD-CT2 CE-CT2 - 364 177 111 114 117 118 # CG-CT2 CD-CT2 CE-CT2 HE1-HA2 - 365 177 111 114 117 119 # CG-CT2 CD-CT2 CE-CT2 HE2-HA2 - 366 179 111 114 117 120 # CG-CT2 CD-CT2 CE-CT2 NZ-NH3 - 367 218 115 114 117 118 # HD1-HA2 CD-CT2 CE-CT2 HE1-HA2 - 368 218 115 114 117 119 # HD1-HA2 CD-CT2 CE-CT2 HE2-HA2 - 369 220 115 114 117 120 # HD1-HA2 CD-CT2 CE-CT2 NZ-NH3 - 370 218 116 114 117 118 # HD2-HA2 CD-CT2 CE-CT2 HE1-HA2 - 371 218 116 114 117 119 # HD2-HA2 CD-CT2 CE-CT2 HE2-HA2 - 372 220 116 114 117 120 # HD2-HA2 CD-CT2 CE-CT2 NZ-NH3 - 373 182 114 117 120 121 # CD-CT2 CE-CT2 NZ-NH3 HZ1-HC - 374 182 114 117 120 122 # CD-CT2 CE-CT2 NZ-NH3 HZ2-HC - 375 182 114 117 120 123 # CD-CT2 CE-CT2 NZ-NH3 HZ3-HC - 376 224 118 117 120 121 # HE1-HA2 CE-CT2 NZ-NH3 HZ1-HC - 377 224 118 117 120 122 # HE1-HA2 CE-CT2 NZ-NH3 HZ2-HC - 378 224 118 117 120 123 # HE1-HA2 CE-CT2 NZ-NH3 HZ3-HC - 379 224 119 117 120 121 # HE2-HA2 CE-CT2 NZ-NH3 HZ1-HC - 380 224 119 117 120 122 # HE2-HA2 CE-CT2 NZ-NH3 HZ2-HC - 381 224 119 117 120 123 # HE2-HA2 CE-CT2 NZ-NH3 HZ3-HC - 382 198 106 124 126 127 # CA-CT1 C-C N-NH1 HN-H - 383 137 106 124 126 128 # CA-CT1 C-C N-NH1 CA-CT1 - 384 138 106 124 126 128 # CA-CT1 C-C N-NH1 CA-CT1 - 385 349 125 124 126 127 # O-O C-C N-NH1 HN-H - 386 347 125 124 126 128 # O-O C-C N-NH1 CA-CT1 - 387 240 124 126 128 129 # C-C N-NH1 CA-CT1 HA-HB1 - 388 27 124 126 128 130 # C-C N-NH1 CA-CT1 CB-CT2A - 389 25 124 126 128 139 # C-C N-NH1 CA-CT1 C-C - 390 241 127 126 128 129 # HN-H N-NH1 CA-CT1 HA-HB1 - 391 204 127 126 128 130 # HN-H N-NH1 CA-CT1 CB-CT2A - 392 200 127 126 128 139 # HN-H N-NH1 CA-CT1 C-C - 393 300 126 128 130 131 # N-NH1 CA-CT1 CB-CT2A HB1-HA2 - 394 300 126 128 130 132 # N-NH1 CA-CT1 CB-CT2A HB2-HA2 - 395 183 126 128 130 133 # N-NH1 CA-CT1 CB-CT2A CG-CT2 - 396 184 126 128 130 133 # N-NH1 CA-CT1 CB-CT2A CG-CT2 - 397 185 126 128 130 133 # N-NH1 CA-CT1 CB-CT2A CG-CT2 - 398 239 129 128 130 131 # HA-HB1 CA-CT1 CB-CT2A HB1-HA2 - 399 239 129 128 130 132 # HA-HB1 CA-CT1 CB-CT2A HB2-HA2 - 400 238 129 128 130 133 # HA-HB1 CA-CT1 CB-CT2A CG-CT2 - 401 343 126 128 139 140 # N-NH1 CA-CT1 C-C O-O - 402 292 126 128 139 141 # N-NH1 CA-CT1 C-C N-NH1 - 403 342 129 128 139 140 # HA-HB1 CA-CT1 C-C O-O - 404 291 129 128 139 141 # HA-HB1 CA-CT1 C-C N-NH1 - 405 190 130 128 139 140 # CB-CT2A CA-CT1 C-C O-O - 406 189 130 128 139 141 # CB-CT2A CA-CT1 C-C N-NH1 - 407 225 131 130 128 139 # HB1-HA2 CB-CT2A CA-CT1 C-C - 408 225 132 130 128 139 # HB2-HA2 CB-CT2A CA-CT1 C-C - 409 22 133 130 128 139 # CG-CT2 CB-CT2A CA-CT1 C-C - 410 23 133 130 128 139 # CG-CT2 CB-CT2A CA-CT1 C-C - 411 24 133 130 128 139 # CG-CT2 CB-CT2A CA-CT1 C-C - 412 162 128 130 133 134 # CA-CT1 CB-CT2A CG-CT2 HG1-HA2 - 413 162 128 130 133 135 # CA-CT1 CB-CT2A CG-CT2 HG2-HA2 - 414 39 128 130 133 136 # CA-CT1 CB-CT2A CG-CT2 CD-CC - 415 40 128 130 133 136 # CA-CT1 CB-CT2A CG-CT2 CD-CC - 416 41 128 130 133 136 # CA-CT1 CB-CT2A CG-CT2 CD-CC - 417 227 131 130 133 134 # HB1-HA2 CB-CT2A CG-CT2 HG1-HA2 - 418 227 131 130 133 135 # HB1-HA2 CB-CT2A CG-CT2 HG2-HA2 - 419 226 131 130 133 136 # HB1-HA2 CB-CT2A CG-CT2 CD-CC - 420 227 132 130 133 134 # HB2-HA2 CB-CT2A CG-CT2 HG1-HA2 - 421 227 132 130 133 135 # HB2-HA2 CB-CT2A CG-CT2 HG2-HA2 - 422 226 132 130 133 136 # HB2-HA2 CB-CT2A CG-CT2 CD-CC - 423 404 130 133 136 137 # CB-CT2A CG-CT2 CD-CC OE1-OC - 424 404 130 133 136 138 # CB-CT2A CG-CT2 CD-CC OE2-OC - 425 215 134 133 136 137 # HG1-HA2 CG-CT2 CD-CC OE1-OC - 426 215 134 133 136 138 # HG1-HA2 CG-CT2 CD-CC OE2-OC - 427 215 135 133 136 137 # HG2-HA2 CG-CT2 CD-CC OE1-OC - 428 215 135 133 136 138 # HG2-HA2 CG-CT2 CD-CC OE2-OC - 429 198 128 139 141 142 # CA-CT1 C-C N-NH1 HN-H - 430 187 128 139 141 143 # CA-CT1 C-C N-NH1 CA-CT2 - 431 188 128 139 141 143 # CA-CT1 C-C N-NH1 CA-CT2 - 432 349 140 139 141 142 # O-O C-C N-NH1 HN-H - 433 348 140 139 141 143 # O-O C-C N-NH1 CA-CT2 - 434 242 139 141 143 144 # C-C N-NH1 CA-CT2 HA1-HB2 - 435 242 139 141 143 145 # C-C N-NH1 CA-CT2 HA2-HB2 - 436 26 139 141 143 146 # C-C N-NH1 CA-CT2 C-C - 437 243 142 141 143 144 # HN-H N-NH1 CA-CT2 HA1-HB2 - 438 243 142 141 143 145 # HN-H N-NH1 CA-CT2 HA2-HB2 - 439 206 142 141 143 146 # HN-H N-NH1 CA-CT2 C-C - 440 346 141 143 146 147 # N-NH1 CA-CT2 C-C O-O - 441 294 141 143 146 148 # N-NH1 CA-CT2 C-C N-NH1 - 442 345 144 143 146 147 # HA1-HB2 CA-CT2 C-C O-O - 443 293 144 143 146 148 # HA1-HB2 CA-CT2 C-C N-NH1 - 444 345 145 143 146 147 # HA2-HB2 CA-CT2 C-C O-O - 445 293 145 143 146 148 # HA2-HB2 CA-CT2 C-C N-NH1 - 446 199 143 146 148 149 # CA-CT2 C-C N-NH1 HN-H - 447 163 143 146 148 150 # CA-CT2 C-C N-NH1 CA-CT1 - 448 164 143 146 148 150 # CA-CT2 C-C N-NH1 CA-CT1 - 449 349 147 146 148 149 # O-O C-C N-NH1 HN-H - 450 347 147 146 148 150 # O-O C-C N-NH1 CA-CT1 - 451 240 146 148 150 151 # C-C N-NH1 CA-CT1 HA-HB1 - 452 170 146 148 150 152 # C-C N-NH1 CA-CT1 CB-CT2 - 453 25 146 148 150 163 # C-C N-NH1 CA-CT1 C-C - 454 241 149 148 150 151 # HN-H N-NH1 CA-CT1 HA-HB1 - 455 203 149 148 150 152 # HN-H N-NH1 CA-CT1 CB-CT2 - 456 200 149 148 150 163 # HN-H N-NH1 CA-CT1 C-C - 457 296 148 150 152 153 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 458 296 148 150 152 154 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 459 132 148 150 152 157 # N-NH1 CA-CT1 CB-CT2 CG-CPH1 - 460 133 148 150 152 157 # N-NH1 CA-CT1 CB-CT2 CG-CPH1 - 461 134 148 150 152 157 # N-NH1 CA-CT1 CB-CT2 CG-CPH1 - 462 236 151 150 152 153 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 463 236 151 150 152 154 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 464 234 151 150 152 157 # HA-HB1 CA-CT1 CB-CT2 CG-CPH1 - 465 343 148 150 163 164 # N-NH1 CA-CT1 C-C O-O - 466 292 148 150 163 165 # N-NH1 CA-CT1 C-C N-NH1 - 467 342 151 150 163 164 # HA-HB1 CA-CT1 C-C O-O - 468 291 151 150 163 165 # HA-HB1 CA-CT1 C-C N-NH1 - 469 340 152 150 163 164 # CB-CT2 CA-CT1 C-C O-O - 470 289 152 150 163 165 # CB-CT2 CA-CT1 C-C N-NH1 - 471 217 153 152 150 163 # HB1-HA2 CB-CT2 CA-CT1 C-C - 472 217 154 152 150 163 # HB2-HA2 CB-CT2 CA-CT1 C-C - 473 13 157 152 150 163 # CG-CPH1 CB-CT2 CA-CT1 C-C - 474 14 157 152 150 163 # CG-CPH1 CB-CT2 CA-CT1 C-C - 475 15 157 152 150 163 # CG-CPH1 CB-CT2 CA-CT1 C-C - 476 151 150 152 157 155 # CA-CT1 CB-CT2 CG-CPH1 ND1-NR1 - 477 152 150 152 157 155 # CA-CT1 CB-CT2 CG-CPH1 ND1-NR1 - 478 153 150 152 157 155 # CA-CT1 CB-CT2 CG-CPH1 ND1-NR1 - 479 129 150 152 157 161 # CA-CT1 CB-CT2 CG-CPH1 CD2-CPH1 - 480 130 150 152 157 161 # CA-CT1 CB-CT2 CG-CPH1 CD2-CPH1 - 481 131 150 152 157 161 # CA-CT1 CB-CT2 CG-CPH1 CD2-CPH1 - 482 333 153 152 157 155 # HB1-HA2 CB-CT2 CG-CPH1 ND1-NR1 - 483 216 153 152 157 161 # HB1-HA2 CB-CT2 CG-CPH1 CD2-CPH1 - 484 333 154 152 157 155 # HB2-HA2 CB-CT2 CG-CPH1 ND1-NR1 - 485 216 154 152 157 161 # HB2-HA2 CB-CT2 CG-CPH1 CD2-CPH1 - 486 208 156 155 157 161 # HD1-H ND1-NR1 CG-CPH1 CD2-CPH1 - 487 135 158 155 157 161 # CE1-CPH2 ND1-NR1 CG-CPH1 CD2-CPH1 - 488 282 156 155 158 159 # HD1-H ND1-NR1 CE1-CPH2 HE1-HR1 - 489 338 156 155 158 160 # HD1-H ND1-NR1 CE1-CPH2 NE2-NR2 - 490 281 157 155 158 159 # CG-CPH1 ND1-NR1 CE1-CPH2 HE1-HR1 - 491 337 157 155 158 160 # CG-CPH1 ND1-NR1 CE1-CPH2 NE2-NR2 - 492 209 152 157 155 156 # CB-CT2 CG-CPH1 ND1-NR1 HD1-H - 493 166 152 157 155 158 # CB-CT2 CG-CPH1 ND1-NR1 CE1-CPH2 - 494 335 152 157 161 160 # CB-CT2 CG-CPH1 CD2-CPH1 NE2-NR2 - 495 284 152 157 161 162 # CB-CT2 CG-CPH1 CD2-CPH1 HD2-HR3 - 496 336 155 157 161 160 # ND1-NR1 CG-CPH1 CD2-CPH1 NE2-NR2 - 497 332 155 157 161 162 # ND1-NR1 CG-CPH1 CD2-CPH1 HD2-HR3 - 498 334 155 158 160 161 # ND1-NR1 CE1-CPH2 NE2-NR2 CD2-CPH1 - 499 283 159 158 160 161 # HE1-HR1 CE1-CPH2 NE2-NR2 CD2-CPH1 - 500 285 158 160 161 162 # CE1-CPH2 NE2-NR2 CD2-CPH1 HD2-HR3 - 501 136 157 161 160 158 # CG-CPH1 CD2-CPH1 NE2-NR2 CE1-CPH2 - 502 198 150 163 165 166 # CA-CT1 C-C N-NH1 HN-H - 503 137 150 163 165 167 # CA-CT1 C-C N-NH1 CA-CT1 - 504 138 150 163 165 167 # CA-CT1 C-C N-NH1 CA-CT1 - 505 349 164 163 165 166 # O-O C-C N-NH1 HN-H - 506 347 164 163 165 167 # O-O C-C N-NH1 CA-CT1 - 507 240 163 165 167 168 # C-C N-NH1 CA-CT1 HA-HB1 - 508 144 163 165 167 169 # C-C N-NH1 CA-CT1 CB-CT1 - 509 25 163 165 167 182 # C-C N-NH1 CA-CT1 C-C - 510 241 166 165 167 168 # HN-H N-NH1 CA-CT1 HA-HB1 - 511 202 166 165 167 169 # HN-H N-NH1 CA-CT1 CB-CT1 - 512 200 166 165 167 182 # HN-H N-NH1 CA-CT1 C-C - 513 295 165 167 169 170 # N-NH1 CA-CT1 CB-CT1 HB-HA1 - 514 191 165 167 169 171 # N-NH1 CA-CT1 CB-CT1 CG2-CT3 - 515 192 165 167 169 171 # N-NH1 CA-CT1 CB-CT1 CG2-CT3 - 516 193 165 167 169 171 # N-NH1 CA-CT1 CB-CT1 CG2-CT3 - 517 167 165 167 169 175 # N-NH1 CA-CT1 CB-CT1 CG1-CT2 - 518 168 165 167 169 175 # N-NH1 CA-CT1 CB-CT1 CG1-CT2 - 519 169 165 167 169 175 # N-NH1 CA-CT1 CB-CT1 CG1-CT2 - 520 231 168 167 169 170 # HA-HB1 CA-CT1 CB-CT1 HB-HA1 - 521 230 168 167 169 171 # HA-HB1 CA-CT1 CB-CT1 CG2-CT3 - 522 229 168 167 169 175 # HA-HB1 CA-CT1 CB-CT1 CG1-CT2 - 523 343 165 167 182 183 # N-NH1 CA-CT1 C-C O-O - 524 292 165 167 182 184 # N-NH1 CA-CT1 C-C N-NH1 - 525 342 168 167 182 183 # HA-HB1 CA-CT1 C-C O-O - 526 291 168 167 182 184 # HA-HB1 CA-CT1 C-C N-NH1 - 527 339 169 167 182 183 # CB-CT1 CA-CT1 C-C O-O - 528 288 169 167 182 184 # CB-CT1 CA-CT1 C-C N-NH1 - 529 210 170 169 167 182 # HB-HA1 CB-CT1 CA-CT1 C-C - 530 4 171 169 167 182 # CG2-CT3 CB-CT1 CA-CT1 C-C - 531 5 171 169 167 182 # CG2-CT3 CB-CT1 CA-CT1 C-C - 532 6 171 169 167 182 # CG2-CT3 CB-CT1 CA-CT1 C-C - 533 1 175 169 167 182 # CG1-CT2 CB-CT1 CA-CT1 C-C - 534 2 175 169 167 182 # CG1-CT2 CB-CT1 CA-CT1 C-C - 535 3 175 169 167 182 # CG1-CT2 CB-CT1 CA-CT1 C-C - 536 143 167 169 171 172 # CA-CT1 CB-CT1 CG2-CT3 HG21-HA3 - 537 143 167 169 171 173 # CA-CT1 CB-CT1 CG2-CT3 HG22-HA3 - 538 143 167 169 171 174 # CA-CT1 CB-CT1 CG2-CT3 HG23-HA3 - 539 213 170 169 171 172 # HB-HA1 CB-CT1 CG2-CT3 HG21-HA3 - 540 213 170 169 171 173 # HB-HA1 CB-CT1 CG2-CT3 HG22-HA3 - 541 213 170 169 171 174 # HB-HA1 CB-CT1 CG2-CT3 HG23-HA3 - 542 142 167 169 175 176 # CA-CT1 CB-CT1 CG1-CT2 HG11-HA2 - 543 142 167 169 175 177 # CA-CT1 CB-CT1 CG1-CT2 HG12-HA2 - 544 139 167 169 175 178 # CA-CT1 CB-CT1 CG1-CT2 CD-CT3 - 545 140 167 169 175 178 # CA-CT1 CB-CT1 CG1-CT2 CD-CT3 - 546 141 167 169 175 178 # CA-CT1 CB-CT1 CG1-CT2 CD-CT3 - 547 212 170 169 175 176 # HB-HA1 CB-CT1 CG1-CT2 HG11-HA2 - 548 212 170 169 175 177 # HB-HA1 CB-CT1 CG1-CT2 HG12-HA2 - 549 211 170 169 175 178 # HB-HA1 CB-CT1 CG1-CT2 CD-CT3 - 550 195 171 169 175 176 # CG2-CT3 CB-CT1 CG1-CT2 HG11-HA2 - 551 195 171 169 175 177 # CG2-CT3 CB-CT1 CG1-CT2 HG12-HA2 - 552 194 171 169 175 178 # CG2-CT3 CB-CT1 CG1-CT2 CD-CT3 - 553 228 172 171 169 175 # HG21-HA3 CG2-CT3 CB-CT1 CG1-CT2 - 554 228 173 171 169 175 # HG22-HA3 CG2-CT3 CB-CT1 CG1-CT2 - 555 228 174 171 169 175 # HG23-HA3 CG2-CT3 CB-CT1 CG1-CT2 - 556 158 169 175 178 179 # CB-CT1 CG1-CT2 CD-CT3 HD1-HA3 - 557 158 169 175 178 180 # CB-CT1 CG1-CT2 CD-CT3 HD2-HA3 - 558 158 169 175 178 181 # CB-CT1 CG1-CT2 CD-CT3 HD3-HA3 - 559 221 176 175 178 179 # HG11-HA2 CG1-CT2 CD-CT3 HD1-HA3 - 560 221 176 175 178 180 # HG11-HA2 CG1-CT2 CD-CT3 HD2-HA3 - 561 221 176 175 178 181 # HG11-HA2 CG1-CT2 CD-CT3 HD3-HA3 - 562 221 177 175 178 179 # HG12-HA2 CG1-CT2 CD-CT3 HD1-HA3 - 563 221 177 175 178 180 # HG12-HA2 CG1-CT2 CD-CT3 HD2-HA3 - 564 221 177 175 178 181 # HG12-HA2 CG1-CT2 CD-CT3 HD3-HA3 - 565 198 167 182 184 185 # CA-CT1 C-C N-NH1 HN-H - 566 137 167 182 184 186 # CA-CT1 C-C N-NH1 CA-CT1 - 567 138 167 182 184 186 # CA-CT1 C-C N-NH1 CA-CT1 - 568 349 183 182 184 185 # O-O C-C N-NH1 HN-H - 569 347 183 182 184 186 # O-O C-C N-NH1 CA-CT1 - 570 240 182 184 186 187 # C-C N-NH1 CA-CT1 HA-HB1 - 571 197 182 184 186 188 # C-C N-NH1 CA-CT1 CB-CT3 - 572 25 182 184 186 192 # C-C N-NH1 CA-CT1 C-C - 573 241 185 184 186 187 # HN-H N-NH1 CA-CT1 HA-HB1 - 574 205 185 184 186 188 # HN-H N-NH1 CA-CT1 CB-CT3 - 575 200 185 184 186 192 # HN-H N-NH1 CA-CT1 C-C - 576 402 184 186 188 189 # N-NH1 CA-CT1 CB-CT3 HB1-HA3 - 577 402 184 186 188 190 # N-NH1 CA-CT1 CB-CT3 HB2-HA3 - 578 402 184 186 188 191 # N-NH1 CA-CT1 CB-CT3 HB3-HA3 - 579 402 187 186 188 189 # HA-HB1 CA-CT1 CB-CT3 HB1-HA3 - 580 402 187 186 188 190 # HA-HB1 CA-CT1 CB-CT3 HB2-HA3 - 581 402 187 186 188 191 # HA-HB1 CA-CT1 CB-CT3 HB3-HA3 - 582 343 184 186 192 193 # N-NH1 CA-CT1 C-C O-O - 583 292 184 186 192 194 # N-NH1 CA-CT1 C-C N-NH1 - 584 342 187 186 192 193 # HA-HB1 CA-CT1 C-C O-O - 585 291 187 186 192 194 # HA-HB1 CA-CT1 C-C N-NH1 - 586 341 188 186 192 193 # CB-CT3 CA-CT1 C-C O-O - 587 290 188 186 192 194 # CB-CT3 CA-CT1 C-C N-NH1 - 588 402 189 188 186 192 # HB1-HA3 CB-CT3 CA-CT1 C-C - 589 402 190 188 186 192 # HB2-HA3 CB-CT3 CA-CT1 C-C - 590 402 191 188 186 192 # HB3-HA3 CB-CT3 CA-CT1 C-C - 591 198 186 192 194 195 # CA-CT1 C-C N-NH1 HN-H - 592 137 186 192 194 196 # CA-CT1 C-C N-NH1 CA-CT1 - 593 138 186 192 194 196 # CA-CT1 C-C N-NH1 CA-CT1 - 594 349 193 192 194 195 # O-O C-C N-NH1 HN-H - 595 347 193 192 194 196 # O-O C-C N-NH1 CA-CT1 - 596 240 192 194 196 197 # C-C N-NH1 CA-CT1 HA-HB1 - 597 170 192 194 196 198 # C-C N-NH1 CA-CT1 CB-CT2 - 598 25 192 194 196 216 # C-C N-NH1 CA-CT1 C-C - 599 241 195 194 196 197 # HN-H N-NH1 CA-CT1 HA-HB1 - 600 203 195 194 196 198 # HN-H N-NH1 CA-CT1 CB-CT2 - 601 200 195 194 196 216 # HN-H N-NH1 CA-CT1 C-C - 602 296 194 196 198 199 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 603 296 194 196 198 200 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 604 171 194 196 198 201 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 605 172 194 196 198 201 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 606 173 194 196 198 201 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 607 236 197 196 198 199 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 608 236 197 196 198 200 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 609 235 197 196 198 201 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 - 610 343 194 196 216 217 # N-NH1 CA-CT1 C-C O-O - 611 292 194 196 216 218 # N-NH1 CA-CT1 C-C N-NH1 - 612 342 197 196 216 217 # HA-HB1 CA-CT1 C-C O-O - 613 291 197 196 216 218 # HA-HB1 CA-CT1 C-C N-NH1 - 614 340 198 196 216 217 # CB-CT2 CA-CT1 C-C O-O - 615 289 198 196 216 218 # CB-CT2 CA-CT1 C-C N-NH1 - 616 217 199 198 196 216 # HB1-HA2 CB-CT2 CA-CT1 C-C - 617 217 200 198 196 216 # HB2-HA2 CB-CT2 CA-CT1 C-C - 618 16 201 198 196 216 # CG-CT2 CB-CT2 CA-CT1 C-C - 619 17 201 198 196 216 # CG-CT2 CB-CT2 CA-CT1 C-C - 620 18 201 198 196 216 # CG-CT2 CB-CT2 CA-CT1 C-C - 621 157 196 198 201 202 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 - 622 157 196 198 201 203 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 - 623 154 196 198 201 204 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 624 155 196 198 201 204 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 625 156 196 198 201 204 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 626 218 199 198 201 202 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 - 627 218 199 198 201 203 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 - 628 177 199 198 201 204 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 - 629 218 200 198 201 202 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 - 630 218 200 198 201 203 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 - 631 177 200 198 201 204 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 - 632 177 198 201 204 205 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 - 633 177 198 201 204 206 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 - 634 178 198 201 204 207 # CB-CT2 CG-CT2 CD-CT2 NE-NC2 - 635 218 202 201 204 205 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 - 636 218 202 201 204 206 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 - 637 219 202 201 204 207 # HG1-HA2 CG-CT2 CD-CT2 NE-NC2 - 638 218 203 201 204 205 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 - 639 218 203 201 204 206 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 - 640 219 203 201 204 207 # HG2-HA2 CG-CT2 CD-CT2 NE-NC2 - 641 181 201 204 207 208 # CG-CT2 CD-CT2 NE-NC2 HE-HC - 642 180 201 204 207 209 # CG-CT2 CD-CT2 NE-NC2 CZ-C - 643 223 205 204 207 208 # HD1-HA2 CD-CT2 NE-NC2 HE-HC - 644 222 205 204 207 209 # HD1-HA2 CD-CT2 NE-NC2 CZ-C - 645 223 206 204 207 208 # HD2-HA2 CD-CT2 NE-NC2 HE-HC - 646 222 206 204 207 209 # HD2-HA2 CD-CT2 NE-NC2 CZ-C - 647 186 204 207 209 210 # CD-CT2 NE-NC2 CZ-C NH1-NC2 - 648 186 204 207 209 213 # CD-CT2 NE-NC2 CZ-C NH2-NC2 - 649 287 208 207 209 210 # HE-HC NE-NC2 CZ-C NH1-NC2 - 650 287 208 207 209 213 # HE-HC NE-NC2 CZ-C NH2-NC2 - 651 287 207 209 210 211 # NE-NC2 CZ-C NH1-NC2 HH11-HC - 652 287 207 209 210 212 # NE-NC2 CZ-C NH1-NC2 HH12-HC - 653 287 207 209 213 214 # NE-NC2 CZ-C NH2-NC2 HH21-HC - 654 287 207 209 213 215 # NE-NC2 CZ-C NH2-NC2 HH22-HC - 655 287 210 209 213 214 # NH1-NC2 CZ-C NH2-NC2 HH21-HC - 656 287 210 209 213 215 # NH1-NC2 CZ-C NH2-NC2 HH22-HC - 657 287 211 210 209 213 # HH11-HC NH1-NC2 CZ-C NH2-NC2 - 658 287 212 210 209 213 # HH12-HC NH1-NC2 CZ-C NH2-NC2 - 659 198 196 216 218 219 # CA-CT1 C-C N-NH1 HN-H - 660 137 196 216 218 220 # CA-CT1 C-C N-NH1 CA-CT1 - 661 138 196 216 218 220 # CA-CT1 C-C N-NH1 CA-CT1 - 662 349 217 216 218 219 # O-O C-C N-NH1 HN-H - 663 347 217 216 218 220 # O-O C-C N-NH1 CA-CT1 - 664 240 216 218 220 221 # C-C N-NH1 CA-CT1 HA-HB1 - 665 170 216 218 220 222 # C-C N-NH1 CA-CT1 CB-CT2 - 666 25 216 218 220 230 # C-C N-NH1 CA-CT1 C-C - 667 241 219 218 220 221 # HN-H N-NH1 CA-CT1 HA-HB1 - 668 203 219 218 220 222 # HN-H N-NH1 CA-CT1 CB-CT2 - 669 200 219 218 220 230 # HN-H N-NH1 CA-CT1 C-C - 670 296 218 220 222 223 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 671 296 218 220 222 224 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 672 36 218 220 222 225 # N-NH1 CA-CT1 CB-CT2 CG-CC - 673 37 218 220 222 225 # N-NH1 CA-CT1 CB-CT2 CG-CC - 674 38 218 220 222 225 # N-NH1 CA-CT1 CB-CT2 CG-CC - 675 236 221 220 222 223 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 676 236 221 220 222 224 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 677 233 221 220 222 225 # HA-HB1 CA-CT1 CB-CT2 CG-CC - 678 343 218 220 230 231 # N-NH1 CA-CT1 C-C O-O - 679 292 218 220 230 232 # N-NH1 CA-CT1 C-C N-NH1 - 680 342 221 220 230 231 # HA-HB1 CA-CT1 C-C O-O - 681 291 221 220 230 232 # HA-HB1 CA-CT1 C-C N-NH1 - 682 340 222 220 230 231 # CB-CT2 CA-CT1 C-C O-O - 683 289 222 220 230 232 # CB-CT2 CA-CT1 C-C N-NH1 - 684 217 223 222 220 230 # HB1-HA2 CB-CT2 CA-CT1 C-C - 685 217 224 222 220 230 # HB2-HA2 CB-CT2 CA-CT1 C-C - 686 10 225 222 220 230 # CG-CC CB-CT2 CA-CT1 C-C - 687 11 225 222 220 230 # CG-CC CB-CT2 CA-CT1 C-C - 688 12 225 222 220 230 # CG-CC CB-CT2 CA-CT1 C-C - 689 148 220 222 225 226 # CA-CT1 CB-CT2 CG-CC OD1-O - 690 149 220 222 225 226 # CA-CT1 CB-CT2 CG-CC OD1-O - 691 150 220 222 225 226 # CA-CT1 CB-CT2 CG-CC OD1-O - 692 145 220 222 225 227 # CA-CT1 CB-CT2 CG-CC ND2-NH2 - 693 146 220 222 225 227 # CA-CT1 CB-CT2 CG-CC ND2-NH2 - 694 147 220 222 225 227 # CA-CT1 CB-CT2 CG-CC ND2-NH2 - 695 350 223 222 225 226 # HB1-HA2 CB-CT2 CG-CC OD1-O - 696 301 223 222 225 227 # HB1-HA2 CB-CT2 CG-CC ND2-NH2 - 697 350 224 222 225 226 # HB2-HA2 CB-CT2 CG-CC OD1-O - 698 301 224 222 225 227 # HB2-HA2 CB-CT2 CG-CC ND2-NH2 - 699 207 222 225 227 228 # CB-CT2 CG-CC ND2-NH2 HD21-H - 700 207 222 225 227 229 # CB-CT2 CG-CC ND2-NH2 HD22-H - 701 351 226 225 227 228 # OD1-O CG-CC ND2-NH2 HD21-H - 702 351 226 225 227 229 # OD1-O CG-CC ND2-NH2 HD22-H - 703 198 220 230 232 233 # CA-CT1 C-C N-NH1 HN-H - 704 137 220 230 232 234 # CA-CT1 C-C N-NH1 CA-CT1 - 705 138 220 230 232 234 # CA-CT1 C-C N-NH1 CA-CT1 - 706 349 231 230 232 233 # O-O C-C N-NH1 HN-H - 707 347 231 230 232 234 # O-O C-C N-NH1 CA-CT1 - 708 240 230 232 234 235 # C-C N-NH1 CA-CT1 HA-HB1 - 709 170 230 232 234 236 # C-C N-NH1 CA-CT1 CB-CT2 - 710 25 230 232 234 241 # C-C N-NH1 CA-CT1 C-C - 711 241 233 232 234 235 # HN-H N-NH1 CA-CT1 HA-HB1 - 712 203 233 232 234 236 # HN-H N-NH1 CA-CT1 CB-CT2 - 713 200 233 232 234 241 # HN-H N-NH1 CA-CT1 C-C - 714 296 232 234 236 237 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 715 296 232 234 236 238 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 716 297 232 234 236 239 # N-NH1 CA-CT1 CB-CT2 SG-S - 717 298 232 234 236 239 # N-NH1 CA-CT1 CB-CT2 SG-S - 718 299 232 234 236 239 # N-NH1 CA-CT1 CB-CT2 SG-S - 719 236 235 234 236 237 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 720 236 235 234 236 238 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 721 237 235 234 236 239 # HA-HB1 CA-CT1 CB-CT2 SG-S - 722 343 232 234 241 242 # N-NH1 CA-CT1 C-C O-O - 723 292 232 234 241 243 # N-NH1 CA-CT1 C-C N-NH1 - 724 342 235 234 241 242 # HA-HB1 CA-CT1 C-C O-O - 725 291 235 234 241 243 # HA-HB1 CA-CT1 C-C N-NH1 - 726 340 236 234 241 242 # CB-CT2 CA-CT1 C-C O-O - 727 289 236 234 241 243 # CB-CT2 CA-CT1 C-C N-NH1 - 728 217 237 236 234 241 # HB1-HA2 CB-CT2 CA-CT1 C-C - 729 217 238 236 234 241 # HB2-HA2 CB-CT2 CA-CT1 C-C - 730 19 239 236 234 241 # SG-S CB-CT2 CA-CT1 C-C - 731 20 239 236 234 241 # SG-S CB-CT2 CA-CT1 C-C - 732 21 239 236 234 241 # SG-S CB-CT2 CA-CT1 C-C - 733 159 234 236 239 240 # CA-CT1 CB-CT2 SG-S HG1-HS - 734 160 234 236 239 240 # CA-CT1 CB-CT2 SG-S HG1-HS - 735 161 234 236 239 240 # CA-CT1 CB-CT2 SG-S HG1-HS - 736 286 237 236 239 240 # HB1-HA2 CB-CT2 SG-S HG1-HS - 737 286 238 236 239 240 # HB2-HA2 CB-CT2 SG-S HG1-HS - 738 198 234 241 243 244 # CA-CT1 C-C N-NH1 HN-H - 739 137 234 241 243 245 # CA-CT1 C-C N-NH1 CA-CT1 - 740 138 234 241 243 245 # CA-CT1 C-C N-NH1 CA-CT1 - 741 349 242 241 243 244 # O-O C-C N-NH1 HN-H - 742 347 242 241 243 245 # O-O C-C N-NH1 CA-CT1 - 743 240 241 243 245 246 # C-C N-NH1 CA-CT1 HA-HB1 - 744 170 241 243 245 247 # C-C N-NH1 CA-CT1 CB-CT2 - 745 25 241 243 245 265 # C-C N-NH1 CA-CT1 C-C - 746 241 244 243 245 246 # HN-H N-NH1 CA-CT1 HA-HB1 - 747 203 244 243 245 247 # HN-H N-NH1 CA-CT1 CB-CT2 - 748 200 244 243 245 265 # HN-H N-NH1 CA-CT1 C-C - 749 296 243 245 247 248 # N-NH1 CA-CT1 CB-CT2 HB1-HA2 - 750 296 243 245 247 249 # N-NH1 CA-CT1 CB-CT2 HB2-HA2 - 751 171 243 245 247 250 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 752 172 243 245 247 250 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 753 173 243 245 247 250 # N-NH1 CA-CT1 CB-CT2 CG-CT2 - 754 236 246 245 247 248 # HA-HB1 CA-CT1 CB-CT2 HB1-HA2 - 755 236 246 245 247 249 # HA-HB1 CA-CT1 CB-CT2 HB2-HA2 - 756 235 246 245 247 250 # HA-HB1 CA-CT1 CB-CT2 CG-CT2 - 757 343 243 245 265 266 # N-NH1 CA-CT1 C-C O-O - 758 292 243 245 265 267 # N-NH1 CA-CT1 C-C N-NH1 - 759 342 246 245 265 266 # HA-HB1 CA-CT1 C-C O-O - 760 291 246 245 265 267 # HA-HB1 CA-CT1 C-C N-NH1 - 761 340 247 245 265 266 # CB-CT2 CA-CT1 C-C O-O - 762 289 247 245 265 267 # CB-CT2 CA-CT1 C-C N-NH1 - 763 217 248 247 245 265 # HB1-HA2 CB-CT2 CA-CT1 C-C - 764 217 249 247 245 265 # HB2-HA2 CB-CT2 CA-CT1 C-C - 765 16 250 247 245 265 # CG-CT2 CB-CT2 CA-CT1 C-C - 766 17 250 247 245 265 # CG-CT2 CB-CT2 CA-CT1 C-C - 767 18 250 247 245 265 # CG-CT2 CB-CT2 CA-CT1 C-C - 768 157 245 247 250 251 # CA-CT1 CB-CT2 CG-CT2 HG1-HA2 - 769 157 245 247 250 252 # CA-CT1 CB-CT2 CG-CT2 HG2-HA2 - 770 154 245 247 250 253 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 771 155 245 247 250 253 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 772 156 245 247 250 253 # CA-CT1 CB-CT2 CG-CT2 CD-CT2 - 773 218 248 247 250 251 # HB1-HA2 CB-CT2 CG-CT2 HG1-HA2 - 774 218 248 247 250 252 # HB1-HA2 CB-CT2 CG-CT2 HG2-HA2 - 775 177 248 247 250 253 # HB1-HA2 CB-CT2 CG-CT2 CD-CT2 - 776 218 249 247 250 251 # HB2-HA2 CB-CT2 CG-CT2 HG1-HA2 - 777 218 249 247 250 252 # HB2-HA2 CB-CT2 CG-CT2 HG2-HA2 - 778 177 249 247 250 253 # HB2-HA2 CB-CT2 CG-CT2 CD-CT2 - 779 177 247 250 253 254 # CB-CT2 CG-CT2 CD-CT2 HD1-HA2 - 780 177 247 250 253 255 # CB-CT2 CG-CT2 CD-CT2 HD2-HA2 - 781 178 247 250 253 256 # CB-CT2 CG-CT2 CD-CT2 NE-NC2 - 782 218 251 250 253 254 # HG1-HA2 CG-CT2 CD-CT2 HD1-HA2 - 783 218 251 250 253 255 # HG1-HA2 CG-CT2 CD-CT2 HD2-HA2 - 784 219 251 250 253 256 # HG1-HA2 CG-CT2 CD-CT2 NE-NC2 - 785 218 252 250 253 254 # HG2-HA2 CG-CT2 CD-CT2 HD1-HA2 - 786 218 252 250 253 255 # HG2-HA2 CG-CT2 CD-CT2 HD2-HA2 - 787 219 252 250 253 256 # HG2-HA2 CG-CT2 CD-CT2 NE-NC2 - 788 181 250 253 256 257 # CG-CT2 CD-CT2 NE-NC2 HE-HC - 789 180 250 253 256 258 # CG-CT2 CD-CT2 NE-NC2 CZ-C - 790 223 254 253 256 257 # HD1-HA2 CD-CT2 NE-NC2 HE-HC - 791 222 254 253 256 258 # HD1-HA2 CD-CT2 NE-NC2 CZ-C - 792 223 255 253 256 257 # HD2-HA2 CD-CT2 NE-NC2 HE-HC - 793 222 255 253 256 258 # HD2-HA2 CD-CT2 NE-NC2 CZ-C - 794 186 253 256 258 259 # CD-CT2 NE-NC2 CZ-C NH1-NC2 - 795 186 253 256 258 262 # CD-CT2 NE-NC2 CZ-C NH2-NC2 - 796 287 257 256 258 259 # HE-HC NE-NC2 CZ-C NH1-NC2 - 797 287 257 256 258 262 # HE-HC NE-NC2 CZ-C NH2-NC2 - 798 287 256 258 259 260 # NE-NC2 CZ-C NH1-NC2 HH11-HC - 799 287 256 258 259 261 # NE-NC2 CZ-C NH1-NC2 HH12-HC - 800 287 256 258 262 263 # NE-NC2 CZ-C NH2-NC2 HH21-HC - 801 287 256 258 262 264 # NE-NC2 CZ-C NH2-NC2 HH22-HC - 802 287 259 258 262 263 # NH1-NC2 CZ-C NH2-NC2 HH21-HC - 803 287 259 258 262 264 # NH1-NC2 CZ-C NH2-NC2 HH22-HC - 804 287 260 259 258 262 # HH11-HC NH1-NC2 CZ-C NH2-NC2 - 805 287 261 259 258 262 # HH12-HC NH1-NC2 CZ-C NH2-NC2 - 806 198 245 265 267 268 # CA-CT1 C-C N-NH1 HN-H - 807 137 245 265 267 269 # CA-CT1 C-C N-NH1 CA-CT1 - 808 138 245 265 267 269 # CA-CT1 C-C N-NH1 CA-CT1 - 809 349 266 265 267 268 # O-O C-C N-NH1 HN-H - 810 347 266 265 267 269 # O-O C-C N-NH1 CA-CT1 - 811 240 265 267 269 270 # C-C N-NH1 CA-CT1 HA-HB1 - 812 197 265 267 269 271 # C-C N-NH1 CA-CT1 CB-CT3 - 813 35 265 267 269 275 # C-C N-NH1 CA-CT1 C-CC - 814 241 268 267 269 270 # HN-H N-NH1 CA-CT1 HA-HB1 - 815 205 268 267 269 271 # HN-H N-NH1 CA-CT1 CB-CT3 - 816 201 268 267 269 275 # HN-H N-NH1 CA-CT1 C-CC - 817 402 267 269 271 272 # N-NH1 CA-CT1 CB-CT3 HB1-HA3 - 818 402 267 269 271 273 # N-NH1 CA-CT1 CB-CT3 HB2-HA3 - 819 402 267 269 271 274 # N-NH1 CA-CT1 CB-CT3 HB3-HA3 - 820 402 270 269 271 272 # HA-HB1 CA-CT1 CB-CT3 HB1-HA3 - 821 402 270 269 271 273 # HA-HB1 CA-CT1 CB-CT3 HB2-HA3 - 822 402 270 269 271 274 # HA-HB1 CA-CT1 CB-CT3 HB3-HA3 - 823 400 267 269 275 276 # N-NH1 CA-CT1 C-CC OT1-OC - 824 400 267 269 275 277 # N-NH1 CA-CT1 C-CC OT2-OC - 825 400 270 269 275 276 # HA-HB1 CA-CT1 C-CC OT1-OC - 826 400 270 269 275 277 # HA-HB1 CA-CT1 C-CC OT2-OC - 827 400 271 269 275 276 # CB-CT3 CA-CT1 C-CC OT1-OC - 828 400 271 269 275 277 # CB-CT3 CA-CT1 C-CC OT2-OC - 829 402 272 271 269 275 # HB1-HA3 CB-CT3 CA-CT1 C-CC - 830 402 273 271 269 275 # HB2-HA3 CB-CT3 CA-CT1 C-CC - 831 402 274 271 269 275 # HB3-HA3 CB-CT3 CA-CT1 C-CC - 832 277 278 279 280 281 # H5T-HN5 O5'-ON5 C5'-CN8B H5'-HN8 - 833 277 278 279 280 282 # H5T-HN5 O5'-ON5 C5'-CN8B H5''-HN8 - 834 96 278 279 280 283 # H5T-HN5 O5'-ON5 C5'-CN8B C4'-CN7 - 835 97 278 279 280 283 # H5T-HN5 O5'-ON5 C5'-CN8B C4'-CN7 - 836 98 278 279 280 283 # H5T-HN5 O5'-ON5 C5'-CN8B C4'-CN7 - 837 259 279 280 283 284 # O5'-ON5 C5'-CN8B C4'-CN7 H4'-HN7 - 838 388 279 280 283 285 # O5'-ON5 C5'-CN8B C4'-CN7 O4'-ON6 - 839 79 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 - 840 80 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 - 841 81 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 - 842 82 279 280 283 305 # O5'-ON5 C5'-CN8B C4'-CN7 C3'-CN7 - 843 257 281 280 283 284 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 844 276 281 280 283 285 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 845 275 281 280 283 305 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 846 257 282 280 283 284 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 847 276 282 280 283 285 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 848 275 282 280 283 305 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 849 113 280 283 285 286 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B - 850 261 284 283 285 286 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B - 851 114 280 283 305 302 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 - 852 250 280 283 305 306 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 - 853 358 280 283 305 307 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 854 359 280 283 305 307 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 855 249 284 283 305 302 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 - 856 251 284 283 305 306 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 - 857 252 284 283 305 307 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 - 858 115 285 283 305 302 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 859 116 285 283 305 302 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 860 117 285 283 305 302 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 861 254 285 283 305 306 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 - 862 360 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 863 361 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 864 362 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 865 363 285 283 305 307 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 866 91 286 285 283 305 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 - 867 270 283 285 286 287 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 - 868 99 283 285 286 288 # C4'-CN7 O4'-ON6 C1'-CN7B N9-NN2 - 869 128 283 285 286 302 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 - 870 391 285 286 288 291 # O4'-ON6 C1'-CN7B N9-NN2 C8-CN4 - 871 392 285 286 288 297 # O4'-ON6 C1'-CN7B N9-NN2 C4-CN5 - 872 266 287 286 288 291 # H1'-HN7 C1'-CN7B N9-NN2 C8-CN4 - 873 267 287 286 288 297 # H1'-HN7 C1'-CN7B N9-NN2 C4-CN5 - 874 274 285 286 302 303 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 - 875 274 285 286 302 304 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 - 876 94 285 286 302 305 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 - 877 263 287 286 302 303 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 - 878 263 287 286 302 304 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 - 879 262 287 286 302 305 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 - 880 272 288 286 302 303 # N9-NN2 C1'-CN7B C2'-CN8 H2''-HN8 - 881 272 288 286 302 304 # N9-NN2 C1'-CN7B C2'-CN8 H2'-HN8 - 882 92 288 286 302 305 # N9-NN2 C1'-CN7B C2'-CN8 C3'-CN7 - 883 124 291 288 286 302 # C8-CN4 N9-NN2 C1'-CN7B C2'-CN8 - 884 125 297 288 286 302 # C4-CN5 N9-NN2 C1'-CN7B C2'-CN8 - 885 107 286 288 291 290 # C1'-CN7B N9-NN2 C8-CN4 N7-NN4 - 886 106 286 288 291 292 # C1'-CN7B N9-NN2 C8-CN4 H8-HN3 - 887 108 286 288 297 289 # C1'-CN7B N9-NN2 C4-CN5 C5-CN5 - 888 398 286 288 297 296 # C1'-CN7B N9-NN2 C4-CN5 N3-NN3A - 889 324 291 288 297 296 # C8-CN4 N9-NN2 C4-CN5 N3-NN3A - 890 323 290 289 297 296 # N7-NN4 C5-CN5 C4-CN5 N3-NN3A - 891 319 290 289 298 293 # N7-NN4 C5-CN5 C6-CN2 N1-NN3A - 892 331 290 289 298 299 # N7-NN4 C5-CN5 C6-CN2 N6-NN1 - 893 64 297 289 298 299 # C4-CN5 C5-CN5 C6-CN2 N6-NN1 - 894 66 291 290 289 297 # C8-CN4 N7-NN4 C5-CN5 C4-CN5 - 895 49 291 290 289 298 # C8-CN4 N7-NN4 C5-CN5 C6-CN2 - 896 71 289 290 291 292 # C5-CN5 N7-NN4 C8-CN4 H8-HN3 - 897 329 290 291 288 297 # N7-NN4 C8-CN4 N9-NN2 C4-CN5 - 898 69 292 291 288 297 # H8-HN3 C8-CN4 N9-NN2 C4-CN5 - 899 72 288 291 290 289 # N9-NN2 C8-CN4 N7-NN4 C5-CN5 - 900 59 294 293 298 299 # C2-CN4 N1-NN3A C6-CN2 N6-NN1 - 901 50 295 294 293 298 # H2-HN3 C2-CN4 N1-NN3A C6-CN2 - 902 51 296 294 293 298 # N3-NN3A C2-CN4 N1-NN3A C6-CN2 - 903 321 293 294 296 297 # N1-NN3A C2-CN4 N3-NN3A C4-CN5 - 904 70 295 294 296 297 # H2-HN3 C2-CN4 N3-NN3A C4-CN5 - 905 57 289 297 288 291 # C5-CN5 C4-CN5 N9-NN2 C8-CN4 - 906 311 288 297 289 290 # N9-NN2 C4-CN5 C5-CN5 N7-NN4 - 907 48 288 297 289 298 # N9-NN2 C4-CN5 C5-CN5 C6-CN2 - 908 322 296 297 289 298 # N3-NN3A C4-CN5 C5-CN5 C6-CN2 - 909 61 288 297 296 294 # N9-NN2 C4-CN5 N3-NN3A C2-CN4 - 910 60 289 297 296 294 # C5-CN5 C4-CN5 N3-NN3A C2-CN4 - 911 65 293 298 289 297 # N1-NN3A C6-CN2 C5-CN5 C4-CN5 - 912 63 289 298 293 294 # C5-CN5 C6-CN2 N1-NN3A C2-CN4 - 913 62 289 298 299 300 # C5-CN5 C6-CN2 N6-NN1 H61-HN1 - 914 62 289 298 299 301 # C5-CN5 C6-CN2 N6-NN1 H62-HN1 - 915 320 293 298 299 300 # N1-NN3A C6-CN2 N6-NN1 H61-HN1 - 916 320 293 298 299 301 # N1-NN3A C6-CN2 N6-NN1 H62-HN1 - 917 255 286 302 305 306 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 - 918 364 286 302 305 307 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 919 365 286 302 305 307 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 920 366 286 302 305 307 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 921 256 303 302 305 306 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 922 367 303 302 305 307 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 923 256 304 302 305 306 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 924 367 304 302 305 307 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 925 101 283 305 302 286 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B - 926 271 283 305 302 303 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 - 927 271 283 305 302 304 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 - 928 83 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 929 84 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 930 85 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 931 86 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 932 87 283 305 307 308 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 933 118 302 305 307 308 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 - 934 396 306 305 307 308 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 - 935 375 305 307 308 309 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 - 936 375 305 307 308 310 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 - 937 368 305 307 308 311 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 938 369 305 307 308 311 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 939 370 305 307 308 311 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 940 371 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 941 372 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 942 373 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 943 374 307 308 311 312 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 944 376 309 308 311 312 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B - 945 376 310 308 311 312 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B - 946 397 308 311 312 313 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 - 947 397 308 311 312 314 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 - 948 95 308 311 312 315 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 - 949 258 311 312 315 316 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 - 950 387 311 312 315 317 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 - 951 75 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 952 76 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 953 77 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 954 78 311 312 315 335 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 955 257 313 312 315 316 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 956 276 313 312 315 317 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 957 275 313 312 315 335 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 958 257 314 312 315 316 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 959 276 314 312 315 317 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 960 275 314 312 315 335 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 961 113 312 315 317 318 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B - 962 261 316 315 317 318 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B - 963 114 312 315 335 332 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 - 964 250 312 315 335 336 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 - 965 358 312 315 335 337 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 966 359 312 315 335 337 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 967 249 316 315 335 332 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 - 968 251 316 315 335 336 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 - 969 252 316 315 335 337 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 - 970 115 317 315 335 332 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 971 116 317 315 335 332 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 972 117 317 315 335 332 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 973 254 317 315 335 336 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 - 974 360 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 975 361 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 976 362 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 977 363 317 315 335 337 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 978 91 318 317 315 335 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 - 979 270 315 317 318 319 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 - 980 99 315 317 318 320 # C4'-CN7 O4'-ON6 C1'-CN7B N1-NN2 - 981 128 315 317 318 332 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 - 982 390 317 318 320 321 # O4'-ON6 C1'-CN7B N1-NN2 C6-CN3 - 983 389 317 318 320 325 # O4'-ON6 C1'-CN7B N1-NN2 C2-CN1 - 984 265 319 318 320 321 # H1'-HN7 C1'-CN7B N1-NN2 C6-CN3 - 985 264 319 318 320 325 # H1'-HN7 C1'-CN7B N1-NN2 C2-CN1 - 986 274 317 318 332 333 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 - 987 274 317 318 332 334 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 - 988 94 317 318 332 335 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 - 989 263 319 318 332 333 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 - 990 263 319 318 332 334 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 - 991 262 319 318 332 335 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 - 992 272 320 318 332 333 # N1-NN2 C1'-CN7B C2'-CN8 H2''-HN8 - 993 272 320 318 332 334 # N1-NN2 C1'-CN7B C2'-CN8 H2'-HN8 - 994 92 320 318 332 335 # N1-NN2 C1'-CN7B C2'-CN8 C3'-CN7 - 995 123 321 320 318 332 # C6-CN3 N1-NN2 C1'-CN7B C2'-CN8 - 996 122 325 320 318 332 # C2-CN1 N1-NN2 C1'-CN7B C2'-CN8 - 997 105 318 320 321 322 # C1'-CN7B N1-NN2 C6-CN3 H6-HN3 - 998 104 318 320 321 323 # C1'-CN7B N1-NN2 C6-CN3 C5-CN3 - 999 103 318 320 325 326 # C1'-CN7B N1-NN2 C2-CN1 O2-ON1C - 1000 102 318 320 325 327 # C1'-CN7B N1-NN2 C2-CN1 N3-NN3 - 1001 356 321 320 325 326 # C6-CN3 N1-NN2 C2-CN1 O2-ON1C - 1002 56 321 320 325 327 # C6-CN3 N1-NN2 C2-CN1 N3-NN3 - 1003 43 322 321 320 325 # H6-HN3 C6-CN3 N1-NN2 C2-CN1 - 1004 55 323 321 320 325 # C5-CN3 C6-CN3 N1-NN2 C2-CN1 - 1005 310 320 321 323 324 # N1-NN2 C6-CN3 C5-CN3 H5-HN3 - 1006 47 320 321 323 328 # N1-NN2 C6-CN3 C5-CN3 C4-CN2 - 1007 246 322 321 323 324 # H6-HN3 C6-CN3 C5-CN3 H5-HN3 - 1008 46 322 321 323 328 # H6-HN3 C6-CN3 C5-CN3 C4-CN2 - 1009 316 321 323 328 327 # C6-CN3 C5-CN3 C4-CN2 N3-NN3 - 1010 303 321 323 328 329 # C6-CN3 C5-CN3 C4-CN2 N4-NN1 - 1011 317 324 323 328 327 # H5-HN3 C5-CN3 C4-CN2 N3-NN3 - 1012 304 324 323 328 329 # H5-HN3 C5-CN3 C4-CN2 N4-NN1 - 1013 309 320 325 327 328 # N1-NN2 C2-CN1 N3-NN3 C4-CN2 - 1014 357 326 325 327 328 # O2-ON1C C2-CN1 N3-NN3 C4-CN2 - 1015 307 325 327 328 329 # C2-CN1 N3-NN3 C4-CN2 N4-NN1 - 1016 45 323 328 327 325 # C5-CN3 C4-CN2 N3-NN3 C2-CN1 - 1017 54 323 328 329 330 # C5-CN3 C4-CN2 N4-NN1 H41-HN1 - 1018 54 323 328 329 331 # C5-CN3 C4-CN2 N4-NN1 H42-HN1 - 1019 318 327 328 329 330 # N3-NN3 C4-CN2 N4-NN1 H41-HN1 - 1020 318 327 328 329 331 # N3-NN3 C4-CN2 N4-NN1 H42-HN1 - 1021 255 318 332 335 336 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 - 1022 364 318 332 335 337 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1023 365 318 332 335 337 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1024 366 318 332 335 337 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1025 256 333 332 335 336 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1026 367 333 332 335 337 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 1027 256 334 332 335 336 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1028 367 334 332 335 337 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 1029 101 315 335 332 318 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B - 1030 271 315 335 332 333 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 - 1031 271 315 335 332 334 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 - 1032 83 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1033 84 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1034 85 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1035 86 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1036 87 315 335 337 338 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1037 118 332 335 337 338 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 - 1038 396 336 335 337 338 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 - 1039 375 335 337 338 339 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 - 1040 375 335 337 338 340 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 - 1041 368 335 337 338 341 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1042 369 335 337 338 341 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1043 370 335 337 338 341 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1044 371 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1045 372 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1046 373 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1047 374 337 338 341 342 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1048 376 339 338 341 342 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B - 1049 376 340 338 341 342 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B - 1050 397 338 341 342 343 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 - 1051 397 338 341 342 344 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 - 1052 95 338 341 342 345 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 - 1053 258 341 342 345 346 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 - 1054 387 341 342 345 347 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 - 1055 75 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1056 76 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1057 77 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1058 78 341 342 345 368 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1059 257 343 342 345 346 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 1060 276 343 342 345 347 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 1061 275 343 342 345 368 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 1062 257 344 342 345 346 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 1063 276 344 342 345 347 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 1064 275 344 342 345 368 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 1065 113 342 345 347 348 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B - 1066 261 346 345 347 348 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B - 1067 114 342 345 368 365 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 - 1068 250 342 345 368 369 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 - 1069 358 342 345 368 370 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 1070 359 342 345 368 370 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 1071 249 346 345 368 365 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 - 1072 251 346 345 368 369 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 - 1073 252 346 345 368 370 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 - 1074 115 347 345 368 365 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1075 116 347 345 368 365 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1076 117 347 345 368 365 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1077 254 347 345 368 369 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 - 1078 360 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1079 361 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1080 362 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1081 363 347 345 368 370 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1082 91 348 347 345 368 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 - 1083 270 345 347 348 349 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 - 1084 100 345 347 348 350 # C4'-CN7 O4'-ON6 C1'-CN7B N9-NN2B - 1085 128 345 347 348 365 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 - 1086 394 347 348 350 351 # O4'-ON6 C1'-CN7B N9-NN2B C4-CN5 - 1087 395 347 348 350 351 # O4'-ON6 C1'-CN7B N9-NN2B C4-CN5 - 1088 393 347 348 350 363 # O4'-ON6 C1'-CN7B N9-NN2B C8-CN4 - 1089 269 349 348 350 351 # H1'-HN7 C1'-CN7B N9-NN2B C4-CN5 - 1090 268 349 348 350 363 # H1'-HN7 C1'-CN7B N9-NN2B C8-CN4 - 1091 274 347 348 365 366 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 - 1092 274 347 348 365 367 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 - 1093 94 347 348 365 368 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 - 1094 263 349 348 365 366 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 - 1095 263 349 348 365 367 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 - 1096 262 349 348 365 368 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 - 1097 273 350 348 365 366 # N9-NN2B C1'-CN7B C2'-CN8 H2''-HN8 - 1098 273 350 348 365 367 # N9-NN2B C1'-CN7B C2'-CN8 H2'-HN8 - 1099 93 350 348 365 368 # N9-NN2B C1'-CN7B C2'-CN8 C3'-CN7 - 1100 127 351 350 348 365 # C4-CN5 N9-NN2B C1'-CN7B C2'-CN8 - 1101 126 363 350 348 365 # C8-CN4 N9-NN2B C1'-CN7B C2'-CN8 - 1102 112 348 350 351 355 # C1'-CN7B N9-NN2B C4-CN5 N3-NN3G - 1103 111 348 350 351 361 # C1'-CN7B N9-NN2B C4-CN5 C5-CN5G - 1104 110 348 350 363 362 # C1'-CN7B N9-NN2B C8-CN4 N7-NN4 - 1105 109 348 350 363 364 # C1'-CN7B N9-NN2B C8-CN4 H8-HN3 - 1106 330 351 350 363 362 # C4-CN5 N9-NN2B C8-CN4 N7-NN4 - 1107 247 351 350 363 364 # C4-CN5 N9-NN2B C8-CN4 H8-HN3 - 1108 328 355 351 350 363 # N3-NN3G C4-CN5 N9-NN2B C8-CN4 - 1109 58 361 351 350 363 # C5-CN5G C4-CN5 N9-NN2B C8-CN4 - 1110 53 350 351 355 356 # N9-NN2B C4-CN5 N3-NN3G C2-CN2 - 1111 399 350 351 361 359 # N9-NN2B C4-CN5 C5-CN5G C6-CN1 - 1112 312 350 351 361 362 # N9-NN2B C4-CN5 C5-CN5G N7-NN4 - 1113 326 355 351 361 359 # N3-NN3G C4-CN5 C5-CN5G C6-CN1 - 1114 327 355 351 361 362 # N3-NN3G C4-CN5 C5-CN5G N7-NN4 - 1115 325 353 352 356 355 # H21-HN1 N2-NN1 C2-CN2 N3-NN3G - 1116 314 353 352 356 357 # H21-HN1 N2-NN1 C2-CN2 N1-NN2G - 1117 325 354 352 356 355 # H22-HN1 N2-NN1 C2-CN2 N3-NN3G - 1118 314 354 352 356 357 # H22-HN1 N2-NN1 C2-CN2 N1-NN2G - 1119 52 356 355 351 361 # C2-CN2 N3-NN3G C4-CN5 C5-CN5G - 1120 308 351 355 356 352 # C4-CN5 N3-NN3G C2-CN2 N2-NN1 - 1121 315 351 355 356 357 # C4-CN5 N3-NN3G C2-CN2 N1-NN2G - 1122 306 352 356 357 358 # N2-NN1 C2-CN2 N1-NN2G H1-HN2 - 1123 305 352 356 357 359 # N2-NN1 C2-CN2 N1-NN2G C6-CN1 - 1124 245 355 356 357 358 # N3-NN3G C2-CN2 N1-NN2G H1-HN2 - 1125 44 355 356 357 359 # N3-NN3G C2-CN2 N1-NN2G C6-CN1 - 1126 354 356 357 359 360 # C2-CN2 N1-NN2G C6-CN1 O6-ON1 - 1127 73 356 357 359 361 # C2-CN2 N1-NN2G C6-CN1 C5-CN5G - 1128 355 358 357 359 360 # H1-HN2 N1-NN2G C6-CN1 O6-ON1 - 1129 244 358 357 359 361 # H1-HN2 N1-NN2G C6-CN1 C5-CN5G - 1130 313 357 359 361 362 # N1-NN2G C6-CN1 C5-CN5G N7-NN4 - 1131 353 360 359 361 362 # O6-ON1 C6-CN1 C5-CN5G N7-NN4 - 1132 67 351 361 359 357 # C4-CN5 C5-CN5G C6-CN1 N1-NN2G - 1133 352 351 361 359 360 # C4-CN5 C5-CN5G C6-CN1 O6-ON1 - 1134 68 351 361 362 363 # C4-CN5 C5-CN5G N7-NN4 C8-CN4 - 1135 42 359 361 362 363 # C6-CN1 C5-CN5G N7-NN4 C8-CN4 - 1136 248 361 362 363 364 # C5-CN5G N7-NN4 C8-CN4 H8-HN3 - 1137 74 350 363 362 361 # N9-NN2B C8-CN4 N7-NN4 C5-CN5G - 1138 255 348 365 368 369 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 - 1139 364 348 365 368 370 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1140 365 348 365 368 370 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1141 366 348 365 368 370 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1142 256 366 365 368 369 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1143 367 366 365 368 370 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 1144 256 367 365 368 369 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1145 367 367 365 368 370 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 1146 101 345 368 365 348 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B - 1147 271 345 368 365 366 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 - 1148 271 345 368 365 367 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 - 1149 83 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1150 84 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1151 85 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1152 86 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1153 87 345 368 370 371 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1154 118 365 368 370 371 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 - 1155 396 369 368 370 371 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 - 1156 375 368 370 371 372 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 - 1157 375 368 370 371 373 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 - 1158 368 368 370 371 374 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1159 369 368 370 371 374 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1160 370 368 370 371 374 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1161 371 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1162 372 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1163 373 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1164 374 370 371 374 375 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1165 376 372 371 374 375 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B - 1166 376 373 371 374 375 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B - 1167 397 371 374 375 376 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 - 1168 397 371 374 375 377 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 - 1169 95 371 374 375 378 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 - 1170 258 374 375 378 379 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 - 1171 387 374 375 378 380 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 - 1172 75 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1173 76 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1174 77 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1175 78 374 375 378 398 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1176 257 376 375 378 379 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 1177 276 376 375 378 380 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 1178 275 376 375 378 398 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 1179 257 377 375 378 379 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 1180 276 377 375 378 380 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 1181 275 377 375 378 398 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 1182 113 375 378 380 381 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B - 1183 261 379 378 380 381 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B - 1184 114 375 378 398 395 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 - 1185 250 375 378 398 399 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 - 1186 358 375 378 398 400 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 1187 359 375 378 398 400 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON2 - 1188 249 379 378 398 395 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 - 1189 251 379 378 398 399 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 - 1190 252 379 378 398 400 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON2 - 1191 115 380 378 398 395 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1192 116 380 378 398 395 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1193 117 380 378 398 395 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1194 254 380 378 398 399 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 - 1195 360 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1196 361 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1197 362 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1198 363 380 378 398 400 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON2 - 1199 91 381 380 378 398 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 - 1200 270 378 380 381 382 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 - 1201 99 378 380 381 383 # C4'-CN7 O4'-ON6 C1'-CN7B N1-NN2 - 1202 128 378 380 381 395 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 - 1203 390 380 381 383 384 # O4'-ON6 C1'-CN7B N1-NN2 C6-CN3 - 1204 389 380 381 383 388 # O4'-ON6 C1'-CN7B N1-NN2 C2-CN1 - 1205 265 382 381 383 384 # H1'-HN7 C1'-CN7B N1-NN2 C6-CN3 - 1206 264 382 381 383 388 # H1'-HN7 C1'-CN7B N1-NN2 C2-CN1 - 1207 274 380 381 395 396 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 - 1208 274 380 381 395 397 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 - 1209 94 380 381 395 398 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 - 1210 263 382 381 395 396 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 - 1211 263 382 381 395 397 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 - 1212 262 382 381 395 398 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 - 1213 272 383 381 395 396 # N1-NN2 C1'-CN7B C2'-CN8 H2''-HN8 - 1214 272 383 381 395 397 # N1-NN2 C1'-CN7B C2'-CN8 H2'-HN8 - 1215 92 383 381 395 398 # N1-NN2 C1'-CN7B C2'-CN8 C3'-CN7 - 1216 123 384 383 381 395 # C6-CN3 N1-NN2 C1'-CN7B C2'-CN8 - 1217 122 388 383 381 395 # C2-CN1 N1-NN2 C1'-CN7B C2'-CN8 - 1218 105 381 383 384 385 # C1'-CN7B N1-NN2 C6-CN3 H6-HN3 - 1219 104 381 383 384 386 # C1'-CN7B N1-NN2 C6-CN3 C5-CN3 - 1220 103 381 383 388 389 # C1'-CN7B N1-NN2 C2-CN1 O2-ON1C - 1221 102 381 383 388 390 # C1'-CN7B N1-NN2 C2-CN1 N3-NN3 - 1222 356 384 383 388 389 # C6-CN3 N1-NN2 C2-CN1 O2-ON1C - 1223 56 384 383 388 390 # C6-CN3 N1-NN2 C2-CN1 N3-NN3 - 1224 43 385 384 383 388 # H6-HN3 C6-CN3 N1-NN2 C2-CN1 - 1225 55 386 384 383 388 # C5-CN3 C6-CN3 N1-NN2 C2-CN1 - 1226 310 383 384 386 387 # N1-NN2 C6-CN3 C5-CN3 H5-HN3 - 1227 47 383 384 386 391 # N1-NN2 C6-CN3 C5-CN3 C4-CN2 - 1228 246 385 384 386 387 # H6-HN3 C6-CN3 C5-CN3 H5-HN3 - 1229 46 385 384 386 391 # H6-HN3 C6-CN3 C5-CN3 C4-CN2 - 1230 316 384 386 391 390 # C6-CN3 C5-CN3 C4-CN2 N3-NN3 - 1231 303 384 386 391 392 # C6-CN3 C5-CN3 C4-CN2 N4-NN1 - 1232 317 387 386 391 390 # H5-HN3 C5-CN3 C4-CN2 N3-NN3 - 1233 304 387 386 391 392 # H5-HN3 C5-CN3 C4-CN2 N4-NN1 - 1234 309 383 388 390 391 # N1-NN2 C2-CN1 N3-NN3 C4-CN2 - 1235 357 389 388 390 391 # O2-ON1C C2-CN1 N3-NN3 C4-CN2 - 1236 307 388 390 391 392 # C2-CN1 N3-NN3 C4-CN2 N4-NN1 - 1237 45 386 391 390 388 # C5-CN3 C4-CN2 N3-NN3 C2-CN1 - 1238 54 386 391 392 393 # C5-CN3 C4-CN2 N4-NN1 H41-HN1 - 1239 54 386 391 392 394 # C5-CN3 C4-CN2 N4-NN1 H42-HN1 - 1240 318 390 391 392 393 # N3-NN3 C4-CN2 N4-NN1 H41-HN1 - 1241 318 390 391 392 394 # N3-NN3 C4-CN2 N4-NN1 H42-HN1 - 1242 255 381 395 398 399 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 - 1243 364 381 395 398 400 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1244 365 381 395 398 400 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1245 366 381 395 398 400 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON2 - 1246 256 396 395 398 399 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1247 367 396 395 398 400 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 1248 256 397 395 398 399 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1249 367 397 395 398 400 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON2 - 1250 101 378 398 395 381 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B - 1251 271 378 398 395 396 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 - 1252 271 378 398 395 397 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 - 1253 83 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1254 84 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1255 85 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1256 86 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1257 87 378 398 400 401 # C4'-CN7 C3'-CN7 O3'-ON2 P-P2 - 1258 118 395 398 400 401 # C2'-CN8 C3'-CN7 O3'-ON2 P-P2 - 1259 396 399 398 400 401 # H3'-HN7 C3'-CN7 O3'-ON2 P-P2 - 1260 375 398 400 401 402 # C3'-CN7 O3'-ON2 P-P2 O1P-ON3 - 1261 375 398 400 401 403 # C3'-CN7 O3'-ON2 P-P2 O2P-ON3 - 1262 368 398 400 401 404 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1263 369 398 400 401 404 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1264 370 398 400 401 404 # C3'-CN7 O3'-ON2 P-P2 O5'-ON2 - 1265 371 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1266 372 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1267 373 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1268 374 400 401 404 405 # O3'-ON2 P-P2 O5'-ON2 C5'-CN8B - 1269 376 402 401 404 405 # O1P-ON3 P-P2 O5'-ON2 C5'-CN8B - 1270 376 403 401 404 405 # O2P-ON3 P-P2 O5'-ON2 C5'-CN8B - 1271 397 401 404 405 406 # P-P2 O5'-ON2 C5'-CN8B H5'-HN8 - 1272 397 401 404 405 407 # P-P2 O5'-ON2 C5'-CN8B H5''-HN8 - 1273 95 401 404 405 408 # P-P2 O5'-ON2 C5'-CN8B C4'-CN7 - 1274 258 404 405 408 409 # O5'-ON2 C5'-CN8B C4'-CN7 H4'-HN7 - 1275 387 404 405 408 410 # O5'-ON2 C5'-CN8B C4'-CN7 O4'-ON6 - 1276 75 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1277 76 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1278 77 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1279 78 404 405 408 428 # O5'-ON2 C5'-CN8B C4'-CN7 C3'-CN7 - 1280 257 406 405 408 409 # H5'-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 1281 276 406 405 408 410 # H5'-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 1282 275 406 405 408 428 # H5'-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 1283 257 407 405 408 409 # H5''-HN8 C5'-CN8B C4'-CN7 H4'-HN7 - 1284 276 407 405 408 410 # H5''-HN8 C5'-CN8B C4'-CN7 O4'-ON6 - 1285 275 407 405 408 428 # H5''-HN8 C5'-CN8B C4'-CN7 C3'-CN7 - 1286 113 405 408 410 411 # C5'-CN8B C4'-CN7 O4'-ON6 C1'-CN7B - 1287 261 409 408 410 411 # H4'-HN7 C4'-CN7 O4'-ON6 C1'-CN7B - 1288 114 405 408 428 425 # C5'-CN8B C4'-CN7 C3'-CN7 C2'-CN8 - 1289 250 405 408 428 429 # C5'-CN8B C4'-CN7 C3'-CN7 H3'-HN7 - 1290 377 405 408 428 430 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON5 - 1291 378 405 408 428 430 # C5'-CN8B C4'-CN7 C3'-CN7 O3'-ON5 - 1292 249 409 408 428 425 # H4'-HN7 C4'-CN7 C3'-CN7 C2'-CN8 - 1293 251 409 408 428 429 # H4'-HN7 C4'-CN7 C3'-CN7 H3'-HN7 - 1294 253 409 408 428 430 # H4'-HN7 C4'-CN7 C3'-CN7 O3'-ON5 - 1295 115 410 408 428 425 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1296 116 410 408 428 425 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1297 117 410 408 428 425 # O4'-ON6 C4'-CN7 C3'-CN7 C2'-CN8 - 1298 254 410 408 428 429 # O4'-ON6 C4'-CN7 C3'-CN7 H3'-HN7 - 1299 379 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 - 1300 380 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 - 1301 381 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 - 1302 382 410 408 428 430 # O4'-ON6 C4'-CN7 C3'-CN7 O3'-ON5 - 1303 91 411 410 408 428 # C1'-CN7B O4'-ON6 C4'-CN7 C3'-CN7 - 1304 270 408 410 411 412 # C4'-CN7 O4'-ON6 C1'-CN7B H1'-HN7 - 1305 99 408 410 411 413 # C4'-CN7 O4'-ON6 C1'-CN7B N1-NN2 - 1306 128 408 410 411 425 # C4'-CN7 O4'-ON6 C1'-CN7B C2'-CN8 - 1307 390 410 411 413 414 # O4'-ON6 C1'-CN7B N1-NN2 C6-CN3 - 1308 389 410 411 413 418 # O4'-ON6 C1'-CN7B N1-NN2 C2-CN1 - 1309 265 412 411 413 414 # H1'-HN7 C1'-CN7B N1-NN2 C6-CN3 - 1310 264 412 411 413 418 # H1'-HN7 C1'-CN7B N1-NN2 C2-CN1 - 1311 274 410 411 425 426 # O4'-ON6 C1'-CN7B C2'-CN8 H2''-HN8 - 1312 274 410 411 425 427 # O4'-ON6 C1'-CN7B C2'-CN8 H2'-HN8 - 1313 94 410 411 425 428 # O4'-ON6 C1'-CN7B C2'-CN8 C3'-CN7 - 1314 263 412 411 425 426 # H1'-HN7 C1'-CN7B C2'-CN8 H2''-HN8 - 1315 263 412 411 425 427 # H1'-HN7 C1'-CN7B C2'-CN8 H2'-HN8 - 1316 262 412 411 425 428 # H1'-HN7 C1'-CN7B C2'-CN8 C3'-CN7 - 1317 272 413 411 425 426 # N1-NN2 C1'-CN7B C2'-CN8 H2''-HN8 - 1318 272 413 411 425 427 # N1-NN2 C1'-CN7B C2'-CN8 H2'-HN8 - 1319 92 413 411 425 428 # N1-NN2 C1'-CN7B C2'-CN8 C3'-CN7 - 1320 123 414 413 411 425 # C6-CN3 N1-NN2 C1'-CN7B C2'-CN8 - 1321 122 418 413 411 425 # C2-CN1 N1-NN2 C1'-CN7B C2'-CN8 - 1322 105 411 413 414 415 # C1'-CN7B N1-NN2 C6-CN3 H6-HN3 - 1323 104 411 413 414 416 # C1'-CN7B N1-NN2 C6-CN3 C5-CN3 - 1324 103 411 413 418 419 # C1'-CN7B N1-NN2 C2-CN1 O2-ON1C - 1325 102 411 413 418 420 # C1'-CN7B N1-NN2 C2-CN1 N3-NN3 - 1326 356 414 413 418 419 # C6-CN3 N1-NN2 C2-CN1 O2-ON1C - 1327 56 414 413 418 420 # C6-CN3 N1-NN2 C2-CN1 N3-NN3 - 1328 43 415 414 413 418 # H6-HN3 C6-CN3 N1-NN2 C2-CN1 - 1329 55 416 414 413 418 # C5-CN3 C6-CN3 N1-NN2 C2-CN1 - 1330 310 413 414 416 417 # N1-NN2 C6-CN3 C5-CN3 H5-HN3 - 1331 47 413 414 416 421 # N1-NN2 C6-CN3 C5-CN3 C4-CN2 - 1332 246 415 414 416 417 # H6-HN3 C6-CN3 C5-CN3 H5-HN3 - 1333 46 415 414 416 421 # H6-HN3 C6-CN3 C5-CN3 C4-CN2 - 1334 316 414 416 421 420 # C6-CN3 C5-CN3 C4-CN2 N3-NN3 - 1335 303 414 416 421 422 # C6-CN3 C5-CN3 C4-CN2 N4-NN1 - 1336 317 417 416 421 420 # H5-HN3 C5-CN3 C4-CN2 N3-NN3 - 1337 304 417 416 421 422 # H5-HN3 C5-CN3 C4-CN2 N4-NN1 - 1338 309 413 418 420 421 # N1-NN2 C2-CN1 N3-NN3 C4-CN2 - 1339 357 419 418 420 421 # O2-ON1C C2-CN1 N3-NN3 C4-CN2 - 1340 307 418 420 421 422 # C2-CN1 N3-NN3 C4-CN2 N4-NN1 - 1341 45 416 421 420 418 # C5-CN3 C4-CN2 N3-NN3 C2-CN1 - 1342 54 416 421 422 423 # C5-CN3 C4-CN2 N4-NN1 H41-HN1 - 1343 54 416 421 422 424 # C5-CN3 C4-CN2 N4-NN1 H42-HN1 - 1344 318 420 421 422 423 # N3-NN3 C4-CN2 N4-NN1 H41-HN1 - 1345 318 420 421 422 424 # N3-NN3 C4-CN2 N4-NN1 H42-HN1 - 1346 255 411 425 428 429 # C1'-CN7B C2'-CN8 C3'-CN7 H3'-HN7 - 1347 383 411 425 428 430 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON5 - 1348 384 411 425 428 430 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON5 - 1349 385 411 425 428 430 # C1'-CN7B C2'-CN8 C3'-CN7 O3'-ON5 - 1350 256 426 425 428 429 # H2''-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1351 386 426 425 428 430 # H2''-HN8 C2'-CN8 C3'-CN7 O3'-ON5 - 1352 256 427 425 428 429 # H2'-HN8 C2'-CN8 C3'-CN7 H3'-HN7 - 1353 386 427 425 428 430 # H2'-HN8 C2'-CN8 C3'-CN7 O3'-ON5 - 1354 101 408 428 425 411 # C4'-CN7 C3'-CN7 C2'-CN8 C1'-CN7B - 1355 271 408 428 425 426 # C4'-CN7 C3'-CN7 C2'-CN8 H2''-HN8 - 1356 271 408 428 425 427 # C4'-CN7 C3'-CN7 C2'-CN8 H2'-HN8 - 1357 88 408 428 430 431 # C4'-CN7 C3'-CN7 O3'-ON5 H3T-HN5 - 1358 89 408 428 430 431 # C4'-CN7 C3'-CN7 O3'-ON5 H3T-HN5 - 1359 90 408 428 430 431 # C4'-CN7 C3'-CN7 O3'-ON5 H3T-HN5 - 1360 119 425 428 430 431 # C2'-CN8 C3'-CN7 O3'-ON5 H3T-HN5 - 1361 120 425 428 430 431 # C2'-CN8 C3'-CN7 O3'-ON5 H3T-HN5 - 1362 121 425 428 430 431 # C2'-CN8 C3'-CN7 O3'-ON5 H3T-HN5 - 1363 260 429 428 430 431 # H3'-HN7 C3'-CN7 O3'-ON5 H3T-HN5 - -Improper Coeffs - - 1 0.000 0.00 # C HC HC NC2 - 2 90.000 0.00 # CN1 NN2G CN5G ON1 - 3 60.000 0.00 # CN2 NN3 CN3 NN1 - 4 40.000 0.00 # CN2 NN3A CN5 NN1 - 5 40.000 0.00 # CN2 NN3G NN2G NN1 - 6 0.500 0.00 # HR1 NR1 NR2 CPH2 - 7 0.500 0.00 # HR1 NR2 NR1 CPH2 - 8 0.500 0.00 # HR3 CPH1 NR2 CPH1 - 9 0.500 0.00 # HR3 NR2 CPH1 CPH1 - 10 6.000 0.00 # NN1 CN2 HN1 HN1 - 11 0.450 0.00 # NR1 CPH1 CPH2 H - 12 0.450 0.00 # NR1 CPH2 CPH1 H - 13 45.000 0.00 # O CT2 NH2 CC - 14 45.000 0.00 # O NH2 CT2 CC - 15 80.000 0.00 # CN1 X X ON1C - 16 4.000 0.00 # HN1 X X NN1 - 17 45.000 0.00 # NC2 X X C - 18 20.000 0.00 # NH1 X X H - 19 4.000 0.00 # NH2 X X H - 20 120.000 0.00 # O X X C - 21 96.000 0.00 # OC X X CC - -Impropers - - 1 20 17 5 19 18 # C-C CA-CT1 N-NH1 O-O - 2 18 19 17 21 20 # N-NH1 C-C CA-CT1 HN-H - 3 20 39 21 41 40 # C-C CA-CT1 N-NH1 O-O - 4 18 41 39 43 42 # N-NH1 C-C CA-CT1 HN-H - 5 20 50 43 52 51 # C-C CA-CT1 N-NH1 O-O - 6 18 52 50 54 53 # N-NH1 C-C CA-CT1 HN-H - 7 20 70 54 72 71 # C-C CA-CT1 N-NH1 O-O - 8 18 72 70 74 73 # N-NH1 C-C CA-CT1 HN-H - 9 14 79 76 81 80 # CG-CC CB-CT2 ND2-NH2 OD1-O - 10 13 79 81 76 80 # CG-CC ND2-NH2 CB-CT2 OD1-O - 11 19 81 79 83 82 # ND2-NH2 CG-CC HD22-H HD21-H - 12 19 81 79 82 83 # ND2-NH2 CG-CC HD21-H HD22-H - 13 20 84 74 86 85 # C-C CA-CT1 N-NH1 O-O - 14 18 86 84 88 87 # N-NH1 C-C CA-CT1 HN-H - 15 20 95 88 97 96 # C-C CA-CT1 N-NH1 O-O - 16 18 97 95 99 98 # N-NH1 C-C CA-CT2 HN-H - 17 20 102 99 104 103 # C-C CA-CT2 N-NH1 O-O - 18 18 104 102 106 105 # N-NH1 C-C CA-CT1 HN-H - 19 20 124 106 126 125 # C-C CA-CT1 N-NH1 O-O - 20 18 126 124 128 127 # N-NH1 C-C CA-CT1 HN-H - 21 21 136 133 138 137 # CD-CC CG-CT2 OE2-OC OE1-OC - 22 20 139 128 141 140 # C-C CA-CT1 N-NH1 O-O - 23 18 141 139 143 142 # N-NH1 C-C CA-CT2 HN-H - 24 20 146 143 148 147 # C-C CA-CT2 N-NH1 O-O - 25 18 148 146 150 149 # N-NH1 C-C CA-CT1 HN-H - 26 11 155 157 158 156 # ND1-NR1 CG-CPH1 CE1-CPH2 HD1-H - 27 12 155 158 157 156 # ND1-NR1 CE1-CPH2 CG-CPH1 HD1-H - 28 7 158 155 160 159 # CE1-CPH2 ND1-NR1 NE2-NR2 HE1-HR1 - 29 6 158 160 155 159 # CE1-CPH2 NE2-NR2 ND1-NR1 HE1-HR1 - 30 9 161 157 160 162 # CD2-CPH1 CG-CPH1 NE2-NR2 HD2-HR3 - 31 8 161 160 157 162 # CD2-CPH1 NE2-NR2 CG-CPH1 HD2-HR3 - 32 20 163 150 165 164 # C-C CA-CT1 N-NH1 O-O - 33 18 165 163 167 166 # N-NH1 C-C CA-CT1 HN-H - 34 20 182 167 184 183 # C-C CA-CT1 N-NH1 O-O - 35 18 184 182 186 185 # N-NH1 C-C CA-CT1 HN-H - 36 20 192 186 194 193 # C-C CA-CT1 N-NH1 O-O - 37 18 194 192 196 195 # N-NH1 C-C CA-CT1 HN-H - 38 17 209 210 213 207 # CZ-C NH1-NC2 NH2-NC2 NE-NC2 - 39 1 210 211 212 209 # NH1-NC2 HH11-HC HH12-HC CZ-C - 40 1 213 214 215 209 # NH2-NC2 HH21-HC HH22-HC CZ-C - 41 20 216 196 218 217 # C-C CA-CT1 N-NH1 O-O - 42 18 218 216 220 219 # N-NH1 C-C CA-CT1 HN-H - 43 14 225 222 227 226 # CG-CC CB-CT2 ND2-NH2 OD1-O - 44 13 225 227 222 226 # CG-CC ND2-NH2 CB-CT2 OD1-O - 45 19 227 225 229 228 # ND2-NH2 CG-CC HD22-H HD21-H - 46 19 227 225 228 229 # ND2-NH2 CG-CC HD21-H HD22-H - 47 20 230 220 232 231 # C-C CA-CT1 N-NH1 O-O - 48 18 232 230 234 233 # N-NH1 C-C CA-CT1 HN-H - 49 20 241 234 243 242 # C-C CA-CT1 N-NH1 O-O - 50 18 243 241 245 244 # N-NH1 C-C CA-CT1 HN-H - 51 17 258 259 262 256 # CZ-C NH1-NC2 NH2-NC2 NE-NC2 - 52 1 259 260 261 258 # NH1-NC2 HH11-HC HH12-HC CZ-C - 53 1 262 263 264 258 # NH2-NC2 HH21-HC HH22-HC CZ-C - 54 20 265 245 267 266 # C-C CA-CT1 N-NH1 O-O - 55 18 267 265 269 268 # N-NH1 C-C CA-CT1 HN-H - 56 21 275 269 277 276 # C-CC CA-CT1 OT2-OC OT1-OC - 57 4 298 293 289 299 # C6-CN2 N1-NN3A C5-CN5 N6-NN1 - 58 10 299 298 300 301 # N6-NN1 C6-CN2 H61-HN1 H62-HN1 - 59 15 325 320 327 326 # C2-CN1 N1-NN2 N3-NN3 O2-ON1C - 60 3 328 327 323 329 # C4-CN2 N3-NN3 C5-CN3 N4-NN1 - 61 10 329 328 330 331 # N4-NN1 C4-CN2 H41-HN1 H42-HN1 - 62 16 352 353 356 354 # N2-NN1 H21-HN1 C2-CN2 H22-HN1 - 63 5 356 355 357 352 # C2-CN2 N3-NN3G N1-NN2G N2-NN1 - 64 2 359 357 361 360 # C6-CN1 N1-NN2G C5-CN5G O6-ON1 - 65 15 388 383 390 389 # C2-CN1 N1-NN2 N3-NN3 O2-ON1C - 66 3 391 390 386 392 # C4-CN2 N3-NN3 C5-CN3 N4-NN1 - 67 10 392 391 393 394 # N4-NN1 C4-CN2 H41-HN1 H42-HN1 - 68 15 418 413 420 419 # C2-CN1 N1-NN2 N3-NN3 O2-ON1C - 69 3 421 420 416 422 # C4-CN2 N3-NN3 C5-CN3 N4-NN1 - 70 10 422 421 423 424 # N4-NN1 C4-CN2 H41-HN1 H42-HN1 - -CMAP - - 1 1 17 19 21 39 41 # C-C N-NH1 CA-CT1 C-C N-NH1 - 2 1 39 41 43 50 52 # C-C N-NH1 CA-CT1 C-C N-NH1 - 3 1 50 52 54 70 72 # C-C N-NH1 CA-CT1 C-C N-NH1 - 4 1 70 72 74 84 86 # C-C N-NH1 CA-CT1 C-C N-NH1 - 5 1 84 86 88 95 97 # C-C N-NH1 CA-CT1 C-C N-NH1 - 6 2 95 97 99 102 104 # C-C N-NH1 CA-CT2 C-C N-NH1 - 7 1 102 104 106 124 126 # C-C N-NH1 CA-CT1 C-C N-NH1 - 8 1 124 126 128 139 141 # C-C N-NH1 CA-CT1 C-C N-NH1 - 9 2 139 141 143 146 148 # C-C N-NH1 CA-CT2 C-C N-NH1 - 10 1 146 148 150 163 165 # C-C N-NH1 CA-CT1 C-C N-NH1 - 11 1 163 165 167 182 184 # C-C N-NH1 CA-CT1 C-C N-NH1 - 12 1 182 184 186 192 194 # C-C N-NH1 CA-CT1 C-C N-NH1 - 13 1 192 194 196 216 218 # C-C N-NH1 CA-CT1 C-C N-NH1 - 14 1 216 218 220 230 232 # C-C N-NH1 CA-CT1 C-C N-NH1 - 15 1 230 232 234 241 243 # C-C N-NH1 CA-CT1 C-C N-NH1 - 16 1 241 243 245 265 267 # C-C N-NH1 CA-CT1 C-C N-NH1 diff --git a/examples/charmm/1hvn/step4.0_minimization.inp b/examples/charmm/1hvn/step4.0_minimization.inp deleted file mode 100644 index fdc1c10416..0000000000 --- a/examples/charmm/1hvn/step4.0_minimization.inp +++ /dev/null @@ -1,45 +0,0 @@ -echo screen -variable dcdfreq index 50 -variable outputname index step4.0_minimization - -units real -boundary p p p - -newton off -pair_style lj/charmmfsw/coul/long 10 12 -pair_modify mix arithmetic -kspace_style pppm 1e-6 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmmfsw -special_bonds charmm -improper_style harmonic -timestep 1 - -fix cmap all cmap charmmff.cmap -fix_modify cmap energy yes -read_data step3_input.data fix cmap crossterm CMAP - -neighbor 2 bin -neigh_modify delay 5 every 1 - -velocity all create 303.15 73706 dist gaussian -include restraints/constraint_angletype - -fix 1 all nvt temp 303.15 303.15 100.0 - -shell sed -e "s/\$bb/1.0/g" -e "s/\$sc/0.1/g" step3_input.col > restraints/${outputname}.col -fix restraint all colvars restraints/${outputname}.col output ${outputname} - -thermo ${dcdfreq} -thermo_style custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol -dump 1 all dcd ${dcdfreq} ${outputname}.dcd -dump_modify 1 unwrap yes - -min_style cg -minimize 0.0 1.0e-8 10000 20000 - -write_dump all custom ${outputname}.dump id type x y z vx vy vz ix iy iz -write_data ${outputname}.data diff --git a/examples/charmm/1hvn/step4.1_equilibration.inp b/examples/charmm/1hvn/step4.1_equilibration.inp deleted file mode 100644 index b04dd15396..0000000000 --- a/examples/charmm/1hvn/step4.1_equilibration.inp +++ /dev/null @@ -1,50 +0,0 @@ -echo screen -variable dcdfreq index 2500 -variable outputname index step4.1_equilibration -variable inputname index step4.0_minimization - -units real -boundary p p p - -newton off -pair_style lj/charmmfsw/coul/long 10 12 -pair_modify mix arithmetic -kspace_style pppm 1e-6 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmmfsw -special_bonds charmm -improper_style harmonic -timestep 1 - -fix cmap all cmap charmmff.cmap -fix_modify cmap energy yes -read_data step3_input.data fix cmap crossterm CMAP - -variable laststep file ${inputname}.dump -next laststep -read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native - -neighbor 2 bin -neigh_modify delay 5 every 1 - -include restraints/constraint_angletype -fix 1 all shake 1e-6 500 ${dcdfreq} m 1.008 a ${constraint_angletype} - -fix 2 all nvt temp 303.15 303.15 100.0 - -shell sed -e "s/\$bb/1.0/g" -e "s/\$sc/0.1/g" step3_input.col > restraints/${outputname}.col -fix restraint all colvars restraints/${outputname}.col output ${outputname} - -thermo ${dcdfreq} -thermo_style custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol -dump 1 all dcd ${dcdfreq} ${outputname}.dcd -dump_modify 1 unwrap yes - -reset_timestep 0 -run 25000 -write_dump all custom ${outputname}.dump id type x y z vx vy vz ix iy iz -write_data ${outputname}.data - diff --git a/examples/charmm/1hvn/step5_production.inp b/examples/charmm/1hvn/step5_production.inp deleted file mode 100644 index 5951c3052a..0000000000 --- a/examples/charmm/1hvn/step5_production.inp +++ /dev/null @@ -1,46 +0,0 @@ -echo screen -variable dcdfreq index 5000 -variable outputname index step5_production -variable inputname index step4.1_equilibration - -units real -boundary p p p - -newton off -pair_style lj/charmmfsw/coul/long 10 12 -pair_modify mix arithmetic -kspace_style pppm 1e-6 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmmfsw -special_bonds charmm -improper_style harmonic -timestep 2 - -fix cmap all cmap charmmff.cmap -fix_modify cmap energy yes -read_data step3_input.data fix cmap crossterm CMAP - -variable laststep file ${inputname}.dump -next laststep -read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native - -neighbor 2 bin -neigh_modify delay 5 every 1 - -include restraints/constraint_angletype -fix 1 all shake 1e-6 500 0 m 1.008 a ${constraint_angletype} -fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 - -thermo ${dcdfreq} -thermo_style custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol -dump 1 all dcd ${dcdfreq} ${outputname}.dcd -dump_modify 1 unwrap yes -dump 2 all custom ${dcdfreq} ${outputname}.dump id type x y z vx vy vz ix iy iz -dump_modify 2 append no - -reset_timestep 0 -run 50000 -write_data ${outputname}.data From 3454e1fce5b6c5a2e4b6b44c0421d3571d39edc2 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 13 Feb 2024 00:45:08 -0500 Subject: [PATCH 005/332] update pod --- src/KOKKOS/pair_pod_kokkos.cpp | 1785 ++++++++++++ src/KOKKOS/pair_pod_kokkos.h | 231 ++ src/ML-POD/compute_pod_atom.cpp | 274 ++ src/ML-POD/compute_pod_atom.h | 61 + src/ML-POD/compute_pod_global.cpp | 279 ++ src/ML-POD/compute_pod_global.h | 60 + src/ML-POD/compute_pod_local.cpp | 276 ++ src/ML-POD/compute_pod_local.h | 60 + src/ML-POD/compute_podd_atom.cpp | 275 ++ src/ML-POD/compute_podd_atom.h | 61 + src/ML-POD/eapod.cpp | 4201 +++++++++++++++++++++++++++++ src/ML-POD/eapod.h | 225 ++ src/ML-POD/fitpod_command.cpp | 1219 ++++++--- src/ML-POD/fitpod_command.h | 127 +- src/ML-POD/mlpod.cpp | 3714 ------------------------- src/ML-POD/mlpod.h | 308 --- src/ML-POD/pair_pod.cpp | 1649 +++++++++-- src/ML-POD/pair_pod.h | 134 +- 18 files changed, 10261 insertions(+), 4678 deletions(-) create mode 100644 src/KOKKOS/pair_pod_kokkos.cpp create mode 100644 src/KOKKOS/pair_pod_kokkos.h create mode 100644 src/ML-POD/compute_pod_atom.cpp create mode 100644 src/ML-POD/compute_pod_atom.h create mode 100644 src/ML-POD/compute_pod_global.cpp create mode 100644 src/ML-POD/compute_pod_global.h create mode 100644 src/ML-POD/compute_pod_local.cpp create mode 100644 src/ML-POD/compute_pod_local.h create mode 100644 src/ML-POD/compute_podd_atom.cpp create mode 100644 src/ML-POD/compute_podd_atom.h create mode 100644 src/ML-POD/eapod.cpp create mode 100644 src/ML-POD/eapod.h delete mode 100644 src/ML-POD/mlpod.cpp delete mode 100644 src/ML-POD/mlpod.h diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp new file mode 100644 index 0000000000..31962f6a2f --- /dev/null +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -0,0 +1,1785 @@ +// clang-format off +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + aE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include "eapod.h" +#include "pair_pod_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neighbor_kokkos.h" +#include "neigh_request.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace MathConst; +using MathSpecial::powint; + +enum{FS,FS_SHIFTEDSCALED}; + +/* ---------------------------------------------------------------------- */ + +template +PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) +{ + respa_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + ni = 0; + nimax = 0; + nij = 0; + nijmax = 0; + atomBlockSize = 2048; + nAtomBlocks = 0; + timing = 1; + for (int i=0; i<100; i++) comptime[i] = 0; + + host_flag = (execution_space == Host); +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +template +PairPODKokkos::~PairPODKokkos() +{ + if (timing == 1) { + printf("\n begin timing \n"); + for (int i=0; i<10; i++) printf("%g ", comptime[i]); + printf("\n"); + for (int i=10; i<20; i++) printf("%g ", comptime[i]); + printf("\n"); + for (int i=20; i<30; i++) printf("%g ", comptime[i]); + printf("\n end timing \n"); + } + + if (copymode) return; + + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairPODKokkos::init_style() +{ + if (host_flag) { + if (lmp->kokkos->nthreads > 1) + error->all(FLERR,"Pair style pod/kk can currently only run on a single " + "CPU thread"); + + PairPOD::init_style(); + return; + } + + if (atom->tag_enable == 0) error->all(FLERR, "Pair style POD requires atom IDs"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style POD requires newton pair on"); + + // neighbor list request for KOKKOS + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->add_request(this, NeighConst::REQ_FULL); + request->set_kokkos_host(std::is_same_v && + !std::is_same_v); + request->set_kokkos_device(std::is_same_v); + if (neighflag == FULL) + error->all(FLERR,"Must use half neighbor list style with pair pace/kk"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairPODKokkos::init_one(int i, int j) +{ + double cutone = PairPOD::init_one(i,j); + + k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; + k_cutsq.template modify(); + + return cutone; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairPODKokkos::coeff(int narg, char **arg) +{ + if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); + + PairPOD::coeff(narg,arg); // create a PairPOD object + + copy_from_pod_class(PairPOD::fastpodptr); // copy parameters and arrays from pod class + + int n = atom->ntypes + 1; + MemKK::realloc_kokkos(d_map, "pair_pod:map", n); + + MemKK::realloc_kokkos(k_cutsq, "pair_pod:cutsq", n, n); + d_cutsq = k_cutsq.template view(); + + MemKK::realloc_kokkos(k_scale, "pair_pod:scale", n, n); + d_scale = k_scale.template view(); + + // Set up element lists + + auto h_map = Kokkos::create_mirror_view(d_map); + + for (int i = 1; i <= atom->ntypes; i++) + h_map(i) = map[i]; + + Kokkos::deep_copy(d_map,h_map); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairPODKokkos::allocate() +{ + PairPOD::allocate(); +} + +template +struct FindMaxNumNeighs { + typedef DeviceType device_type; + NeighListKokkos k_list; + + FindMaxNumNeighs(NeighListKokkos* nl): k_list(*nl) {} + ~FindMaxNumNeighs() {k_list.copymode = 1;} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& ii, int& max_neighs) const { + const int i = k_list.d_ilist[ii]; + const int num_neighs = k_list.d_numneigh[i]; + if (max_neighs +void PairPODKokkos::compute(int eflag_in, int vflag_in) +{ +// if (host_flag) { +// atomKK->sync(Host,X_MASK|TYPE_MASK); +// PairPOD::compute(eflag_in,vflag_in); +// atomKK->modified(Host,F_MASK); +// return; +// } + + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + copymode = 1; + int newton_pair = force->newton_pair; + if (newton_pair == false) + error->all(FLERR,"PairPODKokkos requires 'newton on'"); + + atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + //k_cutsq.template sync(); + + maxneigh = 0; + if (host_flag) { + inum = list->inum; + d_numneigh = typename ArrayTypes::t_int_1d("pair_pod:numneigh",inum); + for (int i=0; inumneigh[i]; + d_ilist = typename ArrayTypes::t_int_1d("pair_pod:ilist",inum); + for (int i=0; iilist[i]; + + int maxn = 0; + for (int i=0; inumneigh[i]) maxn = list->numneigh[i]; + MemoryKokkos::realloc_kokkos(d_neighbors,"neighlist:neighbors",inum,maxn); + for (int i=0; iilist[i]; + int m = list->numneigh[gi]; + if (maxneighfirstneigh[gi][l]; + } + } + } + else { + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + inum = list->inum; + int maxneighs; + Kokkos::parallel_reduce("PairPODKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Max(maxneighs)); + maxneigh = maxneighs; + } + + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + // determine the number of atom blocks and divide atoms into blocks + nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); + if (nAtomBlocks > 100) nAtomBlocks = 100; + divideInterval(atomBlocks, inum, nAtomBlocks); + + int nmax = 0; + for (int block=0; block(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + // obtain the neighbors within rcut + NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + + // compute atomic energy and force for the current atom block + begin = std::chrono::high_resolution_clock::now(); + blockatomenergyforce(ni, nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; + + // tally atomic energy to global energy + tallyenergy(gi1, ni); + + // tally atomic force to global force + tallyforce(nij); + + // tally atomic stress + if (vflag) { + tallystress(nij); + } + //savedatafordebugging(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + atomKK->modified(execution_space,F_MASK); + + copymode = 0; +} + +template +void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) +{ + nelements = podptr->nelements; // number of elements + onebody = podptr->onebody; // one-body descriptors + besseldegree = podptr->besseldegree; // degree of Bessel functions + inversedegree = podptr->inversedegree; // degree of inverse functions + nbesselpars = podptr->nbesselpars; // number of Bessel parameters + nCoeffPerElement = podptr->nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + ns = podptr->ns; // number of snapshots for radial basis functions + nl1 = podptr->nl1; // number of one-body descriptors + nl2 = podptr->nl2; // number of two-body descriptors + nl3 = podptr->nl3; // number of three-body descriptors + nl4 = podptr->nl4; // number of four-body descriptors + nl23 = podptr->nl23; // number of two-body x three-body descriptors + nl33 = podptr->nl33; // number of three-body x three-body descriptors + nl34 = podptr->nl34; // number of three-body x four-body descriptors + nl44 = podptr->nl44; // number of four-body x four-body descriptors + n23 = podptr->n23; + n32 = podptr->n32; + nl = podptr->nl; // number of local descriptors + nrbf2 = podptr->nrbf2; + nrbf3 = podptr->nrbf3; + nrbf4 = podptr->nrbf4; + nrbfmax = podptr->nrbfmax; // number of radial basis functions + nabf3 = podptr->nabf3; // number of three-body angular basis functions + nabf4 = podptr->nabf4; // number of four-body angular basis functions + K3 = podptr->K3; // number of three-body monomials + K4 = podptr->K4; // number of four-body monomials + Q4 = podptr->Q4; // number of four-body monomial coefficients + nClusters = podptr->nClusters; // number of environment clusters + nComponents = podptr->nComponents; // number of principal components + Mdesc = podptr->Mdesc; // number of base descriptors + + rin = podptr->rin; + rcut = podptr->rcut; + rmax = rcut - rin; + + MemKK::realloc_kokkos(besselparams, "pair_pod:besselparams", 3); + auto h_besselparams = Kokkos::create_mirror_view(besselparams); + h_besselparams[0] = podptr->besselparams[0]; + h_besselparams[1] = podptr->besselparams[1]; + h_besselparams[2] = podptr->besselparams[2]; + Kokkos::deep_copy(besselparams, h_besselparams); + + MemKK::realloc_kokkos(elemindex, "pair_pod:elemindex", nelements*nelements); + auto h_elemindex = Kokkos::create_mirror_view(elemindex); + for (int i=0; ielemindex[i]; + Kokkos::deep_copy(elemindex, h_elemindex); + + MemKK::realloc_kokkos(Phi, "pair_pod:Phi", ns*ns); + auto h_Phi = Kokkos::create_mirror_view(Phi); + for (int i=0; iPhi[i]; + Kokkos::deep_copy(Phi, h_Phi); + + MemKK::realloc_kokkos(coefficients, "pair_pod:coefficients", nCoeffPerElement * nelements); + auto h_coefficients = Kokkos::create_mirror_view(coefficients); + for (int i=0; icoeff[i]; + Kokkos::deep_copy(coefficients, h_coefficients); + + if (nClusters > 1) { + MemKK::realloc_kokkos(Proj, "pair_pod:Proj", Mdesc * nComponents * nelements); + auto h_Proj = Kokkos::create_mirror_view(Proj); + for (int i=0; iProj[i]; + Kokkos::deep_copy(Proj, h_Proj); + + MemKK::realloc_kokkos(Centroids, "pair_pod:Centroids", nClusters * nComponents * nelements); + auto h_Centroids = Kokkos::create_mirror_view(Centroids); + for (int i=0; iCentroids[i]; + Kokkos::deep_copy(Centroids, h_Centroids); + } + + MemKK::realloc_kokkos(pn3, "pair_pod:pn3", nabf3+1); // array stores the number of monomials for each degree + MemKK::realloc_kokkos(pq3, "pair_pod:pq3", K3*2); // array needed for the recursive computation of the angular basis functions + MemKK::realloc_kokkos(pc3, "pair_pod:pc3", K3); // array needed for the computation of the three-body descriptors + MemKK::realloc_kokkos(pa4, "pair_pod:pa4", nabf4+1); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + MemKK::realloc_kokkos(pb4, "pair_pod:pb4", Q4*3); // array stores the indices of the monomials needed for the computation of the angular basis functions + MemKK::realloc_kokkos(pc4, "pair_pod:pc4", Q4); // array of monomial coefficients needed for the computation of the four-body descriptors + + auto h_pn3 = Kokkos::create_mirror_view(pn3); + for (int i=0; ipn3[i]; + Kokkos::deep_copy(pn3, h_pn3); + + auto h_pq3 = Kokkos::create_mirror_view(pq3); + for (int i = 0; i < K3*2; i++) h_pq3[i] = podptr->pq3[i]; + Kokkos::deep_copy(pq3, h_pq3); + + auto h_pc3 = Kokkos::create_mirror_view(pc3); + for (int i = 0; i < K3; i++) h_pc3[i] = podptr->pc3[i]; + Kokkos::deep_copy(pc3, h_pc3); + + auto h_pa4 = Kokkos::create_mirror_view(pa4); + for (int i = 0; i < nabf4+1; i++) h_pa4[i] = podptr->pa4[i]; + Kokkos::deep_copy(pa4, h_pa4); + + auto h_pb4 = Kokkos::create_mirror_view(pb4); + for (int i = 0; i < Q4*3; i++) h_pb4[i] = podptr->pb4[i]; + Kokkos::deep_copy(pb4, h_pb4); + + auto h_pc4 = Kokkos::create_mirror_view(pc4); + for (int i = 0; i < Q4; i++) h_pc4[i] = podptr->pc4[i]; + Kokkos::deep_copy(pc4, h_pc4); + + MemKK::realloc_kokkos(ind23, "pair_pod:ind23", n23); + MemKK::realloc_kokkos(ind32, "pair_pod:ind32", n32); + MemKK::realloc_kokkos(ind33l, "pair_pod:ind33l", nl33); + MemKK::realloc_kokkos(ind33r, "pair_pod:ind33r", nl33); + MemKK::realloc_kokkos(ind34l, "pair_pod:ind34l", nl34); + MemKK::realloc_kokkos(ind34r, "pair_pod:ind34r", nl34); + MemKK::realloc_kokkos(ind44l, "pair_pod:ind44l", nl44); + MemKK::realloc_kokkos(ind44r, "pair_pod:ind44r", nl44); + + auto h_ind23 = Kokkos::create_mirror_view(ind23); + for (int i = 0; i < n23; i++) h_ind23[i] = podptr->ind23[i]; + Kokkos::deep_copy(ind23, h_ind23); + + auto h_ind32 = Kokkos::create_mirror_view(ind32); + for (int i = 0; i < n32; i++) h_ind32[i] = podptr->ind32[i]; + Kokkos::deep_copy(ind32, h_ind32); + + auto h_ind33l = Kokkos::create_mirror_view(ind33l); + for (int i = 0; i < nl33; i++) h_ind33l[i] = podptr->ind33l[i]; + Kokkos::deep_copy(ind33l, h_ind33l); + + auto h_ind33r = Kokkos::create_mirror_view(ind33r); + for (int i = 0; i < nl33; i++) h_ind33r[i] = podptr->ind33r[i]; + Kokkos::deep_copy(ind33r, h_ind33r); + + auto h_ind34l = Kokkos::create_mirror_view(ind34l); + for (int i = 0; i < nl34; i++) h_ind34l[i] = podptr->ind34l[i]; + Kokkos::deep_copy(ind34l, h_ind34l); + + auto h_ind34r = Kokkos::create_mirror_view(ind34r); + for (int i = 0; i < nl34; i++) h_ind34r[i] = podptr->ind34r[i]; + Kokkos::deep_copy(ind34r, h_ind34r); + + auto h_ind44l = Kokkos::create_mirror_view(ind44l); + for (int i = 0; i < nl44; i++) h_ind44l[i] = podptr->ind44l[i]; + Kokkos::deep_copy(ind44l, h_ind44l); + + auto h_ind44r = Kokkos::create_mirror_view(ind44r); + for (int i = 0; i < nl44; i++) h_ind44r[i] = podptr->ind44r[i]; + Kokkos::deep_copy(ind44r, h_ind44r); +} + +template +void PairPODKokkos::divideInterval(int *intervals, int N, int M) +{ + int intervalSize = N / M; // Basic size of each interval + int remainder = N % M; // Remainder to distribute + intervals[0] = 1; // Start of the first interval + for (int i = 1; i <= M; i++) { + intervals[i] = intervals[i - 1] + intervalSize + (remainder > 0 ? 1 : 0); + if (remainder > 0) { + remainder--; + } + } +} + +template +int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) +{ + if (intervalSize <= 0) { + printf("Interval size must be a positive integer.\n"); + return -1; + } + + int M = N / intervalSize; + if (N % intervalSize != 0) { + M++; // Add an additional interval to cover the remainder + } + + return M; +} + +template +void PairPODKokkos::grow_atoms(int Ni) +{ + if (Ni > nimax) { + nimax = Ni; + MemKK::realloc_kokkos(numij, "pair_pod:numij", nimax+1); + MemKK::realloc_kokkos(ei, "pair_pod:ei", nimax); + MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); + int n = nimax * nelements * K3 * nrbfmax; + if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; + MemKK::realloc_kokkos(sumU, "pair_pod:sumU", n); + MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); + + Kokkos::deep_copy(numij, 0); + } +} + +template +void PairPODKokkos::grow_pairs(int Nij) +{ + if (Nij > nijmax) { + nijmax = Nij; + MemKK::realloc_kokkos(rij, "pair_pod:r_ij", 3 * nijmax); + MemKK::realloc_kokkos(fij, "pair_pod:f_ij", 3 * nijmax); + MemKK::realloc_kokkos(idxi, "pair_pod:idxi", nijmax); + MemKK::realloc_kokkos(ai, "pair_pod:ai", nijmax); + MemKK::realloc_kokkos(aj, "pair_pod:aj", nijmax); + MemKK::realloc_kokkos(ti, "pair_pod:ti", nijmax); + MemKK::realloc_kokkos(tj, "pair_pod:tj", nijmax); + MemKK::realloc_kokkos(rbf, "pair_pod:rbf", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfx, "pair_pod:rbfx", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfy, "pair_pod:rbfy", nijmax * nrbfmax); + MemKK::realloc_kokkos(rbfz, "pair_pod:rbfz", nijmax * nrbfmax); + int kmax = (K3 > ns) ? K3 : ns; + MemKK::realloc_kokkos(abf, "pair_pod:abf", nijmax * kmax); + MemKK::realloc_kokkos(abfx, "pair_pod:abfx", nijmax * kmax); + MemKK::realloc_kokkos(abfy, "pair_pod:abfy", nijmax * kmax); + MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); + MemKK::realloc_kokkos(bdd, "pair_pod:bdd", 3 * nijmax * Mdesc); + } +} + +template +int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, int gi1, int Ni) +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + auto l_ilist = d_ilist; + auto l_x = x; + auto l_numneigh = d_numneigh; + auto l_neighbors = d_neighbors; + + // compute number of pairs for each atom i + Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { + int i = team.league_rank(); + int gi = l_ilist(gi1 + i); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int jnum = l_numneigh(gi); + int ncount = 0; + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,jnum), + [&] (const int jj, int& count) { + int j = l_neighbors(gi,jj); + j &= NEIGHMASK; + double delx = xi0 - l_x(j,0); + double dely = xi1 - l_x(j,1); + double delz = xi2 - l_x(j,2); + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq < l_rcutsq) count++; + },ncount); + + l_numij(i+1) = ncount; + }); + + // accumalative sum + Kokkos::parallel_scan("InclusivePrefixSum", Ni + 1, KOKKOS_LAMBDA(int i, int& update, const bool final) { + if (i > 0) { + update += l_numij(i); + if (final) { + l_numij(i) = update; + } + } + }); + + int total_neighbors = 0; + Kokkos::deep_copy(Kokkos::View(&total_neighbors), Kokkos::subview(l_numij, Ni)); + + return total_neighbors; +} + +template +void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, + t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni) +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + auto l_ilist = d_ilist; + auto l_x = x; + auto l_numneigh = d_numneigh; + auto l_neighbors = d_neighbors; + auto l_map = d_map; + auto l_type = type; + + Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { + int i = team.league_rank(); + int gi = l_ilist(gi1 + i); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int itype = l_map(l_type(gi)) + 1; //map[atomtypes[gi]] + 1; + l_typeai(i) = itype; + int jnum = l_numneigh(gi); + int nij0 = l_numij(i); + Kokkos::parallel_scan(Kokkos::TeamThreadRange(team,jnum), + [&] (const int jj, int& offset, bool final) { + int gj = l_neighbors(gi,jj); + gj &= NEIGHMASK; + double delx = l_x(gj,0) - xi0; + double dely = l_x(gj,1) - xi1; + double delz = l_x(gj,2) - xi2; + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq >= l_rcutsq) return; + if (final) { + int nij1 = nij0 + offset; + l_rij(nij1 * 3 + 0) = delx; + l_rij(nij1 * 3 + 1) = dely; + l_rij(nij1 * 3 + 2) = delz; + l_idxi(nij1) = i; + l_ai(nij1) = gi; + l_aj(nij1) = gj; + l_ti(nij1) = itype; + l_tj(nij1) = l_map(l_type(gj)) + 1; //map[atomtypes[gj)) + 1; + } + offset++; + }); + }); +} + +template +void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) +{ + Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { + double xij1 = l_rij(0+3*n); + double xij2 = l_rij(1+3*n); + double xij3 = l_rij(2+3*n); + + double dij = sqrt(xij1*xij1 + xij2*xij2 + xij3*xij3); + double dr1 = xij1/dij; + double dr2 = xij2/dij; + double dr3 = xij3/dij; + + double r = dij - l_rin; + double y = r/l_rmax; + double y2 = y*y; + + double y3 = 1.0 - y2*y; + double y4 = y3*y3 + 1e-6; + double y5 = sqrt(y4); + double y6 = exp(-1.0/y5); + double y7 = y4*sqrt(y4); + + // Calculate the final cutoff function as y6/exp(-1) + double fcut = y6/exp(-1.0); + + // Calculate the derivative of the final cutoff function + double dfcut = ((3.0/(l_rmax*exp(-1.0)))*(y2)*y6*(y*y2 - 1.0))/y7; + + // Calculate fcut/r, fcut/r^2, and dfcut/r + double f1 = fcut/r; + double f2 = f1/r; + double df1 = dfcut/r; + + double alpha = l_besselparams(0); + double t1 = (1.0-exp(-alpha)); + double t2 = exp(-alpha*r/l_rmax); + double x0 = (1.0 - t2)/t1; + double dx0 = (alpha/l_rmax)*t2/t1; + + alpha = l_besselparams(1); + t1 = (1.0-exp(-alpha)); + t2 = exp(-alpha*r/l_rmax); + double x1 = (1.0 - t2)/t1; + double dx1 = (alpha/l_rmax)*t2/t1; + + alpha = l_besselparams(2); + t1 = (1.0-exp(-alpha)); + t2 = exp(-alpha*r/l_rmax); + double x2 = (1.0 - t2)/t1; + double dx2 = (alpha/l_rmax)*t2/t1; + + for (int i=0; i +void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2) +{ + Kokkos::parallel_for("MatrixMultiply", r1 * c2, KOKKOS_LAMBDA(int idx) { + int j = idx / r1; // Calculate column index + int i = idx % r1; // Calculate row index + double sum = 0.0; + for (int k = 0; k < c1; ++k) { + sum += a(i + r1*k) * b(k + c1*j); // Manually calculate the 1D index + } + c(i + r1*j) = sum; // Manually calculate the 1D index for c + }); +} + +template +void PairPODKokkos::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N) +{ + Kokkos::parallel_for("AngularBasis", N, KOKKOS_LAMBDA(int j) { + double x = l_rij(j*3 + 0); + double y = l_rij(j*3 + 1); + double z = l_rij(j*3 + 2); + + double xx = x*x; + double yy = y*y; + double zz = z*z; + double xy = x*y; + double xz = x*z; + double yz = y*z; + + double dij = sqrt(xx + yy + zz); + const double u = x / dij; + const double v = y / dij; + const double w = z / dij; + + double dij3 = dij * dij * dij; + const double dudx = (yy + zz) / dij3; + const double dudy = -xy / dij3; + const double dudz = -xz / dij3; + + const double dvdx = -xy / dij3; + const double dvdy = (xx + zz) / dij3; + const double dvdz = -yz / dij3; + + const double dwdx = -xz / dij3; + const double dwdy = -yz / dij3; + const double dwdz = (xx + yy) / dij3; + + int idxa = j; + l_abf(idxa) = 1.0; + l_abfx(idxa) = 0.0; + l_abfy(idxa) = 0.0; + l_abfz(idxa) = 0.0; + + // Loop over all angular basis functions + for (int n=1; n +void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf3 * l_K3 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) { + int k = idx % l_K3; + int temp = idx / l_K3; + int m = temp % l_nrbf3; + int i = temp / l_nrbf3; + int kmi = k + l_K3*m + l_K3*l_nrbf3*i; + + int start = l_numij(i); + int nj = l_numij(i+1)-start; + double sum=0.0; + for (int j=0; j +void PairPODKokkos::twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf2 * Nij; + Kokkos::parallel_for("TwoBodyDescDeriv", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx / l_nrbf2; // pair index + int m = idx % l_nrbf2; // rbd index + int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m + int i1 = 3*(n + Nij * m + Nij * l_nrbf2 * (l_tj(n) - 1)); // Index of the descriptor for atom n, RBF m, and atom type tj(n) + Kokkos::atomic_add(&d2(l_idxi(n) + Ni * (m + l_nrbf2 * (l_tj(n) - 1))), l_rbf(i2)); // Add the radial basis function to the corresponding descriptor + dd2(0 + i1) = l_rbfx(i2); // Add the derivative with respect to x to the corresponding descriptor derivative + dd2(1 + i1) = l_rbfy(i2); // Add the derivative with respect to y to the corresponding descriptor derivative + dd2(2 + i1) = l_rbfz(i2); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + +template +void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni) +{ + int totalIterations = l_nrbf3 * Ni; + Kokkos::parallel_for("ThreeBodyDesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int m = idx % l_nrbf3; + int i = idx / l_nrbf3; + int nmi = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3*i; + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int n2 = l_pn3(p + 1); + int nn = n2 - n1; + int ipm = i + Ni * (p + l_nabf3 * m); + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + double tmp=0; + for (int q = 0; q < nn; q++) { + tmp += l_pc3(n1 + q) * l_sumU(i1 + l_nelements * (n1 + q) + nmi) * l_sumU(i2 + l_nelements * (n1 + q) + nmi); + } + d3(ipm + totalIterations * l_nabf3 * k) = tmp; + k += 1; + } + } + } + }); +} + +template +void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, + int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) +{ + int totalIterations = l_nrbf3 * Nij; + if (l_nelements==1) { + Kokkos::parallel_for("ThreeBodyDescDeriv1", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int baseIdx = 3 * j + 3 * Nij * (p + l_nabf3 * m); // Pre-compute the base index for dd3 + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + double f = 2.0 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + + // Use the pre-computed indices to update dd3 + tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } + dd3(baseIdx) = tmp1; + dd3(baseIdx + 1) = tmp2; + dd3(baseIdx + 2) = tmp3; + } + }); + } + else { + int N3 = 3 * Nij * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("ThreeBodyDescDeriv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Derive the original j value + int m = idx % l_nrbf3; // Derive the original m value + int i2 = l_tj(j) - 1; + int idxK = l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi(j); + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int jmp = 3 * j + 3 * Nij * (p + l_nabf3 * m); + for (int i1 = 0; i1 < l_nelements; i1++) { + int c3 = (i1 == i2) ? 2 : 1; + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + double f = c3*l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); + tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } + int ii = jmp + N3 * l_elemindex(i2 + l_nelements * i1); + dd3(0 + ii) = tmp1; + dd3(1 + ii) = tmp2; + dd3(2 + ii) = tmp3; + } + } + }); + } +} + +template +void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, + t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) +{ + int totalIterations = l_nrbf4 * Ni; + Kokkos::parallel_for("fourbodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int m = idx % l_nrbf4; + int i = idx / l_nrbf4; + int idxU = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + double tmp = 0.0; + for (int q = 0; q < nn; q++) { + int c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + tmp += c * l_sumU(idxU + i1 + l_nelements * j1) * l_sumU(idxU + i2 + l_nelements * j2) * l_sumU(idxU + i3 + l_nelements * j3); + } + int kk = p + l_nabf4 * m + l_nabf4 * l_nrbf4 * k; + d4(i + Ni * kk) = tmp; + k += 1; + } + } + } + } + }); +} + +template +void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) +{ + int totalIterations = l_nrbf4 * Nij; + if (l_nelements==1) { + Kokkos::parallel_for("fourbodydescderiv1", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + int baseIdxJ = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(baseIdxJ); + double rbfxBase = l_rbfx(baseIdxJ); + double rbfyBase = l_rbfy(baseIdxJ); + double rbfzBase = l_rbfz(baseIdxJ); + + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int kk = p + l_nabf4 * m; + int ii = 3 * Nij * kk; + int baseIdx = 3 * j + ii; + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + int c = l_pc4(idxNQ); + int j1 = l_pb4(idxNQ); + int j2 = l_pb4(idxNQ + l_Q4); + int j3 = l_pb4(idxNQ + 2 * l_Q4); + double c1 = l_sumU(idxU + j1); + double c2 = l_sumU(idxU + j2); + double c3 = l_sumU(idxU + j3); + double t12 = c * c1 * c2; + double t13 = c * c1 * c3; + double t23 = c * c2 * c3; + + // Pre-calculate commonly used indices + int baseIdxJ3 = j + Nij * j3; // Common index for j3 terms + int baseIdxJ2 = j + Nij * j2; // Common index for j2 terms + int baseIdxJ1 = j + Nij * j1; // Common index for j1 terms + + // Temporary variables to store repeated calculations + double abfBaseJ1 = l_abf(baseIdxJ1); + double abfBaseJ2 = l_abf(baseIdxJ2); + double abfBaseJ3 = l_abf(baseIdxJ3); + // Update dd4 using pre-computed indices + tmp1 += t12 * (l_abfx(baseIdxJ3) * rbfBase + rbfxBase * abfBaseJ3) + + t13 * (l_abfx(baseIdxJ2) * rbfBase + rbfxBase * abfBaseJ2) + + t23 * (l_abfx(baseIdxJ1) * rbfBase + rbfxBase * abfBaseJ1); + tmp2 += t12 * (l_abfy(baseIdxJ3) * rbfBase + rbfyBase * abfBaseJ3) + + t13 * (l_abfy(baseIdxJ2) * rbfBase + rbfyBase * abfBaseJ2) + + t23 * (l_abfy(baseIdxJ1) * rbfBase + rbfyBase * abfBaseJ1); + tmp3 += t12 * (l_abfz(baseIdxJ3) * rbfBase + rbfzBase * abfBaseJ3) + + t13 * (l_abfz(baseIdxJ2) * rbfBase + rbfzBase * abfBaseJ2) + + t23 * (l_abfz(baseIdxJ1) * rbfBase + rbfzBase * abfBaseJ1); + } + dd4(baseIdx) = tmp1; + dd4(baseIdx + 1) = tmp2; + dd4(baseIdx + 2) = tmp3; + } + }); + } + else { + int N3 = 3*Nij * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbodydescderiv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxM = j + Nij * m; + double rbfM = l_rbf(idxM); + double rbfxM = l_rbfx(idxM); + double rbfyM = l_rbfy(idxM); + double rbfzM = l_rbfz(idxM); + int typej = l_tj(j) - 1; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int jpm = 3 * j + 3 * Nij * (p + l_nabf4 * m); + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + double tmp1 = 0; + double tmp2 = 0; + double tmp3 = 0; + for (int q = 0; q < nn; q++) { + int c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + + int idx1 = i1 + l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx2 = i2 + l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx3 = i3 + l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + double c1 = l_sumU(idx1); + double c2 = l_sumU(idx2 ); + double c3 = l_sumU(idx3); + double t12 = c*(c1 * c2); + double t13 = c*(c1 * c3); + double t23 = c*(c2 * c3); + + int idxJ3 = j + Nij * j3; + int idxJ2 = j + Nij * j2; + int idxJ1 = j + Nij * j1; + double abfJ1 = l_abf(idxJ1); + double abfJ2 = l_abf(idxJ2); + double abfJ3 = l_abf(idxJ3); + double abfxJ1 = l_abfx(idxJ1); + double abfxJ2 = l_abfx(idxJ2); + double abfxJ3 = l_abfx(idxJ3); + double abfyJ1 = l_abfy(idxJ1); + double abfyJ2 = l_abfy(idxJ2); + double abfyJ3 = l_abfy(idxJ3); + double abfzJ1 = l_abfz(idxJ1); + double abfzJ2 = l_abfz(idxJ2); + double abfzJ3 = l_abfz(idxJ3); + + // Compute contributions for each condition + if (typej == i3) { + tmp1 += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); + tmp2 += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); + tmp3 += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); + } + if (typej == i2) { + tmp1 += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); + tmp2 += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); + tmp3 += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); + } + if (typej == i1) { + tmp1 += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); + tmp2 += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); + tmp3 += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); + } + } + int baseIdx = jpm + N3 * k; + dd4(0 + baseIdx) = tmp1; + dd4(1 + baseIdx) = tmp2; + dd4(2 + baseIdx) = tmp3; + k += 1; + } + } + } + } + }); + } +} + +template +void PairPODKokkos::fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, + t_pod_1i l_ind32, int l_n23, int l_n32, int Ni) +{ + int totalIterations = l_n32 * l_n23 * Ni; + Kokkos::parallel_for("fourbodydesc23", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; + int temp = idx / Ni; + int i = temp % l_n23; + int j = temp / l_n23; + + int indexDst = n + Ni * i + Ni * l_n23 * j; + int indexSrc2 = n + Ni * l_ind23(i); + int indexSrc3 = n + Ni * l_ind32(j); + d23(indexDst) = d2(indexSrc2) * d3(indexSrc3); + }); +} + +template +void PairPODKokkos::fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, + t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N) +{ + int totalIterations = l_n32 * l_n23 * Ni; + Kokkos::parallel_for("fourbodydescderiv23", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % N; + int temp = idx / N; + int i = temp % l_n23; + int j = temp / l_n23; + + int k = 3 * (n + N * i + N * l_n23 * j); + int k1 = 3 * n + 3 * N * l_ind23(i); + int k2 = 3 * n + 3 * N * l_ind32(i); + int m1 = l_idxi(n) + Ni * l_ind23(i); + int m2 = l_idxi(n) + Ni * l_ind32(i); + dd23(0 + k) = d2(m1) * dd3(0 + k2) + dd2(0 + k1) * d3(m2); + dd23(1 + k) = d2(m1) * dd3(1 + k2) + dd2(1 + k1) * d3(m2); + dd23(2 + k) = d2(m1) * dd3(2 + k2) + dd2(2 + k1) * d3(m2); + }); +} + +template +void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) +{ + int totalIterations = n12 * Ni; + Kokkos::parallel_for("crossdesc", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; + int i = idx / Ni; + + d12(n + Ni * i) = d1(n + Ni * ind1(i)) * d2(n + Ni * ind2(i)); + }); +} + +template +void PairPODKokkos::crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, + t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij) +{ + int totalIterations = 3*n12*Nij; + Kokkos::parallel_for("crossdescderiv", totalIterations, KOKKOS_LAMBDA(int idx) { + int d = idx % 3; + int tmp = idx / 3; + int n = tmp % Nij; + int i = tmp / Nij; + int k1 = d + 3 * n + 3 * Nij * ind1(i); + int k2 = d + 3 * n + 3 * Nij * ind2(i); + dd12(idx) = d1(l_idxi(n) + Ni * ind1(i)) * dd2(k2) + dd1(k1) * d2(l_idxi(n) + Ni * ind2(i)); + }); +} + +template +void PairPODKokkos::set_array_to_zero(t_pod_1d a, int N) +{ + Kokkos::parallel_for("initialize_array", N, KOKKOS_LAMBDA(int i) { + a(i) = 0.0; + }); +} + +template +void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij) +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + auto d2 = Kokkos::subview(bd, std::make_pair(0, Ni * nl2)); + auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto d23 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl23))); + auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23), Ni * (nl2 + nl3 + nl4 + nl23 + nl33))); + auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); + auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); + auto dd2 = Kokkos::subview(bdd, std::make_pair(0, 3 * Nij * nl2)); + auto dd3 = Kokkos::subview(bdd, std::make_pair(3 * Nij * nl2, 3 * Nij * (nl2 + nl3))); + auto dd4 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3), 3 * Nij * (nl2 + nl3 + nl4))); + auto dd23 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4), 3 * Nij * (nl2 + nl3 + nl4 + nl23))); + auto dd33 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33))); + auto dd34 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); + auto dd44 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); + + begin = std::chrono::high_resolution_clock::now(); + radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, + besseldegree, inversedegree, nbesselpars, ns, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + matrixMultiply(abf, Phi, rbf, Nij, ns, nrbfmax); + matrixMultiply(abfx, Phi, rbfx, Nij, ns, nrbfmax); + matrixMultiply(abfy, Phi, rbfy, Nij, ns, nrbfmax); + matrixMultiply(abfz, Phi, rbfz, Nij, ns, nrbfmax); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[11] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(d2, Ni*nl2); + set_array_to_zero(dd2, 3*Nij*nl2); + twobodydescderiv(d2, dd2, rbf, rbfx, rbfy, rbfz, idxi, tj, nrbfmax, nrbf2, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; + + if ((nl3 > 0) && (Nij>1)) { + begin = std::chrono::high_resolution_clock::now(); + angularbasis(abf, abfx, abfy, abfz, rij, pq3, K3, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[13] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(sumU, nelements * nrbf3 * K3 * Ni); + radialangularsum(sumU, rbf, abf, tj, numij, nelements, nrbf3, K3, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[14] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d3, Ni*nl3); + threebodydesc(d3, sumU, pc3, pn3, nelements, nrbf3, nabf3, K3, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(dd3, 3*Nij*nl3); + threebodydescderiv(dd3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, + idxi, tj, pc3, pn3, elemindex, nelements, nrbfmax, nrbf3, nabf3, K3, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl4 > 0) && (Nij>2)) { + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d4, Ni*nl4); + fourbodydesc(d4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(dd4, 3*Nij*nl4); + fourbodydescderiv(dd4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, + pa4, pb4, pc4, elemindex, nelements, nrbfmax, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl23>0) && (Nij>2)) { + fourbodydesc23(d23, d2, d3, ind23, ind32, n23, n32, Ni); + fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, ind23, ind32, n23, n32, Ni, Nij); + } + + if ((nl33>0) && (Nij>3)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdescderiv(dd33, d3, d3, dd3, dd3, idxi, ind33l, ind33r, nl33, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl34>0) && (Nij>4)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + crossdescderiv(dd34, d3, d4, dd3, dd4, idxi, ind34l, ind34r, nl34, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[20] += std::chrono::duration_cast(end-begin).count()/1e6; + } + + if ((nl44>0) && (Nij>5)) { + begin = std::chrono::high_resolution_clock::now(); + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + crossdescderiv(dd44, d4, d4, dd4, dd4, idxi, ind44l, ind44r, nl44, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[21] += std::chrono::duration_cast(end-begin).count()/1e6; + } +} + +template +void PairPODKokkos::blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto P = abf; + auto cp = abfx; + auto pca = abfy; // Ni*nComponents + auto D = abfz; // Ni*nClusters + auto sumD = rbf; // Ni + + auto proj = Proj; + auto cent = Centroids; + auto cefs = coefficients; + auto tyai = typeai; + + int nCom = nComponents; + int nCls = nClusters; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + int totalIterations = Ni*nCom; + Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx % Ni; + int k = idx / Ni; + double sum = 0.0; + int typei = tyai[i]-1; + for (int m = 0; m < nDes; m++) { + sum += proj[k + nCom*m + nCom*nDes*typei] * B[i + Ni*m]; + } + pca[i + Ni*k] = sum; + }); + + totalIterations = Ni*nCls; + Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx % Ni; + int j = idx / Ni; + int typei = tyai[i]-1; + double sum = 1e-20; + for (int k = 0; k < nCom; k++) { + double c = cent[k + j * nCom + nCls*nCom*typei]; + double p = pca[i + Ni*k]; + sum += (p - c) * (p - c); + } + D[i + Ni*j] = 1.0 / sum; + }); + + Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) { + double sum = 0; + for (int j = 0; j < nCls; j++) sum += D[i + Ni*j]; + sumD[i] = sum; + for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum; + }); + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + int nc = nCoeff*(tyai[n]-1); + ei[n] = cefs[0 + nc]; + for (int k = 0; k +void PairPODKokkos::blockatomenergyforce(int Ni, int Nij) +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + + // calculate base descriptors and their derivatives with respect to atom coordinates + begin = std::chrono::high_resolution_clock::now(); + blockatom_base_descriptors(bd, bdd, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[22] += std::chrono::duration_cast(end-begin).count()/1e6; + + // local shadow copies of member variables + auto l_coefficients = coefficients; + auto l_typeai = typeai; + auto l_ei = ei; + auto l_fij = fij; + auto l_bd = bd; + auto l_bdd = bdd; + auto l_nCoeffPerElement = nCoeffPerElement; + auto l_Mdesc = Mdesc; + auto l_ti = ti; + auto l_idxi = idxi; + + if (nClusters > 1) { + begin = std::chrono::high_resolution_clock::now(); + auto cb = sumU; + blockatomenv_descriptors(ei, cb, bd, Ni); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[25] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + int N3 = 3*Nij; + Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { + int n = idx / 3; + int i = l_idxi[n]; + double f0 = 0.0; + for (int m = 0; m < l_Mdesc; m++) { + f0 += cb(i + Ni*m) * l_bdd(idx + N3*m); + } + l_fij(idx) = f0; + }); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[26] += std::chrono::duration_cast(end-begin).count()/1e6; + + return; + } + + begin = std::chrono::high_resolution_clock::now(); + Kokkos::parallel_for("compute_ei", Ni, KOKKOS_LAMBDA(const int n) { + int nc = l_nCoeffPerElement * (l_typeai(n) - 1); + double sum = l_coefficients(0 + nc); + for (int m = 0; m < l_Mdesc; ++m) { + sum += l_coefficients(1 + m + nc) * l_bd(n + Ni * m); + } + l_ei(n) = sum; + }); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[23] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + int N3 = 3*Nij; + Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { + int n = idx / 3; + int nc = l_nCoeffPerElement * (l_ti(n) - 1); // Assuming ti is a 1-D Kokkos::View + double f0 = 0.0; + for (int m = 0; m < l_Mdesc; m++) { + f0 += l_coefficients(1 + m + nc) * l_bdd(idx + N3*m); + } + l_fij(idx) = f0; + }); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[24] += std::chrono::duration_cast(end-begin).count()/1e6; +} + +template +void PairPODKokkos::tallyforce(int Nij) { + auto l_f = f; + auto l_fij = fij; + auto l_ai = ai; + auto l_aj = aj; + Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) { + int im = l_ai(n); + int jm = l_aj(n); + int n3 = 3*n; + double fx = l_fij(n3 + 0); + double fy = l_fij(n3 + 1); + double fz = l_fij(n3 + 2); + Kokkos::atomic_add(&l_f(im, 0), fx); + Kokkos::atomic_add(&l_f(im, 1), fy); + Kokkos::atomic_add(&l_f(im, 2), fz); + Kokkos::atomic_sub(&l_f(jm, 0), fx); + Kokkos::atomic_sub(&l_f(jm, 1), fy); + Kokkos::atomic_sub(&l_f(jm, 2), fz); + }); +} + +template +void PairPODKokkos::tallyenergy(int istart, int Ni) +{ + auto l_ei = ei; + auto l_eatom = d_eatom; + + // For global energy tally + if (eflag_global) { + double local_eng_vdwl = 0.0; + Kokkos::parallel_reduce("GlobalEnergyTally", Ni, KOKKOS_LAMBDA(int k, E_FLOAT& update) { + update += l_ei(k); + }, local_eng_vdwl); + + // Update global energy on the host after the parallel region + eng_vdwl += local_eng_vdwl; + } + + // For per-atom energy tally + if (eflag_atom) { + Kokkos::parallel_for("PerAtomEnergyTally", Ni, KOKKOS_LAMBDA(int k) { + l_eatom(istart + k) += l_ei(k); + }); + } +} + +template +void PairPODKokkos::tallystress(int Nij) +{ + auto l_fij = fij; + auto l_rij = rij; + auto l_ai = ai; + auto l_aj = aj; + auto l_vatom = d_vatom; + + if (vflag_global) { + for (int j=0; j<3; j++) { + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(j + k3) * l_fij(j + k3); + }, sum); + virial[j] -= sum; + } + + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(k3) * l_fij(1 + k3); + }, sum); + virial[3] -= sum; + + sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(k3) * l_fij(2 + k3); + }, sum); + virial[4] -= sum; + + sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + int k3 = 3*k; + update += l_rij(1+k3) * l_fij(2+k3); + }, sum); + virial[5] -= sum; + } + + if (vflag_atom) { + Kokkos::parallel_for("PerAtomStressTally", Nij, KOKKOS_LAMBDA(int k) { + int i = l_ai(k); + int j = l_aj(k); + int k3 = 3*k; + double v_local[6]; + v_local[0] = -l_rij(k3) * l_fij(k3 + 0); + v_local[1] = -l_rij(k3 + 1) * l_fij(k3 + 1); + v_local[2] = -l_rij(k3 + 2) * l_fij(k3 + 2); + v_local[3] = -l_rij(k3 + 0) * l_fij(k3 + 1); + v_local[4] = -l_rij(k3 + 0) * l_fij(k3 + 2); + v_local[5] = -l_rij(k3 + 1) * l_fij(k3 + 2); + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(i, d), 0.5 * v_local[d]); + } + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(j, d), 0.5 * v_local[d]); + } + + }); + } +} + +template +void PairPODKokkos::savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols) +{ + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + + FILE *fp = fopen(filename.c_str(), "wb"); + double sz[2]; + sz[0] = (double) nrows; + sz[1] = (double) ncols; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A.data() ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +template +void PairPODKokkos::saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols) +{ + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A.data() ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +template +void PairPODKokkos::savedatafordebugging() +{ + saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podkkai.bin", ai, nij, 1); + saveintmatrix2binfile("podkkaj.bin", aj, nij, 1); + saveintmatrix2binfile("podkkti.bin", ti, nij, 1); + saveintmatrix2binfile("podkktj.bin", tj, nij, 1); + saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1); + savematrix2binfile("podkkrbf.bin", rbf, nrbfmax, nij); + savematrix2binfile("podkkrbfx.bin", rbfx, nrbfmax, nij); + savematrix2binfile("podkkrbfy.bin", rbfy, nrbfmax, nij); + savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij); + int kmax = (K3 > ns) ? K3 : ns; + savematrix2binfile("podkkabf.bin", abf, kmax, nij); + savematrix2binfile("podkkabfx.bin", abfx, kmax, nij); + savematrix2binfile("podkkabfy.bin", abfy, kmax, nij); + savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); + savematrix2binfile("podkkbdd.bin", bdd, 3*nij, Mdesc); + savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); + savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podkkrij.bin", rij, 3, nij); + savematrix2binfile("podkkfij.bin", fij, 3, nij); + savematrix2binfile("podkkei.bin", ei, ni, 1); + + error->all(FLERR, "Save data and stop the run for debugging"); +} + +/* ---------------------------------------------------------------------- + memory usage of arrays +------------------------------------------------------------------------- */ + +template +double PairPODKokkos::memory_usage() +{ + double bytes = 0; + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class PairPODKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairPODKokkos; +#endif +} diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h new file mode 100644 index 0000000000..944f6c2a9f --- /dev/null +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -0,0 +1,231 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(pod/kk,PairPODKokkos); +PairStyle(pod/kk/device,PairPODKokkos); +PairStyle(pod/kk/host,PairPODKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_POD_KOKKOS_H +#define LMP_PAIR_POD_KOKKOS_H + +#include "eapod.h" +#include "pair_pod.h" +#include "kokkos_type.h" +#include "pair_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairPODKokkos : public PairPOD { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + PairPODKokkos(class LAMMPS *); + ~PairPODKokkos() override; + + void compute(int, int) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + + //protected: + int inum, maxneigh; + int host_flag; + + int eflag, vflag; + int neighflag; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d d_ilist; + typename AT::t_int_1d d_numneigh; +// typename AT::t_int_1d_randomread d_ilist; +// typename AT::t_int_1d_randomread d_numneigh; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + + typedef Kokkos::DualView tdual_fparams; + tdual_fparams k_cutsq, k_scale; + typedef Kokkos::View t_fparams; + t_fparams d_cutsq, d_scale; + typename AT::t_int_1d d_map; + + friend void pair_virial_fdotr_compute(PairPODKokkos*); + + void grow(int, int); + void copy_from_pod_class(EAPOD *podptr); + void divideInterval(int *intervals, int N, int M); + int calculateNumberOfIntervals(int N, int intervalSize); + void grow_atoms(int Ni); + void grow_pairs(int Nij); + + void allocate() override; + double memory_usage() override; + + typedef Kokkos::View t_pod_1i; + typedef Kokkos::View t_pod_2i; + typedef Kokkos::View t_pod_1d; + typedef Kokkos::View t_pod_2d; + typedef Kokkos::View t_pod_3d3; + + + int atomBlockSize; // size of each atom block + int nAtomBlocks; // number of atoms blocks + int atomBlocks[101]; // atom blocks + double comptime[100]; + int timing; + + int ni; // number of atoms i in the current atom block + int nij; // number of pairs (i,j) in the current atom block + int nimax; // maximum number of atoms i + int nijmax; // maximum number of pairs (i,j) + + int nelements; // number of elements + int onebody; // one-body descriptors + int besseldegree; // degree of Bessel functions + int inversedegree; // degree of inverse functions + int nbesselpars; // number of Bessel parameters + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int ns; // number of snapshots for radial basis functions + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, n23, n32, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int K3, K4, Q4; // number of monomials + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + int Mdesc; // number of base descriptors + + double rin; // inner cut-off radius + double rcut; // outer cut-off radius + double rmax; // rcut - rin + double rcutsq; + + t_pod_1d rij; // (xj - xi) for all pairs (I, J) + t_pod_1d fij; // force for all pairs (I, J) + t_pod_1d ei; // energy for each atom I + t_pod_1i typeai; // types of atoms I only + t_pod_1i numij; // number of pairs (I, J) for each atom I + t_pod_1i idxi; // storing linear indices of atom I for all pairs (I, J) + t_pod_1i ai; // IDs of atoms I for all pairs (I, J) + t_pod_1i aj; // IDs of atoms J for all pairs (I, J) + t_pod_1i ti; // types of atoms I for all pairs (I, J) + t_pod_1i tj; // types of atoms J for all pairs (I, J) + + t_pod_1d besselparams; + t_pod_1d Phi; // eigenvectors matrix ns x ns + t_pod_1d rbf; // radial basis functions nij x nrbfmax + t_pod_1d rbfx; // x-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfy; // y-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfz; // z-derivatives of radial basis functions nij x nrbfmax + t_pod_1d abf; // angular basis functions nij x K3 + t_pod_1d abfx; // x-derivatives of angular basis functions nij x K3 + t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 + t_pod_1d abfz; // z-derivatives of angular basis functions nij x K3 + t_pod_1d sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + t_pod_1d Proj; // PCA Projection matrix + t_pod_1d Centroids; // centroids of the clusters + t_pod_1d bd; // base descriptors ni x Mdesc + t_pod_1d bdd; // base descriptors derivatives 3 x nij x Mdesc + t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements + t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions + t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions + t_pod_1i ind23; // n23 + t_pod_1i ind32; // n32 + t_pod_1i ind33l, ind33r; // nl33 + t_pod_1i ind34l, ind34r; // nl34 + t_pod_1i ind44l, ind44r; // nl44 + t_pod_1i elemindex; + + void set_array_to_zero(t_pod_1d a, int N); + + int NeighborCount(t_pod_1i, double, int, int); + int NeighborCount(t_pod_1i, int); + + void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, + t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni); + + void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); + + void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); + + void angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N); + + void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij); + + void twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij); + + void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni); + + void threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); + + void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); + + void fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, + t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, t_pod_1i l_idxi, + t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, + int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); + + void fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, + t_pod_1i l_ind32, int l_n23, int l_n32, int Ni); + + void fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, + t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N); + + void crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + + void crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, + t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij); + + void blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij); + void blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + + void blockatomenergyforce(int Ni, int Nij); + + void tallyforce(int Nij); + + void tallyenergy(int istart, int Ni); + + void tallystress(int Nij); + + void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols); + void savedatafordebugging(); +}; +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp new file mode 100644 index 0000000000..df29825721 --- /dev/null +++ b/src/ML-POD/compute_pod_atom.cpp @@ -0,0 +1,274 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 6, arg + 6, podptr->nelements); + + //size_array_rows = 1 + 3*atom->natoms; + //size_array_cols = podptr->nCoeffAll; + + cutmax = podptr->rcut; + + nmax = 0; + nijmax = 0; + pod = nullptr; + elements = nullptr; + + size_peratom_cols = podptr->Mdesc * podptr->nClusters; + peratom_flag = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODAtom::~ComputePODAtom() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow pod array if necessary + + if (atom->natoms > nmax) { + memory->destroy(pod); + nmax = atom->natoms; + int numdesc = podptr->Mdesc * podptr->nClusters; + memory->create(pod, nmax, numdesc,"sna/atom:sna"); + array_atom = pod; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int mk = m + Mdesc*k; + pod[i][mk] = pd[k]*bd[m]; + // for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODAtom::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_atom.h b/src/ML-POD/compute_pod_atom.h new file mode 100644 index 0000000000..0dcd46cbba --- /dev/null +++ b/src/ML-POD/compute_pod_atom.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/atom,ComputePODAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_ATOM_H +#define LMP_COMPUTE_POD_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODAtom : public Compute { + public: + ComputePODAtom(class LAMMPS *, int, char **); + ~ComputePODAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif \ No newline at end of file diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp new file mode 100644 index 0000000000..f8cff059b4 --- /dev/null +++ b/src/ML-POD/compute_pod_global.cpp @@ -0,0 +1,279 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_global.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODGlobal::ComputePODGlobal(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + array_flag = 1; + extarray = 0; + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 6, arg + 6, podptr->nelements); + + size_array_rows = 1 + 3*atom->natoms; + size_array_cols = podptr->nCoeffAll; + cutmax = podptr->rcut; + + nijmax = 0; + pod = nullptr; + elements = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODGlobal::~ComputePODGlobal() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); + + // allocate memory for global array + memory->create(pod,size_array_rows,size_array_cols, + "compute_pod_global:pod"); + array = pod; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODGlobal::compute_array() +{ + // int ntotal = atom->nlocal + atom->nghost; + invoked_peratom = update->ntimestep; + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + pod[irow][icoeff] = 0.0; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + int nCoeffPerElement = podptr->nCoeffPerElement; + + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + + for (int j = 0; j < nClusters; j++) { + for (int m=0; m 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODGlobal::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h new file mode 100644 index 0000000000..001c01eb5e --- /dev/null +++ b/src/ML-POD/compute_pod_global.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/gdd,ComputePODGlobal); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_GLOBAL_H +#define LMP_COMPUTE_POD_GLOBAL_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODGlobal : public Compute { + public: + ComputePODGlobal(class LAMMPS *, int, char **); + ~ComputePODGlobal() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_array() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp new file mode 100644 index 0000000000..a563448d5e --- /dev/null +++ b/src/ML-POD/compute_pod_local.cpp @@ -0,0 +1,276 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_pod_local.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODLocal::ComputePODLocal(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + array_flag = 1; + extarray = 0; + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_local:map"); + + map_element2type(narg - 6, arg + 6, podptr->nelements); + + int numdesc = podptr->Mdesc * podptr->nClusters; + size_array_rows = 1 + 3*atom->natoms; + size_array_cols = atom->natoms*numdesc; + cutmax = podptr->rcut; + + nijmax = 0; + pod = nullptr; + elements = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODLocal::~ComputePODLocal() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); + + // allocate memory for global array + memory->create(pod,size_array_rows,size_array_cols, + "compute_pod_local:pod"); + array = pod; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODLocal::compute_array() +{ + // int ntotal = atom->nlocal + atom->nghost; + invoked_peratom = update->ntimestep; + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + pod[irow][icoeff] = 0.0; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int imk = m + Mdesc*k + Mdesc*nClusters*i; + pod[0][imk] = pd[k]*bd[m]; + for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODLocal::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h new file mode 100644 index 0000000000..516d666e5e --- /dev/null +++ b/src/ML-POD/compute_pod_local.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(pod/ldd,ComputePODLocal); +// clang-format on +#else + +#ifndef LMP_COMPUTE_POD_LOCAL_H +#define LMP_COMPUTE_POD_LOCAL_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODLocal : public Compute { + public: + ComputePODLocal(class LAMMPS *, int, char **); + ~ComputePODLocal() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_array() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp new file mode 100644 index 0000000000..9e3f8c45d6 --- /dev/null +++ b/src/ML-POD/compute_podd_atom.cpp @@ -0,0 +1,275 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_podd_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "eapod.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) +{ + + int nargmin = 7; + + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); + if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); + + std::string pod_file = std::string(arg[3]); // pod input file + std::string coeff_file = ""; // coefficient input file + std::string proj_file = std::string(arg[4]); // coefficient input file + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + + int ntypes = atom->ntypes; + memory->create(map, ntypes + 1, "compute_pod_global:map"); + map_element2type(narg - 6, arg + 6, podptr->nelements); + + cutmax = podptr->rcut; + + nmax = 0; + nijmax = 0; + pod = nullptr; + elements = nullptr; + + size_peratom_cols = podptr->Mdesc * podptr->nClusters*3*atom->natoms; + peratom_flag = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputePODDAtom::~ComputePODDAtom() +{ + memory->destroy(map); + memory->destroy(pod); + delete podptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::init() +{ + if (force->pair == nullptr) + error->all(FLERR,"Compute pod requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute pod cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + + if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute pod"); +} + + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputePODDAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow pod array if necessary + + if (atom->natoms > nmax) { + memory->destroy(pod); + nmax = atom->natoms; + int numdesc = podptr->Mdesc * podptr->nClusters * 3 * atom->natoms; + memory->create(pod, nmax, numdesc,"sna/atom:sna"); + array_atom = pod; + } + + for (int i = 0; i < atom->natoms; i++) + for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { + pod[i][icoeff] = 0.0; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + double **x = atom->x; + int **firstneigh = list->firstneigh; + int *numneigh = list->numneigh; + int *type = atom->type; + int *ilist = list->ilist; + int inum = list->inum; + int nClusters = podptr->nClusters; + int Mdesc = podptr->Mdesc; + double rcutsq = podptr->rcut*podptr->rcut; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + int jnum = numneigh[i]; + + // allocate temporary memory + if (nijmax < jnum) { + nijmax = MAX(nijmax, jnum); + podptr->free_temp_memory(); + podptr->allocate_temp_memory(nijmax); + } + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; + ti = &podptr->tmpint[2*nijmax]; + tj = &podptr->tmpint[3*nijmax]; + + // get neighbor list for atom i + lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); + + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int n=0; n 1e-20) { + rij[nij * 3 + 0] = delx; + rij[nij * 3 + 1] = dely; + rij[nij * 3 + 2] = delz; + ai[nij] = atomid[gi]-1; + aj[nij] = atomid[gj]-1; + ti[nij] = itype; + tj[nij] = map[atomtypes[gj]] + 1; + nij++; + } + } +} + +void ComputePODDAtom::map_element2type(int narg, char **arg, int nelements) +{ + int i,j; + const int ntypes = atom->ntypes; + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + // nelements = # of unique elements + // elements = list of element names + + if (narg != ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); + + if (elements) { + for (i = 0; i < nelements; i++) delete[] elements[i]; + delete[] elements; + } + elements = new char*[ntypes]; + for (i = 0; i < ntypes; i++) elements[i] = nullptr; + + nelements = 0; + map[0] = -1; + for (i = 1; i <= narg; i++) { + std::string entry = arg[i-1]; + if (entry == "NULL") { + map[i] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (entry == elements[j]) break; + map[i] = j; + if (j == nelements) { + elements[j] = utils::strdup(entry); + nelements++; + } + } +} diff --git a/src/ML-POD/compute_podd_atom.h b/src/ML-POD/compute_podd_atom.h new file mode 100644 index 0000000000..1339ed9d26 --- /dev/null +++ b/src/ML-POD/compute_podd_atom.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(podd/atom,ComputePODDAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_PODD_ATOM_H +#define LMP_COMPUTE_PODD_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputePODDAtom : public Compute { + public: + ComputePODDAtom(class LAMMPS *, int, char **); + ~ComputePODDAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + double memory_usage() override; + void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + double rcutsq, int i); + void map_element2type(int narg, char **arg, int nelements); + + private: + class NeighList *list; + class EAPOD *podptr; + double **pod; + double cutmax; + int nmax; + int nij; + int nijmax; + + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) + char **elements; + int *map; + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) +}; + +} // namespace LAMMPS_NS + +#endif +#endif \ No newline at end of file diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp new file mode 100644 index 0000000000..414b9616d3 --- /dev/null +++ b/src/ML-POD/eapod.cpp @@ -0,0 +1,4201 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ngoc Cuong Nguyen (MIT) +------------------------------------------------------------------------- */ + +// POD header file +#include "eapod.h" + +// LAMMPS header files + +#include "comm.h" +#include "error.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "tokenizer.h" + +#include + +using namespace LAMMPS_NS; +using MathConst::MY_PI; +using MathSpecial::cube; +using MathSpecial::powint; + +#define MAXLINE 1024 + +// constructor +EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file) : + Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), Proj(nullptr), + Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), pdd(nullptr), coeff(nullptr), tmpmem(nullptr), tmpint(nullptr), + pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), pb4(nullptr), pc4(nullptr), + ind23(nullptr), ind32(nullptr), ind33(nullptr), ind34(nullptr), ind43(nullptr), ind44(nullptr) +{ + ind33l = nullptr; + ind33r = nullptr; + ind34l = nullptr; + ind34r = nullptr; + ind44l = nullptr; + ind44r = nullptr; + + rin = 0.5; + rcut = 5.0; + nClusters = 1; + nComponents = 1; + nelements = 1; + onebody = 1; + besseldegree = 4; + inversedegree = 8; + nbesselpars = 3; + true4BodyDesc = 1; + ns = nbesselpars*besseldegree + inversedegree; + Njmax = 100; + nrbf2 = 6; + nrbf3 = 5; + nrbf4 = 4; + nabf3 = 5; + nabf4 = 4; + nrbf23 = 0; + nabf23 = 0; + nrbf33 = 0; + nabf33 = 0; + nrbf34 = 0; + nabf34 = 0; + nabf43 = 0; + nrbf44 = 0; + nabf44 = 0; + P3 = 4; + P4 = 3; + P23 = 0; + P33 = 0; + P34 = 0; + P44 = 0; + pdegree[0] = besseldegree; + pdegree[1] = inversedegree; + pbc[0] = 1; + pbc[1] = 1; + pbc[2] = 1; + besselparams[0] = 1e-3; + besselparams[1] = 2.0; + besselparams[2] = 4.0; + + // read pod input file to podstruct + read_pod_file(pod_file); + + // read pod coefficient file to podstruct + if (coeff_file != "") { + ncoeff = read_coeff_file(coeff_file); + if (ncoeff != nCoeffAll) + error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + } + if (nClusters > 1) { + // read projection matrix file to podstruct + if (proj_file != "") { + nproj = read_projection_matrix(proj_file); + if (nproj != nComponents*Mdesc*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + } + + // read centroids file to podstruct + if (centroids_file != "") { + ncentroids = read_centroids(centroids_file); + if (ncentroids != nComponents*nClusters*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + } + } +} + +// destructor +EAPOD::~EAPOD() +{ + memory->destroy(elemindex); + memory->destroy(Phi); + memory->destroy(Lambda); + memory->destroy(Proj); + memory->destroy(Centroids); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); + memory->destroy(coeff); + memory->destroy(tmpmem); + memory->destroy(tmpint); + memory->destroy(pn3); + memory->destroy(pq3); + memory->destroy(pc3); + memory->destroy(pa4); + memory->destroy(pb4); + memory->destroy(pc4); + memory->destroy(pq4); + memory->destroy(ind23); + memory->destroy(ind32); + memory->destroy(ind33); + memory->destroy(ind34); + memory->destroy(ind43); + memory->destroy(ind44); + memory->destroy(ind33l); + memory->destroy(ind34l); + memory->destroy(ind44l); + memory->destroy(ind33r); + memory->destroy(ind34r); + memory->destroy(ind44r); +} + +void EAPOD::read_pod_file(std::string pod_file) +{ + std::string podfilename = pod_file; + FILE *fppod; + if (comm->me == 0) { + + fppod = utils::open_potential(podfilename,lmp,nullptr); + if (fppod == nullptr) + error->one(FLERR,"Cannot open POD coefficient file {}: ", + podfilename, utils::getsyserror()); + } + + // loop through lines of POD file and parse keywords + + char line[MAXLINE],*ptr; + int eof = 0; + + while (true) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fppod); + if (ptr == nullptr) { + eof = 1; + fclose(fppod); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // words = ptrs to all words in line + // strip single and double quotes from words + + std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + + if (words.size() == 0) continue; + + auto keywd = words[0]; + + if (keywd == "species") { + nelements = words.size()-1; + for (int ielem = 1; ielem <= nelements; ielem++) { + species.push_back(words[ielem]); + } + } + + if (keywd == "pbc") { + if (words.size() != 4) + error->one(FLERR,"Improper POD file.", utils::getsyserror()); + pbc[0] = utils::inumeric(FLERR,words[1],false,lmp); + pbc[1] = utils::inumeric(FLERR,words[2],false,lmp); + pbc[2] = utils::inumeric(FLERR,words[3],false,lmp); + } + + if ((keywd != "#") && (keywd != "species") && (keywd != "pbc")) { + + if (words.size() != 2) + error->one(FLERR,"Improper POD file.", utils::getsyserror()); + + if (keywd == "rin") rin = utils::numeric(FLERR,words[1],false,lmp); + if (keywd == "rcut") rcut = utils::numeric(FLERR,words[1],false,lmp); + if (keywd == "number_of_enviroment_clusters") + nClusters = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "number_of_principal_components") + nComponents = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "bessel_polynomial_degree") + besseldegree = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "inverse_polynomial_degree") + inversedegree = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "onebody") onebody = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "twobody_number_radial_basis_functions") + nrbf2 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "threebody_number_radial_basis_functions") + nrbf3 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "threebody_angular_degree") + P3 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fourbody_number_radial_basis_functions") + nrbf4 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fourbody_angular_degree") + P4 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "true4BodyDesc") + true4BodyDesc = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fivebody_number_radial_basis_functions") + nrbf33 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fivebody_angular_degree") + P33 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sixbody_number_radial_basis_functions") + nrbf34 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sixbody_angular_degree") + P34 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sevenbody_number_radial_basis_functions") + nrbf44 = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "sevenbody_angular_degree") + P44 = utils::inumeric(FLERR,words[1],false,lmp); + } + } + // if (nrbf2 < nrbf3) error->all(FLERR,"number of three-body radial basis functions must be equal or less than number of two-body radial basis functions"); + if (nrbf3 < nrbf4) error->all(FLERR,"number of four-body radial basis functions must be equal or less than number of three-body radial basis functions"); + if (nrbf4 < nrbf33) error->all(FLERR,"number of five-body radial basis functions must be equal or less than number of four-body radial basis functions"); + if (nrbf4 < nrbf34) error->all(FLERR,"number of six-body radial basis functions must be equal or less than number of four-body radial basis functions"); + if (nrbf4 < nrbf44) error->all(FLERR,"number of seven-body radial basis functions must be equal or less than number of four-body radial basis functions"); + nrbfmax = (nrbf2 < nrbf3) ? nrbf3 : nrbf2; + nrbfmax = (nrbfmax < nrbf4) ? nrbf4 : nrbfmax; + nrbfmax = (nrbfmax < nrbf33) ? nrbf33 : nrbfmax; + nrbfmax = (nrbfmax < nrbf34) ? nrbf34 : nrbfmax; + nrbfmax = (nrbfmax < nrbf44) ? nrbf44 : nrbfmax; + + if (P3 < P4) error->all(FLERR,"four-body angular degree must be equal or less than three-body angular degree"); + if (P4 < P33) error->all(FLERR,"five-body angular degree must be equal or less than four-body angular degree"); + if (P4 < P34) error->all(FLERR,"six-body angular degree must be equal or less than four-body angular degree"); + if (P4 < P44) error->all(FLERR,"seven-body angular degree must be equal or less than four-body angular degree"); + + if (P3 > 12) error->all(FLERR,"three-body angular degree must be equal or less than 12"); + //if (P34 > 6) error->all(FLERR,"six-body angular degree must be equal or less than 6"); + //if (P44 > 6) error->all(FLERR,"seven-body angular degree must be equal or less than 6"); + + // four-body potential + if ((nrbf4 > 0) && (nrbf33 == 0)) { + if (P4 > 6) { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = 0; + P4 = 0; + } + else { + if (true4BodyDesc == 1) { + nrbf23 = 0; + P23 = 0; + } + else { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = 0; + P4 = 0; + } + } + } + + // five-body potential + if ((nrbf33 > 0) && (nrbf34 == 0)) { + if (true4BodyDesc == 1) { + nrbf23 = 0; + P23 = 0; + } + else { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = 0; + P4 = 0; + } + } + + // six-body potential or seven-body potential + if (nrbf34 > 0) { + if (true4BodyDesc == 1) { + nrbf23 = 0; + P23 = 0; + } + else { + nrbf23 = nrbf4; + P23 = P4; + nrbf4 = nrbf34; + P4 = P34; + } + } + + int Ne = nelements; + + memory->create(elemindex, Ne*Ne, "elemindex"); + int k = 0; + for (int i1 = 0; i1create(ind23, n23, "ind23"); + memory->create(ind32, n32, "ind32"); + memory->create(ind33, n33, "ind33"); + memory->create(ind34, n34, "ind34"); + memory->create(ind43, n43, "ind43"); + memory->create(ind44, n44, "ind44"); + + indexmap3(ind23, 1, nrbf23, Ne, 1, nrbf2); + indexmap3(ind32, nabf23, nrbf23, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind33, nabf33, nrbf33, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind34, nabf34, nrbf34, Ne*(Ne+1)/2, nabf3, nrbf3); + indexmap3(ind43, nabf43, nrbf34, Ne*(Ne+1)*(Ne+2)/6, nabf4, nrbf4); + indexmap3(ind44, nabf44, nrbf44, Ne*(Ne+1)*(Ne+2)/6, nabf4, nrbf4); + + nld33 = 0; + nld34 = 0; + nld44 = 0; + int nebf3 = Ne*(Ne+1)/2; + int nebf4 = Ne*(Ne+1)*(Ne+2)/6; + int dabf3[] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12}; + int dabf4[] = {0, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6}; + if (nrbf33>0) { + nld33 = crossindices(dabf3, nabf3, nrbf3, nebf3, dabf3, nabf3, nrbf3, nebf3, P33, nrbf33); + memory->create(ind33l, nld33, "ind33l"); + memory->create(ind33r, nld33, "ind33r"); + crossindices(ind33l, ind33r, dabf3, nabf3, nrbf3, nebf3, dabf3, nabf3, nrbf3, nebf3, P33, nrbf33); + } + if (nrbf34>0) { + nld34 = crossindices(dabf3, nabf3, nrbf3, nebf3, dabf4, nabf4, nrbf4, nebf4, P34, nrbf34); + memory->create(ind34l, nld34, "ind34l"); + memory->create(ind34r, nld34, "ind34r"); + crossindices(ind34l, ind34r, dabf3, nabf3, nrbf3, nebf3, dabf4, nabf4, nrbf4, nebf4, P34, nrbf34); + } + if (nrbf44>0) { + nld44 = crossindices(dabf4, nabf4, nrbf4, nebf4, dabf4, nabf4, nrbf4, nebf4, P44, nrbf44); + memory->create(ind44l, nld44, "ind44l"); + memory->create(ind44r, nld44, "ind44r"); + crossindices(ind44l, ind44r, dabf4, nabf4, nrbf4, nebf4, dabf4, nabf4, nrbf4, nebf4, P44, nrbf44); + } + ngd33 = nld33*Ne; + ngd34 = nld34*Ne; + ngd44 = nld44*Ne; + nl33 = nld33; + nl34 = nld34; + nl44 = nld44; + nd33 = ngd33; + nd34 = ngd34; + nd44 = ngd44; + + Mdesc = nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44; + nl = nl1 + nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44; + nd = nd1 + nd2 + nd3 + nd4 + nd23 + nd33 + nd34 + nd44; + nCoeffPerElement = nl1 + Mdesc*nClusters; + nCoeffAll = nCoeffPerElement*nelements; + + allocate_temp_memory(Njmax); + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of POD Potentials ****************\n"); + utils::logmesg(lmp, "species: "); + for (int i=0; ime == 0) { + + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,"Cannot open POD coefficient file {}: ", + coefffilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + // strip single and double quotes from words + + int ncoeffall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncoeffall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(coeff, ncoeffall, "pod:pod_coeff"); + + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in POD coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + coeff[icoeff] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpcoeff); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of POD Coefficients ****************\n"); + utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); + utils::logmesg(lmp, "**************** End of POD Potentials ****************\n\n"); + } + + return ncoeffall; +} + +//funcion to read the projection matrix from file. +int EAPOD::read_projection_matrix(std::string proj_file) +{ + std::string projfilename = proj_file; + FILE *fpproj; + if (comm->me == 0) { + + fpproj = utils::open_potential(projfilename,lmp,nullptr); + if (fpproj == nullptr) + error->one(FLERR,"Cannot open PCA projection matrix file {}: ", + projfilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpproj); + if (ptr == nullptr) { + eof = 1; + fclose(fpproj); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + + // strip single and double quotes from words + + int nprojall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + nprojall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA projection matrix file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(Proj, nprojall, "pod:pca_proj"); + + for (int iproj = 0; iproj < nprojall; iproj++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpproj); + if (ptr == nullptr) { + eof = 1; + fclose(fpproj); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in PCA projection matrix file"); + + Proj[iproj] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA projection matrix file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpproj); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of PCA projection matrix ****************\n"); + utils::logmesg(lmp, "total number of elements for PCA projection matrix: {}\n", nprojall); + utils::logmesg(lmp, "**************** End of PCA projection matrix ****************\n\n"); + } + + return nprojall; +} + +// read Centroids from file +int EAPOD::read_centroids(std::string centroids_file) +{ + std::string centfilename = centroids_file; + FILE *fpcent; + if (comm->me == 0) { + + fpcent = utils::open_potential(centfilename,lmp,nullptr); + if (fpcent == nullptr) + error->one(FLERR,"Cannot open PCA centroids file {}: ", + centfilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcent); + if (ptr == nullptr) { + eof = 1; + fclose(fpcent); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 2) + error->all(FLERR,"Incorrect format in PCA centroids file"); + + // strip single and double quotes from words + + int ncentall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncentall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA centroids file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(Centroids, ncentall, "pod:pca_cent"); + + for (int icent = 0; icent < ncentall; icent++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcent); + if (ptr == nullptr) { + eof = 1; + fclose(fpcent); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in PCA centroids file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) + error->all(FLERR,"Incorrect format in PCA centroids file"); + + Centroids[icent] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in PCA centroids file: {}", e.what()); + } + } + if (comm->me == 0) { + if (!eof) fclose(fpcent); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of PCA centroids ****************\n"); + utils::logmesg(lmp, "total number of elements for PCA centroids: {}\n", ncentall); + utils::logmesg(lmp, "**************** End of PCA centroids ****************\n\n"); + } + + return ncentall; +} + + +void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, + int *ti, int *tj, int Nj) +{ + for (int i=0; i0) && (Nj>0)) { + twobodydescderiv(d2, dd2, rbf, rbfx, rbfy, rbfz, tj, Nj); + } + + if ((nl3 > 0) && (Nj>1)) { + double *abf = &temp[4*n1 + n5 + 4*n2]; // Nj*K3 + double *abfx = &temp[4*n1 + n5 + 4*n2 + n4]; // Nj*K3 + double *abfy = &temp[4*n1 + n5 + 4*n2 + 2*n4]; // Nj*K3 + double *abfz = &temp[4*n1 + n5 + 4*n2 + 3*n4]; // Nj*K3 + double *tm = &temp[4*n1 + n5 + 4*n2 + 4*n4]; // 4*K3 + + angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); + + radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, + abf, abfx, abfy, abfz, tm, tj, Nj, K3, nrbf3, nelements); + + threebodydesc(d3, sumU, Nj); + threebodydescderiv(dd3, sumU, Ux, Uy, Uz, tj, Nj); + + if ((nl23>0) && (Nj>2)) { + fourbodydesc23(d23, d2, d3); + fourbodydescderiv23(dd23, d2, d3, dd2, dd3, 3*Nj); + } + + if ((nl33>0) && (Nj>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33); + crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, nl33, 3*Nj); + } + + if ((nl4 > 0) && (Nj>2)) { + if (K4 < K3) { + for (int m=0; m0) && (Nj>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34); + crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, nl34, 3*Nj); + } + + if ((nl44>0) && (Nj>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44); + crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, nl44, 3*Nj); + } + } + } +} + +double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, + int *ti, int *tj, int Nj) +{ + int N = 3*Nj; + for (int n=0; n 1) { // multi-environment descriptors + // calculate multi-environment descriptors and their derivatives with respect to atom coordinates + peratomenvironment_descriptors(pd, pdd, bd, bdd, temp, ti[0] - 1, Nj); + + for (int j = 0; jNjmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + double *fij = &tmpmem[3*Nj]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + etot += peratomenergyforce(fij, rij, &tmpmem[6*Nj], ti, tj, Nj); + + tallyforce(force, fij, ai, aj, Nj); + } + } + + return etot; +} + +void EAPOD::base_descriptors(double *basedesc, double *x, + int *atomtype, int *alist, int *jlist, int *pairnumsum, int natom) +{ + for (int i=0; i0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + + for (int m=0; m0) { + gd[nCoeffPerElement*(atomtype[i]-1)] += 1.0; + } + + if (Nj>0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + + for (int m=0; m0) { + gd[nCoeffPerElement*(atomtype[i]-1)] += 1.0; + } + + if (Nj>0) { + // reallocate temporary memory + if (Nj>Njmax) { + Njmax = Nj; + free_temp_memory(); + allocate_temp_memory(Njmax); + printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + } + + double *rij = &tmpmem[0]; // 3*Nj + int *ai = &tmpint[0]; // Nj + int *aj = &tmpint[Nj]; // Nj + int *ti = &tmpint[2*Nj]; // Nj + int *tj = &tmpint[3*Nj]; // Nj + + myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); + + // many-body descriptors + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + + // calculate multi-environment descriptors and their derivatives with respect to atom coordinates + peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, Nj); + + for (int j = 0; j < nClusters; j++) { + probdesc[i + natom*(j)] = pd[j]; + for (int m=0; mcreate(coeff, nc, "coeff"); + + // Copy the coefficients + for (int n=0; n= max(1,3*N-1) + int info = 1; // = 0: successful exit + double work[ns*ns]; + char chv = 'V'; + char chu = 'U'; + DSYEV(&chv, &chu, &ns, A, &ns, b, work, &lwork, &info); + + // Order eigenvalues and eigenvectors from largest to smallest + for (int j=0; jcreate(Phi, ns * ns, "Phi"); + memory->create(Lambda, ns, "Lambda"); + + // Perform eigenvalue decomposition of the snapshots matrix S and store the eigenvectors and eigenvalues + eigenvaluedecomposition(Phi, Lambda, 2000); +} + +/** + * @brief Initialize arrays for the three-body descriptors. + * + * @param Pa3 The degree of the angular basis functions of the three-body descriptors. + */ +void EAPOD::init3body(int Pa3) +{ + // Define the number of monomials for each degree + int npa[] = {0, 1, 4, 10, 20, 35, 56, 84, 120, 165, 220, 286, 364, 455}; + + // Set the number of coefficients, the number of basis functions, and the degree of the Bessel function + nabf3 = Pa3+1; // Number of angular basis functions + K3 = npa[nabf3]; // number of monimials + P3 = nabf3-1; // the degree of angular basis functions of the three-body descriptors + + // Allocate memory for the coefficients, the basis functions, and the cutoff function + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + + // Initialize the arrays + init3bodyarray(pn3, pq3, pc3, nabf3-1); +} + +/** + * @brief Initialize arrays for the four-body descriptors. + * + * @param Pa4 The degree of the angular basis functions of the four-body descriptors. + */ +void EAPOD::init4body(int Pa4) +{ + // Define the number of monomials for each degree + int npa[] = {0, 1, 4, 10, 20, 35, 56, 84, 120, 165, 220, 286, 364, 455}; + + // Define the number of angular basis functions for each degree + int nb[] = {1, 2, 4, 7, 11, 16, 23}; + + // Define the number of terms needed to compute angular basis functions + int ns[] = {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345}; + + // Set the degree of the angular basis functions of the four-body descriptors + P4 = Pa4; + + // Set the number of monomials for the angular basis functions of the four-body descriptors + K4 = npa[Pa4+1]; + + // Allocate memory for the output arrays + int *pn4, *tm4; + memory->create(pn4, Pa4+2, "pn4"); // array stores the number of monomials for each degree + memory->create(pq4, K4*2, "pq4"); // array needed for the recursive computation of the angular basis functions + memory->create(tm4, K4, "tm4"); + + // Initialize the arrays + init3bodyarray(pn4, pq4, tm4, Pa4); + + // Set the number of angular basis functions for the four-body descriptors + nabf4 = nb[Pa4]; + + // the size of the array pc4 + Q4 = ns[nabf4]; + + // Allocate memory for the coefficients, the basis functions, and the cutoff function + memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array ns + memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors + + // Initialize the arrays + init4bodyarray(pa4, pb4, pc4, Pa4); + + // Deallocate memory + memory->destroy(pn4); + memory->destroy(tm4); +} + + +/** + * @brief Estimate the amount of memory needed for the computation. + * + * @param Nj Number of neighboring atoms. + * @return int The estimated amount of memory needed. + */ +int EAPOD::estimate_temp_memory(int Nj) +{ + // Determine the maximum number of radial basis functions and angular basis functions + int Kmax = (K3 > K4) ? K3 : K4; + int nrbf34 = (nrbf3 > nrbf4) ? nrbf3 : nrbf4; + int nrbfmax = (nrbf2 > nrbf34) ? nrbf2 : nrbf34; + int Knrbf34 = (K3*nrbf3 > K4*nrbf4) ? K3*nrbf3 : K4*nrbf4; + + // Determine the maximum number of local descriptors + int nld = (nl23 > nl33) ? nl23 : nl33; + nld = (nld > nl34) ? nld : nl34; + nld = (nld > nl44) ? nld : nl44; + + // rij, fij, and d2, dd2, d3, dd3, d4, dd4 + int nmax1 = 6*Nj + nl2 + 3*Nj*nl2 + nl3 + 3*Nj*nl3 + nl4 + 3*Nj*nl4 + nld + 3*Nj*nld; + + // U, Ux, Uy, Uz + int nmax2 = 4*Nj*Knrbf34; + + // sumU and cU + int nmax3 = 2*nelements*Knrbf34; + + // rbf, rbfx, rbfy, rbfz + int nmax4 = 4*Nj*nrbfmax; + + // rbft, rbfxt, rbfyt, rbfzt + int nmax5 = 4*Nj*ns; + + // abf, abfx, abfy, abfz + int nmax6 = 4*(Nj+1)*Kmax; + + // Determine the maximum amount of memory needed for U, Ux, Uy, Uz, sumU, cU, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz + int nmax7 = (nmax5 > nmax6) ? nmax5 : nmax6; + int nmax8 = nmax2 + nmax3 + nmax4 + nmax7; + + // Determine the total amount of memory needed for all double memory + ndblmem = (nmax1 + nmax8); + + int nmax9 = 6*Nj + nComponents + nClusters + nClusters*nComponents + 2*nClusters*Mdesc + nClusters*nClusters; + if (ndblmem < nmax9) ndblmem = nmax9; + + // Determine the total amount of memory needed for all integer memory + nintmem = 4*Nj; + + // Return the estimated amount of memory needed + return ndblmem; +} + +void EAPOD::allocate_temp_memory(int Nj) +{ + estimate_temp_memory(Nj); + memory->create(tmpmem, ndblmem, "tmpmem"); + memory->create(tmpint, nintmem, "tmpint"); + memory->create(bd, Mdesc, "bdd"); + memory->create(bdd, 3*Nj*Mdesc, "bdd"); + memory->create(pd, nClusters, "bdd"); + memory->create(pdd, 3*Nj*nClusters, "bdd"); +} + +void EAPOD::free_temp_memory() +{ + memory->destroy(tmpmem); + memory->destroy(tmpint); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); +} + +/** + * @brief Map a 3D index to a 1D index. + * + * @param indx The 1D index array. + * @param n1 The size of the first dimension. + * @param n2 The size of the second dimension. + * @param n3 The size of the third dimension. + * @param N1 The stride of the first dimension. + * @param N2 The stride of the second dimension. + * @return int The total number of elements in the 1D index array. + */ +int EAPOD::indexmap3(int *indx, int n1, int n2, int n3, int N1, int N2) +{ + int k = 0; + for (int i3=0; i3= m1) && (i2 >= i1) && (a1 + a2 <= dabf12) && (j1+j2 < nrbf12)) { + n += 1; + } + } + } + + return n; +} + +/** + * @brief Calculate the number of cross descriptors between two sets of descriptors and store the indices in two arrays. + * + * @param ind1 Pointer to the array of indices of the first set of descriptors. + * @param ind2 Pointer to the array of indices of the second set of descriptors. + * @param dabf1 Pointer to the array of degrees of angular basis functions of the first set of descriptors. + * @param nabf1 Number of angular basis functions in the first set of descriptors. + * @param nrbf1 Number of radial basis functions in the first set of descriptors. + * @param nebf1 Number of element interactions in the first set of descriptors. + * @param dabf2 Pointer to the array of degrees of angular basis functions of the second set of descriptors. + * @param nabf2 Number of angular basis functions in the second set of descriptors. + * @param nrbf2 Number of radial basis functions in the second set of descriptors. + * @param nebf2 Number of element interactions in the second set descriptors. + * @param dabf12 degree of angular basis functions for the cross descriptors + * @param nrbf12 number of radial basis functions for the cross descriptors + * @return int The number of cross descriptors between two sets of descriptors. + */ +int EAPOD::crossindices(int *ind1, int *ind2, int *dabf1, int nabf1, int nrbf1, int nebf1, + int *dabf2, int nabf2, int nrbf2, int nebf2, int dabf12, int nrbf12) +{ + int n = 0; + + // Loop over the first set of descriptors + for (int i1=0; i1= m1) && (i2 >= i1) && (a1 + a2 <= dabf12) && (j1+j2 < nrbf12)) { + ind1[n] = n1; + ind2[n] = n2; + n += 1; + } + } + } + + return n; +} + +void EAPOD::print_matrix(const char* desc, int m, int n, int* a, int lda ) +{ + int i, j; + printf( "\n %s\n", desc ); + + for( i = 0; i < m; i++ ) + { + for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] ); + printf( "\n" ); + } +} + +void EAPOD::print_matrix(const char* desc, int m, int n, double* a, int lda ) +{ + int i, j; + printf( "\n %s\n", desc ); + + for( i = 0; i < m; i++ ) + { + for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] ); + printf( "\n" ); + } +} + +void EAPOD::scalarproduct(double *d, double c, int N) +{ + for (int n=0; n species; + + double rin; + double rcut; + int true4BodyDesc; + + + int nelements; // number of elements + int pbc[3]; + int *elemindex ; + + int onebody; // one-body descriptors + int besseldegree; + int inversedegree; + int pdegree[2]; + int nbesselpars; + int timing; + double comptime[20]; + double besselparams[3]; + double *Phi ; // eigenvectors + double *Lambda ; // eigenvalues + double *coeff; // coefficients + //double *newcoeff ; // coefficients + double *tmpmem; + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + //int nNeighbors; // numbe of neighbors + int Mdesc; // number of base descriptors + + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors + double *bdd; // derivatives of the base descriptors with respect to the atomic positions + double *pd; // multi-environment descriptors + double *pdd; // derivative of the multi-environment descriptors with respect to the atomic positions + + int nproj; // number of elements in projection matrix (nComponents * Mdesc * nelements) + int ncentroids; // number of centroids (nComponents * nClusters * nelements) + + int Njmax; + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int nCoeffAll; // number of coefficients for all elements = (nl1 + Mdesc*nClusters)*nelements + int ncoeff; // number of coefficients in the input file + int ns; // number of snapshots for radial basis functions + int nd1, nd2, nd3, nd4, nd5, nd6, nd7, nd; // number of global descriptors + int nl1, nl2, nl3, nl4, nl5, nl6, nl7, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int P3, P4; // angular polynomial degrees + int K3, K4, Q4; // number of monomials + int *pn3, *pq3, *pc3; // arrays to compute 3-body angular basis functions + int *pq4, *pa4, *pb4, *pc4; // arrays to compute 3-body angular basis functions + int *tmpint; + int nintmem; // number of integers in tmpint array + int ndblmem; // number of doubles in tmpmem array + + // four-body descriptors + int *ind23, *ind32, nrbf23, nabf23, P23, n23, n32, nl23, nd23; + + // five-body descriptors + int *ind33, nrbf33, nabf33, P33, n33, nl33, nd33; + + // six-body descriptors + int *ind34, *ind43, nrbf34, nabf34, nabf43, P34, n34, n43, nl34, nd34; + + // seven-body descriptors + int *ind44, nrbf44, nabf44, P44, n44, nl44, nd44; + + int nld33, nld34, nld44, ngd33, ngd34, ngd44; + int *ind33l, *ind33r, *ind34l, *ind34r, *ind44l, *ind44r; + + EAPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file); + + EAPOD(LAMMPS *lmp) : Pointers(lmp){}; + ~EAPOD() override; + + void print_matrix(const char* desc, int m, int n, int* a, int lda ); + void print_matrix(const char* desc, int m, int n, double* a, int lda ); + + void read_pod_file(std::string pod_file); + int read_coeff_file(std::string coeff_file); + int read_projection_matrix(std::string proj_file); + int read_centroids(std::string centroids_file); + + int estimate_temp_memory(int Nj); + void free_temp_memory(); + void allocate_temp_memory(int Nj); + + //void mknewcoeff(); + + void mknewcoeff(double *c, int nc); + + void twobodydescderiv(double *d2, double *dd2, double *rbf, double *rbfx, + double *rbfy, double *rbfz, int *tj, int N); + + void threebodydesc(double *d3, double *sumU, int N); + + void threebodydescderiv(double *dd3, double *sumU, double *Ux, double *Uy, double *Uz, + int *atomtype, int N); + + void fourbodydescderiv(double *d4, double *dd4, double *sumU, double *Ux, double *Uy, double *Uz, + int *atomtype, int N); + + void descriptors(double *gd, double *gdd, double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void descriptors(double *gd, double *gdd, double *basedesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void peratombase_descriptors(double *bd, double *bdd, double *rij, double *temp, + int *ti, int *tj, int Nj); + + void peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors); + + void base_descriptors(double *basedesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void descriptors(double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + double peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); + + double energyforce(double *force, double *x, int *atomtype, int *alist, + int *jlist, int *pairnumsum, int natom); + + void tallyforce(double *force, double *fij, int *ai, int *aj, int N); + + void fourbodydesc23(double* d23, double* d2, double *d3); + void fourbodydescderiv23(double* dd23, double* d2, double *d3, double* dd2, double *dd3, int N); + + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, + int *ind1, int *ind2, int n12, int N); + +}; + +} // namespace LAMMPS_NS + +#endif + diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ef39962e0b..b21bb8cb37 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -15,9 +15,10 @@ Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL) ------------------------------------------------------------------------- */ + #include "fitpod_command.h" -#include "mlpod.h" +#include "eapod.h" #include "comm.h" #include "error.h" @@ -28,15 +29,18 @@ #include #include #include -#include +#include +#include +#include using namespace LAMMPS_NS; using MathSpecial::powint; -static constexpr int MAXLINE = 1024; +#define MAXLINE 1024 + static constexpr double SMALL = 1.0e-10; -FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), podptr(nullptr) +FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), fastpodptr(nullptr) { } @@ -46,48 +50,115 @@ void FitPOD::command(int narg, char **arg) std::string pod_file = std::string(arg[0]); // pod input file std::string data_file = std::string(arg[1]); // data input file - std::string coeff_file; // coefficient input file + std::string coeff_file, proj_file, cent_file; // coefficient input files if (narg > 2) coeff_file = std::string(arg[2]); // coefficient input file else coeff_file = ""; + if (narg > 3) + proj_file = std::string(arg[3]); // projection input file + else + proj_file = ""; + if (narg > 4) + cent_file = std::string(arg[4]); // centroid input file + else + cent_file = ""; + + fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); + + desc.nCoeffAll = fastpodptr->nCoeffAll; + desc.nClusters = fastpodptr->nClusters; + read_data_files(data_file, fastpodptr->species); - podptr = new MLPOD(lmp, pod_file, coeff_file); - read_data_files(data_file, podptr->pod.species); + estimate_memory_neighborstruct(traindata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); + estimate_memory_neighborstruct(testdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); + if (desc.nClusters > 1) estimate_memory_neighborstruct(envdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); + allocate_memory_neighborstruct(); + estimate_memory_fastpod(traindata); + estimate_memory_fastpod(testdata); + allocate_memory_descriptorstruct(fastpodptr->nCoeffAll); - if ((int) traindata.data_path.size() > 1) - allocate_memory(traindata); - else if ((int) testdata.data_path.size() > 1) - allocate_memory(testdata); + if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); + + if (compute_descriptors==0) { - // get POD coefficients from an input file + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + environment_cluster_calculation(envdata); + //error->all(FLERR, "stop after enviroment_cluster_calculation"); + memory->destroy(envdata.lattice); + memory->destroy(envdata.energy); + memory->destroy(envdata.stress); + memory->destroy(envdata.position); + memory->destroy(envdata.force); + memory->destroy(envdata.atomtype); + memory->destroy(envdata.we); + memory->destroy(envdata.wf); + } - if (coeff_file != "") podArrayCopy(desc.c, podptr->pod.coeff, podptr->pod.nd); + // compute POD coefficients using least-squares method - // compute POD coefficients using least-squares method + if (coeff_file == "") least_squares_fit(traindata); + //error->all(FLERR, "stop after least_squares_fit"); - least_squares_fit(traindata); + // calculate errors for the training data set - // calculate errors for the training data set + if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) ) + error_analysis(traindata, desc.c); - if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) ) - error_analysis(traindata, desc.c); + //error->all(FLERR, "stop after error_analysis"); - // calculate errors for the test data set + // calculate energy and force for the training data set - if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) - error_analysis(testdata, desc.c); + if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) + energyforce_calculation(traindata, desc.c); - // calculate energy and force for the training data set + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0))) + { + // calculate errors for the test data set - if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) - energyforce_calculation(traindata, desc.c); + if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) { + error_analysis(testdata, desc.c); + } - // calculate energy and force for the test data set + // calculate energy and force for the test data set - if ((testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path) ) - energyforce_calculation(testdata, desc.c); + if ((testdata.test_analysis) && (testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) + energyforce_calculation(testdata, desc.c); + + // deallocate testing data + + if ((int) testdata.data_path.size() > 1 && (testdata.test_analysis) && (testdata.fraction > 0) ){ + memory->destroy(testdata.lattice); + memory->destroy(testdata.energy); + memory->destroy(testdata.stress); + memory->destroy(testdata.position); + memory->destroy(testdata.force); + memory->destroy(testdata.atomtype); + memory->destroy(testdata.we); + memory->destroy(testdata.wf); + } + } + } + else if (compute_descriptors>0) { + // compute and save POD descriptors + descriptors_calculation(traindata); + + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0))) + { + if ((int) testdata.data_path.size() > 1){ + descriptors_calculation(testdata); + memory->destroy(testdata.lattice); + memory->destroy(testdata.energy); + memory->destroy(testdata.stress); + memory->destroy(testdata.position); + memory->destroy(testdata.force); + memory->destroy(testdata.atomtype); + memory->destroy(testdata.we); + memory->destroy(testdata.wf); + } + } + } // deallocate training data @@ -98,44 +169,36 @@ void FitPOD::command(int narg, char **arg) memory->destroy(traindata.position); memory->destroy(traindata.force); memory->destroy(traindata.atomtype); - } - - // deallocate testing data - - if ((int) testdata.data_path.size() > 1 && (testdata.data_path != traindata.data_path)){ - memory->destroy(testdata.lattice); - memory->destroy(testdata.energy); - memory->destroy(testdata.stress); - memory->destroy(testdata.position); - memory->destroy(testdata.force); - memory->destroy(testdata.atomtype); + memory->destroy(traindata.we); + memory->destroy(traindata.wf); } // deallocate descriptors - memory->destroy(desc.gd); - memory->destroy(desc.gdd); memory->destroy(desc.A); memory->destroy(desc.b); memory->destroy(desc.c); - memory->destroy(desc.tmpint); - - // deallocate neighbor data + memory->destroy(desc.bd); + memory->destroy(desc.pd); + memory->destroy(desc.gd); + memory->destroy(desc.gdd); + // // deallocate neighbor data memory->destroy(nb.alist); memory->destroy(nb.pairnum); memory->destroy(nb.pairnum_cumsum); memory->destroy(nb.pairlist); memory->destroy(nb.y); - delete podptr; + + delete fastpodptr; } -/* ---------------------------------------------------------------------- */ - int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, - std::string &file_extension, std::string &test_path, + std::string &file_extension, std::string &env_path, std::string &test_path, std::string &training_path, std::string &filenametag, - const std::string &data_file) + const std::string &data_file, std::string &group_weight_type, + std::unordered_map &we_map, + std::unordered_map &wf_map) { int precision = 8; @@ -150,8 +213,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, // loop through lines of training data file and parse keywords - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE],*ptr; int eof = 0; while (true) { if (comm->me == 0) { @@ -177,7 +239,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (words.size() == 0) continue; - const auto &keywd = words[0]; + auto keywd = words[0]; if (words.size() != 2) error->one(FLERR,"Improper POD file.", utils::getsyserror()); @@ -197,6 +259,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (keywd == "randomize_test_data_set") fitting_weights[10] = utils::numeric(FLERR,words[1],false,lmp); if (keywd == "fitting_regularization_parameter") fitting_weights[11] = utils::numeric(FLERR,words[1],false,lmp); if (keywd == "precision_for_pod_coefficients") precision = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "save_pod_descriptors") save_descriptors = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "compute_pod_descriptors") compute_descriptors = utils::inumeric(FLERR,words[1],false,lmp); // other settings @@ -204,7 +268,64 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (keywd == "file_extension") file_extension = words[1]; if (keywd == "path_to_training_data_set") training_path = words[1]; if (keywd == "path_to_test_data_set") test_path = words[1]; + if (keywd == "path_to_enviroment_configuration_set") env_path = words[1]; if (keywd == "basename_for_output_files") filenametag = words[1]; + + // group weight table + if (keywd == "group_weights") group_weight_type = words[1]; + if (std::strcmp(group_weight_type.c_str(), "table") == 0){ + // Read the table as a hash map. + // Get next line. + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpdata); + if (ptr == nullptr) { + eof = 1; + fclose(fpdata); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + // Tokenize. + //std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + int numwords = words.size(); + + // Loop over group table entries. + while (numwords == 3){ + + // Insert in map. + double we = atof(words[1].c_str()); + we_map[words[0]] = atof(words[1].c_str()); + double wf = atof(words[2].c_str()); + wf_map[words[0]] = atof(words[2].c_str()); + + // Get next line. + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpdata); + if (ptr == nullptr) { + eof = 1; + fclose(fpdata); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + // Tokenize. + //std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &) { + // ignore + } + numwords = words.size(); + } + + } } if (comm->me == 0) { @@ -213,6 +334,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "file extension: {}\n", file_extension); utils::logmesg(lmp, "path to training data set: {}\n", training_path); utils::logmesg(lmp, "path to test data set: {}\n", test_path); + utils::logmesg(lmp, "path to enviroment configuration set: {}\n", env_path); + utils::logmesg(lmp, "basename for output files: {}\n", filenametag); utils::logmesg(lmp, "training fraction: {}\n", fitting_weights[7]); utils::logmesg(lmp, "test fraction: {}\n", fitting_weights[8]); utils::logmesg(lmp, "randomize training data set: {}\n", fitting_weights[9]); @@ -224,14 +347,15 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "fitting weight for energy: {}\n", fitting_weights[0]); utils::logmesg(lmp, "fitting weight for force: {}\n", fitting_weights[1]); utils::logmesg(lmp, "fitting weight for stress: {}\n", fitting_weights[2]); - utils::logmesg(lmp, "fitting regularization parameter: {}\n", fitting_weights[11]); + utils::logmesg(lmp, "save pod descriptors: {}\n", save_descriptors); + utils::logmesg(lmp, "compute pod descriptors: {}\n", compute_descriptors); utils::logmesg(lmp, "**************** End of Data File ****************\n"); } return precision; } -void FitPOD::get_exyz_files(std::vector& files, const std::string &datapath, +void FitPOD::get_exyz_files(std::vector& files, std::vector &group_names, const std::string &datapath, const std::string &extension) { auto allfiles = platform::list_directory(datapath); @@ -239,6 +363,11 @@ void FitPOD::get_exyz_files(std::vector& files, const std::string & for (const auto &fname : allfiles) { if (utils::strmatch(fname, fmt::format(".*\\.{}$", extension))) files.push_back(datapath + platform::filepathsep + fname); + int start_pos_erase = fname.find(extension) - 1; + int ext_size = extension.size() + 1; + //std::string substr = fname.erase(start_pos_erase, ext_size); + std::string substr = fname.substr(0, start_pos_erase); + group_names.push_back(substr); } } @@ -252,8 +381,7 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE],*ptr; int eof = 0; int num_configs = 0; num_atom_sum = 0; @@ -313,8 +441,8 @@ int FitPOD::get_number_atoms(std::vector& num_atom, std::vector &num_a return num_atom_all; } -void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, - int *atomtype, std::string file, std::vector species) +void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, double *pos, double *forces, + int *atomtype, std::string file, std::vector species, double we_group, double wf_group) { std::string filename = std::move(file); @@ -325,8 +453,7 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE] = {'\0'}; - char *ptr; + char line[MAXLINE],*ptr; int eof = 0; int cfi = 0; int nat = 0; @@ -385,54 +512,62 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou } } - // find the word containing "energy" + if (compute_descriptors == 0) { - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("nergy") != std::string::npos; }); + // find the word containing "energy" - // get index of element from iterator + it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("nergy") != std::string::npos; }); - index = std::distance(words.begin(), it); + // get index of element from iterator - if (words[index].find("=") != std::string::npos) { + index = std::distance(words.begin(), it); - // energy is after "=" inside this string + if (words[index].find("=") != std::string::npos) { - std::size_t found = words[index].find("="); - energy[cfi] = utils::numeric(FLERR,words[index].substr(found+1),false,lmp); - } else { + // energy is after "=" inside this string - // energy is at index + 2 + std::size_t found = words[index].find("="); + energy[cfi] = utils::numeric(FLERR,words[index].substr(found+1),false,lmp); + } else { - energy[cfi] = utils::numeric(FLERR,words[index+2],false,lmp); + // energy is at index + 2 - } - - // find the word containing "stress" - - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("tress") != std::string::npos; }); - - // get index of element from iterator - - index = std::distance(words.begin(), it); - - if (words[index].find("=") != std::string::npos) { - - // stress numbers start at index + 1 - - for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + energy[cfi] = utils::numeric(FLERR,words[index+2],false,lmp); } - } else { - // lattice numbers start at index + 2 + // find the word containing "stress" - for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("tress") != std::string::npos; }); + + // get index of element from iterator + + index = std::distance(words.begin(), it); + + if (index < std::distance(words.begin(), words.end())) { + if (words[index].find("=") != std::string::npos) { + + // stress numbers start at index + 1 + + for (int k = 0; k < 9; k++) { + stress[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + } + } else { + + // lattice numbers start at index + 2 + + for (int k = 0; k < 9; k++) { + stress[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + } + } } } + // set fitting weights for this config + + we[cfi] = we_group; + wf[cfi] = wf_group; + cfi += 1; - } // loop over atoms @@ -443,18 +578,25 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou if (species[ii] == words[0]) atomtype[nat] = ii+1; - for (int k = 0; k < 6; k++) { - if (k <= 2) pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); - if (k > 2 ) forces[k-3 + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + if (compute_descriptors> 0) { + for (int k = 0; k < 3; k++) + pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); } + else { + for (int k = 0; k < 6; k++) { + if (k <= 2) pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + if (k > 2 ) forces[k-3 + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + } + } + nat += 1; } } } -void FitPOD::get_data(datastruct &data, const std::vector& species) +void FitPOD::get_data(datastruct &data, const std::vector &species) { - get_exyz_files(data.data_files, data.data_path, data.file_extension); + get_exyz_files(data.data_files, data.group_names, data.data_path, data.file_extension); data.num_atom_sum = get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files); data.num_config_sum = data.num_atom.size(); size_t maxname = 9; @@ -486,18 +628,35 @@ void FitPOD::get_data(datastruct &data, const std::vector& species) memory->create(data.lattice, 9*n, "fitpod:lattice"); memory->create(data.stress, 9*n, "fitpod:stress"); memory->create(data.energy, n, "fitpod:energy"); + // Group weights have same size as energy. + memory->create(data.we, n, "fitpod:we"); + memory->create(data.wf, n, "fitpod:wf"); + n = data.num_atom_sum; memory->create(data.position, 3*n, "fitpod:position"); memory->create(data.force, 3*n, "fitpod:force"); memory->create(data.atomtype, n, "fitpod:atomtype"); + double we_group, wf_group; // group weights int nfiles = data.data_files.size(); // number of files int nconfigs = 0; int natoms = 0; for (int i=0; i FitPOD::shuffle(int start_in, int end_in, int num_in) for (int i = 0; i shuffle_vec(num_in); for (int i = 0; icreate(newdata.lattice, 9*n, "fitpod:newdata_lattice"); memory->create(newdata.stress, 9*n, "fitpod:newdata_stress"); memory->create(newdata.energy, n, "fitpod:newdata_energy"); - n = data.num_atom_sum; + // Group weights have same size as energy. + memory->create(newdata.we, n, "fitpod:we"); + memory->create(newdata.wf, n, "fitpod:wf"); + + n = newdata.num_atom_sum; memory->create(newdata.position, 3*n, "fitpod:newdata_position"); memory->create(newdata.force, 3*n, "fitpod:newdata_force"); memory->create(newdata.atomtype, n, "fitpod:newdata_atomtype"); @@ -673,6 +837,8 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) double *force = &data.force[dim*natom_cumsum]; newdata.energy[cn] = data.energy[ci]; + newdata.we[cn] = data.we[ci]; + newdata.wf[cn] = data.wf[ci]; for (int j=0; j<9; j++) { newdata.stress[j+9*cn] = data.stress[j+9*ci]; newdata.lattice[j+9*cn] = data.lattice[j+9*ci]; @@ -719,8 +885,8 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectordestroy(data.atomtype); } - if (((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) { + testdata.fraction = traindata.fitting_weights[8]; + testdata.test_analysis = traindata.test_analysis; + testdata.filenametag = traindata.filenametag; + + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + envdata.filenametag = traindata.filenametag; + envdata.file_format = traindata.file_format; + envdata.file_extension = traindata.file_extension; + int tmp = compute_descriptors; + compute_descriptors = 1; + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Enviroment Configuration Set ****************\n"); + get_data(envdata, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Enviroment Configuration Set ****************\n"); + compute_descriptors = tmp; + } + + if ((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0)) { + testdata.data_path = traindata.data_path; + } + else if (((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) && (testdata.test_analysis)) { testdata.training = 0; testdata.file_format = traindata.file_format; testdata.file_extension = traindata.file_extension; testdata.training_analysis = traindata.training_analysis; - testdata.test_analysis = traindata.test_analysis; testdata.training_calculation = traindata.training_calculation; testdata.test_calculation = traindata.test_calculation; - testdata.fraction = traindata.fitting_weights[8]; testdata.randomize = (int) traindata.fitting_weights[10]; - if (comm->me == 0) - utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); - get_data(testdata, species); - if (comm->me == 0) - utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + + if (testdata.fraction >= 1.0) { + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); + get_data(testdata, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + } + else { + datastruct datatm; + testdata.copydatainfo(datatm); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n"); + get_data(datatm, species); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin of Select Test Data Set ****************\n"); + select_data(testdata, datatm); + if (comm->me == 0) + utils::logmesg(lmp, "**************** End of Select Test Data Set ****************\n"); + + memory->destroy(datatm.lattice); + memory->destroy(datatm.energy); + memory->destroy(datatm.stress); + memory->destroy(datatm.position); + memory->destroy(datatm.force); + memory->destroy(datatm.atomtype); + } } else { testdata.data_path = traindata.data_path; - } + } } int FitPOD::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx) @@ -868,34 +1079,10 @@ int FitPOD::podfullneighborlist(double *y, int *alist, int *neighlist, int *numn return nn; } -void FitPOD::allocate_memory(const datastruct &data) +void FitPOD::estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements) { - int nd = podptr->pod.nd; - memory->create(desc.gd, nd, "fitpod:desc_gd"); - memory->create(desc.A, nd*nd, "fitpod:desc_A"); - memory->create(desc.b, nd, "fitpod:desc_b"); - memory->create(desc.c, nd, "fitpod:desc_c"); - podArraySetValue(desc.A, 0.0, nd*nd); - podArraySetValue(desc.b, 0.0, nd); - podArraySetValue(desc.c, 0.0, nd); - int dim = 3; int natom_max = data.num_atom_max; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nelements = podptr->pod.nelements; - int nbesselpars = podptr->pod.nbesselpars; - int nrbf2 = podptr->pod.nbf2; - int nabf3 = podptr->pod.nabf3; - int nrbf3 = podptr->pod.nrbf3; - int *pdegree2 = podptr->pod.twobody; - int *pdegree3 = podptr->pod.threebody; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; - - int Nj=0, Nij=0; int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0; for (int ci=0; ci<(int) data.num_atom.size(); ci++) @@ -917,22 +1104,53 @@ void FitPOD::allocate_memory(const datastruct &data) np = MAX(np, natom*natom*nl); } - memory->create(nb.y, ny, "fitpod:nb_y"); - memory->create(nb.alist, na, "fitpod:nb_alist"); - memory->create(nb.pairnum, natom_max, "fitpod:nb_pairnum"); - memory->create(nb.pairnum_cumsum, natom_max+1, "fitpod:nb_pairnum_cumsum"); - memory->create(nb.pairlist, np, "fitpod:nb_pairlist"); - - nb.natom_max = natom_max; + nb.natom_max = MAX(nb.natom_max, natom_max); nb.sze = nelements*nelements; - nb.sza = na; - nb.szy = ny; - nb.szp = np; + nb.sza = MAX(nb.sza, na); + nb.szy = MAX(nb.szy, ny); + nb.szp = MAX(nb.szp, np); +} - if (comm->me == 0) - utils::logmesg(lmp,"**************** Begin of Memory Allocation ****************\n"); +void FitPOD::allocate_memory_neighborstruct() +{ + memory->create(nb.y, nb.szy, "fitpod:nb_y"); + memory->create(nb.alist, nb.sza, "fitpod:nb_alist"); + memory->create(nb.pairnum, nb.natom_max, "fitpod:nb_pairnum"); + memory->create(nb.pairnum_cumsum, nb.natom_max+1, "fitpod:nb_pairnum_cumsum"); + memory->create(nb.pairlist, nb.szp, "fitpod:nb_pairlist"); +} - int szd = 0, szi=0, szsnap=0; +void FitPOD::allocate_memory_descriptorstruct(int nCoeffAll) +{ + memory->create(desc.bd, nb.natom_max*fastpodptr->Mdesc, "fitpod:desc_ld"); + memory->create(desc.pd, nb.natom_max*fastpodptr->nClusters, "fitpod:desc_ld"); + memory->create(desc.gd, nCoeffAll, "fitpod:desc_gd"); + memory->create(desc.A, nCoeffAll*nCoeffAll, "fitpod:desc_A"); + memory->create(desc.b, nCoeffAll, "fitpod:desc_b"); + memory->create(desc.c, nCoeffAll, "fitpod:desc_c"); + memory->create(desc.gdd, desc.szd, "fitpod:desc_gdd"); + podArraySetValue(desc.A, 0.0, nCoeffAll*nCoeffAll); + podArraySetValue(desc.b, 0.0, nCoeffAll); + podArraySetValue(desc.c, 0.0, nCoeffAll); + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of Memory Allocation ****************\n"); + utils::logmesg(lmp, "maximum number of atoms in periodic domain: {}\n", nb.natom_max); + utils::logmesg(lmp, "maximum number of atoms in extended domain: {}\n", nb.sza); + utils::logmesg(lmp, "maximum number of neighbors in extended domain: {}\n", nb.szp); + utils::logmesg(lmp, "size of double memory: {}\n", desc.szd); + utils::logmesg(lmp, "size of descriptor matrix: {} x {}\n", nCoeffAll, nCoeffAll); + utils::logmesg(lmp, "**************** End of Memory Allocation ****************\n"); + } +} + +void FitPOD::estimate_memory_fastpod(const datastruct &data) +{ + int dim = 3; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; + + int Nij=0, Nijmax=0; for (int ci=0; ci<(int) data.num_atom.size(); ci++) { int natom = data.num_atom[ci]; @@ -944,57 +1162,17 @@ void FitPOD::allocate_memory(const datastruct &data) double *a3 = &lattice[6]; Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, a3, rcut, pbc, natom); - - int ns2 = pdegree2[0]*nbesselpars + pdegree2[1]; - int ns3 = pdegree3[0]*nbesselpars + pdegree3[1]; - - int szd1 = 3*Nij+ (1+dim)*Nij*MAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7; - int szi1 = 6*Nij + 2*natom+1 + (Nj-1)*Nj; - szd = MAX(szd, szd1); - szi = MAX(szi, szi1); - - if (podptr->sna.twojmax>0) { - szd1 = 0; - szd1 += Nij*dim; // rij - szd1 += MAX(2*podptr->sna.idxu_max*Nij, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*natom); // (Ur, Ui) and (Zr, Zi) - szd1 += 2*podptr->sna.idxu_max*dim*Nij; // dUr, dUi - szd1 += MAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*Nij, 2*podptr->sna.idxu_max*podptr->sna.nelements*natom); // dblist and (Utotr, Utoti) - szsnap = MAX(szsnap, szd1); - } + Nijmax = MAX(Nijmax, Nij); } - szd = MAX(szsnap, szd); - szd = MAX(natom_max*(nd1+nd2+nd3+nd4) + szd, dim*natom_max*(nd-nd1-nd2-nd3-nd4)); - szd = dim*natom_max*(nd1+nd2+nd3+nd4) + szd; - - // gdd includes linear descriptors derivatives, quadratic descriptors derivatives and temporary memory - - memory->create(desc.gdd, szd, "fitpod:desc_gdd"); - memory->create(desc.tmpint, szi, "fitpod:desc_tmpint"); - desc.szd = szd; - desc.szi = szi; - - if (comm->me == 0) { - utils::logmesg(lmp, "maximum number of atoms in periodic domain: {}\n", natom_max); - utils::logmesg(lmp, "maximum number of atoms in extended domain: {}\n", nb.sza); - utils::logmesg(lmp, "maximum number of neighbors in extended domain: {}\n", nb.szp); - utils::logmesg(lmp, "size of double memory: {}\n", szd); - utils::logmesg(lmp, "size of int memory: {}\n", szi); - utils::logmesg(lmp, "size of descriptor matrix: {} x {}\n", nd, nd); - utils::logmesg(lmp, "**************** End of Memory Allocation ****************\n"); - } + desc.szd = MAX(desc.szd, 3*Nijmax*fastpodptr->nCoeffAll); } -void FitPOD::linear_descriptors(const datastruct &data, int ci) +void FitPOD::local_descriptors_fastpod(const datastruct &data, int ci) { int dim = 3; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; @@ -1006,162 +1184,256 @@ void FitPOD::linear_descriptors(const datastruct &data, int ci) double *a3 = &lattice[6]; // neighbor list - int Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); - - int *tmpint = &desc.tmpint[0]; - double *tmpmem = &desc.gdd[dim*natom*nd1234+natom*nd1234]; - podptr->linear_descriptors(desc.gd, desc.gdd, nb.y, tmpmem, atomtype, nb.alist, - nb.pairlist, nb.pairnum, nb.pairnum_cumsum, tmpint, natom, Nij); + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, + position, a1, a2, a3, rcut, pbc, natom); + if (desc.nClusters > 1) { + fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, desc.pd, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); + } + else { + fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); + } } -void FitPOD::quadratic_descriptors(const datastruct &data, int ci) +void FitPOD::base_descriptors_fastpod(const datastruct &data, int ci) { int dim = 3; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; + int natom = data.num_atom[ci]; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd123 = nd1+nd2+nd3; - int nd1234 = nd1+nd2+nd3+nd4; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + double *position = &data.position[dim*natom_cumsum]; + double *lattice = &data.lattice[9*ci]; + double *a1 = &lattice[0]; + double *a2 = &lattice[3]; + double *a3 = &lattice[6]; - double *fatom2 = &desc.gdd[dim*natom*(nd1)]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; + // neighbor list + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, + position, a1, a2, a3, rcut, pbc, natom); - // global descriptors for four-body quadratic22 potential - - if (nd22 > 0) { - int nq2 = podptr->pod.quadratic22[0]*podptr->pod.nc2; - podptr->quadratic_descriptors(&desc.gd[nd1234], &desc.gdd[dim*natom*nd1234], - &desc.gd[nd1], fatom2, nq2, dim*natom); - } - - // global descriptors for four-body quadratic23 potential - - if (nd23 > 0) { - int nq2 = podptr->pod.quadratic23[0]*podptr->pod.nc2; - int nq3 = podptr->pod.quadratic23[1]*podptr->pod.nc3; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22], &desc.gdd[dim*natom*(nd1234+nd22)], - &desc.gd[nd1], &desc.gd[nd1+nd2], fatom2, fatom3, nq2, nq3, dim*natom); - } - - // global descriptors for five-body quadratic24 potential - - if (nd24 > 0) { - int nq2 = podptr->pod.quadratic24[0]*podptr->pod.nc2; - int nq4 = podptr->pod.quadratic24[1]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23], &desc.gdd[dim*natom*(nd1234+nd22+nd23)], - &desc.gd[nd1], &desc.gd[nd1+nd2+nd3], fatom2, fatom4, nq2, nq4, dim*natom); - } - - // global descriptors for five-body quadratic33 potential - - if (nd33 > 0) { - int nq3 = podptr->pod.quadratic33[0]*podptr->pod.nc3; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24)], - &desc.gd[nd1+nd2], fatom3, nq3, dim*natom); - } - - // global descriptors for six-body quadratic34 potential - - if (nd34 > 0) { - int nq3 = podptr->pod.quadratic34[0]*podptr->pod.nc3; - int nq4 = podptr->pod.quadratic34[1]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33)], - &desc.gd[nd1+nd2], &desc.gd[nd1+nd2+nd3], fatom3, fatom4, nq3, nq4, dim*natom); - } - - // global descriptors for seven-body quadratic44 potential - - if (nd44 > 0) { - int nq4 = podptr->pod.quadratic44[0]*podptr->pod.nc4; - podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33+nd34], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33+nd34)], - &desc.gd[nd1+nd2+nd3], fatom4, nq4, dim*natom); - } - - // normalize quadratic descriptors - - for (int i=0; i<(nd22+nd23+nd24+nd33+nd34+nd44); i++) - desc.gd[nd1234+i] = desc.gd[nd1234+i]/(natom); - - for (int i=0; ibase_descriptors(desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); } -void FitPOD::cubic_descriptors(const datastruct &data, int ci) +void FitPOD::descriptors_calculation(const datastruct &data) { - int dim = 3; - int natom = data.num_atom[ci]; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd234 = podptr->pod.nd234; - int nd333 = podptr->pod.nd333; - int nd444 = podptr->pod.nd444; - int nd123 = nd1+nd2+nd3; - int nd1234 = nd1+nd2+nd3+nd4; + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin Calculating Descriptors ****************\n"); - // global descriptors for seven-body cubic234 potential - if (nd234 > 0) { - int nq2 = podptr->pod.cubic234[0]*podptr->pod.nc2; - int nq3 = podptr->pod.cubic234[1]*podptr->pod.nc3; - int nq4 = podptr->pod.cubic234[2]*podptr->pod.nc4; - int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44; - double *eatom2 = &desc.gd[nd1]; - double *eatom3 = &desc.gd[nd1+nd2]; - double *eatom4 = &desc.gd[nd123]; - double *fatom2 = &desc.gdd[dim*natom*(nd1)]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; - podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], - eatom2, eatom3, eatom4, fatom2, fatom3, fatom4, nq2, nq3, nq4, dim*natom); + // loop over each configuration in the training data set + + double sz[2]; + for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + + if ((ci % 100)==0) { + if (comm->me == 0) + utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + } + + if ((ci % comm->nprocs) == comm->me) { + + // compute local POD descriptors + local_descriptors_fastpod(data, ci); + + std::string filename0 = data.data_path + "/basedescriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp0 = fopen(filename0.c_str(), "wb"); + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) fastpodptr->Mdesc; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp0); + fwrite( reinterpret_cast( desc.bd ), sizeof(double) * (data.num_atom[ci]*fastpodptr->Mdesc), 1, fp0); + fclose(fp0); + + if (desc.nClusters>1) { + std::string filename1 = data.data_path + "/environmentdescriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp1 = fopen(filename1.c_str(), "wb"); + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) fastpodptr->nClusters; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp1); + fwrite( reinterpret_cast( desc.pd ), sizeof(double) * (data.num_atom[ci]*fastpodptr->nClusters), 1, fp1); + fclose(fp1); + } + + std::string filename = data.data_path + "/globaldescriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp = fopen(filename.c_str(), "wb"); + + sz[0] = (double) data.num_atom[ci]; + sz[1] = (double) desc.nCoeffAll; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( desc.gd ), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (compute_descriptors==2) { + fwrite( reinterpret_cast( desc.gdd ), sizeof(double) * (3*data.num_atom[ci]*desc.nCoeffAll), 1, fp); + } + fclose(fp); + } } - // global descriptors for seven-body cubic333 potential + if (comm->me == 0) + utils::logmesg(lmp, "**************** End Calculating Descriptors ****************\n"); +} - if (nd333 > 0) { - int nq3 = podptr->pod.cubic333[0]*podptr->pod.nc3; - int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234; - double *eatom3 = &desc.gd[nd1+nd2]; - double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)]; - podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], - eatom3, fatom3, nq3, dim*natom); +void FitPOD::environment_cluster_calculation(const datastruct &data) +{ + if (comm->me == 0) + utils::logmesg(lmp, "**************** Begin Calculating Enviroment Descriptor Matrix ****************\n"); + + //printf("number of configurations = %d\n", (int) data.num_atom.size()); + + int nComponents = fastpodptr->nComponents; + int Mdesc = fastpodptr->Mdesc; + int nClusters = fastpodptr->nClusters; + int nelements = fastpodptr->nelements; + memory->create(fastpodptr->Centroids, nClusters*nComponents*nelements, "fitpod:centroids"); + memory->create(fastpodptr->Proj, Mdesc*nComponents*nelements, "fitpod:P"); + + int nAtoms = 0; + int nTotalAtoms = 0; + for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; + nTotalAtoms += data.num_atom[ci]; } - // global descriptors for ten-body cubic444 potential + double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); + double *pca = (double *) malloc(nAtoms*nComponents*sizeof(double)); + double *A = (double *) malloc(Mdesc*Mdesc*sizeof(double)); + double *b = (double *) malloc(Mdesc*sizeof(double)); + double *Lambda = (double *) malloc(Mdesc*nelements*sizeof(double)); + int *clusterSizes = (int *) malloc(nClusters*nelements*sizeof(int)); + int *assignments = (int *) malloc(nAtoms*sizeof(int)); + int *nElemAtoms = (int *) malloc(nelements*sizeof(int)); + int *nElemAtomsCumSum = (int *) malloc((1+nelements)*sizeof(int)); + int *nElemAtomsCount = (int *) malloc(nelements*sizeof(int)); - if (nd444 > 0) { - int nq4 = podptr->pod.cubic444[0]*podptr->pod.nc4; - int np4 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333; - double *eatom4 = &desc.gd[nd123]; - double *fatom4 = &desc.gdd[dim*natom*(nd123)]; - podptr->cubic_descriptors(&desc.gd[np4], &desc.gdd[dim*natom*(np4)], - eatom4, fatom4, nq4, dim*natom); + char chn = 'N'; + char cht = 'T'; + char chv = 'V'; + char chu = 'U'; + double alpha = 1.0, beta = 0.0; + + for (int elem=0; elem < nelements; elem++) { + nElemAtoms[elem] = 0; // number of atoms for this element + } + for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + if ((ci % comm->nprocs) == comm->me) { + int natom = data.num_atom[ci]; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + for (int n=0; npod.nd; - for (int i=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); ime == 0) + utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + } - for (int i=dim*natom*(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); inprocs) == comm->me) { + base_descriptors_fastpod(data, ci); + + // basedescmatrix is a Mdesc x nAtoms matrix + int natom = data.num_atom[ci]; + int natom_cumsum = data.num_atom_cumsum[ci]; + int *atomtype = &data.atomtype[natom_cumsum]; + for (int n=0; nProj[nComponents*Mdesc*elem]; + double *centroids = &fastpodptr->Centroids[nComponents*nClusters*elem]; + + // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); + + MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); + + if (comm->me == 0) + savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); + + // Calculate eigenvalues and eigenvectors of A + int lwork = Mdesc * Mdesc; // the length of the array work, lwork >= max(1,3*N-1) + int info = 1; // = 0: successful exit + double work[lwork]; + + DSYEV(&chv, &chu, &Mdesc, A, &Mdesc, b, work, &lwork, &info); + + // order eigenvalues and eigenvectors from largest to smallest + for (int i=0; ime == 0) { + savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); + savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); + } + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); + saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + } + + savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); + savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + + free(basedescmatrix); + free(pca); + free(A); + free(b); + free(clusterSizes); + free(Lambda); + free(assignments); + free(nElemAtoms); + free(nElemAtomsCumSum); + free(nElemAtomsCount); + + if (comm->me == 0) + utils::logmesg(lmp, "**************** End Calculating Enviroment Descriptor Matrix ****************\n"); } void FitPOD::least_squares_matrix(const datastruct &data, int ci) @@ -1169,15 +1441,15 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) int dim = 3; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; - int nd = podptr->pod.nd; + int nCoeffAll = desc.nCoeffAll; int nforce = dim*natom; // compute energy weight and force weight double normconst = 1.0; if (data.normalizeenergy==1) normconst = 1.0/natom; - double we = data.fitting_weights[0]; - double wf = data.fitting_weights[1]; + double we = data.we[ci]; + double wf = data.wf[ci]; double we2 = (we*we)*(normconst*normconst); double wf2 = (wf*wf); @@ -1188,7 +1460,7 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) // least-square matrix for all descriptors: A = A + (we*we)*(gd^T * gd) - podKron(desc.A, desc.gd, desc.gd, we2, nd, nd); + podKron(desc.A, desc.gd, desc.gd, we2, nCoeffAll, nCoeffAll); // least-square matrix for all descriptors derivatives: A = A + (wf*wf) * (gdd^T * gdd) @@ -1196,18 +1468,17 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) char chn = 'N'; double one = 1.0; int inc1 = 1; - DGEMM(&cht, &chn, &nd, &nd, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nd); + DGEMM(&cht, &chn, &nCoeffAll, &nCoeffAll, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nCoeffAll); // least-square vector for all descriptors: b = b + (we*we*energy)*gd double wee = we2*energy; - for (int i = 0; i< nd; i++) + for (int i = 0; i< nCoeffAll; i++) desc.b[i] += wee*desc.gd[i]; // least-square vector for all descriptors derivatives: b = b + (wf*wf) * (gdd^T * f) - DGEMV(&cht, &nforce, &nd, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1); - + DGEMV(&cht, &nforce, &nCoeffAll, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1); } void FitPOD::least_squares_fit(const datastruct &data) @@ -1227,16 +1498,17 @@ void FitPOD::least_squares_fit(const datastruct &data) if ((ci % comm->nprocs) == comm->me) { // compute linear POD descriptors + local_descriptors_fastpod(data, ci); - linear_descriptors(data, ci); - - // compute quadratic POD descriptors - - quadratic_descriptors(data, ci); - - // compute cubic POD descriptors - - cubic_descriptors(data, ci); + if (save_descriptors > 0) { + std::string filename = data.data_path + "/descriptors_config" + std::to_string(ci+1) + ".bin"; + FILE *fp = fopen(filename.c_str(), "wb"); + fwrite( reinterpret_cast( desc.gd ), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (save_descriptors==2) { + fwrite( reinterpret_cast( desc.gdd ), sizeof(double) * (3*data.num_atom[ci]*desc.nCoeffAll), 1, fp); + } + fclose(fp); + } // assemble the least-squares linear system @@ -1244,59 +1516,62 @@ void FitPOD::least_squares_fit(const datastruct &data) } } - int nd = podptr->pod.nd; + int nCoeffAll = desc.nCoeffAll; - MPI_Allreduce(MPI_IN_PLACE, desc.b, nd, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(MPI_IN_PLACE, desc.A, nd*nd, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, desc.b, nCoeffAll, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, desc.A, nCoeffAll*nCoeffAll, MPI_DOUBLE, MPI_SUM, world); if (comm->me == 0) { // symmetrize A - for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); - - maxb = 1.0/maxb; - for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); +// +// maxb = 1.0/maxb; +// for (int i = 0; imknewcoeff(desc.c, nCoeffAll); if (comm->me == 0) { // save coefficients into a text file std::string filename = data.filenametag + "_coefficients" + ".pod"; FILE *fp = fopen(filename.c_str(), "w"); - fmt::print(fp, "POD_coefficients: {}\n", nd); - for (int count = 0; count < nd; count++) { + fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); + for (int count = 0; count < nCoeffAll; count++) { fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); } fclose(fp); @@ -1304,12 +1579,24 @@ void FitPOD::least_squares_fit(const datastruct &data) } } -double FitPOD::energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci) +double latticevolume(double *lattice) +{ + double *v1 = &lattice[0]; + double *v2 = &lattice[3]; + double *v3 = &lattice[6]; + + double b0 = v1[1] * v2[2] - v1[2] * v2[1]; + double b1 = v1[2] * v2[0] - v1[0] * v2[2]; + double b2 = v1[0] * v2[1] - v1[1] * v2[0]; + + return (b0*v3[0] + b1*v3[1] + b2*v3[2]); +} + +double FitPOD::energyforce_calculation_fastpod(double *force, const datastruct &data, int ci) { int dim = 3; - int *pbc = podptr->pod.pbc; - double rcut = podptr->pod.rcut; - int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; + int *pbc = fastpodptr->pbc; + double rcut = fastpodptr->rcut; int natom = data.num_atom[ci]; int natom_cumsum2 = data.num_atom_cumsum[ci]; @@ -1320,26 +1607,11 @@ double FitPOD::energyforce_calculation(double *force, double *coeff, const datas double *a2 = &lattice[3]; double *a3 = &lattice[6]; - // neighbor list + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, + position, a1, a2, a3, rcut, pbc, natom); - int Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); - - double *tmpmem = &desc.gdd[0]; - int *tmpint = &desc.tmpint[0]; - double *rij = &tmpmem[0]; // 3*Nij - int *ai = &tmpint[0]; // Nij - int *aj = &tmpint[Nij]; // Nij - int *ti = &tmpint[2*Nij]; // Nij - int *tj = &tmpint[3*Nij]; // Nij - int *idxi = &tmpint[4*Nij]; // Nij - podptr->podNeighPairs(rij, nb.y, idxi, ai, aj, ti, tj, nb.pairnum_cumsum, atomtype, nb.pairlist, nb.alist, natom); - - double *effectivecoeff = &tmpmem[3*Nij]; // 3*Nij - podArraySetValue(effectivecoeff, 0.0, nd1234); - - double energy = podptr->energyforce_calculation(force, coeff, effectivecoeff, desc.gd, rij, - &tmpmem[3*Nij+nd1234], nb.pairnum_cumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij); + double energy = fastpodptr->energyforce(force, nb.y, atomtype, nb.alist, nb.pairlist, + nb.pairnum_cumsum, natom); return energy; } @@ -1376,7 +1648,7 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er int ci=0, m=8, nc=0, nf=0; for (int file = 0; file < nfiles; file++) { fmt::print(fp_analysis, "# {}\n", data.filenames[file]); - fmt::print(fp_analysis, " config # atoms energy DFT energy energy error " + fmt::print(fp_analysis, " config # atoms volume energy DFT energy energy error " " force DFT force force error\n"); int nforceall = 0; @@ -1384,6 +1656,10 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er nc += nconfigs; for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file fmt::print(fp_analysis, "{:6} {:8} ", outarray[m*ci], outarray[1 + m*ci]); + + double vol = latticevolume(&data.lattice[9*ci]); + fmt::print(fp_analysis, "{:<15.10} ", vol); + for(int count = 2; count < m; count ++) fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m*ci]); fmt::print(fp_analysis, "\n"); @@ -1421,6 +1697,7 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er void FitPOD::error_analysis(const datastruct &data, double *coeff) { int dim = 3; + int nCoeffAll = desc.nCoeffAll; double energy; std::vector force(dim*data.num_atom_max); @@ -1440,21 +1717,8 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) for (int i=0; i<4*(nfiles+1); i++) errors[i] = 0.0; - int nd1 = podptr->pod.nd1; - int nd2 = podptr->pod.nd2; - int nd3 = podptr->pod.nd3; - int nd4 = podptr->pod.nd4; - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd1234 = nd1+nd2+nd3+nd4; - int nd = podptr->pod.nd; - - std::vector newcoeff(nd); - for (int j=0; j newcoeff(nCoeffAll); + for (int j=0; jme == 0) @@ -1475,13 +1739,7 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) int natom = data.num_atom[ci]; int nforce = dim*natom; - for (int j=nd1234; j<(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j++) - newcoeff[j] = coeff[j]/(natom); - - for (int j=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); jnprocs) == comm->me) { - energy = energyforce_calculation(force.data()+1, coeff, data, ci); + energy = energyforce_calculation_fastpod(force.data()+1, data, ci); // save energy and force into a binary file - force[0] = energy; std::string filename = "energyforce_config" + std::to_string(ci+1) + ".bin"; @@ -1817,3 +2074,117 @@ void FitPOD::triclinic_lattice_conversion(double *a, double *b, double *c, doubl b[0] = bx; b[1] = by; b[2] = 0.0; c[0] = cx; c[1] = cy; c[2] = cz; } + +// Function to calculate Euclidean distance between two points in N-dimensional space +double FitPOD::squareDistance(const double *a, const double *b, int DIMENSIONS) { + double sum = 0.0; + for (int i = 0; i < DIMENSIONS; i++) { + sum += (a[i] - b[i]) * (a[i] - b[i]); + } + return sum; +} + +// Function to assign points to the nearest cluster +void FitPOD::assignPointsToClusters(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS) { + // Initialize clusterSizes to zero + for (int i = 0; i < NUM_CLUSTERS; i++) { + clusterSizes[i] = 0; + } + + for (int i = 0; i < NUM_POINTS; i++) { + double minDist = squareDistance(&points[i * DIMENSIONS], ¢roids[0], DIMENSIONS); + int closestCluster = 0; + for (int j = 1; j < NUM_CLUSTERS; j++) { + double dist = squareDistance(&points[i * DIMENSIONS], ¢roids[j * DIMENSIONS], DIMENSIONS); + if (dist < minDist) { + minDist = dist; + closestCluster = j; + } + } + assignments[i] = closestCluster; + clusterSizes[closestCluster]++; + } +} + +// Function to update centroids based on point assignments +void FitPOD::updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS) { + // Reset centroids for recalculation + for (int i = 0; i < NUM_CLUSTERS * DIMENSIONS; i++) { + centroids[i] = 0.0; + } + + // Accumulate sum of points in each cluster + for (int i = 0; i < NUM_POINTS; i++) { + int cluster = assignments[i]; + for (int j = 0; j < DIMENSIONS; j++) { + centroids[cluster * DIMENSIONS + j] += points[i * DIMENSIONS + j]; + } + } + + // Use MPI_Allreduce to sum up the local sums and cluster sizes across all processes + MPI_Allreduce(MPI_IN_PLACE, centroids, NUM_CLUSTERS * DIMENSIONS, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, clusterSizes, NUM_CLUSTERS, MPI_INT, MPI_SUM, world); + + // Divide by number of points to get the mean (centroid) + for (int i = 0; i < NUM_CLUSTERS; i++) { + if (clusterSizes[i] != 0) { + for (int j = 0; j < DIMENSIONS; j++) { + centroids[i * DIMENSIONS + j] /= clusterSizes[i]; + } + } + } +} + +// Function for K-means clustering +void FitPOD::KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER) { + for (int iter = 0; iter < MAX_ITER; iter++) { + assignPointsToClusters(points, centroids, assignments, clusterSizes, NUM_POINTS, NUM_CLUSTERS, DIMENSIONS); + updateCentroids(points, centroids, assignments, clusterSizes, NUM_POINTS, NUM_CLUSTERS, DIMENSIONS); + } +} + +void FitPOD::savematrix2binfile(std::string filename, double *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + double sz[2]; + sz[0] = (double) nrows; + sz[1] = (double) ncols; + fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void FitPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void FitPOD::savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim) +{ + if (comm->me == 0) { + int precision = 15; + FILE *fp = fopen(filename.c_str(), "w"); + if (dim==1) { + fmt::print(fp, text, n); + for (int i = 0; i < n; i++) + fmt::print(fp, "{:<10.{}f} \n", A[i], precision); + } + else if (dim==2) { + fmt::print(fp, text, n); + fmt::print(fp, "{} \n", m); + for (int j = 0; j < n; j++) { + for (int i = 0; i < m; i++) + fmt::print(fp, "{:<10.{}f} ", A[j + i*n], precision); + fmt::print(fp, " \n"); + } + } + fclose(fp); + } +} + diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index b359130240..c6a2e167c5 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ + #ifdef COMMAND_CLASS // clang-format off CommandStyle(fitpod,FitPOD); @@ -21,22 +22,25 @@ CommandStyle(fitpod,FitPOD); #define LMP_FITPOD_COMMAND_H #include "command.h" +#include namespace LAMMPS_NS { class FitPOD : public Command { - public: +public: FitPOD(LAMMPS *); void command(int, char **) override; - private: +private: struct datastruct { std::string file_format = "extxyz"; std::string file_extension = "xyz"; std::string data_path; - std::vector data_files; + std::vector data_files; // sorted file names + std::vector group_names; // sorted group names std::vector filenames; std::string filenametag = "pod"; + std::string group_weight_type = "global"; std::vector num_atom; std::vector num_atom_cumsum; @@ -48,12 +52,15 @@ class FitPOD : public Command { int num_atom_max; int num_config_sum; - double *lattice; - double *energy; - double *stress; - double *position; - double *force; - int *atomtype; + double *lattice=nullptr; + double *energy=nullptr; + double *stress=nullptr; + double *position=nullptr; + double *force=nullptr; + int *atomtype=nullptr; + // Group weights will have same size as energy. + double *we=nullptr; + double *wf=nullptr; int training = 1; int normalizeenergy = 1; @@ -65,6 +72,9 @@ class FitPOD : public Command { int precision = 8; double fraction = 1.0; + std::unordered_map we_map; + std::unordered_map wf_map; + double fitting_weights[12] = {100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10}; void copydatainfo(datastruct &data) const @@ -84,42 +94,50 @@ class FitPOD : public Command { data.precision = precision; data.training = training; data.normalizeenergy = normalizeenergy; - for (int i = 0; i < 12; i++) data.fitting_weights[i] = fitting_weights[i]; + for (int i = 0; i < 12; i++) + data.fitting_weights[i] = fitting_weights[i]; + data.we_map = we_map; + data.wf_map = wf_map; } }; struct neighborstruct { - int *alist; - int *pairnum; - int *pairnum_cumsum; - int *pairlist; - double *y; + int *alist=nullptr; + int *pairnum=nullptr; + int *pairnum_cumsum=nullptr; + int *pairlist=nullptr; + double *y=nullptr; - int natom; - int nalist; - int natom_max; - int sze; - int sza; - int szy; - int szp; + //int natom; + //int nalist; + int natom_max = 0; + int sze = 0; + int sza = 0; + int szy = 0; + int szp = 0; }; struct descriptorstruct { - double *gd; // global descriptors - double *gdd; // derivatives of global descriptors and peratom descriptors - double *A; // least-square matrix for all descriptors - double *b; // least-square vector for all descriptors - double *c; // coefficents of descriptors - int *tmpint; - int szd; - int szi; + double *bd=nullptr; // base descriptors + double *pd=nullptr; // multi-environment descriptors (probabilities) + double *gd=nullptr; // global descriptors + double *gdd=nullptr; // derivatives of global descriptors and peratom descriptors + double *A=nullptr; // least-square matrix for all descriptors + double *b=nullptr; // least-square vector for all descriptors + double *c=nullptr; // coefficents of descriptors + int szd = 0; + int nCoeffAll = 0; // number of global descriptors + int nClusters = 0; // number of environment clusters }; + int save_descriptors = 0; + int compute_descriptors = 0; datastruct traindata; datastruct testdata; + datastruct envdata; descriptorstruct desc; neighborstruct nb; - class MLPOD *podptr; + class EAPOD *fastpodptr; // functions for collecting/collating arrays @@ -144,18 +162,26 @@ class FitPOD : public Command { void matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom); void matrix33_inverse(double *invA, double *A1, double *A2, double *A3); + double squareDistance(const double *a, const double *b, int DIMENSIONS); + void assignPointsToClusters(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSION); + void updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS); + void KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER); + + void savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim); + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + // functions for reading input files and fitting - int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, - std::string &test_path, std::string &training_path, std::string &filenametag, - const std::string &data_file); - void get_exyz_files(std::vector &, const std::string &, const std::string &); - int get_number_atom_exyz(std::vector &num_atom, int &num_atom_sum, std::string file); - int get_number_atoms(std::vector &num_atom, std::vector &num_atom_sum, - std::vector &num_config, std::vector training_files); - void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, - int *atomtype, std::string file, std::vector species); - void get_data(datastruct &data, const std::vector& species); + int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, std::string &env_path, + std::string &test_path, std::string &training_path, std::string &filenametag, const std::string &data_file, std::string &group_weight_type, + std::unordered_map &we_map, std::unordered_map &wf_map); + void get_exyz_files(std::vector &, std::vector &, const std::string &, const std::string &); + int get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, std::string file); + int get_number_atoms(std::vector& num_atom, std::vector &num_atom_sum, std::vector& num_config, std::vector training_files); + void read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, double *pos, double *forces, + int *atomtype, std::string file, std::vector species, double we_group, double wf_group); + void get_data(datastruct &data, const std::vector &species); std::vector linspace(int start_in, int end_in, int num_in); std::vector shuffle(int start_in, int end_in, int num_in); std::vector select(int n, double fraction, int randomize); @@ -166,17 +192,20 @@ class FitPOD : public Command { int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim); int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, - double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, - int nx); - void allocate_memory(const datastruct &data); - void linear_descriptors(const datastruct &data, int ci); - void quadratic_descriptors(const datastruct &data, int ci); - void cubic_descriptors(const datastruct &data, int ci); + double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); + void estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements); + void allocate_memory_neighborstruct(); + void allocate_memory_descriptorstruct(int nd); + void estimate_memory_fastpod(const datastruct &data); + void local_descriptors_fastpod(const datastruct &data, int ci); + void base_descriptors_fastpod(const datastruct &data, int ci); void least_squares_matrix(const datastruct &data, int ci); void least_squares_fit(const datastruct &data); + void descriptors_calculation(const datastruct &data); + void environment_cluster_calculation(const datastruct &data); void print_analysis(const datastruct &data, double *outarray, double *errors); - void error_analysis(const datastruct &data, double *coeff); - double energyforce_calculation(double *force, double *coeff, const datastruct &data, int ci); + void error_analysis(const datastruct &data, double *coeff); + double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci); void energyforce_calculation(const datastruct &data, double *coeff); }; diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp deleted file mode 100644 index 088b9abadc..0000000000 --- a/src/ML-POD/mlpod.cpp +++ /dev/null @@ -1,3714 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL) -------------------------------------------------------------------------- */ - -// POD header file - -#include "mlpod.h" - -// LAMMPS header files - -#include "comm.h" -#include "error.h" -#include "math_const.h" -#include "math_special.h" -#include "memory.h" -#include "tokenizer.h" - -#include - -using namespace LAMMPS_NS; -using MathConst::MY_PI; -using MathSpecial::cube; -using MathSpecial::powint; - -static constexpr int MAXLINE = 1024; - -MLPOD::podstruct::podstruct() : - twobody{4, 8, 6}, threebody{4, 8, 5, 4}, fourbody{0, 0, 0, 0}, pbc(nullptr), - elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0}, - quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0}, - besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr), - Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr), - snapelementradius{0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5}, - snapelementweight{1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0} -{ - snaptwojmax = 0; - snapchemflag = 0; - snaprfac0 = 0.99363; -} - -MLPOD::podstruct::~podstruct() -{ - delete[] pbc; - delete[] elemindex; - delete[] besselparams; -} - -MLPOD::MLPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : - Pointers(_lmp) -{ - // read pod input file to podstruct - - read_pod(pod_file); - - // read pod coefficient file to podstruct - - if (coeff_file != "") read_coeff_file(coeff_file); - - if (pod.snaptwojmax > 0) InitSnap(); -} - -MLPOD::~MLPOD() -{ - // deallocate pod arrays - - memory->destroy(pod.coeff); - if (pod.ns2 > 0) { - memory->destroy(pod.Phi2); - memory->destroy(pod.Lambda2); - } - if (pod.ns3 > 0) { - memory->destroy(pod.Phi3); - memory->destroy(pod.Lambda3); - } - if (pod.ns4 > 0) { - memory->destroy(pod.Phi4); - memory->destroy(pod.Lambda4); - } - - // deallocate snap arrays if used - - if (pod.snaptwojmax > 0) { - memory->destroy(sna.map); - memory->destroy(sna.idx_max); - memory->destroy(sna.idxz); - memory->destroy(sna.idxb); - memory->destroy(sna.idxb_block); - memory->destroy(sna.idxu_block); - memory->destroy(sna.idxz_block); - memory->destroy(sna.idxcg_block); - memory->destroy(sna.rootpqarray); - memory->destroy(sna.cglist); - memory->destroy(sna.fac); - memory->destroy(sna.bzero); - memory->destroy(sna.wjelem); - memory->destroy(sna.radelem); - memory->destroy(sna.rcutsq); - } -} - -// clang-format off - -void MLPOD::podMatMul(double *c, double *a, double *b, int r1, int c1, int c2) -{ - int i, j, k; - - for(j = 0; j < c2; j++) - for(i = 0; i < r1; i++) - c[i + r1*j] = 0.0; - - for(j = 0; j < c2; j++) - for(i = 0; i < r1; i++) - for(k = 0; k < c1; k++) - c[i + r1*j] += a[i + r1*k] * b[k + c1*j]; -} - -void MLPOD::podArrayFill(int* output, int start, int length) -{ - for (int j = 0; j < length; ++j) - output[j] = start + j; -} - -void MLPOD::podArraySetValue(double *y, double a, int n) -{ - for (int i=0; icreate(xij, N, "pod:xij"); - memory->create(S, N*ns, "pod:S"); - memory->create(Q, N*ns, "pod:Q"); - memory->create(A, ns*ns, "pod:A"); - memory->create(b, ns, "pod:ns"); - - for (int i=0; i= max(1,3*N-1) - int info = 1; // = 0: successful exit - std::vector work(lwork); - DSYEV(&chv, &chu, &ns, A, &ns, b, work.data(), &lwork, &info); - - // order eigenvalues and eigenvectors from largest to smallest - - for (int j=0; jdestroy(xij); - memory->destroy(S); - memory->destroy(A); - memory->destroy(b); - memory->destroy(Q); -} - -void MLPOD::read_pod(const std::string &pod_file) -{ - pod.nbesselpars = 3; - delete[] pod.besselparams; - pod.besselparams = new double[3]; - delete[] pod.pbc; - pod.pbc = new int[3]; - - pod.besselparams[0] = 0.0; - pod.besselparams[1] = 2.0; - pod.besselparams[2] = 4.0; - - pod.nelements = 0; - pod.onebody = 1; - pod.besseldegree = 3; - pod.inversedegree = 6; - pod.quadraticpod = 0; - pod.rin = 0.5; - pod.rcut = 4.6; - - pod.snaptwojmax = 0; - pod.snapchemflag = 0; - pod.snaprfac0 = 0.99363; - - sna.twojmax = 0; - sna.ntypes = 0; - - std::string podfilename = pod_file; - FILE *fppod; - if (comm->me == 0) { - - fppod = utils::open_potential(podfilename,lmp,nullptr); - if (fppod == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", - podfilename, utils::getsyserror()); - } - - // loop through lines of POD file and parse keywords - - char line[MAXLINE] = {'\0'}; - char *ptr; - int eof = 0; - while (true) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fppod); - if (ptr == nullptr) { - eof = 1; - fclose(fppod); - } - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - // words = ptrs to all words in line - // strip single and double quotes from words - - std::vector words; - try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); - } catch (TokenizerException &) { - // ignore - } - - if (words.size() == 0) continue; - - const auto &keywd = words[0]; - - if (keywd == "species") { - pod.nelements = words.size()-1; - for (int ielem = 1; ielem <= pod.nelements; ielem++) { - pod.species.push_back(words[ielem]); - } - } - - if (keywd == "pbc") { - if (words.size() != 4) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); - pod.pbc[0] = utils::inumeric(FLERR,words[1],false,lmp); - pod.pbc[1] = utils::inumeric(FLERR,words[2],false,lmp); - pod.pbc[2] = utils::inumeric(FLERR,words[3],false,lmp); - } - - if ((keywd != "#") && (keywd != "species") && (keywd != "pbc")) { - - if (words.size() != 2) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); - - if (keywd == "rin") pod.rin = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "rcut") pod.rcut = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter1") - pod.besselparams[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter2") - pod.besselparams[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_scaling_parameter3") - pod.besselparams[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "bessel_polynomial_degree") - pod.besseldegree = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "inverse_polynomial_degree") - pod.inversedegree = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "onebody") pod.onebody = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_bessel_polynomial_degree") - pod.twobody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_inverse_polynomial_degree") - pod.twobody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "twobody_number_radial_basis_functions") - pod.twobody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_bessel_polynomial_degree") - pod.threebody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_inverse_polynomial_degree") - pod.threebody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_number_radial_basis_functions") - pod.threebody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "threebody_number_angular_basis_functions") - pod.threebody[3] = utils::inumeric(FLERR,words[1],false,lmp)-1; - if (keywd == "fourbody_bessel_polynomial_degree") - pod.fourbody[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_inverse_polynomial_degree") - pod.fourbody[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_number_radial_basis_functions") - pod.fourbody[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_twojmax") - pod.snaptwojmax = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_chemflag") - pod.snapchemflag = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_rfac0") - pod.snaprfac0 = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight1") - pod.snapelementweight[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight2") - pod.snapelementweight[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight3") - pod.snapelementweight[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight4") - pod.snapelementweight[3] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fourbody_snap_neighbor_weight5") - pod.snapelementweight[4] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic_pod_potential") - pod.quadraticpod = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic22_number_twobody_basis_functions") - pod.quadratic22[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic22_number_twobody_basis_functions") - pod.quadratic22[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic23_number_twobody_basis_functions") - pod.quadratic23[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic23_number_threebody_basis_functions") - pod.quadratic23[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic24_number_twobody_basis_functions") - pod.quadratic24[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic24_number_fourbody_basis_functions") - pod.quadratic24[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic33_number_threebody_basis_functions") - pod.quadratic33[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic33_number_threebody_basis_functions") - pod.quadratic33[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic34_number_threebody_basis_functions") - pod.quadratic34[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic34_number_fourbody_basis_functions") - pod.quadratic34[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic44_number_fourbody_basis_functions") - pod.quadratic44[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "quadratic44_number_fourbody_basis_functions") - pod.quadratic44[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_twobody_basis_functions") - pod.cubic234[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_threebody_basis_functions") - pod.cubic234[1] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic234_number_fourbody_basis_functions") - pod.cubic234[2] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic333_number_threebody_basis_functions") - pod.cubic333[0] = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "cubic444_number_fourbody_basis_functions") - pod.cubic444[0] = utils::inumeric(FLERR,words[1],false,lmp); - } - } - - pod.twobody[0] = pod.besseldegree; - pod.twobody[1] = pod.inversedegree; - pod.threebody[0] = pod.besseldegree; - pod.threebody[1] = pod.inversedegree; - - // number of snapshots - - pod.ns2 = pod.nbesselpars*pod.twobody[0] + pod.twobody[1]; - pod.ns3 = pod.nbesselpars*pod.threebody[0] + pod.threebody[1]; - pod.ns4 = pod.nbesselpars*pod.fourbody[0] + pod.fourbody[1]; - - for (int i = 0; i < pod.nbesselpars; i++) - if (fabs(pod.besselparams[i]) < 1e-3) pod.besselparams[i] = 1e-3; - - // allocate memory for eigenvectors and eigenvalues - - if (pod.ns2 > 0) { - memory->create(pod.Phi2, pod.ns2*pod.ns2, "pod:pod_Phi2"); - memory->create(pod.Lambda2, pod.ns2, "pod:pod_Lambda2"); - } - if (pod.ns3 > 0) { - memory->create(pod.Phi3, pod.ns3*pod.ns3, "pod:pod_Phi3"); - memory->create(pod.Lambda3, pod.ns3, "pod:pod_Lambda3"); - } - if (pod.ns4 > 0) { - memory->create(pod.Phi4, pod.ns4*pod.ns4, "pod:pod_Phi4"); - memory->create(pod.Lambda4, pod.ns4, "pod:pod_Lambda4"); - } - - if (pod.ns2 > 0) { - podeigenvaluedecomposition(pod.Phi2, pod.Lambda2, pod.besselparams, pod.rin, pod.rcut, - pod.twobody[0], pod.twobody[1], pod.nbesselpars, 2000); - -// /* Print eigenvalues */ -// print_matrix( "Eigenvalues for two-body potential:", 1, pod.ns2, pod.Lambda2, 1 ); -// -// /* Print eigenvectors */ -// print_matrix( "Eigenvectors for two-body potential:", pod.ns2, pod.ns2, pod.Phi2, pod.ns2); - } - if (pod.ns3 > 0) { - podeigenvaluedecomposition(pod.Phi3, pod.Lambda3, pod.besselparams, pod.rin, pod.rcut, - pod.threebody[0], pod.threebody[1], pod.nbesselpars, 2000); - } - if (pod.ns4 > 0) { - podeigenvaluedecomposition(pod.Phi4, pod.Lambda4, pod.besselparams, pod.rin, pod.rcut, - pod.fourbody[0], pod.fourbody[1], pod.nbesselpars, 2000); - } - - // number of chemical combinations - - pod.nc2 = pod.nelements*(pod.nelements+1)/2; - pod.nc3 = pod.nelements*pod.nelements*(pod.nelements+1)/2; - pod.nc4 = pod.snapchemflag ? pod.nelements*pod.nelements*pod.nelements*pod.nelements : pod.nelements; - - // number of basis functions and descriptors for one-body potential - - if (pod.onebody==1) { - pod.nbf1 = 1; - pod.nd1 = pod.nelements; - } else { - pod.nbf1 = 0; - pod.nd1 = 0; - } - - // number of basis functions and descriptors for two-body potential - - pod.nbf2 = pod.twobody[2]; - pod.nd2 = pod.nbf2*pod.nc2; - - // number of basis functions and descriptors for three-body potential - - pod.nrbf3 = pod.threebody[2]; - pod.nabf3 = pod.threebody[3]; - pod.nbf3 = pod.nrbf3*(1 + pod.nabf3); - pod.nd3 = pod.nbf3*pod.nc3; - - // number of basis functions and descriptors for four-body potential - - int twojmax = pod.snaptwojmax; - int idxb_count = 0; - if (twojmax > 0) { - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) idxb_count++; - } - pod.nbf4 = idxb_count; - pod.nd4 = pod.nbf4*pod.nc4; - - if (pod.quadraticpod==1) { - pod.quadratic23[0] = pod.nbf2; - pod.quadratic23[1] = pod.nbf3; - } - - pod.quadratic22[0] = MIN(pod.quadratic22[0], pod.nbf2); - pod.quadratic22[1] = MIN(pod.quadratic22[1], pod.nbf2); - pod.quadratic23[0] = MIN(pod.quadratic23[0], pod.nbf2); - pod.quadratic23[1] = MIN(pod.quadratic23[1], pod.nbf3); - pod.quadratic24[0] = MIN(pod.quadratic24[0], pod.nbf2); - pod.quadratic24[1] = MIN(pod.quadratic24[1], pod.nbf4); - pod.quadratic33[0] = MIN(pod.quadratic33[0], pod.nbf3); - pod.quadratic33[1] = MIN(pod.quadratic33[1], pod.nbf3); - pod.quadratic34[0] = MIN(pod.quadratic34[0], pod.nbf3); - pod.quadratic34[1] = MIN(pod.quadratic34[1], pod.nbf4); - pod.quadratic44[0] = MIN(pod.quadratic44[0], pod.nbf4); - pod.quadratic44[1] = MIN(pod.quadratic44[1], pod.nbf4); - - pod.cubic234[0] = MIN(pod.cubic234[0], pod.nbf2); - pod.cubic234[1] = MIN(pod.cubic234[1], pod.nbf3); - pod.cubic234[2] = MIN(pod.cubic234[2], pod.nbf4); - pod.cubic333[0] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic333[1] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic333[2] = MIN(pod.cubic333[0], pod.nbf3); - pod.cubic444[0] = MIN(pod.cubic444[0], pod.nbf4); - pod.cubic444[1] = MIN(pod.cubic444[0], pod.nbf4); - pod.cubic444[2] = MIN(pod.cubic444[0], pod.nbf4); - - // number of descriptors for quadratic POD potentials - - pod.nd22 = pod.quadratic22[0]*pod.quadratic22[1]*pod.nc2*pod.nc2; - pod.nd23 = pod.quadratic23[0]*pod.quadratic23[1]*pod.nc2*pod.nc3; - pod.nd24 = pod.quadratic24[0]*pod.quadratic24[1]*pod.nc2*pod.nc4; - pod.nd33 = pod.quadratic33[0]*pod.quadratic33[1]*pod.nc3*pod.nc3; - pod.nd34 = pod.quadratic34[0]*pod.quadratic34[1]*pod.nc3*pod.nc4; - pod.nd44 = pod.quadratic44[0]*pod.quadratic44[1]*pod.nc4*pod.nc4; - - int nq; - nq = pod.quadratic22[0]*pod.nc2; pod.nd22 = nq*(nq+1)/2; - nq = pod.quadratic33[0]*pod.nc3; pod.nd33 = nq*(nq+1)/2; - nq = pod.quadratic44[0]*pod.nc4; pod.nd44 = nq*(nq+1)/2; - - // number of descriptors for cubic POD potentials - - pod.nd234 = pod.cubic234[0]*pod.cubic234[1]*pod.cubic234[2]*pod.nc2*pod.nc3*pod.nc4; - nq = pod.cubic333[0]*pod.nc3; pod.nd333 = nq*(nq+1)*(nq+2)/6; - nq = pod.cubic444[0]*pod.nc4; pod.nd444 = nq*(nq+1)*(nq+2)/6; - - // total number of descriptors for all POD potentials - - pod.nd = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4 + pod.nd22 + pod.nd23 + pod.nd24 + - pod.nd33 + pod.nd34 + pod.nd44 + pod.nd234 + pod.nd333 + pod.nd444; - pod.nd1234 = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4; - - int nelements = pod.nelements; - delete[] pod.elemindex; - pod.elemindex = new int[nelements*nelements]; - - int k = 1; - for (int i=0; i < nelements; i++) { - for (int j=i; j < nelements; j++) { - pod.elemindex[i + nelements*j] = k; - pod.elemindex[j + nelements*i] = k; - k += 1; - } - } - - if (comm->me == 0) { - utils::logmesg(lmp, "**************** Begin of POD Potentials ****************\n"); - utils::logmesg(lmp, "species: "); - for (int i=0; ime == 0) { - - fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); - if (fpcoeff == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", - coefffilename, utils::getsyserror()); - } - - // check format for first line of file - - char line[MAXLINE] = {'\0'}; - char *ptr; - int eof = 0; - int nwords = 0; - while (nwords == 0) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - // strip comment, skip line if blank - - nwords = utils::count_words(utils::trim_comment(line)); - } - - if (nwords != 2) - error->all(FLERR,"Incorrect format in POD coefficient file"); - - // strip single and double quotes from words - - int ncoeffall; - std::string tmp_str; - try { - ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); - tmp_str = words.next_string(); - ncoeffall = words.next_int(); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); - } - - // loop over single block of coefficients and insert values in pod.coeff - - memory->create(pod.coeff, ncoeffall, "pod:pod_coeff"); - - for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } - } - - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) - error->all(FLERR,"Incorrect format in POD coefficient file"); - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - - try { - ValueTokenizer coeff(utils::trim_comment(line)); - if (coeff.count() != 1) - error->all(FLERR,"Incorrect format in POD coefficient file"); - - pod.coeff[icoeff] = coeff.next_double(); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); - } - } - if (comm->me == 0) { - if (!eof) fclose(fpcoeff); - } -} - -/*********************************************************************************************************/ - -void MLPOD::linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, - int *atomtype, int *alist, int *pairlist, int * /*pairnum*/, - int *pairnumsum, int *tmpint, int natom, int Nij) -{ - int dim = 3; - int nelements = pod.nelements; - int nbesselpars = pod.nbesselpars; - int nrbf2 = pod.nbf2; - int nabf3 = pod.nabf3; - int nrbf3 = pod.nrbf3; - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int *pdegree2 = pod.twobody; - int *elemindex = pod.elemindex; - double rin = pod.rin; - double rcut = pod.rcut; - double *Phi2 = pod.Phi2; - double *besselparams = pod.besselparams; - - double *fatom1 = &efatom[0]; - double *fatom2 = &efatom[dim*natom*(nd1)]; - double *fatom3 = &efatom[dim*natom*(nd1+nd2)]; - double *fatom4 = &efatom[dim*natom*(nd1+nd2+nd3)]; - double *eatom1 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)]; - double *eatom2 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*nd1]; - double *eatom3 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2)]; - double *eatom4 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2+nd3)]; - - podArraySetValue(fatom1, 0.0, (1+dim)*natom*(nd1+nd2+nd3+nd4)); - - double *rij = &tmpmem[0]; // 3*Nij - int *ai = &tmpint[0]; // Nij - int *aj = &tmpint[Nij]; // Nij - int *ti = &tmpint[2*Nij]; // Nij - int *tj = &tmpint[3*Nij]; // Nij - podNeighPairs(rij, y, ai, aj, ti, tj, pairlist, pairnumsum, atomtype, - alist, natom, dim); - - // peratom descriptors for one-body, two-body, and three-body linear potentials - - poddesc(eatom1, fatom1, eatom2, fatom2, eatom3, fatom3, rij, Phi2, besselparams, - &tmpmem[3*Nij], rin, rcut, pairnumsum, atomtype, ai, aj, ti, tj, elemindex, pdegree2, - nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom); - - if (pod.snaptwojmax > 0) - snapdesc(eatom4, fatom4, rij, &tmpmem[3*Nij], atomtype, ai, aj, ti, tj, natom, Nij); - - // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials - - podArraySetValue(tmpmem, 1.0, natom); - - char cht = 'T'; - double one = 1.0, zero = 0.0; - int inc1 = 1; - DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &zero, gd, &inc1); -} - -void MLPOD::quadratic_descriptors(double* d23, double *dd23, double* d2, double *d3, double* dd2, double *dd3, - int M2, int M3, int N) -{ - for (int m3 = 0; m3 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) c1[i] += coeff[i]; - - // calculate force = gdd * c1 - - char chn = 'N'; - double one = 1.0, zero = 0.0; - int inc1 = 1; - DGEMV(&chn, &nforce, &nd1234, &one, gdd, &nforce, c1, &inc1, &zero, force, &inc1); - - return energy; -} - -double MLPOD::energyforce_calculation(double *force, double *gd, double *gdd, double *coeff, double *y, - int *atomtype, int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij) -{ - int dim = 3; - int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4; - double *tmpmem = &gdd[dim*natom*nd1234+natom*nd1234]; - - // calculate POD and SNAP descriptors and their derivatives - - linear_descriptors(gd, gdd, y, tmpmem, atomtype, alist, - pairlist, pairnum, pairnumsum, tmpint, natom, Nij); - - // calculate energy and force - - double energy = 0.0; - energy = calculate_energyforce(force, gd, gdd, coeff, &gdd[dim*natom*nd1234], natom); - - return energy; -} - -void MLPOD::podNeighPairs(double *xij, double *x, int *ai, int *aj, int *ti, int *tj, - int *pairlist, int *pairnumsum, int *atomtype, int *alist, int inum, int dim) -{ - for (int ii=0; ii j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = sqrt(1.0 - costhe*costhe); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p = j1) idxb_count++; - - int idxb_max = idxb_count; - idx_max[2] = idxb_max; - - idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) { - idxb[idxb_count*3 + 0] = j1; - idxb[idxb_count*3 + 1] = j2; - idxb[idxb_count*3 + 2] = j; - idxb_count++; - } - - idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - if (j >= j1) { - idxb_block[j + j2*jdim + j1*jdim*jdim] = idxb_count; - idxb_count++; - } - } - - // index list for zlist - - int idxz_count = 0; - - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) - idxz_count++; - - int idxz_max = idxz_count; - idx_max[3] = idxz_max; - - idxz_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - idxz_block[j + j2*jdim + j1*jdim*jdim] = idxz_count; - - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) { - - idxz[idxz_count*10 + 0] = j1; - idxz[idxz_count*10 + 1] = j2; - idxz[idxz_count*10 + 2] = j; - idxz[idxz_count*10 + 3] = MAX(0, (2 * ma - j - j2 + j1) / 2); - idxz[idxz_count*10 + 4] = (2 * ma - j - (2 * idxz[idxz_count*10 + 3] - j1) + j2) / 2; - idxz[idxz_count*10 + 5] = MIN(j1, (2 * ma - j + j2 + j1) / 2) - idxz[idxz_count*10 + 3] + 1; - idxz[idxz_count*10 + 6] = MAX(0, (2 * mb - j - j2 + j1) / 2); - idxz[idxz_count*10 + 7] = (2 * mb - j - (2 * idxz[idxz_count*10 + 6] - j1) + j2) / 2; - idxz[idxz_count*10 + 8] = MIN(j1, (2 * mb - j + j2 + j1) / 2) - idxz[idxz_count*10 + 6] + 1; - - const int jju = idxu_block[j] + (j+1)*mb + ma; - idxz[idxz_count*10 + 9] = jju; - - idxz_count++; - } - } -}; - -void snapInitRootpqArray(double *rootpqarray, int twojmax) -{ - int jdim = twojmax + 1; - for (int p = 1; p <= twojmax; p++) - for (int q = 1; q <= twojmax; q++) - rootpqarray[p*jdim + q] = sqrt(((double) p)/q); -}; - -double snapDeltacg(double *factorial, int j1, int j2, int j) -{ - double sfaccg = factorial[(j1 + j2 + j) / 2 + 1]; - return sqrt(factorial[(j1 + j2 - j) / 2] * - factorial[(j1 - j2 + j) / 2] * - factorial[(-j1 + j2 + j) / 2] / sfaccg); -}; - -void snapInitClebschGordan(double *cglist, double *factorial, int twojmax) -{ - double sum,dcg,sfaccg; - int m, aa2, bb2, cc2; - int ifac; - - int idxcg_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - for (int m1 = 0; m1 <= j1; m1++) { - aa2 = 2 * m1 - j1; - - for (int m2 = 0; m2 <= j2; m2++) { - - bb2 = 2 * m2 - j2; - m = (aa2 + bb2 + j) / 2; - - if(m < 0 || m > j) { - cglist[idxcg_count] = 0.0; - idxcg_count++; - continue; - } - - sum = 0.0; - - for (int z = MAX(0, MAX(-(j - j2 + aa2) - / 2, -(j - j1 - bb2) / 2)); - z <= MIN((j1 + j2 - j) / 2, - MIN((j1 - aa2) / 2, (j2 + bb2) / 2)); - z++) { - ifac = z % 2 ? -1 : 1; - sum += ifac / - (factorial[z] * - factorial[(j1 + j2 - j) / 2 - z] * - factorial[(j1 - aa2) / 2 - z] * - factorial[(j2 + bb2) / 2 - z] * - factorial[(j - j2 + aa2) / 2 + z] * - factorial[(j - j1 - bb2) / 2 + z]); - } - - cc2 = 2 * m - j; - dcg = snapDeltacg(factorial, j1, j2, j); - sfaccg = sqrt(factorial[(j1 + aa2) / 2] * - factorial[(j1 - aa2) / 2] * - factorial[(j2 + bb2) / 2] * - factorial[(j2 - bb2) / 2] * - factorial[(j + cc2) / 2] * - factorial[(j - cc2) / 2] * - (j + 1)); - - cglist[idxcg_count] = sum * dcg * sfaccg; - idxcg_count++; - } - } - } -} - -void snapInitSna(double *rootpqarray, double *cglist, double *factorial, int *idx_max, int *idxz, - int *idxz_block, int *idxb, int *idxb_block, int *idxu_block, int *idxcg_block, int twojmax) -{ - snapBuildIndexList(idx_max, idxz, idxz_block, idxb, - idxb_block, idxu_block, idxcg_block, twojmax); - - snapInitRootpqArray(rootpqarray, twojmax); - snapInitClebschGordan(cglist, factorial, twojmax); -} - -void MLPOD::snapSetup(int twojmax, int ntypes) -{ - sna.twojmax = twojmax; - sna.ntypes = ntypes; - - int jdim = twojmax + 1; - int jdimpq = twojmax + 2; - - memory->create(sna.map, ntypes+1, "pod:sna_map"); - memory->create(sna.idxcg_block, jdim*jdim*jdim, "pod:sna_idxcg_block"); - memory->create(sna.idxz_block, jdim*jdim*jdim, "pod:sna_idxz_block"); - memory->create(sna.idxb_block, jdim*jdim*jdim, "pod:sna_idxb_block"); - memory->create(sna.idxu_block, jdim, "pod:sna_idxu_block"); - memory->create(sna.idx_max, 5, "pod:sna_idx_max"); - - int idxb_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - if (j >= j1) idxb_count++; - - int idxz_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) - idxz_count++; - - int idxcg_count = 0; - for(int j1 = 0; j1 <= twojmax; j1++) - for(int j2 = 0; j2 <= j1; j2++) - for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - for (int m1 = 0; m1 <= j1; m1++) - for (int m2 = 0; m2 <= j2; m2++) - idxcg_count++; - } - - memory->create(sna.idxz, idxz_count*10, "pod:sna_idxz"); - memory->create(sna.idxb, idxb_count*3, "pod:sna_idxb"); - memory->create(sna.rcutsq, (ntypes+1)*(ntypes+1), "pod:sna_rcutsq"); - memory->create(sna.radelem, ntypes+1, "pod:sna_radelem"); - memory->create(sna.wjelem, ntypes+1, "pod:sna_wjelem"); - memory->create(sna.rootpqarray, jdimpq*jdimpq, "pod:sna_rootpqarray"); - memory->create(sna.cglist, idxcg_count, "pod:sna_cglist"); - memory->create(sna.bzero, jdim, "pod:sna_bzero"); - memory->create(sna.fac, 168, "pod:sna_fac"); - - for (int i=0; i rcutij) { - sfac = 0.0; - dsfac = 0.0; - } - else { - double rcutfac0 = MY_PI / (rcutij - rmin0); - sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0); - dsfac = -0.5 * sin((r - rmin0) * rcutfac0) * rcutfac0; - } - } - sfac *= wjelem[tj[ij]]; - dsfac *= wjelem[tj[ij]]; - - double r0inv, dr0invdr; - double a_r, a_i, b_r, b_i; - double da_r[3], da_i[3], db_r[3], db_i[3]; - double dz0[3], dr0inv[3]; - double rootpq; - int jdim = twojmax + 1; - - r0inv = 1.0 / sqrt(r * r + z0 * z0); - a_r = r0inv * z0; - a_i = -r0inv * z; - b_r = r0inv * y; - b_i = -r0inv * x; - - dr0invdr = -cube(r0inv) * (r + z0 * dz0dr); - - dr0inv[0] = dr0invdr * ux; - dr0inv[1] = dr0invdr * uy; - dr0inv[2] = dr0invdr * uz; - - dz0[0] = dz0dr * ux; - dz0[1] = dz0dr * uy; - dz0[2] = dz0dr * uz; - - for (int k = 0; k < 3; k++) { - da_r[k] = dz0[k] * r0inv + z0 * dr0inv[k]; - da_i[k] = -z * dr0inv[k]; - } - da_i[2] += -r0inv; - - for (int k = 0; k < 3; k++) { - db_r[k] = y * dr0inv[k]; - db_i[k] = -x * dr0inv[k]; - } - db_i[0] += -r0inv; - db_r[1] += r0inv; - - Sr[ij+0*ijnum] = 1.0; - Si[ij+0*ijnum] = 0.0; - Srx[ij+0*ijnum] = 0.0; - Six[ij+0*ijnum] = 0.0; - Sry[ij+0*ijnum] = 0.0; - Siy[ij+0*ijnum] = 0.0; - Srz[ij+0*ijnum] = 0.0; - Siz[ij+0*ijnum] = 0.0; - for (int j = 1; j <= twojmax; j++) { - int jju = idxu_block[j]; - int jjup = idxu_block[j-1]; - - // fill in left side of matrix layer from previous layer - - for (int mb = 0; 2*mb <= j; mb++) { - Sr[ij+jju*ijnum] = 0.0; - Si[ij+jju*ijnum] = 0.0; - Srx[ij+jju*ijnum] = 0.0; - Six[ij+jju*ijnum] = 0.0; - Sry[ij+jju*ijnum] = 0.0; - Siy[ij+jju*ijnum] = 0.0; - Srz[ij+jju*ijnum] = 0.0; - Siz[ij+jju*ijnum] = 0.0; - for (int ma = 0; ma < j; ma++) { - rootpq = rootpqarray[(j - ma)*jdim + (j - mb)]; - int njju = ij+jju*ijnum; - int njju1 = ij+(jju+1)*ijnum; - int njjup = ij+jjup*ijnum; - double u_r = Sr[njjup]; - double u_i = Si[njjup]; - double ux_r = Srx[njjup]; - double ux_i = Six[njjup]; - double uy_r = Sry[njjup]; - double uy_i = Siy[njjup]; - double uz_r = Srz[njjup]; - double uz_i = Siz[njjup]; - - Sr[njju] += rootpq * (a_r * u_r + a_i * u_i); - Si[njju] += rootpq * (a_r * u_i - a_i * u_r); - Srx[njju] += rootpq * (da_r[0] * u_r + da_i[0] * u_i + a_r * ux_r + a_i * ux_i); - Six[njju] += rootpq * (da_r[0] * u_i - da_i[0] * u_r + a_r * ux_i - a_i * ux_r); - Sry[njju] += rootpq * (da_r[1] * u_r + da_i[1] * u_i + a_r * uy_r + a_i * uy_i); - Siy[njju] += rootpq * (da_r[1] * u_i - da_i[1] * u_r + a_r * uy_i - a_i * uy_r); - Srz[njju] += rootpq * (da_r[2] * u_r + da_i[2] * u_i + a_r * uz_r + a_i * uz_i); - Siz[njju] += rootpq * (da_r[2] * u_i - da_i[2] * u_r + a_r * uz_i - a_i * uz_r); - - rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)]; - Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i); - Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r); - Srx[njju1] = -rootpq * (db_r[0] * u_r + db_i[0] * u_i + b_r * ux_r + b_i * ux_i); - Six[njju1] = -rootpq * (db_r[0] * u_i - db_i[0] * u_r + b_r * ux_i - b_i * ux_r); - Sry[njju1] = -rootpq * (db_r[1] * u_r + db_i[1] * u_i + b_r * uy_r + b_i * uy_i); - Siy[njju1] = -rootpq * (db_r[1] * u_i - db_i[1] * u_r + b_r * uy_i - b_i * uy_r); - Srz[njju1] = -rootpq * (db_r[2] * u_r + db_i[2] * u_i + b_r * uz_r + b_i * uz_i); - Siz[njju1] = -rootpq * (db_r[2] * u_i - db_i[2] * u_r + b_r * uz_i - b_i * uz_r); - jju++; - jjup++; - } - jju++; - } - - jju = idxu_block[j]; - jjup = jju+(j+1)*(j+1)-1; - int mbpar = 1; - for (int mb = 0; 2*mb <= j; mb++) { - int mapar = mbpar; - for (int ma = 0; ma <= j; ma++) { - int njju = ij+jju*ijnum; - int njjup = ij+jjup*ijnum; - if (mapar == 1) { - Sr[njjup] = Sr[njju]; - Si[njjup] = -Si[njju]; - if (j%2==1 && mb==(j/2)) { - Srx[njjup] = Srx[njju]; - Six[njjup] = -Six[njju]; - Sry[njjup] = Sry[njju]; - Siy[njjup] = -Siy[njju]; - Srz[njjup] = Srz[njju]; - Siz[njjup] = -Siz[njju]; - } - } else { - Sr[njjup] = -Sr[njju]; - Si[njjup] = Si[njju]; - if (j%2==1 && mb==(j/2)) { - Srx[njjup] = -Srx[njju]; - Six[njjup] = Six[njju]; - Sry[njjup] = -Sry[njju]; - Siy[njjup] = Siy[njju]; - Srz[njjup] = -Srz[njju]; - Siz[njjup] = Siz[njju]; - } - } - mapar = -mapar; - jju++; - jjup--; - } - mbpar = -mbpar; - } - } - - for (int j = 0; j <= twojmax; j++) { - int jju = idxu_block[j]; - for (int mb = 0; 2*mb <= j; mb++) - for (int ma = 0; ma <= j; ma++) { - int ijk = ij+jju*ijnum; - Srx[ijk] = dsfac * Sr[ijk] * ux + sfac * Srx[ijk]; - Six[ijk] = dsfac * Si[ijk] * ux + sfac * Six[ijk]; - Sry[ijk] = dsfac * Sr[ijk] * uy + sfac * Sry[ijk]; - Siy[ijk] = dsfac * Si[ijk] * uy + sfac * Siy[ijk]; - Srz[ijk] = dsfac * Sr[ijk] * uz + sfac * Srz[ijk]; - Siz[ijk] = dsfac * Si[ijk] * uz + sfac * Siz[ijk]; - jju++; - } - } - - for (int k=0; k 1e-20) { - rij[ninside*3 + 0] = delx; - rij[ninside*3 + 1] = dely; - rij[ninside*3 + 2] = delz; - idxi[ninside] = ii; - ai[ninside] = gi; - aj[ninside] = gj; - ti[ninside] = itype; - tj[ninside] = atomtype[gj]; - ninside++; - pairnumsum[ii+1] += 1; - } - } - } - - pairnumsum[0] = 0; - for (int ii=0; ii j) - ik = lk + s; - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - theta = acos(costhe); - - for (int p=0; p rcutij) { - sfac = 0.0; - } - else { - double rcutfac0 = MY_PI / (rcutij - rmin0); - sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0); - } - } - sfac *= wjelem[tj[ij]]; - - double r0inv; - double a_r, a_i, b_r, b_i; - double rootpq; - int jdim = twojmax + 1; - - r0inv = 1.0 / sqrt(r * r + z0 * z0); - a_r = r0inv * z0; - a_i = -r0inv * z; - b_r = r0inv * y; - b_i = -r0inv * x; - - Sr[ij+0*ijnum] = 1.0; - Si[ij+0*ijnum] = 0.0; - for (int j = 1; j <= twojmax; j++) { - int jju = idxu_block[j]; - int jjup = idxu_block[j-1]; - - // fill in left side of matrix layer from previous layer - - for (int mb = 0; 2*mb <= j; mb++) { - Sr[ij+jju*ijnum] = 0.0; - Si[ij+jju*ijnum] = 0.0; - for (int ma = 0; ma < j; ma++) { - rootpq = rootpqarray[(j - ma)*jdim + (j - mb)]; - int njju = ij+jju*ijnum; - int njju1 = ij+(jju+1)*ijnum; - int njjup = ij+jjup*ijnum; - double u_r = Sr[njjup]; - double u_i = Si[njjup]; - - Sr[njju] += rootpq * (a_r * u_r + a_i * u_i); - Si[njju] += rootpq * (a_r * u_i - a_i * u_r); - - rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)]; - Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i); - Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r); - jju++; - jjup++; - } - jju++; - } - - jju = idxu_block[j]; - jjup = jju+(j+1)*(j+1)-1; - int mbpar = 1; - for (int mb = 0; 2*mb <= j; mb++) { - int mapar = mbpar; - for (int ma = 0; ma <= j; ma++) { - int njju = ij+jju*ijnum; - int njjup = ij+jjup*ijnum; - if (mapar == 1) { - Sr[njjup] = Sr[njju]; - Si[njjup] = -Si[njju]; - } else { - Sr[njjup] = -Sr[njju]; - Si[njjup] = Si[njju]; - } - mapar = -mapar; - jju++; - jjup--; - } - mbpar = -mbpar; - } - } - - for (int k=0; k 0) - snapdesc_ij(eatom4, rij, tmpmem, atomtype, idxi, ti, tj, natom, Nij); - - // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials - - podArraySetValue(tmpmem, 1.0, natom); - - char cht = 'T'; - double one = 1.0; - int inc1 = 1; - DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &one, gd, &inc1); -} - -double MLPOD::calculate_energy(double *effectivecoeff, double *gd, double *coeff) -{ - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int nd22 = pod.nd22; - int nd23 = pod.nd23; - int nd24 = pod.nd24; - int nd33 = pod.nd33; - int nd34 = pod.nd34; - int nd44 = pod.nd44; - int nd234 = pod.nd234; - int nd333 = pod.nd333; - int nd444 = pod.nd444; - int nc2 = pod.nc2; - int nc3 = pod.nc3; - int nc4 = pod.nc4; - - // two-body, three-body, and four-body descriptors - - double *d2 = &gd[nd1]; - double *d3 = &gd[nd1+nd2]; - double *d4 = &gd[nd1+nd2+nd3]; - - // quadratic and cubic POD coefficients - - double *coeff22 = &coeff[nd1234]; - double *coeff23 = &coeff[nd1234+nd22]; - double *coeff24 = &coeff[nd1234+nd22+nd23]; - double *coeff33 = &coeff[nd1234+nd22+nd23+nd24]; - double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33]; - double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34]; - double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44]; - double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234]; - double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333]; - - // calculate energy for linear potentials - - double energy = 0.0; - for (int i=0; i< nd1234; i++) { - effectivecoeff[i] = 0.0; - energy += coeff[i]*gd[i]; - } - - // effective POD coefficients for calculating force - - double *c2 = &effectivecoeff[nd1]; - double *c3 = &effectivecoeff[nd1+nd2]; - double *c4 = &effectivecoeff[nd1+nd2+nd3]; - - // calculate energy for quadratic22 potential - - if (nd22 > 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) effectivecoeff[i] += coeff[i]; - - return energy; -} - -double MLPOD::calculate_energy(double *energycoeff, double *forcecoeff, double *gd, - double *gdall, double *coeff) -{ - int nd1 = pod.nd1; - int nd2 = pod.nd2; - int nd3 = pod.nd3; - int nd4 = pod.nd4; - int nd1234 = nd1+nd2+nd3+nd4; - int nd22 = pod.nd22; - int nd23 = pod.nd23; - int nd24 = pod.nd24; - int nd33 = pod.nd33; - int nd34 = pod.nd34; - int nd44 = pod.nd44; - int nd234 = pod.nd234; - int nd333 = pod.nd333; - int nd444 = pod.nd444; - int nc2 = pod.nc2; - int nc3 = pod.nc3; - int nc4 = pod.nc4; - - // quadratic and cubic POD coefficients - - double *coeff22 = &coeff[nd1234]; - double *coeff23 = &coeff[nd1234+nd22]; - double *coeff24 = &coeff[nd1234+nd22+nd23]; - double *coeff33 = &coeff[nd1234+nd22+nd23+nd24]; - double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33]; - double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34]; - double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44]; - double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234]; - double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333]; - - // sum global descriptors over all MPI ranks - - MPI_Allreduce(gd, gdall, nd1234, MPI_DOUBLE, MPI_SUM, world); - - for (int i=0; i< nd1234; i++) { - energycoeff[i] = 0.0; - forcecoeff[i] = 0.0; - } - - // effective POD coefficients for calculating force - - double *c2 = &forcecoeff[nd1]; - double *c3 = &forcecoeff[nd1+nd2]; - double *c4 = &forcecoeff[nd1+nd2+nd3]; - - // effective POD coefficients for calculating energy - - double *ce2 = &energycoeff[nd1]; - double *ce3 = &energycoeff[nd1+nd2]; - double *ce4 = &energycoeff[nd1+nd2+nd3]; - - // two-body, three-body, and four-body descriptors - - double *d2 = &gdall[nd1]; - double *d3 = &gdall[nd1+nd2]; - double *d4 = &gdall[nd1+nd2+nd3]; - - // calculate energy for quadratic22 potential - - if (nd22 > 0) quadratic_coefficients(ce2, c2, d2, coeff22, pod.quadratic22, nc2); - - // calculate energy for quadratic23 potential - - if (nd23 > 0) quadratic_coefficients(ce2, ce3, c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3); - - // calculate energy for quadratic24 potential - - if (nd24 > 0) quadratic_coefficients(ce2, ce4, c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4); - - // calculate energy for quadratic33 potential - - if (nd33 > 0) quadratic_coefficients(ce3, c3, d3, coeff33, pod.quadratic33, nc3); - - // calculate energy for quadratic34 potential - - if (nd34 > 0) quadratic_coefficients(ce3, ce4, c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4); - - // calculate energy for quadratic44 potential - - if (nd44 > 0) quadratic_coefficients(ce4, c4, d4, coeff44, pod.quadratic44, nc4); - - // calculate energy for cubic234 potential - - if (nd234 > 0) cubic_coefficients(ce2, ce3, ce4, c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4); - - // calculate energy for cubic333 potential - - if (nd333 > 0) cubic_coefficients(ce3, c3, d3, coeff333, pod.cubic333, nc3); - - // calculate energy for cubic444 potential - - if (nd444 > 0) cubic_coefficients(ce4, c4, d4, coeff444, pod.cubic444, nc4); - - // calculate effective POD coefficients - - for (int i=0; i< nd1234; i++) { - energycoeff[i] += coeff[i]; - forcecoeff[i] += coeff[i]; - } - - // calculate energy - - double energy = 0.0; - for (int i=0; i< nd1234; i++) - energy += energycoeff[i]*gd[i]; - - return energy; -} - -void MLPOD::pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int /*natom*/, int N) -{ - int nelements2 = nelements*(nelements+1)/2; - for (int n=0; n j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = sqrt(1.0 - costhe*costhe); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p 0) - pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij); -} - -double MLPOD::energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, double *gd, double *rij, - double *tmpmem, int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij) -{ - int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4; - double *eatom = &tmpmem[0]; - - podArraySetValue(gd, 0.0, nd1234); - linear_descriptors_ij(gd, eatom, rij, &tmpmem[natom*nd1234], pairnumsum, atomtype, idxi, ti, tj, natom, Nij); - - // Need to do MPI_Allreduce on gd for parallel - - double energy = calculate_energy(effectivecoeff, gd, podcoeff); - - podArraySetValue(force, 0.0, 3*natom); - - calculate_force(force, effectivecoeff, rij, tmpmem, pairnumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij); - - return energy; -} - - -void MLPOD::pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int /*natom*/, int N) -{ - int nelements2 = nelements*(nelements+1)/2; - for (int n=0; n j) - ik = lk + s; - k = aj[ik]; // atom k - typek = tj[ik] - 1; - xik1 = yij[0+dim*ik]; // xk - xi - xik2 = yij[1+dim*ik]; // xk - xi - xik3 = yij[2+dim*ik]; // xk - xi s - riksq = xik1*xik1 + xik2*xik2 + xik3*xik3; - rik = sqrt(riksq); - - xdot = xij1*xik1 + xij2*xik2 + xij3*xik3; - costhe = xdot/(rij*rik); - costhe = costhe > 1.0 ? 1.0 : costhe; - costhe = costhe < -1.0 ? -1.0 : costhe; - xdot = costhe*(rij*rik); - - sinthe = pow(1.0 - costhe*costhe, 0.5); - sinthe = sinthe > 1e-12 ? sinthe : 1e-12; - theta = acos(costhe); - dtheta = -1.0/sinthe; - - tm1 = 1.0/(rij*rijsq*rik); - tm2 = 1.0/(rij*riksq*rik); - dct1 = (xik1*rijsq - xij1*xdot)*tm1; - dct2 = (xik2*rijsq - xij2*xdot)*tm1; - dct3 = (xik3*rijsq - xij3*xdot)*tm1; - dct4 = (xij1*riksq - xik1*xdot)*tm2; - dct5 = (xij2*riksq - xik2*xdot)*tm2; - dct6 = (xij3*riksq - xik3*xdot)*tm2; - - for (int p=0; p 0) - pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij); -} diff --git a/src/ML-POD/mlpod.h b/src/ML-POD/mlpod.h deleted file mode 100644 index 54e75988be..0000000000 --- a/src/ML-POD/mlpod.h +++ /dev/null @@ -1,308 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifndef LMP_MLPOD_H -#define LMP_MLPOD_H - -#include "pointers.h" - -#define DDOT ddot_ -#define DGEMV dgemv_ -#define DGEMM dgemm_ -#define DGETRF dgetrf_ -#define DGETRI dgetri_ -#define DSYEV dsyev_ -#define DPOSV dposv_ - -extern "C" { -double DDOT(int *, double *, int *, double *, int *); -void DGEMV(char *, int *, int *, double *, double *, int *, double *, int *, double *, double *, - int *); -void DGEMM(char *, char *, int *, int *, int *, double *, double *, int *, double *, int *, - double *, double *, int *); -void DGETRF(int *, int *, double *, int *, int *, int *); -void DGETRI(int *, double *, int *, int *, double *, int *, int *); -void DSYEV(char *, char *, int *, double *, int *, double *, double *, int *, int *); -void DPOSV(char *, int *, int *, double *, int *, double *, int *, int *); -} - -namespace LAMMPS_NS { - -class MLPOD : protected Pointers { - - private: - // functions for reading input files - - void read_pod(const std::string &pod_file); - void read_coeff_file(const std::string &coeff_file); - - // functions for calculating/collating POD descriptors/coefficients for energies - - void podradialbasis(double *rbf, double *drbf, double *xij, double *besselparams, double rin, - double rmax, int besseldegree, int inversedegree, int nbesselpars, int N); - void pod1body(double *eatom, double *fatom, int *atomtype, int nelements, int natom); - void podtally2b(double *eatom, double *fatom, double *eij, double *fij, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int N); - void pod3body(double *eatom, double *fatom, double *rij, double *e2ij, double *f2ij, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, - int nrbf, int nabf, int nelements, int natom, int Nij); - void poddesc(double *eatom1, double *fatom1, double *eatom2, double *fatom2, double *eatom3, - double *fatom3, double *rij, double *Phi, double *besselparams, double *tmpmem, - double rin, double rcut, int *pairnumsum, int *atomtype, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3, - int nabf, int nelements, int Nij, int natom); - double quadratic_coefficients(double *c2, double *c3, double *d2, double *d3, double *coeff23, - int *quadratic, int nc2, int nc3); - double quadratic_coefficients(double *c3, double *d3, double *coeff33, int *quadratic, int nc3); - double cubic_coefficients(double *c2, double *c3, double *c4, double *d2, double *d3, double *d4, - double *coeff234, int *cubic, int nc2, int nc3, int nc4); - double cubic_coefficients(double *c3, double *d3, double *coeff333, int *cubic, int nc3); - double quadratic_coefficients(double *ce2, double *ce3, double *c2, double *c3, double *d2, - double *d3, double *coeff23, int *quadratic, int nc2, int nc3); - double quadratic_coefficients(double *ce3, double *c3, double *d3, double *coeff33, - int *quadratic, int nc3); - double cubic_coefficients(double *ce2, double *ce3, double *ce4, double *c2, double *c3, - double *c4, double *d2, double *d3, double *d4, double *coeff234, - int *cubic, int nc2, int nc3, int nc4); - double cubic_coefficients(double *ce3, double *c3, double *d3, double *coeff333, int *cubic, - int nc3); - - // functions for calculating/collating SNAP descriptors/coefficients for energies - - void snapSetup(int twojmax, int ntypes); - void InitSnap(); - void snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, double *rootpqarray, - double *rij, double *wjelem, double *radelem, double rmin0, double rfac0, - double rcutfac, int *idxu_block, int *ti, int *tj, int twojmax, - int idxu_max, int ijnum, int switch_flag); - void snapZeroUarraytot2(double *Stotr, double *Stoti, double wself, int *idxu_block, int *type, - int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max, - int nelements, int twojmax, int inum); - void snapAddUarraytot(double *Stotr, double *Stoti, double *Sr, double *Si, int *map, int *ai, - int *tj, int idxu_max, int inum, int ijnum, int chemflag); - void snapComputeZi2(double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, - double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax, - int idxu_max, int idxz_max, int nelements, int bnorm_flag, int inum); - void snapComputeBi1(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, - int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max, - int idxu_max, int idxz_max, int nelements, int inum); - void snapComputeDbidrj(double *dblist, double *zlist_r, double *zlist_i, double *dulist_r, - double *dulist_i, int *idxb, int *idxu_block, int *idxz_block, int *map, - int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max, - int nelements, int bnorm_flag, int chemflag, int inum, int ijnum); - void snapdesc(double *blist, double *bd, double *rij, double *tmpmem, int *atomtype, int *ai, - int *aj, int *ti, int *tj, int natom, int Nij); - - // functions for calculating/collating POD descriptors/coefficients for forces - - void podradialbasis(double *rbf, double *xij, double *besselparams, double rin, double rmax, - int besseldegree, int inversedegree, int nbesselpars, int N); - void pod1body(double *eatom, int *atomtype, int nelements, int natom); - void podtally2b(double *eatom, double *eij, int *ai, int *ti, int *tj, int *elemindex, - int nelements, int nbf, int natom, int N); - void pod3body(double *eatom, double *yij, double *e2ij, double *tmpmem, int *elemindex, - int *pairnumsum, int *ai, int *ti, int *tj, int nrbf, int nabf, int nelements, - int natom, int Nij); - void poddesc_ij(double *eatom1, double *eatom2, double *eatom3, double *rij, double *Phi, - double *besselparams, double *tmpmem, double rin, double rcut, int *pairnumsum, - int *atomtype, int *ai, int *ti, int *tj, int *elemindex, int *pdegree, - int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, - int natom); - void snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *rij, double *wjelem, - double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block, - int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag); - void snapdesc_ij(double *blist, double *rij, double *tmpmem, int *atomtype, int *ai, int *ti, - int *tj, int natom, int Nij); - void pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij); - void pod3body_force(double *force, double *yij, double *e2ij, double *f2ij, double *coeff3, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, - int *tj, int nrbf, int nabf, int nelements, int natom, int Nij); - void snapTallyForce(double *force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, - int ijnum, int ncoeff, int ntype); - void pod4body_force(double *force, double *rij, double *coeff4, double *tmpmem, int *atomtype, - int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij); - void pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, int *ti, - int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij); - void pod3body_force(double **force, double *yij, double *e2ij, double *f2ij, double *coeff3, - double *tmpmem, int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, - int *tj, int nrbf, int nabf, int nelements, int natom, int Nij); - void snapTallyForce(double **force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, - int ijnum, int ncoeff, int ntype); - void pod4body_force(double **force, double *rij, double *coeff4, double *tmpmem, int *atomtype, - int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij); - - // eigenproblem functions - - void podeigenvaluedecomposition(double *Phi, double *Lambda, double *besselparams, double rin, - double rcut, int besseldegree, int inversedegree, int nbesselpars, - int N); - - public: - MLPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file); - - MLPOD(LAMMPS *lmp) : Pointers(lmp){}; - ~MLPOD() override; - - struct podstruct { - podstruct(); - virtual ~podstruct(); - - std::vector species; - int twobody[3]; - int threebody[4]; - int fourbody[4]; - int *pbc; - int *elemindex; - - int quadratic22[2]; - int quadratic23[2]; - int quadratic24[2]; - int quadratic33[2]; - int quadratic34[2]; - int quadratic44[2]; - int cubic234[3]; - int cubic333[3]; - int cubic444[3]; - int nelements; - int onebody; - int besseldegree; - int inversedegree; - - int quadraticpod; - - double rin; - double rcut; - double *besselparams; - double *coeff; - double *Phi2, *Phi3, *Phi4, *Lambda2, *Lambda3, *Lambda4; - - // variables declaring number of snapshots, descriptors, and combinations - - int nbesselpars = 3; - int ns2, ns3, - ns4; // number of snapshots for radial basis functions for linear POD potentials - int nc2, nc3, nc4; // number of chemical combinations for linear POD potentials - int nbf1, nbf2, nbf3, nbf4; // number of basis functions for linear POD potentials - int nd1, nd2, nd3, nd4; // number of descriptors for linear POD potentials - int nd22, nd23, nd24, nd33, nd34, nd44; // number of descriptors for quadratic POD potentials - int nd234, nd333, nd444; // number of descriptors for cubic POD potentials - int nrbf3, nabf3, nrbf4, nabf4; - int nd, nd1234; - - int snaptwojmax; // also used to tell if SNAP is used when allocating/deallocating - int snapchemflag; - double snaprfac0; - double snapelementradius[10]; - double snapelementweight[10]; - }; - - struct snastruct { - int twojmax; - int ncoeff; - int idxb_max; - int idxu_max; - int idxz_max; - int idxcg_max; - int ntypes; - int nelements; - int ndoubles; // number of multi-element pairs - int ntriples; // number of multi-element triplets - int bnormflag; - int chemflag; - int switchflag; - int bzeroflag; - int wselfallflag; - - double wself; - double rmin0; - double rfac0; - double rcutfac; - double rcutmax; - - int *map; // map types to [0,nelements) - int *idx_max; - int *idxz; - int *idxz_block; - int *idxb; - int *idxb_block; - int *idxu_block; - int *idxcg_block; - - double *rcutsq; - double *radelem; - double *wjelem; - double *bzero; - double *fac; - double *rootpqarray; - double *cglist; - }; - - podstruct pod; - snastruct sna; - - // functions for collecting/collating arrays - - void podMatMul(double *c, double *a, double *b, int r1, int c1, int c2); - void podArraySetValue(double *y, double a, int n); - void podArrayCopy(double *y, double *x, int n); - void podArrayFill(int *output, int start, int length); - - // functions for calculating energy and force descriptors - - void podNeighPairs(double *xij, double *x, int *ai, int *aj, int *ti, int *tj, int *pairlist, - int *pairnumsum, int *atomtype, int *alist, int inum, int dim); - void linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype, - int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, - int natom, int Nij); - void quadratic_descriptors(double *d23, double *dd23, double *d2, double *d3, double *dd2, - double *dd3, int M2, int M3, int N); - void quadratic_descriptors(double *d33, double *dd33, double *d3, double *dd3, int M3, int N); - void cubic_descriptors(double *d234, double *dd234, double *d2, double *d3, double *d4, - double *dd2, double *dd3, double *dd4, int M2, int M3, int M4, int N); - void cubic_descriptors(double *d333, double *Dd333, double *d3, double *Dd3, int M3, int N); - double calculate_energyforce(double *force, double *gd, double *gdd, double *coeff, double *tmp, - int natom); - double energyforce_calculation(double *f, double *gd, double *gdd, double *coeff, double *y, - int *atomtype, int *alist, int *pairlist, int *pairnum, - int *pairnumsum, int *tmpint, int natom, int Nij); - - // functions for calculating energies and forces - - void podNeighPairs(double *rij, double *x, int *idxi, int *ai, int *aj, int *ti, int *tj, - int *pairnumsum, int *atomtype, int *jlist, int *alist, int inum); - int lammpsNeighPairs(double *rij, double **x, double rcutsq, int *idxi, int *ai, int *aj, int *ti, - int *tj, int *pairnumsum, int *atomtype, int *numneigh, int *ilist, - int **jlist, int inum); - void linear_descriptors_ij(double *gd, double *eatom, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *ai, int *ti, int *tj, int natom, - int Nij); - double calculate_energy(double *effectivecoeff, double *gd, double *coeff); - double calculate_energy(double *energycoeff, double *forcecoeff, double *gd, double *gdall, - double *coeff); - void calculate_force(double *force, double *effectivecoeff, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, - int *tj, int natom, int Nij); - void calculate_force(double **force, double *effectivecoeff, double *rij, double *tmpmem, - int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, - int *tj, int natom, int Nij); - double energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, - double *gd, double *rij, double *tmpmem, int *pairnumsum, - int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, - int natom, int Nij); - -}; - -} // namespace LAMMPS_NS - -#endif diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index d106b11a18..b17aa5d08f 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -17,54 +17,138 @@ #include "pair_pod.h" -#include "mlpod.h" +#include "eapod.h" #include "atom.h" #include "comm.h" #include "error.h" #include "force.h" +#include "math_const.h" +#include "math_special.h" #include "memory.h" #include "neigh_list.h" #include "neighbor.h" +#include "tokenizer.h" + +#include +#include +#include using namespace LAMMPS_NS; +using MathConst::MY_PI; +using MathSpecial::powint; + +#define MAXLINE 1024 /* ---------------------------------------------------------------------- */ -PairPOD::PairPOD(LAMMPS *lmp) : - Pair(lmp), gd(nullptr), gdall(nullptr), podcoeff(nullptr), newpodcoeff(nullptr), - energycoeff(nullptr), forcecoeff(nullptr), podptr(nullptr), tmpmem(nullptr), typeai(nullptr), - numneighsum(nullptr), rij(nullptr), idxi(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), - tj(nullptr) +PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) { single_enable = 0; restartinfo = 0; one_coeff = 1; manybody_flag = 1; centroidstressflag = CENTROID_NOTAVAIL; - peratom_warn = true; + peratom_warn = false; - dim = 3; - nablockmax = 0; + ni = 0; + nimax = 0; nij = 0; - nijmax = 0; - szd = 0; + nijmax = 0; + atomBlockSize = 4096; + nAtomBlocks = 0; + + rij = nullptr; + fij = nullptr; + ei = nullptr; + typeai = nullptr; + numij = nullptr; + idxi = nullptr; + ai = nullptr; + aj = nullptr; + ti = nullptr; + tj = nullptr; + Phi = nullptr; + rbf = nullptr; + rbfx = nullptr; + rbfy = nullptr; + rbfz = nullptr; + abf = nullptr; + abfx = nullptr; + abfy = nullptr; + abfz = nullptr; + sumU = nullptr; + Centroids = nullptr; + Proj = nullptr; + bd = nullptr; + bdd = nullptr; + pd = nullptr; + pdd = nullptr; + coefficients = nullptr; + pn3 = nullptr; + pc3 = nullptr; + pa4 = nullptr; + pb4 = nullptr; + pc4 = nullptr; + ind23 = nullptr; + ind32 = nullptr; + ind33l = nullptr; + ind33r = nullptr; + ind34l = nullptr; + ind34r = nullptr; + ind44l = nullptr; + ind44r = nullptr; + elemindex = nullptr; } /* ---------------------------------------------------------------------- */ PairPOD::~PairPOD() { - free_tempmemory(); - memory->destroy(podcoeff); - memory->destroy(newpodcoeff); - memory->destroy(gd); - memory->destroy(gdall); - memory->destroy(energycoeff); - memory->destroy(forcecoeff); - - delete podptr; + memory->destroy(rij); + memory->destroy(fij); + memory->destroy(ei); + memory->destroy(typeai); + memory->destroy(numij); + memory->destroy(idxi); + memory->destroy(ai); + memory->destroy(aj); + memory->destroy(ti); + memory->destroy(tj); + memory->destroy(Phi); + memory->destroy(rbf); + memory->destroy(rbfx); + memory->destroy(rbfy); + memory->destroy(rbfz); + memory->destroy(abf); + memory->destroy(abfx); + memory->destroy(abfy); + memory->destroy(abfz); + memory->destroy(sumU); + memory->destroy(Centroids); + memory->destroy(Proj); + memory->destroy(bd); + memory->destroy(bdd); + memory->destroy(pd); + memory->destroy(pdd); + memory->destroy(coefficients); + memory->destroy(pn3); + memory->destroy(pc3); + memory->destroy(pa4); + memory->destroy(pb4); + memory->destroy(pc4); + memory->destroy(ind23); + memory->destroy(ind32); + memory->destroy(ind33l); + memory->destroy(ind33r); + memory->destroy(ind34l); + memory->destroy(ind34r); + memory->destroy(ind44l); + memory->destroy(ind44r); + memory->destroy(elemindex); + delete fastpodptr; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -91,67 +175,94 @@ void PairPOD::compute(int eflag, int vflag) int *type = atom->type; int *ilist = list->ilist; int inum = list->inum; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; - // initialize global descriptors to zero - - int nd1234 = podptr->pod.nd1234; - podptr->podArraySetValue(gd, 0.0, nd1234); + double rcutsq = rcut*rcut; + double evdwl = 0.0; + int blockMode = 0; + if (blockMode==0) { for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; // allocate temporary memory - if (nijmax < jnum) { nijmax = MAX(nijmax, jnum); - nablockmax = 1; - free_tempmemory(); - estimate_tempmemory(); - allocate_tempmemory(); + fastpodptr->free_temp_memory(); + fastpodptr->allocate_temp_memory(nijmax); } - // get neighbor pairs for atom i + double *rij1 = &fastpodptr->tmpmem[0]; + double *fij1 = &fastpodptr->tmpmem[3*nijmax]; + double *tmp = &fastpodptr->tmpmem[6*nijmax]; + int *ai1 = &fastpodptr->tmpint[0]; + int *aj1 = &fastpodptr->tmpint[nijmax]; + int *ti1 = &fastpodptr->tmpint[2*nijmax]; + int *tj1 = &fastpodptr->tmpint[3*nijmax]; + lammpsNeighborList(rij1, ai1, aj1, ti1, tj1, x, firstneigh, type, map, numneigh, rcutsq, i); + + evdwl = fastpodptr->peratomenergyforce(fij1, rij1, tmp, ti1, tj1, nij); + + // tally atomic energy to global energy + ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); - lammpsNeighPairs(x, firstneigh, type, map, numneigh, i); + // tally atomic force to global force + tallyforce(f, fij1, ai1, aj1, nij); - // compute global POD descriptors for atom i - - podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, typeai, idxi, ti, - tj, 1, nij); + // tally atomic stress + if (vflag) { + for (int jj = 0; jj < nij; jj++) { + int j = aj1[jj]; + ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0, + fij1[0 + 3*jj],fij1[1 + 3*jj],fij1[2 + 3*jj], + -rij1[0 + 3*jj], -rij1[1 + 3*jj], -rij1[2 + 3*jj]); + } + } + } } + else if (blockMode == 1) { + // determine the number of atom blocks and divide atoms into blocks + nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); + if (nAtomBlocks > 100) nAtomBlocks = 100; + divideInterval(atomBlocks, inum, nAtomBlocks); - int nd22 = podptr->pod.nd22; - int nd23 = podptr->pod.nd23; - int nd24 = podptr->pod.nd24; - int nd33 = podptr->pod.nd33; - int nd34 = podptr->pod.nd34; - int nd44 = podptr->pod.nd44; - int nd = podptr->pod.nd; - bigint natom = atom->natoms; - - for (int j = nd1234; j < (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j++) - newpodcoeff[j] = podcoeff[j] / (natom); - - for (int j = (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j < nd; j++) - newpodcoeff[j] = podcoeff[j] / (natom * natom); - - // compute energy and effective coefficients - eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff); - - for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; - - // get neighbor pairs for atom i - - lammpsNeighPairs(x, firstneigh, type, map, numneigh, i); - - // compute atomic force for atom i - - podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, typeai, idxi, ai, aj, ti, tj, - 1, nij); + int nmax = 0; + for (int block =0; blockdestroy(podcoeff); - memory->destroy(newpodcoeff); - memory->destroy(energycoeff); - memory->destroy(forcecoeff); - memory->destroy(gd); - memory->destroy(gdall); - memory->create(podcoeff, podptr->pod.nd, "pair:podcoeff"); - memory->create(newpodcoeff, podptr->pod.nd, "pair:newpodcoeff"); - memory->create(energycoeff, podptr->pod.nd1234, "pair:energycoeff"); - memory->create(forcecoeff, podptr->pod.nd1234, "pair:forcecoeff"); - memory->create(gd, podptr->pod.nd1234, "pair:gd"); - memory->create(gdall, podptr->pod.nd1234, "pair:gdall"); - podptr->podArrayCopy(podcoeff, podptr->pod.coeff, podptr->pod.nd); - podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd); + if (fastpodptr->nClusters > 1) { + if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); + if (centroid_file == "") error->all(FLERR,"The centroids file name can not be empty when the number of clusters is greater than 1."); } + + copy_data_from_pod_class(); + rcut = fastpodptr->rcut; + + memory->destroy(fastpodptr->tmpmem); + memory->destroy(fastpodptr->tmpint); for (int ii = 0; ii < np1; ii++) - for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut; + for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = fastpodptr->rcut * fastpodptr->rcut; } /* ---------------------------------------------------------------------- @@ -222,7 +329,7 @@ void PairPOD::init_style() neighbor->add_request(this, NeighConst::REQ_FULL); // reset flag to print warning about per-atom energies or stresses - peratom_warn = true; + peratom_warn = false; } /* ---------------------------------------------------------------------- @@ -232,7 +339,16 @@ void PairPOD::init_style() double PairPOD::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); - return podptr->pod.rcut; + + double rcut = 0.0; + rcut = fastpodptr->rcut; + + return rcut; +} + +void PairPOD::allocate() +{ + allocated = 1; } /* ---------------------------------------------------------------------- @@ -245,67 +361,13 @@ double PairPOD::memory_usage() return bytes; } -void PairPOD::free_tempmemory() +void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, + double **x, int **firstneigh, int *atomtypes, int *map, + int *numneigh, double rcutsq, int gi) { - memory->destroy(rij); - memory->destroy(idxi); - memory->destroy(ai); - memory->destroy(aj); - memory->destroy(ti); - memory->destroy(tj); - memory->destroy(numneighsum); - memory->destroy(typeai); - memory->destroy(tmpmem); -} - -void PairPOD::allocate_tempmemory() -{ - memory->create(rij, dim * nijmax, "pair:rij"); - memory->create(idxi, nijmax, "pair:idxi"); - memory->create(ai, nijmax, "pair:ai"); - memory->create(aj, nijmax, "pair:aj"); - memory->create(ti, nijmax, "pair:ti"); - memory->create(tj, nijmax, "pair:tj"); - memory->create(numneighsum, nablockmax + 1, "pair:numneighsum"); - memory->create(typeai, nablockmax, "pair:typeai"); - memory->create(tmpmem, szd, "pair:tmpmem"); -} - -void PairPOD::estimate_tempmemory() -{ - int nrbf2 = podptr->pod.nbf2; - int nabf3 = podptr->pod.nabf3; - int nrbf3 = podptr->pod.nrbf3; - int ns2 = podptr->pod.ns2; - int ns3 = podptr->pod.ns3; - - szd = dim * nijmax + (1 + dim) * nijmax * MAX(nrbf2 + ns2, nrbf3 + ns3) + (nabf3 + 1) * 7; - int szsnap = 0; - if (podptr->sna.twojmax > 0) { - szsnap += nijmax * dim; - szsnap += MAX(2 * podptr->sna.idxu_max * nijmax, - 2 * podptr->sna.idxz_max * podptr->sna.ndoubles * - nablockmax); // (Ur, Ui) and (Zr, Zi) - szsnap += 2 * podptr->sna.idxu_max * dim * nijmax; // dUr, dUi - szsnap += MAX(podptr->sna.idxb_max * podptr->sna.ntriples * dim * nijmax, - 2 * podptr->sna.idxu_max * podptr->sna.nelements * - nablockmax); // dblist and (Utotr, Utoti) - } - - szd = MAX(szsnap, szd); - szd = nablockmax * (podptr->pod.nd1234) + szd; -} - -void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, - int *numneigh, int gi) -{ - - double rcutsq = podptr->pod.rcut * podptr->pod.rcut; - nij = 0; int itype = map[atomtypes[gi]] + 1; int m = numneigh[gi]; - typeai[0] = itype; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j double delx = x[gj][0] - x[gi][0]; // xj - xi @@ -313,18 +375,1293 @@ void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int double delz = x[gj][2] - x[gi][2]; // xj - xi double rsq = delx * delx + dely * dely + delz * delz; if (rsq < rcutsq && rsq > 1e-20) { - rij[nij * 3 + 0] = delx; - rij[nij * 3 + 1] = dely; - rij[nij * 3 + 2] = delz; - idxi[nij] = 0; - ai[nij] = gi; - aj[nij] = gj; - ti[nij] = itype; - tj[nij] = map[atomtypes[gj]] + 1; + rij1[nij * 3 + 0] = delx; + rij1[nij * 3 + 1] = dely; + rij1[nij * 3 + 2] = delz; + ai1[nij] = gi; + aj1[nij] = gj; + ti1[nij] = itype; + tj1[nij] = map[atomtypes[gj]] + 1; nij++; } } - - numneighsum[0] = 0; - numneighsum[1] = nij; } + +void PairPOD::NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) +{ + for (int i=0; i 1e-20) n++; + } + numij[1+i] = n; + } +} + +int PairPOD::numberOfNeighbors() +{ + int n = 0; + for (int i=1; i<=ni; i++) { + n += numij[i]; + numij[i] += numij[i-1]; + } + return n; +} + +void PairPOD::NeighborList(double **x, int **firstneigh, int *atomtypes, int *map, + int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) +{ + for (int i=0; i 1e-20) { + int nij1 = nij0 + k; + rij[nij1 * 3 + 0] = delx; + rij[nij1 * 3 + 1] = dely; + rij[nij1 * 3 + 2] = delz; + idxi[nij1] = i; + ai[nij1] = gi; + aj[nij1] = gj; + ti[nij1] = itype; + tj[nij1] = map[atomtypes[gj]] + 1; + k++; + } + } + } +} + +void PairPOD::tallyforce(double **force, double *fij, int *ai, int *aj, int N) +{ + for (int n=0; nnelements; // number of elements + onebody = fastpodptr->onebody; // one-body descriptors + besseldegree = fastpodptr->besseldegree; // degree of Bessel functions + inversedegree = fastpodptr->inversedegree; // degree of inverse functions + nbesselpars = fastpodptr->nbesselpars; // number of Bessel parameters + nCoeffPerElement = fastpodptr->nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + ns = fastpodptr->ns; // number of snapshots for radial basis functions + nl1 = fastpodptr->nl1; // number of one-body descriptors + nl2 = fastpodptr->nl2; // number of two-body descriptors + nl3 = fastpodptr->nl3; // number of three-body descriptors + nl4 = fastpodptr->nl4; // number of four-body descriptors + nl23 = fastpodptr->nl23; // number of two-body x three-body descriptors + nl33 = fastpodptr->nl33; // number of three-body x three-body descriptors + nl34 = fastpodptr->nl34; // number of three-body x four-body descriptors + nl44 = fastpodptr->nl44; // number of four-body x four-body descriptors + n23 = fastpodptr->n23; + n32 = fastpodptr->n32; + nl = fastpodptr->nl; // number of local descriptors + nrbf2 = fastpodptr->nrbf2; + nrbf3 = fastpodptr->nrbf3; + nrbf4 = fastpodptr->nrbf4; + nrbfmax = fastpodptr->nrbfmax; // number of radial basis functions + nabf3 = fastpodptr->nabf3; // number of three-body angular basis functions + nabf4 = fastpodptr->nabf4; // number of four-body angular basis functions + K3 = fastpodptr->K3; // number of three-body monomials + K4 = fastpodptr->K4; // number of four-body monomials + Q4 = fastpodptr->Q4; // number of four-body monomial coefficients + nClusters = fastpodptr->nClusters; // number of environment clusters + nComponents = fastpodptr->nComponents; // number of principal components + Mdesc = fastpodptr->Mdesc; // number of base descriptors + + rin = fastpodptr->rin; + rcut = fastpodptr->rcut; + rmax = rcut - rin; + besselparams[0] = fastpodptr->besselparams[0]; + besselparams[1] = fastpodptr->besselparams[1]; + besselparams[2] = fastpodptr->besselparams[2]; + + memory->create(abftm, 4*K3, "abftm"); + memory->create(elemindex, nelements*nelements, "elemindex"); + for (int i=0; ielemindex[i]; + + memory->create(Phi, ns * ns, "pair_pod:Phi"); + for (int i=0; iPhi[i]; + + memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); + for (int i=0; icoeff[i]; + + if (nClusters > 1) { + memory->create(Proj, Mdesc * nComponents * nelements, "pair_pod:Proj"); + for (int i=0; iProj[i]; + + memory->create(Centroids, nClusters * nComponents * nelements, "pair_pod:Centroids"); + for (int i=0; iCentroids[i]; + } + + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors + for (int i=0; ipn3[i]; + for (int i=0; ipc3[i]; + for (int i=0; ipq3[i]; + for (int i=0; ipa4[i]; + for (int i=0; ipb4[i]; + for (int i=0; ipc4[i]; + + memory->create(ind23, n23, "pair_pod:ind23"); + memory->create(ind32, n32, "pair_pod:ind32"); + memory->create(ind33l, nl33, "pair_pod:ind33l"); + memory->create(ind33r, nl33, "pair_pod:ind33r"); + memory->create(ind34l, nl34, "pair_pod:ind34l"); + memory->create(ind34r, nl34, "pair_pod:ind34r"); + memory->create(ind44l, nl44, "pair_pod:ind44l"); + memory->create(ind44r, nl44, "pair_pod:ind44r"); + for (int i=0; iind23[i]; + for (int i=0; iind32[i]; + for (int i=0; iind33l[i]; + for (int i=0; iind33r[i]; + for (int i=0; iind34l[i]; + for (int i=0; iind34r[i]; + for (int i=0; iind44l[i]; + for (int i=0; iind44r[i]; +} + +void PairPOD::grow_atoms(int Ni) +{ + if (Ni > nimax) { + memory->destroy(ei); + memory->destroy(typeai); + memory->destroy(numij); + memory->destroy(sumU); + memory->destroy(bd); + memory->destroy(pd); + nimax = Ni; + memory->create(ei, nimax, "pair_pod:ei"); + memory->create(typeai, nimax, "pair_pod:typeai"); + memory->create(numij, nimax+1, "pair_pod:typeai"); + int n = nimax * nelements * K3 * nrbfmax; + if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; + memory->create(sumU, n , "pair_pod:sumU"); + memory->create(bd, nimax * Mdesc, "pair_pod:bd"); + memory->create(pd, nimax * nClusters, "pair_pod:pd"); + + for (int i=0; i<=nimax; i++) numij[i] = 0; + } +} + +void PairPOD::grow_pairs(int Nij) +{ + if (Nij > nijmax) { + memory->destroy(rij); + memory->destroy(fij); + memory->destroy(idxi); + memory->destroy(ai); + memory->destroy(aj); + memory->destroy(ti); + memory->destroy(tj); + memory->destroy(rbf); + memory->destroy(rbfx); + memory->destroy(rbfy); + memory->destroy(rbfz); + memory->destroy(abf); + memory->destroy(abfx); + memory->destroy(abfy); + memory->destroy(abfz); + memory->destroy(bdd); + memory->destroy(pdd); + nijmax = Nij; + memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); + memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); + memory->create(idxi, nijmax, "pair_pod:idxi"); + memory->create(ai, nijmax, "pair_pod:ai"); + memory->create(aj, nijmax, "pair_pod:aj"); + memory->create(ti, nijmax, "pair_pod:ti"); + memory->create(tj, nijmax, "pair_pod:tj"); + memory->create(rbf, nijmax * nrbfmax, "pair_pod:rbf"); + memory->create(rbfx, nijmax * nrbfmax, "pair_pod:rbfx"); + memory->create(rbfy, nijmax * nrbfmax, "pair_pod:rbfy"); + memory->create(rbfz, nijmax * nrbfmax, "pair_pod:rbfz"); + int kmax = (K3 > ns) ? K3 : ns; + memory->create(abf, nijmax * kmax, "pair_pod:abf"); + memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); + memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); + memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); + memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); + memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); + } +} + +void PairPOD::divideInterval(int *intervals, int N, int M) +{ + int intervalSize = N / M; // Basic size of each interval + int remainder = N % M; // Remainder to distribute + intervals[0] = 1; // Start of the first interval + for (int i = 1; i <= M; i++) { + intervals[i] = intervals[i - 1] + intervalSize + (remainder > 0 ? 1 : 0); + if (remainder > 0) { + remainder--; + } + } +} + +int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) +{ + if (intervalSize <= 0) { + printf("Interval size must be a positive integer.\n"); + return -1; + } + + int M = N / intervalSize; + if (N % intervalSize != 0) { + M++; // Add an additional interval to cover the remainder + } + + return M; +} + +void PairPOD::radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij) +{ + // Loop over all neighboring atoms + for (int n=0; n0) && (Nij>0)) { + twobodydescderiv(d2, dd2, Ni, Nij); + } + + if ((nl3 > 0) && (Nij>1)) { + angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); + radialangularsum2(Ni, Nij); + + threebodydesc(d3, Ni); + threebodydescderiv(dd3, Ni, Nij); + + if ((nl23>0) && (Nij>2)) { + fourbodydesc23(d23, d2, d3, Ni); + fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, Ni, Nij); + } + + if ((nl33>0) && (Nij>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); + } + + if ((nl4 > 0) && (Nij>2)) { + if (K4 < K3) { + fourbodydesc(d4, Ni); + fourbodydescderiv(dd4, Ni, Nij); + } + + if ((nl34>0) && (Nij>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); + } + + if ((nl44>0) && (Nij>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); + } + } + } +} + +void PairPOD::environment_descriptors(double *ei, double *cb, double *B, int Ni) +{ + double *P = &abf[0]; + double *cp = &abfx[0]; + double *pca = &abfy[0]; // Ni*nComponents + double *D = &abfz[0]; // Ni*nClusters + double *sumD = &rbf[0]; // Ni + + double *proj = &Proj[0]; + double *cent = &Centroids[0]; + double *cefs = &coefficients[0]; + int *tyai = &typeai[0]; + + int nCom = nComponents; + int nCls = nClusters; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + for (int idx=0; idx 1) { + double *cb = &sumU[0]; + environment_descriptors(ei, cb, bd, Ni); + + int N3 = 3*Nij; + for (int n=0; n( sz ), sizeof(double) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(double) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void PairPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols) +{ + FILE *fp = fopen(filename.c_str(), "wb"); + int sz[2]; + sz[0] = nrows; + sz[1] = ncols; + fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); + fwrite( reinterpret_cast( A ), sizeof(int) * (nrows*ncols), 1, fp); + fclose(fp); +} + +void PairPOD::savedatafordebugging() +{ + saveintmatrix2binfile("podtypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podnumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podai.bin", ai, nij, 1); + saveintmatrix2binfile("podaj.bin", aj, nij, 1); + saveintmatrix2binfile("podti.bin", ti, nij, 1); + saveintmatrix2binfile("podtj.bin", tj, nij, 1); + saveintmatrix2binfile("podidxi.bin", idxi, nij, 1); + savematrix2binfile("podrbf.bin", rbf, nrbfmax, nij); + savematrix2binfile("podrbfx.bin", rbfx, nrbfmax, nij); + savematrix2binfile("podrbfy.bin", rbfy, nrbfmax, nij); + savematrix2binfile("podrbfz.bin", rbfz, nrbfmax, nij); + int kmax = (K3 > ns) ? K3 : ns; + savematrix2binfile("podabf.bin", abf, kmax, nij); + savematrix2binfile("podabfx.bin", abfx, kmax, nij); + savematrix2binfile("podabfy.bin", abfy, kmax, nij); + savematrix2binfile("podabfz.bin", abfz, kmax, nij); + savematrix2binfile("podbdd.bin", bdd, 3*nij, Mdesc); + savematrix2binfile("podbd.bin", bd, ni, Mdesc); + savematrix2binfile("podsumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podrij.bin", rij, 3, nij); + savematrix2binfile("podfij.bin", fij, 3, nij); + savematrix2binfile("podei.bin", ei, ni, 1); + error->all(FLERR, "Save data and stop the run for debugging"); +} + diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 62b6e99f3b..90600e7e13 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -25,7 +25,7 @@ PairStyle(pod,PairPOD); namespace LAMMPS_NS { class PairPOD : public Pair { - public: +public: PairPOD(class LAMMPS *); ~PairPOD() override; void compute(int, int) override; @@ -36,42 +36,122 @@ class PairPOD : public Pair { double init_one(int, int) override; double memory_usage() override; - int dim; // typically 3 + void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, + double rcutsq, int i); + void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1, int i2); + void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, + double rcutsq, int i1, int i2); + void tallyenergy(double *ei, int istart, int Ni); + void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); + void tallyforce(double **force, double *fij, int *ai, int *aj, int N); + void divideInterval(int *intervals, int N, int M); + int calculateNumberOfIntervals(int N, int intervalSize); + int numberOfNeighbors(); + + void copy_data_from_pod_class(); + void radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij); + void orthogonalradialbasis(int Nij); + void angularbasis(double *tm, double *tmu, double *tmv, double *tmw, int N); + void radialangularsum(int Ni, int Nij); + void radialangularsum2(int Ni, int Nij); + void twobodydescderiv(double *d2, double *dd2, int Ni, int Nij); + void threebodydesc(double *d3, int Ni); + void threebodydescderiv(double *dd3, int Ni, int Nij); + void extractsumU(int Ni); + void fourbodydesc(double *d4, int Ni); + void fourbodydescderiv(double *dd4, int Ni, int Nij); + void fourbodydesc23(double *d23, double *d2, double *d3, int Ni); + void fourbodydescderiv23(double* dd23, double *d2, double *d3, double *dd2, double *dd3, int *idxi, int Ni, int N); + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, + int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); + void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, + int n12, int nd1, int nd2, int Ni); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, + int *ind1, int *ind2, int *idxi, int n12, int nd1, int nd2, int Ni, int Nij); + void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); + void environment_descriptors(double *ei, double *cb, double *B, int Ni); + void blockatomenergyforce(double *ei, double *fij, int Ni, int Nij); - double *gd; // global linear descriptors - double *gdall; // global linear descriptors summed over all MPI ranks - double *podcoeff; // POD coefficients - double *newpodcoeff; // normalized POD coefficients - double *energycoeff; // energy coefficients - double *forcecoeff; // force coefficients + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + void savedatafordebugging(); - void estimate_tempmemory(); - void free_tempmemory(); - void allocate_tempmemory(); +protected: + class EAPOD *fastpodptr; + virtual void allocate(); + void grow_atoms(int Ni); + void grow_pairs(int Nij); - void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, - int i); + int atomBlockSize; // size of each atom block + int nAtomBlocks; // number of atoms blocks + int atomBlocks[101]; // atom blocks + + int ni; // total number of atoms i + int nij; // total number of pairs (i,j) + int nimax; // maximum number of atoms i + int nijmax; // maximum number of pairs (i,j) - protected: - int nablockmax; // maximum number of atoms per computation block - int nij; // number of atom pairs - int nijmax; // maximum number of atom pairs - int szd; // size of tmpmem + int nelements; // number of elements + int onebody; // one-body descriptors + int besseldegree; // degree of Bessel functions + int inversedegree; // degree of inverse functions + int nbesselpars; // number of Bessel parameters + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int ns; // number of snapshots for radial basis functions + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, n23, n32, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int K3, K4, Q4; // number of monomials + + // environmental variables + int nClusters; // number of environment clusters + int nComponents; // number of principal components + int Mdesc; // number of base descriptors - class MLPOD *podptr; - - // temporary arrays for computation blocks - - double *tmpmem; // temporary memory - int *typeai; // types of atoms I only - int *numneighsum; // cumulative sum for an array of numbers of neighbors + double rin; // inner cut-off radius + double rcut; // outer cut-off radius + double rmax; // rcut - rin + double *rij; // (xj - xi) for all pairs (I, J) - int *idxi; // storing linear indices for all pairs (I, J) + double *fij; // force for all pairs (I, J) + double *ei; // energy for each atom I + int *typeai; // types of atoms I only + int *numij; // number of pairs (I, J) for each atom I + int *idxi; // storing linear indices of atom I for all pairs (I, J) int *ai; // IDs of atoms I for all pairs (I, J) int *aj; // IDs of atoms J for all pairs (I, J) int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) + double besselparams[3]; + double *Phi ; // eigenvectors matrix ns x ns + double *rbf; // radial basis functions nij x nrbfmax + double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax + double *rbfy; // y-derivatives of radial basis functions nij x nrbfmax + double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax + double *abf; // angular basis functions nij x K3 + double *abfx; // x-derivatives of angular basis functions nij x K3 + double *abfy; // y-derivatives of angular basis functions nij x K3 + double *abfz; // z-derivatives of angular basis functions nij x K3 + double *abftm ; // angular basis functions 4 x K3 + double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors ni x Mdesc + double *bdd; // base descriptors derivatives 3 x nij x Mdesc + double *pd; // environment probability descriptors ni x nClusters + double *pdd; // environment probability descriptors derivatives 3 x nij x nClusters + double *coefficients; // coefficients nCoeffPerElement x nelements + int *pq3, *pn3, *pc3; // arrays to compute 3-body angular basis functions + int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions + int *ind23; // n23 + int *ind32; // n32 + int *ind33l, *ind33r; // nl33 + int *ind34l, *ind34r; // nl34 + int *ind44l, *ind44r; // nl44 + int *elemindex; + bool peratom_warn; // print warning about missing per-atom energies or stresses }; From be237f88f6b906147da56d163b5c8a13b09fcd96 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 13 Feb 2024 18:49:11 -0500 Subject: [PATCH 006/332] update kokkospod --- src/KOKKOS/pair_pod_kokkos.cpp | 560 +++++++++++++--------------- src/KOKKOS/pair_pod_kokkos.h | 68 ++-- src/ML-POD/eapod.cpp | 57 +-- src/ML-POD/pair_pod.cpp | 663 ++++++++++++++++++++++++++------- src/ML-POD/pair_pod.h | 33 +- 5 files changed, 836 insertions(+), 545 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 31962f6a2f..d53239da8e 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -76,8 +76,8 @@ PairPODKokkos::~PairPODKokkos() for (int i=0; i<10; i++) printf("%g ", comptime[i]); printf("\n"); for (int i=10; i<20; i++) printf("%g ", comptime[i]); - printf("\n"); - for (int i=20; i<30; i++) printf("%g ", comptime[i]); +// printf("\n"); +// for (int i=20; i<30; i++) printf("%g ", comptime[i]); printf("\n end timing \n"); } @@ -290,32 +290,37 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) nij = NeighborCount(numij, rcutsq, gi1, ni); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; begin = std::chrono::high_resolution_clock::now(); // obtain the neighbors within rcut NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; // compute atomic energy and force for the current atom block begin = std::chrono::high_resolution_clock::now(); - blockatomenergyforce(ni, nij); + blockatom_energyforce(ei, fij, ni, nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + begin = std::chrono::high_resolution_clock::now(); // tally atomic energy to global energy - tallyenergy(gi1, ni); + tallyenergy(ei, gi1, ni); // tally atomic force to global force - tallyforce(nij); + tallyforce(fij, ai, aj, nij); // tally atomic stress if (vflag) { - tallystress(nij); + tallystress(fij, rij, ai, aj, nij); } + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[3] += std::chrono::duration_cast(end-begin).count()/1e6; + //savedatafordebugging(); } @@ -354,8 +359,6 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) nl33 = podptr->nl33; // number of three-body x three-body descriptors nl34 = podptr->nl34; // number of three-body x four-body descriptors nl44 = podptr->nl44; // number of four-body x four-body descriptors - n23 = podptr->n23; - n32 = podptr->n32; nl = podptr->nl; // number of local descriptors nrbf2 = podptr->nrbf2; nrbf3 = podptr->nrbf3; @@ -439,8 +442,6 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) for (int i = 0; i < Q4; i++) h_pc4[i] = podptr->pc4[i]; Kokkos::deep_copy(pc4, h_pc4); - MemKK::realloc_kokkos(ind23, "pair_pod:ind23", n23); - MemKK::realloc_kokkos(ind32, "pair_pod:ind32", n32); MemKK::realloc_kokkos(ind33l, "pair_pod:ind33l", nl33); MemKK::realloc_kokkos(ind33r, "pair_pod:ind33r", nl33); MemKK::realloc_kokkos(ind34l, "pair_pod:ind34l", nl34); @@ -448,14 +449,6 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) MemKK::realloc_kokkos(ind44l, "pair_pod:ind44l", nl44); MemKK::realloc_kokkos(ind44r, "pair_pod:ind44r", nl44); - auto h_ind23 = Kokkos::create_mirror_view(ind23); - for (int i = 0; i < n23; i++) h_ind23[i] = podptr->ind23[i]; - Kokkos::deep_copy(ind23, h_ind23); - - auto h_ind32 = Kokkos::create_mirror_view(ind32); - for (int i = 0; i < n32; i++) h_ind32[i] = podptr->ind32[i]; - Kokkos::deep_copy(ind32, h_ind32); - auto h_ind33l = Kokkos::create_mirror_view(ind33l); for (int i = 0; i < nl33; i++) h_ind33l[i] = podptr->ind33l[i]; Kokkos::deep_copy(ind33l, h_ind33l); @@ -520,10 +513,10 @@ void PairPODKokkos::grow_atoms(int Ni) MemKK::realloc_kokkos(ei, "pair_pod:ei", nimax); MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); int n = nimax * nelements * K3 * nrbfmax; - if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; MemKK::realloc_kokkos(sumU, "pair_pod:sumU", n); MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); - + MemKK::realloc_kokkos(cb, "pair_pod:cb", nimax * Mdesc); + if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); Kokkos::deep_copy(numij, 0); } } @@ -889,19 +882,32 @@ void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf } template -void PairPODKokkos::twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij) +void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, + int l_nrbf2, const int Ni, const int Nij) { int totalIterations = l_nrbf2 * Nij; - Kokkos::parallel_for("TwoBodyDescDeriv", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("twobodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx / l_nrbf2; // pair index int m = idx % l_nrbf2; // rbd index int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m - int i1 = 3*(n + Nij * m + Nij * l_nrbf2 * (l_tj(n) - 1)); // Index of the descriptor for atom n, RBF m, and atom type tj(n) Kokkos::atomic_add(&d2(l_idxi(n) + Ni * (m + l_nrbf2 * (l_tj(n) - 1))), l_rbf(i2)); // Add the radial basis function to the corresponding descriptor - dd2(0 + i1) = l_rbfx(i2); // Add the derivative with respect to x to the corresponding descriptor derivative - dd2(1 + i1) = l_rbfy(i2); // Add the derivative with respect to y to the corresponding descriptor derivative - dd2(2 + i1) = l_rbfz(i2); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + +template +void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij) +{ + int totalIterations = l_nrbf2 * Nij; + Kokkos::parallel_for("twobody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx / l_nrbf2; // pair index + int m = idx % l_nrbf2; // rbd index + int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m + int i1 = 3*n; + double c = cb2(l_idxi(n) + Ni*m + Ni*l_nrbf2*(l_tj(n) - 1)); + Kokkos::atomic_add(&fij(0 + i1), c*l_rbfx(i2)); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + i1), c*l_rbfy(i2)); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + i1), c*l_rbfz(i2)); // Add the derivative with respect to z to the corresponding descriptor derivative }); } @@ -935,14 +941,14 @@ void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_po } template -void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, +void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, - int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) { int totalIterations = l_nrbf3 * Nij; if (l_nelements==1) { - Kokkos::parallel_for("ThreeBodyDescDeriv1", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("threebody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf3; // Calculate j using integer division int m = idx % l_nrbf3; // Calculate m using modulo operation int idxR = j + Nij * m; // Pre-compute the index for rbf @@ -950,35 +956,35 @@ void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, double rbfxBase = l_rbfx(idxR); double rbfyBase = l_rbfy(idxR); double rbfzBase = l_rbfz(idxR); - + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { + double c3 = 2.0 * cb3(l_idxi(j) + Ni*p + Ni*l_nabf3*m); int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; - int baseIdx = 3 * j + 3 * Nij * (p + l_nabf3 * m); // Pre-compute the base index for dd3 + int nn = l_pn3(p + 1) - n1; int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - double f = 2.0 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + double f = c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); int idxA = j + Nij*idxNQ; // Pre-compute the index for abf double abfA = l_abf(idxA); // Use the pre-computed indices to update dd3 - tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); - tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); } - dd3(baseIdx) = tmp1; - dd3(baseIdx + 1) = tmp2; - dd3(baseIdx + 2) = tmp3; } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } else { - int N3 = 3 * Nij * l_nabf3 * l_nrbf3; - Kokkos::parallel_for("ThreeBodyDescDeriv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int N3 = Ni * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("threebody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf3; // Derive the original j value int m = idx % l_nrbf3; // Derive the original m value int i2 = l_tj(j) - 1; @@ -988,30 +994,31 @@ void PairPODKokkos::threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, double rbfxBase = l_rbfx(idxR); double rbfyBase = l_rbfy(idxR); double rbfzBase = l_rbfz(idxR); + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; - int jmp = 3 * j + 3 * Nij * (p + l_nabf3 * m); - for (int i1 = 0; i1 < l_nelements; i1++) { - int c3 = (i1 == i2) ? 2 : 1; - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; + int nn = l_pn3(p + 1) - n1; + int jmp = l_idxi(j) + Ni*(p + l_nabf3*m); + for (int i1 = 0; i1 < l_nelements; i1++) { + double c3 = (i1 == i2) ? 2.0 : 1.0; + c3 = c3 * cb3(jmp + N3*l_elemindex(i2 + l_nelements * i1)); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index int idxA = j + Nij*idxNQ; // Pre-compute the index for abf double abfA = l_abf(idxA); - double f = c3*l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); - tmp1 += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); - tmp2 += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - tmp3 += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + double f = c3 * l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); + fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); + fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); } - int ii = jmp + N3 * l_elemindex(i2 + l_nelements * i1); - dd3(0 + ii) = tmp1; - dd3(1 + ii) = tmp2; - dd3(2 + ii) = tmp3; } } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } } @@ -1052,14 +1059,14 @@ void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_po } template -void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, +void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, - int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) { int totalIterations = l_nrbf4 * Nij; if (l_nelements==1) { - Kokkos::parallel_for("fourbodydescderiv1", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("fourbody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value int m = idx % l_nrbf4; // Derive the original m value int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); @@ -1068,20 +1075,17 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, double rbfxBase = l_rbfx(baseIdxJ); double rbfyBase = l_rbfy(baseIdxJ); double rbfzBase = l_rbfz(baseIdxJ); - + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; - int kk = p + l_nabf4 * m; - int ii = 3 * Nij * kk; - int baseIdx = 3 * j + ii; - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; + double c4 = cb4(l_idxi(j) + Ni*p + Ni*l_nabf4*m); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index - int c = l_pc4(idxNQ); + double c = c4 * l_pc4[idxNQ]; int j1 = l_pb4(idxNQ); int j2 = l_pb4(idxNQ + l_Q4); int j3 = l_pb4(idxNQ + 2 * l_Q4); @@ -1102,25 +1106,26 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, double abfBaseJ2 = l_abf(baseIdxJ2); double abfBaseJ3 = l_abf(baseIdxJ3); // Update dd4 using pre-computed indices - tmp1 += t12 * (l_abfx(baseIdxJ3) * rbfBase + rbfxBase * abfBaseJ3) + fx += t12 * (l_abfx(baseIdxJ3) * rbfBase + rbfxBase * abfBaseJ3) + t13 * (l_abfx(baseIdxJ2) * rbfBase + rbfxBase * abfBaseJ2) + t23 * (l_abfx(baseIdxJ1) * rbfBase + rbfxBase * abfBaseJ1); - tmp2 += t12 * (l_abfy(baseIdxJ3) * rbfBase + rbfyBase * abfBaseJ3) + fy += t12 * (l_abfy(baseIdxJ3) * rbfBase + rbfyBase * abfBaseJ3) + t13 * (l_abfy(baseIdxJ2) * rbfBase + rbfyBase * abfBaseJ2) + t23 * (l_abfy(baseIdxJ1) * rbfBase + rbfyBase * abfBaseJ1); - tmp3 += t12 * (l_abfz(baseIdxJ3) * rbfBase + rbfzBase * abfBaseJ3) + fz += t12 * (l_abfz(baseIdxJ3) * rbfBase + rbfzBase * abfBaseJ3) + t13 * (l_abfz(baseIdxJ2) * rbfBase + rbfzBase * abfBaseJ2) + t23 * (l_abfz(baseIdxJ1) * rbfBase + rbfzBase * abfBaseJ1); } - dd4(baseIdx) = tmp1; - dd4(baseIdx + 1) = tmp2; - dd4(baseIdx + 2) = tmp3; } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } else { - int N3 = 3*Nij * l_nabf4 * l_nrbf4; - Kokkos::parallel_for("fourbodydescderiv2", totalIterations, KOKKOS_LAMBDA(int idx) { + int N3 = Ni * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value int m = idx % l_nrbf4; // Derive the original m value int idxM = j + Nij * m; @@ -1129,20 +1134,20 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, double rbfyM = l_rbfy(idxM); double rbfzM = l_rbfz(idxM); int typej = l_tj(j) - 1; + double fx = 0; + double fy = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; - int jpm = 3 * j + 3 * Nij * (p + l_nabf4 * m); + int jpm = l_idxi(j) + Ni*p + Ni*l_nabf4*m; int k = 0; for (int i1 = 0; i1 < l_nelements; i1++) { for (int i2 = i1; i2 < l_nelements; i2++) { for (int i3 = i2; i3 < l_nelements; i3++) { - double tmp1 = 0; - double tmp2 = 0; - double tmp3 = 0; for (int q = 0; q < nn; q++) { - int c = l_pc4(n1 + q); + double c = l_pc4(n1 + q) * cb4(jpm + N3*k); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); int j3 = l_pb4(n1 + q + 2 * l_Q4); @@ -1175,74 +1180,34 @@ void PairPODKokkos::fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, // Compute contributions for each condition if (typej == i3) { - tmp1 += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); - tmp2 += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); - tmp3 += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); + fx += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); + fy += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); + fz += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); } if (typej == i2) { - tmp1 += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); - tmp2 += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); - tmp3 += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); + fx += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); + fy += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); + fz += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); } if (typej == i1) { - tmp1 += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); - tmp2 += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); - tmp3 += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); + fx += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); + fy += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); + fz += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); } } - int baseIdx = jpm + N3 * k; - dd4(0 + baseIdx) = tmp1; - dd4(1 + baseIdx) = tmp2; - dd4(2 + baseIdx) = tmp3; k += 1; } } } } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } } -template -void PairPODKokkos::fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, - t_pod_1i l_ind32, int l_n23, int l_n32, int Ni) -{ - int totalIterations = l_n32 * l_n23 * Ni; - Kokkos::parallel_for("fourbodydesc23", totalIterations, KOKKOS_LAMBDA(int idx) { - int n = idx % Ni; - int temp = idx / Ni; - int i = temp % l_n23; - int j = temp / l_n23; - - int indexDst = n + Ni * i + Ni * l_n23 * j; - int indexSrc2 = n + Ni * l_ind23(i); - int indexSrc3 = n + Ni * l_ind32(j); - d23(indexDst) = d2(indexSrc2) * d3(indexSrc3); - }); -} - -template -void PairPODKokkos::fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, - t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N) -{ - int totalIterations = l_n32 * l_n23 * Ni; - Kokkos::parallel_for("fourbodydescderiv23", totalIterations, KOKKOS_LAMBDA(int idx) { - int n = idx % N; - int temp = idx / N; - int i = temp % l_n23; - int j = temp / l_n23; - - int k = 3 * (n + N * i + N * l_n23 * j); - int k1 = 3 * n + 3 * N * l_ind23(i); - int k2 = 3 * n + 3 * N * l_ind32(i); - int m1 = l_idxi(n) + Ni * l_ind23(i); - int m2 = l_idxi(n) + Ni * l_ind32(i); - dd23(0 + k) = d2(m1) * dd3(0 + k2) + dd2(0 + k1) * d3(m2); - dd23(1 + k) = d2(m1) * dd3(1 + k2) + dd2(1 + k1) * d3(m2); - dd23(2 + k) = d2(m1) * dd3(2 + k2) + dd2(2 + k1) * d3(m2); - }); -} - template void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) { @@ -1256,19 +1221,21 @@ void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2 } template -void PairPODKokkos::crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, - t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij) -{ - int totalIterations = 3*n12*Nij; - Kokkos::parallel_for("crossdescderiv", totalIterations, KOKKOS_LAMBDA(int idx) { - int d = idx % 3; - int tmp = idx / 3; - int n = tmp % Nij; - int i = tmp / Nij; - int k1 = d + 3 * n + 3 * Nij * ind1(i); - int k2 = d + 3 * n + 3 * Nij * ind2(i); - dd12(idx) = d1(l_idxi(n) + Ni * ind1(i)) * dd2(k2) + dd1(k1) * d2(l_idxi(n) + Ni * ind2(i)); - }); +void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) +{ + int totalIterations = n12 * Ni; + Kokkos::parallel_for("crossdesc_reduction", totalIterations, KOKKOS_LAMBDA(int idx) { + int n = idx % Ni; // Ni + int m = idx / Ni; // n12 + int k1 = ind1(m); // dd1 + int k2 = ind2(m); // dd2 + int m1 = n + Ni * k1; // d1 + int m2 = n + Ni * k2; // d2 + double c = c12(n + Ni * m); + Kokkos::atomic_add(&cb1(m1), c * d2(m2)); + Kokkos::atomic_add(&cb2(m2), c * d1(m1)); + }); } template @@ -1280,7 +1247,7 @@ void PairPODKokkos::set_array_to_zero(t_pod_1d a, int N) } template -void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij) +void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij) { auto begin = std::chrono::high_resolution_clock::now(); auto end = std::chrono::high_resolution_clock::now(); @@ -1288,17 +1255,9 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d auto d2 = Kokkos::subview(bd, std::make_pair(0, Ni * nl2)); auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); - auto d23 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl23))); - auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23), Ni * (nl2 + nl3 + nl4 + nl23 + nl33))); - auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); - auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); - auto dd2 = Kokkos::subview(bdd, std::make_pair(0, 3 * Nij * nl2)); - auto dd3 = Kokkos::subview(bdd, std::make_pair(3 * Nij * nl2, 3 * Nij * (nl2 + nl3))); - auto dd4 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3), 3 * Nij * (nl2 + nl3 + nl4))); - auto dd23 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4), 3 * Nij * (nl2 + nl3 + nl4 + nl23))); - auto dd33 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33))); - auto dd34 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34))); - auto dd44 = Kokkos::subview(bdd, std::make_pair(3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34), 3 * Nij * (nl2 + nl3 + nl4 + nl23 + nl33 + nl34 + nl44))); + auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); + auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); + auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); begin = std::chrono::high_resolution_clock::now(); radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, @@ -1318,8 +1277,7 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d begin = std::chrono::high_resolution_clock::now(); set_array_to_zero(d2, Ni*nl2); - set_array_to_zero(dd2, 3*Nij*nl2); - twobodydescderiv(d2, dd2, rbf, rbfx, rbfy, rbfz, idxi, tj, nrbfmax, nrbf2, Ni, Nij); + twobodydesc(d2, rbf, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; @@ -1344,14 +1302,6 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - set_array_to_zero(dd3, 3*Nij*nl3); - threebodydescderiv(dd3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, - idxi, tj, pc3, pn3, elemindex, nelements, nrbfmax, nrbf3, nabf3, K3, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl4 > 0) && (Nij>2)) { @@ -1360,59 +1310,67 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, t_pod_1d fourbodydesc(d4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - //set_array_to_zero(dd4, 3*Nij*nl4); - fourbodydescderiv(dd4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, - pa4, pb4, pc4, elemindex, nelements, nrbfmax, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; } - if ((nl23>0) && (Nij>2)) { - fourbodydesc23(d23, d2, d3, ind23, ind32, n23, n32, Ni); - fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, ind23, ind32, n23, n32, Ni, Nij); - } - if ((nl33>0) && (Nij>3)) { begin = std::chrono::high_resolution_clock::now(); crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); - crossdescderiv(dd33, d3, d3, dd3, dd3, idxi, ind33l, ind33r, nl33, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl34>0) && (Nij>4)) { begin = std::chrono::high_resolution_clock::now(); crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); - crossdescderiv(dd34, d3, d4, dd3, dd4, idxi, ind34l, ind34r, nl34, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[20] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl44>0) && (Nij>5)) { begin = std::chrono::high_resolution_clock::now(); crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); - crossdescderiv(dd44, d4, d4, dd4, dd4, idxi, ind44l, ind44r, nl44, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[21] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; } } template -void PairPODKokkos::blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) -{ - auto P = abf; - auto cp = abfx; - auto pca = abfy; // Ni*nComponents - auto D = abfz; // Ni*nClusters - auto sumD = rbf; // Ni +void PairPODKokkos::blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto cefs = coefficients; + auto tyai = typeai; + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + int nc = nCoeff*(tyai[n]-1); + ei[n] = cefs[0 + nc]; + for (int m=0; m +void PairPODKokkos::blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) +{ + auto P = Kokkos::subview(pd, std::make_pair(0, Ni * nClusters)); + auto cp = Kokkos::subview(pd, std::make_pair(Ni * nClusters, 2 * Ni * nClusters)); + auto D = Kokkos::subview(pd, std::make_pair(2 * Ni * nClusters, 3 * Ni * nClusters)); + auto pca = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters, 3 * Ni * nClusters + Ni * nComponents)); + auto sumD = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters + Ni * nComponents, 3 * Ni * nClusters + Ni * nComponents + Ni)); + auto proj = Proj; auto cent = Centroids; auto cefs = coefficients; @@ -1512,91 +1470,78 @@ void PairPODKokkos::blockatomenv_descriptors(t_pod_1d ei, t_pod_1d c } template -void PairPODKokkos::blockatomenergyforce(int Ni, int Nij) +void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij) { auto begin = std::chrono::high_resolution_clock::now(); auto end = std::chrono::high_resolution_clock::now(); // calculate base descriptors and their derivatives with respect to atom coordinates begin = std::chrono::high_resolution_clock::now(); - blockatom_base_descriptors(bd, bdd, Ni, Nij); + blockatom_base_descriptors(bd, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[22] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[4] += std::chrono::duration_cast(end-begin).count()/1e6; - // local shadow copies of member variables - auto l_coefficients = coefficients; - auto l_typeai = typeai; - auto l_ei = ei; - auto l_fij = fij; - auto l_bd = bd; - auto l_bdd = bdd; - auto l_nCoeffPerElement = nCoeffPerElement; - auto l_Mdesc = Mdesc; - auto l_ti = ti; - auto l_idxi = idxi; - + begin = std::chrono::high_resolution_clock::now(); if (nClusters > 1) { - begin = std::chrono::high_resolution_clock::now(); - auto cb = sumU; - blockatomenv_descriptors(ei, cb, bd, Ni); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[25] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - int N3 = 3*Nij; - Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { - int n = idx / 3; - int i = l_idxi[n]; - double f0 = 0.0; - for (int m = 0; m < l_Mdesc; m++) { - f0 += cb(i + Ni*m) * l_bdd(idx + N3*m); - } - l_fij(idx) = f0; - }); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[26] += std::chrono::duration_cast(end-begin).count()/1e6; - - return; + blockatom_environment_descriptors(l_ei, cb, bd, Ni); } + else { + blockatom_base_coefficients(l_ei, cb, bd, Ni); + } + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[5] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); - Kokkos::parallel_for("compute_ei", Ni, KOKKOS_LAMBDA(const int n) { - int nc = l_nCoeffPerElement * (l_typeai(n) - 1); - double sum = l_coefficients(0 + nc); - for (int m = 0; m < l_Mdesc; ++m) { - sum += l_coefficients(1 + m + nc) * l_bd(n + Ni * m); - } - l_ei(n) = sum; - }); + begin = std::chrono::high_resolution_clock::now(); + auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto cb2 = Kokkos::subview(cb, std::make_pair(0, Ni * nl2)); + auto cb3 = Kokkos::subview(cb, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); + auto cb4 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto cb33 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); + auto cb34 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); + auto cb44 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[23] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - int N3 = 3*Nij; - Kokkos::parallel_for("compute_fij", N3, KOKKOS_LAMBDA(const int idx) { - int n = idx / 3; - int nc = l_nCoeffPerElement * (l_ti(n) - 1); // Assuming ti is a 1-D Kokkos::View - double f0 = 0.0; - for (int m = 0; m < l_Mdesc; m++) { - f0 += l_coefficients(1 + m + nc) * l_bdd(idx + N3*m); - } - l_fij(idx) = f0; - }); + comptime[6] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(l_fij, 3*Nij); + if ((nl2 > 0) && (Nij>0)) twobody_forces(l_fij, cb2, rbfx, rbfy, rbfz, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); - comptime[24] += std::chrono::duration_cast(end-begin).count()/1e6; + comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, + idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, + pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); + Kokkos::fence(); + end = std::chrono::high_resolution_clock::now(); + comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template -void PairPODKokkos::tallyforce(int Nij) { +void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +{ auto l_f = f; - auto l_fij = fij; - auto l_ai = ai; - auto l_aj = aj; Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) { int im = l_ai(n); int jm = l_aj(n); @@ -1614,17 +1559,16 @@ void PairPODKokkos::tallyforce(int Nij) { } template -void PairPODKokkos::tallyenergy(int istart, int Ni) +void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) { - auto l_ei = ei; auto l_eatom = d_eatom; // For global energy tally if (eflag_global) { double local_eng_vdwl = 0.0; Kokkos::parallel_reduce("GlobalEnergyTally", Ni, KOKKOS_LAMBDA(int k, E_FLOAT& update) { - update += l_ei(k); - }, local_eng_vdwl); + update += l_ei(k); + }, local_eng_vdwl); // Update global energy on the host after the parallel region eng_vdwl += local_eng_vdwl; @@ -1633,74 +1577,70 @@ void PairPODKokkos::tallyenergy(int istart, int Ni) // For per-atom energy tally if (eflag_atom) { Kokkos::parallel_for("PerAtomEnergyTally", Ni, KOKKOS_LAMBDA(int k) { - l_eatom(istart + k) += l_ei(k); - }); + l_eatom(istart + k) += l_ei(k); + }); } } template -void PairPODKokkos::tallystress(int Nij) +void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) { - auto l_fij = fij; - auto l_rij = rij; - auto l_ai = ai; - auto l_aj = aj; auto l_vatom = d_vatom; if (vflag_global) { for (int j=0; j<3; j++) { F_FLOAT sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(j + k3) * l_fij(j + k3); - }, sum); + int k3 = 3*k; + update += l_rij(j + k3) * l_fij(j + k3); + }, sum); virial[j] -= sum; } F_FLOAT sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(k3) * l_fij(1 + k3); - }, sum); + int k3 = 3*k; + update += l_rij(k3) * l_fij(1 + k3); + }, sum); virial[3] -= sum; sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(k3) * l_fij(2 + k3); - }, sum); + int k3 = 3*k; + update += l_rij(k3) * l_fij(2 + k3); + }, sum); virial[4] -= sum; sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { - int k3 = 3*k; - update += l_rij(1+k3) * l_fij(2+k3); - }, sum); + int k3 = 3*k; + update += l_rij(1+k3) * l_fij(2+k3); + }, sum); virial[5] -= sum; } if (vflag_atom) { Kokkos::parallel_for("PerAtomStressTally", Nij, KOKKOS_LAMBDA(int k) { - int i = l_ai(k); - int j = l_aj(k); - int k3 = 3*k; - double v_local[6]; - v_local[0] = -l_rij(k3) * l_fij(k3 + 0); - v_local[1] = -l_rij(k3 + 1) * l_fij(k3 + 1); - v_local[2] = -l_rij(k3 + 2) * l_fij(k3 + 2); - v_local[3] = -l_rij(k3 + 0) * l_fij(k3 + 1); - v_local[4] = -l_rij(k3 + 0) * l_fij(k3 + 2); - v_local[5] = -l_rij(k3 + 1) * l_fij(k3 + 2); - - for (int d = 0; d < 6; ++d) { - Kokkos::atomic_add(&l_vatom(i, d), 0.5 * v_local[d]); - } + int i = l_ai(k); + int j = l_aj(k); + int k3 = 3*k; + double v_local[6]; + v_local[0] = -l_rij(k3) * l_fij(k3 + 0); + v_local[1] = -l_rij(k3 + 1) * l_fij(k3 + 1); + v_local[2] = -l_rij(k3 + 2) * l_fij(k3 + 2); + v_local[3] = -l_rij(k3 + 0) * l_fij(k3 + 1); + v_local[4] = -l_rij(k3 + 0) * l_fij(k3 + 2); + v_local[5] = -l_rij(k3 + 1) * l_fij(k3 + 2); - for (int d = 0; d < 6; ++d) { - Kokkos::atomic_add(&l_vatom(j, d), 0.5 * v_local[d]); - } - - }); + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(i, d), 0.5 * v_local[d]); + } + + for (int d = 0; d < 6; ++d) { + Kokkos::atomic_add(&l_vatom(j, d), 0.5 * v_local[d]); + } + + }); } } diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index 944f6c2a9f..5b5dae9f4c 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -109,7 +109,7 @@ class PairPODKokkos : public PairPOD { int nbesselpars; // number of Bessel parameters int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) int ns; // number of snapshots for radial basis functions - int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, n23, n32, nl; // number of local descriptors + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions int nabf3, nabf4; // number of angular basis functions int K3, K4, Q4; // number of monomials @@ -149,12 +149,12 @@ class PairPODKokkos : public PairPOD { t_pod_1d Proj; // PCA Projection matrix t_pod_1d Centroids; // centroids of the clusters t_pod_1d bd; // base descriptors ni x Mdesc + t_pod_1d cb; // force coefficients for base descriptors ni x Mdesc + t_pod_1d pd; // environment probability descriptors ni x (1 + nComponents + 3*nClusters) t_pod_1d bdd; // base descriptors derivatives 3 x nij x Mdesc t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions - t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions - t_pod_1i ind23; // n23 - t_pod_1i ind32; // n32 + t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions t_pod_1i ind33l, ind33r; // nl33 t_pod_1i ind34l, ind34r; // nl34 t_pod_1i ind44l, ind44r; // nl44 @@ -163,7 +163,6 @@ class PairPODKokkos : public PairPOD { void set_array_to_zero(t_pod_1d a, int N); int NeighborCount(t_pod_1i, double, int, int); - int NeighborCount(t_pod_1i, int); void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni); @@ -179,48 +178,39 @@ class PairPODKokkos : public PairPOD { void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij); - - void twobodydescderiv(t_pod_1d d2, t_pod_1d dd2, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, - t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbfmax, int l_nrbf2, const int Ni, const int Nij); - + + void twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni); - void threebodydescderiv(t_pod_1d dd3, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, - int l_nelements, int l_nrbfmax, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); - void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); - - void fourbodydescderiv(t_pod_1d dd4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, - t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, t_pod_1i l_idxi, - t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, - int l_nrbfmax, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); - - void fourbodydesc23(t_pod_1d d23, t_pod_1d d2, t_pod_1d d3, t_pod_1i l_ind23, - t_pod_1i l_ind32, int l_n23, int l_n32, int Ni); - - void fourbodydescderiv23(t_pod_1d dd23, t_pod_1d d2, t_pod_1d d3, t_pod_1d dd2, - t_pod_1d dd3, t_pod_1i l_idxi, t_pod_1i l_ind23, t_pod_1i l_ind32, int l_n23, int l_n32, int Ni, int N); - + void crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + + void crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + void blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij); + void blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + void blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - void crossdescderiv(t_pod_1d dd12, t_pod_1d d1, t_pod_1d d2, t_pod_1d dd1, t_pod_1d dd2, - t_pod_1i l_idxi, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni, int Nij); - - void blockatom_base_descriptors(t_pod_1d bd, t_pod_1d bdd, int Ni, int Nij); - void blockatomenv_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - - void blockatomenergyforce(int Ni, int Nij); - - void tallyforce(int Nij); - - void tallyenergy(int istart, int Ni); - - void tallystress(int Nij); + void twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + void threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); + void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, + t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); + void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); + void tallyenergy(t_pod_1d l_ei, int istart, int Ni); + void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols); void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols); void savedatafordebugging(); diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 414b9616d3..193b5e8104 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -237,8 +237,6 @@ void EAPOD::read_pod_file(std::string pod_file) nrbf4 = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "fourbody_angular_degree") P4 = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "true4BodyDesc") - true4BodyDesc = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "fivebody_number_radial_basis_functions") nrbf33 = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "fivebody_angular_degree") @@ -270,61 +268,9 @@ void EAPOD::read_pod_file(std::string pod_file) if (P4 < P44) error->all(FLERR,"seven-body angular degree must be equal or less than four-body angular degree"); if (P3 > 12) error->all(FLERR,"three-body angular degree must be equal or less than 12"); - //if (P34 > 6) error->all(FLERR,"six-body angular degree must be equal or less than 6"); - //if (P44 > 6) error->all(FLERR,"seven-body angular degree must be equal or less than 6"); - - // four-body potential - if ((nrbf4 > 0) && (nrbf33 == 0)) { - if (P4 > 6) { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = 0; - P4 = 0; - } - else { - if (true4BodyDesc == 1) { - nrbf23 = 0; - P23 = 0; - } - else { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = 0; - P4 = 0; - } - } - } - - // five-body potential - if ((nrbf33 > 0) && (nrbf34 == 0)) { - if (true4BodyDesc == 1) { - nrbf23 = 0; - P23 = 0; - } - else { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = 0; - P4 = 0; - } - } - - // six-body potential or seven-body potential - if (nrbf34 > 0) { - if (true4BodyDesc == 1) { - nrbf23 = 0; - P23 = 0; - } - else { - nrbf23 = nrbf4; - P23 = P4; - nrbf4 = nrbf34; - P4 = P34; - } - } + if (P4 > 6) error->all(FLERR,"four-body angular degree must be equal or less than 6"); int Ne = nelements; - memory->create(elemindex, Ne*Ne, "elemindex"); int k = 0; for (int i1 = 0; i1destroy(Centroids); memory->destroy(Proj); memory->destroy(bd); + memory->destroy(cb); memory->destroy(bdd); memory->destroy(pd); memory->destroy(pdd); @@ -137,8 +137,6 @@ PairPOD::~PairPOD() memory->destroy(pa4); memory->destroy(pb4); memory->destroy(pc4); - memory->destroy(ind23); - memory->destroy(ind32); memory->destroy(ind33l); memory->destroy(ind33r); memory->destroy(ind34l); @@ -553,8 +551,6 @@ void PairPOD::copy_data_from_pod_class() nl33 = fastpodptr->nl33; // number of three-body x three-body descriptors nl34 = fastpodptr->nl34; // number of three-body x four-body descriptors nl44 = fastpodptr->nl44; // number of four-body x four-body descriptors - n23 = fastpodptr->n23; - n32 = fastpodptr->n32; nl = fastpodptr->nl; // number of local descriptors nrbf2 = fastpodptr->nrbf2; nrbf3 = fastpodptr->nrbf3; @@ -611,16 +607,12 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; ipb4[i]; for (int i=0; ipc4[i]; - memory->create(ind23, n23, "pair_pod:ind23"); - memory->create(ind32, n32, "pair_pod:ind32"); memory->create(ind33l, nl33, "pair_pod:ind33l"); memory->create(ind33r, nl33, "pair_pod:ind33r"); memory->create(ind34l, nl34, "pair_pod:ind34l"); memory->create(ind34r, nl34, "pair_pod:ind34r"); memory->create(ind44l, nl44, "pair_pod:ind44l"); memory->create(ind44r, nl44, "pair_pod:ind44r"); - for (int i=0; iind23[i]; - for (int i=0; iind32[i]; for (int i=0; iind33l[i]; for (int i=0; iind33r[i]; for (int i=0; iind34l[i]; @@ -637,17 +629,18 @@ void PairPOD::grow_atoms(int Ni) memory->destroy(numij); memory->destroy(sumU); memory->destroy(bd); + memory->destroy(cb); memory->destroy(pd); nimax = Ni; memory->create(ei, nimax, "pair_pod:ei"); memory->create(typeai, nimax, "pair_pod:typeai"); memory->create(numij, nimax+1, "pair_pod:typeai"); - int n = nimax * nelements * K3 * nrbfmax; - if (nClusters>1) n = (n > nimax*Mdesc) ? n : nimax*Mdesc; + int n = nimax * nelements * K3 * nrbfmax; memory->create(sumU, n , "pair_pod:sumU"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); - memory->create(pd, nimax * nClusters, "pair_pod:pd"); - + memory->create(cb, nimax * Mdesc, "pair_pod:bd"); + memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); + for (int i=0; i<=nimax; i++) numij[i] = 0; } } @@ -995,6 +988,34 @@ void PairPOD::radialangularsum2(int Ni, int Nij) } } +void PairPOD::twobodydesc(double *d2, int Ni, int Nij) +{ + // Calculate the two-body descriptors and their derivatives + int totalIterations = nrbf2 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int n = idx / nrbf2; // Recalculate m + int m = idx % nrbf2; // Recalculate n + int i2 = m + nrbfmax * n; // Index of the radial basis function for atom n and RBF m + d2[idxi[n] + Ni * (m + nrbf2 * (tj[n] - 1))] += rbf[i2]; // Add the radial basis function to the corresponding descriptor + } +} + +void PairPOD::twobodydescderiv(double *dd2, int Ni, int Nij) +{ + // Calculate the two-body descriptors and their derivatives + int totalIterations = nrbf2 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int n = idx / nrbf2; // Recalculate m + int m = idx % nrbf2; // Recalculate n + + int i2 = m + nrbfmax * n; // Index of the radial basis function for atom n and RBF m + int i1 = 3*(n + Nij * m + Nij * nrbf2 * (tj[n] - 1)); // Index of the descriptor for atom n, RBF m, and atom type tj[n] + dd2[0 + i1] = rbfx[i2]; // Add the derivative with respect to x to the corresponding descriptor derivative + dd2[1 + i1] = rbfy[i2]; // Add the derivative with respect to y to the corresponding descriptor derivative + dd2[2 + i1] = rbfz[i2]; // Add the derivative with respect to z to the corresponding descriptor derivative + } +} + void PairPOD::twobodydescderiv(double *d2, double *dd2, int Ni, int Nij) { // Calculate the two-body descriptors and their derivatives @@ -1012,6 +1033,23 @@ void PairPOD::twobodydescderiv(double *d2, double *dd2, int Ni, int Nij) } } +void PairPOD::twobody_forces(double *fij, double *cb2, int Ni, int Nij) +{ + // Calculate the two-body descriptors and their derivatives + int totalIterations = nrbf2 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int n = idx / nrbf2; // Recalculate m + int m = idx % nrbf2; // Recalculate n + + int i2 = m + nrbfmax * n; // Index of the radial basis function for atom n and RBF m + int i1 = 3*n; + double c = cb2[idxi[n] + Ni*m + Ni*nrbf2*(tj[n] - 1)]; + fij[0 + i1] += c*rbfx[i2]; // Add the derivative with respect to x to the corresponding descriptor derivative + fij[1 + i1] += c*rbfy[i2]; // Add the derivative with respect to y to the corresponding descriptor derivative + fij[2 + i1] += c*rbfz[i2]; // Add the derivative with respect to z to the corresponding descriptor derivative + } +} + void PairPOD::threebodydesc(double *d3, int Ni) { int totalIterations = nrbf3 * Ni; @@ -1117,6 +1155,91 @@ void PairPOD::threebodydescderiv(double *dd3, int Ni, int Nij) } } +void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) +{ + int totalIterations = nrbf3 * Nij; + if (nelements==1) { + for (int idx = 0; idx < totalIterations; ++idx) { + int j = idx / nrbf3; // Calculate j using integer division + int m = idx % nrbf3; // Calculate m using modulo operation + int idxR = m + nrbfmax * j; // Pre-compute the index for rbf + double rbfBase = rbf[idxR]; + double rbfxBase = rbfx[idxR]; + double rbfyBase = rbfy[idxR]; + double rbfzBase = rbfz[idxR]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf3; p++) { + double c3 = 2.0 * cb3[idxi[j] + Ni*p + Ni*nabf3*m]; + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int idxU = K3 * m + K3*nrbf3*idxi[j]; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + double f = c3 * pc3[idxNQ] * sumU[idxNQ + idxU]; + int idxA = idxNQ + K3 * j; // Pre-compute the index for abf + double abfA = abf[idxA]; + + // Use the pre-computed indices to update dd3 + fx += f * (abfx[idxA] * rbfBase + rbfxBase * abfA); + fy += f * (abfy[idxA] * rbfBase + rbfyBase * abfA); + fz += f * (abfz[idxA] * rbfBase + rbfzBase * abfA); + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } + } + else { + int N3 = Ni * nabf3 * nrbf3; + for (int idx = 0; idx < totalIterations; ++idx) { + int j = idx / nrbf3; // Derive the original j value + int m = idx % nrbf3; // Derive the original m value + int idxR = m + nrbfmax * j; // Pre-compute the index for rbf + int i2 = tj[j] - 1; + double rbfBase = rbf[idxR]; + double rbfxBase = rbfx[idxR]; + double rbfyBase = rbfy[idxR]; + double rbfzBase = rbfz[idxR]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf3; p++) { + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int jmp = idxi[j] + Ni*(p + nabf3*m); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + int idxU = nelements * idxNQ + nelements * K3 * m + nelements*K3*nrbf3*idxi[j]; + int idxA = idxNQ + K3 * j; // Pre-compute the index for abf + double abfA = abf[idxA]; + double abfxA = abfx[idxA]; + double abfyA = abfy[idxA]; + double abfzA = abfz[idxA]; + for (int i1 = 0; i1 < nelements; i1++) { + int k = elemindex[i2 + nelements * i1]; + double c3 = cb3[jmp + N3*k]; + double t1 = c3 * pc3[idxNQ] * sumU[i1 + idxU]; + double f = (i1 == i2) ? 2.0 * t1 : t1; + fx += f * (abfxA * rbfBase + rbfxBase * abfA); + fy += f * (abfyA * rbfBase + rbfyBase * abfA); + fz += f * (abfzA * rbfBase + rbfzBase * abfA); + } + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } + } +} + void PairPOD::fourbodydesc(double *d4, int Ni) { int totalIterations = nrbf4 * Ni; @@ -1301,39 +1424,155 @@ void PairPOD::fourbodydescderiv(double *dd4, int Ni, int Nij) } } -void PairPOD::fourbodydesc23(double *d23, double *d2, double *d3, int Ni) +void PairPOD::fourbody_forces(double *fij, double *cb4, int Ni, int Nij) { - int totalIterations = n32 * n23 * Ni; - for (int idx = 0; idx < totalIterations; idx++) { - int n = idx % Ni; - int temp = idx / Ni; - int i = temp % n23; - int j = temp / n23; + if (nelements==1) { + for (int idx = 0; idx < Nij * nrbf4; ++idx) { + int j = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + int idxU = K3 * m + K3*nrbf3*idxi[j]; + int baseIdxJ = m + nrbfmax * j; // Pre-compute the index for rbf + double rbfBase = rbf[baseIdxJ]; + double rbfxBase = rbfx[baseIdxJ]; + double rbfyBase = rbfy[baseIdxJ]; + double rbfzBase = rbfz[baseIdxJ]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + double c4 = cb4[idxi[j] + Ni*p + Ni*nabf4*m]; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * pc4[idxNQ]; + int j1 = pb4[idxNQ]; + int j2 = pb4[idxNQ + Q4]; + int j3 = pb4[idxNQ + 2 * Q4]; + double c1 = sumU[idxU + j1]; + double c2 = sumU[idxU + j2]; + double c3 = sumU[idxU + j3]; + double t12 = c * c1 * c2; + double t13 = c * c1 * c3; + double t23 = c * c2 * c3; + + // Pre-calculate commonly used indices + int baseIdxJ3 = j3 + K3 * j; // Common index for j3 terms + int baseIdxJ2 = j2 + K3 * j; // Common index for j2 terms + int baseIdxJ1 = j1 + K3 * j; // Common index for j1 terms - int indexDst = n + Ni * i + Ni * n23 * j; - int indexSrc2 = n + Ni * ind23[i]; - int indexSrc3 = n + Ni * ind32[j]; - d23[indexDst] = d2[indexSrc2] * d3[indexSrc3]; + // Temporary variables to store repeated calculations + double abfBaseJ1 = abf[baseIdxJ1]; + double abfBaseJ2 = abf[baseIdxJ2]; + double abfBaseJ3 = abf[baseIdxJ3]; + + // Update dd4 using pre-computed indices + fx += t12 * (abfx[baseIdxJ3] * rbfBase + rbfxBase * abfBaseJ3) + + t13 * (abfx[baseIdxJ2] * rbfBase + rbfxBase * abfBaseJ2) + + t23 * (abfx[baseIdxJ1] * rbfBase + rbfxBase * abfBaseJ1); + fy += t12 * (abfy[baseIdxJ3] * rbfBase + rbfyBase * abfBaseJ3) + + t13 * (abfy[baseIdxJ2] * rbfBase + rbfyBase * abfBaseJ2) + + t23 * (abfy[baseIdxJ1] * rbfBase + rbfyBase * abfBaseJ1); + fz += t12 * (abfz[baseIdxJ3] * rbfBase + rbfzBase * abfBaseJ3) + + t13 * (abfz[baseIdxJ2] * rbfBase + rbfzBase * abfBaseJ2) + + t23 * (abfz[baseIdxJ1] * rbfBase + rbfzBase * abfBaseJ1); + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } } -} + else { + int N3 = Ni * nabf4 * nrbf4; + int totalIterations = nrbf4 * Nij; + for (int idx = 0; idx < totalIterations; idx++) { + int j = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + + int idxM = m + nrbfmax * j; + // Temporary variables to store frequently used products + double rbfM = rbf[idxM]; + double rbfxM = rbfx[idxM]; + double rbfyM = rbfy[idxM]; + double rbfzM = rbfz[idxM]; + int typej = tj[j] - 1; + double fx = 0; + double fy = 0; + double fz = 0; + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + int jpm = idxi[j] + Ni*p + Ni*nabf4*m; + for (int q = 0; q < nn; q++) { + int c = pc4[n1 + q]; + int j1 = pb4[n1 + q]; + int j2 = pb4[n1 + q + Q4]; + int j3 = pb4[n1 + q + 2 * Q4]; + // Pre-calculate commonly used indices for j3, j2, j1, and m + int idxJ3 = j3 + K3 * j; + int idxJ2 = j2 + K3 * j; + int idxJ1 = j1 + K3 * j; + int idx1 = nelements * j1 + nelements * K3 * m + nelements * K3 * nrbf3 * idxi[j]; + int idx2 = nelements * j2 + nelements * K3 * m + nelements * K3 * nrbf3 * idxi[j]; + int idx3 = nelements * j3 + nelements * K3 * m + nelements * K3 * nrbf3 * idxi[j]; -void PairPOD::fourbodydescderiv23(double* dd23, double *d2, double *d3, double *dd2, double *dd3, int *idxi, int Ni, int N) -{ - int totalIterations = n32 * n23 * N; - for (int idx = 0; idx < totalIterations; idx++) { - int n = idx % N; - int temp = idx / N; - int i = temp % n23; - int j = temp / n23; + // Temporary variables to store repeated calculations + double abfJ1 = abf[idxJ1]; + double abfJ2 = abf[idxJ2]; + double abfJ3 = abf[idxJ3]; + double abfxJ1 = abfx[idxJ1]; + double abfxJ2 = abfx[idxJ2]; + double abfxJ3 = abfx[idxJ3]; + double abfyJ1 = abfy[idxJ1]; + double abfyJ2 = abfy[idxJ2]; + double abfyJ3 = abfy[idxJ3]; + double abfzJ1 = abfz[idxJ1]; + double abfzJ2 = abfz[idxJ2]; + double abfzJ3 = abfz[idxJ3]; - int k = 3 * (n + N * i + N * n23 * j); - int k1 = 3 * n + 3 * N * ind23[i]; - int k2 = 3 * n + 3 * N * ind32[i]; - int m1 = idxi[n] + Ni * ind23[i]; - int m2 = idxi[n] + Ni * ind32[i]; - dd23[0 + k] = d2[m1] * dd3[0 + k2] + dd2[0 + k1] * d3[m2]; - dd23[1 + k] = d2[m1] * dd3[1 + k2] + dd2[1 + k1] * d3[m2]; - dd23[2 + k] = d2[m1] * dd3[2 + k2] + dd2[2 + k1] * d3[m2]; + int k = 0; + for (int i1 = 0; i1 < nelements; i1++) { + double c1 = sumU[idx1 + i1]; + for (int i2 = i1; i2 < nelements; i2++) { + double c2 = sumU[idx2 + i2]; + for (int i3 = i2; i3 < nelements; i3++) { + double c3 = sumU[idx3 + i3]; + double c4 = c * cb4[jpm + N3*k]; + double t12 = c4*(c1 * c2); + double t13 = c4*(c1 * c3); + double t23 = c4*(c2 * c3); + + // Compute contributions for each condition + if (typej == i3) { + fx += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); + fy += t12 * (abfyJ3 * rbfM + rbfyM * abfJ3); + fz += t12 * (abfzJ3 * rbfM + rbfzM * abfJ3); + } + if (typej == i2) { + fx += t13 * (abfxJ2 * rbfM + rbfxM * abfJ2); + fy += t13 * (abfyJ2 * rbfM + rbfyM * abfJ2); + fz += t13 * (abfzJ2 * rbfM + rbfzM * abfJ2); + } + if (typej == i1) { + fx += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); + fy += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); + fz += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); + } + k += 1; + } + } + } + } + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } } } @@ -1368,35 +1607,62 @@ void PairPOD::crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, } } -void PairPOD::crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, - int n12, int nd1, int nd2, int Ni) -{ +void PairPOD::crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + double *d2, int *ind1, int *ind2, int n12, int Ni) +{ int totalIterations = n12 * Ni; for (int idx = 0; idx < totalIterations; idx++) { - int i = idx % n12; - int n = idx / n12; - - d12[i + n12*n] = d1[ind1[i] + nd1*n] * d2[ind2[i] + nd2*n]; + int n = idx % Ni; // Ni + int m = idx / Ni; // n12 + int k1 = ind1[m]; // dd1 + int k2 = ind2[m]; // dd2 + int m1 = n + Ni * k1; // d1 + int m2 = n + Ni * k2; // d2 + double c = c12[n + Ni * m]; + cb1[m1] += c * d2[m2]; + cb2[m2] += c * d1[m1]; } } -void PairPOD::crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, - int *ind1, int *ind2, int *idxi, int n12, int nd1, int nd2, int Ni, int Nij) -{ - int totalIterations = n12 * Nij; - for (int idx = 0; idx < totalIterations; idx++) { - int i = idx % n12; - int n = idx / n12; - - int k = 3 * i + 3 * n12 * n; - int k1 = 3 * ind1[i] + 3 * nd1 * n; - int k2 = 3 * ind2[i] + 3 * nd2 * n; - int m1 = ind1[i] + nd1*idxi[n]; - int m2 = ind2[i] + nd2*idxi[n]; +void PairPOD::blockatom_base_descriptors(double *bd1, int Ni, int Nij) +{ + for (int i=0; i0) && (Nij>0)) { + twobodydesc(d2, Ni, Nij); + } + + if ((nl3 > 0) && (Nij>1)) { + angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); + radialangularsum2(Ni, Nij); + threebodydesc(d3, Ni); + + if ((nl33>0) && (Nij>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); + } + + if ((nl4 > 0) && (Nij>2)) { + if (K4 < K3) { + fourbodydesc(d4, Ni); + } + + if ((nl34>0) && (Nij>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); + } + + if ((nl44>0) && (Nij>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); + } + } } } @@ -1408,18 +1674,16 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N double *d2 = &bd1[0]; // nl2 double *d3 = &bd1[Ni*nl2]; // nl3 double *d4 = &bd1[Ni*(nl2 + nl3)]; // nl4 - double *d23 = &bd1[Ni*(nl2 + nl3 + nl4)]; // nl23 - double *d33 = &bd1[Ni*(nl2 + nl3 + nl4 + nl23)]; // nl33 - double *d34 = &bd1[Ni*(nl2 + nl3 + nl4 + nl23 + nl33)]; // nl34 - double *d44 = &bd1[Ni*(nl2 + nl3 + nl4 + nl23 + nl33 + nl34)]; // nl44 + double *d33 = &bd1[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *d34 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *d44 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 double *dd2 = &bdd1[0]; // 3*Nj*nl2 double *dd3 = &bdd1[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd1[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 - double *dd23 = &bdd1[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl23 - double *dd33 = &bdd1[3*Nij*(nl2+nl3+nl4+nl23)]; // 3*Nj*nl33 - double *dd34 = &bdd1[3*Nij*(nl2+nl3+nl4+nl23+nl33)]; // 3*Nj*nl34 - double *dd44 = &bdd1[3*Nij*(nl2+nl3+nl4+nl23+nl33+nl34)]; // 3*Nj*nl44 + double *dd33 = &bdd1[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 + double *dd34 = &bdd1[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 + double *dd44 = &bdd1[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 orthogonalradialbasis(Nij); @@ -1434,11 +1698,6 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N threebodydesc(d3, Ni); threebodydescderiv(dd3, Ni, Nij); - if ((nl23>0) && (Nij>2)) { - fourbodydesc23(d23, d2, d3, Ni); - fourbodydescderiv23(dd23, d2, d3, dd2, dd3, idxi, Ni, Nij); - } - if ((nl33>0) && (Nij>3)) { crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); @@ -1463,14 +1722,37 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N } } -void PairPOD::environment_descriptors(double *ei, double *cb, double *B, int Ni) -{ - double *P = &abf[0]; - double *cp = &abfx[0]; - double *pca = &abfy[0]; // Ni*nComponents - double *D = &abfz[0]; // Ni*nClusters - double *sumD = &rbf[0]; // Ni - +void PairPOD::blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni) +{ + double *cefs = &coefficients[0]; + int *tyai = &typeai[0]; + + int nDes = Mdesc; + int nCoeff = nCoeffPerElement; + + for (int n=0; n 1) { - double *cb = &sumU[0]; - environment_descriptors(ei, cb, bd, Ni); - - int N3 = 3*Nij; - for (int n=0; n 1) { + blockatom_environment_descriptors(ei, cb, bd, Ni); } + else { + blockatom_base_coefficients(ei, cb, bd, Ni); + } + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + + for (int n=0; n<3*Nij; n++) fij[n] = 0; + if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); + if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); + if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); +} + +void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) +{ + + int nld = nl2 + nl3 + nl4; + for (int i=0; i<3*Nij*nld; i++) bdd[i] = 0.0; + +// double *d3 = &bd[Ni*nl2]; // nl3 +// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *dd2 = &bdd[0]; // 3*Nj*nl2 + double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 + double *dd4 = &bdd[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 +// double *dd33 = &bdd[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 +// double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 +// double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 + + if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Ni, Nij); + if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); + if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if (nl33>0) crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + + if (nl34>0) crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + + if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + +// for (int n=0; n<3*Nij; n++) fij[n] = 0; +// twobody_forces(fij, cb2, Ni, Nij); +// threebody_forces(fij, cb3, Ni, Nij); +// fourbody_forces(fij, cb4, Ni, Nij); + + +// if ((nl33>0) && (Nij>3)) { +// crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); +// } +// +// if ((nl34>0) && (Nij>4)) { +// crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); +// } +// +// if ((nl44>0) && (Nij>5)) { +// crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); +// } + + int N3 = 3*Nij; + for (int n=0; n 1) { +// //double *cb = &sumU[0]; +// blockatom_environment_descriptors(ei, cb, bd, Ni); +// +// int N3 = 3*Nij; +// for (int n=0; n Date: Tue, 13 Feb 2024 19:00:19 -0500 Subject: [PATCH 007/332] clean up redundant variables --- src/KOKKOS/pair_pod_kokkos.cpp | 4 +--- src/KOKKOS/pair_pod_kokkos.h | 1 - src/ML-POD/pair_pod.cpp | 10 +++++----- 3 files changed, 6 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index d53239da8e..558231f969 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -541,8 +541,7 @@ void PairPODKokkos::grow_pairs(int Nij) MemKK::realloc_kokkos(abf, "pair_pod:abf", nijmax * kmax); MemKK::realloc_kokkos(abfx, "pair_pod:abfx", nijmax * kmax); MemKK::realloc_kokkos(abfy, "pair_pod:abfy", nijmax * kmax); - MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); - MemKK::realloc_kokkos(bdd, "pair_pod:bdd", 3 * nijmax * Mdesc); + MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); } } @@ -1693,7 +1692,6 @@ void PairPODKokkos::savedatafordebugging() savematrix2binfile("podkkabfx.bin", abfx, kmax, nij); savematrix2binfile("podkkabfy.bin", abfy, kmax, nij); savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); - savematrix2binfile("podkkbdd.bin", bdd, 3*nij, Mdesc); savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); savematrix2binfile("podkkrij.bin", rij, 3, nij); diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index 5b5dae9f4c..d683e79d3b 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -151,7 +151,6 @@ class PairPODKokkos : public PairPOD { t_pod_1d bd; // base descriptors ni x Mdesc t_pod_1d cb; // force coefficients for base descriptors ni x Mdesc t_pod_1d pd; // environment probability descriptors ni x (1 + nComponents + 3*nClusters) - t_pod_1d bdd; // base descriptors derivatives 3 x nij x Mdesc t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index a92f67b477..b60e5c5ba6 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -639,7 +639,7 @@ void PairPOD::grow_atoms(int Ni) memory->create(sumU, n , "pair_pod:sumU"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); memory->create(cb, nimax * Mdesc, "pair_pod:bd"); - memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); + if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); for (int i=0; i<=nimax; i++) numij[i] = 0; } @@ -663,8 +663,8 @@ void PairPOD::grow_pairs(int Nij) memory->destroy(abfx); memory->destroy(abfy); memory->destroy(abfz); - memory->destroy(bdd); - memory->destroy(pdd); +// memory->destroy(bdd); +// memory->destroy(pdd); nijmax = Nij; memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); @@ -682,8 +682,8 @@ void PairPOD::grow_pairs(int Nij) memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); - memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); - memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); +// memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); +// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); } } From 7e163d451e9e0e3fd8842ef48e81d65bf13122fa Mon Sep 17 00:00:00 2001 From: exapde Date: Sun, 17 Mar 2024 10:49:59 -0400 Subject: [PATCH 008/332] uodate --- src/KOKKOS/pair_pod_kokkos.h | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index d683e79d3b..a6946a0a4a 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -84,13 +84,12 @@ class PairPODKokkos : public PairPOD { void allocate() override; double memory_usage() override; - typedef Kokkos::View t_pod_1i; - typedef Kokkos::View t_pod_2i; + typedef Kokkos::View t_pod_1i; typedef Kokkos::View t_pod_1d; - typedef Kokkos::View t_pod_2d; - typedef Kokkos::View t_pod_3d3; - - +// typedef Kokkos::View t_pod_2i; +// typedef Kokkos::View t_pod_2d; +// typedef Kokkos::View t_pod_3d3; + int atomBlockSize; // size of each atom block int nAtomBlocks; // number of atoms blocks int atomBlocks[101]; // atom blocks From a37b7754a7e5997a58130a5df40d021e1c78feda Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 19 Mar 2024 19:17:08 -0400 Subject: [PATCH 009/332] fix a bug due to zero neighbor --- src/ML-POD/eapod.cpp | 8 ++++++-- src/ML-POD/pair_pod.cpp | 1 + 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 193b5e8104..9f48a2b8b6 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -812,12 +812,16 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj) { + if (Nj==0) { + return coeff[nCoeffPerElement*(ti[0]-1)]; + } + int N = 3*Nj; for (int n=0; n Date: Tue, 19 Mar 2024 19:25:29 -0400 Subject: [PATCH 010/332] fix zero neighbor in compute classes --- src/ML-POD/compute_pod_atom.cpp | 1 + src/ML-POD/compute_pod_global.cpp | 1 + src/ML-POD/compute_pod_local.cpp | 1 + src/ML-POD/compute_podd_atom.cpp | 1 + 4 files changed, 4 insertions(+) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index df29825721..6eeda4ea10 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -216,6 +216,7 @@ void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomi nij = 0; int itype = map[atomtypes[gi]] + 1; int m = numneigh[gi]; + ti1[nij] = itype; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j double delx = x[gj][0] - x[gi][0]; // xj - xi diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index f8cff059b4..4e7d9be4db 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -220,6 +220,7 @@ void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, int *ato { nij = 0; int itype = map[atomtypes[gi]] + 1; + ti1[nij] = itype; int m = numneigh[gi]; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index a563448d5e..4e37b9425f 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -217,6 +217,7 @@ void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, int *atom { nij = 0; int itype = map[atomtypes[gi]] + 1; + ti1[nij] = itype; int m = numneigh[gi]; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 9e3f8c45d6..65920305e6 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -216,6 +216,7 @@ void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, int *atom { nij = 0; int itype = map[atomtypes[gi]] + 1; + ti1[nij] = itype; int m = numneigh[gi]; for (int l = 0; l < m; l++) { // loop over each atom around atom i int gj = firstneigh[gi][l]; // atom j From 7fa0e7b7300d6dcb8d2588fd5727d6012cd2df18 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 27 Apr 2022 11:35:01 +0100 Subject: [PATCH 011/332] Added script for 2-particle visualisation --- examples/PACKAGES/cgdna/util/lmp2vis.py | 202 ++++++++++++++++++++++++ 1 file changed, 202 insertions(+) create mode 100755 examples/PACKAGES/cgdna/util/lmp2vis.py diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py new file mode 100755 index 0000000000..d51db447ce --- /dev/null +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -0,0 +1,202 @@ +#!/usr/bin/env python +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +Program: lmp2vis.py + +Produces a simple representation of the oxDNA nucleotide with separate +particles for backbone and base interaction site. The base particle inherits +the atom type, whereas the backbone particle acquires an offset of 10. This +can be changed below. + +Usage: +$$ python lmp2vis.py [visualisation (vmd OR ovito, default=ovito)] input_filename output_filename + +Requirements: +The LAMMPS trajectory input file needs to contain the following data columns: +id mol type x y z vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] +""" + +import sys, math, subprocess + +# converts quaternion DOF into local body reference frame +def q_to_exyz(q1,q2,q3,q4): + + q=[q1, q2, q3, q4] + ex= [0, 0, 0] + ey = [0, 0,0] + ez = [0, 0, 0] + + ex[0]=q[0]*q[0]+q[1]*q[1]-q[2]*q[2]-q[3]*q[3] + ex[1]=2*(q[1]*q[2]+q[0]*q[3]) + ex[2]=2*(q[1]*q[3]-q[0]*q[2]) + + ey[0]=2*(q[1]*q[2]-q[0]*q[3]) + ey[1]=q[0]*q[0]-q[1]*q[1]+q[2]*q[2]-q[3]*q[3] + ey[2]=2*(q[2]*q[3]+q[0]*q[1]) + + ez[0]=2*(q[1]*q[3]+q[0]*q[2]) + ez[1]=2*(q[2]*q[3]-q[0]*q[1]) + ez[2]=q[0]*q[0]-q[1]*q[1]-q[2]*q[2]+q[3]*q[3] + + return ex,ey,ez + +# processes line by line of LAMMPS trajectory +def transform(line): + + list1 = line.split() + ident, mol, typ = int(list1[0]), int(list1[1]), int(list1[2]) + typb = typ + 10 # defines new backbone types, here offset is 10 from atom (base) type + x, y, z = float(list1[3]), float(list1[4]), float(list1[5]) + vx, vy, vz = float(list1[9]), float(list1[10]), float(list1[11]) + c_quat1, c_quat2, c_quat3, c_quat4 = \ + float(list1[12]), float(list1[13]), float(list1[14]), float(list1[15]) + + ex, ey, ez = q_to_exyz(c_quat1, c_quat2, c_quat3, c_quat4) + + # position of sugar-phosphate backbone interaction site in oxDNA2 + x1, y1, z1 = x -0.34*ex[0]+0.3408*ey[0],y -0.34*ex[1]+0.3408*ey[1], z-0.34*ex[2]+0.3408*ey[2] + + # position of base interaction site in oxDNA2 + x2, y2, z2 = x +0.4*ex[0], y + 0.4*ex[1], z+0.4*ex[2] + + # compose basic output data: id, molecule id, type, position, velocity quaternion + line1 = '%d'%(2*ident-1) +' '+ '%d'%mol +' '+ '%d'%typb +' '+\ + '%13.6e'%(x1) +' '+ '%13.6e'%(y1) +' '+ '%13.6e'%(z1) +' '+\ + '%13.6e'%(vx) +' '+ '%13.6e'%(vy) +' '+ '%13.6e'%(vz) +' '+\ + '%13.6e'%(c_quat1) +' '+ '%13.6e'%(c_quat2) +' '+ '%13.6e'%(c_quat3) +' '+ '%13.6e'%(c_quat4) + + line2 = '%d'%(2*ident) +' '+ '%d'%mol +' '+ '%d'%typ +' '+\ + '%13.6e'%(x2) +' '+ '%13.6e'%(y2) +' '+ '%13.6e'%(z2) +' '+\ + '%13.6e'%(vx) +' '+ '%13.6e'%(vy) +' '+ '%13.6e'%(vz) +' '+\ + '%13.6e'%(c_quat1) +' '+ '%13.6e'%(c_quat2) +' '+' %13.6e'%(c_quat3) +' '+ '%13.6e'%(c_quat4) + + # use oblate particles for bases in ovito + shape_sphere = ' 0.4 0.4 0.4' + shape_ellipsoid = ' 0.5 0.2 0.1' + if vismethod == 'ovito': + line1 += shape_sphere +' ' + line2 += shape_ellipsoid +' ' + + line1 += '\n' + line2 += '\n' + + line= line1 + line2 + return line + +### main part ### + +# digest command line input +if len(sys.argv)<3: + print("Syntax: $$ python lmp2vis.py [visualisation (vmd OR ovito, default=ovito)] input_filename output_filename") + sys.exit(1) + +if len(sys.argv)==3: + vismethod = 'ovito' # default visualisation method + infilename = sys.argv[1] + outfilename = sys.argv[2] + +if len(sys.argv)==4: + vismethod = sys.argv[1] + if (sys.argv[1]!='vmd' and sys.argv[1]!='ovito'): + vismethod = 'ovito' # default visualisation method + infilename = sys.argv[2] + outfilename = sys.argv[3] + +print('# Converting LAMMPS output for visualisation with %s' % vismethod) + +# count lines to process for progress report +n = 0 +try: + result = subprocess.run(['wc', '-l', '%s'%infilename], stdout=subprocess.PIPE) + reslist=str(result).split() + nlines=float(reslist[5]) +except: + nlines = 100 + +r=open(infilename,'r') +w=open(outfilename,'w+') + +line=r.readline() # read first line in file + +while line != '': + + sys.stdout.write('# Processed %3d %%\r' % (100*n/nlines)) + + # find number of atoms in timestep and double + if line.find('NUMBER OF ATOMS') != -1: + w.write(line) + N=int(r.readline()) + # write to output file and read next line + w.write('%d'%int(2*N)+'\n') + line=r.readline() + + # find beginning of atom data section + if line.find('ITEM: ATOMS') != -1: + # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion + if n==0: + linestring=line.split() + idindex = linestring.index('id') + molindex = linestring.index('mol') + typeindex = linestring.index('type') + xindex = linestring.index('x') + yindex = linestring.index('y') + zindex = linestring.index('z') + vxindex = linestring.index('vx') + vyindex = linestring.index('vy') + vzindex = linestring.index('vz') + qwindex = linestring.index('c_quat[1]') + qxindex = linestring.index('c_quat[2]') + qyindex = linestring.index('c_quat[3]') + qzindex = linestring.index('c_quat[4]') + + # create header + header = linestring[0] + ' ' + linestring[1] + ' ' + \ + linestring[idindex] + ' ' + linestring[molindex]+ ' ' + linestring[typeindex]+ ' ' + \ + linestring[xindex]+ ' ' + linestring[yindex]+ ' ' + linestring[zindex]+ ' ' + \ + linestring[vxindex]+ ' ' + linestring[vyindex]+ ' ' + linestring[vzindex]+ ' ' + \ + linestring[qwindex]+ ' ' + linestring[qxindex]+ ' ' + linestring[qyindex]+ ' ' + linestring[qzindex] + + # extend header for ovito + if vismethod == 'ovito': + header += ' shape[0] shape[1] shape[2]' + header += '\n' + + ### begin processing atom data + i=0 + w.write(header) + + # tranform each atom and write to output file + while i Date: Wed, 27 Apr 2022 11:35:51 +0100 Subject: [PATCH 012/332] Changed permissions to non-executable --- examples/PACKAGES/cgdna/util/lmp2vis.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 examples/PACKAGES/cgdna/util/lmp2vis.py diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py old mode 100755 new mode 100644 From c5fc65433aee509f25096ae78113d5b30eccceed Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Thu, 28 Apr 2022 19:00:40 +0100 Subject: [PATCH 013/332] Updated and added utility scripts --- examples/PACKAGES/cgdna/util/lmp2vis.py | 57 ++++----- examples/PACKAGES/cgdna/util/nbps.py | 161 ++++++++++++++++++++++++ 2 files changed, 190 insertions(+), 28 deletions(-) create mode 100755 examples/PACKAGES/cgdna/util/nbps.py diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py index d51db447ce..9ce856b745 100644 --- a/examples/PACKAGES/cgdna/util/lmp2vis.py +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -37,9 +37,9 @@ import sys, math, subprocess # converts quaternion DOF into local body reference frame def q_to_exyz(q1,q2,q3,q4): - q=[q1, q2, q3, q4] - ex= [0, 0, 0] - ey = [0, 0,0] + q = [q1, q2, q3, q4] + ex = [0, 0, 0] + ey = [0, 0, 0] ez = [0, 0, 0] ex[0]=q[0]*q[0]+q[1]*q[1]-q[2]*q[2]-q[3]*q[3] @@ -57,22 +57,22 @@ def q_to_exyz(q1,q2,q3,q4): return ex,ey,ez # processes line by line of LAMMPS trajectory -def transform(line): +def transform(line, colind): list1 = line.split() - ident, mol, typ = int(list1[0]), int(list1[1]), int(list1[2]) + ident, mol, typ = int(list1[colind[0]]), int(list1[colind[1]]), int(list1[colind[2]]) typb = typ + 10 # defines new backbone types, here offset is 10 from atom (base) type - x, y, z = float(list1[3]), float(list1[4]), float(list1[5]) - vx, vy, vz = float(list1[9]), float(list1[10]), float(list1[11]) + x, y, z = float(list1[colind[3]]), float(list1[colind[4]]), float(list1[colind[5]]) + vx, vy, vz = float(list1[colind[6]]), float(list1[colind[7]]), float(list1[colind[8]]) c_quat1, c_quat2, c_quat3, c_quat4 = \ - float(list1[12]), float(list1[13]), float(list1[14]), float(list1[15]) + float(list1[colind[9]]), float(list1[colind[10]]), float(list1[colind[11]]), float(list1[colind[12]]) ex, ey, ez = q_to_exyz(c_quat1, c_quat2, c_quat3, c_quat4) # position of sugar-phosphate backbone interaction site in oxDNA2 x1, y1, z1 = x -0.34*ex[0]+0.3408*ey[0],y -0.34*ex[1]+0.3408*ey[1], z-0.34*ex[2]+0.3408*ey[2] - # position of base interaction site in oxDNA2 + # position of base interaction site in oxDNA/oxDNA2 x2, y2, z2 = x +0.4*ex[0], y + 0.4*ex[1], z+0.4*ex[2] # compose basic output data: id, molecule id, type, position, velocity quaternion @@ -96,7 +96,7 @@ def transform(line): line1 += '\n' line2 += '\n' - line= line1 + line2 + line = line1 + line2 return line ### main part ### @@ -132,24 +132,25 @@ except: r=open(infilename,'r') w=open(outfilename,'w+') -line=r.readline() # read first line in file +pass1 = 0 -while line != '': +for line in r: sys.stdout.write('# Processed %3d %%\r' % (100*n/nlines)) - # find number of atoms in timestep and double - if line.find('NUMBER OF ATOMS') != -1: + # find number of atoms in timestep + if line.find('ITEM: NUMBER OF ATOMS') != -1: w.write(line) N=int(r.readline()) # write to output file and read next line w.write('%d'%int(2*N)+'\n') line=r.readline() + n+=2 # find beginning of atom data section if line.find('ITEM: ATOMS') != -1: - # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion - if n==0: + # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion in header line + if pass1 == 0: linestring=line.split() idindex = linestring.index('id') molindex = linestring.index('mol') @@ -177,24 +178,24 @@ while line != '': header += ' shape[0] shape[1] shape[2]' header += '\n' - ### begin processing atom data - i=0 + # store column number in data line, -2 offset form header line + colind = [idindex-2,molindex-2,typeindex-2,xindex-2,yindex-2,zindex-2,\ + vxindex-2,vyindex-2,vzindex-2,qwindex-2,qxindex-2,qyindex-2,qzindex-2] + pass1 = 1 + + # begin processing atom data in timestep w.write(header) - # tranform each atom and write to output file - while i Date: Thu, 28 Apr 2022 19:02:39 +0100 Subject: [PATCH 014/332] Began CGDNA Howto --- doc/src/Howto.rst | 1 + doc/src/Howto_cgdna.rst | 64 +++++++++++++++++++++++++++++++++++++++++ 2 files changed, 65 insertions(+) create mode 100644 doc/src/Howto_cgdna.rst diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index 85c98bd6de..a048c1b1c7 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -90,6 +90,7 @@ Packages howto Howto_peri Howto_manifold Howto_spins + Howto_cgdna Tutorials howto =============== diff --git a/doc/src/Howto_cgdna.rst b/doc/src/Howto_cgdna.rst new file mode 100644 index 0000000000..0089df4a8d --- /dev/null +++ b/doc/src/Howto_cgdna.rst @@ -0,0 +1,64 @@ +Coarse-grained DNA and RNA +========================== + +The magnetic spin simulations are enabled by the SPIN package, whose +implementation is detailed in :ref:`Tranchida `. + +The model represents the simulation of atomic magnetic spins coupled +to lattice vibrations. The dynamics of those magnetic spins can be used +to simulate a broad range a phenomena related to magneto-elasticity, or +or to study the influence of defects on the magnetic properties of +materials. + +The magnetic spins are interacting with each others and with the +lattice via pair interactions. Typically, the magnetic exchange +interaction can be defined using the +:doc:`pair/spin/exchange ` command. This exchange +applies a magnetic torque to a given spin, considering the orientation +of its neighboring spins and their relative distances. +It also applies a force on the atoms as a function of the spin +orientations and their associated inter-atomic distances. + +The command :doc:`fix precession/spin ` allows to +apply a constant magnetic torque on all the spins in the system. This +torque can be an external magnetic field (Zeeman interaction), and an +uniaxial or cubic magnetic anisotropy. + +A Langevin thermostat can be applied to those magnetic spins using +:doc:`fix langevin/spin `. Typically, this thermostat +can be coupled to another Langevin thermostat applied to the atoms +using :doc:`fix langevin ` in order to simulate +thermostatted spin-lattice systems. + +The magnetic Gilbert damping can also be applied using :doc:`fix langevin/spin `. It allows to either dissipate +the thermal energy of the Langevin thermostat, or to perform a +relaxation of the magnetic configuration toward an equilibrium state. + +The command :doc:`fix setforce/spin ` allows to set the +components of the magnetic precession vectors (while erasing and +replacing the previously computed magnetic precession vectors on +the atom). +This command can be used to freeze the magnetic moment of certain +atoms in the simulation by zeroing their precession vector. + +The command :doc:`fix nve/spin ` can be used to +perform a symplectic integration of the combined dynamics of spins +and atomic motions. + +The minimization style :doc:`min/spin ` can be applied +to the spins to perform a minimization of the spin configuration. + +All the computed magnetic properties can be output by two main +commands. The first one is :doc:`compute spin `, that +enables to evaluate magnetic averaged quantities, such as the total +magnetization of the system along x, y, or z, the spin temperature, or +the magnetic energy. The second command is :doc:`compute property/atom `. It enables to output all the +per atom magnetic quantities. Typically, the orientation of a given +magnetic spin, or the magnetic force acting on this spin. + +---------- + +.. _Tranchida: + +**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, +Journal of Computational Physics, 372, 406-425, (2018). From add5fc07fd52508585248443bc479f1a9c1e5a9e Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Thu, 28 Apr 2022 21:50:08 +0100 Subject: [PATCH 015/332] Changed user permissions --- examples/PACKAGES/cgdna/util/nbps.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 examples/PACKAGES/cgdna/util/nbps.py diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py old mode 100755 new mode 100644 From a3e4788221cb04e7b6e97d5161ec2e79ff0174ca Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 6 May 2022 10:49:55 +0100 Subject: [PATCH 016/332] Minor edits --- examples/PACKAGES/cgdna/util/nbps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py index 16c118cf4f..6a60550750 100644 --- a/examples/PACKAGES/cgdna/util/nbps.py +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -81,7 +81,7 @@ if len(sys.argv)==3: infilename = sys.argv[1] outfilename = sys.argv[2] -print('# Calculating number of base paris from LAMMPS trajectory output') +print('# Calculating number of base pairs from LAMMPS trajectory output') # count lines to process for progress report n = 0 From bc436dad3a5baed708d8261f1110a28f540ce59a Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 9 Aug 2023 18:30:30 +0100 Subject: [PATCH 017/332] Added example directory --- doc/src/Packages_details.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..ff46fff267 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -403,6 +403,7 @@ and :ref:`ASPHERE ` packages are installed. * :doc:`bond_style oxdna2/\* ` * :doc:`bond_style oxrna2/\* ` * :doc:`fix nve/dotc/langevin ` +* examples/PACKAGES/cgdna ---------- From b5d769bbbf326d0f1e76c53c23d40a7df000a477 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 20 Mar 2024 16:18:47 +0000 Subject: [PATCH 018/332] Revert "Began CGDNA Howto" This reverts commit c4b96704b27743c4e6b01166ea6d7e7a16480692. --- doc/src/Howto.rst | 1 - doc/src/Howto_cgdna.rst | 64 ----------------------------------------- 2 files changed, 65 deletions(-) delete mode 100644 doc/src/Howto_cgdna.rst diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index a048c1b1c7..85c98bd6de 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -90,7 +90,6 @@ Packages howto Howto_peri Howto_manifold Howto_spins - Howto_cgdna Tutorials howto =============== diff --git a/doc/src/Howto_cgdna.rst b/doc/src/Howto_cgdna.rst deleted file mode 100644 index 0089df4a8d..0000000000 --- a/doc/src/Howto_cgdna.rst +++ /dev/null @@ -1,64 +0,0 @@ -Coarse-grained DNA and RNA -========================== - -The magnetic spin simulations are enabled by the SPIN package, whose -implementation is detailed in :ref:`Tranchida `. - -The model represents the simulation of atomic magnetic spins coupled -to lattice vibrations. The dynamics of those magnetic spins can be used -to simulate a broad range a phenomena related to magneto-elasticity, or -or to study the influence of defects on the magnetic properties of -materials. - -The magnetic spins are interacting with each others and with the -lattice via pair interactions. Typically, the magnetic exchange -interaction can be defined using the -:doc:`pair/spin/exchange ` command. This exchange -applies a magnetic torque to a given spin, considering the orientation -of its neighboring spins and their relative distances. -It also applies a force on the atoms as a function of the spin -orientations and their associated inter-atomic distances. - -The command :doc:`fix precession/spin ` allows to -apply a constant magnetic torque on all the spins in the system. This -torque can be an external magnetic field (Zeeman interaction), and an -uniaxial or cubic magnetic anisotropy. - -A Langevin thermostat can be applied to those magnetic spins using -:doc:`fix langevin/spin `. Typically, this thermostat -can be coupled to another Langevin thermostat applied to the atoms -using :doc:`fix langevin ` in order to simulate -thermostatted spin-lattice systems. - -The magnetic Gilbert damping can also be applied using :doc:`fix langevin/spin `. It allows to either dissipate -the thermal energy of the Langevin thermostat, or to perform a -relaxation of the magnetic configuration toward an equilibrium state. - -The command :doc:`fix setforce/spin ` allows to set the -components of the magnetic precession vectors (while erasing and -replacing the previously computed magnetic precession vectors on -the atom). -This command can be used to freeze the magnetic moment of certain -atoms in the simulation by zeroing their precession vector. - -The command :doc:`fix nve/spin ` can be used to -perform a symplectic integration of the combined dynamics of spins -and atomic motions. - -The minimization style :doc:`min/spin ` can be applied -to the spins to perform a minimization of the spin configuration. - -All the computed magnetic properties can be output by two main -commands. The first one is :doc:`compute spin `, that -enables to evaluate magnetic averaged quantities, such as the total -magnetization of the system along x, y, or z, the spin temperature, or -the magnetic energy. The second command is :doc:`compute property/atom `. It enables to output all the -per atom magnetic quantities. Typically, the orientation of a given -magnetic spin, or the magnetic force acting on this spin. - ----------- - -.. _Tranchida: - -**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, -Journal of Computational Physics, 372, 406-425, (2018). From 0f31a825a54193230279e8ef971867fae0e02443 Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 20 Mar 2024 16:08:13 -0400 Subject: [PATCH 019/332] fix compute --- src/ML-POD/compute_pod_atom.cpp | 4 +++- src/ML-POD/compute_pod_global.cpp | 2 +- src/ML-POD/compute_pod_local.cpp | 2 +- src/ML-POD/compute_podd_atom.cpp | 2 +- 4 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 6eeda4ea10..8ddf09cea4 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -182,6 +182,7 @@ void ComputePODAtom::compute_peratom() else { for (int m = 0; m < Mdesc; m++) { pod[i][m] = bd[m]; + printf("%g ", pod[i][m]); // for (int n=0; n Date: Wed, 20 Mar 2024 20:01:22 -0400 Subject: [PATCH 020/332] fix compute pod --- src/ML-POD/compute_pod_atom.cpp | 85 ++++++++++++++++-------------- src/ML-POD/compute_pod_global.cpp | 86 ++++++++++++++++--------------- src/ML-POD/compute_pod_local.cpp | 80 ++++++++++++++-------------- src/ML-POD/compute_podd_atom.cpp | 80 ++++++++++++++-------------- src/ML-POD/eapod.cpp | 2 + 5 files changed, 173 insertions(+), 160 deletions(-) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 8ddf09cea4..3a2ef12b9a 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -116,6 +116,11 @@ void ComputePODAtom::compute_peratom() array_atom = pod; } + for (int i = 0; i < atom->natoms; i++) + for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { + pod[i][icoeff] = 0.0; + } + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); @@ -151,52 +156,52 @@ void ComputePODAtom::compute_peratom() // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - for (int k = 0; k < nClusters; k++) + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int mk = m + Mdesc*k; + pod[i][mk] = pd[k]*bd[m]; + // for (int n=0; ntag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - - for (int j = 0; j < nClusters; j++) { + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + + for (int j = 0; j < nClusters; j++) { + for (int m=0; mtag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - for (int k = 0; k < nClusters; k++) + if (nij > 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int k = 0; k < nClusters; k++) + for (int m = 0; m < Mdesc; m++) { + int imk = m + Mdesc*k + Mdesc*nClusters*i; + pod[0][imk] = pd[k]*bd[m]; + for (int n=0; ntag, type, numneigh, rcutsq, i); - // peratom base descriptors - double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); - - if (nClusters>1) { - // peratom env descriptors - double *pd = &podptr->pd[0]; - double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); - for (int n=0; n 0) { + // peratom base descriptors + double *bd = &podptr->bd[0]; + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + + if (nClusters>1) { + // peratom env descriptors + double *pd = &podptr->pd[0]; + double *pdd = &podptr->pdd[0]; + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + for (int n=0; n Date: Mon, 25 Mar 2024 12:07:18 -0400 Subject: [PATCH 021/332] Added ml-uf3 src files --- src/ML-UF3/pair_uf3.cpp | 1312 ++++++++++++++++++++++++++++ src/ML-UF3/pair_uf3.h | 88 ++ src/ML-UF3/uf3_bspline_basis2.cpp | 88 ++ src/ML-UF3/uf3_bspline_basis2.h | 32 + src/ML-UF3/uf3_bspline_basis3.cpp | 324 +++++++ src/ML-UF3/uf3_bspline_basis3.h | 33 + src/ML-UF3/uf3_pair_bspline.cpp | 144 +++ src/ML-UF3/uf3_pair_bspline.h | 55 ++ src/ML-UF3/uf3_triplet_bspline.cpp | 347 ++++++++ src/ML-UF3/uf3_triplet_bspline.h | 56 ++ 10 files changed, 2479 insertions(+) create mode 100644 src/ML-UF3/pair_uf3.cpp create mode 100644 src/ML-UF3/pair_uf3.h create mode 100644 src/ML-UF3/uf3_bspline_basis2.cpp create mode 100644 src/ML-UF3/uf3_bspline_basis2.h create mode 100644 src/ML-UF3/uf3_bspline_basis3.cpp create mode 100644 src/ML-UF3/uf3_bspline_basis3.h create mode 100644 src/ML-UF3/uf3_pair_bspline.cpp create mode 100644 src/ML-UF3/uf3_pair_bspline.h create mode 100644 src/ML-UF3/uf3_triplet_bspline.cpp create mode 100644 src/ML-UF3/uf3_triplet_bspline.h diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp new file mode 100644 index 0000000000..4188c51ac0 --- /dev/null +++ b/src/ML-UF3/pair_uf3.cpp @@ -0,0 +1,1312 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire (U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#include "pair_uf3.h" +#include "uf3_pair_bspline.h" +#include "uf3_triplet_bspline.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "text_file_reader.h" + +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 1; // 1 if single() routine exists + restartinfo = 0; // 1 if pair style writes restart info + maxshort = 10; + neighshort = nullptr; + centroidstressflag = CENTROID_AVAIL; + manybody_flag = 1; + one_coeff = 0; //if 1 then allow only one coeff call of form 'pair_coeff * *' + //by setting it to 0 we will allow multiple 'pair_coeff' calls + bsplines_created = 0; +} + +PairUF3::~PairUF3() +{ + if (copymode) return; + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + + if (pot_3b) { + memory->destroy(setflag_3b); + memory->destroy(cut_3b); + memory->destroy(cut_3b_list); + memory->destroy(min_cut_3b); + memory->destroy(neighshort); + } + } +} + +/* ---------------------------------------------------------------------- + * global settings + * ---------------------------------------------------------------------- */ + +void PairUF3::settings(int narg, char **arg) +{ + + if (narg != 2) + error->all(FLERR, "UF3: Invalid number of argument in pair settings\n\ + Are you running 2-body or 2 & 3-body UF potential\n\ + Also how many elements?"); + nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); + num_of_elements = utils::numeric(FLERR, arg[1], true, lmp); // atom->ntypes; + if (num_of_elements != atom->ntypes) { + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Number of elements provided in the input file and \ +number of elements detected by lammps in the structure are not same\n\ + proceed with caution\n"); + } + if (nbody_flag == 2) { + pot_3b = false; + n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; + tot_pot_files = n2body_pot_files; + } else if (nbody_flag == 3) { + pot_3b = true; + n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; + n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); + tot_pot_files = n2body_pot_files + n3body_pot_files; + } else + error->all(FLERR, "UF3: UF3 not yet implemented for {}-body", nbody_flag); +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ +void PairUF3::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + if (narg != 3 && narg != 5){ + /*error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ + older style of specifying UF3 POT files. This style of listing \n\ + all the potential files on a single line will be depcrecated in \n\ + the next version of ML-UF3");*/ + if (narg == tot_pot_files + 2) + error->all(FLERR, "UF3 The old style of listing all the potential files\n\ + on a single line is depcrecated"); + else + error->all(FLERR, "UF3: Invalid number of argument in pair coeff;\n\ + Provide the species number followed by the LAMMPS POT file\n\ + Eg. 'pair_coeff 1 1 POT_FILE' for 2-body and \n\ + 'pair_coeff 3b 1 2 2 POT_FILE' for 3-body."); + } + if (narg == 3 || narg == 5){ + int ilo, ihi, jlo, jhi, klo, khi; + if (narg == 3){ + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + } + + if (narg == 5){ + utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); + utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); + } + + if (narg == 3){ + if (utils::strmatch(arg[0],".*\\*.*") || utils::strmatch(arg[1],".*\\*.*")){ + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); + uf3_read_pot_file(i,j,arg[2]); + } + } + } + + else{ + int i = utils::inumeric(FLERR, arg[0], true, lmp); + int j = utils::inumeric(FLERR, arg[1], true, lmp); + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); + uf3_read_pot_file(i,j,arg[2]); + } + } + + if (narg == 5){ + if (!utils::strmatch(arg[0],"3b")) + error->all(FLERR, "UF3: Invalid argument. For 3-body the first argument\n\ + argument to pair_coeff needs to be 3b.\n\ + Example pair_coeff 3b 1 2 2 A_B_B."); + if (utils::strmatch(arg[1],".*\\*.*") || utils::strmatch(arg[2],".*\\*.*") || utils::strmatch(arg[3],".*\\*.*")){ + for (int i = ilo; i <= ihi; i++) { + for (int j = jlo; j <= jhi; j++) { + for (int k = MAX(klo, jlo); k <= khi; k++) { + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); + uf3_read_pot_file(i,j,k,arg[4]); + } + } + } + } + else{ + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); + int i = utils::inumeric(FLERR, arg[1], true, lmp); + int j = utils::inumeric(FLERR, arg[2], true, lmp); + int k = utils::inumeric(FLERR, arg[3], true, lmp); + uf3_read_pot_file(i,j,k,arg[4]); + } + } + } + + /*else{ + if (narg != tot_pot_files + 2) + error->all(FLERR,"UF3: Invalid number of argument in pair coeff; \n\ + Number of potential files provided is not correct"); + + error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ + older style of specifying UF3 POT files. This style of listing \n\ + all the potential files on a single line will be depcrecated in \n\ + the next version of ML-UF3"); + + // open UF3 potential file on all proc + for (int i = 2; i < narg; i++) { uf3_read_pot_file(arg[i]); } + if (!bsplines_created) create_bsplines(); + + // setflag check needed here + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1) + error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ + missing potential file for {}-{} interaction",i, j); + } + } + + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) + error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ + missing potential file for {}-{}-{} interaction", i, j, k); + } + } + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j]); + UFBS2b[j][i] = UFBS2b[i][j]; + } + if (pot_3b) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + UFBS3b[i][j][k] = + uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key]); + UFBS3b[i][k][j] = UFBS3b[i][j][k]; + } + } + } + } + }*/ +} + +void PairUF3::allocate() +{ + allocated = 1; + + // Contains info about wether UF potential were found for type i and j + memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); + + // Contains info about 2-body cutoff distance for type i and j + // cutsq is the global variable + // Even though we are making cutsq don't manually change the default values + // Lammps take care of setting the value + memory->create(cutsq, num_of_elements + 1, num_of_elements + 1, "pair:cutsq"); + // cut is specific to this pair style. We will set the values in cut + memory->create(cut, num_of_elements + 1, num_of_elements + 1, "pair:cut"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); + + // Contains knot_vect of 2-body potential for type i and j + n2b_knot.resize(num_of_elements + 1); + n2b_coeff.resize(num_of_elements + 1); + UFBS2b.resize(num_of_elements + 1); + for (int i = 1; i < num_of_elements + 1; i++) { + n2b_knot[i].resize(num_of_elements + 1); + n2b_coeff[i].resize(num_of_elements + 1); + UFBS2b[i].resize(num_of_elements + 1); + } + if (pot_3b) { + // Contains info about wether UF potential were found for type i, j and k + memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:setflag_3b"); + // Contains info about 3-body cutoff distance for type i, j and k + memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:cut_3b"); + // Contains info about 3-body cutoff distance for type i, j and k + // for constructing 3-body list + memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); + // Contains info about minimum 3-body cutoff distance for type i, j and k + memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, + "pair:min_cut_3b"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:knot_spacing_3b"); + + + // setting cut_3b and setflag = 0 + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + cut_3b_list[i][j] = 0; + for (int k = 1; k < num_of_elements + 1; k++) { + cut_3b[i][j][k] = 0; + min_cut_3b[i][j][k][0] = 0; + min_cut_3b[i][j][k][1] = 0; + min_cut_3b[i][j][k][2] = 0; + } + } + } + n3b_knot_matrix.resize(num_of_elements + 1); + UFBS3b.resize(num_of_elements + 1); + for (int i = 1; i < num_of_elements + 1; i++) { + n3b_knot_matrix[i].resize(num_of_elements + 1); + UFBS3b[i].resize(num_of_elements + 1); + for (int j = 1; j < num_of_elements + 1; j++) { + n3b_knot_matrix[i][j].resize(num_of_elements + 1); + UFBS3b[i][j].resize(num_of_elements + 1); + } + } + memory->create(neighshort, maxshort, "pair:neighshort"); + } +} + +void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) +{ + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", \ + potf_name, itype, jtype); + + if (!platform::file_is_readable(potf_name)) + error->all(FLERR, "UF3: {} file is not readable", potf_name); + + FILE *fp; + fp = utils::open_potential(potf_name, lmp, nullptr); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + std::string temp_line = txtfilereader.next_line(1); + Tokenizer file_header(temp_line); + + if (file_header.count() != 2) + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ + {} word/s",potf_name,file_header.count()); + + if (file_header.contains("#UF3 POT") == 0) + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ + files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp2nd_line(temp_line); + + if (fp2nd_line.count() != 4) + error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n\ + nBody leading_trim trailing_trim type_of_knot_spacing\n\ + Found {}",temp_line); + + std::string nbody_on_file = fp2nd_line.next_string(); + if (utils::strmatch(nbody_on_file,"2B")) + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); + else + error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", + nbody_on_file); + + int leading_trim = fp2nd_line.next_int(); + int trailing_trim = fp2nd_line.next_int(); + if (leading_trim != 0) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + leading_trim=0\n"); + if (trailing_trim != 3) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + trailing_trim=3\n"); + + std::string knot_type = fp2nd_line.next_string(); + if (utils::strmatch(knot_type,"uk")){ + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_2b[itype][jtype] = 0; + knot_spacing_type_2b[jtype][itype] = 0; + } + else if (utils::strmatch(knot_type,"nk")){ + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_2b[itype][jtype] = 1; + knot_spacing_type_2b[jtype][itype] = 1; + /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ + knot spacing");*/ + } + else + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ + Found {} on the 2nd line of {} pot file",knot_type,potf_name); + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp3rd_line(temp_line); + if (fp3rd_line.count() != 2) + error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line =>\n\ + Rij_CUTOFF NUM_OF_KNOTS\n\ + Found {} number/s",fp3rd_line.count()); + + //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared + cut[itype][jtype] = fp3rd_line.next_double(); + cut[jtype][itype] = cut[itype][jtype]; + + int num_knots_2b = fp3rd_line.next_int(); + + temp_line = txtfilereader.next_line(num_knots_2b); + ValueTokenizer fp4th_line(temp_line); + + if (fp4th_line.count() != num_knots_2b) + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", + num_knots_2b,fp4th_line.count()); + + n2b_knot[itype][jtype].resize(num_knots_2b); + n2b_knot[jtype][itype].resize(num_knots_2b); + for (int k = 0; k < num_knots_2b; k++) { + n2b_knot[itype][jtype][k] = fp4th_line.next_double(); + n2b_knot[jtype][itype][k] = n2b_knot[itype][jtype][k]; + } + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp5th_line(temp_line); + int num_of_coeff_2b = fp5th_line.next_int(); + + temp_line = txtfilereader.next_line(num_of_coeff_2b); + ValueTokenizer fp6th_line(temp_line); + + if (fp6th_line.count() != num_of_coeff_2b) + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", + num_of_coeff_2b, fp6th_line.count()); + + n2b_coeff[itype][jtype].resize(num_of_coeff_2b); + n2b_coeff[jtype][itype].resize(num_of_coeff_2b); + for (int k = 0; k < num_of_coeff_2b; k++) { + n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); + n2b_coeff[jtype][itype][k] = n2b_coeff[itype][jtype][k]; + } + + if (n2b_knot[itype][jtype].size() != n2b_coeff[itype][jtype].size() + 4) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + setflag[itype][jtype] = 1; + setflag[jtype][itype] = 1; +} + + +void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) +{ + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", + potf_name, itype, jtype, ktype); + + if (!platform::file_is_readable(potf_name)) + error->all(FLERR, "UF3: {} file is not readable", potf_name); + + FILE *fp; + fp = utils::open_potential(potf_name, lmp, nullptr); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + std::string temp_line = txtfilereader.next_line(1); + Tokenizer file_header(temp_line); + + if (file_header.count() != 2) + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ + {} word/s",potf_name,file_header.count()); + + if (file_header.contains("#UF3 POT") == 0) + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ + files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp2nd_line(temp_line); + + if (fp2nd_line.count() != 4) + error->all(FLERR, "UF3: Expected 3 words on 2nd line =>\n\ + nBody leading_trim trailing_trim type_of_knot_spacing\n\ + Found {}",temp_line); + + std::string nbody_on_file = fp2nd_line.next_string(); + + if (utils::strmatch(nbody_on_file,"3B")) + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n",potf_name); + else + error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", + nbody_on_file); + + int leading_trim = fp2nd_line.next_int(); + int trailing_trim = fp2nd_line.next_int(); + if (leading_trim != 0) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + leading_trim=0\n"); + if (trailing_trim != 3) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + trailing_trim=3\n"); + + std::string knot_type = fp2nd_line.next_string(); + if (utils::strmatch(knot_type,"uk")){ + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_3b[itype][jtype][ktype] = 0; + knot_spacing_type_3b[itype][ktype][jtype] = 0; + } + else if (utils::strmatch(knot_type,"nk")){ + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_3b[itype][jtype][ktype] = 1; + knot_spacing_type_3b[itype][ktype][jtype] = 1; + /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ + knot spacing");*/ + } + else + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ + Found {} on the 2nd line of {} pot file",knot_type,potf_name); + + temp_line = txtfilereader.next_line(6); + ValueTokenizer fp3rd_line(temp_line); + + if (fp3rd_line.count() != 6) + error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line =>\n\ + Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ\n\ + Found {} number/s",fp3rd_line.count()); + + double cut3b_rjk = fp3rd_line.next_double(); + double cut3b_rij = fp3rd_line.next_double(); + double cut3b_rik = fp3rd_line.next_double(); + + if (cut3b_rij != cut3b_rik) { + error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); + } + + if (2 * cut3b_rik != cut3b_rjk) { + error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works \n\ + for 2rij=2rik!=rik"); + } + + cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); + cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); + + cut_3b[itype][jtype][ktype] = cut3b_rij; + cut_3b[itype][ktype][jtype] = cut3b_rik; + + int num_knots_3b_jk = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(num_knots_3b_jk); + ValueTokenizer fp4th_line(temp_line); + + if (fp4th_line.count() != num_knots_3b_jk) + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", + num_knots_3b_jk, fp4th_line.count()); + + + n3b_knot_matrix[itype][jtype][ktype].resize(3); + n3b_knot_matrix[itype][ktype][jtype].resize(3); + + n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); + n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); + + for (int i = 0; i < num_knots_3b_jk; i++) { + n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][0][i] = + n3b_knot_matrix[itype][jtype][ktype][0][i]; + } + + min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; + //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance + + min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", + potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][0], + itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][0]); + + int num_knots_3b_ik = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(num_knots_3b_ik); + ValueTokenizer fp5th_line(temp_line); + + if (fp5th_line.count() != num_knots_3b_ik) + error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", + num_knots_3b_ik, fp5th_line.count()); + + n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); + n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); + for (int i = 0; i < num_knots_3b_ik; i++) { + n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][2][i] = + n3b_knot_matrix[itype][jtype][ktype][1][i]; + } + + min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; + //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance + + min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", + potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][1], + itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][2]); + + int num_knots_3b_ij = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(num_knots_3b_ij); + ValueTokenizer fp6th_line(temp_line); + + if (fp6th_line.count() != num_knots_3b_ij) + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", + num_knots_3b_ij, fp5th_line.count()); + + n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); + n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); + for (int i = 0; i < num_knots_3b_ij; i++) { + n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][1][i] = + n3b_knot_matrix[itype][jtype][ktype][2][i]; + } + + min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; + //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance + min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", + potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][2], + itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][1]); + + temp_line = txtfilereader.next_line(3); + ValueTokenizer fp7th_line(temp_line); + + if (fp7th_line.count() != 3) + error->all(FLERR, "UF3: Expected 3 numbers on 7th line =>\n\ + SHAPE_OF_COEFF_MATRIX[I][J][K] \n\ + found {} numbers", fp7th_line.count()); + + coeff_matrix_dim1 = fp7th_line.next_int(); + coeff_matrix_dim2 = fp7th_line.next_int(); + coeff_matrix_dim3 = fp7th_line.next_int(); + + if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and \n\ + coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); + + if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and \n\ + coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); + + if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and \n\ + coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); + + coeff_matrix_elements_len = coeff_matrix_dim3; + + std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); + n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + + int line_count = 0; + for (int i = 0; i < coeff_matrix_dim1; i++) { + n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + for (int j = 0; j < coeff_matrix_dim2; j++) { + temp_line = txtfilereader.next_line(coeff_matrix_elements_len); + ValueTokenizer coeff_line(temp_line); + n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + + if (coeff_line.count() != coeff_matrix_elements_len) + error->all(FLERR, "UF3: Expected {} numbers on {}th line but found \n\ + {} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + } + line_count += 1; + } + } + + std::string key2 = std::to_string(itype) + std::to_string(ktype) + std::to_string(jtype); + n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); + for (int j = 0; j < coeff_matrix_dim2; j++) { + n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); + for (int i = 0; i < coeff_matrix_dim1; i++) { + n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); + } + } + + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_matrix[key2][j][i][k] = n3b_coeff_matrix[key][i][j][k]; + } + } + } + + setflag_3b[itype][jtype][ktype] = 1; + setflag_3b[itype][ktype][jtype] = 1; + +} + +void PairUF3::uf3_read_pot_file(char *potf_name) +{ + if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); + + FILE *fp; + fp = utils::open_potential(potf_name, lmp, nullptr); + // if (fp) error->all(FLERR,"UF3: {} file not found",potf_name); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + std::string temp_line = txtfilereader.next_line(2); + Tokenizer fp1st_line(temp_line); + + if (fp1st_line.contains("#UF3 POT") == 0) + error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name, + fp1st_line.next(), fp1st_line.next()); + + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file is of type {} {}\n", potf_name, fp1st_line.next(), + fp1st_line.next()); + + temp_line = txtfilereader.next_line(1); + Tokenizer fp2nd_line(temp_line); + if (fp2nd_line.contains("2B") == 1) { + temp_line = txtfilereader.next_line(4); + ValueTokenizer fp3rd_line(temp_line); + int temp_type1 = fp3rd_line.next_int(); + int temp_type2 = fp3rd_line.next_int(); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file contains 2-body UF3 potential for {} {}\n", potf_name, + temp_type1, temp_type2); + + //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared + cut[temp_type1][temp_type2] = fp3rd_line.next_double(); + // if(comm->me==0) utils::logmesg(lmp,"UF3: Cutoff {}\n",cutsq[temp_type1][temp_type2]); + cut[temp_type2][temp_type1] = cut[temp_type1][temp_type2]; + + int temp_line_len = fp3rd_line.next_int(); + + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp4th_line(temp_line); + + n2b_knot[temp_type1][temp_type2].resize(temp_line_len); + n2b_knot[temp_type2][temp_type1].resize(temp_line_len); + for (int k = 0; k < temp_line_len; k++) { + n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); + n2b_knot[temp_type2][temp_type1][k] = n2b_knot[temp_type1][temp_type2][k]; + } + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp5th_line(temp_line); + + temp_line_len = fp5th_line.next_int(); + + temp_line = txtfilereader.next_line(temp_line_len); + // utils::logmesg(lmp,"UF3:11 {}",temp_line); + ValueTokenizer fp6th_line(temp_line); + // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",temp_line_len); + n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); + n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); + + for (int k = 0; k < temp_line_len; k++) { + n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); + n2b_coeff[temp_type2][temp_type1][k] = n2b_coeff[temp_type1][temp_type2][k]; + // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][k]); + } + // for(int i=0;ime==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][i]); + if (n2b_knot[temp_type1][temp_type2].size() != n2b_coeff[temp_type1][temp_type2].size() + 4) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + setflag[temp_type1][temp_type2] = 1; + setflag[temp_type2][temp_type1] = 1; + } else if (fp2nd_line.contains("3B") == 1) { + temp_line = txtfilereader.next_line(9); + ValueTokenizer fp3rd_line(temp_line); + int temp_type1 = fp3rd_line.next_int(); + int temp_type2 = fp3rd_line.next_int(); + int temp_type3 = fp3rd_line.next_int(); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file contains 3-body UF3 potential for {} {} {}\n", potf_name, + temp_type1, temp_type2, temp_type3); + + double cut3b_rjk = fp3rd_line.next_double(); + double cut3b_rij = fp3rd_line.next_double(); + // cut_3b[temp_type1][temp_type2] = std::max(cut3b_rij, + // cut_3b[temp_type1][temp_type2]); + cut_3b_list[temp_type1][temp_type2] = std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); + double cut3b_rik = fp3rd_line.next_double(); + if (cut3b_rij != cut3b_rik) { + error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); + } + if (2 * cut3b_rik != cut3b_rjk) { + error->all(FLERR, + "UF3: 2rij=2rik!=rik, Current implementation only works for 2rij=2rik!=rik"); + } + // cut_3b[temp_type1][temp_type3] = std::max(cut_3b[temp_type1][temp_type3],cut3b_rik); + cut_3b_list[temp_type1][temp_type3] = std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); + + cut_3b[temp_type1][temp_type2][temp_type3] = cut3b_rij; + cut_3b[temp_type1][temp_type3][temp_type2] = cut3b_rik; + + int temp_line_len = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp4th_line(temp_line); + + n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); + + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); + for (int i = 0; i < temp_line_len; i++) { + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; + } + + min_cut_3b[temp_type1][temp_type2][temp_type3][0] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][0] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", + potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][0], + temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][0]); + + temp_line_len = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp5th_line(temp_line); + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); + for (int i = 0; i < temp_line_len; i++) { + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; + } + + min_cut_3b[temp_type1][temp_type2][temp_type3][1] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][2] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", + potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][1], + temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + + temp_line_len = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp6th_line(temp_line); + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); + for (int i = 0; i < temp_line_len; i++) { + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; + } + + min_cut_3b[temp_type1][temp_type2][temp_type3][2] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][1] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", + potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][2], + temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + + temp_line = txtfilereader.next_line(3); + ValueTokenizer fp7th_line(temp_line); + + coeff_matrix_dim1 = fp7th_line.next_int(); + coeff_matrix_dim2 = fp7th_line.next_int(); + coeff_matrix_dim3 = fp7th_line.next_int(); + if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != + coeff_matrix_dim3 + 3 + 1) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != + coeff_matrix_dim2 + 3 + 1) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != + coeff_matrix_dim1 + 3 + 1) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + + coeff_matrix_elements_len = coeff_matrix_dim3; + + std::string key = + std::to_string(temp_type1) + std::to_string(temp_type2) + std::to_string(temp_type3); + n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + for (int i = 0; i < coeff_matrix_dim1; i++) { + n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + for (int j = 0; j < coeff_matrix_dim2; j++) { + temp_line = txtfilereader.next_line(coeff_matrix_elements_len); + ValueTokenizer coeff_line(temp_line); + n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + } + } + } + + key = std::to_string(temp_type1) + std::to_string(temp_type3) + std::to_string(temp_type2); + n3b_coeff_matrix[key] = + n3b_coeff_matrix[std::to_string(temp_type1) + std::to_string(temp_type2) + + std::to_string(temp_type3)]; + setflag_3b[temp_type1][temp_type2][temp_type3] = 1; + setflag_3b[temp_type1][temp_type3][temp_type2] = 1; + } else + error->all( + FLERR, + "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", + potf_name); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ +void PairUF3::init_style() +{ + if (force->newton_pair == 0) error->all(FLERR, "UF3: Pair style requires newton pair on"); + // request a default neighbor list + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +void PairUF3::init_list(int /*id*/, class NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ +double PairUF3::init_one(int i /*i*/, int /*j*/ j) +{ + + if (!bsplines_created) create_bsplines(); + + //init_one is called by pair.cpp at line 267 where it is squred + //at line 268 + return cut[i][j]; +} + +void PairUF3::create_bsplines() +{ + bsplines_created = 1; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1) + error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ + missing potential file for {}-{} interaction",i, j); + } + } + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) + error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ + missing potential file for {}-{}-{} interaction", i, j, k); + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], + knot_spacing_type_2b[i][j]); + UFBS2b[j][i] = UFBS2b[i][j]; + } + if (pot_3b) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + UFBS3b[i][j][k] = + uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], + knot_spacing_type_3b[i][j][k]); + std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); + UFBS3b[i][k][j] = + uf3_triplet_bspline(lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], + knot_spacing_type_3b[i][k][j]); + } + } + } + } +} + +void PairUF3::compute(int eflag, int vflag) +{ + int i, j, k, ii, jj, kk, inum, jnum, itype, jtype, ktype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, fx, fy, fz; + double del_rji[3], del_rki[3], del_rkj[3]; + double fij[3], fik[3], fjk[3]; + double fji[3], fki[3], fkj[3]; + double Fi[3], Fj[3], Fk[3]; + double rsq, rij, rik, rjk; + int *ilist, *jlist, *numneigh, **firstneigh; + + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + evdwl = 0; + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + int numshort = 0; + for (jj = 0; jj < jnum; jj++) { + fx = 0; + fy = 0; + fz = 0; + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + if (rsq < cutsq[itype][jtype]) { + rij = sqrt(rsq); + + if (pot_3b) { + if (rij <= cut_3b_list[itype][jtype]) { + neighshort[numshort] = j; + if (numshort >= maxshort - 1) { + maxshort += maxshort / 2; + memory->grow(neighshort, maxshort, "pair:neighshort"); + } + numshort = numshort + 1; + } + } + + double *pair_eval = UFBS2b[itype][jtype].eval(rij); + + fpair = -1 * pair_eval[1] / rij; + + fx = delx * fpair; + fy = dely * fpair; + fz = delz * fpair; + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + f[j][0] -= fx; + f[j][1] -= fy; + f[j][2] -= fz; + + if (eflag) evdwl = pair_eval[0]; + + if (evflag) { + ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fx, fy, fz, delx, dely, delz); + + // Centroid Stress + if (vflag_either && cvflag_atom) { + double v[6]; + + v[0] = delx * fx; + v[1] = dely * fy; + v[2] = delz * fz; + v[3] = delx * fy; + v[4] = delx * fz; + v[5] = dely * fz; + + cvatom[i][0] += 0.5 * v[0]; + cvatom[i][1] += 0.5 * v[1]; + cvatom[i][2] += 0.5 * v[2]; + cvatom[i][3] += 0.5 * v[3]; + cvatom[i][4] += 0.5 * v[4]; + cvatom[i][5] += 0.5 * v[5]; + cvatom[i][6] += 0.5 * v[3]; + cvatom[i][7] += 0.5 * v[4]; + cvatom[i][8] += 0.5 * v[5]; + + cvatom[j][0] += 0.5 * v[0]; + cvatom[j][1] += 0.5 * v[1]; + cvatom[j][2] += 0.5 * v[2]; + cvatom[j][3] += 0.5 * v[3]; + cvatom[j][4] += 0.5 * v[4]; + cvatom[j][5] += 0.5 * v[5]; + cvatom[j][6] += 0.5 * v[3]; + cvatom[j][7] += 0.5 * v[4]; + cvatom[j][8] += 0.5 * v[5]; + } + } + } + } + + // 3-body interaction + // jth atom + jnum = numshort - 1; + for (jj = 0; jj < jnum; jj++) { + fij[0] = fji[0] = 0; + fij[1] = fji[1] = 0; + fij[2] = fji[2] = 0; + j = neighshort[jj]; + jtype = type[j]; + del_rji[0] = x[j][0] - xtmp; + del_rji[1] = x[j][1] - ytmp; + del_rji[2] = x[j][2] - ztmp; + rij = + sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); + + // kth atom + for (kk = jj + 1; kk < numshort; kk++) { + + fik[0] = fki[0] = 0; + fik[1] = fki[1] = 0; + fik[2] = fki[2] = 0; + + fjk[0] = fkj[0] = 0; + fjk[1] = fkj[1] = 0; + fjk[2] = fkj[2] = 0; + + k = neighshort[kk]; + ktype = type[k]; + del_rki[0] = x[k][0] - xtmp; + del_rki[1] = x[k][1] - ytmp; + del_rki[2] = x[k][2] - ztmp; + rik = sqrt( + ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); + + if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { + + del_rkj[0] = x[k][0] - x[j][0]; + del_rkj[1] = x[k][1] - x[j][1]; + del_rkj[2] = x[k][2] - x[j][2]; + rjk = sqrt( + ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); + + if (rjk >= min_cut_3b[itype][jtype][ktype][0]){ + double *triangle_eval = UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + + fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); + fji[0] = -fij[0]; + fik[0] = *(triangle_eval + 2) * (del_rki[0] / rik); + fki[0] = -fik[0]; + fjk[0] = *(triangle_eval + 3) * (del_rkj[0] / rjk); + fkj[0] = -fjk[0]; + + fij[1] = *(triangle_eval + 1) * (del_rji[1] / rij); + fji[1] = -fij[1]; + fik[1] = *(triangle_eval + 2) * (del_rki[1] / rik); + fki[1] = -fik[1]; + fjk[1] = *(triangle_eval + 3) * (del_rkj[1] / rjk); + fkj[1] = -fjk[1]; + + fij[2] = *(triangle_eval + 1) * (del_rji[2] / rij); + fji[2] = -fij[2]; + fik[2] = *(triangle_eval + 2) * (del_rki[2] / rik); + fki[2] = -fik[2]; + fjk[2] = *(triangle_eval + 3) * (del_rkj[2] / rjk); + fkj[2] = -fjk[2]; + + Fi[0] = fij[0] + fik[0]; + Fi[1] = fij[1] + fik[1]; + Fi[2] = fij[2] + fik[2]; + f[i][0] += Fi[0]; + f[i][1] += Fi[1]; + f[i][2] += Fi[2]; + + Fj[0] = fji[0] + fjk[0]; + Fj[1] = fji[1] + fjk[1]; + Fj[2] = fji[2] + fjk[2]; + f[j][0] += Fj[0]; + f[j][1] += Fj[1]; + f[j][2] += Fj[2]; + + Fk[0] = fki[0] + fkj[0]; + Fk[1] = fki[1] + fkj[1]; + Fk[2] = fki[2] + fkj[2]; + f[k][0] += Fk[0]; + f[k][1] += Fk[1]; + f[k][2] += Fk[2]; + + if (eflag) evdwl = *triangle_eval; + + if (evflag) { ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); + // Centroid stress 3-body term + if (vflag_either && cvflag_atom) { + double ric[3]; + ric[0] = THIRD * (-del_rji[0] - del_rki[0]); + ric[1] = THIRD * (-del_rji[1] - del_rki[1]); + ric[2] = THIRD * (-del_rji[2] - del_rki[2]); + + cvatom[i][0] += ric[0] * Fi[0]; + cvatom[i][1] += ric[1] * Fi[1]; + cvatom[i][2] += ric[2] * Fi[2]; + cvatom[i][3] += ric[0] * Fi[1]; + cvatom[i][4] += ric[0] * Fi[2]; + cvatom[i][5] += ric[1] * Fi[2]; + cvatom[i][6] += ric[1] * Fi[0]; + cvatom[i][7] += ric[2] * Fi[0]; + cvatom[i][8] += ric[2] * Fi[1]; + + double rjc[3]; + rjc[0] = THIRD * (del_rji[0] - del_rkj[0]); + rjc[1] = THIRD * (del_rji[1] - del_rkj[1]); + rjc[2] = THIRD * (del_rji[2] - del_rkj[2]); + + cvatom[j][0] += rjc[0] * Fj[0]; + cvatom[j][1] += rjc[1] * Fj[1]; + cvatom[j][2] += rjc[2] * Fj[2]; + cvatom[j][3] += rjc[0] * Fj[1]; + cvatom[j][4] += rjc[0] * Fj[2]; + cvatom[j][5] += rjc[1] * Fj[2]; + cvatom[j][6] += rjc[1] * Fj[0]; + cvatom[j][7] += rjc[2] * Fj[0]; + cvatom[j][8] += rjc[2] * Fj[1]; + + double rkc[3]; + rkc[0] = THIRD * (del_rki[0] + del_rkj[0]); + rkc[1] = THIRD * (del_rki[1] + del_rkj[1]); + rkc[2] = THIRD * (del_rki[2] + del_rkj[2]); + + cvatom[k][0] += rkc[0] * Fk[0]; + cvatom[k][1] += rkc[1] * Fk[1]; + cvatom[k][2] += rkc[2] * Fk[2]; + cvatom[k][3] += rkc[0] * Fk[1]; + cvatom[k][4] += rkc[0] * Fk[2]; + cvatom[k][5] += rkc[1] * Fk[2]; + cvatom[k][6] += rkc[1] * Fk[0]; + cvatom[k][7] += rkc[2] * Fk[0]; + cvatom[k][8] += rkc[2] * Fk[1]; + } + } + } + } + } + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double value = 0.0; + double r = sqrt(rsq); + + if (r < cut[itype][jtype]) { + double *pair_eval = UFBS2b[itype][jtype].eval(r); + value = pair_eval[0]; + fforce = factor_lj * pair_eval[1]; + } + + return factor_lj * value; +} + +double PairUF3::memory_usage() +{ + double bytes = Pair::memory_usage(); + + bytes = 0; + + bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, + //n2body_pot_files, n3body_pot_files, + //tot_pot_files; + + bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, + //coeff_matrix_dim2, coeff_matrix_dim3, + //coeff_matrix_elements_len + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + (num_of_elements+1)*sizeof(double); //***setflag_3b + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + (num_of_elements+1)*sizeof(double); //***cut_3b + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut_3b_list + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + (num_of_elements+1)*3*sizeof(double); //min_cut_3b + + for (int i=1; i < num_of_elements+1; i++){ + for (int j=i; j < num_of_elements+1; j++){ + bytes += (double)2*n2b_knot[i][j].size()*sizeof(double); //n2b_knot + bytes += (double)2*n2b_coeff[i][j].size()*sizeof(double); //n2b_coeff + } + if (pot_3b){ + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + bytes += (double)2*n3b_knot_matrix[i][j][k][0].size()*sizeof(double); + bytes += (double)2*n3b_knot_matrix[i][j][k][1].size()*sizeof(double); + bytes += (double)2*n3b_knot_matrix[i][j][k][2].size()*sizeof(double); + + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + + for (int l=0; l < n3b_coeff_matrix[key].size(); l++){ + for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++){ + bytes += (double)2*n3b_coeff_matrix[key][l][m].size()*sizeof(double); + //key = ijk + //key = ikj + } + } + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++){ + bytes += (double)2*UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] + } + if (pot_3b) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + bytes += (double)2*UFBS3b[i][j][k].memory_usage(); + } + } + } + } + + bytes += (double)(maxshort+1)*sizeof(int); //neighshort, maxshort + + return bytes; +} + diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h new file mode 100644 index 0000000000..54f0e7e2e4 --- /dev/null +++ b/src/ML-UF3/pair_uf3.h @@ -0,0 +1,88 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire(U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(uf3,PairUF3); +// clang-format on +#else + +#ifndef LMP_PAIR_UF3_H +#define LMP_PAIR_UF3_H + +#include "uf3_pair_bspline.h" +#include "uf3_triplet_bspline.h" + +#include "pair.h" + +#include +namespace LAMMPS_NS { + +class PairUF3 : public Pair { + public: + PairUF3(class LAMMPS *); + ~PairUF3() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + void init_list(int, class NeighList *) override; // needed for ptr to full neigh list + double init_one(int, int) override; // needed for cutoff radius for neighbour list + double single(int, int, int, int, double, double, double, double &) override; + + double memory_usage() override; + + protected: + void uf3_read_pot_file(char *potf_name); + void uf3_read_pot_file(int i, int j, char *potf_name); + void uf3_read_pot_file(int i, int j, int k, char *potf_name); + int num_of_elements, nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; + int bsplines_created; + int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; + bool pot_3b; + int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; + double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; + virtual void allocate(); + void create_bsplines(); + std::vector>> n2b_knot, n2b_coeff; + std::vector>>>> n3b_knot_matrix; + std::unordered_map>>> n3b_coeff_matrix; + std::vector> UFBS2b; + std::vector>> UFBS3b; + int *neighshort, maxshort; // short neighbor list array for 3body interaction +}; + +} // namespace LAMMPS_NS + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp new file mode 100644 index 0000000000..8ae1991ce2 --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -0,0 +1,88 @@ +#include "uf3_bspline_basis2.h" + +#include "utils.h" +#include + +using namespace LAMMPS_NS; + +// Constructor +// Initializes coefficients and knots +// Requires [knots] to have length 4 +uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient) +{ + lmp = ulmp; + + double c0, c1, c2; + + c0 = coefficient * + (pow(knots[0], 2) / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c1 = coefficient * + (-2 * knots[0] / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c2 = coefficient * + (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + c0 = coefficient * + (-knots[1] * knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + knots[0] * knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + c1 = coefficient * + (knots[1] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[0] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + c2 = coefficient * + (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + c0 = coefficient * + (pow(knots[3], 2) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + c1 = coefficient * + (-2 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + c2 = coefficient * + (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); +} + +uf3_bspline_basis2::~uf3_bspline_basis2() {} + +// Evaluate outer-left part of spline +double uf3_bspline_basis2::eval0(double rsq, double r) +{ + return rsq * constants[2] + r * constants[1] + constants[0]; +} + +// Evaluate center-left part of spline +double uf3_bspline_basis2::eval1(double rsq, double r) +{ + return rsq * constants[5] + r * constants[4] + constants[3]; +} + +// Evaluate center-right part of spline +double uf3_bspline_basis2::eval2(double rsq, double r) +{ + return rsq * constants[8] + r * constants[7] + constants[6]; +} + +double uf3_bspline_basis2::memory_usage() +{ + double bytes = 0; + + bytes += (double)constants.size()*sizeof(double); + + return bytes; +} diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h new file mode 100644 index 0000000000..8551b097b1 --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -0,0 +1,32 @@ +//De Boor's algorithm @ +//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html +//For values outside the domain, +//extrapoltaes the left(right) hand side piece of the curve +//Only works for bspline degree upto 3 becuase of definiation of P +// +#include "pointers.h" + +#include + +#ifndef UF3_BSPLINE_BASIS2_H +#define UF3_BSPLINE_BASIS2_H + +namespace LAMMPS_NS { + +class uf3_bspline_basis2 { + private: + LAMMPS *lmp; + std::vector constants; + + public: + uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient); + ~uf3_bspline_basis2(); + double eval0(double, double); + double eval1(double, double); + double eval2(double, double); + + double memory_usage(); +}; + +} // namespace LAMMPS_NS +#endif diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp new file mode 100644 index 0000000000..f66ac0d1dc --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -0,0 +1,324 @@ +#include "uf3_bspline_basis3.h" + +#include "utils.h" +#include + +using namespace LAMMPS_NS; + +// Constructor +// Initializes coefficients and knots +// [knots] needs to have length 4 +uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient) +{ + lmp = ulmp; + + double c0, c1, c2, c3; + + c0 = coefficient * + (-pow(knots[0], 3) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c1 = coefficient * + (3 * pow(knots[0], 2) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c2 = coefficient * + (-3 * knots[0] / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c3 = coefficient * + (1 / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); + c0 = coefficient * + (pow(knots[1], 2) * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + pow(knots[0], 2) * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + c1 = coefficient * + (-pow(knots[1], 2) / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 2 * knots[1] * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + pow(knots[0], 2) / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 2 * knots[0] * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[0] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + c2 = coefficient * + (2 * knots[1] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + 2 * knots[0] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + c3 = coefficient * + (-1 / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 1 / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 1 / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); + c0 = coefficient * + (-knots[0] * pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] * knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] * pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + c1 = coefficient * + (2 * knots[0] * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[1] * knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 2 * knots[2] * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + + pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + c2 = coefficient * + (-knots[0] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + 2 * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - + 2 * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + c3 = coefficient * + (1 / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + 1 / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 1 / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); + c0 = coefficient * + (pow(knots[4], 3) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + c1 = coefficient * + (-3 * pow(knots[4], 2) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + c2 = coefficient * + (3 * knots[4] / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + c3 = coefficient * + (-1 / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); +} + +uf3_bspline_basis3::~uf3_bspline_basis3() {} + +// Evaluate outer-left part of spline +double uf3_bspline_basis3::eval0(double rth, double rsq, double r) +{ + return rth * constants[3] + rsq * constants[2] + r * constants[1] + constants[0]; +} + +// Evaluate center-left part of spline +double uf3_bspline_basis3::eval1(double rth, double rsq, double r) +{ + return rth * constants[7] + rsq * constants[6] + r * constants[5] + constants[4]; +} + +// Evaluate center-right part of spline +double uf3_bspline_basis3::eval2(double rth, double rsq, double r) +{ + return rth * constants[11] + rsq * constants[10] + r * constants[9] + constants[8]; +} + +// Evaluate outer-right part of spline +double uf3_bspline_basis3::eval3(double rth, double rsq, double r) +{ + return rth * constants[15] + rsq * constants[14] + r * constants[13] + constants[12]; +} + +double uf3_bspline_basis3::memory_usage() +{ + double bytes = 0; + + bytes += (double)constants.size()*sizeof(double); + + return bytes; +} diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h new file mode 100644 index 0000000000..d29d9b08f1 --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -0,0 +1,33 @@ +//De Boor's algorithm @ +//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html +//For values outside the domain, +//extrapoltaes the left(right) hand side piece of the curve +//Only works for bspline degree upto 3 becuase of definiation of P +// +#include "pointers.h" + +#include + +#ifndef UF3_BSPLINE_BASIS3_H +#define UF3_BSPLINE_BASIS3_H + +namespace LAMMPS_NS { + +class uf3_bspline_basis3 { + private: + LAMMPS *lmp; + std::vector constants; + + public: + uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient); + ~uf3_bspline_basis3(); + double eval0(double, double, double); + double eval1(double, double, double); + double eval2(double, double, double); + double eval3(double, double, double); + + double memory_usage(); +}; + +} // namespace LAMMPS_NS +#endif diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp new file mode 100644 index 0000000000..d4c14284f8 --- /dev/null +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -0,0 +1,144 @@ +#include "uf3_pair_bspline.h" + +#include "uf3_bspline_basis2.h" +#include "uf3_bspline_basis3.h" + +#include "utils.h" +#include "error.h" +#include + +using namespace LAMMPS_NS; + +// Dummy constructor +uf3_pair_bspline::uf3_pair_bspline() {} + +// Constructor +// Passing vectors by reference +uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, + const std::vector &ucoeff_vect, + const int &uknot_spacing_type) +{ + lmp = ulmp; + knot_vect = uknot_vect; + coeff_vect = ucoeff_vect; + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing = knot_vect[4]-knot_vect[3]; + get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing = 0; + get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size = uknot_vect.size(); + coeff_vect_size = ucoeff_vect.size(); + + // Initialize B-Spline Basis Functions + for (int i = 0; i < knot_vect.size() - 4; i++) + bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); + + // Initialize Coefficients and Knots for Derivatives + // The last coefficient needs to be droped + for (int i = 0; i < coeff_vect_size - 1; i++) { + double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); + dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); + } + //What we have is a clamped bspline -->i.e value of the bspline curve at the + //knots with multiplicity equal to the degree of bspline is equal to the coefficient + // + //Therefore for the derivative bspline the very first and last knot needs to be droped + //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) + //to 3 (necessary condition for clamped quadratic bspline) + // + //Also if the coeff vector size of decreases by 1 for the derivative bspline + //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 + for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); + + // Initialize B-Spline Derivative Basis Functions + for (int i = 0; i < dnknot_vect.size() - 3; i++) + dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); +} + +uf3_pair_bspline::~uf3_pair_bspline() {} + +int uf3_pair_bspline::get_starting_index_uniform(double r) +{ + return 3+(int)((r-knot_vect[0])/knot_spacing); +} + +int uf3_pair_bspline::get_starting_index_nonuniform(double r) +{ + if (knot_vect.front() <= r && r < knot_vect.back()) { + //Determine the interval for value_rij + for (int i = 3; i < knot_vect_size - 1; ++i) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) { + return i; + } + } + } +} + +double *uf3_pair_bspline::eval(double r) +{ + + // Find knot starting position + + int start_index=(this->*get_starting_index)(r); + /*if (knot_vect.front() <= r && r < knot_vect.back()) { + //Determine the interval for value_rij + for (int i = 3; i < knot_vect_size - 1; ++i) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) { + start_index = i; + break; + } + } + }*/ + + int knot_affect_start = start_index - 3; + + double rsq = r * r; + double rth = rsq * r; + + // Calculate energy + + ret_val[0] = bspline_bases[knot_affect_start + 3].eval0(rth, rsq, r); + ret_val[0] += bspline_bases[knot_affect_start + 2].eval1(rth, rsq, r); + ret_val[0] += bspline_bases[knot_affect_start + 1].eval2(rth, rsq, r); + ret_val[0] += bspline_bases[knot_affect_start].eval3(rth, rsq, r); + + // Calculate force + + ret_val[1] = dnbspline_bases[knot_affect_start + 2].eval0(rsq, r); + ret_val[1] += dnbspline_bases[knot_affect_start + 1].eval1(rsq, r); + ret_val[1] += dnbspline_bases[knot_affect_start].eval2(rsq, r); + + return ret_val; +} + +double uf3_pair_bspline::memory_usage() +{ + double bytes = 0; + + bytes += (double)2*sizeof(int); //knot_vect_size, + //coeff_vect_size + bytes += (double)knot_vect.size()*sizeof(double); //knot_vect + bytes += (double)dnknot_vect.size()*sizeof(double); //dnknot_vect + bytes += (double)coeff_vect.size()*sizeof(double); //coeff_vect + bytes += (double)dncoeff_vect.size()*sizeof(double); //dncoeff_vect + + for (int i = 0; i < knot_vect.size() - 4; i++) + bytes += (double)bspline_bases[i].memory_usage(); //bspline_basis3 + + for (int i = 0; i < dnknot_vect.size() - 3; i++) + bytes += (double)dnbspline_bases[i].memory_usage(); //bspline_basis2 + + bytes += (double)2*sizeof(double); //ret_val + + return bytes; +} diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h new file mode 100644 index 0000000000..aa3f1e8c40 --- /dev/null +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -0,0 +1,55 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +// De Boor's algorithm @ +// https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html +// For values outside the domain, it exhibits undefined behavior. +// Uses fixed B-Spline degree 3. + +#include "pointers.h" + +#include "uf3_bspline_basis2.h" +#include "uf3_bspline_basis3.h" + +#include + +#ifndef UF3_PAIR_BSPLINE_H +#define UF3_PAIR_BSPLINE_H + +namespace LAMMPS_NS { + +class uf3_pair_bspline { + private: + int knot_vect_size, coeff_vect_size; + std::vector knot_vect, dnknot_vect; + std::vector coeff_vect, dncoeff_vect; + std::vector bspline_bases; + std::vector dnbspline_bases; + int get_starting_index_uniform(double), get_starting_index_nonuniform(double); + int (uf3_pair_bspline::*get_starting_index)(double); + //double knot_spacing=0; + LAMMPS *lmp; + + public: + // dummy constructor + uf3_pair_bspline(); + uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, + const std::vector &ucoeff_vect, + const int &uknot_spacing_type); + ~uf3_pair_bspline(); + int knot_spacing_type; + double knot_spacing=0; + double ret_val[2]; + double *eval(double value_rij); + double memory_usage(); +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp new file mode 100644 index 0000000000..6c5a5a19e7 --- /dev/null +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -0,0 +1,347 @@ +#include "uf3_triplet_bspline.h" +#include "error.h" +#include +#include + +using namespace LAMMPS_NS; + +// Dummy constructor +uf3_triplet_bspline::uf3_triplet_bspline(){}; + +// Construct a new 3D B-Spline +uf3_triplet_bspline::uf3_triplet_bspline( + LAMMPS *ulmp, const std::vector> &uknot_matrix, + const std::vector>> &ucoeff_matrix, + const int &uknot_spacing_type) +{ + lmp = ulmp; + knot_matrix = uknot_matrix; + coeff_matrix = ucoeff_matrix; + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; + knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; + knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; + get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing_ij = 0; + knot_spacing_ik = 0; + knot_spacing_jk = 0; + get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size_ij = knot_matrix[2].size(); + knot_vect_size_ik = knot_matrix[1].size(); + knot_vect_size_jk = knot_matrix[0].size(); + + int resolution_ij = knot_vect_size_ij - 4; + int resolution_ik = knot_vect_size_ik - 4; + int resolution_jk = knot_vect_size_jk - 4; + + // Cache Spline Basis Functions + for (int l = 0; l < resolution_ij; l++) { + bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik; l++) { + // Reuse jk Basis if Knots match + if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && + knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && + knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) + bsplines_ik.push_back(bsplines_ij[l]); + else + bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk; l++) { + bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); + } + + // Initialize Coefficients for Derivatives + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { + double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); + dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_jk.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { + double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ik.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size() - 1; i++) { + std::vector> dncoeff_vect2; + double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ij.push_back(dncoeff_vect2); + } + + std::vector> dnknot_matrix; + for (int i = 0; i < knot_matrix.size(); i++) { + std::vector dnknot_vect; + for (int j = 1; j < knot_matrix[0].size() - 1; j++) { + dnknot_vect.push_back(knot_matrix[i][j]); + } + dnknot_matrix.push_back(dnknot_vect); + } + + // Cache Derivative Spline Basis Functions + for (int l = 0; l < resolution_ij - 1; l++) { + dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik - 1; l++) { + // Reuse jk Basis if Knots match + if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && + dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && + dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) + dnbsplines_ik.push_back(dnbsplines_ij[l]); + else + dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk - 1; l++) { + dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); + } +} + +// Destructor +uf3_triplet_bspline::~uf3_triplet_bspline() {} + +// Evaluate 3D B-Spline value +double *uf3_triplet_bspline::eval(double value_rij, double value_rik, double value_rjk) +{ + + // Find starting knots + + //int iknot_ij = starting_knot(knot_matrix[2], knot_vect_size_ij, value_rij) - 3; + //int iknot_ik = starting_knot(knot_matrix[1], knot_vect_size_ik, value_rik) - 3; + //int iknot_jk = starting_knot(knot_matrix[0], knot_vect_size_jk, value_rjk) - 3; + int iknot_ij = (this->*get_starting_index)(knot_matrix[2], knot_vect_size_ij, value_rij,knot_spacing_ij) - 3; + int iknot_ik = (this->*get_starting_index)(knot_matrix[1], knot_vect_size_ik, value_rik,knot_spacing_ik) - 3; + int iknot_jk = (this->*get_starting_index)(knot_matrix[0], knot_vect_size_jk, value_rjk,knot_spacing_jk) - 3; + + double rsq_ij = value_rij * value_rij; + double rsq_ik = value_rik * value_rik; + double rsq_jk = value_rjk * value_rjk; + double rth_ij = rsq_ij * value_rij; + double rth_ik = rsq_ik * value_rik; + double rth_jk = rsq_jk * value_rjk; + + // Calculate energies + + double basis_ij[4]; + basis_ij[0] = bsplines_ij[iknot_ij].eval3(rth_ij, rsq_ij, value_rij); + basis_ij[1] = bsplines_ij[iknot_ij + 1].eval2(rth_ij, rsq_ij, value_rij); + basis_ij[2] = bsplines_ij[iknot_ij + 2].eval1(rth_ij, rsq_ij, value_rij); + basis_ij[3] = bsplines_ij[iknot_ij + 3].eval0(rth_ij, rsq_ij, value_rij); + + double basis_ik[4]; + basis_ik[0] = bsplines_ik[iknot_ik].eval3(rth_ik, rsq_ik, value_rik); + basis_ik[1] = bsplines_ik[iknot_ik + 1].eval2(rth_ik, rsq_ik, value_rik); + basis_ik[2] = bsplines_ik[iknot_ik + 2].eval1(rth_ik, rsq_ik, value_rik); + basis_ik[3] = bsplines_ik[iknot_ik + 3].eval0(rth_ik, rsq_ik, value_rik); + + double basis_jk[4]; + basis_jk[0] = bsplines_jk[iknot_jk].eval3(rth_jk, rsq_jk, value_rjk); + basis_jk[1] = bsplines_jk[iknot_jk + 1].eval2(rth_jk, rsq_jk, value_rjk); + basis_jk[2] = bsplines_jk[iknot_jk + 2].eval1(rth_jk, rsq_jk, value_rjk); + basis_jk[3] = bsplines_jk[iknot_jk + 3].eval0(rth_jk, rsq_jk, value_rjk); + + ret_val[0] = 0; + ret_val[1] = 0; + ret_val[2] = 0; + ret_val[3] = 0; + + for (int i = 0; i < 4; i++) { + const double basis_iji = basis_ij[i]; // prevent repeated access of same memory location + for (int j = 0; j < 4; j++) { + const double factor = basis_iji * basis_ik[j]; // prevent repeated access of same memory location + const double* slice = &coeff_matrix[i + iknot_ij][j + iknot_ik][iknot_jk]; // declare a contigues 1D slice of memory + double tmp[4]; // declare tmp array that holds the 4 tmp values so the can be computed simultaniously in 4 separate registeres. + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + ret_val[0] += factor * sum; // use 1 fused multiply-add (FMA) + } + } + + // Calculate forces + + double dnbasis_ij[4]; + dnbasis_ij[0] = dnbsplines_ij[iknot_ij].eval2(rsq_ij, value_rij); + dnbasis_ij[1] = dnbsplines_ij[iknot_ij + 1].eval1(rsq_ij, value_rij); + dnbasis_ij[2] = dnbsplines_ij[iknot_ij + 2].eval0(rsq_ij, value_rij); + dnbasis_ij[3] = 0; + + double dnbasis_ik[4]; + dnbasis_ik[0] = dnbsplines_ik[iknot_ik].eval2(rsq_ik, value_rik); + dnbasis_ik[1] = dnbsplines_ik[iknot_ik + 1].eval1(rsq_ik, value_rik); + dnbasis_ik[2] = dnbsplines_ik[iknot_ik + 2].eval0(rsq_ik, value_rik); + dnbasis_ik[3] = 0; + + double dnbasis_jk[4]; + dnbasis_jk[0] = dnbsplines_jk[iknot_jk].eval2(rsq_jk, value_rjk); + dnbasis_jk[1] = dnbsplines_jk[iknot_jk + 1].eval1(rsq_jk, value_rjk); + dnbasis_jk[2] = dnbsplines_jk[iknot_jk + 2].eval0(rsq_jk, value_rjk); + dnbasis_jk[3] = 0; + + for (int i = 0; i < 3; i++) { + const double dnbasis_iji = dnbasis_ij[i]; + for (int j = 0; j < 4; j++) { + const double factor = dnbasis_iji * basis_ik[j]; + const double* slice = &dncoeff_matrix_ij[iknot_ij + i][iknot_ik + j][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + ret_val[1] += factor * sum; + } + } + + for (int i = 0; i < 4; i++) { + const double basis_iji = basis_ij[i]; + for (int j = 0; j < 3; j++) { + const double factor = basis_iji * dnbasis_ik[j]; + const double* slice = &dncoeff_matrix_ik[iknot_ij + i][iknot_ik + j][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + ret_val[2] += factor * sum; + } + } + + for (int i = 0; i < 4; i++) { + const double basis_iji = basis_ij[i]; + for (int j = 0; j < 4; j++) { + const double factor = basis_iji * basis_ik[j]; + const double* slice = &dncoeff_matrix_jk[iknot_ij + i][iknot_ik + j][iknot_jk]; + double tmp[3]; + tmp[0] = slice[0] * dnbasis_jk[0]; + tmp[1] = slice[1] * dnbasis_jk[1]; + tmp[2] = slice[2] * dnbasis_jk[2]; + double sum = tmp[0] + tmp[1] + tmp[2]; + ret_val[3] += factor * sum; + } + } + + return ret_val; +} + +// Find starting knot for spline evaluation + +int uf3_triplet_bspline::starting_knot(const std::vector knot_vect, int knot_vect_size, + double r) +{ + if (knot_vect.front() <= r && r < knot_vect.back()) { + for (int i = 3; i < knot_vect_size - 1; i++) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) return i; + } + } + + return 0; +} + +int uf3_triplet_bspline::get_starting_index_uniform(const std::vector knot_vect, int knot_vect_size, + double r, double knot_spacing) +{ + return 3+(int)((r-knot_vect[0])/knot_spacing); +} + +int uf3_triplet_bspline::get_starting_index_nonuniform(const std::vector knot_vect, int knot_vect_size, + double r, double knot_spacing) +{ + if (knot_vect.front() <= r && r < knot_vect.back()) { + //Determine the interval for value_rij + for (int i = 3; i < knot_vect_size - 1; ++i) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) { + return i; + } + } + } +} + +double uf3_triplet_bspline::memory_usage() +{ + double bytes = 0; + + bytes += (double) 3*sizeof(int); //knot_vect_size_ij, + //knot_vect_size_ik, + //knot_vect_size_jk; + + for (int i=0; i + +#ifndef UF3_TRIPLET_BSPLINE_H +#define UF3_TRIPLET_BSPLINE_H + +namespace LAMMPS_NS { +class uf3_triplet_bspline { + private: + LAMMPS *lmp; + int knot_vect_size_ij, knot_vect_size_ik, knot_vect_size_jk; + std::vector>> coeff_matrix, dncoeff_matrix_ij, dncoeff_matrix_ik, + dncoeff_matrix_jk; + std::vector> knot_matrix; + std::vector bsplines_ij, bsplines_ik, bsplines_jk; + std::vector dnbsplines_ij, dnbsplines_ik, dnbsplines_jk; + int get_starting_index_uniform(const std::vector, int, double, double); + int get_starting_index_nonuniform(const std::vector, int, double, double); + int (uf3_triplet_bspline::*get_starting_index)(const std::vector, int, double, double); + //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; + //double _alignvar(, 8) ret_val[4]; // Force memory alignment on 8 byte boundaries + double ret_val[4]; + + int starting_knot(const std::vector, int, double); + + public: + //Dummy Constructor + uf3_triplet_bspline(); + uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, + const std::vector>> &ucoeff_matrix, + const int &uknot_spacing_type); + ~uf3_triplet_bspline(); + int knot_spacing_type; + double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; + double *eval(double value_rij, double value_rik, double value_rjk); + + double memory_usage(); +}; +} // namespace LAMMPS_NS +#endif From 53c6959e52a34fb882954ab2d46a384a6f077db3 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:08:07 -0400 Subject: [PATCH 022/332] Added src files for uf3/kk --- src/KOKKOS/pair_uf3_kokkos.cpp | 1722 ++++++++++++++++++++++++++++++++ src/KOKKOS/pair_uf3_kokkos.h | 199 ++++ 2 files changed, 1921 insertions(+) create mode 100644 src/KOKKOS/pair_uf3_kokkos.cpp create mode 100644 src/KOKKOS/pair_uf3_kokkos.h diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp new file mode 100644 index 0000000000..dbcdd22e3d --- /dev/null +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -0,0 +1,1722 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire (U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#include "pair_uf3_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "kokkos_type.h" +#include "math_const.h" +#include "memory.h" +#include "memory_kokkos.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair_kokkos.h" +#include "text_file_reader.h" +#include +#include +#include + +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +template PairUF3Kokkos::PairUF3Kokkos(LAMMPS *lmp) : PairUF3(lmp) +{ + respa_enable = 0; + + //kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +template PairUF3Kokkos::~PairUF3Kokkos() +{ + if (!copymode) { + memoryKK->destroy_kokkos(k_eatom, eatom); //destory eatom from host, set it to nullptr + //Also set k_eatom to empty View + memoryKK->destroy_kokkos(k_vatom, vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + destroy_3d(k_cut_3b,cut_3b); + destroy_4d(k_min_cut_3b,min_cut_3b); + eatom = NULL; + vatom = NULL; + cvatom = NULL; + } +} + +template +template +void PairUF3Kokkos::destroy_3d(TYPE data, typename TYPE::value_type*** &array) +{ + if (array == nullptr) return; + data = TYPE(); + memory->sfree(array); + array = nullptr; +} + +template +template +void PairUF3Kokkos::destroy_4d(TYPE data, typename TYPE::value_type**** &array) +{ + if (array == nullptr) return; + data = TYPE(); + memory->sfree(array); + array = nullptr; +} + +/* ---------------------------------------------------------------------- + * global settings + * ---------------------------------------------------------------------- */ + +template void PairUF3Kokkos::settings(int narg, char **arg) +{ + PairUF3::settings(narg, arg); + //1. Determines whether the simulation is 2-body or 2 and 3-body + //2. Set nbody_flag, num_of_elements, pot_3b +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ +template void PairUF3Kokkos::coeff(int narg, char **arg) +{ + PairUF3::coeff(narg,arg); + //Also calls allocate internally + //Grows arrays to the right dimensions --> setflag, cutsq, cut, knot_spacing_type_2b, + //n2b_knot, n2b_coeff, UFBS2b, n2b_knot[i], n2b_coeff[i], UFBS2b[i], setflag_3b, + //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, + //UFBS3b, neighshort + // + //Also reads the pot_files_internally + + +/* copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from + //host to device memory + if (pot_3b) { + copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); + } else { + //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? + Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); + } + //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, + //neighshort + + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) + //for it + create_2b_coefficients(); + if (pot_3b) create_3b_coefficients();*/ +} + +template +void PairUF3Kokkos::allocate() +{ + if (!allocated) PairUF3::allocate(); + int n = atom->ntypes; + memory->destroy(cutsq); //Why are we destroying cutsq? cutsq is allocated when + //PairUF3::coeff or PairUF3::allocate is called; in the next step when k_cutsq + //is created cut_3b is set to point to the host array of k_cutsq + //memory->destroy(cut_3b); + + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); //assignment; get the device + //view of k_cutsq and assign it to d_cutsq; in the header file we just + //decleared d_cutsq's type + memoryKK->create_kokkos(k_cut_3b,n+1,n+1,n+1,"threebody:cut"); + memoryKK->create_kokkos(k_min_cut_3b,n+1,n+1,n+1,3,"threebody:cut"); + d_cut_3b = k_cut_3b.template view(); + d_min_cut_3b = k_min_cut_3b.template view(); +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template void PairUF3Kokkos::init_style() +{ + + PairUF3::init_style(); + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same::value && + !std::is_same::value); + request->set_kokkos_device(std::is_same::value); + + request->enable_full(); + request->enable_ghost(); +} + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +template +void PairUF3Kokkos::init_list(int /*id*/, class NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ +template double PairUF3Kokkos::init_one(int i, int j) +{ + double cutone = PairUF3::init_one(i, j); + + if (!coefficients_created) create_coefficients(); + + k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; //Update the k_cutsq's + //host memory + k_cutsq.template modify(); //Record that k_cutsq's host memory has + //been modified + + return cutone; +} + +template void PairUF3Kokkos::create_coefficients() +{ + coefficients_created = 1; + + /*for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //Check for knot_spacing type + //Currently only uniform is supported + if (UFBS2b[i][j].knot_spacing_type != 0) + error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted"); + } + }*/ + + if (pot_3b){ + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + /*if (UFBS3b[i][j][k].knot_spacing_type != 0) + error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted");*/ + k_cut_3b.h_view(i,j,k) = cut_3b[i][j][k]; + + // Notice the order of min_cut_3b[i][j][k] + //In min_cut_3b[i][j][k], + //min_cut_3b[i][j][k][0] is the knot_vector along jk, + //min_cut_3b[i][j][k][1] is the knot_vector along ik, + //min_cut_3b[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + k_min_cut_3b.h_view(i,j,k,0) = min_cut_3b[i][j][k][0]; + k_min_cut_3b.h_view(i,j,k,1) = min_cut_3b[i][j][k][1]; + k_min_cut_3b.h_view(i,j,k,2) = min_cut_3b[i][j][k][2]; + //k_cut_3b.h_view(i,k,j) = cut_3b[i][k][j]; + } + } + } + k_cut_3b.template modify(); + k_min_cut_3b.template modify(); + } + //copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from + //host to device memory + /*if (pot_3b) { + copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); + } else { + //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? + Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); + }*/ + //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, + //neighshort + + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) + //for it + create_2b_coefficients(); + if (pot_3b) create_3b_coefficients(); + +} + +template void PairUF3Kokkos::create_2b_coefficients() +{ + + // Setup interaction pair map + //TODO: Instead of using map2b and map3b use simple indexing + Kokkos::realloc(map2b, num_of_elements + 1, num_of_elements + 1); + auto map2b_view = Kokkos::create_mirror(map2b); + + int interaction_count = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + map2b_view(i, j) = interaction_count; + map2b_view(j, i) = interaction_count++; + } + } + Kokkos::deep_copy(map2b, map2b_view); + + // Count max knots for array size + + int max_knots = 0; + for (int i = 1; i < n2b_knot.size(); i++) + for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size()); + + // Copy coefficients to view + + Kokkos::realloc(d_coefficients_2b, interaction_count, max_knots - 4); + auto d_coefficients_2b_view = Kokkos::create_mirror(d_coefficients_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int k = 0; k < n2b_coeff[i][j].size(); k++) { + d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff[i][j][k]; + } + } + } + Kokkos::deep_copy(d_coefficients_2b, d_coefficients_2b_view); + + // Copy knots from array to view + + Kokkos::realloc(d_n2b_knot, interaction_count, max_knots); + Kokkos::realloc(d_n2b_knot_spacings, interaction_count); + auto d_n2b_knot_view = Kokkos::create_mirror(d_n2b_knot); + auto d_n2b_knot_spacings_view = Kokkos::create_mirror(d_n2b_knot_spacings); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int k = 0; k < n2b_knot[i][j].size(); k++) { + d_n2b_knot_view(map2b_view(i, j), k) = n2b_knot[i][j][k]; + } + d_n2b_knot_spacings_view(map2b_view(i, j)) = UFBS2b[i][j].knot_spacing; + } + } + + Kokkos::deep_copy(d_n2b_knot, d_n2b_knot_view); + Kokkos::deep_copy(d_n2b_knot_spacings, d_n2b_knot_spacings_view); + // Set spline constants + + Kokkos::realloc(constants_2b, interaction_count, max_knots - 4); + auto constants_2b_view = Kokkos::create_mirror(constants_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int l = 0; l < n2b_knot[i][j].size() - 4; l++) { + auto c = get_constants(&n2b_knot[i][j][l], n2b_coeff[i][j][l]); + for (int k = 0; k < 16; k++) + constants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 + : c[k]; + } + } + } + Kokkos::deep_copy(constants_2b, constants_2b_view); + + Kokkos::realloc(dnconstants_2b, interaction_count, max_knots - 5); + auto dnconstants_2b_view = Kokkos::create_mirror(dnconstants_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int l = 0; l < n2b_knot[i][j].size() - 5; l++) { + double dntemp4 = 3 / (n2b_knot[i][j][l + 4] - n2b_knot[i][j][l + 1]); + double coeff = (n2b_coeff[i][j][l + 1] - n2b_coeff[i][j][l]) * dntemp4; + auto c = get_dnconstants(&n2b_knot[i][j][l + 1], coeff); + for (int k = 0; k < 9; k++) + dnconstants_2b_view(map2b_view(i, j), l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + Kokkos::deep_copy(dnconstants_2b, dnconstants_2b_view); +} + +template void PairUF3Kokkos::create_3b_coefficients() +{ + // Init interaction map for 3B + + Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + auto map3b_view = Kokkos::create_mirror(map3b); + + int interaction_count = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + map3b_view(i, j, k) = interaction_count; + interaction_count++; + // map3b_view(i, k, j) = interaction_count++; + } + } + } + Kokkos::deep_copy(map3b, map3b_view); + + // Count max knots for view + + int max_knots = 0; + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + + for (int i = 1; i < n3b_knot_matrix.size(); i++) + for (int j = 1; j < n3b_knot_matrix[i].size(); j++) + for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) + max_knots = + max(max_knots, + max(n3b_knot_matrix[i][j][k][0].size(), + max(n3b_knot_matrix[i][j][k][1].size(), n3b_knot_matrix[i][j][k][2].size()))); + + // Init knot matrix view + + Kokkos::realloc(d_n3b_knot_matrix, interaction_count, 3, max_knots); + Kokkos::realloc(d_n3b_knot_matrix_spacings, interaction_count, 3); + auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix); + auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings); + + for (int i = 1; i < n3b_knot_matrix.size(); i++) + for (int j = 1; j < n3b_knot_matrix[i].size(); j++) + for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) { + for (int m = 0; m < n3b_knot_matrix[i][j][k][0].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = n3b_knot_matrix[i][j][k][0][m]; + for (int m = 0; m < n3b_knot_matrix[i][j][k][1].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = n3b_knot_matrix[i][j][k][1][m]; + for (int m = 0; m < n3b_knot_matrix[i][j][k][2].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knot_matrix[i][j][k][2][m]; + + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = UFBS3b[i][j][k].knot_spacing_ij; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = UFBS3b[i][j][k].knot_spacing_ik; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = UFBS3b[i][j][k].knot_spacing_jk; + } + Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); + Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view); + + // Set knots spacings + + Kokkos::realloc(d_n3b_knot_spacings, interaction_count, 3); + auto d_n3b_knot_spacings_view = Kokkos::create_mirror(d_n3b_knot_spacings); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) = + 1 / (n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) = + 1 / (n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = + 1 / (n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); + } + } + } + Kokkos::deep_copy(d_n3b_knot_spacings, d_n3b_knot_spacings_view); + + // Copy coefficients + + Kokkos::realloc(d_coefficients_3b, interaction_count, max_knots - 4, max_knots - 4, + max_knots - 4); + auto d_coefficients_3b_view = Kokkos::create_mirror(d_coefficients_3b); + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { + d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = n3b_coeff_matrix[key][i][j][k]; + } + } + } + } + } + } + Kokkos::deep_copy(d_coefficients_3b, d_coefficients_3b_view); + // + // Create derivative coefficients + + // TODO: Shrink size + Kokkos::realloc(d_dncoefficients_3b, interaction_count, 3, max_knots - 4, max_knots - 4, + max_knots - 4); + auto d_dncoefficients_3b_view = Kokkos::create_mirror(d_dncoefficients_3b); + + //Notice the order for d_dncoefficients_3b_view(map3b_view(n, m, o), X, i, j, k) + //d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) --> coeff for rjk + //d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) --> coeff for rik + //d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) --> coeff for rij + // + //This is because- + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { + F_FLOAT dntemp4 = + 3 / (n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); + d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = + (n3b_coeff_matrix[key][i][j][k + 1] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + } + } + } + + for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < n3b_coeff_matrix[key][i].size() - 1; j++) { + F_FLOAT dntemp4 = + 3 / (n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); + std::vector dncoeff_vect; + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = + (n3b_coeff_matrix[key][i][j + 1][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + } + } + } + + for (int i = 0; i < n3b_coeff_matrix[key].size() - 1; i++) { + F_FLOAT dntemp4 = + 3 / (n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); + for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = + (n3b_coeff_matrix[key][i + 1][j][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + } + } + } + } + } + } + Kokkos::deep_copy(d_dncoefficients_3b, d_dncoefficients_3b_view); + + // Set spline constants + + Kokkos::realloc(constants_3b, interaction_count, 3, max_knots - 4); + auto constants_3b_view = Kokkos::create_mirror(constants_3b); + + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + for (int l = 0; l < n3b_knot_matrix[n][m][o][2].size() - 4; l++) { + auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 0, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 0; l < n3b_knot_matrix[n][m][o][1].size() - 4; l++) { + auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 1, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 0; l < n3b_knot_matrix[n][m][o][0].size() - 4; l++) { + auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 2, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + } + Kokkos::deep_copy(constants_3b, constants_3b_view); + + Kokkos::realloc(dnconstants_3b, interaction_count, 3, max_knots - 6); + auto dnconstants_3b_view = Kokkos::create_mirror(dnconstants_3b); + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + for (int l = 1; l < n3b_knot_matrix[n][m][o][2].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 1; l < n3b_knot_matrix[n][m][o][1].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 1; l < n3b_knot_matrix[n][m][o][0].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + } + Kokkos::deep_copy(dnconstants_3b, dnconstants_3b_view); +} + +template +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::twobody(const int itype, const int jtype, + const F_FLOAT r, F_FLOAT &evdwl, + F_FLOAT &fpair) const +{ + + // Find knot starting position + int interaction_id = map2b(itype, jtype); + int start_index = 3; + while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++; + //int start_index = 3+(int)((r-d_n2b_knot(interaction_id,0))/d_n2b_knot_spacings(interaction_id)); + + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r; + r_values[2] = r_values[1] * r_values[1]; + + if (EVFLAG) { + r_values[3] = r_values[2] * r_values[1]; + // Calculate energy + evdwl = constants_2b(interaction_id, start_index, 0); + evdwl += r_values[1] * constants_2b(interaction_id, start_index, 1); + evdwl += r_values[2] * constants_2b(interaction_id, start_index, 2); + evdwl += r_values[3] * constants_2b(interaction_id, start_index, 3); + evdwl += constants_2b(interaction_id, start_index - 1, 4); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 1, 5); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 1, 6); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 1, 7); + evdwl += constants_2b(interaction_id, start_index - 2, 8); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 2, 9); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 2, 10); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 2, 11); + evdwl += constants_2b(interaction_id, start_index - 3, 12); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 3, 13); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 3, 14); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 3, 15); + } + + // Calculate force + fpair = dnconstants_2b(interaction_id, start_index - 1, 0); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2); + fpair += dnconstants_2b(interaction_id, start_index - 2, 3); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5); + fpair += dnconstants_2b(interaction_id, start_index - 3, 6); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8); +} + +template +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::threebody( + const int itype, const int jtype, const int ktype, const F_FLOAT value_rij, + const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl, F_FLOAT (&fforce)[3]) const +{ + evdwl = 0; + fforce[0] = 0; + fforce[1] = 0; + fforce[2] = 0; + + F_FLOAT evals[3][4]; + F_FLOAT dnevals[3][4]; + int start_indices[3]; + F_FLOAT r[3] = {value_rij, value_rik, value_rjk}; + int interaction_id = map3b(itype, jtype, ktype); + + auto coefficients = + Kokkos::subview(d_coefficients_3b, interaction_id, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL); + auto dncoefficients = Kokkos::subview(d_dncoefficients_3b, interaction_id, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL); + //Notice the 2-d in d_n3b_knot_matrix + // + //In d_n3b_knot_matrix[i][j][k], + //d_n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //d_n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //d_n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + // + //and r[0] = rij, r[1] = rik and r[2] = rjk + //see n3b_knot_matrix and pair_uf3.cpp for more details + for (int d = 0; d < 3; d++) { + start_indices[d] = 3; + while (r[d] > d_n3b_knot_matrix(interaction_id, 2-d, start_indices[d] + 1)) start_indices[d]++; + //start_indices[d] = 3+(int)((r[d]-d_n3b_knot_matrix(interaction_id, 2-d, 0))/d_n3b_knot_matrix_spacings(interaction_id, 2-d)); + + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r[d]; + r_values[2] = r_values[1] * r_values[1]; + + r_values[3] = r_values[2] * r_values[1]; + + // Calculate energy + evals[d][0] = constants_3b(interaction_id, d, start_indices[d], 0); + evals[d][0] += r_values[1] * constants_3b(interaction_id, d, start_indices[d], 1); + evals[d][0] += r_values[2] * constants_3b(interaction_id, d, start_indices[d], 2); + evals[d][0] += r_values[3] * constants_3b(interaction_id, d, start_indices[d], 3); + evals[d][1] = constants_3b(interaction_id, d, start_indices[d] - 1, 4); + evals[d][1] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 1, 5); + evals[d][1] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 1, 6); + evals[d][1] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 1, 7); + evals[d][2] = constants_3b(interaction_id, d, start_indices[d] - 2, 8); + evals[d][2] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 2, 9); + evals[d][2] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 2, 10); + evals[d][2] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 2, 11); + evals[d][3] = constants_3b(interaction_id, d, start_indices[d] - 3, 12); + evals[d][3] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 3, 13); + evals[d][3] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 3, 14); + evals[d][3] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 3, 15); + + dnevals[d][0] = dnconstants_3b(interaction_id, d, start_indices[d] - 1, 0); + dnevals[d][0] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 1); + dnevals[d][0] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 2); + dnevals[d][1] = dnconstants_3b(interaction_id, d, start_indices[d] - 2, 3); + dnevals[d][1] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 4); + dnevals[d][1] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 5); + dnevals[d][2] = dnconstants_3b(interaction_id, d, start_indices[d] - 3, 6); + dnevals[d][2] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 7); + dnevals[d][2] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 8); + dnevals[d][3] = 0; + } + + if (EVFLAG) { + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 4; k++) { + evdwl += coefficients(start_indices[0] - i, start_indices[1] - j, start_indices[2] - k) * + evals[0][i] * evals[1][j] * evals[2][k]; + } + } + } + } + + for (int i = 0; i < 3; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 4; k++) { + fforce[0] += dncoefficients(0, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + dnevals[0][2 - i] * evals[1][3 - j] * evals[2][3 - k]; + } + } + } + + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 3; j++) { + for (int k = 0; k < 4; k++) { + fforce[1] += dncoefficients(1, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + evals[0][3 - i] * dnevals[1][2 - j] * evals[2][3 - k]; + } + } + } + + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 3; k++) { + fforce[2] += dncoefficients(2, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + evals[0][3 - i] * evals[1][3 - j] * dnevals[2][2 - k]; + } + } + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +/*template void PairUF3Kokkos::init_style() +{ + + PairUF3::init_style(); + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same::value && + !std::is_same::value); + request->set_kokkos_device(std::is_same::value); + + request->enable_full(); + // request->enable_ghost(); +}*/ + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +//template +//void PairUF3Kokkos::init_list(int /*id*/, class NeighList *ptr) +//{ +// list = ptr; +//} + +template void PairUF3Kokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag, vflag, 0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom, eatom); + memoryKK->create_kokkos(k_eatom, eatom, maxeatom, "pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom, vatom); + memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space, datamask_read); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.template view(); + f = atomKK->k_f.template view(); + tag = atomKK->k_tag.template view(); + type = atomKK->k_type.template view(); + nlocal = atom->nlocal; + newton_pair = force->newton_pair; + nall = atom->nlocal + atom->nghost; + k_cutsq.template sync(); //Sync the device memory of k_cutsq with + //the array from the host memory; this updates d_cutsq also + k_cut_3b.template sync(); + k_min_cut_3b.template sync(); + + inum = list->inum; + const int ignum = inum + list->gnum; + NeighListKokkos *k_list = static_cast *>(list); + d_ilist = k_list->d_ilist; + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + + copymode = 1; + + escatter = ScatterEType(d_eatom); + fscatter = ScatterFType(f); + vscatter = ScatterVType(d_vatom); + //cvscatter = ScatterCVType(d_cvatom); + + EV_FLOAT ev; + EV_FLOAT ev_all; + + // build short neighbor list + + int max_neighs = d_neighbors.extent(1); + + if (((int)d_neighbors_short.extent(1) != max_neighs) || + ((int)d_neighbors_short.extent(0) != ignum)) { + d_neighbors_short = Kokkos::View("UF3::neighbors_short", ignum, max_neighs); + } + if (d_numneigh_short.extent(0) != ignum) + d_numneigh_short = Kokkos::View("UF3::numneighs_short", ignum); + Kokkos::parallel_for( + Kokkos::RangePolicy(0, ignum), *this); + + // loop over neighbor list of my atoms + + if (evflag){ + Kokkos::parallel_reduce( + Kokkos::RangePolicy>(0, inum), *this, ev); + } + else{ + Kokkos::parallel_for( + Kokkos::RangePolicy>(0, inum), *this); + } + ev_all += ev; + + Kokkos::Experimental::contribute(d_eatom, escatter); + Kokkos::Experimental::contribute(d_vatom, vscatter); + //Kokkos::Experimental::contribute(d_cvatom, cvscatter); + Kokkos::Experimental::contribute(f, fscatter); + + if (eflag_global) eng_vdwl += ev_all.evdwl; + if (vflag_global) { + virial[0] += ev_all.v[0]; + virial[1] += ev_all.v[1]; + virial[2] += ev_all.v[2]; + virial[3] += ev_all.v[3]; + virial[4] += ev_all.v[4]; + virial[5] += ev_all.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + if (cvflag_atom) { + //k_cvatom.template modify(); + //k_cvatom.template sync(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + copymode = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::operator()(TagPairUF3ComputeShortNeigh, + const int &ii) const +{ + const int i = d_ilist[ii]; + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + + const int jnum = d_numneigh[i]; + int inside = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i, jj); + j &= NEIGHMASK; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx * delx + dely * dely + delz * delz; + + const int itype = type[i]; + const int jtype = type[j]; + + if (rsq <= d_cutsq(itype, jtype)) { + d_neighbors_short(i, inside) = j; + inside++; + } + } + d_numneigh_short(i) = inside; +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, const int &ii, + EV_FLOAT &ev) const +{ + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = vscatter.access(); + auto a_f = fscatter.access(); + auto a_cvatom = cvscatter.access(); + + F_FLOAT del_rji[3], del_rki[3], del_rkj[3], triangle_eval[3]; + F_FLOAT fij[3], fik[3], fjk[3]; + F_FLOAT fji[3], fki[3], fkj[3]; + F_FLOAT Fj[3], Fk[3]; + F_FLOAT evdwl = 0, evdwl3 = 0; + F_FLOAT fpair = 0; + + const int i = d_ilist[ii]; + + const tagint itag = tag[i]; + const int itype = type[i]; + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + + // two-body interactions + + const int jnum = d_numneigh_short[i]; + + F_FLOAT fxtmpi = 0.0; + F_FLOAT fytmpi = 0.0; + F_FLOAT fztmpi = 0.0; + + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors_short(i, jj); + j &= NEIGHMASK; + const tagint jtag = tag[j]; + + const int jtype = type[j]; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx * delx + dely * dely + delz * delz; + + if (rsq >= d_cutsq(itype, jtype)) continue; + + const F_FLOAT rij = sqrt(rsq); + this->template twobody(itype, jtype, rij, evdwl, fpair); + + fpair = -fpair / rij; + + fxtmpi += delx * fpair; + fytmpi += dely * fpair; + fztmpi += delz * fpair; + a_f(j, 0) -= delx * fpair; + a_f(j, 1) -= dely * fpair; + a_f(j, 2) -= delz * fpair; + + if (EVFLAG) { + if (eflag) ev.evdwl += evdwl; + if (vflag_either || eflag_atom) + this->template ev_tally(ev, i, j, evdwl, fpair, delx, dely, delz); + } + } + + // 3-body interaction + // jth atom + const int jnumm1 = jnum - 1; + for (int jj = 0; jj < jnumm1; jj++) { + int j = d_neighbors_short(i, jj); + j &= NEIGHMASK; + const int jtype = type[j]; + del_rji[0] = x(j, 0) - xtmp; + del_rji[1] = x(j, 1) - ytmp; + del_rji[2] = x(j, 2) - ztmp; + F_FLOAT rij = sqrt(del_rji[0] * del_rji[0] + del_rji[1] * del_rji[1] + del_rji[2] * del_rji[2]); + + F_FLOAT fxtmpj = 0.0; + F_FLOAT fytmpj = 0.0; + F_FLOAT fztmpj = 0.0; + + for (int kk = jj + 1; kk < jnum; kk++) { + int k = d_neighbors_short(i, kk); + k &= NEIGHMASK; + const int ktype = type[k]; + + // Notice the order of d_min_cut_3b[i][j][k] + //In d_min_cut_3b[i][j][k], + //d_min_cut_3b[i][j][k][0] is the knot_vector along jk, + //d_min_cut_3b[i][j][k][1] is the knot_vector along ik, + //d_min_cut_3b[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + if (rij < d_min_cut_3b(itype, jtype, ktype, 2)) continue; + if (rij > d_cut_3b(itype, jtype, ktype)) continue; + + del_rki[0] = x(k, 0) - xtmp; + del_rki[1] = x(k, 1) - ytmp; + del_rki[2] = x(k, 2) - ztmp; + F_FLOAT rik = + sqrt(del_rki[0] * del_rki[0] + del_rki[1] * del_rki[1] + del_rki[2] * del_rki[2]); + + if (rik < d_min_cut_3b(itype, jtype, ktype, 1)) continue; + if (rik > d_cut_3b(itype, ktype, jtype)) continue; + + del_rkj[0] = x(k, 0) - x(j, 0); + del_rkj[1] = x(k, 1) - x(j, 1); + del_rkj[2] = x(k, 2) - x(j, 2); + F_FLOAT rjk = + sqrt(del_rkj[0] * del_rkj[0] + del_rkj[1] * del_rkj[1] + del_rkj[2] * del_rkj[2]); + if (rjk < d_min_cut_3b(itype, jtype, ktype, 0)) continue; + this->template threebody(itype, jtype, ktype, rij, rik, rjk, evdwl3, triangle_eval); + + fij[0] = *(triangle_eval + 0) * (del_rji[0] / rij); + fji[0] = -fij[0]; + fik[0] = *(triangle_eval + 1) * (del_rki[0] / rik); + fki[0] = -fik[0]; + fjk[0] = *(triangle_eval + 2) * (del_rkj[0] / rjk); + fkj[0] = -fjk[0]; + + fij[1] = *(triangle_eval + 0) * (del_rji[1] / rij); + fji[1] = -fij[1]; + fik[1] = *(triangle_eval + 1) * (del_rki[1] / rik); + fki[1] = -fik[1]; + fjk[1] = *(triangle_eval + 2) * (del_rkj[1] / rjk); + fkj[1] = -fjk[1]; + + fij[2] = *(triangle_eval + 0) * (del_rji[2] / rij); + fji[2] = -fij[2]; + fik[2] = *(triangle_eval + 1) * (del_rki[2] / rik); + fki[2] = -fik[2]; + fjk[2] = *(triangle_eval + 2) * (del_rkj[2] / rjk); + fkj[2] = -fjk[2]; + + Fj[0] = fji[0] + fjk[0]; + Fj[1] = fji[1] + fjk[1]; + Fj[2] = fji[2] + fjk[2]; + + Fk[0] = fki[0] + fkj[0]; + Fk[1] = fki[1] + fkj[1]; + Fk[2] = fki[2] + fkj[2]; + + fxtmpi += (fij[0] + fik[0]); + fytmpi += (fij[1] + fik[1]); + fztmpi += (fij[2] + fik[2]); + fxtmpj += Fj[0]; + fytmpj += Fj[1]; + fztmpj += Fj[2]; + a_f(k, 0) += Fk[0]; + a_f(k, 1) += Fk[1]; + a_f(k, 2) += Fk[2]; + + if (EVFLAG) { + if (eflag) { ev.evdwl += evdwl3; } + if (vflag_either || eflag_atom) { + this->template ev_tally3(ev, i, j, k, evdwl3, 0.0, Fj, Fk, del_rji, del_rki); + if (cvflag_atom) { + + F_FLOAT ric[3]; + ric[0] = THIRD * (-del_rji[0] - del_rki[0]); + ric[1] = THIRD * (-del_rji[1] - del_rki[1]); + ric[2] = THIRD * (-del_rji[2] - del_rki[2]); + a_cvatom(i, 0) += ric[0] * (-Fj[0] - Fk[0]); + a_cvatom(i, 1) += ric[1] * (-Fj[1] - Fk[1]); + a_cvatom(i, 2) += ric[2] * (-Fj[2] - Fk[2]); + a_cvatom(i, 3) += ric[0] * (-Fj[1] - Fk[1]); + a_cvatom(i, 4) += ric[0] * (-Fj[2] - Fk[2]); + a_cvatom(i, 5) += ric[1] * (-Fj[2] - Fk[2]); + a_cvatom(i, 6) += ric[1] * (-Fj[0] - Fk[0]); + a_cvatom(i, 7) += ric[2] * (-Fj[0] - Fk[0]); + a_cvatom(i, 8) += ric[2] * (-Fj[1] - Fk[1]); + + double rjc[3]; + rjc[0] = THIRD * (del_rji[0] - del_rkj[0]); + rjc[1] = THIRD * (del_rji[1] - del_rkj[1]); + rjc[2] = THIRD * (del_rji[2] - del_rkj[2]); + + a_cvatom(j, 0) += rjc[0] * Fj[0]; + a_cvatom(j, 1) += rjc[1] * Fj[1]; + a_cvatom(j, 2) += rjc[2] * Fj[2]; + a_cvatom(j, 3) += rjc[0] * Fj[1]; + a_cvatom(j, 4) += rjc[0] * Fj[2]; + a_cvatom(j, 5) += rjc[1] * Fj[2]; + a_cvatom(j, 6) += rjc[1] * Fj[0]; + a_cvatom(j, 7) += rjc[2] * Fj[0]; + a_cvatom(j, 8) += rjc[2] * Fj[1]; + + double rkc[3]; + rkc[0] = THIRD * (del_rki[0] + del_rkj[0]); + rkc[1] = THIRD * (del_rki[1] + del_rkj[1]); + rkc[2] = THIRD * (del_rki[2] + del_rkj[2]); + + a_cvatom(k, 0) += rkc[0] * Fk[0]; + a_cvatom(k, 1) += rkc[1] * Fk[1]; + a_cvatom(k, 2) += rkc[2] * Fk[2]; + a_cvatom(k, 3) += rkc[0] * Fk[1]; + a_cvatom(k, 4) += rkc[0] * Fk[2]; + a_cvatom(k, 5) += rkc[1] * Fk[2]; + a_cvatom(k, 6) += rkc[1] * Fk[0]; + a_cvatom(k, 7) += rkc[2] * Fk[0]; + a_cvatom(k, 8) += rkc[2] * Fk[1]; + } + } + } + } + a_f(j, 0) += fxtmpj; + a_f(j, 1) += fytmpj; + a_f(j, 2) += fztmpj; + } + + a_f(i, 0) += fxtmpi; + a_f(i, 1) += fytmpi; + a_f(i, 2) += fztmpi; +} + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, + const int &ii) const +{ + EV_FLOAT ev; + this->template operator()(TagPairUF3ComputeFullA(), ii, ev); +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, + const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely, + const F_FLOAT &delz) const +{ + + // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, + // and neither for Serial + + auto a_eatom = escatter.access(); + auto a_vatom = vscatter.access(); + auto a_cvatom = cvscatter.access(); + + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + a_eatom[i] += epairhalf; + a_eatom[j] += epairhalf; + } + + if (vflag_either) { + const E_FLOAT v0 = delx * delx * fpair; + const E_FLOAT v1 = dely * dely * fpair; + const E_FLOAT v2 = delz * delz * fpair; + const E_FLOAT v3 = delx * dely * fpair; + const E_FLOAT v4 = delx * delz * fpair; + const E_FLOAT v5 = dely * delz * fpair; + + if (vflag_global) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } + + if (vflag_atom) { + a_vatom(i, 0) += 0.5 * v0; + a_vatom(i, 1) += 0.5 * v1; + a_vatom(i, 2) += 0.5 * v2; + a_vatom(i, 3) += 0.5 * v3; + a_vatom(i, 4) += 0.5 * v4; + a_vatom(i, 5) += 0.5 * v5; + + a_vatom(j, 0) += 0.5 * v0; + a_vatom(j, 1) += 0.5 * v1; + a_vatom(j, 2) += 0.5 * v2; + a_vatom(j, 3) += 0.5 * v3; + a_vatom(j, 4) += 0.5 * v4; + a_vatom(j, 5) += 0.5 * v5; + } + + if (cvflag_atom) { + a_cvatom(i, 0) += 0.5 * v0; + a_cvatom(i, 1) += 0.5 * v1; + a_cvatom(i, 2) += 0.5 * v2; + a_cvatom(i, 3) += 0.5 * v3; + a_cvatom(i, 4) += 0.5 * v4; + a_cvatom(i, 5) += 0.5 * v5; + a_cvatom(i, 6) += 0.5 * v3; + a_cvatom(i, 7) += 0.5 * v4; + a_cvatom(i, 8) += 0.5 * v5; + a_cvatom(j, 0) += 0.5 * v0; + a_cvatom(j, 1) += 0.5 * v1; + a_cvatom(j, 2) += 0.5 * v2; + a_cvatom(j, 3) += 0.5 * v3; + a_cvatom(j, 4) += 0.5 * v4; + a_cvatom(j, 5) += 0.5 * v5; + a_cvatom(j, 6) += 0.5 * v3; + a_cvatom(j, 7) += 0.5 * v4; + a_cvatom(j, 8) += 0.5 * v5; + } + } +} + +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into global and per-atom accumulators + called by SW and hbond potentials, newton_pair is always on + virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk + ------------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k, + const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj, + F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const +{ + F_FLOAT epairthird, v[6]; + + // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, + // and neither for Serial + + auto a_eatom = escatter.access(); + auto a_vatom = vscatter.access(); + + if (eflag_atom) { + epairthird = THIRD * (evdwl + ecoul); + a_eatom[i] += epairthird; + a_eatom[j] += epairthird; + a_eatom[k] += epairthird; + } + + if (vflag_either) { + v[0] = drji[0] * fj[0] + drki[0] * fk[0]; + v[1] = drji[1] * fj[1] + drki[1] * fk[1]; + v[2] = drji[2] * fj[2] + drki[2] * fk[2]; + v[3] = drji[0] * fj[1] + drki[0] * fk[1]; + v[4] = drji[0] * fj[2] + drki[0] * fk[2]; + v[5] = drji[1] * fj[2] + drki[1] * fk[2]; + + if (vflag_global) { + ev.v[0] += v[0]; + ev.v[1] += v[1]; + ev.v[2] += v[2]; + ev.v[3] += v[3]; + ev.v[4] += v[4]; + ev.v[5] += v[5]; + } + + if (vflag_atom) { + a_vatom(i, 0) += THIRD * v[0]; + a_vatom(i, 1) += THIRD * v[1]; + a_vatom(i, 2) += THIRD * v[2]; + a_vatom(i, 3) += THIRD * v[3]; + a_vatom(i, 4) += THIRD * v[4]; + a_vatom(i, 5) += THIRD * v[5]; + + a_vatom(j, 0) += THIRD * v[0]; + a_vatom(j, 1) += THIRD * v[1]; + a_vatom(j, 2) += THIRD * v[2]; + a_vatom(j, 3) += THIRD * v[3]; + a_vatom(j, 4) += THIRD * v[4]; + a_vatom(j, 5) += THIRD * v[5]; + + a_vatom(k, 0) += THIRD * v[0]; + a_vatom(k, 1) += THIRD * v[1]; + a_vatom(k, 2) += THIRD * v[2]; + a_vatom(k, 3) += THIRD * v[3]; + a_vatom(k, 4) += THIRD * v[4]; + a_vatom(k, 5) += THIRD * v[5]; + } + } +} + +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into global and per-atom accumulators + called by SW and hbond potentials, newton_pair is always on + virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk + ------------------------------------------------------------------------- */ + +template +template +void PairUF3Kokkos::copy_2d(V &d, T **h, int m, int n) +{ + Kokkos::View tmp("pair::tmp", m, n); //Create tmp view(array) on + //device memory + + //auto h_view = Kokkos::create_mirror_view(tmp); + auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device + //view(array) tmp, as deep_copy is only possible for mirror views + + for (int i = 0; i < m; i++) { + for (int j = 0; j < n; j++) { + h_view(i, j) = h[i][j]; //fill mirror + } + //views with data from normal array 'h' which always lives on host memory + } + + Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device) + + d = tmp; +} + +template +template +void PairUF3Kokkos::copy_3d(V &d, T ***h, int m, int n, int o) +{ + Kokkos::View tmp("pair::tmp", m, n, o); //Create tmp view(array) on + //device memory + + //auto h_view = Kokkos::create_mirror_view(tmp); //create_mirror always copies + //the data. create_mirror_view only copies data if the host cannot access the + //data + auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device + //view(array) tmp, as deep_copy is only possible for mirror views + for (int i = 0; i < m; i++) { + for (int j = 0; j < n; j++) { + for (int k = 0; k < o; k++) { h_view(i, j, k) = h[i][j][k]; } //fill mirror + //views with data from normal array 'h' which always lives on host memory + } + } + + Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device) + + d = tmp; +} + +template +std::vector PairUF3Kokkos::get_constants(double *knots, double coefficient) +{ + + std::vector constants(16); + + constants[0] = coefficient * + (-pow(knots[0], 3) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[1] = coefficient * + (3 * pow(knots[0], 2) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[2] = coefficient * + (-3 * knots[0] / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[3] = coefficient * + (1 / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[4] = coefficient * + (pow(knots[1], 2) * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + pow(knots[0], 2) * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[5] = coefficient * + (-pow(knots[1], 2) / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 2 * knots[1] * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + pow(knots[0], 2) / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 2 * knots[0] * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[0] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[6] = coefficient * + (2 * knots[1] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + 2 * knots[0] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[7] = coefficient * + (-1 / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 1 / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 1 / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[8] = coefficient * + (-knots[0] * pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] * knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] * pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[9] = coefficient * + (2 * knots[0] * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[1] * knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 2 * knots[2] * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + + pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[10] = coefficient * + (-knots[0] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + 2 * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - + 2 * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[11] = coefficient * + (1 / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + 1 / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 1 / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[12] = coefficient * + (pow(knots[4], 3) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants[13] = coefficient * + (-3 * pow(knots[4], 2) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants[14] = coefficient * + (3 * knots[4] / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants[15] = coefficient * + (-1 / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + + return constants; +} + +template +std::vector PairUF3Kokkos::get_dnconstants(double *knots, double coefficient) +{ + std::vector constants(9); + + constants[0] = coefficient * + (pow(knots[0], 2) / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[1] = coefficient * + (-2 * knots[0] / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[2] = coefficient * + (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[3] = coefficient * + (-knots[1] * knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + knots[0] * knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants[4] = coefficient * + (knots[1] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[0] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants[5] = coefficient * + (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants[6] = coefficient * + (pow(knots[3], 2) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + constants[7] = coefficient * + (-2 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + constants[8] = coefficient * + (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + + return constants; +} + +template +double PairUF3Kokkos::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double value = 0.0; + double r = sqrt(rsq); + int interaction_id = map2b(itype, jtype); + int start_index = 3; + while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++; + + if (r < d_cutsq(itype, jtype)) { + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r; + r_values[2] = r_values[1] * r_values[1]; + r_values[3] = r_values[2] * r_values[1]; + + // Calculate energy + value = constants_2b(interaction_id, start_index, 0); + value += r_values[1] * constants_2b(interaction_id, start_index, 1); + value += r_values[2] * constants_2b(interaction_id, start_index, 2); + value += r_values[3] * constants_2b(interaction_id, start_index, 3); + value += constants_2b(interaction_id, start_index - 1, 4); + value += r_values[1] * constants_2b(interaction_id, start_index - 1, 5); + value += r_values[2] * constants_2b(interaction_id, start_index - 1, 6); + value += r_values[3] * constants_2b(interaction_id, start_index - 1, 7); + value += constants_2b(interaction_id, start_index - 2, 8); + value += r_values[1] * constants_2b(interaction_id, start_index - 2, 9); + value += r_values[2] * constants_2b(interaction_id, start_index - 2, 10); + value += r_values[3] * constants_2b(interaction_id, start_index - 2, 11); + value += constants_2b(interaction_id, start_index - 3, 12); + value += r_values[1] * constants_2b(interaction_id, start_index - 3, 13); + value += r_values[2] * constants_2b(interaction_id, start_index - 3, 14); + value += r_values[3] * constants_2b(interaction_id, start_index - 3, 15); + + // Calculate force + fforce = dnconstants_2b(interaction_id, start_index - 1, 0); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2); + fforce += dnconstants_2b(interaction_id, start_index - 2, 3); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5); + fforce += dnconstants_2b(interaction_id, start_index - 3, 6); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8); + } + + return factor_lj * value; +} + +namespace LAMMPS_NS { +template class PairUF3Kokkos; +#ifdef KOKKOS_ENABLE_CUDA +template class PairUF3Kokkos; +#endif +} // namespace LAMMPS_NS diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h new file mode 100644 index 0000000000..193c65d6de --- /dev/null +++ b/src/KOKKOS/pair_uf3_kokkos.h @@ -0,0 +1,199 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire (U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(uf3/kk,PairUF3Kokkos) +PairStyle(uf3/kk/device,PairUF3Kokkos) +// clang-format on +#else + +#ifndef LMP_PAIR_UF3_KOKKOS_H +#define LMP_PAIR_UF3_KOKKOS_H + +#include "kokkos.h" +#include "pair_kokkos.h" +#include "pair_uf3.h" + +template struct TagPairUF3ComputeFullA {}; +struct TagPairUF3ComputeShortNeigh {}; + +namespace LAMMPS_NS { + +template class PairUF3Kokkos : public PairUF3 { + public: + PairUF3Kokkos(class LAMMPS *); + ~PairUF3Kokkos() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void allocate(); + void init_style() override; + void init_list(int, class NeighList *) override; // needed for ptr to full neigh list + double init_one(int, int) override; // needed for cutoff radius for neighbour list + double single(int, int, int, int, double, double, double, double &) override; + + template void copy_2d(V &d, T **h, int m, int n); + template void copy_3d(V &d, T ***h, int m, int n, int o); + + template + KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA, const int &, + EV_FLOAT &) const; + + template + KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA, + const int &) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairUF3ComputeShortNeigh, const int &) const; + + enum { EnabledNeighFlags = FULL }; + enum { COUL_FLAG = 0 }; + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + protected: + typename AT::tdual_ffloat_2d k_cutsq;//Create a DualView, defination of tdual_ffloat_2d in kokkos_type.h + typename AT::t_ffloat_2d d_cutsq; //t_ffloat_2d = t_dev ==> Creates a new View d_cutsq + //the type of d_cutsq is decided by the Device(not host) type for the DualView k_cutsq + //Meaning the memory location of d_cutsq is the same as the Device(not host) memory location of + //k_cutsq + typedef Kokkos::DualView tdual_ffloat_3d; + typedef Kokkos::DualView tdual_ffloat_4d; + tdual_ffloat_3d k_cut_3b; + tdual_ffloat_4d k_min_cut_3b; + typename tdual_ffloat_3d::t_dev d_cut_3b; + typename tdual_ffloat_4d::t_dev d_min_cut_3b; + template void destroy_3d(TYPE data, typename TYPE::value_type*** &array); + template void destroy_4d(TYPE data, typename TYPE::value_type**** &array); + Kokkos::View /*d_cutsq,*/ d_cut_3b_list; + //Kokkos::View d_cut_3b; + + Kokkos::View d_coefficients_2b; + Kokkos::View d_dncoefficients_2b; + Kokkos::View d_n2b_knot; + Kokkos::View d_n2b_knot_spacings; + Kokkos::View map2b; + Kokkos::View constants; + Kokkos::View dnconstants; + Kokkos::View d_n3b_knot_matrix; + Kokkos::View d_coefficients_3b; + Kokkos::View d_dncoefficients_3b; + Kokkos::View d_n3b_knot_spacings; + Kokkos::View d_n3b_knot_matrix_spacings; + Kokkos::View map3b; + + Kokkos::View constants_2b; + Kokkos::View dnconstants_2b; + Kokkos::View constants_3b; + Kokkos::View dnconstants_3b; + + std::vector get_constants(double *knots, double coefficient); + std::vector get_dnconstants(double *knots, double coefficient); + + int coefficients_created = 0; + void create_coefficients(); + void create_3b_coefficients(); + void create_2b_coefficients(); + std::vector get_coefficients(const double *knots, const double coefficient) const; + std::vector get_dncoefficients(const double *knots, const double coefficient) const; + + template + void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl, + F_FLOAT &fpair) const; + template + void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij, + const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3, + F_FLOAT (&fforce)[3]) const; + + template + KOKKOS_INLINE_FUNCTION void + ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, + const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; + + template + KOKKOS_INLINE_FUNCTION void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k, + const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj, + F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_tagint_1d tag; + typename AT::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + using ScatterFType = Kokkos::Experimental::ScatterView; + ScatterFType fscatter; + using ScatterVType = Kokkos::Experimental::ScatterView; + ScatterVType vscatter; + using ScatterCVType = Kokkos::Experimental::ScatterView; + ScatterCVType cvscatter; + using ScatterEType = Kokkos::Experimental::ScatterView; + ScatterEType escatter; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + int neighflag, newton_pair; + int nlocal, nall, eflag, vflag; + + int inum; + Kokkos::View d_neighbors_short; + Kokkos::View d_numneigh_short; + + friend void pair_virial_fdotr_compute(PairUF3Kokkos *); +}; + +KOKKOS_INLINE_FUNCTION int min(int i, int j) +{ + return i < j ? i : j; +} +KOKKOS_INLINE_FUNCTION int max(int i, int j) +{ + return i > j ? i : j; +} + +} // namespace LAMMPS_NS + +#endif +#endif + + /* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ From 9a23ddf88aae911f03bb061d77fd3f3cd8864350 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:08:51 -0400 Subject: [PATCH 023/332] Added ml-uf3 to cmake and make files --- cmake/CMakeLists.txt | 1 + src/Makefile | 1 + 2 files changed, 2 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f87c92396f..def26bdfed 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -285,6 +285,7 @@ set(STANDARD_PACKAGES ML-RANN ML-SNAP ML-POD + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/src/Makefile b/src/Makefile index b9f1bcbdef..33d7012cae 100644 --- a/src/Makefile +++ b/src/Makefile @@ -104,6 +104,7 @@ PACKAGE = \ ml-quip \ ml-rann \ ml-snap \ + ml-uf3 \ mofff \ molfile \ netcdf \ From 923e251540a795a20e12cd63e6a91dbdc3f24082 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:10:01 -0400 Subject: [PATCH 024/332] Added documentation for ml-uf3 --- doc/src/pair_style.rst | 1 + doc/src/pair_uf3.rst | 186 +++++++++++++++++++++++++++++++++++++++++ 2 files changed, 187 insertions(+) create mode 100644 doc/src/pair_uf3.rst diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 53bf269e1c..670ba3e6ec 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -381,6 +381,7 @@ accelerated styles exist. * :doc:`tracker ` - monitor information about pairwise interactions * :doc:`tri/lj ` - LJ potential between triangles * :doc:`ufm ` - +* :doc:`uf3 ` - UF3 machine-learning potential * :doc:`vashishta ` - Vashishta 2-body and 3-body potential * :doc:`vashishta/table ` - * :doc:`wf/cut ` - Wang-Frenkel Potential for short-ranged interactions diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst new file mode 100644 index 0000000000..2a6548dee9 --- /dev/null +++ b/doc/src/pair_uf3.rst @@ -0,0 +1,186 @@ +.. index:: pair_style uf3 +.. index:: pair_style uf3/kk + +pair_style uf3 command +====================== + +Accelerator Variants: *uf3/kk* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style BodyFlag NumAtomType + +* style = *uf3* or *uf3/kk* + + .. parsed-literal:: + + BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values- 2 or 3 + NumAtomType = Number of atoms types in the simulation + + + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style uf3 3 1 + pair_coeff 1 1 Nb_Nb + pair_coeff 3b 1 1 1 Nb_Nb_Nb + + pair_style uf3 2 2 + pair_coeff 1 1 Nb_Nb + pair_coeff 1 2 Nb_Sn + pair_coeff 2 2 Sn_Sn + + pair_style uf3 3 2 + pair_coeff 1 1 Nb_Nb + pair_coeff 1 2 Nb_Sn + pair_coeff 2 2 Sn_Sn + pair_style 3b 1 1 1 Nb_Nb_Nb + pair_style 3b 1 1 2 Nb_Nb_Sn + pair_style 3b 1 2 2 Nb_Sn_Sn + pair_style 3b 2 1 1 Sn_Nb_Nb + pair_style 3b 2 1 2 Sn_Nb_Sn + pair_style 3b 2 2 2 Sn_Sn_Sn + +Description +""""""""""" + +The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potential, a machine-learning interatomic potential. In UF3, the total energy of the system is defined via two- and three-body interactions: + +.. math:: + + E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) + + V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) + + V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^N_l \sum_{m=0}^N_m \sum_{n=0}^N_n c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) + +where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the two- and three-body interactions, respectively. For the two-body the summation is over all neighbours J and for the three-body the summation is over all neighbors J and K of atom I within a cutoff distance determined from the potential files. :math:`B_n(r_{ij})` are the cubic bspline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. + +The UF3 LAMMPS potential files are provided using multiple pair_coeff commands. A single UF3 LAMMPS potential file contains information about one particular interaction only. + +.. note:: + + Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for which the specified potential file should be used for is not determined from the potential file, but is rather determined from the user provided atom type numbers after pair_coeff. + +As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B'), the pair_coeff command will be- + +.. code-block:: LAMMPS + + pair_style uf3 3 2 + pair_coeff 1 1 A_A + pair_coeff 1 2 A_B + pair_coeff 2 2 B_B + pair_coeff 3b 1 1 1 A_A_A + pair_coeff 3b 1 1 2 A_A_B + pair_coeff 3b 1 2 2 A_B_B + pair_coeff 3b 2 1 1 B_A_A + pair_coeff 3b 2 1 2 B_A_B + pair_coeff 3b 2 2 2 B_B_B + +If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here `_) for generating the UF3 LAMMPS potential files from the UF3 JSON potentials. + +LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- + +.. code-block:: LAMMPS + + pair_style uf3 3 2 + pair_coeff * * A_A + pair_coeff 3b 1 * * A_A_A + pair_coeff 3b 2 * * B_B_B + +The file A_A will be used for 2-body interaction between atom types 1-1, 1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types 1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file for all types of interactions is **not** the recommended way of using :code:`pair_style uf3` and will often lead to **incorrect results**. + + +UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should start with :code:`#UF3 POT` and end with :code:`#` characters. Following shows the format of a generic 2-body UF3 LAMMPS potential file- + +.. code-block:: LAMMPS + + #UF3 POT + 2B LEADING_TRIM TRAILING_TRIM + Rij_CUTOFF NUM_OF_KNOTS + BSPLINE_KNOTS + NUM_OF_COEFF + COEFF + # + +The second line indicates whether the potential file contains data for 2-body (:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by :code:`LEADING_TRIM` and :code:`TRAILING_TRIM` number on the same line. The current implementation is only tested for :code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. If other values are used LAMMPS is terminated after issuing an error message. The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described by the potential file. :code:`NUM_OF_KNOTS` is the number of knots (or the length of the knot vector) present on the very next line. The :code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. :code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated. + +The format of a generic 3-body UF3 LAMMPS potential file is as follow- + +.. code-block:: LAMMPS + + #UF3 POT + 3B LEADING_TRIM TRAILING_TRIM + Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ + BSPLINE_KNOTS_FOR_JK + BSPLINE_KNOTS_FOR_IK + BSPLINE_KNOTS_FOR_IJ + SHAPE_OF_COEFF_MATRIX[I][J][K] + COEFF_MATRIX[0][0][K] + COEFF_MATRIX[0][1][K] + COEFF_MATRIX[0][2][K] + . + . + . + COEFF_MATRIX[1][0][K] + COEFF_MATRIX[1][1][K] + COEFF_MATRIX[1][2][K] + . + . + . + # + +Similar to the 2-body potential file, the third line sets the cutoffs and length of the knots. The cutoff distance between atom-type I and J is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between J and K is :code:`Rjk_CUTOFF`. + +.. note:: + + The current implementation only works for UF3 potentials with cutoff distances for 3-body interactions that follows :code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation. + +The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and :code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in increasing order for atoms J and K, I and K, and atoms I and J respectively. The number of knots is defined by the :code:`NUM_OF_KNOTS_*` characters in the previous line. +The shape of the coefficient matrix is defined on the :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of the coefficient matrix, one per line, as shown above. For example, if the coefficient matrix has the shape of 8x8x13, then :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed by 64 (8x8) lines each containing 13 coefficients seperated by space. + + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as described above from values in the potential file. + +This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. + +This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the *inner*, *middle*, *outer* keywords. + +The single() function of 'uf3' pair style only return the 2-body interaction energy. + +Restrictions +"""""""""""" + +The 'uf3' pair style is part of the ML-UF3 package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. + +This pair style requires the :doc:`newton ` setting to be "on". + +The UF3 LAMMPS potential files provided with LAMMPS (see the potentials directory) are parameterized for metal :doc:`units `. + + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +Default +""""""" + +none + +---------- + +.. _Xie23: + +**(Xie23)** Xie, S.R., Rupp, M. & Hennig, R.G. Ultra-fast interpretable machine-learning potentials. npj Comput Mater 9, 162 (2023). https://doi.org/10.1038/s41524-023-01092-7 From a720d0dc6785cbc02ac466620945ec26d82cbbf0 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:10:31 -0400 Subject: [PATCH 025/332] Added ml-uf3 potential files --- potentials/A_A.uf3_pot | 7 +++ potentials/A_A_A.uf3_pot | 129 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 136 insertions(+) create mode 100644 potentials/A_A.uf3_pot create mode 100644 potentials/A_A_A.uf3_pot diff --git a/potentials/A_A.uf3_pot b/potentials/A_A.uf3_pot new file mode 100644 index 0000000000..a50b48bae9 --- /dev/null +++ b/potentials/A_A.uf3_pot @@ -0,0 +1,7 @@ +#UF3 POT +2B 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# diff --git a/potentials/A_A_A.uf3_pot b/potentials/A_A_A.uf3_pot new file mode 100644 index 0000000000..18f79c3b8a --- /dev/null +++ b/potentials/A_A_A.uf3_pot @@ -0,0 +1,129 @@ +#UF3 POT +3B 0 3 nk +8.0 4.0 4.0 23 15 15 +0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +11 11 19 +-1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +9.36844864368356e-06 1.9223644807676324e-05 1.9979026246524356e-05 3.627062812549574e-05 9.775578281629195e-06 -5.894357549683858e-06 6.470814473155067e-07 2.31805322174729e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00013804169495254125 0.0012238504051117233 0.01461439973735456 0.010197731078827295 0.009003775355755566 0.030381456320656558 0.024785731678029766 0.004637019267552505 -0.005938106654005813 -0.002605150959220643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 +-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 +-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.003917873880791907 -0.0007874629498581528 -2.4595030318112164e-05 -2.8508297646329816e-06 1.8504666071760445e-07 0.0001190800388356091 0.0035373487148805376 0.00037674157183609377 0.0012087894330956167 0.0009651695201594091 4.769364472898923e-05 0.0004612591073953361 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 +5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 +4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 +0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0016181071043329578 0.003179470547568356 0.008661622548635572 0.011071785334468471 0.004294892778359652 0.0017845979744737465 0.0034643761195723064 0.015112039067322293 0.022192108732694595 0.008134230944897397 0.0007595380961610584 1.6727218309602107e-05 0.00012823915020345735 0.0001971442066043176 0.0 0.0 0.0 0.0 0.0 +0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 +0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 +6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 +5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 +0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 +0.00018639122271027446 0.0034767153815636618 0.018231622622978436 0.0042988446466234575 0.05300133577632108 0.7250033316881788 0.4935009383219143 0.42606157195551264 1.5039118559972142 1.2303936880370434 0.22548363428435172 -0.30298333788301807 -0.13073656424500055 -0.010403074319359695 0.005059645288601829 0.0015181780063355998 0.0 0.0 0.0 +0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 +-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 +-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 +4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 +0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 +0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 +-0.011510449622067839 -0.0007610595804959427 1.0172131902385016e-05 0.00448473230635448 0.2199020425072735 0.07466247888373397 0.21339517449435372 0.013531084627798973 0.04473458040783101 0.2378714243611067 0.10478901497777 0.37112701147924365 0.27817806337533985 -0.2385293501359752 -0.33578482057600856 -0.004009555340792723 0.0 0.0 0.0 +4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 +-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 +0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 +6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 +-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 +4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 +-0.0008465335016788498 -9.208409992139663e-05 -1.1210629044433908e-05 0.004300763141885697 0.1800503541691201 0.016819879476467067 0.060737350690215776 0.042330087306607714 0.0007006095666399378 0.02251352126872946 0.011185142175963118 -0.02716513333374441 0.00952941322650142 0.02210443704516212 0.07011148238258197 0.057840211345517194 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +# From 5c536c82907fa2ad0b58ce7fbd028206e96c5cce Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:11:05 -0400 Subject: [PATCH 026/332] Added ml-uf3 unittest --- unittest/force-styles/tests/A_A.uf3_pot | 7 + unittest/force-styles/tests/A_A_A.uf3_pot | 129 ++++++++++++++ .../force-styles/tests/manybody-pair-uf3.yaml | 159 ++++++++++++++++++ 3 files changed, 295 insertions(+) create mode 100644 unittest/force-styles/tests/A_A.uf3_pot create mode 100644 unittest/force-styles/tests/A_A_A.uf3_pot create mode 100644 unittest/force-styles/tests/manybody-pair-uf3.yaml diff --git a/unittest/force-styles/tests/A_A.uf3_pot b/unittest/force-styles/tests/A_A.uf3_pot new file mode 100644 index 0000000000..a50b48bae9 --- /dev/null +++ b/unittest/force-styles/tests/A_A.uf3_pot @@ -0,0 +1,7 @@ +#UF3 POT +2B 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# diff --git a/unittest/force-styles/tests/A_A_A.uf3_pot b/unittest/force-styles/tests/A_A_A.uf3_pot new file mode 100644 index 0000000000..18f79c3b8a --- /dev/null +++ b/unittest/force-styles/tests/A_A_A.uf3_pot @@ -0,0 +1,129 @@ +#UF3 POT +3B 0 3 nk +8.0 4.0 4.0 23 15 15 +0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +11 11 19 +-1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +9.36844864368356e-06 1.9223644807676324e-05 1.9979026246524356e-05 3.627062812549574e-05 9.775578281629195e-06 -5.894357549683858e-06 6.470814473155067e-07 2.31805322174729e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00013804169495254125 0.0012238504051117233 0.01461439973735456 0.010197731078827295 0.009003775355755566 0.030381456320656558 0.024785731678029766 0.004637019267552505 -0.005938106654005813 -0.002605150959220643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 +-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 +-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.003917873880791907 -0.0007874629498581528 -2.4595030318112164e-05 -2.8508297646329816e-06 1.8504666071760445e-07 0.0001190800388356091 0.0035373487148805376 0.00037674157183609377 0.0012087894330956167 0.0009651695201594091 4.769364472898923e-05 0.0004612591073953361 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 +5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 +4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 +0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0016181071043329578 0.003179470547568356 0.008661622548635572 0.011071785334468471 0.004294892778359652 0.0017845979744737465 0.0034643761195723064 0.015112039067322293 0.022192108732694595 0.008134230944897397 0.0007595380961610584 1.6727218309602107e-05 0.00012823915020345735 0.0001971442066043176 0.0 0.0 0.0 0.0 0.0 +0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 +0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 +6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 +5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 +0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 +0.00018639122271027446 0.0034767153815636618 0.018231622622978436 0.0042988446466234575 0.05300133577632108 0.7250033316881788 0.4935009383219143 0.42606157195551264 1.5039118559972142 1.2303936880370434 0.22548363428435172 -0.30298333788301807 -0.13073656424500055 -0.010403074319359695 0.005059645288601829 0.0015181780063355998 0.0 0.0 0.0 +0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 +-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 +-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 +4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 +0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 +0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 +-0.011510449622067839 -0.0007610595804959427 1.0172131902385016e-05 0.00448473230635448 0.2199020425072735 0.07466247888373397 0.21339517449435372 0.013531084627798973 0.04473458040783101 0.2378714243611067 0.10478901497777 0.37112701147924365 0.27817806337533985 -0.2385293501359752 -0.33578482057600856 -0.004009555340792723 0.0 0.0 0.0 +4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 +-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 +0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 +6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 +-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 +4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 +-0.0008465335016788498 -9.208409992139663e-05 -1.1210629044433908e-05 0.004300763141885697 0.1800503541691201 0.016819879476467067 0.060737350690215776 0.042330087306607714 0.0007006095666399378 0.02251352126872946 0.011185142175963118 -0.02716513333374441 0.00952941322650142 0.02210443704516212 0.07011148238258197 0.057840211345517194 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +# diff --git a/unittest/force-styles/tests/manybody-pair-uf3.yaml b/unittest/force-styles/tests/manybody-pair-uf3.yaml new file mode 100644 index 0000000000..8ba4a24e44 --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-uf3.yaml @@ -0,0 +1,159 @@ +--- +lammps_version: 24 Mar 2022 +tags: generated +date_generated: Tue Nov 28 14:51:03 2023 +epsilon: 1e-09 +skip_tests: +prerequisites: ! | + pair uf3 +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on + variable newton_bond delete +post_commands: ! "" +input_file: in.manybody +pair_style: uf3 3 8 +pair_coeff: ! | + * * A_A.uf3_pot + 3b * * * A_A_A.uf3_pot +extract: ! "" +natoms: 64 +init_vdwl: -76.14388662099438 +init_coul: 0 +init_stress: ! |2- + 3.1223073343802071e+02 3.1503555484293474e+02 3.2087032195384182e+02 -5.2677023646012433e+00 4.1046361968856566e+01 -2.2705704820012654e-01 +init_forces: ! |2 + 1 -1.0963106297354930e+00 1.9921565797217811e+00 2.0176595423650685e+00 + 2 -2.5744974244934786e+00 8.6065313692841872e-01 -1.3343920771683084e+00 + 3 -7.5762202587571881e-01 -5.1086473746213934e-01 1.7774798100697495e+00 + 4 -1.2651178900120015e+00 2.5481168050091734e+00 1.0332353551246649e+00 + 5 -3.3301075059618213e-02 -8.6936885426915711e-01 -8.0361144939346540e-01 + 6 5.9576544655966956e-02 -5.7569733665007693e-02 -2.5260577270195245e-01 + 7 -7.8223973805485159e-01 -1.5872724248886485e+00 -4.0690678808175756e-01 + 8 1.2837377243355602e-01 6.8616887866365453e-02 3.9279992110159728e-02 + 9 1.3013607224018784e+00 -2.2234802020121042e-01 -2.5820065882172409e+00 + 10 -3.5389541898719123e-01 1.0418734269769769e+00 -6.7534263859128518e-01 + 11 1.5048713773196754e+00 -1.1607474819622305e+00 -4.1343086960946002e-01 + 12 -3.8382036374205457e+00 -1.8953194768009614e+00 -1.5975045274049304e+00 + 13 -5.1243974635480005e-01 2.8005048190722506e+00 -8.5188627697957486e-01 + 14 -4.3260615266171099e-01 1.7104546503175775e+00 4.8896255947620082e-01 + 15 -2.1729171109783061e+00 1.9610148525080886e+00 -1.7550881080125238e+00 + 16 1.3063694982664014e+00 4.0801741093678640e-01 3.3816303090167859e+00 + 17 1.0103076935514768e+00 1.3062727533124225e+00 -3.0591856171743643e+00 + 18 6.6364797168941592e-01 1.3269858177825717e+00 1.0859880651465830e+00 + 19 -4.3237772669504843e-01 1.5179601478654310e+00 -8.9399081937433889e-01 + 20 -4.1109776137187977e+00 4.8942123015814726e-01 3.0324705210921541e-02 + 21 1.0443613152888414e+00 -2.7611218991110009e-01 -3.2334333893456133e+00 + 22 -3.8840635954358733e+00 1.8543888965122868e+00 -2.7044170995178298e+00 + 23 6.4824470795616951e-01 1.1930964693491897e+00 2.3472683895454201e+00 + 24 5.6518885203578750e-01 8.9024666222906623e-01 9.9558410495963645e-01 + 25 -2.3884920507811258e-01 -1.2236748552119361e-01 9.6166740424011798e-04 + 26 -9.4060753459907698e-01 -2.9688412181022056e-01 6.7007032584453752e-01 + 27 5.0390685311588923e-01 -5.8477364114704944e-01 1.6320689076693460e+00 + 28 -8.1564347181637331e-01 1.9951358496458818e-01 3.2879220126777038e+00 + 29 -1.6141037582891811e+00 3.7621933923780954e-01 5.6865013193370151e-01 + 30 -1.2051389982059610e+00 6.5471000907223187e-02 4.6548238063076404e-02 + 31 -8.3799333021355227e-01 -4.3387478264068147e-01 -3.4488785440063413e-01 + 32 -1.8712481645378094e+00 3.1431436055998407e-02 1.1920833582466677e+00 + 33 2.1132311819974756e+00 -7.8762333052322075e-01 2.9319369786200289e+00 + 34 -7.4212669325944880e-01 1.5089695276247311e-01 6.4837671979385259e-01 + 35 4.7876606586762549e-01 -5.2894027298845681e-01 6.5312176822087242e-01 + 36 9.4335406181387005e-01 -7.7270400013223828e-01 4.8506498341757304e-01 + 37 -6.9776523536821422e-01 1.5814045923629079e+00 -1.7145687025150753e+00 + 38 8.3390581678419395e-01 -2.3460369438656256e-01 -8.1845978792256724e-01 + 39 7.9082785819764490e-01 -1.4014821253885934e+00 -3.6171284136791626e+00 + 40 1.5528260681499937e+00 -1.9423308463414859e+00 2.7454733155675826e-01 + 41 1.6230449781222470e-01 4.0254440068393893e-01 -1.0728426614941826e+00 + 42 -2.5760797297848943e+00 -2.3727612877133377e+00 -7.3694736943877159e-01 + 43 -1.4658113294445060e-01 -3.7059450064886161e+00 -2.2611910919567893e-01 + 44 2.6125365540590240e+00 -2.0393457867642488e+00 -1.7353429519549574e-01 + 45 9.1508218547652620e-01 3.2090468646350390e-01 -1.3730810235354041e+00 + 46 -1.2861926535120600e+00 -1.8325412123528377e+00 2.7409156132103112e+00 + 47 5.2214882788544981e-01 9.0702150750152088e-02 1.3758849361839385e+00 + 48 8.7060691872545093e-01 1.0333012026994193e+00 -8.8450736609033931e-01 + 49 1.6921455867723978e-01 -3.2865843167979367e+00 -2.3941507623279072e+00 + 50 1.3029435213640246e+00 1.1566980491369294e+00 -7.8373321422495534e-02 + 51 1.7782167191801962e-01 3.5869618077998595e+00 2.1417753790319543e+00 + 52 3.4939214706481048e+00 -2.4127970289820255e+00 4.1443505260596725e+00 + 53 4.5955988135622799e-01 1.4913218496577223e+00 1.3076728090591363e+00 + 54 7.0400726037068106e-01 -9.4898269328552198e-01 -7.0340401843204670e-01 + 55 1.1319661424097816e+00 -2.3442414589969114e+00 -7.7166661047173946e-01 + 56 7.7292681497946214e-01 5.4202239892193216e-01 -1.0429033367200278e+00 + 57 1.1664627895682855e+00 1.9743121270468009e-01 -3.8302192241786348e-01 + 58 1.3342985230821185e+00 -2.6808564460978351e-01 -9.3875599645237040e-01 + 59 2.1547446695381884e+00 2.5922697594917221e-01 5.5883175680123842e-01 + 60 -1.1202730918333845e+00 -4.0836109063032069e+00 -3.1463158656990915e+00 + 61 7.5258775499505959e-01 1.4742795022217277e+00 -2.2056849646259416e-01 + 62 -2.1194607090574338e+00 9.6304617778841872e-01 -5.8648933450219842e-01 + 63 2.2116847362243819e+00 -6.9485816680348522e-01 -1.2888780585377166e+00 + 64 2.0946943533672595e+00 1.7817828615230797e+00 5.2222100516662051e+00 +run_vdwl: -76.1335425447406 +run_coul: 0 +run_stress: ! |2- + 3.1227357278065733e+02 3.1510436259931976e+02 3.2097655273455166e+02 -5.2932374901106582e+00 4.0956468170617640e+01 1.5018802669860862e-01 +run_forces: ! |2 + 1 -1.1136068191144672e+00 1.9868928531451695e+00 2.0284715885889444e+00 + 2 -2.5718148688418596e+00 8.3532761170683545e-01 -1.3404690568364115e+00 + 3 -7.6676194475345183e-01 -5.0716795928532021e-01 1.7997537336742999e+00 + 4 -1.2720923579033645e+00 2.5419855255447907e+00 1.0258862987566395e+00 + 5 -4.3524258688024453e-02 -8.8004954612209696e-01 -7.9382095260610019e-01 + 6 8.9678254474529928e-02 -5.0742940694548030e-02 -2.4348008365156723e-01 + 7 -7.7364435925734953e-01 -1.5558296160053275e+00 -4.2051790182009818e-01 + 8 1.1143851887986839e-01 7.2497057799814191e-02 3.6624183488660304e-02 + 9 1.2839141188983776e+00 -2.4381166390795905e-01 -2.5926851536420066e+00 + 10 -3.6606370803571597e-01 1.0472513106007628e+00 -6.5579353351390024e-01 + 11 1.4796344435746969e+00 -1.1469564140842350e+00 -4.2766370678100751e-01 + 12 -3.8341194520315707e+00 -1.8877013457658414e+00 -1.5901839974079914e+00 + 13 -4.6650968579193675e-01 2.7962961910932282e+00 -8.2237329615475063e-01 + 14 -4.5362402854231521e-01 1.7048830533652388e+00 4.9165017205992945e-01 + 15 -2.1790730324228798e+00 1.9552241266001966e+00 -1.7453842965710837e+00 + 16 1.3028733875052598e+00 4.1039519382071737e-01 3.3783851223727419e+00 + 17 1.0049330607671125e+00 1.3021263787131616e+00 -3.0544446010601831e+00 + 18 6.3052176771903379e-01 1.3324251901771336e+00 1.0977786571785106e+00 + 19 -4.5964705284123741e-01 1.4850585747490403e+00 -8.9955925151919691e-01 + 20 -4.0843338981113764e+00 4.6843741575982639e-01 4.6947857407657889e-03 + 21 1.0581909871649149e+00 -2.9084634536392007e-01 -3.2540160500533157e+00 + 22 -3.8927799316015426e+00 1.8587085622785937e+00 -2.7125312751977178e+00 + 23 6.6350903350923252e-01 1.1973095378961089e+00 2.3524290511459478e+00 + 24 5.7143336751982488e-01 8.7715571174154605e-01 9.9432218349388102e-01 + 25 -2.4703347062300032e-01 -1.2710986429222224e-01 -1.5749033311971992e-02 + 26 -9.3451713960198701e-01 -2.7778133649821901e-01 6.6713867661147919e-01 + 27 4.9808843860149610e-01 -5.8536464204160887e-01 1.6301914265685915e+00 + 28 -8.2771277475903027e-01 2.1570720428840873e-01 3.2880151472957344e+00 + 29 -1.6048620343875755e+00 3.8486480806372897e-01 5.6967398899129529e-01 + 30 -1.1973961350199096e+00 5.1593120685595580e-02 4.1293831832017062e-02 + 31 -8.4115448475027121e-01 -4.4444260925279200e-01 -3.3858426829044269e-01 + 32 -1.8597577591090164e+00 1.2810085646854485e-02 1.1797889462030640e+00 + 33 2.1159519472471811e+00 -7.8729199670032701e-01 2.9290939088097181e+00 + 34 -7.4188497270023746e-01 1.5645497560825464e-01 6.6033973957472436e-01 + 35 4.8203360935099837e-01 -5.2533146218590032e-01 6.5589135580856639e-01 + 36 9.4037223416537397e-01 -7.6094150822319195e-01 4.5734538655438040e-01 + 37 -6.9906373360474205e-01 1.5746536313295925e+00 -1.7263112595330459e+00 + 38 8.5615988284237132e-01 -2.2431722964535125e-01 -8.0332888328255958e-01 + 39 7.8065137836247200e-01 -1.3983715176027893e+00 -3.6344006191116991e+00 + 40 1.5756754145077525e+00 -1.9548680562354619e+00 2.4171639489710248e-01 + 41 1.7946227297557377e-01 4.1626928569421628e-01 -1.0542445180049111e+00 + 42 -2.5855819286639807e+00 -2.3809591696792194e+00 -7.5444018878363772e-01 + 43 -1.5651979567151933e-01 -3.7133196766462597e+00 -2.3417783002479109e-01 + 44 2.6088788324017109e+00 -2.0370826629544276e+00 -1.7748087222007777e-01 + 45 9.0750981150111454e-01 3.1320571808181447e-01 -1.3570279945304848e+00 + 46 -1.2844641842483453e+00 -1.8271514736854049e+00 2.7652384797305016e+00 + 47 5.2355177969578193e-01 9.5756521123463834e-02 1.3725765177085687e+00 + 48 8.7731662768264451e-01 1.0414860079651591e+00 -9.0032888888892382e-01 + 49 1.4644557239036082e-01 -3.3233388609839873e+00 -2.4250592659007468e+00 + 50 1.3159886335597091e+00 1.1534831728413786e+00 -7.9023436269654135e-02 + 51 1.5810961991408728e-01 3.6227053406802825e+00 2.1622129324293375e+00 + 52 3.5238822669377128e+00 -2.4112486219526210e+00 4.1691651240037055e+00 + 53 4.6279178075715538e-01 1.5349821135997805e+00 1.3624008261786760e+00 + 54 7.0473247201702627e-01 -9.3593778743269240e-01 -7.0089892988315006e-01 + 55 1.1161312397801737e+00 -2.3385526086116117e+00 -7.5151515336312336e-01 + 56 7.6996392118239054e-01 5.3225925152027631e-01 -1.0367667800909899e+00 + 57 1.1705705890031866e+00 1.9234764366836088e-01 -3.8394944778612211e-01 + 58 1.3292217712869172e+00 -2.6420177775466325e-01 -9.5699172084102668e-01 + 59 2.1842122534627268e+00 2.6220494593377625e-01 5.4393643560229021e-01 + 60 -1.1457317620961742e+00 -4.1194027577964150e+00 -3.1920012226137322e+00 + 61 7.5501968427331045e-01 1.4824037577796831e+00 -2.0845605296052469e-01 + 62 -2.1181153169676303e+00 9.6226604332888710e-01 -5.7042120154066434e-01 + 63 2.2161829432347631e+00 -7.0548049758710407e-01 -1.3062673143062038e+00 + 64 2.1263589729936818e+00 1.8281740261598369e+00 5.2543331430537403e+00 +... From d55f750dc650e869c0cde744abffb07beec92406 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire <48733363+monk-04@users.noreply.github.com> Date: Mon, 25 Mar 2024 15:17:43 -0400 Subject: [PATCH 027/332] Fixed typos in the UF3 equation --- doc/src/pair_uf3.rst | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 2a6548dee9..c6fea0136c 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -54,11 +54,9 @@ The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potent .. math:: - E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) - - V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) - - V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^N_l \sum_{m=0}^N_m \sum_{n=0}^N_n c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) + E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) \\ + V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) \\ + V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^{N_l} \sum_{m=0}^{N_m} \sum_{n=0}^{N_n} c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the two- and three-body interactions, respectively. For the two-body the summation is over all neighbours J and for the three-body the summation is over all neighbors J and K of atom I within a cutoff distance determined from the potential files. :math:`B_n(r_{ij})` are the cubic bspline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. From de43263e2872e5e1d663ae41703b0a3a6cd6cf96 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 17:18:11 -0400 Subject: [PATCH 028/332] Fixed lammps developer email-id and contributing authors section. Removed some old comments --- src/KOKKOS/pair_uf3_kokkos.cpp | 11 ++++++----- src/KOKKOS/pair_uf3_kokkos.h | 11 ++++++----- src/ML-UF3/pair_uf3.cpp | 11 ++++++----- src/ML-UF3/pair_uf3.h | 11 ++++++----- src/ML-UF3/uf3_bspline_basis2.cpp | 14 ++++++++++++++ src/ML-UF3/uf3_bspline_basis2.h | 19 +++++++++++++------ src/ML-UF3/uf3_bspline_basis3.cpp | 14 ++++++++++++++ src/ML-UF3/uf3_bspline_basis3.h | 20 ++++++++++++++------ src/ML-UF3/uf3_pair_bspline.cpp | 13 +++++++++++++ src/ML-UF3/uf3_pair_bspline.h | 11 ++++------- src/ML-UF3/uf3_triplet_bspline.cpp | 13 +++++++++++++ src/ML-UF3/uf3_triplet_bspline.h | 6 ++++-- 12 files changed, 113 insertions(+), 41 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index dbcdd22e3d..aeab64a536 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire (U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #include "pair_uf3_kokkos.h" diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h index 193c65d6de..aacd074e54 100644 --- a/src/KOKKOS/pair_uf3_kokkos.h +++ b/src/KOKKOS/pair_uf3_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire (U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 4188c51ac0..946c7bbc4a 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire (U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #include "pair_uf3.h" #include "uf3_pair_bspline.h" diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 54f0e7e2e4..eaa16c745c 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire(U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp index 8ae1991ce2..fb345cc10b 100644 --- a/src/ML-UF3/uf3_bspline_basis2.cpp +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -1,3 +1,17 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + #include "uf3_bspline_basis2.h" #include "utils.h" diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h index 8551b097b1..423a366fe0 100644 --- a/src/ML-UF3/uf3_bspline_basis2.h +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -1,9 +1,16 @@ -//De Boor's algorithm @ -//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html -//For values outside the domain, -//extrapoltaes the left(right) hand side piece of the curve -//Only works for bspline degree upto 3 becuase of definiation of P -// +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ #include "pointers.h" #include diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp index f66ac0d1dc..0778ae82a3 100644 --- a/src/ML-UF3/uf3_bspline_basis3.cpp +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -1,3 +1,17 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + #include "uf3_bspline_basis3.h" #include "utils.h" diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h index d29d9b08f1..676c8da453 100644 --- a/src/ML-UF3/uf3_bspline_basis3.h +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -1,9 +1,17 @@ -//De Boor's algorithm @ -//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html -//For values outside the domain, -//extrapoltaes the left(right) hand side piece of the curve -//Only works for bspline degree upto 3 becuase of definiation of P -// +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + #include "pointers.h" #include diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index d4c14284f8..b2fab151b1 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + #include "uf3_pair_bspline.h" #include "uf3_bspline_basis2.h" diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index aa3f1e8c40..4bd4a618b9 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -1,19 +1,16 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. + See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -// De Boor's algorithm @ -// https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html -// For values outside the domain, it exhibits undefined behavior. -// Uses fixed B-Spline degree 3. - #include "pointers.h" #include "uf3_bspline_basis2.h" diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp index 6c5a5a19e7..d9199d301c 100644 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + #include "uf3_triplet_bspline.h" #include "error.h" #include diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index f5cf6a1b92..6c560d8d7e 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -1,11 +1,13 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. + See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ From 06c4fc6590592bedbf73f068c34db56e6084f2ee Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 17:23:47 -0400 Subject: [PATCH 029/332] Removed LAMMPS errordocs --- src/KOKKOS/pair_uf3_kokkos.h | 13 ------------- src/ML-UF3/pair_uf3.h | 13 ------------- 2 files changed, 26 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h index aacd074e54..15c2832da1 100644 --- a/src/KOKKOS/pair_uf3_kokkos.h +++ b/src/KOKKOS/pair_uf3_kokkos.h @@ -185,16 +185,3 @@ KOKKOS_INLINE_FUNCTION int max(int i, int j) #endif #endif - /* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -*/ diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index eaa16c745c..79627e0def 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -74,16 +74,3 @@ class PairUF3 : public Pair { #endif #endif -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -*/ From b2809996b8ab04754bc2d146d709809009a653ff Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 17:45:06 -0400 Subject: [PATCH 030/332] fixed trailing whitespaces --- doc/src/pair_uf3.rst | 2 +- src/KOKKOS/pair_uf3_kokkos.cpp | 26 +++++++------- src/ML-UF3/pair_uf3.cpp | 62 ++++++++++++++++---------------- src/ML-UF3/uf3_pair_bspline.cpp | 10 +++--- src/ML-UF3/uf3_pair_bspline.h | 2 +- src/ML-UF3/uf3_triplet_bspline.h | 2 +- 6 files changed, 52 insertions(+), 52 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index c6fea0136c..c4c9a5b31f 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -83,7 +83,7 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here `_) for generating the UF3 LAMMPS potential files from the UF3 JSON potentials. -LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- +LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- .. code-block:: LAMMPS diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index aeab64a536..38a820a08f 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -71,7 +71,7 @@ template PairUF3Kokkos::~PairUF3Kokkos() } template -template +template void PairUF3Kokkos::destroy_3d(TYPE data, typename TYPE::value_type*** &array) { if (array == nullptr) return; @@ -81,7 +81,7 @@ void PairUF3Kokkos::destroy_3d(TYPE data, typename TYPE::value_type* } template -template +template void PairUF3Kokkos::destroy_4d(TYPE data, typename TYPE::value_type**** &array) { if (array == nullptr) return; @@ -127,10 +127,10 @@ template void PairUF3Kokkos::coeff(int narg, char Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); } //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, //neighshort - + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) //for it create_2b_coefficients(); @@ -147,7 +147,7 @@ void PairUF3Kokkos::allocate() //is created cut_3b is set to point to the host array of k_cutsq //memory->destroy(cut_3b); - memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); //assignment; get the device //view of k_cutsq and assign it to d_cutsq; in the header file we just //decleared d_cutsq's type @@ -208,7 +208,7 @@ template double PairUF3Kokkos::init_one(int i, in template void PairUF3Kokkos::create_coefficients() { coefficients_created = 1; - + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { //Check for knot_spacing type @@ -253,10 +253,10 @@ template void PairUF3Kokkos::create_coefficients( Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); }*/ //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, //neighshort - + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) //for it create_2b_coefficients(); @@ -815,7 +815,7 @@ template void PairUF3Kokkos::compute(int eflag_in //the array from the host memory; this updates d_cutsq also k_cut_3b.template sync(); k_min_cut_3b.template sync(); - + inum = list->inum; const int ignum = inum + list->gnum; NeighListKokkos *k_list = static_cast *>(list); @@ -837,7 +837,7 @@ template void PairUF3Kokkos::compute(int eflag_in int max_neighs = d_neighbors.extent(1); - if (((int)d_neighbors_short.extent(1) != max_neighs) || + if (((int)d_neighbors_short.extent(1) != max_neighs) || ((int)d_neighbors_short.extent(0) != ignum)) { d_neighbors_short = Kokkos::View("UF3::neighbors_short", ignum, max_neighs); } @@ -969,7 +969,7 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, const tagint jtag = tag[j]; const int jtype = type[j]; - + const X_FLOAT delx = xtmp - x(j, 0); const X_FLOAT dely = ytmp - x(j, 1); const X_FLOAT delz = ztmp - x(j, 2); @@ -979,7 +979,7 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, const F_FLOAT rij = sqrt(rsq); this->template twobody(itype, jtype, rij, evdwl, fpair); - + fpair = -fpair / rij; fxtmpi += delx * fpair; @@ -1341,7 +1341,7 @@ void PairUF3Kokkos::copy_3d(V &d, T ***h, int m, int n, int o) //device memory //auto h_view = Kokkos::create_mirror_view(tmp); //create_mirror always copies - //the data. create_mirror_view only copies data if the host cannot access the + //the data. create_mirror_view only copies data if the host cannot access the //data auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device //view(array) tmp, as deep_copy is only possible for mirror views diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 946c7bbc4a..6b518c7ef1 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -106,7 +106,7 @@ number of elements detected by lammps in the structure are not same\n\ void PairUF3::coeff(int narg, char **arg) { if (!allocated) allocate(); - + if (narg != 3 && narg != 5){ /*error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ older style of specifying UF3 POT files. This style of listing \n\ @@ -194,7 +194,7 @@ void PairUF3::coeff(int narg, char **arg) // open UF3 potential file on all proc for (int i = 2; i < narg; i++) { uf3_read_pot_file(arg[i]); } if (!bsplines_created) create_bsplines(); - + // setflag check needed here for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { @@ -224,7 +224,7 @@ void PairUF3::coeff(int narg, char **arg) for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = + UFBS3b[i][j][k] = uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key]); UFBS3b[i][k][j] = UFBS3b[i][j][k]; } @@ -322,7 +322,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - + if (file_header.count() != 2) error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ {} word/s",potf_name,file_header.count()); @@ -338,7 +338,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n\ nBody leading_trim trailing_trim type_of_knot_spacing\n\ Found {}",temp_line); - + std::string nbody_on_file = fp2nd_line.next_string(); if (utils::strmatch(nbody_on_file,"2B")) utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); @@ -354,14 +354,14 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) if (trailing_trim != 3) error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ trailing_trim=3\n"); - + std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")){ utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ knot spacing\n",potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; - } + } else if (utils::strmatch(knot_type,"nk")){ utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ knot spacing\n",potf_name); @@ -380,7 +380,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line =>\n\ Rij_CUTOFF NUM_OF_KNOTS\n\ Found {} number/s",fp3rd_line.count()); - + //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); cut[jtype][itype] = cut[itype][jtype]; @@ -389,7 +389,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) temp_line = txtfilereader.next_line(num_knots_2b); ValueTokenizer fp4th_line(temp_line); - + if (fp4th_line.count() != num_knots_2b) error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b,fp4th_line.count()); @@ -418,7 +418,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); n2b_coeff[jtype][itype][k] = n2b_coeff[itype][jtype][k]; } - + if (n2b_knot[itype][jtype].size() != n2b_coeff[itype][jtype].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); @@ -444,7 +444,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - + if (file_header.count() != 2) error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ {} word/s",potf_name,file_header.count()); @@ -477,7 +477,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name if (trailing_trim != 3) error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ trailing_trim=3\n"); - + std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")){ utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ @@ -496,7 +496,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name else error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ Found {} on the 2nd line of {} pot file",knot_type,potf_name); - + temp_line = txtfilereader.next_line(6); ValueTokenizer fp3rd_line(temp_line); @@ -504,7 +504,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line =>\n\ Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ\n\ Found {} number/s",fp3rd_line.count()); - + double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); double cut3b_rik = fp3rd_line.next_double(); @@ -517,10 +517,10 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works \n\ for 2rij=2rik!=rik"); } - + cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); - + cut_3b[itype][jtype][ktype] = cut3b_rij; cut_3b[itype][ktype][jtype] = cut3b_rik; @@ -531,7 +531,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name if (fp4th_line.count() != num_knots_3b_jk) error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, fp4th_line.count()); - + n3b_knot_matrix[itype][jtype][ktype].resize(3); n3b_knot_matrix[itype][ktype][jtype].resize(3); @@ -545,9 +545,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_knot_matrix[itype][jtype][ktype][0][i]; } - min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; + min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance - + min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; if (comm->me == 0) utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", @@ -591,12 +591,12 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); for (int i = 0; i < num_knots_3b_ij; i++) { n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][1][i] = + n3b_knot_matrix[itype][ktype][jtype][1][i] = n3b_knot_matrix[itype][jtype][ktype][2][i]; } min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance + //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; if (comm->me == 0) utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", @@ -619,16 +619,16 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and \n\ coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) + if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and \n\ coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) + if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and \n\ coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); coeff_matrix_elements_len = coeff_matrix_dim3; - + std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); n3b_coeff_matrix[key].resize(coeff_matrix_dim1); @@ -949,7 +949,7 @@ void PairUF3::create_bsplines() for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = + UFBS3b[i][j][k] = uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); @@ -1113,7 +1113,7 @@ void PairUF3::compute(int eflag, int vflag) ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; @@ -1247,17 +1247,17 @@ double PairUF3::memory_usage() bytes = 0; - bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, - //n2body_pot_files, n3body_pot_files, + bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, + //n2body_pot_files, n3body_pot_files, //tot_pot_files; bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, - //coeff_matrix_dim2, coeff_matrix_dim3, + //coeff_matrix_dim2, coeff_matrix_dim3, //coeff_matrix_elements_len bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ (num_of_elements+1)*sizeof(double); //***setflag_3b - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ (num_of_elements+1)*sizeof(double); //***cut_3b @@ -1305,7 +1305,7 @@ double PairUF3::memory_usage() } } } - + bytes += (double)(maxshort+1)*sizeof(int); //neighshort, maxshort return bytes; diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index b2fab151b1..3ecdb2f626 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -28,13 +28,13 @@ uf3_pair_bspline::uf3_pair_bspline() {} // Constructor // Passing vectors by reference uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, - const std::vector &ucoeff_vect, + const std::vector &ucoeff_vect, const int &uknot_spacing_type) { lmp = ulmp; knot_vect = uknot_vect; coeff_vect = ucoeff_vect; - + knot_spacing_type = uknot_spacing_type; if (knot_spacing_type==0){ knot_spacing = knot_vect[4]-knot_vect[3]; @@ -48,10 +48,10 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &ukno else lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ '1'(non-uniform knots)"); - + knot_vect_size = uknot_vect.size(); coeff_vect_size = ucoeff_vect.size(); - + // Initialize B-Spline Basis Functions for (int i = 0; i < knot_vect.size() - 4; i++) bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); @@ -62,7 +62,7 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &ukno double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); } - //What we have is a clamped bspline -->i.e value of the bspline curve at the + //What we have is a clamped bspline -->i.e value of the bspline curve at the //knots with multiplicity equal to the degree of bspline is equal to the coefficient // //Therefore for the derivative bspline the very first and last knot needs to be droped diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index 4bd4a618b9..d10bfb430e 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -32,7 +32,7 @@ class uf3_pair_bspline { std::vector dnbspline_bases; int get_starting_index_uniform(double), get_starting_index_nonuniform(double); int (uf3_pair_bspline::*get_starting_index)(double); - //double knot_spacing=0; + //double knot_spacing=0; LAMMPS *lmp; public: diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index 6c560d8d7e..642201d879 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -35,7 +35,7 @@ class uf3_triplet_bspline { int get_starting_index_uniform(const std::vector, int, double, double); int get_starting_index_nonuniform(const std::vector, int, double, double); int (uf3_triplet_bspline::*get_starting_index)(const std::vector, int, double, double); - //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; + //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; //double _alignvar(, 8) ret_val[4]; // Force memory alignment on 8 byte boundaries double ret_val[4]; From 4e95db1bb791b69817fd7f83cc77d28d6be3333d Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 12:34:29 -0400 Subject: [PATCH 031/332] Added uf3 details to Commands_pair, Packages_details and Packages_list --- doc/src/Commands_pair.rst | 1 + doc/src/Packages_details.rst | 26 ++++++++++++++++++++++++++ doc/src/Packages_list.rst | 5 +++++ 3 files changed, 32 insertions(+) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 9bbe216dec..b804afdfc0 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -302,6 +302,7 @@ OPT. * :doc:`tip4p/long/soft (o) ` * :doc:`tri/lj ` * :doc:`ufm (got) ` + * :doc:`uf3 (k) ` * :doc:`vashishta (gko) ` * :doc:`vashishta/table (o) ` * :doc:`wf/cut ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..edac1ee3f3 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -84,6 +84,7 @@ page gives those details. * :ref:`ML-QUIP ` * :ref:`ML-RANN ` * :ref:`ML-SNAP ` + * :ref:`ML-UF3 ` * :ref:`MOFFF ` * :ref:`MOLECULE ` * :ref:`MOLFILE ` @@ -1925,6 +1926,31 @@ computes which analyze attributes of the potential. ---------- +.. _PKG-ML-UF3: + +ML-UF3 package +-------------- + +**Contents:** + +A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a +methodology for deriving a highly accurate classical potential which is fast to +evaluate and is fitted to a large archives of quantum mechanical (DFT) data. +The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and +3-body interactions. + +**Authors:** Ajinkya C Hire (University of Florida), +Hendrik Krass (University of Constance), +Matthias Rupp (Luxembourg Institute of Science and Technology), +Richard Hennig (University of Florida) + +**Supporting info:** + +* src/ML-UF3: filenames -> commands +* :doc:`pair_style uf3 ` +* examples/uf3 +* https://github.com/uf3/uf3 + .. _PKG-MOFFF: MOFFF package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index c0a1164513..e86e43e9ce 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -318,6 +318,11 @@ whether an extra library is needed to build and use the package: - :doc:`pair_style snap ` - snap - no + * - :ref:`ML-UF3 ` + - quantum-fitted ultra fast potentials + - :doc:`pair_style uf3 ` + - uf3 + - no * - :ref:`MOFFF ` - styles for `MOF-FF `_ force field - :doc:`pair_style buck6d/coul/gauss ` From 3a34b3eeafa63d6f9bc721c7dace2c30f489cbc3 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 12:35:30 -0400 Subject: [PATCH 032/332] Added uf3 examples to the examples directory --- examples/README | 1 + examples/uf3/README.md | 4 ++++ examples/uf3/in.uf3.2b.W | 46 +++++++++++++++++++++++++++++++++++++++ examples/uf3/in.uf3.3b.W | 47 ++++++++++++++++++++++++++++++++++++++++ 4 files changed, 98 insertions(+) create mode 100644 examples/uf3/README.md create mode 100644 examples/uf3/in.uf3.2b.W create mode 100644 examples/uf3/in.uf3.3b.W diff --git a/examples/README b/examples/README index 62a09f654d..a68ab9fe66 100644 --- a/examples/README +++ b/examples/README @@ -116,6 +116,7 @@ template: examples for using atom_style template and comparing to atom style mol tersoff: regression test input for Tersoff variants threebody: regression test input for a variety of threebody potentials ttm: two-temeperature model examples +uf3: examples for using uf3 potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command wall: use of reflective walls with different stochastic models diff --git a/examples/uf3/README.md b/examples/uf3/README.md new file mode 100644 index 0000000000..cfbe0b6cc2 --- /dev/null +++ b/examples/uf3/README.md @@ -0,0 +1,4 @@ +This directory contains a variety of tests for the ML-UF3 package. These include: + +in.uf3.3b.W # UF3 2-body and 3-body potential +in.uf3.2b.W # UF3 2-body potential diff --git a/examples/uf3/in.uf3.2b.W b/examples/uf3/in.uf3.2b.W new file mode 100644 index 0000000000..038189f0c7 --- /dev/null +++ b/examples/uf3/in.uf3.2b.W @@ -0,0 +1,46 @@ +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} diff --git a/examples/uf3/in.uf3.3b.W b/examples/uf3/in.uf3.3b.W new file mode 100644 index 0000000000..fa14b1347c --- /dev/null +++ b/examples/uf3/in.uf3.3b.W @@ -0,0 +1,47 @@ +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W +pair_coeff 3b 1 1 1 W_W_W + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} From ff39a03e838018611bb423e3e3681efd35daf016 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 13:14:32 -0400 Subject: [PATCH 033/332] Removed trailing whitespaces --- doc/src/Packages_details.rst | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index edac1ee3f3..fa1ddf0a39 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1933,15 +1933,15 @@ ML-UF3 package **Contents:** -A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a +A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a methodology for deriving a highly accurate classical potential which is fast to evaluate and is fitted to a large archives of quantum mechanical (DFT) data. -The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and +The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and 3-body interactions. **Authors:** Ajinkya C Hire (University of Florida), -Hendrik Krass (University of Constance), -Matthias Rupp (Luxembourg Institute of Science and Technology), +Hendrik Krass (University of Constance), +Matthias Rupp (Luxembourg Institute of Science and Technology), Richard Hennig (University of Florida) **Supporting info:** @@ -1949,7 +1949,7 @@ Richard Hennig (University of Florida) * src/ML-UF3: filenames -> commands * :doc:`pair_style uf3 ` * examples/uf3 -* https://github.com/uf3/uf3 +* https://github.com/uf3/uf3 .. _PKG-MOFFF: From dc0b0d8be82c70131ba12e90c35bea12e422b520 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 13:18:26 -0400 Subject: [PATCH 034/332] Added example potential files for W --- examples/uf3/W_W | 7 ++++ examples/uf3/W_W_W | 89 ++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 96 insertions(+) create mode 100644 examples/uf3/W_W create mode 100644 examples/uf3/W_W_W diff --git a/examples/uf3/W_W b/examples/uf3/W_W new file mode 100644 index 0000000000..4197457323 --- /dev/null +++ b/examples/uf3/W_W @@ -0,0 +1,7 @@ +#UF3 POT +2B 0 3 uk +5.5 22 +0.001 0.001 0.001 0.001 0.36759999999999998 0.73419999999999996 1.1007999999999998 1.4673999999999998 1.8339999999999999 2.2005999999999997 2.5671999999999997 2.9337999999999997 3.3003999999999998 3.6669999999999998 4.0335999999999999 4.4001999999999999 4.7667999999999999 5.1334 5.5 5.5 5.5 5.5 +18 +85.256465889606673 85.256465889606673 60.118514370108457 39.372994322346095 23.019905746319598 11.095292589050336 2.5770289203919474 -0.21591409154943711 -0.41582603147952274 -0.29361205978352245 -0.23467230507950282 -0.13083777191249607 -0.031024404500506326 -0.059144784016542738 -0.037145211195670137 0 0 0 +# diff --git a/examples/uf3/W_W_W b/examples/uf3/W_W_W new file mode 100644 index 0000000000..b0b9fd5542 --- /dev/null +++ b/examples/uf3/W_W_W @@ -0,0 +1,89 @@ +#UF3 POT +3B 0 3 uk +7.0 3.5 3.5 19 13 13 +1.5 1.5 1.5 1.5 1.9583333333333333 2.4166666666666665 2.875 3.333333333333333 3.7916666666666665 4.25 4.708333333333333 5.1666666666666661 5.625 6.083333333333333 6.5416666666666661 7 7 7 7 +1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 +1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 +9 9 15 +-1.0025267383014886e-06 1.627666892216261e-10 8.48457178601592e-09 1.0410120456668556e-08 1.1330088302187643e-06 1.4224457260740182e-05 3.749471162873949e-05 3.695233634472074e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.922778833696604e-05 -1.0222423928319826e-06 -4.8075020979943344e-05 -3.8518708184701e-05 -9.794643241404816e-06 -5.109554485113297e-07 -4.104591531909916e-10 5.419385825688335e-09 2.3261619203718816e-06 0.0 0.0 0.0 0.0 0.0 0.0 +2.829068261701631e-05 3.3565662462635585e-05 -4.4282774329572976e-05 5.3019338472701156e-05 1.656981200092865e-05 5.764723793849365e-06 8.90212763080714e-06 -1.266718085517006e-06 2.431925564724538e-06 -3.3416793274446366e-07 0.0 0.0 0.0 0.0 0.0 +9.661425891180097e-09 1.1180525909838732e-07 7.372128540386131e-06 9.39083445715028e-06 1.0838653682096786e-05 9.806075321172179e-05 7.23071321840456e-05 0.00011393368280907902 7.532201192649856e-05 1.4915718900782886e-05 0.0 0.0 0.0 0.0 0.0 +4.674109331563019e-07 -5.406616138544008e-09 2.0217516565542138e-08 5.815480232140697e-06 2.377543599749233e-05 4.214830983861595e-05 -7.397778428926203e-05 7.061700585974997e-05 3.398811616466058e-05 3.0440209444922143e-05 0.00013514584901612643 0.0 0.0 0.0 0.0 +-2.18344999249825e-05 -0.00011697904895508256 -5.553581955175406e-06 2.658838454117769e-08 1.2146153008512734e-05 1.918298817375017e-05 5.40154814815751e-05 1.2944187401636162e-05 3.710536690671586e-05 1.6795050072301748e-05 -7.229556489685409e-06 8.543467581763247e-06 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.922778833696604e-05 -1.0222423928319826e-06 -4.8075020979943344e-05 -3.8518708184701e-05 -9.794643241404816e-06 -5.109554485113297e-07 -4.104591531909916e-10 5.419385825688335e-09 2.3261619203718816e-06 0.0 0.0 0.0 0.0 0.0 0.0 +4.7777593982974866e-05 2.1830415880551608e-05 -8.74161436707018e-06 7.718518436280754e-09 3.872620009304499e-06 2.2808275890118977e-05 4.9693195966817054e-05 -5.792733170014431e-06 4.574471594251372e-05 -2.840624725005251e-05 0.0 0.0 0.0 0.0 0.0 +-2.983543176137801e-05 4.9033674735689904e-05 4.195810226183578e-05 0.00010403045298571696 0.0003809288520722337 3.373314734861335e-05 1.0875278462846613e-05 2.680082116524925e-05 2.6236988936225364e-05 3.6338704048890435e-06 0.0 0.0 0.0 0.0 0.0 +2.1399512390776296e-05 2.7931318963336216e-05 1.601611374550643e-05 0.0011462578563508437 0.0020096052304490785 0.0010339536769749804 0.001014125101157229 0.00021102390605096824 -9.581571365103867e-06 -2.280019726143644e-05 3.57351467975471e-07 0.0 0.0 0.0 0.0 +6.2467013661098965e-06 2.658299496065299e-05 0.0007087760404542255 -0.002278488280232273 -0.007044271575650293 0.0038614975616579586 0.009260853457130498 -0.0010473278276317726 -8.516349321648054e-05 0.00020262630262751473 1.3414729868362445e-06 7.953262907187799e-08 0.0 0.0 0.0 +2.3603382351924323e-06 7.146280072503116e-05 0.0012361202483760594 -0.005734465078354871 -0.017135562936976125 -0.0016664758722632735 0.010195949308015286 -0.005412690557758046 -0.0029107216230642853 -0.0007612908343076258 -0.00013449226099999524 2.1468761472671134e-05 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +2.829068261701631e-05 3.3565662462635585e-05 -4.4282774329572976e-05 5.3019338472701156e-05 1.656981200092865e-05 5.764723793849365e-06 8.90212763080714e-06 -1.266718085517006e-06 2.431925564724538e-06 -3.3416793274446366e-07 0.0 0.0 0.0 0.0 0.0 +-2.983543176137801e-05 4.9033674735689904e-05 4.195810226183578e-05 0.00010403045298571696 0.0003809288520722337 3.373314734861335e-05 1.0875278462846613e-05 2.680082116524925e-05 2.6236988936225364e-05 3.6338704048890435e-06 0.0 0.0 0.0 0.0 0.0 +4.805582975622838e-05 3.5904852202535306e-05 0.0001861581391418004 0.011742061168666256 0.024776619721352023 0.009905830782079064 0.001165275555230131 0.0004071734306161239 0.00037033988296356686 4.258576293935207e-05 -1.0503156955159468e-06 0.0 0.0 0.0 0.0 +-5.680777858210279e-07 7.084011901144194e-05 0.0050124193537796876 0.1029510036679177 0.24007141064120838 0.17886074568759117 0.03778564255583381 -0.01538608134214139 -0.01488601265585909 -0.005013137591006775 1.477967512985198e-07 2.827576677896298e-05 0.0 0.0 0.0 +3.4701391129480595e-05 0.005680635772167662 0.07108357438929552 0.18745843365735923 0.18473391598372302 0.2461411417071668 -0.005111666129467331 -0.24038059036230178 -0.19258370027930355 -0.048958604017684836 -0.0025501911244683846 -4.982008439539256e-06 0.0 0.0 0.0 +1.8054960278101902e-05 0.011611823828717463 0.14139350699353365 0.1678085431015684 -0.22152577092526715 0.26507903411379746 0.08279760718466518 0.02879361559120084 0.04448600527937973 -0.006339073225905362 0.012182164968354765 -0.0016647733469859114 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +9.661425891180097e-09 1.1180525909838732e-07 7.372128540386131e-06 9.39083445715028e-06 1.0838653682096786e-05 9.806075321172179e-05 7.23071321840456e-05 0.00011393368280907902 7.532201192649856e-05 1.4915718900782886e-05 0.0 0.0 0.0 0.0 0.0 +2.1399512390776296e-05 2.7931318963336216e-05 1.601611374550643e-05 0.0011462578563508437 0.0020096052304490785 0.0010339536769749804 0.001014125101157229 0.00021102390605096824 -9.581571365103867e-06 -2.280019726143644e-05 3.57351467975471e-07 0.0 0.0 0.0 0.0 +-5.680777858210279e-07 7.084011901144194e-05 0.0050124193537796876 0.1029510036679177 0.24007141064120838 0.17886074568759117 0.03778564255583381 -0.01538608134214139 -0.01488601265585909 -0.005013137591006775 1.477967512985198e-07 2.827576677896298e-05 0.0 0.0 0.0 +3.224364873093737e-05 0.0005926077146340155 0.03682711928362166 0.046898795979650645 0.054125869772576704 0.49020499621758107 0.3614418794239106 0.569703720925391 0.37654073726442117 0.07453613145477757 0.002320760953344357 -4.1320810202123745e-05 0.0 0.0 0.0 +7.181321030642065e-05 0.029059269505937943 0.11884075783303522 0.21076878762972284 -0.36996025259611676 0.35312700844142586 0.16990097184555128 0.15210775765373416 0.6757140775652752 -0.10922320044264704 -0.5849697059462919 -0.027759887396949002 0.0 0.0 0.0 +9.734779590447442e-05 0.06072685888500135 0.09586373042400446 0.2700889438647233 0.06469057221256519 0.1854847883254132 0.08392153868089386 -0.03626027544891736 0.04232832520121794 0.23849583983886427 0.10911730115168922 -0.04380214407208333 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.674109331563019e-07 -5.406616138544008e-09 2.0217516565542138e-08 5.815480232140697e-06 2.377543599749233e-05 4.214830983861595e-05 -7.397778428926203e-05 7.061700585974997e-05 3.398811616466058e-05 3.0440209444922143e-05 0.00013514584901612643 0.0 0.0 0.0 0.0 +6.2467013661098965e-06 2.658299496065299e-05 0.0007087760404542255 -0.002278488280232273 -0.007044271575650293 0.0038614975616579586 0.009260853457130498 -0.0010473278276317726 -8.516349321648054e-05 0.00020262630262751473 1.3414729868362445e-06 7.953262907187799e-08 0.0 0.0 0.0 +3.4701391129480595e-05 0.005680635772167662 0.07108357438929552 0.18745843365735923 0.18473391598372302 0.2461411417071668 -0.005111666129467331 -0.24038059036230178 -0.19258370027930355 -0.048958604017684836 -0.0025501911244683846 -4.982008439539256e-06 0.0 0.0 0.0 +7.181321030642065e-05 0.029059269505937943 0.11884075783303522 0.21076878762972284 -0.36996025259611676 0.35312700844142586 0.16990097184555128 0.15210775765373416 0.6757140775652752 -0.10922320044264704 -0.5849697059462919 -0.027759887396949002 0.0 0.0 0.0 +3.8792902483003914e-05 0.01940944659869733 0.11401272918676479 0.24845559032094336 -0.029040137137018487 0.22760022061135138 -0.14408030764137164 -0.1502303415258775 0.24414290246285578 0.20048840049956973 -0.3098919852331769 0.38455675655513366 0.0 0.0 0.0 +0.0001449154156948679 0.05388868537335966 0.1340445791122114 0.1304729995514306 0.02041924003827766 0.11401975265164792 0.13440972558465583 -0.056806908474571434 0.03945347719095876 0.02504259931146615 0.04957547514580214 0.01854515348232565 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-2.18344999249825e-05 -0.00011697904895508256 -5.553581955175406e-06 2.658838454117769e-08 1.2146153008512734e-05 1.918298817375017e-05 5.40154814815751e-05 1.2944187401636162e-05 3.710536690671586e-05 1.6795050072301748e-05 -7.229556489685409e-06 8.543467581763247e-06 0.0 0.0 0.0 +2.3603382351924323e-06 7.146280072503116e-05 0.0012361202483760594 -0.005734465078354871 -0.017135562936976125 -0.0016664758722632735 0.010195949308015286 -0.005412690557758046 -0.0029107216230642853 -0.0007612908343076258 -0.00013449226099999524 2.1468761472671134e-05 0.0 0.0 0.0 +1.8054960278101902e-05 0.011611823828717463 0.14139350699353365 0.1678085431015684 -0.22152577092526715 0.26507903411379746 0.08279760718466518 0.02879361559120084 0.04448600527937973 -0.006339073225905362 0.012182164968354765 -0.0016647733469859114 0.0 0.0 0.0 +9.734779590447442e-05 0.06072685888500135 0.09586373042400446 0.2700889438647233 0.06469057221256519 0.1854847883254132 0.08392153868089386 -0.03626027544891736 0.04232832520121794 0.23849583983886427 0.10911730115168922 -0.04380214407208333 0.0 0.0 0.0 +0.0001449154156948679 0.05388868537335966 0.1340445791122114 0.1304729995514306 0.02041924003827766 0.11401975265164792 0.13440972558465583 -0.056806908474571434 0.03945347719095876 0.02504259931146615 0.04957547514580214 0.01854515348232565 0.0 0.0 0.0 +5.588250079169304e-05 -0.012017079745903034 -0.0008295411205340048 0.00043274236043781584 0.036933605134660964 -0.017759680455812197 0.15248826375477179 -0.022974467887332546 0.005116007779072725 -0.01249692329646853 -0.12288470938617652 0.022731129576009593 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +# From 7e09353e7ce46e538d85fbc09176216bc62eea7a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:28:23 -0400 Subject: [PATCH 035/332] add ML-UF3 to compatible CMake preset files --- cmake/presets/all_off.cmake | 1 + cmake/presets/all_on.cmake | 1 + cmake/presets/mingw-cross.cmake | 1 + cmake/presets/most.cmake | 1 + cmake/presets/windows.cmake | 1 + 5 files changed, 5 insertions(+) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index e078879f70..c82eb568bf 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -60,6 +60,7 @@ set(ALL_PACKAGES ML-QUIP ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 3f44a863f7..d909b6aca7 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -62,6 +62,7 @@ set(ALL_PACKAGES ML-QUIP ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index f3565668b2..8fdce0512f 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -50,6 +50,7 @@ set(WIN_PACKAGES ML-POD ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 2356e24764..2ed7cbcaac 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -45,6 +45,7 @@ set(ALL_PACKAGES ML-IAP ML-POD ML-SNAP + ML-UF3 MOFFF MOLECULE OPENMP diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 9655134e7f..d47e1077e8 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -42,6 +42,7 @@ set(WIN_PACKAGES ML-IAP ML-POD ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE From f9a0ec83b4ac1244192daf3efad8ae50d34db3d8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:28:35 -0400 Subject: [PATCH 036/332] update .gitignore --- src/.gitignore | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 88bb80fdc5..b0d5339054 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -169,6 +169,17 @@ /rann_*.cpp /rann_*.h +/pair_uf3.cpp +/pair_uf3.h +/uf3_bspline_basis2.cpp +/uf3_bspline_basis2.h +/uf3_bspline_basis3.cpp +/uf3_bspline_basis3.h +/uf3_pair_bspline.cpp +/uf3_pair_bspline.h +/uf3_triplet_bspline.cpp +/uf3_triplet_bspline.h + /compute_test_nbl.cpp /compute_test_nbl.h /pair_multi_lucy.cpp From 0d7c41b1c347934bcd9f334cab46fa004e83b34f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:30:20 -0400 Subject: [PATCH 037/332] update code owners list --- .github/CODEOWNERS | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index ed37fa80b9..e1d22a1732 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -38,6 +38,7 @@ src/ML-HDNNP/* @singraber src/ML-IAP/* @athomps src/ML-PACE/* @yury-lysogorskiy src/ML-POD/* @exapde +src/ML-UF3/* @monk-04 src/MOFFF/* @hheenen src/MOLFILE/* @akohlmey src/NETCDF/* @pastewka From 7323364d1dbb751e76f976b3ad2e35b4a0d2b94d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:35:19 -0400 Subject: [PATCH 038/332] move examples --- examples/{ => PACKAGES}/uf3/README.md | 0 examples/{ => PACKAGES}/uf3/W_W | 0 examples/{ => PACKAGES}/uf3/W_W_W | 0 examples/{ => PACKAGES}/uf3/in.uf3.2b.W | 0 examples/{ => PACKAGES}/uf3/in.uf3.3b.W | 0 examples/README | 1 - 6 files changed, 1 deletion(-) rename examples/{ => PACKAGES}/uf3/README.md (100%) rename examples/{ => PACKAGES}/uf3/W_W (100%) rename examples/{ => PACKAGES}/uf3/W_W_W (100%) rename examples/{ => PACKAGES}/uf3/in.uf3.2b.W (100%) rename examples/{ => PACKAGES}/uf3/in.uf3.3b.W (100%) diff --git a/examples/uf3/README.md b/examples/PACKAGES/uf3/README.md similarity index 100% rename from examples/uf3/README.md rename to examples/PACKAGES/uf3/README.md diff --git a/examples/uf3/W_W b/examples/PACKAGES/uf3/W_W similarity index 100% rename from examples/uf3/W_W rename to examples/PACKAGES/uf3/W_W diff --git a/examples/uf3/W_W_W b/examples/PACKAGES/uf3/W_W_W similarity index 100% rename from examples/uf3/W_W_W rename to examples/PACKAGES/uf3/W_W_W diff --git a/examples/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.2b.W similarity index 100% rename from examples/uf3/in.uf3.2b.W rename to examples/PACKAGES/uf3/in.uf3.2b.W diff --git a/examples/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W similarity index 100% rename from examples/uf3/in.uf3.3b.W rename to examples/PACKAGES/uf3/in.uf3.3b.W diff --git a/examples/README b/examples/README index a68ab9fe66..62a09f654d 100644 --- a/examples/README +++ b/examples/README @@ -116,7 +116,6 @@ template: examples for using atom_style template and comparing to atom style mol tersoff: regression test input for Tersoff variants threebody: regression test input for a variety of threebody potentials ttm: two-temeperature model examples -uf3: examples for using uf3 potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command wall: use of reflective walls with different stochastic models From fda433a7ee02928e5dc7a756cdec27764fac075f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:53:03 -0400 Subject: [PATCH 039/332] reformat and fix spelling and related issues --- doc/src/Packages_details.rst | 10 +- doc/src/pair_uf3.rst | 107 +++++++++++++++----- doc/utils/sphinx-config/false_positives.txt | 6 ++ 3 files changed, 94 insertions(+), 29 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index fa1ddf0a39..1ac8818c42 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1933,11 +1933,11 @@ ML-UF3 package **Contents:** -A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a -methodology for deriving a highly accurate classical potential which is fast to -evaluate and is fitted to a large archives of quantum mechanical (DFT) data. -The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and -3-body interactions. +A pair style for the ultra-fast force field potentials (UF3). UF3 is a +methodology for deriving a highly accurate classical potential which is +fast to evaluate and is fitted to a large archives of quantum mechanical +(DFT) data. The use of b-spline basis set in UF3 enables the rapid +evaluation of 2-body and 3-body interactions. **Authors:** Ajinkya C Hire (University of Florida), Hendrik Krass (University of Constance), diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index c4c9a5b31f..38122bc982 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -17,11 +17,9 @@ Syntax .. parsed-literal:: - BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values- 2 or 3 + BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values: 2 or 3 NumAtomType = Number of atoms types in the simulation - - Examples """""""" @@ -50,7 +48,12 @@ Examples Description """"""""""" -The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potential, a machine-learning interatomic potential. In UF3, the total energy of the system is defined via two- and three-body interactions: +.. versionadded:: TBD + +The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) +` potential, a machine-learning interatomic potential. In UF3, +the total energy of the system is defined via two- and three-body +interactions: .. math:: @@ -58,15 +61,29 @@ The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potent V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) \\ V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^{N_l} \sum_{m=0}^{N_m} \sum_{n=0}^{N_n} c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) -where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the two- and three-body interactions, respectively. For the two-body the summation is over all neighbours J and for the three-body the summation is over all neighbors J and K of atom I within a cutoff distance determined from the potential files. :math:`B_n(r_{ij})` are the cubic bspline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. +where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the +two- and three-body interactions, respectively. For the two-body the +summation is over all neighbors J and for the three-body the summation +is over all neighbors J and K of atom I within a cutoff distance +determined from the potential files. :math:`B_n(r_{ij})` are the cubic +b-spline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned +interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and +:math:`N_n` denote the number of basis functions per spline or tensor +spline dimension. -The UF3 LAMMPS potential files are provided using multiple pair_coeff commands. A single UF3 LAMMPS potential file contains information about one particular interaction only. +The UF3 LAMMPS potential files are provided using multiple pair_coeff +commands. A single UF3 LAMMPS potential file contains information about +one particular interaction only. .. note:: - Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for which the specified potential file should be used for is not determined from the potential file, but is rather determined from the user provided atom type numbers after pair_coeff. + Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for + which the specified potential file should be used for is not + determined from the potential file, but is rather determined from the + user provided atom type numbers after pair_coeff. -As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B'), the pair_coeff command will be- +As an example, if a LAMMPS simulation contains 2 atom types (elements +'A' and 'B'), the pair_coeff command will be: .. code-block:: LAMMPS @@ -81,9 +98,15 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B pair_coeff 3b 2 1 2 B_A_B pair_coeff 3b 2 2 2 B_B_B -If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here `_) for generating the UF3 LAMMPS potential files from the UF3 JSON potentials. +If a value of "2" is specified in the :code:`pair_style uf3` command, +only the two-body potential files are needed. For 3-body interaction the +first atom type is the central atom. We recommend using the +:code:`generate_uf3_lammps_pots.py` script (found `here +`_) for +generating the UF3 LAMMPS potential files from the UF3 JSON potentials. -LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- +LAMMPS wild-card character "*" can also be used to specify a single UF3 +LAMMPS potential file for multiple interaction. For example- .. code-block:: LAMMPS @@ -92,10 +115,18 @@ LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS p pair_coeff 3b 1 * * A_A_A pair_coeff 3b 2 * * B_B_B -The file A_A will be used for 2-body interaction between atom types 1-1, 1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types 1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file for all types of interactions is **not** the recommended way of using :code:`pair_style uf3` and will often lead to **incorrect results**. +The file A_A will be used for 2-body interaction between atom types 1-1, +1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types +1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file +for all types of interactions is **not** the recommended way of using +:code:`pair_style uf3` and will often lead to **incorrect results**. +---------- -UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should start with :code:`#UF3 POT` and end with :code:`#` characters. Following shows the format of a generic 2-body UF3 LAMMPS potential file- +UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS +distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should +start with :code:`#UF3 POT` and end with :code:`#` characters. Following +shows the format of a generic 2-body UF3 LAMMPS potential file- .. code-block:: LAMMPS @@ -134,38 +165,66 @@ The format of a generic 3-body UF3 LAMMPS potential file is as follow- . # -Similar to the 2-body potential file, the third line sets the cutoffs and length of the knots. The cutoff distance between atom-type I and J is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between J and K is :code:`Rjk_CUTOFF`. +Similar to the 2-body potential file, the third line sets the cutoffs +and length of the knots. The cutoff distance between atom-type I and J +is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and +between J and K is :code:`Rjk_CUTOFF`. .. note:: - The current implementation only works for UF3 potentials with cutoff distances for 3-body interactions that follows :code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation. + The current implementation only works for UF3 potentials with cutoff + distances for 3-body interactions that follows + :code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation. -The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and :code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in increasing order for atoms J and K, I and K, and atoms I and J respectively. The number of knots is defined by the :code:`NUM_OF_KNOTS_*` characters in the previous line. -The shape of the coefficient matrix is defined on the :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of the coefficient matrix, one per line, as shown above. For example, if the coefficient matrix has the shape of 8x8x13, then :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed by 64 (8x8) lines each containing 13 coefficients seperated by space. +The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and +:code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in +increasing order for atoms J and K, I and K, and atoms I and J +respectively. The number of knots is defined by the +:code:`NUM_OF_KNOTS_*` characters in the previous line. The shape of +the coefficient matrix is defined on the +:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of +the coefficient matrix, one per line, as shown above. For example, if +the coefficient matrix has the shape of 8x8x13, then +:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed +by 64 (8x8) lines each containing 13 coefficients separated by space. +---------- + +.. include:: accel_styles.rst + +---------- Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as described above from values in the potential file. +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS as described +above from values in the potential file. -This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. -This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential files. -This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the *inner*, *middle*, *outer* keywords. - -The single() function of 'uf3' pair style only return the 2-body interaction energy. +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. Restrictions """""""""""" -The 'uf3' pair style is part of the ML-UF3 package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +The 'uf3' pair style is part of the ML-UF3 package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. This pair style requires the :doc:`newton ` setting to be "on". -The UF3 LAMMPS potential files provided with LAMMPS (see the potentials directory) are parameterized for metal :doc:`units `. +The UF3 LAMMPS potential files provided with LAMMPS (see the potentials +directory) are parameterized for metal :doc:`units `. +The single() function of 'uf3' pair style only return the 2-body +interaction energy. Related commands """""""""""""""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 04ea69575a..3e548f3aa8 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1407,6 +1407,7 @@ Hendrik Henin Henkelman Henkes +Hennig henrich Henrich Hermitian @@ -1567,6 +1568,7 @@ interlayer intermolecular interoperable Interparticle +interpretable interstitials intertube Intr @@ -1786,6 +1788,7 @@ Koziol Kp kradius Kraker +Krass Kraus Kremer Kress @@ -3226,6 +3229,7 @@ Rudranarayan Rudzinski Runge runtime +Rupp Rutuparna rx rxd @@ -3771,6 +3775,8 @@ uChem uCond uef UEF +uf +uf3 ufm Uhlenbeck Ui From 713b308a996c9d2c2c99e6787054621cc159bc7c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 07:25:36 -0400 Subject: [PATCH 040/332] update ML-UF3 examples --- examples/PACKAGES/uf3/{W_W => W_W.uf3} | 0 examples/PACKAGES/uf3/{W_W_W => W_W_W.uf3} | 0 examples/PACKAGES/uf3/in.uf3.2b.W | 2 +- examples/PACKAGES/uf3/in.uf3.3b.W | 4 +- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 122 ++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 122 ++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 132 ++++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 132 ++++++++++++++++++ 8 files changed, 511 insertions(+), 3 deletions(-) rename examples/PACKAGES/uf3/{W_W => W_W.uf3} (100%) rename examples/PACKAGES/uf3/{W_W_W => W_W_W.uf3} (100%) create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 diff --git a/examples/PACKAGES/uf3/W_W b/examples/PACKAGES/uf3/W_W.uf3 similarity index 100% rename from examples/PACKAGES/uf3/W_W rename to examples/PACKAGES/uf3/W_W.uf3 diff --git a/examples/PACKAGES/uf3/W_W_W b/examples/PACKAGES/uf3/W_W_W.uf3 similarity index 100% rename from examples/PACKAGES/uf3/W_W_W rename to examples/PACKAGES/uf3/W_W_W.uf3 diff --git a/examples/PACKAGES/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.2b.W index 038189f0c7..29510ea5b1 100644 --- a/examples/PACKAGES/uf3/in.uf3.2b.W +++ b/examples/PACKAGES/uf3/in.uf3.2b.W @@ -25,7 +25,7 @@ mass 1 183.84 # # ============= set pair style pair_style uf3 2 1 -pair_coeff 1 1 W_W +pair_coeff 1 1 W_W.uf3 # # ============= Setup output diff --git a/examples/PACKAGES/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W index fa14b1347c..e66b38aa83 100644 --- a/examples/PACKAGES/uf3/in.uf3.3b.W +++ b/examples/PACKAGES/uf3/in.uf3.3b.W @@ -25,8 +25,8 @@ mass 1 183.84 # # ============= set pair style pair_style uf3 3 1 -pair_coeff 1 1 W_W -pair_coeff 3b 1 1 1 W_W_W +pair_coeff 1 1 W_W.uf3 +pair_coeff 3b 1 1 1 W_W_W.uf3 # # ============= Setup output diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 new file mode 100644 index 0000000000..bd4eb61bcd --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.9097145 0 -4.8712394 -398022.13 + 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 + 20 289.88359 -4.908417 0 -4.8712393 -397922.72 + 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 + 40 261.57286 -4.904786 0 -4.8712392 -397731.28 + 50 242.14207 -4.902294 0 -4.8712392 -397640.01 + 60 220.31079 -4.899494 0 -4.8712391 -397572.33 + 70 197.03391 -4.8965087 0 -4.871239 -397551.93 + 80 173.31044 -4.893466 0 -4.8712389 -397601.62 + 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 + 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 +Loop time of 0.0344773 on 1 procs for 100 steps with 128 atoms + +Performance: 125.300 ns/day, 0.192 hours/ns, 2900.463 timesteps/s, 371.259 katom-step/s +98.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.033145 | 0.033145 | 0.033145 | 0.0 | 96.14 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00071163 | 0.00071163 | 0.00071163 | 0.0 | 2.06 +Output | 0.0002018 | 0.0002018 | 0.0002018 | 0.0 | 0.59 +Modify | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.51 +Other | | 0.0002413 | | | 0.70 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1113 ave 1113 max 1113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8192 ave 8192 max 8192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 new file mode 100644 index 0000000000..4d42ef0016 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.9097145 0 -4.8712394 -398022.13 + 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 + 20 289.88359 -4.908417 0 -4.8712393 -397922.72 + 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 + 40 261.57286 -4.904786 0 -4.8712392 -397731.28 + 50 242.14207 -4.902294 0 -4.8712392 -397640.01 + 60 220.31079 -4.899494 0 -4.8712391 -397572.33 + 70 197.03391 -4.8965087 0 -4.871239 -397551.93 + 80 173.31044 -4.893466 0 -4.8712389 -397601.62 + 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 + 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 +Loop time of 0.0111207 on 4 procs for 100 steps with 128 atoms + +Performance: 388.463 ns/day, 0.062 hours/ns, 8992.202 timesteps/s, 1.151 Matom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0087312 | 0.008777 | 0.0088396 | 0.0 | 78.92 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0019835 | 0.0020323 | 0.0020742 | 0.1 | 18.27 +Output | 7.6664e-05 | 8.1924e-05 | 9.4556e-05 | 0.0 | 0.74 +Modify | 5.4618e-05 | 5.8768e-05 | 6.2489e-05 | 0.0 | 0.53 +Other | | 0.0001708 | | | 1.54 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 697 ave 697 max 697 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2048 ave 2048 max 2048 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 new file mode 100644 index 0000000000..ad6c138b96 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -0,0 +1,132 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing +pair_coeff 3b 1 1 1 W_W_W.uf3 + +UF3: Opening W_W_W.uf3 file +UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 +UF3: File W_W_W.uf3 contains 3-body UF3 potential +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform + knot spacing +UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.3916353 0 -4.3531602 -21224 + 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 + 20 272.60651 -4.3881219 0 -4.35316 -21038.525 + 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 + 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 + 50 159.06853 -4.3735596 0 -4.353159 -19996.634 + 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 + 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 + 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 + 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 + 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 +Loop time of 0.486699 on 1 procs for 100 steps with 128 atoms + +Performance: 8.876 ns/day, 2.704 hours/ns, 205.466 timesteps/s, 26.300 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 99.69 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00082659 | 0.00082659 | 0.00082659 | 0.0 | 0.17 +Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.03 +Modify | 0.00025566 | 0.00025566 | 0.00025566 | 0.0 | 0.05 +Other | | 0.0002862 | | | 0.06 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1113 ave 1113 max 1113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8192 ave 8192 max 8192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 new file mode 100644 index 0000000000..56ab30c270 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -0,0 +1,132 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing +pair_coeff 3b 1 1 1 W_W_W.uf3 + +UF3: Opening W_W_W.uf3 file +UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 +UF3: File W_W_W.uf3 contains 3-body UF3 potential +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform + knot spacing +UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.3916353 0 -4.3531602 -21224 + 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 + 20 272.60651 -4.3881219 0 -4.35316 -21038.525 + 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 + 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 + 50 159.06853 -4.3735596 0 -4.353159 -19996.634 + 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 + 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 + 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 + 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 + 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 +Loop time of 0.133856 on 4 procs for 100 steps with 128 atoms + +Performance: 32.273 ns/day, 0.744 hours/ns, 747.069 timesteps/s, 95.625 katom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1196 | 0.1221 | 0.12575 | 0.7 | 91.22 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0074076 | 0.011068 | 0.01359 | 2.4 | 8.27 +Output | 0.00013888 | 0.00015365 | 0.00018854 | 0.0 | 0.11 +Modify | 0.00010546 | 0.00011783 | 0.00013025 | 0.0 | 0.09 +Other | | 0.0004172 | | | 0.31 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 697 ave 697 max 697 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2048 ave 2048 max 2048 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 From fca23dac72bddfcb34d3cbfc91b9a0deac2db1f2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 07:26:43 -0400 Subject: [PATCH 041/332] some style cleanup and simplified pair_style and pair_coeff input --- examples/PACKAGES/uf3/in.uf3.2b.W | 2 +- examples/PACKAGES/uf3/in.uf3.3b.W | 2 +- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 22 +-- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 22 +-- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 24 +-- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 24 +-- src/ML-UF3/pair_uf3.cpp | 185 ++++-------------- 7 files changed, 84 insertions(+), 197 deletions(-) diff --git a/examples/PACKAGES/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.2b.W index 29510ea5b1..bff3529e9c 100644 --- a/examples/PACKAGES/uf3/in.uf3.2b.W +++ b/examples/PACKAGES/uf3/in.uf3.2b.W @@ -24,7 +24,7 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 2 1 +pair_style uf3 2 pair_coeff 1 1 W_W.uf3 diff --git a/examples/PACKAGES/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W index e66b38aa83..9ca29293b5 100644 --- a/examples/PACKAGES/uf3/in.uf3.3b.W +++ b/examples/PACKAGES/uf3/in.uf3.3b.W @@ -24,7 +24,7 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 3 1 +pair_style uf3 3 pair_coeff 1 1 W_W.uf3 pair_coeff 3b 1 1 1 W_W_W.uf3 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 index bd4eb61bcd..4dee5c5942 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,10 +39,8 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 2 1 +pair_style uf3 2 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform @@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0344773 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0345905 on 1 procs for 100 steps with 128 atoms -Performance: 125.300 ns/day, 0.192 hours/ns, 2900.463 timesteps/s, 371.259 katom-step/s -98.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 124.890 ns/day, 0.192 hours/ns, 2890.965 timesteps/s, 370.044 katom-step/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.033145 | 0.033145 | 0.033145 | 0.0 | 96.14 +Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00071163 | 0.00071163 | 0.00071163 | 0.0 | 2.06 -Output | 0.0002018 | 0.0002018 | 0.0002018 | 0.0 | 0.59 -Modify | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.51 -Other | | 0.0002413 | | | 0.70 +Comm | 0.00068797 | 0.00068797 | 0.00068797 | 0.0 | 1.99 +Output | 0.00015217 | 0.00015217 | 0.00015217 | 0.0 | 0.44 +Modify | 0.00019786 | 0.00019786 | 0.00019786 | 0.0 | 0.57 +Other | | 0.0002224 | | | 0.64 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 index 4d42ef0016..10936a977c 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,10 +39,8 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 2 1 +pair_style uf3 2 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform @@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0111207 on 4 procs for 100 steps with 128 atoms +Loop time of 0.0104225 on 4 procs for 100 steps with 128 atoms -Performance: 388.463 ns/day, 0.062 hours/ns, 8992.202 timesteps/s, 1.151 Matom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 414.488 ns/day, 0.058 hours/ns, 9594.626 timesteps/s, 1.228 Matom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0087312 | 0.008777 | 0.0088396 | 0.0 | 78.92 +Pair | 0.0076422 | 0.0077975 | 0.0081692 | 0.2 | 74.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0019835 | 0.0020323 | 0.0020742 | 0.1 | 18.27 -Output | 7.6664e-05 | 8.1924e-05 | 9.4556e-05 | 0.0 | 0.74 -Modify | 5.4618e-05 | 5.8768e-05 | 6.2489e-05 | 0.0 | 0.53 -Other | | 0.0001708 | | | 1.54 +Comm | 0.001954 | 0.0022765 | 0.0024447 | 0.4 | 21.84 +Output | 7.7086e-05 | 8.2565e-05 | 9.3188e-05 | 0.0 | 0.79 +Modify | 4.8524e-05 | 5.011e-05 | 5.1759e-05 | 0.0 | 0.48 +Other | | 0.0002159 | | | 2.07 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 index ad6c138b96..3e95eb6055 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,17 +39,13 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 3 1 +pair_style uf3 3 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing pair_coeff 3b 1 1 1 W_W_W.uf3 - -UF3: Opening W_W_W.uf3 file UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform @@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.486699 on 1 procs for 100 steps with 128 atoms +Loop time of 0.478107 on 1 procs for 100 steps with 128 atoms -Performance: 8.876 ns/day, 2.704 hours/ns, 205.466 timesteps/s, 26.300 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9.036 ns/day, 2.656 hours/ns, 209.158 timesteps/s, 26.772 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 99.69 +Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00082659 | 0.00082659 | 0.00082659 | 0.0 | 0.17 -Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.03 -Modify | 0.00025566 | 0.00025566 | 0.00025566 | 0.0 | 0.05 -Other | | 0.0002862 | | | 0.06 +Comm | 0.00082433 | 0.00082433 | 0.00082433 | 0.0 | 0.17 +Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 +Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.05 +Other | | 0.0003635 | | | 0.08 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 index 56ab30c270..330a69ea40 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,17 +39,13 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 3 1 +pair_style uf3 3 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing pair_coeff 3b 1 1 1 W_W_W.uf3 - -UF3: Opening W_W_W.uf3 file UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform @@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.133856 on 4 procs for 100 steps with 128 atoms +Loop time of 0.135192 on 4 procs for 100 steps with 128 atoms -Performance: 32.273 ns/day, 0.744 hours/ns, 747.069 timesteps/s, 95.625 katom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 31.955 ns/day, 0.751 hours/ns, 739.688 timesteps/s, 94.680 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.1196 | 0.1221 | 0.12575 | 0.7 | 91.22 +Pair | 0.11876 | 0.12259 | 0.13092 | 1.4 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0074076 | 0.011068 | 0.01359 | 2.4 | 8.27 -Output | 0.00013888 | 0.00015365 | 0.00018854 | 0.0 | 0.11 -Modify | 0.00010546 | 0.00011783 | 0.00013025 | 0.0 | 0.09 -Other | | 0.0004172 | | | 0.31 +Comm | 0.0035898 | 0.011903 | 0.015736 | 4.5 | 8.80 +Output | 0.00016067 | 0.00018114 | 0.00023041 | 0.0 | 0.13 +Modify | 9.9574e-05 | 0.00011041 | 0.00012152 | 0.0 | 0.08 +Other | | 0.0004092 | | | 0.30 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 6b518c7ef1..4fa87ba335 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -19,6 +19,7 @@ ---------------------------------------------------------------------- */ #include "pair_uf3.h" + #include "uf3_pair_bspline.h" #include "uf3_triplet_bspline.h" @@ -35,7 +36,9 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::THIRD; + +/* ---------------------------------------------------------------------- */ PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) { @@ -45,11 +48,11 @@ PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) neighshort = nullptr; centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; - one_coeff = 0; //if 1 then allow only one coeff call of form 'pair_coeff * *' - //by setting it to 0 we will allow multiple 'pair_coeff' calls bsplines_created = 0; } +/* ---------------------------------------------------------------------- */ + PairUF3::~PairUF3() { if (copymode) return; @@ -75,18 +78,11 @@ PairUF3::~PairUF3() void PairUF3::settings(int narg, char **arg) { - if (narg != 2) - error->all(FLERR, "UF3: Invalid number of argument in pair settings\n\ - Are you running 2-body or 2 & 3-body UF potential\n\ - Also how many elements?"); + if (narg != 1) + error->all(FLERR, "Invalid number of arguments for pair_style uf3" + " Are you using a 2-body or 2 & 3-body UF potential?"); nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); - num_of_elements = utils::numeric(FLERR, arg[1], true, lmp); // atom->ntypes; - if (num_of_elements != atom->ntypes) { - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Number of elements provided in the input file and \ -number of elements detected by lammps in the structure are not same\n\ - proceed with caution\n"); - } + num_of_elements = atom->ntypes; if (nbody_flag == 2) { pot_3b = false; n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; @@ -97,7 +93,7 @@ number of elements detected by lammps in the structure are not same\n\ n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); tot_pot_files = n2body_pot_files + n3body_pot_files; } else - error->all(FLERR, "UF3: UF3 not yet implemented for {}-body", nbody_flag); + error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); } /* ---------------------------------------------------------------------- @@ -107,131 +103,33 @@ void PairUF3::coeff(int narg, char **arg) { if (!allocated) allocate(); - if (narg != 3 && narg != 5){ - /*error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ - older style of specifying UF3 POT files. This style of listing \n\ - all the potential files on a single line will be depcrecated in \n\ - the next version of ML-UF3");*/ - if (narg == tot_pot_files + 2) - error->all(FLERR, "UF3 The old style of listing all the potential files\n\ - on a single line is depcrecated"); - else - error->all(FLERR, "UF3: Invalid number of argument in pair coeff;\n\ - Provide the species number followed by the LAMMPS POT file\n\ - Eg. 'pair_coeff 1 1 POT_FILE' for 2-body and \n\ - 'pair_coeff 3b 1 2 2 POT_FILE' for 3-body."); - } - if (narg == 3 || narg == 5){ - int ilo, ihi, jlo, jhi, klo, khi; - if (narg == 3){ - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - } + if (narg != 3 && narg != 5) + error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); - if (narg == 5){ - utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); - utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); - } - - if (narg == 3){ - if (utils::strmatch(arg[0],".*\\*.*") || utils::strmatch(arg[1],".*\\*.*")){ - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); - uf3_read_pot_file(i,j,arg[2]); - } - } - } - - else{ - int i = utils::inumeric(FLERR, arg[0], true, lmp); - int j = utils::inumeric(FLERR, arg[1], true, lmp); - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); + int ilo, ihi, jlo, jhi, klo, khi; + if (narg == 3) { + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { uf3_read_pot_file(i,j,arg[2]); } } + } else if (narg == 5) { + utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); + utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); + if (!utils::strmatch(arg[0],"^3b$")) + error->all(FLERR, "Pair style uf3 3-body terms require the first argument to be 3b"); - if (narg == 5){ - if (!utils::strmatch(arg[0],"3b")) - error->all(FLERR, "UF3: Invalid argument. For 3-body the first argument\n\ - argument to pair_coeff needs to be 3b.\n\ - Example pair_coeff 3b 1 2 2 A_B_B."); - if (utils::strmatch(arg[1],".*\\*.*") || utils::strmatch(arg[2],".*\\*.*") || utils::strmatch(arg[3],".*\\*.*")){ - for (int i = ilo; i <= ihi; i++) { - for (int j = jlo; j <= jhi; j++) { - for (int k = MAX(klo, jlo); k <= khi; k++) { - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); - uf3_read_pot_file(i,j,k,arg[4]); - } - } - } - } - else{ - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); - int i = utils::inumeric(FLERR, arg[1], true, lmp); - int j = utils::inumeric(FLERR, arg[2], true, lmp); - int k = utils::inumeric(FLERR, arg[3], true, lmp); - uf3_read_pot_file(i,j,k,arg[4]); - } - } - } - - /*else{ - if (narg != tot_pot_files + 2) - error->all(FLERR,"UF3: Invalid number of argument in pair coeff; \n\ - Number of potential files provided is not correct"); - - error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ - older style of specifying UF3 POT files. This style of listing \n\ - all the potential files on a single line will be depcrecated in \n\ - the next version of ML-UF3"); - - // open UF3 potential file on all proc - for (int i = 2; i < narg; i++) { uf3_read_pot_file(arg[i]); } - if (!bsplines_created) create_bsplines(); - - // setflag check needed here - for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++) { - if (setflag[i][j] != 1) - error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ - missing potential file for {}-{} interaction",i, j); - } - } - - if (pot_3b) { - for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = 1; k < num_of_elements + 1; k++) { - if (setflag_3b[i][j][k] != 1) - error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ - missing potential file for {}-{}-{} interaction", i, j, k); - } - } - } - } - for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j]); - UFBS2b[j][i] = UFBS2b[i][j]; - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = - uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key]); - UFBS3b[i][k][j] = UFBS3b[i][j][k]; + for (int i = ilo; i <= ihi; i++) { + for (int j = jlo; j <= jhi; j++) { + for (int k = MAX(klo, jlo); k <= khi; k++) { + uf3_read_pot_file(i,j,k,arg[4]); } } } } - }*/ } void PairUF3::allocate() @@ -356,13 +254,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")){ + if (utils::strmatch(knot_type,"uk")) { utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ knot spacing\n",potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } - else if (utils::strmatch(knot_type,"nk")){ + else if (utils::strmatch(knot_type,"nk")) { utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ knot spacing\n",potf_name); knot_spacing_type_2b[itype][jtype] = 1; @@ -479,13 +377,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")){ + if (utils::strmatch(knot_type,"uk")) { utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } - else if (utils::strmatch(knot_type,"nk")){ + else if (utils::strmatch(knot_type,"nk")) { utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform\n\ knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; @@ -1122,7 +1020,7 @@ void PairUF3::compute(int eflag, int vflag) rjk = sqrt( ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); - if (rjk >= min_cut_3b[itype][jtype][ktype][0]){ + if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { double *triangle_eval = UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); @@ -1169,7 +1067,8 @@ void PairUF3::compute(int eflag, int vflag) if (eflag) evdwl = *triangle_eval; - if (evflag) { ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); + if (evflag) { + ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); // Centroid stress 3-body term if (vflag_either && cvflag_atom) { double ric[3]; @@ -1267,12 +1166,12 @@ double PairUF3::memory_usage() bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ (num_of_elements+1)*3*sizeof(double); //min_cut_3b - for (int i=1; i < num_of_elements+1; i++){ - for (int j=i; j < num_of_elements+1; j++){ + for (int i=1; i < num_of_elements+1; i++) { + for (int j=i; j < num_of_elements+1; j++) { bytes += (double)2*n2b_knot[i][j].size()*sizeof(double); //n2b_knot bytes += (double)2*n2b_coeff[i][j].size()*sizeof(double); //n2b_coeff } - if (pot_3b){ + if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { bytes += (double)2*n3b_knot_matrix[i][j][k][0].size()*sizeof(double); @@ -1281,8 +1180,8 @@ double PairUF3::memory_usage() std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - for (int l=0; l < n3b_coeff_matrix[key].size(); l++){ - for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++){ + for (int l=0; l < n3b_coeff_matrix[key].size(); l++) { + for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++) { bytes += (double)2*n3b_coeff_matrix[key][l][m].size()*sizeof(double); //key = ijk //key = ikj @@ -1294,7 +1193,7 @@ double PairUF3::memory_usage() } for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++){ + for (int j = i; j < num_of_elements + 1; j++) { bytes += (double)2*UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } if (pot_3b) { From eb89c7a39254cc17b6e55c5e0001d4e79f9c60c9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:01:37 -0400 Subject: [PATCH 042/332] examples folder was moved --- doc/src/Packages_list.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index e86e43e9ce..2fd4086452 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -321,7 +321,7 @@ whether an extra library is needed to build and use the package: * - :ref:`ML-UF3 ` - quantum-fitted ultra fast potentials - :doc:`pair_style uf3 ` - - uf3 + - PACKAGES/uf3 - no * - :ref:`MOFFF ` - styles for `MOF-FF `_ force field From 392c3b6d65ba0ae97f9e5787bdbff282098bd164 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:02:07 -0400 Subject: [PATCH 043/332] manybody and single flag need to be changed from the default when 2-body/3-body is selected --- src/ML-UF3/pair_uf3.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 4fa87ba335..9403bc3648 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -85,10 +85,12 @@ void PairUF3::settings(int narg, char **arg) num_of_elements = atom->ntypes; if (nbody_flag == 2) { pot_3b = false; + manybody_flag = 0; n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; tot_pot_files = n2body_pot_files; } else if (nbody_flag == 3) { pot_3b = true; + single_enable = 0; n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); tot_pot_files = n2body_pot_files + n3body_pot_files; From a6e5c8b981236b933b2717d9447d41e32d2f2696 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:31:34 -0400 Subject: [PATCH 044/332] update more files and docs for .uf3 potential file extension also remove redundant files --- doc/src/pair_uf3.rst | 54 ++++---- potentials/{A_A.uf3_pot => A_A.uf3} | 0 potentials/{A_A_A.uf3_pot => A_A_A.uf3} | 0 potentials/README | 1 + unittest/force-styles/tests/A_A.uf3_pot | 7 - unittest/force-styles/tests/A_A_A.uf3_pot | 129 ------------------ .../force-styles/tests/manybody-pair-uf3.yaml | 8 +- 7 files changed, 32 insertions(+), 167 deletions(-) rename potentials/{A_A.uf3_pot => A_A.uf3} (100%) rename potentials/{A_A_A.uf3_pot => A_A_A.uf3} (100%) delete mode 100644 unittest/force-styles/tests/A_A.uf3_pot delete mode 100644 unittest/force-styles/tests/A_A_A.uf3_pot diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 38122bc982..49ca018b85 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -25,25 +25,25 @@ Examples .. code-block:: LAMMPS - pair_style uf3 3 1 - pair_coeff 1 1 Nb_Nb - pair_coeff 3b 1 1 1 Nb_Nb_Nb + pair_style uf3 3 + pair_coeff 1 1 Nb_Nb.uf3 + pair_coeff 3b 1 1 1 Nb_Nb_Nb.uf3 - pair_style uf3 2 2 - pair_coeff 1 1 Nb_Nb - pair_coeff 1 2 Nb_Sn - pair_coeff 2 2 Sn_Sn + pair_style uf3 2 + pair_coeff 1 1 Nb_Nb.uf3 + pair_coeff 1 2 Nb_Sn.uf3 + pair_coeff 2 2 Sn_Sn.uf3 - pair_style uf3 3 2 - pair_coeff 1 1 Nb_Nb - pair_coeff 1 2 Nb_Sn - pair_coeff 2 2 Sn_Sn - pair_style 3b 1 1 1 Nb_Nb_Nb - pair_style 3b 1 1 2 Nb_Nb_Sn - pair_style 3b 1 2 2 Nb_Sn_Sn - pair_style 3b 2 1 1 Sn_Nb_Nb - pair_style 3b 2 1 2 Sn_Nb_Sn - pair_style 3b 2 2 2 Sn_Sn_Sn + pair_style uf3 3 + pair_coeff 1 1 Nb_Nb.uf3 + pair_coeff 1 2 Nb_Sn.uf3 + pair_coeff 2 2 Sn_Sn.uf3 + pair_style 3b 1 1 1 Nb_Nb_Nb.uf3 + pair_style 3b 1 1 2 Nb_Nb_Sn.uf3 + pair_style 3b 1 2 2 Nb_Sn_Sn.uf3 + pair_style 3b 2 1 1 Sn_Nb_Nb.uf3 + pair_style 3b 2 1 2 Sn_Nb_Sn.uf3 + pair_style 3b 2 2 2 Sn_Sn_Sn.uf3 Description """"""""""" @@ -87,16 +87,16 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements .. code-block:: LAMMPS - pair_style uf3 3 2 - pair_coeff 1 1 A_A - pair_coeff 1 2 A_B - pair_coeff 2 2 B_B - pair_coeff 3b 1 1 1 A_A_A - pair_coeff 3b 1 1 2 A_A_B - pair_coeff 3b 1 2 2 A_B_B - pair_coeff 3b 2 1 1 B_A_A - pair_coeff 3b 2 1 2 B_A_B - pair_coeff 3b 2 2 2 B_B_B + pair_style uf3 3 + pair_coeff 1 1 A_A.uf3 + pair_coeff 1 2 A_B.uf3 + pair_coeff 2 2 B_B.uf3 + pair_coeff 3b 1 1 1 A_A_A.uf3 + pair_coeff 3b 1 1 2 A_A_B.uf3 + pair_coeff 3b 1 2 2 A_B_B.uf3 + pair_coeff 3b 2 1 1 B_A_A.uf3 + pair_coeff 3b 2 1 2 B_A_B.uf3 + pair_coeff 3b 2 2 2 B_B_B.uf3 If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the diff --git a/potentials/A_A.uf3_pot b/potentials/A_A.uf3 similarity index 100% rename from potentials/A_A.uf3_pot rename to potentials/A_A.uf3 diff --git a/potentials/A_A_A.uf3_pot b/potentials/A_A_A.uf3 similarity index 100% rename from potentials/A_A_A.uf3_pot rename to potentials/A_A_A.uf3 diff --git a/potentials/README b/potentials/README index 2cb4a383c5..2d6d4c172a 100644 --- a/potentials/README +++ b/potentials/README @@ -118,4 +118,5 @@ sw Stillinger-Weber potential tersoff Tersoff potential tersoff.mod modified Tersoff potential tersoff.zbl Tersoff with ZBL core +uf3 UF3 potential vashishta Vashishta 2-body and 3-body potential diff --git a/unittest/force-styles/tests/A_A.uf3_pot b/unittest/force-styles/tests/A_A.uf3_pot deleted file mode 100644 index a50b48bae9..0000000000 --- a/unittest/force-styles/tests/A_A.uf3_pot +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT -2B 0 3 nk -8.0 31 -0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 -27 -79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 -# diff --git a/unittest/force-styles/tests/A_A_A.uf3_pot b/unittest/force-styles/tests/A_A_A.uf3_pot deleted file mode 100644 index 18f79c3b8a..0000000000 --- a/unittest/force-styles/tests/A_A_A.uf3_pot +++ /dev/null @@ -1,129 +0,0 @@ -#UF3 POT -3B 0 3 nk -8.0 4.0 4.0 23 15 15 -0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -11 11 19 --1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -9.36844864368356e-06 1.9223644807676324e-05 1.9979026246524356e-05 3.627062812549574e-05 9.775578281629195e-06 -5.894357549683858e-06 6.470814473155067e-07 2.31805322174729e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00013804169495254125 0.0012238504051117233 0.01461439973735456 0.010197731078827295 0.009003775355755566 0.030381456320656558 0.024785731678029766 0.004637019267552505 -0.005938106654005813 -0.002605150959220643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 --2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 --7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.003917873880791907 -0.0007874629498581528 -2.4595030318112164e-05 -2.8508297646329816e-06 1.8504666071760445e-07 0.0001190800388356091 0.0035373487148805376 0.00037674157183609377 0.0012087894330956167 0.0009651695201594091 4.769364472898923e-05 0.0004612591073953361 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 -5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 -4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 -0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 -0.0016181071043329578 0.003179470547568356 0.008661622548635572 0.011071785334468471 0.004294892778359652 0.0017845979744737465 0.0034643761195723064 0.015112039067322293 0.022192108732694595 0.008134230944897397 0.0007595380961610584 1.6727218309602107e-05 0.00012823915020345735 0.0001971442066043176 0.0 0.0 0.0 0.0 0.0 -0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 -0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 -6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 -5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 -0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 -0.00018639122271027446 0.0034767153815636618 0.018231622622978436 0.0042988446466234575 0.05300133577632108 0.7250033316881788 0.4935009383219143 0.42606157195551264 1.5039118559972142 1.2303936880370434 0.22548363428435172 -0.30298333788301807 -0.13073656424500055 -0.010403074319359695 0.005059645288601829 0.0015181780063355998 0.0 0.0 0.0 -0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 --0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 --2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 -4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 -0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 -0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 --0.011510449622067839 -0.0007610595804959427 1.0172131902385016e-05 0.00448473230635448 0.2199020425072735 0.07466247888373397 0.21339517449435372 0.013531084627798973 0.04473458040783101 0.2378714243611067 0.10478901497777 0.37112701147924365 0.27817806337533985 -0.2385293501359752 -0.33578482057600856 -0.004009555340792723 0.0 0.0 0.0 -4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 --7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 -0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 -6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 --0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 -4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 --0.0008465335016788498 -9.208409992139663e-05 -1.1210629044433908e-05 0.004300763141885697 0.1800503541691201 0.016819879476467067 0.060737350690215776 0.042330087306607714 0.0007006095666399378 0.02251352126872946 0.011185142175963118 -0.02716513333374441 0.00952941322650142 0.02210443704516212 0.07011148238258197 0.057840211345517194 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -# diff --git a/unittest/force-styles/tests/manybody-pair-uf3.yaml b/unittest/force-styles/tests/manybody-pair-uf3.yaml index 8ba4a24e44..cd7fbb9196 100644 --- a/unittest/force-styles/tests/manybody-pair-uf3.yaml +++ b/unittest/force-styles/tests/manybody-pair-uf3.yaml @@ -1,6 +1,6 @@ --- lammps_version: 24 Mar 2022 -tags: generated +tags: date_generated: Tue Nov 28 14:51:03 2023 epsilon: 1e-09 skip_tests: @@ -12,10 +12,10 @@ pre_commands: ! | variable newton_bond delete post_commands: ! "" input_file: in.manybody -pair_style: uf3 3 8 +pair_style: uf3 3 pair_coeff: ! | - * * A_A.uf3_pot - 3b * * * A_A_A.uf3_pot + * * A_A.uf3 + 3b * * * A_A_A.uf3 extract: ! "" natoms: 64 init_vdwl: -76.14388662099438 From ecb5704f250f6b19779f8f28398701ef68c7fa51 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:32:26 -0400 Subject: [PATCH 045/332] some formatting and logic cleanup. --- src/ML-UF3/pair_uf3.cpp | 153 +++++++++++++++++++--------------------- 1 file changed, 71 insertions(+), 82 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 9403bc3648..240174e2c4 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -208,14 +208,11 @@ void PairUF3::allocate() void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", \ - potf_name, itype, jtype); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, jtype); - if (!platform::file_is_readable(potf_name)) - error->all(FLERR, "UF3: {} file is not readable", potf_name); - - FILE *fp; - fp = utils::open_potential(potf_name, lmp, nullptr); + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -224,62 +221,60 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ - {} word/s",potf_name,file_header.count()); + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " + "{} word/s",potf_name,file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ - files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" + "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n\ - nBody leading_trim trailing_trim type_of_knot_spacing\n\ - Found {}",temp_line); + error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n" + " nBody leading_trim trailing_trim type_of_knot_spacing\n" + " Found {}",temp_line); std::string nbody_on_file = fp2nd_line.next_string(); if (utils::strmatch(nbody_on_file,"2B")) utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); else - error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", - nbody_on_file); + error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - leading_trim=0\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "leading_trim=0"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - trailing_trim=3\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform " + "knot spacing",potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform " + "knot spacing",potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; - /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ - knot spacing");*/ + /*error->all(FLERR, "UF3: Current implementation only works with uniform " + " knot spacing");*/ } else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ - Found {} on the 2nd line of {} pot file",knot_type,potf_name); + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file",knot_type,potf_name); temp_line = txtfilereader.next_line(1); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 2) - error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line =>\n\ - Rij_CUTOFF NUM_OF_KNOTS\n\ - Found {} number/s",fp3rd_line.count()); + error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line => " + "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s",fp3rd_line.count()); //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); @@ -291,7 +286,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b,fp4th_line.count()); n2b_knot[itype][jtype].resize(num_knots_2b); @@ -333,11 +328,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", potf_name, itype, jtype, ktype); - if (!platform::file_is_readable(potf_name)) - error->all(FLERR, "UF3: {} file is not readable", potf_name); - - FILE *fp; - fp = utils::open_potential(potf_name, lmp, nullptr); + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -346,20 +338,20 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ - {} word/s",potf_name,file_header.count()); + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " + "{} word/s",potf_name,file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ - files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " + "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 3 words on 2nd line =>\n\ - nBody leading_trim trailing_trim type_of_knot_spacing\n\ - Found {}",temp_line); + error->all(FLERR, "UF3: Expected 3 words on 2nd line => " + "nBody leading_trim trailing_trim type_of_knot_spacing " + "Found {}",temp_line); std::string nbody_on_file = fp2nd_line.next_string(); @@ -372,38 +364,36 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - leading_trim=0\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "leading_trim=0\n"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - trailing_trim=3\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform " + "knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform " + "knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; - /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ - knot spacing");*/ } else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ - Found {} on the 2nd line of {} pot file",knot_type,potf_name); + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file",knot_type,potf_name); temp_line = txtfilereader.next_line(6); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 6) - error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line =>\n\ - Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ\n\ - Found {} number/s",fp3rd_line.count()); + error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line => " + "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " + "Found {} number/s",fp3rd_line.count()); double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); @@ -414,8 +404,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works \n\ - for 2rij=2rik!=rik"); + error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works " + "for 2rij=2rik!=rik"); } cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); @@ -507,25 +497,25 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name ValueTokenizer fp7th_line(temp_line); if (fp7th_line.count() != 3) - error->all(FLERR, "UF3: Expected 3 numbers on 7th line =>\n\ - SHAPE_OF_COEFF_MATRIX[I][J][K] \n\ - found {} numbers", fp7th_line.count()); + error->all(FLERR, "UF3: Expected 3 numbers on 7th line => " + "SHAPE_OF_COEFF_MATRIX[I][J][K] " + "found {} numbers", fp7th_line.count()); coeff_matrix_dim1 = fp7th_line.next_int(); coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and \n\ - coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " + "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and \n\ - coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " + "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and \n\ - coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " + "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); coeff_matrix_elements_len = coeff_matrix_dim3; @@ -541,8 +531,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, "UF3: Expected {} numbers on {}th line but found \n\ - {} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on {}th line but found " + "{} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } @@ -576,9 +566,8 @@ void PairUF3::uf3_read_pot_file(char *potf_name) { if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); - FILE *fp; - fp = utils::open_potential(potf_name, lmp, nullptr); - // if (fp) error->all(FLERR,"UF3: {} file not found",potf_name); + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) error->all(FLERR,"Cannot open UF3 potential file {}",potf_name); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -823,8 +812,8 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { if (setflag[i][j] != 1) - error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ - missing potential file for {}-{} interaction",i, j); + error->all(FLERR,"UF3: Not all 2-body UF potentials are set, " + "missing potential file for {}-{} interaction",i, j); } } if (pot_3b) { @@ -832,8 +821,8 @@ void PairUF3::create_bsplines() for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { if (setflag_3b[i][j][k] != 1) - error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ - missing potential file for {}-{}-{} interaction", i, j, k); + error->all(FLERR,"UF3: Not all 3-body UF potentials are set, " + "missing potential file for {}-{}-{} interaction", i, j, k); } } } @@ -1155,17 +1144,17 @@ double PairUF3::memory_usage() bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, //coeff_matrix_dim2, coeff_matrix_dim3, //coeff_matrix_elements_len - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + bytes += (double)(num_of_elements+1)*(num_of_elements+1)* (num_of_elements+1)*sizeof(double); //***setflag_3b bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + bytes += (double)(num_of_elements+1)*(num_of_elements+1)* (num_of_elements+1)*sizeof(double); //***cut_3b bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut_3b_list - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + bytes += (double)(num_of_elements+1)*(num_of_elements+1)* (num_of_elements+1)*3*sizeof(double); //min_cut_3b for (int i=1; i < num_of_elements+1; i++) { From 34f88843fa34040ca01243befeec251434fa6076 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 21:50:30 -0400 Subject: [PATCH 046/332] update example logs --- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 23 ++++++++--------- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 23 ++++++++--------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 25 ++++++++----------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 25 ++++++++----------- 4 files changed, 44 insertions(+), 52 deletions(-) diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 index 4dee5c5942..b1d413be3e 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,9 +43,7 @@ pair_style uf3 2 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing - +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing # # ============= Setup output @@ -64,6 +62,7 @@ velocity all create 300.0 2367804 loop geom fix 1 all nve run ${nsteps} run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -89,20 +88,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0345905 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0344829 on 1 procs for 100 steps with 128 atoms -Performance: 124.890 ns/day, 0.192 hours/ns, 2890.965 timesteps/s, 370.044 katom-step/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 125.280 ns/day, 0.192 hours/ns, 2899.990 timesteps/s, 371.199 katom-step/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 96.36 +Pair | 0.033254 | 0.033254 | 0.033254 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00068797 | 0.00068797 | 0.00068797 | 0.0 | 1.99 -Output | 0.00015217 | 0.00015217 | 0.00015217 | 0.0 | 0.44 -Modify | 0.00019786 | 0.00019786 | 0.00019786 | 0.0 | 0.57 -Other | | 0.0002224 | | | 0.64 +Comm | 0.00069442 | 0.00069442 | 0.00069442 | 0.0 | 2.01 +Output | 0.0001137 | 0.0001137 | 0.0001137 | 0.0 | 0.33 +Modify | 0.0002176 | 0.0002176 | 0.0002176 | 0.0 | 0.63 +Other | | 0.0002033 | | | 0.59 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 index 10936a977c..fa1455369b 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,9 +43,7 @@ pair_style uf3 2 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing - +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing # # ============= Setup output @@ -64,6 +62,7 @@ velocity all create 300.0 2367804 loop geom fix 1 all nve run ${nsteps} run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -89,20 +88,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0104225 on 4 procs for 100 steps with 128 atoms +Loop time of 0.00969615 on 4 procs for 100 steps with 128 atoms -Performance: 414.488 ns/day, 0.058 hours/ns, 9594.626 timesteps/s, 1.228 Matom-step/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 445.538 ns/day, 0.054 hours/ns, 10313.372 timesteps/s, 1.320 Matom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0076422 | 0.0077975 | 0.0081692 | 0.2 | 74.81 +Pair | 0.0075573 | 0.0076696 | 0.007725 | 0.1 | 79.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.001954 | 0.0022765 | 0.0024447 | 0.4 | 21.84 -Output | 7.7086e-05 | 8.2565e-05 | 9.3188e-05 | 0.0 | 0.79 -Modify | 4.8524e-05 | 5.011e-05 | 5.1759e-05 | 0.0 | 0.48 -Other | | 0.0002159 | | | 2.07 +Comm | 0.0017105 | 0.0017634 | 0.0018792 | 0.2 | 18.19 +Output | 6.7305e-05 | 7.2505e-05 | 8.2576e-05 | 0.0 | 0.75 +Modify | 4.551e-05 | 4.8142e-05 | 5.4109e-05 | 0.0 | 0.50 +Other | | 0.0001425 | | | 1.47 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 index 3e95eb6055..f8c3dd8af6 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,13 +43,10 @@ pair_style uf3 3 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing -pair_coeff 3b 1 1 1 W_W_W.uf3 +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform - knot spacing +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 @@ -97,20 +94,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.478107 on 1 procs for 100 steps with 128 atoms +Loop time of 0.477708 on 1 procs for 100 steps with 128 atoms -Performance: 9.036 ns/day, 2.656 hours/ns, 209.158 timesteps/s, 26.772 katom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9.043 ns/day, 2.654 hours/ns, 209.333 timesteps/s, 26.795 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 99.66 +Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00082433 | 0.00082433 | 0.00082433 | 0.0 | 0.17 -Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 -Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.05 -Other | | 0.0003635 | | | 0.08 +Comm | 0.0007585 | 0.0007585 | 0.0007585 | 0.0 | 0.16 +Output | 0.00016112 | 0.00016112 | 0.00016112 | 0.0 | 0.03 +Modify | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.04 +Other | | 0.0002393 | | | 0.05 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 index 330a69ea40..6dc5283901 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,13 +43,10 @@ pair_style uf3 3 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing -pair_coeff 3b 1 1 1 W_W_W.uf3 +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform - knot spacing +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 @@ -97,20 +94,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.135192 on 4 procs for 100 steps with 128 atoms +Loop time of 0.130504 on 4 procs for 100 steps with 128 atoms -Performance: 31.955 ns/day, 0.751 hours/ns, 739.688 timesteps/s, 94.680 katom-step/s -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 33.102 ns/day, 0.725 hours/ns, 766.258 timesteps/s, 98.081 katom-step/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11876 | 0.12259 | 0.13092 | 1.4 | 90.68 +Pair | 0.1177 | 0.12008 | 0.12246 | 0.7 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0035898 | 0.011903 | 0.015736 | 4.5 | 8.80 -Output | 0.00016067 | 0.00018114 | 0.00023041 | 0.0 | 0.13 -Modify | 9.9574e-05 | 0.00011041 | 0.00012152 | 0.0 | 0.08 -Other | | 0.0004092 | | | 0.30 +Comm | 0.0074641 | 0.0098397 | 0.012226 | 2.4 | 7.54 +Output | 0.00012713 | 0.00013807 | 0.0001675 | 0.0 | 0.11 +Modify | 8.7486e-05 | 9.3752e-05 | 0.00010061 | 0.0 | 0.07 +Other | | 0.0003502 | | | 0.27 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 From 7c3ac315077f6bc6ae2733dc5893ab388e28f3ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 21:50:40 -0400 Subject: [PATCH 047/332] remove dead code --- src/KOKKOS/pair_uf3_kokkos.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 38a820a08f..7c524b8d61 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -948,8 +948,6 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, F_FLOAT fpair = 0; const int i = d_ilist[ii]; - - const tagint itag = tag[i]; const int itype = type[i]; const X_FLOAT xtmp = x(i, 0); const X_FLOAT ytmp = x(i, 1); @@ -966,8 +964,6 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors_short(i, jj); j &= NEIGHMASK; - const tagint jtag = tag[j]; - const int jtype = type[j]; const X_FLOAT delx = xtmp - x(j, 0); From 379e212135c04e17ebb8a754cf2cbf4b59797c02 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 22:05:27 -0400 Subject: [PATCH 048/332] add system error message with failure to open potential --- src/ML-UF3/pair_uf3.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 240174e2c4..6bf2452d26 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -212,7 +212,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, jtype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); + if (!fp) + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -329,7 +330,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name potf_name, itype, jtype, ktype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); + if (!fp) + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -559,7 +561,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name setflag_3b[itype][jtype][ktype] = 1; setflag_3b[itype][ktype][jtype] = 1; - } void PairUF3::uf3_read_pot_file(char *potf_name) @@ -567,7 +568,8 @@ void PairUF3::uf3_read_pot_file(char *potf_name) if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) error->all(FLERR,"Cannot open UF3 potential file {}",potf_name); + if (!fp) + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; From 3aae2d0c4b8597d024f83718b114014efa31438b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 22:08:36 -0400 Subject: [PATCH 049/332] apply clang-format --- src/ML-UF3/pair_uf3.cpp | 399 ++++++++++++++++++++++------------------ 1 file changed, 220 insertions(+), 179 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 6bf2452d26..cbde78a43f 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -79,7 +79,8 @@ void PairUF3::settings(int narg, char **arg) { if (narg != 1) - error->all(FLERR, "Invalid number of arguments for pair_style uf3" + error->all(FLERR, + "Invalid number of arguments for pair_style uf3" " Are you using a 2-body or 2 & 3-body UF potential?"); nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); num_of_elements = atom->ntypes; @@ -105,30 +106,25 @@ void PairUF3::coeff(int narg, char **arg) { if (!allocated) allocate(); - if (narg != 3 && narg != 5) - error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); int ilo, ihi, jlo, jhi, klo, khi; if (narg == 3) { utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - uf3_read_pot_file(i,j,arg[2]); - } + for (int j = MAX(jlo, i); j <= jhi; j++) uf3_read_pot_file(i, j, arg[2]); } } else if (narg == 5) { utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); - if (!utils::strmatch(arg[0],"^3b$")) + if (!utils::strmatch(arg[0], "^3b$")) error->all(FLERR, "Pair style uf3 3-body terms require the first argument to be 3b"); for (int i = ilo; i <= ihi; i++) { for (int j = jlo; j <= jhi; j++) { - for (int k = MAX(klo, jlo); k <= khi; k++) { - uf3_read_pot_file(i,j,k,arg[4]); - } + for (int k = MAX(klo, jlo); k <= khi; k++) uf3_read_pot_file(i, j, k, arg[4]); } } } @@ -150,7 +146,8 @@ void PairUF3::allocate() memory->create(cut, num_of_elements + 1, num_of_elements + 1, "pair:cut"); //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing - memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); + memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, + "pair:knot_spacing_2b"); // Contains knot_vect of 2-body potential for type i and j n2b_knot.resize(num_of_elements + 1); @@ -173,12 +170,11 @@ void PairUF3::allocate() memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); // Contains info about minimum 3-body cutoff distance for type i, j and k memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, - "pair:min_cut_3b"); - //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) - //1 = non-uniform knot spacing - memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:knot_spacing_3b"); - + "pair:min_cut_3b"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:knot_spacing_3b"); // setting cut_3b and setflag = 0 for (int i = 1; i < num_of_elements + 1; i++) { @@ -209,7 +205,8 @@ void PairUF3::allocate() void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, jtype); + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, + jtype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -222,60 +219,74 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " - "{} word/s",potf_name,file_header.count()); + error->all(FLERR, + "UF3: Expected only two words on 1st line of {} but found " + "{} word/s", + potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" + "files contain '#UF3 POT'. Found {} in the header", + potf_name, temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n" - " nBody leading_trim trailing_trim type_of_knot_spacing\n" - " Found {}",temp_line); + error->all(FLERR, + "UF3: Expected 4 words on 2nd line =>\n" + " nBody leading_trim trailing_trim type_of_knot_spacing\n" + " Found {}", + temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file,"2B")) - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); + if (utils::strmatch(nbody_on_file, "2B")) + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); else error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "leading_trim=0"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "leading_trim=0"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "trailing_trim=3"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform " - "knot spacing",potf_name); + if (utils::strmatch(knot_type, "uk")) { + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with uniform " + "knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; - } - else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform " - "knot spacing",potf_name); + } else if (utils::strmatch(knot_type, "nk")) { + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with non-uniform " + "knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; /*error->all(FLERR, "UF3: Current implementation only works with uniform " " knot spacing");*/ - } - else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " - "Found {} on the 2nd line of {} pot file",knot_type,potf_name); + } else + error->all(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file", + knot_type, potf_name); temp_line = txtfilereader.next_line(1); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 2) - error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line => " - "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s",fp3rd_line.count()); + error->all(FLERR, + "UF3: Expected only 2 numbers on 3rd line => " + "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s", + fp3rd_line.count()); //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); @@ -287,8 +298,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", - num_knots_2b,fp4th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b, + fp4th_line.count()); n2b_knot[itype][jtype].resize(num_knots_2b); n2b_knot[jtype][itype].resize(num_knots_2b); @@ -305,8 +316,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_of_coeff_2b) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", - num_of_coeff_2b, fp6th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_of_coeff_2b, + fp6th_line.count()); n2b_coeff[itype][jtype].resize(num_of_coeff_2b); n2b_coeff[jtype][itype].resize(num_of_coeff_2b); @@ -321,13 +332,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) } setflag[itype][jtype] = 1; setflag[jtype][itype] = 1; + fclose(fp); } - void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", - potf_name, itype, jtype, ktype); + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", potf_name, itype, + jtype, ktype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -340,74 +351,88 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " - "{} word/s",potf_name,file_header.count()); + error->all(FLERR, + "UF3: Expected only two words on 1st line of {} but found " + "{} word/s", + potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " - "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " + "files contain '#UF3 POT'. Found {} in the header", + potf_name, temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 3 words on 2nd line => " - "nBody leading_trim trailing_trim type_of_knot_spacing " - "Found {}",temp_line); + error->all(FLERR, + "UF3: Expected 3 words on 2nd line => " + "nBody leading_trim trailing_trim type_of_knot_spacing " + "Found {}", + temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file,"3B")) - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n",potf_name); + if (utils::strmatch(nbody_on_file, "3B")) + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); else - error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", - nbody_on_file); + error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "leading_trim=0\n"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "leading_trim=0\n"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "trailing_trim=3\n"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform " - "knot spacing\n",potf_name); + if (utils::strmatch(knot_type, "uk")) { + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with uniform " + "knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; - } - else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform " - "knot spacing\n",potf_name); + } else if (utils::strmatch(knot_type, "nk")) { + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with non-uniform " + "knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; - } - else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " - "Found {} on the 2nd line of {} pot file",knot_type,potf_name); + } else + error->all(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file", + knot_type, potf_name); temp_line = txtfilereader.next_line(6); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 6) - error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line => " - "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " - "Found {} number/s",fp3rd_line.count()); + error->all(FLERR, + "UF3: Expected only 6 numbers on 3rd line => " + "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " + "Found {} number/s", + fp3rd_line.count()); double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); double cut3b_rik = fp3rd_line.next_double(); if (cut3b_rij != cut3b_rik) { - error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); + error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); } if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works " - "for 2rij=2rik!=rik"); + error->all(FLERR, + "UF3: 2rij=2rik!=rik, Current implementation only works " + "for 2rij=2rik!=rik"); } cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); @@ -421,9 +446,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_3b_jk) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", - num_knots_3b_jk, fp4th_line.count()); - + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, + fp4th_line.count()); n3b_knot_matrix[itype][jtype][ktype].resize(3); n3b_knot_matrix[itype][ktype][jtype].resize(3); @@ -433,91 +457,96 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name for (int i = 0; i < num_knots_3b_jk; i++) { n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][0][i] = - n3b_knot_matrix[itype][jtype][ktype][0][i]; + n3b_knot_matrix[itype][ktype][jtype][0][i] = n3b_knot_matrix[itype][jtype][ktype][0][i]; } min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; - //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance + //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", - potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][0], - itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][0]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", potf_name, itype, + jtype, ktype, min_cut_3b[itype][jtype][ktype][0], itype, ktype, jtype, + min_cut_3b[itype][ktype][jtype][0]); int num_knots_3b_ik = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ik); ValueTokenizer fp5th_line(temp_line); if (fp5th_line.count() != num_knots_3b_ik) - error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", - num_knots_3b_ik, fp5th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", num_knots_3b_ik, + fp5th_line.count()); n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); for (int i = 0; i < num_knots_3b_ik; i++) { - n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][2][i] = - n3b_knot_matrix[itype][jtype][ktype][1][i]; - } + n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][2][i] = n3b_knot_matrix[itype][jtype][ktype][1][i]; + } min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; - //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance + //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", - potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][1], - itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][2]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", potf_name, itype, + jtype, ktype, min_cut_3b[itype][jtype][ktype][1], itype, ktype, jtype, + min_cut_3b[itype][ktype][jtype][2]); int num_knots_3b_ij = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", - num_knots_3b_ij, fp5th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_knots_3b_ij, + fp5th_line.count()); n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); for (int i = 0; i < num_knots_3b_ij; i++) { n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][1][i] = - n3b_knot_matrix[itype][jtype][ktype][2][i]; - } + n3b_knot_matrix[itype][ktype][jtype][1][i] = n3b_knot_matrix[itype][jtype][ktype][2][i]; + } min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance + //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", - potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][2], - itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][1]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", potf_name, itype, + jtype, ktype, min_cut_3b[itype][jtype][ktype][2], itype, ktype, jtype, + min_cut_3b[itype][ktype][jtype][1]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); if (fp7th_line.count() != 3) - error->all(FLERR, "UF3: Expected 3 numbers on 7th line => " - "SHAPE_OF_COEFF_MATRIX[I][J][K] " - "found {} numbers", fp7th_line.count()); + error->all(FLERR, + "UF3: Expected 3 numbers on 7th line => " + "SHAPE_OF_COEFF_MATRIX[I][J][K] " + "found {} numbers", + fp7th_line.count()); coeff_matrix_dim1 = fp7th_line.next_int(); coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " - "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); + error->all(FLERR, + "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " + "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", + potf_name); if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " - "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, + "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " + "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1", + potf_name); if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " - "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, + "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " + "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1", + potf_name); coeff_matrix_elements_len = coeff_matrix_dim3; @@ -533,8 +562,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, "UF3: Expected {} numbers on {}th line but found " - "{} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on {}th line but found {} numbers", + coeff_matrix_elements_len, line_count + 8, coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } @@ -561,6 +590,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name setflag_3b[itype][jtype][ktype] = 1; setflag_3b[itype][ktype][jtype] = 1; + fclose(fp); } void PairUF3::uf3_read_pot_file(char *potf_name) @@ -681,12 +711,15 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; } - min_cut_3b[temp_type1][temp_type2][temp_type3][0] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][0] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; + min_cut_3b[temp_type1][temp_type2][temp_type3][0] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][0] = + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", - potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][0], - temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][0]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", potf_name, + temp_type1, temp_type2, temp_type3, + min_cut_3b[temp_type1][temp_type2][temp_type3][0], temp_type1, temp_type3, + temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][0]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -699,12 +732,15 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; } - min_cut_3b[temp_type1][temp_type2][temp_type3][1] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][2] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; + min_cut_3b[temp_type1][temp_type2][temp_type3][1] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][2] = + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", - potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][1], - temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", potf_name, + temp_type1, temp_type2, temp_type3, + min_cut_3b[temp_type1][temp_type2][temp_type3][1], temp_type1, temp_type3, + temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -717,12 +753,15 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; } - min_cut_3b[temp_type1][temp_type2][temp_type3][2] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][1] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; + min_cut_3b[temp_type1][temp_type2][temp_type3][2] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][1] = + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", - potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][2], - temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", potf_name, + temp_type1, temp_type2, temp_type3, + min_cut_3b[temp_type1][temp_type2][temp_type3][2], temp_type1, temp_type3, + temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -774,6 +813,7 @@ void PairUF3::uf3_read_pot_file(char *potf_name) FLERR, "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", potf_name); + fclose(fp); } /* ---------------------------------------------------------------------- @@ -814,8 +854,10 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { if (setflag[i][j] != 1) - error->all(FLERR,"UF3: Not all 2-body UF potentials are set, " - "missing potential file for {}-{} interaction",i, j); + error->all(FLERR, + "UF3: Not all 2-body UF potentials are set, " + "missing potential file for {}-{} interaction", + i, j); } } if (pot_3b) { @@ -823,8 +865,10 @@ void PairUF3::create_bsplines() for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { if (setflag_3b[i][j][k] != 1) - error->all(FLERR,"UF3: Not all 3-body UF potentials are set, " - "missing potential file for {}-{}-{} interaction", i, j, k); + error->all(FLERR, + "UF3: Not all 3-body UF potentials are set, " + "missing potential file for {}-{}-{} interaction", + i, j, k); } } } @@ -832,21 +876,19 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], - knot_spacing_type_2b[i][j]); + UFBS2b[i][j] = + uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], knot_spacing_type_2b[i][j]); UFBS2b[j][i] = UFBS2b[i][j]; } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = - uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], - knot_spacing_type_3b[i][j][k]); + UFBS3b[i][j][k] = uf3_triplet_bspline( + lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); - UFBS3b[i][k][j] = - uf3_triplet_bspline(lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], - knot_spacing_type_3b[i][k][j]); + UFBS3b[i][k][j] = uf3_triplet_bspline( + lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); } } } @@ -1004,8 +1046,8 @@ void PairUF3::compute(int eflag, int vflag) ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && - (rik >= min_cut_3b[itype][jtype][ktype][1])) { + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; @@ -1139,43 +1181,43 @@ double PairUF3::memory_usage() bytes = 0; - bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, - //n2body_pot_files, n3body_pot_files, - //tot_pot_files; + bytes += (double) 5 * sizeof(double); //num_of_elements, nbody_flag, + //n2body_pot_files, n3body_pot_files, + //tot_pot_files; - bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, - //coeff_matrix_dim2, coeff_matrix_dim3, - //coeff_matrix_elements_len - bytes += (double)(num_of_elements+1)*(num_of_elements+1)* - (num_of_elements+1)*sizeof(double); //***setflag_3b + bytes += (double) 5 * sizeof(double); //bsplines_created, coeff_matrix_dim1, + //coeff_matrix_dim2, coeff_matrix_dim3, + //coeff_matrix_elements_len + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //***setflag_3b - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut - bytes += (double)(num_of_elements+1)*(num_of_elements+1)* - (num_of_elements+1)*sizeof(double); //***cut_3b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //***cut_3b - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut_3b_list + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut_3b_list - bytes += (double)(num_of_elements+1)*(num_of_elements+1)* - (num_of_elements+1)*3*sizeof(double); //min_cut_3b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * + sizeof(double); //min_cut_3b - for (int i=1; i < num_of_elements+1; i++) { - for (int j=i; j < num_of_elements+1; j++) { - bytes += (double)2*n2b_knot[i][j].size()*sizeof(double); //n2b_knot - bytes += (double)2*n2b_coeff[i][j].size()*sizeof(double); //n2b_coeff + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + bytes += (double) 2 * n2b_knot[i][j].size() * sizeof(double); //n2b_knot + bytes += (double) 2 * n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double)2*n3b_knot_matrix[i][j][k][0].size()*sizeof(double); - bytes += (double)2*n3b_knot_matrix[i][j][k][1].size()*sizeof(double); - bytes += (double)2*n3b_knot_matrix[i][j][k][2].size()*sizeof(double); + bytes += (double) 2 * n3b_knot_matrix[i][j][k][0].size() * sizeof(double); + bytes += (double) 2 * n3b_knot_matrix[i][j][k][1].size() * sizeof(double); + bytes += (double) 2 * n3b_knot_matrix[i][j][k][2].size() * sizeof(double); std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - for (int l=0; l < n3b_coeff_matrix[key].size(); l++) { - for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++) { - bytes += (double)2*n3b_coeff_matrix[key][l][m].size()*sizeof(double); + for (int l = 0; l < n3b_coeff_matrix[key].size(); l++) { + for (int m = 0; m < n3b_coeff_matrix[key][l].size(); m++) { + bytes += (double) 2 * n3b_coeff_matrix[key][l][m].size() * sizeof(double); //key = ijk //key = ikj } @@ -1187,19 +1229,18 @@ double PairUF3::memory_usage() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double)2*UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] + bytes += (double) 2 * UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double)2*UFBS3b[i][j][k].memory_usage(); + bytes += (double) 2 * UFBS3b[i][j][k].memory_usage(); } } } } - bytes += (double)(maxshort+1)*sizeof(int); //neighshort, maxshort + bytes += (double) (maxshort + 1) * sizeof(int); //neighshort, maxshort return bytes; } - From 2219e764cec7ab8113771b15f1ce641329f3f31e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 22:26:50 -0400 Subject: [PATCH 050/332] call utils::logmesg() only on rank 0, use c++ string comparisons, remove debug comments --- src/ML-UF3/pair_uf3.cpp | 76 ++++++++++++++++++----------------------- 1 file changed, 34 insertions(+), 42 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index cbde78a43f..a46268092c 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -241,9 +241,10 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file, "2B")) - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); - else + if (nbody_on_file == "2B") { + if (comm->me == 0) + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); + } else error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); @@ -258,25 +259,23 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) "trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type, "uk")) { - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with uniform " - "knot spacing", - potf_name); + if (knot_type == "uk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with uniform knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; - } else if (utils::strmatch(knot_type, "nk")) { - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with non-uniform " - "knot spacing", - potf_name); + } else if (knot_type == "nk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with non-uniform knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; - /*error->all(FLERR, "UF3: Current implementation only works with uniform " - " knot spacing");*/ } else error->all(FLERR, - "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " "Found {} on the 2nd line of {} pot file", knot_type, potf_name); @@ -337,8 +336,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", potf_name, itype, - jtype, ktype); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", + potf_name, itype, jtype, ktype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -374,35 +374,32 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file, "3B")) - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); - else + if (nbody_on_file == "3B") { + if (comm->me == 0) + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); + } else error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "leading_trim=0\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for leading_trim=0"); if (trailing_trim != 3) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "trailing_trim=3\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type, "uk")) { - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with uniform " - "knot spacing\n", - potf_name); + if (knot_type == "uk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with uniform knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; - } else if (utils::strmatch(knot_type, "nk")) { - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with non-uniform " - "knot spacing\n", - potf_name); + } else if (knot_type == "nk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with non-uniform knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; } else @@ -628,7 +625,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[temp_type1][temp_type2] = fp3rd_line.next_double(); - // if(comm->me==0) utils::logmesg(lmp,"UF3: Cutoff {}\n",cutsq[temp_type1][temp_type2]); cut[temp_type2][temp_type1] = cut[temp_type1][temp_type2]; int temp_line_len = fp3rd_line.next_int(); @@ -649,18 +645,14 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line_len = fp5th_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); - // utils::logmesg(lmp,"UF3:11 {}",temp_line); ValueTokenizer fp6th_line(temp_line); - // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",temp_line_len); n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); for (int k = 0; k < temp_line_len; k++) { n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); n2b_coeff[temp_type2][temp_type1][k] = n2b_coeff[temp_type1][temp_type2][k]; - // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][k]); } - // for(int i=0;ime==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][i]); if (n2b_knot[temp_type1][temp_type2].size() != n2b_coeff[temp_type1][temp_type2].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); From 6bdf9819427fc43b780b1b1f43d556d2b7d79ecf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:08:51 -0400 Subject: [PATCH 051/332] don't use pow() function for simple square --- src/ML-UF3/uf3_bspline_basis2.cpp | 42 +++++++++++++++---------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp index fb345cc10b..7c16ab79d0 100644 --- a/src/ML-UF3/uf3_bspline_basis2.cpp +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -14,10 +14,10 @@ #include "uf3_bspline_basis2.h" -#include "utils.h" -#include +#include "math_special.h" using namespace LAMMPS_NS; +using MathSpecial::square; // Constructor // Initializes coefficients and knots @@ -28,45 +28,45 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double double c0, c1, c2; - c0 = coefficient * - (pow(knots[0], 2) / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c0 = coefficient + * (square(knots[0]) + / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); c1 = coefficient * - (-2 * knots[0] / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (-2.0 * knots[0] / + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); c2 = coefficient * - (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (1.0 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); c0 = coefficient * (-knots[1] * knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - knots[0] * knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); c1 = coefficient * (knots[1] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[0] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) + knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); c2 = coefficient * - (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - - 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (-1.0 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1.0 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); c0 = coefficient * - (pow(knots[3], 2) / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (square(knots[3]) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); c1 = coefficient * - (-2 * knots[3] / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (-2.0 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); c2 = coefficient * - (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (1.0 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); From 584137f104f8dda43d24a6b1b3c875674e43f3f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:36:13 -0400 Subject: [PATCH 052/332] remove num_of_elements class variable, just use local copy of atom->ntypes --- src/KOKKOS/pair_uf3_kokkos.cpp | 3 +++ src/ML-UF3/pair_uf3.cpp | 7 ++++--- src/ML-UF3/pair_uf3.h | 2 +- 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 7c524b8d61..067f3200a0 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -207,6 +207,7 @@ template double PairUF3Kokkos::init_one(int i, in template void PairUF3Kokkos::create_coefficients() { + const int num_of_elements = atom->ntypes; coefficients_created = 1; /*for (int i = 1; i < num_of_elements + 1; i++) { @@ -266,6 +267,7 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { + const int num_of_elements = atom->ntypes; // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -356,6 +358,7 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { + const int num_of_elements = atom->ntypes; // Init interaction map for 3B Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index a46268092c..a286a01b7d 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -83,7 +83,7 @@ void PairUF3::settings(int narg, char **arg) "Invalid number of arguments for pair_style uf3" " Are you using a 2-body or 2 & 3-body UF potential?"); nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); - num_of_elements = atom->ntypes; + const int num_of_elements = atom->ntypes; if (nbody_flag == 2) { pot_3b = false; manybody_flag = 0; @@ -133,6 +133,7 @@ void PairUF3::coeff(int narg, char **arg) void PairUF3::allocate() { allocated = 1; + const int num_of_elements = atom->ntypes; // Contains info about wether UF potential were found for type i and j memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); @@ -842,6 +843,7 @@ double PairUF3::init_one(int i /*i*/, int /*j*/ j) void PairUF3::create_bsplines() { + const int num_of_elements = atom->ntypes; bsplines_created = 1; for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { @@ -1169,10 +1171,9 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double PairUF3::memory_usage() { + const int num_of_elements = atom->ntypes; double bytes = Pair::memory_usage(); - bytes = 0; - bytes += (double) 5 * sizeof(double); //num_of_elements, nbody_flag, //n2body_pot_files, n3body_pot_files, //tot_pot_files; diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 79627e0def..d3e988cc1e 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -53,7 +53,7 @@ class PairUF3 : public Pair { void uf3_read_pot_file(char *potf_name); void uf3_read_pot_file(int i, int j, char *potf_name); void uf3_read_pot_file(int i, int j, int k, char *potf_name); - int num_of_elements, nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; + int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; bool pot_3b; From c5262873b0e491b6c132005628290495f060028a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:36:57 -0400 Subject: [PATCH 053/332] initialize all class pointers to null, delete all allocated storage --- src/ML-UF3/pair_uf3.cpp | 6 +++++- src/ML-UF3/uf3_triplet_bspline.cpp | 3 ++- 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index a286a01b7d..f9bf8fdbf7 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -40,7 +40,9 @@ using MathConst::THIRD; /* ---------------------------------------------------------------------- */ -PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) +PairUF3::PairUF3(LAMMPS *lmp) : + Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), + cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) { single_enable = 1; // 1 if single() routine exists restartinfo = 0; // 1 if pair style writes restart info @@ -60,6 +62,7 @@ PairUF3::~PairUF3() memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(cut); + memory->destroy(knot_spacing_type_2b); if (pot_3b) { memory->destroy(setflag_3b); @@ -67,6 +70,7 @@ PairUF3::~PairUF3() memory->destroy(cut_3b_list); memory->destroy(min_cut_3b); memory->destroy(neighshort); + memory->destroy(knot_spacing_type_3b); } } } diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp index d9199d301c..a2087bd3a1 100644 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -13,7 +13,7 @@ #include "uf3_triplet_bspline.h" #include "error.h" -#include + #include using namespace LAMMPS_NS; @@ -306,6 +306,7 @@ int uf3_triplet_bspline::get_starting_index_nonuniform(const std::vector } } } + return -1; } double uf3_triplet_bspline::memory_usage() From 1fff0a33fce72c1f0451e3a01f732ff9fbdd4f39 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:37:22 -0400 Subject: [PATCH 054/332] drop log messages --- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 22 +++--- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 22 +++--- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 26 +++--- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 28 +++---- src/KOKKOS/pair_uf3_kokkos.cpp | 4 +- src/ML-UF3/pair_uf3.cpp | 79 +------------------ 6 files changed, 43 insertions(+), 138 deletions(-) diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 index b1d413be3e..743e1a1e97 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,9 +41,7 @@ mass 1 183.84 pair_style uf3 2 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing + # # ============= Setup output @@ -88,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0344829 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0333361 on 1 procs for 100 steps with 128 atoms -Performance: 125.280 ns/day, 0.192 hours/ns, 2899.990 timesteps/s, 371.199 katom-step/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 129.589 ns/day, 0.185 hours/ns, 2999.749 timesteps/s, 383.968 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.033254 | 0.033254 | 0.033254 | 0.0 | 96.44 +Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00069442 | 0.00069442 | 0.00069442 | 0.0 | 2.01 -Output | 0.0001137 | 0.0001137 | 0.0001137 | 0.0 | 0.33 -Modify | 0.0002176 | 0.0002176 | 0.0002176 | 0.0 | 0.63 -Other | | 0.0002033 | | | 0.59 +Comm | 0.00067389 | 0.00067389 | 0.00067389 | 0.0 | 2.02 +Output | 9.6021e-05 | 9.6021e-05 | 9.6021e-05 | 0.0 | 0.29 +Modify | 0.00019596 | 0.00019596 | 0.00019596 | 0.0 | 0.59 +Other | | 0.0001652 | | | 0.50 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 index fa1455369b..3814e71f4e 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,9 +41,7 @@ mass 1 183.84 pair_style uf3 2 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing + # # ============= Setup output @@ -88,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.00969615 on 4 procs for 100 steps with 128 atoms +Loop time of 0.0147453 on 4 procs for 100 steps with 128 atoms -Performance: 445.538 ns/day, 0.054 hours/ns, 10313.372 timesteps/s, 1.320 Matom-step/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 292.975 ns/day, 0.082 hours/ns, 6781.825 timesteps/s, 868.074 katom-step/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0075573 | 0.0076696 | 0.007725 | 0.1 | 79.10 +Pair | 0.0086489 | 0.010103 | 0.0115 | 1.4 | 68.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0017105 | 0.0017634 | 0.0018792 | 0.2 | 18.19 -Output | 6.7305e-05 | 7.2505e-05 | 8.2576e-05 | 0.0 | 0.75 -Modify | 4.551e-05 | 4.8142e-05 | 5.4109e-05 | 0.0 | 0.50 -Other | | 0.0001425 | | | 1.47 +Comm | 0.0027662 | 0.0041052 | 0.0055079 | 2.1 | 27.84 +Output | 0.00012555 | 0.0001367 | 0.00015958 | 0.0 | 0.93 +Modify | 6.4367e-05 | 7.9187e-05 | 9.3374e-05 | 0.0 | 0.54 +Other | | 0.000321 | | | 2.18 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 index f8c3dd8af6..014ef3df49 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,15 +41,7 @@ mass 1 183.84 pair_style uf3 3 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 -UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 -UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing -UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 +pair_coeff 3b 1 1 1 W_W_W.uf3 # # ============= Setup output @@ -94,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.477708 on 1 procs for 100 steps with 128 atoms +Loop time of 0.48771 on 1 procs for 100 steps with 128 atoms -Performance: 9.043 ns/day, 2.654 hours/ns, 209.333 timesteps/s, 26.795 katom-step/s +Performance: 8.858 ns/day, 2.709 hours/ns, 205.040 timesteps/s, 26.245 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 99.72 +Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0007585 | 0.0007585 | 0.0007585 | 0.0 | 0.16 -Output | 0.00016112 | 0.00016112 | 0.00016112 | 0.0 | 0.03 -Modify | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.04 -Other | | 0.0002393 | | | 0.05 +Comm | 0.00078 | 0.00078 | 0.00078 | 0.0 | 0.16 +Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.04 +Modify | 0.00020794 | 0.00020794 | 0.00020794 | 0.0 | 0.04 +Other | | 0.0002902 | | | 0.06 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 index 6dc5283901..3dfbf8e5d7 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,15 +41,7 @@ mass 1 183.84 pair_style uf3 3 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 -UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 -UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing -UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 +pair_coeff 3b 1 1 1 W_W_W.uf3 # # ============= Setup output @@ -94,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.130504 on 4 procs for 100 steps with 128 atoms +Loop time of 0.2463 on 4 procs for 100 steps with 128 atoms -Performance: 33.102 ns/day, 0.725 hours/ns, 766.258 timesteps/s, 98.081 katom-step/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 17.540 ns/day, 1.368 hours/ns, 406.010 timesteps/s, 51.969 katom-step/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.1177 | 0.12008 | 0.12246 | 0.7 | 92.01 +Pair | 0.12087 | 0.18077 | 0.24119 | 13.8 | 73.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0074641 | 0.0098397 | 0.012226 | 2.4 | 7.54 -Output | 0.00012713 | 0.00013807 | 0.0001675 | 0.0 | 0.11 -Modify | 8.7486e-05 | 9.3752e-05 | 0.00010061 | 0.0 | 0.07 -Other | | 0.0003502 | | | 0.27 +Comm | 0.0041617 | 0.064599 | 0.12453 | 23.1 | 26.23 +Output | 0.00029596 | 0.00031702 | 0.00036352 | 0.0 | 0.13 +Modify | 0.00012969 | 0.00013491 | 0.00014544 | 0.0 | 0.05 +Other | | 0.00048 | | | 0.19 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 067f3200a0..5f2039fe39 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -219,7 +219,7 @@ template void PairUF3Kokkos::create_coefficients( } }*/ - if (pot_3b){ + if (pot_3b) { for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { @@ -851,7 +851,7 @@ template void PairUF3Kokkos::compute(int eflag_in // loop over neighbor list of my atoms - if (evflag){ + if (evflag) { Kokkos::parallel_reduce( Kokkos::RangePolicy>(0, inum), *this, ev); } diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index f9bf8fdbf7..858f25cb8d 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -209,10 +209,6 @@ void PairUF3::allocate() void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, - jtype); - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -246,10 +242,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (nbody_on_file == "2B") { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); - } else + if (nbody_on_file != "2B") error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); @@ -265,17 +258,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with uniform knot spacing", - potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } else if (knot_type == "nk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with non-uniform knot spacing", - potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; } else @@ -341,10 +326,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", - potf_name, itype, jtype, ktype); - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -378,11 +359,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - - if (nbody_on_file == "3B") { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); - } else + if (nbody_on_file != "3B") error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); @@ -394,17 +371,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with uniform knot spacing\n", - potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } else if (knot_type == "nk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with non-uniform knot spacing\n", - potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; } else @@ -463,13 +432,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; - //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance - min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", potf_name, itype, - jtype, ktype, min_cut_3b[itype][jtype][ktype][0], itype, ktype, jtype, - min_cut_3b[itype][ktype][jtype][0]); int num_knots_3b_ik = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ik); @@ -487,13 +450,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; - //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance - min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", potf_name, itype, - jtype, ktype, min_cut_3b[itype][jtype][ktype][1], itype, ktype, jtype, - min_cut_3b[itype][ktype][jtype][2]); int num_knots_3b_ij = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ij); @@ -511,12 +468,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", potf_name, itype, - jtype, ktype, min_cut_3b[itype][jtype][ktype][2], itype, ktype, jtype, - min_cut_3b[itype][ktype][jtype][1]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -597,8 +549,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name void PairUF3::uf3_read_pot_file(char *potf_name) { - if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -613,10 +563,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name, fp1st_line.next(), fp1st_line.next()); - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file is of type {} {}\n", potf_name, fp1st_line.next(), - fp1st_line.next()); - temp_line = txtfilereader.next_line(1); Tokenizer fp2nd_line(temp_line); if (fp2nd_line.contains("2B") == 1) { @@ -624,9 +570,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) ValueTokenizer fp3rd_line(temp_line); int temp_type1 = fp3rd_line.next_int(); int temp_type2 = fp3rd_line.next_int(); - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file contains 2-body UF3 potential for {} {}\n", potf_name, - temp_type1, temp_type2); //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[temp_type1][temp_type2] = fp3rd_line.next_double(); @@ -670,9 +613,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) int temp_type1 = fp3rd_line.next_int(); int temp_type2 = fp3rd_line.next_int(); int temp_type3 = fp3rd_line.next_int(); - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file contains 3-body UF3 potential for {} {} {}\n", potf_name, - temp_type1, temp_type2, temp_type3); double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); @@ -712,11 +652,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][0] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", potf_name, - temp_type1, temp_type2, temp_type3, - min_cut_3b[temp_type1][temp_type2][temp_type3][0], temp_type1, temp_type3, - temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][0]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -733,11 +668,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][2] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", potf_name, - temp_type1, temp_type2, temp_type3, - min_cut_3b[temp_type1][temp_type2][temp_type3][1], temp_type1, temp_type3, - temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -754,11 +684,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][1] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", potf_name, - temp_type1, temp_type2, temp_type3, - min_cut_3b[temp_type1][temp_type2][temp_type3][2], temp_type1, temp_type3, - temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); From a6230ba147c4e317faf72d7af5fc5740de3dc03d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:49:09 -0400 Subject: [PATCH 055/332] replace pow(x,2) and pow(x,3) with square() and cube() --- src/KOKKOS/pair_uf3_kokkos.cpp | 330 ++++++++++++++--------------- src/ML-UF3/uf3_bspline_basis3.cpp | 333 +++++++++++++++--------------- 2 files changed, 333 insertions(+), 330 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 5f2039fe39..176fc9fe05 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -28,6 +28,7 @@ #include "kokkos.h" #include "kokkos_type.h" #include "math_const.h" +#include "math_special_kokkos.h" #include "memory.h" #include "memory_kokkos.h" #include "neigh_list_kokkos.h" @@ -35,14 +36,15 @@ #include "neighbor.h" #include "pair_kokkos.h" #include "text_file_reader.h" + #include #include #include -#include - using namespace LAMMPS_NS; using namespace MathConst; +using MathSpecialKokkos::cube; +using MathSpecialKokkos::square; template PairUF3Kokkos::PairUF3Kokkos(LAMMPS *lmp) : PairUF3(lmp) { @@ -1363,261 +1365,261 @@ std::vector PairUF3Kokkos::get_constants(double *knots, dou std::vector constants(16); constants[0] = coefficient * - (-pow(knots[0], 3) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[1] = coefficient * - (3 * pow(knots[0], 2) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (3 * square(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[2] = coefficient * (-3 * knots[0] / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[3] = coefficient * (1 / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[4] = coefficient * - (pow(knots[1], 2) * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (square(knots[1]) * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + - pow(knots[0], 2) * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] * knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[5] = coefficient * - (-pow(knots[1], 2) / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-square(knots[1]) / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - 2 * knots[1] * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - pow(knots[0], 2) / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - 2 * knots[0] * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - knots[0] * knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[0] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[6] = coefficient * (2 * knots[1] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + 2 * knots[0] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[7] = coefficient * (-1 / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - 1 / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - 1 / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[8] = coefficient * - (-knots[0] * pow(knots[3], 2) / + (-knots[0] * square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] * knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - - knots[2] * pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] * square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[9] = coefficient * (2 * knots[0] * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + - pow(knots[3], 2) / + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + knots[1] * knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[1] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + 2 * knots[2] * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + - pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) + + square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[10] = coefficient * (-knots[0] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - 2 * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[2] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) - 2 * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[11] = coefficient * (1 / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + 1 / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + 1 / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[12] = coefficient * - (pow(knots[4], 3) / + (cube(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants[13] = coefficient * - (-3 * pow(knots[4], 2) / + (-3 * square(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants[14] = coefficient * (3 * knots[4] / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants[15] = coefficient * (-1 / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); return constants; } @@ -1628,38 +1630,38 @@ std::vector PairUF3Kokkos::get_dnconstants(double *knots, d std::vector constants(9); constants[0] = coefficient * - (pow(knots[0], 2) / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (square(knots[0]) / + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants[1] = coefficient * (-2 * knots[0] / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants[2] = coefficient * - (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (1 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants[3] = coefficient * (-knots[1] * knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - knots[0] * knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants[4] = coefficient * (knots[1] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[0] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) + knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants[5] = coefficient * - (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - - 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (-1 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants[6] = coefficient * - (pow(knots[3], 2) / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (square(knots[3]) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); constants[7] = coefficient * (-2 * knots[3] / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); constants[8] = coefficient * - (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); return constants; } diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp index 0778ae82a3..3ed256777b 100644 --- a/src/ML-UF3/uf3_bspline_basis3.cpp +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -14,10 +14,11 @@ #include "uf3_bspline_basis3.h" -#include "utils.h" -#include +#include "math_special.h" using namespace LAMMPS_NS; +using MathSpecial::cube; +using MathSpecial::square; // Constructor // Initializes coefficients and knots @@ -29,27 +30,27 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double double c0, c1, c2, c3; c0 = coefficient * - (-pow(knots[0], 3) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); c1 = coefficient * - (3 * pow(knots[0], 2) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (3.0 * square(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); c2 = coefficient * - (-3 * knots[0] / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-3.0 * knots[0] / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); c3 = coefficient * - (1 / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (1.0 / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants.push_back(c0); @@ -57,245 +58,245 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double constants.push_back(c2); constants.push_back(c3); c0 = coefficient * - (pow(knots[1], 2) * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (square(knots[1]) * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + - pow(knots[0], 2) * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] * knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); c1 = coefficient * - (-pow(knots[1], 2) / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-square(knots[1]) / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - 2 * knots[1] * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + 2.0 * knots[1] * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - pow(knots[0], 2) / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - - 2 * knots[0] * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 2.0 * knots[0] * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - knots[0] * knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[0] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); c2 = coefficient * - (2 * knots[1] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (2.0 * knots[1] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + - 2 * knots[0] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + 2.0 * knots[0] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); c3 = coefficient * - (-1 / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-1.0 / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - 1 / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + 1.0 / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - - 1 / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 1.0 / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); constants.push_back(c3); c0 = coefficient * - (-knots[0] * pow(knots[3], 2) / + (-knots[0] * square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] * knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - - knots[2] * pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] * square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); c1 = coefficient * - (2 * knots[0] * knots[3] / + (2.0 * knots[0] * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + - pow(knots[3], 2) / + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + knots[1] * knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[1] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + - 2 * knots[2] * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 2.0 * knots[2] * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + - pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) + + square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); c2 = coefficient * (-knots[0] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - - 2 * knots[3] / + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + 2.0 * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[2] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - - 2 * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) - + 2.0 * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); c3 = coefficient * - (1 / + (1.0 / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + - 1 / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + 1.0 / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + - 1 / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 1.0 / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); constants.push_back(c3); c0 = coefficient * - (pow(knots[4], 3) / + (cube(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); c1 = coefficient * - (-3 * pow(knots[4], 2) / + (-3.0 * square(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); c2 = coefficient * - (3 * knots[4] / + (3.0 * knots[4] / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); c3 = coefficient * - (-1 / + (-1.0 / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); From 801ceea90abda4715d03900aa95833f322443eb4 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 1 Apr 2024 18:33:02 -0400 Subject: [PATCH 056/332] Pimplifying the code Attempt-1 --- src/KOKKOS/pair_uf3_kokkos.cpp | 59 +++--- src/ML-UF3/pair_uf3.cpp | 331 ++++++++++++++++++++------------- src/ML-UF3/pair_uf3.h | 28 ++- 3 files changed, 262 insertions(+), 156 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 176fc9fe05..3be2eae34d 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -18,6 +18,7 @@ Richard Hennig (Univ of Florida) ---------------------------------------------------------------------- */ +#include "pair_uf3.h" #include "pair_uf3_kokkos.h" #include "atom_kokkos.h" @@ -55,6 +56,7 @@ template PairUF3Kokkos::PairUF3Kokkos(LAMMPS *lmp execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + } template PairUF3Kokkos::~PairUF3Kokkos() @@ -270,6 +272,8 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { const int num_of_elements = atom->ntypes; + std::vector>>& n2b_knot = get_n2b_knot(); + std::vector>>& n2b_coeff = get_n2b_coeff(); // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -317,7 +321,7 @@ template void PairUF3Kokkos::create_2b_coefficien for (int k = 0; k < n2b_knot[i][j].size(); k++) { d_n2b_knot_view(map2b_view(i, j), k) = n2b_knot[i][j][k]; } - d_n2b_knot_spacings_view(map2b_view(i, j)) = UFBS2b[i][j].knot_spacing; + d_n2b_knot_spacings_view(map2b_view(i, j)) = get_knot_spacing_2b(i,j); } } @@ -361,6 +365,10 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { const int num_of_elements = atom->ntypes; + std::vector>>>>& n3b_knot_matrix = + get_n3b_knot_matrix(); + //std::unordered_map>>>& + // n3b_coeff_matrix = get_n3b_coeff_matrix(); // Init interaction map for 3B Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); @@ -393,7 +401,8 @@ template void PairUF3Kokkos::create_3b_coefficien max_knots = max(max_knots, max(n3b_knot_matrix[i][j][k][0].size(), - max(n3b_knot_matrix[i][j][k][1].size(), n3b_knot_matrix[i][j][k][2].size()))); + max(n3b_knot_matrix[i][j][k][1].size(), + n3b_knot_matrix[i][j][k][2].size()))); // Init knot matrix view @@ -412,9 +421,12 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 0; m < n3b_knot_matrix[i][j][k][2].size(); m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knot_matrix[i][j][k][2][m]; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = UFBS3b[i][j][k].knot_spacing_ij; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = UFBS3b[i][j][k].knot_spacing_ik; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = UFBS3b[i][j][k].knot_spacing_jk; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = get_knot_spacing_3b_ij(i,j,k); + //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = get_knot_spacing_3b_ik(i,j,k); + //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = get_knot_spacing_3b_jk(i,j,k); + //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view); @@ -448,10 +460,13 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { - for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { - d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = n3b_coeff_matrix[key][i][j][k]; + std::vector>> n3b_coeff_matrix_key = + get_n3b_coeff_matrix_key(key); + for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { + d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = + n3b_coeff_matrix_key[i][j][k]; } } } @@ -483,37 +498,39 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { - for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { + std::vector>> n3b_coeff_matrix_key = + get_n3b_coeff_matrix_key(key); + for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { F_FLOAT dntemp4 = 3 / (n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = - (n3b_coeff_matrix[key][i][j][k + 1] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + (n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { std::vector> dncoeff_vect2; - for (int j = 0; j < n3b_coeff_matrix[key][i].size() - 1; j++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size() - 1; j++) { F_FLOAT dntemp4 = 3 / (n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); std::vector dncoeff_vect; - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = - (n3b_coeff_matrix[key][i][j + 1][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + (n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix[key].size() - 1; i++) { + for (int i = 0; i < n3b_coeff_matrix_key.size() - 1; i++) { F_FLOAT dntemp4 = 3 / (n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); - for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = - (n3b_coeff_matrix[key][i + 1][j][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + (n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 858f25cb8d..4bd4e64980 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -34,6 +34,20 @@ #include "text_file_reader.h" #include +#include + +namespace LAMMPS_NS{ + struct UF3Impl { + //int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; + //double ***cut_3b, **cut_3b_list, ****min_cut_3b; + + std::vector>> n2b_knot, n2b_coeff; + std::vector>>>> n3b_knot_matrix; + std::unordered_map>>> n3b_coeff_matrix; + std::vector> UFBS2b; + std::vector>> UFBS3b; + }; +} using namespace LAMMPS_NS; using MathConst::THIRD; @@ -41,9 +55,18 @@ using MathConst::THIRD; /* ---------------------------------------------------------------------- */ PairUF3::PairUF3(LAMMPS *lmp) : + //Pair(lmp), cut(nullptr) Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) { + uf3_impl = new UF3Impl; + //uf3_impl->setflag_3b = nullptr; + //uf3_impl->knot_spacing_type_2b = nullptr; + //uf3_impl->knot_spacing_type_3b = nullptr; + //uf3_impl->cut_3b = nullptr; + //uf3_impl->cut_3b_list = nullptr; + //uf3_impl->min_cut_3b = nullptr; + single_enable = 1; // 1 if single() routine exists restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; @@ -73,6 +96,7 @@ PairUF3::~PairUF3() memory->destroy(knot_spacing_type_3b); } } + delete uf3_impl; } /* ---------------------------------------------------------------------- @@ -155,27 +179,28 @@ void PairUF3::allocate() "pair:knot_spacing_2b"); // Contains knot_vect of 2-body potential for type i and j - n2b_knot.resize(num_of_elements + 1); - n2b_coeff.resize(num_of_elements + 1); - UFBS2b.resize(num_of_elements + 1); + uf3_impl->n2b_knot.resize(num_of_elements + 1); + uf3_impl->n2b_coeff.resize(num_of_elements + 1); + uf3_impl->UFBS2b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - n2b_knot[i].resize(num_of_elements + 1); - n2b_coeff[i].resize(num_of_elements + 1); - UFBS2b[i].resize(num_of_elements + 1); + uf3_impl->n2b_knot[i].resize(num_of_elements + 1); + uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); + uf3_impl->UFBS2b[i].resize(num_of_elements + 1); } if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k - memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, - "pair:setflag_3b"); + memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:setflag_3b"); // Contains info about 3-body cutoff distance for type i, j and k - memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, - "pair:cut_3b"); + memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:cut_3b"); // Contains info about 3-body cutoff distance for type i, j and k // for constructing 3-body list - memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); + memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, + "pair:cut_3b_list"); // Contains info about minimum 3-body cutoff distance for type i, j and k - memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, - "pair:min_cut_3b"); + memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, 3, "pair:min_cut_3b"); //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, @@ -193,14 +218,14 @@ void PairUF3::allocate() } } } - n3b_knot_matrix.resize(num_of_elements + 1); - UFBS3b.resize(num_of_elements + 1); + uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); + uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - n3b_knot_matrix[i].resize(num_of_elements + 1); - UFBS3b[i].resize(num_of_elements + 1); + uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); + uf3_impl->UFBS3b[i].resize(num_of_elements + 1); for (int j = 1; j < num_of_elements + 1; j++) { - n3b_knot_matrix[i][j].resize(num_of_elements + 1); - UFBS3b[i][j].resize(num_of_elements + 1); + uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); + uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); } } memory->create(neighshort, maxshort, "pair:neighshort"); @@ -290,11 +315,11 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b, fp4th_line.count()); - n2b_knot[itype][jtype].resize(num_knots_2b); - n2b_knot[jtype][itype].resize(num_knots_2b); + uf3_impl->n2b_knot[itype][jtype].resize(num_knots_2b); + uf3_impl->n2b_knot[jtype][itype].resize(num_knots_2b); for (int k = 0; k < num_knots_2b; k++) { - n2b_knot[itype][jtype][k] = fp4th_line.next_double(); - n2b_knot[jtype][itype][k] = n2b_knot[itype][jtype][k]; + uf3_impl->n2b_knot[itype][jtype][k] = fp4th_line.next_double(); + uf3_impl->n2b_knot[jtype][itype][k] = uf3_impl->n2b_knot[itype][jtype][k]; } temp_line = txtfilereader.next_line(1); @@ -308,14 +333,14 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_of_coeff_2b, fp6th_line.count()); - n2b_coeff[itype][jtype].resize(num_of_coeff_2b); - n2b_coeff[jtype][itype].resize(num_of_coeff_2b); + uf3_impl->n2b_coeff[itype][jtype].resize(num_of_coeff_2b); + uf3_impl->n2b_coeff[jtype][itype].resize(num_of_coeff_2b); for (int k = 0; k < num_of_coeff_2b; k++) { - n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); - n2b_coeff[jtype][itype][k] = n2b_coeff[itype][jtype][k]; + uf3_impl->n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); + uf3_impl->n2b_coeff[jtype][itype][k] = uf3_impl->n2b_coeff[itype][jtype][k]; } - if (n2b_knot[itype][jtype].size() != n2b_coeff[itype][jtype].size() + 4) { + if (uf3_impl->n2b_knot[itype][jtype].size() != uf3_impl->n2b_coeff[itype][jtype].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } @@ -326,6 +351,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { + int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -420,19 +446,19 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, fp4th_line.count()); - n3b_knot_matrix[itype][jtype][ktype].resize(3); - n3b_knot_matrix[itype][ktype][jtype].resize(3); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype].resize(3); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype].resize(3); - n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); - n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); for (int i = 0; i < num_knots_3b_jk; i++) { - n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][0][i] = n3b_knot_matrix[itype][jtype][ktype][0][i]; + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i]; } - min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; - min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; + min_cut_3b[itype][jtype][ktype][0] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][0]; + min_cut_3b[itype][ktype][jtype][0] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][0]; int num_knots_3b_ik = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ik); @@ -442,15 +468,15 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", num_knots_3b_ik, fp5th_line.count()); - n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); - n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); for (int i = 0; i < num_knots_3b_ik; i++) { - n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][2][i] = n3b_knot_matrix[itype][jtype][ktype][1][i]; + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i]; } - min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; - min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; + min_cut_3b[itype][jtype][ktype][1] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][0]; + min_cut_3b[itype][ktype][jtype][2] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][0]; int num_knots_3b_ij = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ij); @@ -460,15 +486,15 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_knots_3b_ij, fp5th_line.count()); - n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); - n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); for (int i = 0; i < num_knots_3b_ij; i++) { - n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][1][i] = n3b_knot_matrix[itype][jtype][ktype][2][i]; + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i]; } - min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; + min_cut_3b[itype][jtype][ktype][2] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][0]; + min_cut_3b[itype][ktype][jtype][1] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][0]; temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -484,19 +510,19 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); - if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) + if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) + if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1", potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) + if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1", @@ -505,39 +531,39 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name coeff_matrix_elements_len = coeff_matrix_dim3; std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); - n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); int line_count = 0; for (int i = 0; i < coeff_matrix_dim1; i++) { - n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); for (int j = 0; j < coeff_matrix_dim2; j++) { temp_line = txtfilereader.next_line(coeff_matrix_elements_len); ValueTokenizer coeff_line(temp_line); - n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); if (coeff_line.count() != coeff_matrix_elements_len) error->all(FLERR, "UF3: Expected {} numbers on {}th line but found {} numbers", coeff_matrix_elements_len, line_count + 8, coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } line_count += 1; } } std::string key2 = std::to_string(itype) + std::to_string(ktype) + std::to_string(jtype); - n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); + uf3_impl->n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); for (int j = 0; j < coeff_matrix_dim2; j++) { - n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); + uf3_impl->n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); for (int i = 0; i < coeff_matrix_dim1; i++) { - n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); + uf3_impl->n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); } } for (int i = 0; i < coeff_matrix_dim1; i++) { for (int j = 0; j < coeff_matrix_dim2; j++) { for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_matrix[key2][j][i][k] = n3b_coeff_matrix[key][i][j][k]; + uf3_impl->n3b_coeff_matrix[key2][j][i][k] = uf3_impl->n3b_coeff_matrix[key][i][j][k]; } } } @@ -580,11 +606,11 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp4th_line(temp_line); - n2b_knot[temp_type1][temp_type2].resize(temp_line_len); - n2b_knot[temp_type2][temp_type1].resize(temp_line_len); + uf3_impl->n2b_knot[temp_type1][temp_type2].resize(temp_line_len); + uf3_impl->n2b_knot[temp_type2][temp_type1].resize(temp_line_len); for (int k = 0; k < temp_line_len; k++) { - n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); - n2b_knot[temp_type2][temp_type1][k] = n2b_knot[temp_type1][temp_type2][k]; + uf3_impl->n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); + uf3_impl->n2b_knot[temp_type2][temp_type1][k] = uf3_impl->n2b_knot[temp_type1][temp_type2][k]; } temp_line = txtfilereader.next_line(1); @@ -594,20 +620,21 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp6th_line(temp_line); - n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); - n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); + uf3_impl->n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); + uf3_impl->n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); for (int k = 0; k < temp_line_len; k++) { - n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); - n2b_coeff[temp_type2][temp_type1][k] = n2b_coeff[temp_type1][temp_type2][k]; + uf3_impl->n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); + uf3_impl->n2b_coeff[temp_type2][temp_type1][k] = uf3_impl->n2b_coeff[temp_type1][temp_type2][k]; } - if (n2b_knot[temp_type1][temp_type2].size() != n2b_coeff[temp_type1][temp_type2].size() + 4) { + if (uf3_impl->n2b_knot[temp_type1][temp_type2].size() != uf3_impl->n2b_coeff[temp_type1][temp_type2].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } setflag[temp_type1][temp_type2] = 1; setflag[temp_type2][temp_type1] = 1; } else if (fp2nd_line.contains("3B") == 1) { + int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; temp_line = txtfilereader.next_line(9); ValueTokenizer fp3rd_line(temp_line); int temp_type1 = fp3rd_line.next_int(); @@ -618,7 +645,9 @@ void PairUF3::uf3_read_pot_file(char *potf_name) double cut3b_rij = fp3rd_line.next_double(); // cut_3b[temp_type1][temp_type2] = std::max(cut3b_rij, // cut_3b[temp_type1][temp_type2]); - cut_3b_list[temp_type1][temp_type2] = std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); + cut_3b_list[temp_type1][temp_type2] = + std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); + double cut3b_rik = fp3rd_line.next_double(); if (cut3b_rij != cut3b_rik) { error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); @@ -628,7 +657,8 @@ void PairUF3::uf3_read_pot_file(char *potf_name) "UF3: 2rij=2rik!=rik, Current implementation only works for 2rij=2rik!=rik"); } // cut_3b[temp_type1][temp_type3] = std::max(cut_3b[temp_type1][temp_type3],cut3b_rik); - cut_3b_list[temp_type1][temp_type3] = std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); + cut_3b_list[temp_type1][temp_type3] = + std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); cut_3b[temp_type1][temp_type2][temp_type3] = cut3b_rij; cut_3b[temp_type1][temp_type3][temp_type2] = cut3b_rik; @@ -637,53 +667,53 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp4th_line(temp_line); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); for (int i = 0; i < temp_line_len; i++) { - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; } min_cut_3b[temp_type1][temp_type2][temp_type3][0] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][0] = - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp5th_line(temp_line); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); for (int i = 0; i < temp_line_len; i++) { - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; } min_cut_3b[temp_type1][temp_type2][temp_type3][1] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][2] = - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp6th_line(temp_line); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); for (int i = 0; i < temp_line_len; i++) { - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; } min_cut_3b[temp_type1][temp_type2][temp_type3][2] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][1] = - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -691,17 +721,17 @@ void PairUF3::uf3_read_pot_file(char *potf_name) coeff_matrix_dim1 = fp7th_line.next_int(); coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); - if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != + if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != coeff_matrix_dim3 + 3 + 1) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } - if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != + if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != coeff_matrix_dim2 + 3 + 1) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } - if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != + if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != coeff_matrix_dim1 + 3 + 1) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); @@ -711,23 +741,24 @@ void PairUF3::uf3_read_pot_file(char *potf_name) std::string key = std::to_string(temp_type1) + std::to_string(temp_type2) + std::to_string(temp_type3); - n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); for (int i = 0; i < coeff_matrix_dim1; i++) { - n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); for (int j = 0; j < coeff_matrix_dim2; j++) { temp_line = txtfilereader.next_line(coeff_matrix_elements_len); ValueTokenizer coeff_line(temp_line); - n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } } } key = std::to_string(temp_type1) + std::to_string(temp_type3) + std::to_string(temp_type2); - n3b_coeff_matrix[key] = - n3b_coeff_matrix[std::to_string(temp_type1) + std::to_string(temp_type2) + - std::to_string(temp_type3)]; + uf3_impl->n3b_coeff_matrix[key] = + uf3_impl->n3b_coeff_matrix[std::to_string(temp_type1) + + std::to_string(temp_type2) + + std::to_string(temp_type3)]; setflag_3b[temp_type1][temp_type2][temp_type3] = 1; setflag_3b[temp_type1][temp_type3][temp_type2] = 1; } else @@ -799,19 +830,20 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - UFBS2b[i][j] = - uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], knot_spacing_type_2b[i][j]); - UFBS2b[j][i] = UFBS2b[i][j]; + uf3_impl->UFBS2b[i][j] = + uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], + knot_spacing_type_2b[i][j]); + uf3_impl->UFBS2b[j][i] = uf3_impl->UFBS2b[i][j]; } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( + lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); - UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); + uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( + lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); } } } @@ -879,7 +911,7 @@ void PairUF3::compute(int eflag, int vflag) } } - double *pair_eval = UFBS2b[itype][jtype].eval(rij); + double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); fpair = -1 * pair_eval[1] / rij; @@ -968,9 +1000,10 @@ void PairUF3::compute(int eflag, int vflag) rik = sqrt( ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); - if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && - (rik >= min_cut_3b[itype][jtype][ktype][1])) { + if ((rij <= cut_3b[itype][jtype][ktype]) && + (rik <= cut_3b[itype][ktype][jtype]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; @@ -979,7 +1012,7 @@ void PairUF3::compute(int eflag, int vflag) ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { - double *triangle_eval = UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); fji[0] = -fij[0]; @@ -1090,7 +1123,7 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double r = sqrt(rsq); if (r < cut[itype][jtype]) { - double *pair_eval = UFBS2b[itype][jtype].eval(r); + double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(r); value = pair_eval[0]; fforce = factor_lj * pair_eval[1]; } @@ -1125,21 +1158,21 @@ double PairUF3::memory_usage() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * n2b_knot[i][j].size() * sizeof(double); //n2b_knot - bytes += (double) 2 * n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff + bytes += (double) 2 * uf3_impl->n2b_knot[i][j].size() * sizeof(double); //n2b_knot + bytes += (double) 2 * uf3_impl->n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * n3b_knot_matrix[i][j][k][0].size() * sizeof(double); - bytes += (double) 2 * n3b_knot_matrix[i][j][k][1].size() * sizeof(double); - bytes += (double) 2 * n3b_knot_matrix[i][j][k][2].size() * sizeof(double); + bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][0].size() * sizeof(double); + bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][1].size() * sizeof(double); + bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][2].size() * sizeof(double); std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - for (int l = 0; l < n3b_coeff_matrix[key].size(); l++) { - for (int m = 0; m < n3b_coeff_matrix[key][l].size(); m++) { - bytes += (double) 2 * n3b_coeff_matrix[key][l][m].size() * sizeof(double); + for (int l = 0; l < uf3_impl->n3b_coeff_matrix[key].size(); l++) { + for (int m = 0; m < uf3_impl->n3b_coeff_matrix[key][l].size(); m++) { + bytes += (double) 2 * uf3_impl->n3b_coeff_matrix[key][l][m].size() * sizeof(double); //key = ijk //key = ikj } @@ -1151,12 +1184,12 @@ double PairUF3::memory_usage() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] + bytes += (double) 2 * uf3_impl->UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * UFBS3b[i][j][k].memory_usage(); + bytes += (double) 2 * uf3_impl->UFBS3b[i][j][k].memory_usage(); } } } @@ -1166,3 +1199,49 @@ double PairUF3::memory_usage() return bytes; } + +//Accessor function called by pair_uf3_kokkos.cpp +//Will probably be removed once std::vector are converted to arrays +std::vector>>& PairUF3::get_n2b_knot() +{ + return uf3_impl->n2b_knot; +} + +std::vector>>& PairUF3::get_n2b_coeff() +{ + return uf3_impl->n2b_coeff; +} +//Accessor function called by pair_uf3_kokkos.cpp +//Will probably be removed once std::vector are converted to arrays +std::vector>>>>& + PairUF3::get_n3b_knot_matrix() +{ + return uf3_impl->n3b_knot_matrix; +} + +//Accessor function called by pair_uf3_kokkos.cpp +//Will probably be removed once std::vector are converted to arrays +std::vector>>& + PairUF3::get_n3b_coeff_matrix_key(std::string key) +{ + return uf3_impl->n3b_coeff_matrix[key]; +} + +double PairUF3::get_knot_spacing_2b(int i, int j) +{ + return uf3_impl->UFBS2b[i][j].knot_spacing; +} + +double PairUF3::get_knot_spacing_3b_ij(int i, int j, int k) +{ + return uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; +} +double PairUF3::get_knot_spacing_3b_ik(int i, int j, int k) +{ + return uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; +} +double PairUF3::get_knot_spacing_3b_jk(int i, int j, int k) +{ + return uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; +} + diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index d3e988cc1e..62d35d8954 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -27,12 +27,12 @@ PairStyle(uf3,PairUF3); #ifndef LMP_PAIR_UF3_H #define LMP_PAIR_UF3_H -#include "uf3_pair_bspline.h" -#include "uf3_triplet_bspline.h" +//#include "uf3_pair_bspline.h" +//#include "uf3_triplet_bspline.h" #include "pair.h" -#include +//#include namespace LAMMPS_NS { class PairUF3 : public Pair { @@ -55,17 +55,27 @@ class PairUF3 : public Pair { void uf3_read_pot_file(int i, int j, int k, char *potf_name); int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; - int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; + //int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; virtual void allocate(); void create_bsplines(); - std::vector>> n2b_knot, n2b_coeff; - std::vector>>>> n3b_knot_matrix; - std::unordered_map>>> n3b_coeff_matrix; - std::vector> UFBS2b; - std::vector>> UFBS3b; + struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) + UF3Impl *get_UF3Impl(); + + //Accessor function called by pair_uf3_kokkos.cpp + //Will probably be removed once std::vector are converted to arrays + std::vector>>& get_n2b_knot(); + std::vector>>& get_n2b_coeff(); + std::vector>>>>& get_n3b_knot_matrix(); + std::vector>>& get_n3b_coeff_matrix_key(std::string key); + double get_knot_spacing_2b(int i, int j); + double get_knot_spacing_3b_ij(int i, int j, int k); + double get_knot_spacing_3b_ik(int i, int j, int k); + double get_knot_spacing_3b_jk(int i, int j, int k); + //std::vector> UFBS2b; + //std::vector>> UFBS3b; int *neighshort, maxshort; // short neighbor list array for 3body interaction }; From d3bc4c7eb83e8d6aa82747cf4d026462e5cc4ea8 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 11:18:01 -0400 Subject: [PATCH 057/332] Removed commented out code --- src/KOKKOS/pair_uf3_kokkos.cpp | 2 +- src/ML-UF3/pair_uf3.cpp | 10 ---------- src/ML-UF3/pair_uf3.h | 7 ------- 3 files changed, 1 insertion(+), 18 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 3be2eae34d..7bc6ef22d5 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -148,7 +148,7 @@ void PairUF3Kokkos::allocate() int n = atom->ntypes; memory->destroy(cutsq); //Why are we destroying cutsq? cutsq is allocated when //PairUF3::coeff or PairUF3::allocate is called; in the next step when k_cutsq - //is created cut_3b is set to point to the host array of k_cutsq + //is created cutsq is set to point to the host array of k_cutsq //memory->destroy(cut_3b); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 4bd4e64980..a9a1d11acb 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -38,8 +38,6 @@ namespace LAMMPS_NS{ struct UF3Impl { - //int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; - //double ***cut_3b, **cut_3b_list, ****min_cut_3b; std::vector>> n2b_knot, n2b_coeff; std::vector>>>> n3b_knot_matrix; @@ -55,18 +53,10 @@ using MathConst::THIRD; /* ---------------------------------------------------------------------- */ PairUF3::PairUF3(LAMMPS *lmp) : - //Pair(lmp), cut(nullptr) Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) { uf3_impl = new UF3Impl; - //uf3_impl->setflag_3b = nullptr; - //uf3_impl->knot_spacing_type_2b = nullptr; - //uf3_impl->knot_spacing_type_3b = nullptr; - //uf3_impl->cut_3b = nullptr; - //uf3_impl->cut_3b_list = nullptr; - //uf3_impl->min_cut_3b = nullptr; - single_enable = 1; // 1 if single() routine exists restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 62d35d8954..293d359c3f 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -27,12 +27,8 @@ PairStyle(uf3,PairUF3); #ifndef LMP_PAIR_UF3_H #define LMP_PAIR_UF3_H -//#include "uf3_pair_bspline.h" -//#include "uf3_triplet_bspline.h" - #include "pair.h" -//#include namespace LAMMPS_NS { class PairUF3 : public Pair { @@ -55,7 +51,6 @@ class PairUF3 : public Pair { void uf3_read_pot_file(int i, int j, int k, char *potf_name); int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; - //int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; @@ -74,8 +69,6 @@ class PairUF3 : public Pair { double get_knot_spacing_3b_ij(int i, int j, int k); double get_knot_spacing_3b_ik(int i, int j, int k); double get_knot_spacing_3b_jk(int i, int j, int k); - //std::vector> UFBS2b; - //std::vector>> UFBS3b; int *neighshort, maxshort; // short neighbor list array for 3body interaction }; From 7281f9327b0fd245c0659b0c09fb93b36bfe239a Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:14:28 -0400 Subject: [PATCH 058/332] Added code to check if 'UNITS:' metadata is present in the pot file or not --- src/ML-UF3/pair_uf3.cpp | 44 ++++++++++++++++++++++++++++++++--------- 1 file changed, 35 insertions(+), 9 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index a9a1d11acb..f4c77e7b4c 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -234,10 +234,10 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - if (file_header.count() != 2) + if (file_header.count() <= 2) error->all(FLERR, - "UF3: Expected only two words on 1st line of {} but found " - "{} word/s", + "UF3: Expected more than two words on 1st line of {} \n" + "but found {} word/s", potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) @@ -245,6 +245,12 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); + + if (file_header.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in \n" + "the header", + potf_name); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); @@ -352,18 +358,24 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - if (file_header.count() != 2) + if (file_header.count() <= 2) error->all(FLERR, - "UF3: Expected only two words on 1st line of {} but found " - "{} word/s", + "UF3: Expected more than two words on 1st line of {} \n" + "but found {} word/s", potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); + if (file_header.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in \n" + "the header", + potf_name); + temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); @@ -575,9 +587,23 @@ void PairUF3::uf3_read_pot_file(char *potf_name) std::string temp_line = txtfilereader.next_line(2); Tokenizer fp1st_line(temp_line); + if (fp1st_line.count() <= 2) + error->all(FLERR, + "UF3: Expected more than two words on 1st line of {} \n" + "but found {} word/s", + potf_name, fp1st_line.count()); + if (fp1st_line.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name, - fp1st_line.next(), fp1st_line.next()); + error->all(FLERR, + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" + "files contain '#UF3 POT'. Found {} in the header", + potf_name, temp_line); + + if (fp1st_line.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in \n" + "the header", + potf_name); temp_line = txtfilereader.next_line(1); Tokenizer fp2nd_line(temp_line); From 3734252ed865d369c6747afe40adca39d47cf889 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:15:05 -0400 Subject: [PATCH 059/332] Replaced the A_A.uf3 and A_A_A.uf3 with uf3 lammps pot files for Nb --- potentials/Nb_Nb.uf3 | 7 +++ potentials/Nb_Nb_Nb.uf3 | 129 ++++++++++++++++++++++++++++++++++++++++ 2 files changed, 136 insertions(+) create mode 100644 potentials/Nb_Nb.uf3 create mode 100644 potentials/Nb_Nb_Nb.uf3 diff --git a/potentials/Nb_Nb.uf3 b/potentials/Nb_Nb.uf3 new file mode 100644 index 0000000000..a8583b105d --- /dev/null +++ b/potentials/Nb_Nb.uf3 @@ -0,0 +1,7 @@ +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: +2B 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# diff --git a/potentials/Nb_Nb_Nb.uf3 b/potentials/Nb_Nb_Nb.uf3 new file mode 100644 index 0000000000..ac3748b33c --- /dev/null +++ b/potentials/Nb_Nb_Nb.uf3 @@ -0,0 +1,129 @@ +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: +3B 0 3 nk +8.0 4.0 4.0 23 15 15 +0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +11 11 19 +-1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +9.36844864368356e-06 1.9223644807676324e-05 1.9979026246524356e-05 3.627062812549574e-05 9.775578281629195e-06 -5.894357549683858e-06 6.470814473155067e-07 2.31805322174729e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00013804169495254125 0.0012238504051117233 0.01461439973735456 0.010197731078827295 0.009003775355755566 0.030381456320656558 0.024785731678029766 0.004637019267552505 -0.005938106654005813 -0.002605150959220643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 +-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 +-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.003917873880791907 -0.0007874629498581528 -2.4595030318112164e-05 -2.8508297646329816e-06 1.8504666071760445e-07 0.0001190800388356091 0.0035373487148805376 0.00037674157183609377 0.0012087894330956167 0.0009651695201594091 4.769364472898923e-05 0.0004612591073953361 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 +5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 +4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 +0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0016181071043329578 0.003179470547568356 0.008661622548635572 0.011071785334468471 0.004294892778359652 0.0017845979744737465 0.0034643761195723064 0.015112039067322293 0.022192108732694595 0.008134230944897397 0.0007595380961610584 1.6727218309602107e-05 0.00012823915020345735 0.0001971442066043176 0.0 0.0 0.0 0.0 0.0 +0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 +0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 +6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 +5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 +0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 +0.00018639122271027446 0.0034767153815636618 0.018231622622978436 0.0042988446466234575 0.05300133577632108 0.7250033316881788 0.4935009383219143 0.42606157195551264 1.5039118559972142 1.2303936880370434 0.22548363428435172 -0.30298333788301807 -0.13073656424500055 -0.010403074319359695 0.005059645288601829 0.0015181780063355998 0.0 0.0 0.0 +0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 +-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 +-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 +4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 +0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 +0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 +-0.011510449622067839 -0.0007610595804959427 1.0172131902385016e-05 0.00448473230635448 0.2199020425072735 0.07466247888373397 0.21339517449435372 0.013531084627798973 0.04473458040783101 0.2378714243611067 0.10478901497777 0.37112701147924365 0.27817806337533985 -0.2385293501359752 -0.33578482057600856 -0.004009555340792723 0.0 0.0 0.0 +4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 +-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 +0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 +6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 +-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 +4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 +-0.0008465335016788498 -9.208409992139663e-05 -1.1210629044433908e-05 0.004300763141885697 0.1800503541691201 0.016819879476467067 0.060737350690215776 0.042330087306607714 0.0007006095666399378 0.02251352126872946 0.011185142175963118 -0.02716513333374441 0.00952941322650142 0.02210443704516212 0.07011148238258197 0.057840211345517194 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +# From 1ef7b8132c54c86935956770fb8d10cf0625e8de Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:16:00 -0400 Subject: [PATCH 060/332] Updated A_A.uf3 to Nb_Nb.uf3 and A_A_A.uf3 to Nb_Nb_Nb.uf3 --- unittest/force-styles/tests/manybody-pair-uf3.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/manybody-pair-uf3.yaml b/unittest/force-styles/tests/manybody-pair-uf3.yaml index cd7fbb9196..075891e8f4 100644 --- a/unittest/force-styles/tests/manybody-pair-uf3.yaml +++ b/unittest/force-styles/tests/manybody-pair-uf3.yaml @@ -14,8 +14,8 @@ post_commands: ! "" input_file: in.manybody pair_style: uf3 3 pair_coeff: ! | - * * A_A.uf3 - 3b * * * A_A_A.uf3 + * * Nb_Nb.uf3 + 3b * * * Nb_Nb_Nb.uf3 extract: ! "" natoms: 64 init_vdwl: -76.14388662099438 From 887ce4948a2d0294fb98d0a558556ab0dd8b2896 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:16:38 -0400 Subject: [PATCH 061/332] Removed old pot files --- potentials/A_A.uf3 | 7 --- potentials/A_A_A.uf3 | 129 ------------------------------------------- 2 files changed, 136 deletions(-) delete mode 100644 potentials/A_A.uf3 delete mode 100644 potentials/A_A_A.uf3 diff --git a/potentials/A_A.uf3 b/potentials/A_A.uf3 deleted file mode 100644 index a50b48bae9..0000000000 --- a/potentials/A_A.uf3 +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT -2B 0 3 nk -8.0 31 -0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 -27 -79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 -# diff --git a/potentials/A_A_A.uf3 b/potentials/A_A_A.uf3 deleted file mode 100644 index 18f79c3b8a..0000000000 --- a/potentials/A_A_A.uf3 +++ /dev/null @@ -1,129 +0,0 @@ -#UF3 POT -3B 0 3 nk -8.0 4.0 4.0 23 15 15 -0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -11 11 19 --1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -9.36844864368356e-06 1.9223644807676324e-05 1.9979026246524356e-05 3.627062812549574e-05 9.775578281629195e-06 -5.894357549683858e-06 6.470814473155067e-07 2.31805322174729e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00013804169495254125 0.0012238504051117233 0.01461439973735456 0.010197731078827295 0.009003775355755566 0.030381456320656558 0.024785731678029766 0.004637019267552505 -0.005938106654005813 -0.002605150959220643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 --2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 --7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.003917873880791907 -0.0007874629498581528 -2.4595030318112164e-05 -2.8508297646329816e-06 1.8504666071760445e-07 0.0001190800388356091 0.0035373487148805376 0.00037674157183609377 0.0012087894330956167 0.0009651695201594091 4.769364472898923e-05 0.0004612591073953361 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 -5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 -4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 -0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0 -0.0016181071043329578 0.003179470547568356 0.008661622548635572 0.011071785334468471 0.004294892778359652 0.0017845979744737465 0.0034643761195723064 0.015112039067322293 0.022192108732694595 0.008134230944897397 0.0007595380961610584 1.6727218309602107e-05 0.00012823915020345735 0.0001971442066043176 0.0 0.0 0.0 0.0 0.0 -0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 -0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 -6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0 -5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0 -0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0 -0.00018639122271027446 0.0034767153815636618 0.018231622622978436 0.0042988446466234575 0.05300133577632108 0.7250033316881788 0.4935009383219143 0.42606157195551264 1.5039118559972142 1.2303936880370434 0.22548363428435172 -0.30298333788301807 -0.13073656424500055 -0.010403074319359695 0.005059645288601829 0.0015181780063355998 0.0 0.0 0.0 -0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 --0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0 --2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0 -4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0 -0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0 -0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0 --0.011510449622067839 -0.0007610595804959427 1.0172131902385016e-05 0.00448473230635448 0.2199020425072735 0.07466247888373397 0.21339517449435372 0.013531084627798973 0.04473458040783101 0.2378714243611067 0.10478901497777 0.37112701147924365 0.27817806337533985 -0.2385293501359752 -0.33578482057600856 -0.004009555340792723 0.0 0.0 0.0 -4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0 --7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0 -0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0 -6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0 --0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0 -4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0 --0.0008465335016788498 -9.208409992139663e-05 -1.1210629044433908e-05 0.004300763141885697 0.1800503541691201 0.016819879476467067 0.060737350690215776 0.042330087306607714 0.0007006095666399378 0.02251352126872946 0.011185142175963118 -0.02716513333374441 0.00952941322650142 0.02210443704516212 0.07011148238258197 0.057840211345517194 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -# From 0809d8b72206819f4664acade72a00ca32ed3f6f Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:17:13 -0400 Subject: [PATCH 062/332] Updated documentation about METADATA in the uf3 lammps pot files --- doc/src/pair_uf3.rst | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 49ca018b85..4c8e25d05b 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -11,14 +11,13 @@ Syntax .. code-block:: LAMMPS - pair_style style BodyFlag NumAtomType + pair_style style BodyFlag * style = *uf3* or *uf3/kk* .. parsed-literal:: BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values: 2 or 3 - NumAtomType = Number of atoms types in the simulation Examples """""""" @@ -110,7 +109,7 @@ LAMMPS potential file for multiple interaction. For example- .. code-block:: LAMMPS - pair_style uf3 3 2 + pair_style uf3 3 pair_coeff * * A_A pair_coeff 3b 1 * * A_A_A pair_coeff 3b 2 * * B_B_B @@ -130,7 +129,7 @@ shows the format of a generic 2-body UF3 LAMMPS potential file- .. code-block:: LAMMPS - #UF3 POT + #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE 2B LEADING_TRIM TRAILING_TRIM Rij_CUTOFF NUM_OF_KNOTS BSPLINE_KNOTS @@ -144,7 +143,7 @@ The format of a generic 3-body UF3 LAMMPS potential file is as follow- .. code-block:: LAMMPS - #UF3 POT + #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE 3B LEADING_TRIM TRAILING_TRIM Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ BSPLINE_KNOTS_FOR_JK From c502dd4033409bb7cc781e98133f83ca3e3da68c Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:20:29 -0400 Subject: [PATCH 063/332] Fixed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index f4c77e7b4c..b6bdd7705b 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -245,7 +245,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); - + if (file_header.contains("UNITS:") == 0) error->all(FLERR, "UF3: {} file does not contain the 'UNITS:' metadata in \n" @@ -375,7 +375,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name "UF3: {} file does not contain the 'UNITS:' metadata in \n" "the header", potf_name); - + temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); @@ -598,7 +598,7 @@ void PairUF3::uf3_read_pot_file(char *potf_name) "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); - + if (fp1st_line.contains("UNITS:") == 0) error->all(FLERR, "UF3: {} file does not contain the 'UNITS:' metadata in \n" From 5b47038b14d768b12a791cbb0d3bbdb4ea311c62 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 5 Apr 2024 17:52:44 +0100 Subject: [PATCH 064/332] Set default trimflag to zero --- src/CG-DNA/pair_oxdna2_coaxstk.cpp | 1 + src/CG-DNA/pair_oxdna2_dh.cpp | 1 + src/CG-DNA/pair_oxdna_coaxstk.cpp | 1 + src/CG-DNA/pair_oxdna_excv.cpp | 1 + src/CG-DNA/pair_oxdna_hbond.cpp | 1 + src/CG-DNA/pair_oxdna_stk.cpp | 1 + src/CG-DNA/pair_oxdna_xstk.cpp | 1 + src/CG-DNA/pair_oxrna2_hbond.cpp | 1 + src/CG-DNA/pair_oxrna2_stk.cpp | 1 + src/CG-DNA/pair_oxrna2_xstk.cpp | 1 + 10 files changed, 10 insertions(+) diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index 527020076c..b2666c2f0f 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -40,6 +40,7 @@ PairOxdna2Coaxstk::PairOxdna2Coaxstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index a8114c84d7..d60342e5e2 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -36,6 +36,7 @@ PairOxdna2Dh::PairOxdna2Dh(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 679bfbf18d..1fb0ad9b00 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -40,6 +40,7 @@ PairOxdnaCoaxstk::PairOxdnaCoaxstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 254b8e18d8..60df42404d 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -42,6 +42,7 @@ PairOxdnaExcv::PairOxdnaExcv(LAMMPS *lmp) : Pair(lmp) // set comm size needed by this Pair comm_forward = 9; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 5b121a9113..2beadc2503 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -38,6 +38,7 @@ PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific base-pairing strength // A:0 C:1 G:2 T:3, 5'- [i][j] -3' diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index 1ef779dbd9..cf20d527fe 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -39,6 +39,7 @@ PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific stacking strength // A:0 C:1 G:2 T:3, 3'- [i][j] -5' diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index 6ef6091889..1eb7caf23a 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -40,6 +40,7 @@ PairOxdnaXstk::PairOxdnaXstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxrna2_hbond.cpp b/src/CG-DNA/pair_oxrna2_hbond.cpp index 14ecc6c659..0c4ffcb4f7 100644 --- a/src/CG-DNA/pair_oxrna2_hbond.cpp +++ b/src/CG-DNA/pair_oxrna2_hbond.cpp @@ -24,6 +24,7 @@ PairOxrna2Hbond::PairOxrna2Hbond(LAMMPS *lmp) : PairOxdnaHbond(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific base-pairing strength // A:0 C:1 G:2 U:3, 5'- [i][j] -3' diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index f56aa572e8..8c5c9c22f5 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -41,6 +41,7 @@ PairOxrna2Stk::PairOxrna2Stk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific stacking strength // A:0 C:1 G:2 U:3, 3'- [i][j] -5' diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index e28b6573bf..8a5fa1b1c9 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -40,6 +40,7 @@ PairOxrna2Xstk::PairOxrna2Xstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ From fcf8500887110c270141766850c902fba76d0e9d Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 10:37:21 -0400 Subject: [PATCH 065/332] Added uf3_read_unified_pot_file() to read single potential file on rank 0 and communicate() to broadcast the data to other ranks Added one_ceoff --- src/ML-UF3/pair_uf3.cpp | 926 +++++++++++++++++++++++++++++++++++++++- src/ML-UF3/pair_uf3.h | 22 + 2 files changed, 935 insertions(+), 13 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index b6bdd7705b..b6986d422f 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -44,6 +44,7 @@ namespace LAMMPS_NS{ std::unordered_map>>> n3b_coeff_matrix; std::vector> UFBS2b; std::vector>> UFBS3b; + }; } @@ -58,12 +59,24 @@ PairUF3::PairUF3(LAMMPS *lmp) : { uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists + one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; neighshort = nullptr; centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; bsplines_created = 0; + + n2b_knots_array = nullptr; + n2b_coeff_array = nullptr; + n2b_knots_array_size = nullptr; + n2b_coeff_array_size = nullptr; + + map_3b = nullptr; + n3b_knots_array = nullptr; + n3b_coeff_array = nullptr; + n3b_knots_array_size = nullptr; + n3b_coeff_array_size = nullptr; } /* ---------------------------------------------------------------------- */ @@ -76,6 +89,10 @@ PairUF3::~PairUF3() memory->destroy(cutsq); memory->destroy(cut); memory->destroy(knot_spacing_type_2b); + memory->destroy(n2b_knots_array_size); + memory->destroy(n2b_coeff_array_size); + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); if (pot_3b) { memory->destroy(setflag_3b); @@ -84,6 +101,11 @@ PairUF3::~PairUF3() memory->destroy(min_cut_3b); memory->destroy(neighshort); memory->destroy(knot_spacing_type_3b); + memory->destroy(map_3b); + memory->destroy(n3b_knots_array_size); + memory->destroy(n3b_coeff_array_size); + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); } } delete uf3_impl; @@ -115,6 +137,7 @@ void PairUF3::settings(int narg, char **arg) tot_pot_files = n2body_pot_files + n3body_pot_files; } else error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); + } /* ---------------------------------------------------------------------- @@ -122,11 +145,19 @@ void PairUF3::settings(int narg, char **arg) * ---------------------------------------------------------------------- */ void PairUF3::coeff(int narg, char **arg) { + if (narg != 3+atom->ntypes) + error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + if (!allocated) allocate(); - if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + map_element2type(narg-3, arg+3, false); - int ilo, ihi, jlo, jhi, klo, khi; + if (comm->me == 0) + uf3_read_unified_pot_file(arg[2]); + communicate(); + //if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + + /*int ilo, ihi, jlo, jhi, klo, khi; if (narg == 3) { utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); @@ -145,6 +176,87 @@ void PairUF3::coeff(int narg, char **arg) for (int k = MAX(klo, jlo); k <= khi; k++) uf3_read_pot_file(i, j, k, arg[4]); } } + }*/ +} + +//Broadcast data read from potential file to all processors +void PairUF3::communicate() +{ + const int num_of_elements = atom->ntypes; + MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); + + MPI_Bcast(&n2b_knots_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&n2b_coeff_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); + + if (pot_3b){ + MPI_Bcast(&cut_3b_list[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); + + MPI_Bcast(&cut_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); + + MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); + MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); + + MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); + } + + if (comm->me != 0) { + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); + + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); + if (pot_3b) { + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); + + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); + + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + } + } + + MPI_Bcast(&knot_spacing_type_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&n2b_knots_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n2b_coeff_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); + + MPI_Bcast(&setflag[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + if (pot_3b) { + MPI_Bcast(&knot_spacing_type_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + MPI_Bcast(&n3b_knots_array[0][0][0], + tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n3b_coeff_array[0][0][0][0], + tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, + MPI_DOUBLE, 0, world); + MPI_Bcast(&setflag_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + MPI_Bcast(&min_cut_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_DOUBLE, 0, world); } } @@ -153,6 +265,8 @@ void PairUF3::allocate() allocated = 1; const int num_of_elements = atom->ntypes; + map = new int[num_of_elements+1]; //No need to delete map as ~Pair deletes map + // Contains info about wether UF potential were found for type i and j memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); @@ -168,6 +282,12 @@ void PairUF3::allocate() memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); + //Contains size of 2b knots vectors and 2b coeff matrices + memory->create(n2b_knots_array_size, num_of_elements + 1, num_of_elements + 1, + "pair:n2b_knots_array_size"); + memory->create(n2b_coeff_array_size, num_of_elements + 1, num_of_elements + 1, + "pair:n2b_coeff_array_size"); + // Contains knot_vect of 2-body potential for type i and j uf3_impl->n2b_knot.resize(num_of_elements + 1); uf3_impl->n2b_coeff.resize(num_of_elements + 1); @@ -196,7 +316,12 @@ void PairUF3::allocate() memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_3b"); - // setting cut_3b and setflag = 0 + tot_interaction_count_3b = 0; + //conatins map of I-J-K interaction + memory->create(map_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:map_3b"); + + // setting cut_3b, setflag = 0 and map_3b for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { cut_3b_list[i][j] = 0; @@ -205,9 +330,21 @@ void PairUF3::allocate() min_cut_3b[i][j][k][0] = 0; min_cut_3b[i][j][k][1] = 0; min_cut_3b[i][j][k][2] = 0; + + setflag_3b[i][j][k] = 0; + + map_3b[i][j][k] = tot_interaction_count_3b; + tot_interaction_count_3b++; } } } + + //contains sizes of 3b knots vectors and 3b coeff matrices + memory->create(n3b_knots_array_size, tot_interaction_count_3b, 3, + "pair:n3b_knots_array_size"); + memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, + "pair:n3b_coeff_array_size"); + uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { @@ -219,6 +356,732 @@ void PairUF3::allocate() } } memory->create(neighshort, maxshort, "pair:neighshort"); + + } +} + +void PairUF3::uf3_read_unified_pot_file(char *potf_name) +{ + //Go through the entire file and get the sizes of knot vectors and + //coeff vectors/matrices + // + //Create arrays + // + //Go through the file again and read the knots and coefficients + // + + const int num_of_elements = atom->ntypes; + + //if (true) { + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) + error->all(FLERR, + "Cannot open UF3 potential file {}: {}", + potf_name, utils::getsyserror()); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + //while loop over the entire file, find blocks starting with #UF3 POT + //if block found read the very next line to determine 2B or 3B block + //if 2B read the knot vector and coeff vector size + //if 3B read the knot vectors and coeff matrix size + int line_counter = 1; + char *line; + while((line = txtfilereader.next_line(1))){ + Tokenizer line_token(line); + + //Detect start of a block + if (line_token.contains("#UF3 POT")) { + //Block start detected + if (line_token.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in " + "the header", + potf_name); + + //Read the 2nd line of the block + std::string temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp2nd_line(temp_line); + + std::string nbody_on_file = fp2nd_line.next_string(); + if (nbody_on_file == "2B") { + //2B block + if (fp2nd_line.count() != 6) + error->all(FLERR, "UF3: Expected 6 words on line {} of {} file " + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); + + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + for (int i=1; iall(FLERR, + "UF3: Current implementation is throughly tested only " + "for leading_trim=0"); + if (trailing_trim != 3) + error->all(FLERR, + "UF3: Current implementation is throughly tested only " + "for trailing_trim=3"); + + //read next line, should contain cutoff and size of knot vector + temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp3rd_line(temp_line); + if (fp3rd_line.count() != 2) + error->all(FLERR, + "UF3: Expected only 2 words on 3rd line => " + "Rij_CUTOFF NUM_OF_KNOTS. Found {} word/s", + fp3rd_line.count()); + + //cut is used in init_one which is called by pair.cpp at line 267 + //where the return of init_one is squared + cut[itype][jtype] = fp3rd_line.next_double(); //MPI_Bcast + cut[jtype][itype] = cut[itype][jtype]; + + int num_knots_2b = fp3rd_line.next_int(); + n2b_knots_array_size[itype][jtype] = num_knots_2b; //MPI_Bcast + n2b_knots_array_size[jtype][itype] = num_knots_2b; //MPI_Bcast + max_num_knots_2b = std::max(max_num_knots_2b, num_knots_2b); //MPI_Bcast + + //skip next line + txtfilereader.skip_line(); + line_counter++; + + //read number of coeff + temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp5th_line(temp_line); + + int num_coeff_2b = fp5th_line.next_int(); + n2b_coeff_array_size[itype][jtype] = num_coeff_2b; //MPI_Bcast + n2b_coeff_array_size[jtype][itype] = num_coeff_2b; //MPI_Bcast + max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); //MPI_Bcast + } + } + else if ((nbody_on_file == "3B") && (pot_3b)) { + //3B block + if (fp2nd_line.count() != 7) + error->all(FLERR, "UF3: Expected 7 words on line {} of {} file" + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); + + if (nbody_on_file == "3B") { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + std::string element3 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + int ktype = 0; + for (int i=1; iall(FLERR, + "UF3: Current implementation is throughly tested " + "only for leading_trim=0"); + if (trailing_trim != 3) + error->all(FLERR, + "UF3: Current implementation is throughly tested " + "only for trailing_trim=3"); + + //read next line, should contain cutoffs and size of knot vectors + temp_line = txtfilereader.next_line(6); + line_counter++; + ValueTokenizer fp3rd_line(temp_line); + + if (fp3rd_line.count() != 6) + error->all(FLERR, + "UF3: Expected only 6 numbers on 3rd line => " + "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK " + "NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ Found {} number/s", + fp3rd_line.count()); + + double cut3b_rjk = fp3rd_line.next_double(); + double cut3b_rij = fp3rd_line.next_double(); + double cut3b_rik = fp3rd_line.next_double(); + + if (cut3b_rij != cut3b_rik) + error->all(FLERR, + "UF3: rij!=rik for {}-{}-{}. " + "Current implementation only works for rij=rik", + element1, element2, element3); + + if (2 * cut3b_rik != cut3b_rjk) + error->all(FLERR, + "UF3: 2rij=2rik!=rik for {}-{}-{}. " + "Current implementation only works for 2rij=2rik!=rik", + element1, element2, element3); + + cut_3b_list[itype][jtype] = + std::max(cut3b_rij, cut_3b_list[itype][jtype]); //MPI_Bcast + cut_3b_list[itype][ktype] = + std::max(cut_3b_list[itype][ktype], cut3b_rik); //MPI_Bcast + + cut_3b[itype][jtype][ktype] = cut3b_rij; //MPI_Bcast + cut_3b[itype][ktype][jtype] = cut3b_rik; //MPI_Bcast + + int num_knots_3b_jk = fp3rd_line.next_int(); + int num_knots_3b_ik = fp3rd_line.next_int(); + int num_knots_3b_ij = fp3rd_line.next_int(); + + n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][jtype][ktype]][1] = num_knots_3b_ik; + n3b_knots_array_size[map_3b[itype][jtype][ktype]][2] = num_knots_3b_ij; + + n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][ktype][jtype]][1] = num_knots_3b_ij; + n3b_knots_array_size[map_3b[itype][ktype][jtype]][2] = num_knots_3b_ik; + + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_jk); + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ik); + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //MPI_Bcast + + //skip next 3 line + txtfilereader.skip_line(); + line_counter++; + txtfilereader.skip_line(); + line_counter++; + txtfilereader.skip_line(); + line_counter++; + + //read number of coeff + temp_line = txtfilereader.next_line(3); + line_counter++; + ValueTokenizer fp7th_line(temp_line); + + if (fp7th_line.count() != 3) + error->all(FLERR, + "UF3: Expected 3 numbers on 7th line => " + "SHAPE_OF_COEFF_MATRIX[I][J][K] " + "found {} numbers", + fp7th_line.count()); + + int coeff_matrix_dim1 = fp7th_line.next_int(); + int coeff_matrix_dim2 = fp7th_line.next_int(); + int coeff_matrix_dim3 = fp7th_line.next_int(); + + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0] = coeff_matrix_dim1; //MPI_Bcast + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1] = coeff_matrix_dim2; + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2] = coeff_matrix_dim3; + + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][0] = coeff_matrix_dim2; + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][1] = coeff_matrix_dim1; + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][2] = coeff_matrix_dim3; + + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim1); + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim2); + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim3); + } + } + } + else { + if (!((nbody_on_file == "3B") && (!pot_3b))) + error->all(FLERR, + "UF3: Expected either '2B' or '3B' word on line {} of {} file", + line_counter, potf_name); + } + } //if of #UF3 POT + line_counter++; + } // while + //fclose(fp); + + //Create knot and coeff arrays + if (max_num_knots_2b > 0) { + //if (comm->me == 0) + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); + } + else + error->all(FLERR, + "UF3: Error reading the size of 2B knot vector\n" + "Possibly no 2B UF3 potential block detected in {} file", + potf_name); + + if (max_num_coeff_2b > 0) { + //if (comm->me == 0) + /*utils::logmesg(lmp, + "max_num_coeff_2b = {}\n", max_num_coeff_2b);*/ + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); + } + else + error->all(FLERR, + "UF3: Error reading the size of 2B coeff vector\n" + "Possibly no 2B UF3 potential block detected in {} file", + potf_name); + + if (pot_3b) { + if (max_num_knots_3b > 0) + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); + + else + error->all(FLERR, + "UF3: Error reading the size of 3B knot vector\n" + "Possibly no 3B UF3 potential block detected in {} file", + potf_name); + + if (max_num_coeff_3b > 0) + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + else + error->all(FLERR, + "UF3: Error reading the size of 3B coeff matrices\n" + "Possibly no 3B UF3 potential block detected in {} file", + potf_name); + } + + //Go back to the begning of the file + txtfilereader.rewind(); + + //Go through the file again and fill knot and coeff arrays + //while loop to read the data + //if (true) { + /*FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) + error->all(FLERR, + "Cannot open UF3 potential file {}: {}", + potf_name, utils::getsyserror()); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + char *line;*/ + while((line = txtfilereader.next_line(1))){ + Tokenizer line_token(line); + + //Detect start of a block + if (line_token.contains("#UF3 POT")) { + //Block start detected + //Read the 2nd line of the block + std::string temp_line = txtfilereader.next_line(1); + ValueTokenizer fp2nd_line(temp_line); + std::string nbody_on_file = fp2nd_line.next_string(); + + if (nbody_on_file == "2B") { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + for (int i=1; iall(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " + "Found {} on the 2nd line of {}-{} interaction block", + knot_type, element1, element2); + + if ((itype != 0) && (jtype != 0)) { + //skip line containing info of cutoff and knot vect size + txtfilereader.skip_line(); + + int num_knots_2b = n2b_knots_array_size[itype][jtype]; + + temp_line = txtfilereader.next_line(num_knots_2b); + ValueTokenizer fp4th_line(temp_line); + + if (fp4th_line.count() != num_knots_2b) + error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" + "Expecter {} numbers on 4th line of the block but found {} " + "numbers", num_knots_2b,fp4th_line.count()); + + for (int k = 0; k < num_knots_2b; k++) { + n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); //MPI_Bcast + n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; + } + + //skip next line + txtfilereader.skip_line(); + + int num_of_coeff_2b = n2b_coeff_array_size[itype][jtype]; + + temp_line = txtfilereader.next_line(num_of_coeff_2b); + ValueTokenizer fp6th_line(temp_line); + + if (fp6th_line.count() != num_of_coeff_2b) + error->all(FLERR, + "UF3: Error readig the 2B potential block for {}-{}\n" + "Expecter {} numbers on 6th line of the block but found {} " + "numbers", num_knots_2b,fp4th_line.count()); + + for (int k = 0; k < num_of_coeff_2b; k++) { + n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); //MPI_Bcast + n2b_coeff_array[jtype][itype][k] = n2b_coeff_array[itype][jtype][k]; + } + + if (num_knots_2b != num_of_coeff_2b + 4) + error->all(FLERR, + "UF3: {}-{} interaction block has incorrect knot and " + "coeff data nknots!=ncoeffs + 3 + 1", + element1, element2); + + setflag[itype][jtype] = 1; //MPI_Bcast + setflag[jtype][itype] = 1; + } + } + + if ((nbody_on_file == "3B") && (pot_3b)) { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + std::string element3 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + int ktype = 0; + for (int i=1; iall(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {}-{}-{} interaction block", + knot_type, element1, element2, element3); + + if ((itype != 0) && (jtype != 0) && (ktype!=0)) { + //skip line containing info of cutoffs and knot vector sizes + txtfilereader.skip_line(); + + int num_knots_3b_jk = n3b_knots_array_size[map_3b[itype][jtype][ktype]][0]; + int num_knots_3b_ik = n3b_knots_array_size[map_3b[itype][jtype][ktype]][1]; + int num_knots_3b_ij = n3b_knots_array_size[map_3b[itype][jtype][ktype]][2]; + + temp_line = txtfilereader.next_line(num_knots_3b_jk); + ValueTokenizer fp4th_line(temp_line); + if (fp4th_line.count() != num_knots_3b_jk) + error->all(FLERR, + "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 4th line of the block but found {} " + "numbers", element1, element2, element3, + num_knots_3b_jk, fp4th_line.count()); + + for (int i = 0; i < num_knots_3b_jk; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = + fp4th_line.next_double(); //MPI_Bcast + n3b_knots_array[map_3b[itype][ktype][jtype]][0][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i]; + } + + min_cut_3b[itype][jtype][ktype][0] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; //MPI_Bcast + min_cut_3b[itype][ktype][jtype][0] = + n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; + + temp_line = txtfilereader.next_line(num_knots_3b_ik); + ValueTokenizer fp5th_line(temp_line); + if (fp5th_line.count() != num_knots_3b_ik) + error->all(FLERR, + "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 5th line of the block but found {} " + "numbers", element1, element2, element3, + num_knots_3b_ik, fp5th_line.count()); + + for (int i = 0; i < num_knots_3b_ik; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = + fp5th_line.next_double(); //MPI_Bcast + n3b_knots_array[map_3b[itype][ktype][jtype]][2][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i]; + } + + min_cut_3b[itype][jtype][ktype][1] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][0]; + min_cut_3b[itype][ktype][jtype][2] = + n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; + + temp_line = txtfilereader.next_line(num_knots_3b_ij); + ValueTokenizer fp6th_line(temp_line); + if (fp6th_line.count() != num_knots_3b_ij) + error->all(FLERR, + "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 6th line of the block but found {} " + "numbers", element1, element2, element3, + num_knots_3b_ij, fp6th_line.count()); + + for (int i = 0; i < num_knots_3b_ij; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i] = + fp6th_line.next_double(); + n3b_knots_array[map_3b[itype][ktype][jtype]][1][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i]; + } + + min_cut_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; + min_cut_3b[itype][ktype][jtype][1] = n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + + //skip next line + txtfilereader.skip_line(); + + int coeff_matrix_dim1 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0]; + int coeff_matrix_dim2 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1]; + int coeff_matrix_dim3 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2]; + + if (num_knots_3b_jk != coeff_matrix_dim3 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_JK) and coeff (coeff_matrix_dim3) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_IK) and coeff (coeff_matrix_dim2) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_IJ) and coeff (coeff_matrix_dim1) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + int coeff_matrix_elements_len = coeff_matrix_dim3; + int key1 = map_3b[itype][jtype][ktype]; + int key2 = map_3b[itype][ktype][jtype]; + + int line_count = 0; + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + temp_line = txtfilereader.next_line(coeff_matrix_elements_len); + ValueTokenizer coeff_line(temp_line); + if (coeff_line.count() != coeff_matrix_elements_len) + error->all(FLERR, + "UF3: Error reading 3B potential block for {}-{}-{}\n" + "Expected {} numbers on {}th line of the block but found {} " + "numbers", element1, element2, element3, + coeff_matrix_elements_len, line_count + 8, + coeff_line.count()); + + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_array[key1][i][j][k] = coeff_line.next_double(); + } + line_count += 1; + } + } + + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_array[key2][j][i][k] = n3b_coeff_array[key1][i][j][k]; //MPI_Bcast + } + } + } + + setflag_3b[itype][jtype][ktype] = 1; //MPI_Bcast + setflag_3b[itype][ktype][jtype] = 1; + } + } + } // if #UF3 POT + } //while + fclose(fp); + + //Set interaction of atom types of the same elements + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1){ + //i-j interaction not set + + //maybe i-j is mapped to some other atom type interaction? + int i_mapped_to = map[i]+1; //+1 as map starts from 0 + int j_mapped_to = map[j]+1; //+1 as map starts from 0 + + if ((i_mapped_to == i) && (j_mapped_to == j)) + //i-j is not mapped to some other atom type ie interaction is missing on file + error->all(FLERR, + "UF3: Potential for interaction {}-{} ie {}-{} not found " + "in {} file", + i, j, elements[i_mapped_to-1], elements[j_mapped_to-1], + potf_name); + + //utils::logmesg(lmp,"Setting stuff for {}-{} mapped to {}-{}\n",i,j, + // i_mapped_to, j_mapped_to); + + cut[i][j] = cut[i_mapped_to][j_mapped_to]; + + n2b_knots_array_size[i][j] = n2b_knots_array_size[i_mapped_to][j_mapped_to]; + n2b_coeff_array_size[i][j] = n2b_coeff_array_size[i_mapped_to][j_mapped_to]; + + knot_spacing_type_2b[i][j] = knot_spacing_type_2b[i_mapped_to][j_mapped_to]; + + for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) + n2b_knots_array[i][j][knot_no] = + n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; + + for (int coeff_no = 0; coeff_no < max_num_coeff_2b; coeff_no++) + n2b_coeff_array[i][j][coeff_no] = + n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; + + setflag[i][j] = 1; + } + } + } + + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //for (int k = j; k < num_of_elements + 1; k++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) { + //i-j-k interaction not set + + //maybe i-j-k is mapped to some other atom type interaction? + int i_mapped_to = map[i]+1; //+1 as map starts from 0 + int j_mapped_to = map[j]+1; //+1 as map starts from 0 + int k_mapped_to = map[k]+1; //+1 as map starts from 0 + + if ((i_mapped_to == i) && (j_mapped_to == j) && (k_mapped_to == k)) + error->all(FLERR, + "UF3: Potential for interaction {}-{}-{} ie {}-{}-{} " + " not found in {} file", + i, j, k, elements[i_mapped_to-1], elements[j_mapped_to-1], + elements[k_mapped_to-1], potf_name); + if (setflag_3b[i_mapped_to][j_mapped_to][k_mapped_to] != 1) + error->all(FLERR, + "UF3: Interaction {}-{}-{} was mapped to {}-{}-{}, but " + "potential interaction for {}-{}-{} was not found in " + "{} file", + i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, + i_mapped_to, j_mapped_to, k_mapped_to, potf_name); + + + cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], + cut_3b_list[i][j]); + + + cut_3b[i][j][k] = cut_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + knot_spacing_type_3b[i][j][k] = + knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + int key = map_3b[i][j][k]; + int mapped_to_key = map_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + n3b_knots_array_size[key][0] = n3b_knots_array_size[mapped_to_key][0]; + n3b_knots_array_size[key][1] = n3b_knots_array_size[mapped_to_key][1]; + n3b_knots_array_size[key][2] = n3b_knots_array_size[mapped_to_key][2]; + + n3b_coeff_array_size[key][0] = n3b_coeff_array_size[mapped_to_key][0]; + n3b_coeff_array_size[key][1] = n3b_coeff_array_size[mapped_to_key][1]; + n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; + + min_cut_3b[i][j][k][0] = + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0];//n3b_knots_array[key][0][0]; + + min_cut_3b[i][j][k][1] = + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1];//n3b_knots_array[key][1][0]; + + min_cut_3b[i][j][k][2] = + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2];//n3b_knots_array[key][2][0]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) + n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][1]; knot_no++) + n3b_knots_array[key][1][knot_no] = n3b_knots_array[mapped_to_key][1][knot_no]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][2]; knot_no++) + n3b_knots_array[key][2][knot_no] = n3b_knots_array[mapped_to_key][2][knot_no]; + + for (int coeff1 = 0; coeff1 < n3b_coeff_array_size[key][0]; coeff1++) + for (int coeff2 = 0; coeff2 < n3b_coeff_array_size[key][1]; coeff2++) + for (int coeff3 = 0; coeff3 < n3b_coeff_array_size[key][2]; coeff3++) + n3b_coeff_array[key][coeff1][coeff2][coeff3] = + n3b_coeff_array[mapped_to_key][coeff1][coeff2][coeff3]; + setflag_3b[i][j][k] = 1; + } + } + } + } } } @@ -826,7 +1689,7 @@ void PairUF3::create_bsplines() if (setflag[i][j] != 1) error->all(FLERR, "UF3: Not all 2-body UF potentials are set, " - "missing potential file for {}-{} interaction", + "missing potential for {}-{} interaction", i, j); } } @@ -837,7 +1700,7 @@ void PairUF3::create_bsplines() if (setflag_3b[i][j][k] != 1) error->all(FLERR, "UF3: Not all 3-body UF potentials are set, " - "missing potential file for {}-{}-{} interaction", + "missing potential for {}-{}-{} interaction", i, j, k); } } @@ -846,20 +1709,41 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - uf3_impl->UFBS2b[i][j] = + /*uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], - knot_spacing_type_2b[i][j]); + knot_spacing_type_2b[i][j]);*/ + + uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knots_array[i][j], + n2b_knots_array_size[i][j], + n2b_coeff_array[i][j], + n2b_coeff_array_size[i][j], + knot_spacing_type_2b[i][j]); uf3_impl->UFBS2b[j][i] = uf3_impl->UFBS2b[i][j]; } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + /*std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); - std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); + lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]);*/ + int key = map_3b[i][j][k]; + int key2 = map_3b[i][k][j]; + /*utils::logmesg(lmp, "Setting UFBS3b for {}-{}-{} map_3b={} and for {}-{}-{} " + "map_3b={}\n", i, j, k, key, i, k, j, + key2);*/ + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( + lmp, n3b_knots_array[key], n3b_knots_array_size[key], + n3b_coeff_array[key], n3b_coeff_array_size[key], + knot_spacing_type_3b[i][j][k]); + + /*std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); + lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]);*/ + //int key2 = map_3b[i][k][j]; + uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( + lmp, n3b_knots_array[key2], n3b_knots_array_size[key2], + n3b_coeff_array[key2], n3b_coeff_array_size[key2], + knot_spacing_type_3b[i][k][j]); } } } @@ -1172,7 +2056,23 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - for (int i = 1; i < num_of_elements + 1; i++) { + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_knots_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_coeff_array_size + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * + sizeof(double); //n2b_knots_array + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * + sizeof(double); //n2b_coeff_array + + if (pot_3b) { + bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_knots_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_coeff_array_size + bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * + max_num_coeff_3b * sizeof(double); //n3b_coeff_array + } + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { bytes += (double) 2 * uf3_impl->n2b_knot[i][j].size() * sizeof(double); //n2b_knot bytes += (double) 2 * uf3_impl->n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff @@ -1196,7 +2096,7 @@ double PairUF3::memory_usage() } } } - } + }*/ for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 293d359c3f..82ce716042 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -49,6 +49,8 @@ class PairUF3 : public Pair { void uf3_read_pot_file(char *potf_name); void uf3_read_pot_file(int i, int j, char *potf_name); void uf3_read_pot_file(int i, int j, int k, char *potf_name); + void uf3_read_unified_pot_file(char *potf_name); + void communicate(); int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; bool pot_3b; @@ -59,6 +61,26 @@ class PairUF3 : public Pair { struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) UF3Impl *get_UF3Impl(); + int max_num_knots_2b = 0; + int max_num_coeff_2b = 0; + int max_num_knots_3b = 0; + int max_num_coeff_3b = 0; + double ***n2b_knots_array, ***n2b_coeff_array; + int **n2b_knots_array_size, **n2b_coeff_array_size; + + int ***map_3b, tot_interaction_count_3b; + double ***n3b_knots_array, ****n3b_coeff_array; + int **n3b_knots_array_size, **n3b_coeff_array_size; + + /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, + std::string jele, + TextFileReader &txtfilereader); + + void uf3_read_3b_pot_block(int itype, int jtype, int ktype, + std::string iele, std::string jele, + std::string kele, + TextFileReader &txtfilereader);*/ + //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays std::vector>>& get_n2b_knot(); From cf729fc358fc96be2ee1eed622d32fded730b775 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 10:38:00 -0400 Subject: [PATCH 066/332] Added new constructor functions in uf3_pair_bspline and uf3_triplet_bspline to construct std::vectors of knots and coefficients rom memory block --- src/ML-UF3/uf3_pair_bspline.cpp | 56 +++++++++++ src/ML-UF3/uf3_pair_bspline.h | 7 ++ src/ML-UF3/uf3_triplet_bspline.cpp | 147 +++++++++++++++++++++++++++++ src/ML-UF3/uf3_triplet_bspline.h | 5 + 4 files changed, 215 insertions(+) diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index 3ecdb2f626..1e8e2eeffa 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -78,6 +78,62 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &ukno dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); } +// Constructor +// Passing arrays +uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, + const int uknot_array_size, + const double* ucoeff_array, + const int ucoeff_array_size, + const int uknot_spacing_type) +{ + lmp = ulmp; + + knot_vect = std::vector (uknot_array, uknot_array + uknot_array_size); + coeff_vect = std::vector (ucoeff_array, ucoeff_array + ucoeff_array_size); + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing = knot_vect[4]-knot_vect[3]; + get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing = 0; + get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size = uknot_array_size; + coeff_vect_size = ucoeff_array_size; + + // Initialize B-Spline Basis Functions + for (int i = 0; i < knot_vect.size() - 4; i++) + bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); + + // Initialize Coefficients and Knots for Derivatives + // The last coefficient needs to be droped + for (int i = 0; i < coeff_vect_size - 1; i++) { + double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); + dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); + } + //What we have is a clamped bspline -->i.e value of the bspline curve at the + //knots with multiplicity equal to the degree of bspline is equal to the coefficient + // + //Therefore for the derivative bspline the very first and last knot needs to be droped + //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) + //to 3 (necessary condition for clamped quadratic bspline) + // + //Also if the coeff vector size of decreases by 1 for the derivative bspline + //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 + for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); + + // Initialize B-Spline Derivative Basis Functions + for (int i = 0; i < dnknot_vect.size() - 3; i++) + dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); +} + uf3_pair_bspline::~uf3_pair_bspline() {} int uf3_pair_bspline::get_starting_index_uniform(double r) diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index d10bfb430e..e471f02ac4 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -41,6 +41,13 @@ class uf3_pair_bspline { uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, const std::vector &ucoeff_vect, const int &uknot_spacing_type); + + uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, + const int uknot_array_size, + const double* ucoeff_array, + const int ucoeff_array_size, + const int uknot_spacing_type); + ~uf3_pair_bspline(); int knot_spacing_type; double knot_spacing=0; diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp index a2087bd3a1..0527599965 100644 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -145,6 +145,153 @@ uf3_triplet_bspline::uf3_triplet_bspline( } } +// Construct a new 3D B-Spline from arrays +uf3_triplet_bspline::uf3_triplet_bspline( + LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, + double ***ucoeff_array, const int *ucoeff_array_size, + const int &uknot_spacing_type) +{ + lmp = ulmp; + + knot_matrix.resize(3); + //utils::logmesg(lmp, "knot_matrix dim = {} {} {}\nknots = ",uknot_array_size[0], + // uknot_array_size[1], uknot_array_size[2]); + for (int i = 0; i < 3; i++) { + knot_matrix[i].resize(uknot_array_size[i]); + //utils::logmesg(lmp, "{}= ",i); + for (int j = 0; j < uknot_array_size[i]; j++) { + //utils::logmesg(lmp, "{} ", uknot_array[i][j]); + knot_matrix[i][j] = uknot_array[i][j]; + } + //utils::logmesg(lmp,"\n"); + } + + coeff_matrix.resize(ucoeff_array_size[0]); + for (int i = 0; i < ucoeff_array_size[0]; i++) { + coeff_matrix[i].resize(ucoeff_array_size[1]); + for (int j = 0; j < ucoeff_array_size[1]; j++) { + coeff_matrix[i][j].resize(ucoeff_array_size[2]); + for (int k = 0; k < ucoeff_array_size[2]; k++){ + coeff_matrix[i][j][k] = ucoeff_array[i][j][k]; + } + } + } + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; + knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; + knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; + get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing_ij = 0; + knot_spacing_ik = 0; + knot_spacing_jk = 0; + get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size_ij = knot_matrix[2].size(); + knot_vect_size_ik = knot_matrix[1].size(); + knot_vect_size_jk = knot_matrix[0].size(); + + int resolution_ij = knot_vect_size_ij - 4; + int resolution_ik = knot_vect_size_ik - 4; + int resolution_jk = knot_vect_size_jk - 4; + + // Cache Spline Basis Functions + for (int l = 0; l < resolution_ij; l++) { + bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik; l++) { + // Reuse jk Basis if Knots match + if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && + knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && + knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) + bsplines_ik.push_back(bsplines_ij[l]); + else + bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk; l++) { + bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); + } + + // Initialize Coefficients for Derivatives + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { + double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); + dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_jk.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { + double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ik.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size() - 1; i++) { + std::vector> dncoeff_vect2; + double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ij.push_back(dncoeff_vect2); + } + + std::vector> dnknot_matrix; + for (int i = 0; i < knot_matrix.size(); i++) { + std::vector dnknot_vect; + for (int j = 1; j < knot_matrix[0].size() - 1; j++) { + dnknot_vect.push_back(knot_matrix[i][j]); + } + dnknot_matrix.push_back(dnknot_vect); + } + + // Cache Derivative Spline Basis Functions + for (int l = 0; l < resolution_ij - 1; l++) { + dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik - 1; l++) { + // Reuse jk Basis if Knots match + if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && + dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && + dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) + dnbsplines_ik.push_back(dnbsplines_ij[l]); + else + dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk - 1; l++) { + dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); + } +} + + // Destructor uf3_triplet_bspline::~uf3_triplet_bspline() {} diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index 642201d879..e627a61f9e 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -47,6 +47,11 @@ class uf3_triplet_bspline { uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, const std::vector>> &ucoeff_matrix, const int &uknot_spacing_type); + + uf3_triplet_bspline(LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, + double ***ucoeff_array, const int *ucoeff_array_size, + const int &uknot_spacing_type); + ~uf3_triplet_bspline(); int knot_spacing_type; double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; From f6c8bd117869d3379358eb59ec476f162a0f2ca1 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 10:51:39 -0400 Subject: [PATCH 067/332] Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file --- potentials/{Nb_Nb_Nb.uf3 => Nb.uf3} | 9 ++++++++- potentials/Nb_Nb.uf3 | 7 ------- unittest/force-styles/tests/manybody-pair-uf3.yaml | 3 +-- 3 files changed, 9 insertions(+), 10 deletions(-) rename potentials/{Nb_Nb_Nb.uf3 => Nb.uf3} (95%) delete mode 100644 potentials/Nb_Nb.uf3 diff --git a/potentials/Nb_Nb_Nb.uf3 b/potentials/Nb.uf3 similarity index 95% rename from potentials/Nb_Nb_Nb.uf3 rename to potentials/Nb.uf3 index ac3748b33c..5f1cdb6f63 100644 --- a/potentials/Nb_Nb_Nb.uf3 +++ b/potentials/Nb.uf3 @@ -1,5 +1,12 @@ #UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: -3B 0 3 nk +2B Nb Nb 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: +3B Nb Nb Nb 0 3 nk 8.0 4.0 4.0 23 15 15 0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 diff --git a/potentials/Nb_Nb.uf3 b/potentials/Nb_Nb.uf3 deleted file mode 100644 index a8583b105d..0000000000 --- a/potentials/Nb_Nb.uf3 +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: -2B 0 3 nk -8.0 31 -0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 -27 -79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 -# diff --git a/unittest/force-styles/tests/manybody-pair-uf3.yaml b/unittest/force-styles/tests/manybody-pair-uf3.yaml index 075891e8f4..534b489c78 100644 --- a/unittest/force-styles/tests/manybody-pair-uf3.yaml +++ b/unittest/force-styles/tests/manybody-pair-uf3.yaml @@ -14,8 +14,7 @@ post_commands: ! "" input_file: in.manybody pair_style: uf3 3 pair_coeff: ! | - * * Nb_Nb.uf3 - 3b * * * Nb_Nb_Nb.uf3 + * * Nb.uf3 Nb Nb Nb Nb Nb Nb Nb Nb extract: ! "" natoms: 64 init_vdwl: -76.14388662099438 From d468ee8f7dc462da6a852136b07175ae877df2a1 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 15:22:22 -0400 Subject: [PATCH 068/332] Updated the code as we are no longer using std::vector for knots and coefficients --- src/KOKKOS/pair_uf3_kokkos.cpp | 180 ++++++++++++++++++++------------- 1 file changed, 107 insertions(+), 73 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 7bc6ef22d5..5e0882d90b 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -272,8 +272,8 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { const int num_of_elements = atom->ntypes; - std::vector>>& n2b_knot = get_n2b_knot(); - std::vector>>& n2b_coeff = get_n2b_coeff(); + //std::vector>>& n2b_knot = get_n2b_knot(); + //std::vector>>& n2b_coeff = get_n2b_coeff(); // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -291,9 +291,9 @@ template void PairUF3Kokkos::create_2b_coefficien // Count max knots for array size - int max_knots = 0; - for (int i = 1; i < n2b_knot.size(); i++) - for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size()); + int max_knots = max_num_knots_2b; + /*for (int i = 1; i < n2b_knot.size(); i++) + for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size());*/ // Copy coefficients to view @@ -302,8 +302,9 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int k = 0; k < n2b_coeff[i][j].size(); k++) { - d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff[i][j][k]; + for (int k = 0; k < max_num_coeff_2b; k++) { + //n2b_coeff[i][j].size(); k++) { + d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff_array[i][j][k]; } } } @@ -318,10 +319,11 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int k = 0; k < n2b_knot[i][j].size(); k++) { - d_n2b_knot_view(map2b_view(i, j), k) = n2b_knot[i][j][k]; + for (int k = 0; k < max_num_knots_2b; k++) { + //n2b_knot[i][j].size(); k++) { + d_n2b_knot_view(map2b_view(i, j), k) = n2b_knots_array[i][j][k]; } - d_n2b_knot_spacings_view(map2b_view(i, j)) = get_knot_spacing_2b(i,j); + d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3];//get_knot_spacing_2b(i,j); } } @@ -334,8 +336,9 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int l = 0; l < n2b_knot[i][j].size() - 4; l++) { - auto c = get_constants(&n2b_knot[i][j][l], n2b_coeff[i][j][l]); + for (int l = 0; l < n2b_knots_array_size[i][j] - 4; l++) { + //n2b_knot[i][j].size() - 4; l++) { + auto c = get_constants(&n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); for (int k = 0; k < 16; k++) constants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -349,10 +352,11 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int l = 0; l < n2b_knot[i][j].size() - 5; l++) { - double dntemp4 = 3 / (n2b_knot[i][j][l + 4] - n2b_knot[i][j][l + 1]); - double coeff = (n2b_coeff[i][j][l + 1] - n2b_coeff[i][j][l]) * dntemp4; - auto c = get_dnconstants(&n2b_knot[i][j][l + 1], coeff); + for (int l = 0; l < n2b_knots_array_size[i][j] - 5; l++) { + //n2b_knot[i][j].size() - 5; l++) { + double dntemp4 = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); + double coeff = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp4; + auto c = get_dnconstants(&n2b_knots_array[i][j][l + 1], coeff); for (int k = 0; k < 9; k++) dnconstants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -365,8 +369,8 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { const int num_of_elements = atom->ntypes; - std::vector>>>>& n3b_knot_matrix = - get_n3b_knot_matrix(); + //std::vector>>>>& n3b_knot_matrix = + // get_n3b_knot_matrix(); //std::unordered_map>>>& // n3b_coeff_matrix = get_n3b_coeff_matrix(); // Init interaction map for 3B @@ -388,21 +392,21 @@ template void PairUF3Kokkos::create_3b_coefficien // Count max knots for view - int max_knots = 0; + int max_knots = max_num_knots_3b; //In n3b_knot_matrix[i][j][k], //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, //see pair_uf3.cpp for more details - for (int i = 1; i < n3b_knot_matrix.size(); i++) + /*for (int i = 1; i < n3b_knot_matrix.size(); i++) for (int j = 1; j < n3b_knot_matrix[i].size(); j++) for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) max_knots = max(max_knots, max(n3b_knot_matrix[i][j][k][0].size(), max(n3b_knot_matrix[i][j][k][1].size(), - n3b_knot_matrix[i][j][k][2].size()))); + n3b_knot_matrix[i][j][k][2].size())));*/ // Init knot matrix view @@ -411,21 +415,27 @@ template void PairUF3Kokkos::create_3b_coefficien auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix); auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings); - for (int i = 1; i < n3b_knot_matrix.size(); i++) - for (int j = 1; j < n3b_knot_matrix[i].size(); j++) - for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) { - for (int m = 0; m < n3b_knot_matrix[i][j][k][0].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = n3b_knot_matrix[i][j][k][0][m]; - for (int m = 0; m < n3b_knot_matrix[i][j][k][1].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = n3b_knot_matrix[i][j][k][1][m]; - for (int m = 0; m < n3b_knot_matrix[i][j][k][2].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knot_matrix[i][j][k][2][m]; + for (int i = 1; i < num_of_elements + 1; i++)//n3b_knot_matrix.size(); i++) + for (int j = 1; j < num_of_elements + 1; j++)//n3b_knot_matrix[i].size(); j++) + for (int k = 1; k < num_of_elements + 1; k++){//n3b_knot_matrix[i][j].size(); k++) { + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)//n3b_knot_matrix[i][j][k][0].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = + n3b_knots_array[map_3b[i][j][k]][0][m];//n3b_knot_matrix[i][j][k][0][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)//n3b_knot_matrix[i][j][k][1].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = + n3b_knots_array[map_3b[i][j][k]][1][m];//n3b_knot_matrix[i][j][k][1][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)//n3b_knot_matrix[i][j][k][2].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = + n3b_knots_array[map_3b[i][j][k]][2][m];//n3b_knot_matrix[i][j][k][2][m]; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = get_knot_spacing_3b_ij(i,j,k); + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = + n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];//get_knot_spacing_3b_ij(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = get_knot_spacing_3b_ik(i,j,k); + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = + n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];//get_knot_spacing_3b_ik(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = get_knot_spacing_3b_jk(i,j,k); + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = + n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];//get_knot_spacing_3b_jk(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); @@ -440,11 +450,14 @@ template void PairUF3Kokkos::create_3b_coefficien for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) = - 1 / (n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][0][5] - n3b_knots_array[map_3b[i][j][k]][0][4]); + //(n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) = - 1 / (n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]); + //(n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = - 1 / (n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); + //(n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); } } } @@ -459,14 +472,14 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - std::vector>> n3b_coeff_matrix_key = - get_n3b_coeff_matrix_key(key); - for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { + //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + //std::vector>> n3b_coeff_matrix_key = + // get_n3b_coeff_matrix_key(key); + for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) {//n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) {//n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = - n3b_coeff_matrix_key[i][j][k]; + n3b_coeff_array[map_3b[n][m][o]][i][j][k];//n3b_coeff_matrix_key[i][j][k]; } } } @@ -497,40 +510,49 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - std::vector>> n3b_coeff_matrix_key = - get_n3b_coeff_matrix_key(key); - for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { + //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + //std::vector>> n3b_coeff_matrix_key = + // get_n3b_coeff_matrix_key(key); + int coeff_dim1 = n3b_coeff_array_size[map_3b[n][m][o]][0]; + int coeff_dim2 = n3b_coeff_array_size[map_3b[n][m][o]][1]; + int coeff_dim3 = n3b_coeff_array_size[map_3b[n][m][o]][2]; + for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { F_FLOAT dntemp4 = - 3 / (n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); + 3 / (n3b_knots_array[map_3b[n][m][o]][0][k + 4] - n3b_knots_array[map_3b[n][m][o]][0][k + 1]); + //(n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = - (n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; + (n3b_coeff_array[map_3b[n][m][o]][i][j][k + 1] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + //(n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { + for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { std::vector> dncoeff_vect2; - for (int j = 0; j < n3b_coeff_matrix_key[i].size() - 1; j++) { + for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size() - 1; j++) { F_FLOAT dntemp4 = - 3 / (n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); + 3 / (n3b_knots_array[map_3b[n][m][o]][1][j + 4] - n3b_knots_array[map_3b[n][m][o]][1][j + 1]); + //(n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); std::vector dncoeff_vect; - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { + for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = - (n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; + (n3b_coeff_array[map_3b[n][m][o]][i][j + 1][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + //(n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix_key.size() - 1; i++) { + for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size() - 1; i++) { F_FLOAT dntemp4 = - 3 / (n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); - for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { + 3 / (n3b_knots_array[map_3b[n][m][o]][2][i + 4] - n3b_knots_array[map_3b[n][m][o]][2][i + 1]); + //(n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); + for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = - (n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; + (n3b_coeff_array[map_3b[n][m][o]][i + 1][j][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + //(n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } @@ -552,20 +574,26 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - for (int l = 0; l < n3b_knot_matrix[n][m][o][2].size() - 4; l++) { - auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 4; l++) { + //n3b_knot_matrix[n][m][o][2].size() - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); + //auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 0, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 0; l < n3b_knot_matrix[n][m][o][1].size() - 4; l++) { - auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 4; l++) { + //n3b_knot_matrix[n][m][o][1].size() - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); + //auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 1, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 0; l < n3b_knot_matrix[n][m][o][0].size() - 4; l++) { - auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][0] -4; l++) { + //n3b_knot_matrix[n][m][o][0].size() - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); + //auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 2, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -581,20 +609,26 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - for (int l = 1; l < n3b_knot_matrix[n][m][o][2].size() - 5; l++) { - auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 5; l++) { + //n3b_knot_matrix[n][m][o][2].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); + //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 1; l < n3b_knot_matrix[n][m][o][1].size() - 5; l++) { - auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 5; l++) { + //n3b_knot_matrix[n][m][o][1].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); + //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 1; l < n3b_knot_matrix[n][m][o][0].size() - 5; l++) { - auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][0] - 5; l++) { + //n3b_knot_matrix[n][m][o][0].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); + //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; From 4c1be999fa8aebf264db7fe94f4cf0d095540e16 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 15:31:42 -0400 Subject: [PATCH 069/332] Removed reference to std::vector knots and coefficients; commented out getter functions --- src/ML-UF3/pair_uf3.cpp | 38 ++++++++++++++++++++------------------ src/ML-UF3/pair_uf3.h | 4 ++-- 2 files changed, 22 insertions(+), 20 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index b6986d422f..8e853ab35b 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -39,9 +39,9 @@ namespace LAMMPS_NS{ struct UF3Impl { - std::vector>> n2b_knot, n2b_coeff; - std::vector>>>> n3b_knot_matrix; - std::unordered_map>>> n3b_coeff_matrix; + //std::vector>> n2b_knot, n2b_coeff; + //std::vector>>>> n3b_knot_matrix; + //std::unordered_map>>> n3b_coeff_matrix; std::vector> UFBS2b; std::vector>> UFBS3b; @@ -289,12 +289,12 @@ void PairUF3::allocate() "pair:n2b_coeff_array_size"); // Contains knot_vect of 2-body potential for type i and j - uf3_impl->n2b_knot.resize(num_of_elements + 1); - uf3_impl->n2b_coeff.resize(num_of_elements + 1); + //uf3_impl->n2b_knot.resize(num_of_elements + 1); + //uf3_impl->n2b_coeff.resize(num_of_elements + 1); uf3_impl->UFBS2b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - uf3_impl->n2b_knot[i].resize(num_of_elements + 1); - uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); + //uf3_impl->n2b_knot[i].resize(num_of_elements + 1); + //uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); uf3_impl->UFBS2b[i].resize(num_of_elements + 1); } if (pot_3b) { @@ -345,13 +345,13 @@ void PairUF3::allocate() memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); - uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); + //uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); + //uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); uf3_impl->UFBS3b[i].resize(num_of_elements + 1); for (int j = 1; j < num_of_elements + 1; j++) { - uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); + //uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); } } @@ -1085,7 +1085,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } } -void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) +/*void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -1646,7 +1646,7 @@ void PairUF3::uf3_read_pot_file(char *potf_name) "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", potf_name); fclose(fp); -} +}*/ /* ---------------------------------------------------------------------- init specific to this pair style @@ -2118,25 +2118,27 @@ double PairUF3::memory_usage() //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays -std::vector>>& PairUF3::get_n2b_knot() +/*std::vector>>& PairUF3::get_n2b_knot() { return uf3_impl->n2b_knot; -} - +}*/ +/* std::vector>>& PairUF3::get_n2b_coeff() { return uf3_impl->n2b_coeff; -} +}*/ //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays +/* std::vector>>>>& PairUF3::get_n3b_knot_matrix() { return uf3_impl->n3b_knot_matrix; -} +}*/ //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays +/* std::vector>>& PairUF3::get_n3b_coeff_matrix_key(std::string key) { @@ -2160,4 +2162,4 @@ double PairUF3::get_knot_spacing_3b_jk(int i, int j, int k) { return uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } - +*/ diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 82ce716042..4c70ab7efe 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -83,14 +83,14 @@ class PairUF3 : public Pair { //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays - std::vector>>& get_n2b_knot(); + /*std::vector>>& get_n2b_knot(); std::vector>>& get_n2b_coeff(); std::vector>>>>& get_n3b_knot_matrix(); std::vector>>& get_n3b_coeff_matrix_key(std::string key); double get_knot_spacing_2b(int i, int j); double get_knot_spacing_3b_ij(int i, int j, int k); double get_knot_spacing_3b_ik(int i, int j, int k); - double get_knot_spacing_3b_jk(int i, int j, int k); + double get_knot_spacing_3b_jk(int i, int j, int k);*/ int *neighshort, maxshort; // short neighbor list array for 3body interaction }; From e590e27faa2cff7fb194550185c3488cae6fce48 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 16 Apr 2024 19:56:37 -0400 Subject: [PATCH 070/332] create_atoms: direct type label support --- doc/src/create_atoms.rst | 12 +++++++++--- src/create_atoms.cpp | 8 ++++++-- 2 files changed, 15 insertions(+), 5 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 7f67670506..8aedf62d82 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -10,7 +10,7 @@ Syntax create_atoms type style args keyword values ... -* type = atom type (1-Ntypes) of atoms to create (offset for molecule creation) +* type = atom type (1-Ntypes or type label) of atoms to create (offset for molecule creation) * style = *box* or *region* or *single* or *mesh* or *random* .. parsed-literal:: @@ -37,7 +37,7 @@ Syntax seed = random # seed (positive integer) *basis* values = M itype M = which basis atom - itype = atom type (1-N) to assign to this basis atom + itype = atom type (1-Ntypes or type label) to assign to this basis atom *ratio* values = frac seed frac = fraction of lattice sites (0 to 1) to populate randomly seed = random # seed (positive integer) @@ -74,7 +74,13 @@ Examples .. code-block:: LAMMPS create_atoms 1 box - create_atoms 3 region regsphere basis 2 3 + + labelmap atom 1 Pt + create_atoms Pt box + + labelmap atom 1 C 2 Si + create_atoms C region regsphere basis Si C + create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 578ce999f5..ec9d8078a2 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -89,7 +89,9 @@ void CreateAtoms::command(int narg, char **arg) // parse arguments if (narg < 2) utils::missing_cmd_args(FLERR, "create_atoms", error); - ntype = utils::inumeric(FLERR, arg[0], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp); + ntype = utils::inumeric(FLERR, typestr?typestr:arg[0], false, lmp); + delete[] typestr; const char *meshfile; int iarg; @@ -163,7 +165,9 @@ void CreateAtoms::command(int narg, char **arg) if (strcmp(arg[iarg], "basis") == 0) { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms basis", error); int ibasis = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - int itype = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[iarg + 2], Atom::ATOM, lmp); + int itype = utils::inumeric(FLERR, typestr?typestr:arg[iarg + 2], false, lmp); + delete[] typestr; if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Out of range basis setting '{} {}' in create_atoms command", ibasis, itype); From a1826b136473d3eba4305452af5f14707e4217e2 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Wed, 17 Apr 2024 00:16:00 -0400 Subject: [PATCH 071/332] fix_deposit: direct type label support --- doc/src/fix_deposit.rst | 6 ++++-- src/fix_deposit.cpp | 10 ++++++---- 2 files changed, 10 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index 5264999839..02cb5caff8 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * deposit = style name of this fix command * N = # of atoms or molecules to insert -* type = atom type to assign to inserted atoms (offset for molecule insertion) +* type = atom type (1-Ntypes or type label) to assign to inserted atoms (offset for molecule insertion) * M = insert a single atom or molecule every M steps * seed = random # seed (positive integer) * one or more keyword/value pairs may be appended to args @@ -73,9 +73,11 @@ Examples fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box fix 2 newatoms deposit 10000 1 500 12345 region disk near 2.0 vz -1.0 -0.8 - fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice fix 5 insert deposit 200 2 100 777 region disk gaussian 5.0 5.0 9.0 1.0 units box + labelmap atom 1 Au + fix 4 sputter deposit 1000 Au 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice + Description """"""""""" diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index d8ea665149..97e76c6ccc 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -59,10 +59,12 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : // required args - ninsert = utils::inumeric(FLERR,arg[3],false,lmp); - ntype = utils::inumeric(FLERR,arg[4],false,lmp); - nfreq = utils::inumeric(FLERR,arg[5],false,lmp); - seed = utils::inumeric(FLERR,arg[6],false,lmp); + ninsert = utils::inumeric(FLERR, arg[3], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[4], Atom::ATOM, lmp); + ntype = utils::inumeric(FLERR, typestr?typestr:arg[4], false, lmp); + delete[] typestr; + nfreq = utils::inumeric(FLERR, arg[5], false, lmp); + seed = utils::inumeric(FLERR, arg[6], false, lmp); if (seed <= 0) error->all(FLERR,"Illegal fix deposit command"); From 18ae98201b35dc93e7409c8512bbe40a09f885d6 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Wed, 17 Apr 2024 10:51:21 -0400 Subject: [PATCH 072/332] Updated the documentation about UF3 LAMMPS potential file --- doc/src/pair_uf3.rst | 111 ++++++++++++++++--------------------------- 1 file changed, 41 insertions(+), 70 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 4c8e25d05b..dfebf4babd 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -25,24 +25,13 @@ Examples .. code-block:: LAMMPS pair_style uf3 3 - pair_coeff 1 1 Nb_Nb.uf3 - pair_coeff 3b 1 1 1 Nb_Nb_Nb.uf3 + pair_coeff * * Nb.uf3 Nb pair_style uf3 2 - pair_coeff 1 1 Nb_Nb.uf3 - pair_coeff 1 2 Nb_Sn.uf3 - pair_coeff 2 2 Sn_Sn.uf3 + pair_coeff * * NbSn.uf3 Nb Sn pair_style uf3 3 - pair_coeff 1 1 Nb_Nb.uf3 - pair_coeff 1 2 Nb_Sn.uf3 - pair_coeff 2 2 Sn_Sn.uf3 - pair_style 3b 1 1 1 Nb_Nb_Nb.uf3 - pair_style 3b 1 1 2 Nb_Nb_Sn.uf3 - pair_style 3b 1 2 2 Nb_Sn_Sn.uf3 - pair_style 3b 2 1 1 Sn_Nb_Nb.uf3 - pair_style 3b 2 1 2 Sn_Nb_Sn.uf3 - pair_style 3b 2 2 2 Sn_Sn_Sn.uf3 + pair_coeff * * NbSn.uf3 Nb Sn Description """"""""""" @@ -70,16 +59,13 @@ interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. -The UF3 LAMMPS potential files are provided using multiple pair_coeff -commands. A single UF3 LAMMPS potential file contains information about -one particular interaction only. +With *uf3* style only a single pair_coeff command is used to indicate the +UF3 LAMMPS potential file containing all the two- and three-body interactions +followed by N additional arguments specifying the mapping of UF3 elements to +LAMMPS atom types, where N is the number of LAMMPS atom types: -.. note:: - - Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for - which the specified potential file should be used for is not - determined from the potential file, but is rather determined from the - user provided atom type numbers after pair_coeff. +* UF3 LAMMPS potential file +* N elements names = mapping of UF3 elements to atom types As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B'), the pair_coeff command will be: @@ -87,64 +73,37 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements .. code-block:: LAMMPS pair_style uf3 3 - pair_coeff 1 1 A_A.uf3 - pair_coeff 1 2 A_B.uf3 - pair_coeff 2 2 B_B.uf3 - pair_coeff 3b 1 1 1 A_A_A.uf3 - pair_coeff 3b 1 1 2 A_A_B.uf3 - pair_coeff 3b 1 2 2 A_B_B.uf3 - pair_coeff 3b 2 1 1 B_A_A.uf3 - pair_coeff 3b 2 1 2 B_A_B.uf3 - pair_coeff 3b 2 2 2 B_B_B.uf3 + pair_coeff * * AB.uf3 A B + +The AB.uf3 file should conatin all two-body (A-A, A-B, B-B) and three-body +(A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B). If a value of "2" is specified in the :code:`pair_style uf3` command, -only the two-body potential files are needed. For 3-body interaction the +only the two-body potentials are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here -`_) for -generating the UF3 LAMMPS potential files from the UF3 JSON potentials. - -LAMMPS wild-card character "*" can also be used to specify a single UF3 -LAMMPS potential file for multiple interaction. For example- - -.. code-block:: LAMMPS - - pair_style uf3 3 - pair_coeff * * A_A - pair_coeff 3b 1 * * A_A_A - pair_coeff 3b 2 * * B_B_B - -The file A_A will be used for 2-body interaction between atom types 1-1, -1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types -1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file -for all types of interactions is **not** the recommended way of using -:code:`pair_style uf3` and will often lead to **incorrect results**. +`_) for +generating the UF3 LAMMPS potential file from the UF3 JSON potentials. ---------- -UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS -distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should -start with :code:`#UF3 POT` and end with :code:`#` characters. Following -shows the format of a generic 2-body UF3 LAMMPS potential file- +UF3 LAMMPS potential file in the *potentials* directory of the LAMMPS +distribution have a ".uf3" suffix. The interaction block in UF3 LAMMPS potential +file should start with :code:`#UF3 POT` and end with :code:`#` characters. +Following shows the format of a generic 2-body and 3-body potential block in +UF3 LAMMPS potential file- .. code-block:: LAMMPS #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE - 2B LEADING_TRIM TRAILING_TRIM + 2B ELEMENT1 ELEMENT2 LEADING_TRIM TRAILING_TRIM Rij_CUTOFF NUM_OF_KNOTS BSPLINE_KNOTS NUM_OF_COEFF COEFF # - -The second line indicates whether the potential file contains data for 2-body (:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by :code:`LEADING_TRIM` and :code:`TRAILING_TRIM` number on the same line. The current implementation is only tested for :code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. If other values are used LAMMPS is terminated after issuing an error message. The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described by the potential file. :code:`NUM_OF_KNOTS` is the number of knots (or the length of the knot vector) present on the very next line. The :code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. :code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated. - -The format of a generic 3-body UF3 LAMMPS potential file is as follow- - -.. code-block:: LAMMPS - #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE - 3B LEADING_TRIM TRAILING_TRIM + 3B ELEMENT1 ELEMENT2 ELEMENT3 LEADING_TRIM TRAILING_TRIM Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ BSPLINE_KNOTS_FOR_JK BSPLINE_KNOTS_FOR_IK @@ -164,10 +123,22 @@ The format of a generic 3-body UF3 LAMMPS potential file is as follow- . # -Similar to the 2-body potential file, the third line sets the cutoffs -and length of the knots. The cutoff distance between atom-type I and J -is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and -between J and K is :code:`Rjk_CUTOFF`. +The second line indicates whether the block contains data for 2-body +(:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by element +combination interaction, :code:`LEADING_TRIM` and :code:`TRAILING_TRIM` +number on the same line. The current implementation is only tested for +:code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. +If other values are used LAMMPS is terminated after issuing an error message. +The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described +by the potential block. :code:`NUM_OF_KNOTS` is the number of knots +(or the length of the knot vector) present on the very next line. The +:code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. +:code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. +All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated. +Similar to the 2-body potential block, the third line sets the cutoffs and +length of the knots. The cutoff distance between atom-type I and J is +:code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between +J and K is :code:`Rjk_CUTOFF`. .. note:: @@ -204,7 +175,7 @@ This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. This pair style does not write its information to :doc:`binary restart -files `, since it is stored in potential files. +files `, since it is stored in potential file. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the @@ -219,7 +190,7 @@ if LAMMPS was built with that package. See the :doc:`Build package This pair style requires the :doc:`newton ` setting to be "on". -The UF3 LAMMPS potential files provided with LAMMPS (see the potentials +The UF3 LAMMPS potential file provided with LAMMPS (see the potentials directory) are parameterized for metal :doc:`units `. The single() function of 'uf3' pair style only return the 2-body From e84540c626c88c4eb1a4edfd2f02da15d4084828 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Wed, 17 Apr 2024 14:35:00 -0400 Subject: [PATCH 073/332] fix/mol/swap: direct type label support --- doc/src/fix_mol_swap.rst | 6 ++++-- src/MC/fix_mol_swap.cpp | 12 ++++++++---- 2 files changed, 12 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst index b344b9c0e6..127c0876ff 100644 --- a/doc/src/fix_mol_swap.rst +++ b/doc/src/fix_mol_swap.rst @@ -14,7 +14,7 @@ Syntax * atom/swap = style name of this fix command * N = invoke this fix every N steps * X = number of swaps to attempt every N steps -* itype,jtype = two atom types to swap with each other +* itype,jtype = two atom types (1-Ntypes or type label) to swap with each other * seed = random # seed (positive integer) * T = scaling temperature of the MC swaps (temperature units) * zero or more keyword/value pairs may be appended to args @@ -32,7 +32,9 @@ Examples .. code-block:: LAMMPS fix 2 all mol/swap 100 1 2 3 29494 300.0 ke no - fix mySwap fluid mol/swap 500 10 1 2 482798 1.0 + + labelmap atom 1 A 2 B + fix mySwap fluid mol/swap 500 10 A B 482798 1.0 Description """"""""""" diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index f496d4a9c5..666d1dd36b 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -56,10 +56,14 @@ FixMolSwap::FixMolSwap(LAMMPS *lmp, int narg, char **arg) : // parse args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - ncycles = utils::inumeric(FLERR,arg[4],false,lmp); - itype = utils::inumeric(FLERR,arg[5],false,lmp); - jtype = utils::inumeric(FLERR,arg[6],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + ncycles = utils::inumeric(FLERR, arg[4], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[5], Atom::ATOM, lmp); + itype = utils::inumeric(FLERR, typestr?typestr:arg[5], false, lmp); + delete[] typestr; + typestr = utils::expand_type(FLERR, arg[6], Atom::ATOM, lmp); + jtype = utils::inumeric(FLERR, typestr?typestr:arg[6], false, lmp); + delete[] typestr; seed = utils::inumeric(FLERR,arg[7],false,lmp); double temperature = utils::numeric(FLERR,arg[8],false,lmp); From 3310180a9ff8481c4bef2b990e5030f552f77026 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Wed, 17 Apr 2024 16:45:05 -0400 Subject: [PATCH 074/332] Fixed trailing whitespaces --- doc/src/pair_uf3.rst | 4 +- src/KOKKOS/pair_uf3_kokkos.cpp | 14 ++--- src/ML-UF3/pair_uf3.cpp | 98 ++++++++++++++++---------------- src/ML-UF3/pair_uf3.h | 2 +- src/ML-UF3/uf3_pair_bspline.cpp | 2 +- src/ML-UF3/uf3_pair_bspline.h | 2 +- src/ML-UF3/uf3_triplet_bspline.h | 2 +- 7 files changed, 62 insertions(+), 62 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index dfebf4babd..d89fdb21bf 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -74,7 +74,7 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements pair_style uf3 3 pair_coeff * * AB.uf3 A B - + The AB.uf3 file should conatin all two-body (A-A, A-B, B-B) and three-body (A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B). @@ -130,7 +130,7 @@ number on the same line. The current implementation is only tested for :code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. If other values are used LAMMPS is terminated after issuing an error message. The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described -by the potential block. :code:`NUM_OF_KNOTS` is the number of knots +by the potential block. :code:`NUM_OF_KNOTS` is the number of knots (or the length of the knot vector) present on the very next line. The :code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. :code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 5e0882d90b..d24ba44d9f 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -419,22 +419,22 @@ template void PairUF3Kokkos::create_3b_coefficien for (int j = 1; j < num_of_elements + 1; j++)//n3b_knot_matrix[i].size(); j++) for (int k = 1; k < num_of_elements + 1; k++){//n3b_knot_matrix[i][j].size(); k++) { for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)//n3b_knot_matrix[i][j][k][0].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = + d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = n3b_knots_array[map_3b[i][j][k]][0][m];//n3b_knot_matrix[i][j][k][0][m]; for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)//n3b_knot_matrix[i][j][k][1].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = + d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = n3b_knots_array[map_3b[i][j][k]][1][m];//n3b_knot_matrix[i][j][k][1][m]; for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)//n3b_knot_matrix[i][j][k][2].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = + d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knots_array[map_3b[i][j][k]][2][m];//n3b_knot_matrix[i][j][k][2][m]; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];//get_knot_spacing_3b_ij(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];//get_knot_spacing_3b_ik(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];//get_knot_spacing_3b_jk(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } @@ -456,7 +456,7 @@ template void PairUF3Kokkos::create_3b_coefficien 1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]); //(n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = - 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); //(n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); } } diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 8e853ab35b..6252f30d40 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -59,7 +59,7 @@ PairUF3::PairUF3(LAMMPS *lmp) : { uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists - one_coeff = 1; // 1 if allows only one coeff * * call + one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; neighshort = nullptr; @@ -190,7 +190,7 @@ void PairUF3::communicate() (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); MPI_Bcast(&n2b_coeff_array_size[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - + MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); @@ -214,7 +214,7 @@ void PairUF3::communicate() if (comm->me != 0) { memory->destroy(n2b_knots_array); memory->destroy(n2b_coeff_array); - + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, "pair:n2b_knots_array"); memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, @@ -225,12 +225,12 @@ void PairUF3::communicate() memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, "pair:n3b_knots_array"); - + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); } } - + MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); @@ -356,7 +356,7 @@ void PairUF3::allocate() } } memory->create(neighshort, maxshort, "pair:neighshort"); - + } } @@ -372,7 +372,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) const int num_of_elements = atom->ntypes; - //if (true) { + //if (true) { FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, @@ -412,7 +412,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Expected 6 words on line {} of {} file " "but found {} word/s", line_counter, potf_name, fp2nd_line.count()); - + //get the elements std::string element1 = fp2nd_line.next_string(); std::string element2 = fp2nd_line.next_string(); @@ -430,7 +430,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) break; } } - + if ((itype != 0) && (jtype != 0)) { //Trailing and leading trim check int leading_trim = fp2nd_line.next_int(); @@ -457,7 +457,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //cut is used in init_one which is called by pair.cpp at line 267 //where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); //MPI_Bcast - cut[jtype][itype] = cut[itype][jtype]; + cut[jtype][itype] = cut[itype][jtype]; int num_knots_2b = fp3rd_line.next_int(); n2b_knots_array_size[itype][jtype] = num_knots_2b; //MPI_Bcast @@ -472,7 +472,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(1); line_counter++; ValueTokenizer fp5th_line(temp_line); - + int num_coeff_2b = fp5th_line.next_int(); n2b_coeff_array_size[itype][jtype] = num_coeff_2b; //MPI_Bcast n2b_coeff_array_size[jtype][itype] = num_coeff_2b; //MPI_Bcast @@ -485,7 +485,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Expected 7 words on line {} of {} file" "but found {} word/s", line_counter, potf_name, fp2nd_line.count()); - + if (nbody_on_file == "3B") { //get the elements std::string element1 = fp2nd_line.next_string(); @@ -512,7 +512,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) break; } } - + if ((itype != 0) && (jtype != 0) && (ktype!=0)) { //Trailing and leading trim check int leading_trim = fp2nd_line.next_int(); @@ -530,33 +530,33 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(6); line_counter++; ValueTokenizer fp3rd_line(temp_line); - + if (fp3rd_line.count() != 6) error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line => " "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK " "NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ Found {} number/s", fp3rd_line.count()); - + double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); double cut3b_rik = fp3rd_line.next_double(); - + if (cut3b_rij != cut3b_rik) error->all(FLERR, "UF3: rij!=rik for {}-{}-{}. " "Current implementation only works for rij=rik", element1, element2, element3); - + if (2 * cut3b_rik != cut3b_rjk) error->all(FLERR, "UF3: 2rij=2rik!=rik for {}-{}-{}. " "Current implementation only works for 2rij=2rik!=rik", element1, element2, element3); - cut_3b_list[itype][jtype] = + cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); //MPI_Bcast - cut_3b_list[itype][ktype] = + cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); //MPI_Bcast cut_3b[itype][jtype][ktype] = cut3b_rij; //MPI_Bcast @@ -569,7 +569,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; //MPI_Bcast n3b_knots_array_size[map_3b[itype][jtype][ktype]][1] = num_knots_3b_ik; n3b_knots_array_size[map_3b[itype][jtype][ktype]][2] = num_knots_3b_ij; - + n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; //MPI_Bcast n3b_knots_array_size[map_3b[itype][ktype][jtype]][1] = num_knots_3b_ij; n3b_knots_array_size[map_3b[itype][ktype][jtype]][2] = num_knots_3b_ik; @@ -577,7 +577,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_jk); max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ik); max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //MPI_Bcast - + //skip next 3 line txtfilereader.skip_line(); line_counter++; @@ -597,7 +597,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "SHAPE_OF_COEFF_MATRIX[I][J][K] " "found {} numbers", fp7th_line.count()); - + int coeff_matrix_dim1 = fp7th_line.next_int(); int coeff_matrix_dim2 = fp7th_line.next_int(); int coeff_matrix_dim3 = fp7th_line.next_int(); @@ -609,7 +609,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[map_3b[itype][ktype][jtype]][0] = coeff_matrix_dim2; n3b_coeff_array_size[map_3b[itype][ktype][jtype]][1] = coeff_matrix_dim1; n3b_coeff_array_size[map_3b[itype][ktype][jtype]][2] = coeff_matrix_dim3; - + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim1); max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim2); max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim3); @@ -656,14 +656,14 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (max_num_knots_3b > 0) memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, "pair:n3b_knots_array"); - + else error->all(FLERR, "UF3: Error reading the size of 3B knot vector\n" "Possibly no 3B UF3 potential block detected in {} file", potf_name); - - if (max_num_coeff_3b > 0) + + if (max_num_coeff_3b > 0) memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); else @@ -673,7 +673,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) potf_name); } - //Go back to the begning of the file + //Go back to the begning of the file txtfilereader.rewind(); //Go through the file again and fill knot and coeff arrays @@ -720,7 +720,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //skip the next two tokens fp2nd_line.skip(2); - + //uk or nk? std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { @@ -738,7 +738,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if ((itype != 0) && (jtype != 0)) { //skip line containing info of cutoff and knot vect size txtfilereader.skip_line(); - + int num_knots_2b = n2b_knots_array_size[itype][jtype]; temp_line = txtfilereader.next_line(num_knots_2b); @@ -748,7 +748,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" "Expecter {} numbers on 4th line of the block but found {} " "numbers", num_knots_2b,fp4th_line.count()); - + for (int k = 0; k < num_knots_2b; k++) { n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); //MPI_Bcast n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; @@ -810,7 +810,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) break; } } - + //skip the next two tokens fp2nd_line.skip(2); @@ -828,10 +828,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Found {} on the 2nd line of {}-{}-{} interaction block", knot_type, element1, element2, element3); - if ((itype != 0) && (jtype != 0) && (ktype!=0)) { + if ((itype != 0) && (jtype != 0) && (ktype!=0)) { //skip line containing info of cutoffs and knot vector sizes txtfilereader.skip_line(); - + int num_knots_3b_jk = n3b_knots_array_size[map_3b[itype][jtype][ktype]][0]; int num_knots_3b_ik = n3b_knots_array_size[map_3b[itype][jtype][ktype]][1]; int num_knots_3b_ij = n3b_knots_array_size[map_3b[itype][jtype][ktype]][2]; @@ -904,21 +904,21 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int coeff_matrix_dim2 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1]; int coeff_matrix_dim3 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2]; - if (num_knots_3b_jk != coeff_matrix_dim3 + 3 + 1) + if (num_knots_3b_jk != coeff_matrix_dim3 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_JK) and coeff (coeff_matrix_dim3) data " "nknots!=ncoeffs + 3 + 1", element1, element2, element3); - if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) + if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IK) and coeff (coeff_matrix_dim2) data " "nknots!=ncoeffs + 3 + 1", element1, element2, element3); - - if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) + + if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IJ) and coeff (coeff_matrix_dim1) data " @@ -994,11 +994,11 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_type_2b[i][j] = knot_spacing_type_2b[i_mapped_to][j_mapped_to]; for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) - n2b_knots_array[i][j][knot_no] = + n2b_knots_array[i][j][knot_no] = n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; for (int coeff_no = 0; coeff_no < max_num_coeff_2b; coeff_no++) - n2b_coeff_array[i][j][coeff_no] = + n2b_coeff_array[i][j][coeff_no] = n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; setflag[i][j] = 1; @@ -1013,7 +1013,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int k = 1; k < num_of_elements + 1; k++) { if (setflag_3b[i][j][k] != 1) { //i-j-k interaction not set - + //maybe i-j-k is mapped to some other atom type interaction? int i_mapped_to = map[i]+1; //+1 as map starts from 0 int j_mapped_to = map[j]+1; //+1 as map starts from 0 @@ -1032,7 +1032,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "{} file", i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, i_mapped_to, j_mapped_to, k_mapped_to, potf_name); - + cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], cut_3b_list[i][j]); @@ -1054,15 +1054,15 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[key][1] = n3b_coeff_array_size[mapped_to_key][1]; n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; - min_cut_3b[i][j][k][0] = + min_cut_3b[i][j][k][0] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0];//n3b_knots_array[key][0][0]; - - min_cut_3b[i][j][k][1] = + + min_cut_3b[i][j][k][1] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1];//n3b_knots_array[key][1][0]; - - min_cut_3b[i][j][k][2] = + + min_cut_3b[i][j][k][2] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2];//n3b_knots_array[key][2][0]; - + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; @@ -1075,7 +1075,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int coeff1 = 0; coeff1 < n3b_coeff_array_size[key][0]; coeff1++) for (int coeff2 = 0; coeff2 < n3b_coeff_array_size[key][1]; coeff2++) for (int coeff3 = 0; coeff3 < n3b_coeff_array_size[key][2]; coeff3++) - n3b_coeff_array[key][coeff1][coeff2][coeff3] = + n3b_coeff_array[key][coeff1][coeff2][coeff3] = n3b_coeff_array[mapped_to_key][coeff1][coeff2][coeff3]; setflag_3b[i][j][k] = 1; } @@ -2058,7 +2058,7 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_knots_array_size bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_coeff_array_size - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * sizeof(double); //n2b_knots_array diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 4c70ab7efe..3bb0fe0381 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -75,7 +75,7 @@ class PairUF3 : public Pair { /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, std::string jele, TextFileReader &txtfilereader); - + void uf3_read_3b_pot_block(int itype, int jtype, int ktype, std::string iele, std::string jele, std::string kele, diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index 1e8e2eeffa..92068d117d 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -87,7 +87,7 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, const int uknot_spacing_type) { lmp = ulmp; - + knot_vect = std::vector (uknot_array, uknot_array + uknot_array_size); coeff_vect = std::vector (ucoeff_array, ucoeff_array + ucoeff_array_size); diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index e471f02ac4..3f4fe696ef 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -41,7 +41,7 @@ class uf3_pair_bspline { uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, const std::vector &ucoeff_vect, const int &uknot_spacing_type); - + uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, const int uknot_array_size, const double* ucoeff_array, diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index e627a61f9e..11fb575570 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -47,7 +47,7 @@ class uf3_triplet_bspline { uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, const std::vector>> &ucoeff_matrix, const int &uknot_spacing_type); - + uf3_triplet_bspline(LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, double ***ucoeff_array, const int *ucoeff_array_size, const int &uknot_spacing_type); From b3e03d5188ded4751d6ae0c58c6e1de90ef21e51 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Wed, 17 Apr 2024 18:56:28 -0400 Subject: [PATCH 075/332] refactor expand_types to return int --- src/MC/fix_mol_swap.cpp | 8 ++------ src/create_atoms.cpp | 8 ++------ src/fix_deposit.cpp | 4 +--- src/utils.cpp | 14 ++++++++++++++ src/utils.h | 6 ++++++ 5 files changed, 25 insertions(+), 15 deletions(-) diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index 666d1dd36b..de408df204 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -58,12 +58,8 @@ FixMolSwap::FixMolSwap(LAMMPS *lmp, int narg, char **arg) : nevery = utils::inumeric(FLERR, arg[3], false, lmp); ncycles = utils::inumeric(FLERR, arg[4], false, lmp); - char *typestr = utils::expand_type(FLERR, arg[5], Atom::ATOM, lmp); - itype = utils::inumeric(FLERR, typestr?typestr:arg[5], false, lmp); - delete[] typestr; - typestr = utils::expand_type(FLERR, arg[6], Atom::ATOM, lmp); - jtype = utils::inumeric(FLERR, typestr?typestr:arg[6], false, lmp); - delete[] typestr; + itype = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); + jtype = utils::expand_type_int(FLERR, arg[6], Atom::ATOM, lmp); seed = utils::inumeric(FLERR,arg[7],false,lmp); double temperature = utils::numeric(FLERR,arg[8],false,lmp); diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index ec9d8078a2..be649dae2a 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -89,9 +89,7 @@ void CreateAtoms::command(int narg, char **arg) // parse arguments if (narg < 2) utils::missing_cmd_args(FLERR, "create_atoms", error); - char *typestr = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp); - ntype = utils::inumeric(FLERR, typestr?typestr:arg[0], false, lmp); - delete[] typestr; + ntype = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); const char *meshfile; int iarg; @@ -165,9 +163,7 @@ void CreateAtoms::command(int narg, char **arg) if (strcmp(arg[iarg], "basis") == 0) { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms basis", error); int ibasis = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - char *typestr = utils::expand_type(FLERR, arg[iarg + 2], Atom::ATOM, lmp); - int itype = utils::inumeric(FLERR, typestr?typestr:arg[iarg + 2], false, lmp); - delete[] typestr; + int itype = utils::expand_type_int(FLERR, arg[iarg + 2], Atom::ATOM, lmp); if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Out of range basis setting '{} {}' in create_atoms command", ibasis, itype); diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index 97e76c6ccc..300a30d832 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -60,9 +60,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : // required args ninsert = utils::inumeric(FLERR, arg[3], false, lmp); - char *typestr = utils::expand_type(FLERR, arg[4], Atom::ATOM, lmp); - ntype = utils::inumeric(FLERR, typestr?typestr:arg[4], false, lmp); - delete[] typestr; + ntype = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); nfreq = utils::inumeric(FLERR, arg[5], false, lmp); seed = utils::inumeric(FLERR, arg[6], false, lmp); diff --git a/src/utils.cpp b/src/utils.cpp index 8aa33e14e6..b604f730a0 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -915,6 +915,20 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int return nullptr; } +/* ------------------------------------------------------------------------- + Expand type string to integer-valued numeric type from labelmap. + Not guaranteed to return a valid type. + For example, type <= 0 or type > Ntypes is checked in calling routine. +------------------------------------------------------------------------- */ + +int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp) +{ + char *typestr = expand_type(file, line, str, mode, lmp); + int out = inumeric(FLERR, typestr?typestr:str, false, lmp); + delete[] typestr; + return out; +} + /* ---------------------------------------------------------------------- Check grid reference for valid Compute or Fix which produces per-grid data errstr = name of calling command used if error is generated diff --git a/src/utils.h b/src/utils.h index 335016831d..383927ad34 100644 --- a/src/utils.h +++ b/src/utils.h @@ -379,6 +379,12 @@ namespace utils { char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp); + /*! Expand type label string into its equivalent integer-valued numeric type + * + * This function has the same arguments as expand_type() but returns an integer value */ + + int expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp); + /*! Check grid reference for valid Compute or Fix which produces per-grid data * * This function checks if a command argument in the input script From eec037ac5e65760bd8e435ba5c8383f2a169f0a4 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 13:41:51 -0400 Subject: [PATCH 076/332] make use of refactored expand_type elsewhere --- src/set.cpp | 50 ++++++++++++++++---------------------------------- 1 file changed, 16 insertions(+), 34 deletions(-) diff --git a/src/set.cpp b/src/set.cpp index cee769a573..ab9b879849 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -90,22 +90,16 @@ void Set::command(int narg, char **arg) if (strcmp(arg[iarg],"type") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set type", error); - if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); - else { - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - } + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1], 1); + else ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); set(TYPE); iarg += 2; } else if (strcmp(arg[iarg],"type/fraction") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + fraction = utils::numeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/fraction command", newtype); if (fraction < 0.0 || fraction > 1.0) @@ -117,11 +111,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/ratio") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + fraction = utils::numeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/ratio command", newtype); if (fraction < 0.0 || fraction > 1.0) @@ -133,11 +125,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/subset") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + nsubset = utils::bnumeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/subset command", newtype); if (nsubset < 0) @@ -485,9 +475,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"bond") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::BOND,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::BOND, lmp); if (atom->avec->bonds_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nbondtypes) @@ -497,9 +485,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ANGLE,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp); if (atom->avec->angles_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nangletypes) @@ -509,9 +495,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"dihedral") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::DIHEDRAL,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp); if (atom->avec->dihedrals_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->ndihedraltypes) @@ -521,9 +505,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"improper") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::IMPROPER,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp); if (atom->avec->impropers_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nimpropertypes) @@ -758,7 +740,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - if (char *typestr = utils::expand_type(FLERR,id,Atom::ATOM,lmp)) { + if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { // is this mem leak? delete[] id; id = typestr; } From 1815a00fd05f980d3033b53b5ef58b40447acd0b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 14:12:23 -0400 Subject: [PATCH 077/332] cleanup --- src/set.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/set.cpp b/src/set.cpp index ab9b879849..5f06f18a42 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -740,7 +740,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { // is this mem leak? + if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { delete[] id; id = typestr; } From 267e75133aea949656400694b36df9d8232197e0 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 14:30:27 -0400 Subject: [PATCH 078/332] generalize passthrough args --- src/utils.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils.cpp b/src/utils.cpp index b604f730a0..55b029fc0d 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -924,7 +924,7 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp) { char *typestr = expand_type(file, line, str, mode, lmp); - int out = inumeric(FLERR, typestr?typestr:str, false, lmp); + int out = inumeric(file, line, typestr?typestr:str, false, lmp); delete[] typestr; return out; } From cf6522eebb834a003a9c7f68642b9bf78a417ba4 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 14:32:23 -0400 Subject: [PATCH 079/332] type label support for atom/swap --- doc/src/fix_atom_swap.rst | 2 +- src/MC/fix_atom_swap.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst index aa8127561c..8810ae9cf9 100644 --- a/doc/src/fix_atom_swap.rst +++ b/doc/src/fix_atom_swap.rst @@ -21,7 +21,7 @@ Syntax .. parsed-literal:: - *types* values = two or more atom types + *types* values = two or more atom types (1-Ntypes or type label) *mu* values = chemical potential of swap types (energy units) *ke* value = *no* or *yes* *no* = no conservation of kinetic energy after atom swaps diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 6fe0ac98b7..8807de18ad 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -171,7 +171,7 @@ void FixAtomSwap::options(int narg, char **arg) while (iarg < narg) { if (isalpha(arg[iarg][0])) break; if (nswaptypes >= atom->ntypes) error->all(FLERR, "Illegal fix atom/swap command"); - type_list[nswaptypes] = utils::numeric(FLERR, arg[iarg], false, lmp); + type_list[nswaptypes] = utils::expand_type_int(FLERR, arg[iarg], Atom::ATOM, lmp); nswaptypes++; iarg++; } From 44ec2097960ec69c4062c36706d65d05354622d2 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 22 Apr 2024 00:29:23 -0400 Subject: [PATCH 080/332] direct type label for group --- doc/src/group.rst | 13 ++++++++----- src/group.cpp | 48 ++++++++++++++++++++++++++++++----------------- 2 files changed, 39 insertions(+), 22 deletions(-) diff --git a/doc/src/group.rst b/doc/src/group.rst index fb1e0fb157..41510589a3 100644 --- a/doc/src/group.rst +++ b/doc/src/group.rst @@ -20,13 +20,13 @@ Syntax *empty* = no args *region* args = region-ID *type* or *id* or *molecule* - args = list of one or more atom types, atom IDs, or molecule IDs - any entry in list can be a sequence formatted as A:B or A:B:C where + args = list of one or more atom types (1-Ntypes or type label), atom IDs, or molecule IDs + any numeric entry in list can be a sequence formatted as A:B or A:B:C where A = starting index, B = ending index, C = increment between indices, 1 if not specified args = logical value logical = "<" or "<=" or ">" or ">=" or "==" or "!=" - value = an atom type or atom ID or molecule ID (depending on *style*\ ) + value = an atom type (1-Ntypes or type label) or atom ID or molecule ID (depending on *style*\ ) args = logical value1 value2 logical = "<>" value1,value2 = atom types or atom IDs or molecule IDs (depending on *style*\ ) @@ -52,6 +52,8 @@ Examples group edge region regstrip group water type 3 4 + group water type OW HT + group sub type != C H O N group sub id 10 25 50 group sub id 10 25 50 500:1000 group sub id 100:10000:10 @@ -119,7 +121,7 @@ three styles can use arguments specified in one of two formats. The first format is a list of values (types or IDs). For example, the second command in the examples above puts all atoms of type 3 or 4 into -the group named *water*\ . Each entry in the list can be a +the group named *water*\ . Each numeric entry in the list can be a colon-separated sequence ``A:B`` or ``A:B:C``, as in two of the examples above. A "sequence" generates a sequence of values (types or IDs), with an optional increment. The first example with ``500:1000`` has the @@ -135,7 +137,8 @@ except ``<>`` take a single argument. The third example above adds all atoms with IDs from 1 to 150 to the group named *sub*\ . The logical ``<>`` means "between" and takes 2 arguments. The fourth example above adds all atoms belonging to molecules with IDs from 50 to 250 (inclusive) to -the group named polyA. +the group named polyA. For the *type* style, type labels are converted into +numeric types before being evaluated. The *variable* style evaluates a variable to determine which atoms to add to the group. It must be an :doc:`atom-style variable ` diff --git a/src/group.cpp b/src/group.cpp index a586c33ed9..baf9f377ff 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -229,12 +229,16 @@ void Group::assign(int narg, char **arg) else error->all(FLERR,"Illegal group command"); tagint bound1,bound2; - bound1 = utils::tnumeric(FLERR,arg[3],false,lmp); + if (category == TYPE) + bound1 = (tagint) utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp); + else bound1 = utils::tnumeric(FLERR, arg[3], false, lmp); bound2 = -1; if (condition == BETWEEN) { if (narg != 5) error->all(FLERR,"Illegal group command"); - bound2 = utils::tnumeric(FLERR,arg[4],false,lmp); + if (category == TYPE) + bound2 = (tagint) utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); + else bound2 = utils::tnumeric(FLERR, arg[4], false, lmp); } else if (narg != 4) error->all(FLERR,"Illegal group command"); int *attribute = nullptr; @@ -304,26 +308,34 @@ void Group::assign(int narg, char **arg) else if (category == MOLECULE) tattribute = atom->molecule; else if (category == ID) tattribute = atom->tag; + char *typestr = nullptr; tagint start,stop,delta; for (int iarg = 2; iarg < narg; iarg++) { delta = 1; - try { - ValueTokenizer values(arg[iarg],":"); - start = values.next_tagint(); - if (utils::strmatch(arg[iarg],"^-?\\d+$")) { - stop = start; - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { - stop = values.next_tagint(); - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { - stop = values.next_tagint(); - delta = values.next_tagint(); - } else throw TokenizerException("Syntax error",""); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what()); + if (category == TYPE) { + delete[] typestr; + typestr = utils::expand_type(FLERR, arg[iarg], Atom::ATOM, lmp); + if (typestr) stop = start = utils::tnumeric(FLERR, typestr, false, lmp); + } + if (typestr == nullptr) { + try { + ValueTokenizer values(arg[iarg],":"); + start = values.next_tagint(); + if (utils::strmatch(arg[iarg],"^-?\\d+$")) { + stop = start; + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { + stop = values.next_tagint(); + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { + stop = values.next_tagint(); + delta = values.next_tagint(); + } else throw TokenizerException("Syntax error",""); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what()); + } + if (delta < 1) + error->all(FLERR,"Illegal range increment value"); } - if (delta < 1) - error->all(FLERR,"Illegal range increment value"); // add to group if attribute matches value or sequence @@ -337,6 +349,8 @@ void Group::assign(int narg, char **arg) (tattribute[i]-start) % delta == 0) mask[i] |= bit; } } + + delete[] typestr; } // style = variable From 21eeb231ae41e502e9328fbf95a0a4ea8d460aac Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 22 Apr 2024 15:27:53 -0400 Subject: [PATCH 081/332] remove bogus example --- doc/src/group.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/group.rst b/doc/src/group.rst index 41510589a3..15ab0c9dc8 100644 --- a/doc/src/group.rst +++ b/doc/src/group.rst @@ -53,7 +53,6 @@ Examples group edge region regstrip group water type 3 4 group water type OW HT - group sub type != C H O N group sub id 10 25 50 group sub id 10 25 50 500:1000 group sub id 100:10000:10 From b227663b3bfecc251fd472d51346605f7f0dee7b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 23 Apr 2024 10:13:50 -0400 Subject: [PATCH 082/332] restore numerical examples (duplicated in type label versions) --- doc/src/create_atoms.rst | 1 + doc/src/fix_deposit.rst | 1 + 2 files changed, 2 insertions(+) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 8aedf62d82..1faef4f62a 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -81,6 +81,7 @@ Examples labelmap atom 1 C 2 Si create_atoms C region regsphere basis Si C + create_atoms 3 region regsphere basis 2 3 create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index 02cb5caff8..8f88717a00 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -73,6 +73,7 @@ Examples fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box fix 2 newatoms deposit 10000 1 500 12345 region disk near 2.0 vz -1.0 -0.8 + fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice fix 5 insert deposit 200 2 100 777 region disk gaussian 5.0 5.0 9.0 1.0 units box labelmap atom 1 Au From 6e45a71de3cb26b6232ffcea00368e47df410d66 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 23 Apr 2024 10:16:46 -0400 Subject: [PATCH 083/332] restore numerical types example (duplicated with type labels) --- doc/src/fix_mol_swap.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst index 127c0876ff..6f1263be42 100644 --- a/doc/src/fix_mol_swap.rst +++ b/doc/src/fix_mol_swap.rst @@ -32,6 +32,7 @@ Examples .. code-block:: LAMMPS fix 2 all mol/swap 100 1 2 3 29494 300.0 ke no + fix mySwap fluid mol/swap 500 10 1 2 482798 1.0 labelmap atom 1 A 2 B fix mySwap fluid mol/swap 500 10 A B 482798 1.0 From bfd5e6bbc5ab4a1b559f6d3aa22e46c4ec66339d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Apr 2024 01:55:13 -0400 Subject: [PATCH 084/332] make pip install packages in virtual environment --- .github/workflows/unittest-macos.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index f9c2a838d6..0a9d31bd84 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -43,6 +43,8 @@ jobs: working-directory: build run: | ccache -z + python3 -m venv macosenv + source macosenv/bin/activate python3 -m pip install numpy python3 -m pip install pyyaml cmake -C ../cmake/presets/clang.cmake \ From e881bb307c9ea25acc7d473b60425d95d4fffd0a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Apr 2024 02:45:36 -0400 Subject: [PATCH 085/332] downgrade macOS to version 13 --- .github/workflows/unittest-macos.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index 0a9d31bd84..b0bc4b2727 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -15,7 +15,7 @@ jobs: build: name: MacOS Unit Test if: ${{ github.repository == 'lammps/lammps' }} - runs-on: macos-latest + runs-on: macos-13 env: CCACHE_DIR: ${{ github.workspace }}/.ccache From dbca2b087dacc572c52f1e2ec48c40d763da362e Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 14:27:11 -0400 Subject: [PATCH 086/332] Made 'constants' variable public --- src/ML-UF3/uf3_bspline_basis2.h | 3 ++- src/ML-UF3/uf3_bspline_basis3.h | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h index 423a366fe0..90c6166f8c 100644 --- a/src/ML-UF3/uf3_bspline_basis2.h +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -23,11 +23,12 @@ namespace LAMMPS_NS { class uf3_bspline_basis2 { private: LAMMPS *lmp; - std::vector constants; + //std::vector constants; public: uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis2(); + std::vector constants; double eval0(double, double); double eval1(double, double); double eval2(double, double); diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h index 676c8da453..099a2302c7 100644 --- a/src/ML-UF3/uf3_bspline_basis3.h +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -24,11 +24,12 @@ namespace LAMMPS_NS { class uf3_bspline_basis3 { private: LAMMPS *lmp; - std::vector constants; + //std::vector constants; public: uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis3(); + std::vector constants; double eval0(double, double, double); double eval1(double, double, double); double eval2(double, double, double); From 9915f86f6320f2eb5e8518b71b28239e2cb07427 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 14:35:45 -0400 Subject: [PATCH 087/332] Removed UFBS2b and UFBS3b std::vector objects. These objects held the bspline basis set object (uf3_pair_bspline and uf3_triplet_bspline) for 2- and 3-body interaction at UFBS2b[itype][jtype] and UFBS3b[itype][jtype][ktype]. These std:vectors were removed. New arrays (cached_constants_2b, cached_constants_2b_deri, cached_constants_3b, cached_constants_3b_deri) were added that holds the cached coefficients of the bspline basis set. The UF3Impl PIMPLE was also removed as it is not longer needed. The memory_usage function needs to updated --- src/ML-UF3/pair_uf3.cpp | 722 +++++++++++++++++++++++++++++++++++++--- src/ML-UF3/pair_uf3.h | 17 +- 2 files changed, 691 insertions(+), 48 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 6252f30d40..125899ec61 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -20,8 +20,8 @@ #include "pair_uf3.h" -#include "uf3_pair_bspline.h" -#include "uf3_triplet_bspline.h" +#include "uf3_bspline_basis2.h" +#include "uf3_bspline_basis3.h" #include "atom.h" #include "comm.h" @@ -37,7 +37,7 @@ #include namespace LAMMPS_NS{ - struct UF3Impl { + /*struct UF3Impl { //std::vector>> n2b_knot, n2b_coeff; //std::vector>>>> n3b_knot_matrix; @@ -45,7 +45,7 @@ namespace LAMMPS_NS{ std::vector> UFBS2b; std::vector>> UFBS3b; - }; + };*/ } using namespace LAMMPS_NS; @@ -55,9 +55,10 @@ using MathConst::THIRD; PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), - cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) + cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr), + knot_spacing_2b(nullptr), knot_spacing_3b(nullptr) { - uf3_impl = new UF3Impl; + //uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info @@ -71,12 +72,19 @@ PairUF3::PairUF3(LAMMPS *lmp) : n2b_coeff_array = nullptr; n2b_knots_array_size = nullptr; n2b_coeff_array_size = nullptr; + cached_constants_2b = nullptr; + cached_constants_2b_deri = nullptr; map_3b = nullptr; n3b_knots_array = nullptr; n3b_coeff_array = nullptr; n3b_knots_array_size = nullptr; n3b_coeff_array_size = nullptr; + coeff_for_der_jk = nullptr; + coeff_for_der_ik = nullptr; + coeff_for_der_ij = nullptr; + cached_constants_3b = nullptr; + cached_constants_3b_deri = nullptr; } /* ---------------------------------------------------------------------- */ @@ -89,10 +97,13 @@ PairUF3::~PairUF3() memory->destroy(cutsq); memory->destroy(cut); memory->destroy(knot_spacing_type_2b); + memory->destroy(knot_spacing_2b); memory->destroy(n2b_knots_array_size); memory->destroy(n2b_coeff_array_size); memory->destroy(n2b_knots_array); memory->destroy(n2b_coeff_array); + memory->destroy(cached_constants_2b); + memory->destroy(cached_constants_2b_deri); if (pot_3b) { memory->destroy(setflag_3b); @@ -101,14 +112,20 @@ PairUF3::~PairUF3() memory->destroy(min_cut_3b); memory->destroy(neighshort); memory->destroy(knot_spacing_type_3b); + memory->destroy(knot_spacing_3b); memory->destroy(map_3b); memory->destroy(n3b_knots_array_size); memory->destroy(n3b_coeff_array_size); memory->destroy(n3b_knots_array); memory->destroy(n3b_coeff_array); + memory->destroy(coeff_for_der_jk); + memory->destroy(coeff_for_der_ik); + memory->destroy(coeff_for_der_ij); + memory->destroy(cached_constants_3b); + memory->destroy(cached_constants_3b_deri); } } - delete uf3_impl; + //delete uf3_impl; } /* ---------------------------------------------------------------------- @@ -233,6 +250,9 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); MPI_Bcast(&n2b_knots_array[0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); @@ -246,6 +266,10 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_type_3b[0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_INT, 0, world); MPI_Bcast(&n3b_knots_array[0][0][0], tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_coeff_array[0][0][0][0], @@ -280,6 +304,8 @@ void PairUF3::allocate() //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, + "pair:knot_spacing_type_2b"); + memory->create(knot_spacing_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); //Contains size of 2b knots vectors and 2b coeff matrices @@ -291,12 +317,12 @@ void PairUF3::allocate() // Contains knot_vect of 2-body potential for type i and j //uf3_impl->n2b_knot.resize(num_of_elements + 1); //uf3_impl->n2b_coeff.resize(num_of_elements + 1); - uf3_impl->UFBS2b.resize(num_of_elements + 1); + /*uf3_impl->UFBS2b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { //uf3_impl->n2b_knot[i].resize(num_of_elements + 1); //uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); uf3_impl->UFBS2b[i].resize(num_of_elements + 1); - } + }*/ if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, @@ -314,7 +340,9 @@ void PairUF3::allocate() //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:knot_spacing_3b"); + num_of_elements + 1, "pair:knot_spacing_type_3b"); + memory->create(knot_spacing_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, 3, "pair:knot_spacing_3b"); tot_interaction_count_3b = 0; //conatins map of I-J-K interaction @@ -346,7 +374,7 @@ void PairUF3::allocate() "pair:n3b_coeff_array_size"); //uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); - uf3_impl->UFBS3b.resize(num_of_elements + 1); + /*uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { //uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); uf3_impl->UFBS3b[i].resize(num_of_elements + 1); @@ -354,7 +382,7 @@ void PairUF3::allocate() //uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); } - } + }*/ memory->create(neighshort, maxshort, "pair:neighshort"); } @@ -640,9 +668,6 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) potf_name); if (max_num_coeff_2b > 0) { - //if (comm->me == 0) - /*utils::logmesg(lmp, - "max_num_coeff_2b = {}\n", max_num_coeff_2b);*/ memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, "pair:n2b_coeff_array"); } @@ -754,6 +779,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } + knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - + n2b_knots_array[itype][jtype][3]; + knot_spacing_2b[jtype][itype] = knot_spacing_2b[itype][jtype]; + //skip next line txtfilereader.skip_line(); @@ -857,6 +886,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; + knot_spacing_3b[itype][jtype][ktype][0] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][0][3]; + knot_spacing_3b[itype][ktype][jtype][0] = + knot_spacing_3b[itype][jtype][ktype][0]; + temp_line = txtfilereader.next_line(num_knots_3b_ik); ValueTokenizer fp5th_line(temp_line); if (fp5th_line.count() != num_knots_3b_ik) @@ -878,6 +913,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][2] = n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; + knot_spacing_3b[itype][jtype][ktype][1] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][1][3]; + knot_spacing_3b[itype][ktype][jtype][2] = + knot_spacing_3b[itype][jtype][ktype][1]; + temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) @@ -894,8 +935,16 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_knots_array[map_3b[itype][jtype][ktype]][2][i]; } - min_cut_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; - min_cut_3b[itype][ktype][jtype][1] = n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + min_cut_3b[itype][jtype][ktype][2] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; + min_cut_3b[itype][ktype][jtype][1] = + n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + + knot_spacing_3b[itype][jtype][ktype][2] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][2][3]; + knot_spacing_3b[itype][ktype][jtype][1] = + knot_spacing_3b[itype][jtype][ktype][2]; //skip next line txtfilereader.skip_line(); @@ -983,15 +1032,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) i, j, elements[i_mapped_to-1], elements[j_mapped_to-1], potf_name); - //utils::logmesg(lmp,"Setting stuff for {}-{} mapped to {}-{}\n",i,j, - // i_mapped_to, j_mapped_to); - cut[i][j] = cut[i_mapped_to][j_mapped_to]; n2b_knots_array_size[i][j] = n2b_knots_array_size[i_mapped_to][j_mapped_to]; n2b_coeff_array_size[i][j] = n2b_coeff_array_size[i_mapped_to][j_mapped_to]; knot_spacing_type_2b[i][j] = knot_spacing_type_2b[i_mapped_to][j_mapped_to]; + knot_spacing_2b[i][j] = knot_spacing_2b[i_mapped_to][j_mapped_to]; for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) n2b_knots_array[i][j][knot_no] = @@ -1042,6 +1089,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_type_3b[i][j][k] = knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + knot_spacing_3b[i][j][k][0] = + knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + knot_spacing_3b[i][j][k][1] = + knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + knot_spacing_3b[i][j][k][2] = + knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; int key = map_3b[i][j][k]; int mapped_to_key = map_3b[i_mapped_to][j_mapped_to][k_mapped_to]; @@ -1684,6 +1737,7 @@ void PairUF3::create_bsplines() { const int num_of_elements = atom->ntypes; bsplines_created = 1; + int spacing_type = knot_spacing_type_2b[1][1]; for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { if (setflag[i][j] != 1) @@ -1691,6 +1745,13 @@ void PairUF3::create_bsplines() "UF3: Not all 2-body UF potentials are set, " "missing potential for {}-{} interaction", i, j); + if (spacing_type != knot_spacing_type_2b[i][j]) + error->all(FLERR, + "UF3: In the current version the knot spacing type, " + "for all interactions needs to be same. For {}-{} " + "i.e. {}-{} interaction expected {}, but found {}", + i,j,elements[map[i]],elements[map[j]],spacing_type, + knot_spacing_type_2b[i][j]); } } if (pot_3b) { @@ -1702,16 +1763,39 @@ void PairUF3::create_bsplines() "UF3: Not all 3-body UF potentials are set, " "missing potential for {}-{}-{} interaction", i, j, k); + if (spacing_type != knot_spacing_type_3b[i][j][k]) + error->all(FLERR, + "UF3: In the current version the knot spacing type, " + "for all interactions needs to be same. For {}-{}-{} " + "i.e. {}-{}-{} interaction expected{}, but found {}", + i,j,k,elements[map[i]],elements[map[j]],elements[map[k]], + spacing_type,knot_spacing_type_3b[i][j][k]); } } } } - for (int i = 1; i < num_of_elements + 1; i++) { + + if (spacing_type) { + get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + } + else { + get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; + } + + create_cached_constants_2b(); + if (pot_3b) + create_cached_constants_3b(); + + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - /*uf3_impl->UFBS2b[i][j] = + uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], - knot_spacing_type_2b[i][j]);*/ + knot_spacing_type_2b[i][j]); uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knots_array[i][j], n2b_knots_array_size[i][j], @@ -1723,22 +1807,20 @@ void PairUF3::create_bsplines() if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - /*std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]);*/ + lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); int key = map_3b[i][j][k]; int key2 = map_3b[i][k][j]; - /*utils::logmesg(lmp, "Setting UFBS3b for {}-{}-{} map_3b={} and for {}-{}-{} " - "map_3b={}\n", i, j, k, key, i, k, j, - key2);*/ + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( lmp, n3b_knots_array[key], n3b_knots_array_size[key], n3b_coeff_array[key], n3b_coeff_array_size[key], knot_spacing_type_3b[i][j][k]); - /*std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); + std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]);*/ + lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); //int key2 = map_3b[i][k][j]; uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( lmp, n3b_knots_array[key2], n3b_knots_array_size[key2], @@ -1747,6 +1829,250 @@ void PairUF3::create_bsplines() } } } + }*/ +} + +int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) +{ + //return 3+(int)((r-n2b_knots_array[i][j][0])/(n2b_knots_array[i][j][4]-n2b_knots_array[i][j][3])); + return 3+(int)((r-n2b_knots_array[i][j][0])/(knot_spacing_2b[i][j])); +} + +int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) +{ + /*return 3+(int)((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ + (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - + n3b_knots_array[map_3b[i][j][k]][knot_dim][3]));*/ + return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ + knot_spacing_3b[i][j][k][knot_dim])); +} + +int PairUF3::get_starting_index_nonuniform_2b(int i, int j, double r) +{ + for (int l = 3; l < n2b_knots_array_size[i][j]-1; ++l) { + if ((n2b_knots_array[i][j][l] <= r) && (r < n2b_knots_array[i][j][l+1])) + return l; + } + return -1; +} + +int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim) +{ + for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim]-1; ++l) { + if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && + (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l+1])) + return l; + } + return -1; +} + +void PairUF3::create_cached_constants_2b() +{ + const int num_of_elements = atom->ntypes; + memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, 16, "pair:cached_constants_2b"); + + memory->create(cached_constants_2b_deri, num_of_elements + 1, + num_of_elements + 1, max_num_coeff_2b - 1, 9, + "pair:cached_constants_2b_deri"); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++ ) { + for (int l = 0; l < n2b_coeff_array_size[i][j]; l++) { + uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], + n2b_coeff_array[i][j][l]); + for (int cc = 0; cc < 16; cc++) { + /*if (std::isinf(bspline_basis.constants[cc]) || + std::isnan(bspline_basis.constants[cc])) + utils::logmesg(lmp, + "UF3: Bspline coefficients for" + " {}-{} interaction, {} basis set, {} constant\n", + i,j,l,cc);*/ + cached_constants_2b[i][j][l][cc] = bspline_basis.constants[cc]; + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //initialize coeff and knots for derivative + double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; + + for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++) + knots_for_deri[l-1] = n2b_knots_array[i][j][l]; + + + double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; + for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { + double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - + n2b_knots_array[i][j][l + 1]); + coeff_for_deri[l] = + (n2b_coeff_array[i][j][l+1] - n2b_coeff_array[i][j][l]) * dntemp; + } + + for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], + coeff_for_deri[l]); + for (int cc = 0; cc < 9; cc++) { + /*if (std::isinf(bspline_basis_deri.constants[cc]) || + std::isnan(bspline_basis_deri.constants[cc])) + utils::logmesg(lmp, + "UF3: Bspline coefficients for" + " derivative of {}-{} interaction, {}th basis set," + " {} constant\n",i,j,l,cc);*/ + cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; + } + } + delete[] knots_for_deri; + delete[] coeff_for_deri; + } + } +} + +void PairUF3::create_cached_constants_3b() +{ + const int num_of_elements = atom->ntypes; + memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_jk"); + + memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ik"); + + memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ij"); + + memory->create(cached_constants_3b, tot_interaction_count_3b, 3, + max_num_coeff_3b, 16, "pair:cached_constants_3b"); + + memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, + max_num_coeff_3b - 1, 9, "pair:cached_constants_3b_deri"); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++ ) { + for(int k = 1; k < num_of_elements + 1; k++) { + int map_to = map_3b[i][j][k]; + + for (int l = 0; l < n3b_knots_array_size[map_to][2] - 4; l++) { + uf3_bspline_basis3 bspline_basis_ij(lmp, &n3b_knots_array[map_to][2][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][0][l][cc] = bspline_basis_ij.constants[cc]; + } + + for (int l = 0; l < n3b_knots_array_size[map_to][1] - 4; l++) { + uf3_bspline_basis3 bspline_basis_ik(lmp, &n3b_knots_array[map_to][1][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][1][l][cc] = bspline_basis_ik.constants[cc]; + } + + for (int l = 0; l < n3b_knots_array_size[map_to][0] - 4; l++) { + uf3_bspline_basis3 bspline_basis_jk(lmp, &n3b_knots_array[map_to][0][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][2][l][cc] = bspline_basis_jk.constants[cc]; + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++ ) { + for(int k = 1; k < num_of_elements + 1; k++) { + int map_to = map_3b[i][j][k]; + double **knots_for_der = nullptr;//new double*[3]; + //double ***coeff_for_der_jk = nullptr; + //double ***coeff_for_der_ik = nullptr; + //double ***coeff_for_der_ij = nullptr; + + //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest + memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, + "pair:knots_for_der"); + + //--deri_basis_jk + for (int l = 1; l < n3b_knots_array_size[map_to][0] - 1; l++) + knots_for_der[0][l-1] = n3b_knots_array[map_to][0][l]; + + for(int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for(int n = 0; n < n3b_coeff_array_size[map_to][2] - 1; n++) { + double dntemp = 3/(n3b_knots_array[map_to][0][n + 4] - + n3b_knots_array[map_to][0][n + 1]); + coeff_for_der_jk[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l][m][n + 1] - + n3b_coeff_array[map_to][l][m][n])*dntemp); + } + } + } + + //--deri_basis_ik + for (int l = 1; l < n3b_knots_array_size[map_to][1] - 1; l++) + knots_for_der[1][l-1] = n3b_knots_array[map_to][1][l]; + + for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for (int m = 0; m < n3b_coeff_array_size[map_to][1] - 1; m++) { + double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - + n3b_knots_array[map_to][1][m + 1]); + for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + coeff_for_der_ik[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l][m + 1][n] - + n3b_coeff_array[map_to][l][m][n])*dntemp); + } + } + } + + //--deri_basis_ij + for (int l = 1; l < n3b_knots_array_size[map_to][2] - 1; l++) + knots_for_der[2][l-1] = n3b_knots_array[map_to][2][l]; + + for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { + double dntemp = 3/(n3b_knots_array[map_to][2][l + 4] - + n3b_knots_array[map_to][2][l + 1]); + for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for(int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + coeff_for_der_ij[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l + 1][m][n] - + n3b_coeff_array[map_to][l][m][n]) * dntemp); + } + } + } + + //cached_constants_3b_deri + //utils::logmesg(lmp, "UF3: {} {} {}\n",i,j,k); + //utils::logmesg(lmp, "UF3: bspline_basis_deri_ij"); + for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_ij(lmp, &knots_for_der[2][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][0][l][cc] = bspline_basis_deri_ij.constants[cc]; + //utils::logmesg(lmp," {}",bspline_basis_deri_ij.constants[cc]); + } + //utils::logmesg(lmp,"\n"); + } + + //utils::logmesg(lmp, "UF3: bspline_basis_deri_ik"); + for (int l = 0; l < n3b_coeff_array_size[map_to][1] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_ik(lmp, &knots_for_der[1][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][1][l][cc] = bspline_basis_deri_ik.constants[cc]; + //utils::logmesg(lmp," {}",bspline_basis_deri_ik.constants[cc]); + } + //utils::logmesg(lmp,"\n"); + } + + //utils::logmesg(lmp, "UF3: bspline_basis_deri_jk"); + for (int l = 0; l < n3b_coeff_array_size[map_to][2] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_jk(lmp, &knots_for_der[0][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][2][l][cc] = bspline_basis_deri_jk.constants[cc]; + //utils::logmesg(lmp," {}",bspline_basis_deri_jk.constants[cc]); + } + //utils::logmesg(lmp,"\n"); + } + + memory->destroy(knots_for_der); + //memory->destroy(coeff_for_der_jk) + //memory->destroy(coeff_for_der_ik) + //memory->destroy(coeff_for_der_ij); + } + } } } @@ -1759,6 +2085,7 @@ void PairUF3::compute(int eflag, int vflag) double fji[3], fki[3], fkj[3]; double Fi[3], Fj[3], Fk[3]; double rsq, rij, rik, rjk; + double rij_sq, rik_sq, rjk_sq; int *ilist, *jlist, *numneigh, **firstneigh; ev_init(eflag, vflag); @@ -1811,9 +2138,20 @@ void PairUF3::compute(int eflag, int vflag) } } - double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); + int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,rij); - fpair = -1 * pair_eval[1] / rij; + //double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); + double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + + fpair = -1 * force_2b / rij; fx = delx * fpair; fy = dely * fpair; @@ -1826,7 +2164,27 @@ void PairUF3::compute(int eflag, int vflag) f[j][1] -= fy; f[j][2] -= fz; - if (eflag) evdwl = pair_eval[0]; + if (eflag) { + //evdwl = pair_eval[0] + double rth = rsq*rij; + evdwl = cached_constants_2b[itype][jtype][knot_start_index][0]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index][1]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index-1][4]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-1][5]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index-2][8]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-2][9]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index-3][12]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-3][13]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; + //utils::logmesg(lmp,"UF3: {} {} {} {}\n",itype,jtype,evdwl,force_2b); + }; if (evflag) { ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fx, fy, fz, delx, dely, delz); @@ -1878,8 +2236,9 @@ void PairUF3::compute(int eflag, int vflag) del_rji[0] = x[j][0] - xtmp; del_rji[1] = x[j][1] - ytmp; del_rji[2] = x[j][2] - ztmp; - rij = - sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); + rij_sq = (del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]); + rij = sqrt(rij_sq); + //sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); // kth atom for (kk = jj + 1; kk < numshort; kk++) { @@ -1897,8 +2256,9 @@ void PairUF3::compute(int eflag, int vflag) del_rki[0] = x[k][0] - xtmp; del_rki[1] = x[k][1] - ytmp; del_rki[2] = x[k][2] - ztmp; - rik = sqrt( - ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); + rik_sq = (del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]); + rik = sqrt(rik_sq); + //((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && @@ -1908,11 +2268,237 @@ void PairUF3::compute(int eflag, int vflag) del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; del_rkj[2] = x[k][2] - x[j][2]; - rjk = sqrt( - ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); + + rjk_sq = (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); + rjk = sqrt(rjk_sq); + //((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { - double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + double rij_th = rij*rij_sq; + double rik_th = rik*rik_sq; + double rjk_th = rjk*rjk_sq; + //double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + int map_to = map_3b[itype][jtype][ktype]; + int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); + int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); + int knot_start_index_jk = (this->*get_starting_index_3b)(itype,jtype,ktype,rjk,0); + double basis_ij[4]; + double basis_ik[4]; + double basis_jk[4]; + double basis_ij_der[3]; + double basis_ik_der[3]; + double basis_jk_der[3]; + + //--------------basis_ij + //utils::logmesg(lmp, "UF3: {} {}\n",map_to,knot_start_index_ij); + basis_ij[0] = cached_constants_3b[map_to][0][knot_start_index_ij - 3][12]; + basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; + basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; + basis_ij[0] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; + + basis_ij[1] = cached_constants_3b[map_to][0][knot_start_index_ij - 2][8]; + basis_ij[1] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; + basis_ij[1] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; + basis_ij[1] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 2][11]; + + basis_ij[2] = cached_constants_3b[map_to][0][knot_start_index_ij - 1][4]; + basis_ij[2] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; + basis_ij[2] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; + basis_ij[2] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; + + basis_ij[3] = cached_constants_3b[map_to][0][knot_start_index_ij][0]; + basis_ij[3] += rij*cached_constants_3b[map_to][0][knot_start_index_ij][1]; + basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; + basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; + + //utils::logmesg(lmp,"UF3: basis_ij = {} {} {} {}\n",basis_ij[0],basis_ij[1], + // basis_ij[2],basis_ij[3]); + + //--------------basis_ik + basis_ik[0] = cached_constants_3b[map_to][1][knot_start_index_ik - 3][12]; + basis_ik[0] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; + basis_ik[0] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 3][14]; + basis_ik[0] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 3][15]; + + basis_ik[1] = cached_constants_3b[map_to][1][knot_start_index_ik - 2][8]; + basis_ik[1] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 2][9]; + basis_ik[1] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 2][10]; + basis_ik[1] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 2][11]; + + basis_ik[2] = cached_constants_3b[map_to][1][knot_start_index_ik - 1][4]; + basis_ik[2] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; + basis_ik[2] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; + basis_ik[2] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; + + basis_ik[3] = cached_constants_3b[map_to][1][knot_start_index_ik][0]; + basis_ik[3] += rik*cached_constants_3b[map_to][1][knot_start_index_ik][1]; + basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; + basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; + + //utils::logmesg(lmp,"UF3: basis_ik = {} {} {} {}\n",basis_ik[0],basis_ik[1], + // basis_ik[2],basis_ik[3]); + + //--------------basis_jk + basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; + basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; + basis_jk[0] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; + basis_jk[0] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; + + basis_jk[1] = cached_constants_3b[map_to][2][knot_start_index_jk - 2][8]; + basis_jk[1] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; + basis_jk[1] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; + basis_jk[1] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; + + basis_jk[2] = cached_constants_3b[map_to][2][knot_start_index_jk - 1][4]; + basis_jk[2] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; + basis_jk[2] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; + basis_jk[2] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; + + basis_jk[3] = cached_constants_3b[map_to][2][knot_start_index_jk][0]; + basis_jk[3] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk][1]; + basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; + basis_jk[3] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk][3]; + + //utils::logmesg(lmp,"UF3: basis_jk = {} {} {} {}\n",basis_jk[0],basis_jk[1], + // basis_jk[2],basis_jk[3]); + //----------------basis_ij_der + basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; + basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; + basis_ij_der[0] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; + /*utils::logmesg(lmp,"UF3 cached_constants 2 = {} {} {}\n", + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]);*/ + + basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; + basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; + basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; + /*utils::logmesg(lmp,"UF3 cached_constants 1 = {} {} {}\n", + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]);*/ + + basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; + basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; + basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; + /*utils::logmesg(lmp,"UF3 cached_constants 0 = {} {} {}\n", + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]);*/ + + //utils::logmesg(lmp,"UF3: basis_ij_der = {} {} {}\n",basis_ij_der[0],basis_ij_der[1], + // basis_ij_der[2]); + + //----------------basis_ik_der + basis_ik_der[0] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][6]; + basis_ik_der[0] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][7]; + basis_ik_der[0] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][8]; + + basis_ik_der[1] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][3]; + basis_ik_der[1] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; + basis_ik_der[1] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; + + basis_ik_der[2] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][0]; + basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; + basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; + + //utils::logmesg(lmp,"UF3: basis_ik_der = {} {} {}\n",basis_ik_der[0],basis_ik_der[1], + // basis_ik_der[2]); + + //----------------basis_jk_der + basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; + basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; + basis_jk_der[0] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; + + basis_jk_der[1] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][3]; + basis_jk_der[1] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; + basis_jk_der[1] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; + + basis_jk_der[2] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][0]; + basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; + basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; + + //utils::logmesg(lmp,"UF3: basis_jk_der = {} {} {}\n",basis_jk_der[0],basis_jk_der[1], + // basis_jk_der[2]); + + double triangle_eval[4] = {0,0,0,0}; + + int iknot_ij = knot_start_index_ij - 3; + int iknot_ik = knot_start_index_ik - 3; + int iknot_jk = knot_start_index_jk - 3; + + /*if (eflag) { + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double* slice = + &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[0] += factor * sum; + } + } + }*/ + //else + // triangle_eval[0] = 0; + + for (int l = 0; l < 3; l++) { + const double basis_ij_der_i = basis_ij_der[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_der_i * basis_ik[m]; + const double* slice = + &coeff_for_der_ij[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[1] += factor * sum; + //utils::logmesg(lmp, "UF3: {} {} {} {} {} {}\n", basis_ij_der[l], + // factor, slice[0], slice[1], slice[2], slice[3]); + } + } + + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 3; m++) { + const double factor = basis_ij_i * basis_ik_der[m]; + const double* slice = + &coeff_for_der_ik[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[2] += factor * sum; + } + } + + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double* slice = + &coeff_for_der_jk[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[3]; + tmp[0] = slice[0] * basis_jk_der[0]; + tmp[1] = slice[1] * basis_jk_der[1]; + tmp[2] = slice[2] * basis_jk_der[2]; + double sum = tmp[0] + tmp[1] + tmp[2]; + triangle_eval[3] += factor * sum; + } + } + + /*utils::logmesg(lmp,"UF3: {} {} {} {} {} {} {}\n",itype,jtype,ktype, + *triangle_eval,*(triangle_eval + 1),*(triangle_eval + 2), + *(triangle_eval + 3));*/ fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); fji[0] = -fij[0]; @@ -1956,7 +2542,24 @@ void PairUF3::compute(int eflag, int vflag) f[k][1] += Fk[1]; f[k][2] += Fk[2]; - if (eflag) evdwl = *triangle_eval; + if (eflag) { + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double* slice = + &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[0] += factor * sum; + } + } + evdwl = *triangle_eval; + } if (evflag) { ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); @@ -2023,9 +2626,36 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double r = sqrt(rsq); if (r < cut[itype][jtype]) { - double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(r); - value = pair_eval[0]; - fforce = factor_lj * pair_eval[1]; + int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,r); + + double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + fforce = factor_lj * force_2b; + + double rth = rsq*r; + value = cached_constants_2b[itype][jtype][knot_start_index][0]; + value += r*cached_constants_2b[itype][jtype][knot_start_index][1]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; + value += cached_constants_2b[itype][jtype][knot_start_index-1][4]; + value += r*cached_constants_2b[itype][jtype][knot_start_index-1][5]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; + value += cached_constants_2b[itype][jtype][knot_start_index-2][8]; + value += r*cached_constants_2b[itype][jtype][knot_start_index-2][9]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; + value += cached_constants_2b[itype][jtype][knot_start_index-3][12]; + value += r*cached_constants_2b[itype][jtype][knot_start_index-3][13]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; } return factor_lj * value; @@ -2098,7 +2728,7 @@ double PairUF3::memory_usage() } }*/ - for (int i = 1; i < num_of_elements + 1; i++) { + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { bytes += (double) 2 * uf3_impl->UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } @@ -2109,7 +2739,7 @@ double PairUF3::memory_usage() } } } - } + }*/ bytes += (double) (maxshort + 1) * sizeof(int); //neighshort, maxshort diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 3bb0fe0381..a300cbf838 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -56,10 +56,19 @@ class PairUF3 : public Pair { bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; + double **knot_spacing_2b, ****knot_spacing_3b; virtual void allocate(); void create_bsplines(); - struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) - UF3Impl *get_UF3Impl(); + void create_cached_constants_2b(); + void create_cached_constants_3b(); + //struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) + //UF3Impl *get_UF3Impl(); + int get_starting_index_uniform_2b(int i, int j, double r); + int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); + int get_starting_index_nonuniform_2b(int i, int j, double r); + int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); + int (PairUF3::*get_starting_index_2b)(int i, int j, double r); + int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); int max_num_knots_2b = 0; int max_num_coeff_2b = 0; @@ -67,10 +76,14 @@ class PairUF3 : public Pair { int max_num_coeff_3b = 0; double ***n2b_knots_array, ***n2b_coeff_array; int **n2b_knots_array_size, **n2b_coeff_array_size; + double ****cached_constants_2b, ****cached_constants_2b_deri; int ***map_3b, tot_interaction_count_3b; double ***n3b_knots_array, ****n3b_coeff_array; int **n3b_knots_array_size, **n3b_coeff_array_size; + double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij; + double ****cached_constants_3b, ****cached_constants_3b_deri; + /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, std::string jele, From e55d77470b3e0c10c6129e9c89e8ce80a10e90d5 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 15:23:48 -0400 Subject: [PATCH 088/332] Removed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 118 ++++++++++++++++++++-------------------- 1 file changed, 59 insertions(+), 59 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 125899ec61..b1bacf09e6 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -250,7 +250,7 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - + MPI_Bcast(&knot_spacing_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); @@ -779,7 +779,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } - knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - + knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - n2b_knots_array[itype][jtype][3]; knot_spacing_2b[jtype][itype] = knot_spacing_2b[itype][jtype]; @@ -886,8 +886,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; - knot_spacing_3b[itype][jtype][ktype][0] = - n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - + knot_spacing_3b[itype][jtype][ktype][0] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][0][3]; knot_spacing_3b[itype][ktype][jtype][0] = knot_spacing_3b[itype][jtype][ktype][0]; @@ -913,12 +913,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][2] = n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; - knot_spacing_3b[itype][jtype][ktype][1] = + knot_spacing_3b[itype][jtype][ktype][1] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][1][3]; knot_spacing_3b[itype][ktype][jtype][2] = knot_spacing_3b[itype][jtype][ktype][1]; - + temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) @@ -943,7 +943,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][2][3]; - knot_spacing_3b[itype][ktype][jtype][1] = + knot_spacing_3b[itype][ktype][jtype][1] = knot_spacing_3b[itype][jtype][ktype][2]; //skip next line @@ -1089,11 +1089,11 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_type_3b[i][j][k] = knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; - knot_spacing_3b[i][j][k][0] = + knot_spacing_3b[i][j][k][0] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; - knot_spacing_3b[i][j][k][1] = + knot_spacing_3b[i][j][k][1] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; - knot_spacing_3b[i][j][k][2] = + knot_spacing_3b[i][j][k][2] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; int key = map_3b[i][j][k]; @@ -1812,7 +1812,7 @@ void PairUF3::create_bsplines() lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); int key = map_3b[i][j][k]; int key2 = map_3b[i][k][j]; - + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( lmp, n3b_knots_array[key], n3b_knots_array_size[key], n3b_coeff_array[key], n3b_coeff_array_size[key], @@ -1841,7 +1841,7 @@ int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) { /*return 3+(int)((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ - (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - + (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - n3b_knots_array[map_3b[i][j][k]][knot_dim][3]));*/ return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ knot_spacing_3b[i][j][k][knot_dim])); @@ -1859,7 +1859,7 @@ int PairUF3::get_starting_index_nonuniform_2b(int i, int j, double r) int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim) { for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim]-1; ++l) { - if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && + if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l+1])) return l; } @@ -1905,9 +1905,9 @@ void PairUF3::create_cached_constants_2b() double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { - double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - + double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); - coeff_for_deri[l] = + coeff_for_deri[l] = (n2b_coeff_array[i][j][l+1] - n2b_coeff_array[i][j][l]) * dntemp; } @@ -1921,7 +1921,7 @@ void PairUF3::create_cached_constants_2b() "UF3: Bspline coefficients for" " derivative of {}-{} interaction, {}th basis set," " {} constant\n",i,j,l,cc);*/ - cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; + cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } } delete[] knots_for_deri; @@ -1938,13 +1938,13 @@ void PairUF3::create_cached_constants_3b() memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ik"); - + memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ij"); - + memory->create(cached_constants_3b, tot_interaction_count_3b, 3, max_num_coeff_3b, 16, "pair:cached_constants_3b"); - + memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, max_num_coeff_3b - 1, 9, "pair:cached_constants_3b_deri"); @@ -1999,7 +1999,7 @@ void PairUF3::create_cached_constants_3b() coeff_for_der_jk[map_to][l][m][n] = ((n3b_coeff_array[map_to][l][m][n + 1] - n3b_coeff_array[map_to][l][m][n])*dntemp); - } + } } } @@ -2009,10 +2009,10 @@ void PairUF3::create_cached_constants_3b() for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { for (int m = 0; m < n3b_coeff_array_size[map_to][1] - 1; m++) { - double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - + double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - n3b_knots_array[map_to][1][m + 1]); for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { - coeff_for_der_ik[map_to][l][m][n] = + coeff_for_der_ik[map_to][l][m][n] = ((n3b_coeff_array[map_to][l][m + 1][n] - n3b_coeff_array[map_to][l][m][n])*dntemp); } @@ -2046,7 +2046,7 @@ void PairUF3::create_cached_constants_3b() } //utils::logmesg(lmp,"\n"); } - + //utils::logmesg(lmp, "UF3: bspline_basis_deri_ik"); for (int l = 0; l < n3b_coeff_array_size[map_to][1] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_ik(lmp, &knots_for_der[1][l], 1); @@ -2142,14 +2142,14 @@ void PairUF3::compute(int eflag, int vflag) //double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fpair = -1 * force_2b / rij; @@ -2278,7 +2278,7 @@ void PairUF3::compute(int eflag, int vflag) double rik_th = rik*rik_sq; double rjk_th = rjk*rjk_sq; //double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); - int map_to = map_3b[itype][jtype][ktype]; + int map_to = map_3b[itype][jtype][ktype]; int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); int knot_start_index_jk = (this->*get_starting_index_3b)(itype,jtype,ktype,rjk,0); @@ -2295,7 +2295,7 @@ void PairUF3::compute(int eflag, int vflag) basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; basis_ij[0] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; - + basis_ij[1] = cached_constants_3b[map_to][0][knot_start_index_ij - 2][8]; basis_ij[1] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; basis_ij[1] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; @@ -2305,12 +2305,12 @@ void PairUF3::compute(int eflag, int vflag) basis_ij[2] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; basis_ij[2] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; basis_ij[2] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; - + basis_ij[3] = cached_constants_3b[map_to][0][knot_start_index_ij][0]; basis_ij[3] += rij*cached_constants_3b[map_to][0][knot_start_index_ij][1]; basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; - + //utils::logmesg(lmp,"UF3: basis_ij = {} {} {} {}\n",basis_ij[0],basis_ij[1], // basis_ij[2],basis_ij[3]); @@ -2329,31 +2329,31 @@ void PairUF3::compute(int eflag, int vflag) basis_ik[2] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; basis_ik[2] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; basis_ik[2] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; - + basis_ik[3] = cached_constants_3b[map_to][1][knot_start_index_ik][0]; basis_ik[3] += rik*cached_constants_3b[map_to][1][knot_start_index_ik][1]; basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; - + //utils::logmesg(lmp,"UF3: basis_ik = {} {} {} {}\n",basis_ik[0],basis_ik[1], // basis_ik[2],basis_ik[3]); - + //--------------basis_jk basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; basis_jk[0] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; basis_jk[0] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; - + basis_jk[1] = cached_constants_3b[map_to][2][knot_start_index_jk - 2][8]; basis_jk[1] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; basis_jk[1] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; basis_jk[1] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; - + basis_jk[2] = cached_constants_3b[map_to][2][knot_start_index_jk - 1][4]; basis_jk[2] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; basis_jk[2] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; basis_jk[2] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; - + basis_jk[3] = cached_constants_3b[map_to][2][knot_start_index_jk][0]; basis_jk[3] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk][1]; basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; @@ -2369,7 +2369,7 @@ void PairUF3::compute(int eflag, int vflag) cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]);*/ - + basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; @@ -2377,7 +2377,7 @@ void PairUF3::compute(int eflag, int vflag) cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]);*/ - + basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; @@ -2385,7 +2385,7 @@ void PairUF3::compute(int eflag, int vflag) cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]);*/ - + //utils::logmesg(lmp,"UF3: basis_ij_der = {} {} {}\n",basis_ij_der[0],basis_ij_der[1], // basis_ij_der[2]); @@ -2397,11 +2397,11 @@ void PairUF3::compute(int eflag, int vflag) basis_ik_der[1] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][3]; basis_ik_der[1] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; basis_ik_der[1] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; - + basis_ik_der[2] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][0]; basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; - + //utils::logmesg(lmp,"UF3: basis_ik_der = {} {} {}\n",basis_ik_der[0],basis_ik_der[1], // basis_ik_der[2]); @@ -2409,7 +2409,7 @@ void PairUF3::compute(int eflag, int vflag) basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; basis_jk_der[0] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; - + basis_jk_der[1] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][3]; basis_jk_der[1] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; basis_jk_der[1] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; @@ -2417,10 +2417,10 @@ void PairUF3::compute(int eflag, int vflag) basis_jk_der[2] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][0]; basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; - + //utils::logmesg(lmp,"UF3: basis_jk_der = {} {} {}\n",basis_jk_der[0],basis_jk_der[1], // basis_jk_der[2]); - + double triangle_eval[4] = {0,0,0,0}; int iknot_ij = knot_start_index_ij - 3; @@ -2446,12 +2446,12 @@ void PairUF3::compute(int eflag, int vflag) }*/ //else // triangle_eval[0] = 0; - + for (int l = 0; l < 3; l++) { const double basis_ij_der_i = basis_ij_der[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_der_i * basis_ik[m]; - const double* slice = + const double* slice = &coeff_for_der_ij[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -2492,10 +2492,10 @@ void PairUF3::compute(int eflag, int vflag) tmp[1] = slice[1] * basis_jk_der[1]; tmp[2] = slice[2] * basis_jk_der[2]; double sum = tmp[0] + tmp[1] + tmp[2]; - triangle_eval[3] += factor * sum; + triangle_eval[3] += factor * sum; } } - + /*utils::logmesg(lmp,"UF3: {} {} {} {} {} {} {}\n",itype,jtype,ktype, *triangle_eval,*(triangle_eval + 1),*(triangle_eval + 2), *(triangle_eval + 3));*/ @@ -2629,14 +2629,14 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,r); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fforce = factor_lj * force_2b; double rth = rsq*r; From 49181bfe8d70959d9ae17c7be46e54acd91b8dc3 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 18:58:26 -0400 Subject: [PATCH 089/332] constants was changed from std::vector to fixed length array --- src/ML-UF3/uf3_bspline_basis2.cpp | 29 +++++++++++------- src/ML-UF3/uf3_bspline_basis2.h | 3 +- src/ML-UF3/uf3_bspline_basis3.cpp | 50 ++++++++++++++++++++----------- src/ML-UF3/uf3_bspline_basis3.h | 2 +- 4 files changed, 55 insertions(+), 29 deletions(-) diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp index 7c16ab79d0..bb73e07970 100644 --- a/src/ML-UF3/uf3_bspline_basis2.cpp +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -36,9 +36,12 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); c2 = coefficient * (1.0 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[0] = c0; + constants[1] = c1; + constants[2] = c2; c0 = coefficient * (-knots[1] * knots[3] / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - @@ -56,9 +59,12 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double c2 = coefficient * (-1.0 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - 1.0 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[3] = c0; + constants[4] = c1; + constants[5] = c2; c0 = coefficient * (square(knots[3]) / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); @@ -67,9 +73,12 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); c2 = coefficient * (1.0 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[6] = c0; + constants[7] = c1; + constants[8] = c2; } uf3_bspline_basis2::~uf3_bspline_basis2() {} @@ -96,7 +105,7 @@ double uf3_bspline_basis2::memory_usage() { double bytes = 0; - bytes += (double)constants.size()*sizeof(double); + bytes += (double)9*sizeof(double); return bytes; } diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h index 90c6166f8c..b577e0c92a 100644 --- a/src/ML-UF3/uf3_bspline_basis2.h +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -28,7 +28,8 @@ class uf3_bspline_basis2 { public: uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis2(); - std::vector constants; + //std::vector constants; + double constants[9] = {}; double eval0(double, double); double eval1(double, double); double eval2(double, double); diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp index 3ed256777b..b2c7aa2acb 100644 --- a/src/ML-UF3/uf3_bspline_basis3.cpp +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -53,10 +53,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[0] = c0; + constants[1] = c1; + constants[2] = c2; + constants[3] = c3; c0 = coefficient * (square(knots[1]) * knots[4] / (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + @@ -161,10 +165,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[4] = c0; + constants[5] = c1; + constants[6] = c2; + constants[7] = c3; c0 = coefficient * (-knots[0] * square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + @@ -269,10 +277,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[8] = c0; + constants[9] = c1; + constants[10] = c2; + constants[11] = c3; c0 = coefficient * (cube(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + @@ -297,10 +309,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + cube(knots[4]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[12] = c0; + constants[13] = c1; + constants[14] = c2; + constants[15] = c3; } uf3_bspline_basis3::~uf3_bspline_basis3() {} @@ -333,7 +349,7 @@ double uf3_bspline_basis3::memory_usage() { double bytes = 0; - bytes += (double)constants.size()*sizeof(double); + bytes += (double)16*sizeof(double); return bytes; } diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h index 099a2302c7..70e1bbd2aa 100644 --- a/src/ML-UF3/uf3_bspline_basis3.h +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -29,7 +29,7 @@ class uf3_bspline_basis3 { public: uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis3(); - std::vector constants; + double constants[16] = {}; double eval0(double, double, double); double eval1(double, double, double); double eval2(double, double, double); From f02c65e12e15abaf89c26fc3f616437052a6c77e Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 18:59:49 -0400 Subject: [PATCH 090/332] Removed uf3_pair_bspline and uf3_triplet_bspline --- src/ML-UF3/uf3_pair_bspline.cpp | 213 ------------ src/ML-UF3/uf3_pair_bspline.h | 59 ---- src/ML-UF3/uf3_triplet_bspline.cpp | 508 ----------------------------- src/ML-UF3/uf3_triplet_bspline.h | 63 ---- 4 files changed, 843 deletions(-) delete mode 100644 src/ML-UF3/uf3_pair_bspline.cpp delete mode 100644 src/ML-UF3/uf3_pair_bspline.h delete mode 100644 src/ML-UF3/uf3_triplet_bspline.cpp delete mode 100644 src/ML-UF3/uf3_triplet_bspline.h diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp deleted file mode 100644 index 92068d117d..0000000000 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ /dev/null @@ -1,213 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "uf3_pair_bspline.h" - -#include "uf3_bspline_basis2.h" -#include "uf3_bspline_basis3.h" - -#include "utils.h" -#include "error.h" -#include - -using namespace LAMMPS_NS; - -// Dummy constructor -uf3_pair_bspline::uf3_pair_bspline() {} - -// Constructor -// Passing vectors by reference -uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, - const std::vector &ucoeff_vect, - const int &uknot_spacing_type) -{ - lmp = ulmp; - knot_vect = uknot_vect; - coeff_vect = ucoeff_vect; - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing = knot_vect[4]-knot_vect[3]; - get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing = 0; - get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size = uknot_vect.size(); - coeff_vect_size = ucoeff_vect.size(); - - // Initialize B-Spline Basis Functions - for (int i = 0; i < knot_vect.size() - 4; i++) - bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); - - // Initialize Coefficients and Knots for Derivatives - // The last coefficient needs to be droped - for (int i = 0; i < coeff_vect_size - 1; i++) { - double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); - dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); - } - //What we have is a clamped bspline -->i.e value of the bspline curve at the - //knots with multiplicity equal to the degree of bspline is equal to the coefficient - // - //Therefore for the derivative bspline the very first and last knot needs to be droped - //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) - //to 3 (necessary condition for clamped quadratic bspline) - // - //Also if the coeff vector size of decreases by 1 for the derivative bspline - //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 - for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); - - // Initialize B-Spline Derivative Basis Functions - for (int i = 0; i < dnknot_vect.size() - 3; i++) - dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); -} - -// Constructor -// Passing arrays -uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, - const int uknot_array_size, - const double* ucoeff_array, - const int ucoeff_array_size, - const int uknot_spacing_type) -{ - lmp = ulmp; - - knot_vect = std::vector (uknot_array, uknot_array + uknot_array_size); - coeff_vect = std::vector (ucoeff_array, ucoeff_array + ucoeff_array_size); - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing = knot_vect[4]-knot_vect[3]; - get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing = 0; - get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size = uknot_array_size; - coeff_vect_size = ucoeff_array_size; - - // Initialize B-Spline Basis Functions - for (int i = 0; i < knot_vect.size() - 4; i++) - bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); - - // Initialize Coefficients and Knots for Derivatives - // The last coefficient needs to be droped - for (int i = 0; i < coeff_vect_size - 1; i++) { - double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); - dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); - } - //What we have is a clamped bspline -->i.e value of the bspline curve at the - //knots with multiplicity equal to the degree of bspline is equal to the coefficient - // - //Therefore for the derivative bspline the very first and last knot needs to be droped - //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) - //to 3 (necessary condition for clamped quadratic bspline) - // - //Also if the coeff vector size of decreases by 1 for the derivative bspline - //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 - for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); - - // Initialize B-Spline Derivative Basis Functions - for (int i = 0; i < dnknot_vect.size() - 3; i++) - dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); -} - -uf3_pair_bspline::~uf3_pair_bspline() {} - -int uf3_pair_bspline::get_starting_index_uniform(double r) -{ - return 3+(int)((r-knot_vect[0])/knot_spacing); -} - -int uf3_pair_bspline::get_starting_index_nonuniform(double r) -{ - if (knot_vect.front() <= r && r < knot_vect.back()) { - //Determine the interval for value_rij - for (int i = 3; i < knot_vect_size - 1; ++i) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) { - return i; - } - } - } -} - -double *uf3_pair_bspline::eval(double r) -{ - - // Find knot starting position - - int start_index=(this->*get_starting_index)(r); - /*if (knot_vect.front() <= r && r < knot_vect.back()) { - //Determine the interval for value_rij - for (int i = 3; i < knot_vect_size - 1; ++i) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) { - start_index = i; - break; - } - } - }*/ - - int knot_affect_start = start_index - 3; - - double rsq = r * r; - double rth = rsq * r; - - // Calculate energy - - ret_val[0] = bspline_bases[knot_affect_start + 3].eval0(rth, rsq, r); - ret_val[0] += bspline_bases[knot_affect_start + 2].eval1(rth, rsq, r); - ret_val[0] += bspline_bases[knot_affect_start + 1].eval2(rth, rsq, r); - ret_val[0] += bspline_bases[knot_affect_start].eval3(rth, rsq, r); - - // Calculate force - - ret_val[1] = dnbspline_bases[knot_affect_start + 2].eval0(rsq, r); - ret_val[1] += dnbspline_bases[knot_affect_start + 1].eval1(rsq, r); - ret_val[1] += dnbspline_bases[knot_affect_start].eval2(rsq, r); - - return ret_val; -} - -double uf3_pair_bspline::memory_usage() -{ - double bytes = 0; - - bytes += (double)2*sizeof(int); //knot_vect_size, - //coeff_vect_size - bytes += (double)knot_vect.size()*sizeof(double); //knot_vect - bytes += (double)dnknot_vect.size()*sizeof(double); //dnknot_vect - bytes += (double)coeff_vect.size()*sizeof(double); //coeff_vect - bytes += (double)dncoeff_vect.size()*sizeof(double); //dncoeff_vect - - for (int i = 0; i < knot_vect.size() - 4; i++) - bytes += (double)bspline_bases[i].memory_usage(); //bspline_basis3 - - for (int i = 0; i < dnknot_vect.size() - 3; i++) - bytes += (double)dnbspline_bases[i].memory_usage(); //bspline_basis2 - - bytes += (double)2*sizeof(double); //ret_val - - return bytes; -} diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h deleted file mode 100644 index 3f4fe696ef..0000000000 --- a/src/ML-UF3/uf3_pair_bspline.h +++ /dev/null @@ -1,59 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "pointers.h" - -#include "uf3_bspline_basis2.h" -#include "uf3_bspline_basis3.h" - -#include - -#ifndef UF3_PAIR_BSPLINE_H -#define UF3_PAIR_BSPLINE_H - -namespace LAMMPS_NS { - -class uf3_pair_bspline { - private: - int knot_vect_size, coeff_vect_size; - std::vector knot_vect, dnknot_vect; - std::vector coeff_vect, dncoeff_vect; - std::vector bspline_bases; - std::vector dnbspline_bases; - int get_starting_index_uniform(double), get_starting_index_nonuniform(double); - int (uf3_pair_bspline::*get_starting_index)(double); - //double knot_spacing=0; - LAMMPS *lmp; - - public: - // dummy constructor - uf3_pair_bspline(); - uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, - const std::vector &ucoeff_vect, - const int &uknot_spacing_type); - - uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, - const int uknot_array_size, - const double* ucoeff_array, - const int ucoeff_array_size, - const int uknot_spacing_type); - - ~uf3_pair_bspline(); - int knot_spacing_type; - double knot_spacing=0; - double ret_val[2]; - double *eval(double value_rij); - double memory_usage(); -}; -} // namespace LAMMPS_NS -#endif diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp deleted file mode 100644 index 0527599965..0000000000 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ /dev/null @@ -1,508 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "uf3_triplet_bspline.h" -#include "error.h" - -#include - -using namespace LAMMPS_NS; - -// Dummy constructor -uf3_triplet_bspline::uf3_triplet_bspline(){}; - -// Construct a new 3D B-Spline -uf3_triplet_bspline::uf3_triplet_bspline( - LAMMPS *ulmp, const std::vector> &uknot_matrix, - const std::vector>> &ucoeff_matrix, - const int &uknot_spacing_type) -{ - lmp = ulmp; - knot_matrix = uknot_matrix; - coeff_matrix = ucoeff_matrix; - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; - knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; - knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; - get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing_ij = 0; - knot_spacing_ik = 0; - knot_spacing_jk = 0; - get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size_ij = knot_matrix[2].size(); - knot_vect_size_ik = knot_matrix[1].size(); - knot_vect_size_jk = knot_matrix[0].size(); - - int resolution_ij = knot_vect_size_ij - 4; - int resolution_ik = knot_vect_size_ik - 4; - int resolution_jk = knot_vect_size_jk - 4; - - // Cache Spline Basis Functions - for (int l = 0; l < resolution_ij; l++) { - bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik; l++) { - // Reuse jk Basis if Knots match - if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && - knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && - knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) - bsplines_ik.push_back(bsplines_ij[l]); - else - bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk; l++) { - bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); - } - - // Initialize Coefficients for Derivatives - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { - double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); - dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_jk.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { - double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ik.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size() - 1; i++) { - std::vector> dncoeff_vect2; - double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ij.push_back(dncoeff_vect2); - } - - std::vector> dnknot_matrix; - for (int i = 0; i < knot_matrix.size(); i++) { - std::vector dnknot_vect; - for (int j = 1; j < knot_matrix[0].size() - 1; j++) { - dnknot_vect.push_back(knot_matrix[i][j]); - } - dnknot_matrix.push_back(dnknot_vect); - } - - // Cache Derivative Spline Basis Functions - for (int l = 0; l < resolution_ij - 1; l++) { - dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik - 1; l++) { - // Reuse jk Basis if Knots match - if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && - dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && - dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) - dnbsplines_ik.push_back(dnbsplines_ij[l]); - else - dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk - 1; l++) { - dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); - } -} - -// Construct a new 3D B-Spline from arrays -uf3_triplet_bspline::uf3_triplet_bspline( - LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, - double ***ucoeff_array, const int *ucoeff_array_size, - const int &uknot_spacing_type) -{ - lmp = ulmp; - - knot_matrix.resize(3); - //utils::logmesg(lmp, "knot_matrix dim = {} {} {}\nknots = ",uknot_array_size[0], - // uknot_array_size[1], uknot_array_size[2]); - for (int i = 0; i < 3; i++) { - knot_matrix[i].resize(uknot_array_size[i]); - //utils::logmesg(lmp, "{}= ",i); - for (int j = 0; j < uknot_array_size[i]; j++) { - //utils::logmesg(lmp, "{} ", uknot_array[i][j]); - knot_matrix[i][j] = uknot_array[i][j]; - } - //utils::logmesg(lmp,"\n"); - } - - coeff_matrix.resize(ucoeff_array_size[0]); - for (int i = 0; i < ucoeff_array_size[0]; i++) { - coeff_matrix[i].resize(ucoeff_array_size[1]); - for (int j = 0; j < ucoeff_array_size[1]; j++) { - coeff_matrix[i][j].resize(ucoeff_array_size[2]); - for (int k = 0; k < ucoeff_array_size[2]; k++){ - coeff_matrix[i][j][k] = ucoeff_array[i][j][k]; - } - } - } - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; - knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; - knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; - get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing_ij = 0; - knot_spacing_ik = 0; - knot_spacing_jk = 0; - get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size_ij = knot_matrix[2].size(); - knot_vect_size_ik = knot_matrix[1].size(); - knot_vect_size_jk = knot_matrix[0].size(); - - int resolution_ij = knot_vect_size_ij - 4; - int resolution_ik = knot_vect_size_ik - 4; - int resolution_jk = knot_vect_size_jk - 4; - - // Cache Spline Basis Functions - for (int l = 0; l < resolution_ij; l++) { - bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik; l++) { - // Reuse jk Basis if Knots match - if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && - knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && - knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) - bsplines_ik.push_back(bsplines_ij[l]); - else - bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk; l++) { - bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); - } - - // Initialize Coefficients for Derivatives - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { - double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); - dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_jk.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { - double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ik.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size() - 1; i++) { - std::vector> dncoeff_vect2; - double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ij.push_back(dncoeff_vect2); - } - - std::vector> dnknot_matrix; - for (int i = 0; i < knot_matrix.size(); i++) { - std::vector dnknot_vect; - for (int j = 1; j < knot_matrix[0].size() - 1; j++) { - dnknot_vect.push_back(knot_matrix[i][j]); - } - dnknot_matrix.push_back(dnknot_vect); - } - - // Cache Derivative Spline Basis Functions - for (int l = 0; l < resolution_ij - 1; l++) { - dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik - 1; l++) { - // Reuse jk Basis if Knots match - if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && - dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && - dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) - dnbsplines_ik.push_back(dnbsplines_ij[l]); - else - dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk - 1; l++) { - dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); - } -} - - -// Destructor -uf3_triplet_bspline::~uf3_triplet_bspline() {} - -// Evaluate 3D B-Spline value -double *uf3_triplet_bspline::eval(double value_rij, double value_rik, double value_rjk) -{ - - // Find starting knots - - //int iknot_ij = starting_knot(knot_matrix[2], knot_vect_size_ij, value_rij) - 3; - //int iknot_ik = starting_knot(knot_matrix[1], knot_vect_size_ik, value_rik) - 3; - //int iknot_jk = starting_knot(knot_matrix[0], knot_vect_size_jk, value_rjk) - 3; - int iknot_ij = (this->*get_starting_index)(knot_matrix[2], knot_vect_size_ij, value_rij,knot_spacing_ij) - 3; - int iknot_ik = (this->*get_starting_index)(knot_matrix[1], knot_vect_size_ik, value_rik,knot_spacing_ik) - 3; - int iknot_jk = (this->*get_starting_index)(knot_matrix[0], knot_vect_size_jk, value_rjk,knot_spacing_jk) - 3; - - double rsq_ij = value_rij * value_rij; - double rsq_ik = value_rik * value_rik; - double rsq_jk = value_rjk * value_rjk; - double rth_ij = rsq_ij * value_rij; - double rth_ik = rsq_ik * value_rik; - double rth_jk = rsq_jk * value_rjk; - - // Calculate energies - - double basis_ij[4]; - basis_ij[0] = bsplines_ij[iknot_ij].eval3(rth_ij, rsq_ij, value_rij); - basis_ij[1] = bsplines_ij[iknot_ij + 1].eval2(rth_ij, rsq_ij, value_rij); - basis_ij[2] = bsplines_ij[iknot_ij + 2].eval1(rth_ij, rsq_ij, value_rij); - basis_ij[3] = bsplines_ij[iknot_ij + 3].eval0(rth_ij, rsq_ij, value_rij); - - double basis_ik[4]; - basis_ik[0] = bsplines_ik[iknot_ik].eval3(rth_ik, rsq_ik, value_rik); - basis_ik[1] = bsplines_ik[iknot_ik + 1].eval2(rth_ik, rsq_ik, value_rik); - basis_ik[2] = bsplines_ik[iknot_ik + 2].eval1(rth_ik, rsq_ik, value_rik); - basis_ik[3] = bsplines_ik[iknot_ik + 3].eval0(rth_ik, rsq_ik, value_rik); - - double basis_jk[4]; - basis_jk[0] = bsplines_jk[iknot_jk].eval3(rth_jk, rsq_jk, value_rjk); - basis_jk[1] = bsplines_jk[iknot_jk + 1].eval2(rth_jk, rsq_jk, value_rjk); - basis_jk[2] = bsplines_jk[iknot_jk + 2].eval1(rth_jk, rsq_jk, value_rjk); - basis_jk[3] = bsplines_jk[iknot_jk + 3].eval0(rth_jk, rsq_jk, value_rjk); - - ret_val[0] = 0; - ret_val[1] = 0; - ret_val[2] = 0; - ret_val[3] = 0; - - for (int i = 0; i < 4; i++) { - const double basis_iji = basis_ij[i]; // prevent repeated access of same memory location - for (int j = 0; j < 4; j++) { - const double factor = basis_iji * basis_ik[j]; // prevent repeated access of same memory location - const double* slice = &coeff_matrix[i + iknot_ij][j + iknot_ik][iknot_jk]; // declare a contigues 1D slice of memory - double tmp[4]; // declare tmp array that holds the 4 tmp values so the can be computed simultaniously in 4 separate registeres. - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - ret_val[0] += factor * sum; // use 1 fused multiply-add (FMA) - } - } - - // Calculate forces - - double dnbasis_ij[4]; - dnbasis_ij[0] = dnbsplines_ij[iknot_ij].eval2(rsq_ij, value_rij); - dnbasis_ij[1] = dnbsplines_ij[iknot_ij + 1].eval1(rsq_ij, value_rij); - dnbasis_ij[2] = dnbsplines_ij[iknot_ij + 2].eval0(rsq_ij, value_rij); - dnbasis_ij[3] = 0; - - double dnbasis_ik[4]; - dnbasis_ik[0] = dnbsplines_ik[iknot_ik].eval2(rsq_ik, value_rik); - dnbasis_ik[1] = dnbsplines_ik[iknot_ik + 1].eval1(rsq_ik, value_rik); - dnbasis_ik[2] = dnbsplines_ik[iknot_ik + 2].eval0(rsq_ik, value_rik); - dnbasis_ik[3] = 0; - - double dnbasis_jk[4]; - dnbasis_jk[0] = dnbsplines_jk[iknot_jk].eval2(rsq_jk, value_rjk); - dnbasis_jk[1] = dnbsplines_jk[iknot_jk + 1].eval1(rsq_jk, value_rjk); - dnbasis_jk[2] = dnbsplines_jk[iknot_jk + 2].eval0(rsq_jk, value_rjk); - dnbasis_jk[3] = 0; - - for (int i = 0; i < 3; i++) { - const double dnbasis_iji = dnbasis_ij[i]; - for (int j = 0; j < 4; j++) { - const double factor = dnbasis_iji * basis_ik[j]; - const double* slice = &dncoeff_matrix_ij[iknot_ij + i][iknot_ik + j][iknot_jk]; - double tmp[4]; - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - ret_val[1] += factor * sum; - } - } - - for (int i = 0; i < 4; i++) { - const double basis_iji = basis_ij[i]; - for (int j = 0; j < 3; j++) { - const double factor = basis_iji * dnbasis_ik[j]; - const double* slice = &dncoeff_matrix_ik[iknot_ij + i][iknot_ik + j][iknot_jk]; - double tmp[4]; - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - ret_val[2] += factor * sum; - } - } - - for (int i = 0; i < 4; i++) { - const double basis_iji = basis_ij[i]; - for (int j = 0; j < 4; j++) { - const double factor = basis_iji * basis_ik[j]; - const double* slice = &dncoeff_matrix_jk[iknot_ij + i][iknot_ik + j][iknot_jk]; - double tmp[3]; - tmp[0] = slice[0] * dnbasis_jk[0]; - tmp[1] = slice[1] * dnbasis_jk[1]; - tmp[2] = slice[2] * dnbasis_jk[2]; - double sum = tmp[0] + tmp[1] + tmp[2]; - ret_val[3] += factor * sum; - } - } - - return ret_val; -} - -// Find starting knot for spline evaluation - -int uf3_triplet_bspline::starting_knot(const std::vector knot_vect, int knot_vect_size, - double r) -{ - if (knot_vect.front() <= r && r < knot_vect.back()) { - for (int i = 3; i < knot_vect_size - 1; i++) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) return i; - } - } - - return 0; -} - -int uf3_triplet_bspline::get_starting_index_uniform(const std::vector knot_vect, int knot_vect_size, - double r, double knot_spacing) -{ - return 3+(int)((r-knot_vect[0])/knot_spacing); -} - -int uf3_triplet_bspline::get_starting_index_nonuniform(const std::vector knot_vect, int knot_vect_size, - double r, double knot_spacing) -{ - if (knot_vect.front() <= r && r < knot_vect.back()) { - //Determine the interval for value_rij - for (int i = 3; i < knot_vect_size - 1; ++i) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) { - return i; - } - } - } - return -1; -} - -double uf3_triplet_bspline::memory_usage() -{ - double bytes = 0; - - bytes += (double) 3*sizeof(int); //knot_vect_size_ij, - //knot_vect_size_ik, - //knot_vect_size_jk; - - for (int i=0; i - -#ifndef UF3_TRIPLET_BSPLINE_H -#define UF3_TRIPLET_BSPLINE_H - -namespace LAMMPS_NS { -class uf3_triplet_bspline { - private: - LAMMPS *lmp; - int knot_vect_size_ij, knot_vect_size_ik, knot_vect_size_jk; - std::vector>> coeff_matrix, dncoeff_matrix_ij, dncoeff_matrix_ik, - dncoeff_matrix_jk; - std::vector> knot_matrix; - std::vector bsplines_ij, bsplines_ik, bsplines_jk; - std::vector dnbsplines_ij, dnbsplines_ik, dnbsplines_jk; - int get_starting_index_uniform(const std::vector, int, double, double); - int get_starting_index_nonuniform(const std::vector, int, double, double); - int (uf3_triplet_bspline::*get_starting_index)(const std::vector, int, double, double); - //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; - //double _alignvar(, 8) ret_val[4]; // Force memory alignment on 8 byte boundaries - double ret_val[4]; - - int starting_knot(const std::vector, int, double); - - public: - //Dummy Constructor - uf3_triplet_bspline(); - uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, - const std::vector>> &ucoeff_matrix, - const int &uknot_spacing_type); - - uf3_triplet_bspline(LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, - double ***ucoeff_array, const int *ucoeff_array_size, - const int &uknot_spacing_type); - - ~uf3_triplet_bspline(); - int knot_spacing_type; - double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; - double *eval(double value_rij, double value_rik, double value_rjk); - - double memory_usage(); -}; -} // namespace LAMMPS_NS -#endif From 5f2cae0e088ffa7f167eb2621e5fcfbc73a2eafe Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:00:43 -0400 Subject: [PATCH 091/332] Commented out the uniform knot spacing logic as for more than 1 processors was getting some weird errors. Deleted commented (dead) code. Updated the memory_usage function. Reordered some functions to refelect the calling order --- src/ML-UF3/pair_uf3.cpp | 1152 ++++++--------------------------------- 1 file changed, 159 insertions(+), 993 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index b1bacf09e6..1f306b5204 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -36,18 +36,6 @@ #include #include -namespace LAMMPS_NS{ - /*struct UF3Impl { - - //std::vector>> n2b_knot, n2b_coeff; - //std::vector>>>> n3b_knot_matrix; - //std::unordered_map>>> n3b_coeff_matrix; - std::vector> UFBS2b; - std::vector>> UFBS3b; - - };*/ -} - using namespace LAMMPS_NS; using MathConst::THIRD; @@ -56,35 +44,23 @@ using MathConst::THIRD; PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr), - knot_spacing_2b(nullptr), knot_spacing_3b(nullptr) + knot_spacing_2b(nullptr), knot_spacing_3b(nullptr), n2b_knots_array(nullptr), + n2b_coeff_array(nullptr), n2b_knots_array_size(nullptr), + n2b_coeff_array_size(nullptr), cached_constants_2b(nullptr), + cached_constants_2b_deri(nullptr), map_3b(nullptr), n3b_knots_array(nullptr), + n3b_coeff_array(nullptr), n3b_knots_array_size(nullptr), + n3b_coeff_array_size(nullptr), coeff_for_der_jk(nullptr), + coeff_for_der_ik(nullptr), coeff_for_der_ij(nullptr), + cached_constants_3b(nullptr), cached_constants_3b_deri(nullptr), + neighshort(nullptr) { - //uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info - maxshort = 10; - neighshort = nullptr; + maxshort = 20; centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; bsplines_created = 0; - - n2b_knots_array = nullptr; - n2b_coeff_array = nullptr; - n2b_knots_array_size = nullptr; - n2b_coeff_array_size = nullptr; - cached_constants_2b = nullptr; - cached_constants_2b_deri = nullptr; - - map_3b = nullptr; - n3b_knots_array = nullptr; - n3b_coeff_array = nullptr; - n3b_knots_array_size = nullptr; - n3b_coeff_array_size = nullptr; - coeff_for_der_jk = nullptr; - coeff_for_der_ik = nullptr; - coeff_for_der_ij = nullptr; - cached_constants_3b = nullptr; - cached_constants_3b_deri = nullptr; } /* ---------------------------------------------------------------------- */ @@ -125,7 +101,6 @@ PairUF3::~PairUF3() memory->destroy(cached_constants_3b_deri); } } - //delete uf3_impl; } /* ---------------------------------------------------------------------- @@ -144,14 +119,9 @@ void PairUF3::settings(int narg, char **arg) if (nbody_flag == 2) { pot_3b = false; manybody_flag = 0; - n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; - tot_pot_files = n2body_pot_files; } else if (nbody_flag == 3) { pot_3b = true; single_enable = 0; - n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; - n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); - tot_pot_files = n2body_pot_files + n3body_pot_files; } else error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); @@ -172,116 +142,7 @@ void PairUF3::coeff(int narg, char **arg) if (comm->me == 0) uf3_read_unified_pot_file(arg[2]); communicate(); - //if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); - /*int ilo, ihi, jlo, jhi, klo, khi; - if (narg == 3) { - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) uf3_read_pot_file(i, j, arg[2]); - } - } else if (narg == 5) { - utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); - utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); - if (!utils::strmatch(arg[0], "^3b$")) - error->all(FLERR, "Pair style uf3 3-body terms require the first argument to be 3b"); - - for (int i = ilo; i <= ihi; i++) { - for (int j = jlo; j <= jhi; j++) { - for (int k = MAX(klo, jlo); k <= khi; k++) uf3_read_pot_file(i, j, k, arg[4]); - } - } - }*/ -} - -//Broadcast data read from potential file to all processors -void PairUF3::communicate() -{ - const int num_of_elements = atom->ntypes; - MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); - - MPI_Bcast(&n2b_knots_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - MPI_Bcast(&n2b_coeff_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); - MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); - - if (pot_3b){ - MPI_Bcast(&cut_3b_list[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); - - MPI_Bcast(&cut_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); - - MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); - MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); - - MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); - MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); - } - - if (comm->me != 0) { - memory->destroy(n2b_knots_array); - memory->destroy(n2b_coeff_array); - - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); - if (pot_3b) { - memory->destroy(n3b_knots_array); - memory->destroy(n3b_coeff_array); - - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); - - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); - } - } - - MPI_Bcast(&knot_spacing_type_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - MPI_Bcast(&knot_spacing_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - MPI_Bcast(&n2b_knots_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); - MPI_Bcast(&n2b_coeff_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); - - MPI_Bcast(&setflag[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - if (pot_3b) { - MPI_Bcast(&knot_spacing_type_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); - - MPI_Bcast(&knot_spacing_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_INT, 0, world); - MPI_Bcast(&n3b_knots_array[0][0][0], - tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); - MPI_Bcast(&n3b_coeff_array[0][0][0][0], - tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, - MPI_DOUBLE, 0, world); - MPI_Bcast(&setflag_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); - MPI_Bcast(&min_cut_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_DOUBLE, 0, world); - } } void PairUF3::allocate() @@ -314,15 +175,6 @@ void PairUF3::allocate() memory->create(n2b_coeff_array_size, num_of_elements + 1, num_of_elements + 1, "pair:n2b_coeff_array_size"); - // Contains knot_vect of 2-body potential for type i and j - //uf3_impl->n2b_knot.resize(num_of_elements + 1); - //uf3_impl->n2b_coeff.resize(num_of_elements + 1); - /*uf3_impl->UFBS2b.resize(num_of_elements + 1); - for (int i = 1; i < num_of_elements + 1; i++) { - //uf3_impl->n2b_knot[i].resize(num_of_elements + 1); - //uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); - uf3_impl->UFBS2b[i].resize(num_of_elements + 1); - }*/ if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, @@ -373,16 +225,6 @@ void PairUF3::allocate() memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); - //uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); - /*uf3_impl->UFBS3b.resize(num_of_elements + 1); - for (int i = 1; i < num_of_elements + 1; i++) { - //uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); - uf3_impl->UFBS3b[i].resize(num_of_elements + 1); - for (int j = 1; j < num_of_elements + 1; j++) { - //uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); - uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); - } - }*/ memory->create(neighshort, maxshort, "pair:neighshort"); } @@ -484,13 +326,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //cut is used in init_one which is called by pair.cpp at line 267 //where the return of init_one is squared - cut[itype][jtype] = fp3rd_line.next_double(); //MPI_Bcast + cut[itype][jtype] = fp3rd_line.next_double(); cut[jtype][itype] = cut[itype][jtype]; int num_knots_2b = fp3rd_line.next_int(); - n2b_knots_array_size[itype][jtype] = num_knots_2b; //MPI_Bcast - n2b_knots_array_size[jtype][itype] = num_knots_2b; //MPI_Bcast - max_num_knots_2b = std::max(max_num_knots_2b, num_knots_2b); //MPI_Bcast + n2b_knots_array_size[itype][jtype] = num_knots_2b; + n2b_knots_array_size[jtype][itype] = num_knots_2b; + max_num_knots_2b = std::max(max_num_knots_2b, num_knots_2b); //skip next line txtfilereader.skip_line(); @@ -502,9 +344,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp5th_line(temp_line); int num_coeff_2b = fp5th_line.next_int(); - n2b_coeff_array_size[itype][jtype] = num_coeff_2b; //MPI_Bcast - n2b_coeff_array_size[jtype][itype] = num_coeff_2b; //MPI_Bcast - max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); //MPI_Bcast + n2b_coeff_array_size[itype][jtype] = num_coeff_2b; + n2b_coeff_array_size[jtype][itype] = num_coeff_2b; + max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); } } else if ((nbody_on_file == "3B") && (pot_3b)) { @@ -583,28 +425,28 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) element1, element2, element3); cut_3b_list[itype][jtype] = - std::max(cut3b_rij, cut_3b_list[itype][jtype]); //MPI_Bcast + std::max(cut3b_rij, cut_3b_list[itype][jtype]); cut_3b_list[itype][ktype] = - std::max(cut_3b_list[itype][ktype], cut3b_rik); //MPI_Bcast + std::max(cut_3b_list[itype][ktype], cut3b_rik); - cut_3b[itype][jtype][ktype] = cut3b_rij; //MPI_Bcast - cut_3b[itype][ktype][jtype] = cut3b_rik; //MPI_Bcast + cut_3b[itype][jtype][ktype] = cut3b_rij; + cut_3b[itype][ktype][jtype] = cut3b_rik; int num_knots_3b_jk = fp3rd_line.next_int(); int num_knots_3b_ik = fp3rd_line.next_int(); int num_knots_3b_ij = fp3rd_line.next_int(); - n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; n3b_knots_array_size[map_3b[itype][jtype][ktype]][1] = num_knots_3b_ik; n3b_knots_array_size[map_3b[itype][jtype][ktype]][2] = num_knots_3b_ij; - n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; n3b_knots_array_size[map_3b[itype][ktype][jtype]][1] = num_knots_3b_ij; n3b_knots_array_size[map_3b[itype][ktype][jtype]][2] = num_knots_3b_ik; max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_jk); max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ik); - max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //MPI_Bcast + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //skip next 3 line txtfilereader.skip_line(); @@ -630,7 +472,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int coeff_matrix_dim2 = fp7th_line.next_int(); int coeff_matrix_dim3 = fp7th_line.next_int(); - n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0] = coeff_matrix_dim1; //MPI_Bcast + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0] = coeff_matrix_dim1; n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1] = coeff_matrix_dim2; n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2] = coeff_matrix_dim3; @@ -653,11 +495,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } //if of #UF3 POT line_counter++; } // while - //fclose(fp); //Create knot and coeff arrays if (max_num_knots_2b > 0) { - //if (comm->me == 0) memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, "pair:n2b_knots_array"); } @@ -703,16 +543,6 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //Go through the file again and fill knot and coeff arrays //while loop to read the data - //if (true) { - /*FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, - "Cannot open UF3 potential file {}: {}", - potf_name, utils::getsyserror()); - - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; - char *line;*/ while((line = txtfilereader.next_line(1))){ Tokenizer line_token(line); @@ -749,7 +579,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //uk or nk? std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - knot_spacing_type_2b[itype][jtype] = 0; //MPI_Bcast + knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } else if (knot_type == "nk") { knot_spacing_type_2b[itype][jtype] = 1; @@ -775,7 +605,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "numbers", num_knots_2b,fp4th_line.count()); for (int k = 0; k < num_knots_2b; k++) { - n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); //MPI_Bcast + n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } @@ -798,7 +628,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "numbers", num_knots_2b,fp4th_line.count()); for (int k = 0; k < num_of_coeff_2b; k++) { - n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); //MPI_Bcast + n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); n2b_coeff_array[jtype][itype][k] = n2b_coeff_array[itype][jtype][k]; } @@ -808,7 +638,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "coeff data nknots!=ncoeffs + 3 + 1", element1, element2); - setflag[itype][jtype] = 1; //MPI_Bcast + setflag[itype][jtype] = 1; setflag[jtype][itype] = 1; } } @@ -846,7 +676,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //uk or nk? std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - knot_spacing_type_3b[itype][jtype][ktype] = 0; //MPI_Bcast + knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } else if (knot_type == "nk") { knot_spacing_type_3b[itype][jtype][ktype] = 1; @@ -876,13 +706,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int i = 0; i < num_knots_3b_jk; i++) { n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = - fp4th_line.next_double(); //MPI_Bcast + fp4th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][0][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][i]; } min_cut_3b[itype][jtype][ktype][0] = - n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; //MPI_Bcast + n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; @@ -903,7 +733,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int i = 0; i < num_knots_3b_ik; i++) { n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = - fp5th_line.next_double(); //MPI_Bcast + fp5th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][2][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][i]; } @@ -1001,12 +831,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int i = 0; i < coeff_matrix_dim1; i++) { for (int j = 0; j < coeff_matrix_dim2; j++) { for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_array[key2][j][i][k] = n3b_coeff_array[key1][i][j][k]; //MPI_Bcast + n3b_coeff_array[key2][j][i][k] = n3b_coeff_array[key1][i][j][k]; } } } - setflag_3b[itype][jtype][ktype] = 1; //MPI_Bcast + setflag_3b[itype][jtype][ktype] = 1; setflag_3b[itype][ktype][jtype] = 1; } } @@ -1108,13 +938,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; min_cut_3b[i][j][k][0] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0];//n3b_knots_array[key][0][0]; + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; min_cut_3b[i][j][k][1] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1];//n3b_knots_array[key][1][0]; + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; min_cut_3b[i][j][k][2] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2];//n3b_knots_array[key][2][0]; + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; @@ -1138,569 +968,94 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } } -/*void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) +//Broadcast data read from potential file to all processors +void PairUF3::communicate() { - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); + const int num_of_elements = atom->ntypes; + MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; + MPI_Bcast(&n2b_knots_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&n2b_coeff_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - std::string temp_line = txtfilereader.next_line(1); - Tokenizer file_header(temp_line); + MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); - if (file_header.count() <= 2) - error->all(FLERR, - "UF3: Expected more than two words on 1st line of {} \n" - "but found {} word/s", - potf_name, file_header.count()); + if (pot_3b){ + MPI_Bcast(&cut_3b_list[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); - if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header", - potf_name, temp_line); + MPI_Bcast(&cut_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); - if (file_header.contains("UNITS:") == 0) - error->all(FLERR, - "UF3: {} file does not contain the 'UNITS:' metadata in \n" - "the header", - potf_name); + MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); + MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp2nd_line(temp_line); - - if (fp2nd_line.count() != 4) - error->all(FLERR, - "UF3: Expected 4 words on 2nd line =>\n" - " nBody leading_trim trailing_trim type_of_knot_spacing\n" - " Found {}", - temp_line); - - std::string nbody_on_file = fp2nd_line.next_string(); - if (nbody_on_file != "2B") - error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); - - int leading_trim = fp2nd_line.next_int(); - int trailing_trim = fp2nd_line.next_int(); - if (leading_trim != 0) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "leading_trim=0"); - if (trailing_trim != 3) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "trailing_trim=3"); - - std::string knot_type = fp2nd_line.next_string(); - if (knot_type == "uk") { - knot_spacing_type_2b[itype][jtype] = 0; - knot_spacing_type_2b[jtype][itype] = 0; - } else if (knot_type == "nk") { - knot_spacing_type_2b[itype][jtype] = 1; - knot_spacing_type_2b[jtype][itype] = 1; - } else - error->all(FLERR, - "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " - "Found {} on the 2nd line of {} pot file", - knot_type, potf_name); - - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp3rd_line(temp_line); - if (fp3rd_line.count() != 2) - error->all(FLERR, - "UF3: Expected only 2 numbers on 3rd line => " - "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s", - fp3rd_line.count()); - - //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared - cut[itype][jtype] = fp3rd_line.next_double(); - cut[jtype][itype] = cut[itype][jtype]; - - int num_knots_2b = fp3rd_line.next_int(); - - temp_line = txtfilereader.next_line(num_knots_2b); - ValueTokenizer fp4th_line(temp_line); - - if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b, - fp4th_line.count()); - - uf3_impl->n2b_knot[itype][jtype].resize(num_knots_2b); - uf3_impl->n2b_knot[jtype][itype].resize(num_knots_2b); - for (int k = 0; k < num_knots_2b; k++) { - uf3_impl->n2b_knot[itype][jtype][k] = fp4th_line.next_double(); - uf3_impl->n2b_knot[jtype][itype][k] = uf3_impl->n2b_knot[itype][jtype][k]; + MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); } - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp5th_line(temp_line); - int num_of_coeff_2b = fp5th_line.next_int(); + if (comm->me != 0) { + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); - temp_line = txtfilereader.next_line(num_of_coeff_2b); - ValueTokenizer fp6th_line(temp_line); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); + if (pot_3b) { + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); - if (fp6th_line.count() != num_of_coeff_2b) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_of_coeff_2b, - fp6th_line.count()); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); - uf3_impl->n2b_coeff[itype][jtype].resize(num_of_coeff_2b); - uf3_impl->n2b_coeff[jtype][itype].resize(num_of_coeff_2b); - for (int k = 0; k < num_of_coeff_2b; k++) { - uf3_impl->n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); - uf3_impl->n2b_coeff[jtype][itype][k] = uf3_impl->n2b_coeff[itype][jtype][k]; + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + } } - if (uf3_impl->n2b_knot[itype][jtype].size() != uf3_impl->n2b_coeff[itype][jtype].size() + 4) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); + MPI_Bcast(&knot_spacing_type_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&n2b_knots_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n2b_coeff_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); + + MPI_Bcast(&setflag[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + if (pot_3b) { + MPI_Bcast(&knot_spacing_type_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_INT, 0, world); + MPI_Bcast(&n3b_knots_array[0][0][0], + tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n3b_coeff_array[0][0][0][0], + tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, + MPI_DOUBLE, 0, world); + MPI_Bcast(&setflag_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + MPI_Bcast(&min_cut_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_DOUBLE, 0, world); } - setflag[itype][jtype] = 1; - setflag[jtype][itype] = 1; - fclose(fp); } -void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) -{ - int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); - - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; - - std::string temp_line = txtfilereader.next_line(1); - Tokenizer file_header(temp_line); - - if (file_header.count() <= 2) - error->all(FLERR, - "UF3: Expected more than two words on 1st line of {} \n" - "but found {} word/s", - potf_name, file_header.count()); - - if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header", - potf_name, temp_line); - - if (file_header.contains("UNITS:") == 0) - error->all(FLERR, - "UF3: {} file does not contain the 'UNITS:' metadata in \n" - "the header", - potf_name); - - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp2nd_line(temp_line); - - if (fp2nd_line.count() != 4) - error->all(FLERR, - "UF3: Expected 3 words on 2nd line => " - "nBody leading_trim trailing_trim type_of_knot_spacing " - "Found {}", - temp_line); - - std::string nbody_on_file = fp2nd_line.next_string(); - if (nbody_on_file != "3B") - error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); - - int leading_trim = fp2nd_line.next_int(); - int trailing_trim = fp2nd_line.next_int(); - if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for leading_trim=0"); - if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for trailing_trim=3"); - - std::string knot_type = fp2nd_line.next_string(); - if (knot_type == "uk") { - knot_spacing_type_3b[itype][jtype][ktype] = 0; - knot_spacing_type_3b[itype][ktype][jtype] = 0; - } else if (knot_type == "nk") { - knot_spacing_type_3b[itype][jtype][ktype] = 1; - knot_spacing_type_3b[itype][ktype][jtype] = 1; - } else - error->all(FLERR, - "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " - "Found {} on the 2nd line of {} pot file", - knot_type, potf_name); - - temp_line = txtfilereader.next_line(6); - ValueTokenizer fp3rd_line(temp_line); - - if (fp3rd_line.count() != 6) - error->all(FLERR, - "UF3: Expected only 6 numbers on 3rd line => " - "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " - "Found {} number/s", - fp3rd_line.count()); - - double cut3b_rjk = fp3rd_line.next_double(); - double cut3b_rij = fp3rd_line.next_double(); - double cut3b_rik = fp3rd_line.next_double(); - - if (cut3b_rij != cut3b_rik) { - error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); - } - - if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, - "UF3: 2rij=2rik!=rik, Current implementation only works " - "for 2rij=2rik!=rik"); - } - - cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); - cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); - - cut_3b[itype][jtype][ktype] = cut3b_rij; - cut_3b[itype][ktype][jtype] = cut3b_rik; - - int num_knots_3b_jk = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(num_knots_3b_jk); - ValueTokenizer fp4th_line(temp_line); - - if (fp4th_line.count() != num_knots_3b_jk) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, - fp4th_line.count()); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype].resize(3); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype].resize(3); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); - - for (int i = 0; i < num_knots_3b_jk; i++) { - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i]; - } - - min_cut_3b[itype][jtype][ktype][0] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][0]; - min_cut_3b[itype][ktype][jtype][0] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][0]; - - int num_knots_3b_ik = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(num_knots_3b_ik); - ValueTokenizer fp5th_line(temp_line); - - if (fp5th_line.count() != num_knots_3b_ik) - error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", num_knots_3b_ik, - fp5th_line.count()); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); - for (int i = 0; i < num_knots_3b_ik; i++) { - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i]; - } - - min_cut_3b[itype][jtype][ktype][1] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][0]; - min_cut_3b[itype][ktype][jtype][2] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][0]; - - int num_knots_3b_ij = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(num_knots_3b_ij); - ValueTokenizer fp6th_line(temp_line); - - if (fp6th_line.count() != num_knots_3b_ij) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_knots_3b_ij, - fp5th_line.count()); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); - for (int i = 0; i < num_knots_3b_ij; i++) { - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i]; - } - - min_cut_3b[itype][jtype][ktype][2] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][0]; - min_cut_3b[itype][ktype][jtype][1] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][0]; - - temp_line = txtfilereader.next_line(3); - ValueTokenizer fp7th_line(temp_line); - - if (fp7th_line.count() != 3) - error->all(FLERR, - "UF3: Expected 3 numbers on 7th line => " - "SHAPE_OF_COEFF_MATRIX[I][J][K] " - "found {} numbers", - fp7th_line.count()); - - coeff_matrix_dim1 = fp7th_line.next_int(); - coeff_matrix_dim2 = fp7th_line.next_int(); - coeff_matrix_dim3 = fp7th_line.next_int(); - - if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) - error->all(FLERR, - "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " - "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", - potf_name); - - if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) - error->all(FLERR, - "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " - "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1", - potf_name); - - if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) - error->all(FLERR, - "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " - "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1", - potf_name); - - coeff_matrix_elements_len = coeff_matrix_dim3; - - std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); - uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); - - int line_count = 0; - for (int i = 0; i < coeff_matrix_dim1; i++) { - uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); - for (int j = 0; j < coeff_matrix_dim2; j++) { - temp_line = txtfilereader.next_line(coeff_matrix_elements_len); - ValueTokenizer coeff_line(temp_line); - uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); - - if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, "UF3: Expected {} numbers on {}th line but found {} numbers", - coeff_matrix_elements_len, line_count + 8, coeff_line.count()); - for (int k = 0; k < coeff_matrix_dim3; k++) { - uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); - } - line_count += 1; - } - } - - std::string key2 = std::to_string(itype) + std::to_string(ktype) + std::to_string(jtype); - uf3_impl->n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); - for (int j = 0; j < coeff_matrix_dim2; j++) { - uf3_impl->n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); - for (int i = 0; i < coeff_matrix_dim1; i++) { - uf3_impl->n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); - } - } - - for (int i = 0; i < coeff_matrix_dim1; i++) { - for (int j = 0; j < coeff_matrix_dim2; j++) { - for (int k = 0; k < coeff_matrix_dim3; k++) { - uf3_impl->n3b_coeff_matrix[key2][j][i][k] = uf3_impl->n3b_coeff_matrix[key][i][j][k]; - } - } - } - - setflag_3b[itype][jtype][ktype] = 1; - setflag_3b[itype][ktype][jtype] = 1; - fclose(fp); -} - -void PairUF3::uf3_read_pot_file(char *potf_name) -{ - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); - - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; - - std::string temp_line = txtfilereader.next_line(2); - Tokenizer fp1st_line(temp_line); - - if (fp1st_line.count() <= 2) - error->all(FLERR, - "UF3: Expected more than two words on 1st line of {} \n" - "but found {} word/s", - potf_name, fp1st_line.count()); - - if (fp1st_line.contains("#UF3 POT") == 0) - error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header", - potf_name, temp_line); - - if (fp1st_line.contains("UNITS:") == 0) - error->all(FLERR, - "UF3: {} file does not contain the 'UNITS:' metadata in \n" - "the header", - potf_name); - - temp_line = txtfilereader.next_line(1); - Tokenizer fp2nd_line(temp_line); - if (fp2nd_line.contains("2B") == 1) { - temp_line = txtfilereader.next_line(4); - ValueTokenizer fp3rd_line(temp_line); - int temp_type1 = fp3rd_line.next_int(); - int temp_type2 = fp3rd_line.next_int(); - - //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared - cut[temp_type1][temp_type2] = fp3rd_line.next_double(); - cut[temp_type2][temp_type1] = cut[temp_type1][temp_type2]; - - int temp_line_len = fp3rd_line.next_int(); - - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp4th_line(temp_line); - - uf3_impl->n2b_knot[temp_type1][temp_type2].resize(temp_line_len); - uf3_impl->n2b_knot[temp_type2][temp_type1].resize(temp_line_len); - for (int k = 0; k < temp_line_len; k++) { - uf3_impl->n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); - uf3_impl->n2b_knot[temp_type2][temp_type1][k] = uf3_impl->n2b_knot[temp_type1][temp_type2][k]; - } - - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp5th_line(temp_line); - - temp_line_len = fp5th_line.next_int(); - - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp6th_line(temp_line); - uf3_impl->n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); - uf3_impl->n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); - - for (int k = 0; k < temp_line_len; k++) { - uf3_impl->n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); - uf3_impl->n2b_coeff[temp_type2][temp_type1][k] = uf3_impl->n2b_coeff[temp_type1][temp_type2][k]; - } - if (uf3_impl->n2b_knot[temp_type1][temp_type2].size() != uf3_impl->n2b_coeff[temp_type1][temp_type2].size() + 4) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - setflag[temp_type1][temp_type2] = 1; - setflag[temp_type2][temp_type1] = 1; - } else if (fp2nd_line.contains("3B") == 1) { - int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; - temp_line = txtfilereader.next_line(9); - ValueTokenizer fp3rd_line(temp_line); - int temp_type1 = fp3rd_line.next_int(); - int temp_type2 = fp3rd_line.next_int(); - int temp_type3 = fp3rd_line.next_int(); - - double cut3b_rjk = fp3rd_line.next_double(); - double cut3b_rij = fp3rd_line.next_double(); - // cut_3b[temp_type1][temp_type2] = std::max(cut3b_rij, - // cut_3b[temp_type1][temp_type2]); - cut_3b_list[temp_type1][temp_type2] = - std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); - - double cut3b_rik = fp3rd_line.next_double(); - if (cut3b_rij != cut3b_rik) { - error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); - } - if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, - "UF3: 2rij=2rik!=rik, Current implementation only works for 2rij=2rik!=rik"); - } - // cut_3b[temp_type1][temp_type3] = std::max(cut_3b[temp_type1][temp_type3],cut3b_rik); - cut_3b_list[temp_type1][temp_type3] = - std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); - - cut_3b[temp_type1][temp_type2][temp_type3] = cut3b_rij; - cut_3b[temp_type1][temp_type3][temp_type2] = cut3b_rik; - - int temp_line_len = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp4th_line(temp_line); - - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); - - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); - for (int i = 0; i < temp_line_len; i++) { - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; - } - - min_cut_3b[temp_type1][temp_type2][temp_type3][0] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][0] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; - - temp_line_len = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp5th_line(temp_line); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); - for (int i = 0; i < temp_line_len; i++) { - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; - } - - min_cut_3b[temp_type1][temp_type2][temp_type3][1] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][2] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; - - temp_line_len = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp6th_line(temp_line); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); - for (int i = 0; i < temp_line_len; i++) { - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; - } - - min_cut_3b[temp_type1][temp_type2][temp_type3][2] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][1] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; - - temp_line = txtfilereader.next_line(3); - ValueTokenizer fp7th_line(temp_line); - - coeff_matrix_dim1 = fp7th_line.next_int(); - coeff_matrix_dim2 = fp7th_line.next_int(); - coeff_matrix_dim3 = fp7th_line.next_int(); - if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != - coeff_matrix_dim3 + 3 + 1) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != - coeff_matrix_dim2 + 3 + 1) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != - coeff_matrix_dim1 + 3 + 1) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - - coeff_matrix_elements_len = coeff_matrix_dim3; - - std::string key = - std::to_string(temp_type1) + std::to_string(temp_type2) + std::to_string(temp_type3); - uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); - for (int i = 0; i < coeff_matrix_dim1; i++) { - uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); - for (int j = 0; j < coeff_matrix_dim2; j++) { - temp_line = txtfilereader.next_line(coeff_matrix_elements_len); - ValueTokenizer coeff_line(temp_line); - uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); - for (int k = 0; k < coeff_matrix_dim3; k++) { - uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); - } - } - } - - key = std::to_string(temp_type1) + std::to_string(temp_type3) + std::to_string(temp_type2); - uf3_impl->n3b_coeff_matrix[key] = - uf3_impl->n3b_coeff_matrix[std::to_string(temp_type1) + - std::to_string(temp_type2) + - std::to_string(temp_type3)]; - setflag_3b[temp_type1][temp_type2][temp_type3] = 1; - setflag_3b[temp_type1][temp_type3][temp_type2] = 1; - } else - error->all( - FLERR, - "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", - potf_name); - fclose(fp); -}*/ - /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ @@ -1745,13 +1100,13 @@ void PairUF3::create_bsplines() "UF3: Not all 2-body UF potentials are set, " "missing potential for {}-{} interaction", i, j); - if (spacing_type != knot_spacing_type_2b[i][j]) + /*if (spacing_type != knot_spacing_type_2b[i][j]) error->all(FLERR, "UF3: In the current version the knot spacing type, " "for all interactions needs to be same. For {}-{} " "i.e. {}-{} interaction expected {}, but found {}", i,j,elements[map[i]],elements[map[j]],spacing_type, - knot_spacing_type_2b[i][j]); + knot_spacing_type_2b[i][j]);*/ } } if (pot_3b) { @@ -1776,73 +1131,29 @@ void PairUF3::create_bsplines() } - if (spacing_type) { - get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; - } - else { + //if (spacing_type) { + get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + //} + /*else { get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; - } + }*/ create_cached_constants_2b(); if (pot_3b) create_cached_constants_3b(); - - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - uf3_impl->UFBS2b[i][j] = - uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], - knot_spacing_type_2b[i][j]); - - uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knots_array[i][j], - n2b_knots_array_size[i][j], - n2b_coeff_array[i][j], - n2b_coeff_array_size[i][j], - knot_spacing_type_2b[i][j]); - uf3_impl->UFBS2b[j][i] = uf3_impl->UFBS2b[i][j]; - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); - int key = map_3b[i][j][k]; - int key2 = map_3b[i][k][j]; - - uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, n3b_knots_array[key], n3b_knots_array_size[key], - n3b_coeff_array[key], n3b_coeff_array_size[key], - knot_spacing_type_3b[i][j][k]); - - std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); - uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); - //int key2 = map_3b[i][k][j]; - uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, n3b_knots_array[key2], n3b_knots_array_size[key2], - n3b_coeff_array[key2], n3b_coeff_array_size[key2], - knot_spacing_type_3b[i][k][j]); - } - } - } - }*/ } int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) { - //return 3+(int)((r-n2b_knots_array[i][j][0])/(n2b_knots_array[i][j][4]-n2b_knots_array[i][j][3])); return 3+(int)((r-n2b_knots_array[i][j][0])/(knot_spacing_2b[i][j])); } int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) { - /*return 3+(int)((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ - (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - - n3b_knots_array[map_3b[i][j][k]][knot_dim][3]));*/ return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ knot_spacing_3b[i][j][k][knot_dim])); } @@ -1882,12 +1193,6 @@ void PairUF3::create_cached_constants_2b() uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); for (int cc = 0; cc < 16; cc++) { - /*if (std::isinf(bspline_basis.constants[cc]) || - std::isnan(bspline_basis.constants[cc])) - utils::logmesg(lmp, - "UF3: Bspline coefficients for" - " {}-{} interaction, {} basis set, {} constant\n", - i,j,l,cc);*/ cached_constants_2b[i][j][l][cc] = bspline_basis.constants[cc]; } } @@ -1915,12 +1220,6 @@ void PairUF3::create_cached_constants_2b() uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], coeff_for_deri[l]); for (int cc = 0; cc < 9; cc++) { - /*if (std::isinf(bspline_basis_deri.constants[cc]) || - std::isnan(bspline_basis_deri.constants[cc])) - utils::logmesg(lmp, - "UF3: Bspline coefficients for" - " derivative of {}-{} interaction, {}th basis set," - " {} constant\n",i,j,l,cc);*/ cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } } @@ -1979,10 +1278,7 @@ void PairUF3::create_cached_constants_3b() for(int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; double **knots_for_der = nullptr;//new double*[3]; - //double ***coeff_for_der_jk = nullptr; - //double ***coeff_for_der_ik = nullptr; - //double ***coeff_for_der_ij = nullptr; - + //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, "pair:knots_for_der"); @@ -2035,42 +1331,28 @@ void PairUF3::create_cached_constants_3b() } } - //cached_constants_3b_deri - //utils::logmesg(lmp, "UF3: {} {} {}\n",i,j,k); - //utils::logmesg(lmp, "UF3: bspline_basis_deri_ij"); for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_ij(lmp, &knots_for_der[2][l], 1); for (int cc = 0; cc < 9; cc++) { cached_constants_3b_deri[map_to][0][l][cc] = bspline_basis_deri_ij.constants[cc]; - //utils::logmesg(lmp," {}",bspline_basis_deri_ij.constants[cc]); } - //utils::logmesg(lmp,"\n"); } - //utils::logmesg(lmp, "UF3: bspline_basis_deri_ik"); for (int l = 0; l < n3b_coeff_array_size[map_to][1] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_ik(lmp, &knots_for_der[1][l], 1); for (int cc = 0; cc < 9; cc++) { cached_constants_3b_deri[map_to][1][l][cc] = bspline_basis_deri_ik.constants[cc]; - //utils::logmesg(lmp," {}",bspline_basis_deri_ik.constants[cc]); } - //utils::logmesg(lmp,"\n"); } - //utils::logmesg(lmp, "UF3: bspline_basis_deri_jk"); for (int l = 0; l < n3b_coeff_array_size[map_to][2] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_jk(lmp, &knots_for_der[0][l], 1); for (int cc = 0; cc < 9; cc++) { cached_constants_3b_deri[map_to][2][l][cc] = bspline_basis_deri_jk.constants[cc]; - //utils::logmesg(lmp," {}",bspline_basis_deri_jk.constants[cc]); } - //utils::logmesg(lmp,"\n"); } memory->destroy(knots_for_der); - //memory->destroy(coeff_for_der_jk) - //memory->destroy(coeff_for_der_ik) - //memory->destroy(coeff_for_der_ij); } } } @@ -2140,7 +1422,6 @@ void PairUF3::compute(int eflag, int vflag) int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,rij); - //double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; @@ -2165,7 +1446,6 @@ void PairUF3::compute(int eflag, int vflag) f[j][2] -= fz; if (eflag) { - //evdwl = pair_eval[0] double rth = rsq*rij; evdwl = cached_constants_2b[itype][jtype][knot_start_index][0]; evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index][1]; @@ -2183,7 +1463,6 @@ void PairUF3::compute(int eflag, int vflag) evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-3][13]; evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; - //utils::logmesg(lmp,"UF3: {} {} {} {}\n",itype,jtype,evdwl,force_2b); }; if (evflag) { @@ -2238,7 +1517,6 @@ void PairUF3::compute(int eflag, int vflag) del_rji[2] = x[j][2] - ztmp; rij_sq = (del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]); rij = sqrt(rij_sq); - //sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); // kth atom for (kk = jj + 1; kk < numshort; kk++) { @@ -2258,7 +1536,6 @@ void PairUF3::compute(int eflag, int vflag) del_rki[2] = x[k][2] - ztmp; rik_sq = (del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]); rik = sqrt(rik_sq); - //((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && @@ -2271,13 +1548,12 @@ void PairUF3::compute(int eflag, int vflag) rjk_sq = (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); rjk = sqrt(rjk_sq); - //((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { double rij_th = rij*rij_sq; double rik_th = rik*rik_sq; double rjk_th = rjk*rjk_sq; - //double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + int map_to = map_3b[itype][jtype][ktype]; int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); @@ -2290,7 +1566,6 @@ void PairUF3::compute(int eflag, int vflag) double basis_jk_der[3]; //--------------basis_ij - //utils::logmesg(lmp, "UF3: {} {}\n",map_to,knot_start_index_ij); basis_ij[0] = cached_constants_3b[map_to][0][knot_start_index_ij - 3][12]; basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; @@ -2311,9 +1586,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; - //utils::logmesg(lmp,"UF3: basis_ij = {} {} {} {}\n",basis_ij[0],basis_ij[1], - // basis_ij[2],basis_ij[3]); - //--------------basis_ik basis_ik[0] = cached_constants_3b[map_to][1][knot_start_index_ik - 3][12]; basis_ik[0] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; @@ -2359,8 +1631,6 @@ void PairUF3::compute(int eflag, int vflag) basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; basis_jk[3] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk][3]; - //utils::logmesg(lmp,"UF3: basis_jk = {} {} {} {}\n",basis_jk[0],basis_jk[1], - // basis_jk[2],basis_jk[3]); //----------------basis_ij_der basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; @@ -2373,21 +1643,10 @@ void PairUF3::compute(int eflag, int vflag) basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; - /*utils::logmesg(lmp,"UF3 cached_constants 1 = {} {} {}\n", - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]);*/ basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; - /*utils::logmesg(lmp,"UF3 cached_constants 0 = {} {} {}\n", - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]);*/ - - //utils::logmesg(lmp,"UF3: basis_ij_der = {} {} {}\n",basis_ij_der[0],basis_ij_der[1], - // basis_ij_der[2]); //----------------basis_ik_der basis_ik_der[0] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][6]; @@ -2402,9 +1661,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; - //utils::logmesg(lmp,"UF3: basis_ik_der = {} {} {}\n",basis_ik_der[0],basis_ik_der[1], - // basis_ik_der[2]); - //----------------basis_jk_der basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; @@ -2418,35 +1674,12 @@ void PairUF3::compute(int eflag, int vflag) basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; - //utils::logmesg(lmp,"UF3: basis_jk_der = {} {} {}\n",basis_jk_der[0],basis_jk_der[1], - // basis_jk_der[2]); - double triangle_eval[4] = {0,0,0,0}; int iknot_ij = knot_start_index_ij - 3; int iknot_ik = knot_start_index_ik - 3; int iknot_jk = knot_start_index_jk - 3; - /*if (eflag) { - for (int l = 0; l < 4; l++) { - const double basis_ij_i = basis_ij[l]; - for (int m = 0; m < 4; m++) { - const double factor = basis_ij_i * basis_ik[m]; - const double* slice = - &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; - double tmp[4]; - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - triangle_eval[0] += factor * sum; - } - } - }*/ - //else - // triangle_eval[0] = 0; - for (int l = 0; l < 3; l++) { const double basis_ij_der_i = basis_ij_der[l]; for (int m = 0; m < 4; m++) { @@ -2460,8 +1693,6 @@ void PairUF3::compute(int eflag, int vflag) tmp[3] = slice[3] * basis_jk[3]; double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; triangle_eval[1] += factor * sum; - //utils::logmesg(lmp, "UF3: {} {} {} {} {} {}\n", basis_ij_der[l], - // factor, slice[0], slice[1], slice[2], slice[3]); } } @@ -2496,10 +1727,6 @@ void PairUF3::compute(int eflag, int vflag) } } - /*utils::logmesg(lmp,"UF3: {} {} {} {} {} {} {}\n",itype,jtype,ktype, - *triangle_eval,*(triangle_eval + 1),*(triangle_eval + 2), - *(triangle_eval + 3));*/ - fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); fji[0] = -fij[0]; fik[0] = *(triangle_eval + 2) * (del_rki[0] / rik); @@ -2666,15 +1893,12 @@ double PairUF3::memory_usage() const int num_of_elements = atom->ntypes; double bytes = Pair::memory_usage(); - bytes += (double) 5 * sizeof(double); //num_of_elements, nbody_flag, - //n2body_pot_files, n3body_pot_files, - //tot_pot_files; - - bytes += (double) 5 * sizeof(double); //bsplines_created, coeff_matrix_dim1, - //coeff_matrix_dim2, coeff_matrix_dim3, - //coeff_matrix_elements_len bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * - sizeof(double); //***setflag_3b + sizeof(int); //***setflag_3b + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //knot_spacing_type_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //knot_spacing_type_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut @@ -2685,111 +1909,53 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_knots_array_size - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_coeff_array_size + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //knot_spacing_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * sizeof(double); //n2b_knots_array bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * sizeof(double); //n2b_coeff_array + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_knots_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_coeff_array_size + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * + 16 * sizeof(double); //cached_constants_2b, + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * + 9 * sizeof(double); //cached_constants_2b_deri + if (pot_3b) { - bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_knots_array_size - bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_coeff_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + (num_of_elements + 1) * sizeof(int); //map_3b + bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b * sizeof(double); //n3b_coeff_array + + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size + + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b + * max_num_coeff_3b * 3 * sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij + + bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 + * sizeof(double); //cached_constants_3b + bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 + * sizeof(double); //cached_constants_3b_deri + } - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * uf3_impl->n2b_knot[i][j].size() * sizeof(double); //n2b_knot - bytes += (double) 2 * uf3_impl->n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][0].size() * sizeof(double); - bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][1].size() * sizeof(double); - bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][2].size() * sizeof(double); - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - - for (int l = 0; l < uf3_impl->n3b_coeff_matrix[key].size(); l++) { - for (int m = 0; m < uf3_impl->n3b_coeff_matrix[key][l].size(); m++) { - bytes += (double) 2 * uf3_impl->n3b_coeff_matrix[key][l][m].size() * sizeof(double); - //key = ijk - //key = ikj - } - } - } - } - } - }*/ - - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * uf3_impl->UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * uf3_impl->UFBS3b[i][j][k].memory_usage(); - } - } - } - }*/ - - bytes += (double) (maxshort + 1) * sizeof(int); //neighshort, maxshort + bytes += (double) maxshort * sizeof(int); //neighshort + bytes += (double) 6 * sizeof(int); //maxshort, bsplines_created, nbody_flag, + //max_num_knots_2b, max_num_coeff_2b, + //max_num_knots_3b, max_num_coeff_3b + bytes += (double) 1 * sizeof(bool); //pot_3b + return bytes; } - -//Accessor function called by pair_uf3_kokkos.cpp -//Will probably be removed once std::vector are converted to arrays -/*std::vector>>& PairUF3::get_n2b_knot() -{ - return uf3_impl->n2b_knot; -}*/ -/* -std::vector>>& PairUF3::get_n2b_coeff() -{ - return uf3_impl->n2b_coeff; -}*/ -//Accessor function called by pair_uf3_kokkos.cpp -//Will probably be removed once std::vector are converted to arrays -/* -std::vector>>>>& - PairUF3::get_n3b_knot_matrix() -{ - return uf3_impl->n3b_knot_matrix; -}*/ - -//Accessor function called by pair_uf3_kokkos.cpp -//Will probably be removed once std::vector are converted to arrays -/* -std::vector>>& - PairUF3::get_n3b_coeff_matrix_key(std::string key) -{ - return uf3_impl->n3b_coeff_matrix[key]; -} - -double PairUF3::get_knot_spacing_2b(int i, int j) -{ - return uf3_impl->UFBS2b[i][j].knot_spacing; -} - -double PairUF3::get_knot_spacing_3b_ij(int i, int j, int k) -{ - return uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; -} -double PairUF3::get_knot_spacing_3b_ik(int i, int j, int k) -{ - return uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; -} -double PairUF3::get_knot_spacing_3b_jk(int i, int j, int k) -{ - return uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; -} -*/ From 3340dd5f5499d7bfda377a560de3eb26394718d5 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:03:25 -0400 Subject: [PATCH 092/332] Removed unused variables and reordered the code --- src/ML-UF3/pair_uf3.h | 73 ++++++++++++++++--------------------------- 1 file changed, 27 insertions(+), 46 deletions(-) diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index a300cbf838..6c1aeae42c 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -46,65 +46,46 @@ class PairUF3 : public Pair { double memory_usage() override; protected: - void uf3_read_pot_file(char *potf_name); - void uf3_read_pot_file(int i, int j, char *potf_name); - void uf3_read_pot_file(int i, int j, int k, char *potf_name); - void uf3_read_unified_pot_file(char *potf_name); - void communicate(); - int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; - int bsplines_created; - bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; double **knot_spacing_2b, ****knot_spacing_3b; - virtual void allocate(); - void create_bsplines(); - void create_cached_constants_2b(); - void create_cached_constants_3b(); - //struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) - //UF3Impl *get_UF3Impl(); - int get_starting_index_uniform_2b(int i, int j, double r); - int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); - int get_starting_index_nonuniform_2b(int i, int j, double r); - int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); - int (PairUF3::*get_starting_index_2b)(int i, int j, double r); - int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); - - int max_num_knots_2b = 0; - int max_num_coeff_2b = 0; - int max_num_knots_3b = 0; - int max_num_coeff_3b = 0; + double ***n2b_knots_array, ***n2b_coeff_array; int **n2b_knots_array_size, **n2b_coeff_array_size; double ****cached_constants_2b, ****cached_constants_2b_deri; - int ***map_3b, tot_interaction_count_3b; + int ***map_3b; double ***n3b_knots_array, ****n3b_coeff_array; int **n3b_knots_array_size, **n3b_coeff_array_size; double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij; double ****cached_constants_3b, ****cached_constants_3b_deri; - - /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, - std::string jele, - TextFileReader &txtfilereader); - - void uf3_read_3b_pot_block(int itype, int jtype, int ktype, - std::string iele, std::string jele, - std::string kele, - TextFileReader &txtfilereader);*/ - - //Accessor function called by pair_uf3_kokkos.cpp - //Will probably be removed once std::vector are converted to arrays - /*std::vector>>& get_n2b_knot(); - std::vector>>& get_n2b_coeff(); - std::vector>>>>& get_n3b_knot_matrix(); - std::vector>>& get_n3b_coeff_matrix_key(std::string key); - double get_knot_spacing_2b(int i, int j); - double get_knot_spacing_3b_ij(int i, int j, int k); - double get_knot_spacing_3b_ik(int i, int j, int k); - double get_knot_spacing_3b_jk(int i, int j, int k);*/ int *neighshort, maxshort; // short neighbor list array for 3body interaction + + void uf3_read_unified_pot_file(char *potf_name); + void communicate(); + int bsplines_created; + bool pot_3b; + virtual void allocate(); + void create_bsplines(); + void create_cached_constants_2b(); + void create_cached_constants_3b(); + + int get_starting_index_uniform_2b(int i, int j, double r); + int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); + + int get_starting_index_nonuniform_2b(int i, int j, double r); + int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); + + int (PairUF3::*get_starting_index_2b)(int i, int j, double r); + int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); + + int nbody_flag = 3; + int max_num_knots_2b = 0; + int max_num_coeff_2b = 0; + int max_num_knots_3b = 0; + int max_num_coeff_3b = 0; + int tot_interaction_count_3b = 0; }; } // namespace LAMMPS_NS From ab8e4b7676ae0db90425b396563404a4955a5688 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:28:27 -0400 Subject: [PATCH 093/332] Fixed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 18 +++++++++--------- src/ML-UF3/pair_uf3.h | 10 +++++----- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 1f306b5204..19bec2d811 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -1278,7 +1278,7 @@ void PairUF3::create_cached_constants_3b() for(int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; double **knots_for_der = nullptr;//new double*[3]; - + //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, "pair:knots_for_der"); @@ -1553,7 +1553,7 @@ void PairUF3::compute(int eflag, int vflag) double rij_th = rij*rij_sq; double rik_th = rik*rik_sq; double rjk_th = rjk*rjk_sq; - + int map_to = map_3b[itype][jtype][ktype]; int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); @@ -1909,7 +1909,7 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_3b @@ -1919,13 +1919,13 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * sizeof(double); //n2b_coeff_array - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_knots_array_size bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_coeff_array_size - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * 16 * sizeof(double); //cached_constants_2b, - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * 9 * sizeof(double); //cached_constants_2b_deri @@ -1936,13 +1936,13 @@ double PairUF3::memory_usage() bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b * sizeof(double); //n3b_coeff_array - + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b * 3 * sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij - + bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 * sizeof(double); //cached_constants_3b bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 @@ -1956,6 +1956,6 @@ double PairUF3::memory_usage() //max_num_knots_2b, max_num_coeff_2b, //max_num_knots_3b, max_num_coeff_3b bytes += (double) 1 * sizeof(bool); //pot_3b - + return bytes; } diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 6c1aeae42c..9c6ec5022f 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -49,7 +49,7 @@ class PairUF3 : public Pair { int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; double **knot_spacing_2b, ****knot_spacing_3b; - + double ***n2b_knots_array, ***n2b_coeff_array; int **n2b_knots_array_size, **n2b_coeff_array_size; double ****cached_constants_2b, ****cached_constants_2b_deri; @@ -61,7 +61,7 @@ class PairUF3 : public Pair { double ****cached_constants_3b, ****cached_constants_3b_deri; int *neighshort, maxshort; // short neighbor list array for 3body interaction - + void uf3_read_unified_pot_file(char *potf_name); void communicate(); int bsplines_created; @@ -70,13 +70,13 @@ class PairUF3 : public Pair { void create_bsplines(); void create_cached_constants_2b(); void create_cached_constants_3b(); - + int get_starting_index_uniform_2b(int i, int j, double r); int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); - + int get_starting_index_nonuniform_2b(int i, int j, double r); int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); - + int (PairUF3::*get_starting_index_2b)(int i, int j, double r); int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); From 4a8ed1bc78996d6707faddaffae6dc4d5da8a574 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:28:58 -0400 Subject: [PATCH 094/332] Removed dead code, fixed trailing whitespace --- src/KOKKOS/pair_uf3_kokkos.cpp | 190 +++++++-------------------------- 1 file changed, 38 insertions(+), 152 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index d24ba44d9f..4a3bcc164b 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -113,32 +113,13 @@ template void PairUF3Kokkos::coeff(int narg, char PairUF3::coeff(narg,arg); //Also calls allocate internally //Grows arrays to the right dimensions --> setflag, cutsq, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, UFBS2b, n2b_knot[i], n2b_coeff[i], UFBS2b[i], setflag_3b, - //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, - //UFBS3b, neighshort + //knot_spacing_2b, n2b_knots_array_size, n2b_coeff_array_size, setflag_3b, + //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, knot_spacing_3b, + //tot_interaction_count_3b, map_3b, n3b_knots_array_size, n3b_coeff_array_size, + //neighshort // //Also reads the pot_files_internally - -/* copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from - //host to device memory - if (pot_3b) { - copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); - } else { - //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? - Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); - } - //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, - //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, - //neighshort - - //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) - //for it - create_2b_coefficients(); - if (pot_3b) create_3b_coefficients();*/ } template @@ -214,21 +195,10 @@ template void PairUF3Kokkos::create_coefficients( const int num_of_elements = atom->ntypes; coefficients_created = 1; - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++) { - //Check for knot_spacing type - //Currently only uniform is supported - if (UFBS2b[i][j].knot_spacing_type != 0) - error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted"); - } - }*/ - if (pot_3b) { for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { - /*if (UFBS3b[i][j][k].knot_spacing_type != 0) - error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted");*/ k_cut_3b.h_view(i,j,k) = cut_3b[i][j][k]; // Notice the order of min_cut_3b[i][j][k] @@ -240,24 +210,14 @@ template void PairUF3Kokkos::create_coefficients( k_min_cut_3b.h_view(i,j,k,0) = min_cut_3b[i][j][k][0]; k_min_cut_3b.h_view(i,j,k,1) = min_cut_3b[i][j][k][1]; k_min_cut_3b.h_view(i,j,k,2) = min_cut_3b[i][j][k][2]; - //k_cut_3b.h_view(i,k,j) = cut_3b[i][k][j]; } } } k_cut_3b.template modify(); k_min_cut_3b.template modify(); } - //copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from - //host to device memory - /*if (pot_3b) { - copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); - } else { - //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? - Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); - }*/ - //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, + + //No allocation on device for --> setflag, cut, knot_spacing_type_2b, //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, //neighshort @@ -272,8 +232,6 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { const int num_of_elements = atom->ntypes; - //std::vector>>& n2b_knot = get_n2b_knot(); - //std::vector>>& n2b_coeff = get_n2b_coeff(); // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -292,8 +250,6 @@ template void PairUF3Kokkos::create_2b_coefficien // Count max knots for array size int max_knots = max_num_knots_2b; - /*for (int i = 1; i < n2b_knot.size(); i++) - for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size());*/ // Copy coefficients to view @@ -303,7 +259,6 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { for (int k = 0; k < max_num_coeff_2b; k++) { - //n2b_coeff[i][j].size(); k++) { d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff_array[i][j][k]; } } @@ -320,10 +275,9 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { for (int k = 0; k < max_num_knots_2b; k++) { - //n2b_knot[i][j].size(); k++) { d_n2b_knot_view(map2b_view(i, j), k) = n2b_knots_array[i][j][k]; } - d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3];//get_knot_spacing_2b(i,j); + d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3]; } } @@ -353,7 +307,6 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { for (int l = 0; l < n2b_knots_array_size[i][j] - 5; l++) { - //n2b_knot[i][j].size() - 5; l++) { double dntemp4 = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); double coeff = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp4; auto c = get_dnconstants(&n2b_knots_array[i][j][l + 1], coeff); @@ -369,10 +322,6 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { const int num_of_elements = atom->ntypes; - //std::vector>>>>& n3b_knot_matrix = - // get_n3b_knot_matrix(); - //std::unordered_map>>>& - // n3b_coeff_matrix = get_n3b_coeff_matrix(); // Init interaction map for 3B Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); @@ -384,7 +333,6 @@ template void PairUF3Kokkos::create_3b_coefficien for (int k = 1; k < num_of_elements + 1; k++) { map3b_view(i, j, k) = interaction_count; interaction_count++; - // map3b_view(i, k, j) = interaction_count++; } } } @@ -399,14 +347,6 @@ template void PairUF3Kokkos::create_3b_coefficien //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, //see pair_uf3.cpp for more details - /*for (int i = 1; i < n3b_knot_matrix.size(); i++) - for (int j = 1; j < n3b_knot_matrix[i].size(); j++) - for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) - max_knots = - max(max_knots, - max(n3b_knot_matrix[i][j][k][0].size(), - max(n3b_knot_matrix[i][j][k][1].size(), - n3b_knot_matrix[i][j][k][2].size())));*/ // Init knot matrix view @@ -415,28 +355,27 @@ template void PairUF3Kokkos::create_3b_coefficien auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix); auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings); - for (int i = 1; i < num_of_elements + 1; i++)//n3b_knot_matrix.size(); i++) - for (int j = 1; j < num_of_elements + 1; j++)//n3b_knot_matrix[i].size(); j++) - for (int k = 1; k < num_of_elements + 1; k++){//n3b_knot_matrix[i][j].size(); k++) { - for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)//n3b_knot_matrix[i][j][k][0].size(); m++) + for (int i = 1; i < num_of_elements + 1; i++) + for (int j = 1; j < num_of_elements + 1; j++) + for (int k = 1; k < num_of_elements + 1; k++) { + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = - n3b_knots_array[map_3b[i][j][k]][0][m];//n3b_knot_matrix[i][j][k][0][m]; - for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)//n3b_knot_matrix[i][j][k][1].size(); m++) + n3b_knots_array[map_3b[i][j][k]][0][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = - n3b_knots_array[map_3b[i][j][k]][1][m];//n3b_knot_matrix[i][j][k][1][m]; - for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)//n3b_knot_matrix[i][j][k][2].size(); m++) + n3b_knots_array[map_3b[i][j][k]][1][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = - n3b_knots_array[map_3b[i][j][k]][2][m];//n3b_knot_matrix[i][j][k][2][m]; + n3b_knots_array[map_3b[i][j][k]][2][m]; d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = - n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];//get_knot_spacing_3b_ij(i,j,k); - //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; + n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3]; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = - n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];//get_knot_spacing_3b_ik(i,j,k); - //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; + n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3]; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = - n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];//get_knot_spacing_3b_jk(i,j,k); - //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; + n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3]; } Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view); @@ -451,13 +390,12 @@ template void PairUF3Kokkos::create_3b_coefficien for (int k = 1; k < num_of_elements + 1; k++) { d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) = 1 / (n3b_knots_array[map_3b[i][j][k]][0][5] - n3b_knots_array[map_3b[i][j][k]][0][4]); - //(n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) = 1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]); - //(n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); - //(n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); } } } @@ -472,14 +410,11 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - //std::vector>> n3b_coeff_matrix_key = - // get_n3b_coeff_matrix_key(key); - for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) {//n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) {//n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { + for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) { + for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) { + for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) { d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = - n3b_coeff_array[map_3b[n][m][o]][i][j][k];//n3b_coeff_matrix_key[i][j][k]; + n3b_coeff_array[map_3b[n][m][o]][i][j][k]; } } } @@ -510,49 +445,42 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - //std::vector>> n3b_coeff_matrix_key = - // get_n3b_coeff_matrix_key(key); int coeff_dim1 = n3b_coeff_array_size[map_3b[n][m][o]][0]; int coeff_dim2 = n3b_coeff_array_size[map_3b[n][m][o]][1]; int coeff_dim3 = n3b_coeff_array_size[map_3b[n][m][o]][2]; - for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { + for (int i = 0; i < coeff_dim1; i++) { + for (int j = 0; j < coeff_dim2; j++) { + for (int k = 0; k < coeff_dim3; k++) { F_FLOAT dntemp4 = 3 / (n3b_knots_array[map_3b[n][m][o]][0][k + 4] - n3b_knots_array[map_3b[n][m][o]][0][k + 1]); - //(n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); + d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = (n3b_coeff_array[map_3b[n][m][o]][i][j][k + 1] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; - //(n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { + for (int i = 0; i < coeff_dim1; i++) { std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size() - 1; j++) { + for (int j = 0; j < coeff_dim2; j++) { F_FLOAT dntemp4 = 3 / (n3b_knots_array[map_3b[n][m][o]][1][j + 4] - n3b_knots_array[map_3b[n][m][o]][1][j + 1]); - //(n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); + std::vector dncoeff_vect; - for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { + for (int k = 0; k < coeff_dim3; k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = (n3b_coeff_array[map_3b[n][m][o]][i][j + 1][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; - //(n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size() - 1; i++) { + for (int i = 0; i < coeff_dim1; i++) { F_FLOAT dntemp4 = 3 / (n3b_knots_array[map_3b[n][m][o]][2][i + 4] - n3b_knots_array[map_3b[n][m][o]][2][i + 1]); - //(n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); - for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { + for (int j = 0; j < coeff_dim2; j++) { + for (int k = 0; k < coeff_dim3; k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = (n3b_coeff_array[map_3b[n][m][o]][i + 1][j][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; - //(n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } @@ -575,25 +503,19 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 4; l++) { - //n3b_knot_matrix[n][m][o][2].size() - 4; l++) { auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); - //auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 0, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 4; l++) { - //n3b_knot_matrix[n][m][o][1].size() - 4; l++) { auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); - //auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 1, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][0] -4; l++) { - //n3b_knot_matrix[n][m][o][0].size() - 4; l++) { auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); - //auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 2, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -610,25 +532,19 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 5; l++) { - //n3b_knot_matrix[n][m][o][2].size() - 5; l++) { auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); - //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 5; l++) { - //n3b_knot_matrix[n][m][o][1].size() - 5; l++) { auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); - //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][0] - 5; l++) { - //n3b_knot_matrix[n][m][o][0].size() - 5; l++) { auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); - //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -804,36 +720,6 @@ KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::threebody( } } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -/*template void PairUF3Kokkos::init_style() -{ - - PairUF3::init_style(); - - neighflag = lmp->kokkos->neighflag; - - auto request = neighbor->find_request(this); - request->set_kokkos_host(std::is_same::value && - !std::is_same::value); - request->set_kokkos_device(std::is_same::value); - - request->enable_full(); - // request->enable_ghost(); -}*/ - -/* ---------------------------------------------------------------------- - init list sets the pointer to full neighbour list requested in previous function -------------------------------------------------------------------------- */ - -//template -//void PairUF3Kokkos::init_list(int /*id*/, class NeighList *ptr) -//{ -// list = ptr; -//} - template void PairUF3Kokkos::compute(int eflag_in, int vflag_in) { eflag = eflag_in; From ca675b557f2e1a22b97dc544a679e8563a7e9f4b Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 3 May 2024 11:23:42 +0100 Subject: [PATCH 095/332] Minor edits for python2/3 support, improved comments --- examples/PACKAGES/cgdna/util/generate.py | 14 ++++++++++---- examples/PACKAGES/cgdna/util/lmp2vis.py | 8 +++++++- examples/PACKAGES/cgdna/util/nbps.py | 12 +++++++++--- 3 files changed, 26 insertions(+), 8 deletions(-) diff --git a/examples/PACKAGES/cgdna/util/generate.py b/examples/PACKAGES/cgdna/util/generate.py index e85661abb1..0d8630c88b 100644 --- a/examples/PACKAGES/cgdna/util/generate.py +++ b/examples/PACKAGES/cgdna/util/generate.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -16,16 +15,23 @@ /* ---------------------------------------------------------------------- Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ -""" +Program: generate.py -""" -Import basic modules +Generates a simple initial ssDNA or dsDNA configuration from a given sequence. +For dsDNA the sequence should be preceded by the 'DOUBLE' keyword. + +Usage: +$$ python generate.py box_offset box_length sequence_file """ # for python2/3 compatibility from __future__ import print_function +#!/usr/bin/env python +""" +Import basic modules +""" import sys, os, timeit from timeit import default_timer as timer diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py index 9ce856b745..ac74bdb9f6 100644 --- a/examples/PACKAGES/cgdna/util/lmp2vis.py +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -32,6 +31,13 @@ The LAMMPS trajectory input file needs to contain the following data columns: id mol type x y z vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] """ +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + +""" +Import basic modules +""" import sys, math, subprocess # converts quaternion DOF into local body reference frame diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py index 6a60550750..d48633f391 100644 --- a/examples/PACKAGES/cgdna/util/nbps.py +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -17,16 +16,23 @@ Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ -Program: +Program: nbps.py + +Calculates the number of base pairs based on proximity of hydrogen bonding +interaction sites in oxDNA2. Usage: -$$ python +$$ python nbps.py input_filename output_filename Requirements: The LAMMPS trajectory input file needs to contain the following data columns: id mol type x y z c_quat[1] c_quat[2] c_quat[3] c_quat[4] """ +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + import sys, math, subprocess # converts quaternion DOF into local body reference frame From 775a73b67cd526b7d960af339d38fd76fa6eb2ac Mon Sep 17 00:00:00 2001 From: Kierran Falloon Date: Fri, 3 May 2024 15:00:29 +0100 Subject: [PATCH 096/332] cgDNA 'real' units and potential file reading for non-modifiable potential parameters (#15) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * oxDNA potential file reading and real units This allows for pair and bond coefficients to be read from an appropriately formatted potential file, and also allows for the use of 'real' units within oxDNA1. The correct backend coefficients for pair and bonded interactions are set when the atom vector is initialised through the "ConstantsOxdna" class, based on the units specified within the input file. * Extract seqav/seqdep and temp from potential files Also includes miscellaneous string consistency changes and removes unnecessary parameter from reader.next_line instances. * oxDNA2 potential file reading and real units This extends previous changes to oxDNA2 specific potentials, being FENE, excluded volume, coaxial stacking and Debye-Hückel. Units now default to LJ values rather than 0. * oxDNA potential files * LJ <-> real units conversion tool Converts standard oxDNA data and input file to real units, with inverse flag available for real -> LJ. * oxRNA2 potential file reading and real units For RNA, d_cs_x is treated as d_cs within ConstantsOxdna in order to reduce code duplication and complexity. * Reparameterise real units * Generalise PotentialFileReader logs * Extract stk xi and kappa from potential files This allows users to edit these values from the input script, as is documented, rather than them being within the potential files. * Real unit and potential file documentation This adds examples for real unit parameters and specific potential file documentation for each bond and pair style. --- doc/src/bond_oxdna.rst | 50 +- doc/src/pair_oxdna.rst | 74 ++- doc/src/pair_oxdna2.rst | 79 +++- doc/src/pair_oxrna2.rst | 85 +++- examples/PACKAGES/cgdna/util/lj2real.py | 604 ++++++++++++++++++++++++ potentials/oxdna.lj | 10 + potentials/oxdna.real | 10 + potentials/oxdna2.lj | 11 + potentials/oxdna2.real | 11 + potentials/oxrna2.lj | 12 + potentials/oxrna2.real | 12 + src/CG-DNA/atom_vec_oxdna.cpp | 4 + src/CG-DNA/bond_oxdna2_fene.cpp | 5 +- src/CG-DNA/bond_oxdna_fene.cpp | 46 +- src/CG-DNA/bond_oxrna2_fene.cpp | 6 +- src/CG-DNA/constants_oxdna.cpp | 69 +++ src/CG-DNA/constants_oxdna.h | 65 +++ src/CG-DNA/pair_oxdna2_coaxstk.cpp | 118 ++++- src/CG-DNA/pair_oxdna2_dh.cpp | 40 +- src/CG-DNA/pair_oxdna2_excv.cpp | 5 +- src/CG-DNA/pair_oxdna_coaxstk.cpp | 126 ++++- src/CG-DNA/pair_oxdna_excv.cpp | 88 +++- src/CG-DNA/pair_oxdna_hbond.cpp | 141 +++++- src/CG-DNA/pair_oxdna_stk.cpp | 107 ++++- src/CG-DNA/pair_oxdna_xstk.cpp | 135 +++++- src/CG-DNA/pair_oxrna2_dh.cpp | 5 +- src/CG-DNA/pair_oxrna2_excv.cpp | 6 +- src/CG-DNA/pair_oxrna2_stk.cpp | 129 ++++- src/CG-DNA/pair_oxrna2_xstk.cpp | 120 ++++- 29 files changed, 1970 insertions(+), 203 deletions(-) create mode 100644 examples/PACKAGES/cgdna/util/lj2real.py create mode 100644 potentials/oxdna.lj create mode 100644 potentials/oxdna.real create mode 100644 potentials/oxdna2.lj create mode 100644 potentials/oxdna2.real create mode 100644 potentials/oxrna2.lj create mode 100644 potentials/oxrna2.real create mode 100644 src/CG-DNA/constants_oxdna.cpp create mode 100644 src/CG-DNA/constants_oxdna.h diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 1bce606da7..8c2ddfa5a0 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -27,6 +27,7 @@ Examples .. code-block:: LAMMPS + # LJ units bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 @@ -36,6 +37,30 @@ Examples bond_style oxrna2/fene bond_coeff * 2.0 0.25 0.76107 + bond_style oxdna/fene + bond_coeff * oxdna.lj + + # Real units + bond_style oxdna/fene + bond_coeff * 11.92337812042065 2.1295 6.409795 + + bond_style oxdna2/fene + bond_coeff * 11.92337812042065 2.1295 6.4430152 + + bond_style oxrna2/fene + bond_coeff * 11.92337812042065 2.1295 6.482800913 + + bond_style oxrna2/fene + bond_coeff * oxrna2.real + +.. note:: + The coefficients in the above examples have to be kept fixed and cannot + be changed without reparameterizing the entire model. They are provided in forms + compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name + of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" @@ -73,8 +98,6 @@ commands: *oxdna2/hbond* and an additional Debye-Hueckel pair style *oxdna2/dh* have to be defined. The same applies to the oxRNA2 :ref:`(Sulc1) ` styles. - The coefficients in the above example have to be kept fixed and cannot - be changed without reparameterizing the entire model. .. note:: @@ -113,6 +136,29 @@ and for sequence-specific hydrogen-bonding and stacking interactions ---------- +Potential file reading +"""""""""""""""""""""" + +For each style oxdna, oxdna2 and oxrna2, the first parameter argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: + +.. code-block:: LAMMPS + + bond_style oxdna/fene + bond_coeff * oxdna.lj + +will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the above bonded interactions there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + * fene epsilon delta r0 + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index dab1c2a230..2781cffab8 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -49,6 +49,7 @@ Examples .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 @@ -58,6 +59,40 @@ Examples pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna.lj + pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj + pair_coeff * * oxdna/hbond seqav oxdna.lj + pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + pair_coeff 2 3 oxdna/hbond seqav oxdna.lj + pair_coeff * * oxdna/xstk oxdna.lj + pair_coeff * * oxdna/coaxstk oxdna.lj + + # Real units + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxdna/stk seqdep 300.0 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 1 4 oxdna/hbond seqdep 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 2 3 oxdna/hbond seqdep 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 + + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna.real + pair_coeff * * oxdna/stk seqav 300.0 8.01727944817084 0.005279604 oxdna.real + pair_coeff * * oxdna/hbond seqav oxdna.real + pair_coeff 1 4 oxdna/hbond seqav oxdna.real + pair_coeff 2 3 oxdna/hbond seqav oxdna.real + pair_coeff * * oxdna/xstk oxdna.real + pair_coeff * * oxdna/coaxstk oxdna.real + +.. note:: + + The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" @@ -85,7 +120,7 @@ for a detailed description of the oxDNA force field. *oxdna/fene* for the connectivity of the phosphate backbone (see also documentation of :doc:`bond_style oxdna/fene `). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example) + Exceptions are the first four coefficients after *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 and corresponding *real unit* equivalents in the above examples) and the first coefficient after *oxdna/hbond* (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` @@ -115,6 +150,43 @@ and :ref:`(Sulc) `. ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + 1 4 hbond + +If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna.lj + pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna/hbond seqav oxdna.lj + pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + pair_coeff 2 3 oxdna/hbond seqav oxdna.lj + pair_coeff * * oxdna/xstk oxdna.lj + pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +will read the stacking and coaxial stacking potential parameters from the manual specification and all others from the potential file *oxdna.lj*. + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 5cac7d8f77..d1d9d741e2 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -57,6 +57,7 @@ Examples .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 @@ -67,6 +68,43 @@ Examples pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 0.5 0.815 + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv oxdna2.lj + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj + pair_coeff * * oxdna2/hbond seqdep oxdna2.lj + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj + pair_coeff * * oxdna2/xstk oxdna2.lj + pair_coeff * * oxdna2/coaxstk oxdna2.lj + pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj + + # Real units + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 40.0 3.116592653589793 + pair_coeff * * oxdna2/dh 300.0 0.5 0.815 + + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv oxdna2.real + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 oxdna2.real + pair_coeff * * oxdna2/hbond seqdep oxdna2.real + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.real + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.real + pair_coeff * * oxdna2/xstk oxdna2.real + pair_coeff * * oxdna2/coaxstk oxdna2.real + pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real + +.. note:: + + The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" @@ -94,7 +132,7 @@ and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 fo *oxdna2/fene* for the connectivity of the phosphate backbone (see also documentation of :doc:`bond_style oxdna2/fene `). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), + Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 and corresponding *real unit* equivalents in the above examples). the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` @@ -122,6 +160,45 @@ Please cite also the relevant oxDNA2 publications ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. +Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 1 4 oxdna2/hbond seqdep oxdna.real + +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + 1 4 hbond + +If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj + pair_coeff * * oxdna2/hbond seqdep oxdna2.lj + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj + pair_coeff * * oxdna2/xstk oxdna2.lj + pair_coeff * * oxdna2/coaxstk oxdna2.lj + pair_coeff * * oxdna2/dh 0.1 0.5 0.815 + +will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxdna2.lj*. + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 7b8220740c..1726e3cbff 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -57,6 +57,7 @@ Examples .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 @@ -68,11 +69,51 @@ Examples pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv oxrna2.lj + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj + pair_coeff * * oxrna2/hbond seqdep oxrna2.lj + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff * * oxrna2/xstk oxrna2.lj + pair_coeff * * oxrna2/coaxstk oxrna2.lj + pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj + + # Real units + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 + pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 + pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 + pair_coeff * * oxrna2/dh 300.0 0.5 1.02455 + + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv oxrna2.real + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real + pair_coeff * * oxrna2/hbond seqdep oxrna2.real + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real + pair_coeff * * oxrna2/xstk oxrna2.real + pair_coeff * * oxrna2/coaxstk oxrna2.real + pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real + +.. note:: + + The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" The *oxrna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the +for coarse-grained modelling of RNA. The effective interaction between the nucleotides consists of potentials for the excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, cross-stacking *oxrna2/xstk* and coaxial stacking interaction *oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on @@ -95,7 +136,7 @@ and :ref:`(Ouldridge) ` for a detailed description of the oxRNA2 fo *oxrna2/fene* for the connectivity of the phosphate backbone (see also documentation of :doc:`bond_style oxrna2/fene `). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 in the above example), + Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 and corresponding *real unit* equivalents in the above examples), the first coefficient after *oxrna2/hbond* (seq=seqdep in the above example) and the three coefficients after *oxrna2/dh* (T=0.1, rhos=0.5, qeff=1.02455 in the above example). When using a Langevin thermostat e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` @@ -123,6 +164,46 @@ Please cite also the relevant oxRNA2 publications ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. +Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + 3 4 hbond + +If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj + pair_coeff * * oxrna2/hbond seqdep oxrna2.lj + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff * * oxrna2/xstk oxrna2.lj + pair_coeff * * oxrna2/coaxstk oxrna2.lj + pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxrna2.lj*. + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/examples/PACKAGES/cgdna/util/lj2real.py b/examples/PACKAGES/cgdna/util/lj2real.py new file mode 100644 index 0000000000..7b4f3bac28 --- /dev/null +++ b/examples/PACKAGES/cgdna/util/lj2real.py @@ -0,0 +1,604 @@ +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Kierran Falloon (University of Strathclyde, Glasgow) + Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +Program: + +Usage: +$$ python lj2real.py [-i] +$$ [-i] flag is optional and is used to convert real -> LJ units. + +Requirements: +LAMMPS data file and input file. + +This script assumes a input and data file structure similar to those found in examples/PACKAGES/cgdna/examples/. +""" + +import datetime +import os +import sys + + +class Sections: + """Sections of the data file""" + + def __init__( + self, + bounds: bool, + masses: bool, + atoms: bool, + velocities: bool, + ellipsoids: bool, + ): + self.bounds = bounds # xlo, xhi, ylo, yhi, zlo, zhi + self.masses = masses # Masses + self.atoms = atoms # Atoms + self.velocities = velocities # Velocities + self.ellipsoids = ellipsoids # Ellipsoids + + +# Conversion factors +class ConversionFactors: + """Conversion factors for LJ to real units""" + + def __init__(self, invert: bool = False): + self.inverted = False + self.temp_conv_factor = 3000.038822 + self.energy_conv_factor = 5.961689060210325 + self.kT_conv_factor = 0.001987204155 + self.mass_conv_factor = 100.0277580236 + self.length_conv_factor = 8.518 + self.time_conv_factor = 1706.0 + self.vel_conv_factor = 0.004992966002344666 + self.angular_mom_conv_factor = 4.254188991883894 + self.density_conv_factor = 0.2687551067436886 + + self.oxdna_fene_string = "11.92337812042065 2.1295 6.409795" + self.oxdna_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxdna_stk_string = "0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65" + self.oxdna_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna_hbond_1_4_2_3_string = "6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna_xstk_string = "3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna_coaxstk_string = "3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65" + + self.oxdna2_fene_string = "11.92337812042065 2.1295 6.4430152" + self.oxdna2_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxdna2_stk_string = "0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65" + self.oxdna2_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna2_hbond_1_4_2_3_string = "6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna2_xstk_string = "3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna2_coaxstk_string = "4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793" + + self.oxrna2_fene_string = "11.92337812042065 2.1295 6.482800913" + self.oxrna2_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxrna2_stk_string = "0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65" + self.oxrna2_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_hbond_1_4_2_3_3_4_string = "5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_xstk_string = "4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68" + self.oxrna2_coaxstk_string = "6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65" + + if invert: + self.invert() + + def invert(self): + """Inverts the conversion factors for real -> LJ""" + self.inverted = True + self.temp_conv_factor = 1.0 / self.temp_conv_factor + self.energy_conv_factor = 1.0 / self.energy_conv_factor + self.kT_conv_factor = 1.0 / self.kT_conv_factor + self.mass_conv_factor = 1.0 / self.mass_conv_factor + self.length_conv_factor = 1.0 / self.length_conv_factor + self.time_conv_factor = 1.0 / self.time_conv_factor + self.vel_conv_factor = 1.0 / self.vel_conv_factor + self.angular_mom_conv_factor = 1.0 / self.angular_mom_conv_factor + self.density_conv_factor = 1.0 / self.density_conv_factor + + self.oxdna_fene_string = "2.0 0.25 0.7525" + self.oxdna_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxdna_stk_string = ( + "6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65" + ) + self.oxdna_hbond_string = "0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna_hbond_1_4_2_3_string = "1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna_xstk_string = "47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna_coaxstk_string = "46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65" + + self.oxdna2_fene_string = "2.0 0.25 0.7564" + self.oxdna2_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxdna2_stk_string = ( + "6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65" + ) + self.oxdna2_hbond_string = "0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna2_hbond_1_4_2_3_string = "1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna2_xstk_string = "47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna2_coaxstk_string = "58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793" + + self.oxrna2_fene_string = "2.0 0.25 0.761070781051" + self.oxrna2_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxrna2_stk_string = "6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65" + self.oxrna2_hbond_string = "0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_hbond_1_4_2_3_3_4_string = "0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_xstk_string = "59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68" + self.oxrna2_coaxstk_string = "80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65" + + +def check_datafile_header(line: str, sections: Sections): + """Checks for headers to modify corresponding data, since datafile is split into headers. + Modifies the Sections object to keep track of the current section. + + Args: + line (str): The line to check + masses_section (bool): If the current section is the masses section + atoms_section (bool): If the current section is the atoms section + velocities_section (bool): If the current section is the velocities section + ellipsoids_section (bool): If the current section is the ellipsoids section + """ + + if any(header in line for header in ["xlo", "xhi", "ylo", "yhi", "zlo", "zhi"]): + sections.bounds = True + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + elif "Masses" in line: + sections.bounds = False + sections.masses = True + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + elif "Atoms" in line: + sections.bounds = False + sections.masses = False + sections.atoms = True + sections.velocities = False + sections.ellipsoids = False + elif "Velocities" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = True + sections.ellipsoids = False + elif "Ellipsoids" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = True + elif "Bonds" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + + +def modify_datafile(datafile_path: str, conversion_factors: ConversionFactors): + """Modifies the file by header to use real units. + + Args: + datafile_path (str): The path to the file to modify + """ + lines_changed = 0 + current_section = Sections(False, False, False, False, False) + + with open(datafile_path, "r", encoding="UTF-8") as file: + lines = file.readlines() + if conversion_factors.inverted: + lines[0] = ( + "LAMMPS data file in LJ units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + else: + lines[0] = ( + "LAMMPS data file in real units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + + for i, line in enumerate(lines): + check_datafile_header(line, current_section) # check for headers + + elements = line.split() + if ( + not elements + or elements[0] == "#" + or any( + header in line + for header in ["Masses", "Atoms", "Velocities", "Ellipsoids", "Bonds"] + ) + ): + continue + + # modify the line based on the current section it is in + if current_section.bounds: + elements[0:2] = [ + str(int(float(x) * conversion_factors.length_conv_factor)) + for x in elements[0:2] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + if current_section.masses: + elements[1] = str( + round(float(elements[1]) * conversion_factors.mass_conv_factor, 4) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.atoms: + elements[2:5] = [ + str(float(x) * conversion_factors.length_conv_factor) + for x in elements[2:5] + ] + elements[7] = str( + float(elements[7]) * conversion_factors.density_conv_factor + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.velocities: + elements[1:4] = [ + str(float(x) * conversion_factors.vel_conv_factor) + for x in elements[1:4] + ] + elements[4:7] = [ + str(float(x) * conversion_factors.angular_mom_conv_factor) + for x in elements[4:7] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.ellipsoids: + elements[1:4] = [ + str(float(x) * conversion_factors.length_conv_factor) + for x in elements[1:4] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + if conversion_factors.inverted: + new_datafile_path = datafile_path + "_lj" + else: + new_datafile_path = datafile_path + "_real" + + with open(new_datafile_path, "w", encoding="UTF-8") as file: + file.writelines(lines) + if lines_changed == 0: + print( + "Warning: No lines changed in data file. Ensure correct usage: python lj2real.py [-i]" + ) + else: + print(f"Data file lines changed: {lines_changed}") + + return new_datafile_path + + +def modify_inputfile(inputfile_path: str, conversion_factors: ConversionFactors): + """Modifies the input file line by line to use real units. + + Args: + inputfile_path (str): The path to the input file to modify + """ + + lines_changed = 0 + oxdna2_flag, oxrna2_flag = False, False + + with open(inputfile_path, "r", encoding="UTF-8") as file: + lines = file.readlines() + + for i, line in enumerate(lines): + if "oxdna2" in line and not oxdna2_flag: + oxdna2_flag = True + print("Note: oxdna2 found in input file. Using oxdna2 conversion factors.") + if "oxrna2" in line and not oxrna2_flag: + oxrna2_flag = True + print("Note: oxrna2 found in input file. Using oxrna2 conversion factors.") + if oxdna2_flag and oxrna2_flag: + print( + "Warning: Both oxdna2 and oxrna2 found in input file. Output will likely be incorrect." + ) + + if "variable T" in line: + old_value = line.split()[3] + + new_value = str( + round(float(old_value) * conversion_factors.temp_conv_factor, 1) + ) + lines[i] = line.replace(old_value, new_value) + lines_changed += 1 + + elif "units" in line: + if conversion_factors.inverted: + lines[i] = "units lj\n" + else: + lines[i] = "units real\n" + lines_changed += 1 + + elif "atom_modify" in line: + elements = line.split() + elements[3] = str( + round(float(elements[3]) * conversion_factors.length_conv_factor, 3) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "neighbor" in line: + elements = line.split() + elements[1] = str( + round(float(elements[1]) * conversion_factors.length_conv_factor, 3) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "read_data" in line: + elements = line.split() + if conversion_factors.inverted: + elements[1] = elements[1] + "_lj" + else: + elements[1] = ( + elements[1] + "_real" + ) # naming convention of datafile after conversion + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "mass" in line: + elements = line.split() + elements[4] = str( + round(float(elements[4]) * conversion_factors.mass_conv_factor, 4) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "bond_coeff" in line or "pair_coeff" in line: + if ".lj" in line or ".real" in line: + if conversion_factors.inverted: + line = line.replace(".real", ".lj") + else: + line = line.replace(".lj", ".real") + lines[i] = line + lines_changed += 1 + + if "stk" in line and "xstk" not in line and "coaxstk" not in line: + elements = line.split() + elements[6] = str( # convert xi + round( + float(elements[6]) * conversion_factors.energy_conv_factor, + 14, + ) + ) + elements[7] = str( # convert kappa + round(float(elements[7]) * conversion_factors.kT_conv_factor, 9) + ) + lines[i] = " ".join(elements) + "\n" + + else: + elements = line.split() + + if "bond_coeff" in line: + if oxdna2_flag: + elements[2:] = conversion_factors.oxdna2_fene_string.split() + elif oxrna2_flag: + elements[2:] = conversion_factors.oxrna2_fene_string.split() + else: + elements[2:] = conversion_factors.oxdna_fene_string.split() + + elif "excv" in line: + if oxdna2_flag: + elements[4:] = conversion_factors.oxdna2_excv_string.split() + elif oxrna2_flag: + elements[4:] = conversion_factors.oxrna2_excv_string.split() + else: + elements[4:] = conversion_factors.oxdna_excv_string.split() + + elif "stk" in line: + + if "coaxstk" in line: + if oxdna2_flag: + elements[4:] = ( + conversion_factors.oxdna2_coaxstk_string.split() + ) + elif oxrna2_flag: + elements[4:] = ( + conversion_factors.oxrna2_coaxstk_string.split() + ) + else: + elements[4:] = ( + conversion_factors.oxdna_coaxstk_string.split() + ) + + elif "xstk" in line: + if oxdna2_flag: + elements[4:] = conversion_factors.oxdna2_xstk_string.split() + elif oxrna2_flag: + elements[4:] = conversion_factors.oxrna2_xstk_string.split() + else: + elements[4:] = conversion_factors.oxdna_xstk_string.split() + + else: # stk + elements[6] = str( # convert xi + round( + float(elements[6]) + * conversion_factors.energy_conv_factor, + 14, + ) + ) + elements[7] = str( # convert kappa + round( + float(elements[7]) * conversion_factors.kT_conv_factor, + 9, + ) + ) + if oxdna2_flag: + elements[8:] = conversion_factors.oxdna2_stk_string.split() + elif oxrna2_flag: + elements[8:] = conversion_factors.oxrna2_stk_string.split() + else: + elements[8:] = conversion_factors.oxdna_stk_string.split() + + elif "hbond" in line: + if elements[1] == "*" and elements[2] == "*": + if oxdna2_flag: + elements[5:] = ( + conversion_factors.oxdna2_hbond_string.split() + ) + elif oxrna2_flag: + elements[5:] = ( + conversion_factors.oxrna2_hbond_string.split() + ) + else: + elements[5:] = conversion_factors.oxdna_hbond_string.split() + else: + if oxdna2_flag: + elements[5:] = ( + conversion_factors.oxdna2_hbond_1_4_2_3_string.split() + ) + elif oxrna2_flag: + elements[5:] = ( + conversion_factors.oxrna2_hbond_1_4_2_3_3_4_string.split() + ) + else: + elements[5:] = ( + conversion_factors.oxdna_hbond_1_4_2_3_string.split() + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "langevin" in line: + elements = line.split() + elements[6] = str( + round(float(elements[6]) * conversion_factors.time_conv_factor, 2) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "timestep" in line: + elements = line.split() + elements[1] = str( + round(float(elements[1]) * conversion_factors.time_conv_factor, 5) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "comm_modify" in line: + elements = line.split() + elements[2] = str( + round(float(elements[2]) * conversion_factors.length_conv_factor, 1) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + else: + continue + + if conversion_factors.inverted: + new_inputfile_path = inputfile_path + "_lj" + else: + new_inputfile_path = inputfile_path + "_real" + + with open(new_inputfile_path, "w", encoding="UTF-8") as file: + if conversion_factors.inverted: + file.write( + "# LAMMPS input file in LJ units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + else: + file.write( + "# LAMMPS input file in real units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + file.writelines(lines) + if lines_changed == 0: + print( + "Warning: No lines changed in input file. Ensure correct usage: python lj2real.py [-i]" + ) + else: + print(f"Input file lines changed: {lines_changed}") + + return new_inputfile_path + + +def main(): + """Main function""" + + print( + "\nLAMMPS data and input file conversion to real units via oxdna convert_data.py\n" + "Note: This script assumes a input and data file structure similar to those found in examples/PACKAGES/cgdna/examples/.\n" + "Ensure output is checked for correctness." + ) + + if len(sys.argv) > 2: + datafile_path = sys.argv[1] + inputfile_path = sys.argv[2] + invert = False + if len(sys.argv) > 3: + if sys.argv[3] == "-i": + invert = True + print("Performing real -> LJ conversion.") + else: + print( + "Invalid flag. Usage: python lj2real.py [-i]" + ) + sys.exit(1) + + if invert: + conversion_factors = ConversionFactors(invert=True) + print( + "\nUsing conversion factors (real T, m, l, t, v, ρ -> LJ T*, m*, l*, t*, v*, ρ*):" + ) + + else: + conversion_factors = ConversionFactors(invert=False) + print( + "\nUsing conversion factors (LJ T*, m*, l*, t*, v*, ρ* -> real T, m, l, t, v, ρ):" + ) + + else: + print("\nUsage: python lj2real.py [-i]") + print("\t[-i] flag is optional and is used to convert real -> LJ units.\n") + sys.exit(1) + + conversion_factors_string = ( + f"Temperature T\t≈ {round(conversion_factors.temp_conv_factor, 6)} T* (K)\n" + f"Energy ε\t≈ {round(conversion_factors.energy_conv_factor, 6)} ε* (kcal/mol)\n" + f"Mass m\t\t≈ {round(conversion_factors.mass_conv_factor, 6)} m* (g/mol)\n" + f"Length l\t≈ {round(conversion_factors.length_conv_factor, 6)} l* (Å)\n" + f"Time t\t\t≈ {round(conversion_factors.time_conv_factor, 6)} t* (fs)\n" + f"Velocity v\t≈ {round(conversion_factors.vel_conv_factor, 6)} v* (Å/fs)\n" + f"AngMom l\t≈ {round(conversion_factors.angular_mom_conv_factor, 6)} (g/mol Å^2/fs)\n" + f"Density ρ\t≈ {round(conversion_factors.density_conv_factor, 6)} ρ* (g/cm^3)\n" + f"Calculated using Sengar, Ouldridge, Henrich, Rovigatti, & Šulc. Front Mol Biosci 8 (2021). & https://docs.lammps.org/units.html.\n" + f"See examples/PACKAGES/cgdna/util/lj2real.py for exact conversion factors.\n" + ) + print(conversion_factors_string) + + print("Current directory: ", os.getcwd()) + + try: + new_datafile_path = modify_datafile(datafile_path, conversion_factors) + print(f"New data file: {new_datafile_path}") + except Exception as e: + print(f"Error modifying data file: {e}") + + try: + new_inputfile_path = modify_inputfile(inputfile_path, conversion_factors) + print(f"New input file: {new_inputfile_path}\n") + except Exception as e: + print(f"Error modifying input file: {e}") + + +if __name__ == "__main__": + main() diff --git a/potentials/oxdna.lj b/potentials/oxdna.lj new file mode 100644 index 0000000000..e737d68e15 --- /dev/null +++ b/potentials/oxdna.lj @@ -0,0 +1,10 @@ +# DATE: 2024-04-21 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Ouldridge, Louis, and Doye, J Chem Phys, 134, 8 (2011) +# +* fene 2.0 0.25 0.7525 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/potentials/oxdna.real b/potentials/oxdna.real new file mode 100644 index 0000000000..d687cbe1f4 --- /dev/null +++ b/potentials/oxdna.real @@ -0,0 +1,10 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.409795 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +1 4 hbond 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +2 3 hbond 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +* * xstk 3.902852174 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/potentials/oxdna2.lj b/potentials/oxdna2.lj new file mode 100644 index 0000000000..15c82f52c6 --- /dev/null +++ b/potentials/oxdna2.lj @@ -0,0 +1,11 @@ +# DATE: 2024-04-21 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Snodin, Randisi, Mosayebi, Šulc et. al., J Chem Phys, 142, 23 (2015) +# +* fene 2.0 0.25 0.7564 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +* * dh 0.815 diff --git a/potentials/oxdna2.real b/potentials/oxdna2.real new file mode 100644 index 0000000000..fa42412f2b --- /dev/null +++ b/potentials/oxdna2.real @@ -0,0 +1,11 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.4430152 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +1 4 hbond 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +2 3 hbond 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +* * xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 40.0 3.116592653589793 +* * dh 0.815 diff --git a/potentials/oxrna2.lj b/potentials/oxrna2.lj new file mode 100644 index 0000000000..f4e7c59dbb --- /dev/null +++ b/potentials/oxrna2.lj @@ -0,0 +1,12 @@ +# DATE: 2024-04-19 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Šulc, Romano, Ouldridge, Rovigatti, Doye, Louis, J Chem Phys, 140, 23 (2014) +# +* fene 2.0 0.25 0.761070781051 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +3 4 hbond 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +* * coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +* * dh 1.02455 diff --git a/potentials/oxrna2.real b/potentials/oxrna2.real new file mode 100644 index 0000000000..10a8d8a8b5 --- /dev/null +++ b/potentials/oxrna2.real @@ -0,0 +1,12 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.482800913 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +3 4 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +* * coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +* * dh 1.02455 diff --git a/src/CG-DNA/atom_vec_oxdna.cpp b/src/CG-DNA/atom_vec_oxdna.cpp index d7aa7a3d01..38f78f94bf 100644 --- a/src/CG-DNA/atom_vec_oxdna.cpp +++ b/src/CG-DNA/atom_vec_oxdna.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "atom_vec_oxdna.h" +#include "constants_oxdna.h" #include "atom.h" #include "error.h" @@ -45,6 +46,9 @@ AtomVecOxdna::AtomVecOxdna(LAMMPS *lmp) : AtomVec(lmp) if (!force->newton_bond) error->warning(FLERR, "Write_data command requires newton on to preserve 3'->5' bond polarity"); + + // initialize oxDNA units + ConstantsOxdna constants(lmp); } /* ---------------------------------------------------------------------- diff --git a/src/CG-DNA/bond_oxdna2_fene.cpp b/src/CG-DNA/bond_oxdna2_fene.cpp index ace0742963..73ad827d72 100644 --- a/src/CG-DNA/bond_oxdna2_fene.cpp +++ b/src/CG-DNA/bond_oxdna2_fene.cpp @@ -15,6 +15,7 @@ ------------------------------------------------------------------------- */ #include "bond_oxdna2_fene.h" +#include "constants_oxdna.h" using namespace LAMMPS_NS; @@ -24,8 +25,8 @@ using namespace LAMMPS_NS; void BondOxdna2Fene::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double r[3]) const { - constexpr double d_cs_x = -0.34; - constexpr double d_cs_y = +0.3408; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); r[0] = d_cs_x * e1[0] + d_cs_y * e2[0]; r[1] = d_cs_x * e1[1] + d_cs_y * e2[1]; diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 780b71e44c..39444a738a 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -18,10 +18,12 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "memory.h" #include "neighbor.h" +#include "potential_file_reader.h" #include "update.h" #include "math_extra.h" @@ -49,7 +51,7 @@ BondOxdnaFene::~BondOxdnaFene() void BondOxdnaFene::compute_interaction_sites(double e1[3], double /*e2*/[3], double /*e3*/[3], double r[3]) const { - constexpr double d_cs = -0.4; + double d_cs = ConstantsOxdna::get_d_cs(); r[0] = d_cs * e1[0]; r[1] = d_cs * e1[1]; @@ -295,15 +297,49 @@ void BondOxdnaFene::allocate() void BondOxdnaFene::coeff(int narg, char **arg) { - if (narg != 4) error->all(FLERR, "Incorrect args for bond coefficients in oxdna/fene"); + if (narg != 2 && narg != 4) error->all(FLERR, "Incorrect args for bond coefficients in oxdna/fene"); if (!allocated) allocate(); int ilo, ihi; utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR, arg[1], false, lmp); - double Delta_one = utils::numeric(FLERR, arg[2], false, lmp); - double r0_one = utils::numeric(FLERR, arg[3], false, lmp); + double k_one; + double Delta_one; + double r0_one; + + if (narg == 4) { + k_one = utils::numeric(FLERR, arg[1], false, lmp); + Delta_one = utils::numeric(FLERR, arg[2], false, lmp); + r0_one = utils::numeric(FLERR, arg[3], false, lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[1], "oxdna potential", " (fene)"); + char * line; + std::string iloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && potential_name == "fene") { + k_one = values.next_double(); + Delta_one = values.next_double(); + r0_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || potential_name != "fene") error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", arg[1], arg[0]); + } + + MPI_Bcast(&k_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&Delta_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0_one, 1, MPI_DOUBLE, 0, world); + } int count = 0; diff --git a/src/CG-DNA/bond_oxrna2_fene.cpp b/src/CG-DNA/bond_oxrna2_fene.cpp index 5d28f744a8..4faa95ef6f 100644 --- a/src/CG-DNA/bond_oxrna2_fene.cpp +++ b/src/CG-DNA/bond_oxrna2_fene.cpp @@ -16,6 +16,8 @@ #include "bond_oxrna2_fene.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -25,8 +27,8 @@ using namespace LAMMPS_NS; void BondOxrna2Fene::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double r[3]) const { - constexpr double d_cs_x = -0.4; - constexpr double d_cs_z = +0.2; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); r[0] = d_cs_x * e1[0] + d_cs_z * e3[0]; r[1] = d_cs_x * e1[1] + d_cs_z * e3[1]; diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp new file mode 100644 index 0000000000..f3623f4dab --- /dev/null +++ b/src/CG-DNA/constants_oxdna.cpp @@ -0,0 +1,69 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: Oliver Henrich (University of Strathclyde, Glasgow) + Kierran Falloon (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include "constants_oxdna.h" + +namespace LAMMPS_NS { + +ConstantsOxdna::ConstantsOxdna(class LAMMPS *lmp) : Pointers(lmp) +{ + // set oxDNA units + units = update->unit_style; + real_flag = utils::strmatch(units.c_str(), "^real"); + if (real_flag) set_real_units(); +} + +// default to lj units +// oxDNA 1 parameters +double ConstantsOxdna::d_cs = -0.4; +double ConstantsOxdna::d_cst = +0.34; +double ConstantsOxdna::d_chb = +0.4; +double ConstantsOxdna::d_cb = +0.4; +// oxDNA 2 parameters +double ConstantsOxdna::d_cs_x = -0.34; +double ConstantsOxdna::d_cs_y = +0.3408; +double ConstantsOxdna::lambda_dh_one_prefactor = +0.3616455075438555; // = C1 +double ConstantsOxdna::qeff_dh_pf_one_prefactor = +0.08173808693529228; // = C2 +// oxRNA 2 parameters +double ConstantsOxdna::d_cs_z = +0.2; +double ConstantsOxdna::d_cst_x_3p = +0.4; +double ConstantsOxdna::d_cst_y_3p = +0.1; +double ConstantsOxdna::d_cst_x_5p = +0.124906078525; +double ConstantsOxdna::d_cst_y_5p = -0.00866274917473; + +void ConstantsOxdna::set_real_units() +{ + // oxDNA 1 parameters in real units + d_cs = -3.4072; + d_cst = +2.89612; + d_chb = +3.4072; + d_cb = +3.4072; + // oxDNA 2 parameters in real units + d_cs_x = -2.89612; + d_cs_y = +2.9029344; + lambda_dh_one_prefactor = +0.05624154892; // = C1 * 8.518 * sqrt(k_B/4.142e-20) + qeff_dh_pf_one_prefactor = +4.15079634587587; // = C2 * 5.961689060210325 * 8.518 + // oxRNA 2 parameters in real units + // d_cs_x = -3.4072 = d_cs for RNA + d_cs_z = +1.7036; + d_cst_x_3p = +3.4072, + d_cst_y_3p = +0.8518; + d_cst_x_5p = +1.063949977, + d_cst_y_5p = -0.07378929747; +}; + +} // namespace LAMMPS_NS diff --git a/src/CG-DNA/constants_oxdna.h b/src/CG-DNA/constants_oxdna.h new file mode 100644 index 0000000000..69defbc0ea --- /dev/null +++ b/src/CG-DNA/constants_oxdna.h @@ -0,0 +1,65 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef CONSTANTS_OXDNA_H +#define CONSTANTS_OXDNA_H + +#include "update.h" + +namespace LAMMPS_NS { + +class ConstantsOxdna : protected Pointers { + public: + ConstantsOxdna(class LAMMPS *lmp); + virtual ~ConstantsOxdna(){}; + + // oxDNA 1 getters + static double get_d_cs() { return d_cs; } + static double get_d_cst() { return d_cst; } + static double get_d_chb() { return d_chb; } + static double get_d_cb() { return d_cb; } + + // oxDNA 2 getters + static double get_d_cs_x() { return d_cs_x; } + static double get_d_cs_y() { return d_cs_y; } + static double get_lambda_dh_one_prefactor() { return lambda_dh_one_prefactor; } + static double get_qeff_dh_pf_one_prefactor() { return qeff_dh_pf_one_prefactor; } + + // oxRNA 2 getters + static double get_d_cs_z() { return d_cs_z; } + static double get_d_cst_x_3p() { return d_cst_x_3p; } + static double get_d_cst_y_3p() { return d_cst_y_3p; } + static double get_d_cst_x_5p() { return d_cst_x_5p; } + static double get_d_cst_y_5p() { return d_cst_y_5p; } + + private: + std::string units; + bool real_flag; + void set_real_units(); + + // oxDNA 1 parameters + static double d_cs, d_cst, d_chb, d_cb; + + // oxDNA 2 parameters + static double d_cs_x, d_cs_y; + static double lambda_dh_one_prefactor, qeff_dh_pf_one_prefactor; + + // oxRNA 2 parameters + static double d_cs_z; + static double d_cst_x_3p, d_cst_y_3p; + static double d_cst_x_5p, d_cst_y_5p; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index b2666c2f0f..bf8c8e545a 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -113,7 +115,8 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) double cosphi3; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -557,7 +560,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) { int count; - if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk"); + if (narg != 3 && narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -584,30 +587,103 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) double AA_cxst1_one, BB_cxst1_one; - k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 21) { + k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - AA_cxst1_one = utils::numeric(FLERR,arg[19],false,lmp); - BB_cxst1_one = utils::numeric(FLERR,arg[20],false,lmp); + AA_cxst1_one = utils::numeric(FLERR,arg[19],false,lmp); + BB_cxst1_one = utils::numeric(FLERR,arg[20],false,lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (coaxstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "coaxstk") { + k_cxst_one = values.next_double(); + cut_cxst_0_one = values.next_double(); + cut_cxst_c_one = values.next_double(); + cut_cxst_lo_one = values.next_double(); + cut_cxst_hi_one = values.next_double(); + + a_cxst1_one = values.next_double(); + theta_cxst1_0_one = values.next_double(); + dtheta_cxst1_ast_one = values.next_double(); + + a_cxst4_one = values.next_double(); + theta_cxst4_0_one = values.next_double(); + dtheta_cxst4_ast_one = values.next_double(); + + a_cxst5_one = values.next_double(); + theta_cxst5_0_one = values.next_double(); + dtheta_cxst5_ast_one = values.next_double(); + + a_cxst6_one = values.next_double(); + theta_cxst6_0_one = values.next_double(); + dtheta_cxst6_ast_one = values.next_double(); + + AA_cxst1_one = values.next_double(); + BB_cxst1_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst5_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&AA_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&BB_cxst1_one, 1, MPI_DOUBLE, 0, world); + } b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/ (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) - diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index d60342e5e2..7f38c4b96f 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -19,11 +19,13 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -66,7 +68,8 @@ PairOxdna2Dh::~PairOxdna2Dh() void PairOxdna2Dh::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double r[3]) { - double d_cs_x=-0.34, d_cs_y=+0.3408; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); r[0] = d_cs_x*e1[0] + d_cs_y*e2[0]; r[1] = d_cs_x*e1[1] + d_cs_y*e2[1]; @@ -303,7 +306,30 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); + + if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file + if (comm->me == 0) { // read value from potential file + PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); + char * line; + std::string iloc, jloc, potential_name; + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "dh") { + qeff_dh_one = values.next_double(); + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "dh") error->one(FLERR, "No corresponding dh potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + } + MPI_Bcast(&qeff_dh_one, 1, MPI_DOUBLE, 0, world); + } else qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); // else, it is effective charge double lambda_dh_one, kappa_dh_one, qeff_dh_pf_one; double b_dh_one, cut_dh_ast_one, cut_dh_c_one; @@ -315,7 +341,8 @@ void PairOxdna2Dh::coeff(int narg, char **arg) The numerical factor is the Debye length in s.u. lambda(T = 300 K = 0.1) = sqrt(eps_0 * eps_r * k_B * T/(2 * N_A * e^2 * 1000 mol/m^3)) - * 1/oxDNA_energy_unit + * 1/oxDNA_length_unit for LJ units, or; + * [(8.518 * sqrt(k_B / 4.142e-20))/oxDNA_length_unit] for real units (see B. Snodin et al., J. Chem. Phys. 142, 234901 (2015).) We use @@ -328,7 +355,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) oxDNA_length_unit = 8.518e-10 m */ - lambda_dh_one = 0.3616455075438555*sqrt(T/0.1/rhos_dh_one); + lambda_dh_one = ConstantsOxdna::get_lambda_dh_one_prefactor()*sqrt(T/0.1/rhos_dh_one); kappa_dh_one = 1.0/lambda_dh_one; // prefactor in DH interaction containing qeff^2 @@ -337,14 +364,15 @@ void PairOxdna2Dh::coeff(int narg, char **arg) NOTE: The numerical factor is qeff_dh_pf = e^2/(4 * pi * eps_0 * eps_r) - * 1/(oxDNA_energy_unit * oxDNA_length_unit) + * 1/(oxDNA_energy_unit * oxDNA_length_unit) for LJ units, or; + * [(~5.96169* 8.518)/(oxDNA_energy_unit * oxDNA_length_unit)] for real units (see B. Snodin et al., J. Chem. Phys. 142, 234901 (2015).) In addition to the above units we use oxDNA_energy_unit = 4.142e-20 J */ - qeff_dh_pf_one = 0.08173808693529228*qeff_dh_one*qeff_dh_one; + qeff_dh_pf_one = ConstantsOxdna::get_qeff_dh_pf_one_prefactor()*qeff_dh_one*qeff_dh_one; // smoothing parameters - determined through continuity and differentiability diff --git a/src/CG-DNA/pair_oxdna2_excv.cpp b/src/CG-DNA/pair_oxdna2_excv.cpp index f0f9ca904e..2b047dae8e 100644 --- a/src/CG-DNA/pair_oxdna2_excv.cpp +++ b/src/CG-DNA/pair_oxdna2_excv.cpp @@ -14,6 +14,7 @@ Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ +#include "constants_oxdna.h" #include "pair_oxdna2_excv.h" using namespace LAMMPS_NS; @@ -24,7 +25,9 @@ using namespace LAMMPS_NS; void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double rs[3], double rb[3]) { - double d_cs_x = -0.34, d_cs_y = +0.3408, d_cb = +0.4; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs_x * e1[0] + d_cs_y * e2[0]; rs[1] = d_cs_x * e1[1] + d_cs_y * e2[1]; diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 1fb0ad9b00..3b955a7db4 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -124,7 +126,8 @@ void PairOxdnaCoaxstk::compute(int eflag, int vflag) double dcdrax,dcdray,dcdraz; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -691,7 +694,7 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) { int count; - if (narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk"); + if (narg != 3 && narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -719,32 +722,109 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) double a_cxst3p_one, cosphi_cxst3p_ast_one, b_cxst3p_one, cosphi_cxst3p_c_one; double a_cxst4p_one, cosphi_cxst4p_ast_one, b_cxst4p_one, cosphi_cxst4p_c_one; - k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 23) { + k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_cxst3p_one = utils::numeric(FLERR,arg[19],false,lmp); - cosphi_cxst3p_ast_one = utils::numeric(FLERR,arg[20],false,lmp); - a_cxst4p_one = utils::numeric(FLERR,arg[21],false,lmp); - cosphi_cxst4p_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + a_cxst3p_one = utils::numeric(FLERR,arg[19],false,lmp); + cosphi_cxst3p_ast_one = utils::numeric(FLERR,arg[20],false,lmp); + a_cxst4p_one = utils::numeric(FLERR,arg[21],false,lmp); + cosphi_cxst4p_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (coaxstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "coaxstk") { + k_cxst_one = values.next_double(); + cut_cxst_0_one = values.next_double(); + cut_cxst_c_one = values.next_double(); + cut_cxst_lo_one = values.next_double(); + cut_cxst_hi_one = values.next_double(); + + a_cxst1_one = values.next_double(); + theta_cxst1_0_one = values.next_double(); + dtheta_cxst1_ast_one = values.next_double(); + + a_cxst4_one = values.next_double(); + theta_cxst4_0_one = values.next_double(); + dtheta_cxst4_ast_one = values.next_double(); + + a_cxst5_one = values.next_double(); + theta_cxst5_0_one = values.next_double(); + dtheta_cxst5_ast_one = values.next_double(); + + a_cxst6_one = values.next_double(); + theta_cxst6_0_one = values.next_double(); + dtheta_cxst6_ast_one = values.next_double(); + + a_cxst3p_one = values.next_double(); + cosphi_cxst3p_ast_one = values.next_double(); + a_cxst4p_one = values.next_double(); + cosphi_cxst4p_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst5_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst3p_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_cxst3p_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_cxst4p_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_cxst4p_ast_one, 1, MPI_DOUBLE, 0, world); + } b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/ (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) - diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 60df42404d..3a98712818 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -20,12 +20,14 @@ #include "atom.h" #include "atom_vec_ellipsoid.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -97,7 +99,8 @@ PairOxdnaExcv::~PairOxdnaExcv() void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], double /*e3*/[3], double rs[3], double rb[3]) { - double d_cs=-0.4, d_cb=+0.4; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs*e1[0]; rs[1] = d_cs*e1[1]; @@ -500,7 +503,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) { int count; - if (narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/excv"); + if (narg != 3 && narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/excv"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -518,12 +521,73 @@ void PairOxdnaExcv::coeff(int narg, char **arg) double epsilon_bb_one, sigma_bb_one; double cut_bb_ast_one, cut_bb_c_one, b_bb_one; - // Excluded volume interaction - // LJ parameters - epsilon_ss_one = utils::numeric(FLERR,arg[2],false,lmp); - sigma_ss_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_ss_ast_one = utils::numeric(FLERR,arg[4],false,lmp); + if (narg == 11) { + // Excluded volume interaction + // LJ parameters + epsilon_ss_one = utils::numeric(FLERR,arg[2],false,lmp); + sigma_ss_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_ss_ast_one = utils::numeric(FLERR,arg[4],false,lmp); + // LJ parameters + epsilon_sb_one = utils::numeric(FLERR,arg[5],false,lmp); + sigma_sb_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_sb_ast_one = utils::numeric(FLERR,arg[7],false,lmp); + + // LJ parameters + epsilon_bb_one = utils::numeric(FLERR,arg[8],false,lmp); + sigma_bb_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_bb_ast_one = utils::numeric(FLERR,arg[10],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (excv)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "excv") { + // Excluded volume interaction + // LJ parameters + epsilon_ss_one = values.next_double(); + sigma_ss_one = values.next_double(); + cut_ss_ast_one = values.next_double(); + + // LJ parameters + epsilon_sb_one = values.next_double(); + sigma_sb_one = values.next_double(); + cut_sb_ast_one = values.next_double(); + + // LJ parameters + epsilon_bb_one = values.next_double(); + sigma_bb_one = values.next_double(); + cut_bb_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "excv") error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&epsilon_ss_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_ss_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_ss_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&epsilon_sb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_sb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_sb_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&epsilon_bb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_bb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_bb_ast_one, 1, MPI_DOUBLE, 0, world); + } + // smoothing - determined through continuity and differentiability b_ss_one = 4.0/sigma_ss_one *(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13)) @@ -550,11 +614,6 @@ void PairOxdnaExcv::coeff(int narg, char **arg) count = 0; - // LJ parameters - epsilon_sb_one = utils::numeric(FLERR,arg[5],false,lmp); - sigma_sb_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_sb_ast_one = utils::numeric(FLERR,arg[7],false,lmp); - // smoothing - determined through continuity and differentiability b_sb_one = 4.0/sigma_sb_one *(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13)) @@ -581,11 +640,6 @@ void PairOxdnaExcv::coeff(int narg, char **arg) count = 0; - // LJ parameters - epsilon_bb_one = utils::numeric(FLERR,arg[8],false,lmp); - sigma_bb_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_bb_ast_one = utils::numeric(FLERR,arg[10],false,lmp); - // smoothing - determined through continuity and differentiability b_bb_one = 4.0/sigma_bb_one *(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13)) diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 2beadc2503..4763f7412d 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -19,12 +19,14 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -145,7 +147,7 @@ void PairOxdnaHbond::compute(int eflag, int vflag) double theta8,t8dir[3],cost8; // distance COM-hbonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; // Cartesian unit vectors in lab frame @@ -634,7 +636,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) { int count; - if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); + if (narg != 4 && narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi,imod4,jmod4; @@ -671,36 +673,123 @@ void PairOxdnaHbond::coeff(int narg, char **arg) if (strcmp(arg[2],"seqav") == 0) seqdepflag = 0; if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; - epsilon_hb_one = utils::numeric(FLERR,arg[3],false,lmp); - a_hb_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_hb_0_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_hb_c_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_hb_lo_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_hb_hi_one = utils::numeric(FLERR,arg[8],false,lmp); + if (narg == 27) { + epsilon_hb_one = utils::numeric(FLERR,arg[3],false,lmp); + a_hb_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_hb_0_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_hb_c_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_hb_lo_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_hb_hi_one = utils::numeric(FLERR,arg[8],false,lmp); - a_hb1_one = utils::numeric(FLERR,arg[9],false,lmp); - theta_hb1_0_one = utils::numeric(FLERR,arg[10],false,lmp); - dtheta_hb1_ast_one = utils::numeric(FLERR,arg[11],false,lmp); + a_hb1_one = utils::numeric(FLERR,arg[9],false,lmp); + theta_hb1_0_one = utils::numeric(FLERR,arg[10],false,lmp); + dtheta_hb1_ast_one = utils::numeric(FLERR,arg[11],false,lmp); - a_hb2_one = utils::numeric(FLERR,arg[12],false,lmp); - theta_hb2_0_one = utils::numeric(FLERR,arg[13],false,lmp); - dtheta_hb2_ast_one = utils::numeric(FLERR,arg[14],false,lmp); + a_hb2_one = utils::numeric(FLERR,arg[12],false,lmp); + theta_hb2_0_one = utils::numeric(FLERR,arg[13],false,lmp); + dtheta_hb2_ast_one = utils::numeric(FLERR,arg[14],false,lmp); - a_hb3_one = utils::numeric(FLERR,arg[15],false,lmp); - theta_hb3_0_one = utils::numeric(FLERR,arg[16],false,lmp); - dtheta_hb3_ast_one = utils::numeric(FLERR,arg[17],false,lmp); + a_hb3_one = utils::numeric(FLERR,arg[15],false,lmp); + theta_hb3_0_one = utils::numeric(FLERR,arg[16],false,lmp); + dtheta_hb3_ast_one = utils::numeric(FLERR,arg[17],false,lmp); - a_hb4_one = utils::numeric(FLERR,arg[18],false,lmp); - theta_hb4_0_one = utils::numeric(FLERR,arg[19],false,lmp); - dtheta_hb4_ast_one = utils::numeric(FLERR,arg[20],false,lmp); + a_hb4_one = utils::numeric(FLERR,arg[18],false,lmp); + theta_hb4_0_one = utils::numeric(FLERR,arg[19],false,lmp); + dtheta_hb4_ast_one = utils::numeric(FLERR,arg[20],false,lmp); - a_hb7_one = utils::numeric(FLERR,arg[21],false,lmp); - theta_hb7_0_one = utils::numeric(FLERR,arg[22],false,lmp); - dtheta_hb7_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + a_hb7_one = utils::numeric(FLERR,arg[21],false,lmp); + theta_hb7_0_one = utils::numeric(FLERR,arg[22],false,lmp); + dtheta_hb7_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + + a_hb8_one = utils::numeric(FLERR,arg[24],false,lmp); + theta_hb8_0_one = utils::numeric(FLERR,arg[25],false,lmp); + dtheta_hb8_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[3], "oxdna potential", " (hbond)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "hbond") { + + epsilon_hb_one = values.next_double(); + a_hb_one = values.next_double(); + cut_hb_0_one = values.next_double(); + cut_hb_c_one = values.next_double(); + cut_hb_lo_one = values.next_double(); + cut_hb_hi_one = values.next_double(); + + a_hb1_one = values.next_double(); + theta_hb1_0_one = values.next_double(); + dtheta_hb1_ast_one = values.next_double(); + + a_hb2_one = values.next_double(); + theta_hb2_0_one = values.next_double(); + dtheta_hb2_ast_one = values.next_double(); + + a_hb3_one = values.next_double(); + theta_hb3_0_one = values.next_double(); + dtheta_hb3_ast_one = values.next_double(); + + a_hb4_one = values.next_double(); + theta_hb4_0_one = values.next_double(); + dtheta_hb4_ast_one = values.next_double(); + + a_hb7_one = values.next_double(); + theta_hb7_0_one = values.next_double(); + dtheta_hb7_ast_one = values.next_double(); + + a_hb8_one = values.next_double(); + theta_hb8_0_one = values.next_double(); + dtheta_hb8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "hbond") error->one(FLERR, "No corresponding hbond potential found in file {} for pair type {} {}", arg[3], arg[0], arg[1]); + } + + MPI_Bcast(&epsilon_hb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_hb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb8_ast_one, 1, MPI_DOUBLE, 0, world); + } - a_hb8_one = utils::numeric(FLERR,arg[24],false,lmp); - theta_hb8_0_one = utils::numeric(FLERR,arg[25],false,lmp); - dtheta_hb8_ast_one = utils::numeric(FLERR,arg[26],false,lmp); b_hb_lo_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index cf20d527fe..7991288c1e 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" @@ -26,6 +27,7 @@ #include "mf_oxdna.h" #include "neighbor.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -223,7 +225,8 @@ void PairOxdnaStk::compute(int eflag, int vflag) double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -775,7 +778,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) { int count; - if (narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); + if (narg != 7 && narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi,imod4,jmod4; @@ -812,25 +815,89 @@ void PairOxdnaStk::coeff(int narg, char **arg) kappa_st_one = utils::numeric(FLERR,arg[5],false,lmp); epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); - cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); + if (narg == 24) { // values are listed in input + a_st_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); - a_st4_one = utils::numeric(FLERR,arg[11],false,lmp); - theta_st4_0_one = utils::numeric(FLERR,arg[12],false,lmp); - dtheta_st4_ast_one = utils::numeric(FLERR,arg[13],false,lmp); - a_st5_one = utils::numeric(FLERR,arg[14],false,lmp); - theta_st5_0_one = utils::numeric(FLERR,arg[15],false,lmp); - dtheta_st5_ast_one = utils::numeric(FLERR,arg[16],false,lmp); - a_st6_one = utils::numeric(FLERR,arg[17],false,lmp); - theta_st6_0_one = utils::numeric(FLERR,arg[18],false,lmp); - dtheta_st6_ast_one = utils::numeric(FLERR,arg[19],false,lmp); - a_st1_one = utils::numeric(FLERR,arg[20],false,lmp); - cosphi_st1_ast_one = utils::numeric(FLERR,arg[21],false,lmp); - a_st2_one = utils::numeric(FLERR,arg[22],false,lmp); - cosphi_st2_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + a_st4_one = utils::numeric(FLERR,arg[11],false,lmp); + theta_st4_0_one = utils::numeric(FLERR,arg[12],false,lmp); + dtheta_st4_ast_one = utils::numeric(FLERR,arg[13],false,lmp); + a_st5_one = utils::numeric(FLERR,arg[14],false,lmp); + theta_st5_0_one = utils::numeric(FLERR,arg[15],false,lmp); + dtheta_st5_ast_one = utils::numeric(FLERR,arg[16],false,lmp); + a_st6_one = utils::numeric(FLERR,arg[17],false,lmp); + theta_st6_0_one = utils::numeric(FLERR,arg[18],false,lmp); + dtheta_st6_ast_one = utils::numeric(FLERR,arg[19],false,lmp); + a_st1_one = utils::numeric(FLERR,arg[20],false,lmp); + cosphi_st1_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_st2_one = utils::numeric(FLERR,arg[22],false,lmp); + cosphi_st2_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[6], "oxdna potential", " (stk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "stk") { + + a_st_one = values.next_double(); + cut_st_0_one = values.next_double(); + cut_st_c_one = values.next_double(); + cut_st_lo_one = values.next_double(); + cut_st_hi_one = values.next_double(); + + a_st4_one = values.next_double(); + theta_st4_0_one = values.next_double(); + dtheta_st4_ast_one = values.next_double(); + a_st5_one = values.next_double(); + theta_st5_0_one = values.next_double(); + dtheta_st5_ast_one = values.next_double(); + a_st6_one = values.next_double(); + theta_st6_0_one = values.next_double(); + dtheta_st6_ast_one = values.next_double(); + a_st1_one = values.next_double(); + cosphi_st1_ast_one = values.next_double(); + a_st2_one = values.next_double(); + cosphi_st2_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + } + + MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st4_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st5_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st6_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st1_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st2_ast_one, 1, MPI_DOUBLE, 0, world); + } b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index 1eb7caf23a..af80046b50 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -122,7 +124,7 @@ void PairOxdnaXstk::compute(int eflag, int vflag) double theta8,theta8p,t8dir[3],cost8; // distance COM-h-bonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; // Cartesian unit vectors in lab frame @@ -631,7 +633,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) { int count; - if (narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); + if (narg != 3 && narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -662,35 +664,118 @@ void PairOxdnaXstk::coeff(int narg, char **arg) double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; double b_xst8_one, dtheta_xst8_c_one; - k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 25) { + k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_xst4_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_xst4_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_xst4_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_xst4_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_xst4_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_xst4_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_xst7_one = utils::numeric(FLERR,arg[19],false,lmp); - theta_xst7_0_one = utils::numeric(FLERR,arg[20],false,lmp); - dtheta_xst7_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_xst7_one = utils::numeric(FLERR,arg[19],false,lmp); + theta_xst7_0_one = utils::numeric(FLERR,arg[20],false,lmp); + dtheta_xst7_ast_one = utils::numeric(FLERR,arg[21],false,lmp); - a_xst8_one = utils::numeric(FLERR,arg[22],false,lmp); - theta_xst8_0_one = utils::numeric(FLERR,arg[23],false,lmp); - dtheta_xst8_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + a_xst8_one = utils::numeric(FLERR,arg[22],false,lmp); + theta_xst8_0_one = utils::numeric(FLERR,arg[23],false,lmp); + dtheta_xst8_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (xstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "xstk") { + k_xst_one = values.next_double(); + cut_xst_0_one = values.next_double(); + cut_xst_c_one = values.next_double(); + cut_xst_lo_one = values.next_double(); + cut_xst_hi_one = values.next_double(); + + a_xst1_one = values.next_double(); + theta_xst1_0_one = values.next_double(); + dtheta_xst1_ast_one = values.next_double(); + + a_xst2_one = values.next_double(); + theta_xst2_0_one = values.next_double(); + dtheta_xst2_ast_one = values.next_double(); + + a_xst3_one = values.next_double(); + theta_xst3_0_one = values.next_double(); + dtheta_xst3_ast_one = values.next_double(); + + a_xst4_one = values.next_double(); + theta_xst4_0_one = values.next_double(); + dtheta_xst4_ast_one = values.next_double(); + + a_xst7_one = values.next_double(); + theta_xst7_0_one = values.next_double(); + dtheta_xst7_ast_one = values.next_double(); + + a_xst8_one = values.next_double(); + theta_xst8_0_one = values.next_double(); + dtheta_xst8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst8_ast_one, 1, MPI_DOUBLE, 0, world); + } b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ diff --git a/src/CG-DNA/pair_oxrna2_dh.cpp b/src/CG-DNA/pair_oxrna2_dh.cpp index eceda90768..1495e1f2ee 100644 --- a/src/CG-DNA/pair_oxrna2_dh.cpp +++ b/src/CG-DNA/pair_oxrna2_dh.cpp @@ -16,6 +16,8 @@ #include "pair_oxrna2_dh.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -24,7 +26,8 @@ using namespace LAMMPS_NS; void PairOxrna2Dh::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double r[3]) { - double d_cs_x = -0.4, d_cs_z = +0.2; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); r[0] = d_cs_x * e1[0] + d_cs_z * e3[0]; r[1] = d_cs_x * e1[1] + d_cs_z * e3[1]; diff --git a/src/CG-DNA/pair_oxrna2_excv.cpp b/src/CG-DNA/pair_oxrna2_excv.cpp index a49497ef5a..7dda4f9434 100644 --- a/src/CG-DNA/pair_oxrna2_excv.cpp +++ b/src/CG-DNA/pair_oxrna2_excv.cpp @@ -17,6 +17,8 @@ #include "pair_oxrna2_excv.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -25,7 +27,9 @@ using namespace LAMMPS_NS; void PairOxrna2Excv::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double rs[3], double rb[3]) { - double d_cs_x=-0.4, d_cs_z=+0.2, d_cb=+0.4; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs_x*e1[0] + d_cs_z*e3[0]; rs[1] = d_cs_x*e1[1] + d_cs_z*e3[1]; diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index 8c5c9c22f5..630b8f3c5b 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -27,6 +28,7 @@ #include "mf_oxdna.h" #include "neighbor.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -233,9 +235,12 @@ void PairOxrna2Stk::compute(int eflag, int vflag) double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; // distances COM-backbone site, COM-3' and COM-5' stacking site - double d_cs_x=-0.4, d_cs_z=+0.2; - double d_cst_x_3p=+0.4, d_cst_y_3p=+0.1; - double d_cst_x_5p=+0.124906078525, d_cst_y_5p=-0.00866274917473; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); + double d_cst_x_3p = ConstantsOxdna::get_d_cst_x_3p(); + double d_cst_y_3p = ConstantsOxdna::get_d_cst_y_3p(); + double d_cst_x_5p = ConstantsOxdna::get_d_cst_x_5p(); + double d_cst_y_5p = ConstantsOxdna::get_d_cst_y_5p(); // 3' and p5' auxiliary vectors double d3p_x=-0.462510,d3p_y=-0.528218,d3p_z=+0.712089; @@ -842,7 +847,7 @@ void PairOxrna2Stk::coeff(int narg, char **arg) { int count; - if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk"); + if (narg != 7 && narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -882,30 +887,104 @@ void PairOxrna2Stk::coeff(int narg, char **arg) kappa_st_one = utils::numeric(FLERR,arg[5],false,lmp); epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); - cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); + if (narg == 27) { + a_st_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); - a_st5_one = utils::numeric(FLERR,arg[11],false,lmp); - theta_st5_0_one = utils::numeric(FLERR,arg[12],false,lmp); - dtheta_st5_ast_one = utils::numeric(FLERR,arg[13],false,lmp); - a_st6_one = utils::numeric(FLERR,arg[14],false,lmp); - theta_st6_0_one = utils::numeric(FLERR,arg[15],false,lmp); - dtheta_st6_ast_one = utils::numeric(FLERR,arg[16],false,lmp); + a_st5_one = utils::numeric(FLERR,arg[11],false,lmp); + theta_st5_0_one = utils::numeric(FLERR,arg[12],false,lmp); + dtheta_st5_ast_one = utils::numeric(FLERR,arg[13],false,lmp); + a_st6_one = utils::numeric(FLERR,arg[14],false,lmp); + theta_st6_0_one = utils::numeric(FLERR,arg[15],false,lmp); + dtheta_st6_ast_one = utils::numeric(FLERR,arg[16],false,lmp); - a_st9_one = utils::numeric(FLERR,arg[17],false,lmp); - theta_st9_0_one = utils::numeric(FLERR,arg[18],false,lmp); - dtheta_st9_ast_one = utils::numeric(FLERR,arg[19],false,lmp); - a_st10_one = utils::numeric(FLERR,arg[20],false,lmp); - theta_st10_0_one = utils::numeric(FLERR,arg[21],false,lmp); - dtheta_st10_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + a_st9_one = utils::numeric(FLERR,arg[17],false,lmp); + theta_st9_0_one = utils::numeric(FLERR,arg[18],false,lmp); + dtheta_st9_ast_one = utils::numeric(FLERR,arg[19],false,lmp); + a_st10_one = utils::numeric(FLERR,arg[20],false,lmp); + theta_st10_0_one = utils::numeric(FLERR,arg[21],false,lmp); + dtheta_st10_ast_one = utils::numeric(FLERR,arg[22],false,lmp); - a_st1_one = utils::numeric(FLERR,arg[23],false,lmp); - cosphi_st1_ast_one = utils::numeric(FLERR,arg[24],false,lmp); - a_st2_one = utils::numeric(FLERR,arg[25],false,lmp); - cosphi_st2_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + a_st1_one = utils::numeric(FLERR,arg[23],false,lmp); + cosphi_st1_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + a_st2_one = utils::numeric(FLERR,arg[25],false,lmp); + cosphi_st2_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[6], "oxdna potential", " (stk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "stk") { + + a_st_one = values.next_double(); + cut_st_0_one = values.next_double(); + cut_st_c_one = values.next_double(); + cut_st_lo_one = values.next_double(); + cut_st_hi_one = values.next_double(); + + a_st5_one = values.next_double(); + theta_st5_0_one = values.next_double(); + dtheta_st5_ast_one = values.next_double(); + a_st6_one = values.next_double(); + theta_st6_0_one = values.next_double(); + dtheta_st6_ast_one = values.next_double(); + + a_st9_one = values.next_double(); + theta_st9_0_one = values.next_double(); + dtheta_st9_ast_one = values.next_double(); + a_st10_one = values.next_double(); + theta_st10_0_one = values.next_double(); + dtheta_st10_ast_one = values.next_double(); + + a_st1_one = values.next_double(); + cosphi_st1_ast_one = values.next_double(); + a_st2_one = values.next_double(); + cosphi_st2_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + } + + MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st5_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st9_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st9_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st9_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st10_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st10_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st10_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st1_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st2_ast_one, 1, MPI_DOUBLE, 0, world); + } b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index 8a5fa1b1c9..c5f4218d8f 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -116,7 +118,7 @@ void PairOxrna2Xstk::compute(int eflag, int vflag) double theta8,theta8p,t8dir[3],cost8; // distance COM-h-bonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; @@ -581,7 +583,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) { int count; - if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk"); + if (narg != 3 && narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -609,32 +611,106 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; double b_xst8_one, dtheta_xst8_c_one; - k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 22) { + k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_xst7_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_xst7_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_xst7_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_xst7_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_xst7_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_xst7_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_xst8_one = utils::numeric(FLERR,arg[19],false,lmp); - theta_xst8_0_one = utils::numeric(FLERR,arg[20],false,lmp); - dtheta_xst8_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_xst8_one = utils::numeric(FLERR,arg[19],false,lmp); + theta_xst8_0_one = utils::numeric(FLERR,arg[20],false,lmp); + dtheta_xst8_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (xstk)"); + char * line; + std::string iloc, jloc, potential_name; + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "xstk") { + k_xst_one = values.next_double(); + cut_xst_0_one = values.next_double(); + cut_xst_c_one = values.next_double(); + cut_xst_lo_one = values.next_double(); + cut_xst_hi_one = values.next_double(); + + a_xst1_one = values.next_double(); + theta_xst1_0_one = values.next_double(); + dtheta_xst1_ast_one = values.next_double(); + + a_xst2_one = values.next_double(); + theta_xst2_0_one = values.next_double(); + dtheta_xst2_ast_one = values.next_double(); + + a_xst3_one = values.next_double(); + theta_xst3_0_one = values.next_double(); + dtheta_xst3_ast_one = values.next_double(); + + a_xst7_one = values.next_double(); + theta_xst7_0_one = values.next_double(); + dtheta_xst7_ast_one = values.next_double(); + + a_xst8_one = values.next_double(); + theta_xst8_0_one = values.next_double(); + dtheta_xst8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst8_ast_one, 1, MPI_DOUBLE, 0, world); + } b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) - From 99b3233564fc74c898d429402fc7ed374ffe23f9 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 3 May 2024 16:20:57 +0100 Subject: [PATCH 097/332] Added names of new source code files --- src/.gitignore | 2 ++ src/CG-DNA/Install.sh | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index b145f81159..d7fa23a615 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -677,6 +677,8 @@ /compute_viscosity_cos.h /compute_voronoi_atom.cpp /compute_voronoi_atom.h +/constants_oxdna.cpp +/constants_oxdna.h /dihedral_charmm.cpp /dihedral_charmm.h /dihedral_class2.cpp diff --git a/src/CG-DNA/Install.sh b/src/CG-DNA/Install.sh index 3c65fac787..a979ded2d5 100755 --- a/src/CG-DNA/Install.sh +++ b/src/CG-DNA/Install.sh @@ -43,6 +43,8 @@ fi # list of files with dependcies +action constants_oxdna.cpp +action constants_oxdna.h action atom_vec_oxdna.cpp action atom_vec_oxdna.h action bond_oxdna_fene.cpp bond_fene.h From a7f4fc18154190bbbe8287b43d64fd37805db645 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Fri, 3 May 2024 12:58:59 -0400 Subject: [PATCH 098/332] Fixed bug with uniform knot spacing --- src/ML-UF3/pair_uf3.cpp | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 19bec2d811..ed4901b536 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -1024,7 +1024,7 @@ void PairUF3::communicate() (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); MPI_Bcast(&knot_spacing_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); MPI_Bcast(&n2b_knots_array[0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); @@ -1041,7 +1041,7 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_3b[0][0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_INT, 0, world); + MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_knots_array[0][0][0], tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_coeff_array[0][0][0][0], @@ -1131,16 +1131,16 @@ void PairUF3::create_bsplines() } - //if (spacing_type) { - get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; - //} - /*else { + if (spacing_type) { + get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + } + else { get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; - }*/ + } create_cached_constants_2b(); if (pot_3b) From 1cfbc04586fa5e47c30bdc10b6b62c00ddd7c22f Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Fri, 3 May 2024 18:28:33 -0400 Subject: [PATCH 099/332] Initialize setflag, n2b_coeff_array_size, n2b_knots_array_size, n3b_coeff_array_size, n3b_knots_array_size arrays to 0; fixed memory leaks; removed some dead code --- src/ML-UF3/pair_uf3.cpp | 83 ++++++++++++++++++++++++++--------------- 1 file changed, 53 insertions(+), 30 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index ed4901b536..8ba7e45595 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -205,6 +205,10 @@ void PairUF3::allocate() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { cut_3b_list[i][j] = 0; + setflag[i][j] = 0; + n2b_coeff_array_size[i][j] = 0; + n2b_knots_array_size[i][j] = 0; + for (int k = 1; k < num_of_elements + 1; k++) { cut_3b[i][j][k] = 0; min_cut_3b[i][j][k][0] = 0; @@ -224,6 +228,15 @@ void PairUF3::allocate() "pair:n3b_knots_array_size"); memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); + for (int i = 0; i < tot_interaction_count_3b; i++) { + n3b_coeff_array_size[i][0] = 0; + n3b_coeff_array_size[i][1] = 0; + n3b_coeff_array_size[i][2] = 0; + + n3b_knots_array_size[i][0] = 0; + n3b_knots_array_size[i][1] = 0; + n3b_knots_array_size[i][2] = 0; + } memory->create(neighshort, maxshort, "pair:neighshort"); @@ -344,6 +357,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp5th_line(temp_line); int num_coeff_2b = fp5th_line.next_int(); + if (num_coeff_2b <= 0) + error->all(FLERR, + "UF3: 0 or negative number found for num_coeff_2b" + " on line {} of the potential file",line_counter); n2b_coeff_array_size[itype][jtype] = num_coeff_2b; n2b_coeff_array_size[jtype][itype] = num_coeff_2b; max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); @@ -497,45 +514,44 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } // while //Create knot and coeff arrays - if (max_num_knots_2b > 0) { - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); - } - else + if (max_num_knots_2b <= 0) error->all(FLERR, "UF3: Error reading the size of 2B knot vector\n" "Possibly no 2B UF3 potential block detected in {} file", potf_name); + memory->destroy(n2b_knots_array); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); - if (max_num_coeff_2b > 0) { - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); - } - else + if (max_num_coeff_2b <= 0) error->all(FLERR, "UF3: Error reading the size of 2B coeff vector\n" "Possibly no 2B UF3 potential block detected in {} file", potf_name); - if (pot_3b) { - if (max_num_knots_3b > 0) - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); + memory->destroy(n2b_coeff_array); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); - else + + if (pot_3b) { + if (max_num_knots_3b <= 0) error->all(FLERR, "UF3: Error reading the size of 3B knot vector\n" "Possibly no 3B UF3 potential block detected in {} file", potf_name); + memory->destroy(n3b_knots_array); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); - if (max_num_coeff_3b > 0) - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); - else + if (max_num_coeff_3b <= 0) error->all(FLERR, "UF3: Error reading the size of 3B coeff matrices\n" "Possibly no 3B UF3 potential block detected in {} file", potf_name); + memory->destroy(n3b_coeff_array); + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); } //Go back to the begning of the file @@ -1180,6 +1196,8 @@ int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int void PairUF3::create_cached_constants_2b() { const int num_of_elements = atom->ntypes; + memory->destroy(cached_constants_2b); + memory->destroy(cached_constants_2b_deri); memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, 16, "pair:cached_constants_2b"); @@ -1202,13 +1220,17 @@ void PairUF3::create_cached_constants_2b() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { //initialize coeff and knots for derivative - double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; + //double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; + double *knots_for_deri = nullptr; + memory->create(knots_for_deri, n2b_knots_array_size[i][j]-2, "pair:knots_for_deri"); for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++) knots_for_deri[l-1] = n2b_knots_array[i][j][l]; - double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; + //double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; + double *coeff_for_deri = nullptr; + memory->create(coeff_for_deri, n2b_coeff_array_size[i][j]-1, "pair:coeff_for_deri"); for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); @@ -1223,8 +1245,10 @@ void PairUF3::create_cached_constants_2b() cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } } - delete[] knots_for_deri; - delete[] coeff_for_deri; + memory->destroy(knots_for_deri); + memory->destroy(coeff_for_deri); + //delete[] knots_for_deri; + //delete[] coeff_for_deri; } } } @@ -1232,6 +1256,12 @@ void PairUF3::create_cached_constants_2b() void PairUF3::create_cached_constants_3b() { const int num_of_elements = atom->ntypes; + memory->destroy(coeff_for_der_jk); + memory->destroy(coeff_for_der_ik); + memory->destroy(coeff_for_der_ij); + memory->destroy(cached_constants_3b); + memory->destroy(cached_constants_3b_deri); + memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_jk"); @@ -1607,9 +1637,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; - //utils::logmesg(lmp,"UF3: basis_ik = {} {} {} {}\n",basis_ik[0],basis_ik[1], - // basis_ik[2],basis_ik[3]); - //--------------basis_jk basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; @@ -1635,10 +1662,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; basis_ij_der[0] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; - /*utils::logmesg(lmp,"UF3 cached_constants 2 = {} {} {}\n", - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]);*/ basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; From fe24ddebcd70b89ca1ae7752c313351249fb3b16 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Fri, 3 May 2024 18:31:12 -0400 Subject: [PATCH 100/332] Removed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 8ba7e45595..1f41ddd336 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -232,7 +232,7 @@ void PairUF3::allocate() n3b_coeff_array_size[i][0] = 0; n3b_coeff_array_size[i][1] = 0; n3b_coeff_array_size[i][2] = 0; - + n3b_knots_array_size[i][0] = 0; n3b_knots_array_size[i][1] = 0; n3b_knots_array_size[i][2] = 0; From c19db76eaecb43d8dd97c05e41b5d43c5bbbfc76 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 14:05:48 -0400 Subject: [PATCH 101/332] delete_bonds: direct type label support --- doc/src/delete_bonds.rst | 24 ++++++++++++++---------- src/delete_bonds.cpp | 30 ++++++++++++++++++++++++------ 2 files changed, 38 insertions(+), 16 deletions(-) diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst index 0b30ae5588..e03c4b3ac7 100644 --- a/doc/src/delete_bonds.rst +++ b/doc/src/delete_bonds.rst @@ -43,6 +43,9 @@ Examples delete_bonds all bond 0*3 special delete_bonds all stats + labelmap atom 4 hc + delete_bonds all atom hc special + Description """"""""""" @@ -59,19 +62,20 @@ For all styles, by default, an interaction is only turned off (or on) if all the atoms involved are in the specified group. See the *any* keyword to change the behavior. -Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, -*improper*\ ) take a *type* as an argument. The specified *type* should -be an integer from 0 to :math:`N`, where :math:`N` is the number of relevant +Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, *improper*\ ) +take a *type* as an argument. The specified *type* can be a +:doc:`type label `. Otherwise, the type should be an +integer from 0 to :math:`N`, where :math:`N` is the number of relevant types (atom types, bond types, etc.). A value of 0 is only relevant for -style *bond*\ ; see details below. In all cases, a wildcard asterisk +style *bond*\ ; see details below. For numeric types, a wildcard asterisk can be used in place of or in conjunction with the *type* argument to specify a range of types. This takes the form "\*" or "\*n" or "m\*" or -"m\*n". If :math:`N` is the number of types, then an asterisk with no numeric -values means all types from 0 to :math:`N`. A leading asterisk means all -types from 0 to n (inclusive). A trailing asterisk means all types -from m to N (inclusive). A middle asterisk means all types from m to -n (inclusive). Note that it is fine to include a type of 0 for -non-bond styles; it will simply be ignored. +"m\*n". If :math:`N` is the number of types, then an asterisk with no +numeric values means all types from 0 to :math:`N`. A leading asterisk +means all types from 0 to n (inclusive). A trailing asterisk means all +types from m to N (inclusive). A middle asterisk means all types from m to +n (inclusive). Note that it is fine to include a type of 0 for non-bond +styles; it will simply be ignored. For style *multi* all bond, angle, dihedral, and improper interactions of any type, involving atoms in the group, are turned off. diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index 1f8fe71bff..056851bec1 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -85,19 +85,37 @@ void DeleteBonds::command(int narg, char **arg) if (narg < 3) error->all(FLERR,"Illegal delete_bonds command"); int n = -1; - if (style == ATOM) n = atom->ntypes; - if (style == BOND) n = atom->nbondtypes; - if (style == ANGLE) n = atom->nangletypes; - if (style == DIHEDRAL) n = atom->ndihedraltypes; - if (style == IMPROPER) n = atom->nimpropertypes; + char *typestr = nullptr; + if (style == ATOM) { + n = atom->ntypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::ATOM, lmp); + } + if (style == BOND) { + n = atom->nbondtypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::BOND, lmp); + } + if (style == ANGLE) { + n = atom->nangletypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::ANGLE, lmp); + } + if (style == DIHEDRAL) { + n = atom->ndihedraltypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::DIHEDRAL, lmp); + } + if (style == IMPROPER) { + n = atom->nimpropertypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::IMPROPER, lmp); + } tlist = new int[n+1]; for (int i = 0; i <= n; i++) tlist[i] = 0; int nlo,nhi; - utils::bounds(FLERR,arg[2],0,n,nlo,nhi,error); + if (typestr) nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[2], 0, n, nlo, nhi, error); for (int i = nlo; i <= nhi; i++) tlist[i] = 1; iarg++; + delete[] typestr; } // grab optional keywords From 9d7e449767756a8b473154d2fdbadc4e1812e32c Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 15:20:53 -0400 Subject: [PATCH 102/332] fix_gcmc: direct type label support apparently changed text in doc description is just reflowing --- doc/src/fix_gcmc.rst | 71 ++++++++++++++++++++------------------------ src/MC/fix_gcmc.cpp | 30 +++++++++---------- 2 files changed, 48 insertions(+), 53 deletions(-) diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index a21e85d803..47f246c2ca 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -15,7 +15,7 @@ Syntax * N = invoke this fix every N steps * X = average number of GCMC exchanges to attempt every N steps * M = average number of MC moves to attempt every N steps -* type = atom type for inserted atoms (must be 0 if mol keyword used) +* type = atom type (1-Ntypes or type label) for inserted atoms (must be 0 if mol keyword used) * seed = random # seed (positive integer) * T = temperature of the ideal gas reservoir (temperature units) * mu = chemical potential of the ideal gas reservoir (energy units) @@ -45,7 +45,7 @@ Syntax *group* value = group-ID group-ID = group-ID for inserted atoms (string) *grouptype* values = type group-ID - type = atom type (int) + type = atom type (1-Ntypes or type label) group-ID = group-ID for inserted atoms (string) *intra_energy* value = intramolecular energy (energy units) *tfac_insert* value = scale up/down temperature of inserted atoms (unitless) @@ -62,52 +62,47 @@ Examples fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk + labelmap atom 1 Li + fix 2 ion gcmc 10 1000 1000 Li 29494 298.0 -0.5 0.01 + Description """"""""""" -This fix performs grand canonical Monte Carlo (GCMC) exchanges of -atoms or molecules with an imaginary ideal gas -reservoir at the specified T and chemical potential (mu) as discussed -in :ref:`(Frenkel) `. It also -attempts Monte Carlo (MC) moves (translations and molecule -rotations) within the simulation cell or -region. If used with the :doc:`fix nvt ` +This fix performs grand canonical Monte Carlo (GCMC) exchanges of atoms or +molecules with an imaginary ideal gas reservoir at the specified T and +chemical potential (mu) as discussed in :ref:`(Frenkel) `. It +also attempts Monte Carlo (MC) moves (translations and molecule rotations) +within the simulation cell or region. If used with the :doc:`fix nvt ` command, simulations in the grand canonical ensemble (muVT, constant chemical potential, constant volume, and constant temperature) can be performed. Specific uses include computing isotherms in microporous materials, or computing vapor-liquid coexistence curves. -Every N timesteps the fix attempts both GCMC exchanges -(insertions or deletions) and MC moves of gas atoms or molecules. -On those timesteps, the average number of attempted GCMC exchanges is X, -while the average number of attempted MC moves is M. -For GCMC exchanges of either molecular or atomic gasses, -these exchanges can be either deletions or insertions, -with equal probability. +Every N timesteps the fix attempts both GCMC exchanges (insertions or +deletions) and MC moves of gas atoms or molecules. On those timesteps, the +average number of attempted GCMC exchanges is X, while the average number +of attempted MC moves is M. For GCMC exchanges of either molecular or +atomic gasses, these exchanges can be either deletions or insertions, with +equal probability. -The possible choices for MC moves are translation of an atom, -translation of a molecule, and rotation of a molecule. -The relative amounts of each are determined by the optional -*mcmoves* keyword (see below). -The default behavior is as follows. -If the *mol* keyword is used, only molecule translations -and molecule rotations are performed with equal probability. -Conversely, if the *mol* keyword is not used, only atom -translations are performed. -M should typically be -chosen to be approximately equal to the expected number of gas atoms -or molecules of the given type within the simulation cell or region, -which will result in roughly one MC move per atom or molecule -per MC cycle. +The possible choices for MC moves are translation of an atom, translation +of a molecule, and rotation of a molecule. The relative amounts of each are +determined by the optional *mcmoves* keyword (see below). The default +behavior is as follows. If the *mol* keyword is used, only molecule +translations and molecule rotations are performed with equal probability. +Conversely, if the *mol* keyword is not used, only atom translations are +performed. M should typically be chosen to be approximately equal to the +expected number of gas atoms or molecules of the given type within the +simulation cell or region, which will result in roughly one MC move per +atom or molecule per MC cycle. -All inserted particles are always added to two groups: the default -group "all" and the fix group specified in the fix command. -In addition, particles are also added to any groups -specified by the *group* and *grouptype* keywords. If inserted -particles are individual atoms, they are assigned the atom type given -by the type argument. If they are molecules, the type argument has no -effect and must be set to zero. Instead, the type of each atom in the -inserted molecule is specified in the file read by the +All inserted particles are always added to two groups: the default group +"all" and the fix group specified in the fix command. In addition, +particles are also added to any groups specified by the *group* and +*grouptype* keywords. If inserted particles are individual atoms, they are +assigned the atom type given by the type argument. If they are molecules, +the type argument has no effect and must be set to zero. Instead, the type +of each atom in the inserted molecule is specified in the file read by the :doc:`molecule ` command. .. note:: diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index bd7e46b3d1..d2b48ace3b 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -94,22 +94,22 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : // required args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nexchanges = utils::inumeric(FLERR,arg[4],false,lmp); - nmcmoves = utils::inumeric(FLERR,arg[5],false,lmp); - ngcmc_type = utils::inumeric(FLERR,arg[6],false,lmp); - seed = utils::inumeric(FLERR,arg[7],false,lmp); - reservoir_temperature = utils::numeric(FLERR,arg[8],false,lmp); - chemical_potential = utils::numeric(FLERR,arg[9],false,lmp); - displace = utils::numeric(FLERR,arg[10],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nexchanges = utils::inumeric(FLERR, arg[4], false, lmp); + nmcmoves = utils::inumeric(FLERR, arg[5], false, lmp); + ngcmc_type = utils::expand_type_int(FLERR, arg[6], Atom::ATOM, lmp); + seed = utils::inumeric(FLERR, arg[7], false, lmp); + reservoir_temperature = utils::numeric(FLERR, arg[8], false, lmp); + chemical_potential = utils::numeric(FLERR, arg[9], false, lmp); + displace = utils::numeric(FLERR, arg[10], false, lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix gcmc command"); - if (nexchanges < 0) error->all(FLERR,"Illegal fix gcmc command"); - if (nmcmoves < 0) error->all(FLERR,"Illegal fix gcmc command"); - if (seed <= 0) error->all(FLERR,"Illegal fix gcmc command"); + if (nevery <= 0) error->all(FLERR, "Illegal fix gcmc command"); + if (nexchanges < 0) error->all(FLERR, "Illegal fix gcmc command"); + if (nmcmoves < 0) error->all(FLERR, "Illegal fix gcmc command"); + if (seed <= 0) error->all(FLERR, "Illegal fix gcmc command"); if (reservoir_temperature < 0.0) - error->all(FLERR,"Illegal fix gcmc command"); - if (displace < 0.0) error->all(FLERR,"Illegal fix gcmc command"); + error->all(FLERR, "Illegal fix gcmc command"); + if (displace < 0.0) error->all(FLERR, "Illegal fix gcmc command"); // read options from end of input line @@ -359,7 +359,7 @@ void FixGCMC::options(int narg, char **arg) ngrouptypesmax*sizeof(char *), "fix_gcmc:grouptypestrings"); } - grouptypes[ngrouptypes] = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + grouptypes[ngrouptypes] = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); grouptypestrings[ngrouptypes] = utils::strdup(arg[iarg+2]); ngrouptypes++; iarg += 3; From aa9628facfe0201839b9be36b4f1bf2327f528f9 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 15:29:43 -0400 Subject: [PATCH 103/332] fix_widom: direct type label support --- doc/src/fix_widom.rst | 5 ++++- src/MC/fix_widom.cpp | 10 +++++----- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index 43e081800f..125edeff41 100644 --- a/doc/src/fix_widom.rst +++ b/doc/src/fix_widom.rst @@ -14,7 +14,7 @@ Syntax * widom = style name of this fix command * N = invoke this fix every N steps * M = number of Widom insertions to attempt every N steps -* type = atom type for inserted atoms (must be 0 if mol keyword used) +* type = atom type (1-Ntypes or type label) for inserted atoms (must be 0 if mol keyword used) * seed = random # seed (positive integer) * T = temperature of the system (temperature units) * zero or more keyword/value pairs may be appended to args @@ -38,6 +38,9 @@ Examples fix 2 gas widom 1 50000 1 19494 2.0 fix 3 water widom 1000 100 0 29494 300.0 mol h2omol full_energy + labelmap atom 1 Li + fix 2 ion widom 1 50000 Li 19494 2.0 + Description """"""""""" diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 9871dc8f60..7e98a118a2 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -77,11 +77,11 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : // required args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - ninsertions = utils::inumeric(FLERR,arg[4],false,lmp); - nwidom_type = utils::inumeric(FLERR,arg[5],false,lmp); - seed = utils::inumeric(FLERR,arg[6],false,lmp); - insertion_temperature = utils::numeric(FLERR,arg[7],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + ninsertions = utils::inumeric(FLERR, arg[4], false, lmp); + nwidom_type = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); + seed = utils::inumeric(FLERR, arg[6], false, lmp); + insertion_temperature = utils::numeric(FLERR, arg[7], false, lmp); if (nevery <= 0) error->all(FLERR,"Invalid fix widom every argument: {}", nevery); if (ninsertions < 0) error->all(FLERR,"Invalid fix widom insertions argument: {}", ninsertions); From d121d5a5033d5a166baaca320abf0fd3def4c76d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 16:30:21 -0400 Subject: [PATCH 104/332] bond/create: direct type label support --- doc/src/fix_bond_create.rst | 18 +++++++++++------- src/MC/fix_bond_create.cpp | 29 ++++++++++++++--------------- 2 files changed, 25 insertions(+), 22 deletions(-) diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index bc5e1b83f8..0d818b2eae 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -17,9 +17,9 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * bond/create = style name of this fix command * Nevery = attempt bond creation every this many steps -* itype,jtype = atoms of itype can bond to atoms of jtype +* itype,jtype = atoms of itype can bond to atoms of jtype (1-Ntypes or type label) * Rmin = 2 atoms separated by less than Rmin can bond (distance units) -* bondtype = type of created bonds +* bondtype = type of created bonds (integer or type label) * zero or more keyword/value pairs may be appended to args * keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* or *aconstrain* @@ -27,19 +27,19 @@ Syntax *iparam* values = maxbond, newtype maxbond = max # of bonds of bondtype the itype atom can have - newtype = change the itype atom to this type when maxbonds exist + newtype = change the itype atom to this type when maxbonds exist (1-Ntypes or type label) *jparam* values = maxbond, newtype maxbond = max # of bonds of bondtype the jtype atom can have - newtype = change the jtype atom to this type when maxbonds exist + newtype = change the jtype atom to this type when maxbonds exist (1-Ntypes or type label) *prob* values = fraction seed fraction = create a bond with this probability if otherwise eligible seed = random number seed (positive integer) *atype* value = angletype - angletype = type of created angles + angletype = type of created angles (integer or type label) *dtype* value = dihedraltype - dihedraltype = type of created dihedrals + dihedraltype = type of created dihedrals (integer or type label) *itype* value = impropertype - impropertype = type of created impropers + impropertype = type of created impropers (integer or type label) *aconstrain* value = amin amax amin = minimal angle at which new bonds can be created amax = maximal angle at which new bonds can be created @@ -54,6 +54,10 @@ Examples fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2 fix 5 all bond/create/angle 10 1 2 1.122 1 aconstrain 120 180 prob 1 4928459 iparam 2 1 jparam 2 2 + labelmap atom 1 c1 2 n2 + labelmap bond 1 c1-n2 + fix 5 all bond/create 10 c1 n2 0.8 c1-n2 + Description """"""""""" diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 8922bde55f..589625cc16 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -59,10 +59,10 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : global_freq = 1; extvector = 0; - iatomtype = utils::inumeric(FLERR,arg[4],false,lmp); - jatomtype = utils::inumeric(FLERR,arg[5],false,lmp); + iatomtype = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); + jatomtype = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); double cutoff = utils::numeric(FLERR,arg[6],false,lmp); - btype = utils::inumeric(FLERR,arg[7],false,lmp); + btype = utils::expand_type_int(FLERR, arg[7], Atom::BOND, lmp); if (iatomtype < 1 || iatomtype > atom->ntypes || jatomtype < 1 || jatomtype > atom->ntypes) @@ -92,49 +92,49 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"iparam") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - imaxbond = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - inewtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + imaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + inewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); if (imaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (inewtype < 1 || inewtype > atom->ntypes) error->all(FLERR,"Invalid atom type in fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"jparam") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - jmaxbond = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - jnewtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + jmaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + jnewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); if (jmaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (jnewtype < 1 || jnewtype > atom->ntypes) error->all(FLERR,"Invalid atom type in fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"prob") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - fraction = utils::numeric(FLERR,arg[iarg+1],false,lmp); - seed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + fraction = utils::numeric(FLERR, arg[iarg+1], false, lmp); + seed = utils::inumeric(FLERR, arg[iarg+2], false, lmp); if (fraction < 0.0 || fraction > 1.0) error->all(FLERR,"Illegal fix bond/create command"); if (seed <= 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"atype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - atype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + atype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp); if (atype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"dtype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - dtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + dtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp); if (dtype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"itype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + itype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp); if (itype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"aconstrain") == 0 && strcmp(style,"bond/create/angle") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create/angle command"); - amin = utils::numeric(FLERR,arg[iarg+1],false,lmp); - amax = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + amin = utils::numeric(FLERR, arg[iarg+1], false, lmp); + amax = utils::inumeric(FLERR, arg[iarg+2], false, lmp); if (amin >= amax) error->all(FLERR,"Illegal fix bond/create/angle command"); if (amin < 0 || amin > 180) @@ -1430,4 +1430,3 @@ double FixBondCreate::memory_usage() bytes += (double)nmax * sizeof(double); return bytes; } - From 8fc1a8ec7fb464cda8a8bb175295a6e28aac1b5f Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 16:34:17 -0400 Subject: [PATCH 105/332] start off with simpler labelmap example --- doc/src/labelmap.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst index 9e3d705101..ebc07fe5b3 100644 --- a/doc/src/labelmap.rst +++ b/doc/src/labelmap.rst @@ -24,6 +24,7 @@ Examples .. code-block:: LAMMPS + labelmap atom 1 c1 2 hc 3 cp 4 nt labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#" labelmap atom $(label2type(atom,carbon)) C # change type label from 'carbon' to 'C' labelmap clear From c5c7e6fb744ab9ba1aa065b0e8a82f790fd563f7 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 16:40:40 -0400 Subject: [PATCH 106/332] bond/break: direct type label support --- doc/src/fix_bond_break.rst | 2 +- src/MC/fix_bond_break.cpp | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_bond_break.rst b/doc/src/fix_bond_break.rst index a0f7fad581..cfa29d8275 100644 --- a/doc/src/fix_bond_break.rst +++ b/doc/src/fix_bond_break.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * bond/break = style name of this fix command * Nevery = attempt bond breaking every this many steps -* bondtype = type of bonds to break +* bondtype = type of bonds to break (integer or type label) * Rmax = bond longer than Rmax can break (distance units) * zero or more keyword/value pairs may be appended * keyword = *prob* diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index bb3e725c96..94ec5a89bb 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -46,8 +46,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : MPI_Comm_rank(world,&me); MPI_Comm_size(world,&nprocs); - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix bond/break command"); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + if (nevery <= 0) error->all(FLERR, "Illegal fix bond/break command"); force_reneighbor = 1; next_reneighbor = -1; @@ -56,8 +56,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : global_freq = 1; extvector = 0; - btype = utils::inumeric(FLERR,arg[4],false,lmp); - cutoff = utils::numeric(FLERR,arg[5],false,lmp); + btype = utils::expand_type_int(FLERR, arg[4], Atom::BOND, lmp); + cutoff = utils::numeric(FLERR, arg[5], false, lmp); if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR,"Invalid bond type in fix bond/break command"); From 4d1e4814b780161deb59fe7fb0570a4f8b8f2e97 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 19:13:29 -0400 Subject: [PATCH 107/332] fix adapt: direct type label support make utils::bound type aware? i.e., Atom:BOND argument instead of atom->nbondtypes --- doc/src/fix_adapt.rst | 21 +++++++++++-------- src/fix_adapt.cpp | 48 +++++++++++++++++++++++++++++++++++-------- 2 files changed, 52 insertions(+), 17 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index f857a6333c..7a551b554f 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -21,17 +21,17 @@ Syntax *pair* args = pstyle pparam I J v_name pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time - I,J = type pair(s) to set parameter for + I,J = type pair(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of pparam *bond* args = bstyle bparam I v_name bstyle = bond style name (e.g., harmonic) bparam = parameter to adapt over time - I = type bond to set parameter for + I = type bond to set parameter for (integer or type label) v_name = variable with name that calculates value of bparam *angle* args = astyle aparam I v_name astyle = angle style name (e.g., harmonic) aparam = parameter to adapt over time - I = type angle to set parameter for + I = type angle to set parameter for (integer or type label) v_name = variable with name that calculates value of aparam *kspace* arg = v_name v_name = variable with name that calculates scale factor on :math:`k`-space terms @@ -254,10 +254,12 @@ should be specified to indicate which type pairs to apply it to. If a global parameter is specified, the :math:`I` and :math:`J` settings still need to be specified, but are ignored. -Similar to the :doc:`pair_coeff command `, :math:`I` and :math:`J` -can be specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. :math:`I \le J` is required. LAMMPS sets -the coefficients for the symmetric :math:`J,I` interaction to the same values. +Similar to the :doc:`pair_coeff command `, :math:`I` and +:math:`J` can be specified in one of several ways. Explicit numeric values +can be used for each, as in the first example above. Or, one or both of +the types in the I,J pair can be a :doc:`type label `. +LAMMPS sets the coefficients for the symmetric :math:`J,I` interaction to +the same values. A wild-card asterisk can be used in place of or in conjunction with the :math:`I,J` arguments to set the coefficients for multiple pairs of atom @@ -266,8 +268,9 @@ is the number of atom types, then an asterisk with no numeric values means all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with :math:`I \le J` are considered; if -asterisks imply type pairs where :math:`J < I`, they are ignored. +(inclusive). For the asterisk syntax, note that only type pairs with +:math:`I \le J` are considered; if asterisks imply type pairs where +:math:`J < I`, they are ignored. IMPORTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 2a10b9d603..91e4ce7585 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,10 +99,32 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); - utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes, - adapt[nadapt].jlo,adapt[nadapt].jhi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; + + // switch i,j if i > j, if wildcards were not used + + if ( (adapt[nadapt].ilo == adapt[nadapt].ihi) && + (adapt[nadapt].jlo == adapt[nadapt].jhi) && + (adapt[nadapt].ilo > adapt[nadapt].jlo) ) { + adapt[nadapt].jlo = adapt[nadapt].ihi; + adapt[nadapt].ilo = adapt[nadapt].jhi; + adapt[nadapt].ihi = adapt[nadapt].ilo; + adapt[nadapt].jhi = adapt[nadapt].jlo; + } + if (utils::strmatch(arg[iarg+5],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+6, arg[iarg+5]); @@ -114,8 +136,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->nbondtypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -127,8 +154,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->nangletypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); From ff05d45c74c34763e5fe99a9dd3adc5be1ed4d91 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 19:37:42 -0400 Subject: [PATCH 108/332] adapt/fep: direct type label support --- doc/src/fix_adapt_fep.rst | 15 +++++++++------ src/FEP/fix_adapt_fep.cpp | 39 +++++++++++++++++++++++++++++++++------ 2 files changed, 42 insertions(+), 12 deletions(-) diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index 474fc799de..a27bbbdb7c 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -218,10 +218,12 @@ be specified to indicate which type pairs to apply it to. If a global parameter is specified, the *I* and *J* settings still need to be specified, but are ignored. -Similar to the :doc:`pair_coeff command `, I and J can be -specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. :math:`I \le J` is required. LAMMPS sets -the coefficients for the symmetric J,I interaction to the same values. +Similar to the :doc:`pair_coeff command `, :math:`I` and +:math:`J` can be specified in one of several ways. Explicit numeric values +can be used for each, as in the first example above. Or, one or both of +the types in the I,J pair can be a :doc:`type label `. +LAMMPS sets the coefficients for the symmetric :math:`J,I` interaction to +the same values. A wild-card asterisk can be used in place of or in conjunction with the :math:`I,J` arguments to set the coefficients for multiple pairs of atom @@ -230,8 +232,9 @@ the number of atom types, then an asterisk with no numeric values means all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with :math:`I \le J` are considered; if -asterisks imply type pairs where :math:`J < I`, they are ignored. +(inclusive). For the asterisk syntax, note that only type pairs with +:math:`I \le J` are considered; if asterisks imply type pairs where +:math:`J < I`, they are ignored. IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style name. You must specify diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index e0c5868e96..ff8889c7b5 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,10 +91,32 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); - utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes, - adapt[nadapt].jlo,adapt[nadapt].jhi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; + + // switch i,j if i > j, if wildcards were not used + + if ( (adapt[nadapt].ilo == adapt[nadapt].ihi) && + (adapt[nadapt].jlo == adapt[nadapt].jhi) && + (adapt[nadapt].ilo > adapt[nadapt].jlo) ) { + adapt[nadapt].jlo = adapt[nadapt].ihi; + adapt[nadapt].ilo = adapt[nadapt].jhi; + adapt[nadapt].ihi = adapt[nadapt].ilo; + adapt[nadapt].jhi = adapt[nadapt].jlo; + } + if (utils::strmatch(arg[iarg+5],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); @@ -118,8 +140,13 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - utils::bounds(FLERR,arg[iarg+2],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); From 5d35392ccaa33acd1d11170d04d888eb87a9525b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 19:49:19 -0400 Subject: [PATCH 109/332] finish adapt docs --- doc/src/fix_adapt.rst | 3 +++ doc/src/fix_adapt_fep.rst | 7 +++++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 7a551b554f..03aef12a6c 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -67,6 +67,9 @@ Examples variable ramp_up equal "ramp(0.01,0.5)" fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up + labelmap atom 1 c1 + fix 1 all adapt 1 pair soft a c1 c1 v_prefactor + Description """"""""""" diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index a27bbbdb7c..3bcdfc5035 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -21,13 +21,13 @@ Syntax *pair* args = pstyle pparam I J v_name pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time - I,J = type pair(s) to set parameter for + I,J = type pair(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of pparam *kspace* arg = v_name v_name = variable with name that calculates scale factor on K-space terms *atom* args = aparam v_name aparam = parameter to adapt over time - I = type(s) to set parameter for + I = type(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of aparam * zero or more keyword/value pairs may be appended @@ -56,6 +56,9 @@ Examples fix 1 all adapt/fep 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes fix 1 all adapt/fep 10 atom diameter 1 v_size + labelmap atom 1 c1 + fix 1 all adapt/fep 1 pair soft a c1 c1 v_prefactor + Example input scripts available: examples/PACKAGES/fep From 2492c57c8ea77dc51e4385c27b5b2820e0299c37 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 20:14:18 -0400 Subject: [PATCH 110/332] typos --- src/FEP/fix_adapt_fep.cpp | 6 +++--- src/fix_adapt.cpp | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index ff8889c7b5..f457a12adf 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -96,14 +96,14 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : if (typestr) adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); + adapt[nadapt].ilo, adapt[nadapt].ihi, error); delete[] typestr; typestr = nullptr; typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); if (typestr) adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); delete[] typestr; // switch i,j if i > j, if wildcards were not used diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 91e4ce7585..d68c5f368a 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -104,14 +104,14 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : if (typestr) adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); + adapt[nadapt].ilo, adapt[nadapt].ihi, error); delete[] typestr; typestr = nullptr; typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); if (typestr) adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); delete[] typestr; // switch i,j if i > j, if wildcards were not used From 25d4b3484d83913e3825e7b9d0ef013fa02a461b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 01:00:09 -0400 Subject: [PATCH 111/332] example with augmented utils::bounds option to check for type label --- src/FEP/fix_adapt_fep.cpp | 27 ++++++--------------------- src/atom.h | 2 +- src/fix_adapt.cpp | 36 ++++++++---------------------------- src/utils.cpp | 21 +++++++++++++++------ src/utils.h | 6 ++++-- 5 files changed, 34 insertions(+), 58 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index f457a12adf..e1d7376b59 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,20 +91,10 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -140,13 +130,8 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/atom.h b/src/atom.h index f238b2d5b1..5d270097ca 100644 --- a/src/atom.h +++ b/src/atom.h @@ -33,7 +33,7 @@ class Atom : protected Pointers { enum { DOUBLE, INT, BIGINT }; enum { GROW = 0, RESTART = 1, BORDER = 2 }; enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 }; - enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 }; + enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4, NONTYPE = 5 }; enum { NUMERIC = 0, LABELS = 1 }; enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 }; diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index d68c5f368a..438d31a5f9 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,20 +99,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -136,13 +126,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::BOND); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -154,13 +139,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ANGLE); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); diff --git a/src/utils.cpp b/src/utils.cpp index 55b029fc0d..013b67dfc2 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -596,15 +596,24 @@ tagint utils::tnumeric(const char *file, int line, const char *str, bool do_abor /* ---------------------------------------------------------------------- compute bounds implied by numeric str with a possible wildcard asterisk + if str is a single number or type label, return nlo = nhi = label2type(str) ------------------------------------------------------------------------- */ // clang-format off template -void utils::bounds(const char *file, int line, const std::string &str, - bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error) +void utils::bounds(const char *file, int line, const std::string &str, bigint nmin, + bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int mode = Atom::NONTYPE) { nlo = nhi = -1; - // check for illegal charcters + if (mode != Atom::NONTYPE) { + char *typestr; + if ( typestr = utils::expand_type(FLERR, str, mode, lmp) ) + nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + delete[] typestr; + if (nlo > -1) return; + } + + // check for illegal characters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { if (error) error->all(file, line, "Invalid range string: {}", str); @@ -642,11 +651,11 @@ void utils::bounds(const char *file, int line, const std::string &str, } template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, int &, int &, Error *); + bigint, bigint, int &, int &, Error *, int); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long &, long &, Error *); + bigint, bigint, long &, long &, Error *, int); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long long &, long long &, Error *); + bigint, bigint, long long &, long long &, Error *, int); // clang-format on /* ------------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 383927ad34..6cb67a0d9f 100644 --- a/src/utils.h +++ b/src/utils.h @@ -310,9 +310,10 @@ namespace utils { /*! Compute index bounds derived from a string with a possible wildcard * * This functions processes the string in *str* and set the values of *nlo* - * and *nhi* according to the following five cases: + * and *nhi* according to the following six cases: * * - a single number, i: nlo = i; nhi = i; + * - a single type label, typestr: nlo = nhi = label2type(typestr) * - a single asterisk, \*: nlo = nmin; nhi = nmax; * - a single number followed by an asterisk, i\*: nlo = i; nhi = nmax; * - a single asterisk followed by a number, \*i: nlo = nmin; nhi = i; @@ -325,11 +326,12 @@ namespace utils { * \param nmax largest allowed upper bound * \param nlo lower bound * \param nhi upper bound + * \param mode select labelmap using constants from Atom class * \param error pointer to Error class for out-of-bounds messages */ template void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, - TYPE &nlo, TYPE &nhi, Error *error); + TYPE &nlo, TYPE &nhi, Error *error, int mode); /*! Expand list of arguments when containing fix/compute wildcards * From 61b9469fd1dc2df8bf9f8cabe384cfe4c80e1487 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 02:00:48 -0400 Subject: [PATCH 112/332] Revert "example with augmented utils::bounds" This reverts commit 25d4b3484d83913e3825e7b9d0ef013fa02a461b. --- src/FEP/fix_adapt_fep.cpp | 27 +++++++++++++++++++++------ src/atom.h | 2 +- src/fix_adapt.cpp | 36 ++++++++++++++++++++++++++++-------- src/utils.cpp | 21 ++++++--------------- src/utils.h | 6 ++---- 5 files changed, 58 insertions(+), 34 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index e1d7376b59..f457a12adf 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,10 +91,20 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; // switch i,j if i > j, if wildcards were not used @@ -130,8 +140,13 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/atom.h b/src/atom.h index 5d270097ca..f238b2d5b1 100644 --- a/src/atom.h +++ b/src/atom.h @@ -33,7 +33,7 @@ class Atom : protected Pointers { enum { DOUBLE, INT, BIGINT }; enum { GROW = 0, RESTART = 1, BORDER = 2 }; enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 }; - enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4, NONTYPE = 5 }; + enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 }; enum { NUMERIC = 0, LABELS = 1 }; enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 }; diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 438d31a5f9..d68c5f368a 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,10 +99,20 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; // switch i,j if i > j, if wildcards were not used @@ -126,8 +136,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::BOND); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -139,8 +154,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ANGLE); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); diff --git a/src/utils.cpp b/src/utils.cpp index 013b67dfc2..55b029fc0d 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -596,24 +596,15 @@ tagint utils::tnumeric(const char *file, int line, const char *str, bool do_abor /* ---------------------------------------------------------------------- compute bounds implied by numeric str with a possible wildcard asterisk - if str is a single number or type label, return nlo = nhi = label2type(str) ------------------------------------------------------------------------- */ // clang-format off template -void utils::bounds(const char *file, int line, const std::string &str, bigint nmin, - bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int mode = Atom::NONTYPE) +void utils::bounds(const char *file, int line, const std::string &str, + bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error) { nlo = nhi = -1; - if (mode != Atom::NONTYPE) { - char *typestr; - if ( typestr = utils::expand_type(FLERR, str, mode, lmp) ) - nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); - delete[] typestr; - if (nlo > -1) return; - } - - // check for illegal characters + // check for illegal charcters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { if (error) error->all(file, line, "Invalid range string: {}", str); @@ -651,11 +642,11 @@ void utils::bounds(const char *file, int line, const std::string &str, bigint nm } template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, int &, int &, Error *, int); + bigint, bigint, int &, int &, Error *); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long &, long &, Error *, int); + bigint, bigint, long &, long &, Error *); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long long &, long long &, Error *, int); + bigint, bigint, long long &, long long &, Error *); // clang-format on /* ------------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 6cb67a0d9f..383927ad34 100644 --- a/src/utils.h +++ b/src/utils.h @@ -310,10 +310,9 @@ namespace utils { /*! Compute index bounds derived from a string with a possible wildcard * * This functions processes the string in *str* and set the values of *nlo* - * and *nhi* according to the following six cases: + * and *nhi* according to the following five cases: * * - a single number, i: nlo = i; nhi = i; - * - a single type label, typestr: nlo = nhi = label2type(typestr) * - a single asterisk, \*: nlo = nmin; nhi = nmax; * - a single number followed by an asterisk, i\*: nlo = i; nhi = nmax; * - a single asterisk followed by a number, \*i: nlo = nmin; nhi = i; @@ -326,12 +325,11 @@ namespace utils { * \param nmax largest allowed upper bound * \param nlo lower bound * \param nhi upper bound - * \param mode select labelmap using constants from Atom class * \param error pointer to Error class for out-of-bounds messages */ template void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, - TYPE &nlo, TYPE &nhi, Error *error, int mode); + TYPE &nlo, TYPE &nhi, Error *error); /*! Expand list of arguments when containing fix/compute wildcards * From 44b99b6b76f4fc249334d9cb770dec0fd5cac38b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 14:30:55 -0400 Subject: [PATCH 113/332] bounds() wrapper for type labels --- src/utils.cpp | 26 +++++++++++++++++++++++++- src/utils.h | 13 +++++++++++++ 2 files changed, 38 insertions(+), 1 deletion(-) diff --git a/src/utils.cpp b/src/utils.cpp index 55b029fc0d..4c299eec15 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -604,7 +604,7 @@ void utils::bounds(const char *file, int line, const std::string &str, { nlo = nhi = -1; - // check for illegal charcters + // check for illegal characters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { if (error) error->all(file, line, "Invalid range string: {}", str); @@ -647,6 +647,30 @@ template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long &, long &, Error *); template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long long &, long long &, Error *); + +/* ---------------------------------------------------------------------- + wrapper for bounds() that accepts type label input +------------------------------------------------------------------------- */ + +template +void utils::bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, + bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, LAMMPS *lmp, int mode) +{ + nlo = nhi = -1; + char *typestr; + if ( typestr = utils::expand_type(FLERR, str, mode, lmp) ) + nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + delete[] typestr; + if (nlo > -1) return; + else utils::bounds(file, line, str, nmin, nmax, nlo, nhi, error); +} + +template void utils::bounds_typelabel<>(const char *, int, const std::string &, + bigint, bigint, int &, int &, Error *, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, + bigint, bigint, long &, long &, Error *, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, + bigint, bigint, long long &, long long &, Error *, LAMMPS *, int); // clang-format on /* ------------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 383927ad34..01264bdb8e 100644 --- a/src/utils.h +++ b/src/utils.h @@ -331,6 +331,19 @@ namespace utils { void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error); + /*! Same as bounds(), but supports type labels + * + * This functions adds the following case: + * + * - a single type label, typestr: nlo = nhi = label2type(typestr) + * + * \param lmp pointer to top-level LAMMPS class instance + * \param mode select labelmap using constants from Atom class */ + + template + void bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, + TYPE &nlo, TYPE &nhi, Error *error, LAMMPS *lmp, int mode); + /*! Expand list of arguments when containing fix/compute wildcards * * This function searches the list of arguments in *arg* for strings From c324afeaf1afc243aa36148cfab24a7207a34d99 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 15:50:41 -0400 Subject: [PATCH 114/332] fix/adapt/fep: use bounds_typelabel --- src/FEP/fix_adapt_fep.cpp | 27 ++++++--------------------- src/fix_adapt.cpp | 36 ++++++++---------------------------- 2 files changed, 14 insertions(+), 49 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index f457a12adf..668a3c2260 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,20 +91,10 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, lmp, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -140,13 +130,8 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index d68c5f368a..d1fa4b3312 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,20 +99,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, lmp, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -136,13 +126,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::BOND); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -154,13 +139,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ANGLE); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); From f007be620a1e721875bece17d35679e2b03610c6 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 16:11:36 -0400 Subject: [PATCH 115/332] compute_rdf: direct type label support type label that is the same as the keyword ('cutoff') will break things. if syntax is otherwise 'correct', then will throw a syntax error. perhaps could run through typelabels to check first? --- doc/src/compute_rdf.rst | 22 ++++++++++++---------- src/compute_rdf.cpp | 18 ++++++++++++++---- 2 files changed, 26 insertions(+), 14 deletions(-) diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst index 85e758016e..1330c6f300 100644 --- a/doc/src/compute_rdf.rst +++ b/doc/src/compute_rdf.rst @@ -13,8 +13,8 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * rdf = style name of this compute command * Nbin = number of RDF bins -* itypeN = central atom type for Nth RDF histogram (see asterisk form below) -* jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below) +* itypeN = central atom type for Nth RDF histogram (integer, type label, or asterisk form) +* jtypeN = distribution atom type for Nth RDF histogram (integer, type label, or asterisk form) * zero or more keyword/value pairs may be appended * keyword = *cutoff* @@ -96,14 +96,16 @@ is computed for :math:`g(r)` between all atom types. If one or more pairs are listed, then a separate histogram is generated for each *itype*,\ *jtype* pair. -The *itypeN* and *jtypeN* settings can be specified in one of two -ways. An explicit numeric value can be used, as in the fourth example -above. Or a wild-card asterisk can be used to specify a range of atom -types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If -:math:`N` is the number of atom types, then an asterisk with no numeric values -means all types from 1 to :math:`N`. A leading asterisk means all types from 1 -to n (inclusive). A trailing asterisk means all types from m to :math:`N` -(inclusive). A middle asterisk means all types from m to n (inclusive). +The *itypeN* and *jtypeN* settings can be specified in one of three +ways. One or both of the types in the I,J pair can be a +:doc:`type label `. Or an explicit numeric value can be +used, as in the fourth example above. Or a wild-card asterisk can be used +to specify a range of atom types. This takes the form "\*" or "\*n" or +"m\*" or "m\*n". If :math:`N` is the number of atom types, then an asterisk +with no numeric values means all types from 1 to :math:`N`. A leading +asterisk means all types from 1 to n (inclusive). A trailing asterisk +means all types from m to :math:`N` (inclusive). A middle asterisk means +all types from m to n (inclusive). If both *itypeN* and *jtypeN* are single values, as in the fourth example above, this means that a :math:`g(r)` is computed where atoms of type *itypeN* diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index 89f3c91017..d5639bbb34 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -102,10 +102,20 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : } else { iarg = 4; for (int ipair = 0; ipair < npairs; ipair++) { - utils::bounds(FLERR,arg[iarg],1,atom->ntypes,ilo[ipair],ihi[ipair],error); - utils::bounds(FLERR,arg[iarg+1],1,atom->ntypes,jlo[ipair],jhi[ipair],error); - if (ilo[ipair] > ihi[ipair] || jlo[ipair] > jhi[ipair]) - error->all(FLERR,"Illegal compute rdf command"); + utils::bounds_typelabel(FLERR, arg[iarg], 1, atom->ntypes, ilo[ipair], ihi[ipair], error, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+1], 1, atom->ntypes, jlo[ipair], jhi[ipair], error, lmp, Atom::ATOM); + + // switch i,j if i > j, if wildcards were not used + + if ( (ilo[ipair] == ihi[ipair]) && + (jlo[ipair] == jhi[ipair]) && + (ilo[ipair] > jlo[ipair]) ) { + jlo[ipair] = ihi[ipair]; + ilo[ipair] = jhi[ipair]; + ihi[ipair] = ilo[ipair]; + jhi[ipair] = jlo[ipair]; + } + iarg += 2; } } From fc32826cd7cdf509d34e25747c7a0ff1811ba348 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 16:44:24 -0400 Subject: [PATCH 116/332] more uses of bounds_typelabel --- src/atom.cpp | 10 +++------- src/set.cpp | 6 +----- 2 files changed, 4 insertions(+), 12 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 7edf4760d2..c51be44d1d 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1956,18 +1956,14 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg) if (mass == nullptr) error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style); - char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp); - const std::string str = typestr ? typestr : arg[0]; - delete[] typestr; - int lo, hi; - utils::bounds(file, line, str, 1, ntypes, lo, hi, error); + utils::bounds_typelabel(file, line, arg[0], 1, ntypes, lo, hi, error, lmp, Atom::ATOM); if ((lo < 1) || (hi > ntypes)) - error->all(file, line, "Invalid atom type {} for atom mass", str); + error->all(file, line, "Invalid atom type {} for atom mass", arg[0]); const double value = utils::numeric(FLERR, arg[1], false, lmp); if (value <= 0.0) - error->all(file, line, "Invalid atom mass value {} for type {}", value, str); + error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]); for (int itype = lo; itype <= hi; itype++) { mass[itype] = value; diff --git a/src/set.cpp b/src/set.cpp index 5f06f18a42..1a81cd32ba 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -740,11 +740,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { - delete[] id; - id = typestr; - } - utils::bounds(FLERR,id,1,atom->ntypes,nlo,nhi,error); + utils::bounds_typelabel(FLERR,id,1,atom->ntypes,nlo,nhi,error,lmp,Atom::ATOM); int *type = atom->type; for (int i = 0; i < n; i++) From d1fe92c658dc3c34d84343e7620e6021177949b3 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 17:32:03 -0400 Subject: [PATCH 117/332] charge/regulation: direct type label support --- doc/src/fix_charge_regulation.rst | 11 +++++++---- src/MC/fix_charge_regulation.cpp | 8 ++++---- 2 files changed, 11 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index 091eeae417..fe77deb91e 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -13,8 +13,8 @@ Syntax * ID, group-ID are documented in fix command * charge/regulation = style name of this fix command -* cation_type = atom type of free cations -* anion_type = atom type of free anions +* cation_type = atom type of free cations (integer or type label) +* anion_type = atom type of free anions (integer or type label) * zero or more keyword/value pairs may be appended @@ -27,8 +27,8 @@ Syntax *pIp* value = activity (effective concentration) of free cations (in the -log10 representation) *pIm* value = activity (effective concentration) of free anions (in the -log10 representation) *pKs* value = solvent self-dissociation constant (in the -log10 representation) - *acid_type* = atom type of acid groups - *base_type* = atom type of base groups + *acid_type* = atom type of acid groups (integer or type label) + *base_type* = atom type of base groups (integer or type label) *lunit_nm* value = unit length used by LAMMPS (# in the units of nanometers) *temp* value = temperature *tempfixid* value = fix ID of temperature thermostat @@ -51,6 +51,9 @@ Examples fix chareg all charge/regulation 1 2 acid_type 3 base_type 4 pKa 5.0 pKb 6.0 pH 7.0 pIp 3.0 pIm 3.0 nevery 200 nmc 200 seed 123 tempfixid fT fix chareg all charge/regulation 1 2 pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0 + labelmap atom 1 H+ 2 OH- + fix chareg all charge/regulation H+ OH- pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0 + Description """"""""""" diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 4358513095..cd035781c8 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -97,8 +97,8 @@ FixChargeRegulation::FixChargeRegulation(LAMMPS *lmp, int narg, char **arg) : energy_stored = 0; // necessary to specify the free ion types - cation_type = utils::inumeric(FLERR, arg[3], false, lmp); - anion_type = utils::inumeric(FLERR, arg[4], false, lmp); + cation_type = utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp); + anion_type = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); // set defaults and read optional arguments options(narg - 5, &arg[5]); @@ -1398,11 +1398,11 @@ void FixChargeRegulation::options(int narg, char **arg) { iarg += 2; } else if (strcmp(arg[iarg], "acid_type") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); - acid_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + acid_type = utils::expand_type_int(FLERR, arg[iarg + 1], Atom::ATOM, lmp); iarg += 2; } else if (strcmp(arg[iarg], "base_type") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); - base_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + base_type = utils::expand_type_int(FLERR, arg[iarg + 1], Atom::ATOM, lmp); iarg += 2; } else if (strcmp(arg[iarg], "pH") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); From def7c40ece1fd064c9db6d9cd5db1f585c40e781 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 18:40:48 -0400 Subject: [PATCH 118/332] add citeme --- src/label_map.cpp | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/src/label_map.cpp b/src/label_map.cpp index 67b1ae480d..52bf3f92f2 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -14,6 +14,7 @@ #include "label_map.h" #include "atom.h" +#include "citeme.h" #include "comm.h" #include "error.h" #include "force.h" @@ -22,6 +23,19 @@ using namespace LAMMPS_NS; +static const char cite_type_label_framework[] = + "Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419\n\n" + "@Article{Gissinger24,\n" + " author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi," + " Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},\n" + " title = {Type Label Framework for Bonded Force Fields in LAMMPS},\n" + " journal = {J. Phys. Chem. B},\n" + " year = 2024,\n" + " volume = 128,\n" + " number = 13,\n" + " pages = {3282–-3297}\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nangletypes, @@ -30,6 +44,8 @@ LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nanglety natomtypes(_natomtypes), nbondtypes(_nbondtypes), nangletypes(_nangletypes), ndihedraltypes(_ndihedraltypes), nimpropertypes(_nimpropertypes) { + if (lmp->citeme) lmp->citeme->add(cite_type_label_framework); + lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper = nullptr; reset_type_labels(); From 4302d658113059d4222c9d8503c31de0b89aeb3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2024 20:19:50 -0400 Subject: [PATCH 119/332] fix spelling --- doc/src/pair_uf3.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index d89fdb21bf..ce07e2206f 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -75,7 +75,7 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements pair_style uf3 3 pair_coeff * * AB.uf3 A B -The AB.uf3 file should conatin all two-body (A-A, A-B, B-B) and three-body +The AB.uf3 file should contain all two-body (A-A, A-B, B-B) and three-body (A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B). If a value of "2" is specified in the :code:`pair_style uf3` command, From 17c099488af08e7b57e32438730b4326cdcaaa2b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2024 20:20:03 -0400 Subject: [PATCH 120/332] remove unused variables --- src/replicate.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/replicate.cpp b/src/replicate.cpp index e07c7d9a26..4773b731bc 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -45,7 +45,7 @@ Replicate::Replicate(LAMMPS *lmp) : Command(lmp) {} void Replicate::command(int narg, char **arg) { - int i,j,m,n; + int i,n; if (domain->box_exist == 0) error->all(FLERR,"Replicate command before simulation box is defined"); From 1f52d1769de6b64901778d1ed9a8fe2999beeae5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2024 20:29:20 -0400 Subject: [PATCH 121/332] update ML-UF3 example --- examples/PACKAGES/uf3/Nb.uf3 | 1 + examples/PACKAGES/uf3/README.md | 4 - examples/PACKAGES/uf3/W_W.uf3 | 7 -- examples/PACKAGES/uf3/W_W_W.uf3 | 89 ------------- examples/PACKAGES/uf3/in.uf3.3b.W | 47 ------- .../PACKAGES/uf3/{in.uf3.2b.W => in.uf3.Nb} | 8 +- .../PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 | 118 ++++++++++++++++++ .../PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 | 118 ++++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 117 ----------------- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 117 ----------------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 117 ----------------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 117 ----------------- 12 files changed, 241 insertions(+), 619 deletions(-) create mode 120000 examples/PACKAGES/uf3/Nb.uf3 delete mode 100644 examples/PACKAGES/uf3/README.md delete mode 100644 examples/PACKAGES/uf3/W_W.uf3 delete mode 100644 examples/PACKAGES/uf3/W_W_W.uf3 delete mode 100644 examples/PACKAGES/uf3/in.uf3.3b.W rename examples/PACKAGES/uf3/{in.uf3.2b.W => in.uf3.Nb} (88%) create mode 100644 examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 create mode 100644 examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 diff --git a/examples/PACKAGES/uf3/Nb.uf3 b/examples/PACKAGES/uf3/Nb.uf3 new file mode 120000 index 0000000000..cb0fdd480d --- /dev/null +++ b/examples/PACKAGES/uf3/Nb.uf3 @@ -0,0 +1 @@ +../../../potentials/Nb.uf3 \ No newline at end of file diff --git a/examples/PACKAGES/uf3/README.md b/examples/PACKAGES/uf3/README.md deleted file mode 100644 index cfbe0b6cc2..0000000000 --- a/examples/PACKAGES/uf3/README.md +++ /dev/null @@ -1,4 +0,0 @@ -This directory contains a variety of tests for the ML-UF3 package. These include: - -in.uf3.3b.W # UF3 2-body and 3-body potential -in.uf3.2b.W # UF3 2-body potential diff --git a/examples/PACKAGES/uf3/W_W.uf3 b/examples/PACKAGES/uf3/W_W.uf3 deleted file mode 100644 index 4197457323..0000000000 --- a/examples/PACKAGES/uf3/W_W.uf3 +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT -2B 0 3 uk -5.5 22 -0.001 0.001 0.001 0.001 0.36759999999999998 0.73419999999999996 1.1007999999999998 1.4673999999999998 1.8339999999999999 2.2005999999999997 2.5671999999999997 2.9337999999999997 3.3003999999999998 3.6669999999999998 4.0335999999999999 4.4001999999999999 4.7667999999999999 5.1334 5.5 5.5 5.5 5.5 -18 -85.256465889606673 85.256465889606673 60.118514370108457 39.372994322346095 23.019905746319598 11.095292589050336 2.5770289203919474 -0.21591409154943711 -0.41582603147952274 -0.29361205978352245 -0.23467230507950282 -0.13083777191249607 -0.031024404500506326 -0.059144784016542738 -0.037145211195670137 0 0 0 -# diff --git a/examples/PACKAGES/uf3/W_W_W.uf3 b/examples/PACKAGES/uf3/W_W_W.uf3 deleted file mode 100644 index b0b9fd5542..0000000000 --- a/examples/PACKAGES/uf3/W_W_W.uf3 +++ /dev/null @@ -1,89 +0,0 @@ -#UF3 POT -3B 0 3 uk -7.0 3.5 3.5 19 13 13 -1.5 1.5 1.5 1.5 1.9583333333333333 2.4166666666666665 2.875 3.333333333333333 3.7916666666666665 4.25 4.708333333333333 5.1666666666666661 5.625 6.083333333333333 6.5416666666666661 7 7 7 7 -1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 -1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 -9 9 15 --1.0025267383014886e-06 1.627666892216261e-10 8.48457178601592e-09 1.0410120456668556e-08 1.1330088302187643e-06 1.4224457260740182e-05 3.749471162873949e-05 3.695233634472074e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.922778833696604e-05 -1.0222423928319826e-06 -4.8075020979943344e-05 -3.8518708184701e-05 -9.794643241404816e-06 -5.109554485113297e-07 -4.104591531909916e-10 5.419385825688335e-09 2.3261619203718816e-06 0.0 0.0 0.0 0.0 0.0 0.0 -2.829068261701631e-05 3.3565662462635585e-05 -4.4282774329572976e-05 5.3019338472701156e-05 1.656981200092865e-05 5.764723793849365e-06 8.90212763080714e-06 -1.266718085517006e-06 2.431925564724538e-06 -3.3416793274446366e-07 0.0 0.0 0.0 0.0 0.0 -9.661425891180097e-09 1.1180525909838732e-07 7.372128540386131e-06 9.39083445715028e-06 1.0838653682096786e-05 9.806075321172179e-05 7.23071321840456e-05 0.00011393368280907902 7.532201192649856e-05 1.4915718900782886e-05 0.0 0.0 0.0 0.0 0.0 -4.674109331563019e-07 -5.406616138544008e-09 2.0217516565542138e-08 5.815480232140697e-06 2.377543599749233e-05 4.214830983861595e-05 -7.397778428926203e-05 7.061700585974997e-05 3.398811616466058e-05 3.0440209444922143e-05 0.00013514584901612643 0.0 0.0 0.0 0.0 --2.18344999249825e-05 -0.00011697904895508256 -5.553581955175406e-06 2.658838454117769e-08 1.2146153008512734e-05 1.918298817375017e-05 5.40154814815751e-05 1.2944187401636162e-05 3.710536690671586e-05 1.6795050072301748e-05 -7.229556489685409e-06 8.543467581763247e-06 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.922778833696604e-05 -1.0222423928319826e-06 -4.8075020979943344e-05 -3.8518708184701e-05 -9.794643241404816e-06 -5.109554485113297e-07 -4.104591531909916e-10 5.419385825688335e-09 2.3261619203718816e-06 0.0 0.0 0.0 0.0 0.0 0.0 -4.7777593982974866e-05 2.1830415880551608e-05 -8.74161436707018e-06 7.718518436280754e-09 3.872620009304499e-06 2.2808275890118977e-05 4.9693195966817054e-05 -5.792733170014431e-06 4.574471594251372e-05 -2.840624725005251e-05 0.0 0.0 0.0 0.0 0.0 --2.983543176137801e-05 4.9033674735689904e-05 4.195810226183578e-05 0.00010403045298571696 0.0003809288520722337 3.373314734861335e-05 1.0875278462846613e-05 2.680082116524925e-05 2.6236988936225364e-05 3.6338704048890435e-06 0.0 0.0 0.0 0.0 0.0 -2.1399512390776296e-05 2.7931318963336216e-05 1.601611374550643e-05 0.0011462578563508437 0.0020096052304490785 0.0010339536769749804 0.001014125101157229 0.00021102390605096824 -9.581571365103867e-06 -2.280019726143644e-05 3.57351467975471e-07 0.0 0.0 0.0 0.0 -6.2467013661098965e-06 2.658299496065299e-05 0.0007087760404542255 -0.002278488280232273 -0.007044271575650293 0.0038614975616579586 0.009260853457130498 -0.0010473278276317726 -8.516349321648054e-05 0.00020262630262751473 1.3414729868362445e-06 7.953262907187799e-08 0.0 0.0 0.0 -2.3603382351924323e-06 7.146280072503116e-05 0.0012361202483760594 -0.005734465078354871 -0.017135562936976125 -0.0016664758722632735 0.010195949308015286 -0.005412690557758046 -0.0029107216230642853 -0.0007612908343076258 -0.00013449226099999524 2.1468761472671134e-05 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2.829068261701631e-05 3.3565662462635585e-05 -4.4282774329572976e-05 5.3019338472701156e-05 1.656981200092865e-05 5.764723793849365e-06 8.90212763080714e-06 -1.266718085517006e-06 2.431925564724538e-06 -3.3416793274446366e-07 0.0 0.0 0.0 0.0 0.0 --2.983543176137801e-05 4.9033674735689904e-05 4.195810226183578e-05 0.00010403045298571696 0.0003809288520722337 3.373314734861335e-05 1.0875278462846613e-05 2.680082116524925e-05 2.6236988936225364e-05 3.6338704048890435e-06 0.0 0.0 0.0 0.0 0.0 -4.805582975622838e-05 3.5904852202535306e-05 0.0001861581391418004 0.011742061168666256 0.024776619721352023 0.009905830782079064 0.001165275555230131 0.0004071734306161239 0.00037033988296356686 4.258576293935207e-05 -1.0503156955159468e-06 0.0 0.0 0.0 0.0 --5.680777858210279e-07 7.084011901144194e-05 0.0050124193537796876 0.1029510036679177 0.24007141064120838 0.17886074568759117 0.03778564255583381 -0.01538608134214139 -0.01488601265585909 -0.005013137591006775 1.477967512985198e-07 2.827576677896298e-05 0.0 0.0 0.0 -3.4701391129480595e-05 0.005680635772167662 0.07108357438929552 0.18745843365735923 0.18473391598372302 0.2461411417071668 -0.005111666129467331 -0.24038059036230178 -0.19258370027930355 -0.048958604017684836 -0.0025501911244683846 -4.982008439539256e-06 0.0 0.0 0.0 -1.8054960278101902e-05 0.011611823828717463 0.14139350699353365 0.1678085431015684 -0.22152577092526715 0.26507903411379746 0.08279760718466518 0.02879361559120084 0.04448600527937973 -0.006339073225905362 0.012182164968354765 -0.0016647733469859114 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -9.661425891180097e-09 1.1180525909838732e-07 7.372128540386131e-06 9.39083445715028e-06 1.0838653682096786e-05 9.806075321172179e-05 7.23071321840456e-05 0.00011393368280907902 7.532201192649856e-05 1.4915718900782886e-05 0.0 0.0 0.0 0.0 0.0 -2.1399512390776296e-05 2.7931318963336216e-05 1.601611374550643e-05 0.0011462578563508437 0.0020096052304490785 0.0010339536769749804 0.001014125101157229 0.00021102390605096824 -9.581571365103867e-06 -2.280019726143644e-05 3.57351467975471e-07 0.0 0.0 0.0 0.0 --5.680777858210279e-07 7.084011901144194e-05 0.0050124193537796876 0.1029510036679177 0.24007141064120838 0.17886074568759117 0.03778564255583381 -0.01538608134214139 -0.01488601265585909 -0.005013137591006775 1.477967512985198e-07 2.827576677896298e-05 0.0 0.0 0.0 -3.224364873093737e-05 0.0005926077146340155 0.03682711928362166 0.046898795979650645 0.054125869772576704 0.49020499621758107 0.3614418794239106 0.569703720925391 0.37654073726442117 0.07453613145477757 0.002320760953344357 -4.1320810202123745e-05 0.0 0.0 0.0 -7.181321030642065e-05 0.029059269505937943 0.11884075783303522 0.21076878762972284 -0.36996025259611676 0.35312700844142586 0.16990097184555128 0.15210775765373416 0.6757140775652752 -0.10922320044264704 -0.5849697059462919 -0.027759887396949002 0.0 0.0 0.0 -9.734779590447442e-05 0.06072685888500135 0.09586373042400446 0.2700889438647233 0.06469057221256519 0.1854847883254132 0.08392153868089386 -0.03626027544891736 0.04232832520121794 0.23849583983886427 0.10911730115168922 -0.04380214407208333 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.674109331563019e-07 -5.406616138544008e-09 2.0217516565542138e-08 5.815480232140697e-06 2.377543599749233e-05 4.214830983861595e-05 -7.397778428926203e-05 7.061700585974997e-05 3.398811616466058e-05 3.0440209444922143e-05 0.00013514584901612643 0.0 0.0 0.0 0.0 -6.2467013661098965e-06 2.658299496065299e-05 0.0007087760404542255 -0.002278488280232273 -0.007044271575650293 0.0038614975616579586 0.009260853457130498 -0.0010473278276317726 -8.516349321648054e-05 0.00020262630262751473 1.3414729868362445e-06 7.953262907187799e-08 0.0 0.0 0.0 -3.4701391129480595e-05 0.005680635772167662 0.07108357438929552 0.18745843365735923 0.18473391598372302 0.2461411417071668 -0.005111666129467331 -0.24038059036230178 -0.19258370027930355 -0.048958604017684836 -0.0025501911244683846 -4.982008439539256e-06 0.0 0.0 0.0 -7.181321030642065e-05 0.029059269505937943 0.11884075783303522 0.21076878762972284 -0.36996025259611676 0.35312700844142586 0.16990097184555128 0.15210775765373416 0.6757140775652752 -0.10922320044264704 -0.5849697059462919 -0.027759887396949002 0.0 0.0 0.0 -3.8792902483003914e-05 0.01940944659869733 0.11401272918676479 0.24845559032094336 -0.029040137137018487 0.22760022061135138 -0.14408030764137164 -0.1502303415258775 0.24414290246285578 0.20048840049956973 -0.3098919852331769 0.38455675655513366 0.0 0.0 0.0 -0.0001449154156948679 0.05388868537335966 0.1340445791122114 0.1304729995514306 0.02041924003827766 0.11401975265164792 0.13440972558465583 -0.056806908474571434 0.03945347719095876 0.02504259931146615 0.04957547514580214 0.01854515348232565 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 --2.18344999249825e-05 -0.00011697904895508256 -5.553581955175406e-06 2.658838454117769e-08 1.2146153008512734e-05 1.918298817375017e-05 5.40154814815751e-05 1.2944187401636162e-05 3.710536690671586e-05 1.6795050072301748e-05 -7.229556489685409e-06 8.543467581763247e-06 0.0 0.0 0.0 -2.3603382351924323e-06 7.146280072503116e-05 0.0012361202483760594 -0.005734465078354871 -0.017135562936976125 -0.0016664758722632735 0.010195949308015286 -0.005412690557758046 -0.0029107216230642853 -0.0007612908343076258 -0.00013449226099999524 2.1468761472671134e-05 0.0 0.0 0.0 -1.8054960278101902e-05 0.011611823828717463 0.14139350699353365 0.1678085431015684 -0.22152577092526715 0.26507903411379746 0.08279760718466518 0.02879361559120084 0.04448600527937973 -0.006339073225905362 0.012182164968354765 -0.0016647733469859114 0.0 0.0 0.0 -9.734779590447442e-05 0.06072685888500135 0.09586373042400446 0.2700889438647233 0.06469057221256519 0.1854847883254132 0.08392153868089386 -0.03626027544891736 0.04232832520121794 0.23849583983886427 0.10911730115168922 -0.04380214407208333 0.0 0.0 0.0 -0.0001449154156948679 0.05388868537335966 0.1340445791122114 0.1304729995514306 0.02041924003827766 0.11401975265164792 0.13440972558465583 -0.056806908474571434 0.03945347719095876 0.02504259931146615 0.04957547514580214 0.01854515348232565 0.0 0.0 0.0 -5.588250079169304e-05 -0.012017079745903034 -0.0008295411205340048 0.00043274236043781584 0.036933605134660964 -0.017759680455812197 0.15248826375477179 -0.022974467887332546 0.005116007779072725 -0.01249692329646853 -0.12288470938617652 0.022731129576009593 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -# diff --git a/examples/PACKAGES/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W deleted file mode 100644 index 9ca29293b5..0000000000 --- a/examples/PACKAGES/uf3/in.uf3.3b.W +++ /dev/null @@ -1,47 +0,0 @@ -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable ny equal ${nrep} -variable nz equal ${nrep} - -boundary p p p - -lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 3 -pair_coeff 1 1 W_W.uf3 -pair_coeff 3b 1 1 1 W_W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} diff --git a/examples/PACKAGES/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.Nb similarity index 88% rename from examples/PACKAGES/uf3/in.uf3.2b.W rename to examples/PACKAGES/uf3/in.uf3.Nb index bff3529e9c..19b37ccc0b 100644 --- a/examples/PACKAGES/uf3/in.uf3.2b.W +++ b/examples/PACKAGES/uf3/in.uf3.Nb @@ -4,7 +4,7 @@ variable nsteps index 100 variable nrep equal 4 -variable a equal 3.187 +variable a equal 3.3005 units metal # generate the box and atom positions using a BCC lattice @@ -20,12 +20,12 @@ region box block 0 ${nx} 0 ${ny} 0 ${nz} create_box 1 box create_atoms 1 box -mass 1 183.84 +mass 1 92.906 # # ============= set pair style -pair_style uf3 2 -pair_coeff 1 1 W_W.uf3 +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb # # ============= Setup output diff --git a/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 new file mode 100644 index 0000000000..0c9c0bffa2 --- /dev/null +++ b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 @@ -0,0 +1,118 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.3005 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.3005 +Lattice spacing in x,y,z = 3.3005 3.3005 3.3005 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.202 13.202 13.202) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202) + create_atoms CPU = 0.000 seconds + +mass 1 92.906 + +# # ============= set pair style + +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb +Reading potential file Nb.uf3 with DATE: 2024-04-02 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.4256832 0 -4.3872081 90756.437 + 10 294.36659 -4.4249607 0 -4.3872081 91006.427 + 20 277.9021 -4.422849 0 -4.387208 91716.126 + 30 251.88303 -4.4195119 0 -4.3872078 92789.12 + 40 218.42803 -4.4152211 0 -4.3872076 94118.45 + 50 180.40641 -4.4103445 0 -4.3872073 95579.009 + 60 141.2326 -4.4053202 0 -4.3872071 97031.816 + 70 104.54429 -4.4006146 0 -4.3872068 98332.882 + 80 73.787889 -4.3966699 0 -4.3872066 99351.332 + 90 51.759956 -4.3938446 0 -4.3872064 99992.934 + 100 40.209821 -4.3923633 0 -4.3872064 100211.98 +Loop time of 0.385575 on 1 procs for 100 steps with 128 atoms + +Performance: 11.204 ns/day, 2.142 hours/ns, 259.353 timesteps/s, 33.197 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.38403 | 0.38403 | 0.38403 | 0.0 | 99.60 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00090609 | 0.00090609 | 0.00090609 | 0.0 | 0.23 +Output | 0.00017626 | 0.00017626 | 0.00017626 | 0.0 | 0.05 +Modify | 0.00018204 | 0.00018204 | 0.00018204 | 0.0 | 0.05 +Other | | 0.0002795 | | | 0.07 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1601 ave 1601 max 1601 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 21504 ave 21504 max 21504 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21504 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 new file mode 100644 index 0000000000..cd46d8da14 --- /dev/null +++ b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 @@ -0,0 +1,118 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.3005 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.3005 +Lattice spacing in x,y,z = 3.3005 3.3005 3.3005 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.202 13.202 13.202) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202) + create_atoms CPU = 0.001 seconds + +mass 1 92.906 + +# # ============= set pair style + +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb +Reading potential file Nb.uf3 with DATE: 2024-04-02 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.351 | 3.351 | 3.351 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.4256832 0 -4.3872081 90756.437 + 10 294.36659 -4.4249607 0 -4.3872081 91006.427 + 20 277.9021 -4.422849 0 -4.387208 91716.126 + 30 251.88303 -4.4195119 0 -4.3872078 92789.12 + 40 218.42803 -4.4152211 0 -4.3872076 94118.45 + 50 180.40641 -4.4103445 0 -4.3872073 95579.009 + 60 141.2326 -4.4053202 0 -4.3872071 97031.816 + 70 104.54429 -4.4006146 0 -4.3872068 98332.882 + 80 73.787889 -4.3966699 0 -4.3872066 99351.332 + 90 51.759956 -4.3938446 0 -4.3872064 99992.934 + 100 40.209821 -4.3923633 0 -4.3872064 100211.98 +Loop time of 0.11881 on 4 procs for 100 steps with 128 atoms + +Performance: 36.361 ns/day, 0.660 hours/ns, 841.679 timesteps/s, 107.735 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10673 | 0.10875 | 0.11236 | 0.7 | 91.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0057324 | 0.0093477 | 0.011375 | 2.4 | 7.87 +Output | 0.00016629 | 0.00018236 | 0.00022483 | 0.0 | 0.15 +Modify | 9.4948e-05 | 0.00010621 | 0.00012066 | 0.0 | 0.09 +Other | | 0.0004263 | | | 0.36 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1049 ave 1049 max 1049 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 5376 ave 5376 max 5376 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21504 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 deleted file mode 100644 index 743e1a1e97..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 2 -pair_coeff 1 1 W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.9097145 0 -4.8712394 -398022.13 - 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 - 20 289.88359 -4.908417 0 -4.8712393 -397922.72 - 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 - 40 261.57286 -4.904786 0 -4.8712392 -397731.28 - 50 242.14207 -4.902294 0 -4.8712392 -397640.01 - 60 220.31079 -4.899494 0 -4.8712391 -397572.33 - 70 197.03391 -4.8965087 0 -4.871239 -397551.93 - 80 173.31044 -4.893466 0 -4.8712389 -397601.62 - 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 - 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0333361 on 1 procs for 100 steps with 128 atoms - -Performance: 129.589 ns/day, 0.185 hours/ns, 2999.749 timesteps/s, 383.968 katom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 96.61 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00067389 | 0.00067389 | 0.00067389 | 0.0 | 2.02 -Output | 9.6021e-05 | 9.6021e-05 | 9.6021e-05 | 0.0 | 0.29 -Modify | 0.00019596 | 0.00019596 | 0.00019596 | 0.0 | 0.59 -Other | | 0.0001652 | | | 0.50 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1113 ave 1113 max 1113 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 8192 ave 8192 max 8192 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 deleted file mode 100644 index 3814e71f4e..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 2 -pair_coeff 1 1 W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.9097145 0 -4.8712394 -398022.13 - 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 - 20 289.88359 -4.908417 0 -4.8712393 -397922.72 - 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 - 40 261.57286 -4.904786 0 -4.8712392 -397731.28 - 50 242.14207 -4.902294 0 -4.8712392 -397640.01 - 60 220.31079 -4.899494 0 -4.8712391 -397572.33 - 70 197.03391 -4.8965087 0 -4.871239 -397551.93 - 80 173.31044 -4.893466 0 -4.8712389 -397601.62 - 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 - 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0147453 on 4 procs for 100 steps with 128 atoms - -Performance: 292.975 ns/day, 0.082 hours/ns, 6781.825 timesteps/s, 868.074 katom-step/s -96.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0086489 | 0.010103 | 0.0115 | 1.4 | 68.52 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0027662 | 0.0041052 | 0.0055079 | 2.1 | 27.84 -Output | 0.00012555 | 0.0001367 | 0.00015958 | 0.0 | 0.93 -Modify | 6.4367e-05 | 7.9187e-05 | 9.3374e-05 | 0.0 | 0.54 -Other | | 0.000321 | | | 2.18 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 697 ave 697 max 697 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2048 ave 2048 max 2048 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 deleted file mode 100644 index 014ef3df49..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 3 -pair_coeff 1 1 W_W.uf3 -pair_coeff 3b 1 1 1 W_W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.3916353 0 -4.3531602 -21224 - 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 - 20 272.60651 -4.3881219 0 -4.35316 -21038.525 - 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 - 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 - 50 159.06853 -4.3735596 0 -4.353159 -19996.634 - 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 - 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 - 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 - 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 - 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.48771 on 1 procs for 100 steps with 128 atoms - -Performance: 8.858 ns/day, 2.709 hours/ns, 205.040 timesteps/s, 26.245 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 99.70 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00078 | 0.00078 | 0.00078 | 0.0 | 0.16 -Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.04 -Modify | 0.00020794 | 0.00020794 | 0.00020794 | 0.0 | 0.04 -Other | | 0.0002902 | | | 0.06 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1113 ave 1113 max 1113 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 8192 ave 8192 max 8192 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 deleted file mode 100644 index 3dfbf8e5d7..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 3 -pair_coeff 1 1 W_W.uf3 -pair_coeff 3b 1 1 1 W_W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.3916353 0 -4.3531602 -21224 - 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 - 20 272.60651 -4.3881219 0 -4.35316 -21038.525 - 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 - 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 - 50 159.06853 -4.3735596 0 -4.353159 -19996.634 - 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 - 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 - 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 - 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 - 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.2463 on 4 procs for 100 steps with 128 atoms - -Performance: 17.540 ns/day, 1.368 hours/ns, 406.010 timesteps/s, 51.969 katom-step/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.12087 | 0.18077 | 0.24119 | 13.8 | 73.39 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0041617 | 0.064599 | 0.12453 | 23.1 | 26.23 -Output | 0.00029596 | 0.00031702 | 0.00036352 | 0.0 | 0.13 -Modify | 0.00012969 | 0.00013491 | 0.00014544 | 0.0 | 0.05 -Other | | 0.00048 | | | 0.19 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 697 ave 697 max 697 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2048 ave 2048 max 2048 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 From 59ce8c966c75f28d499ada57cd4af4a65f83a6cd Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 15:24:36 +0100 Subject: [PATCH 122/332] Corrected energy for capped force potential --- src/CG-DNA/bond_oxdna_fene.cpp | 35 +++++++++++++++++++++++++--------- 1 file changed, 26 insertions(+), 9 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 39444a738a..7f505817f7 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,6 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; + const double rlogarg_min = 0.1; ebond = 0.0; ev_init(eflag, vflag); @@ -219,14 +220,34 @@ void BondOxdnaFene::compute(int eflag, int vflag) Deltasq = Delta[type] * Delta[type]; rlogarg = 1.0 - rr0sq / Deltasq; - // if r -> Delta, then rlogarg < 0.0 which is an error - // issue a warning and reset rlogarg = epsilon - // if r > 2*Delta something serious is wrong, abort + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg); + } - if (rlogarg < 0.1) { + if (rlogarg < rlogarg_min) { + // if r-r0 -> Delta, then rlogarg < 0.0 which is an error + // issue warning and reset rlogarg = rlogarg_min to cap force to + // F_max = F(r_max) = F(r_min) = F(r_0 +/- Delta*sqrt(1-rlogarg_min)) error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); - rlogarg = 0.1; + rlogarg = rlogarg_min; + + // energy of capped force potential if r > r_max and r < r_min + if (eflag) { + // if overstretched E(r) = E(r_max) + F_max * (r-r_max) + if (r > r0[type]) { + ebond = -0.5 * k[type] * log(rlogarg) + + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + (r - r0[type] - Delta[type] * sqrt(1.0-rlogarg)); + } + // if overcompressed E(r) = E(r_min) + F_max * (r_min - r) + if (r < r0[type]) { + ebond = -0.5 * k[type] * log(rlogarg) + + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + (r0[type] - Delta[type] * sqrt(1.0-rlogarg) - r); + } + } } fbond = -k[type] * rr0 / rlogarg / Deltasq / r; @@ -234,10 +255,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) delf[1] = delr[1] * fbond; delf[2] = delr[2] * fbond; - // energy - - if (eflag) { ebond = -0.5 * k[type] * log(rlogarg); } - // apply force and torque to each of 2 atoms if (newton_bond || a < nlocal) { From 0e9c3fb768baf0fa24dd40f98f078da66c7dca5c Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 15:26:58 +0100 Subject: [PATCH 123/332] Updated test script --- examples/PACKAGES/cgdna/examples/test.sh | 110 +++++++++++------------ 1 file changed, 55 insertions(+), 55 deletions(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 152047b94b..61c6855436 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -1,6 +1,6 @@ #! /bin/bash -DATE='14Dec21' +DATE='15May24' TOL=1e-8 LMPDIR=/Users/ohenrich/Work/code/lammps @@ -26,28 +26,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex1 . cp ../data.duplex1 . - mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -61,28 +61,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -96,28 +96,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex1 . cp ../data.duplex1 . - mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -131,28 +131,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -166,28 +166,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex3 . cp ../data.duplex3 . - mpirun -np 1 ./lmp_mpi < in.duplex3 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex3 > /dev/null mv log.lammps log.$DATE.duplex3.g++.1 grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex3 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex3 > /dev/null mv log.lammps log.$DATE.duplex3.g++.4 grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -203,52 +203,52 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../data.duplex4.4type . cp ../data.duplex4.8type . - mpirun -np 1 ./lmp_mpi < in.duplex4.4type > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex4.4type > /dev/null mv log.lammps log.$DATE.duplex4.4type.g++.1 grep etot log.$DATE.duplex4.4type.g++.1 > e_test.4type.1.dat grep etot ../log*4type*1 > e_old.4type.1.dat - ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat + ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 4 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task 4 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex4.4type > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex4.4type > /dev/null mv log.lammps log.$DATE.duplex4.4type.g++.4 grep etot log.$DATE.duplex4.4type.g++.4 > e_test.4type.4.dat grep etot ../log*4type*4 > e_old.4type.4.dat - ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat + ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 4 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks 4 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 1 ./lmp_mpi < in.duplex4.8type > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex4.8type > /dev/null mv log.lammps log.$DATE.duplex4.8type.g++.1 grep etot log.$DATE.duplex4.8type.g++.1 > e_test.8type.1.dat grep etot ../log*8type*1 > e_old.8type.1.dat - ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat + ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 8 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task 8 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex4.8type > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex4.8type > /dev/null mv log.lammps log.$DATE.duplex4.8type.g++.4 grep etot log.$DATE.duplex4.8type.g++.4 > e_test.8type.4.dat grep etot ../log*8type*4 > e_old.8type.4.dat - ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat + ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 8 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks 8 types FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -262,28 +262,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.dsring . cp ../data.dsring . - mpirun -np 1 ./lmp_mpi < in.dsring > /dev/null + mpirun -np 1 ./lmp_mpi -in in.dsring > /dev/null mv log.lammps log.$DATE.dsring.g++.1 grep etot log.$DATE.dsring.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.dsring > /dev/null + mpirun -np 4 ./lmp_mpi -in in.dsring > /dev/null mv log.lammps log.$DATE.dsring.g++.4 grep etot log.$DATE.dsring.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -297,28 +297,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### From a7fe12cd7b0bb79216a939023a72a36ee1a0dfc6 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 16:07:59 +0100 Subject: [PATCH 124/332] Reformatting --- examples/PACKAGES/cgdna/examples/test.sh | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 61c6855436..d7c0fe825d 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -18,7 +18,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then make -j8 mpi | tee -a $EXDIR/test.log ###################################################### - echo '# Running oxDNA duplex1 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA duplex1 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex1 mkdir test cd test @@ -53,7 +53,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex2 mkdir test cd test @@ -88,7 +88,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 duplex1 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex1 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex1 mkdir test cd test @@ -123,7 +123,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex2 mkdir test cd test @@ -158,7 +158,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 duplex3 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex3 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex3 mkdir test cd test @@ -193,7 +193,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 unique_bp test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 unique_bp test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/unique_bp mkdir test cd test @@ -254,7 +254,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 dsring test' | tee -a $EXDIR/test.log + printf'\n# Running oxDNA2 dsring test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/dsring mkdir test cd test @@ -289,7 +289,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxRNA2 duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxRNA2 duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxRNA2/duplex2 mkdir test cd test From 17e0e785ab610723860940ad350c48e19aa71f07 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 16:45:52 +0100 Subject: [PATCH 125/332] Corrected typo --- examples/PACKAGES/cgdna/examples/test.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index d7c0fe825d..053d957da7 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -254,7 +254,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - printf'\n# Running oxDNA2 dsring test\n' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 dsring test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/dsring mkdir test cd test From c0daa9550a30dbdaa7a50ab8a6545cad851e06f0 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 16:47:44 +0100 Subject: [PATCH 126/332] Reformatting --- examples/PACKAGES/cgdna/examples/test.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 053d957da7..0cdc4d8d19 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -322,6 +322,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then fi ###################################################### + echo echo '# Done' | tee -a $EXDIR/test.log elif [ $# -eq 1 ] && [ $1 = clean ]; then From 5d98c073a48f23ca07acc26c9d8fc75fbbcde300 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 21:25:08 +0100 Subject: [PATCH 127/332] Capped force debugging completed --- src/CG-DNA/bond_oxdna_fene.cpp | 34 ++++++++++++++++++++-------------- 1 file changed, 20 insertions(+), 14 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 7f505817f7..ef5de43a2c 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,7 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; - const double rlogarg_min = 0.1; + const double rlogarg_min = 0.7; ebond = 0.0; ev_init(eflag, vflag); @@ -225,29 +225,35 @@ void BondOxdnaFene::compute(int eflag, int vflag) ebond = -0.5 * k[type] * log(rlogarg); } + // switching to capped force for r-r0 -> Delta, i.e. + // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR + // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { - // if r-r0 -> Delta, then rlogarg < 0.0 which is an error - // issue warning and reset rlogarg = rlogarg_min to cap force to - // F_max = F(r_max) = F(r_min) = F(r_0 +/- Delta*sqrt(1-rlogarg_min)) + + // issue warning, reset rlogarg and rr0 to cap force to error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); rlogarg = rlogarg_min; - // energy of capped force potential if r > r_max and r < r_min - if (eflag) { - // if overstretched E(r) = E(r_max) + F_max * (r-r_max) - if (r > r0[type]) { - ebond = -0.5 * k[type] * log(rlogarg) + - k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + // if overstretched F(r)=F(r_max)=F_max, E(r)=E(r_max)+F_max*(r-r_max) + if (r > r0[type]) { + rr0 = Delta[type]*sqrt(1.0-rlogarg); + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg) + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * (r - r0[type] - Delta[type] * sqrt(1.0-rlogarg)); } - // if overcompressed E(r) = E(r_min) + F_max * (r_min - r) - if (r < r0[type]) { - ebond = -0.5 * k[type] * log(rlogarg) + - k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + } + // if overcompressed F(r)=F(r_min)=F_max, E(r)=E(r_min)+F_max*(r-r_min) + else if (r < r0[type]) { + rr0 = -Delta[type]*sqrt(1.0-rlogarg); + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg) + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * (r0[type] - Delta[type] * sqrt(1.0-rlogarg) - r); } } + } fbond = -k[type] * rr0 / rlogarg / Deltasq / r; From b31071e18fa0b1d7f65bcdddc2fb94991be25487 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 22:03:56 +0100 Subject: [PATCH 128/332] Removed exit status bug --- examples/PACKAGES/cgdna/examples/test.sh | 36 ++++++++++++------------ 1 file changed, 18 insertions(+), 18 deletions(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 0cdc4d8d19..2d03dd522b 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -30,7 +30,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -42,7 +42,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -65,7 +65,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -77,7 +77,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -100,7 +100,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -112,7 +112,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -135,7 +135,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -147,7 +147,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -170,7 +170,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex3.g++.1 grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -182,7 +182,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex3.g++.4 grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -207,7 +207,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.4type.g++.1 grep etot log.$DATE.duplex4.4type.g++.1 > e_test.4type.1.dat grep etot ../log*4type*1 > e_old.4type.1.dat - ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log @@ -219,7 +219,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.4type.g++.4 grep etot log.$DATE.duplex4.4type.g++.4 > e_test.4type.4.dat grep etot ../log*4type*4 > e_old.4type.4.dat - ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log @@ -231,7 +231,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.8type.g++.1 grep etot log.$DATE.duplex4.8type.g++.1 > e_test.8type.1.dat grep etot ../log*8type*1 > e_old.8type.1.dat - ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log @@ -243,7 +243,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.8type.g++.4 grep etot log.$DATE.duplex4.8type.g++.4 > e_test.8type.4.dat grep etot ../log*8type*4 > e_old.8type.4.dat - ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log @@ -266,7 +266,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.dsring.g++.1 grep etot log.$DATE.dsring.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -278,7 +278,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.dsring.g++.4 grep etot log.$DATE.dsring.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -301,7 +301,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -313,7 +313,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log From 5f6f6ba0d695da5f6794e6fb19dc37d1934fe79e Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 22:19:31 +0100 Subject: [PATCH 129/332] Reset rlogarg to original value --- src/CG-DNA/bond_oxdna_fene.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index ef5de43a2c..5509de786d 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,7 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; - const double rlogarg_min = 0.7; + const double rlogarg_min = 0.1; ebond = 0.0; ev_init(eflag, vflag); @@ -229,7 +229,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { - // issue warning, reset rlogarg and rr0 to cap force to error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); @@ -253,7 +252,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) (r0[type] - Delta[type] * sqrt(1.0-rlogarg) - r); } } - } fbond = -k[type] * rr0 / rlogarg / Deltasq / r; From 83cfa0bfdda6660b1af247b9f94bf33eb428876b Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 22:50:37 +0100 Subject: [PATCH 130/332] Set rlogarg to intermediate value, force capped at 35 LJU --- src/CG-DNA/bond_oxdna_fene.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 5509de786d..7a60ae3555 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,7 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; - const double rlogarg_min = 0.1; + const double rlogarg_min = 0.2; ebond = 0.0; ev_init(eflag, vflag); @@ -225,11 +225,11 @@ void BondOxdnaFene::compute(int eflag, int vflag) ebond = -0.5 * k[type] * log(rlogarg); } - // switching to capped force for r-r0 -> Delta, i.e. + // switching to capped force for r-r0 -> Delta at // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { - // issue warning, reset rlogarg and rr0 to cap force to + // issue warning, reset rlogarg and rr0 to cap force error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); rlogarg = rlogarg_min; @@ -243,7 +243,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) (r - r0[type] - Delta[type] * sqrt(1.0-rlogarg)); } } - // if overcompressed F(r)=F(r_min)=F_max, E(r)=E(r_min)+F_max*(r-r_min) + // if overcompressed F(r)=F(r_min)=F_max, E(r)=E(r_min)+F_max*(r_min-r) else if (r < r0[type]) { rr0 = -Delta[type]*sqrt(1.0-rlogarg); // energy From feae2283293d20f7774a1e0eeb42fe1027c5985f Mon Sep 17 00:00:00 2001 From: exapde Date: Fri, 17 May 2024 17:05:50 -0400 Subject: [PATCH 131/332] New force calculation --- src/KOKKOS/pair_pod_kokkos.cpp | 192 +++++++++++- src/KOKKOS/pair_pod_kokkos.h | 11 + src/ML-POD/compute_podd_atom.cpp | 2 +- src/ML-POD/eapod.cpp | 486 ++++++++++++++++++++++++++++++- src/ML-POD/eapod.h | 22 +- src/ML-POD/fitpod_command.cpp | 111 ++++--- src/ML-POD/pair_pod.cpp | 260 +++++++++++++---- src/ML-POD/pair_pod.h | 5 + 8 files changed, 978 insertions(+), 111 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 558231f969..563eaf38d6 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -514,6 +514,7 @@ void PairPODKokkos::grow_atoms(int Ni) MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); int n = nimax * nelements * K3 * nrbfmax; MemKK::realloc_kokkos(sumU, "pair_pod:sumU", n); + MemKK::realloc_kokkos(forcecoeff, "pair_pod:forcecoeff", n); MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); MemKK::realloc_kokkos(cb, "pair_pod:cb", nimax * Mdesc); if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); @@ -1022,6 +1023,55 @@ void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p } } +template +void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, + t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni) +{ + int totalIterations = l_nrbf3 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("threebody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + for (int p = 0; p < l_nabf3; p++) { + double c3 = 2.0 * cb3(i + Ni*p + Ni*l_nabf3*m); + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int idxU = l_K3 * m + l_K3*l_nrbf3*i; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + fb3(idxNQ + idxU) += c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + } + } + }); + } + else { + int N3 = Ni * l_nabf3 * l_nrbf3; + Kokkos::parallel_for("threebody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf3; // Derive the original j value + int m = idx % l_nrbf3; // Derive the original m value + for (int p = 0; p < l_nabf3; p++) { + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; + int jmp = i + Ni*(p + l_nabf3*m); + for (int q = 0; q < nn; q++) { + int k = n1 + q; // Combine n1 and q into a single index + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*i; + for (int i1 = 0; i1 < l_nelements; i1++) { + double tm = l_pc3[k] * l_sumU[i1 + idxU]; + for (int i2 = i1; i2 < l_nelements; i2++) { + int em = l_elemindex[i2 + l_nelements * i1]; + double t1 = tm * cb3[jmp + N3*em]; // Ni * nabf3 * nrbf3 * nelements*(nelements+1)/2 + fb3[i2 + idxU] += t1; // K3*nrbf3*Ni + fb3[i1 + idxU] += l_pc3[k] * cb3[jmp + N3*em] * l_sumU[i2 + idxU]; + } + } + } + } + }); + } +} + template void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) @@ -1207,6 +1257,114 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po } } +template +void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, + t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, + int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) +{ + int totalIterations = l_nrbf4 * Ni; + if (l_nelements==1) { + Kokkos::parallel_for("fourbody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*i; + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + double c4 = cb4(i + Ni*p + Ni*l_nabf4*m); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * l_pc4[idxNQ]; + int j1 = idxU + l_pb4(idxNQ); + int j2 = idxU + l_pb4(idxNQ + l_Q4); + int j3 = idxU + l_pb4(idxNQ + 2 * l_Q4); + double c1 = l_sumU(j1); + double c2 = l_sumU(j2); + double c3 = l_sumU(j3); + fb4[j3] += c * c1 * c2; + fb4[j2] += c * c1 * c3; + fb4[j1] += c * c2 * c3; + } + } + }); + } + else { + int N3 = Ni * l_nabf4 * l_nrbf4; + Kokkos::parallel_for("fourbody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { + int i = idx / l_nrbf4; // Derive the original j value + int m = idx % l_nrbf4; // Derive the original m value + for (int p = 0; p < l_nabf4; p++) { + int n1 = l_pa4(p); + int n2 = l_pa4(p + 1); + int nn = n2 - n1; + int jpm = i + Ni*p + Ni*l_nabf4*m; + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q); + int j1 = l_pb4(n1 + q); + int j2 = l_pb4(n1 + q + l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); + int idx1 = l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int idx2 = l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int idx3 = l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + double c1 = l_sumU[idx1 + i1]; + for (int i2 = i1; i2 < l_nelements; i2++) { + double c2 = l_sumU[idx2 + i2]; + for (int i3 = i2; i3 < l_nelements; i3++) { + double c3 = l_sumU[idx3 + i3]; + double c4 = c * cb4[jpm + N3*k]; + fb4[idx3 + i3] += c4*(c1 * c2); + fb4[idx2 + i2] += c4*(c1 * c3); + fb4[idx1 + i1] += c4*(c2 * c3); + k += 1; + } + } + } + } + } + }); + } +} + +template +void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij) +{ + int totalIterations = l_nrbf3 * Nij; + Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { + int j = idx / l_nrbf3; // Calculate j using integer division + int m = idx % l_nrbf3; // Calculate m using modulo operation + int i2 = l_tj(j) - 1; + int idxR = j + Nij * m; // Pre-compute the index for rbf + double rbfBase = l_rbf(idxR); + double rbfxBase = l_rbfx(idxR); + double rbfyBase = l_rbfy(idxR); + double rbfzBase = l_rbfz(idxR); + double fx = 0; + double fy = 0; + double fz = 0; + for (int k = 0; k < l_K3; k++) { + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi[j]; + double fc = l_forcecoeff[i2 + idxU]; + int idxA = j + Nij*k; // Pre-compute the index for abf + double abfA = l_abf[idxA]; + double abfxA = l_abfx[idxA]; + double abfyA = l_abfy[idxA]; + double abfzA = l_abfz[idxA]; + fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij + fy += fc * (abfyA * rbfBase + rbfyBase * abfA); + fz += fc * (abfzA * rbfBase + rbfzBase * abfA); + } + int ii = 3 * j; // Pre-compute the base index for dd3 + Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); +} + template void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) { @@ -1522,19 +1680,27 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ end = std::chrono::high_resolution_clock::now(); comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); - if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, - idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, - pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); - Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; + set_array_to_zero(forcecoeff, nelements * nrbf3 * K3 * Ni); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, sumU, + pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni); + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, + pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, + idxi, tj, nelements, nrbf3, nabf3, K3, Nij); + +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, +// idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); +// Kokkos::fence(); +// end = std::chrono::high_resolution_clock::now(); +// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; +// +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, +// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); +// Kokkos::fence(); +// end = std::chrono::high_resolution_clock::now(); +// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index a6946a0a4a..41dc89cd30 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -145,6 +145,7 @@ class PairPODKokkos : public PairPOD { t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 t_pod_1d abfz; // z-derivatives of angular basis functions nij x K3 t_pod_1d sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + t_pod_1d forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements t_pod_1d Proj; // PCA Projection matrix t_pod_1d Centroids; // centroids of the clusters t_pod_1d bd; // base descriptors ni x Mdesc @@ -204,6 +205,16 @@ class PairPODKokkos : public PairPOD { t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); + void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, + t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni); + + void fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, t_pod_1d l_sumU, t_pod_1i l_pa4, + t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); + + void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij); + void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); void tallyenergy(t_pod_1d l_ei, int istart, int Ni); void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 5475bf7a52..18387604a5 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -187,7 +187,7 @@ void ComputePODDAtom::compute_peratom() int ain = 3*ai[n]; int ajn = 3*aj[n]; for (int m = 0; m < Mdesc; m++) { - int nm = 3*n + 3*nij*m; + int nm = 3*n + 3*nij*m; // d D_im/ d R_j, m = 1, ..., M, i = 1, ..., N, j = 1, ..., N pod[i][m + Mdesc*0 + Mdesc*ain] += bdd[0 + nm]; pod[i][m + Mdesc*1 + Mdesc*ain] += bdd[1 + nm]; pod[i][m + Mdesc*2 + Mdesc*ain] += bdd[2 + nm]; diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 55897eaa9b..b2ff5e83f8 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -218,7 +218,7 @@ void EAPOD::read_pod_file(std::string pod_file) if (keywd == "rin") rin = utils::numeric(FLERR,words[1],false,lmp); if (keywd == "rcut") rcut = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "number_of_enviroment_clusters") + if (keywd == "number_of_environment_clusters") nClusters = utils::inumeric(FLERR,words[1],false,lmp); if (keywd == "number_of_principal_components") nComponents = utils::inumeric(FLERR,words[1],false,lmp); @@ -385,7 +385,7 @@ void EAPOD::read_pod_file(std::string pod_file) utils::logmesg(lmp, "{} ", species[i]); utils::logmesg(lmp, "\n"); utils::logmesg(lmp, "periodic boundary conditions: {} {} {}\n", pbc[0], pbc[1], pbc[2]); - utils::logmesg(lmp, "number of enviroment clusters: {}\n", nClusters); + utils::logmesg(lmp, "number of environment clusters: {}\n", nClusters); utils::logmesg(lmp, "number of principal compoments: {}\n", nComponents); utils::logmesg(lmp, "inner cut-off radius: {}\n", rin); utils::logmesg(lmp, "outer cut-off radius: {}\n", rcut); @@ -698,8 +698,8 @@ int EAPOD::read_centroids(std::string centroids_file) void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, int *ti, int *tj, int Nj) { - for (int i=0; i0) && (Nj>2)) { @@ -811,6 +811,413 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub } } +double EAPOD::peratombase_coefficients(double *cb, double *bd, int *ti) +{ + int nc = nCoeffPerElement*(ti[0]-1); + + double ei = coeff[0 + nc]; + for (int m=0; m0) && (Nj>0)) { + twobodydesc(d2, rbf, tj, Nj); + } + + if ((nl3 > 0) && (Nj>1)) { + double *abf = &temp[4*n1 + n5 + 4*n2]; // Nj*K3 + double *abfx = &temp[4*n1 + n5 + 4*n2 + n4]; // Nj*K3 + double *abfy = &temp[4*n1 + n5 + 4*n2 + 2*n4]; // Nj*K3 + double *abfz = &temp[4*n1 + n5 + 4*n2 + 3*n4]; // Nj*K3 + double *tm = &temp[4*n1 + n5 + 4*n2 + 4*n4]; // 4*K3 + + angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); + + radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, + abf, abfx, abfy, abfz, tm, tj, Nj, K3, nrbf3, nelements); + + threebodydesc(d3, sumU); + + if ((nl23>0) && (Nj>2)) { + fourbodydesc23(d23, d2, d3); + } + + if ((nl33>0) && (Nj>3)) { + crossdesc(d33, d3, d3, ind33l, ind33r, nl33); + } + + if ((nl4 > 0) && (Nj>2)) { + fourbodydesc(d4, sumU); + + if ((nl34>0) && (Nj>4)) { + crossdesc(d34, d3, d4, ind34l, ind34r, nl34); + } + + if ((nl44>0) && (Nj>5)) { + crossdesc(d44, d4, d4, ind44l, ind44r, nl44); + } + } + } + + double *cb = &bdd[0]; + if (nClusters > 1) { + e += peratom_environment_descriptors(cb, bd, &temp[4*n1 + n5 + 4*n2], ti); + } + else { + e += peratombase_coefficients(cb, bd, ti); + } + + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[nl2]; // nl3 + double *cb4 = &cb[(nl2 + nl3)]; // nl4 + double *cb33 = &cb[(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nj>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33); + } + if ((nl34>0) && (Nj>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34); + } + if ((nl44>0) && (Nj>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44); + } + + if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); +// print_matrix("cb2", 1, nl2, cb2, 1); +// print_matrix("rbfx", Nj, nrbf2, rbfx, Nj); +// print_matrix("rbfy", Nj, nrbf2, rbfy, Nj); +// print_matrix("rbfz", Nj, nrbf2, rbfz, Nj); +// print_matrix("fij", 3, Nj, fij, 3); +// error->all(FLERR,"stop"); + + // Initialize forcecoeff to zero + double *forcecoeff = &cb[(nl2 + nl3 + nl4)]; // nl33 + std::fill(forcecoeff, forcecoeff + nelements * K3 * nrbf3, 0.0); + if ((nl3 > 0) && (Nj>1)) threebody_forcecoeff(forcecoeff, cb3, sumU); + if ((nl4 > 0) && (Nj>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU); + if ((nl3 > 0) && (Nj>1)) allbody_forces(fij, forcecoeff, Ux, Uy, Uz, tj, Nj); + + return e; +} + double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj) { @@ -859,7 +1266,7 @@ double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int inc1 = 1; DGEMV(&chn, &N, &Mdesc, &alpha, bdd, &N, &coeff1[1], &inc1, &beta, fij, &inc1); } - + return e; } @@ -1087,6 +1494,18 @@ void EAPOD::crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, do dd12[n + N*i] = d1[ind1[i]]*dd2[n + N*ind2[i]] + dd1[n + N*ind1[i]]*d2[ind2[i]]; } +void EAPOD::crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + double *d2, int *ind1, int *ind2, int n12) +{ + for (int m = 0; m < n12; m++) { + int k1 = ind1[m]; // dd1 + int k2 = ind2[m]; // dd2 + double c = c12[m]; + cb1[k1] += c * d2[k2]; + cb2[k2] += c * d1[k1]; + } +} + void EAPOD::myneighbors(double *rij, double *x, int *ai, int *aj, int *ti, int *tj, int *jlist, int *pairnumsum, int *atomtype, int *alist, int i) { @@ -1105,6 +1524,42 @@ void EAPOD::myneighbors(double *rij, double *x, int *ai, int *aj, int *ti, int * } } +void EAPOD::fourbodydesc(double *d4, double *sumU) +{ + int Me = nelements*(nelements+1)*(nelements+2)/6; //count4(nelements); + for (int m=0; m 1) && (desc.nClusters > 1)) { environment_cluster_calculation(envdata); - //error->all(FLERR, "stop after enviroment_cluster_calculation"); + //error->all(FLERR, "stop after environment_cluster_calculation"); memory->destroy(envdata.lattice); memory->destroy(envdata.energy); memory->destroy(envdata.stress); @@ -268,7 +268,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (keywd == "file_extension") file_extension = words[1]; if (keywd == "path_to_training_data_set") training_path = words[1]; if (keywd == "path_to_test_data_set") test_path = words[1]; - if (keywd == "path_to_enviroment_configuration_set") env_path = words[1]; + if (keywd == "path_to_environment_configuration_set") env_path = words[1]; if (keywd == "basename_for_output_files") filenametag = words[1]; // group weight table @@ -334,7 +334,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, utils::logmesg(lmp, "file extension: {}\n", file_extension); utils::logmesg(lmp, "path to training data set: {}\n", training_path); utils::logmesg(lmp, "path to test data set: {}\n", test_path); - utils::logmesg(lmp, "path to enviroment configuration set: {}\n", env_path); + utils::logmesg(lmp, "path to environment configuration set: {}\n", env_path); utils::logmesg(lmp, "basename for output files: {}\n", filenametag); utils::logmesg(lmp, "training fraction: {}\n", fitting_weights[7]); utils::logmesg(lmp, "test fraction: {}\n", fitting_weights[8]); @@ -941,10 +941,10 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectorme == 0) - utils::logmesg(lmp, "**************** Begin of Enviroment Configuration Set ****************\n"); + utils::logmesg(lmp, "**************** Begin of Environment Configuration Set ****************\n"); get_data(envdata, species); if (comm->me == 0) - utils::logmesg(lmp, "**************** End of Enviroment Configuration Set ****************\n"); + utils::logmesg(lmp, "**************** End of Environment Configuration Set ****************\n"); compute_descriptors = tmp; } @@ -1279,7 +1279,7 @@ void FitPOD::descriptors_calculation(const datastruct &data) void FitPOD::environment_cluster_calculation(const datastruct &data) { if (comm->me == 0) - utils::logmesg(lmp, "**************** Begin Calculating Enviroment Descriptor Matrix ****************\n"); + utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); //printf("number of configurations = %d\n", (int) data.num_atom.size()); @@ -1319,11 +1319,11 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) } for (int ci=0; ci < (int) data.num_atom.size(); ci++) { if ((ci % comm->nprocs) == comm->me) { - int natom = data.num_atom[ci]; - int natom_cumsum = data.num_atom_cumsum[ci]; - int *atomtype = &data.atomtype[natom_cumsum]; - for (int n=0; nme, nElemAtoms[0], nElemAtoms[1]); +// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); +// printf("%d %d %d %d\n",comm->me, nElemAtomsCumSum[0], nElemAtomsCumSum[1], nElemAtomsCumSum[2]); + + MPI_Barrier(MPI_COMM_WORLD); + // loop over each configuration in the data set for (int ci=0; ci < (int) data.num_atom.size(); ci++) { if ((ci % 100)==0) { @@ -1356,22 +1364,48 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) } } } - + + MPI_Barrier(MPI_COMM_WORLD); + +// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); +// MPI_Barrier(MPI_COMM_WORLD); +// +// for (int elem=0; elem < nelements; elem++) { // loop over each element +// nAtoms = nElemAtoms[elem]; +// nTotalAtoms = nAtoms; +// +// MPI_Barrier(MPI_COMM_WORLD); +// MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); +// +// double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; +// DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); +// +// MPI_Barrier(MPI_COMM_WORLD); +// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); +// +// if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); +// } +// +// MPI_Barrier(MPI_COMM_WORLD); +// error->all(FLERR, "stop for debugging"); + + int save = 0; for (int elem=0; elem < nelements; elem++) { // loop over each element nAtoms = nElemAtoms[elem]; nTotalAtoms = nAtoms; MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); - double *descmatrix = &basedescmatrix[nElemAtomsCumSum[elem]]; + double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; double *Proj = &fastpodptr->Proj[nComponents*Mdesc*elem]; double *centroids = &fastpodptr->Centroids[nComponents*nClusters*elem]; // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix - DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); - + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); - - if (comm->me == 0) + + //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); + + if ((comm->me == 0) && (save==1)) savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); // Calculate eigenvalues and eigenvectors of A @@ -1400,6 +1434,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) for (int j=0; j < nComponents; j++) centroids[j + nComponents*m] += pca[j + nComponents*i]; } + MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); double fac = ((double) nClusters)/((double) nTotalAtoms); for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = centroids[i]*fac; @@ -1409,18 +1444,26 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) int max_iter = 100; KmeansClustering(pca, centroids, assignments, clusterSizes, nAtoms, nClusters, nComponents, max_iter); - if (comm->me == 0) { - savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); - savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); + if (save==1) { + if (comm->me == 0) { + savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); + savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); + } + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); + saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } - savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); - savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); - saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + //savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); + //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + + MPI_Barrier(MPI_COMM_WORLD); } - savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); - + if (comm->me == 0) { + savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); + savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + } + free(basedescmatrix); free(pca); free(A); @@ -1433,7 +1476,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) free(nElemAtomsCount); if (comm->me == 0) - utils::logmesg(lmp, "**************** End Calculating Enviroment Descriptor Matrix ****************\n"); + utils::logmesg(lmp, "**************** End Calculating Environment Descriptor Matrix ****************\n"); } void FitPOD::least_squares_matrix(const datastruct &data, int ci) @@ -1784,9 +1827,9 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) int natom = data.num_atom[ci]; int nforce = dim*natom; - emae += outarray[4 + m*ci]; - essr += outarray[4 + m*ci]*outarray[4 + m*ci]; - fmae += outarray[7 + m*ci]*nforce; + emae += outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|/natom_c + essr += outarray[4 + m*ci]*outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 + fmae += outarray[7 + m*ci]*nforce; // sum_c |fPOD_c - fDFT_c| fssr += ssrarray[ci]; nforceall += nforce; ci += 1; @@ -1801,16 +1844,16 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) errors[3 + 4*q] = sqrt(fssr/nforceall); nf += nforceall; - errors[0] += emae; - errors[1] += essr; + errors[0] += emae; // sum_c |ePOD_c - eDFT_c|/natom_c + errors[1] += essr; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 errors[2] += fmae; errors[3] += fssr; } if (nc == 0) nc = 1; if (nf == 0) nf = 1; - errors[0] = errors[0]/nc; - errors[1] = sqrt(errors[1]/nc); + errors[0] = errors[0]/nc; // (1/Nc) * sum_c |ePOD_c - eDFT_c|/natom_c + errors[1] = sqrt(errors[1]/nc); // sqrt { (1/Nc) * sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 } errors[2] = errors[2]/nf; errors[3] = sqrt(errors[3]/nf); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 5094238175..66f720273b 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -55,7 +55,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) nimax = 0; nij = 0; nijmax = 0; - atomBlockSize = 4096; + atomBlockSize = 10; nAtomBlocks = 0; rij = nullptr; @@ -78,6 +78,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) abfy = nullptr; abfz = nullptr; sumU = nullptr; + forcecoeff = nullptr; Centroids = nullptr; Proj = nullptr; bd = nullptr; @@ -124,6 +125,7 @@ PairPOD::~PairPOD() memory->destroy(abfy); memory->destroy(abfz); memory->destroy(sumU); + memory->destroy(forcecoeff); memory->destroy(Centroids); memory->destroy(Proj); memory->destroy(bd); @@ -201,7 +203,7 @@ void PairPOD::compute(int eflag, int vflag) int *tj1 = &fastpodptr->tmpint[3*nijmax]; lammpsNeighborList(rij1, ai1, aj1, ti1, tj1, x, firstneigh, type, map, numneigh, rcutsq, i); - evdwl = fastpodptr->peratomenergyforce(fij1, rij1, tmp, ti1, tj1, nij); + evdwl = fastpodptr->peratomenergyforce2(fij1, rij1, tmp, ti1, tj1, nij); // tally atomic energy to global energy ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); @@ -579,20 +581,20 @@ void PairPOD::copy_data_from_pod_class() memory->create(Phi, ns * ns, "pair_pod:Phi"); for (int i=0; iPhi[i]; + Phi[i] = fastpodptr->Phi[i]; memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); for (int i=0; icoeff[i]; + coefficients[i] = fastpodptr->coeff[i]; if (nClusters > 1) { memory->create(Proj, Mdesc * nComponents * nelements, "pair_pod:Proj"); for (int i=0; iProj[i]; + Proj[i] = fastpodptr->Proj[i]; memory->create(Centroids, nClusters * nComponents * nelements, "pair_pod:Centroids"); for (int i=0; iCentroids[i]; + Centroids[i] = fastpodptr->Centroids[i]; } memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree @@ -629,6 +631,7 @@ void PairPOD::grow_atoms(int Ni) memory->destroy(typeai); memory->destroy(numij); memory->destroy(sumU); + memory->destroy(forcecoeff); memory->destroy(bd); memory->destroy(cb); memory->destroy(pd); @@ -638,6 +641,7 @@ void PairPOD::grow_atoms(int Ni) memory->create(numij, nimax+1, "pair_pod:typeai"); int n = nimax * nelements * K3 * nrbfmax; memory->create(sumU, n , "pair_pod:sumU"); + memory->create(forcecoeff, n , "pair_pod:forcecoeff"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); memory->create(cb, nimax * Mdesc, "pair_pod:bd"); if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); @@ -1172,14 +1176,14 @@ void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) double fy = 0; double fz = 0; for (int p = 0; p < nabf3; p++) { - double c3 = 2.0 * cb3[idxi[j] + Ni*p + Ni*nabf3*m]; + double c3 = 2.0 * cb3[idxi[j] + Ni*p + Ni*nabf3*m]; // Ni*nabf3*nrbf3 int n1 = pn3[p]; int n2 = pn3[p + 1]; int nn = n2 - n1; - int idxU = K3 * m + K3*nrbf3*idxi[j]; + int idxU = K3 * m + K3*nrbf3*idxi[j]; // K3*nrbf3*Ni for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - double f = c3 * pc3[idxNQ] * sumU[idxNQ + idxU]; + double f = c3 * pc3[idxNQ] * sumU[idxNQ + idxU]; // K3*nrbf3*Ni int idxA = idxNQ + K3 * j; // Pre-compute the index for abf double abfA = abf[idxA]; @@ -1224,10 +1228,10 @@ void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) double abfzA = abfz[idxA]; for (int i1 = 0; i1 < nelements; i1++) { int k = elemindex[i2 + nelements * i1]; - double c3 = cb3[jmp + N3*k]; - double t1 = c3 * pc3[idxNQ] * sumU[i1 + idxU]; - double f = (i1 == i2) ? 2.0 * t1 : t1; - fx += f * (abfxA * rbfBase + rbfxBase * abfA); + double c3 = cb3[jmp + N3*k]; // Ni * nabf3 * nrbf3 * k + double t1 = c3 * pc3[idxNQ] * sumU[i1 + idxU]; // nelements*K3*nrbf3*Ni + double f = (i1 == i2) ? 2.0 * t1 : t1; // nelements*(nelements+1)/2*K3*nrbf3*Ni + fx += f * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij fy += f * (abfyA * rbfBase + rbfyBase * abfA); fz += f * (abfzA * rbfBase + rbfzBase * abfA); } @@ -1241,6 +1245,54 @@ void PairPOD::threebody_forces(double *fij, double *cb3, int Ni, int Nij) } } +void PairPOD::threebody_forcecoeff(double *fb3, double *cb3, int Ni) +{ + int totalIterations = nrbf3 * Ni; + if (nelements==1) { + for (int idx = 0; idx < totalIterations; ++idx) { + int i = idx / nrbf3; // Calculate j using integer division + int m = idx % nrbf3; // Calculate m using modulo operation + for (int p = 0; p < nabf3; p++) { + double c3 = 2.0 * cb3[i + Ni*p + Ni*nabf3*m]; // Ni*nabf3*nrbf3 + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int idxU = K3 * m + K3*nrbf3*i; // K3*nrbf3*Ni + for (int q = 0; q < nn; q++) { + int k = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + fb3[k + idxU] += c3 * pc3[k] * sumU[k + idxU]; // K3*nrbf3*Ni + } + } + } + } + else { + int N3 = Ni * nabf3 * nrbf3; + for (int idx = 0; idx < totalIterations; ++idx) { + int i = idx / nrbf3; // Derive the original j value + int m = idx % nrbf3; // Derive the original m value + for (int p = 0; p < nabf3; p++) { + int n1 = pn3[p]; + int n2 = pn3[p + 1]; + int nn = n2 - n1; + int jmp = i + Ni*(p + nabf3*m); + for (int q = 0; q < nn; q++) { + int k = n1 + q; // Combine n1 and q into a single index + int idxU = nelements * k + nelements * K3 * m + nelements*K3*nrbf3*i; + for (int i1 = 0; i1 < nelements; i1++) { + double tm = pc3[k] * sumU[i1 + idxU]; + for (int i2 = i1; i2 < nelements; i2++) { + int em = elemindex[i2 + nelements * i1]; + double t1 = tm * cb3[jmp + N3*em]; // Ni * nabf3 * nrbf3 * nelements*(nelements+1)/2 + fb3[i2 + idxU] += t1; // K3*nrbf3*Ni + fb3[i1 + idxU] += pc3[k] * cb3[jmp + N3*em] * sumU[i2 + idxU]; + } + } + } + } + } + } +} + void PairPOD::fourbodydesc(double *d4, int Ni) { int totalIterations = nrbf4 * Ni; @@ -1577,6 +1629,109 @@ void PairPOD::fourbody_forces(double *fij, double *cb4, int Ni, int Nij) } } +void PairPOD::fourbody_forcecoeff(double *fb4, double *cb4, int Ni) +{ + if (nelements==1) { + for (int idx = 0; idx < Ni * nrbf4; ++idx) { + int i = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + int idxU = K3 * m + K3*nrbf3*i; + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + double c4 = cb4[i + Ni*p + Ni*nabf4*m]; + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index + double c = c4 * pc4[idxNQ]; + int j1 = idxU + pb4[idxNQ]; + int j2 = idxU + pb4[idxNQ + Q4]; + int j3 = idxU + pb4[idxNQ + 2 * Q4]; + double c1 = sumU[j1]; + double c2 = sumU[j2]; + double c3 = sumU[j3]; + fb4[j3] += c * c1 * c2; + fb4[j2] += c * c1 * c3; + fb4[j1] += c * c2 * c3; + } + } + } + } + else { + int N3 = Ni * nabf4 * nrbf4; + int totalIterations = nrbf4 * Ni; + for (int idx = 0; idx < totalIterations; idx++) { + int i = idx / nrbf4; // Derive the original j value + int m = idx % nrbf4; // Derive the original m value + for (int p = 0; p < nabf4; p++) { + int n1 = pa4[p]; + int n2 = pa4[p + 1]; + int nn = n2 - n1; + int jpm = i + Ni*p + Ni*nabf4*m; + for (int q = 0; q < nn; q++) { + int c = pc4[n1 + q]; + int j1 = pb4[n1 + q]; + int j2 = pb4[n1 + q + Q4]; + int j3 = pb4[n1 + q + 2 * Q4]; + // Pre-calculate commonly used indices for j3, j2, j1, and m + int idx1 = nelements * j1 + nelements * K3 * m + nelements * K3 * nrbf3 * i; + int idx2 = nelements * j2 + nelements * K3 * m + nelements * K3 * nrbf3 * i; + int idx3 = nelements * j3 + nelements * K3 * m + nelements * K3 * nrbf3 * i; + int k = 0; + for (int i1 = 0; i1 < nelements; i1++) { + double c1 = sumU[idx1 + i1]; + for (int i2 = i1; i2 < nelements; i2++) { + double c2 = sumU[idx2 + i2]; + for (int i3 = i2; i3 < nelements; i3++) { + double c3 = sumU[idx3 + i3]; + double c4 = c * cb4[jpm + N3*k]; + fb4[idx3 + i3] += c4*(c1 * c2); + fb4[idx2 + i2] += c4*(c1 * c3); + fb4[idx1 + i1] += c4*(c2 * c3); + k += 1; + } + } + } + } + } + } + } +} + +void PairPOD::allbody_forces(double *fij, double *forcecoeff, int Nij) +{ + int totalIterations = nrbf3 * Nij; + for (int idx = 0; idx < totalIterations; ++idx) { + int j = idx / nrbf3; // Derive the original j value + int m = idx % nrbf3; // Derive the original m value + int idxR = m + nrbfmax * j; // Pre-compute the index for rbf + int i2 = tj[j] - 1; + double rbfBase = rbf[idxR]; + double rbfxBase = rbfx[idxR]; + double rbfyBase = rbfy[idxR]; + double rbfzBase = rbfz[idxR]; + double fx = 0; + double fy = 0; + double fz = 0; + for (int k = 0; k < K3; k++) { + int idxU = nelements * k + nelements * K3 * m + nelements*K3*nrbf3*idxi[j]; + double fc = forcecoeff[i2 + idxU]; + int idxA = k + K3 * j; // Pre-compute the index for abf + double abfA = abf[idxA]; + double abfxA = abfx[idxA]; + double abfyA = abfy[idxA]; + double abfzA = abfz[idxA]; + fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij + fy += fc * (abfyA * rbfBase + rbfyBase * abfA); + fz += fc * (abfzA * rbfBase + rbfzBase * abfA); + } + int baseIdx = 3 * j; + fij[baseIdx] += fx; + fij[baseIdx + 1] += fy; + fij[baseIdx + 2] += fz; + } +} + void PairPOD::crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni) { int totalIterations = n12 * Ni; @@ -1862,43 +2017,6 @@ void PairPOD::blockatom_energies(double *ei, int Ni, int Nij) } } -void PairPOD::blockatom_energyforce(double *ei, double *fij, int Ni, int Nij) -{ - // calculate base descriptors and their derivatives with respect to atom coordinates - blockatom_base_descriptors(bd, Ni, Nij); - - if (nClusters > 1) { - blockatom_environment_descriptors(ei, cb, bd, Ni); - } - else { - blockatom_base_coefficients(ei, cb, bd, Ni); - } - - double *d3 = &bd[Ni*nl2]; // nl3 - double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *cb2 = &cb[0]; // nl3 - double *cb3 = &cb[Ni*nl2]; // nl3 - double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 - double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 - double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 - double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - - if ((nl33>0) && (Nij>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); - } - if ((nl34>0) && (Nij>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - } - if ((nl44>0) && (Nij>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - } - - for (int n=0; n<3*Nij; n++) fij[n] = 0; - if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); - if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); - if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); -} - void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) { @@ -1970,6 +2088,48 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) } } +void PairPOD::blockatom_energyforce(double *ei, double *fij, int Ni, int Nij) +{ + // calculate base descriptors and their derivatives with respect to atom coordinates + blockatom_base_descriptors(bd, Ni, Nij); + + if (nClusters > 1) { + blockatom_environment_descriptors(ei, cb, bd, Ni); + } + else { + blockatom_base_coefficients(ei, cb, bd, Ni); + } + + double *d3 = &bd[Ni*nl2]; // nl3 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *cb2 = &cb[0]; // nl3 + double *cb3 = &cb[Ni*nl2]; // nl3 + double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 + double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 + double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 + double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 + + if ((nl33>0) && (Nij>3)) { + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + } + if ((nl34>0) && (Nij>4)) { + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } + if ((nl44>0) && (Nij>5)) { + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + + for (int n=0; n<3*Nij; n++) fij[n] = 0; + if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); + //if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); + //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); + + // Initialize forcecoeff to zero + std::fill(forcecoeff, forcecoeff + Ni * nelements * K3 * nrbf3, 0.0); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, Ni); + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(fij, forcecoeff, Nij); +} void PairPOD::blockatomenergyforce(double *ei, double *fij, int Ni, int Nij) { diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 28932b768a..9859d7e77c 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -81,6 +81,10 @@ public: void threebody_forces(double *fij, double *cb3, int Ni, int Nij); void fourbody_forces(double *fij, double *cb4, int Ni, int Nij); + void threebody_forcecoeff(double *fb3, double *cb3, int Ni); + void fourbody_forcecoeff(double *fb4, double *cb4, int Ni); + void allbody_forces(double *fij, double *forcecoeff, int Nij); + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); void savedatafordebugging(); @@ -144,6 +148,7 @@ protected: double *abfz; // z-derivatives of angular basis functions nij x K3 double *abftm ; // angular basis functions 4 x K3 double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + double *forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements double *Proj; // PCA Projection matrix double *Centroids; // centroids of the clusters double *bd; // base descriptors ni x Mdesc From b5fe3d5b06253295ecf874ac449c95b63f753d6b Mon Sep 17 00:00:00 2001 From: exapde Date: Sat, 18 May 2024 08:17:48 -0400 Subject: [PATCH 132/332] update kokkospod --- src/KOKKOS/pair_pod_kokkos.cpp | 970 +++++++++++++++--------------- src/KOKKOS/pair_pod_kokkos.h | 140 ++--- src/ML-POD/compute_pod_atom.cpp | 62 +- src/ML-POD/compute_pod_atom.h | 8 +- src/ML-POD/compute_pod_global.cpp | 72 +-- src/ML-POD/compute_pod_global.h | 6 +- src/ML-POD/compute_pod_local.cpp | 74 +-- src/ML-POD/compute_pod_local.h | 6 +- src/ML-POD/compute_podd_atom.cpp | 60 +- src/ML-POD/compute_podd_atom.h | 8 +- src/ML-POD/eapod.cpp | 332 +++++----- src/ML-POD/eapod.h | 26 +- src/ML-POD/fitpod_command.cpp | 126 ++-- src/ML-POD/fitpod_command.h | 14 +- src/ML-POD/pair_pod.cpp | 688 ++++++++++----------- src/ML-POD/pair_pod.h | 60 +- 16 files changed, 1326 insertions(+), 1326 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 563eaf38d6..dee4f7a03b 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -13,10 +13,10 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Stan Moore (SNL) + Contributing author: Ngoc Cuong Nguyen (MIT) ------------------------------------------------------------------------- */ -#include "eapod.h" +#include "eapod.h" #include "pair_pod_kokkos.h" #include "atom_kokkos.h" @@ -55,12 +55,12 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) ni = 0; nimax = 0; nij = 0; - nijmax = 0; + nijmax = 0; atomBlockSize = 2048; nAtomBlocks = 0; timing = 1; for (int i=0; i<100; i++) comptime[i] = 0; - + host_flag = (execution_space == Host); } @@ -70,17 +70,17 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) template PairPODKokkos::~PairPODKokkos() -{ +{ if (timing == 1) { printf("\n begin timing \n"); - for (int i=0; i<10; i++) printf("%g ", comptime[i]); + for (int i=0; i<10; i++) printf("%g ", comptime[i]); printf("\n"); - for (int i=10; i<20; i++) printf("%g ", comptime[i]); + for (int i=10; i<20; i++) printf("%g ", comptime[i]); // printf("\n"); -// for (int i=20; i<30; i++) printf("%g ", comptime[i]); +// for (int i=20; i<30; i++) printf("%g ", comptime[i]); printf("\n end timing \n"); - } - + } + if (copymode) return; memoryKK->destroy_kokkos(k_eatom,eatom); @@ -141,10 +141,10 @@ template void PairPODKokkos::coeff(int narg, char **arg) { if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); - + PairPOD::coeff(narg,arg); // create a PairPOD object - - copy_from_pod_class(PairPOD::fastpodptr); // copy parameters and arrays from pod class + + copy_from_pod_class(PairPOD::fastpodptr); // copy parameters and arrays from pod class int n = atom->ntypes + 1; MemKK::realloc_kokkos(d_map, "pair_pod:map", n); @@ -154,15 +154,15 @@ void PairPODKokkos::coeff(int narg, char **arg) MemKK::realloc_kokkos(k_scale, "pair_pod:scale", n, n); d_scale = k_scale.template view(); - - // Set up element lists - + + // Set up element lists + auto h_map = Kokkos::create_mirror_view(d_map); - + for (int i = 1; i <= atom->ntypes; i++) h_map(i) = map[i]; - - Kokkos::deep_copy(d_map,h_map); + + Kokkos::deep_copy(d_map,h_map); } /* ---------------------------------------------------------------------- */ @@ -200,14 +200,14 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) // atomKK->modified(Host,F_MASK); // return; // } - + eflag = eflag_in; vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; ev_init(eflag,vflag,0); - + // reallocate per-atom arrays if necessary if (eflag_atom) { memoryKK->destroy_kokkos(k_eatom,eatom); @@ -220,41 +220,41 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) d_vatom = k_vatom.view(); } - copymode = 1; + copymode = 1; int newton_pair = force->newton_pair; if (newton_pair == false) error->all(FLERR,"PairPODKokkos requires 'newton on'"); - - atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); - x = atomKK->k_x.view(); + + atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); + x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); //k_cutsq.template sync(); - + maxneigh = 0; - if (host_flag) { - inum = list->inum; + if (host_flag) { + inum = list->inum; d_numneigh = typename ArrayTypes::t_int_1d("pair_pod:numneigh",inum); - for (int i=0; inumneigh[i]; + for (int i=0; inumneigh[i]; d_ilist = typename ArrayTypes::t_int_1d("pair_pod:ilist",inum); - for (int i=0; iilist[i]; - + for (int i=0; iilist[i]; + int maxn = 0; - for (int i=0; inumneigh[i]) maxn = list->numneigh[i]; + for (int i=0; inumneigh[i]) maxn = list->numneigh[i]; MemoryKokkos::realloc_kokkos(d_neighbors,"neighlist:neighbors",inum,maxn); for (int i=0; iilist[i]; - int m = list->numneigh[gi]; + int m = list->numneigh[gi]; if (maxneighfirstneigh[gi][l]; } - } + } } else { - NeighListKokkos* k_list = static_cast*>(list); - d_numneigh = k_list->d_numneigh; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; inum = list->inum; @@ -263,67 +263,67 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) maxneigh = maxneighs; } - auto begin = std::chrono::high_resolution_clock::now(); + auto begin = std::chrono::high_resolution_clock::now(); auto end = std::chrono::high_resolution_clock::now(); - + // determine the number of atom blocks and divide atoms into blocks nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); - if (nAtomBlocks > 100) nAtomBlocks = 100; + if (nAtomBlocks > 100) nAtomBlocks = 100; divideInterval(atomBlocks, inum, nAtomBlocks); - + int nmax = 0; - for (int block=0; block(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - // obtain the neighbors within rcut - NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); + end = std::chrono::high_resolution_clock::now(); + comptime[0] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + // obtain the neighbors within rcut + NeighborList(rij, numij, typeai, idxi, ai, aj, ti, tj, rcutsq, gi1, ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; - + end = std::chrono::high_resolution_clock::now(); + comptime[1] += std::chrono::duration_cast(end-begin).count()/1e6; + // compute atomic energy and force for the current atom block - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); blockatom_energyforce(ei, fij, ni, nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[2] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); // tally atomic energy to global energy tallyenergy(ei, gi1, ni); - + // tally atomic force to global force tallyforce(fij, ai, aj, nij); - + // tally atomic stress if (vflag) { tallystress(fij, rij, ai, aj, nij); - } + } Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[3] += std::chrono::duration_cast(end-begin).count()/1e6; - + end = std::chrono::high_resolution_clock::now(); + comptime[3] += std::chrono::duration_cast(end-begin).count()/1e6; + //savedatafordebugging(); - } - + } + if (vflag_fdotr) pair_virial_fdotr_compute(this); if (eflag_atom) { @@ -342,9 +342,9 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) } template -void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) +void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) { - nelements = podptr->nelements; // number of elements + nelements = podptr->nelements; // number of elements onebody = podptr->onebody; // one-body descriptors besseldegree = podptr->besseldegree; // degree of Bessel functions inversedegree = podptr->inversedegree; // degree of inverse functions @@ -365,30 +365,30 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) nrbf4 = podptr->nrbf4; nrbfmax = podptr->nrbfmax; // number of radial basis functions nabf3 = podptr->nabf3; // number of three-body angular basis functions - nabf4 = podptr->nabf4; // number of four-body angular basis functions + nabf4 = podptr->nabf4; // number of four-body angular basis functions K3 = podptr->K3; // number of three-body monomials K4 = podptr->K4; // number of four-body monomials Q4 = podptr->Q4; // number of four-body monomial coefficients nClusters = podptr->nClusters; // number of environment clusters nComponents = podptr->nComponents; // number of principal components - Mdesc = podptr->Mdesc; // number of base descriptors + Mdesc = podptr->Mdesc; // number of base descriptors rin = podptr->rin; rcut = podptr->rcut; - rmax = rcut - rin; - - MemKK::realloc_kokkos(besselparams, "pair_pod:besselparams", 3); - auto h_besselparams = Kokkos::create_mirror_view(besselparams); + rmax = rcut - rin; + + MemKK::realloc_kokkos(besselparams, "pair_pod:besselparams", 3); + auto h_besselparams = Kokkos::create_mirror_view(besselparams); h_besselparams[0] = podptr->besselparams[0]; h_besselparams[1] = podptr->besselparams[1]; - h_besselparams[2] = podptr->besselparams[2]; - Kokkos::deep_copy(besselparams, h_besselparams); - + h_besselparams[2] = podptr->besselparams[2]; + Kokkos::deep_copy(besselparams, h_besselparams); + MemKK::realloc_kokkos(elemindex, "pair_pod:elemindex", nelements*nelements); auto h_elemindex = Kokkos::create_mirror_view(elemindex); for (int i=0; ielemindex[i]; Kokkos::deep_copy(elemindex, h_elemindex); - + MemKK::realloc_kokkos(Phi, "pair_pod:Phi", ns*ns); auto h_Phi = Kokkos::create_mirror_view(Phi); for (int i=0; iPhi[i]; @@ -408,15 +408,15 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) MemKK::realloc_kokkos(Centroids, "pair_pod:Centroids", nClusters * nComponents * nelements); auto h_Centroids = Kokkos::create_mirror_view(Centroids); for (int i=0; iCentroids[i]; - Kokkos::deep_copy(Centroids, h_Centroids); + Kokkos::deep_copy(Centroids, h_Centroids); } - + MemKK::realloc_kokkos(pn3, "pair_pod:pn3", nabf3+1); // array stores the number of monomials for each degree MemKK::realloc_kokkos(pq3, "pair_pod:pq3", K3*2); // array needed for the recursive computation of the angular basis functions MemKK::realloc_kokkos(pc3, "pair_pod:pc3", K3); // array needed for the computation of the three-body descriptors MemKK::realloc_kokkos(pa4, "pair_pod:pa4", nabf4+1); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} MemKK::realloc_kokkos(pb4, "pair_pod:pb4", Q4*3); // array stores the indices of the monomials needed for the computation of the angular basis functions - MemKK::realloc_kokkos(pc4, "pair_pod:pc4", Q4); // array of monomial coefficients needed for the computation of the four-body descriptors + MemKK::realloc_kokkos(pc4, "pair_pod:pc4", Q4); // array of monomial coefficients needed for the computation of the four-body descriptors auto h_pn3 = Kokkos::create_mirror_view(pn3); for (int i=0; ipn3[i]; @@ -448,7 +448,7 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) MemKK::realloc_kokkos(ind34r, "pair_pod:ind34r", nl34); MemKK::realloc_kokkos(ind44l, "pair_pod:ind44l", nl44); MemKK::realloc_kokkos(ind44r, "pair_pod:ind44r", nl44); - + auto h_ind33l = Kokkos::create_mirror_view(ind33l); for (int i = 0; i < nl33; i++) h_ind33l[i] = podptr->ind33l[i]; Kokkos::deep_copy(ind33l, h_ind33l); @@ -471,11 +471,11 @@ void PairPODKokkos::copy_from_pod_class(EAPOD *podptr) auto h_ind44r = Kokkos::create_mirror_view(ind44r); for (int i = 0; i < nl44; i++) h_ind44r[i] = podptr->ind44r[i]; - Kokkos::deep_copy(ind44r, h_ind44r); + Kokkos::deep_copy(ind44r, h_ind44r); } template -void PairPODKokkos::divideInterval(int *intervals, int N, int M) +void PairPODKokkos::divideInterval(int *intervals, int N, int M) { int intervalSize = N / M; // Basic size of each interval int remainder = N % M; // Remainder to distribute @@ -485,11 +485,11 @@ void PairPODKokkos::divideInterval(int *intervals, int N, int M) if (remainder > 0) { remainder--; } - } + } } template -int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) +int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) { if (intervalSize <= 0) { printf("Interval size must be a positive integer.\n"); @@ -509,7 +509,7 @@ void PairPODKokkos::grow_atoms(int Ni) { if (Ni > nimax) { nimax = Ni; - MemKK::realloc_kokkos(numij, "pair_pod:numij", nimax+1); + MemKK::realloc_kokkos(numij, "pair_pod:numij", nimax+1); MemKK::realloc_kokkos(ei, "pair_pod:ei", nimax); MemKK::realloc_kokkos(typeai, "pair_pod:typeai", nimax); int n = nimax * nelements * K3 * nrbfmax; @@ -517,8 +517,8 @@ void PairPODKokkos::grow_atoms(int Ni) MemKK::realloc_kokkos(forcecoeff, "pair_pod:forcecoeff", n); MemKK::realloc_kokkos(bd, "pair_pod:bd", nimax * Mdesc); MemKK::realloc_kokkos(cb, "pair_pod:cb", nimax * Mdesc); - if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); - Kokkos::deep_copy(numij, 0); + if (nClusters > 1)MemKK::realloc_kokkos(pd, "pair_pod:pd", nimax * (1 + nComponents + 3*nClusters)); + Kokkos::deep_copy(numij, 0); } } @@ -528,7 +528,7 @@ void PairPODKokkos::grow_pairs(int Nij) if (Nij > nijmax) { nijmax = Nij; MemKK::realloc_kokkos(rij, "pair_pod:r_ij", 3 * nijmax); - MemKK::realloc_kokkos(fij, "pair_pod:f_ij", 3 * nijmax); + MemKK::realloc_kokkos(fij, "pair_pod:f_ij", 3 * nijmax); MemKK::realloc_kokkos(idxi, "pair_pod:idxi", nijmax); MemKK::realloc_kokkos(ai, "pair_pod:ai", nijmax); MemKK::realloc_kokkos(aj, "pair_pod:aj", nijmax); @@ -542,14 +542,14 @@ void PairPODKokkos::grow_pairs(int Nij) MemKK::realloc_kokkos(abf, "pair_pod:abf", nijmax * kmax); MemKK::realloc_kokkos(abfx, "pair_pod:abfx", nijmax * kmax); MemKK::realloc_kokkos(abfy, "pair_pod:abfy", nijmax * kmax); - MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); + MemKK::realloc_kokkos(abfz, "pair_pod:abfz", nijmax * kmax); } } template int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, int gi1, int Ni) { - // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for auto l_ilist = d_ilist; auto l_x = x; auto l_numneigh = d_numneigh; @@ -559,10 +559,10 @@ int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { int i = team.league_rank(); int gi = l_ilist(gi1 + i); - double xi0 = l_x(gi, 0); - double xi1 = l_x(gi, 1); - double xi2 = l_x(gi, 2); - int jnum = l_numneigh(gi); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); + int jnum = l_numneigh(gi); int ncount = 0; Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,jnum), [&] (const int jj, int& count) { @@ -572,50 +572,50 @@ int PairPODKokkos::NeighborCount(t_pod_1i l_numij, double l_rcutsq, double dely = xi1 - l_x(j,1); double delz = xi2 - l_x(j,2); double rsq = delx*delx + dely*dely + delz*delz; - if (rsq < l_rcutsq) count++; + if (rsq < l_rcutsq) count++; },ncount); - l_numij(i+1) = ncount; + l_numij(i+1) = ncount; }); - + // accumalative sum Kokkos::parallel_scan("InclusivePrefixSum", Ni + 1, KOKKOS_LAMBDA(int i, int& update, const bool final) { - if (i > 0) { + if (i > 0) { update += l_numij(i); if (final) { l_numij(i) = update; } } - }); + }); int total_neighbors = 0; - Kokkos::deep_copy(Kokkos::View(&total_neighbors), Kokkos::subview(l_numij, Ni)); - + Kokkos::deep_copy(Kokkos::View(&total_neighbors), Kokkos::subview(l_numij, Ni)); + return total_neighbors; } template -void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, +void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni) -{ - // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for +{ + // create local shadow views for KOKKOS_LAMBDA to pass them into parallel_for auto l_ilist = d_ilist; auto l_x = x; auto l_numneigh = d_numneigh; auto l_neighbors = d_neighbors; - auto l_map = d_map; - auto l_type = type; - + auto l_map = d_map; + auto l_type = type; + Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) { int i = team.league_rank(); int gi = l_ilist(gi1 + i); - double xi0 = l_x(gi, 0); - double xi1 = l_x(gi, 1); - double xi2 = l_x(gi, 2); + double xi0 = l_x(gi, 0); + double xi1 = l_x(gi, 1); + double xi2 = l_x(gi, 2); int itype = l_map(l_type(gi)) + 1; //map[atomtypes[gi]] + 1; - l_typeai(i) = itype; - int jnum = l_numneigh(gi); - int nij0 = l_numij(i); + l_typeai(i) = itype; + int jnum = l_numneigh(gi); + int nij0 = l_numij(i); Kokkos::parallel_scan(Kokkos::TeamThreadRange(team,jnum), [&] (const int jj, int& offset, bool final) { int gj = l_neighbors(gi,jj); @@ -634,17 +634,17 @@ void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, l_ai(nij1) = gi; l_aj(nij1) = gj; l_ti(nij1) = itype; - l_tj(nij1) = l_map(l_type(gj)) + 1; //map[atomtypes[gj)) + 1; + l_tj(nij1) = l_map(l_type(gj)) + 1; //map[atomtypes[gj)) + 1; } offset++; - }); - }); + }); + }); } template -void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, - t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) +void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) { Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { double xij1 = l_rij(0+3*n); @@ -724,13 +724,13 @@ void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod rbfty(idxni) = drbftdr*dr2; rbftz(idxni) = drbftdr*dr3; } - + // Calculate fcut/dij and dfcut/dij f1 = fcut/dij; double a = 1.0; for (int i=0; i::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod } template -void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2) +void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2) { Kokkos::parallel_for("MatrixMultiply", r1 * c2, KOKKOS_LAMBDA(int idx) { int j = idx / r1; // Calculate column index @@ -754,13 +754,13 @@ void PairPODKokkos::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d sum += a(i + r1*k) * b(k + c1*j); // Manually calculate the 1D index } c(i + r1*j) = sum; // Manually calculate the 1D index for c - }); + }); } template void PairPODKokkos::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N) -{ + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N) +{ Kokkos::parallel_for("AngularBasis", N, KOKKOS_LAMBDA(int j) { double x = l_rij(j*3 + 0); double y = l_rij(j*3 + 1); @@ -795,12 +795,12 @@ void PairPODKokkos::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_ l_abf(idxa) = 1.0; l_abfx(idxa) = 0.0; l_abfy(idxa) = 0.0; - l_abfz(idxa) = 0.0; - + l_abfz(idxa) = 0.0; + // Loop over all angular basis functions for (int n=1; n::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_ l_abfx(idxa) = l_abfx(mj)*w; l_abfy(idxa) = l_abfy(mj)*w; l_abfz(idxa) = l_abfz(mj)*w + l_abf(mj); - } + } } - for (int n=1; n -void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, - t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij) -{ +void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij) +{ int totalIterations = l_nrbf3 * l_K3 * Ni; if (l_nelements==1) { Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) { @@ -849,14 +849,14 @@ void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf int kmi = k + l_K3*m + l_K3*l_nrbf3*i; int start = l_numij(i); - int nj = l_numij(i+1)-start; + int nj = l_numij(i+1)-start; double sum=0.0; for (int j=0; j::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf int i = temp / l_nrbf3; int kmi = l_nelements*k + l_nelements*l_K3*m + l_nelements*l_K3*l_nrbf3*i; int start = l_numij(i); - int nj = l_numij(i+1)-start; + int nj = l_numij(i+1)-start; double tm[10] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; for (int j=0; j -void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, - int l_nrbf2, const int Ni, const int Nij) +void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, + int l_nrbf2, const int Ni, const int Nij) { - int totalIterations = l_nrbf2 * Nij; + int totalIterations = l_nrbf2 * Nij; Kokkos::parallel_for("twobodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx / l_nrbf2; // pair index int m = idx % l_nrbf2; // rbd index @@ -895,10 +895,10 @@ void PairPODKokkos::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_ } template -void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, - t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij) +void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij) { - int totalIterations = l_nrbf2 * Nij; + int totalIterations = l_nrbf2 * Nij; Kokkos::parallel_for("twobody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx / l_nrbf2; // pair index int m = idx % l_nrbf2; // rbd index @@ -907,18 +907,18 @@ void PairPODKokkos::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod double c = cb2(l_idxi(n) + Ni*m + Ni*l_nrbf2*(l_tj(n) - 1)); Kokkos::atomic_add(&fij(0 + i1), c*l_rbfx(i2)); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + i1), c*l_rbfy(i2)); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + i1), c*l_rbfz(i2)); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + i1), c*l_rbfz(i2)); // Add the derivative with respect to z to the corresponding descriptor derivative }); } template -void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, - int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni) +void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni) { int totalIterations = l_nrbf3 * Ni; Kokkos::parallel_for("ThreeBodyDesc", totalIterations, KOKKOS_LAMBDA(int idx) { int m = idx % l_nrbf3; - int i = idx / l_nrbf3; + int i = idx / l_nrbf3; int nmi = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3*i; for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); @@ -926,24 +926,24 @@ void PairPODKokkos::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_po int nn = n2 - n1; int ipm = i + Ni * (p + l_nabf3 * m); int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i1 = 0; i1 < l_nelements; i1++) { for (int i2 = i1; i2 < l_nelements; i2++) { double tmp=0; - for (int q = 0; q < nn; q++) { - tmp += l_pc3(n1 + q) * l_sumU(i1 + l_nelements * (n1 + q) + nmi) * l_sumU(i2 + l_nelements * (n1 + q) + nmi); + for (int q = 0; q < nn; q++) { + tmp += l_pc3(n1 + q) * l_sumU(i1 + l_nelements * (n1 + q) + nmi) * l_sumU(i2 + l_nelements * (n1 + q) + nmi); } d3(ipm + totalIterations * l_nabf3 * k) = tmp; k += 1; } } } - }); + }); } template -void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, +void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij) { int totalIterations = l_nrbf3 * Nij; @@ -958,89 +958,89 @@ void PairPODKokkos::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p double rbfzBase = l_rbfz(idxR); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { double c3 = 2.0 * cb3(l_idxi(j) + Ni*p + Ni*l_nabf3*m); - int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); - for (int q = 0; q < nn; q++) { - int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - double f = c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); - int idxA = j + Nij*idxNQ; // Pre-compute the index for abf - double abfA = l_abf(idxA); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + double f = c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); // Use the pre-computed indices to update dd3 fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } else { int N3 = Ni * l_nabf3 * l_nrbf3; Kokkos::parallel_for("threebody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf3; // Derive the original j value - int m = idx % l_nrbf3; // Derive the original m value + int m = idx % l_nrbf3; // Derive the original m value int i2 = l_tj(j) - 1; - int idxK = l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi(j); - int idxR = j + Nij * m; // Pre-compute the index for rbf + int idxK = l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi(j); + int idxR = j + Nij * m; // Pre-compute the index for rbf double rbfBase = l_rbf(idxR); double rbfxBase = l_rbfx(idxR); double rbfyBase = l_rbfy(idxR); double rbfzBase = l_rbfz(idxR); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int nn = l_pn3(p + 1) - n1; int jmp = l_idxi(j) + Ni*(p + l_nabf3*m); - for (int i1 = 0; i1 < l_nelements; i1++) { - double c3 = (i1 == i2) ? 2.0 : 1.0; + for (int i1 = 0; i1 < l_nelements; i1++) { + double c3 = (i1 == i2) ? 2.0 : 1.0; c3 = c3 * cb3(jmp + N3*l_elemindex(i2 + l_nelements * i1)); for (int q = 0; q < nn; q++) { - int idxNQ = n1 + q; // Combine n1 and q into a single index - int idxA = j + Nij*idxNQ; // Pre-compute the index for abf - double abfA = l_abf(idxA); - double f = c3 * l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); + int idxNQ = n1 + q; // Combine n1 and q into a single index + int idxA = j + Nij*idxNQ; // Pre-compute the index for abf + double abfA = l_abf(idxA); + double f = c3 * l_pc3(idxNQ) * l_sumU(i1 + l_nelements * idxNQ + idxK); fx += f * (l_abfx(idxA) * rbfBase + rbfxBase * abfA); fy += f * (l_abfy(idxA) * rbfBase + rbfyBase * abfA); - fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); - } + fz += f * (l_abfz(idxA) * rbfBase + rbfzBase * abfA); + } } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative - }); + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); } } template -void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, - t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, +void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, + t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni) { int totalIterations = l_nrbf3 * Ni; if (l_nelements==1) { Kokkos::parallel_for("threebody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf3; // Calculate j using integer division - int m = idx % l_nrbf3; // Calculate m using modulo operation + int m = idx % l_nrbf3; // Calculate m using modulo operation for (int p = 0; p < l_nabf3; p++) { double c3 = 2.0 * cb3(i + Ni*p + Ni*l_nabf3*m); - int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int n1 = l_pn3(p); + int nn = l_pn3(p + 1) - n1; int idxU = l_K3 * m + l_K3*l_nrbf3*i; - for (int q = 0; q < nn; q++) { - int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU - fb3(idxNQ + idxU) += c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); + for (int q = 0; q < nn; q++) { + int idxNQ = n1 + q; // Combine n1 and q into a single index for pc3 and sumU + fb3(idxNQ + idxU) += c3 * l_pc3(idxNQ) * l_sumU(idxNQ + idxU); } } }); @@ -1049,76 +1049,76 @@ void PairPODKokkos::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, int N3 = Ni * l_nabf3 * l_nrbf3; Kokkos::parallel_for("threebody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf3; // Derive the original j value - int m = idx % l_nrbf3; // Derive the original m value + int m = idx % l_nrbf3; // Derive the original m value for (int p = 0; p < l_nabf3; p++) { int n1 = l_pn3(p); - int nn = l_pn3(p + 1) - n1; + int nn = l_pn3(p + 1) - n1; int jmp = i + Ni*(p + l_nabf3*m); for (int q = 0; q < nn; q++) { - int k = n1 + q; // Combine n1 and q into a single index - int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*i; + int k = n1 + q; // Combine n1 and q into a single index + int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*i; for (int i1 = 0; i1 < l_nelements; i1++) { double tm = l_pc3[k] * l_sumU[i1 + idxU]; for (int i2 = i1; i2 < l_nelements; i2++) { - int em = l_elemindex[i2 + l_nelements * i1]; + int em = l_elemindex[i2 + l_nelements * i1]; double t1 = tm * cb3[jmp + N3*em]; // Ni * nabf3 * nrbf3 * nelements*(nelements+1)/2 - fb3[i2 + idxU] += t1; // K3*nrbf3*Ni + fb3[i2 + idxU] += t1; // K3*nrbf3*Ni fb3[i1 + idxU] += l_pc3[k] * cb3[jmp + N3*em] * l_sumU[i2 + idxU]; } - } + } } } - }); + }); } } template -void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, +void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) { int totalIterations = l_nrbf4 * Ni; Kokkos::parallel_for("fourbodydesc", totalIterations, KOKKOS_LAMBDA(int idx) { int m = idx % l_nrbf4; - int i = idx / l_nrbf4; + int i = idx / l_nrbf4; int idxU = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { - for (int i2 = i1; i2 < l_nelements; i2++) { - for (int i3 = i2; i3 < l_nelements; i3++) { + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { double tmp = 0.0; - for (int q = 0; q < nn; q++) { + for (int q = 0; q < nn; q++) { int c = l_pc4(n1 + q); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); - int j3 = l_pb4(n1 + q + 2 * l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); tmp += c * l_sumU(idxU + i1 + l_nelements * j1) * l_sumU(idxU + i2 + l_nelements * j2) * l_sumU(idxU + i3 + l_nelements * j3); } - int kk = p + l_nabf4 * m + l_nabf4 * l_nrbf4 * k; + int kk = p + l_nabf4 * m + l_nabf4 * l_nrbf4 * k; d4(i + Ni * kk) = tmp; - k += 1; + k += 1; } } } } - }); + }); } template -void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, +void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) { int totalIterations = l_nrbf4 * Nij; if (l_nelements==1) { Kokkos::parallel_for("fourbody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value - int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j); int baseIdxJ = j + Nij * m; // Pre-compute the index for rbf double rbfBase = l_rbf(baseIdxJ); double rbfxBase = l_rbfx(baseIdxJ); @@ -1126,7 +1126,7 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po double rbfzBase = l_rbfz(baseIdxJ); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); @@ -1134,22 +1134,22 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po double c4 = cb4(l_idxi(j) + Ni*p + Ni*l_nabf4*m); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index - double c = c4 * l_pc4[idxNQ]; + double c = c4 * l_pc4[idxNQ]; int j1 = l_pb4(idxNQ); int j2 = l_pb4(idxNQ + l_Q4); int j3 = l_pb4(idxNQ + 2 * l_Q4); double c1 = l_sumU(idxU + j1); double c2 = l_sumU(idxU + j2); - double c3 = l_sumU(idxU + j3); - double t12 = c * c1 * c2; + double c3 = l_sumU(idxU + j3); + double t12 = c * c1 * c2; double t13 = c * c1 * c3; double t23 = c * c2 * c3; - - // Pre-calculate commonly used indices + + // Pre-calculate commonly used indices int baseIdxJ3 = j + Nij * j3; // Common index for j3 terms int baseIdxJ2 = j + Nij * j2; // Common index for j2 terms int baseIdxJ1 = j + Nij * j1; // Common index for j1 terms - + // Temporary variables to store repeated calculations double abfBaseJ1 = l_abf(baseIdxJ1); double abfBaseJ2 = l_abf(baseIdxJ2); @@ -1166,54 +1166,54 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po + t23 * (l_abfz(baseIdxJ1) * rbfBase + rbfzBase * abfBaseJ1); } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } - else { + else { int N3 = Ni * l_nabf4 * l_nrbf4; Kokkos::parallel_for("fourbody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) { int j = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value + int m = idx % l_nrbf4; // Derive the original m value int idxM = j + Nij * m; double rbfM = l_rbf(idxM); double rbfxM = l_rbfx(idxM); double rbfyM = l_rbfy(idxM); double rbfzM = l_rbfz(idxM); - int typej = l_tj(j) - 1; + int typej = l_tj(j) - 1; double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; int jpm = l_idxi(j) + Ni*p + Ni*l_nabf4*m; - int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { - for (int i2 = i1; i2 < l_nelements; i2++) { - for (int i3 = i2; i3 < l_nelements; i3++) { - for (int q = 0; q < nn; q++) { - double c = l_pc4(n1 + q) * cb4(jpm + N3*k); + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { + for (int i2 = i1; i2 < l_nelements; i2++) { + for (int i3 = i2; i3 < l_nelements; i3++) { + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q) * cb4(jpm + N3*k); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); int j3 = l_pb4(n1 + q + 2 * l_Q4); - + int idx1 = i1 + l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); int idx2 = i2 + l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); - int idx3 = i3 + l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); + int idx3 = i3 + l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * l_idxi(j); double c1 = l_sumU(idx1); double c2 = l_sumU(idx2 ); - double c3 = l_sumU(idx3); - double t12 = c*(c1 * c2); + double c3 = l_sumU(idx3); + double t12 = c*(c1 * c2); double t13 = c*(c1 * c3); - double t23 = c*(c2 * c3); - + double t23 = c*(c2 * c3); + int idxJ3 = j + Nij * j3; int idxJ2 = j + Nij * j2; - int idxJ1 = j + Nij * j1; + int idxJ1 = j + Nij * j1; double abfJ1 = l_abf(idxJ1); double abfJ2 = l_abf(idxJ2); double abfJ3 = l_abf(idxJ3); @@ -1226,7 +1226,7 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po double abfzJ1 = l_abfz(idxJ1); double abfzJ2 = l_abfz(idxJ2); double abfzJ3 = l_abfz(idxJ3); - + // Compute contributions for each condition if (typej == i3) { fx += t12 * (abfxJ3 * rbfM + rbfxM * abfJ3); @@ -1242,32 +1242,32 @@ void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po fx += t23 * (abfxJ1 * rbfM + rbfxM * abfJ1); fy += t23 * (abfyJ1 * rbfM + rbfyM * abfJ1); fz += t23 * (abfzJ1 * rbfM + rbfzM * abfJ1); - } + } } k += 1; } } } } - int ii = 3 * j; // Pre-compute the base index for dd3 + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative - }); + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + }); } } template -void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, - t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, +void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, + t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni) { int totalIterations = l_nrbf4 * Ni; if (l_nelements==1) { Kokkos::parallel_for("fourbody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value - int idxU = l_K3 * m + l_K3*l_nrbf3*i; + int m = idx % l_nrbf4; // Derive the original m value + int idxU = l_K3 * m + l_K3*l_nrbf3*i; for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); @@ -1275,62 +1275,62 @@ void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, double c4 = cb4(i + Ni*p + Ni*l_nabf4*m); for (int q = 0; q < nn; q++) { int idxNQ = n1 + q; // Combine n1 and q into a single index - double c = c4 * l_pc4[idxNQ]; + double c = c4 * l_pc4[idxNQ]; int j1 = idxU + l_pb4(idxNQ); int j2 = idxU + l_pb4(idxNQ + l_Q4); int j3 = idxU + l_pb4(idxNQ + 2 * l_Q4); double c1 = l_sumU(j1); double c2 = l_sumU(j2); - double c3 = l_sumU(j3); - fb4[j3] += c * c1 * c2; + double c3 = l_sumU(j3); + fb4[j3] += c * c1 * c2; fb4[j2] += c * c1 * c3; - fb4[j1] += c * c2 * c3; + fb4[j1] += c * c2 * c3; } } }); } - else { + else { int N3 = Ni * l_nabf4 * l_nrbf4; Kokkos::parallel_for("fourbody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx / l_nrbf4; // Derive the original j value - int m = idx % l_nrbf4; // Derive the original m value + int m = idx % l_nrbf4; // Derive the original m value for (int p = 0; p < l_nabf4; p++) { int n1 = l_pa4(p); int n2 = l_pa4(p + 1); int nn = n2 - n1; - int jpm = i + Ni*p + Ni*l_nabf4*m; - for (int q = 0; q < nn; q++) { - double c = l_pc4(n1 + q); + int jpm = i + Ni*p + Ni*l_nabf4*m; + for (int q = 0; q < nn; q++) { + double c = l_pc4(n1 + q); int j1 = l_pb4(n1 + q); int j2 = l_pb4(n1 + q + l_Q4); - int j3 = l_pb4(n1 + q + 2 * l_Q4); + int j3 = l_pb4(n1 + q + 2 * l_Q4); int idx1 = l_nelements * j1 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; int idx2 = l_nelements * j2 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; - int idx3 = l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; - int k = 0; - for (int i1 = 0; i1 < l_nelements; i1++) { + int idx3 = l_nelements * j3 + l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i; + int k = 0; + for (int i1 = 0; i1 < l_nelements; i1++) { double c1 = l_sumU[idx1 + i1]; - for (int i2 = i1; i2 < l_nelements; i2++) { - double c2 = l_sumU[idx2 + i2]; - for (int i3 = i2; i3 < l_nelements; i3++) { - double c3 = l_sumU[idx3 + i3]; + for (int i2 = i1; i2 < l_nelements; i2++) { + double c2 = l_sumU[idx2 + i2]; + for (int i3 = i2; i3 < l_nelements; i3++) { + double c3 = l_sumU[idx3 + i3]; double c4 = c * cb4[jpm + N3*k]; - fb4[idx3 + i3] += c4*(c1 * c2); + fb4[idx3 + i3] += c4*(c1 * c2); fb4[idx2 + i2] += c4*(c1 * c3); - fb4[idx1 + i1] += c4*(c2 * c3); - k += 1; - } + fb4[idx1 + i1] += c4*(c2 * c3); + k += 1; + } } } } } - }); + }); } } template -void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, +void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij) { int totalIterations = l_nrbf3 * Nij; @@ -1345,23 +1345,23 @@ void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoe double rbfzBase = l_rbfz(idxR); double fx = 0; double fy = 0; - double fz = 0; + double fz = 0; for (int k = 0; k < l_K3; k++) { int idxU = l_nelements * k + l_nelements * l_K3 * m + l_nelements*l_K3*l_nrbf3*l_idxi[j]; double fc = l_forcecoeff[i2 + idxU]; - int idxA = j + Nij*k; // Pre-compute the index for abf - double abfA = l_abf[idxA]; + int idxA = j + Nij*k; // Pre-compute the index for abf + double abfA = l_abf[idxA]; double abfxA = l_abfx[idxA]; double abfyA = l_abfy[idxA]; - double abfzA = l_abfz[idxA]; - fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij + double abfzA = l_abfz[idxA]; + fx += fc * (abfxA * rbfBase + rbfxBase * abfA); // K3*nrbf3*Nij fy += fc * (abfyA * rbfBase + rbfyBase * abfA); - fz += fc * (abfzA * rbfBase + rbfzBase * abfA); - } - int ii = 3 * j; // Pre-compute the base index for dd3 + fz += fc * (abfzA * rbfBase + rbfzBase * abfA); + } + int ii = 3 * j; // Pre-compute the base index for dd3 Kokkos::atomic_add(&fij(0 + ii), fx); // Add the derivative with respect to x to the corresponding descriptor derivative Kokkos::atomic_add(&fij(1 + ii), fy); // Add the derivative with respect to y to the corresponding descriptor derivative - Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative + Kokkos::atomic_add(&fij(2 + ii), fz); // Add the derivative with respect to z to the corresponding descriptor derivative }); } @@ -1378,9 +1378,9 @@ void PairPODKokkos::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2 } template -void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, +void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni) -{ +{ int totalIterations = n12 * Ni; Kokkos::parallel_for("crossdesc_reduction", totalIterations, KOKKOS_LAMBDA(int idx) { int n = idx % Ni; // Ni @@ -1389,9 +1389,9 @@ void PairPODKokkos::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, int k2 = ind2(m); // dd2 int m1 = n + Ni * k1; // d1 int m2 = n + Ni * k2; // d2 - double c = c12(n + Ni * m); - Kokkos::atomic_add(&cb1(m1), c * d2(m2)); - Kokkos::atomic_add(&cb2(m2), c * d1(m1)); + double c = c12(n + Ni * m); + Kokkos::atomic_add(&cb1(m1), c * d2(m2)); + Kokkos::atomic_add(&cb2(m2), c * d1(m1)); }); } @@ -1400,123 +1400,123 @@ void PairPODKokkos::set_array_to_zero(t_pod_1d a, int N) { Kokkos::parallel_for("initialize_array", N, KOKKOS_LAMBDA(int i) { a(i) = 0.0; - }); + }); } template void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij) -{ - auto begin = std::chrono::high_resolution_clock::now(); - auto end = std::chrono::high_resolution_clock::now(); - +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + auto d2 = Kokkos::subview(bd, std::make_pair(0, Ni * nl2)); auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); auto d33 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); auto d34 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); auto d44 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); - - begin = std::chrono::high_resolution_clock::now(); - radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, + + begin = std::chrono::high_resolution_clock::now(); + radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, besseldegree, inversedegree, nbesselpars, ns, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - matrixMultiply(abf, Phi, rbf, Nij, ns, nrbfmax); - matrixMultiply(abfx, Phi, rbfx, Nij, ns, nrbfmax); - matrixMultiply(abfy, Phi, rbfy, Nij, ns, nrbfmax); + end = std::chrono::high_resolution_clock::now(); + comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + matrixMultiply(abf, Phi, rbf, Nij, ns, nrbfmax); + matrixMultiply(abfx, Phi, rbfx, Nij, ns, nrbfmax); + matrixMultiply(abfy, Phi, rbfy, Nij, ns, nrbfmax); matrixMultiply(abfz, Phi, rbfz, Nij, ns, nrbfmax); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[11] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[11] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); set_array_to_zero(d2, Ni*nl2); - twobodydesc(d2, rbf, idxi, tj, nrbf2, Ni, Nij); + twobodydesc(d2, rbf, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; - - if ((nl3 > 0) && (Nij>1)) { - begin = std::chrono::high_resolution_clock::now(); + end = std::chrono::high_resolution_clock::now(); + comptime[12] += std::chrono::duration_cast(end-begin).count()/1e6; + + if ((nl3 > 0) && (Nij>1)) { + begin = std::chrono::high_resolution_clock::now(); angularbasis(abf, abfx, abfy, abfz, rij, pq3, K3, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[13] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[13] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); - set_array_to_zero(sumU, nelements * nrbf3 * K3 * Ni); + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(sumU, nelements * nrbf3 * K3 * Ni); radialangularsum(sumU, rbf, abf, tj, numij, nelements, nrbf3, K3, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[14] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[14] += std::chrono::duration_cast(end-begin).count()/1e6; - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); //set_array_to_zero(d3, Ni*nl3); threebodydesc(d3, sumU, pc3, pn3, nelements, nrbf3, nabf3, K3, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[15] += std::chrono::duration_cast(end-begin).count()/1e6; } - + if ((nl4 > 0) && (Nij>2)) { - begin = std::chrono::high_resolution_clock::now(); - //set_array_to_zero(d4, Ni*nl4); + begin = std::chrono::high_resolution_clock::now(); + //set_array_to_zero(d4, Ni*nl4); fourbodydesc(d4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[16] += std::chrono::duration_cast(end-begin).count()/1e6; } - + if ((nl33>0) && (Nij>3)) { - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; - } - + end = std::chrono::high_resolution_clock::now(); + comptime[17] += std::chrono::duration_cast(end-begin).count()/1e6; + } + if ((nl34>0) && (Nij>4)) { - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); crossdesc(d34, d3, d4, ind34l, ind34r, nl34, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; + end = std::chrono::high_resolution_clock::now(); + comptime[18] += std::chrono::duration_cast(end-begin).count()/1e6; } if ((nl44>0) && (Nij>5)) { - begin = std::chrono::high_resolution_clock::now(); + begin = std::chrono::high_resolution_clock::now(); crossdesc(d44, d4, d4, ind44l, ind44r, nl44, Ni); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; - } + end = std::chrono::high_resolution_clock::now(); + comptime[19] += std::chrono::duration_cast(end-begin).count()/1e6; + } } template void PairPODKokkos::blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni) -{ - auto cefs = coefficients; - auto tyai = typeai; +{ + auto cefs = coefficients; + auto tyai = typeai; int nDes = Mdesc; int nCoeff = nCoeffPerElement; - - Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { int nc = nCoeff*(tyai[n]-1); ei[n] = cefs[0 + nc]; - for (int m=0; m @@ -1527,35 +1527,35 @@ void PairPODKokkos::blockatom_environment_descriptors(t_pod_1d ei, t auto D = Kokkos::subview(pd, std::make_pair(2 * Ni * nClusters, 3 * Ni * nClusters)); auto pca = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters, 3 * Ni * nClusters + Ni * nComponents)); auto sumD = Kokkos::subview(pd, std::make_pair(3 * Ni * nClusters + Ni * nComponents, 3 * Ni * nClusters + Ni * nComponents + Ni)); - + auto proj = Proj; auto cent = Centroids; - auto cefs = coefficients; - auto tyai = typeai; - + auto cefs = coefficients; + auto tyai = typeai; + int nCom = nComponents; int nCls = nClusters; int nDes = Mdesc; int nCoeff = nCoeffPerElement; - + int totalIterations = Ni*nCom; - Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx % Ni; - int k = idx / Ni; + int k = idx / Ni; double sum = 0.0; int typei = tyai[i]-1; for (int m = 0; m < nDes; m++) { sum += proj[k + nCom*m + nCom*nDes*typei] * B[i + Ni*m]; } - pca[i + Ni*k] = sum; + pca[i + Ni*k] = sum; }); - + totalIterations = Ni*nCls; - Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) { + Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) { int i = idx % Ni; - int j = idx / Ni; + int j = idx / Ni; int typei = tyai[i]-1; - double sum = 1e-20; + double sum = 1e-20; for (int k = 0; k < nCom; k++) { double c = cent[k + j * nCom + nCls*nCom*typei]; double p = pca[i + Ni*k]; @@ -1563,49 +1563,49 @@ void PairPODKokkos::blockatom_environment_descriptors(t_pod_1d ei, t } D[i + Ni*j] = 1.0 / sum; }); - - Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) { - double sum = 0; - for (int j = 0; j < nCls; j++) sum += D[i + Ni*j]; + + Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) { + double sum = 0; + for (int j = 0; j < nCls; j++) sum += D[i + Ni*j]; sumD[i] = sum; - for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum; + for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum; }); - - Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { + + Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) { int nc = nCoeff*(tyai[n]-1); ei[n] = cefs[0 + nc]; for (int k = 0; k::blockatom_environment_descriptors(t_pod_1d ei, t double dD_dB = 0.0; double D2 = 2 * D[i + Ni*k] * D[i + Ni*k]; for (int n = 0; n < nCom; n++) { - double dD_dpca = D2 * (cent[n + k * nCom + nCls*nCom*typei] - pca[i + Ni*n]); + double dD_dpca = D2 * (cent[n + k * nCom + nCls*nCom*typei] - pca[i + Ni*n]); dD_dB += dD_dpca * proj[n + m * nCom + nCom*nDes*typei]; - } + } dP_dB += dP_dD * dD_dB; - } - sum += cp[i + Ni*j]*dP_dB; + } + sum += cp[i + Ni*j]*dP_dB; } cb[i + Ni*m] += sum; - }); + }); } template void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij) -{ - auto begin = std::chrono::high_resolution_clock::now(); - auto end = std::chrono::high_resolution_clock::now(); - +{ + auto begin = std::chrono::high_resolution_clock::now(); + auto end = std::chrono::high_resolution_clock::now(); + // calculate base descriptors and their derivatives with respect to atom coordinates - begin = std::chrono::high_resolution_clock::now(); - blockatom_base_descriptors(bd, Ni, Nij); + begin = std::chrono::high_resolution_clock::now(); + blockatom_base_descriptors(bd, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[4] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - if (nClusters > 1) { + end = std::chrono::high_resolution_clock::now(); + comptime[4] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + if (nClusters > 1) { blockatom_environment_descriptors(l_ei, cb, bd, Ni); } else { blockatom_base_coefficients(l_ei, cb, bd, Ni); - } + } Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[5] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); + end = std::chrono::high_resolution_clock::now(); + comptime[5] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); auto d3 = Kokkos::subview(bd, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); - auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); + auto d4 = Kokkos::subview(bd, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); auto cb2 = Kokkos::subview(cb, std::make_pair(0, Ni * nl2)); auto cb3 = Kokkos::subview(cb, std::make_pair(Ni * nl2, Ni * (nl2 + nl3))); auto cb4 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3), Ni * (nl2 + nl3 + nl4))); auto cb33 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4), Ni * (nl2 + nl3 + nl4 + nl33))); auto cb34 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33), Ni * (nl2 + nl3 + nl4 + nl33 + nl34))); auto cb44 = Kokkos::subview(cb, std::make_pair(Ni * (nl2 + nl3 + nl4 + nl33 + nl34), Ni * (nl2 + nl3 + nl4 + nl33 + nl34 + nl44))); - + if ((nl33>0) && (Nij>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); } if ((nl34>0) && (Nij>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - } + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } if ((nl44>0) && (Nij>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - } + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[6] += std::chrono::duration_cast(end-begin).count()/1e6; - - begin = std::chrono::high_resolution_clock::now(); - set_array_to_zero(l_fij, 3*Nij); - if ((nl2 > 0) && (Nij>0)) twobody_forces(l_fij, cb2, rbfx, rbfy, rbfz, idxi, tj, nrbf2, Ni, Nij); + end = std::chrono::high_resolution_clock::now(); + comptime[6] += std::chrono::duration_cast(end-begin).count()/1e6; + + begin = std::chrono::high_resolution_clock::now(); + set_array_to_zero(l_fij, 3*Nij); + if ((nl2 > 0) && (Nij>0)) twobody_forces(l_fij, cb2, rbfx, rbfy, rbfz, idxi, tj, nrbf2, Ni, Nij); Kokkos::fence(); - end = std::chrono::high_resolution_clock::now(); - comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; - - set_array_to_zero(forcecoeff, nelements * nrbf3 * K3 * Ni); - if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, sumU, + end = std::chrono::high_resolution_clock::now(); + comptime[7] += std::chrono::duration_cast(end-begin).count()/1e6; + + set_array_to_zero(forcecoeff, nelements * nrbf3 * K3 * Ni); + if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, sumU, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni); - if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, - pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); - if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, + if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, + pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); + if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, idxi, tj, nelements, nrbf3, nabf3, K3, Nij); - -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, + +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, // idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); // Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; -// -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, -// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); +// end = std::chrono::high_resolution_clock::now(); +// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; +// +// begin = std::chrono::high_resolution_clock::now(); +// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, +// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); // Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; +// end = std::chrono::high_resolution_clock::now(); +// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template -void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) { auto l_f = f; Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) { @@ -1724,7 +1724,7 @@ void PairPODKokkos::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_ } template -void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) +void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) { auto l_eatom = d_eatom; @@ -1748,40 +1748,40 @@ void PairPODKokkos::tallyenergy(t_pod_1d l_ei, int istart, int Ni) } template -void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) -{ +void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij) +{ auto l_vatom = d_vatom; if (vflag_global) { for (int j=0; j<3; j++) { - F_FLOAT sum = 0.0; - Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { + F_FLOAT sum = 0.0; + Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(j + k3) * l_fij(j + k3); }, sum); - virial[j] -= sum; + virial[j] -= sum; } - F_FLOAT sum = 0.0; + F_FLOAT sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(k3) * l_fij(1 + k3); }, sum); - virial[3] -= sum; - - sum = 0.0; + virial[3] -= sum; + + sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(k3) * l_fij(2 + k3); }, sum); - virial[4] -= sum; - - sum = 0.0; + virial[4] -= sum; + + sum = 0.0; Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) { int k3 = 3*k; update += l_rij(1+k3) * l_fij(2+k3); }, sum); - virial[5] -= sum; + virial[5] -= sum; } if (vflag_atom) { @@ -1812,9 +1812,9 @@ void PairPODKokkos::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po template void PairPODKokkos::savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols) { - auto A = Kokkos::create_mirror_view(d_A); - Kokkos::deep_copy(A, d_A); - + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + FILE *fp = fopen(filename.c_str(), "wb"); double sz[2]; sz[0] = (double) nrows; @@ -1827,9 +1827,9 @@ void PairPODKokkos::savematrix2binfile(std::string filename, t_pod_1 template void PairPODKokkos::saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols) { - auto A = Kokkos::create_mirror_view(d_A); - Kokkos::deep_copy(A, d_A); - + auto A = Kokkos::create_mirror_view(d_A); + Kokkos::deep_copy(A, d_A); + FILE *fp = fopen(filename.c_str(), "wb"); int sz[2]; sz[0] = nrows; @@ -1842,28 +1842,28 @@ void PairPODKokkos::saveintmatrix2binfile(std::string filename, t_po template void PairPODKokkos::savedatafordebugging() { - saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1); - saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1); - saveintmatrix2binfile("podkkai.bin", ai, nij, 1); - saveintmatrix2binfile("podkkaj.bin", aj, nij, 1); - saveintmatrix2binfile("podkkti.bin", ti, nij, 1); - saveintmatrix2binfile("podkktj.bin", tj, nij, 1); - saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1); + saveintmatrix2binfile("podkktypeai.bin", typeai, ni, 1); + saveintmatrix2binfile("podkknumij.bin", numij, ni+1, 1); + saveintmatrix2binfile("podkkai.bin", ai, nij, 1); + saveintmatrix2binfile("podkkaj.bin", aj, nij, 1); + saveintmatrix2binfile("podkkti.bin", ti, nij, 1); + saveintmatrix2binfile("podkktj.bin", tj, nij, 1); + saveintmatrix2binfile("podkkidxi.bin", idxi, nij, 1); savematrix2binfile("podkkrbf.bin", rbf, nrbfmax, nij); savematrix2binfile("podkkrbfx.bin", rbfx, nrbfmax, nij); savematrix2binfile("podkkrbfy.bin", rbfy, nrbfmax, nij); - savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij); + savematrix2binfile("podkkrbfz.bin", rbfz, nrbfmax, nij); int kmax = (K3 > ns) ? K3 : ns; savematrix2binfile("podkkabf.bin", abf, kmax, nij); savematrix2binfile("podkkabfx.bin", abfx, kmax, nij); savematrix2binfile("podkkabfy.bin", abfy, kmax, nij); - savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); - savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); - savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podkkabfz.bin", abfz, kmax, nij); + savematrix2binfile("podkkbd.bin", bd, ni, Mdesc); + savematrix2binfile("podkksumU.bin", sumU, nelements * K3 * nrbfmax, ni); savematrix2binfile("podkkrij.bin", rij, 3, nij); savematrix2binfile("podkkfij.bin", fij, 3, nij); - savematrix2binfile("podkkei.bin", ei, ni, 1); - + savematrix2binfile("podkkei.bin", ei, ni, 1); + error->all(FLERR, "Save data and stop the run for debugging"); } diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index 41dc89cd30..ab6cd3f827 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -32,7 +32,7 @@ namespace LAMMPS_NS { template class PairPODKokkos : public PairPOD { - public: + public: typedef DeviceType device_type; typedef ArrayTypes AT; @@ -43,7 +43,7 @@ class PairPODKokkos : public PairPOD { void coeff(int, char **) override; void init_style() override; double init_one(int, int) override; - + //protected: int inum, maxneigh; int host_flag; @@ -53,7 +53,7 @@ class PairPODKokkos : public PairPOD { typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d d_ilist; - typename AT::t_int_1d d_numneigh; + typename AT::t_int_1d d_numneigh; // typename AT::t_int_1d_randomread d_ilist; // typename AT::t_int_1d_randomread d_numneigh; @@ -74,34 +74,34 @@ class PairPODKokkos : public PairPOD { friend void pair_virial_fdotr_compute(PairPODKokkos*); - void grow(int, int); + void grow(int, int); void copy_from_pod_class(EAPOD *podptr); void divideInterval(int *intervals, int N, int M); - int calculateNumberOfIntervals(int N, int intervalSize); + int calculateNumberOfIntervals(int N, int intervalSize); void grow_atoms(int Ni); void grow_pairs(int Nij); - + void allocate() override; double memory_usage() override; - typedef Kokkos::View t_pod_1i; + typedef Kokkos::View t_pod_1i; typedef Kokkos::View t_pod_1d; // typedef Kokkos::View t_pod_2i; // typedef Kokkos::View t_pod_2d; // typedef Kokkos::View t_pod_3d3; - + int atomBlockSize; // size of each atom block int nAtomBlocks; // number of atoms blocks int atomBlocks[101]; // atom blocks double comptime[100]; int timing; - - int ni; // number of atoms i in the current atom block - int nij; // number of pairs (i,j) in the current atom block + + int ni; // number of atoms i in the current atom block + int nij; // number of pairs (i,j) in the current atom block int nimax; // maximum number of atoms i - int nijmax; // maximum number of pairs (i,j) - - int nelements; // number of elements + int nijmax; // maximum number of pairs (i,j) + + int nelements; // number of elements int onebody; // one-body descriptors int besseldegree; // degree of Bessel functions int inversedegree; // degree of inverse functions @@ -110,116 +110,116 @@ class PairPODKokkos : public PairPOD { int ns; // number of snapshots for radial basis functions int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions - int nabf3, nabf4; // number of angular basis functions + int nabf3, nabf4; // number of angular basis functions int K3, K4, Q4; // number of monomials - + // environmental variables int nClusters; // number of environment clusters int nComponents; // number of principal components - int Mdesc; // number of base descriptors + int Mdesc; // number of base descriptors double rin; // inner cut-off radius double rcut; // outer cut-off radius - double rmax; // rcut - rin + double rmax; // rcut - rin double rcutsq; - + t_pod_1d rij; // (xj - xi) for all pairs (I, J) t_pod_1d fij; // force for all pairs (I, J) t_pod_1d ei; // energy for each atom I t_pod_1i typeai; // types of atoms I only - t_pod_1i numij; // number of pairs (I, J) for each atom I + t_pod_1i numij; // number of pairs (I, J) for each atom I t_pod_1i idxi; // storing linear indices of atom I for all pairs (I, J) t_pod_1i ai; // IDs of atoms I for all pairs (I, J) t_pod_1i aj; // IDs of atoms J for all pairs (I, J) t_pod_1i ti; // types of atoms I for all pairs (I, J) - t_pod_1i tj; // types of atoms J for all pairs (I, J) + t_pod_1i tj; // types of atoms J for all pairs (I, J) t_pod_1d besselparams; t_pod_1d Phi; // eigenvectors matrix ns x ns - t_pod_1d rbf; // radial basis functions nij x nrbfmax - t_pod_1d rbfx; // x-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbf; // radial basis functions nij x nrbfmax + t_pod_1d rbfx; // x-derivatives of radial basis functions nij x nrbfmax t_pod_1d rbfy; // y-derivatives of radial basis functions nij x nrbfmax - t_pod_1d rbfz; // z-derivatives of radial basis functions nij x nrbfmax + t_pod_1d rbfz; // z-derivatives of radial basis functions nij x nrbfmax t_pod_1d abf; // angular basis functions nij x K3 t_pod_1d abfx; // x-derivatives of angular basis functions nij x K3 - t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 + t_pod_1d abfy; // y-derivatives of angular basis functions nij x K3 t_pod_1d abfz; // z-derivatives of angular basis functions nij x K3 t_pod_1d sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements t_pod_1d forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements t_pod_1d Proj; // PCA Projection matrix - t_pod_1d Centroids; // centroids of the clusters + t_pod_1d Centroids; // centroids of the clusters t_pod_1d bd; // base descriptors ni x Mdesc t_pod_1d cb; // force coefficients for base descriptors ni x Mdesc t_pod_1d pd; // environment probability descriptors ni x (1 + nComponents + 3*nClusters) t_pod_1d coefficients; // coefficients nCoeffPerElement x nelements t_pod_1i pq3, pn3, pc3; // arrays to compute 3-body angular basis functions - t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions + t_pod_1i pa4, pb4, pc4; // arrays to compute 4-body angular basis functions t_pod_1i ind33l, ind33r; // nl33 t_pod_1i ind34l, ind34r; // nl34 t_pod_1i ind44l, ind44r; // nl44 - t_pod_1i elemindex; - + t_pod_1i elemindex; + void set_array_to_zero(t_pod_1d a, int N); - + int NeighborCount(t_pod_1i, double, int, int); - - void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, + + void NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, t_pod_1i l_typeai, t_pod_1i l_idxi, t_pod_1i l_ai, t_pod_1i l_aj, t_pod_1i l_ti, t_pod_1i l_tj, double l_rcutsq, int gi1, int Ni); - - void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, - t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); - - void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); - + + void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, + t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, + int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); + + void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); + void angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N); - - void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, + t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N); + + void radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf, t_pod_1d l_abf, t_pod_1i l_tj, t_pod_1i l_numij, const int l_nelements, const int l_nrbf3, const int l_K3, const int Ni, const int Nij); - void twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); - - void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, + void twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); + + void threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni); - - void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, + + void fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); - + void crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); - - void crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, - t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); + + void crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2, t_pod_1d c12, t_pod_1d d1, + t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni); void blockatom_base_descriptors(t_pod_1d bd, int Ni, int Nij); void blockatom_base_coefficients(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - void blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); - - void twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, + void blockatom_environment_descriptors(t_pod_1d ei, t_pod_1d cb, t_pod_1d B, int Ni); + + void twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij); - void threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, + void threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); - void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, - t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, - t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, + t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, + t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); - - void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, + + void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, t_pod_1i l_pn3, t_pod_1i l_elemindex, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni); - - void fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, t_pod_1d l_sumU, t_pod_1i l_pa4, + + void fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, t_pod_1d l_sumU, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni); - void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, - t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, + void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, + t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij); - + void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); void tallyenergy(t_pod_1d l_ei, int istart, int Ni); - void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); - void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); - + void tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij); + void savematrix2binfile(std::string filename, t_pod_1d d_A, int nrows, int ncols); void saveintmatrix2binfile(std::string filename, t_pod_1i d_A, int nrows, int ncols); void savedatafordebugging(); diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 3a2ef12b9a..29a6dc060a 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -34,33 +34,33 @@ enum{SCALAR,VECTOR,ARRAY}; ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) -{ +{ int nargmin = 7; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - - //size_array_rows = 1 + 3*atom->natoms; + map_element2type(narg - 6, arg + 6, podptr->nelements); + + //size_array_rows = 1 + 3*atom->natoms; //size_array_cols = podptr->nCoeffAll; - + cutmax = podptr->rcut; - nmax = 0; + nmax = 0; nijmax = 0; pod = nullptr; - elements = nullptr; - + elements = nullptr; + size_peratom_cols = podptr->Mdesc * podptr->nClusters; peratom_flag = 1; } @@ -120,23 +120,23 @@ void ComputePODAtom::compute_peratom() for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { pod[i][icoeff] = 0.0; } - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; + int i = ilist[ii]; int jnum = numneigh[i]; // allocate temporary memory @@ -145,32 +145,32 @@ void ComputePODAtom::compute_peratom() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); if (nClusters>1) { // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int k = 0; k < nClusters; k++) for (int m = 0; m < Mdesc; m++) { int mk = m + Mdesc*k; - pod[i][mk] = pd[k]*bd[m]; + pod[i][mk] = pd[k]*bd[m]; // for (int n=0; nall(FLERR, "Illegal compute {} command", style); + if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - - size_array_rows = 1 + 3*atom->natoms; + map_element2type(narg - 6, arg + 6, podptr->nelements); + + size_array_rows = 1 + 3*atom->natoms; size_array_cols = podptr->nCoeffAll; cutmax = podptr->rcut; - + nijmax = 0; pod = nullptr; - elements = nullptr; + elements = nullptr; } /* ---------------------------------------------------------------------- */ @@ -87,7 +87,7 @@ void ComputePODGlobal::init() if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) error->warning(FLERR,"More than one compute pod"); - + // allocate memory for global array memory->create(pod,size_array_rows,size_array_cols, "compute_pod_global:pod"); @@ -105,7 +105,7 @@ void ComputePODGlobal::init_list(int /*id*/, NeighList *ptr) void ComputePODGlobal::compute_array() { - // int ntotal = atom->nlocal + atom->nghost; + // int ntotal = atom->nlocal + atom->nghost; invoked_peratom = update->ntimestep; // clear global array @@ -113,23 +113,23 @@ void ComputePODGlobal::compute_array() for (int irow = 0; irow < size_array_rows; irow++) for (int icoeff = 0; icoeff < size_array_cols; icoeff++) pod[irow][icoeff] = 0.0; - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; int nCoeffPerElement = podptr->nCoeffPerElement; - + double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; @@ -140,22 +140,22 @@ void ComputePODGlobal::compute_array() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; - + // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor @@ -163,7 +163,7 @@ void ComputePODGlobal::compute_array() // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int j = 0; j < nClusters; j++) { for (int m=0; mall(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_local:map"); - - map_element2type(narg - 6, arg + 6, podptr->nelements); - + + map_element2type(narg - 6, arg + 6, podptr->nelements); + int numdesc = podptr->Mdesc * podptr->nClusters; - size_array_rows = 1 + 3*atom->natoms; + size_array_rows = 1 + 3*atom->natoms; size_array_cols = atom->natoms*numdesc; cutmax = podptr->rcut; - + nijmax = 0; pod = nullptr; - elements = nullptr; + elements = nullptr; } /* ---------------------------------------------------------------------- */ @@ -89,7 +89,7 @@ void ComputePODLocal::init() if (modify->get_compute_by_style("pod").size() > 1 && comm->me == 0) error->warning(FLERR,"More than one compute pod"); - + // allocate memory for global array memory->create(pod,size_array_rows,size_array_cols, "compute_pod_local:pod"); @@ -107,7 +107,7 @@ void ComputePODLocal::init_list(int /*id*/, NeighList *ptr) void ComputePODLocal::compute_array() { - // int ntotal = atom->nlocal + atom->nghost; + // int ntotal = atom->nlocal + atom->nghost; invoked_peratom = update->ntimestep; // clear global array @@ -115,22 +115,22 @@ void ComputePODLocal::compute_array() for (int irow = 0; irow < size_array_rows; irow++) for (int icoeff = 0; icoeff < size_array_cols; icoeff++) pod[irow][icoeff] = 0.0; - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; - + double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; @@ -141,32 +141,32 @@ void ComputePODLocal::compute_array() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; - + // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; - double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + double *bdd = &podptr->bdd[0]; + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); if (nClusters>1) { // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int k = 0; k < nClusters; k++) for (int m = 0; m < Mdesc; m++) { int imk = m + Mdesc*k + Mdesc*nClusters*i; - pod[0][imk] = pd[k]*bd[m]; + pod[0][imk] = pd[k]*bd[m]; for (int n=0; nall(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); - + std::string pod_file = std::string(arg[3]); // pod input file std::string coeff_file = ""; // coefficient input file std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - + std::string centroid_file = std::string(arg[5]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - + map_element2type(narg - 6, arg + 6, podptr->nelements); + cutmax = podptr->rcut; - nmax = 0; + nmax = 0; nijmax = 0; pod = nullptr; - elements = nullptr; - + elements = nullptr; + size_peratom_cols = podptr->Mdesc * podptr->nClusters*3*atom->natoms; peratom_flag = 1; } @@ -117,23 +117,23 @@ void ComputePODDAtom::compute_peratom() for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { pod[i][icoeff] = 0.0; } - + // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - + double **x = atom->x; int **firstneigh = list->firstneigh; int *numneigh = list->numneigh; int *type = atom->type; int *ilist = list->ilist; - int inum = list->inum; + int inum = list->inum; int nClusters = podptr->nClusters; int Mdesc = podptr->Mdesc; double rcutsq = podptr->rcut*podptr->rcut; - + for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; + int i = ilist[ii]; int jnum = numneigh[i]; // allocate temporary memory @@ -142,34 +142,34 @@ void ComputePODDAtom::compute_peratom() podptr->free_temp_memory(); podptr->allocate_temp_memory(nijmax); } - - rij = &podptr->tmpmem[0]; - tmpmem = &podptr->tmpmem[3*nijmax]; - ai = &podptr->tmpint[0]; - aj = &podptr->tmpint[nijmax]; + + rij = &podptr->tmpmem[0]; + tmpmem = &podptr->tmpmem[3*nijmax]; + ai = &podptr->tmpint[0]; + aj = &podptr->tmpint[nijmax]; ti = &podptr->tmpint[2*nijmax]; tj = &podptr->tmpint[3*nijmax]; // get neighbor list for atom i lammpsNeighborList(x, firstneigh, atom->tag, type, numneigh, rcutsq, i); - + if (nij > 0) { // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); if (nClusters>1) { // peratom env descriptors double *pd = &podptr->pd[0]; double *pdd = &podptr->pdd[0]; - podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); + podptr->peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, nij); for (int n=0; nall(FLERR,"number of coefficients in the coefficient file is not correct"); } if (nClusters > 1) { - // read projection matrix file to podstruct + // read projection matrix file to podstruct if (proj_file != "") { nproj = read_projection_matrix(proj_file); if (nproj != nComponents*Mdesc*nelements) error->all(FLERR,"number of coefficients in the projection file is not correct"); } - + // read centroids file to podstruct if (centroids_file != "") { ncentroids = read_centroids(centroids_file); if (ncentroids != nComponents*nClusters*nelements) error->all(FLERR,"number of coefficients in the projection file is not correct"); } - } + } } // destructor @@ -129,7 +129,7 @@ EAPOD::~EAPOD() memory->destroy(bdd); memory->destroy(pd); memory->destroy(pdd); - memory->destroy(coeff); + memory->destroy(coeff); memory->destroy(tmpmem); memory->destroy(tmpint); memory->destroy(pn3); @@ -150,7 +150,7 @@ EAPOD::~EAPOD() memory->destroy(ind44l); memory->destroy(ind33r); memory->destroy(ind34r); - memory->destroy(ind44r); + memory->destroy(ind44r); } void EAPOD::read_pod_file(std::string pod_file) @@ -268,7 +268,7 @@ void EAPOD::read_pod_file(std::string pod_file) if (P4 < P44) error->all(FLERR,"seven-body angular degree must be equal or less than four-body angular degree"); if (P3 > 12) error->all(FLERR,"three-body angular degree must be equal or less than 12"); - if (P4 > 6) error->all(FLERR,"four-body angular degree must be equal or less than 6"); + if (P4 > 6) error->all(FLERR,"four-body angular degree must be equal or less than 6"); int Ne = nelements; memory->create(elemindex, Ne*Ne, "elemindex"); @@ -416,7 +416,7 @@ void EAPOD::read_pod_file(std::string pod_file) utils::logmesg(lmp, "number of local descriptors per element for five-body potential: {}\n", nl33); utils::logmesg(lmp, "number of local descriptors per element for six-body potential: {}\n", nl34); utils::logmesg(lmp, "number of local descriptors per element for seven-body potential: {}\n", nl44); - utils::logmesg(lmp, "number of local descriptors per element for all potentials: {}\n", nl); + utils::logmesg(lmp, "number of local descriptors per element for all potentials: {}\n", nl); utils::logmesg(lmp, "number of global descriptors: {}\n", nCoeffAll); utils::logmesg(lmp, "**************** End of POD Potentials ****************\n\n"); } @@ -702,7 +702,7 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub for (int i=0; i<3*Nj*Mdesc; i++) bdd1[i] = 0.0; if (Nj == 0) return; - + double *d2 = &bd1[0]; // nl2 double *d3 = &bd1[nl2]; // nl3 double *d4 = &bd1[nl2 + nl3]; // nl4 @@ -711,8 +711,8 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub double *d34 = &bd1[nl2 + nl3 + nl4 + nl23 + nl33]; // nl34 double *d44 = &bd1[nl2 + nl3 + nl4 + nl23 + nl33 + nl34]; // nl44 - double *dd2 = &bdd1[0]; // 3*Nj*nl2 - double *dd3 = &bdd1[3*Nj*nl2]; // 3*Nj*nl3 + double *dd2 = &bdd1[0]; // 3*Nj*nl2 + double *dd3 = &bdd1[3*Nj*nl2]; // 3*Nj*nl3 double *dd4 = &bdd1[3*Nj*(nl2+nl3)]; // 3*Nj*nl4 double *dd23 = &bdd1[3*Nj*(nl2+nl3+nl4)]; // 3*Nj*nl23 double *dd33 = &bdd1[3*Nj*(nl2+nl3+nl4+nl23)]; // 3*Nj*nl33 @@ -797,7 +797,7 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub } } fourbodydescderiv(d4, dd4, sumU, Ux, Uy, Uz, tj, Nj); - + if ((nl34>0) && (Nj>4)) { crossdesc(d34, d3, d4, ind34l, ind34r, nl34); crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, nl34, 3*Nj); @@ -812,39 +812,39 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub } double EAPOD::peratombase_coefficients(double *cb, double *bd, int *ti) -{ +{ int nc = nCoeffPerElement*(ti[0]-1); - + double ei = coeff[0 + nc]; - for (int m=0; m 0) && (Nj>2)) { fourbodydesc(d4, sumU); - + if ((nl34>0) && (Nj>4)) { crossdesc(d34, d3, d4, ind34l, ind34r, nl34); } @@ -1174,47 +1174,47 @@ double EAPOD::peratomenergyforce2(double *fij, double *rij, double *temp, } } } - - double *cb = &bdd[0]; - if (nClusters > 1) { + + double *cb = &bdd[0]; + if (nClusters > 1) { e += peratom_environment_descriptors(cb, bd, &temp[4*n1 + n5 + 4*n2], ti); } else { e += peratombase_coefficients(cb, bd, ti); - } - + } + double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[nl2]; // nl3 double *cb4 = &cb[(nl2 + nl3)]; // nl4 double *cb33 = &cb[(nl2 + nl3 + nl4)]; // nl33 double *cb34 = &cb[(nl2 + nl3 + nl4 + nl33)]; // nl34 double *cb44 = &cb[(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - + if ((nl33>0) && (Nj>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33); + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33); } if ((nl34>0) && (Nj>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34); - } + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34); + } if ((nl44>0) && (Nj>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44); - } - - if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44); + } + + if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); // print_matrix("cb2", 1, nl2, cb2, 1); // print_matrix("rbfx", Nj, nrbf2, rbfx, Nj); // print_matrix("rbfy", Nj, nrbf2, rbfy, Nj); // print_matrix("rbfz", Nj, nrbf2, rbfz, Nj); // print_matrix("fij", 3, Nj, fij, 3); // error->all(FLERR,"stop"); - - // Initialize forcecoeff to zero + + // Initialize forcecoeff to zero double *forcecoeff = &cb[(nl2 + nl3 + nl4)]; // nl33 std::fill(forcecoeff, forcecoeff + nelements * K3 * nrbf3, 0.0); if ((nl3 > 0) && (Nj>1)) threebody_forcecoeff(forcecoeff, cb3, sumU); if ((nl4 > 0) && (Nj>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU); - if ((nl3 > 0) && (Nj>1)) allbody_forces(fij, forcecoeff, Ux, Uy, Uz, tj, Nj); - + if ((nl3 > 0) && (Nj>1)) allbody_forces(fij, forcecoeff, Ux, Uy, Uz, tj, Nj); + return e; } @@ -1222,51 +1222,51 @@ double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj) { if (Nj==0) { - return coeff[nCoeffPerElement*(ti[0]-1)]; + return coeff[nCoeffPerElement*(ti[0]-1)]; } - + int N = 3*Nj; for (int n=0; n 1) { // multi-environment descriptors // calculate multi-environment descriptors and their derivatives with respect to atom coordinates peratomenvironment_descriptors(pd, pdd, bd, bdd, temp, ti[0] - 1, Nj); - + for (int j = 0; jcreate(bd, Mdesc, "bdd"); memory->create(bdd, 3*Nj*Mdesc, "bdd"); memory->create(pd, nClusters, "bdd"); - memory->create(pdd, 3*Nj*nClusters, "bdd"); + memory->create(pdd, 3*Nj*nClusters, "bdd"); } void EAPOD::free_temp_memory() @@ -2684,7 +2684,7 @@ void EAPOD::MatMul(double *c, double *a, double *b, int r1, int c1, int c2) c[i + r1*j] += a[i + r1*k] * b[k + c1*j]; } -void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors) +void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors) { double *ProjMat = &Proj[nComponents*Mdesc*elem]; double *centroids = &Centroids[nComponents*nClusters*elem]; @@ -2693,7 +2693,7 @@ void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dD_dpca = &tmp[nComponents + nClusters]; double *dD_dB = &tmp[nComponents + nClusters + nClusters*nComponents]; double *dP_dD = &tmp[nComponents + nClusters + nClusters*nComponents + nClusters*Mdesc]; - double *dP_dB = &tmp[nComponents + nClusters + nClusters*nComponents + nClusters*Mdesc + nClusters*nClusters]; + double *dP_dB = &tmp[nComponents + nClusters + nClusters*nComponents + nClusters*Mdesc + nClusters*nClusters]; // calculate principal components for (int k = 0; k < nComponents; k++) { @@ -2731,7 +2731,7 @@ void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, char cht = 'T'; double alpha = 1.0, beta = 0.0; DGEMM(&chn, &chn, &nClusters, &Mdesc, &nComponents, &alpha, dD_dpca, &nClusters, ProjMat, &nComponents, &beta, dD_dB, &nClusters); - + // calculate dP_dD double S1 = 1 / sumD; double S2 = sumD * sumD; @@ -2744,12 +2744,12 @@ void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B, dP_dD[j + j * nClusters] += S1; } - // calculate dP_dB = dP_dD * dD_dB, which are derivatives of probabilities with respect to local descriptors + // calculate dP_dB = dP_dD * dD_dB, which are derivatives of probabilities with respect to local descriptors DGEMM(&chn, &chn, &nClusters, &Mdesc, &nClusters, &alpha, dP_dD, &nClusters, dD_dB, &nClusters, &beta, dP_dB, &nClusters); - - // calculate dP_dR = dB_dR * dP_dB , which are derivatives of probabilities with respect to atomic coordinates + + // calculate dP_dR = dB_dR * dP_dB , which are derivatives of probabilities with respect to atomic coordinates int N = 3*nNeighbors; - DGEMM(&chn, &cht, &N, &nClusters, &Mdesc, &alpha, dB_dR, &N, dP_dB, &nClusters, &beta, dP_dR, &N); + DGEMM(&chn, &cht, &N, &nClusters, &Mdesc, &alpha, dB_dR, &N, dP_dB, &nClusters, &beta, dP_dR, &N); } void EAPOD::init3bodyarray(int *np, int *pq, int *pc, int Pa) diff --git a/src/ML-POD/eapod.h b/src/ML-POD/eapod.h index b58114987d..0addbf416f 100644 --- a/src/ML-POD/eapod.h +++ b/src/ML-POD/eapod.h @@ -86,7 +86,7 @@ public: double rin; double rcut; int true4BodyDesc; - + int nelements; // number of elements int pbc[3]; @@ -110,8 +110,8 @@ public: int nClusters; // number of environment clusters int nComponents; // number of principal components //int nNeighbors; // numbe of neighbors - int Mdesc; // number of base descriptors - + int Mdesc; // number of base descriptors + double *Proj; // PCA Projection matrix double *Centroids; // centroids of the clusters double *bd; // base descriptors @@ -125,7 +125,7 @@ public: int Njmax; int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) int nCoeffAll; // number of coefficients for all elements = (nl1 + Mdesc*nClusters)*nelements - int ncoeff; // number of coefficients in the input file + int ncoeff; // number of coefficients in the input file int ns; // number of snapshots for radial basis functions int nd1, nd2, nd3, nd4, nd5, nd6, nd7, nd; // number of global descriptors int nl1, nl2, nl3, nl4, nl5, nl6, nl7, nl; // number of local descriptors @@ -167,19 +167,19 @@ public: int read_projection_matrix(std::string proj_file); int read_centroids(std::string centroids_file); - int estimate_temp_memory(int Nj); - void free_temp_memory(); + int estimate_temp_memory(int Nj); + void free_temp_memory(); void allocate_temp_memory(int Nj); //void mknewcoeff(); void mknewcoeff(double *c, int nc); - void twobodydesc(double *d2, double *rbf, int *tj, int N); + void twobodydesc(double *d2, double *rbf, int *tj, int N); void twobodydescderiv(double *d2, double *dd2, double *rbf, double *rbfx, double *rbfy, double *rbfz, int *tj, int N); void twobody_forces(double *fij, double *cb2, double *rbfx, double *rbfy, double *rbfz, int *tj, int Nj); - + void threebodydesc(double *d3, double *sumU); void threebodydescderiv(double *dd3, double *sumU, double *Ux, double *Uy, double *Uz, int *atomtype, int N); @@ -189,7 +189,7 @@ public: void fourbodydescderiv(double *d4, double *dd4, double *sumU, double *Ux, double *Uy, double *Uz, int *atomtype, int N); void fourbody_forcecoeff(double *fb4, double *cb4, double *sumU); - + void allbody_forces(double *fij, double *forcecoeff, double *rbf, double *rbfx, double *rbfy, double *rbfz, double *abf, double *abfx, double *abfy, double *abfz, int *tj, int Nj); void allbody_forces(double *fij, double *forcecoeff, double *Ux, double *Uy, double *Uz, int *tj, int Nj); @@ -204,7 +204,7 @@ public: int *ti, int *tj, int Nj); double peratombase_coefficients(double *cb, double *bd, int *ti); double peratom_environment_descriptors(double *cb, double *bd, double *tm, int *ti); - + void peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors); void base_descriptors(double *basedesc, double *x, int *atomtype, int *alist, @@ -212,7 +212,7 @@ public: void descriptors(double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, int *jlist, int *pairnumsum, int natom); - + double peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); double peratomenergyforce2(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); @@ -226,8 +226,8 @@ public: void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12); void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, - int *ind1, int *ind2, int n12, int N); - void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + int *ind1, int *ind2, int n12, int N); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, double *d2, int *ind1, int *ind2, int n12); }; diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ca1b27e260..930843dc51 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -64,9 +64,9 @@ void FitPOD::command(int narg, char **arg) cent_file = std::string(arg[4]); // centroid input file else cent_file = ""; - - fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); - + + fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); + desc.nCoeffAll = fastpodptr->nCoeffAll; desc.nClusters = fastpodptr->nClusters; read_data_files(data_file, fastpodptr->species); @@ -76,11 +76,11 @@ void FitPOD::command(int narg, char **arg) if (desc.nClusters > 1) estimate_memory_neighborstruct(envdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); allocate_memory_neighborstruct(); estimate_memory_fastpod(traindata); - estimate_memory_fastpod(testdata); + estimate_memory_fastpod(testdata); allocate_memory_descriptorstruct(fastpodptr->nCoeffAll); if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); - + if (compute_descriptors==0) { if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { @@ -631,7 +631,7 @@ void FitPOD::get_data(datastruct &data, const std::vector &species) // Group weights have same size as energy. memory->create(data.we, n, "fitpod:we"); memory->create(data.wf, n, "fitpod:wf"); - + n = data.num_atom_sum; memory->create(data.position, 3*n, "fitpod:position"); memory->create(data.force, 3*n, "fitpod:force"); @@ -811,7 +811,7 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) // Group weights have same size as energy. memory->create(newdata.we, n, "fitpod:we"); memory->create(newdata.wf, n, "fitpod:wf"); - + n = newdata.num_atom_sum; memory->create(newdata.position, 3*n, "fitpod:newdata_position"); memory->create(newdata.force, 3*n, "fitpod:newdata_force"); @@ -942,7 +942,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectorme == 0) utils::logmesg(lmp, "**************** Begin of Environment Configuration Set ****************\n"); - get_data(envdata, species); + get_data(envdata, species); if (comm->me == 0) utils::logmesg(lmp, "**************** End of Environment Configuration Set ****************\n"); compute_descriptors = tmp; @@ -993,7 +993,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectorcreate(desc.bd, nb.natom_max*fastpodptr->Mdesc, "fitpod:desc_ld"); memory->create(desc.pd, nb.natom_max*fastpodptr->nClusters, "fitpod:desc_ld"); memory->create(desc.gd, nCoeffAll, "fitpod:desc_gd"); @@ -1280,21 +1280,21 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) { if (comm->me == 0) utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); - - //printf("number of configurations = %d\n", (int) data.num_atom.size()); + + //printf("number of configurations = %d\n", (int) data.num_atom.size()); int nComponents = fastpodptr->nComponents; int Mdesc = fastpodptr->Mdesc; int nClusters = fastpodptr->nClusters; - int nelements = fastpodptr->nelements; + int nelements = fastpodptr->nelements; memory->create(fastpodptr->Centroids, nClusters*nComponents*nelements, "fitpod:centroids"); memory->create(fastpodptr->Proj, Mdesc*nComponents*nelements, "fitpod:P"); int nAtoms = 0; - int nTotalAtoms = 0; + int nTotalAtoms = 0; for (int ci=0; ci < (int) data.num_atom.size(); ci++) { - if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; - nTotalAtoms += data.num_atom[ci]; + if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; + nTotalAtoms += data.num_atom[ci]; } double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); @@ -1314,19 +1314,19 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) char chu = 'U'; double alpha = 1.0, beta = 0.0; - for (int elem=0; elem < nelements; elem++) { + for (int elem=0; elem < nelements; elem++) { nElemAtoms[elem] = 0; // number of atoms for this element } for (int ci=0; ci < (int) data.num_atom.size(); ci++) { - if ((ci % comm->nprocs) == comm->me) { + if ((ci % comm->nprocs) == comm->me) { int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; - for (int n=0; nme, nElemAtoms[0], nElemAtoms[1]); // printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); // printf("%d %d %d %d\n",comm->me, nElemAtomsCumSum[0], nElemAtomsCumSum[1], nElemAtomsCumSum[2]); - + MPI_Barrier(MPI_COMM_WORLD); // loop over each configuration in the data set @@ -1352,45 +1352,45 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) base_descriptors_fastpod(data, ci); // basedescmatrix is a Mdesc x nAtoms matrix - int natom = data.num_atom[ci]; + int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; for (int n=0; nme, nElemAtomsCount[0], nElemAtomsCount[1]); // MPI_Barrier(MPI_COMM_WORLD); -// -// for (int elem=0; elem < nelements; elem++) { // loop over each element +// +// for (int elem=0; elem < nelements; elem++) { // loop over each element // nAtoms = nElemAtoms[elem]; // nTotalAtoms = nAtoms; -// +// // MPI_Barrier(MPI_COMM_WORLD); // MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); -// +// // double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; // DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); -// -// MPI_Barrier(MPI_COMM_WORLD); -// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); -// +// +// MPI_Barrier(MPI_COMM_WORLD); +// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); +// // if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); // } -// +// // MPI_Barrier(MPI_COMM_WORLD); // error->all(FLERR, "stop for debugging"); - + int save = 0; - for (int elem=0; elem < nelements; elem++) { // loop over each element + for (int elem=0; elem < nelements; elem++) { // loop over each element nAtoms = nElemAtoms[elem]; nTotalAtoms = nAtoms; MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); @@ -1400,11 +1400,11 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) double *centroids = &fastpodptr->Centroids[nComponents*nClusters*elem]; // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix - DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); - MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); - + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); + MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); + //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); - + if ((comm->me == 0) && (save==1)) savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); @@ -1427,15 +1427,15 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) // Calculate principal compoment analysis matrix pca = P*descmatrix. pca is a nComponents x nAtoms matrix DGEMM(&chn, &chn, &nComponents, &nAtoms, &Mdesc, &alpha, Proj, &nComponents, descmatrix, &Mdesc, &beta, pca, &nComponents); - // initialize centroids - for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = 0.0; - for (int i=0; i < nAtoms; i++) { + // initialize centroids + for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = 0.0; + for (int i=0; i < nAtoms; i++) { int m = (i*nClusters)/nAtoms; for (int j=0; j < nComponents; j++) centroids[j + nComponents*m] += pca[j + nComponents*i]; } - - MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); + + MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); double fac = ((double) nClusters)/((double) nTotalAtoms); for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = centroids[i]*fac; //for (int i = 0; i < desc.nClusters * nComponents; i++) printf("centroids[%d] = %f\n", i, centroids[i]); @@ -1449,21 +1449,21 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); } - savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } //savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); - //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); - + //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + MPI_Barrier(MPI_COMM_WORLD); } if (comm->me == 0) { savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); } - + free(basedescmatrix); free(pca); free(A); @@ -1827,9 +1827,9 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) int natom = data.num_atom[ci]; int nforce = dim*natom; - emae += outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|/natom_c - essr += outarray[4 + m*ci]*outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 - fmae += outarray[7 + m*ci]*nforce; // sum_c |fPOD_c - fDFT_c| + emae += outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|/natom_c + essr += outarray[4 + m*ci]*outarray[4 + m*ci]; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 + fmae += outarray[7 + m*ci]*nforce; // sum_c |fPOD_c - fDFT_c| fssr += ssrarray[ci]; nforceall += nforce; ci += 1; @@ -1844,15 +1844,15 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) errors[3 + 4*q] = sqrt(fssr/nforceall); nf += nforceall; - errors[0] += emae; // sum_c |ePOD_c - eDFT_c|/natom_c - errors[1] += essr; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 + errors[0] += emae; // sum_c |ePOD_c - eDFT_c|/natom_c + errors[1] += essr; // sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 errors[2] += fmae; errors[3] += fssr; } if (nc == 0) nc = 1; if (nf == 0) nf = 1; - errors[0] = errors[0]/nc; // (1/Nc) * sum_c |ePOD_c - eDFT_c|/natom_c + errors[0] = errors[0]/nc; // (1/Nc) * sum_c |ePOD_c - eDFT_c|/natom_c errors[1] = sqrt(errors[1]/nc); // sqrt { (1/Nc) * sum_c |ePOD_c - eDFT_c|^2/(natom_c)^2 } errors[2] = errors[2]/nf; errors[3] = sqrt(errors[3]/nf); @@ -2210,13 +2210,13 @@ void FitPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int void FitPOD::savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim) { - if (comm->me == 0) { + if (comm->me == 0) { int precision = 15; - FILE *fp = fopen(filename.c_str(), "w"); + FILE *fp = fopen(filename.c_str(), "w"); if (dim==1) { fmt::print(fp, text, n); for (int i = 0; i < n; i++) - fmt::print(fp, "{:<10.{}f} \n", A[i], precision); + fmt::print(fp, "{:<10.{}f} \n", A[i], precision); } else if (dim==2) { fmt::print(fp, text, n); diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index c6a2e167c5..8f6ac11177 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -124,14 +124,14 @@ private: double *gdd=nullptr; // derivatives of global descriptors and peratom descriptors double *A=nullptr; // least-square matrix for all descriptors double *b=nullptr; // least-square vector for all descriptors - double *c=nullptr; // coefficents of descriptors - int szd = 0; + double *c=nullptr; // coefficents of descriptors + int szd = 0; int nCoeffAll = 0; // number of global descriptors - int nClusters = 0; // number of environment clusters + int nClusters = 0; // number of environment clusters }; int save_descriptors = 0; - int compute_descriptors = 0; + int compute_descriptors = 0; datastruct traindata; datastruct testdata; datastruct envdata; @@ -162,7 +162,7 @@ private: void matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom); void matrix33_inverse(double *invA, double *A1, double *A2, double *A3); - double squareDistance(const double *a, const double *b, int DIMENSIONS); + double squareDistance(const double *a, const double *b, int DIMENSIONS); void assignPointsToClusters(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSION); void updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS); void KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER); @@ -196,7 +196,7 @@ private: void estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements); void allocate_memory_neighborstruct(); void allocate_memory_descriptorstruct(int nd); - void estimate_memory_fastpod(const datastruct &data); + void estimate_memory_fastpod(const datastruct &data); void local_descriptors_fastpod(const datastruct &data, int ci); void base_descriptors_fastpod(const datastruct &data, int ci); void least_squares_matrix(const datastruct &data, int ci); @@ -204,7 +204,7 @@ private: void descriptors_calculation(const datastruct &data); void environment_cluster_calculation(const datastruct &data); void print_analysis(const datastruct &data, double *outarray, double *errors); - void error_analysis(const datastruct &data, double *coeff); + void error_analysis(const datastruct &data, double *coeff); double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci); void energyforce_calculation(const datastruct &data, double *coeff); }; diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 66f720273b..9b79e82416 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -54,7 +54,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) ni = 0; nimax = 0; nij = 0; - nijmax = 0; + nijmax = 0; atomBlockSize = 10; nAtomBlocks = 0; @@ -81,7 +81,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) forcecoeff = nullptr; Centroids = nullptr; Proj = nullptr; - bd = nullptr; + bd = nullptr; cb = nullptr; bdd = nullptr; pd = nullptr; @@ -98,7 +98,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) ind34r = nullptr; ind44l = nullptr; ind44r = nullptr; - elemindex = nullptr; + elemindex = nullptr; } /* ---------------------------------------------------------------------- */ @@ -148,7 +148,7 @@ PairPOD::~PairPOD() memory->destroy(elemindex); delete fastpodptr; - + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -181,8 +181,8 @@ void PairPOD::compute(int eflag, int vflag) double rcutsq = rcut*rcut; double evdwl = 0.0; - int blockMode = 0; - if (blockMode==0) { + int blockMode = 0; + if (blockMode==0) { for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int jnum = numneigh[i]; @@ -194,17 +194,17 @@ void PairPOD::compute(int eflag, int vflag) fastpodptr->allocate_temp_memory(nijmax); } - double *rij1 = &fastpodptr->tmpmem[0]; - double *fij1 = &fastpodptr->tmpmem[3*nijmax]; - double *tmp = &fastpodptr->tmpmem[6*nijmax]; - int *ai1 = &fastpodptr->tmpint[0]; - int *aj1 = &fastpodptr->tmpint[nijmax]; + double *rij1 = &fastpodptr->tmpmem[0]; + double *fij1 = &fastpodptr->tmpmem[3*nijmax]; + double *tmp = &fastpodptr->tmpmem[6*nijmax]; + int *ai1 = &fastpodptr->tmpint[0]; + int *aj1 = &fastpodptr->tmpint[nijmax]; int *ti1 = &fastpodptr->tmpint[2*nijmax]; - int *tj1 = &fastpodptr->tmpint[3*nijmax]; + int *tj1 = &fastpodptr->tmpint[3*nijmax]; lammpsNeighborList(rij1, ai1, aj1, ti1, tj1, x, firstneigh, type, map, numneigh, rcutsq, i); - + evdwl = fastpodptr->peratomenergyforce2(fij1, rij1, tmp, ti1, tj1, nij); - + // tally atomic energy to global energy ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); @@ -219,34 +219,34 @@ void PairPOD::compute(int eflag, int vflag) fij1[0 + 3*jj],fij1[1 + 3*jj],fij1[2 + 3*jj], -rij1[0 + 3*jj], -rij1[1 + 3*jj], -rij1[2 + 3*jj]); } - } - } + } + } } else if (blockMode == 1) { // determine the number of atom blocks and divide atoms into blocks nAtomBlocks = calculateNumberOfIntervals(inum, atomBlockSize); - if (nAtomBlocks > 100) nAtomBlocks = 100; + if (nAtomBlocks > 100) nAtomBlocks = 100; divideInterval(atomBlocks, inum, nAtomBlocks); int nmax = 0; - for (int block =0; blocknClusters > 1) { - if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); + if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); if (centroid_file == "") error->all(FLERR,"The centroids file name can not be empty when the number of clusters is greater than 1."); } - + copy_data_from_pod_class(); rcut = fastpodptr->rcut; - + memory->destroy(fastpodptr->tmpmem); memory->destroy(fastpodptr->tmpint); @@ -361,7 +361,7 @@ double PairPOD::memory_usage() return bytes; } -void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, +void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtypes, int *map, int *numneigh, double rcutsq, int gi) { @@ -389,12 +389,12 @@ void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int } void PairPOD::NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) -{ +{ for (int i=0; i 1e-20) n++; + if (rsq < rcutsq && rsq > 1e-20) n++; } numij[1+i] = n; - } + } } int PairPOD::numberOfNeighbors() { int n = 0; for (int i=1; i<=ni; i++) { - n += numij[i]; - numij[i] += numij[i-1]; + n += numij[i]; + numij[i] += numij[i-1]; } return n; } void PairPOD::NeighborList(double **x, int **firstneigh, int *atomtypes, int *map, int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) -{ +{ for (int i=0; inelements; // number of elements + nelements = fastpodptr->nelements; // number of elements onebody = fastpodptr->onebody; // one-body descriptors besseldegree = fastpodptr->besseldegree; // degree of Bessel functions inversedegree = fastpodptr->inversedegree; // degree of inverse functions @@ -560,13 +560,13 @@ void PairPOD::copy_data_from_pod_class() nrbf4 = fastpodptr->nrbf4; nrbfmax = fastpodptr->nrbfmax; // number of radial basis functions nabf3 = fastpodptr->nabf3; // number of three-body angular basis functions - nabf4 = fastpodptr->nabf4; // number of four-body angular basis functions + nabf4 = fastpodptr->nabf4; // number of four-body angular basis functions K3 = fastpodptr->K3; // number of three-body monomials K4 = fastpodptr->K4; // number of four-body monomials Q4 = fastpodptr->Q4; // number of four-body monomial coefficients nClusters = fastpodptr->nClusters; // number of environment clusters nComponents = fastpodptr->nComponents; // number of principal components - Mdesc = fastpodptr->Mdesc; // number of base descriptors + Mdesc = fastpodptr->Mdesc; // number of base descriptors rin = fastpodptr->rin; rcut = fastpodptr->rcut; @@ -574,13 +574,13 @@ void PairPOD::copy_data_from_pod_class() besselparams[0] = fastpodptr->besselparams[0]; besselparams[1] = fastpodptr->besselparams[1]; besselparams[2] = fastpodptr->besselparams[2]; - + memory->create(abftm, 4*K3, "abftm"); memory->create(elemindex, nelements*nelements, "elemindex"); for (int i=0; ielemindex[i]; memory->create(Phi, ns * ns, "pair_pod:Phi"); - for (int i=0; iPhi[i]; memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); @@ -596,7 +596,7 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; iCentroids[i]; } - + memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors @@ -608,8 +608,8 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; ipq3[i]; for (int i=0; ipa4[i]; for (int i=0; ipb4[i]; - for (int i=0; ipc4[i]; - + for (int i=0; ipc4[i]; + memory->create(ind33l, nl33, "pair_pod:ind33l"); memory->create(ind33r, nl33, "pair_pod:ind33r"); memory->create(ind34l, nl34, "pair_pod:ind34l"); @@ -621,7 +621,7 @@ void PairPOD::copy_data_from_pod_class() for (int i=0; iind34l[i]; for (int i=0; iind34r[i]; for (int i=0; iind44l[i]; - for (int i=0; iind44r[i]; + for (int i=0; iind44r[i]; } void PairPOD::grow_atoms(int Ni) @@ -639,13 +639,13 @@ void PairPOD::grow_atoms(int Ni) memory->create(ei, nimax, "pair_pod:ei"); memory->create(typeai, nimax, "pair_pod:typeai"); memory->create(numij, nimax+1, "pair_pod:typeai"); - int n = nimax * nelements * K3 * nrbfmax; + int n = nimax * nelements * K3 * nrbfmax; memory->create(sumU, n , "pair_pod:sumU"); memory->create(forcecoeff, n , "pair_pod:forcecoeff"); memory->create(bd, nimax * Mdesc, "pair_pod:bd"); memory->create(cb, nimax * Mdesc, "pair_pod:bd"); - if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); - + if (nClusters > 1) memory->create(pd, nimax * (1 + nComponents + 3*nClusters), "pair_pod:pd"); + for (int i=0; i<=nimax; i++) numij[i] = 0; } } @@ -667,12 +667,12 @@ void PairPOD::grow_pairs(int Nij) memory->destroy(abf); memory->destroy(abfx); memory->destroy(abfy); - memory->destroy(abfz); + memory->destroy(abfz); // memory->destroy(bdd); -// memory->destroy(pdd); +// memory->destroy(pdd); nijmax = Nij; memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); - memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); + memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); memory->create(idxi, nijmax, "pair_pod:idxi"); memory->create(ai, nijmax, "pair_pod:ai"); memory->create(aj, nijmax, "pair_pod:aj"); @@ -686,13 +686,13 @@ void PairPOD::grow_pairs(int Nij) memory->create(abf, nijmax * kmax, "pair_pod:abf"); memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); - memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); + memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); // memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); -// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); +// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); } } -void PairPOD::divideInterval(int *intervals, int N, int M) +void PairPOD::divideInterval(int *intervals, int N, int M) { int intervalSize = N / M; // Basic size of each interval int remainder = N % M; // Remainder to distribute @@ -702,10 +702,10 @@ void PairPOD::divideInterval(int *intervals, int N, int M) if (remainder > 0) { remainder--; } - } + } } -int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) +int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) { if (intervalSize <= 0) { printf("Interval size must be a positive integer.\n"); @@ -805,12 +805,12 @@ void PairPOD::radialbasis(double *rbft, double *rbftx, double *rbfty, double *rb rbfty[idxni] = drbftdr*dr2; rbftz[idxni] = drbftdr*dr3; } - + // Calculate fcut/dij and dfcut/dij f1 = fcut/dij; for (int i=0; i0) && (Nij>0)) { @@ -1805,9 +1805,9 @@ void PairPOD::blockatom_base_descriptors(double *bd1, int Ni, int Nij) if ((nl33>0) && (Nij>3)) { crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); } - + if ((nl4 > 0) && (Nij>2)) { - if (K4 < K3) { + if (K4 < K3) { fourbodydesc(d4, Ni); } @@ -1834,8 +1834,8 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N double *d34 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 double *d44 = &bd1[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - double *dd2 = &bdd1[0]; // 3*Nj*nl2 - double *dd3 = &bdd1[3*Nij*nl2]; // 3*Nj*nl3 + double *dd2 = &bdd1[0]; // 3*Nj*nl2 + double *dd3 = &bdd1[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd1[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 double *dd33 = &bdd1[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 double *dd34 = &bdd1[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 @@ -1858,11 +1858,11 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); } - + if ((nl4 > 0) && (Nij>2)) { - if (K4 < K3) { + if (K4 < K3) { fourbodydesc(d4, Ni); - fourbodydescderiv(dd4, Ni, Nij); + fourbodydescderiv(dd4, Ni, Nij); } if ((nl34>0) && (Nij>4)) { @@ -1879,62 +1879,62 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N } void PairPOD::blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni) -{ - double *cefs = &coefficients[0]; - int *tyai = &typeai[0]; - +{ + double *cefs = &coefficients[0]; + int *tyai = &typeai[0]; + int nDes = Mdesc; int nCoeff = nCoeffPerElement; - + for (int n=0; n 1) { + blockatom_base_descriptors(bd, Ni, Nij); + + if (nClusters > 1) { blockatom_environment_descriptors(ei, cb, bd, Ni); } else { blockatom_base_coefficients(ei, cb, bd, Ni); - } + } } void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) { - + int nld = nl2 + nl3 + nl4; for (int i=0; i<3*Nij*nld; i++) bdd[i] = 0.0; - + // double *d3 = &bd[Ni*nl2]; // nl3 -// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *dd2 = &bdd[0]; // 3*Nj*nl2 - double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 +// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *dd2 = &bdd[0]; // 3*Nj*nl2 + double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 // double *dd33 = &bdd[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 // double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 // double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Ni, Nij); - if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); - if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); - + if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); + if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); + double *d3 = &bd[Ni*nl2]; // nl3 - double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - + if (nl33>0) crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); - + if (nl34>0) crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - - if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - -// for (int n=0; n<3*Nij; n++) fij[n] = 0; + + if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + +// for (int n=0; n<3*Nij; n++) fij[n] = 0; // twobody_forces(fij, cb2, Ni, Nij); // threebody_forces(fij, cb3, Ni, Nij); // fourbody_forces(fij, cb4, Ni, Nij); - - -// if ((nl33>0) && (Nij>3)) { + + +// if ((nl33>0) && (Nij>3)) { // crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); // } -// +// // if ((nl34>0) && (Nij>4)) { // crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); // } -// +// // if ((nl44>0) && (Nij>5)) { // crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); -// } - +// } + int N3 = 3*Nij; for (int n=0; n 1) { + blockatom_base_descriptors(bd, Ni, Nij); + + if (nClusters > 1) { blockatom_environment_descriptors(ei, cb, bd, Ni); } else { blockatom_base_coefficients(ei, cb, bd, Ni); - } - + } + double *d3 = &bd[Ni*nl2]; // nl3 - double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 + double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 double *cb34 = &cb[Ni*(nl2 + nl3 + nl4 + nl33)]; // nl34 double *cb44 = &cb[Ni*(nl2 + nl3 + nl4 + nl33 + nl34)]; // nl44 - + if ((nl33>0) && (Nij>3)) { - crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); + crossdesc_reduction(cb3, cb3, cb33, d3, d3, ind33l, ind33r, nl33, Ni); } if ((nl34>0) && (Nij>4)) { - crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); - } + crossdesc_reduction(cb3, cb4, cb34, d3, d4, ind34l, ind34r, nl34, Ni); + } if ((nl44>0) && (Nij>5)) { - crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); - } - - for (int n=0; n<3*Nij; n++) fij[n] = 0; - if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); + crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); + } + + for (int n=0; n<3*Nij; n++) fij[n] = 0; + if ((nl2 > 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); //if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); - //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); - + //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); + // Initialize forcecoeff to zero std::fill(forcecoeff, forcecoeff + Ni * nelements * K3 * nrbf3, 0.0); if ((nl3 > 0) && (Nij>1)) threebody_forcecoeff(forcecoeff, cb3, Ni); if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, Ni); - if ((nl3 > 0) && (Nij>1)) allbody_forces(fij, forcecoeff, Nij); + if ((nl3 > 0) && (Nij>1)) allbody_forces(fij, forcecoeff, Nij); } void PairPOD::blockatomenergyforce(double *ei, double *fij, int Ni, int Nij) -{ +{ blockatom_energyforce(ei, fij, Ni, Nij); - - //blockatom_energies(ei, Ni, Nij); - //blockatom_forces(fij, Ni, Nij); - + + //blockatom_energies(ei, Ni, Nij); + //blockatom_forces(fij, Ni, Nij); + // // calculate base descriptors and their derivatives with respect to atom coordinates -// blockatombase_descriptors(bd, bdd, Ni, Nij); -// -// if (nClusters > 1) { +// blockatombase_descriptors(bd, bdd, Ni, Nij); +// +// if (nClusters > 1) { // //double *cb = &sumU[0]; // blockatom_environment_descriptors(ei, cb, bd, Ni); -// +// // int N3 = 3*Nij; // for (int n=0; n ns) ? K3 : ns; savematrix2binfile("podabf.bin", abf, kmax, nij); savematrix2binfile("podabfx.bin", abfx, kmax, nij); savematrix2binfile("podabfy.bin", abfy, kmax, nij); - savematrix2binfile("podabfz.bin", abfz, kmax, nij); - savematrix2binfile("podbdd.bin", bdd, 3*nij, Mdesc); - savematrix2binfile("podbd.bin", bd, ni, Mdesc); - savematrix2binfile("podsumU.bin", sumU, nelements * K3 * nrbfmax, ni); + savematrix2binfile("podabfz.bin", abfz, kmax, nij); + savematrix2binfile("podbdd.bin", bdd, 3*nij, Mdesc); + savematrix2binfile("podbd.bin", bd, ni, Mdesc); + savematrix2binfile("podsumU.bin", sumU, nelements * K3 * nrbfmax, ni); savematrix2binfile("podrij.bin", rij, 3, nij); savematrix2binfile("podfij.bin", fij, 3, nij); - savematrix2binfile("podei.bin", ei, ni, 1); + savematrix2binfile("podei.bin", ei, ni, 1); error->all(FLERR, "Save data and stop the run for debugging"); } diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 9859d7e77c..00a0f32564 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -41,13 +41,13 @@ public: void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1, int i2); void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, double rcutsq, int i1, int i2); - void tallyenergy(double *ei, int istart, int Ni); - void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); + void tallyenergy(double *ei, int istart, int Ni); + void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); void tallyforce(double **force, double *fij, int *ai, int *aj, int N); void divideInterval(int *intervals, int N, int M); - int calculateNumberOfIntervals(int N, int intervalSize); + int calculateNumberOfIntervals(int N, int intervalSize); int numberOfNeighbors(); - + void copy_data_from_pod_class(); void radialbasis(double *rbft, double *rbftx, double *rbfty, double *rbftz, double *rij, int Nij); void orthogonalradialbasis(int Nij); @@ -65,32 +65,32 @@ public: void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); - void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); + void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); void blockatomenergyforce(double *ei, double *fij, int Ni, int Nij); - void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, - double *d2, int *ind1, int *ind2, int n12, int Ni); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, + double *d2, int *ind1, int *ind2, int n12, int Ni); void blockatom_base_descriptors(double *bd1, int Ni, int Nij); void blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni); void blockatom_environment_descriptors(double *ei, double *cb, double *B, int Ni); void blockatom_energyforce(double *ei, double *fij, int Ni, int Nij); void blockatom_energies(double *ei, int Ni, int Nij); - void blockatom_forces(double *fij, int Ni, int Nij); - + void blockatom_forces(double *fij, int Ni, int Nij); + void twobody_forces(double *fij, double *cb2, int Ni, int Nij); void threebody_forces(double *fij, double *cb3, int Ni, int Nij); void fourbody_forces(double *fij, double *cb4, int Ni, int Nij); - + void threebody_forcecoeff(double *fb3, double *cb3, int Ni); void fourbody_forcecoeff(double *fb4, double *cb4, int Ni); void allbody_forces(double *fij, double *forcecoeff, int Nij); - + void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); - void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); - void savedatafordebugging(); + void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); + void savedatafordebugging(); protected: - class EAPOD *fastpodptr; + class EAPOD *fastpodptr; virtual void allocate(); void grow_atoms(int Ni); void grow_pairs(int Nij); @@ -98,13 +98,13 @@ protected: int atomBlockSize; // size of each atom block int nAtomBlocks; // number of atoms blocks int atomBlocks[101]; // atom blocks - + int ni; // total number of atoms i int nij; // total number of pairs (i,j) int nimax; // maximum number of atoms i int nijmax; // maximum number of pairs (i,j) - int nelements; // number of elements + int nelements; // number of elements int onebody; // one-body descriptors int besseldegree; // degree of Bessel functions int inversedegree; // degree of inverse functions @@ -113,57 +113,57 @@ protected: int ns; // number of snapshots for radial basis functions int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions - int nabf3, nabf4; // number of angular basis functions + int nabf3, nabf4; // number of angular basis functions int K3, K4, Q4; // number of monomials - + // environmental variables int nClusters; // number of environment clusters int nComponents; // number of principal components - int Mdesc; // number of base descriptors + int Mdesc; // number of base descriptors double rin; // inner cut-off radius double rcut; // outer cut-off radius double rmax; // rcut - rin - + double *rij; // (xj - xi) for all pairs (I, J) double *fij; // force for all pairs (I, J) double *ei; // energy for each atom I int *typeai; // types of atoms I only - int *numij; // number of pairs (I, J) for each atom I + int *numij; // number of pairs (I, J) for each atom I int *idxi; // storing linear indices of atom I for all pairs (I, J) int *ai; // IDs of atoms I for all pairs (I, J) int *aj; // IDs of atoms J for all pairs (I, J) int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) double besselparams[3]; double *Phi ; // eigenvectors matrix ns x ns - double *rbf; // radial basis functions nij x nrbfmax - double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax + double *rbf; // radial basis functions nij x nrbfmax + double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax double *rbfy; // y-derivatives of radial basis functions nij x nrbfmax - double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax + double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax double *abf; // angular basis functions nij x K3 double *abfx; // x-derivatives of angular basis functions nij x K3 - double *abfy; // y-derivatives of angular basis functions nij x K3 + double *abfy; // y-derivatives of angular basis functions nij x K3 double *abfz; // z-derivatives of angular basis functions nij x K3 double *abftm ; // angular basis functions 4 x K3 double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements double *forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements double *Proj; // PCA Projection matrix - double *Centroids; // centroids of the clusters + double *Centroids; // centroids of the clusters double *bd; // base descriptors ni x Mdesc double *cb; // force coefficients for base descriptors ni x Mdesc double *pd; // environment probability descriptors ni x nClusters - double *bdd; // base descriptors derivatives 3 x nij x Mdesc + double *bdd; // base descriptors derivatives 3 x nij x Mdesc double *pdd; // environment probability descriptors derivatives 3 x nij x nClusters double *coefficients; // coefficients nCoeffPerElement x nelements int *pq3, *pn3, *pc3; // arrays to compute 3-body angular basis functions - int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions + int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions int *ind33l, *ind33r; // nl33 int *ind34l, *ind34r; // nl34 int *ind44l, *ind44r; // nl44 int *elemindex; - + bool peratom_warn; // print warning about missing per-atom energies or stresses }; From 00cb38e82381a9d90a242d51217e0add9961cca7 Mon Sep 17 00:00:00 2001 From: Kierran Falloon Date: Mon, 20 May 2024 15:08:06 +0100 Subject: [PATCH 133/332] real unit and potential file examples (#16) --- .../{ => lj_units}/oxDNA/duplex1/data.duplex1 | 0 .../{ => lj_units}/oxDNA/duplex1/in.duplex1 | 0 .../oxDNA/duplex1/log.2Jul21.duplex1.g++.1 | 0 .../oxDNA/duplex1/log.2Jul21.duplex1.g++.4 | 0 .../{ => lj_units}/oxDNA/duplex2/data.duplex2 | 0 .../{ => lj_units}/oxDNA/duplex2/in.duplex2 | 0 .../oxDNA/duplex2/log.2Jul21.duplex2.g++.1 | 0 .../oxDNA/duplex2/log.2Jul21.duplex2.g++.4 | 0 .../oxDNA/potential_file}/data.duplex1 | 0 .../lj_units/oxDNA/potential_file/in.duplex1 | 70 + .../potential_file/log.19May24.duplex1.g++.1 | 1113 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1113 ++++++++++++++++ .../{ => lj_units}/oxDNA2/dsring/data.dsring | 0 .../{ => lj_units}/oxDNA2/dsring/in.dsring | 0 .../oxDNA2/dsring/log.2Jul21.dsring.g++.1 | 0 .../oxDNA2/dsring/log.2Jul21.dsring.g++.4 | 0 .../lj_units/oxDNA2/duplex1/data.duplex1 | 68 + .../{ => lj_units}/oxDNA2/duplex1/in.duplex1 | 0 .../oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 | 0 .../oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 | 0 .../oxDNA2/duplex2/data.duplex2 | 0 .../{ => lj_units}/oxDNA2/duplex2/in.duplex2 | 0 .../oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 | 0 .../oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 | 0 .../oxDNA2/duplex3/data.duplex3 | 0 .../{ => lj_units}/oxDNA2/duplex3/in.duplex3 | 0 .../oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 | 0 .../oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 | 0 .../oxDNA2/potential_file/data.duplex1 | 68 + .../lj_units/oxDNA2/potential_file/in.duplex1 | 72 ++ .../potential_file/log.19May24.duplex1.g++.1 | 1120 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1120 ++++++++++++++++ .../oxDNA2/unique_bp/data.duplex4.4type | 0 .../oxDNA2/unique_bp/data.duplex4.8type | 0 .../oxDNA2/unique_bp/generate_unique.py | 0 .../oxDNA2/unique_bp/in.duplex4.4type | 0 .../oxDNA2/unique_bp/in.duplex4.8type | 0 .../unique_bp/log.2Jul21.duplex4.4type.g++.1 | 0 .../unique_bp/log.2Jul21.duplex4.4type.g++.4 | 0 .../unique_bp/log.2Jul21.duplex4.8type.g++.1 | 0 .../unique_bp/log.2Jul21.duplex4.8type.g++.4 | 0 .../oxRNA2/duplex2/data.duplex2 | 0 .../{ => lj_units}/oxRNA2/duplex2/in.duplex2 | 0 .../oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 | 0 .../oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 | 0 .../oxRNA2/potential_file/data.duplex2 | 91 ++ .../lj_units/oxRNA2/potential_file/in.duplex2 | 73 ++ .../potential_file/log.19May24.duplex2.g++.1 | 1121 +++++++++++++++++ .../potential_file/log.19May24.duplex2.g++.4 | 1121 +++++++++++++++++ .../cgdna/examples/{ => lj_units}/test.sh | 0 .../real_units/oxDNA/duplex1/data.duplex1 | 68 + .../real_units/oxDNA/duplex1/in.duplex1 | 71 ++ .../oxDNA/duplex1/log.19May24.duplex1.g++.1 | 1105 ++++++++++++++++ .../oxDNA/duplex1/log.19May24.duplex1.g++.4 | 1105 ++++++++++++++++ .../real_units/oxDNA/duplex2/data.duplex2 | 91 ++ .../real_units/oxDNA/duplex2/in.duplex2 | 71 ++ .../oxDNA/duplex2/log.19May24.duplex1.g++.1 | 1105 ++++++++++++++++ .../oxDNA/duplex2/log.19May24.duplex1.g++.4 | 1105 ++++++++++++++++ .../oxDNA/potential_file/data.duplex1 | 68 + .../oxDNA/potential_file/in.duplex1 | 71 ++ .../potential_file/log.19May24.duplex1.g++.1 | 1113 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1113 ++++++++++++++++ .../real_units/oxDNA2/dsring/data.dsring | 622 +++++++++ .../real_units/oxDNA2/dsring/in.dsring | 73 ++ .../oxDNA2/dsring/log.19May24.dsring.g++.1 | 211 ++++ .../oxDNA2/dsring/log.19May24.dsring.g++.4 | 211 ++++ .../real_units/oxDNA2/duplex1/data.duplex1 | 68 + .../real_units/oxDNA2/duplex1/in.duplex1 | 73 ++ .../oxDNA2/duplex1/log.19May24.duplex1.g++.1 | 1111 ++++++++++++++++ .../oxDNA2/duplex1/log.19May24.duplex1.g++.4 | 1111 ++++++++++++++++ .../real_units/oxDNA2/duplex2/data.duplex2 | 91 ++ .../real_units/oxDNA2/duplex2/in.duplex2 | 73 ++ .../oxDNA2/duplex2/log.19May24.duplex2.g++.1 | 1111 ++++++++++++++++ .../oxDNA2/duplex2/log.19May24.duplex2.g++.4 | 1111 ++++++++++++++++ .../real_units/oxDNA2/duplex3/data.duplex3 | 68 + .../real_units/oxDNA2/duplex3/in.duplex3 | 73 ++ .../oxDNA2/duplex3/log.19May24.duplex3.g++.1 | 1111 ++++++++++++++++ .../oxDNA2/duplex3/log.19May24.duplex3.g++.4 | 1111 ++++++++++++++++ .../oxDNA2/potential_file/data.duplex1 | 68 + .../oxDNA2/potential_file/in.duplex1 | 74 ++ .../potential_file/log.19May24.duplex1.g++.1 | 1118 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1118 ++++++++++++++++ .../oxDNA2/unique_bp/data.duplex4.4type | 132 ++ .../oxDNA2/unique_bp/data.duplex4.8type | 136 ++ .../oxDNA2/unique_bp/generate_unique.py | 828 ++++++++++++ .../oxDNA2/unique_bp/in.duplex4.4type | 87 ++ .../oxDNA2/unique_bp/in.duplex4.8type | 87 ++ .../unique_bp/log.19May24.duplex4.4type.g++.1 | 1111 ++++++++++++++++ .../unique_bp/log.19May24.duplex4.4type.g++.4 | 1111 ++++++++++++++++ .../unique_bp/log.19May24.duplex4.8type.g++.1 | 1111 ++++++++++++++++ .../unique_bp/log.19May24.duplex4.8type.g++.4 | 1111 ++++++++++++++++ .../real_units/oxRNA2/duplex2/data.duplex2 | 91 ++ .../real_units/oxRNA2/duplex2/in.duplex2 | 74 ++ .../oxRNA2/duplex2/log.19May24.duplex2.g++.1 | 1111 ++++++++++++++++ .../oxRNA2/duplex2/log.19May24.duplex2.g++.4 | 1111 ++++++++++++++++ .../oxRNA2/potential_file/data.duplex2 | 91 ++ .../oxRNA2/potential_file/in.duplex2 | 74 ++ .../potential_file/log.19May24.duplex2.g++.1 | 1121 +++++++++++++++++ .../potential_file/log.19May24.duplex2.g++.4 | 1121 +++++++++++++++++ 99 files changed, 35351 insertions(+) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/data.duplex1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/in.duplex1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/data.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/in.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{oxDNA2/duplex1 => lj_units/oxDNA/potential_file}/data.duplex1 (100%) create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/data.dsring (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/in.dsring (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/log.2Jul21.dsring.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/log.2Jul21.dsring.g++.4 (100%) create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex1/in.duplex1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/data.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/in.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/data.duplex3 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/in.duplex3 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 (100%) create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/data.duplex4.4type (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/data.duplex4.8type (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/generate_unique.py (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/in.duplex4.4type (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/in.duplex4.8type (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxRNA2/duplex2/data.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxRNA2/duplex2/in.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 (100%) create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 rename examples/PACKAGES/cgdna/examples/{ => lj_units}/test.sh (100%) create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.8type create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/generate_unique.py create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/data.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/data.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/data.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/in.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/in.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/data.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/data.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/data.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 new file mode 100644 index 0000000000..c58c69e94e --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 @@ -0,0 +1,70 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * oxdna.lj +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv oxdna.lj +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj +pair_coeff * * oxdna/hbond seqav oxdna.lj +pair_coeff 1 4 oxdna/hbond seqav oxdna.lj +pair_coeff 2 3 oxdna/hbond seqav oxdna.lj +pair_coeff * * oxdna/xstk oxdna.lj +pair_coeff * * oxdna/coaxstk oxdna.lj + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..6bee219ed2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.0576219534369 | etot = -9.13334913094246 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 +1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.13334913123308 +2000 ekin = 1.05028450914437 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142915 +3000 ekin = 1.01964458529397 | erot = 3.02592193798632 | epot = -13.1789156547658 | etot = -9.13334913148547 +4000 ekin = 0.989515033089539 | erot = 3.04428486059471 | epot = -13.1671490250724 | etot = -9.13334913138813 +5000 ekin = 0.961283929687833 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.1333491311448 +6000 ekin = 0.936412193404256 | erot = 3.00022299571975 | epot = -13.0699843199583 | etot = -9.13334913083425 +7000 ekin = 0.916233699107968 | erot = 2.9427713444016 | epot = -12.9923541739966 | etot = -9.13334913048708 +8000 ekin = 0.901760662506268 | erot = 2.86671228744164 | epot = -12.9018220800865 | etot = -9.13334913013854 +9000 ekin = 0.893571390067878 | erot = 2.77649686780604 | epot = -12.8034173876806 | etot = -9.13334912980663 +10000 ekin = 0.891805685056846 | erot = 2.67686855006733 | epot = -12.7020233645915 | etot = -9.13334912946735 +11000 ekin = 0.896243557993589 | erot = 2.57266042063118 | epot = -12.6022531078194 | etot = -9.13334912919463 +12000 ekin = 0.906416039154816 | erot = 2.46827537271555 | epot = -12.5080405408347 | etot = -9.13334912896432 +13000 ekin = 0.92170409177849 | erot = 2.36760645470833 | epot = -12.4226596752787 | etot = -9.13334912879187 +14000 ekin = 0.941405275130076 | erot = 2.27374941641175 | epot = -12.3485038202328 | etot = -9.13334912869097 +15000 ekin = 0.964770892951774 | erot = 2.18876720165113 | epot = -12.2868872232635 | etot = -9.1333491286606 +16000 ekin = 0.991029016801085 | erot = 2.11380018376645 | epot = -12.2381783292304 | etot = -9.13334912866287 +17000 ekin = 1.01940907375712 | erot = 2.04893605182119 | epot = -12.2016942543554 | etot = -9.13334912877713 +18000 ekin = 1.04917923728265 | erot = 1.99335017578102 | epot = -12.1758785419804 | etot = -9.13334912891671 +19000 ekin = 1.07969247848165 | erot = 1.94569933362972 | epot = -12.158740941176 | etot = -9.13334912906464 +20000 ekin = 1.11043268152286 | erot = 1.90411175657085 | epot = -12.1478935672811 | etot = -9.13334912918742 +21000 ekin = 1.14104909735584 | erot = 1.86695882979252 | epot = -12.1413570564146 | etot = -9.13334912926621 +22000 ekin = 1.171368218481 | erot = 1.83313674901907 | epot = -12.1378540967919 | etot = -9.13334912929187 +23000 ekin = 1.20137634097694 | erot = 1.80222523558988 | epot = -12.1369507058331 | etot = -9.13334912926625 +24000 ekin = 1.23117249622901 | erot = 1.77451266102198 | epot = -12.1390342864515 | etot = -9.13334912920046 +25000 ekin = 1.26089526640646 | erot = 1.75088411697602 | epot = -12.1451285124968 | etot = -9.13334912911432 +26000 ekin = 1.29063712254633 | erot = 1.73259428379513 | epot = -12.1565805353675 | etot = -9.13334912902604 +27000 ekin = 1.32035987087031 | erot = 1.72114061671182 | epot = -12.174849616541 | etot = -9.13334912895886 +28000 ekin = 1.349804606588 | erot = 1.71795709927862 | epot = -12.2011108348018 | etot = -9.13334912893516 +29000 ekin = 1.37841624051165 | erot = 1.72414013785746 | epot = -12.2359055073441 | etot = -9.13334912897504 +30000 ekin = 1.40529015727357 | erot = 1.74019656639673 | epot = -12.2788358527638 | etot = -9.13334912909354 +31000 ekin = 1.42915801743401 | erot = 1.76583252336954 | epot = -12.3283396701 | etot = -9.13334912929648 +32000 ekin = 1.44843712560546 | erot = 1.79982181745345 | epot = -12.3816080726339 | etot = -9.13334912957502 +33000 ekin = 1.46136904668685 | erot = 1.84000474140077 | epot = -12.4347229179884 | etot = -9.13334912990075 +34000 ekin = 1.4662594078552 | erot = 1.88346459856621 | epot = -12.4830731366474 | etot = -9.13334913022599 +35000 ekin = 1.46179739484312 | erot = 1.92688889524942 | epot = -12.5220354205851 | etot = -9.1333491304926 +36000 ekin = 1.44738855724081 | erot = 1.96705754746498 | epot = -12.5477952353503 | etot = -9.13334913064453 +37000 ekin = 1.42340054468554 | erot = 2.00129614949928 | epot = -12.5580458249024 | etot = -9.13334913071753 +38000 ekin = 1.39122781542986 | erot = 2.02761655303766 | epot = -12.5521934990546 | etot = -9.13334913058709 +39000 ekin = 1.35313842096822 | erot = 2.04547852103605 | epot = -12.5319660723435 | etot = -9.13334913033923 +40000 ekin = 1.31193587699368 | erot = 2.05554364627561 | epot = -12.5008286533154 | etot = -9.1333491300461 +41000 ekin = 1.27054093924549 | erot = 2.05894429581373 | epot = -12.4628343648331 | etot = -9.13334912977385 +42000 ekin = 1.23161000992333 | erot = 2.0569489325571 | epot = -12.4219080720067 | etot = -9.13334912952632 +43000 ekin = 1.197239697595 | erot = 2.0508575807566 | epot = -12.3814464076994 | etot = -9.13334912934785 +44000 ekin = 1.16880185864005 | erot = 2.0417223836063 | epot = -12.3438733714903 | etot = -9.13334912924393 +45000 ekin = 1.14690787175727 | erot = 2.03029950061775 | epot = -12.3105565015798 | etot = -9.13334912920477 +46000 ekin = 1.13147919636059 | erot = 2.01712256175377 | epot = -12.2819508873242 | etot = -9.13334912920983 +47000 ekin = 1.1218930049273 | erot = 2.00264798837259 | epot = -12.257890122535 | etot = -9.13334912923509 +48000 ekin = 1.11716788112736 | erot = 1.98739120721195 | epot = -12.2379082176345 | etot = -9.1333491292952 +49000 ekin = 1.11615794795258 | erot = 1.97187368108376 | epot = -12.2213807583349 | etot = -9.13334912929852 +50000 ekin = 1.11772326336409 | erot = 1.95708534394627 | epot = -12.2081577365825 | etot = -9.13334912927216 +51000 ekin = 1.12084924497886 | erot = 1.94437394210217 | epot = -12.1985723162996 | etot = -9.13334912921861 +52000 ekin = 1.12470549785263 | erot = 1.93529800314869 | epot = -12.1933526301508 | etot = -9.13334912914952 +53000 ekin = 1.12864556674986 | erot = 1.93145365271658 | epot = -12.1934483485496 | etot = -9.13334912908316 +54000 ekin = 1.13216113523098 | erot = 1.934302748755 | epot = -12.199813013012 | etot = -9.13334912902602 +55000 ekin = 1.13481106600243 | erot = 1.94490436967235 | epot = -12.213064564702 | etot = -9.13334912902726 +56000 ekin = 1.13614343535825 | erot = 1.96361884590779 | epot = -12.233111410353 | etot = -9.13334912908696 +57000 ekin = 1.13563178311291 | erot = 1.99002978527238 | epot = -12.2590106975985 | etot = -9.13334912921317 +58000 ekin = 1.13263976908255 | erot = 2.02286978616489 | epot = -12.2888586846525 | etot = -9.13334912940509 +59000 ekin = 1.12642426113443 | erot = 2.060044134417 | epot = -12.3198175252028 | etot = -9.13334912965135 +60000 ekin = 1.11618536041545 | erot = 2.09876774945537 | epot = -12.3483022398004 | etot = -9.13334912992961 +61000 ekin = 1.10116810417879 | erot = 2.13581434618261 | epot = -12.3703315805683 | etot = -9.13334913020688 +62000 ekin = 1.08081637521816 | erot = 2.16786879318294 | epot = -12.3820342988433 | etot = -9.13334913044215 +63000 ekin = 1.05497014428163 | erot = 2.19194503254428 | epot = -12.3802643074575 | etot = -9.13334913063164 +64000 ekin = 1.0240860160317 | erot = 2.20562384873122 | epot = -12.3630589954179 | etot = -9.13334913065501 +65000 ekin = 0.989434415807808 | erot = 2.20769180278649 | epot = -12.3304753491251 | etot = -9.13334913053076 +66000 ekin = 0.953195593563941 | erot = 2.19842250482619 | epot = -12.2849672286538 | etot = -9.13334913026364 +67000 ekin = 0.918366365968281 | erot = 2.17942400884171 | epot = -12.2311395047047 | etot = -9.13334912989468 +68000 ekin = 0.888467814666263 | erot = 2.15321364358189 | epot = -12.1750305877199 | etot = -9.13334912947174 +69000 ekin = 0.867150037001592 | erot = 2.1228863370436 | epot = -12.1233855031206 | etot = -9.13334912907539 +70000 ekin = 0.857579951604684 | erot = 2.09151913845136 | epot = -12.0824482188428 | etot = -9.13334912878676 +71000 ekin = 0.861815425267379 | erot = 2.06157004239544 | epot = -12.0567345963616 | etot = -9.1333491286988 +72000 ekin = 0.880191815685361 | erot = 2.03435275439347 | epot = -12.0478936988729 | etot = -9.13334912879405 +73000 ekin = 0.911201453876568 | erot = 2.00982694750386 | epot = -12.0543775304376 | etot = -9.13334912905722 +74000 ekin = 0.951849895585039 | erot = 1.98685418272612 | epot = -12.0720532077343 | etot = -9.13334912942315 +75000 ekin = 0.998151008641185 | erot = 1.96362530027594 | epot = -12.0951254387262 | etot = -9.13334912980909 +76000 ekin = 1.04581734271591 | erot = 1.93821700241349 | epot = -12.1173834752669 | etot = -9.13334913013746 +77000 ekin = 1.09091996835708 | erot = 1.90910715282282 | epot = -12.1333762515352 | etot = -9.13334913035526 +78000 ekin = 1.13037631927927 | erot = 1.87551578135384 | epot = -12.139241231075 | etot = -9.13334913044189 +79000 ekin = 1.16219588597798 | erot = 1.8375058018326 | epot = -12.1330508182184 | etot = -9.13334913040778 +80000 ekin = 1.18548972632247 | erot = 1.79585942669989 | epot = -12.1146982833063 | etot = -9.13334913028394 +81000 ekin = 1.20030605718972 | erot = 1.75181365939749 | epot = -12.0854688466957 | etot = -9.13334913010848 +82000 ekin = 1.20737786492213 | erot = 1.70676694760221 | epot = -12.047493942439 | etot = -9.1333491299147 +83000 ekin = 1.2078605140209 | erot = 1.66205278152632 | epot = -12.0032624252718 | etot = -9.13334912972458 +84000 ekin = 1.20310991572493 | erot = 1.61882913247322 | epot = -11.9552881777461 | etot = -9.13334912954799 +85000 ekin = 1.19452073297182 | erot = 1.5780804300242 | epot = -11.905950292382 | etot = -9.13334912938601 +86000 ekin = 1.18342100682573 | erot = 1.54069268896239 | epot = -11.8574628250236 | etot = -9.13334912923547 +87000 ekin = 1.17100858957359 | erot = 1.50755090689522 | epot = -11.8119086255618 | etot = -9.13334912909303 +88000 ekin = 1.15831377551695 | erot = 1.47961680456726 | epot = -11.7712797090418 | etot = -9.13334912895759 +89000 ekin = 1.14617682817411 | erot = 1.457963781289 | epot = -11.7374897382939 | etot = -9.13334912883077 +90000 ekin = 1.13523447969431 | erot = 1.44376438030035 | epot = -11.712347988711 | etot = -9.13334912871638 +91000 ekin = 1.12591345720559 | erot = 1.43823772500959 | epot = -11.6975003108348 | etot = -9.13334912861964 +92000 ekin = 1.11843099489294 | erot = 1.44256930748531 | epot = -11.6943494309247 | etot = -9.13334912854649 +93000 ekin = 1.11280329634823 | erot = 1.457815248145 | epot = -11.7039676729954 | etot = -9.13334912850221 +94000 ekin = 1.10886209127347 | erot = 1.48480045701892 | epot = -11.7270116767845 | etot = -9.13334912849208 +95000 ekin = 1.10627886010347 | erot = 1.5239622064756 | epot = -11.7635901951108 | etot = -9.13334912853173 +96000 ekin = 1.10459509814429 | erot = 1.57519859223443 | epot = -11.8131428189846 | etot = -9.13334912860591 +97000 ekin = 1.1032594376991 | erot = 1.63800664193819 | epot = -11.8746152083619 | etot = -9.13334912872459 +98000 ekin = 1.10166959581649 | erot = 1.71130689804988 | epot = -11.946325622754 | etot = -9.13334912888766 +99000 ekin = 1.09921849385165 | erot = 1.79339905630377 | epot = -12.0259666792472 | etot = -9.1333491290918 +100000 ekin = 1.09534596880107 | erot = 1.88196872528585 | epot = -12.1106638234162 | etot = -9.13334912932927 +101000 ekin = 1.08959720755117 | erot = 1.97415616931463 | epot = -12.197102506452 | etot = -9.13334912958621 +102000 ekin = 1.08168751154814 | erot = 2.06670282185183 | epot = -12.2817394632425 | etot = -9.13334912984254 +103000 ekin = 1.07156932342311 | erot = 2.15618192508065 | epot = -12.3611003785772 | etot = -9.13334913007339 +104000 ekin = 1.05949237996068 | erot = 2.23930158373566 | epot = -12.4321430939484 | etot = -9.13334913025201 +105000 ekin = 1.04604342224872 | erot = 2.31323902285842 | epot = -12.4926315754928 | etot = -9.1333491303857 +106000 ekin = 1.03224316318554 | erot = 2.37579242095975 | epot = -12.541384714564 | etot = -9.13334913041871 +107000 ekin = 1.01951120148926 | erot = 2.42585603740555 | epot = -12.5787163692799 | etot = -9.13334913038511 +108000 ekin = 1.00875017477202 | erot = 2.46348952984478 | epot = -12.6055888348731 | etot = -9.13334913025634 +109000 ekin = 1.00109573552388 | erot = 2.48980806114952 | epot = -12.6242529267274 | etot = -9.13334913005404 +110000 ekin = 0.997931591358029 | erot = 2.50673918610782 | epot = -12.6380199072771 | etot = -9.13334912981121 +111000 ekin = 1.00076792351311 | erot = 2.51665915373025 | epot = -12.6507762068071 | etot = -9.13334912956377 +112000 ekin = 1.01109610479917 | erot = 2.52200701599638 | epot = -12.6664522501387 | etot = -9.13334912934312 +113000 ekin = 1.03019016817874 | erot = 2.52496101252873 | epot = -12.6885003099858 | etot = -9.13334912927836 +114000 ekin = 1.05821017520618 | erot = 2.52722573627506 | epot = -12.7187850407013 | etot = -9.13334912922008 +115000 ekin = 1.09472530400135 | erot = 2.53003930448821 | epot = -12.758113737719 | etot = -9.13334912922949 +116000 ekin = 1.13884650903327 | erot = 2.53414832430443 | epot = -12.8063439626437 | etot = -9.13334912930599 +117000 ekin = 1.18909444999481 | erot = 2.53980839277131 | epot = -12.8622519722148 | etot = -9.13334912944873 +118000 ekin = 1.24341490970474 | erot = 2.54678348242636 | epot = -12.9235475217869 | etot = -9.13334912965575 +119000 ekin = 1.29923662064194 | erot = 2.55432909401013 | epot = -12.986914844573 | etot = -9.13334912992098 +120000 ekin = 1.35358959215651 | erot = 2.56118615921801 | epot = -13.0481248816038 | etot = -9.1333491302293 +121000 ekin = 1.40329803815458 | erot = 2.56563135861663 | epot = -13.1022785273256 | etot = -9.13334913055438 +122000 ekin = 1.44524692196622 | erot = 2.56562448409229 | epot = -13.1442205369175 | etot = -9.13334913085895 +123000 ekin = 1.4766954080484 | erot = 2.55906317998206 | epot = -13.1691077191312 | etot = -9.1333491311007 +124000 ekin = 1.49558302658171 | erot = 2.54411105943722 | epot = -13.1730432172613 | etot = -9.13334913124241 +125000 ekin = 1.50076122489749 | erot = 2.51952798471309 | epot = -13.1536383408714 | etot = -9.13334913126079 +126000 ekin = 1.49214728684723 | erot = 2.4851593310352 | epot = -13.1106557490374 | etot = -9.13334913115499 +127000 ekin = 1.47053410713964 | erot = 2.44174480075129 | epot = -13.0456280388476 | etot = -9.13334913095664 +128000 ekin = 1.43743445323513 | erot = 2.39059049317552 | epot = -12.9613740770759 | etot = -9.13334913066526 +129000 ekin = 1.3950110970706 | erot = 2.33380120125824 | epot = -12.8621614286436 | etot = -9.13334913031473 +130000 ekin = 1.34584042016758 | erot = 2.27401545397182 | epot = -12.7532050040793 | etot = -9.13334912993989 +131000 ekin = 1.29268930786596 | erot = 2.2141013411123 | epot = -12.6401397785508 | etot = -9.13334912957252 +132000 ekin = 1.2383231561683 | erot = 2.15686384200892 | epot = -12.5285361274154 | etot = -9.13334912923819 +133000 ekin = 1.18535267681206 | erot = 2.10479906741765 | epot = -12.4235008731853 | etot = -9.13334912895557 +134000 ekin = 1.13612155562825 | erot = 2.05991346428636 | epot = -12.3293841486506 | etot = -9.13334912873599 +135000 ekin = 1.09263262326068 | erot = 2.02360952444373 | epot = -12.2495912762906 | etot = -9.13334912858618 +136000 ekin = 1.05650575788366 | erot = 1.99662030668691 | epot = -12.1864751930782 | etot = -9.13334912850765 +137000 ekin = 1.02895878679478 | erot = 1.97899212834894 | epot = -12.1413000436435 | etot = -9.13334912849981 +138000 ekin = 1.0108038899587 | erot = 1.97013512172241 | epot = -12.1142881402334 | etot = -9.13334912855233 +139000 ekin = 1.0024545939537 | erot = 1.96888144460883 | epot = -12.1046851672405 | etot = -9.13334912867798 +140000 ekin = 1.00393780740644 | erot = 1.97333010973461 | epot = -12.110617046003 | etot = -9.13334912886192 +141000 ekin = 1.01490973367059 | erot = 1.98104530944803 | epot = -12.1293041722138 | etot = -9.13334912909522 +142000 ekin = 1.03468044934444 | erot = 1.98917872502442 | epot = -12.1572083037338 | etot = -9.13334912936495 +143000 ekin = 1.06225104646203 | erot = 1.99463134790795 | epot = -12.1902315240234 | etot = -9.1333491296534 +144000 ekin = 1.09636709127279 | erot = 1.9944122031841 | epot = -12.2241284243806 | etot = -9.13334912992374 +145000 ekin = 1.1355904536215 | erot = 1.98572590466022 | epot = -12.2546654884645 | etot = -9.13334913018273 +146000 ekin = 1.1783885412212 | erot = 1.96612892354273 | epot = -12.2778665951537 | etot = -9.13334913038977 +147000 ekin = 1.22300699749208 | erot = 1.93405129394994 | epot = -12.2904074219631 | etot = -9.13334913052107 +148000 ekin = 1.26785677863045 | erot = 1.88891621350862 | epot = -12.2901221226999 | etot = -9.13334913056081 +149000 ekin = 1.31170551487325 | erot = 1.83123494690888 | epot = -12.2762895922886 | etot = -9.13334913050644 +150000 ekin = 1.35361858091221 | erot = 1.76263607509631 | epot = -12.2496037863729 | etot = -9.13334913036435 +151000 ekin = 1.39299848911448 | erot = 1.68572491420626 | epot = -12.2120725334744 | etot = -9.13334913015366 +152000 ekin = 1.42958376961927 | erot = 1.60381549112353 | epot = -12.1667483906421 | etot = -9.13334912989935 +153000 ekin = 1.46340801747606 | erot = 1.52060159601926 | epot = -12.1173587431247 | etot = -9.13334912962937 +154000 ekin = 1.4947265022457 | erot = 1.43981503875283 | epot = -12.0678906703689 | etot = -9.13334912937039 +155000 ekin = 1.52392161825085 | erot = 1.36491657683223 | epot = -12.0221873242284 | etot = -9.13334912914536 +156000 ekin = 1.55140022159557 | erot = 1.29884972381831 | epot = -11.9835990743855 | etot = -9.13334912897165 +157000 ekin = 1.57749707056585 | erot = 1.24387068637234 | epot = -11.9547168857973 | etot = -9.13334912885913 +158000 ekin = 1.60239506185777 | erot = 1.20145363967825 | epot = -11.9371978303525 | etot = -9.13334912881648 +159000 ekin = 1.62604462003778 | erot = 1.1722643676051 | epot = -11.9316581164849 | etot = -9.13334912884202 +160000 ekin = 1.64813303486535 | erot = 1.15619534708328 | epot = -11.9376775108799 | etot = -9.13334912893126 +161000 ekin = 1.66807327612965 | erot = 1.15245312716206 | epot = -11.9538755323661 | etot = -9.13334912907436 +162000 ekin = 1.68501875283039 | erot = 1.15969471512819 | epot = -11.9780625972159 | etot = -9.13334912925728 +163000 ekin = 1.69790620824654 | erot = 1.17620989126117 | epot = -12.0074652289691 | etot = -9.13334912946137 +164000 ekin = 1.70552711798372 | erot = 1.20014309389839 | epot = -12.0390193415465 | etot = -9.13334912966439 +165000 ekin = 1.70662691809321 | erot = 1.22974121417727 | epot = -12.0697172621124 | etot = -9.1333491298419 +166000 ekin = 1.70002908026818 | erot = 1.26360423252414 | epot = -12.0969824427628 | etot = -9.13334912997051 +167000 ekin = 1.6847768395585 | erot = 1.30090518403763 | epot = -12.1190311536263 | etot = -9.13334913003016 +168000 ekin = 1.66027923283153 | erot = 1.34154370359067 | epot = -12.1351720664304 | etot = -9.13334913000821 +169000 ekin = 1.62644124957695 | erot = 1.38619810991384 | epot = -12.1459884893936 | etot = -9.13334912990284 +170000 ekin = 1.58375251890743 | erot = 1.43625221626174 | epot = -12.1533538648943 | etot = -9.13334912972516 +171000 ekin = 1.53331003043897 | erot = 1.49359459893387 | epot = -12.1602537588717 | etot = -9.13334912949887 +172000 ekin = 1.47676106161376 | erot = 1.56031583407019 | epot = -12.1704260249395 | etot = -9.13334912925556 +173000 ekin = 1.41695754705503 | erot = 1.63848249765388 | epot = -12.188789173044 | etot = -9.13334912833514 +174000 ekin = 1.35937684304463 | erot = 1.72968793645213 | epot = -12.2224139078248 | etot = -9.13334912832799 +175000 ekin = 1.30537540818794 | erot = 1.83369980102236 | epot = -12.2724243375748 | etot = -9.1333491283645 +176000 ekin = 1.25571357800289 | erot = 1.94952726339923 | epot = -12.3385899698484 | etot = -9.1333491284463 +177000 ekin = 1.21104692225301 | erot = 2.07558802224364 | epot = -12.4199840730635 | etot = -9.13334912856686 +178000 ekin = 1.17189512057028 | erot = 2.20976079574622 | epot = -12.5150050450636 | etot = -9.13334912874708 +179000 ekin = 1.13864315857366 | erot = 2.3494989013287 | epot = -12.621491188811 | etot = -9.13334912890866 +180000 ekin = 1.1115662183559 | erot = 2.49234008539987 | epot = -12.7372554328242 | etot = -9.1333491290684 +181000 ekin = 1.09087167613583 | erot = 2.63567357536121 | epot = -12.8598943807494 | etot = -9.13334912925234 +182000 ekin = 1.07675226579839 | erot = 2.77693577183311 | epot = -12.9870371670188 | etot = -9.13334912938731 +183000 ekin = 1.0694229423415 | erot = 2.91405263083417 | epot = -13.1168247026758 | etot = -9.13334912950008 +184000 ekin = 1.06913488705837 | erot = 3.04520163111631 | epot = -13.2476856477696 | etot = -9.13334912959493 +185000 ekin = 1.0761434592279 | erot = 3.1687577292989 | epot = -13.3782503182119 | etot = -9.13334912968511 +186000 ekin = 1.09060563376751 | erot = 3.28317984154817 | epot = -13.5071346051096 | etot = -9.13334912979391 +187000 ekin = 1.11239929858152 | erot = 3.38683780589046 | epot = -13.6325862344238 | etot = -9.13334912995179 +188000 ekin = 1.14088837562649 | erot = 3.47780595660469 | epot = -13.752043462419 | etot = -9.1333491301878 +189000 ekin = 1.17469755695859 | erot = 3.55369218298205 | epot = -13.8617388704563 | etot = -9.13334913051562 +190000 ekin = 1.21158961983354 | erot = 3.61161008256034 | epot = -13.9565488333125 | etot = -9.13334913091859 +191000 ekin = 1.24837558083747 | erot = 3.64780345127522 | epot = -14.0295281634879 | etot = -9.13334913137525 +192000 ekin = 1.28102311682986 | erot = 3.65810395428969 | epot = -14.072476202787 | etot = -9.13334913166741 +193000 ekin = 1.30598320817013 | erot = 3.64139295006481 | epot = -14.0807252900248 | etot = -9.1333491317899 +194000 ekin = 1.32049648836661 | erot = 3.59844552363031 | epot = -14.0522911436922 | etot = -9.13334913169526 +195000 ekin = 1.32298604774318 | erot = 3.53212928134951 | epot = -13.9884644604293 | etot = -9.13334913133662 +196000 ekin = 1.31323645162616 | erot = 3.44751612705317 | epot = -13.8941017095236 | etot = -9.13334913084423 +197000 ekin = 1.2922893469819 | erot = 3.35072340322514 | epot = -13.7763618804991 | etot = -9.13334913029208 +198000 ekin = 1.26212633786675 | erot = 3.24789114382014 | epot = -13.6433666114233 | etot = -9.13334912973641 +199000 ekin = 1.22527047461754 | erot = 3.14483705467229 | epot = -13.5034566585633 | etot = -9.1333491292735 +200000 ekin = 1.18441799207269 | erot = 3.04594245963017 | epot = -13.3637095806219 | etot = -9.13334912891904 +201000 ekin = 1.14216630511971 | erot = 2.95390025492375 | epot = -13.2294156887273 | etot = -9.13334912868379 +202000 ekin = 1.10084220211764 | erot = 2.86987712396365 | epot = -13.1040684546434 | etot = -9.13334912856213 +203000 ekin = 1.06240856569024 | erot = 2.79366067226848 | epot = -12.9894183664997 | etot = -9.13334912854095 +204000 ekin = 1.02841768821225 | erot = 2.72389144275529 | epot = -12.8856582595718 | etot = -9.13334912860426 +205000 ekin = 0.999988405220766 | erot = 2.65832732458335 | epot = -12.7916648585388 | etot = -9.13334912873468 +206000 ekin = 0.977799621225092 | erot = 2.59412391514213 | epot = -12.7052726652796 | etot = -9.13334912891242 +207000 ekin = 0.962105653965326 | erot = 2.52813792126146 | epot = -12.6235927043397 | etot = -9.13334912911289 +208000 ekin = 0.952783648018753 | erot = 2.45726642892344 | epot = -12.5433992062486 | etot = -9.13334912930642 +209000 ekin = 0.949416945748423 | erot = 2.37882137049759 | epot = -12.4615874457066 | etot = -9.13334912946056 +210000 ekin = 0.951402263215106 | erot = 2.29090939419268 | epot = -12.3756607869543 | etot = -9.13334912954655 +211000 ekin = 0.958051952077502 | erot = 2.19275562021938 | epot = -12.2841567018438 | etot = -9.13334912954694 +212000 ekin = 0.968659667700392 | erot = 2.08489619855889 | epot = -12.1869049957199 | etot = -9.1333491294606 +213000 ekin = 0.982515908119897 | erot = 1.96918422281075 | epot = -12.0850492602326 | etot = -9.133349129302 +214000 ekin = 0.998888701919718 | erot = 1.84860041862004 | epot = -11.9808382496358 | etot = -9.13334912909602 +215000 ekin = 1.01700134912567 | erot = 1.72690897492254 | epot = -11.8772594529195 | etot = -9.1333491288713 +216000 ekin = 1.03603050122455 | erot = 1.60822693577902 | epot = -11.7776065656588 | etot = -9.1333491286552 +217000 ekin = 1.05512477228475 | erot = 1.49657917533865 | epot = -11.6850530760952 | etot = -9.13334912847181 +218000 ekin = 1.07342860744192 | erot = 1.39550092670239 | epot = -11.6022786624838 | etot = -9.13334912833947 +219000 ekin = 1.09009860355586 | erot = 1.30773521951603 | epot = -11.531182951341 | etot = -9.13334912826909 +220000 ekin = 1.10431207607362 | erot = 1.23505496062922 | epot = -11.4727161649658 | etot = -9.13334912826295 +221000 ekin = 1.1152771799306 | erot = 1.17821867809274 | epot = -11.4268449863378 | etot = -9.13334912831449 +222000 ekin = 1.12225437592988 | erot = 1.13704823944158 | epot = -11.3926517437815 | etot = -9.13334912841 +223000 ekin = 1.12459297621428 | erot = 1.11060060825111 | epot = -11.3685427129971 | etot = -9.13334912853171 +224000 ekin = 1.12177911879634 | erot = 1.09739625543922 | epot = -11.352524502896 | etot = -9.1333491286604 +225000 ekin = 1.11348637905772 | erot = 1.09566402531927 | epot = -11.3424995331557 | etot = -9.13334912877874 +226000 ekin = 1.09961800000724 | erot = 1.10360909760937 | epot = -11.336576226485 | etot = -9.13334912886838 +227000 ekin = 1.08033165066238 | erot = 1.11952730043402 | epot = -11.3332080800318 | etot = -9.13334912893538 +228000 ekin = 1.056046028728 | erot = 1.14187865421858 | epot = -11.3312738119169 | etot = -9.13334912897035 +229000 ekin = 1.02742418663527 | erot = 1.16938489301674 | epot = -11.3301582086284 | etot = -9.13334912897636 +230000 ekin = 0.995339184991783 | erot = 1.20102048198616 | epot = -11.3297087959367 | etot = -9.13334912895879 +231000 ekin = 0.960829492708881 | erot = 1.23597735762307 | epot = -11.3301559792542 | etot = -9.13334912892228 +232000 ekin = 0.925050432735401 | erot = 1.27360958612393 | epot = -11.3320091477352 | etot = -9.13334912887592 +233000 ekin = 0.889225435959866 | erot = 1.31337910210641 | epot = -11.3359536668891 | etot = -9.13334912882285 +234000 ekin = 0.854600006628788 | erot = 1.35483402381932 | epot = -11.3427831592146 | etot = -9.13334912876651 +235000 ekin = 0.822390924845208 | erot = 1.39757430015849 | epot = -11.3533143537192 | etot = -9.13334912871546 +236000 ekin = 0.793732848711787 | erot = 1.4412143339908 | epot = -11.3682963113761 | etot = -9.13334912867351 +237000 ekin = 0.769632191219323 | erot = 1.48535644446078 | epot = -11.3883377643262 | etot = -9.13334912864607 +238000 ekin = 0.75091899336586 | erot = 1.52956143549222 | epot = -11.4138295574954 | etot = -9.13334912863731 +239000 ekin = 0.738206267496961 | erot = 1.57333361162157 | epot = -11.4448890077674 | etot = -9.13334912864883 +240000 ekin = 0.731862193743725 | erot = 1.6161314997423 | epot = -11.4813428221651 | etot = -9.13334912867903 +241000 ekin = 0.731999328001734 | erot = 1.6574109045686 | epot = -11.522759361293 | etot = -9.13334912872263 +242000 ekin = 0.738482620156991 | erot = 1.69669130986306 | epot = -11.5685230587936 | etot = -9.1333491287736 +243000 ekin = 0.750955042325049 | erot = 1.73364929482319 | epot = -11.6179534659678 | etot = -9.13334912881953 +244000 ekin = 0.768877080466275 | erot = 1.76822360275613 | epot = -11.6704498120764 | etot = -9.13334912885403 +245000 ekin = 0.791573929294317 | erot = 1.8006804512131 | epot = -11.7256035093787 | etot = -9.13334912887131 +246000 ekin = 0.818282914271255 | erot = 1.83164107445169 | epot = -11.7832731175934 | etot = -9.13334912887047 +247000 ekin = 0.848193621601422 | erot = 1.8620509655523 | epot = -11.8435937160095 | etot = -9.13334912885574 +248000 ekin = 0.880474358635257 | erot = 1.89308546777779 | epot = -11.9069089552494 | etot = -9.13334912883634 +249000 ekin = 0.914280881219071 | erot = 1.92599713223872 | epot = -11.9736271422835 | etot = -9.13334912882575 +250000 ekin = 0.94874673071633 | erot = 1.96192054843713 | epot = -12.0440164079935 | etot = -9.13334912884 +251000 ekin = 0.982959063854246 | erot = 2.00165977259888 | epot = -12.1179679653479 | etot = -9.13334912889475 +252000 ekin = 1.0159294824985 | erot = 2.04549252396353 | epot = -12.1947711354629 | etot = -9.13334912900091 +253000 ekin = 1.04657777483982 | erot = 2.0930344130595 | epot = -12.2729613170591 | etot = -9.13334912915976 +254000 ekin = 1.0737354175508 | erot = 2.14319803018439 | epot = -12.3502825770981 | etot = -9.13334912936293 +255000 ekin = 1.09620163163036 | erot = 2.1943096672054 | epot = -12.4238604284173 | etot = -9.1333491295815 +256000 ekin = 1.11287206428163 | erot = 2.24438579427434 | epot = -12.4906069883387 | etot = -9.1333491297827 +257000 ekin = 1.12287782510643 | erot = 2.29146665865411 | epot = -12.5476936136919 | etot = -9.13334912993136 +258000 ekin = 1.12572293500286 | erot = 2.33396623628278 | epot = -12.5930383012896 | etot = -9.13334913000396 +259000 ekin = 1.12139026023667 | erot = 2.37095948468564 | epot = -12.625698874911 | etot = -9.13334912998872 +260000 ekin = 1.11036122819352 | erot = 2.40229658115407 | epot = -12.6460069392476 | etot = -9.13334912990001 +261000 ekin = 1.09354805445105 | erot = 2.42847877902947 | epot = -12.6553759632427 | etot = -9.13334912976214 +262000 ekin = 1.07216031825818 | erot = 2.45046938603056 | epot = -12.6559788338926 | etot = -9.13334912960391 +263000 ekin = 1.04754368718327 | erot = 2.46943297797226 | epot = -12.6503257946122 | etot = -9.13334912945668 +264000 ekin = 1.02102495133862 | erot = 2.4864784463718 | epot = -12.6408525270506 | etot = -9.13334912934016 +265000 ekin = 0.993788783443946 | erot = 2.5024706313643 | epot = -12.629608544077 | etot = -9.13334912926878 +266000 ekin = 0.966800247930228 | erot = 2.51790683905048 | epot = -12.6180562162305 | etot = -9.13334912924975 +267000 ekin = 0.94078424945952 | erot = 2.53283827184844 | epot = -12.6069716505897 | etot = -9.13334912928175 +268000 ekin = 0.916272152394679 | erot = 2.54684612152533 | epot = -12.5964674032731 | etot = -9.13334912935312 +269000 ekin = 0.893722172477494 | erot = 2.55907244306974 | epot = -12.5861437450346 | etot = -9.13334912948737 +270000 ekin = 0.873709285129105 | erot = 2.56799722891236 | epot = -12.5750556436018 | etot = -9.13334912956034 +271000 ekin = 0.857156433251675 | erot = 2.57226369508363 | epot = -12.5627692579079 | etot = -9.13334912957259 +272000 ekin = 0.845541083724106 | erot = 2.57096110909458 | epot = -12.5498513223267 | etot = -9.13334912950806 +273000 ekin = 0.840983736969804 | erot = 2.56364270819377 | epot = -12.5379755745175 | etot = -9.13334912935396 +274000 ekin = 0.846103061110532 | erot = 2.55054497183587 | epot = -12.5299971620894 | etot = -9.13334912914304 +275000 ekin = 0.863570741244998 | erot = 2.53260377851043 | epot = -12.5295236486812 | etot = -9.13334912892575 +276000 ekin = 0.895419299415327 | erot = 2.5111464501477 | epot = -12.5399148783705 | etot = -9.13334912880747 +277000 ekin = 0.942302359418886 | erot = 2.48734970425681 | epot = -12.5630011925122 | etot = -9.13334912883649 +278000 ekin = 1.002990699416 | erot = 2.46199112036415 | epot = -12.5983309488098 | etot = -9.13334912902969 +279000 ekin = 1.07434561589273 | erot = 2.43529774590776 | epot = -12.6429924911398 | etot = -9.13334912933935 +280000 ekin = 1.15182340984047 | erot = 2.40711596365535 | epot = -12.6922885031803 | etot = -9.13334912968444 +281000 ekin = 1.23030856581836 | erot = 2.37726964751256 | epot = -12.7409273433239 | etot = -9.13334912999297 +282000 ekin = 1.30483974879791 | erot = 2.34551973870794 | epot = -12.7837086176988 | etot = -9.13334913019294 +283000 ekin = 1.37151257999464 | erot = 2.31231452819903 | epot = -12.8171762384381 | etot = -9.13334913024448 +284000 ekin = 1.42789685319405 | erot = 2.27901843146221 | epot = -12.8402644148115 | etot = -9.13334913015527 +285000 ekin = 1.47299679574484 | erot = 2.24762833985835 | epot = -12.8539742655638 | etot = -9.1333491299606 +286000 ekin = 1.50701906587717 | erot = 2.22050056283345 | epot = -12.8608687584215 | etot = -9.13334912971088 +287000 ekin = 1.53099472144781 | erot = 2.19999584806517 | epot = -12.864339698972 | etot = -9.13334912945897 +288000 ekin = 1.54636449768891 | erot = 2.18811490987512 | epot = -12.8678285368147 | etot = -9.13334912925069 +289000 ekin = 1.5546116349122 | erot = 2.18618804174371 | epot = -12.8741488057733 | etot = -9.13334912911742 +290000 ekin = 1.55699428674689 | erot = 2.19466879450611 | epot = -12.8850122103266 | etot = -9.13334912907358 +291000 ekin = 1.55439775255667 | erot = 2.21306131818002 | epot = -12.9008081998533 | etot = -9.13334912911663 +292000 ekin = 1.54729960240284 | erot = 2.23998314422001 | epot = -12.9206318758538 | etot = -9.133349129231 +293000 ekin = 1.53582108608433 | erot = 2.27333490842391 | epot = -12.9425051239025 | etot = -9.13334912939425 +294000 ekin = 1.51982864506212 | erot = 2.31049721096887 | epot = -12.9636749856262 | etot = -9.13334912959518 +295000 ekin = 1.49905154213373 | erot = 2.34851873983962 | epot = -12.9809194117667 | etot = -9.13334912979334 +296000 ekin = 1.4731936480285 | erot = 2.38443281021098 | epot = -12.9909755882221 | etot = -9.13334912998259 +297000 ekin = 1.44203124546029 | erot = 2.41536854589973 | epot = -12.9907489215099 | etot = -9.13334913014992 +298000 ekin = 1.40549976702148 | erot = 2.43867409046127 | epot = -12.9775229877653 | etot = -9.13334913028256 +299000 ekin = 1.36377241662864 | erot = 2.4520487180048 | epot = -12.9491702650004 | etot = -9.13334913036692 +300000 ekin = 1.31732711912216 | erot = 2.45368408092609 | epot = -12.9043603304391 | etot = -9.13334913039084 +301000 ekin = 1.26699022414775 | erot = 2.44240353914634 | epot = -12.8427428936402 | etot = -9.13334913034613 +302000 ekin = 1.21394210637208 | erot = 2.41777278593002 | epot = -12.7650640225336 | etot = -9.13334913023146 +303000 ekin = 1.15967414429375 | erot = 2.38015189683698 | epot = -12.6731751711849 | etot = -9.13334913005414 +304000 ekin = 1.1058972625133 | erot = 2.33066939618209 | epot = -12.5699157885246 | etot = -9.13334912982919 +305000 ekin = 1.05441504199289 | erot = 2.27111808933752 | epot = -12.4588822609065 | etot = -9.13334912957608 +306000 ekin = 1.00698421397174 | erot = 2.20379218514098 | epot = -12.3441255284277 | etot = -9.13334912931499 +307000 ekin = 0.965188337627758 | erot = 2.13129764385454 | epot = -12.2298351105455 | etot = -9.13334912906317 +308000 ekin = 0.930345631944655 | erot = 2.05636814615613 | epot = -12.1200629069335 | etot = -9.13334912883274 +309000 ekin = 0.903461768093119 | erot = 1.98167791132915 | epot = -12.0184888080546 | etot = -9.13334912863236 +310000 ekin = 0.885228515008137 | erot = 1.90967870211614 | epot = -11.928256345589 | etot = -9.13334912846471 +311000 ekin = 0.876047647700593 | erot = 1.84263812610081 | epot = -11.8520349021336 | etot = -9.1333491283322 +312000 ekin = 0.876068182199119 | erot = 1.78248869456911 | epot = -11.7919060050066 | etot = -9.13334912823841 +313000 ekin = 0.885223985970029 | erot = 1.73072892882235 | epot = -11.7493020429815 | etot = -9.13334912818911 +314000 ekin = 0.903258342515253 | erot = 1.68832066988359 | epot = -11.7249281405904 | etot = -9.13334912819159 +315000 ekin = 0.929731391718592 | erot = 1.65558558099713 | epot = -11.7186661009688 | etot = -9.13334912825309 +316000 ekin = 0.964013828970858 | erot = 1.63211973509021 | epot = -11.7294826924394 | etot = -9.1333491283783 +317000 ekin = 1.00527629211699 | erot = 1.61675326466453 | epot = -11.7553786853479 | etot = -9.1333491285664 +318000 ekin = 1.05248736450163 | erot = 1.60758570940549 | epot = -11.7934222027153 | etot = -9.13334912880819 +319000 ekin = 1.1044333286817 | erot = 1.60212494474497 | epot = -11.8399074025109 | etot = -9.13334912908421 +320000 ekin = 1.1597692492087 | erot = 1.59754526105393 | epot = -11.8906636396272 | etot = -9.13334912936456 +321000 ekin = 1.2171035230572 | erot = 1.5910555451816 | epot = -11.9415081978521 | etot = -9.13334912961331 +322000 ekin = 1.27510751189521 | erot = 1.58033324923083 | epot = -11.9887898909203 | etot = -9.13334912979421 +323000 ekin = 1.33263084645762 | erot = 1.56394390937339 | epot = -12.0299238857107 | etot = -9.13334912987968 +324000 ekin = 1.38879590712265 | erot = 1.54164678485237 | epot = -12.063791821834 | etot = -9.13334912985893 +325000 ekin = 1.44304623679759 | erot = 1.51450056885262 | epot = -12.0908959353912 | etot = -9.13334912974094 +326000 ekin = 1.49513435445731 | erot = 1.48473073066047 | epot = -12.1132142146707 | etot = -9.13334912955292 +327000 ekin = 1.54505065938393 | erot = 1.4553840086034 | epot = -12.1337837973215 | etot = -9.13334912933419 +328000 ekin = 1.59290981434296 | erot = 1.42984788209339 | epot = -12.1561068255639 | etot = -9.13334912912751 +329000 ekin = 1.63881860975664 | erot = 1.41133335467791 | epot = -12.1835010934064 | etot = -9.1333491289718 +330000 ekin = 1.68274896183131 | erot = 1.40240729591343 | epot = -12.218505386642 | etot = -9.13334912889729 +331000 ekin = 1.72443467169599 | erot = 1.40463116342023 | epot = -12.2624149640395 | etot = -9.1333491289233 +332000 ekin = 1.76330533674359 | erot = 1.41833479327455 | epot = -12.3149892590745 | etot = -9.1333491290564 +333000 ekin = 1.79846823309319 | erot = 1.44253834966228 | epot = -12.3743557120445 | etot = -9.13334912928905 +334000 ekin = 1.82874900591132 | erot = 1.47503277033862 | epot = -12.4371309058477 | etot = -9.13334912959778 +335000 ekin = 1.8527961611585 | erot = 1.51263570197517 | epot = -12.4987809930765 | etot = -9.1333491299428 +336000 ekin = 1.86927630558798 | erot = 1.55160162438179 | epot = -12.5542270602388 | etot = -9.13334913026902 +337000 ekin = 1.87711735413951 | erot = 1.58820049773354 | epot = -12.5986669823879 | etot = -9.13334913051487 +338000 ekin = 1.87574840923178 | erot = 1.61938868722965 | epot = -12.6284862270854 | etot = -9.13334913062394 +339000 ekin = 1.86534866362725 | erot = 1.64338736517895 | epot = -12.642085159367 | etot = -9.13334913056081 +340000 ekin = 1.84695798886992 | erot = 1.66009075059819 | epot = -12.6403978697906 | etot = -9.13334913032249 +341000 ekin = 1.82243969076641 | erot = 1.67114820362656 | epot = -12.6269370243339 | etot = -9.13334912994089 +342000 ekin = 1.79428655955863 | erot = 1.67969211618972 | epot = -12.6073278052237 | etot = -9.13334912947535 +343000 ekin = 1.76531632972518 | erot = 1.68978090506938 | epot = -12.5884463637906 | etot = -9.13334912899607 +344000 ekin = 1.73833039739252 | erot = 1.70570000747066 | epot = -12.5773795334329 | etot = -9.13334912856973 +345000 ekin = 1.71580589060231 | erot = 1.73127559556374 | epot = -12.5804306144146 | etot = -9.13334912824853 +346000 ekin = 1.69966353097544 | erot = 1.76931234934783 | epot = -12.6023250083902 | etot = -9.13334912806694 +347000 ekin = 1.69112042623226 | erot = 1.82120184302293 | epot = -12.645671397299 | etot = -9.13334912804384 +348000 ekin = 1.69061396982694 | erot = 1.88669704033623 | epot = -12.7106601383494 | etot = -9.13334912818626 +349000 ekin = 1.69777681788133 | erot = 1.96382926866199 | epot = -12.794955215034 | etot = -9.13334912849066 +350000 ekin = 1.71145115010181 | erot = 2.04895591402545 | epot = -12.8937561930696 | etot = -9.13334912894229 +351000 ekin = 1.72974629646103 | erot = 2.13695636910498 | epot = -13.0000517950758 | etot = -9.13334912950983 +352000 ekin = 1.75015893903866 | erot = 2.22162008456598 | epot = -13.1051281537444 | etot = -9.13334913013976 +353000 ekin = 1.76978034905491 | erot = 2.29627029645961 | epot = -13.1993997762708 | etot = -9.13334913075623 +354000 ekin = 1.78560210911906 | erot = 2.35462017023395 | epot = -13.2735714106196 | etot = -9.13334913126658 +355000 ekin = 1.79489785472806 | erot = 2.39176336004141 | epot = -13.3200103463507 | etot = -9.13334913158127 +356000 ekin = 1.79561393246573 | erot = 2.40509186859492 | epot = -13.3340549326994 | etot = -9.13334913163879 +357000 ekin = 1.78667091072634 | erot = 2.39487614134892 | epot = -13.3148961835031 | etot = -9.13334913142788 +358000 ekin = 1.76810167230531 | erot = 2.36429897994129 | epot = -13.2657497831711 | etot = -9.13334913092448 +359000 ekin = 1.74170569044722 | erot = 2.31907684809606 | epot = -13.1941316689281 | etot = -9.13334913038481 +360000 ekin = 1.70943632676222 | erot = 2.26611368397256 | epot = -13.1088991405414 | etot = -9.13334912980664 +361000 ekin = 1.67315005965478 | erot = 2.21234166615806 | epot = -13.018840855099 | etot = -9.13334912928617 +362000 ekin = 1.63480994001595 | erot = 2.16376887379898 | epot = -12.9319279427065 | etot = -9.13334912889153 +363000 ekin = 1.59622606057555 | erot = 2.12469986683813 | epot = -12.8542750560706 | etot = -9.13334912865692 +364000 ekin = 1.5589020583379 | erot = 2.09734631559819 | epot = -12.7895975025215 | etot = -9.13334912858545 +365000 ekin = 1.52397421076772 | erot = 2.08181308416711 | epot = -12.7391364235913 | etot = -9.13334912865645 +366000 ekin = 1.49221260734006 | erot = 2.07639009796189 | epot = -12.701951834135 | etot = -9.13334912883309 +367000 ekin = 1.46405952364948 | erot = 2.07805510122142 | epot = -12.6754637539433 | etot = -9.13334912907236 +368000 ekin = 1.43967726932382 | erot = 2.08307216057574 | epot = -12.6560985592331 | etot = -9.13334912933359 +369000 ekin = 1.41899010811481 | erot = 2.08756917147258 | epot = -12.6399084091724 | etot = -9.13334912958505 +370000 ekin = 1.40171557356767 | erot = 2.08800173652873 | epot = -12.6230664399019 | etot = -9.13334912980549 +371000 ekin = 1.38739280854876 | erot = 2.08146226240639 | epot = -12.6022042009371 | etot = -9.13334912998193 +372000 ekin = 1.375423403086 | erot = 2.06585193702358 | epot = -12.5746244702138 | etot = -9.13334913010421 +373000 ekin = 1.36513752357924 | erot = 2.03996886737186 | epot = -12.5384555211132 | etot = -9.13334913016208 +374000 ekin = 1.35583949105185 | erot = 2.00351975772513 | epot = -12.4927083789465 | etot = -9.13334913016951 +375000 ekin = 1.3469415771146 | erot = 1.95716038268622 | epot = -12.4374510898688 | etot = -9.13334913006802 +376000 ekin = 1.33814968105267 | erot = 1.90258032253411 | epot = -12.374079133484 | etot = -9.1333491298972 +377000 ekin = 1.32936261120809 | erot = 1.84227265725305 | epot = -12.3049843981379 | etot = -9.13334912967674 +378000 ekin = 1.32063159991346 | erot = 1.77926043319111 | epot = -12.2332411625435 | etot = -9.13334912943897 +379000 ekin = 1.31208340368852 | erot = 1.71672941783702 | epot = -12.1621619507414 | etot = -9.13334912921587 +380000 ekin = 1.30384179784202 | erot = 1.65764204155844 | epot = -12.0948329684338 | etot = -9.13334912903333 +381000 ekin = 1.29657917475819 | erot = 1.60487100826734 | epot = -12.0347993118452 | etot = -9.1333491288197 +382000 ekin = 1.29092190134678 | erot = 1.56061067707121 | epot = -11.9848817072432 | etot = -9.13334912882517 +383000 ekin = 1.28620909068409 | erot = 1.52536833770036 | epot = -11.9449265572231 | etot = -9.13334912883862 +384000 ekin = 1.28205683099616 | erot = 1.49922806168849 | epot = -11.9146340215161 | etot = -9.13334912883142 +385000 ekin = 1.27850478017856 | erot = 1.48216189144843 | epot = -11.8940158004142 | etot = -9.13334912878723 +386000 ekin = 1.27603762173984 | erot = 1.47423730493031 | epot = -11.8836240553802 | etot = -9.13334912871007 +387000 ekin = 1.27548287271899 | erot = 1.47565716104753 | epot = -11.8844891623902 | etot = -9.13334912862373 +388000 ekin = 1.27780044585774 | erot = 1.48660964097436 | epot = -11.8977592153985 | etot = -9.13334912856639 +389000 ekin = 1.28381262703564 | erot = 1.50697425852414 | epot = -11.9241360141384 | etot = -9.13334912857858 +390000 ekin = 1.29393930260842 | erot = 1.5359803506825 | epot = -11.9632687819857 | etot = -9.13334912869483 +391000 ekin = 1.30800074456097 | erot = 1.57190984924444 | epot = -12.0132597227344 | etot = -9.13334912892897 +392000 ekin = 1.32513099179446 | erot = 1.61197584867697 | epot = -12.0704559697433 | etot = -9.13334912927191 +393000 ekin = 1.34382543000147 | erot = 1.65241448883368 | epot = -12.1295890485249 | etot = -9.13334912968977 +394000 ekin = 1.36212102398643 | erot = 1.68881012624722 | epot = -12.1842802803624 | etot = -9.13334913012874 +395000 ekin = 1.37788072140321 | erot = 1.7166159305402 | epot = -12.2278457824674 | etot = -9.133349130524 +396000 ekin = 1.3891315451241 | erot = 1.73181112618322 | epot = -12.2542918021046 | etot = -9.13334913079729 +397000 ekin = 1.39439357479747 | erot = 1.73153617599057 | epot = -12.2592788817204 | etot = -9.13334913093237 +398000 ekin = 1.39293904659196 | erot = 1.71441550438758 | epot = -12.2407036818553 | etot = -9.13334913087581 +399000 ekin = 1.38493174777447 | erot = 1.68094766350892 | epot = -12.1992285419451 | etot = -9.13334913066174 +400000 ekin = 1.37142116074107 | erot = 1.63330764197893 | epot = -12.1380779330254 | etot = -9.13334913030538 +401000 ekin = 1.35412991252456 | erot = 1.57501044311705 | epot = -12.0624894855338 | etot = -9.13334912989223 +402000 ekin = 1.33517991856915 | erot = 1.51048364980033 | epot = -11.9790126977739 | etot = -9.13334912940442 +403000 ekin = 1.31709653187286 | erot = 1.44458891478893 | epot = -11.8950345756002 | etot = -9.1333491289384 +404000 ekin = 1.30234590493894 | erot = 1.38198365576712 | epot = -11.8176786892411 | etot = -9.13334912853505 +405000 ekin = 1.29301391716292 | erot = 1.32673455588809 | epot = -11.7530976012888 | etot = -9.13334912823777 +406000 ekin = 1.2906546746281 | erot = 1.28204116436323 | epot = -11.7060449670169 | etot = -9.13334912802553 +407000 ekin = 1.29643237294816 | erot = 1.25006436588362 | epot = -11.6798458667507 | etot = -9.13334912791893 +408000 ekin = 1.31094700615268 | erot = 1.23190986721473 | epot = -11.6762060012832 | etot = -9.13334912791582 +409000 ekin = 1.33422438303379 | erot = 1.2276348975221 | epot = -11.6952084085706 | etot = -9.13334912801469 +410000 ekin = 1.36572014154963 | erot = 1.23628017302459 | epot = -11.7353494427862 | etot = -9.13334912821197 +411000 ekin = 1.40432668760761 | erot = 1.25592548503539 | epot = -11.7936013011441 | etot = -9.13334912850106 +412000 ekin = 1.44839088645853 | erot = 1.28379672627828 | epot = -11.8655367416044 | etot = -9.1333491288676 +413000 ekin = 1.49576795241833 | erot = 1.31646032748912 | epot = -11.9455774091907 | etot = -9.13334912928325 +414000 ekin = 1.54394920889439 | erot = 1.35014055217853 | epot = -12.0274388907764 | etot = -9.13334912970352 +415000 ekin = 1.59029421705134 | erot = 1.38116660571177 | epot = -12.1048099528334 | etot = -9.1333491300703 +416000 ekin = 1.63235973909082 | erot = 1.40649922749302 | epot = -12.1722080969089 | etot = -9.13334913032505 +417000 ekin = 1.66825800489195 | erot = 1.42422016761186 | epot = -12.2258273029357 | etot = -9.13334913043192 +418000 ekin = 1.69693219837217 | erot = 1.43381449957501 | epot = -12.2640958283216 | etot = -9.13334913037439 +419000 ekin = 1.71824951894772 | erot = 1.43620625779646 | epot = -12.2878049069281 | etot = -9.13334913018396 +420000 ekin = 1.73288337430552 | erot = 1.43350825350801 | epot = -12.2997407577245 | etot = -9.13334912991093 +421000 ekin = 1.74204129532364 | erot = 1.42856028674966 | epot = -12.3039507116832 | etot = -9.13334912960995 +422000 ekin = 1.747137018077 | erot = 1.42445618730832 | epot = -12.3049423347126 | etot = -9.13334912932731 +423000 ekin = 1.74949063384699 | erot = 1.42413436044387 | epot = -12.306974123395 | etot = -9.1333491291041 +424000 ekin = 1.75009754642992 | erot = 1.43005641925135 | epot = -12.3135030946279 | etot = -9.13334912894662 +425000 ekin = 1.74947257256707 | erot = 1.444124008023 | epot = -12.3269457094739 | etot = -9.13334912888379 +426000 ekin = 1.69664946387304 | erot = 1.40011304962389 | epot = -12.2301116345961 | etot = -9.13334912109913 +427000 ekin = 1.76448154346204 | erot = 1.46695774970338 | epot = -12.3647884699843 | etot = -9.13334917681884 +428000 ekin = 1.77864040382746 | erot = 1.51204937412204 | epot = -12.4240389057571 | etot = -9.13334912780757 +429000 ekin = 1.77744254090666 | erot = 1.55645173379844 | epot = -12.4672434028093 | etot = -9.13334912810418 +430000 ekin = 1.7686448171393 | erot = 1.60567169371135 | epot = -12.5076656392882 | etot = -9.13334912843752 +431000 ekin = 1.75041443993065 | erot = 1.656556385141 | epot = -12.5403199538331 | etot = -9.13334912876141 +432000 ekin = 1.72143753020943 | erot = 1.70559294341285 | epot = -12.5603796026436 | etot = -9.13334912902135 +433000 ekin = 1.68129756274214 | erot = 1.74934007551085 | epot = -12.5639867674179 | etot = -9.13334912916489 +434000 ekin = 1.63077650979966 | erot = 1.78490039303256 | epot = -12.5490260319869 | etot = -9.13334912915467 +435000 ekin = 1.57198882084486 | erot = 1.81033246556167 | epot = -12.515670415387 | etot = -9.13334912898049 +436000 ekin = 1.50828072851469 | erot = 1.82489908961086 | epot = -12.4665289467905 | etot = -9.13334912866496 +437000 ekin = 1.44388315301224 | erot = 1.82908776307999 | epot = -12.4063200443506 | etot = -9.13334912825842 +438000 ekin = 1.38337900429711 | erot = 1.82441107452547 | epot = -12.3411392066475 | etot = -9.13334912782494 +439000 ekin = 1.33110407576218 | erot = 1.81306694504111 | epot = -12.2775201482279 | etot = -9.13334912742462 +440000 ekin = 1.29061754888995 | erot = 1.797574755084 | epot = -12.221541431074 | etot = -9.1333491271001 +441000 ekin = 1.26434687832149 | erot = 1.7804860060744 | epot = -12.178182011266 | etot = -9.13334912687011 +442000 ekin = 1.25344985037915 | erot = 1.76421040799475 | epot = -12.1510093851077 | etot = -9.13334912673382 +443000 ekin = 1.25787308938395 | erot = 1.7509340047674 | epot = -12.1421562208302 | etot = -9.13334912667889 +444000 ekin = 1.27654491138783 | erot = 1.74256727852053 | epot = -12.1524613166015 | etot = -9.13334912669317 +445000 ekin = 1.30762960642458 | erot = 1.74066161517062 | epot = -12.1816403483642 | etot = -9.13334912676901 +446000 ekin = 1.34878485335209 | erot = 1.74626611357119 | epot = -12.2284000938274 | etot = -9.13334912690415 +447000 ekin = 1.39739993763723 | erot = 1.75974793458104 | epot = -12.2904969993182 | etot = -9.13334912709987 +448000 ekin = 1.45076649190894 | erot = 1.78060717934165 | epot = -12.3647227986027 | etot = -9.13334912735207 +449000 ekin = 1.50623999605352 | erot = 1.80738848344728 | epot = -12.4469776071503 | etot = -9.13334912764947 +450000 ekin = 1.56138908054594 | erot = 1.83773497344371 | epot = -12.5324731819605 | etot = -9.13334912797084 +451000 ekin = 1.61412412964519 | erot = 1.86859865234448 | epot = -12.6160719102763 | etot = -9.13334912828666 +452000 ekin = 1.66280931630107 | erot = 1.896585480364 | epot = -12.6927439252279 | etot = -9.13334912856284 +453000 ekin = 1.70634971637084 | erot = 1.91837476586823 | epot = -12.7580736110105 | etot = -9.13334912877139 +454000 ekin = 1.74423056750362 | erot = 1.93111374790659 | epot = -12.8086934443054 | etot = -9.13334912889515 +455000 ekin = 1.77648988409882 | erot = 1.93270291378201 | epot = -12.8425419268134 | etot = -9.13334912893253 +456000 ekin = 1.80361911556738 | erot = 1.92192628287829 | epot = -12.8588945273419 | etot = -9.1333491288962 +457000 ekin = 1.8264001670622 | erot = 1.89842961389973 | epot = -12.8581789097702 | etot = -9.13334912880823 +458000 ekin = 1.84570455025944 | erot = 1.86259298695776 | epot = -12.8416466659122 | etot = -9.13334912869503 +459000 ekin = 1.86229070170956 | erot = 1.8153534231518 | epot = -12.8109932534391 | etot = -9.13334912857775 +460000 ekin = 1.87663848085872 | erot = 1.75803306182823 | epot = -12.7680206711605 | etot = -9.13334912847359 +461000 ekin = 1.88883864523193 | erot = 1.6921974638434 | epot = -12.7143852374645 | etot = -9.13334912838912 +462000 ekin = 1.89856203652303 | erot = 1.61956678027482 | epot = -12.6514779451224 | etot = -9.13334912832454 +463000 ekin = 1.90510221764477 | erot = 1.54196437877891 | epot = -12.5804157246998 | etot = -9.13334912827614 +464000 ekin = 1.90747686786656 | erot = 1.4612799319853 | epot = -12.5021059280867 | etot = -9.13334912823483 +465000 ekin = 1.9045797735616 | erot = 1.37946070091786 | epot = -12.4173896026653 | etot = -9.1333491281858 +466000 ekin = 1.89536572152326 | erot = 1.29851485172206 | epot = -12.3272297013668 | etot = -9.13334912812148 +467000 ekin = 1.87901831709977 | erot = 1.22048659414433 | epot = -12.23285403928 | etot = -9.13334912803586 +468000 ekin = 1.85509917792058 | erot = 1.14739126284092 | epot = -12.1358395686896 | etot = -9.13334912792812 +469000 ekin = 1.82366605107319 | erot = 1.08110787535124 | epot = -12.0381230542268 | etot = -9.13334912780234 +470000 ekin = 1.7853521607561 | erot = 1.02324127043709 | epot = -11.9419425588574 | etot = -9.13334912766423 +471000 ekin = 1.7414105151338 | erot = 0.974982090043943 | epot = -11.8497417326969 | etot = -9.13334912751916 +472000 ekin = 1.69372019705931 | erot = 0.937000644455253 | epot = -11.7640699688863 | etot = -9.13334912737171 +473000 ekin = 1.6447363277097 | erot = 0.909402534932154 | epot = -11.6874879898691 | etot = -9.13334912722722 +474000 ekin = 1.5973499517736 | erot = 0.891755018431853 | epot = -11.6224540973011 | etot = -9.13334912709562 +475000 ekin = 1.55462885495252 | erot = 0.883174765260568 | epot = -11.5711527472047 | etot = -9.13334912699162 +476000 ekin = 1.51944866261163 | erot = 0.882459888569966 | epot = -11.5352576781134 | etot = -9.1333491269318 +477000 ekin = 1.49408243529036 | erot = 0.888250161717261 | epot = -11.5156817239355 | etot = -9.1333491269279 +478000 ekin = 1.47985622585634 | erot = 0.899197335533166 | epot = -11.5124026883716 | etot = -9.13334912698206 +479000 ekin = 1.47695373952855 | erot = 0.914115348457805 | epot = -11.5244182150803 | etot = -9.13334912709393 +480000 ekin = 1.48439477575462 | erot = 0.932072516621168 | epot = -11.5498164196182 | etot = -9.13334912724239 +481000 ekin = 1.50022741217527 | erot = 0.952423999184411 | epot = -11.5860005387821 | etot = -9.13334912742244 +482000 ekin = 1.52172985963446 | erot = 0.97475421184665 | epot = -11.6298331991077 | etot = -9.13334912762659 +483000 ekin = 1.54567018241534 | erot = 0.998770450814866 | epot = -11.6777897610761 | etot = -9.13334912784592 +484000 ekin = 1.5685861472313 | erot = 1.02419763510865 | epot = -11.7261329104088 | etot = -9.1333491280688 +485000 ekin = 1.58707346955127 | erot = 1.05070585623149 | epot = -11.7711284540624 | etot = -9.13334912827961 +486000 ekin = 1.59807103603154 | erot = 1.07788995424692 | epot = -11.8093101187385 | etot = -9.13334912845999 +487000 ekin = 1.59911980804505 | erot = 1.10529931942179 | epot = -11.8377682560599 | etot = -9.13334912859303 +488000 ekin = 1.58856342116736 | erot = 1.13249736396222 | epot = -11.8544099137967 | etot = -9.13334912866709 +489000 ekin = 1.56566142904791 | erot = 1.15911683125798 | epot = -11.8581273889847 | etot = -9.13334912867881 +490000 ekin = 1.53060268554749 | erot = 1.18488502427328 | epot = -11.8488368384543 | etot = -9.13334912863355 +491000 ekin = 1.48443427069566 | erot = 1.20959914015976 | epot = -11.8273825393281 | etot = -9.13334912847264 +492000 ekin = 1.42930345354542 | erot = 1.23291829593324 | epot = -11.7955708778628 | etot = -9.13334912838418 +493000 ekin = 1.3674956414523 | erot = 1.25438544605066 | epot = -11.7552302157787 | etot = -9.13334912827576 +494000 ekin = 1.30137262988138 | erot = 1.27348228002512 | epot = -11.7082040380618 | etot = -9.13334912815528 +495000 ekin = 1.23360970817057 | erot = 1.28954660636107 | epot = -11.6565054425592 | etot = -9.13334912802759 +496000 ekin = 1.16375548640953 | erot = 1.30023195608579 | epot = -11.5973366205401 | etot = -9.13334917804474 +497000 ekin = 1.02574644939849 | erot = 1.24927230426271 | epot = -11.4083678755035 | etot = -9.13334912184225 +498000 ekin = 1.13339044616365 | erot = 1.24939677704376 | epot = -11.5161363891151 | etot = -9.13334916590768 +499000 ekin = 1.1643476239325 | erot = 1.25864673154937 | epot = -11.5563434800381 | etot = -9.13334912455626 +500000 ekin = 1.16768486506762 | erot = 1.25769344443886 | epot = -11.5587274345815 | etot = -9.13334912507499 +501000 ekin = 1.1755989549752 | erot = 1.2503891544258 | epot = -11.559337234304 | etot = -9.13334912490305 +502000 ekin = 1.18926606273897 | erot = 1.23784323633022 | epot = -11.5604584237503 | etot = -9.13334912468111 +503000 ekin = 1.20982408114902 | erot = 1.22204157664311 | epot = -11.565214782232 | etot = -9.13334912443988 +504000 ekin = 1.23811782736999 | erot = 1.20572865378421 | epot = -11.5771956053585 | etot = -9.13334912420434 +505000 ekin = 1.27460966228739 | erot = 1.19199209322131 | epot = -11.59995087951 | etot = -9.13334912400132 +506000 ekin = 1.31928047819545 | erot = 1.18393687677876 | epot = -11.6365664788295 | etot = -9.13334912385525 +507000 ekin = 1.3715770090045 | erot = 1.18435118386581 | epot = -11.6892773166538 | etot = -9.13334912378344 +508000 ekin = 1.43042502721483 | erot = 1.19541187481579 | epot = -11.7591860258242 | etot = -9.13334912379356 +509000 ekin = 1.49431413372792 | erot = 1.21846596295654 | epot = -11.846129220568 | etot = -9.13334912388354 +510000 ekin = 1.56143815899919 | erot = 1.25390781315394 | epot = -11.9486950961969 | etot = -9.13334912404381 +511000 ekin = 1.62985405359467 | erot = 1.30115550673995 | epot = -12.0643586845959 | etot = -9.13334912426124 +512000 ekin = 1.69760948238373 | erot = 1.35871536004307 | epot = -12.1896739669509 | etot = -9.1333491245241 +513000 ekin = 1.76279412854719 | erot = 1.42431355746776 | epot = -12.32045681084 | etot = -9.13334912482506 +514000 ekin = 1.82349978434154 | erot = 1.49507387317791 | epot = -12.4519227826782 | etot = -9.13334912515872 +515000 ekin = 1.87772649131677 | erot = 1.56773414236142 | epot = -12.5788097591923 | etot = -9.1333491255141 +516000 ekin = 1.92332299298482 | erot = 1.63891274675915 | epot = -12.69558486561 | etot = -9.13334912586601 +517000 ekin = 1.95805681102052 | erot = 1.70543998934056 | epot = -12.7968459265345 | etot = -9.1333491261734 +518000 ekin = 1.97984991947006 | erot = 1.76473849815274 | epot = -12.8779375440109 | etot = -9.1333491263881 +519000 ekin = 1.98711819296696 | erot = 1.81518192784922 | epot = -12.9356492472873 | etot = -9.13334912647111 +520000 ekin = 1.97908911077209 | erot = 1.85632478175102 | epot = -12.9687630189357 | etot = -9.13334912641256 +521000 ekin = 1.95594858056403 | erot = 1.88892760796725 | epot = -12.978225314758 | etot = -9.13334912622669 +522000 ekin = 1.91881161738194 | erot = 1.91475582237519 | epot = -12.9669165657085 | etot = -9.1333491259514 +523000 ekin = 1.86954045343306 | erot = 1.93620351350347 | epot = -12.9390930925726 | etot = -9.13334912563611 +524000 ekin = 1.81047332181718 | erot = 1.95582271022186 | epot = -12.8996451573712 | etot = -9.13334912533215 +525000 ekin = 1.74413482435723 | erot = 1.97582576721634 | epot = -12.8533097166606 | etot = -9.13334912508703 +526000 ekin = 1.67297434024948 | erot = 1.99761678040473 | epot = -12.8039402455928 | etot = -9.13334912493856 +527000 ekin = 1.59916865616217 | erot = 2.02141684187625 | epot = -12.7539346229455 | etot = -9.13334912490706 +528000 ekin = 1.52452149634667 | erot = 2.04605877912579 | epot = -12.7039294004615 | etot = -9.13334912498898 +529000 ekin = 1.4504814163804 | erot = 2.06903286947785 | epot = -12.6528634110109 | etot = -9.13334912515263 +530000 ekin = 1.37827485203354 | erot = 2.08683821123061 | epot = -12.5984621886057 | etot = -9.1333491253415 +531000 ekin = 1.30911544825154 | erot = 2.09562136598167 | epot = -12.53808593972 | etot = -9.13334912548683 +532000 ekin = 1.24441932206878 | erot = 2.09198653946278 | epot = -12.4697549870582 | etot = -9.13334912552664 +533000 ekin = 1.18594679653148 | erot = 2.07377924595488 | epot = -12.3930751679106 | etot = -9.13334912542429 +534000 ekin = 1.13581312461376 | erot = 2.04062941960208 | epot = -12.3097916693946 | etot = -9.13334912517874 +535000 ekin = 1.09635528031422 | erot = 1.99411201499615 | epot = -12.2238164201335 | etot = -9.13334912482314 +536000 ekin = 1.06988655695605 | erot = 1.93750945181515 | epot = -12.1407451331851 | etot = -9.13334912441391 +537000 ekin = 1.05839509271265 | erot = 1.87547351818717 | epot = -12.0672177348934 | etot = -9.1333491239936 +538000 ekin = 1.06323891385521 | erot = 1.81331424698605 | epot = -12.0099022845203 | etot = -9.13334912367902 +539000 ekin = 1.08487929969981 | erot = 1.75562392314816 | epot = -11.9738523463418 | etot = -9.13334912349383 +540000 ekin = 1.12268189022981 | erot = 1.70611667318581 | epot = -11.9621476868903 | etot = -9.13334912347465 +541000 ekin = 1.17481105395874 | erot = 1.66717481230911 | epot = -11.9753349899066 | etot = -9.13334912363877 +542000 ekin = 1.23824417790952 | erot = 1.63956314455245 | epot = -12.0111564464417 | etot = -9.13334912397975 +543000 ekin = 1.30892832432068 | erot = 1.62236761446663 | epot = -12.0646450632504 | etot = -9.13334912446311 +544000 ekin = 1.38208514507537 | erot = 1.61318872881518 | epot = -12.1286229989214 | etot = -9.1333491250308 +545000 ekin = 1.45263801176084 | erot = 1.60857948401539 | epot = -12.1945666213831 | etot = -9.1333491256069 +546000 ekin = 1.51570974605567 | erot = 1.60467377472626 | epot = -12.2537326468929 | etot = -9.133349126111 +547000 ekin = 1.56711452712117 | erot = 1.59788800381426 | epot = -12.2983516574103 | etot = -9.13334912647489 +548000 ekin = 1.60376221827898 | erot = 1.58554162816415 | epot = -12.3226529730993 | etot = -9.13334912665618 +549000 ekin = 1.6239104162608 | erot = 1.56625626420984 | epot = -12.3235158071168 | etot = -9.13334912664616 +550000 ekin = 1.62723358008838 | erot = 1.54012357328336 | epot = -12.3007062798175 | etot = -9.13334912644577 +551000 ekin = 1.61471889891529 | erot = 1.50851459570431 | epot = -12.2565826207644 | etot = -9.13334912614485 +552000 ekin = 1.58843016682267 | erot = 1.47348936383955 | epot = -12.1952686564325 | etot = -9.13334912577033 +553000 ekin = 1.55120098109845 | erot = 1.43753302718781 | epot = -12.122083133656 | etot = -9.13334912536972 +554000 ekin = 1.50631636213089 | erot = 1.40318755322937 | epot = -12.0428530403387 | etot = -9.13334912497846 +555000 ekin = 1.4572287898642 | erot = 1.37279698199754 | epot = -11.9633748964818 | etot = -9.13334912462009 +556000 ekin = 1.40732293285075 | erot = 1.3483759063889 | epot = -11.8890479635463 | etot = -9.13334912430663 +557000 ekin = 1.35973750772758 | erot = 1.33157707038824 | epot = -11.8246637021589 | etot = -9.13334912404312 +558000 ekin = 1.31723590732834 | erot = 1.32371628032663 | epot = -11.7743013114869 | etot = -9.13334912383197 +559000 ekin = 1.28211028309013 | erot = 1.32580526483731 | epot = -11.741264671604 | etot = -9.1333491236766 +560000 ekin = 1.25610590404742 | erot = 1.33855626265929 | epot = -11.7280112902901 | etot = -9.13334912358343 +561000 ekin = 1.24035844263181 | erot = 1.36234138770408 | epot = -11.7360489538967 | etot = -9.13334912356079 +562000 ekin = 1.23534624012527 | erot = 1.39711468447578 | epot = -11.7658100482175 | etot = -9.13334912361642 +563000 ekin = 1.24087113988324 | erot = 1.44233150298486 | epot = -11.8165517666192 | etot = -9.13334912375111 +564000 ekin = 1.25609129142956 | erot = 1.4969187586782 | epot = -11.8863591740616 | etot = -9.13334912395381 +565000 ekin = 1.27963015842528 | erot = 1.55937933471346 | epot = -11.9723586173274 | etot = -9.13334912418865 +566000 ekin = 1.30976945418407 | erot = 1.62795664726333 | epot = -12.0710752258958 | etot = -9.13334912444839 +567000 ekin = 1.344698735113 | erot = 1.70073738337239 | epot = -12.1787852431764 | etot = -9.13334912469102 +568000 ekin = 1.38275779930764 | erot = 1.77591787230402 | epot = -12.2920247965167 | etot = -9.13334912490504 +569000 ekin = 1.42260294142294 | erot = 1.85183127902069 | epot = -12.4077833455384 | etot = -9.1333491250948 +570000 ekin = 1.46311433096022 | erot = 1.92670412004672 | epot = -12.5231675763748 | etot = -9.13334912536789 +571000 ekin = 1.50327753328857 | erot = 1.99853100880341 | epot = -12.6351576677733 | etot = -9.13334912568128 +572000 ekin = 1.54192966726581 | erot = 2.06497613729518 | epot = -12.7402549304361 | etot = -9.13334912587511 +573000 ekin = 1.57823855406838 | erot = 2.12427016696112 | epot = -12.835857846987 | etot = -9.13334912595753 +574000 ekin = 1.61207502224081 | erot = 2.17570201380447 | epot = -12.9211261619157 | etot = -9.13334912587043 +575000 ekin = 1.64402582173477 | erot = 2.22028441013993 | epot = -12.9976593575004 | etot = -9.13334912562575 +576000 ekin = 1.67538587678027 | erot = 2.26042238856247 | epot = -13.0691573906338 | etot = -9.13334912529101 +577000 ekin = 1.70789209378595 | erot = 2.29915883242291 | epot = -13.1404000511767 | etot = -9.13334912496781 +578000 ekin = 1.74326819508035 | erot = 2.33909725076145 | epot = -13.2157145705905 | etot = -9.13334912474872 +579000 ekin = 1.7827223183793 | erot = 2.38182643841946 | epot = -13.2978978814936 | etot = -9.13334912469486 +580000 ekin = 1.82652189372618 | erot = 2.42751679139504 | epot = -13.3873878099544 | etot = -9.13334912483318 +581000 ekin = 1.87370675175069 | erot = 2.47480205693684 | epot = -13.4818579338617 | etot = -9.13334912517416 +582000 ekin = 1.92197052578215 | erot = 2.52092715153037 | epot = -13.5762468029727 | etot = -9.13334912566015 +583000 ekin = 1.96774925896673 | erot = 2.56227660801418 | epot = -13.6633749932215 | etot = -9.13334912624057 +584000 ekin = 2.0065737454006 | erot = 2.59498886542612 | epot = -13.7349117376471 | etot = -9.13334912682034 +585000 ekin = 2.03371871575598 | erot = 2.61566274200138 | epot = -13.7827305850398 | etot = -9.1333491272824 +586000 ekin = 2.04507827703247 | erot = 2.62214006251252 | epot = -13.8005674670615 | etot = -9.13334912751656 +587000 ekin = 2.03806243485687 | erot = 2.6141199488886 | epot = -13.7855315112053 | etot = -9.13334912745978 +588000 ekin = 2.01223115184467 | erot = 2.59335030111899 | epot = -13.7389305800891 | etot = -9.13334912712544 +589000 ekin = 1.96942837554751 | erot = 2.56324673362657 | epot = -13.6660242357784 | etot = -9.13334912660433 +590000 ekin = 1.91334419959251 | erot = 2.52801524733212 | epot = -13.5747085729566 | etot = -9.13334912603195 +591000 ekin = 1.84865383331094 | erot = 2.49158313368622 | epot = -13.4735860925327 | etot = -9.13334912553558 +592000 ekin = 1.78006004420174 | erot = 2.45674050608108 | epot = -13.370149675468 | etot = -9.13334912518518 +593000 ekin = 1.71159279762799 | erot = 2.42478693108793 | epot = -13.2697288536947 | etot = -9.13334912497879 +594000 ekin = 1.6463494640605 | erot = 2.39569805900865 | epot = -13.1753966479402 | etot = -9.13334912487103 +595000 ekin = 1.58659479949651 | erot = 2.36854432556728 | epot = -13.088488249883 | etot = -9.13334912481918 +596000 ekin = 1.53398103552138 | erot = 2.34182175784987 | epot = -13.0091519181817 | etot = -9.13334912481045 +597000 ekin = 1.48969441623305 | erot = 2.31355286210216 | epot = -12.9365964031866 | etot = -9.13334912485139 +598000 ekin = 1.45449014891121 | erot = 2.28129539495559 | epot = -12.8691346688093 | etot = -9.13334912494246 +599000 ekin = 1.42868283606617 | erot = 2.24230571379428 | epot = -12.8043376749212 | etot = -9.1333491250608 +600000 ekin = 1.41215819513413 | erot = 2.19421771508927 | epot = -12.7397250351208 | etot = -9.13334912489744 +601000 ekin = 1.40437980064227 | erot = 2.13675092848109 | epot = -12.674479854184 | etot = -9.1333491250606 +602000 ekin = 1.4044246685369 | erot = 2.06863595764279 | epot = -12.6064097512979 | etot = -9.13334912511825 +603000 ekin = 1.41112302449957 | erot = 1.98998056957538 | epot = -12.5344527191462 | etot = -9.13334912507128 +604000 ekin = 1.42310135152474 | erot = 1.90274524322857 | epot = -12.4591957196977 | etot = -9.13334912494436 +605000 ekin = 1.43883447822767 | erot = 1.81030632011133 | epot = -12.3824899231105 | etot = -9.13334912477148 +606000 ekin = 1.45673760095441 | erot = 1.71684240504894 | epot = -12.3069291305871 | etot = -9.1333491245837 +607000 ekin = 1.47529863713372 | erot = 1.62672298753086 | epot = -12.2353707490674 | etot = -9.13334912440278 +608000 ekin = 1.49323166610551 | erot = 1.54399943869127 | epot = -12.1705802290369 | etot = -9.1333491242401 +609000 ekin = 1.50961256615932 | erot = 1.47208306433965 | epot = -12.1150447546085 | etot = -9.13334912410951 +610000 ekin = 1.52396039431504 | erot = 1.41350705715129 | epot = -12.0708165754609 | etot = -9.13334912399459 +611000 ekin = 1.53622860047253 | erot = 1.36992443741221 | epot = -12.0395021618086 | etot = -9.13334912392381 +612000 ekin = 1.54668536626352 | erot = 1.3420536287302 | epot = -12.022088118904 | etot = -9.13334912391032 +613000 ekin = 1.55571309695795 | erot = 1.32960894335998 | epot = -12.0186711642892 | etot = -9.13334912397123 +614000 ekin = 1.56356369221823 | erot = 1.33131277562582 | epot = -12.0282255919648 | etot = -9.1333491241207 +615000 ekin = 1.57013881826772 | erot = 1.34494539761769 | epot = -12.0484333402228 | etot = -9.1333491243374 +616000 ekin = 1.57485681904011 | erot = 1.36757312206254 | epot = -12.0757790657607 | etot = -9.13334912465809 +617000 ekin = 1.57672646781302 | erot = 1.39546251366762 | epot = -12.1055381065033 | etot = -9.13334912502266 +618000 ekin = 1.57456346737885 | erot = 1.42448013453559 | epot = -12.1323927272923 | etot = -9.13334912537787 +619000 ekin = 1.56732946470188 | erot = 1.45059208152766 | epot = -12.1512706718918 | etot = -9.13334912566229 +620000 ekin = 1.55451321753947 | erot = 1.47039334455551 | epot = -12.1582556879147 | etot = -9.13334912581971 +621000 ekin = 1.53644782338443 | erot = 1.48161304590915 | epot = -12.1514099951067 | etot = -9.13334912581315 +622000 ekin = 1.51447783518411 | erot = 1.48347710481868 | epot = -12.1313040656377 | etot = -9.13334912563487 +623000 ekin = 1.4909296073309 | erot = 1.47683215248821 | epot = -12.1011108851279 | etot = -9.13334912530878 +624000 ekin = 1.46886130170089 | erot = 1.46422198591475 | epot = -12.0664324125264 | etot = -9.13334912491077 +625000 ekin = 1.45155188812702 | erot = 1.44918251594185 | epot = -12.034083528553 | etot = -9.1333491244841 +626000 ekin = 1.44224748157969 | erot = 1.43533399591641 | epot = -12.0109306015691 | etot = -9.13334912407302 +627000 ekin = 1.44381530880042 | erot = 1.42638005354647 | epot = -12.003544486083 | etot = -9.13334912373614 +628000 ekin = 1.4583308162018 | erot = 1.42560824875086 | epot = -12.0172881884907 | etot = -9.13334912353806 +629000 ekin = 1.48676985537134 | erot = 1.43535417576979 | epot = -12.0554731546297 | etot = -9.13334912348854 +630000 ekin = 1.52866417049231 | erot = 1.45689184513358 | epot = -12.1189051392522 | etot = -9.13334912362626 +631000 ekin = 1.58193413339033 | erot = 1.49015054897492 | epot = -12.2054338063838 | etot = -9.1333491240185 +632000 ekin = 1.64234851055789 | erot = 1.53357750658868 | epot = -12.3092751416895 | etot = -9.13334912454295 +633000 ekin = 1.70466841197193 | erot = 1.58426390210063 | epot = -12.4222814392228 | etot = -9.13334912515021 +634000 ekin = 1.76318354699534 | erot = 1.63860587790572 | epot = -12.5351385506359 | etot = -9.13334912573484 +635000 ekin = 1.81242625034957 | erot = 1.6930662732065 | epot = -12.6388416497418 | etot = -9.13334912618573 +636000 ekin = 1.84805557838285 | erot = 1.74492785470072 | epot = -12.7263325594988 | etot = -9.13334912641528 +637000 ekin = 1.86755595284879 | erot = 1.79286465559239 | epot = -12.7937697348522 | etot = -9.13334912641101 +638000 ekin = 1.87047357468901 | erot = 1.83697965057398 | epot = -12.8408023514706 | etot = -9.13334912620759 +639000 ekin = 1.85817220593361 | erot = 1.87849437006589 | epot = -12.8700157018816 | etot = -9.13334912588206 +640000 ekin = 1.83325502874958 | erot = 1.91930247136563 | epot = -12.885906625629 | etot = -9.13334912551383 +641000 ekin = 1.79889805051541 | erot = 1.96149522932208 | epot = -12.8937424049962 | etot = -9.13334912515873 +642000 ekin = 1.75833330344853 | erot = 2.00701454517116 | epot = -12.8986969734754 | etot = -9.13334912485567 +643000 ekin = 1.7145240073858 | erot = 2.05742054585042 | epot = -12.9052936778327 | etot = -9.13334912459647 +644000 ekin = 1.67006045206594 | erot = 2.11379950766605 | epot = -12.9172090841632 | etot = -9.13334912443116 +645000 ekin = 1.6271016919367 | erot = 2.17652829047733 | epot = -12.9369791067725 | etot = -9.13334912435849 +646000 ekin = 1.58731920571063 | erot = 2.24499987972293 | epot = -12.9656682098048 | etot = -9.13334912437124 +647000 ekin = 1.55192879849992 | erot = 2.31774723145711 | epot = -13.0030251544506 | etot = -9.1333491244936 +648000 ekin = 1.52155547404462 | erot = 2.39216849405107 | epot = -13.0470730928249 | etot = -9.13334912472924 +649000 ekin = 1.49615701172559 | erot = 2.46459269466501 | epot = -13.0940988314669 | etot = -9.13334912507634 +650000 ekin = 1.47495820408152 | erot = 2.53042613107585 | epot = -13.1387334606775 | etot = -9.13334912552013 +651000 ekin = 1.45644758275942 | erot = 2.58442104122347 | epot = -13.1742177500117 | etot = -9.13334912602884 +652000 ekin = 1.43848054670144 | erot = 2.62109720356023 | epot = -13.1929268768094 | etot = -9.13334912654773 +653000 ekin = 1.41853538646796 | erot = 2.63533318879136 | epot = -13.1872177022577 | etot = -9.13334912699843 +654000 ekin = 1.39414099594742 | erot = 2.6231144598761 | epot = -13.1506045831159 | etot = -9.13334912729234 +655000 ekin = 1.36342278664596 | erot = 2.58232798191637 | epot = -13.079099895894 | etot = -9.13334912733166 +656000 ekin = 1.32754554560004 | erot = 2.5134399730674 | epot = -12.9743346448115 | etot = -9.13334912614407 +657000 ekin = 1.0773875979354 | erot = 2.44669612963344 | epot = -12.6574327808031 | etot = -9.1333490532343 +658000 ekin = 1.00652014229837 | erot = 2.49084781646746 | epot = -12.6307170433245 | etot = -9.1333490845587 +659000 ekin = 1.0724008501772 | erot = 2.42929901831599 | epot = -12.6350489837806 | etot = -9.13334911528737 +660000 ekin = 1.09381648980751 | erot = 2.30102308261678 | epot = -12.5281886879207 | etot = -9.13334911549642 +661000 ekin = 1.11701334337948 | erot = 2.16959631554218 | epot = -12.4199587738168 | etot = -9.13334911489519 +662000 ekin = 1.14263894057925 | erot = 2.04231481245762 | epot = -12.3183028674869 | etot = -9.13334911444999 +663000 ekin = 1.17093665277013 | erot = 1.92510458369694 | epot = -12.2293903506443 | etot = -9.13334911417719 +664000 ekin = 1.20146324496735 | erot = 1.82207009510847 | epot = -12.1568824541656 | etot = -9.13334911408975 +665000 ekin = 1.23289032447861 | erot = 1.73564836427598 | epot = -12.1018878027966 | etot = -9.13334911404202 +666000 ekin = 1.2634046445509 | erot = 1.66702592668068 | epot = -12.0637796854962 | etot = -9.13334911426459 +667000 ekin = 1.29102574814457 | erot = 1.61488086820359 | epot = -12.0392557309122 | etot = -9.13334911456403 +668000 ekin = 1.31376054134788 | erot = 1.57649712773579 | epot = -12.0236067839909 | etot = -9.13334911490723 +669000 ekin = 1.32989404565327 | erot = 1.54828621181468 | epot = -12.0115293726975 | etot = -9.13334911522951 +670000 ekin = 1.33826340890624 | erot = 1.52640844797349 | epot = -11.9980209723658 | etot = -9.13334911548607 +671000 ekin = 1.33847461323227 | erot = 1.50724764864701 | epot = -11.9790713775213 | etot = -9.13334911564201 +672000 ekin = 1.3310196955457 | erot = 1.48781306139119 | epot = -11.9521818726164 | etot = -9.13334911567954 +673000 ekin = 1.31737035051081 | erot = 1.46610228052956 | epot = -11.916821746603 | etot = -9.13334911556259 +674000 ekin = 1.29992521798111 | erot = 1.44131241760667 | epot = -11.8745867509648 | etot = -9.13334911537702 +675000 ekin = 1.28129254582443 | erot = 1.41347048294432 | epot = -11.8281121439055 | etot = -9.13334911513675 +676000 ekin = 1.26413925333674 | erot = 1.38336835396468 | epot = -11.780856722188 | etot = -9.13334911488654 +677000 ekin = 1.25080949629945 | erot = 1.35227525692334 | epot = -11.7364338679145 | etot = -9.13334911469175 +678000 ekin = 1.24240325883856 | erot = 1.32122246363524 | epot = -11.6969748370321 | etot = -9.13334911455833 +679000 ekin = 1.23935164124742 | erot = 1.2912444646096 | epot = -11.6639452203564 | etot = -9.1333491144994 +680000 ekin = 1.24151057851686 | erot = 1.26358348831183 | epot = -11.638443181175 | etot = -9.13334911434632 +681000 ekin = 1.24810791985327 | erot = 1.2399896630032 | epot = -11.6214466973226 | etot = -9.13334911446615 +682000 ekin = 1.25738088472489 | erot = 1.22073219170612 | epot = -11.6114621910613 | etot = -9.13334911463026 +683000 ekin = 1.26715254864019 | erot = 1.2055490969498 | epot = -11.6060507604005 | etot = -9.13334911481056 +684000 ekin = 1.27521936884227 | erot = 1.1939299525669 | epot = -11.6024984363882 | etot = -9.13334911497905 +685000 ekin = 1.27965818657898 | erot = 1.18525667281205 | epot = -11.5982639744954 | etot = -9.13334911510434 +686000 ekin = 1.27906445706477 | erot = 1.17887846190965 | epot = -11.5912920341658 | etot = -9.13334911519141 +687000 ekin = 1.27268261753878 | erot = 1.17407129022315 | epot = -11.5801030230226 | etot = -9.13334911526067 +688000 ekin = 1.26041914406529 | erot = 1.17007604783625 | epot = -11.5638443071302 | etot = -9.13334911522864 +689000 ekin = 1.24287938495418 | erot = 1.16656725574487 | epot = -11.542795755857 | etot = -9.1333491151579 +690000 ekin = 1.22118240404812 | erot = 1.16336387131318 | epot = -11.5178953904215 | etot = -9.1333491150602 +691000 ekin = 1.19679867225218 | erot = 1.1603733923323 | epot = -11.4905211795315 | etot = -9.13334911494706 +692000 ekin = 1.17139142555508 | erot = 1.15758648593198 | epot = -11.4623270263156 | etot = -9.13334911482852 +693000 ekin = 1.14685376597351 | erot = 1.15519232867503 | epot = -11.43539520919 | etot = -9.13334911454148 +694000 ekin = 1.12537035278837 | erot = 1.15368599836397 | epot = -11.412405465606 | etot = -9.13334911445361 +695000 ekin = 1.10824764597647 | erot = 1.15324052660653 | epot = -11.3948372869662 | etot = -9.13334911438318 +696000 ekin = 1.09641524899318 | erot = 1.15407441364792 | epot = -11.3838387769767 | etot = -9.13334911433562 +697000 ekin = 1.09040706959969 | erot = 1.15645735234579 | epot = -11.3802135362638 | etot = -9.13334911431836 +698000 ekin = 1.09030542376423 | erot = 1.16063392710817 | epot = -11.3842884652019 | etot = -9.13334911432953 +699000 ekin = 1.09552536142149 | erot = 1.16669639941964 | epot = -11.3955708752043 | etot = -9.13334911436317 +700000 ekin = 1.10527379803376 | erot = 1.17478862116044 | epot = -11.413411533631 | etot = -9.13334911443681 +701000 ekin = 1.11851271408306 | erot = 1.18492470948339 | epot = -11.4367865380917 | etot = -9.13334911452528 +702000 ekin = 1.13395549372905 | erot = 1.19694667251844 | epot = -11.4642512808785 | etot = -9.13334911463097 +703000 ekin = 1.15018285433436 | erot = 1.2105705597151 | epot = -11.4941025287949 | etot = -9.13334911474541 +704000 ekin = 1.16576673458005 | erot = 1.22535908060259 | epot = -11.524474930041 | etot = -9.13334911485839 +705000 ekin = 1.1793891550362 | erot = 1.24076765314177 | epot = -11.5535059231369 | etot = -9.13334911495895 +706000 ekin = 1.18994261306461 | erot = 1.25622348494723 | epot = -11.5795152130483 | etot = -9.13334911503649 +707000 ekin = 1.19660107195649 | erot = 1.27122780267428 | epot = -11.601177989713 | etot = -9.13334911508226 +708000 ekin = 1.19885615186834 | erot = 1.28546332267772 | epot = -11.617668589637 | etot = -9.13334911509095 +709000 ekin = 1.19651981509624 | erot = 1.29888532038569 | epot = -11.6287542505429 | etot = -9.13334911506102 +710000 ekin = 1.1896995749728 | erot = 1.31177606554515 | epot = -11.6348247555135 | etot = -9.13334911499554 +711000 ekin = 1.17875387602993 | erot = 1.32474791483259 | epot = -11.6368509057646 | etot = -9.1333491149021 +712000 ekin = 1.16423391784039 | erot = 1.33868945229385 | epot = -11.6362724849257 | etot = -9.13334911479148 +713000 ekin = 1.14681758773241 | erot = 1.35466305350979 | epot = -11.634829755921 | etot = -9.13334911467886 +714000 ekin = 1.12724173590803 | erot = 1.37373509014099 | epot = -11.6343259406274 | etot = -9.13334911457843 +715000 ekin = 1.10624050750102 | erot = 1.39681075797783 | epot = -11.636400379983 | etot = -9.13334911450419 +716000 ekin = 1.08449847089099 | erot = 1.42446438144571 | epot = -11.642311966804 | etot = -9.13334911446735 +717000 ekin = 1.06262586730388 | erot = 1.45678801963117 | epot = -11.6527630014097 | etot = -9.13334911447468 +718000 ekin = 1.0411605651787 | erot = 1.49328580499053 | epot = -11.6677954846958 | etot = -9.13334911452653 +719000 ekin = 1.02059756446753 | erot = 1.53283565406685 | epot = -11.6867823331507 | etot = -9.13334911461631 +720000 ekin = 1.00144276091413 | erot = 1.57373478107905 | epot = -11.7085266567238 | etot = -9.13334911473058 +721000 ekin = 0.984282698240148 | erot = 1.61383653731177 | epot = -11.7314683504017 | etot = -9.13334911484982 +722000 ekin = 0.969856334574313 | erot = 1.65076935458844 | epot = -11.7539748041187 | etot = -9.13334911495596 +723000 ekin = 0.959109074095741 | erot = 1.68219090540859 | epot = -11.7746490945272 | etot = -9.1333491150229 +724000 ekin = 0.953206498551791 | erot = 1.70610525280311 | epot = -11.7926608663937 | etot = -9.13334911503875 +725000 ekin = 0.953487871457924 | erot = 1.72112406445268 | epot = -11.8079610509099 | etot = -9.13334911499929 +726000 ekin = 0.961348420447912 | erot = 1.72664218756335 | epot = -11.8213397229241 | etot = -9.1333491149128 +727000 ekin = 0.97805518699853 | erot = 1.72290320032706 | epot = -11.8343075021228 | etot = -9.13334911479718 +728000 ekin = 1.0045258249759 | erot = 1.71095374107079 | epot = -11.8488286807208 | etot = -9.1333491146741 +729000 ekin = 1.04110137579816 | erot = 1.69252215340752 | epot = -11.8669726437755 | etot = -9.13334911456981 +730000 ekin = 1.08735958690232 | erot = 1.66981008957876 | epot = -11.8905187909885 | etot = -9.13334911450745 +731000 ekin = 1.14200418374975 | erot = 1.64524141705888 | epot = -11.9205947153133 | etot = -9.13334911450468 +732000 ekin = 1.20285318014156 | erot = 1.62119095712991 | epot = -11.9573932518439 | etot = -9.13334911457242 +733000 ekin = 1.26692596391395 | erot = 1.5997652890977 | epot = -12.0000403677157 | etot = -9.13334911470405 +734000 ekin = 1.3306440641792 | erot = 1.58254289880402 | epot = -12.0465360778929 | etot = -9.13334911490972 +735000 ekin = 1.3901348438841 | erot = 1.57032898633128 | epot = -12.0938129453762 | etot = -9.13334911516082 +736000 ekin = 1.44157509139514 | erot = 1.56317476788492 | epot = -12.1380989747094 | etot = -9.1333491154293 +737000 ekin = 1.48157845589663 | erot = 1.56044545881387 | epot = -12.1753730303891 | etot = -9.13334911567864 +738000 ekin = 1.50757504378022 | erot = 1.56100911666954 | epot = -12.2019332763196 | etot = -9.13334911586983 +739000 ekin = 1.51813561812344 | erot = 1.56352092529404 | epot = -12.2150056593848 | etot = -9.13334911596734 +740000 ekin = 1.51318914849279 | erot = 1.56675183784976 | epot = -12.2132901022895 | etot = -9.13334911594693 +741000 ekin = 1.494088658301 | erot = 1.56989906103947 | epot = -12.1973368351411 | etot = -9.13334911580064 +742000 ekin = 1.46350061535639 | erot = 1.57280025700594 | epot = -12.1696499879049 | etot = -9.13334911554256 +743000 ekin = 1.42512524133893 | erot = 1.57593310600626 | epot = -12.1344074625137 | etot = -9.13334911516847 +744000 ekin = 1.38338487585334 | erot = 1.5805436127817 | epot = -12.0972776034334 | etot = -9.1333491147984 +745000 ekin = 1.34281951274038 | erot = 1.58823582840455 | epot = -12.0644044556013 | etot = -9.13334911445635 +746000 ekin = 1.30747334765451 | erot = 1.60047096980636 | epot = -12.0412934316595 | etot = -9.13334911419865 +747000 ekin = 1.28046646005545 | erot = 1.61821768665577 | epot = -12.0320332608048 | etot = -9.13334911409364 +748000 ekin = 1.2636795592375 | erot = 1.64132893143221 | epot = -12.0383576048404 | etot = -9.13334911417067 +749000 ekin = 1.2574293442015 | erot = 1.66831440024257 | epot = -12.0590928588826 | etot = -9.1333491144385 +750000 ekin = 1.26047795507978 | erot = 1.69628448614573 | epot = -12.090111556077 | etot = -9.13334911485146 +751000 ekin = 1.27026186447295 | erot = 1.72133386885839 | epot = -12.1249448486719 | etot = -9.13334911534054 +752000 ekin = 1.28339547086523 | erot = 1.73919075505692 | epot = -12.1559353417316 | etot = -9.13334911580946 +753000 ekin = 1.29635957466786 | erot = 1.74596876191851 | epot = -12.1756774528061 | etot = -9.13334911621977 +754000 ekin = 1.30599158741058 | erot = 1.73885024063263 | epot = -12.1781909444319 | etot = -9.13334911638871 +755000 ekin = 1.31024888116237 | erot = 1.71683511468117 | epot = -12.1604331121855 | etot = -9.13334911634191 +756000 ekin = 1.30846938321599 | erot = 1.68097972249568 | epot = -12.122798221804 | etot = -9.13334911609235 +757000 ekin = 1.30124985041447 | erot = 1.63419006476499 | epot = -12.0687890308692 | etot = -9.1333491156897 +758000 ekin = 1.29019641090577 | erot = 1.58073563388991 | epot = -12.0042811600005 | etot = -9.13334911520485 +759000 ekin = 1.27761222227675 | erot = 1.52554636406469 | epot = -11.9365077010407 | etot = -9.13334911469927 +760000 ekin = 1.26609069506809 | erot = 1.47348693038545 | epot = -11.8729267397129 | etot = -9.1333491142594 +761000 ekin = 1.25808964011679 | erot = 1.4286955046248 | epot = -11.8201342586658 | etot = -9.13334911392424 +762000 ekin = 1.25572222200592 | erot = 1.39407442311272 | epot = -11.783145758868 | etot = -9.13334911374938 +763000 ekin = 1.26054534569765 | erot = 1.37090045944091 | epot = -11.7647949188348 | etot = -9.13334911369624 +764000 ekin = 1.27353435439959 | erot = 1.35887199086233 | epot = -11.7657554590542 | etot = -9.13334911379228 +765000 ekin = 1.29496682599886 | erot = 1.35616457698051 | epot = -11.7844805169728 | etot = -9.13334911399346 +766000 ekin = 1.32454629042167 | erot = 1.35977679502717 | epot = -11.8176721997125 | etot = -9.1333491142637 +767000 ekin = 1.36163954271813 | erot = 1.36618632223691 | epot = -11.8611749795106 | etot = -9.13334911455553 +768000 ekin = 1.40531019892548 | erot = 1.37181010083209 | epot = -11.9104694145872 | etot = -9.13334911482959 +769000 ekin = 1.45446512869009 | erot = 1.37353498051008 | epot = -11.9613492242412 | etot = -9.133349115041 +770000 ekin = 1.50793050152268 | erot = 1.36921125649596 | epot = -12.0104908732554 | etot = -9.13334911523675 +771000 ekin = 1.56389616693286 | erot = 1.35775090660939 | epot = -12.0549961888008 | etot = -9.13334911525855 +772000 ekin = 1.62113703504456 | erot = 1.33970323504921 | epot = -12.0941893852832 | etot = -9.1333491151894 +773000 ekin = 1.67872851569461 | erot = 1.31702982988939 | epot = -12.1291074606468 | etot = -9.13334911506284 +774000 ekin = 1.73569257108714 | erot = 1.29264163250421 | epot = -12.1616833185143 | etot = -9.13334911492296 +775000 ekin = 1.79085656133396 | erot = 1.26988000052048 | epot = -12.1940856766665 | etot = -9.13334911481206 +776000 ekin = 1.84276100467974 | erot = 1.25197534038132 | epot = -12.2280854598203 | etot = -9.13334911475925 +777000 ekin = 1.88967118603443 | erot = 1.24159765891606 | epot = -12.2646179597232 | etot = -9.13334911477269 +778000 ekin = 1.92971622260319 | erot = 1.2405758321466 | epot = -12.3036411695912 | etot = -9.13334911484138 +779000 ekin = 1.96113164254476 | erot = 1.24980912493539 | epot = -12.3442898824213 | etot = -9.13334911494117 +780000 ekin = 1.98254203385816 | erot = 1.26932045667053 | epot = -12.385211605573 | etot = -9.13334911504432 +781000 ekin = 1.99321406405247 | erot = 1.29840823518634 | epot = -12.424971414369 | etot = -9.13334911513024 +782000 ekin = 1.99321095940316 | erot = 1.33580885492091 | epot = -12.4623689295127 | etot = -9.13334911518861 +783000 ekin = 1.98342491293014 | erot = 1.37983642298321 | epot = -12.4966104511316 | etot = -9.13334911521824 +784000 ekin = 1.96551238429564 | erot = 1.42849371621145 | epot = -12.5273552156776 | etot = -9.13334911517052 +785000 ekin = 1.94195910111626 | erot = 1.47961348821668 | epot = -12.5549217044948 | etot = -9.13334911516186 +786000 ekin = 1.91549982325751 | erot = 1.53087711626559 | epot = -12.5797260546598 | etot = -9.13334911513665 +787000 ekin = 1.8890291593285 | erot = 1.5799756597558 | epot = -12.6023539341779 | etot = -9.13334911509364 +788000 ekin = 1.86553746553843 | erot = 1.624786460251 | epot = -12.6236730408275 | etot = -9.13334911503805 +789000 ekin = 1.84793067284063 | erot = 1.6635057242642 | epot = -12.6447855120696 | etot = -9.13334911496478 +790000 ekin = 1.83884831412084 | erot = 1.6947732587169 | epot = -12.6669706877328 | etot = -9.13334911489506 +791000 ekin = 1.84038435201475 | erot = 1.71768127848555 | epot = -12.6914147453562 | etot = -9.13334911485594 +792000 ekin = 1.85374621231288 | erot = 1.73169683790445 | epot = -12.7187921650957 | etot = -9.13334911487841 +793000 ekin = 1.87892178729818 | erot = 1.73653576924259 | epot = -12.7488066715272 | etot = -9.13334911498642 +794000 ekin = 1.91440510045617 | erot = 1.73204169928025 | epot = -12.7797959149158 | etot = -9.1333491151794 +795000 ekin = 1.9572669787266 | erot = 1.71818976217474 | epot = -12.8088058563225 | etot = -9.13334911542115 +796000 ekin = 2.00360851779916 | erot = 1.69525335459208 | epot = -12.8322109880396 | etot = -9.13334911564835 +797000 ekin = 2.04914358120658 | erot = 1.66405946741855 | epot = -12.8465521644156 | etot = -9.13334911579048 +798000 ekin = 2.08995546227692 | erot = 1.6262374595251 | epot = -12.8495420376053 | etot = -9.13334911580325 +799000 ekin = 2.12309292251422 | erot = 1.58427028116194 | epot = -12.8407123193635 | etot = -9.13334911568735 +800000 ekin = 2.14682990847686 | erot = 1.54126138559232 | epot = -12.8214404095517 | etot = -9.13334911548252 +801000 ekin = 2.16058282772883 | erot = 1.50048202046929 | epot = -12.7944139634446 | etot = -9.13334911524647 +802000 ekin = 2.16461511109508 | erot = 1.4648661550268 | epot = -12.7628303811528 | etot = -9.13334911503096 +803000 ekin = 2.15969104316568 | erot = 1.43661335441871 | epot = -12.7296535124535 | etot = -9.13334911486915 +804000 ekin = 2.14679128687981 | erot = 1.41698988507951 | epot = -12.6971302867191 | etot = -9.1333491147598 +805000 ekin = 2.12692065944037 | erot = 1.40638520514516 | epot = -12.6666549793105 | etot = -9.13334911472493 +806000 ekin = 2.10099028263577 | erot = 1.40422932574766 | epot = -12.6385687231448 | etot = -9.13334911476135 +807000 ekin = 2.06982763841923 | erot = 1.40909451158422 | epot = -12.6122712648422 | etot = -9.13334911483878 +808000 ekin = 2.03419092297893 | erot = 1.41919422166591 | epot = -12.5867342595742 | etot = -9.13334911492934 +809000 ekin = 1.99478586656104 | erot = 1.43238858340905 | epot = -12.5605235650235 | etot = -9.1333491150534 +810000 ekin = 1.95230744546777 | erot = 1.44625258192922 | epot = -12.5319091425729 | etot = -9.1333491151759 +811000 ekin = 1.90747094188883 | erot = 1.45847148723609 | epot = -12.4992915444085 | etot = -9.13334911528359 +812000 ekin = 1.86102893102719 | erot = 1.46703963548782 | epot = -12.4614176818789 | etot = -9.13334911536387 +813000 ekin = 1.81416432243589 | erot = 1.4704986890784 | epot = -12.4180121266511 | etot = -9.13334911513678 +814000 ekin = 1.76902926167611 | erot = 1.46826739311543 | epot = -12.3706457700776 | etot = -9.13334911528603 +815000 ekin = 1.71533069952235 | erot = 1.45797598424652 | epot = -12.3066557947939 | etot = -9.13334911102499 +816000 ekin = 1.68468183702939 | erot = 1.43935942019659 | epot = -12.2573903676342 | etot = -9.13334911040824 +817000 ekin = 1.67569540451429 | erot = 1.4202275919336 | epot = -12.2292721045971 | etot = -9.13334910814921 +818000 ekin = 1.65431804078162 | erot = 1.40071144600318 | epot = -12.1883785945462 | etot = -9.13334910776142 +819000 ekin = 1.63740188371065 | erot = 1.38256931717011 | epot = -12.153320308267 | etot = -9.13334910738622 +820000 ekin = 1.62512170450081 | erot = 1.36928168853139 | epot = -12.1277525000567 | etot = -9.1333491070245 +821000 ekin = 1.61915909097092 | erot = 1.36404110716092 | epot = -12.11654930484 | etot = -9.13334910670812 +822000 ekin = 1.62172343975808 | erot = 1.36925913747897 | epot = -12.1243316837552 | etot = -9.1333491065182 +823000 ekin = 1.63427494812446 | erot = 1.38616632190815 | epot = -12.1537903765421 | etot = -9.13334910650952 +824000 ekin = 1.65698382617878 | erot = 1.41459711185232 | epot = -12.2049300447245 | etot = -9.1333491066934 +825000 ekin = 1.68854753273546 | erot = 1.45301631841537 | epot = -12.2749129581896 | etot = -9.13334910703881 +826000 ekin = 1.72638863496051 | erot = 1.49875661579281 | epot = -12.3584943582419 | etot = -9.13334910748853 +827000 ekin = 1.76710423380876 | erot = 1.54839439233899 | epot = -12.4488477341244 | etot = -9.13334910797666 +828000 ekin = 1.80698482334325 | erot = 1.59818184901007 | epot = -12.5385157807984 | etot = -9.13334910844504 +829000 ekin = 1.84246939970613 | erot = 1.64447465717755 | epot = -12.6202931657296 | etot = -9.13334910884588 +830000 ekin = 1.87048980344135 | erot = 1.68412933438833 | epot = -12.6879682469707 | etot = -9.133349109141 +831000 ekin = 1.88871335828747 | erot = 1.7148664541795 | epot = -12.7369289217676 | etot = -9.13334910930059 +832000 ekin = 1.89569916792697 | erot = 1.73558694751866 | epot = -12.764635224751 | etot = -9.13334910930536 +833000 ekin = 1.89096344936422 | erot = 1.74659447551969 | epot = -12.7709070340386 | etot = -9.13334910915468 +834000 ekin = 1.87493429545542 | erot = 1.74964392180539 | epot = -12.7579273261507 | etot = -9.13334910888991 +835000 ekin = 1.84878280514662 | erot = 1.74762027308213 | epot = -12.7297521867536 | etot = -9.13334910852485 +836000 ekin = 1.81414476909893 | erot = 1.74421722088884 | epot = -12.6917110981285 | etot = -9.13334910814076 +837000 ekin = 1.7727787546756 | erot = 1.74335285139652 | epot = -12.6494807138765 | etot = -9.1333491078044 +838000 ekin = 1.72624445531611 | erot = 1.74841404792743 | epot = -12.6080076108106 | etot = -9.1333491075671 +839000 ekin = 1.67568816110943 | erot = 1.76165550554581 | epot = -12.570692774111 | etot = -9.1333491074558 +840000 ekin = 1.62179135099532 | erot = 1.78387657045993 | epot = -12.539017028912 | etot = -9.13334910745679 +841000 ekin = 1.56488441151317 | erot = 1.8145657394287 | epot = -12.5127992584805 | etot = -9.13334910753866 +842000 ekin = 1.50517399563021 | erot = 1.85205645864973 | epot = -12.4905795619779 | etot = -9.133349107698 +843000 ekin = 1.44300548283947 | erot = 1.89358112522319 | epot = -12.4699357158698 | etot = -9.13334910780714 +844000 ekin = 1.3790662063083 | erot = 1.93639685186287 | epot = -12.4488121660428 | etot = -9.13334910787166 +845000 ekin = 1.31446352833072 | erot = 1.97812996436346 | epot = -12.4259426005661 | etot = -9.13334910787188 +846000 ekin = 1.25068692329101 | erot = 2.01700234953533 | epot = -12.4010383806301 | etot = -9.13334910780379 +847000 ekin = 1.18947724707585 | erot = 2.05204320491572 | epot = -12.3748695596675 | etot = -9.1333491076759 +848000 ekin = 1.13265732504311 | erot = 2.08314733277938 | epot = -12.3491537653274 | etot = -9.13334910750494 +849000 ekin = 1.08197657769554 | erot = 2.11099249694411 | epot = -12.3263181819498 | etot = -9.13334910731013 +850000 ekin = 1.03899924537585 | erot = 2.13684654284267 | epot = -12.3091948953317 | etot = -9.13334910711322 +851000 ekin = 1.00503792489241 | erot = 2.1623061869887 | epot = -12.3006932188161 | etot = -9.13334910693494 +852000 ekin = 0.981116857867558 | erot = 2.18901371773059 | epot = -12.3034796823913 | etot = -9.13334910679312 +853000 ekin = 0.967947652219077 | erot = 2.21839549971936 | epot = -12.319692258642 | etot = -9.13334910670357 +854000 ekin = 0.965908910684845 | erot = 2.25145766400305 | epot = -12.3507156813619 | etot = -9.13334910667397 +855000 ekin = 0.975031148289229 | erot = 2.28866143867603 | epot = -12.3970416936717 | etot = -9.13334910670648 +856000 ekin = 0.994993726115382 | erot = 2.32988587265752 | epot = -12.4582287055698 | etot = -9.13334910679695 +857000 ekin = 1.02514000045782 | erot = 2.37447147763668 | epot = -12.5329605850303 | etot = -9.13334910693584 +858000 ekin = 1.06451194042942 | erot = 2.4213258126328 | epot = -12.6191868601726 | etot = -9.13334910711038 +859000 ekin = 1.11189872921004 | erot = 2.46906217646423 | epot = -12.7143100129823 | etot = -9.13334910730799 +860000 ekin = 1.16588800432633 | erot = 2.51613734356883 | epot = -12.8153744554142 | etot = -9.13334910751906 +861000 ekin = 1.22490604809684 | erot = 2.56095681692958 | epot = -12.9192119727658 | etot = -9.13334910773933 +862000 ekin = 1.28723632580519 | erot = 2.60192847235763 | epot = -13.0225139061331 | etot = -9.1333491079703 +863000 ekin = 1.35101431938172 | erot = 2.63746581474587 | epot = -13.1218292423438 | etot = -9.13334910821618 +864000 ekin = 1.41420820518621 | erot = 2.66596355873972 | epot = -13.213520872406 | etot = -9.1333491084801 +865000 ekin = 1.474605629288 | erot = 2.68578195463931 | epot = -13.2937366926875 | etot = -9.13334910876019 +866000 ekin = 1.52983303720862 | erot = 2.69527584727287 | epot = -13.3584579935269 | etot = -9.13334910904543 +867000 ekin = 1.57743376517003 | erot = 2.69288933096463 | epot = -13.4036722054498 | etot = -9.13334910931511 +868000 ekin = 1.61502389037619 | erot = 2.67731200501023 | epot = -13.4256850049263 | etot = -9.13334910953988 +869000 ekin = 1.64053051308626 | erot = 2.64766625528208 | epot = -13.4215458780546 | etot = -9.1333491096863 +870000 ekin = 1.65249590025612 | erot = 2.60367561916686 | epot = -13.3895206291465 | etot = -9.13334910972348 +871000 ekin = 1.65040511754571 | erot = 2.54576053414804 | epot = -13.3295147613243 | etot = -9.13334910963058 +872000 ekin = 1.63497077371797 | erot = 2.47502461263687 | epot = -13.2433444957577 | etot = -9.13334910940288 +873000 ekin = 1.60829551087388 | erot = 2.39312864671266 | epot = -13.1347732666412 | etot = -9.13334910905463 +874000 ekin = 1.57383856498918 | erot = 2.30208675136389 | epot = -13.009274424972 | etot = -9.13334910861897 +875000 ekin = 1.53613967513714 | erot = 2.20404109164996 | epot = -12.8735298749316 | etot = -9.13334910814452 +876000 ekin = 1.50030007472729 | erot = 2.10106901468676 | epot = -12.7347181971028 | etot = -9.13334910768871 +877000 ekin = 1.47128183651296 | erot = 1.99505592487128 | epot = -12.5996868686922 | etot = -9.13334910730796 +878000 ekin = 1.45315269236055 | erot = 1.88764504253869 | epot = -12.4741468419449 | etot = -9.13334910704562 +879000 ekin = 1.44845009593538 | erot = 1.78026193724959 | epot = -12.3620611401048 | etot = -9.13334910691979 +880000 ekin = 1.45783397195063 | erot = 1.67420503622105 | epot = -12.2653881150899 | etot = -9.13334910691825 +881000 ekin = 1.48012455417224 | erot = 1.57078382964539 | epot = -12.1842574908196 | etot = -9.13334910700192 +882000 ekin = 1.5127001573733 | erot = 1.47147015192622 | epot = -12.1175194164183 | etot = -9.13334910711883 +883000 ekin = 1.55211568291855 | erot = 1.37801244883281 | epot = -12.0634772389729 | etot = -9.13334910722158 +884000 ekin = 1.59475301549602 | erot = 1.29246300163248 | epot = -12.0205651244085 | etot = -9.13334910727997 +885000 ekin = 1.63734681491989 | erot = 1.21709221485478 | epot = -11.9877881370596 | etot = -9.13334910728496 +886000 ekin = 1.6773121129974 | erot = 1.15420415260773 | epot = -11.9648653728496 | etot = -9.1333491072445 +887000 ekin = 1.71288068344983 | erot = 1.1059016506412 | epot = -11.9521314412663 | etot = -9.13334910717523 +888000 ekin = 1.74309500656233 | erot = 1.07385834531352 | epot = -11.9503024589725 | etot = -9.13334910709663 +889000 ekin = 1.7677096909044 | erot = 1.05913784424729 | epot = -11.9601966421798 | etot = -9.13334910702809 +890000 ekin = 1.78703240995309 | erot = 1.06207375035544 | epot = -11.9824552672965 | etot = -9.13334910698797 +891000 ekin = 1.80172329223837 | erot = 1.08220747466607 | epot = -12.0172798738974 | etot = -9.133349106993 +892000 ekin = 1.81257293681694 | erot = 1.11828058018496 | epot = -12.0642026240581 | etot = -9.13334910705617 +893000 ekin = 1.82028982710525 | erot = 1.16828769625244 | epot = -12.1219266305388 | etot = -9.13334910718111 +894000 ekin = 1.82533649727321 | erot = 1.22960280171717 | epot = -12.1882884063516 | etot = -9.13334910736122 +895000 ekin = 1.82785071658659 | erot = 1.2991877547125 | epot = -12.2603875788756 | etot = -9.13334910757654 +896000 ekin = 1.82766966747087 | erot = 1.373875833364 | epot = -12.3348946086321 | etot = -9.13334910779723 +897000 ekin = 1.8244460380743 | erot = 1.45069893544176 | epot = -12.4084940815062 | etot = -9.13334910799018 +898000 ekin = 1.81781661005142 | erot = 1.52720356356303 | epot = -12.4783692817419 | etot = -9.13334910812749 +899000 ekin = 1.80756915108884 | erot = 1.60168843028469 | epot = -12.5426066895668 | etot = -9.13334910819328 +900000 ekin = 1.79375843955228 | erot = 1.67330364931061 | epot = -12.600411197052 | etot = -9.13334910818907 +901000 ekin = 1.7767431847529 | erot = 1.74197941465417 | epot = -12.6520717075394 | etot = -9.1333491081323 +902000 ekin = 1.75714245727952 | erot = 1.80819394408218 | epot = -12.6986855094136 | etot = -9.13334910805189 +903000 ekin = 1.73573344440651 | erot = 1.8726332599149 | epot = -12.7417158123012 | etot = -9.13334910797977 +904000 ekin = 1.71332625907696 | erot = 1.93582474193256 | epot = -12.7825001089525 | etot = -9.13334910794303 +905000 ekin = 1.69065428569544 | erot = 1.99783248440657 | epot = -12.8218358780583 | etot = -9.13334910795628 +906000 ekin = 1.66831072855338 | erot = 2.05808381418786 | epot = -12.8597436507616 | etot = -9.13334910802032 +907000 ekin = 1.64674588303224 | erot = 2.11535919822829 | epot = -12.895454189381 | etot = -9.1333491081205 +908000 ekin = 1.62631907113484 | erot = 2.16793324011555 | epot = -12.9276014194855 | etot = -9.13334910823515 +909000 ekin = 1.60738004100026 | erot = 2.21381581982329 | epot = -12.9545449691648 | etot = -9.13334910834128 +910000 ekin = 1.59034402491222 | erot = 2.25102295600224 | epot = -12.9747160893366 | etot = -9.1333491084221 +911000 ekin = 1.57572782710918 | erot = 2.277814880823 | epot = -12.9868918164009 | etot = -9.13334910846875 +912000 ekin = 1.56413054683344 | erot = 2.29287003003948 | epot = -12.9903496853528 | etot = -9.1333491084799 +913000 ekin = 1.55616398737713 | erot = 2.29539983334109 | epot = -12.9849129291763 | etot = -9.1333491084581 +914000 ekin = 1.55235379274339 | erot = 2.28522760386805 | epot = -12.9709305050182 | etot = -9.13334910840677 +915000 ekin = 1.55303636075823 | erot = 2.26284508696911 | epot = -12.949230556057 | etot = -9.13334910832969 +916000 ekin = 1.5582700337317 | erot = 2.22943339360568 | epot = -12.9210525355706 | etot = -9.13334910823322 +917000 ekin = 1.56776924055646 | erot = 2.18681551598596 | epot = -12.8879338646704 | etot = -9.13334910812794 +918000 ekin = 1.58086450735377 | erot = 2.13731406706591 | epot = -12.8515276824491 | etot = -9.13334910802945 +919000 ekin = 1.59649190921214 | erot = 2.08351907894052 | epot = -12.8133600961064 | etot = -9.13334910795375 +920000 ekin = 1.61321892883211 | erot = 2.02800735916828 | epot = -12.7745753959137 | etot = -9.13334910791327 +921000 ekin = 1.62931395437318 | erot = 1.97307497751045 | epot = -12.7357380397974 | etot = -9.13334910791372 +922000 ekin = 1.64286104746273 | erot = 1.92053870341358 | epot = -12.6967488588275 | etot = -9.13334910795121 +923000 ekin = 1.65191234390639 | erot = 1.87163759208555 | epot = -12.6568990440064 | etot = -9.13334910801449 +924000 ekin = 1.65466206200986 | erot = 1.82703710613807 | epot = -12.6150482762349 | etot = -9.13334910808699 +925000 ekin = 1.64962158355783 | erot = 1.78691680128999 | epot = -12.5698874929983 | etot = -9.13334910815045 +926000 ekin = 1.63577435705576 | erot = 1.75111283231246 | epot = -12.5202362975557 | etot = -9.13334910818743 +927000 ekin = 1.61269412580611 | erot = 1.71928618608352 | epot = -12.4653294200734 | etot = -9.13334910818379 +928000 ekin = 1.58061327338008 | erot = 1.6910938751334 | epot = -12.4050562566434 | etot = -9.1333491081299 +929000 ekin = 1.54043465718159 | erot = 1.66634444993994 | epot = -12.3401282151427 | etot = -9.13334910802119 +930000 ekin = 1.49368612296493 | erot = 1.64511875929571 | epot = -12.2721539901209 | etot = -9.13334910786024 +931000 ekin = 1.44242020035224 | erot = 1.62783092394303 | epot = -12.2036002319534 | etot = -9.13334910765818 +932000 ekin = 1.38906420477439 | erot = 1.61520048768146 | epot = -12.1376137998919 | etot = -9.13334910743607 +933000 ekin = 1.33622958395717 | erot = 1.6081156841027 | epot = -12.0776943752833 | etot = -9.1333491072234 +934000 ekin = 1.2864948698263 | erot = 1.60739378972857 | epot = -12.0272377666101 | etot = -9.13334910705527 +935000 ekin = 1.24218246525151 | erot = 1.61347919083391 | epot = -11.9890107630505 | etot = -9.1333491069651 +936000 ekin = 1.20515312897653 | erot = 1.62614770365951 | epot = -11.964649939614 | etot = -9.13334910697793 +937000 ekin = 1.17664231216556 | erot = 1.64429583354665 | epot = -11.9542872528177 | etot = -9.13334910710546 +938000 ekin = 1.15716006420695 | erot = 1.66588444175091 | epot = -11.9563936132983 | etot = -9.13334910734043 +939000 ekin = 1.14647171711249 | erot = 1.68810326831496 | epot = -11.9679240930752 | etot = -9.13334910764771 +940000 ekin = 1.14367004081528 | erot = 1.70771457433425 | epot = -11.9847337231466 | etot = -9.13334910799707 +941000 ekin = 1.14733884563713 | erot = 1.72149292699604 | epot = -12.0021808809557 | etot = -9.13334910832257 +942000 ekin = 1.15580134680936 | erot = 1.7268730043979 | epot = -12.0160234597704 | etot = -9.1333491085631 +943000 ekin = 1.16743729513902 | erot = 1.72249936624965 | epot = -12.0232857700545 | etot = -9.13334910866583 +944000 ekin = 1.18103106475074 | erot = 1.70858712463335 | epot = -12.0229672979861 | etot = -9.13334910860203 +945000 ekin = 1.19606804454282 | erot = 1.68696892706269 | epot = -12.0163860799892 | etot = -9.13334910838369 +946000 ekin = 1.21284058109939 | erot = 1.6607587024864 | epot = -12.0069483916586 | etot = -9.13334910807286 +947000 ekin = 1.23222210572639 | erot = 1.63367011138998 | epot = -11.9992413248881 | etot = -9.1333491077717 +948000 ekin = 1.25509690715378 | erot = 1.60916358071506 | epot = -11.997609595456 | etot = -9.13334910758714 +949000 ekin = 1.28167104220527 | erot = 1.58969080393641 | epot = -12.0047109537222 | etot = -9.13334910758053 +950000 ekin = 1.31105510037785 | erot = 1.57628415674534 | epot = -12.0206883648616 | etot = -9.13334910773845 +951000 ekin = 1.34140314928201 | erot = 1.56859135849962 | epot = -12.043343615765 | etot = -9.13334910798332 +952000 ekin = 1.37054117668376 | erot = 1.56526000759508 | epot = -12.0691502925007 | etot = -9.13334910822188 +953000 ekin = 1.39670348101113 | erot = 1.56444621742767 | epot = -12.0944988068314 | etot = -9.13334910839263 +954000 ekin = 1.4189752923736 | erot = 1.56423287015354 | epot = -12.1165572710098 | etot = -9.13334910848266 +955000 ekin = 1.43729048069879 | erot = 1.56287479953591 | epot = -12.1335143887467 | etot = -9.13334910851205 +956000 ekin = 1.4521106633202 | erot = 1.55892938548409 | epot = -12.1443891573107 | etot = -9.13334910850645 +957000 ekin = 1.46402190622609 | erot = 1.55132217596935 | epot = -12.1486931906794 | etot = -9.13334910848397 +958000 ekin = 1.47342593725099 | erot = 1.53954965712517 | epot = -12.1463247028127 | etot = -9.13334910843657 +959000 ekin = 1.48038578494467 | erot = 1.52394133602027 | epot = -12.1376762293246 | etot = -9.13334910835967 +960000 ekin = 1.48460604033713 | erot = 1.50575363437733 | epot = -12.1237087829604 | etot = -9.13334910824597 +961000 ekin = 1.48549975935824 | erot = 1.48721075412757 | epot = -12.106059621579 | etot = -9.13334910809315 +962000 ekin = 1.48229853496176 | erot = 1.47141202583608 | epot = -12.087059668705 | etot = -9.1333491079072 +963000 ekin = 1.47417603271992 | erot = 1.46210240867559 | epot = -12.0696275490978 | etot = -9.13334910770234 +964000 ekin = 1.46036644524951 | erot = 1.46332191689092 | epot = -12.0570374696377 | etot = -9.13334910749723 +965000 ekin = 1.44026662181988 | erot = 1.47896324786461 | epot = -12.0525789770028 | etot = -9.13334910731835 +966000 ekin = 1.41351583400694 | erot = 1.51227943251762 | epot = -12.059144373716 | etot = -9.13334910719145 +967000 ekin = 1.38005134112423 | erot = 1.56539665062614 | epot = -12.0787970988913 | etot = -9.13334910714088 +968000 ekin = 1.34025482724925 | erot = 1.63885686277268 | epot = -12.112460797199 | etot = -9.13334910717708 +969000 ekin = 1.29476921982041 | erot = 1.73132793710645 | epot = -12.1594462642505 | etot = -9.13334910732368 +970000 ekin = 1.2444200539345 | erot = 1.83972520712468 | epot = -12.2174943685998 | etot = -9.13334910754062 +971000 ekin = 1.19046696427998 | erot = 1.95943091409337 | epot = -12.2832469861702 | etot = -9.13334910779685 +972000 ekin = 1.13463097114403 | erot = 2.08475088502484 | epot = -12.352730964219 | etot = -9.13334910805015 +973000 ekin = 1.07911059568601 | erot = 2.20953944501925 | epot = -12.4219991489639 | etot = -9.13334910825864 +974000 ekin = 1.02657367042271 | erot = 2.32774347840179 | epot = -12.4876662572494 | etot = -9.13334910842495 +975000 ekin = 0.979977932774985 | erot = 2.43392801404294 | epot = -12.5472550553053 | etot = -9.13334910848734 +976000 ekin = 0.942304887107112 | erot = 2.52399013955702 | epot = -12.5996441351383 | etot = -9.13334910847414 +977000 ekin = 0.916335295713485 | erot = 2.59517570124226 | epot = -12.644860105367 | etot = -9.13334910841129 +978000 ekin = 0.904316422898909 | erot = 2.64601698757917 | epot = -12.6836825188106 | etot = -9.13334910833249 +979000 ekin = 0.907654941515727 | erot = 2.67612704045912 | epot = -12.7171310902444 | etot = -9.1333491082696 +980000 ekin = 0.926700183442384 | erot = 2.6859274466418 | epot = -12.7459767383294 | etot = -9.13334910824517 +981000 ekin = 0.960659745244906 | erot = 2.67638285527738 | epot = -12.7703917087897 | etot = -9.13334910826743 +982000 ekin = 1.00766017971614 | erot = 2.64879736701335 | epot = -12.7898066550607 | etot = -9.13334910833125 +983000 ekin = 1.06493892794418 | erot = 2.60470505316654 | epot = -12.8029930895288 | etot = -9.13334910841807 +984000 ekin = 1.12913508942183 | erot = 2.54586103456153 | epot = -12.8083452324841 | etot = -9.1333491085007 +985000 ekin = 1.19663599745585 | erot = 2.47431116852799 | epot = -12.8042962745337 | etot = -9.13334910854988 +986000 ekin = 1.26393164267519 | erot = 2.39249159639496 | epot = -12.7897723476107 | etot = -9.13334910854057 +987000 ekin = 1.3279291023599 | erot = 2.30329384118472 | epot = -12.7645720520045 | etot = -9.13334910845984 +988000 ekin = 1.38618594051206 | erot = 2.21003704542634 | epot = -12.7295720942485 | etot = -9.13334910831007 +989000 ekin = 1.43703663164584 | erot = 2.11631776637386 | epot = -12.6867035061281 | etot = -9.13334910810837 +990000 ekin = 1.47960743025514 | erot = 2.02574976477812 | epot = -12.6387063029151 | etot = -9.13334910788184 +991000 ekin = 1.513737246519 | erot = 1.94164272478426 | epot = -12.5887290789645 | etot = -9.13334910766121 +992000 ekin = 1.53983818592076 | erot = 1.86668512517543 | epot = -12.5398724185702 | etot = -9.133349107474 +993000 ekin = 1.55873490673373 | erot = 1.80268982006506 | epot = -12.4947738341386 | etot = -9.13334910733986 +994000 ekin = 1.57151651514655 | erot = 1.7504391420723 | epot = -12.4553047644872 | etot = -9.13334910726838 +995000 ekin = 1.57942173435936 | erot = 1.70964079470146 | epot = -12.4224116363212 | etot = -9.1333491072604 +996000 ekin = 1.58376261672678 | erot = 1.67898574513841 | epot = -12.396097469174 | etot = -9.13334910730886 +997000 ekin = 1.58587878575657 | erot = 1.65629050261323 | epot = -12.3755183957718 | etot = -9.13334910740197 +998000 ekin = 1.58710748471771 | erot = 1.63870906511802 | epot = -12.3591656573593 | etot = -9.13334910752362 +999000 ekin = 1.58875603199946 | erot = 1.62299637539018 | epot = -12.3451015150474 | etot = -9.13334910765779 +1000000 ekin = 1.59207001215674 | erot = 1.60581739808023 | epot = -12.3312365180193 | etot = -9.13334910778229 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 9.89878 on 1 procs for 1000000 steps with 10 atoms + +Performance: 87283.501 tau/day, 101022.571 timesteps/s, 1.010 Matom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6716 | 7.6716 | 7.6716 | 0.0 | 77.50 +Bond | 0.40131 | 0.40131 | 0.40131 | 0.0 | 4.05 +Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 0.13 +Comm | 0.26996 | 0.26996 | 0.26996 | 0.0 | 2.73 +Output | 0.11986 | 0.11986 | 0.11986 | 0.0 | 1.21 +Modify | 1.1336 | 1.1336 | 1.1336 | 0.0 | 11.45 +Other | | 0.2899 | | | 2.93 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..38553ab177 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.057621953437 | etot = -9.13334913094248 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 +1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.13334913123309 +2000 ekin = 1.05028450914436 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142917 +3000 ekin = 1.01964458529397 | erot = 3.02592193798631 | epot = -13.1789156547658 | etot = -9.13334913148549 +4000 ekin = 0.989515033089522 | erot = 3.04428486059471 | epot = -13.1671490250723 | etot = -9.13334913138808 +5000 ekin = 0.961283929687805 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.13334913114478 +6000 ekin = 0.936412193404224 | erot = 3.00022299571977 | epot = -13.0699843199583 | etot = -9.13334913083427 +7000 ekin = 0.916233699107934 | erot = 2.94277134440163 | epot = -12.9923541739966 | etot = -9.13334913048703 +8000 ekin = 0.901760662506231 | erot = 2.86671228744168 | epot = -12.9018220800865 | etot = -9.13334913013854 +9000 ekin = 0.893571390067841 | erot = 2.77649686780611 | epot = -12.8034173876806 | etot = -9.13334912980665 +10000 ekin = 0.89180568505681 | erot = 2.6768685500674 | epot = -12.7020233645916 | etot = -9.13334912946735 +11000 ekin = 0.896243557993558 | erot = 2.57266042063126 | epot = -12.6022531078195 | etot = -9.13334912919466 +12000 ekin = 0.906416039154792 | erot = 2.46827537271563 | epot = -12.5080405408348 | etot = -9.13334912896439 +13000 ekin = 0.921704091778471 | erot = 2.3676064547084 | epot = -12.4226596752788 | etot = -9.13334912879193 +14000 ekin = 0.941405275130066 | erot = 2.27374941641182 | epot = -12.3485038202329 | etot = -9.13334912869102 +15000 ekin = 0.964770892951772 | erot = 2.18876720165118 | epot = -12.2868872232636 | etot = -9.13334912866064 +16000 ekin = 0.991029016801091 | erot = 2.11380018376647 | epot = -12.2381783292305 | etot = -9.13334912866296 +17000 ekin = 1.01940907375713 | erot = 2.04893605182118 | epot = -12.2016942543555 | etot = -9.13334912877723 +18000 ekin = 1.04917923728266 | erot = 1.99335017578097 | epot = -12.1758785419805 | etot = -9.13334912891687 +19000 ekin = 1.07969247848164 | erot = 1.94569933362964 | epot = -12.1587409411761 | etot = -9.13334912906482 +20000 ekin = 1.11043268152285 | erot = 1.90411175657075 | epot = -12.1478935672812 | etot = -9.13334912918763 +21000 ekin = 1.14104909735581 | erot = 1.8669588297924 | epot = -12.1413570564147 | etot = -9.13334912926643 +22000 ekin = 1.17136821848097 | erot = 1.83313674901893 | epot = -12.137854096792 | etot = -9.13334912929212 +23000 ekin = 1.2013763409769 | erot = 1.80222523558974 | epot = -12.1369507058332 | etot = -9.13334912926651 +24000 ekin = 1.23117249622896 | erot = 1.77451266102185 | epot = -12.1390342864516 | etot = -9.13334912920075 +25000 ekin = 1.2608952664064 | erot = 1.75088411697588 | epot = -12.1451285124969 | etot = -9.13334912911462 +26000 ekin = 1.29063712254627 | erot = 1.732594283795 | epot = -12.1565805353676 | etot = -9.13334912902628 +27000 ekin = 1.32035987087023 | erot = 1.7211406167117 | epot = -12.174849616541 | etot = -9.13334912895908 +28000 ekin = 1.34980460658792 | erot = 1.71795709927852 | epot = -12.2011108348018 | etot = -9.13334912893533 +29000 ekin = 1.37841624051157 | erot = 1.72414013785738 | epot = -12.2359055073442 | etot = -9.13334912897525 +30000 ekin = 1.40529015727349 | erot = 1.74019656639667 | epot = -12.2788358527639 | etot = -9.13334912909374 +31000 ekin = 1.42915801743393 | erot = 1.7658325233695 | epot = -12.3283396701001 | etot = -9.1333491292967 +32000 ekin = 1.44843712560538 | erot = 1.79982181745342 | epot = -12.3816080726341 | etot = -9.13334912957528 +33000 ekin = 1.46136904668678 | erot = 1.84000474140075 | epot = -12.4347229179886 | etot = -9.13334912990108 +34000 ekin = 1.46625940785513 | erot = 1.88346459856619 | epot = -12.4830731366476 | etot = -9.13334913022629 +35000 ekin = 1.46179739484305 | erot = 1.9268888952494 | epot = -12.5220354205853 | etot = -9.1333491304929 +36000 ekin = 1.44738855724074 | erot = 1.96705754746495 | epot = -12.5477952353505 | etot = -9.1333491306448 +37000 ekin = 1.42340054468546 | erot = 2.00129614949924 | epot = -12.5580458249025 | etot = -9.13334913071781 +38000 ekin = 1.39122781542977 | erot = 2.02761655303762 | epot = -12.5521934990548 | etot = -9.13334913058742 +39000 ekin = 1.35313842096812 | erot = 2.04547852103599 | epot = -12.5319660723437 | etot = -9.13334913033961 +40000 ekin = 1.31193587699358 | erot = 2.05554364627555 | epot = -12.5008286533156 | etot = -9.13334913004651 +41000 ekin = 1.27054093924537 | erot = 2.05894429581367 | epot = -12.4628343648333 | etot = -9.13334912977423 +42000 ekin = 1.23161000992319 | erot = 2.05694893255704 | epot = -12.4219080720069 | etot = -9.13334912952672 +43000 ekin = 1.19723969759484 | erot = 2.05085758075654 | epot = -12.3814464076996 | etot = -9.13334912934826 +44000 ekin = 1.16880185863986 | erot = 2.04172238360624 | epot = -12.3438733714904 | etot = -9.13334912924432 +45000 ekin = 1.14690787175705 | erot = 2.03029950061771 | epot = -12.3105565015799 | etot = -9.13334912920515 +46000 ekin = 1.13147919636034 | erot = 2.01712256175374 | epot = -12.2819508873243 | etot = -9.13334912921019 +47000 ekin = 1.12189300492702 | erot = 2.00264798837259 | epot = -12.2578901225351 | etot = -9.13334912923549 +48000 ekin = 1.11716788112706 | erot = 1.98739120721198 | epot = -12.2379082176347 | etot = -9.13334912929562 +49000 ekin = 1.11615794795226 | erot = 1.97187368108381 | epot = -12.221380758335 | etot = -9.13334912929889 +50000 ekin = 1.11772326336375 | erot = 1.95708534394636 | epot = -12.2081577365827 | etot = -9.13334912927259 +51000 ekin = 1.1208492449785 | erot = 1.94437394210229 | epot = -12.1985723162998 | etot = -9.13334912921904 +52000 ekin = 1.12470549785227 | erot = 1.93529800314884 | epot = -12.1933526301511 | etot = -9.13334912914995 +53000 ekin = 1.12864556674951 | erot = 1.93145365271676 | epot = -12.1934483485499 | etot = -9.13334912908359 +54000 ekin = 1.13216113523062 | erot = 1.93430274875519 | epot = -12.1998130130122 | etot = -9.13334912902642 +55000 ekin = 1.13481106600208 | erot = 1.94490436967254 | epot = -12.2130645647023 | etot = -9.13334912902767 +56000 ekin = 1.1361434353579 | erot = 1.96361884590798 | epot = -12.2331114103532 | etot = -9.13334912908732 +57000 ekin = 1.13563178311256 | erot = 1.99002978527255 | epot = -12.2590106975987 | etot = -9.13334912921356 +58000 ekin = 1.13263976908221 | erot = 2.02286978616504 | epot = -12.2888586846527 | etot = -9.13334912940548 +59000 ekin = 1.1264242611341 | erot = 2.06004413441712 | epot = -12.319817525203 | etot = -9.13334912965174 +60000 ekin = 1.11618536041514 | erot = 2.09876774945547 | epot = -12.3483022398006 | etot = -9.13334912993001 +61000 ekin = 1.1011681041785 | erot = 2.13581434618267 | epot = -12.3703315805685 | etot = -9.13334913020729 +62000 ekin = 1.0808163752179 | erot = 2.16786879318298 | epot = -12.3820342988434 | etot = -9.13334913044257 +63000 ekin = 1.05497014428139 | erot = 2.1919450325443 | epot = -12.3802643074577 | etot = -9.133349130632 +64000 ekin = 1.02408601603151 | erot = 2.20562384873123 | epot = -12.363058995418 | etot = -9.1333491306553 +65000 ekin = 0.989434415807667 | erot = 2.20769180278651 | epot = -12.3304753491252 | etot = -9.13334913053104 +66000 ekin = 0.953195593563851 | erot = 2.19842250482622 | epot = -12.284967228654 | etot = -9.13334913026394 +67000 ekin = 0.918366365968241 | erot = 2.17942400884177 | epot = -12.231139504705 | etot = -9.13334912989501 +68000 ekin = 0.88846781466627 | erot = 2.15321364358197 | epot = -12.1750305877204 | etot = -9.13334912947211 +69000 ekin = 0.867150037001639 | erot = 2.12288633704371 | epot = -12.123385503121 | etot = -9.13334912907568 +70000 ekin = 0.857579951604763 | erot = 2.09151913845149 | epot = -12.0824482188433 | etot = -9.13334912878702 +71000 ekin = 0.86181542526747 | erot = 2.06157004239559 | epot = -12.0567345963622 | etot = -9.13334912869911 +72000 ekin = 0.880191815685442 | erot = 2.0343527543936 | epot = -12.0478936988734 | etot = -9.13334912879437 +73000 ekin = 0.911201453876623 | erot = 2.00982694750396 | epot = -12.0543775304381 | etot = -9.13334912905754 +74000 ekin = 0.951849895585052 | erot = 1.98685418272619 | epot = -12.0720532077347 | etot = -9.13334912942345 +75000 ekin = 0.998151008641142 | erot = 1.96362530027596 | epot = -12.0951254387265 | etot = -9.13334912980944 +76000 ekin = 1.04581734271581 | erot = 1.93821700241347 | epot = -12.1173834752671 | etot = -9.13334913013781 +77000 ekin = 1.09091996835692 | erot = 1.90910715282276 | epot = -12.1333762515352 | etot = -9.13334913035557 +78000 ekin = 1.13037631927904 | erot = 1.87551578135374 | epot = -12.139241231075 | etot = -9.13334913044224 +79000 ekin = 1.1621958859777 | erot = 1.83750580183249 | epot = -12.1330508182183 | etot = -9.13334913040809 +80000 ekin = 1.18548972632215 | erot = 1.79585942669976 | epot = -12.1146982833062 | etot = -9.13334913028424 +81000 ekin = 1.20030605718936 | erot = 1.75181365939736 | epot = -12.0854688466955 | etot = -9.1333491301088 +82000 ekin = 1.20737786492176 | erot = 1.70676694760209 | epot = -12.0474939424388 | etot = -9.13334912991494 +83000 ekin = 1.20786051402051 | erot = 1.66205278152621 | epot = -12.0032624252715 | etot = -9.1333491297248 +84000 ekin = 1.20310991572454 | erot = 1.6188291324731 | epot = -11.9552881777459 | etot = -9.13334912954824 +85000 ekin = 1.19452073297143 | erot = 1.57808043002408 | epot = -11.9059502923817 | etot = -9.13334912938621 +86000 ekin = 1.18342100682536 | erot = 1.54069268896226 | epot = -11.8574628250233 | etot = -9.1333491292357 +87000 ekin = 1.17100858957323 | erot = 1.50755090689507 | epot = -11.8119086255615 | etot = -9.13334912909325 +88000 ekin = 1.15831377551661 | erot = 1.47961680456709 | epot = -11.7712797090415 | etot = -9.13334912895782 +89000 ekin = 1.1461768281738 | erot = 1.4579637812888 | epot = -11.7374897382936 | etot = -9.13334912883096 +90000 ekin = 1.13523447969402 | erot = 1.44376438030013 | epot = -11.7123479887107 | etot = -9.13334912871654 +91000 ekin = 1.12591345720532 | erot = 1.43823772500936 | epot = -11.6975003108345 | etot = -9.13334912861983 +92000 ekin = 1.11843099489269 | erot = 1.44256930748506 | epot = -11.6943494309244 | etot = -9.1333491285466 +93000 ekin = 1.112803296348 | erot = 1.45781524814474 | epot = -11.7039676729951 | etot = -9.13334912850232 +94000 ekin = 1.10886209127324 | erot = 1.48480045701866 | epot = -11.7270116767841 | etot = -9.13334912849224 +95000 ekin = 1.10627886010325 | erot = 1.52396220647535 | epot = -11.7635901951105 | etot = -9.13334912853194 +96000 ekin = 1.10459509814408 | erot = 1.57519859223418 | epot = -11.8131428189843 | etot = -9.13334912860609 +97000 ekin = 1.1032594376989 | erot = 1.63800664193795 | epot = -11.8746152083616 | etot = -9.13334912872477 +98000 ekin = 1.10166959581631 | erot = 1.71130689804966 | epot = -11.9463256227538 | etot = -9.1333491288878 +99000 ekin = 1.0992184938515 | erot = 1.79339905630356 | epot = -12.025966679247 | etot = -9.13334912909191 +100000 ekin = 1.09534596880096 | erot = 1.88196872528567 | epot = -12.110663823416 | etot = -9.13334912932934 +101000 ekin = 1.08959720755109 | erot = 1.97415616931449 | epot = -12.1971025064518 | etot = -9.13334912958625 +102000 ekin = 1.08168751154809 | erot = 2.06670282185173 | epot = -12.2817394632424 | etot = -9.13334912984258 +103000 ekin = 1.07156932342309 | erot = 2.15618192508059 | epot = -12.3611003785771 | etot = -9.1333491300734 +104000 ekin = 1.0594923799607 | erot = 2.23930158373565 | epot = -12.4321430939483 | etot = -9.13334913025199 +105000 ekin = 1.04604342224879 | erot = 2.31323902285846 | epot = -12.492631575493 | etot = -9.13334913038572 +106000 ekin = 1.03224316318565 | erot = 2.37579242095985 | epot = -12.5413847145642 | etot = -9.13334913041871 +107000 ekin = 1.01951120148941 | erot = 2.42585603740569 | epot = -12.5787163692802 | etot = -9.13334913038506 +108000 ekin = 1.00875017477221 | erot = 2.46348952984496 | epot = -12.6055888348734 | etot = -9.13334913025625 +109000 ekin = 1.00109573552412 | erot = 2.48980806114974 | epot = -12.6242529267278 | etot = -9.13334913005397 +110000 ekin = 0.997931591358304 | erot = 2.50673918610807 | epot = -12.6380199072775 | etot = -9.13334912981118 +111000 ekin = 1.00076792351343 | erot = 2.5166591537305 | epot = -12.6507762068076 | etot = -9.13334912956365 +112000 ekin = 1.01109610479951 | erot = 2.52200701599662 | epot = -12.6664522501391 | etot = -9.133349129343 +113000 ekin = 1.0301901681791 | erot = 2.52496101252893 | epot = -12.6885003099863 | etot = -9.13334912927822 +114000 ekin = 1.05821017520655 | erot = 2.52722573627522 | epot = -12.7187850407016 | etot = -9.13334912921986 +115000 ekin = 1.09472530400172 | erot = 2.5300393044883 | epot = -12.7581137377193 | etot = -9.13334912922923 +116000 ekin = 1.13884650903364 | erot = 2.53414832430445 | epot = -12.8063439626438 | etot = -9.13334912930572 +117000 ekin = 1.18909444999517 | erot = 2.53980839277126 | epot = -12.8622519722148 | etot = -9.1333491294484 +118000 ekin = 1.24341490970508 | erot = 2.54678348242624 | epot = -12.9235475217867 | etot = -9.13334912965538 +119000 ekin = 1.29923662064227 | erot = 2.55432909400996 | epot = -12.9869148445729 | etot = -9.13334912992068 +120000 ekin = 1.35358959215683 | erot = 2.5611861592178 | epot = -13.0481248816036 | etot = -9.13334913022902 +121000 ekin = 1.40329803815488 | erot = 2.5656313586164 | epot = -13.1022785273253 | etot = -9.13334913055406 +122000 ekin = 1.44524692196652 | erot = 2.56562448409207 | epot = -13.1442205369173 | etot = -9.13334913085867 +123000 ekin = 1.47669540804869 | erot = 2.55906317998187 | epot = -13.169107719131 | etot = -9.13334913110044 +124000 ekin = 1.49558302658199 | erot = 2.54411105943705 | epot = -13.1730432172612 | etot = -9.13334913124216 +125000 ekin = 1.50076122489775 | erot = 2.51952798471295 | epot = -13.1536383408713 | etot = -9.13334913126062 +126000 ekin = 1.49214728684746 | erot = 2.48515933103509 | epot = -13.1106557490374 | etot = -9.13334913115489 +127000 ekin = 1.47053410713985 | erot = 2.44174480075121 | epot = -13.0456280388476 | etot = -9.13334913095659 +128000 ekin = 1.43743445323531 | erot = 2.39059049317546 | epot = -12.961374077076 | etot = -9.13334913066526 +129000 ekin = 1.39501109707075 | erot = 2.3338012012582 | epot = -12.8621614286437 | etot = -9.13334913031472 +130000 ekin = 1.34584042016769 | erot = 2.27401545397177 | epot = -12.7532050040794 | etot = -9.13334912993992 +131000 ekin = 1.29268930786602 | erot = 2.21410134111225 | epot = -12.6401397785509 | etot = -9.1333491295726 +132000 ekin = 1.23832315616831 | erot = 2.15686384200886 | epot = -12.5285361274155 | etot = -9.13334912923836 +133000 ekin = 1.18535267681202 | erot = 2.10479906741759 | epot = -12.4235008731853 | etot = -9.13334912895568 +134000 ekin = 1.13612155562816 | erot = 2.05991346428629 | epot = -12.3293841486505 | etot = -9.133349128736 +135000 ekin = 1.09263262326054 | erot = 2.02360952444367 | epot = -12.2495912762905 | etot = -9.13334912858628 +136000 ekin = 1.05650575788347 | erot = 1.99662030668685 | epot = -12.1864751930781 | etot = -9.13334912850776 +137000 ekin = 1.02895878679454 | erot = 1.97899212834891 | epot = -12.1413000436434 | etot = -9.13334912849995 +138000 ekin = 1.01080388995842 | erot = 1.9701351217224 | epot = -12.1142881402332 | etot = -9.13334912855242 +139000 ekin = 1.00245459395339 | erot = 1.96888144460886 | epot = -12.1046851672404 | etot = -9.13334912867811 +140000 ekin = 1.0039378074061 | erot = 1.97333010973467 | epot = -12.1106170460029 | etot = -9.13334912886208 +141000 ekin = 1.01490973367025 | erot = 1.98104530944812 | epot = -12.1293041722138 | etot = -9.13334912909543 +142000 ekin = 1.03468044934409 | erot = 1.98917872502454 | epot = -12.1572083037338 | etot = -9.13334912936515 +143000 ekin = 1.06225104646168 | erot = 1.99463134790809 | epot = -12.1902315240234 | etot = -9.13334912965366 +144000 ekin = 1.09636709127245 | erot = 1.99441220318426 | epot = -12.2241284243807 | etot = -9.13334912992396 +145000 ekin = 1.13559045362118 | erot = 1.98572590466038 | epot = -12.2546654884646 | etot = -9.13334913018302 +146000 ekin = 1.17838854122089 | erot = 1.96612892354289 | epot = -12.2778665951539 | etot = -9.13334913039009 +147000 ekin = 1.2230069974918 | erot = 1.9340512939501 | epot = -12.2904074219633 | etot = -9.13334913052135 +148000 ekin = 1.2678567786302 | erot = 1.88891621350878 | epot = -12.2901221227001 | etot = -9.1333491305611 +149000 ekin = 1.31170551487303 | erot = 1.83123494690903 | epot = -12.2762895922888 | etot = -9.13334913050675 +150000 ekin = 1.35361858091203 | erot = 1.76263607509644 | epot = -12.2496037863731 | etot = -9.13334913036465 +151000 ekin = 1.39299848911433 | erot = 1.68572491420637 | epot = -12.2120725334746 | etot = -9.13334913015392 +152000 ekin = 1.42958376961915 | erot = 1.60381549112362 | epot = -12.1667483906424 | etot = -9.13334912989958 +153000 ekin = 1.46340801747597 | erot = 1.52060159601931 | epot = -12.1173587431249 | etot = -9.13334912962961 +154000 ekin = 1.49472650224564 | erot = 1.43981503875285 | epot = -12.0678906703691 | etot = -9.1333491293706 +155000 ekin = 1.52392161825082 | erot = 1.36491657683223 | epot = -12.0221873242286 | etot = -9.13334912914557 +156000 ekin = 1.55140022159559 | erot = 1.29884972381827 | epot = -11.9835990743857 | etot = -9.1333491289718 +157000 ekin = 1.57749707056591 | erot = 1.24387068637226 | epot = -11.9547168857974 | etot = -9.13334912885921 +158000 ekin = 1.60239506185786 | erot = 1.20145363967816 | epot = -11.9371978303525 | etot = -9.13334912881648 +159000 ekin = 1.62604462003791 | erot = 1.17226436760499 | epot = -11.931658116485 | etot = -9.13334912884206 +160000 ekin = 1.64813303486552 | erot = 1.15619534708316 | epot = -11.93767751088 | etot = -9.13334912893129 +161000 ekin = 1.66807327612987 | erot = 1.15245312716193 | epot = -11.9538755323662 | etot = -9.13334912907437 +162000 ekin = 1.68501875283066 | erot = 1.15969471512808 | epot = -11.978062597216 | etot = -9.13334912925728 +163000 ekin = 1.69790620824686 | erot = 1.17620989126109 | epot = -12.0074652289693 | etot = -9.13334912946133 +164000 ekin = 1.7055271179841 | erot = 1.20014309389834 | epot = -12.0390193415467 | etot = -9.13334912966428 +165000 ekin = 1.70662691809365 | erot = 1.22974121417727 | epot = -12.0697172621128 | etot = -9.13334912984184 +166000 ekin = 1.70002908026867 | erot = 1.26360423252418 | epot = -12.0969824427633 | etot = -9.13334912997049 +167000 ekin = 1.68477683955904 | erot = 1.30090518403772 | epot = -12.1190311536269 | etot = -9.1333491300301 +168000 ekin = 1.66027923283209 | erot = 1.34154370359082 | epot = -12.1351720664311 | etot = -9.13334913000816 +169000 ekin = 1.62644124957751 | erot = 1.38619810991404 | epot = -12.1459884893943 | etot = -9.13334912990279 +170000 ekin = 1.58375251890797 | erot = 1.43625221626198 | epot = -12.153353864895 | etot = -9.13334912972505 +171000 ekin = 1.53331003043946 | erot = 1.49359459893415 | epot = -12.1602537588723 | etot = -9.13334912949871 +172000 ekin = 1.47676106161418 | erot = 1.56031583407051 | epot = -12.17042602494 | etot = -9.13334912925535 +173000 ekin = 1.41695754705538 | erot = 1.63848249765424 | epot = -12.1887891730445 | etot = -9.13334912833489 +174000 ekin = 1.3593768430449 | erot = 1.72968793645253 | epot = -12.2224139078251 | etot = -9.13334912832771 +175000 ekin = 1.30537540818815 | erot = 1.83369980102279 | epot = -12.2724243375751 | etot = -9.13334912836421 +176000 ekin = 1.25571357800303 | erot = 1.94952726339969 | epot = -12.3385899698488 | etot = -9.13334912844608 +177000 ekin = 1.21104692225308 | erot = 2.07558802224412 | epot = -12.4199840730639 | etot = -9.13334912856671 +178000 ekin = 1.1718951205703 | erot = 2.20976079574673 | epot = -12.5150050450639 | etot = -9.13334912874691 +179000 ekin = 1.13864315857365 | erot = 2.34949890132923 | epot = -12.6214911888114 | etot = -9.13334912890848 +180000 ekin = 1.11156621835588 | erot = 2.49234008540043 | epot = -12.7372554328246 | etot = -9.13334912906826 +181000 ekin = 1.09087167613581 | erot = 2.63567357536181 | epot = -12.8598943807499 | etot = -9.13334912925225 +182000 ekin = 1.07675226579837 | erot = 2.77693577183374 | epot = -12.9870371670193 | etot = -9.13334912938722 +183000 ekin = 1.0694229423415 | erot = 2.91405263083485 | epot = -13.1168247026763 | etot = -9.13334912949999 +184000 ekin = 1.06913488705839 | erot = 3.04520163111703 | epot = -13.2476856477703 | etot = -9.13334912959484 +185000 ekin = 1.07614345922792 | erot = 3.16875772929967 | epot = -13.3782503182127 | etot = -9.13334912968508 +186000 ekin = 1.09060563376754 | erot = 3.28317984154898 | epot = -13.5071346051103 | etot = -9.1333491297938 +187000 ekin = 1.11239929858156 | erot = 3.38683780589129 | epot = -13.6325862344245 | etot = -9.13334912995164 +188000 ekin = 1.14088837562652 | erot = 3.47780595660551 | epot = -13.7520434624197 | etot = -9.13334913018771 +189000 ekin = 1.17469755695859 | erot = 3.55369218298284 | epot = -13.861738870457 | etot = -9.13334913051552 +190000 ekin = 1.21158961983351 | erot = 3.61161008256105 | epot = -13.9565488333131 | etot = -9.1333491309185 +191000 ekin = 1.24837558083739 | erot = 3.64780345127581 | epot = -14.0295281634884 | etot = -9.13334913137519 +192000 ekin = 1.28102311682972 | erot = 3.65810395429013 | epot = -14.0724762027872 | etot = -9.1333491316674 +193000 ekin = 1.3059832081699 | erot = 3.64139295006508 | epot = -14.0807252900248 | etot = -9.13334913178983 +194000 ekin = 1.32049648836629 | erot = 3.59844552363041 | epot = -14.0522911436919 | etot = -9.13334913169516 +195000 ekin = 1.32298604774279 | erot = 3.53212928134945 | epot = -13.9884644604287 | etot = -9.1333491313365 +196000 ekin = 1.31323645162571 | erot = 3.44751612705298 | epot = -13.8941017095228 | etot = -9.13334913084408 +197000 ekin = 1.29228934698143 | erot = 3.35072340322484 | epot = -13.7763618804982 | etot = -9.13334913029193 +198000 ekin = 1.26212633786626 | erot = 3.24789114381976 | epot = -13.6433666114223 | etot = -9.13334912973633 +199000 ekin = 1.22527047461707 | erot = 3.14483705467186 | epot = -13.5034566585623 | etot = -9.1333491292734 +200000 ekin = 1.18441799207224 | erot = 3.04594245962971 | epot = -13.3637095806209 | etot = -9.133349128919 +201000 ekin = 1.14216630511931 | erot = 2.95390025492329 | epot = -13.2294156887263 | etot = -9.13334912868374 +202000 ekin = 1.10084220211731 | erot = 2.86987712396318 | epot = -13.1040684546426 | etot = -9.13334912856206 +203000 ekin = 1.06240856568998 | erot = 2.79366067226801 | epot = -12.9894183664989 | etot = -9.13334912854089 +204000 ekin = 1.02841768821206 | erot = 2.7238914427548 | epot = -12.8856582595711 | etot = -9.13334912860425 +205000 ekin = 0.999988405220642 | erot = 2.65832732458283 | epot = -12.7916648585382 | etot = -9.1333491287347 +206000 ekin = 0.977799621225039 | erot = 2.59412391514158 | epot = -12.7052726652791 | etot = -9.13334912891246 +207000 ekin = 0.96210565396534 | erot = 2.52813792126086 | epot = -12.6235927043392 | etot = -9.13334912911298 +208000 ekin = 0.952783648018826 | erot = 2.4572664289228 | epot = -12.5433992062482 | etot = -9.13334912930654 +209000 ekin = 0.949416945748555 | erot = 2.37882137049688 | epot = -12.4615874457061 | etot = -9.13334912946071 +210000 ekin = 0.951402263215277 | erot = 2.2909093941919 | epot = -12.3756607869538 | etot = -9.13334912954662 +211000 ekin = 0.95805195207771 | erot = 2.19275562021856 | epot = -12.2841567018434 | etot = -9.13334912954713 +212000 ekin = 0.968659667700622 | erot = 2.08489619855804 | epot = -12.1869049957195 | etot = -9.1333491294608 +213000 ekin = 0.982515908120138 | erot = 1.96918422280988 | epot = -12.0850492602323 | etot = -9.13334912930225 +214000 ekin = 0.998888701919955 | erot = 1.84860041861919 | epot = -11.9808382496354 | etot = -9.13334912909625 +215000 ekin = 1.0170013491259 | erot = 1.72690897492172 | epot = -11.8772594529192 | etot = -9.13334912887158 +216000 ekin = 1.03603050122475 | erot = 1.60822693577827 | epot = -11.7776065656585 | etot = -9.13334912865547 +217000 ekin = 1.05512477228492 | erot = 1.496579175338 | epot = -11.6850530760951 | etot = -9.13334912847215 +218000 ekin = 1.07342860744204 | erot = 1.39550092670185 | epot = -11.6022786624837 | etot = -9.13334912833986 +219000 ekin = 1.09009860355593 | erot = 1.30773521951561 | epot = -11.531182951341 | etot = -9.13334912826951 +220000 ekin = 1.10431207607363 | erot = 1.23505496062892 | epot = -11.4727161649659 | etot = -9.13334912826336 +221000 ekin = 1.11527717993055 | erot = 1.17821867809255 | epot = -11.426844986338 | etot = -9.13334912831486 +222000 ekin = 1.12225437592976 | erot = 1.1370482394415 | epot = -11.3926517437816 | etot = -9.13334912841031 +223000 ekin = 1.1245929762141 | erot = 1.11060060825111 | epot = -11.3685427129973 | etot = -9.13334912853205 +224000 ekin = 1.12177911879611 | erot = 1.0973962554393 | epot = -11.3525245028961 | etot = -9.13334912866071 +225000 ekin = 1.11348637905745 | erot = 1.0956640253194 | epot = -11.3424995331558 | etot = -9.133349128779 +226000 ekin = 1.09961800000694 | erot = 1.10360909760954 | epot = -11.3365762264851 | etot = -9.13334912886863 +227000 ekin = 1.08033165066207 | erot = 1.1195273004342 | epot = -11.3332080800319 | etot = -9.13334912893563 +228000 ekin = 1.0560460287277 | erot = 1.14187865421875 | epot = -11.331273811917 | etot = -9.13334912897058 +229000 ekin = 1.02742418663498 | erot = 1.16938489301688 | epot = -11.3301582086284 | etot = -9.13334912897658 +230000 ekin = 0.995339184991514 | erot = 1.20102048198626 | epot = -11.3297087959369 | etot = -9.13334912895908 +231000 ekin = 0.960829492708653 | erot = 1.23597735762313 | epot = -11.3301559792544 | etot = -9.13334912892258 +232000 ekin = 0.925050432735229 | erot = 1.27360958612392 | epot = -11.3320091477354 | etot = -9.13334912887625 +233000 ekin = 0.889225435959757 | erot = 1.31337910210636 | epot = -11.3359536668893 | etot = -9.1333491288232 +234000 ekin = 0.854600006628753 | erot = 1.35483402381923 | epot = -11.3427831592148 | etot = -9.13334912876681 +235000 ekin = 0.822390924845247 | erot = 1.39757430015836 | epot = -11.3533143537194 | etot = -9.1333491287158 +236000 ekin = 0.793732848711906 | erot = 1.44121433399065 | epot = -11.3682963113763 | etot = -9.13334912867375 +237000 ekin = 0.76963219121953 | erot = 1.48535644446062 | epot = -11.3883377643265 | etot = -9.13334912864631 +238000 ekin = 0.750918993366152 | erot = 1.52956143549206 | epot = -11.4138295574958 | etot = -9.13334912863755 +239000 ekin = 0.738206267497332 | erot = 1.57333361162144 | epot = -11.4448890077678 | etot = -9.13334912864905 +240000 ekin = 0.731862193744161 | erot = 1.61613149974219 | epot = -11.4813428221655 | etot = -9.1333491286792 +241000 ekin = 0.731999328002225 | erot = 1.65741090456852 | epot = -11.5227593612935 | etot = -9.13334912872278 +242000 ekin = 0.738482620157526 | erot = 1.69669130986301 | epot = -11.5685230587944 | etot = -9.13334912877383 +243000 ekin = 0.75095504232561 | erot = 1.73364929482317 | epot = -11.6179534659685 | etot = -9.13334912881975 +244000 ekin = 0.768877080466842 | erot = 1.76822360275613 | epot = -11.6704498120771 | etot = -9.13334912885415 +245000 ekin = 0.79157392929488 | erot = 1.80068045121312 | epot = -11.7256035093795 | etot = -9.13334912887146 +246000 ekin = 0.818282914271808 | erot = 1.8316410744517 | epot = -11.7832731175941 | etot = -9.13334912887063 +247000 ekin = 0.84819362160195 | erot = 1.86205096555233 | epot = -11.8435937160101 | etot = -9.13334912885584 +248000 ekin = 0.880474358635757 | erot = 1.89308546777779 | epot = -11.90690895525 | etot = -9.13334912883643 +249000 ekin = 0.914280881219526 | erot = 1.9259971322387 | epot = -11.9736271422841 | etot = -9.13334912882583 +250000 ekin = 0.948746730716735 | erot = 1.96192054843707 | epot = -12.0440164079939 | etot = -9.13334912884008 +251000 ekin = 0.982959063854598 | erot = 2.00165977259877 | epot = -12.1179679653482 | etot = -9.13334912889487 +252000 ekin = 1.01592948249879 | erot = 2.04549252396337 | epot = -12.1947711354631 | etot = -9.13334912900098 +253000 ekin = 1.04657777484006 | erot = 2.09303441305928 | epot = -12.2729613170592 | etot = -9.13334912915986 +254000 ekin = 1.07373541755098 | erot = 2.14319803018411 | epot = -12.350282577098 | etot = -9.13334912936295 +255000 ekin = 1.0962016316305 | erot = 2.19430966720506 | epot = -12.4238604284171 | etot = -9.13334912958158 +256000 ekin = 1.11287206428172 | erot = 2.24438579427395 | epot = -12.4906069883384 | etot = -9.13334912978273 +257000 ekin = 1.12287782510647 | erot = 2.29146665865368 | epot = -12.5476936136915 | etot = -9.13334912993139 +258000 ekin = 1.12572293500287 | erot = 2.33396623628233 | epot = -12.5930383012892 | etot = -9.133349130004 +259000 ekin = 1.12139026023665 | erot = 2.37095948468519 | epot = -12.6256988749106 | etot = -9.13334912998877 +260000 ekin = 1.11036122819349 | erot = 2.40229658115363 | epot = -12.6460069392472 | etot = -9.13334912990009 +261000 ekin = 1.09354805445101 | erot = 2.42847877902905 | epot = -12.6553759632423 | etot = -9.13334912976222 +262000 ekin = 1.07216031825813 | erot = 2.45046938603018 | epot = -12.6559788338922 | etot = -9.13334912960391 +263000 ekin = 1.04754368718323 | erot = 2.46943297797192 | epot = -12.6503257946119 | etot = -9.13334912945675 +264000 ekin = 1.02102495133859 | erot = 2.4864784463715 | epot = -12.6408525270504 | etot = -9.13334912934026 +265000 ekin = 0.993788783443924 | erot = 2.50247063136404 | epot = -12.6296085440768 | etot = -9.13334912926887 +266000 ekin = 0.966800247930213 | erot = 2.51790683905026 | epot = -12.6180562162303 | etot = -9.1333491292498 +267000 ekin = 0.940784249459517 | erot = 2.53283827184827 | epot = -12.6069716505896 | etot = -9.13334912928181 +268000 ekin = 0.916272152394691 | erot = 2.5468461215252 | epot = -12.5964674032731 | etot = -9.13334912935317 +269000 ekin = 0.893722172477521 | erot = 2.55907244306963 | epot = -12.5861437450347 | etot = -9.13334912948752 +270000 ekin = 0.873709285129145 | erot = 2.56799722891229 | epot = -12.5750556436019 | etot = -9.13334912956044 +271000 ekin = 0.857156433251724 | erot = 2.57226369508359 | epot = -12.562769257908 | etot = -9.13334912957266 +272000 ekin = 0.845541083724155 | erot = 2.57096110909456 | epot = -12.5498513223268 | etot = -9.13334912950808 +273000 ekin = 0.840983736969839 | erot = 2.56364270819375 | epot = -12.5379755745176 | etot = -9.13334912935399 +274000 ekin = 0.846103061110545 | erot = 2.55054497183583 | epot = -12.5299971620895 | etot = -9.13334912914318 +275000 ekin = 0.863570741244989 | erot = 2.53260377851036 | epot = -12.5295236486812 | etot = -9.13334912892586 +276000 ekin = 0.895419299415286 | erot = 2.51114645014759 | epot = -12.5399148783703 | etot = -9.13334912880747 +277000 ekin = 0.942302359418826 | erot = 2.48734970425668 | epot = -12.563001192512 | etot = -9.13334912883648 +278000 ekin = 1.00299069941595 | erot = 2.46199112036399 | epot = -12.5983309488096 | etot = -9.13334912902968 +279000 ekin = 1.0743456158927 | erot = 2.4352977459076 | epot = -12.6429924911397 | etot = -9.13334912933943 +280000 ekin = 1.15182340984049 | erot = 2.4071159636552 | epot = -12.6922885031802 | etot = -9.13334912968449 +281000 ekin = 1.23030856581844 | erot = 2.37726964751242 | epot = -12.7409273433238 | etot = -9.13334912999295 +282000 ekin = 1.30483974879804 | erot = 2.34551973870782 | epot = -12.7837086176988 | etot = -9.13334913019296 +283000 ekin = 1.37151257999484 | erot = 2.31231452819892 | epot = -12.8171762384383 | etot = -9.1333491302445 +284000 ekin = 1.42789685319431 | erot = 2.27901843146214 | epot = -12.8402644148117 | etot = -9.13334913015527 +285000 ekin = 1.47299679574515 | erot = 2.24762833985833 | epot = -12.8539742655641 | etot = -9.13334912996062 +286000 ekin = 1.50701906587751 | erot = 2.2205005628335 | epot = -12.8608687584219 | etot = -9.13334912971089 +287000 ekin = 1.53099472144815 | erot = 2.19999584806531 | epot = -12.8643396989725 | etot = -9.133349129459 +288000 ekin = 1.54636449768925 | erot = 2.18811490987536 | epot = -12.8678285368153 | etot = -9.13334912925072 +289000 ekin = 1.55461163491252 | erot = 2.18618804174404 | epot = -12.874148805774 | etot = -9.13334912911742 +290000 ekin = 1.5569942867472 | erot = 2.19466879450655 | epot = -12.8850122103273 | etot = -9.13334912907358 +291000 ekin = 1.55439775255695 | erot = 2.21306131818056 | epot = -12.9008081998541 | etot = -9.13334912911663 +292000 ekin = 1.54729960240307 | erot = 2.23998314422064 | epot = -12.9206318758547 | etot = -9.13334912923097 +293000 ekin = 1.53582108608452 | erot = 2.27333490842462 | epot = -12.9425051239033 | etot = -9.13334912939421 +294000 ekin = 1.51982864506225 | erot = 2.31049721096962 | epot = -12.963674985627 | etot = -9.13334912959509 +295000 ekin = 1.4990515421338 | erot = 2.34851873984041 | epot = -12.9809194117674 | etot = -9.13334912979322 +296000 ekin = 1.47319364802849 | erot = 2.38443281021178 | epot = -12.9909755882228 | etot = -9.13334912998248 +297000 ekin = 1.44203124546021 | erot = 2.41536854590052 | epot = -12.9907489215106 | etot = -9.13334913014987 +298000 ekin = 1.40549976702133 | erot = 2.438674090462 | epot = -12.9775229877658 | etot = -9.13334913028248 +299000 ekin = 1.36377241662842 | erot = 2.45204871800543 | epot = -12.9491702650007 | etot = -9.13334913036682 +300000 ekin = 1.31732711912188 | erot = 2.4536840809266 | epot = -12.9043603304393 | etot = -9.13334913039078 +301000 ekin = 1.2669902241474 | erot = 2.44240353914669 | epot = -12.8427428936401 | etot = -9.13334913034601 +302000 ekin = 1.21394210637168 | erot = 2.41777278593021 | epot = -12.7650640225331 | etot = -9.13334913023125 +303000 ekin = 1.1596741442933 | erot = 2.380151896837 | epot = -12.6731751711843 | etot = -9.13334913005402 +304000 ekin = 1.10589726251281 | erot = 2.33066939618196 | epot = -12.5699157885238 | etot = -9.13334912982902 +305000 ekin = 1.05441504199238 | erot = 2.27111808933726 | epot = -12.4588822609056 | etot = -9.13334912957594 +306000 ekin = 1.00698421397122 | erot = 2.20379218514064 | epot = -12.3441255284267 | etot = -9.13334912931484 +307000 ekin = 0.965188337627229 | erot = 2.13129764385414 | epot = -12.2298351105443 | etot = -9.13334912906297 +308000 ekin = 0.930345631944139 | erot = 2.05636814615571 | epot = -12.1200629069324 | etot = -9.13334912883259 +309000 ekin = 0.903461768092625 | erot = 1.98167791132874 | epot = -12.0184888080534 | etot = -9.13334912863207 +310000 ekin = 0.885228515007679 | erot = 1.90967870211578 | epot = -11.9282563455879 | etot = -9.13334912846441 +311000 ekin = 0.876047647700181 | erot = 1.84263812610051 | epot = -11.8520349021326 | etot = -9.13334912833191 +312000 ekin = 0.876068182198755 | erot = 1.78248869456891 | epot = -11.7919060050058 | etot = -9.13334912823816 +313000 ekin = 0.88522398596972 | erot = 1.73072892882223 | epot = -11.7493020429808 | etot = -9.13334912818882 +314000 ekin = 0.903258342515012 | erot = 1.68832066988356 | epot = -11.7249281405897 | etot = -9.13334912819118 +315000 ekin = 0.929731391718417 | erot = 1.65558558099718 | epot = -11.7186661009682 | etot = -9.1333491282526 +316000 ekin = 0.964013828970745 | erot = 1.63211973509034 | epot = -11.7294826924389 | etot = -9.1333491283778 +317000 ekin = 1.00527629211694 | erot = 1.61675326466471 | epot = -11.7553786853475 | etot = -9.13334912856588 +318000 ekin = 1.05248736450164 | erot = 1.60758570940571 | epot = -11.7934222027149 | etot = -9.13334912880761 +319000 ekin = 1.10443332868176 | erot = 1.60212494474522 | epot = -11.8399074025106 | etot = -9.13334912908365 +320000 ekin = 1.1597692492088 | erot = 1.5975452610542 | epot = -11.890663639627 | etot = -9.133349129364 +321000 ekin = 1.21710352305734 | erot = 1.59105554518188 | epot = -11.941508197852 | etot = -9.13334912961278 +322000 ekin = 1.2751075118954 | erot = 1.58033324923112 | epot = -11.9887898909202 | etot = -9.13334912979368 +323000 ekin = 1.33263084645785 | erot = 1.56394390937369 | epot = -12.0299238857107 | etot = -9.1333491298792 +324000 ekin = 1.38879590712293 | erot = 1.54164678485268 | epot = -12.0637918218341 | etot = -9.13334912985847 +325000 ekin = 1.44304623679791 | erot = 1.51450056885294 | epot = -12.0908959353913 | etot = -9.13334912974046 +326000 ekin = 1.49513435445767 | erot = 1.4847307306608 | epot = -12.1132142146709 | etot = -9.13334912955244 +327000 ekin = 1.54505065938433 | erot = 1.45538400860376 | epot = -12.1337837973218 | etot = -9.13334912933371 +328000 ekin = 1.59290981434341 | erot = 1.4298478820938 | epot = -12.1561068255642 | etot = -9.133349129127 +329000 ekin = 1.63881860975713 | erot = 1.41133335467837 | epot = -12.1835010934069 | etot = -9.13334912897138 +330000 ekin = 1.68274896183183 | erot = 1.40240729591395 | epot = -12.2185053866427 | etot = -9.13334912889693 +331000 ekin = 1.72443467169651 | erot = 1.40463116342082 | epot = -12.2624149640402 | etot = -9.1333491289229 +332000 ekin = 1.7633053367441 | erot = 1.41833479327521 | epot = -12.3149892590753 | etot = -9.13334912905599 +333000 ekin = 1.79846823309365 | erot = 1.44253834966298 | epot = -12.3743557120453 | etot = -9.13334912928862 +334000 ekin = 1.82874900591171 | erot = 1.47503277033936 | epot = -12.4371309058484 | etot = -9.13334912959735 +335000 ekin = 1.85279616115881 | erot = 1.5126357019759 | epot = -12.498780993077 | etot = -9.13334912994232 +336000 ekin = 1.8692763055882 | erot = 1.55160162438249 | epot = -12.5542270602391 | etot = -9.13334913026845 +337000 ekin = 1.8771173541396 | erot = 1.5882004977342 | epot = -12.5986669823881 | etot = -9.1333491305143 +338000 ekin = 1.87574840923173 | erot = 1.61938868723024 | epot = -12.6284862270853 | etot = -9.13334913062332 +339000 ekin = 1.86534866362707 | erot = 1.64338736517947 | epot = -12.6420851593667 | etot = -9.13334913056018 +340000 ekin = 1.84695798886959 | erot = 1.66009075059862 | epot = -12.64039786979 | etot = -9.1333491303218 +341000 ekin = 1.82243969076597 | erot = 1.67114820362691 | epot = -12.6269370243332 | etot = -9.13334912994032 +342000 ekin = 1.79428655955809 | erot = 1.67969211618998 | epot = -12.6073278052229 | etot = -9.13334912947479 +343000 ekin = 1.76531632972456 | erot = 1.68978090506957 | epot = -12.5884463637896 | etot = -9.13334912899551 +344000 ekin = 1.73833039739185 | erot = 1.70570000747079 | epot = -12.5773795334318 | etot = -9.1333491285692 +345000 ekin = 1.7158058906016 | erot = 1.73127559556382 | epot = -12.5804306144134 | etot = -9.13334912824796 +346000 ekin = 1.69966353097473 | erot = 1.76931234934788 | epot = -12.6023250083889 | etot = -9.13334912806627 +347000 ekin = 1.69112042623157 | erot = 1.82120184302299 | epot = -12.6456713972978 | etot = -9.1333491280432 +348000 ekin = 1.69061396982628 | erot = 1.88669704033633 | epot = -12.7106601383482 | etot = -9.13334912818561 +349000 ekin = 1.69777681788073 | erot = 1.96382926866215 | epot = -12.7949552150328 | etot = -9.13334912848994 +350000 ekin = 1.71145115010129 | erot = 2.04895591402571 | epot = -12.8937561930686 | etot = -9.13334912894162 +351000 ekin = 1.72974629646061 | erot = 2.13695636910536 | epot = -13.0000517950752 | etot = -9.13334912950918 +352000 ekin = 1.75015893903836 | erot = 2.22162008456652 | epot = -13.105128153744 | etot = -9.13334913013911 +353000 ekin = 1.76978034905474 | erot = 2.29627029646031 | epot = -13.1993997762706 | etot = -9.13334913075554 +354000 ekin = 1.78560210911901 | erot = 2.35462017023483 | epot = -13.2735714106197 | etot = -9.13334913126588 +355000 ekin = 1.79489785472813 | erot = 2.39176336004244 | epot = -13.3200103463512 | etot = -9.13334913158058 +356000 ekin = 1.7956139324659 | erot = 2.40509186859607 | epot = -13.3340549327001 | etot = -9.13334913163815 +357000 ekin = 1.78667091072658 | erot = 2.39487614135014 | epot = -13.3148961835039 | etot = -9.13334913142721 +358000 ekin = 1.7681016723056 | erot = 2.3642989799425 | epot = -13.2657497831719 | etot = -9.13334913092383 +359000 ekin = 1.74170569044756 | erot = 2.31907684809719 | epot = -13.1941316689289 | etot = -9.13334913038417 +360000 ekin = 1.70943632676256 | erot = 2.26611368397356 | epot = -13.1088991405421 | etot = -9.13334912980602 +361000 ekin = 1.67315005965508 | erot = 2.2123416661589 | epot = -13.0188408550996 | etot = -9.13334912928563 +362000 ekin = 1.63480994001619 | erot = 2.16376887379963 | epot = -12.9319279427068 | etot = -9.13334912889101 +363000 ekin = 1.5962260605757 | erot = 2.1246998668386 | epot = -12.8542750560708 | etot = -9.13334912865646 +364000 ekin = 1.55890205833795 | erot = 2.09734631559849 | epot = -12.7895975025214 | etot = -9.133349128585 +365000 ekin = 1.52397421076766 | erot = 2.08181308416726 | epot = -12.7391364235909 | etot = -9.13334912865599 +366000 ekin = 1.49221260733989 | erot = 2.07639009796191 | epot = -12.7019518341345 | etot = -9.13334912883268 +367000 ekin = 1.4640595236492 | erot = 2.07805510122135 | epot = -12.6754637539425 | etot = -9.133349129072 +368000 ekin = 1.43967726932343 | erot = 2.08307216057558 | epot = -12.6560985592322 | etot = -9.13334912933319 +369000 ekin = 1.41899010811432 | erot = 2.08756917147235 | epot = -12.6399084091713 | etot = -9.13334912958465 +370000 ekin = 1.4017155735671 | erot = 2.08800173652844 | epot = -12.6230664399006 | etot = -9.13334912980506 +371000 ekin = 1.38739280854812 | erot = 2.08146226240604 | epot = -12.6022042009356 | etot = -9.13334912998148 +372000 ekin = 1.3754234030853 | erot = 2.06585193702315 | epot = -12.5746244702122 | etot = -9.13334913010378 +373000 ekin = 1.36513752357851 | erot = 2.03996886737135 | epot = -12.5384555211115 | etot = -9.13334913016165 +374000 ekin = 1.35583949105109 | erot = 2.00351975772453 | epot = -12.4927083789448 | etot = -9.13334913016913 +375000 ekin = 1.34694157711384 | erot = 1.95716038268554 | epot = -12.437451089867 | etot = -9.13334913006761 +376000 ekin = 1.33814968105194 | erot = 1.90258032253335 | epot = -12.374079133482 | etot = -9.13334912989673 +377000 ekin = 1.32936261120742 | erot = 1.84227265725224 | epot = -12.3049843981359 | etot = -9.13334912967628 +378000 ekin = 1.32063159991288 | erot = 1.77926043319027 | epot = -12.2332411625417 | etot = -9.13334912943852 +379000 ekin = 1.31208340368805 | erot = 1.71672941783618 | epot = -12.1621619507397 | etot = -9.13334912921549 +380000 ekin = 1.30384179784167 | erot = 1.65764204155762 | epot = -12.0948329684323 | etot = -9.13334912903296 +381000 ekin = 1.29657917475797 | erot = 1.60487100826659 | epot = -12.0347993118439 | etot = -9.13334912881932 +382000 ekin = 1.29092190134667 | erot = 1.56061067707055 | epot = -11.9848817072419 | etot = -9.13334912882472 +383000 ekin = 1.28620909068407 | erot = 1.52536833769981 | epot = -11.9449265572222 | etot = -9.13334912883829 +384000 ekin = 1.28205683099622 | erot = 1.49922806168804 | epot = -11.9146340215154 | etot = -9.13334912883115 +385000 ekin = 1.27850478017866 | erot = 1.48216189144808 | epot = -11.8940158004137 | etot = -9.13334912878696 +386000 ekin = 1.27603762173996 | erot = 1.47423730493007 | epot = -11.8836240553798 | etot = -9.13334912870974 +387000 ekin = 1.27548287271909 | erot = 1.47565716104739 | epot = -11.8844891623898 | etot = -9.13334912862331 +388000 ekin = 1.2778004458578 | erot = 1.4866096409743 | epot = -11.8977592153981 | etot = -9.13334912856596 +389000 ekin = 1.28381262703566 | erot = 1.50697425852415 | epot = -11.9241360141379 | etot = -9.13334912857811 +390000 ekin = 1.29393930260839 | erot = 1.53598035068258 | epot = -11.9632687819853 | etot = -9.1333491286943 +391000 ekin = 1.30800074456088 | erot = 1.5719098492446 | epot = -12.013259722734 | etot = -9.13334912892847 +392000 ekin = 1.32513099179432 | erot = 1.61197584867722 | epot = -12.0704559697429 | etot = -9.13334912927137 +393000 ekin = 1.3438254300013 | erot = 1.65241448883401 | epot = -12.1295890485245 | etot = -9.13334912968923 +394000 ekin = 1.36212102398624 | erot = 1.68881012624764 | epot = -12.1842802803621 | etot = -9.13334913012818 +395000 ekin = 1.37788072140303 | erot = 1.71661593054073 | epot = -12.2278457824672 | etot = -9.13334913052342 +396000 ekin = 1.38913154512392 | erot = 1.73181112618384 | epot = -12.2542918021045 | etot = -9.13334913079678 +397000 ekin = 1.3943935747973 | erot = 1.73153617599127 | epot = -12.2592788817204 | etot = -9.13334913093185 +398000 ekin = 1.39293904659178 | erot = 1.71441550438834 | epot = -12.2407036818554 | etot = -9.1333491308753 +399000 ekin = 1.38493174777428 | erot = 1.68094766350971 | epot = -12.1992285419453 | etot = -9.13334913066127 +400000 ekin = 1.37142116074086 | erot = 1.6333076419797 | epot = -12.1380779330255 | etot = -9.13334913030493 +401000 ekin = 1.35412991252432 | erot = 1.57501044311775 | epot = -12.0624894855338 | etot = -9.13334912989174 +402000 ekin = 1.33517991856886 | erot = 1.51048364980092 | epot = -11.9790126977736 | etot = -9.13334912940385 +403000 ekin = 1.31709653187253 | erot = 1.44458891478936 | epot = -11.8950345755997 | etot = -9.13334912893783 +404000 ekin = 1.30234590493855 | erot = 1.38198365576739 | epot = -11.8176786892404 | etot = -9.13334912853445 +405000 ekin = 1.29301391716251 | erot = 1.32673455588818 | epot = -11.7530976012879 | etot = -9.13334912823722 +406000 ekin = 1.29065467462767 | erot = 1.28204116436315 | epot = -11.7060449670158 | etot = -9.133349128025 +407000 ekin = 1.29643237294773 | erot = 1.2500643658834 | epot = -11.6798458667495 | etot = -9.13334912791839 +408000 ekin = 1.31094700615227 | erot = 1.23190986721439 | epot = -11.6762060012819 | etot = -9.13334912791524 +409000 ekin = 1.33422438303342 | erot = 1.22763489752168 | epot = -11.6952084085692 | etot = -9.13334912801405 +410000 ekin = 1.36572014154933 | erot = 1.23628017302415 | epot = -11.7353494427848 | etot = -9.13334912821129 +411000 ekin = 1.4043266876074 | erot = 1.25592548503495 | epot = -11.7936013011427 | etot = -9.13334912850032 +412000 ekin = 1.44839088645843 | erot = 1.28379672627791 | epot = -11.8655367416032 | etot = -9.13334912886682 +413000 ekin = 1.49576795241837 | erot = 1.31646032748887 | epot = -11.9455774091897 | etot = -9.13334912928247 +414000 ekin = 1.54394920889458 | erot = 1.35014055217844 | epot = -12.0274388907757 | etot = -9.13334912970263 +415000 ekin = 1.5902942170517 | erot = 1.38116660571189 | epot = -12.104809952833 | etot = -9.13334913006945 +416000 ekin = 1.63235973909137 | erot = 1.40649922749338 | epot = -12.172208096909 | etot = -9.13334913032422 +417000 ekin = 1.66825800489265 | erot = 1.42422016761247 | epot = -12.2258273029362 | etot = -9.13334913043104 +418000 ekin = 1.69693219837303 | erot = 1.43381449957587 | epot = -12.2640958283224 | etot = -9.13334913037349 +419000 ekin = 1.7182495189487 | erot = 1.43620625779753 | epot = -12.2878049069294 | etot = -9.13334913018312 +420000 ekin = 1.7328833743066 | erot = 1.43350825350923 | epot = -12.2997407577259 | etot = -9.13334912991011 +421000 ekin = 1.74204129532477 | erot = 1.42856028675097 | epot = -12.3039507116849 | etot = -9.1333491296092 +422000 ekin = 1.74713701807814 | erot = 1.42445618730966 | epot = -12.3049423347143 | etot = -9.13334912932652 +423000 ekin = 1.74949063384811 | erot = 1.42413436044518 | epot = -12.3069741233966 | etot = -9.13334912910334 +424000 ekin = 1.75009754643101 | erot = 1.43005641925257 | epot = -12.3135030946294 | etot = -9.13334912894587 +425000 ekin = 1.74947257256809 | erot = 1.4441240080241 | epot = -12.3269457094753 | etot = -9.13334912888314 +426000 ekin = 1.69664946387641 | erot = 1.40011304962925 | epot = -12.2301116346042 | etot = -9.13334912109858 +427000 ekin = 1.76448154345776 | erot = 1.46695774969997 | epot = -12.3647884699761 | etot = -9.13334917681841 +428000 ekin = 1.7786404038279 | erot = 1.51204937412251 | epot = -12.4240389057576 | etot = -9.13334912780716 +429000 ekin = 1.77744254090706 | erot = 1.55645173379881 | epot = -12.4672434028096 | etot = -9.13334912810371 +430000 ekin = 1.76864481713971 | erot = 1.60567169371162 | epot = -12.5076656392884 | etot = -9.13334912843703 +431000 ekin = 1.75041443993107 | erot = 1.6565563851412 | epot = -12.5403199538332 | etot = -9.13334912876093 +432000 ekin = 1.72143753020987 | erot = 1.70559294341302 | epot = -12.5603796026437 | etot = -9.13334912902085 +433000 ekin = 1.68129756274263 | erot = 1.74934007551102 | epot = -12.5639867674181 | etot = -9.13334912916441 +434000 ekin = 1.63077650980017 | erot = 1.78490039303275 | epot = -12.5490260319871 | etot = -9.13334912915421 +435000 ekin = 1.57198882084538 | erot = 1.81033246556191 | epot = -12.5156704153873 | etot = -9.13334912897997 +436000 ekin = 1.50828072851522 | erot = 1.82489908961114 | epot = -12.4665289467908 | etot = -9.13334912866448 +437000 ekin = 1.44388315301276 | erot = 1.82908776308031 | epot = -12.4063200443509 | etot = -9.13334912825785 +438000 ekin = 1.38337900429759 | erot = 1.82441107452581 | epot = -12.3411392066477 | etot = -9.13334912782426 +439000 ekin = 1.33110407576258 | erot = 1.81306694504145 | epot = -12.277520148228 | etot = -9.13334912742398 +440000 ekin = 1.29061754889026 | erot = 1.79757475508433 | epot = -12.221541431074 | etot = -9.13334912709939 +441000 ekin = 1.26434687832171 | erot = 1.7804860060747 | epot = -12.1781820112658 | etot = -9.13334912686943 +442000 ekin = 1.25344985037928 | erot = 1.76421040799502 | epot = -12.1510093851073 | etot = -9.13334912673305 +443000 ekin = 1.25787308938399 | erot = 1.75093400476763 | epot = -12.1421562208298 | etot = -9.13334912667816 +444000 ekin = 1.27654491138777 | erot = 1.74256727852075 | epot = -12.1524613166011 | etot = -9.13334912669253 +445000 ekin = 1.30762960642446 | erot = 1.74066161517084 | epot = -12.1816403483637 | etot = -9.13334912676842 +446000 ekin = 1.34878485335192 | erot = 1.74626611357143 | epot = -12.2284000938269 | etot = -9.13334912690351 +447000 ekin = 1.39739993763702 | erot = 1.75974793458134 | epot = -12.2904969993176 | etot = -9.13334912709922 +448000 ekin = 1.45076649190871 | erot = 1.78060717934201 | epot = -12.3647227986021 | etot = -9.13334912735142 +449000 ekin = 1.5062399960533 | erot = 1.80738848344772 | epot = -12.4469776071498 | etot = -9.13334912764873 +450000 ekin = 1.56138908054573 | erot = 1.83773497344423 | epot = -12.5324731819601 | etot = -9.13334912797012 +451000 ekin = 1.61412412964502 | erot = 1.86859865234508 | epot = -12.616071910276 | etot = -9.13334912828589 +452000 ekin = 1.66280931630096 | erot = 1.89658548036465 | epot = -12.6927439252276 | etot = -9.13334912856203 +453000 ekin = 1.70634971637078 | erot = 1.91837476586891 | epot = -12.7580736110103 | etot = -9.13334912877057 +454000 ekin = 1.74423056750361 | erot = 1.93111374790724 | epot = -12.8086934443052 | etot = -9.13334912889435 +455000 ekin = 1.77648988409887 | erot = 1.9327029137826 | epot = -12.8425419268132 | etot = -9.13334912893172 +456000 ekin = 1.80361911556749 | erot = 1.92192628287876 | epot = -12.8588945273416 | etot = -9.13334912889534 +457000 ekin = 1.82640016706236 | erot = 1.89842961390005 | epot = -12.8581789097698 | etot = -9.13334912880743 +458000 ekin = 1.84570455025966 | erot = 1.86259298695791 | epot = -12.8416466659118 | etot = -9.13334912869422 +459000 ekin = 1.86229070170983 | erot = 1.81535342315176 | epot = -12.8109932534385 | etot = -9.13334912857691 +460000 ekin = 1.87663848085905 | erot = 1.75803306182803 | epot = -12.7680206711598 | etot = -9.13334912847276 +461000 ekin = 1.88883864523233 | erot = 1.69219746384304 | epot = -12.7143852374636 | etot = -9.13334912838823 +462000 ekin = 1.89856203652349 | erot = 1.61956678027435 | epot = -12.6514779451215 | etot = -9.13334912832368 +463000 ekin = 1.9051022176453 | erot = 1.54196437877836 | epot = -12.5804157246989 | etot = -9.13334912827526 +464000 ekin = 1.90747686786717 | erot = 1.46127993198471 | epot = -12.5021059280858 | etot = -9.1333491282339 +465000 ekin = 1.90457977356229 | erot = 1.37946070091726 | epot = -12.4173896026645 | etot = -9.13334912818491 +466000 ekin = 1.89536572152405 | erot = 1.29851485172146 | epot = -12.3272297013661 | etot = -9.13334912812057 +467000 ekin = 1.87901831710062 | erot = 1.22048659414375 | epot = -12.2328540392793 | etot = -9.13334912803494 +468000 ekin = 1.85509917792147 | erot = 1.14739126284037 | epot = -12.135839568689 | etot = -9.13334912792715 +469000 ekin = 1.8236660510741 | erot = 1.08110787535072 | epot = -12.0381230542261 | etot = -9.13334912780131 +470000 ekin = 1.785352160757 | erot = 1.02324127043659 | epot = -11.9419425588568 | etot = -9.1333491276632 +471000 ekin = 1.74141051513467 | erot = 0.974982090043445 | epot = -11.8497417326962 | etot = -9.13334912751811 +472000 ekin = 1.69372019706013 | erot = 0.937000644454747 | epot = -11.7640699688855 | etot = -9.13334912737064 +473000 ekin = 1.64473632771046 | erot = 0.909402534931637 | epot = -11.6874879898683 | etot = -9.13334912722617 +474000 ekin = 1.59734995177427 | erot = 0.891755018431329 | epot = -11.6224540973001 | etot = -9.13334912709447 +475000 ekin = 1.55462885495311 | erot = 0.883174765260048 | epot = -11.5711527472037 | etot = -9.1333491269905 +476000 ekin = 1.51944866261213 | erot = 0.882459888569459 | epot = -11.5352576781123 | etot = -9.13334912693073 +477000 ekin = 1.49408243529076 | erot = 0.888250161716788 | epot = -11.5156817239344 | etot = -9.13334912692685 +478000 ekin = 1.47985622585666 | erot = 0.899197335532742 | epot = -11.5124026883704 | etot = -9.13334912698098 +479000 ekin = 1.47695373952882 | erot = 0.914115348457448 | epot = -11.5244182150791 | etot = -9.13334912709281 +480000 ekin = 1.48439477575485 | erot = 0.932072516620887 | epot = -11.549816419617 | etot = -9.13334912724127 +481000 ekin = 1.50022741217548 | erot = 0.952423999184216 | epot = -11.5860005387809 | etot = -9.13334912742123 +482000 ekin = 1.52172985963465 | erot = 0.974754211846534 | epot = -11.6298331991066 | etot = -9.13334912762538 +483000 ekin = 1.54567018241554 | erot = 0.998770450814832 | epot = -11.6777897610751 | etot = -9.13334912784471 +484000 ekin = 1.56858614723153 | erot = 1.0241976351087 | epot = -11.7261329104078 | etot = -9.13334912806762 +485000 ekin = 1.58707346955154 | erot = 1.05070585623162 | epot = -11.7711284540615 | etot = -9.1333491282783 +486000 ekin = 1.59807103603186 | erot = 1.07788995424715 | epot = -11.8093101187377 | etot = -9.13334912845869 +487000 ekin = 1.59911980804544 | erot = 1.10529931942212 | epot = -11.8377682560593 | etot = -9.1333491285917 +488000 ekin = 1.58856342116781 | erot = 1.13249736396266 | epot = -11.8544099137963 | etot = -9.13334912866581 +489000 ekin = 1.56566142904843 | erot = 1.15911683125853 | epot = -11.8581273889845 | etot = -9.13334912867754 +490000 ekin = 1.53060268554808 | erot = 1.18488502427396 | epot = -11.8488368384543 | etot = -9.13334912863223 +491000 ekin = 1.48443427069631 | erot = 1.20959914016058 | epot = -11.8273825393282 | etot = -9.13334912847127 +492000 ekin = 1.42930345354614 | erot = 1.23291829593421 | epot = -11.7955708778632 | etot = -9.13334912838287 +493000 ekin = 1.36749564145311 | erot = 1.25438544605179 | epot = -11.7552302157793 | etot = -9.13334912827441 +494000 ekin = 1.30137262988227 | erot = 1.27348228002641 | epot = -11.7082040380627 | etot = -9.133349128154 +495000 ekin = 1.23360970817153 | erot = 1.28954660636253 | epot = -11.6565054425604 | etot = -9.13334912802634 +496000 ekin = 1.16375548641149 | erot = 1.30023195608786 | epot = -11.597336620543 | etot = -9.13334917804361 +497000 ekin = 1.02574644939893 | erot = 1.24927230426525 | epot = -11.4083678755046 | etot = -9.13334912184043 +498000 ekin = 1.13339044616149 | erot = 1.24939677704534 | epot = -11.5161363891128 | etot = -9.13334916590599 +499000 ekin = 1.16434762393305 | erot = 1.25864673155132 | epot = -11.5563434800389 | etot = -9.13334912455449 +500000 ekin = 1.16768486506821 | erot = 1.2576934444408 | epot = -11.5587274345822 | etot = -9.13334912507316 +501000 ekin = 1.17559895497582 | erot = 1.25038915442767 | epot = -11.5593372343047 | etot = -9.1333491249012 +502000 ekin = 1.18926606273961 | erot = 1.23784323633194 | epot = -11.5604584237508 | etot = -9.13334912467929 +503000 ekin = 1.20982408114966 | erot = 1.22204157664462 | epot = -11.5652147822324 | etot = -9.13334912443811 +504000 ekin = 1.23811782737063 | erot = 1.20572865378543 | epot = -11.5771956053586 | etot = -9.13334912420251 +505000 ekin = 1.27460966228801 | erot = 1.19199209322219 | epot = -11.5999508795096 | etot = -9.1333491239994 +506000 ekin = 1.31928047819605 | erot = 1.18393687677926 | epot = -11.6365664788287 | etot = -9.1333491238534 +507000 ekin = 1.37157700900509 | erot = 1.18435118386592 | epot = -11.6892773166525 | etot = -9.13334912378151 +508000 ekin = 1.43042502721541 | erot = 1.1954118748155 | epot = -11.7591860258226 | etot = -9.1333491237917 +509000 ekin = 1.49431413372851 | erot = 1.21846596295587 | epot = -11.8461292205661 | etot = -9.1333491238817 +510000 ekin = 1.56143815899979 | erot = 1.25390781315292 | epot = -11.9486950961947 | etot = -9.13334912404201 +511000 ekin = 1.62985405359528 | erot = 1.30115550673861 | epot = -12.0643586845933 | etot = -9.13334912425937 +512000 ekin = 1.69760948238436 | erot = 1.35871536004144 | epot = -12.189673966948 | etot = -9.13334912452224 +513000 ekin = 1.76279412854786 | erot = 1.42431355746588 | epot = -12.320456810837 | etot = -9.13334912482321 +514000 ekin = 1.82349978434223 | erot = 1.49507387317583 | epot = -12.4519227826749 | etot = -9.1333491251568 +515000 ekin = 1.87772649131747 | erot = 1.56773414235918 | epot = -12.5788097591887 | etot = -9.13334912551208 +516000 ekin = 1.92332299298554 | erot = 1.63891274675679 | epot = -12.6955848656063 | etot = -9.13334912586395 +517000 ekin = 1.95805681102128 | erot = 1.70543998933813 | epot = -12.7968459265308 | etot = -9.13334912617134 +518000 ekin = 1.97984991947085 | erot = 1.76473849815031 | epot = -12.8779375440072 | etot = -9.13334912638607 +519000 ekin = 1.98711819296778 | erot = 1.81518192784685 | epot = -12.9356492472837 | etot = -9.1333491264691 +520000 ekin = 1.97908911077294 | erot = 1.85632478174878 | epot = -12.9687630189323 | etot = -9.13334912641058 +521000 ekin = 1.95594858056491 | erot = 1.8889276079652 | epot = -12.9782253147548 | etot = -9.13334912622471 +522000 ekin = 1.91881161738285 | erot = 1.9147558223734 | epot = -12.9669165657056 | etot = -9.13334912594938 +523000 ekin = 1.86954045343398 | erot = 1.93620351350197 | epot = -12.93909309257 | etot = -9.13334912563406 +524000 ekin = 1.8104733218181 | erot = 1.9558227102207 | epot = -12.8996451573689 | etot = -9.13334912533007 +525000 ekin = 1.74413482435815 | erot = 1.97582576721553 | epot = -12.8533097166586 | etot = -9.1333491250849 +526000 ekin = 1.67297434025038 | erot = 1.99761678040426 | epot = -12.8039402455911 | etot = -9.13334912493644 +527000 ekin = 1.59916865616304 | erot = 2.02141684187611 | epot = -12.7539346229441 | etot = -9.133349124905 +528000 ekin = 1.52452149634748 | erot = 2.04605877912595 | epot = -12.7039294004604 | etot = -9.13334912498693 +529000 ekin = 1.4504814163811 | erot = 2.06903286947822 | epot = -12.6528634110099 | etot = -9.13334912515059 +530000 ekin = 1.37827485203411 | erot = 2.08683821123111 | epot = -12.5984621886047 | etot = -9.13334912533946 +531000 ekin = 1.30911544825195 | erot = 2.09562136598219 | epot = -12.5380859397189 | etot = -9.13334912548476 +532000 ekin = 1.24441932206898 | erot = 2.09198653946324 | epot = -12.4697549870569 | etot = -9.13334912552464 +533000 ekin = 1.18594679653143 | erot = 2.07377924595515 | epot = -12.3930751679089 | etot = -9.13334912542228 +534000 ekin = 1.13581312461343 | erot = 2.04062941960209 | epot = -12.3097916693922 | etot = -9.13334912517671 +535000 ekin = 1.09635528031359 | erot = 1.99411201499583 | epot = -12.2238164201305 | etot = -9.13334912482111 +536000 ekin = 1.06988655695511 | erot = 1.93750945181444 | epot = -12.1407451331814 | etot = -9.13334912441183 +537000 ekin = 1.05839509271139 | erot = 1.87547351818609 | epot = -12.067217734889 | etot = -9.13334912399155 +538000 ekin = 1.06323891385367 | erot = 1.8133142469846 | epot = -12.0099022845153 | etot = -9.13334912367703 +539000 ekin = 1.08487929969803 | erot = 1.75562392314644 | epot = -11.9738523463361 | etot = -9.13334912349166 +540000 ekin = 1.12268189022786 | erot = 1.70611667318395 | epot = -11.9621476868843 | etot = -9.13334912347248 +541000 ekin = 1.17481105395673 | erot = 1.66717481230729 | epot = -11.9753349899007 | etot = -9.13334912363666 +542000 ekin = 1.23824417790755 | erot = 1.63956314455092 | epot = -12.0111564464361 | etot = -9.13334912397767 +543000 ekin = 1.30892832431888 | erot = 1.62236761446567 | epot = -12.0646450632456 | etot = -9.13334912446102 +544000 ekin = 1.38208514507386 | erot = 1.61318872881507 | epot = -12.1286229989176 | etot = -9.13334912502866 +545000 ekin = 1.45263801175973 | erot = 1.60857948401639 | epot = -12.1945666213809 | etot = -9.13334912560476 +546000 ekin = 1.51570974605503 | erot = 1.60467377472855 | epot = -12.2537326468924 | etot = -9.13334912610883 +547000 ekin = 1.56711452712105 | erot = 1.5978880038179 | epot = -12.2983516574116 | etot = -9.13334912647268 +548000 ekin = 1.60376221827936 | erot = 1.58554162816907 | epot = -12.3226529731024 | etot = -9.13334912665393 +549000 ekin = 1.62391041626163 | erot = 1.56625626421581 | epot = -12.3235158071214 | etot = -9.13334912664393 +550000 ekin = 1.62723358008958 | erot = 1.54012357329004 | epot = -12.3007062798231 | etot = -9.13334912644349 +551000 ekin = 1.61471889891675 | erot = 1.50851459571133 | epot = -12.2565826207707 | etot = -9.13334912614266 +552000 ekin = 1.58843016682431 | erot = 1.47348936384652 | epot = -12.195268656439 | etot = -9.13334912576819 +553000 ekin = 1.5512009811002 | erot = 1.43753302719441 | epot = -12.1220831336622 | etot = -9.13334912536755 +554000 ekin = 1.50631636213267 | erot = 1.4031875532353 | epot = -12.0428530403443 | etot = -9.13334912497632 +555000 ekin = 1.45722878986597 | erot = 1.37279698200258 | epot = -11.9633748964865 | etot = -9.13334912461799 +556000 ekin = 1.40732293285248 | erot = 1.34837590639291 | epot = -11.88904796355 | etot = -9.13334912430461 +557000 ekin = 1.35973750772925 | erot = 1.3315770703911 | epot = -11.8246637021615 | etot = -9.13334912404111 +558000 ekin = 1.31723590732991 | erot = 1.32371628032827 | epot = -11.7743013114881 | etot = -9.13334912382991 +559000 ekin = 1.28211028309157 | erot = 1.32580526483769 | epot = -11.7412646716038 | etot = -9.13334912367457 +560000 ekin = 1.25610590404874 | erot = 1.33855626265837 | epot = -11.7280112902885 | etot = -9.13334912358135 +561000 ekin = 1.24035844263297 | erot = 1.36234138770184 | epot = -11.7360489538933 | etot = -9.13334912355851 +562000 ekin = 1.23534624012624 | erot = 1.39711468447221 | epot = -11.7658100482125 | etot = -9.13334912361409 +563000 ekin = 1.24087113988399 | erot = 1.44233150297995 | epot = -11.8165517666127 | etot = -9.13334912374876 +564000 ekin = 1.25609129143005 | erot = 1.49691875867199 | epot = -11.8863591740536 | etot = -9.13334912395155 +565000 ekin = 1.2796301584255 | erot = 1.55937933470603 | epot = -11.972358617318 | etot = -9.13334912418645 +566000 ekin = 1.30976945418403 | erot = 1.62795664725485 | epot = -12.0710752258852 | etot = -9.13334912444628 +567000 ekin = 1.34469873511273 | erot = 1.70073738336314 | epot = -12.1787852431648 | etot = -9.13334912468897 +568000 ekin = 1.38275779930725 | erot = 1.77591787229441 | epot = -12.2920247965046 | etot = -9.13334912490297 +569000 ekin = 1.4226029414226 | erot = 1.85183127901131 | epot = -12.4077833455266 | etot = -9.1333491250927 +570000 ekin = 1.46311433096011 | erot = 1.92670412003824 | epot = -12.5231675763641 | etot = -9.13334912536576 +571000 ekin = 1.50327753328895 | erot = 1.99853100879653 | epot = -12.6351576677648 | etot = -9.13334912567935 +572000 ekin = 1.54192966726684 | erot = 2.06497613729043 | epot = -12.7402549304304 | etot = -9.13334912587309 +573000 ekin = 1.57823855407023 | erot = 2.12427016695884 | epot = -12.8358578469846 | etot = -9.13334912595553 +574000 ekin = 1.61207502224351 | erot = 2.17570201380467 | epot = -12.9211261619166 | etot = -9.13334912586839 +575000 ekin = 1.64402582173823 | erot = 2.22028441014227 | epot = -12.9976593575043 | etot = -9.13334912562384 +576000 ekin = 1.67538587678429 | erot = 2.26042238856638 | epot = -13.0691573906398 | etot = -9.13334912528911 +577000 ekin = 1.70789209379029 | erot = 2.29915883242772 | epot = -13.1404000511839 | etot = -9.1333491249659 +578000 ekin = 1.74326819508472 | erot = 2.33909725076652 | epot = -13.2157145705981 | etot = -9.13334912474687 +579000 ekin = 1.7827223183835 | erot = 2.38182643842429 | epot = -13.2978978815009 | etot = -9.13334912469309 +580000 ekin = 1.82652189373004 | erot = 2.42751679139928 | epot = -13.3873878099607 | etot = -9.13334912483141 +581000 ekin = 1.87370675175411 | erot = 2.47480205694032 | epot = -13.4818579338668 | etot = -9.13334912517237 +582000 ekin = 1.92197052578507 | erot = 2.52092715153303 | epot = -13.5762468029763 | etot = -9.13334912565824 +583000 ekin = 1.96774925896911 | erot = 2.56227660801606 | epot = -13.6633749932238 | etot = -9.13334912623863 +584000 ekin = 2.00657374540242 | erot = 2.59498886542731 | epot = -13.7349117376481 | etot = -9.13334912681841 +585000 ekin = 2.03371871575722 | erot = 2.61566274200203 | epot = -13.7827305850397 | etot = -9.13334912728048 +586000 ekin = 2.04507827703309 | erot = 2.62214006251279 | epot = -13.8005674670606 | etot = -9.13334912751474 +587000 ekin = 2.03806243485681 | erot = 2.61411994888867 | epot = -13.7855315112034 | etot = -9.13334912745792 +588000 ekin = 2.01223115184381 | erot = 2.59335030111902 | epot = -13.7389305800864 | etot = -9.13334912712354 +589000 ekin = 1.96942837554574 | erot = 2.56324673362673 | epot = -13.6660242357749 | etot = -9.13334912660243 +590000 ekin = 1.91334419958977 | erot = 2.52801524733261 | epot = -13.5747085729524 | etot = -9.13334912603005 +591000 ekin = 1.8486538333072 | erot = 2.49158313368731 | epot = -13.4735860925282 | etot = -9.1333491255337 +592000 ekin = 1.78006004419711 | erot = 2.45674050608303 | epot = -13.3701496754634 | etot = -9.13334912518328 +593000 ekin = 1.71159279762265 | erot = 2.42478693109097 | epot = -13.2697288536906 | etot = -9.13334912497694 +594000 ekin = 1.64634946405468 | erot = 2.39569805901288 | epot = -13.1753966479367 | etot = -9.1333491248691 +595000 ekin = 1.58659479949042 | erot = 2.3685443255726 | epot = -13.0884882498803 | etot = -9.13334912481725 +596000 ekin = 1.53398103551517 | erot = 2.34182175785605 | epot = -13.0091519181797 | etot = -9.13334912480847 +597000 ekin = 1.4896944162268 | erot = 2.31355286210882 | epot = -12.936596403185 | etot = -9.13334912484939 +598000 ekin = 1.45449014890496 | erot = 2.28129539496237 | epot = -12.8691346688077 | etot = -9.13334912494036 +599000 ekin = 1.42868283605997 | erot = 2.24230571380088 | epot = -12.8043376749196 | etot = -9.13334912505876 +600000 ekin = 1.41215819512801 | erot = 2.19421771509534 | epot = -12.7397250351187 | etot = -9.13334912489538 +601000 ekin = 1.40437980063629 | erot = 2.13675092848644 | epot = -12.6744798541813 | etot = -9.1333491250586 +602000 ekin = 1.40442466853112 | erot = 2.06863595764755 | epot = -12.6064097512949 | etot = -9.13334912511623 +603000 ekin = 1.41112302449405 | erot = 1.98998056957968 | epot = -12.5344527191431 | etot = -9.13334912506935 +604000 ekin = 1.42310135151954 | erot = 1.90274524323251 | epot = -12.4591957196945 | etot = -9.13334912494249 +605000 ekin = 1.43883447822283 | erot = 1.81030632011497 | epot = -12.3824899231074 | etot = -9.13334912476965 +606000 ekin = 1.45673760094997 | erot = 1.71684240505229 | epot = -12.3069291305841 | etot = -9.13334912458189 +607000 ekin = 1.47529863712971 | erot = 1.62672298753391 | epot = -12.2353707490645 | etot = -9.13334912440092 +608000 ekin = 1.49323166610194 | erot = 1.54399943869403 | epot = -12.1705802290343 | etot = -9.13334912423836 +609000 ekin = 1.5096125661562 | erot = 1.47208306434206 | epot = -12.115044754606 | etot = -9.13334912410772 +610000 ekin = 1.52396039431241 | erot = 1.41350705715335 | epot = -12.0708165754585 | etot = -9.13334912399274 +611000 ekin = 1.53622860047036 | erot = 1.3699244374139 | epot = -12.0395021618062 | etot = -9.13334912392191 +612000 ekin = 1.54668536626181 | erot = 1.34205362873153 | epot = -12.0220881189018 | etot = -9.13334912390848 +613000 ekin = 1.55571309695671 | erot = 1.32960894336099 | epot = -12.0186711642871 | etot = -9.13334912396935 +614000 ekin = 1.56356369221744 | erot = 1.33131277562655 | epot = -12.0282255919628 | etot = -9.13334912411877 +615000 ekin = 1.57013881826736 | erot = 1.34494539761822 | epot = -12.048433340221 | etot = -9.13334912433545 +616000 ekin = 1.57485681904016 | erot = 1.36757312206296 | epot = -12.0757790657592 | etot = -9.13334912465612 +617000 ekin = 1.57672646781345 | erot = 1.39546251366801 | epot = -12.1055381065021 | etot = -9.13334912502063 +618000 ekin = 1.57456346737962 | erot = 1.42448013453604 | epot = -12.1323927272915 | etot = -9.13334912537588 +619000 ekin = 1.56732946470294 | erot = 1.45059208152824 | epot = -12.1512706718915 | etot = -9.1333491256603 +620000 ekin = 1.55451321754076 | erot = 1.47039334455628 | epot = -12.1582556879148 | etot = -9.13334912581774 +621000 ekin = 1.53644782338588 | erot = 1.48161304591014 | epot = -12.1514099951073 | etot = -9.13334912581127 +622000 ekin = 1.51447783518566 | erot = 1.48347710481991 | epot = -12.1313040656385 | etot = -9.13334912563293 +623000 ekin = 1.49092960733246 | erot = 1.47683215248968 | epot = -12.1011108851291 | etot = -9.13334912530692 +624000 ekin = 1.46886130170239 | erot = 1.46422198591643 | epot = -12.0664324125277 | etot = -9.13334912490889 +625000 ekin = 1.45155188812839 | erot = 1.44918251594374 | epot = -12.0340835285544 | etot = -9.13334912448225 +626000 ekin = 1.44224748158087 | erot = 1.4353339959185 | epot = -12.0109306015706 | etot = -9.13334912407122 +627000 ekin = 1.44381530880132 | erot = 1.42638005354872 | epot = -12.0035444860845 | etot = -9.1333491237345 +628000 ekin = 1.45833081620235 | erot = 1.42560824875323 | epot = -12.0172881884922 | etot = -9.13334912353658 +629000 ekin = 1.48676985537149 | erot = 1.43535417577217 | epot = -12.0554731546308 | etot = -9.13334912348712 +630000 ekin = 1.528664170492 | erot = 1.4568918451359 | epot = -12.1189051392527 | etot = -9.13334912362481 +631000 ekin = 1.58193413338957 | erot = 1.49015054897711 | epot = -12.2054338063838 | etot = -9.13334912401709 +632000 ekin = 1.64234851055675 | erot = 1.53357750659073 | epot = -12.3092751416891 | etot = -9.13334912454161 +633000 ekin = 1.70466841197052 | erot = 1.58426390210257 | epot = -12.4222814392219 | etot = -9.13334912514886 +634000 ekin = 1.76318354699381 | erot = 1.63860587790759 | epot = -12.535138550635 | etot = -9.13334912573357 +635000 ekin = 1.8124262503481 | erot = 1.69306627320837 | epot = -12.638841649741 | etot = -9.13334912618454 +636000 ekin = 1.84805557838161 | erot = 1.74492785470264 | epot = -12.7263325594983 | etot = -9.13334912641409 +637000 ekin = 1.86755595284793 | erot = 1.79286465559443 | epot = -12.7937697348522 | etot = -9.13334912640983 +638000 ekin = 1.87047357468866 | erot = 1.83697965057618 | epot = -12.8408023514712 | etot = -9.13334912620637 +639000 ekin = 1.85817220593381 | erot = 1.87849437006827 | epot = -12.8700157018828 | etot = -9.13334912588074 +640000 ekin = 1.83325502875035 | erot = 1.91930247136817 | epot = -12.885906625631 | etot = -9.13334912551248 +641000 ekin = 1.79889805051669 | erot = 1.96149522932472 | epot = -12.8937424049988 | etot = -9.13334912515733 +642000 ekin = 1.75833330345023 | erot = 2.0070145451738 | epot = -12.8986969734783 | etot = -9.13334912485424 +643000 ekin = 1.7145240073878 | erot = 2.05742054585298 | epot = -12.9052936778359 | etot = -9.1333491245951 +644000 ekin = 1.67006045206809 | erot = 2.11379950766841 | epot = -12.9172090841662 | etot = -9.13334912442973 +645000 ekin = 1.62710169193889 | erot = 2.17652829047939 | epot = -12.9369791067753 | etot = -9.13334912435698 +646000 ekin = 1.58731920571272 | erot = 2.24499987972462 | epot = -12.9656682098071 | etot = -9.13334912436974 +647000 ekin = 1.5519287985018 | erot = 2.31774723145838 | epot = -13.0030251544523 | etot = -9.13334912449209 +648000 ekin = 1.52155547404621 | erot = 2.3921684940519 | epot = -13.0470730928258 | etot = -9.13334912472772 +649000 ekin = 1.49615701172682 | erot = 2.46459269466547 | epot = -13.0940988314671 | etot = -9.13334912507481 +650000 ekin = 1.47495820408236 | erot = 2.53042613107603 | epot = -13.138733460677 | etot = -9.1333491255186 +651000 ekin = 1.4564475827599 | erot = 2.58442104122353 | epot = -13.1742177500108 | etot = -9.13334912602733 +652000 ekin = 1.43848054670156 | erot = 2.62109720356034 | epot = -13.1929268768081 | etot = -9.13334912654621 +653000 ekin = 1.41853538646776 | erot = 2.63533318879173 | epot = -13.1872177022564 | etot = -9.1333491269969 +654000 ekin = 1.39414099594694 | erot = 2.62311445987691 | epot = -13.1506045831147 | etot = -9.13334912729084 +655000 ekin = 1.36342278664523 | erot = 2.58232798191781 | epot = -13.0790998958933 | etot = -9.13334912733024 +656000 ekin = 1.32754554559948 | erot = 2.51343997306954 | epot = -12.9743346448116 | etot = -9.13334912614261 +657000 ekin = 1.07738759791682 | erot = 2.44669612964251 | epot = -12.6574327807916 | etot = -9.13334905323232 +658000 ekin = 1.00652014230921 | erot = 2.49084781648346 | epot = -12.6307170433487 | etot = -9.13334908455601 +659000 ekin = 1.07240085018084 | erot = 2.42929901832081 | epot = -12.6350489837861 | etot = -9.1333491152845 +660000 ekin = 1.09381648981083 | erot = 2.30102308262149 | epot = -12.5281886879259 | etot = -9.13334911549354 +661000 ekin = 1.11701334338237 | erot = 2.16959631554663 | epot = -12.4199587738214 | etot = -9.13334911489242 +662000 ekin = 1.14263894058173 | erot = 2.04231481246177 | epot = -12.3183028674908 | etot = -9.13334911444725 +663000 ekin = 1.17093665277224 | erot = 1.92510458370076 | epot = -12.2293903506475 | etot = -9.13334911417454 +664000 ekin = 1.20146324496915 | erot = 1.8220700951119 | epot = -12.1568824541682 | etot = -9.13334911408712 +665000 ekin = 1.23289032448006 | erot = 1.73564836427905 | epot = -12.1018878027985 | etot = -9.13334911403939 +666000 ekin = 1.2634046445521 | erot = 1.66702592668336 | epot = -12.0637796854973 | etot = -9.13334911426185 +667000 ekin = 1.29102574814559 | erot = 1.61488086820582 | epot = -12.0392557309127 | etot = -9.13334911456134 +668000 ekin = 1.31376054134881 | erot = 1.57649712773753 | epot = -12.0236067839909 | etot = -9.13334911490453 +669000 ekin = 1.3298940456542 | erot = 1.54828621181595 | epot = -12.011529372697 | etot = -9.13334911522682 +670000 ekin = 1.33826340890721 | erot = 1.5264084479743 | epot = -11.9980209723649 | etot = -9.13334911548336 +671000 ekin = 1.33847461323328 | erot = 1.50724764864746 | epot = -11.9790713775201 | etot = -9.13334911563934 +672000 ekin = 1.33101969554674 | erot = 1.4878130613914 | epot = -11.952181872615 | etot = -9.13334911567686 +673000 ekin = 1.31737035051182 | erot = 1.46610228052969 | epot = -11.9168217466015 | etot = -9.13334911555997 +674000 ekin = 1.299925217982 | erot = 1.44131241760688 | epot = -11.8745867509632 | etot = -9.13334911537436 +675000 ekin = 1.28129254582506 | erot = 1.41347048294476 | epot = -11.828112143904 | etot = -9.13334911513414 +676000 ekin = 1.26413925333698 | erot = 1.38336835396547 | epot = -11.7808567221864 | etot = -9.13334911488393 +677000 ekin = 1.25080949629915 | erot = 1.35227525692454 | epot = -11.7364338679129 | etot = -9.1333491146892 +678000 ekin = 1.2424032588376 | erot = 1.32122246363687 | epot = -11.6969748370303 | etot = -9.13334911455584 +679000 ekin = 1.23935164124574 | erot = 1.29124446461166 | epot = -11.6639452203543 | etot = -9.13334911449693 +680000 ekin = 1.24151057851449 | erot = 1.26358348831428 | epot = -11.6384431811727 | etot = -9.13334911434394 +681000 ekin = 1.24810791985032 | erot = 1.23998966300598 | epot = -11.62144669732 | etot = -9.13334911446373 +682000 ekin = 1.25738088472151 | erot = 1.22073219170914 | epot = -11.6114621910585 | etot = -9.13334911462782 +683000 ekin = 1.26715254863656 | erot = 1.20554909695297 | epot = -11.6060507603977 | etot = -9.13334911480812 +684000 ekin = 1.2752193688386 | erot = 1.19392995257013 | epot = -11.6024984363854 | etot = -9.13334911497663 +685000 ekin = 1.27965818657545 | erot = 1.18525667281522 | epot = -11.5982639744926 | etot = -9.13334911510194 +686000 ekin = 1.27906445706152 | erot = 1.17887846191265 | epot = -11.5912920341632 | etot = -9.13334911518902 +687000 ekin = 1.2726826175359 | erot = 1.17407129022586 | epot = -11.58010302302 | etot = -9.13334911525825 +688000 ekin = 1.26041914406282 | erot = 1.1700760478386 | epot = -11.5638443071276 | etot = -9.1333491152262 +689000 ekin = 1.24287938495211 | erot = 1.16656725574678 | epot = -11.5427957558543 | etot = -9.13334911515544 +690000 ekin = 1.22118240404644 | erot = 1.16336387131462 | epot = -11.5178953904187 | etot = -9.13334911505765 +691000 ekin = 1.19679867225082 | erot = 1.16037339233329 | epot = -11.4905211795285 | etot = -9.13334911494444 +692000 ekin = 1.17139142555397 | erot = 1.15758648593257 | epot = -11.4623270263125 | etot = -9.13334911482593 +693000 ekin = 1.14685376597261 | erot = 1.1551923286753 | epot = -11.4353952091868 | etot = -9.13334911453894 +694000 ekin = 1.12537035278758 | erot = 1.15368599836399 | epot = -11.4124054656026 | etot = -9.13334911445106 +695000 ekin = 1.10824764597567 | erot = 1.15324052660636 | epot = -11.3948372869626 | etot = -9.13334911438055 +696000 ekin = 1.09641524899228 | erot = 1.15407441364761 | epot = -11.3838387769728 | etot = -9.13334911433286 +697000 ekin = 1.0904070695986 | erot = 1.15645735234538 | epot = -11.3802135362596 | etot = -9.13334911431564 +698000 ekin = 1.09030542376286 | erot = 1.16063392710768 | epot = -11.3842884651973 | etot = -9.13334911432678 +699000 ekin = 1.09552536141978 | erot = 1.16669639941913 | epot = -11.3955708751994 | etot = -9.13334911436046 +700000 ekin = 1.1052737980317 | erot = 1.17478862115996 | epot = -11.4134115336258 | etot = -9.13334911443418 +701000 ekin = 1.11851271408066 | erot = 1.18492470948297 | epot = -11.4367865380862 | etot = -9.13334911452258 +702000 ekin = 1.13395549372637 | erot = 1.19694667251813 | epot = -11.4642512808728 | etot = -9.13334911462828 +703000 ekin = 1.15018285433147 | erot = 1.21057055971496 | epot = -11.4941025287891 | etot = -9.13334911474272 +704000 ekin = 1.16576673457706 | erot = 1.22535908060261 | epot = -11.5244749300354 | etot = -9.13334911485575 +705000 ekin = 1.17938915503319 | erot = 1.24076765314193 | epot = -11.5535059231314 | etot = -9.13334911495629 +706000 ekin = 1.18994261306167 | erot = 1.25622348494748 | epot = -11.579515213043 | etot = -9.13334911503388 +707000 ekin = 1.19660107195369 | erot = 1.27122780267454 | epot = -11.601177989708 | etot = -9.13334911507973 +708000 ekin = 1.19885615186576 | erot = 1.28546332267785 | epot = -11.617668589632 | etot = -9.13334911508841 +709000 ekin = 1.1965198150939 | erot = 1.29888532038554 | epot = -11.628754250538 | etot = -9.13334911505853 +710000 ekin = 1.18969957497071 | erot = 1.31177606554453 | epot = -11.6348247555083 | etot = -9.13334911499308 +711000 ekin = 1.17875387602807 | erot = 1.32474791483134 | epot = -11.6368509057591 | etot = -9.13334911489969 +712000 ekin = 1.16423391783875 | erot = 1.33868945229183 | epot = -11.6362724849197 | etot = -9.13334911478913 +713000 ekin = 1.14681758773094 | erot = 1.35466305350686 | epot = -11.6348297559143 | etot = -9.1333491146765 +714000 ekin = 1.12724173590673 | erot = 1.37373509013708 | epot = -11.6343259406199 | etot = -9.13334911457606 +715000 ekin = 1.10624050749987 | erot = 1.39681075797293 | epot = -11.6364003799747 | etot = -9.13334911450186 +716000 ekin = 1.08449847088997 | erot = 1.42446438143983 | epot = -11.6423119667947 | etot = -9.13334911446493 +717000 ekin = 1.062625867303 | erot = 1.45678801962439 | epot = -11.6527630013996 | etot = -9.13334911447222 +718000 ekin = 1.04116056517795 | erot = 1.49328580498299 | epot = -11.667795484685 | etot = -9.13334911452401 +719000 ekin = 1.02059756446694 | erot = 1.53283565405871 | epot = -11.6867823331394 | etot = -9.13334911461372 +720000 ekin = 1.0014427609137 | erot = 1.57373478107053 | epot = -11.7085266567121 | etot = -9.13334911472792 +721000 ekin = 0.984282698239887 | erot = 1.61383653730308 | epot = -11.7314683503902 | etot = -9.13334911484722 +722000 ekin = 0.969856334574209 | erot = 1.65076935457979 | epot = -11.7539748041074 | etot = -9.13334911495343 +723000 ekin = 0.95910907409578 | erot = 1.68219090540018 | epot = -11.7746490945164 | etot = -9.1333491150204 +724000 ekin = 0.953206498551931 | erot = 1.70610525279512 | epot = -11.7926608663832 | etot = -9.13334911503619 +725000 ekin = 0.953487871458107 | erot = 1.72112406444521 | epot = -11.8079610509 | etot = -9.13334911499673 +726000 ekin = 0.961348420448078 | erot = 1.7266421875565 | epot = -11.8213397229149 | etot = -9.13334911491036 +727000 ekin = 0.978055186998605 | erot = 1.72290320032085 | epot = -11.8343075021142 | etot = -9.13334911479471 +728000 ekin = 1.00452582497582 | erot = 1.71095374106527 | epot = -11.8488286807127 | etot = -9.13334911467165 +729000 ekin = 1.04110137579789 | erot = 1.69252215340265 | epot = -11.8669726437678 | etot = -9.13334911456729 +730000 ekin = 1.08735958690186 | erot = 1.66981008957452 | epot = -11.8905187909812 | etot = -9.13334911450487 +731000 ekin = 1.14200418374912 | erot = 1.64524141705526 | epot = -11.9205947153065 | etot = -9.13334911450213 +732000 ekin = 1.20285318014081 | erot = 1.62119095712685 | epot = -11.9573932518376 | etot = -9.13334911456996 +733000 ekin = 1.26692596391318 | erot = 1.59976528909515 | epot = -12.0000403677099 | etot = -9.13334911470158 +734000 ekin = 1.33064406417848 | erot = 1.5825428988019 | epot = -12.0465360778876 | etot = -9.13334911490722 +735000 ekin = 1.39013484388352 | erot = 1.57032898632949 | epot = -12.0938129453713 | etot = -9.13334911515826 +736000 ekin = 1.44157509139475 | erot = 1.56317476788337 | epot = -12.1380989747049 | etot = -9.13334911542673 +737000 ekin = 1.48157845589651 | erot = 1.56044545881246 | epot = -12.1753730303849 | etot = -9.13334911567597 +738000 ekin = 1.50757504378036 | erot = 1.56100911666817 | epot = -12.2019332763157 | etot = -9.13334911586718 +739000 ekin = 1.51813561812383 | erot = 1.56352092529265 | epot = -12.2150056593813 | etot = -9.13334911596481 +740000 ekin = 1.51318914849343 | erot = 1.56675183784834 | epot = -12.2132901022861 | etot = -9.13334911594438 +741000 ekin = 1.49408865830186 | erot = 1.56989906103806 | epot = -12.1973368351381 | etot = -9.13334911579818 +742000 ekin = 1.46350061535747 | erot = 1.5728002570046 | epot = -12.1696499879022 | etot = -9.13334911554011 +743000 ekin = 1.42512524134019 | erot = 1.57593310600514 | epot = -12.1344074625113 | etot = -9.133349115166 +744000 ekin = 1.3833848758548 | erot = 1.58054361278093 | epot = -12.0972776034317 | etot = -9.13334911479593 +745000 ekin = 1.34281951274205 | erot = 1.5882358284043 | epot = -12.0644044556002 | etot = -9.13334911445384 +746000 ekin = 1.30747334765641 | erot = 1.60047096980676 | epot = -12.0412934316593 | etot = -9.13334911419612 +747000 ekin = 1.28046646005764 | erot = 1.61821768665688 | epot = -12.0320332608056 | etot = -9.13334911409104 +748000 ekin = 1.26367955924 | erot = 1.64132893143407 | epot = -12.0383576048422 | etot = -9.13334911416815 +749000 ekin = 1.2574293442043 | erot = 1.66831440024512 | epot = -12.0590928588854 | etot = -9.13334911443597 +750000 ekin = 1.26047795508285 | erot = 1.6962844861488 | epot = -12.0901115560805 | etot = -9.13334911484889 +751000 ekin = 1.27026186447622 | erot = 1.72133386886176 | epot = -12.1249448486758 | etot = -9.13334911533786 +752000 ekin = 1.28339547086858 | erot = 1.73919075506032 | epot = -12.1559353417357 | etot = -9.13334911580678 +753000 ekin = 1.2963595746712 | erot = 1.74596876192164 | epot = -12.1756774528099 | etot = -9.13334911621709 +754000 ekin = 1.3059915874138 | erot = 1.73885024063525 | epot = -12.1781909444351 | etot = -9.13334911638605 +755000 ekin = 1.31024888116544 | erot = 1.7168351146831 | epot = -12.1604331121877 | etot = -9.13334911633919 +756000 ekin = 1.30846938321887 | erot = 1.68097972249687 | epot = -12.1227982218053 | etot = -9.13334911608958 +757000 ekin = 1.30124985041718 | erot = 1.63419006476544 | epot = -12.0687890308696 | etot = -9.13334911568699 +758000 ekin = 1.29019641090838 | erot = 1.58073563388972 | epot = -12.0042811600002 | etot = -9.13334911520213 +759000 ekin = 1.27761222227934 | erot = 1.52554636406397 | epot = -11.9365077010399 | etot = -9.13334911469657 +760000 ekin = 1.26609069507073 | erot = 1.4734869303843 | epot = -11.8729267397118 | etot = -9.13334911425681 +761000 ekin = 1.25808964011953 | erot = 1.42869550462328 | epot = -11.8201342586644 | etot = -9.13334911392157 +762000 ekin = 1.25572222200879 | erot = 1.39407442311085 | epot = -11.7831457588663 | etot = -9.13334911374665 +763000 ekin = 1.26054534570068 | erot = 1.37090045943868 | epot = -11.764794918833 | etot = -9.1333491136936 +764000 ekin = 1.27353435440278 | erot = 1.35887199085961 | epot = -11.765755459052 | etot = -9.13334911378957 +765000 ekin = 1.2949668260023 | erot = 1.35616457697726 | epot = -11.7844805169704 | etot = -9.13334911399081 +766000 ekin = 1.32454629042533 | erot = 1.35977679502324 | epot = -11.8176721997097 | etot = -9.13334911426109 +767000 ekin = 1.36163954272201 | erot = 1.3661863222321 | epot = -11.861174979507 | etot = -9.13334911455294 +768000 ekin = 1.40531019892957 | erot = 1.37181010082622 | epot = -11.9104694145828 | etot = -9.13334911482705 +769000 ekin = 1.45446512869437 | erot = 1.37353498050302 | epot = -11.961349224236 | etot = -9.13334911503857 +770000 ekin = 1.50793050152716 | erot = 1.36921125648765 | epot = -12.0104908732492 | etot = -9.13334911523436 +771000 ekin = 1.5638961669376 | erot = 1.35775090659989 | epot = -12.0549961887936 | etot = -9.1333491152561 +772000 ekin = 1.62113703504958 | erot = 1.33970323503865 | epot = -12.094189385275 | etot = -9.13334911518681 +773000 ekin = 1.67872851569995 | erot = 1.317029829878 | epot = -12.1291074606382 | etot = -9.13334911506024 +774000 ekin = 1.73569257109284 | erot = 1.29264163249231 | epot = -12.1616833185055 | etot = -9.13334911492038 +775000 ekin = 1.79085656134002 | erot = 1.26988000050848 | epot = -12.194085676658 | etot = -9.1333491148095 +776000 ekin = 1.84276100468616 | erot = 1.25197534036964 | epot = -12.2280854598125 | etot = -9.1333491147567 +777000 ekin = 1.88967118604117 | erot = 1.24159765890511 | epot = -12.2646179597164 | etot = -9.13334911477014 +778000 ekin = 1.92971622261019 | erot = 1.24057583213674 | epot = -12.3036411695857 | etot = -9.13334911483877 +779000 ekin = 1.96113164255194 | erot = 1.24980912492691 | epot = -12.3442898824175 | etot = -9.13334911493862 +780000 ekin = 1.98254203386542 | erot = 1.26932045666364 | epot = -12.3852116055708 | etot = -9.13334911504177 +781000 ekin = 1.99321406405968 | erot = 1.29840823518112 | epot = -12.4249714143686 | etot = -9.13334911512778 +782000 ekin = 1.99321095941016 | erot = 1.33580885491735 | epot = -12.4623689295136 | etot = -9.13334911518613 +783000 ekin = 1.98342491293678 | erot = 1.37983642298119 | epot = -12.4966104511338 | etot = -9.13334911521582 +784000 ekin = 1.96551238430177 | erot = 1.42849371621078 | epot = -12.5273552156807 | etot = -9.13334911516811 +785000 ekin = 1.94195910112175 | erot = 1.47961348821713 | epot = -12.5549217044983 | etot = -9.13334911515939 +786000 ekin = 1.91549982326227 | erot = 1.53087711626691 | epot = -12.5797260546635 | etot = -9.13334911513429 +787000 ekin = 1.88902915933248 | erot = 1.57997565975775 | epot = -12.6023539341816 | etot = -9.13334911509139 +788000 ekin = 1.8655374655416 | erot = 1.62478646025336 | epot = -12.6236730408307 | etot = -9.13334911503573 +789000 ekin = 1.84793067284303 | erot = 1.66350572426683 | epot = -12.6447855120723 | etot = -9.13334911496242 +790000 ekin = 1.83884831412254 | erot = 1.69477325871971 | epot = -12.6669706877348 | etot = -9.13334911489259 +791000 ekin = 1.84038435201585 | erot = 1.71768127848849 | epot = -12.6914147453579 | etot = -9.13334911485354 +792000 ekin = 1.85374621231349 | erot = 1.73169683790756 | epot = -12.7187921650971 | etot = -9.13334911487601 +793000 ekin = 1.8789217872984 | erot = 1.73653576924597 | epot = -12.7488066715285 | etot = -9.13334911498412 +794000 ekin = 1.91440510045612 | erot = 1.73204169928402 | epot = -12.7797959149171 | etot = -9.13334911517698 +795000 ekin = 1.95726697872637 | erot = 1.71818976217901 | epot = -12.8088058563243 | etot = -9.13334911541889 +796000 ekin = 2.00360851779882 | erot = 1.69525335459694 | epot = -12.8322109880418 | etot = -9.13334911564608 +797000 ekin = 2.04914358120617 | erot = 1.66405946742404 | epot = -12.8465521644182 | etot = -9.13334911578802 +798000 ekin = 2.08995546227648 | erot = 1.62623745953124 | epot = -12.8495420376086 | etot = -9.1333491158009 +799000 ekin = 2.12309292251377 | erot = 1.58427028116865 | epot = -12.8407123193673 | etot = -9.13334911568487 +800000 ekin = 2.14682990847639 | erot = 1.5412613855995 | epot = -12.821440409556 | etot = -9.13334911548006 +801000 ekin = 2.16058282772835 | erot = 1.50048202047673 | epot = -12.7944139634492 | etot = -9.13334911524412 +802000 ekin = 2.16461511109456 | erot = 1.46486615503426 | epot = -12.7628303811574 | etot = -9.13334911502858 +803000 ekin = 2.15969104316506 | erot = 1.43661335442589 | epot = -12.7296535124577 | etot = -9.13334911486671 +804000 ekin = 2.14679128687906 | erot = 1.41698988508608 | epot = -12.6971302867224 | etot = -9.1333491147573 +805000 ekin = 2.12692065943943 | erot = 1.40638520515076 | epot = -12.6666549793126 | etot = -9.13334911472241 +806000 ekin = 2.10099028263459 | erot = 1.40422932575195 | epot = -12.6385687231454 | etot = -9.13334911475883 +807000 ekin = 2.06982763841779 | erot = 1.40909451158688 | epot = -12.6122712648409 | etot = -9.13334911483622 +808000 ekin = 2.0341909229772 | erot = 1.41919422166664 | epot = -12.5867342595708 | etot = -9.13334911492697 +809000 ekin = 1.99478586655906 | erot = 1.4323885834077 | epot = -12.5605235650179 | etot = -9.13334911505111 +810000 ekin = 1.95230744546565 | erot = 1.44625258192577 | epot = -12.5319091425649 | etot = -9.13334911517351 +811000 ekin = 1.90747094188675 | erot = 1.45847148723069 | epot = -12.4992915443987 | etot = -9.13334911528121 +812000 ekin = 1.86102893102544 | erot = 1.4670396354808 | epot = -12.4614176818678 | etot = -9.13334911536157 +813000 ekin = 1.81416432243492 | erot = 1.47049868907024 | epot = -12.4180121266397 | etot = -9.13334911513457 +814000 ekin = 1.76902926167641 | erot = 1.46826739310675 | epot = -12.3706457700669 | etot = -9.13334911528372 +815000 ekin = 1.71533069952284 | erot = 1.45797598423766 | epot = -12.3066557947832 | etot = -9.13334911102266 +816000 ekin = 1.68468183703544 | erot = 1.43935942018881 | epot = -12.2573903676303 | etot = -9.13334911040601 +817000 ekin = 1.67569540452249 | erot = 1.42022759192753 | epot = -12.229272104597 | etot = -9.13334910814694 +818000 ekin = 1.65431804079221 | erot = 1.40071144599893 | epot = -12.1883785945503 | etot = -9.1333491077592 +819000 ekin = 1.63740188372281 | erot = 1.38256931716781 | epot = -12.1533203082747 | etot = -9.1333491073841 +820000 ekin = 1.62512170451317 | erot = 1.36928168853097 | epot = -12.1277525000666 | etot = -9.13334910702245 +821000 ekin = 1.61915909098214 | erot = 1.36404110716217 | epot = -12.1165493048504 | etot = -9.13334910670606 +822000 ekin = 1.62172343976694 | erot = 1.36925913748166 | epot = -12.1243316837646 | etot = -9.13334910651599 +823000 ekin = 1.63427494813012 | erot = 1.38616632191204 | epot = -12.1537903765495 | etot = -9.13334910650734 +824000 ekin = 1.65698382618083 | erot = 1.41459711185718 | epot = -12.2049300447293 | etot = -9.1333491066913 +825000 ekin = 1.68854753273397 | erot = 1.45301631842097 | epot = -12.2749129581916 | etot = -9.13334910703664 +826000 ekin = 1.72638863495593 | erot = 1.49875661579892 | epot = -12.3584943582411 | etot = -9.1333491074863 +827000 ekin = 1.76710423380173 | erot = 1.54839439234532 | epot = -12.4488477341213 | etot = -9.13334910797425 +828000 ekin = 1.80698482333454 | erot = 1.5981818490163 | epot = -12.5385157807934 | etot = -9.13334910844251 +829000 ekin = 1.84246939969648 | erot = 1.64447465718334 | epot = -12.6202931657233 | etot = -9.13334910884345 +830000 ekin = 1.87048980343148 | erot = 1.68412933439335 | epot = -12.6879682469634 | etot = -9.13334910913854 +831000 ekin = 1.88871335827799 | erot = 1.71486645418346 | epot = -12.7369289217595 | etot = -9.13334910929808 +832000 ekin = 1.89569916791839 | erot = 1.73558694752135 | epot = -12.7646352247427 | etot = -9.13334910930292 +833000 ekin = 1.89096344935692 | erot = 1.74659447552094 | epot = -12.7709070340301 | etot = -9.13334910915223 +834000 ekin = 1.87493429544964 | erot = 1.74964392180512 | epot = -12.7579273261423 | etot = -9.13334910888755 +835000 ekin = 1.84878280514247 | erot = 1.74762027308025 | epot = -12.7297521867453 | etot = -9.13334910852257 +836000 ekin = 1.8141447690964 | erot = 1.74421722088535 | epot = -12.6917110981203 | etot = -9.13334910813853 +837000 ekin = 1.77277875467461 | erot = 1.74335285139141 | epot = -12.6494807138681 | etot = -9.13334910780208 +838000 ekin = 1.7262444553165 | erot = 1.74841404792074 | epot = -12.608007610802 | etot = -9.13334910756481 +839000 ekin = 1.67568816111102 | erot = 1.76165550553764 | epot = -12.5706927741021 | etot = -9.1333491074534 +840000 ekin = 1.62179135099795 | erot = 1.78387657045046 | epot = -12.5390170289028 | etot = -9.13334910745439 +841000 ekin = 1.56488441151669 | erot = 1.81456573941819 | epot = -12.5127992584711 | etot = -9.13334910753619 +842000 ekin = 1.50517399563451 | erot = 1.85205645863854 | epot = -12.4905795619685 | etot = -9.13334910769547 +843000 ekin = 1.44300548284445 | erot = 1.89358112521172 | epot = -12.4699357158607 | etot = -9.13334910780454 +844000 ekin = 1.3790662063139 | erot = 1.93639685185152 | epot = -12.4488121660344 | etot = -9.13334910786901 +845000 ekin = 1.31446352833686 | erot = 1.97812996435259 | epot = -12.4259426005586 | etot = -9.13334910786912 +846000 ekin = 1.25068692329763 | erot = 2.01700234952521 | epot = -12.4010383806239 | etot = -9.13334910780111 +847000 ekin = 1.18947724708284 | erot = 2.0520432049065 | epot = -12.3748695596627 | etot = -9.13334910767339 +848000 ekin = 1.13265732505036 | erot = 2.08314733277112 | epot = -12.3491537653239 | etot = -9.13334910750245 +849000 ekin = 1.08197657770294 | erot = 2.11099249693677 | epot = -12.3263181819474 | etot = -9.13334910730764 +850000 ekin = 1.03899924538329 | erot = 2.13684654283616 | epot = -12.3091948953303 | etot = -9.13334910711086 +851000 ekin = 1.0050379248998 | erot = 2.16230618698294 | epot = -12.3006932188152 | etot = -9.13334910693251 +852000 ekin = 0.981116857874806 | erot = 2.18901371772547 | epot = -12.303479682391 | etot = -9.13334910679072 +853000 ekin = 0.967947652226109 | erot = 2.21839549971482 | epot = -12.3196922586421 | etot = -9.13334910670121 +854000 ekin = 0.965908910691589 | erot = 2.25145766399906 | epot = -12.3507156813621 | etot = -9.13334910667145 +855000 ekin = 0.975031148295586 | erot = 2.28866143867258 | epot = -12.397041693672 | etot = -9.13334910670388 +856000 ekin = 0.994993726121242 | erot = 2.32988587265462 | epot = -12.4582287055702 | etot = -9.13334910679431 +857000 ekin = 1.02514000046305 | erot = 2.37447147763437 | epot = -12.5329605850307 | etot = -9.13334910693331 +858000 ekin = 1.06451194043388 | erot = 2.42132581263115 | epot = -12.619186860173 | etot = -9.133349107108 +859000 ekin = 1.11189872921357 | erot = 2.46906217646335 | epot = -12.7143100129825 | etot = -9.13334910730561 +860000 ekin = 1.16588800432878 | erot = 2.51613734356884 | epot = -12.8153744554145 | etot = -9.13334910751683 +861000 ekin = 1.22490604809807 | erot = 2.56095681693069 | epot = -12.9192119727658 | etot = -9.13334910773705 +862000 ekin = 1.28723632580509 | erot = 2.60192847236006 | epot = -13.0225139061332 | etot = -9.13334910796808 +863000 ekin = 1.35101431938026 | erot = 2.63746581474994 | epot = -13.1218292423441 | etot = -9.13334910821392 +864000 ekin = 1.41420820518342 | erot = 2.66596355874572 | epot = -13.213520872407 | etot = -9.13334910847785 +865000 ekin = 1.47460562928395 | erot = 2.68578195464753 | epot = -13.2937366926894 | etot = -9.13334910875787 +866000 ekin = 1.52983303720344 | erot = 2.69527584728353 | epot = -13.3584579935301 | etot = -9.1333491090431 +867000 ekin = 1.57743376516387 | erot = 2.69288933097783 | epot = -13.4036722054545 | etot = -9.13334910931283 +868000 ekin = 1.61502389036922 | erot = 2.6773120050259 | epot = -13.4256850049327 | etot = -9.13334910953756 +869000 ekin = 1.64053051307865 | erot = 2.64766625530002 | epot = -13.4215458780626 | etot = -9.13334910968391 +870000 ekin = 1.65249590024801 | erot = 2.60367561918667 | epot = -13.3895206291558 | etot = -9.13334910972108 +871000 ekin = 1.65040511753722 | erot = 2.54576053416916 | epot = -13.3295147613346 | etot = -9.13334910962825 +872000 ekin = 1.63497077370924 | erot = 2.47502461265863 | epot = -13.2433444957684 | etot = -9.13334910940055 +873000 ekin = 1.60829551086502 | erot = 2.39312864673435 | epot = -13.1347732666517 | etot = -9.13334910905235 +874000 ekin = 1.57383856498032 | erot = 2.30208675138478 | epot = -13.0092744249818 | etot = -9.13334910861673 +875000 ekin = 1.53613967512839 | erot = 2.20404109166936 | epot = -12.8735298749402 | etot = -9.13334910814241 +876000 ekin = 1.50030007471879 | erot = 2.10106901470409 | epot = -12.7347181971093 | etot = -9.13334910768647 +877000 ekin = 1.47128183650484 | erot = 1.99505592488608 | epot = -12.5996868686966 | etot = -9.13334910730565 +878000 ekin = 1.45315269235295 | erot = 1.88764504255069 | epot = -12.4741468419469 | etot = -9.13334910704327 +879000 ekin = 1.44845009592847 | erot = 1.78026193725866 | epot = -12.3620611401045 | etot = -9.13334910691736 +880000 ekin = 1.4578339719446 | erot = 1.67420503622729 | epot = -12.2653881150876 | etot = -9.13334910691574 +881000 ekin = 1.48012455416729 | erot = 1.57078382964907 | epot = -12.1842574908159 | etot = -9.13334910699952 +882000 ekin = 1.51270015736965 | erot = 1.47147015192771 | epot = -12.1175194164139 | etot = -9.13334910711658 +883000 ekin = 1.55211568291642 | erot = 1.37801244883258 | epot = -12.0634772389683 | etot = -9.13334910721927 +884000 ekin = 1.59475301549556 | erot = 1.29246300163102 | epot = -12.0205651244041 | etot = -9.13334910727755 +885000 ekin = 1.63734681492121 | erot = 1.21709221485257 | epot = -11.9877881370563 | etot = -9.1333491072825 +886000 ekin = 1.67731211300055 | erot = 1.15420415260516 | epot = -11.9648653728478 | etot = -9.1333491072421 +887000 ekin = 1.71288068345475 | erot = 1.10590165063859 | epot = -11.9521314412662 | etot = -9.13334910717285 +888000 ekin = 1.74309500656892 | erot = 1.07385834531108 | epot = -11.9503024589743 | etot = -9.13334910709431 +889000 ekin = 1.76770969091248 | erot = 1.05913784424507 | epot = -11.9601966421833 | etot = -9.13334910702578 +890000 ekin = 1.78703240996246 | erot = 1.06207375035338 | epot = -11.9824552673014 | etot = -9.13334910698558 +891000 ekin = 1.8017232922488 | erot = 1.082207474664 | epot = -12.0172798739034 | etot = -9.13334910699064 +892000 ekin = 1.81257293682823 | erot = 1.11828058018261 | epot = -12.0642026240647 | etot = -9.13334910705388 +893000 ekin = 1.82028982711721 | erot = 1.16828769624953 | epot = -12.1219266305456 | etot = -9.13334910717881 +894000 ekin = 1.8253364972857 | erot = 1.2296028017134 | epot = -12.188288406358 | etot = -9.13334910735892 +895000 ekin = 1.82785071659948 | erot = 1.29918775470761 | epot = -12.2603875788813 | etot = -9.13334910757419 +896000 ekin = 1.82766966748405 | erot = 1.37387583335774 | epot = -12.3348946086366 | etot = -9.13334910779482 +897000 ekin = 1.82444603808765 | erot = 1.45069893543395 | epot = -12.4084940815094 | etot = -9.13334910798781 +898000 ekin = 1.81781661006481 | erot = 1.52720356355353 | epot = -12.4783692817434 | etot = -9.13334910812505 +899000 ekin = 1.80756915110211 | erot = 1.60168843027344 | epot = -12.5426066895664 | etot = -9.13334910819084 +900000 ekin = 1.79375843956525 | erot = 1.67330364929765 | epot = -12.6004111970495 | etot = -9.13334910818656 +901000 ekin = 1.7767431847654 | erot = 1.74197941463959 | epot = -12.6520717075347 | etot = -9.13334910812975 +902000 ekin = 1.75714245729137 | erot = 1.8081939440662 | epot = -12.6986855094068 | etot = -9.13334910804925 +903000 ekin = 1.73573344441754 | erot = 1.8726332598978 | epot = -12.7417158122925 | etot = -9.1333491079772 +904000 ekin = 1.71332625908703 | erot = 1.93582474191466 | epot = -12.7825001089422 | etot = -9.13334910794046 +905000 ekin = 1.69065428570444 | erot = 1.99783248438824 | epot = -12.8218358780465 | etot = -9.13334910795378 +906000 ekin = 1.66831072856122 | erot = 2.05808381416944 | epot = -12.8597436507486 | etot = -9.13334910801792 +907000 ekin = 1.6467458830389 | erot = 2.11535919821009 | epot = -12.895454189367 | etot = -9.13334910811806 +908000 ekin = 1.62631907114034 | erot = 2.16793324009784 | epot = -12.9276014194707 | etot = -9.13334910823256 +909000 ekin = 1.60738004100465 | erot = 2.21381581980632 | epot = -12.9545449691496 | etot = -9.13334910833859 +910000 ekin = 1.59034402491562 | erot = 2.25102295598621 | epot = -12.9747160893212 | etot = -9.13334910841939 +911000 ekin = 1.57572782711176 | erot = 2.27781488080808 | epot = -12.9868918163859 | etot = -9.13334910846606 +912000 ekin = 1.5641305468354 | erot = 2.29287003002579 | epot = -12.9903496853383 | etot = -9.13334910847715 +913000 ekin = 1.55616398737872 | erot = 2.29539983332877 | epot = -12.9849129291629 | etot = -9.13334910845537 +914000 ekin = 1.55235379274487 | erot = 2.28522760385718 | epot = -12.970930505006 | etot = -9.13334910840395 +915000 ekin = 1.55303636075987 | erot = 2.26284508695978 | epot = -12.9492305560465 | etot = -9.13334910832683 +916000 ekin = 1.55827003373375 | erot = 2.22943339359798 | epot = -12.9210525355621 | etot = -9.13334910823033 +917000 ekin = 1.56776924055917 | erot = 2.18681551597995 | epot = -12.8879338646642 | etot = -9.1333491081251 +918000 ekin = 1.58086450735735 | erot = 2.13731406706161 | epot = -12.8515276824457 | etot = -9.13334910802674 +919000 ekin = 1.59649190921672 | erot = 2.08351907893787 | epot = -12.8133600961056 | etot = -9.13334910795102 +920000 ekin = 1.61321892883775 | erot = 2.02800735916717 | epot = -12.7745753959154 | etot = -9.13334910791047 +921000 ekin = 1.62931395437988 | erot = 1.97307497751068 | epot = -12.7357380398015 | etot = -9.1333491079109 +922000 ekin = 1.64286104747039 | erot = 1.92053870341486 | epot = -12.6967488588336 | etot = -9.13334910794835 +923000 ekin = 1.65191234391482 | erot = 1.87163759208753 | epot = -12.6568990440141 | etot = -9.13334910801172 +924000 ekin = 1.65466206201883 | erot = 1.82703710614034 | epot = -12.6150482762435 | etot = -9.13334910808429 +925000 ekin = 1.64962158356706 | erot = 1.78691680129212 | epot = -12.5698874930069 | etot = -9.1333491081477 +926000 ekin = 1.635774357065 | erot = 1.75111283231405 | epot = -12.5202362975638 | etot = -9.13334910818478 +927000 ekin = 1.61269412581515 | erot = 1.71928618608427 | epot = -12.4653294200806 | etot = -9.13334910818114 +928000 ekin = 1.58061327338877 | erot = 1.69109387513308 | epot = -12.4050562566491 | etot = -9.13334910812727 +929000 ekin = 1.5404346571899 | erot = 1.66634444993847 | epot = -12.3401282151469 | etot = -9.13334910801855 +930000 ekin = 1.49368612297294 | erot = 1.64511875929311 | epot = -12.2721539901236 | etot = -9.13334910785752 +931000 ekin = 1.44242020036011 | erot = 1.6278309239394 | epot = -12.2036002319549 | etot = -9.1333491076554 +932000 ekin = 1.38906420478236 | erot = 1.61520048767696 | epot = -12.1376137998927 | etot = -9.13334910743335 +933000 ekin = 1.33622958396548 | erot = 1.60811568409747 | epot = -12.0776943752837 | etot = -9.1333491072207 +934000 ekin = 1.28649486983519 | erot = 1.60739378972276 | epot = -12.0272377666104 | etot = -9.13334910705249 +935000 ekin = 1.24218246526119 | erot = 1.61347919082763 | epot = -11.989010763051 | etot = -9.13334910696217 +936000 ekin = 1.20515312898716 | erot = 1.62614770365281 | epot = -11.964649939615 | etot = -9.13334910697501 +937000 ekin = 1.17664231217722 | erot = 1.64429583353959 | epot = -11.9542872528193 | etot = -9.13334910710245 +938000 ekin = 1.15716006421962 | erot = 1.66588444174352 | epot = -11.9563936133005 | etot = -9.1333491073374 +939000 ekin = 1.14647171712607 | erot = 1.68810326830728 | epot = -11.9679240930781 | etot = -9.13334910764477 +940000 ekin = 1.14367004082956 | erot = 1.70771457432631 | epot = -11.9847337231501 | etot = -9.13334910799423 +941000 ekin = 1.14733884565177 | erot = 1.72149292698786 | epot = -12.0021808809595 | etot = -9.13334910831984 +942000 ekin = 1.15580134682391 | erot = 1.72687300438947 | epot = -12.0160234597736 | etot = -9.13334910856026 +943000 ekin = 1.16743729515297 | erot = 1.72249936624098 | epot = -12.0232857700571 | etot = -9.13334910866313 +944000 ekin = 1.18103106476359 | erot = 1.70858712462445 | epot = -12.0229672979874 | etot = -9.13334910859936 +945000 ekin = 1.19606804455417 | erot = 1.68696892705364 | epot = -12.0163860799888 | etot = -9.13334910838101 +946000 ekin = 1.21284058110907 | erot = 1.66075870247738 | epot = -12.0069483916567 | etot = -9.13334910807027 +947000 ekin = 1.23222210573444 | erot = 1.63367011138129 | epot = -11.9992413248847 | etot = -9.13334910776902 +948000 ekin = 1.25509690716044 | erot = 1.60916358070706 | epot = -11.9976095954519 | etot = -9.13334910758437 +949000 ekin = 1.28167104221087 | erot = 1.58969080392946 | epot = -12.0047109537182 | etot = -9.13334910757788 +950000 ekin = 1.31105510038267 | erot = 1.57628415673981 | epot = -12.0206883648584 | etot = -9.13334910773589 +951000 ekin = 1.34140314928627 | erot = 1.56859135849577 | epot = -12.0433436157629 | etot = -9.13334910798086 +952000 ekin = 1.37054117668759 | erot = 1.56526000759302 | epot = -12.0691502924999 | etot = -9.13334910821928 +953000 ekin = 1.39670348101467 | erot = 1.56444621742743 | epot = -12.0944988068321 | etot = -9.13334910839002 +954000 ekin = 1.418975292377 | erot = 1.56423287015498 | epot = -12.1165572710122 | etot = -9.1333491084802 +955000 ekin = 1.43729048070224 | erot = 1.56287479953881 | epot = -12.1335143887507 | etot = -9.13334910850965 +956000 ekin = 1.45211066332392 | erot = 1.5589293854881 | epot = -12.144389157316 | etot = -9.133349108504 +957000 ekin = 1.46402190623028 | erot = 1.55132217597402 | epot = -12.1486931906856 | etot = -9.13334910848131 +958000 ekin = 1.47342593725582 | erot = 1.53954965712998 | epot = -12.1463247028198 | etot = -9.13334910843402 +959000 ekin = 1.48038578495019 | erot = 1.52394133602467 | epot = -12.1376762293322 | etot = -9.1333491083573 +960000 ekin = 1.48460604034332 | erot = 1.50575363438079 | epot = -12.1237087829676 | etot = -9.13334910824351 +961000 ekin = 1.48549975936494 | erot = 1.48721075412964 | epot = -12.1060596215852 | etot = -9.13334910809064 +962000 ekin = 1.48229853496878 | erot = 1.4714120258364 | epot = -12.08705966871 | etot = -9.13334910790478 +963000 ekin = 1.47417603272701 | erot = 1.46210240867396 | epot = -12.0696275491009 | etot = -9.13334910769994 +964000 ekin = 1.4603664452564 | erot = 1.46332191688728 | epot = -12.0570374696385 | etot = -9.13334910749479 +965000 ekin = 1.44026662182629 | erot = 1.47896324785904 | epot = -12.0525789770013 | etot = -9.13334910731597 +966000 ekin = 1.41351583401261 | erot = 1.51227943251032 | epot = -12.059144373712 | etot = -9.13334910718905 +967000 ekin = 1.38005134112891 | erot = 1.56539665061738 | epot = -12.0787970988848 | etot = -9.1333491071385 +968000 ekin = 1.34025482725276 | erot = 1.63885686276279 | epot = -12.1124607971902 | etot = -9.13334910717463 +969000 ekin = 1.29476921982257 | erot = 1.73132793709573 | epot = -12.1594462642397 | etot = -9.13334910732141 +970000 ekin = 1.24442005393518 | erot = 1.83972520711345 | epot = -12.2174943685871 | etot = -9.13334910753846 +971000 ekin = 1.19046696427907 | erot = 1.95943091408197 | epot = -12.2832469861558 | etot = -9.13334910779477 +972000 ekin = 1.13463097114153 | erot = 2.08475088501359 | epot = -12.3527309642031 | etot = -9.13334910804801 +973000 ekin = 1.07911059568202 | erot = 2.20953944500849 | epot = -12.421999148947 | etot = -9.1333491082565 +974000 ekin = 1.0265736704174 | erot = 2.32774347839194 | epot = -12.4876662572323 | etot = -9.13334910842292 +975000 ekin = 0.979977932768695 | erot = 2.43392801403437 | epot = -12.5472550552884 | etot = -9.13334910848538 +976000 ekin = 0.942304887100263 | erot = 2.52399013955009 | epot = -12.5996441351223 | etot = -9.13334910847197 +977000 ekin = 0.916335295706531 | erot = 2.59517570123723 | epot = -12.644860105353 | etot = -9.1333491084092 +978000 ekin = 0.904316422892292 | erot = 2.6460169875762 | epot = -12.6836825187988 | etot = -9.13334910833034 +979000 ekin = 0.907654941509809 | erot = 2.67612704045827 | epot = -12.7171310902355 | etot = -9.13334910826745 +980000 ekin = 0.926700183437424 | erot = 2.68592744664294 | epot = -12.7459767383234 | etot = -9.13334910824302 +981000 ekin = 0.960659745241031 | erot = 2.67638285528021 | epot = -12.7703917087865 | etot = -9.13334910826521 +982000 ekin = 1.00766017971334 | erot = 2.64879736701747 | epot = -12.7898066550598 | etot = -9.13334910832899 +983000 ekin = 1.06493892794231 | erot = 2.60470505317151 | epot = -12.8029930895296 | etot = -9.13334910841577 +984000 ekin = 1.12913508942066 | erot = 2.54586103456691 | epot = -12.8083452324861 | etot = -9.13334910849851 +985000 ekin = 1.19663599745507 | erot = 2.47431116853344 | epot = -12.8042962745361 | etot = -9.13334910854757 +986000 ekin = 1.2639316426745 | erot = 2.39249159640019 | epot = -12.7897723476129 | etot = -9.13334910853825 +987000 ekin = 1.32792910235901 | erot = 2.30329384118958 | epot = -12.7645720520061 | etot = -9.13334910845755 +988000 ekin = 1.38618594051068 | erot = 2.21003704543074 | epot = -12.7295720942493 | etot = -9.13334910830784 +989000 ekin = 1.4370366316437 | erot = 2.11631776637777 | epot = -12.6867035061275 | etot = -9.13334910810604 +990000 ekin = 1.47960743025201 | erot = 2.02574976478159 | epot = -12.6387063029131 | etot = -9.13334910787949 +991000 ekin = 1.51373724651467 | erot = 1.94164272478737 | epot = -12.5887290789609 | etot = -9.13334910765885 +992000 ekin = 1.53983818591504 | erot = 1.86668512517839 | epot = -12.5398724185651 | etot = -9.13334910747168 +993000 ekin = 1.55873490672647 | erot = 1.80268982006813 | epot = -12.4947738341322 | etot = -9.13334910733764 +994000 ekin = 1.57151651513761 | erot = 1.75043914207588 | epot = -12.4553047644798 | etot = -9.13334910726628 +995000 ekin = 1.57942173434867 | erot = 1.70964079470597 | epot = -12.4224116363129 | etot = -9.13334910725828 +996000 ekin = 1.58376261671428 | erot = 1.67898574514433 | epot = -12.3960974691653 | etot = -9.13334910730674 +997000 ekin = 1.58587878574227 | erot = 1.65629050262104 | epot = -12.3755183957631 | etot = -9.13334910739977 +998000 ekin = 1.58710748470162 | erot = 1.63870906512813 | epot = -12.3591656573512 | etot = -9.13334910752142 +999000 ekin = 1.58875603198164 | erot = 1.62299637540287 | epot = -12.34510151504 | etot = -9.13334910765546 +1000000 ekin = 1.5920700121372 | erot = 1.6058173980956 | epot = -12.3312365180129 | etot = -9.13334910778006 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 10.7087 on 4 procs for 1000000 steps with 10 atoms + +Performance: 80681.753 tau/day, 93381.659 timesteps/s, 933.817 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.4032 | 4.2397 | 6.1061 | 53.2 | 39.59 +Bond | 0.12793 | 0.18606 | 0.24447 | 11.1 | 1.74 +Neigh | 0.007285 | 0.007333 | 0.007366 | 0.0 | 0.07 +Comm | 2.4191 | 4.544 | 5.5427 | 58.9 | 42.43 +Output | 0.058426 | 0.065905 | 0.08554 | 4.4 | 0.62 +Modify | 0.39789 | 0.48281 | 0.59308 | 12.1 | 4.51 +Other | | 1.183 | | | 11.05 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/data.dsring similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/data.dsring diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/in.dsring similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/in.dsring diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 new file mode 100644 index 0000000000..54eb2beaf5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file via write_data, version 27 May 2021 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.33741452300167507 -0.43708835412476305 0.6450685042019271 1 1 3.7269849963023267 0 0 0 +2 2 -0.32142606102826937 -0.7137743037592722 1.1817366147004618 1 1 3.7269849963023267 0 0 0 +3 3 -0.130363628207774 -0.9147144801536078 1.62581312195109 1 1 3.7269849963023267 0 0 0 +4 4 0.16795127962282844 -0.9808507459807022 2.0894908590909003 1 1 3.7269849963023267 0 0 0 +5 1 0.46370423490634166 -0.7803347954883079 2.4251986815515827 1 1 3.7269849963023267 0 0 0 +6 4 -0.4462950185476711 0.09062163051035639 2.4668941268777607 2 1 3.7269849963023267 0 0 0 +7 1 -0.03377054097560965 0.20979847489755046 2.078208732038921 2 1 3.7269849963023267 0 0 0 +8 2 0.3297325391466579 0.17657587120899895 1.7206328374934152 2 1 3.7269849963023267 0 0 0 +9 3 0.6063699309305985 0.04682595158675571 1.2335049647817748 2 1 3.7269849963023267 0 0 0 +10 4 0.8003979559814726 -0.364393011459011 0.9884025318908612 2 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.320321385294804 -0.13632815939410442 -0.029398292452023418 0.3064009492028237 -0.15808560233691588 0.35878007201886397 +2 0.16868594667473025 -0.04950805613064363 0.15811007290373785 -0.07666583909321756 -0.0008074676325318194 -0.21475821019816385 +3 -0.22924557018300165 0.08381876748892438 -0.0919832851533896 0.4039387481683193 0.6123610642545824 -0.11063432848545783 +4 -0.22186204313310393 0.04952817499985707 -0.0693642101605732 -0.1358248430264938 0.4118493572385653 -0.056529305922687775 +5 0.08156431270087049 -0.2564594759800144 0.1724544416027875 0.05439894663158808 0.09338481510384318 0.3205408219238883 +6 0.03598698404367743 -0.04868642973674152 0.02860105256592922 0.04007709957283992 -0.317943400069374 0.36438025397586354 +7 -0.00822868972307372 0.047514932936351305 -0.027726409420297023 0.18356392696891796 -0.49877294396308003 0.06993313839189567 +8 -0.07177147672242379 0.1718272727853115 0.39056151182616994 -0.16728362538690794 -0.47839708820957955 -0.17897249005947627 +9 -0.1748638855727651 -0.0781638161351808 0.0560181565271157 -0.28062568580131014 0.2405396522734162 -0.4311598357169048 +10 0.18870318272756448 -0.1066780134639517 0.12610657946741227 -0.05740397100183697 0.36748833227892685 0.1498775724372025 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 1.173984503142341 1.173984503142341 1.173984503142341 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 1.173984503142341 1.173984503142341 1.173984503142341 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 1.173984503142341 1.173984503142341 1.173984503142341 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 1.173984503142341 1.173984503142341 1.173984503142341 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/in.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/in.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/data.duplex3 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/data.duplex3 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/data.duplex3 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/in.duplex3 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/in.duplex3 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 new file mode 100644 index 0000000000..54eb2beaf5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file via write_data, version 27 May 2021 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.33741452300167507 -0.43708835412476305 0.6450685042019271 1 1 3.7269849963023267 0 0 0 +2 2 -0.32142606102826937 -0.7137743037592722 1.1817366147004618 1 1 3.7269849963023267 0 0 0 +3 3 -0.130363628207774 -0.9147144801536078 1.62581312195109 1 1 3.7269849963023267 0 0 0 +4 4 0.16795127962282844 -0.9808507459807022 2.0894908590909003 1 1 3.7269849963023267 0 0 0 +5 1 0.46370423490634166 -0.7803347954883079 2.4251986815515827 1 1 3.7269849963023267 0 0 0 +6 4 -0.4462950185476711 0.09062163051035639 2.4668941268777607 2 1 3.7269849963023267 0 0 0 +7 1 -0.03377054097560965 0.20979847489755046 2.078208732038921 2 1 3.7269849963023267 0 0 0 +8 2 0.3297325391466579 0.17657587120899895 1.7206328374934152 2 1 3.7269849963023267 0 0 0 +9 3 0.6063699309305985 0.04682595158675571 1.2335049647817748 2 1 3.7269849963023267 0 0 0 +10 4 0.8003979559814726 -0.364393011459011 0.9884025318908612 2 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.320321385294804 -0.13632815939410442 -0.029398292452023418 0.3064009492028237 -0.15808560233691588 0.35878007201886397 +2 0.16868594667473025 -0.04950805613064363 0.15811007290373785 -0.07666583909321756 -0.0008074676325318194 -0.21475821019816385 +3 -0.22924557018300165 0.08381876748892438 -0.0919832851533896 0.4039387481683193 0.6123610642545824 -0.11063432848545783 +4 -0.22186204313310393 0.04952817499985707 -0.0693642101605732 -0.1358248430264938 0.4118493572385653 -0.056529305922687775 +5 0.08156431270087049 -0.2564594759800144 0.1724544416027875 0.05439894663158808 0.09338481510384318 0.3205408219238883 +6 0.03598698404367743 -0.04868642973674152 0.02860105256592922 0.04007709957283992 -0.317943400069374 0.36438025397586354 +7 -0.00822868972307372 0.047514932936351305 -0.027726409420297023 0.18356392696891796 -0.49877294396308003 0.06993313839189567 +8 -0.07177147672242379 0.1718272727853115 0.39056151182616994 -0.16728362538690794 -0.47839708820957955 -0.17897249005947627 +9 -0.1748638855727651 -0.0781638161351808 0.0560181565271157 -0.28062568580131014 0.2405396522734162 -0.4311598357169048 +10 0.18870318272756448 -0.1066780134639517 0.12610657946741227 -0.05740397100183697 0.36748833227892685 0.1498775724372025 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 1.173984503142341 1.173984503142341 1.173984503142341 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 1.173984503142341 1.173984503142341 1.173984503142341 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 1.173984503142341 1.173984503142341 1.173984503142341 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 1.173984503142341 1.173984503142341 1.173984503142341 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 new file mode 100644 index 0000000000..80dc5cb1f5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 @@ -0,0 +1,72 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * oxdna2.lj +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv oxdna2.lj +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj +pair_coeff * * oxdna2/hbond seqdep oxdna2.lj +pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj +pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj +pair_coeff * * oxdna2/xstk oxdna2.lj +pair_coeff * * oxdna2/coaxstk oxdna2.lj +pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..7d4a187390 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1120 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (dh) file oxdna2.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.4543859162177 | etot = -8.53011309372317 +Per MPI rank memory allocation (min/avg/max) = 7.467 | 7.467 | 7.467 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3525648 0.10712616 -1.134585 -6.3346859e-05 64000 +1000 ekin = 1.07575988625876 | erot = 2.91276427031684 | epot = -12.5186372505575 | etot = -8.53011309398185 +2000 ekin = 1.05292961692331 | erot = 3.00631080619825 | epot = -12.5893535174382 | etot = -8.53011309431664 +3000 ekin = 1.0404793567822 | erot = 3.09099198685794 | epot = -12.6615844383056 | etot = -8.5301130946655 +4000 ekin = 1.03797149598187 | erot = 3.16182957406825 | epot = -12.7299141650203 | etot = -8.53011309497013 +5000 ekin = 1.04436175992637 | erot = 3.21484050133169 | epot = -12.7893153564536 | etot = -8.53011309519554 +6000 ekin = 1.058261961669 | erot = 3.24734130245542 | epot = -12.8357163594551 | etot = -8.53011309533065 +7000 ekin = 1.07813397987529 | erot = 3.25800057687377 | epot = -12.8662476521273 | etot = -8.5301130953782 +8000 ekin = 1.10242233608904 | erot = 3.2467735191286 | epot = -12.8793089505567 | etot = -8.53011309533902 +9000 ekin = 1.129661928832 | erot = 3.21481512313353 | epot = -12.8745901471786 | etot = -8.53011309521308 +10000 ekin = 1.1585736522661 | erot = 3.16442800302926 | epot = -12.8531147503057 | etot = -8.53011309501037 +11000 ekin = 1.18812580536523 | erot = 3.09887248462025 | epot = -12.8171113847418 | etot = -8.53011309475631 +12000 ekin = 1.21753508254996 | erot = 3.02200194393143 | epot = -12.769650120973 | etot = -8.53011309449156 +13000 ekin = 1.2462058323433 | erot = 2.9377430603182 | epot = -12.714061986917 | etot = -8.53011309425547 +14000 ekin = 1.27363535726518 | erot = 2.84960621277607 | epot = -12.6533546641222 | etot = -8.53011309408095 +15000 ekin = 1.29932429763742 | erot = 2.76035703495641 | epot = -12.5897944265541 | etot = -8.53011309396027 +16000 ekin = 1.32272478678523 | erot = 2.6720937631297 | epot = -12.524931643808 | etot = -8.53011309389307 +17000 ekin = 1.34324184048103 | erot = 2.58606256429308 | epot = -12.4594174987189 | etot = -8.53011309394479 +18000 ekin = 1.36028413036255 | erot = 2.50244725823279 | epot = -12.3928444826193 | etot = -8.53011309402401 +19000 ekin = 1.37335728231339 | erot = 2.42064483701932 | epot = -12.3241152134301 | etot = -8.53011309409738 +20000 ekin = 1.38218242867047 | erot = 2.34004763399705 | epot = -12.2523431568014 | etot = -8.53011309413387 +21000 ekin = 1.38682228720779 | erot = 2.26037911407475 | epot = -12.177314495392 | etot = -8.5301130941095 +22000 ekin = 1.38779551760397 | erot = 2.18193012018469 | epot = -12.0998387317994 | etot = -8.53011309401076 +23000 ekin = 1.38615925697244 | erot = 2.10566093427178 | epot = -12.0219332850808 | etot = -8.53011309383658 +24000 ekin = 1.38353970337949 | erot = 2.03315888827115 | epot = -11.9468116852494 | etot = -8.53011309359879 +25000 ekin = 1.38209065002972 | erot = 1.96646602495005 | epot = -11.878669768302 | etot = -8.53011309332227 +26000 ekin = 1.38436080324083 | erot = 1.90779815728269 | epot = -11.8222720535672 | etot = -8.53011309304368 +27000 ekin = 1.39305591970662 | erot = 1.85918805302253 | epot = -11.7823570655392 | etot = -8.53011309281007 +28000 ekin = 1.41069326836991 | erot = 1.82208843481178 | epot = -11.7628947958561 | etot = -8.53011309267439 +29000 ekin = 1.43917287732209 | erot = 1.79698086203697 | epot = -11.7662668320471 | etot = -8.53011309268808 +30000 ekin = 1.47932849918245 | erot = 1.78306055931658 | epot = -11.7925021513844 | etot = -8.53011309288539 +31000 ekin = 1.53057628219298 | erot = 1.77809666847709 | epot = -11.8387860439325 | etot = -8.53011309326246 +32000 ekin = 1.59082591350721 | erot = 1.77861870572279 | epot = -11.8995577129103 | etot = -8.53011309368031 +33000 ekin = 1.65668666319888 | erot = 1.78084924850009 | epot = -11.9676490059449 | etot = -8.5301130942459 +34000 ekin = 1.72400978324414 | erot = 1.78052778818395 | epot = -12.0346506661702 | etot = -8.53011309474212 +35000 ekin = 1.7886123825629 | erot = 1.77409588873529 | epot = -12.0928213663778 | etot = -8.53011309507956 +36000 ekin = 1.84692171859354 | erot = 1.75957152442153 | epot = -12.1366063382347 | etot = -8.53011309521964 +37000 ekin = 1.89635505211536 | erot = 1.73677582238486 | epot = -12.1632439696813 | etot = -8.53011309518103 +38000 ekin = 1.93537564106391 | erot = 1.70707948670454 | epot = -12.1725682227891 | etot = -8.53011309502064 +39000 ekin = 1.96330319937479 | erot = 1.6728321302729 | epot = -12.1662484244538 | etot = -8.53011309480614 +40000 ekin = 1.98002136738555 | erot = 1.63672123005991 | epot = -12.1468556920407 | etot = -8.53011309459527 +41000 ekin = 1.98570586801292 | erot = 1.60124465405442 | epot = -12.1170636164834 | etot = -8.53011309441608 +42000 ekin = 1.98063892667626 | erot = 1.56840871961079 | epot = -12.079160740572 | etot = -8.5301130942849 +43000 ekin = 1.96512381188785 | erot = 1.53942032547732 | epot = -12.0346572315593 | etot = -8.53011309419408 +44000 ekin = 1.93948381096135 | erot = 1.51506739642158 | epot = -11.984664301514 | etot = -8.53011309413104 +45000 ekin = 1.90411789628636 | erot = 1.49583019895571 | epot = -11.930061189321 | etot = -8.5301130940789 +46000 ekin = 1.85959054249402 | erot = 1.48193663738997 | epot = -11.8716402739046 | etot = -8.53011309402065 +47000 ekin = 1.80673127931967 | erot = 1.47351008731115 | epot = -11.8103544605731 | etot = -8.53011309394226 +48000 ekin = 1.74672194665333 | erot = 1.47069179369331 | epot = -11.7475268341802 | etot = -8.53011309383356 +49000 ekin = 1.681153790432 | erot = 1.47372603796066 | epot = -11.6849929220833 | etot = -8.53011309369066 +50000 ekin = 1.61204360764113 | erot = 1.48300481815587 | epot = -11.6251615193115 | etot = -8.53011309351451 +51000 ekin = 1.54180688827886 | erot = 1.49907572686268 | epot = -11.5709957084487 | etot = -8.53011309330713 +52000 ekin = 1.47319223880804 | erot = 1.52262764796927 | epot = -11.5259329798625 | etot = -8.53011309308518 +53000 ekin = 1.40918336186017 | erot = 1.55438319093874 | epot = -11.4936796456586 | etot = -8.53011309285965 +54000 ekin = 1.35286923285663 | erot = 1.59499333649053 | epot = -11.4779756619988 | etot = -8.53011309265166 +55000 ekin = 1.3072761010404 | erot = 1.64486884964686 | epot = -11.4822580431747 | etot = -8.53011309248741 +56000 ekin = 1.2751604136272 | erot = 1.70395929448973 | epot = -11.509232800514 | etot = -8.53011309239707 +57000 ekin = 1.25877821290722 | erot = 1.77153045261034 | epot = -11.5604217579235 | etot = -8.53011309240593 +58000 ekin = 1.25966981557396 | erot = 1.84600740239507 | epot = -11.6357903104947 | etot = -8.53011309252566 +59000 ekin = 1.27850991703401 | erot = 1.92494493442932 | epot = -11.7335679442149 | etot = -8.53011309275159 +60000 ekin = 1.31505846517354 | erot = 2.00506933713746 | epot = -11.8502408954026 | etot = -8.53011309309164 +61000 ekin = 1.36820967857684 | erot = 2.08251311350662 | epot = -11.9808358855456 | etot = -8.53011309346211 +62000 ekin = 1.43610935375693 | erot = 2.15340897405314 | epot = -12.1196314216668 | etot = -8.5301130938567 +63000 ekin = 1.51630533152245 | erot = 2.2141008432564 | epot = -12.2605192690214 | etot = -8.53011309424256 +64000 ekin = 1.60588594281051 | erot = 2.26150680600727 | epot = -12.3975058434118 | etot = -8.53011309459399 +65000 ekin = 1.70157559823965 | erot = 2.29343173619353 | epot = -12.5251204293296 | etot = -8.53011309489646 +66000 ekin = 1.79977612979946 | erot = 2.3087594351045 | epot = -12.6386486600531 | etot = -8.53011309514917 +67000 ekin = 1.89656896474264 | erot = 2.30747600160479 | epot = -12.7341580617102 | etot = -8.53011309536274 +68000 ekin = 1.98772340358698 | erot = 2.29052837543627 | epot = -12.8083648745724 | etot = -8.53011309554913 +69000 ekin = 2.06877558194363 | erot = 2.25958722526848 | epot = -12.8584759029224 | etot = -8.53011309571026 +70000 ekin = 2.13523440531619 | erot = 2.21681911735293 | epot = -12.8821666185007 | etot = -8.53011309583153 +71000 ekin = 2.18292944014516 | erot = 2.16475080910303 | epot = -12.8777933451316 | etot = -8.53011309588342 +72000 ekin = 2.20845503567845 | erot = 2.10623867450836 | epot = -12.8448068060206 | etot = -8.53011309583374 +73000 ekin = 2.20961374982505 | erot = 2.04448327477864 | epot = -12.784210120232 | etot = -8.53011309562831 +74000 ekin = 2.18583088959709 | erot = 1.98307376954797 | epot = -12.6990177544748 | etot = -8.53011309532969 +75000 ekin = 2.13819357127786 | erot = 1.92577296068263 | epot = -12.5940796268929 | etot = -8.53011309493236 +76000 ekin = 2.06931387379192 | erot = 1.87621391736368 | epot = -12.4756408856272 | etot = -8.53011309447156 +77000 ekin = 1.9831459935215 | erot = 1.83766509006144 | epot = -12.3509241775703 | etot = -8.53011309398734 +78000 ekin = 1.88464003549136 | erot = 1.81276644965514 | epot = -12.2275195786651 | etot = -8.53011309351862 +79000 ekin = 1.77934330540969 | erot = 1.80331865972863 | epot = -12.1127750582401 | etot = -8.53011309310181 +80000 ekin = 1.67297594037631 | erot = 1.81012474896281 | epot = -12.0132137821111 | etot = -8.530113092772 +81000 ekin = 1.57099416873045 | erot = 1.8328690442996 | epot = -11.9339763055923 | etot = -8.53011309256227 +82000 ekin = 1.47816348110906 | erot = 1.87002999045995 | epot = -11.8783065640684 | etot = -8.53011309249942 +83000 ekin = 1.398187784623 | erot = 1.91885160298036 | epot = -11.8471524801993 | etot = -8.5301130925959 +84000 ekin = 1.3334581452956 | erot = 1.97542175599055 | epot = -11.8389929941294 | etot = -8.53011309284326 +85000 ekin = 1.28497532516075 | erot = 2.0349061774483 | epot = -11.8499945958141 | etot = -8.530113093205 +86000 ekin = 1.25246025395582 | erot = 2.09197660059406 | epot = -11.8745499481781 | etot = -8.53011309362821 +87000 ekin = 1.23461285408012 | erot = 2.14137296784411 | epot = -11.9060989159744 | etot = -8.53011309405018 +88000 ekin = 1.22943812073932 | erot = 2.17852719424197 | epot = -11.9380784093963 | etot = -8.53011309441497 +89000 ekin = 1.23455364871357 | erot = 2.20012041252108 | epot = -11.9647871559195 | etot = -8.53011309468488 +90000 ekin = 1.247425805765 | erot = 2.20445455177206 | epot = -11.9819934523813 | etot = -8.53011309484426 +91000 ekin = 1.265533830847 | erot = 2.19157144961211 | epot = -11.9872183753549 | etot = -8.53011309489578 +92000 ekin = 1.28623000858103 | erot = 2.16295140457794 | epot = -11.9792945080807 | etot = -8.53011309492174 +93000 ekin = 1.30692364344383 | erot = 2.12123926047786 | epot = -11.9582759987369 | etot = -8.5301130948152 +94000 ekin = 1.32581527393273 | erot = 2.07018243043928 | epot = -11.9261107990066 | etot = -8.53011309463457 +95000 ekin = 1.34182901778834 | erot = 2.01402433128801 | epot = -11.8859664434698 | etot = -8.53011309439347 +96000 ekin = 1.35474622264798 | erot = 1.95709566330722 | epot = -11.8419549800687 | etot = -8.53011309411347 +97000 ekin = 1.36518588247822 | erot = 1.90343342927418 | epot = -11.7987324055815 | etot = -8.53011309382905 +98000 ekin = 1.37438024241765 | erot = 1.85642234303645 | epot = -11.7609156790417 | etot = -8.53011309358764 +99000 ekin = 1.38375494732475 | erot = 1.81846000225616 | epot = -11.7323280430252 | etot = -8.53011309344426 +100000 ekin = 1.39439154293898 | erot = 1.79066261133391 | epot = -11.715167247719 | etot = -8.53011309344614 +101000 ekin = 1.40650610053404 | erot = 1.77268374626497 | epot = -11.7093029404209 | etot = -8.53011309362194 +102000 ekin = 1.41909865539682 | erot = 1.76268825953969 | epot = -11.7119000089018 | etot = -8.53011309396524 +103000 ekin = 1.42990225853186 | erot = 1.75756086568116 | epot = -11.7175762186402 | etot = -8.53011309442723 +104000 ekin = 1.43568960458615 | erot = 1.75339758186002 | epot = -11.7192002813656 | etot = -8.53011309491945 +105000 ekin = 1.43290883108516 | erot = 1.74626770102832 | epot = -11.7092896274385 | etot = -8.530113095325 +106000 ekin = 1.41854295074815 | erot = 1.73316545657386 | epot = -11.6818215028412 | etot = -8.53011309551917 +107000 ekin = 1.39103174229079 | erot = 1.71299001598405 | epot = -11.6341348536725 | etot = -8.53011309539768 +108000 ekin = 1.35105252774001 | erot = 1.68731521419139 | epot = -11.5684808368427 | etot = -8.53011309491129 +109000 ekin = 1.30192293440573 | erot = 1.66066055824567 | epot = -11.4926965867505 | etot = -8.53011309409914 +110000 ekin = 1.24955692632171 | erot = 1.64004235665915 | epot = -11.4197123754604 | etot = -8.53011309247958 +111000 ekin = 1.20373683101899 | erot = 1.634056606309 | epot = -11.367906529011 | etot = -8.53011309168306 +112000 ekin = 1.17136800050139 | erot = 1.64951573593171 | epot = -11.3509968276174 | etot = -8.53011309118433 +113000 ekin = 1.1564373725265 | erot = 1.69002000568969 | epot = -11.3765704693516 | etot = -8.53011309113541 +114000 ekin = 1.1601666491979 | erot = 1.75506593403395 | epot = -11.4453456747906 | etot = -8.53011309155874 +115000 ekin = 1.18078581898495 | erot = 1.83995213492442 | epot = -11.5508510462439 | etot = -8.53011309233455 +116000 ekin = 1.21421955357384 | erot = 1.93685465219997 | epot = -11.6811872990251 | etot = -8.53011309325133 +117000 ekin = 1.25536144135748 | erot = 2.03668558524402 | epot = -11.8221601206889 | etot = -8.53011309408735 +118000 ekin = 1.29940451384013 | erot = 2.13109010342768 | epot = -11.9606077119492 | etot = -8.5301130946814 +119000 ekin = 1.342774776846 | erot = 2.21397393951699 | epot = -12.0868618113322 | etot = -8.53011309496919 +120000 ekin = 1.38347061820549 | erot = 2.28221236483861 | epot = -12.195796078024 | etot = -8.53011309497985 +121000 ekin = 1.42087086651048 | erot = 2.33551129662523 | epot = -12.2864952579391 | etot = -8.53011309480344 +122000 ekin = 1.4552263897788 | erot = 2.3756429290616 | epot = -12.3609824133927 | etot = -8.53011309455232 +123000 ekin = 1.4870758266584 | erot = 2.40539124222141 | epot = -12.4225801632077 | etot = -8.53011309432789 +124000 ekin = 1.51676676843718 | erot = 2.42751903858622 | epot = -12.4743989012248 | etot = -8.5301130942014 +125000 ekin = 1.54417459772326 | erot = 2.44396324559694 | epot = -12.5182509375273 | etot = -8.53011309420714 +126000 ekin = 1.56863810035605 | erot = 2.4553511272518 | epot = -12.5541023219522 | etot = -8.53011309434435 +127000 ekin = 1.58908101361901 | erot = 2.4608536627413 | epot = -12.5800477709425 | etot = -8.53011309458218 +128000 ekin = 1.6042708388842 | erot = 2.45836168530056 | epot = -12.5927456190491 | etot = -8.53011309486435 +129000 ekin = 1.61315658291869 | erot = 2.44495811201806 | epot = -12.5882277900549 | etot = -8.53011309511816 +130000 ekin = 1.61521763497857 | erot = 2.4176285931953 | epot = -12.5629593234409 | etot = -8.53011309526708 +131000 ekin = 1.61074673258805 | erot = 2.37408565093652 | epot = -12.5149454787753 | etot = -8.53011309525076 +132000 ekin = 1.60099281445321 | erot = 2.31350559905906 | epot = -12.4446115085553 | etot = -8.53011309504302 +133000 ekin = 1.58811839137735 | erot = 2.23695676757674 | epot = -12.3551882536157 | etot = -8.53011309466161 +134000 ekin = 1.57497837856358 | erot = 2.1473790715212 | epot = -12.252470544281 | etot = -8.53011309419617 +135000 ekin = 1.56467799512159 | erot = 2.04902291672221 | epot = -12.1438140054843 | etot = -8.53011309364047 +136000 ekin = 1.56033306064837 | erot = 1.94701578012998 | epot = -12.0374619338905 | etot = -8.53011309311218 +137000 ekin = 1.56479379508625 | erot = 1.84660873227816 | epot = -11.9415156200312 | etot = -8.53011309266677 +138000 ekin = 1.58030314703432 | erot = 1.75245153796743 | epot = -11.8628677773359 | etot = -8.53011309233418 +139000 ekin = 1.60833080358451 | erot = 1.6682660913931 | epot = -11.8067099870999 | etot = -8.53011309212233 +140000 ekin = 1.64949521723192 | erot = 1.59676588041006 | epot = -11.7763741896652 | etot = -8.53011309202317 +141000 ekin = 1.70355355174859 | erot = 1.53975804779895 | epot = -11.7734246915232 | etot = -8.53011309197561 +142000 ekin = 1.76943720118442 | erot = 1.49859523121387 | epot = -11.7981455244592 | etot = -8.5301130920609 +143000 ekin = 1.84530405880862 | erot = 1.47384945852753 | epot = -11.8492666095588 | etot = -8.53011309222263 +144000 ekin = 1.92861465369001 | erot = 1.46549379274654 | epot = -11.9242215388116 | etot = -8.53011309237502 +145000 ekin = 2.01648600784352 | erot = 1.47353305209478 | epot = -12.0201321527194 | etot = -8.5301130927811 +146000 ekin = 2.10458212275704 | erot = 1.49637875129038 | epot = -12.1310739673154 | etot = -8.53011309326793 +147000 ekin = 2.18785677137349 | erot = 1.5314591984994 | epot = -12.2494290636989 | etot = -8.53011309382603 +148000 ekin = 2.26104758516561 | erot = 1.57543986096036 | epot = -12.3666005405508 | etot = -8.53011309442483 +149000 ekin = 2.31910091716379 | erot = 1.62430319702598 | epot = -12.4735172091961 | etot = -8.5301130950063 +150000 ekin = 2.35773821658445 | erot = 1.67365853244669 | epot = -12.5615098445252 | etot = -8.53011309549403 +151000 ekin = 2.37405078100302 | erot = 1.7192672632974 | epot = -12.6234311401175 | etot = -8.53011309581711 +152000 ekin = 2.36692545461634 | erot = 1.75764773901451 | epot = -12.6546862895679 | etot = -8.53011309593708 +153000 ekin = 2.33712749183089 | erot = 1.78656744402825 | epot = -12.6538080317178 | etot = -8.53011309585864 +154000 ekin = 2.28703010669271 | erot = 1.80529001826454 | epot = -12.6224332205718 | etot = -8.53011309561459 +155000 ekin = 2.22017210957738 | erot = 1.81456905274742 | epot = -12.5648542575675 | etot = -8.53011309524267 +156000 ekin = 2.1408721665017 | erot = 1.81646017186521 | epot = -12.4874454331416 | etot = -8.53011309477465 +157000 ekin = 2.05398632051146 | erot = 1.81400844427825 | epot = -12.3981078590399 | etot = -8.53011309425016 +158000 ekin = 1.96465269026301 | erot = 1.81075171604371 | epot = -12.305517500103 | etot = -8.53011309379623 +159000 ekin = 1.87738211880319 | erot = 1.80975809034341 | epot = -12.2172533025062 | etot = -8.53011309335963 +160000 ekin = 1.79637755657175 | erot = 1.81368342474274 | epot = -12.1401740743796 | etot = -8.53011309306516 +161000 ekin = 1.72479660822492 | erot = 1.82417298786657 | epot = -12.0790826890673 | etot = -8.53011309297584 +162000 ekin = 1.66403255347616 | erot = 1.84141406703866 | epot = -12.0355597136254 | etot = -8.53011309311057 +163000 ekin = 1.61344211817627 | erot = 1.86416684407897 | epot = -12.0077220556812 | etot = -8.53011309342599 +164000 ekin = 1.57053136480639 | erot = 1.89024538669855 | epot = -11.990889845331 | etot = -8.53011309382611 +165000 ekin = 1.53158684055262 | erot = 1.91735211282816 | epot = -11.9790520475667 | etot = -8.53011309418588 +166000 ekin = 1.49257533008373 | erot = 1.94405290672945 | epot = -11.9667413312082 | etot = -8.53011309439505 +167000 ekin = 1.45004739614814 | erot = 1.9705428218327 | epot = -11.9507033123727 | etot = -8.53011309439191 +168000 ekin = 1.40180339426578 | erot = 1.99893184094575 | epot = -11.9308483293895 | etot = -8.53011309417795 +169000 ekin = 1.34719230179007 | erot = 2.03295603374789 | epot = -11.9102614293485 | etot = -8.53011309381054 +170000 ekin = 1.28704969495272 | erot = 2.07721655562314 | epot = -11.8943793439504 | etot = -8.53011309337457 +171000 ekin = 1.22340120606629 | erot = 2.13620458401901 | epot = -11.8897188830155 | etot = -8.53011309293021 +172000 ekin = 1.15916399135854 | erot = 2.21333149138595 | epot = -11.9026085753701 | etot = -8.5301130926256 +173000 ekin = 1.09731722457336 | erot = 2.31014635554186 | epot = -11.9375766725986 | etot = -8.53011309248333 +174000 ekin = 1.04063961884127 | erot = 2.42581098119803 | epot = -11.9965636925781 | etot = -8.53011309253885 +175000 ekin = 0.991434959332988 | erot = 2.55687374585407 | epot = -12.0784217979906 | etot = -8.53011309280354 +176000 ekin = 0.951286219743537 | erot = 2.69734247997581 | epot = -12.1787417929831 | etot = -8.53011309326378 +177000 ekin = 0.920906931255968 | erot = 2.83907560795418 | epot = -12.2900956330861 | etot = -8.530113093876 +178000 ekin = 0.900110889875814 | erot = 2.97251922257665 | epot = -12.4027432070179 | etot = -8.53011309456542 +179000 ekin = 0.887921283965376 | erot = 3.08778217993959 | epot = -12.5058165591358 | etot = -8.53011309523079 +180000 ekin = 0.882819894460815 | erot = 3.17595008457009 | epot = -12.5888830747921 | etot = -8.53011309576116 +181000 ekin = 0.883094662246449 | erot = 3.23041576817405 | epot = -12.6436235264849 | etot = -8.53011309606437 +182000 ekin = 0.887197266497044 | erot = 3.24791323274169 | epot = -12.6652235953324 | etot = -8.53011309609369 +183000 ekin = 0.894005517566804 | erot = 3.22896613968051 | epot = -12.6530847531087 | etot = -8.53011309586139 +184000 ekin = 0.902922567053578 | erot = 3.17763362003998 | epot = -12.610669282523 | etot = -8.53011309542945 +185000 ekin = 0.913819897430199 | erot = 3.10068233612809 | epot = -12.5446153284403 | etot = -8.53011309488204 +186000 ekin = 0.926892274386944 | erot = 3.00648382594885 | epot = -12.4634891947413 | etot = -8.53011309440549 +187000 ekin = 0.942359343467903 | erot = 2.90341264008055 | epot = -12.3758850774298 | etot = -8.53011309388138 +188000 ekin = 0.960415128419174 | erot = 2.7995023321508 | epot = -12.2900305539847 | etot = -8.53011309341473 +189000 ekin = 0.981336580896324 | erot = 2.702219690544 | epot = -12.2136693644689 | etot = -8.53011309302854 +190000 ekin = 1.00543372733298 | erot = 2.61771835557185 | epot = -12.1532651756636 | etot = -8.53011309275873 +191000 ekin = 1.03305642669588 | erot = 2.55042331784814 | epot = -12.1135928371337 | etot = -8.53011309258972 +192000 ekin = 1.06458819978575 | erot = 2.502951492612 | epot = -12.0976527849401 | etot = -8.53011309254235 +193000 ekin = 1.10043008600686 | erot = 2.4759146106301 | epot = -12.1064577892569 | etot = -8.53011309261996 +194000 ekin = 1.14095348227996 | erot = 2.46790659075146 | epot = -12.1389731658498 | etot = -8.53011309281836 +195000 ekin = 1.18642396462085 | erot = 2.47566002440274 | epot = -12.1921970821463 | etot = -8.53011309312271 +196000 ekin = 1.2369145605392 | erot = 2.49438862695288 | epot = -12.2614162809965 | etot = -8.53011309350438 +197000 ekin = 1.29223924615382 | erot = 2.51832160491041 | epot = -12.3406739449846 | etot = -8.53011309392038 +198000 ekin = 1.35193471466299 | erot = 2.54139178285267 | epot = -12.4234395918359 | etot = -8.53011309432024 +199000 ekin = 1.41529957065347 | erot = 2.55798242673134 | epot = -12.5033950920399 | etot = -8.53011309465512 +200000 ekin = 1.481473900578 | erot = 2.56359779441153 | epot = -12.5751847898788 | etot = -8.53011309488927 +201000 ekin = 1.54952685169028 | erot = 2.55533485734996 | epot = -12.6349748040457 | etot = -8.53011309500544 +202000 ekin = 1.61852368373095 | erot = 2.53209551772288 | epot = -12.6807322964589 | etot = -8.53011309500508 +203000 ekin = 1.68755981245379 | erot = 2.49462961612359 | epot = -12.7123025234438 | etot = -8.53011309486638 +204000 ekin = 1.75576103234987 | erot = 2.44539440890692 | epot = -12.7312685359473 | etot = -8.53011309469053 +205000 ekin = 1.82226727517107 | erot = 2.38780081716033 | epot = -12.7401811867913 | etot = -8.53011309445995 +206000 ekin = 1.88619984147264 | erot = 2.32611076719096 | epot = -12.7424237028677 | etot = -8.53011309420411 +207000 ekin = 1.94660231588624 | erot = 2.26504166017975 | epot = -12.7417570700272 | etot = -8.5301130939612 +208000 ekin = 2.00235042264584 | erot = 2.20925458967812 | epot = -12.7417181061045 | etot = -8.5301130937805 +209000 ekin = 2.05203134834761 | erot = 2.16271925047937 | epot = -12.7448636925487 | etot = -8.53011309372176 +210000 ekin = 2.09381524344858 | erot = 2.12796343491006 | epot = -12.7518917722037 | etot = -8.53011309384504 +211000 ekin = 2.12537929046187 | erot = 2.10530160183663 | epot = -12.760793986487 | etot = -8.53011309418849 +212000 ekin = 2.14398845109537 | erot = 2.09226506761566 | epot = -12.7663666134465 | etot = -8.53011309473546 +213000 ekin = 2.14685083920782 | erot = 2.08357075606551 | epot = -12.7605346906603 | etot = -8.530113095387 +214000 ekin = 2.1317793355869 | erot = 2.07198437940519 | epot = -12.7338768105377 | etot = -8.53011309554561 +215000 ekin = 2.09740576159844 | erot = 2.05243678649467 | epot = -12.6799556440651 | etot = -8.53011309597196 +216000 ekin = 2.04414786569907 | erot = 2.01980811255998 | epot = -12.5940690742957 | etot = -8.53011309603668 +217000 ekin = 1.97496281847612 | erot = 1.97035714827555 | epot = -12.4754330625051 | etot = -8.53011309575345 +218000 ekin = 1.8948373238438 | erot = 1.90369037051482 | epot = -12.3286407894934 | etot = -8.53011309513472 +219000 ekin = 1.81041467830664 | erot = 1.82278463149711 | epot = -12.1633124040823 | etot = -8.5301130942786 +220000 ekin = 1.72938454080915 | erot = 1.73330150874472 | epot = -11.9927991427904 | etot = -8.53011309323654 +221000 ekin = 1.65959820381305 | erot = 1.64273176790434 | epot = -11.8324430640329 | etot = -8.53011309231554 +222000 ekin = 1.60845034453789 | erot = 1.55815968235264 | epot = -11.6967231184019 | etot = -8.53011309151133 +223000 ekin = 1.58228239188915 | erot = 1.48580466478771 | epot = -11.5982001475875 | etot = -8.53011309091067 +224000 ekin = 1.5856976551694 | erot = 1.43046423809878 | epot = -11.5462749838454 | etot = -8.5301130905772 +225000 ekin = 1.62100953317662 | erot = 1.39504063224572 | epot = -11.5461632559814 | etot = -8.53011309055906 +226000 ekin = 1.68783126437479 | erot = 1.38020176396467 | epot = -11.5981461192339 | etot = -8.53011309089441 +227000 ekin = 1.78271150290518 | erot = 1.38413372943446 | epot = -11.6969583246211 | etot = -8.53011309228148 +228000 ekin = 1.89495289262362 | erot = 1.40258789217287 | epot = -11.8276538782981 | etot = -8.53011309350161 +229000 ekin = 2.01170607721849 | erot = 1.42820655801896 | epot = -11.9700257301876 | etot = -8.53011309495016 +230000 ekin = 2.11989887159659 | erot = 1.4523540971715 | epot = -12.1023660650346 | etot = -8.53011309626653 +231000 ekin = 2.20759782077804 | erot = 1.46730876356808 | epot = -12.2050196815073 | etot = -8.53011309716122 +232000 ekin = 2.26562589153242 | erot = 1.46886009000392 | epot = -12.2645990789947 | etot = -8.53011309745836 +233000 ekin = 2.28822506975746 | erot = 1.45787535434379 | epot = -12.2762135212095 | etot = -8.53011309710823 +234000 ekin = 2.27464524977865 | erot = 1.43990370669335 | epot = -12.2446620527941 | etot = -8.53011309632208 +235000 ekin = 2.22825507530892 | erot = 1.42328017859116 | epot = -12.1816483492739 | etot = -8.53011309537382 +236000 ekin = 2.15494106311511 | erot = 1.41661045699289 | epot = -12.1016646145796 | etot = -8.53011309447159 +237000 ekin = 2.06197124561426 | erot = 1.42677729192205 | epot = -12.0188616312522 | etot = -8.53011309371585 +238000 ekin = 1.95733575736116 | erot = 1.45790014382963 | epot = -11.9453489943268 | etot = -8.53011309313597 +239000 ekin = 1.84937348817275 | erot = 1.51100787616932 | epot = -11.8904944570919 | etot = -8.53011309274985 +240000 ekin = 1.74634948667573 | erot = 1.58401675949076 | epot = -11.8604793387578 | etot = -8.53011309259134 +241000 ekin = 1.65579840431705 | erot = 1.67182932722843 | epot = -11.8577408242433 | etot = -8.53011309269777 +242000 ekin = 1.58370704114946 | erot = 1.76665328809221 | epot = -11.8804734223153 | etot = -8.53011309307363 +243000 ekin = 1.53379082409438 | erot = 1.85876363932185 | epot = -11.9226675570786 | etot = -8.53011309366237 +244000 ekin = 1.50713311675996 | erot = 1.93781479613261 | epot = -11.9750610072396 | etot = -8.53011309434702 +245000 ekin = 1.50232523408853 | erot = 1.99453085491372 | epot = -12.0269691839801 | etot = -8.53011309497784 +246000 ekin = 1.51606904510282 | erot = 2.02239007086936 | epot = -12.0685722113878 | etot = -8.53011309541565 +247000 ekin = 1.54406668998835 | erot = 2.01887471172768 | epot = -12.0930544972697 | etot = -8.53011309555362 +248000 ekin = 1.58197270416977 | erot = 1.9860852549186 | epot = -12.0981710544434 | etot = -8.53011309535498 +249000 ekin = 1.62609171467958 | erot = 1.93029875238694 | epot = -12.0865035619571 | etot = -8.53011309489059 +250000 ekin = 1.67387536281809 | erot = 1.86081409573892 | epot = -12.0648025528069 | etot = -8.53011309424987 +251000 ekin = 1.72391096985858 | erot = 1.78844826295717 | epot = -12.0424723264225 | etot = -8.5301130936067 +252000 ekin = 1.7753819071169 | erot = 1.7236719123789 | epot = -12.0291669125776 | etot = -8.53011309308178 +253000 ekin = 1.82754829280947 | erot = 1.67492092834063 | epot = -12.0325823139111 | etot = -8.53011309276105 +254000 ekin = 1.87961881561723 | erot = 1.64770020961713 | epot = -12.0574321179074 | etot = -8.53011309267301 +255000 ekin = 1.93045785731808 | erot = 1.64434942869014 | epot = -12.1049203788171 | etot = -8.5301130928089 +256000 ekin = 1.97849877464051 | erot = 1.66421751998761 | epot = -12.1728293877676 | etot = -8.53011309313951 +257000 ekin = 2.0217566179138 | erot = 1.70407398948232 | epot = -12.2559437010212 | etot = -8.53011309362509 +258000 ekin = 2.05791961396887 | erot = 1.75862748975153 | epot = -12.3466601979401 | etot = -8.53011309421969 +259000 ekin = 2.08450645969242 | erot = 1.82109836581008 | epot = -12.4357179203749 | etot = -8.53011309487241 +260000 ekin = 2.09907285067837 | erot = 1.88382726111915 | epot = -12.5130132073275 | etot = -8.53011309552994 +261000 ekin = 2.09944572596161 | erot = 1.93893768787249 | epot = -12.5684965099611 | etot = -8.53011309612699 +262000 ekin = 2.08396569038711 | erot = 1.97908462797729 | epot = -12.5931634149734 | etot = -8.53011309660901 +263000 ekin = 2.05172676882021 | erot = 1.9982090888738 | epot = -12.580048954553 | etot = -8.53011309685898 +264000 ekin = 2.00296719649569 | erot = 1.9928343917862 | epot = -12.5259146850348 | etot = -8.53011309675296 +265000 ekin = 1.93948872899132 | erot = 1.96339266268781 | epot = -12.4329944878833 | etot = -8.53011309620415 +266000 ekin = 1.86494390143915 | erot = 1.91505343003299 | epot = -12.3101104266354 | etot = -8.53011309516322 +267000 ekin = 1.78505719746833 | erot = 1.85721593585793 | epot = -12.1723862273132 | etot = -8.53011309398698 +268000 ekin = 1.70605852586669 | erot = 1.80175587067256 | epot = -12.0379274893394 | etot = -8.53011309280011 +269000 ekin = 1.63387234043008 | erot = 1.76055577812986 | epot = -11.9245412104251 | etot = -8.53011309186521 +270000 ekin = 1.57342106955824 | erot = 1.74281009478432 | epot = -11.8463442556698 | etot = -8.53011309132727 +271000 ekin = 1.52797485202415 | erot = 1.75341085935497 | epot = -11.8114988026157 | etot = -8.53011309123661 +272000 ekin = 1.49894876525735 | erot = 1.79234603399532 | epot = -11.8214078908094 | etot = -8.53011309155678 +273000 ekin = 1.48604758198122 | erot = 1.85507402496715 | epot = -11.8712346991386 | etot = -8.5301130921902 +274000 ekin = 1.48766345157073 | erot = 1.93349346053598 | epot = -11.9512700051694 | etot = -8.53011309306265 +275000 ekin = 1.50135017863795 | erot = 2.01723774122155 | epot = -12.0487010137587 | etot = -8.5301130938992 +276000 ekin = 1.52425343307295 | erot = 2.09653669779255 | epot = -12.1509032254467 | etot = -8.53011309458124 +277000 ekin = 1.55417046599777 | erot = 2.16339336358524 | epot = -12.2476769246678 | etot = -8.53011309508482 +278000 ekin = 1.58883002210858 | erot = 2.21269572879347 | epot = -12.3316388462086 | etot = -8.53011309530658 +279000 ekin = 1.62657848626996 | erot = 2.24273575291771 | epot = -12.3994273344821 | etot = -8.53011309529447 +280000 ekin = 1.6662646237581 | erot = 2.25488508621539 | epot = -12.4512628051112 | etot = -8.53011309513769 +281000 ekin = 1.70666329888322 | erot = 2.2528781375611 | epot = -12.4896545313672 | etot = -8.5301130949229 +282000 ekin = 1.74606224489442 | erot = 2.24193390477342 | epot = -12.5181092443714 | etot = -8.53011309470351 +283000 ekin = 1.78229604375783 | erot = 2.22773335199481 | epot = -12.5401424902721 | etot = -8.53011309451947 +284000 ekin = 1.81303392681889 | erot = 2.21528431693992 | epot = -12.5584313381479 | etot = -8.53011309438912 +285000 ekin = 1.83626784551359 | erot = 2.20859920573473 | epot = -12.5749801456019 | etot = -8.53011309435358 +286000 ekin = 1.85056798130881 | erot = 2.20962029353652 | epot = -12.5903013692877 | etot = -8.53011309444239 +287000 ekin = 1.8550635304434 | erot = 2.21784540833844 | epot = -12.6030220334124 | etot = -8.53011309463059 +288000 ekin = 1.8494233981353 | erot = 2.23075201933167 | epot = -12.6102885123078 | etot = -8.53011309484083 +289000 ekin = 1.8339088801736 | erot = 2.24488012942888 | epot = -12.6089021045818 | etot = -8.53011309497935 +290000 ekin = 1.80943255390652 | erot = 2.2572237152992 | epot = -12.5967693641603 | etot = -8.53011309495454 +291000 ekin = 1.77754353319109 | erot = 2.26619423186307 | epot = -12.57385085985 | etot = -8.53011309479584 +292000 ekin = 1.74029196122666 | erot = 2.27170357096951 | epot = -12.5421086267524 | etot = -8.5301130945562 +293000 ekin = 1.6999754354036 | erot = 2.27474290666544 | epot = -12.5048314363832 | etot = -8.53011309431417 +294000 ekin = 1.65879913990678 | erot = 2.27646633894027 | epot = -12.4653785730009 | etot = -8.53011309415386 +295000 ekin = 1.61857194087987 | erot = 2.27728965532028 | epot = -12.4259746903009 | etot = -8.53011309410079 +296000 ekin = 1.58063856927617 | erot = 2.27661684716244 | epot = -12.387368510527 | etot = -8.5301130940884 +297000 ekin = 1.54603085638124 | erot = 2.27331893745141 | epot = -12.3494628879054 | etot = -8.53011309407273 +298000 ekin = 1.51552933019762 | erot = 2.26654381109844 | epot = -12.3121862352837 | etot = -8.53011309398763 +299000 ekin = 1.48978666564629 | erot = 2.25633296635495 | epot = -12.2762327258636 | etot = -8.53011309386239 +300000 ekin = 1.46918272389791 | erot = 2.24345468614642 | epot = -12.242750503802 | etot = -8.53011309375768 +301000 ekin = 1.45354278560875 | erot = 2.22882911340882 | epot = -12.2124849927865 | etot = -8.5301130937689 +302000 ekin = 1.44183301629794 | erot = 2.21276714678519 | epot = -12.1847132569687 | etot = -8.53011309388561 +303000 ekin = 1.43225770121122 | erot = 2.19458092752688 | epot = -12.1569517228355 | etot = -8.53011309409737 +304000 ekin = 1.42259637356991 | erot = 2.17276750288897 | epot = -12.1254769707815 | etot = -8.53011309432262 +305000 ekin = 1.41064586326832 | erot = 2.14566468388069 | epot = -12.0864236416132 | etot = -8.5301130944642 +306000 ekin = 1.39473877107246 | erot = 2.11230934515816 | epot = -12.0371612106968 | etot = -8.53011309446616 +307000 ekin = 1.3740115615447 | erot = 2.07305527676066 | epot = -11.9771799326147 | etot = -8.53011309430936 +308000 ekin = 1.3485247052802 | erot = 2.02957445559338 | epot = -11.9082122549388 | etot = -8.53011309406522 +309000 ekin = 1.31899505489831 | erot = 1.9842726911903 | epot = -11.8333808399303 | etot = -8.53011309384171 +310000 ekin = 1.28628826657229 | erot = 1.93930156456122 | epot = -11.7557029248838 | etot = -8.53011309375026 +311000 ekin = 1.25093726244378 | erot = 1.89525998935024 | epot = -11.6763103458619 | etot = -8.53011309406784 +312000 ekin = 1.21290642809376 | erot = 1.84947048977035 | epot = -11.5924900122399 | etot = -8.53011309437575 +313000 ekin = 1.1714184611298 | erot = 1.79876682021561 | epot = -11.5002983761237 | etot = -8.53011309477825 +314000 ekin = 1.07288272942862 | erot = 1.70848696881406 | epot = -11.311482847552 | etot = -8.5301131493093 +315000 ekin = 0.929305233250754 | erot = 1.46737286493929 | epot = -10.9267911417344 | etot = -8.53011304354439 +316000 ekin = 1.3343895371699 | erot = 1.37623199915563 | epot = -11.2407347047628 | etot = -8.53011316843732 +317000 ekin = 1.400093717002 | erot = 1.31826590785373 | epot = -11.2484727303605 | etot = -8.53011310550475 +318000 ekin = 1.4311535991829 | erot = 1.25971123043266 | epot = -11.2209779347353 | etot = -8.53011310511977 +319000 ekin = 1.45754379434808 | erot = 1.20520642772615 | epot = -11.1928633267497 | etot = -8.53011310467545 +320000 ekin = 1.48149893345566 | erot = 1.15864569690776 | epot = -11.17025773465 | etot = -8.53011310428661 +321000 ekin = 1.50513128439723 | erot = 1.1235040010055 | epot = -11.1587483894097 | etot = -8.53011310400692 +322000 ekin = 1.52997806002378 | erot = 1.10223049025858 | epot = -11.1623216541776 | etot = -8.53011310389523 +323000 ekin = 1.55672107909495 | erot = 1.09578101873747 | epot = -11.182615201786 | etot = -8.53011310395358 +324000 ekin = 1.58511366200745 | erot = 1.10363080456385 | epot = -11.2188575707121 | etot = -8.53011310414085 +325000 ekin = 1.61412294527432 | erot = 1.12419697508963 | epot = -11.2684330247499 | etot = -8.5301131043859 +326000 ekin = 1.64224941760032 | erot = 1.15551879655626 | epot = -11.327881318772 | etot = -8.53011310461539 +327000 ekin = 1.66792915391916 | erot = 1.19590561828287 | epot = -11.3939478769661 | etot = -8.53011310476403 +328000 ekin = 1.68988361976014 | erot = 1.24442310373763 | epot = -11.4644198283235 | etot = -8.53011310482578 +329000 ekin = 1.70729453548122 | erot = 1.30088738083626 | epot = -11.5382950211521 | etot = -8.53011310483462 +330000 ekin = 1.71977920215653 | erot = 1.36542606219528 | epot = -11.6153183691923 | etot = -8.53011310484046 +331000 ekin = 1.7271994815718 | erot = 1.43788972641168 | epot = -11.6952023128944 | etot = -8.53011310491089 +332000 ekin = 1.72935048705178 | erot = 1.51741015576131 | epot = -11.7768737478656 | etot = -8.53011310505251 +333000 ekin = 1.72589292388536 | erot = 1.60231164706421 | epot = -11.8583176761893 | etot = -8.53011310523976 +334000 ekin = 1.71641096845526 | erot = 1.69042382797069 | epot = -11.9369479018441 | etot = -8.53011310541811 +335000 ekin = 1.70061954221322 | erot = 1.77963047985444 | epot = -12.010363127601 | etot = -8.5301131055333 +336000 ekin = 1.67861266632182 | erot = 1.86835013660108 | epot = -12.0770759084894 | etot = -8.53011310556652 +337000 ekin = 1.65104084371354 | erot = 1.95564880215523 | epot = -12.1368027514031 | etot = -8.5301131055343 +338000 ekin = 1.61919653971752 | erot = 2.04088006325108 | epot = -12.190189708458 | etot = -8.53011310548938 +339000 ekin = 1.58494018858508 | erot = 2.12306951704665 | epot = -12.238122811097 | etot = -8.53011310546525 +340000 ekin = 1.55068751498696 | erot = 2.20045691490743 | epot = -12.2812575353507 | etot = -8.53011310545628 +341000 ekin = 1.51939352315548 | erot = 2.27052960843886 | epot = -12.3200362370415 | etot = -8.53011310544716 +342000 ekin = 1.49422831422776 | erot = 2.33048372011776 | epot = -12.3548251398142 | etot = -8.53011310546866 +343000 ekin = 1.47765440209368 | erot = 2.37774277923671 | epot = -12.3855102869164 | etot = -8.53011310558606 +344000 ekin = 1.47024986717927 | erot = 2.41039440931555 | epot = -12.4107573822795 | etot = -8.53011310578464 +345000 ekin = 1.4703254442581 | erot = 2.42787360989988 | epot = -12.4283121600592 | etot = -8.53011310590122 +346000 ekin = 1.47497435411168 | erot = 2.43200037641058 | epot = -12.4370878362722 | etot = -8.53011310574992 +347000 ekin = 1.48176297397457 | erot = 2.42757307622205 | epot = -12.4394491555202 | etot = -8.53011310532358 +348000 ekin = 1.48960567691877 | erot = 2.42152466454833 | epot = -12.4412434462867 | etot = -8.53011310481961 +349000 ekin = 1.49842206767879 | erot = 2.42094801211174 | epot = -12.449483184191 | etot = -8.53011310440048 +350000 ekin = 1.50804667267444 | erot = 2.43083585672827 | epot = -12.4689956337612 | etot = -8.53011310435853 +351000 ekin = 1.51733539244436 | erot = 2.45275056185542 | epot = -12.5001990588662 | etot = -8.53011310456645 +352000 ekin = 1.52440681732 | erot = 2.48551818836661 | epot = -12.5400381105947 | etot = -8.53011310490808 +353000 ekin = 1.52713336973071 | erot = 2.52632890408686 | epot = -12.5835753790747 | etot = -8.53011310525712 +354000 ekin = 1.52372188533753 | erot = 2.57191593401478 | epot = -12.6257509248866 | etot = -8.53011310553432 +355000 ekin = 1.51309115687089 | erot = 2.61929569219585 | epot = -12.6624999548058 | etot = -8.53011310573909 +356000 ekin = 1.49483332847629 | erot = 2.66580549560282 | epot = -12.690751930001 | etot = -8.53011310592193 +357000 ekin = 1.46901113664047 | erot = 2.70863650615431 | epot = -12.7077607489362 | etot = -8.5301131061414 +358000 ekin = 1.43592917031781 | erot = 2.74427787084649 | epot = -12.7103201475722 | etot = -8.53011310640789 +359000 ekin = 1.39610164165407 | erot = 2.76842107185796 | epot = -12.6946358201685 | etot = -8.5301131066565 +360000 ekin = 1.3504767265446 | erot = 2.77663698694861 | epot = -12.6572268202645 | etot = -8.53011310677133 +361000 ekin = 1.30076611042313 | erot = 2.76564868782872 | epot = -12.5965279049014 | etot = -8.53011310664958 +362000 ekin = 1.24961928501762 | erot = 2.73457480734076 | epot = -12.5143071986249 | etot = -8.53011310626656 +363000 ekin = 1.20045386452402 | erot = 2.68545051258155 | epot = -12.4160174827976 | etot = -8.530113105692 +364000 ekin = 1.157102610977 | erot = 2.62295556817078 | epot = -12.3101712839486 | etot = -8.53011310480086 +365000 ekin = 1.12337541340606 | erot = 2.55368748907328 | epot = -12.2071760067613 | etot = -8.53011310428193 +366000 ekin = 1.10127753424493 | erot = 2.48317695958238 | epot = -12.1145675977517 | etot = -8.53011310392434 +367000 ekin = 1.09158671746534 | erot = 2.41562896418526 | epot = -12.0373287854038 | etot = -8.53011310375322 +368000 ekin = 1.09395460107056 | erot = 2.35367302017297 | epot = -11.9777407249947 | etot = -8.53011310375121 +369000 ekin = 1.10707029824331 | erot = 2.29842564871272 | epot = -11.9356090508305 | etot = -8.53011310387444 +370000 ekin = 1.12891021359741 | erot = 2.24980412691876 | epot = -11.9088274446063 | etot = -8.53011310409015 +371000 ekin = 1.15702393729329 | erot = 2.20683986953329 | epot = -11.8939769111755 | etot = -8.53011310434893 +372000 ekin = 1.1888151292629 | erot = 2.16808122068957 | epot = -11.8870094545637 | etot = -8.53011310461122 +373000 ekin = 1.22180472347242 | erot = 2.13193560462625 | epot = -11.8838534329408 | etot = -8.5301131048421 +374000 ekin = 1.25386446213045 | erot = 2.0969644455036 | epot = -11.8809420126469 | etot = -8.53011310501288 +375000 ekin = 1.2834073568592 | erot = 2.06212828826987 | epot = -11.8756487502314 | etot = -8.53011310510234 +376000 ekin = 1.30952081504534 | erot = 2.02696442652639 | epot = -11.8665983466716 | etot = -8.53011310509989 +377000 ekin = 1.33202999726286 | erot = 1.99167753887158 | epot = -11.8538206411415 | etot = -8.53011310500704 +378000 ekin = 1.35148382625458 | erot = 1.95712256046334 | epot = -11.8387194915564 | etot = -8.5301131048385 +379000 ekin = 1.369064102421 | erot = 1.92466782261762 | epot = -11.82384502966 | etot = -8.53011310462137 +380000 ekin = 1.38611586816741 | erot = 1.89583861081395 | epot = -11.8120675838441 | etot = -8.53011310486269 +381000 ekin = 1.40217385032451 | erot = 1.87134526426162 | epot = -11.803632219315 | etot = -8.53011310472886 +382000 ekin = 1.41800173053399 | erot = 1.85196748545548 | epot = -11.8000823206103 | etot = -8.53011310462078 +383000 ekin = 1.43471626247799 | erot = 1.83825951701721 | epot = -11.8030888840428 | etot = -8.53011310454761 +384000 ekin = 1.45338249836178 | erot = 1.8303714900458 | epot = -11.8138670929096 | etot = -8.53011310450204 +385000 ekin = 1.47500130812885 | erot = 1.82815692745039 | epot = -11.8332713400434 | etot = -8.53011310446414 +386000 ekin = 1.50055250094717 | erot = 1.83139934862293 | epot = -11.8620649539819 | etot = -8.5301131044118 +387000 ekin = 1.53104646326555 | erot = 1.84005108459159 | epot = -11.9012106521924 | etot = -8.53011310433528 +388000 ekin = 1.56751609348179 | erot = 1.85434854378498 | epot = -11.9519777415169 | etot = -8.53011310425013 +389000 ekin = 1.61088446669801 | erot = 1.87469764895861 | epot = -12.0156952198589 | etot = -8.53011310420226 +390000 ekin = 1.66167288139125 | erot = 1.90128526220805 | epot = -12.0930712478648 | etot = -8.53011310426552 +391000 ekin = 1.71956364223298 | erot = 1.93346596746207 | epot = -12.1831427142166 | etot = -8.5301131045216 +392000 ekin = 1.78290672529176 | erot = 1.96909292130231 | epot = -12.2821127516394 | etot = -8.53011310504532 +393000 ekin = 1.84827871010929 | erot = 2.00406071425718 | epot = -12.3824525302018 | etot = -8.53011310583528 +394000 ekin = 1.91039848955051 | erot = 2.03249756432607 | epot = -12.4730091606569 | etot = -8.53011310678034 +395000 ekin = 1.9626508412109 | erot = 2.04794740083118 | epot = -12.540711349686 | etot = -8.53011310764391 +396000 ekin = 1.99833003479206 | erot = 2.0454869435874 | epot = -12.5739300865153 | etot = -8.53011310813587 +397000 ekin = 2.0123250581197 | erot = 2.02401360401976 | epot = -12.5664517701983 | etot = -8.53011310805884 +398000 ekin = 2.00252306207336 | erot = 1.98743944257818 | epot = -12.5200756120851 | etot = -8.53011310743354 +399000 ekin = 1.9701718559996 | erot = 1.94392108511941 | epot = -12.4442060476114 | etot = -8.5301131064924 +400000 ekin = 1.91900875366626 | erot = 1.90345223754713 | epot = -12.3525740967566 | etot = -8.53011310554319 +401000 ekin = 1.85370867757513 | erot = 1.87511245492143 | epot = -12.2589342373134 | etot = -8.53011310481684 +402000 ekin = 1.77849786328493 | erot = 1.86519132439144 | epot = -12.1738022920808 | etot = -8.53011310440448 +403000 ekin = 1.69647765085585 | erot = 1.87662651194791 | epot = -12.1032172670431 | etot = -8.53011310423931 +404000 ekin = 1.60979304525873 | erot = 1.90948179463012 | epot = -12.0493879441535 | etot = -8.53011310426464 +405000 ekin = 1.52031831980354 | erot = 1.96148591335594 | epot = -12.0119173375337 | etot = -8.53011310437419 +406000 ekin = 1.43052069774053 | erot = 2.02884810423333 | epot = -11.9894819063522 | etot = -8.53011310437832 +407000 ekin = 1.34451311631117 | erot = 2.10762662358732 | epot = -11.9822528435709 | etot = -8.53011310367242 +408000 ekin = 1.27105659597624 | erot = 2.19486129527893 | epot = -11.9960309945651 | etot = -8.53011310330992 +409000 ekin = 1.13887966167889 | erot = 2.29455518643042 | epot = -11.9635479631131 | etot = -8.5301131150038 +410000 ekin = 1.06340398971496 | erot = 2.43839727639424 | epot = -12.0319143782641 | etot = -8.53011311215495 +411000 ekin = 1.12994363439163 | erot = 2.56530077013229 | epot = -12.2253575154564 | etot = -8.53011311093251 +412000 ekin = 1.18303314251565 | erot = 2.647961367565 | epot = -12.3611076219087 | etot = -8.53011311182804 +413000 ekin = 1.26155297788366 | erot = 2.71721639006694 | epot = -12.5088824809558 | etot = -8.5301131130052 +414000 ekin = 1.3509234915351 | erot = 2.76712696986896 | epot = -12.6481635756115 | etot = -8.53011311420743 +415000 ekin = 1.43876511602364 | erot = 2.79254621486906 | epot = -12.7614244458774 | etot = -8.53011311498468 +416000 ekin = 1.51568555880255 | erot = 2.79087249527984 | epot = -12.8366711691915 | etot = -8.53011311510912 +417000 ekin = 1.5774627292708 | erot = 2.76317937782424 | epot = -12.8707552217669 | etot = -8.53011311467188 +418000 ekin = 1.62492964319337 | erot = 2.71407200335297 | epot = -12.8691147604605 | etot = -8.53011311391414 +419000 ekin = 1.66144511720312 | erot = 2.6494832898614 | epot = -12.8410415202834 | etot = -8.53011311321891 +420000 ekin = 1.69059185762612 | erot = 2.57483616462589 | epot = -12.7955411349095 | etot = -8.53011311265746 +421000 ekin = 1.71537831168895 | erot = 2.4944848692942 | epot = -12.7399762932607 | etot = -8.53011311227753 +422000 ekin = 1.73777830628493 | erot = 2.41134366235769 | epot = -12.6792350807076 | etot = -8.53011311206497 +423000 ekin = 1.75875042276785 | erot = 2.32696083577665 | epot = -12.6158243705244 | etot = -8.5301131119799 +424000 ekin = 1.77846413727746 | erot = 2.24181259776204 | epot = -12.5503898470151 | etot = -8.53011311197561 +425000 ekin = 1.79665710139619 | erot = 2.15579348528976 | epot = -12.4825636984917 | etot = -8.53011311180572 +426000 ekin = 1.81317574252429 | erot = 2.0690861526654 | epot = -12.4123750070692 | etot = -8.53011311187953 +427000 ekin = 1.82711019090163 | erot = 1.98123134137931 | epot = -12.3384546442035 | etot = -8.53011311192255 +428000 ekin = 1.83751691854821 | erot = 1.89199984736734 | epot = -12.2596298778276 | etot = -8.53011311191205 +429000 ekin = 1.84368310695259 | erot = 1.80177215302921 | epot = -12.1755683718219 | etot = -8.53011311184013 +430000 ekin = 1.84519909790049 | erot = 1.71159843544078 | epot = -12.0869106450535 | etot = -8.53011311171223 +431000 ekin = 1.8419824729196 | erot = 1.62310758133309 | epot = -11.9952031657953 | etot = -8.53011311154265 +432000 ekin = 1.83426509469808 | erot = 1.5384228551188 | epot = -11.9028010611701 | etot = -8.53011311135323 +433000 ekin = 1.82255993369577 | erot = 1.46009341020983 | epot = -11.8127664550844 | etot = -8.53011311117885 +434000 ekin = 1.8075108581923 | erot = 1.39007773702003 | epot = -11.7277017062243 | etot = -8.53011311101194 +435000 ekin = 1.78989394282613 | erot = 1.32998390314055 | epot = -11.6499909568369 | etot = -8.53011311087023 +436000 ekin = 1.77056724604991 | erot = 1.28100064172276 | epot = -11.5816809985409 | etot = -8.53011311076826 +437000 ekin = 1.75036829512574 | erot = 1.24377047064084 | epot = -11.5242518764822 | etot = -8.53011311071567 +438000 ekin = 1.73003454471314 | erot = 1.21832954508395 | epot = -11.4784772005229 | etot = -8.53011311072585 +439000 ekin = 1.71009916119256 | erot = 1.20407719866515 | epot = -11.444289470637 | etot = -8.53011311077925 +440000 ekin = 1.6909660003284 | erot = 1.19975997138874 | epot = -11.4208390825869 | etot = -8.53011311086975 +441000 ekin = 1.67263636924185 | erot = 1.20336882729014 | epot = -11.4061183077393 | etot = -8.5301131112073 +442000 ekin = 1.65454003555858 | erot = 1.21209014500598 | epot = -11.3967432919143 | etot = -8.5301131113497 +443000 ekin = 1.63689233562187 | erot = 1.22351444913945 | epot = -11.3905198962988 | etot = -8.5301131115375 +444000 ekin = 1.61963083195094 | erot = 1.23489712396683 | epot = -11.3846410676151 | etot = -8.53011311169732 +445000 ekin = 1.60286309976439 | erot = 1.24366705310612 | epot = -11.3766432646847 | etot = -8.53011311181423 +446000 ekin = 1.58694903183935 | erot = 1.24767642065071 | epot = -11.3647385643679 | etot = -8.53011311187784 +447000 ekin = 1.57243059659248 | erot = 1.24537195304132 | epot = -11.3479156615357 | etot = -8.53011311190193 +448000 ekin = 1.56000091269129 | erot = 1.23594098261454 | epot = -11.3260550071527 | etot = -8.53011311184687 +449000 ekin = 1.55055832679574 | erot = 1.21941073242635 | epot = -11.3000821709566 | etot = -8.53011311173451 +450000 ekin = 1.54505171747098 | erot = 1.19665850060397 | epot = -11.2718233296474 | etot = -8.53011311157245 +451000 ekin = 1.54440025802266 | erot = 1.16936613900744 | epot = -11.2438795084035 | etot = -8.53011311137341 +452000 ekin = 1.54941604020834 | erot = 1.13989972058507 | epot = -11.2194288719472 | etot = -8.5301131111538 +453000 ekin = 1.56073218733759 | erot = 1.11111895993854 | epot = -11.2019642583116 | etot = -8.5301131110355 +454000 ekin = 1.57840116510927 | erot = 1.08594835310017 | epot = -11.1944626290754 | etot = -8.53011311086592 +455000 ekin = 1.601995726954 | erot = 1.06716100526496 | epot = -11.1992698429482 | etot = -8.53011311072925 +456000 ekin = 1.63102931523391 | erot = 1.05734777204784 | epot = -11.2184901979328 | etot = -8.53011311065108 +457000 ekin = 1.66465491829929 | erot = 1.05859720823486 | epot = -11.25336523717 | etot = -8.53011311063581 +458000 ekin = 1.70170935167593 | erot = 1.07231891092448 | epot = -11.3041413732864 | etot = -8.53011311068599 +459000 ekin = 1.7407794029015 | erot = 1.09914653783994 | epot = -11.3700390515413 | etot = -8.53011311079982 +460000 ekin = 1.78028759701322 | erot = 1.13890397190042 | epot = -11.4493046798752 | etot = -8.5301131109616 +461000 ekin = 1.81860197242949 | erot = 1.19067102876365 | epot = -11.539386112353 | etot = -8.53011311115989 +462000 ekin = 1.85415391005744 | erot = 1.25289584358374 | epot = -11.6371628650211 | etot = -8.53011311137988 +463000 ekin = 1.88554792944948 | erot = 1.3235024717984 | epot = -11.739163512856 | etot = -8.53011311160815 +464000 ekin = 1.91164681845144 | erot = 1.40002350523732 | epot = -11.8417834355221 | etot = -8.5301131118333 +465000 ekin = 1.93162421638187 | erot = 1.47973907161313 | epot = -11.9414764000402 | etot = -8.5301131120452 +466000 ekin = 1.94498500126989 | erot = 1.55982523463937 | epot = -12.0349233481435 | etot = -8.53011311223423 +467000 ekin = 1.95156193454112 | erot = 1.63751691044159 | epot = -12.1191919573735 | etot = -8.53011311239078 +468000 ekin = 1.95150012931985 | erot = 1.71026532451092 | epot = -12.1918785663379 | etot = -8.53011311250716 +469000 ekin = 1.94523738406744 | erot = 1.7759064103245 | epot = -12.2512569069617 | etot = -8.53011311256974 +470000 ekin = 1.93348412613007 | erot = 1.83286583557099 | epot = -12.2964630742777 | etot = -8.53011311257661 +471000 ekin = 1.91719298127392 | erot = 1.88021093656515 | epot = -12.3275170303717 | etot = -8.53011311253268 +472000 ekin = 1.89750254537298 | erot = 1.91763317251143 | epot = -12.3452488303327 | etot = -8.53011311244833 +473000 ekin = 1.87564239828497 | erot = 1.94536290421053 | epot = -12.3511184148396 | etot = -8.53011311234412 +474000 ekin = 1.85280042951765 | erot = 1.96399915053207 | epot = -12.3469126922909 | etot = -8.53011311224115 +475000 ekin = 1.82997212692377 | erot = 1.9743433684352 | epot = -12.3344286075125 | etot = -8.53011311215353 +476000 ekin = 1.80782991664007 | erot = 1.97731520040876 | epot = -12.3152582291305 | etot = -8.53011311208166 +477000 ekin = 1.78665653477381 | erot = 1.97399991971349 | epot = -12.2907695664986 | etot = -8.53011311201126 +478000 ekin = 1.76636958091236 | erot = 1.9658140143465 | epot = -12.2622967071795 | etot = -8.5301131119206 +479000 ekin = 1.74662905134933 | erot = 1.95469632259907 | epot = -12.2314384857418 | etot = -8.53011311179338 +480000 ekin = 1.72698437878123 | erot = 1.9431887679411 | epot = -12.2002862583526 | etot = -8.53011311163024 +481000 ekin = 1.70700474377422 | erot = 1.93430214046924 | epot = -12.1714199956951 | etot = -8.53011311145166 +482000 ekin = 1.68635525356891 | erot = 1.93116021406649 | epot = -12.147628578926 | etot = -8.53011311129063 +483000 ekin = 1.66481678021135 | erot = 1.93652118160286 | epot = -12.1314510729945 | etot = -8.53011311118025 +484000 ekin = 1.6422770599304 | erot = 1.95232513145262 | epot = -12.124715302525 | etot = -8.53011311114202 +485000 ekin = 1.61901562080308 | erot = 1.97931073968796 | epot = -12.1284394716016 | etot = -8.53011311111052 +486000 ekin = 1.59577228279584 | erot = 2.01691499832701 | epot = -12.1428003923466 | etot = -8.53011311122377 +487000 ekin = 1.5726976073156 | erot = 2.06349128121944 | epot = -12.166302000014 | etot = -8.53011311147895 +488000 ekin = 1.54979615320385 | erot = 2.11629853285763 | epot = -12.1962077977342 | etot = -8.53011311167275 +489000 ekin = 1.52793571893382 | erot = 2.17194986392789 | epot = -12.2299986947139 | etot = -8.53011311185218 +490000 ekin = 1.50872304470115 | erot = 2.22662776559679 | epot = -12.2654639222932 | etot = -8.53011311199526 +491000 ekin = 1.49451121745785 | erot = 2.27632252256503 | epot = -12.3009468521215 | etot = -8.53011311209864 +492000 ekin = 1.48823109411415 | erot = 2.31702824482111 | epot = -12.3353724511176 | etot = -8.53011311218238 +493000 ekin = 1.49518318209271 | erot = 2.34597345237406 | epot = -12.3712697461198 | etot = -8.53011311165304 +494000 ekin = 1.51845501165919 | erot = 2.36107283299034 | epot = -12.4096409568443 | etot = -8.53011311219474 +495000 ekin = 1.55341225536929 | erot = 2.35806327093555 | epot = -12.4415886369949 | etot = -8.53011311069005 +496000 ekin = 1.60682048122344 | erot = 2.3340672304928 | epot = -12.4710008246549 | etot = -8.53011311293862 +497000 ekin = 1.66595753312185 | erot = 2.29001283524384 | epot = -12.4860834812982 | etot = -8.53011311293247 +498000 ekin = 1.73079985976382 | erot = 2.22455469203371 | epot = -12.4854676647411 | etot = -8.53011311294352 +499000 ekin = 1.79938231063312 | erot = 2.13975923972669 | epot = -12.4692546631917 | etot = -8.53011311283187 +500000 ekin = 1.86459078890622 | erot = 2.04085817004223 | epot = -12.4355620715728 | etot = -8.53011311262434 +501000 ekin = 1.92273434830708 | erot = 1.93494769033077 | epot = -12.3877951508818 | etot = -8.53011311224398 +502000 ekin = 1.97166638935067 | erot = 1.83018302876625 | epot = -12.3319625299275 | etot = -8.53011311181053 +503000 ekin = 2.01030983363916 | erot = 1.73409537515224 | epot = -12.2745183201332 | etot = -8.53011311134178 +504000 ekin = 2.03852387656583 | erot = 1.65386645969169 | epot = -12.2225034472042 | etot = -8.53011311094666 +505000 ekin = 2.05672143890249 | erot = 1.5951695431987 | epot = -12.182004092794 | etot = -8.53011311069283 +506000 ekin = 2.06541322369564 | erot = 1.56133329124062 | epot = -12.1568596255599 | etot = -8.53011311062362 +507000 ekin = 2.06489683747097 | erot = 1.55298683202232 | epot = -12.1479967802499 | etot = -8.53011311075663 +508000 ekin = 2.05510409508288 | erot = 1.56796083678997 | epot = -12.1531780429542 | etot = -8.53011311108135 +509000 ekin = 2.03562755335735 | erot = 1.6014641311663 | epot = -12.1672047960773 | etot = -8.53011311155361 +510000 ekin = 2.0059290836208 | erot = 1.64659845424943 | epot = -12.1826406499626 | etot = -8.53011311209234 +511000 ekin = 1.9656968001201 | erot = 1.69527026509278 | epot = -12.1910801777999 | etot = -8.53011311258698 +512000 ekin = 1.91525552531113 | erot = 1.73945419950567 | epot = -12.1848228377404 | etot = -8.53011311292356 +513000 ekin = 1.85587746893783 | erot = 1.77257277562009 | epot = -12.1585633575815 | etot = -8.53011311302363 +514000 ekin = 1.78983987134752 | erot = 1.79060149181183 | epot = -12.1105544760337 | etot = -8.53011311287438 +515000 ekin = 1.72017129591416 | erot = 1.7925412010645 | epot = -12.0428256095076 | etot = -8.53011311252899 +516000 ekin = 1.65040042950193 | erot = 1.78043480915809 | epot = -11.9609483505948 | etot = -8.53011311193474 +517000 ekin = 1.58404068014581 | erot = 1.75852731252286 | epot = -11.8726811041263 | etot = -8.5301131114576 +518000 ekin = 1.52414481737364 | erot = 1.73170053428691 | epot = -11.7859584626124 | etot = -8.53011311095184 +519000 ekin = 1.47366796925332 | erot = 1.70507688462324 | epot = -11.7088579644956 | etot = -8.53011311061909 +520000 ekin = 1.4336537817973 | erot = 1.68280907302141 | epot = -11.646575965153 | etot = -8.53011311033426 +521000 ekin = 1.40489785043721 | erot = 1.66827026613384 | epot = -11.6032812266553 | etot = -8.53011311008428 +522000 ekin = 1.38811259815573 | erot = 1.66372628764844 | epot = -11.5819519960241 | etot = -8.53011311021994 +523000 ekin = 1.38336778490129 | erot = 1.66945534863268 | epot = -11.58293624363 | etot = -8.53011311009606 +524000 ekin = 1.3913126502459 | erot = 1.68543796397887 | epot = -11.6068637243454 | etot = -8.53011311012059 +525000 ekin = 1.41205700478391 | erot = 1.71025646512276 | epot = -11.6524265802486 | etot = -8.53011311034194 +526000 ekin = 1.44455820368128 | erot = 1.7408487288601 | epot = -11.7155200433033 | etot = -8.5301131107619 +527000 ekin = 1.48642955052829 | erot = 1.77280714509435 | epot = -11.7893498069414 | etot = -8.53011311131872 +528000 ekin = 1.53418163870907 | erot = 1.80110112523955 | epot = -11.8653958758444 | etot = -8.53011311189574 +529000 ekin = 1.58386362601825 | erot = 1.82112172078186 | epot = -11.9350984591552 | etot = -8.53011311235511 +530000 ekin = 1.63189696415521 | erot = 1.82978202390416 | epot = -11.9917921006438 | etot = -8.53011311258448 +531000 ekin = 1.67581590193207 | erot = 1.82633306141048 | epot = -12.0322620756507 | etot = -8.5301131123082 +532000 ekin = 1.7158553823674 | erot = 1.81520910325175 | epot = -12.0611775977952 | etot = -8.53011311217609 +533000 ekin = 1.75284097660823 | erot = 1.80146596914443 | epot = -12.0844200576741 | etot = -8.53011311192148 +534000 ekin = 1.78745390743537 | erot = 1.78869315999008 | epot = -12.1062601790962 | etot = -8.53011311167072 +535000 ekin = 1.8206503812731 | erot = 1.780275917528 | epot = -12.1310394103256 | etot = -8.53011311152449 +536000 ekin = 1.85299611868859 | erot = 1.77858522848976 | epot = -12.1616944587211 | etot = -8.53011311154276 +537000 ekin = 1.88407496145215 | erot = 1.78428087125629 | epot = -12.1984689444103 | etot = -8.53011311170191 +538000 ekin = 1.91279454454533 | erot = 1.79686892929592 | epot = -12.2397765856266 | etot = -8.53011311178537 +539000 ekin = 1.93839394839969 | erot = 1.81622314390843 | epot = -12.2847302042266 | etot = -8.53011311191852 +540000 ekin = 1.95998962534144 | erot = 1.84168603209833 | epot = -12.3317887694832 | etot = -8.53011311204347 +541000 ekin = 1.97685104517888 | erot = 1.87234426277005 | epot = -12.3793084201202 | etot = -8.53011311217123 +542000 ekin = 1.98798216003479 | erot = 1.90711972835206 | epot = -12.4252150005513 | etot = -8.53011311216449 +543000 ekin = 1.99396475052983 | erot = 1.945576946181 | epot = -12.4696548087713 | etot = -8.53011311206048 +544000 ekin = 1.99659195334791 | erot = 1.98768793524451 | epot = -12.5143930004874 | etot = -8.53011311189503 +545000 ekin = 1.99841939299606 | erot = 2.03351546468472 | epot = -12.5620479694138 | etot = -8.53011311173304 +546000 ekin = 2.00223379008667 | erot = 2.0827823942969 | epot = -12.6151292960316 | etot = -8.53011311164803 +547000 ekin = 2.01043375036019 | erot = 2.13441666463564 | epot = -12.674963526692 | etot = -8.53011311169613 +548000 ekin = 2.02454142532241 | erot = 2.18636947292415 | epot = -12.7410240101592 | etot = -8.53011311191265 +549000 ekin = 2.04472650265224 | erot = 2.23524716352228 | epot = -12.8100867784561 | etot = -8.53011311228159 +550000 ekin = 2.06971706084028 | erot = 2.27669143349774 | epot = -12.8765216070943 | etot = -8.53011311275624 +551000 ekin = 2.09694987343594 | erot = 2.30602592213473 | epot = -12.9330889088326 | etot = -8.53011311326193 +552000 ekin = 2.12288123765233 | erot = 2.31896388909698 | epot = -12.9719582404551 | etot = -8.53011311370584 +553000 ekin = 2.14351313995335 | erot = 2.31240753793649 | epot = -12.9860337918829 | etot = -8.53011311399303 +554000 ekin = 2.15523965907907 | erot = 2.28547313898653 | epot = -12.9708259121304 | etot = -8.53011311406476 +555000 ekin = 2.15534485410926 | erot = 2.23961985935181 | epot = -12.9250778273599 | etot = -8.53011311389882 +556000 ekin = 2.14242415869296 | erot = 2.17853141058428 | epot = -12.8510686828015 | etot = -8.53011311352426 +557000 ekin = 2.11652525560435 | erot = 2.1075590112211 | epot = -12.7541973798358 | etot = -8.5301131130104 +558000 ekin = 2.07899262360117 | erot = 2.03287016333855 | epot = -12.6419758993834 | etot = -8.53011311244369 +559000 ekin = 2.0320952570691 | erot = 1.96055588826784 | epot = -12.5227642572393 | etot = -8.53011311190237 +560000 ekin = 1.97856970493128 | erot = 1.89593544894334 | epot = -12.4046182653067 | etot = -8.5301131114321 +561000 ekin = 1.92120586059015 | erot = 1.84318662679526 | epot = -12.2945055984573 | etot = -8.53011311107193 +562000 ekin = 1.86248053377607 | erot = 1.8052511136239 | epot = -12.1978447582136 | etot = -8.53011311081363 +563000 ekin = 1.8044056602921 | erot = 1.78397358726299 | epot = -12.1184923582038 | etot = -8.53011311064866 +564000 ekin = 1.74859757239431 | erot = 1.78025486278411 | epot = -12.0589655457279 | etot = -8.53011311054952 +565000 ekin = 1.69697420506686 | erot = 1.79398971152769 | epot = -12.0210770271779 | etot = -8.53011311058339 +566000 ekin = 1.64969612949606 | erot = 1.82405026339996 | epot = -12.0038595036661 | etot = -8.53011311077008 +567000 ekin = 1.60592346389133 | erot = 1.86815174766649 | epot = -12.0041883226168 | etot = -8.53011311105901 +568000 ekin = 1.56447342355334 | erot = 1.9229510651846 | epot = -12.017537600017 | etot = -8.5301131112791 +569000 ekin = 1.5249189399058 | erot = 1.9848167243289 | epot = -12.0398487760181 | etot = -8.53011311178338 +570000 ekin = 1.48563885354617 | erot = 2.04789795967133 | epot = -12.0636499255003 | etot = -8.5301131122828 +571000 ekin = 1.44514780819869 | erot = 2.10567642130785 | epot = -12.0809373422384 | etot = -8.53011311273184 +572000 ekin = 1.40265340711305 | erot = 2.15189441844554 | epot = -12.0846609385934 | etot = -8.53011311303485 +573000 ekin = 1.35831475977169 | erot = 2.18135236040309 | epot = -12.0697802333439 | etot = -8.53011311316915 +574000 ekin = 1.31325665398762 | erot = 2.19054857027398 | epot = -12.033918337377 | etot = -8.53011311311536 +575000 ekin = 1.26941751353478 | erot = 2.17808969341531 | epot = -11.9776203199914 | etot = -8.53011311304127 +576000 ekin = 1.22896606046744 | erot = 2.14379444928284 | epot = -11.9028736225321 | etot = -8.53011311278182 +577000 ekin = 1.19393185424958 | erot = 2.08947552578937 | epot = -11.8135204923717 | etot = -8.53011311233275 +578000 ekin = 1.16652110218135 | erot = 2.01971345754357 | epot = -11.7163476715595 | etot = -8.53011311183457 +579000 ekin = 1.14855907858584 | erot = 1.94028096237537 | epot = -11.6189531523163 | etot = -8.53011311135512 +580000 ekin = 1.14121418715426 | erot = 1.85735567591632 | epot = -11.5286829740285 | etot = -8.53011311095796 +581000 ekin = 1.14478819464611 | erot = 1.7767355740351 | epot = -11.4516368793735 | etot = -8.53011311069233 +582000 ekin = 1.15860725310189 | erot = 1.70317164276779 | epot = -11.391892006456 | etot = -8.53011311058632 +583000 ekin = 1.18104542316811 | erot = 1.63989823949237 | epot = -11.3510567733034 | etot = -8.53011311064297 +584000 ekin = 1.20969611011887 | erot = 1.58840206182665 | epot = -11.3282112827866 | etot = -8.53011311084111 +585000 ekin = 1.24168069892305 | erot = 1.54843600705948 | epot = -11.3202298171212 | etot = -8.53011311113868 +586000 ekin = 1.2740546840078 | erot = 1.51825728966861 | epot = -11.3224250851562 | etot = -8.53011311147982 +587000 ekin = 1.30424737194179 | erot = 1.49504623591216 | epot = -11.3294067196582 | etot = -8.53011311180426 +588000 ekin = 1.33045790147862 | erot = 1.47543949669554 | epot = -11.336010510232 | etot = -8.53011311205788 +589000 ekin = 1.35193228855922 | erot = 1.45609131903564 | epot = -11.3381367197977 | etot = -8.53011311220281 +590000 ekin = 1.3690637353216 | erot = 1.43416814795309 | epot = -11.3333449954988 | etot = -8.53011311222415 +591000 ekin = 1.38329049901086 | erot = 1.40769463798183 | epot = -11.3210982491251 | etot = -8.53011311213237 +592000 ekin = 1.39680526625229 | erot = 1.37570509646357 | epot = -11.3026234746754 | etot = -8.5301131119595 +593000 ekin = 1.41212834900077 | erot = 1.33820418780231 | epot = -11.2804456485532 | etot = -8.53011311175016 +594000 ekin = 1.43162615781853 | erot = 1.295986417953 | epot = -11.2577256873211 | etot = -8.53011311154953 +595000 ekin = 1.45706677221744 | erot = 1.250391132337 | epot = -11.2375710159481 | etot = -8.53011311139362 +596000 ekin = 1.48935058064689 | erot = 1.20330184638379 | epot = -11.222765538265 | etot = -8.53011311123432 +597000 ekin = 1.52837107420579 | erot = 1.15683058607483 | epot = -11.2153147714789 | etot = -8.53011311119825 +598000 ekin = 1.57294993725724 | erot = 1.11287817711154 | epot = -11.2159412255862 | etot = -8.53011311121744 +599000 ekin = 1.62105272044028 | erot = 1.07333264838417 | epot = -11.2244984800962 | etot = -8.5301131112717 +600000 ekin = 1.67007785978927 | erot = 1.04007259181371 | epot = -11.2402635629414 | etot = -8.53011311133838 +601000 ekin = 1.71718069772665 | erot = 1.01497757077084 | epot = -11.2622713798937 | etot = -8.53011311139617 +602000 ekin = 1.75956754279021 | erot = 0.999928377461801 | epot = -11.2896090316898 | etot = -8.53011311143777 +603000 ekin = 1.79477210700253 | erot = 0.996719273887856 | epot = -11.3216044923427 | etot = -8.53011311145232 +604000 ekin = 1.82082157915211 | erot = 1.00697983034402 | epot = -11.3579145210094 | etot = -8.53011311151329 +605000 ekin = 1.83582223390645 | erot = 1.03147611611005 | epot = -11.3974114615043 | etot = -8.53011311148779 +606000 ekin = 1.8387140851627 | erot = 1.07115549980537 | epot = -11.4399826962261 | etot = -8.53011311125804 +607000 ekin = 1.83011347633669 | erot = 1.1264712109122 | epot = -11.4866977985761 | etot = -8.53011311132725 +608000 ekin = 1.8102394194917 | erot = 1.19707781561461 | epot = -11.537430346509 | etot = -8.53011311140273 +609000 ekin = 1.77867265022502 | erot = 1.28228554239947 | epot = -11.5910713041089 | etot = -8.53011311148444 +610000 ekin = 1.73547793526514 | erot = 1.38091511477527 | epot = -11.6465061616037 | etot = -8.53011311156333 +611000 ekin = 1.68128247270891 | erot = 1.49134780299442 | epot = -11.7027433873263 | etot = -8.53011311162298 +612000 ekin = 1.61741095621708 | erot = 1.6116145640346 | epot = -11.7591386318972 | etot = -8.53011311164548 +613000 ekin = 1.54603198036209 | erot = 1.73948721912068 | epot = -11.8156323111033 | etot = -8.53011311162058 +614000 ekin = 1.47024512206905 | erot = 1.87249022213823 | epot = -11.8728484558906 | etot = -8.53011311168336 +615000 ekin = 1.39417329366749 | erot = 2.00621352658744 | epot = -11.9304999319624 | etot = -8.53011311170745 +616000 ekin = 1.32190082987795 | erot = 2.13583847737815 | epot = -11.9878524190141 | etot = -8.53011311175805 +617000 ekin = 1.25724259788341 | erot = 2.25683214183279 | epot = -12.044187851591 | etot = -8.53011311187476 +618000 ekin = 1.20346368463748 | erot = 2.36421640891362 | epot = -12.0977932056388 | etot = -8.53011311208765 +619000 ekin = 1.1627837357839 | erot = 2.45267600796726 | epot = -12.1455728561444 | etot = -8.53011311239321 +620000 ekin = 1.13605929310698 | erot = 2.51695592467634 | epot = -12.1831283305324 | etot = -8.53011311274907 +621000 ekin = 1.12273498783652 | erot = 2.5525832487945 | epot = -12.2054313497004 | etot = -8.53011311306935 +622000 ekin = 1.12111468633955 | erot = 2.55686207164847 | epot = -12.2080898712351 | etot = -8.53011311324703 +623000 ekin = 1.12887388452668 | erot = 2.52989511158575 | epot = -12.1888821093023 | etot = -8.53011311318982 +624000 ekin = 1.14366711341982 | erot = 2.47526890170086 | epot = -12.1490491279779 | etot = -8.53011311285719 +625000 ekin = 1.16365333268032 | erot = 2.40007033438084 | epot = -12.0938367793385 | etot = -8.53011311227731 +626000 ekin = 1.1877796889279 | erot = 2.31409540899866 | epot = -12.0319882094815 | etot = -8.53011311155492 +627000 ekin = 1.21575247625636 | erot = 2.22841508882912 | epot = -11.974280675903 | etot = -8.53011311081753 +628000 ekin = 1.24777701345755 | erot = 2.15375689269322 | epot = -11.9316470163397 | etot = -8.53011311018898 +629000 ekin = 1.28416743273269 | erot = 2.0990785591541 | epot = -11.9133591016497 | etot = -8.53011310976295 +630000 ekin = 1.3249536049168 | erot = 2.07058701615878 | epot = -11.9256537306725 | etot = -8.53011310959688 +631000 ekin = 1.36955506517704 | erot = 2.07123416093218 | epot = -11.970902335822 | etot = -8.53011310971283 +632000 ekin = 1.41660411980783 | erot = 2.10067869858403 | epot = -12.0473959281541 | etot = -8.53011310976226 +633000 ekin = 1.46471660335937 | erot = 2.15728920673495 | epot = -12.1521189203372 | etot = -8.53011311024285 +634000 ekin = 1.5116423330738 | erot = 2.23677755842588 | epot = -12.2785330023927 | etot = -8.53011311089301 +635000 ekin = 1.55431486763673 | erot = 2.33246650108445 | epot = -12.4168944816116 | etot = -8.5301131128904 +636000 ekin = 1.58749795609299 | erot = 2.43289415005748 | epot = -12.5505052200571 | etot = -8.53011311390666 +637000 ekin = 1.60559044461902 | erot = 2.52510908162173 | epot = -12.6608126409174 | etot = -8.53011311467662 +638000 ekin = 1.60593314361717 | erot = 2.60108258773675 | epot = -12.7371288464172 | etot = -8.53011311506329 +639000 ekin = 1.58800768940635 | erot = 2.65612694656144 | epot = -12.7742477510045 | etot = -8.53011311503675 +640000 ekin = 1.55357432529172 | erot = 2.68914087075659 | epot = -12.7728283107672 | etot = -8.53011311471885 +641000 ekin = 1.50594258808403 | erot = 2.70186118673875 | epot = -12.7379168890284 | etot = -8.53011311420558 +642000 ekin = 1.44931462465822 | erot = 2.69765625484959 | epot = -12.6770839931722 | etot = -8.53011311366437 +643000 ekin = 1.38808387569846 | erot = 2.68019687245753 | epot = -12.5983938613571 | etot = -8.53011311320107 +644000 ekin = 1.32616709544766 | erot = 2.65251028990018 | epot = -12.5087904982142 | etot = -8.53011311286636 +645000 ekin = 1.26675082971288 | erot = 2.61647581101856 | epot = -12.4133397533931 | etot = -8.53011311266169 +646000 ekin = 1.21233854698239 | erot = 2.57274112824624 | epot = -12.3151927877793 | etot = -8.53011311255063 +647000 ekin = 1.16530705824513 | erot = 2.5217462541534 | epot = -12.2171664245162 | etot = -8.53011311211771 +648000 ekin = 1.12796239477798 | erot = 2.46431327603398 | epot = -12.122388782996 | etot = -8.53011311218402 +649000 ekin = 1.10135546654543 | erot = 2.39865320679758 | epot = -12.0301217854793 | etot = -8.53011311213631 +650000 ekin = 1.08691260033709 | erot = 2.32393477717278 | epot = -11.9409604894842 | etot = -8.53011311197434 +651000 ekin = 1.08628079617831 | erot = 2.24073961887863 | epot = -11.8571335268109 | etot = -8.53011311175398 +652000 ekin = 1.10075131990634 | erot = 2.15085977532613 | epot = -11.7817242067922 | etot = -8.53011311155974 +653000 ekin = 1.13059734565321 | erot = 2.05677047633761 | epot = -11.7174809334498 | etot = -8.53011311145893 +654000 ekin = 1.17466906494936 | erot = 1.96105944317186 | epot = -11.6658416195893 | etot = -8.53011311146811 +655000 ekin = 1.23047347721873 | erot = 1.86606271801435 | epot = -11.6266493067841 | etot = -8.53011311155106 +656000 ekin = 1.29470000779083 | erot = 1.77378178161793 | epot = -11.5985949010557 | etot = -8.53011311164694 +657000 ekin = 1.36393161431824 | erot = 1.68598333612987 | epot = -11.5800280621529 | etot = -8.53011311170483 +658000 ekin = 1.46427470176043 | erot = 1.51772157409014 | epot = -11.5121093881302 | etot = -8.53011311227959 +659000 ekin = 1.64802750939022 | erot = 1.39327336689376 | epot = -11.5714140171067 | etot = -8.53011314082273 +660000 ekin = 1.73185850257778 | erot = 1.3295411594665 | epot = -11.5915127822407 | etot = -8.53011312019639 +661000 ekin = 1.80627684680885 | erot = 1.27623279768931 | epot = -11.6126227646866 | etot = -8.53011312018847 +662000 ekin = 1.87475382732446 | erot = 1.23350073992408 | epot = -11.6383676874432 | etot = -8.53011312019471 +663000 ekin = 1.93633534016178 | erot = 1.20171441189947 | epot = -11.6681628722886 | etot = -8.53011312022732 +664000 ekin = 1.99014964301494 | erot = 1.18083533498295 | epot = -11.7010980982892 | etot = -8.53011312029132 +665000 ekin = 2.03529479420636 | erot = 1.17046521671664 | epot = -11.735873131308 | etot = -8.53011312038497 +666000 ekin = 2.07079068067167 | erot = 1.16992318050101 | epot = -11.7708269816743 | etot = -8.5301131205016 +667000 ekin = 2.09559163008676 | erot = 1.17833553455765 | epot = -11.8040402852757 | etot = -8.53011312063128 +668000 ekin = 2.10864748671423 | erot = 1.19472204260171 | epot = -11.8334826500796 | etot = -8.53011312076368 +669000 ekin = 2.10899520333026 | erot = 1.21806343010007 | epot = -11.8571717543206 | etot = -8.53011312089023 +670000 ekin = 2.09586141354525 | erot = 1.24733872817407 | epot = -11.8733132627235 | etot = -8.53011312100421 +671000 ekin = 2.068762787098 | erot = 1.28153124625685 | epot = -11.8804071544553 | etot = -8.5301131211004 +672000 ekin = 2.02760595017448 | erot = 1.31961745604762 | epot = -11.8773365273931 | etot = -8.53011312117098 +673000 ekin = 1.97280574595705 | erot = 1.36056605412237 | epot = -11.8634849212816 | etot = -8.53011312120221 +674000 ekin = 1.90544539354424 | erot = 1.40337348376535 | epot = -11.8389319984827 | etot = -8.53011312117309 +675000 ekin = 1.82748035868504 | erot = 1.44714139190344 | epot = -11.8047348716492 | etot = -8.53011312106071 +676000 ekin = 1.74193854032682 | erot = 1.49116973847738 | epot = -11.7632213996555 | etot = -8.53011312085132 +677000 ekin = 1.65301515488034 | erot = 1.53501856941755 | epot = -11.7181468448497 | etot = -8.53011312055176 +678000 ekin = 1.56597364723852 | erot = 1.57850581645581 | epot = -11.6745925833963 | etot = -8.53011311970194 +679000 ekin = 1.48964066739842 | erot = 1.62216732403127 | epot = -11.6419211112302 | etot = -8.53011311980047 +680000 ekin = 1.41474111992769 | erot = 1.66316827970068 | epot = -11.608022522731 | etot = -8.53011312310264 +681000 ekin = 1.3875618080501 | erot = 1.70006441987859 | epot = -11.6177393496769 | etot = -8.5301131217482 +682000 ekin = 1.41176839058057 | erot = 1.74149456084064 | epot = -11.6833760730977 | etot = -8.53011312167646 +683000 ekin = 1.4347859017671 | erot = 1.78362921084864 | epot = -11.74852823407 | etot = -8.53011312145429 +684000 ekin = 1.47724360907987 | erot = 1.82441599450683 | epot = -11.8317727257632 | etot = -8.53011312217646 +685000 ekin = 1.53305607829933 | erot = 1.86370343685203 | epot = -11.9268726374703 | etot = -8.53011312231898 +686000 ekin = 1.5999920369516 | erot = 1.90117320867556 | epot = -12.0312783681521 | etot = -8.53011312252495 +687000 ekin = 1.67585532676896 | erot = 1.93616514336694 | epot = -12.1421335928676 | etot = -8.5301131227317 +688000 ekin = 1.75824359228939 | erot = 1.96747116978299 | epot = -12.2558278850929 | etot = -8.53011312302057 +689000 ekin = 1.84428806109397 | erot = 1.99331990889021 | epot = -12.3677210933648 | etot = -8.53011312338067 +690000 ekin = 1.93038830487381 | erot = 2.01163201954795 | epot = -12.4721334481824 | etot = -8.53011312376062 +691000 ekin = 2.0124388124024 | erot = 2.02053622466786 | epot = -12.563088161158 | etot = -8.53011312408775 +692000 ekin = 2.08628029307014 | erot = 2.01896054467736 | epot = -12.6353539620466 | etot = -8.53011312429905 +693000 ekin = 2.14819565616757 | erot = 2.00704872931776 | epot = -12.6853575098526 | etot = -8.53011312436728 +694000 ekin = 2.19527915053926 | erot = 1.98620471483403 | epot = -12.7115969896827 | etot = -8.53011312430943 +695000 ekin = 2.22558662019519 | erot = 1.95872876712409 | epot = -12.7144285114953 | etot = -8.530113124176 +696000 ekin = 2.23807939046259 | erot = 1.92719459917365 | epot = -12.6953871136599 | etot = -8.53011312402367 +697000 ekin = 2.23245491258998 | erot = 1.89382427549971 | epot = -12.6563923119818 | etot = -8.5301131238921 +698000 ekin = 2.20898166045956 | erot = 1.86009447102955 | epot = -12.5991892552733 | etot = -8.53011312378417 +699000 ekin = 2.16842192915358 | erot = 1.82670876840176 | epot = -12.5252438212486 | etot = -8.53011312369329 +700000 ekin = 2.11206718079843 | erot = 1.79377149364874 | epot = -12.4359517980247 | etot = -8.53011312357757 +701000 ekin = 2.04183510230187 | erot = 1.76109647800014 | epot = -12.3330447037309 | etot = -8.53011312342893 +702000 ekin = 1.9603063691051 | erot = 1.72840134027956 | epot = -12.2188208326314 | etot = -8.53011312324677 +703000 ekin = 1.87071986578067 | erot = 1.69529695521636 | epot = -12.0961299440382 | etot = -8.53011312304119 +704000 ekin = 1.77689930890354 | erot = 1.6611057765389 | epot = -11.9681182082896 | etot = -8.53011312284715 +705000 ekin = 1.68305722563765 | erot = 1.62461573119795 | epot = -11.8377860795182 | etot = -8.53011312268258 +706000 ekin = 1.59370733728767 | erot = 1.58419230640585 | epot = -11.7080127662152 | etot = -8.53011312252172 +707000 ekin = 1.51408760177217 | erot = 1.53852435757229 | epot = -11.5827250817791 | etot = -8.53011312243462 +708000 ekin = 1.44811612149855 | erot = 1.48556130217597 | epot = -11.4637905459337 | etot = -8.53011312225917 +709000 ekin = 1.39918507090357 | erot = 1.42450216552995 | epot = -11.3538003584163 | etot = -8.53011312198281 +710000 ekin = 1.37013904497866 | erot = 1.35650265895892 | epot = -11.2567548255768 | etot = -8.53011312163919 +711000 ekin = 1.36293784710523 | erot = 1.28452294871087 | epot = -11.177573917118 | etot = -8.53011312130192 +712000 ekin = 1.37810571334542 | erot = 1.21275926767383 | epot = -11.1209781019579 | etot = -8.53011312093868 +713000 ekin = 1.41539111506379 | erot = 1.1462528512795 | epot = -11.0917570870382 | etot = -8.53011312069488 +714000 ekin = 1.47330237310361 | erot = 1.09011154668932 | epot = -11.0935270405084 | etot = -8.53011312071543 +715000 ekin = 1.54871417396785 | erot = 1.04700633005665 | epot = -11.1258336248984 | etot = -8.53011312087386 +716000 ekin = 1.63763638283809 | erot = 1.01816315230752 | epot = -11.1859126562794 | etot = -8.53011312113384 +717000 ekin = 1.73566547228712 | erot = 1.00365944746308 | epot = -11.2694380412112 | etot = -8.53011312146104 +718000 ekin = 1.83830978287828 | erot = 1.00261452540746 | epot = -11.3710374301145 | etot = -8.53011312182876 +719000 ekin = 1.94121801685678 | erot = 1.01337618099033 | epot = -11.4847073200663 | etot = -8.53011312221914 +720000 ekin = 2.04031989970054 | erot = 1.0336756329226 | epot = -11.6041086552424 | etot = -8.5301131226193 +721000 ekin = 2.13191426653948 | erot = 1.06076519451606 | epot = -11.7227925840712 | etot = -8.53011312301563 +722000 ekin = 2.21272563482337 | erot = 1.09108188128853 | epot = -11.8339206397588 | etot = -8.53011312364686 +723000 ekin = 2.27980497539282 | erot = 1.1198830983019 | epot = -11.929801197718 | etot = -8.53011312402331 +724000 ekin = 2.33074458889845 | erot = 1.14401404987369 | epot = -12.0048717630048 | etot = -8.53011312423261 +725000 ekin = 2.36404026188179 | erot = 1.16137515755472 | epot = -12.0555285437419 | etot = -8.53011312430541 +726000 ekin = 2.37921817082242 | erot = 1.17112079793551 | epot = -12.0804520929896 | etot = -8.53011312423162 +727000 ekin = 2.37683377543408 | erot = 1.17363131590977 | epot = -12.0805782153631 | etot = -8.53011312401923 +728000 ekin = 2.35838505905363 | erot = 1.17045679634039 | epot = -12.0589549790964 | etot = -8.53011312370242 +729000 ekin = 2.3261061343185 | erot = 1.16404528412633 | epot = -12.0202645417651 | etot = -8.53011312332028 +730000 ekin = 2.28270056427543 | erot = 1.15738479164455 | epot = -11.9701984788421 | etot = -8.53011312292208 +731000 ekin = 2.23120367718931 | erot = 1.15355872123357 | epot = -11.9148755209223 | etot = -8.53011312249944 +732000 ekin = 2.17470227949417 | erot = 1.15522777871211 | epot = -11.8600431804118 | etot = -8.53011312220553 +733000 ekin = 2.11571523134037 | erot = 1.16431239937572 | epot = -11.8101407526813 | etot = -8.53011312196517 +734000 ekin = 2.05656428236166 | erot = 1.18217764585344 | epot = -11.7688550500047 | etot = -8.53011312178957 +735000 ekin = 1.99938712968247 | erot = 1.20940907181726 | epot = -11.7389093231742 | etot = -8.53011312167449 +736000 ekin = 1.94615450234839 | erot = 1.24582378057203 | epot = -11.7220914045337 | etot = -8.53011312161325 +737000 ekin = 1.89868408609312 | erot = 1.2905472824522 | epot = -11.7193444901454 | etot = -8.53011312160005 +738000 ekin = 1.8586330040137 | erot = 1.3421107223096 | epot = -11.7308568479547 | etot = -8.53011312163138 +739000 ekin = 1.82745784098469 | erot = 1.39854613747351 | epot = -11.7561171001662 | etot = -8.53011312170797 +740000 ekin = 1.80633906931732 | erot = 1.45733644211442 | epot = -11.7937886333266 | etot = -8.53011312189481 +741000 ekin = 1.79607780004651 | erot = 1.51536575546308 | epot = -11.8415566775877 | etot = -8.53011312207814 +742000 ekin = 1.79696493223211 | erot = 1.56951628226472 | epot = -11.8965943368768 | etot = -8.53011312237996 +743000 ekin = 1.80846594325561 | erot = 1.6163304464024 | epot = -11.9549095123419 | etot = -8.53011312268386 +744000 ekin = 1.82931777589884 | erot = 1.65249323454789 | epot = -12.0119241334618 | etot = -8.53011312301508 +745000 ekin = 1.85761408802979 | erot = 1.67511504714017 | epot = -12.0628422585089 | etot = -8.53011312333896 +746000 ekin = 1.89090050882387 | erot = 1.68206656301284 | epot = -12.1030801954477 | etot = -8.530113123611 +747000 ekin = 1.92640401789238 | erot = 1.67240004233478 | epot = -12.1289171840141 | etot = -8.53011312378691 +748000 ekin = 1.96133145904701 | erot = 1.64668719346329 | epot = -12.1381317763454 | etot = -8.5301131238351 +749000 ekin = 1.9931847828739 | erot = 1.60714989956533 | epot = -12.1304478061854 | etot = -8.53011312374616 +750000 ekin = 2.0200355789032 | erot = 1.55750382538372 | epot = -12.107652527823 | etot = -8.53011312353607 +751000 ekin = 2.04071538033916 | erot = 1.50252212963145 | epot = -12.0733506332106 | etot = -8.53011312324001 +752000 ekin = 2.05490285137441 | erot = 1.4474147433058 | epot = -12.0324307175831 | etot = -8.53011312290288 +753000 ekin = 2.06311311777681 | erot = 1.39717761208881 | epot = -11.9904038524287 | etot = -8.53011312256307 +754000 ekin = 2.06660147050372 | erot = 1.35603065032696 | epot = -11.9527452431002 | etot = -8.5301131222695 +755000 ekin = 2.06719659825846 | erot = 1.32693138051867 | epot = -11.9242411008192 | etot = -8.53011312204203 +756000 ekin = 2.0671036998156 | erot = 1.3113988140042 | epot = -11.9086156357185 | etot = -8.53011312189868 +757000 ekin = 2.06866724415208 | erot = 1.3094625281623 | epot = -11.9082428938087 | etot = -8.53011312149428 +758000 ekin = 2.07499396292543 | erot = 1.32035089931502 | epot = -11.925457983815 | etot = -8.5301131215746 +759000 ekin = 2.08841045515532 | erot = 1.34191093708327 | epot = -11.96043451401 | etot = -8.53011312177144 +760000 ekin = 2.10963645109489 | erot = 1.37032699691538 | epot = -12.0100765700779 | etot = -8.53011312206764 +761000 ekin = 2.13857799102783 | erot = 1.40109303382923 | epot = -12.0697841472857 | etot = -8.53011312242866 +762000 ekin = 2.17432662718611 | erot = 1.42956057102255 | epot = -12.1340003210162 | etot = -8.53011312280759 +763000 ekin = 2.2153033445177 | erot = 1.45159579145362 | epot = -12.1970122591095 | etot = -8.53011312313819 +764000 ekin = 2.25988007753059 | erot = 1.46444731772141 | epot = -12.2544405178094 | etot = -8.53011312255735 +765000 ekin = 2.30943589560724 | erot = 1.46853530580971 | epot = -12.3080843239992 | etot = -8.5301131225823 +766000 ekin = 2.36332281187347 | erot = 1.46534946813803 | epot = -12.3587854024957 | etot = -8.53011312248424 +767000 ekin = 2.42035196934608 | erot = 1.45783003509466 | epot = -12.4082951267389 | etot = -8.53011312229817 +768000 ekin = 2.47581566548054 | erot = 1.44854904096221 | epot = -12.4544778288911 | etot = -8.5301131224483 +769000 ekin = 2.5236329914572 | erot = 1.44004118153085 | epot = -12.4937872952374 | etot = -8.53011312224932 +770000 ekin = 2.56270533135524 | erot = 1.43704014071487 | epot = -12.5298585941748 | etot = -8.5301131221047 +771000 ekin = 2.59209730116264 | erot = 1.44343459837348 | epot = -12.5656450216346 | etot = -8.53011312209843 +772000 ekin = 2.61072906203368 | erot = 1.46130008818214 | epot = -12.6021422725227 | etot = -8.53011312230689 +773000 ekin = 2.61709469190311 | erot = 1.49008956149496 | epot = -12.6372973761744 | etot = -8.53011312277635 +774000 ekin = 2.6090964566865 | erot = 1.5261853113214 | epot = -12.6653948914977 | etot = -8.53011312348982 +775000 ekin = 2.58418075699894 | erot = 1.56310881844526 | epot = -12.6774026997542 | etot = -8.53011312430998 +776000 ekin = 2.54009174823719 | erot = 1.59267184116488 | epot = -12.6628767144435 | etot = -8.53011312504144 +777000 ekin = 2.47580451030859 | erot = 1.60710708459036 | epot = -12.6130247202843 | etot = -8.53011312538531 +778000 ekin = 2.39287500139183 | erot = 1.60165568863609 | epot = -12.5246438151509 | etot = -8.53011312512302 +779000 ekin = 2.29635110870132 | erot = 1.57655114307824 | epot = -12.4030153760378 | etot = -8.53011312425821 +780000 ekin = 2.19432865476922 | erot = 1.53718068405292 | epot = -12.2616224618999 | etot = -8.5301131230778 +781000 ekin = 2.09599445127249 | erot = 1.49202506838098 | epot = -12.1181326417003 | etot = -8.53011312204685 +782000 ekin = 2.01067959044775 | erot = 1.44954049914492 | epot = -11.9903332112136 | etot = -8.53011312162094 +783000 ekin = 1.94134953218635 | erot = 1.4142221223979 | epot = -11.8856847763454 | etot = -8.53011312176118 +784000 ekin = 1.88557673990069 | erot = 1.38612068275655 | epot = -11.8018105449661 | etot = -8.53011312230882 +785000 ekin = 1.8382125158826 | erot = 1.36190678416234 | epot = -11.7302324230318 | etot = -8.53011312298688 +786000 ekin = 1.79361791903349 | erot = 1.33665294680265 | epot = -11.6603839893739 | etot = -8.53011312353779 +787000 ekin = 1.74765651997725 | erot = 1.30572681397029 | epot = -11.5834964577365 | etot = -8.53011312378899 +788000 ekin = 1.69893980453935 | erot = 1.26627175391768 | epot = -11.4953246821149 | etot = -8.53011312365785 +789000 ekin = 1.64926102871369 | erot = 1.21811104686223 | epot = -11.3974851988071 | etot = -8.53011312323117 +790000 ekin = 1.60278391128869 | erot = 1.16409864378586 | epot = -11.2969956774873 | etot = -8.53011312241278 +791000 ekin = 1.56615980927194 | erot = 1.10959117745814 | epot = -11.2058641081802 | etot = -8.53011312145014 +792000 ekin = 1.54703734324897 | erot = 1.06142547772204 | epot = -11.1385759415279 | etot = -8.53011312055688 +793000 ekin = 1.55198521112706 | erot = 1.02650367069295 | epot = -11.1086020017646 | etot = -8.53011311994463 +794000 ekin = 1.58477896414495 | erot = 1.01030347984837 | epot = -11.1251955637503 | etot = -8.53011311975694 +795000 ekin = 1.64530503793607 | erot = 1.0157995055352 | epot = -11.1912176634937 | etot = -8.5301131200224 +796000 ekin = 1.72945610306449 | erot = 1.04308507626302 | epot = -11.3026542999848 | etot = -8.5301131206573 +797000 ekin = 1.83001099514718 | erot = 1.08968689108651 | epot = -11.4498110077441 | etot = -8.53011312151045 +798000 ekin = 1.93812374531269 | erot = 1.15131252104657 | epot = -11.6195493887796 | etot = -8.53011312242032 +799000 ekin = 2.04497054169321 | erot = 1.22278827268487 | epot = -11.7978719376079 | etot = -8.53011312322978 +800000 ekin = 2.14336798474912 | erot = 1.29926771175094 | epot = -11.9727488204676 | etot = -8.53011312396754 +801000 ekin = 2.22727301807807 | erot = 1.3753304782639 | epot = -12.132716620907 | etot = -8.53011312456501 +802000 ekin = 2.29233025372734 | erot = 1.44569167636572 | epot = -12.2681350550915 | etot = -8.5301131249984 +803000 ekin = 2.33601370069085 | erot = 1.50574813524509 | epot = -12.3718749611944 | etot = -8.53011312525848 +804000 ekin = 2.35746789192217 | erot = 1.55190067907921 | epot = -12.4394816963513 | etot = -8.53011312534996 +805000 ekin = 2.35725821081217 | erot = 1.58176758445585 | epot = -12.4691389205546 | etot = -8.53011312528653 +806000 ekin = 2.33708958181609 | erot = 1.59429980420554 | epot = -12.4615025111052 | etot = -8.53011312508358 +807000 ekin = 2.29933748330709 | erot = 1.58976408842292 | epot = -12.419214696614 | etot = -8.53011312488397 +808000 ekin = 2.24664197364469 | erot = 1.56989950315772 | epot = -12.3466546012196 | etot = -8.53011312441723 +809000 ekin = 2.1825349798202 | erot = 1.53842514359652 | epot = -12.251073247252 | etot = -8.5301131238353 +810000 ekin = 2.11065804207626 | erot = 1.50058136870816 | epot = -12.1413525344378 | etot = -8.53011312365334 +811000 ekin = 2.03314489473095 | erot = 1.46124027742313 | epot = -12.0244982952517 | etot = -8.53011312309758 +812000 ekin = 1.95235452668761 | erot = 1.42640454804181 | epot = -11.9088721972944 | etot = -8.53011312256503 +813000 ekin = 1.87042476526586 | erot = 1.40255580938068 | epot = -11.8030936967653 | etot = -8.53011312211877 +814000 ekin = 1.78881788399123 | erot = 1.39558114783999 | epot = -11.7145121536357 | etot = -8.53011312180448 +815000 ekin = 1.70830262134368 | erot = 1.41006409307363 | epot = -11.6484798360531 | etot = -8.53011312163576 +816000 ekin = 1.62913132400075 | erot = 1.44882680729612 | epot = -11.6080712528942 | etot = -8.53011312159728 +817000 ekin = 1.55135581922303 | erot = 1.51275412295674 | epot = -11.5942230638405 | etot = -8.5301131216607 +818000 ekin = 1.47515646825021 | erot = 1.6008108113837 | epot = -11.6060804014367 | etot = -8.5301131218028 +819000 ekin = 1.4010559904149 | erot = 1.71014259913742 | epot = -11.641311711565 | etot = -8.53011312201267 +820000 ekin = 1.32995993550542 | erot = 1.83623765525366 | epot = -11.6963107130399 | etot = -8.53011312228078 +821000 ekin = 1.26306525352047 | erot = 1.97322574609999 | epot = -11.766404122207 | etot = -8.5301131225865 +822000 ekin = 1.20173310116911 | erot = 2.11438661281973 | epot = -11.8462328368839 | etot = -8.53011312289509 +823000 ekin = 1.14740078104335 | erot = 2.25282523513454 | epot = -11.9303391393447 | etot = -8.53011312316681 +824000 ekin = 1.10154739191156 | erot = 2.38216838200903 | epot = -12.013828897289 | etot = -8.53011312336843 +825000 ekin = 1.06568617705408 | erot = 2.49713206508732 | epot = -12.0929313656228 | etot = -8.53011312348143 +826000 ekin = 1.04135225335478 | erot = 2.59387442827314 | epot = -12.1653398051303 | etot = -8.53011312350241 +827000 ekin = 1.0300690753039 | erot = 2.67011598052409 | epot = -12.2302981792697 | etot = -8.53011312344172 +828000 ekin = 1.03328978432075 | erot = 2.72505389606421 | epot = -12.2884568037043 | etot = -8.53011312331935 +829000 ekin = 1.05231294056933 | erot = 2.75912544456951 | epot = -12.3415515083008 | etot = -8.53011312316197 +830000 ekin = 1.08816877276041 | erot = 2.7736892067289 | epot = -12.3919711024882 | etot = -8.53011312299886 +831000 ekin = 1.14147021989246 | erot = 2.77068822984812 | epot = -12.4422715726009 | etot = -8.53011312286037 +832000 ekin = 1.21222920790235 | erot = 2.75233425304545 | epot = -12.4946765837238 | etot = -8.53011312277601 +833000 ekin = 1.29965444893424 | erot = 2.72082561150635 | epot = -12.5505931832145 | etot = -8.53011312277386 +834000 ekin = 1.40196412281876 | erot = 2.67809188941165 | epot = -12.610169135109 | etot = -8.53011312287861 +835000 ekin = 1.51625524420434 | erot = 2.6255598705884 | epot = -12.6719282378992 | etot = -8.53011312310646 +836000 ekin = 1.63847039446473 | erot = 2.56396340709026 | epot = -12.7325469250142 | etot = -8.53011312345919 +837000 ekin = 1.76350003260508 | erot = 2.49326751329086 | epot = -12.7868806698075 | etot = -8.53011312391161 +838000 ekin = 1.88545581841659 | erot = 2.41282706135739 | epot = -12.8283960041697 | etot = -8.53011312439575 +839000 ekin = 1.99811239252423 | erot = 2.32192717675838 | epot = -12.8501526941075 | etot = -8.53011312482491 +840000 ekin = 2.09569613381754 | erot = 2.22044440711267 | epot = -12.8462536659934 | etot = -8.53011312506321 +841000 ekin = 2.17372526458142 | erot = 2.10989077519493 | epot = -12.8137291647737 | etot = -8.53011312499732 +842000 ekin = 2.22978701489745 | erot = 1.99424893653508 | epot = -12.7541490760042 | etot = -8.53011312457168 +843000 ekin = 2.26403143579391 | erot = 1.88022583110555 | epot = -12.674370390718 | etot = -8.53011312381855 +844000 ekin = 2.27916623050959 | erot = 1.77673401952997 | epot = -12.5860133728978 | etot = -8.5301131228582 +845000 ekin = 2.27988872464566 | erot = 1.69367250750107 | epot = -12.5036743540144 | etot = -8.5301131218677 +846000 ekin = 2.27183600928308 | erot = 1.64035007883682 | epot = -12.4422992091634 | etot = -8.53011312104352 +847000 ekin = 2.26027572817844 | erot = 1.6239672341206 | epot = -12.4143560828269 | etot = -8.53011312052791 +848000 ekin = 2.24926761303696 | erot = 1.64823314902357 | epot = -12.4276138824767 | etot = -8.53011312041621 +849000 ekin = 2.2409304996373 | erot = 1.7127191869587 | epot = -12.4837628073227 | etot = -8.53011312072673 +850000 ekin = 2.23528630972878 | erot = 1.81271493779141 | epot = -12.5781143689312 | etot = -8.53011312141102 +851000 ekin = 2.23059418781143 | erot = 1.93958610382867 | epot = -12.7002934140097 | etot = -8.53011312236962 +852000 ekin = 2.22400796081198 | erot = 2.08159933081266 | epot = -12.8357204149898 | etot = -8.53011312336517 +853000 ekin = 2.21277994498023 | erot = 2.22526716129808 | epot = -12.9681602307806 | etot = -8.53011312450228 +854000 ekin = 2.19416370961739 | erot = 2.35673636874866 | epot = -13.0810132038027 | etot = -8.53011312543664 +855000 ekin = 2.16598116515109 | erot = 2.46372761528164 | epot = -13.159821906468 | etot = -8.53011312603531 +856000 ekin = 2.12753272380137 | erot = 2.53738513635797 | epot = -13.1950309863878 | etot = -8.53011312622846 +857000 ekin = 2.07957021480506 | erot = 2.5733641191515 | epot = -13.1830474599809 | etot = -8.53011312602436 +858000 ekin = 2.02398845904357 | erot = 2.57205351926334 | epot = -13.1261551038021 | etot = -8.53011312549514 +859000 ekin = 1.96347606560471 | erot = 2.538301329127 | epot = -13.0318905195264 | etot = -8.53011312479471 +860000 ekin = 1.90079123527623 | erot = 2.47952673186276 | epot = -12.9104310912327 | etot = -8.53011312409367 +861000 ekin = 1.83808336626078 | erot = 2.40350575738459 | epot = -12.771702247107 | etot = -8.53011312346161 +862000 ekin = 1.7769226964898 | erot = 2.31773605221603 | epot = -12.6247718716715 | etot = -8.53011312296563 +863000 ekin = 1.71824491583962 | erot = 2.22850238053643 | epot = -12.4768604189972 | etot = -8.53011312262119 +864000 ekin = 1.66247784195644 | erot = 2.14047748401912 | epot = -12.3330684483814 | etot = -8.53011312240586 +865000 ekin = 1.60977147001189 | erot = 2.05677487411754 | epot = -12.1966594664085 | etot = -8.53011312227909 +866000 ekin = 1.5602354279003 | erot = 1.97927297432111 | epot = -12.0696215244206 | etot = -8.53011312219923 +867000 ekin = 1.5141162515596 | erot = 1.90904243445895 | epot = -11.95327180815 | etot = -8.53011312213141 +868000 ekin = 1.47188909913906 | erot = 1.84677021416781 | epot = -11.8487724353568 | etot = -8.53011312204993 +869000 ekin = 1.43450342551766 | erot = 1.79302433223088 | epot = -11.7576408796875 | etot = -8.53011312193895 +870000 ekin = 1.40309125560257 | erot = 1.74850970124891 | epot = -11.6817140786662 | etot = -8.53011312181474 +871000 ekin = 1.37958721284379 | erot = 1.71440263903883 | epot = -11.6241029734475 | etot = -8.53011312156489 +872000 ekin = 1.36659086815741 | erot = 1.69146102325433 | epot = -11.5881650131034 | etot = -8.53011312169162 +873000 ekin = 1.36373253533302 | erot = 1.68047336436782 | epot = -11.5743190213543 | etot = -8.53011312165341 +874000 ekin = 1.37056306917168 | erot = 1.68272728098881 | epot = -11.5834034718139 | etot = -8.53011312165341 +875000 ekin = 1.3864192230475 | erot = 1.69919412002808 | epot = -11.6157264647898 | etot = -8.53011312171422 +876000 ekin = 1.41041928725535 | erot = 1.73002723125778 | epot = -11.6705596403935 | etot = -8.53011312188036 +877000 ekin = 1.44135762457885 | erot = 1.77412255949985 | epot = -11.7455933061831 | etot = -8.53011312210442 +878000 ekin = 1.47769632418173 | erot = 1.82989689230891 | epot = -11.8377063388571 | etot = -8.53011312236644 +879000 ekin = 1.51786971939981 | erot = 1.89513519880948 | epot = -11.9431180408527 | etot = -8.53011312264339 +880000 ekin = 1.56043024313837 | erot = 1.96714021039869 | epot = -12.0576835764586 | etot = -8.53011312292149 +881000 ekin = 1.60413749600546 | erot = 2.04284304208084 | epot = -12.1770936612861 | etot = -8.53011312319976 +882000 ekin = 1.64798530769034 | erot = 2.11880523098331 | epot = -12.2969036621876 | etot = -8.53011312351396 +883000 ekin = 1.69122698488457 | erot = 2.19098801160399 | epot = -12.4123281203044 | etot = -8.53011312381588 +884000 ekin = 1.73324713426401 | erot = 2.25513555685009 | epot = -12.518495815234 | etot = -8.5301131241199 +885000 ekin = 1.77353313459879 | erot = 2.30696174268605 | epot = -12.6106080016839 | etot = -8.53011312439907 +886000 ekin = 1.81168812334986 | erot = 2.34253084485012 | epot = -12.6843320928115 | etot = -8.53011312461151 +887000 ekin = 1.84747843477679 | erot = 2.35884841151242 | epot = -12.7364399709989 | etot = -8.53011312470974 +888000 ekin = 1.8809005510878 | erot = 2.35429714156542 | epot = -12.765310817859 | etot = -8.53011312520577 +889000 ekin = 1.91199067528862 | erot = 2.32652877039544 | epot = -12.768632570677 | etot = -8.53011312499295 +890000 ekin = 1.94125303800117 | erot = 2.27732909895155 | epot = -12.748695261539 | etot = -8.53011312458633 +891000 ekin = 1.96982663207205 | erot = 2.21178980997174 | epot = -12.7117295661083 | etot = -8.53011312406448 +892000 ekin = 1.99917310247387 | erot = 2.13642241819792 | epot = -12.6657086442081 | etot = -8.53011312353632 +893000 ekin = 2.03065310417621 | erot = 2.05798315745513 | epot = -12.6187493847446 | etot = -8.53011312311324 +894000 ekin = 2.06504907974643 | erot = 1.98231723802894 | epot = -12.5774794406568 | etot = -8.53011312288139 +895000 ekin = 2.1021701839369 | erot = 1.91347939811021 | epot = -12.5457627049308 | etot = -8.53011312288371 +896000 ekin = 2.14066929405318 | erot = 1.85328312216171 | epot = -12.5240655391746 | etot = -8.53011312295969 +897000 ekin = 2.178881820565 | erot = 1.80140384588356 | epot = -12.5103987897421 | etot = -8.53011312329356 +898000 ekin = 2.21472564822659 | erot = 1.75594910479886 | epot = -12.5007878767186 | etot = -8.53011312369316 +899000 ekin = 2.24569847682448 | erot = 1.71401610886598 | epot = -12.4898277097489 | etot = -8.53011312405846 +900000 ekin = 2.26993925536076 | erot = 1.67248576848322 | epot = -12.4725381481436 | etot = -8.53011312429966 +901000 ekin = 2.28606210285319 | erot = 1.62859738727852 | epot = -12.4447726152915 | etot = -8.53011312515978 +902000 ekin = 2.29042230831636 | erot = 1.5793253202287 | epot = -12.3998607538073 | etot = -8.53011312526226 +903000 ekin = 2.28273813410943 | erot = 1.52313711845165 | epot = -12.3359883777638 | etot = -8.53011312520276 +904000 ekin = 2.26413659223501 | erot = 1.45995102717232 | epot = -12.2542007444324 | etot = -8.53011312502506 +905000 ekin = 2.23616199953194 | erot = 1.3908814816503 | epot = -12.1571566059684 | etot = -8.53011312478611 +906000 ekin = 2.20025203977182 | erot = 1.31795883319974 | epot = -12.0483239975002 | etot = -8.53011312452868 +907000 ekin = 2.15741247689603 | erot = 1.2438599330396 | epot = -11.9313855341998 | etot = -8.53011312426417 +908000 ekin = 2.10821372462424 | erot = 1.1717580431236 | epot = -11.8100848916697 | etot = -8.53011312392188 +909000 ekin = 2.0533959765881 | erot = 1.1052361371856 | epot = -11.6887452373732 | etot = -8.53011312359954 +910000 ekin = 1.9943738863817 | erot = 1.04840591874189 | epot = -11.5728929279094 | etot = -8.53011312278585 +911000 ekin = 1.93472408693351 | erot = 1.00596121880683 | epot = -11.4707984281725 | etot = -8.5301131224322 +912000 ekin = 1.87571848813277 | erot = 0.981792282316895 | epot = -11.3876238925624 | etot = -8.53011312211272 +913000 ekin = 1.81824273788001 | erot = 0.979441553334138 | epot = -11.3277974130229 | etot = -8.53011312180879 +914000 ekin = 1.76344481711691 | erot = 1.00191943330251 | epot = -11.2954773719654 | etot = -8.53011312154602 +915000 ekin = 1.7126576881857 | erot = 1.05137542112642 | epot = -11.2941462307085 | etot = -8.53011312139635 +916000 ekin = 1.66711519083649 | erot = 1.12858220203734 | epot = -11.3258105142236 | etot = -8.53011312134976 +917000 ekin = 1.62763655706369 | erot = 1.23302216364502 | epot = -11.3907718421526 | etot = -8.53011312144387 +918000 ekin = 1.59455865390118 | erot = 1.36258552106968 | epot = -11.4872572966706 | etot = -8.53011312169973 +919000 ekin = 1.56762589341053 | erot = 1.51336619450293 | epot = -11.6111052100433 | etot = -8.53011312212986 +920000 ekin = 1.5459315744459 | erot = 1.67955640230889 | epot = -11.7556010994845 | etot = -8.5301131227297 +921000 ekin = 1.52794851746671 | erot = 1.85350715088319 | epot = -11.9115687918171 | etot = -8.53011312346721 +922000 ekin = 1.51169520995972 | erot = 2.02606206722181 | epot = -12.067870401454 | etot = -8.5301131242725 +923000 ekin = 1.4950738423225 | erot = 2.18724898577061 | epot = -12.2124359531328 | etot = -8.53011312503965 +924000 ekin = 1.47635971360147 | erot = 2.3273137721574 | epot = -12.3337866114077 | etot = -8.53011312564884 +925000 ekin = 1.45471560014799 | erot = 2.43791688064627 | epot = -12.4227456067991 | etot = -8.53011312600481 +926000 ekin = 1.43051136688473 | erot = 2.51317740630618 | epot = -12.473801899265 | etot = -8.5301131260741 +927000 ekin = 1.40525402734709 | erot = 2.5502684120006 | epot = -12.4856355652394 | etot = -8.53011312589176 +928000 ekin = 1.38111941156276 | erot = 2.54946754684865 | epot = -12.4607000839444 | etot = -8.53011312553295 +929000 ekin = 1.3599258527227 | erot = 2.51283593008147 | epot = -12.4028749085046 | etot = -8.53011312570039 +930000 ekin = 1.34158304398879 | erot = 2.44241099548171 | epot = -12.3141071645525 | etot = -8.53011312508201 +931000 ekin = 1.32656952525849 | erot = 2.34647203270355 | epot = -12.2031546823254 | etot = -8.53011312436339 +932000 ekin = 1.31543664435648 | erot = 2.23535488464011 | epot = -12.0809046526125 | etot = -8.53011312361596 +933000 ekin = 1.30881286163193 | erot = 2.11983848401906 | epot = -11.95876446856 | etot = -8.53011312290906 +934000 ekin = 1.30745813481004 | erot = 2.01001812957095 | epot = -11.847589386687 | etot = -8.53011312230597 +935000 ekin = 1.31220098075813 | erot = 1.9144462159354 | epot = -11.7567603185262 | etot = -8.53011312183264 +936000 ekin = 1.32391210171741 | erot = 1.83958727483052 | epot = -11.6936124980695 | etot = -8.53011312152155 +937000 ekin = 1.34332477770944 | erot = 1.78957436751403 | epot = -11.6630122666068 | etot = -8.53011312138337 +938000 ekin = 1.37084792782475 | erot = 1.76617827878338 | epot = -11.6671393280291 | etot = -8.53011312142099 +939000 ekin = 1.40642931156935 | erot = 1.76890798114243 | epot = -11.7054504143274 | etot = -8.53011312161567 +940000 ekin = 1.44952186396214 | erot = 1.79522267831962 | epot = -11.7748576642577 | etot = -8.53011312197589 +941000 ekin = 1.49902948237103 | erot = 1.84063576443025 | epot = -11.8697783692815 | etot = -8.53011312248019 +942000 ekin = 1.55333690858857 | erot = 1.89898447953926 | epot = -11.9824345112207 | etot = -8.53011312309283 +943000 ekin = 1.61046155751663 | erot = 1.96285592643144 | epot = -12.1034306077032 | etot = -8.53011312375517 +944000 ekin = 1.66830779522798 | erot = 2.02424654682829 | epot = -12.2226674664441 | etot = -8.53011312438782 +945000 ekin = 1.72497649037036 | erot = 2.07544351226215 | epot = -12.3305331275389 | etot = -8.53011312490634 +946000 ekin = 1.77904739723341 | erot = 2.10999554440733 | epot = -12.4191560668842 | etot = -8.53011312524345 +947000 ekin = 1.82974878179447 | erot = 2.1235525324349 | epot = -12.4834144395953 | etot = -8.53011312536594 +948000 ekin = 1.87696379691168 | erot = 2.11435368830262 | epot = -12.5214306113984 | etot = -8.53011312618414 +949000 ekin = 1.91868968736917 | erot = 2.08113041335485 | epot = -12.5299332268206 | etot = -8.5301131260966 +950000 ekin = 1.9525004135901 | erot = 2.02444704715869 | epot = -12.5070605866164 | etot = -8.5301131258676 +951000 ekin = 1.97786377860527 | erot = 1.94836556912359 | epot = -12.4563424732691 | etot = -8.53011312554024 +952000 ekin = 1.9944032290504 | erot = 1.85836147892453 | epot = -12.3828778331274 | etot = -8.53011312515246 +953000 ekin = 2.00183985525881 | erot = 1.76077654422277 | epot = -12.2927295242209 | etot = -8.53011312473928 +954000 ekin = 1.99994520547877 | erot = 1.66230521855966 | epot = -12.1923635483737 | etot = -8.53011312433531 +955000 ekin = 1.98848781981187 | erot = 1.56949886940344 | epot = -12.0880998131888 | etot = -8.53011312397347 +956000 ekin = 1.96719248394502 | erot = 1.48830066036356 | epot = -11.9856062679853 | etot = -8.53011312367672 +957000 ekin = 1.93576585488627 | erot = 1.42368152914648 | epot = -11.8895605074794 | etot = -8.53011312344665 +958000 ekin = 1.89410745234003 | erot = 1.37950780385348 | epot = -11.8037283792177 | etot = -8.53011312302418 +959000 ekin = 1.84388200430519 | erot = 1.35926323940579 | epot = -11.7332583666525 | etot = -8.53011312294155 +960000 ekin = 1.78600307796804 | erot = 1.36453982266578 | epot = -11.6806560234787 | etot = -8.5301131228449 +961000 ekin = 1.72147601474392 | erot = 1.39572572980377 | epot = -11.6473148672821 | etot = -8.53011312273439 +962000 ekin = 1.65221748522298 | erot = 1.4524380059047 | epot = -11.634768613771 | etot = -8.53011312264331 +963000 ekin = 1.58085937428924 | erot = 1.53327574296057 | epot = -11.6442482398661 | etot = -8.5301131226163 +964000 ekin = 1.51040322860342 | erot = 1.63556392925408 | epot = -11.6760802805373 | etot = -8.53011312267978 +965000 ekin = 1.44386585375724 | erot = 1.75533146867227 | epot = -11.7293104452584 | etot = -8.53011312282892 +966000 ekin = 1.38401833471973 | erot = 1.88762696925973 | epot = -11.8017584270141 | etot = -8.53011312303459 +967000 ekin = 1.33323855953349 | erot = 2.02706397428321 | epot = -11.8904156570798 | etot = -8.53011312326314 +968000 ekin = 1.29343485248817 | erot = 2.16835538295901 | epot = -11.9919033589444 | etot = -8.5301131234972 +969000 ekin = 1.26598521106734 | erot = 2.30662029880419 | epot = -12.1027186336141 | etot = -8.53011312374257 +970000 ekin = 1.25166332225621 | erot = 2.43738938129169 | epot = -12.2191658275689 | etot = -8.53011312402102 +971000 ekin = 1.25055917700305 | erot = 2.55639826953469 | epot = -12.3370705708916 | etot = -8.53011312435386 +972000 ekin = 1.26202503907091 | erot = 2.65935818610938 | epot = -12.4514963499266 | etot = -8.53011312474633 +973000 ekin = 1.28468152304165 | erot = 2.7419011912667 | epot = -12.5566958394848 | etot = -8.53011312517645 +974000 ekin = 1.31650940090302 | erot = 2.79983470555576 | epot = -12.64645723205 | etot = -8.5301131255912 +975000 ekin = 1.35503678006273 | erot = 2.82973569321423 | epot = -12.7148855991916 | etot = -8.53011312591465 +976000 ekin = 1.39761106498719 | erot = 2.82978989838473 | epot = -12.757514089437 | etot = -8.53011312606513 +977000 ekin = 1.44171682389421 | erot = 2.80065378127379 | epot = -12.7724837311485 | etot = -8.53011312598046 +978000 ekin = 1.48527676990002 | erot = 2.74603610444877 | epot = -12.7614259999919 | etot = -8.53011312564306 +979000 ekin = 1.52686311961727 | erot = 2.67272089285715 | epot = -12.7296971376689 | etot = -8.53011312519452 +980000 ekin = 1.56541539899103 | erot = 2.58979180874379 | epot = -12.6853203322416 | etot = -8.53011312450682 +981000 ekin = 1.60047076755278 | erot = 2.50776375788484 | epot = -12.6383476492396 | etot = -8.53011312380203 +982000 ekin = 1.63230110544612 | erot = 2.4371358709238 | epot = -12.5995500991041 | etot = -8.53011312273413 +983000 ekin = 1.66203103419979 | erot = 2.38850313754454 | epot = -12.5806472942433 | etot = -8.53011312249895 +984000 ekin = 1.68995499845883 | erot = 2.36799213713314 | epot = -12.5880602580152 | etot = -8.53011312242327 +985000 ekin = 1.71562347305687 | erot = 2.37731939437886 | epot = -12.6230559899602 | etot = -8.5301131225245 +986000 ekin = 1.73850018165221 | erot = 2.41550202449183 | epot = -12.6841153289477 | etot = -8.53011312280364 +987000 ekin = 1.75791457125372 | erot = 2.47889412323631 | epot = -12.7669218177375 | etot = -8.53011312324744 +988000 ekin = 1.77306329674351 | erot = 2.56140924190709 | epot = -12.8645856624799 | etot = -8.53011312382927 +989000 ekin = 1.78306912448162 | erot = 2.65491288897562 | epot = -12.9680951379619 | etot = -8.53011312450465 +990000 ekin = 1.78711020292118 | erot = 2.74980403799705 | epot = -13.0670273661277 | etot = -8.53011312520947 +991000 ekin = 1.78462774609367 | erot = 2.83581968224401 | epot = -13.1505605541974 | etot = -8.53011312585969 +992000 ekin = 1.77558737009051 | erot = 2.9030532797661 | epot = -13.2087537762222 | etot = -8.53011312636561 +993000 ekin = 1.76071115996797 | erot = 2.94306881053661 | epot = -13.2338930971609 | etot = -8.53011312665633 +994000 ekin = 1.74155803531838 | erot = 2.94987789379559 | epot = -13.2215490558191 | etot = -8.53011312670518 +995000 ekin = 1.7203663536266 | erot = 2.92053034159358 | epot = -13.171009821755 | etot = -8.53011312653484 +996000 ekin = 1.69928711841057 | erot = 2.85461248857379 | epot = -13.0840127336349 | etot = -8.53011312665052 +997000 ekin = 1.67961730933121 | erot = 2.75367224451106 | epot = -12.963402680013 | etot = -8.53011312617073 +998000 ekin = 1.66320821768275 | erot = 2.62336921200245 | epot = -12.8166905552899 | etot = -8.53011312560465 +999000 ekin = 1.65140969902045 | erot = 2.47137959793784 | epot = -12.652902421993 | etot = -8.5301131250347 +1000000 ekin = 1.64474900328077 | erot = 2.30633529340389 | epot = -12.481197421207 | etot = -8.53011312452231 + 1000000 0.12183326 -1.2831408 0.035021017 -1.0836448 3.258552e-05 64000 +Loop time of 11.8041 on 1 procs for 1000000 steps with 10 atoms + +Performance: 73194.863 tau/day, 84716.277 timesteps/s, 847.163 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.445 | 9.445 | 9.445 | 0.0 | 80.01 +Bond | 0.46517 | 0.46517 | 0.46517 | 0.0 | 3.94 +Neigh | 0.006341 | 0.006341 | 0.006341 | 0.0 | 0.05 +Comm | 0.2823 | 0.2823 | 0.2823 | 0.0 | 2.39 +Output | 0.12112 | 0.12112 | 0.12112 | 0.0 | 1.03 +Modify | 1.1786 | 1.1786 | 1.1786 | 0.0 | 9.98 +Other | | 0.3055 | | | 2.59 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..17a927bae2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1120 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (dh) file oxdna2.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.4543859162177 | etot = -8.5301130937232 +Per MPI rank memory allocation (min/avg/max) = 7.451 | 7.452 | 7.453 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3525648 0.10712616 -1.134585 -6.3346859e-05 64000 +1000 ekin = 1.07575988625876 | erot = 2.91276427031684 | epot = -12.5186372505574 | etot = -8.53011309398184 +2000 ekin = 1.05292961692331 | erot = 3.00631080619826 | epot = -12.5893535174382 | etot = -8.53011309431666 +3000 ekin = 1.0404793567822 | erot = 3.09099198685795 | epot = -12.6615844383057 | etot = -8.53011309466551 +4000 ekin = 1.03797149598187 | erot = 3.16182957406827 | epot = -12.7299141650203 | etot = -8.53011309497019 +5000 ekin = 1.04436175992636 | erot = 3.21484050133171 | epot = -12.7893153564538 | etot = -8.53011309519572 +6000 ekin = 1.05826196166896 | erot = 3.24734130245545 | epot = -12.8357163594552 | etot = -8.53011309533081 +7000 ekin = 1.07813397987524 | erot = 3.25800057687381 | epot = -12.8662476521274 | etot = -8.53011309537834 +8000 ekin = 1.10242233608897 | erot = 3.24677351912865 | epot = -12.8793089505568 | etot = -8.53011309533922 +9000 ekin = 1.12966192883192 | erot = 3.21481512313357 | epot = -12.8745901471787 | etot = -8.53011309521326 +10000 ekin = 1.15857365226601 | erot = 3.16442800302929 | epot = -12.8531147503058 | etot = -8.53011309501054 +11000 ekin = 1.18812580536513 | erot = 3.09887248462026 | epot = -12.8171113847419 | etot = -8.53011309475649 +12000 ekin = 1.21753508254985 | erot = 3.02200194393141 | epot = -12.7696501209729 | etot = -8.53011309449164 +13000 ekin = 1.24620583234319 | erot = 2.93774306031816 | epot = -12.7140619869169 | etot = -8.53011309425555 +14000 ekin = 1.27363535726507 | erot = 2.84960621277601 | epot = -12.6533546641221 | etot = -8.53011309408098 +15000 ekin = 1.29932429763731 | erot = 2.76035703495632 | epot = -12.5897944265539 | etot = -8.53011309396028 +16000 ekin = 1.32272478678513 | erot = 2.67209376312961 | epot = -12.5249316438079 | etot = -8.53011309389312 +17000 ekin = 1.34324184048093 | erot = 2.58606256429299 | epot = -12.4594174987188 | etot = -8.53011309394488 +18000 ekin = 1.36028413036245 | erot = 2.5024472582327 | epot = -12.3928444826192 | etot = -8.53011309402405 +19000 ekin = 1.3733572823133 | erot = 2.42064483701924 | epot = -12.32411521343 | etot = -8.53011309409746 +20000 ekin = 1.38218242867039 | erot = 2.34004763399698 | epot = -12.2523431568013 | etot = -8.53011309413396 +21000 ekin = 1.38682228720772 | erot = 2.26037911407471 | epot = -12.177314495392 | etot = -8.53011309410961 +22000 ekin = 1.38779551760391 | erot = 2.18193012018468 | epot = -12.0998387317995 | etot = -8.53011309401088 +23000 ekin = 1.38615925697238 | erot = 2.10566093427181 | epot = -12.021933285081 | etot = -8.53011309383678 +24000 ekin = 1.38353970337944 | erot = 2.03315888827121 | epot = -11.9468116852497 | etot = -8.530113093599 +25000 ekin = 1.38209065002968 | erot = 1.96646602495015 | epot = -11.8786697683023 | etot = -8.53011309332244 +26000 ekin = 1.38436080324078 | erot = 1.90779815728283 | epot = -11.8222720535675 | etot = -8.53011309304391 +27000 ekin = 1.39305591970655 | erot = 1.8591880530227 | epot = -11.7823570655396 | etot = -8.53011309281036 +28000 ekin = 1.41069326836982 | erot = 1.82208843481197 | epot = -11.7628947958564 | etot = -8.53011309267462 +29000 ekin = 1.43917287732197 | erot = 1.79698086203717 | epot = -11.7662668320475 | etot = -8.53011309268833 +30000 ekin = 1.47932849918231 | erot = 1.78306055931677 | epot = -11.7925021513846 | etot = -8.53011309288555 +31000 ekin = 1.53057628219279 | erot = 1.77809666847726 | epot = -11.8387860439327 | etot = -8.53011309326269 +32000 ekin = 1.59082591350698 | erot = 1.77861870572293 | epot = -11.8995577129104 | etot = -8.53011309368051 +33000 ekin = 1.65668666319862 | erot = 1.78084924850019 | epot = -11.967649005945 | etot = -8.53011309424617 +34000 ekin = 1.72400978324383 | erot = 1.78052778818401 | epot = -12.0346506661702 | etot = -8.53011309474232 +35000 ekin = 1.78861238256258 | erot = 1.77409588873529 | epot = -12.0928213663776 | etot = -8.53011309507968 +36000 ekin = 1.84692171859322 | erot = 1.75957152442149 | epot = -12.1366063382344 | etot = -8.53011309521972 +37000 ekin = 1.89635505211505 | erot = 1.73677582238477 | epot = -12.1632439696809 | etot = -8.53011309518106 +38000 ekin = 1.93537564106362 | erot = 1.70707948670443 | epot = -12.1725682227887 | etot = -8.53011309502064 +39000 ekin = 1.96330319937453 | erot = 1.67283213027277 | epot = -12.1662484244534 | etot = -8.53011309480613 +40000 ekin = 1.98002136738534 | erot = 1.63672123005977 | epot = -12.1468556920403 | etot = -8.53011309459515 +41000 ekin = 1.98570586801275 | erot = 1.60124465405429 | epot = -12.117063616483 | etot = -8.53011309441591 +42000 ekin = 1.98063892667616 | erot = 1.56840871961068 | epot = -12.0791607405716 | etot = -8.53011309428474 +43000 ekin = 1.9651238118878 | erot = 1.53942032547724 | epot = -12.0346572315589 | etot = -8.53011309419391 +44000 ekin = 1.93948381096139 | erot = 1.51506739642153 | epot = -11.9846643015137 | etot = -8.53011309413079 +45000 ekin = 1.90411789628647 | erot = 1.49583019895569 | epot = -11.9300611893209 | etot = -8.53011309407871 +46000 ekin = 1.85959054249419 | erot = 1.48193663738999 | epot = -11.8716402739047 | etot = -8.53011309402051 +47000 ekin = 1.80673127931988 | erot = 1.47351008731121 | epot = -11.8103544605731 | etot = -8.53011309394205 +48000 ekin = 1.74672194665358 | erot = 1.47069179369341 | epot = -11.7475268341804 | etot = -8.53011309383339 +49000 ekin = 1.6811537904323 | erot = 1.47372603796079 | epot = -11.6849929220836 | etot = -8.53011309369055 +50000 ekin = 1.61204360764145 | erot = 1.48300481815601 | epot = -11.6251615193119 | etot = -8.5301130935144 +51000 ekin = 1.54180688827919 | erot = 1.49907572686282 | epot = -11.5709957084491 | etot = -8.53011309330705 +52000 ekin = 1.47319223880838 | erot = 1.52262764796941 | epot = -11.525932979863 | etot = -8.53011309308517 +53000 ekin = 1.40918336186051 | erot = 1.55438319093886 | epot = -11.4936796456592 | etot = -8.53011309285979 +54000 ekin = 1.35286923285696 | erot = 1.59499333649063 | epot = -11.4779756619993 | etot = -8.5301130926517 +55000 ekin = 1.30727610104069 | erot = 1.64486884964692 | epot = -11.4822580431751 | etot = -8.53011309248744 +56000 ekin = 1.27516041362746 | erot = 1.70395929448975 | epot = -11.5092328005143 | etot = -8.53011309239705 +57000 ekin = 1.25877821290744 | erot = 1.7715304526103 | epot = -11.5604217579236 | etot = -8.53011309240586 +58000 ekin = 1.25966981557414 | erot = 1.84600740239498 | epot = -11.6357903104947 | etot = -8.53011309252561 +59000 ekin = 1.27850991703415 | erot = 1.92494493442919 | epot = -11.733567944215 | etot = -8.53011309275162 +60000 ekin = 1.31505846517362 | erot = 2.00506933713728 | epot = -11.8502408954026 | etot = -8.53011309309171 +61000 ekin = 1.36820967857689 | erot = 2.08251311350642 | epot = -11.9808358855455 | etot = -8.53011309346224 +62000 ekin = 1.43610935375694 | erot = 2.15340897405292 | epot = -12.1196314216667 | etot = -8.53011309385685 +63000 ekin = 1.51630533152243 | erot = 2.21410084325619 | epot = -12.2605192690213 | etot = -8.5301130942427 +64000 ekin = 1.60588594281046 | erot = 2.26150680600709 | epot = -12.3975058434117 | etot = -8.53011309459412 +65000 ekin = 1.70157559823958 | erot = 2.2934317361934 | epot = -12.5251204293295 | etot = -8.53011309489655 +66000 ekin = 1.79977612979936 | erot = 2.30875943510443 | epot = -12.638648660053 | etot = -8.53011309514926 +67000 ekin = 1.8965689647425 | erot = 2.30747600160478 | epot = -12.7341580617101 | etot = -8.53011309536285 +68000 ekin = 1.98772340358679 | erot = 2.29052837543634 | epot = -12.8083648745723 | etot = -8.53011309554919 +69000 ekin = 2.06877558194337 | erot = 2.25958722526862 | epot = -12.8584759029223 | etot = -8.53011309571028 +70000 ekin = 2.13523440531587 | erot = 2.21681911735311 | epot = -12.8821666185006 | etot = -8.5301130958316 +71000 ekin = 2.18292944014475 | erot = 2.16475080910326 | epot = -12.8777933451315 | etot = -8.53011309588345 +72000 ekin = 2.20845503567797 | erot = 2.10623867450861 | epot = -12.8448068060203 | etot = -8.53011309583374 +73000 ekin = 2.20961374982451 | erot = 2.04448327477891 | epot = -12.7842101202317 | etot = -8.53011309562828 +74000 ekin = 2.18583088959651 | erot = 1.98307376954826 | epot = -12.6990177544744 | etot = -8.53011309532966 +75000 ekin = 2.13819357127726 | erot = 1.92577296068293 | epot = -12.5940796268925 | etot = -8.5301130949323 +76000 ekin = 2.06931387379133 | erot = 1.87621391736399 | epot = -12.4756408856268 | etot = -8.53011309447153 +77000 ekin = 1.98314599352095 | erot = 1.83766509006174 | epot = -12.3509241775701 | etot = -8.53011309398736 +78000 ekin = 1.8846400354909 | erot = 1.81276644965543 | epot = -12.227519578665 | etot = -8.53011309351871 +79000 ekin = 1.77934330540936 | erot = 1.80331865972891 | epot = -12.1127750582402 | etot = -8.53011309310191 +80000 ekin = 1.67297594037611 | erot = 1.81012474896306 | epot = -12.0132137821112 | etot = -8.530113092772 +81000 ekin = 1.57099416873038 | erot = 1.83286904429981 | epot = -11.9339763055925 | etot = -8.53011309256232 +82000 ekin = 1.47816348110911 | erot = 1.87002999046013 | epot = -11.8783065640687 | etot = -8.53011309249949 +83000 ekin = 1.39818778462314 | erot = 1.91885160298051 | epot = -11.8471524801997 | etot = -8.53011309259605 +84000 ekin = 1.33345814529582 | erot = 1.97542175599065 | epot = -11.8389929941299 | etot = -8.53011309284345 +85000 ekin = 1.28497532516104 | erot = 2.03490617744834 | epot = -11.8499945958147 | etot = -8.53011309320533 +86000 ekin = 1.25246025395615 | erot = 2.09197660059405 | epot = -11.8745499481787 | etot = -8.53011309362848 +87000 ekin = 1.23461285408046 | erot = 2.14137296784406 | epot = -11.9060989159749 | etot = -8.53011309405039 +88000 ekin = 1.22943812073966 | erot = 2.17852719424188 | epot = -11.9380784093967 | etot = -8.53011309441514 +89000 ekin = 1.23455364871389 | erot = 2.20012041252095 | epot = -11.9647871559198 | etot = -8.53011309468496 +90000 ekin = 1.2474258057653 | erot = 2.20445455177191 | epot = -11.9819934523816 | etot = -8.53011309484435 +91000 ekin = 1.26553383084727 | erot = 2.19157144961194 | epot = -11.9872183753551 | etot = -8.53011309489588 +92000 ekin = 1.28623000858128 | erot = 2.16295140457774 | epot = -11.9792945080808 | etot = -8.53011309492179 +93000 ekin = 1.30692364344404 | erot = 2.12123926047763 | epot = -11.9582759987369 | etot = -8.53011309481527 +94000 ekin = 1.32581527393291 | erot = 2.07018243043902 | epot = -11.9261107990066 | etot = -8.53011309463468 +95000 ekin = 1.34182901778851 | erot = 2.01402433128774 | epot = -11.8859664434698 | etot = -8.53011309439352 +96000 ekin = 1.35474622264815 | erot = 1.95709566330696 | epot = -11.8419549800687 | etot = -8.5301130941136 +97000 ekin = 1.3651858824784 | erot = 1.90343342927394 | epot = -11.7987324055814 | etot = -8.53011309382907 +98000 ekin = 1.37438024241784 | erot = 1.85642234303625 | epot = -11.7609156790417 | etot = -8.53011309358765 +99000 ekin = 1.38375494732497 | erot = 1.818460002256 | epot = -11.7323280430253 | etot = -8.53011309344429 +100000 ekin = 1.39439154293922 | erot = 1.7906626113338 | epot = -11.7151672477191 | etot = -8.53011309344611 +101000 ekin = 1.4065061005343 | erot = 1.77268374626491 | epot = -11.7093029404211 | etot = -8.53011309362191 +102000 ekin = 1.41909865539709 | erot = 1.76268825953967 | epot = -11.7119000089019 | etot = -8.53011309396517 +103000 ekin = 1.42990225853212 | erot = 1.75756086568118 | epot = -11.7175762186405 | etot = -8.53011309442716 +104000 ekin = 1.43568960458639 | erot = 1.75339758186005 | epot = -11.7192002813658 | etot = -8.53011309491935 +105000 ekin = 1.43290883108536 | erot = 1.74626770102834 | epot = -11.7092896274386 | etot = -8.5301130953249 +106000 ekin = 1.41854295074829 | erot = 1.73316545657385 | epot = -11.6818215028411 | etot = -8.53011309551901 +107000 ekin = 1.39103174229088 | erot = 1.71299001598399 | epot = -11.6341348536724 | etot = -8.53011309539752 +108000 ekin = 1.35105252774005 | erot = 1.68731521419128 | epot = -11.5684808368424 | etot = -8.5301130949111 +109000 ekin = 1.30192293440572 | erot = 1.6606605582455 | epot = -11.4926965867502 | etot = -8.53011309409895 +110000 ekin = 1.24955692632168 | erot = 1.64004235665893 | epot = -11.41971237546 | etot = -8.5301130924794 +111000 ekin = 1.20373683101898 | erot = 1.63405660630875 | epot = -11.3679065290106 | etot = -8.53011309168286 +112000 ekin = 1.17136800050142 | erot = 1.64951573593143 | epot = -11.3509968276171 | etot = -8.53011309118424 +113000 ekin = 1.15643737252659 | erot = 1.6900200056894 | epot = -11.3765704693513 | etot = -8.53011309113527 +114000 ekin = 1.16016664919805 | erot = 1.75506593403365 | epot = -11.4453456747902 | etot = -8.53011309155847 +115000 ekin = 1.18078581898516 | erot = 1.83995213492409 | epot = -11.5508510462435 | etot = -8.53011309233425 +116000 ekin = 1.21421955357408 | erot = 1.93685465219959 | epot = -11.6811872990248 | etot = -8.53011309325109 +117000 ekin = 1.25536144135774 | erot = 2.03668558524356 | epot = -11.8221601206883 | etot = -8.53011309408699 +118000 ekin = 1.29940451384038 | erot = 2.13109010342711 | epot = -11.9606077119486 | etot = -8.53011309468107 +119000 ekin = 1.34277477684622 | erot = 2.2139739395163 | epot = -12.0868618113314 | etot = -8.53011309496886 +120000 ekin = 1.38347061820567 | erot = 2.28221236483783 | epot = -12.195796078023 | etot = -8.53011309497945 +121000 ekin = 1.42087086651062 | erot = 2.33551129662439 | epot = -12.286495257938 | etot = -8.53011309480299 +122000 ekin = 1.45522638977893 | erot = 2.37564292906074 | epot = -12.3609824133916 | etot = -8.53011309455193 +123000 ekin = 1.48707582665851 | erot = 2.40539124222057 | epot = -12.4225801632066 | etot = -8.53011309432755 +124000 ekin = 1.51676676843729 | erot = 2.42751903858547 | epot = -12.4743989012238 | etot = -8.53011309420102 +125000 ekin = 1.5441745977234 | erot = 2.44396324559633 | epot = -12.5182509375264 | etot = -8.53011309420666 +126000 ekin = 1.56863810035623 | erot = 2.45535112725137 | epot = -12.5541023219514 | etot = -8.53011309434382 +127000 ekin = 1.58908101361922 | erot = 2.4608536627411 | epot = -12.580047770942 | etot = -8.53011309458164 +128000 ekin = 1.60427083888446 | erot = 2.4583616853006 | epot = -12.592745619049 | etot = -8.5301130948639 +129000 ekin = 1.61315658291899 | erot = 2.44495811201836 | epot = -12.5882277900551 | etot = -8.53011309511771 +130000 ekin = 1.61521763497892 | erot = 2.41762859319586 | epot = -12.5629593234414 | etot = -8.53011309526658 +131000 ekin = 1.61074673258845 | erot = 2.37408565093732 | epot = -12.514945478776 | etot = -8.53011309525019 +132000 ekin = 1.60099281445362 | erot = 2.31350559906005 | epot = -12.4446115085561 | etot = -8.53011309504247 +133000 ekin = 1.58811839137776 | erot = 2.23695676757785 | epot = -12.3551882536167 | etot = -8.5301130946611 +134000 ekin = 1.57497837856398 | erot = 2.14737907152235 | epot = -12.2524705442819 | etot = -8.53011309419559 +135000 ekin = 1.56467799512196 | erot = 2.04902291672334 | epot = -12.1438140054853 | etot = -8.53011309363996 +136000 ekin = 1.5603330606487 | erot = 1.94701578013103 | epot = -12.0374619338914 | etot = -8.53011309311163 +137000 ekin = 1.56479379508655 | erot = 1.84660873227908 | epot = -11.9415156200319 | etot = -8.53011309266624 +138000 ekin = 1.58030314703457 | erot = 1.75245153796817 | epot = -11.8628677773364 | etot = -8.53011309233368 +139000 ekin = 1.60833080358471 | erot = 1.66826609139363 | epot = -11.8067099871002 | etot = -8.53011309212189 +140000 ekin = 1.64949521723208 | erot = 1.59676588041037 | epot = -11.7763741896652 | etot = -8.53011309202271 +141000 ekin = 1.70355355174871 | erot = 1.53975804779902 | epot = -11.773424691523 | etot = -8.53011309197523 +142000 ekin = 1.76943720118451 | erot = 1.49859523121373 | epot = -11.7981455244588 | etot = -8.53011309206051 +143000 ekin = 1.84530405880869 | erot = 1.4738494585272 | epot = -11.8492666095581 | etot = -8.53011309222225 +144000 ekin = 1.92861465369007 | erot = 1.46549379274605 | epot = -11.9242215388109 | etot = -8.53011309237475 +145000 ekin = 2.01648600784357 | erot = 1.47353305209417 | epot = -12.0201321527186 | etot = -8.53011309278083 +146000 ekin = 2.1045821227571 | erot = 1.49637875128969 | epot = -12.1310739673145 | etot = -8.53011309326768 +147000 ekin = 2.18785677137355 | erot = 1.53145919849867 | epot = -12.2494290636981 | etot = -8.53011309382584 +148000 ekin = 2.26104758516568 | erot = 1.57543986095963 | epot = -12.3666005405499 | etot = -8.53011309442461 +149000 ekin = 2.31910091716388 | erot = 1.62430319702527 | epot = -12.4735172091952 | etot = -8.53011309500607 +150000 ekin = 2.35773821658458 | erot = 1.67365853244602 | epot = -12.5615098445244 | etot = -8.53011309549382 +151000 ekin = 2.37405078100319 | erot = 1.71926726329679 | epot = -12.6234311401169 | etot = -8.53011309581693 +152000 ekin = 2.36692545461656 | erot = 1.75764773901397 | epot = -12.6546862895674 | etot = -8.5301130959369 +153000 ekin = 2.33712749183116 | erot = 1.78656744402779 | epot = -12.6538080317174 | etot = -8.53011309585849 +154000 ekin = 2.28703010669305 | erot = 1.80529001826418 | epot = -12.6224332205717 | etot = -8.5301130956145 +155000 ekin = 2.2201721095778 | erot = 1.81456905274717 | epot = -12.5648542575676 | etot = -8.53011309524261 +156000 ekin = 2.14087216650219 | erot = 1.8164601718651 | epot = -12.4874454331419 | etot = -8.53011309477457 +157000 ekin = 2.05398632051204 | erot = 1.81400844427827 | epot = -12.3981078590404 | etot = -8.53011309425007 +158000 ekin = 1.96465269026368 | erot = 1.81075171604387 | epot = -12.3055175001036 | etot = -8.53011309379607 +159000 ekin = 1.87738211880393 | erot = 1.8097580903437 | epot = -12.2172533025071 | etot = -8.53011309335947 +160000 ekin = 1.79637755657255 | erot = 1.81368342474314 | epot = -12.1401740743807 | etot = -8.53011309306501 +161000 ekin = 1.72479660822577 | erot = 1.82417298786708 | epot = -12.0790826890685 | etot = -8.53011309297568 +162000 ekin = 1.66403255347704 | erot = 1.84141406703924 | epot = -12.0355597136267 | etot = -8.53011309311038 +163000 ekin = 1.61344211817714 | erot = 1.86416684407958 | epot = -12.0077220556825 | etot = -8.53011309342581 +164000 ekin = 1.57053136480723 | erot = 1.89024538669912 | epot = -11.9908898453323 | etot = -8.53011309382591 +165000 ekin = 1.53158684055339 | erot = 1.91735211282864 | epot = -11.9790520475678 | etot = -8.53011309418574 +166000 ekin = 1.49257533008441 | erot = 1.94405290672982 | epot = -11.9667413312092 | etot = -8.53011309439499 +167000 ekin = 1.4500473961487 | erot = 1.97054282183292 | epot = -11.9507033123734 | etot = -8.53011309439173 +168000 ekin = 1.40180339426623 | erot = 1.99893184094582 | epot = -11.9308483293898 | etot = -8.53011309417774 +169000 ekin = 1.34719230179042 | erot = 2.03295603374783 | epot = -11.9102614293486 | etot = -8.53011309381032 +170000 ekin = 1.28704969495297 | erot = 2.07721655562297 | epot = -11.8943793439503 | etot = -8.53011309337434 +171000 ekin = 1.22340120606645 | erot = 2.13620458401877 | epot = -11.8897188830152 | etot = -8.53011309293002 +172000 ekin = 1.15916399135863 | erot = 2.21333149138569 | epot = -11.9026085753698 | etot = -8.53011309262547 +173000 ekin = 1.09731722457339 | erot = 2.31014635554163 | epot = -11.9375766725982 | etot = -8.5301130924832 +174000 ekin = 1.04063961884125 | erot = 2.42581098119786 | epot = -11.9965636925778 | etot = -8.53011309253868 +175000 ekin = 0.991434959332931 | erot = 2.556873745854 | epot = -12.0784217979903 | etot = -8.53011309280332 +176000 ekin = 0.951286219743454 | erot = 2.69734247997586 | epot = -12.1787417929829 | etot = -8.53011309326361 +177000 ekin = 0.920906931255869 | erot = 2.83907560795435 | epot = -12.290095633086 | etot = -8.53011309387581 +178000 ekin = 0.900110889875705 | erot = 2.97251922257693 | epot = -12.4027432070177 | etot = -8.53011309456511 +179000 ekin = 0.887921283965262 | erot = 3.08778217993997 | epot = -12.5058165591357 | etot = -8.53011309523047 +180000 ekin = 0.882819894460704 | erot = 3.17595008457056 | epot = -12.5888830747921 | etot = -8.53011309576086 +181000 ekin = 0.883094662246339 | erot = 3.23041576817458 | epot = -12.643623526485 | etot = -8.53011309606404 +182000 ekin = 0.887197266496938 | erot = 3.24791323274223 | epot = -12.6652235953326 | etot = -8.5301130960934 +183000 ekin = 0.894005517566709 | erot = 3.22896613968099 | epot = -12.6530847531088 | etot = -8.53011309586114 +184000 ekin = 0.902922567053486 | erot = 3.17763362004039 | epot = -12.6106692825231 | etot = -8.53011309542923 +185000 ekin = 0.913819897430119 | erot = 3.10068233612839 | epot = -12.5446153284403 | etot = -8.53011309488181 +186000 ekin = 0.926892274386875 | erot = 3.00648382594899 | epot = -12.4634891947411 | etot = -8.53011309440524 +187000 ekin = 0.942359343467852 | erot = 2.90341264008053 | epot = -12.3758850774295 | etot = -8.53011309388114 +188000 ekin = 0.960415128419152 | erot = 2.79950233215061 | epot = -12.2900305539843 | etot = -8.53011309341452 +189000 ekin = 0.981336580896334 | erot = 2.70221969054365 | epot = -12.2136693644683 | etot = -8.53011309302835 +190000 ekin = 1.00543372733302 | erot = 2.61771835557138 | epot = -12.153265175663 | etot = -8.53011309275858 +191000 ekin = 1.03305642669596 | erot = 2.55042331784757 | epot = -12.113592837133 | etot = -8.53011309258951 +192000 ekin = 1.06458819978588 | erot = 2.50295149261136 | epot = -12.0976527849393 | etot = -8.53011309254206 +193000 ekin = 1.10043008600705 | erot = 2.47591461062942 | epot = -12.1064577892561 | etot = -8.53011309261967 +194000 ekin = 1.14095348228018 | erot = 2.46790659075077 | epot = -12.1389731658491 | etot = -8.53011309281815 +195000 ekin = 1.18642396462111 | erot = 2.47566002440206 | epot = -12.1921970821457 | etot = -8.53011309312254 +196000 ekin = 1.23691456053948 | erot = 2.49438862695221 | epot = -12.2614162809959 | etot = -8.53011309350423 +197000 ekin = 1.29223924615411 | erot = 2.51832160490974 | epot = -12.3406739449842 | etot = -8.53011309392031 +198000 ekin = 1.3519347146633 | erot = 2.54139178285202 | epot = -12.4234395918354 | etot = -8.53011309432009 +199000 ekin = 1.41529957065379 | erot = 2.55798242673069 | epot = -12.5033950920395 | etot = -8.530113094655 +200000 ekin = 1.48147390057833 | erot = 2.56359779441088 | epot = -12.5751847898783 | etot = -8.53011309488911 +201000 ekin = 1.54952685169063 | erot = 2.55533485734931 | epot = -12.6349748040453 | etot = -8.53011309500533 +202000 ekin = 1.61852368373135 | erot = 2.53209551772225 | epot = -12.6807322964585 | etot = -8.53011309500488 +203000 ekin = 1.68755981245424 | erot = 2.49462961612296 | epot = -12.7123025234434 | etot = -8.53011309486622 +204000 ekin = 1.75576103235039 | erot = 2.44539440890628 | epot = -12.731268535947 | etot = -8.53011309469034 +205000 ekin = 1.82226727517167 | erot = 2.3878008171597 | epot = -12.7401811867911 | etot = -8.53011309445972 +206000 ekin = 1.88619984147331 | erot = 2.32611076719035 | epot = -12.7424237028676 | etot = -8.53011309420394 +207000 ekin = 1.94660231588698 | erot = 2.26504166017917 | epot = -12.7417570700271 | etot = -8.53011309396097 +208000 ekin = 2.00235042264665 | erot = 2.20925458967758 | epot = -12.7417181061045 | etot = -8.53011309378024 +209000 ekin = 2.0520313483485 | erot = 2.16271925047888 | epot = -12.7448636925489 | etot = -8.53011309372154 +210000 ekin = 2.09381524344954 | erot = 2.12796343490961 | epot = -12.751891772204 | etot = -8.53011309384484 +211000 ekin = 2.12537929046287 | erot = 2.10530160183622 | epot = -12.7607939864875 | etot = -8.53011309418839 +212000 ekin = 2.1439884510964 | erot = 2.0922650676153 | epot = -12.766366613447 | etot = -8.53011309473533 +213000 ekin = 2.14685083920888 | erot = 2.08357075606521 | epot = -12.760534690661 | etot = -8.53011309538686 +214000 ekin = 2.13177933558798 | erot = 2.07198437940492 | epot = -12.7338768105384 | etot = -8.53011309554549 +215000 ekin = 2.09740576159951 | erot = 2.0524367864944 | epot = -12.6799556440657 | etot = -8.5301130959718 +216000 ekin = 2.04414786570014 | erot = 2.0198081125597 | epot = -12.5940690742963 | etot = -8.5301130960365 +217000 ekin = 1.97496281847719 | erot = 1.97035714827525 | epot = -12.4754330625057 | etot = -8.53011309575328 +218000 ekin = 1.89483732384485 | erot = 1.9036903705145 | epot = -12.3286407894939 | etot = -8.53011309513458 +219000 ekin = 1.81041467830767 | erot = 1.82278463149675 | epot = -12.1633124040828 | etot = -8.53011309427844 +220000 ekin = 1.72938454081015 | erot = 1.73330150874432 | epot = -11.9927991427908 | etot = -8.53011309323634 +221000 ekin = 1.65959820381403 | erot = 1.64273176790391 | epot = -11.8324430640332 | etot = -8.53011309231531 +222000 ekin = 1.60845034453884 | erot = 1.55815968235219 | epot = -11.6967231184021 | etot = -8.5301130915111 +223000 ekin = 1.58228239189008 | erot = 1.48580466478726 | epot = -11.5982001475877 | etot = -8.53011309091036 +224000 ekin = 1.58569765517033 | erot = 1.43046423809837 | epot = -11.5462749838456 | etot = -8.5301130905769 +225000 ekin = 1.62100953317755 | erot = 1.39504063224538 | epot = -11.5461632559818 | etot = -8.53011309055883 +226000 ekin = 1.68783126437574 | erot = 1.38020176396443 | epot = -11.5981461192342 | etot = -8.530113090894 +227000 ekin = 1.78271150290612 | erot = 1.38413372943434 | epot = -11.6969583246216 | etot = -8.53011309228119 +228000 ekin = 1.89495289262447 | erot = 1.40258789217286 | epot = -11.8276538782986 | etot = -8.53011309350131 +229000 ekin = 2.01170607721918 | erot = 1.42820655801903 | epot = -11.9700257301881 | etot = -8.53011309494986 +230000 ekin = 2.11989887159711 | erot = 1.45235409717163 | epot = -12.102366065035 | etot = -8.53011309626622 +231000 ekin = 2.20759782077834 | erot = 1.46730876356824 | epot = -12.2050196815075 | etot = -8.53011309716089 +232000 ekin = 2.26562589153249 | erot = 1.46886009000409 | epot = -12.2645990789946 | etot = -8.53011309745806 +233000 ekin = 2.2882250697573 | erot = 1.45787535434396 | epot = -12.2762135212093 | etot = -8.53011309710803 +234000 ekin = 2.2746452497783 | erot = 1.43990370669354 | epot = -12.2446620527937 | etot = -8.5301130963219 +235000 ekin = 2.22825507530842 | erot = 1.42328017859139 | epot = -12.1816483492734 | etot = -8.53011309537358 +236000 ekin = 2.15494106311448 | erot = 1.41661045699318 | epot = -12.1016646145791 | etot = -8.53011309447141 +237000 ekin = 2.06197124561353 | erot = 1.4267772919224 | epot = -12.0188616312515 | etot = -8.53011309371556 +238000 ekin = 1.95733575736037 | erot = 1.45790014383004 | epot = -11.9453489943261 | etot = -8.53011309313565 +239000 ekin = 1.84937348817194 | erot = 1.51100787616977 | epot = -11.8904944570913 | etot = -8.53011309274963 +240000 ekin = 1.74634948667495 | erot = 1.58401675949126 | epot = -11.8604793387574 | etot = -8.53011309259121 +241000 ekin = 1.65579840431634 | erot = 1.67182932722897 | epot = -11.857740824243 | etot = -8.53011309269764 +242000 ekin = 1.58370704114883 | erot = 1.76665328809278 | epot = -11.8804734223152 | etot = -8.53011309307357 +243000 ekin = 1.53379082409385 | erot = 1.85876363932242 | epot = -11.9226675570786 | etot = -8.53011309366233 +244000 ekin = 1.50713311675952 | erot = 1.93781479613316 | epot = -11.9750610072397 | etot = -8.53011309434701 +245000 ekin = 1.50232523408817 | erot = 1.9945308549142 | epot = -12.0269691839801 | etot = -8.53011309497775 +246000 ekin = 1.51606904510254 | erot = 2.02239007086975 | epot = -12.0685722113879 | etot = -8.53011309541558 +247000 ekin = 1.54406668998812 | erot = 2.01887471172796 | epot = -12.0930544972696 | etot = -8.53011309555354 +248000 ekin = 1.58197270416959 | erot = 1.98608525491879 | epot = -12.0981710544433 | etot = -8.53011309535488 +249000 ekin = 1.62609171467947 | erot = 1.93029875238705 | epot = -12.086503561957 | etot = -8.5301130948905 +250000 ekin = 1.67387536281804 | erot = 1.86081409573898 | epot = -12.0648025528068 | etot = -8.53011309424979 +251000 ekin = 1.7239109698586 | erot = 1.78844826295721 | epot = -12.0424723264224 | etot = -8.53011309360662 +252000 ekin = 1.775381907117 | erot = 1.72367191237892 | epot = -12.0291669125776 | etot = -8.53011309308168 +253000 ekin = 1.82754829280966 | erot = 1.67492092834061 | epot = -12.0325823139112 | etot = -8.5301130927609 +254000 ekin = 1.87961881561752 | erot = 1.64770020961706 | epot = -12.0574321179075 | etot = -8.53011309267291 +255000 ekin = 1.93045785731848 | erot = 1.64434942868997 | epot = -12.1049203788172 | etot = -8.53011309280879 +256000 ekin = 1.97849877464101 | erot = 1.66421751998728 | epot = -12.1728293877678 | etot = -8.53011309313946 +257000 ekin = 2.02175661791442 | erot = 1.70407398948181 | epot = -12.2559437010213 | etot = -8.53011309362504 +258000 ekin = 2.05791961396963 | erot = 1.75862748975079 | epot = -12.34666019794 | etot = -8.53011309421958 +259000 ekin = 2.08450645969332 | erot = 1.82109836580911 | epot = -12.4357179203747 | etot = -8.5301130948723 +260000 ekin = 2.0990728506794 | erot = 1.88382726111794 | epot = -12.5130132073272 | etot = -8.53011309552988 +261000 ekin = 2.09944572596275 | erot = 1.93893768787103 | epot = -12.5684965099607 | etot = -8.53011309612693 +262000 ekin = 2.08396569038833 | erot = 1.9790846279756 | epot = -12.5931634149729 | etot = -8.53011309660893 +263000 ekin = 2.05172676882149 | erot = 1.99820908887188 | epot = -12.5800489545523 | etot = -8.53011309685892 +264000 ekin = 2.00296719649698 | erot = 1.99283439178409 | epot = -12.5259146850339 | etot = -8.53011309675287 +265000 ekin = 1.93948872899256 | erot = 1.96339266268558 | epot = -12.4329944878823 | etot = -8.53011309620413 +266000 ekin = 1.8649439014403 | erot = 1.91505343003071 | epot = -12.3101104266342 | etot = -8.53011309516323 +267000 ekin = 1.78505719746936 | erot = 1.85721593585567 | epot = -12.1723862273119 | etot = -8.53011309398687 +268000 ekin = 1.70605852586759 | erot = 1.80175587067043 | epot = -12.0379274893381 | etot = -8.53011309280003 +269000 ekin = 1.63387234043083 | erot = 1.76055577812795 | epot = -11.924541210424 | etot = -8.53011309186518 +270000 ekin = 1.57342106955886 | erot = 1.7428100947827 | epot = -11.8463442556687 | etot = -8.53011309132713 +271000 ekin = 1.52797485202463 | erot = 1.7534108593537 | epot = -11.8114988026148 | etot = -8.53011309123648 +272000 ekin = 1.49894876525771 | erot = 1.79234603399444 | epot = -11.8214078908088 | etot = -8.53011309155661 +273000 ekin = 1.48604758198147 | erot = 1.85507402496668 | epot = -11.8712346991381 | etot = -8.53011309218999 +274000 ekin = 1.48766345157087 | erot = 1.93349346053591 | epot = -11.9512700051693 | etot = -8.53011309306249 +275000 ekin = 1.50135017863801 | erot = 2.01723774122183 | epot = -12.0487010137588 | etot = -8.53011309389898 +276000 ekin = 1.52425343307294 | erot = 2.09653669779313 | epot = -12.1509032254471 | etot = -8.530113094581 +277000 ekin = 1.55417046599772 | erot = 2.16339336358605 | epot = -12.2476769246684 | etot = -8.53011309508459 +278000 ekin = 1.58883002210849 | erot = 2.21269572879442 | epot = -12.3316388462093 | etot = -8.53011309530637 +279000 ekin = 1.62657848626988 | erot = 2.2427357529187 | epot = -12.3994273344828 | etot = -8.53011309529425 +280000 ekin = 1.66626462375805 | erot = 2.25488508621636 | epot = -12.4512628051118 | etot = -8.53011309513739 +281000 ekin = 1.70666329888323 | erot = 2.25287813756201 | epot = -12.4896545313678 | etot = -8.53011309492257 +282000 ekin = 1.74606224489453 | erot = 2.24193390477425 | epot = -12.5181092443719 | etot = -8.5301130947031 +283000 ekin = 1.78229604375805 | erot = 2.22773335199554 | epot = -12.5401424902727 | etot = -8.53011309451915 +284000 ekin = 1.81303392681924 | erot = 2.21528431694055 | epot = -12.5584313381487 | etot = -8.53011309438886 +285000 ekin = 1.83626784551407 | erot = 2.20859920573524 | epot = -12.5749801456027 | etot = -8.53011309435334 +286000 ekin = 1.8505679813094 | erot = 2.20962029353691 | epot = -12.5903013692885 | etot = -8.53011309444215 +287000 ekin = 1.85506353044408 | erot = 2.21784540833872 | epot = -12.6030220334131 | etot = -8.53011309463028 +288000 ekin = 1.84942339813604 | erot = 2.23075201933183 | epot = -12.6102885123084 | etot = -8.53011309484051 +289000 ekin = 1.83390888017438 | erot = 2.24488012942893 | epot = -12.6089021045823 | etot = -8.53011309497904 +290000 ekin = 1.80943255390731 | erot = 2.25722371529918 | epot = -12.5967693641607 | etot = -8.53011309495422 +291000 ekin = 1.77754353319189 | erot = 2.26619423186302 | epot = -12.5738508598504 | etot = -8.53011309479552 +292000 ekin = 1.74029196122747 | erot = 2.27170357096947 | epot = -12.5421086267528 | etot = -8.53011309455589 +293000 ekin = 1.69997543540441 | erot = 2.27474290666544 | epot = -12.5048314363837 | etot = -8.53011309431389 +294000 ekin = 1.65879913990757 | erot = 2.27646633894028 | epot = -12.4653785730015 | etot = -8.53011309415364 +295000 ekin = 1.61857194088063 | erot = 2.2772896553203 | epot = -12.4259746903014 | etot = -8.5301130941005 +296000 ekin = 1.58063856927687 | erot = 2.27661684716242 | epot = -12.3873685105274 | etot = -8.53011309408813 +297000 ekin = 1.54603085638188 | erot = 2.27331893745131 | epot = -12.3494628879057 | etot = -8.53011309407249 +298000 ekin = 1.51552933019819 | erot = 2.26654381109825 | epot = -12.3121862352838 | etot = -8.53011309398736 +299000 ekin = 1.4897866656468 | erot = 2.25633296635467 | epot = -12.2762327258637 | etot = -8.53011309386228 +300000 ekin = 1.46918272389837 | erot = 2.24345468614606 | epot = -12.242750503802 | etot = -8.53011309375758 +301000 ekin = 1.45354278560917 | erot = 2.22882911340837 | epot = -12.2124849927863 | etot = -8.53011309376879 +302000 ekin = 1.44183301629828 | erot = 2.21276714678466 | epot = -12.1847132569685 | etot = -8.53011309388556 +303000 ekin = 1.43225770121149 | erot = 2.1945809275263 | epot = -12.1569517228351 | etot = -8.53011309409729 +304000 ekin = 1.42259637357009 | erot = 2.17276750288833 | epot = -12.1254769707811 | etot = -8.53011309432264 +305000 ekin = 1.41064586326838 | erot = 2.14566468387999 | epot = -12.0864236416126 | etot = -8.53011309446427 +306000 ekin = 1.39473877107242 | erot = 2.11230934515746 | epot = -12.0371612106961 | etot = -8.53011309446626 +307000 ekin = 1.37401156154455 | erot = 2.07305527676002 | epot = -11.977179932614 | etot = -8.53011309430942 +308000 ekin = 1.34852470527996 | erot = 2.02957445559285 | epot = -11.908212254938 | etot = -8.53011309406523 +309000 ekin = 1.31899505489798 | erot = 1.98427269118996 | epot = -11.8333808399297 | etot = -8.53011309384175 +310000 ekin = 1.2862882665719 | erot = 1.93930156456111 | epot = -11.7557029248833 | etot = -8.53011309375026 +311000 ekin = 1.25093726244332 | erot = 1.89525998935032 | epot = -11.6763103458614 | etot = -8.5301130940678 +312000 ekin = 1.21290642809322 | erot = 1.84947048977057 | epot = -11.5924900122396 | etot = -8.53011309437579 +313000 ekin = 1.17141846112916 | erot = 1.79876682021589 | epot = -11.5002983761234 | etot = -8.5301130947783 +314000 ekin = 1.07288272942441 | erot = 1.70848696881221 | epot = -11.311482847546 | etot = -8.5301131493094 +315000 ekin = 0.929305233254205 | erot = 1.46737286493799 | epot = -10.9267911417366 | etot = -8.53011304354436 +316000 ekin = 1.33438953717469 | erot = 1.37623199915606 | epot = -11.2407347047679 | etot = -8.53011316843718 +317000 ekin = 1.40009371700333 | erot = 1.31826590785411 | epot = -11.2484727303621 | etot = -8.53011310550466 +318000 ekin = 1.43115359918425 | erot = 1.25971123043315 | epot = -11.2209779347371 | etot = -8.5301131051197 +319000 ekin = 1.45754379434943 | erot = 1.20520642772675 | epot = -11.1928633267516 | etot = -8.5301131046754 +320000 ekin = 1.48149893345698 | erot = 1.15864569690845 | epot = -11.170257734652 | etot = -8.53011310428657 +321000 ekin = 1.5051312843985 | erot = 1.12350400100625 | epot = -11.1587483894116 | etot = -8.53011310400684 +322000 ekin = 1.52997806002497 | erot = 1.10223049025935 | epot = -11.1623216541795 | etot = -8.5301131038952 +323000 ekin = 1.55672107909604 | erot = 1.09578101873819 | epot = -11.1826152017877 | etot = -8.53011310395352 +324000 ekin = 1.5851136620084 | erot = 1.10363080456445 | epot = -11.2188575707136 | etot = -8.53011310414072 +325000 ekin = 1.61412294527511 | erot = 1.12419697509005 | epot = -11.268433024751 | etot = -8.5301131043858 +326000 ekin = 1.64224941760094 | erot = 1.15551879655647 | epot = -11.3278813187727 | etot = -8.53011310461526 +327000 ekin = 1.66792915391961 | erot = 1.19590561828286 | epot = -11.3939478769664 | etot = -8.53011310476391 +328000 ekin = 1.68988361976044 | erot = 1.24442310373742 | epot = -11.4644198283235 | etot = -8.53011310482566 +329000 ekin = 1.70729453548138 | erot = 1.30088738083589 | epot = -11.5382950211518 | etot = -8.53011310483453 +330000 ekin = 1.71977920215656 | erot = 1.36542606219482 | epot = -11.6153183691918 | etot = -8.5301131048404 +331000 ekin = 1.72719948157173 | erot = 1.43788972641118 | epot = -11.6952023128938 | etot = -8.53011310491092 +332000 ekin = 1.72935048705161 | erot = 1.51741015576086 | epot = -11.7768737478651 | etot = -8.53011310505263 +333000 ekin = 1.72589292388511 | erot = 1.60231164706384 | epot = -11.8583176761888 | etot = -8.53011310523986 +334000 ekin = 1.71641096845493 | erot = 1.69042382797046 | epot = -11.9369479018436 | etot = -8.53011310541824 +335000 ekin = 1.70061954221282 | erot = 1.7796304798544 | epot = -12.0103631276007 | etot = -8.53011310553347 +336000 ekin = 1.67861266632134 | erot = 1.86835013660124 | epot = -12.0770759084893 | etot = -8.53011310556669 +337000 ekin = 1.65104084371297 | erot = 1.95564880215561 | epot = -12.136802751403 | etot = -8.53011310553446 +338000 ekin = 1.61919653971688 | erot = 2.04088006325167 | epot = -12.1901897084582 | etot = -8.53011310548962 +339000 ekin = 1.58494018858436 | erot = 2.12306951704741 | epot = -12.2381228110973 | etot = -8.53011310546556 +340000 ekin = 1.55068751498618 | erot = 2.2004569149083 | epot = -12.2812575353511 | etot = -8.53011310545662 +341000 ekin = 1.51939352315465 | erot = 2.27052960843975 | epot = -12.320036237042 | etot = -8.53011310544755 +342000 ekin = 1.4942283142269 | erot = 2.33048372011859 | epot = -12.3548251398146 | etot = -8.53011310546907 +343000 ekin = 1.47765440209276 | erot = 2.37774277923742 | epot = -12.3855102869167 | etot = -8.53011310558656 +344000 ekin = 1.47024986717826 | erot = 2.41039440931609 | epot = -12.4107573822795 | etot = -8.53011310578515 +345000 ekin = 1.47032544425693 | erot = 2.42787360990024 | epot = -12.4283121600589 | etot = -8.53011310590172 +346000 ekin = 1.47497435411031 | erot = 2.43200037641079 | epot = -12.4370878362715 | etot = -8.53011310575041 +347000 ekin = 1.48176297397304 | erot = 2.42757307622222 | epot = -12.4394491555193 | etot = -8.53011310532408 +348000 ekin = 1.48960567691712 | erot = 2.42152466454856 | epot = -12.4412434462858 | etot = -8.53011310482014 +349000 ekin = 1.49842206767709 | erot = 2.4209480121121 | epot = -12.4494831841902 | etot = -8.53011310440098 +350000 ekin = 1.50804667267274 | erot = 2.43083585672876 | epot = -12.4689956337606 | etot = -8.53011310435906 +351000 ekin = 1.5173353924427 | erot = 2.45275056185602 | epot = -12.5001990588657 | etot = -8.53011310456693 +352000 ekin = 1.52440681731839 | erot = 2.48551818836727 | epot = -12.5400381105944 | etot = -8.5301131049087 +353000 ekin = 1.52713336972915 | erot = 2.52632890408748 | epot = -12.5835753790744 | etot = -8.53011310525773 +354000 ekin = 1.523721885336 | erot = 2.57191593401525 | epot = -12.6257509248862 | etot = -8.530113105535 +355000 ekin = 1.51309115686939 | erot = 2.61929569219605 | epot = -12.6624999548052 | etot = -8.53011310573978 +356000 ekin = 1.4948333284748 | erot = 2.66580549560263 | epot = -12.6907519300001 | etot = -8.53011310592265 +357000 ekin = 1.46901113663898 | erot = 2.70863650615366 | epot = -12.7077607489347 | etot = -8.53011310614211 +358000 ekin = 1.43592917031632 | erot = 2.74427787084531 | epot = -12.7103201475703 | etot = -8.53011310640863 +359000 ekin = 1.39610164165262 | erot = 2.76842107185624 | epot = -12.6946358201661 | etot = -8.53011310665726 +360000 ekin = 1.35047672654323 | erot = 2.77663698694642 | epot = -12.6572268202617 | etot = -8.53011310677201 +361000 ekin = 1.3007661104219 | erot = 2.76564868782621 | epot = -12.5965279048983 | etot = -8.53011310665023 +362000 ekin = 1.24961928501658 | erot = 2.73457480733808 | epot = -12.5143071986218 | etot = -8.53011310626714 +363000 ekin = 1.20045386452323 | erot = 2.68545051257892 | epot = -12.4160174827948 | etot = -8.53011310569261 +364000 ekin = 1.1571026109765 | erot = 2.62295556816838 | epot = -12.3101712839462 | etot = -8.53011310480137 +365000 ekin = 1.12337541340586 | erot = 2.55368748907124 | epot = -12.2071760067595 | etot = -8.53011310428242 +366000 ekin = 1.10127753424505 | erot = 2.48317695958081 | epot = -12.1145675977507 | etot = -8.53011310392482 +367000 ekin = 1.09158671746577 | erot = 2.41562896418422 | epot = -12.0373287854036 | etot = -8.53011310375364 +368000 ekin = 1.09395460107129 | erot = 2.3536730201725 | epot = -11.9777407249954 | etot = -8.53011310375157 +369000 ekin = 1.1070702982443 | erot = 2.29842564871278 | epot = -11.9356090508318 | etot = -8.53011310387475 +370000 ekin = 1.12891021359863 | erot = 2.24980412691932 | epot = -11.9088274446084 | etot = -8.5301131040904 +371000 ekin = 1.15702393729471 | erot = 2.20683986953429 | epot = -11.8939769111781 | etot = -8.53011310434907 +372000 ekin = 1.18881512926452 | erot = 2.16808122069092 | epot = -11.8870094545668 | etot = -8.53011310461133 +373000 ekin = 1.22180472347423 | erot = 2.13193560462788 | epot = -11.8838534329442 | etot = -8.53011310484212 +374000 ekin = 1.25386446213246 | erot = 2.09696444550541 | epot = -11.8809420126508 | etot = -8.53011310501295 +375000 ekin = 1.28340735686141 | erot = 2.06212828827176 | epot = -11.8756487502356 | etot = -8.53011310510241 +376000 ekin = 1.30952081504778 | erot = 2.02696442652824 | epot = -11.866598346676 | etot = -8.53011310509994 +377000 ekin = 1.33202999726555 | erot = 1.99167753887332 | epot = -11.8538206411461 | etot = -8.53011310500719 +378000 ekin = 1.35148382625757 | erot = 1.95712256046493 | epot = -11.8387194915612 | etot = -8.53011310483868 +379000 ekin = 1.36906410242434 | erot = 1.92466782261904 | epot = -11.8238450296649 | etot = -8.53011310462152 +380000 ekin = 1.38611586817106 | erot = 1.89583861081519 | epot = -11.8120675838491 | etot = -8.53011310486282 +381000 ekin = 1.40217385032836 | erot = 1.87134526426269 | epot = -11.80363221932 | etot = -8.53011310472898 +382000 ekin = 1.41800173053803 | erot = 1.85196748545645 | epot = -11.8000823206153 | etot = -8.53011310462087 +383000 ekin = 1.43471626248222 | erot = 1.83825951701816 | epot = -11.8030888840481 | etot = -8.53011310454774 +384000 ekin = 1.45338249836618 | erot = 1.83037149004682 | epot = -11.8138670929151 | etot = -8.53011310450216 +385000 ekin = 1.4750013081334 | erot = 1.82815692745157 | epot = -11.8332713400492 | etot = -8.53011310446425 +386000 ekin = 1.50055250095182 | erot = 1.83139934862436 | epot = -11.8620649539881 | etot = -8.53011310441195 +387000 ekin = 1.53104646327023 | erot = 1.84005108459331 | epot = -11.9012106521991 | etot = -8.53011310433554 +388000 ekin = 1.56751609348646 | erot = 1.85434854378703 | epot = -11.9519777415238 | etot = -8.53011310425033 +389000 ekin = 1.61088446670257 | erot = 1.87469764896096 | epot = -12.0156952198659 | etot = -8.53011310420239 +390000 ekin = 1.66167288139561 | erot = 1.90128526221067 | epot = -12.0930712478719 | etot = -8.53011310426566 +391000 ekin = 1.71956364223701 | erot = 1.93346596746484 | epot = -12.1831427142236 | etot = -8.53011310452177 +392000 ekin = 1.78290672529534 | erot = 1.96909292130509 | epot = -12.282112751646 | etot = -8.53011310504553 +393000 ekin = 1.84827871011224 | erot = 2.00406071425975 | epot = -12.3824525302076 | etot = -8.53011310583559 +394000 ekin = 1.91039848955262 | erot = 2.03249756432822 | epot = -12.4730091606615 | etot = -8.53011310678065 +395000 ekin = 1.962650841212 | erot = 2.04794740083273 | epot = -12.5407113496889 | etot = -8.53011310764422 +396000 ekin = 1.99833003479199 | erot = 2.04548694358824 | epot = -12.5739300865163 | etot = -8.53011310813611 +397000 ekin = 2.01232505811841 | erot = 2.02401360401992 | epot = -12.5664517701974 | etot = -8.5301131080591 +398000 ekin = 2.0025230620709 | erot = 1.98743944257781 | epot = -12.5200756120825 | etot = -8.53011310743375 +399000 ekin = 1.97017185599611 | erot = 1.94392108511877 | epot = -12.4442060476074 | etot = -8.53011310649254 +400000 ekin = 1.91900875366194 | erot = 1.90345223754646 | epot = -12.3525740967518 | etot = -8.53011310554345 +401000 ekin = 1.85370867757018 | erot = 1.87511245492095 | epot = -12.2589342373083 | etot = -8.53011310481718 +402000 ekin = 1.77849786327956 | erot = 1.86519132439128 | epot = -12.1738022920757 | etot = -8.53011310440484 +403000 ekin = 1.69647765085025 | erot = 1.87662651194813 | epot = -12.103217267038 | etot = -8.5301131042396 +404000 ekin = 1.60979304525306 | erot = 1.90948179463073 | epot = -12.0493879441487 | etot = -8.5301131042649 +405000 ekin = 1.52031831979797 | erot = 1.96148591335689 | epot = -12.0119173375293 | etot = -8.53011310437441 +406000 ekin = 1.43052069773525 | erot = 2.02884810423451 | epot = -11.9894819063482 | etot = -8.53011310437844 +407000 ekin = 1.34451311630643 | erot = 2.1076266235887 | epot = -11.9822528435678 | etot = -8.53011310367264 +408000 ekin = 1.27105659597284 | erot = 2.1948612952805 | epot = -11.9960309945634 | etot = -8.5301131033101 +409000 ekin = 1.1388796616568 | erot = 2.29455518643573 | epot = -11.963547963097 | etot = -8.53011311500446 +410000 ekin = 1.06340398972402 | erot = 2.43839727640636 | epot = -12.0319143782863 | etot = -8.53011311215586 +411000 ekin = 1.12994363439476 | erot = 2.56530077013481 | epot = -12.2253575154631 | etot = -8.53011311093354 +412000 ekin = 1.18303314251998 | erot = 2.64796136756708 | epot = -12.3611076219161 | etot = -8.53011311182907 +413000 ekin = 1.26155297788784 | erot = 2.71721639006832 | epot = -12.5088824809625 | etot = -8.53011311300633 +414000 ekin = 1.35092349153842 | erot = 2.76712696986951 | epot = -12.6481635756166 | etot = -8.53011311420862 +415000 ekin = 1.43876511602559 | erot = 2.79254621486869 | epot = -12.7614244458802 | etot = -8.53011311498593 +416000 ekin = 1.51568555880285 | erot = 2.79087249527856 | epot = -12.8366711691918 | etot = -8.53011311511038 +417000 ekin = 1.57746272926947 | erot = 2.76317937782222 | epot = -12.8707552217649 | etot = -8.53011311467321 +418000 ekin = 1.62492964319063 | erot = 2.71407200335048 | epot = -12.8691147604566 | etot = -8.53011311391544 +419000 ekin = 1.66144511719922 | erot = 2.64948328985865 | epot = -12.8410415202781 | etot = -8.53011311322023 +420000 ekin = 1.69059185762129 | erot = 2.57483616462309 | epot = -12.7955411349031 | etot = -8.53011311265877 +421000 ekin = 1.7153783116834 | erot = 2.49448486929148 | epot = -12.7399762932537 | etot = -8.53011311227883 +422000 ekin = 1.73777830627883 | erot = 2.41134366235516 | epot = -12.6792350807003 | etot = -8.53011311206633 +423000 ekin = 1.7587504227613 | erot = 2.32696083577434 | epot = -12.6158243705169 | etot = -8.53011311198125 +424000 ekin = 1.77846413727057 | erot = 2.24181259775995 | epot = -12.5503898470075 | etot = -8.53011311197693 +425000 ekin = 1.79665710138905 | erot = 2.15579348528792 | epot = -12.482563698484 | etot = -8.53011311180703 +426000 ekin = 1.81317574251695 | erot = 2.0690861526638 | epot = -12.4123750070616 | etot = -8.53011311188084 +427000 ekin = 1.82711019089416 | erot = 1.98123134137793 | epot = -12.3384546441959 | etot = -8.53011311192384 +428000 ekin = 1.83751691854066 | erot = 1.89199984736615 | epot = -12.2596298778201 | etot = -8.53011311191326 +429000 ekin = 1.84368310694498 | erot = 1.8017721530282 | epot = -12.1755683718145 | etot = -8.53011311184129 +430000 ekin = 1.84519909789286 | erot = 1.71159843543995 | epot = -12.0869106450462 | etot = -8.53011311171339 +431000 ekin = 1.84198247291198 | erot = 1.62310758133244 | epot = -11.9952031657882 | etot = -8.53011311154377 +432000 ekin = 1.83426509469049 | erot = 1.53842285511833 | epot = -11.9028010611632 | etot = -8.53011311135434 +433000 ekin = 1.82255993368825 | erot = 1.46009341020954 | epot = -11.8127664550778 | etot = -8.53011311117997 +434000 ekin = 1.80751085818488 | erot = 1.39007773701991 | epot = -11.7277017062178 | etot = -8.53011311101305 +435000 ekin = 1.78989394281882 | erot = 1.32998390314058 | epot = -11.6499909568307 | etot = -8.53011311087133 +436000 ekin = 1.77056724604275 | erot = 1.28100064172295 | epot = -11.581680998535 | etot = -8.53011311076935 +437000 ekin = 1.75036829511875 | erot = 1.24377047064117 | epot = -11.5242518764766 | etot = -8.53011311071664 +438000 ekin = 1.73003454470636 | erot = 1.21832954508443 | epot = -11.4784772005177 | etot = -8.53011311072691 +439000 ekin = 1.71009916118602 | erot = 1.20407719866578 | epot = -11.4442894706321 | etot = -8.53011311078034 +440000 ekin = 1.69096600032215 | erot = 1.1997599713895 | epot = -11.4208390825825 | etot = -8.53011311087082 +441000 ekin = 1.67263636923596 | erot = 1.20336882729106 | epot = -11.4061183077354 | etot = -8.53011311120842 +442000 ekin = 1.65454003555309 | erot = 1.21209014500703 | epot = -11.396743291911 | etot = -8.53011311135084 +443000 ekin = 1.63689233561682 | erot = 1.22351444914061 | epot = -11.3905198962961 | etot = -8.53011311153863 +444000 ekin = 1.61963083194638 | erot = 1.23489712396808 | epot = -11.3846410676129 | etot = -8.53011311169845 +445000 ekin = 1.60286309976038 | erot = 1.24366705310744 | epot = -11.3766432646832 | etot = -8.53011311181542 +446000 ekin = 1.58694903183592 | erot = 1.24767642065206 | epot = -11.364738564367 | etot = -8.530113111879 +447000 ekin = 1.57243059658971 | erot = 1.24537195304266 | epot = -11.3479156615355 | etot = -8.53011311190312 +448000 ekin = 1.56000091268923 | erot = 1.23594098261579 | epot = -11.3260550071531 | etot = -8.53011311184805 +449000 ekin = 1.55055832679442 | erot = 1.21941073242742 | epot = -11.3000821709575 | etot = -8.53011311173565 +450000 ekin = 1.54505171747041 | erot = 1.19665850060475 | epot = -11.2718233296487 | etot = -8.53011311157355 +451000 ekin = 1.54440025802286 | erot = 1.16936613900785 | epot = -11.2438795084052 | etot = -8.53011311137454 +452000 ekin = 1.54941604020931 | erot = 1.13989972058501 | epot = -11.2194288719492 | etot = -8.5301131111549 +453000 ekin = 1.56073218733935 | erot = 1.11111895993793 | epot = -11.2019642583138 | etot = -8.53011311103654 +454000 ekin = 1.57840116511174 | erot = 1.08594835309889 | epot = -11.1944626290776 | etot = -8.53011311086696 +455000 ekin = 1.60199572695718 | erot = 1.067161005263 | epot = -11.1992698429505 | etot = -8.5301131107303 +456000 ekin = 1.63102931523779 | erot = 1.0573477720452 | epot = -11.2184901979352 | etot = -8.53011311065218 +457000 ekin = 1.66465491830386 | erot = 1.05859720823158 | epot = -11.2533652371723 | etot = -8.53011311063683 +458000 ekin = 1.70170935168118 | erot = 1.07231891092067 | epot = -11.3041413732889 | etot = -8.53011311068709 +459000 ekin = 1.74077940290741 | erot = 1.0991465378357 | epot = -11.370039051544 | etot = -8.53011311080086 +460000 ekin = 1.78028759701974 | erot = 1.13890397189591 | epot = -11.4493046798783 | etot = -8.53011311096265 +461000 ekin = 1.81860197243655 | erot = 1.190671028759 | epot = -11.5393861123564 | etot = -8.53011311116083 +462000 ekin = 1.85415391006496 | erot = 1.25289584357914 | epot = -11.6371628650249 | etot = -8.53011311138083 +463000 ekin = 1.88554792945735 | erot = 1.32350247179401 | epot = -11.7391635128605 | etot = -8.53011311160914 +464000 ekin = 1.91164681845957 | erot = 1.40002350523331 | epot = -11.8417834355271 | etot = -8.53011311183422 +465000 ekin = 1.93162421639016 | erot = 1.47973907160968 | epot = -11.941476400046 | etot = -8.53011311204611 +466000 ekin = 1.94498500127825 | erot = 1.55982523463663 | epot = -12.0349233481501 | etot = -8.53011311223519 +467000 ekin = 1.95156193454946 | erot = 1.63751691043975 | epot = -12.1191919573808 | etot = -8.53011311239157 +468000 ekin = 1.95150012932807 | erot = 1.71026532451013 | epot = -12.1918785663461 | etot = -8.53011311250794 +469000 ekin = 1.94523738407549 | erot = 1.77590641032492 | epot = -12.2512569069708 | etot = -8.53011311257044 +470000 ekin = 1.93348412613791 | erot = 1.83286583557274 | epot = -12.296463074288 | etot = -8.53011311257733 +471000 ekin = 1.91719298128153 | erot = 1.88021093656836 | epot = -12.3275170303833 | etot = -8.53011311253336 +472000 ekin = 1.89750254538035 | erot = 1.91763317251617 | epot = -12.3452488303456 | etot = -8.53011311244905 +473000 ekin = 1.87564239829209 | erot = 1.94536290421679 | epot = -12.3511184148537 | etot = -8.53011311234486 +474000 ekin = 1.85280042952451 | erot = 1.96399915053982 | epot = -12.3469126923062 | etot = -8.53011311224187 +475000 ekin = 1.82997212693037 | erot = 1.97434336844431 | epot = -12.334428607529 | etot = -8.53011311215432 +476000 ekin = 1.80782991664635 | erot = 1.97731520041903 | epot = -12.3152582291479 | etot = -8.53011311208248 +477000 ekin = 1.78665653477972 | erot = 1.97399991972465 | epot = -12.2907695665165 | etot = -8.53011311201214 +478000 ekin = 1.76636958091782 | erot = 1.96581401435826 | epot = -12.2622967071976 | etot = -8.53011311192151 +479000 ekin = 1.74662905135426 | erot = 1.95469632261111 | epot = -12.2314384857597 | etot = -8.5301131117943 +480000 ekin = 1.7269843787855 | erot = 1.94318876795314 | epot = -12.2002862583696 | etot = -8.53011311163097 +481000 ekin = 1.70700474377776 | erot = 1.93430214048104 | epot = -12.1714199957112 | etot = -8.53011311145243 +482000 ekin = 1.68635525357164 | erot = 1.93116021407784 | epot = -12.1476285789408 | etot = -8.53011311129136 +483000 ekin = 1.66481678021318 | erot = 1.9365211816136 | epot = -12.1314510730077 | etot = -8.53011311118095 +484000 ekin = 1.6422770599313 | erot = 1.95232513146263 | epot = -12.1247153025367 | etot = -8.53011311114272 +485000 ekin = 1.619015620803 | erot = 1.97931073969716 | epot = -12.1284394716114 | etot = -8.53011311111128 +486000 ekin = 1.59577228279478 | erot = 2.01691499833533 | epot = -12.1428003923546 | etot = -8.53011311122449 +487000 ekin = 1.57269760731357 | erot = 2.06349128122684 | epot = -12.16630200002 | etot = -8.53011311147963 +488000 ekin = 1.54979615320087 | erot = 2.11629853286408 | epot = -12.1962077977383 | etot = -8.53011311167333 +489000 ekin = 1.52793571892999 | erot = 2.17194986393337 | epot = -12.2299986947161 | etot = -8.5301131118527 +490000 ekin = 1.50872304469661 | erot = 2.22662776560131 | epot = -12.2654639222937 | etot = -8.53011311199583 +491000 ekin = 1.49451121745273 | erot = 2.27632252256859 | epot = -12.3009468521205 | etot = -8.53011311209918 +492000 ekin = 1.48823109410857 | erot = 2.31702824482369 | epot = -12.3353724511152 | etot = -8.53011311218297 +493000 ekin = 1.4951831820869 | erot = 2.34597345237573 | epot = -12.3712697461163 | etot = -8.53011311165363 +494000 ekin = 1.51845501165305 | erot = 2.36107283299099 | epot = -12.4096409568393 | etot = -8.53011311219529 +495000 ekin = 1.55341225536275 | erot = 2.35806327093511 | epot = -12.4415886369885 | etot = -8.5301131106906 +496000 ekin = 1.60682048121588 | erot = 2.33406723049124 | epot = -12.4710008246463 | etot = -8.5301131129392 +497000 ekin = 1.66595753311319 | erot = 2.29001283524094 | epot = -12.4860834812872 | etot = -8.5301131129331 +498000 ekin = 1.73079985975399 | erot = 2.22455469202947 | epot = -12.4854676647277 | etot = -8.53011311294429 +499000 ekin = 1.79938231062206 | erot = 2.13975923972116 | epot = -12.4692546631759 | etot = -8.53011311283265 +500000 ekin = 1.864590788894 | erot = 2.04085817003559 | epot = -12.4355620715547 | etot = -8.53011311262514 +501000 ekin = 1.92273434829387 | erot = 1.93494769032325 | epot = -12.3877951508618 | etot = -8.53011311224467 +502000 ekin = 1.97166638933671 | erot = 1.83018302875813 | epot = -12.3319625299061 | etot = -8.53011311181124 +503000 ekin = 2.01030983362468 | erot = 1.73409537514378 | epot = -12.274518320111 | etot = -8.53011311134249 +504000 ekin = 2.03852387655111 | erot = 1.65386645968326 | epot = -12.2225034471818 | etot = -8.53011311094747 +505000 ekin = 2.0567214388878 | erot = 1.59516954319063 | epot = -12.1820040927721 | etot = -8.53011311069366 +506000 ekin = 2.0654132236812 | erot = 1.56133329123323 | epot = -12.1568596255387 | etot = -8.53011311062431 +507000 ekin = 2.06489683745696 | erot = 1.5529868320159 | epot = -12.1479967802301 | etot = -8.53011311075727 +508000 ekin = 2.05510409506943 | erot = 1.56796083678471 | epot = -12.1531780429361 | etot = -8.53011311108195 +509000 ekin = 2.03562755334453 | erot = 1.60146413116227 | epot = -12.167204796061 | etot = -8.5301131115542 +510000 ekin = 2.00592908360857 | erot = 1.64659845424657 | epot = -12.1826406499481 | etot = -8.53011311209294 +511000 ekin = 1.96569680010841 | erot = 1.69527026509092 | epot = -12.1910801777868 | etot = -8.53011311258751 +512000 ekin = 1.91525552529987 | erot = 1.73945419950455 | epot = -12.1848228377285 | etot = -8.53011311292405 +513000 ekin = 1.85587746892691 | erot = 1.77257277561938 | epot = -12.1585633575704 | etot = -8.53011311302411 +514000 ekin = 1.78983987133691 | erot = 1.79060149181125 | epot = -12.110554476023 | etot = -8.53011311287486 +515000 ekin = 1.7201712959039 | erot = 1.79254120106384 | epot = -12.0428256094973 | etot = -8.53011311252956 +516000 ekin = 1.65040042949212 | erot = 1.7804348091573 | epot = -11.9609483505847 | etot = -8.53011311193526 +517000 ekin = 1.5840406801366 | erot = 1.75852731252202 | epot = -11.8726811041166 | etot = -8.53011311145803 +518000 ekin = 1.52414481736526 | erot = 1.73170053428619 | epot = -11.7859584626037 | etot = -8.53011311095221 +519000 ekin = 1.4736679692459 | erot = 1.70507688462286 | epot = -11.7088579644883 | etot = -8.5301131106195 +520000 ekin = 1.43365378179093 | erot = 1.68280907302155 | epot = -11.6465759651473 | etot = -8.53011311033478 +521000 ekin = 1.40489785043186 | erot = 1.66827026613465 | epot = -11.6032812266512 | etot = -8.53011311008469 +522000 ekin = 1.38811259815129 | erot = 1.66372628765001 | epot = -11.5819519960218 | etot = -8.53011311022052 +523000 ekin = 1.38336778489754 | erot = 1.66945534863506 | epot = -11.5829362436293 | etot = -8.53011311009666 +524000 ekin = 1.3913126502426 | erot = 1.68543796398208 | epot = -11.6068637243459 | etot = -8.53011311012124 +525000 ekin = 1.41205700478085 | erot = 1.71025646512686 | epot = -11.6524265802503 | etot = -8.53011311034254 +526000 ekin = 1.44455820367828 | erot = 1.74084872886512 | epot = -11.715520043306 | etot = -8.53011311076257 +527000 ekin = 1.48642955052526 | erot = 1.77280714510033 | epot = -11.7893498069451 | etot = -8.53011311131948 +528000 ekin = 1.53418163870598 | erot = 1.80110112524649 | epot = -11.8653958758489 | etot = -8.53011311189648 +529000 ekin = 1.58386362601508 | erot = 1.82112172078969 | epot = -11.9350984591607 | etot = -8.53011311235592 +530000 ekin = 1.63189696415197 | erot = 1.82978202391273 | epot = -11.9917921006499 | etot = -8.53011311258521 +531000 ekin = 1.67581590192871 | erot = 1.82633306141955 | epot = -12.0322620756572 | etot = -8.53011311230891 +532000 ekin = 1.71585538236368 | erot = 1.8152091032606 | epot = -12.0611775978011 | etot = -8.53011311217683 +533000 ekin = 1.75284097660429 | erot = 1.80146596915312 | epot = -12.0844200576796 | etot = -8.53011311192222 +534000 ekin = 1.78745390743137 | erot = 1.7886931599987 | epot = -12.1062601791015 | etot = -8.53011311167139 +535000 ekin = 1.82065038126921 | erot = 1.7802759175367 | epot = -12.1310394103311 | etot = -8.53011311152523 +536000 ekin = 1.85299611868502 | erot = 1.77858522849865 | epot = -12.1616944587272 | etot = -8.53011311154351 +537000 ekin = 1.88407496144919 | erot = 1.7842808712656 | epot = -12.1984689444174 | etot = -8.53011311170263 +538000 ekin = 1.91279454454315 | erot = 1.79686892930563 | epot = -12.2397765856348 | etot = -8.53011311178604 +539000 ekin = 1.93839394839843 | erot = 1.81622314391844 | epot = -12.284730204236 | etot = -8.53011311191909 +540000 ekin = 1.95998962534122 | erot = 1.84168603210851 | epot = -12.3317887694937 | etot = -8.53011311204393 +541000 ekin = 1.97685104517971 | erot = 1.8723442627802 | epot = -12.3793084201316 | etot = -8.53011311217171 +542000 ekin = 1.98798216003657 | erot = 1.90711972836194 | epot = -12.4252150005635 | etot = -8.53011311216495 +543000 ekin = 1.99396475053246 | erot = 1.94557694619036 | epot = -12.4696548087837 | etot = -8.53011311206087 +544000 ekin = 1.99659195335123 | erot = 1.98768793525312 | epot = -12.5143930004997 | etot = -8.53011311189537 +545000 ekin = 1.99841939299989 | erot = 2.03351546469238 | epot = -12.5620479694254 | etot = -8.53011311173315 +546000 ekin = 2.00223379009079 | erot = 2.08278239430349 | epot = -12.6151292960425 | etot = -8.53011311164824 +547000 ekin = 2.01043375036443 | erot = 2.13441666464114 | epot = -12.6749635267018 | etot = -8.53011311169627 +548000 ekin = 2.0245414253266 | erot = 2.18636947292862 | epot = -12.7410240101681 | etot = -8.5301131119129 +549000 ekin = 2.04472650265624 | erot = 2.23524716352582 | epot = -12.8100867784639 | etot = -8.53011311228183 +550000 ekin = 2.06971706084401 | erot = 2.27669143350054 | epot = -12.876521607101 | etot = -8.53011311275642 +551000 ekin = 2.09694987343936 | erot = 2.30602592213695 | epot = -12.9330889088384 | etot = -8.53011311326205 +552000 ekin = 2.1228812376554 | erot = 2.31896388909875 | epot = -12.9719582404603 | etot = -8.53011311370618 +553000 ekin = 2.14351313995611 | erot = 2.31240753793797 | epot = -12.9860337918876 | etot = -8.53011311399348 +554000 ekin = 2.15523965908159 | erot = 2.28547313898784 | epot = -12.9708259121345 | etot = -8.53011311406508 +555000 ekin = 2.15534485411163 | erot = 2.23961985935309 | epot = -12.9250778273638 | etot = -8.53011311389909 +556000 ekin = 2.14242415869529 | erot = 2.17853141058563 | epot = -12.8510686828054 | etot = -8.53011311352449 +557000 ekin = 2.11652525560679 | erot = 2.10755901122257 | epot = -12.75419737984 | etot = -8.5301131130106 +558000 ekin = 2.07899262360386 | erot = 2.03287016334017 | epot = -12.6419758993878 | etot = -8.53011311244374 +559000 ekin = 2.03209525707211 | erot = 1.96055588826955 | epot = -12.5227642572441 | etot = -8.53011311190243 +560000 ekin = 1.97856970493465 | erot = 1.89593544894508 | epot = -12.4046182653117 | etot = -8.53011311143199 +561000 ekin = 1.92120586059386 | erot = 1.84318662679696 | epot = -12.2945055984625 | etot = -8.53011311107173 +562000 ekin = 1.86248053378004 | erot = 1.80525111362544 | epot = -12.197844758219 | etot = -8.53011311081349 +563000 ekin = 1.80440566029618 | erot = 1.78397358726431 | epot = -12.1184923582089 | etot = -8.53011311064843 +564000 ekin = 1.74859757239829 | erot = 1.78025486278517 | epot = -12.0589655457327 | etot = -8.53011311054927 +565000 ekin = 1.69697420507052 | erot = 1.79398971152847 | epot = -12.0210770271823 | etot = -8.53011311058327 +566000 ekin = 1.64969612949923 | erot = 1.8240502634005 | epot = -12.0038595036696 | etot = -8.53011311076992 +567000 ekin = 1.60592346389383 | erot = 1.86815174766682 | epot = -12.0041883226195 | etot = -8.53011311105886 +568000 ekin = 1.56447342355498 | erot = 1.92295106518469 | epot = -12.0175376000187 | etot = -8.53011311127902 +569000 ekin = 1.5249189399064 | erot = 1.98481672432871 | epot = -12.0398487760184 | etot = -8.53011311178333 +570000 ekin = 1.48563885354576 | erot = 2.0478979596709 | epot = -12.0636499254993 | etot = -8.53011311228265 +571000 ekin = 1.44514780819736 | erot = 2.10567642130719 | epot = -12.0809373422362 | etot = -8.53011311273169 +572000 ekin = 1.40265340711092 | erot = 2.15189441844465 | epot = -12.0846609385903 | etot = -8.53011311303474 +573000 ekin = 1.35831475976892 | erot = 2.18135236040197 | epot = -12.0697802333399 | etot = -8.53011311316902 +574000 ekin = 1.31325665398436 | erot = 2.19054857027259 | epot = -12.0339183373723 | etot = -8.53011311311537 +575000 ekin = 1.26941751353119 | erot = 2.17808969341363 | epot = -11.9776203199862 | etot = -8.53011311304134 +576000 ekin = 1.22896606046371 | erot = 2.14379444928078 | epot = -11.9028736225264 | etot = -8.53011311278191 +577000 ekin = 1.1939318542458 | erot = 2.08947552578693 | epot = -11.8135204923656 | etot = -8.53011311233291 +578000 ekin = 1.16652110217761 | erot = 2.01971345754074 | epot = -11.7163476715532 | etot = -8.53011311183482 +579000 ekin = 1.1485590785822 | erot = 1.94028096237221 | epot = -11.6189531523097 | etot = -8.53011311135534 +580000 ekin = 1.14121418715078 | erot = 1.85735567591289 | epot = -11.5286829740217 | etot = -8.53011311095804 +581000 ekin = 1.14478819464287 | erot = 1.77673557403154 | epot = -11.4516368793669 | etot = -8.53011311069244 +582000 ekin = 1.15860725309894 | erot = 1.70317164276424 | epot = -11.3918920064496 | etot = -8.5301131105864 +583000 ekin = 1.18104542316549 | erot = 1.63989823948895 | epot = -11.3510567732975 | etot = -8.53011311064311 +584000 ekin = 1.20969611011658 | erot = 1.58840206182349 | epot = -11.3282112827813 | etot = -8.53011311084127 +585000 ekin = 1.24168069892109 | erot = 1.54843600705662 | epot = -11.3202298171165 | etot = -8.53011311113879 +586000 ekin = 1.27405468400613 | erot = 1.51825728966608 | epot = -11.3224250851521 | etot = -8.53011311147993 +587000 ekin = 1.30424737194037 | erot = 1.49504623590991 | epot = -11.3294067196548 | etot = -8.53011311180455 +588000 ekin = 1.33045790147737 | erot = 1.47543949669353 | epot = -11.3360105102291 | etot = -8.53011311205818 +589000 ekin = 1.35193228855807 | erot = 1.45609131903373 | epot = -11.338136719795 | etot = -8.53011311220317 +590000 ekin = 1.36906373532047 | erot = 1.43416814795119 | epot = -11.3333449954962 | etot = -8.53011311222451 +591000 ekin = 1.38329049900968 | erot = 1.40769463797985 | epot = -11.3210982491223 | etot = -8.53011311213273 +592000 ekin = 1.396805266251 | erot = 1.37570509646141 | epot = -11.3026234746724 | etot = -8.53011311195998 +593000 ekin = 1.41212834899936 | erot = 1.33820418779995 | epot = -11.2804456485499 | etot = -8.53011311175062 +594000 ekin = 1.43162615781701 | erot = 1.29598641795047 | epot = -11.2577256873175 | etot = -8.53011311155 +595000 ekin = 1.45706677221587 | erot = 1.25039113233439 | epot = -11.2375710159443 | etot = -8.53011311139409 +596000 ekin = 1.48935058064536 | erot = 1.20330184638127 | epot = -11.2227655382613 | etot = -8.53011311123466 +597000 ekin = 1.52837107420443 | erot = 1.15683058607257 | epot = -11.2153147714756 | etot = -8.53011311119857 +598000 ekin = 1.57294993725619 | erot = 1.11287817710978 | epot = -11.2159412255837 | etot = -8.53011311121776 +599000 ekin = 1.62105272043967 | erot = 1.07333264838314 | epot = -11.2244984800949 | etot = -8.53011311127213 +600000 ekin = 1.67007785978922 | erot = 1.04007259181364 | epot = -11.2402635629416 | etot = -8.53011311133876 +601000 ekin = 1.71718069772722 | erot = 1.0149775707719 | epot = -11.2622713798956 | etot = -8.53011311139647 +602000 ekin = 1.75956754279139 | erot = 0.99992837746411 | epot = -11.2896090316937 | etot = -8.53011311143815 +603000 ekin = 1.79477210700428 | erot = 0.996719273891467 | epot = -11.3216044923485 | etot = -8.53011311145271 +604000 ekin = 1.82082157915429 | erot = 1.00697983034891 | epot = -11.3579145210169 | etot = -8.5301131115137 +605000 ekin = 1.83582223390883 | erot = 1.03147611611613 | epot = -11.3974114615132 | etot = -8.53011311148824 +606000 ekin = 1.83871408516499 | erot = 1.07115549981242 | epot = -11.439982696236 | etot = -8.5301131112586 +607000 ekin = 1.83011347633852 | erot = 1.12647121092001 | epot = -11.4866977985863 | etot = -8.53011311132778 +608000 ekin = 1.81023941949276 | erot = 1.19707781562292 | epot = -11.537430346519 | etot = -8.53011311140329 +609000 ekin = 1.77867265022505 | erot = 1.28228554240803 | epot = -11.5910713041181 | etot = -8.53011311148498 +610000 ekin = 1.73547793526389 | erot = 1.38091511478385 | epot = -11.6465061616115 | etot = -8.53011311156377 +611000 ekin = 1.68128247270621 | erot = 1.49134780300283 | epot = -11.7027433873325 | etot = -8.53011311162347 +612000 ekin = 1.61741095621286 | erot = 1.61161456404272 | epot = -11.7591386319015 | etot = -8.53011311164596 +613000 ekin = 1.54603198035631 | erot = 1.73948721912843 | epot = -11.8156323111056 | etot = -8.53011311162087 +614000 ekin = 1.47024512206181 | erot = 1.8724902221456 | epot = -11.872848455891 | etot = -8.53011311168358 +615000 ekin = 1.39417329365892 | erot = 2.00621352659441 | epot = -11.9304999319609 | etot = -8.53011311170756 +616000 ekin = 1.32190082986828 | erot = 2.13583847738475 | epot = -11.9878524190112 | etot = -8.53011311175813 +617000 ekin = 1.25724259787289 | erot = 2.25683214183905 | epot = -12.0441878515868 | etot = -8.53011311187485 +618000 ekin = 1.20346368462638 | erot = 2.36421640891954 | epot = -12.0977932056336 | etot = -8.53011311208768 +619000 ekin = 1.1627837357725 | erot = 2.45267600797282 | epot = -12.1455728561386 | etot = -8.53011311239324 +620000 ekin = 1.13605929309554 | erot = 2.51695592468145 | epot = -12.183128330526 | etot = -8.53011311274904 +621000 ekin = 1.12273498782525 | erot = 2.55258324879902 | epot = -12.2054313496935 | etot = -8.53011311306925 +622000 ekin = 1.12111468632864 | erot = 2.55686207165221 | epot = -12.2080898712278 | etot = -8.53011311324693 +623000 ekin = 1.12887388451623 | erot = 2.5298951115885 | epot = -12.1888821092945 | etot = -8.53011311318977 +624000 ekin = 1.14366711340987 | erot = 2.47526890170239 | epot = -12.1490491279694 | etot = -8.53011311285711 +625000 ekin = 1.1636533326709 | erot = 2.40007033438096 | epot = -12.093836779329 | etot = -8.53011311227714 +626000 ekin = 1.18777968891899 | erot = 2.31409540899725 | epot = -12.0319882094711 | etot = -8.53011311155485 +627000 ekin = 1.21575247624791 | erot = 2.22841508882612 | epot = -11.9742806758914 | etot = -8.53011311081738 +628000 ekin = 1.2477770134495 | erot = 2.15375689268861 | epot = -11.931647016327 | etot = -8.53011311018884 +629000 ekin = 1.28416743272501 | erot = 2.09907855914796 | epot = -11.9133591016357 | etot = -8.53011310976274 +630000 ekin = 1.32495360490945 | erot = 2.07058701615122 | epot = -11.9256537306572 | etot = -8.53011310959653 +631000 ekin = 1.36955506517005 | erot = 2.07123416092344 | epot = -11.9709023358059 | etot = -8.53011310971242 +632000 ekin = 1.4166041198013 | erot = 2.10067869857442 | epot = -12.0473959281377 | etot = -8.530113109762 +633000 ekin = 1.46471660335347 | erot = 2.15728920672483 | epot = -12.1521189203209 | etot = -8.53011311024257 +634000 ekin = 1.51164233306884 | erot = 2.2367775584158 | epot = -12.2785330023773 | etot = -8.53011311089267 +635000 ekin = 1.55431486763314 | erot = 2.33246650107505 | epot = -12.4168944815982 | etot = -8.53011311289006 +636000 ekin = 1.58749795609154 | erot = 2.4328941500499 | epot = -12.5505052200478 | etot = -8.53011311390632 +637000 ekin = 1.60559044462006 | erot = 2.52510908161638 | epot = -12.6608126409127 | etot = -8.53011311467626 +638000 ekin = 1.60593314362082 | erot = 2.60108258773354 | epot = -12.7371288464172 | etot = -8.53011311506288 +639000 ekin = 1.58800768941235 | erot = 2.6561269465598 | epot = -12.7742477510085 | etot = -8.53011311503639 +640000 ekin = 1.55357432529951 | erot = 2.68914087075556 | epot = -12.7728283107735 | etot = -8.53011311471843 +641000 ekin = 1.50594258809282 | erot = 2.70186118673738 | epot = -12.7379168890354 | etot = -8.53011311420525 +642000 ekin = 1.4493146246673 | erot = 2.69765625484718 | epot = -12.6770839931786 | etot = -8.53011311366408 +643000 ekin = 1.38808387570727 | erot = 2.68019687245386 | epot = -12.5983938613618 | etot = -8.53011311320068 +644000 ekin = 1.32616709545583 | erot = 2.65251028989558 | epot = -12.5087904982175 | etot = -8.53011311286604 +645000 ekin = 1.26675082972023 | erot = 2.61647581101387 | epot = -12.4133397533956 | etot = -8.53011311266147 +646000 ekin = 1.21233854698878 | erot = 2.5727411282426 | epot = -12.3151927877818 | etot = -8.53011311255044 +647000 ekin = 1.16530705825035 | erot = 2.52174625415196 | epot = -12.2171664245199 | etot = -8.53011311211762 +648000 ekin = 1.12796239478171 | erot = 2.46431327603586 | epot = -12.1223887830015 | etot = -8.53011311218397 +649000 ekin = 1.10135546654711 | erot = 2.39865320680352 | epot = -12.0301217854869 | etot = -8.53011311213631 +650000 ekin = 1.08691260033598 | erot = 2.32393477718293 | epot = -11.9409604894932 | etot = -8.5301131119743 +651000 ekin = 1.08628079617365 | erot = 2.24073961889261 | epot = -11.8571335268201 | etot = -8.53011311175385 +652000 ekin = 1.10075131989762 | erot = 2.15085977534316 | epot = -11.7817242068004 | etot = -8.53011311155963 +653000 ekin = 1.13059734564037 | erot = 2.05677047635677 | epot = -11.717480933456 | etot = -8.53011311145884 +654000 ekin = 1.17466906493285 | erot = 1.96105944319222 | epot = -11.6658416195931 | etot = -8.53011311146804 +655000 ekin = 1.23047347719944 | erot = 1.86606271803509 | epot = -11.6266493067855 | etot = -8.53011311155101 +656000 ekin = 1.29470000776986 | erot = 1.77378178163835 | epot = -11.5985949010552 | etot = -8.53011311164695 +657000 ekin = 1.36393161429671 | erot = 1.68598333614943 | epot = -11.5800280621511 | etot = -8.53011311170499 +658000 ekin = 1.46427470172726 | erot = 1.5177215741261 | epot = -11.5121093881332 | etot = -8.53011311227979 +659000 ekin = 1.64802750935634 | erot = 1.39327336691684 | epot = -11.5714140170961 | etot = -8.53011314082295 +660000 ekin = 1.73185850255149 | erot = 1.32954115948652 | epot = -11.5915127822348 | etot = -8.53011312019675 +661000 ekin = 1.80627684678466 | erot = 1.27623279770698 | epot = -11.6126227646805 | etot = -8.53011312018888 +662000 ekin = 1.87475382730263 | erot = 1.23350073993935 | epot = -11.6383676874372 | etot = -8.53011312019518 +663000 ekin = 1.93633534014241 | erot = 1.2017144119124 | epot = -11.6681628722826 | etot = -8.53011312022775 +664000 ekin = 1.99014964299795 | erot = 1.18083533499367 | epot = -11.7010980982835 | etot = -8.53011312029191 +665000 ekin = 2.03529479419155 | erot = 1.17046521672532 | epot = -11.7358731313024 | etot = -8.53011312038551 +666000 ekin = 2.07079068065876 | erot = 1.16992318050786 | epot = -11.7708269816687 | etot = -8.53011312050209 +667000 ekin = 2.09559163007541 | erot = 1.1783355345629 | epot = -11.8040402852701 | etot = -8.53011312063184 +668000 ekin = 2.10864748670405 | erot = 1.19472204260561 | epot = -11.8334826500739 | etot = -8.53011312076428 +669000 ekin = 2.10899520332087 | erot = 1.21806343010287 | epot = -11.8571717543145 | etot = -8.53011312089073 +670000 ekin = 2.09586141353625 | erot = 1.24733872817599 | epot = -11.8733132627168 | etot = -8.5301131210046 +671000 ekin = 2.06876278708906 | erot = 1.28153124625808 | epot = -11.880407154448 | etot = -8.53011312110084 +672000 ekin = 2.0276059501653 | erot = 1.3196174560483 | epot = -11.8773365273852 | etot = -8.53011312117159 +673000 ekin = 1.97280574594745 | erot = 1.36056605412265 | epot = -11.8634849212729 | etot = -8.53011312120279 +674000 ekin = 1.90544539353419 | erot = 1.40337348376535 | epot = -11.8389319984731 | etot = -8.53011312117355 +675000 ekin = 1.82748035867474 | erot = 1.44714139190333 | epot = -11.8047348716393 | etot = -8.53011312106128 +676000 ekin = 1.74193854031676 | erot = 1.49116973847737 | epot = -11.7632213996459 | etot = -8.53011312085182 +677000 ekin = 1.65301515487123 | erot = 1.53501856941789 | epot = -11.7181468448415 | etot = -8.53011312055241 +678000 ekin = 1.56597364723133 | erot = 1.57850581645678 | epot = -11.6745925833905 | etot = -8.5301131197024 +679000 ekin = 1.48964066739432 | erot = 1.62216732403317 | epot = -11.6419211112285 | etot = -8.53011311980098 +680000 ekin = 1.4147411199256 | erot = 1.66316827970309 | epot = -11.6080225227317 | etot = -8.53011312310305 +681000 ekin = 1.3875618080588 | erot = 1.70006441988288 | epot = -11.6177393496906 | etot = -8.53011312174889 +682000 ekin = 1.41176839058291 | erot = 1.74149456084656 | epot = -11.6833760731068 | etot = -8.53011312167729 +683000 ekin = 1.43478590176895 | erot = 1.78362921085527 | epot = -11.7485282340794 | etot = -8.53011312145515 +684000 ekin = 1.47724360908045 | erot = 1.82441599451412 | epot = -11.8317727257719 | etot = -8.53011312217729 +685000 ekin = 1.53305607829824 | erot = 1.86370343685993 | epot = -11.926872637478 | etot = -8.53011312231985 +686000 ekin = 1.59999203694875 | erot = 1.9011732086841 | epot = -12.0312783681585 | etot = -8.53011312252567 +687000 ekin = 1.67585532676464 | erot = 1.93616514337617 | epot = -12.1421335928733 | etot = -8.53011312273246 +688000 ekin = 1.75824359228375 | erot = 1.96747116979292 | epot = -12.2558278850981 | etot = -8.53011312302143 +689000 ekin = 1.84428806108725 | erot = 1.99331990890081 | epot = -12.3677210933695 | etot = -8.53011312338147 +690000 ekin = 1.93038830486633 | erot = 2.01163201955911 | epot = -12.4721334481869 | etot = -8.53011312376144 +691000 ekin = 2.0124388123945 | erot = 2.02053622467935 | epot = -12.5630881611624 | etot = -8.53011312408858 +692000 ekin = 2.08628029306208 | erot = 2.01896054468879 | epot = -12.6353539620508 | etot = -8.53011312429993 +693000 ekin = 2.14819565615959 | erot = 2.00704872932862 | epot = -12.6853575098564 | etot = -8.53011312436814 +694000 ekin = 2.19527915053153 | erot = 1.98620471484385 | epot = -12.7115969896857 | etot = -8.5301131243103 +695000 ekin = 2.22558662018778 | erot = 1.95872876713241 | epot = -12.7144285114969 | etot = -8.53011312417675 +696000 ekin = 2.23807939045553 | erot = 1.92719459918016 | epot = -12.6953871136602 | etot = -8.53011312402447 +697000 ekin = 2.23245491258329 | erot = 1.89382427550433 | epot = -12.6563923119805 | etot = -8.5301131238929 +698000 ekin = 2.2089816604532 | erot = 1.8600944710324 | epot = -12.5991892552706 | etot = -8.53011312378496 +699000 ekin = 2.16842192914749 | erot = 1.82670876840315 | epot = -12.5252438212447 | etot = -8.53011312369402 +700000 ekin = 2.1120671807926 | erot = 1.79377149364922 | epot = -12.4359517980202 | etot = -8.53011312357841 +701000 ekin = 2.04183510229625 | erot = 1.76109647800035 | epot = -12.3330447037266 | etot = -8.53011312342996 +702000 ekin = 1.96030636909966 | erot = 1.72840134028024 | epot = -12.2188208326276 | etot = -8.5301131232477 +703000 ekin = 1.87071986577536 | erot = 1.6952969552183 | epot = -12.0961299440358 | etot = -8.53011312304212 +704000 ekin = 1.77689930889829 | erot = 1.66110577654282 | epot = -11.9681182082892 | etot = -8.53011312284807 +705000 ekin = 1.68305722563238 | erot = 1.62461573120443 | epot = -11.8377860795203 | etot = -8.53011312268345 +706000 ekin = 1.59370733728226 | erot = 1.58419230641528 | epot = -11.7080127662202 | etot = -8.5301131225227 +707000 ekin = 1.51408760176651 | erot = 1.53852435758473 | epot = -11.5827250817869 | etot = -8.53011312243563 +708000 ekin = 1.44811612149248 | erot = 1.48556130219114 | epot = -11.4637905459439 | etot = -8.53011312226029 +709000 ekin = 1.39918507089688 | erot = 1.42450216554722 | epot = -11.3538003584281 | etot = -8.53011312198401 +710000 ekin = 1.37013904497115 | erot = 1.35650265897742 | epot = -11.256754825589 | etot = -8.53011312164041 +711000 ekin = 1.36293784709674 | erot = 1.28452294872962 | epot = -11.1775739171295 | etot = -8.53011312130316 +712000 ekin = 1.37810571333588 | erot = 1.2127592676919 | epot = -11.1209781019676 | etot = -8.53011312093986 +713000 ekin = 1.41539111505309 | erot = 1.14625285129577 | epot = -11.0917570870448 | etot = -8.53011312069598 +714000 ekin = 1.47330237309178 | erot = 1.09011154670301 | epot = -11.0935270405112 | etot = -8.53011312071644 +715000 ekin = 1.54871417395516 | erot = 1.04700633006755 | epot = -11.1258336248975 | etot = -8.5301131208748 +716000 ekin = 1.63763638282486 | erot = 1.01816315231564 | epot = -11.1859126562753 | etot = -8.53011312113476 +717000 ekin = 1.73566547227376 | erot = 1.00365944746866 | epot = -11.2694380412044 | etot = -8.53011312146196 +718000 ekin = 1.83830978286523 | erot = 1.00261452541088 | epot = -11.3710374301057 | etot = -8.53011312182958 +719000 ekin = 1.94121801684452 | erot = 1.0133761809921 | epot = -11.4847073200566 | etot = -8.53011312221999 +720000 ekin = 2.04031989968954 | erot = 1.03367563292332 | epot = -11.604108655233 | etot = -8.53011312262012 +721000 ekin = 2.13191426653015 | erot = 1.06076519451637 | epot = -11.722792584063 | etot = -8.53011312301647 +722000 ekin = 2.21272563481609 | erot = 1.09108188128938 | epot = -11.8339206397532 | etot = -8.53011312364771 +723000 ekin = 2.2798049753879 | erot = 1.11988309830396 | epot = -11.929801197716 | etot = -8.53011312402416 +724000 ekin = 2.3307445888961 | erot = 1.14401404987743 | epot = -12.0048717630069 | etot = -8.5301131242334 +725000 ekin = 2.36404026188201 | erot = 1.16137515756009 | epot = -12.0555285437483 | etot = -8.53011312430622 +726000 ekin = 2.37921817082508 | erot = 1.17112079794218 | epot = -12.0804520929998 | etot = -8.53011312423249 +727000 ekin = 2.37683377543891 | erot = 1.17363131591717 | epot = -12.0805782153761 | etot = -8.53011312402005 +728000 ekin = 2.35838505906028 | erot = 1.17045679634781 | epot = -12.0589549791114 | etot = -8.53011312370335 +729000 ekin = 2.32610613432665 | erot = 1.16404528413303 | epot = -12.0202645417809 | etot = -8.53011312332125 +730000 ekin = 2.28270056428477 | erot = 1.15738479164984 | epot = -11.9701984788577 | etot = -8.53011312292305 +731000 ekin = 2.23120367719957 | erot = 1.15355872123693 | epot = -11.9148755209369 | etot = -8.53011312250044 +732000 ekin = 2.17470227950519 | erot = 1.15522777871328 | epot = -11.860043180425 | etot = -8.53011312220656 +733000 ekin = 2.11571523135208 | erot = 1.16431239937464 | epot = -11.8101407526929 | etot = -8.5301131219662 +734000 ekin = 2.05656428237398 | erot = 1.18217764585023 | epot = -11.7688550500147 | etot = -8.53011312179045 +735000 ekin = 1.99938712969537 | erot = 1.20940907181223 | epot = -11.738909323183 | etot = -8.5301131216754 +736000 ekin = 1.94615450236175 | erot = 1.24582378056569 | epot = -11.7220914045417 | etot = -8.53011312161425 +737000 ekin = 1.89868408610683 | erot = 1.29054728244519 | epot = -11.7193444901531 | etot = -8.53011312160107 +738000 ekin = 1.85863300402756 | erot = 1.34211072230266 | epot = -11.7308568479626 | etot = -8.53011312163242 +739000 ekin = 1.82745784099844 | erot = 1.39854613746744 | epot = -11.7561171001749 | etot = -8.53011312170898 +740000 ekin = 1.80633906933064 | erot = 1.45733644211004 | epot = -11.7937886333365 | etot = -8.53011312189581 +741000 ekin = 1.79607780005903 | erot = 1.51536575546117 | epot = -11.8415566775994 | etot = -8.53011312207919 +742000 ekin = 1.79696493224339 | erot = 1.56951628226599 | epot = -11.8965943368904 | etot = -8.53011312238097 +743000 ekin = 1.80846594326523 | erot = 1.61633044640747 | epot = -11.9549095123576 | etot = -8.53011312268487 +744000 ekin = 1.82931777590634 | erot = 1.6524932345571 | epot = -12.0119241334793 | etot = -8.53011312301591 +745000 ekin = 1.85761408803469 | erot = 1.67511504715363 | epot = -12.0628422585281 | etot = -8.53011312333981 +746000 ekin = 1.89090050882572 | erot = 1.68206656303043 | epot = -12.103080195468 | etot = -8.5301131236118 +747000 ekin = 1.9264040178908 | erot = 1.67240004235613 | epot = -12.1289171840346 | etot = -8.53011312378763 +748000 ekin = 1.9613314590417 | erot = 1.64668719348782 | epot = -12.1381317763653 | etot = -8.53011312383578 +749000 ekin = 1.99318478286464 | erot = 1.60714989959232 | epot = -12.1304478062039 | etot = -8.53011312374693 +750000 ekin = 2.02003557888993 | erot = 1.55750382541237 | epot = -12.1076525278393 | etot = -8.53011312353702 +751000 ekin = 2.04071538032199 | erot = 1.50252212966086 | epot = -12.0733506332239 | etot = -8.53011312324101 +752000 ekin = 2.05490285135359 | erot = 1.44741474333511 | epot = -12.0324307175925 | etot = -8.53011312290377 +753000 ekin = 2.06311311775271 | erot = 1.3971776121172 | epot = -11.9904038524337 | etot = -8.53011312256377 +754000 ekin = 2.06660147047687 | erot = 1.35603065035366 | epot = -11.9527452431008 | etot = -8.5301131222703 +755000 ekin = 2.06719659822953 | erot = 1.32693138054303 | epot = -11.9242411008154 | etot = -8.53011312204286 +756000 ekin = 2.06710369978537 | erot = 1.31139881402575 | epot = -11.9086156357105 | etot = -8.53011312189937 +757000 ekin = 2.06866724412146 | erot = 1.30946252818078 | epot = -11.9082428937971 | etot = -8.53011312149487 +758000 ekin = 2.07499396289555 | erot = 1.32035089933049 | epot = -11.925457983801 | etot = -8.53011312157492 +759000 ekin = 2.08841045512732 | erot = 1.34191093709598 | epot = -11.9604345139953 | etot = -8.53011312177199 +760000 ekin = 2.10963645106986 | erot = 1.37032699692581 | epot = -12.010076570064 | etot = -8.53011312206832 +761000 ekin = 2.13857799100674 | erot = 1.40109303383798 | epot = -12.0697841472741 | etot = -8.53011312242933 +762000 ekin = 2.17432662716976 | erot = 1.42956057103018 | epot = -12.1340003210081 | etot = -8.5301131228082 +763000 ekin = 2.21530334450661 | erot = 1.45159579146069 | epot = -12.1970122591061 | etot = -8.5301131231388 +764000 ekin = 2.25988007752543 | erot = 1.46444731772858 | epot = -12.254440517812 | etot = -8.53011312255798 +765000 ekin = 2.30943589560879 | erot = 1.46853530581777 | epot = -12.3080843240095 | etot = -8.53011312258293 +766000 ekin = 2.3633228118817 | erot = 1.46534946814755 | epot = -12.3587854025141 | etot = -8.53011312248485 +767000 ekin = 2.42035196936083 | erot = 1.45783003510621 | epot = -12.4082951267659 | etot = -8.53011312229886 +768000 ekin = 2.47581566549893 | erot = 1.44854904097506 | epot = -12.4544778289231 | etot = -8.5301131224491 +769000 ekin = 2.52363299147821 | erot = 1.44004118154502 | epot = -12.4937872952733 | etot = -8.53011312225009 +770000 ekin = 2.5627053313779 | erot = 1.43704014073028 | epot = -12.5298585942135 | etot = -8.53011312210536 +771000 ekin = 2.59209730118586 | erot = 1.44343459838975 | epot = -12.5656450216748 | etot = -8.53011312209923 +772000 ekin = 2.61072906205615 | erot = 1.46130008819838 | epot = -12.6021422725622 | etot = -8.5301131223077 +773000 ekin = 2.61709469192326 | erot = 1.49008956150967 | epot = -12.6372973762101 | etot = -8.53011312277716 +774000 ekin = 2.60909645670254 | erot = 1.5261853113325 | epot = -12.6653948915257 | etot = -8.53011312349066 +775000 ekin = 2.584180757009 | erot = 1.56310881845028 | epot = -12.6774026997703 | etot = -8.53011312431102 +776000 ekin = 2.54009174823966 | erot = 1.59267184116151 | epot = -12.6628767144439 | etot = -8.53011312504277 +777000 ekin = 2.47580451030283 | erot = 1.60710708457714 | epot = -12.6130247202665 | etot = -8.53011312538657 +778000 ekin = 2.39287500137842 | erot = 1.60165568861311 | epot = -12.5246438151158 | etot = -8.53011312512425 +779000 ekin = 2.29635110868226 | erot = 1.5765511430474 | epot = -12.4030153759893 | etot = -8.53011312425959 +780000 ekin = 2.19432865474743 | erot = 1.53718068401753 | epot = -12.2616224618442 | etot = -8.53011312307929 +781000 ekin = 2.09599445125154 | erot = 1.49202506834476 | epot = -12.1181326416448 | etot = -8.53011312204848 +782000 ekin = 2.01067959043123 | erot = 1.44954049911078 | epot = -11.9903332111645 | etot = -8.53011312162245 +783000 ekin = 1.94134953217387 | erot = 1.41422212236663 | epot = -11.8856847763031 | etot = -8.53011312176256 +784000 ekin = 1.88557673989061 | erot = 1.38612068272764 | epot = -11.8018105449286 | etot = -8.53011312231031 +785000 ekin = 1.83821251587275 | erot = 1.36190678413453 | epot = -11.7302324229957 | etot = -8.53011312298836 +786000 ekin = 1.79361791902195 | erot = 1.3366529467747 | epot = -11.6603839893359 | etot = -8.53011312353925 +787000 ekin = 1.74765651996289 | erot = 1.30572681394152 | epot = -11.5834964576949 | etot = -8.53011312379047 +788000 ekin = 1.69893980452203 | erot = 1.26627175388825 | epot = -11.4953246820696 | etot = -8.53011312365928 +789000 ekin = 1.64926102869428 | erot = 1.21811104683314 | epot = -11.3974851987599 | etot = -8.53011312323247 +790000 ekin = 1.60278391126891 | erot = 1.16409864375872 | epot = -11.2969956774418 | etot = -8.53011312241422 +791000 ekin = 1.56615980925356 | erot = 1.10959117743484 | epot = -11.20586410814 | etot = -8.5301131214516 +792000 ekin = 1.54703734323363 | erot = 1.0614254777043 | epot = -11.1385759414963 | etot = -8.53011312055839 +793000 ekin = 1.55198521111592 | erot = 1.02650367068198 | epot = -11.1086020017441 | etot = -8.5301131199462 +794000 ekin = 1.58477896413844 | erot = 1.01030347984465 | epot = -11.1251955637415 | etot = -8.53011311975843 +795000 ekin = 1.64530503793388 | erot = 1.01579950553846 | epot = -11.1912176634959 | etot = -8.53011312002353 +796000 ekin = 1.72945610306576 | erot = 1.04308507627236 | epot = -11.3026542999965 | etot = -8.5301131206584 +797000 ekin = 1.8300109951507 | erot = 1.08968689110058 | epot = -11.4498110077628 | etot = -8.53011312151148 +798000 ekin = 1.93812374531718 | erot = 1.15131252106377 | epot = -11.6195493888024 | etot = -8.53011312242143 +799000 ekin = 2.04497054169758 | erot = 1.22278827270361 | epot = -11.797871937632 | etot = -8.53011312323085 +800000 ekin = 2.14336798475252 | erot = 1.29926771176965 | epot = -11.9727488204909 | etot = -8.5301131239687 +801000 ekin = 2.22727301807979 | erot = 1.37533047828101 | epot = -12.1327166209271 | etot = -8.5301131245663 +802000 ekin = 2.29233025372697 | erot = 1.44569167637999 | epot = -12.2681350551068 | etot = -8.53011312499983 +803000 ekin = 2.33601370068831 | erot = 1.50574813525576 | epot = -12.371874961204 | etot = -8.53011312525998 +804000 ekin = 2.35746789191767 | erot = 1.55190067908611 | epot = -12.4394816963551 | etot = -8.53011312535132 +805000 ekin = 2.35725821080623 | erot = 1.58176758445941 | epot = -12.4691389205536 | etot = -8.53011312528795 +806000 ekin = 2.33708958180946 | erot = 1.59429980420671 | epot = -12.4615025111012 | etot = -8.53011312508503 +807000 ekin = 2.29933748330018 | erot = 1.58976408842282 | epot = -12.4192146966084 | etot = -8.53011312488541 +808000 ekin = 2.24664197363816 | erot = 1.56989950315781 | epot = -12.3466546012147 | etot = -8.53011312441874 +809000 ekin = 2.18253497981478 | erot = 1.53842514359824 | epot = -12.2510732472497 | etot = -8.53011312383664 +810000 ekin = 2.11065804207247 | erot = 1.50058136871252 | epot = -12.1413525344396 | etot = -8.53011312365459 +811000 ekin = 2.03314489472902 | erot = 1.46124027743061 | epot = -12.0244982952586 | etot = -8.53011312309894 +812000 ekin = 1.95235452668751 | erot = 1.42640454805233 | epot = -11.9088721973062 | etot = -8.53011312256636 +813000 ekin = 1.87042476526723 | erot = 1.40255580939367 | epot = -11.8030936967812 | etot = -8.53011312212027 +814000 ekin = 1.78881788399355 | erot = 1.39558114785454 | epot = -11.7145121536541 | etot = -8.53011312180602 +815000 ekin = 1.70830262134635 | erot = 1.4100640930887 | epot = -11.6484798360723 | etot = -8.53011312163725 +816000 ekin = 1.62913132400324 | erot = 1.44882680731072 | epot = -11.6080712529127 | etot = -8.53011312159876 +817000 ekin = 1.55135581922497 | erot = 1.51275412297016 | epot = -11.5942230638573 | etot = -8.5301131216622 +818000 ekin = 1.47515646825142 | erot = 1.6008108113956 | epot = -11.6060804014516 | etot = -8.53011312180456 +819000 ekin = 1.40105599041545 | erot = 1.71014259914793 | epot = -11.6413117115776 | etot = -8.53011312201426 +820000 ekin = 1.32995993550557 | erot = 1.83623765526334 | epot = -11.6963107130513 | etot = -8.53011312228234 +821000 ekin = 1.2630652535206 | erot = 1.97322574610967 | epot = -11.7664041222185 | etot = -8.53011312258819 +822000 ekin = 1.20173310116966 | erot = 2.11438661283038 | epot = -11.8462328368969 | etot = -8.53011312289682 +823000 ekin = 1.14740078104478 | erot = 2.25282523514708 | epot = -11.9303391393603 | etot = -8.53011312316844 +824000 ekin = 1.10154739191426 | erot = 2.38216838202414 | epot = -12.0138288973085 | etot = -8.53011312337014 +825000 ekin = 1.06568617705835 | erot = 2.49713206510535 | epot = -12.092931365647 | etot = -8.53011312348325 +826000 ekin = 1.04135225336083 | erot = 2.59387442829393 | epot = -12.1653398051589 | etot = -8.53011312350415 +827000 ekin = 1.03006907531184 | erot = 2.67011598054695 | epot = -12.2302981793023 | etot = -8.53011312344346 +828000 ekin = 1.03328978433061 | erot = 2.7250538960879 | epot = -12.2884568037396 | etot = -8.5301131233211 +829000 ekin = 1.05231294058107 | erot = 2.75912544459229 | epot = -12.341551508337 | etot = -8.53011312316364 +830000 ekin = 1.08816877277396 | erot = 2.7736892067486 | epot = -12.3919711025229 | etot = -8.53011312300031 +831000 ekin = 1.14147021990776 | erot = 2.77068822986241 | epot = -12.4422715726318 | etot = -8.53011312286164 +832000 ekin = 1.21222920791932 | erot = 2.75233425305209 | epot = -12.4946765837488 | etot = -8.53011312277737 +833000 ekin = 1.29965444895282 | erot = 2.72082561150348 | epot = -12.5505931832315 | etot = -8.53011312277522 +834000 ekin = 1.40196412283888 | erot = 2.67809188939794 | epot = -12.6101691351166 | etot = -8.53011312287981 +835000 ekin = 1.51625524422594 | erot = 2.62555987056327 | epot = -12.6719282378969 | etot = -8.53011312310766 +836000 ekin = 1.63847039448776 | erot = 2.56396340705378 | epot = -12.7325469250018 | etot = -8.53011312346027 +837000 ekin = 1.76350003262958 | erot = 2.49326751324379 | epot = -12.7868806697862 | etot = -8.53011312391279 +838000 ekin = 1.88545581844262 | erot = 2.4128270613012 | epot = -12.8283960041408 | etot = -8.53011312439698 +839000 ekin = 1.99811239255192 | erot = 2.32192717669508 | epot = -12.8501526940733 | etot = -8.53011312482625 +840000 ekin = 2.09569613384735 | erot = 2.22044440704456 | epot = -12.8462536659563 | etot = -8.53011312506442 +841000 ekin = 2.173725264614 | erot = 2.10989077512463 | epot = -12.8137291647372 | etot = -8.53011312499862 +842000 ekin = 2.22978701493361 | erot = 1.99424893646548 | epot = -12.7541490759721 | etot = -8.53011312457298 +843000 ekin = 2.26403143583444 | erot = 1.88022583103963 | epot = -12.6743703906942 | etot = -8.53011312382014 +844000 ekin = 2.27916623055503 | erot = 1.77673401947053 | epot = -12.5860133728853 | etot = -8.53011312285977 +845000 ekin = 2.27988872469615 | erot = 1.69367250745041 | epot = -12.5036743540158 | etot = -8.53011312186927 +846000 ekin = 2.27183600933847 | erot = 1.64035007879627 | epot = -12.4422992091798 | etot = -8.5301131210451 +847000 ekin = 2.26027572823778 | erot = 1.62396723409051 | epot = -12.4143560828578 | etot = -8.53011312052946 +848000 ekin = 2.24926761309835 | erot = 1.64823314900325 | epot = -12.4276138825195 | etot = -8.53011312041792 +849000 ekin = 2.24093049969823 | erot = 1.71271918694617 | epot = -12.4837628073727 | etot = -8.5301131207283 +850000 ekin = 2.2352863097863 | erot = 1.81271493778336 | epot = -12.5781143689823 | etot = -8.53011312141266 +851000 ekin = 2.23059418786245 | erot = 1.9395861038207 | epot = -12.7002934140546 | etot = -8.53011312237144 +852000 ekin = 2.22400796085368 | erot = 2.08159933079985 | epot = -12.8357204150204 | etot = -8.53011312336684 +853000 ekin = 2.21277994501012 | erot = 2.22526716127566 | epot = -12.9681602307897 | etot = -8.53011312450391 +854000 ekin = 2.19416370963483 | erot = 2.35673636871339 | epot = -13.0810132037864 | etot = -8.53011312543816 +855000 ekin = 2.16598116515685 | erot = 2.46372761523239 | epot = -13.1598219064261 | etot = -8.53011312603689 +856000 ekin = 2.12753272379751 | erot = 2.53738513629609 | epot = -13.1950309863236 | etot = -8.53011312623 +857000 ekin = 2.07957021479449 | erot = 2.57336411908054 | epot = -13.1830474599009 | etot = -8.53011312602585 +858000 ekin = 2.02398845902938 | erot = 2.57205351918814 | epot = -13.1261551037142 | etot = -8.53011312549671 +859000 ekin = 1.96347606559006 | erot = 2.53830132905375 | epot = -13.0318905194401 | etot = -8.5301131247963 +860000 ekin = 1.90079123526298 | erot = 2.47952673179557 | epot = -12.9104310911536 | etot = -8.53011312409506 +861000 ekin = 1.83808336624989 | erot = 2.40350575732642 | epot = -12.7717022470392 | etot = -8.53011312346292 +862000 ekin = 1.77692269648157 | erot = 2.31773605216886 | epot = -12.6247718716174 | etot = -8.53011312296695 +863000 ekin = 1.71824491583397 | erot = 2.22850238050143 | epot = -12.476860418958 | etot = -8.53011312262258 +864000 ekin = 1.66247784195313 | erot = 2.1404774839969 | epot = -12.3330684483573 | etot = -8.53011312240726 +865000 ekin = 1.60977147001079 | erot = 2.05677487410831 | epot = -12.1966594663994 | etot = -8.53011312228031 +866000 ekin = 1.56023542790143 | erot = 1.97927297432476 | epot = -12.0696215244265 | etot = -8.53011312220029 +867000 ekin = 1.51411625156317 | erot = 1.90904243447512 | epot = -11.9532718081708 | etot = -8.5301131221325 +868000 ekin = 1.47188909914546 | erot = 1.84677021419571 | epot = -11.8487724353921 | etot = -8.5301131220509 +869000 ekin = 1.43450342552722 | erot = 1.79302433226931 | epot = -11.7576408797363 | etot = -8.53011312193975 +870000 ekin = 1.40309125561533 | erot = 1.74850970129618 | epot = -11.681714078727 | etot = -8.53011312181552 +871000 ekin = 1.37958721285951 | erot = 1.7144026390927 | epot = -11.6241029735179 | etot = -8.53011312156574 +872000 ekin = 1.36659086817592 | erot = 1.6914610233121 | epot = -11.5881650131805 | etot = -8.53011312169251 +873000 ekin = 1.36373253535392 | erot = 1.68047336442592 | epot = -11.5743190214342 | etot = -8.53011312165436 +874000 ekin = 1.37056306919445 | erot = 1.68272728104334 | epot = -11.5834034718922 | etot = -8.53011312165442 +875000 ekin = 1.38641922307153 | erot = 1.69919412007513 | epot = -11.6157264648621 | etot = -8.53011312171546 +876000 ekin = 1.41041928728016 | erot = 1.7300272312922 | epot = -11.6705596404538 | etot = -8.53011312188148 +877000 ekin = 1.44135762460335 | erot = 1.77412255951791 | epot = -11.7455933062268 | etot = -8.53011312210553 +878000 ekin = 1.47769632420485 | erot = 1.8298968923088 | epot = -11.8377063388812 | etot = -8.53011312236755 +879000 ekin = 1.51786971942077 | erot = 1.89513519879109 | epot = -11.9431180408563 | etot = -8.53011312264443 +880000 ekin = 1.56043024315676 | erot = 1.96714021036355 | epot = -12.057683576443 | etot = -8.53011312292266 +881000 ekin = 1.60413749602127 | erot = 2.04284304203179 | epot = -12.1770936612538 | etot = -8.53011312320076 +882000 ekin = 1.64798530770388 | erot = 2.11880523092398 | epot = -12.2969036621429 | etot = -8.53011312351505 +883000 ekin = 1.69122698489641 | erot = 2.1909880115382 | epot = -12.4123281202516 | etot = -8.53011312381701 +884000 ekin = 1.73324713427492 | erot = 2.2551355567814 | epot = -12.5184958151774 | etot = -8.53011312412103 +885000 ekin = 1.77353313460965 | erot = 2.30696174261745 | epot = -12.6106080016274 | etot = -8.53011312440027 +886000 ekin = 1.81168812336169 | erot = 2.34253084478391 | epot = -12.6843320927583 | etot = -8.53011312461273 +887000 ekin = 1.84747843479067 | erot = 2.35884841145035 | epot = -12.7364399709521 | etot = -8.53011312471107 +888000 ekin = 1.88090055110488 | erot = 2.35429714150869 | epot = -12.7653108178208 | etot = -8.5301131252072 +889000 ekin = 1.91199067531012 | erot = 2.32652877034522 | epot = -12.7686325706498 | etot = -8.53011312499449 +890000 ekin = 1.94125303802836 | erot = 2.27732909890954 | epot = -12.7486952615258 | etot = -8.53011312458792 +891000 ekin = 1.96982663210601 | erot = 2.21178980993948 | epot = -12.7117295661116 | etot = -8.53011312406609 +892000 ekin = 1.99917310251531 | erot = 2.13642241817651 | epot = -12.6657086442298 | etot = -8.53011312353799 +893000 ekin = 2.03065310422525 | erot = 2.05798315744505 | epot = -12.6187493847851 | etot = -8.53011312311476 +894000 ekin = 2.06504907980253 | erot = 1.98231723802983 | epot = -12.5774794407153 | etot = -8.53011312288296 +895000 ekin = 2.10217018399877 | erot = 1.91347939812078 | epot = -12.5457627050049 | etot = -8.5301131228854 +896000 ekin = 2.14066929411878 | erot = 1.85328312217968 | epot = -12.5240655392598 | etot = -8.53011312296133 +897000 ekin = 2.17888182063151 | erot = 1.80140384590578 | epot = -12.5103987898324 | etot = -8.5301131232951 +898000 ekin = 2.21472564829072 | erot = 1.7559491048214 | epot = -12.500787876807 | etot = -8.53011312369491 +899000 ekin = 2.24569847688266 | erot = 1.71401610888441 | epot = -12.4898277098273 | etot = -8.53011312406028 +900000 ekin = 2.26993925540951 | erot = 1.67248576849309 | epot = -12.4725381482042 | etot = -8.53011312430161 +901000 ekin = 2.28606210288977 | erot = 1.62859738727612 | epot = -12.4447726153278 | etot = -8.53011312516187 +902000 ekin = 2.29042230833931 | erot = 1.57932532021181 | epot = -12.3998607538154 | etot = -8.53011312526431 +903000 ekin = 2.28273813411885 | erot = 1.52313711842009 | epot = -12.3359883777437 | etot = -8.53011312520473 +904000 ekin = 2.26413659223255 | erot = 1.45995102712811 | epot = -12.2542007443878 | etot = -8.53011312502713 +905000 ekin = 2.23616199952034 | erot = 1.39088148159727 | epot = -12.1571566059059 | etot = -8.5301131247883 +906000 ekin = 2.20025203975427 | erot = 1.31795883314273 | epot = -12.048323997428 | etot = -8.53011312453098 +907000 ekin = 2.15741247687551 | erot = 1.24385993298354 | epot = -11.9313855341255 | etot = -8.53011312426642 +908000 ekin = 2.10821372460307 | erot = 1.17175804307284 | epot = -11.8100848916 | etot = -8.5301131239241 +909000 ekin = 2.05339597656793 | erot = 1.10523613714342 | epot = -11.6887452373131 | etot = -8.53011312360174 +910000 ekin = 1.99437388636401 | erot = 1.04840591871054 | epot = -11.5728929278626 | etot = -8.53011312278807 +911000 ekin = 1.93472408691892 | erot = 1.00596121878728 | epot = -11.4707984281407 | etot = -8.53011312243452 +912000 ekin = 1.87571848812107 | erot = 0.981792282309055 | epot = -11.3876238925452 | etot = -8.53011312211502 +913000 ekin = 1.81824273787103 | erot = 0.979441553337294 | epot = -11.3277974130193 | etot = -8.53011312181098 +914000 ekin = 1.76344481711065 | erot = 1.00191943331552 | epot = -11.2954773719745 | etot = -8.53011312154833 +915000 ekin = 1.71265768818243 | erot = 1.05137542114792 | epot = -11.2941462307294 | etot = -8.53011312139905 +916000 ekin = 1.66711519083679 | erot = 1.12858220206574 | epot = -11.325810514255 | etot = -8.53011312135242 +917000 ekin = 1.62763655706833 | erot = 1.23302216367853 | epot = -11.3907718421935 | etot = -8.53011312144669 +918000 ekin = 1.59455865391094 | erot = 1.36258552110633 | epot = -11.4872572967196 | etot = -8.53011312170233 +919000 ekin = 1.56762589342604 | erot = 1.51336619454063 | epot = -11.6111052100989 | etot = -8.5301131221322 +920000 ekin = 1.54593157446753 | erot = 1.67955640234537 | epot = -11.7556010995449 | etot = -8.53011312273205 +921000 ekin = 1.52794851749444 | erot = 1.85350715091608 | epot = -11.9115687918801 | etot = -8.5301131234696 +922000 ekin = 1.51169520999303 | erot = 2.02606206724868 | epot = -12.0678704015167 | etot = -8.53011312427499 +923000 ekin = 1.49507384236035 | erot = 2.18724898578918 | epot = -12.2124359531917 | etot = -8.53011312504216 +924000 ekin = 1.47635971364226 | erot = 2.3273137721656 | epot = -12.3337866114592 | etot = -8.53011312565137 +925000 ekin = 1.4547156001897 | erot = 2.43791688064256 | epot = -12.4227456068396 | etot = -8.53011312600731 +926000 ekin = 1.43051136692512 | erot = 2.51317740628974 | epot = -12.4738018992913 | etot = -8.53011312607646 +927000 ekin = 1.40525402738398 | erot = 2.55026841197154 | epot = -12.4856355652497 | etot = -8.53011312589415 +928000 ekin = 1.38111941159435 | erot = 2.54946754680809 | epot = -12.4607000839378 | etot = -8.53011312553534 +929000 ekin = 1.35992585274761 | erot = 2.51283593003105 | epot = -12.4028749084815 | etot = -8.53011312570288 +930000 ekin = 1.34158304400649 | erot = 2.44241099542427 | epot = -12.3141071645153 | etot = -8.53011312508453 +931000 ekin = 1.32656952526936 | erot = 2.34647203264279 | epot = -12.203154682278 | etot = -8.53011312436587 +932000 ekin = 1.31543664436151 | erot = 2.23535488457966 | epot = -12.0809046525596 | etot = -8.5301131236184 +933000 ekin = 1.30881286163248 | erot = 2.11983848396202 | epot = -11.9587644685058 | etot = -8.53011312291131 +934000 ekin = 1.30745813480763 | erot = 2.01001812951955 | epot = -11.8475893866352 | etot = -8.53011312230804 +935000 ekin = 1.31220098075424 | erot = 1.91444621589099 | epot = -11.7567603184798 | etot = -8.53011312183458 +936000 ekin = 1.32391210171335 | erot = 1.83958727479365 | epot = -11.6936124980305 | etot = -8.53011312152353 +937000 ekin = 1.34332477770633 | erot = 1.7895743674847 | epot = -11.6630122665762 | etot = -8.53011312138513 +938000 ekin = 1.37084792782356 | erot = 1.76617827876127 | epot = -11.6671393280075 | etot = -8.53011312142264 +939000 ekin = 1.40642931157091 | erot = 1.76890798112712 | epot = -11.7054504143154 | etot = -8.53011312161738 +940000 ekin = 1.44952186396718 | erot = 1.79522267831072 | epot = -11.7748576642556 | etot = -8.53011312197768 +941000 ekin = 1.49902948238017 | erot = 1.84063576442742 | epot = -11.8697783692894 | etot = -8.53011312248181 +942000 ekin = 1.55333690860234 | erot = 1.89898447954219 | epot = -11.9824345112389 | etot = -8.53011312309434 +943000 ekin = 1.61046155753537 | erot = 1.96285592643975 | epot = -12.1034306077316 | etot = -8.53011312375651 +944000 ekin = 1.66830779525176 | erot = 2.02424654684136 | epot = -12.2226674664823 | etot = -8.53011312438917 +945000 ekin = 1.72497649039889 | erot = 2.07544351227897 | epot = -12.3305331275858 | etot = -8.53011312490793 +946000 ekin = 1.77904739726597 | erot = 2.10999554442641 | epot = -12.4191560669373 | etot = -8.53011312524495 +947000 ekin = 1.82974878182985 | erot = 2.12355253245418 | epot = -12.4834144396516 | etot = -8.53011312536752 +948000 ekin = 1.87696379694816 | erot = 2.11435368831943 | epot = -12.5214306114532 | etot = -8.53011312618566 +949000 ekin = 1.91868968740517 | erot = 2.08113041336664 | epot = -12.52993322687 | etot = -8.53011312609818 +950000 ekin = 1.95250041362345 | erot = 2.02444704716244 | epot = -12.5070605866549 | etot = -8.53011312586905 +951000 ekin = 1.9778637786337 | erot = 1.94836556911643 | epot = -12.4563424732917 | etot = -8.53011312554161 +952000 ekin = 1.99440322907185 | erot = 1.85836147890427 | epot = -12.38287783313 | etot = -8.53011312515385 +953000 ekin = 2.00183985527172 | erot = 1.76077654418835 | epot = -12.2927295242009 | etot = -8.5301131247408 +954000 ekin = 1.99994520548227 | erot = 1.66230521851151 | epot = -12.1923635483307 | etot = -8.53011312433688 +955000 ekin = 1.98848781980585 | erot = 1.56949886934363 | epot = -12.0880998131247 | etot = -8.53011312397522 +956000 ekin = 1.96719248393008 | erot = 1.4883006602956 | epot = -11.9856062679043 | etot = -8.53011312367857 +957000 ekin = 1.93576585486353 | erot = 1.42368152907481 | epot = -11.8895605073869 | etot = -8.53011312344858 +958000 ekin = 1.89410745231055 | erot = 1.37950780378272 | epot = -11.8037283791194 | etot = -8.53011312302612 +959000 ekin = 1.84388200426958 | erot = 1.35926323934016 | epot = -11.7332583665532 | etot = -8.53011312294347 +960000 ekin = 1.7860030779281 | erot = 1.36453982260963 | epot = -11.6806560233844 | etot = -8.5301131228467 +961000 ekin = 1.72147601470138 | erot = 1.39572572976078 | epot = -11.6473148671986 | etot = -8.53011312273643 +962000 ekin = 1.65221748517946 | erot = 1.45243800587786 | epot = -11.6347686137028 | etot = -8.53011312264547 +963000 ekin = 1.5808593742463 | erot = 1.53327574295208 | epot = -11.6442482398169 | etot = -8.53011312261852 +964000 ekin = 1.51040322856247 | erot = 1.6355639292653 | epot = -11.6760802805099 | etot = -8.5301131226821 +965000 ekin = 1.4438658537195 | erot = 1.75533146870353 | epot = -11.7293104452544 | etot = -8.53011312283137 +966000 ekin = 1.38401833468609 | erot = 1.88762696931008 | epot = -11.8017584270335 | etot = -8.5301131230373 +967000 ekin = 1.33323855950443 | erot = 2.0270639743502 | epot = -11.8904156571205 | etot = -8.53011312326589 +968000 ekin = 1.29343485246359 | erot = 2.16835538303868 | epot = -11.9919033590023 | etot = -8.53011312350007 +969000 ekin = 1.26598521104654 | erot = 2.30662029889123 | epot = -12.1027186336833 | etot = -8.53011312374556 +970000 ekin = 1.25166332223789 | erot = 2.4373893813798 | epot = -12.2191658276418 | etot = -8.53011312402409 +971000 ekin = 1.25055917698537 | erot = 2.55639826961706 | epot = -12.3370705709594 | etot = -8.53011312435701 +972000 ekin = 1.2620250390517 | erot = 2.6593581861793 | epot = -12.4514963499806 | etot = -8.53011312474964 +973000 ekin = 1.2846815230187 | erot = 2.74190119131833 | epot = -12.5566958395169 | etot = -8.53011312517987 +974000 ekin = 1.31650940087453 | erot = 2.79983470558498 | epot = -12.6464572320542 | etot = -8.53011312559467 +975000 ekin = 1.35503678002767 | erot = 2.82973569321932 | epot = -12.7148855991652 | etot = -8.53011312591824 +976000 ekin = 1.39761106494576 | erot = 2.8297898983668 | epot = -12.7575140893814 | etot = -8.5301131260688 +977000 ekin = 1.44171682384798 | erot = 2.80065378123681 | epot = -12.772483731069 | etot = -8.53011312598422 +978000 ekin = 1.48527676985186 | erot = 2.74603610439897 | epot = -12.7614259998977 | etot = -8.53011312564688 +979000 ekin = 1.52686311957103 | erot = 2.6727208928021 | epot = -12.7296971375713 | etot = -8.53011312519821 +980000 ekin = 1.56541539895159 | erot = 2.58979180869151 | epot = -12.6853203321536 | etot = -8.53011312451051 +981000 ekin = 1.60047076752442 | erot = 2.50776375784216 | epot = -12.6383476491722 | etot = -8.53011312380564 +982000 ekin = 1.63230110543246 | erot = 2.43713587089594 | epot = -12.5995500990661 | etot = -8.53011312273768 +983000 ekin = 1.66203103420328 | erot = 2.38850313753443 | epot = -12.5806472942403 | etot = -8.53011312250262 +984000 ekin = 1.68995499848083 | erot = 2.36799213714196 | epot = -12.5880602580497 | etot = -8.53011312242695 +985000 ekin = 1.71562347309754 | erot = 2.37731939440605 | epot = -12.6230559900315 | etot = -8.53011312252794 +986000 ekin = 1.73850018171065 | erot = 2.41550202453549 | epot = -12.6841153290532 | etot = -8.53011312280707 +987000 ekin = 1.75791457132817 | erot = 2.47889412329359 | epot = -12.7669218178726 | etot = -8.53011312325089 +988000 ekin = 1.77306329683152 | erot = 2.56140924197459 | epot = -12.8645856626387 | etot = -8.53011312383259 +989000 ekin = 1.78306912458022 | erot = 2.65491288904962 | epot = -12.9680951381379 | etot = -8.53011312450809 +990000 ekin = 1.7871102030269 | erot = 2.74980403807363 | epot = -13.0670273663133 | etot = -8.53011312521283 +991000 ekin = 1.78462774620252 | erot = 2.83581968231897 | epot = -13.1505605543846 | etot = -8.53011312586315 +992000 ekin = 1.77558737019808 | erot = 2.903053279835 | epot = -13.2087537764021 | etot = -8.53011312636903 +993000 ekin = 1.7607111600695 | erot = 2.94306881059492 | epot = -13.2338930973241 | etot = -8.53011312665972 +994000 ekin = 1.74155803540902 | erot = 2.94987789383902 | epot = -13.2215490559567 | etot = -8.53011312670862 +995000 ekin = 1.7203663537019 | erot = 2.92053034161859 | epot = -13.1710098218588 | etot = -8.53011312653833 +996000 ekin = 1.69928711846718 | erot = 2.85461248857855 | epot = -13.0840127336996 | etot = -8.5301131266539 +997000 ekin = 1.67961730936722 | erot = 2.75367224449579 | epot = -12.9634026800371 | etot = -8.53011312617413 +998000 ekin = 1.66320821769785 | erot = 2.62336921196973 | epot = -12.8166905552758 | etot = -8.53011312560823 +999000 ekin = 1.65140969901601 | erot = 2.47137959789259 | epot = -12.6529024219469 | etot = -8.53011312503827 +1000000 ekin = 1.64474900325961 | erot = 2.3063352933529 | epot = -12.4811974211383 | etot = -8.53011312452577 + 1000000 0.12183326 -1.2831408 0.035021017 -1.0836448 3.258552e-05 64000 +Loop time of 11.3718 on 4 procs for 1000000 steps with 10 atoms + +Performance: 75977.257 tau/day, 87936.641 timesteps/s, 879.366 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.222 | 4.604 | 6.7099 | 60.2 | 40.49 +Bond | 0.14199 | 0.20499 | 0.26671 | 11.1 | 1.80 +Neigh | 0.004255 | 0.0043152 | 0.004356 | 0.1 | 0.04 +Comm | 2.4232 | 4.8228 | 6.2203 | 65.4 | 42.41 +Output | 0.055097 | 0.058013 | 0.063725 | 1.4 | 0.51 +Modify | 0.41435 | 0.49065 | 0.58017 | 10.8 | 4.31 +Other | | 1.187 | | | 10.44 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 18 max 3 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.4type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.4type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.8type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.8type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/generate_unique.py similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/generate_unique.py diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.4type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.4type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.8type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.8type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 new file mode 100644 index 0000000000..8c985708ca --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file via write_data, version 27 May 2021 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.6133472972454725 -0.657478171669766 0.36065226351201896 1 1 3.7269849963023267 0 0 0 +2 2 -0.45262764247356363 -1.0030650534345913 0.7258693379233347 1 1 3.7269849963023267 0 0 0 +3 3 -0.0988342108522641 -1.239775807128057 1.069462285786363 1 1 3.7269849963023267 0 0 0 +4 4 0.2937771854299732 -1.2579750924899842 1.4258916086606965 1 1 3.7269849963023267 0 0 0 +5 1 0.6286896795685137 -1.0183343395119744 1.7689346339672825 1 1 3.7269849963023267 0 0 0 +6 2 0.7901522619067926 -0.6766341805565266 2.1540160705495754 1 1 3.7269849963023267 0 0 0 +7 3 0.7115777184886863 -0.40195579325143455 2.569568683291525 1 1 3.7269849963023267 0 0 0 +8 4 0.46973310377005234 -0.30251697967107033 3.0668007117519216 1 1 3.7269849963023267 0 0 0 +9 1 0.4056113349449848 -1.443775499211898 3.0590726503341124 2 1 3.7269849963023267 0 0 0 +10 2 -0.032028429059287516 -1.2947520971164723 2.7201071151392187 2 1 3.7269849963023267 0 0 0 +11 3 -0.31613855112314065 -0.908414175906161 2.4125207871782006 2 1 3.7269849963023267 0 0 0 +12 4 -0.38939391251821 -0.4866605488242819 2.006177777000426 2 1 3.7269849963023267 0 0 0 +13 1 -0.06232643040853296 -0.07155965522127403 1.5593206052730733 3 1 3.7269849963023267 0 0 0 +14 2 0.17884090390913376 -0.05516721349427172 1.021273149730912 3 1 3.7269849963023267 0 0 0 +15 3 0.4513439961906 -0.23795607383274572 0.5957328539615993 3 1 3.7269849963023267 0 0 0 +16 4 0.5077649359807965 -0.5565625134533538 0.1655875784458841 3 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.05386890022865587 0.02262922525602673 0.24882291144736746 0.1772010258006941 -0.29588531700001014 -0.2624137503614725 +2 -0.03995003075629463 0.26969511063701984 -0.18986454548195664 -0.030614539375968176 -0.11769518931480599 0.040074702426473215 +3 -0.20784535295201376 -0.13628722357673043 -0.06062477950201746 -0.03676034584820381 -0.06308707793373186 -0.14798601576087625 +4 -0.23969824181316998 -0.5624721730878831 0.032474422905036715 -0.16523645965016515 0.2860623077030974 0.33543519753105877 +5 -0.16114897356828353 -0.22889697470760145 -0.13553324962649563 0.07151030852881342 -0.09415592891043179 0.13422881539312292 +6 -0.04701706588477693 0.19216715585110036 0.14588242791297215 0.09218622989776322 -0.5640128930702024 0.09287105657777776 +7 0.05098438305112513 -0.038459555522009595 -0.14244196285749675 0.3479046835475834 0.4244922695910593 -0.13582882604358357 +8 0.37827971348411926 -0.04953992506010833 0.1626392045834847 0.0442887659636129 0.07868414126013584 -0.12713600444325032 +9 0.04912038408665491 0.041260647318716696 0.012223856334495234 0.03282916621721876 -0.00012670547095256 0.155978785417696 +10 0.1939216183073483 0.11075235485381942 -0.0405050516019971 -0.17008135001813812 -0.4563093565840761 -0.30318513627039506 +11 -0.351360733920646 -0.18822419067535692 0.36147938199051305 -0.3708221604627426 -0.49108381825941216 0.09435948331955418 +12 -0.1188642917357977 0.22355282456551884 0.009265586122144348 -0.28230100188858365 0.10276485660828892 0.10175233476780697 +13 -0.1446616296238799 -0.11552059909787235 0.1331477187595642 -0.25498721890374343 0.2754663721641154 0.05806416868630132 +14 0.051547120035862544 -0.36611026510775635 -0.06630782880801242 -0.11999847173316518 0.0684476892288605 0.2161595932308759 +15 -0.20214244962091388 0.23341226933559608 0.008133374252278069 -0.17013911124135248 0.01870292260510287 -0.2682954134361106 +16 -0.19202131162868008 -0.08105295741355378 -0.0469350810885074 0.017332107652647588 -0.32876588862807693 0.1085334141225924 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 1.173984503142341 1.173984503142341 1.173984503142341 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 1.173984503142341 1.173984503142341 1.173984503142341 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 1.173984503142341 1.173984503142341 1.173984503142341 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 1.173984503142341 1.173984503142341 1.173984503142341 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 1.173984503142341 1.173984503142341 1.173984503142341 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 1.173984503142341 1.173984503142341 1.173984503142341 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 1.173984503142341 1.173984503142341 1.173984503142341 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 1.173984503142341 1.173984503142341 1.173984503142341 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 1.173984503142341 1.173984503142341 1.173984503142341 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 1.173984503142341 1.173984503142341 1.173984503142341 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 new file mode 100644 index 0000000000..b6eb8f5251 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 @@ -0,0 +1,73 @@ +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.5 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * oxrna2.lj +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv oxrna2.lj +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj +pair_coeff * * oxrna2/hbond seqdep oxrna2.lj +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj +pair_coeff * * oxrna2/xstk oxrna2.lj +pair_coeff * * oxrna2/coaxstk oxrna2.lj +pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..dc66a95ea7 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.lj with DATE: 2024-04-19 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (stk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (xstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (coaxstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (dh) file oxrna2.lj with DATE: 2024-04-19 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280231 | etot = -5.62847186873665 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 +1000 ekin = 2.74425239815418 | erot = 2.79065458610894 | epot = -11.163378852689 | etot = -5.62847186842591 +2000 ekin = 2.78841691867037 | erot = 2.77992540099535 | epot = -11.1968141877249 | etot = -5.62847186805919 +3000 ekin = 2.83938215410024 | erot = 2.77185117591642 | epot = -11.2397051978033 | etot = -5.62847186778665 +4000 ekin = 2.89876217830266 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 +5000 ekin = 2.96742170720772 | erot = 2.76919345829433 | epot = -11.3650870331989 | etot = -5.62847186769686 +6000 ekin = 3.04563007371043 | erot = 2.77376672268246 | epot = -11.4478686641706 | etot = -5.62847186777771 +7000 ekin = 3.13407886898542 | erot = 2.78065913591454 | epot = -11.5432098726294 | etot = -5.6284718677294 +8000 ekin = 3.23400863287747 | erot = 2.78938863934855 | epot = -11.651869139893 | etot = -5.62847186766701 +9000 ekin = 3.34625998930262 | erot = 2.80019523753782 | epot = -11.7749270943235 | etot = -5.62847186748302 +10000 ekin = 3.47220350616338 | erot = 2.8146462281528 | epot = -11.9153216015116 | etot = -5.6284718671954 +11000 ekin = 3.61341090096022 | erot = 2.83541090219848 | epot = -12.0772936703878 | etot = -5.62847186722913 +12000 ekin = 3.76971728921065 | erot = 2.8651661044909 | epot = -12.2633552607298 | etot = -5.62847186702827 +13000 ekin = 3.9410557771447 | erot = 2.90597306806357 | epot = -12.4755007121565 | etot = -5.6284718669482 +14000 ekin = 4.1273074489676 | erot = 2.95952862137382 | epot = -12.7153079373022 | etot = -5.6284718669608 +15000 ekin = 4.32776706381553 | erot = 3.02701108512254 | epot = -12.9832500158853 | etot = -5.62847186694726 +16000 ekin = 4.54139695680688 | erot = 3.10924468066181 | epot = -13.2791135046205 | etot = -5.6284718671518 +17000 ekin = 4.76575661763827 | erot = 3.20604355373096 | epot = -13.6002720389201 | etot = -5.62847186755087 +18000 ekin = 4.99700491214688 | erot = 3.31611869568271 | epot = -13.9415954758898 | etot = -5.62847186806023 +19000 ekin = 5.23048108112193 | erot = 3.43700077146765 | epot = -14.2959537213472 | etot = -5.62847186875764 +20000 ekin = 5.46074742513059 | erot = 3.56463156086408 | epot = -14.6538508556014 | etot = -5.6284718696067 +21000 ekin = 5.68087058007136 | erot = 3.6925677668172 | epot = -15.0019102179231 | etot = -5.62847187103453 +22000 ekin = 5.88327619983878 | erot = 3.81252322503561 | epot = -15.3242712967755 | etot = -5.62847187190114 +23000 ekin = 6.06249979951991 | erot = 3.91720950057676 | epot = -15.6081811728147 | etot = -5.62847187271807 +24000 ekin = 6.21449712377435 | erot = 4.00104081543186 | epot = -15.8440098121105 | etot = -5.62847187290428 +25000 ekin = 6.33853277809253 | erot = 4.06184542619887 | epot = -16.0288500769829 | etot = -5.62847187269146 +26000 ekin = 6.43627737187009 | erot = 4.10076278430849 | epot = -16.1655120283939 | etot = -5.62847187221528 +27000 ekin = 6.51092447972025 | erot = 4.12134483746815 | epot = -16.2607411888241 | etot = -5.62847187163574 +28000 ekin = 6.56622100976682 | erot = 4.12827111510821 | epot = -16.3229639959506 | etot = -5.62847187107561 +29000 ekin = 6.60587340002393 | erot = 4.12622173833904 | epot = -16.3605670089492 | etot = -5.62847187058621 +30000 ekin = 6.63335580501828 | erot = 4.11921545444656 | epot = -16.3810431296794 | etot = -5.62847187021455 +31000 ekin = 6.65211888589272 | erot = 4.10999678317533 | epot = -16.3905875389834 | etot = -5.62847186991536 +32000 ekin = 6.66584763664876 | erot = 4.10024297795102 | epot = -16.3945624842072 | etot = -5.62847186960746 +33000 ekin = 6.67923227191032 | erot = 4.09129207413366 | epot = -16.398996215263 | etot = -5.62847186921904 +34000 ekin = 6.69756137216835 | erot = 4.08414768607663 | epot = -16.4101809271347 | etot = -5.62847186888967 +35000 ekin = 6.72589628312086 | erot = 4.07950228497946 | epot = -16.4338704366878 | etot = -5.62847186858743 +36000 ekin = 6.76908557113719 | erot = 4.07778615492108 | epot = -16.4753435944362 | etot = -5.62847186837788 +37000 ekin = 6.83097506213408 | erot = 4.07899014040663 | epot = -16.5384370708783 | etot = -5.62847186833763 +38000 ekin = 6.91354703253176 | erot = 4.08242106390417 | epot = -16.6244399649597 | etot = -5.62847186852377 +39000 ekin = 7.01626065739838 | erot = 4.08652171942787 | epot = -16.7312542457772 | etot = -5.62847186895094 +40000 ekin = 7.13573792258334 | erot = 4.08884404540009 | epot = -16.8530538375759 | etot = -5.62847186959249 +41000 ekin = 7.26614194134518 | erot = 4.08627042537775 | epot = -16.9808842370344 | etot = -5.62847187031148 +42000 ekin = 7.40051154120591 | erot = 4.07546023443116 | epot = -17.1044436466278 | etot = -5.62847187099075 +43000 ekin = 7.53157437143692 | erot = 4.05344655359659 | epot = -17.2134927965851 | etot = -5.62847187155156 +44000 ekin = 7.65268317567645 | erot = 4.01819177227258 | epot = -17.2993468198235 | etot = -5.62847187187444 +45000 ekin = 7.75845343306887 | erot = 3.96898510895803 | epot = -17.3559104142067 | etot = -5.62847187217978 +46000 ekin = 7.84504377034638 | erot = 3.90454903064828 | epot = -17.3780646733318 | etot = -5.62847187233719 +47000 ekin = 7.91002390820626 | erot = 3.82478596555232 | epot = -17.3632817459108 | etot = -5.62847187215224 +48000 ekin = 7.95195705456501 | erot = 3.73154439390041 | epot = -17.311973320413 | etot = -5.62847187194754 +49000 ekin = 7.97001825706861 | erot = 3.6275200729508 | epot = -17.2260102016186 | etot = -5.62847187159922 +50000 ekin = 7.96375756700422 | erot = 3.51726958365139 | epot = -17.1094990215453 | etot = -5.62847187088966 +51000 ekin = 7.93280761300431 | erot = 3.40827188497864 | epot = -16.9695513688031 | etot = -5.62847187082019 +52000 ekin = 7.87656811744183 | erot = 3.30207418532557 | epot = -16.8071141735587 | etot = -5.62847187079128 +53000 ekin = 7.79531012541898 | erot = 3.19839984815428 | epot = -16.6221818441147 | etot = -5.62847187054148 +54000 ekin = 7.68952609570325 | erot = 3.09980185481829 | epot = -16.4177998208246 | etot = -5.62847187030301 +55000 ekin = 7.55966222141086 | erot = 3.00897426989539 | epot = -16.1971083614499 | etot = -5.62847187014369 +56000 ekin = 7.4059412450799 | erot = 2.92802865182258 | epot = -15.9624417669772 | etot = -5.62847187007475 +57000 ekin = 7.2281659814198 | erot = 2.85836584281787 | epot = -15.7150036943479 | etot = -5.62847187011025 +58000 ekin = 7.02573051397596 | erot = 2.80066522322027 | epot = -15.4548676074194 | etot = -5.62847187022315 +59000 ekin = 6.80455077165109 | erot = 2.75651944712021 | epot = -15.1895420860965 | etot = -5.62847186732517 +60000 ekin = 6.57760251691503 | erot = 2.72731501678723 | epot = -14.9333893991692 | etot = -5.62847186546695 +61000 ekin = 5.99884053189999 | erot = 2.65010269791689 | epot = -14.2774150331152 | etot = -5.6284718032983 +62000 ekin = 5.82217958652223 | erot = 2.65058478195176 | epot = -14.1012361774608 | etot = -5.6284718089868 +63000 ekin = 6.00993174210236 | erot = 2.71143483466413 | epot = -14.3498384845185 | etot = -5.62847190775202 +64000 ekin = 5.85096985050355 | erot = 2.7117391762473 | epot = -14.1911809366076 | etot = -5.62847190985675 +65000 ekin = 5.67959801442723 | erot = 2.70731630130169 | epot = -14.0153862253964 | etot = -5.62847190966753 +66000 ekin = 5.49812382731694 | erot = 2.69646895132519 | epot = -13.8230646880633 | etot = -5.62847190942114 +67000 ekin = 5.31011188753136 | erot = 2.67901331172419 | epot = -13.6175971082585 | etot = -5.62847190900291 +68000 ekin = 5.11964229582578 | erot = 2.65622197273437 | epot = -13.4043361770529 | etot = -5.62847190849276 +69000 ekin = 4.93067975207842 | erot = 2.63014135225731 | epot = -13.1892930124932 | etot = -5.62847190815746 +70000 ekin = 4.74697386617474 | erot = 2.60347312706344 | epot = -12.9789189008753 | etot = -5.62847190763708 +71000 ekin = 4.57222133259557 | erot = 2.57971589798969 | epot = -12.7804091377446 | etot = -5.62847190715932 +72000 ekin = 4.40959648507772 | erot = 2.56228295922529 | epot = -12.6003513510618 | etot = -5.62847190675876 +73000 ekin = 4.26170009573894 | erot = 2.55406076080147 | epot = -12.4442327629951 | etot = -5.62847190645466 +74000 ekin = 4.13052949790808 | erot = 2.557131558412 | epot = -12.3161329625868 | etot = -5.62847190626671 +75000 ekin = 4.01588192828862 | erot = 2.56608801434098 | epot = -12.2104419139899 | etot = -5.62847197136028 +76000 ekin = 3.95904625854757 | erot = 2.44184942386042 | epot = -12.0293675901712 | etot = -5.62847190776322 +77000 ekin = 4.02755960266353 | erot = 2.46007159499071 | epot = -12.116103109804 | etot = -5.62847191214981 +78000 ekin = 3.98785439943804 | erot = 2.49596945534623 | epot = -12.1122957670967 | etot = -5.62847191231245 +79000 ekin = 3.96575767721416 | erot = 2.54200842335471 | epot = -12.1362380131156 | etot = -5.62847191254671 +80000 ekin = 3.95961954869541 | erot = 2.59604589435614 | epot = -12.1841373558851 | etot = -5.62847191283359 +81000 ekin = 3.96734100032327 | erot = 2.6557706223237 | epot = -12.2515835357819 | etot = -5.62847191313495 +82000 ekin = 3.98651997822105 | erot = 2.71892569307102 | epot = -12.3339175847232 | etot = -5.62847191343116 +83000 ekin = 4.01459300302725 | erot = 2.78352190390217 | epot = -12.4265868206362 | etot = -5.62847191370674 +84000 ekin = 4.04956210608531 | erot = 2.84796629664438 | epot = -12.5260003165346 | etot = -5.62847191380496 +85000 ekin = 4.09049341026844 | erot = 2.91104365381121 | epot = -12.6300089781182 | etot = -5.62847191403855 +86000 ekin = 4.13484812560025 | erot = 2.9720116541911 | epot = -12.7353316940206 | etot = -5.62847191422921 +87000 ekin = 4.18003829184629 | erot = 3.03078479878308 | epot = -12.8392950049956 | etot = -5.62847191436619 +88000 ekin = 4.22360704724714 | erot = 3.08796574000345 | epot = -12.9400447017004 | etot = -5.62847191444985 +89000 ekin = 4.26326024607304 | erot = 3.14481288279509 | epot = -13.0365450433362 | etot = -5.62847191446803 +90000 ekin = 4.29588111790597 | erot = 3.20341713777037 | epot = -13.1277701703303 | etot = -5.62847191465392 +91000 ekin = 4.31697784577794 | erot = 3.26736040230181 | epot = -13.212810162646 | etot = -5.62847191456621 +92000 ekin = 4.32507837347559 | erot = 3.33931601944585 | epot = -13.2928663075904 | etot = -5.62847191466898 +93000 ekin = 4.31872212432177 | erot = 3.42036541916803 | epot = -13.3675594581782 | etot = -5.62847191468837 +94000 ekin = 4.29660005793274 | erot = 3.5120569475443 | epot = -13.4371289201543 | etot = -5.62847191467728 +95000 ekin = 4.25789021838825 | erot = 3.6160647566687 | epot = -13.5024268896673 | etot = -5.62847191461038 +96000 ekin = 4.20253661926483 | erot = 3.73412422729693 | epot = -13.5651327610316 | etot = -5.62847191446987 +97000 ekin = 4.13146529060001 | erot = 3.8680303743933 | epot = -13.6279675793422 | etot = -5.6284719143489 +98000 ekin = 4.04669071975339 | erot = 4.01885670334765 | epot = -13.6940193371957 | etot = -5.62847191409463 +99000 ekin = 3.95128630061884 | erot = 4.187728400135 | epot = -13.767486614563 | etot = -5.62847191380918 +100000 ekin = 3.84921784883049 | erot = 4.37558821791318 | epot = -13.8532779802878 | etot = -5.62847191354417 +101000 ekin = 3.74501223923277 | erot = 4.58258429231828 | epot = -13.956068444915 | etot = -5.62847191336391 +102000 ekin = 3.64330024870546 | erot = 4.80764134110159 | epot = -14.0794135031378 | etot = -5.62847191333073 +103000 ekin = 3.54831662006249 | erot = 5.04811575607592 | epot = -14.2249042896179 | etot = -5.62847191347951 +104000 ekin = 3.46349772064904 | erot = 5.29960820358542 | epot = -14.3915778382041 | etot = -5.62847191396964 +105000 ekin = 3.39136254536235 | erot = 5.55507704360083 | epot = -14.5749115034255 | etot = -5.62847191446236 +106000 ekin = 3.33356403744374 | erot = 5.8071875932503 | epot = -14.7692235454844 | etot = -5.62847191479038 +107000 ekin = 3.29209861353668 | erot = 6.0490668738685 | epot = -14.9696374027459 | etot = -5.6284719153407 +108000 ekin = 3.26748487341083 | erot = 6.27418243659812 | epot = -15.1701392258635 | etot = -5.62847191585455 +109000 ekin = 3.25930506886586 | erot = 6.4758541724443 | epot = -15.3636311580698 | etot = -5.62847191675962 +110000 ekin = 3.2656827282909 | erot = 6.64602097208043 | epot = -15.5401756176992 | etot = -5.62847191732783 +111000 ekin = 3.2852005917262 | erot = 6.77857539600456 | epot = -15.6922479055275 | etot = -5.62847191779676 +112000 ekin = 3.31659315707444 | erot = 6.86862760564094 | epot = -15.8136926809258 | etot = -5.62847191821046 +113000 ekin = 3.35860144230948 | erot = 6.91335224014968 | epot = -15.9004256006584 | etot = -5.6284719181992 +114000 ekin = 3.41073468124698 | erot = 6.91406610981346 | epot = -15.9532727088349 | etot = -5.62847191777451 +115000 ekin = 3.47381531534301 | erot = 6.87643065686537 | epot = -15.9787178894085 | etot = -5.62847191720015 +116000 ekin = 3.54886437558797 | erot = 6.80711139529244 | epot = -15.984447687959 | etot = -5.62847191707857 +117000 ekin = 3.63467409204973 | erot = 6.71320827683705 | epot = -15.9763542854639 | etot = -5.62847191657716 +118000 ekin = 3.72815555523582 | erot = 6.60276001485677 | epot = -15.9593874864274 | etot = -5.62847191633482 +119000 ekin = 3.82420980363939 | erot = 6.48288858478363 | epot = -15.93557030497 | etot = -5.62847191654703 +120000 ekin = 3.91797748357234 | erot = 6.35662792089918 | epot = -15.9030773212286 | etot = -5.62847191675707 +121000 ekin = 4.00591742044046 | erot = 6.22468993027114 | epot = -15.8590792676436 | etot = -5.62847191693197 +122000 ekin = 4.08550270322376 | erot = 6.08676575288909 | epot = -15.8007403736375 | etot = -5.62847191752465 +123000 ekin = 4.15433540908381 | erot = 5.94071572290349 | epot = -15.7235230494649 | etot = -5.62847191747758 +124000 ekin = 4.21272085203604 | erot = 5.7859073386943 | epot = -15.6271001078555 | etot = -5.62847191712512 +125000 ekin = 4.26325970413184 | erot = 5.62467373686559 | epot = -15.5164053575236 | etot = -5.62847191652619 +126000 ekin = 4.30880597980507 | erot = 5.46113290467094 | epot = -15.3984108007453 | etot = -5.62847191626933 +127000 ekin = 4.35136313111025 | erot = 5.29960307371332 | epot = -15.2794381205815 | etot = -5.62847191575791 +128000 ekin = 4.39391383900502 | erot = 5.14386269106641 | epot = -15.1662484454475 | etot = -5.62847191537605 +129000 ekin = 4.43858036063656 | erot = 4.99693296064706 | epot = -15.0639852363967 | etot = -5.6284719151131 +130000 ekin = 4.48619887382537 | erot = 4.86092637377905 | epot = -14.9755971627249 | etot = -5.62847191512053 +131000 ekin = 4.53629967746117 | erot = 4.7355227995548 | epot = -14.9002943921708 | etot = -5.62847191515479 +132000 ekin = 4.58794392436765 | erot = 4.62012473201898 | epot = -14.8365405715617 | etot = -5.62847191517503 +133000 ekin = 4.63977927970876 | erot = 4.51475331813975 | epot = -14.7830045130172 | etot = -5.62847191516872 +134000 ekin = 4.69096227444651 | erot = 4.41936571520131 | epot = -14.738799904783 | etot = -5.62847191513517 +135000 ekin = 4.74083332632072 | erot = 4.33399770983653 | epot = -14.7033029512384 | etot = -5.6284719150812 +136000 ekin = 4.78901374177403 | erot = 4.25873574864823 | epot = -14.6762214054338 | etot = -5.62847191501159 +137000 ekin = 4.8351903396627 | erot = 4.19345584709314 | epot = -14.6571181018645 | etot = -5.62847191510868 +138000 ekin = 4.87857190019245 | erot = 4.13759960010499 | epot = -14.6446434153654 | etot = -5.628471915068 +139000 ekin = 4.9193390426862 | erot = 4.09041841408156 | epot = -14.6382293717812 | etot = -5.62847191501339 +140000 ekin = 4.9580213261069 | erot = 4.05108530565772 | epot = -14.6375785467333 | etot = -5.62847191496867 +141000 ekin = 4.99519923255321 | erot = 4.01864210163627 | epot = -14.6423132491267 | etot = -5.62847191493722 +142000 ekin = 5.03134031865355 | erot = 3.99210960072451 | epot = -14.6519218343064 | etot = -5.62847191492836 +143000 ekin = 5.06663282814573 | erot = 3.97056100872237 | epot = -14.6656657518146 | etot = -5.62847191494651 +144000 ekin = 5.10088003253933 | erot = 3.9531838593664 | epot = -14.6825358068963 | etot = -5.6284719149906 +145000 ekin = 5.13347728619374 | erot = 3.93933318432643 | epot = -14.7012823855751 | etot = -5.62847191505492 +146000 ekin = 5.16346418936991 | erot = 3.92856945833561 | epot = -14.7205055628364 | etot = -5.62847191513091 +147000 ekin = 5.18962884502066 | erot = 3.92067778970094 | epot = -14.7387785499312 | etot = -5.62847191520956 +148000 ekin = 5.21063630104988 | erot = 3.91566839447772 | epot = -14.7547766108102 | etot = -5.62847191528256 +149000 ekin = 5.22515818277256 | erot = 3.91376203384928 | epot = -14.7673921319648 | etot = -5.628471915343 +150000 ekin = 5.23199081771384 | erot = 3.91536756918841 | epot = -14.7758303022869 | etot = -5.62847191538467 +151000 ekin = 5.23025857434836 | erot = 3.92102977399535 | epot = -14.7797602637291 | etot = -5.62847191538541 +152000 ekin = 5.21970456277572 | erot = 3.93136599417286 | epot = -14.7795424723185 | etot = -5.62847191536996 +153000 ekin = 5.20020715643885 | erot = 3.94729684642981 | epot = -14.775975918157 | etot = -5.62847191528831 +154000 ekin = 5.17219962280842 | erot = 3.96989664945391 | epot = -14.7705681875095 | etot = -5.6284719152472 +155000 ekin = 5.13597939415144 | erot = 4.00025654377857 | epot = -14.7647078530824 | etot = -5.62847191515234 +156000 ekin = 5.09227456538744 | erot = 4.03969792967839 | epot = -14.7604444100923 | etot = -5.62847191502649 +157000 ekin = 5.04214374655757 | erot = 4.08965648366349 | epot = -14.7602721451213 | etot = -5.62847191490026 +158000 ekin = 4.98664076893659 | erot = 4.15175637520604 | epot = -14.7668690589132 | etot = -5.62847191477057 +159000 ekin = 4.92656708226313 | erot = 4.22693785976679 | epot = -14.7819768568009 | etot = -5.62847191477094 +160000 ekin = 4.86235166664928 | erot = 4.31524574981736 | epot = -14.8060693313523 | etot = -5.62847191488569 +161000 ekin = 4.79340744408358 | erot = 4.41634192155675 | epot = -14.8382212806371 | etot = -5.62847191499678 +162000 ekin = 4.71931679137137 | erot = 4.52911647420282 | epot = -14.8769051807422 | etot = -5.62847191516803 +163000 ekin = 4.6396517883786 | erot = 4.65170333188703 | epot = -14.919827035611 | etot = -5.62847191534539 +164000 ekin = 4.55406399624263 | erot = 4.7816630174031 | epot = -14.964198929296 | etot = -5.62847191565023 +165000 ekin = 4.46213996067388 | erot = 4.91530272158869 | epot = -15.0059145982043 | etot = -5.62847191594171 +166000 ekin = 4.36388109534803 | erot = 5.04805357548557 | epot = -15.0404065870402 | etot = -5.62847191620659 +167000 ekin = 4.25995046842371 | erot = 5.1751106852223 | epot = -15.0635330700689 | etot = -5.62847191642292 +168000 ekin = 4.15154354282065 | erot = 5.29182746831876 | epot = -15.0718429277117 | etot = -5.62847191657225 +169000 ekin = 4.04026084727433 | erot = 5.39411747728063 | epot = -15.0628502412096 | etot = -5.62847191665469 +170000 ekin = 3.9279772383829 | erot = 5.47890367159884 | epot = -15.0353528265938 | etot = -5.62847191661206 +171000 ekin = 3.81680551395789 | erot = 5.5446021996112 | epot = -14.989879630019 | etot = -5.62847191644987 +172000 ekin = 3.70912194360857 | erot = 5.59119877272674 | epot = -14.928792632495 | etot = -5.62847191615971 +173000 ekin = 3.60767008609973 | erot = 5.62020496676 | epot = -14.8563469686163 | etot = -5.62847191575655 +174000 ekin = 3.51593123142691 | erot = 5.63484613588081 | epot = -14.7792492818561 | etot = -5.62847191454834 +175000 ekin = 3.43946966413885 | erot = 5.64148825119104 | epot = -14.7094298295818 | etot = -5.62847191425188 +176000 ekin = 3.38149964340037 | erot = 5.64304584979616 | epot = -14.6530174072225 | etot = -5.62847191402599 +177000 ekin = 3.34426304280352 | erot = 5.64075589500562 | epot = -14.6134908517397 | etot = -5.62847191393054 +178000 ekin = 3.32907821318153 | erot = 5.6342917192535 | epot = -14.5918418466211 | etot = -5.62847191418611 +179000 ekin = 3.33553286829373 | erot = 5.62088708741521 | epot = -14.5848918700478 | etot = -5.62847191433888 +180000 ekin = 3.36333384277269 | erot = 5.59827011329204 | epot = -14.5900758706831 | etot = -5.62847191461841 +181000 ekin = 3.4111832274471 | erot = 5.5636994923285 | epot = -14.6033546347483 | etot = -5.62847191497266 +182000 ekin = 3.47666657813938 | erot = 5.51442909119382 | epot = -14.6195675846752 | etot = -5.62847191534198 +183000 ekin = 3.5564662729713 | erot = 5.44847615754742 | epot = -14.6334143461254 | etot = -5.62847191560665 +184000 ekin = 3.64671110623906 | erot = 5.36528131962488 | epot = -14.6404643416901 | etot = -5.62847191582612 +185000 ekin = 3.7429424385425 | erot = 5.26596644090105 | epot = -14.6373807953573 | etot = -5.62847191591374 +186000 ekin = 3.84064021177422 | erot = 5.15359326678908 | epot = -14.6227053944198 | etot = -5.62847191585649 +187000 ekin = 3.93563840595015 | erot = 5.03296537332406 | epot = -14.5970756949479 | etot = -5.6284719156737 +188000 ekin = 4.024443084093 | erot = 4.91004205202575 | epot = -14.56295705154 | etot = -5.62847191542127 +189000 ekin = 4.1043748157031 | erot = 4.7910115792593 | epot = -14.5238583101449 | etot = -5.62847191518247 +190000 ekin = 4.1734883261999 | erot = 4.68117061833012 | epot = -14.4831308595833 | etot = -5.62847191505332 +191000 ekin = 4.23028845394438 | erot = 4.58386192798764 | epot = -14.4426222970223 | etot = -5.62847191509028 +192000 ekin = 4.27358054060648 | erot = 4.49984530057482 | epot = -14.401897756479 | etot = -5.62847191529769 +193000 ekin = 4.24592911993921 | erot = 4.46741799187519 | epot = -14.3418190226908 | etot = -5.62847191087637 +194000 ekin = 4.19994174150923 | erot = 4.47173701960612 | epot = -14.3001506793666 | etot = -5.62847191825126 +195000 ekin = 4.19981139522172 | erot = 4.4036551359031 | epot = -14.2319384423484 | etot = -5.62847191122363 +196000 ekin = 4.18831859749936 | erot = 4.32821378408509 | epot = -14.1450042928944 | etot = -5.62847191130993 +197000 ekin = 4.16445522600476 | erot = 4.24686919663338 | epot = -14.0397963337818 | etot = -5.62847191114364 +198000 ekin = 4.13074920372937 | erot = 4.15919636754533 | epot = -13.9184174820229 | etot = -5.62847191074818 +199000 ekin = 4.09062074736166 | erot = 4.06700829109793 | epot = -13.7861009486901 | etot = -5.62847191023052 +200000 ekin = 4.04792338687192 | erot = 3.97356549445309 | epot = -13.649960790969 | etot = -5.628471909644 +201000 ekin = 4.0066824491976 | erot = 3.88277215508942 | epot = -13.5179265133893 | etot = -5.62847190910232 +202000 ekin = 3.97063392471701 | erot = 3.79828207702051 | epot = -13.3973879104091 | etot = -5.6284719086716 +203000 ekin = 3.94283665189344 | erot = 3.72290259923721 | epot = -13.2942111595165 | etot = -5.62847190838587 +204000 ekin = 3.92540743372103 | erot = 3.65835216262312 | epot = -13.2122315045943 | etot = -5.62847190825014 +205000 ekin = 3.91946432177235 | erot = 3.60562062220839 | epot = -13.1535568521694 | etot = -5.62847190818865 +206000 ekin = 3.92515912499344 | erot = 3.56510062726484 | epot = -13.1187316605127 | etot = -5.62847190825447 +207000 ekin = 3.94166066189477 | erot = 3.53643554884964 | epot = -13.1065681191255 | etot = -5.62847190838107 +208000 ekin = 3.96741904659518 | erot = 3.5190928531884 | epot = -13.114983808319 | etot = -5.62847190853542 +209000 ekin = 3.99456273872549 | erot = 3.50083315850336 | epot = -13.1238678065883 | etot = -5.6284719093595 +210000 ekin = 4.04796401860086 | erot = 3.49168954890742 | epot = -13.168125481534 | etot = -5.62847191402569 +211000 ekin = 4.09773342715845 | erot = 3.4930481201277 | epot = -13.2192534546312 | etot = -5.6284719073451 +212000 ekin = 4.14205596974194 | erot = 3.50221111647712 | epot = -13.272738993685 | etot = -5.62847190746594 +213000 ekin = 4.18461227969058 | erot = 3.51992604962276 | epot = -13.3330102373193 | etot = -5.62847190800596 +214000 ekin = 4.22291801220809 | erot = 3.54318058637816 | epot = -13.3945705067352 | etot = -5.62847190814894 +215000 ekin = 4.2563906994383 | erot = 3.570186348328 | epot = -13.4550489560022 | etot = -5.62847190823593 +216000 ekin = 4.2851705613054 | erot = 3.59920416165248 | epot = -13.5128466312758 | etot = -5.62847190831795 +217000 ekin = 4.30951457891106 | erot = 3.62862634730446 | epot = -13.5666128346039 | etot = -5.6284719083884 +218000 ekin = 4.33022749097326 | erot = 3.6563911824752 | epot = -13.6150905819273 | etot = -5.62847190847882 +219000 ekin = 4.34822739188537 | erot = 3.68015661121711 | epot = -13.6568559116855 | etot = -5.62847190858298 +220000 ekin = 4.36437280258125 | erot = 3.69755509928731 | epot = -13.6903998105138 | etot = -5.62847190864523 +221000 ekin = 4.37954317243207 | erot = 3.70660976824576 | epot = -13.7146248493696 | etot = -5.62847190869182 +222000 ekin = 4.39451292716876 | erot = 3.70596363375701 | epot = -13.7289484695945 | etot = -5.62847190866875 +223000 ekin = 4.41008213188782 | erot = 3.69513355487823 | epot = -13.7336875953401 | etot = -5.62847190857404 +224000 ekin = 4.42678943726031 | erot = 3.67466536393953 | epot = -13.7299267097399 | etot = -5.62847190854008 +225000 ekin = 4.44460701700765 | erot = 3.64600909388441 | epot = -13.7190880192614 | etot = -5.6284719083693 +226000 ekin = 4.47380092381616 | erot = 3.58830814099361 | epot = -13.69058097804 | etot = -5.62847191323027 +227000 ekin = 4.56056009802499 | erot = 3.47269306832995 | epot = -13.6617250773531 | etot = -5.62847191099815 +228000 ekin = 4.61083327531008 | erot = 3.40803816011441 | epot = -13.6473433475484 | etot = -5.62847191212392 +229000 ekin = 4.63150013167911 | erot = 3.35898149000892 | epot = -13.6189535337052 | etot = -5.62847191201718 +230000 ekin = 4.65431068143946 | erot = 3.31343017818568 | epot = -13.5962127716265 | etot = -5.62847191200139 +231000 ekin = 4.67934821404752 | erot = 3.27332737527216 | epot = -13.5811475014857 | etot = -5.62847191216602 +232000 ekin = 4.70592354946218 | erot = 3.23944506667555 | epot = -13.5738405284598 | etot = -5.62847191232205 +233000 ekin = 4.73271416122442 | erot = 3.21144788525773 | epot = -13.5726339590415 | etot = -5.62847191255935 +234000 ekin = 4.75943444984945 | erot = 3.19078729233504 | epot = -13.5786936545765 | etot = -5.62847191239206 +235000 ekin = 4.78642241817988 | erot = 3.18021193976644 | epot = -13.5951062703926 | etot = -5.62847191244628 +236000 ekin = 4.81315037988122 | erot = 3.1801732533471 | epot = -13.6217955456949 | etot = -5.62847191246663 +237000 ekin = 4.83923297185456 | erot = 3.19145400453184 | epot = -13.6591588888775 | etot = -5.62847191249107 +238000 ekin = 4.86487585931703 | erot = 3.21481908800045 | epot = -13.7081668597312 | etot = -5.6284719124137 +239000 ekin = 4.8906393171484 | erot = 3.25114955281718 | epot = -13.7702607826794 | etot = -5.6284719127138 +240000 ekin = 4.91656145052454 | erot = 3.29901781218542 | epot = -13.8440511754868 | etot = -5.62847191277685 +241000 ekin = 4.94245255089272 | erot = 3.35699698381213 | epot = -13.9279214477077 | etot = -5.62847191300285 +242000 ekin = 4.9676738034608 | erot = 3.42365009425621 | epot = -14.0197958109172 | etot = -5.62847191320015 +243000 ekin = 5.00573446223301 | erot = 3.47030260471464 | epot = -14.1045089792072 | etot = -5.6284719122595 +244000 ekin = 5.06987350319691 | erot = 3.50985787352737 | epot = -14.2082032932914 | etot = -5.62847191656711 +245000 ekin = 5.0840511595776 | erot = 3.57323736718629 | epot = -14.2857604930724 | etot = -5.62847196630849 +246000 ekin = 5.1386728156871 | erot = 3.53022410786619 | epot = -14.2973688418925 | etot = -5.62847191833917 +247000 ekin = 5.24446071734938 | erot = 3.63707192639368 | epot = -14.5100045566448 | etot = -5.62847191290176 +248000 ekin = 5.23528120841874 | erot = 3.74023330973652 | epot = -14.6039864311631 | etot = -5.62847191300786 +249000 ekin = 5.2126007843532 | erot = 3.83729795659792 | epot = -14.6783706538224 | etot = -5.62847191287131 +250000 ekin = 5.1783908125047 | erot = 3.92749000333375 | epot = -14.7343527284444 | etot = -5.62847191260599 +251000 ekin = 5.13586036334126 | erot = 4.01108345357157 | epot = -14.7754157290627 | etot = -5.62847191214983 +252000 ekin = 5.08918292106614 | erot = 4.09018694183985 | epot = -14.8078417745552 | etot = -5.62847191164922 +253000 ekin = 5.04264218495584 | erot = 4.16759058211337 | epot = -14.8387046782764 | etot = -5.62847191120718 +254000 ekin = 4.99116344079271 | erot = 4.24248912287346 | epot = -14.8621245493485 | etot = -5.62847198568235 +255000 ekin = 4.72637462800591 | erot = 4.24407837663544 | epot = -14.5989249326067 | etot = -5.62847192796535 +256000 ekin = 4.59834109997945 | erot = 4.36369782208908 | epot = -14.5905108364758 | etot = -5.62847191440726 +257000 ekin = 4.77089539877071 | erot = 4.60066315313584 | epot = -15.0000305289667 | etot = -5.62847197706018 +258000 ekin = 4.85704242990276 | erot = 4.66807324375475 | epot = -15.15358758141 | etot = -5.62847190775251 +259000 ekin = 4.89901811472448 | erot = 4.72718635920299 | epot = -15.2546763808506 | etot = -5.62847190692317 +260000 ekin = 4.94107094739493 | erot = 4.79406863685127 | epot = -15.3636114914047 | etot = -5.62847190715847 +261000 ekin = 4.98242309075064 | erot = 4.86508628580449 | epot = -15.4759812846147 | etot = -5.62847190805952 +262000 ekin = 5.01659840998678 | erot = 4.93871137847133 | epot = -15.5837816973583 | etot = -5.62847190890018 +263000 ekin = 5.0398266119465 | erot = 5.00983839411183 | epot = -15.6781369155651 | etot = -5.62847190950679 +264000 ekin = 5.04732696350029 | erot = 5.07389667598189 | epot = -15.7496955495877 | etot = -5.62847191010551 +265000 ekin = 5.03448807085276 | erot = 5.12688367712678 | epot = -15.7898436586171 | etot = -5.62847191063758 +266000 ekin = 4.99773438959841 | erot = 5.16480683531284 | epot = -15.7910131359598 | etot = -5.62847191104857 +267000 ekin = 4.93508497406515 | erot = 5.18388050749872 | epot = -15.7474373928659 | etot = -5.62847191130205 +268000 ekin = 4.84654531471177 | erot = 5.18063468558716 | epot = -15.655651911682 | etot = -5.62847191138309 +269000 ekin = 4.73423214274983 | erot = 5.15198859731787 | epot = -15.5146926513571 | etot = -5.62847191128937 +270000 ekin = 4.60224202248884 | erot = 5.0954068881696 | epot = -15.3261208188956 | etot = -5.62847190823717 +271000 ekin = 4.45636876655286 | erot = 5.00923317388324 | epot = -15.094073848202 | etot = -5.62847190776593 +272000 ekin = 4.30375505735806 | erot = 4.89315778304422 | epot = -14.8253847474981 | etot = -5.62847190709586 +273000 ekin = 4.15244061480226 | erot = 4.74862648123577 | epot = -14.5295390022984 | etot = -5.62847190626042 +274000 ekin = 4.01137482334719 | erot = 4.57896672456709 | epot = -14.2188134532273 | etot = -5.62847190531298 +275000 ekin = 3.87388872892913 | erot = 4.3895080579543 | epot = -13.8918687169958 | etot = -5.6284719301124 +276000 ekin = 3.70828148350437 | erot = 4.18975567950365 | epot = -13.5265090654718 | etot = -5.62847190246383 +277000 ekin = 3.74025187940247 | erot = 3.9889440521083 | epot = -13.3576678645683 | etot = -5.6284719330575 +278000 ekin = 3.74221760775476 | erot = 3.77038543692233 | epot = -13.141074947917 | etot = -5.62847190323991 +279000 ekin = 3.75220115766733 | erot = 3.55790331815025 | epot = -12.9385763794584 | etot = -5.62847190364078 +280000 ekin = 3.77561814014455 | erot = 3.35781654492889 | epot = -12.761906588381 | etot = -5.62847190330753 +281000 ekin = 3.81272927484615 | erot = 3.17409695196621 | epot = -12.615298129818 | etot = -5.62847190300567 +282000 ekin = 3.8650198803656 | erot = 3.00952640155287 | epot = -12.5030181842053 | etot = -5.62847190228687 +283000 ekin = 3.93628900406623 | erot = 2.86613168182149 | epot = -12.4308925881233 | etot = -5.62847190223561 +284000 ekin = 4.02702703049906 | erot = 2.74480306500276 | epot = -12.4003019978982 | etot = -5.62847190239635 +285000 ekin = 4.14139706639541 | erot = 2.64599110157975 | epot = -12.4158600691614 | etot = -5.62847190118625 +286000 ekin = 4.28525774917777 | erot = 2.5695076248925 | epot = -12.4832372763168 | etot = -5.62847190224656 +287000 ekin = 4.44987555795207 | erot = 2.51493810068279 | epot = -12.593285560952 | etot = -5.62847190231719 +288000 ekin = 4.63520922264523 | erot = 2.48100112555547 | epot = -12.7446822515429 | etot = -5.62847190334219 +289000 ekin = 4.83125797005403 | erot = 2.46527241539456 | epot = -12.9250022896833 | etot = -5.6284719042347 +290000 ekin = 5.02763799219358 | erot = 2.46542435681751 | epot = -13.1215342540964 | etot = -5.62847190508529 +291000 ekin = 5.21465468575785 | erot = 2.47913524144451 | epot = -13.3222618329661 | etot = -5.62847190576375 +292000 ekin = 5.38472348790201 | erot = 2.50416430328942 | epot = -13.5173596974294 | etot = -5.62847190623798 +293000 ekin = 5.53302487062945 | erot = 2.53823701976243 | epot = -13.6997337969532 | etot = -5.62847190656128 +294000 ekin = 5.65718701899543 | erot = 2.57877496352923 | epot = -13.8644338893352 | etot = -5.62847190681054 +295000 ekin = 5.75652780496729 | erot = 2.62269919784018 | epot = -14.0076989098362 | etot = -5.62847190702875 +296000 ekin = 5.83139499491568 | erot = 2.66652171228923 | epot = -14.1263886144125 | etot = -5.62847190720756 +297000 ekin = 5.882823563323 | erot = 2.70675614330057 | epot = -14.2180516139338 | etot = -5.62847190731017 +298000 ekin = 5.91239748765333 | erot = 2.74048494300737 | epot = -14.2813543379694 | etot = -5.62847190730872 +299000 ekin = 5.92208198046601 | erot = 2.76585299302064 | epot = -14.3164068806918 | etot = -5.62847190720516 +300000 ekin = 5.9139094201893 | erot = 2.78233336188598 | epot = -14.3247146891002 | etot = -5.62847190702494 +301000 ekin = 5.8896213351144 | erot = 2.79074353675919 | epot = -14.3088367786675 | etot = -5.62847190679387 +302000 ekin = 5.85048781421133 | erot = 2.79307875791735 | epot = -14.2720384786508 | etot = -5.62847190652211 +303000 ekin = 5.79743517877185 | erot = 2.79223225552608 | epot = -14.2181393405071 | etot = -5.62847190620919 +304000 ekin = 5.73124340760708 | erot = 2.79262915089302 | epot = -14.152344464163 | etot = -5.62847190566291 +305000 ekin = 5.65258268469947 | erot = 2.79940899091141 | epot = -14.0804635809917 | etot = -5.62847190538081 +306000 ekin = 5.56254653523144 | erot = 2.81503734235102 | epot = -14.0060557827401 | etot = -5.62847190515761 +307000 ekin = 5.46251129680771 | erot = 2.8407589238596 | epot = -13.9317421257007 | etot = -5.62847190503336 +308000 ekin = 5.35391293499841 | erot = 2.87633235163905 | epot = -13.8587171916691 | etot = -5.6284719050316 +309000 ekin = 5.23805007411562 | erot = 2.91996940722861 | epot = -13.7864913863792 | etot = -5.62847190503493 +310000 ekin = 5.1161387582238 | erot = 2.96880482959449 | epot = -13.7134154931036 | etot = -5.62847190528531 +311000 ekin = 4.98925852659244 | erot = 3.01839769775032 | epot = -13.6361281298098 | etot = -5.62847190546702 +312000 ekin = 4.85867326622229 | erot = 3.06421411592692 | epot = -13.5513592877705 | etot = -5.62847190562128 +313000 ekin = 4.72585112667392 | erot = 3.10236590329129 | epot = -13.4566889356282 | etot = -5.62847190566301 +314000 ekin = 4.5929342104636 | erot = 3.13002199528236 | epot = -13.3514281113021 | etot = -5.62847190555609 +315000 ekin = 4.46270669971744 | erot = 3.14588950386823 | epot = -13.2370681089026 | etot = -5.62847190531692 +316000 ekin = 4.33845457034406 | erot = 3.15016989317518 | epot = -13.1170963685036 | etot = -5.62847190498433 +317000 ekin = 4.22370149067494 | erot = 3.14429402986633 | epot = -12.9964674251473 | etot = -5.62847190460606 +318000 ekin = 4.12188681800985 | erot = 3.13056754977697 | epot = -12.8809262720118 | etot = -5.62847190422498 +319000 ekin = 4.03607214172158 | erot = 3.11184182786797 | epot = -12.7763858734595 | etot = -5.62847190386996 +320000 ekin = 3.96873641009138 | erot = 3.09128048611575 | epot = -12.6884887997592 | etot = -5.62847190355207 +321000 ekin = 3.92167797369667 | erot = 3.07226107993859 | epot = -12.6224109569052 | etot = -5.62847190326996 +322000 ekin = 3.89600971422886 | erot = 3.05833648374322 | epot = -12.5828181009992 | etot = -5.62847190302713 +323000 ekin = 3.89216326552237 | erot = 3.05323078720034 | epot = -12.5738659555586 | etot = -5.62847190283586 +324000 ekin = 3.90971752721021 | erot = 3.06065920137141 | epot = -12.5988486315804 | etot = -5.62847190299879 +325000 ekin = 3.94474197767314 | erot = 3.08325557842132 | epot = -12.6564694593425 | etot = -5.62847190324804 +326000 ekin = 3.99225791211577 | erot = 3.12131666195312 | epot = -12.74204647784 | etot = -5.62847190377106 +327000 ekin = 4.04715751818396 | erot = 3.1727757387251 | epot = -12.8484051614822 | etot = -5.6284719045731 +328000 ekin = 4.10306827948901 | erot = 3.23289809100399 | epot = -12.9644382760934 | etot = -5.62847190560038 +329000 ekin = 4.15294077796041 | erot = 3.29460254685698 | epot = -13.0760152314909 | etot = -5.62847190667349 +330000 ekin = 4.1904608637735 | erot = 3.34957314358157 | epot = -13.1685059148568 | etot = -5.62847190750169 +331000 ekin = 4.21187936703383 | erot = 3.38989153265768 | epot = -13.2302428076589 | etot = -5.62847190796742 +332000 ekin = 4.21589857652203 | erot = 3.41075094374301 | epot = -13.2551214281195 | etot = -5.62847190785443 +333000 ekin = 4.20485265998752 | erot = 3.41174399824678 | epot = -13.2450685654283 | etot = -5.628471907194 +334000 ekin = 4.18435368274816 | erot = 3.39692225044427 | epot = -13.2097478393505 | etot = -5.62847190615809 +335000 ekin = 4.16205455860123 | erot = 3.37367623594531 | epot = -13.1642026995331 | etot = -5.62847190498657 +336000 ekin = 4.14609491419202 | erot = 3.35093309666816 | epot = -13.1254999147641 | etot = -5.62847190390388 +337000 ekin = 4.14364358929798 | erot = 3.33736964606269 | epot = -13.1094851384318 | etot = -5.6284719030711 +338000 ekin = 4.15982493121391 | erot = 3.33968220643224 | epot = -13.1279790403763 | etot = -5.62847190273014 +339000 ekin = 4.19714166714036 | erot = 3.36120406394876 | epot = -13.1868176336954 | etot = -5.62847190260627 +340000 ekin = 4.25518474379064 | erot = 3.40394456534699 | epot = -13.2876012119366 | etot = -5.628471902799 +341000 ekin = 4.33079125357956 | erot = 3.46797257818277 | epot = -13.4272357350008 | etot = -5.62847190323849 +342000 ekin = 4.41854745256192 | erot = 3.55173943759763 | epot = -13.5987587940061 | etot = -5.62847190384659 +343000 ekin = 4.5115386483586 | erot = 3.65250494550388 | epot = -13.7925154984096 | etot = -5.6284719045471 +344000 ekin = 4.60219231315277 | erot = 3.76671918647586 | epot = -13.9973834048833 | etot = -5.62847190525472 +345000 ekin = 4.68312343517509 | erot = 3.89042211424083 | epot = -14.2020174553193 | etot = -5.6284719059034 +346000 ekin = 4.74786790537578 | erot = 4.01955036383248 | epot = -14.3958901756503 | etot = -5.628471906442 +347000 ekin = 4.79150376884344 | erot = 4.15019529883455 | epot = -14.570170974473 | etot = -5.62847190679502 +348000 ekin = 4.81117855584063 | erot = 4.27877359763513 | epot = -14.718424060525 | etot = -5.6284719070492 +349000 ekin = 4.80564918858235 | erot = 4.40205662691375 | epot = -14.8361777226639 | etot = -5.6284719071678 +350000 ekin = 4.77545945328399 | erot = 4.51714564004313 | epot = -14.9210770005203 | etot = -5.62847190719314 +351000 ekin = 4.72262273321761 | erot = 4.62116010887444 | epot = -14.9722547492962 | etot = -5.62847190720411 +352000 ekin = 4.65007958814115 | erot = 4.71078593019996 | epot = -14.989337425621 | etot = -5.62847190727985 +353000 ekin = 4.56109157465486 | erot = 4.7818033558294 | epot = -14.971366837947 | etot = -5.6284719074627 +354000 ekin = 4.45876151246803 | erot = 4.8289597964644 | epot = -14.9161932166554 | etot = -5.62847190772297 +355000 ekin = 4.34584612945877 | erot = 4.84663553107962 | epot = -14.8209535684629 | etot = -5.62847190792453 +356000 ekin = 4.22495470321376 | erot = 4.83038190908079 | epot = -14.6838085201839 | etot = -5.62847190788934 +357000 ekin = 4.09903296595215 | erot = 4.77873075093123 | epot = -14.5062356243656 | etot = -5.62847190748225 +358000 ekin = 3.97178667556377 | erot = 4.69444561049166 | epot = -14.2947041927644 | etot = -5.62847190670902 +359000 ekin = 3.84767298929744 | erot = 4.58431182213364 | epot = -14.0604567171835 | etot = -5.6284719057524 +360000 ekin = 3.73136439808791 | erot = 4.4574661315761 | epot = -13.817302434422 | etot = -5.62847190475798 +361000 ekin = 3.62758093165424 | erot = 4.3237906450543 | epot = -13.5798434807399 | etot = -5.62847190403139 +362000 ekin = 3.54294892306402 | erot = 4.19358097114648 | epot = -13.3650017978878 | etot = -5.62847190367727 +363000 ekin = 3.47837311690952 | erot = 4.07207692082501 | epot = -13.1789219412918 | etot = -5.6284719035573 +364000 ekin = 3.43225009805526 | erot = 3.96193194141973 | epot = -13.0226539430622 | etot = -5.62847190358719 +365000 ekin = 3.40198388462799 | erot = 3.86460642705559 | epot = -12.8950622153685 | etot = -5.62847190368494 +366000 ekin = 3.38451833851579 | erot = 3.78104622244878 | epot = -12.7940364647457 | etot = -5.62847190378114 +367000 ekin = 3.37682483157396 | erot = 3.71218000857552 | epot = -12.7174767439907 | etot = -5.62847190384127 +368000 ekin = 3.37625204137715 | erot = 3.65912147822917 | epot = -12.6638454234593 | etot = -5.628471903853 +369000 ekin = 3.380746367259 | erot = 3.62312680344518 | epot = -12.6323450745294 | etot = -5.62847190382522 +370000 ekin = 3.3889463669779 | erot = 3.60538856637072 | epot = -12.6228068371684 | etot = -5.62847190381979 +371000 ekin = 3.40011634059004 | erot = 3.60672333637875 | epot = -12.6353115807155 | etot = -5.62847190374667 +372000 ekin = 3.41430323561842 | erot = 3.62748920223738 | epot = -12.6702643415539 | etot = -5.62847190369808 +373000 ekin = 3.43217624794534 | erot = 3.66740997408251 | epot = -12.7280581255706 | etot = -5.62847190354274 +374000 ekin = 3.45538314685052 | erot = 3.7253207076594 | epot = -12.809175758137 | etot = -5.62847190362708 +375000 ekin = 3.48458983102283 | erot = 3.79950576965501 | epot = -12.9125675044332 | etot = -5.62847190375535 +376000 ekin = 3.51994630862302 | erot = 3.88772077540614 | epot = -13.036138987954 | etot = -5.62847190392486 +377000 ekin = 3.56162263238158 | erot = 3.98718032085896 | epot = -13.1772748573335 | etot = -5.62847190409292 +378000 ekin = 3.61009229017818 | erot = 4.09470007580354 | epot = -13.3332642702852 | etot = -5.62847190430351 +379000 ekin = 3.6662193925075 | erot = 4.20668278514851 | epot = -13.5013740820978 | etot = -5.62847190444178 +380000 ekin = 3.73222313433561 | erot = 4.31893025304286 | epot = -13.6796252922566 | etot = -5.62847190487811 +381000 ekin = 3.80656943721869 | erot = 4.42661769093369 | epot = -13.8616590336024 | etot = -5.62847190544999 +382000 ekin = 3.88594558524316 | erot = 4.52459411504536 | epot = -14.0390116063713 | etot = -5.62847190608281 +383000 ekin = 3.96695089997732 | erot = 4.60747433893913 | epot = -14.2028971456399 | etot = -5.62847190672346 +384000 ekin = 4.04619645065851 | erot = 4.66967915256757 | epot = -14.3443475105221 | etot = -5.62847190729599 +385000 ekin = 4.12092029135741 | erot = 4.70599192061983 | epot = -14.4553841196463 | etot = -5.62847190766905 +386000 ekin = 4.18945537161052 | erot = 4.71237691680779 | epot = -14.5303041965239 | etot = -5.62847190810561 +387000 ekin = 4.24770733743672 | erot = 4.6853187164418 | epot = -14.5614979619324 | etot = -5.62847190805387 +388000 ekin = 4.29400518231241 | erot = 4.62433064766082 | epot = -14.5468077376836 | etot = -5.62847190771033 +389000 ekin = 4.32973751034516 | erot = 4.53230747816488 | epot = -14.490516895674 | etot = -5.62847190716399 +390000 ekin = 4.35696496431934 | erot = 4.41432356916916 | epot = -14.3997604400568 | etot = -5.62847190656826 +391000 ekin = 4.37768888460328 | erot = 4.27672755002634 | epot = -14.2828883405661 | etot = -5.62847190593644 +392000 ekin = 4.39398588700305 | erot = 4.12625191226902 | epot = -14.1487097046515 | etot = -5.62847190537946 +393000 ekin = 4.40738241117814 | erot = 3.96936593197269 | epot = -14.0052202479737 | etot = -5.62847190482285 +394000 ekin = 4.41937568155273 | erot = 3.81285278688638 | epot = -13.8607003731014 | etot = -5.62847190466234 +395000 ekin = 4.429887681643 | erot = 3.66065946576785 | epot = -13.7190190519414 | etot = -5.62847190453055 +396000 ekin = 4.43847476589413 | erot = 3.51525603215846 | epot = -13.5822027024437 | etot = -5.6284719043911 +397000 ekin = 4.44517728397444 | erot = 3.37891512777923 | epot = -13.4525643159698 | etot = -5.62847190421616 +398000 ekin = 4.45064950026545 | erot = 3.25392386318522 | epot = -13.3330452674466 | etot = -5.62847190399591 +399000 ekin = 4.45613851378025 | erot = 3.14269651880886 | epot = -13.2273069363872 | etot = -5.62847190379807 +400000 ekin = 4.46297608306431 | erot = 3.04745583064105 | epot = -13.1389038172501 | etot = -5.62847190354471 +401000 ekin = 4.47275546002442 | erot = 2.97053701409529 | epot = -13.0717643774788 | etot = -5.62847190335911 +402000 ekin = 4.48672336701788 | erot = 2.91396522578301 | epot = -13.029160496141 | etot = -5.62847190334015 +403000 ekin = 4.50482841073211 | erot = 2.87870251807445 | epot = -13.0120028324215 | etot = -5.62847190361493 +404000 ekin = 4.524843257315 | erot = 2.86379686212345 | epot = -13.0171120236897 | etot = -5.6284719042513 +405000 ekin = 4.54178669954638 | erot = 2.8653512056657 | epot = -13.0356098106887 | etot = -5.62847190547664 +406000 ekin = 4.54812186978994 | erot = 2.8756562345168 | epot = -13.0522500109031 | etot = -5.62847190659635 +407000 ekin = 4.53567765664406 | erot = 2.88781666331989 | epot = -13.0519662273854 | etot = -5.62847190742146 +408000 ekin = 4.49806839875085 | erot = 2.89717319273749 | epot = -13.0237134991376 | etot = -5.62847190764926 +409000 ekin = 4.43289041828323 | erot = 2.9029317342836 | epot = -12.9642940598422 | etot = -5.62847190727535 +410000 ekin = 4.34222243514944 | erot = 2.90784571762389 | epot = -12.8785400593187 | etot = -5.62847190654535 +411000 ekin = 4.23122328985304 | erot = 2.91632332328884 | epot = -12.7760185189366 | etot = -5.62847190579472 +412000 ekin = 4.10591302472356 | erot = 2.93234263224213 | epot = -12.6667275622006 | etot = -5.62847190523494 +413000 ekin = 3.97147909139366 | erot = 2.95826875335732 | epot = -12.5582197496564 | etot = -5.62847190490539 +414000 ekin = 3.83169645331895 | erot = 2.99487215437993 | epot = -12.4550405124416 | etot = -5.62847190474269 +415000 ekin = 3.68915556889422 | erot = 3.04191716150965 | epot = -12.3595446350688 | etot = -5.62847190466496 +416000 ekin = 3.54575553260147 | erot = 3.09878213610582 | epot = -12.2730095733191 | etot = -5.62847190461177 +417000 ekin = 3.40315271148973 | erot = 3.16484246788968 | epot = -12.1964670839311 | etot = -5.62847190455169 +418000 ekin = 3.26306253875921 | erot = 3.23960054551429 | epot = -12.1311349887461 | etot = -5.62847190447262 +419000 ekin = 3.12743539448628 | erot = 3.32265867808808 | epot = -12.0785659769468 | etot = -5.62847190437241 +420000 ekin = 2.99854685250536 | erot = 3.41362396343085 | epot = -12.0406427201918 | etot = -5.62847190425557 +421000 ekin = 2.87901712494606 | erot = 3.5119788037687 | epot = -12.0194678328506 | etot = -5.62847190413584 +422000 ekin = 2.77174596054379 | erot = 3.61690112201243 | epot = -12.0171189865972 | etot = -5.62847190404102 +423000 ekin = 2.67973794666689 | erot = 3.72700827484235 | epot = -12.0352181255237 | etot = -5.62847190401442 +424000 ekin = 2.60579870930555 | erot = 3.84002717526432 | epot = -12.074297788682 | etot = -5.62847190411217 +425000 ekin = 2.55208954529187 | erot = 3.95244167891433 | epot = -12.1330031286045 | etot = -5.62847190439832 +426000 ekin = 2.51954653046236 | erot = 4.05920212805388 | epot = -12.2072205634457 | etot = -5.62847190492948 +427000 ekin = 2.50725893892059 | erot = 4.15363681828261 | epot = -12.2893676629178 | etot = -5.62847190571456 +428000 ekin = 2.51210485176412 | erot = 4.22782399612785 | epot = -12.3684007545411 | etot = -5.62847190664909 +429000 ekin = 2.52911833234268 | erot = 4.27377369071121 | epot = -12.4313639305338 | etot = -5.62847190747988 +430000 ekin = 2.55284926702148 | erot = 4.28551618825896 | epot = -12.4668373631688 | etot = -5.6284719078884 +431000 ekin = 2.57924139421313 | erot = 4.26142412036458 | epot = -12.4691374222602 | etot = -5.62847190768247 +432000 ekin = 2.60692475468281 | erot = 4.20541068246078 | epot = -12.4408073440803 | etot = -5.62847190693669 +433000 ekin = 2.63712842984009 | erot = 4.12604912501212 | epot = -12.3916494607877 | etot = -5.62847190593547 +434000 ekin = 2.67245542243098 | erot = 4.03405948921194 | epot = -12.3349868166311 | etot = -5.62847190498821 +435000 ekin = 2.71543854641988 | erot = 3.93961255970513 | epot = -12.2835230104087 | etot = -5.62847190428369 +436000 ekin = 2.76760991343117 | erot = 3.85063248522731 | epot = -12.2467143025347 | etot = -5.62847190387622 +437000 ekin = 2.82920515673023 | erot = 3.77223859649696 | epot = -12.2299156569534 | etot = -5.62847190372624 +438000 ekin = 2.89929820059969 | erot = 3.70707509974139 | epot = -12.2348452041086 | etot = -5.62847190376755 +439000 ekin = 2.97609334156257 | erot = 3.65590372387851 | epot = -12.2604689693811 | etot = -5.62847190394 +440000 ekin = 3.0572090661351 | erot = 3.61815200782515 | epot = -12.3038329781603 | etot = -5.62847190420003 +441000 ekin = 3.13989672829312 | erot = 3.5923230239825 | epot = -12.360691656793 | etot = -5.62847190451741 +442000 ekin = 3.2211992751893 | erot = 3.57626892518592 | epot = -12.4259401052482 | etot = -5.62847190487303 +443000 ekin = 3.29807867302227 | erot = 3.56737972994689 | epot = -12.4939303082158 | etot = -5.62847190524664 +444000 ekin = 3.36753883944179 | erot = 3.56276348926254 | epot = -12.5587742343224 | etot = -5.62847190561804 +445000 ekin = 3.42676046581367 | erot = 3.55942025918075 | epot = -12.6146526309594 | etot = -5.62847190596496 +446000 ekin = 3.47324383647347 | erot = 3.55443462308445 | epot = -12.6561503658264 | etot = -5.62847190626847 +447000 ekin = 3.50497354376933 | erot = 3.54511419619531 | epot = -12.6785596464708 | etot = -5.62847190650619 +448000 ekin = 3.52056213084159 | erot = 3.5297410071025 | epot = -12.678775044464 | etot = -5.62847190651992 +449000 ekin = 3.51939696591908 | erot = 3.50705904511348 | epot = -12.6549279176377 | etot = -5.6284719066051 +450000 ekin = 3.50164536054644 | erot = 3.47565071066506 | epot = -12.605767977811 | etot = -5.62847190659949 +451000 ekin = 3.46824790708968 | erot = 3.434721512032 | epot = -12.5314413256229 | etot = -5.62847190650123 +452000 ekin = 3.42090312737986 | erot = 3.38414558730049 | epot = -12.433520620992 | etot = -5.62847190631168 +453000 ekin = 3.36201791829813 | erot = 3.32449206046166 | epot = -12.3149818847957 | etot = -5.62847190603594 +454000 ekin = 3.29463316061968 | erot = 3.2570173981978 | epot = -12.1801224645013 | etot = -5.62847190568382 +455000 ekin = 3.22233274900136 | erot = 3.18360703277462 | epot = -12.034411687045 | etot = -5.62847190526907 +456000 ekin = 3.14914248629959 | erot = 3.10666992198597 | epot = -11.884284313096 | etot = -5.62847190481048 +457000 ekin = 3.07939737174129 | erot = 3.02894564058933 | epot = -11.7368149166696 | etot = -5.62847190433899 +458000 ekin = 3.01756413268935 | erot = 2.95322108562861 | epot = -11.5992571221695 | etot = -5.62847190385151 +459000 ekin = 2.96810632524382 | erot = 2.88249754736357 | epot = -11.4790757760119 | etot = -5.62847190340455 +460000 ekin = 2.93513889003322 | erot = 2.81955267521 | epot = -11.3831634682776 | etot = -5.6284719030344 +461000 ekin = 2.92205746388576 | erot = 2.76669234907988 | epot = -11.3172217157448 | etot = -5.62847190277913 +462000 ekin = 2.93114290150317 | erot = 2.72556812595781 | epot = -11.2851829301332 | etot = -5.62847190267221 +463000 ekin = 2.96319319680066 | erot = 2.69703193761399 | epot = -11.2886970371507 | etot = -5.62847190273605 +464000 ekin = 3.01726238568611 | erot = 2.68105615130189 | epot = -11.326790439963 | etot = -5.62847190297497 +465000 ekin = 3.09058398932049 | erot = 2.67674994759099 | epot = -11.3958058402812 | etot = -5.62847190336969 +466000 ekin = 3.17872270900206 | erot = 2.68248866700377 | epot = -11.4896832798861 | etot = -5.62847190388032 +467000 ekin = 3.27594114496115 | erot = 2.69614045585657 | epot = -11.6005535052724 | etot = -5.62847190445465 +468000 ekin = 3.37571282133917 | erot = 2.7153402624028 | epot = -11.7195249887813 | etot = -5.62847190503931 +469000 ekin = 3.47128178262938 | erot = 2.73774679763355 | epot = -11.8375004858527 | etot = -5.62847190558975 +470000 ekin = 3.55617737699295 | erot = 2.76123628661555 | epot = -11.9458855696824 | etot = -5.62847190607386 +471000 ekin = 3.6246330939994 | erot = 2.78402790004091 | epot = -12.0371329005091 | etot = -5.62847190646883 +472000 ekin = 3.67190559892769 | erot = 2.80477124778906 | epot = -12.1051487534733 | etot = -5.62847190675652 +473000 ekin = 3.69451868441339 | erot = 2.82263116141129 | epot = -12.1456217527447 | etot = -5.62847190691997 +474000 ekin = 3.690457463319 | erot = 2.83737882568697 | epot = -12.1563081959514 | etot = -5.62847190694547 +475000 ekin = 3.65932116351354 | erot = 2.84946541726914 | epot = -12.1372584876075 | etot = -5.62847190682481 +476000 ekin = 3.60242486139365 | erot = 2.86004016498472 | epot = -12.0909369329381 | etot = -5.62847190655976 +477000 ekin = 3.52282746240941 | erot = 2.87088465735228 | epot = -12.0221840259233 | etot = -5.62847190616159 +478000 ekin = 3.42525452631152 | erot = 2.88424967269603 | epot = -11.9379761046733 | etot = -5.62847190566571 +479000 ekin = 3.31588349740451 | erot = 2.90254646895417 | epot = -11.8469018714746 | etot = -5.62847190511589 +480000 ekin = 3.20192949247412 | erot = 2.92801081389738 | epot = -11.7584122109498 | etot = -5.62847190457828 +481000 ekin = 3.09102106842349 | erot = 2.962275100393 | epot = -11.68176807295 | etot = -5.6284719041335 +482000 ekin = 2.99039932402913 | erot = 3.00590839367439 | epot = -11.6247796215674 | etot = -5.62847190386392 +483000 ekin = 2.90605693346212 | erot = 3.0579980296226 | epot = -11.5925268669205 | etot = -5.62847190383583 +484000 ekin = 2.84200171526081 | erot = 3.11586840861443 | epot = -11.586342027954 | etot = -5.62847190407872 +485000 ekin = 2.81072036469033 | erot = 3.03665546470463 | epot = -11.4758477219315 | etot = -5.62847189253652 +486000 ekin = 2.99172671784441 | erot = 2.89028588609549 | epot = -11.5104845146674 | etot = -5.6284719107275 +487000 ekin = 3.04661020883305 | erot = 2.89516257154732 | epot = -11.5702446860141 | etot = -5.62847190563374 +488000 ekin = 3.02813445461909 | erot = 2.91755814175032 | epot = -11.5741645019042 | etot = -5.62847190553475 +489000 ekin = 3.0291817318923 | erot = 2.94703274342082 | epot = -11.6046863809146 | etot = -5.62847190560147 +490000 ekin = 3.04920929974356 | erot = 2.98299921438345 | epot = -11.6606804199472 | etot = -5.62847190582018 +491000 ekin = 3.08564623420881 | erot = 3.02458607701207 | epot = -11.7387042173395 | etot = -5.62847190611864 +492000 ekin = 3.13426650213357 | erot = 3.07113014036676 | epot = -11.8338685489377 | etot = -5.62847190643739 +493000 ekin = 3.19024782354288 | erot = 3.12246736374614 | epot = -11.9411870939343 | etot = -5.62847190664525 +494000 ekin = 3.24418110399159 | erot = 3.17757093523865 | epot = -12.0502240477464 | etot = -5.62847200851614 +495000 ekin = 3.12930691881805 | erot = 3.12025770000067 | epot = -11.8780365336473 | etot = -5.62847191482857 +496000 ekin = 3.38154400856943 | erot = 3.12702216680609 | epot = -12.1370381395841 | etot = -5.62847196420855 +497000 ekin = 3.5379633430085 | erot = 3.2134524018408 | epot = -12.3798876660854 | etot = -5.62847192123606 +498000 ekin = 3.54725242242046 | erot = 3.31274815694437 | epot = -12.4884725006184 | etot = -5.62847192125361 +499000 ekin = 3.54686752390257 | erot = 3.42936350671392 | epot = -12.6047029519614 | etot = -5.62847192134493 +500000 ekin = 3.53611629142107 | erot = 3.5621447184912 | epot = -12.7267329314238 | etot = -5.62847192151152 +501000 ekin = 3.51474019582421 | erot = 3.7083124006301 | epot = -12.8515245182113 | etot = -5.62847192175698 +502000 ekin = 3.48291543615832 | erot = 3.86351597858801 | epot = -12.9749033367362 | etot = -5.62847192198988 +503000 ekin = 3.44167367983497 | erot = 4.02200657195978 | epot = -13.0921521741415 | etot = -5.62847192234678 +504000 ekin = 3.3916656193754 | erot = 4.17733332043199 | epot = -13.1974708625473 | etot = -5.6284719227399 +505000 ekin = 3.33344269450503 | erot = 4.32266370128013 | epot = -13.2845783189161 | etot = -5.62847192313095 +506000 ekin = 3.26726906279279 | erot = 4.45157764164499 | epot = -13.347318627836 | etot = -5.62847192339819 +507000 ekin = 3.19388361649229 | erot = 4.55898983229981 | epot = -13.3813453722761 | etot = -5.62847192348402 +508000 ekin = 3.1146272404848 | erot = 4.64207406472587 | epot = -13.3851732285439 | etot = -5.62847192333327 +509000 ekin = 3.03154551889222 | erot = 4.70083202644274 | epot = -13.3608494682894 | etot = -5.62847192295445 +510000 ekin = 2.94513058610523 | erot = 4.73730594222444 | epot = -13.3109084508144 | etot = -5.62847192248476 +511000 ekin = 2.85640718493158 | erot = 4.75516581382911 | epot = -13.2400449206807 | etot = -5.62847192192004 +512000 ekin = 2.7685448252352 | erot = 4.75962991523576 | epot = -13.1566466618343 | etot = -5.62847192136329 +513000 ekin = 2.68465921481286 | erot = 4.75599513194568 | epot = -13.0691262676556 | etot = -5.62847192089705 +514000 ekin = 2.60745568312153 | erot = 4.74870168660043 | epot = -12.9846292903035 | etot = -5.62847192058154 +515000 ekin = 2.53899080261884 | erot = 4.74082869238916 | epot = -12.908291415412 | etot = -5.62847192040399 +516000 ekin = 2.48057862894501 | erot = 4.73416754063572 | epot = -12.8432180899358 | etot = -5.62847192035506 +517000 ekin = 2.43281299018052 | erot = 4.72933651073029 | epot = -12.7906214213124 | etot = -5.62847192040158 +518000 ekin = 2.39567246198618 | erot = 4.72611868195944 | epot = -12.7502630644488 | etot = -5.6284719205032 +519000 ekin = 2.36868008075511 | erot = 4.72386163460508 | epot = -12.7210136359791 | etot = -5.6284719206189 +520000 ekin = 2.3510906803018 | erot = 4.72186744280268 | epot = -12.7014300438176 | etot = -5.62847192071307 +521000 ekin = 2.34207426122853 | erot = 4.71970227704795 | epot = -12.690248459041 | etot = -5.62847192076452 +522000 ekin = 2.3408585839593 | erot = 4.717351137329 | epot = -12.6866816420599 | etot = -5.62847192077156 +523000 ekin = 2.34541603964687 | erot = 4.65571671275286 | epot = -12.62960468288 | etot = -5.62847193048032 +524000 ekin = 2.39460269537327 | erot = 4.5440923968237 | epot = -12.5671670124743 | etot = -5.6284719202773 +525000 ekin = 2.51755565343829 | erot = 4.49060445329404 | epot = -12.6366320324554 | etot = -5.6284719257231 +526000 ekin = 2.63891940338083 | erot = 4.49670026133261 | epot = -12.7640916024971 | etot = -5.62847193778366 +527000 ekin = 2.68130557079429 | erot = 4.50503337382341 | epot = -12.81481087471 | etot = -5.62847193009234 +528000 ekin = 2.71450795012238 | erot = 4.51098798635674 | epot = -12.8539678666714 | etot = -5.62847193019227 +529000 ekin = 2.74727192396273 | erot = 4.51402301148384 | epot = -12.8897668657089 | etot = -5.6284719302623 +530000 ekin = 2.77952118316763 | erot = 4.51256666257441 | epot = -12.9205597760307 | etot = -5.62847193028861 +531000 ekin = 2.81130699781853 | erot = 4.50555264770735 | epot = -12.9453315757932 | etot = -5.62847193026728 +532000 ekin = 2.84274553230611 | erot = 4.49253106983451 | epot = -12.9637485323479 | etot = -5.62847193020728 +533000 ekin = 2.87393313772675 | erot = 4.47361780235876 | epot = -12.9760228702139 | etot = -5.62847193012842 +534000 ekin = 2.90486933810437 | erot = 4.4492884461776 | epot = -12.982629714336 | etot = -5.62847193005404 +535000 ekin = 2.93541519867713 | erot = 4.42010482065887 | epot = -12.983991949336 | etot = -5.62847192999997 +536000 ekin = 2.96529830149696 | erot = 4.38649798395868 | epot = -12.9802682154263 | etot = -5.62847192997066 +537000 ekin = 2.9941546715244 | erot = 4.34867665836289 | epot = -12.9713032598383 | etot = -5.62847192995098 +538000 ekin = 3.02158801650267 | erot = 4.30669342609435 | epot = -12.9567533725476 | etot = -5.62847192995063 +539000 ekin = 3.04722844373896 | erot = 4.26048951904726 | epot = -12.9361898927328 | etot = -5.62847192994659 +540000 ekin = 3.07077963643902 | erot = 4.21000980478417 | epot = -12.9092613711529 | etot = -5.62847192992969 +541000 ekin = 3.09204730616454 | erot = 4.15535061585166 | epot = -12.8758698519111 | etot = -5.62847192989485 +542000 ekin = 3.11094831332973 | erot = 4.09682671838095 | epot = -12.8362469615525 | etot = -5.62847192984182 +543000 ekin = 3.12750284882097 | erot = 4.03499383130383 | epot = -12.7909686098982 | etot = -5.62847192977342 +544000 ekin = 3.14181233917186 | erot = 3.9706269261982 | epot = -12.7409111950686 | etot = -5.6284719296985 +545000 ekin = 3.15402369277355 | erot = 3.9046220841584 | epot = -12.6871177065573 | etot = -5.62847192962532 +546000 ekin = 3.16427777376567 | erot = 3.8380946572635 | epot = -12.6308443605863 | etot = -5.62847192955709 +547000 ekin = 3.17263245314417 | erot = 3.7724854223622 | epot = -12.5735898050362 | etot = -5.62847192952988 +548000 ekin = 3.17905114127017 | erot = 3.70842416474136 | epot = -12.5159472355486 | etot = -5.62847192953704 +549000 ekin = 3.18335924851677 | erot = 3.646194434218 | epot = -12.4580256122719 | etot = -5.62847192953711 +550000 ekin = 3.18506506659257 | erot = 3.58603484427266 | epot = -12.3995718405164 | etot = -5.62847192965112 +551000 ekin = 3.18354118865646 | erot = 3.52751972613024 | epot = -12.3395328445766 | etot = -5.62847192978987 +552000 ekin = 3.17814056099685 | erot = 3.46973317227459 | epot = -12.2763456632029 | etot = -5.62847192993142 +553000 ekin = 3.16816249047943 | erot = 3.4118771629193 | epot = -12.2085115834413 | etot = -5.62847193004256 +554000 ekin = 3.152974640569 | erot = 3.35363386891104 | epot = -12.1350804395661 | etot = -5.62847193008603 +555000 ekin = 3.13218065543358 | erot = 3.29554931590148 | epot = -12.0562019013624 | etot = -5.62847193002736 +556000 ekin = 3.10581995744964 | erot = 3.23932890453177 | epot = -11.9736207918255 | etot = -5.62847192984405 +557000 ekin = 3.07457883900136 | erot = 3.18795403306235 | epot = -11.8910048015923 | etot = -5.62847192952859 +558000 ekin = 3.0399826265664 | erot = 3.14553707334498 | epot = -11.8139916290184 | etot = -5.62847192910703 +559000 ekin = 3.00450378989002 | erot = 3.1169371283537 | epot = -11.7499128468228 | etot = -5.62847192857912 +560000 ekin = 2.97145203627554 | erot = 3.10758181984466 | epot = -11.7075057841409 | etot = -5.62847192802067 +561000 ekin = 2.94451934107631 | erot = 3.12267269752084 | epot = -11.6956639661595 | etot = -5.62847192756238 +562000 ekin = 2.92714140963741 | erot = 3.16633554920152 | epot = -11.7219488860852 | etot = -5.62847192724623 +563000 ekin = 2.9220614763248 | erot = 3.24077054351229 | epot = -11.7913039470345 | etot = -5.62847192719737 +564000 ekin = 2.93031627661537 | erot = 3.34563410952266 | epot = -11.904422313636 | etot = -5.62847192749801 +565000 ekin = 2.95068712298472 | erot = 3.47751232959147 | epot = -12.0566713807284 | etot = -5.62847192815217 +566000 ekin = 2.97962685527569 | erot = 3.62985521352484 | epot = -12.2379539979236 | etot = -5.62847192912305 +567000 ekin = 3.01171593581948 | erot = 3.79324477334104 | epot = -12.4334326394742 | etot = -5.6284719303137 +568000 ekin = 3.04054477454128 | erot = 3.95610049169994 | epot = -12.6251171978273 | etot = -5.62847193158611 +569000 ekin = 3.05981811086283 | erot = 4.10576505731969 | epot = -12.7940551009638 | etot = -5.62847193278128 +570000 ekin = 3.06446758305144 | erot = 4.22987220708192 | epot = -12.922811723873 | etot = -5.62847193373966 +571000 ekin = 3.05159191048677 | erot = 4.31782950105469 | epot = -12.9978933458657 | etot = -5.62847193432422 +572000 ekin = 3.02108996846969 | erot = 4.36217384040604 | epot = -13.0117357433222 | etot = -5.62847193444643 +573000 ekin = 2.97589592653743 | erot = 4.35953364445579 | epot = -12.9639015050781 | etot = -5.62847193408484 +574000 ekin = 2.9217726095476 | erot = 4.31098813645812 | epot = -12.8612326793025 | etot = -5.62847193329677 +575000 ekin = 2.86675845152662 | erot = 4.22206447601689 | epot = -12.7172948575799 | etot = -5.62847193003638 +576000 ekin = 2.82238695050776 | erot = 4.11002108698041 | epot = -12.5608799670038 | etot = -5.62847192951559 +577000 ekin = 2.79586021294431 | erot = 3.98405314231564 | epot = -12.4083852843453 | etot = -5.62847192908532 +578000 ekin = 2.7906267865537 | erot = 3.84816173897867 | epot = -12.2672604543784 | etot = -5.62847192884604 +579000 ekin = 2.80727876771314 | erot = 3.70630768395844 | epot = -12.1420583805015 | etot = -5.6284719288299 +580000 ekin = 2.84308800290578 | erot = 3.56147502220943 | epot = -12.033034954412 | etot = -5.62847192929679 +581000 ekin = 2.89275945174584 | erot = 3.4167770803592 | epot = -11.9380084614761 | etot = -5.62847192937104 +582000 ekin = 2.94948274103276 | erot = 3.2785263562891 | epot = -11.8564810267625 | etot = -5.62847192944067 +583000 ekin = 3.00600312784595 | erot = 3.15339507865486 | epot = -11.7878701359251 | etot = -5.62847192942433 +584000 ekin = 3.05615870305645 | erot = 3.04800743031942 | epot = -11.7326380626758 | etot = -5.62847192929997 +585000 ekin = 3.09596263910765 | erot = 2.96828908152132 | epot = -11.6927236497189 | etot = -5.6284719290899 +586000 ekin = 3.1240729820118 | erot = 2.91878541589529 | epot = -11.6713303267329 | etot = -5.62847192882581 +587000 ekin = 3.14174614222812 | erot = 2.90225430094425 | epot = -11.6724723717087 | etot = -5.62847192853628 +588000 ekin = 3.1524003162434 | erot = 2.91960613645308 | epot = -11.7004783809564 | etot = -5.62847192825996 +589000 ekin = 3.16081808259293 | erot = 2.97006448177757 | epot = -11.7593544924097 | etot = -5.62847192803921 +590000 ekin = 3.17204827388567 | erot = 3.05134069932488 | epot = -11.8518609011252 | etot = -5.62847192791469 +591000 ekin = 3.19150299843264 | erot = 3.16015018738911 | epot = -11.9801251138133 | etot = -5.6284719279916 +592000 ekin = 3.22264872307499 | erot = 3.29204057523907 | epot = -12.1431612266306 | etot = -5.62847192831653 +593000 ekin = 3.26585695468827 | erot = 3.44092346946795 | epot = -12.3352523530142 | etot = -5.62847192885796 +594000 ekin = 3.31918005201003 | erot = 3.59965335610763 | epot = -12.5473053376812 | etot = -5.62847192956349 +595000 ekin = 3.37897127087938 | erot = 3.76045843951374 | epot = -12.7679016406818 | etot = -5.62847193028864 +596000 ekin = 3.43824068583499 | erot = 3.91359738335248 | epot = -12.9803100018114 | etot = -5.62847193262389 +597000 ekin = 3.48744876802532 | erot = 4.04782437870026 | epot = -13.1637450799831 | etot = -5.62847193325755 +598000 ekin = 3.52187002174033 | erot = 4.1569858043421 | epot = -13.3073277596942 | etot = -5.62847193361181 +599000 ekin = 3.53831455075583 | erot = 4.23767846718814 | epot = -13.4044649516274 | etot = -5.62847193368348 +600000 ekin = 3.53510970432726 | erot = 4.28920847112016 | epot = -13.452790108963 | etot = -5.62847193351559 +601000 ekin = 3.51191041819736 | erot = 4.31320178201164 | epot = -13.4535841333868 | etot = -5.62847193317776 +602000 ekin = 3.46937521147322 | erot = 4.31295152745267 | epot = -13.4107986716704 | etot = -5.62847193274446 +603000 ekin = 3.40882221241426 | erot = 4.29270411933321 | epot = -13.3299982640245 | etot = -5.62847193227706 +604000 ekin = 3.33194570981526 | erot = 4.25705245868206 | epot = -13.2174701003137 | etot = -5.62847193181633 +605000 ekin = 3.24062643786331 | erot = 4.21052248041457 | epot = -13.0796208496601 | etot = -5.62847193138225 +606000 ekin = 3.13683319323927 | erot = 4.15735875798811 | epot = -12.9226638822062 | etot = -5.62847193097882 +607000 ekin = 3.02259481107608 | erot = 4.10146703774399 | epot = -12.7525337794202 | etot = -5.62847193060012 +608000 ekin = 2.90001652258154 | erot = 4.04645475157649 | epot = -12.574943204394 | etot = -5.62847193023597 +609000 ekin = 2.77131728805922 | erot = 3.99571460781224 | epot = -12.3955038257476 | etot = -5.62847192987615 +610000 ekin = 2.63886938888048 | erot = 3.95250622990976 | epot = -12.2198475483046 | etot = -5.62847192951437 +611000 ekin = 2.50524882247892 | erot = 3.92003293777695 | epot = -12.0537536891167 | etot = -5.62847192886078 +612000 ekin = 2.37382087279007 | erot = 3.90218869853792 | epot = -11.9044814998599 | etot = -5.62847192853195 +613000 ekin = 2.24769613360656 | erot = 3.90186788749861 | epot = -11.7780359493281 | etot = -5.62847192822294 +614000 ekin = 2.12975142860572 | erot = 3.92103062115479 | epot = -11.6792539777365 | etot = -5.62847192797597 +615000 ekin = 2.02283676461716 | erot = 3.96080056830067 | epot = -11.6121092607438 | etot = -5.62847192782593 +616000 ekin = 1.92967019041878 | erot = 4.02099162186615 | epot = -11.579133740091 | etot = -5.62847192780604 +617000 ekin = 1.85273791857026 | erot = 4.09974474408036 | epot = -11.5809545905959 | etot = -5.62847192794533 +618000 ekin = 1.79420296290766 | erot = 4.19322703626905 | epot = -11.6159019274337 | etot = -5.62847192825703 +619000 ekin = 1.75583197424195 | erot = 4.29552606651499 | epot = -11.6798299694835 | etot = -5.62847192872651 +620000 ekin = 1.73895870094446 | erot = 4.39891672379093 | epot = -11.7663473540351 | etot = -5.62847192929971 +621000 ekin = 1.74449834712895 | erot = 4.49462250669986 | epot = -11.8675927837139 | etot = -5.62847192988505 +622000 ekin = 1.77300875725232 | erot = 4.57403518095986 | epot = -11.9755158685887 | etot = -5.62847193037655 +623000 ekin = 1.82476626665333 | erot = 4.63011744399526 | epot = -12.0833556413381 | etot = -5.62847193068951 +624000 ekin = 1.89980556096372 | erot = 4.65854151397894 | epot = -12.1868190057356 | etot = -5.62847193079293 +625000 ekin = 1.99788931008649 | erot = 4.65817060165253 | epot = -12.2845318424541 | etot = -5.6284719307151 +626000 ekin = 2.11841939009616 | erot = 4.63077870087959 | epot = -12.3776700214989 | etot = -5.62847193052312 +627000 ekin = 2.26034340502548 | erot = 4.58024268390528 | epot = -12.4690580192171 | etot = -5.62847193028638 +628000 ekin = 2.42211143985386 | erot = 4.51161612045591 | epot = -12.5621994903691 | etot = -5.6284719300593 +629000 ekin = 2.60047669415179 | erot = 4.43316974500275 | epot = -12.6621183685534 | etot = -5.62847192939883 +630000 ekin = 2.7503574900296 | erot = 4.3100390573783 | epot = -12.6888685131096 | etot = -5.62847196570167 +631000 ekin = 2.81471524142744 | erot = 4.11774535981825 | epot = -12.560932537004 | etot = -5.6284719357583 +632000 ekin = 2.95867552219892 | erot = 4.07926707204035 | epot = -12.6664145271043 | etot = -5.62847193286502 +633000 ekin = 3.21010693597188 | erot = 4.20581326818235 | epot = -13.0443921662251 | etot = -5.62847196207084 +634000 ekin = 3.41641131498702 | erot = 4.25928215922315 | epot = -13.3041654105749 | etot = -5.62847193636469 +635000 ekin = 3.57385274074614 | erot = 4.24018711593412 | epot = -13.4425117938152 | etot = -5.62847193713496 +636000 ekin = 3.71894531192207 | erot = 4.21896102694803 | epot = -13.5663782768412 | etot = -5.62847193797114 +637000 ekin = 3.84555962848383 | erot = 4.19009538983304 | epot = -13.6641269569835 | etot = -5.62847193866661 +638000 ekin = 3.94874232725405 | erot = 4.14881281916048 | epot = -13.72602708545 | etot = -5.62847193903547 +639000 ekin = 4.02564653203983 | erot = 4.09271382108853 | epot = -13.7468322921298 | etot = -5.62847193900142 +640000 ekin = 4.07582551371721 | erot = 4.02260436107351 | epot = -13.7269018134047 | etot = -5.628471938614 +641000 ekin = 4.10019063769985 | erot = 3.94203419554565 | epot = -13.6706967717062 | etot = -5.62847193846072 +642000 ekin = 4.09923586000013 | erot = 3.85569636498804 | epot = -13.5834041628699 | etot = -5.6284719378817 +643000 ekin = 4.07616079985079 | erot = 3.76850329621968 | epot = -13.4731360334278 | etot = -5.62847193735732 +644000 ekin = 4.03483546311363 | erot = 3.68428538400513 | epot = -13.3475927840616 | etot = -5.62847193694285 +645000 ekin = 3.97939693539872 | erot = 3.60521279235852 | epot = -13.2130816643787 | etot = -5.62847193662148 +646000 ekin = 3.91424157398736 | erot = 3.53197746505452 | epot = -13.0746909753807 | etot = -5.62847193633883 +647000 ekin = 3.84412108358933 | erot = 3.46430751165856 | epot = -12.9369005314278 | etot = -5.62847193617996 +648000 ekin = 3.77442093454335 | erot = 3.40030625090033 | epot = -12.8031991213061 | etot = -5.62847193586241 +649000 ekin = 3.71064844406707 | erot = 3.33902116852718 | epot = -12.6781415481349 | etot = -5.62847193554064 +650000 ekin = 3.65777288966146 | erot = 3.28036981753718 | epot = -12.5666146424668 | etot = -5.62847193526817 +651000 ekin = 3.61962254756271 | erot = 3.22458240428293 | epot = -12.4726768869373 | etot = -5.62847193509165 +652000 ekin = 3.5983886698494 | erot = 3.17201593039475 | epot = -12.3988765352733 | etot = -5.62847193502919 +653000 ekin = 3.59447660063664 | erot = 3.12302902486399 | epot = -12.3459775605649 | etot = -5.62847193506423 +654000 ekin = 3.60674141926213 | erot = 3.07797678372087 | epot = -12.3131901381398 | etot = -5.62847193515675 +655000 ekin = 3.63298841319899 | erot = 3.03728497083513 | epot = -12.298745319302 | etot = -5.62847193526783 +656000 ekin = 3.67052655538393 | erot = 3.00147990307841 | epot = -12.3004783938467 | etot = -5.62847193538435 +657000 ekin = 3.71734630715188 | erot = 2.97084073563873 | epot = -12.3166589781819 | etot = -5.62847193539126 +658000 ekin = 3.75778663152406 | erot = 2.94872940868083 | epot = -12.3349879989909 | etot = -5.62847195878602 +659000 ekin = 3.70128994157181 | erot = 2.99267200690746 | epot = -12.3224338842044 | etot = -5.62847193572512 +660000 ekin = 3.77980484703633 | erot = 3.05081678610233 | epot = -12.4590935972117 | etot = -5.62847196407309 +661000 ekin = 3.87674047152168 | erot = 3.0204372245258 | epot = -12.5256496414073 | etot = -5.62847194535981 +662000 ekin = 3.96189665332223 | erot = 2.97294510662936 | epot = -12.5633137062543 | etot = -5.62847194630273 +663000 ekin = 4.0323399214187 | erot = 2.90724728967078 | epot = -12.5680591574168 | etot = -5.62847194632729 +664000 ekin = 4.08703350805266 | erot = 2.8237107412405 | epot = -12.5392161951014 | etot = -5.62847194580827 +665000 ekin = 4.13016908298482 | erot = 2.72591755760377 | epot = -12.4845585856393 | etot = -5.62847194505068 +666000 ekin = 4.16485763716588 | erot = 2.62158318056137 | epot = -12.4149127617997 | etot = -5.6284719440724 +667000 ekin = 4.19388444256735 | erot = 2.52048046545659 | epot = -12.3428368513381 | etot = -5.62847194331417 +668000 ekin = 4.2197011138852 | erot = 2.43117566524618 | epot = -12.279348721894 | etot = -5.62847194276262 +669000 ekin = 4.24419480087444 | erot = 2.35970998738712 | epot = -12.2323767306649 | etot = -5.62847194240331 +670000 ekin = 4.26650932865956 | erot = 2.31009212963202 | epot = -12.205073400566 | etot = -5.6284719422744 +671000 ekin = 4.28028750606661 | erot = 2.28394068936243 | epot = -12.1927001376509 | etot = -5.62847194222186 +672000 ekin = 4.28604953841681 | erot = 2.28087700932289 | epot = -12.1953984899257 | etot = -5.62847194218603 +673000 ekin = 4.28538321009053 | erot = 2.29981058102313 | epot = -12.2136657332555 | etot = -5.62847194214187 +674000 ekin = 4.28032637914606 | erot = 2.33931519983992 | epot = -12.2481135210873 | etot = -5.62847194210128 +675000 ekin = 4.27310613172282 | erot = 2.39770546325545 | epot = -12.2992835370902 | etot = -5.62847194211198 +676000 ekin = 4.26563141872319 | erot = 2.47283047848192 | epot = -12.3669338394774 | etot = -5.62847194227226 +677000 ekin = 4.25873601051767 | erot = 2.56159475129278 | epot = -12.4488027044409 | etot = -5.62847194263047 +678000 ekin = 4.25154383433598 | erot = 2.65951246655273 | epot = -12.5395282441259 | etot = -5.62847194323716 +679000 ekin = 4.24120573486625 | erot = 2.76057514742513 | epot = -12.6302528263285 | etot = -5.62847194403713 +680000 ekin = 4.22320051199589 | erot = 2.8577068909422 | epot = -12.7093793478055 | etot = -5.62847194486737 +681000 ekin = 4.19242845467527 | erot = 2.94400272534198 | epot = -12.7649031255142 | etot = -5.6284719454969 +682000 ekin = 4.14477706350661 | erot = 3.01435956371948 | epot = -12.7876085729696 | etot = -5.62847194574355 +683000 ekin = 4.07850194590293 | erot = 3.0666968929119 | epot = -12.7736707843732 | etot = -5.62847194555838 +684000 ekin = 3.98766788586786 | erot = 3.09062770629772 | epot = -12.7067675425492 | etot = -5.62847195038364 +685000 ekin = 3.87609976038648 | erot = 3.07213118833004 | epot = -12.5767028923904 | etot = -5.6284719436739 +686000 ekin = 3.78865422808705 | erot = 3.0537998251476 | epot = -12.4709259955823 | etot = -5.62847194234768 +687000 ekin = 3.72885638141783 | erot = 3.0512831038631 | epot = -12.4086114325096 | etot = -5.62847194722862 +688000 ekin = 3.6548808547633 | erot = 3.04382149752739 | epot = -12.3271742986283 | etot = -5.62847194633765 +689000 ekin = 3.57606770161188 | erot = 3.03834252490863 | epot = -12.2428821721519 | etot = -5.62847194563136 +690000 ekin = 3.51634425581226 | erot = 3.04775260785467 | epot = -12.1925688087854 | etot = -5.62847194511852 +691000 ekin = 3.47971445769588 | erot = 3.07622358472064 | epot = -12.1844099872813 | etot = -5.62847194486478 +692000 ekin = 3.46765181287758 | erot = 3.12642449714008 | epot = -12.2225482549492 | etot = -5.62847194493155 +693000 ekin = 3.47854301587009 | erot = 3.19918358098635 | epot = -12.3061985421888 | etot = -5.62847194533241 +694000 ekin = 3.50760869836038 | erot = 3.29340441047934 | epot = -12.4294850548493 | etot = -5.62847194600957 +695000 ekin = 3.54747029199626 | erot = 3.40637947909001 | epot = -12.5823217179315 | etot = -5.62847194684524 +696000 ekin = 3.58927155200529 | erot = 3.53441505490595 | epot = -12.7521585546129 | etot = -5.6284719477017 +697000 ekin = 3.62399868557745 | erot = 3.67347767301628 | epot = -12.9259483070505 | etot = -5.62847194845679 +698000 ekin = 3.64429609790095 | erot = 3.81929275594453 | epot = -13.0920608029479 | etot = -5.62847194910241 +699000 ekin = 3.64411727683406 | erot = 3.96826912288242 | epot = -13.2408583492345 | etot = -5.62847194951805 +700000 ekin = 3.61972386507404 | erot = 4.11779628913867 | epot = -13.3659921038979 | etot = -5.62847194968518 +701000 ekin = 3.57045543159744 | erot = 4.26605645121247 | epot = -13.4649838325435 | etot = -5.62847194973359 +702000 ekin = 3.49917622974374 | erot = 4.4103702949508 | epot = -13.5380184743033 | etot = -5.62847194960877 +703000 ekin = 3.41079978170358 | erot = 4.54773448474831 | epot = -13.5870062158287 | etot = -5.62847194937682 +704000 ekin = 3.31149657270676 | erot = 4.6756046408261 | epot = -13.6155731626141 | etot = -5.62847194908128 +705000 ekin = 3.20807903060945 | erot = 4.79162132878981 | epot = -13.628172308179 | etot = -5.62847194877975 +706000 ekin = 3.10702043908999 | erot = 4.89365607492231 | epot = -13.6291484625546 | etot = -5.62847194854233 +707000 ekin = 3.01353531422026 | erot = 4.97967086403023 | epot = -13.6216781266884 | etot = -5.62847194843788 +708000 ekin = 2.93091332956849 | erot = 5.04739802040307 | epot = -13.6067832984855 | etot = -5.62847194851397 +709000 ekin = 2.86026033884964 | erot = 5.09399325374139 | epot = -13.5827255413625 | etot = -5.62847194877149 +710000 ekin = 2.80069789546349 | erot = 5.11589857272134 | epot = -13.5450684173414 | etot = -5.62847194915653 +711000 ekin = 2.74994326412216 | erot = 5.10911210204212 | epot = -13.4875273157305 | etot = -5.62847194956624 +712000 ekin = 2.7050985703084 | erot = 5.06990681725726 | epot = -13.403477337442 | etot = -5.62847194987633 +713000 ekin = 2.66343594245662 | erot = 4.9958228255835 | epot = -13.2877307180213 | etot = -5.62847194998114 +714000 ekin = 2.62297982869924 | erot = 4.8865841179905 | epot = -13.1380358965202 | etot = -5.62847194983045 +715000 ekin = 2.58275404761751 | erot = 4.74456650492436 | epot = -12.9557925019884 | etot = -5.62847194944654 +716000 ekin = 2.5426793398065 | erot = 4.57461726448396 | epot = -12.7457685531992 | etot = -5.62847194890871 +717000 ekin = 2.50334692016308 | erot = 4.38348005438083 | epot = -12.5152989225401 | etot = -5.62847194799621 +718000 ekin = 2.4686718204679 | erot = 4.18280619282889 | epot = -12.2799499610364 | etot = -5.62847194773966 +719000 ekin = 2.44027484657121 | erot = 3.97913844266094 | epot = -12.047885236721 | etot = -5.62847194748881 +720000 ekin = 2.41790751023352 | erot = 3.77617089290506 | epot = -11.8225503503867 | etot = -5.62847194724809 +721000 ekin = 2.40130900313552 | erot = 3.57751641362776 | epot = -11.6072973637835 | etot = -5.62847194702017 +722000 ekin = 2.39001969432109 | erot = 3.38620933336079 | epot = -11.4047009746952 | etot = -5.62847194701334 +723000 ekin = 2.3828880820704 | erot = 3.20447847597663 | epot = -11.215838504763 | etot = -5.62847194671593 +724000 ekin = 2.38038137247374 | erot = 3.03585463087247 | epot = -11.0447079497915 | etot = -5.62847194644529 +725000 ekin = 2.38334904374461 | erot = 2.88343528873249 | epot = -10.8952562786821 | etot = -5.62847194620497 +726000 ekin = 2.39277988809285 | erot = 2.74974572525579 | epot = -10.7709975593489 | etot = -5.62847194600029 +727000 ekin = 2.40968215734596 | erot = 2.63676770304837 | epot = -10.6749218062317 | etot = -5.6284719458374 +728000 ekin = 2.42515138001133 | erot = 2.54412147904229 | epot = -10.5977448184035 | etot = -5.62847195934989 +729000 ekin = 2.40297855341014 | erot = 2.51475999942454 | epot = -10.5462104922609 | etot = -5.62847193942621 +730000 ekin = 2.46310039281923 | erot = 2.5408883826841 | epot = -10.6324607144775 | etot = -5.62847193897412 +731000 ekin = 2.53308642093335 | erot = 2.54954386945207 | epot = -10.7111022294503 | etot = -5.62847193906488 +732000 ekin = 2.61398262091125 | erot = 2.58024874604495 | epot = -10.8227033062294 | etot = -5.62847193927323 +733000 ekin = 2.70404858445246 | erot = 2.63167940200761 | epot = -10.9641999261022 | etot = -5.62847193964217 +734000 ekin = 2.8005195006671 | erot = 2.70132929845247 | epot = -11.1303207393381 | etot = -5.6284719402185 +735000 ekin = 2.89941283718647 | erot = 2.78510796768852 | epot = -11.3129927459065 | etot = -5.62847194103148 +736000 ekin = 2.99560133061641 | erot = 2.87741009023027 | epot = -11.5014833619395 | etot = -5.6284719410928 +737000 ekin = 3.08481605487795 | erot = 2.97524489367303 | epot = -11.6885328905302 | etot = -5.62847194197919 +738000 ekin = 3.16217862823363 | erot = 3.07317374877312 | epot = -11.8638243198038 | etot = -5.62847194279704 +739000 ekin = 3.22336037224067 | erot = 3.16493875129828 | epot = -12.0167710668836 | etot = -5.62847194334467 +740000 ekin = 3.26585131631857 | erot = 3.24522139638509 | epot = -12.1395446571316 | etot = -5.62847194442793 +741000 ekin = 3.28375382521718 | erot = 3.29991441197048 | epot = -12.2121401816134 | etot = -5.62847194442576 +742000 ekin = 3.27631313169807 | erot = 3.32408611724281 | epot = -12.2288711928783 | etot = -5.62847194393738 +743000 ekin = 3.24737724828938 | erot = 3.32046927292841 | epot = -12.1963184644142 | etot = -5.62847194319645 +744000 ekin = 3.20210603641817 | erot = 3.29401551212441 | epot = -12.1245934909575 | etot = -5.62847194241491 +745000 ekin = 3.14567705928071 | erot = 3.25033567037431 | epot = -12.0244846713649 | etot = -5.62847194170993 +746000 ekin = 3.08279906313083 | erot = 3.19521988723091 | epot = -11.9064908912242 | etot = -5.62847194086242 +747000 ekin = 3.01768881776059 | erot = 3.13473855348665 | epot = -11.7808993116274 | etot = -5.62847194038016 +748000 ekin = 2.95302867468964 | erot = 3.07321432178736 | epot = -11.65471493642 | etot = -5.62847193994298 +749000 ekin = 2.89104396170422 | erot = 3.01469856730411 | epot = -11.5342144685365 | etot = -5.62847193952822 +750000 ekin = 2.8337941745466 | erot = 2.96315742678199 | epot = -11.4254235404597 | etot = -5.62847193913107 +751000 ekin = 2.78329891305071 | erot = 2.9224177747446 | epot = -11.3341886265558 | etot = -5.62847193876044 +752000 ekin = 2.741568463393 | erot = 2.89600799339186 | epot = -11.2660483952193 | etot = -5.62847193843442 +753000 ekin = 2.71056677649853 | erot = 2.88693753466555 | epot = -11.2259762493407 | etot = -5.62847193817665 +754000 ekin = 2.69212502670267 | erot = 2.89743125968375 | epot = -11.218028224405 | etot = -5.62847193801856 +755000 ekin = 2.68776538370963 | erot = 2.92849871107142 | epot = -11.2447360328523 | etot = -5.62847193807124 +756000 ekin = 2.69845743039874 | erot = 2.97938409378287 | epot = -11.3063134624135 | etot = -5.6284719382319 +757000 ekin = 2.72458496416934 | erot = 3.04788425638831 | epot = -11.4009411591918 | etot = -5.62847193863418 +758000 ekin = 2.76540921280869 | erot = 3.12962823296902 | epot = -11.5235093850925 | etot = -5.62847193931481 +759000 ekin = 2.8186834205833 | erot = 3.21794575409103 | epot = -11.6651011149324 | etot = -5.62847194025804 +760000 ekin = 2.8805374646865 | erot = 3.30429272415793 | epot = -11.8133021301886 | etot = -5.62847194134417 +761000 ekin = 2.94600007659666 | erot = 3.37947250569254 | epot = -11.9539445246123 | etot = -5.62847194232311 +762000 ekin = 3.01037281067103 | erot = 3.43568700397793 | epot = -12.0745317575364 | etot = -5.62847194288743 +763000 ekin = 3.07103775515989 | erot = 3.46881600104856 | epot = -12.1683256990494 | etot = -5.62847194284092 +764000 ekin = 3.12866395059387 | erot = 3.47975039732283 | epot = -12.2368862901505 | etot = -5.62847194223379 +765000 ekin = 3.18696433111039 | erot = 3.47390232202085 | epot = -12.2893385944614 | etot = -5.62847194133016 +766000 ekin = 3.25112146440173 | erot = 3.45917589119073 | epot = -12.3387692960395 | etot = -5.62847194044708 +767000 ekin = 3.32577328193089 | erot = 3.44357056068677 | epot = -12.3978157824358 | etot = -5.62847193981815 +768000 ekin = 3.41341833371836 | erot = 3.43342634992446 | epot = -12.4753166231942 | etot = -5.62847193955134 +769000 ekin = 3.51361597939465 | erot = 3.43258837748851 | epot = -12.5746762965394 | etot = -5.62847193965622 +770000 ekin = 3.62296220600081 | erot = 3.44225950977127 | epot = -12.6936936558521 | etot = -5.62847194008001 +771000 ekin = 3.67754209852463 | erot = 3.42051682733498 | epot = -12.7265308936653 | etot = -5.62847196780573 +772000 ekin = 3.59351734061991 | erot = 3.35849685513247 | epot = -12.580486129291 | etot = -5.62847193353866 +773000 ekin = 3.58504863477517 | erot = 3.48413941982102 | epot = -12.6976599878645 | etot = -5.62847193326836 +774000 ekin = 3.69556246711488 | erot = 3.75600381605852 | epot = -13.0800382519706 | etot = -5.62847196879722 +775000 ekin = 3.75799647040695 | erot = 3.87395641028272 | epot = -13.2604248532319 | etot = -5.6284719725422 +776000 ekin = 3.7651493106552 | erot = 3.89275295626045 | epot = -13.2863742396306 | etot = -5.62847197271492 +777000 ekin = 3.74852837996943 | erot = 3.88975944412788 | epot = -13.2667597964422 | etot = -5.62847197234492 +778000 ekin = 3.71300754083808 | erot = 3.86527182205757 | epot = -13.2067513345255 | etot = -5.62847197162988 +779000 ekin = 3.66665793138621 | erot = 3.82295167572417 | epot = -13.1180815776383 | etot = -5.62847197052793 +780000 ekin = 3.61972773205039 | erot = 3.76957330513283 | epot = -13.0177730064674 | etot = -5.62847196928414 +781000 ekin = 3.58276242580336 | erot = 3.71368279695867 | epot = -12.9249171909595 | etot = -5.6284719681975 +782000 ekin = 3.56434384335661 | erot = 3.66344621629536 | epot = -12.8562620271603 | etot = -5.62847196750834 +783000 ekin = 3.56907083418469 | erot = 3.62459601370177 | epot = -12.8221388153382 | etot = -5.62847196745174 +784000 ekin = 3.59655578207864 | erot = 3.59908724254982 | epot = -12.8241149924364 | etot = -5.6284719678079 +785000 ekin = 3.64263842905025 | erot = 3.58559579665692 | epot = -12.8567061941961 | etot = -5.62847196848889 +786000 ekin = 3.70061363584185 | erot = 3.5803271427736 | epot = -12.9094127478978 | etot = -5.62847196928234 +787000 ekin = 3.7629028954063 | erot = 3.57827846475705 | epot = -12.9696533302076 | etot = -5.6284719700443 +788000 ekin = 3.82230691252267 | erot = 3.57432079320563 | epot = -13.0250996764001 | etot = -5.62847197067175 +789000 ekin = 3.87288356008586 | erot = 3.56402750500699 | epot = -13.0653830361963 | etot = -5.62847197110343 +790000 ekin = 3.91054381119323 | erot = 3.54422213321065 | epot = -13.0832379156691 | etot = -5.62847197126525 +791000 ekin = 3.93344679994591 | erot = 3.51333982549555 | epot = -13.0752585966227 | etot = -5.62847197118128 +792000 ekin = 3.94193166989336 | erot = 3.47142235448868 | epot = -13.0418259952844 | etot = -5.62847197090236 +793000 ekin = 3.93805337474175 | erot = 3.41982689816554 | epot = -12.9863522434094 | etot = -5.62847197050213 +794000 ekin = 3.92496167512552 | erot = 3.36081973449906 | epot = -12.9142533796758 | etot = -5.62847197005125 +795000 ekin = 3.90631843210397 | erot = 3.29713731804311 | epot = -12.8319277197525 | etot = -5.62847196960539 +796000 ekin = 3.88587920101549 | erot = 3.23158100779698 | epot = -12.7459321780137 | etot = -5.62847196920121 +797000 ekin = 3.86724402833238 | erot = 3.1666803762435 | epot = -12.6623963734357 | etot = -5.62847196885983 +798000 ekin = 3.85371944463732 | erot = 3.1044622070207 | epot = -12.5866536202458 | etot = -5.62847196858778 +799000 ekin = 3.84821326134452 | erot = 3.0463740685037 | epot = -12.5230592982317 | etot = -5.62847196838352 +800000 ekin = 3.85308746123986 | erot = 2.99338091108245 | epot = -12.4749403405621 | etot = -5.62847196823983 +801000 ekin = 3.86994742123277 | erot = 2.94620265037627 | epot = -12.44462203976 | etot = -5.62847196815095 +802000 ekin = 3.89938743558651 | erot = 2.90559564193987 | epot = -12.4334550456423 | etot = -5.62847196811593 +803000 ekin = 3.94077451984869 | erot = 2.87255363133981 | epot = -12.4418001193271 | etot = -5.62847196813862 +804000 ekin = 3.99217445544446 | erot = 2.84833794120658 | epot = -12.4689843648722 | etot = -5.62847196822119 +805000 ekin = 4.0504882902739 | erot = 2.83432176416712 | epot = -12.513282022804 | etot = -5.628471968363 +806000 ekin = 4.11178329751802 | erot = 2.83170980297367 | epot = -12.5719650690503 | etot = -5.6284719685586 +807000 ekin = 4.17172086392056 | erot = 2.84122318400431 | epot = -12.641416016727 | etot = -5.62847196880214 +808000 ekin = 4.22595471217704 | erot = 2.86283161226543 | epot = -12.7172582935313 | etot = -5.62847196908883 +809000 ekin = 4.27041103460948 | erot = 2.89559061356835 | epot = -12.7944736175914 | etot = -5.62847196941361 +810000 ekin = 4.3014357915985 | erot = 2.93761851633603 | epot = -12.8675262777001 | etot = -5.62847196976555 +811000 ekin = 4.31585912495264 | erot = 2.98622782351587 | epot = -12.9305589185916 | etot = -5.6284719701231 +812000 ekin = 4.31104963141284 | erot = 3.03819974711332 | epot = -12.9777213489804 | etot = -5.62847197045424 +813000 ekin = 4.28501152869628 | erot = 3.09015837057483 | epot = -13.0036418699911 | etot = -5.62847197071994 +814000 ekin = 4.23653530272657 | erot = 3.13897206713297 | epot = -13.0039793407427 | etot = -5.62847197088318 +815000 ekin = 4.16537042791397 | erot = 3.18209773828538 | epot = -12.9759401371178 | etot = -5.62847197091842 +816000 ekin = 4.0723651750119 | erot = 3.21779646402385 | epot = -12.9186336098534 | etot = -5.62847197081764 +817000 ekin = 3.95951977467803 | erot = 3.2451838025511 | epot = -12.8331755478221 | etot = -5.62847197059292 +818000 ekin = 3.82991762721696 | erot = 3.26412066867229 | epot = -12.7225102661653 | etot = -5.62847197027605 +819000 ekin = 3.687533567486 | erot = 3.27498902901603 | epot = -12.5909945664016 | etot = -5.62847196989961 +820000 ekin = 3.5369910682491 | erot = 3.27842149088493 | epot = -12.4438845286404 | etot = -5.62847196950641 +821000 ekin = 3.3832361389577 | erot = 3.27505502168988 | epot = -12.2867631297766 | etot = -5.62847196912897 +822000 ekin = 3.23123737473759 | erot = 3.26537695363164 | epot = -12.1250862971552 | etot = -5.62847196878592 +823000 ekin = 3.0857411631345 | erot = 3.24970236680904 | epot = -11.9639154984254 | etot = -5.62847196848185 +824000 ekin = 2.9510991987633 | erot = 3.22828590291375 | epot = -11.8078570698846 | etot = -5.62847196820759 +825000 ekin = 2.83117167310576 | erot = 3.20152981109227 | epot = -11.6611734521472 | etot = -5.62847196794913 +826000 ekin = 2.7292944893361 | erot = 3.17021233047786 | epot = -11.5279787875067 | etot = -5.62847196769275 +827000 ekin = 2.64828540291044 | erot = 3.13564460973056 | epot = -11.4124019800765 | etot = -5.62847196743546 +828000 ekin = 2.59045268672873 | erot = 3.0996802790463 | epot = -11.3186049329633 | etot = -5.62847196718826 +829000 ekin = 2.55756748880607 | erot = 3.06454892074378 | epot = -11.2505883765264 | etot = -5.62847196697658 +830000 ekin = 2.55077388252505 | erot = 3.03254604901289 | epot = -11.2117918983721 | etot = -5.62847196683417 +831000 ekin = 2.57043725889653 | erot = 3.0056609749316 | epot = -11.2045702006219 | etot = -5.62847196679376 +832000 ekin = 2.61596870917374 | erot = 2.98524787975124 | epot = -11.2296885558022 | etot = -5.62847196687719 +833000 ekin = 2.68568117628702 | erot = 2.97182255716636 | epot = -11.2859757005432 | etot = -5.62847196708978 +834000 ekin = 2.77673677891606 | erot = 2.96502424351085 | epot = -11.370232989845 | etot = -5.62847196741807 +835000 ekin = 2.88522064072264 | erot = 2.96372965232095 | epot = -11.477422260878 | etot = -5.62847196783445 +836000 ekin = 3.00633984363646 | erot = 2.9662686057928 | epot = -11.6010804177332 | etot = -5.62847196830389 +837000 ekin = 3.13471078705654 | erot = 2.9706713329556 | epot = -11.7338540888042 | etot = -5.6284719687921 +838000 ekin = 3.26467976824324 | erot = 2.97489019137264 | epot = -11.8680419288866 | etot = -5.62847196927074 +839000 ekin = 3.39062361970843 | erot = 2.97696578941869 | epot = -11.9960613788464 | etot = -5.62847196971931 +840000 ekin = 3.50719614041285 | erot = 2.97513773521714 | epot = -12.1108058457538 | etot = -5.62847197012383 +841000 ekin = 3.6095143027186 | erot = 2.96792302707412 | epot = -12.205909300265 | etot = -5.62847197047228 +842000 ekin = 3.69330308228449 | erot = 2.95419217547664 | epot = -12.2759672285131 | etot = -5.62847197075196 +843000 ekin = 3.75502927937468 | erot = 2.93326273057532 | epot = -12.3167639808958 | etot = -5.62847197094577 +844000 ekin = 3.79205095648075 | erot = 2.90501003368086 | epot = -12.3255329611959 | etot = -5.62847197103429 +845000 ekin = 3.8027882689469 | erot = 2.8699770841502 | epot = -12.3012373240957 | etot = -5.62847197099859 +846000 ekin = 3.78689078296352 | erot = 2.82944607252066 | epot = -12.2448088263123 | etot = -5.62847197082816 +847000 ekin = 3.74534923703212 | erot = 2.78543388012331 | epot = -12.1592550876821 | etot = -5.62847197052666 +848000 ekin = 3.68048960874458 | erot = 2.74058491245749 | epot = -12.0495464913185 | etot = -5.62847197011638 +849000 ekin = 3.59580402255087 | erot = 2.69795473495838 | epot = -11.9222307271489 | etot = -5.62847196963968 +850000 ekin = 3.49561211002082 | erot = 2.660698263175 | epot = -11.7847823423459 | etot = -5.62847196915008 +851000 ekin = 3.38460421171663 | erot = 2.63169879010079 | epot = -11.6447749705228 | etot = -5.62847196870538 +852000 ekin = 3.26735834636956 | erot = 2.61319105498462 | epot = -11.5090213697088 | etot = -5.62847196835459 +853000 ekin = 3.14792970844458 | erot = 2.60644045977848 | epot = -11.3828421363496 | etot = -5.62847196812652 +854000 ekin = 3.02961721509545 | erot = 2.61155167727597 | epot = -11.2696408603924 | etot = -5.62847196802096 +855000 ekin = 2.91497870669537 | erot = 2.62749311915792 | epot = -11.1709437938701 | etot = -5.6284719680168 +856000 ekin = 2.80592683673044 | erot = 2.65229723530302 | epot = -11.0866960401081 | etot = -5.62847196807466 +857000 ekin = 2.703943231405 | erot = 2.68342637135654 | epot = -11.0158415709137 | etot = -5.62847196815217 +858000 ekin = 2.61028085054562 | erot = 2.71820874454616 | epot = -10.9569615633078 | etot = -5.62847196821602 +859000 ekin = 2.52608469719978 | erot = 2.754234598628 | epot = -10.9087912640763 | etot = -5.62847196824853 +860000 ekin = 2.45241725372545 | erot = 2.78962480113721 | epot = -10.8705140231101 | etot = -5.6284719682474 +861000 ekin = 2.39021948360179 | erot = 2.82313150333694 | epot = -10.8418229551612 | etot = -5.62847196822247 +862000 ekin = 2.34025129588246 | erot = 2.85407946372215 | epot = -10.8228027277946 | etot = -5.62847196819004 +863000 ekin = 2.30304188879519 | erot = 2.88219277624658 | epot = -10.8137066332093 | etot = -5.62847196816755 +864000 ekin = 2.27886006118591 | erot = 2.90737073863019 | epot = -10.8147027679861 | etot = -5.62847196817005 +865000 ekin = 2.26770197293632 | erot = 2.92947677463961 | epot = -10.8256507157835 | etot = -5.62847196820762 +866000 ekin = 2.26929189352837 | erot = 2.94819404235521 | epot = -10.8459579041654 | etot = -5.62847196828177 +867000 ekin = 2.28309242287195 | erot = 2.96298089303998 | epot = -10.8745452842981 | etot = -5.62847196838621 +868000 ekin = 2.30832281778756 | erot = 2.97313399092797 | epot = -10.9099287772236 | etot = -5.62847196850803 +869000 ekin = 2.34398135241071 | erot = 2.97793980535769 | epot = -10.9503931263996 | etot = -5.62847196863116 +870000 ekin = 2.38886744836853 | erot = 2.97686809825971 | epot = -10.9942075153696 | etot = -5.62847196874141 +871000 ekin = 2.44159861884558 | erot = 2.9697417543727 | epot = -11.0398123420501 | etot = -5.62847196883177 +872000 ekin = 2.5006196168482 | erot = 2.95681803718454 | epot = -11.0859096229375 | etot = -5.62847196890477 +873000 ekin = 2.56420808222993 | erot = 2.9387461409749 | epot = -11.1314261921749 | etot = -5.62847196897009 +874000 ekin = 2.63049127112492 | erot = 2.9164190583251 | epot = -11.1753822984876 | etot = -5.62847196903761 +875000 ekin = 2.69749664540251 | erot = 2.8907906907097 | epot = -11.216759305222 | etot = -5.62847196910977 +876000 ekin = 2.76325740973805 | erot = 2.86275138640014 | epot = -11.2544807653133 | etot = -5.62847196917512 +877000 ekin = 2.82597857166378 | erot = 2.83312911709584 | epot = -11.2875796579688 | etot = -5.62847196920921 +878000 ekin = 2.88426506134625 | erot = 2.8028296012945 | epot = -11.3155666317744 | etot = -5.62847196913367 +879000 ekin = 2.93899285599508 | erot = 2.77402557800297 | epot = -11.3414904029069 | etot = -5.62847196890886 +880000 ekin = 2.9907442958877 | erot = 2.74904466450902 | epot = -11.368260929336 | etot = -5.6284719689393 +881000 ekin = 3.03734869075307 | erot = 2.72816458142423 | epot = -11.3939852409551 | etot = -5.62847196877785 +882000 ekin = 3.07935286425336 | erot = 2.71303253571348 | epot = -11.420857368578 | etot = -5.62847196861113 +883000 ekin = 3.11756797182064 | erot = 2.7051773190194 | epot = -11.4512172593177 | etot = -5.62847196847765 +884000 ekin = 3.15280252947099 | erot = 2.70569769661966 | epot = -11.4869721944935 | etot = -5.62847196840282 +885000 ekin = 3.18571613305558 | erot = 2.71504911595383 | epot = -11.5292372174093 | etot = -5.62847196839988 +886000 ekin = 3.21676773489322 | erot = 2.73290580106824 | epot = -11.5781455044355 | etot = -5.62847196847404 +887000 ekin = 3.24623562526992 | erot = 2.758066691363 | epot = -11.6327742852617 | etot = -5.62847196862876 +888000 ekin = 3.2742594211583 | erot = 2.78837179693705 | epot = -11.6911031869626 | etot = -5.62847196886727 +889000 ekin = 3.30086478990684 | erot = 2.8206406849913 | epot = -11.7499774440861 | etot = -5.62847196918797 +890000 ekin = 3.3259692497401 | erot = 2.85071439964589 | epot = -11.8051556189558 | etot = -5.62847196956976 +891000 ekin = 3.34941253341091 | erot = 2.87373382356758 | epot = -11.8516183269375 | etot = -5.62847196995899 +892000 ekin = 3.37107523663489 | erot = 2.88476437033503 | epot = -11.8843115772387 | etot = -5.62847197026882 +893000 ekin = 3.39111185206228 | erot = 2.87974242650533 | epot = -11.8993262489684 | etot = -5.62847197040083 +894000 ekin = 3.41023213017078 | erot = 2.8565082941896 | epot = -11.8952123946463 | etot = -5.6284719702859 +895000 ekin = 3.4298773096595 | erot = 2.81553499415925 | epot = -11.8738842737409 | etot = -5.6284719699221 +896000 ekin = 3.45214149069667 | erot = 2.7600121308389 | epot = -11.8406255909169 | etot = -5.62847196938128 +897000 ekin = 3.47941735704329 | erot = 2.6952146635652 | epot = -11.8031039893885 | etot = -5.62847196878006 +898000 ekin = 3.51352962135538 | erot = 2.62737086745297 | epot = -11.7693724702135 | etot = -5.62847198140512 +899000 ekin = 3.4889391156295 | erot = 2.56291214099395 | epot = -11.6803232260754 | etot = -5.62847196945197 +900000 ekin = 3.45535689424771 | erot = 2.5501598516678 | epot = -11.633988708263 | etot = -5.62847196234745 +901000 ekin = 3.50186288216171 | erot = 2.58894159291876 | epot = -11.7192764508551 | etot = -5.62847197577464 +902000 ekin = 3.56610213671591 | erot = 2.58196928732591 | epot = -11.7765433965905 | etot = -5.62847197254872 +903000 ekin = 3.6281487590088 | erot = 2.56232070445125 | epot = -11.8189414363827 | etot = -5.62847197292267 +904000 ekin = 3.69112394802224 | erot = 2.55247638510122 | epot = -11.872072306533 | etot = -5.62847197340955 +905000 ekin = 3.75091280522258 | erot = 2.54985569761219 | epot = -11.9292404767528 | etot = -5.62847197391804 +906000 ekin = 3.80322506696776 | erot = 2.55191272482583 | epot = -11.9836097661385 | etot = -5.62847197434491 +907000 ekin = 3.84434228912085 | erot = 2.55683360498905 | epot = -12.0296478687135 | etot = -5.62847197460356 +908000 ekin = 3.87190064221287 | erot = 2.56394104721686 | epot = -12.064313664082 | etot = -5.62847197465227 +909000 ekin = 3.88547927316326 | erot = 2.57365301108526 | epot = -12.0876042587557 | etot = -5.62847197450716 +910000 ekin = 3.88680450854636 | erot = 2.58702435686882 | epot = -12.1023008396463 | etot = -5.62847197423115 +911000 ekin = 3.87951720170576 | erot = 2.60508796278979 | epot = -12.1130771384011 | etot = -5.62847197390549 +912000 ekin = 3.868592335706 | erot = 2.62827701350561 | epot = -12.1253413228164 | etot = -5.62847197360479 +913000 ekin = 3.85955913201886 | erot = 2.65612234920028 | epot = -12.1441534546053 | etot = -5.62847197338611 +914000 ekin = 3.85765974257593 | erot = 2.68725904764579 | epot = -12.173390762903 | etot = -5.62847197268133 +915000 ekin = 3.86988559037046 | erot = 2.72155495965703 | epot = -12.2199125228843 | etot = -5.62847197285679 +916000 ekin = 3.89721211274706 | erot = 2.75899199765551 | epot = -12.2846760836652 | etot = -5.62847197326266 +917000 ekin = 3.93597306522694 | erot = 2.79756616674688 | epot = -12.3620112056762 | etot = -5.62847197370238 +918000 ekin = 3.98211349921921 | erot = 2.83523643983055 | epot = -12.4458219131976 | etot = -5.62847197414785 +919000 ekin = 4.03109884668079 | erot = 2.86939983290182 | epot = -12.5289706551609 | etot = -5.62847197557833 +920000 ekin = 4.07575007330476 | erot = 2.89203459399706 | epot = -12.596256643198 | etot = -5.62847197589616 +921000 ekin = 4.11121320741237 | erot = 2.89963706006279 | epot = -12.6393222441106 | etot = -5.62847197663542 +922000 ekin = 4.12946329710173 | erot = 2.8910149144705 | epot = -12.6489501884791 | etot = -5.6284719769069 +923000 ekin = 4.12574552179452 | erot = 2.86656720117553 | epot = -12.6207846998621 | etot = -5.62847197689209 +924000 ekin = 4.09806256168754 | erot = 2.82817436967983 | epot = -12.5547089079965 | etot = -5.62847197662916 +925000 ekin = 4.04683813422561 | erot = 2.77889165963382 | epot = -12.4542017700762 | etot = -5.62847197621676 +926000 ekin = 3.97415981056844 | erot = 2.72240485359097 | epot = -12.3250366399212 | etot = -5.62847197576179 +927000 ekin = 3.88290109696565 | erot = 2.6624723921107 | epot = -12.173845464402 | etot = -5.62847197532566 +928000 ekin = 3.77619172594752 | erot = 2.60258196870239 | epot = -12.0072456695555 | etot = -5.62847197490555 +929000 ekin = 3.65741733873877 | erot = 2.54590495895918 | epot = -11.8317942721553 | etot = -5.62847197445737 +930000 ekin = 3.53056331260239 | erot = 2.49545263068043 | epot = -11.6544879172217 | etot = -5.62847197393891 +931000 ekin = 3.40054525763448 | erot = 2.45429284513148 | epot = -11.4833100757944 | etot = -5.62847197302846 +932000 ekin = 3.27351307152582 | erot = 2.42812142558973 | epot = -11.3301064697454 | etot = -5.62847197262981 +933000 ekin = 3.1547941266228 | erot = 2.42017428531859 | epot = -11.2034403841693 | etot = -5.62847197222788 +934000 ekin = 3.04934557068947 | erot = 2.43124949633132 | epot = -11.1090670388962 | etot = -5.62847197187545 +935000 ekin = 2.96178382601915 | erot = 2.46165171489738 | epot = -11.0519075125338 | etot = -5.62847197161731 +936000 ekin = 2.89581269285815 | erot = 2.51113391183748 | epot = -11.0354185761747 | etot = -5.62847197147905 +937000 ekin = 2.85385879438853 | erot = 2.57889786087473 | epot = -11.0612286267285 | etot = -5.62847197146526 +938000 ekin = 2.83694342952909 | erot = 2.66364816258385 | epot = -11.1290635636777 | etot = -5.62847197156476 +939000 ekin = 2.84476696228394 | erot = 2.76369076809427 | epot = -11.2369297021307 | etot = -5.62847197175248 +940000 ekin = 2.87595320499146 | erot = 2.87707538000882 | epot = -11.3815005569944 | etot = -5.62847197199412 +941000 ekin = 2.92838858204786 | erot = 3.0017815987521 | epot = -11.5586421530512 | etot = -5.62847197225125 +942000 ekin = 2.99958691563851 | erot = 3.13593595651889 | epot = -11.7639948446456 | etot = -5.62847197248821 +943000 ekin = 3.08701486180388 | erot = 3.27802584214522 | epot = -11.9935126766285 | etot = -5.6284719726794 +944000 ekin = 3.18658687306184 | erot = 3.42629435889835 | epot = -12.2413532058483 | etot = -5.62847197388816 +945000 ekin = 3.29120912256844 | erot = 3.57701253555209 | epot = -12.4966936325289 | etot = -5.62847197440832 +946000 ekin = 3.39621217516328 | erot = 3.72637389468479 | epot = -12.7510580448496 | etot = -5.62847197500155 +947000 ekin = 3.49687303191433 | erot = 3.86977321215332 | epot = -12.9951182197596 | etot = -5.62847197569197 +948000 ekin = 3.58827211298237 | erot = 4.00151346909816 | epot = -13.218257558562 | etot = -5.62847197648142 +949000 ekin = 3.66536645499313 | erot = 4.1147510611234 | epot = -13.4085894934499 | etot = -5.62847197733334 +950000 ekin = 3.72323941968076 | erot = 4.20180191728634 | epot = -13.5535133151338 | etot = -5.62847197816666 +951000 ekin = 3.75754185590692 | erot = 4.25489778144033 | epot = -13.640911616207 | etot = -5.62847197885974 +952000 ekin = 3.76507381529323 | erot = 4.26734583439933 | epot = -13.6608916289676 | etot = -5.62847197927499 +953000 ekin = 3.74438822193795 | erot = 4.23487585238769 | epot = -13.6077360536211 | etot = -5.62847197929546 +954000 ekin = 3.69625242722009 | erot = 4.15681815053726 | epot = -13.4815425566211 | etot = -5.62847197886375 +955000 ekin = 3.62380419976425 | erot = 4.0367317136519 | epot = -13.2890078914231 | etot = -5.6284719780069 +956000 ekin = 3.52555336266068 | erot = 3.88073804767679 | epot = -13.0347633899736 | etot = -5.62847197963612 +957000 ekin = 3.39894638487826 | erot = 3.70474137393303 | epot = -12.7321597333898 | etot = -5.62847197457856 +958000 ekin = 3.27782879007273 | erot = 3.53760737143124 | epot = -12.4439081344594 | etot = -5.62847197295542 +959000 ekin = 3.1783502835544 | erot = 3.38602207592145 | epot = -12.1928443342853 | etot = -5.62847197480943 +960000 ekin = 3.09019087590765 | erot = 3.23509493268237 | epot = -11.9537577850406 | etot = -5.62847197645055 +961000 ekin = 3.00426258992433 | erot = 3.0824813330516 | epot = -11.7152158985205 | etot = -5.62847197554455 +962000 ekin = 2.92693479637486 | erot = 2.94805480632257 | epot = -11.5034615780285 | etot = -5.6284719753311 +963000 ekin = 2.85972055351158 | erot = 2.83488454341514 | epot = -11.3230770719522 | etot = -5.62847197502553 +964000 ekin = 2.80427359226685 | erot = 2.74583972995613 | epot = -11.1785852970698 | etot = -5.62847197484687 +965000 ekin = 2.76170821849677 | erot = 2.68249826029499 | epot = -11.0726784535849 | etot = -5.62847197479316 +966000 ekin = 2.73254763760849 | erot = 2.64503832947664 | epot = -11.0060579419568 | etot = -5.62847197487166 +967000 ekin = 2.71665522017441 | erot = 2.63218922342262 | epot = -10.9773164186843 | etot = -5.62847197508732 +968000 ekin = 2.71315992420235 | erot = 2.64124364193297 | epot = -10.9828755415621 | etot = -5.62847197542673 +969000 ekin = 2.72046614638018 | erot = 2.66825860669117 | epot = -11.0171967289234 | etot = -5.62847197585206 +970000 ekin = 2.73639579035357 | erot = 2.70848274170002 | epot = -11.073350508363 | etot = -5.62847197630937 +971000 ekin = 2.75849383273491 | erot = 2.75695664231006 | epot = -11.1439224517037 | etot = -5.62847197665877 +972000 ekin = 2.78540546423872 | erot = 2.80984083790062 | epot = -11.2237182790709 | etot = -5.62847197693153 +973000 ekin = 2.81581409029779 | erot = 2.86412704793782 | epot = -11.3084131153518 | etot = -5.62847197711619 +974000 ekin = 2.84847995223966 | erot = 2.91762904313292 | epot = -11.394580972579 | etot = -5.62847197720637 +975000 ekin = 2.88260770883418 | erot = 2.9692077422299 | epot = -11.4802874282683 | etot = -5.62847197720426 +976000 ekin = 2.90702473613829 | erot = 3.01964919146321 | epot = -11.555145929188 | etot = -5.62847200158652 +977000 ekin = 2.82994036412631 | erot = 3.10467596021963 | epot = -11.5630883021957 | etot = -5.62847197784979 +978000 ekin = 2.82908362121548 | erot = 3.2254663925878 | epot = -11.6830220175211 | etot = -5.62847200371779 +979000 ekin = 2.83706100054281 | erot = 3.25481872941685 | epot = -11.7203517200298 | etot = -5.62847199007014 +980000 ekin = 2.83601345062761 | erot = 3.27042511438439 | epot = -11.7349105551174 | etot = -5.62847199010541 +981000 ekin = 2.82679467427683 | erot = 3.27908745939339 | epot = -11.7343541238172 | etot = -5.62847199014698 +982000 ekin = 2.80889456989795 | erot = 3.28090658202195 | epot = -11.7182731421114 | etot = -5.62847199019147 +983000 ekin = 2.78208898547456 | erot = 3.27578646990667 | epot = -11.6863474455989 | etot = -5.62847199021772 +984000 ekin = 2.74660136779493 | erot = 3.26353952214283 | epot = -11.6386128801286 | etot = -5.62847199019088 +985000 ekin = 2.70333214312677 | erot = 3.24411390807002 | epot = -11.5759180412707 | etot = -5.62847199007386 +986000 ekin = 2.65408912624307 | erot = 3.2178652626592 | epot = -11.5004263787422 | etot = -5.62847198983991 +987000 ekin = 2.57871632758182 | erot = 3.17247279232543 | epot = -11.3796611142273 | etot = -5.62847199432008 +988000 ekin = 2.53018925473336 | erot = 3.15315339683742 | epot = -11.3118146535091 | etot = -5.62847200193829 +989000 ekin = 2.49566277922967 | erot = 3.12952117136867 | epot = -11.2536559425352 | etot = -5.62847199193689 +990000 ekin = 2.46227182208794 | erot = 3.09741757527421 | epot = -11.1881613887439 | etot = -5.6284719913817 +991000 ekin = 2.44592298947839 | erot = 3.07158094759995 | epot = -11.1459759281972 | etot = -5.62847199111885 +992000 ekin = 2.45174281271621 | erot = 3.05611048227045 | epot = -11.1363252859054 | etot = -5.62847199091873 +993000 ekin = 2.48099671405936 | erot = 3.05281517933321 | epot = -11.1622838841579 | etot = -5.6284719907653 +994000 ekin = 2.53415669983384 | erot = 3.06359154200859 | epot = -11.2262202325221 | etot = -5.62847199067972 +995000 ekin = 2.61088853092033 | erot = 3.09015398394547 | epot = -11.3295145055374 | etot = -5.62847199067165 +996000 ekin = 2.7101181952278 | erot = 3.13378298566575 | epot = -11.4723731716367 | etot = -5.62847199074318 +997000 ekin = 2.83015603167808 | erot = 3.1951526760491 | epot = -11.6537806986213 | etot = -5.62847199089407 +998000 ekin = 2.96878571572636 | erot = 3.2742319127211 | epot = -11.8714896195807 | etot = -5.62847199113322 +999000 ekin = 3.12322522668413 | erot = 3.37022004661284 | epot = -12.1219172647843 | etot = -5.62847199148729 +1000000 ekin = 3.28990650620536 | erot = 3.48146010670929 | epot = -12.399838604914 | etot = -5.62847199199935 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 +Loop time of 19.3831 on 1 procs for 1000000 steps with 16 atoms + +Performance: 44574.879 tau/day, 51591.295 timesteps/s, 825.461 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.183 | 16.183 | 16.183 | 0.0 | 83.49 +Bond | 0.69138 | 0.69138 | 0.69138 | 0.0 | 3.57 +Neigh | 0.007921 | 0.007921 | 0.007921 | 0.0 | 0.04 +Comm | 0.27135 | 0.27135 | 0.27135 | 0.0 | 1.40 +Output | 0.17337 | 0.17337 | 0.17337 | 0.0 | 0.89 +Modify | 1.767 | 1.767 | 1.767 | 0.0 | 9.12 +Other | | 0.2889 | | | 1.49 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 106 ave 106 max 106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 106 +Ave neighs/atom = 6.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..d957078bdc --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.lj with DATE: 2024-04-19 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (stk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (xstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (coaxstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (dh) file oxrna2.lj with DATE: 2024-04-19 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280232 | etot = -5.62847186873667 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 +1000 ekin = 2.74425239815417 | erot = 2.79065458610893 | epot = -11.1633788526891 | etot = -5.62847186842597 +2000 ekin = 2.78841691867035 | erot = 2.77992540099535 | epot = -11.196814187725 | etot = -5.62847186805933 +3000 ekin = 2.83938215410022 | erot = 2.77185117591642 | epot = -11.2397051978034 | etot = -5.62847186778672 +4000 ekin = 2.89876217830263 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 +5000 ekin = 2.96742170720769 | erot = 2.76919345829435 | epot = -11.3650870331989 | etot = -5.62847186769689 +6000 ekin = 3.0456300737104 | erot = 2.77376672268248 | epot = -11.4478686641706 | etot = -5.62847186777773 +7000 ekin = 3.13407886898538 | erot = 2.78065913591457 | epot = -11.5432098726294 | etot = -5.62847186772942 +8000 ekin = 3.23400863287743 | erot = 2.78938863934858 | epot = -11.651869139893 | etot = -5.62847186766703 +9000 ekin = 3.34625998930258 | erot = 2.80019523753785 | epot = -11.7749270943235 | etot = -5.62847186748304 +10000 ekin = 3.47220350616334 | erot = 2.81464622815282 | epot = -11.9153216015116 | etot = -5.62847186719547 +11000 ekin = 3.61341090096018 | erot = 2.83541090219849 | epot = -12.0772936703879 | etot = -5.62847186722922 +12000 ekin = 3.76971728921063 | erot = 2.8651661044909 | epot = -12.26335526073 | etot = -5.62847186702843 +13000 ekin = 3.94105577714468 | erot = 2.90597306806356 | epot = -12.4755007121567 | etot = -5.62847186694845 +14000 ekin = 4.12730744896758 | erot = 2.95952862137381 | epot = -12.7153079373025 | etot = -5.62847186696111 +15000 ekin = 4.32776706381551 | erot = 3.02701108512252 | epot = -12.9832500158855 | etot = -5.62847186694746 +16000 ekin = 4.54139695680685 | erot = 3.10924468066178 | epot = -13.2791135046207 | etot = -5.62847186715204 +17000 ekin = 4.76575661763823 | erot = 3.20604355373091 | epot = -13.6002720389201 | etot = -5.62847186755099 +18000 ekin = 4.99700491214683 | erot = 3.31611869568265 | epot = -13.9415954758899 | etot = -5.62847186806046 +19000 ekin = 5.23048108112189 | erot = 3.43700077146758 | epot = -14.2959537213473 | etot = -5.62847186875783 +20000 ekin = 5.46074742513055 | erot = 3.56463156086399 | epot = -14.6538508556015 | etot = -5.62847186960696 +21000 ekin = 5.68087058007131 | erot = 3.69256776681709 | epot = -15.0019102179231 | etot = -5.62847187103471 +22000 ekin = 5.88327619983871 | erot = 3.81252322503548 | epot = -15.3242712967755 | etot = -5.62847187190132 +23000 ekin = 6.06249979951982 | erot = 3.91720950057661 | epot = -15.6081811728146 | etot = -5.6284718727182 +24000 ekin = 6.21449712377427 | erot = 4.00104081543169 | epot = -15.8440098121103 | etot = -5.62847187290435 +25000 ekin = 6.33853277809242 | erot = 4.06184542619867 | epot = -16.0288500769827 | etot = -5.62847187269159 +26000 ekin = 6.43627737186998 | erot = 4.10076278430829 | epot = -16.1655120283937 | etot = -5.62847187221544 +27000 ekin = 6.51092447972012 | erot = 4.12134483746795 | epot = -16.2607411888239 | etot = -5.62847187163586 +28000 ekin = 6.56622100976667 | erot = 4.12827111510804 | epot = -16.3229639959505 | etot = -5.62847187107576 +29000 ekin = 6.60587340002377 | erot = 4.12622173833889 | epot = -16.360567008949 | etot = -5.62847187058635 +30000 ekin = 6.63335580501812 | erot = 4.11921545444644 | epot = -16.3810431296792 | etot = -5.62847187021468 +31000 ekin = 6.65211888589255 | erot = 4.10999678317525 | epot = -16.3905875389832 | etot = -5.62847186991539 +32000 ekin = 6.66584763664858 | erot = 4.10024297795097 | epot = -16.3945624842072 | etot = -5.62847186960762 +33000 ekin = 6.67923227191015 | erot = 4.09129207413363 | epot = -16.398996215263 | etot = -5.62847186921926 +34000 ekin = 6.69756137216819 | erot = 4.08414768607663 | epot = -16.4101809271346 | etot = -5.62847186888976 +35000 ekin = 6.7258962831207 | erot = 4.07950228497947 | epot = -16.4338704366877 | etot = -5.62847186858755 +36000 ekin = 6.76908557113703 | erot = 4.07778615492108 | epot = -16.4753435944362 | etot = -5.6284718683781 +37000 ekin = 6.83097506213393 | erot = 4.07899014040663 | epot = -16.5384370708784 | etot = -5.62847186833782 +38000 ekin = 6.91354703253162 | erot = 4.08242106390416 | epot = -16.6244399649597 | etot = -5.62847186852396 +39000 ekin = 7.01626065739823 | erot = 4.08652171942784 | epot = -16.7312542457771 | etot = -5.62847186895107 +40000 ekin = 7.13573792258319 | erot = 4.08884404540002 | epot = -16.8530538375758 | etot = -5.62847186959262 +41000 ekin = 7.26614194134504 | erot = 4.08627042537764 | epot = -16.9808842370343 | etot = -5.62847187031164 +42000 ekin = 7.40051154120577 | erot = 4.07546023443099 | epot = -17.1044436466276 | etot = -5.62847187099086 +43000 ekin = 7.53157437143679 | erot = 4.05344655359637 | epot = -17.2134927965847 | etot = -5.6284718715515 +44000 ekin = 7.65268317567636 | erot = 4.01819177227231 | epot = -17.299346819823 | etot = -5.62847187187438 +45000 ekin = 7.75845343306881 | erot = 3.96898510895771 | epot = -17.3559104142061 | etot = -5.62847187217961 +46000 ekin = 7.84504377034637 | erot = 3.90454903064792 | epot = -17.3780646733313 | etot = -5.62847187233703 +47000 ekin = 7.9100239082063 | erot = 3.82478596555195 | epot = -17.3632817459104 | etot = -5.6284718721521 +48000 ekin = 7.95195705456511 | erot = 3.73154439390002 | epot = -17.3119733204125 | etot = -5.62847187194738 +49000 ekin = 7.97001825706878 | erot = 3.62752007295042 | epot = -17.2260102016183 | etot = -5.62847187159909 +50000 ekin = 7.96375756700447 | erot = 3.51726958365103 | epot = -17.109499021545 | etot = -5.62847187088952 +51000 ekin = 7.93280761300463 | erot = 3.4082718849783 | epot = -16.969551368803 | etot = -5.62847187082006 +52000 ekin = 7.8765681174422 | erot = 3.30207418532529 | epot = -16.8071141735586 | etot = -5.62847187079111 +53000 ekin = 7.7953101254194 | erot = 3.19839984815406 | epot = -16.6221818441148 | etot = -5.62847187054135 +54000 ekin = 7.68952609570371 | erot = 3.09980185481814 | epot = -16.4177998208248 | etot = -5.6284718703029 +55000 ekin = 7.55966222141136 | erot = 3.00897426989528 | epot = -16.1971083614502 | etot = -5.62847187014354 +56000 ekin = 7.40594124508042 | erot = 2.92802865182251 | epot = -15.9624417669776 | etot = -5.62847187007466 +57000 ekin = 7.22816598142032 | erot = 2.85836584281784 | epot = -15.7150036943484 | etot = -5.62847187011025 +58000 ekin = 7.02573051397646 | erot = 2.80066522322026 | epot = -15.4548676074198 | etot = -5.62847187022312 +59000 ekin = 6.80455077165157 | erot = 2.7565194471202 | epot = -15.1895420860968 | etot = -5.62847186732506 +60000 ekin = 6.57760251691547 | erot = 2.7273150167872 | epot = -14.9333893991696 | etot = -5.62847186546689 +61000 ekin = 5.9988405319016 | erot = 2.65010269791703 | epot = -14.2774150331164 | etot = -5.62847180329775 +62000 ekin = 5.82217958652129 | erot = 2.6505847819514 | epot = -14.1012361774593 | etot = -5.6284718089866 +63000 ekin = 6.00993174210264 | erot = 2.71143483466393 | epot = -14.3498384845184 | etot = -5.62847190775186 +64000 ekin = 5.85096985050382 | erot = 2.71173917624701 | epot = -14.1911809366074 | etot = -5.62847190985654 +65000 ekin = 5.6795980144275 | erot = 2.70731630130132 | epot = -14.0153862253962 | etot = -5.62847190966738 +66000 ekin = 5.49812382731721 | erot = 2.69646895132475 | epot = -13.8230646880629 | etot = -5.6284719094209 +67000 ekin = 5.31011188753164 | erot = 2.67901331172367 | epot = -13.617597108258 | etot = -5.62847190900273 +68000 ekin = 5.11964229582607 | erot = 2.6562219727338 | epot = -13.4043361770524 | etot = -5.62847190849251 +69000 ekin = 4.93067975207874 | erot = 2.63014135225669 | epot = -13.1892930124926 | etot = -5.62847190815713 +70000 ekin = 4.74697386617509 | erot = 2.6034731270628 | epot = -12.9789189008746 | etot = -5.62847190763674 +71000 ekin = 4.57222133259595 | erot = 2.57971589798904 | epot = -12.780409137744 | etot = -5.62847190715903 +72000 ekin = 4.40959648507812 | erot = 2.56228295922466 | epot = -12.6003513510612 | etot = -5.62847190675846 +73000 ekin = 4.26170009573938 | erot = 2.55406076080087 | epot = -12.4442327629946 | etot = -5.62847190645434 +74000 ekin = 4.13052949790856 | erot = 2.55713155841143 | epot = -12.3161329625864 | etot = -5.62847190626636 +75000 ekin = 4.0158819282893 | erot = 2.56608801434125 | epot = -12.2104419139906 | etot = -5.62847197136006 +76000 ekin = 3.95904625854645 | erot = 2.44184942386113 | epot = -12.0293675901706 | etot = -5.62847190776307 +77000 ekin = 4.02755960266396 | erot = 2.46007159499044 | epot = -12.1161031098039 | etot = -5.62847191214949 +78000 ekin = 3.98785439943849 | erot = 2.49596945534602 | epot = -12.1122957670966 | etot = -5.62847191231205 +79000 ekin = 3.96575767721464 | erot = 2.54200842335455 | epot = -12.1362380131154 | etot = -5.62847191254623 +80000 ekin = 3.95961954869592 | erot = 2.59604589435599 | epot = -12.184137355885 | etot = -5.62847191283309 +81000 ekin = 3.9673410003238 | erot = 2.65577062232356 | epot = -12.2515835357819 | etot = -5.62847191313457 +82000 ekin = 3.98651997822158 | erot = 2.71892569307088 | epot = -12.3339175847233 | etot = -5.62847191343081 +83000 ekin = 4.01459300302777 | erot = 2.78352190390201 | epot = -12.4265868206362 | etot = -5.62847191370641 +84000 ekin = 4.0495621060858 | erot = 2.8479662966442 | epot = -12.5260003165346 | etot = -5.62847191380463 +85000 ekin = 4.09049341026889 | erot = 2.91104365381099 | epot = -12.6300089781181 | etot = -5.62847191403819 +86000 ekin = 4.13484812560063 | erot = 2.97201165419083 | epot = -12.7353316940204 | etot = -5.62847191422892 +87000 ekin = 4.18003829184661 | erot = 3.03078479878275 | epot = -12.8392950049953 | etot = -5.6284719143659 +88000 ekin = 4.22360704724739 | erot = 3.08796574000306 | epot = -12.9400447017 | etot = -5.6284719144496 +89000 ekin = 4.26326024607321 | erot = 3.14481288279462 | epot = -13.0365450433356 | etot = -5.62847191446776 +90000 ekin = 4.29588111790608 | erot = 3.20341713776984 | epot = -13.1277701703296 | etot = -5.62847191465366 +91000 ekin = 4.31697784577799 | erot = 3.26736040230122 | epot = -13.2128101626451 | etot = -5.62847191456589 +92000 ekin = 4.3250783734756 | erot = 3.33931601944521 | epot = -13.2928663075894 | etot = -5.62847191466861 +93000 ekin = 4.31872212432174 | erot = 3.42036541916733 | epot = -13.3675594581772 | etot = -5.62847191468809 +94000 ekin = 4.29660005793268 | erot = 3.51205694754354 | epot = -13.4371289201532 | etot = -5.62847191467697 +95000 ekin = 4.25789021838815 | erot = 3.61606475666788 | epot = -13.5024268896661 | etot = -5.62847191461011 +96000 ekin = 4.2025366192647 | erot = 3.73412422729603 | epot = -13.5651327610303 | etot = -5.62847191446958 +97000 ekin = 4.13146529059983 | erot = 3.86803037439235 | epot = -13.6279675793408 | etot = -5.62847191434867 +98000 ekin = 4.04669071975317 | erot = 4.01885670334665 | epot = -13.6940193371941 | etot = -5.62847191409431 +99000 ekin = 3.95128630061856 | erot = 4.18772840013396 | epot = -13.7674866145613 | etot = -5.6284719138088 +100000 ekin = 3.84921784883014 | erot = 4.37558821791212 | epot = -13.8532779802861 | etot = -5.62847191354385 +101000 ekin = 3.74501223923234 | erot = 4.5825842923172 | epot = -13.9560684449131 | etot = -5.62847191336357 +102000 ekin = 3.64330024870495 | erot = 4.80764134110052 | epot = -14.0794135031359 | etot = -5.62847191333045 +103000 ekin = 3.54831662006189 | erot = 5.04811575607487 | epot = -14.2249042896159 | etot = -5.62847191347916 +104000 ekin = 3.46349772064836 | erot = 5.29960820358442 | epot = -14.3915778382021 | etot = -5.62847191396929 +105000 ekin = 3.39136254536159 | erot = 5.5550770435999 | epot = -14.5749115034235 | etot = -5.628471914462 +106000 ekin = 3.33356403744289 | erot = 5.80718759324942 | epot = -14.7692235454824 | etot = -5.62847191479007 +107000 ekin = 3.29209861353571 | erot = 6.04906687386761 | epot = -14.9696374027438 | etot = -5.62847191534052 +108000 ekin = 3.2674848734097 | erot = 6.27418243659718 | epot = -15.1701392258613 | etot = -5.62847191585437 +109000 ekin = 3.25930506886458 | erot = 6.4758541724433 | epot = -15.3636311580673 | etot = -5.62847191675944 +110000 ekin = 3.26568272828949 | erot = 6.64602097207931 | epot = -15.5401756176965 | etot = -5.62847191732771 +111000 ekin = 3.28520059172467 | erot = 6.77857539600323 | epot = -15.6922479055245 | etot = -5.62847191779661 +112000 ekin = 3.31659315707279 | erot = 6.86862760563939 | epot = -15.8136926809225 | etot = -5.62847191821031 +113000 ekin = 3.35860144230777 | erot = 6.91335224014795 | epot = -15.9004256006548 | etot = -5.62847191819904 +114000 ekin = 3.41073468124525 | erot = 6.91406610981162 | epot = -15.9532727088313 | etot = -5.62847191777438 +115000 ekin = 3.47381531534132 | erot = 6.87643065686351 | epot = -15.9787178894049 | etot = -5.62847191720006 +116000 ekin = 3.54886437558636 | erot = 6.80711139529066 | epot = -15.9844476879556 | etot = -5.62847191707855 +117000 ekin = 3.63467409204824 | erot = 6.71320827683544 | epot = -15.9763542854608 | etot = -5.6284719165771 +118000 ekin = 3.72815555523451 | erot = 6.60276001485538 | epot = -15.9593874864246 | etot = -5.62847191633475 +119000 ekin = 3.8242098036383 | erot = 6.48288858478252 | epot = -15.9355703049679 | etot = -5.62847191654706 +120000 ekin = 3.91797748357147 | erot = 6.35662792089839 | epot = -15.9030773212269 | etot = -5.62847191675705 +121000 ekin = 4.00591742043981 | erot = 6.22468993027065 | epot = -15.8590792676424 | etot = -5.62847191693198 +122000 ekin = 4.08550270322333 | erot = 6.08676575288889 | epot = -15.8007403736368 | etot = -5.62847191752457 +123000 ekin = 4.15433540908357 | erot = 5.94071572290355 | epot = -15.7235230494647 | etot = -5.62847191747755 +124000 ekin = 4.21272085203595 | erot = 5.78590733869454 | epot = -15.6271001078556 | etot = -5.62847191712511 +125000 ekin = 4.26325970413181 | erot = 5.62467373686594 | epot = -15.516405357524 | etot = -5.62847191652626 +126000 ekin = 4.30880597980493 | erot = 5.46113290467127 | epot = -15.3984108007456 | etot = -5.62847191626943 +127000 ekin = 4.3513631311099 | erot = 5.29960307371356 | epot = -15.2794381205815 | etot = -5.62847191575806 +128000 ekin = 4.39391383900439 | erot = 5.14386269106642 | epot = -15.166248445447 | etot = -5.62847191537622 +129000 ekin = 4.43858036063557 | erot = 4.99693296064673 | epot = -15.0639852363956 | etot = -5.62847191511328 +130000 ekin = 4.48619887382404 | erot = 4.86092637377837 | epot = -14.9755971627232 | etot = -5.62847191512077 +131000 ekin = 4.53629967745958 | erot = 4.73552279955379 | epot = -14.9002943921684 | etot = -5.62847191515504 +132000 ekin = 4.58794392436588 | erot = 4.62012473201771 | epot = -14.8365405715589 | etot = -5.62847191517533 +133000 ekin = 4.63977927970688 | erot = 4.51475331813831 | epot = -14.7830045130142 | etot = -5.62847191516899 +134000 ekin = 4.69096227444458 | erot = 4.41936571519981 | epot = -14.7387999047798 | etot = -5.62847191513542 +135000 ekin = 4.74083332631883 | erot = 4.33399770983505 | epot = -14.7033029512355 | etot = -5.62847191508162 +136000 ekin = 4.78901374177222 | erot = 4.25873574864683 | epot = -14.6762214054312 | etot = -5.62847191501212 +137000 ekin = 4.83519033966102 | erot = 4.19345584709188 | epot = -14.6571181018621 | etot = -5.62847191510917 +138000 ekin = 4.87857190019093 | erot = 4.13759960010392 | epot = -14.6446434153633 | etot = -5.62847191506846 +139000 ekin = 4.91933904268488 | erot = 4.09041841408072 | epot = -14.6382293717793 | etot = -5.62847191501367 +140000 ekin = 4.95802132610577 | erot = 4.05108530565712 | epot = -14.6375785467319 | etot = -5.62847191496898 +141000 ekin = 4.99519923255229 | erot = 4.01864210163592 | epot = -14.6423132491258 | etot = -5.62847191493756 +142000 ekin = 5.03134031865286 | erot = 3.9921096007244 | epot = -14.651921834306 | etot = -5.62847191492874 +143000 ekin = 5.06663282814527 | erot = 3.97056100872247 | epot = -14.6656657518147 | etot = -5.6284719149469 +144000 ekin = 5.10088003253911 | erot = 3.9531838593667 | epot = -14.6825358068967 | etot = -5.62847191499091 +145000 ekin = 5.13347728619377 | erot = 3.93933318432689 | epot = -14.7012823855759 | etot = -5.62847191505523 +146000 ekin = 5.16346418937017 | erot = 3.92856945833623 | epot = -14.7205055628377 | etot = -5.62847191513127 +147000 ekin = 5.18962884502114 | erot = 3.9206777897017 | epot = -14.7387785499329 | etot = -5.62847191521003 +148000 ekin = 5.21063630105058 | erot = 3.91566839447859 | epot = -14.7547766108122 | etot = -5.62847191528303 +149000 ekin = 5.22515818277348 | erot = 3.91376203385023 | epot = -14.7673921319672 | etot = -5.6284719153435 +150000 ekin = 5.23199081771498 | erot = 3.91536756918944 | epot = -14.7758303022896 | etot = -5.62847191538518 +151000 ekin = 5.2302585743497 | erot = 3.92102977399639 | epot = -14.7797602637321 | etot = -5.62847191538598 +152000 ekin = 5.21970456277725 | erot = 3.93136599417393 | epot = -14.7795424723217 | etot = -5.62847191537049 +153000 ekin = 5.20020715644055 | erot = 3.94729684643089 | epot = -14.7759759181602 | etot = -5.62847191528876 +154000 ekin = 5.17219962281025 | erot = 3.96989664945499 | epot = -14.7705681875129 | etot = -5.62847191524761 +155000 ekin = 5.13597939415339 | erot = 4.00025654377964 | epot = -14.7647078530859 | etot = -5.62847191515283 +156000 ekin = 5.09227456538948 | erot = 4.03969792967945 | epot = -14.7604444100958 | etot = -5.6284719150269 +157000 ekin = 5.04214374655968 | erot = 4.08965648366453 | epot = -14.7602721451249 | etot = -5.62847191490065 +158000 ekin = 4.98664076893875 | erot = 4.15175637520707 | epot = -14.7668690589168 | etot = -5.62847191477102 +159000 ekin = 4.92656708226531 | erot = 4.22693785976786 | epot = -14.7819768568045 | etot = -5.62847191477136 +160000 ekin = 4.86235166665144 | erot = 4.31524574981851 | epot = -14.8060693313562 | etot = -5.62847191488621 +161000 ekin = 4.79340744408571 | erot = 4.41634192155802 | epot = -14.8382212806409 | etot = -5.62847191499721 +162000 ekin = 4.71931679137345 | erot = 4.52911647420422 | epot = -14.8769051807461 | etot = -5.62847191516839 +163000 ekin = 4.63965178838057 | erot = 4.65170333188857 | epot = -14.9198270356149 | etot = -5.6284719153458 +164000 ekin = 4.55406399624446 | erot = 4.78166301740476 | epot = -14.9641989292998 | etot = -5.62847191565063 +165000 ekin = 4.46213996067549 | erot = 4.9153027215904 | epot = -15.005914598208 | etot = -5.62847191594211 +166000 ekin = 4.36388109534935 | erot = 5.04805357548725 | epot = -15.0404065870436 | etot = -5.62847191620698 +167000 ekin = 4.25995046842471 | erot = 5.17511068522386 | epot = -15.0635330700719 | etot = -5.62847191642331 +168000 ekin = 4.15154354282127 | erot = 5.29182746832013 | epot = -15.0718429277141 | etot = -5.6284719165727 +169000 ekin = 4.04026084727452 | erot = 5.39411747728171 | epot = -15.0628502412115 | etot = -5.62847191665525 +170000 ekin = 3.92797723838266 | erot = 5.47890367159956 | epot = -15.0353528265949 | etot = -5.62847191661267 +171000 ekin = 3.81680551395721 | erot = 5.54460219961154 | epot = -14.9898796300193 | etot = -5.62847191645055 +172000 ekin = 3.70912194360746 | erot = 5.59119877272667 | epot = -14.9287926324946 | etot = -5.62847191616047 +173000 ekin = 3.60767008609825 | erot = 5.62020496675955 | epot = -14.8563469686151 | etot = -5.62847191575734 +174000 ekin = 3.51593123142515 | erot = 5.63484613588001 | epot = -14.7792492818543 | etot = -5.62847191454913 +175000 ekin = 3.43946966413688 | erot = 5.64148825118996 | epot = -14.7094298295795 | etot = -5.62847191425268 +176000 ekin = 3.38149964339828 | erot = 5.64304584979489 | epot = -14.6530174072199 | etot = -5.62847191402674 +177000 ekin = 3.34426304280142 | erot = 5.64075589500425 | epot = -14.613490851737 | etot = -5.62847191393132 +178000 ekin = 3.32907821317954 | erot = 5.63429171925213 | epot = -14.5918418466184 | etot = -5.62847191418678 +179000 ekin = 3.33553286829191 | erot = 5.62088708741392 | epot = -14.5848918700454 | etot = -5.62847191433961 +180000 ekin = 3.3633338427711 | erot = 5.59827011329087 | epot = -14.590075870681 | etot = -5.62847191461902 +181000 ekin = 3.41118322744577 | erot = 5.56369949232745 | epot = -14.6033546347466 | etot = -5.6284719149734 +182000 ekin = 3.47666657813831 | erot = 5.51442909119293 | epot = -14.6195675846739 | etot = -5.62847191534263 +183000 ekin = 3.55646627297049 | erot = 5.44847615754669 | epot = -14.6334143461245 | etot = -5.62847191560728 +184000 ekin = 3.64671110623847 | erot = 5.36528131962425 | epot = -14.6404643416894 | etot = -5.62847191582671 +185000 ekin = 3.7429424385421 | erot = 5.26596644090051 | epot = -14.637380795357 | etot = -5.62847191591437 +186000 ekin = 3.84064021177397 | erot = 5.15359326678864 | epot = -14.6227053944198 | etot = -5.62847191585718 +187000 ekin = 3.93563840595001 | erot = 5.03296537332374 | epot = -14.5970756949481 | etot = -5.62847191567436 +188000 ekin = 4.02444308409296 | erot = 4.91004205202559 | epot = -14.5629570515405 | etot = -5.62847191542198 +189000 ekin = 4.10437481570314 | erot = 4.79101157925938 | epot = -14.5238583101457 | etot = -5.62847191518321 +190000 ekin = 4.17348832620003 | erot = 4.68117061833053 | epot = -14.4831308595846 | etot = -5.62847191505407 +191000 ekin = 4.2302884539446 | erot = 4.5838619279884 | epot = -14.442622297024 | etot = -5.62847191509104 +192000 ekin = 4.2735805406068 | erot = 4.49984530057596 | epot = -14.4018977564812 | etot = -5.62847191529842 +193000 ekin = 4.24592911994321 | erot = 4.46741799187356 | epot = -14.341819022694 | etot = -5.62847191087726 +194000 ekin = 4.19994174151085 | erot = 4.47173701960621 | epot = -14.3001506793693 | etot = -5.62847191825224 +195000 ekin = 4.19981139522261 | erot = 4.40365513590485 | epot = -14.2319384423521 | etot = -5.62847191122465 +196000 ekin = 4.18831859750035 | erot = 4.328213784087 | epot = -14.1450042928984 | etot = -5.62847191131101 +197000 ekin = 4.16445522600586 | erot = 4.24686919663538 | epot = -14.0397963337859 | etot = -5.62847191114469 +198000 ekin = 4.1307492037306 | erot = 4.15919636754741 | epot = -13.9184174820272 | etot = -5.62847191074922 +199000 ekin = 4.09062074736305 | erot = 4.06700829110004 | epot = -13.7861009486946 | etot = -5.6284719102315 +200000 ekin = 4.04792338687347 | erot = 3.97356549445519 | epot = -13.6499607909737 | etot = -5.62847190964504 +201000 ekin = 4.00668244919937 | erot = 3.88277215509152 | epot = -13.5179265133942 | etot = -5.62847190910329 +202000 ekin = 3.97063392471906 | erot = 3.79828207702263 | epot = -13.3973879104142 | etot = -5.6284719086725 +203000 ekin = 3.94283665189579 | erot = 3.72290259923935 | epot = -13.2942111595221 | etot = -5.62847190838693 +204000 ekin = 3.92540743372375 | erot = 3.65835216262531 | epot = -13.2122315046004 | etot = -5.62847190825132 +205000 ekin = 3.91946432177547 | erot = 3.60562062221061 | epot = -13.1535568521759 | etot = -5.62847190818981 +206000 ekin = 3.92515912499702 | erot = 3.56510062726708 | epot = -13.1187316605198 | etot = -5.62847190825566 +207000 ekin = 3.94166066189883 | erot = 3.53643554885193 | epot = -13.106568119133 | etot = -5.62847190838225 +208000 ekin = 3.96741904659975 | erot = 3.51909285319074 | epot = -13.1149838083271 | etot = -5.62847190853662 +209000 ekin = 3.99456273873009 | erot = 3.50083315850435 | epot = -13.1238678065952 | etot = -5.62847190936073 +210000 ekin = 4.04796401860738 | erot = 3.49168954891013 | epot = -13.1681254815447 | etot = -5.62847191402719 +211000 ekin = 4.09773342716367 | erot = 3.49304812012984 | epot = -13.2192534546401 | etot = -5.62847190734662 +212000 ekin = 4.14205596974759 | erot = 3.50221111647932 | epot = -13.2727389936944 | etot = -5.62847190746751 +213000 ekin = 4.18461227969667 | erot = 3.51992604962506 | epot = -13.3330102373293 | etot = -5.62847190800754 +214000 ekin = 4.22291801221457 | erot = 3.54318058638054 | epot = -13.3945705067456 | etot = -5.62847190815054 +215000 ekin = 4.25639069944512 | erot = 3.57018634833026 | epot = -13.4550489560127 | etot = -5.62847190823736 +216000 ekin = 4.28517056131255 | erot = 3.59920416165437 | epot = -13.5128466312863 | etot = -5.62847190831941 +217000 ekin = 4.30951457891845 | erot = 3.6286263473057 | epot = -13.5666128346141 | etot = -5.62847190838996 +218000 ekin = 4.33022749098081 | erot = 3.65639118247548 | epot = -13.6150905819366 | etot = -5.62847190848033 +219000 ekin = 4.34822739189298 | erot = 3.68015661121616 | epot = -13.6568559116936 | etot = -5.62847190858443 +220000 ekin = 4.3643728025888 | erot = 3.69755509928487 | epot = -13.6903998105203 | etot = -5.62847190864662 +221000 ekin = 4.37954317243948 | erot = 3.7066097682417 | epot = -13.7146248493744 | etot = -5.6284719086932 +222000 ekin = 4.39451292717598 | erot = 3.70596363375132 | epot = -13.7289484695975 | etot = -5.62847190867022 +223000 ekin = 4.41008213189481 | erot = 3.69513355487105 | epot = -13.7336875953414 | etot = -5.62847190857551 +224000 ekin = 4.42678943726707 | erot = 3.67466536393115 | epot = -13.7299267097397 | etot = -5.6284719085415 +225000 ekin = 4.4446070170142 | erot = 3.64600909387524 | epot = -13.7190880192601 | etot = -5.62847190837067 +226000 ekin = 4.47380092383422 | erot = 3.58830814096065 | epot = -13.6905809780265 | etot = -5.6284719132316 +227000 ekin = 4.56056009805432 | erot = 3.47269306830543 | epot = -13.6617250773591 | etot = -5.62847191099938 +228000 ekin = 4.61083327531231 | erot = 3.40803816010519 | epot = -13.6473433475428 | etot = -5.62847191212525 +229000 ekin = 4.63150013168163 | erot = 3.35898149000111 | epot = -13.6189535337013 | etot = -5.62847191201853 +230000 ekin = 4.65431068144238 | erot = 3.31343017817962 | epot = -13.5962127716248 | etot = -5.62847191200278 +231000 ekin = 4.67934821405078 | erot = 3.27332737526791 | epot = -13.5811475014861 | etot = -5.62847191216744 +232000 ekin = 4.70592354946585 | erot = 3.23944506667347 | epot = -13.5738405284628 | etot = -5.62847191232351 +233000 ekin = 4.73271416122856 | erot = 3.21144788525789 | epot = -13.5726339590472 | etot = -5.62847191256077 +234000 ekin = 4.75943444985412 | erot = 3.19078729233751 | epot = -13.5786936545851 | etot = -5.62847191239346 +235000 ekin = 4.78642241818518 | erot = 3.18021193977121 | epot = -13.595106270404 | etot = -5.62847191244762 +236000 ekin = 4.81315037988696 | erot = 3.18017325335413 | epot = -13.6217955457091 | etot = -5.62847191246801 +237000 ekin = 4.83923297186064 | erot = 3.19145400454097 | epot = -13.6591588888941 | etot = -5.62847191249251 +238000 ekin = 4.86487585932329 | erot = 3.21481908801147 | epot = -13.7081668597499 | etot = -5.62847191241512 +239000 ekin = 4.89063931715455 | erot = 3.25114955282969 | epot = -13.7702607826994 | etot = -5.6284719127152 +240000 ekin = 4.91656145053025 | erot = 3.29901781219886 | epot = -13.8440511755073 | etot = -5.62847191277818 +241000 ekin = 4.94245255089761 | erot = 3.35699698382585 | epot = -13.9279214477277 | etot = -5.62847191300429 +242000 ekin = 4.9676738034646 | erot = 3.42365009426975 | epot = -14.0197958109359 | etot = -5.62847191320155 +243000 ekin = 5.00573446226822 | erot = 3.47030260467981 | epot = -14.104508979209 | etot = -5.62847191226097 +244000 ekin = 5.06987350322707 | erot = 3.50985787352213 | epot = -14.2082032933178 | etot = -5.62847191656865 +245000 ekin = 5.08405115957498 | erot = 3.57323736718823 | epot = -14.2857604930734 | etot = -5.62847196631014 +246000 ekin = 5.13867281569357 | erot = 3.53022410787181 | epot = -14.297368841906 | etot = -5.62847191834066 +247000 ekin = 5.24446071734615 | erot = 3.63707192640274 | epot = -14.5100045566521 | etot = -5.62847191290324 +248000 ekin = 5.23528120841445 | erot = 3.74023330974589 | epot = -14.6039864311697 | etot = -5.62847191300932 +249000 ekin = 5.21260078434817 | erot = 3.837297956608 | epot = -14.6783706538289 | etot = -5.62847191287273 +250000 ekin = 5.17839081249927 | erot = 3.92749000334494 | epot = -14.7343527284516 | etot = -5.62847191260741 +251000 ekin = 5.13586036333573 | erot = 4.01108345358421 | epot = -14.7754157290713 | etot = -5.62847191215138 +252000 ekin = 5.08918292106074 | erot = 4.09018694185419 | epot = -14.8078417745656 | etot = -5.62847191165069 +253000 ekin = 5.04264218495073 | erot = 4.16759058212955 | epot = -14.8387046782889 | etot = -5.62847191120863 +254000 ekin = 4.99116344077593 | erot = 4.24248912288695 | epot = -14.8621245493469 | etot = -5.62847198568401 +255000 ekin = 4.72637462796507 | erot = 4.24407837664817 | epot = -14.5989249325811 | etot = -5.62847192796782 +256000 ekin = 4.59834109997933 | erot = 4.36369782213481 | epot = -14.5905108365242 | etot = -5.62847191441005 +257000 ekin = 4.77089539877043 | erot = 4.60066315318934 | epot = -15.0000305290225 | etot = -5.62847197706276 +258000 ekin = 4.85704242988894 | erot = 4.66807324378547 | epot = -15.1535875814296 | etot = -5.62847190775515 +259000 ekin = 4.89901811471773 | erot = 4.72718635922983 | epot = -15.2546763808734 | etot = -5.62847190692585 +260000 ekin = 4.94107094738753 | erot = 4.79406863687931 | epot = -15.3636114914281 | etot = -5.62847190716125 +261000 ekin = 4.9824230907422 | erot = 4.86508628583352 | epot = -15.475981284638 | etot = -5.62847190806228 +262000 ekin = 5.01659840997744 | erot = 4.93871137850052 | epot = -15.5837816973808 | etot = -5.62847190890283 +263000 ekin = 5.03982661193641 | erot = 5.00983839413939 | epot = -15.6781369155853 | etot = -5.62847190950953 +264000 ekin = 5.0473269634892 | erot = 5.07389667600714 | epot = -15.7496955496047 | etot = -5.62847191010834 +265000 ekin = 5.03448807084051 | erot = 5.12688367714911 | epot = -15.7898436586299 | etot = -5.62847191064033 +266000 ekin = 4.99773438958486 | erot = 5.16480683533175 | epot = -15.791013135968 | etot = -5.62847191105136 +267000 ekin = 4.93508497405026 | erot = 5.18388050751387 | epot = -15.747437392869 | etot = -5.62847191130489 +268000 ekin = 4.84654531469559 | erot = 5.1806346855983 | epot = -15.6556519116799 | etot = -5.62847191138598 +269000 ekin = 4.73423214273252 | erot = 5.1519885973249 | epot = -15.5146926513497 | etot = -5.62847191129228 +270000 ekin = 4.60224202247072 | erot = 5.09540688817256 | epot = -15.3261208188833 | etot = -5.62847190824006 +271000 ekin = 4.45636876653434 | erot = 5.00923317388234 | epot = -15.0940738481856 | etot = -5.62847190776888 +272000 ekin = 4.30375505733966 | erot = 4.89315778303985 | epot = -14.8253847474784 | etot = -5.62847190709885 +273000 ekin = 4.15244061478458 | erot = 4.74862648122846 | epot = -14.5295390022765 | etot = -5.62847190626348 +274000 ekin = 4.01137482333106 | erot = 4.5789667245575 | epot = -14.2188134532047 | etot = -5.62847190531616 +275000 ekin = 3.87388872891049 | erot = 4.3895080579432 | epot = -13.8918687169693 | etot = -5.6284719301156 +276000 ekin = 3.70828148349361 | erot = 4.18975567949233 | epot = -13.5265090654534 | etot = -5.62847190246743 +277000 ekin = 3.74025187939912 | erot = 3.98894405209637 | epot = -13.3576678645567 | etot = -5.62847193306118 +278000 ekin = 3.74221760775116 | erot = 3.77038543691051 | epot = -13.1410749479052 | etot = -5.62847190324349 +279000 ekin = 3.75220115766653 | erot = 3.55790331813957 | epot = -12.9385763794507 | etot = -5.62847190364464 +280000 ekin = 3.77561814014657 | erot = 3.35781654491971 | epot = -12.7619065883777 | etot = -5.62847190331142 +281000 ekin = 3.81272927485115 | erot = 3.17409695195876 | epot = -12.6152981298196 | etot = -5.62847190300969 +282000 ekin = 3.86501988037386 | erot = 3.00952640154724 | epot = -12.503018184212 | etot = -5.62847190229088 +283000 ekin = 3.93628900407809 | erot = 2.8661316818177 | epot = -12.4308925881356 | etot = -5.62847190223979 +284000 ekin = 4.0270270305153 | erot = 2.74480306500081 | epot = -12.4003019979166 | etot = -5.62847190240049 +285000 ekin = 4.14139706641422 | erot = 2.64599110157996 | epot = -12.4158600691845 | etot = -5.62847190119033 +286000 ekin = 4.28525774919445 | erot = 2.56950762489452 | epot = -12.4832372763396 | etot = -5.62847190225059 +287000 ekin = 4.44987555796749 | erot = 2.51493810068656 | epot = -12.5932855609754 | etot = -5.62847190232132 +288000 ekin = 4.63520922265897 | erot = 2.48100112556068 | epot = -12.744682251566 | etot = -5.6284719033463 +289000 ekin = 4.83125797006575 | erot = 2.46527241540077 | epot = -12.9250022897052 | etot = -5.62847190423864 +290000 ekin = 5.02763799220291 | erot = 2.4654243568242 | epot = -13.1215342541163 | etot = -5.62847190508923 +291000 ekin = 5.21465468576449 | erot = 2.47913524145117 | epot = -13.3222618329834 | etot = -5.6284719057677 +292000 ekin = 5.38472348790597 | erot = 2.50416430329569 | epot = -13.5173596974435 | etot = -5.62847190624189 +293000 ekin = 5.5330248706311 | erot = 2.53823701976809 | epot = -13.6997337969643 | etot = -5.62847190656515 +294000 ekin = 5.65718701899536 | erot = 2.57877496353416 | epot = -13.864433889344 | etot = -5.6284719068145 +295000 ekin = 5.75652780496621 | erot = 2.62269919784431 | epot = -14.007698909843 | etot = -5.62847190703252 +296000 ekin = 5.83139499491419 | erot = 2.6665217122924 | epot = -14.1263886144181 | etot = -5.6284719072115 +297000 ekin = 5.88282356332146 | erot = 2.70675614330257 | epot = -14.2180516139381 | etot = -5.62847190731405 +298000 ekin = 5.91239748765179 | erot = 2.74048494300791 | epot = -14.2813543379722 | etot = -5.62847190731251 +299000 ekin = 5.92208198046436 | erot = 2.76585299301949 | epot = -14.3164068806928 | etot = -5.62847190720895 +300000 ekin = 5.91390942018729 | erot = 2.78233336188307 | epot = -14.324714689099 | etot = -5.6284719070286 +301000 ekin = 5.88962133511172 | erot = 2.79074353675468 | epot = -14.3088367786641 | etot = -5.62847190679768 +302000 ekin = 5.8504878142078 | erot = 2.79307875791172 | epot = -14.2720384786454 | etot = -5.6284719065259 +303000 ekin = 5.79743517876747 | erot = 2.79223225552008 | epot = -14.2181393405006 | etot = -5.62847190621301 +304000 ekin = 5.7312434076019 | erot = 2.79262915088754 | epot = -14.1523444641561 | etot = -5.62847190566669 +305000 ekin = 5.65258268469364 | erot = 2.79940899090737 | epot = -14.0804635809857 | etot = -5.62847190538469 +306000 ekin = 5.56254653522508 | erot = 2.81503734234927 | epot = -14.0060557827357 | etot = -5.62847190516136 +307000 ekin = 5.46251129680086 | erot = 2.84075892386076 | epot = -13.9317421256988 | etot = -5.62847190503716 +308000 ekin = 5.35391293499096 | erot = 2.87633235164342 | epot = -13.8587171916696 | etot = -5.62847190503525 +309000 ekin = 5.23805007410738 | erot = 2.91996940723619 | epot = -13.7864913863822 | etot = -5.6284719050386 +310000 ekin = 5.11613875821451 | erot = 2.96880482960497 | epot = -13.7134154931085 | etot = -5.62847190528902 +311000 ekin = 4.98925852658179 | erot = 3.01839769776313 | epot = -13.6361281298157 | etot = -5.62847190547077 +312000 ekin = 4.85867326621007 | erot = 3.06421411594136 | epot = -13.5513592877764 | etot = -5.62847190562498 +313000 ekin = 4.72585112666007 | erot = 3.1023659033067 | epot = -13.4566889356335 | etot = -5.62847190566677 +314000 ekin = 4.59293421044821 | erot = 3.13002199529812 | epot = -13.3514281113063 | etot = -5.62847190555992 +315000 ekin = 4.46270669970081 | erot = 3.14588950388386 | epot = -13.2370681089054 | etot = -5.62847190532072 +316000 ekin = 4.3384545703267 | erot = 3.15016989319031 | epot = -13.1170963685052 | etot = -5.62847190498817 +317000 ekin = 4.22370149065743 | erot = 3.14429402988067 | epot = -12.996467425148 | etot = -5.62847190460986 +318000 ekin = 4.12188681799284 | erot = 3.13056754979034 | epot = -12.8809262720121 | etot = -5.62847190422894 +319000 ekin = 4.03607214170579 | erot = 3.11184182788027 | epot = -12.77638587346 | etot = -5.62847190387392 +320000 ekin = 3.96873641007762 | erot = 3.09128048612704 | epot = -12.6884887997606 | etot = -5.62847190355594 +321000 ekin = 3.92167797368586 | erot = 3.07226107994919 | epot = -12.6224109569088 | etot = -5.62847190327372 +322000 ekin = 3.89600971422213 | erot = 3.05833648375385 | epot = -12.5828181010071 | etot = -5.62847190303107 +323000 ekin = 3.89216326552103 | erot = 3.05323078721206 | epot = -12.5738659555728 | etot = -5.62847190283971 +324000 ekin = 3.90971752721543 | erot = 3.06065920138556 | epot = -12.5988486316037 | etot = -5.62847190300271 +325000 ekin = 3.94474197768388 | erot = 3.08325557843867 | epot = -12.6564694593744 | etot = -5.62847190325185 +326000 ekin = 3.99225791213231 | erot = 3.1213166619738 | epot = -12.7420464778809 | etot = -5.62847190377475 +327000 ekin = 4.04715751820597 | erot = 3.17277573874842 | epot = -12.8484051615311 | etot = -5.6284719045767 +328000 ekin = 4.10306827951536 | erot = 3.23289809102827 | epot = -12.9644382761474 | etot = -5.6284719056038 +329000 ekin = 4.1529407779893 | erot = 3.29460254687961 | epot = -13.0760152315458 | etot = -5.62847190667689 +330000 ekin = 4.19046086380311 | erot = 3.34957314359943 | epot = -13.1685059149075 | etot = -5.628471907505 +331000 ekin = 4.21187936706255 | erot = 3.3898915326679 | epot = -13.2302428077012 | etot = -5.62847190797073 +332000 ekin = 4.21589857654889 | erot = 3.410750943744 | epot = -13.2551214281506 | etot = -5.62847190785773 +333000 ekin = 4.20485266001253 | erot = 3.4117439982385 | epot = -13.2450685654485 | etot = -5.62847190719748 +334000 ekin = 4.18435368277225 | erot = 3.39692225042827 | epot = -13.2097478393621 | etot = -5.62847190616153 +335000 ekin = 4.16205455862581 | erot = 3.37367623592429 | epot = -13.1642026995401 | etot = -5.62847190499001 +336000 ekin = 4.14609491421859 | erot = 3.3509330966453 | epot = -13.1254999147712 | etot = -5.62847190390733 +337000 ekin = 4.14364358932779 | erot = 3.33736964604109 | epot = -13.1094851384434 | etot = -5.62847190307457 +338000 ekin = 4.15982493124777 | erot = 3.33968220641345 | epot = -13.1279790403949 | etot = -5.62847190273368 +339000 ekin = 4.19714166717843 | erot = 3.36120406393393 | epot = -13.1868176337222 | etot = -5.62847190260982 +340000 ekin = 4.2551847438325 | erot = 3.4039445653371 | epot = -13.2876012119721 | etot = -5.62847190280253 +341000 ekin = 4.33079125362424 | erot = 3.46797257817826 | epot = -13.4272357350448 | etot = -5.62847190324226 +342000 ekin = 4.41854745260805 | erot = 3.55173943759857 | epot = -13.598758794057 | etot = -5.62847190385035 +343000 ekin = 4.51153864840457 | erot = 3.65250494550999 | epot = -13.7925154984656 | etot = -5.62847190455105 +344000 ekin = 4.60219231319681 | erot = 3.76671918648665 | epot = -13.997383404942 | etot = -5.62847190525855 +345000 ekin = 4.68312343521548 | erot = 3.89042211425568 | epot = -14.2020174553784 | etot = -5.62847190590722 +346000 ekin = 4.74786790541098 | erot = 4.01955036385073 | epot = -14.3958901757075 | etot = -5.6284719064458 +347000 ekin = 4.79150376887216 | erot = 4.1501952988555 | epot = -14.5701709745265 | etot = -5.62847190679885 +348000 ekin = 4.81117855586204 | erot = 4.27877359765812 | epot = -14.7184240605732 | etot = -5.62847190705307 +349000 ekin = 4.80564918859609 | erot = 4.4020566269382 | epot = -14.8361777227061 | etot = -5.62847190717178 +350000 ekin = 4.7754594532902 | erot = 4.51714564006845 | epot = -14.9210770005556 | etot = -5.62847190719693 +351000 ekin = 4.72262273321685 | erot = 4.62116010890004 | epot = -14.9722547493249 | etot = -5.62847190720796 +352000 ekin = 4.65007958813433 | erot = 4.71078593022506 | epot = -14.989337425643 | etot = -5.62847190728361 +353000 ekin = 4.56109157464307 | erot = 4.78180335585299 | epot = -14.9713668379626 | etot = -5.62847190746653 +354000 ekin = 4.45876151245249 | erot = 4.82895979648526 | epot = -14.9161932166645 | etot = -5.6284719077268 +355000 ekin = 4.34584612944072 | erot = 4.84663553109637 | epot = -14.8209535684655 | etot = -5.62847190792837 +356000 ekin = 4.22495470319457 | erot = 4.83038190909228 | epot = -14.68380852018 | etot = -5.62847190789319 +357000 ekin = 4.09903296593331 | erot = 4.77873075093692 | epot = -14.5062356243563 | etot = -5.6284719074861 +358000 ekin = 3.97178667554692 | erot = 4.69444561049185 | epot = -14.2947041927515 | etot = -5.62847190671276 +359000 ekin = 3.84767298928416 | erot = 4.58431182212931 | epot = -14.0604567171694 | etot = -5.62847190575592 +360000 ekin = 3.73136439807966 | erot = 4.45746613156864 | epot = -13.8173024344097 | etot = -5.62847190476144 +361000 ekin = 3.62758093165255 | erot = 4.32379064504548 | epot = -13.5798434807329 | etot = -5.62847190403486 +362000 ekin = 3.54294892306986 | erot = 4.19358097113779 | epot = -13.3650017978886 | etot = -5.6284719036809 +363000 ekin = 3.47837311692254 | erot = 4.07207692081703 | epot = -13.1789219413003 | etot = -5.62847190356078 +364000 ekin = 3.43225009807465 | erot = 3.96193194141269 | epot = -13.0226539430779 | etot = -5.62847190359055 +365000 ekin = 3.40198388465267 | erot = 3.86460642704947 | epot = -12.8950622153906 | etot = -5.62847190368841 +366000 ekin = 3.38451833854459 | erot = 3.78104622244357 | epot = -12.7940364647728 | etot = -5.62847190378467 +367000 ekin = 3.37682483160575 | erot = 3.7121800085712 | epot = -12.7174767440217 | etot = -5.6284719038448 +368000 ekin = 3.37625204141101 | erot = 3.65912147822589 | epot = -12.6638454234932 | etot = -5.62847190385628 +369000 ekin = 3.38074636729424 | erot = 3.62312680344321 | epot = -12.6323450745658 | etot = -5.62847190382834 +370000 ekin = 3.38894636701411 | erot = 3.60538856637043 | epot = -12.6228068372074 | etot = -5.62847190382282 +371000 ekin = 3.40011634062708 | erot = 3.60672333638067 | epot = -12.6353115807575 | etot = -5.62847190374974 +372000 ekin = 3.41430323565628 | erot = 3.62748920224198 | epot = -12.6702643415996 | etot = -5.62847190370131 +373000 ekin = 3.43217624798381 | erot = 3.66740997409027 | epot = -12.7280581256201 | etot = -5.62847190354598 +374000 ekin = 3.45538314688893 | erot = 3.72532070767081 | epot = -12.8091757581902 | etot = -5.62847190363042 +375000 ekin = 3.48458983106171 | erot = 3.79950576967025 | epot = -12.9125675044908 | etot = -5.62847190375884 +376000 ekin = 3.519946308663 | erot = 3.88772077542516 | epot = -13.0361389880165 | etot = -5.62847190392834 +377000 ekin = 3.56162263242343 | erot = 3.98718032088155 | epot = -13.1772748574015 | etot = -5.62847190409652 +378000 ekin = 3.6100922902232 | erot = 4.09470007582941 | epot = -13.3332642703601 | etot = -5.62847190430747 +379000 ekin = 3.66621939255748 | erot = 4.20668278517705 | epot = -13.5013740821801 | etot = -5.62847190444559 +380000 ekin = 3.73222313439189 | erot = 4.31893025307307 | epot = -13.6796252923471 | etot = -5.62847190488211 +381000 ekin = 3.80656943727892 | erot = 4.42661769096398 | epot = -13.8616590336969 | etot = -5.62847190545403 +382000 ekin = 3.88594558530565 | erot = 4.52459411507408 | epot = -14.0390116064667 | etot = -5.62847190608696 +383000 ekin = 3.96695090004012 | erot = 4.60747433896425 | epot = -14.2028971457321 | etot = -5.62847190672769 +384000 ekin = 4.0461964507197 | erot = 4.66967915258677 | epot = -14.3443475106066 | etot = -5.62847190730011 +385000 ekin = 4.12092029141552 | erot = 4.70599192063093 | epot = -14.4553841197197 | etot = -5.62847190767323 +386000 ekin = 4.18945537166368 | erot = 4.71237691680877 | epot = -14.5303041965821 | etot = -5.62847190810968 +387000 ekin = 4.24770733747877 | erot = 4.68531871642997 | epot = -14.5614979619664 | etot = -5.62847190805767 +388000 ekin = 4.29400518234331 | erot = 4.624330647637 | epot = -14.5468077376945 | etot = -5.62847190771423 +389000 ekin = 4.32973751036583 | erot = 4.53230747813147 | epot = -14.4905168956653 | etot = -5.62847190716798 +390000 ekin = 4.35696496433089 | erot = 4.41432356912958 | epot = -14.3997604400326 | etot = -5.62847190657214 +391000 ekin = 4.37768888460709 | erot = 4.27672754998431 | epot = -14.2828883405318 | etot = -5.62847190594035 +392000 ekin = 4.39398588700049 | erot = 4.12625191222807 | epot = -14.1487097046122 | etot = -5.6284719053836 +393000 ekin = 4.40738241117029 | erot = 3.96936593193603 | epot = -14.0052202479334 | etot = -5.62847190482706 +394000 ekin = 4.41937568154045 | erot = 3.81285278685682 | epot = -13.8607003730639 | etot = -5.62847190466665 +395000 ekin = 4.42988768162593 | erot = 3.66065946574567 | epot = -13.7190190519064 | etot = -5.62847190453479 +396000 ekin = 4.43847476587206 | erot = 3.5152560321435 | epot = -13.582202702411 | etot = -5.62847190439546 +397000 ekin = 4.44517728394754 | erot = 3.37891512777114 | epot = -13.4525643159392 | etot = -5.62847190422053 +398000 ekin = 4.45064950023435 | erot = 3.25392386318359 | epot = -13.3330452674182 | etot = -5.62847190400029 +399000 ekin = 4.45613851374602 | erot = 3.14269651881333 | epot = -13.2273069363619 | etot = -5.62847190380256 +400000 ekin = 4.46297608302819 | erot = 3.04745583065118 | epot = -13.1389038172284 | etot = -5.62847190354901 +401000 ekin = 4.47275545998799 | erot = 2.97053701411079 | epot = -13.0717643774621 | etot = -5.62847190336335 +402000 ekin = 4.4867233669823 | erot = 2.91396522580327 | epot = -13.0291604961298 | etot = -5.62847190334424 +403000 ekin = 4.50482841069757 | erot = 2.87870251809813 | epot = -13.0120028324148 | etot = -5.62847190361907 +404000 ekin = 4.52484325728014 | erot = 2.86379686214802 | epot = -13.0171120236836 | etot = -5.6284719042554 +405000 ekin = 4.54178669950829 | erot = 2.86535120568894 | epot = -13.035609810678 | etot = -5.62847190548074 +406000 ekin = 4.54812186974468 | erot = 2.87565623453592 | epot = -13.052250010881 | etot = -5.62847190660039 +407000 ekin = 4.53567765658788 | erot = 2.88781666333265 | epot = -13.0519662273462 | etot = -5.62847190742564 +408000 ekin = 4.49806839868194 | erot = 2.89717319274415 | epot = -13.0237134990795 | etot = -5.62847190765341 +409000 ekin = 4.4328904182026 | erot = 2.90293173428735 | epot = -12.9642940597694 | etot = -5.62847190727948 +410000 ekin = 4.34222243506053 | erot = 2.90784571762984 | epot = -12.8785400592398 | etot = -5.6284719065494 +411000 ekin = 4.23122328976019 | erot = 2.91632332330227 | epot = -12.7760185188611 | etot = -5.62847190579869 +412000 ekin = 4.10591302463055 | erot = 2.9323426322671 | epot = -12.6667275621366 | etot = -5.62847190523896 +413000 ekin = 3.97147909130296 | erot = 2.9582687533961 | epot = -12.5582197496086 | etot = -5.62847190490952 +414000 ekin = 3.83169645323166 | erot = 2.99487215443308 | epot = -12.4550405124112 | etot = -5.62847190474651 +415000 ekin = 3.68915556881038 | erot = 3.04191716157642 | epot = -12.3595446350554 | etot = -5.62847190466862 +416000 ekin = 3.54575553252049 | erot = 3.09878213618451 | epot = -12.2730095733204 | etot = -5.62847190461537 +417000 ekin = 3.40315271141066 | erot = 3.164842467978 | epot = -12.196467083944 | etot = -5.62847190455536 +418000 ekin = 3.26306253868106 | erot = 3.23960054560962 | epot = -12.1311349887671 | etot = -5.62847190447641 +419000 ekin = 3.12743539440816 | erot = 3.32265867818775 | epot = -12.0785659769723 | etot = -5.62847190437633 +420000 ekin = 2.99854685242666 | erot = 3.41362396353234 | epot = -12.0406427202186 | etot = -5.62847190425955 +421000 ekin = 2.87901712486664 | erot = 3.51197880386987 | epot = -12.0194678328765 | etot = -5.62847190413994 +422000 ekin = 2.77174596046411 | erot = 3.61690112211165 | epot = -12.0171189866207 | etot = -5.62847190404499 +423000 ekin = 2.67973794658802 | erot = 3.72700827493852 | epot = -12.035218125545 | etot = -5.62847190401841 +424000 ekin = 2.60579870922907 | erot = 3.84002717535674 | epot = -12.0742977887019 | etot = -5.62847190411612 +425000 ekin = 2.55208954521947 | erot = 3.95244167900237 | epot = -12.1330031286242 | etot = -5.62847190440239 +426000 ekin = 2.51954653039535 | erot = 4.05920212813651 | epot = -12.2072205634654 | etot = -5.62847190493355 +427000 ekin = 2.5072589388593 | erot = 4.15363681835807 | epot = -12.2893676629362 | etot = -5.62847190571882 +428000 ekin = 2.51210485170757 | erot = 4.22782399619353 | epot = -12.3684007545544 | etot = -5.62847190665333 +429000 ekin = 2.52911833228889 | erot = 4.27377369076429 | epot = -12.4313639305373 | etot = -5.62847190748416 +430000 ekin = 2.55284926696839 | erot = 4.28551618829766 | epot = -12.4668373631587 | etot = -5.62847190789266 +431000 ekin = 2.5792413941596 | erot = 4.26142412038931 | epot = -12.4691374222357 | etot = -5.62847190768682 +432000 ekin = 2.60692475462905 | erot = 4.20541068247442 | epot = -12.4408073440443 | etot = -5.62847190694087 +433000 ekin = 2.63712842978732 | erot = 4.12604912501915 | epot = -12.391649460746 | etot = -5.62847190593952 +434000 ekin = 2.67245542238064 | erot = 4.03405948921703 | epot = -12.3349868165901 | etot = -5.62847190499243 +435000 ekin = 2.71543854637315 | erot = 3.93961255971203 | epot = -12.2835230103731 | etot = -5.62847190428796 +436000 ekin = 2.7676099133887 | erot = 3.85063248523838 | epot = -12.2467143025076 | etot = -5.62847190388056 +437000 ekin = 2.82920515669222 | erot = 3.77223859651331 | epot = -12.229915656936 | etot = -5.62847190373046 +438000 ekin = 2.89929820056594 | erot = 3.70707509976307 | epot = -12.2348452041008 | etot = -5.62847190377184 +439000 ekin = 2.9760933415326 | erot = 3.65590372390477 | epot = -12.2604689693817 | etot = -5.6284719039443 +440000 ekin = 3.05720906610823 | erot = 3.61815200785468 | epot = -12.3038329781675 | etot = -5.62847190420454 +441000 ekin = 3.13989672826847 | erot = 3.59232302401357 | epot = -12.3606916568039 | etot = -5.62847190452184 +442000 ekin = 3.22119927516582 | erot = 3.57626892521649 | epot = -12.4259401052597 | etot = -5.62847190487744 +443000 ekin = 3.29807867299877 | erot = 3.56737972997483 | epot = -12.4939303082247 | etot = -5.62847190525111 +444000 ekin = 3.36753883941706 | erot = 3.56276348928583 | epot = -12.5587742343254 | etot = -5.6284719056225 +445000 ekin = 3.4267604657865 | erot = 3.5594202591977 | epot = -12.6146526309536 | etot = -5.62847190596943 +446000 ekin = 3.4732438364428 | erot = 3.55443462309391 | epot = -12.6561503658096 | etot = -5.6284719062729 +447000 ekin = 3.50497354373429 | erot = 3.54511419619686 | epot = -12.6785596464417 | etot = -5.62847190651056 +448000 ekin = 3.52056213080159 | erot = 3.52974100709658 | epot = -12.6787750444224 | etot = -5.62847190652427 +449000 ekin = 3.51939696587387 | erot = 3.50705904510086 | epot = -12.654927917584 | etot = -5.62847190660929 +450000 ekin = 3.5016453604961 | erot = 3.47565071064701 | epot = -12.6057679777469 | etot = -5.6284719066038 +451000 ekin = 3.46824790703459 | erot = 3.43472151201005 | epot = -12.5314413255503 | etot = -5.62847190650569 +452000 ekin = 3.42090312732073 | erot = 3.38414558727626 | epot = -12.4335206209132 | etot = -5.62847190631618 +453000 ekin = 3.36201791823597 | erot = 3.32449206043664 | epot = -12.314981884713 | etot = -5.62847190604043 +454000 ekin = 3.2946331605557 | erot = 3.2570173981732 | epot = -12.1801224644173 | etot = -5.62847190568836 +455000 ekin = 3.22233274893701 | erot = 3.18360703275134 | epot = -12.034411686962 | etot = -5.62847190527366 +456000 ekin = 3.14914248623648 | erot = 3.1066699219646 | epot = -11.8842843130161 | etot = -5.62847190481507 +457000 ekin = 3.07939737168114 | erot = 3.02894564057018 | epot = -11.7368149165949 | etot = -5.62847190434356 +458000 ekin = 3.01756413263389 | erot = 2.95322108561181 | epot = -11.5992571221015 | etot = -5.62847190385585 +459000 ekin = 2.96810632519469 | erot = 2.88249754734906 | epot = -11.4790757759526 | etot = -5.62847190340889 +460000 ekin = 2.93513888999174 | erot = 2.81955267519756 | epot = -11.3831634682281 | etot = -5.62847190303883 +461000 ekin = 2.92205746385285 | erot = 2.76669234906914 | epot = -11.3172217157053 | etot = -5.62847190278331 +462000 ekin = 2.93114290147914 | erot = 2.72556812594822 | epot = -11.2851829301037 | etot = -5.62847190267634 +463000 ekin = 2.96319319678514 | erot = 2.69703193760489 | epot = -11.2886970371302 | etot = -5.62847190274017 +464000 ekin = 3.01726238567802 | erot = 2.68105615129255 | epot = -11.3267904399496 | etot = -5.62847190297905 +465000 ekin = 3.09058398931814 | erot = 2.67674994758071 | epot = -11.3958058402727 | etot = -5.62847190337382 +466000 ekin = 3.17872270900337 | erot = 2.68248866699199 | epot = -11.4896832798798 | etot = -5.6284719038844 +467000 ekin = 3.27594114496388 | erot = 2.69614045584313 | epot = -11.6005535052654 | etot = -5.62847190445843 +468000 ekin = 3.37571282134116 | erot = 2.71534026238797 | epot = -11.7195249887722 | etot = -5.6284719050431 +469000 ekin = 3.47128178262872 | erot = 2.73774679761809 | epot = -11.8375004858403 | etot = -5.62847190559353 +470000 ekin = 3.55617737698809 | erot = 2.76123628660059 | epot = -11.9458855696663 | etot = -5.62847190607764 +471000 ekin = 3.62463309398908 | erot = 2.7840279000278 | epot = -12.0371329004895 | etot = -5.62847190647262 +472000 ekin = 3.6719055989109 | erot = 2.80477124777919 | epot = -12.1051487534503 | etot = -5.62847190676026 +473000 ekin = 3.69451868438929 | erot = 2.8226311614059 | epot = -12.1456217527189 | etot = -5.62847190692371 +474000 ekin = 3.69045746328685 | erot = 2.83737882568705 | epot = -12.1563081959231 | etot = -5.62847190694923 +475000 ekin = 3.6593211634728 | erot = 2.84946541727549 | epot = -12.137258487577 | etot = -5.62847190682866 +476000 ekin = 3.60242486134417 | erot = 2.86004016499793 | epot = -12.0909369329056 | etot = -5.6284719065635 +477000 ekin = 3.52282746235149 | erot = 2.87088465737282 | epot = -12.0221840258896 | etot = -5.6284719061653 +478000 ekin = 3.42525452624621 | erot = 2.88424967272427 | epot = -11.9379761046398 | etot = -5.62847190566935 +479000 ekin = 3.31588349733366 | erot = 2.90254646899046 | epot = -11.8469018714438 | etot = -5.6284719051197 +480000 ekin = 3.20192949240033 | erot = 2.92801081394181 | epot = -11.7584122109241 | etot = -5.62847190458198 +481000 ekin = 3.09102106834982 | erot = 2.96227510044524 | epot = -11.6817680729323 | etot = -5.62847190413723 +482000 ekin = 2.99039932395874 | erot = 3.00590839373353 | epot = -11.6247796215598 | etot = -5.62847190386749 +483000 ekin = 2.90605693339778 | erot = 3.057998029687 | epot = -11.5925268669243 | etot = -5.62847190383955 +484000 ekin = 2.84200171520451 | erot = 3.11586840868176 | epot = -11.5863420279687 | etot = -5.62847190408239 +485000 ekin = 2.81072036470337 | erot = 3.03665546450253 | epot = -11.4758477217461 | etot = -5.62847189254017 +486000 ekin = 2.99172671803144 | erot = 2.8902858860562 | epot = -11.5104845148187 | etot = -5.6284719107311 +487000 ekin = 3.04661020878249 | erot = 2.8951625715582 | epot = -11.570244685978 | etot = -5.62847190563732 +488000 ekin = 3.02813445458055 | erot = 2.91755814176744 | epot = -11.5741645018864 | etot = -5.62847190553838 +489000 ekin = 3.02918173187053 | erot = 2.94703274344757 | epot = -11.6046863809234 | etot = -5.62847190560528 +490000 ekin = 3.04920929974131 | erot = 2.98299921442212 | epot = -11.6606804199871 | etot = -5.62847190582362 +491000 ekin = 3.08564623422607 | erot = 3.02458607706386 | epot = -11.738704217412 | etot = -5.6284719061221 +492000 ekin = 3.1342665021678 | erot = 3.07113014043047 | epot = -11.8338685490392 | etot = -5.62847190644092 +493000 ekin = 3.19024782358984 | erot = 3.1224673638186 | epot = -11.9411870940572 | etot = -5.62847190664872 +494000 ekin = 3.24418110409375 | erot = 3.17757093534113 | epot = -12.0502240479546 | etot = -5.62847200851974 +495000 ekin = 3.12930691892923 | erot = 3.12025770016925 | epot = -11.8780365339305 | etot = -5.62847191483198 +496000 ekin = 3.38154400840661 | erot = 3.12702216687179 | epot = -12.1370381394914 | etot = -5.62847196421296 +497000 ekin = 3.53796334308702 | erot = 3.21345240190075 | epot = -12.3798876662285 | etot = -5.62847192124069 +498000 ekin = 3.54725242248558 | erot = 3.31274815699891 | epot = -12.4884725007429 | etot = -5.62847192125837 +499000 ekin = 3.54686752395165 | erot = 3.42936350676291 | epot = -12.6047029520642 | etot = -5.62847192134968 +500000 ekin = 3.53611629145284 | erot = 3.56214471853519 | epot = -12.7267329315047 | etot = -5.62847192151662 +501000 ekin = 3.51474019583872 | erot = 3.70831240067005 | epot = -12.8515245182709 | etot = -5.62847192176214 +502000 ekin = 3.48291543615718 | erot = 3.8635159786248 | epot = -12.9749033367771 | etot = -5.62847192199511 +503000 ekin = 3.44167367982098 | erot = 4.02200657199432 | epot = -13.0921521741673 | etot = -5.62847192235205 +504000 ekin = 3.39166561935164 | erot = 4.17733332046514 | epot = -13.1974708625621 | etot = -5.62847192274537 +505000 ekin = 3.33344269447494 | erot = 4.32266370131248 | epot = -13.2845783189239 | etot = -5.62847192313651 +506000 ekin = 3.26726906275998 | erot = 4.45157764167683 | epot = -13.3473186278406 | etot = -5.62847192340378 +507000 ekin = 3.19388361646075 | erot = 4.55898983233121 | epot = -13.3813453722816 | etot = -5.62847192348966 +508000 ekin = 3.11462724045838 | erot = 4.64207406475665 | epot = -13.385173228554 | etot = -5.62847192333901 +509000 ekin = 3.03154551887422 | erot = 4.70083202647248 | epot = -13.360849468307 | etot = -5.6284719229603 +510000 ekin = 2.94513058609306 | erot = 4.73730594225058 | epot = -13.3109084508342 | etot = -5.62847192249056 +511000 ekin = 2.85640718492639 | erot = 4.75516581384965 | epot = -13.2400449207019 | etot = -5.62847192192582 +512000 ekin = 2.76854482523754 | erot = 4.75962991524841 | epot = -13.1566466618552 | etot = -5.62847192136923 +513000 ekin = 2.68465921482265 | erot = 4.75599513194798 | epot = -13.0691262676736 | etot = -5.62847192090298 +514000 ekin = 2.60745568313821 | erot = 4.74870168659019 | epot = -12.984629290316 | etot = -5.62847192058764 +515000 ekin = 2.53899080264135 | erot = 4.74082869236398 | epot = -12.9082914154155 | etot = -5.62847192041015 +516000 ekin = 2.48057862897191 | erot = 4.73416754059327 | epot = -12.8432180899264 | etot = -5.62847192036126 +517000 ekin = 2.43281299021006 | erot = 4.72933651066864 | epot = -12.7906214212866 | etot = -5.62847192040792 +518000 ekin = 2.39567246201647 | erot = 4.72611868187727 | epot = -12.7502630644033 | etot = -5.62847192050952 +519000 ekin = 2.36868008078425 | erot = 4.72386163450201 | epot = -12.7210136359116 | etot = -5.62847192062535 +520000 ekin = 2.351090680328 | erot = 4.72186744267955 | epot = -12.7014300437272 | etot = -5.62847192071969 +521000 ekin = 2.34207426125026 | erot = 4.71970227690684 | epot = -12.6902484589283 | etot = -5.62847192077116 +522000 ekin = 2.34085858397537 | erot = 4.71735113717328 | epot = -12.6866816419269 | etot = -5.62847192077827 +523000 ekin = 2.34541603966011 | erot = 4.65571671246147 | epot = -12.6296046826087 | etot = -5.62847193048713 +524000 ekin = 2.39460269545043 | erot = 4.54409239654082 | epot = -12.5671670122753 | etot = -5.62847192028407 +525000 ekin = 2.51755565356127 | erot = 4.49060445310787 | epot = -12.6366320323991 | etot = -5.62847192572995 +526000 ekin = 2.63891940342127 | erot = 4.49670026119053 | epot = -12.7640916024026 | etot = -5.62847193779077 +527000 ekin = 2.68130557076811 | erot = 4.5050333736858 | epot = -12.8148108745534 | etot = -5.62847193009947 +528000 ekin = 2.71450795008385 | erot = 4.51098798623258 | epot = -12.8539678665158 | etot = -5.62847193019934 +529000 ekin = 2.74727192391268 | erot = 4.51402301137498 | epot = -12.889766865557 | etot = -5.62847193026936 +530000 ekin = 2.77952118310714 | erot = 4.51256666248204 | epot = -12.9205597758847 | etot = -5.62847193029555 +531000 ekin = 2.81130699774894 | erot = 4.50555264763214 | epot = -12.9453315756554 | etot = -5.62847193027431 +532000 ekin = 2.84274553222903 | erot = 4.49253106977664 | epot = -12.9637485322199 | etot = -5.62847193021427 +533000 ekin = 2.87393313764405 | erot = 4.47361780231794 | epot = -12.9760228700973 | etot = -5.62847193013535 +534000 ekin = 2.90486933801811 | erot = 4.4492884461532 | epot = -12.9826297142323 | etot = -5.62847193006102 +535000 ekin = 2.9354151985895 | erot = 4.42010482065 | epot = -12.9839919492465 | etot = -5.62847193000696 +536000 ekin = 2.96529830141012 | erot = 4.38649798396423 | epot = -12.980268215352 | etot = -5.62847192997765 +537000 ekin = 2.99415467144036 | erot = 4.34867665838155 | epot = -12.9713032597798 | etot = -5.62847192995786 +538000 ekin = 3.02158801642316 | erot = 4.30669342612465 | epot = -12.9567533725053 | etot = -5.62847192995749 +539000 ekin = 3.04722844366539 | erot = 4.26048951908749 | epot = -12.9361898927062 | etot = -5.62847192995329 +540000 ekin = 3.07077963637244 | erot = 4.21000980483243 | epot = -12.9092613711412 | etot = -5.62847192993634 +541000 ekin = 3.09204730610561 | erot = 4.15535061590596 | epot = -12.8758698519132 | etot = -5.62847192990163 +542000 ekin = 3.11094831327871 | erot = 4.0968267184393 | epot = -12.8362469615667 | etot = -5.62847192984872 +543000 ekin = 3.12750284877782 | erot = 4.0349938313643 | epot = -12.7909686099225 | etot = -5.62847192978037 +544000 ekin = 3.14181233913617 | erot = 3.97062692625898 | epot = -12.7409111951006 | etot = -5.62847192970544 +545000 ekin = 3.15402369274461 | erot = 3.90462208421789 | epot = -12.6871177065949 | etot = -5.62847192963236 +546000 ekin = 3.16427777374247 | erot = 3.83809465732085 | epot = -12.6308443606275 | etot = -5.62847192956418 +547000 ekin = 3.17263245312541 | erot = 3.77248542241658 | epot = -12.5735898050789 | etot = -5.62847192953695 +548000 ekin = 3.1790511412543 | erot = 3.70842416479202 | epot = -12.5159472355905 | etot = -5.62847192954419 +549000 ekin = 3.18335924850198 | erot = 3.64619443426463 | epot = -12.4580256123109 | etot = -5.62847192954424 +550000 ekin = 3.18506506657657 | erot = 3.58603484431588 | epot = -12.3995718405506 | etot = -5.62847192965811 +551000 ekin = 3.18354118863699 | erot = 3.52751972617015 | epot = -12.339532844604 | etot = -5.62847192979682 +552000 ekin = 3.17814056097155 | erot = 3.46973317231156 | epot = -12.2763456632213 | etot = -5.62847192993822 +553000 ekin = 3.16816249044583 | erot = 3.41187716295382 | epot = -12.208511583449 | etot = -5.62847193004933 +554000 ekin = 3.1529746405247 | erot = 3.35363386894367 | epot = -12.1350804395611 | etot = -5.62847193009276 +555000 ekin = 3.13218065537644 | erot = 3.2955493159329 | epot = -12.0562019013434 | etot = -5.6284719300341 +556000 ekin = 3.10581995737785 | erot = 3.23932890456271 | epot = -11.9736207917914 | etot = -5.62847192985081 +557000 ekin = 3.07457883891359 | erot = 3.18795403309369 | epot = -11.8910048015426 | etot = -5.62847192953529 +558000 ekin = 3.03998262646176 | erot = 3.14553707337718 | epot = -11.8139916289527 | etot = -5.62847192911379 +559000 ekin = 3.0045037897678 | erot = 3.11693712838727 | epot = -11.749912846741 | etot = -5.62847192858597 +560000 ekin = 2.97145203613503 | erot = 3.1075818198801 | epot = -11.7075057840427 | etot = -5.62847192802759 +561000 ekin = 2.94451934091812 | erot = 3.12267269755829 | epot = -11.6956639660457 | etot = -5.62847192756929 +562000 ekin = 2.92714140946132 | erot = 3.16633554924112 | epot = -11.7219488859557 | etot = -5.62847192725328 +563000 ekin = 2.92206147613056 | erot = 3.24077054355409 | epot = -11.7913039468894 | etot = -5.6284719272047 +564000 ekin = 2.93031627640334 | erot = 3.34563410956691 | epot = -11.9044223134757 | etot = -5.62847192750548 +565000 ekin = 2.95068712275629 | erot = 3.47751232963896 | epot = -12.0566713805547 | etot = -5.62847192815944 +566000 ekin = 2.97962685503355 | erot = 3.62985521357708 | epot = -12.2379539977413 | etot = -5.62847192913063 +567000 ekin = 3.0117159355677 | erot = 3.7932447734004 | epot = -12.433432639289 | etot = -5.62847193032094 +568000 ekin = 3.04054477428489 | erot = 3.95610049176935 | epot = -12.6251171976474 | etot = -5.62847193159311 +569000 ekin = 3.05981811060729 | erot = 4.10576505740202 | epot = -12.7940551007975 | etot = -5.62847193278818 +570000 ekin = 3.06446758280182 | erot = 4.2298722071793 | epot = -12.9228117237277 | etot = -5.62847193374654 +571000 ekin = 3.05159191024699 | erot = 4.31782950116782 | epot = -12.997893345746 | etot = -5.62847193433116 +572000 ekin = 3.02108996824198 | erot = 4.36217384053392 | epot = -13.0117357432293 | etot = -5.62847193445341 +573000 ekin = 2.97589592632213 | erot = 4.35953364459578 | epot = -12.9639015050098 | etot = -5.62847193409191 +574000 ekin = 2.92177260934326 | erot = 4.31098813660637 | epot = -12.8612326792533 | etot = -5.62847193330371 +575000 ekin = 2.86675845133009 | erot = 4.22206447616752 | epot = -12.7172948575409 | etot = -5.62847193004325 +576000 ekin = 2.82238695031475 | erot = 4.11002108712494 | epot = -12.560879966962 | etot = -5.62847192952236 +577000 ekin = 2.79586021275311 | erot = 3.98405314245172 | epot = -12.4083852842971 | etot = -5.62847192909222 +578000 ekin = 2.79062678636397 | erot = 3.84816173910418 | epot = -12.2672604543212 | etot = -5.62847192885309 +579000 ekin = 2.80727876752649 | erot = 3.70630768407174 | epot = -12.1420583804352 | etot = -5.62847192883696 +580000 ekin = 2.84308800272595 | erot = 3.56147502231061 | epot = -12.0330349543403 | etot = -5.62847192930378 +581000 ekin = 2.89275945157798 | erot = 3.41677708044794 | epot = -11.9380084614041 | etot = -5.62847192937814 +582000 ekin = 2.94948274088248 | erot = 3.27852635636522 | epot = -11.8564810266952 | etot = -5.62847192944751 +583000 ekin = 3.00600312771789 | erot = 3.15339507871819 | epot = -11.7878701358669 | etot = -5.62847192943084 +584000 ekin = 3.05615870295294 | erot = 3.04800743036932 | epot = -11.7326380626285 | etot = -5.62847192930623 +585000 ekin = 3.09596263902806 | erot = 2.96828908155645 | epot = -11.6927236496809 | etot = -5.62847192909636 +586000 ekin = 3.12407298195256 | erot = 2.91878541591358 | epot = -11.6713303266982 | etot = -5.62847192883209 +587000 ekin = 3.1417461421833 | erot = 2.90225430094311 | epot = -11.672472371669 | etot = -5.62847192854258 +588000 ekin = 3.15240031620553 | erot = 2.91960613642982 | epot = -11.7004783809018 | etot = -5.62847192826648 +589000 ekin = 3.16081808255434 | erot = 2.97006448172946 | epot = -11.7593544923294 | etot = -5.62847192804564 +590000 ekin = 3.17204827383965 | erot = 3.05134069925084 | epot = -11.8518609010118 | etot = -5.6284719279213 +591000 ekin = 3.19150299837461 | erot = 3.16015018729065 | epot = -11.9801251136635 | etot = -5.62847192799819 +592000 ekin = 3.22264872300333 | erot = 3.29204057512014 | epot = -12.1431612264465 | etot = -5.62847192832309 +593000 ekin = 3.26585695460439 | erot = 3.44092346933461 | epot = -12.3352523528035 | etot = -5.62847192886452 +594000 ekin = 3.31918005191763 | erot = 3.59965335596714 | epot = -12.5473053374549 | etot = -5.62847192957014 +595000 ekin = 3.37897127078336 | erot = 3.76045843937389 | epot = -12.7679016404524 | etot = -5.62847193029511 +596000 ekin = 3.4382406857396 | erot = 3.91359738321914 | epot = -12.980310001589 | etot = -5.62847193263027 +597000 ekin = 3.48744876793451 | erot = 4.0478243785771 | epot = -13.1637450797755 | etot = -5.62847193326394 +598000 ekin = 3.52187002165693 | erot = 4.15698580423063 | epot = -13.3073277595056 | etot = -5.62847193361804 +599000 ekin = 3.53831455068156 | erot = 4.23767846708786 | epot = -13.4044649514591 | etot = -5.6284719336897 +600000 ekin = 3.53510970426307 | erot = 4.28920847102939 | epot = -13.4527901088142 | etot = -5.62847193352171 +601000 ekin = 3.51191041814396 | erot = 4.31320178192835 | epot = -13.453584133256 | etot = -5.62847193318372 +602000 ekin = 3.46937521143132 | erot = 4.3129515273753 | epot = -13.410798671557 | etot = -5.6284719327504 +603000 ekin = 3.40882221238478 | erot = 4.29270411926118 | epot = -13.3299982639291 | etot = -5.62847193228318 +604000 ekin = 3.33194570979922 | erot = 4.2570524586158 | epot = -13.2174701002375 | etot = -5.62847193182252 +605000 ekin = 3.2406264378616 | erot = 4.21052248035532 | epot = -13.0796208496054 | etot = -5.62847193138844 +606000 ekin = 3.13683319325246 | erot = 4.15735875793748 | epot = -12.9226638821749 | etot = -5.62847193098499 +607000 ekin = 3.02259481110418 | erot = 4.1014670377034 | epot = -12.7525337794138 | etot = -5.62847193060621 +608000 ekin = 2.90001652262392 | erot = 4.04645475154674 | epot = -12.5749432044128 | etot = -5.62847193024212 +609000 ekin = 2.77131728811454 | erot = 3.99571460779313 | epot = -12.3955038257901 | etot = -5.62847192988241 +610000 ekin = 2.63886938894673 | erot = 3.95250622989986 | epot = -12.219847548367 | etot = -5.62847192952046 +611000 ekin = 2.50524882255296 | erot = 3.92003293777274 | epot = -12.0537536891925 | etot = -5.6284719288668 +612000 ekin = 2.37382087286659 | erot = 3.9021886985327 | epot = -11.9044814999374 | etot = -5.62847192853806 +613000 ekin = 2.24769613368194 | erot = 3.9018678874881 | epot = -11.7780359493991 | etot = -5.62847192822908 +614000 ekin = 2.12975142867636 | erot = 3.92103062113487 | epot = -11.6792539777934 | etot = -5.62847192798222 +615000 ekin = 2.02283676467958 | erot = 3.96080056826795 | epot = -11.61210926078 | etot = -5.62847192783249 +616000 ekin = 1.92967019046992 | erot = 4.02099162181975 | epot = -11.5791337401025 | etot = -5.62847192781281 +617000 ekin = 1.85273791860752 | erot = 4.09974474402214 | epot = -11.5809545905817 | etot = -5.62847192795206 +618000 ekin = 1.794202962929 | erot = 4.1932270362042 | epot = -11.615901927397 | etot = -5.62847192826377 +619000 ekin = 1.75583197424594 | erot = 4.29552606645212 | epot = -11.6798299694312 | etot = -5.62847192873316 +620000 ekin = 1.73895870093018 | erot = 4.39891672374147 | epot = -11.7663473539779 | etot = -5.62847192930629 +621000 ekin = 1.7444983470959 | erot = 4.49462250667638 | epot = -11.867592783664 | etot = -5.62847192989172 +622000 ekin = 1.7730087572002 | erot = 4.57403518097385 | epot = -11.9755158685574 | etot = -5.62847193038335 +623000 ekin = 1.82476626658183 | erot = 4.63011744405485 | epot = -12.0833556413331 | etot = -5.62847193069639 +624000 ekin = 1.89980556087252 | erot = 4.65854151408734 | epot = -12.1868190057596 | etot = -5.62847193079971 +625000 ekin = 1.99788930997527 | erot = 4.65817060180771 | epot = -12.284531842505 | etot = -5.62847193072199 +626000 ekin = 2.11841938996492 | erot = 4.63077870107517 | epot = -12.3776700215701 | etot = -5.62847193053003 +627000 ekin = 2.26034340487478 | erot = 4.58024268413209 | epot = -12.4690580193001 | etot = -5.62847193029324 +628000 ekin = 2.42211143968505 | erot = 4.51161612070374 | epot = -12.5621994904549 | etot = -5.62847193006612 +629000 ekin = 2.60047669397099 | erot = 4.43316974525301 | epot = -12.6621183686296 | etot = -5.62847192940563 +630000 ekin = 2.75035748976938 | erot = 4.3100390575377 | epot = -12.6888685130155 | etot = -5.62847196570841 +631000 ekin = 2.81471524115763 | erot = 4.11774535995794 | epot = -12.5609325368805 | etot = -5.62847193576491 +632000 ekin = 2.95867552203419 | erot = 4.07926707228417 | epot = -12.6664145271904 | etot = -5.628471932872 +633000 ekin = 3.21010693586428 | erot = 4.2058132684618 | epot = -13.0443921664052 | etot = -5.62847196207909 +634000 ekin = 3.41641131483616 | erot = 4.25928215940961 | epot = -13.3041654106185 | etot = -5.62847193637274 +635000 ekin = 3.57385274060691 | erot = 4.24018711613006 | epot = -13.44251179388 | etot = -5.62847193714308 +636000 ekin = 3.71894531180235 | erot = 4.21896102715994 | epot = -13.5663782769414 | etot = -5.62847193797916 +637000 ekin = 3.84555962838986 | erot = 4.1900953900669 | epot = -13.6641269571315 | etot = -5.62847193867471 +638000 ekin = 3.94874232718941 | erot = 4.14881281942018 | epot = -13.7260270856532 | etot = -5.62847193904357 +639000 ekin = 4.02564653200494 | erot = 4.09271382137468 | epot = -13.7468322923892 | etot = -5.62847193900963 +640000 ekin = 4.07582551370951 | erot = 4.02260436138313 | epot = -13.7269018137147 | etot = -5.62847193862206 +641000 ekin = 4.10019063770968 | erot = 3.9420341958717 | epot = -13.6706967720501 | etot = -5.62847193846869 +642000 ekin = 4.09923586001873 | erot = 3.85569636532128 | epot = -13.5834041632297 | etot = -5.62847193788973 +643000 ekin = 4.07616079987132 | erot = 3.76850329654985 | epot = -13.4731360337866 | etot = -5.62847193736548 +644000 ekin = 4.03483546313061 | erot = 3.68428538432172 | epot = -13.3475927844035 | etot = -5.62847193695118 +645000 ekin = 3.97939693540902 | erot = 3.60521279265152 | epot = -13.2130816646903 | etot = -5.62847193662975 +646000 ekin = 3.91424157399056 | erot = 3.53197746531507 | epot = -13.0746909756527 | etot = -5.62847193634712 +647000 ekin = 3.84412108358683 | erot = 3.46430751188328 | epot = -12.9369005316585 | etot = -5.62847193618836 +648000 ekin = 3.77442093453599 | erot = 3.40030625109366 | epot = -12.8031991215005 | etot = -5.62847193587081 +649000 ekin = 3.71064844405663 | erot = 3.33902116868532 | epot = -12.6781415482909 | etot = -5.62847193554899 +650000 ekin = 3.65777288964813 | erot = 3.28036981765667 | epot = -12.5666146425814 | etot = -5.62847193527658 +651000 ekin = 3.61962254754419 | erot = 3.22458240436025 | epot = -12.4726768870043 | etot = -5.6284719350999 +652000 ekin = 3.59838866982073 | erot = 3.17201593042627 | epot = -12.3988765352844 | etot = -5.62847193503738 +653000 ekin = 3.59447660059077 | erot = 3.12302902484626 | epot = -12.3459775605094 | etot = -5.62847193507238 +654000 ekin = 3.60674141919119 | erot = 3.07797678365128 | epot = -12.3131901380073 | etot = -5.62847193516482 +655000 ekin = 3.6329884130958 | erot = 3.03728497071295 | epot = -12.2987453190845 | etot = -5.62847193527574 +656000 ekin = 3.67052655524344 | erot = 3.00147990290593 | epot = -12.3004783935418 | etot = -5.62847193539242 +657000 ekin = 3.71734630696999 | erot = 2.97084073542309 | epot = -12.3166589777923 | etot = -5.6284719353992 +658000 ekin = 3.75778663136606 | erot = 2.94872940841724 | epot = -12.3349879985774 | etot = -5.62847195879406 +659000 ekin = 3.70128994133686 | erot = 2.99267200660902 | epot = -12.322433883679 | etot = -5.62847193573312 +660000 ekin = 3.77980484666389 | erot = 3.05081678588696 | epot = -12.459093596632 | etot = -5.62847196408119 +661000 ekin = 3.87674047113916 | erot = 3.02043722437581 | epot = -12.5256496408831 | etot = -5.62847194536809 +662000 ekin = 3.96189665293746 | erot = 2.9729451065493 | epot = -12.5633137057978 | etot = -5.62847194631105 +663000 ekin = 4.03233992104381 | erot = 2.90724728968081 | epot = -12.5680591570602 | etot = -5.62847194633553 +664000 ekin = 4.08703350769439 | erot = 2.82371074134662 | epot = -12.5392161948574 | etot = -5.62847194581638 +665000 ekin = 4.13016908264132 | erot = 2.72591755779726 | epot = -12.4845585854975 | etot = -5.62847194505895 +666000 ekin = 4.1648576368289 | erot = 2.62158318082323 | epot = -12.414912761733 | etot = -5.62847194408083 +667000 ekin = 4.19388444222523 | erot = 2.52048046577159 | epot = -12.3428368513194 | etot = -5.62847194332254 +668000 ekin = 4.21970111352808 | erot = 2.43117566558869 | epot = -12.2793487218878 | etot = -5.62847194277106 +669000 ekin = 4.24419480049408 | erot = 2.35970998773563 | epot = -12.2323767306416 | etot = -5.62847194241189 +670000 ekin = 4.26650932826211 | erot = 2.31009212997052 | epot = -12.2050734005156 | etot = -5.62847194228301 +671000 ekin = 4.28028750565683 | erot = 2.28394068968216 | epot = -12.1927001375696 | etot = -5.62847194223062 +672000 ekin = 4.28604953799413 | erot = 2.28087700961919 | epot = -12.195398489808 | etot = -5.62847194219469 +673000 ekin = 4.28538320965501 | erot = 2.29981058129386 | epot = -12.2136657330995 | etot = -5.62847194215067 +674000 ekin = 4.28032637869879 | erot = 2.33931520008498 | epot = -12.2481135208938 | etot = -5.62847194211004 +675000 ekin = 4.27310613126655 | erot = 2.39770546347679 | epot = -12.299283536864 | etot = -5.62847194212067 +676000 ekin = 4.26563141826313 | erot = 2.47283047868407 | epot = -12.3669338392281 | etot = -5.62847194228089 +677000 ekin = 4.25873601006311 | erot = 2.56159475148419 | epot = -12.4488027041865 | etot = -5.62847194263915 +678000 ekin = 4.25154383389769 | erot = 2.65951246674432 | epot = -12.5395282438879 | etot = -5.62847194324589 +679000 ekin = 4.24120573445568 | erot = 2.76057514762954 | epot = -12.630252826131 | etot = -5.62847194404578 +680000 ekin = 4.2232005116225 | erot = 2.85770689117101 | epot = -12.7093793476694 | etot = -5.62847194487586 +681000 ekin = 4.19242845434314 | erot = 2.94400272560173 | epot = -12.7649031254502 | etot = -5.62847194550537 +682000 ekin = 4.14477706321235 | erot = 3.01435956400889 | epot = -12.7876085729734 | etot = -5.62847194575211 +683000 ekin = 4.07850194563539 | erot = 3.06669689322157 | epot = -12.7736707844239 | etot = -5.62847194556698 +684000 ekin = 3.98766788563961 | erot = 3.0906277066639 | epot = -12.7067675426958 | etot = -5.62847195039226 +685000 ekin = 3.87609976013985 | erot = 3.07213118871214 | epot = -12.5767028925343 | etot = -5.62847194368236 +686000 ekin = 3.78865422776275 | erot = 3.05379982547376 | epot = -12.4709259955926 | etot = -5.62847194235608 +687000 ekin = 3.72885638105159 | erot = 3.05128310414022 | epot = -12.4086114324289 | etot = -5.62847194723706 +688000 ekin = 3.65488085441971 | erot = 3.04382149778312 | epot = -12.327174298549 | etot = -5.62847194634615 +689000 ekin = 3.57606770123459 | erot = 3.0383425251152 | epot = -12.2428821719897 | etot = -5.6284719456399 +690000 ekin = 3.51634425539962 | erot = 3.04775260801092 | epot = -12.1925688085377 | etot = -5.62847194512715 +691000 ekin = 3.47971445724813 | erot = 3.07622358482834 | epot = -12.1844099869499 | etot = -5.62847194487341 +692000 ekin = 3.46765181239654 | erot = 3.12642449720365 | epot = -12.2225482545402 | etot = -5.62847194494003 +693000 ekin = 3.47854301535925 | erot = 3.19918358101293 | epot = -12.3061985417131 | etot = -5.6284719453409 +694000 ekin = 3.50760869782508 | erot = 3.29340441047875 | epot = -12.4294850543218 | etot = -5.628471946018 +695000 ekin = 3.54747029144369 | erot = 3.40637947907432 | epot = -12.5823217173717 | etot = -5.62847194685366 +696000 ekin = 3.58927155144407 | erot = 3.53441505488866 | epot = -12.7521585540429 | etot = -5.62847194771015 +697000 ekin = 3.62399868501821 | erot = 3.67347767301132 | epot = -12.9259483064947 | etot = -5.6284719484652 +698000 ekin = 3.64429609735003 | erot = 3.81929275596897 | epot = -13.0920608024297 | etot = -5.62847194911072 +699000 ekin = 3.64411727630314 | erot = 3.96826912294918 | epot = -13.2408583487786 | etot = -5.62847194952627 +700000 ekin = 3.61972386457296 | erot = 4.11779628925705 | epot = -13.3659921035235 | etot = -5.62847194969347 +701000 ekin = 3.57045543113338 | erot = 4.26605645138673 | epot = -13.4649838322621 | etot = -5.62847194974201 +702000 ekin = 3.49917622932028 | erot = 4.41037029517899 | epot = -13.5380184741164 | etot = -5.62847194961714 +703000 ekin = 3.4107997813188 | erot = 4.54773448502706 | epot = -13.587006215731 | etot = -5.62847194938518 +704000 ekin = 3.31149657235527 | erot = 4.67560464114877 | epot = -13.6155731625935 | etot = -5.62847194908948 +705000 ekin = 3.20807903028367 | erot = 4.79162132914824 | epot = -13.6281723082198 | etot = -5.62847194878786 +706000 ekin = 3.10702043878188 | erot = 4.89365607530917 | epot = -13.6291484626414 | etot = -5.62847194855037 +707000 ekin = 3.01353531392337 | erot = 4.97967086444126 | epot = -13.6216781268107 | etot = -5.62847194844611 +708000 ekin = 2.93091332927947 | erot = 5.04739802083869 | epot = -13.6067832986402 | etot = -5.62847194852201 +709000 ekin = 2.86026033856888 | erot = 5.09399325420687 | epot = -13.5827255415552 | etot = -5.62847194877949 +710000 ekin = 2.80069789519474 | erot = 5.11589857322537 | epot = -13.5450684175845 | etot = -5.62847194916438 +711000 ekin = 2.74994326387124 | erot = 5.10911210259413 | epot = -13.4875273160395 | etot = -5.62847194957416 +712000 ekin = 2.70509857008142 | erot = 5.06990681786419 | epot = -13.40347733783 | etot = -5.62847194988441 +713000 ekin = 2.66343594225847 | erot = 4.99582282624686 | epot = -13.2877307184944 | etot = -5.62847194998911 +714000 ekin = 2.62297982853256 | erot = 4.88658411870471 | epot = -13.1380358970756 | etot = -5.6284719498383 +715000 ekin = 2.58275404748242 | erot = 4.7445665056767 | epot = -12.9557925026135 | etot = -5.62847194945441 +716000 ekin = 2.54267933970092 | erot = 4.57461726525615 | epot = -12.7457685538738 | etot = -5.62847194891675 +717000 ekin = 2.50334692008347 | erot = 4.38348005515169 | epot = -12.5152989232394 | etot = -5.62847194800429 +718000 ekin = 2.46867182041133 | erot = 4.18280619357873 | epot = -12.2799499617377 | etot = -5.62847194774766 +719000 ekin = 2.44027484653412 | erot = 3.97913844337086 | epot = -12.0478852374019 | etot = -5.62847194749693 +720000 ekin = 2.41790751021186 | erot = 3.77617089355823 | epot = -11.8225503510262 | etot = -5.62847194725612 +721000 ekin = 2.40130900312515 | erot = 3.57751641421023 | epot = -11.6072973643638 | etot = -5.62847194702837 +722000 ekin = 2.39001969431688 | erot = 3.38620933386067 | epot = -11.4047009751991 | etot = -5.62847194702158 +723000 ekin = 2.3828880820675 | erot = 3.20447847638599 | epot = -11.2158385051777 | etot = -5.62847194672426 +724000 ekin = 2.38038137246863 | erot = 3.03585463118768 | epot = -11.0447079501099 | etot = -5.62847194645357 +725000 ekin = 2.38334904373452 | erot = 2.88343528895326 | epot = -10.8952562789009 | etot = -5.62847194621316 +726000 ekin = 2.39277988807573 | erot = 2.74974572538476 | epot = -10.770997559469 | etot = -5.6284719460085 +727000 ekin = 2.40968215732026 | erot = 2.63676770309079 | epot = -10.6749218062566 | etot = -5.62847194584551 +728000 ekin = 2.42515137975779 | erot = 2.5441214789684 | epot = -10.5977448180843 | etot = -5.62847195935808 +729000 ekin = 2.40297855327853 | erot = 2.51475999964849 | epot = -10.5462104923613 | etot = -5.62847193943428 +730000 ekin = 2.46310039280251 | erot = 2.5408883826994 | epot = -10.6324607144842 | etot = -5.62847193898228 +731000 ekin = 2.53308642092932 | erot = 2.54954386945172 | epot = -10.7111022294541 | etot = -5.6284719390731 +732000 ekin = 2.61398262091984 | erot = 2.5802487460378 | epot = -10.8227033062391 | etot = -5.62847193928148 +733000 ekin = 2.70404858447065 | erot = 2.63167940199874 | epot = -10.9641999261199 | etot = -5.62847193965049 +734000 ekin = 2.8005195006875 | erot = 2.70132929844069 | epot = -11.1303207393551 | etot = -5.62847194022687 +735000 ekin = 2.89941283719614 | erot = 2.78510796766437 | epot = -11.3129927459004 | etot = -5.62847194103986 +736000 ekin = 2.99560133060157 | erot = 2.87741009018683 | epot = -11.5014833618896 | etot = -5.62847194110119 +737000 ekin = 3.08481605483121 | erot = 2.97524489361586 | epot = -11.6885328904346 | etot = -5.62847194198753 +738000 ekin = 3.16217862814305 | erot = 3.07317374869036 | epot = -11.8638243196388 | etot = -5.6284719428054 +739000 ekin = 3.2233603721011 | erot = 3.16493875118342 | epot = -12.0167710666374 | etot = -5.62847194335292 +740000 ekin = 3.26585131612077 | erot = 3.24522139621343 | epot = -12.1395446567704 | etot = -5.62847194443622 +741000 ekin = 3.2837538249289 | erot = 3.29991441167503 | epot = -12.2121401810381 | etot = -5.62847194443414 +742000 ekin = 3.27631313133045 | erot = 3.32408611683988 | epot = -12.2288711921161 | etot = -5.6284719439458 +743000 ekin = 3.24737724786071 | erot = 3.32046927244631 | epot = -12.1963184635118 | etot = -5.62847194320475 +744000 ekin = 3.20210603594743 | erot = 3.2940155115945 | epot = -12.124593489965 | etot = -5.62847194242307 +745000 ekin = 3.14567705878359 | erot = 3.250335669825 | epot = -12.0244846703266 | etot = -5.62847194171797 +746000 ekin = 3.08279906261887 | erot = 3.19521988668621 | epot = -11.9064908901754 | etot = -5.62847194087029 +747000 ekin = 3.01768881724062 | erot = 3.13473855296553 | epot = -11.7808993105941 | etot = -5.62847194038797 +748000 ekin = 2.95302867416643 | erot = 3.07321432130338 | epot = -11.6547149354205 | etot = -5.62847193995069 +749000 ekin = 2.89104396118233 | erot = 3.01469856686716 | epot = -11.5342144675854 | etot = -5.62847193953596 +750000 ekin = 2.83379417403106 | erot = 2.96315742639844 | epot = -11.4254235395683 | etot = -5.62847193913884 +751000 ekin = 2.78329891254728 | erot = 2.92241777441717 | epot = -11.3341886257327 | etot = -5.62847193876824 +752000 ekin = 2.74156846290812 | erot = 2.89600799311955 | epot = -11.2660483944698 | etot = -5.6284719384421 +753000 ekin = 2.71056677603929 | erot = 2.88693753444364 | epot = -11.2259762486671 | etot = -5.62847193818419 +754000 ekin = 2.6921250262768 | erot = 2.89743125950373 | epot = -11.2180282238068 | etot = -5.62847193802625 +755000 ekin = 2.68776538332655 | erot = 2.92849871092333 | epot = -11.2447360323289 | etot = -5.62847193807897 +756000 ekin = 2.6984574300686 | erot = 2.97938409365199 | epot = -11.3063134619601 | etot = -5.62847193823949 +757000 ekin = 2.72458496390267 | erot = 3.04788425625457 | epot = -11.4009411587989 | etot = -5.62847193864169 +758000 ekin = 2.76540921261669 | erot = 3.12962823280928 | epot = -11.5235093847483 | etot = -5.6284719393223 +759000 ekin = 2.8186834204767 | erot = 3.21794575388076 | epot = -11.665101114623 | etot = -5.62847194026549 +760000 ekin = 2.88053746467355 | erot = 3.30429272387349 | epot = -11.8133021298986 | etot = -5.62847194135151 +761000 ekin = 2.94600007668104 | erot = 3.37947250531428 | epot = -11.9539445243258 | etot = -5.6284719423305 +762000 ekin = 3.01037281085116 | erot = 3.4356870034939 | epot = -12.0745317572401 | etot = -5.62847194289507 +763000 ekin = 3.07103775543011 | erot = 3.46881600045824 | epot = -12.1683256987372 | etot = -5.62847194284888 +764000 ekin = 3.12866395094601 | erot = 3.47975039663874 | epot = -12.2368862898265 | etot = -5.62847194224175 +765000 ekin = 3.186964331534 | erot = 3.47390232126689 | epot = -12.289338594139 | etot = -5.62847194133806 +766000 ekin = 3.25112146488291 | erot = 3.45917589039751 | epot = -12.3387692957354 | etot = -5.62847194045498 +767000 ekin = 3.32577328245099 | erot = 3.44357055988634 | epot = -12.3978157821634 | etot = -5.62847193982605 +768000 ekin = 3.41341833425398 | erot = 3.43342634914627 | epot = -12.4753166229595 | etot = -5.6284719395593 +769000 ekin = 3.51361597991924 | erot = 3.43258837675694 | epot = -12.5746762963404 | etot = -5.62847193966423 +770000 ekin = 3.62296220648689 | erot = 3.44225950910434 | epot = -12.6936936556792 | etot = -5.62847194008801 +771000 ekin = 3.67754210046274 | erot = 3.42051682780157 | epot = -12.7265308960792 | etot = -5.62847196781485 +772000 ekin = 3.59351734265618 | erot = 3.35849685511311 | epot = -12.5804861313175 | etot = -5.62847193354824 +773000 ekin = 3.58504863491028 | erot = 3.48413941777935 | epot = -12.6976599859675 | etot = -5.62847193327789 +774000 ekin = 3.69556246628016 | erot = 3.75600381412234 | epot = -13.0800382492094 | etot = -5.62847196880686 +775000 ekin = 3.75799647008904 | erot = 3.87395641041514 | epot = -13.2604248530579 | etot = -5.62847197255368 +776000 ekin = 3.76514931022827 | erot = 3.89275295650614 | epot = -13.2863742394607 | etot = -5.62847197272632 +777000 ekin = 3.74852837945355 | erot = 3.88975944446788 | epot = -13.2667597962775 | etot = -5.62847197235611 +778000 ekin = 3.71300754026299 | erot = 3.86527182247719 | epot = -13.2067513343813 | etot = -5.62847197164114 +779000 ekin = 3.66665793078762 | erot = 3.82295167621109 | epot = -13.118081577538 | etot = -5.62847197053928 +780000 ekin = 3.61972773146591 | erot = 3.76957330567891 | epot = -13.0177730064403 | etot = -5.62847196929548 +781000 ekin = 3.58276242526532 | erot = 3.7136827975555 | epot = -12.9249171910297 | etot = -5.62847196820893 +782000 ekin = 3.56434384288602 | erot = 3.66344621693003 | epot = -12.8562620273358 | etot = -5.62847196751975 +783000 ekin = 3.56907083378379 | erot = 3.62459601435148 | epot = -12.8221388155981 | etot = -5.62847196746287 +784000 ekin = 3.59655578173696 | erot = 3.59908724318581 | epot = -12.8241149927414 | etot = -5.62847196781863 +785000 ekin = 3.64263842874967 | erot = 3.58559579725084 | epot = -12.8567061945 | etot = -5.62847196849948 +786000 ekin = 3.7006136355618 | erot = 3.58032714330354 | epot = -12.9094127481587 | etot = -5.62847196929335 +787000 ekin = 3.76290289512677 | erot = 3.57827846521126 | epot = -12.9696533303932 | etot = -5.62847197005519 +788000 ekin = 3.82230691222562 | erot = 3.57432079358343 | epot = -13.0250996764915 | etot = -5.62847197068247 +789000 ekin = 3.87288355975678 | erot = 3.56402750531758 | epot = -13.0653830361885 | etot = -5.62847197111416 +790000 ekin = 3.91054381082331 | erot = 3.54422213347088 | epot = -13.08323791557 | etot = -5.62847197127583 +791000 ekin = 3.93344679953294 | erot = 3.51333982572675 | epot = -13.0752585964514 | etot = -5.62847197119174 +792000 ekin = 3.94193166944081 | erot = 3.47142235471328 | epot = -13.0418259950669 | etot = -5.62847197091279 +793000 ekin = 3.93805337425617 | erot = 3.41982689840428 | epot = -12.986352243173 | etot = -5.62847197051252 +794000 ekin = 3.92496167461381 | erot = 3.36081973476922 | epot = -12.9142533794446 | etot = -5.62847197006157 +795000 ekin = 3.90631843157168 | erot = 3.29713731835807 | epot = -12.8319277195454 | etot = -5.62847196961569 +796000 ekin = 3.88587920046634 | erot = 3.23158100816642 | epot = -12.7459321778441 | etot = -5.62847196921137 +797000 ekin = 3.86724402776889 | erot = 3.16668037667399 | epot = -12.6623963733129 | etot = -5.62847196886996 +798000 ekin = 3.85371944406203 | erot = 3.10446220751623 | epot = -12.5866536201763 | etot = -5.62847196859802 +799000 ekin = 3.84821326076136 | erot = 3.04637406906617 | epot = -12.5230592982213 | etot = -5.62847196839378 +800000 ekin = 3.85308746065549 | erot = 2.99338091171213 | epot = -12.4749403406177 | etot = -5.62847196825011 +801000 ekin = 3.86994742065734 | erot = 2.94620265107237 | epot = -12.4446220398909 | etot = -5.62847196816119 +802000 ekin = 3.8993874350338 | erot = 2.90559564270117 | epot = -12.4334550458614 | etot = -5.62847196812642 +803000 ekin = 3.9407745193352 | erot = 2.87255363216513 | epot = -12.4418001196493 | etot = -5.62847196814892 +804000 ekin = 3.99217445498752 | erot = 2.84833794209498 | epot = -12.4689843653142 | etot = -5.62847196823168 +805000 ekin = 4.05048828988904 | erot = 2.83432176511747 | epot = -12.5132820233799 | etot = -5.6284719683734 +806000 ekin = 4.11178329721603 | erot = 2.83170980398372 | epot = -12.5719650697689 | etot = -5.62847196856918 +807000 ekin = 4.17172086370491 | erot = 2.8412231850695 | epot = -12.6414160175871 | etot = -5.6284719688127 +808000 ekin = 4.22595471204195 | erot = 2.86283161337761 | epot = -12.7172582945189 | etot = -5.62847196909934 +809000 ekin = 4.27041103453903 | erot = 2.89559061471501 | epot = -12.7944736186782 | etot = -5.62847196942413 +810000 ekin = 4.30143579156689 | erot = 2.93761851750008 | epot = -12.8675262788428 | etot = -5.62847196977579 +811000 ekin = 4.31585912492563 | erot = 2.98622782467629 | epot = -12.9305589197353 | etot = -5.62847197013339 +812000 ekin = 4.31104963135019 | erot = 3.03819974824636 | epot = -12.9777213500609 | etot = -5.62847197046432 +813000 ekin = 4.28501152855523 | erot = 3.09015837165568 | epot = -13.0036418709409 | etot = -5.62847197072996 +814000 ekin = 4.23653530246598 | erot = 3.13897206813755 | epot = -13.0039793414967 | etot = -5.62847197089316 +815000 ekin = 4.1653704274989 | erot = 3.1820977391918 | epot = -12.975940137619 | etot = -5.62847197092834 +816000 ekin = 4.07236517441846 | erot = 3.21779646481347 | epot = -12.9186336100596 | etot = -5.62847197082768 +817000 ekin = 3.95951977389787 | erot = 3.24518380320904 | epot = -12.8331755477101 | etot = -5.62847197060317 +818000 ekin = 3.82991762626086 | erot = 3.26412066918763 | epot = -12.7225102657349 | etot = -5.62847197028639 +819000 ekin = 3.68753356638624 | erot = 3.27498902938163 | epot = -12.5909945656778 | etot = -5.62847196990993 +820000 ekin = 3.53699106705929 | erot = 3.278421491097 | epot = -12.4438845276731 | etot = -5.62847196951684 +821000 ekin = 3.38323613774945 | erot = 3.27505502174732 | epot = -12.2867631286362 | etot = -5.62847196913939 +822000 ekin = 3.23123737359429 | erot = 3.26537695353517 | epot = -12.1250862959258 | etot = -5.62847196879639 +823000 ekin = 3.08574116214281 | erot = 3.24970236656038 | epot = -11.9639154971954 | etot = -5.62847196849219 +824000 ekin = 2.95109919800351 | erot = 3.22828590251511 | epot = -11.8078570687366 | etot = -5.62847196821798 +825000 ekin = 2.83117167264324 | erot = 3.20152981054634 | epot = -11.6611734511487 | etot = -5.62847196795915 +826000 ekin = 2.72929448921519 | erot = 3.1702123297884 | epot = -11.5279787867064 | etot = -5.62847196770285 +827000 ekin = 2.64828540315214 | erot = 3.13564460890332 | epot = -11.4124019795009 | etot = -5.62847196744548 +828000 ekin = 2.59045268733176 | erot = 3.09968027809008 | epot = -11.3186049326203 | etot = -5.62847196719851 +829000 ekin = 2.55756748975069 | erot = 3.064548919671 | epot = -11.2505883764086 | etot = -5.62847196698692 +830000 ekin = 2.5507738837779 | erot = 3.0325460478396 | epot = -11.2117918984618 | etot = -5.62847196684431 +831000 ekin = 2.57043726041525 | erot = 3.0056609736767 | epot = -11.2045702008956 | etot = -5.62847196680369 +832000 ekin = 2.61596871091072 | erot = 2.98524787843516 | epot = -11.229688556233 | etot = -5.62847196688709 +833000 ekin = 2.68568117819201 | erot = 2.97182255580954 | epot = -11.2859757011011 | etot = -5.62847196709954 +834000 ekin = 2.77673678093812 | erot = 2.96502424213231 | epot = -11.3702329904984 | etot = -5.62847196742795 +835000 ekin = 2.88522064281158 | erot = 2.96372965093723 | epot = -11.4774222615931 | etot = -5.62847196784434 +836000 ekin = 3.00633984574425 | erot = 2.96626860441722 | epot = -11.6010804184754 | etot = -5.62847196831393 +837000 ekin = 3.13471078913859 | erot = 2.9706713315979 | epot = -11.7338540895385 | etot = -5.62847196880199 +838000 ekin = 3.26467977025951 | erot = 2.97489019003885 | epot = -11.8680419295789 | etot = -5.62847196928059 +839000 ekin = 3.39062362162418 | erot = 2.97696578811114 | epot = -11.9960613794644 | etot = -5.6284719697291 +840000 ekin = 3.507196142199 | erot = 2.9751377339346 | epot = -12.1108058462673 | etot = -5.62847197013369 +841000 ekin = 3.60951430435165 | erot = 2.96792302581209 | epot = -12.2059093006459 | etot = -5.62847197048216 +842000 ekin = 3.69330308374611 | erot = 2.95419217422804 | epot = -12.2759672287361 | etot = -5.62847197076192 +843000 ekin = 3.75502928065118 | erot = 2.93326272933157 | epot = -12.3167639809386 | etot = -5.62847197095582 +844000 ekin = 3.79205095756263 | erot = 2.90501003243346 | epot = -12.3255329610403 | etot = -5.62847197104421 +845000 ekin = 3.80278826982853 | erot = 2.86997708289261 | epot = -12.3012373237297 | etot = -5.62847197100856 +846000 ekin = 3.78689078364321 | erot = 2.82944607125015 | epot = -12.2448088257316 | etot = -5.62847197083821 +847000 ekin = 3.74534923751239 | erot = 2.78543387884246 | epot = -12.1592550868916 | etot = -5.62847197053678 +848000 ekin = 3.68048960903234 | erot = 2.74058491117485 | epot = -12.0495464903338 | etot = -5.62847197012659 +849000 ekin = 3.59580402265742 | erot = 2.69795473368827 | epot = -11.9222307259957 | etot = -5.62847196964997 +850000 ekin = 3.49561210996146 | erot = 2.66069826193653 | epot = -11.7847823410584 | etot = -5.62847196916039 +851000 ekin = 3.38460421150981 | erot = 2.63169878891611 | epot = -11.6447749691419 | etot = -5.62847196871596 +852000 ekin = 3.26735834603567 | erot = 2.61319105387691 | epot = -11.5090213682777 | etot = -5.62847196836509 +853000 ekin = 3.14792970800198 | erot = 2.60644045876884 | epot = -11.3828421349078 | etot = -5.62847196813696 +854000 ekin = 3.02961721456353 | erot = 2.61155167638246 | epot = -11.2696408589775 | etot = -5.6284719680315 +855000 ekin = 2.91497870609257 | erot = 2.62749311839419 | epot = -11.1709437925141 | etot = -5.62847196802735 +856000 ekin = 2.80592683607162 | erot = 2.6522972346767 | epot = -11.0866960388335 | etot = -5.62847196808521 +857000 ekin = 2.70394323070065 | erot = 2.68342637086871 | epot = -11.015841569732 | etot = -5.62847196816267 +858000 ekin = 2.61028084980153 | erot = 2.71820874419168 | epot = -10.9569615622196 | etot = -5.62847196822636 +859000 ekin = 2.52608469641724 | erot = 2.75423459839653 | epot = -10.9087912630729 | etot = -5.62847196825908 +860000 ekin = 2.45241725290201 | erot = 2.78962480101476 | epot = -10.8705140221748 | etot = -5.62847196825805 +861000 ekin = 2.39021948273227 | erot = 2.82313150330722 | epot = -10.8418229542727 | etot = -5.62847196823325 +862000 ekin = 2.34025129495987 | erot = 2.85407946376761 | epot = -10.822802726928 | etot = -5.62847196820057 +863000 ekin = 2.30304188781159 | erot = 2.88219277634858 | epot = -10.813706632338 | etot = -5.62847196817783 +864000 ekin = 2.27886006013276 | erot = 2.90737073876856 | epot = -10.8147027670818 | etot = -5.62847196818052 +865000 ekin = 2.26770197180472 | erot = 2.92947677479193 | epot = -10.8256507148148 | etot = -5.6284719682181 +866000 ekin = 2.26929189230923 | erot = 2.94819404249625 | epot = -10.8459579030977 | etot = -5.62847196829218 +867000 ekin = 2.28309242155635 | erot = 2.96298089314197 | epot = -10.874545283095 | etot = -5.62847196839671 +868000 ekin = 2.30832281636741 | erot = 2.97313399096203 | epot = -10.9099287758479 | etot = -5.62847196851846 +869000 ekin = 2.34398135087991 | erot = 2.97793980529636 | epot = -10.9503931248177 | etot = -5.62847196864144 +870000 ekin = 2.38886744672429 | erot = 2.97686809808026 | epot = -10.9942075135562 | etot = -5.6284719687517 +871000 ekin = 2.44159861708973 | erot = 2.96974175406055 | epot = -11.0398123399925 | etot = -5.6284719688422 +872000 ekin = 2.50061961498804 | erot = 2.95681803673566 | epot = -11.0859096206388 | etot = -5.62847196891511 +873000 ekin = 2.56420808027826 | erot = 2.93874614039664 | epot = -11.1314261896553 | etot = -5.6284719689804 +874000 ekin = 2.63049126909912 | erot = 2.91641905763502 | epot = -11.1753822957821 | etot = -5.628471969048 +875000 ekin = 2.69749664332261 | erot = 2.89079068993249 | epot = -11.2167593023751 | etot = -5.62847196912 +876000 ekin = 2.76325740762409 | erot = 2.8627513855634 | epot = -11.2544807623728 | etot = -5.62847196918535 +877000 ekin = 2.82597856953319 | erot = 2.83312911622589 | epot = -11.2875796549786 | etot = -5.62847196921951 +878000 ekin = 2.88426505921199 | erot = 2.80282960041362 | epot = -11.3155666287694 | etot = -5.6284719691438 +879000 ekin = 2.93899285381861 | erot = 2.77402557710308 | epot = -11.3414903998404 | etot = -5.62847196891873 +880000 ekin = 2.99074429370243 | erot = 2.74904466361883 | epot = -11.3682609262703 | etot = -5.62847196894903 +881000 ekin = 3.03734868856232 | erot = 2.72816458055542 | epot = -11.3939852379052 | etot = -5.62847196878747 +882000 ekin = 3.07935286205246 | erot = 2.71303253487346 | epot = -11.4208573655467 | etot = -5.62847196862081 +883000 ekin = 3.11756796960435 | erot = 2.70517731821704 | epot = -11.4512172563087 | etot = -5.62847196848731 +884000 ekin = 3.15280252723544 | erot = 2.70569769586684 | epot = -11.4869721915149 | etot = -5.62847196841262 +885000 ekin = 3.18571613079919 | erot = 2.71504911526553 | epot = -11.5292372144745 | etot = -5.62847196840978 +886000 ekin = 3.21676773261692 | erot = 2.73290580046188 | epot = -11.5781455015627 | etot = -5.62847196848389 +887000 ekin = 3.24623562297705 | erot = 2.75806669085735 | epot = -11.6327742824729 | etot = -5.62847196863852 +888000 ekin = 3.27425941885426 | erot = 2.78837179655079 | epot = -11.6911031842822 | etot = -5.62847196887713 +889000 ekin = 3.30086478759873 | erot = 2.82064068474087 | epot = -11.7499774415375 | etot = -5.62847196919789 +890000 ekin = 3.32596924743585 | erot = 2.8507143995424 | epot = -11.8051556165578 | etot = -5.62847196957959 +891000 ekin = 3.34941253111799 | erot = 2.87373382361226 | epot = -11.8516183246993 | etot = -5.62847196996901 +892000 ekin = 3.37107523435862 | erot = 2.88476437051389 | epot = -11.8843115751514 | etot = -5.62847197027888 +893000 ekin = 3.39111184980405 | erot = 2.87974242678446 | epot = -11.8993262469996 | etot = -5.62847197041106 +894000 ekin = 3.41023212792719 | erot = 2.85650829451306 | epot = -11.8952123927364 | etot = -5.62847197029618 +895000 ekin = 3.42987730742305 | erot = 2.81553499445148 | epot = -11.873884271807 | etot = -5.62847196993249 +896000 ekin = 3.45214148845859 | erot = 2.76001213101189 | epot = -11.8406255888621 | etot = -5.62847196939163 +897000 ekin = 3.47941735479851 | erot = 2.69521466352953 | epot = -11.8031039871185 | etot = -5.62847196879047 +898000 ekin = 3.51352961892427 | erot = 2.62737086711433 | epot = -11.7693724674547 | etot = -5.6284719814161 +899000 ekin = 3.48893911158129 | erot = 2.56291214052526 | epot = -11.6803232215692 | etot = -5.6284719694627 +900000 ekin = 3.45535689137436 | erot = 2.55015985198085 | epot = -11.6339887057135 | etot = -5.62847196235833 +901000 ekin = 3.50186288051208 | erot = 2.58894159273042 | epot = -11.719276449028 | etot = -5.62847197578548 +902000 ekin = 3.56610213509042 | erot = 2.58196928558468 | epot = -11.7765433932355 | etot = -5.62847197256043 +903000 ekin = 3.62814875790769 | erot = 2.56232070257317 | epot = -11.8189414334154 | etot = -5.6284719729345 +904000 ekin = 3.69112394769311 | erot = 2.5524763832157 | epot = -11.8720723043302 | etot = -5.62847197342134 +905000 ekin = 3.75091280592953 | erot = 2.54985569583922 | epot = -11.9292404756987 | etot = -5.62847197392995 +906000 ekin = 3.8032250689438 | erot = 2.55191272324046 | epot = -11.9836097665412 | etot = -5.6284719743569 +907000 ekin = 3.84434229250825 | erot = 2.5568336035953 | epot = -12.0296478707192 | etot = -5.62847197461568 +908000 ekin = 3.871900647008 | erot = 2.56394104594644 | epot = -12.0643136676191 | etot = -5.62847197466464 +909000 ekin = 3.88547927918536 | erot = 2.57365300982679 | epot = -12.0876042635317 | etot = -5.62847197451959 +910000 ekin = 3.88680451544102 | erot = 2.58702435551622 | epot = -12.1023008452009 | etot = -5.62847197424369 +911000 ekin = 3.87951720898021 | erot = 2.60508796128714 | epot = -12.1130771441854 | etot = -5.62847197391802 +912000 ekin = 3.86859234278359 | erot = 2.62827701186852 | epot = -12.1253413282694 | etot = -5.62847197361728 +913000 ekin = 3.85955913829983 | erot = 2.65612234750808 | epot = -12.1441534592065 | etot = -5.62847197339855 +914000 ekin = 3.85765974744707 | erot = 2.68725904601637 | epot = -12.1733907661574 | etot = -5.62847197269395 +915000 ekin = 3.86988559284798 | erot = 2.72155495759146 | epot = -12.2199125233092 | etot = -5.62847197286973 +916000 ekin = 3.89721211304123 | erot = 2.75899199516187 | epot = -12.2846760814788 | etot = -5.62847197327566 +917000 ekin = 3.93597306343169 | erot = 2.79756616380009 | epot = -12.3620112009473 | etot = -5.6284719737155 +918000 ekin = 3.98211349531499 | erot = 2.83523643636804 | epot = -12.445821905844 | etot = -5.62847197416096 +919000 ekin = 4.03109884083907 | erot = 2.86939982935091 | epot = -12.5289706457807 | etot = -5.62847197559067 +920000 ekin = 4.07575006581286 | erot = 2.89203459117052 | epot = -12.5962566328921 | etot = -5.62847197590877 +921000 ekin = 4.11121319883197 | erot = 2.89963705809888 | epot = -12.6393222335791 | etot = -5.62847197664822 +922000 ekin = 4.12946328833856 | erot = 2.89101491350044 | epot = -12.6489501787586 | etot = -5.62847197691959 +923000 ekin = 4.12574551357268 | erot = 2.86656720131328 | epot = -12.6207846917908 | etot = -5.62847197690484 +924000 ekin = 4.0980625546228 | erot = 2.82817437101463 | epot = -12.5547089022792 | etot = -5.6284719766418 +925000 ekin = 4.04683812875273 | erot = 2.77889166219992 | epot = -12.4542017671822 | etot = -5.62847197622952 +926000 ekin = 3.97415980690535 | erot = 2.7224048573368 | epot = -12.3250366400166 | etot = -5.6284719757744 +927000 ekin = 3.88290109511714 | erot = 2.66247239688044 | epot = -12.1738454673358 | etot = -5.6284719753382 +928000 ekin = 3.77619172574108 | erot = 2.60258197423891 | epot = -12.0072456748983 | etot = -5.6284719749183 +929000 ekin = 3.65741733987843 | erot = 2.54590496492842 | epot = -11.831794279277 | etot = -5.62847197447012 +930000 ekin = 3.53056331472612 | erot = 2.49545263670913 | epot = -11.6544879253869 | etot = -5.62847197395165 +931000 ekin = 3.40054526036444 | erot = 2.454292850849 | epot = -11.4833100842546 | etot = -5.62847197304114 +932000 ekin = 3.27351307450537 | erot = 2.42812143066844 | epot = -11.3301064778166 | etot = -5.62847197264279 +933000 ekin = 3.15479412953591 | erot = 2.4201742894763 | epot = -11.2034403912531 | etot = -5.62847197224091 +934000 ekin = 3.04934557327881 | erot = 2.43124949935863 | epot = -11.109067044526 | etot = -5.62847197188859 +935000 ekin = 2.96178382809207 | erot = 2.46165171666485 | epot = -11.0519075163873 | etot = -5.62847197163034 +936000 ekin = 2.89581269428724 | erot = 2.51113391229723 | epot = -11.0354185780765 | etot = -5.62847197149205 +937000 ekin = 2.8538587951087 | erot = 2.57889786005817 | epot = -11.0612286266452 | etot = -5.62847197147829 +938000 ekin = 2.8369434295325 | erot = 2.66364816059609 | epot = -11.1290635617065 | etot = -5.62847197157791 +939000 ekin = 2.84476696161334 | erot = 2.76369076510542 | epot = -11.2369296984843 | etot = -5.62847197176559 +940000 ekin = 2.87595320373246 | erot = 2.87707537624185 | epot = -11.3815005519813 | etot = -5.62847197200697 +941000 ekin = 2.92838858032047 | erot = 3.00178159446771 | epot = -11.5586421470521 | etot = -5.62847197226393 +942000 ekin = 2.99958691358805 | erot = 3.13593595199803 | epot = -11.7639948380871 | etot = -5.62847197250098 +943000 ekin = 3.08701485959176 | erot = 3.27802583767079 | epot = -11.9935126699548 | etot = -5.62847197269224 +944000 ekin = 3.18658687084634 | erot = 3.42629435473283 | epot = -12.2413531994801 | etot = -5.62847197390095 +945000 ekin = 3.29120912050651 | erot = 3.577012531924 | epot = -12.4966936268516 | etot = -5.62847197442111 +946000 ekin = 3.39621217340276 | erot = 3.7263738917811 | epot = -12.7510580401981 | etot = -5.62847197501423 +947000 ekin = 3.4968730305855 | erot = 3.86977321011431 | epot = -12.9951182164045 | etot = -5.62847197570464 +948000 ekin = 3.58827211219312 | erot = 4.00151346801785 | epot = -13.2182575567051 | etot = -5.6284719764941 +949000 ekin = 3.66536645482548 | erot = 4.11475106105357 | epot = -13.4085894932251 | etot = -5.62847197734605 +950000 ekin = 3.72323942018895 | erot = 4.20180191824226 | epot = -13.5535133166105 | etot = -5.62847197817932 +951000 ekin = 3.75754185711642 | erot = 4.25489778340543 | epot = -13.6409116193944 | etot = -5.62847197887252 +952000 ekin = 3.76507381720016 | erot = 4.26734583732727 | epot = -13.6608916338152 | etot = -5.62847197928779 +953000 ekin = 3.74438822450871 | erot = 4.23487585620145 | epot = -13.6077360600182 | etot = -5.62847197930807 +954000 ekin = 3.6962524303913 | erot = 4.15681815512645 | epot = -13.4815425643942 | etot = -5.62847197887646 +955000 ekin = 3.62380420344389 | erot = 4.03673171887103 | epot = -13.2890079003346 | etot = -5.62847197801971 +956000 ekin = 3.52555337106034 | erot = 3.8807380542249 | epot = -13.0347634049366 | etot = -5.62847197965134 +957000 ekin = 3.39894639548186 | erot = 3.704741379357 | epot = -12.7321597494327 | etot = -5.6284719745938 +958000 ekin = 3.27782879701388 | erot = 3.53760737302324 | epot = -12.4439081430079 | etot = -5.62847197297078 +959000 ekin = 3.17835028698373 | erot = 3.3860220764187 | epot = -12.1928443382271 | etot = -5.62847197482472 +960000 ekin = 3.09019087998482 | erot = 3.23509493738875 | epot = -11.9537577938396 | etot = -5.62847197646608 +961000 ekin = 3.00426259412953 | erot = 3.08248133846111 | epot = -11.7152159081467 | etot = -5.62847197555611 +962000 ekin = 2.92693480006865 | erot = 2.94805481108402 | epot = -11.5034615864953 | etot = -5.62847197534258 +963000 ekin = 2.85972055652158 | erot = 2.83488454740043 | epot = -11.3230770789589 | etot = -5.62847197503687 +964000 ekin = 2.80427359444853 | erot = 2.74583973307705 | epot = -11.1785853023839 | etot = -5.62847197485834 +965000 ekin = 2.76170821974625 | erot = 2.68249826250847 | epot = -11.0726784570591 | etot = -5.62847197480438 +966000 ekin = 2.73254763787259 | erot = 2.64503833078586 | epot = -11.0060579435413 | etot = -5.62847197488283 +967000 ekin = 2.71665521945761 | erot = 2.63218922387602 | epot = -10.977316418432 | etot = -5.62847197509839 +968000 ekin = 2.71315992256797 | erot = 2.6412436416193 | epot = -10.9828755396252 | etot = -5.62847197543791 +969000 ekin = 2.72046614394445 | erot = 2.66825860572991 | epot = -11.0171967255374 | etot = -5.62847197586305 +970000 ekin = 2.73639578727365 | erot = 2.70848274022898 | epot = -11.073350503823 | etot = -5.62847197632035 +971000 ekin = 2.7584938291987 | erot = 2.75695664047694 | epot = -11.1439224463452 | etot = -5.62847197666954 +972000 ekin = 2.78540546045377 | erot = 2.80984083585929 | epot = -11.2237182732553 | etot = -5.62847197694225 +973000 ekin = 2.81581408645962 | erot = 2.86412704583047 | epot = -11.3084131094169 | etot = -5.62847197712684 +974000 ekin = 2.84847994853285 | erot = 2.91762904109419 | epot = -11.394580966844 | etot = -5.62847197721695 +975000 ekin = 2.88260770542579 | erot = 2.96920774038639 | epot = -11.480287423027 | etot = -5.62847197721485 +976000 ekin = 2.90702474892291 | erot = 3.0196491884248 | epot = -11.5551459389487 | etot = -5.62847200160094 +977000 ekin = 2.82994038022815 | erot = 3.10467594136529 | epot = -11.5630882994573 | etot = -5.62847197786387 +978000 ekin = 2.82908361926504 | erot = 3.22546638455035 | epot = -11.6830220075474 | etot = -5.628472003732 +979000 ekin = 2.83706100134503 | erot = 3.2548187323809 | epot = -11.720351723827 | etot = -5.62847199010104 +980000 ekin = 2.83601345165634 | erot = 3.27042511751412 | epot = -11.7349105593066 | etot = -5.62847199013615 +981000 ekin = 2.82679467553623 | erot = 3.27908746265508 | epot = -11.734354128369 | etot = -5.62847199017766 +982000 ekin = 2.80889457138308 | erot = 3.28090658537119 | epot = -11.7182731469763 | etot = -5.62847199022204 +983000 ekin = 2.78208898717251 | erot = 3.27578647329014 | epot = -11.6863474507109 | etot = -5.62847199024828 +984000 ekin = 2.74660136968689 | erot = 3.26353952550221 | epot = -11.6386128854104 | etot = -5.62847199022127 +985000 ekin = 2.70333214519072 | erot = 3.24411391134697 | epot = -11.575918046642 | etot = -5.62847199010433 +986000 ekin = 2.65408912845627 | erot = 3.21786526580058 | epot = -11.5004263841271 | etot = -5.62847198987027 +987000 ekin = 2.57871631765271 | erot = 3.17247278893129 | epot = -11.3796611009394 | etot = -5.62847199435536 +988000 ekin = 2.53018926708017 | erot = 3.15315340977068 | epot = -11.3118146788246 | etot = -5.62847200197374 +989000 ekin = 2.49566278306744 | erot = 3.12952117448782 | epot = -11.2536559495158 | etot = -5.62847199196056 +990000 ekin = 2.46227182596968 | erot = 3.09741757832303 | epot = -11.1881613956981 | etot = -5.62847199140542 +991000 ekin = 2.44592299332381 | erot = 3.07158095055821 | epot = -11.1459759350248 | etot = -5.62847199114281 +992000 ekin = 2.45174281643038 | erot = 3.05611048511796 | epot = -11.1363252924909 | etot = -5.62847199094254 +993000 ekin = 2.4809967175337 | erot = 3.05281518204759 | epot = -11.1622838903702 | etot = -5.62847199078888 +994000 ekin = 2.53415670294871 | erot = 3.06359154456191 | epot = -11.2262202382137 | etot = -5.62847199070311 +995000 ekin = 2.61088853355121 | erot = 3.09015398630347 | epot = -11.3295145105498 | etot = -5.62847199069511 +996000 ekin = 2.71011819725457 | erot = 3.13378298778989 | epot = -11.4723731758111 | etot = -5.62847199076662 +997000 ekin = 2.83015603299592 | erot = 3.19515267790156 | epot = -11.653780701815 | etot = -5.62847199091748 +998000 ekin = 2.96878571625672 | erot = 3.27423191427181 | epot = -11.8714896216853 | etot = -5.62847199115672 +999000 ekin = 3.12322522638366 | erot = 3.37022004784673 | epot = -12.1219172657411 | etot = -5.6284719915107 +1000000 ekin = 3.28990650507131 | erot = 3.4814601076319 | epot = -12.3998386047259 | etot = -5.62847199202267 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 +Loop time of 14.5271 on 4 procs for 1000000 steps with 16 atoms + +Performance: 59474.862 tau/day, 68836.646 timesteps/s, 1.101 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9496 | 6.919 | 8.139 | 48.5 | 47.63 +Bond | 0.17781 | 0.27579 | 0.35519 | 12.1 | 1.90 +Neigh | 0.004968 | 0.0050075 | 0.005068 | 0.1 | 0.03 +Comm | 4.3521 | 5.4851 | 7.6042 | 55.8 | 37.76 +Output | 0.06127 | 0.06555 | 0.074377 | 2.0 | 0.45 +Modify | 0.58934 | 0.65958 | 0.71877 | 7.1 | 4.54 +Other | | 1.117 | | | 7.69 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.5 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 106 +Ave neighs/atom = 6.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/lj_units/test.sh similarity index 100% rename from examples/PACKAGES/cgdna/examples/test.sh rename to examples/PACKAGES/cgdna/examples/lj_units/test.sh diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 new file mode 100644 index 0000000000..cc5e11b43b --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..2b84f7c3ac --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587949 | etot = -54.4567170072638 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414409 2.5690347 -71.238502 -0.031164646 39304000 +1000 ekin = 6.43820783118127 | erot = 17.3362198819252 | epot = -78.2311447221034 | etot = -54.4567170089969 +2000 ekin = 6.25962757371398 | erot = 17.7614951323061 | epot = -78.4778397161865 | etot = -54.4567170101664 +3000 ekin = 6.07700556573588 | erot = 18.0349356633584 | epot = -78.568658239597 | etot = -54.4567170105028 +4000 ekin = 5.89744395525129 | erot = 18.144460931621 | epot = -78.4986218967948 | etot = -54.4567170099226 +5000 ekin = 5.72921700410326 | erot = 18.0898077153686 | epot = -78.2757417280193 | etot = -54.4567170085474 +6000 ekin = 5.58103231328821 | erot = 17.8818838137361 | epot = -77.9196331337201 | etot = -54.4567170066957 +7000 ekin = 5.46083908443389 | erot = 17.5394286863637 | epot = -77.4569847754236 | etot = -54.456717004626 +8000 ekin = 5.37466806168184 | erot = 17.086045740889 | epot = -76.9174308051193 | etot = -54.4567170025485 +9000 ekin = 5.32596283558547 | erot = 16.5482758509796 | epot = -76.3309556871347 | etot = -54.4567170005696 +10000 ekin = 5.31555310057087 | erot = 15.9544038907651 | epot = -75.7266739899446 | etot = -54.4567169986086 +11000 ekin = 5.34212439127906 | erot = 15.33325110042 | epot = -75.1320924886816 | etot = -54.4567169969825 +12000 ekin = 5.40287885250685 | erot = 14.7110726721716 | epot = -74.570668520288 | etot = -54.4567169956095 +13000 ekin = 5.49412472240381 | erot = 14.1110805159141 | epot = -74.0619222328998 | etot = -54.4567169945818 +14000 ekin = 5.6116733967227 | erot = 13.5517285104402 | epot = -73.6201189011436 | etot = -54.4567169939806 +15000 ekin = 5.75106060199928 | erot = 13.0453082210511 | epot = -73.2530858167914 | etot = -54.4567169937411 +16000 ekin = 5.9076835700648 | erot = 12.5986044578508 | epot = -72.9630050218526 | etot = -54.4567169939369 +17000 ekin = 6.07694775533401 | erot = 12.2121295946254 | epot = -72.745794344578 | etot = -54.4567169946187 +18000 ekin = 6.2544900101667 | erot = 11.8809581167544 | epot = -72.5921651219471 | etot = -54.456716995026 +19000 ekin = 6.43645340088853 | erot = 11.5970728654625 | epot = -72.4902432622587 | etot = -54.4567169959077 +20000 ekin = 6.61976225801504 | erot = 11.3493123188075 | epot = -72.4257915734619 | etot = -54.4567169966394 +21000 ekin = 6.80232746725453 | erot = 11.12797043509 | epot = -72.3870148994525 | etot = -54.456716997108 +22000 ekin = 6.98311688717135 | erot = 10.9264751205881 | epot = -72.3663090050195 | etot = -54.4567169972601 +23000 ekin = 7.16205079775862 | erot = 10.7423327849975 | epot = -72.3611005798626 | etot = -54.4567169971065 +24000 ekin = 7.33972059294137 | erot = 10.5772758543376 | epot = -72.3737134439925 | etot = -54.4567169967136 +25000 ekin = 7.51695157931204 | erot = 10.4365899375964 | epot = -72.410258513139 | etot = -54.4567169962305 +26000 ekin = 7.69429229269129 | erot = 10.3277639309844 | epot = -72.4787732193795 | etot = -54.4567169957038 +27000 ekin = 7.87150951743587 | erot = 10.2597304033277 | epot = -72.5879569160672 | etot = -54.4567169953037 +28000 ekin = 8.04705135555601 | erot = 10.2410352171346 | epot = -72.7448035678545 | etot = -54.456716995164 +29000 ekin = 8.21759746027588 | erot = 10.2782041594724 | epot = -72.9525186151519 | etot = -54.4567169954035 +30000 ekin = 8.37774171245007 | erot = 10.3742403796591 | epot = -73.2086990882218 | etot = -54.4567169961126 +31000 ekin = 8.51990909585299 | erot = 10.5273666264231 | epot = -73.503992719602 | etot = -54.4567169973259 +32000 ekin = 8.63465262126945 | erot = 10.7302431095271 | epot = -73.8216127297857 | etot = -54.4567169989892 +33000 ekin = 8.71148334085703 | erot = 10.9699651918536 | epot = -74.1381655336434 | etot = -54.4567170009328 +34000 ekin = 8.74030392010885 | erot = 11.2291223208267 | epot = -74.4261432438069 | etot = -54.4567170028714 +35000 ekin = 8.71331622899753 | erot = 11.4879560434145 | epot = -74.6579892768899 | etot = -54.4567170044778 +36000 ekin = 8.6270054941397 | erot = 11.7272789104034 | epot = -74.8110014099219 | etot = -54.4567170053788 +37000 ekin = 8.48360146994024 | erot = 11.9311520187442 | epot = -74.8714704944482 | etot = -54.4567170057638 +38000 ekin = 8.29145725510879 | erot = 12.0877651508229 | epot = -74.8359394109127 | etot = -54.456717004981 +39000 ekin = 8.06412808157086 | erot = 12.1939490782825 | epot = -74.7147941632556 | etot = -54.4567170034022 +40000 ekin = 7.8183491672969 | erot = 12.2536811005695 | epot = -74.5287472695195 | etot = -54.4567170016531 +41000 ekin = 7.57153983107151 | erot = 12.2737166637664 | epot = -74.3019734948458 | etot = -54.4567170000079 +42000 ekin = 7.33952905244385 | erot = 12.2616299907504 | epot = -74.0578760417282 | etot = -54.4567169985339 +43000 ekin = 7.13479707854096 | erot = 12.2251663434275 | epot = -73.8166804194407 | etot = -54.4567169974722 +44000 ekin = 6.96549624172411 | erot = 12.1705863869632 | epot = -73.5927996255427 | etot = -54.4567169968554 +45000 ekin = 6.83524241842684 | erot = 12.1023865846985 | epot = -73.3943459997491 | etot = -54.4567169966237 +46000 ekin = 6.74353977237873 | erot = 12.0237417555818 | epot = -73.2239985246163 | etot = -54.4567169966557 +47000 ekin = 6.68665226743047 | erot = 11.9373741846297 | epot = -73.0807434488668 | etot = -54.4567169968066 +48000 ekin = 6.65871295716605 | erot = 11.8463562055031 | epot = -72.9617861597101 | etot = -54.4567169970409 +49000 ekin = 6.65288229900589 | erot = 11.7538080029642 | epot = -72.8634072990292 | etot = -54.4567169970592 +50000 ekin = 6.66236312881733 | erot = 11.6656641757333 | epot = -72.7847443014512 | etot = -54.4567169969006 +51000 ekin = 6.68111060961778 | erot = 11.5899788256564 | epot = -72.7278064318541 | etot = -54.4567169965799 +52000 ekin = 6.7041802474988 | erot = 11.5360562910265 | epot = -72.696953534693 | etot = -54.4567169961677 +53000 ekin = 6.72772366359015 | erot = 11.5134142818732 | epot = -72.6978549412364 | etot = -54.456716995773 +54000 ekin = 6.74871337970471 | erot = 11.5307585185416 | epot = -72.7361888937386 | etot = -54.4567169954923 +55000 ekin = 6.76451852991647 | erot = 11.5943746539851 | epot = -72.815610179404 | etot = -54.4567169955025 +56000 ekin = 6.77243985440047 | erot = 11.7063710780976 | epot = -72.9355279283601 | etot = -54.456716995862 +57000 ekin = 6.76933053582512 | erot = 11.8642156230109 | epot = -73.0902631554544 | etot = -54.4567169966185 +58000 ekin = 6.75138726809175 | erot = 12.0602974501204 | epot = -73.2684017159796 | etot = -54.4567169977675 +59000 ekin = 6.71417128126918 | erot = 12.2820751409027 | epot = -73.4529634214104 | etot = -54.4567169992384 +60000 ekin = 6.65290992288017 | erot = 12.5129009338982 | epot = -73.6225278576777 | etot = -54.4567170008993 +61000 ekin = 6.56310682197025 | erot = 12.7335144723087 | epot = -73.7533382968305 | etot = -54.4567170025516 +62000 ekin = 6.44146338255561 | erot = 12.9241509619395 | epot = -73.8223313484456 | etot = -54.4567170039505 +63000 ekin = 6.28705781387306 | erot = 13.0670338389574 | epot = -73.8108086578462 | etot = -54.4567170050157 +64000 ekin = 6.10266169757214 | erot = 13.1477809820694 | epot = -73.7071596847869 | etot = -54.4567170051453 +65000 ekin = 5.89591130160378 | erot = 13.1592635961187 | epot = -73.5118919021165 | etot = -54.456717004394 +66000 ekin = 5.67987143865612 | erot = 13.1032095066899 | epot = -73.2397979480396 | etot = -54.4567170026935 +67000 ekin = 5.47246439370461 | erot = 12.9892907727309 | epot = -72.9184721669219 | etot = -54.4567170004864 +68000 ekin = 5.29471721365622 | erot = 12.8325811063881 | epot = -72.5840153180084 | etot = -54.456716997964 +69000 ekin = 5.16838716298711 | erot = 12.6515610640471 | epot = -72.2766652226397 | etot = -54.4567169956055 +70000 ekin = 5.1123024949134 | erot = 12.464558608656 | epot = -72.0335780974641 | etot = -54.4567169938946 +71000 ekin = 5.13863171719959 | erot = 12.2861676510959 | epot = -71.8815163616864 | etot = -54.456716993391 +72000 ekin = 5.24921766817571 | erot = 12.1241146960812 | epot = -71.8300493582313 | etot = -54.4567169939744 +73000 ekin = 5.43495114762194 | erot = 11.9780651684539 | epot = -71.8697333116311 | etot = -54.4567169955553 +74000 ekin = 5.67787386257412 | erot = 11.8411579566087 | epot = -71.9757488169253 | etot = -54.4567169977424 +75000 ekin = 5.95416182625046 | erot = 11.7025717830519 | epot = -72.113450609344 | etot = -54.4567170000417 +76000 ekin = 6.2382481878043 | erot = 11.5508489468467 | epot = -72.2458141366446 | etot = -54.4567170019935 +77000 ekin = 6.50675110372134 | erot = 11.376960643443 | epot = -72.3404287504467 | etot = -54.4567170032824 +78000 ekin = 6.7413670315104 | erot = 11.1763239765949 | epot = -72.3744080118938 | etot = -54.4567170037885 +79000 ekin = 6.93031685727 | erot = 10.9493830401345 | epot = -72.3364169009795 | etot = -54.456717003575 +80000 ekin = 7.06838579021362 | erot = 10.7008558180281 | epot = -72.2259586110715 | etot = -54.4567170028298 +81000 ekin = 7.15593174989378 | erot = 10.4381486680532 | epot = -72.0507974197271 | etot = -54.4567170017802 +82000 ekin = 7.19737561193852 | erot = 10.1696078110448 | epot = -71.8237004236075 | etot = -54.4567170006242 +83000 ekin = 7.19963709941819 | erot = 9.90317661788338 | epot = -71.5595307167926 | etot = -54.4567169994911 +84000 ekin = 7.17081556671144 | erot = 9.64574605090055 | epot = -71.273278616051 | etot = -54.456716998439 +85000 ekin = 7.11922963823867 | erot = 9.40317461807844 | epot = -70.9791212537907 | etot = -54.4567169974735 +86000 ekin = 7.05279272914885 | erot = 9.18074070207743 | epot = -70.6902504278029 | etot = -54.4567169965767 +87000 ekin = 6.97863676438221 | erot = 8.98372361344457 | epot = -70.4190773735549 | etot = -54.4567169957281 +88000 ekin = 6.9028911125576 | erot = 8.81786450432949 | epot = -70.1774726118083 | etot = -54.4567169949212 +89000 ekin = 6.83054970527891 | erot = 8.68957087135389 | epot = -69.9768375707985 | etot = -54.4567169941657 +90000 ekin = 6.76539137201421 | erot = 8.60583796049187 | epot = -69.8279463259915 | etot = -54.4567169934854 +91000 ekin = 6.70994198518223 | erot = 8.57393232143089 | epot = -69.7405912995239 | etot = -54.4567169929108 +92000 ekin = 6.66547828037124 | erot = 8.60091153028055 | epot = -69.7231068031287 | etot = -54.4567169924769 +93000 ekin = 6.63207907276869 | erot = 8.69305218260925 | epot = -69.7818482475942 | etot = -54.4567169922162 +94000 ekin = 6.60872467795709 | erot = 8.85524213295501 | epot = -69.920683803072 | etot = -54.4567169921598 +95000 ekin = 6.59344191188652 | erot = 9.09002892498404 | epot = -70.1401878292941 | etot = -54.4567169924236 +96000 ekin = 6.58348503117511 | erot = 9.39676155295883 | epot = -70.4369635770044 | etot = -54.4567169928704 +97000 ekin = 6.57555779040114 | erot = 9.77238659111696 | epot = -70.8046613751019 | etot = -54.4567169935838 +98000 ekin = 6.56606406506479 | erot = 10.2104006447577 | epot = -71.2331817043831 | etot = -54.4567169945606 +99000 ekin = 6.55138371755748 | erot = 10.7005955684093 | epot = -71.7086962817498 | etot = -54.456716995783 +100000 ekin = 6.52818215156319 | erot = 11.229104804122 | epot = -72.2140039528875 | etot = -54.4567169972023 +101000 ekin = 6.49376016387468 | erot = 11.7788216139172 | epot = -72.7292987765279 | etot = -54.456716998736 +102000 ekin = 6.44644131665652 | erot = 12.3302826834051 | epot = -73.2334410003245 | etot = -54.4567170002629 +103000 ekin = 6.38597185526512 | erot = 12.8630533051893 | epot = -73.7057421620888 | etot = -54.4567170016345 +104000 ekin = 6.31387792328204 | erot = 13.3575416630676 | epot = -74.1281365890417 | etot = -54.456717002692 +105000 ekin = 6.23369870065412 | erot = 13.7969859266863 | epot = -74.4874016306526 | etot = -54.4567170033122 +106000 ekin = 6.15159087577179 | erot = 14.168347479028 | epot = -74.7766553580931 | etot = -54.4567170032933 +107000 ekin = 6.07597686979475 | erot = 14.4651876627012 | epot = -74.9978815355769 | etot = -54.456717003081 +108000 ekin = 6.01223234716995 | erot = 14.6879971316708 | epot = -75.1569464811428 | etot = -54.456717002302 +109000 ekin = 5.96716606188232 | erot = 14.843544289216 | epot = -75.2674273521871 | etot = -54.4567170010888 +110000 ekin = 5.94905536831921 | erot = 14.9434041692657 | epot = -75.3491765372227 | etot = -54.4567169996377 +111000 ekin = 5.96691720967362 | erot = 15.0017805706305 | epot = -75.4254147784671 | etot = -54.456716998163 +112000 ekin = 6.02963996568461 | erot = 15.0332074410399 | epot = -75.5195644035762 | etot = -54.4567169968517 +113000 ekin = 6.1447355794934 | erot = 15.0506276935639 | epot = -75.6520802691281 | etot = -54.4567169960708 +114000 ekin = 6.31295582028789 | erot = 15.0641514071762 | epot = -75.8338242231953 | etot = -54.4567169957312 +115000 ekin = 6.53172798600582 | erot = 15.0811124191474 | epot = -76.069557400948 | etot = -54.4567169957948 +116000 ekin = 6.79568089093934 | erot = 15.1059058197088 | epot = -76.3583037069064 | etot = -54.4567169962582 +117000 ekin = 7.09592407299118 | erot = 15.1399966271433 | epot = -76.692637697252 | etot = -54.4567169971175 +118000 ekin = 7.42014276685631 | erot = 15.1819125959108 | epot = -77.0587723611274 | etot = -54.4567169983602 +119000 ekin = 7.75294827199695 | erot = 15.2271422568037 | epot = -77.4368075287489 | etot = -54.4567169999482 +120000 ekin = 8.07659193886436 | erot = 15.2681028416293 | epot = -77.801411782285 | etot = -54.4567170017913 +121000 ekin = 8.37212580399467 | erot = 15.2944516166555 | epot = -78.1232944243814 | etot = -54.4567170037313 +122000 ekin = 8.62100116395937 | erot = 15.2939804912635 | epot = -78.3716986607659 | etot = -54.456717005543 +123000 ekin = 8.80694171731996 | erot = 15.254150000928 | epot = -78.5178087252231 | etot = -54.4567170069752 +124000 ekin = 8.91776467099479 | erot = 15.1640535889468 | epot = -78.5385352677475 | etot = -54.4567170078059 +125000 ekin = 8.9467480094793 | erot = 15.0163836749129 | epot = -78.4198486922921 | etot = -54.4567170078999 +126000 ekin = 8.89353650631002 | erot = 14.8103820375823 | epot = -78.1606355511996 | etot = -54.4567170073073 +127000 ekin = 8.7629508625392 | erot = 14.5505189841093 | epot = -77.7701868527587 | etot = -54.4567170061102 +128000 ekin = 8.56410993715709 | erot = 14.2447035162366 | epot = -77.2655304577559 | etot = -54.4567170043622 +129000 ekin = 8.30998017116567 | erot = 13.9055852316428 | epot = -76.6722824050741 | etot = -54.4567170022657 +130000 ekin = 8.0159653369684 | erot = 13.5489606027688 | epot = -76.0216429397662 | etot = -54.456717000029 +131000 ekin = 7.69857959330988 | erot = 13.1919558696584 | epot = -75.3472524608086 | etot = -54.4567169978403 +132000 ekin = 7.37430715049019 | erot = 12.8512838848574 | epot = -74.6823080311994 | etot = -54.4567169958518 +133000 ekin = 7.0586935021734 | erot = 12.5417841519133 | epot = -74.0571946482606 | etot = -54.4567169941739 +134000 ekin = 6.76568000840989 | erot = 12.275351752871 | epot = -73.4977487541533 | etot = -54.4567169928724 +135000 ekin = 6.50716750003369 | erot = 12.0602618213868 | epot = -73.0241463134093 | etot = -54.4567169919888 +136000 ekin = 6.29276806012063 | erot = 11.9007845740719 | epot = -72.6502696257233 | etot = -54.4567169915308 +137000 ekin = 6.12969309854731 | erot = 11.7970866991162 | epot = -72.383496789158 | etot = -54.4567169914945 +138000 ekin = 6.02273320867752 | erot = 11.7455527096574 | epot = -72.2250029101791 | etot = -54.4567169918441 +139000 ekin = 5.97430093912997 | erot = 11.7390915567029 | epot = -72.1701094884367 | etot = -54.4567169926038 +140000 ekin = 5.98450304637459 | erot = 11.7662502093753 | epot = -72.2074702494607 | etot = -54.4567169937108 +141000 ekin = 6.05123669074409 | erot = 11.8124070325092 | epot = -72.320360718363 | etot = -54.4567169951097 +142000 ekin = 6.17033803011812 | erot = 11.8605042646628 | epot = -72.4875592915039 | etot = -54.456716996723 +143000 ekin = 6.33580648591466 | erot = 11.8920252829288 | epot = -72.6845487670587 | etot = -54.4567169982153 +144000 ekin = 6.54012675510817 | erot = 11.8891823611258 | epot = -72.8860261161641 | etot = -54.4567169999301 +145000 ekin = 6.77470074055122 | erot = 11.835329124418 | epot = -73.0667468664361 | etot = -54.4567170014669 +146000 ekin = 7.03037496397094 | erot = 11.7160243954403 | epot = -73.2031163621668 | etot = -54.4567170027555 +147000 ekin = 7.29665364400722 | erot = 11.5220998483009 | epot = -73.2754704958303 | etot = -54.4567170035221 +148000 ekin = 7.56413207766539 | erot = 11.2503161699918 | epot = -73.271165251398 | etot = -54.4567170037408 +149000 ekin = 7.82550108771502 | erot = 10.9039474189432 | epot = -73.186165510058 | etot = -54.4567170033997 +150000 ekin = 8.07523421780289 | erot = 10.4929157971078 | epot = -73.0248670174494 | etot = -54.4567170025387 +151000 ekin = 8.30981632230252 | erot = 10.0329247877175 | epot = -72.7994581112926 | etot = -54.4567170012726 +152000 ekin = 8.52773011311519 | erot = 9.54384337569265 | epot = -72.5282904885591 | etot = -54.4567169997513 +153000 ekin = 8.72920635330005 | erot = 9.04773752673777 | epot = -72.2336608781799 | etot = -54.4567169981421 +154000 ekin = 8.91578242577526 | erot = 8.56683521279765 | epot = -71.9393346351766 | etot = -54.4567169966037 +155000 ekin = 9.08973687645378 | erot = 8.12169369348659 | epot = -71.6681475652115 | etot = -54.4567169952711 +156000 ekin = 9.25347765694827 | erot = 7.72974563990293 | epot = -71.4399402910981 | etot = -54.4567169942469 +157000 ekin = 9.40896984476625 | erot = 7.40429996452383 | epot = -71.2699868028787 | etot = -54.4567169935887 +158000 ekin = 9.55725976319915 | erot = 7.15399036856882 | epot = -71.1679671251158 | etot = -54.4567169933478 +159000 ekin = 9.69799996758358 | erot = 6.98263031177209 | epot = -71.1373472728688 | etot = -54.4567169935132 +160000 ekin = 9.82927262106836 | erot = 6.88943240362223 | epot = -71.175422018748 | etot = -54.4567169940574 +161000 ekin = 9.94752627639203 | erot = 6.86953876421339 | epot = -71.2737820355257 | etot = -54.4567169949203 +162000 ekin = 10.0476688890864 | erot = 6.91484346813018 | epot = -71.4192293532338 | etot = -54.4567169960172 +163000 ekin = 10.1233289285869 | erot = 7.01508857895246 | epot = -71.5951345047758 | etot = -54.4567169972365 +164000 ekin = 10.167286691898 | erot = 7.15919485891927 | epot = -71.7831985492619 | etot = -54.4567169984446 +165000 ekin = 10.172071480185 | erot = 7.33674388087147 | epot = -71.9655323605532 | etot = -54.4567169994967 +166000 ekin = 10.1307061587134 | erot = 7.53947176071279 | epot = -72.1268949196778 | etot = -54.4567170002516 +167000 ekin = 10.0375550044427 | erot = 7.76257261597526 | epot = -72.2568446210092 | etot = -54.4567170005913 +168000 ekin = 9.88919379240196 | erot = 8.00559837771024 | epot = -72.3515091705549 | etot = -54.4567170004427 +169000 ekin = 9.6851801471051 | erot = 8.27274634403696 | epot = -72.4146434909394 | etot = -54.4567169997973 +170000 ekin = 9.42857099718864 | erot = 8.57239606368005 | epot = -72.4576840595931 | etot = -54.4567169987245 +171000 ekin = 9.12604219834733 | erot = 8.91588733602143 | epot = -72.4986465317349 | etot = -54.4567169973661 +172000 ekin = 8.78753113653861 | erot = 9.31569783313623 | epot = -72.5599459655889 | etot = -54.456716995914 +173000 ekin = 8.43073965990155 | erot = 9.78417932410986 | epot = -72.671635978036 | etot = -54.4567169940246 +174000 ekin = 8.08793433498934 | erot = 10.3304999174786 | epot = -72.875151246456 | etot = -54.4567169939881 +175000 ekin = 7.76668155628905 | erot = 10.9530367882572 | epot = -73.1764353387604 | etot = -54.4567169942141 +176000 ekin = 7.47150671335906 | erot = 11.6457657834608 | epot = -73.5739894915295 | etot = -54.4567169947096 +177000 ekin = 7.20629810214911 | erot = 12.399154012461 | epot = -74.0621691100447 | etot = -54.4567169954346 +178000 ekin = 6.9741272880157 | erot = 13.20044277241 | epot = -74.6312870568994 | etot = -54.4567169964737 +179000 ekin = 6.77726137275677 | erot = 14.0344360010767 | epot = -75.2684143712719 | etot = -54.4567169974384 +180000 ekin = 6.61731488748464 | erot = 14.8864655843919 | epot = -75.9604974702674 | etot = -54.4567169983909 +181000 ekin = 6.49550388720072 | erot = 15.7408909287416 | epot = -76.6931118153551 | etot = -54.4567169994128 +182000 ekin = 6.41296392663574 | erot = 16.5825261501 | epot = -77.4522070769509 | etot = -54.4567170002152 +183000 ekin = 6.3709676834719 | erot = 17.3990430380084 | epot = -78.2267277223659 | etot = -54.4567170008855 +184000 ekin = 6.37100453719247 | erot = 18.179602922008 | epot = -79.0073244606508 | etot = -54.4567170014503 +185000 ekin = 6.41457925655592 | erot = 18.9145289221421 | epot = -79.7858251806889 | etot = -54.4567170019908 +186000 ekin = 6.5025855392 | erot = 19.5946185261353 | epot = -80.5539210679827 | etot = -54.4567170026474 +187000 ekin = 6.63421344627452 | erot = 20.2101022369757 | epot = -81.301032686852 | etot = -54.4567170036018 +188000 ekin = 6.80554165522936 | erot = 20.7494117391994 | epot = -82.0116703994567 | etot = -54.456717005028 +189000 ekin = 7.00820348124499 | erot = 21.1981783931206 | epot = -82.6630988813659 | etot = -54.4567170070004 +190000 ekin = 7.22868521932685 | erot = 21.5391098111504 | epot = -83.2245120398911 | etot = -54.4567170094138 +191000 ekin = 7.4477192848795 | erot = 21.7494170056954 | epot = -83.6538533032724 | etot = -54.4567170126975 +192000 ekin = 7.64125751956296 | erot = 21.8048207783503 | epot = -83.9027953123215 | etot = -54.4567170144082 +193000 ekin = 7.78828740685131 | erot = 21.6991673926867 | epot = -83.9441718146326 | etot = -54.4567170150946 +194000 ekin = 7.87257389701823 | erot = 21.4375246080176 | epot = -83.7668155195165 | etot = -54.4567170144808 +195000 ekin = 7.88499447657079 | erot = 21.0374826850393 | epot = -83.3791941740676 | etot = -54.4567170124575 +196000 ekin = 7.82454827833775 | erot = 20.5296762951829 | epot = -82.8109415830013 | etot = -54.4567170094806 +197000 ekin = 7.69767598869928 | erot = 19.9506603805433 | epot = -82.1050533754265 | etot = -54.4567170061839 +198000 ekin = 7.51633971742497 | erot = 19.3369849795458 | epot = -81.3100416995884 | etot = -54.4567170026176 +199000 ekin = 7.29564326176015 | erot = 18.7231663844438 | epot = -80.4755266460848 | etot = -54.4567169998808 +200000 ekin = 7.05165448325543 | erot = 18.1349004645792 | epot = -79.6432719456297 | etot = -54.4567169977951 +201000 ekin = 6.79980702715855 | erot = 17.5878866996147 | epot = -78.8444107231935 | etot = -54.4567169964203 +202000 ekin = 6.55389674542695 | erot = 17.0887428909489 | epot = -78.0993566320958 | etot = -54.45671699572 +203000 ekin = 6.32553934601966 | erot = 16.6359102128837 | epot = -77.4181665545184 | etot = -54.4567169956151 +204000 ekin = 6.12389931338692 | erot = 16.2210487374615 | epot = -76.8016650468575 | etot = -54.4567169960091 +205000 ekin = 5.95555747604073 | erot = 15.8306192384197 | epot = -76.2428937112594 | etot = -54.4567169967989 +206000 ekin = 5.82447629752483 | erot = 15.4475601715693 | epot = -75.7287534669597 | etot = -54.4567169978656 +207000 ekin = 5.73209725915263 | erot = 15.0531052521605 | epot = -75.2419195103738 | etot = -54.4567169990607 +208000 ekin = 5.67763110960507 | erot = 14.6288167787902 | epot = -74.7631648886021 | etot = -54.4567170002068 +209000 ekin = 5.65856116655301 | erot = 14.1588249337465 | epot = -74.2741031014098 | etot = -54.4567170011102 +210000 ekin = 5.6712828663927 | erot = 13.6320871718379 | epot = -73.7600870398326 | etot = -54.456717001602 +211000 ekin = 5.71170580201836 | erot = 13.0442947184104 | epot = -73.2127175220104 | etot = -54.4567170015816 +212000 ekin = 5.77563179366601 | erot = 12.3989793850675 | epot = -72.6313281797795 | etot = -54.456717001046 +213000 ekin = 5.85883529486916 | erot = 11.7074993993304 | epot = -72.0230516942857 | etot = -54.4567170000862 +214000 ekin = 5.95694378807647 | erot = 10.9878661192832 | epot = -71.4015269062099 | etot = -54.4567169988502 +215000 ekin = 6.06530909503383 | erot = 10.2626621519582 | epot = -70.7846882445011 | etot = -54.4567169975091 +216000 ekin = 6.17900319439905 | erot = 9.55646209151467 | epot = -70.1921822821411 | etot = -54.4567169962274 +217000 ekin = 6.29293379836596 | erot = 8.89318379220723 | epot = -69.6428345857192 | etot = -54.456716995146 +218000 ekin = 6.40198693072017 | erot = 8.29373644846285 | epot = -69.1524403735552 | etot = -54.4567169943722 +219000 ekin = 6.50112265239684 | erot = 7.77424405643487 | epot = -68.732083702802 | etot = -54.4567169939703 +220000 ekin = 6.58542599005467 | erot = 7.34501698346264 | epot = -68.3871599674677 | etot = -54.4567169939504 +221000 ekin = 6.6501699004463 | erot = 7.01032033730907 | epot = -68.1172072320272 | etot = -54.4567169942718 +222000 ekin = 6.69094775781919 | erot = 6.76886488024845 | epot = -67.9165296329197 | etot = -54.4567169948521 +223000 ekin = 6.7038957063633 | erot = 6.61485079073525 | epot = -67.7754634926816 | etot = -54.456716995583 +224000 ekin = 6.68598136532833 | erot = 6.53933986021408 | epot = -67.6820382218934 | etot = -54.456716996351 +225000 ekin = 6.63530548008247 | erot = 6.53171636120422 | epot = -67.6237388382973 | etot = -54.4567169970106 +226000 ekin = 6.55135057790799 | erot = 6.58128483353117 | epot = -67.5893524090246 | etot = -54.4567169975854 +227000 ekin = 6.43512370214418 | erot = 6.67791109033852 | epot = -67.5697517904585 | etot = -54.4567169979758 +228000 ekin = 6.28918970974481 | erot = 6.81247705117115 | epot = -67.5583837590923 | etot = -54.4567169981763 +229000 ekin = 6.1175658806069 | erot = 6.9774347779435 | epot = -67.5517176567548 | etot = -54.4567169982044 +230000 ekin = 5.92551276691973 | erot = 7.16674212049638 | epot = -67.5489718855087 | etot = -54.4567169980926 +231000 ekin = 5.71926565756217 | erot = 7.37564891103254 | epot = -67.551631566466 | etot = -54.4567169978713 +232000 ekin = 5.50574389394972 | erot = 7.60035647333841 | epot = -67.5628173648789 | etot = -54.4567169975908 +233000 ekin = 5.29225977426159 | erot = 7.83770399533277 | epot = -67.5866807668658 | etot = -54.4567169972714 +234000 ekin = 5.0862439206851 | erot = 8.08503631201549 | epot = -67.6279972296364 | etot = -54.4567169969359 +235000 ekin = 4.89494104385069 | erot = 8.33999580227168 | epot = -67.6916538427544 | etot = -54.456716996632 +236000 ekin = 4.72509234581344 | erot = 8.60029924339022 | epot = -67.7821085855883 | etot = -54.4567169963846 +237000 ekin = 4.58266021004047 | erot = 8.86357795327799 | epot = -67.9029551595439 | etot = -54.4567169962255 +238000 ekin = 4.47254260204365 | erot = 9.12720418841258 | epot = -68.0564637866342 | etot = -54.456716996178 +239000 ekin = 4.39833350162634 | erot = 9.38820734227972 | epot = -68.2432578401588 | etot = -54.4567169962527 +240000 ekin = 4.36216127770993 | erot = 9.6433463222102 | epot = -68.462224596357 | etot = -54.4567169964369 +241000 ekin = 4.36462932001241 | erot = 9.88937569308729 | epot = -68.710722009799 | etot = -54.4567169966993 +242000 ekin = 4.40486892553622 | erot = 10.1234451005895 | epot = -68.9850310231314 | etot = -54.4567169970057 +243000 ekin = 4.48069651384233 | erot = 10.3436703820966 | epot = -69.2810838932164 | etot = -54.4567169972774 +244000 ekin = 4.58885218173362 | erot = 10.5497495785183 | epot = -69.5953187577336 | etot = -54.4567169974817 +245000 ekin = 4.7252822690641 | erot = 10.7433460022148 | epot = -69.9253452688599 | etot = -54.456716997581 +246000 ekin = 4.88542118269804 | erot = 10.9282390794557 | epot = -70.2703772597261 | etot = -54.4567169975724 +247000 ekin = 5.06442778965484 | erot = 11.1101246208771 | epot = -70.6312694080142 | etot = -54.4567169974822 +248000 ekin = 5.25733886261363 | erot = 11.2960355852754 | epot = -71.0100914452567 | etot = -54.4567169973676 +249000 ekin = 5.45911617615758 | erot = 11.4934186026626 | epot = -71.4092517761299 | etot = -54.4567169973098 +250000 ekin = 5.66458445083205 | erot = 11.7089626303561 | epot = -71.830264078593 | etot = -54.4567169974049 +251000 ekin = 5.86828470151914 | erot = 11.947332082785 | epot = -72.2723337820484 | etot = -54.4567169977442 +252000 ekin = 6.0643012791257 | erot = 12.2100106162496 | epot = -72.7310288937673 | etot = -54.456716998392 +253000 ekin = 6.24616780492437 | erot = 12.4945137484007 | epot = -73.1973985526759 | etot = -54.4567169993509 +254000 ekin = 6.40690922038606 | erot = 12.7941888151781 | epot = -73.6578150361332 | etot = -54.456717000569 +255000 ekin = 6.53938368546832 | erot = 13.0989475895796 | epot = -74.0950482769172 | etot = -54.4567170018693 +256000 ekin = 6.63705992686419 | erot = 13.3969420757732 | epot = -74.4907190057033 | etot = -54.4567170030659 +257000 ekin = 6.6948413285815 | erot = 13.6765522910167 | epot = -74.828110623551 | etot = -54.4567170039528 +258000 ekin = 6.70989585739565 | erot = 13.9284862768506 | epot = -75.0950991385978 | etot = -54.4567170043516 +259000 ekin = 6.68225912100141 | erot = 14.1474604164198 | epot = -75.2864365416593 | etot = -54.456717004238 +260000 ekin = 6.6149269670595 | erot = 14.3327847112012 | epot = -75.4044286819583 | etot = -54.4567170036976 +261000 ekin = 6.51342916846603 | erot = 14.4875948089515 | epot = -75.4577409802865 | etot = -54.456717002869 +262000 ekin = 6.38502298989667 | erot = 14.6177175279221 | epot = -75.4594575197481 | etot = -54.4567170019294 +263000 ekin = 6.23773151259011 | erot = 14.7300999730227 | epot = -75.4245484866719 | etot = -54.4567170010591 +264000 ekin = 6.07942833310978 | erot = 14.8312906384144 | epot = -75.3674359719007 | etot = -54.4567170003765 +265000 ekin = 5.91711592012144 | erot = 14.9263499746133 | epot = -75.3001828946998 | etot = -54.456716999965 +266000 ekin = 5.75647898919375 | erot = 15.0181250690755 | epot = -75.2313210581342 | etot = -54.456716999865 +267000 ekin = 5.60177946975526 | erot = 15.1067951880379 | epot = -75.1652916578609 | etot = -54.4567170000677 +268000 ekin = 5.45615379098988 | erot = 15.189745234935 | epot = -75.1026160264251 | etot = -54.4567170005002 +269000 ekin = 5.32235014694951 | erot = 15.2617179030208 | epot = -75.0407850514111 | etot = -54.4567170014407 +270000 ekin = 5.20387607982583 | erot = 15.3135128498176 | epot = -74.9741059315067 | etot = -54.4567170018633 +271000 ekin = 5.10637822315521 | erot = 15.3372496535188 | epot = -74.9003448785744 | etot = -54.4567170019004 +272000 ekin = 5.03885187481446 | erot = 15.327624841925 | epot = -74.8231937182271 | etot = -54.4567170014876 +273000 ekin = 5.01411589731618 | erot = 15.2821745715634 | epot = -74.7530074694248 | etot = -54.4567170005452 +274000 ekin = 5.04786741773145 | erot = 15.2025250198948 | epot = -74.7071094368927 | etot = -54.4567169992664 +275000 ekin = 5.15594350432475 | erot = 15.0944700838312 | epot = -74.7071305860956 | etot = -54.4567169979397 +276000 ekin = 5.35014893903236 | erot = 14.9659361282781 | epot = -74.7728020645803 | etot = -54.4567169972699 +277000 ekin = 5.63387543033527 | erot = 14.8238652605351 | epot = -74.9144576883626 | etot = -54.4567169974923 +278000 ekin = 5.99920506254099 | erot = 14.6727240463492 | epot = -75.1286461075833 | etot = -54.4567169986931 +279000 ekin = 6.42692112008751 | erot = 14.513699602506 | epot = -75.3973377231584 | etot = -54.4567170005649 +280000 ekin = 6.88964247825144 | erot = 14.3457897766104 | epot = -75.6921492574821 | etot = -54.4567170026203 +281000 ekin = 7.35680808434941 | erot = 14.1678692303649 | epot = -75.9813943196751 | etot = -54.4567170049608 +282000 ekin = 7.79894530205517 | erot = 13.9783131612805 | epot = -76.2339754694448 | etot = -54.4567170061092 +283000 ekin = 8.19329732426299 | erot = 13.7802856701101 | epot = -76.4303000007414 | etot = -54.4567170063683 +284000 ekin = 8.52584895841313 | erot = 13.5821656429363 | epot = -76.5647316071434 | etot = -54.4567170057939 +285000 ekin = 8.79110175655308 | erot = 13.3960594628864 | epot = -76.6438782240431 | etot = -54.4567170046036 +286000 ekin = 8.99062132696362 | erot = 13.2361225163112 | epot = -76.6834608463776 | etot = -54.4567170031028 +287000 ekin = 9.13075096351798 | erot = 13.116415254778 | epot = -76.7038832199022 | etot = -54.4567170016063 +288000 ekin = 9.2201402060807 | erot = 13.0487281533165 | epot = -76.7255853597818 | etot = -54.4567170003847 +289000 ekin = 9.26758159069276 | erot = 13.0407526423211 | epot = -76.7650512326338 | etot = -54.4567169996199 +290000 ekin = 9.28045458789671 | erot = 13.0948897576293 | epot = -76.8320613449156 | etot = -54.4567169993897 +291000 ekin = 9.26388652304975 | erot = 13.2078630291817 | epot = -76.9284665519076 | etot = -54.4567169996761 +292000 ekin = 9.22058026560232 | erot = 13.3711344770738 | epot = -77.0484317430577 | etot = -54.4567170003816 +293000 ekin = 9.15114447320877 | erot = 13.5719438956012 | epot = -77.1798053701816 | etot = -54.4567170013717 +294000 ekin = 9.05470928641046 | erot = 13.7944688657362 | epot = -77.3058951547296 | etot = -54.4567170025829 +295000 ekin = 8.92962793964649 | erot = 14.0209919623835 | epot = -77.4073369057994 | etot = -54.4567170037694 +296000 ekin = 8.77413837931907 | erot = 14.233755611159 | epot = -77.4646109953774 | etot = -54.4567170048993 +297000 ekin = 8.58694141176308 | erot = 14.4156117991042 | epot = -77.4592702167607 | etot = -54.4567170058934 +298000 ekin = 8.36771464082724 | erot = 14.5507736801853 | epot = -77.3752053276863 | etot = -54.4567170066738 +299000 ekin = 8.11757828386985 | erot = 14.6256180333509 | epot = -77.1999133243813 | etot = -54.4567170071606 +300000 ekin = 7.83948860310585 | erot = 14.6295386097215 | epot = -76.9257442201075 | etot = -54.4567170072802 +301000 ekin = 7.53848779196521 | erot = 14.5557753435651 | epot = -76.5509801425169 | etot = -54.4567170069866 +302000 ekin = 7.22172227244577 | erot = 14.4020558262293 | epot = -76.0804951049512 | etot = -54.4567170062762 +303000 ekin = 6.898170015461 | erot = 14.170873945613 | epot = -75.5257609662701 | etot = -54.4567170051961 +304000 ekin = 6.57808261931137 | erot = 13.8692983759016 | epot = -74.9040979990486 | etot = -54.4567170038356 +305000 ekin = 6.2722234776823 | erot = 13.5083194093946 | epot = -74.2372598893895 | etot = -54.4567170023126 +306000 ekin = 5.99103930572871 | erot = 13.1018578904956 | epot = -73.549614196971 | etot = -54.4567170007467 +307000 ekin = 5.74391705619897 | erot = 12.6656285179261 | epot = -72.8662625733666 | etot = -54.4567169992415 +308000 ekin = 5.53864734382477 | erot = 12.2160468439345 | epot = -72.2114111856259 | etot = -54.4567169978666 +309000 ekin = 5.38115498325946 | erot = 11.7690964633918 | epot = -71.6069684433846 | etot = -54.4567169967334 +310000 ekin = 5.27549820636478 | erot = 11.3394194656315 | epot = -71.0716346677326 | etot = -54.4567169957363 +311000 ekin = 5.22401044242898 | erot = 10.9405074525655 | epot = -70.6212348899484 | etot = -54.4567169949538 +312000 ekin = 5.22752009859842 | erot = 10.58378677297 | epot = -70.2680238659752 | etot = -54.4567169944068 +313000 ekin = 5.2855691102471 | erot = 10.278028711995 | epot = -70.0203148163729 | etot = -54.4567169941308 +314000 ekin = 5.39655367391449 | erot = 10.0287341725483 | epot = -69.8820048406328 | etot = -54.45671699417 +315000 ekin = 5.55776516265216 | erot = 9.83752336502832 | epot = -69.8520055222453 | etot = -54.4567169945648 +316000 ekin = 5.76535304575541 | erot = 9.7016458093175 | epot = -69.9237158504148 | etot = -54.4567169953418 +317000 ekin = 6.01426692501147 | erot = 9.61377206322875 | epot = -70.0847559847325 | etot = -54.4567169964923 +318000 ekin = 6.29825476428649 | erot = 9.56224828023903 | epot = -70.3172200424818 | etot = -54.4567169979563 +319000 ekin = 6.60999451535049 | erot = 9.5319755768407 | epot = -70.5986870918048 | etot = -54.4567169996136 +320000 ekin = 6.94141382334492 | erot = 9.50599899524184 | epot = -70.9041298198703 | etot = -54.4567170012835 +321000 ekin = 7.28420684012922 | erot = 9.46773994831762 | epot = -71.2086637911961 | etot = -54.4567170027492 +322000 ekin = 7.63049375596247 | erot = 9.40359379846618 | epot = -71.4908045582248 | etot = -54.4567170037962 +323000 ekin = 7.97350371439743 | erot = 9.30540350739528 | epot = -71.7356242260599 | etot = -54.4567170042672 +324000 ekin = 8.30812216471307 | erot = 9.17221603058585 | epot = -71.9370551994029 | etot = -54.456717004104 +325000 ekin = 8.63115493817483 | erot = 9.01082149334885 | epot = -72.0986934348921 | etot = -54.4567170033684 +326000 ekin = 8.94122829508797 | erot = 8.83486894707444 | epot = -72.2328142443922 | etot = -54.4567170022298 +327000 ekin = 9.23834163996081 | erot = 8.66273411451702 | epot = -72.3577927554029 | etot = -54.4567170009251 +328000 ekin = 9.52317541128336 | erot = 8.51461710980073 | epot = -72.4945095207944 | etot = -54.4567169997103 +329000 ekin = 9.79629908030493 | erot = 8.40945765597971 | epot = -72.6624737351001 | etot = -54.4567169988154 +330000 ekin = 10.0574197993294 | erot = 8.36217436292908 | epot = -72.8763111606755 | etot = -54.4567169984171 +331000 ekin = 10.3047815002041 | erot = 8.38155728442034 | epot = -73.1430557832487 | etot = -54.4567169986243 +332000 ekin = 10.5347934531664 | erot = 8.46897862472524 | epot = -73.4604890773601 | etot = -54.4567169994685 +333000 ekin = 10.7419525181473 | erot = 8.61799790190843 | epot = -73.8166674209546 | etot = -54.4567170008989 +334000 ekin = 10.9191228829944 | erot = 8.81492290907158 | epot = -74.1907627948314 | etot = -54.4567170027654 +335000 ekin = 11.0582310034198 | erot = 9.04039212108807 | epot = -74.5553401293301 | etot = -54.4567170048223 +336000 ekin = 11.1513905495672 | erot = 9.27198870540517 | epot = -74.880096261711 | etot = -54.4567170067386 +337000 ekin = 11.1923691999822 | erot = 9.48771814311757 | epot = -75.1368043512457 | etot = -54.4567170081459 +338000 ekin = 11.1781584914567 | erot = 9.66988639694834 | epot = -75.3047618971217 | etot = -54.4567170087167 +339000 ekin = 11.1102731632004 | erot = 9.80861367328644 | epot = -75.3756038447372 | etot = -54.4567170082504 +340000 ekin = 10.9953796290097 | erot = 9.90409604937516 | epot = -75.3561926851333 | etot = -54.4567170067484 +341000 ekin = 10.8449930881419 | erot = 9.96693425469746 | epot = -75.268644347256 | etot = -54.4567170044166 +342000 ekin = 10.6742553473784 | erot = 10.0163686561569 | epot = -75.1473410051493 | etot = -54.456717001614 +343000 ekin = 10.5000860602698 | erot = 10.0768729195906 | epot = -75.0336759786219 | etot = -54.4567169987615 +344000 ekin = 10.3391511438798 | erot = 10.1739718598944 | epot = -74.9698400000255 | etot = -54.4567169962514 +345000 ekin = 10.2060562002363 | erot = 10.3301918101587 | epot = -74.9929650047806 | etot = -54.4567169943855 +346000 ekin = 10.1120018691461 | erot = 10.5617784620028 | epot = -75.1304973245115 | etot = -54.4567169933625 +347000 ekin = 10.0639419677441 | erot = 10.8764329835346 | epot = -75.3970919445696 | etot = -54.456716993291 +348000 ekin = 10.0641555603058 | erot = 11.272025732448 | epot = -75.7928982869613 | etot = -54.4567169942075 +349000 ekin = 10.1101145524105 | erot = 11.7361477401435 | epot = -76.3029792886416 | etot = -54.4567169960877 +350000 ekin = 10.194582521887 | erot = 12.2464414545059 | epot = -76.8977409752301 | etot = -54.4567169988372 +351000 ekin = 10.3059767731321 | erot = 12.7718298178684 | epot = -77.5345235932654 | etot = -54.4567170022649 +352000 ekin = 10.4291136841201 | erot = 13.274913313952 | epot = -78.1607440041161 | etot = -54.456717006044 +353000 ekin = 10.5464827220696 | erot = 13.7157870243144 | epot = -78.7189867560916 | etot = -54.4567170097076 +354000 ekin = 10.6401081739569 | erot = 14.057229186967 | epot = -79.1540543736257 | etot = -54.4567170127017 +355000 ekin = 10.6938478547038 | erot = 14.2706326977498 | epot = -79.421197566951 | etot = -54.4567170144975 +356000 ekin = 10.6957117760349 | erot = 14.3414067966632 | epot = -79.4938355874434 | etot = -54.4567170147452 +357000 ekin = 10.6396104112845 | erot = 14.2722652226246 | epot = -79.3685926473052 | etot = -54.4567170133961 +358000 ekin = 10.5262520486628 | erot = 14.0832401802021 | epot = -79.0662092386956 | etot = -54.4567170098307 +359000 ekin = 10.3670012344496 | erot = 13.8092169878378 | epot = -78.6329352288622 | etot = -54.4567170065747 +360000 ekin = 10.1730345911639 | erot = 13.4915235481033 | epot = -78.1212751423934 | etot = -54.4567170031263 +361000 ekin = 9.95554687781761 | erot = 13.1714216600725 | epot = -77.5836855379417 | etot = -54.4567170000515 +362000 ekin = 9.72626696401673 | erot = 12.8843171182331 | epot = -77.0673010799944 | etot = -54.4567169977445 +363000 ekin = 9.49594699775478 | erot = 12.6552376501784 | epot = -76.6079016443334 | etot = -54.4567169964002 +364000 ekin = 9.27348051448134 | erot = 12.4966397003761 | epot = -76.226837210883 | etot = -54.4567169960255 +365000 ekin = 9.06556428138691 | erot = 12.408435956081 | epot = -75.9307172339611 | etot = -54.4567169964932 +366000 ekin = 8.87671568778686 | erot = 12.3798183116159 | epot = -75.7132509969826 | etot = -54.4567169975798 +367000 ekin = 8.70950256436292 | erot = 12.3923063931803 | epot = -75.5585259565717 | etot = -54.4567169990284 +368000 ekin = 8.56482533240977 | erot = 12.4233361953079 | epot = -75.4448785283144 | etot = -54.4567170005967 +369000 ekin = 8.44216266248821 | erot = 12.4496962572909 | epot = -75.3485759218773 | etot = -54.4567170020982 +370000 ekin = 8.33975827582798 | erot = 12.4502709028872 | epot = -75.2467461821219 | etot = -54.4567170034067 +371000 ekin = 8.25479796579994 | erot = 12.4078609325617 | epot = -75.1193759028063 | etot = -54.4567170044447 +372000 ekin = 8.1836687896195 | erot = 12.3101981041707 | epot = -74.9505838989413 | etot = -54.4567170051512 +373000 ekin = 8.12237120101005 | erot = 12.150469466894 | epot = -74.7295576733678 | etot = -54.4567170054638 +374000 ekin = 8.06677539354389 | erot = 11.9273562293618 | epot = -74.4508486283267 | etot = -54.456717005421 +375000 ekin = 8.01350111914578 | erot = 11.6453205219606 | epot = -74.1155386458777 | etot = -54.4567170047713 +376000 ekin = 7.96091572449109 | erot = 11.3149868234321 | epot = -73.7326195516342 | etot = -54.4567170037111 +377000 ekin = 7.90852881943222 | erot = 10.9517029979104 | epot = -73.3169488197141 | etot = -54.4567170023715 +378000 ekin = 7.85672904351673 | erot = 10.5738384909382 | epot = -72.8872845353939 | etot = -54.456717000939 +379000 ekin = 7.80630927768835 | erot = 10.2005458441792 | epot = -72.4635721214806 | etot = -54.456716999613 +380000 ekin = 7.75800079079379 | erot = 9.84945299077856 | epot = -72.0641707801124 | etot = -54.4567169985401 +381000 ekin = 7.71644600863279 | erot = 9.53800624562745 | epot = -71.7111692500986 | etot = -54.4567169958383 +382000 ekin = 7.68441527893159 | erot = 9.2783208983659 | epot = -71.4194531731883 | etot = -54.4567169958909 +383000 ekin = 7.65787566183791 | erot = 9.07303517127919 | epot = -71.1876278290995 | etot = -54.4567169959824 +384000 ekin = 7.63460910810437 | erot = 8.92241188986493 | epot = -71.0137379939128 | etot = -54.4567169959435 +385000 ekin = 7.61495351644065 | erot = 8.82611541869655 | epot = -70.8977859308194 | etot = -54.4567169956822 +386000 ekin = 7.60189486281627 | erot = 8.78441843695726 | epot = -70.8430302950001 | etot = -54.4567169952266 +387000 ekin = 7.6004189110324 | erot = 8.79838942462995 | epot = -70.8555253303877 | etot = -54.4567169947253 +388000 ekin = 7.61622683362077 | erot = 8.86894752211266 | epot = -70.9418913501425 | etot = -54.4567169944091 +389000 ekin = 7.65411397461101 | erot = 8.99508106939632 | epot = -71.1059120385254 | etot = -54.4567169945181 +390000 ekin = 7.71640194413762 | erot = 9.17181221608524 | epot = -71.3449311554783 | etot = -54.4567169952555 +391000 ekin = 7.80179289421792 | erot = 9.38846927313518 | epot = -71.6469791640467 | etot = -54.4567169966936 +392000 ekin = 7.90489667240656 | erot = 9.62803617098395 | epot = -71.9896498421597 | etot = -54.4567169987692 +393000 ekin = 8.01656398897941 | erot = 9.86778742621825 | epot = -72.3410684164707 | etot = -54.456717001273 +394000 ekin = 8.12500523168231 | erot = 10.0813107732258 | epot = -72.6630330087845 | etot = -54.4567170038763 +395000 ekin = 8.21751488333194 | erot = 10.2416672650839 | epot = -72.915899154609 | etot = -54.4567170061932 +396000 ekin = 8.28249369762926 | erot = 10.3253499492638 | epot = -73.0645606546967 | etot = -54.4567170078036 +397000 ekin = 8.31139266032575 | erot = 10.315944912881 | epot = -73.0840545817406 | etot = -54.4567170085339 +398000 ekin = 8.30021982541605 | erot = 10.206034771068 | epot = -72.9629716046318 | etot = -54.4567170081478 +399000 ekin = 8.25031816200888 | erot = 9.99940615795296 | epot = -72.7064413267651 | etot = -54.4567170068033 +400000 ekin = 8.16827445227822 | erot = 9.70970155030778 | epot = -72.3346930072165 | etot = -54.4567170046305 +401000 ekin = 8.06453103741756 | erot = 9.35834706106926 | epot = -71.8795951005915 | etot = -54.4567170021047 +402000 ekin = 7.95192509945215 | erot = 8.9720246874988 | epot = -71.3806667861483 | etot = -54.4567169991973 +403000 ekin = 7.84555125758116 | erot = 8.5797180293817 | epot = -70.8819862834035 | etot = -54.4567169964406 +404000 ekin = 7.76002341839185 | erot = 8.20898478879149 | epot = -70.4257252013545 | etot = -54.4567169941711 +405000 ekin = 7.7073293183604 | erot = 7.88377510171153 | epot = -70.04782141242 | etot = -54.4567169923481 +406000 ekin = 7.69678612080548 | erot = 7.62266799266178 | epot = -69.7761711045927 | etot = -54.4567169911254 +407000 ekin = 7.73513354697874 | erot = 7.43808993656983 | epot = -69.6299404740827 | etot = -54.4567169905341 +408000 ekin = 7.8257165724106 | erot = 7.33617130723373 | epot = -69.6186048702056 | etot = -54.4567169905613 +409000 ekin = 7.9684496970445 | erot = 7.31680539063865 | epot = -69.7419720788775 | etot = -54.4567169911943 +410000 ekin = 8.15983887505972 | erot = 7.37383443939713 | epot = -69.9903903068714 | etot = -54.4567169924145 +411000 ekin = 8.39302325865334 | erot = 7.4953976334531 | epot = -70.345137886285 | etot = -54.4567169941786 +412000 ekin = 8.65789214072952 | erot = 7.66460030904632 | epot = -70.7792094461696 | etot = -54.4567169963938 +413000 ekin = 8.94143674964152 | erot = 7.86072523711258 | epot = -71.2588789856408 | etot = -54.4567169988867 +414000 ekin = 9.2285627397849 | erot = 8.06118997496099 | epot = -71.7464697161277 | etot = -54.4567170013818 +415000 ekin = 9.50353222597935 | erot = 8.24426927837358 | epot = -72.2045185078814 | etot = -54.4567170035285 +416000 ekin = 9.75196200032584 | erot = 8.3922487405301 | epot = -72.6009277458387 | etot = -54.4567170049828 +417000 ekin = 9.96294493861504 | erot = 8.4942852221574 | epot = -72.9139471663141 | etot = -54.4567170055416 +418000 ekin = 10.1306180934849 | erot = 8.54795226111009 | epot = -73.1352873597258 | etot = -54.4567170051309 +419000 ekin = 10.2546096453467 | erot = 8.55936156101576 | epot = -73.2706882103111 | etot = -54.4567170039486 +420000 ekin = 10.3392413847909 | erot = 8.5415094684924 | epot = -73.3374678555834 | etot = -54.4567170023001 +421000 ekin = 10.3918587231878 | erot = 8.51150598433204 | epot = -73.3600817080286 | etot = -54.4567170005087 +422000 ekin = 10.420878514384 | erot = 8.48778665542919 | epot = -73.3653821686562 | etot = -54.456716998843 +423000 ekin = 10.434035033694 | erot = 8.48770021699399 | epot = -73.3784522482256 | etot = -54.4567169975376 +424000 ekin = 10.4370437707889 | erot = 8.52571262941259 | epot = -73.4194733968352 | etot = -54.4567169966337 +425000 ekin = 10.4323779106206 | erot = 8.61252848638848 | epot = -73.5016237919832 | etot = -54.4567173949741 +426000 ekin = 10.102769114069 | erot = 8.3108489099065 | epot = -72.8703349960252 | etot = -54.4567169720496 +427000 ekin = 10.5737761012436 | erot = 8.79661991597064 | epot = -73.8271134052581 | etot = -54.4567173880439 +428000 ekin = 10.6073086148571 | erot = 9.02815734229429 | epot = -74.0921832808582 | etot = -54.4567173237068 +429000 ekin = 10.5962992474403 | erot = 9.29502326253689 | epot = -74.3480398354735 | etot = -54.4567173254963 +430000 ekin = 10.5389640746102 | erot = 9.58950094092139 | epot = -74.5851823430198 | etot = -54.4567173274882 +431000 ekin = 10.424560070762 | erot = 9.89254945457633 | epot = -74.7738268547395 | etot = -54.4567173294012 +432000 ekin = 10.2456183701252 | erot = 10.1831375483455 | epot = -74.8854732493789 | etot = -54.4567173309082 +433000 ekin = 10.0001839880952 | erot = 10.4408608802982 | epot = -74.8977622000937 | etot = -54.4567173317003 +434000 ekin = 9.69355282026506 | erot = 10.6487620299475 | epot = -74.7990321817772 | etot = -54.4567173315646 +435000 ekin = 9.33897175582479 | erot = 10.7957385369256 | epot = -74.5914276232058 | etot = -54.4567173304554 +436000 ekin = 8.95691803308959 | erot = 10.8779295163446 | epot = -74.2915648779558 | etot = -54.4567173285216 +437000 ekin = 8.57292089770475 | erot = 10.8987288383945 | epot = -73.9283670621729 | etot = -54.4567173260737 +438000 ekin = 8.21432291140729 | erot = 10.8675107992394 | epot = -73.5385510341416 | etot = -54.4567173234949 +439000 ekin = 7.90671191649818 | erot = 10.7975744645327 | epot = -73.1610037021698 | etot = -54.4567173211389 +440000 ekin = 7.67083057757437 | erot = 10.704001256365 | epot = -72.8315491531841 | etot = -54.4567173192447 +441000 ekin = 7.52056261879319 | erot = 10.6019893788256 | epot = -72.5792693155341 | etot = -54.4567173179153 +442000 ekin = 7.46221677066932 | erot = 10.5058719364384 | epot = -72.4248060242437 | etot = -54.456717317136 +443000 ekin = 7.49495713473312 | erot = 10.4286506059643 | epot = -72.3803250575354 | etot = -54.456717316838 +444000 ekin = 7.61199665329081 | erot = 10.3816668192493 | epot = -72.4503807894868 | etot = -54.4567173169467 +445000 ekin = 7.80212113163771 | erot = 10.3740565458196 | epot = -72.6328949948784 | etot = -54.4567173174211 +446000 ekin = 8.05121208711611 | erot = 10.4118503345054 | epot = -72.9197797398638 | etot = -54.4567173182423 +447000 ekin = 8.34364339005653 | erot = 10.4968771153949 | epot = -73.2972378248907 | etot = -54.4567173194392 +448000 ekin = 8.66325116931131 | erot = 10.625662516794 | epot = -73.7456310070801 | etot = -54.4567173209747 +449000 ekin = 8.99432108685695 | erot = 10.7889809207854 | epot = -74.2400193304181 | etot = -54.4567173227757 +450000 ekin = 9.32245948923829 | erot = 10.9722541224504 | epot = -74.751430936397 | etot = -54.4567173247083 +451000 ekin = 9.63536145904856 | erot = 11.156898532641 | epot = -75.2489773182818 | etot = -54.4567173265923 +452000 ekin = 9.92347885289157 | erot = 11.3224562063112 | epot = -75.7026523874263 | etot = -54.4567173282236 +453000 ekin = 10.1805354635941 | erot = 11.4491361056663 | epot = -76.0863888986956 | etot = -54.4567173294351 +454000 ekin = 10.4037376220791 | erot = 11.5201500068692 | epot = -76.3806049590792 | etot = -54.4567173301309 +455000 ekin = 10.5935799379761 | erot = 11.5233605384503 | epot = -76.5736578067353 | etot = -54.4567173303089 +456000 ekin = 10.7532157912851 | erot = 11.4519857883943 | epot = -76.6619189097318 | etot = -54.4567173300525 +457000 ekin = 10.8874528211754 | erot = 11.3044013916463 | epot = -76.6485715423183 | etot = -54.4567173294966 +458000 ekin = 11.001535672013 | erot = 11.0833330749799 | epot = -76.5415860757935 | etot = -54.4567173288006 +459000 ekin = 11.0999386292817 | erot = 10.7947718565368 | epot = -76.3514278139082 | etot = -54.4567173280897 +460000 ekin = 11.1853921968857 | erot = 10.4469386378857 | epot = -76.0890481622364 | etot = -54.456717327465 +461000 ekin = 11.2582527529505 | erot = 10.0494375630704 | epot = -75.7644076429835 | etot = -54.4567173269627 +462000 ekin = 11.3163535530699 | erot = 9.61273056585407 | epot = -75.3858014455075 | etot = -54.4567173265835 +463000 ekin = 11.3552901634218 | erot = 9.1478274108088 | epot = -74.959834900532 | etot = -54.4567173263014 +464000 ekin = 11.3690501275205 | erot = 8.66606699696608 | epot = -74.4918344505474 | etot = -54.4567173260608 +465000 ekin = 11.3509395537084 | erot = 8.17907283457056 | epot = -73.9867297140534 | etot = -54.4567173257744 +466000 ekin = 11.2946941726397 | erot = 7.69877194993406 | epot = -73.4501834479707 | etot = -54.4567173253969 +467000 ekin = 11.1954789031865 | erot = 7.23723472359684 | epot = -72.889430951676 | etot = -54.4567173248926 +468000 ekin = 11.0507711892589 | erot = 6.80628316339318 | epot = -72.3137716769111 | etot = -54.456717324259 +469000 ekin = 10.8610622879329 | erot = 6.41684853511032 | epot = -71.7346281465611 | etot = -54.4567173235179 +470000 ekin = 10.6303293037452 | erot = 6.07816222727495 | epot = -71.1652088537213 | etot = -54.4567173227011 +471000 ekin = 10.3662986164649 | erot = 5.79695153505929 | epot = -70.6199674733634 | etot = -54.4567173218392 +472000 ekin = 10.0804738216169 | erot = 5.57685091063635 | epot = -70.1140420532125 | etot = -54.4567173209592 +473000 ekin = 9.78780661767614 | erot = 5.41818349563098 | epot = -69.6627074333982 | etot = -54.4567173200911 +474000 ekin = 9.50580460754672 | erot = 5.31815275508718 | epot = -69.2806746819342 | etot = -54.4567173193003 +475000 ekin = 9.25291327929457 | erot = 5.27138134030385 | epot = -68.9810119382783 | etot = -54.4567173186798 +476000 ekin = 9.04625597797249 | erot = 5.27069575628468 | epot = -68.773669052586 | etot = -54.4567173183288 +477000 ekin = 8.89916818083064 | erot = 5.30806481991686 | epot = -68.6639503190668 | etot = -54.4567173183193 +478000 ekin = 8.81917608291934 | erot = 5.37558721489192 | epot = -68.6514806164727 | etot = -54.4567173186615 +479000 ekin = 8.80688801078544 | erot = 5.46634570345682 | epot = -68.729951033573 | etot = -54.4567173193307 +480000 ekin = 8.85595772732357 | erot = 5.57491529290513 | epot = -68.8875903404655 | etot = -54.4567173202368 +481000 ekin = 8.9542741130118 | erot = 5.69752640400347 | epot = -69.108517838353 | etot = -54.4567173213377 +482000 ekin = 9.0851963959233 | erot = 5.83169305185317 | epot = -69.3736067703566 | etot = -54.4567173225801 +483000 ekin = 9.22914118620107 | erot = 5.97559221268723 | epot = -69.6614507227971 | etot = -54.4567173239088 +484000 ekin = 9.3652821454577 | erot = 6.12746790494848 | epot = -69.9494673756554 | etot = -54.4567173252492 +485000 ekin = 9.47329519940104 | erot = 6.28524325030241 | epot = -70.2152557762067 | etot = -54.4567173265033 +486000 ekin = 9.53507247962912 | erot = 6.44644236438812 | epot = -70.4382321715783 | etot = -54.4567173275611 +487000 ekin = 9.53625700454616 | erot = 6.60839833383176 | epot = -70.6013726667003 | etot = -54.4567173283224 +488000 ekin = 9.46740386001155 | erot = 6.7686126489044 | epot = -70.692733837639 | etot = -54.456717328723 +489000 ekin = 9.32459963448959 | erot = 6.92506407616445 | epot = -70.7063810394037 | etot = -54.4567173287496 +490000 ekin = 9.10947948779674 | erot = 7.07631880463358 | epot = -70.642515620872 | etot = -54.4567173284416 +491000 ekin = 8.82889148608559 | erot = 7.22129660537944 | epot = -70.5069054189546 | etot = -54.4567173274895 +492000 ekin = 8.4962875622067 | erot = 7.35787986415986 | epot = -70.3108847533115 | etot = -54.456717326945 +493000 ekin = 8.12488660028817 | erot = 7.48347573766635 | epot = -70.0650796642411 | etot = -54.4567173262866 +494000 ekin = 7.72897177736132 | erot = 7.59497930547726 | epot = -69.7806684084012 | etot = -54.4567173255626 +495000 ekin = 7.32471897790911 | erot = 7.68843463889095 | epot = -69.469870936463 | etot = -54.4567173196629 +496000 ekin = 6.87941085033666 | erot = 7.73484184190264 | epot = -69.0709701954428 | etot = -54.4567175032035 +497000 ekin = 6.10739678417312 | erot = 7.42313588089451 | epot = -67.9872498480863 | etot = -54.4567171830187 +498000 ekin = 6.8219211726194 | erot = 7.452484020774 | epot = -68.7311226730858 | etot = -54.4567174796924 +499000 ekin = 6.94584861699242 | erot = 7.49830975479282 | epot = -68.9008757168133 | etot = -54.456717345028 +500000 ekin = 6.96878886920507 | erot = 7.49013442211219 | epot = -68.9156406384771 | etot = -54.4567173471599 +501000 ekin = 7.01883264694271 | erot = 7.44447241972525 | epot = -68.9200224127091 | etot = -54.4567173460412 +502000 ekin = 7.10336336312501 | erot = 7.36823892373933 | epot = -68.9283196315699 | etot = -54.4567173447056 +503000 ekin = 7.2289928990578 | erot = 7.27372377747254 | epot = -68.9594340197928 | etot = -54.4567173432625 +504000 ekin = 7.4005994068373 | erot = 7.17755657732697 | epot = -69.0348733260256 | etot = -54.4567173418614 +505000 ekin = 7.62076916489943 | erot = 7.09828995867377 | epot = -69.1757764642378 | etot = -54.4567173406646 +506000 ekin = 7.88922231362651 | erot = 7.05443045706273 | epot = -69.4003701105027 | etot = -54.4567173398134 +507000 ekin = 8.20252308360148 | erot = 7.06244306986031 | epot = -69.7216834928712 | etot = -54.4567173394094 +508000 ekin = 8.55418648389005 | erot = 7.13501434822763 | epot = -70.1459181716127 | etot = -54.456717339495 +509000 ekin = 8.93520489703948 | erot = 7.27978431320932 | epot = -70.6717065503033 | etot = -54.4567173400545 +510000 ekin = 9.33488714865777 | erot = 7.49865655844548 | epot = -71.2902610481323 | etot = -54.4567173410291 +511000 ekin = 9.74177952549099 | erot = 7.7876981022302 | epot = -71.9861949700651 | etot = -54.4567173423439 +512000 ekin = 10.1443709695663 | erot = 8.13755539116802 | epot = -72.7386437046674 | etot = -54.456717343933 +513000 ekin = 10.5313274213558 | erot = 8.5342579999187 | epot = -73.5223027670323 | etot = -54.4567173457578 +514000 ekin = 10.8911959115654 | erot = 8.96029115458747 | epot = -74.3082044139355 | etot = -54.4567173477827 +515000 ekin = 11.2118380805567 | erot = 9.39590833077182 | epot = -75.0644637612635 | etot = -54.456717349935 +516000 ekin = 11.4801433363293 | erot = 9.82076307115846 | epot = -75.7576237595405 | etot = -54.4567173520528 +517000 ekin = 11.6825679425294 | erot = 10.2159470150834 | epot = -76.3552323114897 | etot = -54.4567173538768 +518000 ekin = 11.8066633107561 | erot = 10.5663069186954 | epot = -76.8296875845688 | etot = -54.4567173551172 +519000 ekin = 11.8431596193449 | erot = 10.8625837428753 | epot = -77.1624607177696 | etot = -54.4567173555494 +520000 ekin = 11.7878285859662 | erot = 11.1027186624689 | epot = -77.3472646035601 | etot = -54.456717355125 +521000 ekin = 11.6422563220656 | erot = 11.2918969270452 | epot = -77.3908706030577 | etot = -54.4567173539469 +522000 ekin = 11.4135745678826 | erot = 11.4412270159144 | epot = -77.3115189360506 | etot = -54.4567173522537 +523000 ekin = 11.1132889182013 | erot = 11.565401362665 | epot = -77.1354076312099 | etot = -54.4567173503435 +524000 ekin = 10.7556171647493 | erot = 11.6798233409133 | epot = -76.89215785419 | etot = -54.4567173485274 +525000 ekin = 10.3557495856454 | erot = 11.7976048718282 | epot = -76.6100718045622 | etot = -54.4567173470886 +526000 ekin = 9.92830200952678 | erot = 11.9267761658672 | epot = -76.3117955216386 | etot = -54.4567173462447 +527000 ekin = 9.4861760916393 | erot = 12.0681058739526 | epot = -76.0109993116997 | etot = -54.4567173461077 +528000 ekin = 9.04001720130084 | erot = 12.2139837697124 | epot = -75.7107183176547 | etot = -54.4567173466414 +529000 ekin = 8.59838558982515 | erot = 12.3488494507761 | epot = -75.4039523882436 | etot = -54.4567173476424 +530000 ekin = 8.16860222530235 | erot = 12.4514559330934 | epot = -75.0767755071576 | etot = -54.4567173487618 +531000 ekin = 7.75801650618655 | erot = 12.4988074604703 | epot = -74.7135413162482 | etot = -54.4567173495913 +532000 ekin = 7.37526556650152 | erot = 12.4710301212426 | epot = -74.3030130375125 | etot = -54.4567173497683 +533000 ekin = 7.03105781111155 | erot = 12.355970528863 | epot = -73.8437456890665 | etot = -54.4567173490919 +534000 ekin = 6.73815971498395 | erot = 12.1522682791501 | epot = -73.3471453417086 | etot = -54.4567173475745 +535000 ekin = 6.51053456919657 | erot = 11.8701146968309 | epot = -72.8373666114534 | etot = -54.456717345426 +536000 ekin = 6.36183924354587 | erot = 11.5296683851323 | epot = -72.348224971669 | etot = -54.4567173429908 +537000 ekin = 6.30361425977092 | erot = 11.1591555752721 | epot = -71.9194871756111 | etot = -54.4567173405681 +538000 ekin = 6.34347309062687 | erot = 10.7899247971594 | epot = -71.5901152265502 | etot = -54.456717338764 +539000 ekin = 6.48353756609274 | erot = 10.448864772999 | epot = -71.3891196768483 | etot = -54.4567173377565 +540000 ekin = 6.71929044884142 | erot = 10.1573936013011 | epot = -71.3334013878978 | etot = -54.4567173377553 +541000 ekin = 7.03900384377628 | erot = 9.92878251409714 | epot = -71.4245036967232 | etot = -54.4567173388497 +542000 ekin = 7.42390727691472 | erot = 9.76658171325418 | epot = -71.6472063311494 | etot = -54.4567173409805 +543000 ekin = 7.84922333880294 | erot = 9.66443151246169 | epot = -71.9703721951897 | etot = -54.4567173439251 +544000 ekin = 8.28608576855171 | erot = 9.60741387125949 | epot = -72.3502169871298 | etot = -54.4567173473186 +545000 ekin = 8.70416168565093 | erot = 9.5748381917973 | epot = -72.7357172281471 | etot = -54.4567173506988 +546000 ekin = 9.07464757513591 | erot = 9.54408103804464 | epot = -73.0754459667738 | etot = -54.4567173535932 +547000 ekin = 9.3731666291265 | erot = 9.49472293137369 | epot = -73.3246069161143 | etot = -54.4567173556141 +548000 ekin = 9.58208685808983 | erot = 9.41206012908931 | epot = -73.450864343719 | etot = -54.4567173565398 +549000 ekin = 9.69189882138825 | erot = 9.2892089381751 | epot = -73.4378251159085 | etot = -54.4567173563452 +550000 ekin = 9.70150390326669 | erot = 9.12788542700221 | epot = -73.2861066853078 | etot = -54.4567173550388 +551000 ekin = 9.61749941014082 | erot = 8.93692851360498 | epot = -73.0111452769413 | etot = -54.4567173531955 +552000 ekin = 9.45272119087804 | erot = 8.7288749611758 | epot = -72.6383135030083 | etot = -54.4567173509545 +553000 ekin = 9.22440824207828 | erot = 8.51841746658326 | epot = -72.199543057248 | etot = -54.4567173485864 +554000 ekin = 8.95232614946946 | erot = 8.32031677004921 | epot = -71.7293602658114 | etot = -54.4567173462927 +555000 ekin = 8.65710798386219 | erot = 8.14801655131682 | epot = -71.2618418793792 | etot = -54.4567173442002 +556000 ekin = 8.35889174137027 | erot = 8.01297313100488 | epot = -70.8285822147525 | etot = -54.4567173423774 +557000 ekin = 8.07627835317248 | erot = 7.92452278401225 | epot = -70.4575184780337 | etot = -54.456717340849 +558000 ekin = 7.82557556425423 | erot = 7.89005526871244 | epot = -70.1723481725976 | etot = -54.4567173396309 +559000 ekin = 7.62022949923433 | erot = 7.9151997742857 | epot = -69.9921466122684 | etot = -54.4567173387483 +560000 ekin = 7.47037167198336 | erot = 8.00382469731386 | epot = -69.9309137075372 | etot = -54.45671733824 +561000 ekin = 7.3824437430579 | erot = 8.1577660602575 | epot = -69.9969271414742 | etot = -54.4567173381588 +562000 ekin = 7.35891939627435 | erot = 8.37634747918822 | epot = -70.1919842140091 | etot = -54.4567173385465 +563000 ekin = 7.39821090242522 | erot = 8.65591018978209 | epot = -70.5108384316117 | etot = -54.4567173394044 +564000 ekin = 7.49490249873523 | erot = 8.98967393472835 | epot = -70.9412937741221 | etot = -54.4567173406586 +565000 ekin = 7.64044839043029 | erot = 9.3684279189398 | epot = -71.4655936514438 | etot = -54.4567173420737 +566000 ekin = 7.82436206842929 | erot = 9.78146009418592 | epot = -72.0625395062585 | etot = -54.4567173436433 +567000 ekin = 8.03570817671654 | erot = 10.2171991122977 | epot = -72.7096246341256 | etot = -54.4567173451114 +568000 ekin = 8.26450258147394 | erot = 10.6646881726335 | epot = -73.3859081005311 | etot = -54.4567173464237 +569000 ekin = 8.50263013239494 | erot = 11.1136558316471 | epot = -74.0730033116448 | etot = -54.4567173476028 +570000 ekin = 8.74345958959075 | erot = 11.5533265255301 | epot = -74.7535034642607 | etot = -54.4567173491399 +571000 ekin = 8.98083952020821 | erot = 11.9715855040633 | epot = -75.4091423755824 | etot = -54.4567173513109 +572000 ekin = 9.20828931136966 | erot = 12.3553438318268 | epot = -76.0203504955519 | etot = -54.4567173523555 +573000 ekin = 9.42090854110721 | erot = 12.6948199769556 | epot = -76.5724458709036 | etot = -54.4567173528408 +574000 ekin = 9.61857732717745 | erot = 12.9876096044057 | epot = -77.0629042836973 | etot = -54.4567173521141 +575000 ekin = 9.80559233525979 | erot = 13.2418166844513 | epot = -77.5041263702044 | etot = -54.4567173504934 +576000 ekin = 9.99035771755662 | erot = 13.4731869806674 | epot = -77.9202620466551 | etot = -54.4567173484311 +577000 ekin = 10.1835632722247 | erot = 13.700252686708 | epot = -78.3405333056113 | etot = -54.4567173466786 +578000 ekin = 10.395375100666 | erot = 13.9378911113993 | epot = -78.7899835575509 | etot = -54.4567173454857 +579000 ekin = 10.6324997791282 | erot = 14.1944325431012 | epot = -79.2836496675446 | etot = -54.4567173453152 +580000 ekin = 10.895796940664 | erot = 14.4694129346651 | epot = -79.8219272216207 | etot = -54.4567173462917 +581000 ekin = 11.1787341118753 | erot = 14.7532777796984 | epot = -80.3887292399888 | etot = -54.4567173484151 +582000 ekin = 11.466833292332 | erot = 15.0284724124371 | epot = -80.9520230561641 | etot = -54.4567173513951 +583000 ekin = 11.7383428294357 | erot = 15.2728618931496 | epot = -81.4679220774621 | etot = -54.4567173548768 +584000 ekin = 11.9664778295303 | erot = 15.4633320551032 | epot = -81.8865272429157 | etot = -54.4567173582823 +585000 ekin = 12.1233962794696 | erot = 15.5801019753539 | epot = -82.1602156157369 | etot = -54.4567173609133 +586000 ekin = 12.1854288034105 | erot = 15.6113292070309 | epot = -82.2534753725822 | etot = -54.4567173621408 +587000 ekin = 12.1382875982287 | erot = 15.5565429926688 | epot = -82.1515479525323 | etot = -54.4567173616348 +588000 ekin = 11.9805672635908 | erot = 15.4274086012425 | epot = -81.8646932243601 | etot = -54.4567173595268 +589000 ekin = 11.7241953475014 | erot = 15.2450549080848 | epot = -81.4259676119825 | etot = -54.4567173563962 +590000 ekin = 11.3915332486304 | erot = 15.0345988268882 | epot = -80.8828494285741 | etot = -54.4567173530556 +591000 ekin = 11.0101533181064 | erot = 14.8188164822634 | epot = -80.2856871505942 | etot = -54.4567173502244 +592000 ekin = 10.6073077807329 | erot = 14.6133535707874 | epot = -79.6773786997805 | etot = -54.4567173482602 +593000 ekin = 10.2061141300746 | erot = 14.4250491600689 | epot = -79.0878806372491 | etot = -54.4567173471056 +594000 ekin = 9.8243391782238 | erot = 14.2531987869314 | epot = -78.534255311642 | etot = -54.4567173464868 +595000 ekin = 9.47512062808258 | erot = 14.0920125306519 | epot = -78.0238505049153 | etot = -54.4567173461808 +596000 ekin = 9.16819158314277 | erot = 13.9323441617422 | epot = -77.5572530910253 | etot = -54.4567173461403 +597000 ekin = 8.91059203427263 | erot = 13.7621053819225 | epot = -77.1294147626067 | etot = -54.4567173464115 +598000 ekin = 8.7067730827948 | erot = 13.5663641000571 | epot = -76.7298545298322 | etot = -54.4567173469804 +599000 ekin = 8.55852376879638 | erot = 13.3285545478083 | epot = -76.3437956642939 | etot = -54.4567173476893 +600000 ekin = 8.46506569146732 | erot = 13.0361676653363 | epot = -75.957950704708 | etot = -54.4567173479044 +601000 ekin = 8.42303295999629 | erot = 12.6870523997733 | epot = -75.5668027085597 | etot = -54.4567173487902 +602000 ekin = 8.42685459628099 | erot = 12.2732861398469 | epot = -75.1568580851668 | etot = -54.4567173490389 +603000 ekin = 8.46950143052246 | erot = 11.797057152529 | epot = -74.7232759317285 | etot = -54.4567173486771 +604000 ekin = 8.54270518563639 | erot = 11.2713924783248 | epot = -74.2708150118271 | etot = -54.4567173478659 +605000 ekin = 8.6372873366298 | erot = 10.7173462217388 | epot = -73.81135090518 | etot = -54.4567173468114 +606000 ekin = 8.74373801577756 | erot = 10.1602725630418 | epot = -73.3607279245054 | etot = -54.456717345686 +607000 ekin = 8.85303389946066 | erot = 9.62621357889553 | epot = -72.9359648229882 | etot = -54.456717344632 +608000 ekin = 8.95757126306202 | erot = 9.13896619785316 | epot = -72.5532548046045 | etot = -54.4567173436894 +609000 ekin = 9.05196680864353 | erot = 8.71829532643352 | epot = -72.2269794780304 | etot = -54.4567173429533 +610000 ekin = 9.13352888579933 | erot = 8.37856547529385 | epot = -71.9688117034023 | etot = -54.4567173423091 +611000 ekin = 9.20215106470486 | erot = 8.12901246860289 | epot = -71.7878808752354 | etot = -54.4567173419276 +612000 ekin = 9.25956583878083 | erot = 7.97314000871177 | epot = -71.6894231893825 | etot = -54.4567173418899 +613000 ekin = 9.30811487221598 | erot = 7.90851279250858 | epot = -71.6733450070229 | etot = -54.4567173422983 +614000 ekin = 9.34927530412252 | erot = 7.92684519060762 | epot = -71.7328378379656 | etot = -54.4567173432355 +615000 ekin = 9.38237013823359 | erot = 8.01433182907842 | epot = -71.8534193119359 | etot = -54.4567173446239 +616000 ekin = 9.40383195120778 | erot = 8.15304439800148 | epot = -72.0135936957659 | etot = -54.4567173465567 +617000 ekin = 9.40773875972861 | erot = 8.32048130516021 | epot = -72.1849374136101 | etot = -54.4567173487212 +618000 ekin = 9.38718282197416 | erot = 8.49205380139463 | epot = -72.3359539741626 | etot = -54.4567173507938 +619000 ekin = 9.33634137208887 | erot = 8.64410576159845 | epot = -72.4371644860946 | etot = -54.4567173524073 +620000 ekin = 9.25274239709628 | erot = 8.75706693535131 | epot = -72.4665266856836 | etot = -54.456717353236 +621000 ekin = 9.13908734782551 | erot = 8.81838549167825 | epot = -72.4141901925815 | etot = -54.4567173530778 +622000 ekin = 9.00413159187232 | erot = 8.82453847241603 | epot = -72.2853874161967 | etot = -54.4567173519084 +623000 ekin = 8.86237387264741 | erot = 8.7815904437476 | epot = -72.100681665748 | etot = -54.456717349353 +624000 ekin = 8.73233250271996 | erot = 8.70601363408245 | epot = -71.8950634838493 | etot = -54.4567173470468 +625000 ekin = 8.63352260272379 | erot = 8.61836006913258 | epot = -71.7086000163641 | etot = -54.4567173445077 +626000 ekin = 8.58515687060557 | erot = 8.54022417073196 | epot = -71.5820983834407 | etot = -54.4567173421031 +627000 ekin = 8.60386594899659 | erot = 8.49340879469285 | epot = -71.5539920838688 | etot = -54.4567173401793 +628000 ekin = 8.7012527296389 | erot = 8.49697729760367 | epot = -71.6549473663074 | etot = -54.4567173390648 +629000 ekin = 8.88211046285069 | erot = 8.5641034304371 | epot = -71.9029312321927 | etot = -54.4567173389049 +630000 ekin = 9.14246131283763 | erot = 8.70144773180668 | epot = -72.300626384512 | etot = -54.4567173398677 +631000 ekin = 9.46837458093943 | erot = 8.90764779898328 | epot = -72.8327397225162 | etot = -54.4567173425934 +632000 ekin = 9.83312177173637 | erot = 9.17246776667656 | epot = -73.4623068842293 | etot = -54.4567173458164 +633000 ekin = 10.2047873751213 | erot = 9.47797241849136 | epot = -74.1394771430748 | etot = -54.4567173494621 +634000 ekin = 10.5489934613266 | erot = 9.80262636497442 | epot = -74.8083371791868 | etot = -54.4567173528857 +635000 ekin = 10.8335202630288 | erot = 10.125865527331 | epot = -75.4161031457917 | etot = -54.4567173554318 +636000 ekin = 11.0335668276709 | erot = 10.4324958345062 | epot = -75.9227800187378 | etot = -54.4567173565607 +637000 ekin = 11.1356918483499 | erot = 10.715848515948 | epot = -76.3082577206512 | etot = -54.4567173563533 +638000 ekin = 11.1388069575963 | erot = 10.9775008619026 | epot = -76.573025174505 | etot = -54.456717355006 +639000 ekin = 11.0524003327436 | erot = 11.2253769821821 | epot = -76.7344946679223 | etot = -54.4567173529966 +640000 ekin = 10.8928630382816 | erot = 11.4709640829692 | epot = -76.8205444720415 | etot = -54.4567173507906 +641000 ekin = 10.6795161167761 | erot = 11.7265694567109 | epot = -76.8628029221936 | etot = -54.4567173487066 +642000 ekin = 10.431652152028 | erot = 12.0033863745235 | epot = -76.8917558734979 | etot = -54.4567173469463 +643000 ekin = 10.1667694779383 | erot = 12.3102216339995 | epot = -76.9337084574531 | etot = -54.4567173455153 +644000 ekin = 9.90007447739006 | erot = 12.6530565857471 | epot = -77.009848407728 | etot = -54.4567173445908 +645000 ekin = 9.64408802626263 | erot = 13.0333521361078 | epot = -77.1341575065431 | etot = -54.4567173441727 +646000 ekin = 9.40846495824295 | erot = 13.4468842705586 | epot = -77.3120665731202 | etot = -54.4567173443187 +647000 ekin = 9.20006047028955 | erot = 13.8841334486512 | epot = -77.5409112640701 | etot = -54.4567173451294 +648000 ekin = 9.02208271234192 | erot = 14.3287870732403 | epot = -77.8075871322004 | etot = -54.4567173466181 +649000 ekin = 8.87371560220482 | erot = 14.7582675570506 | epot = -78.0887005080238 | etot = -54.4567173487684 +650000 ekin = 8.74973394437183 | erot = 15.1446190956538 | epot = -78.3510703915072 | etot = -54.4567173514816 +651000 ekin = 8.64055354280855 | erot = 15.4561976746668 | epot = -78.5534685720271 | etot = -54.4567173545518 +652000 ekin = 8.53295942949864 | erot = 15.6603023870304 | epot = -78.649979174163 | etot = -54.456717357634 +653000 ekin = 8.41177726197952 | erot = 15.726842939348 | epot = -78.5953375615667 | etot = -54.4567173602391 +654000 ekin = 8.26255435902931 | erot = 15.63291856528 | epot = -78.3521902861158 | etot = -54.4567173618065 +655000 ekin = 8.07486030841898 | erot = 15.3675533060676 | epot = -77.8991309763139 | etot = -54.4567173618274 +656000 ekin = 7.85584872993325 | erot = 14.9356063836777 | epot = -77.248172899955 | etot = -54.456717786344 +657000 ekin = 6.26705400187039 | erot = 14.5624207623999 | epot = -75.2861920811979 | etot = -54.4567173169276 +658000 ekin = 6.04203621444953 | erot = 14.8338374902579 | epot = -75.3325912844764 | etot = -54.4567175797689 +659000 ekin = 6.38626397398244 | erot = 14.3789536735541 | epot = -75.2219349118071 | etot = -54.4567172642705 +660000 ekin = 6.5182532339776 | erot = 13.6086452150087 | epot = -74.5836157135098 | etot = -54.4567172645234 +661000 ekin = 6.66109617845102 | erot = 12.8240798503781 | epot = -73.9418932898926 | etot = -54.4567172610634 +662000 ekin = 6.81858404115184 | erot = 12.0684544028029 | epot = -73.3437557024629 | etot = -54.4567172585082 +663000 ekin = 6.99165023052044 | erot = 11.3761522151831 | epot = -72.8245197026858 | etot = -54.4567172569822 +664000 ekin = 7.17719978230657 | erot = 10.7706097932657 | epot = -72.4045268320594 | etot = -54.4567172564871 +665000 ekin = 7.36750072100346 | erot = 10.2650050778807 | epot = -72.0892230556958 | etot = -54.4567172568117 +666000 ekin = 7.55090853135322 | erot = 9.86588701349086 | epot = -71.8735128030468 | etot = -54.4567172582027 +667000 ekin = 7.71548675043945 | erot = 9.56433968483975 | epot = -71.7365436952498 | etot = -54.4567172599706 +668000 ekin = 7.84942783246737 | erot = 9.34349379628263 | epot = -71.6496388907829 | etot = -54.4567172620329 +669000 ekin = 7.94275892172798 | erot = 9.18157787770468 | epot = -71.5810540633774 | etot = -54.4567172639448 +670000 ekin = 7.98895216682213 | erot = 9.0554441907046 | epot = -71.5011136229651 | etot = -54.4567172654384 +671000 ekin = 7.98617320847965 | erot = 8.94354459269314 | epot = -71.3864350674871 | etot = -54.4567172663143 +672000 ekin = 7.93791523096266 | erot = 8.82829898981495 | epot = -71.2229314872527 | etot = -54.4567172664751 +673000 ekin = 7.85355743595451 | erot = 8.69824309780591 | epot = -71.0085177991649 | etot = -54.4567172654045 +674000 ekin = 7.74778223221068 | erot = 8.54905666591076 | epot = -70.7535561623749 | etot = -54.4567172642534 +675000 ekin = 7.63634833352537 | erot = 8.38135292477012 | epot = -70.4744185210927 | etot = -54.4567172627972 +676000 ekin = 7.53516290999972 | erot = 8.20022759715558 | epot = -70.1921077684618 | etot = -54.4567172613065 +677000 ekin = 7.45794951913446 | erot = 8.01347239993289 | epot = -69.9281391793291 | etot = -54.4567172602618 +678000 ekin = 7.41073692376308 | erot = 7.82731022276803 | epot = -69.6947644060943 | etot = -54.4567172595631 +679000 ekin = 7.39569395416424 | erot = 7.64806661290669 | epot = -69.5004778263204 | etot = -54.4567172592495 +680000 ekin = 7.41151846312342 | erot = 7.4835380650913 | epot = -69.3517737862698 | etot = -54.456717258055 +681000 ekin = 7.45301960110315 | erot = 7.34389485536555 | epot = -69.2536317152595 | etot = -54.4567172587908 +682000 ekin = 7.50922760715596 | erot = 7.2303462747693 | epot = -69.1962911416981 | etot = -54.4567172597729 +683000 ekin = 7.56703179130107 | erot = 7.14137901612441 | epot = -69.1651280682614 | etot = -54.4567172608359 +684000 ekin = 7.61337845770433 | erot = 7.07402860509472 | epot = -69.1441243245626 | etot = -54.4567172617635 +685000 ekin = 7.63706923549581 | erot = 7.0248092367962 | epot = -69.1185957348405 | etot = -54.4567172625485 +686000 ekin = 7.63012070151843 | erot = 6.98974489725438 | epot = -69.0765828618106 | etot = -54.4567172630378 +687000 ekin = 7.58847196986521 | erot = 6.96451826185643 | epot = -69.0097074950328 | etot = -54.4567172633111 +688000 ekin = 7.51200727212071 | erot = 6.94458821707491 | epot = -68.9133127523039 | etot = -54.4567172631083 +689000 ekin = 7.40470220583609 | erot = 6.92788077436856 | epot = -68.7893002428866 | etot = -54.4567172626819 +690000 ekin = 7.27351140184473 | erot = 6.91313342463168 | epot = -68.6433620885768 | etot = -54.4567172621004 +691000 ekin = 7.12739933242756 | erot = 6.89961683272431 | epot = -68.4837334265833 | etot = -54.4567172614315 +692000 ekin = 6.97639340737162 | erot = 6.88713701598974 | epot = -68.3202476840923 | etot = -54.4567172607309 +693000 ekin = 6.83172646954978 | erot = 6.87668966227034 | epot = -68.1651333908689 | etot = -54.4567172590488 +694000 ekin = 6.70636456505114 | erot = 6.87119415659047 | epot = -68.0342759801781 | etot = -54.4567172585365 +695000 ekin = 6.60796425051828 | erot = 6.87171260019601 | epot = -67.936394108847 | etot = -54.4567172581327 +696000 ekin = 6.54180332236266 | erot = 6.87956193852608 | epot = -67.8780825187599 | etot = -54.4567172578711 +697000 ekin = 6.51072403244211 | erot = 6.89634898359872 | epot = -67.8637902738429 | etot = -54.4567172578021 +698000 ekin = 6.51486325250793 | erot = 6.92352997719595 | epot = -67.895110487963 | etot = -54.4567172582591 +699000 ekin = 6.55040388682853 | erot = 6.96167022069476 | epot = -67.9687913660073 | etot = -54.456717258484 +700000 ekin = 6.6121585282473 | erot = 7.01154258673771 | epot = -68.0804183739173 | etot = -54.4567172589323 +701000 ekin = 6.69364481780753 | erot = 7.07323470972917 | epot = -68.2235967870077 | etot = -54.456717259471 +702000 ekin = 6.7869961028155 | erot = 7.145771194002 | epot = -68.389484556921 | etot = -54.4567172601035 +703000 ekin = 6.88366969335579 | erot = 7.22749691999032 | epot = -68.5678838741235 | etot = -54.4567172607774 +704000 ekin = 6.97518890724708 | erot = 7.31588802326416 | epot = -68.7477941919433 | etot = -54.4567172614321 +705000 ekin = 7.05384046081159 | erot = 7.40783149503236 | epot = -68.9183892178483 | etot = -54.4567172620044 +706000 ekin = 7.11324845192292 | erot = 7.50009403269181 | epot = -69.0700597470489 | etot = -54.4567172624342 +707000 ekin = 7.14876450803415 | erot = 7.58991849146169 | epot = -69.1954002621692 | etot = -54.4567172626734 +708000 ekin = 7.15764928628057 | erot = 7.67564119575133 | epot = -69.2900077447258 | etot = -54.4567172626939 +709000 ekin = 7.13905930511253 | erot = 7.75720447258943 | epot = -69.3529810401927 | etot = -54.4567172624908 +710000 ekin = 7.0938793544147 | erot = 7.83644881069371 | epot = -69.3870454271923 | etot = -54.4567172620839 +711000 ekin = 7.0244446759505 | erot = 7.91710241224327 | epot = -69.3982643497145 | etot = -54.4567172615207 +712000 ekin = 6.93418797428583 | erot = 8.00444137728025 | epot = -69.3953466124244 | etot = -54.4567172608583 +713000 ekin = 6.82724359613114 | erot = 8.10466156445409 | epot = -69.388622420787 | etot = -54.4567172602017 +714000 ekin = 6.70804581029775 | erot = 8.22386653913456 | epot = -69.3886296090599 | etot = -54.4567172596276 +715000 ekin = 6.58096815991289 | erot = 8.36710453057032 | epot = -69.4047899497005 | etot = -54.4567172592173 +716000 ekin = 6.45005603944238 | erot = 8.53736910170365 | epot = -69.4441424001801 | etot = -54.456717259034 +717000 ekin = 6.31889522685289 | erot = 8.73472575132229 | epot = -69.5103382372902 | etot = -54.456717259115 +718000 ekin = 6.19064203155935 | erot = 8.95572089428787 | epot = -69.6030801853046 | etot = -54.4567172594574 +719000 ekin = 6.06821802711044 | erot = 9.19320356818901 | epot = -69.7181388553172 | etot = -54.4567172600177 +720000 ekin = 5.95464760383198 | erot = 9.43665584955481 | epot = -69.8480207140972 | etot = -54.4567172607104 +721000 ekin = 5.85348609830537 | erot = 9.67307075500268 | epot = -69.9832741147241 | etot = -54.4567172614161 +722000 ekin = 5.76925126938931 | erot = 9.88829892323016 | epot = -70.114267454639 | etot = -54.4567172620195 +723000 ekin = 5.70773585553476 | erot = 10.06860213304 | epot = -70.2330552509523 | etot = -54.4567172623776 +724000 ekin = 5.6760645042894 | erot = 10.2025682810442 | epot = -70.335350047752 | etot = -54.4567172624185 +725000 ekin = 5.68237542170082 | erot = 10.2825935057557 | epot = -70.4216861895841 | etot = -54.4567172621276 +726000 ekin = 5.73506597281948 | erot = 10.3058575699355 | epot = -70.4976408043186 | etot = -54.4567172615636 +727000 ekin = 5.84164351928827 | erot = 10.2746192681695 | epot = -70.5729800482991 | etot = -54.4567172608413 +728000 ekin = 6.00736875336289 | erot = 10.1958472010947 | epot = -70.6599332145536 | etot = -54.456717260096 +729000 ekin = 6.23388239567645 | erot = 10.0804050315148 | epot = -70.7710046866801 | etot = -54.4567172594889 +730000 ekin = 6.5181079856077 | erot = 9.94175964622021 | epot = -70.9165848909827 | etot = -54.4567172591548 +731000 ekin = 6.85163923571744 | erot = 9.79445434032455 | epot = -71.1028108352361 | etot = -54.4567172591941 +732000 ekin = 7.22074424891735 | erot = 9.65249486307845 | epot = -71.3299563716612 | etot = -54.4567172596655 +733000 ekin = 7.60696817054733 | erot = 9.52810422851143 | epot = -71.5917896595774 | etot = -54.4567172605186 +734000 ekin = 7.98843781661947 | erot = 9.43013551828111 | epot = -71.8752905967073 | etot = -54.4567172618067 +735000 ekin = 8.34173972939013 | erot = 9.36277858698969 | epot = -72.1612355797255 | etot = -54.4567172633456 +736000 ekin = 8.64402787584928 | erot = 9.32573536298566 | epot = -72.4264805037993 | etot = -54.4567172649644 +737000 ekin = 8.87535498674526 | erot = 9.3146792206772 | epot = -72.6467514738655 | etot = -54.4567172664431 +738000 ekin = 9.0209200187784 | erot = 9.32245328119848 | epot = -72.8000905675264 | etot = -54.4567172675495 +739000 ekin = 9.07295023114234 | erot = 9.34080514541082 | epot = -72.8704726446309 | etot = -54.4567172680777 +740000 ekin = 9.03191800999384 | erot = 9.36236057635137 | epot = -72.8509958542333 | etot = -54.4567172678881 +741000 ekin = 8.90683448949746 | erot = 9.38246134464619 | epot = -72.7460131010873 | etot = -54.4567172669436 +742000 ekin = 8.71448735995827 | erot = 9.40037005966795 | epot = -72.5715746850156 | etot = -54.4567172653894 +743000 ekin = 8.47780203517174 | erot = 9.41934825447453 | epot = -72.3538675527049 | etot = -54.4567172630586 +744000 ekin = 8.2239441336512 | erot = 9.44738079426397 | epot = -72.1280421887358 | etot = -54.4567172608206 +745000 ekin = 7.979957206327 | erot = 9.49389903747194 | epot = -71.930573502561 | etot = -54.4567172587621 +746000 ekin = 7.76976645074965 | erot = 9.56761523721079 | epot = -71.7940989452218 | etot = -54.4567172572613 +747000 ekin = 7.61167419659637 | erot = 9.67422583430891 | epot = -71.7426172875921 | etot = -54.4567172566868 +748000 ekin = 7.51658612862877 | erot = 9.81263188347016 | epot = -71.785935269318 | etot = -54.4567172572191 +749000 ekin = 7.48573262349267 | erot = 9.97339077046083 | epot = -71.9158406528599 | etot = -54.4567172589064 +750000 ekin = 7.51095577908412 | erot = 10.1387308601717 | epot = -72.1064039007001 | etot = -54.4567172614443 +751000 ekin = 7.57621289892419 | erot = 10.2849285861805 | epot = -72.3178587495141 | etot = -54.4567172644094 +752000 ekin = 7.66072006265649 | erot = 10.3863157071405 | epot = -72.5037530370115 | etot = -54.4567172672145 +753000 ekin = 7.74275043504163 | erot = 10.4196294184866 | epot = -72.6190971230344 | etot = -54.4567172695062 +754000 ekin = 7.80325401374395 | erot = 10.3685500609724 | epot = -72.6285213451586 | etot = -54.4567172704423 +755000 ekin = 7.83074135615125 | erot = 10.228246958544 | epot = -72.5157055847655 | etot = -54.4567172700702 +756000 ekin = 7.82164306775544 | erot = 10.0059989462499 | epot = -72.2843592824949 | etot = -54.4567172684896 +757000 ekin = 7.7799505806884 | erot = 9.72007455916815 | epot = -71.9567424058705 | etot = -54.456717266014 +758000 ekin = 7.71576193730277 | erot = 9.39663554338545 | epot = -71.5691147437055 | etot = -54.4567172630173 +759000 ekin = 7.6433560104715 | erot = 9.06548554812045 | epot = -71.1655588186319 | etot = -54.45671726004 +760000 ekin = 7.57812578248301 | erot = 8.75574971039161 | epot = -70.7905927503089 | etot = -54.4567172574342 +761000 ekin = 7.5347738470087 | erot = 8.49179690722462 | epot = -70.4832880097082 | etot = -54.4567172554749 +762000 ekin = 7.52580486699214 | erot = 8.29027904918132 | epot = -70.2728011706086 | etot = -54.4567172544351 +763000 ekin = 7.56027219186238 | erot = 8.157884937744 | epot = -70.1748743837876 | etot = -54.4567172541812 +764000 ekin = 7.64375808862693 | erot = 8.0920934118109 | epot = -70.1925687554821 | etot = -54.4567172550442 +765000 ekin = 7.77732533264697 | erot = 8.08087591863862 | epot = -70.3149185075756 | etot = -54.45671725629 +766000 ekin = 7.95932937982089 | erot = 8.10617755734997 | epot = -70.5222241950778 | etot = -54.456717257907 +767000 ekin = 8.18579174502709 | erot = 8.14683277454142 | epot = -70.7893417792425 | etot = -54.456717259674 +768000 ekin = 8.45095313228628 | erot = 8.18150203238837 | epot = -71.0891724259741 | etot = -54.4567172612995 +769000 ekin = 8.74814097852324 | erot = 8.19192572077826 | epot = -71.3967839618408 | etot = -54.4567172625393 +770000 ekin = 9.06864484878833 | erot = 8.16518273783507 | epot = -71.690544850802 | etot = -54.4567172641786 +771000 ekin = 9.40152051233623 | erot = 8.09534580341989 | epot = -71.9535835800355 | etot = -54.4567172642793 +772000 ekin = 9.74055140010678 | erot = 7.98665030969471 | epot = -72.183918973657 | etot = -54.4567172638555 +773000 ekin = 10.0800699458604 | erot = 7.85110373963236 | epot = -72.3878909486045 | etot = -54.4567172631118 +774000 ekin = 10.4140305141568 | erot = 7.70610726769944 | epot = -72.576855044164 | etot = -54.4567172623078 +775000 ekin = 10.7352090238447 | erot = 7.57137133473538 | epot = -72.763297620266 | etot = -54.4567172616859 +776000 ekin = 11.0347273426194 | erot = 7.46577166842762 | epot = -72.9572162724493 | etot = -54.4567172614022 +777000 ekin = 11.3022272086606 | erot = 7.40478419490276 | epot = -73.1637286650549 | etot = -54.4567172614916 +778000 ekin = 11.526792332514 | erot = 7.39895687130388 | epot = -73.3824664656914 | etot = -54.4567172618736 +779000 ekin = 11.6984431849191 | erot = 7.4534644593814 | epot = -73.6086249067104 | etot = -54.4567172624099 +780000 ekin = 11.8098204310397 | erot = 7.56848658977413 | epot = -73.8350242837535 | etot = -54.4567172629397 +781000 ekin = 11.8576135100472 | erot = 7.74008064722733 | epot = -74.0544114206266 | etot = -54.4567172633521 +782000 ekin = 11.84335462244 | erot = 7.96106713733883 | epot = -74.2611390233815 | etot = -54.4567172636027 +783000 ekin = 11.7734660925532 | erot = 8.2217578563219 | epot = -74.4519412125745 | etot = -54.4567172636994 +784000 ekin = 11.6594880030989 | erot = 8.510684683383 | epot = -74.6268899498919 | etot = -54.4567172634101 +785000 ekin = 11.5166274257283 | erot = 8.81499326200193 | epot = -74.7883379510601 | etot = -54.4567172633298 +786000 ekin = 11.360989591068 | erot = 9.12075819552402 | epot = -74.9384650497693 | etot = -54.4567172631773 +787000 ekin = 11.2098737157826 | erot = 9.41411994883949 | epot = -75.0807109275669 | etot = -54.4567172629449 +788000 ekin = 11.0807838157264 | erot = 9.68217635161522 | epot = -75.2196774299904 | etot = -54.4567172626488 +789000 ekin = 10.9904701398967 | erot = 9.91392462850634 | epot = -75.3611120306953 | etot = -54.4567172622923 +790000 ekin = 10.9537524860448 | erot = 10.1009165691582 | epot = -75.5113863171902 | etot = -54.4567172619872 +791000 ekin = 10.9817979913689 | erot = 10.2372809089182 | epot = -75.6757961621807 | etot = -54.4567172618937 +792000 ekin = 11.0801481532633 | erot = 10.3193115157189 | epot = -75.8561769311678 | etot = -54.4567172621856 +793000 ekin = 11.2467542974172 | erot = 10.3447700002189 | epot = -76.0482415606158 | etot = -54.4567172629796 +794000 ekin = 11.4705768797841 | erot = 10.3123151888631 | epot = -76.2396093328664 | etot = -54.4567172642192 +795000 ekin = 11.7331024077072 | erot = 10.2218576029517 | epot = -76.4116772763255 | etot = -54.4567172656666 +796000 ekin = 12.010452379327 | erot = 10.0755577767683 | epot = -76.5427274230119 | etot = -54.4567172669166 +797000 ekin = 12.2774168644693 | erot = 9.87947565191715 | epot = -76.6136097839571 | etot = -54.4567172675707 +798000 ekin = 12.5118492347159 | erot = 9.64485933478221 | epot = -76.6134258369216 | etot = -54.4567172674235 +799000 ekin = 12.6978284048544 | erot = 9.38805929781137 | epot = -76.5426049692048 | etot = -54.456717266539 +800000 ekin = 12.8267336416874 | erot = 9.12873028581606 | epot = -76.4121811927006 | etot = -54.4567172651972 +801000 ekin = 12.8964017894382 | erot = 8.88689375956078 | epot = -76.2400128127474 | etot = -54.4567172637485 +802000 ekin = 12.9092334834897 | erot = 8.67992468173849 | epot = -76.0458754277123 | etot = -54.4567172624841 +803000 ekin = 12.8701763431678 | erot = 8.52035040790844 | epot = -75.8472440126504 | etot = -54.4567172615742 +804000 ekin = 12.7851658304065 | erot = 8.4150129817737 | epot = -75.6568960731781 | etot = -54.4567172609978 +805000 ekin = 12.6600414871828 | erot = 8.36523459714379 | epot = -75.4819933451723 | etot = -54.4567172608457 +806000 ekin = 12.5000407944914 | erot = 8.3665682915745 | epot = -75.3233263471979 | etot = -54.456717261132 +807000 ekin = 12.3098796732048 | erot = 8.40968834837655 | epot = -75.1762852832235 | etot = -54.4567172616422 +808000 ekin = 12.0938131957704 | erot = 8.48342142268738 | epot = -75.0339518808372 | etot = -54.4567172623793 +809000 ekin = 11.8557464184214 | erot = 8.57397165843714 | epot = -74.8864353400505 | etot = -54.4567172631919 +810000 ekin = 11.5994894992351 | erot = 8.66620690069611 | epot = -74.7224136639258 | etot = -54.4567172639946 +811000 ekin = 11.328949668636 | erot = 8.74571674828224 | epot = -74.5313836816209 | etot = -54.4567172647026 +812000 ekin = 11.0482743074415 | erot = 8.80005767532243 | epot = -74.3050492479917 | etot = -54.4567172652278 +813000 ekin = 10.7652338996024 | erot = 8.82039840378805 | epot = -74.0423495680921 | etot = -54.4567172647017 +814000 ekin = 10.4915993454138 | erot = 8.80333280505509 | epot = -73.751649416073 | etot = -54.4567172656042 +815000 ekin = 10.1506392603296 | erot = 8.72916604607101 | epot = -73.3365225755293 | etot = -54.4567172691287 +816000 ekin = 10.0078569448662 | erot = 8.6078590322417 | epot = -73.0724332558889 | etot = -54.456717278781 +817000 ekin = 9.94168629459043 | erot = 8.48386018506341 | epot = -72.8822637662551 | etot = -54.4567172866013 +818000 ekin = 9.8160254128801 | erot = 8.35562171933562 | epot = -72.6283644162528 | etot = -54.4567172840371 +819000 ekin = 9.7200144970214 | erot = 8.23727756031698 | epot = -72.414009339184 | etot = -54.4567172818457 +820000 ekin = 9.65393768638163 | erot = 8.15065357777833 | epot = -72.2613085437645 | etot = -54.4567172796045 +821000 ekin = 9.62991083870796 | erot = 8.11519232362434 | epot = -72.2018204400825 | etot = -54.4567172777502 +822000 ekin = 9.66070438852946 | erot = 8.14514958893694 | epot = -72.2625712542169 | etot = -54.4567172767505 +823000 ekin = 9.75366113133722 | erot = 8.24729238627225 | epot = -72.4576707944965 | etot = -54.456717276887 +824000 ekin = 9.90784075221045 | erot = 8.41983721973809 | epot = -72.7843952501275 | etot = -54.4567172781789 +825000 ekin = 10.1134132500765 | erot = 8.6528077235256 | epot = -73.222938254008 | etot = -54.4567172804058 +826000 ekin = 10.3532272232195 | erot = 8.92957217380895 | epot = -73.7395166802349 | etot = -54.4567172832064 +827000 ekin = 10.6056861232758 | erot = 9.2291218901548 | epot = -74.2915252996249 | etot = -54.4567172861942 +828000 ekin = 10.8478833100317 | erot = 9.52863932139692 | epot = -74.8332399204523 | etot = -54.4567172890238 +829000 ekin = 11.0582941053422 | erot = 9.80604986037188 | epot = -75.3210612571246 | etot = -54.4567172914105 +830000 ekin = 11.2188022337386 | erot = 10.0424425697406 | epot = -75.7179620966016 | etot = -54.4567172931224 +831000 ekin = 11.316113379123 | erot = 10.2243333144583 | epot = -75.9971639875571 | etot = -54.4567172939758 +832000 ekin = 11.3426219926655 | erot = 10.3456446448561 | epot = -76.144983931386 | etot = -54.4567172938643 +833000 ekin = 11.2966905572863 | erot = 10.4090470942505 | epot = -76.1624549443369 | etot = -54.4567172928 +834000 ekin = 11.182229358983 | erot = 10.4261077170688 | epot = -76.0650543670087 | etot = -54.4567172909569 +835000 ekin = 11.0075161183012 | erot = 10.4150475473378 | epot = -75.8792809542957 | etot = -54.4567172886567 +836000 ekin = 10.7833649095851 | erot = 10.3987463120899 | epot = -75.6388285079792 | etot = -54.4567172863042 +837000 ekin = 10.5209605456082 | erot = 10.4007504685186 | epot = -75.3784282984365 | etot = -54.4567172843097 +838000 ekin = 10.2299052199625 | erot = 10.4407488044951 | epot = -75.1273713074253 | etot = -54.4567172829676 +839000 ekin = 9.91700879954974 | erot = 10.5309577036188 | epot = -74.9046837856552 | etot = -54.4567172824866 +840000 ekin = 9.58612989126957 | erot = 10.6748490697451 | epot = -74.7176962436113 | etot = -54.4567172825966 +841000 ekin = 9.23902247606654 | erot = 10.8680222456528 | epot = -74.5637620048793 | etot = -54.45671728316 +842000 ekin = 8.87682183150687 | erot = 11.0993209653809 | epot = -74.4328600810575 | etot = -54.4567172841697 +843000 ekin = 8.50166697126372 | erot = 11.3515587654951 | epot = -74.3099430215634 | etot = -54.4567172848045 +844000 ekin = 8.11786122482937 | erot = 11.6086450389977 | epot = -74.1832235489656 | etot = -54.4567172851385 +845000 ekin = 7.73224665959471 | erot = 11.856919901106 | epot = -74.0458838457755 | etot = -54.4567172850748 +846000 ekin = 7.35386726308554 | erot = 12.0865858112961 | epot = -73.8971703589925 | etot = -54.4567172846108 +847000 ekin = 6.99310483301922 | erot = 12.2927531540975 | epot = -73.7425752709287 | etot = -54.4567172838119 +848000 ekin = 6.66064227407544 | erot = 12.4755849217792 | epot = -73.5929444786391 | etot = -54.4567172827845 +849000 ekin = 6.36657021968653 | erot = 12.6396628745633 | epot = -73.4629503758916 | etot = -54.4567172816418 +850000 ekin = 6.11978999363782 | erot = 12.7927789147892 | epot = -73.3692861889337 | etot = -54.4567172805067 +851000 ekin = 5.92769059320259 | erot = 12.9443936749531 | epot = -73.328801547648 | etot = -54.4567172794923 +852000 ekin = 5.79598233520181 | erot = 13.1040127665031 | epot = -73.3567123804033 | etot = -54.4567172786984 +853000 ekin = 5.72857612927171 | erot = 13.2797145891451 | epot = -73.4650079966327 | etot = -54.4567172782158 +854000 ekin = 5.72746426148597 | erot = 13.4770198626373 | epot = -73.6612014022069 | etot = -54.4567172780836 +855000 ekin = 5.79262212016434 | erot = 13.6982251276031 | epot = -73.9475645260803 | etot = -54.4567172783128 +856000 ekin = 5.92198051771585 | erot = 13.9422405100411 | epot = -74.3209383066336 | etot = -54.4567172788767 +857000 ekin = 6.11150866267658 | erot = 14.2048890108522 | epot = -74.7731149532471 | etot = -54.4567172797184 +858000 ekin = 6.35541287948108 | erot = 14.4795498831894 | epot = -75.2916800434334 | etot = -54.4567172807629 +859000 ekin = 6.64641352744846 | erot = 14.7579710750208 | epot = -75.8611018844076 | etot = -54.4567172819383 +860000 ekin = 6.97602906179018 | erot = 15.031049493862 | epot = -76.4637958388483 | etot = -54.4567172831961 +861000 ekin = 7.33478689144592 | erot = 15.2894014997161 | epot = -77.0809056756773 | etot = -54.4567172845152 +862000 ekin = 7.71230494061546 | erot = 15.5236284018704 | epot = -77.6926506283928 | etot = -54.4567172859069 +863000 ekin = 8.0972429154566 | erot = 15.7243060787924 | epot = -78.2782662816448 | etot = -54.4567172873958 +864000 ekin = 8.47719156700412 | erot = 15.8818501460864 | epot = -78.8157590020863 | etot = -54.4567172889958 +865000 ekin = 8.83862795339356 | erot = 15.9864762744088 | epot = -79.2818215184876 | etot = -54.4567172906853 +866000 ekin = 9.16709499257563 | erot = 16.0284566448477 | epot = -79.6522689298105 | etot = -54.4567172923871 +867000 ekin = 9.44775496531962 | erot = 15.9987710030364 | epot = -79.9032432623224 | etot = -54.4567172939664 +868000 ekin = 9.6664170744344 | erot = 15.8900978287038 | epot = -80.0132321983787 | etot = -54.4567172952405 +869000 ekin = 9.81104759054265 | erot = 15.697936812546 | epot = -79.9657016990976 | etot = -54.4567172960089 +870000 ekin = 9.87363911507839 | erot = 15.4215512162341 | epot = -79.7519076274087 | etot = -54.4567172960962 +871000 ekin = 9.85215986226453 | erot = 15.0644163888748 | epot = -79.3732935465326 | etot = -54.4567172953932 +872000 ekin = 9.7521666623902 | erot = 14.6339832230399 | epot = -78.8428671793229 | etot = -54.4567172938928 +873000 ekin = 9.58760337521736 | erot = 14.1407822457465 | epot = -78.1851029126663 | etot = -54.4567172917025 +874000 ekin = 9.38036224430972 | erot = 13.597111552683 | epot = -77.4341910860359 | etot = -54.4567172890432 +875000 ekin = 9.15836908048365 | erot = 13.0156613282078 | epot = -76.6307476949113 | etot = -54.4567172862198 +876000 ekin = 8.95224910374833 | erot = 12.4083870186539 | epot = -75.8173534059835 | etot = -54.4567172835813 +877000 ekin = 8.79100811653287 | erot = 11.7858100333708 | epot = -75.0335354313618 | etot = -54.4567172814581 +878000 ekin = 8.69754976341394 | erot = 11.1567995255962 | epot = -74.3110665690975 | etot = -54.4567172800874 +879000 ekin = 8.68509191534171 | erot = 10.5288226081013 | epot = -73.6706318029878 | etot = -54.4567172795448 +880000 ekin = 8.75545564714934 | erot = 9.90861257462188 | epot = -73.1207855014893 | etot = -54.4567172797181 +881000 ekin = 8.89970025386099 | erot = 9.30313444734775 | epot = -72.6595519815518 | etot = -54.4567172803431 +882000 ekin = 9.10082855523646 | erot = 8.72061110508849 | epot = -72.2781569414177 | etot = -54.4567172810928 +883000 ekin = 9.33764332479556 | erot = 8.1712754623967 | epot = -71.9656360688781 | etot = -54.4567172816858 +884000 ekin = 9.58861580334731 | erot = 7.66753088020623 | epot = -71.7128639655093 | etot = -54.4567172819558 +885000 ekin = 9.83488676080902 | erot = 7.22337392461422 | epot = -71.5149779672928 | etot = -54.4567172818695 +886000 ekin = 10.0620352551291 | erot = 6.85319082652144 | epot = -71.3719433631456 | etot = -54.4567172814951 +887000 ekin = 10.2607068157632 | erot = 6.57023940271384 | epot = -71.2876634994279 | etot = -54.4567172809509 +888000 ekin = 10.4264068596052 | erot = 6.38516766531579 | epot = -71.2682918052929 | etot = -54.4567172803719 +889000 ekin = 10.5587552560593 | erot = 6.30481332827294 | epot = -71.3202858642243 | etot = -54.456717279892 +890000 ekin = 10.6604009571512 | erot = 6.3313819173971 | epot = -71.4485001541792 | etot = -54.4567172796309 +891000 ekin = 10.7357341009366 | erot = 6.46201557974538 | epot = -71.6544669603718 | etot = -54.4567172796898 +892000 ekin = 10.7895437608077 | erot = 6.68876199670318 | epot = -71.9350230376444 | etot = -54.4567172801336 +893000 ekin = 10.8258166395542 | erot = 6.99898655746096 | epot = -72.2815204779803 | etot = -54.4567172809652 +894000 ekin = 10.8468969134803 | erot = 7.37628199601942 | epot = -72.6798961916184 | etot = -54.4567172821187 +895000 ekin = 10.8531861940975 | erot = 7.80188530606377 | epot = -73.1117887836164 | etot = -54.4567172834552 +896000 ekin = 10.8434432146178 | erot = 8.25651048988155 | epot = -73.5566709892849 | etot = -54.4567172847856 +897000 ekin = 10.8155751276989 | erot = 8.72237163402597 | epot = -73.9946640476367 | etot = -54.4567172859118 +898000 ekin = 10.7676627830279 | erot = 9.18505046673359 | epot = -74.4094305364376 | etot = -54.4567172866761 +899000 ekin = 10.6988999918464 | erot = 9.63481320600628 | epot = -74.7904304848565 | etot = -54.4567172870038 +900000 ekin = 10.6101778355024 | erot = 10.0670454033516 | epot = -75.1339405257768 | etot = -54.4567172869229 +901000 ekin = 10.5041792336263 | erot = 10.4816537280424 | epot = -75.4425502482243 | etot = -54.4567172865556 +902000 ekin = 10.3850069961677 | erot = 10.8815370479461 | epot = -75.723261330198 | etot = -54.4567172860842 +903000 ekin = 10.2574985062542 | erot = 11.2704782387657 | epot = -75.9846940307208 | etot = -54.4567172857008 +904000 ekin = 10.1264528578434 | erot = 11.6509689579676 | epot = -76.2341391013697 | etot = -54.4567172855587 +905000 ekin = 9.99600212718199 | erot = 12.0224964837307 | epot = -76.4752158966417 | etot = -54.456717285729 +906000 ekin = 9.86930089578128 | erot = 12.3806889296984 | epot = -76.706707111672 | etot = -54.4567172861924 +907000 ekin = 9.74860096930186 | erot = 12.717473329665 | epot = -76.9227915858112 | etot = -54.4567172868443 +908000 ekin = 9.63564731437693 | erot = 13.0221203323681 | epot = -77.1144849342879 | etot = -54.4567172875429 +909000 ekin = 9.53221635088924 | erot = 13.2828159173612 | epot = -77.2717495564014 | etot = -54.456717288151 +910000 ekin = 9.44056511136237 | erot = 13.4883008485944 | epot = -77.3855832485332 | etot = -54.4567172885764 +911000 ekin = 9.36359901015972 | erot = 13.6292002110449 | epot = -77.4495165099879 | etot = -54.4567172887832 +912000 ekin = 9.30468390683423 | erot = 13.6988898091476 | epot = -77.4602910047642 | etot = -54.4567172887824 +913000 ekin = 9.2671667518601 | erot = 13.6939842819807 | epot = -77.41786832244 | etot = -54.4567172885992 +914000 ekin = 9.25375894933545 | erot = 13.6146373108747 | epot = -77.3251135484712 | etot = -54.4567172882611 +915000 ekin = 9.2659424721694 | erot = 13.4647622141686 | epot = -77.1874219741281 | etot = -54.4567172877901 +916000 ekin = 9.3034996705056 | erot = 13.252095142795 | epot = -77.0123121005206 | etot = -54.45671728722 +917000 ekin = 9.36419714228145 | erot = 12.9878926207137 | epot = -76.8088070496062 | etot = -54.456717286611 +918000 ekin = 9.4436196362461 | erot = 12.6860933860155 | epot = -76.5864303083068 | etot = -54.4567172860452 +919000 ekin = 9.53516188539609 | erot = 12.3619660455384 | epot = -76.3538452165503 | etot = -54.4567172856158 +920000 ekin = 9.6302153355846 | erot = 12.0304853675905 | epot = -76.1174179885652 | etot = -54.4567172853901 +921000 ekin = 9.71859337757226 | erot = 11.7047977082043 | epot = -75.8801083711812 | etot = -54.4567172854046 +922000 ekin = 9.7892066721518 | erot = 11.3950992586233 | epot = -75.6410232164054 | etot = -54.4567172856303 +923000 ekin = 9.83094506629074 | erot = 11.1081050699644 | epot = -75.3957674222563 | etot = -54.4567172860011 +924000 ekin = 9.8336730468052 | erot = 10.8471196662819 | epot = -75.1375099995099 | etot = -54.4567172864229 +925000 ekin = 9.78921982201672 | erot = 10.6125977274286 | epot = -74.8585348362305 | etot = -54.4567172867852 +926000 ekin = 9.69224265484151 | erot = 10.4030278881647 | epot = -74.5519878299939 | etot = -54.4567172869877 +927000 ekin = 9.54086684318481 | erot = 10.2159706089149 | epot = -74.2135547390471 | etot = -54.4567172869474 +928000 ekin = 9.33704160544839 | erot = 10.049113171626 | epot = -73.8428720636795 | etot = -54.4567172866051 +929000 ekin = 9.08657260994688 | erot = 9.90122855058418 | epot = -73.4445184464668 | etot = -54.4567172859358 +930000 ekin = 8.79883716652832 | erot = 9.77291303142043 | epot = -73.0284674828996 | etot = -54.4567172849509 +931000 ekin = 8.48619808326945 | erot = 9.6669433018564 | epot = -72.6098586688443 | etot = -54.4567172837184 +932000 ekin = 8.16314309644076 | erot = 9.58807622106468 | epot = -72.2079365998691 | etot = -54.4567172823636 +933000 ekin = 7.84519354305061 | erot = 9.54217917979384 | epot = -71.8440900039073 | etot = -54.4567172810628 +934000 ekin = 7.54765679217323 | erot = 9.53474238375616 | epot = -71.5391164559538 | etot = -54.4567172800244 +935000 ekin = 7.284333071741 | erot = 9.56903045439682 | epot = -71.3100808055868 | etot = -54.456717279449 +936000 ekin = 7.06631285076321 | erot = 9.64428867327643 | epot = -71.1673188035272 | etot = -54.4567172794875 +937000 ekin = 6.9010072120583 | erot = 9.75446862336522 | epot = -71.1121931156352 | etot = -54.4567172802116 +938000 ekin = 6.791541293687 | erot = 9.88787401273449 | epot = -71.1361325880017 | etot = -54.4567172815803 +939000 ekin = 6.73661249445985 | erot = 10.0281331616284 | epot = -71.2214629394807 | etot = -54.4567172833925 +940000 ekin = 6.73087290002795 | erot = 10.1560913569087 | epot = -71.3436815424214 | etot = -54.4567172854848 +941000 ekin = 6.76583136819434 | erot = 10.252418493811 | epot = -71.4749671494792 | etot = -54.4567172874739 +942000 ekin = 6.83124487467581 | erot = 10.3013419690557 | epot = -71.5893041327359 | etot = -54.4567172890045 +943000 ekin = 6.91692812768483 | erot = 10.2938485498701 | epot = -71.6674939673204 | etot = -54.4567172897655 +944000 ekin = 7.01479645632583 | erot = 10.2298584620325 | epot = -71.701372207932 | etot = -54.4567172895736 +945000 ekin = 7.12068760757986 | erot = 10.1186471972992 | epot = -71.696052093349 | etot = -54.4567172884699 +946000 ekin = 7.23514614954191 | erot = 9.97707725562207 | epot = -71.6689406919542 | etot = -54.4567172867903 +947000 ekin = 7.36229609113421 | erot = 9.82579824686105 | epot = -71.644811623109 | etot = -54.4567172851137 +948000 ekin = 7.50666547843035 | erot = 9.68437595382033 | epot = -71.6477587163093 | etot = -54.4567172840586 +949000 ekin = 7.66924616191772 | erot = 9.56691299458701 | epot = -71.692876440489 | etot = -54.4567172839843 +950000 ekin = 7.84507329855829 | erot = 9.47964218457065 | epot = -71.7814327679451 | etot = -54.4567172848161 +951000 ekin = 8.02398780691496 | erot = 9.42110967875665 | epot = -71.9018147717852 | etot = -54.4567172861135 +952000 ekin = 8.19417684165141 | erot = 9.38438008346554 | epot = -72.0352742124693 | etot = -54.4567172873524 +953000 ekin = 8.34626778801213 | erot = 9.35991642812015 | epot = -72.1629015043317 | etot = -54.4567172881995 +954000 ekin = 8.47568923855396 | erot = 9.33789032824472 | epot = -72.270296855398 | etot = -54.4567172885994 +955000 ekin = 8.58250201858603 | erot = 9.30949114580661 | epot = -72.3487104530702 | etot = -54.4567172886776 +956000 ekin = 8.66948436711163 | erot = 9.26761872827085 | epot = -72.3938203840399 | etot = -54.4567172886574 +957000 ekin = 8.73983265750596 | erot = 9.20719774881724 | epot = -72.403747694787 | etot = -54.4567172884638 +958000 ekin = 8.79545874721684 | erot = 9.12647624462242 | epot = -72.3786522799993 | etot = -54.45671728816 +959000 ekin = 8.83619167917057 | erot = 9.02839052830606 | epot = -72.321299495177 | etot = -54.4567172877003 +960000 ekin = 8.8597516775373 | erot = 8.921066131001 | epot = -72.2375350955797 | etot = -54.4567172870414 +961000 ekin = 8.86221391088967 | erot = 8.81796977947868 | epot = -72.1369009765418 | etot = -54.4567172861734 +962000 ekin = 8.83870974709834 | erot = 8.73730143653572 | epot = -72.0327284687628 | etot = -54.4567172851288 +963000 ekin = 8.78419063762297 | erot = 8.70062153324984 | epot = -71.941529454855 | etot = -54.4567172839822 +964000 ekin = 8.69414320505532 | erot = 8.73080443183868 | epot = -71.8816649197466 | etot = -54.4567172828526 +965000 ekin = 8.56518846879808 | erot = 8.84947946882749 | epot = -71.8713852195034 | etot = -54.4567172818779 +966000 ekin = 8.39553184386797 | erot = 9.07419585611561 | epot = -71.9264449812041 | etot = -54.4567172812205 +967000 ekin = 8.18525791183118 | erot = 9.41563515997517 | epot = -72.0576103528196 | etot = -54.4567172810133 +968000 ekin = 7.93667478277496 | erot = 9.87520375458517 | epot = -72.2685958186602 | etot = -54.4567172813001 +969000 ekin = 7.65450207895293 | erot = 10.4432619151597 | epot = -72.554481276342 | etot = -54.4567172822294 +970000 ekin = 7.3444529420773 | erot = 11.099955291077 | epot = -72.9011255166994 | etot = -54.4567172835451 +971000 ekin = 7.01467245168829 | erot = 11.8168528075889 | epot = -73.2882425443265 | etot = -54.4567172850493 +972000 ekin = 6.67605450391219 | erot = 12.5598107323187 | epot = -73.6925825227156 | etot = -54.4567172864848 +973000 ekin = 6.34244769979576 | erot = 13.2923396271009 | epot = -74.0915046146129 | etot = -54.4567172877162 +974000 ekin = 6.03025176751086 | erot = 13.9789096322924 | epot = -74.4658786882448 | etot = -54.4567172884415 +975000 ekin = 5.75716039273076 | erot = 14.5899381418184 | epot = -74.8038158231949 | etot = -54.4567172886457 +976000 ekin = 5.54124167943899 | erot = 15.1033057453066 | epot = -75.1012647131604 | etot = -54.4567172884147 +977000 ekin = 5.39911082454268 | erot = 15.50491198647 | epot = -75.3607400989432 | etot = -54.4567172879305 +978000 ekin = 5.34386272251207 | erot = 15.7880067440631 | epot = -75.5885867539899 | etot = -54.4567172874147 +979000 ekin = 5.3831993070512 | erot = 15.9517029514082 | epot = -75.7916195455258 | etot = -54.4567172870663 +980000 ekin = 5.51814445211147 | erot = 15.9991910955376 | epot = -75.9740528346666 | etot = -54.4567172870175 +981000 ekin = 5.74260488051433 | erot = 15.9361251477774 | epot = -76.1354473155988 | etot = -54.4567172873071 +982000 ekin = 6.04385436985727 | erot = 15.7695224495589 | epot = -76.2700941072881 | etot = -54.4567172878719 +983000 ekin = 6.40384970652226 | erot = 15.5073539290396 | epot = -76.3679209241306 | etot = -54.4567172885687 +984000 ekin = 6.80116238511362 | erot = 15.1588118512124 | epot = -76.4166915255271 | etot = -54.4567172892011 +985000 ekin = 7.213233657274 | erot = 14.7350438439508 | epot = -76.4049947907932 | etot = -54.4567172895684 +986000 ekin = 7.61862562383731 | erot = 14.2499737923036 | epot = -76.3253167056553 | etot = -54.4567172895143 +987000 ekin = 7.99894925435838 | erot = 13.7207610181171 | epot = -76.1764275614454 | etot = -54.45671728897 +988000 ekin = 8.34021171329978 | erot = 13.1675370959009 | epot = -75.9644660971741 | etot = -54.4567172879735 +989000 ekin = 8.63344275565441 | erot = 12.6122920454569 | epot = -75.7024520877672 | etot = -54.456717286656 +990000 ekin = 8.87460950484452 | erot = 12.0770718401663 | epot = -75.4083986302158 | etot = -54.456717285205 +991000 ekin = 9.06396875500343 | erot = 11.581864705789 | epot = -75.102550744612 | etot = -54.4567172838197 +992000 ekin = 9.20509314118759 | erot = 11.1426150699705 | epot = -74.8044254938273 | etot = -54.4567172826692 +993000 ekin = 9.30382170788255 | erot = 10.7697167151334 | epot = -74.5302557048824 | etot = -54.4567172818665 +994000 ekin = 9.36733435636145 | erot = 10.467172113734 | epot = -74.2912237515574 | etot = -54.456717281462 +995000 ekin = 9.40346085609221 | erot = 10.232442639238 | epot = -74.0926207767815 | etot = -54.4567172814512 +996000 ekin = 9.42024172460242 | erot = 10.0569050470709 | epot = -73.9338640534591 | etot = -54.4567172817857 +997000 ekin = 9.42568515137797 | erot = 9.92679732902699 | epot = -73.8091997627901 | etot = -54.4567172823851 +998000 ekin = 9.42763194302568 | erot = 9.8245642652313 | epot = -73.7089134914019 | etot = -54.4567172831449 +999000 ekin = 9.43365149698941 | erot = 9.73053828894017 | epot = -73.6209070698904 | etot = -54.4567172839608 +1000000 ekin = 9.45092723111945 | erot = 9.62486149925983 | epot = -73.532506015067 | etot = -54.4567172846877 + 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 +Loop time of 9.76856 on 1 procs for 1000000 steps with 10 atoms + +Performance: 150.891 ns/day, 0.159 hours/ns, 102369.234 timesteps/s, 1.024 Matom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.5788 | 7.5788 | 7.5788 | 0.0 | 77.58 +Bond | 0.42182 | 0.42182 | 0.42182 | 0.0 | 4.32 +Neigh | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.13 +Comm | 0.24821 | 0.24821 | 0.24821 | 0.0 | 2.54 +Output | 0.10868 | 0.10868 | 0.10868 | 0.0 | 1.11 +Modify | 1.1076 | 1.1076 | 1.1076 | 0.0 | 11.34 +Other | | 0.291 | | | 2.98 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..b5766accaf --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587951 | etot = -54.456717007264 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414409 2.5690347 -71.238502 -0.031164646 39304000 +1000 ekin = 6.43820783118129 | erot = 17.3362198819252 | epot = -78.2311447221034 | etot = -54.4567170089969 +2000 ekin = 6.25962757371404 | erot = 17.7614951323062 | epot = -78.4778397161865 | etot = -54.4567170101663 +3000 ekin = 6.07700556573592 | erot = 18.0349356633584 | epot = -78.5686582395969 | etot = -54.4567170105026 +4000 ekin = 5.8974439552513 | erot = 18.144460931621 | epot = -78.498621896795 | etot = -54.4567170099227 +5000 ekin = 5.72921700410324 | erot = 18.0898077153687 | epot = -78.2757417280194 | etot = -54.4567170085474 +6000 ekin = 5.58103231328815 | erot = 17.8818838137361 | epot = -77.9196331337203 | etot = -54.456717006696 +7000 ekin = 5.4608390844338 | erot = 17.5394286863637 | epot = -77.4569847754239 | etot = -54.4567170046264 +8000 ekin = 5.37466806168172 | erot = 17.086045740889 | epot = -76.9174308051194 | etot = -54.4567170025487 +9000 ekin = 5.32596283558534 | erot = 16.5482758509796 | epot = -76.3309556871347 | etot = -54.4567170005697 +10000 ekin = 5.31555310057074 | erot = 15.9544038907651 | epot = -75.7266739899444 | etot = -54.4567169986085 +11000 ekin = 5.34212439127895 | erot = 15.3332511004199 | epot = -75.1320924886814 | etot = -54.4567169969825 +12000 ekin = 5.40287885250677 | erot = 14.7110726721716 | epot = -74.5706685202876 | etot = -54.4567169956093 +13000 ekin = 5.49412472240376 | erot = 14.1110805159141 | epot = -74.0619222328995 | etot = -54.4567169945816 +14000 ekin = 5.61167339672267 | erot = 13.5517285104403 | epot = -73.6201189011433 | etot = -54.4567169939804 +15000 ekin = 5.75106060199931 | erot = 13.0453082210512 | epot = -73.2530858167916 | etot = -54.4567169937411 +16000 ekin = 5.90768357006488 | erot = 12.598604457851 | epot = -72.9630050218527 | etot = -54.4567169939368 +17000 ekin = 6.07694775533413 | erot = 12.2121295946256 | epot = -72.7457943445781 | etot = -54.4567169946184 +18000 ekin = 6.25449001016684 | erot = 11.8809581167547 | epot = -72.592165121947 | etot = -54.4567169950255 +19000 ekin = 6.43645340088868 | erot = 11.5970728654628 | epot = -72.490243262259 | etot = -54.4567169959076 +20000 ekin = 6.6197622580152 | erot = 11.3493123188078 | epot = -72.425791573462 | etot = -54.4567169966391 +21000 ekin = 6.80232746725469 | erot = 11.1279704350903 | epot = -72.3870148994526 | etot = -54.4567169971076 +22000 ekin = 6.98311688717153 | erot = 10.9264751205884 | epot = -72.3663090050199 | etot = -54.45671699726 +23000 ekin = 7.1620507977588 | erot = 10.7423327849978 | epot = -72.3611005798631 | etot = -54.4567169971065 +24000 ekin = 7.33972059294154 | erot = 10.5772758543379 | epot = -72.3737134439929 | etot = -54.4567169967134 +25000 ekin = 7.51695157931217 | erot = 10.4365899375969 | epot = -72.4102585131396 | etot = -54.4567169962306 +26000 ekin = 7.69429229269138 | erot = 10.3277639309848 | epot = -72.4787732193801 | etot = -54.4567169957039 +27000 ekin = 7.87150951743594 | erot = 10.2597304033282 | epot = -72.5879569160679 | etot = -54.4567169953037 +28000 ekin = 8.04705135555603 | erot = 10.2410352171351 | epot = -72.7448035678557 | etot = -54.4567169951646 +29000 ekin = 8.21759746027584 | erot = 10.278204159473 | epot = -72.9525186151527 | etot = -54.4567169954039 +30000 ekin = 8.37774171244999 | erot = 10.3742403796597 | epot = -73.2086990882227 | etot = -54.456716996113 +31000 ekin = 8.51990909585288 | erot = 10.5273666264236 | epot = -73.5039927196028 | etot = -54.4567169973263 +32000 ekin = 8.6346526212693 | erot = 10.7302431095275 | epot = -73.8216127297865 | etot = -54.4567169989897 +33000 ekin = 8.71148334085684 | erot = 10.9699651918539 | epot = -74.1381655336438 | etot = -54.4567170009331 +34000 ekin = 8.7403039201086 | erot = 11.2291223208269 | epot = -74.4261432438071 | etot = -54.4567170028716 +35000 ekin = 8.71331622899725 | erot = 11.4879560434145 | epot = -74.6579892768899 | etot = -54.4567170044781 +36000 ekin = 8.62700549413936 | erot = 11.7272789104032 | epot = -74.811001409922 | etot = -54.4567170053794 +37000 ekin = 8.48360146993983 | erot = 11.9311520187439 | epot = -74.8714704944479 | etot = -54.4567170057642 +38000 ekin = 8.29145725510833 | erot = 12.0877651508225 | epot = -74.8359394109119 | etot = -54.456717004981 +39000 ekin = 8.06412808157037 | erot = 12.193949078282 | epot = -74.714794163255 | etot = -54.4567170034026 +40000 ekin = 7.81834916729639 | erot = 12.253681100569 | epot = -74.5287472695191 | etot = -54.4567170016537 +41000 ekin = 7.57153983107097 | erot = 12.2737166637658 | epot = -74.3019734948451 | etot = -54.4567170000083 +42000 ekin = 7.33952905244331 | erot = 12.2616299907499 | epot = -74.0578760417273 | etot = -54.4567169985341 +43000 ekin = 7.13479707854045 | erot = 12.2251663434269 | epot = -73.8166804194395 | etot = -54.4567169974721 +44000 ekin = 6.96549624172367 | erot = 12.1705863869627 | epot = -73.5927996255415 | etot = -54.4567169968552 +45000 ekin = 6.83524241842647 | erot = 12.102386584698 | epot = -73.3943459997481 | etot = -54.4567169966236 +46000 ekin = 6.74353977237846 | erot = 12.0237417555814 | epot = -73.2239985246156 | etot = -54.4567169966557 +47000 ekin = 6.68665226743031 | erot = 11.9373741846293 | epot = -73.0807434488664 | etot = -54.4567169968068 +48000 ekin = 6.65871295716602 | erot = 11.8463562055027 | epot = -72.9617861597099 | etot = -54.4567169970411 +49000 ekin = 6.65288229900598 | erot = 11.7538080029638 | epot = -72.863407299029 | etot = -54.4567169970592 +50000 ekin = 6.66236312881751 | erot = 11.6656641757329 | epot = -72.7847443014508 | etot = -54.4567169969004 +51000 ekin = 6.68111060961808 | erot = 11.589978825656 | epot = -72.7278064318538 | etot = -54.4567169965796 +52000 ekin = 6.70418024749921 | erot = 11.5360562910261 | epot = -72.6969535346928 | etot = -54.4567169961675 +53000 ekin = 6.72772366359068 | erot = 11.5134142818728 | epot = -72.6978549412363 | etot = -54.4567169957729 +54000 ekin = 6.74871337970537 | erot = 11.5307585185411 | epot = -72.7361888937389 | etot = -54.4567169954924 +55000 ekin = 6.76451852991725 | erot = 11.5943746539845 | epot = -72.8156101794049 | etot = -54.4567169955031 +56000 ekin = 6.77243985440136 | erot = 11.706371078097 | epot = -72.9355279283612 | etot = -54.4567169958628 +57000 ekin = 6.7693305358261 | erot = 11.8642156230101 | epot = -73.0902631554553 | etot = -54.4567169966191 +58000 ekin = 6.75138726809276 | erot = 12.0602974501195 | epot = -73.2684017159808 | etot = -54.4567169977685 +59000 ekin = 6.71417128127022 | erot = 12.2820751409018 | epot = -73.4529634214116 | etot = -54.4567169992396 +60000 ekin = 6.65290992288125 | erot = 12.5129009338972 | epot = -73.6225278576791 | etot = -54.4567170009007 +61000 ekin = 6.56310682197134 | erot = 12.7335144723076 | epot = -73.7533382968318 | etot = -54.4567170025529 +62000 ekin = 6.44146338255673 | erot = 12.9241509619383 | epot = -73.8223313484469 | etot = -54.4567170039518 +63000 ekin = 6.28705781387421 | erot = 13.0670338389562 | epot = -73.8108086578477 | etot = -54.4567170050173 +64000 ekin = 6.10266169757333 | erot = 13.1477809820682 | epot = -73.7071596847884 | etot = -54.4567170051469 +65000 ekin = 5.89591130160499 | erot = 13.1592635961174 | epot = -73.5118919021177 | etot = -54.4567170043953 +66000 ekin = 5.67987143865734 | erot = 13.1032095066886 | epot = -73.2397979480404 | etot = -54.4567170026945 +67000 ekin = 5.47246439370584 | erot = 12.9892907727295 | epot = -72.9184721669227 | etot = -54.4567170004874 +68000 ekin = 5.29471721365746 | erot = 12.8325811063867 | epot = -72.5840153180095 | etot = -54.4567169979654 +69000 ekin = 5.16838716298836 | erot = 12.6515610640457 | epot = -72.2766652226416 | etot = -54.4567169956076 +70000 ekin = 5.11230249491464 | erot = 12.4645586086546 | epot = -72.0335780974658 | etot = -54.4567169938966 +71000 ekin = 5.13863171720077 | erot = 12.2861676510944 | epot = -71.8815163616887 | etot = -54.4567169933935 +72000 ekin = 5.24921766817675 | erot = 12.1241146960797 | epot = -71.8300493582336 | etot = -54.4567169939772 +73000 ekin = 5.43495114762277 | erot = 11.9780651684523 | epot = -71.8697333116332 | etot = -54.4567169955581 +74000 ekin = 5.67787386257464 | erot = 11.8411579566072 | epot = -71.9757488169268 | etot = -54.456716997745 +75000 ekin = 5.95416182625064 | erot = 11.7025717830502 | epot = -72.1134506093456 | etot = -54.4567170000447 +76000 ekin = 6.2382481878041 | erot = 11.5508489468451 | epot = -72.2458141366457 | etot = -54.4567170019965 +77000 ekin = 6.50675110372077 | erot = 11.3769606434414 | epot = -72.3404287504472 | etot = -54.456717003285 +78000 ekin = 6.74136703150947 | erot = 11.1763239765936 | epot = -72.3744080118945 | etot = -54.4567170037914 +79000 ekin = 6.93031685726874 | erot = 10.9493830401333 | epot = -72.3364169009801 | etot = -54.456717003578 +80000 ekin = 7.06838579021211 | erot = 10.7008558180271 | epot = -72.2259586110722 | etot = -54.456717002833 +81000 ekin = 7.1559317498921 | erot = 10.4381486680524 | epot = -72.0507974197279 | etot = -54.4567170017834 +82000 ekin = 7.19737561193674 | erot = 10.1696078110443 | epot = -71.8237004236083 | etot = -54.4567170006273 +83000 ekin = 7.19963709941639 | erot = 9.90317661788295 | epot = -71.5595307167935 | etot = -54.4567169994941 +84000 ekin = 7.17081556670968 | erot = 9.64574605090018 | epot = -71.2732786160521 | etot = -54.4567169984422 +85000 ekin = 7.11922963823702 | erot = 9.40317461807806 | epot = -70.9791212537918 | etot = -54.4567169974768 +86000 ekin = 7.05279272914734 | erot = 9.18074070207699 | epot = -70.6902504278042 | etot = -54.4567169965799 +87000 ekin = 6.97863676438084 | erot = 8.98372361344404 | epot = -70.4190773735564 | etot = -54.4567169957315 +88000 ekin = 6.90289111255646 | erot = 8.81786450432879 | epot = -70.1774726118098 | etot = -54.4567169949245 +89000 ekin = 6.83054970527794 | erot = 8.68957087135301 | epot = -69.9768375708001 | etot = -54.4567169941691 +90000 ekin = 6.76539137201343 | erot = 8.6058379604908 | epot = -69.827946325993 | etot = -54.4567169934887 +91000 ekin = 6.70994198518164 | erot = 8.57393232142963 | epot = -69.7405912995254 | etot = -54.4567169929141 +92000 ekin = 6.66547828037082 | erot = 8.60091153027911 | epot = -69.7231068031299 | etot = -54.4567169924799 +93000 ekin = 6.63207907276839 | erot = 8.6930521826077 | epot = -69.7818482475959 | etot = -54.4567169922198 +94000 ekin = 6.60872467795687 | erot = 8.8552421329534 | epot = -69.9206838030737 | etot = -54.4567169921635 +95000 ekin = 6.59344191188633 | erot = 9.09002892498244 | epot = -70.1401878292959 | etot = -54.4567169924271 +96000 ekin = 6.58348503117488 | erot = 9.39676155295733 | epot = -70.4369635770063 | etot = -54.456716992874 +97000 ekin = 6.57555779040081 | erot = 9.77238659111564 | epot = -70.8046613751035 | etot = -54.456716993587 +98000 ekin = 6.56606406506432 | erot = 10.2104006447566 | epot = -71.2331817043844 | etot = -54.4567169945635 +99000 ekin = 6.55138371755681 | erot = 10.7005955684085 | epot = -71.7086962817511 | etot = -54.4567169957858 +100000 ekin = 6.52818215156233 | erot = 11.2291048041215 | epot = -72.2140039528885 | etot = -54.4567169972047 +101000 ekin = 6.49376016387362 | erot = 11.7788216139169 | epot = -72.7292987765295 | etot = -54.4567169987389 +102000 ekin = 6.44644131665531 | erot = 12.3302826834051 | epot = -73.233441000326 | etot = -54.4567170002657 +103000 ekin = 6.38597185526377 | erot = 12.8630533051894 | epot = -73.7057421620907 | etot = -54.4567170016375 +104000 ekin = 6.31387792328062 | erot = 13.3575416630679 | epot = -74.1281365890436 | etot = -54.456717002695 +105000 ekin = 6.23369870065272 | erot = 13.7969859266867 | epot = -74.4874016306547 | etot = -54.4567170033153 +106000 ekin = 6.15159087577044 | erot = 14.1683474790283 | epot = -74.7766553580954 | etot = -54.4567170032966 +107000 ekin = 6.07597686979351 | erot = 14.4651876627013 | epot = -74.9978815355799 | etot = -54.4567170030851 +108000 ekin = 6.01223234716891 | erot = 14.6879971316708 | epot = -75.1569464811456 | etot = -54.4567170023059 +109000 ekin = 5.9671660618815 | erot = 14.8435442892158 | epot = -75.2674273521902 | etot = -54.4567170010929 +110000 ekin = 5.94905536831868 | erot = 14.9434041692653 | epot = -75.3491765372256 | etot = -54.4567169996416 +111000 ekin = 5.96691720967342 | erot = 15.0017805706299 | epot = -75.4254147784705 | etot = -54.4567169981672 +112000 ekin = 6.02963996568477 | erot = 15.0332074410391 | epot = -75.5195644035797 | etot = -54.4567169968558 +113000 ekin = 6.14473557949392 | erot = 15.050627693563 | epot = -75.6520802691319 | etot = -54.456716996075 +114000 ekin = 6.31295582028862 | erot = 15.0641514071753 | epot = -75.833824223199 | etot = -54.4567169957351 +115000 ekin = 6.5317279860067 | erot = 15.0811124191464 | epot = -76.0695574009521 | etot = -54.456716995799 +116000 ekin = 6.79568089094029 | erot = 15.1059058197079 | epot = -76.3583037069103 | etot = -54.4567169962621 +117000 ekin = 7.09592407299215 | erot = 15.1399966271423 | epot = -76.6926376972559 | etot = -54.4567169971214 +118000 ekin = 7.42014276685719 | erot = 15.1819125959101 | epot = -77.058772361131 | etot = -54.4567169983637 +119000 ekin = 7.75294827199775 | erot = 15.2271422568032 | epot = -77.4368075287532 | etot = -54.4567169999523 +120000 ekin = 8.07659193886498 | erot = 15.268102841629 | epot = -77.8014117822893 | etot = -54.4567170017953 +121000 ekin = 8.37212580399509 | erot = 15.2944516166555 | epot = -78.1232944243858 | etot = -54.4567170037352 +122000 ekin = 8.62100116395953 | erot = 15.2939804912639 | epot = -78.3716986607707 | etot = -54.4567170055472 +123000 ekin = 8.80694171731981 | erot = 15.2541500009288 | epot = -78.517808725228 | etot = -54.4567170069794 +124000 ekin = 8.91776467099437 | erot = 15.164053588948 | epot = -78.5385352677523 | etot = -54.4567170078099 +125000 ekin = 8.94674800947867 | erot = 15.0163836749145 | epot = -78.4198486922972 | etot = -54.456717007904 +126000 ekin = 8.89353650630918 | erot = 14.8103820375844 | epot = -78.1606355512052 | etot = -54.4567170073116 +127000 ekin = 8.7629508625382 | erot = 14.5505189841118 | epot = -77.7701868527644 | etot = -54.4567170061144 +128000 ekin = 8.56410993715598 | erot = 14.2447035162395 | epot = -77.2655304577616 | etot = -54.4567170043662 +129000 ekin = 8.30998017116448 | erot = 13.9055852316459 | epot = -76.67228240508 | etot = -54.4567170022696 +130000 ekin = 8.01596533696713 | erot = 13.5489606027722 | epot = -76.0216429397722 | etot = -54.4567170000329 +131000 ekin = 7.69857959330859 | erot = 13.1919558696619 | epot = -75.347252460815 | etot = -54.4567169978444 +132000 ekin = 7.37430715048895 | erot = 12.851283884861 | epot = -74.6823080312056 | etot = -54.4567169958556 +133000 ekin = 7.05869350217223 | erot = 12.5417841519169 | epot = -74.057194648267 | etot = -54.4567169941778 +134000 ekin = 6.76568000840881 | erot = 12.2753517528745 | epot = -73.4977487541602 | etot = -54.4567169928769 +135000 ekin = 6.50716750003275 | erot = 12.0602618213903 | epot = -73.0241463134165 | etot = -54.4567169919934 +136000 ekin = 6.29276806011983 | erot = 11.9007845740752 | epot = -72.6502696257304 | etot = -54.4567169915353 +137000 ekin = 6.12969309854662 | erot = 11.7970866991193 | epot = -72.3834967891649 | etot = -54.456716991499 +138000 ekin = 6.02273320867693 | erot = 11.7455527096604 | epot = -72.2250029101856 | etot = -54.4567169918483 +139000 ekin = 5.97430093912947 | erot = 11.7390915567055 | epot = -72.170109488443 | etot = -54.456716992608 +140000 ekin = 5.98450304637417 | erot = 11.7662502093776 | epot = -72.2074702494665 | etot = -54.4567169937147 +141000 ekin = 6.05123669074375 | erot = 11.8124070325109 | epot = -72.3203607183682 | etot = -54.4567169951136 +142000 ekin = 6.17033803011782 | erot = 11.8605042646639 | epot = -72.4875592915082 | etot = -54.4567169967265 +143000 ekin = 6.33580648591441 | erot = 11.8920252829291 | epot = -72.6845487670624 | etot = -54.456716998219 +144000 ekin = 6.54012675510799 | erot = 11.8891823611252 | epot = -72.8860261161669 | etot = -54.4567169999337 +145000 ekin = 6.77470074055112 | erot = 11.8353291244163 | epot = -73.0667468664381 | etot = -54.4567170014707 +146000 ekin = 7.03037496397093 | erot = 11.7160243954377 | epot = -73.2031163621673 | etot = -54.4567170027587 +147000 ekin = 7.29665364400731 | erot = 11.5220998482973 | epot = -73.27547049583 | etot = -54.4567170035254 +148000 ekin = 7.56413207766569 | erot = 11.2503161699873 | epot = -73.2711652513975 | etot = -54.4567170037445 +149000 ekin = 7.82550108771552 | erot = 10.9039474189382 | epot = -73.1861655100572 | etot = -54.4567170034035 +150000 ekin = 8.07523421780362 | erot = 10.4929157971022 | epot = -73.0248670174482 | etot = -54.4567170025424 +151000 ekin = 8.3098163223035 | erot = 10.0329247877117 | epot = -72.7994581112916 | etot = -54.4567170012765 +152000 ekin = 8.52773011311644 | erot = 9.54384337568687 | epot = -72.5282904885589 | etot = -54.4567169997555 +153000 ekin = 8.72920635330158 | erot = 9.04773752673217 | epot = -72.2336608781799 | etot = -54.4567169981462 +154000 ekin = 8.91578242577698 | erot = 8.56683521279237 | epot = -71.9393346351768 | etot = -54.4567169966075 +155000 ekin = 9.08973687645563 | erot = 8.1216936934817 | epot = -71.6681475652126 | etot = -54.4567169952753 +156000 ekin = 9.25347765695021 | erot = 7.72974563989849 | epot = -71.4399402910998 | etot = -54.4567169942511 +157000 ekin = 9.40896984476819 | erot = 7.40429996451988 | epot = -71.2699868028811 | etot = -54.456716993593 +158000 ekin = 9.55725976320102 | erot = 7.15399036856533 | epot = -71.1679671251185 | etot = -54.4567169933522 +159000 ekin = 9.69799996758521 | erot = 6.98263031176904 | epot = -71.1373472728716 | etot = -54.4567169935173 +160000 ekin = 9.82927262106972 | erot = 6.88943240361959 | epot = -71.1754220187509 | etot = -54.4567169940616 +161000 ekin = 9.947526276393 | erot = 6.86953876421116 | epot = -71.2737820355287 | etot = -54.4567169949245 +162000 ekin = 10.0476688890869 | erot = 6.91484346812827 | epot = -71.4192293532371 | etot = -54.4567169960219 +163000 ekin = 10.123328928587 | erot = 7.01508857895077 | epot = -71.5951345047789 | etot = -54.4567169972412 +164000 ekin = 10.1672866918974 | erot = 7.15919485891775 | epot = -71.7831985492644 | etot = -54.4567169984493 +165000 ekin = 10.1720714801839 | erot = 7.33674388087005 | epot = -71.9655323605553 | etot = -54.4567169995013 +166000 ekin = 10.1307061587117 | erot = 7.53947176071147 | epot = -72.1268949196792 | etot = -54.4567170002561 +167000 ekin = 10.0375550044402 | erot = 7.76257261597399 | epot = -72.2568446210101 | etot = -54.4567170005959 +168000 ekin = 9.88919379239882 | erot = 8.00559837770909 | epot = -72.3515091705551 | etot = -54.4567170004472 +169000 ekin = 9.68518014710124 | erot = 8.27274634403603 | epot = -72.4146434909393 | etot = -54.456716999802 +170000 ekin = 9.42857099718412 | erot = 8.57239606367951 | epot = -72.4576840595929 | etot = -54.4567169987293 +171000 ekin = 9.12604219834231 | erot = 8.91588733602144 | epot = -72.4986465317343 | etot = -54.4567169973706 +172000 ekin = 8.78753113653312 | erot = 9.31569783313693 | epot = -72.5599459655886 | etot = -54.4567169959186 +173000 ekin = 8.43073965989606 | erot = 9.7841793241114 | epot = -72.6716359780365 | etot = -54.4567169940291 +174000 ekin = 8.08793433498408 | erot = 10.330499917481 | epot = -72.8751512464577 | etot = -54.4567169939927 +175000 ekin = 7.76668155628402 | erot = 10.9530367882605 | epot = -73.1764353387626 | etot = -54.4567169942181 +176000 ekin = 7.47150671335435 | erot = 11.6457657834648 | epot = -73.5739894915328 | etot = -54.4567169947137 +177000 ekin = 7.20629810214466 | erot = 12.3991540124657 | epot = -74.0621691100488 | etot = -54.4567169954385 +178000 ekin = 6.9741272880116 | erot = 13.2004427724153 | epot = -74.6312870569044 | etot = -54.4567169964775 +179000 ekin = 6.777261372753 | erot = 14.0344360010824 | epot = -75.2684143712779 | etot = -54.4567169974425 +180000 ekin = 6.61731488748121 | erot = 14.886465584398 | epot = -75.9604974702741 | etot = -54.4567169983949 +181000 ekin = 6.49550388719761 | erot = 15.740890928748 | epot = -76.6931118153624 | etot = -54.4567169994167 +182000 ekin = 6.4129639266329 | erot = 16.5825261501067 | epot = -77.4522070769592 | etot = -54.4567170002196 +183000 ekin = 6.37096768346922 | erot = 17.3990430380152 | epot = -78.2267277223741 | etot = -54.4567170008897 +184000 ekin = 6.37100453718988 | erot = 18.1796029220147 | epot = -79.007324460659 | etot = -54.4567170014544 +185000 ekin = 6.41457925655334 | erot = 18.9145289221487 | epot = -79.7858251806977 | etot = -54.4567170019957 +186000 ekin = 6.50258553919727 | erot = 19.5946185261417 | epot = -80.5539210679911 | etot = -54.4567170026522 +187000 ekin = 6.63421344627162 | erot = 20.2101022369816 | epot = -81.3010326868601 | etot = -54.4567170036069 +188000 ekin = 6.80554165522624 | erot = 20.7494117392046 | epot = -82.0116703994637 | etot = -54.4567170050328 +189000 ekin = 7.00820348124158 | erot = 21.198178393125 | epot = -82.6630988813723 | etot = -54.4567170070057 +190000 ekin = 7.2286852193232 | erot = 21.5391098111538 | epot = -83.2245120398958 | etot = -54.4567170094187 +191000 ekin = 7.4477192848755 | erot = 21.7494170056975 | epot = -83.6538533032756 | etot = -54.4567170127026 +192000 ekin = 7.64125751955868 | erot = 21.804820778351 | epot = -83.902795312323 | etot = -54.4567170144133 +193000 ekin = 7.78828740684676 | erot = 21.699167392686 | epot = -83.9441718146323 | etot = -54.4567170150995 +194000 ekin = 7.87257389701353 | erot = 21.4375246080157 | epot = -83.7668155195151 | etot = -54.4567170144859 +195000 ekin = 7.88499447656609 | erot = 21.0374826850363 | epot = -83.379194174065 | etot = -54.4567170124625 +196000 ekin = 7.82454827833309 | erot = 20.5296762951792 | epot = -82.8109415829978 | etot = -54.4567170094855 +197000 ekin = 7.69767598869487 | erot = 19.9506603805391 | epot = -82.1050533754226 | etot = -54.4567170061886 +198000 ekin = 7.51633971742089 | erot = 19.3369849795413 | epot = -81.3100416995845 | etot = -54.4567170026223 +199000 ekin = 7.29564326175657 | erot = 18.7231663844391 | epot = -80.475526646081 | etot = -54.4567169998853 +200000 ekin = 7.05165448325243 | erot = 18.1349004645742 | epot = -79.6432719456259 | etot = -54.4567169977993 +201000 ekin = 6.79980702715613 | erot = 17.5878866996096 | epot = -78.8444107231904 | etot = -54.4567169964247 +202000 ekin = 6.55389674542505 | erot = 17.0887428909435 | epot = -78.0993566320929 | etot = -54.4567169957244 +203000 ekin = 6.32553934601821 | erot = 16.635910212878 | epot = -77.4181665545157 | etot = -54.4567169956195 +204000 ekin = 6.12389931338586 | erot = 16.2210487374556 | epot = -76.8016650468549 | etot = -54.4567169960135 +205000 ekin = 5.95555747603993 | erot = 15.8306192384133 | epot = -76.2428937112566 | etot = -54.4567169968033 +206000 ekin = 5.82447629752423 | erot = 15.4475601715623 | epot = -75.7287534669561 | etot = -54.4567169978695 +207000 ekin = 5.73209725915215 | erot = 15.053105252153 | epot = -75.24191951037 | etot = -54.4567169990648 +208000 ekin = 5.67763110960464 | erot = 14.6288167787821 | epot = -74.7631648885979 | etot = -54.4567170002112 +209000 ekin = 5.65856116655253 | erot = 14.1588249337379 | epot = -74.274103101405 | etot = -54.4567170011145 +210000 ekin = 5.67128286639217 | erot = 13.6320871718289 | epot = -73.7600870398271 | etot = -54.456717001606 +211000 ekin = 5.71170580201778 | erot = 13.0442947184013 | epot = -73.2127175220048 | etot = -54.4567170015858 +212000 ekin = 5.77563179366534 | erot = 12.3989793850584 | epot = -72.631328179774 | etot = -54.4567170010502 +213000 ekin = 5.85883529486842 | erot = 11.7074993993216 | epot = -72.0230516942805 | etot = -54.4567170000905 +214000 ekin = 5.95694378807573 | erot = 10.9878661192751 | epot = -71.4015269062056 | etot = -54.4567169988548 +215000 ekin = 6.06530909503309 | erot = 10.2626621519509 | epot = -70.7846882444977 | etot = -54.4567169975137 +216000 ekin = 6.17900319439831 | erot = 9.55646209150858 | epot = -70.1921822821386 | etot = -54.4567169962318 +217000 ekin = 6.29293379836523 | erot = 8.89318379220252 | epot = -69.6428345857182 | etot = -54.4567169951505 +218000 ekin = 6.40198693071945 | erot = 8.29373644845956 | epot = -69.1524403735559 | etot = -54.4567169943768 +219000 ekin = 6.50112265239607 | erot = 7.77424405643308 | epot = -68.7320837028041 | etot = -54.456716993975 +220000 ekin = 6.5854259900538 | erot = 7.34501698346227 | epot = -68.387159967471 | etot = -54.4567169939549 +221000 ekin = 6.65016990044527 | erot = 7.01032033730988 | epot = -68.1172072320316 | etot = -54.4567169942764 +222000 ekin = 6.69094775781806 | erot = 6.76886488025023 | epot = -67.916529632925 | etot = -54.4567169948567 +223000 ekin = 6.70389570636201 | erot = 6.61485079073771 | epot = -67.7754634926876 | etot = -54.4567169955879 +224000 ekin = 6.68598136532681 | erot = 6.53933986021686 | epot = -67.6820382218994 | etot = -54.4567169963558 +225000 ekin = 6.63530548008065 | erot = 6.53171636120698 | epot = -67.6237388383031 | etot = -54.4567169970154 +226000 ekin = 6.55135057790585 | erot = 6.58128483353357 | epot = -67.5893524090299 | etot = -54.4567169975904 +227000 ekin = 6.43512370214175 | erot = 6.67791109034028 | epot = -67.5697517904632 | etot = -54.4567169979811 +228000 ekin = 6.2891897097421 | erot = 6.81247705117203 | epot = -67.5583837590954 | etot = -54.4567169981813 +229000 ekin = 6.11756588060394 | erot = 6.97743477794333 | epot = -67.5517176567565 | etot = -54.4567169982092 +230000 ekin = 5.92551276691658 | erot = 7.16674212049509 | epot = -67.5489718855092 | etot = -54.4567169980975 +231000 ekin = 5.71926565755888 | erot = 7.37564891103015 | epot = -67.5516315664655 | etot = -54.4567169978765 +232000 ekin = 5.50574389394642 | erot = 7.60035647333501 | epot = -67.5628173648775 | etot = -54.4567169975961 +233000 ekin = 5.29225977425841 | erot = 7.83770399532855 | epot = -67.586680766864 | etot = -54.456716997277 +234000 ekin = 5.08624392068214 | erot = 8.08503631201065 | epot = -67.6279972296341 | etot = -54.4567169969414 +235000 ekin = 4.89494104384804 | erot = 8.33999580226642 | epot = -67.6916538427518 | etot = -54.4567169966373 +236000 ekin = 4.72509234581121 | erot = 8.6002992433848 | epot = -67.782108585585 | etot = -54.456716996389 +237000 ekin = 4.58266021003873 | erot = 8.86357795327266 | epot = -67.9029551595412 | etot = -54.4567169962298 +238000 ekin = 4.47254260204247 | erot = 9.12720418840754 | epot = -68.0564637866322 | etot = -54.4567169961822 +239000 ekin = 4.39833350162575 | erot = 9.38820734227518 | epot = -68.2432578401578 | etot = -54.4567169962569 +240000 ekin = 4.36216127770996 | erot = 9.64334632220632 | epot = -68.462224596357 | etot = -54.4567169964407 +241000 ekin = 4.36462932001306 | erot = 9.88937569308421 | epot = -68.7107220098002 | etot = -54.4567169967029 +242000 ekin = 4.40486892553746 | erot = 10.1234451005874 | epot = -68.9850310231344 | etot = -54.4567169970095 +243000 ekin = 4.48069651384412 | erot = 10.3436703820956 | epot = -69.2810838932206 | etot = -54.4567169972809 +244000 ekin = 4.58885218173589 | erot = 10.5497495785184 | epot = -69.5953187577396 | etot = -54.4567169974854 +245000 ekin = 4.72528226906678 | erot = 10.7433460022161 | epot = -69.9253452688674 | etot = -54.4567169975846 +246000 ekin = 4.88542118270109 | erot = 10.9282390794581 | epot = -70.2703772597352 | etot = -54.456716997576 +247000 ekin = 5.06442778965819 | erot = 11.1101246208806 | epot = -70.6312694080245 | etot = -54.4567169974857 +248000 ekin = 5.25733886261718 | erot = 11.29603558528 | epot = -71.010091445268 | etot = -54.4567169973708 +249000 ekin = 5.45911617616127 | erot = 11.4934186026681 | epot = -71.4092517761424 | etot = -54.456716997313 +250000 ekin = 5.66458445083577 | erot = 11.7089626303623 | epot = -71.830264078606 | etot = -54.4567169974079 +251000 ekin = 5.86828470152281 | erot = 11.9473320827919 | epot = -72.272333782062 | etot = -54.4567169977473 +252000 ekin = 6.06430127912922 | erot = 12.2100106162568 | epot = -72.7310288937809 | etot = -54.4567169983949 +253000 ekin = 6.24616780492761 | erot = 12.494513748408 | epot = -73.1973985526896 | etot = -54.4567169993539 +254000 ekin = 6.40690922038896 | erot = 12.7941888151854 | epot = -73.6578150361466 | etot = -54.4567170005723 +255000 ekin = 6.5393836854708 | erot = 13.0989475895866 | epot = -74.09504827693 | etot = -54.4567170018726 +256000 ekin = 6.63705992686618 | erot = 13.3969420757797 | epot = -74.4907190057148 | etot = -54.4567170030689 +257000 ekin = 6.69484132858293 | erot = 13.6765522910225 | epot = -74.8281106235613 | etot = -54.4567170039558 +258000 ekin = 6.70989585739654 | erot = 13.9284862768558 | epot = -75.0950991386068 | etot = -54.4567170043544 +259000 ekin = 6.68225912100175 | erot = 14.1474604164245 | epot = -75.2864365416673 | etot = -54.456717004241 +260000 ekin = 6.61492696705933 | erot = 14.3327847112053 | epot = -75.4044286819652 | etot = -54.4567170037005 +261000 ekin = 6.51342916846536 | erot = 14.4875948089552 | epot = -75.4577409802919 | etot = -54.4567170028714 +262000 ekin = 6.38502298989557 | erot = 14.6177175279255 | epot = -75.4594575197531 | etot = -54.456717001932 +263000 ekin = 6.23773151258861 | erot = 14.730099973026 | epot = -75.4245484866763 | etot = -54.4567170010617 +264000 ekin = 6.07942833310793 | erot = 14.8312906384176 | epot = -75.3674359719046 | etot = -54.456717000379 +265000 ekin = 5.91711592011929 | erot = 14.9263499746167 | epot = -75.3001828947035 | etot = -54.4567169999675 +266000 ekin = 5.7564789891914 | erot = 15.018125069079 | epot = -75.2313210581377 | etot = -54.4567169998673 +267000 ekin = 5.60177946975274 | erot = 15.1067951880419 | epot = -75.1652916578647 | etot = -54.4567170000701 +268000 ekin = 5.45615379098727 | erot = 15.1897452349394 | epot = -75.1026160264288 | etot = -54.4567170005022 +269000 ekin = 5.32235014694693 | erot = 15.2617179030259 | epot = -75.0407850514157 | etot = -54.4567170014429 +270000 ekin = 5.20387607982337 | erot = 15.3135128498233 | epot = -74.9741059315122 | etot = -54.4567170018656 +271000 ekin = 5.10637822315298 | erot = 15.3372496535252 | epot = -74.9003448785808 | etot = -54.4567170019026 +272000 ekin = 5.0388518748126 | erot = 15.327624841932 | epot = -74.8231937182346 | etot = -54.45671700149 +273000 ekin = 5.01411589731478 | erot = 15.2821745715711 | epot = -74.753007469433 | etot = -54.4567170005471 +274000 ekin = 5.04786741773059 | erot = 15.2025250199031 | epot = -74.7071094369017 | etot = -54.456716999268 +275000 ekin = 5.15594350432443 | erot = 15.0944700838399 | epot = -74.7071305861059 | etot = -54.4567169979416 +276000 ekin = 5.35014893903254 | erot = 14.9659361282872 | epot = -74.7728020645917 | etot = -54.456716997272 +277000 ekin = 5.63387543033584 | erot = 14.8238652605444 | epot = -74.9144576883746 | etot = -54.4567169974944 +278000 ekin = 5.9992050625418 | erot = 14.6727240463587 | epot = -75.1286461075964 | etot = -54.4567169986959 +279000 ekin = 6.42692112008834 | erot = 14.5136996025157 | epot = -75.3973377231713 | etot = -54.4567170005673 +280000 ekin = 6.88964247825228 | erot = 14.3457897766202 | epot = -75.6921492574948 | etot = -54.4567170026223 +281000 ekin = 7.35680808435014 | erot = 14.1678692303747 | epot = -75.9813943196878 | etot = -54.4567170049629 +282000 ekin = 7.79894530205569 | erot = 13.97831316129 | epot = -76.233975469457 | etot = -54.4567170061112 +283000 ekin = 8.19329732426334 | erot = 13.7802856701195 | epot = -76.4303000007534 | etot = -54.4567170063705 +284000 ekin = 8.52584895841343 | erot = 13.5821656429456 | epot = -76.5647316071554 | etot = -54.4567170057964 +285000 ekin = 8.79110175655349 | erot = 13.3960594628958 | epot = -76.6438782240551 | etot = -54.4567170046058 +286000 ekin = 8.99062132696418 | erot = 13.236122516321 | epot = -76.6834608463903 | etot = -54.4567170031052 +287000 ekin = 9.13075096351883 | erot = 13.1164152547882 | epot = -76.703883219916 | etot = -54.456717001609 +288000 ekin = 9.22014020608195 | erot = 13.0487281533272 | epot = -76.7255853597968 | etot = -54.4567170003877 +289000 ekin = 9.26758159069438 | erot = 13.0407526423324 | epot = -76.7650512326496 | etot = -54.4567169996229 +290000 ekin = 9.2804545878987 | erot = 13.0948897576411 | epot = -76.8320613449326 | etot = -54.4567169993928 +291000 ekin = 9.26388652305205 | erot = 13.2078630291939 | epot = -76.9284665519251 | etot = -54.4567169996791 +292000 ekin = 9.22058026560491 | erot = 13.371134477086 | epot = -77.0484317430758 | etot = -54.4567170003849 +293000 ekin = 9.15114447321159 | erot = 13.5719438956133 | epot = -77.1798053701999 | etot = -54.456717001375 +294000 ekin = 9.05470928641344 | erot = 13.7944688657478 | epot = -77.3058951547474 | etot = -54.4567170025862 +295000 ekin = 8.92962793964952 | erot = 14.0209919623942 | epot = -77.4073369058163 | etot = -54.4567170037725 +296000 ekin = 8.77413837932213 | erot = 14.2337556111685 | epot = -77.4646109953927 | etot = -54.4567170049021 +297000 ekin = 8.58694141176616 | erot = 14.415611799112 | epot = -77.4592702167747 | etot = -54.4567170058966 +298000 ekin = 8.3677146408304 | erot = 14.5507736801909 | epot = -77.3752053276984 | etot = -54.4567170066771 +299000 ekin = 8.1175782838731 | erot = 14.6256180333538 | epot = -77.199913324391 | etot = -54.4567170071641 +300000 ekin = 7.83948860310923 | erot = 14.6295386097215 | epot = -76.9257442201147 | etot = -54.4567170072839 +301000 ekin = 7.53848779196876 | erot = 14.5557753435617 | epot = -76.5509801425209 | etot = -54.4567170069904 +302000 ekin = 7.22172227244953 | erot = 14.4020558262223 | epot = -76.0804951049517 | etot = -54.4567170062799 +303000 ekin = 6.89817001546493 | erot = 14.1708739456024 | epot = -75.5257609662668 | etot = -54.4567170051995 +304000 ekin = 6.5780826193155 | erot = 13.8692983758872 | epot = -74.9040979990421 | etot = -54.4567170038394 +305000 ekin = 6.2722234776866 | erot = 13.5083194093766 | epot = -74.237259889379 | etot = -54.4567170023159 +306000 ekin = 5.99103930573308 | erot = 13.1018578904741 | epot = -73.5496141969571 | etot = -54.4567170007499 +307000 ekin = 5.74391705620338 | erot = 12.6656285179015 | epot = -72.8662625733495 | etot = -54.4567169992446 +308000 ekin = 5.53864734382918 | erot = 12.2160468439072 | epot = -72.2114111856066 | etot = -54.4567169978702 +309000 ekin = 5.38115498326384 | erot = 11.7690964633624 | epot = -71.6069684433639 | etot = -54.4567169967377 +310000 ekin = 5.27549820636912 | erot = 11.3394194656006 | epot = -71.0716346677099 | etot = -54.4567169957402 +311000 ekin = 5.22401044243336 | erot = 10.9405074525337 | epot = -70.6212348899248 | etot = -54.4567169949577 +312000 ekin = 5.22752009860295 | erot = 10.5837867729379 | epot = -70.2680238659518 | etot = -54.4567169944109 +313000 ekin = 5.28556911025189 | erot = 10.2780287119632 | epot = -70.0203148163499 | etot = -54.4567169941348 +314000 ekin = 5.39655367391962 | erot = 10.0287341725174 | epot = -69.8820048406112 | etot = -54.4567169941742 +315000 ekin = 5.55776516265775 | erot = 9.83752336499865 | epot = -69.8520055222255 | etot = -54.4567169945691 +316000 ekin = 5.7653530457615 | erot = 9.70164580928948 | epot = -69.9237158503973 | etot = -54.4567169953463 +317000 ekin = 6.01426692501809 | erot = 9.61377206320262 | epot = -70.0847559847169 | etot = -54.4567169964962 +318000 ekin = 6.29825476429367 | erot = 9.56224828021495 | epot = -70.3172200424689 | etot = -54.4567169979603 +319000 ekin = 6.60999451535819 | erot = 9.53197557681878 | epot = -70.5986870917947 | etot = -54.4567169996177 +320000 ekin = 6.94141382335311 | erot = 9.50599899522209 | epot = -70.9041298198628 | etot = -54.4567170012876 +321000 ekin = 7.28420684013784 | erot = 9.46773994829997 | epot = -71.2086637911906 | etot = -54.4567170027528 +322000 ekin = 7.63049375597147 | erot = 9.40359379845071 | epot = -71.4908045582218 | etot = -54.4567170037996 +323000 ekin = 7.97350371440688 | erot = 9.30540350738197 | epot = -71.7356242260594 | etot = -54.4567170042706 +324000 ekin = 8.30812216472291 | erot = 9.17221603057476 | epot = -71.9370551994056 | etot = -54.4567170041079 +325000 ekin = 8.63115493818506 | erot = 9.01082149334007 | epot = -72.0986934348975 | etot = -54.4567170033723 +326000 ekin = 8.94122829509857 | erot = 8.83486894706814 | epot = -72.2328142444007 | etot = -54.456717002234 +327000 ekin = 9.2383416399717 | erot = 8.66273411451335 | epot = -72.3577927554137 | etot = -54.4567170009287 +328000 ekin = 9.52317541129448 | erot = 8.51461710979976 | epot = -72.494509520808 | etot = -54.4567169997138 +329000 ekin = 9.79629908031618 | erot = 8.40945765598148 | epot = -72.662473735117 | etot = -54.4567169988193 +330000 ekin = 10.0574197993405 | erot = 8.36217436293344 | epot = -72.8763111606947 | etot = -54.4567169984207 +331000 ekin = 10.3047815002149 | erot = 8.38155728442706 | epot = -73.1430557832698 | etot = -54.4567169986279 +332000 ekin = 10.5347934531765 | erot = 8.46897862473395 | epot = -73.4604890773827 | etot = -54.4567169994722 +333000 ekin = 10.7419525181563 | erot = 8.61799790191855 | epot = -73.8166674209773 | etot = -54.4567170009025 +334000 ekin = 10.9191228830018 | erot = 8.81492290908233 | epot = -74.1907627948531 | etot = -54.456717002769 +335000 ekin = 11.0582310034251 | erot = 9.04039212109867 | epot = -74.5553401293494 | etot = -54.4567170048256 +336000 ekin = 11.1513905495702 | erot = 9.27198870541487 | epot = -74.8800962617268 | etot = -54.4567170067418 +337000 ekin = 11.1923691999824 | erot = 9.48771814312567 | epot = -75.1368043512572 | etot = -54.4567170081491 +338000 ekin = 11.1781584914541 | erot = 9.66988639695432 | epot = -75.304761897128 | etot = -54.4567170087196 +339000 ekin = 11.110273163195 | erot = 9.80861367328994 | epot = -75.3756038447384 | etot = -54.4567170082535 +340000 ekin = 10.9953796290017 | erot = 9.90409604937616 | epot = -75.3561926851294 | etot = -54.4567170067515 +341000 ekin = 10.8449930881317 | erot = 9.96693425469623 | epot = -75.2686443472476 | etot = -54.4567170044196 +342000 ekin = 10.6742553473666 | erot = 10.0163686561537 | epot = -75.1473410051374 | etot = -54.4567170016172 +343000 ekin = 10.5000860602567 | erot = 10.0768729195859 | epot = -75.0336759786075 | etot = -54.4567169987649 +344000 ekin = 10.3391511438661 | erot = 10.1739718598885 | epot = -74.9698400000093 | etot = -54.4567169962547 +345000 ekin = 10.2060562002225 | erot = 10.3301918101523 | epot = -74.9929650047638 | etot = -54.4567169943891 +346000 ekin = 10.1120018691326 | erot = 10.5617784619961 | epot = -75.1304973244953 | etot = -54.4567169933667 +347000 ekin = 10.0639419677312 | erot = 10.8764329835278 | epot = -75.3970919445539 | etot = -54.4567169932949 +348000 ekin = 10.0641555602939 | erot = 11.2720257324416 | epot = -75.7928982869476 | etot = -54.4567169942121 +349000 ekin = 10.1101145523998 | erot = 11.7361477401378 | epot = -76.3029792886303 | etot = -54.4567169960927 +350000 ekin = 10.1945825218777 | erot = 12.2464414545011 | epot = -76.8977409752211 | etot = -54.4567169988423 +351000 ekin = 10.3059767731242 | erot = 12.7718298178647 | epot = -77.5345235932589 | etot = -54.45671700227 +352000 ekin = 10.4291136841137 | erot = 13.2749133139495 | epot = -78.1607440041122 | etot = -54.456717006049 +353000 ekin = 10.5464827220645 | erot = 13.715787024313 | epot = -78.7189867560902 | etot = -54.4567170097128 +354000 ekin = 10.640108173953 | erot = 14.0572291869667 | epot = -79.1540543736269 | etot = -54.4567170127073 +355000 ekin = 10.6938478547007 | erot = 14.2706326977504 | epot = -79.4211975669542 | etot = -54.456717014503 +356000 ekin = 10.6957117760324 | erot = 14.3414067966647 | epot = -79.4938355874482 | etot = -54.4567170147512 +357000 ekin = 10.6396104112823 | erot = 14.2722652226267 | epot = -79.3685926473108 | etot = -54.4567170134019 +358000 ekin = 10.5262520486607 | erot = 14.0832401802047 | epot = -79.066209238702 | etot = -54.4567170098366 +359000 ekin = 10.3670012344474 | erot = 13.8092169878407 | epot = -78.6329352288687 | etot = -54.4567170065806 +360000 ekin = 10.1730345911612 | erot = 13.4915235481061 | epot = -78.1212751423994 | etot = -54.456717003132 +361000 ekin = 9.95554687781411 | erot = 13.1714216600755 | epot = -77.5836855379466 | etot = -54.456717000057 +362000 ekin = 9.72626696401215 | erot = 12.8843171182361 | epot = -77.0673010799981 | etot = -54.4567169977498 +363000 ekin = 9.49594699774894 | erot = 12.6552376501816 | epot = -76.6079016443356 | etot = -54.456716996405 +364000 ekin = 9.27348051447418 | erot = 12.4966397003795 | epot = -76.2268372108837 | etot = -54.45671699603 +365000 ekin = 9.06556428137841 | erot = 12.4084359560849 | epot = -75.9307172339607 | etot = -54.4567169964974 +366000 ekin = 8.8767156877772 | erot = 12.3798183116203 | epot = -75.7132509969821 | etot = -54.4567169975845 +367000 ekin = 8.70950256435238 | erot = 12.3923063931854 | epot = -75.5585259565708 | etot = -54.456716999033 +368000 ekin = 8.56482533239843 | erot = 12.4233361953136 | epot = -75.4448785283136 | etot = -54.4567170006016 +369000 ekin = 8.44216266247639 | erot = 12.4496962572969 | epot = -75.3485759218763 | etot = -54.456717002103 +370000 ekin = 8.33975827581587 | erot = 12.4502709028933 | epot = -75.2467461821205 | etot = -54.4567170034114 +371000 ekin = 8.25479796578774 | erot = 12.407860932567 | epot = -75.1193759028043 | etot = -54.4567170044495 +372000 ekin = 8.1836687896073 | erot = 12.3101981041747 | epot = -74.950583898938 | etot = -54.4567170051561 +373000 ekin = 8.12237120099796 | erot = 12.150469466896 | epot = -74.7295576733628 | etot = -54.4567170054689 +374000 ekin = 8.06677539353194 | erot = 11.9273562293612 | epot = -74.4508486283192 | etot = -54.456717005426 +375000 ekin = 8.01350111913413 | erot = 11.645320521957 | epot = -74.1155386458676 | etot = -54.4567170047766 +376000 ekin = 7.96091572447976 | erot = 11.3149868234253 | epot = -73.7326195516215 | etot = -54.4567170037164 +377000 ekin = 7.90852881942141 | erot = 10.9517029979008 | epot = -73.3169488196991 | etot = -54.4567170023769 +378000 ekin = 7.85672904350658 | erot = 10.5738384909262 | epot = -72.887284535377 | etot = -54.4567170009443 +379000 ekin = 7.80630927767902 | erot = 10.2005458441653 | epot = -72.4635721214624 | etot = -54.4567169996181 +380000 ekin = 7.75800079078551 | erot = 9.8494529907635 | epot = -72.064170780094 | etot = -54.456716998545 +381000 ekin = 7.71644600862591 | erot = 9.53800624561232 | epot = -71.7111692500814 | etot = -54.4567169958432 +382000 ekin = 7.68441527892619 | erot = 9.27832089835142 | epot = -71.4194531731731 | etot = -54.4567169958955 +383000 ekin = 7.65787566183404 | erot = 9.07303517126605 | epot = -71.187627829087 | etot = -54.4567169959869 +384000 ekin = 7.63460910810198 | erot = 8.9224118898537 | epot = -71.0137379939037 | etot = -54.456716995948 +385000 ekin = 7.6149535164395 | erot = 8.82611541868757 | epot = -70.8977859308139 | etot = -54.4567169956869 +386000 ekin = 7.60189486281613 | erot = 8.78441843695066 | epot = -70.8430302949976 | etot = -54.4567169952308 +387000 ekin = 7.60041891103307 | erot = 8.79838942462568 | epot = -70.8555253303886 | etot = -54.4567169947299 +388000 ekin = 7.61622683362204 | erot = 8.86894752211043 | epot = -70.9418913501462 | etot = -54.4567169944138 +389000 ekin = 7.65411397461264 | erot = 8.99508106939575 | epot = -71.1059120385311 | etot = -54.4567169945227 +390000 ekin = 7.71640194413937 | erot = 9.17181221608584 | epot = -71.3449311554853 | etot = -54.4567169952601 +391000 ekin = 7.80179289421955 | erot = 9.38846927313634 | epot = -71.6469791640544 | etot = -54.4567169966985 +392000 ekin = 7.90489667240788 | erot = 9.62803617098498 | epot = -71.9896498421672 | etot = -54.4567169987743 +393000 ekin = 8.01656398898028 | erot = 9.86778742621853 | epot = -72.3410684164769 | etot = -54.4567170012781 +394000 ekin = 8.12500523168265 | erot = 10.0813107732248 | epot = -72.6630330087891 | etot = -54.4567170038816 +395000 ekin = 8.21751488333172 | erot = 10.2416672650812 | epot = -72.9158991546114 | etot = -54.4567170061985 +396000 ekin = 8.2824936976285 | erot = 10.3253499492592 | epot = -73.0645606546968 | etot = -54.456717007809 +397000 ekin = 8.3113926603245 | erot = 10.3159449128745 | epot = -73.0840545817383 | etot = -54.4567170085394 +398000 ekin = 8.30021982541439 | erot = 10.2060347710596 | epot = -72.9629716046272 | etot = -54.4567170081532 +399000 ekin = 8.25031816200703 | erot = 9.99940615794297 | epot = -72.7064413267589 | etot = -54.4567170068089 +400000 ekin = 8.16827445227634 | erot = 9.7097015502967 | epot = -72.3346930072091 | etot = -54.456717004636 +401000 ekin = 8.06453103741583 | erot = 9.35834706105757 | epot = -71.8795951005835 | etot = -54.4567170021101 +402000 ekin = 7.95192509945075 | erot = 8.97202468748702 | epot = -71.3806667861405 | etot = -54.4567169992027 +403000 ekin = 7.84555125758021 | erot = 8.57971802937037 | epot = -70.8819862833966 | etot = -54.456716996446 +404000 ekin = 7.76002341839152 | erot = 8.20898478878102 | epot = -70.425725201349 | etot = -54.4567169941765 +405000 ekin = 7.70732931836054 | erot = 7.8837751017023 | epot = -70.0478214124161 | etot = -54.4567169923533 +406000 ekin = 7.69678612080616 | erot = 7.62266799265398 | epot = -69.7761711045908 | etot = -54.4567169911307 +407000 ekin = 7.73513354697998 | erot = 7.43808993656357 | epot = -69.6299404740833 | etot = -54.4567169905398 +408000 ekin = 7.82571657241241 | erot = 7.33617130722911 | epot = -69.6186048702079 | etot = -54.4567169905664 +409000 ekin = 7.96844969704685 | erot = 7.31680539063558 | epot = -69.7419720788819 | etot = -54.4567169911994 +410000 ekin = 8.15983887506257 | erot = 7.37383443939548 | epot = -69.9903903068786 | etot = -54.4567169924205 +411000 ekin = 8.39302325865663 | erot = 7.4953976334526 | epot = -70.3451378862939 | etot = -54.4567169941847 +412000 ekin = 8.65789214073318 | erot = 7.66460030904681 | epot = -70.7792094461797 | etot = -54.4567169963997 +413000 ekin = 8.94143674964541 | erot = 7.86072523711374 | epot = -71.2588789856516 | etot = -54.4567169988925 +414000 ekin = 9.22856273978891 | erot = 8.06118997496246 | epot = -71.7464697161389 | etot = -54.4567170013875 +415000 ekin = 9.50353222598334 | erot = 8.24426927837509 | epot = -72.2045185078928 | etot = -54.4567170035344 +416000 ekin = 9.75196200032965 | erot = 8.39224874053139 | epot = -72.6009277458497 | etot = -54.4567170049887 +417000 ekin = 9.9629449386187 | erot = 8.49428522215829 | epot = -72.9139471663249 | etot = -54.4567170055479 +418000 ekin = 10.1306180934885 | erot = 8.54795226111053 | epot = -73.1352873597359 | etot = -54.4567170051369 +419000 ekin = 10.2546096453504 | erot = 8.55936156101561 | epot = -73.2706882103206 | etot = -54.4567170039546 +420000 ekin = 10.3392413847947 | erot = 8.54150946849157 | epot = -73.3374678555919 | etot = -54.4567170023057 +421000 ekin = 10.3918587231919 | erot = 8.51150598433048 | epot = -73.3600817080363 | etot = -54.4567170005139 +422000 ekin = 10.4208785143884 | erot = 8.4877866554269 | epot = -73.3653821686634 | etot = -54.4567169988481 +423000 ekin = 10.4340350336987 | erot = 8.48770021699104 | epot = -73.3784522482328 | etot = -54.456716997543 +424000 ekin = 10.4370437707939 | erot = 8.52571262940896 | epot = -73.4194733968421 | etot = -54.4567169966392 +425000 ekin = 10.4323779106235 | erot = 8.61252848638176 | epot = -73.5016237919849 | etot = -54.4567173949797 +426000 ekin = 10.1027691140753 | erot = 8.31084890989174 | epot = -72.8703349960224 | etot = -54.4567169720554 +427000 ekin = 10.5737761012621 | erot = 8.79661991597699 | epot = -73.8271134052882 | etot = -54.4567173880491 +428000 ekin = 10.6073086148619 | erot = 9.02815734228935 | epot = -74.0921832808639 | etot = -54.4567173237126 +429000 ekin = 10.5962992474437 | erot = 9.29502326253138 | epot = -74.3480398354772 | etot = -54.4567173255021 +430000 ekin = 10.5389640746118 | erot = 9.58950094091545 | epot = -74.5851823430212 | etot = -54.4567173274939 +431000 ekin = 10.4245600707616 | erot = 9.89254945457005 | epot = -74.7738268547387 | etot = -54.4567173294071 +432000 ekin = 10.2456183701228 | erot = 10.1831375483389 | epot = -74.8854732493764 | etot = -54.4567173309147 +433000 ekin = 10.0001839880906 | erot = 10.4408608802914 | epot = -74.8977622000884 | etot = -54.4567173317063 +434000 ekin = 9.69355282025833 | erot = 10.6487620299407 | epot = -74.7990321817699 | etot = -54.4567173315709 +435000 ekin = 9.33897175581629 | erot = 10.7957385369187 | epot = -74.5914276231967 | etot = -54.4567173304618 +436000 ekin = 8.95691803307971 | erot = 10.8779295163378 | epot = -74.2915648779456 | etot = -54.4567173285281 +437000 ekin = 8.5729208976939 | erot = 10.8987288383879 | epot = -73.9283670621617 | etot = -54.4567173260799 +438000 ekin = 8.21432291139599 | erot = 10.8675107992332 | epot = -73.5385510341301 | etot = -54.4567173235009 +439000 ekin = 7.90671191648676 | erot = 10.7975744645269 | epot = -73.1610037021589 | etot = -54.4567173211452 +440000 ekin = 7.67083057756313 | erot = 10.7040012563597 | epot = -72.8315491531736 | etot = -54.4567173192507 +441000 ekin = 7.52056261878233 | erot = 10.6019893788208 | epot = -72.5792693155245 | etot = -54.4567173179214 +442000 ekin = 7.46221677065886 | erot = 10.5058719364342 | epot = -72.4248060242353 | etot = -54.4567173171422 +443000 ekin = 7.49495713472296 | erot = 10.4286506059608 | epot = -72.3803250575281 | etot = -54.4567173168443 +444000 ekin = 7.61199665328085 | erot = 10.3816668192465 | epot = -72.4503807894806 | etot = -54.4567173169533 +445000 ekin = 7.80212113162776 | erot = 10.3740565458178 | epot = -72.6328949948733 | etot = -54.4567173174277 +446000 ekin = 8.05121208710603 | erot = 10.4118503345047 | epot = -72.9197797398594 | etot = -54.4567173182487 +447000 ekin = 8.34364339004613 | erot = 10.4968771153954 | epot = -73.2972378248874 | etot = -54.4567173194459 +448000 ekin = 8.66325116930049 | erot = 10.6256625167956 | epot = -73.7456310070778 | etot = -54.4567173209817 +449000 ekin = 8.99432108684567 | erot = 10.788980920788 | epot = -74.2400193304163 | etot = -54.4567173227827 +450000 ekin = 9.32245948922637 | erot = 10.9722541224535 | epot = -74.751430936395 | etot = -54.4567173247151 +451000 ekin = 9.63536145903598 | erot = 11.1568985326443 | epot = -75.2489773182791 | etot = -54.4567173265988 +452000 ekin = 9.92347885287827 | erot = 11.3224562063141 | epot = -75.7026523874227 | etot = -54.4567173282304 +453000 ekin = 10.1805354635802 | erot = 11.4491361056682 | epot = -76.0863888986905 | etot = -54.4567173294422 +454000 ekin = 10.4037376220647 | erot = 11.5201500068694 | epot = -76.3806049590722 | etot = -54.4567173301382 +455000 ekin = 10.5935799379614 | erot = 11.5233605384484 | epot = -76.5736578067262 | etot = -54.4567173303164 +456000 ekin = 10.7532157912704 | erot = 11.45198578839 | epot = -76.6619189097202 | etot = -54.4567173300598 +457000 ekin = 10.8874528211611 | erot = 11.3044013916393 | epot = -76.6485715423045 | etot = -54.456717329504 +458000 ekin = 11.0015356719994 | erot = 11.0833330749703 | epot = -76.5415860757781 | etot = -54.4567173288083 +459000 ekin = 11.0999386292695 | erot = 10.7947718565247 | epot = -76.351427813892 | etot = -54.4567173280978 +460000 ekin = 11.1853921968751 | erot = 10.4469386378716 | epot = -76.08904816222 | etot = -54.4567173274733 +461000 ekin = 11.2582527529419 | erot = 10.0494375630547 | epot = -75.7644076429679 | etot = -54.4567173269713 +462000 ekin = 11.3163535530636 | erot = 9.6127305658376 | epot = -75.3858014454931 | etot = -54.4567173265919 +463000 ekin = 11.3552901634181 | erot = 9.14782741079218 | epot = -74.9598349005202 | etot = -54.4567173263099 +464000 ekin = 11.3690501275197 | erot = 8.66606699695009 | epot = -74.4918344505388 | etot = -54.456717326069 +465000 ekin = 11.3509395537104 | erot = 8.17907283455601 | epot = -73.9867297140495 | etot = -54.4567173257831 +466000 ekin = 11.2946941726445 | erot = 7.69877194992159 | epot = -73.4501834479714 | etot = -54.4567173254054 +467000 ekin = 11.1954789031938 | erot = 7.23723472358706 | epot = -72.8894309516824 | etot = -54.4567173249016 +468000 ekin = 11.0507711892684 | erot = 6.80628316338651 | epot = -72.3137716769225 | etot = -54.4567173242676 +469000 ekin = 10.8610622879441 | erot = 6.41684853510692 | epot = -71.7346281465774 | etot = -54.4567173235264 +470000 ekin = 10.6303293037576 | erot = 6.07816222727485 | epot = -71.1652088537423 | etot = -54.4567173227098 +471000 ekin = 10.3662986164779 | erot = 5.7969515350622 | epot = -70.6199674733878 | etot = -54.4567173218477 +472000 ekin = 10.0804738216297 | erot = 5.57685091064185 | epot = -70.1140420532388 | etot = -54.4567173209673 +473000 ekin = 9.78780661768799 | erot = 5.41818349563855 | epot = -69.6627074334256 | etot = -54.456717320099 +474000 ekin = 9.50580460755706 | erot = 5.31815275509628 | epot = -69.2806746819618 | etot = -54.4567173193084 +475000 ekin = 9.25291327930302 | erot = 5.27138134031401 | epot = -68.9810119383048 | etot = -54.4567173186878 +476000 ekin = 9.04625597797891 | erot = 5.27069575629549 | epot = -68.7736690526116 | etot = -54.4567173183372 +477000 ekin = 8.89916818083511 | erot = 5.30806481992805 | epot = -68.6639503190903 | etot = -54.4567173183271 +478000 ekin = 8.81917608292222 | erot = 5.37558721490333 | epot = -68.651480616495 | etot = -54.4567173186694 +479000 ekin = 8.80688801078725 | erot = 5.46634570346839 | epot = -68.7299510335938 | etot = -54.4567173193382 +480000 ekin = 8.8559577273249 | erot = 5.57491529291688 | epot = -68.8875903404855 | etot = -54.4567173202437 +481000 ekin = 8.95427411301321 | erot = 5.69752640401541 | epot = -69.1085178383731 | etot = -54.4567173213445 +482000 ekin = 9.08519639592524 | erot = 5.83169305186526 | epot = -69.3736067703773 | etot = -54.4567173225868 +483000 ekin = 9.22914118620374 | erot = 5.97559221269923 | epot = -69.6614507228185 | etot = -54.4567173239156 +484000 ekin = 9.36528214546114 | erot = 6.12746790496011 | epot = -69.9494673756776 | etot = -54.4567173252563 +485000 ekin = 9.47329519940515 | erot = 6.28524325031333 | epot = -70.215255776229 | etot = -54.4567173265105 +486000 ekin = 9.53507247963369 | erot = 6.44644236439794 | epot = -70.4382321715999 | etot = -54.4567173275683 +487000 ekin = 9.53625700455088 | erot = 6.60839833384011 | epot = -70.6013726667204 | etot = -54.4567173283294 +488000 ekin = 9.46740386001613 | erot = 6.76861264891106 | epot = -70.6927338376571 | etot = -54.45671732873 +489000 ekin = 9.32459963449382 | erot = 6.92506407616929 | epot = -70.7063810394197 | etot = -54.4567173287566 +490000 ekin = 9.10947948780052 | erot = 7.07631880463668 | epot = -70.6425156208857 | etot = -54.4567173284485 +491000 ekin = 8.82889148608906 | erot = 7.22129660538092 | epot = -70.5069054189664 | etot = -54.4567173274964 +492000 ekin = 8.49628756221007 | erot = 7.35787986415986 | epot = -70.3108847533214 | etot = -54.4567173269515 +493000 ekin = 8.1248866002914 | erot = 7.48347573766511 | epot = -70.0650796642496 | etot = -54.4567173262931 +494000 ekin = 7.72897177736439 | erot = 7.59497930547508 | epot = -69.7806684084087 | etot = -54.4567173255692 +495000 ekin = 7.32471897791198 | erot = 7.68843463888807 | epot = -69.4698709364699 | etot = -54.4567173196699 +496000 ekin = 6.87941085033985 | erot = 7.73484184189949 | epot = -69.0709701954506 | etot = -54.4567175032113 +497000 ekin = 6.1073967841752 | erot = 7.42313588089099 | epot = -67.9872498480929 | etot = -54.4567171830267 +498000 ekin = 6.82192117262335 | erot = 7.452484020769 | epot = -68.7311226730924 | etot = -54.4567174797001 +499000 ekin = 6.94584861699919 | erot = 7.49830975478806 | epot = -68.9008757168235 | etot = -54.4567173450363 +500000 ekin = 6.96878886921288 | erot = 7.49013442210754 | epot = -68.9156406384887 | etot = -54.4567173471683 +501000 ekin = 7.01883264695104 | erot = 7.44447241972064 | epot = -68.9200224127215 | etot = -54.4567173460498 +502000 ekin = 7.10336336313328 | erot = 7.36823892373464 | epot = -68.928319631582 | etot = -54.456717344714 +503000 ekin = 7.22899289906535 | erot = 7.27372377746777 | epot = -68.9594340198038 | etot = -54.4567173432706 +504000 ekin = 7.40059940684358 | erot = 7.17755657732221 | epot = -69.0348733260352 | etot = -54.4567173418694 +505000 ekin = 7.62076916490399 | erot = 7.09828995866922 | epot = -69.1757764642455 | etot = -54.4567173406723 +506000 ekin = 7.88922231362901 | erot = 7.05443045705873 | epot = -69.4003701105086 | etot = -54.4567173398209 +507000 ekin = 8.20252308360173 | erot = 7.06244306985725 | epot = -69.7216834928758 | etot = -54.4567173394168 +508000 ekin = 8.55418648388798 | erot = 7.13501434822598 | epot = -70.1459181716168 | etot = -54.4567173395029 +509000 ekin = 8.93520489703516 | erot = 7.27978431320956 | epot = -70.6717065503075 | etot = -54.4567173400628 +510000 ekin = 9.33488714865156 | erot = 7.49865655844805 | epot = -71.2902610481376 | etot = -54.456717341038 +511000 ekin = 9.74177952548336 | erot = 7.78769810223546 | epot = -71.9861949700715 | etot = -54.4567173423527 +512000 ekin = 10.1443709695578 | erot = 8.1375553911762 | epot = -72.7386437046762 | etot = -54.4567173439422 +513000 ekin = 10.5313274213469 | erot = 8.53425799992997 | epot = -73.5223027670439 | etot = -54.456717345767 +514000 ekin = 10.8911959115567 | erot = 8.96029115460181 | epot = -74.3082044139501 | etot = -54.4567173477916 +515000 ekin = 11.2118380805486 | erot = 9.39590833078901 | epot = -75.0644637612815 | etot = -54.4567173499439 +516000 ekin = 11.480143336322 | erot = 9.8207630711781 | epot = -75.7576237595617 | etot = -54.4567173520616 +517000 ekin = 11.6825679425228 | erot = 10.2159470151048 | epot = -76.3552323115135 | etot = -54.4567173538859 +518000 ekin = 11.8066633107499 | erot = 10.5663069187178 | epot = -76.8296875845938 | etot = -54.4567173551261 +519000 ekin = 11.8431596193386 | erot = 10.8625837428977 | epot = -77.1624607177948 | etot = -54.4567173555585 +520000 ekin = 11.7878285859595 | erot = 11.1027186624904 | epot = -77.3472646035842 | etot = -54.4567173551343 +521000 ekin = 11.642256322058 | erot = 11.2918969270651 | epot = -77.3908706030792 | etot = -54.4567173539561 +522000 ekin = 11.4135745678739 | erot = 11.4412270159323 | epot = -77.3115189360688 | etot = -54.4567173522626 +523000 ekin = 11.1132889181913 | erot = 11.5654013626807 | epot = -77.1354076312241 | etot = -54.456717350352 +524000 ekin = 10.755617164738 | erot = 11.6798233409266 | epot = -76.8921578542007 | etot = -54.4567173485361 +525000 ekin = 10.3557495856328 | erot = 11.7976048718395 | epot = -76.6100718045692 | etot = -54.4567173470969 +526000 ekin = 9.92830200951311 | erot = 11.926776165877 | epot = -76.3117955216426 | etot = -54.4567173462526 +527000 ekin = 9.48617609162457 | erot = 12.0681058739613 | epot = -76.0109993117011 | etot = -54.4567173461153 +528000 ekin = 9.04001720128526 | erot = 12.2139837697204 | epot = -75.7107183176543 | etot = -54.4567173466486 +529000 ekin = 8.59838558980895 | erot = 12.3488494507838 | epot = -75.4039523882422 | etot = -54.4567173476494 +530000 ekin = 8.16860222528581 | erot = 12.451455933101 | epot = -75.0767755071562 | etot = -54.4567173487694 +531000 ekin = 7.75801650616995 | erot = 12.4988074604779 | epot = -74.7135413162469 | etot = -54.4567173495991 +532000 ekin = 7.37526556648521 | erot = 12.4710301212504 | epot = -74.3030130375118 | etot = -54.4567173497761 +533000 ekin = 7.03105781109593 | erot = 12.355970528871 | epot = -73.8437456890664 | etot = -54.4567173490995 +534000 ekin = 6.73815971496944 | erot = 12.1522682791584 | epot = -73.3471453417096 | etot = -54.4567173475817 +535000 ekin = 6.51053456918365 | erot = 11.8701146968395 | epot = -72.8373666114564 | etot = -54.4567173454333 +536000 ekin = 6.36183924353497 | erot = 11.5296683851411 | epot = -72.3482249716737 | etot = -54.4567173429977 +537000 ekin = 6.30361425976245 | erot = 11.1591555752809 | epot = -71.9194871756187 | etot = -54.4567173405753 +538000 ekin = 6.34347309062121 | erot = 10.7899247971681 | epot = -71.5901152265605 | etot = -54.4567173387712 +539000 ekin = 6.48353756609007 | erot = 10.4488647730074 | epot = -71.3891196768614 | etot = -54.456717337764 +540000 ekin = 6.71929044884176 | erot = 10.1573936013085 | epot = -71.3334013879135 | etot = -54.4567173377632 +541000 ekin = 7.03900384377945 | erot = 9.92878251410278 | epot = -71.4245036967398 | etot = -54.4567173388576 +542000 ekin = 7.42390727692028 | erot = 9.766581713257 | epot = -71.6472063311658 | etot = -54.4567173409885 +543000 ekin = 7.84922333881028 | erot = 9.6644315124603 | epot = -71.9703721952034 | etot = -54.4567173439328 +544000 ekin = 8.2860857685601 | erot = 9.60741387125263 | epot = -72.3502169871389 | etot = -54.4567173473261 +545000 ekin = 8.70416168565955 | erot = 9.57483819178386 | epot = -72.7357172281503 | etot = -54.4567173507069 +546000 ekin = 9.07464757514397 | erot = 9.54408103802403 | epot = -73.0754459667689 | etot = -54.4567173536009 +547000 ekin = 9.37316662913337 | erot = 9.49472293134589 | epot = -73.3246069161013 | etot = -54.4567173556221 +548000 ekin = 9.582086858095 | erot = 9.41206012905516 | epot = -73.4508643436985 | etot = -54.4567173565483 +549000 ekin = 9.69189882139144 | erot = 9.28920893813615 | epot = -73.4378251158813 | etot = -54.4567173563537 +550000 ekin = 9.70150390326778 | erot = 9.12788542696047 | epot = -73.2861066852756 | etot = -54.4567173550473 +551000 ekin = 9.61749941013993 | erot = 8.93692851356279 | epot = -73.0111452769067 | etot = -54.4567173532039 +552000 ekin = 9.45272119087526 | erot = 8.72887496113547 | epot = -72.638313502974 | etot = -54.4567173509632 +553000 ekin = 9.22440824207383 | erot = 8.5184174665468 | epot = -72.1995430572152 | etot = -54.4567173485946 +554000 ekin = 8.95232614946355 | erot = 8.3203167700183 | epot = -71.7293602657827 | etot = -54.4567173463009 +555000 ekin = 8.65710798385505 | erot = 8.1480165512927 | epot = -71.2618418793551 | etot = -54.4567173442074 +556000 ekin = 8.35889174136217 | erot = 8.01297313098835 | epot = -70.8285822147343 | etot = -54.4567173423838 +557000 ekin = 8.07627835316373 | erot = 7.92452278400383 | epot = -70.4575184780232 | etot = -54.4567173408556 +558000 ekin = 7.82557556424515 | erot = 7.89005526871232 | epot = -70.1723481725954 | etot = -54.4567173396379 +559000 ekin = 7.62022949922536 | erot = 7.91519977429377 | epot = -69.9921466122746 | etot = -54.4567173387554 +560000 ekin = 7.4703716719749 | erot = 8.00382469732972 | epot = -69.9309137075519 | etot = -54.4567173382473 +561000 ekin = 7.38244374305034 | erot = 8.15776606028061 | epot = -69.9969271414971 | etot = -54.4567173381662 +562000 ekin = 7.35891939626811 | erot = 8.37634747921777 | epot = -70.1919842140397 | etot = -54.4567173385538 +563000 ekin = 7.39821090242063 | erot = 8.6559101898171 | epot = -70.5108384316496 | etot = -54.4567173394119 +564000 ekin = 7.49490249873246 | erot = 8.9896739347677 | epot = -70.9412937741658 | etot = -54.4567173406656 +565000 ekin = 7.64044839042939 | erot = 9.36842791898228 | epot = -71.4655936514913 | etot = -54.4567173420797 +566000 ekin = 7.82436206843023 | erot = 9.7814600942301 | epot = -72.0625395063096 | etot = -54.4567173436493 +567000 ekin = 8.03570817671908 | erot = 10.2171991123419 | epot = -72.7096246341783 | etot = -54.4567173451174 +568000 ekin = 8.26450258147759 | erot = 10.6646881726758 | epot = -73.3859081005832 | etot = -54.4567173464298 +569000 ekin = 8.50263013239885 | erot = 11.113655831685 | epot = -74.073003311693 | etot = -54.4567173476091 +570000 ekin = 8.74345958959415 | erot = 11.5533265255611 | epot = -74.7535034643013 | etot = -54.456717349146 +571000 ekin = 8.98083952020989 | erot = 11.9715855040848 | epot = -75.4091423756117 | etot = -54.456717351317 +572000 ekin = 9.2082893113693 | erot = 12.3553438318372 | epot = -76.0203504955679 | etot = -54.4567173523613 +573000 ekin = 9.42090854110401 | erot = 12.6948199769537 | epot = -76.5724458709045 | etot = -54.4567173528468 +574000 ekin = 9.61857732717091 | erot = 12.9876096043916 | epot = -77.0629042836827 | etot = -54.4567173521202 +575000 ekin = 9.80559233524997 | erot = 13.2418166844266 | epot = -77.5041263701766 | etot = -54.4567173505001 +576000 ekin = 9.99035771754399 | erot = 13.4731869806347 | epot = -77.9202620466162 | etot = -54.4567173484375 +577000 ekin = 10.18356327221 | erot = 13.7002526866703 | epot = -78.3405333055655 | etot = -54.4567173466852 +578000 ekin = 10.39537510065 | erot = 13.9378911113595 | epot = -78.7899835575021 | etot = -54.4567173454925 +579000 ekin = 10.6324997791117 | erot = 14.1944325430615 | epot = -79.2836496674951 | etot = -54.456717345322 +580000 ekin = 10.8957969406474 | erot = 14.4694129346268 | epot = -79.8219272215725 | etot = -54.4567173462984 +581000 ekin = 11.1787341118591 | erot = 14.7532777796623 | epot = -80.3887292399432 | etot = -54.4567173484219 +582000 ekin = 11.4668332923165 | erot = 15.0284724124031 | epot = -80.9520230561213 | etot = -54.4567173514017 +583000 ekin = 11.7383428294213 | erot = 15.2728618931176 | epot = -81.4679220774225 | etot = -54.4567173548836 +584000 ekin = 11.9664778295178 | erot = 15.4633320550726 | epot = -81.8865272428793 | etot = -54.456717358289 +585000 ekin = 12.1233962794599 | erot = 15.5801019753244 | epot = -82.1602156157044 | etot = -54.4567173609202 +586000 ekin = 12.1854288034047 | erot = 15.6113292070022 | epot = -82.253475372555 | etot = -54.4567173621481 +587000 ekin = 12.1382875982282 | erot = 15.5565429926412 | epot = -82.1515479525114 | etot = -54.4567173616419 +588000 ekin = 11.980567263597 | erot = 15.4274086012163 | epot = -81.8646932243473 | etot = -54.4567173595339 +589000 ekin = 11.7241953475155 | erot = 15.2450549080607 | epot = -81.42596761198 | etot = -54.4567173564038 +590000 ekin = 11.3915332486529 | erot = 15.0345988268665 | epot = -80.8828494285826 | etot = -54.4567173530633 +591000 ekin = 11.0101533181373 | erot = 14.8188164822443 | epot = -80.2856871506142 | etot = -54.4567173502326 +592000 ekin = 10.6073077807716 | erot = 14.6133535707705 | epot = -79.6773786998103 | etot = -54.4567173482682 +593000 ekin = 10.20611413012 | erot = 14.4250491600538 | epot = -79.0878806372874 | etot = -54.4567173471136 +594000 ekin = 9.82433917827452 | erot = 14.2531987869176 | epot = -78.5342553116875 | etot = -54.4567173464954 +595000 ekin = 9.47512062813722 | erot = 14.0920125306389 | epot = -78.0238505049661 | etot = -54.45671734619 +596000 ekin = 9.16819158320015 | erot = 13.9323441617294 | epot = -77.5572530910782 | etot = -54.4567173461486 +597000 ekin = 8.91059203433178 | erot = 13.7621053819093 | epot = -77.1294147626611 | etot = -54.45671734642 +598000 ekin = 8.70677308285503 | erot = 13.5663641000429 | epot = -76.7298545298872 | etot = -54.4567173469893 +599000 ekin = 8.55852376885718 | erot = 13.3285545477924 | epot = -76.3437956643477 | etot = -54.4567173476981 +600000 ekin = 8.46506569152837 | erot = 13.0361676653189 | epot = -75.9579507047602 | etot = -54.4567173479129 +601000 ekin = 8.42303296005732 | erot = 12.6870523997539 | epot = -75.5668027086096 | etot = -54.4567173487984 +602000 ekin = 8.42685459634187 | erot = 12.2732861398249 | epot = -75.1568580852133 | etot = -54.4567173490466 +603000 ekin = 8.4695014305831 | erot = 11.7970571525042 | epot = -74.723275931772 | etot = -54.4567173486848 +604000 ekin = 8.54270518569668 | erot = 11.2713924782976 | epot = -74.2708150118676 | etot = -54.4567173478733 +605000 ekin = 8.63728733668962 | erot = 10.7173462217099 | epot = -73.8113509052181 | etot = -54.4567173468186 +606000 ekin = 8.74373801583669 | erot = 10.1602725630121 | epot = -73.3607279245415 | etot = -54.4567173456927 +607000 ekin = 8.85303389951875 | erot = 9.62621357886593 | epot = -72.9359648230231 | etot = -54.4567173446384 +608000 ekin = 8.95757126311852 | erot = 9.13896619782446 | epot = -72.5532548046386 | etot = -54.4567173436956 +609000 ekin = 9.05196680869766 | erot = 8.71829532640637 | epot = -72.2269794780634 | etot = -54.4567173429594 +610000 ekin = 9.13352888585026 | erot = 8.37856547526864 | epot = -71.9688117034343 | etot = -54.4567173423154 +611000 ekin = 9.20215106475175 | erot = 8.12901246857978 | epot = -71.7878808752659 | etot = -54.4567173419343 +612000 ekin = 9.25956583882272 | erot = 7.97314000869066 | epot = -71.68942318941 | etot = -54.4567173418966 +613000 ekin = 9.3081148722521 | erot = 7.90851279248914 | epot = -71.6733450070467 | etot = -54.4567173423054 +614000 ekin = 9.34927530415222 | erot = 7.92684519058937 | epot = -71.7328378379836 | etot = -54.456717343242 +615000 ekin = 9.38237013825649 | erot = 8.0143318290608 | epot = -71.8534193119474 | etot = -54.4567173446301 +616000 ekin = 9.40383195122376 | erot = 8.15304439798393 | epot = -72.0135936957706 | etot = -54.4567173465629 +617000 ekin = 9.4077387597377 | erot = 8.32048130514227 | epot = -72.1849374136078 | etot = -54.4567173487279 +618000 ekin = 9.38718282197665 | erot = 8.49205380137603 | epot = -72.3359539741535 | etot = -54.4567173508008 +619000 ekin = 9.33634137208541 | erot = 8.64410576157911 | epot = -72.4371644860788 | etot = -54.4567173524143 +620000 ekin = 9.25274239708756 | erot = 8.75706693533138 | epot = -72.4665266856622 | etot = -54.4567173532432 +621000 ekin = 9.13908734781248 | erot = 8.81838549165813 | epot = -72.4141901925553 | etot = -54.4567173530847 +622000 ekin = 9.00413159185615 | erot = 8.82453847239636 | epot = -72.2853874161675 | etot = -54.456717351915 +623000 ekin = 8.86237387262931 | erot = 8.78159044372925 | epot = -72.1006816657179 | etot = -54.4567173493594 +624000 ekin = 8.73233250270114 | erot = 8.70601363406663 | epot = -71.8950634838214 | etot = -54.4567173470537 +625000 ekin = 8.63352260270537 | erot = 8.61836006911987 | epot = -71.7086000163401 | etot = -54.4567173445148 +626000 ekin = 8.58515687058863 | erot = 8.54022417072272 | epot = -71.5820983834213 | etot = -54.4567173421099 +627000 ekin = 8.60386594898203 | erot = 8.49340879468718 | epot = -71.5539920838551 | etot = -54.4567173401859 +628000 ekin = 8.70125272962733 | erot = 8.49697729760153 | epot = -71.6549473663013 | etot = -54.4567173390724 +629000 ekin = 8.88211046284254 | erot = 8.56410343043823 | epot = -71.9029312321935 | etot = -54.4567173389128 +630000 ekin = 9.142461312833 | erot = 8.70144773181049 | epot = -72.3006263845185 | etot = -54.456717339875 +631000 ekin = 9.468374580938 | erot = 8.90764779898911 | epot = -72.8327397225276 | etot = -54.4567173426005 +632000 ekin = 9.83312177173734 | erot = 9.17246776668357 | epot = -73.4623068842449 | etot = -54.456717345824 +633000 ekin = 10.2047873751234 | erot = 9.47797241849862 | epot = -74.1394771430913 | etot = -54.4567173494693 +634000 ekin = 10.5489934613283 | erot = 9.80262636498115 | epot = -74.8083371792022 | etot = -54.4567173528927 +635000 ekin = 10.8335202630285 | erot = 10.1258655273367 | epot = -75.4161031458045 | etot = -54.4567173554393 +636000 ekin = 11.0335668276672 | erot = 10.4324958345106 | epot = -75.9227800187459 | etot = -54.4567173565681 +637000 ekin = 11.1356918483419 | erot = 10.7158485159515 | epot = -76.3082577206544 | etot = -54.456717356361 +638000 ekin = 11.1388069575836 | erot = 10.9775008619056 | epot = -76.5730251745032 | etot = -54.456717355014 +639000 ekin = 11.0524003327262 | erot = 11.2253769821853 | epot = -76.7344946679159 | etot = -54.4567173530044 +640000 ekin = 10.8928630382599 | erot = 11.4709640829734 | epot = -76.8205444720317 | etot = -54.4567173507984 +641000 ekin = 10.6795161167506 | erot = 11.7265694567167 | epot = -76.8628029221806 | etot = -54.4567173487133 +642000 ekin = 10.4316521519997 | erot = 12.0033863745313 | epot = -76.8917558734831 | etot = -54.4567173469521 +643000 ekin = 10.1667694779079 | erot = 12.3102216340097 | epot = -76.9337084574385 | etot = -54.4567173455209 +644000 ekin = 9.90007447735835 | erot = 12.6530565857597 | epot = -77.0098484077146 | etot = -54.4567173445965 +645000 ekin = 9.64408802623023 | erot = 13.0333521361229 | epot = -77.1341575065314 | etot = -54.4567173441782 +646000 ekin = 9.40846495821037 | erot = 13.446884270576 | epot = -77.3120665731115 | etot = -54.4567173443251 +647000 ekin = 9.20006047025728 | erot = 13.8841334486704 | epot = -77.5409112640638 | etot = -54.4567173451361 +648000 ekin = 9.02208271231024 | erot = 14.3287870732609 | epot = -77.8075871321958 | etot = -54.4567173466247 +649000 ekin = 8.87371560217377 | erot = 14.7582675570719 | epot = -78.0887005080209 | etot = -54.4567173487753 +650000 ekin = 8.74973394434129 | erot = 15.1446190956748 | epot = -78.3510703915045 | etot = -54.4567173514884 +651000 ekin = 8.64055354277824 | erot = 15.456197674687 | epot = -78.5534685720233 | etot = -54.4567173545581 +652000 ekin = 8.53295942946815 | erot = 15.6603023870487 | epot = -78.6499791741566 | etot = -54.4567173576397 +653000 ekin = 8.41177726194849 | erot = 15.7268429393637 | epot = -78.5953375615569 | etot = -54.4567173602447 +654000 ekin = 8.26255435899738 | erot = 15.6329185652919 | epot = -78.3521902861014 | etot = -54.4567173618121 +655000 ekin = 8.07486030838614 | erot = 15.3675533060751 | epot = -77.8991309762939 | etot = -54.4567173618327 +656000 ekin = 7.85584872990473 | erot = 14.9356063836805 | epot = -77.2481728999348 | etot = -54.4567177863496 +657000 ekin = 6.2670540018988 | erot = 14.5624207623774 | epot = -75.2861920812074 | etot = -54.4567173169312 +658000 ekin = 6.04203621440511 | erot = 14.8338374902085 | epot = -75.332591284386 | etot = -54.4567175797724 +659000 ekin = 6.38626397395935 | erot = 14.3789536735285 | epot = -75.221934911762 | etot = -54.4567172642741 +660000 ekin = 6.51825323395761 | erot = 13.6086452149817 | epot = -74.5836157134663 | etot = -54.456717264527 +661000 ekin = 6.6610961784344 | erot = 12.8240798503498 | epot = -73.9418932898507 | etot = -54.4567172610665 +662000 ekin = 6.81858404113844 | erot = 12.0684544027732 | epot = -73.3437557024229 | etot = -54.4567172585112 +663000 ekin = 6.99165023050995 | erot = 11.3761522151523 | epot = -72.824519702647 | etot = -54.4567172569848 +664000 ekin = 7.17719978229865 | erot = 10.770609793234 | epot = -72.4045268320221 | etot = -54.4567172564894 +665000 ekin = 7.36750072099867 | erot = 10.2650050778477 | epot = -72.08922305566 | etot = -54.4567172568136 +666000 ekin = 7.5509085313514 | erot = 9.86588701345707 | epot = -71.8735128030129 | etot = -54.4567172582044 +667000 ekin = 7.71548675044036 | erot = 9.56433968480603 | epot = -71.7365436952187 | etot = -54.4567172599723 +668000 ekin = 7.84942783247078 | erot = 9.34349379624979 | epot = -71.6496388907549 | etot = -54.4567172620343 +669000 ekin = 7.94275892173366 | erot = 9.18157787767355 | epot = -71.5810540633531 | etot = -54.4567172639459 +670000 ekin = 7.98895216682981 | erot = 9.05544419067568 | epot = -71.5011136229456 | etot = -54.4567172654401 +671000 ekin = 7.98617320848899 | erot = 8.94354459266666 | epot = -71.3864350674714 | etot = -54.4567172663158 +672000 ekin = 7.93791523097339 | erot = 8.82829898979078 | epot = -71.2229314872407 | etot = -54.4567172664766 +673000 ekin = 7.85355743596615 | erot = 8.6982430977836 | epot = -71.0085177991557 | etot = -54.456717265406 +674000 ekin = 7.74778223222283 | erot = 8.54905666588965 | epot = -70.7535561623678 | etot = -54.4567172642553 +675000 ekin = 7.63634833353771 | erot = 8.38135292474944 | epot = -70.4744185210863 | etot = -54.4567172627992 +676000 ekin = 7.53516291001198 | erot = 8.20022759713448 | epot = -70.1921077684553 | etot = -54.4567172613088 +677000 ekin = 7.45794951914645 | erot = 8.01347239991047 | epot = -69.9281391793211 | etot = -54.4567172602642 +678000 ekin = 7.41073692377504 | erot = 7.82731022274383 | epot = -69.6947644060845 | etot = -54.4567172595657 +679000 ekin = 7.3956939541761 | erot = 7.6480666128801 | epot = -69.5004778263083 | etot = -54.4567172592521 +680000 ekin = 7.4115184631352 | erot = 7.48353806506187 | epot = -69.3517737862543 | etot = -54.4567172580573 +681000 ekin = 7.45301960111475 | erot = 7.34389485533304 | epot = -69.2536317152404 | etot = -54.4567172587926 +682000 ekin = 7.5092276071674 | erot = 7.23034627473376 | epot = -69.1962911416763 | etot = -54.4567172597751 +683000 ekin = 7.56703179131234 | erot = 7.14137901608625 | epot = -69.1651280682368 | etot = -54.4567172608383 +684000 ekin = 7.6133784577155 | erot = 7.07402860505464 | epot = -69.1441243245358 | etot = -54.4567172617657 +685000 ekin = 7.6370692355068 | erot = 7.02480923675523 | epot = -69.1185957348129 | etot = -54.4567172625509 +686000 ekin = 7.63012070152936 | erot = 6.98974489721365 | epot = -69.0765828617828 | etot = -54.4567172630398 +687000 ekin = 7.58847196987618 | erot = 6.9645182618173 | epot = -69.0097074950062 | etot = -54.4567172633128 +688000 ekin = 7.51200727213185 | erot = 6.94458821703858 | epot = -68.9133127522802 | etot = -54.4567172631098 +689000 ekin = 7.40470220584746 | erot = 6.92788077433601 | epot = -68.7893002428668 | etot = -54.4567172626833 +690000 ekin = 7.2735114018564 | erot = 6.91313342460364 | epot = -68.6433620885619 | etot = -54.4567172621018 +691000 ekin = 7.1273993324396 | erot = 6.89961683270119 | epot = -68.4837334265735 | etot = -54.4567172614327 +692000 ekin = 6.97639340738409 | erot = 6.88713701597176 | epot = -68.3202476840878 | etot = -54.456717260732 +693000 ekin = 6.83172646956237 | erot = 6.87668966225714 | epot = -68.1651333908689 | etot = -54.4567172590494 +694000 ekin = 6.70636456506374 | erot = 6.87119415658171 | epot = -68.0342759801826 | etot = -54.4567172585371 +695000 ekin = 6.6079642505311 | erot = 6.87171260019125 | epot = -67.9363941088555 | etot = -54.4567172581332 +696000 ekin = 6.54180332237583 | erot = 6.87956193852472 | epot = -67.8780825187723 | etot = -54.4567172578718 +697000 ekin = 6.51072403245576 | erot = 6.89634898360005 | epot = -67.863790273859 | etot = -54.4567172578032 +698000 ekin = 6.51486325252216 | erot = 6.92352997719932 | epot = -67.8951104879818 | etot = -54.4567172582604 +699000 ekin = 6.55040388684346 | erot = 6.96167022069946 | epot = -67.9687913660279 | etot = -54.456717258485 +700000 ekin = 6.6121585282628 | erot = 7.01154258674288 | epot = -68.0804183739391 | etot = -54.4567172589334 +701000 ekin = 6.69364481782336 | erot = 7.07323470973425 | epot = -68.22359678703 | etot = -54.4567172594724 +702000 ekin = 6.78699610283142 | erot = 7.14577119400644 | epot = -68.3894845569424 | etot = -54.4567172601045 +703000 ekin = 6.88366969337153 | erot = 7.22749691999373 | epot = -68.567883874144 | etot = -54.4567172607787 +704000 ekin = 6.97518890726232 | erot = 7.31588802326638 | epot = -68.7477941919628 | etot = -54.4567172614341 +705000 ekin = 7.05384046082615 | erot = 7.40783149503349 | epot = -68.9183892178659 | etot = -54.4567172620063 +706000 ekin = 7.1132484519367 | erot = 7.5000940326921 | epot = -69.0700597470648 | etot = -54.4567172624361 +707000 ekin = 7.14876450804701 | erot = 7.58991849146167 | epot = -69.1954002621842 | etot = -54.4567172626755 +708000 ekin = 7.15764928629245 | erot = 7.67564119575173 | epot = -69.2900077447402 | etot = -54.456717262696 +709000 ekin = 7.13905930512345 | erot = 7.757204472591 | epot = -69.3529810402078 | etot = -54.4567172624933 +710000 ekin = 7.09387935442471 | erot = 7.83644881069707 | epot = -69.3870454272082 | etot = -54.4567172620864 +711000 ekin = 7.0244446759596 | erot = 7.91710241224915 | epot = -69.3982643497324 | etot = -54.4567172615236 +712000 ekin = 6.93418797429413 | erot = 8.0044413772892 | epot = -69.3953466124448 | etot = -54.4567172608615 +713000 ekin = 6.82724359613869 | erot = 8.10466156446648 | epot = -69.3886224208104 | etot = -54.4567172602053 +714000 ekin = 6.70804581030452 | erot = 8.22386653915046 | epot = -69.3886296090861 | etot = -54.4567172596311 +715000 ekin = 6.58096815991889 | erot = 8.36710453058969 | epot = -69.4047899497292 | etot = -54.4567172592206 +716000 ekin = 6.45005603944762 | erot = 8.53736910172616 | epot = -69.4441424002111 | etot = -54.4567172590373 +717000 ekin = 6.31889522685732 | erot = 8.73472575134746 | epot = -69.5103382373227 | etot = -54.4567172591179 +718000 ekin = 6.19064203156286 | erot = 8.95572089431508 | epot = -69.6030801853378 | etot = -54.4567172594598 +719000 ekin = 6.0682180271129 | erot = 9.1932035682174 | epot = -69.7181388553502 | etot = -54.4567172600199 +720000 ekin = 5.95464760383327 | erot = 9.43665584958345 | epot = -69.8480207141297 | etot = -54.456717260713 +721000 ekin = 5.85348609830537 | erot = 9.67307075503052 | epot = -69.9832741147543 | etot = -54.4567172614184 +722000 ekin = 5.76925126938791 | erot = 9.88829892325627 | epot = -70.1142674546659 | etot = -54.4567172620217 +723000 ekin = 5.70773585553192 | erot = 10.0686021330634 | epot = -70.2330552509752 | etot = -54.4567172623799 +724000 ekin = 5.67606450428522 | erot = 10.2025682810643 | epot = -70.3353500477706 | etot = -54.4567172624211 +725000 ekin = 5.68237542169558 | erot = 10.282593505772 | epot = -70.4216861895975 | etot = -54.4567172621299 +726000 ekin = 5.73506597281358 | erot = 10.305857569948 | epot = -70.4976408043275 | etot = -54.4567172615659 +727000 ekin = 5.84164351928237 | erot = 10.2746192681783 | epot = -70.5729800483047 | etot = -54.456717260844 +728000 ekin = 6.0073687533578 | erot = 10.1958472011005 | epot = -70.6599332145571 | etot = -54.4567172600989 +729000 ekin = 6.23388239567308 | erot = 10.0804050315184 | epot = -70.7710046866831 | etot = -54.4567172594917 +730000 ekin = 6.51810798560694 | erot = 9.94175964622273 | epot = -70.9165848909866 | etot = -54.4567172591569 +731000 ekin = 6.85163923572006 | erot = 9.79445434032714 | epot = -71.1028108352439 | etot = -54.4567172591967 +732000 ekin = 7.22074424892383 | erot = 9.65249486308226 | epot = -71.3299563716739 | etot = -54.4567172596678 +733000 ekin = 7.60696817055788 | erot = 9.5281042285174 | epot = -71.5917896595965 | etot = -54.4567172605213 +734000 ekin = 7.98843781663386 | erot = 9.43013551829001 | epot = -71.8752905967343 | etot = -54.4567172618105 +735000 ekin = 8.34173972940781 | erot = 9.36277858700205 | epot = -72.1612355797593 | etot = -54.4567172633495 +736000 ekin = 8.6440278758694 | erot = 9.32573536300172 | epot = -72.4264805038396 | etot = -54.4567172649685 +737000 ekin = 8.87535498676661 | erot = 9.31467922069703 | epot = -72.6467514739115 | etot = -54.4567172664478 +738000 ekin = 9.0209200187997 | erot = 9.32245328122186 | epot = -72.8000905675755 | etot = -54.456717267554 +739000 ekin = 9.0729502311621 | erot = 9.34080514543739 | epot = -72.8704726446821 | etot = -54.4567172680826 +740000 ekin = 9.03191801001054 | erot = 9.36236057638055 | epot = -72.8509958542847 | etot = -54.4567172678936 +741000 ekin = 8.90683448950978 | erot = 9.38246134467714 | epot = -72.7460131011363 | etot = -54.4567172669494 +742000 ekin = 8.7144873599651 | erot = 9.40037005969976 | epot = -72.5715746850596 | etot = -54.4567172653947 +743000 ekin = 8.47780203517238 | erot = 9.41934825450641 | epot = -72.3538675527427 | etot = -54.4567172630639 +744000 ekin = 8.22394413364553 | erot = 9.44738079429509 | epot = -72.1280421887658 | etot = -54.4567172608252 +745000 ekin = 7.97995720631533 | erot = 9.49389903750132 | epot = -71.9305735025832 | etot = -54.4567172587665 +746000 ekin = 7.76976645073265 | erot = 9.56761523723776 | epot = -71.7940989452355 | etot = -54.4567172572651 +747000 ekin = 7.61167419657528 | erot = 9.6742258343332 | epot = -71.7426172875988 | etot = -54.4567172566903 +748000 ekin = 7.51658612860559 | erot = 9.81263188349218 | epot = -71.7859352693208 | etot = -54.456717257223 +749000 ekin = 7.48573262346974 | erot = 9.97339077048108 | epot = -71.915840652861 | etot = -54.4567172589101 +750000 ekin = 7.51095577906381 | erot = 10.138730860191 | epot = -72.106403900703 | etot = -54.4567172614481 +751000 ekin = 7.57621289890869 | erot = 10.2849285861996 | epot = -72.3178587495214 | etot = -54.4567172644132 +752000 ekin = 7.66072006264762 | erot = 10.3863157071598 | epot = -72.5037530370257 | etot = -54.4567172672183 +753000 ekin = 7.74275043504004 | erot = 10.419629418506 | epot = -72.619097123056 | etot = -54.4567172695099 +754000 ekin = 7.80325401374989 | erot = 10.3685500609919 | epot = -72.6285213451875 | etot = -54.4567172704458 +755000 ekin = 7.83074135616447 | erot = 10.228246958563 | epot = -72.5157055848015 | etot = -54.4567172700741 +756000 ekin = 7.8216430677752 | erot = 10.0059989462675 | epot = -72.2843592825357 | etot = -54.456717268493 +757000 ekin = 7.77995058071358 | erot = 9.72007455918367 | epot = -71.9567424059144 | etot = -54.4567172660171 +758000 ekin = 7.71576193733231 | erot = 9.39663554339804 | epot = -71.569114743751 | etot = -54.4567172630207 +759000 ekin = 7.64335601050446 | erot = 9.06548554812967 | epot = -71.1655588186764 | etot = -54.4567172600423 +760000 ekin = 7.57812578251839 | erot = 8.75574971039739 | epot = -70.7905927503519 | etot = -54.4567172574361 +761000 ekin = 7.5347738470458 | erot = 8.49179690722728 | epot = -70.4832880097503 | etot = -54.4567172554773 +762000 ekin = 7.52580486703051 | erot = 8.29027904918141 | epot = -70.2728011706493 | etot = -54.4567172544374 +763000 ekin = 7.56027219190173 | erot = 8.15788493774223 | epot = -70.1748743838271 | etot = -54.4567172541832 +764000 ekin = 7.64375808866712 | erot = 8.09209341180804 | epot = -70.192568755521 | etot = -54.4567172550458 +765000 ekin = 7.77732533268789 | erot = 8.08087591863538 | epot = -70.3149185076153 | etot = -54.456717256292 +766000 ekin = 7.95932937986269 | erot = 8.10617755734732 | epot = -70.5222241951193 | etot = -54.4567172579093 +767000 ekin = 8.18579174507 | erot = 8.1468327745402 | epot = -70.7893417792868 | etot = -54.4567172596766 +768000 ekin = 8.45095313233048 | erot = 8.18150203238947 | epot = -71.0891724260222 | etot = -54.4567172613023 +769000 ekin = 8.74814097856872 | erot = 8.19192572078243 | epot = -71.3967839618926 | etot = -54.4567172625415 +770000 ekin = 9.06864484883337 | erot = 8.16518273784215 | epot = -71.6905448508566 | etot = -54.4567172641811 +771000 ekin = 9.40152051237963 | erot = 8.09534580342965 | epot = -71.9535835800912 | etot = -54.4567172642819 +772000 ekin = 9.74055140014758 | erot = 7.98665030970658 | epot = -72.1839189737122 | etot = -54.456717263858 +773000 ekin = 10.0800699458974 | erot = 7.85110373964542 | epot = -72.3878909486576 | etot = -54.4567172631147 +774000 ekin = 10.4140305141887 | erot = 7.70610726771234 | epot = -72.5768550442126 | etot = -54.4567172623115 +775000 ekin = 10.7352090238702 | erot = 7.57137133474641 | epot = -72.7632976203061 | etot = -54.4567172616894 +776000 ekin = 11.0347273426372 | erot = 7.46577166843489 | epot = -72.9572162724777 | etot = -54.4567172614056 +777000 ekin = 11.3022272086694 | erot = 7.40478419490446 | epot = -73.1637286650686 | etot = -54.4567172614947 +778000 ekin = 11.5267923325131 | erot = 7.39895687129842 | epot = -73.3824664656885 | etot = -54.456717261877 +779000 ekin = 11.6984431849081 | erot = 7.45346445936768 | epot = -73.6086249066891 | etot = -54.4567172624134 +780000 ekin = 11.8098204310185 | erot = 7.56848658975163 | epot = -73.8350242837125 | etot = -54.4567172629423 +781000 ekin = 11.8576135100164 | erot = 7.74008064719624 | epot = -74.0544114205676 | etot = -54.456717263355 +782000 ekin = 11.843354622401 | erot = 7.96106713730013 | epot = -74.261139023307 | etot = -54.4567172636059 +783000 ekin = 11.773466092508 | erot = 8.22175785627727 | epot = -74.4519412124876 | etot = -54.4567172637024 +784000 ekin = 11.6594880030509 | erot = 8.51068468333472 | epot = -74.6268899497988 | etot = -54.4567172634132 +785000 ekin = 11.5166274256803 | erot = 8.81499326195249 | epot = -74.7883379509651 | etot = -54.4567172633323 +786000 ekin = 11.3609895910229 | erot = 9.12075819547596 | epot = -74.9384650496785 | etot = -54.4567172631797 +787000 ekin = 11.2098737157431 | erot = 9.4141199487952 | epot = -75.0807109274858 | etot = -54.4567172629475 +788000 ekin = 11.080783815695 | erot = 9.68217635157661 | epot = -75.2196774299222 | etot = -54.4567172626505 +789000 ekin = 10.9904701398751 | erot = 9.91392462847478 | epot = -75.3611120306443 | etot = -54.4567172622944 +790000 ekin = 10.9537524860344 | erot = 10.1009165691342 | epot = -75.5113863171584 | etot = -54.4567172619898 +791000 ekin = 10.9817979913698 | erot = 10.2372809089016 | epot = -75.6757961621672 | etot = -54.4567172618958 +792000 ekin = 11.0801481532749 | erot = 10.3193115157086 | epot = -75.8561769311707 | etot = -54.4567172621873 +793000 ekin = 11.2467542974375 | erot = 10.344770000213 | epot = -76.0482415606321 | etot = -54.4567172629816 +794000 ekin = 11.4705768798105 | erot = 10.312315188859 | epot = -76.2396093328906 | etot = -54.4567172642211 +795000 ekin = 11.733102407737 | erot = 10.2218576029472 | epot = -76.4116772763532 | etot = -54.456717265669 +796000 ekin = 12.0104523793572 | erot = 10.0755577767611 | epot = -76.5427274230367 | etot = -54.4567172669184 +797000 ekin = 12.2774168644973 | erot = 9.87947565190563 | epot = -76.6136097839764 | etot = -54.4567172675735 +798000 ekin = 12.51184923474 | erot = 9.64485933476574 | epot = -76.6134258369316 | etot = -54.4567172674259 +799000 ekin = 12.6978284048735 | erot = 9.38805929779039 | epot = -76.542604969205 | etot = -54.4567172665411 +800000 ekin = 12.8267336417013 | erot = 9.12873028579183 | epot = -76.4121811926931 | etot = -54.4567172652 +801000 ekin = 12.8964017894472 | erot = 8.88689375953526 | epot = -76.2400128127339 | etot = -54.4567172637514 +802000 ekin = 12.9092334834948 | erot = 8.67992468171397 | epot = -76.0458754276961 | etot = -54.4567172624874 +803000 ekin = 12.8701763431697 | erot = 8.52035040788718 | epot = -75.8472440126345 | etot = -54.4567172615776 +804000 ekin = 12.7851658304062 | erot = 8.41501298175795 | epot = -75.6568960731657 | etot = -54.4567172610016 +805000 ekin = 12.660041487181 | erot = 8.36523459713533 | epot = -75.4819933451657 | etot = -54.4567172608494 +806000 ekin = 12.5000407944888 | erot = 8.36656829157481 | epot = -75.3233263471994 | etot = -54.4567172611358 +807000 ekin = 12.3098796732018 | erot = 8.40968834838668 | epot = -75.1762852832351 | etot = -54.4567172616467 +808000 ekin = 12.0938131957673 | erot = 8.48342142270803 | epot = -75.0339518808583 | etot = -54.456717262383 +809000 ekin = 11.855746418418 | erot = 8.57397165846824 | epot = -74.8864353400818 | etot = -54.4567172631955 +810000 ekin = 11.5994894992308 | erot = 8.66620690073695 | epot = -74.7224136639664 | etot = -54.4567172639987 +811000 ekin = 11.3289496686299 | erot = 8.74571674833127 | epot = -74.5313836816674 | etot = -54.4567172647062 +812000 ekin = 11.0482743074323 | erot = 8.80005767537732 | epot = -74.3050492480417 | etot = -54.4567172652321 +813000 ekin = 10.7652338995879 | erot = 8.82039840384585 | epot = -74.0423495681397 | etot = -54.4567172647059 +814000 ekin = 10.491599345393 | erot = 8.80333280511247 | epot = -73.7516494161139 | etot = -54.4567172656085 +815000 ekin = 10.1506392602966 | erot = 8.72916604612333 | epot = -73.3365225755524 | etot = -54.4567172691325 +816000 ekin = 10.0078569448266 | erot = 8.6078590322844 | epot = -73.072433255896 | etot = -54.456717278785 +817000 ekin = 9.94168629455641 | erot = 8.48386018509532 | epot = -72.8822637662572 | etot = -54.4567172866055 +818000 ekin = 9.81602541284464 | erot = 8.35562171935582 | epot = -72.6283644162418 | etot = -54.4567172840414 +819000 ekin = 9.72001449698606 | erot = 8.23727756032506 | epot = -72.4140093391615 | etot = -54.4567172818503 +820000 ekin = 9.65393768634831 | erot = 8.15065357777487 | epot = -72.2613085437321 | etot = -54.456717279609 +821000 ekin = 9.62991083867892 | erot = 8.11519232361071 | epot = -72.2018204400444 | etot = -54.4567172777548 +822000 ekin = 9.66070438850672 | erot = 8.14514958891508 | epot = -72.2625712541767 | etot = -54.4567172767549 +823000 ekin = 9.75366113132238 | erot = 8.2472923862444 | epot = -72.4576707944586 | etot = -54.4567172768918 +824000 ekin = 9.90784075220442 | erot = 8.41983721970679 | epot = -72.7843952500946 | etot = -54.4567172781834 +825000 ekin = 10.1134132500794 | erot = 8.65280772349328 | epot = -73.2229382539831 | etot = -54.4567172804104 +826000 ekin = 10.3532272232306 | erot = 8.92957217377799 | epot = -73.7395166802203 | etot = -54.4567172832117 +827000 ekin = 10.6056861232938 | erot = 9.22912189012728 | epot = -74.2915252996209 | etot = -54.4567172861998 +828000 ekin = 10.8478833100547 | erot = 9.52863932137444 | epot = -74.8332399204591 | etot = -54.4567172890299 +829000 ekin = 11.0582941053682 | erot = 9.80604986035545 | epot = -75.3210612571405 | etot = -54.4567172914169 +830000 ekin = 11.218802233765 | erot = 10.0424425697305 | epot = -75.7179620966237 | etot = -54.4567172931282 +831000 ekin = 11.3161133791475 | erot = 10.2243333144541 | epot = -75.9971639875828 | etot = -54.4567172939812 +832000 ekin = 11.3426219926857 | erot = 10.3456446448569 | epot = -76.1449839314125 | etot = -54.4567172938699 +833000 ekin = 11.2966905573002 | erot = 10.4090470942552 | epot = -76.1624549443618 | etot = -54.4567172928064 +834000 ekin = 11.1822293589888 | erot = 10.4261077170764 | epot = -76.0650543670288 | etot = -54.4567172909636 +835000 ekin = 11.007516118298 | erot = 10.4150475473475 | epot = -75.8792809543085 | etot = -54.4567172886631 +836000 ekin = 10.7833649095725 | erot = 10.3987463121013 | epot = -75.6388285079847 | etot = -54.456717286311 +837000 ekin = 10.5209605455866 | erot = 10.4007504685316 | epot = -75.3784282984345 | etot = -54.4567172843164 +838000 ekin = 10.2299052199325 | erot = 10.4407488045102 | epot = -75.127371307417 | etot = -54.4567172829743 +839000 ekin = 9.91700879951234 | erot = 10.5309577036362 | epot = -74.9046837856422 | etot = -54.4567172824936 +840000 ekin = 9.58612989122598 | erot = 10.6748490697653 | epot = -74.7176962435954 | etot = -54.4567172826041 +841000 ekin = 9.23902247601797 | erot = 10.8680222456759 | epot = -74.5637620048616 | etot = -54.4567172831678 +842000 ekin = 8.87682183145439 | erot = 11.0993209654069 | epot = -74.4328600810384 | etot = -54.4567172841771 +843000 ekin = 8.50166697120823 | erot = 11.3515587655238 | epot = -74.309943021544 | etot = -54.456717284812 +844000 ekin = 8.11786122477187 | erot = 11.6086450390288 | epot = -74.1832235489468 | etot = -54.4567172851461 +845000 ekin = 7.73224665953605 | erot = 11.8569199011394 | epot = -74.0458838457577 | etot = -54.4567172850822 +846000 ekin = 7.35386726302661 | erot = 12.0865858113318 | epot = -73.8971703589764 | etot = -54.4567172846179 +847000 ekin = 6.99310483296078 | erot = 12.2927531541356 | epot = -73.742575270915 | etot = -54.4567172838186 +848000 ekin = 6.66064227401819 | erot = 12.4755849218195 | epot = -73.5929444786285 | etot = -54.4567172827908 +849000 ekin = 6.36657021963096 | erot = 12.6396628746056 | epot = -73.4629503758848 | etot = -54.4567172816482 +850000 ekin = 6.11978999358428 | erot = 12.7927789148331 | epot = -73.3692861889307 | etot = -54.4567172805133 +851000 ekin = 5.92769059315122 | erot = 12.9443936749977 | epot = -73.3288015476477 | etot = -54.4567172794987 +852000 ekin = 5.79598233515264 | erot = 13.1040127665475 | epot = -73.3567123804052 | etot = -54.4567172787051 +853000 ekin = 5.72857612922473 | erot = 13.2797145891883 | epot = -73.465007996636 | etot = -54.456717278223 +854000 ekin = 5.72746426144119 | erot = 13.4770198626781 | epot = -73.6612014022099 | etot = -54.4567172780906 +855000 ekin = 5.7926221201218 | erot = 13.6982251276403 | epot = -73.9475645260821 | etot = -54.45671727832 +856000 ekin = 5.92198051767567 | erot = 13.9422405100738 | epot = -74.3209383066334 | etot = -54.456717278884 +857000 ekin = 6.11150866263892 | erot = 14.2048890108794 | epot = -74.7731149532434 | etot = -54.456717279725 +858000 ekin = 6.3554128794462 | erot = 14.4795498832106 | epot = -75.2916800434266 | etot = -54.4567172807698 +859000 ekin = 6.64641352741666 | erot = 14.7579710750353 | epot = -75.8611018843973 | etot = -54.4567172819453 +860000 ekin = 6.97602906176176 | erot = 15.0310494938697 | epot = -76.4637958388347 | etot = -54.4567172832033 +861000 ekin = 7.33478689142115 | erot = 15.2894014997167 | epot = -77.0809056756608 | etot = -54.456717284523 +862000 ekin = 7.71230494059453 | erot = 15.5236284018639 | epot = -77.692650628373 | etot = -54.4567172859146 +863000 ekin = 8.09724291543955 | erot = 15.7243060787791 | epot = -78.2782662816227 | etot = -54.4567172874041 +864000 ekin = 8.4771915669909 | erot = 15.8818501460663 | epot = -78.8157590020617 | etot = -54.4567172890045 +865000 ekin = 8.83862795338403 | erot = 15.9864762743823 | epot = -79.2818215184602 | etot = -54.4567172906939 +866000 ekin = 9.16709499256939 | erot = 16.0284566448153 | epot = -79.6522689297808 | etot = -54.4567172923961 +867000 ekin = 9.44775496531617 | erot = 15.9987710029987 | epot = -79.9032432622897 | etot = -54.4567172939749 +868000 ekin = 9.6664170744331 | erot = 15.8900978286616 | epot = -80.0132321983435 | etot = -54.4567172952488 +869000 ekin = 9.81104759054282 | erot = 15.6979368125003 | epot = -79.9657016990601 | etot = -54.456717296017 +870000 ekin = 9.87363911507953 | erot = 15.4215512161863 | epot = -79.7519076273703 | etot = -54.4567172961045 +871000 ekin = 9.85215986226638 | erot = 15.0644163888267 | epot = -79.3732935464946 | etot = -54.4567172954015 +872000 ekin = 9.75216666239265 | erot = 14.6339832229935 | epot = -78.8428671792867 | etot = -54.4567172939006 +873000 ekin = 9.58760337522076 | erot = 14.1407822457039 | epot = -78.1851029126354 | etot = -54.4567172917107 +874000 ekin = 9.38036224431465 | erot = 13.5971115526464 | epot = -77.4341910860126 | etot = -54.4567172890515 +875000 ekin = 9.1583690804909 | erot = 13.0156613281791 | epot = -76.6307476948981 | etot = -54.4567172862282 +876000 ekin = 8.95224910375881 | erot = 12.4083870186345 | epot = -75.8173534059835 | etot = -54.4567172835902 +877000 ekin = 8.79100811654741 | erot = 11.7858100333618 | epot = -75.0335354313758 | etot = -54.4567172814667 +878000 ekin = 8.69754976343306 | erot = 11.1567995255978 | epot = -74.3110665691266 | etot = -54.4567172800958 +879000 ekin = 8.68509191536562 | erot = 10.528822608113 | epot = -73.6706318030318 | etot = -54.4567172795532 +880000 ekin = 8.75545564717777 | erot = 9.90861257464238 | epot = -73.1207855015467 | etot = -54.4567172797265 +881000 ekin = 8.89970025389319 | erot = 9.30313444737478 | epot = -72.6595519816192 | etot = -54.4567172803512 +882000 ekin = 9.10082855527117 | erot = 8.72061110511921 | epot = -72.278156941492 | etot = -54.4567172811017 +883000 ekin = 9.33764332483114 | erot = 8.17127546242785 | epot = -71.9656360689544 | etot = -54.4567172816955 +884000 ekin = 9.58861580338188 | erot = 7.66753088023467 | epot = -71.7128639655819 | etot = -54.4567172819654 +885000 ekin = 9.83488676084092 | erot = 7.22337392463723 | epot = -71.5149779673575 | etot = -54.4567172818793 +886000 ekin = 10.0620352551567 | erot = 6.85319082653713 | epot = -71.3719433631991 | etot = -54.4567172815053 +887000 ekin = 10.2607068157852 | erot = 6.57023940272128 | epot = -71.2876634994672 | etot = -54.4567172809607 +888000 ekin = 10.4264068596208 | erot = 6.38516766531517 | epot = -71.2682918053188 | etot = -54.4567172803829 +889000 ekin = 10.5587552560681 | erot = 6.30481332826537 | epot = -71.3202858642362 | etot = -54.4567172799027 +890000 ekin = 10.660400957153 | erot = 6.33138191738457 | epot = -71.4485001541795 | etot = -54.456717279642 +891000 ekin = 10.7357341009314 | erot = 6.46201557973017 | epot = -71.6544669603625 | etot = -54.456717279701 +892000 ekin = 10.7895437607956 | erot = 6.68876199668767 | epot = -71.9350230376277 | etot = -54.4567172801445 +893000 ekin = 10.8258166395352 | erot = 6.99898655744732 | epot = -72.2815204779588 | etot = -54.4567172809762 +894000 ekin = 10.8468969134544 | erot = 7.3762819960095 | epot = -72.6798961915935 | etot = -54.4567172821296 +895000 ekin = 10.8531861940648 | erot = 7.80188530605902 | epot = -73.1117887835901 | etot = -54.4567172834663 +896000 ekin = 10.8434432145783 | erot = 8.25651048988296 | epot = -73.5566709892582 | etot = -54.4567172847969 +897000 ekin = 10.8155751276529 | erot = 8.72237163403413 | epot = -73.9946640476099 | etot = -54.4567172859228 +898000 ekin = 10.767662782976 | erot = 9.18505046674875 | epot = -74.409430536412 | etot = -54.4567172866873 +899000 ekin = 10.6988999917894 | erot = 9.63481320602856 | epot = -74.790430484832 | etot = -54.456717287014 +900000 ekin = 10.6101778354415 | erot = 10.0670454033808 | epot = -75.1339405257556 | etot = -54.4567172869334 +901000 ekin = 10.5041792335631 | erot = 10.4816537280782 | epot = -75.4425502482074 | etot = -54.456717286566 +902000 ekin = 10.3850069961039 | erot = 10.8815370479879 | epot = -75.7232613301866 | etot = -54.4567172860948 +903000 ekin = 10.2574985061915 | erot = 11.2704782388129 | epot = -75.9846940307164 | etot = -54.456717285712 +904000 ekin = 10.1264528577835 | erot = 11.6509689580187 | epot = -76.2341391013718 | etot = -54.4567172855695 +905000 ekin = 9.99600212712643 | erot = 12.0224964837842 | epot = -76.4752158966507 | etot = -54.4567172857401 +906000 ekin = 9.86930089573122 | erot = 12.3806889297523 | epot = -76.7067071116865 | etot = -54.4567172862029 +907000 ekin = 9.74860096925809 | erot = 12.7174733297172 | epot = -76.92279158583 | etot = -54.4567172868547 +908000 ekin = 9.63564731433989 | erot = 13.0221203324162 | epot = -77.1144849343097 | etot = -54.4567172875536 +909000 ekin = 9.53221635085886 | erot = 13.2828159174028 | epot = -77.2717495564238 | etot = -54.4567172881622 +910000 ekin = 9.44056511133843 | erot = 13.4883008486278 | epot = -77.385583248554 | etot = -54.4567172885878 +911000 ekin = 9.36359901014175 | erot = 13.629200211069 | epot = -77.4495165100058 | etot = -54.456717288795 +912000 ekin = 9.30468390682152 | erot = 13.6988898091622 | epot = -77.4602910047774 | etot = -54.4567172887937 +913000 ekin = 9.26716675185183 | erot = 13.6939842819864 | epot = -77.4178683224487 | etot = -54.4567172886105 +914000 ekin = 9.25375894933069 | erot = 13.6146373108726 | epot = -77.3251135484751 | etot = -54.4567172882718 +915000 ekin = 9.265942472167 | erot = 13.4647622141606 | epot = -77.1874219741286 | etot = -54.456717287801 +916000 ekin = 9.30349967050416 | erot = 13.2520951427828 | epot = -77.0123121005179 | etot = -54.456717287231 +917000 ekin = 9.36419714227949 | erot = 12.9878926206989 | epot = -76.8088070496005 | etot = -54.4567172866221 +918000 ekin = 9.44361963624214 | erot = 12.6860933859995 | epot = -76.5864303082981 | etot = -54.4567172860564 +919000 ekin = 9.53516188538878 | erot = 12.3619660455222 | epot = -76.3538452165377 | etot = -54.4567172856267 +920000 ekin = 9.6302153355728 | erot = 12.0304853675748 | epot = -76.1174179885498 | etot = -54.4567172854022 +921000 ekin = 9.71859337755521 | erot = 11.70479770819 | epot = -75.8801083711618 | etot = -54.4567172854166 +922000 ekin = 9.78920667212906 | erot = 11.3950992586109 | epot = -75.6410232163825 | etot = -54.4567172856426 +923000 ekin = 9.83094506626224 | erot = 11.1081050699541 | epot = -75.39576742223 | etot = -54.4567172860137 +924000 ekin = 9.83367304677115 | erot = 10.8471196662737 | epot = -75.13750999948 | etot = -54.4567172864352 +925000 ekin = 9.78921982197768 | erot = 10.6125977274222 | epot = -74.8585348361976 | etot = -54.4567172867977 +926000 ekin = 9.69224265479811 | erot = 10.4030278881592 | epot = -74.5519878299579 | etot = -54.4567172870006 +927000 ekin = 9.54086684313772 | erot = 10.215970608909 | epot = -74.2135547390065 | etot = -54.4567172869598 +928000 ekin = 9.33704160539799 | erot = 10.049113171618 | epot = -73.842872063634 | etot = -54.456717286618 +929000 ekin = 9.08657260989333 | erot = 9.90122855057232 | epot = -73.4445184464149 | etot = -54.4567172859493 +930000 ekin = 8.79883716647138 | erot = 9.77291303140251 | epot = -73.0284674828389 | etot = -54.4567172849651 +931000 ekin = 8.48619808320862 | erot = 9.66694330183042 | epot = -72.6098586687716 | etot = -54.4567172837326 +932000 ekin = 8.16314309637535 | erot = 9.58807622102903 | epot = -72.207936599781 | etot = -54.4567172823766 +933000 ekin = 7.84519354297996 | erot = 9.54217917974753 | epot = -71.8440900038035 | etot = -54.456717281076 +934000 ekin = 7.54765679209689 | erot = 9.53474238369921 | epot = -71.539116455835 | etot = -54.4567172800389 +935000 ekin = 7.28433307165894 | erot = 9.56903045433067 | epot = -71.3100808054524 | etot = -54.4567172794628 +936000 ekin = 7.066312850676 | erot = 9.64428867320406 | epot = -71.167318803382 | etot = -54.456717279502 +937000 ekin = 6.9010072119673 | erot = 9.75446862329103 | epot = -71.1121931154852 | etot = -54.4567172802269 +938000 ekin = 6.79154129359436 | erot = 9.88787401266418 | epot = -71.1361325878541 | etot = -54.4567172815956 +939000 ekin = 6.73661249436847 | erot = 10.0281331615685 | epot = -71.2214629393441 | etot = -54.4567172834071 +940000 ekin = 6.73087289994123 | erot = 10.156091356866 | epot = -71.3436815423055 | etot = -54.4567172854983 +941000 ekin = 6.76583136811592 | erot = 10.2524184937916 | epot = -71.4749671493956 | etot = -54.4567172874881 +942000 ekin = 6.83124487460903 | erot = 10.3013419690641 | epot = -71.5893041326923 | etot = -54.4567172890192 +943000 ekin = 6.91692812763227 | erot = 10.2938485499083 | epot = -71.6674939673214 | etot = -54.4567172897808 +944000 ekin = 7.01479645628877 | erot = 10.2298584620993 | epot = -71.7013722079767 | etot = -54.4567172895886 +945000 ekin = 7.12068760755787 | erot = 10.11864719739 | epot = -71.6960520934326 | etot = -54.4567172884847 +946000 ekin = 7.23514614953277 | erot = 9.97707725572987 | epot = -71.6689406920673 | etot = -54.4567172868047 +947000 ekin = 7.36229609113449 | erot = 9.82579824697724 | epot = -71.6448116232399 | etot = -54.4567172851282 +948000 ekin = 7.5066654784363 | erot = 9.68437595393612 | epot = -71.6477587164466 | etot = -54.4567172840742 +949000 ekin = 7.66924616192619 | erot = 9.56691299469446 | epot = -71.6928764406203 | etot = -54.4567172839997 +950000 ekin = 7.84507329856733 | erot = 9.47964218466348 | epot = -71.7814327680629 | etot = -54.4567172848321 +951000 ekin = 8.02398780692388 | erot = 9.42110967883054 | epot = -71.9018147718842 | etot = -54.4567172861297 +952000 ekin = 8.1941768416605 | erot = 9.38438008351819 | epot = -72.0352742125472 | etot = -54.4567172873685 +953000 ekin = 8.346267788022 | erot = 9.35991642815096 | epot = -72.1629015043888 | etot = -54.4567172882158 +954000 ekin = 8.47568923856527 | erot = 9.33789032825475 | epot = -72.2702968554351 | etot = -54.4567172886151 +955000 ekin = 8.58250201859919 | erot = 9.30949114579842 | epot = -72.3487104530905 | etot = -54.4567172886929 +956000 ekin = 8.66948436712674 | erot = 9.26761872824813 | epot = -72.3938203840475 | etot = -54.4567172886726 +957000 ekin = 8.739832657523 | erot = 9.20719774878436 | epot = -72.4037476947865 | etot = -54.4567172884791 +958000 ekin = 8.79545874723552 | erot = 9.126476244584 | epot = -72.378652279995 | etot = -54.4567172881754 +959000 ekin = 8.83619167919023 | erot = 9.02839052826676 | epot = -72.3212994951729 | etot = -54.4567172877159 +960000 ekin = 8.85975167755722 | erot = 8.92106613096496 | epot = -72.2375350955793 | etot = -54.4567172870572 +961000 ekin = 8.86221391090885 | erot = 8.81796977944934 | epot = -72.1369009765478 | etot = -54.4567172861896 +962000 ekin = 8.83870974711557 | erot = 8.73730143651553 | epot = -72.0327284687764 | etot = -54.4567172851453 +963000 ekin = 8.78419063763695 | erot = 8.70062153323996 | epot = -71.9415294548756 | etot = -54.4567172839987 +964000 ekin = 8.69414320506481 | erot = 8.73080443183895 | epot = -71.8816649197731 | etot = -54.4567172828693 +965000 ekin = 8.56518846880189 | erot = 8.84947946883654 | epot = -71.8713852195325 | etot = -54.4567172818941 +966000 ekin = 8.395531843865 | erot = 9.07419585613114 | epot = -71.9264449812332 | etot = -54.4567172812371 +967000 ekin = 8.18525791182074 | erot = 9.41563515999431 | epot = -72.0576103528451 | etot = -54.4567172810301 +968000 ekin = 7.93667478275607 | erot = 9.875203754605 | epot = -72.2685958186773 | etot = -54.4567172813162 +969000 ekin = 7.65450207892527 | erot = 10.4432619151776 | epot = -72.5544812763479 | etot = -54.4567172822451 +970000 ekin = 7.34445294204124 | erot = 11.0999552910906 | epot = -72.9011255166925 | etot = -54.4567172835607 +971000 ekin = 7.01467245164451 | erot = 11.8168528075962 | epot = -73.2882425443051 | etot = -54.4567172850644 +972000 ekin = 6.67605450386153 | erot = 12.5598107323186 | epot = -73.69258252268 | etot = -54.4567172864998 +973000 ekin = 6.34244769973959 | erot = 13.292339627092 | epot = -74.0915046145631 | etot = -54.4567172877315 +974000 ekin = 6.03025176745024 | erot = 13.9789096322743 | epot = -74.4658786881816 | etot = -54.4567172884571 +975000 ekin = 5.75716039266692 | erot = 14.5899381417919 | epot = -74.8038158231207 | etot = -54.4567172886618 +976000 ekin = 5.54124167937354 | erot = 15.1033057452736 | epot = -75.1012647130769 | etot = -54.4567172884298 +977000 ekin = 5.39911082447761 | erot = 15.5049119864332 | epot = -75.360740098856 | etot = -54.4567172879452 +978000 ekin = 5.34386272244975 | erot = 15.7880067440261 | epot = -75.5885867539051 | etot = -54.4567172874293 +979000 ekin = 5.38319930699435 | erot = 15.9517029513751 | epot = -75.7916195454502 | etot = -54.4567172870807 +980000 ekin = 5.51814445206285 | erot = 15.9991910955127 | epot = -75.974052834607 | etot = -54.4567172870314 +981000 ekin = 5.74260488047642 | erot = 15.9361251477645 | epot = -76.1354473155615 | etot = -54.4567172873206 +982000 ekin = 6.04385436983203 | erot = 15.7695224495612 | epot = -76.2700941072787 | etot = -54.4567172878855 +983000 ekin = 6.40384970651062 | erot = 15.5073539290585 | epot = -76.3679209241518 | etot = -54.4567172885826 +984000 ekin = 6.80116238511539 | erot = 15.158811851248 | epot = -76.4166915255777 | etot = -54.4567172892143 +985000 ekin = 7.21323365728782 | erot = 14.7350438440015 | epot = -76.4049947908705 | etot = -54.4567172895812 +986000 ekin = 7.61862562386071 | erot = 14.2499737923667 | epot = -76.3253167057545 | etot = -54.4567172895271 +987000 ekin = 7.99894925438823 | erot = 13.7207610181892 | epot = -76.1764275615598 | etot = -54.4567172889824 +988000 ekin = 8.34021171333252 | erot = 13.1675370959784 | epot = -75.9644660972962 | etot = -54.4567172879853 +989000 ekin = 8.63344275568658 | erot = 12.6122920455365 | epot = -75.7024520878918 | etot = -54.4567172866688 +990000 ekin = 8.87460950487308 | erot = 12.0770718402453 | epot = -75.4083986303363 | etot = -54.4567172852179 +991000 ekin = 9.06396875502587 | erot = 11.5818647058656 | epot = -75.1025507447246 | etot = -54.4567172838331 +992000 ekin = 9.20509314120202 | erot = 11.1426150700437 | epot = -74.8044254939285 | etot = -54.4567172826828 +993000 ekin = 9.30382170788786 | erot = 10.7697167152029 | epot = -74.5302557049708 | etot = -54.4567172818801 +994000 ekin = 9.36733435635714 | erot = 10.4671721138003 | epot = -74.2912237516329 | etot = -54.4567172814754 +995000 ekin = 9.40346085607831 | erot = 10.2324426393021 | epot = -74.0926207768454 | etot = -54.456717281465 +996000 ekin = 9.42024172457918 | erot = 10.056905047134 | epot = -73.9338640535126 | etot = -54.4567172817994 +997000 ekin = 9.42568515134584 | erot = 9.92679732909049 | epot = -73.8091997628356 | etot = -54.4567172823993 +998000 ekin = 9.42763194298499 | erot = 9.82456426529677 | epot = -73.7089134914418 | etot = -54.45671728316 +999000 ekin = 9.43365149694049 | erot = 9.73053828900897 | epot = -73.620907069925 | etot = -54.4567172839756 +1000000 ekin = 9.45092723106241 | erot = 9.62486149933323 | epot = -73.5325060150984 | etot = -54.4567172847028 + 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 +Loop time of 10.0925 on 4 procs for 1000000 steps with 10 atoms + +Performance: 146.047 ns/day, 0.164 hours/ns, 99083.127 timesteps/s, 990.831 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3362 | 4.003 | 5.7128 | 49.6 | 39.66 +Bond | 0.12031 | 0.17704 | 0.23635 | 10.9 | 1.75 +Neigh | 0.00676 | 0.006813 | 0.006854 | 0.0 | 0.07 +Comm | 2.2652 | 4.2367 | 5.0428 | 55.8 | 41.98 +Output | 0.062416 | 0.073606 | 0.1045 | 6.6 | 0.73 +Modify | 0.36934 | 0.44375 | 0.5325 | 11.1 | 4.40 +Other | | 1.152 | | | 11.41 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 new file mode 100644 index 0000000000..83474d62e4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..caee1b298f --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 +Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -132.72638 1.5886993 -115.01736 0.034438461 39304000 +1000 ekin = 16.0002912584478 | erot = 15.4130110640124 | epot = -130.027520323725 | etot = -98.6142180012648 +2000 ekin = 15.5533535250411 | erot = 14.7917296260752 | epot = -129.046610368884 | etot = -98.7015272177675 +3000 ekin = 15.7337839961821 | erot = 14.6842095726446 | epot = -128.328696192996 | etot = -97.9107026241695 +4000 ekin = 15.3482319530843 | erot = 14.1372237687107 | epot = -127.776261802948 | etot = -98.2908060811534 +5000 ekin = 14.9263694483589 | erot = 12.443938366847 | epot = -127.296202022196 | etot = -99.9258942069904 +6000 ekin = 14.0721574322892 | erot = 14.008279091165 | epot = -126.855924907346 | etot = -98.7754883838923 +7000 ekin = 14.1550430881492 | erot = 12.9264438891654 | epot = -126.709078100902 | etot = -99.6275911235871 +8000 ekin = 14.4700082617388 | erot = 12.7980942938229 | epot = -126.72076237707 | etot = -99.4526598215087 +9000 ekin = 13.7935207810181 | erot = 11.1109944089258 | epot = -126.899837825726 | etot = -101.995322635783 +10000 ekin = 13.8730717933148 | erot = 11.5704248326849 | epot = -127.244033240875 | etot = -101.800536614875 +11000 ekin = 13.3507232443761 | erot = 12.9112263667083 | epot = -127.760111494138 | etot = -101.498161883054 +12000 ekin = 13.4086541156856 | erot = 13.8643429386181 | epot = -128.401057480199 | etot = -101.128060425895 +13000 ekin = 13.7941097212275 | erot = 15.1829473516003 | epot = -128.924634303951 | etot = -99.9475772311232 +14000 ekin = 13.7373019772469 | erot = 16.8593959312396 | epot = -129.287018821105 | etot = -98.6903209126183 +15000 ekin = 14.3775667172534 | erot = 15.5179347513432 | epot = -129.421282945982 | etot = -99.5257814773857 +16000 ekin = 13.8847755684525 | erot = 16.5304656056102 | epot = -129.305608895632 | etot = -98.8903677215693 +17000 ekin = 14.2834170163594 | erot = 18.0673540120274 | epot = -129.01182681491 | etot = -96.6610557865233 +18000 ekin = 13.905752827044 | erot = 18.7376551039341 | epot = -128.621578737511 | etot = -95.9781708065332 +19000 ekin = 14.4760834974064 | erot = 17.7902128999092 | epot = -128.117151475392 | etot = -95.8508550780764 +20000 ekin = 15.3937345783259 | erot = 19.8648992029204 | epot = -127.56855463044 | etot = -92.3099208491937 +21000 ekin = 15.7671119393256 | erot = 19.8430380451201 | epot = -127.124003368253 | etot = -91.5138533838069 +22000 ekin = 15.7994783207316 | erot = 19.4784869721879 | epot = -126.816699306327 | etot = -91.5387340134077 +23000 ekin = 16.3483836601625 | erot = 17.0357673010608 | epot = -126.649700985973 | etot = -93.2655500247493 +24000 ekin = 16.1507594840298 | erot = 15.2693364703422 | epot = -126.685461426128 | etot = -95.2653654717559 +25000 ekin = 16.203184519179 | erot = 14.6059430302144 | epot = -126.807847056136 | etot = -95.9987195067425 +26000 ekin = 16.7507819920595 | erot = 15.3659928707758 | epot = -127.061168325559 | etot = -94.9443934627232 +27000 ekin = 17.3027801847627 | erot = 15.0549761447199 | epot = -127.358431293729 | etot = -95.0006749642463 +28000 ekin = 16.7275411326653 | erot = 14.4833693237958 | epot = -127.72825168154 | etot = -96.5173412250786 +29000 ekin = 16.9331906804681 | erot = 14.1732399680703 | epot = -128.314160300347 | etot = -97.2077296518087 +30000 ekin = 17.3979368845819 | erot = 15.0750861896632 | epot = -129.049441921784 | etot = -96.5764188475391 +31000 ekin = 17.9805518710242 | erot = 15.9147863527506 | epot = -129.875453929081 | etot = -95.9801157053065 +32000 ekin = 18.991749110182 | erot = 16.1051463551532 | epot = -130.726992714223 | etot = -95.6300972488879 +33000 ekin = 20.6032790039669 | erot = 18.2127305854676 | epot = -131.442482248633 | etot = -92.6264726591987 +34000 ekin = 20.7015732844057 | erot = 20.3695139053724 | epot = -132.038212296576 | etot = -90.9671251067976 +35000 ekin = 20.6224774217646 | erot = 19.1826782921038 | epot = -132.36647836209 | etot = -92.5613226482212 +36000 ekin = 20.1520537423062 | erot = 17.8179561641377 | epot = -132.366786362955 | etot = -94.3967764565106 +37000 ekin = 19.6565905262906 | erot = 16.3054808375501 | epot = -132.145922204066 | etot = -96.1838508402256 +38000 ekin = 19.9043964212916 | erot = 15.6056111124709 | epot = -131.77788857791 | etot = -96.2678810441475 +39000 ekin = 19.2882958101298 | erot = 15.4027429551991 | epot = -131.213373717576 | etot = -96.5223349522475 +40000 ekin = 18.5691038706094 | erot = 13.0929098923544 | epot = -130.537124768966 | etot = -98.8751110060019 +41000 ekin = 18.1316081462315 | erot = 13.3149957669955 | epot = -130.010011539913 | etot = -98.5634076266863 +42000 ekin = 16.9837403650448 | erot = 16.7094940454199 | epot = -129.655904971791 | etot = -95.9626705613262 +43000 ekin = 16.6349665476583 | erot = 14.3402625718885 | epot = -129.393776619619 | etot = -98.418547500072 +44000 ekin = 15.8682276051288 | erot = 14.7913358635091 | epot = -129.290903327673 | etot = -98.631339859035 +45000 ekin = 15.374715567058 | erot = 14.977371976636 | epot = -129.432162022537 | etot = -99.0800744788433 +46000 ekin = 16.2897580482644 | erot = 16.2176299382166 | epot = -129.612152759202 | etot = -97.1047647727206 +47000 ekin = 15.7516354593177 | erot = 15.4475115771978 | epot = -129.956141906889 | etot = -98.7569948703731 +48000 ekin = 15.4507690861218 | erot = 14.5236736832187 | epot = -130.3940307148 | etot = -100.419587945459 +49000 ekin = 16.2344750706822 | erot = 13.3047207185633 | epot = -130.84669718433 | etot = -101.307501395085 +50000 ekin = 16.974320381226 | erot = 11.9032594834734 | epot = -131.236179316067 | etot = -102.358599451368 +51000 ekin = 17.2827942073029 | erot = 11.4154864948559 | epot = -131.479776782662 | etot = -102.781496080503 +52000 ekin = 18.1014798851337 | erot = 13.1049523637151 | epot = -131.679246819995 | etot = -100.472814571146 +53000 ekin = 17.8363780895838 | erot = 14.2885179417882 | epot = -131.763708181028 | etot = -99.6388121496565 +54000 ekin = 17.8598848344147 | erot = 13.8728193262606 | epot = -131.772814929948 | etot = -100.040110769273 +55000 ekin = 17.8592413500744 | erot = 14.8949775530269 | epot = -131.788674697824 | etot = -99.0344557947223 +56000 ekin = 17.5814377002229 | erot = 14.5440455332349 | epot = -131.675930178395 | etot = -99.5504469449374 +57000 ekin = 17.5694966593012 | erot = 12.6931336033397 | epot = -131.401500646115 | etot = -101.138870383474 +58000 ekin = 16.8071038576405 | erot = 12.7212915633872 | epot = -131.028272581344 | etot = -101.499877160317 +59000 ekin = 16.1422224289164 | erot = 14.2423694840757 | epot = -130.526951561124 | etot = -100.142359648132 +60000 ekin = 16.1183208468105 | erot = 15.2534297133036 | epot = -129.877962750013 | etot = -98.5062121898987 +61000 ekin = 15.8468789930106 | erot = 15.1008931337113 | epot = -129.107716413246 | etot = -98.1599442865238 +62000 ekin = 15.5108881063089 | erot = 13.2610118920851 | epot = -128.242062813497 | etot = -99.4701628151025 +63000 ekin = 15.6866053841808 | erot = 13.2559649896144 | epot = -127.370136974907 | etot = -98.4275666011119 +64000 ekin = 16.3650311075986 | erot = 13.0247193745828 | epot = -126.81154472196 | etot = -97.4217942397782 +65000 ekin = 16.217921452927 | erot = 12.3591320054664 | epot = -126.401331482561 | etot = -97.8242780241672 +66000 ekin = 15.3952746105419 | erot = 12.3832665394644 | epot = -126.246883127669 | etot = -98.4683419776623 +67000 ekin = 15.3668510897215 | erot = 14.5485753507038 | epot = -126.332363292344 | etot = -96.4169368519185 +68000 ekin = 14.8298516167412 | erot = 12.6826894448494 | epot = -126.499589453513 | etot = -98.9870483919221 +69000 ekin = 14.4197557600489 | erot = 13.0250391104792 | epot = -126.686977344856 | etot = -99.2421824743277 +70000 ekin = 14.4530539036206 | erot = 11.6611565262399 | epot = -126.836765346542 | etot = -100.722554916682 +71000 ekin = 14.4961247230087 | erot = 11.0649797539566 | epot = -127.014655125463 | etot = -101.453550648498 +72000 ekin = 14.9071629587059 | erot = 9.53168845128428 | epot = -127.281977581188 | etot = -102.843126171198 +73000 ekin = 16.0169617863648 | erot = 11.2607729989771 | epot = -127.583014326462 | etot = -100.30527954112 +74000 ekin = 16.2569393274987 | erot = 11.8334160482446 | epot = -127.818314339837 | etot = -99.7279589640935 +75000 ekin = 16.8670757324127 | erot = 12.4213486471541 | epot = -128.029735422439 | etot = -98.7413110428726 +76000 ekin = 17.2976336472792 | erot = 12.879667512141 | epot = -128.139997635216 | etot = -97.9626964757962 +77000 ekin = 18.9931403596589 | erot = 11.9221218276246 | epot = -128.052440626273 | etot = -97.1371784389893 +78000 ekin = 19.394659905772 | erot = 12.1596842130888 | epot = -127.76770141798 | etot = -96.2133572991196 +79000 ekin = 19.7391494083177 | erot = 12.9687576857251 | epot = -127.276778614558 | etot = -94.5688715205149 +80000 ekin = 19.3784743185415 | erot = 10.6322882254241 | epot = -126.796792973285 | etot = -96.7860304293193 +81000 ekin = 19.5852720432779 | erot = 9.69691370921807 | epot = -126.444229916257 | etot = -97.1620441637614 +82000 ekin = 19.2528014767837 | erot = 9.16533538275201 | epot = -126.419751672762 | etot = -98.0016148132264 +83000 ekin = 19.2726394261073 | erot = 10.5733782728441 | epot = -126.649102059466 | etot = -96.8030843605145 +84000 ekin = 19.4901256787956 | erot = 10.2566570330584 | epot = -126.969410464622 | etot = -97.2226277527679 +85000 ekin = 19.3717582209146 | erot = 10.2207007723129 | epot = -127.279479509792 | etot = -97.6870205165645 +86000 ekin = 20.1169646940559 | erot = 12.2331608931121 | epot = -127.669894380001 | etot = -95.3197687928331 +87000 ekin = 19.8199316335769 | erot = 12.6055320729838 | epot = -128.209799664864 | etot = -95.7843359583029 +88000 ekin = 20.1143482830516 | erot = 11.2392321140212 | epot = -129.003860885668 | etot = -97.6502804885948 +89000 ekin = 20.2912810198292 | erot = 10.3771111810482 | epot = -129.862921520447 | etot = -99.1945293195698 +90000 ekin = 21.2385708389402 | erot = 12.5546025693475 | epot = -130.937191073068 | etot = -97.1440176647801 +91000 ekin = 21.2084155909481 | erot = 14.436661012157 | epot = -132.067716247902 | etot = -96.4226396447972 +92000 ekin = 21.71873003754 | erot = 15.8603151651083 | epot = -133.245555158888 | etot = -95.6665099562398 +93000 ekin = 22.1317495382794 | erot = 15.6295367194274 | epot = -134.200273553933 | etot = -96.4389872962266 +94000 ekin = 21.949719023268 | erot = 14.6383852953061 | epot = -134.922496598838 | etot = -98.3343922802639 +95000 ekin = 21.468800110721 | erot = 15.5094419013228 | epot = -135.565235686649 | etot = -98.5869936746055 +96000 ekin = 21.0494524849867 | erot = 16.2349068795399 | epot = -136.032384853513 | etot = -98.7480254889863 +97000 ekin = 20.7022343863734 | erot = 16.3930105482435 | epot = -136.280776864423 | etot = -99.1855319298058 +98000 ekin = 20.0586507158573 | erot = 15.7422390985769 | epot = -136.24083928734 | etot = -100.439949472906 +99000 ekin = 18.9200848479137 | erot = 16.9075669037859 | epot = -136.045266794452 | etot = -100.217615042752 +100000 ekin = 17.8102741519931 | erot = 16.9898477309619 | epot = -135.820697365174 | etot = -101.020575482219 +101000 ekin = 16.7191861190764 | erot = 16.572117698704 | epot = -135.367559627769 | etot = -102.076255809988 +102000 ekin = 15.5604601147527 | erot = 18.7393309186972 | epot = -134.606463333772 | etot = -100.306672300322 +103000 ekin = 15.043766004853 | erot = 18.6887446608384 | epot = -133.629407863476 | etot = -99.8968971977843 +104000 ekin = 14.2309904924867 | erot = 16.7585227469162 | epot = -132.657529916021 | etot = -101.668016676618 +105000 ekin = 13.5307342972836 | erot = 14.2329071196199 | epot = -131.710640738879 | etot = -103.946999321976 +106000 ekin = 12.7588190389982 | erot = 12.5675515841715 | epot = -131.062722179269 | etot = -105.736351556099 +107000 ekin = 12.2848069136798 | erot = 13.8288267188167 | epot = -130.665821320327 | etot = -104.552187687831 +108000 ekin = 12.8978548254809 | erot = 14.6573820266306 | epot = -130.544172595275 | etot = -102.988935743164 +109000 ekin = 12.9066390538737 | erot = 14.2468668334229 | epot = -130.69655634357 | etot = -103.543050456274 +110000 ekin = 13.5825831993828 | erot = 12.0551466952966 | epot = -131.153439888024 | etot = -105.515709993345 +111000 ekin = 14.4468776745219 | erot = 12.4348555024264 | epot = -131.878599317061 | etot = -104.996866140112 +112000 ekin = 15.2148666281821 | erot = 12.2384602080734 | epot = -132.638387064263 | etot = -105.185060228007 +113000 ekin = 15.8160811574652 | erot = 11.0065173851632 | epot = -133.382963297375 | etot = -106.560364754746 +114000 ekin = 16.4085569951633 | erot = 12.3376379377087 | epot = -134.005415783613 | etot = -105.259220850741 +115000 ekin = 16.4020966917755 | erot = 13.1540800498664 | epot = -134.641649425681 | etot = -105.085472684039 +116000 ekin = 16.8996004253809 | erot = 13.296911620848 | epot = -135.229810156526 | etot = -105.033298110297 +117000 ekin = 17.1887029044031 | erot = 14.2289002418826 | epot = -135.754078163037 | etot = -104.336475016752 +118000 ekin = 17.5090683674025 | erot = 13.4749070837834 | epot = -136.19297997047 | etot = -105.209004519284 +119000 ekin = 19.0558350472289 | erot = 13.2667454261941 | epot = -136.458998196109 | etot = -104.136417722686 +120000 ekin = 18.9045500154951 | erot = 13.4435679533703 | epot = -136.568097306505 | etot = -104.219979337639 +121000 ekin = 19.2557939304512 | erot = 14.4339693154683 | epot = -136.569048606398 | etot = -102.879285360479 +122000 ekin = 18.8865007741635 | erot = 13.6663074510193 | epot = -136.587605250461 | etot = -104.034797025279 +123000 ekin = 18.7137166321052 | erot = 11.169333805289 | epot = -136.646720786768 | etot = -106.763670349374 +124000 ekin = 18.3218148265107 | erot = 12.3689492421929 | epot = -136.64304942624 | etot = -105.952285357536 +125000 ekin = 17.9902568889492 | erot = 10.4651260036653 | epot = -136.608097596548 | etot = -108.152714703934 +126000 ekin = 17.6810494767023 | erot = 11.2690108811725 | epot = -136.570395380905 | etot = -107.62033502303 +127000 ekin = 17.8729038850439 | erot = 11.4759215374361 | epot = -136.391207617742 | etot = -107.042382195262 +128000 ekin = 18.2989451975646 | erot = 11.8732548028112 | epot = -136.265155167301 | etot = -106.092955166925 +129000 ekin = 17.9032951218842 | erot = 11.6160534805629 | epot = -136.069640494141 | etot = -106.550291891694 +130000 ekin = 16.9045975355621 | erot = 14.9262955299882 | epot = -135.688547941966 | etot = -103.857654876415 +131000 ekin = 16.2349308565787 | erot = 16.1403468239481 | epot = -135.10681866779 | etot = -102.731540987263 +132000 ekin = 15.6332820235376 | erot = 15.0630053125927 | epot = -134.181800815943 | etot = -103.485513479812 +133000 ekin = 15.7009729678023 | erot = 14.2528271870486 | epot = -132.916499565398 | etot = -102.962699410548 +134000 ekin = 14.9315011699325 | erot = 12.4915114384226 | epot = -131.575630200091 | etot = -104.152617591736 +135000 ekin = 14.8045596171802 | erot = 12.8071231802165 | epot = -130.318367864972 | etot = -102.706685067575 +136000 ekin = 15.0986027791077 | erot = 10.3883791876898 | epot = -129.220547878708 | etot = -103.733565911911 +137000 ekin = 15.3176346759751 | erot = 10.4825340194199 | epot = -128.412442913985 | etot = -102.61227421859 +138000 ekin = 15.0740242341681 | erot = 11.4385668785644 | epot = -127.819127774961 | etot = -101.306536662228 +139000 ekin = 15.3573672627478 | erot = 10.7684531712248 | epot = -127.494497268646 | etot = -101.368676834673 +140000 ekin = 15.6199088724475 | erot = 9.04566079561385 | epot = -127.38675330942 | etot = -102.721183641359 +141000 ekin = 15.5698778978445 | erot = 9.24310378273314 | epot = -127.464223511521 | etot = -102.651241830943 +142000 ekin = 15.0115449600326 | erot = 10.0113260240699 | epot = -127.712250221221 | etot = -102.689379237119 +143000 ekin = 14.8991843032077 | erot = 9.06970244498392 | epot = -128.136878896406 | etot = -104.167992148215 +144000 ekin = 15.1898171101041 | erot = 10.8668122423024 | epot = -128.858201876452 | etot = -102.801572524046 +145000 ekin = 15.3171573114553 | erot = 12.7878827054972 | epot = -129.647569384495 | etot = -101.542529367543 +146000 ekin = 15.9413992219932 | erot = 13.4735306574188 | epot = -130.234770564237 | etot = -100.819840684825 +147000 ekin = 16.0347198576474 | erot = 15.2458163610442 | epot = -130.576336429324 | etot = -99.295800210632 +148000 ekin = 16.7791528014655 | erot = 15.4906262875814 | epot = -130.69472449657 | etot = -98.4249454075234 +149000 ekin = 16.3974490292734 | erot = 13.8758696818836 | epot = -130.734343874237 | etot = -100.46102516308 +150000 ekin = 16.0380854312512 | erot = 14.4637229471481 | epot = -130.553161201443 | etot = -100.051352823044 +151000 ekin = 15.8946438576778 | erot = 14.2701384636695 | epot = -129.365628155838 | etot = -99.2008458344912 +152000 ekin = 15.9244818270971 | erot = 15.1347805649692 | epot = -128.715889634918 | etot = -97.6566272428514 +153000 ekin = 16.1479991430796 | erot = 16.2402011023445 | epot = -129.650834574842 | etot = -97.2626343294183 +154000 ekin = 16.6917314371582 | erot = 16.451832508432 | epot = -130.087230811386 | etot = -96.9436668657962 +155000 ekin = 16.2489098122788 | erot = 17.2157917300678 | epot = -129.559076328912 | etot = -96.0943747865656 +156000 ekin = 15.8423098858465 | erot = 16.5702905283791 | epot = -128.955263004383 | etot = -96.5426625901579 +157000 ekin = 15.2853301639819 | erot = 16.1544241722267 | epot = -128.325555922222 | etot = -96.8858015860138 +158000 ekin = 15.3551884809801 | erot = 16.3192694941534 | epot = -127.806205056443 | etot = -96.1317470813092 +159000 ekin = 15.2508248933275 | erot = 17.4482804319322 | epot = -127.421417710431 | etot = -94.7223123851718 +160000 ekin = 15.1833265141526 | erot = 16.7226535455955 | epot = -127.059746301972 | etot = -95.153766242224 +161000 ekin = 14.7380410492237 | erot = 17.329552553938 | epot = -126.786115621944 | etot = -94.7185220187828 +162000 ekin = 15.0014487927904 | erot = 15.3205308979557 | epot = -126.5574162697 | etot = -96.2354365789538 +163000 ekin = 15.0312059815085 | erot = 14.803202250397 | epot = -126.515068752591 | etot = -96.6806605206855 +164000 ekin = 15.0902427307857 | erot = 13.9580872796748 | epot = -126.642563682153 | etot = -97.594233671693 +165000 ekin = 15.481282446002 | erot = 12.6743787504216 | epot = -126.905859153793 | etot = -98.750197957369 +166000 ekin = 16.0608755355545 | erot = 12.3086848707364 | epot = -127.24911338436 | etot = -98.8795529780688 +167000 ekin = 16.2282316088892 | erot = 12.6143211413337 | epot = -127.683675953027 | etot = -98.8411232028041 +168000 ekin = 16.3389435120181 | erot = 12.8827177881545 | epot = -128.23863628333 | etot = -99.0169749831576 +169000 ekin = 16.9532736782907 | erot = 11.7574256374146 | epot = -128.746548281825 | etot = -100.035848966119 +170000 ekin = 18.2540588255421 | erot = 11.4722914498663 | epot = -129.244632914848 | etot = -99.5182826394401 +171000 ekin = 19.1497515906143 | erot = 9.49869493296074 | epot = -129.744877695631 | etot = -101.096431172056 +172000 ekin = 20.0681191250966 | erot = 9.95519996138493 | epot = -130.152728743129 | etot = -100.129409656648 +173000 ekin = 20.3331863851461 | erot = 11.2046910177818 | epot = -130.438278432724 | etot = -98.9004010297965 +174000 ekin = 20.6529243059645 | erot = 11.7240396464557 | epot = -130.610859886778 | etot = -98.2338959343579 +175000 ekin = 20.7286579041432 | erot = 9.29182363661769 | epot = -130.472756798948 | etot = -100.452275258187 +176000 ekin = 19.1181096676417 | erot = 9.23346759201931 | epot = -130.161831508159 | etot = -101.810254248498 +177000 ekin = 18.6791037094626 | erot = 7.67821204772778 | epot = -129.600557171612 | etot = -103.243241414421 +178000 ekin = 18.2871156893105 | erot = 7.56184967577425 | epot = -128.974796857575 | etot = -103.125831492491 +179000 ekin = 18.043015789403 | erot = 9.37993265109908 | epot = -128.33568973733 | etot = -100.912741296828 +180000 ekin = 18.0964905790507 | erot = 9.99801977043647 | epot = -127.679401629723 | etot = -99.5848912802359 +181000 ekin = 17.0120997756123 | erot = 10.4535491853832 | epot = -127.217825960243 | etot = -99.7521769992471 +182000 ekin = 16.3473936279656 | erot = 10.761354749287 | epot = -126.905304899434 | etot = -99.7965565221812 +183000 ekin = 16.4609643727092 | erot = 10.8354988012549 | epot = -126.556207283471 | etot = -99.2597441095067 +184000 ekin = 16.0469067177505 | erot = 11.109442164242 | epot = -126.247810862301 | etot = -99.0914619803086 +185000 ekin = 15.6202500798552 | erot = 12.3669619352056 | epot = -126.096968425562 | etot = -98.109756410501 +186000 ekin = 15.1924452621001 | erot = 12.8295056259982 | epot = -125.968901879549 | etot = -97.946950991451 +187000 ekin = 14.7771944109672 | erot = 12.6493832440545 | epot = -126.106569826735 | etot = -98.6799921717135 +188000 ekin = 14.3207779227598 | erot = 13.6116854714263 | epot = -126.402203973973 | etot = -98.4697405797871 +189000 ekin = 13.385260119371 | erot = 13.8479820839096 | epot = -126.775222723285 | etot = -99.5419805200042 +190000 ekin = 13.5514846421718 | erot = 14.6728282356554 | epot = -127.365057872334 | etot = -99.140744994507 +191000 ekin = 14.2360401850254 | erot = 15.8334204771094 | epot = -127.88954605325 | etot = -97.8200853911154 +192000 ekin = 14.0394062170729 | erot = 18.6498901434561 | epot = -128.443582464875 | etot = -95.754286104346 +193000 ekin = 13.9057228894394 | erot = 18.8750739063564 | epot = -128.948119462078 | etot = -96.1673226662823 +194000 ekin = 14.1078589447328 | erot = 22.3833421748141 | epot = -129.3945413397 | etot = -92.9033402201531 +195000 ekin = 13.5757179047645 | erot = 25.2041428404574 | epot = -129.660083110115 | etot = -90.8802223648927 +196000 ekin = 13.4159639631571 | erot = 25.0155233968615 | epot = -129.591217872059 | etot = -91.1597305120399 +197000 ekin = 12.7331825620695 | erot = 23.6181766985819 | epot = -129.274693665 | etot = -92.9233344043489 +198000 ekin = 12.5238727214166 | erot = 20.6772199687304 | epot = -128.852316296547 | etot = -95.6512236064 +199000 ekin = 12.3353111593904 | erot = 18.0354427762159 | epot = -128.513210124739 | etot = -98.1424561891331 +200000 ekin = 12.3733317169889 | erot = 18.8116130335414 | epot = -128.331355786181 | etot = -97.1464110356508 +201000 ekin = 13.2940290718405 | erot = 15.9786030977858 | epot = -128.411423714828 | etot = -99.1387915452015 +202000 ekin = 13.2038790800745 | erot = 16.1428217321254 | epot = -128.572901959575 | etot = -99.2262011473754 +203000 ekin = 13.6834241382204 | erot = 14.7859534761891 | epot = -128.748093246908 | etot = -100.278715632499 +204000 ekin = 13.4726523769991 | erot = 14.9049225906812 | epot = -128.999005210395 | etot = -100.621430242714 +205000 ekin = 14.312738708907 | erot = 15.6330075134966 | epot = -129.273568080049 | etot = -99.3278218576454 +206000 ekin = 14.9985564010157 | erot = 15.2142768714429 | epot = -129.499986068484 | etot = -99.2871527960254 +207000 ekin = 15.2486951661946 | erot = 13.8132121356488 | epot = -129.843774815407 | etot = -100.781867513563 +208000 ekin = 15.5979820144755 | erot = 12.5704782835112 | epot = -129.908177320465 | etot = -101.739717022479 +209000 ekin = 15.9388640690578 | erot = 12.489018324278 | epot = -130.201081837909 | etot = -101.773199444573 +210000 ekin = 16.8762349462909 | erot = 12.7190509274418 | epot = -131.145026574916 | etot = -101.549740701184 +211000 ekin = 17.4220344404586 | erot = 12.6471677876529 | epot = -132.519387999437 | etot = -102.450185771325 +212000 ekin = 17.9158339611631 | erot = 14.2816709902002 | epot = -133.564060958952 | etot = -101.366556007588 +213000 ekin = 18.6791844656338 | erot = 14.7410608598078 | epot = -134.521756200711 | etot = -101.10151087527 +214000 ekin = 19.3123062163582 | erot = 14.0028524424837 | epot = -135.374158066027 | etot = -102.058999407186 +215000 ekin = 19.4134189144043 | erot = 13.4900891515746 | epot = -135.986326780715 | etot = -103.082818714736 +216000 ekin = 19.8944087115707 | erot = 13.4198267426885 | epot = -136.475272377482 | etot = -103.161036923223 +217000 ekin = 20.3143700135294 | erot = 14.6569915101503 | epot = -136.826129411951 | etot = -101.854767888271 +218000 ekin = 20.5260831833942 | erot = 14.3225070474492 | epot = -136.955719311893 | etot = -102.107129081049 +219000 ekin = 20.0261261099089 | erot = 14.0855117453547 | epot = -137.045898242291 | etot = -102.934260387027 +220000 ekin = 19.5772178023657 | erot = 14.8079025538451 | epot = -137.035690586438 | etot = -102.650570230227 +221000 ekin = 19.0686644538266 | erot = 15.7270830972781 | epot = -136.797883254277 | etot = -102.002135703172 +222000 ekin = 18.2092174924555 | erot = 15.4615482209608 | epot = -136.39657978212 | etot = -102.725814068703 +223000 ekin = 17.9697270507782 | erot = 16.1464066152582 | epot = -135.801551344766 | etot = -101.68541767873 +224000 ekin = 17.7178255154891 | erot = 16.0656630046494 | epot = -135.167568318264 | etot = -101.384079798125 +225000 ekin = 17.3477532062982 | erot = 16.1544999122399 | epot = -134.802495354868 | etot = -101.30024223633 +226000 ekin = 16.6517061779647 | erot = 15.1979683929058 | epot = -134.798630887109 | etot = -102.948956316239 +227000 ekin = 16.5149238351976 | erot = 13.734679973746 | epot = -135.011165815353 | etot = -104.761562006409 +228000 ekin = 16.5975136787034 | erot = 13.5550357367901 | epot = -135.44882457975 | etot = -105.296275164256 +229000 ekin = 16.4664582112495 | erot = 14.2645570036993 | epot = -135.928480049796 | etot = -105.197464834847 +230000 ekin = 16.9589676053995 | erot = 14.4619844215598 | epot = -136.29006123152 | etot = -104.86910920456 +231000 ekin = 17.444530146953 | erot = 16.5760137368524 | epot = -136.464945197664 | etot = -102.444401313858 +232000 ekin = 17.4720797716795 | erot = 13.9037237803607 | epot = -136.377600567084 | etot = -105.001797015044 +233000 ekin = 17.1305119969797 | erot = 12.9940728716144 | epot = -136.045491235421 | etot = -105.920906366826 +234000 ekin = 17.3941720895486 | erot = 12.3971971519277 | epot = -135.524764844421 | etot = -105.733395602945 +235000 ekin = 17.2222918114377 | erot = 11.1795795703929 | epot = -135.112434520214 | etot = -106.710563138383 +236000 ekin = 16.9622450999128 | erot = 11.50173508147 | epot = -134.562992360186 | etot = -106.099012178803 +237000 ekin = 16.5431140101905 | erot = 11.9685358265296 | epot = -133.810906450387 | etot = -105.299256613667 +238000 ekin = 16.5518547445294 | erot = 11.0722705438122 | epot = -133.199095342347 | etot = -105.574970054005 +239000 ekin = 16.2543912576344 | erot = 10.8806497272305 | epot = -132.982555090604 | etot = -105.847514105739 +240000 ekin = 16.0314195713285 | erot = 12.4496344754948 | epot = -133.046699057712 | etot = -104.565645010888 +241000 ekin = 16.1924009690743 | erot = 14.0898563327293 | epot = -133.406445180049 | etot = -103.124187878245 +242000 ekin = 16.3502244599483 | erot = 16.0736417497567 | epot = -133.977527530223 | etot = -101.553661320518 +243000 ekin = 15.8307360625516 | erot = 18.4098416555442 | epot = -134.768966704509 | etot = -100.528388986413 +244000 ekin = 15.5660987903881 | erot = 18.216424446668 | epot = -135.704771720512 | etot = -101.922248483456 +245000 ekin = 15.0206879832057 | erot = 18.3347125890275 | epot = -136.709866936058 | etot = -103.354466363825 +246000 ekin = 14.5983592669302 | erot = 17.2791372467644 | epot = -137.659912920669 | etot = -105.782416406974 +247000 ekin = 14.1389633248416 | erot = 17.8322351386096 | epot = -138.411568752716 | etot = -106.440370289265 +248000 ekin = 14.0556558873111 | erot = 15.6482142940717 | epot = -138.969271581399 | etot = -109.265401400016 +249000 ekin = 13.9871814152265 | erot = 15.1488259769451 | epot = -139.233103913672 | etot = -110.0970965215 +250000 ekin = 13.0889756322674 | erot = 15.0994464326628 | epot = -139.151301578144 | etot = -110.962879513214 +251000 ekin = 13.1265133320355 | erot = 15.1671673579225 | epot = -138.834287785767 | etot = -110.540607095809 +252000 ekin = 13.6807409207044 | erot = 13.5786302525258 | epot = -138.504314451182 | etot = -111.244943277952 +253000 ekin = 13.3626877424682 | erot = 15.9553236397028 | epot = -138.160123882558 | etot = -108.842112500387 +254000 ekin = 13.1819154618248 | erot = 16.8128591383959 | epot = -137.798880274068 | etot = -107.804105673847 +255000 ekin = 13.0646354839786 | erot = 17.1265318147002 | epot = -137.431415416262 | etot = -107.240248117583 +256000 ekin = 12.5455352336142 | erot = 15.0691738093945 | epot = -137.037269359459 | etot = -109.422560316451 +257000 ekin = 12.4610621922096 | erot = 15.3244442994292 | epot = -136.650137111473 | etot = -108.864630619834 +258000 ekin = 13.0934983821441 | erot = 12.7478447445714 | epot = -136.179917609462 | etot = -110.338574482747 +259000 ekin = 13.1927221115934 | erot = 12.3903494092558 | epot = -135.770628179201 | etot = -110.187556658352 +260000 ekin = 13.2941157489993 | erot = 11.22688430765 | epot = -135.451558075777 | etot = -110.930558019128 +261000 ekin = 13.3169193064141 | erot = 10.1699688960191 | epot = -135.237869432726 | etot = -111.750981230293 +262000 ekin = 14.3711228423067 | erot = 10.4503987705639 | epot = -135.113914031243 | etot = -110.292392418373 +263000 ekin = 15.1617681926543 | erot = 9.76935646696164 | epot = -135.118250431521 | etot = -110.187125771906 +264000 ekin = 15.6249686448438 | erot = 9.54663847149783 | epot = -135.300018145263 | etot = -110.128411028921 +265000 ekin = 15.7070435934641 | erot = 9.62497037452938 | epot = -135.636255277972 | etot = -110.304241309979 +266000 ekin = 15.8792704002142 | erot = 11.3471449824637 | epot = -136.133743198173 | etot = -108.907327815495 +267000 ekin = 16.9884321303562 | erot = 11.7427982683644 | epot = -136.655021558832 | etot = -107.923791160112 +268000 ekin = 17.2245327247186 | erot = 13.3186954001273 | epot = -137.191242260107 | etot = -106.648014135262 +269000 ekin = 17.6491304051601 | erot = 14.088257284035 | epot = -137.597464707406 | etot = -105.860077018211 +270000 ekin = 19.0828861152192 | erot = 13.8308394104387 | epot = -137.711801575054 | etot = -104.798076049396 +271000 ekin = 19.7133229003058 | erot = 13.0047824303646 | epot = -137.668061575719 | etot = -104.949956245049 +272000 ekin = 20.1809313158975 | erot = 13.5694407845615 | epot = -137.453986195083 | etot = -103.703614094624 +273000 ekin = 20.5379119616857 | erot = 13.896572634632 | epot = -137.108139763831 | etot = -102.673655167513 +274000 ekin = 19.6672280108431 | erot = 14.0368019105876 | epot = -136.556049686856 | etot = -102.852019765425 +275000 ekin = 19.1151518991178 | erot = 12.9713100474465 | epot = -135.942867662374 | etot = -103.85640571581 +276000 ekin = 18.9644196866248 | erot = 15.1190182514797 | epot = -135.305761696867 | etot = -101.222323758763 +277000 ekin = 18.1790415654528 | erot = 15.6915033365274 | epot = -134.686290990098 | etot = -100.815746088118 +278000 ekin = 17.2302816699807 | erot = 14.5630186482311 | epot = -134.192212791496 | etot = -102.398912473285 +279000 ekin = 16.369908562734 | erot = 13.9908783510267 | epot = -133.797540061325 | etot = -103.436753147565 +280000 ekin = 16.433782481313 | erot = 14.3147528722557 | epot = -133.452962953684 | etot = -102.704427600115 +281000 ekin = 15.8960625121675 | erot = 13.2178776330307 | epot = -133.399396244585 | etot = -104.285456099387 +282000 ekin = 15.548559273272 | erot = 12.8722007360345 | epot = -133.49732624149 | etot = -105.076566232184 +283000 ekin = 15.4150561563309 | erot = 12.3116409770538 | epot = -133.588854787054 | etot = -105.862157653669 +284000 ekin = 15.1964277060974 | erot = 13.3914179429752 | epot = -133.806054668234 | etot = -105.218209019162 +285000 ekin = 15.2489124117006 | erot = 16.4856490647835 | epot = -134.22065384738 | etot = -102.486092370896 +286000 ekin = 15.550747369737 | erot = 18.8796113679636 | epot = -134.69002569583 | etot = -100.259666958129 +287000 ekin = 14.8603292913743 | erot = 18.8135765008557 | epot = -134.998990769646 | etot = -101.325084977416 +288000 ekin = 14.9073867488869 | erot = 20.8515827516646 | epot = -135.209097506634 | etot = -99.4501280060825 +289000 ekin = 14.580042804101 | erot = 19.9269408519653 | epot = -135.262547507993 | etot = -100.755563851926 +290000 ekin = 14.2667577225128 | erot = 18.5576074022871 | epot = -135.14384414274 | etot = -102.31947901794 +291000 ekin = 14.4608493520139 | erot = 17.020989166249 | epot = -135.100140508514 | etot = -103.618301990251 +292000 ekin = 14.3512951121633 | erot = 16.4441072192349 | epot = -135.176730339777 | etot = -104.381328008378 +293000 ekin = 14.4343768380636 | erot = 15.2817002428186 | epot = -135.340148693332 | etot = -105.62407161245 +294000 ekin = 14.7414214511854 | erot = 17.4317969241924 | epot = -135.463496511849 | etot = -103.290278136471 +295000 ekin = 14.8006885026394 | erot = 15.8578506551645 | epot = -135.633228910137 | etot = -104.974689752333 +296000 ekin = 14.9509290304818 | erot = 15.0968130074849 | epot = -135.846814176395 | etot = -105.799072138428 +297000 ekin = 15.3553412489363 | erot = 16.8227270457587 | epot = -135.965779977314 | etot = -103.787711682618 +298000 ekin = 15.7861548470201 | erot = 15.4994205982361 | epot = -135.923798442612 | etot = -104.638222997356 +299000 ekin = 15.3731178851645 | erot = 14.9134030635961 | epot = -135.788540081438 | etot = -105.502019132677 +300000 ekin = 15.1591467758614 | erot = 14.913706960876 | epot = -135.541047558063 | etot = -105.468193821326 +301000 ekin = 15.1397822527051 | erot = 13.8966200648362 | epot = -135.135635625953 | etot = -106.099233308412 +302000 ekin = 15.159623148571 | erot = 14.0664742347814 | epot = -134.731648984919 | etot = -105.505551601567 +303000 ekin = 15.2175218974919 | erot = 13.4462351632379 | epot = -134.411234683939 | etot = -105.747477623209 +304000 ekin = 14.5374568169516 | erot = 11.5234287916082 | epot = -134.106892875677 | etot = -108.046007267117 +305000 ekin = 14.1500393411098 | erot = 11.9173026853239 | epot = -134.047561404168 | etot = -107.980219377735 +306000 ekin = 13.9196264051666 | erot = 11.6457724597909 | epot = -134.132883888331 | etot = -108.567485023374 +307000 ekin = 14.1005702019832 | erot = 12.5077575778325 | epot = -134.434608932883 | etot = -107.826281153068 +308000 ekin = 14.2585019936264 | erot = 15.3958591359035 | epot = -134.946476601929 | etot = -105.2921154724 +309000 ekin = 14.4850692770863 | erot = 14.9402760560304 | epot = -135.555546751183 | etot = -106.130201418066 +310000 ekin = 15.492391653303 | erot = 17.0903447047106 | epot = -136.088841261877 | etot = -103.506104903864 +311000 ekin = 15.3890643243749 | erot = 19.2610528144109 | epot = -136.416623046967 | etot = -101.766505908181 +312000 ekin = 15.2534523734811 | erot = 20.639433925015 | epot = -136.486497272686 | etot = -100.59361097419 +313000 ekin = 15.2642533521526 | erot = 19.4719026755312 | epot = -136.453193514327 | etot = -101.717037486643 +314000 ekin = 15.9088102113763 | erot = 18.1158097744565 | epot = -136.079284445116 | etot = -102.054664459283 +315000 ekin = 16.3317488039196 | erot = 17.8215548717385 | epot = -135.489614657583 | etot = -101.336310981925 +316000 ekin = 16.7127254665424 | erot = 17.0621123809074 | epot = -134.692922956559 | etot = -100.918085109109 +317000 ekin = 17.5082995775713 | erot = 15.454754479648 | epot = -133.709498409164 | etot = -100.746444351945 +318000 ekin = 17.2770894172302 | erot = 15.0009638702678 | epot = -132.809048322747 | etot = -100.530995035249 +319000 ekin = 17.3853813655136 | erot = 14.6635925801312 | epot = -131.945684244476 | etot = -99.8967102988308 +320000 ekin = 18.3081586199625 | erot = 13.8417925858814 | epot = -131.130097913125 | etot = -98.9801467072811 +321000 ekin = 18.7025012020988 | erot = 12.5254510027626 | epot = -130.554557102668 | etot = -99.3266048978071 +322000 ekin = 19.3729234492728 | erot = 14.6496801700427 | epot = -130.267637027781 | etot = -96.2450334084658 +323000 ekin = 19.305884647827 | erot = 15.108631117722 | epot = -130.280223563659 | etot = -95.86570779811 +324000 ekin = 20.1791746601352 | erot = 12.9595357297034 | epot = -130.560819572515 | etot = -97.4221091826763 +325000 ekin = 19.9229721579764 | erot = 12.6937530782134 | epot = -130.854796864401 | etot = -98.2380716282109 +326000 ekin = 20.1494557071319 | erot = 11.2055252329235 | epot = -131.031149467831 | etot = -99.6761685277753 +327000 ekin = 20.1584272008461 | erot = 12.8758025350741 | epot = -131.233681045978 | etot = -98.1994513100582 +328000 ekin = 20.2643855639433 | erot = 14.5928040377303 | epot = -131.292981088156 | etot = -96.435791486482 +329000 ekin = 20.3915092050716 | erot = 13.323391436832 | epot = -131.131824450461 | etot = -97.416923808557 +330000 ekin = 20.2912600284135 | erot = 12.8991717498625 | epot = -130.672767581113 | etot = -97.4823358028366 +331000 ekin = 18.9233901861363 | erot = 12.4977211780143 | epot = -129.925928506111 | etot = -98.5048171419608 +332000 ekin = 17.7836902793254 | erot = 14.8657125217102 | epot = -129.218240818358 | etot = -96.5688380173225 +333000 ekin = 17.2104765267529 | erot = 13.4490686449807 | epot = -128.531401145493 | etot = -97.8718559737597 +334000 ekin = 16.2590845220449 | erot = 13.9850453847657 | epot = -128.188656013223 | etot = -97.9445261064122 +335000 ekin = 15.9740258843418 | erot = 15.2587829777059 | epot = -128.194625469078 | etot = -96.9618166070303 +336000 ekin = 16.0871088550339 | erot = 15.9231026554215 | epot = -128.442662404935 | etot = -96.4324508944797 +337000 ekin = 15.4081060894536 | erot = 18.6510765846712 | epot = -129.029581276312 | etot = -94.9703986021868 +338000 ekin = 14.9084404652835 | erot = 18.5521822060606 | epot = -129.67002053088 | etot = -96.209397859536 +339000 ekin = 14.2887751325506 | erot = 18.3637986948568 | epot = -130.377076219122 | etot = -97.7245023917149 +340000 ekin = 14.8657804006019 | erot = 17.7641504172419 | epot = -131.02063068338 | etot = -98.3906998655363 +341000 ekin = 14.8960466933512 | erot = 17.2892865665249 | epot = -131.496204140598 | etot = -99.3108708807218 +342000 ekin = 15.0156852076313 | erot = 16.8226002620008 | epot = -131.849716442671 | etot = -100.011430973038 +343000 ekin = 14.829880784036 | erot = 16.2291852975375 | epot = -132.272502245046 | etot = -101.213436163473 +344000 ekin = 15.461309073626 | erot = 16.6968933814696 | epot = -132.490462225244 | etot = -100.332259770148 +345000 ekin = 16.4175355377691 | erot = 16.5679997852715 | epot = -132.518100798509 | etot = -99.5325654754687 +346000 ekin = 16.7873544963258 | erot = 13.9089222946379 | epot = -132.494362386097 | etot = -101.798085595133 +347000 ekin = 17.5341944625862 | erot = 14.8988271783669 | epot = -132.643299258145 | etot = -100.210277617192 +348000 ekin = 17.7040765279244 | erot = 16.3501560162002 | epot = -132.679901962864 | etot = -98.6256694187397 +349000 ekin = 18.6732345768778 | erot = 16.6988217905427 | epot = -132.625569643541 | etot = -97.2535132761207 +350000 ekin = 18.4130575315697 | erot = 17.096873206343 | epot = -132.463584372258 | etot = -96.9536536343456 +351000 ekin = 18.4327090823276 | erot = 15.202701456387 | epot = -132.460712631495 | etot = -98.8253020927801 +352000 ekin = 18.5786729672979 | erot = 13.1442948374853 | epot = -132.422025658642 | etot = -100.699057853859 +353000 ekin = 18.3167584321581 | erot = 13.5377327815225 | epot = -132.307592865039 | etot = -100.453101651358 +354000 ekin = 18.1047840391406 | erot = 13.5953436553486 | epot = -132.195846272543 | etot = -100.495718578054 +355000 ekin = 18.1986897792976 | erot = 13.5583564256669 | epot = -132.091108805341 | etot = -100.334062600376 +356000 ekin = 18.3907444230833 | erot = 13.2933159759753 | epot = -132.00073429578 | etot = -100.316673896722 +357000 ekin = 18.228074400546 | erot = 14.265637563401 | epot = -131.856932329748 | etot = -99.3632203658011 +358000 ekin = 18.905942614608 | erot = 16.1142874028293 | epot = -131.849628069353 | etot = -96.8293980519153 +359000 ekin = 18.8676526001794 | erot = 16.6138177795695 | epot = -131.891754625532 | etot = -96.4102842457828 +360000 ekin = 18.7099054939284 | erot = 15.3718802743092 | epot = -131.997021147589 | etot = -97.9152353793512 +361000 ekin = 18.4905666675549 | erot = 17.3995560989326 | epot = -132.031349470221 | etot = -96.1412267037338 +362000 ekin = 18.1855970132715 | erot = 17.942912738158 | epot = -132.011645615621 | etot = -95.8831358641914 +363000 ekin = 18.2338378875984 | erot = 17.7801397977108 | epot = -131.858096991963 | etot = -95.8441193066534 +364000 ekin = 17.7535711043704 | erot = 18.8250835249016 | epot = -131.66069608376 | etot = -95.0820414544875 +365000 ekin = 17.3695156905276 | erot = 17.9883441026839 | epot = -131.364026405965 | etot = -96.006166612754 +366000 ekin = 16.9850573956501 | erot = 16.6067085347191 | epot = -130.892399012665 | etot = -97.3006330822961 +367000 ekin = 15.997392244026 | erot = 14.7885107777799 | epot = -130.541890303735 | etot = -99.7559872819289 +368000 ekin = 15.8563119798033 | erot = 15.0425885910495 | epot = -130.433580819971 | etot = -99.5346802491183 +369000 ekin = 15.3277171500825 | erot = 12.7447003449411 | epot = -130.381445733827 | etot = -102.309028238804 +370000 ekin = 14.7095470896123 | erot = 13.0656296157977 | epot = -130.483012980666 | etot = -102.707836275256 +371000 ekin = 14.0759895035629 | erot = 14.1359591379551 | epot = -130.384112296464 | etot = -102.172163654946 +372000 ekin = 14.0274743219116 | erot = 11.5530950019089 | epot = -130.161328386178 | etot = -104.580759062357 +373000 ekin = 13.2735786074107 | erot = 11.7624698283845 | epot = -129.929770447592 | etot = -104.893722011797 +374000 ekin = 12.5703680081111 | erot = 14.4470952413483 | epot = -129.713420572473 | etot = -102.695957323014 +375000 ekin = 12.5023514450046 | erot = 15.8497938518021 | epot = -129.637706135675 | etot = -101.285560838869 +376000 ekin = 12.0221432627941 | erot = 17.5431672416675 | epot = -129.715548310157 | etot = -100.150237805695 +377000 ekin = 11.7237507704746 | erot = 18.4106449767234 | epot = -129.779086106179 | etot = -99.6446903589815 +378000 ekin = 11.0789972070929 | erot = 17.5195452694909 | epot = -129.895108316626 | etot = -101.296565840043 +379000 ekin = 10.791187345069 | erot = 17.2671980167644 | epot = -129.974216175833 | etot = -101.915830814 +380000 ekin = 10.3303845891398 | erot = 19.7350662610716 | epot = -129.985033641003 | etot = -99.9195827907913 +381000 ekin = 10.6501452347105 | erot = 17.9096333905339 | epot = -130.048148553028 | etot = -101.488369927783 +382000 ekin = 10.8437625928638 | erot = 19.6245357971332 | epot = -130.162960896156 | etot = -99.6946625061586 +383000 ekin = 11.3542531169641 | erot = 19.2079982598655 | epot = -130.251228617436 | etot = -99.6889772406066 +384000 ekin = 11.0272904963054 | erot = 18.6311518814503 | epot = -129.943258464192 | etot = -100.284816086437 +385000 ekin = 11.4771222018941 | erot = 17.1360629774048 | epot = -129.430781333483 | etot = -100.817596154184 +386000 ekin = 12.4376078364946 | erot = 14.6619087078055 | epot = -130.047233050888 | etot = -102.947716506588 +387000 ekin = 12.8153361806634 | erot = 15.3926488614594 | epot = -130.959137626804 | etot = -102.751152584681 +388000 ekin = 13.1378115586545 | erot = 15.8470409404985 | epot = -131.544384429979 | etot = -102.559531930826 +389000 ekin = 13.1350510873651 | erot = 15.808281971926 | epot = -132.065057931578 | etot = -103.121724872287 +390000 ekin = 13.3617719743925 | erot = 16.6918377695317 | epot = -132.580573672771 | etot = -102.526963928847 +391000 ekin = 13.5851369990731 | erot = 15.4004538175445 | epot = -133.044781890658 | etot = -104.059191074041 +392000 ekin = 13.4438982626802 | erot = 14.1857107746609 | epot = -133.309825877743 | etot = -105.680216840402 +393000 ekin = 14.3296801723329 | erot = 13.6901426487985 | epot = -133.547799958499 | etot = -105.527977137368 +394000 ekin = 14.2177717751005 | erot = 12.0786990382449 | epot = -133.641139399124 | etot = -107.344668585779 +395000 ekin = 14.0616425604673 | erot = 12.7471805398942 | epot = -133.908782967968 | etot = -107.099959867607 +396000 ekin = 14.1032172942454 | erot = 14.0283872031366 | epot = -134.074906003737 | etot = -105.943301506355 +397000 ekin = 13.8378437478735 | erot = 14.2359696883988 | epot = -134.163422059715 | etot = -106.089608623443 +398000 ekin = 13.5940545581343 | erot = 14.6507863495143 | epot = -134.074310654568 | etot = -105.82946974692 +399000 ekin = 13.3759242523696 | erot = 13.1356112226362 | epot = -133.887986258004 | etot = -107.376450782998 +400000 ekin = 13.2095793005716 | erot = 12.5790429567952 | epot = -133.576623692892 | etot = -107.788001435525 +401000 ekin = 13.0396921424937 | erot = 12.2222140410468 | epot = -133.239411997493 | etot = -107.977505813952 +402000 ekin = 12.9124676200662 | erot = 12.802771887062 | epot = -132.749760635641 | etot = -107.034521128513 +403000 ekin = 13.6179554188645 | erot = 13.0476775850248 | epot = -132.374859479026 | etot = -105.709226475137 +404000 ekin = 13.9894231701241 | erot = 12.5074913311586 | epot = -132.071111245917 | etot = -105.574196744634 +405000 ekin = 14.5489181812674 | erot = 11.634731946324 | epot = -131.925777405071 | etot = -105.742127277479 +406000 ekin = 14.976727696514 | erot = 10.9961892206581 | epot = -131.890965998628 | etot = -105.918049081456 +407000 ekin = 14.7146600327761 | erot = 11.6658057798981 | epot = -131.87989514807 | etot = -105.499429335395 +408000 ekin = 15.9530558009153 | erot = 13.4701962947535 | epot = -131.991523588142 | etot = -102.568271492473 +409000 ekin = 15.8818880911976 | erot = 14.1597558336122 | epot = -131.939714559954 | etot = -101.898070635144 +410000 ekin = 15.81619586303 | erot = 14.0248035740244 | epot = -131.84757648489 | etot = -102.006577047836 +411000 ekin = 15.9025579383179 | erot = 13.3878786896913 | epot = -131.767259935917 | etot = -102.476823307908 +412000 ekin = 16.2083664349041 | erot = 12.276906139516 | epot = -131.672975695472 | etot = -103.187703121052 +413000 ekin = 17.4022750179687 | erot = 12.5891828631102 | epot = -131.587541886629 | etot = -101.59608400555 +414000 ekin = 17.6851004318575 | erot = 11.9592267254818 | epot = -131.583004895796 | etot = -101.938677738457 +415000 ekin = 17.5336471811434 | erot = 12.8184792185166 | epot = -131.704230153421 | etot = -101.352103753761 +416000 ekin = 17.9668105672965 | erot = 13.7108633385326 | epot = -132.037460565773 | etot = -100.359786659944 +417000 ekin = 17.8399648024649 | erot = 14.2203301850684 | epot = -132.426256244686 | etot = -100.365961257153 +418000 ekin = 17.4373266510266 | erot = 15.5396524051407 | epot = -132.754253958411 | etot = -99.7772749022435 +419000 ekin = 18.0205796450897 | erot = 15.3126889659148 | epot = -133.005735986312 | etot = -99.672467375307 +420000 ekin = 18.5794007469783 | erot = 13.0784072360516 | epot = -133.261233710656 | etot = -101.603425727626 +421000 ekin = 18.4757093355527 | erot = 14.9535208579566 | epot = -133.799291639828 | etot = -100.370061446318 +422000 ekin = 19.2487771494885 | erot = 16.268026050742 | epot = -134.536311090174 | etot = -99.0195078899435 +423000 ekin = 19.710846898957 | erot = 15.0015583081186 | epot = -135.119946009976 | etot = -100.4075408029 +424000 ekin = 20.1011764905376 | erot = 13.9954970565913 | epot = -135.493941644932 | etot = -101.397268097803 +425000 ekin = 20.4927709508711 | erot = 12.7359618472531 | epot = -135.644203458846 | etot = -102.415470660721 +426000 ekin = 20.2344431180808 | erot = 12.4974029807555 | epot = -135.682241584656 | etot = -102.95039548582 +427000 ekin = 20.20892349886 | erot = 12.4896758256051 | epot = -135.651436139498 | etot = -102.952836815033 +428000 ekin = 19.7621890963077 | erot = 12.1541092473208 | epot = -135.687038886783 | etot = -103.770740543154 +429000 ekin = 19.8396272648528 | erot = 13.6427748903784 | epot = -135.721716464191 | etot = -102.23931430896 +430000 ekin = 19.1242728130447 | erot = 13.3933193323844 | epot = -135.663972003042 | etot = -103.146379857613 +431000 ekin = 19.1762831784107 | erot = 12.6020570852289 | epot = -135.522194472845 | etot = -103.743854209205 +432000 ekin = 18.2266115891595 | erot = 12.6834992627955 | epot = -135.36090839296 | etot = -104.450797541005 +433000 ekin = 18.1788501350975 | erot = 12.6590600202183 | epot = -135.284447049825 | etot = -104.446536894509 +434000 ekin = 17.720384648689 | erot = 12.2966448579521 | epot = -135.171510962613 | etot = -105.154481455972 +435000 ekin = 17.5311827306758 | erot = 13.5626215409125 | epot = -135.015208240923 | etot = -103.921403969335 +436000 ekin = 16.4711775181156 | erot = 12.8102827557078 | epot = -134.842179935764 | etot = -105.560719661941 +437000 ekin = 15.4657901044588 | erot = 10.80418591292 | epot = -134.709837955315 | etot = -108.439861937937 +438000 ekin = 15.2386769334434 | erot = 12.0324207051325 | epot = -134.707049527887 | etot = -107.435951889311 +439000 ekin = 15.0935841802307 | erot = 13.0754089066331 | epot = -134.836060039942 | etot = -106.667066953078 +440000 ekin = 14.3360038839268 | erot = 14.291563980863 | epot = -134.988119560412 | etot = -106.360551695622 +441000 ekin = 14.2694626093034 | erot = 13.1679327831247 | epot = -135.087990978588 | etot = -107.65059558616 +442000 ekin = 13.9397245181093 | erot = 13.5878148151393 | epot = -135.27763911375 | etot = -107.750099780502 +443000 ekin = 13.6891873480654 | erot = 12.7391553909139 | epot = -135.564786299035 | etot = -109.136443560056 +444000 ekin = 13.3446443464529 | erot = 13.499236365613 | epot = -135.849809317035 | etot = -109.005928604969 +445000 ekin = 13.6875995140372 | erot = 13.2030900365622 | epot = -136.086843695633 | etot = -109.196154145034 +446000 ekin = 13.7510820507316 | erot = 13.7935955897445 | epot = -136.319424424693 | etot = -108.774746784217 +447000 ekin = 13.9536756645579 | erot = 12.6323777770505 | epot = -136.507693431303 | etot = -109.921639989694 +448000 ekin = 13.827548811272 | erot = 11.285056587657 | epot = -136.608608530592 | etot = -111.496003131663 +449000 ekin = 14.9136066480825 | erot = 12.7726370410636 | epot = -136.711695112838 | etot = -109.025451423692 +450000 ekin = 15.3130329071512 | erot = 12.937348088392 | epot = -136.734120986225 | etot = -108.483739990681 +451000 ekin = 15.301302701309 | erot = 14.8417359986012 | epot = -136.867644105403 | etot = -106.724605405493 +452000 ekin = 15.3991468229934 | erot = 16.1597910131671 | epot = -136.947934830867 | etot = -105.388996994706 +453000 ekin = 15.3544337424077 | erot = 14.4343236069841 | epot = -136.960688535188 | etot = -107.171931185796 +454000 ekin = 15.9488000063485 | erot = 12.9304684614664 | epot = -136.856618010944 | etot = -107.977349543129 +455000 ekin = 15.2922715833283 | erot = 14.486121405257 | epot = -136.770277576782 | etot = -106.991884588196 +456000 ekin = 16.1315234476418 | erot = 14.4187765377405 | epot = -136.76890079148 | etot = -106.218600806097 +457000 ekin = 15.9303613769982 | erot = 13.9233688633883 | epot = -136.927755091366 | etot = -107.07402485098 +458000 ekin = 16.7129528959658 | erot = 12.4702904353342 | epot = -137.053260145678 | etot = -107.870016814378 +459000 ekin = 17.1862391955335 | erot = 12.622579403626 | epot = -137.11674220014 | etot = -107.30792360098 +460000 ekin = 16.7474694887743 | erot = 11.4402733756922 | epot = -137.064789703783 | etot = -108.877046839317 +461000 ekin = 16.3707132234329 | erot = 11.9667807483365 | epot = -136.909114896434 | etot = -108.571620924665 +462000 ekin = 16.057050749257 | erot = 11.071055260652 | epot = -136.760977151544 | etot = -109.632871141635 +463000 ekin = 15.9960445636137 | erot = 10.2608114523641 | epot = -136.645584443945 | etot = -110.388728427967 +464000 ekin = 15.9839199462213 | erot = 10.8607695443336 | epot = -136.533700257303 | etot = -109.689010766748 +465000 ekin = 16.2497389586414 | erot = 10.5313175008318 | epot = -136.422141283632 | etot = -109.641084824158 +466000 ekin = 16.4518159227467 | erot = 8.66003642684213 | epot = -136.240386445842 | etot = -111.128534096253 +467000 ekin = 16.100799974088 | erot = 8.85502090217157 | epot = -135.945676273344 | etot = -110.989855397085 +468000 ekin = 15.1757358310978 | erot = 8.75786767066468 | epot = -135.561277287738 | etot = -111.627673785976 +469000 ekin = 15.3336805141778 | erot = 10.294151576367 | epot = -135.258770009998 | etot = -109.630937919453 +470000 ekin = 15.1416986121053 | erot = 8.28861239898659 | epot = -134.943369066082 | etot = -111.51305805499 +471000 ekin = 15.0808434941798 | erot = 9.35823693722223 | epot = -134.657084844574 | etot = -110.218004413172 +472000 ekin = 14.8199031521034 | erot = 9.75538519900261 | epot = -134.368392289563 | etot = -109.793103938457 +473000 ekin = 14.4399928658261 | erot = 11.1636383462408 | epot = -134.206329135161 | etot = -108.602697923094 +474000 ekin = 14.935676186505 | erot = 12.4931115595082 | epot = -134.145148601937 | etot = -106.716360855924 +475000 ekin = 14.6384685751387 | erot = 11.0850165170751 | epot = -134.221735909125 | etot = -108.498250816911 +476000 ekin = 13.9153709379498 | erot = 12.0827855450883 | epot = -134.469586713931 | etot = -108.471430230893 +477000 ekin = 14.6563896342164 | erot = 12.0460213856471 | epot = -134.829702895449 | etot = -108.127291875586 +478000 ekin = 14.3931715088047 | erot = 14.4906569380074 | epot = -135.139673364882 | etot = -106.25584491807 +479000 ekin = 13.8400742131686 | erot = 13.8710649509623 | epot = -135.382131827147 | etot = -107.670992663016 +480000 ekin = 14.0424905732934 | erot = 14.0689887089952 | epot = -135.588748807054 | etot = -107.477269524765 +481000 ekin = 13.6170227455239 | erot = 13.1439295606646 | epot = -135.69134424373 | etot = -108.930391937541 +482000 ekin = 13.8439473766551 | erot = 14.4045116666526 | epot = -135.770512223603 | etot = -107.522053180295 +483000 ekin = 13.5424118445011 | erot = 15.2738244947149 | epot = -135.761995151043 | etot = -106.945758811827 +484000 ekin = 14.1849101922232 | erot = 15.8666757145785 | epot = -135.575970226919 | etot = -105.524384320117 +485000 ekin = 14.195940956825 | erot = 15.6114816494057 | epot = -135.39877590756 | etot = -105.591353301329 +486000 ekin = 13.9111457593459 | erot = 14.7215876222303 | epot = -135.223040470219 | etot = -106.590307088643 +487000 ekin = 12.9992191510958 | erot = 16.0593366085531 | epot = -135.161251042679 | etot = -106.10269528303 +488000 ekin = 12.6168795173545 | erot = 15.220417466404 | epot = -135.112432961673 | etot = -107.275135977914 +489000 ekin = 13.201759570014 | erot = 15.5867132105965 | epot = -135.074404157315 | etot = -106.285931376705 +490000 ekin = 13.2265885469164 | erot = 13.3100611495396 | epot = -134.568930622594 | etot = -108.032280926138 +491000 ekin = 13.5709245520791 | erot = 11.2379321911317 | epot = -133.759906399328 | etot = -108.951049656117 +492000 ekin = 15.1091749804628 | erot = 11.7194529548775 | epot = -133.655474302235 | etot = -106.826846366895 +493000 ekin = 16.2076959760405 | erot = 12.441837078746 | epot = -134.249886628433 | etot = -105.600353573647 +494000 ekin = 16.6484098740154 | erot = 10.9573285365692 | epot = -134.403715395303 | etot = -106.797976984718 +495000 ekin = 16.5025641778354 | erot = 10.3597875757963 | epot = -134.308352870214 | etot = -107.446001116582 +496000 ekin = 16.9766321377782 | erot = 9.35188747914268 | epot = -134.281373463348 | etot = -107.952853846427 +497000 ekin = 16.078651039206 | erot = 10.3949908356289 | epot = -134.223609434181 | etot = -107.749967559347 +498000 ekin = 15.6772701233096 | erot = 11.8315398449411 | epot = -134.244125085288 | etot = -106.735315117037 +499000 ekin = 15.7882815478804 | erot = 13.6372268111213 | epot = -134.289867732572 | etot = -104.86435937357 +500000 ekin = 15.6419277561492 | erot = 13.3617656571946 | epot = -134.377671866557 | etot = -105.373978453214 +501000 ekin = 15.4257894818581 | erot = 15.21161110053 | epot = -134.484904618377 | etot = -103.847504035988 +502000 ekin = 15.3486659157681 | erot = 15.4855204602635 | epot = -134.581746159061 | etot = -103.747559783029 +503000 ekin = 16.0150000243146 | erot = 15.3699470263174 | epot = -134.643201434117 | etot = -103.258254383485 +504000 ekin = 16.1490322325749 | erot = 15.6846837800625 | epot = -134.388203436914 | etot = -102.554487424276 +505000 ekin = 16.7723260928518 | erot = 14.0444994484244 | epot = -133.964626020725 | etot = -103.147800479449 +506000 ekin = 16.4475237902167 | erot = 13.5971228003138 | epot = -133.629606075219 | etot = -103.584959484689 +507000 ekin = 16.5024238998181 | erot = 12.429540490011 | epot = -133.299502045104 | etot = -104.367537655275 +508000 ekin = 16.3169089606643 | erot = 13.3198009459649 | epot = -133.005026942353 | etot = -103.368317035724 +509000 ekin = 16.6164955497601 | erot = 14.4826644625662 | epot = -132.746126116551 | etot = -101.646966104225 +510000 ekin = 16.1209406991229 | erot = 13.7477413055598 | epot = -132.592852521091 | etot = -102.724170516408 +511000 ekin = 15.6091977614599 | erot = 13.8436628675437 | epot = -132.380877927575 | etot = -102.928017298572 +512000 ekin = 15.6596479673297 | erot = 12.9299515573588 | epot = -132.048855483892 | etot = -103.459255959204 +513000 ekin = 15.6707994531395 | erot = 13.5959910505632 | epot = -131.731147580255 | etot = -102.464357076552 +514000 ekin = 15.6264137878191 | erot = 14.3727983536369 | epot = -131.520236647057 | etot = -101.521024505601 +515000 ekin = 14.4146997050622 | erot = 15.0596594316434 | epot = -131.342225044141 | etot = -101.867865907436 +516000 ekin = 14.9555651275164 | erot = 16.623536869884 | epot = -130.964505322647 | etot = -99.3854033252465 +517000 ekin = 14.8906196334375 | erot = 15.5851664164921 | epot = -130.510208206423 | etot = -100.034422156494 +518000 ekin = 14.3416366159403 | erot = 15.5365067560293 | epot = -130.130994049642 | etot = -100.252850677672 +519000 ekin = 13.7572803913558 | erot = 13.6198602780253 | epot = -129.803290384483 | etot = -102.426149715102 +520000 ekin = 13.5689181041519 | erot = 13.681926699745 | epot = -129.450948259648 | etot = -102.200103455751 +521000 ekin = 13.4082068826809 | erot = 14.1274743169116 | epot = -129.208824571097 | etot = -101.673143371504 +522000 ekin = 14.0315761677748 | erot = 14.1153864915646 | epot = -129.153644705208 | etot = -101.006682045869 +523000 ekin = 14.166597113974 | erot = 12.7207551535532 | epot = -129.405656319294 | etot = -102.518304051766 +524000 ekin = 14.8887229346385 | erot = 13.3588377354723 | epot = -129.865664477682 | etot = -101.618103807571 +525000 ekin = 14.688902281872 | erot = 14.9972172935593 | epot = -130.367047855264 | etot = -100.680928279832 +526000 ekin = 14.8363870564648 | erot = 15.4274874416849 | epot = -130.737233349362 | etot = -100.473358851212 +527000 ekin = 15.2869545670686 | erot = 16.1904831046063 | epot = -131.085990612593 | etot = -99.6085529409177 +528000 ekin = 15.2918013581306 | erot = 16.5067056449313 | epot = -131.451788517536 | etot = -99.6532815144741 +529000 ekin = 14.8678046515922 | erot = 17.291651478174 | epot = -131.723891935077 | etot = -99.5644358053108 +530000 ekin = 15.2573279172882 | erot = 20.5735211144431 | epot = -131.892883532099 | etot = -96.0620345003679 +531000 ekin = 15.6180440994647 | erot = 20.3297963054759 | epot = -132.105039828192 | etot = -96.157199423251 +532000 ekin = 15.7576388597626 | erot = 19.385030015024 | epot = -132.470818857238 | etot = -97.3281499824516 +533000 ekin = 15.8706341627548 | erot = 18.6066906708007 | epot = -132.905264850299 | etot = -98.4279400167437 +534000 ekin = 15.3696535565231 | erot = 20.3101666824023 | epot = -133.506233176794 | etot = -97.8264129378684 +535000 ekin = 15.2002473385359 | erot = 20.7831933548962 | epot = -134.11565174357 | etot = -98.1322110501384 +536000 ekin = 15.1615571330119 | erot = 20.1952257505014 | epot = -134.713251892966 | etot = -99.3564690094531 +537000 ekin = 14.9999277554404 | erot = 20.8390703164538 | epot = -135.462424885782 | etot = -99.6234268138877 +538000 ekin = 15.2115436578884 | erot = 22.3424857038856 | epot = -136.279383530687 | etot = -98.7253541689125 +539000 ekin = 15.386866594686 | erot = 22.69624463026 | epot = -136.979522583157 | etot = -98.8964113582114 +540000 ekin = 14.9545130224662 | erot = 22.6718649747582 | epot = -136.975604226613 | etot = -99.3492262293885 +541000 ekin = 14.7052299608299 | erot = 20.8759766501206 | epot = -136.170699327884 | etot = -100.589492716934 +542000 ekin = 15.4627037134851 | erot = 18.9043634730505 | epot = -136.392086463158 | etot = -102.025019276622 +543000 ekin = 15.7339524861005 | erot = 18.278149011262 | epot = -137.617204947251 | etot = -103.605103449888 +544000 ekin = 16.4706711523584 | erot = 16.4296713716256 | epot = -138.254480342312 | etot = -105.354137818328 +545000 ekin = 16.5610113459295 | erot = 17.2785208493854 | epot = -138.339071018101 | etot = -104.499538822786 +546000 ekin = 16.5789197609368 | erot = 15.1504740634871 | epot = -138.313871915051 | etot = -106.584478090627 +547000 ekin = 16.7878570141239 | erot = 14.7267570932877 | epot = -138.142446983588 | etot = -106.627832876176 +548000 ekin = 16.6455858796663 | erot = 16.6956992651407 | epot = -137.853579013093 | etot = -104.512293868286 +549000 ekin = 16.4197155196691 | erot = 16.1951837028797 | epot = -137.47646138011 | etot = -104.861562157561 +550000 ekin = 16.0121780135926 | erot = 16.5563179618333 | epot = -137.001885168841 | etot = -104.433389193415 +551000 ekin = 15.7084668677551 | erot = 16.9496657427157 | epot = -136.432267850723 | etot = -103.774135240252 +552000 ekin = 15.8326822462472 | erot = 17.1645099805633 | epot = -135.769947950372 | etot = -102.772755723561 +553000 ekin = 15.5762449855294 | erot = 14.9351507169072 | epot = -134.949512056203 | etot = -104.438116353766 +554000 ekin = 15.2061720137279 | erot = 14.6141329679615 | epot = -134.235489211813 | etot = -104.415184230123 +555000 ekin = 14.8324273580499 | erot = 14.4249898884469 | epot = -133.547214238345 | etot = -104.289796991849 +556000 ekin = 14.5316030200092 | erot = 14.6505308104098 | epot = -132.899169936009 | etot = -103.71703610559 +557000 ekin = 14.0459856506802 | erot = 14.0161608645567 | epot = -132.386383041322 | etot = -104.324236526085 +558000 ekin = 13.7020140248454 | erot = 14.782028582676 | epot = -131.910334835384 | etot = -103.426292227863 +559000 ekin = 13.7432172213168 | erot = 14.5379288254006 | epot = -131.411435046497 | etot = -103.130288999779 +560000 ekin = 13.5764218212111 | erot = 13.2381632256738 | epot = -130.994489577413 | etot = -104.179904530529 +561000 ekin = 13.6694726081568 | erot = 12.6384801319582 | epot = -130.581065186663 | etot = -104.273112446548 +562000 ekin = 13.0725079305121 | erot = 14.7244789763498 | epot = -130.498504712296 | etot = -102.701517805434 +563000 ekin = 13.4441169709271 | erot = 14.3755753345078 | epot = -130.583300492981 | etot = -102.763608187546 +564000 ekin = 14.3355089861334 | erot = 13.3790453196086 | epot = -130.804412145375 | etot = -103.089857839633 +565000 ekin = 14.6463307763696 | erot = 13.5486951094224 | epot = -131.204065969761 | etot = -103.009040083968 +566000 ekin = 14.3164808224567 | erot = 13.1814841428168 | epot = -131.597877349356 | etot = -104.099912384082 +567000 ekin = 14.5801374605908 | erot = 12.6017253683148 | epot = -131.986438794862 | etot = -104.804575965956 +568000 ekin = 14.4596416689885 | erot = 13.0421302262916 | epot = -132.231847146029 | etot = -104.730075250749 +569000 ekin = 14.393036553157 | erot = 12.5269341604941 | epot = -132.421675425711 | etot = -105.50170471206 +570000 ekin = 13.7030235038524 | erot = 12.2078817020517 | epot = -132.56865427436 | etot = -106.657749068456 +571000 ekin = 14.1650035664346 | erot = 12.2664973696732 | epot = -132.662283950982 | etot = -106.230783014874 +572000 ekin = 13.80817038309 | erot = 15.4383237311916 | epot = -132.642462945806 | etot = -103.395968831524 +573000 ekin = 13.7312113229557 | erot = 13.7697915123458 | epot = -132.501933226632 | etot = -105.00093039133 +574000 ekin = 13.2327575645112 | erot = 13.9844401957313 | epot = -132.336703603402 | etot = -105.11950584316 +575000 ekin = 13.8802071791623 | erot = 12.7631149758893 | epot = -132.105424543308 | etot = -105.462102388256 +576000 ekin = 14.2841183967677 | erot = 12.8966359591139 | epot = -131.811456667571 | etot = -104.63070231169 +577000 ekin = 13.955392583855 | erot = 11.5459823908892 | epot = -131.541549476664 | etot = -106.04017450192 +578000 ekin = 12.9003719500766 | erot = 11.5907900539213 | epot = -131.283674188775 | etot = -106.792512184777 +579000 ekin = 12.5310866104434 | erot = 11.5216820056368 | epot = -130.98539489617 | etot = -106.932626280089 +580000 ekin = 11.8973995685346 | erot = 11.6553088676291 | epot = -130.646310809283 | etot = -107.093602373119 +581000 ekin = 11.7065186885648 | erot = 11.869388389168 | epot = -130.358427822785 | etot = -106.782520745052 +582000 ekin = 11.0914180718352 | erot = 11.3567488184505 | epot = -130.22758086689 | etot = -107.779413976605 +583000 ekin = 10.2506360999176 | erot = 11.7568857204028 | epot = -130.336040517298 | etot = -108.328518696977 +584000 ekin = 10.1601197978661 | erot = 10.9760836192065 | epot = -130.620163191849 | etot = -109.483959774776 +585000 ekin = 10.4034716853605 | erot = 12.1580330986388 | epot = -131.093630730313 | etot = -108.532125946314 +586000 ekin = 10.3456966546715 | erot = 10.9642773747521 | epot = -131.662529259606 | etot = -110.352555230183 +587000 ekin = 10.1101055033411 | erot = 12.2604221492255 | epot = -132.202061141041 | etot = -109.831533488475 +588000 ekin = 10.8550854785802 | erot = 12.1180835063843 | epot = -132.721338026939 | etot = -109.748169041974 +589000 ekin = 10.4838288102523 | erot = 12.4652186764336 | epot = -133.094533075413 | etot = -110.145485588727 +590000 ekin = 10.2708605727086 | erot = 12.0832199140329 | epot = -133.373241152813 | etot = -111.019160666072 +591000 ekin = 10.5461874611445 | erot = 13.1100448360533 | epot = -133.560319943383 | etot = -109.904087646185 +592000 ekin = 10.3683190472224 | erot = 13.8143658675337 | epot = -133.721970598625 | etot = -109.539285683869 +593000 ekin = 10.3963603270053 | erot = 14.0225276294655 | epot = -133.713364164402 | etot = -109.294476207931 +594000 ekin = 10.3885184551674 | erot = 11.8366624994157 | epot = -133.432214935383 | etot = -111.207033980799 +595000 ekin = 10.8901100347939 | erot = 12.7293674296796 | epot = -133.490144522074 | etot = -109.870667057601 +596000 ekin = 11.2395722555263 | erot = 13.2248327342833 | epot = -133.796673156416 | etot = -109.332268166606 +597000 ekin = 11.0753436447356 | erot = 13.2536125837525 | epot = -133.948486901648 | etot = -109.619530673159 +598000 ekin = 11.3295624496026 | erot = 14.4195031759415 | epot = -133.954880324906 | etot = -108.205814699362 +599000 ekin = 11.331046112778 | erot = 15.4881855975619 | epot = -134.083362573079 | etot = -107.264130862739 +600000 ekin = 11.787907714726 | erot = 16.2359247840996 | epot = -134.420698276021 | etot = -106.396865777195 +601000 ekin = 11.0674547947287 | erot = 17.1991417694205 | epot = -134.739702452331 | etot = -106.473105888182 +602000 ekin = 11.0658520666972 | erot = 17.8370750074243 | epot = -135.079186592698 | etot = -106.176259518577 +603000 ekin = 11.123025232225 | erot = 16.6582984609292 | epot = -135.353147132872 | etot = -107.571823439718 +604000 ekin = 11.0624256310746 | erot = 17.669693596944 | epot = -135.471225799491 | etot = -106.739106571472 +605000 ekin = 11.3655531984221 | erot = 16.8851075345015 | epot = -135.342771432833 | etot = -107.092110699909 +606000 ekin = 11.790361471117 | erot = 14.5486847318163 | epot = -134.887938817663 | etot = -108.54889261473 +607000 ekin = 11.9947476941859 | erot = 14.6413174773056 | epot = -134.171826699456 | etot = -107.535761527964 +608000 ekin = 12.6872570248572 | erot = 13.7892560118068 | epot = -133.234735764685 | etot = -106.758222728021 +609000 ekin = 12.2978389537806 | erot = 12.6216102709477 | epot = -132.338952096986 | etot = -107.419502872258 +610000 ekin = 12.9319596688048 | erot = 12.8528160105898 | epot = -131.595816421921 | etot = -105.811040742526 +611000 ekin = 13.403950451031 | erot = 14.5703491939065 | epot = -131.024347032422 | etot = -103.050047387485 +612000 ekin = 13.921720677335 | erot = 14.5312432623672 | epot = -130.66128472498 | etot = -102.208320785278 +613000 ekin = 14.8335676341184 | erot = 12.1892650746368 | epot = -130.57911763963 | etot = -103.556284930875 +614000 ekin = 15.6973748522454 | erot = 10.612671055615 | epot = -130.733946081241 | etot = -104.423900173381 +615000 ekin = 16.5193269330944 | erot = 10.4111060862413 | epot = -131.257652843502 | etot = -104.327219824166 +616000 ekin = 17.4182254801146 | erot = 10.6241298247176 | epot = -131.879015462748 | etot = -103.836660157916 +617000 ekin = 18.8060108860562 | erot = 10.6269464192339 | epot = -132.516170710368 | etot = -103.083213405078 +618000 ekin = 19.7521663009964 | erot = 11.7065011338251 | epot = -133.037629576903 | etot = -101.578962142082 +619000 ekin = 20.7319417879726 | erot = 10.5260631750347 | epot = -133.415676264291 | etot = -102.157671301284 +620000 ekin = 20.806112241773 | erot = 11.2973621819735 | epot = -133.777756947299 | etot = -101.674282523553 +621000 ekin = 21.5639010876462 | erot = 11.8815197873692 | epot = -134.077776891501 | etot = -100.632356016486 +622000 ekin = 21.3689926748465 | erot = 10.4000956440602 | epot = -134.021288449876 | etot = -102.25220013097 +623000 ekin = 21.6413407887715 | erot = 10.2158203320462 | epot = -133.796628671815 | etot = -101.939467550998 +624000 ekin = 21.8076351837845 | erot = 10.1265152484649 | epot = -133.459085422801 | etot = -101.524934990551 +625000 ekin = 21.5096831710928 | erot = 9.17825774554449 | epot = -133.038125310673 | etot = -102.350184394036 +626000 ekin = 21.0176216446481 | erot = 8.97744992051248 | epot = -132.607623817873 | etot = -102.612552252713 +627000 ekin = 20.8788365359662 | erot = 9.87058291961609 | epot = -132.164577569461 | etot = -101.415158113879 +628000 ekin = 20.2034168939666 | erot = 10.4444442872214 | epot = -131.678338536356 | etot = -101.030477355168 +629000 ekin = 19.3064563629411 | erot = 10.2499650498306 | epot = -131.144652768321 | etot = -101.58823135555 +630000 ekin = 19.0283822665889 | erot = 11.4607176277001 | epot = -130.715631612411 | etot = -100.226531718122 +631000 ekin = 18.853928236171 | erot = 11.6825333882764 | epot = -130.198991821501 | etot = -99.6625301970532 +632000 ekin = 18.7638574657448 | erot = 11.7839211128261 | epot = -129.872523807162 | etot = -99.3247452285915 +633000 ekin = 19.1642923397429 | erot = 11.9682159332104 | epot = -129.641992518844 | etot = -98.5094842458908 +634000 ekin = 19.011902271626 | erot = 11.9959688493353 | epot = -129.402075848754 | etot = -98.3942047277926 +635000 ekin = 18.4542360070819 | erot = 10.3492575604963 | epot = -129.096467560285 | etot = -100.292973992707 +636000 ekin = 17.4532790638245 | erot = 11.0635840815128 | epot = -128.911926960293 | etot = -100.395063814956 +637000 ekin = 17.3697707632952 | erot = 11.8426124617262 | epot = -128.885602395439 | etot = -99.6732191704177 +638000 ekin = 17.8124685503002 | erot = 15.0406823494439 | epot = -128.862699862875 | etot = -96.0095489631308 +639000 ekin = 16.8245330169191 | erot = 15.3819182323387 | epot = -128.707243154464 | etot = -96.5007919052067 +640000 ekin = 17.1487785956868 | erot = 16.1921496722363 | epot = -128.479723988268 | etot = -95.1387957203447 +641000 ekin = 17.632304741787 | erot = 14.5156274009652 | epot = -128.247653925063 | etot = -96.0997217823104 +642000 ekin = 17.6377005136293 | erot = 14.8918647023334 | epot = -127.7222158562 | etot = -95.1926506402372 +643000 ekin = 17.5995374741385 | erot = 13.0483903667298 | epot = -127.475347763399 | etot = -96.8274199225309 +644000 ekin = 17.2764214454808 | erot = 13.4322078016665 | epot = -127.50241310641 | etot = -96.7937838592628 +645000 ekin = 17.6329098614701 | erot = 14.8201317624595 | epot = -127.370024239851 | etot = -94.9169826159211 +646000 ekin = 17.3427098437108 | erot = 13.7780394339763 | epot = -127.073196149197 | etot = -95.9524468715101 +647000 ekin = 17.3595786850669 | erot = 13.9873874432287 | epot = -126.772558544259 | etot = -95.4255924159632 +648000 ekin = 17.0611431890051 | erot = 13.0626442863658 | epot = -126.584048857572 | etot = -96.4602613822013 +649000 ekin = 16.7266328806953 | erot = 11.9283675008885 | epot = -126.556686003538 | etot = -97.9016856219541 +650000 ekin = 16.6456727674167 | erot = 12.2570663207293 | epot = -126.548172209526 | etot = -97.6454331213801 +651000 ekin = 16.9002856731565 | erot = 13.3933098195866 | epot = -126.720400236418 | etot = -96.4268047436752 +652000 ekin = 16.7932763933177 | erot = 14.7033800305508 | epot = -127.049483045287 | etot = -95.5528266214182 +653000 ekin = 17.7647934818536 | erot = 13.8375007670746 | epot = -127.392270209636 | etot = -95.789975960708 +654000 ekin = 17.209316171397 | erot = 14.2007953575714 | epot = -127.56913405221 | etot = -96.159022523242 +655000 ekin = 17.6084053546657 | erot = 13.9941896781433 | epot = -127.645735987679 | etot = -96.0431409548704 +656000 ekin = 17.2654955511365 | erot = 14.2668455216441 | epot = -127.748066013247 | etot = -96.2157249404664 +657000 ekin = 16.5710486898344 | erot = 14.8882862137457 | epot = -127.842117997841 | etot = -96.3827830942608 +658000 ekin = 16.5743027081066 | erot = 15.6308833553704 | epot = -127.848455858139 | etot = -95.6432697946622 +659000 ekin = 15.8266958160284 | erot = 16.4254782065586 | epot = -127.71822851761 | etot = -95.4660544950226 +660000 ekin = 15.3112771903098 | erot = 15.6235881574271 | epot = -127.557942038109 | etot = -96.6230766903721 +661000 ekin = 15.8077883257459 | erot = 15.6666313122459 | epot = -127.508168696619 | etot = -96.0337490586269 +662000 ekin = 15.3802586792991 | erot = 15.337973703448 | epot = -127.419047017781 | etot = -96.700814635034 +663000 ekin = 14.8214266320984 | erot = 14.2399068140589 | epot = -127.519931099912 | etot = -98.4585976537543 +664000 ekin = 14.9926156053738 | erot = 13.1516722159445 | epot = -127.751223811833 | etot = -99.6069359905142 +665000 ekin = 14.5355886254308 | erot = 14.4330045828586 | epot = -127.860821729608 | etot = -98.8922285213183 +666000 ekin = 13.993202155639 | erot = 15.5478123878428 | epot = -127.957098605449 | etot = -98.4160840619675 +667000 ekin = 13.8245326045681 | erot = 15.3532694542223 | epot = -128.10704925619 | etot = -98.9292471973995 +668000 ekin = 14.0604782799456 | erot = 14.4332737800123 | epot = -128.176648458561 | etot = -99.6828963986028 +669000 ekin = 13.7787536594503 | erot = 13.9395856557243 | epot = -128.348271613639 | etot = -100.629932298465 +670000 ekin = 14.2424674257766 | erot = 14.5981257177606 | epot = -128.431794917609 | etot = -99.5912017740719 +671000 ekin = 14.387062989952 | erot = 15.5143125489868 | epot = -128.778242221573 | etot = -98.876866682634 +672000 ekin = 15.2473568542792 | erot = 15.2152626056923 | epot = -129.394110943278 | etot = -98.931491483307 +673000 ekin = 15.5056041088206 | erot = 17.2342681078165 | epot = -130.048159647237 | etot = -97.3082874305997 +674000 ekin = 16.3082128970751 | erot = 16.8038738415255 | epot = -130.669452416793 | etot = -97.5573656781928 +675000 ekin = 17.3496022950423 | erot = 14.099213708718 | epot = -131.146386881476 | etot = -99.6975708777154 +676000 ekin = 17.4855817054841 | erot = 13.6259419730735 | epot = -131.573074528302 | etot = -100.461550849744 +677000 ekin = 17.9773747000129 | erot = 13.2884946897501 | epot = -131.905198606277 | etot = -100.639329216514 +678000 ekin = 18.756104779453 | erot = 11.5097220147452 | epot = -132.009951932527 | etot = -101.744125138329 +679000 ekin = 19.6534720398864 | erot = 12.5636470497439 | epot = -131.955300256185 | etot = -99.738181166555 +680000 ekin = 20.1148588822356 | erot = 11.9869019758845 | epot = -131.765794686934 | etot = -99.6640338288138 +681000 ekin = 20.6125173098223 | erot = 11.3275556925411 | epot = -131.422403214398 | etot = -99.4823302120342 +682000 ekin = 20.1612020041995 | erot = 10.25296966302 | epot = -130.85139674089 | etot = -100.437225073671 +683000 ekin = 20.4206920530109 | erot = 11.0282007623623 | epot = -130.068105322083 | etot = -98.6192125067094 +684000 ekin = 20.05862830642 | erot = 10.6196531732859 | epot = -129.017037414534 | etot = -98.3387559348276 +685000 ekin = 20.0501427662243 | erot = 9.32187952123111 | epot = -127.900190622709 | etot = -98.5281683352532 +686000 ekin = 19.6532740905757 | erot = 8.65222158893636 | epot = -126.80071547898 | etot = -98.4952197994682 +687000 ekin = 19.6071118679399 | erot = 6.25822222115198 | epot = -125.750923597613 | etot = -99.8855895085213 +688000 ekin = 18.6107517889504 | erot = 6.89943216928201 | epot = -124.767749264565 | etot = -99.2575653063329 +689000 ekin = 17.786165697441 | erot = 7.34415317404528 | epot = -123.934925934202 | etot = -98.804607062716 +690000 ekin = 17.2137917120142 | erot = 6.85316361120009 | epot = -123.304074630627 | etot = -99.2371193074124 +691000 ekin = 17.009061300303 | erot = 8.04723455588605 | epot = -122.926862515605 | etot = -97.8705666594159 +692000 ekin = 16.8427529291393 | erot = 9.64210590522718 | epot = -122.715486115409 | etot = -96.2306272810422 +693000 ekin = 16.6030310253516 | erot = 10.4924589289819 | epot = -122.768020487027 | etot = -95.6725305326935 +694000 ekin = 16.3048528654834 | erot = 12.4471190740222 | epot = -123.022286253553 | etot = -94.270314314047 +695000 ekin = 15.339802993942 | erot = 12.8071087066075 | epot = -123.319286176581 | etot = -95.1723744760314 +696000 ekin = 14.9987332166208 | erot = 15.2635629143938 | epot = -123.644497776405 | etot = -93.3822016453903 +697000 ekin = 14.940762697799 | erot = 14.9244275674713 | epot = -123.960109795361 | etot = -94.0949195300911 +698000 ekin = 14.0997549981025 | erot = 15.7381881754958 | epot = -124.107312815591 | etot = -94.2693696419927 +699000 ekin = 13.7943337632395 | erot = 16.0170549498387 | epot = -123.991134657769 | etot = -94.1797459446904 +700000 ekin = 12.8063636607364 | erot = 12.680481544518 | epot = -123.85162587337 | etot = -98.3647806681157 +701000 ekin = 12.8612106473772 | erot = 12.9911896973119 | epot = -123.747249168771 | etot = -97.8948488240819 +702000 ekin = 12.5373972410767 | erot = 12.6276758774894 | epot = -123.640580341737 | etot = -98.4755072231712 +703000 ekin = 12.6072489563843 | erot = 12.5468539742673 | epot = -123.699321244085 | etot = -98.545218313433 +704000 ekin = 12.6734208156719 | erot = 12.5270514569359 | epot = -123.756584691502 | etot = -98.5561124188939 +705000 ekin = 12.8445978291383 | erot = 12.750222980517 | epot = -123.976213049728 | etot = -98.3813922400731 +706000 ekin = 12.8449829535686 | erot = 13.5171315458091 | epot = -124.316370759914 | etot = -97.9542562605358 +707000 ekin = 12.8620546770194 | erot = 15.0519067703314 | epot = -124.917435471422 | etot = -97.0034740240716 +708000 ekin = 12.9796643069234 | erot = 14.8620447269899 | epot = -125.502317311951 | etot = -97.6606082780378 +709000 ekin = 13.4425028573336 | erot = 15.9332647617992 | epot = -126.272781545451 | etot = -96.8970139263186 +710000 ekin = 13.1547552000127 | erot = 17.8834151113392 | epot = -127.033117464091 | etot = -95.9949471527395 +711000 ekin = 13.4874377372487 | erot = 16.0607910461807 | epot = -127.504754023023 | etot = -97.9565252395938 +712000 ekin = 13.7924126544431 | erot = 15.2920613726707 | epot = -127.815103299365 | etot = -98.7306292722512 +713000 ekin = 13.9907440471021 | erot = 15.8322143325442 | epot = -128.080408121937 | etot = -98.2574497422907 +714000 ekin = 14.6731230864015 | erot = 14.6744003398262 | epot = -128.139315876289 | etot = -98.7917924500613 +715000 ekin = 14.9866978807952 | erot = 14.2251786521101 | epot = -127.99112794836 | etot = -98.7792514154548 +716000 ekin = 15.3347364297118 | erot = 15.1475300811861 | epot = -127.845332694351 | etot = -97.3630661834535 +717000 ekin = 15.7619963336696 | erot = 14.1476757849327 | epot = -127.888362278856 | etot = -97.9786901602535 +718000 ekin = 16.0048893455512 | erot = 15.6262184360819 | epot = -128.122619123465 | etot = -96.4915113418323 +719000 ekin = 16.6349193746809 | erot = 15.1484323248786 | epot = -128.272096588204 | etot = -96.4887448886448 +720000 ekin = 16.0143934659125 | erot = 14.5414311757607 | epot = -128.480047240563 | etot = -97.9242225988903 +721000 ekin = 15.8386507266873 | erot = 14.9433149722159 | epot = -128.906317156562 | etot = -98.1243514576583 +722000 ekin = 15.7282032498829 | erot = 15.9023039697213 | epot = -129.341717518457 | etot = -97.7112102988526 +723000 ekin = 15.731880435534 | erot = 17.749192011007 | epot = -129.777579686607 | etot = -96.2965072400656 +724000 ekin = 15.427042918024 | erot = 16.4686399920709 | epot = -130.116589837276 | etot = -98.2209069271809 +725000 ekin = 15.5672329831503 | erot = 16.0722969231333 | epot = -130.474940539864 | etot = -98.8354106335801 +726000 ekin = 16.1328135687716 | erot = 15.7741216094127 | epot = -130.724853139716 | etot = -98.8179179615313 +727000 ekin = 15.6837398672645 | erot = 16.6270161118848 | epot = -130.86237501229 | etot = -98.5516190331405 +728000 ekin = 14.6858065335577 | erot = 17.7598917766687 | epot = -130.772258770392 | etot = -98.3265604601657 +729000 ekin = 14.9842824776698 | erot = 17.3304276406768 | epot = -130.51834477387 | etot = -98.2036346555234 +730000 ekin = 14.9986618380551 | erot = 16.977161143267 | epot = -130.349888473804 | etot = -98.3740654924819 +731000 ekin = 15.072419946482 | erot = 15.5025002987448 | epot = -130.313937515373 | etot = -99.7390172701463 +732000 ekin = 15.0409370451248 | erot = 16.2573442357521 | epot = -130.274919889256 | etot = -98.9766386083787 +733000 ekin = 15.6185311878005 | erot = 15.0146206472834 | epot = -130.180741386029 | etot = -99.5475895509451 +734000 ekin = 15.7749636780031 | erot = 16.2756923502233 | epot = -130.196950898771 | etot = -98.1462948705443 +735000 ekin = 16.044115826757 | erot = 18.3259275272639 | epot = -130.085814501036 | etot = -95.7157711470153 +736000 ekin = 16.2339951070393 | erot = 16.3221994127835 | epot = -130.005795136695 | etot = -97.4496006168719 +737000 ekin = 16.4642106151448 | erot = 15.5915334244816 | epot = -129.968543990814 | etot = -97.9127999511879 +738000 ekin = 17.7474567806986 | erot = 13.3846078157141 | epot = -130.065858513805 | etot = -98.9337939173927 +739000 ekin = 18.2743829557154 | erot = 12.4537693748626 | epot = -130.333016566357 | etot = -99.6048642357788 +740000 ekin = 19.5421159739048 | erot = 13.9198719736109 | epot = -130.741176612734 | etot = -97.279188665218 +741000 ekin = 20.0405631999331 | erot = 13.8151974831221 | epot = -131.114870812315 | etot = -97.2591101292603 +742000 ekin = 20.1818484809558 | erot = 13.397127844109 | epot = -131.504055759369 | etot = -97.9250794343039 +743000 ekin = 20.0007073391441 | erot = 12.6273491140328 | epot = -132.076033929977 | etot = -99.4479774768002 +744000 ekin = 20.6160415767284 | erot = 13.5049314394245 | epot = -132.559227691432 | etot = -98.4382546752792 +745000 ekin = 20.944556948979 | erot = 13.0220816885235 | epot = -132.956762159222 | etot = -98.9901235217199 +746000 ekin = 21.6545317174542 | erot = 13.685648829312 | epot = -133.287520475787 | etot = -97.9473399290209 +747000 ekin = 21.8754679889551 | erot = 13.1649764213831 | epot = -133.499334676271 | etot = -98.4588902659332 +748000 ekin = 20.9798296230572 | erot = 14.3677983877726 | epot = -133.697635079704 | etot = -98.3500070688744 +749000 ekin = 21.2941195504557 | erot = 12.2988241905264 | epot = -133.964567395955 | etot = -100.371623654973 +750000 ekin = 20.8791041785629 | erot = 12.653626434287 | epot = -134.294471152444 | etot = -100.761740539594 +751000 ekin = 21.0339776589627 | erot = 12.9333552750725 | epot = -134.603899040048 | etot = -100.636566106013 +752000 ekin = 21.0774807924274 | erot = 12.7418232022087 | epot = -134.857220864973 | etot = -101.037916870337 +753000 ekin = 21.1546021542847 | erot = 11.3522599642878 | epot = -135.227146596956 | etot = -102.720284478383 +754000 ekin = 20.5989298905737 | erot = 11.1611855235251 | epot = -135.609613516534 | etot = -103.849498102435 +755000 ekin = 20.3529899217498 | erot = 10.721023454402 | epot = -135.85498251637 | etot = -104.780969140219 +756000 ekin = 19.9366508667302 | erot = 11.8706717129902 | epot = -135.957321057682 | etot = -104.149998477962 +757000 ekin = 19.4492537888836 | erot = 13.3040371984666 | epot = -136.055534015096 | etot = -103.302243027746 +758000 ekin = 18.870441602617 | erot = 13.940907005559 | epot = -135.932113520107 | etot = -103.120764911931 +759000 ekin = 18.4381079682431 | erot = 17.3593158119301 | epot = -135.430914119115 | etot = -99.6334903389415 +760000 ekin = 18.6535478425871 | erot = 16.3778024131385 | epot = -134.384013538437 | etot = -99.3526632827115 +761000 ekin = 18.0084310402216 | erot = 15.1920476092574 | epot = -132.912547865729 | etot = -99.7120692162498 +762000 ekin = 16.6250024488483 | erot = 14.6931539795508 | epot = -131.231500252283 | etot = -99.9133438238835 +763000 ekin = 15.9176228846105 | erot = 14.1239676637626 | epot = -129.548148653073 | etot = -99.5065581046994 +764000 ekin = 14.6501966418504 | erot = 13.2622214975588 | epot = -127.8921214723 | etot = -99.9797033328911 +765000 ekin = 13.9564269642774 | erot = 13.0613675990511 | epot = -126.543459959695 | etot = -99.525665396366 +766000 ekin = 13.6966651105155 | erot = 13.7626226983998 | epot = -125.41601449072 | etot = -97.9567266818045 +767000 ekin = 13.0978987393861 | erot = 12.1472706916983 | epot = -124.506389593956 | etot = -99.2612201628716 +768000 ekin = 12.4142543061902 | erot = 13.4245758119772 | epot = -123.786612364054 | etot = -97.9477822458871 +769000 ekin = 12.289582250433 | erot = 14.4568180345425 | epot = -123.42169845901 | etot = -96.6752981740347 +770000 ekin = 11.9859942037679 | erot = 14.6546247707137 | epot = -123.397779734471 | etot = -96.7571607599892 +771000 ekin = 11.8475710151106 | erot = 14.8012891749296 | epot = -123.869190330419 | etot = -97.220330140379 +772000 ekin = 11.7359793659099 | erot = 16.5883752490396 | epot = -124.768006930615 | etot = -96.4436523156657 +773000 ekin = 12.0733307671956 | erot = 16.5674235924411 | epot = -125.8522838928 | etot = -97.2115295331635 +774000 ekin = 12.5912612730351 | erot = 17.7892613421319 | epot = -127.008516926733 | etot = -96.6279943115656 +775000 ekin = 12.7512581989845 | erot = 19.0144480580651 | epot = -128.283580553391 | etot = -96.5178742963414 +776000 ekin = 13.4059786045676 | erot = 18.2473301169866 | epot = -129.393853982732 | etot = -97.7405452611776 +777000 ekin = 13.5315026296802 | erot = 18.1698856467946 | epot = -130.174580869581 | etot = -98.4731925931059 +778000 ekin = 13.6435316916632 | erot = 18.7285223705771 | epot = -130.610133816236 | etot = -98.2380797539954 +779000 ekin = 14.1728401216417 | erot = 19.3726258416256 | epot = -130.752679341931 | etot = -97.2072133786632 +780000 ekin = 14.3824254384742 | erot = 20.2805423869659 | epot = -130.435745396869 | etot = -95.7727775714289 +781000 ekin = 14.0634521502132 | erot = 20.3041404137273 | epot = -129.692899713134 | etot = -95.3253071491932 +782000 ekin = 13.8997273963854 | erot = 19.7159523322204 | epot = -128.633785263159 | etot = -95.0181055345536 +783000 ekin = 14.5805702964738 | erot = 20.1367377346838 | epot = -127.487731977038 | etot = -92.7704239458805 +784000 ekin = 14.7295631629307 | erot = 18.7608866458735 | epot = -126.409989889347 | etot = -92.9195400805428 +785000 ekin = 14.5790289372303 | erot = 17.4212018507806 | epot = -125.571701429834 | etot = -93.5714706418234 +786000 ekin = 14.2141516435897 | erot = 14.6518199402866 | epot = -124.99579338584 | etot = -96.1298218019636 +787000 ekin = 14.7660420282759 | erot = 14.3914140729782 | epot = -123.862400112953 | etot = -94.704944011699 +788000 ekin = 15.7494797111644 | erot = 12.6417731115525 | epot = -123.487492512329 | etot = -95.0962396896122 +789000 ekin = 16.4321389308584 | erot = 13.473476852771 | epot = -125.223738036691 | etot = -95.3181222530615 +790000 ekin = 17.3944355914136 | erot = 14.2126538098132 | epot = -127.385989262941 | etot = -95.7788998617147 +791000 ekin = 17.542338647832 | erot = 14.3976563853015 | epot = -128.733371193597 | etot = -96.7933761604638 +792000 ekin = 17.6101111277555 | erot = 14.9499923510334 | epot = -129.847480085414 | etot = -97.287376606625 +793000 ekin = 17.2581577551513 | erot = 14.1974755752264 | epot = -130.580364142478 | etot = -99.1247308121006 +794000 ekin = 16.7526133614699 | erot = 13.8636403294348 | epot = -130.973813390232 | etot = -100.357559699328 +795000 ekin = 16.152604382294 | erot = 12.334243547554 | epot = -131.129532088002 | etot = -102.642684158154 +796000 ekin = 15.6349941418492 | erot = 12.4142765623166 | epot = -131.056983721197 | etot = -103.007713017031 +797000 ekin = 14.5293002263362 | erot = 11.759988164135 | epot = -130.813311575391 | etot = -104.524023184919 +798000 ekin = 14.1135420442321 | erot = 10.8474101898055 | epot = -130.507414821542 | etot = -105.546462587504 +799000 ekin = 13.7157706752659 | erot = 9.15130327128856 | epot = -130.090152366231 | etot = -107.223078419677 +800000 ekin = 13.466337314599 | erot = 9.16452060462954 | epot = -129.481458557592 | etot = -106.850600638364 +801000 ekin = 12.8490622653902 | erot = 8.41321946082014 | epot = -128.96939259777 | etot = -107.70711087156 +802000 ekin = 13.7835122772835 | erot = 8.99586275439796 | epot = -128.432235679839 | etot = -105.652860648157 +803000 ekin = 14.0432574044119 | erot = 8.39637796858142 | epot = -128.177607032156 | etot = -105.737971659163 +804000 ekin = 13.8804500627769 | erot = 9.39056778995296 | epot = -128.315756136538 | etot = -105.044738283808 +805000 ekin = 15.0895769357648 | erot = 12.097064628012 | epot = -128.936249613784 | etot = -101.749608050007 +806000 ekin = 16.1350689976413 | erot = 13.8359534948363 | epot = -129.911548037637 | etot = -99.9405255451598 +807000 ekin = 16.6487380381467 | erot = 14.4054222723811 | epot = -131.140263119421 | etot = -100.086102808893 +808000 ekin = 16.8039057643138 | erot = 15.758311021031 | epot = -132.506156082331 | etot = -99.9439392969863 +809000 ekin = 17.2617813404718 | erot = 16.0034253999197 | epot = -133.900332428715 | etot = -100.635125688324 +810000 ekin = 17.4397194922013 | erot = 17.7015647323618 | epot = -135.106809970596 | etot = -99.9655257460327 +811000 ekin = 18.5552016569806 | erot = 15.5843807328861 | epot = -135.96875770198 | etot = -101.829175312113 +812000 ekin = 18.452942576441 | erot = 15.477064826739 | epot = -136.446107523642 | etot = -102.516100120462 +813000 ekin = 18.0113066408674 | erot = 16.4026644740323 | epot = -136.670265971773 | etot = -102.256294856873 +814000 ekin = 17.7868542427568 | erot = 17.3205338046621 | epot = -136.743768644101 | etot = -101.636380596682 +815000 ekin = 17.7754863920035 | erot = 18.7339508013952 | epot = -136.659989345585 | etot = -100.150552152186 +816000 ekin = 17.5065493572092 | erot = 17.1968985200238 | epot = -136.400538862054 | etot = -101.697090984821 +817000 ekin = 17.2588765439722 | erot = 15.6021104078125 | epot = -136.167389858462 | etot = -103.306402906677 +818000 ekin = 16.876373306759 | erot = 15.0018605000463 | epot = -135.870042114207 | etot = -103.991808307402 +819000 ekin = 16.1216438713348 | erot = 11.849282533174 | epot = -135.48669525519 | etot = -107.515768850682 +820000 ekin = 16.0944828339213 | erot = 11.8427524808205 | epot = -135.233140928133 | etot = -107.295905613391 +821000 ekin = 15.2472975456955 | erot = 12.9378009309886 | epot = -134.9979253824 | etot = -106.812826905715 +822000 ekin = 15.0752482356614 | erot = 12.7408900780694 | epot = -134.73675818524 | etot = -106.920619871509 +823000 ekin = 14.3163077300462 | erot = 14.6185288827014 | epot = -134.536623471219 | etot = -105.601786858471 +824000 ekin = 13.8825887049532 | erot = 12.1669825326315 | epot = -134.375629636678 | etot = -108.326058399093 +825000 ekin = 13.4148282268949 | erot = 12.0634646733754 | epot = -134.280881024751 | etot = -108.802588124481 +826000 ekin = 13.0078373334353 | erot = 11.1634559575192 | epot = -134.41845725157 | etot = -110.247163960615 +827000 ekin = 12.8902878621291 | erot = 12.4990264061792 | epot = -134.596703509122 | etot = -109.207389240814 +828000 ekin = 11.5646757522929 | erot = 11.7439684813367 | epot = -134.731964075119 | etot = -111.42331984149 +829000 ekin = 11.4309614137037 | erot = 13.7952087113858 | epot = -134.695440471703 | etot = -109.469270346614 +830000 ekin = 11.2235876454851 | erot = 14.6428741287968 | epot = -134.725488974224 | etot = -108.859027199942 +831000 ekin = 11.3182098379071 | erot = 14.8589328583958 | epot = -134.746515470085 | etot = -108.569372773782 +832000 ekin = 11.0441964839711 | erot = 14.7856408247966 | epot = -134.69527750462 | etot = -108.865440195853 +833000 ekin = 10.682877295527 | erot = 15.2548604731414 | epot = -134.718548488044 | etot = -108.780810719376 +834000 ekin = 10.7039002106542 | erot = 14.579139201353 | epot = -134.735534464464 | etot = -109.452495052457 +835000 ekin = 10.754888995261 | erot = 14.0543937892664 | epot = -134.87402565228 | etot = -110.064742867752 +836000 ekin = 10.1202700043138 | erot = 15.3187790957702 | epot = -134.966464909492 | etot = -109.527415809408 +837000 ekin = 9.36234114773746 | erot = 14.4708358739391 | epot = -135.110181941762 | etot = -111.277004920085 +838000 ekin = 8.87163067670835 | erot = 13.3319755420188 | epot = -135.14565322912 | etot = -112.942047010393 +839000 ekin = 8.26265877207255 | erot = 10.7014626128465 | epot = -134.963344229617 | etot = -115.999222844698 +840000 ekin = 8.65274084856224 | erot = 11.6602884297826 | epot = -134.667798245535 | etot = -114.35476896719 +841000 ekin = 9.09288775627553 | erot = 13.2429300960466 | epot = -134.331535715412 | etot = -111.99571786309 +842000 ekin = 8.73215975376481 | erot = 12.5284564004336 | epot = -133.950833272912 | etot = -112.690217118713 +843000 ekin = 8.65124461219831 | erot = 12.9503805345727 | epot = -133.483565630294 | etot = -111.881940483523 +844000 ekin = 8.92016599758121 | erot = 14.1441235679163 | epot = -133.090855503351 | etot = -110.026565937854 +845000 ekin = 9.24238498531286 | erot = 14.160904310189 | epot = -132.693134649357 | etot = -109.289845353855 +846000 ekin = 9.47094397282618 | erot = 13.9264005793038 | epot = -132.141006784401 | etot = -108.743662232271 +847000 ekin = 9.22691639989 | erot = 13.232116465856 | epot = -131.514293754285 | etot = -109.055260888539 +848000 ekin = 9.81639190741643 | erot = 13.4624778225235 | epot = -131.049818949204 | etot = -107.770949219264 +849000 ekin = 9.87499092114145 | erot = 13.4822095987195 | epot = -130.870134339441 | etot = -107.51293381958 +850000 ekin = 9.83564446645358 | erot = 12.6007895189713 | epot = -131.029439664217 | etot = -108.593005678792 +851000 ekin = 10.5153977481081 | erot = 13.1044039605866 | epot = -131.446208931684 | etot = -107.826407222989 +852000 ekin = 10.5652395268177 | erot = 13.6468476218826 | epot = -132.131050112736 | etot = -107.918962964036 +853000 ekin = 11.262037481661 | erot = 14.446483379253 | epot = -132.979088951229 | etot = -107.270568090315 +854000 ekin = 11.4569649466538 | erot = 17.1991085713483 | epot = -134.009370355524 | etot = -105.353296837522 +855000 ekin = 11.445488750865 | erot = 16.5529047086022 | epot = -134.943555963858 | etot = -106.945162504391 +856000 ekin = 11.2646195062545 | erot = 17.558083039108 | epot = -135.668419945928 | etot = -106.845717400566 +857000 ekin = 11.2354695936597 | erot = 16.7487718857675 | epot = -136.143808419399 | etot = -108.159566939972 +858000 ekin = 10.5439313741143 | erot = 18.2042876178967 | epot = -136.307794363773 | etot = -107.559575371762 +859000 ekin = 10.7672246081709 | erot = 17.9429149428159 | epot = -136.236481879082 | etot = -107.526342328095 +860000 ekin = 11.0765038715224 | erot = 15.1462206889691 | epot = -136.047337276816 | etot = -109.824612716324 +861000 ekin = 11.4922571976088 | erot = 14.5695602895126 | epot = -135.790868771919 | etot = -109.729051284798 +862000 ekin = 12.1881568645894 | erot = 15.0206074004975 | epot = -135.424809146931 | etot = -108.216044881844 +863000 ekin = 12.3866842688664 | erot = 13.1123151530289 | epot = -135.015770553593 | etot = -109.516771131698 +864000 ekin = 12.8632139181769 | erot = 13.7451008182927 | epot = -134.614814546035 | etot = -108.006499809565 +865000 ekin = 12.9638528536504 | erot = 13.6732291585873 | epot = -134.295821517661 | etot = -107.658739505423 +866000 ekin = 12.5285835028733 | erot = 14.008283117103 | epot = -133.888276396547 | etot = -107.351409776571 +867000 ekin = 12.8000471911401 | erot = 14.4698446946666 | epot = -133.467248927542 | etot = -106.197357041736 +868000 ekin = 13.1554690969182 | erot = 13.964610280343 | epot = -133.175453685062 | etot = -106.0553743078 +869000 ekin = 13.7120033028546 | erot = 11.8020589066468 | epot = -132.989469614359 | etot = -107.475407404858 +870000 ekin = 13.9391425121738 | erot = 13.0192309663512 | epot = -133.0787492608 | etot = -106.120375782275 +871000 ekin = 13.3534556427411 | erot = 13.3944244233334 | epot = -133.277418395417 | etot = -106.529538329343 +872000 ekin = 13.7050089765843 | erot = 11.495485697045 | epot = -133.445985589622 | etot = -108.245490915993 +873000 ekin = 13.8738540716938 | erot = 12.2832282136725 | epot = -133.643235472027 | etot = -107.486153186661 +874000 ekin = 13.8212081970824 | erot = 12.1151874051868 | epot = -133.808063577332 | etot = -107.871667975063 +875000 ekin = 14.0946798797608 | erot = 11.7035888290353 | epot = -133.895351646674 | etot = -108.097082937878 +876000 ekin = 14.1819210407418 | erot = 10.0686648643882 | epot = -134.058953727432 | etot = -109.808367822302 +877000 ekin = 13.5901545093495 | erot = 10.9480086211963 | epot = -134.241074066514 | etot = -109.702910935968 +878000 ekin = 13.4971281598819 | erot = 11.1672820818965 | epot = -134.290468904476 | etot = -109.626058662697 +879000 ekin = 13.3086598631466 | erot = 12.7622181194315 | epot = -134.337336158552 | etot = -108.266458175974 +880000 ekin = 12.7541898443434 | erot = 13.6844425966541 | epot = -134.456318873947 | etot = -108.017686432949 +881000 ekin = 12.704424051613 | erot = 12.7860717477841 | epot = -134.506208701955 | etot = -109.015712902558 +882000 ekin = 12.38175129326 | erot = 12.5269482810238 | epot = -134.475617168012 | etot = -109.566917593728 +883000 ekin = 12.8005161905499 | erot = 13.7653440439173 | epot = -134.385992892951 | etot = -107.820132658484 +884000 ekin = 12.3652892075703 | erot = 15.5648473454406 | epot = -134.222776727309 | etot = -106.292640174298 +885000 ekin = 12.0619930057671 | erot = 14.1939231875669 | epot = -134.080051417373 | etot = -107.824135224039 +886000 ekin = 12.2054674734484 | erot = 14.8698901321818 | epot = -133.957603716119 | etot = -106.882246110488 +887000 ekin = 12.1829993268256 | erot = 15.6890235183903 | epot = -133.904222766011 | etot = -106.032199920795 +888000 ekin = 11.8698368140704 | erot = 15.4726957926098 | epot = -134.032299812731 | etot = -106.689767206051 +889000 ekin = 11.8558062660389 | erot = 16.6333316988663 | epot = -134.313150343233 | etot = -105.824012378328 +890000 ekin = 11.7074193256418 | erot = 16.4561079507288 | epot = -134.686433124892 | etot = -106.522905848521 +891000 ekin = 11.8227765090214 | erot = 18.718819634335 | epot = -135.196066326519 | etot = -104.654470183162 +892000 ekin = 11.8650323220337 | erot = 19.9226451035174 | epot = -135.556241115282 | etot = -103.76856368973 +893000 ekin = 12.0470317758748 | erot = 19.3855445494598 | epot = -135.891211989264 | etot = -104.458635663929 +894000 ekin = 12.1250598934591 | erot = 19.2499377433869 | epot = -136.174199472749 | etot = -104.799201835903 +895000 ekin = 11.9703268745587 | erot = 18.9604233891347 | epot = -136.240824123016 | etot = -105.310073859322 +896000 ekin = 10.8580427095038 | erot = 16.9854081129452 | epot = -136.159057957534 | etot = -108.315607135085 +897000 ekin = 10.7026227472956 | erot = 17.4906089849623 | epot = -135.932613786588 | etot = -107.73938205433 +898000 ekin = 10.7568818714307 | erot = 19.3984017753267 | epot = -135.457667467377 | etot = -105.30238382062 +899000 ekin = 11.1540453865913 | erot = 20.6151680986397 | epot = -135.047602655699 | etot = -103.278389170468 +900000 ekin = 11.2175608638145 | erot = 19.8715641919662 | epot = -134.736413488125 | etot = -103.647288432344 +901000 ekin = 11.5101373877627 | erot = 17.8933441490503 | epot = -134.479708180581 | etot = -105.076226643768 +902000 ekin = 11.4087293028101 | erot = 20.4577282287692 | epot = -134.293838000833 | etot = -102.427380469254 +903000 ekin = 11.4178722691804 | erot = 17.4756725453983 | epot = -134.016292968863 | etot = -105.122748154284 +904000 ekin = 11.4124991341652 | erot = 16.9249725788514 | epot = -133.687544123328 | etot = -105.350072410311 +905000 ekin = 11.9954511177595 | erot = 14.3970744281279 | epot = -133.425037879226 | etot = -107.032512333339 +906000 ekin = 12.0771681940923 | erot = 14.9878917468925 | epot = -133.185172444762 | etot = -106.120112503778 +907000 ekin = 12.764164755251 | erot = 16.127921504246 | epot = -132.903026797284 | etot = -104.010940537786 +908000 ekin = 13.2416154546869 | erot = 14.0281141132319 | epot = -132.582508485649 | etot = -105.31277891773 +909000 ekin = 12.771252526275 | erot = 13.0977024687493 | epot = -132.229917788064 | etot = -106.36096279304 +910000 ekin = 12.9561361597062 | erot = 13.2736243804977 | epot = -131.821724501839 | etot = -105.591963961635 +911000 ekin = 12.9068816048144 | erot = 13.6485321023552 | epot = -131.407608343572 | etot = -104.852194636402 +912000 ekin = 13.2772456269506 | erot = 14.5242824475044 | epot = -130.977971232473 | etot = -103.176443158018 +913000 ekin = 13.1306998666374 | erot = 14.7149120267765 | epot = -130.52100490856 | etot = -102.675393015147 +914000 ekin = 12.8093566473286 | erot = 13.8806688643145 | epot = -130.224086240756 | etot = -103.534060729113 +915000 ekin = 12.8745710469366 | erot = 12.6676371277359 | epot = -130.008628800888 | etot = -104.466420626215 +916000 ekin = 13.223678815262 | erot = 13.4318130589697 | epot = -129.849039579721 | etot = -103.19354770549 +917000 ekin = 13.3230372229 | erot = 14.0310965196101 | epot = -129.790699621134 | etot = -102.436565878624 +918000 ekin = 12.4265792123797 | erot = 15.6148707504268 | epot = -129.8169124534 | etot = -101.775462490593 +919000 ekin = 12.220974434008 | erot = 14.1518762580801 | epot = -130.092421038386 | etot = -103.719570346298 +920000 ekin = 11.8569854116187 | erot = 12.9944440715349 | epot = -130.372816939904 | etot = -105.52138745675 +921000 ekin = 11.9745758153479 | erot = 13.7045518397409 | epot = -130.579378399795 | etot = -104.900250744706 +922000 ekin = 11.468261093001 | erot = 13.2111290377418 | epot = -130.67355905795 | etot = -105.994168927208 +923000 ekin = 11.2696141785986 | erot = 14.8033836218883 | epot = -130.604779557645 | etot = -104.531781757158 +924000 ekin = 10.9244534653336 | erot = 13.7528204728959 | epot = -130.350543738113 | etot = -105.673269799883 +925000 ekin = 10.748471352004 | erot = 14.9078929219465 | epot = -130.176002568529 | etot = -104.519638294578 +926000 ekin = 11.3564418867195 | erot = 13.6652442920639 | epot = -130.027164773435 | etot = -105.005478594652 +927000 ekin = 10.4765814318482 | erot = 13.503963295669 | epot = -130.028984607566 | etot = -106.048439880048 +928000 ekin = 10.3151612142982 | erot = 13.4727210163475 | epot = -130.188689943777 | etot = -106.400807713131 +929000 ekin = 10.151015523495 | erot = 13.3951209233371 | epot = -130.553489617275 | etot = -107.007353170443 +930000 ekin = 10.6440405527458 | erot = 13.9301361945634 | epot = -131.189687645539 | etot = -106.61551089823 +931000 ekin = 10.595775497238 | erot = 14.6636196854686 | epot = -132.016296679709 | etot = -106.756901497003 +932000 ekin = 10.5626271885369 | erot = 15.4572471481413 | epot = -133.026095879091 | etot = -107.006221542412 +933000 ekin = 10.6490766959895 | erot = 15.3038627591627 | epot = -134.057954665411 | etot = -108.105015210259 +934000 ekin = 11.1937467149855 | erot = 14.5937452805419 | epot = -134.893443999866 | etot = -109.105952004339 +935000 ekin = 11.3488940339692 | erot = 15.4807492324312 | epot = -135.595176425098 | etot = -108.765533158698 +936000 ekin = 11.3744288823135 | erot = 17.1112970346653 | epot = -135.937168990954 | etot = -107.451443073975 +937000 ekin = 11.1657976751234 | erot = 15.7606154645341 | epot = -135.860030492702 | etot = -108.933617353045 +938000 ekin = 11.1829378761665 | erot = 14.4189121235504 | epot = -135.351180399316 | etot = -109.749330399599 +939000 ekin = 10.5851827305985 | erot = 14.3272900546407 | epot = -134.523380642394 | etot = -109.610907857155 +940000 ekin = 10.4903114388466 | erot = 13.3425812668397 | epot = -133.366179589938 | etot = -109.533286884252 +941000 ekin = 9.52063942115619 | erot = 13.5352915653376 | epot = -132.123237965418 | etot = -109.067306978924 +942000 ekin = 8.74706267981836 | erot = 12.4110030144493 | epot = -130.908618290138 | etot = -109.75055259587 +943000 ekin = 8.9549636255604 | erot = 12.473092229632 | epot = -130.058250494687 | etot = -108.630194639494 +944000 ekin = 8.98821699338599 | erot = 12.3873422546726 | epot = -129.470595306546 | etot = -108.095036058487 +945000 ekin = 9.09403438906677 | erot = 13.3614165234565 | epot = -129.289328427114 | etot = -106.833877514591 +946000 ekin = 9.95513668013973 | erot = 13.1181423396425 | epot = -129.364277357447 | etot = -106.290998337665 +947000 ekin = 10.4725815693779 | erot = 14.4861547677326 | epot = -129.471170334547 | etot = -104.512433997437 +948000 ekin = 10.5412885878304 | erot = 13.3820116775197 | epot = -129.651745198669 | etot = -105.728444933319 +949000 ekin = 11.3390682449021 | erot = 12.8346039395199 | epot = -129.853068461769 | etot = -105.679396277347 +950000 ekin = 11.8794959542905 | erot = 13.7224705305763 | epot = -130.324131082403 | etot = -104.722164597536 +951000 ekin = 12.5217035454997 | erot = 13.7824684702848 | epot = -130.875487062828 | etot = -104.571315047044 +952000 ekin = 12.9654307635086 | erot = 16.0387315207576 | epot = -131.40058602524 | etot = -102.396423740973 +953000 ekin = 13.6692114039146 | erot = 16.0850126958549 | epot = -132.148229978679 | etot = -102.39400587891 +954000 ekin = 14.8931307274368 | erot = 15.0103797716773 | epot = -132.83987069331 | etot = -102.936360194196 +955000 ekin = 15.9734871407686 | erot = 17.0379601351532 | epot = -133.552722143682 | etot = -100.541274867761 +956000 ekin = 17.025406676142 | erot = 17.0899757623241 | epot = -134.234131690523 | etot = -100.118749252057 +957000 ekin = 17.540142645343 | erot = 19.3177114307724 | epot = -134.708519326177 | etot = -97.8506652500616 +958000 ekin = 18.4016736399259 | erot = 18.4240376247552 | epot = -134.751779209151 | etot = -97.9260679444695 +959000 ekin = 18.5940884762891 | erot = 18.347307346037 | epot = -134.358100904725 | etot = -97.4167050823986 +960000 ekin = 17.3247294602177 | erot = 17.9629603679272 | epot = -133.460927708724 | etot = -98.1732378805788 +961000 ekin = 17.2306824725633 | erot = 16.7825045081642 | epot = -132.047541059604 | etot = -98.034354078877 +962000 ekin = 16.2087363183156 | erot = 16.0768499749745 | epot = -130.288840410701 | etot = -98.0032541174114 +963000 ekin = 15.5499262105869 | erot = 14.3007373099541 | epot = -128.435374572404 | etot = -98.5847110518625 +964000 ekin = 14.3795154917121 | erot = 12.9245269567082 | epot = -126.598763146099 | etot = -99.2947206976787 +965000 ekin = 13.9616806865964 | erot = 12.1486231334406 | epot = -124.963453525024 | etot = -98.8531497049867 +966000 ekin = 13.0155517382896 | erot = 12.0708514834773 | epot = -123.798553047858 | etot = -98.7121498260912 +967000 ekin = 12.3914707709181 | erot = 12.6226506849405 | epot = -122.905482106119 | etot = -97.8913606502604 +968000 ekin = 11.8072823696662 | erot = 13.4385266736669 | epot = -122.270775658815 | etot = -97.0249666154823 +969000 ekin = 11.9064670191824 | erot = 12.8382084862548 | epot = -122.129056637682 | etot = -97.384381132245 +970000 ekin = 11.9766530746505 | erot = 13.8039016134453 | epot = -122.193888973048 | etot = -96.4133342849519 +971000 ekin = 12.159620075604 | erot = 15.341662000356 | epot = -122.480873285093 | etot = -94.979591209133 +972000 ekin = 12.5956668716873 | erot = 15.9071846222339 | epot = -122.764232934679 | etot = -94.2613814407573 +973000 ekin = 12.7616925472694 | erot = 16.6414713137862 | epot = -122.899748930094 | etot = -93.4965850690388 +974000 ekin = 12.1483639370037 | erot = 17.4786162173978 | epot = -122.866366650609 | etot = -93.2393864962079 +975000 ekin = 11.4260688976502 | erot = 15.2790586824017 | epot = -122.596269183682 | etot = -95.8911416036296 +976000 ekin = 10.9216516769999 | erot = 15.7519482858511 | epot = -122.319486518036 | etot = -95.6458865551851 +977000 ekin = 10.5216621983397 | erot = 16.0123618137797 | epot = -121.88416826783 | etot = -95.3501442557107 +978000 ekin = 10.3472075940097 | erot = 13.5450182182488 | epot = -121.556550278314 | etot = -97.6643244660555 +979000 ekin = 10.803310231626 | erot = 12.1528830044995 | epot = -121.334850754201 | etot = -98.3786575180758 +980000 ekin = 10.6895825619785 | erot = 10.2559339362194 | epot = -121.109151001193 | etot = -100.163634502995 +981000 ekin = 10.9968022195623 | erot = 9.53919152162597 | epot = -121.208373587714 | etot = -100.672379846526 +982000 ekin = 11.5373240954519 | erot = 10.4706043721691 | epot = -121.620091061045 | etot = -99.6121625934238 +983000 ekin = 11.9172748436564 | erot = 11.8485953609637 | epot = -122.126407301373 | etot = -98.3605370967528 +984000 ekin = 13.0889146402121 | erot = 12.4878324404259 | epot = -122.927779363662 | etot = -97.3510322830236 +985000 ekin = 13.7889356146106 | erot = 13.380892004438 | epot = -123.875604227913 | etot = -96.7057766088645 +986000 ekin = 14.6369741755906 | erot = 12.4272204904535 | epot = -124.920620462043 | etot = -97.856425795999 +987000 ekin = 15.2725809361966 | erot = 13.5313107393271 | epot = -125.964544413027 | etot = -97.1606527375033 +988000 ekin = 15.9394864570637 | erot = 13.7633278728772 | epot = -127.059285682591 | etot = -97.3564713526504 +989000 ekin = 16.7034442412101 | erot = 14.8636845615711 | epot = -128.067821490903 | etot = -96.5006926881219 +990000 ekin = 17.3598679987177 | erot = 16.0856163930444 | epot = -128.903898946066 | etot = -95.4584145543041 +991000 ekin = 18.3664301585912 | erot = 18.399967003844 | epot = -129.448926673439 | etot = -92.6825295110034 +992000 ekin = 18.6308602186873 | erot = 18.749563061417 | epot = -129.691537637601 | etot = -92.3111143574964 +993000 ekin = 18.6355049261452 | erot = 18.5256774093057 | epot = -129.643793449999 | etot = -92.4826111145484 +994000 ekin = 18.5321198188331 | erot = 20.2443491138306 | epot = -129.571189129639 | etot = -90.7947201969756 +995000 ekin = 18.3418410607544 | erot = 21.5710227479243 | epot = -129.467040986364 | etot = -89.5541771776855 +996000 ekin = 18.4398021901266 | erot = 19.2378942069908 | epot = -129.422390629411 | etot = -91.7446942322936 +997000 ekin = 18.0450043136384 | erot = 19.2580344833964 | epot = -129.394444796923 | etot = -92.0914059998885 +998000 ekin = 18.2062986210865 | erot = 19.8852445419398 | epot = -129.196206296319 | etot = -91.1046631332925 +999000 ekin = 18.7341404690777 | erot = 19.3234540065288 | epot = -128.842851529638 | etot = -90.7852570540318 +1000000 ekin = 18.6583620145008 | erot = 16.6848586754118 | epot = -128.346967556883 | etot = -93.0037468669704 + 1000000 417.29959 -129.94144 1.5944718 -109.68861 0.062656806 39304000 +Loop time of 22.0444 on 1 procs for 1000000 steps with 16 atoms + +Performance: 66.864 ns/day, 0.359 hours/ns, 45363.046 timesteps/s, 725.809 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.105 | 17.105 | 17.105 | 0.0 | 77.59 +Bond | 0.67238 | 0.67238 | 0.67238 | 0.0 | 3.05 +Neigh | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.07 +Comm | 0.29298 | 0.29298 | 0.29298 | 0.0 | 1.33 +Output | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.57 +Modify | 3.5001 | 3.5001 | 3.5001 | 0.0 | 15.88 +Other | | 0.3318 | | | 1.51 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:22 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..206baf6975 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 +Per MPI rank memory allocation (min/avg/max) = 7.232 | 7.264 | 7.344 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -132.72638 1.5886993 -115.01736 0.034438461 39304000 +1000 ekin = 16.0915734242602 | erot = 18.1131907799999 | epot = -129.960758701937 | etot = -95.7559944976768 +2000 ekin = 16.3445512762835 | erot = 14.8147206882645 | epot = -128.691660333568 | etot = -97.5323883690197 +3000 ekin = 16.1759985834646 | erot = 13.3386627579329 | epot = -127.637971683901 | etot = -98.1233103425036 +4000 ekin = 15.6545057241999 | erot = 13.1236462676588 | epot = -126.77586522849 | etot = -97.9977132366311 +5000 ekin = 15.1758404392585 | erot = 13.0857411237448 | epot = -126.165703238772 | etot = -97.9041216757689 +6000 ekin = 15.1413640531156 | erot = 13.3861657435171 | epot = -125.809598527628 | etot = -97.282068730995 +7000 ekin = 15.1774504947436 | erot = 12.9637778426295 | epot = -125.76113527326 | etot = -97.619906935887 +8000 ekin = 14.5595245432668 | erot = 11.3238063810154 | epot = -125.967991017334 | etot = -100.084660093052 +9000 ekin = 14.8927108369538 | erot = 11.4216264838282 | epot = -126.397480899428 | etot = -100.083143578646 +10000 ekin = 15.5221737145433 | erot = 13.8269758172558 | epot = -126.818238777881 | etot = -97.4690892460816 +11000 ekin = 15.0053200181519 | erot = 15.5093678794875 | epot = -127.17066902637 | etot = -96.655981128731 +12000 ekin = 15.0557850237049 | erot = 14.2278865862305 | epot = -127.611853301489 | etot = -98.3281816915534 +13000 ekin = 15.5007975534887 | erot = 14.1582062863706 | epot = -128.190402950814 | etot = -98.5313991109551 +14000 ekin = 15.9123478432744 | erot = 13.2884863097123 | epot = -128.77065424977 | etot = -99.569820096783 +15000 ekin = 16.1874456366003 | erot = 13.1984958116548 | epot = -129.368116004472 | etot = -99.9821745562173 +16000 ekin = 16.987752968205 | erot = 14.5429430611517 | epot = -129.945650295152 | etot = -98.4149542657954 +17000 ekin = 17.5894073729048 | erot = 14.2448280375259 | epot = -130.400289816865 | etot = -98.5660544064342 +18000 ekin = 17.0413568209226 | erot = 14.1346624808112 | epot = -130.57596518431 | etot = -99.3999458825761 +19000 ekin = 16.5319443382977 | erot = 13.947657144873 | epot = -130.450874378105 | etot = -99.9712728949343 +20000 ekin = 15.4026055300823 | erot = 15.2171572465952 | epot = -130.066075567863 | etot = -99.4463127911858 +21000 ekin = 14.9726687525356 | erot = 14.9897963360516 | epot = -129.561873475372 | etot = -99.599408386785 +22000 ekin = 14.8466725545297 | erot = 15.0786863271903 | epot = -128.948825210294 | etot = -99.0234663285742 +23000 ekin = 14.2532915697464 | erot = 13.1592595555267 | epot = -128.266976221893 | etot = -100.85442509662 +24000 ekin = 14.0658797888538 | erot = 11.3521316996468 | epot = -127.585110784609 | etot = -102.167099296108 +25000 ekin = 13.6024746157443 | erot = 11.742533824335 | epot = -127.070880960057 | etot = -101.725872519978 +26000 ekin = 13.0978066432598 | erot = 13.5826324483342 | epot = -126.769055195787 | etot = -100.088616104193 +27000 ekin = 11.9699125238479 | erot = 13.1150613622135 | epot = -126.7844815598 | etot = -101.699507673739 +28000 ekin = 10.976958959255 | erot = 13.6899050629201 | epot = -126.937013027768 | etot = -102.270149005593 +29000 ekin = 11.0368750062285 | erot = 12.709718724462 | epot = -127.369395793738 | etot = -103.622802063048 +30000 ekin = 10.8238378103432 | erot = 14.1297110441393 | epot = -127.987976670544 | etot = -103.034427816061 +31000 ekin = 11.1817723397155 | erot = 13.7202852392807 | epot = -128.851290355668 | etot = -103.949232776672 +32000 ekin = 11.9975217177556 | erot = 14.2657511631903 | epot = -129.880371605081 | etot = -103.617098724135 +33000 ekin = 12.5203490340081 | erot = 15.8304065565672 | epot = -131.014428299273 | etot = -102.663672708697 +34000 ekin = 12.0696862490131 | erot = 16.9564094479006 | epot = -132.324011685246 | etot = -103.297915988333 +35000 ekin = 11.7726407778174 | erot = 17.990672971408 | epot = -133.663597856935 | etot = -103.900284107709 +36000 ekin = 11.9959593870982 | erot = 17.3956522997854 | epot = -134.862973450605 | etot = -105.471361763722 +37000 ekin = 12.3526748777694 | erot = 18.2934291366227 | epot = -135.947502079273 | etot = -105.301398064881 +38000 ekin = 12.2423038130269 | erot = 18.1018836744392 | epot = -136.801871054289 | etot = -106.457683566823 +39000 ekin = 12.3301933819594 | erot = 18.4512027729023 | epot = -137.321697704824 | etot = -106.540301549962 +40000 ekin = 11.9214026505523 | erot = 18.155853425263 | epot = -137.484973787963 | etot = -107.407717712147 +41000 ekin = 12.2283801694364 | erot = 16.5594427515912 | epot = -137.235774487483 | etot = -108.447951566455 +42000 ekin = 12.2314632281809 | erot = 17.0024712401299 | epot = -136.723923546115 | etot = -107.489989077804 +43000 ekin = 11.5473242505992 | erot = 18.1570126474715 | epot = -136.048887123393 | etot = -106.344550225323 +44000 ekin = 11.0056443389832 | erot = 17.5202845883571 | epot = -135.346714231662 | etot = -106.820785304322 +45000 ekin = 10.3089452018478 | erot = 15.5453434092819 | epot = -134.738395816973 | etot = -108.884107205843 +46000 ekin = 9.48705433272769 | erot = 15.6671792391693 | epot = -134.176879085244 | etot = -109.022645513347 +47000 ekin = 9.18503548542159 | erot = 15.8180331675045 | epot = -133.624329948875 | etot = -108.621261295949 +48000 ekin = 9.10761376026737 | erot = 15.2682372491717 | epot = -133.032908706349 | etot = -108.65705769691 +49000 ekin = 8.65668957250512 | erot = 13.0944047989688 | epot = -132.550858027152 | etot = -110.799763655678 +50000 ekin = 8.1737259790025 | erot = 14.1949347253049 | epot = -132.2185709826 | etot = -109.849910278292 +51000 ekin = 8.21916407653718 | erot = 15.2388404404011 | epot = -131.883447609852 | etot = -108.425443092913 +52000 ekin = 8.1845083787042 | erot = 15.788134210059 | epot = -131.669258926228 | etot = -107.696616337465 +53000 ekin = 8.65161111403999 | erot = 17.068486763557 | epot = -131.618869332305 | etot = -105.898771454708 +54000 ekin = 8.90576877224079 | erot = 18.0582236265828 | epot = -131.689941436948 | etot = -104.725949038125 +55000 ekin = 9.24202585479757 | erot = 14.9731119730928 | epot = -131.819084800161 | etot = -107.603946972271 +56000 ekin = 8.88882310600324 | erot = 15.1891758585241 | epot = -131.975081416319 | etot = -107.897082451792 +57000 ekin = 8.94491042496245 | erot = 14.4108327591405 | epot = -132.246801477382 | etot = -108.891058293279 +58000 ekin = 9.57648602676765 | erot = 13.3529125589093 | epot = -132.56882440802 | etot = -109.639425822343 +59000 ekin = 10.3109680181628 | erot = 13.8677646293818 | epot = -132.891622299369 | etot = -108.712889651825 +60000 ekin = 10.0897668833558 | erot = 14.3091845020349 | epot = -133.20939158103 | etot = -108.810440195639 +61000 ekin = 10.290789659164 | erot = 12.5797002428319 | epot = -133.446868280818 | etot = -110.576378378822 +62000 ekin = 10.7068064774009 | erot = 13.2073275266195 | epot = -133.677681123353 | etot = -109.763547119333 +63000 ekin = 10.5676870641081 | erot = 13.735975736358 | epot = -133.826597743211 | etot = -109.522934942745 +64000 ekin = 11.0603266771933 | erot = 13.7863043276276 | epot = -133.950208397973 | etot = -109.103577393152 +65000 ekin = 10.6704349910448 | erot = 11.6124881615164 | epot = -133.950498994477 | etot = -111.667575841916 +66000 ekin = 10.5670030718972 | erot = 10.8876772742217 | epot = -133.847500084089 | etot = -112.39281973797 +67000 ekin = 10.7868181650423 | erot = 11.5085527656524 | epot = -133.790955553073 | etot = -111.495584622378 +68000 ekin = 11.3210825282139 | erot = 12.0516390700809 | epot = -133.788999651569 | etot = -110.416278053274 +69000 ekin = 11.4223846034049 | erot = 11.9043057631203 | epot = -133.879195860376 | etot = -110.552505493851 +70000 ekin = 11.7601725001356 | erot = 11.8946373824682 | epot = -133.974361358016 | etot = -110.319551475413 +71000 ekin = 11.9369565657213 | erot = 12.1587051890993 | epot = -134.06649094326 | etot = -109.970829188439 +72000 ekin = 12.2201356783385 | erot = 13.4203096414169 | epot = -134.148152400829 | etot = -108.507707081074 +73000 ekin = 11.7316097869837 | erot = 15.2661105057596 | epot = -134.197324788334 | etot = -107.199604495591 +74000 ekin = 11.5690454821182 | erot = 13.4185622894577 | epot = -134.084325017159 | etot = -109.096717245583 +75000 ekin = 11.3541437997286 | erot = 12.5773883852486 | epot = -133.907173454644 | etot = -109.975641269667 +76000 ekin = 11.740167238967 | erot = 12.0171543614756 | epot = -133.707208332066 | etot = -109.949886731623 +77000 ekin = 11.5941480714565 | erot = 11.3641007358234 | epot = -133.461741313057 | etot = -110.503492505777 +78000 ekin = 11.7433960085455 | erot = 11.5091759189829 | epot = -133.211758849829 | etot = -109.959186922301 +79000 ekin = 11.6812633246783 | erot = 11.1354353644819 | epot = -132.913438827558 | etot = -110.096740138397 +80000 ekin = 12.4071653100863 | erot = 9.00188979502124 | epot = -132.719598371346 | etot = -111.310543266239 +81000 ekin = 12.6725361317755 | erot = 10.0624404211498 | epot = -132.652952964947 | etot = -109.917976412022 +82000 ekin = 12.5350998837219 | erot = 10.0263772168773 | epot = -132.790356964392 | etot = -110.228879863793 +83000 ekin = 12.7855032943191 | erot = 10.8502686831836 | epot = -132.979108225794 | etot = -109.343336248291 +84000 ekin = 12.7147866504013 | erot = 12.0987110978396 | epot = -133.207699067029 | etot = -108.394201318788 +85000 ekin = 12.4318211562989 | erot = 13.8366282022955 | epot = -133.445467029335 | etot = -107.177017670741 +86000 ekin = 12.9409373725302 | erot = 11.7015118858333 | epot = -133.683038178489 | etot = -109.040588920126 +87000 ekin = 13.354234292103 | erot = 13.3370432943118 | epot = -133.969966837143 | etot = -107.278689250728 +88000 ekin = 13.5612268384264 | erot = 12.836777717707 | epot = -134.226306622826 | etot = -107.828302066693 +89000 ekin = 13.6432048747635 | erot = 12.6826068084665 | epot = -134.529852057328 | etot = -108.204040374098 +90000 ekin = 13.7316673862683 | erot = 13.6890146705956 | epot = -134.865860116451 | etot = -107.445178059587 +91000 ekin = 13.793156118478 | erot = 12.3833233041062 | epot = -135.075133149533 | etot = -108.898653726949 +92000 ekin = 14.149859068654 | erot = 13.335295026605 | epot = -135.149724950008 | etot = -107.664570854749 +93000 ekin = 13.4980981353872 | erot = 15.839915962006 | epot = -135.091526446813 | etot = -105.75351234942 +94000 ekin = 13.5365193696502 | erot = 16.1422521803842 | epot = -134.821112082621 | etot = -105.142340532587 +95000 ekin = 12.8768504224914 | erot = 16.5006661696424 | epot = -134.411357406747 | etot = -105.033840814613 +96000 ekin = 12.7317120655562 | erot = 17.9157627764991 | epot = -133.813467873532 | etot = -103.165993031477 +97000 ekin = 12.3620275480032 | erot = 15.8088677905014 | epot = -133.036335674756 | etot = -104.865440336251 +98000 ekin = 12.6047637501621 | erot = 15.6670590119394 | epot = -132.381652529338 | etot = -104.109829767237 +99000 ekin = 12.772362081575 | erot = 15.8664620748852 | epot = -131.817074700568 | etot = -103.178250544108 +100000 ekin = 12.9540440847007 | erot = 12.4848150466462 | epot = -131.419169306588 | etot = -105.980310175241 +101000 ekin = 12.8094026921687 | erot = 14.2352897206951 | epot = -131.233253678842 | etot = -104.188561265978 +102000 ekin = 12.9075167891449 | erot = 15.7903246648522 | epot = -131.287129201557 | etot = -102.58928774756 +103000 ekin = 12.8268218514855 | erot = 15.2926771721625 | epot = -131.552091540385 | etot = -103.432592516737 +104000 ekin = 12.860831753567 | erot = 15.6609633521036 | epot = -132.011631626406 | etot = -103.489836520735 +105000 ekin = 12.6856584399003 | erot = 15.8393109865105 | epot = -132.442611390941 | etot = -103.91764196453 +106000 ekin = 12.7490296627693 | erot = 16.4923225385789 | epot = -132.819026273508 | etot = -103.57767407216 +107000 ekin = 13.1257231720193 | erot = 15.9047147356431 | epot = -132.9779702812 | etot = -103.947532373538 +108000 ekin = 12.9781624509355 | erot = 16.7386244266203 | epot = -133.008694729617 | etot = -103.291907852061 +109000 ekin = 13.1080842306847 | erot = 17.3246912941556 | epot = -132.846381558103 | etot = -102.413606033263 +110000 ekin = 12.9475997478039 | erot = 16.7850636978276 | epot = -132.497755741303 | etot = -102.765092295671 +111000 ekin = 12.8408247556273 | erot = 14.6321690150569 | epot = -131.894060346807 | etot = -104.421066576123 +112000 ekin = 12.7390861304882 | erot = 15.1117102902424 | epot = -130.984815863023 | etot = -103.134019442292 +113000 ekin = 12.8023139379481 | erot = 14.2324468707309 | epot = -129.882034899179 | etot = -102.8472740905 +114000 ekin = 12.6751738711337 | erot = 13.4254865804269 | epot = -128.756084659542 | etot = -102.655424207982 +115000 ekin = 12.557402062209 | erot = 13.8313460573849 | epot = -127.640176987516 | etot = -101.251428867922 +116000 ekin = 12.2716056143536 | erot = 13.9615225919651 | epot = -126.709200713432 | etot = -100.476072507113 +117000 ekin = 12.2847487950703 | erot = 13.6658123026522 | epot = -125.940464748038 | etot = -99.9899036503155 +118000 ekin = 12.347565234157 | erot = 13.4953928075455 | epot = -125.314722779843 | etot = -99.4717647381409 +119000 ekin = 12.3072829088613 | erot = 11.56019171662 | epot = -125.058806664351 | etot = -101.19133203887 +120000 ekin = 12.6296065527395 | erot = 11.0377809484387 | epot = -125.099637270972 | etot = -101.432249769794 +121000 ekin = 12.9145904443762 | erot = 13.9293169064353 | epot = -125.374907702351 | etot = -98.5310003515397 +122000 ekin = 13.5256452707358 | erot = 14.3717971253563 | epot = -125.827679973218 | etot = -97.9302375771264 +123000 ekin = 13.198802866049 | erot = 13.8107684289809 | epot = -126.275164852546 | etot = -99.2655935575157 +124000 ekin = 13.4518200076391 | erot = 15.4211124799704 | epot = -126.829001981501 | etot = -97.9560694938919 +125000 ekin = 13.6280016089997 | erot = 14.8298658476017 | epot = -127.205034447317 | etot = -98.7471669907156 +126000 ekin = 14.0397253286273 | erot = 16.0000098172294 | epot = -127.428770535868 | etot = -97.3890353900114 +127000 ekin = 13.8129336121093 | erot = 15.8531342695909 | epot = -127.500620517311 | etot = -97.8345526356106 +128000 ekin = 14.5061529689428 | erot = 14.8309580426828 | epot = -127.382851147517 | etot = -98.0457401358917 +129000 ekin = 14.2869042038546 | erot = 12.5620727215151 | epot = -127.305998717116 | etot = -100.457021791747 +130000 ekin = 14.4107502489808 | erot = 10.7964820337384 | epot = -127.311709857223 | etot = -102.104477574504 +131000 ekin = 14.3444673612414 | erot = 10.5888492005681 | epot = -127.326961511477 | etot = -102.393644949667 +132000 ekin = 14.3594541413417 | erot = 10.320464075859 | epot = -127.305521202206 | etot = -102.625602985006 +133000 ekin = 14.1546729294946 | erot = 11.0859672393095 | epot = -127.303615695499 | etot = -102.062975526695 +134000 ekin = 14.0570010332958 | erot = 12.3312282654639 | epot = -127.315060459314 | etot = -100.926831160555 +135000 ekin = 13.8473879798681 | erot = 13.0027980951685 | epot = -127.252918803603 | etot = -100.402732728566 +136000 ekin = 13.4783448344795 | erot = 12.3181728167375 | epot = -127.18263098152 | etot = -101.386113330303 +137000 ekin = 13.3123106942823 | erot = 13.5051604453636 | epot = -127.08518294385 | etot = -100.267711804204 +138000 ekin = 13.4309678557282 | erot = 13.1985799236462 | epot = -127.143176389732 | etot = -100.513628610357 +139000 ekin = 14.0341574099361 | erot = 12.592173678287 | epot = -127.630455692374 | etot = -101.004124604151 +140000 ekin = 13.8065761622945 | erot = 13.5119869120374 | epot = -128.179355103039 | etot = -100.860792028707 +141000 ekin = 13.9214361852354 | erot = 13.3848320157243 | epot = -128.251831418661 | etot = -100.945563217702 +142000 ekin = 13.934909380203 | erot = 11.8831702139305 | epot = -128.331562017751 | etot = -102.513482423617 +143000 ekin = 14.0700905519444 | erot = 10.619272505908 | epot = -128.561461044053 | etot = -103.872097986201 +144000 ekin = 14.3846568066528 | erot = 11.0308870704306 | epot = -128.895057471406 | etot = -103.479513594323 +145000 ekin = 14.9295000268487 | erot = 11.80072002172 | epot = -129.156865883934 | etot = -102.426645835365 +146000 ekin = 15.0588681489582 | erot = 11.6178166529404 | epot = -129.47454946755 | etot = -102.797864665651 +147000 ekin = 15.2106427102622 | erot = 11.0376270042099 | epot = -129.927765438226 | etot = -103.679495723754 +148000 ekin = 15.0876610117964 | erot = 11.9374908285857 | epot = -130.557482212129 | etot = -103.532330371747 +149000 ekin = 14.7490538017439 | erot = 11.9315940063832 | epot = -131.322108511717 | etot = -104.641460703589 +150000 ekin = 15.2657424668262 | erot = 12.1726110910327 | epot = -131.985788180337 | etot = -104.547434622478 +151000 ekin = 14.5781518851264 | erot = 13.9496009411186 | epot = -132.673335698855 | etot = -104.14558287261 +152000 ekin = 14.5777113379811 | erot = 13.4755555746181 | epot = -133.162587051672 | etot = -105.109320139073 +153000 ekin = 14.6773814043059 | erot = 12.9849504561485 | epot = -133.330572771012 | etot = -105.668240910557 +154000 ekin = 14.8598979227303 | erot = 13.0480139509153 | epot = -133.356298154222 | etot = -105.448386280576 +155000 ekin = 14.5658462808371 | erot = 12.7291316324933 | epot = -133.159457277165 | etot = -105.864479363835 +156000 ekin = 14.6072311785003 | erot = 13.4815572745023 | epot = -132.755625124995 | etot = -104.666836671993 +157000 ekin = 14.7186895782839 | erot = 11.514964433911 | epot = -132.443538170593 | etot = -106.209884158398 +158000 ekin = 14.756915811197 | erot = 11.2678012861988 | epot = -132.19840267674 | etot = -106.173685579344 +159000 ekin = 14.5674148933329 | erot = 10.8738418737426 | epot = -131.950323387759 | etot = -106.509066620683 +160000 ekin = 14.0467728438122 | erot = 11.063386097205 | epot = -131.797209529149 | etot = -106.687050588132 +161000 ekin = 14.5555554295251 | erot = 12.8052370294303 | epot = -131.76970435803 | etot = -104.408911899074 +162000 ekin = 14.6977677167711 | erot = 12.2364421421908 | epot = -131.778479435647 | etot = -104.844269576685 +163000 ekin = 14.1196642871595 | erot = 12.9329860305353 | epot = -131.948814514085 | etot = -104.89616419639 +164000 ekin = 13.7898491622463 | erot = 13.0457286661398 | epot = -132.281155651746 | etot = -105.44557782336 +165000 ekin = 14.146767384781 | erot = 15.4611523406016 | epot = -132.760779804613 | etot = -103.15286007923 +166000 ekin = 14.6508841513351 | erot = 17.3890180629077 | epot = -133.236728473221 | etot = -101.196826258978 +167000 ekin = 15.0721587960347 | erot = 17.6227659908065 | epot = -133.680095808284 | etot = -100.985171021443 +168000 ekin = 14.1994828512195 | erot = 15.9037522618147 | epot = -134.055194827403 | etot = -103.951959714369 +169000 ekin = 14.1602341444753 | erot = 18.0296755447982 | epot = -134.449473646656 | etot = -102.259563957382 +170000 ekin = 14.0694306307775 | erot = 19.4725625534463 | epot = -134.692004642621 | etot = -101.150011458397 +171000 ekin = 13.7361512674535 | erot = 18.7505480644722 | epot = -134.786694998901 | etot = -102.299995666975 +172000 ekin = 13.5627257932729 | erot = 18.093237266307 | epot = -134.689962511105 | etot = -103.033999451525 +173000 ekin = 13.6193404079345 | erot = 18.3116904639331 | epot = -134.630527397265 | etot = -102.699496525397 +174000 ekin = 13.8652291607269 | erot = 17.9414686212446 | epot = -134.704751380789 | etot = -102.898053598817 +175000 ekin = 13.6178278396075 | erot = 16.01475083407 | epot = -134.841815041644 | etot = -105.209236367966 +176000 ekin = 14.2818264517968 | erot = 15.7467129433123 | epot = -135.135186152403 | etot = -105.106646757294 +177000 ekin = 13.9605374749723 | erot = 16.9682019434855 | epot = -135.553348493467 | etot = -104.624609075009 +178000 ekin = 14.1719985856751 | erot = 17.9568318814641 | epot = -136.147751073445 | etot = -104.018920606306 +179000 ekin = 14.5848015120145 | erot = 17.0815739296152 | epot = -136.819563786046 | etot = -105.153188344416 +180000 ekin = 14.5317430049169 | erot = 16.515035644651 | epot = -137.453724809158 | etot = -106.40694615959 +181000 ekin = 14.7963541253609 | erot = 15.6683381743307 | epot = -138.009004975563 | etot = -107.544312675871 +182000 ekin = 14.8779441014054 | erot = 14.4395053549216 | epot = -138.44189613322 | etot = -109.124446676893 +183000 ekin = 15.7558270527731 | erot = 12.9184044380285 | epot = -138.693559981229 | etot = -110.019328490427 +184000 ekin = 15.5143742044925 | erot = 13.3181825150061 | epot = -138.800057405125 | etot = -109.967500685627 +185000 ekin = 15.3652686778713 | erot = 14.6676409373754 | epot = -138.908865602223 | etot = -108.875955986977 +186000 ekin = 15.0348400978665 | erot = 15.3231102748848 | epot = -138.945875626631 | etot = -108.58792525388 +187000 ekin = 14.9176766057609 | erot = 16.6599898753524 | epot = -138.88156084498 | etot = -107.303894363866 +188000 ekin = 14.6921621349464 | erot = 18.1602885309884 | epot = -138.60499813301 | etot = -105.752547467075 +189000 ekin = 13.7408076240997 | erot = 16.4479475752207 | epot = -138.155816715908 | etot = -107.967061516588 +190000 ekin = 13.6152992340025 | erot = 17.7725230118411 | epot = -137.628867284981 | etot = -106.241045039138 +191000 ekin = 13.4728687325774 | erot = 18.0823791600731 | epot = -137.091957918931 | etot = -105.53671002628 +192000 ekin = 12.3530399718251 | erot = 19.8393244691615 | epot = -136.481023981569 | etot = -104.288659540582 +193000 ekin = 11.5299273102656 | erot = 19.1824282103537 | epot = -135.946553250796 | etot = -105.234197730177 +194000 ekin = 11.1649895000932 | erot = 18.9423306262241 | epot = -135.561409713864 | etot = -105.454089587546 +195000 ekin = 10.2365038832962 | erot = 16.2974974326929 | epot = -135.016356459364 | etot = -108.482355143375 +196000 ekin = 9.9052405548998 | erot = 15.4114866769535 | epot = -134.379903501341 | etot = -109.063176269488 +197000 ekin = 10.5101662173868 | erot = 13.2519428202659 | epot = -133.773926980255 | etot = -110.011817942602 +198000 ekin = 10.0701100246755 | erot = 12.1224401786724 | epot = -133.192517881119 | etot = -110.999967677771 +199000 ekin = 10.0888815862907 | erot = 14.6060699047979 | epot = -132.831052684003 | etot = -108.136101192915 +200000 ekin = 10.2713328348432 | erot = 14.1677382732657 | epot = -132.499452328271 | etot = -108.060381220162 +201000 ekin = 9.67279836297051 | erot = 17.4741053490013 | epot = -131.99405625743 | etot = -104.847152545458 +202000 ekin = 9.42113475905542 | erot = 15.2416466004391 | epot = -131.442522675496 | etot = -106.779741316001 +203000 ekin = 9.0781733153247 | erot = 15.1373499225716 | epot = -130.854993475045 | etot = -106.639470237149 +204000 ekin = 8.64036139073472 | erot = 17.435031602458 | epot = -130.304718885752 | etot = -104.22932589256 +205000 ekin = 8.66192717162963 | erot = 17.8705703808059 | epot = -129.744393097525 | etot = -103.211895545089 +206000 ekin = 8.18798685710702 | erot = 16.9494530844962 | epot = -129.347297685166 | etot = -104.209857743563 +207000 ekin = 7.88269489811464 | erot = 18.0934252936306 | epot = -128.990899660502 | etot = -103.014779468757 +208000 ekin = 8.12847467633978 | erot = 18.4474275963927 | epot = -128.638908979831 | etot = -102.063006707099 +209000 ekin = 8.26627077414831 | erot = 17.1117207999031 | epot = -128.23848022138 | etot = -102.860488647329 +210000 ekin = 8.57369266047589 | erot = 17.032945225006 | epot = -127.514761594822 | etot = -101.908123709341 +211000 ekin = 8.18082139293309 | erot = 15.8142422862498 | epot = -126.729751967164 | etot = -102.734688287982 +212000 ekin = 9.07705835356712 | erot = 15.9995543237684 | epot = -125.964981789987 | etot = -100.888369112651 +213000 ekin = 9.76583660780628 | erot = 15.8151382659827 | epot = -125.199540834626 | etot = -99.6185659608372 +214000 ekin = 9.73283924990857 | erot = 16.6768685665889 | epot = -124.440549725109 | etot = -98.0308419086116 +215000 ekin = 10.1664065327728 | erot = 16.0847590616496 | epot = -123.79380778278 | etot = -97.5426421883573 +216000 ekin = 10.3574466909358 | erot = 14.6556450781529 | epot = -123.28062097795 | etot = -98.2675292088615 +217000 ekin = 9.99430963257152 | erot = 14.6958322737206 | epot = -123.189352423249 | etot = -98.499210516957 +218000 ekin = 10.1271230685036 | erot = 16.0494811167673 | epot = -123.437228010009 | etot = -97.2606238247383 +219000 ekin = 10.4093264435591 | erot = 17.1225695976585 | epot = -123.698309155169 | etot = -96.1664131139511 +220000 ekin = 10.5602197780445 | erot = 16.2275384087012 | epot = -124.065089165668 | etot = -97.277330978922 +221000 ekin = 10.9045703829906 | erot = 18.0174254671399 | epot = -124.727084208592 | etot = -95.8050883584616 +222000 ekin = 11.040495548172 | erot = 17.5416727186541 | epot = -125.550268118699 | etot = -96.9680998518726 +223000 ekin = 11.1981785017269 | erot = 18.164520187603 | epot = -126.473672051786 | etot = -97.1109733624564 +224000 ekin = 12.3865134633279 | erot = 17.2503270676206 | epot = -127.415472901141 | etot = -97.7786323701921 +225000 ekin = 13.4632742183497 | erot = 16.909295138679 | epot = -128.40622689616 | etot = -98.0336575391309 +226000 ekin = 14.1793039795669 | erot = 16.7746173675137 | epot = -129.250401073249 | etot = -98.2964797261683 +227000 ekin = 14.8975736064985 | erot = 17.3200491535059 | epot = -129.944415508111 | etot = -97.7267927481065 +228000 ekin = 15.2580858632895 | erot = 17.2813783440679 | epot = -130.50979767698 | etot = -97.970333469623 +229000 ekin = 15.2815972995915 | erot = 18.1327345586269 | epot = -130.858522010649 | etot = -97.4441901524304 +230000 ekin = 14.9973822396235 | erot = 17.8215863917617 | epot = -130.974519927144 | etot = -98.1555512957592 +231000 ekin = 15.4944447453545 | erot = 16.2505631688955 | epot = -130.85331196464 | etot = -99.1083040503902 +232000 ekin = 15.5013714729644 | erot = 16.2360267966493 | epot = -130.500978065803 | etot = -98.7635797961897 +233000 ekin = 15.6475288254976 | erot = 15.1355009388718 | epot = -130.001130700983 | etot = -99.2181009366136 +234000 ekin = 14.9928070596118 | erot = 14.4561491773725 | epot = -129.212554811537 | etot = -99.7635985745524 +235000 ekin = 14.1500040050198 | erot = 13.5773795570139 | epot = -128.226927217841 | etot = -100.499543655807 +236000 ekin = 14.4337875956183 | erot = 10.7128375101057 | epot = -127.271678633039 | etot = -102.125053527315 +237000 ekin = 14.5718229916728 | erot = 9.51868813665584 | epot = -126.478805285378 | etot = -102.38829415705 +238000 ekin = 14.5641840406761 | erot = 10.4514244387947 | epot = -125.959186005466 | etot = -100.943577525995 +239000 ekin = 14.7945250169988 | erot = 11.969263456021 | epot = -125.65407099266 | etot = -98.89028251964 +240000 ekin = 14.0676596483411 | erot = 13.0566366120945 | epot = -125.489156131504 | etot = -98.364859871068 +241000 ekin = 14.7580193710404 | erot = 15.6473002667172 | epot = -125.66357027176 | etot = -95.2582506340023 +242000 ekin = 15.0062171423708 | erot = 15.5223047402974 | epot = -126.083825388996 | etot = -95.5553035063272 +243000 ekin = 14.7207315030811 | erot = 18.4914286449845 | epot = -126.572433200165 | etot = -93.3602730520994 +244000 ekin = 15.0653849672011 | erot = 19.6152150630557 | epot = -127.121940701804 | etot = -92.4413406715474 +245000 ekin = 14.5826576895288 | erot = 20.3516097643047 | epot = -127.553594792066 | etot = -92.6193273382324 +246000 ekin = 13.9733910446231 | erot = 19.6995579979128 | epot = -127.855154542609 | etot = -94.182205500073 +247000 ekin = 13.736300165071 | erot = 20.1509121154037 | epot = -127.994211800693 | etot = -94.106999520218 +248000 ekin = 13.4538859747754 | erot = 18.603950634457 | epot = -127.933960738259 | etot = -95.8761241290265 +249000 ekin = 13.297290371713 | erot = 16.5376067949551 | epot = -127.726266783486 | etot = -97.8913696168181 +250000 ekin = 13.0769443442147 | erot = 15.5723980218652 | epot = -127.384478077717 | etot = -98.7351357116367 +251000 ekin = 12.3569665649421 | erot = 14.4296804417377 | epot = -127.05572435213 | etot = -100.26907734545 +252000 ekin = 12.2031777119723 | erot = 12.4241877259964 | epot = -126.724280026054 | etot = -102.096914588085 +253000 ekin = 12.3738435396613 | erot = 14.5862876200654 | epot = -126.430208509831 | etot = -99.4700773501048 +254000 ekin = 12.701123410553 | erot = 11.9848764326328 | epot = -126.255809655633 | etot = -101.569809812447 +255000 ekin = 12.3382365581446 | erot = 12.7694066951398 | epot = -126.233303332426 | etot = -101.125660079142 +256000 ekin = 12.5719056004921 | erot = 11.5455936083012 | epot = -126.375065873605 | etot = -102.257566664812 +257000 ekin = 12.8416394174466 | erot = 10.7766996711506 | epot = -126.680049307901 | etot = -103.061710219303 +258000 ekin = 12.9127876656524 | erot = 10.6100975371551 | epot = -127.056048348568 | etot = -103.533163145761 +259000 ekin = 13.0763581338929 | erot = 12.1546697170536 | epot = -127.528741703229 | etot = -102.297713852282 +260000 ekin = 12.9774755067595 | erot = 11.7128970638702 | epot = -127.854225807735 | etot = -103.163853237105 +261000 ekin = 12.6289865133086 | erot = 11.916003948093 | epot = -128.074160501116 | etot = -103.529170039715 +262000 ekin = 12.7023707694459 | erot = 11.5117802208444 | epot = -128.203484535596 | etot = -103.989333545305 +263000 ekin = 12.6698225025792 | erot = 11.6383988496484 | epot = -128.150951306963 | etot = -103.842729954735 +264000 ekin = 12.7498512344178 | erot = 11.747728649697 | epot = -128.001417548791 | etot = -103.503837664677 +265000 ekin = 12.7016227310984 | erot = 12.8720320892253 | epot = -127.952383302815 | etot = -102.378728482492 +266000 ekin = 12.8942439084782 | erot = 12.8567176427997 | epot = -128.012852928163 | etot = -102.261891376885 +267000 ekin = 13.0340848907472 | erot = 11.6602421677083 | epot = -128.191216268543 | etot = -103.496889210087 +268000 ekin = 13.74589289983 | erot = 11.7671487795819 | epot = -128.563005843981 | etot = -103.049964164569 +269000 ekin = 13.9144500485916 | erot = 12.0904513989345 | epot = -128.873355694132 | etot = -102.868454246606 +270000 ekin = 13.5038302515385 | erot = 13.2027756375057 | epot = -129.228046693482 | etot = -102.521440804438 +271000 ekin = 13.1726853474607 | erot = 14.5028204858769 | epot = -129.509496883975 | etot = -101.833991050637 +272000 ekin = 13.1912017675959 | erot = 13.5128916820094 | epot = -129.700425481901 | etot = -102.996332032296 +273000 ekin = 12.9622515947264 | erot = 12.8466394726389 | epot = -129.921650080588 | etot = -104.112759013222 +274000 ekin = 12.5726481833756 | erot = 13.144678909737 | epot = -130.003176276943 | etot = -104.28584918383 +275000 ekin = 12.2148607636527 | erot = 13.2928615382628 | epot = -129.750232770451 | etot = -104.242510468535 +276000 ekin = 11.5576072728742 | erot = 11.9452733541113 | epot = -129.307440448112 | etot = -105.804559821127 +277000 ekin = 11.0565703290287 | erot = 11.469754008817 | epot = -128.75449578412 | etot = -106.228171446274 +278000 ekin = 10.7140705151042 | erot = 12.8871671766821 | epot = -128.25525823396 | etot = -104.654020542174 +279000 ekin = 10.2324972238429 | erot = 12.7118920306067 | epot = -127.872408298753 | etot = -104.928019044303 +280000 ekin = 9.79931602143696 | erot = 13.8984293718546 | epot = -127.807598666717 | etot = -104.109853273425 +281000 ekin = 9.96767949511765 | erot = 14.9654599630386 | epot = -127.757791381375 | etot = -102.824651923219 +282000 ekin = 9.89651453389989 | erot = 13.5038073340885 | epot = -127.982178238681 | etot = -104.581856370693 +283000 ekin = 9.35876750231768 | erot = 15.0311658542219 | epot = -128.425494240096 | etot = -104.035560883557 +284000 ekin = 8.57796244132644 | erot = 17.1817140478391 | epot = -129.113884013508 | etot = -103.354207524343 +285000 ekin = 9.05859694880589 | erot = 17.9339958923453 | epot = -130.133829218508 | etot = -103.141236377357 +286000 ekin = 9.17556209977891 | erot = 18.2995006002098 | epot = -131.242009857551 | etot = -103.766947157562 +287000 ekin = 9.39155514425713 | erot = 17.9196244698037 | epot = -132.27033351819 | etot = -104.959153904129 +288000 ekin = 9.76851862303189 | erot = 17.6913296641995 | epot = -133.197079996702 | etot = -105.737231709471 +289000 ekin = 10.1309528932397 | erot = 14.7061979034103 | epot = -133.872197861025 | etot = -109.035047064375 +290000 ekin = 10.9195489558526 | erot = 15.1690523778334 | epot = -134.442096043655 | etot = -108.353494709969 +291000 ekin = 11.3604751581556 | erot = 13.153742270531 | epot = -134.942066208005 | etot = -110.427848779318 +292000 ekin = 12.1184001542666 | erot = 12.7399143491585 | epot = -135.347997739513 | etot = -110.489683236088 +293000 ekin = 12.5651917109573 | erot = 13.5564554248973 | epot = -135.657332732208 | etot = -109.535685596353 +294000 ekin = 13.2393207416801 | erot = 11.835377731584 | epot = -135.972747963976 | etot = -110.898049490712 +295000 ekin = 14.0110196704011 | erot = 11.3649738472938 | epot = -136.372700304619 | etot = -110.996706786924 +296000 ekin = 14.7267764120059 | erot = 13.5793475441506 | epot = -136.743277666314 | etot = -108.437153710158 +297000 ekin = 15.2715627348123 | erot = 11.5626347691872 | epot = -137.087873604616 | etot = -110.253676100617 +298000 ekin = 16.0387776845994 | erot = 12.8157712333341 | epot = -137.568618159699 | etot = -108.714069241765 +299000 ekin = 16.587224686565 | erot = 13.5924474386199 | epot = -138.038387602089 | etot = -107.858715476904 +300000 ekin = 16.9700828590548 | erot = 13.2635259234366 | epot = -138.350224271807 | etot = -108.116615489315 +301000 ekin = 17.5403695703678 | erot = 12.344461606446 | epot = -138.564780141525 | etot = -108.679948964711 +302000 ekin = 17.999368780733 | erot = 10.9002774435477 | epot = -138.669984344615 | etot = -109.770338120335 +303000 ekin = 18.5119335743994 | erot = 11.3459589833676 | epot = -138.702590892745 | etot = -108.844698334978 +304000 ekin = 18.9041713193929 | erot = 9.35010741615854 | epot = -138.69532616302 | etot = -110.441047427468 +305000 ekin = 19.4425597436692 | erot = 9.42197838138271 | epot = -138.633141612569 | etot = -109.768603487517 +306000 ekin = 19.6036016605872 | erot = 10.6931976987772 | epot = -138.477912570479 | etot = -108.181113211115 +307000 ekin = 19.3417236015309 | erot = 13.2387828544056 | epot = -138.253199109005 | etot = -105.672692653069 +308000 ekin = 18.6999426944204 | erot = 11.973083632259 | epot = -137.851569596535 | etot = -107.178543269856 +309000 ekin = 18.7265657872805 | erot = 13.0303472217923 | epot = -137.317309351105 | etot = -105.560396342032 +310000 ekin = 17.8195957255941 | erot = 14.0238269204621 | epot = -136.848405156991 | etot = -105.004982510935 +311000 ekin = 17.1255719645332 | erot = 15.2230056343622 | epot = -136.455665695132 | etot = -104.107088096236 +312000 ekin = 17.5406156481837 | erot = 16.4951001106738 | epot = -136.079726861853 | etot = -102.044011102996 +313000 ekin = 17.1670923816363 | erot = 15.0877984771809 | epot = -135.822923328133 | etot = -103.568032469316 +314000 ekin = 16.6423728735091 | erot = 15.2891889046024 | epot = -135.810853367455 | etot = -103.879291589344 +315000 ekin = 16.7627241814776 | erot = 14.6381862323553 | epot = -135.936566495695 | etot = -104.535656081862 +316000 ekin = 16.7205036269676 | erot = 15.3512491017753 | epot = -136.088132270724 | etot = -104.016379541981 +317000 ekin = 17.366695391312 | erot = 15.0403764000411 | epot = -136.090944178317 | etot = -103.683872386964 +318000 ekin = 17.3898541429783 | erot = 14.4562587649093 | epot = -136.029567624113 | etot = -104.183454716225 +319000 ekin = 17.6468368920276 | erot = 13.5657924751129 | epot = -135.837201238631 | etot = -104.62457187149 +320000 ekin = 17.853845424944 | erot = 11.4555633526327 | epot = -135.634795052626 | etot = -106.325386275049 +321000 ekin = 18.4774011194484 | erot = 9.47340321644106 | epot = -135.396484896295 | etot = -107.445680560405 +322000 ekin = 18.5638208747372 | erot = 10.5540356873042 | epot = -135.178405880719 | etot = -106.060549318678 +323000 ekin = 18.3144849132937 | erot = 9.18750574356535 | epot = -135.011277898535 | etot = -107.509287241676 +324000 ekin = 18.2814120547138 | erot = 8.43295922987849 | epot = -134.870516827034 | etot = -108.156145542441 +325000 ekin = 17.6828287811198 | erot = 9.25503886901379 | epot = -134.72004058206 | etot = -107.782172931927 +326000 ekin = 17.5682068543231 | erot = 8.80877184189272 | epot = -134.518753123174 | etot = -108.141774426958 +327000 ekin = 17.563579091233 | erot = 9.26405936905546 | epot = -134.407298439375 | etot = -107.579659979087 +328000 ekin = 17.6947130932733 | erot = 10.1923998064966 | epot = -134.311937694853 | etot = -106.424824795083 +329000 ekin = 17.1881472843045 | erot = 9.42382068529237 | epot = -134.061202456107 | etot = -107.44923448651 +330000 ekin = 16.7033164328865 | erot = 10.5958861015874 | epot = -133.644326190092 | etot = -106.345123655618 +331000 ekin = 16.5614873472988 | erot = 11.0963106255071 | epot = -133.114955864068 | etot = -105.457157891263 +332000 ekin = 15.344800831015 | erot = 10.5204968548347 | epot = -132.655714437217 | etot = -106.790416751368 +333000 ekin = 14.8824601261092 | erot = 11.0665055647672 | epot = -132.381703135978 | etot = -106.432737445102 +334000 ekin = 14.3520097856488 | erot = 11.2693925718679 | epot = -132.234967905192 | etot = -106.613565547675 +335000 ekin = 13.3400126008158 | erot = 11.5365782005848 | epot = -132.005833272039 | etot = -107.129242470638 +336000 ekin = 13.4251377988672 | erot = 12.7016844832713 | epot = -131.693539084324 | etot = -105.566716802185 +337000 ekin = 13.0974476255357 | erot = 10.5699064068532 | epot = -131.267127574954 | etot = -107.599773542565 +338000 ekin = 13.6450169603266 | erot = 11.3468402093231 | epot = -130.910112680268 | etot = -105.918255510618 +339000 ekin = 13.6181925950493 | erot = 12.1076210040202 | epot = -130.557539825855 | etot = -104.831726226786 +340000 ekin = 13.7060735716503 | erot = 12.8412065521541 | epot = -130.462716763992 | etot = -103.915436640188 +341000 ekin = 13.7778063734593 | erot = 13.1174330704424 | epot = -130.531074545887 | etot = -103.635835101985 +342000 ekin = 13.954513538403 | erot = 13.7402525553091 | epot = -130.774043628587 | etot = -103.079277534875 +343000 ekin = 13.6604942473275 | erot = 15.5089663905455 | epot = -131.055721366082 | etot = -101.886260728209 +344000 ekin = 14.2665127121401 | erot = 12.2031321771093 | epot = -131.282570170384 | etot = -104.812925281134 +345000 ekin = 14.982149542259 | erot = 14.1635371069014 | epot = -131.519726557152 | etot = -102.374039907991 +346000 ekin = 14.998876481554 | erot = 13.4617445281837 | epot = -131.723744104871 | etot = -103.263123095133 +347000 ekin = 15.541259245477 | erot = 13.601421487498 | epot = -131.923412477975 | etot = -102.780731745 +348000 ekin = 16.7329536809704 | erot = 15.090740991205 | epot = -132.143772859728 | etot = -100.320078187552 +349000 ekin = 17.3861913016786 | erot = 15.1922827054211 | epot = -132.306356374554 | etot = -99.7278823674542 +350000 ekin = 16.8574823749626 | erot = 18.3600447459492 | epot = -132.445783817605 | etot = -97.2282566966928 +351000 ekin = 16.6164885604699 | erot = 17.7507419907115 | epot = -132.477967998207 | etot = -98.1107374470257 +352000 ekin = 16.3906985693055 | erot = 16.3395128451898 | epot = -132.469143894269 | etot = -99.7389324797738 +353000 ekin = 16.4418561748943 | erot = 15.3428425414812 | epot = -132.543386699625 | etot = -100.758687983249 +354000 ekin = 16.6947592950631 | erot = 15.1610311708645 | epot = -132.725354977831 | etot = -100.869564511904 +355000 ekin = 16.7054244183613 | erot = 15.2739548015032 | epot = -132.888828993417 | etot = -100.909449773552 +356000 ekin = 15.8418260139205 | erot = 15.6343326906158 | epot = -133.092904724418 | etot = -101.616746019881 +357000 ekin = 15.8177678978165 | erot = 15.2776312771737 | epot = -133.349964737571 | etot = -102.254565562581 +358000 ekin = 16.247272467314 | erot = 17.5237438978863 | epot = -133.533290253873 | etot = -99.7622738886724 +359000 ekin = 15.9369501984957 | erot = 16.4723204711401 | epot = -133.373483972013 | etot = -100.964213302377 +360000 ekin = 15.6524039179353 | erot = 16.0917756991532 | epot = -133.088827410712 | etot = -101.344647793623 +361000 ekin = 16.1255813737833 | erot = 14.6043819685595 | epot = -132.682676037011 | etot = -101.952712694669 +362000 ekin = 16.2084060425783 | erot = 15.3061306055287 | epot = -132.004572522378 | etot = -100.490035874271 +363000 ekin = 16.5841147977374 | erot = 13.2870116635265 | epot = -131.206997511749 | etot = -101.335871050485 +364000 ekin = 16.2264175141248 | erot = 13.4839607171259 | epot = -130.301334854897 | etot = -100.590956623646 +365000 ekin = 16.3338338884753 | erot = 11.8882794464809 | epot = -129.439123661589 | etot = -101.217010326633 +366000 ekin = 17.1178313527511 | erot = 10.6429828523485 | epot = -128.636953230029 | etot = -100.876139024929 +367000 ekin = 17.3978780298834 | erot = 10.6214323462969 | epot = -127.896731204461 | etot = -99.8774208282811 +368000 ekin = 18.3422043204519 | erot = 9.4920165520943 | epot = -127.35450483558 | etot = -99.5202839630333 +369000 ekin = 18.4267461523155 | erot = 7.58439614439429 | epot = -126.945478039691 | etot = -100.934335742981 +370000 ekin = 18.2591228784488 | erot = 7.91611442179113 | epot = -126.712837988326 | etot = -100.537600688086 +371000 ekin = 18.2272055256963 | erot = 8.48549388283735 | epot = -126.57487508976 | etot = -99.862175681226 +372000 ekin = 18.0229029350717 | erot = 8.16872677639403 | epot = -126.568133032703 | etot = -100.376503321237 +373000 ekin = 18.0182875091869 | erot = 8.52949424427823 | epot = -126.633731606883 | etot = -100.085949853418 +374000 ekin = 17.5191535636621 | erot = 8.7866303781134 | epot = -126.751870079523 | etot = -100.446086137747 +375000 ekin = 17.5729190729748 | erot = 11.0368009575165 | epot = -127.082054262238 | etot = -98.4723342317464 +376000 ekin = 18.0972024010139 | erot = 12.0869149457635 | epot = -127.446482398761 | etot = -97.2623650519836 +377000 ekin = 17.6238550669767 | erot = 13.7823413485362 | epot = -127.957012085504 | etot = -96.5508156699915 +378000 ekin = 17.1545260492794 | erot = 13.8789438569943 | epot = -128.483574679142 | etot = -97.4501047728679 +379000 ekin = 17.3943043447361 | erot = 15.6128954133663 | epot = -128.994286417227 | etot = -95.9870866591242 +380000 ekin = 16.9345655337106 | erot = 18.1586393022775 | epot = -129.430697636469 | etot = -94.3374928004806 +381000 ekin = 17.8592077966176 | erot = 16.952172224398 | epot = -130.21546363601 | etot = -95.404083614994 +382000 ekin = 17.6738126866299 | erot = 17.8907570066601 | epot = -130.472318203666 | etot = -94.907748510376 +383000 ekin = 17.3598919179248 | erot = 16.8602796085688 | epot = -130.370641785571 | etot = -96.1504702590775 +384000 ekin = 18.2785876510998 | erot = 16.1041146883972 | epot = -130.284480210515 | etot = -95.9017778710178 +385000 ekin = 18.0115952307709 | erot = 16.1845211065083 | epot = -130.175062220429 | etot = -95.9789458831495 +386000 ekin = 18.2027845423779 | erot = 13.5505429677105 | epot = -130.071894452599 | etot = -98.3185669425111 +387000 ekin = 19.0293092080126 | erot = 12.3123326888389 | epot = -130.135076599882 | etot = -98.7934347030301 +388000 ekin = 18.6600110494417 | erot = 12.2331355301054 | epot = -130.332797961397 | etot = -99.4396513818503 +389000 ekin = 18.818884817512 | erot = 12.7152045936026 | epot = -130.592939995127 | etot = -99.0588505840127 +390000 ekin = 18.6974666589397 | erot = 10.8179966323085 | epot = -130.78222296628 | etot = -101.266759675032 +391000 ekin = 18.3414303481244 | erot = 12.2662395181876 | epot = -131.036431663152 | etot = -100.42876179684 +392000 ekin = 18.5329248278577 | erot = 12.6118921508214 | epot = -131.466923523897 | etot = -100.322106545218 +393000 ekin = 18.5931926394875 | erot = 12.8938189916972 | epot = -132.085060887916 | etot = -100.598049256732 +394000 ekin = 18.2689521082511 | erot = 15.0363349114738 | epot = -132.658203470269 | etot = -99.3529164505442 +395000 ekin = 18.6758840400074 | erot = 16.5774071524663 | epot = -133.167812128949 | etot = -97.9145209364753 +396000 ekin = 18.4208033998166 | erot = 16.041020157979 | epot = -133.420028914843 | etot = -98.9582053570477 +397000 ekin = 18.4283974295758 | erot = 17.6803004336543 | epot = -133.424412246365 | etot = -97.3157143831351 +398000 ekin = 18.4760707507248 | erot = 16.8354806241528 | epot = -133.369641128673 | etot = -98.0580897537952 +399000 ekin = 18.0667158930869 | erot = 15.5802846351424 | epot = -133.22438235147 | etot = -99.5773818232405 +400000 ekin = 17.3629932701991 | erot = 14.8051530851039 | epot = -133.239266370825 | etot = -101.071120015522 +401000 ekin = 17.2940999376157 | erot = 16.6455729704891 | epot = -133.275703752707 | etot = -99.3360308446024 +402000 ekin = 17.3373502544325 | erot = 17.3495249767143 | epot = -133.263650452982 | etot = -98.5767752218353 +403000 ekin = 17.0362458779982 | erot = 16.4801854838531 | epot = -133.157361678239 | etot = -99.6409303163881 +404000 ekin = 17.5013218057167 | erot = 17.2356941364713 | epot = -132.956729120098 | etot = -98.2197131779096 +405000 ekin = 17.0802098794189 | erot = 16.960939476204 | epot = -132.73062826728 | etot = -98.6894789116567 +406000 ekin = 17.1407753969823 | erot = 16.5675801382684 | epot = -132.546431302203 | etot = -98.8380757669523 +407000 ekin = 17.5700320840176 | erot = 16.7173366740167 | epot = -132.354385760767 | etot = -98.0670170027328 +408000 ekin = 17.9123282076661 | erot = 15.7372438792219 | epot = -132.093303820899 | etot = -98.4437317340109 +409000 ekin = 18.044290976688 | erot = 16.407264301022 | epot = -131.981012061687 | etot = -97.5294567839774 +410000 ekin = 17.4352926916021 | erot = 16.3490998455989 | epot = -131.999734401999 | etot = -98.2153418647982 +411000 ekin = 17.0403229577767 | erot = 17.0106034249502 | epot = -131.927984341917 | etot = -97.8770579591898 +412000 ekin = 16.3738553108077 | erot = 15.0380907323597 | epot = -131.815285103374 | etot = -100.403339060206 +413000 ekin = 15.6919116030853 | erot = 17.2865003579153 | epot = -131.733742658542 | etot = -98.7553306975415 +414000 ekin = 15.6596268128862 | erot = 18.3746086998306 | epot = -131.584803652767 | etot = -97.5505681400504 +415000 ekin = 14.8929074608614 | erot = 17.7221778643748 | epot = -131.540961193749 | etot = -98.9258758685133 +416000 ekin = 14.4887531949694 | erot = 16.0376591524414 | epot = -131.440311706363 | etot = -100.913899358952 +417000 ekin = 14.1092266063953 | erot = 15.9394824142608 | epot = -131.425898951561 | etot = -101.377189930905 +418000 ekin = 13.5048216543633 | erot = 16.2965565979027 | epot = -131.446662451558 | etot = -101.645284199292 +419000 ekin = 13.3086351919324 | erot = 15.4549783534211 | epot = -131.453449134288 | etot = -102.689835588934 +420000 ekin = 13.0039130784646 | erot = 15.3952024087555 | epot = -131.719273036113 | etot = -103.320157548893 +421000 ekin = 12.9877601419768 | erot = 15.1190337961972 | epot = -132.049830775422 | etot = -103.943036837248 +422000 ekin = 12.554469558493 | erot = 16.7536314378964 | epot = -132.424089805828 | etot = -103.115988809439 +423000 ekin = 12.3222010360323 | erot = 14.8918300268163 | epot = -132.786217773111 | etot = -105.572186710262 +424000 ekin = 12.5012656891908 | erot = 14.7126562690067 | epot = -132.854779708475 | etot = -105.640857750277 +425000 ekin = 12.4166002750664 | erot = 16.1748358263138 | epot = -132.827420051655 | etot = -104.235983950275 +426000 ekin = 12.1981797043573 | erot = 15.3722763039744 | epot = -132.839512680494 | etot = -105.269056672162 +427000 ekin = 12.2165197755212 | erot = 15.2845443324948 | epot = -132.75768742892 | etot = -105.256623320904 +428000 ekin = 13.1144440915078 | erot = 15.6749776075794 | epot = -132.542738612485 | etot = -103.753316913397 +429000 ekin = 13.036052320167 | erot = 15.7209148357586 | epot = -132.22260768664 | etot = -103.465640530715 +430000 ekin = 13.6804158115964 | erot = 14.2380884060342 | epot = -131.771024384698 | etot = -103.852520167068 +431000 ekin = 13.9916031179658 | erot = 14.4553961722166 | epot = -131.156620565525 | etot = -102.709621275343 +432000 ekin = 13.8407074506787 | erot = 14.0482504895216 | epot = -130.497219933366 | etot = -102.608261993166 +433000 ekin = 13.9379330807462 | erot = 14.8523876478218 | epot = -129.700123346572 | etot = -100.909802618004 +434000 ekin = 14.1249100563244 | erot = 14.6514940517254 | epot = -128.827486006554 | etot = -100.051081898504 +435000 ekin = 14.0577137236944 | erot = 14.8667331330112 | epot = -128.014172796523 | etot = -99.0897259398178 +436000 ekin = 14.5305553563525 | erot = 14.077832522527 | epot = -127.226475749873 | etot = -98.6180878709938 +437000 ekin = 15.1830124290822 | erot = 14.1336118031537 | epot = -126.373743476486 | etot = -97.0571192442501 +438000 ekin = 16.1148966247471 | erot = 13.7238250343371 | epot = -125.603706556133 | etot = -95.7649848970485 +439000 ekin = 15.385679382347 | erot = 13.0371901783453 | epot = -125.011554691989 | etot = -96.5886851312965 +440000 ekin = 14.8956016821331 | erot = 13.2387714435016 | epot = -124.533132544974 | etot = -96.3987594193397 +441000 ekin = 15.1065254767362 | erot = 11.8972960070098 | epot = -124.250944728352 | etot = -97.2471232446062 +442000 ekin = 15.3644507419134 | erot = 10.7065439746187 | epot = -124.229899271249 | etot = -98.1589045547165 +443000 ekin = 15.3891963376255 | erot = 10.1101763676241 | epot = -124.493875210453 | etot = -98.9945025052031 +444000 ekin = 16.0632437745756 | erot = 10.4333528402067 | epot = -124.833925383649 | etot = -98.3373287688666 +445000 ekin = 17.2273822876834 | erot = 8.91547796476049 | epot = -125.383423644888 | etot = -99.2405633924442 +446000 ekin = 17.1389184638908 | erot = 9.12523748934503 | epot = -126.015232743036 | etot = -99.7510767898003 +447000 ekin = 17.377575602989 | erot = 8.67259461502235 | epot = -126.729888890992 | etot = -100.67971867298 +448000 ekin = 17.2411873858276 | erot = 10.5843952673172 | epot = -127.469866797344 | etot = -99.6442841441993 +449000 ekin = 16.5447004709401 | erot = 12.6570239249849 | epot = -127.967892349291 | etot = -98.7661679533661 +450000 ekin = 16.6696115448345 | erot = 13.660677404722 | epot = -128.35986377413 | etot = -98.0295748245735 +451000 ekin = 16.5552547561237 | erot = 16.503578149668 | epot = -128.634970955751 | etot = -95.5761380499589 +452000 ekin = 16.2155010684469 | erot = 17.0500352874338 | epot = -128.726789743404 | etot = -95.4612533875228 +453000 ekin = 16.2255379767424 | erot = 16.185189206655 | epot = -128.722337839339 | etot = -96.3116106559417 +454000 ekin = 16.5243165270907 | erot = 16.6985926110523 | epot = -128.556875352001 | etot = -95.3339662138579 +455000 ekin = 16.9760722657111 | erot = 17.8495892261178 | epot = -128.399530068863 | etot = -93.5738685770343 +456000 ekin = 16.9744890299368 | erot = 17.0726018893998 | epot = -128.193610158915 | etot = -94.1465192395783 +457000 ekin = 16.1512954354001 | erot = 16.737623335392 | epot = -127.967910997967 | etot = -95.0789922271744 +458000 ekin = 15.8580429496479 | erot = 16.4857785048016 | epot = -127.751523953145 | etot = -95.407702498695 +459000 ekin = 15.5887403100112 | erot = 15.4749874483398 | epot = -127.617668067827 | etot = -96.5539403094756 +460000 ekin = 15.0949705154881 | erot = 13.2973001244165 | epot = -127.598680189169 | etot = -99.2064095492648 +461000 ekin = 15.0290066467678 | erot = 14.29519361259 | epot = -127.707013966238 | etot = -98.3828137068801 +462000 ekin = 15.8077450100979 | erot = 13.6257527682163 | epot = -127.884476940387 | etot = -98.4509791620729 +463000 ekin = 16.062196194493 | erot = 14.3797480578408 | epot = -127.829474639376 | etot = -97.387530387042 +464000 ekin = 16.1624606718217 | erot = 13.3998051887236 | epot = -127.51699406138 | etot = -97.9547282008342 +465000 ekin = 15.6381101655691 | erot = 12.5725935623154 | epot = -127.066598022852 | etot = -98.8558942949679 +466000 ekin = 15.2407794586003 | erot = 13.3100076426715 | epot = -126.622194820008 | etot = -98.0714077187358 +467000 ekin = 15.0664135855113 | erot = 13.6942009748088 | epot = -126.28954890608 | etot = -97.5289343457599 +468000 ekin = 14.5001274424649 | erot = 15.1357469131307 | epot = -126.07424293658 | etot = -96.4383685809844 +469000 ekin = 13.8148903552505 | erot = 14.223999189392 | epot = -125.858567589752 | etot = -97.8196780451091 +470000 ekin = 12.6907212988909 | erot = 13.6918076668432 | epot = -125.767431927259 | etot = -99.3849029615245 +471000 ekin = 12.4289290086777 | erot = 15.0863192981982 | epot = -125.804921167394 | etot = -98.2896728605182 +472000 ekin = 12.1365487961463 | erot = 15.8579152946744 | epot = -125.988649611677 | etot = -97.9941855208562 +473000 ekin = 13.0961380363004 | erot = 16.1001497266475 | epot = -126.771177224312 | etot = -97.5748894613642 +474000 ekin = 13.3403983346927 | erot = 15.895679725814 | epot = -127.294879744049 | etot = -98.0588016835421 +475000 ekin = 13.3958404060839 | erot = 15.5810145881428 | epot = -127.668448007433 | etot = -98.691593013206 +476000 ekin = 12.8342624195179 | erot = 14.012167697525 | epot = -127.891612353104 | etot = -101.045182236061 +477000 ekin = 13.4994760162231 | erot = 14.5514425266847 | epot = -127.705505124345 | etot = -99.6545865814376 +478000 ekin = 13.0008910137509 | erot = 14.4625603245608 | epot = -127.285952890868 | etot = -99.8225015525561 +479000 ekin = 12.925623431067 | erot = 12.8402234582223 | epot = -126.723146755559 | etot = -100.957299866269 +480000 ekin = 12.6915178381984 | erot = 11.8974174666012 | epot = -126.064725410566 | etot = -101.475790105766 +481000 ekin = 11.9916396192061 | erot = 12.2214430216206 | epot = -125.413028349128 | etot = -101.199945708301 +482000 ekin = 11.3629431274558 | erot = 11.391757186839 | epot = -124.8621930605 | etot = -102.107492746205 +483000 ekin = 11.5689648109245 | erot = 10.144520666394 | epot = -124.438832864686 | etot = -102.725347387368 +484000 ekin = 11.4499537844141 | erot = 11.7371690424975 | epot = -124.381939468864 | etot = -101.194816641953 +485000 ekin = 12.0189710017623 | erot = 11.7434065697059 | epot = -124.614298842439 | etot = -100.851921270971 +486000 ekin = 11.8991797933449 | erot = 13.5151264595704 | epot = -125.077358922215 | etot = -99.6630526693001 +487000 ekin = 12.4219195894054 | erot = 15.6605158990156 | epot = -125.929338188086 | etot = -97.8469026996647 +488000 ekin = 12.8520167671218 | erot = 16.2319523237351 | epot = -126.955871195299 | etot = -97.8719021044424 +489000 ekin = 13.7133618431336 | erot = 18.3140519919298 | epot = -128.237887359736 | etot = -96.2104735246727 +490000 ekin = 14.2146690739332 | erot = 18.9961890015251 | epot = -129.588400932625 | etot = -96.3775428571665 +491000 ekin = 14.808905169883 | erot = 21.5224586397688 | epot = -131.015732216573 | etot = -94.6843684069208 +492000 ekin = 14.750712438806 | erot = 22.5923047841892 | epot = -132.246725890571 | etot = -94.9037086675762 +493000 ekin = 15.1077946421563 | erot = 22.6929093665649 | epot = -133.247303637476 | etot = -95.4465996287548 +494000 ekin = 15.1920275386136 | erot = 23.5057837098355 | epot = -133.917128945417 | etot = -95.2193176969681 +495000 ekin = 15.0480842601332 | erot = 21.4431285606056 | epot = -134.196913391918 | etot = -97.7057005711795 +496000 ekin = 14.801133841351 | erot = 22.137297148718 | epot = -134.202005678487 | etot = -97.2635746884177 +497000 ekin = 14.5566297317389 | erot = 22.9603809009053 | epot = -133.933825890348 | etot = -96.4168152577042 +498000 ekin = 14.6619206915101 | erot = 22.9348589273131 | epot = -133.417393773742 | etot = -95.8206141549183 +499000 ekin = 14.6543962596984 | erot = 18.7924434716854 | epot = -132.757790561971 | etot = -99.3109508305874 +500000 ekin = 14.7948775335471 | erot = 16.8704146240129 | epot = -131.958349808731 | etot = -100.293057651171 +501000 ekin = 14.8212816049331 | erot = 17.2091603638901 | epot = -131.118007497895 | etot = -99.0875655290715 +502000 ekin = 14.2885953758062 | erot = 15.85905487186 | epot = -130.39871612516 | etot = -100.251065877494 +503000 ekin = 14.0762344761913 | erot = 14.1483016387479 | epot = -129.744615024457 | etot = -101.520078909518 +504000 ekin = 14.176212959032 | erot = 14.2350898986543 | epot = -129.207198739059 | etot = -100.795895881373 +505000 ekin = 13.6888052577052 | erot = 14.2289443328037 | epot = -128.696137557374 | etot = -100.778387966865 +506000 ekin = 13.4857007103928 | erot = 11.6555737897757 | epot = -128.364531164014 | etot = -103.223256663846 +507000 ekin = 13.0537719068172 | erot = 10.7795083902701 | epot = -128.193789387401 | etot = -104.360509090314 +508000 ekin = 13.1162062822673 | erot = 11.4121783699166 | epot = -128.279833854618 | etot = -103.751449202435 +509000 ekin = 13.1836336688781 | erot = 11.5863056276099 | epot = -128.45911395506 | etot = -103.689174658572 +510000 ekin = 13.0280622782 | erot = 11.8450610227354 | epot = -128.740981895406 | etot = -103.86785859447 +511000 ekin = 12.3628109385324 | erot = 12.7404715566925 | epot = -128.944512647296 | etot = -103.841230152071 +512000 ekin = 12.3887761509538 | erot = 13.4980201010906 | epot = -128.966759710659 | etot = -103.079963458614 +513000 ekin = 12.6203594119359 | erot = 14.9620317911436 | epot = -128.917294459074 | etot = -101.334903255995 +514000 ekin = 12.416213783629 | erot = 12.5299068441166 | epot = -128.735514185956 | etot = -103.789393558211 +515000 ekin = 12.0294921527753 | erot = 13.3421264250705 | epot = -128.446078796814 | etot = -103.074460218968 +516000 ekin = 11.8441128618075 | erot = 12.277781080756 | epot = -128.103440698687 | etot = -103.981546756123 +517000 ekin = 12.3586706122186 | erot = 12.3670188016377 | epot = -128.082833904249 | etot = -103.357144490393 +518000 ekin = 12.9365280265603 | erot = 11.8762998706373 | epot = -128.22698743522 | etot = -103.414159538022 +519000 ekin = 13.6117924708073 | erot = 13.3273571491215 | epot = -128.635724945509 | etot = -101.69657532558 +520000 ekin = 14.1284257546955 | erot = 14.8580807891771 | epot = -129.210763866088 | etot = -100.224257322215 +521000 ekin = 14.2594823424047 | erot = 15.9120363152587 | epot = -129.920545116455 | etot = -99.7490264587917 +522000 ekin = 14.6923115374459 | erot = 15.7230660161783 | epot = -130.676867164244 | etot = -100.26148961062 +523000 ekin = 15.8340959189976 | erot = 15.7547714850755 | epot = -131.59187880646 | etot = -100.003011402387 +524000 ekin = 15.9462671339903 | erot = 16.1578758631154 | epot = -132.52371992845 | etot = -100.419576931344 +525000 ekin = 15.813201014982 | erot = 14.802508044054 | epot = -133.377920150286 | etot = -102.76221109125 +526000 ekin = 15.9259293672298 | erot = 16.1371214076855 | epot = -134.291592712454 | etot = -102.228541937539 +527000 ekin = 15.9819142520504 | erot = 15.5862790563603 | epot = -135.192735086636 | etot = -103.624541778225 +528000 ekin = 16.1691928695597 | erot = 17.1936054197086 | epot = -136.054848670118 | etot = -102.69205038085 +529000 ekin = 15.8817769138475 | erot = 19.3393060367764 | epot = -136.763310777796 | etot = -101.542227827172 +530000 ekin = 15.5515554360964 | erot = 19.8324657382225 | epot = -137.157056151491 | etot = -101.773034977172 +531000 ekin = 14.9303544336884 | erot = 19.0533857282465 | epot = -137.248602719131 | etot = -103.264862557196 +532000 ekin = 14.6915272773098 | erot = 19.0390414117406 | epot = -136.996143110598 | etot = -103.265574421548 +533000 ekin = 13.9218469991517 | erot = 18.7667814804586 | epot = -136.361439999745 | etot = -103.672811520135 +534000 ekin = 13.4103769437142 | erot = 18.8946707342246 | epot = -135.40463976648 | etot = -103.099592088541 +535000 ekin = 12.6789216861393 | erot = 17.8184136269511 | epot = -134.182890960124 | etot = -103.685555647033 +536000 ekin = 12.590240564203 | erot = 17.6185115266883 | epot = -132.857306433374 | etot = -102.648554342482 +537000 ekin = 12.7801413064203 | erot = 18.0490344965301 | epot = -131.608606294163 | etot = -100.779430491213 +538000 ekin = 12.0877979797428 | erot = 14.9801227270707 | epot = -130.49452729631 | etot = -103.426606589496 +539000 ekin = 12.3249668177085 | erot = 13.0781131963431 | epot = -129.732435692574 | etot = -104.329355678523 +540000 ekin = 12.7893035389578 | erot = 9.75097061835908 | epot = -129.346688800889 | etot = -106.806414643573 +541000 ekin = 12.7487638514656 | erot = 9.97259012466338 | epot = -129.383324148842 | etot = -106.661970172713 +542000 ekin = 13.652289820802 | erot = 10.738186646458 | epot = -129.724457369635 | etot = -105.333980902375 +543000 ekin = 14.4952710603151 | erot = 10.2165874947633 | epot = -130.086121346986 | etot = -105.374262791908 +544000 ekin = 15.416882573394 | erot = 11.4128423966562 | epot = -130.51978905639 | etot = -103.69006408634 +545000 ekin = 16.1991969290116 | erot = 11.8259443121054 | epot = -130.995098171202 | etot = -102.969956930085 +546000 ekin = 16.7458919606058 | erot = 12.4861916085953 | epot = -131.293817426567 | etot = -102.061733857366 +547000 ekin = 17.1167854935215 | erot = 9.90508540311228 | epot = -131.450445770389 | etot = -104.428574873755 +548000 ekin = 17.5980170044881 | erot = 8.59899762550693 | epot = -131.534284690752 | etot = -105.337270060757 +549000 ekin = 18.05716372922 | erot = 9.03817412574295 | epot = -131.461799421632 | etot = -104.36646156667 +550000 ekin = 18.0110025502984 | erot = 8.75474126584266 | epot = -131.197169935683 | etot = -104.431426119542 +551000 ekin = 18.0766639239252 | erot = 8.53967490713076 | epot = -130.876590963895 | etot = -104.260252132839 +552000 ekin = 17.8245432639909 | erot = 8.21111901724959 | epot = -130.613873841209 | etot = -104.578211559969 +553000 ekin = 17.5785562404818 | erot = 8.1637249709468 | epot = -130.411446104862 | etot = -104.669164893433 +554000 ekin = 18.1123880413587 | erot = 9.24690423334698 | epot = -130.275148444209 | etot = -102.915856169503 +555000 ekin = 17.9212552367127 | erot = 9.62912969525877 | epot = -130.169859263365 | etot = -102.619474331394 +556000 ekin = 17.3952054982104 | erot = 10.6263113078829 | epot = -130.010818613481 | etot = -101.989301807388 +557000 ekin = 16.9877102103003 | erot = 9.66426744471381 | epot = -129.86176781953 | etot = -103.209790164516 +558000 ekin = 16.4865425164111 | erot = 10.8347141196074 | epot = -129.73204173083 | etot = -102.410785094812 +559000 ekin = 14.6833363987515 | erot = 13.8364712312426 | epot = -128.194049488042 | etot = -99.674241858048 +560000 ekin = 13.8032704865151 | erot = 16.3621868060878 | epot = -128.630373745615 | etot = -98.4649164530117 +561000 ekin = 15.490294368332 | erot = 14.8483889650737 | epot = -131.674752388104 | etot = -101.336069054698 +562000 ekin = 16.4428741862032 | erot = 17.5475675993354 | epot = -132.990492692958 | etot = -99.0000509074191 +563000 ekin = 17.1003382235047 | erot = 19.640250194249 | epot = -133.976850490626 | etot = -97.2362620728722 +564000 ekin = 16.8297751290314 | erot = 19.1525128665222 | epot = -134.481565057905 | etot = -98.4992770623515 +565000 ekin = 16.3252092422451 | erot = 19.1618918613524 | epot = -134.565272154893 | etot = -99.0781710512954 +566000 ekin = 17.2895019331068 | erot = 16.8462091007505 | epot = -134.327406255376 | etot = -100.191695221518 +567000 ekin = 17.0323906492612 | erot = 16.2918825563585 | epot = -133.70766075318 | etot = -100.383387547561 +568000 ekin = 16.3790772060084 | erot = 15.574422277605 | epot = -132.83958628787 | etot = -100.886086804257 +569000 ekin = 16.2273810520686 | erot = 14.7240543653566 | epot = -131.797679013765 | etot = -100.84624359634 +570000 ekin = 15.9900641522897 | erot = 13.4261011321613 | epot = -130.646318396574 | etot = -101.230153112123 +571000 ekin = 15.7066604174784 | erot = 13.0234217520948 | epot = -129.518264815906 | etot = -100.788182646333 +572000 ekin = 16.0092989285471 | erot = 12.1575559277608 | epot = -128.379111697494 | etot = -100.212256841186 +573000 ekin = 15.9708631343734 | erot = 11.1187133232187 | epot = -127.396033205366 | etot = -100.306456747774 +574000 ekin = 16.4336742572048 | erot = 11.0463709626913 | epot = -126.578179119945 | etot = -99.0981339000487 +575000 ekin = 16.6705776713588 | erot = 10.7073066200581 | epot = -125.724205448364 | etot = -98.3463211569468 +576000 ekin = 16.643261097378 | erot = 12.4216729485139 | epot = -125.152387316774 | etot = -96.0874532708816 +577000 ekin = 15.6029696585245 | erot = 12.0210027469721 | epot = -124.637013618676 | etot = -97.013041213179 +578000 ekin = 15.1217504082973 | erot = 11.4595910442715 | epot = -124.233033278189 | etot = -97.6516918256206 +579000 ekin = 15.0465935734355 | erot = 12.7262115365452 | epot = -123.793441452729 | etot = -96.020636342748 +580000 ekin = 15.0940489280731 | erot = 13.6051774356274 | epot = -123.331749104319 | etot = -94.6325227406182 +581000 ekin = 14.7781331191962 | erot = 13.1159956075504 | epot = -122.898867614539 | etot = -95.0047388877927 +582000 ekin = 15.6100957687545 | erot = 11.534434713536 | epot = -122.427694372763 | etot = -95.283163890472 +583000 ekin = 15.7489992202402 | erot = 11.4364124472658 | epot = -121.985823755297 | etot = -94.8004120877914 +584000 ekin = 15.8254878380624 | erot = 10.2058040644955 | epot = -121.640978549533 | etot = -95.6096866469753 +585000 ekin = 15.8487737856408 | erot = 8.71747367911913 | epot = -121.394720232222 | etot = -96.8284727674621 +586000 ekin = 15.9308434965333 | erot = 6.8128965677088 | epot = -121.46318607434 | etot = -98.7194460100977 +587000 ekin = 15.8799609085446 | erot = 7.01145208775909 | epot = -121.773232683032 | etot = -98.8818196867284 +588000 ekin = 16.4457907771307 | erot = 9.32918579174535 | epot = -122.366046753847 | etot = -96.5910701849708 +589000 ekin = 16.8324168458399 | erot = 9.1361453433059 | epot = -123.120906016409 | etot = -97.1523438272635 +590000 ekin = 17.7155015065396 | erot = 10.8010239309507 | epot = -123.950279101779 | etot = -95.4337536642889 +591000 ekin = 18.582172637572 | erot = 12.1434913540551 | epot = -124.74317051467 | etot = -94.0175065230431 +592000 ekin = 19.7287269455987 | erot = 11.640248069895 | epot = -125.49053884396 | etot = -94.1215638284665 +593000 ekin = 20.2421360449823 | erot = 11.4691273703594 | epot = -125.936877192475 | etot = -94.2256137771328 +594000 ekin = 20.8258968307947 | erot = 11.5067585781664 | epot = -126.003184271851 | etot = -93.6705288628895 +595000 ekin = 20.9016737450791 | erot = 11.1374359774499 | epot = -125.680251813537 | etot = -93.6411420910081 +596000 ekin = 20.5312730467165 | erot = 12.1007665172713 | epot = -125.005964164709 | etot = -92.3739246007213 +597000 ekin = 21.2832040757798 | erot = 11.0271699946615 | epot = -124.018711426703 | etot = -91.7083373562622 +598000 ekin = 21.6040849696085 | erot = 10.0992687087962 | epot = -122.785973741727 | etot = -91.0826200633223 +599000 ekin = 21.1832754570889 | erot = 9.77634716460214 | epot = -121.476563224164 | etot = -90.5169406024733 +600000 ekin = 20.1228831509292 | erot = 9.54773898830651 | epot = -120.17647917022 | etot = -90.5058570309846 +601000 ekin = 19.1118572595483 | erot = 8.11320736376245 | epot = -119.010980700425 | etot = -91.785916077114 +602000 ekin = 18.665680178544 | erot = 7.4830535665545 | epot = -118.045890820527 | etot = -91.8971570754285 +603000 ekin = 18.081995606827 | erot = 7.92648414432153 | epot = -117.479261710445 | etot = -91.4707819592969 +604000 ekin = 17.4910237608208 | erot = 8.46224773004699 | epot = -117.280073334434 | etot = -91.3268018435657 +605000 ekin = 16.4456067890573 | erot = 9.20099509670733 | epot = -117.313042448408 | etot = -91.6664405626436 +606000 ekin = 16.1733601636595 | erot = 11.093246978186 | epot = -117.38446139491 | etot = -90.1178542530648 +607000 ekin = 15.1981680377195 | erot = 13.1805232503445 | epot = -117.510376798243 | etot = -89.1316855101794 +608000 ekin = 14.0081061131211 | erot = 13.7561125379848 | epot = -117.649547699418 | etot = -89.8853290483125 +609000 ekin = 13.818830938552 | erot = 14.2766924193893 | epot = -117.637467628634 | etot = -89.5419442706926 +610000 ekin = 13.1121335077745 | erot = 16.045118377416 | epot = -117.371219818667 | etot = -88.2139679334762 +611000 ekin = 12.0976672808248 | erot = 15.1858927078526 | epot = -116.858556378552 | etot = -89.5749963898744 +612000 ekin = 11.9220029638036 | erot = 13.3855104580498 | epot = -116.373946806847 | etot = -91.066433384994 +613000 ekin = 11.3666160758114 | erot = 13.2728981904756 | epot = -115.771250337883 | etot = -91.1317360715958 +614000 ekin = 11.2524143895935 | erot = 11.9009495049358 | epot = -115.241963454889 | etot = -92.0885995603595 +615000 ekin = 11.1884819806374 | erot = 13.6569860280969 | epot = -114.774782544834 | etot = -89.9293145360998 +616000 ekin = 10.6499975272197 | erot = 15.2013862540199 | epot = -114.309207967121 | etot = -88.4578241858816 +617000 ekin = 10.4138402335121 | erot = 15.0033070762677 | epot = -113.953877170139 | etot = -88.5367298603587 +618000 ekin = 10.3874764562149 | erot = 16.4172186143102 | epot = -113.710134407831 | etot = -86.905439337306 +619000 ekin = 9.99028636695849 | erot = 14.7274727636021 | epot = -113.508001683668 | etot = -88.7902425531073 +620000 ekin = 10.3041883721209 | erot = 13.8526750931187 | epot = -113.308536373256 | etot = -89.1516729080167 +621000 ekin = 10.1555806788994 | erot = 13.963035038534 | epot = -113.272222139053 | etot = -89.1536064216194 +622000 ekin = 10.86693916419 | erot = 14.0813122989611 | epot = -113.376374288736 | etot = -88.4281228255848 +623000 ekin = 11.3859700250509 | erot = 14.8524083294346 | epot = -113.589012852683 | etot = -87.3506344981977 +624000 ekin = 11.6048296639596 | erot = 13.5297803701118 | epot = -113.839931482373 | etot = -88.7053214483019 +625000 ekin = 12.1696847808373 | erot = 13.4945782229098 | epot = -114.125840311987 | etot = -88.4615773082402 +626000 ekin = 13.3063758914076 | erot = 11.0407694649289 | epot = -114.542707544126 | etot = -90.195562187789 +627000 ekin = 14.0513781678418 | erot = 12.9296572169748 | epot = -115.235963654475 | etot = -88.2549282696589 +628000 ekin = 14.7386326295209 | erot = 14.2733655885988 | epot = -116.140527364528 | etot = -87.1285291464083 +629000 ekin = 16.0597037656505 | erot = 14.8674132821056 | epot = -117.325470573689 | etot = -86.3983535259332 +630000 ekin = 17.2708284639223 | erot = 16.7113994079231 | epot = -118.67269157756 | etot = -84.6904637057142 +631000 ekin = 19.0760838890113 | erot = 17.1201987673922 | epot = -120.170898337672 | etot = -83.9746156812687 +632000 ekin = 19.549583469596 | erot = 16.7553102323763 | epot = -121.774107568747 | etot = -85.4692138667745 +633000 ekin = 19.7557365237614 | erot = 19.5052241200048 | epot = -123.382136946336 | etot = -84.1211763025696 +634000 ekin = 20.3758046951383 | erot = 20.4839422619294 | epot = -124.793264832696 | etot = -83.9335178756281 +635000 ekin = 20.5084225289458 | erot = 20.7141390055288 | epot = -126.044346489046 | etot = -84.8217849545716 +636000 ekin = 21.1081835997456 | erot = 21.7042260881149 | epot = -127.030253954489 | etot = -84.2178442666289 +637000 ekin = 21.7890525197018 | erot = 22.3611764197008 | epot = -127.462306332383 | etot = -83.3120773929799 +638000 ekin = 22.8566093419233 | erot = 23.1784344200364 | epot = -127.315216811043 | etot = -81.2801730490835 +639000 ekin = 22.3429920008256 | erot = 22.0459046291129 | epot = -126.706799479394 | etot = -82.3179028494555 +640000 ekin = 22.6953942607299 | erot = 20.8983710819614 | epot = -125.829760713803 | etot = -82.2359953711113 +641000 ekin = 22.8439968772693 | erot = 21.0740721959676 | epot = -124.721138440745 | etot = -80.8030693675081 +642000 ekin = 22.1533451706583 | erot = 21.1494022467433 | epot = -123.447161286469 | etot = -80.144413869067 +643000 ekin = 21.5294868902541 | erot = 20.1256715660592 | epot = -122.008233998322 | etot = -80.3530755420084 +644000 ekin = 20.2303184656479 | erot = 19.3407148019869 | epot = -120.681831167764 | etot = -81.1107979001294 +645000 ekin = 19.4828971696373 | erot = 19.0195806413955 | epot = -119.467917319826 | etot = -80.9654395087931 +646000 ekin = 19.0662621367578 | erot = 18.9888559285631 | epot = -118.272684937573 | etot = -80.2175668722518 +647000 ekin = 18.6861208388155 | erot = 16.4218027074871 | epot = -117.232865439236 | etot = -82.1249418929329 +648000 ekin = 18.418772080989 | erot = 16.1392001141573 | epot = -116.443271389682 | etot = -81.8852991945353 +649000 ekin = 16.9720643990158 | erot = 15.679285405117 | epot = -115.834634277679 | etot = -83.1832844735462 +650000 ekin = 16.637818718134 | erot = 17.4493822417518 | epot = -115.341820195353 | etot = -81.254619235467 +651000 ekin = 16.7043030093967 | erot = 16.7313546097741 | epot = -115.376079299152 | etot = -81.9404216799809 +652000 ekin = 16.4646476925032 | erot = 17.3683673741032 | epot = -115.48194607439 | etot = -81.6489310077834 +653000 ekin = 15.8000469685932 | erot = 17.0265265526311 | epot = -115.746812156879 | etot = -82.9202386356544 +654000 ekin = 15.7743381483674 | erot = 19.3876348309309 | epot = -116.186419410868 | etot = -81.0244464315693 +655000 ekin = 15.6655810278436 | erot = 19.2583049313345 | epot = -116.555885603646 | etot = -81.6319996444684 +656000 ekin = 15.0368233093534 | erot = 20.8003287973529 | epot = -116.82925763844 | etot = -80.9921055317338 +657000 ekin = 15.1977678605749 | erot = 22.5087472235756 | epot = -116.936596984334 | etot = -79.2300819001832 +658000 ekin = 15.0298677342316 | erot = 21.6714000896342 | epot = -116.869137587512 | etot = -80.1678697636462 +659000 ekin = 14.8443959405137 | erot = 20.4195205180262 | epot = -116.673989819183 | etot = -81.410073360643 +660000 ekin = 14.5570644255729 | erot = 19.4853396657641 | epot = -116.400519641973 | etot = -82.3581155506359 +661000 ekin = 14.2956622818766 | erot = 18.7621543659755 | epot = -116.213425951533 | etot = -83.1556093036806 +662000 ekin = 14.4919431565361 | erot = 20.1886485654266 | epot = -115.918921077967 | etot = -81.2383293560043 +663000 ekin = 14.8058643406684 | erot = 20.6580010049446 | epot = -115.546581931323 | etot = -80.0827165857098 +664000 ekin = 14.7871760339976 | erot = 22.1135393371422 | epot = -115.398518278306 | etot = -78.497802907166 +665000 ekin = 15.8458781174239 | erot = 20.1244374174276 | epot = -115.392650343006 | etot = -79.4223348081541 +666000 ekin = 16.0080119400059 | erot = 18.1659687841157 | epot = -115.303268542373 | etot = -81.1292878182515 +667000 ekin = 15.5486521051748 | erot = 18.0884297532321 | epot = -115.256306296413 | etot = -81.6192244380064 +668000 ekin = 15.0598613033583 | erot = 15.4712674184192 | epot = -115.093834281093 | etot = -84.5627055593156 +669000 ekin = 15.3526157137167 | erot = 16.0088825474127 | epot = -115.00952385519 | etot = -83.6480255940608 +670000 ekin = 15.4977592110664 | erot = 14.8092487819138 | epot = -114.862532491762 | etot = -84.5555244987819 +671000 ekin = 15.4000237698432 | erot = 15.1143684799316 | epot = -114.652041425745 | etot = -84.1376491759703 +672000 ekin = 15.9713138534395 | erot = 14.5307653528988 | epot = -114.375144978471 | etot = -83.8730657721329 +673000 ekin = 16.3571505623909 | erot = 14.7153383635329 | epot = -113.918004164911 | etot = -82.8455152389876 +674000 ekin = 16.4861407399183 | erot = 13.3557709857525 | epot = -113.506238187029 | etot = -83.6643264613584 +675000 ekin = 16.4743983981331 | erot = 13.8105719239148 | epot = -113.022350157152 | etot = -82.737379835104 +676000 ekin = 17.3383460372365 | erot = 12.757377551601 | epot = -112.515050263435 | etot = -82.4193266745974 +677000 ekin = 16.9898565100054 | erot = 12.1680687389642 | epot = -112.128350557786 | etot = -82.9704253088166 +678000 ekin = 16.8525966578395 | erot = 13.7263413713123 | epot = -111.889145456694 | etot = -81.3102074275422 +679000 ekin = 16.9505937066578 | erot = 14.8954677234306 | epot = -111.616506596362 | etot = -79.7704451662738 +680000 ekin = 16.6414596570693 | erot = 14.6477182707077 | epot = -111.397557777114 | etot = -80.1083798493368 +681000 ekin = 16.2530255794803 | erot = 13.7865807840322 | epot = -111.318742772779 | etot = -81.2791364092661 +682000 ekin = 16.3185190504211 | erot = 14.6921548981951 | epot = -111.351569076462 | etot = -80.3408951278459 +683000 ekin = 16.2911111923816 | erot = 15.4238571396284 | epot = -111.548791079125 | etot = -79.8338227471145 +684000 ekin = 16.3651768582959 | erot = 14.9055126637841 | epot = -111.716864234947 | etot = -80.4461747128669 +685000 ekin = 15.9554620519382 | erot = 15.0240157618528 | epot = -111.878241765913 | etot = -80.8987639521215 +686000 ekin = 16.4059641913669 | erot = 15.3352984316397 | epot = -111.971770781358 | etot = -80.2305081583519 +687000 ekin = 16.7571821779775 | erot = 16.6079020554036 | epot = -112.02692872915 | etot = -78.6618444957691 +688000 ekin = 16.6415130117968 | erot = 15.8521345488749 | epot = -112.172800950489 | etot = -79.6791533898177 +689000 ekin = 16.7359898215401 | erot = 14.8035884446369 | epot = -112.53523866823 | etot = -80.9956604020534 +690000 ekin = 16.8520545819418 | erot = 14.9597259359453 | epot = -113.117923875801 | etot = -81.3061433579143 +691000 ekin = 17.1386154555738 | erot = 15.3420381306263 | epot = -113.815057780648 | etot = -81.3344041944475 +692000 ekin = 17.3543364338973 | erot = 17.3837703304784 | epot = -114.578602205326 | etot = -79.8404954409507 +693000 ekin = 18.236928358818 | erot = 17.1339159798889 | epot = -115.378509414152 | etot = -80.0076650754447 +694000 ekin = 17.1861910484986 | erot = 18.1297188911614 | epot = -116.139393340963 | etot = -80.8234834013025 +695000 ekin = 17.1237054673681 | erot = 18.1517844517828 | epot = -116.808974183386 | etot = -81.5334842642353 +696000 ekin = 17.4738329836767 | erot = 18.9867781591255 | epot = -117.420473407581 | etot = -80.9598622647786 +697000 ekin = 17.1553618265826 | erot = 19.5068840346769 | epot = -117.886125153115 | etot = -81.223879291855 +698000 ekin = 16.7865903997279 | erot = 19.0601681299166 | epot = -118.19902016553 | etot = -82.3522616358854 +699000 ekin = 16.2934280530717 | erot = 19.0599342090789 | epot = -118.052863064983 | etot = -82.6995008028323 +700000 ekin = 15.4184996147696 | erot = 15.9110837414063 | epot = -117.595973373478 | etot = -86.2663900173019 +701000 ekin = 15.5318785396331 | erot = 14.2265443299337 | epot = -117.037441525618 | etot = -87.2790186560516 +702000 ekin = 15.7357667092624 | erot = 15.1652334280863 | epot = -116.473846536182 | etot = -85.5728463988331 +703000 ekin = 15.2723305471281 | erot = 15.3880906719037 | epot = -115.787949915447 | etot = -85.1275286964155 +704000 ekin = 14.9831548145634 | erot = 16.7463413685097 | epot = -115.05972941091 | etot = -83.330233227837 +705000 ekin = 14.5159504582253 | erot = 16.6398789411266 | epot = -114.297577433871 | etot = -83.1417480345187 +706000 ekin = 14.5872231438258 | erot = 17.5787870360321 | epot = -113.518744454188 | etot = -81.35273427433 +707000 ekin = 14.9278866425061 | erot = 16.6557553871101 | epot = -112.751461632238 | etot = -81.1678196026222 +708000 ekin = 14.4328586823026 | erot = 15.5195587722882 | epot = -111.994936287192 | etot = -82.042518832601 +709000 ekin = 13.8576942695953 | erot = 14.1136534418066 | epot = -111.410050264174 | etot = -83.4387025527717 +710000 ekin = 13.5706587266072 | erot = 13.7463574518263 | epot = -111.040631911948 | etot = -83.7236157335143 +711000 ekin = 13.1978890368118 | erot = 13.1768388142301 | epot = -110.941500879792 | etot = -84.5667730287496 +712000 ekin = 13.3102169421158 | erot = 13.1640922590864 | epot = -110.967842198588 | etot = -84.4935329973858 +713000 ekin = 13.6132122765889 | erot = 12.3364585742912 | epot = -110.879608176168 | etot = -84.9299373252874 +714000 ekin = 14.7428498532989 | erot = 12.0295592979849 | epot = -111.015008669574 | etot = -84.2425995182899 +715000 ekin = 15.3901173158569 | erot = 12.7484723792576 | epot = -111.491503816928 | etot = -83.3529141218137 +716000 ekin = 15.3539152995683 | erot = 15.1814525656434 | epot = -112.277977254205 | etot = -81.7426093889929 +717000 ekin = 15.9160011253634 | erot = 15.8038627550558 | epot = -113.174131044634 | etot = -81.454267164215 +718000 ekin = 16.3504419499244 | erot = 15.4025864539449 | epot = -114.156959448308 | etot = -82.4039310444385 +719000 ekin = 16.549602317868 | erot = 14.5807668603065 | epot = -114.891534334078 | etot = -83.7611651559037 +720000 ekin = 16.699182133157 | erot = 13.8081822822405 | epot = -115.438802283192 | etot = -84.9314378677944 +721000 ekin = 17.1673185529944 | erot = 12.9193605231338 | epot = -115.861508293824 | etot = -85.7748292176956 +722000 ekin = 17.4322438179512 | erot = 12.6776690207364 | epot = -116.375570814202 | etot = -86.2656579755143 +723000 ekin = 18.5581458626413 | erot = 14.2424135829758 | epot = -116.917532631926 | etot = -84.1169731863093 +724000 ekin = 18.9428272620659 | erot = 15.165421285469 | epot = -117.57414912553 | etot = -83.465900577995 +725000 ekin = 19.441432399728 | erot = 15.7836923804543 | epot = -118.074905294794 | etot = -82.8497805146113 +726000 ekin = 20.2132558330506 | erot = 14.7911998387733 | epot = -118.490382568412 | etot = -83.4859268965885 +727000 ekin = 20.9690773603413 | erot = 11.3121249395298 | epot = -118.880706212445 | etot = -86.5995039125738 +728000 ekin = 21.4971860333606 | erot = 10.174445400751 | epot = -119.160483525573 | etot = -87.4888520914613 +729000 ekin = 21.8812710806639 | erot = 10.6840378391884 | epot = -119.399746884653 | etot = -86.8344379648003 +730000 ekin = 21.4809035479769 | erot = 10.7417210007781 | epot = -119.442086082618 | etot = -87.2194615338635 +731000 ekin = 20.4761865270565 | erot = 10.8248255192935 | epot = -119.278005568648 | etot = -87.9769935222981 +732000 ekin = 20.3680589172194 | erot = 10.678516662158 | epot = -119.003139163919 | etot = -87.9565635845412 +733000 ekin = 19.4298841117498 | erot = 11.8407837845394 | epot = -118.616695680095 | etot = -87.346027783806 +734000 ekin = 19.5819429337487 | erot = 12.4147186446835 | epot = -118.117352533724 | etot = -86.1206909552921 +735000 ekin = 19.0632000575252 | erot = 11.5927293968676 | epot = -117.616849772036 | etot = -86.9609203176429 +736000 ekin = 18.297506560165 | erot = 12.7308502117521 | epot = -117.091431606781 | etot = -86.0630748348637 +737000 ekin = 18.0538832577921 | erot = 10.7657920073953 | epot = -116.578648690768 | etot = -87.7589734255808 +738000 ekin = 17.421418619176 | erot = 12.5509163664985 | epot = -116.136132354182 | etot = -86.1637973685077 +739000 ekin = 17.0897370867241 | erot = 13.2088390637356 | epot = -115.640502304353 | etot = -85.3419261538932 +740000 ekin = 16.310117342326 | erot = 13.6200255516858 | epot = -115.050866589654 | etot = -85.1207236956421 +741000 ekin = 15.6365317806195 | erot = 14.019129912876 | epot = -114.449993391252 | etot = -84.7943316977568 +742000 ekin = 14.9732300630273 | erot = 15.7356270066579 | epot = -113.890619494628 | etot = -83.181762424943 +743000 ekin = 14.4083614596627 | erot = 16.5554398771082 | epot = -113.280494362843 | etot = -82.3166930260719 +744000 ekin = 13.03898614748 | erot = 15.4061319404246 | epot = -112.634742954922 | etot = -84.1896248670175 +745000 ekin = 13.1381721908975 | erot = 14.6690692508061 | epot = -112.009444415089 | etot = -84.2022029733852 +746000 ekin = 13.0326251674368 | erot = 13.5725220329178 | epot = -111.333092273034 | etot = -84.7279450726797 +747000 ekin = 12.8821095039388 | erot = 12.0155935329808 | epot = -110.787633139541 | etot = -85.8899301026215 +748000 ekin = 12.9584427751653 | erot = 11.5383896235378 | epot = -110.394048001213 | etot = -85.8972156025098 +749000 ekin = 12.3400213550355 | erot = 10.5815921772998 | epot = -110.143265497353 | etot = -87.221651965018 +750000 ekin = 11.5393734324413 | erot = 10.9845533382395 | epot = -109.959563791501 | etot = -87.4356370208202 +751000 ekin = 10.9222252305684 | erot = 11.6128989794224 | epot = -109.949578832544 | etot = -87.4144546225531 +752000 ekin = 10.8238329042319 | erot = 10.0479136602577 | epot = -110.149993490078 | etot = -89.278246925588 +753000 ekin = 11.4962089358426 | erot = 9.58927029980097 | epot = -110.492110868259 | etot = -89.4066316326155 +754000 ekin = 11.6378196030486 | erot = 9.80908458276957 | epot = -110.821288821443 | etot = -89.3743846356246 +755000 ekin = 12.38505496023 | erot = 8.99090744479519 | epot = -111.249098590009 | etot = -89.8731361849842 +756000 ekin = 12.7731677402928 | erot = 9.77341945625968 | epot = -111.842275371625 | etot = -89.2956881750728 +757000 ekin = 12.8115161379076 | erot = 12.7795055261822 | epot = -112.510161341528 | etot = -86.9191396774381 +758000 ekin = 13.5020359203668 | erot = 14.4715401370259 | epot = -113.210435142659 | etot = -85.2368590852658 +759000 ekin = 13.2381945175707 | erot = 16.983701060954 | epot = -113.881228857596 | etot = -83.6593332790709 +760000 ekin = 13.3246669671446 | erot = 14.6963642691986 | epot = -114.560324803731 | etot = -86.5392935673879 +761000 ekin = 14.0784624928702 | erot = 14.2932107965424 | epot = -115.370367666941 | etot = -86.9986943775289 +762000 ekin = 14.7915513624397 | erot = 13.904714415853 | epot = -116.143777057633 | etot = -87.4475112793401 +763000 ekin = 15.2123522918624 | erot = 15.2465001915023 | epot = -116.81256893766 | etot = -86.3537164542953 +764000 ekin = 14.8052789359422 | erot = 16.1650390125407 | epot = -117.411346708376 | etot = -86.4410287598929 +765000 ekin = 15.5310091315323 | erot = 15.2812812493463 | epot = -117.982434585728 | etot = -87.1701442048491 +766000 ekin = 15.994350647252 | erot = 14.2761412052699 | epot = -118.562864469692 | etot = -88.2923726171706 +767000 ekin = 16.2653623244275 | erot = 13.7064523675545 | epot = -119.093242354204 | etot = -89.121427662222 +768000 ekin = 16.3947126291507 | erot = 14.7588954053121 | epot = -119.6036559285 | etot = -88.450047894037 +769000 ekin = 15.629652360566 | erot = 12.0886911958527 | epot = -119.97790024693 | etot = -92.2595566905108 +770000 ekin = 15.7806956095376 | erot = 12.2052577997901 | epot = -120.284346707973 | etot = -92.2983932986457 +771000 ekin = 16.6370376614557 | erot = 13.2528225497813 | epot = -120.446347401408 | etot = -90.5564871901711 +772000 ekin = 16.9996640417653 | erot = 12.0570296338132 | epot = -120.44856845661 | etot = -91.3918747810311 +773000 ekin = 16.9898540586523 | erot = 10.6185471059335 | epot = -120.369839005892 | etot = -92.7614378413063 +774000 ekin = 16.8919394319844 | erot = 9.77617810301849 | epot = -120.229185976585 | etot = -93.561068441582 +775000 ekin = 16.5524346521886 | erot = 10.4045168893084 | epot = -120.094649134474 | etot = -93.137697592977 +776000 ekin = 16.2101595715457 | erot = 11.2240534564775 | epot = -120.110452870025 | etot = -92.676239842002 +777000 ekin = 16.7785554550484 | erot = 10.1287514469566 | epot = -120.151810661078 | etot = -93.2445037590733 +778000 ekin = 17.1166911974141 | erot = 9.50157485152149 | epot = -120.313848313001 | etot = -93.6955822640657 +779000 ekin = 17.6889693237664 | erot = 9.32976665587914 | epot = -120.610167321774 | etot = -93.5914313421284 +780000 ekin = 17.9806088731003 | erot = 9.33508062594656 | epot = -120.940873026538 | etot = -93.6251835274909 +781000 ekin = 18.5993438310554 | erot = 10.627473857285 | epot = -121.148642480253 | etot = -91.9218247919125 +782000 ekin = 19.2641311336065 | erot = 11.1079291456411 | epot = -121.32487065963 | etot = -90.9528103803828 +783000 ekin = 20.2812434331 | erot = 8.23327550658308 | epot = -121.316369254064 | etot = -92.8018503143813 +784000 ekin = 20.9752118637556 | erot = 8.15469782183701 | epot = -121.272107440927 | etot = -92.1421977553348 +785000 ekin = 21.8924066799283 | erot = 7.70304666368148 | epot = -121.238520205958 | etot = -91.6430668623479 +786000 ekin = 21.7796096028903 | erot = 8.04220753044906 | epot = -121.159628332142 | etot = -91.3378111988023 +787000 ekin = 22.1195259314042 | erot = 6.8282785893581 | epot = -120.922313278572 | etot = -91.9745087578098 +788000 ekin = 21.3828517102018 | erot = 6.99007001840233 | epot = -120.69597980518 | etot = -92.3230580765763 +789000 ekin = 21.936131278614 | erot = 5.79811923390562 | epot = -120.340814667307 | etot = -92.6065641547875 +790000 ekin = 21.8385813428668 | erot = 4.72762778556262 | epot = -120.048164377261 | etot = -93.481955248832 +791000 ekin = 21.8319066908171 | erot = 5.39355344376339 | epot = -119.853156156477 | etot = -92.6276960218966 +792000 ekin = 21.0658428104221 | erot = 5.79436809250518 | epot = -119.743288386152 | etot = -92.8830774832244 +793000 ekin = 19.8199186658772 | erot = 5.82943748935814 | epot = -119.596178428627 | etot = -93.9468222733916 +794000 ekin = 19.7672847441192 | erot = 5.59633501272583 | epot = -119.475585853262 | etot = -94.111966096417 +795000 ekin = 18.6499050116789 | erot = 8.31430007281567 | epot = -119.285414166791 | etot = -92.3212090822962 +796000 ekin = 17.9363655678375 | erot = 9.507008126683 | epot = -119.093130917218 | etot = -91.6497572226971 +797000 ekin = 17.6195070538523 | erot = 11.5281197691252 | epot = -118.913703089804 | etot = -89.7660762668261 +798000 ekin = 16.7416832038213 | erot = 10.8230200177241 | epot = -118.592676023165 | etot = -91.0279728016191 +799000 ekin = 15.9683628681919 | erot = 10.5008188359403 | epot = -118.118213389297 | etot = -91.6490316851645 +800000 ekin = 15.8328009163475 | erot = 10.6678350162836 | epot = -117.620684456068 | etot = -91.1200485234368 +801000 ekin = 15.8815393666215 | erot = 11.8801796924214 | epot = -117.150405220342 | etot = -89.3886861612996 +802000 ekin = 15.2912046436652 | erot = 12.3681708297557 | epot = -116.682465911253 | etot = -89.0230904378323 +803000 ekin = 15.0644332574077 | erot = 13.4381207505363 | epot = -116.228148754426 | etot = -87.7255947464824 +804000 ekin = 14.8698392773217 | erot = 12.3545854788909 | epot = -115.807242252982 | etot = -88.582817496769 +805000 ekin = 14.2149826847359 | erot = 11.5366482534163 | epot = -115.507222545212 | etot = -89.7555916070598 +806000 ekin = 14.1074639425469 | erot = 11.0928417857839 | epot = -115.376020508432 | etot = -90.1757147801011 +807000 ekin = 14.113570534875 | erot = 10.7403809857074 | epot = -115.500754282591 | etot = -90.6468027620081 +808000 ekin = 14.8515656803556 | erot = 9.93484379441975 | epot = -115.742973376619 | etot = -90.9565639018439 +809000 ekin = 15.5106263974934 | erot = 9.46177919939148 | epot = -116.039589606039 | etot = -91.067184009154 +810000 ekin = 15.3650711677996 | erot = 10.9192101328555 | epot = -116.36001113323 | etot = -90.0757298325749 +811000 ekin = 15.6996079985536 | erot = 11.3353249327696 | epot = -116.659308700673 | etot = -89.6243757693493 +812000 ekin = 15.5955589758704 | erot = 9.77769038449703 | epot = -116.933632012428 | etot = -91.5603826520602 +813000 ekin = 15.7905106860366 | erot = 10.0769482126314 | epot = -117.121213114681 | etot = -91.2537542160133 +814000 ekin = 15.836943371153 | erot = 10.4725840830616 | epot = -117.242992703304 | etot = -90.9334652490891 +815000 ekin = 15.7798728273714 | erot = 10.270859520781 | epot = -117.464478160431 | etot = -91.4137458122788 +816000 ekin = 15.5108139706635 | erot = 9.81402764178317 | epot = -117.700565923965 | etot = -92.375724311518 +817000 ekin = 14.9505026726033 | erot = 12.6345228166784 | epot = -117.993099747899 | etot = -90.4080742586175 +818000 ekin = 15.1200903840887 | erot = 12.1447825805719 | epot = -118.351925084352 | etot = -91.0870521196916 +819000 ekin = 14.4311436258796 | erot = 12.6781303279808 | epot = -118.826174003248 | etot = -91.7169000493874 +820000 ekin = 13.5072356830853 | erot = 12.3586951787113 | epot = -119.259399926334 | etot = -93.3934690645378 +821000 ekin = 13.4519855490784 | erot = 13.635560178739 | epot = -119.686972219316 | etot = -92.5994264914982 +822000 ekin = 13.2612756217885 | erot = 12.828076715774 | epot = -120.107052971282 | etot = -94.0177006337199 +823000 ekin = 13.6566874959119 | erot = 12.8519595303742 | epot = -120.692147426794 | etot = -94.183500400508 +824000 ekin = 13.6549705792837 | erot = 13.7641831570978 | epot = -121.262313617144 | etot = -93.8431598807624 +825000 ekin = 13.9319007132007 | erot = 14.8682888426075 | epot = -121.845959741125 | etot = -93.045770185317 +826000 ekin = 14.2062841472185 | erot = 14.0474169899914 | epot = -122.317101839548 | etot = -94.0634007023385 +827000 ekin = 14.6726774871556 | erot = 14.3687000686378 | epot = -122.63996326646 | etot = -93.5985857106662 +828000 ekin = 14.954904414193 | erot = 12.1762478618103 | epot = -122.850502321156 | etot = -95.7193500451532 +829000 ekin = 15.8405253719071 | erot = 12.0065735120163 | epot = -123.014458934709 | etot = -95.167360050786 +830000 ekin = 16.3737927574426 | erot = 11.8470255390997 | epot = -123.203517144017 | etot = -94.982698847475 +831000 ekin = 17.0141828340646 | erot = 11.2463282353398 | epot = -123.352294850051 | etot = -95.0917837806466 +832000 ekin = 17.3349692010058 | erot = 10.0974853526763 | epot = -123.490699679036 | etot = -96.0582451253537 +833000 ekin = 17.6111288592833 | erot = 9.39186517389969 | epot = -123.666551367413 | etot = -96.6635573342296 +834000 ekin = 17.8993253229693 | erot = 9.24560386945977 | epot = -123.969738347961 | etot = -96.824809155532 +835000 ekin = 18.3602247479247 | erot = 9.79891209034335 | epot = -124.198813308332 | etot = -96.0396764700638 +836000 ekin = 18.964054173631 | erot = 11.4834158200508 | epot = -124.485950275745 | etot = -94.0384802820636 +837000 ekin = 19.161629252954 | erot = 10.2394617340205 | epot = -124.746605863583 | etot = -95.3455148766088 +838000 ekin = 19.1740945620472 | erot = 9.13223901034505 | epot = -125.035058601471 | etot = -96.7287250290788 +839000 ekin = 19.7505157589066 | erot = 9.63496380125181 | epot = -125.284451947216 | etot = -95.8989723870572 +840000 ekin = 20.1471792177468 | erot = 9.10187944827153 | epot = -125.534736495681 | etot = -96.2856778296631 +841000 ekin = 19.6027548002793 | erot = 8.52546960166535 | epot = -125.680127019133 | etot = -97.5519026171889 +842000 ekin = 19.4863854237829 | erot = 9.54974707904911 | epot = -125.695704153012 | etot = -96.6595716501799 +843000 ekin = 19.155026075008 | erot = 10.3127317669629 | epot = -125.588742330561 | etot = -96.12098448859 +844000 ekin = 18.7487380479702 | erot = 9.96785575488987 | epot = -125.34545235114 | etot = -96.6288585482803 +845000 ekin = 18.2331914387742 | erot = 9.53282016412031 | epot = -125.057985349926 | etot = -97.2919737470317 +846000 ekin = 18.5216298811579 | erot = 10.6765011499907 | epot = -124.75053142677 | etot = -95.5524003956219 +847000 ekin = 17.6129752038445 | erot = 11.1954358895151 | epot = -124.458389475805 | etot = -95.649978382445 +848000 ekin = 17.8418961529153 | erot = 13.3467675634966 | epot = -124.107460776295 | etot = -92.9187970598832 +849000 ekin = 17.0906867018798 | erot = 14.9412863530835 | epot = -123.797756965365 | etot = -91.7657839104019 +850000 ekin = 16.5565760771884 | erot = 16.3168424817122 | epot = -123.572248019221 | etot = -90.69882946032 +851000 ekin = 16.3630368263058 | erot = 17.241519847228 | epot = -123.335025531801 | etot = -89.7304688582673 +852000 ekin = 15.9752556062866 | erot = 17.7177869526889 | epot = -123.116884707468 | etot = -89.4238421484925 +853000 ekin = 15.8668361896513 | erot = 18.0092422853688 | epot = -122.872128188376 | etot = -88.9960497133555 +854000 ekin = 15.8229688728036 | erot = 18.0711771193 | epot = -122.5253434954 | etot = -88.6311975032962 +855000 ekin = 15.9585783329093 | erot = 18.7102931799029 | epot = -122.021344738748 | etot = -87.3524732259361 +856000 ekin = 15.6873864921224 | erot = 18.1729033343094 | epot = -121.461170358966 | etot = -87.6008805325342 +857000 ekin = 15.4166200885964 | erot = 18.1249802377734 | epot = -120.732895294045 | etot = -87.1912949676752 +858000 ekin = 15.920319634723 | erot = 17.2576511362215 | epot = -119.978117030039 | etot = -86.8001462590944 +859000 ekin = 15.8396762585139 | erot = 18.5696751038999 | epot = -119.31190868098 | etot = -84.9025573185659 +860000 ekin = 15.5827603182971 | erot = 18.7231746346669 | epot = -118.677135587555 | etot = -84.3712006345911 +861000 ekin = 15.1722766838704 | erot = 18.3361843793459 | epot = -118.024779075157 | etot = -84.5163180119404 +862000 ekin = 15.0094595057786 | erot = 18.888095695251 | epot = -117.561240138321 | etot = -83.6636849372913 +863000 ekin = 16.3992141495581 | erot = 19.0270095430012 | epot = -117.158995958539 | etot = -81.7327722659794 +864000 ekin = 17.0456638476167 | erot = 16.7973031691559 | epot = -116.781733582951 | etot = -82.9387665661782 +865000 ekin = 17.6056841777089 | erot = 14.0078111610621 | epot = -116.43066511917 | etot = -84.8171697803986 +866000 ekin = 17.9448372652699 | erot = 14.0693010157328 | epot = -116.126112398458 | etot = -84.1119741174554 +867000 ekin = 18.2732015455461 | erot = 13.244034526719 | epot = -115.888005802281 | etot = -84.3707697300162 +868000 ekin = 18.2849597704299 | erot = 12.9928912198279 | epot = -115.682028470573 | etot = -84.4041774803151 +869000 ekin = 17.7524383551921 | erot = 12.0043148955387 | epot = -115.581878837995 | etot = -85.8251255872641 +870000 ekin = 18.12155333597 | erot = 11.1888007724603 | epot = -115.508894436749 | etot = -86.1985403283188 +871000 ekin = 18.7002477332545 | erot = 11.3537342736374 | epot = -115.469320490239 | etot = -85.4153384833468 +872000 ekin = 18.3281851410687 | erot = 11.3049334382773 | epot = -115.522508538055 | etot = -85.8893899587089 +873000 ekin = 18.9326956575937 | erot = 11.6721180224957 | epot = -115.602256457199 | etot = -84.9974427771099 +874000 ekin = 18.8522970516783 | erot = 11.911050725311 | epot = -115.846744057966 | etot = -85.0833962809767 +875000 ekin = 18.4229796561767 | erot = 11.8729396239959 | epot = -116.074179417696 | etot = -85.7782601375235 +876000 ekin = 18.7082371539651 | erot = 12.516865025384 | epot = -116.343864328932 | etot = -85.1187621495826 +877000 ekin = 18.3022205400887 | erot = 13.6432909766226 | epot = -116.743995963962 | etot = -84.7984844472511 +878000 ekin = 18.6015825941817 | erot = 13.8971846266847 | epot = -117.366355702891 | etot = -84.867588482025 +879000 ekin = 17.9525634287373 | erot = 12.9414239809514 | epot = -118.014864660128 | etot = -87.120877250439 +880000 ekin = 18.3766039136358 | erot = 14.5500115107006 | epot = -118.764298269044 | etot = -85.8376828447072 +881000 ekin = 17.262513355404 | erot = 14.9536600733876 | epot = -119.565385720242 | etot = -87.3492122914507 +882000 ekin = 16.7762235931364 | erot = 14.5097084376052 | epot = -120.289225623202 | etot = -89.0032935924604 +883000 ekin = 15.8395576604101 | erot = 15.8361420619882 | epot = -120.824117258563 | etot = -89.148417536165 +884000 ekin = 15.5937774075175 | erot = 13.8227021338877 | epot = -121.099783610957 | etot = -91.6833040695522 +885000 ekin = 14.9813853737919 | erot = 13.3756451967454 | epot = -121.078780185378 | etot = -92.7217496148406 +886000 ekin = 14.5031068301856 | erot = 13.5060136353071 | epot = -120.843158893017 | etot = -92.8340384275241 +887000 ekin = 14.6650536360114 | erot = 13.7553660443201 | epot = -120.357347236274 | etot = -91.9369275559425 +888000 ekin = 14.1759873663133 | erot = 14.4716353583819 | epot = -119.759474461657 | etot = -91.1118517369617 +889000 ekin = 14.1111904475878 | erot = 12.7620258712917 | epot = -119.106732143149 | etot = -92.2335158242697 +890000 ekin = 13.5338966496054 | erot = 14.264867338732 | epot = -118.366576823951 | etot = -90.567812835614 +891000 ekin = 12.589910875445 | erot = 16.09351402541 | epot = -117.697261254063 | etot = -89.0138363532079 +892000 ekin = 12.367696657161 | erot = 14.8343112464362 | epot = -117.114979792313 | etot = -89.9129718887153 +893000 ekin = 11.8888199540295 | erot = 15.5619355677984 | epot = -116.569736465347 | etot = -89.1189809435189 +894000 ekin = 12.0695922005297 | erot = 14.1768659854505 | epot = -116.193015287478 | etot = -89.9465571014977 +895000 ekin = 12.0137012689767 | erot = 14.7176843341314 | epot = -116.049279411988 | etot = -89.3178938088798 +896000 ekin = 12.0457177984029 | erot = 15.0690385660324 | epot = -116.226063999879 | etot = -89.1113076354438 +897000 ekin = 11.9649944708071 | erot = 16.7585652239991 | epot = -116.547901475597 | etot = -87.8243417807911 +898000 ekin = 12.4125505791435 | erot = 16.0288167842045 | epot = -116.877747709982 | etot = -88.4363803466339 +899000 ekin = 12.7913647101517 | erot = 16.2599665436297 | epot = -117.22389856283 | etot = -88.1725673090489 +900000 ekin = 12.7213203733162 | erot = 15.9346879561939 | epot = -117.525910997654 | etot = -88.8699026681444 +901000 ekin = 13.3925140460675 | erot = 13.0898105027757 | epot = -117.79105806064 | etot = -91.3087335117963 +902000 ekin = 13.5974591701383 | erot = 12.6629036844613 | epot = -118.166495804444 | etot = -91.9061329498441 +903000 ekin = 13.8239248106963 | erot = 12.9097445050843 | epot = -118.503808290443 | etot = -91.7701389746622 +904000 ekin = 13.9003237222555 | erot = 12.7187951249901 | epot = -118.954435028969 | etot = -92.3353161817234 +905000 ekin = 13.8484759023217 | erot = 14.4414990804685 | epot = -119.555904078968 | etot = -91.2659290961777 +906000 ekin = 14.0709567230086 | erot = 17.1395182144883 | epot = -120.256597236867 | etot = -89.0461222993702 +907000 ekin = 13.0525497710419 | erot = 17.0435686835159 | epot = -120.833284821664 | etot = -90.7371663671067 +908000 ekin = 13.5011032375864 | erot = 17.4068087159159 | epot = -121.378539430815 | etot = -90.4706274773124 +909000 ekin = 13.0477752122483 | erot = 17.3551032189452 | epot = -121.944468320843 | etot = -91.5415898896497 +910000 ekin = 13.0734564213323 | erot = 17.7240098890034 | epot = -122.455605036845 | etot = -91.6581387265093 +911000 ekin = 12.9549554196173 | erot = 18.5309639253154 | epot = -122.885520670757 | etot = -91.3996013258247 +912000 ekin = 12.9071827432122 | erot = 19.3038132220738 | epot = -123.295755441277 | etot = -91.0847594759915 +913000 ekin = 12.873639651769 | erot = 17.6447968514768 | epot = -123.591389017518 | etot = -93.0729525142721 +914000 ekin = 13.2090327600462 | erot = 18.6146303397366 | epot = -123.77613155181 | etot = -91.9524684520271 +915000 ekin = 13.7372183863305 | erot = 16.6833035864293 | epot = -123.924888819256 | etot = -93.5043668464961 +916000 ekin = 13.3061011890743 | erot = 15.5577380665692 | epot = -124.029742172947 | etot = -95.1659029173032 +917000 ekin = 12.890908113948 | erot = 15.6377285599624 | epot = -124.171723385822 | etot = -95.6430867119113 +918000 ekin = 13.2538313269488 | erot = 15.4177757921272 | epot = -124.357165714437 | etot = -95.6855585953608 +919000 ekin = 14.0444948242936 | erot = 15.0452292964814 | epot = -124.576101947629 | etot = -95.4863778268544 +920000 ekin = 14.0410127504381 | erot = 13.9634869300633 | epot = -124.738136118335 | etot = -96.7336364378338 +921000 ekin = 14.1551987065811 | erot = 12.3941306059594 | epot = -125.088498782391 | etot = -98.5391694698508 +922000 ekin = 14.2276920732135 | erot = 15.0327547601353 | epot = -125.526288759493 | etot = -96.2658419261437 +923000 ekin = 14.3552438210034 | erot = 14.1363941405235 | epot = -126.12829028672 | etot = -97.6366523251935 +924000 ekin = 14.5041705296654 | erot = 15.9619253409903 | epot = -126.843033999763 | etot = -96.3769381291074 +925000 ekin = 14.5400944209119 | erot = 17.4997296566513 | epot = -127.507177319307 | etot = -95.4673532417434 +926000 ekin = 14.6046327805672 | erot = 17.1373142992145 | epot = -128.134692034914 | etot = -96.392744955132 +927000 ekin = 14.6215715719242 | erot = 16.8724972360635 | epot = -128.740987589665 | etot = -97.2469187816775 +928000 ekin = 14.6396595729414 | erot = 17.1396439909469 | epot = -129.209041498762 | etot = -97.4297379348733 +929000 ekin = 13.808814016571 | erot = 18.5482425791424 | epot = -129.59969540295 | etot = -97.2426388072368 +930000 ekin = 13.3703713100728 | erot = 18.6606507891562 | epot = -129.760150362545 | etot = -97.7291282633159 +931000 ekin = 13.1805297982085 | erot = 19.545741585529 | epot = -129.743156282366 | etot = -97.0168848986289 +932000 ekin = 13.2649592845646 | erot = 17.8574402167804 | epot = -129.645087354661 | etot = -98.5226878533157 +933000 ekin = 12.9607863802779 | erot = 16.307893445402 | epot = -129.63857938217 | etot = -100.36989955649 +934000 ekin = 12.4022727576482 | erot = 17.8774718578769 | epot = -129.637637094327 | etot = -99.3578924788016 +935000 ekin = 12.2995741285428 | erot = 14.8343045174739 | epot = -129.628654926379 | etot = -102.494776280362 +936000 ekin = 12.3522202641654 | erot = 13.1781575590471 | epot = -129.751598147133 | etot = -104.221220323921 +937000 ekin = 12.8178813976735 | erot = 13.3255184079132 | epot = -130.052677130556 | etot = -103.90927732497 +938000 ekin = 13.6621340607039 | erot = 15.3154449818888 | epot = -130.403259068065 | etot = -101.425680025473 +939000 ekin = 14.2055416406367 | erot = 15.7669887777399 | epot = -130.71799989098 | etot = -100.745469472603 +940000 ekin = 14.6172332568569 | erot = 15.1413456776972 | epot = -130.980505941845 | etot = -101.221927007291 +941000 ekin = 14.7993386129929 | erot = 12.9776335555139 | epot = -131.272247687568 | etot = -103.495275519061 +942000 ekin = 15.5335296614623 | erot = 14.077753507083 | epot = -131.64827113102 | etot = -102.036987962475 +943000 ekin = 15.8153674520153 | erot = 13.8900929959998 | epot = -132.104615249043 | etot = -102.399154801027 +944000 ekin = 15.995840679904 | erot = 13.2503963107949 | epot = -132.383467447975 | etot = -103.137230457276 +945000 ekin = 16.9506733718874 | erot = 13.0128057924875 | epot = -132.814341083772 | etot = -102.850861919398 +946000 ekin = 17.2683330453948 | erot = 12.2206111801736 | epot = -133.190147697266 | etot = -103.701203471697 +947000 ekin = 18.2654627390238 | erot = 12.607864411813 | epot = -133.437356622139 | etot = -102.564029471302 +948000 ekin = 18.9247564734275 | erot = 10.7958947548298 | epot = -133.491427845306 | etot = -103.770776617049 +949000 ekin = 19.0156199461051 | erot = 10.4720682695147 | epot = -133.362034264067 | etot = -103.874346048447 +950000 ekin = 18.6246087033182 | erot = 13.6364514367478 | epot = -133.04549769442 | etot = -100.784437554354 +951000 ekin = 18.6927083514433 | erot = 13.6661715172821 | epot = -132.47325327942 | etot = -100.114373410695 +952000 ekin = 18.3844441390729 | erot = 13.8860557825372 | epot = -131.51579451266 | etot = -99.2452945910494 +953000 ekin = 17.8871996339964 | erot = 15.3325866197267 | epot = -130.276129986655 | etot = -97.0563437329319 +954000 ekin = 16.8413865084877 | erot = 14.9334765987234 | epot = -128.903833142085 | etot = -97.1289700348742 +955000 ekin = 15.7491647284399 | erot = 13.5522552230972 | epot = -127.637147734617 | etot = -98.3357277830796 +956000 ekin = 15.0316123603932 | erot = 13.0118712405706 | epot = -126.594426180261 | etot = -98.5509425792974 +957000 ekin = 13.9511166207686 | erot = 12.8079283002139 | epot = -125.829517110607 | etot = -99.0704721896241 +958000 ekin = 13.3400958629755 | erot = 12.8632040396806 | epot = -125.202163021613 | etot = -98.9988631189573 +959000 ekin = 12.3250795668259 | erot = 12.4564269151362 | epot = -124.933673005766 | etot = -100.152166523804 +960000 ekin = 11.692935434419 | erot = 13.0608145327809 | epot = -124.894940531961 | etot = -100.141190564761 +961000 ekin = 11.1176175414437 | erot = 14.4883300738387 | epot = -124.970867463286 | etot = -99.3649198480031 +962000 ekin = 10.411109427009 | erot = 16.3322519853867 | epot = -125.234118963607 | etot = -98.4907575512117 +963000 ekin = 9.3402588646206 | erot = 16.0988706764342 | epot = -125.397678792901 | etot = -99.9585492518461 +964000 ekin = 9.16866022508975 | erot = 17.2216753836534 | epot = -125.348930629784 | etot = -98.9585950210411 +965000 ekin = 8.68918272510296 | erot = 17.3709063020777 | epot = -125.23288520793 | etot = -99.1727961807491 +966000 ekin = 8.81826896074676 | erot = 14.5745151863203 | epot = -125.032911211113 | etot = -101.640127064046 +967000 ekin = 8.9569030293131 | erot = 14.2045669524529 | epot = -124.84250103047 | etot = -101.681031048704 +968000 ekin = 9.54853320838666 | erot = 13.2723352951195 | epot = -124.74515666583 | etot = -101.924288162324 +969000 ekin = 9.4502437687464 | erot = 14.3945740263151 | epot = -124.682399280719 | etot = -100.837581485658 +970000 ekin = 9.21873366215398 | erot = 13.9996220324049 | epot = -124.744791785532 | etot = -101.526436090974 +971000 ekin = 9.99365012208013 | erot = 12.832841266649 | epot = -125.082193628276 | etot = -102.255702239547 +972000 ekin = 10.8531518844497 | erot = 10.1692890940719 | epot = -125.661646459223 | etot = -104.639205480702 +973000 ekin = 12.2157559658085 | erot = 10.8538801407932 | epot = -126.544527982808 | etot = -103.474891876206 +974000 ekin = 12.8260432549802 | erot = 10.3799360087168 | epot = -127.611569187676 | etot = -104.405589923979 +975000 ekin = 13.6580394236602 | erot = 11.9432331482014 | epot = -128.916385945886 | etot = -103.315113374025 +976000 ekin = 14.9533034244138 | erot = 13.0781940579022 | epot = -130.386531138976 | etot = -102.35503365666 +977000 ekin = 16.1302157200235 | erot = 11.728247443694 | epot = -131.809854533652 | etot = -103.951391369934 +978000 ekin = 17.4131006781175 | erot = 12.2883320926868 | epot = -133.127724933689 | etot = -103.426292162884 +979000 ekin = 18.3408340925242 | erot = 12.638307739685 | epot = -134.299556644019 | etot = -103.32041481181 +980000 ekin = 18.486099268637 | erot = 11.4553544827387 | epot = -135.258651277385 | etot = -105.31719752601 +981000 ekin = 18.3977271567707 | erot = 10.6940239109833 | epot = -135.863204035817 | etot = -106.771452968063 +982000 ekin = 18.264195125121 | erot = 11.8519030299459 | epot = -136.325677964425 | etot = -106.209579809358 +983000 ekin = 18.2336771349386 | erot = 11.5789339214239 | epot = -136.608013715885 | etot = -106.795402659523 +984000 ekin = 18.0795330780538 | erot = 10.8886569682827 | epot = -136.787086300594 | etot = -107.818896254257 +985000 ekin = 18.3215007661408 | erot = 11.1826156263063 | epot = -136.893675411741 | etot = -107.389559019294 +986000 ekin = 18.9278184735634 | erot = 10.2084663205533 | epot = -136.842552426241 | etot = -107.706267632124 +987000 ekin = 19.2070490323178 | erot = 10.3450839761618 | epot = -136.728820076786 | etot = -107.176687068307 +988000 ekin = 19.3393384968811 | erot = 13.1094542662134 | epot = -136.487574308696 | etot = -104.038781545602 +989000 ekin = 18.8692607694595 | erot = 10.804304167891 | epot = -136.128710512953 | etot = -106.455145575602 +990000 ekin = 19.1296994352489 | erot = 11.0871442087597 | epot = -135.566590211579 | etot = -105.349746567571 +991000 ekin = 19.2058799885993 | erot = 10.5863233864291 | epot = -134.828724859505 | etot = -105.036521484476 +992000 ekin = 18.6626052074925 | erot = 9.94438664060896 | epot = -134.114003323149 | etot = -105.507011475048 +993000 ekin = 18.2986732324755 | erot = 12.5751167790973 | epot = -133.457845849078 | etot = -102.584055837505 +994000 ekin = 18.9118804426949 | erot = 16.3587861176306 | epot = -132.884788625388 | etot = -97.6141220650621 +995000 ekin = 18.8780869759588 | erot = 14.201731801613 | epot = -132.323032403657 | etot = -99.243213626085 +996000 ekin = 19.0405880064438 | erot = 12.7388574752212 | epot = -131.843357344105 | etot = -100.06391186244 +997000 ekin = 18.2614854697624 | erot = 12.4531767028895 | epot = -131.423862770818 | etot = -100.709200598166 +998000 ekin = 17.4819080210013 | erot = 11.3300069724737 | epot = -130.959892229695 | etot = -102.14797723622 +999000 ekin = 17.0511128282761 | erot = 11.8922913066054 | epot = -130.533301683943 | etot = -101.589897549061 +1000000 ekin = 16.4176868113516 | erot = 10.505891115617 | epot = -130.086633390017 | etot = -103.163055463049 + 1000000 367.18625 -134.96443 4.8777959 -113.66895 -0.029625089 39304000 +Loop time of 17.8373 on 4 procs for 1000000 steps with 16 atoms + +Performance: 82.635 ns/day, 0.290 hours/ns, 56062.259 timesteps/s, 896.996 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4709 | 7.3456 | 10.788 | 75.7 | 41.18 +Bond | 0.25222 | 0.29369 | 0.34982 | 7.2 | 1.65 +Neigh | 0.009763 | 0.0099055 | 0.010039 | 0.1 | 0.06 +Comm | 3.6693 | 7.3401 | 9.3552 | 81.3 | 41.15 +Output | 0.074481 | 0.079893 | 0.09183 | 2.5 | 0.45 +Modify | 1.0375 | 1.2928 | 1.4979 | 18.1 | 7.25 +Other | | 1.475 | | | 8.27 + +Nlocal: 4 ave 6 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12 ave 14 max 10 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.25 ave 67 max 8 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 new file mode 100644 index 0000000000..0caf44b6d9 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * oxdna.real +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv oxdna.real +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 oxdna.real +pair_coeff * * oxdna/hbond seqav oxdna.real +pair_coeff 1 4 oxdna/hbond seqav oxdna.real +pair_coeff 2 3 oxdna/hbond seqav oxdna.real +pair_coeff * * oxdna/xstk oxdna.real +pair_coeff * * oxdna/coaxstk oxdna.real + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..7a84803893 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8452930576477 | etot = -54.4566354061166 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414328 2.5690347 -71.23842 -0.031164648 39304000 +1000 ekin = 6.43820748574479 | erot = 17.3362209220524 | epot = -78.2310638156466 | etot = -54.4566354078494 +2000 ekin = 6.25962687713456 | erot = 17.7614973153003 | epot = -78.4777596014537 | etot = -54.4566354090188 +3000 ekin = 6.07700448778501 | erot = 18.0349390575316 | epot = -78.5685789546716 | etot = -54.456635409355 +4000 ekin = 5.8974424369014 | erot = 18.1444655563221 | epot = -78.4985434019985 | etot = -54.456635408775 +5000 ekin = 5.72921495795424 | erot = 18.0898135345449 | epot = -78.2756638999 | etot = -54.4566354074009 +6000 ekin = 5.58102962967708 | erot = 17.881890737865 | epot = -77.9195557730913 | etot = -54.4566354055493 +7000 ekin = 5.46083564262923 | erot = 17.5394365844241 | epot = -77.4569076305333 | etot = -54.45663540348 +8000 ekin = 5.37466374419903 | erot = 17.0860544650629 | epot = -76.9173536106644 | etot = -54.4566354014025 +9000 ekin = 5.32595754281569 | erot = 16.5482852541262 | epot = -76.3308781963659 | etot = -54.456635399424 +10000 ekin = 5.31554676342217 | erot = 15.954413846903 | epot = -75.7265960077926 | etot = -54.4566353974674 +11000 ekin = 5.34211698054867 | erot = 15.3332614944559 | epot = -75.132013870846 | etot = -54.4566353958413 +12000 ekin = 5.4028703847121 | erot = 14.711083423083 | epot = -74.5705892022628 | etot = -54.4566353944677 +13000 ekin = 5.49411526233304 | erot = 14.1110915850693 | epot = -74.0618422408422 | etot = -54.4566353934398 +14000 ekin = 5.61166305682735 | erot = 13.5517399019593 | epot = -73.6200383516251 | etot = -54.4566353928384 +15000 ekin = 5.75104953856985 | erot = 13.0453199784599 | epot = -73.2530049096301 | etot = -54.4566353926003 +16000 ekin = 5.90767197595959 | erot = 12.5986167018215 | epot = -72.9629240705716 | etot = -54.4566353927906 +17000 ekin = 6.07693584949005 | erot = 12.2121424091128 | epot = -72.7457136520755 | etot = -54.4566353934727 +18000 ekin = 6.25447802454937 | erot = 11.8809715590397 | epot = -72.5920849774634 | etot = -54.4566353938743 +19000 ekin = 6.43644156574384 | erot = 11.5970868983705 | epot = -72.4901638588709 | etot = -54.4566353947565 +20000 ekin = 6.61975078718414 | erot = 11.3493268347887 | epot = -72.425713017461 | etot = -54.4566353954882 +21000 ekin = 6.80231654537078 | erot = 11.1279852357805 | epot = -72.386937177108 | etot = -54.4566353959567 +22000 ekin = 6.9831066603949 | erot = 10.9264899080746 | epot = -72.3662319645787 | etot = -54.4566353961091 +23000 ekin = 7.16204136914421 | erot = 10.7423471683524 | epot = -72.3610239334525 | etot = -54.4566353959559 +24000 ekin = 7.33971202276034 | erot = 10.5772893708791 | epot = -72.3736367892022 | etot = -54.4566353955627 +25000 ekin = 7.51694389098066 | erot = 10.4366021288186 | epot = -72.4101814148955 | etot = -54.4566353950963 +26000 ekin = 7.69428547961004 | erot = 10.3277743414164 | epot = -72.4786952155962 | etot = -54.4566353945698 +27000 ekin = 7.87150355456813 | erot = 10.2597385959261 | epot = -72.5878775446635 | etot = -54.4566353941693 +28000 ekin = 8.04704621231786 | erot = 10.2410408314318 | epot = -72.7447224377789 | etot = -54.4566353940292 +29000 ekin = 8.21759311371839 | erot = 10.2782069424415 | epot = -72.9524354504287 | etot = -54.4566353942689 +30000 ekin = 8.37773815926491 | erot = 10.3742402092555 | epot = -73.2086137634984 | etot = -54.456635394978 +31000 ekin = 8.5199063606362 | erot = 10.5273635253434 | epot = -73.5039052821707 | etot = -54.4566353961911 +32000 ekin = 8.63465075757977 | erot = 10.7302372452279 | epot = -73.8215234006618 | etot = -54.4566353978541 +33000 ekin = 8.71148242170727 | erot = 10.9699568578568 | epot = -74.1380746793619 | etot = -54.4566353997978 +34000 ekin = 8.74030401673698 | erot = 11.2291118958906 | epot = -74.4260513143637 | etot = -54.4566354017361 +35000 ekin = 8.71331738120299 | erot = 11.4879439611373 | epot = -74.6578967456838 | etot = -54.4566354033435 +36000 ekin = 8.62700768065711 | erot = 11.7272655611848 | epot = -74.8109086460864 | etot = -54.4566354042445 +37000 ekin = 8.48360459165237 | erot = 11.9311379268697 | epot = -74.8713779230666 | etot = -54.4566354045445 +38000 ekin = 8.29146113848086 | erot = 12.0877506878432 | epot = -74.8358472300852 | etot = -54.4566354037611 +39000 ekin = 8.06413250091548 | erot = 12.1939343847315 | epot = -74.7147022878414 | etot = -54.4566354021944 +40000 ekin = 7.81835387769382 | erot = 12.2536662217391 | epot = -74.5286554998782 | etot = -54.4566354004452 +41000 ekin = 7.57154460494701 | erot = 12.2737017000962 | epot = -74.3018817037925 | etot = -54.4566353987493 +42000 ekin = 7.33953370634719 | erot = 12.2616149193725 | epot = -74.0577840229955 | etot = -54.4566353972758 +43000 ekin = 7.13480148719636 | erot = 12.225151124624 | epot = -73.8165880080345 | etot = -54.4566353962141 +44000 ekin = 6.96550034046731 | erot = 12.1705709864264 | epot = -73.5927067224915 | etot = -54.4566353955978 +45000 ekin = 6.83524619732669 | erot = 12.1023709627624 | epot = -73.3942525554551 | etot = -54.456635395366 +46000 ekin = 6.74354326448599 | erot = 12.0237258448777 | epot = -73.2239045047616 | etot = -54.456635395398 +47000 ekin = 6.68665553239008 | erot = 11.9373578617833 | epot = -73.0806487897222 | etot = -54.4566353955488 +48000 ekin = 6.6587160612366 | erot = 11.846339390239 | epot = -72.9616908473448 | etot = -54.4566353958692 +49000 ekin = 6.65288529208964 | erot = 11.7537905708822 | epot = -72.8633112588598 | etot = -54.456635395888 +50000 ekin = 6.66236602673449 | erot = 11.665645731731 | epot = -72.7846471541946 | etot = -54.4566353957291 +51000 ekin = 6.68111338468324 | erot = 11.5899588724776 | epot = -72.7277076525689 | etot = -54.4566353954081 +52000 ekin = 6.70418283073615 | erot = 11.5360342718571 | epot = -72.6968524975893 | etot = -54.456635394996 +53000 ekin = 6.72772596002091 | erot = 11.5133896479182 | epot = -72.6977510025407 | etot = -54.4566353946016 +54000 ekin = 6.74871529529379 | erot = 11.5307308739651 | epot = -72.7360815636092 | etot = -54.4566353943504 +55000 ekin = 6.76452000506484 | erot = 11.5943437358561 | epot = -72.8154991352817 | etot = -54.4566353943608 +56000 ekin = 6.77244089755462 | erot = 11.7063368897022 | epot = -72.9354131819766 | etot = -54.4566353947198 +57000 ekin = 6.76933125218943 | erot = 11.8641785052103 | epot = -73.0901451528759 | etot = -54.4566353954762 +58000 ekin = 6.75138787630661 | erot = 12.0602581117046 | epot = -73.2682813846362 | etot = -54.456635396625 +59000 ekin = 6.71417211137041 | erot = 12.2820346405452 | epot = -73.4528421500119 | etot = -54.4566353980963 +60000 ekin = 6.65291138937908 | erot = 12.5128606065824 | epot = -73.6224073957182 | etot = -54.4566353997567 +61000 ekin = 6.56310936735918 | erot = 12.7334757971162 | epot = -73.7532205658841 | etot = -54.4566354014088 +62000 ekin = 6.4414673896219 | erot = 12.9241153784064 | epot = -73.8222181708359 | etot = -54.4566354028076 +63000 ekin = 6.28706349170015 | erot = 13.0670025811129 | epot = -73.810701476737 | etot = -54.456635403924 +64000 ekin = 6.10266894647869 | erot = 13.1477550766291 | epot = -73.7070594271612 | etot = -54.4566354040534 +65000 ekin = 5.89591961177536 | erot = 13.159243189225 | epot = -73.5117982043027 | etot = -54.4566354033024 +66000 ekin = 5.67987986272269 | erot = 13.1031941166757 | epot = -73.2397093810288 | etot = -54.4566354016304 +67000 ekin = 5.47247153600003 | erot = 12.989279234259 | epot = -72.9183861696828 | etot = -54.4566353994238 +68000 ekin = 5.29472138366934 | erot = 12.8325717552519 | epot = -72.5839285358223 | etot = -54.4566353969011 +69000 ekin = 5.16838664772545 | erot = 12.6515520795185 | epot = -72.2765741217863 | etot = -54.4566353945424 +70000 ekin = 5.11229587755514 | erot = 12.4645483617671 | epot = -72.0334796321543 | etot = -54.456635392832 +71000 ekin = 5.13861822273185 | erot = 12.2861550396877 | epot = -71.8814086546626 | etot = -54.456635392243 +72000 ekin = 5.2491977626994 | erot = 12.1240996085004 | epot = -71.8299327640264 | etot = -54.4566353928266 +73000 ekin = 5.43492595011745 | erot = 11.9780482590895 | epot = -71.8696096036143 | etot = -54.4566353944073 +74000 ekin = 5.67784516722635 | erot = 11.8411405072589 | epot = -71.9756210710801 | etot = -54.4566353965948 +75000 ekin = 5.95413179780696 | erot = 11.7025554045187 | epot = -72.1133226012198 | etot = -54.4566353988942 +76000 ekin = 6.23821902238384 | erot = 11.550835238765 | epot = -72.2456896619949 | etot = -54.456635400846 +77000 ekin = 6.50672473640332 | erot = 11.3769509006249 | epot = -72.3403110391631 | etot = -54.4566354021349 +78000 ekin = 6.74134494190867 | erot = 11.1763190057829 | epot = -72.3742993503321 | etot = -54.4566354026406 +79000 ekin = 6.93029998725147 | erot = 10.9493831098248 | epot = -72.3363184995039 | etot = -54.4566354024276 +80000 ekin = 7.06837455802669 | erot = 10.7008607206279 | epot = -72.2258706803373 | etot = -54.4566354016827 +81000 ekin = 7.15592612862585 | erot = 10.4381578436614 | epot = -72.05071937292 | etot = -54.4566354006327 +82000 ekin = 7.19737523755897 | erot = 10.1696204752438 | epot = -71.8236311122793 | etot = -54.4566353994766 +83000 ekin = 7.19964138072357 | erot = 9.90319185133895 | epot = -71.559468630406 | etot = -54.4566353983435 +84000 ekin = 7.17082378076055 | erot = 9.64576283606949 | epot = -71.2732220141216 | etot = -54.4566353972916 +85000 ekin = 7.11924100547637 | erot = 9.40319183444012 | epot = -70.9790682362424 | etot = -54.4566353963259 +86000 ekin = 7.05280646949636 | erot = 9.18075710620515 | epot = -70.6901989711303 | etot = -54.4566353954288 +87000 ekin = 6.97865213852011 | erot = 8.98373783121374 | epot = -70.4190253643139 | etot = -54.45663539458 +88000 ekin = 6.9029074524998 | erot = 8.8178750532503 | epot = -70.1774178995232 | etot = -54.4566353937731 +89000 ekin = 6.83056643684682 | erot = 8.68957621789659 | epot = -69.9767780477612 | etot = -54.4566353930177 +90000 ekin = 6.76540803039367 | erot = 8.6058366061046 | epot = -69.8278800288353 | etot = -54.456635392337 +91000 ekin = 6.70995822419681 | erot = 8.57392290473256 | epot = -69.7405165206917 | etot = -54.4566353917624 +92000 ekin = 6.66549387606452 | erot = 8.60089293174941 | epot = -69.7230221991425 | etot = -54.4566353913285 +93000 ekin = 6.63209392240901 | erot = 8.69302362042091 | epot = -69.7817529338986 | etot = -54.4566353910687 +94000 ekin = 6.6087387957867 | erot = 8.85520324232614 | epot = -69.9205774291257 | etot = -54.4566353910128 +95000 ekin = 6.5934554231299 | erot = 9.08998001249973 | epot = -70.1400708268608 | etot = -54.4566353912311 +96000 ekin = 6.58349816402809 | erot = 9.39670336712944 | epot = -70.4368369228354 | etot = -54.4566353916779 +97000 ekin = 6.57557086190993 | erot = 9.7723203542983 | epot = -70.8045266085995 | etot = -54.4566353923912 +98000 ekin = 6.56607746070853 | erot = 10.2103280886839 | epot = -71.233040942761 | etot = -54.4566353933686 +99000 ekin = 6.55139785883141 | erot = 10.700518875157 | epot = -71.7085521285789 | etot = -54.4566353945905 +100000 ekin = 6.52819744721324 | erot = 11.2290265012434 | epot = -72.2138593444663 | etot = -54.4566353960097 +101000 ekin = 6.49377694354442 | erot = 11.778744418072 | epot = -72.7291567591596 | etot = -54.4566353975432 +102000 ekin = 6.44645975182924 | erot = 12.3302092947474 | epot = -73.2333044456467 | etot = -54.4566353990701 +103000 ekin = 6.38599188040475 | erot = 12.8629861678417 | epot = -73.7056134486881 | etot = -54.4566354004416 +104000 ekin = 6.31389917689188 | erot = 13.3574827218747 | epot = -74.1280173002654 | etot = -54.4566354014988 +105000 ekin = 6.23372050746404 | erot = 13.7969365030789 | epot = -74.4872924127827 | etot = -54.4566354022397 +106000 ekin = 6.15161195850931 | erot = 14.1683082609505 | epot = -74.7765556218299 | etot = -54.45663540237 +107000 ekin = 6.07599644252674 | erot = 14.4651582362835 | epot = -74.9977900809679 | etot = -54.4566354021577 +108000 ekin = 6.01224980359744 | erot = 14.6879762973639 | epot = -75.1568615023395 | etot = -54.4566354013782 +109000 ekin = 5.96718055298343 | erot = 14.8435302087046 | epot = -75.2673461618523 | etot = -54.4566354001642 +110000 ekin = 5.94906585806739 | erot = 14.9433946245219 | epot = -75.3490958813021 | etot = -54.4566353987129 +111000 ekin = 5.96692254396596 | erot = 15.0017732632798 | epot = -75.4253312044835 | etot = -54.4566353972378 +112000 ekin = 6.02963894580686 | erot = 15.0332002745137 | epot = -75.5194746162464 | etot = -54.4566353959258 +113000 ekin = 6.14472749189881 | erot = 15.0506190089295 | epot = -75.6519818961823 | etot = -54.456635395354 +114000 ekin = 6.31294119125893 | erot = 15.0641400294536 | epot = -75.8337166157274 | etot = -54.4566353950148 +115000 ekin = 6.53170723497726 | erot = 15.0810976270015 | epot = -76.0694402570575 | etot = -54.4566353950787 +116000 ekin = 6.79565473868378 | erot = 15.1058873747025 | epot = -76.3581775089288 | etot = -54.4566353955425 +117000 ekin = 7.09589353296915 | erot = 15.1399747310401 | epot = -76.6925036604113 | etot = -54.4566353964021 +118000 ekin = 7.42010913176814 | erot = 15.1818878453243 | epot = -77.0586323747378 | etot = -54.4566353976454 +119000 ekin = 7.75291308545885 | erot = 15.2271156041089 | epot = -77.436664088802 | etot = -54.4566353992342 +120000 ekin = 8.07655694001114 | erot = 15.2680755527864 | epot = -77.8012678938754 | etot = -54.4566354010778 +121000 ekin = 8.37209283452514 | erot = 15.2944252034468 | epot = -78.1231534409902 | etot = -54.4566354030182 +122000 ekin = 8.62097203571359 | erot = 15.2939565964172 | epot = -78.3715640369608 | etot = -54.45663540483 +123000 ekin = 8.80691805373849 | erot = 15.2541302313802 | epot = -78.5176836913811 | etot = -54.4566354062624 +124000 ekin = 8.91774775140848 | erot = 15.1640393169121 | epot = -78.5384224754137 | etot = -54.4566354070931 +125000 ekin = 8.94673865107599 | erot = 15.0163758445777 | epot = -78.4197499028408 | etot = -54.4566354071871 +126000 ekin = 8.89353504113546 | erot = 14.8103810343862 | epot = -78.1605514820978 | etot = -54.4566354065761 +127000 ekin = 8.76295715660914 | erot = 14.5505246086874 | epot = -77.7701171706756 | etot = -54.4566354053791 +128000 ekin = 8.56412338279211 | erot = 14.2447148868085 | epot = -77.2654736732317 | etot = -54.456635403631 +129000 ekin = 8.30999977775241 | erot = 13.9056008475438 | epot = -76.6722360268308 | etot = -54.4566354015347 +130000 ekin = 8.01598983357869 | erot = 13.5489784634635 | epot = -76.0216036963406 | etot = -54.4566353992984 +131000 ekin = 7.69860752663267 | erot = 13.191973628217 | epot = -75.3472165519593 | etot = -54.4566353971097 +132000 ekin = 7.37433696937952 | erot = 12.8512990204963 | epot = -74.682271384997 | etot = -54.4566353951211 +133000 ekin = 7.05872362614925 | erot = 12.5417941515422 | epot = -74.0571531711344 | etot = -54.4566353934429 +134000 ekin = 6.76570888198983 | erot = 12.2753542959273 | epot = -73.4976985700582 | etot = -54.4566353921411 +135000 ekin = 6.50719363731297 | erot = 12.0602549647526 | epot = -73.0240839933233 | etot = -54.4566353912577 +136000 ekin = 6.29279008475018 | erot = 11.9007669358432 | epot = -72.6501924113932 | etot = -54.4566353907998 +137000 ekin = 6.1297097827656 | erot = 11.797057630299 | epot = -72.3834028038282 | etot = -54.4566353907636 +138000 ekin = 6.02274351233274 | erot = 11.7455123962494 | epot = -72.2248912997163 | etot = -54.4566353911342 +139000 ekin = 5.97430404723505 | erot = 11.7390412107215 | epot = -72.1699806498505 | etot = -54.456635391894 +140000 ekin = 5.98449840319398 | erot = 11.7661921151461 | epot = -72.2073259113408 | etot = -54.4566353930008 +141000 ekin = 6.05122402382853 | erot = 11.8123445028326 | epot = -72.3202039210611 | etot = -54.4566353944 +142000 ekin = 6.17031735772835 | erot = 11.860441511122 | epot = -72.4873942648628 | etot = -54.4566353960124 +143000 ekin = 6.33577810129533 | erot = 11.8919671618459 | epot = -72.6843806606519 | etot = -54.4566353975106 +144000 ekin = 6.5400911832184 | erot = 11.8891339130634 | epot = -72.8858604955073 | etot = -54.4566353992254 +145000 ekin = 6.7746586664194 | erot = 11.8352952468181 | epot = -73.0665893139994 | etot = -54.4566354007619 +146000 ekin = 7.03032727827686 | erot = 11.7160091899344 | epot = -73.2029718703323 | etot = -54.456635402121 +147000 ekin = 7.29660189209642 | erot = 11.5221059419086 | epot = -73.2753432368926 | etot = -54.4566354028876 +148000 ekin = 7.56407690493304 | erot = 11.2503448019254 | epot = -73.2710571099655 | etot = -54.4566354031071 +149000 ekin = 7.82544292003207 | erot = 10.9039979828621 | epot = -73.1860763056619 | etot = -54.4566354027677 +150000 ekin = 8.07517324147418 | erot = 10.4929858681079 | epot = -73.0247945114893 | etot = -54.4566354019072 +151000 ekin = 8.30975251519227 | erot = 10.0330103746793 | epot = -72.7993982905126 | etot = -54.4566354006411 +152000 ekin = 8.52766332329262 | erot = 9.54393934171969 | epot = -72.5282380641322 | etot = -54.4566353991199 +153000 ekin = 8.72913641124913 | erot = 9.04783809538959 | epot = -72.2336099041494 | etot = -54.4566353975106 +154000 ekin = 8.91570927168975 | erot = 8.56693447900063 | epot = -71.9392791466627 | etot = -54.4566353959723 +155000 ekin = 9.08966068414512 | erot = 8.12178607637931 | epot = -71.6680821551646 | etot = -54.4566353946402 +156000 ekin = 9.25339893961253 | erot = 7.72982624258095 | epot = -71.4398605758094 | etot = -54.4566353936159 +157000 ekin = 9.40888952795375 | erot = 7.40436483126651 | epot = -71.2698897521795 | etot = -54.4566353929592 +158000 ekin = 9.5571792388578 | erot = 7.15403664791566 | epot = -71.1678512794925 | etot = -54.456635392719 +159000 ekin = 9.69792111012153 | erot = 6.98265633604475 | epot = -71.1372128390505 | etot = -54.4566353928842 +160000 ekin = 9.82919776336752 | erot = 6.88943769583961 | epot = -71.1752708526347 | etot = -54.4566353934276 +161000 ekin = 9.94745815557448 | erot = 6.8695239744895 | epot = -71.2736175243542 | etot = -54.4566353942902 +162000 ekin = 10.0476105552154 | erot = 6.9148102338052 | epot = -71.4190561844078 | etot = -54.4566353953872 +163000 ekin = 10.1232836123728 | erot = 7.01503930069488 | epot = -71.5949583096737 | etot = -54.4566353966061 +164000 ekin = 10.1672576282715 | erot = 7.15913239145111 | epot = -71.7830254175365 | etot = -54.4566353978139 +165000 ekin = 10.1720616886924 | erot = 7.33667115267699 | epot = -71.9653682402348 | etot = -54.4566353988654 +166000 ekin = 10.130718189882 | erot = 7.53939136045688 | epot = -72.1267449499592 | etot = -54.4566353996203 +167000 ekin = 10.0375906740833 | erot = 7.76248640952837 | epot = -72.2567124835719 | etot = -54.4566353999602 +168000 ekin = 9.88925393885932 | erot = 8.00550722627944 | epot = -72.3513965649499 | etot = -54.4566353998111 +169000 ekin = 9.68526445659958 | erot = 8.27264999921095 | epot = -72.4145498549766 | etot = -54.4566353991661 +170000 ekin = 9.42867794111905 | erot = 8.57229328100177 | epot = -72.4576066202142 | etot = -54.4566353980934 +171000 ekin = 9.12616910816985 | erot = 8.91577619747958 | epot = -72.4985807023847 | etot = -54.4566353967353 +172000 ekin = 8.78767440912354 | erot = 9.31557620898523 | epot = -72.5598860133921 | etot = -54.4566353952833 +173000 ekin = 8.4308902629603 | erot = 9.78404466318918 | epot = -72.6715703175844 | etot = -54.4566353914349 +174000 ekin = 8.08808636305844 | erot = 10.330351924278 | epot = -72.8750736787358 | etot = -54.4566353913993 +175000 ekin = 7.76683289792752 | erot = 10.9528766887196 | epot = -73.1763449782723 | etot = -54.4566353916252 +176000 ekin = 7.47165533673879 | erot = 11.6455953906608 | epot = -73.5738861195206 | etot = -54.456635392121 +177000 ekin = 7.20644207982112 | erot = 12.3989755240462 | epot = -74.0620529967131 | etot = -54.4566353928457 +178000 ekin = 6.974264785072 | erot = 13.2002588275757 | epot = -74.6311590065932 | etot = -54.4566353939455 +179000 ekin = 6.77739061781459 | erot = 14.034248956954 | epot = -75.2682749696791 | etot = -54.4566353949105 +180000 ekin = 6.61743414637729 | erot = 14.8862774181217 | epot = -75.9603469603612 | etot = -54.4566353958622 +181000 ekin = 6.49561144162321 | erot = 15.7407037445572 | epot = -76.6929505832098 | etot = -54.4566353970295 +182000 ekin = 6.41305807095974 | erot = 16.5823414720904 | epot = -77.4520349408826 | etot = -54.4566353978324 +183000 ekin = 6.37104675400492 | erot = 17.3988622631936 | epot = -78.2265444157012 | etot = -54.4566353985027 +184000 ekin = 6.37106698283056 | erot = 18.1794275278873 | epot = -79.0071299097852 | etot = -54.4566353990674 +185000 ekin = 6.41462378113363 | erot = 18.9143606927346 | epot = -79.7856198734752 | etot = -54.456635399607 +186000 ekin = 6.50261133383222 | erot = 19.594459796067 | epot = -80.5537065301622 | etot = -54.456635400263 +187000 ekin = 6.63422049770368 | erot = 20.2099561332676 | epot = -81.3008120321885 | etot = -54.4566354012172 +188000 ekin = 6.80553106495261 | erot = 20.7492823612707 | epot = -82.0114488288671 | etot = -54.4566354026438 +189000 ekin = 7.00817768191868 | erot = 21.1980708186845 | epot = -82.6628839052196 | etot = -54.4566354046164 +190000 ekin = 7.22864796075227 | erot = 21.5390297894768 | epot = -83.2243131572579 | etot = -54.4566354070288 +191000 ekin = 7.44767622618309 | erot = 21.7493732842278 | epot = -83.6536849211036 | etot = -54.4566354106927 +192000 ekin = 7.64121438364656 | erot = 21.8048177890285 | epot = -83.9026675850786 | etot = -54.4566354124035 +193000 ekin = 7.78824892260135 | erot = 21.6992058928577 | epot = -83.9440902285495 | etot = -54.4566354130904 +194000 ekin = 7.87254337485893 | erot = 21.4376021938463 | epot = -83.7667809811825 | etot = -54.4566354124772 +195000 ekin = 7.88497345911822 | erot = 21.0375935324407 | epot = -83.3792024018217 | etot = -54.4566354102629 +196000 ekin = 7.82453658225029 | erot = 20.5298119321328 | epot = -82.8109839217733 | etot = -54.4566354073902 +197000 ekin = 7.69767210841892 | erot = 19.9508117348117 | epot = -82.1051192473244 | etot = -54.4566354040938 +198000 ekin = 7.51634139122171 | erot = 19.3371432855414 | epot = -81.3101200775114 | etot = -54.4566354007483 +199000 ekin = 7.29564803023476 | erot = 18.7233240020312 | epot = -80.4756074302768 | etot = -54.4566353980108 +200000 ekin = 7.05166010690528 | erot = 18.1350524779765 | epot = -79.6433479808066 | etot = -54.4566353959248 +201000 ekin = 6.79981173468669 | erot = 17.5880304600562 | epot = -78.8444775892921 | etot = -54.4566353945492 +202000 ekin = 6.55389933641572 | erot = 17.0888778993458 | epot = -78.0994126296097 | etot = -54.4566353938482 +203000 ekin = 6.32553919621666 | erot = 16.6360378263834 | epot = -77.4182124163434 | etot = -54.4566353937433 +204000 ekin = 6.12389632660999 | erot = 16.221171795851 | epot = -76.8017035165982 | etot = -54.4566353941373 +205000 ekin = 5.95555200640865 | erot = 15.8307416505747 | epot = -76.2429290519105 | etot = -54.4566353949271 +206000 ekin = 5.82446904491665 | erot = 15.4476864597757 | epot = -75.7287909006854 | etot = -54.456635395993 +207000 ekin = 5.73208912867472 | erot = 15.0532400346064 | epot = -75.2419645604691 | etot = -54.4566353971881 +208000 ekin = 5.67762302906586 | erot = 14.6289641823334 | epot = -74.7632226097333 | etot = -54.4566353983341 +209000 ekin = 5.65855387682243 | erot = 14.1589879691225 | epot = -74.2741772451824 | etot = -54.4566353992374 +210000 ekin = 5.67127672991725 | erot = 13.6322671582814 | epot = -73.7601792879283 | etot = -54.4566353997296 +211000 ekin = 5.71170069345446 | erot = 13.0444908839479 | epot = -73.2128269771113 | etot = -54.456635399709 +212000 ekin = 5.77562712092918 | erot = 12.3991887587334 | epot = -72.6314512788358 | etot = -54.4566353991733 +213000 ekin = 5.85883014811268 | erot = 11.7077170437804 | epot = -72.0231825901061 | etot = -54.456635398213 +214000 ekin = 5.95693715945621 | erot = 10.9880856586527 | epot = -71.4016582150861 | etot = -54.4566353969771 +215000 ekin = 6.06530009270273 | erot = 10.2628764798217 | epot = -70.7848119681606 | etot = -54.4566353956361 +216000 ekin = 6.17899119913878 | erot = 9.55666412395529 | epot = -70.1922907174477 | etot = -54.4566353943536 +217000 ekin = 6.29291855291586 | erot = 8.89336715125219 | epot = -69.64292109744 | etot = -54.4566353932719 +218000 ekin = 6.40196857726006 | erot = 8.29389599676029 | epot = -69.1524999665188 | etot = -54.4566353924985 +219000 ekin = 6.50110173408261 | erot = 7.77437623954087 | epot = -68.7321133657201 | etot = -54.4566353920966 +220000 ekin = 6.58540342133091 | erot = 7.34511996775883 | epot = -68.3871587811671 | etot = -54.4566353920774 +221000 ekin = 6.65014690325897 | erot = 7.01039395844385 | epot = -68.1171762541011 | etot = -54.4566353923982 +222000 ekin = 6.69092576193417 | erot = 6.76891043700557 | epot = -67.9164715919184 | etot = -54.4566353929786 +223000 ekin = 6.70387621884996 | erot = 6.61487073126029 | epot = -67.77538234382 | etot = -54.4566353937098 +224000 ekin = 6.6859658221945 | erot = 6.53933741261809 | epot = -67.6819386292908 | etot = -54.4566353944782 +225000 ekin = 6.63529509868518 | erot = 6.53169516027476 | epot = -67.6236256540922 | etot = -54.4566353951323 +226000 ekin = 6.55134622983674 | erot = 6.58124861354781 | epot = -67.5892302390912 | etot = -54.4566353957066 +227000 ekin = 6.43512582373462 | erot = 6.6778633909886 | epot = -67.5696246108205 | etot = -54.4566353960973 +228000 ekin = 6.28919825971956 | erot = 6.81242105498751 | epot = -67.5582547110045 | etot = -54.4566353962974 +229000 ekin = 6.11758034386912 | erot = 6.97737322344776 | epot = -67.5515889636427 | etot = -54.4566353963259 +230000 ekin = 5.92553219663261 | erot = 7.1666772772129 | epot = -67.5488448700593 | etot = -54.4566353962138 +231000 ekin = 5.71928874368776 | erot = 7.37558258297039 | epot = -67.5515067226485 | etot = -54.4566353959904 +232000 ekin = 5.50576904745089 | erot = 7.60029005185252 | epot = -67.5626944950135 | etot = -54.4566353957101 +233000 ekin = 5.29228522016845 | erot = 7.83763848257108 | epot = -67.5865590981304 | etot = -54.4566353953909 +234000 ekin = 5.08626778915082 | erot = 8.0849723575554 | epot = -67.627875541769 | etot = -54.4566353950628 +235000 ekin = 4.89496149390685 | erot = 8.33993380345756 | epot = -67.6915306921237 | etot = -54.4566353947593 +236000 ekin = 4.725107662887 | erot = 8.60023942152078 | epot = -67.7819824789196 | etot = -54.4566353945118 +237000 ekin = 4.58266891059204 | erot = 8.863520450285 | epot = -67.9028247552286 | etot = -54.4566353943516 +238000 ekin = 4.47254352856373 | erot = 9.12714914792354 | epot = -68.0563280707913 | etot = -54.456635394304 +239000 ekin = 4.39832589608058 | erot = 9.38815494537381 | epot = -68.2431162358326 | etot = -54.4566353943782 +240000 ekin = 4.36214482372772 | erot = 9.64329675760556 | epot = -68.4620769758964 | etot = -54.4566353945632 +241000 ekin = 4.36460414736016 | erot = 9.88932905774899 | epot = -68.7105685999353 | etot = -54.4566353948261 +242000 ekin = 4.40483557566032 | erot = 10.123401279054 | epot = -68.9848722498437 | etot = -54.4566353951294 +243000 ekin = 4.48065587113318 | erot = 10.3436288280301 | epot = -69.2809200945657 | etot = -54.4566353954024 +244000 ekin = 4.58880538052794 | erot = 10.5497091929702 | epot = -69.5951499691048 | etot = -54.4566353956067 +245000 ekin = 4.72523059106075 | erot = 10.7433050692471 | epot = -69.925171056014 | etot = -54.4566353957062 +246000 ekin = 4.88536596035895 | erot = 10.9281953102942 | epot = -70.2701966663515 | etot = -54.4566353956983 +247000 ekin = 5.06437032892622 | erot = 11.1100753168529 | epot = -70.6310810413878 | etot = -54.4566353956087 +248000 ekin = 5.2572803931489 | erot = 11.2959779038021 | epot = -71.0098936924448 | etot = -54.4566353954938 +249000 ekin = 5.4590578306858 | erot = 11.4933498885016 | epot = -71.4090431146237 | etot = -54.4566353954363 +250000 ekin = 5.6645272689396 | erot = 11.7088807610481 | epot = -71.8300434255194 | etot = -54.4566353955318 +251000 ekin = 5.86822964772049 | erot = 11.9472357725875 | epot = -72.2721008161787 | etot = -54.4566353958707 +252000 ekin = 6.06424926084265 | erot = 12.2098996244356 | epot = -72.7307842817964 | etot = -54.4566353965181 +253000 ekin = 6.24611969949079 | erot = 12.4943889560454 | epot = -73.1971440530269 | etot = -54.4566353974907 +254000 ekin = 6.4068657770421 | erot = 12.7940520504516 | epot = -73.6575532262015 | etot = -54.4566353987078 +255000 ekin = 6.53934545678292 | erot = 13.0988013252432 | epot = -74.0947821820346 | etot = -54.4566354000085 +256000 ekin = 6.63702718994521 | erot = 13.3967890648194 | epot = -74.4904516559583 | etot = -54.4566354011937 +257000 ekin = 6.69481406277413 | erot = 13.676395236133 | epot = -74.8278447009719 | etot = -54.4566354020648 +258000 ekin = 6.70987363015967 | erot = 13.9283274305685 | epot = -75.0948364631916 | etot = -54.4566354024634 +259000 ekin = 6.68224111902895 | erot = 14.1473011903233 | epot = -75.2861777117026 | etot = -54.4566354023504 +260000 ekin = 6.6149121085381 | erot = 14.3326259136799 | epot = -75.4041734240351 | etot = -54.4566354018171 +261000 ekin = 6.51341628163524 | erot = 14.4874368525599 | epot = -75.4574885351826 | etot = -54.4566354009875 +262000 ekin = 6.38501100285347 | erot = 14.6175606151456 | epot = -75.459207018044 | etot = -54.4566354000449 +263000 ekin = 6.23771961613877 | erot = 14.7299444235434 | epot = -75.4242994388567 | etot = -54.4566353991745 +264000 ekin = 6.07941608333398 | erot = 14.8311371615597 | epot = -75.3671886433855 | etot = -54.4566353984918 +265000 ekin = 5.91710326790405 | erot = 14.926199726942 | epot = -75.2999383929275 | etot = -54.4566353980815 +266000 ekin = 5.75646622878407 | erot = 15.017979690906 | epot = -75.231081317672 | etot = -54.4566353979818 +267000 ekin = 5.60176709254115 | erot = 15.106656765002 | epot = -75.1650592557273 | etot = -54.4566353981841 +268000 ekin = 5.45614222906146 | erot = 15.189616158016 | epot = -75.1023937856933 | etot = -54.4566353986158 +269000 ekin = 5.32233940193201 | erot = 15.2616013239986 | epot = -75.0405761254131 | etot = -54.4566353994824 +270000 ekin = 5.20386526321306 | erot = 15.313412678491 | epot = -74.9739133416087 | etot = -54.4566353999047 +271000 ekin = 5.10636511575734 | erot = 15.3371670926589 | epot = -74.9001676083476 | etot = -54.4566353999314 +272000 ekin = 5.03883267753818 | erot = 15.3275595144062 | epot = -74.8230275914628 | etot = -54.4566353995184 +273000 ekin = 5.01408540358722 | erot = 15.2821242951832 | epot = -74.7528450973462 | etot = -54.4566353985758 +274000 ekin = 5.04781979148557 | erot = 15.2024861316973 | epot = -74.7069413204901 | etot = -54.4566353973072 +275000 ekin = 5.15587366097677 | erot = 15.0944379866221 | epot = -74.70694704358 | etot = -54.4566353959811 +276000 ekin = 5.35005421474681 | erot = 14.9659067954328 | epot = -74.7725964054904 | etot = -54.4566353953107 +277000 ekin = 5.63375697520957 | erot = 14.823836281555 | epot = -74.9142286522973 | etot = -54.4566353955328 +278000 ekin = 5.99906841359137 | erot = 14.6726954109903 | epot = -75.1283992213119 | etot = -54.4566353967302 +279000 ekin = 6.42677541448493 | erot = 14.5136733620313 | epot = -75.3970841751191 | etot = -54.4566353986028 +280000 ekin = 6.88949881397351 | erot = 14.3457690850598 | epot = -75.6919032996898 | etot = -54.4566354006565 +281000 ekin = 7.35667779023817 | erot = 14.1678579049843 | epot = -75.9811710982574 | etot = -54.4566354030349 +282000 ekin = 7.79883836993533 | erot = 13.9783154933866 | epot = -76.2337892675062 | etot = -54.4566354041843 +283000 ekin = 8.19321965983707 | erot = 13.7803017892201 | epot = -76.4301568535012 | etot = -54.456635404444 +284000 ekin = 8.52580258151993 | erot = 13.5821927274771 | epot = -76.5646307128671 | etot = -54.4566354038701 +285000 ekin = 8.79108509960225 | erot = 13.3960919484842 | epot = -76.6438124507659 | etot = -54.4566354026794 +286000 ekin = 8.99063008546271 | erot = 13.2361528285313 | epot = -76.6834183151731 | etot = -54.4566354011791 +287000 ekin = 9.13077921529744 | erot = 13.1164348721714 | epot = -76.7038494871523 | etot = -54.4566353996835 +288000 ekin = 9.22018153921085 | erot = 13.0487287839798 | epot = -76.7255457216523 | etot = -54.4566353984616 +289000 ekin = 9.26763004982218 | erot = 13.0407273170634 | epot = -76.7649927645828 | etot = -54.4566353976972 +290000 ekin = 9.28050533355007 | erot = 13.094833692554 | epot = -76.8319744235714 | etot = -54.4566353974674 +291000 ekin = 9.26393617617635 | erot = 13.2077741770249 | epot = -76.9283457509549 | etot = -54.4566353977536 +292000 ekin = 9.22062696895226 | erot = 13.3710137562639 | epot = -77.0482761236745 | etot = -54.4566353984584 +293000 ekin = 9.15118773751663 | erot = 13.5717951426594 | epot = -77.1796182796241 | etot = -54.4566353994481 +294000 ekin = 9.05474970264756 | erot = 13.7942987417177 | epot = -77.3056838449919 | etot = -54.4566354006267 +295000 ekin = 8.92966682643982 | erot = 14.0208093015831 | epot = -77.4071115298357 | etot = -54.4566354018128 +296000 ekin = 8.7741774127974 | erot = 14.233571023826 | epot = -77.4643838395654 | etot = -54.4566354029419 +297000 ekin = 8.58698226598697 | erot = 14.4154370340303 | epot = -77.4590547039531 | etot = -54.4566354039359 +298000 ekin = 8.36775865344638 | erot = 14.5506208496152 | epot = -77.3750149077777 | etot = -54.456635404716 +299000 ekin = 8.11762616774706 | erot = 14.6254987182126 | epot = -77.1997602911624 | etot = -54.4566354052028 +300000 ekin = 7.83954023620354 | erot = 14.6294629242916 | epot = -76.9256385658176 | etot = -54.4566354053225 +301000 ekin = 7.53854212204199 | erot = 14.5557510868048 | epot = -76.5509286138768 | etot = -54.45663540503 +302000 ekin = 7.22177736042479 | erot = 14.4020878566552 | epot = -76.0805006213996 | etot = -54.4566354043196 +303000 ekin = 6.89822321248548 | erot = 14.1709638782383 | epot = -75.5258224939627 | etot = -54.4566354032389 +304000 ekin = 6.57813083858624 | erot = 13.869444626723 | epot = -74.9042108671878 | etot = -54.4566354018786 +305000 ekin = 6.27226349854785 | erot = 13.5085175341593 | epot = -74.2374164330628 | etot = -54.4566354003557 +306000 ekin = 5.99106804508633 | erot = 13.1021011111619 | epot = -73.5498045550381 | etot = -54.4566353987898 +307000 ekin = 5.74393176217476 | erot = 12.6659083209143 | epot = -72.8664754803728 | etot = -54.4566353972837 +308000 ekin = 5.53864569893524 | erot = 12.2163535665821 | epot = -72.2116346614262 | etot = -54.4566353959089 +309000 ekin = 5.38113513069927 | erot = 11.7694200620306 | epot = -71.6071905875238 | etot = -54.4566353947939 +310000 ekin = 5.27545873877789 | erot = 11.3397497111436 | epot = -71.0718438437192 | etot = -54.4566353937978 +311000 ekin = 5.22395041073499 | erot = 10.9408344797135 | epot = -70.6214202834639 | etot = -54.4566353930154 +312000 ekin = 5.22743903848066 | erot = 10.5841016939956 | epot = -70.2681761249448 | etot = -54.4566353924685 +313000 ekin = 5.28546710256986 | erot = 10.2783241765307 | epot = -70.0204266712923 | etot = -54.4566353921918 +314000 ekin = 5.39643142780609 | erot = 10.0290048888872 | epot = -69.8820717089236 | etot = -54.4566353922303 +315000 ekin = 5.55762409515259 | erot = 9.83776650484665 | epot = -69.8520259926243 | etot = -54.4566353926251 +316000 ekin = 5.76519532362118 | erot = 9.70186120840598 | epot = -69.9236919254295 | etot = -54.4566353934023 +317000 ekin = 6.01409543293347 | erot = 9.61396213871344 | epot = -70.0846929662005 | etot = -54.4566353945536 +318000 ekin = 6.29807297065393 | erot = 9.562417609845 | epot = -70.3171259765173 | etot = -54.4566353960184 +319000 ekin = 6.60980622314066 | erot = 9.53213013021435 | epot = -70.5985717510309 | etot = -54.4566353976759 +320000 ekin = 6.94122281960071 | erot = 9.50614507367243 | epot = -70.9040032926193 | etot = -54.4566353993461 +321000 ekin = 7.28401648903376 | erot = 9.46788297195031 | epot = -71.208534861796 | etot = -54.4566354008119 +322000 ekin = 7.63030660902787 | erot = 9.40373715745484 | epot = -71.4906791683421 | etot = -54.4566354018594 +323000 ekin = 7.97332122461268 | erot = 9.30554772849007 | epot = -71.7355043554331 | etot = -54.4566354023304 +324000 ekin = 8.30794457963839 | erot = 9.17235846962826 | epot = -71.936938451434 | etot = -54.4566354021673 +325000 ekin = 8.63098140949704 | erot = 9.0109566441418 | epot = -72.0985734550708 | etot = -54.456635401432 +326000 ekin = 8.94105719146754 | erot = 8.83498929956515 | epot = -72.232681891326 | etot = -54.4566354002933 +327000 ekin = 9.2381710054864 | erot = 8.66283136635324 | epot = -72.3576377708286 | etot = -54.4566353989889 +328000 ekin = 9.52300348811516 | erot = 8.5146834839797 | epot = -72.4943223698687 | etot = -54.4566353977739 +329000 ekin = 9.79612481313629 | erot = 8.40948710595072 | epot = -72.6622473159659 | etot = -54.4566353968789 +330000 ekin = 10.0572432527195 | erot = 8.362163518333 | epot = -72.876042167532 | etot = -54.4566353964795 +331000 ekin = 10.3046041371655 | erot = 8.38150606119571 | epot = -73.1427455950476 | etot = -54.4566353966864 +332000 ekin = 10.5346182384524 | erot = 8.46889046679764 | epot = -73.4601441027809 | etot = -54.4566353975309 +333000 ekin = 10.7417838215593 | erot = 8.61787963653054 | epot = -73.8162988570504 | etot = -54.4566353989605 +334000 ekin = 10.9189661695317 | erot = 8.81478419867269 | epot = -74.1903857690307 | etot = -54.4566354008263 +335000 ekin = 11.0580923139754 | erot = 9.0402445035637 | epot = -74.5549722204231 | etot = -54.456635402884 +336000 ekin = 11.1512758054914 | erot = 9.27184425622304 | epot = -74.8797554665151 | etot = -54.4566354048006 +337000 ekin = 11.192283410668 | erot = 9.48758788095734 | epot = -75.1365066978345 | etot = -54.4566354062091 +338000 ekin = 11.1781049966217 | erot = 9.66977867524164 | epot = -75.3045190786432 | etot = -54.4566354067799 +339000 ekin = 11.110253074136 | erot = 9.80853289682954 | epot = -75.3754213772802 | etot = -54.4566354063147 +340000 ekin = 10.9953916139861 | erot = 9.90404205087864 | epot = -75.3560690696778 | etot = -54.4566354048131 +341000 ekin = 10.8450335653197 | erot = 9.96690251907776 | epot = -75.2685714868785 | etot = -54.456635402481 +342000 ekin = 10.6743190321388 | erot = 10.0163513349014 | epot = -75.1473057667194 | etot = -54.4566353996792 +343000 ekin = 10.5001667181513 | erot = 10.0768603504225 | epot = -75.0336624654006 | etot = -54.4566353968268 +344000 ekin = 10.3392423699624 | erot = 10.1739542078182 | epot = -74.9698319720972 | etot = -54.4566353943167 +345000 ekin = 10.2061520845065 | erot = 10.3301605013023 | epot = -74.9929479782598 | etot = -54.4566353924511 +346000 ekin = 10.112097481429 | erot = 10.5617272299193 | epot = -75.1304601027765 | etot = -54.4566353914282 +347000 ekin = 10.0640336630298 | erot = 10.8763584969767 | epot = -75.3970275513628 | etot = -54.4566353913564 +348000 ekin = 10.0642411405127 | erot = 11.2719278614799 | epot = -75.7928043942644 | etot = -54.4566353922718 +349000 ekin = 10.1101933212636 | erot = 11.7360295300956 | epot = -76.3028582455116 | etot = -54.4566353941525 +350000 ekin = 10.1946552474004 | erot = 12.2463088365559 | epot = -76.8975994808581 | etot = -54.4566353969019 +351000 ekin = 10.306045543854 | erot = 12.7716910290039 | epot = -77.5343719731872 | etot = -54.4566354003293 +352000 ekin = 10.4291816280409 | erot = 13.2747779707954 | epot = -78.1605950029443 | etot = -54.456635404108 +353000 ekin = 10.5465535663497 | erot = 13.7156648337578 | epot = -78.718853807879 | etot = -54.4566354077714 +354000 ekin = 10.6401856668561 | erot = 14.0571283974516 | epot = -79.1539494750733 | etot = -54.4566354107656 +355000 ekin = 10.6939351373282 | erot = 14.2705585631452 | epot = -79.421129113035 | etot = -54.4566354125615 +356000 ekin = 10.6958108467941 | erot = 14.3413604466876 | epot = -79.4938067062911 | etot = -54.4566354128094 +357000 ekin = 10.639721828255 | erot = 14.2722433045623 | epot = -79.3686005442783 | etot = -54.456635411461 +358000 ekin = 10.5263737986249 | erot = 14.0832351439808 | epot = -79.0662443502861 | etot = -54.4566354076805 +359000 ekin = 10.3671285162277 | erot = 13.8092183812893 | epot = -78.6329823019411 | etot = -54.4566354044241 +360000 ekin = 10.17316577932 | erot = 13.4915210097222 | epot = -78.1213221900177 | etot = -54.4566354009755 +361000 ekin = 9.95567993138924 | erot = 13.1714056563713 | epot = -77.5837209856608 | etot = -54.4566353979003 +362000 ekin = 9.72639985071429 | erot = 12.8842804433114 | epot = -77.067315689619 | etot = -54.4566353955933 +363000 ekin = 9.49607796369749 | erot = 12.6551764253519 | epot = -76.6078897832975 | etot = -54.456635394248 +364000 ekin = 9.27360822633292 | erot = 12.4965538445838 | epot = -76.2267974647912 | etot = -54.4566353938744 +365000 ekin = 9.0656878434669 | erot = 12.4083291366445 | epot = -75.9306523744536 | etot = -54.4566353943422 +366000 ekin = 8.87683460603669 | erot = 12.3796974185334 | epot = -75.7131674199994 | etot = -54.4566353954294 +367000 ekin = 8.7096167114834 | erot = 12.3921806495176 | epot = -75.5584327578787 | etot = -54.4566353968777 +368000 ekin = 8.56493490850766 | erot = 12.4232160321889 | epot = -75.4447863391428 | etot = -54.4566353984462 +369000 ekin = 8.44226817634377 | erot = 12.4495921416358 | epot = -75.348495717927 | etot = -54.4566353999474 +370000 ekin = 8.33986053924033 | erot = 12.450192287463 | epot = -75.2466882279602 | etot = -54.4566354012569 +371000 ekin = 8.25489807014457 | erot = 12.4078154254081 | epot = -75.119348897848 | etot = -54.4566354022953 +372000 ekin = 8.1837680247658 | erot = 12.310190867959 | epot = -74.9505942957263 | etot = -54.4566354030015 +373000 ekin = 8.1224708952436 | erot = 12.1505028141942 | epot = -74.7296091127515 | etot = -54.4566354033137 +374000 ekin = 8.06687702985106 | erot = 11.927429705507 | epot = -74.4509421386789 | etot = -54.4566354033209 +375000 ekin = 8.0136053899695 | erot = 11.645430301628 | epot = -74.1156710942693 | etot = -54.4566354026719 +376000 ekin = 7.96102274026665 | erot = 11.3151262124852 | epot = -73.7327843543635 | etot = -54.4566354016116 +377000 ekin = 7.90863816659117 | erot = 10.9518631003599 | epot = -73.3171366672237 | etot = -54.4566354002726 +378000 ekin = 7.85683990183276 | erot = 10.5740091031991 | epot = -72.8874844038712 | etot = -54.4566353988393 +379000 ekin = 7.80642061178599 | erot = 10.2007165018144 | epot = -72.4637725111139 | etot = -54.4566353975135 +380000 ekin = 7.75811152743384 | erot = 9.8496139866053 | epot = -72.0643609104786 | etot = -54.4566353964394 +381000 ekin = 7.71654925828114 | erot = 9.53814492422012 | epot = -71.7113295774989 | etot = -54.4566353949976 +382000 ekin = 7.68451239863347 | erot = 9.27843266615603 | epot = -71.4195804598395 | etot = -54.45663539505 +383000 ekin = 7.65796830190889 | erot = 9.07311806362129 | epot = -71.1877217606714 | etot = -54.4566353951412 +384000 ekin = 7.63469818489458 | erot = 8.92246566923042 | epot = -71.0137992492274 | etot = -54.4566353951024 +385000 ekin = 7.61503891044967 | erot = 8.82614106516799 | epot = -70.8978153704589 | etot = -54.4566353948413 +386000 ekin = 7.60197533238529 | erot = 8.78441775442624 | epot = -70.8430284811966 | etot = -54.4566353943851 +387000 ekin = 7.60049226510599 | erot = 8.79836488560014 | epot = -70.8554925445896 | etot = -54.4566353938834 +388000 ekin = 7.61629032899055 | erot = 8.8689023697532 | epot = -70.9418280923105 | etot = -54.4566353935667 +389000 ekin = 7.65416483434698 | erot = 8.9950195746858 | epot = -71.1058198027103 | etot = -54.4566353936776 +390000 ekin = 7.71643785888504 | erot = 9.17173992639597 | epot = -71.3448131796954 | etot = -54.4566353944143 +391000 ekin = 7.80181238366649 | erot = 9.38839302764267 | epot = -71.6468408071618 | etot = -54.4566353958526 +392000 ekin = 7.90489923332247 | erot = 9.62796379831632 | epot = -71.9894984295676 | etot = -54.4566353979288 +393000 ekin = 8.01655002691858 | erot = 9.86772713454984 | epot = -72.3409125619011 | etot = -54.4566354004327 +394000 ekin = 8.12497584792011 | erot = 10.0812703662914 | epot = -72.662881617248 | etot = -54.4566354030366 +395000 ekin = 8.2174716208145 | erot = 10.2416533823477 | epot = -72.9157604085161 | etot = -54.4566354053539 +396000 ekin = 8.2824383224774 | erot = 10.3253672880818 | epot = -73.0644410175194 | etot = -54.4566354069602 +397000 ekin = 8.31132698802442 | erot = 10.3159962168273 | epot = -73.0839586125428 | etot = -54.456635407691 +398000 ekin = 8.30014555011519 | erot = 10.206120512026 | epot = -72.9629014694186 | etot = -54.4566354072774 +399000 ekin = 8.2502366708628 | erot = 9.99952429134871 | epot = -72.7063963681449 | etot = -54.4566354059334 +400000 ekin = 8.1681866367312 | erot = 9.70984792287219 | epot = -72.3346699633647 | etot = -54.4566354037613 +401000 ekin = 8.06443767762594 | erot = 9.35851558615808 | epot = -71.8795886650977 | etot = -54.4566354013137 +402000 ekin = 7.95182608081662 | erot = 8.97220739200882 | epot = -71.3806688712322 | etot = -54.4566353984067 +403000 ekin = 7.84544588741641 | erot = 8.57990607062258 | epot = -70.8819873536886 | etot = -54.4566353956496 +404000 ekin = 7.75991092033335 | erot = 8.20916918182752 | epot = -70.4257154955327 | etot = -54.4566353933718 +405000 ekin = 7.70721158904269 | erot = 7.88394698602643 | epot = -70.047793966617 | etot = -54.4566353915479 +406000 ekin = 7.69666260474901 | erot = 7.62282033660503 | epot = -69.7761183316813 | etot = -54.4566353903273 +407000 ekin = 7.7350040209002 | erot = 7.43821712170258 | epot = -69.6298565323385 | etot = -54.4566353897357 +408000 ekin = 7.82558122097257 | erot = 7.33626935411989 | epot = -69.6184859648542 | etot = -54.4566353897618 +409000 ekin = 7.96830915348111 | erot = 7.31687210469156 | epot = -69.7418166485681 | etot = -54.4566353903955 +410000 ekin = 8.15969424373301 | erot = 7.37386951086162 | epot = -69.9901991462101 | etot = -54.4566353916155 +411000 ekin = 8.39287612484659 | erot = 7.49540270153548 | epot = -70.3449142197616 | etot = -54.4566353933795 +412000 ekin = 8.65774455619527 | erot = 7.66457893931484 | epot = -70.7789588911044 | etot = -54.4566353955943 +413000 ekin = 8.94129116530325 | erot = 7.86068273350687 | epot = -71.258609296898 | etot = -54.4566353980879 +414000 ekin = 9.22842184777222 | erot = 8.06113294632612 | epot = -71.7461901946816 | etot = -54.4566354005832 +415000 ekin = 9.50339868561016 | erot = 8.24420492650161 | epot = -72.2042390148415 | etot = -54.4566354027298 +416000 ekin = 9.75183806738326 | erot = 8.39218393331151 | epot = -72.6006574048789 | etot = -54.4566354041842 +417000 ekin = 9.9628320827581 | erot = 8.49422554923714 | epot = -72.9136930367169 | etot = -54.4566354047217 +418000 ekin = 10.1305167323595 | erot = 8.54790138251185 | epot = -73.1350535191826 | etot = -54.4566354043112 +419000 ekin = 10.2545191073023 | erot = 8.55932055564976 | epot = -73.270475066081 | etot = -54.4566354031289 +420000 ekin = 10.3391601305845 | erot = 8.54147699792933 | epot = -73.3372725299946 | etot = -54.4566354014807 +421000 ekin = 10.3917847643115 | erot = 8.51147867525398 | epot = -73.3598988392543 | etot = -54.4566353996888 +422000 ekin = 10.4208099208918 | erot = 8.4877596621653 | epot = -73.3652049810802 | etot = -54.4566353980231 +423000 ekin = 10.4339704342082 | erot = 8.48766818012622 | epot = -73.3782740110689 | etot = -54.4566353967345 +424000 ekin = 10.4369827822117 | erot = 8.52566990469129 | epot = -73.4192880827333 | etot = -54.4566353958303 +425000 ekin = 10.4323601115191 | erot = 8.61251346626977 | epot = -73.5015091924224 | etot = -54.4566356146335 +426000 ekin = 10.1026717198751 | erot = 8.31096137628217 | epot = -72.8702682878912 | etot = -54.4566351917339 +427000 ekin = 10.5734553943682 | erot = 8.79632347543578 | epot = -73.8264144771792 | etot = -54.4566356073752 +428000 ekin = 10.6072422295385 | erot = 9.02803563913991 | epot = -74.0919131525333 | etot = -54.4566352838549 +429000 ekin = 10.5962603681844 | erot = 9.29488255867862 | epot = -74.3477782125074 | etot = -54.4566352856444 +430000 ekin = 10.5389594927131 | erot = 9.58934591829317 | epot = -74.5849406986421 | etot = -54.4566352876359 +431000 ekin = 10.4245953942776 | erot = 9.89238704681948 | epot = -74.7736177306457 | etot = -54.4566352895486 +432000 ekin = 10.245696886456 | erot = 10.1829761184383 | epot = -74.8853082959497 | etot = -54.4566352910554 +433000 ekin = 10.0003056146292 | erot = 10.4407089711134 | epot = -74.8976498775905 | etot = -54.456635291848 +434000 ekin = 9.69371342948773 | erot = 10.6486269472888 | epot = -74.7989756684881 | etot = -54.4566352917115 +435000 ekin = 9.33916315685611 | erot = 10.7956251646109 | epot = -74.5914236120697 | etot = -54.4566352906027 +436000 ekin = 8.95712875742735 | erot = 10.8778397412534 | epot = -74.2916037873504 | etot = -54.4566352886697 +437000 ekin = 8.57313769393175 | erot = 10.8986617406356 | epot = -73.9284347207896 | etot = -54.4566352862222 +438000 ekin = 8.21453260376657 | erot = 10.8674634356771 | epot = -73.5386313230875 | etot = -54.4566352836438 +439000 ekin = 7.90690315351327 | erot = 10.7975428309107 | epot = -73.1610812657124 | etot = -54.4566352812884 +440000 ekin = 7.6709950562787 | erot = 10.7039809990724 | epot = -72.8316113347451 | etot = -54.4566352793941 +441000 ekin = 7.52069557968595 | erot = 10.6019760377327 | epot = -72.5793068954817 | etot = -54.4566352780631 +442000 ekin = 7.46231680922547 | erot = 10.5058607974097 | epot = -72.4248128839192 | etot = -54.4566352772841 +443000 ekin = 7.49502555660675 | erot = 10.4286364553075 | epot = -72.3802972888998 | etot = -54.4566352769855 +444000 ekin = 7.61203666089189 | erot = 10.3816439307591 | epot = -72.4503158687455 | etot = -54.4566352770945 +445000 ekin = 7.80213707906526 | erot = 10.3740191034624 | epot = -72.6327914600963 | etot = -54.4566352775686 +446000 ekin = 8.05120889605329 | erot = 10.411793260142 | epot = -72.9196374345791 | etot = -54.4566352783837 +447000 ekin = 8.34362619155195 | erot = 10.4967971423188 | epot = -73.2970586134515 | etot = -54.4566352795808 +448000 ekin = 8.66322518430969 | erot = 10.6255592268213 | epot = -73.745419692246 | etot = -54.4566352811151 +449000 ekin = 8.99429132589985 | erot = 10.788857275459 | epot = -74.2397838842748 | etot = -54.456635282916 +450000 ekin = 9.32243048437278 | erot = 10.9721164674744 | epot = -74.7511822366959 | etot = -54.4566352848487 +451000 ekin = 9.63533692189911 | erot = 11.156756002054 | epot = -75.2487282106873 | etot = -54.4566352867343 +452000 ekin = 9.92346130381757 | erot = 11.3223196777254 | epot = -75.7024162699076 | etot = -54.4566352883646 +453000 ekin = 10.1805259141491 | erot = 11.4490169495349 | epot = -76.08617815326 | etot = -54.456635289576 +454000 ekin = 10.4037354722937 | erot = 11.5200589234786 | epot = -76.3804296860442 | etot = -54.4566352902719 +455000 ekin = 10.5935831355321 | erot = 11.5233067080518 | epot = -76.573525134034 | etot = -54.4566352904502 +456000 ekin = 10.7532212609292 | erot = 11.4519763299573 | epot = -76.661832881081 | etot = -54.4566352901944 +457000 ekin = 10.8874570866201 | erot = 11.304441066212 | epot = -76.6485334424715 | etot = -54.4566352896394 +458000 ekin = 11.0015355382719 | erot = 11.0834241212114 | epot = -76.541594948426 | etot = -54.4566352889428 +459000 ekin = 11.0999318012795 | erot = 10.7949138906133 | epot = -76.3514809801242 | etot = -54.4566352882314 +460000 ekin = 11.185377739659 | erot = 10.4471286620219 | epot = -76.0891416892845 | etot = -54.4566352876037 +461000 ekin = 11.258231340308 | erot = 10.0496701056143 | epot = -75.7645367330242 | etot = -54.4566352871019 +462000 ekin = 11.3163274976769 | erot = 9.61299797023347 | epot = -75.385960754631 | etot = -54.4566352867206 +463000 ekin = 11.3552632497945 | erot = 9.14812026271252 | epot = -74.9600187989452 | etot = -54.4566352864381 +464000 ekin = 11.3690273085563 | erot = 8.66637468807761 | epot = -74.4920372828284 | etot = -54.4566352861945 +465000 ekin = 11.3509265610548 | erot = 8.17938417024519 | epot = -73.9869460172089 | etot = -54.4566352859089 +466000 ekin = 11.2946971057441 | erot = 7.69907577472872 | epot = -73.4504081660039 | etot = -54.4566352855311 +467000 ekin = 11.1955035374656 | erot = 7.23752069346309 | epot = -72.8896595159555 | etot = -54.4566352850269 +468000 ekin = 11.050822539511 | erot = 6.80654240242827 | epot = -72.3140002263333 | etot = -54.4566352843941 +469000 ekin = 10.86114406671 | erot = 6.41707429380281 | epot = -71.7348536441655 | etot = -54.4566352836527 +470000 ekin = 10.6304433621366 | erot = 6.07835039051584 | epot = -71.1654290354893 | etot = -54.4566352828368 +471000 ekin = 10.3664443931402 | erot = 5.79710085709561 | epot = -70.6201805322111 | etot = -54.4566352819752 +472000 ekin = 10.0806478860474 | erot = 5.57696288908532 | epot = -70.1142460562275 | etot = -54.4566352810949 +473000 ekin = 9.78800246195651 | erot = 5.41826188422999 | epot = -69.6628996264136 | etot = -54.4566352802271 +474000 ekin = 9.50601286877946 | erot = 5.31820281474071 | epot = -69.2808509629562 | etot = -54.456635279436 +475000 ekin = 9.25312250159259 | erot = 5.27140899122385 | epot = -68.981166771632 | etot = -54.4566352788155 +476000 ekin = 9.04645385403574 | erot = 5.27070679329708 | epot = -68.7737959257985 | etot = -54.4566352784657 +477000 ekin = 8.89934302897966 | erot = 5.30806431670584 | epot = -68.664042624141 | etot = -54.4566352784555 +478000 ekin = 8.81931824251968 | erot = 5.37557918610962 | epot = -68.6515327074266 | etot = -54.4566352787973 +479000 ekin = 8.80699076959439 | erot = 5.46633303732314 | epot = -68.7299590863708 | etot = -54.4566352794532 +480000 ekin = 8.85601818726949 | erot = 5.57490002076701 | epot = -68.8875534883974 | etot = -54.4566352803609 +481000 ekin = 8.95429342118332 | erot = 5.69751011508116 | epot = -69.1084388177255 | etot = -54.456635281461 +482000 ekin = 9.08517946645072 | erot = 5.83167729002761 | epot = -69.3734920391816 | etot = -54.4566352827033 +483000 ekin = 9.22909607276365 | erot = 5.97557873339551 | epot = -69.6613100901915 | etot = -54.4566352840323 +484000 ekin = 9.36521899372269 | erot = 6.12745864218488 | epot = -69.9493129212799 | etot = -54.4566352853723 +485000 ekin = 9.47322485683509 | erot = 6.28523994694603 | epot = -70.215100090408 | etot = -54.4566352866269 +486000 ekin = 9.53500494319618 | erot = 6.44644593217249 | epot = -70.4380861630537 | etot = -54.456635287685 +487000 ekin = 9.53619997079524 | erot = 6.60840812030772 | epot = -70.60124337955 | etot = -54.456635288447 +488000 ekin = 9.46736165753982 | erot = 6.76862588122827 | epot = -70.6926228276161 | etot = -54.456635288848 +489000 ekin = 9.32457274797106 | erot = 6.92507571371354 | epot = -70.7062837505591 | etot = -54.4566352888745 +490000 ekin = 9.10946474824588 | erot = 7.07632195430853 | epot = -70.6424219911205 | etot = -54.4566352885661 +491000 ekin = 8.82888029926538 | erot = 7.22128416903702 | epot = -70.5067997559143 | etot = -54.4566352876119 +492000 ekin = 8.49626753098065 | erot = 7.35784727800537 | epot = -70.310750096053 | etot = -54.456635287067 +493000 ekin = 8.1248527430003 | erot = 7.48341898212076 | epot = -70.0649070115298 | etot = -54.4566352864087 +494000 ekin = 7.72891988561606 | erot = 7.594896974988 | epot = -69.7804521462887 | etot = -54.4566352856847 +495000 ekin = 7.32464765069171 | erot = 7.68832902470749 | epot = -69.4696119585252 | etot = -54.456635283126 +496000 ekin = 6.87909737983938 | erot = 7.73460610289615 | epot = -69.0703390393874 | etot = -54.4566355566519 +497000 ekin = 6.10749796783306 | erot = 7.42289860775864 | epot = -67.9870318122161 | etot = -54.4566352366244 +498000 ekin = 6.8223384553338 | erot = 7.45240806496291 | epot = -68.7313820537625 | etot = -54.4566355334658 +499000 ekin = 6.94585811355033 | erot = 7.49819185265535 | epot = -68.9006852433609 | etot = -54.4566352771552 +500000 ekin = 6.96877722036869 | erot = 7.49002786304807 | epot = -68.9154403630746 | etot = -54.4566352796579 +501000 ekin = 7.01880112773725 | erot = 7.44438420076744 | epot = -68.9198206071064 | etot = -54.4566352786017 +502000 ekin = 7.10331622209194 | erot = 7.3681739431656 | epot = -68.9281254425242 | etot = -54.4566352772666 +503000 ekin = 7.22893470364811 | erot = 7.27368415101028 | epot = -68.9592541304816 | etot = -54.4566352758232 +504000 ekin = 7.40053482834623 | erot = 7.17754137262058 | epot = -69.0347114753891 | etot = -54.4566352744222 +505000 ekin = 7.620702806129 | erot = 7.09829571792874 | epot = -69.1756337972824 | etot = -54.4566352732246 +506000 ekin = 7.8891584943945 | erot = 7.05445199996171 | epot = -69.4002457667284 | etot = -54.4566352723722 +507000 ekin = 8.20246554171515 | erot = 7.06247440845856 | epot = -69.7215752221428 | etot = -54.4566352719691 +508000 ekin = 8.55413799383062 | erot = 7.13504955838413 | epot = -70.1458228242684 | etot = -54.4566352720537 +509000 ekin = 8.93516686126007 | erot = 7.27981823673083 | epot = -70.6716203706044 | etot = -54.4566352726135 +510000 ekin = 9.33485927282882 | erot = 7.49868525981083 | epot = -71.2901798062273 | etot = -54.4566352735876 +511000 ekin = 9.74175973587721 | erot = 7.78771907258941 | epot = -71.9861140833685 | etot = -54.4566352749019 +512000 ekin = 10.1443557396928 | erot = 8.13756756500318 | epot = -72.7385585811883 | etot = -54.4566352764922 +513000 ekin = 10.5313126056699 | erot = 8.53426169204685 | epot = -73.5222095760326 | etot = -54.4566352783158 +514000 ekin = 10.8911780109873 | erot = 8.96028799858001 | epot = -74.3081012899077 | etot = -54.4566352803403 +515000 ekin = 11.2118156252179 | erot = 9.39590120044802 | epot = -75.0643521081583 | etot = -54.4566352824925 +516000 ekin = 11.4801179010227 | erot = 9.82075584956387 | epot = -75.7575090351961 | etot = -54.4566352846096 +517000 ekin = 11.6825443563144 | erot = 10.2159440472245 | epot = -76.3551236899727 | etot = -54.4566352864338 +518000 ekin = 11.8066489253373 | erot = 10.5663121117384 | epot = -76.8295963247492 | etot = -54.4566352876736 +519000 ekin = 11.8431629051622 | erot = 10.8625994980096 | epot = -77.1623976912762 | etot = -54.4566352881044 +520000 ekin = 11.7878575690797 | erot = 11.1027449902058 | epot = -77.3472378469657 | etot = -54.4566352876802 +521000 ekin = 11.6423174236629 | erot = 11.29193106552 | epot = -77.3908837756855 | etot = -54.4566352865025 +522000 ekin = 11.4136719884741 | erot = 11.4412637557161 | epot = -77.3115710289993 | etot = -54.4566352848091 +523000 ekin = 11.1134246219281 | erot = 11.5654340582746 | epot = -77.1354939631016 | etot = -54.456635282899 +524000 ekin = 10.7557913149077 | erot = 11.6798454532603 | epot = -76.8922720492505 | etot = -54.4566352810825 +525000 ekin = 10.3559612263718 | erot = 11.7976117586443 | epot = -76.6102082646594 | etot = -54.4566352796433 +526000 ekin = 9.92854976444486 | erot = 11.9267667903689 | epot = -76.3119518336127 | etot = -54.4566352787989 +527000 ekin = 9.48645866346676 | erot = 12.0680840250121 | epot = -76.0111779671406 | etot = -54.4566352786618 +528000 ekin = 9.04033350014003 | erot = 12.2139583839317 | epot = -75.7109271632676 | etot = -54.4566352791959 +529000 ekin = 8.59873443632333 | erot = 12.3488338467362 | epot = -75.4042035632559 | etot = -54.4566352801964 +530000 ekin = 8.16898173779832 | erot = 12.4514660033289 | epot = -75.0770830224439 | etot = -54.4566352813166 +531000 ekin = 7.75842341266217 | erot = 12.4988592010136 | epot = -74.7139178958228 | etot = -54.4566352821471 +532000 ekin = 7.37569471991213 | erot = 12.4711371154282 | epot = -74.3034671176647 | etot = -54.4566352823243 +533000 ekin = 7.03150209878443 | erot = 12.3561420075346 | epot = -73.8442793879667 | etot = -54.4566352816476 +534000 ekin = 6.73861037988931 | erot = 12.1525081131711 | epot = -73.3477537731904 | etot = -54.45663528013 +535000 ekin = 6.51098179615119 | erot = 11.8704212665668 | epot = -72.8380383407013 | etot = -54.4566352779833 +536000 ekin = 6.36227279688875 | erot = 11.5300349542147 | epot = -72.3489430266505 | etot = -54.456635275547 +537000 ekin = 6.30402397008893 | erot = 11.1595690920527 | epot = -71.9202283348878 | etot = -54.4566352727462 +538000 ekin = 6.34384912539326 | erot = 10.7903690893075 | epot = -71.5908534856437 | etot = -54.456635270943 +539000 ekin = 6.48387052849282 | erot = 10.449318947169 | epot = -71.3898247455974 | etot = -54.4566352699356 +540000 ekin = 6.71957140286 | erot = 10.1578313306127 | epot = -71.3340380034084 | etot = -54.4566352699357 +541000 ekin = 7.03922441471471 | erot = 9.92917206920205 | epot = -71.425031754947 | etot = -54.4566352710303 +542000 ekin = 7.42406000054681 | erot = 9.7668871120603 | epot = -71.6475823857676 | etot = -54.4566352731605 +543000 ekin = 7.8493023531804 | erot = 9.66461535275778 | epot = -71.9705529820422 | etot = -54.4566352761041 +544000 ekin = 8.28608775689842 | erot = 9.60744188180074 | epot = -72.3501649181947 | etot = -54.4566352794955 +545000 ekin = 8.70408689278687 | erot = 9.57468499690642 | epot = -72.7354071725678 | etot = -54.4566352828746 +546000 ekin = 9.07450055253648 | erot = 9.54373584492586 | epot = -73.07487168323 | etot = -54.4566352857677 +547000 ekin = 9.37295630422306 | erot = 9.49419334511057 | epot = -73.3237849371211 | etot = -54.4566352877874 +548000 ekin = 9.58182570226534 | erot = 9.41137262818507 | epot = -73.4498336191623 | etot = -54.4566352887119 +549000 ekin = 9.69160120899948 | erot = 9.288405596616 | epot = -73.4366420941315 | etot = -54.4566352885161 +550000 ekin = 9.70118406830511 | erot = 9.12701779123922 | epot = -73.2848371467454 | etot = -54.4566352872011 +551000 ekin = 9.61716955377869 | erot = 8.93605057969941 | epot = -73.0098554188361 | etot = -54.456635285358 +552000 ekin = 9.45239020385166 | erot = 8.72803660183396 | epot = -72.6370620888035 | etot = -54.4566352831179 +553000 ekin = 9.2240812648701 | erot = 8.51766004434715 | epot = -72.1983765899684 | etot = -54.4566352807511 +554000 ekin = 8.95200493899196 | erot = 8.31967116939608 | epot = -71.7283113868479 | etot = -54.4566352784598 +555000 ekin = 8.65679189107807 | erot = 8.14750332104929 | epot = -71.2609304884951 | etot = -54.4566352763678 +556000 ekin = 8.35857893219484 | erot = 8.01260395508868 | epot = -70.8278181618281 | etot = -54.4566352745446 +557000 ekin = 8.07596711126812 | erot = 7.92430276672875 | epot = -70.4569051510142 | etot = -54.4566352730173 +558000 ekin = 7.82526545931107 | erot = 7.88998546795382 | epot = -70.1718861990647 | etot = -54.4566352717999 +559000 ekin = 7.61992228153161 | erot = 7.91527958484657 | epot = -69.9918371372954 | etot = -54.4566352709172 +560000 ekin = 7.47007181068654 | erot = 8.00405379786488 | epot = -69.9307608789601 | etot = -54.4566352704086 +561000 ekin = 7.38215855425466 | erot = 8.15814566484878 | epot = -69.9969394894308 | etot = -54.4566352703273 +562000 ekin = 7.35865871746505 | erot = 8.37688060997226 | epot = -70.192174598151 | etot = -54.4566352707137 +563000 ekin = 7.39798626084945 | erot = 8.65660065502576 | epot = -70.5112221874459 | etot = -54.4566352715707 +564000 ekin = 7.49472571183601 | erot = 8.99052373941851 | epot = -70.9418847240798 | etot = -54.4566352728253 +565000 ekin = 7.64032956783369 | erot = 9.36943411102764 | epot = -71.4663989531132 | etot = -54.4566352742518 +566000 ekin = 7.82430710587938 | erot = 9.78260719502216 | epot = -72.0635495767252 | etot = -54.4566352758236 +567000 ekin = 8.03571605971452 | erot = 10.2184542007834 | epot = -72.7108055377923 | etot = -54.4566352772944 +568000 ekin = 8.26456312039748 | erot = 10.665997223562 | epot = -73.3871956225684 | etot = -54.4566352786089 +569000 ekin = 8.50272301774751 | erot = 11.1149437632744 | epot = -74.0743020608117 | etot = -54.4566352797898 +570000 ekin = 8.74355516144858 | erot = 11.554502920604 | epot = -74.7546933635585 | etot = -54.456635281506 +571000 ekin = 8.98090334155492 | erot = 11.9725583583672 | epot = -75.4100969832648 | etot = -54.4566352833427 +572000 ekin = 9.2082873836897 | erot = 12.356036477509 | epot = -76.0209591455829 | etot = -54.4566352843841 +573000 ekin = 9.42081793455992 | erot = 12.6951950119417 | epot = -76.5726482312271 | etot = -54.4566352847255 +574000 ekin = 9.61839098683161 | erot = 12.987675719223 | epot = -77.0627019900489 | etot = -54.4566352839943 +575000 ekin = 9.8053207114464 | erot = 13.2416249343119 | epot = -77.5035809281287 | etot = -54.4566352823704 +576000 ekin = 9.99002522865977 | erot = 13.4728181322991 | epot = -77.9194786412667 | etot = -54.4566352803078 +577000 ekin = 10.1832012886898 | erot = 13.6997981601504 | epot = -78.3396347273587 | etot = -54.4566352785186 +578000 ekin = 10.3950145220004 | erot = 13.9374358143628 | epot = -78.7890856136916 | etot = -54.4566352773284 +579000 ekin = 10.6321657048067 | erot = 14.1940413546622 | epot = -79.2828423366299 | etot = -54.456635277161 +580000 ekin = 10.8955063623585 | erot = 14.4691297491996 | epot = -79.8212713896975 | etot = -54.4566352781394 +581000 ekin = 11.1784960138876 | erot = 14.7531280290353 | epot = -80.3882593231847 | etot = -54.4566352802618 +582000 ekin = 11.466649890903 | erot = 15.0284667683102 | epot = -80.9517519424562 | etot = -54.456635283243 +583000 ekin = 11.7382109395759 | erot = 15.2729975156372 | epot = -81.46784374194 | etot = -54.4566352867269 +584000 ekin = 11.9663900039709 | erot = 15.4635948123567 | epot = -81.8866201064609 | etot = -54.4566352901333 +585000 ekin = 12.1233421755881 | erot = 15.5804670946604 | epot = -82.160444563015 | etot = -54.4566352927665 +586000 ekin = 12.1853975661735 | erot = 15.6117625736168 | epot = -82.2537954337851 | etot = -54.4566352939948 +587000 ekin = 12.1382713601941 | erot = 15.5570038313302 | epot = -82.1519104850123 | etot = -54.456635293488 +588000 ekin = 11.9805642896439 | erot = 15.4278527969017 | epot = -81.8650523779254 | etot = -54.4566352913799 +589000 ekin = 11.7242102225958 | erot = 15.2454372701353 | epot = -81.4262827809805 | etot = -54.4566352882494 +590000 ekin = 11.3915725976128 | erot = 15.0348737081542 | epot = -80.8830815906766 | etot = -54.4566352849096 +591000 ekin = 11.0102189263756 | erot = 14.8189389013234 | epot = -80.2857931097779 | etot = -54.4566352820789 +592000 ekin = 10.607391880722 | erot = 14.6132844347576 | epot = -79.6773115955935 | etot = -54.456635280114 +593000 ekin = 10.2062007299119 | erot = 14.4247656797278 | epot = -79.0876016885973 | etot = -54.4566352789576 +594000 ekin = 9.8244107941942 | erot = 14.2527059307027 | epot = -78.5337520032326 | etot = -54.4566352783357 +595000 ekin = 9.4751657623942 | erot = 14.0913483028674 | epot = -78.0231493432885 | etot = -54.4566352780269 +596000 ekin = 9.16820839960829 | erot = 13.9315742319822 | epot = -77.556417909575 | etot = -54.4566352779845 +597000 ekin = 8.91058714548235 | erot = 13.7613090155275 | epot = -77.1285314392662 | etot = -54.4566352782563 +598000 ekin = 8.7067575239535 | erot = 13.565617791176 | epot = -76.7290105939553 | etot = -54.4566352788258 +599000 ekin = 8.55850888714088 | erot = 13.3279192983947 | epot = -76.3430634650727 | etot = -54.4566352795371 +600000 ekin = 8.46506040530667 | erot = 13.0357131362851 | epot = -75.9574088200021 | etot = -54.4566352784104 +601000 ekin = 8.42304118578906 | erot = 12.6867916099869 | epot = -75.566468075072 | etot = -54.4566352792961 +602000 ekin = 8.42687753936552 | erot = 12.2731929910378 | epot = -75.1567058099478 | etot = -54.4566352795445 +603000 ekin = 8.4695384899465 | erot = 11.797098713486 | epot = -74.7232724826155 | etot = -54.456635279183 +604000 ekin = 8.54275438847601 | erot = 11.2715335231716 | epot = -74.2709231900193 | etot = -54.4566352783717 +605000 ekin = 8.63734562583982 | erot = 10.7175531247483 | epot = -73.8115340279045 | etot = -54.4566352773163 +606000 ekin = 8.7438013028547 | erot = 10.1605162228263 | epot = -73.3609528018798 | etot = -54.4566352761988 +607000 ekin = 8.85309694757045 | erot = 9.62647077148101 | epot = -72.9362029941963 | etot = -54.4566352751448 +608000 ekin = 8.95762756595134 | erot = 9.13922005193509 | epot = -72.5534828920879 | etot = -54.4566352742015 +609000 ekin = 9.05200869449805 | erot = 8.71853436573584 | epot = -72.2271783337178 | etot = -54.4566352734839 +610000 ekin = 9.13354825725741 | erot = 8.37878256427127 | epot = -71.9689660943683 | etot = -54.4566352728396 +611000 ekin = 9.20214054253594 | erot = 8.1292053216989 | epot = -71.7879811366928 | etot = -54.4566352724579 +612000 ekin = 9.25952066990905 | erot = 7.97330837182916 | epot = -71.6894643141582 | etot = -54.45663527242 +613000 ekin = 9.30803502782429 | erot = 7.90865833531061 | epot = -71.6733286359623 | etot = -54.4566352728274 +614000 ekin = 9.34916711094965 | erot = 7.92697148192955 | epot = -71.732773866643 | etot = -54.4566352737638 +615000 ekin = 9.38224690750502 | erot = 8.01444322716698 | epot = -71.8533254097658 | etot = -54.4566352750938 +616000 ekin = 9.40371294252271 | erot = 8.15314542837713 | epot = -72.0134936479267 | etot = -54.4566352770269 +617000 ekin = 9.40764668982314 | erot = 8.32057787067663 | epot = -72.1848598396912 | etot = -54.4566352791914 +618000 ekin = 9.38714075160868 | erot = 8.49215030180821 | epot = -72.3359263346812 | etot = -54.4566352812643 +619000 ekin = 9.33636921849528 | erot = 8.64420325442949 | epot = -72.437207755803 | etot = -54.4566352828783 +620000 ekin = 9.25285403025117 | erot = 8.75716147301268 | epot = -72.4666507869722 | etot = -54.4566352837083 +621000 ekin = 9.13928884697163 | erot = 8.81846717425121 | epot = -72.4143913047736 | etot = -54.4566352835508 +622000 ekin = 9.00442091794227 | erot = 8.82459164771617 | epot = -72.2856478480408 | etot = -54.4566352823824 +623000 ekin = 8.86274189508419 | erot = 8.78159561803589 | epot = -72.1009727932407 | etot = -54.4566352801206 +624000 ekin = 8.73276401800715 | erot = 8.70595407666082 | epot = -71.8953533724822 | etot = -54.4566352778143 +625000 ekin = 8.63399867890784 | erot = 8.618212469755 | epot = -71.7088464239378 | etot = -54.4566352752749 +626000 ekin = 8.58565910354917 | erot = 8.53996947435426 | epot = -71.5822638507735 | etot = -54.4566352728701 +627000 ekin = 8.60437912917914 | erot = 8.49303514267052 | epot = -71.5540495427944 | etot = -54.4566352709448 +628000 ekin = 8.70176554878871 | erot = 8.49648522566346 | epot = -71.6548860443256 | etot = -54.4566352698734 +629000 ekin = 8.88261620993874 | erot = 8.5635071725507 | epot = -71.9027586522013 | etot = -54.4566352697118 +630000 ekin = 9.14296246573492 | erot = 8.70076359816389 | epot = -72.3003613345725 | etot = -54.4566352706737 +631000 ekin = 9.46887704354127 | erot = 8.90689930706844 | epot = -72.8324116238796 | etot = -54.4566352732699 +632000 ekin = 9.83363185826934 | erot = 9.17168072088574 | epot = -73.4619478556477 | etot = -54.4566352764926 +633000 ekin = 10.2053124154562 | erot = 9.47717112296441 | epot = -74.1391188185588 | etot = -54.4566352801382 +634000 ekin = 10.5495376010831 | erot = 9.80182933657188 | epot = -74.8080022212184 | etot = -54.4566352835635 +635000 ekin = 10.8340816739443 | erot = 10.1250818406842 | epot = -75.4157988007395 | etot = -54.456635286111 +636000 ekin = 11.0341363466738 | erot = 10.4317241828331 | epot = -75.9224958167892 | etot = -54.4566352872823 +637000 ekin = 11.1362536303687 | erot = 10.7150791019426 | epot = -76.3079680193872 | etot = -54.4566352870759 +638000 ekin = 11.1393407345868 | erot = 10.9767172064 | epot = -76.5726932267163 | etot = -54.4566352857295 +639000 ekin = 11.0528857655549 | erot = 11.224562529706 | epot = -76.7340835789804 | etot = -54.4566352837195 +640000 ekin = 10.893283375067 | erot = 11.4701066828315 | epot = -76.8200253394105 | etot = -54.456635281512 +641000 ekin = 10.6798604052081 | erot = 11.7256640733954 | epot = -76.862159758033 | etot = -54.4566352794294 +642000 ekin = 10.4319158115154 | erot = 12.0024358075463 | epot = -76.8909868967299 | etot = -54.4566352776682 +643000 ekin = 10.166953187212 | erot = 12.3092359597876 | epot = -76.9328244231824 | etot = -54.4566352761827 +644000 ekin = 9.90018316847719 | erot = 12.6520525446443 | epot = -77.0088709883795 | etot = -54.4566352752581 +645000 ekin = 9.64412813643454 | erot = 13.0323474006439 | epot = -77.1331108120166 | etot = -54.4566352749382 +646000 ekin = 9.40844464391873 | erot = 13.4458998080393 | epot = -77.3109797269726 | etot = -54.4566352750145 +647000 ekin = 9.1999884291585 | erot = 13.8831906422816 | epot = -77.5398143472699 | etot = -54.4566352758298 +648000 ekin = 9.02196759880059 | erot = 14.327906247855 | epot = -77.8065091239739 | etot = -54.4566352773183 +649000 ekin = 8.87356627779062 | erot = 14.7574673823316 | epot = -78.0876689395909 | etot = -54.4566352794687 +650000 ekin = 8.74956009132211 | erot = 15.1439160026326 | epot = -78.3501113761364 | etot = -54.4566352821817 +651000 ekin = 8.64036637406831 | erot = 15.4556053528726 | epot = -78.552607012193 | etot = -54.456635285252 +652000 ekin = 8.53277201870684 | erot = 15.6598310256854 | epot = -78.6492383327263 | etot = -54.456635288334 +653000 ekin = 8.41160402390922 | erot = 15.7264979165626 | epot = -78.5947372314111 | etot = -54.4566352909393 +654000 ekin = 8.26240952718729 | erot = 15.6326986256784 | epot = -78.3517434454054 | etot = -54.4566352925398 +655000 ekin = 8.07475580658865 | erot = 15.3674488766353 | epot = -77.8988399757855 | etot = -54.4566352925616 +656000 ekin = 7.8558568329232 | erot = 14.9355978465144 | epot = -77.2480902330833 | etot = -54.4566355536457 +657000 ekin = 6.26754941237541 | erot = 14.5622178162966 | epot = -75.2864023129602 | etot = -54.4566350842882 +658000 ekin = 6.04146739777421 | erot = 14.8336076395965 | epot = -75.3317103840911 | etot = -54.4566353467204 +659000 ekin = 6.38604373424062 | erot = 14.3792060567779 | epot = -75.2218852652085 | etot = -54.4566354741899 +660000 ekin = 6.5180692366814 | erot = 13.6089213615818 | epot = -74.5836260719848 | etot = -54.4566354737216 +661000 ekin = 6.66094978027865 | erot = 12.8243584228285 | epot = -73.9419436733274 | etot = -54.4566354702202 +662000 ekin = 6.81847461883994 | erot = 12.0687190077668 | epot = -73.3438290942705 | etot = -54.4566354676637 +663000 ekin = 6.99157703856223 | erot = 11.3763942501093 | epot = -72.824606754809 | etot = -54.4566354661374 +664000 ekin = 7.17716154109503 | erot = 10.7708280861964 | epot = -72.4046250929334 | etot = -54.4566354656419 +665000 ekin = 7.36751346457915 | erot = 10.2651942829233 | epot = -72.0893432136831 | etot = -54.4566354661807 +666000 ekin = 7.55097379427906 | erot = 9.86605911513187 | epot = -71.8736683769829 | etot = -54.456635467572 +667000 ekin = 7.71560064024578 | erot = 9.56451333310551 | epot = -71.7367494426919 | etot = -54.4566354693406 +668000 ekin = 7.84958438765827 | erot = 9.3436894719049 | epot = -71.6499093309659 | etot = -54.4566354714027 +669000 ekin = 7.94295016385616 | erot = 9.1818139048154 | epot = -71.5813995419857 | etot = -54.4566354733142 +670000 ekin = 7.9891684211374 | erot = 9.05573401739516 | epot = -71.5015379133415 | etot = -54.4566354748089 +671000 ekin = 7.98640376800962 | erot = 8.94389368817567 | epot = -71.3869329318708 | etot = -54.4566354756855 +672000 ekin = 7.9381494549713 | erot = 8.8287029853038 | epot = -71.2234879161209 | etot = -54.4566354758458 +673000 ekin = 7.85378610279984 | erot = 8.6986877436715 | epot = -71.0091093212467 | etot = -54.4566354747754 +674000 ekin = 7.74799942744435 | erot = 8.54952007570365 | epot = -70.754154976773 | etot = -54.456635473625 +675000 ekin = 7.63655278417633 | erot = 8.38180900834835 | epot = -70.4749972646932 | etot = -54.4566354721686 +676000 ekin = 7.53535852001204 | erot = 8.20065006866992 | epot = -70.1926440593593 | etot = -54.4566354706773 +677000 ekin = 7.45814475127725 | erot = 8.01383837145264 | epot = -69.9286185924865 | etot = -54.4566354697567 +678000 ekin = 7.41094295256099 | erot = 7.82760230140382 | epot = -69.6951807229993 | etot = -54.4566354690345 +679000 ekin = 7.39592235492869 | erot = 7.64827405779127 | epot = -69.5008318814407 | etot = -54.4566354687208 +680000 ekin = 7.41177806097664 | erot = 7.48365592355626 | epot = -69.3520694527969 | etot = -54.456635468264 +681000 ekin = 7.45331527396897 | erot = 7.34392547755961 | epot = -69.2538762205284 | etot = -54.4566354689998 +682000 ekin = 7.50955937697697 | erot = 7.23029783103104 | epot = -69.1964926779914 | etot = -54.4566354699834 +683000 ekin = 7.56739476561478 | erot = 7.14126315260236 | epot = -69.1652933892642 | etot = -54.456635471047 +684000 ekin = 7.61376409144466 | erot = 7.07385958563683 | epot = -69.1442591490619 | etot = -54.4566354719804 +685000 ekin = 7.63746698432958 | erot = 7.02460383232006 | epot = -69.1187062894153 | etot = -54.4566354727656 +686000 ekin = 7.63051953632514 | erot = 6.98951954535261 | epot = -69.0766745549324 | etot = -54.4566354732546 +687000 ekin = 7.58886140551023 | erot = 6.96428884092867 | epot = -69.0097857199475 | etot = -54.4566354735086 +688000 ekin = 7.5123778443976 | erot = 6.94436871140367 | epot = -68.9133820291076 | etot = -54.4566354733063 +689000 ekin = 7.40504576868385 | erot = 6.92768230556345 | epot = -68.7893635471276 | etot = -54.4566354728803 +690000 ekin = 7.27382130827893 | erot = 6.91296338857061 | epot = -68.6434201691486 | etot = -54.4566354722991 +691000 ekin = 7.12767077385367 | erot = 6.89947861386804 | epot = -68.483784859351 | etot = -54.4566354716293 +692000 ekin = 6.9766239669048 | erot = 6.88703034397747 | epot = -68.3202897818118 | etot = -54.4566354709295 +693000 ekin = 6.83191834520977 | erot = 6.87661243826572 | epot = -68.1651662534466 | etot = -54.4566354699711 +694000 ekin = 6.70652274538362 | erot = 6.87114213828651 | epot = -68.0343003531286 | etot = -54.4566354694585 +695000 ekin = 6.60809645496262 | erot = 6.87168002796421 | epot = -67.9364119519809 | etot = -54.4566354690541 +696000 ekin = 6.54192055188176 | erot = 6.87954258793329 | epot = -67.8780986086068 | etot = -54.4566354687917 +697000 ekin = 6.51083965228446 | erot = 6.89633668058504 | epot = -67.8638118015929 | etot = -54.4566354687234 +698000 ekin = 6.51499125638723 | erot = 6.92351826954681 | epot = -67.8951449951714 | etot = -54.4566354692374 +699000 ekin = 6.550556818564 | erot = 6.96165096856857 | epot = -67.9688432565951 | etot = -54.4566354694625 +700000 ekin = 6.61234823812044 | erot = 7.01150759224098 | epot = -68.0804913002851 | etot = -54.4566354699236 +701000 ekin = 6.69387980257822 | erot = 7.07317762179458 | epot = -68.2236928948352 | etot = -54.4566354704624 +702000 ekin = 6.78728068982377 | erot = 7.14568383977926 | epot = -68.3896000006983 | etot = -54.4566354710953 +703000 ekin = 6.88400379171242 | erot = 7.22737250162029 | epot = -68.5680117651016 | etot = -54.4566354717689 +704000 ekin = 6.97556832835716 | erot = 7.31572261063949 | epot = -68.747926411421 | etot = -54.4566354724243 +705000 ekin = 7.05425772042527 | erot = 7.40762548355635 | epot = -68.9185186769786 | etot = -54.4566354729969 +706000 ekin = 7.11369388310506 | erot = 7.49985325016107 | epot = -69.070182606692 | etot = -54.4566354734259 +707000 ekin = 7.14922746289103 | erot = 7.58965466907766 | epot = -69.1955176056336 | etot = -54.4566354736649 +708000 ekin = 7.15811920574744 | erot = 7.6753716118775 | epot = -69.2901262913103 | etot = -54.4566354736853 +709000 ekin = 7.13952646258542 | erot = 7.75695073870722 | epot = -69.3531126747745 | etot = -54.4566354734819 +710000 ekin = 7.09433523087588 | erot = 7.83623493467486 | epot = -69.3872056386251 | etot = -54.4566354730744 +711000 ekin = 7.02488197437687 | erot = 7.91695244606739 | epot = -69.3984698929541 | etot = -54.4566354725099 +712000 ekin = 6.93460038929036 | erot = 8.00437692967606 | epot = -69.3956127908169 | etot = -54.4566354718505 +713000 ekin = 6.82762548688049 | erot = 8.10469988089882 | epot = -69.3889608389739 | etot = -54.4566354711946 +714000 ekin = 6.70839192371242 | erot = 8.22401944315054 | epot = -69.3890468374827 | etot = -54.4566354706198 +715000 ekin = 6.58127350482036 | erot = 8.36737765962647 | epot = -69.4052866346558 | etot = -54.456635470209 +716000 ekin = 6.45031596780151 | erot = 8.53776210680492 | epot = -69.4447135446327 | etot = -54.4566354700262 +717000 ekin = 6.31910573966021 | erot = 8.73523312779016 | epot = -69.510974337557 | etot = -54.4566354701066 +718000 ekin = 6.19080028786937 | erot = 8.95633319730107 | epot = -69.603768955619 | etot = -54.4566354704485 +719000 ekin = 6.06832299313285 | erot = 9.19390878348299 | epot = -69.7188672476246 | etot = -54.4566354710087 +720000 ekin = 5.95470075028698 | erot = 9.43744070375475 | epot = -69.8487769257427 | etot = -54.4566354717009 +721000 ekin = 5.85349202512459 | erot = 9.67392180064466 | epot = -69.9840492981764 | etot = -54.4566354724072 +722000 ekin = 5.76921811618467 | erot = 9.88920295785366 | epot = -70.1150565470426 | etot = -54.4566354730043 +723000 ekin = 5.70767535089409 | erot = 10.0695468208251 | epot = -70.2338576450814 | etot = -54.4566354733622 +724000 ekin = 5.67599154890781 | erot = 10.203542552663 | epot = -70.3361695749737 | etot = -54.4566354734029 +725000 ekin = 5.68230712443453 | erot = 10.2835870142371 | epot = -70.4225296117833 | etot = -54.4566354731117 +726000 ekin = 5.73502013958263 | erot = 10.3068600066279 | epot = -70.4985156187578 | etot = -54.4566354725473 +727000 ekin = 5.84163680642924 | erot = 10.2756197556135 | epot = -70.573892033868 | etot = -54.4566354718252 +728000 ekin = 6.00741477143184 | erot = 10.1968335781189 | epot = -70.6608838206318 | etot = -54.456635471081 +729000 ekin = 6.23399006285525 | erot = 10.0813630553523 | epot = -70.771988588682 | etot = -54.4566354704744 +730000 ekin = 6.51828052765144 | erot = 9.9426735456021 | epot = -70.9175895433943 | etot = -54.4566354701407 +731000 ekin = 6.85187412405264 | erot = 9.79530805490023 | epot = -71.103817649134 | etot = -54.4566354701812 +732000 ekin = 7.22103408683562 | erot = 9.65327415425518 | epot = -71.3309437117429 | etot = -54.4566354706521 +733000 ekin = 7.60730193027085 | erot = 9.52880121518164 | epot = -71.5927386169427 | etot = -54.4566354714902 +734000 ekin = 7.98880332434209 | erot = 9.43074706131371 | epot = -71.876185858433 | etot = -54.4566354727772 +735000 ekin = 8.34212509373748 | erot = 9.3633098334892 | epot = -72.1620704015425 | etot = -54.4566354743158 +736000 ekin = 8.64442251577016 | erot = 9.32619971932519 | epot = -72.4272577110297 | etot = -54.4566354759344 +737000 ekin = 8.87574972639943 | erot = 9.31509601120067 | epot = -72.6474812150134 | etot = -54.4566354774133 +738000 ekin = 9.02130630169665 | erot = 9.32284410470334 | epot = -72.8007858849193 | etot = -54.4566354785193 +739000 ekin = 9.07331880500993 | erot = 9.34118914837109 | epot = -72.8711434324294 | etot = -54.4566354790484 +740000 ekin = 9.03225763738395 | erot = 9.36274956106376 | epot = -72.8516426773077 | etot = -54.45663547886 +741000 ekin = 8.90713122012936 | erot = 9.3828557688273 | epot = -72.7466224668723 | etot = -54.4566354779156 +742000 ekin = 8.71472462486779 | erot = 9.40075675433865 | epot = -72.5721168556002 | etot = -54.4566354763937 +743000 ekin = 8.47795966699027 | erot = 9.41969955783087 | epot = -72.3542946989564 | etot = -54.4566354741353 +744000 ekin = 8.22400086784026 | erot = 9.44765885710949 | epot = -72.1282951968482 | etot = -54.4566354718985 +745000 ekin = 7.97989641728764 | erot = 9.49406284314719 | epot = -71.9305947302801 | etot = -54.4566354698453 +746000 ekin = 7.76957023230139 | erot = 9.56762699730982 | epot = -71.7938326979343 | etot = -54.4566354683231 +747000 ekin = 7.6113281427264 | erot = 9.67405775028686 | epot = -71.7420213607417 | etot = -54.4566354677284 +748000 ekin = 7.51608906095942 | erot = 9.81227809036011 | epot = -71.7850026195773 | etot = -54.4566354682578 +749000 ekin = 7.48509635035055 | erot = 9.97286752416827 | epot = -71.914599344452 | etot = -54.4566354699332 +750000 ekin = 7.51020628173353 | erot = 10.1380775195895 | epot = -72.1049192737933 | etot = -54.4566354724703 +751000 ekin = 7.57538607462524 | erot = 10.2842078237016 | epot = -72.3162293737607 | etot = -54.4566354754339 +752000 ekin = 7.65985767866269 | erot = 10.3856021559485 | epot = -72.5020953128504 | etot = -54.4566354782391 +753000 ekin = 7.74189887066433 | erot = 10.419001280809 | epot = -72.6175356321296 | etot = -54.4566354806562 +754000 ekin = 7.80244855953598 | erot = 10.3680715765413 | epot = -72.6271556176715 | etot = -54.4566354815942 +755000 ekin = 7.83000162073562 | erot = 10.2279599097075 | epot = -72.5145970116681 | etot = -54.456635481225 +756000 ekin = 7.82097337519573 | erot = 10.0059197104317 | epot = -72.2835285652745 | etot = -54.456635479647 +757000 ekin = 7.77934134712486 | erot = 9.72019517222596 | epot = -71.9561719965242 | etot = -54.4566354771734 +758000 ekin = 7.71519090760764 | erot = 9.3969298917774 | epot = -71.568756273586 | etot = -54.4566354742009 +759000 ekin = 7.64279612364638 | erot = 9.06591672497264 | epot = -71.1653483198422 | etot = -54.4566354712232 +760000 ekin = 7.57755088532868 | erot = 8.75627990045633 | epot = -70.790466254402 | etot = -54.456635468617 +761000 ekin = 7.53416140040996 | erot = 8.49239651707641 | epot = -70.4831933841425 | etot = -54.4566354666561 +762000 ekin = 7.52513654525459 | erot = 8.29092896401282 | epot = -70.2727009748851 | etot = -54.4566354656177 +763000 ekin = 7.55953487192201 | erot = 8.15857993674247 | epot = -70.1747502740267 | etot = -54.4566354653622 +764000 ekin = 7.64294215281726 | erot = 8.0928450780051 | epot = -70.1924226970456 | etot = -54.4566354662233 +765000 ekin = 7.77642284081022 | erot = 8.08170347276273 | epot = -70.3147617810413 | etot = -54.4566354674683 +766000 ekin = 7.95834261066027 | erot = 8.10711564973332 | epot = -70.5220937294794 | etot = -54.4566354690858 +767000 ekin = 8.18472660667583 | erot = 8.14791972848129 | epot = -70.7892818060094 | etot = -54.4566354708523 +768000 ekin = 8.44981765186404 | erot = 8.18277444593156 | epot = -71.0892275702743 | etot = -54.4566354724787 +769000 ekin = 8.74694394959826 | erot = 8.19341027607498 | epot = -71.3969896993911 | etot = -54.4566354737179 +770000 ekin = 9.0674029995204 | erot = 8.16689258700995 | epot = -71.6909310619803 | etot = -54.4566354754499 +771000 ekin = 9.40024405596226 | erot = 8.09727042676162 | epot = -71.9541499582763 | etot = -54.4566354755524 +772000 ekin = 9.73924667677548 | erot = 7.98875570208412 | epot = -72.1846378539895 | etot = -54.4566354751299 +773000 ekin = 10.0787428377665 | erot = 7.85333550370643 | epot = -72.3887138158604 | etot = -54.4566354743875 +774000 ekin = 10.4126881201536 | erot = 7.70839587028075 | epot = -72.5777194640181 | etot = -54.4566354735838 +775000 ekin = 10.7338614307519 | erot = 7.5736395282272 | epot = -72.7641364319404 | etot = -54.4566354729614 +776000 ekin = 11.0333888250078 | erot = 7.46794248962755 | epot = -72.9579667873123 | etot = -54.456635472677 +777000 ekin = 11.3009163259555 | erot = 7.40678795795349 | epot = -73.1643397566749 | etot = -54.4566354727659 +778000 ekin = 11.5255306315622 | erot = 7.40073666279855 | epot = -73.3829027675071 | etot = -54.4566354731464 +779000 ekin = 11.6972525421253 | erot = 7.45497855950837 | epot = -73.6088665753155 | etot = -54.4566354736818 +780000 ekin = 11.8087202601131 | erot = 7.56970994291763 | epot = -73.8350656772418 | etot = -54.456635474211 +781000 ekin = 11.8566181530725 | erot = 7.74100457478778 | epot = -74.0542582024836 | etot = -54.4566354746234 +782000 ekin = 11.8424717374736 | erot = 7.96169824308615 | epot = -74.260805455433 | etot = -54.4566354748733 +783000 ekin = 11.772696068821 | erot = 8.22211610462947 | epot = -74.4514476484202 | etot = -54.4566354749697 +784000 ekin = 11.6588151949699 | erot = 8.51079893968734 | epot = -74.6262496093 | etot = -54.4566354746428 +785000 ekin = 11.5160383797475 | erot = 8.81490190988977 | epot = -74.7875757641991 | etot = -54.4566354745618 +786000 ekin = 11.360467176424 | erot = 9.12050352622298 | epot = -74.9376061770542 | etot = -54.4566354744072 +787000 ekin = 11.2093970331549 | erot = 9.4137436342822 | epot = -75.0797761416126 | etot = -54.4566354741755 +788000 ekin = 11.0803298420605 | erot = 9.68171559587104 | epot = -75.2186809118141 | etot = -54.4566354738826 +789000 ekin = 10.9900153478649 | erot = 9.91340849394794 | epot = -75.3600593153399 | etot = -54.456635473527 +790000 ekin = 10.9532761013338 | erot = 10.1003645461715 | epot = -75.5102761207273 | etot = -54.456635473222 +791000 ekin = 10.9812861942189 | erot = 10.2367032936654 | epot = -75.6746249610122 | etot = -54.4566354731278 +792000 ekin = 11.0795985346102 | erot = 10.3187114954301 | epot = -75.8549455034587 | etot = -54.4566354734184 +793000 ekin = 11.2461815584149 | erot = 10.344147052189 | epot = -76.0469640849238 | etot = -54.4566354743199 +794000 ekin = 11.470010961038 | erot = 10.3116670234561 | epot = -76.2383134600531 | etot = -54.4566354755591 +795000 ekin = 11.7325834354423 | erot = 10.2211808754552 | epot = -76.4103997879038 | etot = -54.4566354770063 +796000 ekin = 12.0100258299387 | erot = 10.0748477066209 | epot = -76.5415090148157 | etot = -54.456635478256 +797000 ekin = 12.277125034995 | erot = 9.87872464390326 | epot = -76.6124851578108 | etot = -54.4566354789125 +798000 ekin = 12.5117241722609 | erot = 9.64405687336503 | epot = -76.6124165243918 | etot = -54.4566354787658 +799000 ekin = 12.6978884572209 | erot = 9.38719424495255 | epot = -76.541718180055 | etot = -54.4566354778816 +800000 ekin = 12.8269839018831 | erot = 9.12779516060063 | epot = -76.4114145390235 | etot = -54.4566354765398 +801000 ekin = 12.8968371081357 | erot = 8.8858893984407 | epot = -76.2393619816671 | etot = -54.4566354750907 +802000 ekin = 12.9098422516114 | erot = 8.67886362140375 | epot = -76.0453413468402 | etot = -54.456635473825 +803000 ekin = 12.8709437099691 | erot = 8.51925810394788 | epot = -75.8468372868319 | etot = -54.4566354729149 +804000 ekin = 12.7860755415072 | erot = 8.41392281570264 | epot = -75.6566338295845 | etot = -54.4566354723747 +805000 ekin = 12.6610782480009 | erot = 8.36419460873407 | epot = -75.4819083289808 | etot = -54.4566354722458 +806000 ekin = 12.5011884973247 | erot = 8.3656329949461 | epot = -75.3234569648034 | etot = -54.4566354725326 +807000 ekin = 12.3111195444882 | erot = 8.40891169869997 | epot = -75.1766667162117 | etot = -54.4566354730235 +808000 ekin = 12.0951213686719 | erot = 8.48285306309104 | epot = -75.034609905525 | etot = -54.456635473762 +809000 ekin = 11.8570912953369 | erot = 8.57364419054096 | epot = -74.8873709604546 | etot = -54.4566354745767 +810000 ekin = 11.6008292339629 | erot = 8.66613366755959 | epot = -74.7235983769046 | etot = -54.4566354753821 +811000 ekin = 11.3302304258252 | erot = 8.74588715342986 | epot = -74.5327530553485 | etot = -54.4566354760934 +812000 ekin = 11.049430435476 | erot = 8.80043497509599 | epot = -74.3065008871933 | etot = -54.4566354766213 +813000 ekin = 10.7661929387732 | erot = 8.820921438455 | epot = -74.0437498529207 | etot = -54.4566354756925 +814000 ekin = 10.4922967616431 | erot = 8.803923684692 | epot = -73.7528559227931 | etot = -54.456635476458 +815000 ekin = 10.1508207490653 | erot = 8.72967512610392 | epot = -73.3371313415199 | etot = -54.4566354663507 +816000 ekin = 10.0080919366075 | erot = 8.6082286816217 | epot = -73.0729560943243 | etot = -54.4566354760951 +817000 ekin = 9.9417663188555 | erot = 8.48405485447215 | epot = -72.882456631768 | etot = -54.4566354584404 +818000 ekin = 9.81594850431016 | erot = 8.35559405938805 | epot = -72.6281780195682 | etot = -54.45663545587 +819000 ekin = 9.71985113501945 | erot = 8.23701168827821 | epot = -72.4134982795899 | etot = -54.4566354562922 +820000 ekin = 9.65376512615121 | erot = 8.1501567306149 | epot = -72.260557310816 | etot = -54.4566354540499 +821000 ekin = 9.62982370507439 | erot = 8.11448531446734 | epot = -72.2009444717374 | etot = -54.4566354521956 +822000 ekin = 9.66077700455577 | erot = 8.14425821637578 | epot = -72.2616706721298 | etot = -54.4566354511983 +823000 ekin = 9.75392749287522 | erot = 8.24624180251047 | epot = -72.4568047467245 | etot = -54.4566354513388 +824000 ekin = 9.90828878172935 | erot = 8.4186513843487 | epot = -72.7835756187113 | etot = -54.4566354526332 +825000 ekin = 10.1139944762006 | erot = 8.65151311650705 | epot = -73.2221430475685 | etot = -54.4566354548608 +826000 ekin = 10.3538759474279 | erot = 8.92820306635602 | epot = -73.738714471444 | etot = -54.4566354576601 +827000 ekin = 10.606338982672 | erot = 9.22772390085596 | epot = -74.2906983441747 | etot = -54.4566354606467 +828000 ekin = 10.8484921435726 | erot = 9.52726891665539 | epot = -74.8323965237032 | etot = -54.4566354634752 +829000 ekin = 11.0588299502289 | erot = 9.80476940803695 | epot = -75.3202348241266 | etot = -54.4566354658608 +830000 ekin = 11.2192526328106 | erot = 10.0413124779635 | epot = -75.7172005783464 | etot = -54.4566354675724 +831000 ekin = 11.3164768757008 | erot = 10.2234037408202 | epot = -75.996516084949 | etot = -54.4566354684279 +832000 ekin = 11.3429029406713 | erot = 10.3449490493039 | epot = -76.1444874582939 | etot = -54.4566354683187 +833000 ekin = 11.2968956967983 | erot = 10.4085990339246 | epot = -76.1621301979783 | etot = -54.4566354672554 +834000 ekin = 11.1823662954395 | erot = 10.4259018262243 | epot = -76.0649035871392 | etot = -54.4566354654754 +835000 ekin = 11.0075932322104 | erot = 10.415064292159 | epot = -75.8792929875455 | etot = -54.4566354631761 +836000 ekin = 10.7833921149831 | erot = 10.3989545533741 | epot = -75.6389821291817 | etot = -54.4566354608245 +837000 ekin = 10.5209501551182 | erot = 10.4011161497682 | epot = -75.3787017637168 | etot = -54.4566354588304 +838000 ekin = 10.2298721897682 | erot = 10.4412405801822 | epot = -75.1277482274376 | etot = -54.4566354574871 +839000 ekin = 9.9169698633829 | erot = 10.5315530525306 | epot = -74.9051583728937 | etot = -54.4566354569802 +840000 ekin = 9.58610156141702 | erot = 10.6755294545289 | epot = -74.7182664730354 | etot = -54.4566354570895 +841000 ekin = 9.23901842927408 | erot = 10.868774358744 | epot = -74.5644282456714 | etot = -54.4566354576533 +842000 ekin = 8.87685056107778 | erot = 11.1001329244142 | epot = -74.4336189440919 | etot = -54.4566354585999 +843000 ekin = 8.50173060234696 | erot = 11.3524188663457 | epot = -74.3107849279275 | etot = -54.4566354592348 +844000 ekin = 8.11795575231061 | erot = 11.6095427521259 | epot = -74.1841339640053 | etot = -54.4566354595688 +845000 ekin = 7.73236361560105 | erot = 11.8578438185536 | epot = -74.0468428936599 | etot = -54.4566354595052 +846000 ekin = 7.35399612874066 | erot = 12.0875238819158 | epot = -73.8981554696971 | etot = -54.4566354590406 +847000 ekin = 6.99323530265824 | erot = 12.2936929401837 | epot = -73.7435637010834 | etot = -54.4566354582415 +848000 ekin = 6.66076569760595 | erot = 12.476513505272 | epot = -73.5939146600918 | etot = -54.4566354572138 +849000 ekin = 6.36668003284545 | erot = 12.6405664289168 | epot = -73.4638819178322 | etot = -54.45663545607 +850000 ekin = 6.11988143343135 | erot = 12.7936422801385 | epot = -73.3701591685048 | etot = -54.4566354549349 +851000 ekin = 5.9277602422565 | erot = 12.9452003506214 | epot = -73.3295960467989 | etot = -54.4566354539209 +852000 ekin = 5.79602796366905 | erot = 13.1047455614325 | epot = -73.3574089782281 | etot = -54.4566354531266 +853000 ekin = 5.72859704152406 | erot = 13.2803568755571 | epot = -73.4655893697262 | etot = -54.4566354526451 +854000 ekin = 5.72746205359738 | erot = 13.4775571123792 | epot = -73.6616546184891 | etot = -54.4566354525126 +855000 ekin = 5.79260154210359 | erot = 13.6986462729226 | epot = -73.9478832677686 | etot = -54.4566354527424 +856000 ekin = 5.92195007057475 | erot = 13.9425386772173 | epot = -74.3211242010997 | etot = -54.4566354533076 +857000 ekin = 6.11148060846784 | erot = 14.2050613164122 | epot = -74.7731773790288 | etot = -54.4566354541488 +858000 ekin = 6.35540247729863 | erot = 14.4795962341537 | epot = -75.2916341666453 | etot = -54.456635455193 +859000 ekin = 6.6464375003053 | erot = 14.7578922330101 | epot = -75.8609651896848 | etot = -54.4566354563695 +860000 ekin = 6.97610349830149 | erot = 15.0308449598478 | epot = -76.4635839157752 | etot = -54.4566354576259 +861000 ekin = 7.3349249363496 | erot = 15.2890679300596 | epot = -77.0806283253549 | etot = -54.4566354589457 +862000 ekin = 7.71251467470176 | erot = 15.5231591806792 | epot = -77.6923093157189 | etot = -54.4566354603379 +863000 ekin = 8.09752575484634 | erot = 15.7236923479157 | epot = -78.2778535645897 | etot = -54.4566354618277 +864000 ekin = 8.47754136486205 | erot = 15.8810831527475 | epot = -78.8152599810381 | etot = -54.4566354634286 +865000 ekin = 8.83903083982985 | erot = 15.9855505169334 | epot = -79.2812168218813 | etot = -54.456635465118 +866000 ekin = 9.16752990645287 | erot = 16.0273731150022 | epot = -79.6515384882752 | etot = -54.4566354668201 +867000 ekin = 9.44819483540946 | erot = 15.997539865398 | epot = -79.9023701692061 | etot = -54.4566354683986 +868000 ekin = 9.66683066873641 | erot = 15.8887400708614 | epot = -80.0122062092691 | etot = -54.4566354696714 +869000 ekin = 9.81140211470355 | erot = 15.6964846394016 | epot = -79.9645222245439 | etot = -54.4566354704387 +870000 ekin = 9.87390363906791 | erot = 15.4200471696184 | epot = -79.7505862792118 | etot = -54.4566354705255 +871000 ekin = 9.8523095259315 | erot = 15.0629113172219 | epot = -79.3718563129752 | etot = -54.4566354698218 +872000 ekin = 9.752187308027 | erot = 14.6325332986052 | epot = -78.841356074952 | etot = -54.4566354683198 +873000 ekin = 9.58749579142185 | erot = 14.1394452329319 | epot = -78.1835764904824 | etot = -54.4566354661287 +874000 ekin = 9.38014472395005 | erot = 13.5959424947095 | epot = -77.4327226821286 | etot = -54.4566354634691 +875000 ekin = 9.15807680471866 | erot = 13.014707802176 | epot = -76.6294200675408 | etot = -54.4566354606461 +876000 ekin = 8.95192933213213 | erot = 12.4076841945948 | epot = -75.816248984735 | etot = -54.4566354580081 +877000 ekin = 8.79071144345444 | erot = 11.7853760071662 | epot = -75.0327229065074 | etot = -54.4566354558868 +878000 ekin = 8.69731943591344 | erot = 11.1566317214223 | epot = -74.3105866118547 | etot = -54.456635454519 +879000 ekin = 8.68495451684523 | erot = 10.5288962872203 | epot = -73.6704862580452 | etot = -54.4566354539797 +880000 ekin = 8.75541640190843 | erot = 9.90888240825742 | epot = -73.1209342643213 | etot = -54.4566354541554 +881000 ekin = 8.8997445293349 | erot = 9.30353954409839 | epot = -72.6599195282146 | etot = -54.4566354547813 +882000 ekin = 9.10092859929824 | erot = 8.72108289024305 | epot = -72.2786469450737 | etot = -54.4566354555324 +883000 ekin = 9.33776725236621 | erot = 8.17174677407215 | epot = -71.9661494825623 | etot = -54.456635456124 +884000 ekin = 9.58873539183595 | erot = 7.66794414586939 | epot = -71.7133149940986 | etot = -54.4566354563932 +885000 ekin = 9.83498174992465 | erot = 7.22368667480856 | epot = -71.5153038810381 | etot = -54.4566354563048 +886000 ekin = 10.0620936934736 | erot = 6.85337791012132 | epot = -71.3721070595231 | etot = -54.4566354559282 +887000 ekin = 10.2607225025527 | erot = 6.57029245231516 | epot = -71.2876504102503 | etot = -54.4566354553824 +888000 ekin = 10.4263755446124 | erot = 6.38509300456668 | epot = -71.2681040039826 | etot = -54.4566354548035 +889000 ekin = 10.5586710814385 | erot = 6.30462943885317 | epot = -71.319935974615 | etot = -54.4566354543233 +890000 ekin = 10.6602540894462 | erot = 6.3311170754918 | epot = -71.4480066190011 | etot = -54.4566354540632 +891000 ekin = 10.7355099946819 | erot = 6.46170576302369 | epot = -71.6538512118289 | etot = -54.4566354541233 +892000 ekin = 10.7892241406154 | erot = 6.68844891426448 | epot = -71.9343085094461 | etot = -54.4566354545662 +893000 ekin = 10.8253819948177 | erot = 6.99871565289404 | epot = -72.280733103109 | etot = -54.4566354553972 +894000 ekin = 10.8463299662712 | erot = 7.37610035056202 | epot = -72.6790657733836 | etot = -54.4566354565504 +895000 ekin = 10.852475486525 | erot = 7.80183940289732 | epot = -73.1109503473091 | etot = -54.4566354578867 +896000 ekin = 10.8425858689659 | erot = 8.25664380954496 | epot = -73.5558651377289 | etot = -54.456635459218 +897000 ekin = 10.8145780999263 | erot = 8.72272211941494 | epot = -73.9939356796854 | etot = -54.4566354603442 +898000 ekin = 10.7665424605736 | erot = 9.18564804398081 | epot = -74.4088259656637 | etot = -54.4566354611092 +899000 ekin = 10.6976805034733 | erot = 9.63567769333504 | epot = -74.7899936582461 | etot = -54.4566354614378 +900000 ekin = 10.6088887087272 | erot = 10.0681851806236 | epot = -75.1337093507081 | etot = -54.4566354613573 +901000 ekin = 10.502853007353 | erot = 10.4830654351765 | epot = -75.4425539035197 | etot = -54.4566354609902 +902000 ekin = 10.3836771774535 | erot = 10.8832063665621 | epot = -75.7235190045351 | etot = -54.4566354605195 +903000 ekin = 10.2561979891383 | erot = 11.2723815658634 | epot = -75.9852150151384 | etot = -54.4566354601367 +904000 ekin = 10.1252127005282 | erot = 11.6530755864755 | epot = -76.2349237469979 | etot = -54.4566354599942 +905000 ekin = 9.99485047044705 | erot = 12.0247708238103 | epot = -76.4762567544226 | etot = -54.4566354601653 +906000 ekin = 9.86826182519167 | erot = 12.3830923597808 | epot = -76.7079896456003 | etot = -54.4566354606279 +907000 ekin = 9.74769326327752 | erot = 12.7199654418464 | epot = -76.9242941664046 | etot = -54.4566354612807 +908000 ekin = 9.63488321935044 | erot = 13.024659583975 | epot = -77.1161782653058 | etot = -54.4566354619803 +909000 ekin = 9.53160068472383 | erot = 13.2853599353513 | epot = -77.2735960826646 | etot = -54.4566354625895 +910000 ekin = 9.44009501998067 | erot = 13.4908067507586 | epot = -77.3875372337547 | etot = -54.4566354630154 +911000 ekin = 9.36326455556512 | erot = 13.6316252373525 | epot = -77.4515252561402 | etot = -54.4566354632226 +912000 ekin = 9.30446941107284 | erot = 13.7011923330111 | epot = -77.4622972073039 | etot = -54.45663546322 +913000 ekin = 9.26705259278318 | erot = 13.6961250397271 | epot = -77.419813095547 | etot = -54.4566354630367 +914000 ekin = 9.25372341949208 | erot = 13.6165806074811 | epot = -77.3269394896719 | etot = -54.4566354626987 +915000 ekin = 9.26596340708621 | erot = 13.4664769842073 | epot = -77.1890758535215 | etot = -54.4566354622281 +916000 ekin = 9.30355576102913 | erot = 13.2535559655594 | epot = -77.0137471882459 | etot = -54.4566354616573 +917000 ekin = 9.36426903858459 | erot = 12.9890809272589 | epot = -76.809985426892 | etot = -54.4566354610485 +918000 ekin = 9.44369101175022 | erot = 12.6869990269965 | epot = -76.587325499227 | etot = -54.4566354604803 +919000 ekin = 9.53522052882113 | erot = 12.3625891360067 | epot = -76.3544451248775 | etot = -54.4566354600497 +920000 ekin = 9.63025415658243 | erot = 12.0308380430302 | epot = -76.1177276594349 | etot = -54.4566354598223 +921000 ekin = 9.71861106511874 | erot = 11.7049052779173 | epot = -75.8801518028705 | etot = -54.4566354598345 +922000 ekin = 9.78920770644036 | erot = 11.3950002816103 | epot = -75.6408434481097 | etot = -54.4566354600591 +923000 ekin = 9.83093885317139 | erot = 11.1078500466024 | epot = -75.3954243602039 | etot = -54.4566354604301 +924000 ekin = 9.83367208378622 | erot = 10.8467682564577 | epot = -75.1370758010956 | etot = -54.4566354608517 +925000 ekin = 9.78923699199639 | erot = 10.6122146417245 | epot = -74.8580870949345 | etot = -54.4566354612136 +926000 ekin = 9.69228799630493 | erot = 10.4026778523962 | epot = -74.5516013101181 | etot = -54.456635461417 +927000 ekin = 9.54094420680802 | erot = 10.2157130838007 | epot = -74.2132927519865 | etot = -54.4566354613778 +928000 ekin = 9.3371459859503 | erot = 10.0489976142885 | epot = -73.8427790612753 | etot = -54.4566354610365 +929000 ekin = 9.08668869599518 | erot = 9.90129105968912 | epot = -73.4446152160518 | etot = -54.4566354603675 +930000 ekin = 8.79893949160058 | erot = 9.77317491044661 | epot = -73.0287498614319 | etot = -54.4566354593847 +931000 ekin = 8.48625276384768 | erot = 9.66741161204924 | epot = -72.6102998340512 | etot = -54.4566354581543 +932000 ekin = 8.16311074513819 | erot = 9.58874585509042 | epot = -72.2084920570281 | etot = -54.4566354567995 +933000 ekin = 7.84503269780539 | erot = 9.54303556689035 | epot = -71.8447037201951 | etot = -54.4566354554993 +934000 ekin = 7.54732721404963 | erot = 9.53576382282306 | epot = -71.5397264913334 | etot = -54.4566354544607 +935000 ekin = 7.28379852832834 | erot = 9.57018935591102 | epot = -71.3106233381242 | etot = -54.4566354538848 +936000 ekin = 7.06554340229853 | erot = 9.64555160732505 | epot = -71.167730463548 | etot = -54.4566354539244 +937000 ekin = 6.89998137838447 | erot = 9.75579580002511 | epot = -71.112412633057 | etot = -54.4566354546474 +938000 ekin = 6.79024863688773 | erot = 9.88921936738739 | epot = -71.1361034602903 | etot = -54.4566354560152 +939000 ekin = 6.73505698751703 | erot = 10.0294464266678 | epot = -71.2211388720031 | etot = -54.4566354578183 +940000 ekin = 6.72907691272921 | erot = 10.1573224430157 | epot = -71.3430348156531 | etot = -54.4566354599082 +941000 ekin = 6.7638392322072 | erot = 10.2535241006084 | epot = -71.473998794711 | etot = -54.4566354618954 +942000 ekin = 6.82912409655559 | erot = 10.3022923171274 | epot = -71.5880518771063 | etot = -54.4566354634233 +943000 ekin = 6.91476596974007 | erot = 10.2946315405203 | epot = -71.6660329744438 | etot = -54.4566354641834 +944000 ekin = 7.01269053560795 | erot = 10.2304790515295 | epot = -71.6998050511278 | etot = -54.4566354639903 +945000 ekin = 7.11873167357596 | erot = 10.1191217606592 | epot = -71.6944888971226 | etot = -54.4566354628875 +946000 ekin = 7.23341535201951 | erot = 9.97742521428816 | epot = -71.6674760275169 | etot = -54.4566354612092 +947000 ekin = 7.36083754475568 | erot = 9.82603454656194 | epot = -71.6435075508528 | etot = -54.4566354595352 +948000 ekin = 7.50549771867048 | erot = 9.68450715332286 | epot = -71.646640330475 | etot = -54.4566354584817 +949000 ekin = 7.66836590288662 | erot = 9.56693750756918 | epot = -71.6919388688627 | etot = -54.4566354584069 +950000 ekin = 7.8444636655597 | erot = 9.47955332201817 | epot = -71.7806524468177 | etot = -54.4566354592398 +951000 ekin = 8.02362258957402 | erot = 9.42089965829233 | epot = -71.9011577084041 | etot = -54.4566354605377 +952000 ekin = 8.19401979343905 | erot = 9.38404388099782 | epot = -72.0346991362141 | etot = -54.4566354617773 +953000 ekin = 8.34627037919898 | erot = 9.35945524415897 | epot = -72.1623610859837 | etot = -54.4566354626257 +954000 ekin = 8.47579105972131 | erot = 9.3373146667663 | epot = -72.2697411895169 | etot = -54.4566354630293 +955000 ekin = 8.58263553139959 | erot = 9.308823031816 | epot = -72.3480940263229 | etot = -54.4566354631073 +956000 ekin = 8.66958271584179 | erot = 9.26689225473929 | epot = -72.393110433665 | etot = -54.4566354630839 +957000 ekin = 8.73983792556415 | erot = 9.20645883858331 | epot = -72.402932227037 | etot = -54.4566354628896 +958000 ekin = 8.79532848877231 | erot = 9.12577516410996 | epot = -72.3777391154678 | etot = -54.4566354625855 +959000 ekin = 8.83590266111342 | erot = 9.02777800336421 | epot = -72.3203161266023 | etot = -54.4566354621246 +960000 ekin = 8.85930075562178 | erot = 8.92058787880297 | epot = -72.2365240958907 | etot = -54.456635461466 +961000 ekin = 8.86161651519074 | erot = 8.8176620297481 | epot = -72.1359140055372 | etot = -54.4566354605984 +962000 ekin = 8.83799666717614 | erot = 8.73718807970271 | epot = -72.0318202064324 | etot = -54.4566354595536 +963000 ekin = 8.7834038645067 | erot = 8.70071313770526 | epot = -71.9407524606206 | etot = -54.4566354584087 +964000 ekin = 8.6933315650967 | erot = 8.73109905622396 | epot = -71.8810660786001 | etot = -54.4566354572794 +965000 ekin = 8.56440365903402 | erot = 8.84996493880067 | epot = -71.8710040541396 | etot = -54.4566354563049 +966000 ekin = 8.39482523796214 | erot = 9.07485296714587 | epot = -71.9263136607553 | etot = -54.4566354556473 +967000 ekin = 8.18467818887415 | erot = 9.41644113229026 | epot = -72.0577547766049 | etot = -54.4566354554405 +968000 ekin = 7.93626974430701 | erot = 9.8761337464021 | epot = -72.2690389465259 | etot = -54.4566354558168 +969000 ekin = 7.65431026894464 | erot = 10.4442911838587 | epot = -72.5552369095504 | etot = -54.4566354567471 +970000 ekin = 7.34450165167553 | erot = 11.1010614724236 | epot = -72.9021985821619 | etot = -54.4566354580628 +971000 ekin = 7.01497831136109 | erot = 11.8180138555475 | epot = -73.2896276264753 | etot = -54.4566354595667 +972000 ekin = 6.67661988307432 | erot = 12.561002201264 | epot = -73.6942575453412 | etot = -54.4566354610029 +973000 ekin = 6.34325563533771 | erot = 13.2935365140162 | epot = -74.093427611541 | etot = -54.4566354621871 +974000 ekin = 6.03126679101612 | erot = 13.9800756161257 | epot = -74.467977870057 | etot = -54.4566354629151 +975000 ekin = 5.75832704440613 | erot = 14.5910245181588 | epot = -74.8059870256856 | etot = -54.4566354631207 +976000 ekin = 5.54248690291485 | erot = 15.1042545810727 | epot = -75.103376946877 | etot = -54.4566354628895 +977000 ekin = 5.4003503184872 | erot = 15.5056612502236 | epot = -75.3626470311159 | etot = -54.4566354624051 +978000 ekin = 5.34501003153766 | erot = 15.7884985247711 | epot = -75.5901440181963 | etot = -54.4566354618875 +979000 ekin = 5.38417633217786 | erot = 15.9518932070818 | epot = -75.7927050007967 | etot = -54.456635461537 +980000 ekin = 5.51889158471155 | erot = 15.999058478668 | epot = -75.9745855248649 | etot = -54.4566354614853 +981000 ekin = 5.74308889432032 | erot = 15.9356762595534 | epot = -76.1354006156442 | etot = -54.4566354617704 +982000 ekin = 6.04407260764492 | erot = 15.7687916692872 | epot = -76.2694997392642 | etot = -54.456635462332 +983000 ekin = 6.4038298993232 | erot = 15.5063975907864 | epot = -76.3668629531362 | etot = -54.4566354630267 +984000 ekin = 6.80095841871057 | erot = 15.1576983609449 | epot = -76.4152922433134 | etot = -54.456635463658 +985000 ekin = 7.21291844142515 | erot = 14.7338425283028 | epot = -76.4033964337531 | etot = -54.4566354640251 +986000 ekin = 7.61828265636069 | erot = 14.2487453064303 | epot = -76.3236634267622 | etot = -54.4566354639712 +987000 ekin = 7.99866441020991 | erot = 13.7195510825214 | epot = -76.17485095616 | etot = -54.4566354634287 +988000 ekin = 8.34006634563207 | erot = 13.1663738041721 | epot = -75.9630756122385 | etot = -54.4566354624343 +989000 ekin = 8.63350862200756 | erot = 12.6111857672338 | epot = -75.7013298503602 | etot = -54.4566354611189 +990000 ekin = 8.87494555503115 | erot = 12.0760163566083 | epot = -75.4075973713094 | etot = -54.45663545967 +991000 ekin = 9.06461955877742 | erot = 11.5808385824354 | epot = -75.1020935994994 | etot = -54.4566354582866 +992000 ekin = 9.20608865934225 | erot = 11.1415830196626 | epot = -74.8043071361417 | etot = -54.4566354571369 +993000 ekin = 9.3051781291951 | erot = 10.7686313368412 | epot = -74.5304449223712 | etot = -54.4566354563349 +994000 ekin = 9.36905574676181 | erot = 10.4659766382208 | epot = -74.2916678409143 | etot = -54.4566354559316 +995000 ekin = 9.4055413677824 | erot = 10.2310751484372 | epot = -74.0932519721414 | etot = -54.4566354559218 +996000 ekin = 9.42266810575618 | erot = 10.055304234773 | epot = -73.934607796785 | etot = -54.4566354562558 +997000 ekin = 9.42843932276535 | erot = 9.92490942423686 | epot = -73.8099842038573 | etot = -54.4566354568551 +998000 ekin = 9.43069348804015 | erot = 9.82234985059454 | epot = -73.7096787962489 | etot = -54.4566354576142 +999000 ekin = 9.43700002885815 | erot = 9.72798019148381 | epot = -73.6216156787693 | etot = -54.4566354584274 +1000000 ekin = 9.45454475437508 | erot = 9.62197027192603 | epot = -73.5331504854538 | etot = -54.4566354591527 + 1000000 352.42265 -75.546285 2.0131342 -64.078606 -0.0098335381 39304000 +Loop time of 9.84056 on 1 procs for 1000000 steps with 10 atoms + +Performance: 149.787 ns/day, 0.160 hours/ns, 101620.202 timesteps/s, 1.016 Matom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6388 | 7.6388 | 7.6388 | 0.0 | 77.63 +Bond | 0.4116 | 0.4116 | 0.4116 | 0.0 | 4.18 +Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 0.13 +Comm | 0.25713 | 0.25713 | 0.25713 | 0.0 | 2.61 +Output | 0.11932 | 0.11932 | 0.11932 | 0.0 | 1.21 +Modify | 1.1253 | 1.1253 | 1.1253 | 0.0 | 11.44 +Other | | 0.2758 | | | 2.80 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..d9917b5143 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8452930576479 | etot = -54.4566354061168 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414328 2.5690347 -71.23842 -0.031164648 39304000 +1000 ekin = 6.43820748574481 | erot = 17.3362209220524 | epot = -78.2310638156467 | etot = -54.4566354078494 +2000 ekin = 6.25962687713457 | erot = 17.7614973153004 | epot = -78.4777596014537 | etot = -54.4566354090187 +3000 ekin = 6.07700448778499 | erot = 18.0349390575317 | epot = -78.5685789546716 | etot = -54.4566354093549 +4000 ekin = 5.89744243690135 | erot = 18.1444655563223 | epot = -78.4985434019984 | etot = -54.4566354087747 +5000 ekin = 5.72921495795417 | erot = 18.089813534545 | epot = -78.2756638998997 | etot = -54.4566354074005 +6000 ekin = 5.58102962967702 | erot = 17.8818907378652 | epot = -77.9195557730909 | etot = -54.4566354055487 +7000 ekin = 5.46083564262917 | erot = 17.5394365844243 | epot = -77.4569076305326 | etot = -54.4566354034791 +8000 ekin = 5.37466374419897 | erot = 17.0860544650632 | epot = -76.9173536106637 | etot = -54.4566354014016 +9000 ekin = 5.32595754281565 | erot = 16.5482852541265 | epot = -76.3308781963651 | etot = -54.456635399423 +10000 ekin = 5.31554676342212 | erot = 15.9544138469034 | epot = -75.726596007792 | etot = -54.4566353974665 +11000 ekin = 5.34211698054861 | erot = 15.3332614944564 | epot = -75.1320138708453 | etot = -54.4566353958403 +12000 ekin = 5.40287038471206 | erot = 14.7110834230834 | epot = -74.5705892022623 | etot = -54.4566353944669 +13000 ekin = 5.49411526233303 | erot = 14.1110915850697 | epot = -74.061842240842 | etot = -54.4566353934393 +14000 ekin = 5.61166305682739 | erot = 13.5517399019597 | epot = -73.620038351625 | etot = -54.4566353928379 +15000 ekin = 5.75104953856992 | erot = 13.0453199784602 | epot = -73.2530049096301 | etot = -54.4566353926 +16000 ekin = 5.90767197595969 | erot = 12.5986167018217 | epot = -72.9629240705716 | etot = -54.4566353927902 +17000 ekin = 6.07693584949018 | erot = 12.2121424091129 | epot = -72.7457136520755 | etot = -54.4566353934724 +18000 ekin = 6.25447802454953 | erot = 11.8809715590397 | epot = -72.5920849774633 | etot = -54.456635393874 +19000 ekin = 6.43644156574403 | erot = 11.5970868983705 | epot = -72.4901638588708 | etot = -54.4566353947562 +20000 ekin = 6.61975078718435 | erot = 11.3493268347886 | epot = -72.4257130174612 | etot = -54.4566353954882 +21000 ekin = 6.80231654537102 | erot = 11.1279852357804 | epot = -72.3869371771082 | etot = -54.4566353959567 +22000 ekin = 6.98310666039517 | erot = 10.9264899080746 | epot = -72.3662319645786 | etot = -54.4566353961088 +23000 ekin = 7.16204136914452 | erot = 10.7423471683523 | epot = -72.3610239334526 | etot = -54.4566353959558 +24000 ekin = 7.33971202276069 | erot = 10.5772893708791 | epot = -72.3736367892021 | etot = -54.4566353955622 +25000 ekin = 7.51694389098104 | erot = 10.4366021288186 | epot = -72.4101814148953 | etot = -54.4566353950956 +26000 ekin = 7.69428547961043 | erot = 10.3277743414165 | epot = -72.4786952155958 | etot = -54.4566353945689 +27000 ekin = 7.87150355456855 | erot = 10.2597385959262 | epot = -72.5878775446629 | etot = -54.4566353941681 +28000 ekin = 8.04704621231831 | erot = 10.2410408314319 | epot = -72.7447224377784 | etot = -54.4566353940281 +29000 ekin = 8.21759311371884 | erot = 10.2782069424416 | epot = -72.9524354504283 | etot = -54.4566353942678 +30000 ekin = 8.37773815926537 | erot = 10.3742402092557 | epot = -73.2086137634978 | etot = -54.4566353949767 +31000 ekin = 8.51990636063666 | erot = 10.5273635253436 | epot = -73.5039052821701 | etot = -54.4566353961898 +32000 ekin = 8.63465075758022 | erot = 10.7302372452282 | epot = -73.8215234006611 | etot = -54.4566353978527 +33000 ekin = 8.71148242170772 | erot = 10.9699568578571 | epot = -74.138074679361 | etot = -54.4566353997962 +34000 ekin = 8.74030401673744 | erot = 11.2291118958909 | epot = -74.4260513143626 | etot = -54.4566354017342 +35000 ekin = 8.71331738120349 | erot = 11.4879439611377 | epot = -74.6578967456826 | etot = -54.4566354033414 +36000 ekin = 8.6270076806576 | erot = 11.7272655611852 | epot = -74.8109086460857 | etot = -54.4566354042429 +37000 ekin = 8.48360459165283 | erot = 11.9311379268702 | epot = -74.871377923066 | etot = -54.456635404543 +38000 ekin = 8.29146113848127 | erot = 12.0877506878437 | epot = -74.8358472300847 | etot = -54.4566354037597 +39000 ekin = 8.06413250091585 | erot = 12.193934384732 | epot = -74.7147022878405 | etot = -54.4566354021927 +40000 ekin = 7.81835387769415 | erot = 12.2536662217397 | epot = -74.5286554998775 | etot = -54.4566354004436 +41000 ekin = 7.57154460494732 | erot = 12.2737017000968 | epot = -74.3018817037919 | etot = -54.4566353987478 +42000 ekin = 7.33953370634753 | erot = 12.2616149193731 | epot = -74.0577840229946 | etot = -54.4566353972739 +43000 ekin = 7.13480148719676 | erot = 12.2251511246247 | epot = -73.8165880080337 | etot = -54.4566353962123 +44000 ekin = 6.96550034046782 | erot = 12.1705709864272 | epot = -73.5927067224907 | etot = -54.4566353955957 +45000 ekin = 6.83524619732735 | erot = 12.1023709627633 | epot = -73.3942525554547 | etot = -54.456635395364 +46000 ekin = 6.74354326448681 | erot = 12.0237258448786 | epot = -73.2239045047614 | etot = -54.456635395396 +47000 ekin = 6.68665553239108 | erot = 11.9373578617843 | epot = -73.0806487897224 | etot = -54.456635395547 +48000 ekin = 6.65871606123777 | erot = 11.8463393902399 | epot = -72.9616908473445 | etot = -54.4566353958669 +49000 ekin = 6.65288529209096 | erot = 11.753790570883 | epot = -72.8633112588596 | etot = -54.4566353958856 +50000 ekin = 6.66236602673595 | erot = 11.6656457317317 | epot = -72.7846471541945 | etot = -54.4566353957269 +51000 ekin = 6.6811133846848 | erot = 11.5899588724781 | epot = -72.7277076525686 | etot = -54.4566353954056 +52000 ekin = 6.70418283073775 | erot = 11.5360342718575 | epot = -72.6968524975888 | etot = -54.4566353949935 +53000 ekin = 6.72772596002251 | erot = 11.5133896479184 | epot = -72.6977510025402 | etot = -54.4566353945994 +54000 ekin = 6.74871529529539 | erot = 11.530730873965 | epot = -72.7360815636084 | etot = -54.456635394348 +55000 ekin = 6.76452000506643 | erot = 11.5943437358558 | epot = -72.8154991352808 | etot = -54.4566353943586 +56000 ekin = 6.77244089755618 | erot = 11.7063368897017 | epot = -72.9354131819756 | etot = -54.4566353947177 +57000 ekin = 6.76933125219097 | erot = 11.8641785052097 | epot = -73.0901451528751 | etot = -54.4566353954744 +58000 ekin = 6.75138787630819 | erot = 12.0602581117039 | epot = -73.2682813846355 | etot = -54.4566353966234 +59000 ekin = 6.71417211137197 | erot = 12.2820346405445 | epot = -73.4528421500115 | etot = -54.4566353980951 +60000 ekin = 6.65291138938061 | erot = 12.5128606065817 | epot = -73.6224073957175 | etot = -54.4566353997552 +61000 ekin = 6.56310936736069 | erot = 12.7334757971155 | epot = -73.7532205658834 | etot = -54.4566354014071 +62000 ekin = 6.44146738962339 | erot = 12.924115378406 | epot = -73.8222181708354 | etot = -54.456635402806 +63000 ekin = 6.28706349170159 | erot = 13.0670025811126 | epot = -73.8107014767365 | etot = -54.4566354039223 +64000 ekin = 6.10266894648004 | erot = 13.1477550766289 | epot = -73.707059427161 | etot = -54.4566354040521 +65000 ekin = 5.89591961177657 | erot = 13.159243189225 | epot = -73.5117982043025 | etot = -54.4566354033009 +66000 ekin = 5.67987986272372 | erot = 13.1031941166757 | epot = -73.2397093810282 | etot = -54.4566354016288 +67000 ekin = 5.47247153600082 | erot = 12.9892792342589 | epot = -72.9183861696817 | etot = -54.456635399422 +68000 ekin = 5.29472138366983 | erot = 12.8325717552517 | epot = -72.5839285358207 | etot = -54.4566353968992 +69000 ekin = 5.16838664772562 | erot = 12.6515520795182 | epot = -72.2765741217841 | etot = -54.4566353945403 +70000 ekin = 5.11229587755497 | erot = 12.4645483617666 | epot = -72.0334796321513 | etot = -54.4566353928297 +71000 ekin = 5.13861822273141 | erot = 12.286155039687 | epot = -71.8814086546595 | etot = -54.456635392241 +72000 ekin = 5.24919776269878 | erot = 12.1240996084996 | epot = -71.8299327640232 | etot = -54.4566353928249 +73000 ekin = 5.43492595011674 | erot = 11.9780482590885 | epot = -71.8696096036112 | etot = -54.4566353944059 +74000 ekin = 5.67784516722565 | erot = 11.8411405072579 | epot = -71.9756210710773 | etot = -54.4566353965938 +75000 ekin = 5.95413179780636 | erot = 11.7025554045176 | epot = -72.113322601217 | etot = -54.456635398893 +76000 ekin = 6.23821902238342 | erot = 11.550835238764 | epot = -72.2456896619923 | etot = -54.4566354008449 +77000 ekin = 6.50672473640307 | erot = 11.376950900624 | epot = -72.3403110391609 | etot = -54.4566354021339 +78000 ekin = 6.74134494190868 | erot = 11.176319005782 | epot = -72.3742993503304 | etot = -54.4566354026398 +79000 ekin = 6.93029998725172 | erot = 10.9493831098239 | epot = -72.3363184995026 | etot = -54.456635402427 +80000 ekin = 7.06837455802717 | erot = 10.7008607206271 | epot = -72.2258706803366 | etot = -54.4566354016823 +81000 ekin = 7.1559261286265 | erot = 10.4381578436606 | epot = -72.0507193729194 | etot = -54.4566354006323 +82000 ekin = 7.19737523755975 | erot = 10.169620475243 | epot = -71.8236311122788 | etot = -54.4566353994761 +83000 ekin = 7.19964138072444 | erot = 9.90319185133819 | epot = -71.5594686304058 | etot = -54.4566353983432 +84000 ekin = 7.17082378076146 | erot = 9.64576283606872 | epot = -71.2732220141215 | etot = -54.4566353972913 +85000 ekin = 7.11924100547725 | erot = 9.40319183443934 | epot = -70.9790682362418 | etot = -54.4566353963252 +86000 ekin = 7.05280646949722 | erot = 9.18075710620435 | epot = -70.69019897113 | etot = -54.4566353954284 +87000 ekin = 6.97865213852087 | erot = 8.98373783121296 | epot = -70.4190253643134 | etot = -54.4566353945796 +88000 ekin = 6.90290745250038 | erot = 8.81787505324958 | epot = -70.1774178995224 | etot = -54.4566353937725 +89000 ekin = 6.8305664368472 | erot = 8.68957621789595 | epot = -69.9767780477601 | etot = -54.4566353930169 +90000 ekin = 6.76540803039386 | erot = 8.60583660610408 | epot = -69.8278800288341 | etot = -54.4566353923362 +91000 ekin = 6.70995822419679 | erot = 8.57392290473218 | epot = -69.7405165206908 | etot = -54.4566353917618 +92000 ekin = 6.6654938760643 | erot = 8.6008929317492 | epot = -69.7230221991413 | etot = -54.4566353913278 +93000 ekin = 6.6320939224086 | erot = 8.69302362042084 | epot = -69.7817529338974 | etot = -54.456635391068 +94000 ekin = 6.60873879578613 | erot = 8.85520324232627 | epot = -69.9205774291246 | etot = -54.4566353910122 +95000 ekin = 6.59345542312922 | erot = 9.08998001250007 | epot = -70.1400708268598 | etot = -54.4566353912305 +96000 ekin = 6.5834981640273 | erot = 9.39670336713002 | epot = -70.4368369228347 | etot = -54.4566353916773 +97000 ekin = 6.57557086190908 | erot = 9.77232035429913 | epot = -70.804526608599 | etot = -54.4566353923908 +98000 ekin = 6.56607746070764 | erot = 10.2103280886849 | epot = -71.2330409427607 | etot = -54.4566353933681 +99000 ekin = 6.55139785883052 | erot = 10.7005188751583 | epot = -71.7085521285791 | etot = -54.4566353945903 +100000 ekin = 6.5281974472124 | erot = 11.2290265012449 | epot = -72.2138593444665 | etot = -54.4566353960093 +101000 ekin = 6.49377694354365 | erot = 11.7787444180737 | epot = -72.7291567591601 | etot = -54.4566353975427 +102000 ekin = 6.44645975182853 | erot = 12.3302092947493 | epot = -73.2333044456477 | etot = -54.4566353990699 +103000 ekin = 6.38599188040413 | erot = 12.8629861678438 | epot = -73.7056134486895 | etot = -54.4566354004416 +104000 ekin = 6.31389917689136 | erot = 13.3574827218768 | epot = -74.1280173002666 | etot = -54.4566354014985 +105000 ekin = 6.23372050746358 | erot = 13.796936503081 | epot = -74.487292412784 | etot = -54.4566354022394 +106000 ekin = 6.15161195850888 | erot = 14.1683082609525 | epot = -74.7765556218311 | etot = -54.4566354023697 +107000 ekin = 6.07599644252632 | erot = 14.4651582362854 | epot = -74.997790080969 | etot = -54.4566354021573 +108000 ekin = 6.01224980359702 | erot = 14.6879762973655 | epot = -75.1568615023399 | etot = -54.4566354013773 +109000 ekin = 5.96718055298296 | erot = 14.843530208706 | epot = -75.2673461618521 | etot = -54.4566354001632 +110000 ekin = 5.94906585806687 | erot = 14.943394624523 | epot = -75.3490958813013 | etot = -54.4566353987115 +111000 ekin = 5.96692254396536 | erot = 15.0017732632805 | epot = -75.4253312044823 | etot = -54.4566353972364 +112000 ekin = 6.02963894580617 | erot = 15.0332002745141 | epot = -75.5194746162447 | etot = -54.4566353959245 +113000 ekin = 6.14472749189804 | erot = 15.0506190089294 | epot = -75.6519818961805 | etot = -54.456635395353 +114000 ekin = 6.31294119125814 | erot = 15.0641400294533 | epot = -75.8337166157251 | etot = -54.4566353950137 +115000 ekin = 6.53170723497647 | erot = 15.0810976270009 | epot = -76.0694402570546 | etot = -54.4566353950772 +116000 ekin = 6.79565473868305 | erot = 15.1058873747017 | epot = -76.3581775089261 | etot = -54.4566353955414 +117000 ekin = 7.09589353296846 | erot = 15.1399747310391 | epot = -76.6925036604087 | etot = -54.4566353964011 +118000 ekin = 7.42010913176748 | erot = 15.1818878453232 | epot = -77.0586323747352 | etot = -54.4566353976445 +119000 ekin = 7.75291308545818 | erot = 15.2271156041078 | epot = -77.4366640887991 | etot = -54.4566353992331 +120000 ekin = 8.07655694001048 | erot = 15.2680755527854 | epot = -77.8012678938729 | etot = -54.456635401077 +121000 ekin = 8.3720928345245 | erot = 15.2944252034459 | epot = -78.1231534409883 | etot = -54.4566354030179 +122000 ekin = 8.62097203571297 | erot = 15.2939565964165 | epot = -78.3715640369595 | etot = -54.4566354048301 +123000 ekin = 8.80691805373792 | erot = 15.2541302313797 | epot = -78.5176836913799 | etot = -54.4566354062623 +124000 ekin = 8.91774775140796 | erot = 15.1640393169118 | epot = -78.5384224754126 | etot = -54.4566354070929 +125000 ekin = 8.94673865107553 | erot = 15.0163758445778 | epot = -78.4197499028398 | etot = -54.4566354071866 +126000 ekin = 8.89353504113502 | erot = 14.8103810343866 | epot = -78.1605514820973 | etot = -54.4566354065757 +127000 ekin = 8.76295715660881 | erot = 14.5505246086881 | epot = -77.7701171706755 | etot = -54.4566354053786 +128000 ekin = 8.56412338279188 | erot = 14.2447148868095 | epot = -77.2654736732318 | etot = -54.4566354036303 +129000 ekin = 8.30999977775227 | erot = 13.9056008475451 | epot = -76.6722360268316 | etot = -54.4566354015342 +130000 ekin = 8.01598983357864 | erot = 13.5489784634651 | epot = -76.0216036963415 | etot = -54.4566353992978 +131000 ekin = 7.69860752663272 | erot = 13.1919736282187 | epot = -75.3472165519605 | etot = -54.4566353971091 +132000 ekin = 7.37433696937962 | erot = 12.851299020498 | epot = -74.6822713849979 | etot = -54.4566353951203 +133000 ekin = 7.05872362614942 | erot = 12.5417941515438 | epot = -74.0571531711352 | etot = -54.4566353934419 +134000 ekin = 6.76570888199004 | erot = 12.2753542959287 | epot = -73.4976985700589 | etot = -54.4566353921402 +135000 ekin = 6.50719363731323 | erot = 12.0602549647537 | epot = -73.0240839933238 | etot = -54.4566353912568 +136000 ekin = 6.29279008475048 | erot = 11.9007669358439 | epot = -72.6501924113933 | etot = -54.456635390799 +137000 ekin = 6.12970978276592 | erot = 11.7970576302993 | epot = -72.3834028038277 | etot = -54.4566353907625 +138000 ekin = 6.02274351233308 | erot = 11.7455123962492 | epot = -72.2248912997151 | etot = -54.4566353911327 +139000 ekin = 5.97430404723539 | erot = 11.7390412107208 | epot = -72.169980649849 | etot = -54.4566353918928 +140000 ekin = 5.98449840319435 | erot = 11.766192115145 | epot = -72.2073259113389 | etot = -54.4566353929996 +141000 ekin = 6.05122402382894 | erot = 11.8123445028313 | epot = -72.3202039210585 | etot = -54.4566353943982 +142000 ekin = 6.17031735772885 | erot = 11.8604415111205 | epot = -72.4873942648603 | etot = -54.456635396011 +143000 ekin = 6.33577810129594 | erot = 11.8919671618443 | epot = -72.6843806606496 | etot = -54.4566353975093 +144000 ekin = 6.54009118321911 | erot = 11.8891339130619 | epot = -72.8858604955051 | etot = -54.4566353992241 +145000 ekin = 6.77465866642021 | erot = 11.8352952468168 | epot = -73.0665893139978 | etot = -54.4566354007608 +146000 ekin = 7.03032727827779 | erot = 11.7160091899335 | epot = -73.2029718703312 | etot = -54.4566354021199 +147000 ekin = 7.29660189209746 | erot = 11.5221059419082 | epot = -73.2753432368922 | etot = -54.4566354028866 +148000 ekin = 7.56407690493411 | erot = 11.2503448019254 | epot = -73.271057109966 | etot = -54.4566354031065 +149000 ekin = 7.82544292003312 | erot = 10.9039979828626 | epot = -73.1860763056627 | etot = -54.456635402767 +150000 ekin = 8.07517324147515 | erot = 10.4929858681088 | epot = -73.0247945114901 | etot = -54.4566354019061 +151000 ekin = 8.30975251519315 | erot = 10.0330103746804 | epot = -72.7993982905134 | etot = -54.4566354006398 +152000 ekin = 8.52766332329339 | erot = 9.54393934172104 | epot = -72.5282380641334 | etot = -54.456635399119 +153000 ekin = 8.72913641124975 | erot = 9.04783809539102 | epot = -72.2336099041502 | etot = -54.4566353975094 +154000 ekin = 8.91570927169019 | erot = 8.56693447900203 | epot = -71.9392791466633 | etot = -54.4566353959711 +155000 ekin = 9.08966068414541 | erot = 8.1217860763806 | epot = -71.668082155165 | etot = -54.456635394639 +156000 ekin = 9.25339893961263 | erot = 7.72982624258207 | epot = -71.4398605758096 | etot = -54.4566353936149 +157000 ekin = 9.40888952795367 | erot = 7.4043648312674 | epot = -71.2698897521792 | etot = -54.4566353929582 +158000 ekin = 9.55717923885758 | erot = 7.15403664791629 | epot = -71.1678512794919 | etot = -54.456635392718 +159000 ekin = 9.69792111012121 | erot = 6.98265633604506 | epot = -71.1372128390497 | etot = -54.4566353928835 +160000 ekin = 9.82919776336712 | erot = 6.88943769583961 | epot = -71.1752708526339 | etot = -54.4566353934271 +161000 ekin = 9.94745815557405 | erot = 6.86952397448919 | epot = -71.273617524353 | etot = -54.4566353942898 +162000 ekin = 10.0476105552149 | erot = 6.91481023380469 | epot = -71.419056184406 | etot = -54.4566353953863 +163000 ekin = 10.1232836123725 | erot = 7.01503930069418 | epot = -71.5949583096716 | etot = -54.4566353966049 +164000 ekin = 10.1672576282714 | erot = 7.15913239145027 | epot = -71.7830254175348 | etot = -54.4566353978131 +165000 ekin = 10.1720616886925 | erot = 7.33667115267616 | epot = -71.9653682402332 | etot = -54.4566353988645 +166000 ekin = 10.1307181898823 | erot = 7.53939136045619 | epot = -72.1267449499579 | etot = -54.4566353996194 +167000 ekin = 10.037590674084 | erot = 7.76248640952783 | epot = -72.2567124835707 | etot = -54.4566353999589 +168000 ekin = 9.88925393886035 | erot = 8.00550722627906 | epot = -72.3513965649497 | etot = -54.4566353998102 +169000 ekin = 9.68526445660093 | erot = 8.27264999921073 | epot = -72.4145498549769 | etot = -54.4566353991653 +170000 ekin = 9.42867794112066 | erot = 8.57229328100171 | epot = -72.457606620215 | etot = -54.4566353980927 +171000 ekin = 9.1261691081717 | erot = 8.91577619747958 | epot = -72.4985807023853 | etot = -54.456635396734 +172000 ekin = 8.78767440912551 | erot = 9.3155762089852 | epot = -72.5598860133929 | etot = -54.4566353952822 +173000 ekin = 8.43089026296227 | erot = 9.784044663189 | epot = -72.6715703175853 | etot = -54.456635391434 +174000 ekin = 8.08808636306041 | erot = 10.3303519242776 | epot = -72.8750736787362 | etot = -54.4566353913982 +175000 ekin = 7.76683289792949 | erot = 10.9528766887188 | epot = -73.176344978273 | etot = -54.4566353916247 +176000 ekin = 7.47165533674071 | erot = 11.6455953906595 | epot = -73.5738861195204 | etot = -54.4566353921202 +177000 ekin = 7.20644207982307 | erot = 12.3989755240444 | epot = -74.0620529967119 | etot = -54.4566353928445 +178000 ekin = 6.97426478507405 | erot = 13.2002588275732 | epot = -74.6311590065916 | etot = -54.4566353939443 +179000 ekin = 6.77739061781677 | erot = 14.034248956951 | epot = -75.2682749696775 | etot = -54.4566353949098 +180000 ekin = 6.61743414637963 | erot = 14.8862774181183 | epot = -75.9603469603592 | etot = -54.4566353958613 +181000 ekin = 6.49561144162575 | erot = 15.7407037445534 | epot = -76.6929505832078 | etot = -54.4566353970286 +182000 ekin = 6.41305807096253 | erot = 16.5823414720865 | epot = -77.452034940881 | etot = -54.456635397832 +183000 ekin = 6.37104675400798 | erot = 17.3988622631897 | epot = -78.2265444156999 | etot = -54.4566353985022 +184000 ekin = 6.37106698283396 | erot = 18.1794275278836 | epot = -79.0071299097841 | etot = -54.4566353990665 +185000 ekin = 6.41462378113729 | erot = 18.9143606927311 | epot = -79.7856198734746 | etot = -54.4566353996061 +186000 ekin = 6.50261133383612 | erot = 19.5944597960639 | epot = -80.553706530162 | etot = -54.456635400262 +187000 ekin = 6.63422049770768 | erot = 20.2099561332651 | epot = -81.3008120321887 | etot = -54.456635401216 +188000 ekin = 6.80553106495658 | erot = 20.7492823612688 | epot = -82.011448828868 | etot = -54.4566354026426 +189000 ekin = 7.00817768192241 | erot = 21.1980708186833 | epot = -82.6628839052214 | etot = -54.4566354046157 +190000 ekin = 7.22864796075561 | erot = 21.5390297894763 | epot = -83.2243131572599 | etot = -54.456635407028 +191000 ekin = 7.4476762261859 | erot = 21.7493732842279 | epot = -83.6536849211055 | etot = -54.4566354106917 +192000 ekin = 7.64121438364872 | erot = 21.8048177890289 | epot = -83.9026675850806 | etot = -54.456635412403 +193000 ekin = 7.78824892260277 | erot = 21.6992058928584 | epot = -83.9440902285507 | etot = -54.4566354130896 +194000 ekin = 7.87254337485953 | erot = 21.437602193847 | epot = -83.7667809811829 | etot = -54.4566354124764 +195000 ekin = 7.88497345911802 | erot = 21.0375935324412 | epot = -83.3792024018214 | etot = -54.4566354102622 +196000 ekin = 7.82453658224934 | erot = 20.5298119321333 | epot = -82.8109839217721 | etot = -54.4566354073895 +197000 ekin = 7.69767210841737 | erot = 19.950811734812 | epot = -82.1051192473219 | etot = -54.4566354040925 +198000 ekin = 7.51634139121972 | erot = 19.3371432855416 | epot = -81.3101200775087 | etot = -54.4566354007473 +199000 ekin = 7.29564803023246 | erot = 18.7233240020315 | epot = -80.4756074302738 | etot = -54.4566353980098 +200000 ekin = 7.05166010690275 | erot = 18.1350524779769 | epot = -79.6433479808032 | etot = -54.4566353959236 +201000 ekin = 6.79981173468412 | erot = 17.5880304600566 | epot = -78.8444775892884 | etot = -54.4566353945477 +202000 ekin = 6.55389933641319 | erot = 17.0888778993463 | epot = -78.0994126296062 | etot = -54.4566353938467 +203000 ekin = 6.32553919621424 | erot = 16.6360378263841 | epot = -77.4182124163399 | etot = -54.4566353937415 +204000 ekin = 6.12389632660782 | erot = 16.2211717958518 | epot = -76.8017035165952 | etot = -54.4566353941356 +205000 ekin = 5.95555200640684 | erot = 15.8307416505757 | epot = -76.2429290519083 | etot = -54.4566353949257 +206000 ekin = 5.82446904491528 | erot = 15.4476864597769 | epot = -75.728790900684 | etot = -54.4566353959918 +207000 ekin = 5.73208912867381 | erot = 15.0532400346077 | epot = -75.2419645604683 | etot = -54.4566353971868 +208000 ekin = 5.67762302906544 | erot = 14.6289641823349 | epot = -74.7632226097329 | etot = -54.4566353983326 +209000 ekin = 5.65855387682248 | erot = 14.1589879691241 | epot = -74.2741772451826 | etot = -54.456635399236 +210000 ekin = 5.67127672991778 | erot = 13.6322671582832 | epot = -73.760179287929 | etot = -54.456635399728 +211000 ekin = 5.71170069345543 | erot = 13.0444908839498 | epot = -73.2128269771126 | etot = -54.4566353997073 +212000 ekin = 5.77562712093054 | erot = 12.3991887587355 | epot = -72.6314512788375 | etot = -54.4566353991715 +213000 ekin = 5.85883014811436 | erot = 11.7077170437825 | epot = -72.0231825901079 | etot = -54.4566353982111 +214000 ekin = 5.95693715945814 | erot = 10.9880856586548 | epot = -71.4016582150883 | etot = -54.4566353969753 +215000 ekin = 6.06530009270476 | erot = 10.2628764798238 | epot = -70.7848119681625 | etot = -54.456635395634 +216000 ekin = 6.17899119914079 | erot = 9.5566641239572 | epot = -70.1922907174491 | etot = -54.4566353943512 +217000 ekin = 6.29291855291775 | erot = 8.89336715125394 | epot = -69.6429210974408 | etot = -54.4566353932691 +218000 ekin = 6.40196857726172 | erot = 8.2938959967619 | epot = -69.1524999665194 | etot = -54.4566353924958 +219000 ekin = 6.501101734084 | erot = 7.77437623954234 | epot = -68.73211336572 | etot = -54.4566353920937 +220000 ekin = 6.58540342133204 | erot = 7.34511996776021 | epot = -68.3871587811666 | etot = -54.4566353920744 +221000 ekin = 6.65014690325988 | erot = 7.01039395844519 | epot = -68.1171762541006 | etot = -54.4566353923955 +222000 ekin = 6.69092576193491 | erot = 6.76891043700687 | epot = -67.9164715919178 | etot = -54.456635392976 +223000 ekin = 6.70387621885061 | erot = 6.61487073126159 | epot = -67.7753823438195 | etot = -54.4566353937073 +224000 ekin = 6.6859658221951 | erot = 6.53933741261943 | epot = -67.6819386292903 | etot = -54.4566353944758 +225000 ekin = 6.63529509868586 | erot = 6.53169516027613 | epot = -67.6236256540918 | etot = -54.4566353951298 +226000 ekin = 6.55134622983753 | erot = 6.58124861354915 | epot = -67.5892302390907 | etot = -54.456635395704 +227000 ekin = 6.4351258237356 | erot = 6.67786339098986 | epot = -67.5696246108199 | etot = -54.4566353960945 +228000 ekin = 6.2891982597207 | erot = 6.81242105498861 | epot = -67.5582547110039 | etot = -54.4566353962946 +229000 ekin = 6.11758034387043 | erot = 6.9773732234486 | epot = -67.551588963642 | etot = -54.4566353963229 +230000 ekin = 5.92553219663407 | erot = 7.16667727721339 | epot = -67.5488448700583 | etot = -54.4566353962108 +231000 ekin = 5.71928874368935 | erot = 7.37558258297045 | epot = -67.5515067226471 | etot = -54.4566353959873 +232000 ekin = 5.50576904745257 | erot = 7.60029005185209 | epot = -67.5626944950116 | etot = -54.4566353957069 +233000 ekin = 5.29228522017016 | erot = 7.83763848257012 | epot = -67.5865590981282 | etot = -54.456635395388 +234000 ekin = 5.08626778915252 | erot = 8.08497235755395 | epot = -67.6278755417667 | etot = -54.4566353950602 +235000 ekin = 4.89496149390852 | erot = 8.33993380345567 | epot = -67.6915306921206 | etot = -54.4566353947564 +236000 ekin = 4.72510766288859 | erot = 8.60023942151853 | epot = -67.7819824789156 | etot = -54.4566353945085 +237000 ekin = 4.58266891059355 | erot = 8.86352045028253 | epot = -67.9028247552247 | etot = -54.4566353943486 +238000 ekin = 4.4725435285652 | erot = 9.12714914792106 | epot = -68.0563280707871 | etot = -54.4566353943009 +239000 ekin = 4.39832589608195 | erot = 9.38815494537151 | epot = -68.2431162358287 | etot = -54.4566353943752 +240000 ekin = 4.36214482372901 | erot = 9.64329675760364 | epot = -68.4620769758926 | etot = -54.45663539456 +241000 ekin = 4.36460414736138 | erot = 9.88932905774764 | epot = -68.7105685999319 | etot = -54.4566353948228 +242000 ekin = 4.40483557566148 | erot = 10.1234012790534 | epot = -68.9848722498409 | etot = -54.456635395126 +243000 ekin = 4.4806558711343 | erot = 10.3436288280303 | epot = -69.2809200945631 | etot = -54.4566353953985 +244000 ekin = 4.58880538052901 | erot = 10.5497091929712 | epot = -69.5951499691031 | etot = -54.456635395603 +245000 ekin = 4.72523059106174 | erot = 10.7433050692489 | epot = -69.9251710560126 | etot = -54.4566353957019 +246000 ekin = 4.88536596035982 | erot = 10.9281953102969 | epot = -70.2701966663511 | etot = -54.4566353956944 +247000 ekin = 5.06437032892696 | erot = 11.1100753168562 | epot = -70.631081041388 | etot = -54.4566353956048 +248000 ekin = 5.25728039314947 | erot = 11.295977903806 | epot = -71.0098936924454 | etot = -54.45663539549 +249000 ekin = 5.4590578306862 | erot = 11.493349888506 | epot = -71.4090431146249 | etot = -54.4566353954327 +250000 ekin = 5.66452726893982 | erot = 11.7088807610528 | epot = -71.8300434255207 | etot = -54.4566353955281 +251000 ekin = 5.86822964772049 | erot = 11.9472357725923 | epot = -72.2721008161799 | etot = -54.4566353958671 +252000 ekin = 6.06424926084244 | erot = 12.2098996244403 | epot = -72.7307842817972 | etot = -54.4566353965145 +253000 ekin = 6.24611969949034 | erot = 12.4943889560497 | epot = -73.1971440530269 | etot = -54.4566353974869 +254000 ekin = 6.40686577704143 | erot = 12.7940520504554 | epot = -73.6575532262011 | etot = -54.4566353987043 +255000 ekin = 6.53934545678203 | erot = 13.0988013252464 | epot = -74.094782182033 | etot = -54.4566354000046 +256000 ekin = 6.63702718994409 | erot = 13.3967890648217 | epot = -74.4904516559556 | etot = -54.4566354011898 +257000 ekin = 6.69481406277285 | erot = 13.6763952361342 | epot = -74.8278447009679 | etot = -54.4566354020609 +258000 ekin = 6.70987363015829 | erot = 13.9283274305686 | epot = -75.0948364631864 | etot = -54.4566354024595 +259000 ekin = 6.68224111902752 | erot = 14.1473011903223 | epot = -75.2861777116964 | etot = -54.4566354023465 +260000 ekin = 6.6149121085367 | erot = 14.332625913678 | epot = -75.4041734240278 | etot = -54.4566354018132 +261000 ekin = 6.51341628163392 | erot = 14.487436852557 | epot = -75.4574885351744 | etot = -54.4566354009835 +262000 ekin = 6.38501100285228 | erot = 14.6175606151421 | epot = -75.4592070180357 | etot = -54.4566354000413 +263000 ekin = 6.23771961613781 | erot = 14.7299444235393 | epot = -75.4242994388476 | etot = -54.4566353991704 +264000 ekin = 6.07941608333323 | erot = 14.8311371615553 | epot = -75.3671886433762 | etot = -54.4566353984877 +265000 ekin = 5.91710326790354 | erot = 14.9261997269373 | epot = -75.2999383929177 | etot = -54.4566353980769 +266000 ekin = 5.75646622878376 | erot = 15.0179796909013 | epot = -75.2310813176621 | etot = -54.456635397977 +267000 ekin = 5.60176709254105 | erot = 15.1066567649974 | epot = -75.1650592557177 | etot = -54.4566353981793 +268000 ekin = 5.45614222906157 | erot = 15.1896161580118 | epot = -75.1023937856842 | etot = -54.4566353986109 +269000 ekin = 5.32233940193233 | erot = 15.2616013239948 | epot = -75.0405761254044 | etot = -54.4566353994772 +270000 ekin = 5.20386526321353 | erot = 15.3134126784878 | epot = -74.9739133416008 | etot = -54.4566353998994 +271000 ekin = 5.10636511575788 | erot = 15.3371670926565 | epot = -74.9001676083405 | etot = -54.4566353999261 +272000 ekin = 5.0388326775387 | erot = 15.3275595144047 | epot = -74.8230275914564 | etot = -54.456635399513 +273000 ekin = 5.0140854035876 | erot = 15.2821242951824 | epot = -74.7528450973405 | etot = -54.4566353985705 +274000 ekin = 5.04781979148567 | erot = 15.2024861316973 | epot = -74.706941320485 | etot = -54.4566353973021 +275000 ekin = 5.15587366097644 | erot = 15.0944379866226 | epot = -74.7069470435752 | etot = -54.4566353959761 +276000 ekin = 5.35005421474597 | erot = 14.9659067954337 | epot = -74.7725964054856 | etot = -54.4566353953059 +277000 ekin = 5.63375697520818 | erot = 14.8238362815561 | epot = -74.9142286522922 | etot = -54.4566353955279 +278000 ekin = 5.99906841358956 | erot = 14.6726954109915 | epot = -75.1283992213069 | etot = -54.4566353967258 +279000 ekin = 6.42677541448279 | erot = 14.5136733620326 | epot = -75.3970841751134 | etot = -54.456635398598 +280000 ekin = 6.88949881397129 | erot = 14.345769085061 | epot = -75.6919032996845 | etot = -54.4566354006523 +281000 ekin = 7.35667779023604 | erot = 14.1678579049855 | epot = -75.9811710982522 | etot = -54.4566354030307 +282000 ekin = 7.7988383699336 | erot = 13.978315493388 | epot = -76.2337892675015 | etot = -54.4566354041799 +283000 ekin = 8.19321965983599 | erot = 13.7803017892219 | epot = -76.4301568534981 | etot = -54.4566354044402 +284000 ekin = 8.52580258151957 | erot = 13.5821927274793 | epot = -76.5646307128652 | etot = -54.4566354038664 +285000 ekin = 8.79108509960268 | erot = 13.3960919484868 | epot = -76.6438124507651 | etot = -54.4566354026756 +286000 ekin = 8.99063008546389 | erot = 13.2361528285341 | epot = -76.6834183151734 | etot = -54.4566354011754 +287000 ekin = 9.13077921529927 | erot = 13.1164348721742 | epot = -76.7038494871529 | etot = -54.4566353996795 +288000 ekin = 9.22018153921315 | erot = 13.0487287839825 | epot = -76.7255457216534 | etot = -54.4566353984578 +289000 ekin = 9.26763004982475 | erot = 13.0407273170656 | epot = -76.7649927645839 | etot = -54.4566353976935 +290000 ekin = 9.28050533355268 | erot = 13.0948336925554 | epot = -76.831974423572 | etot = -54.4566353974639 +291000 ekin = 9.26393617617883 | erot = 13.2077741770254 | epot = -76.9283457509546 | etot = -54.4566353977503 +292000 ekin = 9.2206269689545 | erot = 13.3710137562633 | epot = -77.0482761236731 | etot = -54.4566353984553 +293000 ekin = 9.15118773751851 | erot = 13.5717951426576 | epot = -77.1796182796211 | etot = -54.456635399445 +294000 ekin = 9.05474970264902 | erot = 13.7942987417148 | epot = -77.3056838449873 | etot = -54.4566354006235 +295000 ekin = 8.9296668264409 | erot = 14.0208093015791 | epot = -77.4071115298294 | etot = -54.4566354018094 +296000 ekin = 8.77417741279813 | erot = 14.2335710238213 | epot = -77.4643838395581 | etot = -54.4566354029387 +297000 ekin = 8.58698226598745 | erot = 14.4154370340251 | epot = -77.4590547039454 | etot = -54.4566354039329 +298000 ekin = 8.36775865344672 | erot = 14.55062084961 | epot = -77.37501490777 | etot = -54.4566354047133 +299000 ekin = 8.11762616774734 | erot = 14.6254987182077 | epot = -77.199760291155 | etot = -54.4566354051999 +300000 ekin = 7.83954023620377 | erot = 14.6294629242875 | epot = -76.9256385658109 | etot = -54.4566354053197 +301000 ekin = 7.53854212204226 | erot = 14.5557510868017 | epot = -76.550928613871 | etot = -54.456635405027 +302000 ekin = 7.22177736042507 | erot = 14.4020878566535 | epot = -76.0805006213951 | etot = -54.4566354043166 +303000 ekin = 6.89822321248575 | erot = 14.1709638782381 | epot = -75.52582249396 | etot = -54.4566354032361 +304000 ekin = 6.5781308385865 | erot = 13.8694446267246 | epot = -74.9042108671869 | etot = -54.4566354018759 +305000 ekin = 6.27226349854811 | erot = 13.5085175341625 | epot = -74.2374164330635 | etot = -54.4566354003529 +306000 ekin = 5.99106804508657 | erot = 13.1021011111668 | epot = -73.5498045550402 | etot = -54.4566353987867 +307000 ekin = 5.74393176217499 | erot = 12.6659083209208 | epot = -72.8664754803767 | etot = -54.4566353972809 +308000 ekin = 5.53864569893549 | erot = 12.2163535665898 | epot = -72.2116346614312 | etot = -54.4566353959058 +309000 ekin = 5.38113513069954 | erot = 11.7694200620394 | epot = -71.6071905875296 | etot = -54.4566353947906 +310000 ekin = 5.27545873877812 | erot = 11.3397497111531 | epot = -71.071843843725 | etot = -54.4566353937938 +311000 ekin = 5.22395041073517 | erot = 10.9408344797234 | epot = -70.62142028347 | etot = -54.4566353930114 +312000 ekin = 5.22743903848079 | erot = 10.5841016940056 | epot = -70.2681761249511 | etot = -54.4566353924647 +313000 ekin = 5.28546710256986 | erot = 10.2783241765405 | epot = -70.0204266712983 | etot = -54.456635392188 +314000 ekin = 5.39643142780591 | erot = 10.0290048888967 | epot = -69.8820717089291 | etot = -54.4566353922265 +315000 ekin = 5.55762409515217 | erot = 9.83776650485558 | epot = -69.8520259926288 | etot = -54.4566353926211 +316000 ekin = 5.7651953236205 | erot = 9.70186120841432 | epot = -69.9236919254333 | etot = -54.4566353933985 +317000 ekin = 6.01409543293256 | erot = 9.61396213872118 | epot = -70.0846929662035 | etot = -54.4566353945497 +318000 ekin = 6.29807297065279 | erot = 9.56241760985219 | epot = -70.3171259765194 | etot = -54.4566353960145 +319000 ekin = 6.60980622313929 | erot = 9.53213013022109 | epot = -70.5985717510326 | etot = -54.4566353976722 +320000 ekin = 6.94122281959915 | erot = 9.50614507367891 | epot = -70.9040032926207 | etot = -54.4566353993426 +321000 ekin = 7.28401648903199 | erot = 9.46788297195665 | epot = -71.2085348617973 | etot = -54.4566354008087 +322000 ekin = 7.63030660902592 | erot = 9.40373715746107 | epot = -71.4906791683431 | etot = -54.4566354018561 +323000 ekin = 7.97332122461047 | erot = 9.30554772849627 | epot = -71.7355043554335 | etot = -54.4566354023268 +324000 ekin = 8.30794457963584 | erot = 9.17235846963436 | epot = -71.936938451434 | etot = -54.4566354021638 +325000 ekin = 8.63098140949411 | erot = 9.01095664414776 | epot = -72.09857345507 | etot = -54.4566354014281 +326000 ekin = 8.94105719146425 | erot = 8.83498929957085 | epot = -72.2326818913245 | etot = -54.4566354002894 +327000 ekin = 9.23817100548276 | erot = 8.66283136635856 | epot = -72.357637770827 | etot = -54.4566353989857 +328000 ekin = 9.52300348811115 | erot = 8.51468348398446 | epot = -72.4943223698665 | etot = -54.4566353977709 +329000 ekin = 9.79612481313189 | erot = 8.40948710595479 | epot = -72.6622473159623 | etot = -54.4566353968756 +330000 ekin = 10.0572432527148 | erot = 8.3621635183362 | epot = -72.876042167527 | etot = -54.456635396476 +331000 ekin = 10.3046041371606 | erot = 8.38150606119792 | epot = -73.1427455950411 | etot = -54.4566353966826 +332000 ekin = 10.5346182384475 | erot = 8.46889046679882 | epot = -73.4601441027738 | etot = -54.4566353975274 +333000 ekin = 10.7417838215547 | erot = 8.6178796365307 | epot = -73.8162988570423 | etot = -54.456635398957 +334000 ekin = 10.9189661695274 | erot = 8.81478419867182 | epot = -74.1903857690225 | etot = -54.4566354008232 +335000 ekin = 11.0580923139719 | erot = 9.04024450356191 | epot = -74.5549722204147 | etot = -54.4566354028809 +336000 ekin = 11.1512758054888 | erot = 9.27184425622038 | epot = -74.8797554665068 | etot = -54.4566354047977 +337000 ekin = 11.1922834106664 | erot = 9.4875878809539 | epot = -75.1365066978262 | etot = -54.4566354062058 +338000 ekin = 11.1781049966213 | erot = 9.66977867523749 | epot = -75.3045190786353 | etot = -54.4566354067765 +339000 ekin = 11.1102530741368 | erot = 9.80853289682485 | epot = -75.3754213772729 | etot = -54.4566354063113 +340000 ekin = 10.9953916139881 | erot = 9.90404205087346 | epot = -75.3560690696715 | etot = -54.4566354048099 +341000 ekin = 10.8450335653229 | erot = 9.96690251907219 | epot = -75.2685714868729 | etot = -54.4566354024778 +342000 ekin = 10.6743190321432 | erot = 10.0163513348956 | epot = -75.1473057667146 | etot = -54.4566353996758 +343000 ekin = 10.5001667181566 | erot = 10.0768603504166 | epot = -75.0336624653962 | etot = -54.456635396823 +344000 ekin = 10.3392423699684 | erot = 10.1739542078124 | epot = -74.9698319720935 | etot = -54.4566353943128 +345000 ekin = 10.2061520845131 | erot = 10.3301605012967 | epot = -74.9929479782567 | etot = -54.4566353924469 +346000 ekin = 10.112097481436 | erot = 10.5617272299143 | epot = -75.1304601027748 | etot = -54.4566353914245 +347000 ekin = 10.0640336630371 | erot = 10.8763584969724 | epot = -75.3970275513622 | etot = -54.4566353913527 +348000 ekin = 10.0642411405202 | erot = 11.2719278614765 | epot = -75.7928043942647 | etot = -54.456635392268 +349000 ekin = 10.1101933212711 | erot = 11.7360295300931 | epot = -76.3028582455133 | etot = -54.4566353941491 +350000 ekin = 10.1946552474078 | erot = 12.2463088365544 | epot = -76.8975994808607 | etot = -54.4566353968986 +351000 ekin = 10.3060455438612 | erot = 12.7716910290036 | epot = -77.5343719731905 | etot = -54.4566354003258 +352000 ekin = 10.4291816280477 | erot = 13.2747779707961 | epot = -78.160595002948 | etot = -54.4566354041043 +353000 ekin = 10.5465535663563 | erot = 13.7156648337593 | epot = -78.718853807883 | etot = -54.4566354077673 +354000 ekin = 10.6401856668622 | erot = 14.0571283974538 | epot = -79.1539494750778 | etot = -54.4566354107618 +355000 ekin = 10.6939351373338 | erot = 14.270558563148 | epot = -79.4211291130393 | etot = -54.4566354125575 +356000 ekin = 10.6958108467991 | erot = 14.341360446691 | epot = -79.4938067062953 | etot = -54.4566354128053 +357000 ekin = 10.6397218282593 | erot = 14.272243304566 | epot = -79.368600544282 | etot = -54.4566354114567 +358000 ekin = 10.5263737986286 | erot = 14.0832351439846 | epot = -79.0662443502896 | etot = -54.4566354076763 +359000 ekin = 10.3671285162307 | erot = 13.8092183812934 | epot = -78.6329823019441 | etot = -54.45663540442 +360000 ekin = 10.1731657793225 | erot = 13.4915210097263 | epot = -78.1213221900204 | etot = -54.4566354009716 +361000 ekin = 9.95567993139114 | erot = 13.1714056563755 | epot = -77.5837209856629 | etot = -54.4566353978963 +362000 ekin = 9.72639985071578 | erot = 12.8842804433156 | epot = -77.0673156896208 | etot = -54.4566353955895 +363000 ekin = 9.49607796369864 | erot = 12.6551764253562 | epot = -76.6078897832988 | etot = -54.456635394244 +364000 ekin = 9.2736082263338 | erot = 12.4965538445883 | epot = -76.2267974647922 | etot = -54.4566353938701 +365000 ekin = 9.06568784346758 | erot = 12.4083291366491 | epot = -75.9306523744547 | etot = -54.456635394338 +366000 ekin = 8.87683460603723 | erot = 12.379697418538 | epot = -75.7131674200002 | etot = -54.456635395425 +367000 ekin = 8.70961671148385 | erot = 12.392180649522 | epot = -75.5584327578792 | etot = -54.4566353968734 +368000 ekin = 8.56493490850803 | erot = 12.4232160321931 | epot = -75.4447863391433 | etot = -54.4566353984421 +369000 ekin = 8.44226817634411 | erot = 12.4495921416395 | epot = -75.3484957179267 | etot = -54.456635399943 +370000 ekin = 8.33986053924071 | erot = 12.4501922874661 | epot = -75.2466882279597 | etot = -54.4566354012529 +371000 ekin = 8.25489807014507 | erot = 12.4078154254107 | epot = -75.1193488978471 | etot = -54.4566354022914 +372000 ekin = 8.18376802476647 | erot = 12.3101908679608 | epot = -74.9505942957248 | etot = -54.4566354029975 +373000 ekin = 8.1224708952445 | erot = 12.1505028141953 | epot = -74.7296091127495 | etot = -54.4566354033097 +374000 ekin = 8.06687702985228 | erot = 11.9274297055073 | epot = -74.450942138676 | etot = -54.4566354033165 +375000 ekin = 8.01360538997109 | erot = 11.6454303016277 | epot = -74.1156710942663 | etot = -54.4566354026676 +376000 ekin = 7.96102274026872 | erot = 11.3151262124845 | epot = -73.7327843543605 | etot = -54.4566354016074 +377000 ekin = 7.90863816659382 | erot = 10.9518631003588 | epot = -73.3171366672208 | etot = -54.4566354002681 +378000 ekin = 7.85683990183601 | erot = 10.5740091031979 | epot = -72.8874844038688 | etot = -54.4566353988349 +379000 ekin = 7.80642061178984 | erot = 10.2007165018131 | epot = -72.463772511112 | etot = -54.4566353975091 +380000 ekin = 7.7581115274382 | erot = 9.84961398660417 | epot = -72.0643609104773 | etot = -54.4566353964349 +381000 ekin = 7.71654925828585 | erot = 9.53814492421914 | epot = -71.7113295774989 | etot = -54.4566353949939 +382000 ekin = 7.68451239863845 | erot = 9.27843266615522 | epot = -71.4195804598393 | etot = -54.4566353950456 +383000 ekin = 7.65796830191401 | erot = 9.07311806362067 | epot = -71.1877217606715 | etot = -54.4566353951369 +384000 ekin = 7.63469818489975 | erot = 8.92246566923003 | epot = -71.0137992492276 | etot = -54.4566353950979 +385000 ekin = 7.6150389104547 | erot = 8.82614106516781 | epot = -70.8978153704587 | etot = -54.4566353948362 +386000 ekin = 7.60197533239001 | erot = 8.78441775442625 | epot = -70.8430284811969 | etot = -54.4566353943807 +387000 ekin = 7.60049226511034 | erot = 8.79836488560037 | epot = -70.8554925445894 | etot = -54.4566353938787 +388000 ekin = 7.6162903289944 | erot = 8.86890236975378 | epot = -70.9418280923102 | etot = -54.456635393562 +389000 ekin = 7.65416483435022 | erot = 8.99501957468683 | epot = -71.1058198027096 | etot = -54.4566353936725 +390000 ekin = 7.71643785888768 | erot = 9.17173992639764 | epot = -71.3448131796951 | etot = -54.4566353944097 +391000 ekin = 7.80181238366844 | erot = 9.38839302764512 | epot = -71.6468408071612 | etot = -54.4566353958476 +392000 ekin = 7.90489923332377 | erot = 9.62796379831973 | epot = -71.9894984295669 | etot = -54.4566353979234 +393000 ekin = 8.01655002691925 | erot = 9.86772713455431 | epot = -72.3409125619008 | etot = -54.4566354004272 +394000 ekin = 8.12497584792015 | erot = 10.0812703662968 | epot = -72.662881617248 | etot = -54.456635403031 +395000 ekin = 8.21747162081394 | erot = 10.241653382354 | epot = -72.9157604085161 | etot = -54.4566354053482 +396000 ekin = 8.28243832247632 | erot = 10.3253672880888 | epot = -73.0644410175198 | etot = -54.4566354069548 +397000 ekin = 8.31132698802282 | erot = 10.3159962168349 | epot = -73.0839586125433 | etot = -54.4566354076855 +398000 ekin = 8.30014555011308 | erot = 10.206120512034 | epot = -72.9629014694189 | etot = -54.4566354072718 +399000 ekin = 8.25023667086019 | erot = 9.99952429135689 | epot = -72.7063963681449 | etot = -54.4566354059278 +400000 ekin = 8.16818663672813 | erot = 9.70984792288031 | epot = -72.3346699633645 | etot = -54.4566354037561 +401000 ekin = 8.06443767762248 | erot = 9.35851558616598 | epot = -71.8795886650967 | etot = -54.4566354013083 +402000 ekin = 7.95182608081287 | erot = 8.9722073920163 | epot = -71.3806688712303 | etot = -54.4566353984011 +403000 ekin = 7.84544588741245 | erot = 8.57990607062952 | epot = -70.8819873536865 | etot = -54.4566353956445 +404000 ekin = 7.75991092032929 | erot = 8.20916918183379 | epot = -70.4257154955299 | etot = -54.4566353933669 +405000 ekin = 7.70721158903879 | erot = 7.88394698603192 | epot = -70.0477939666144 | etot = -54.4566353915437 +406000 ekin = 7.69666260474535 | erot = 7.62282033660977 | epot = -69.7761183316777 | etot = -54.4566353903226 +407000 ekin = 7.73500402089687 | erot = 7.43821712170657 | epot = -69.6298565323343 | etot = -54.4566353897309 +408000 ekin = 7.82558122096966 | erot = 7.33626935412315 | epot = -69.6184859648506 | etot = -54.4566353897578 +409000 ekin = 7.96830915347866 | erot = 7.31687210469422 | epot = -69.7418166485639 | etot = -54.456635390391 +410000 ekin = 8.15969424373099 | erot = 7.3738695108638 | epot = -69.9901991462061 | etot = -54.4566353916113 +411000 ekin = 8.39287612484498 | erot = 7.49540270153733 | epot = -70.3449142197579 | etot = -54.4566353933756 +412000 ekin = 8.65774455619398 | erot = 7.66457893931641 | epot = -70.7789588911007 | etot = -54.4566353955903 +413000 ekin = 8.94129116530218 | erot = 7.86068273350839 | epot = -71.2586092968941 | etot = -54.4566353980836 +414000 ekin = 9.22842184777127 | erot = 8.06113294632768 | epot = -71.7461901946777 | etot = -54.4566354005787 +415000 ekin = 9.50339868560924 | erot = 8.24420492650335 | epot = -72.2042390148381 | etot = -54.4566354027255 +416000 ekin = 9.75183806738226 | erot = 8.39218393331359 | epot = -72.6006574048759 | etot = -54.45663540418 +417000 ekin = 9.96283208275691 | erot = 8.49422554923971 | epot = -72.9136930367139 | etot = -54.4566354047173 +418000 ekin = 10.130516732358 | erot = 8.54790138251502 | epot = -73.1350535191802 | etot = -54.4566354043071 +419000 ekin = 10.2545191073004 | erot = 8.5593205556536 | epot = -73.2704750660785 | etot = -54.4566354031245 +420000 ekin = 10.3391601305823 | erot = 8.5414769979339 | epot = -73.3372725299922 | etot = -54.456635401476 +421000 ekin = 10.391784764309 | erot = 8.51147867525926 | epot = -73.3598988392523 | etot = -54.456635399684 +422000 ekin = 10.4208099208889 | erot = 8.48775966217129 | epot = -73.365204981078 | etot = -54.4566353980178 +423000 ekin = 10.4339704342051 | erot = 8.48766818013271 | epot = -73.3782740110675 | etot = -54.4566353967297 +424000 ekin = 10.4369827822084 | erot = 8.52566990469808 | epot = -73.4192880827323 | etot = -54.4566353958258 +425000 ekin = 10.4323601115178 | erot = 8.61251346627881 | epot = -73.5015091924256 | etot = -54.456635614629 +426000 ekin = 10.1026717198712 | erot = 8.31096137629846 | epot = -72.8702682878989 | etot = -54.4566351917292 +427000 ekin = 10.5734553943522 | erot = 8.79632347543036 | epot = -73.8264144771538 | etot = -54.4566356073712 +428000 ekin = 10.6072422295352 | erot = 9.02803563914449 | epot = -74.0919131525303 | etot = -54.4566352838506 +429000 ekin = 10.5962603681818 | erot = 9.29488255868299 | epot = -74.347778212505 | etot = -54.4566352856402 +430000 ekin = 10.5389594927114 | erot = 9.58934591829726 | epot = -74.5849406986405 | etot = -54.4566352876318 +431000 ekin = 10.424595394277 | erot = 9.89238704682332 | epot = -74.7736177306447 | etot = -54.4566352895443 +432000 ekin = 10.2456968864566 | erot = 10.1829761184419 | epot = -74.8853082959501 | etot = -54.4566352910516 +433000 ekin = 10.0003056146311 | erot = 10.4407089711168 | epot = -74.8976498775916 | etot = -54.4566352918438 +434000 ekin = 9.69371342949066 | erot = 10.648626947292 | epot = -74.7989756684902 | etot = -54.4566352917075 +435000 ekin = 9.33916315685989 | erot = 10.7956251646138 | epot = -74.5914236120725 | etot = -54.4566352905987 +436000 ekin = 8.95712875743166 | erot = 10.8778397412559 | epot = -74.2916037873533 | etot = -54.4566352886657 +437000 ekin = 8.57313769393628 | erot = 10.8986617406378 | epot = -73.9284347207922 | etot = -54.4566352862182 +438000 ekin = 8.21453260377098 | erot = 10.8674634356788 | epot = -73.5386313230889 | etot = -54.4566352836392 +439000 ekin = 7.90690315351739 | erot = 10.7975428309118 | epot = -73.1610812657131 | etot = -54.4566352812839 +440000 ekin = 7.67099505628251 | erot = 10.7039809990729 | epot = -72.8316113347452 | etot = -54.4566352793899 +441000 ekin = 7.52069557968947 | erot = 10.6019760377327 | epot = -72.5793068954808 | etot = -54.4566352780587 +442000 ekin = 7.46231680922884 | erot = 10.5058607974092 | epot = -72.4248128839175 | etot = -54.4566352772794 +443000 ekin = 7.49502555661017 | erot = 10.4286364553068 | epot = -72.3802972888983 | etot = -54.4566352769813 +444000 ekin = 7.61203666089557 | erot = 10.381643930758 | epot = -72.4503158687433 | etot = -54.4566352770898 +445000 ekin = 7.80213707906935 | erot = 10.374019103461 | epot = -72.6327914600942 | etot = -54.4566352775638 +446000 ekin = 8.05120889605804 | erot = 10.4117932601404 | epot = -72.9196374345776 | etot = -54.4566352783792 +447000 ekin = 8.34362619155747 | erot = 10.4967971423168 | epot = -73.2970586134505 | etot = -54.4566352795762 +448000 ekin = 8.66322518431604 | erot = 10.6255592268189 | epot = -73.7454196922454 | etot = -54.4566352811105 +449000 ekin = 8.99429132590707 | erot = 10.7888572754563 | epot = -74.2397838842746 | etot = -54.4566352829112 +450000 ekin = 9.32243048438082 | erot = 10.9721164674713 | epot = -74.7511822366964 | etot = -54.4566352848442 +451000 ekin = 9.63533692190787 | erot = 11.1567560020506 | epot = -75.2487282106882 | etot = -54.4566352867298 +452000 ekin = 9.92346130382689 | erot = 11.3223196777218 | epot = -75.7024162699088 | etot = -54.4566352883602 +453000 ekin = 10.1805259141588 | erot = 11.449016949531 | epot = -76.0861781532617 | etot = -54.4566352895719 +454000 ekin = 10.4037354723037 | erot = 11.5200589234746 | epot = -76.3804296860463 | etot = -54.456635290268 +455000 ekin = 10.5935831355421 | erot = 11.5233067080478 | epot = -76.5735251340364 | etot = -54.4566352904466 +456000 ekin = 10.753221260939 | erot = 11.4519763299534 | epot = -76.6618328810834 | etot = -54.456635290191 +457000 ekin = 10.8874570866295 | erot = 11.3044410662084 | epot = -76.6485334424738 | etot = -54.456635289636 +458000 ekin = 11.0015355382807 | erot = 11.0834241212083 | epot = -76.5415949484287 | etot = -54.4566352889397 +459000 ekin = 11.0999318012878 | erot = 10.7949138906107 | epot = -76.351480980127 | etot = -54.4566352882285 +460000 ekin = 11.1853777396665 | erot = 10.44712866202 | epot = -76.0891416892873 | etot = -54.4566352876008 +461000 ekin = 11.2582313403146 | erot = 10.0496701056132 | epot = -75.7645367330272 | etot = -54.4566352870993 +462000 ekin = 11.3163274976827 | erot = 9.61299797023314 | epot = -75.3859607546339 | etot = -54.4566352867181 +463000 ekin = 11.3552632497994 | erot = 9.14812026271289 | epot = -74.9600187989476 | etot = -54.4566352864354 +464000 ekin = 11.3690273085602 | erot = 8.66637468807853 | epot = -74.492037282831 | etot = -54.4566352861923 +465000 ekin = 11.3509265610579 | erot = 8.17938417024641 | epot = -73.9869460172111 | etot = -54.4566352859068 +466000 ekin = 11.2946971057464 | erot = 7.69907577472996 | epot = -73.450408166005 | etot = -54.4566352855287 +467000 ekin = 11.1955035374672 | erot = 7.23752069346408 | epot = -72.8896595159555 | etot = -54.4566352850242 +468000 ekin = 11.050822539512 | erot = 6.80654240242868 | epot = -72.3140002263315 | etot = -54.4566352843908 +469000 ekin = 10.8611440667107 | erot = 6.41707429380236 | epot = -71.7348536441621 | etot = -54.456635283649 +470000 ekin = 10.6304433621371 | erot = 6.07835039051434 | epot = -71.1654290354842 | etot = -54.4566352828328 +471000 ekin = 10.3664443931406 | erot = 5.79710085709296 | epot = -70.620180532205 | etot = -54.4566352819714 +472000 ekin = 10.080647886048 | erot = 5.57696288908153 | epot = -70.1142460562208 | etot = -54.4566352810913 +473000 ekin = 9.78800246195762 | erot = 5.41826188422521 | epot = -69.6628996264059 | etot = -54.4566352802231 +474000 ekin = 9.50601286878116 | erot = 5.3182028147351 | epot = -69.2808509629482 | etot = -54.456635279432 +475000 ekin = 9.25312250159501 | erot = 5.27140899121769 | epot = -68.9811667716237 | etot = -54.456635278811 +476000 ekin = 9.04645385403901 | erot = 5.27070679329064 | epot = -68.7737959257915 | etot = -54.4566352784618 +477000 ekin = 8.89934302898377 | erot = 5.3080643166994 | epot = -68.664042624135 | etot = -54.4566352784518 +478000 ekin = 8.81931824252445 | erot = 5.37557918610341 | epot = -68.6515327074218 | etot = -54.4566352787939 +479000 ekin = 8.80699076959969 | erot = 5.46633303731731 | epot = -68.7299590863674 | etot = -54.4566352794504 +480000 ekin = 8.85601818727501 | erot = 5.57490002076168 | epot = -68.8875534883949 | etot = -54.4566352803582 +481000 ekin = 8.95429342118878 | erot = 5.69751011507638 | epot = -69.108438817723 | etot = -54.4566352814579 +482000 ekin = 9.08517946645594 | erot = 5.83167729002342 | epot = -69.3734920391789 | etot = -54.4566352826995 +483000 ekin = 9.2290960727685 | erot = 5.97557873339194 | epot = -69.6613100901891 | etot = -54.4566352840286 +484000 ekin = 9.36521899372712 | erot = 6.127458642182 | epot = -69.949312921278 | etot = -54.4566352853688 +485000 ekin = 9.47322485683908 | erot = 6.28523994694383 | epot = -70.215100090406 | etot = -54.4566352866231 +486000 ekin = 9.53500494319974 | erot = 6.44644593217097 | epot = -70.438086163052 | etot = -54.4566352876813 +487000 ekin = 9.53619997079837 | erot = 6.60840812030681 | epot = -70.6012433795484 | etot = -54.4566352884432 +488000 ekin = 9.4673616575425 | erot = 6.76862588122785 | epot = -70.692622827615 | etot = -54.4566352888446 +489000 ekin = 9.32457274797321 | erot = 6.92507571371342 | epot = -70.7062837505581 | etot = -54.4566352888715 +490000 ekin = 9.10946474824739 | erot = 7.07632195430842 | epot = -70.6424219911187 | etot = -54.4566352885629 +491000 ekin = 8.82888029926593 | erot = 7.22128416903665 | epot = -70.5067997559112 | etot = -54.4566352876086 +492000 ekin = 8.49626753097993 | erot = 7.35784727800451 | epot = -70.3107500960481 | etot = -54.4566352870636 +493000 ekin = 8.12485274299824 | erot = 7.48341898211923 | epot = -70.064907011523 | etot = -54.4566352864055 +494000 ekin = 7.72891988561272 | erot = 7.59489697498567 | epot = -69.7804521462802 | etot = -54.4566352856818 +495000 ekin = 7.32464765068735 | erot = 7.68832902470436 | epot = -69.4696119585145 | etot = -54.4566352831228 +496000 ekin = 6.87909737981739 | erot = 7.73460610288381 | epot = -69.0703390393494 | etot = -54.4566355566482 +497000 ekin = 6.10749796784233 | erot = 7.42289860774637 | epot = -67.9870318122098 | etot = -54.4566352366211 +498000 ekin = 6.82233845536795 | erot = 7.45240806496377 | epot = -68.731382053793 | etot = -54.4566355334613 +499000 ekin = 6.9458581135547 | erot = 7.49819185265288 | epot = -68.900685243359 | etot = -54.4566352771515 +500000 ekin = 6.9687772203723 | erot = 7.49002786304578 | epot = -68.9154403630723 | etot = -54.4566352796543 +501000 ekin = 7.01880112774021 | erot = 7.44438420076566 | epot = -68.9198206071042 | etot = -54.4566352785983 +502000 ekin = 7.10331622209455 | erot = 7.36817394316464 | epot = -68.9281254425226 | etot = -54.4566352772634 +503000 ekin = 7.22893470365061 | erot = 7.2736841510104 | epot = -68.959254130481 | etot = -54.45663527582 +504000 ekin = 7.40053482834885 | erot = 7.17754137262199 | epot = -69.0347114753898 | etot = -54.456635274419 +505000 ekin = 7.62070280613197 | erot = 7.09829571793159 | epot = -69.1756337972853 | etot = -54.4566352732217 +506000 ekin = 7.88915849439799 | erot = 7.05445199996608 | epot = -69.4002457667333 | etot = -54.4566352723693 +507000 ekin = 8.20246554171929 | erot = 7.06247440846451 | epot = -69.7215752221496 | etot = -54.4566352719658 +508000 ekin = 8.55413799383551 | erot = 7.13504955839166 | epot = -70.145822824278 | etot = -54.4566352720509 +509000 ekin = 8.93516686126571 | erot = 7.27981823673993 | epot = -70.6716203706166 | etot = -54.4566352726109 +510000 ekin = 9.33485927283508 | erot = 7.49868525982142 | epot = -71.2901798062416 | etot = -54.4566352735851 +511000 ekin = 9.74175973588398 | erot = 7.78771907260134 | epot = -71.9861140833848 | etot = -54.4566352748994 +512000 ekin = 10.1443557396999 | erot = 8.13756756501622 | epot = -72.738558581206 | etot = -54.4566352764899 +513000 ekin = 10.531312605677 | erot = 8.53426169206068 | epot = -73.5222095760515 | etot = -54.4566352783138 +514000 ekin = 10.8911780109942 | erot = 8.96028799859434 | epot = -74.3081012899268 | etot = -54.4566352803383 +515000 ekin = 11.2118156252243 | erot = 9.39590120046256 | epot = -75.0643521081772 | etot = -54.4566352824903 +516000 ekin = 11.4801179010287 | erot = 9.82075584957822 | epot = -75.7575090352141 | etot = -54.4566352846072 +517000 ekin = 11.6825443563199 | erot = 10.2159440472384 | epot = -76.3551236899899 | etot = -54.4566352864315 +518000 ekin = 11.8066489253425 | erot = 10.5663121117515 | epot = -76.8295963247647 | etot = -54.4566352876706 +519000 ekin = 11.8431629051674 | erot = 10.8625994980219 | epot = -77.1623976912905 | etot = -54.4566352881013 +520000 ekin = 11.787857569085 | erot = 11.102744990217 | epot = -77.3472378469788 | etot = -54.4566352876768 +521000 ekin = 11.6423174236686 | erot = 11.2919310655302 | epot = -77.3908837756977 | etot = -54.456635286499 +522000 ekin = 11.4136719884803 | erot = 11.4412637557252 | epot = -77.3115710290112 | etot = -54.4566352848057 +523000 ekin = 11.113424621935 | erot = 11.5654340582824 | epot = -77.1354939631131 | etot = -54.4566352828957 +524000 ekin = 10.7557913149156 | erot = 11.6798454532669 | epot = -76.8922720492617 | etot = -54.4566352810793 +525000 ekin = 10.3559612263806 | erot = 11.7976117586495 | epot = -76.6102082646709 | etot = -54.4566352796408 +526000 ekin = 9.92854976445471 | erot = 11.9267667903727 | epot = -76.3119518336234 | etot = -54.456635278796 +527000 ekin = 9.48645866347763 | erot = 12.0680840250146 | epot = -76.0111779671512 | etot = -54.456635278659 +528000 ekin = 9.04033350015186 | erot = 12.2139583839329 | epot = -75.7109271632781 | etot = -54.4566352791933 +529000 ekin = 8.5987344363361 | erot = 12.3488338467365 | epot = -75.4042035632657 | etot = -54.4566352801931 +530000 ekin = 8.16898173781198 | erot = 12.4514660033284 | epot = -75.0770830224534 | etot = -54.456635281313 +531000 ekin = 7.75842341267674 | erot = 12.4988592010124 | epot = -74.7139178958321 | etot = -54.4566352821429 +532000 ekin = 7.37569471992756 | erot = 12.4711371154268 | epot = -74.3034671176744 | etot = -54.45663528232 +533000 ekin = 7.03150209880071 | erot = 12.3561420075333 | epot = -73.844279387978 | etot = -54.456635281644 +534000 ekin = 6.7386103799064 | erot = 12.1525081131702 | epot = -73.3477537732032 | etot = -54.4566352801267 +535000 ekin = 6.51098179616902 | erot = 11.8704212665667 | epot = -72.8380383407155 | etot = -54.4566352779798 +536000 ekin = 6.36227279690717 | erot = 11.5300349542156 | epot = -72.3489430266664 | etot = -54.4566352755436 +537000 ekin = 6.30402397010781 | erot = 11.1595690920548 | epot = -71.9202283349053 | etot = -54.4566352727426 +538000 ekin = 6.34384912541234 | erot = 10.7903690893108 | epot = -71.5908534856624 | etot = -54.4566352709393 +539000 ekin = 6.48387052851178 | erot = 10.4493189471733 | epot = -71.3898247456171 | etot = -54.456635269932 +540000 ekin = 6.71957140287839 | erot = 10.1578313306175 | epot = -71.3340380034278 | etot = -54.4566352699319 +541000 ekin = 7.03922441473198 | erot = 9.92917206920642 | epot = -71.4250317549648 | etot = -54.4566352710264 +542000 ekin = 7.42406000056234 | erot = 9.76688711206304 | epot = -71.6475823857816 | etot = -54.4566352731563 +543000 ekin = 7.84930235319357 | erot = 9.66461535275746 | epot = -71.9705529820511 | etot = -54.4566352761 +544000 ekin = 8.28608775690868 | erot = 9.60744188179591 | epot = -72.3501649181961 | etot = -54.4566352794915 +545000 ekin = 8.70408689279382 | erot = 9.57468499689601 | epot = -72.7354071725602 | etot = -54.4566352828704 +546000 ekin = 9.07450055253985 | erot = 9.5437358449094 | epot = -73.0748716832126 | etot = -54.4566352857634 +547000 ekin = 9.3729563042228 | erot = 9.49419334508817 | epot = -73.3237849370942 | etot = -54.4566352877832 +548000 ekin = 9.58182570226172 | erot = 9.4113726281576 | epot = -73.4498336191269 | etot = -54.4566352887075 +549000 ekin = 9.69160120899291 | erot = 9.28840559658494 | epot = -73.4366420940901 | etot = -54.4566352885123 +550000 ekin = 9.70118406829612 | erot = 9.12701779120654 | epot = -73.2848371466999 | etot = -54.4566352871972 +551000 ekin = 9.61716955376783 | erot = 8.93605057966714 | epot = -73.0098554187887 | etot = -54.4566352853538 +552000 ekin = 9.45239020383949 | erot = 8.72803660180396 | epot = -72.6370620887567 | etot = -54.4566352831133 +553000 ekin = 9.2240812648571 | erot = 8.51766004432099 | epot = -72.1983765899246 | etot = -54.4566352807465 +554000 ekin = 8.95200493897852 | erot = 8.31967116937484 | epot = -71.7283113868087 | etot = -54.4566352784553 +555000 ekin = 8.65679189106452 | erot = 8.14750332103372 | epot = -71.2609304884617 | etot = -54.4566352763634 +556000 ekin = 8.35857893218147 | erot = 8.01260395507915 | epot = -70.8278181618014 | etot = -54.4566352745408 +557000 ekin = 8.07596711125517 | erot = 7.92430276672531 | epot = -70.4569051509942 | etot = -54.4566352730137 +558000 ekin = 7.82526545929883 | erot = 7.88998546795632 | epot = -70.1718861990513 | etot = -54.4566352717961 +559000 ekin = 7.61992228152034 | erot = 7.9152795848548 | epot = -69.9918371372886 | etot = -54.4566352709135 +560000 ekin = 7.47007181067657 | erot = 8.0040537978786 | epot = -69.9307608789597 | etot = -54.4566352704045 +561000 ekin = 7.38215855424633 | erot = 8.15814566486797 | epot = -69.9969394894381 | etot = -54.4566352703238 +562000 ekin = 7.35865871745874 | erot = 8.376880609997 | epot = -70.1921745981657 | etot = -54.4566352707099 +563000 ekin = 7.39798626084559 | erot = 8.65660065505618 | epot = -70.5112221874692 | etot = -54.4566352715674 +564000 ekin = 7.49472571183499 | erot = 8.99052373945481 | epot = -70.9418847241114 | etot = -54.4566352728216 +565000 ekin = 7.6403295678358 | erot = 9.36943411106999 | epot = -71.4663989531537 | etot = -54.4566352742479 +566000 ekin = 7.82430710588482 | erot = 9.78260719507037 | epot = -72.0635495767755 | etot = -54.4566352758203 +567000 ekin = 8.03571605972324 | erot = 10.2184542008367 | epot = -72.7108055378515 | etot = -54.4566352772916 +568000 ekin = 8.26456312040914 | erot = 10.6659972236189 | epot = -73.3871956226338 | etot = -54.4566352786058 +569000 ekin = 8.50272301776145 | erot = 11.1149437633325 | epot = -74.0743020608808 | etot = -54.4566352797868 +570000 ekin = 8.74355516146364 | erot = 11.5545029206602 | epot = -74.7546933636264 | etot = -54.4566352815025 +571000 ekin = 8.98090334156988 | erot = 11.972558358418 | epot = -75.4100969833271 | etot = -54.4566352833392 +572000 ekin = 9.20828738370295 | erot = 12.3560364775513 | epot = -76.0209591456352 | etot = -54.4566352843809 +573000 ekin = 9.42081793457053 | erot = 12.6951950119738 | epot = -76.5726482312666 | etot = -54.4566352847223 +574000 ekin = 9.61839098683931 | erot = 12.9876757192449 | epot = -77.0627019900754 | etot = -54.4566352839912 +575000 ekin = 9.80532071145167 | erot = 13.2416249343254 | epot = -77.5035809281439 | etot = -54.4566352823668 +576000 ekin = 9.99002522866369 | erot = 13.4728181323069 | epot = -77.9194786412748 | etot = -54.4566352803041 +577000 ekin = 10.1832012886937 | erot = 13.6997981601557 | epot = -78.3396347273641 | etot = -54.4566352785147 +578000 ekin = 10.3950145220056 | erot = 13.9374358143685 | epot = -78.7890856136979 | etot = -54.4566352773239 +579000 ekin = 10.6321657048142 | erot = 14.1940413546702 | epot = -79.2828423366402 | etot = -54.4566352771559 +580000 ekin = 10.8955063623687 | erot = 14.4691297492109 | epot = -79.8212713897138 | etot = -54.4566352781342 +581000 ekin = 11.1784960139007 | erot = 14.7531280290501 | epot = -80.3882593232073 | etot = -54.4566352802565 +582000 ekin = 11.4666498909183 | erot = 15.0284667683282 | epot = -80.9517519424842 | etot = -54.4566352832377 +583000 ekin = 11.7382109395925 | erot = 15.2729975156575 | epot = -81.4678437419717 | etot = -54.4566352867217 +584000 ekin = 11.9663900039874 | erot = 15.463594812378 | epot = -81.8866201064935 | etot = -54.4566352901281 +585000 ekin = 12.1233421756029 | erot = 15.5804670946814 | epot = -82.1604445630453 | etot = -54.456635292761 +586000 ekin = 12.1853975661852 | erot = 15.611762573636 | epot = -82.2537954338106 | etot = -54.4566352939894 +587000 ekin = 12.1382713602016 | erot = 15.557003831346 | epot = -82.1519104850302 | etot = -54.4566352934825 +588000 ekin = 11.9805642896466 | erot = 15.4278527969129 | epot = -81.8650523779339 | etot = -54.4566352913745 +589000 ekin = 11.7242102225938 | erot = 15.2454372701407 | epot = -81.4262827809785 | etot = -54.456635288244 +590000 ekin = 11.3915725976067 | erot = 15.0348737081526 | epot = -80.8830815906634 | etot = -54.456635284904 +591000 ekin = 11.0102189263661 | erot = 14.8189389013138 | epot = -80.2857931097531 | etot = -54.4566352820732 +592000 ekin = 10.6073918807094 | erot = 14.6132844347391 | epot = -79.6773115955566 | etot = -54.4566352801081 +593000 ekin = 10.2062007298967 | erot = 14.4247656797 | epot = -79.0876016885481 | etot = -54.4566352789514 +594000 ekin = 9.82441079417659 | erot = 14.2527059306663 | epot = -78.5337520031729 | etot = -54.45663527833 +595000 ekin = 9.47516576237465 | erot = 14.091348302824 | epot = -78.0231493432196 | etot = -54.456635278021 +596000 ekin = 9.16820839958766 | erot = 13.9315742319346 | epot = -77.5564179095013 | etot = -54.4566352779791 +597000 ekin = 8.91058714546151 | erot = 13.7613090154786 | epot = -77.1285314391907 | etot = -54.4566352782506 +598000 ekin = 8.70675752393341 | erot = 13.5656177911289 | epot = -76.7290105938819 | etot = -54.4566352788196 +599000 ekin = 8.55850888712236 | erot = 13.3279192983518 | epot = -76.3430634650047 | etot = -54.4566352795306 +600000 ekin = 8.46506040529032 | erot = 13.0357131362493 | epot = -75.9574088199436 | etot = -54.456635278404 +601000 ekin = 8.42304118577515 | erot = 12.686791609959 | epot = -75.566468075024 | etot = -54.4566352792899 +602000 ekin = 8.42687753935408 | erot = 12.2731929910171 | epot = -75.1567058099102 | etot = -54.4566352795389 +603000 ekin = 8.46953848993741 | erot = 11.7970987134719 | epot = -74.7232724825868 | etot = -54.4566352791774 +604000 ekin = 8.54275438846908 | erot = 11.2715335231632 | epot = -74.2709231899985 | etot = -54.4566352783662 +605000 ekin = 8.63734562583461 | erot = 10.7175531247449 | epot = -73.8115340278902 | etot = -54.4566352773107 +606000 ekin = 8.74380130285083 | erot = 10.1605162228269 | epot = -73.3609528018709 | etot = -54.4566352761931 +607000 ekin = 8.85309694756741 | erot = 9.62647077148512 | epot = -72.9362029941922 | etot = -54.4566352751397 +608000 ekin = 8.95762756594859 | erot = 9.13922005194219 | epot = -72.5534828920873 | etot = -54.4566352741965 +609000 ekin = 9.05200869449502 | erot = 8.71853436574554 | epot = -72.2271783337194 | etot = -54.4566352734788 +610000 ekin = 9.13354825725354 | erot = 8.37878256428323 | epot = -71.9689660943716 | etot = -54.4566352728348 +611000 ekin = 9.20214054253083 | erot = 8.12920532171282 | epot = -71.7879811366974 | etot = -54.4566352724537 +612000 ekin = 9.25952066990242 | erot = 7.97330837184469 | epot = -71.6894643141628 | etot = -54.4566352724157 +613000 ekin = 9.30803502781619 | erot = 7.90865833532742 | epot = -71.6733286359666 | etot = -54.456635272823 +614000 ekin = 9.3491671109403 | erot = 7.92697148194727 | epot = -71.7327738666472 | etot = -54.4566352737596 +615000 ekin = 9.38224690749493 | erot = 8.01444322718518 | epot = -71.8533254097698 | etot = -54.4566352750897 +616000 ekin = 9.40371294251254 | erot = 8.15314542839535 | epot = -72.0134936479301 | etot = -54.4566352770223 +617000 ekin = 9.40764668981377 | erot = 8.32057787069446 | epot = -72.184859839695 | etot = -54.4566352791868 +618000 ekin = 9.38714075160097 | erot = 8.49215030182523 | epot = -72.3359263346865 | etot = -54.4566352812603 +619000 ekin = 9.33636921849 | erot = 8.64420325444537 | epot = -72.4372077558095 | etot = -54.4566352828742 +620000 ekin = 9.252854030249 | erot = 8.75716147302693 | epot = -72.4666507869801 | etot = -54.4566352837042 +621000 ekin = 9.13928884697304 | erot = 8.81846717426335 | epot = -72.4143913047831 | etot = -54.4566352835467 +622000 ekin = 9.00442091794753 | erot = 8.82459164772566 | epot = -72.2856478480514 | etot = -54.4566352823782 +623000 ekin = 8.86274189509341 | erot = 8.78159561804225 | epot = -72.1009727932514 | etot = -54.4566352801158 +624000 ekin = 8.73276401802021 | erot = 8.70595407666386 | epot = -71.8953533724934 | etot = -54.4566352778093 +625000 ekin = 8.63399867892453 | erot = 8.6182124697542 | epot = -71.708846423948 | etot = -54.4566352752693 +626000 ekin = 8.58565910356922 | erot = 8.53996947434913 | epot = -71.582263850783 | etot = -54.4566352728646 +627000 ekin = 8.60437912920223 | erot = 8.49303514266094 | epot = -71.5540495428028 | etot = -54.4566352709396 +628000 ekin = 8.70176554881456 | erot = 8.49648522564954 | epot = -71.6548860443321 | etot = -54.456635269868 +629000 ekin = 8.88261620996708 | erot = 8.56350717253297 | epot = -71.9027586522068 | etot = -54.4566352697068 +630000 ekin = 9.14296246576545 | erot = 8.70076359814303 | epot = -72.3003613345765 | etot = -54.456635270668 +631000 ekin = 9.4688770435737 | erot = 8.90689930704519 | epot = -72.8324116238827 | etot = -54.4566352732638 +632000 ekin = 9.8336318583032 | erot = 9.17168072086099 | epot = -73.461947855651 | etot = -54.4566352764868 +633000 ekin = 10.205312415491 | erot = 9.47717112293907 | epot = -74.1391188185627 | etot = -54.4566352801326 +634000 ekin = 10.5495376011183 | erot = 9.8018293365467 | epot = -74.808002221223 | etot = -54.4566352835579 +635000 ekin = 10.8340816739795 | erot = 10.1250818406596 | epot = -75.4157988007439 | etot = -54.4566352861047 +636000 ekin = 11.0341363467081 | erot = 10.4317241828093 | epot = -75.9224958167932 | etot = -54.4566352872758 +637000 ekin = 11.1362536304014 | erot = 10.7150791019197 | epot = -76.3079680193905 | etot = -54.4566352870694 +638000 ekin = 11.1393407346171 | erot = 10.9767172063777 | epot = -76.5726932267179 | etot = -54.4566352857231 +639000 ekin = 11.0528857655821 | erot = 11.2245625296839 | epot = -76.7340835789793 | etot = -54.4566352837134 +640000 ekin = 10.8932833750906 | erot = 11.4701066828092 | epot = -76.8200253394056 | etot = -54.4566352815059 +641000 ekin = 10.6798604052278 | erot = 11.7256640733726 | epot = -76.8621597580235 | etot = -54.4566352794231 +642000 ekin = 10.4319158115311 | erot = 12.0024358075229 | epot = -76.8909868967156 | etot = -54.4566352776616 +643000 ekin = 10.1669531872239 | erot = 12.3092359597637 | epot = -76.9328244231637 | etot = -54.4566352761762 +644000 ekin = 9.90018316848564 | erot = 12.6520525446199 | epot = -77.0088709883572 | etot = -54.4566352752517 +645000 ekin = 9.64412813643985 | erot = 13.0323474006194 | epot = -77.1331108119919 | etot = -54.4566352749326 +646000 ekin = 9.40844464392144 | erot = 13.445899808015 | epot = -77.3109797269448 | etot = -54.4566352750084 +647000 ekin = 9.19998842915914 | erot = 13.8831906422576 | epot = -77.5398143472399 | etot = -54.4566352758232 +648000 ekin = 9.02196759879953 | erot = 14.3279062478315 | epot = -77.8065091239426 | etot = -54.4566352773116 +649000 ekin = 8.87356627778827 | erot = 14.7574673823088 | epot = -78.0876689395587 | etot = -54.4566352794617 +650000 ekin = 8.74956009131858 | erot = 15.1439160026106 | epot = -78.3501113761033 | etot = -54.4566352821742 +651000 ekin = 8.64036637406374 | erot = 15.4556053528513 | epot = -78.5526070121591 | etot = -54.456635285244 +652000 ekin = 8.53277201870133 | erot = 15.6598310256647 | epot = -78.6492383326926 | etot = -54.4566352883265 +653000 ekin = 8.41160402390284 | erot = 15.7264979165423 | epot = -78.5947372313765 | etot = -54.4566352909314 +654000 ekin = 8.26240952717994 | erot = 15.6326986256584 | epot = -78.3517434453699 | etot = -54.4566352925316 +655000 ekin = 8.0747558065804 | erot = 15.3674488766155 | epot = -77.8988399757495 | etot = -54.4566352925536 +656000 ekin = 7.85585683290951 | erot = 14.9355978464948 | epot = -77.2480902330419 | etot = -54.4566355536375 +657000 ekin = 6.26754941231325 | erot = 14.5622178162979 | epot = -75.2864023128906 | etot = -54.4566350842794 +658000 ekin = 6.04146739778998 | erot = 14.8336076396148 | epot = -75.3317103841209 | etot = -54.4566353467161 +659000 ekin = 6.38604373423614 | erot = 14.3792060567669 | epot = -75.2218852651894 | etot = -54.4566354741863 +660000 ekin = 6.51806923667787 | erot = 13.6089213615713 | epot = -74.583626071967 | etot = -54.4566354737179 +661000 ekin = 6.66094978027619 | erot = 12.8243584228189 | epot = -73.9419436733112 | etot = -54.4566354702161 +662000 ekin = 6.81847461883888 | erot = 12.0687190077588 | epot = -73.3438290942572 | etot = -54.4566354676595 +663000 ekin = 6.99157703856281 | erot = 11.3763942501033 | epot = -72.8246067547991 | etot = -54.456635466133 +664000 ekin = 7.17716154109741 | erot = 10.7708280861928 | epot = -72.4046250929277 | etot = -54.4566354656374 +665000 ekin = 7.3675134645839 | erot = 10.2651942829219 | epot = -72.0893432136818 | etot = -54.4566354661759 +666000 ekin = 7.55097379428619 | erot = 9.86605911513289 | epot = -71.8736683769863 | etot = -54.4566354675673 +667000 ekin = 7.71560064025504 | erot = 9.56451333310892 | epot = -71.7367494427 | etot = -54.456635469336 +668000 ekin = 7.84958438766926 | erot = 9.34368947191058 | epot = -71.6499093309775 | etot = -54.4566354713976 +669000 ekin = 7.94295016386841 | erot = 9.18181390482315 | epot = -71.5813995420007 | etot = -54.4566354733091 +670000 ekin = 7.98916842115041 | erot = 9.05573401740469 | epot = -71.5015379133589 | etot = -54.4566354748038 +671000 ekin = 7.98640376802285 | erot = 8.9438936881866 | epot = -71.3869329318896 | etot = -54.4566354756801 +672000 ekin = 7.93814945498434 | erot = 8.82870298531564 | epot = -71.2234879161406 | etot = -54.4566354758406 +673000 ekin = 7.8537861028125 | erot = 8.69868774368351 | epot = -71.0091093212669 | etot = -54.4566354747709 +674000 ekin = 7.74799942745653 | erot = 8.54952007571503 | epot = -70.754154976792 | etot = -54.4566354736204 +675000 ekin = 7.63655278418813 | erot = 8.38180900835833 | epot = -70.4749972647102 | etot = -54.4566354721638 +676000 ekin = 7.53535852002373 | erot = 8.20065006867783 | epot = -70.1926440593739 | etot = -54.4566354706724 +677000 ekin = 7.45814475128924 | erot = 8.01383837145781 | epot = -69.9286185924985 | etot = -54.4566354697515 +678000 ekin = 7.41094295257362 | erot = 7.82760230140571 | epot = -69.6951807230087 | etot = -54.4566354690294 +679000 ekin = 7.39592235494237 | erot = 7.64827405778973 | epot = -69.5008318814476 | etot = -54.4566354687155 +680000 ekin = 7.41177806099165 | erot = 7.48365592355136 | epot = -69.3520694528015 | etot = -54.4566354682585 +681000 ekin = 7.45331527398533 | erot = 7.34392547755159 | epot = -69.2538762205311 | etot = -54.4566354689942 +682000 ekin = 7.50955937699447 | erot = 7.23029783102035 | epot = -69.1964926779924 | etot = -54.4566354699776 +683000 ekin = 7.56739476563308 | erot = 7.14126315258949 | epot = -69.1652933892642 | etot = -54.4566354710416 +684000 ekin = 7.61376409146323 | erot = 7.07385958562239 | epot = -69.1442591490601 | etot = -54.4566354719745 +685000 ekin = 7.63746698434793 | erot = 7.02460383230475 | epot = -69.1187062894122 | etot = -54.4566354727596 +686000 ekin = 7.63051953634283 | erot = 6.98951954533694 | epot = -69.0766745549284 | etot = -54.4566354732486 +687000 ekin = 7.5888614055269 | erot = 6.9642888409131 | epot = -69.0097857199425 | etot = -54.4566354735025 +688000 ekin = 7.51237784441295 | erot = 6.94436871138863 | epot = -68.913382029102 | etot = -54.4566354733004 +689000 ekin = 7.40504576869775 | erot = 6.92768230554917 | epot = -68.7893635471216 | etot = -54.4566354728746 +690000 ekin = 7.2738213082913 | erot = 6.91296338855719 | epot = -68.6434201691413 | etot = -54.4566354722928 +691000 ekin = 7.12767077386446 | erot = 6.8994786138555 | epot = -68.4837848593432 | etot = -54.4566354716233 +692000 ekin = 6.97662396691413 | erot = 6.88703034396566 | epot = -68.3202897818029 | etot = -54.4566354709231 +693000 ekin = 6.83191834521804 | erot = 6.8766124382546 | epot = -68.1651662534375 | etot = -54.4566354699649 +694000 ekin = 6.70652274539129 | erot = 6.87114213827601 | epot = -68.0343003531198 | etot = -54.4566354694525 +695000 ekin = 6.6080964549702 | erot = 6.87168002795425 | epot = -67.9364119519728 | etot = -54.4566354690483 +696000 ekin = 6.54192055188977 | erot = 6.87954258792384 | epot = -67.8780986086002 | etot = -54.4566354687865 +697000 ekin = 6.51083965229348 | erot = 6.89633668057611 | epot = -67.8638118015878 | etot = -54.4566354687182 +698000 ekin = 6.51499125639776 | erot = 6.92351826953845 | epot = -67.8951449951683 | etot = -54.4566354692321 +699000 ekin = 6.55055681857638 | erot = 6.96165096856071 | epot = -67.9688432565943 | etot = -54.4566354694572 +700000 ekin = 6.61234823813492 | erot = 7.01150759223358 | epot = -68.0804913002871 | etot = -54.4566354699186 +701000 ekin = 6.69387980259486 | erot = 7.07317762178765 | epot = -68.2236928948399 | etot = -54.4566354704574 +702000 ekin = 6.78728068984252 | erot = 7.14568383977262 | epot = -68.3896000007052 | etot = -54.4566354710901 +703000 ekin = 6.88400379173301 | erot = 7.22737250161383 | epot = -68.5680117651102 | etot = -54.4566354717634 +704000 ekin = 6.9755683283792 | erot = 7.31572261063307 | epot = -68.7479264114309 | etot = -54.4566354724186 +705000 ekin = 7.05425772044827 | erot = 7.40762548354984 | epot = -68.918518676989 | etot = -54.4566354729909 +706000 ekin = 7.11369388312852 | erot = 7.49985325015459 | epot = -69.0701826067035 | etot = -54.4566354734204 +707000 ekin = 7.14922746291453 | erot = 7.58965466907143 | epot = -69.1955176056455 | etot = -54.4566354736595 +708000 ekin = 7.15811920577057 | erot = 7.6753716118719 | epot = -69.2901262913224 | etot = -54.45663547368 +709000 ekin = 7.13952646260787 | erot = 7.75695073870288 | epot = -69.3531126747875 | etot = -54.4566354734768 +710000 ekin = 7.09433523089743 | erot = 7.83623493467237 | epot = -69.3872056386393 | etot = -54.4566354730695 +711000 ekin = 7.02488197439733 | erot = 7.91695244606741 | epot = -69.3984698929695 | etot = -54.4566354725047 +712000 ekin = 6.93460038930963 | erot = 8.00437692967913 | epot = -69.3956127908343 | etot = -54.4566354718455 +713000 ekin = 6.82762548689843 | erot = 8.10469988090539 | epot = -69.3889608389937 | etot = -54.4566354711898 +714000 ekin = 6.70839192372885 | erot = 8.22401944316087 | epot = -69.3890468375048 | etot = -54.4566354706151 +715000 ekin = 6.58127350483518 | erot = 8.36737765964063 | epot = -69.4052866346802 | etot = -54.4566354702044 +716000 ekin = 6.45031596781454 | erot = 8.53776210682282 | epot = -69.4447135446588 | etot = -54.4566354700214 +717000 ekin = 6.31910573967135 | erot = 8.73523312781141 | epot = -69.5109743375848 | etot = -54.4566354701021 +718000 ekin = 6.19080028787852 | erot = 8.95633319732517 | epot = -69.6037689556476 | etot = -54.4566354704439 +719000 ekin = 6.06832299313999 | erot = 9.19390878350935 | epot = -69.7188672476532 | etot = -54.4566354710038 +720000 ekin = 5.95470075029213 | erot = 9.43744070378272 | epot = -69.848776925771 | etot = -54.4566354716962 +721000 ekin = 5.85349202512794 | erot = 9.67392180067373 | epot = -69.984049298204 | etot = -54.4566354724024 +722000 ekin = 5.7692181161866 | erot = 9.88920295788338 | epot = -70.115056547069 | etot = -54.4566354729991 +723000 ekin = 5.7076753508952 | erot = 10.0695468208552 | epot = -70.2338576451068 | etot = -54.4566354733563 +724000 ekin = 5.67599154890889 | erot = 10.2035425526933 | epot = -70.3361695749994 | etot = -54.4566354733972 +725000 ekin = 5.6823071244365 | erot = 10.2835870142678 | epot = -70.4225296118105 | etot = -54.4566354731061 +726000 ekin = 5.73502013958649 | erot = 10.3068600066592 | epot = -70.4985156187871 | etot = -54.4566354725414 +727000 ekin = 5.84163680643593 | erot = 10.2756197556458 | epot = -70.5738920339005 | etot = -54.4566354718188 +728000 ekin = 6.00741477144206 | erot = 10.1968335781523 | epot = -70.6608838206683 | etot = -54.4566354710739 +729000 ekin = 6.23399006286944 | erot = 10.0813630553867 | epot = -70.7719885887239 | etot = -54.4566354704678 +730000 ekin = 6.51828052766968 | erot = 9.9426735456371 | epot = -70.9175895434409 | etot = -54.4566354701342 +731000 ekin = 6.85187412407457 | erot = 9.79530805493521 | epot = -71.1038176491845 | etot = -54.4566354701747 +732000 ekin = 7.22103408686053 | erot = 9.65327415428921 | epot = -71.3309437117948 | etot = -54.456635470645 +733000 ekin = 7.6073019302977 | erot = 9.5288012152138 | epot = -71.5927386169948 | etot = -54.4566354714833 +734000 ekin = 7.98880332436974 | erot = 9.43074706134312 | epot = -71.8761858584825 | etot = -54.4566354727696 +735000 ekin = 8.34212509376477 | erot = 9.36330983351514 | epot = -72.1620704015887 | etot = -54.4566354743088 +736000 ekin = 8.64442251579602 | erot = 9.3261997193473 | epot = -72.4272577110702 | etot = -54.4566354759269 +737000 ekin = 8.87574972642309 | erot = 9.31509601121895 | epot = -72.6474812150474 | etot = -54.4566354774053 +738000 ekin = 9.0213063017174 | erot = 9.32284410471813 | epot = -72.8007858849472 | etot = -54.4566354785117 +739000 ekin = 9.07331880502731 | erot = 9.34118914838286 | epot = -72.8711434324511 | etot = -54.4566354790409 +740000 ekin = 9.0322576373975 | erot = 9.36274956107302 | epot = -72.8516426773234 | etot = -54.4566354788529 +741000 ekin = 8.90713122013885 | erot = 9.38285576883458 | epot = -72.7466224668824 | etot = -54.4566354779089 +742000 ekin = 8.71472462487314 | erot = 9.40075675434409 | epot = -72.5721168556042 | etot = -54.4566354763869 +743000 ekin = 8.47795966699129 | erot = 9.41969955783427 | epot = -72.3542946989535 | etot = -54.456635474128 +744000 ekin = 8.22400086783694 | erot = 9.44765885711039 | epot = -72.128295196838 | etot = -54.4566354718907 +745000 ekin = 7.97989641728011 | erot = 9.49406284314475 | epot = -71.9305947302623 | etot = -54.4566354698375 +746000 ekin = 7.76957023228948 | erot = 9.56762699730313 | epot = -71.7938326979078 | etot = -54.4566354683152 +747000 ekin = 7.6113281427099 | erot = 9.67405775027494 | epot = -71.7420213607043 | etot = -54.4566354677194 +748000 ekin = 7.51608906093837 | erot = 9.81227809034228 | epot = -71.7850026195292 | etot = -54.4566354682486 +749000 ekin = 7.48509635032519 | erot = 9.97286752414425 | epot = -71.9145993443936 | etot = -54.4566354699242 +750000 ekin = 7.51020628170433 | erot = 10.1380775195597 | epot = -72.1049192737248 | etot = -54.4566354724607 +751000 ekin = 7.57538607459301 | erot = 10.2842078236672 | epot = -72.3162293736845 | etot = -54.4566354754243 +752000 ekin = 7.6598576786284 | erot = 10.3856021559112 | epot = -72.5020953127697 | etot = -54.4566354782301 +753000 ekin = 7.7418988706293 | erot = 10.419001280771 | epot = -72.6175356320473 | etot = -54.456635480647 +754000 ekin = 7.80244855950124 | erot = 10.368071576505 | epot = -72.6271556175909 | etot = -54.4566354815847 +755000 ekin = 7.83000162070187 | erot = 10.2279599096749 | epot = -72.5145970115927 | etot = -54.4566354812159 +756000 ekin = 7.82097337516333 | erot = 10.0059197104044 | epot = -72.2835285652056 | etot = -54.4566354796378 +757000 ekin = 7.77934134709385 | erot = 9.72019517220502 | epot = -71.9561719964632 | etot = -54.4566354771644 +758000 ekin = 7.71519090757765 | erot = 9.39692989176329 | epot = -71.568756273533 | etot = -54.4566354741921 +759000 ekin = 7.64279612361687 | erot = 9.06591672496539 | epot = -71.1653483197966 | etot = -54.4566354712144 +760000 ekin = 7.57755088529913 | erot = 8.75627990045572 | epot = -70.790466254363 | etot = -54.4566354686081 +761000 ekin = 7.53416140037988 | erot = 8.49239651708238 | epot = -70.4831933841097 | etot = -54.4566354666474 +762000 ekin = 7.52513654522363 | erot = 8.29092896402533 | epot = -70.2727009748576 | etot = -54.4566354656086 +763000 ekin = 7.55953487188996 | erot = 8.15857993676166 | epot = -70.1747502740048 | etot = -54.4566354653532 +764000 ekin = 7.64294215278388 | erot = 8.09284507803136 | epot = -70.1924226970296 | etot = -54.4566354662144 +765000 ekin = 7.77642284077532 | erot = 8.08170347279627 | epot = -70.3147617810319 | etot = -54.4566354674603 +766000 ekin = 7.9583426106239 | erot = 8.1071156497746 | epot = -70.5220937294762 | etot = -54.4566354690777 +767000 ekin = 8.18472660663812 | erot = 8.14791972853061 | epot = -70.7892818060129 | etot = -54.4566354708442 +768000 ekin = 8.44981765182505 | erot = 8.18277444598896 | epot = -71.0892275702847 | etot = -54.4566354724707 +769000 ekin = 8.74694394955809 | erot = 8.1934102761401 | epot = -71.3969896994077 | etot = -54.4566354737095 +770000 ekin = 9.06740299947994 | erot = 8.1668925870822 | epot = -71.6909310620033 | etot = -54.4566354754411 +771000 ekin = 9.40024405592185 | erot = 8.0972704268396 | epot = -71.9541499583046 | etot = -54.4566354755431 +772000 ekin = 9.7392466767354 | erot = 7.98875570216604 | epot = -72.1846378540219 | etot = -54.4566354751204 +773000 ekin = 10.0787428377271 | erot = 7.85333550379026 | epot = -72.3887138158951 | etot = -54.4566354743777 +774000 ekin = 10.4126881201152 | erot = 7.7083958703643 | epot = -72.5777194640539 | etot = -54.4566354735744 +775000 ekin = 10.7338614307151 | erot = 7.57363952830843 | epot = -72.7641364319749 | etot = -54.4566354729514 +776000 ekin = 11.0333888249733 | erot = 7.46794248970476 | epot = -72.9579667873444 | etot = -54.4566354726664 +777000 ekin = 11.3009163259239 | erot = 7.4067879580252 | epot = -73.1643397567044 | etot = -54.4566354727553 +778000 ekin = 11.5255306315342 | erot = 7.40073666286383 | epot = -73.3829027675338 | etot = -54.4566354731358 +779000 ekin = 11.6972525421016 | erot = 7.45497855956651 | epot = -73.6088665753392 | etot = -54.4566354736712 +780000 ekin = 11.8087202600939 | erot = 7.56970994296815 | epot = -73.8350656772622 | etot = -54.4566354742001 +781000 ekin = 11.8566181530578 | erot = 7.74100457483039 | epot = -74.0542582025001 | etot = -54.456635474612 +782000 ekin = 11.8424717374629 | erot = 7.96169824312067 | epot = -74.2608054554455 | etot = -54.4566354748619 +783000 ekin = 11.7726960688138 | erot = 8.22211610465601 | epot = -74.451447648427 | etot = -54.4566354749572 +784000 ekin = 11.6588151949644 | erot = 8.51079893970591 | epot = -74.626249609301 | etot = -54.4566354746306 +785000 ekin = 11.5160383797427 | erot = 8.81490190990078 | epot = -74.7875757641929 | etot = -54.4566354745495 +786000 ekin = 11.3604671764187 | erot = 9.12050352622682 | epot = -74.9376061770405 | etot = -54.456635474395 +787000 ekin = 11.2093970331482 | erot = 9.41374363427949 | epot = -75.0797761415915 | etot = -54.4566354741638 +788000 ekin = 11.0803298420515 | erot = 9.68171559586226 | epot = -75.2186809117856 | etot = -54.4566354738718 +789000 ekin = 10.990015347853 | erot = 9.91340849393361 | epot = -75.3600593153028 | etot = -54.4566354735162 +790000 ekin = 10.9532761013188 | erot = 10.1003645461521 | epot = -75.5102761206814 | etot = -54.4566354732105 +791000 ekin = 10.9812861942009 | erot = 10.2367032936414 | epot = -75.6746249609582 | etot = -54.4566354731158 +792000 ekin = 11.07959853459 | erot = 10.3187114954021 | epot = -75.8549455033984 | etot = -54.4566354734063 +793000 ekin = 11.2461815583943 | erot = 10.3441470521576 | epot = -76.04696408486 | etot = -54.4566354743081 +794000 ekin = 11.4700109610192 | erot = 10.3116670234223 | epot = -76.2383134599886 | etot = -54.4566354755471 +795000 ekin = 11.7325834354277 | erot = 10.2211808754199 | epot = -76.4103997878417 | etot = -54.456635476994 +796000 ekin = 12.0100258299308 | erot = 10.0748477065846 | epot = -76.5415090147597 | etot = -54.4566354782444 +797000 ekin = 12.2771250349956 | erot = 9.8787246438661 | epot = -76.6124851577628 | etot = -54.4566354789011 +798000 ekin = 12.5117241722713 | erot = 9.64405687332679 | epot = -76.6124165243526 | etot = -54.4566354787545 +799000 ekin = 12.6978884572411 | erot = 9.38719424491272 | epot = -76.5417181800251 | etot = -54.4566354778713 +800000 ekin = 12.8269839019128 | erot = 9.12779516055864 | epot = -76.4114145390006 | etot = -54.4566354765292 +801000 ekin = 12.8968371081739 | erot = 8.8858893983962 | epot = -76.2393619816496 | etot = -54.4566354750795 +802000 ekin = 12.9098422516567 | erot = 8.67886362135672 | epot = -76.0453413468272 | etot = -54.4566354738138 +803000 ekin = 12.8709437100201 | erot = 8.51925810389878 | epot = -75.8468372868222 | etot = -54.4566354729032 +804000 ekin = 12.7860755415627 | erot = 8.41392281565234 | epot = -75.6566338295777 | etot = -54.4566354723626 +805000 ekin = 12.6610782480597 | erot = 8.36419460868408 | epot = -75.4819083289771 | etot = -54.4566354722333 +806000 ekin = 12.5011884973858 | erot = 8.36563299489813 | epot = -75.3234569648038 | etot = -54.4566354725198 +807000 ekin = 12.3111195445504 | erot = 8.40891169865597 | epot = -75.1766667162171 | etot = -54.4566354730107 +808000 ekin = 12.095121368734 | erot = 8.48285306305284 | epot = -75.0346099055361 | etot = -54.4566354737493 +809000 ekin = 11.8570912953974 | erot = 8.57364419050982 | epot = -74.8873709604715 | etot = -54.4566354745643 +810000 ekin = 11.6008292340201 | erot = 8.66613366753602 | epot = -74.7235983769252 | etot = -54.4566354753691 +811000 ekin = 11.3302304258769 | erot = 8.74588715341365 | epot = -74.5327530553702 | etot = -54.4566354760797 +812000 ekin = 11.0494304355196 | erot = 8.80043497508578 | epot = -74.3065008872132 | etot = -54.4566354766079 +813000 ekin = 10.7661929388064 | erot = 8.82092143844872 | epot = -74.0437498529341 | etot = -54.456635475679 +814000 ekin = 10.4922967616633 | erot = 8.80392368468693 | epot = -73.7528559227946 | etot = -54.4566354764443 +815000 ekin = 10.1508207490589 | erot = 8.72967512609349 | epot = -73.3371313414895 | etot = -54.4566354663372 +816000 ekin = 10.0080919366186 | erot = 8.60822868160767 | epot = -73.0729560943078 | etot = -54.4566354760815 +817000 ekin = 9.94176631885301 | erot = 8.48405485445375 | epot = -72.8824566317337 | etot = -54.4566354584269 +818000 ekin = 9.81594850430121 | erot = 8.3555940593633 | epot = -72.6281780195219 | etot = -54.4566354558574 +819000 ekin = 9.71985113500631 | erot = 8.23701168824747 | epot = -72.4134982795336 | etot = -54.4566354562799 +820000 ekin = 9.65376512613598 | erot = 8.15015673057928 | epot = -72.2605573107521 | etot = -54.4566354540368 +821000 ekin = 9.62982370506 | erot = 8.1144853144284 | epot = -72.2009444716718 | etot = -54.4566354521834 +822000 ekin = 9.66077700454417 | erot = 8.14425821633497 | epot = -72.2616706720654 | etot = -54.4566354511863 +823000 ekin = 9.75392749286654 | erot = 8.24624180246886 | epot = -72.4568047466621 | etot = -54.4566354513267 +824000 ekin = 9.90828878172196 | erot = 8.41865138430695 | epot = -72.7835756186504 | etot = -54.4566354526215 +825000 ekin = 10.1139944761915 | erot = 8.65151311646557 | epot = -73.2221430475064 | etot = -54.4566354548493 +826000 ekin = 10.3538759474141 | erot = 8.92820306631524 | epot = -73.7387144713783 | etot = -54.456635457649 +827000 ekin = 10.6063389826515 | erot = 9.22772390081661 | epot = -74.2906983441037 | etot = -54.4566354606357 +828000 ekin = 10.8484921435448 | erot = 9.52726891661857 | epot = -74.8323965236266 | etot = -54.4566354634633 +829000 ekin = 11.0588299501949 | erot = 9.80476940800405 | epot = -75.3202348240482 | etot = -54.4566354658492 +830000 ekin = 11.2192526327726 | erot = 10.0413124779358 | epot = -75.717200578269 | etot = -54.4566354675605 +831000 ekin = 11.3164768756616 | erot = 10.2234037407987 | epot = -75.996516084876 | etot = -54.4566354684156 +832000 ekin = 11.3429029406333 | erot = 10.3449490492889 | epot = -76.1444874582283 | etot = -54.456635468306 +833000 ekin = 11.2968956967637 | erot = 10.4085990339157 | epot = -76.162130197922 | etot = -54.4566354672427 +834000 ekin = 11.1823662954097 | erot = 10.4259018262208 | epot = -76.0649035870926 | etot = -54.4566354654621 +835000 ekin = 11.0075932321863 | erot = 10.4150642921595 | epot = -75.8792929875085 | etot = -54.4566354631627 +836000 ekin = 10.7833921149651 | erot = 10.3989545533777 | epot = -75.6389821291538 | etot = -54.4566354608111 +837000 ekin = 10.5209501551067 | erot = 10.4011161497741 | epot = -75.3787017636982 | etot = -54.4566354588174 +838000 ekin = 10.2298721897633 | erot = 10.4412405801904 | epot = -75.1277482274284 | etot = -54.4566354574746 +839000 ekin = 9.91696986338476 | erot = 10.5315530525419 | epot = -74.9051583728945 | etot = -54.4566354569678 +840000 ekin = 9.58610156142556 | erot = 10.6755294545447 | epot = -74.7182664730479 | etot = -54.4566354570776 +841000 ekin = 9.23901842928916 | erot = 10.868774358766 | epot = -74.5644282456966 | etot = -54.4566354576414 +842000 ekin = 8.87685056109889 | erot = 11.1001329244443 | epot = -74.4336189441309 | etot = -54.4566354585878 +843000 ekin = 8.50173060237332 | erot = 11.3524188663853 | epot = -74.3107849279809 | etot = -54.4566354592223 +844000 ekin = 8.11795575234117 | erot = 11.6095427521759 | epot = -74.1841339640736 | etot = -54.4566354595565 +845000 ekin = 7.7323636156346 | erot = 11.8578438186145 | epot = -74.0468428937419 | etot = -54.4566354594928 +846000 ekin = 7.35399612877582 | erot = 12.0875238819869 | epot = -73.8981554697915 | etot = -54.4566354590287 +847000 ekin = 6.99323530269368 | erot = 12.2936929402636 | epot = -73.7435637011866 | etot = -54.4566354582293 +848000 ekin = 6.66076569764054 | erot = 12.4765135053587 | epot = -73.5939146602003 | etot = -54.456635457201 +849000 ekin = 6.3666800328782 | erot = 12.6405664290078 | epot = -73.463881917943 | etot = -54.4566354560569 +850000 ekin = 6.11988143346162 | erot = 12.7936422802312 | epot = -73.370159168615 | etot = -54.4566354549222 +851000 ekin = 5.92776024228382 | erot = 12.9452003507133 | epot = -73.3295960469045 | etot = -54.4566354539074 +852000 ekin = 5.7960279636932 | erot = 13.1047455615212 | epot = -73.3574089783272 | etot = -54.4566354531128 +853000 ekin = 5.72859704154505 | erot = 13.2803568756409 | epot = -73.4655893698171 | etot = -54.4566354526311 +854000 ekin = 5.72746205361538 | erot = 13.4775571124567 | epot = -73.6616546185709 | etot = -54.4566354524988 +855000 ekin = 5.79260154211897 | erot = 13.6986462729931 | epot = -73.9478832678393 | etot = -54.4566354527273 +856000 ekin = 5.92195007058806 | erot = 13.9425386772803 | epot = -74.3211242011602 | etot = -54.4566354532919 +857000 ekin = 6.11148060847962 | erot = 14.2050613164675 | epot = -74.7731773790806 | etot = -54.4566354541334 +858000 ekin = 6.35540247730945 | erot = 14.4795962342016 | epot = -75.2916341666887 | etot = -54.4566354551777 +859000 ekin = 6.64643750031564 | erot = 14.7578922330507 | epot = -75.860965189721 | etot = -54.4566354563546 +860000 ekin = 6.97610349831166 | erot = 15.0308449598814 | epot = -76.4635839158042 | etot = -54.4566354576112 +861000 ekin = 7.33492493635959 | erot = 15.289067930086 | epot = -77.0806283253769 | etot = -54.4566354589313 +862000 ekin = 7.71251467471118 | erot = 15.5231591806985 | epot = -77.6923093157332 | etot = -54.4566354603235 +863000 ekin = 8.09752575485436 | erot = 15.7236923479273 | epot = -78.2778535645947 | etot = -54.456635461813 +864000 ekin = 8.47754136486755 | erot = 15.8810831527511 | epot = -78.8152599810321 | etot = -54.4566354634134 +865000 ekin = 8.83903083983137 | erot = 15.9855505169287 | epot = -79.2812168218629 | etot = -54.4566354651028 +866000 ekin = 9.16752990644855 | erot = 16.0273731149892 | epot = -79.6515384882424 | etot = -54.4566354668046 +867000 ekin = 9.4481948353974 | erot = 15.9975398653769 | epot = -79.9023701691577 | etot = -54.4566354683834 +868000 ekin = 9.66683066871462 | erot = 15.8887400708328 | epot = -80.012206209204 | etot = -54.4566354696565 +869000 ekin = 9.8114021146704 | erot = 15.6964846393668 | epot = -79.964522224461 | etot = -54.4566354704238 +870000 ekin = 9.87390363902202 | erot = 15.4200471695787 | epot = -79.7505862791116 | etot = -54.456635470511 +871000 ekin = 9.85230952587241 | erot = 15.0629113171792 | epot = -79.3718563128587 | etot = -54.4566354698071 +872000 ekin = 9.75218730795529 | erot = 14.6325332985615 | epot = -78.8413560748222 | etot = -54.4566354683054 +873000 ekin = 9.58749579133931 | erot = 14.1394452328893 | epot = -78.183576490343 | etot = -54.4566354661144 +874000 ekin = 9.38014472385971 | erot = 13.5959424946698 | epot = -77.4327226819843 | etot = -54.4566354634548 +875000 ekin = 9.15807680462459 | erot = 13.0147078021408 | epot = -76.6294200673967 | etot = -54.4566354606314 +876000 ekin = 8.95192933203906 | erot = 12.4076841945648 | epot = -75.8162489845978 | etot = -54.4566354579939 +877000 ekin = 8.79071144336724 | erot = 11.7853760071416 | epot = -75.0327229063821 | etot = -54.4566354558733 +878000 ekin = 8.69731943583637 | erot = 11.1566317214023 | epot = -74.310586611744 | etot = -54.4566354545054 +879000 ekin = 8.68495451678148 | erot = 10.5288962872035 | epot = -73.6704862579504 | etot = -54.4566354539655 +880000 ekin = 8.75541640185982 | erot = 9.90888240824182 | epot = -73.1209342642439 | etot = -54.4566354541422 +881000 ekin = 8.89974452930202 | erot = 9.30353954408173 | epot = -72.6599195281517 | etot = -54.456635454768 +882000 ekin = 9.10092859928086 | erot = 8.72108289022328 | epot = -72.2786469450228 | etot = -54.4566354555187 +883000 ekin = 9.33776725236377 | erot = 8.1717467740479 | epot = -71.9661494825224 | etot = -54.4566354561108 +884000 ekin = 9.58873539184783 | erot = 7.66794414584009 | epot = -71.7133149940681 | etot = -54.4566354563802 +885000 ekin = 9.83498174995039 | erot = 7.22368667477458 | epot = -71.5153038810174 | etot = -54.4566354562924 +886000 ekin = 10.0620936935129 | erot = 6.85337791008391 | epot = -71.3721070595131 | etot = -54.4566354559163 +887000 ekin = 10.2607225026047 | erot = 6.57029245227609 | epot = -71.287650410252 | etot = -54.4566354553712 +888000 ekin = 10.4263755446762 | erot = 6.3850930045279 | epot = -71.2681040039977 | etot = -54.4566354547936 +889000 ekin = 10.5586710815122 | erot = 6.30462943881654 | epot = -71.3199359746427 | etot = -54.456635454314 +890000 ekin = 10.6602540895274 | erot = 6.33111707545905 | epot = -71.44800661904 | etot = -54.4566354540535 +891000 ekin = 10.7355099947677 | erot = 6.46170576299619 | epot = -71.6538512118778 | etot = -54.4566354541139 +892000 ekin = 10.7892241407025 | erot = 6.68844891424348 | epot = -71.9343085095022 | etot = -54.4566354545561 +893000 ekin = 10.8253819949029 | erot = 6.99871565288043 | epot = -72.2807331031711 | etot = -54.4566354553878 +894000 ekin = 10.8463299663516 | erot = 7.37610035055649 | epot = -72.6790657734492 | etot = -54.4566354565412 +895000 ekin = 10.8524754865981 | erot = 7.80183940290034 | epot = -73.1109503473759 | etot = -54.4566354578775 +896000 ekin = 10.84258586903 | erot = 8.25664380955676 | epot = -73.5558651377955 | etot = -54.4566354592087 +897000 ekin = 10.8145780999804 | erot = 8.72272211943533 | epot = -73.9939356797506 | etot = -54.4566354603349 +898000 ekin = 10.7665424606173 | erot = 9.1856480440094 | epot = -74.408825965727 | etot = -54.4566354611003 +899000 ekin = 10.6976805035067 | erot = 9.63567769337116 | epot = -74.789993658306 | etot = -54.4566354614281 +900000 ekin = 10.6088887087511 | erot = 10.0681851806665 | epot = -75.1337093507649 | etot = -54.4566354613474 +901000 ekin = 10.5028530073684 | erot = 10.4830654352253 | epot = -75.4425539035738 | etot = -54.4566354609801 +902000 ekin = 10.3836771774617 | erot = 10.8832063666161 | epot = -75.7235190045867 | etot = -54.4566354605089 +903000 ekin = 10.2561979891409 | erot = 11.2723815659219 | epot = -75.985215015189 | etot = -54.4566354601263 +904000 ekin = 10.1252127005267 | erot = 11.6530755865379 | epot = -76.2349237470494 | etot = -54.4566354599848 +905000 ekin = 9.99485047044316 | erot = 12.0247708238758 | epot = -76.4762567544754 | etot = -54.4566354601564 +906000 ekin = 9.86826182518682 | erot = 12.3830923598489 | epot = -76.7079896456546 | etot = -54.4566354606189 +907000 ekin = 9.74769326327307 | erot = 12.7199654419163 | epot = -76.924294166461 | etot = -54.4566354612716 +908000 ekin = 9.6348832193475 | erot = 13.024659584046 | epot = -77.1161782653647 | etot = -54.4566354619712 +909000 ekin = 9.53160068472316 | erot = 13.2853599354225 | epot = -77.273596082726 | etot = -54.4566354625803 +910000 ekin = 9.44009501998267 | erot = 13.4908067508291 | epot = -77.3875372338177 | etot = -54.4566354630059 +911000 ekin = 9.36326455556987 | erot = 13.631625237421 | epot = -77.4515252562038 | etot = -54.4566354632128 +912000 ekin = 9.30446941108009 | erot = 13.7011923330762 | epot = -77.4622972073668 | etot = -54.4566354632104 +913000 ekin = 9.26705259279243 | erot = 13.6961250397873 | epot = -77.419813095607 | etot = -54.4566354630273 +914000 ekin = 9.25372341950282 | erot = 13.6165806075345 | epot = -77.3269394897264 | etot = -54.4566354626891 +915000 ekin = 9.26596340709781 | erot = 13.4664769842524 | epot = -77.1890758535679 | etot = -54.4566354622177 +916000 ekin = 9.30355576104106 | erot = 13.2535559655947 | epot = -77.0137471882823 | etot = -54.4566354616466 +917000 ekin = 9.36426903859647 | erot = 12.9890809272832 | epot = -76.8099854269176 | etot = -54.4566354610379 +918000 ekin = 9.4436910117618 | erot = 12.6869990270094 | epot = -76.5873254992422 | etot = -54.456635460471 +919000 ekin = 9.53522052883235 | erot = 12.3625891360082 | epot = -76.3544451248811 | etot = -54.4566354600405 +920000 ekin = 9.63025415659348 | erot = 12.0308380430208 | epot = -76.1177276594267 | etot = -54.4566354598124 +921000 ekin = 9.71861106513001 | erot = 11.7049052778984 | epot = -75.8801518028528 | etot = -54.4566354598243 +922000 ekin = 9.78920770645238 | erot = 11.3950002815838 | epot = -75.6408434480852 | etot = -54.456635460049 +923000 ekin = 9.83093885318482 | erot = 11.1078500465709 | epot = -75.3954243601764 | etot = -54.4566354604207 +924000 ekin = 9.83367208380175 | erot = 10.8467682564238 | epot = -75.1370758010691 | etot = -54.4566354608435 +925000 ekin = 9.78923699201468 | erot = 10.6122146416912 | epot = -74.8580870949111 | etot = -54.4566354612052 +926000 ekin = 9.69228799632639 | erot = 10.4026778523663 | epot = -74.5516013101013 | etot = -54.4566354614087 +927000 ekin = 9.54094420683278 | erot = 10.2157130837765 | epot = -74.2132927519792 | etot = -54.4566354613699 +928000 ekin = 9.33714598597803 | erot = 10.048997614272 | epot = -73.8427790612797 | etot = -54.4566354610296 +929000 ekin = 9.08668869602515 | erot = 9.90129105968178 | epot = -73.4446152160675 | etot = -54.4566354603605 +930000 ekin = 8.79893949163162 | erot = 9.77317491044917 | epot = -73.0287498614586 | etot = -54.4566354593778 +931000 ekin = 8.48625276387823 | erot = 9.66741161206176 | epot = -72.6102998340871 | etot = -54.4566354581471 +932000 ekin = 8.16311074516661 | erot = 9.58874585511257 | epot = -72.2084920570715 | etot = -54.4566354567923 +933000 ekin = 7.84503269783002 | erot = 9.54303556692145 | epot = -71.8447037202439 | etot = -54.4566354554924 +934000 ekin = 7.54732721406884 | erot = 9.53576382286218 | epot = -71.5397264913837 | etot = -54.4566354544527 +935000 ekin = 7.28379852834082 | erot = 9.57018935595719 | epot = -71.3106233381741 | etot = -54.4566354538761 +936000 ekin = 7.06554340230337 | erot = 9.64555160737715 | epot = -71.1677304635952 | etot = -54.4566354539147 +937000 ekin = 6.89998137838108 | erot = 9.75579580008181 | epot = -71.1124126331005 | etot = -54.4566354546376 +938000 ekin = 6.79024863687593 | erot = 9.88921936744704 | epot = -71.1361034603281 | etot = -54.4566354560052 +939000 ekin = 6.735056987497 | erot = 10.0294464267282 | epot = -71.2211388720331 | etot = -54.4566354578079 +940000 ekin = 6.72907691270157 | erot = 10.1573224430746 | epot = -71.3430348156733 | etot = -54.4566354598971 +941000 ekin = 6.76383923217314 | erot = 10.2535241006628 | epot = -71.4739987947202 | etot = -54.4566354618843 +942000 ekin = 6.82912409651702 | erot = 10.3022923171746 | epot = -71.5880518771031 | etot = -54.4566354634114 +943000 ekin = 6.91476596969959 | erot = 10.294631540558 | epot = -71.6660329744293 | etot = -54.4566354641717 +944000 ekin = 7.0126905355688 | erot = 10.2304790515559 | epot = -71.6998050511037 | etot = -54.456635463979 +945000 ekin = 7.11873167354183 | erot = 10.1191217606733 | epot = -71.6944888970905 | etot = -54.4566354628754 +946000 ekin = 7.23341535199415 | erot = 9.97742521428975 | epot = -71.6674760274804 | etot = -54.4566354611965 +947000 ekin = 7.36083754474229 | erot = 9.82603454655117 | epot = -71.6435075508161 | etot = -54.4566354595226 +948000 ekin = 7.50549771867113 | erot = 9.68450715330014 | epot = -71.64664033044 | etot = -54.4566354584687 +949000 ekin = 7.6683659029019 | erot = 9.56693750753481 | epot = -71.6919388688308 | etot = -54.4566354583941 +950000 ekin = 7.84446366558868 | erot = 9.47955332197239 | epot = -71.7806524467887 | etot = -54.4566354592276 +951000 ekin = 8.02362258961447 | erot = 9.42089965823563 | epot = -71.901157708376 | etot = -54.4566354605259 +952000 ekin = 8.19401979348799 | erot = 9.38404388093099 | epot = -72.0346991361836 | etot = -54.4566354617646 +953000 ekin = 8.34627037925309 | erot = 9.35945524408341 | epot = -72.16236108595 | etot = -54.4566354626135 +954000 ekin = 8.47579105977707 | erot = 9.33731466668423 | epot = -72.269741189478 | etot = -54.4566354630167 +955000 ekin = 8.58263553145364 | erot = 9.3088230317301 | epot = -72.3480940262788 | etot = -54.4566354630951 +956000 ekin = 8.66958271589105 | erot = 9.26689225465248 | epot = -72.3931104336158 | etot = -54.4566354630722 +957000 ekin = 8.73983792560592 | erot = 9.20645883849863 | epot = -72.4029322269823 | etot = -54.4566354628778 +958000 ekin = 8.79532848880433 | erot = 9.12577516403045 | epot = -72.3777391154085 | etot = -54.4566354625737 +959000 ekin = 8.835902661134 | erot = 9.02777800329253 | epot = -72.3203161265399 | etot = -54.4566354621134 +960000 ekin = 8.85930075562983 | erot = 8.9205878787414 | epot = -72.2365240958258 | etot = -54.4566354614546 +961000 ekin = 8.86161651518579 | erot = 8.81766202969833 | epot = -72.1359140054711 | etot = -54.4566354605869 +962000 ekin = 8.83799666715819 | erot = 8.73718807966582 | epot = -72.0318202063664 | etot = -54.4566354595424 +963000 ekin = 8.78340386447636 | erot = 8.70071313768174 | epot = -71.9407524605549 | etot = -54.4566354583968 +964000 ekin = 8.69333156505503 | erot = 8.73109905621387 | epot = -71.8810660785369 | etot = -54.456635457268 +965000 ekin = 8.56440365898252 | erot = 8.84996493880353 | epot = -71.8710040540795 | etot = -54.4566354562935 +966000 ekin = 8.39482523790268 | erot = 9.07485296716098 | epot = -71.9263136607 | etot = -54.4566354556363 +967000 ekin = 8.1846781888089 | erot = 9.41644113231655 | epot = -72.0577547765549 | etot = -54.4566354554294 +968000 ekin = 7.93626974423865 | erot = 9.87613374643838 | epot = -72.2690389464832 | etot = -54.4566354558062 +969000 ekin = 7.65431026887565 | erot = 10.4442911839035 | epot = -72.5552369095158 | etot = -54.4566354567367 +970000 ekin = 7.34450165160811 | erot = 11.1010614724754 | epot = -72.9021985821365 | etot = -54.456635458053 +971000 ekin = 7.01497831129744 | erot = 11.8180138556047 | epot = -73.2896276264596 | etot = -54.4566354595575 +972000 ekin = 6.67661988301637 | erot = 12.5610022013245 | epot = -73.6942575453356 | etot = -54.4566354609948 +973000 ekin = 6.34325563528696 | erot = 13.2935365140779 | epot = -74.0934276115446 | etot = -54.4566354621798 +974000 ekin = 6.03126679097362 | erot = 13.9800756161855 | epot = -74.4679778700673 | etot = -54.4566354629081 +975000 ekin = 5.75832704437232 | erot = 14.5910245182133 | epot = -74.8059870256995 | etot = -54.4566354631139 +976000 ekin = 5.54248690288958 | erot = 15.1042545811179 | epot = -75.1033769468906 | etot = -54.4566354628831 +977000 ekin = 5.40035031846992 | erot = 15.5056612502556 | epot = -75.3626470311247 | etot = -54.4566354623992 +978000 ekin = 5.34501003152772 | erot = 15.7884985247861 | epot = -75.5901440181953 | etot = -54.4566354618815 +979000 ekin = 5.38417633217446 | erot = 15.9518932070765 | epot = -75.7927050007827 | etot = -54.4566354615317 +980000 ekin = 5.51889158471417 | erot = 15.9990584786403 | epot = -75.9745855248341 | etot = -54.4566354614796 +981000 ekin = 5.74308889432877 | erot = 15.9356762595028 | epot = -76.1354006155962 | etot = -54.4566354617647 +982000 ekin = 6.04407260765955 | erot = 15.7687916692143 | epot = -76.2694997391999 | etot = -54.4566354623261 +983000 ekin = 6.40382989934479 | erot = 15.5063975906933 | epot = -76.3668629530592 | etot = -54.4566354630211 +984000 ekin = 6.80095841874027 | erot = 15.1576983608347 | epot = -76.4152922432271 | etot = -54.456635463652 +985000 ekin = 7.21291844146417 | erot = 14.7338425281795 | epot = -76.4033964336627 | etot = -54.4566354640191 +986000 ekin = 7.6182826564102 | erot = 14.2487453062978 | epot = -76.3236634266735 | etot = -54.4566354639655 +987000 ekin = 7.99866441027088 | erot = 13.7195510823837 | epot = -76.1748509560775 | etot = -54.4566354634229 +988000 ekin = 8.34006634570511 | erot = 13.1663738040327 | epot = -75.9630756121665 | etot = -54.4566354624287 +989000 ekin = 8.63350862209283 | erot = 12.6111857670953 | epot = -75.7013298503023 | etot = -54.4566354611142 +990000 ekin = 8.87494555512831 | erot = 12.0760163564726 | epot = -75.4075973712662 | etot = -54.4566354596653 +991000 ekin = 9.06461955888563 | erot = 11.5808385823036 | epot = -75.1020935994709 | etot = -54.4566354582817 +992000 ekin = 9.20608865946024 | erot = 11.1415830195349 | epot = -74.8043071361274 | etot = -54.4566354571323 +993000 ekin = 9.30517812932134 | erot = 10.7686313367174 | epot = -74.5304449223696 | etot = -54.4566354563309 +994000 ekin = 9.36905574689451 | erot = 10.4659766381002 | epot = -74.2916678409224 | etot = -54.4566354559277 +995000 ekin = 9.40554136791977 | erot = 10.2310751483189 | epot = -74.0932519721565 | etot = -54.4566354559178 +996000 ekin = 9.42266810589654 | erot = 10.0553042346563 | epot = -73.9346077968042 | etot = -54.4566354562514 +997000 ekin = 9.42843932290709 | erot = 9.92490942412143 | epot = -73.8099842038803 | etot = -54.4566354568518 +998000 ekin = 9.43069348818201 | erot = 9.82234985048033 | epot = -73.7096787962734 | etot = -54.4566354576111 +999000 ekin = 9.43700002899931 | erot = 9.72798019137154 | epot = -73.6216156787951 | etot = -54.4566354584243 +1000000 ekin = 9.45454475451511 | erot = 9.62197027181692 | epot = -73.5331504854816 | etot = -54.4566354591496 + 1000000 352.42265 -75.546285 2.0131342 -64.078606 -0.0098335381 39304000 +Loop time of 10.2487 on 4 procs for 1000000 steps with 10 atoms + +Performance: 143.822 ns/day, 0.167 hours/ns, 97573.589 timesteps/s, 975.736 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.464 | 4.1822 | 5.9402 | 50.2 | 40.81 +Bond | 0.13841 | 0.18486 | 0.23656 | 8.9 | 1.80 +Neigh | 0.006895 | 0.006952 | 0.007001 | 0.1 | 0.07 +Comm | 2.2239 | 4.2461 | 5.1692 | 57.6 | 41.43 +Output | 0.059508 | 0.061929 | 0.066381 | 1.1 | 0.60 +Modify | 0.37634 | 0.4606 | 0.52884 | 10.0 | 4.49 +Other | | 1.106 | | | 10.79 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring new file mode 100644 index 0000000000..33f6115ae5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring @@ -0,0 +1,622 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +148 atoms +4 atom types +148 bonds +1 bond types +148 ellipsoids + +0 851 xlo xhi +0 851 ylo yhi +0 851 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 208.31885120063512 209.07830059400624 213.0216021921939 1 1 1.0016462505133576 0 0 0 +2 4 208.94483576838627 206.4448010919165 216.6882923344523 1 1 1.0016462505133576 0 0 0 +3 3 211.56385346871699 204.30406864289688 220.11920728875927 1 1 1.0016462505133576 0 0 0 +4 2 214.31495335572012 204.35063728809808 223.61677544780568 1 1 1.0016462505133576 0 0 0 +5 1 217.30951997235965 206.16090626093134 225.4674912137906 1 1 1.0016462505133576 0 0 0 +6 2 219.30502197188136 209.00909667501074 227.49674701236893 1 1 1.0016462505133576 0 0 0 +7 3 219.83292281044646 212.19753274141107 230.53026977239148 1 1 1.0016462505133576 0 0 0 +8 2 218.93091557749156 214.31473141418766 234.6931272540053 1 1 1.0016462505133576 0 0 0 +9 4 220.32518751145957 214.85183803522298 239.6469648355356 1 1 1.0016462505133576 0 0 0 +10 2 219.79275827382872 213.3404053532149 243.70006386710043 1 1 1.0016462505133576 0 0 0 +11 3 220.70928151349608 210.21381004200654 247.14815553587854 1 1 1.0016462505133576 0 0 0 +12 2 223.67193733154724 208.04535577836813 249.67978988879284 1 1 1.0016462505133576 0 0 0 +13 2 227.31016552169513 206.16686658451448 251.61597827076264 1 1 1.0016462505133576 0 0 0 +14 1 231.80592101718645 204.9336536048614 251.53105173903185 1 1 1.0016462505133576 0 0 0 +15 2 236.2250804923752 205.47987477011685 250.98539881261863 1 1 1.0016462505133576 0 0 0 +16 3 240.0068773257833 207.77004331975903 249.53594241966383 1 1 1.0016462505133576 0 0 0 +17 1 242.98566065658693 210.5462682234126 249.63496548893542 1 1 1.0016462505133576 0 0 0 +18 4 245.42888445426894 214.27953740691964 250.53493716205472 1 1 1.0016462505133576 0 0 0 +19 2 248.78751685377597 216.90541434653767 253.53160552044426 1 1 1.0016462505133576 0 0 0 +20 4 251.39963359406735 218.16175894319667 257.62870661099066 1 1 1.0016462505133576 0 0 0 +21 2 255.5677235249031 217.61926364274564 260.07819570237643 1 1 1.0016462505133576 0 0 0 +22 3 259.63024332567574 215.18262726567113 260.69715353283686 1 1 1.0016462505133576 0 0 0 +23 1 263.1457867599882 212.6433935962059 258.9487935453862 1 1 1.0016462505133576 0 0 0 +24 1 266.3827446371434 210.87213953618837 256.26055100860737 1 1 1.0016462505133576 0 0 0 +25 2 267.97463902393866 210.20760693366043 251.4251108047254 1 1 1.0016462505133576 0 0 0 +26 3 270.07811694250654 210.90888555541903 247.7392596432837 1 1 1.0016462505133576 0 0 0 +27 1 271.09287437447114 213.11656552311496 244.5712139335691 1 1 1.0016462505133576 0 0 0 +28 4 272.8644901379567 216.09853596389848 242.34668607897146 1 1 1.0016462505133576 0 0 0 +29 3 277.14925724680575 218.15361661850437 241.02448320337692 1 1 1.0016462505133576 0 0 0 +30 2 281.6281862385014 219.54423347807102 240.83577460409623 1 1 1.0016462505133576 0 0 0 +31 4 285.53553117381364 218.07611082158127 239.4456849189117 1 1 1.0016462505133576 0 0 0 +32 2 288.8938226529956 215.3666526766779 237.57548982559325 1 1 1.0016462505133576 0 0 0 +33 1 291.12514756370877 212.98912935663924 233.8324040870632 1 1 1.0016462505133576 0 0 0 +34 4 291.3890795510732 210.45844522291486 230.3986316964525 1 1 1.0016462505133576 0 0 0 +35 2 290.3105820760069 208.74036664050792 226.7042745336879 1 1 1.0016462505133576 0 0 0 +36 4 289.18201447621146 208.91363527052587 222.89820557251684 1 1 1.0016462505133576 0 0 0 +37 2 288.971153902218 209.4805264669763 218.28666756836168 1 1 1.0016462505133576 0 0 0 +38 4 288.3534988328343 212.6173536934077 215.1661607036478 1 1 1.0016462505133576 0 0 0 +39 3 290.5684723991064 215.9608847032356 212.4583306861778 1 1 1.0016462505133576 0 0 0 +40 1 292.68130870382674 219.40449003374115 209.55910765683777 1 1 1.0016462505133576 0 0 0 +41 4 295.442338041982 219.36246849520484 206.48916887364152 1 1 1.0016462505133576 0 0 0 +42 2 296.36417522086 218.26244483114334 201.69379456148616 1 1 1.0016462505133576 0 0 0 +43 1 296.0323698080443 215.8225532800091 197.3280985778793 1 1 1.0016462505133576 0 0 0 +44 4 294.6530843322007 212.83142447716733 193.82965995050543 1 1 1.0016462505133576 0 0 0 +45 4 293.09410894134015 209.80599344824577 192.16605946359905 1 1 1.0016462505133576 0 0 0 +46 2 288.83490978178446 208.30134671602775 191.4877951864582 1 1 1.0016462505133576 0 0 0 +47 3 284.41597526830526 208.24835045301987 190.80522332231112 1 1 1.0016462505133576 0 0 0 +48 3 280.435589003895 210.25289346065463 190.2013738364397 1 1 1.0016462505133576 0 0 0 +49 1 276.458218418495 212.91127251248324 189.31964814095224 1 1 1.0016462505133576 0 0 0 +50 4 274.110573437327 215.08405186209467 186.3098121169227 1 1 1.0016462505133576 0 0 0 +51 2 272.2617942946457 216.3726311673256 182.27450679276578 1 1 1.0016462505133576 0 0 0 +52 2 269.83153994135154 216.05780869626503 177.8206876525648 1 1 1.0016462505133576 0 0 0 +53 3 267.4176400816519 213.93217536542784 174.3937134479138 1 1 1.0016462505133576 0 0 0 +54 2 263.3829580061682 212.17957495128988 172.47054426846077 1 1 1.0016462505133576 0 0 0 +55 2 259.23622219283226 208.62789572578382 172.79202606983338 1 1 1.0016462505133576 0 0 0 +56 1 254.9232399751811 207.98723446147798 174.1700423374239 1 1 1.0016462505133576 0 0 0 +57 1 251.01429470107985 207.4727826811597 176.6191860923174 1 1 1.0016462505133576 0 0 0 +58 4 247.503087519173 208.84937318781766 178.95270962305977 1 1 1.0016462505133576 0 0 0 +59 3 244.61228396290568 211.4487115261513 181.15392286257216 1 1 1.0016462505133576 0 0 0 +60 2 242.5582847227905 215.2537157253442 181.8226233142989 1 1 1.0016462505133576 0 0 0 +61 3 239.6649079158646 218.62799057023 180.73365427978584 1 1 1.0016462505133576 0 0 0 +62 2 235.1055006856569 219.4991097490642 179.19993338536528 1 1 1.0016462505133576 0 0 0 +63 2 230.06536838356837 218.20707751777684 178.12542542954407 1 1 1.0016462505133576 0 0 0 +64 1 226.19712505087438 216.01242228173862 178.66827050301285 1 1 1.0016462505133576 0 0 0 +65 4 223.80183977746594 212.48637324492603 181.4677574683601 1 1 1.0016462505133576 0 0 0 +66 2 223.35826983209282 209.42164303546804 184.31154729173656 1 1 1.0016462505133576 0 0 0 +67 4 223.115707961134 207.64116343000455 187.8227276328026 1 1 1.0016462505133576 0 0 0 +68 3 223.1828783897832 207.2041863918756 192.56176469772987 1 1 1.0016462505133576 0 0 0 +69 4 222.9562562898953 209.33623615586666 196.6941257026712 1 1 1.0016462505133576 0 0 0 +70 2 221.66690235711982 212.16853654386955 200.42093434949206 1 1 1.0016462505133576 0 0 0 +71 3 218.49749796817483 214.58613674743094 202.99887088045244 1 1 1.0016462505133576 0 0 0 +72 2 214.79843871210093 215.83998598169165 204.93838976343113 1 1 1.0016462505133576 0 0 0 +73 3 211.43258956470967 215.7076069451841 207.4075522992357 1 1 1.0016462505133576 0 0 0 +74 2 208.89304193837674 212.96791745700727 209.88970503949264 1 1 1.0016462505133576 0 0 0 +75 3 218.04384080398626 208.8517661220443 212.25851740130685 2 1 1.0016462505133576 0 0 0 +76 2 216.5892197279808 206.99598258539012 208.2068688237662 2 1 1.0016462505133576 0 0 0 +77 3 213.50296493867867 205.91838818342708 204.7824350973285 2 1 1.0016462505133576 0 0 0 +78 2 212.40344730057544 207.07794779056923 200.15488529641686 2 1 1.0016462505133576 0 0 0 +79 3 212.49899284410188 209.585331832834 196.59639195093382 2 1 1.0016462505133576 0 0 0 +80 1 213.8718296204717 212.43788517712443 194.07978733684686 2 1 1.0016462505133576 0 0 0 +81 2 217.77995345895644 215.8195741549278 192.62165385854775 2 1 1.0016462505133576 0 0 0 +82 1 221.28004012766087 217.1654248225849 190.47251220533374 2 1 1.0016462505133576 0 0 0 +83 3 225.8620451555664 217.7952321162026 189.70184485639834 2 1 1.0016462505133576 0 0 0 +84 1 229.11796505110405 216.62355134353226 188.55566261486354 2 1 1.0016462505133576 0 0 0 +85 4 231.93009597179287 213.28552897804775 187.18308633796394 2 1 1.0016462505133576 0 0 0 +86 3 233.8457023652249 210.92567784153482 183.76710295197495 2 1 1.0016462505133576 0 0 0 +87 3 235.10900957816648 209.21540627355986 179.91110079537762 2 1 1.0016462505133576 0 0 0 +88 2 237.54221305824186 209.88061882623805 175.87474946957948 2 1 1.0016462505133576 0 0 0 +89 3 240.73227695628347 211.91788237876028 172.5923540320211 2 1 1.0016462505133576 0 0 0 +90 2 244.20465175243865 215.00793672836622 171.518087640663 2 1 1.0016462505133576 0 0 0 +91 1 248.409983413366 216.8790144672266 172.84039701116973 2 1 1.0016462505133576 0 0 0 +92 4 252.3613185226405 217.80167017847748 174.7982475734568 2 1 1.0016462505133576 0 0 0 +93 4 255.03798994310935 216.90557703947596 178.41643036458865 2 1 1.0016462505133576 0 0 0 +94 3 258.0123600922758 214.0688621082654 181.3748252106654 2 1 1.0016462505133576 0 0 0 +95 3 261.4793208403472 211.18651636405338 182.10154093744066 2 1 1.0016462505133576 0 0 0 +96 2 264.61342330509945 208.4069633573196 182.13340389630036 2 1 1.0016462505133576 0 0 0 +97 3 268.1423255602099 206.43410772886958 180.6438100024248 2 1 1.0016462505133576 0 0 0 +98 3 272.6968293511453 206.12748243877718 180.10513377562995 2 1 1.0016462505133576 0 0 0 +99 1 277.10377489948667 208.1005328826892 179.3644456424518 2 1 1.0016462505133576 0 0 0 +100 4 281.00559845205873 211.06408209877605 180.10786289756504 2 1 1.0016462505133576 0 0 0 +101 2 284.60417782769156 214.3962696861514 181.99641804441617 2 1 1.0016462505133576 0 0 0 +102 2 286.60418124482914 216.5009851375199 185.7625155225522 2 1 1.0016462505133576 0 0 0 +103 3 287.3342876501778 217.90577178570192 189.82320249461165 2 1 1.0016462505133576 0 0 0 +104 1 287.1580072830518 218.24647026624564 194.54524399609593 2 1 1.0016462505133576 0 0 0 +105 1 285.97555699942546 216.4030183962319 198.00226153513316 2 1 1.0016462505133576 0 0 0 +106 4 286.9784674182509 213.80941634861662 200.984054131366 2 1 1.0016462505133576 0 0 0 +107 3 289.7070250162039 211.13118523574875 203.5459670820893 2 1 1.0016462505133576 0 0 0 +108 1 293.7348288391273 209.76614933968972 205.9159671580589 2 1 1.0016462505133576 0 0 0 +109 4 298.0470912443835 210.3476646132807 209.22602515661964 2 1 1.0016462505133576 0 0 0 +110 2 299.3727498239561 211.18882961507936 213.32359581947546 2 1 1.0016462505133576 0 0 0 +111 1 298.71438019179976 213.36502754336712 217.80809292107566 2 1 1.0016462505133576 0 0 0 +112 3 297.5778290486891 215.80813084505792 221.52375033983938 2 1 1.0016462505133576 0 0 0 +113 1 293.84181972000164 218.12459328726527 222.52194563573968 2 1 1.0016462505133576 0 0 0 +114 3 289.72480591547844 219.18763960036753 224.20582823532217 2 1 1.0016462505133576 0 0 0 +115 1 286.10060227835305 218.2366927723458 227.3329804786708 2 1 1.0016462505133576 0 0 0 +116 4 282.4274439426548 215.8348128129646 228.50667608915776 2 1 1.0016462505133576 0 0 0 +117 3 280.30736615533436 212.87615928361103 231.93191134907437 2 1 1.0016462505133576 0 0 0 +118 1 280.4957715892933 209.81978142604717 235.78978894134258 2 1 1.0016462505133576 0 0 0 +119 3 281.1124372652675 209.1630066603096 240.4037199441234 2 1 1.0016462505133576 0 0 0 +120 2 280.6004552189253 209.5904328052497 245.12986147761828 2 1 1.0016462505133576 0 0 0 +121 1 279.7088300157109 212.49871921998974 249.6398422165285 2 1 1.0016462505133576 0 0 0 +122 4 277.5145094311825 215.74407956221037 251.87908394986235 2 1 1.0016462505133576 0 0 0 +123 2 274.0292663881701 218.98094440600102 252.4720990110135 2 1 1.0016462505133576 0 0 0 +124 3 269.4802808363886 220.3779076053549 252.2846885821039 2 1 1.0016462505133576 0 0 0 +125 4 265.18702541695495 219.66875534535617 251.05221442068142 2 1 1.0016462505133576 0 0 0 +126 4 261.1973441761709 217.60856802642994 250.32297289687062 2 1 1.0016462505133576 0 0 0 +127 2 258.42965815651195 214.5285058619342 250.70264078825883 2 1 1.0016462505133576 0 0 0 +128 3 257.40131364348747 210.82918968859514 252.82205800210747 2 1 1.0016462505133576 0 0 0 +129 1 254.09665907944853 208.48587191866105 255.29832851571967 2 1 1.0016462505133576 0 0 0 +130 3 249.14711800822565 207.4790641809653 257.14454107837594 2 1 1.0016462505133576 0 0 0 +131 1 245.16232229032394 208.6542795519212 259.30366719951866 2 1 1.0016462505133576 0 0 0 +132 4 241.6088192401875 210.27052783917878 259.77711048596495 2 1 1.0016462505133576 0 0 0 +133 2 237.60579348133834 211.5677601936723 258.4967443170624 2 1 1.0016462505133576 0 0 0 +134 3 234.31563856213194 213.7023345421011 256.67498877187217 2 1 1.0016462505133576 0 0 0 +135 4 232.04178676973854 215.2247580978991 252.4887135012261 2 1 1.0016462505133576 0 0 0 +136 3 231.84989854624848 214.78206092351417 248.38409354076154 2 1 1.0016462505133576 0 0 0 +137 3 230.23584615132918 213.90825105541285 244.25659773796446 2 1 1.0016462505133576 0 0 0 +138 2 228.72514438427442 210.55975546279873 240.93389432997455 2 1 1.0016462505133576 0 0 0 +139 3 226.50901828126607 207.7720868061071 238.77244759668554 2 1 1.0016462505133576 0 0 0 +140 1 222.69524184571324 205.4563710695796 237.54896302353555 2 1 1.0016462505133576 0 0 0 +141 3 217.75254577305915 204.6697036863105 236.7300149978949 2 1 1.0016462505133576 0 0 0 +142 2 213.36264669166687 205.6664161637754 235.057769544392 2 1 1.0016462505133576 0 0 0 +143 3 210.36056196219099 208.22961038909222 233.43624218141468 2 1 1.0016462505133576 0 0 0 +144 4 209.52101940489996 211.7474752490511 229.6093465145509 2 1 1.0016462505133576 0 0 0 +145 3 210.0346178174762 213.46103317355895 225.4432866022292 2 1 1.0016462505133576 0 0 0 +146 2 212.1036301773736 214.37817428934144 222.09240510601887 2 1 1.0016462505133576 0 0 0 +147 1 214.8007196331168 213.86842062768343 219.12311053490302 2 1 1.0016462505133576 0 0 0 +148 4 217.11029191388695 212.18186978209044 215.47812529247457 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00041441960428137935 -0.00044093526915074335 -0.0002769004051949902 0.4671811380872407 -0.45316000711452054 0.030147401411566938 +2 -0.0007883200593843776 0.0002582267767411247 -0.00015788826223433837 -0.9981841013239229 0.9031525891258723 -0.4463027445462194 +3 -0.00032890342226527046 0.00021454292082771174 0.0006588673608947611 1.6856487176959336 0.15828183663773915 -0.2816792383591273 +4 0.0006226412184223278 -0.0004819430644898339 0.0011543818273686507 0.771113570326925 0.9667209836529702 0.5390145490152992 +5 0.0008444214308690865 0.0006267645341900317 0.0009246638392575237 -0.9987251151971048 0.3864646803189593 -0.7699530964442148 +6 0.0009763171425943993 -0.0003909887231919038 -0.0009121871394260499 0.7366273192130102 -1.0054394417185868 0.7471606181669701 +7 -0.0003964811445218345 -0.0004173285602521412 -0.0007056214158470973 0.06052108734325723 -0.29784593755108146 0.7316972423378784 +8 3.7047285926338676e-05 -0.0002720689524084308 -0.00034613908102107556 0.20653978207022358 -0.5600630808371041 -0.7544747714740252 +9 -0.0007009303824597543 0.001556981461008396 0.0012173625702768208 -0.3788471824273982 0.42127744223658237 0.706230160987193 +10 -0.0015981160984836474 0.0004624234429405509 0.000633042527195227 0.9137264942274623 -0.0097229359145721 -1.5620769285620402 +11 -0.0006131679864152933 -0.0002837317754898309 -0.000596160114576507 -0.16060842579146267 -1.4682292580341976 1.662901421705255 +12 0.0014114099463271759 0.0013414818109726508 -0.0003789171466630028 0.2592330791173297 0.829986229089849 0.9413867863151553 +13 0.0007570391002086509 0.0008025872372338182 -7.972953403202178e-05 -0.17099323265046504 0.003517188802442484 0.5961537792303933 +14 -0.00046259381441702234 -0.00090135523551774 -0.00025506367753356103 -0.8790499857371116 0.6176988758143042 0.05832877360454661 +15 0.0017736622371445178 -0.00021639401439837712 0.0010865438562664787 -0.13139209450799721 0.8624674720612805 -0.011036817907692937 +16 9.079351638896072e-05 0.0006800971201785199 -0.00046628761539115553 0.7977461182616878 0.8586300458614435 0.5367785839788761 +17 0.0003320853011294431 4.9782060934935786e-05 -0.0010221421644623877 -0.6443212440432361 -0.11357760375273049 0.850108891065061 +18 -0.001273799512678254 0.0011802538929646376 0.00034715679420532845 1.148914164227578 -0.5610176349462389 0.5244301492446057 +19 -0.0020462501335023037 -0.0008081103285391302 0.0004315854879938803 -1.089683852796499 -0.32463478354041436 -0.7265732502745839 +20 -8.915796710513424e-05 0.00038580427801161824 -0.00046526527667176273 0.9097166769703294 0.5738252017630338 -1.29062344651377 +21 0.001415496055715896 0.0004065686658735653 -0.00010989062666979347 -1.1571187373784757 0.023561693505977636 -0.2263304187071502 +22 -0.0008503530592149795 2.8074460028882493e-05 0.00198633110988951 -0.4436460810940315 0.7384999777235214 1.558875871313546 +23 0.001213257612781923 0.0006312085806837118 0.00029437342449475603 0.6298784491419476 2.0523178203868553 -0.6191528692800492 +24 -0.0002744446284938336 -0.0011191784233664152 -0.000707033966844946 -0.09130366470337603 0.6760929751938499 1.0349559780864541 +25 0.0009651532852808743 -0.0011155857115756785 0.0007545732220657096 -1.2532487137150916 0.3253456368605829 -0.5895446662565031 +26 0.0013519355559207951 -0.0003602465335484942 4.0583375777164296e-05 0.3822696974424084 0.08729032133339974 0.41452369513711473 +27 -0.001665301320612367 -0.0007705885202069591 0.0005018578609282953 1.1334536456402204 1.9176030539077622 0.10183970014017323 +28 0.001737706168775158 8.21782568605148e-06 -0.0008049720960126812 -0.7476612511274086 2.2303524147696283 -1.0960603548956669 +29 0.001183967869191855 0.0007794707767112501 0.0011572550877270184 -0.8726708311148604 1.0159045767027794 -0.418256497806968 +30 0.00022506137173594954 0.0007997074716567607 -0.0007511442272268112 0.8112527327298255 -0.05903807219870134 0.623173366659473 +31 -0.0008847110697388197 -0.0003554831779230716 -0.0009329868015323094 0.5545451516333009 -0.29871375676152245 0.0890228395420963 +32 -0.0011265435872626274 0.00039619848780672557 -0.0012459482196480228 1.4457577029507602 -0.06889896003288522 -0.22324642105659825 +33 0.00023845768588633132 0.00044987471851870743 9.299879812422249e-06 0.7170427987947958 0.4983890283165274 0.4217807571946686 +34 8.32516030278601e-05 0.00021623128235669596 0.00028842186460696786 -0.7259246562112577 0.5751658269069845 -0.3694177872395038 +35 -0.00041861134337793226 -0.00020890877766567396 -0.0003835693263263161 -0.04356698055332095 0.4829754783161558 -0.7868946492403924 +36 -0.0021310793657824626 0.0005296179189949723 -1.836376297756258e-05 -1.6518357943020405 1.1542189579552737 -0.8600083978480586 +37 0.00034819323635394933 0.0005277328535131145 -0.0007890234683185679 0.06901830182094872 -1.0710751951395068 -0.9003668790915229 +38 -0.0004306890871425647 0.0007084036672237173 5.4006247807143286e-05 -0.29670175877751875 0.9535854791259951 1.3068905353981062 +39 -0.00032734838061953083 5.4267842460482285e-06 0.00035178461613378674 0.4482978794046991 0.2585368302398761 -1.4948626345393037 +40 0.000425960963436888 0.0004866264349846475 -0.00032754331069256257 1.354357422327269 -1.7371693097824732 -0.5387472817872587 +41 -0.00031121156230807574 -0.000557408138619122 0.0004581712062516314 -0.2462511006049055 0.754914814110346 1.5214208316099158 +42 0.0006138294415283338 -0.001475734146105284 0.0006932832392585454 -0.4279126916663162 0.31475284637140866 0.4947719379913577 +43 -0.00032901346057991044 0.002088241897437943 4.007591827893774e-06 0.8310167656169738 -2.0323789115861537 1.0346001003326915 +44 -0.00037100941050768806 -0.0006450300422373223 -0.000991826582086897 1.677913872230059 1.0355469382794293 -1.3207502139903968 +45 -0.0014015731274973644 -0.0012218924243723739 -0.00038363514183312886 0.21441712996148996 1.0043730062590748 -0.21165269663622438 +46 -0.0004431983077692244 0.0002428406842882312 -0.0006968537750801398 0.019488989787254087 0.5074153748008283 0.32784234392500033 +47 0.0002539699490763818 0.00013063672010696437 -0.0005621326124479586 1.1289132857339166 -0.4336732389495026 -1.4418229599456827 +48 0.0004898689039600226 0.0007527815950569443 0.00017691726070110023 -0.04005858674195536 -0.3740447543467191 -1.5655401179647614 +49 0.0001564078262564333 0.0013899183819377587 0.002136610172630379 -0.889719403762743 -0.2599617169154644 0.1451237505291117 +50 0.0010371837267272566 -0.00035833149145438357 -0.0003714320448076416 0.29638519543410047 -0.3977494984303205 -0.6105638314847442 +51 0.0009820602635995975 0.0007300099198006708 0.0001445457759367302 -0.7729541689963864 0.23499445513191905 -0.4948714964687896 +52 -0.0005457475822861008 -0.0006139596879639669 0.0001276859480116569 -1.2819675747397143 -0.9022146501313074 0.5188110087927617 +53 -0.0013460292907985106 -0.0006045929031479083 0.0009730685711565265 -0.5604204014611567 0.6294902790250949 0.30894138636009333 +54 0.0016274959548552353 -0.00034228237517440935 -0.00033120130942141594 0.8479051878078213 1.2771867984242118 0.52164182542914 +55 -0.0004834266647931496 -0.00020468767210863722 0.0005357651280403127 0.5748160751561723 0.8323411456475563 0.3520914227622347 +56 0.0004006310009063323 0.0004333955160002978 -0.00029974077755727616 0.21614599123688852 -0.20213469273624976 1.228193321040514 +57 0.00018436095379532414 0.0015151679397907168 -0.0008392194652949486 -1.3778465339123198 -0.08543711080164341 -1.3168477137462207 +58 -0.00026831588288024627 0.0004916472396323976 -0.0003466761300936674 -1.927389116565991 0.9121987357722435 0.6675708203587036 +59 -0.0006258690548135083 0.001297622079709614 -0.0008844486928368857 0.3311157072888594 0.7983313017995447 1.1270556542532257 +60 -0.00018043015007094488 1.568633521465739e-05 2.4469889031939575e-06 0.6098608205841689 0.06719653600738755 -0.6226068737246789 +61 0.0006670186871407943 0.0009368758878619058 -0.0006536612657749543 -0.08245254775216962 -0.13267665294317502 0.07402067490225707 +62 0.00024971794567419547 -0.00022528002682063684 0.0010317709111284002 -0.9577657247991458 -0.465567893792205 0.5392831535575356 +63 -0.00039872166876622647 0.001114681131409033 -0.00046664584809481623 0.5614397921385779 -0.03676601977717225 0.9239434081307943 +64 -0.00022428609950955975 -0.0012092952670300532 0.0003990757469131255 -1.3388937939722194 0.4998474396687487 1.007959495302009 +65 -0.0004760321453345616 -0.001118005263589924 -0.0018913930687617015 -0.004769150595413406 0.18816230253856664 0.8465936030278335 +66 -0.000569604752461696 0.0013664722826310341 0.0011885134090689172 -1.2862730133083389 -1.725300067226994 0.2460409197199418 +67 -0.0008303642114678211 -4.6765476279521475e-05 0.00013538897487258477 0.45014165664147954 -1.5560912795384267 0.49435961844291937 +68 -0.0004166480989256062 0.0007419400328216953 0.001640065264820625 0.8519022828028688 0.7773786853644404 0.10107332851893677 +69 0.000715049387221894 -0.0007845722675302896 0.00011171267588401845 1.4124312729529342 0.6732975396570777 -1.314868900890707 +70 0.0002899597770195227 0.000960176245563633 -1.2369804764834543e-05 -0.32958544017179037 -2.194591749536253 -0.013996371604443652 +71 -0.000784599438062652 -0.0007745814721290174 -0.0015598831332579418 -0.3116052477363819 0.16420020898354412 -1.6475074357573227 +72 -0.0012109413821898103 -0.0010259792078996565 0.002009002297714139 0.9464894936396385 -0.38422490798865216 -0.11388633123866836 +73 -0.0005770654505789276 0.0013960028145465113 -0.0009586405157593675 -2.2010719253995727 -0.5064523326977327 1.5912594523789898 +74 0.00045897496166799693 -0.0003571250431536989 0.00013956166316199796 0.36653957339486676 0.7750720539917312 2.2825538122361007 +75 -0.0007635787543225344 0.0009151095119275483 0.0003621989039139825 0.7533600338402616 -0.03709654588161272 -1.5048387303147006 +76 -0.0017782702176303371 -0.0001422139697962813 3.268639826972334e-05 1.0766718044834034 0.22754200372682035 1.4094207128249334 +77 -0.0009944633549961689 -2.7185643785831554e-05 0.00035935779588646224 -0.6249513355327749 0.026376668634114326 -0.5196033249835427 +78 0.0014525047108631406 -0.0002635250122154471 0.0002946308782002014 -1.0671559183404153 -0.1420073799791104 -0.8090786443688043 +79 -0.0001738312018541894 -0.0007956971705519024 0.0007051012709860657 0.9916562444273318 0.475176667924977 0.5186997764671554 +80 0.00020560278909850191 -0.00023794602258757743 9.508202338166986e-05 -0.2755538757376673 -0.08313141332877286 0.1736802978231154 +81 0.0007960466599558679 0.00019636226289575923 -0.00026344322077701926 0.1099307676035118 0.2970133171513775 -0.39383055555986834 +82 -0.0006439151111143676 0.0007368202530057124 -0.00020757692084898483 0.46488765978295077 -0.9104435244182589 -0.7977412027945551 +83 -0.0016373958881352256 -0.0008034248902800111 -0.0006475209926272188 -1.0629433685117573 0.32694393784433146 -0.38144155381771266 +84 -9.349877721927945e-05 -0.0012837405933129888 -0.0006913804447077405 0.005372083699246987 -0.5390925149085727 -0.2777575459740771 +85 7.175984873377987e-05 -8.188145840067058e-05 0.0002476795327649455 -0.4292240517999446 0.8471718983985552 -1.379191667891945 +86 -0.0019361003225944666 0.0008281345158297657 0.0012385275618332736 0.40376229600085867 -0.2593622200277787 -0.17852822534847618 +87 0.0013350477089695762 0.0016805760989646486 -0.00011902052738513388 0.6351408631430563 0.8905103709996127 0.6769065521869173 +88 -0.0006559832276122308 0.001068966018238896 6.191198328022662e-05 0.7743332510873531 -0.5636639470178074 0.881565119273955 +89 -0.000730455146994518 -0.0019469540223469542 0.00034279428798091206 -0.6705207281868615 0.6731271636970831 0.11003603539529515 +90 0.0005181357116835608 -6.261673348842832e-05 -0.0012048597515897858 -1.616761818914026 -0.13934277940905304 0.39022517259497297 +91 0.0006963262662605267 -7.783665730819486e-05 0.00011631757641122484 -0.3235934304904304 0.2505540998731511 -0.12891213834749454 +92 0.0011733692549690815 0.0012573921682906917 -0.001115727606719598 2.0498551640221705 -0.21195045002905308 1.5462260089037279 +93 0.0003012217343432592 0.001554968567194936 -0.00019150686295984871 -1.3764375241458235 -0.7169856499022497 -0.37962935868578923 +94 -0.001071413456691653 -0.0004530890205228453 0.000676953628648073 0.04300759511723225 0.4315824556425482 -1.6513162225610292 +95 -3.462073031939998e-05 -0.0007341336126085571 0.0007750028474385615 -0.01831437912190255 0.6452234717715252 0.5634104621702328 +96 0.00016908537517974456 0.0006881867158179877 -9.660314652542665e-05 0.750539978335223 0.3644557523491205 -1.149167318038805 +97 -0.0010727177207611647 -0.0002805275665690652 0.0009397207677218869 -0.6339140219416552 1.0638581171311459 0.4915823701624352 +98 9.141003584129238e-05 -0.0001182773394138833 -0.00017713640126118887 1.4896363726120205 0.725712306523633 -0.6955334599959595 +99 -0.0005329796862308534 -0.0002213644188271466 -0.0006880914995187214 1.3214262974710724 -0.5269665401199022 -0.5922300334343619 +100 -0.0002782784640981771 0.0004974233985925297 -0.001010298225495541 -0.9078341914823335 -0.535657056472583 0.26649700017402456 +101 0.000707029389827628 -0.0009053753028934495 -0.0005667802283044673 -0.6903835242905281 0.08929827857526158 0.89536066198302 +102 -0.0005252229792661067 0.0016195606485275703 -0.0006118175800384144 0.590342438029956 0.9957317636289214 2.2899526993955805 +103 0.0005513903544292183 -0.0006753190874512704 0.0008720377845095684 -1.8485190567648884 -0.5444534851188696 -0.049430494185178954 +104 -0.0005963338052002674 0.0018664586177513723 -6.124459534834667e-05 -1.7400426438973087 -0.8933939097574652 1.3270715145663594 +105 0.00018944831231515656 -0.0004257936154314862 -0.0002325330225103875 -0.20831100370485076 -0.31951119697135577 0.17363427769999923 +106 -0.0011657683659422825 0.00021341203878020944 -0.0016036743084162136 -0.8547196577896573 -0.2022779049615188 -0.2585575583483525 +107 -0.00014071663978679116 4.368679354729772e-05 0.0005913271451610716 0.26393148141343503 0.5118496584862787 -0.19630947726526438 +108 0.0008526353343687424 -0.0007047116463317371 -0.0003338667680450761 -0.8678172295210281 0.4772470148640593 -1.1972264029793078 +109 -0.00010998013637344678 -0.0012808467322045288 -0.00019333442850743478 0.35516627827753844 0.4812786306277344 -0.5845962387823183 +110 0.0013189714183481668 -0.0003625633061155731 0.00041103542234669806 0.7863916775761682 0.5066269134009194 0.22665104319035512 +111 -0.00013336910129714763 0.00015696055100528249 0.00029023065307822766 0.34873734012781815 1.5661898034091826 0.3776293771733237 +112 0.002163162431439717 0.00010327477645835898 0.00036287818767705284 -0.14951073355663014 -0.07190162661891987 -1.289133432993426 +113 -0.000686179472822298 -0.0005734723083885262 0.000596645854960574 -0.40297446498764145 -0.868123584934036 0.6091868845217895 +114 -0.00044255825584144006 9.173141744053142e-05 0.0010119556193854276 -0.8523759721019909 -0.21029695275901308 0.7202085310387388 +115 -0.0024321958386118937 0.00012828266889842094 -0.00012253996872963992 -0.06461511751249392 -0.6845316306479935 0.369115498378376 +116 -0.0007522288798272324 -0.001134542992781188 -0.0014242747759699364 -0.785220133384427 -0.6844982300111426 1.3214875798125256 +117 -0.001631336215163934 -0.0005620783715462203 0.000526273539346324 -0.6457028977302333 1.041323338492826 -1.5550332780972522 +118 0.0006791212566566071 0.0010831088146151281 -0.00031665664113898745 0.14270976262848908 0.1863524646960678 -0.6863985478211646 +119 -0.0005598304914650194 -0.0005445967376659685 0.00018420379420410263 0.18595611493782868 0.4422247424120456 -0.17695297797747686 +120 0.0013043539626961254 0.00018519112197755528 -0.0012774569712626503 -0.6115604054405038 0.0895062618517034 -0.3309825750831735 +121 -0.0009181250548043257 -4.111216227363675e-05 0.0008431381117500141 0.3336913187282888 -0.02587997063901842 -0.4563071067258067 +122 7.770442848786119e-05 -8.104535350298567e-05 -0.0021257280290162047 -1.1480690276494463 0.1553316041533672 -0.7074712585692718 +123 0.0011888332740761425 -0.000596477576403464 2.667537957250084e-05 -1.1276615053846293 -0.021528408791956666 -0.1224979914050052 +124 0.0016536945498203726 0.0013076448975284146 -0.0005474343104989092 0.6571092201608782 -0.992841406684317 0.4358321480511963 +125 -0.0010288694146039121 -0.0012382625011454933 0.0002513281797157498 -0.9551128980193431 -0.9127811121206568 0.8723771727888141 +126 -0.00017738706389382623 0.0008443302346762141 -0.0003895671701940069 -1.839402192955252 0.7766673236745506 0.7924995277225501 +127 -0.001000073944124535 0.0016468572053478946 -0.001033799846206151 0.08222028141230207 0.11760490751739432 1.8830161394199871 +128 0.0004239531801635865 0.0005168794447760295 -0.0008684808569629269 1.1686677946182742 -1.0381261833844448 0.31667529500400227 +129 -0.0004409215346868278 -0.001334846011966227 -0.0009927021813872098 -0.29452418106809986 -0.0931580604423265 -0.5695496505424753 +130 0.0010475849808729077 0.0006734593852494781 -0.000196916984145902 -0.049321887058332695 -2.9312636591061287 0.7616066487912013 +131 0.00038209178310713256 -0.0009628321808425074 -0.0013862456638785014 1.0492127631547312 0.1874792081286924 1.168765984508699 +132 0.0002998349801308538 0.0014133875635037733 0.0022406424034771963 0.575076201826299 0.5066190271889192 2.1361541858764506 +133 -0.00011535416048985546 -0.001041236448421046 0.0006208222935037978 0.32045995652530634 0.027939039439592323 0.021695984701765626 +134 -0.000987029914011318 0.0003500553257049557 -0.001043747540934093 1.4891578320741392 1.1151589305725869 0.24251250758555928 +135 -0.0007736630662934319 -0.000967059199293291 -0.0006397683905318742 -0.02417076632718488 1.5688231591106996 -0.4723484523158896 +136 0.0007295391299404002 0.00037747623153484286 0.0004510522053885847 1.9180704542629095 -0.23011140443522696 1.5192689109368365 +137 -3.411487464010032e-05 0.0005305965613622479 0.0011846926167481048 -1.0069971256282277 0.6425051512783104 -0.7900022519142518 +138 0.0001833854213995045 0.0011288904549903575 0.000308754866655325 1.0606136661717602 0.9017800698425885 -1.4181981833204758 +139 -0.0003669433422691092 -0.00028133432743200794 -0.0025213587271965365 0.6110684475733292 0.6766724972230532 -0.08234206862684952 +140 -0.0015131285007788794 -0.00047932227630192753 0.0003214665201627273 -0.6358611781374092 -1.6870181068210965 -0.781902178156614 +141 -0.0012436739915550252 -0.0009977354846392023 3.7112034981797074e-05 -0.6365194986922683 -0.30936951076225744 0.691170950137225 +142 0.0008904963121003822 -6.935173072402482e-05 -0.00019385497034208398 0.39875153999589447 0.1170376818780472 -0.3896029747301731 +143 -9.105595122636732e-05 0.0005154380348575327 0.0015000446982266441 -1.0666759832471555 0.21484194730690612 -0.9785005663759413 +144 -0.00022173918341567467 -0.0022834626691515727 0.00047409130709445837 0.40991111056117013 0.4170482715738036 -1.463544258074392 +145 0.0014087158997011032 0.000590985481235564 0.0008470107798063848 1.4059335910946213 -1.2396510038892823 -0.15776391781443064 +146 -0.0009109264393636273 0.00043064203581946086 -3.385101992955357e-05 -0.29248506567124016 0.13213896049033017 0.15248884930478313 +147 0.0008958257305797349 -0.00042544032979553904 0.0010693000057161858 0.5655696340306448 -0.004419562051025544 0.25329683367124206 +148 -0.0012244669175850524 0.0003777690850238906 -0.0005362154272677985 1.9878055073351206 0.18048094348117455 0.6092581911235572 + +Bonds + +1 1 1 2 +2 1 74 1 +3 1 2 3 +4 1 3 4 +5 1 4 5 +6 1 5 6 +7 1 6 7 +8 1 7 8 +9 1 8 9 +10 1 9 10 +11 1 10 11 +12 1 11 12 +13 1 12 13 +14 1 13 14 +15 1 14 15 +16 1 15 16 +17 1 16 17 +18 1 17 18 +19 1 18 19 +20 1 19 20 +21 1 20 21 +22 1 21 22 +23 1 22 23 +24 1 23 24 +25 1 24 25 +26 1 25 26 +27 1 26 27 +28 1 27 28 +29 1 28 29 +30 1 29 30 +31 1 30 31 +32 1 31 32 +33 1 32 33 +34 1 33 34 +35 1 34 35 +36 1 35 36 +37 1 36 37 +38 1 37 38 +39 1 38 39 +40 1 39 40 +41 1 40 41 +42 1 41 42 +43 1 42 43 +44 1 43 44 +45 1 44 45 +46 1 45 46 +47 1 46 47 +48 1 47 48 +49 1 48 49 +50 1 49 50 +51 1 50 51 +52 1 51 52 +53 1 52 53 +54 1 53 54 +55 1 54 55 +56 1 55 56 +57 1 56 57 +58 1 57 58 +59 1 58 59 +60 1 59 60 +61 1 60 61 +62 1 61 62 +63 1 62 63 +64 1 63 64 +65 1 64 65 +66 1 65 66 +67 1 66 67 +68 1 67 68 +69 1 68 69 +70 1 69 70 +71 1 70 71 +72 1 71 72 +73 1 72 73 +74 1 73 74 +75 1 75 76 +76 1 148 75 +77 1 76 77 +78 1 77 78 +79 1 78 79 +80 1 79 80 +81 1 80 81 +82 1 81 82 +83 1 82 83 +84 1 83 84 +85 1 84 85 +86 1 85 86 +87 1 86 87 +88 1 87 88 +89 1 88 89 +90 1 89 90 +91 1 90 91 +92 1 91 92 +93 1 92 93 +94 1 93 94 +95 1 94 95 +96 1 95 96 +97 1 96 97 +98 1 97 98 +99 1 98 99 +100 1 99 100 +101 1 100 101 +102 1 101 102 +103 1 102 103 +104 1 103 104 +105 1 104 105 +106 1 105 106 +107 1 106 107 +108 1 107 108 +109 1 108 109 +110 1 109 110 +111 1 110 111 +112 1 111 112 +113 1 112 113 +114 1 113 114 +115 1 114 115 +116 1 115 116 +117 1 116 117 +118 1 117 118 +119 1 118 119 +120 1 119 120 +121 1 120 121 +122 1 121 122 +123 1 122 123 +124 1 123 124 +125 1 124 125 +126 1 125 126 +127 1 126 127 +128 1 127 128 +129 1 128 129 +130 1 129 130 +131 1 130 131 +132 1 131 132 +133 1 132 133 +134 1 133 134 +135 1 134 135 +136 1 135 136 +137 1 136 137 +138 1 137 138 +139 1 138 139 +140 1 139 140 +141 1 140 141 +142 1 141 142 +143 1 142 143 +144 1 143 144 +145 1 144 145 +146 1 145 146 +147 1 146 147 +148 1 147 148 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9828541875306525 0.12879706731240614 -0.10093645894201106 0.08497524793392826 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9076319099077714 0.14371009860279324 -0.0061127301821370696 0.3943530882425885 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.7156666230136304 0.13639947227633528 0.03941894579775276 0.6838586223622523 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.551483876992997 0.0945081114480617 0.05507676463033448 0.826982648116119 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.24878195093628586 0.25477295141293216 0.17560035853168876 0.9178032459085236 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.09814576590180418 0.2630252745002951 0.0750862666667879 0.9568422890777962 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.36099905322484027 0.20576958877633506 0.05427501922331751 0.9079607822994866 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.7222470672351088 0.18134561062508855 -0.07603445152283007 0.6630925316718025 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.7207213859113211 -0.081618921713485 0.2444656792207328 -0.6435336566113217 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.9121007124750514 -0.01217119606138896 0.2913039145765659 -0.2882120428457281 +11 9.999999997766462 9.999999997766462 9.999999997766462 0.953249593652999 0.05081512321641071 0.29695596119287027 -0.0234561839375449 +12 9.999999997766462 9.999999997766462 9.999999997766462 0.893216854716605 0.19782387032700505 0.32197381347668597 0.2436436541638224 +13 9.999999997766462 9.999999997766462 9.999999997766462 0.7804220903358083 0.3075288797089802 0.40715287039611386 0.3613777652111879 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.6203605365073518 0.3741569541553062 0.35408302093722205 0.5914258978819795 +15 9.999999997766462 9.999999997766462 9.999999997766462 0.3960444020645081 0.5102735688288697 0.4358052977828721 0.6267722544691949 +16 9.999999997766462 9.999999997766462 9.999999997766462 0.13777757932263526 0.6041124653901045 0.23900745590897193 0.7476235040554876 +17 9.999999997766462 9.999999997766462 9.999999997766462 -0.14487300744864823 0.6140449381421356 0.15150134965763856 0.7609257300858729 +18 9.999999997766462 9.999999997766462 9.999999997766462 -0.3344250731601342 0.6010892081702673 -0.017846433649279014 0.7256260325188738 +19 9.999999997766462 9.999999997766462 9.999999997766462 -0.5074640025256208 0.5175428589716987 -0.22947810189520476 0.6495917764401355 +20 9.999999997766462 9.999999997766462 9.999999997766462 0.6927772486705646 -0.40626836540518185 0.4423107744840648 -0.3992078127626656 +21 9.999999997766462 9.999999997766462 9.999999997766462 0.6829206576647326 -0.27522098535816325 0.6168603801346256 -0.27812956688100604 +22 9.999999997766462 9.999999997766462 9.999999997766462 0.6788549938954256 0.033964180979933575 0.7308067787169422 -0.06264011378478199 +23 9.999999997766462 9.999999997766462 9.999999997766462 0.5999805514844269 0.2793954015736318 0.7386615340865574 0.12783069068438008 +24 9.999999997766462 9.999999997766462 9.999999997766462 0.4418314756383255 0.5057611588638139 0.7228215888566917 0.16284823610552174 +25 9.999999997766462 9.999999997766462 9.999999997766462 0.3141779374831782 0.7142758691047312 0.539765722838384 0.31584041993110096 +26 9.999999997766462 9.999999997766462 9.999999997766462 0.13009402904433304 0.8026224209437359 0.4188011593597563 0.40432459970221063 +27 9.999999997766462 9.999999997766462 9.999999997766462 0.015395939306808548 0.9125609417624169 0.11793521250895517 0.3912630550831749 +28 9.999999997766462 9.999999997766462 9.999999997766462 0.020389821926513313 0.8930600411816652 -0.2308403071738297 0.3856692502524667 +29 9.999999997766462 9.999999997766462 9.999999997766462 -0.19829980450156168 0.789544960878009 -0.45297996531610585 0.3634626436224299 +30 9.999999997766462 9.999999997766462 9.999999997766462 -0.29878991597718874 0.6265110900381559 -0.6619230912649768 0.28295982297804007 +31 9.999999997766462 9.999999997766462 9.999999997766462 0.3240360642338418 -0.36827828790860756 0.8343565738846102 -0.2514375456181544 +32 9.999999997766462 9.999999997766462 9.999999997766462 0.32014650617553997 -0.05971181117410955 0.9438400245399936 -0.05573797867026355 +33 9.999999997766462 9.999999997766462 9.999999997766462 0.24982350857997523 0.1590081591159326 0.9549704885538687 -0.01832991779955874 +34 9.999999997766462 9.999999997766462 9.999999997766462 0.16999266129422064 0.3749550480019231 0.9099327896340427 -0.05033413784692161 +35 9.999999997766462 9.999999997766462 9.999999997766462 0.19340334476340248 0.6890998585251199 0.6972337573677242 0.040020229907810456 +36 9.999999997766462 9.999999997766462 9.999999997766462 0.1612116171856501 0.859720290458655 0.48091314403740787 0.06011975174706676 +37 9.999999997766462 9.999999997766462 9.999999997766462 0.009261495255550381 0.9402304673687385 0.3245385528799807 0.10274055008497525 +38 9.999999997766462 9.999999997766462 9.999999997766462 -0.178489162453817 0.9806521854786103 0.005310303981292909 0.08021664836046656 +39 9.999999997766462 9.999999997766462 9.999999997766462 -0.1288029405461015 0.9602840555925231 -0.21902557887358792 0.11529150393911712 +40 9.999999997766462 9.999999997766462 9.999999997766462 -0.04731791323035676 0.8474709401996229 -0.5273646012711862 0.037955209534064525 +41 9.999999997766462 9.999999997766462 9.999999997766462 -0.022651622917573347 0.5565011565487459 -0.8295791934725275 -0.03989647223225978 +42 9.999999997766462 9.999999997766462 9.999999997766462 -0.13596774829773478 -0.40509299019424533 0.9040951590175422 0.004938031933284807 +43 9.999999997766462 9.999999997766462 9.999999997766462 -0.23079724764482035 -0.14600108158768343 0.957686102648897 -0.09084956492998986 +44 9.999999997766462 9.999999997766462 9.999999997766462 -0.24753675871742536 0.17224891940889686 0.9383869011016502 -0.16877762495953091 +45 9.999999997766462 9.999999997766462 9.999999997766462 -0.2811167754571826 0.35162969585761844 0.8297679896375197 -0.32987118534443655 +46 9.999999997766462 9.999999997766462 9.999999997766462 -0.26615049812015845 0.5992229988318759 0.625822287547174 -0.422424164117712 +47 9.999999997766462 9.999999997766462 9.999999997766462 -0.26520515010155843 0.7417880533852412 0.3692915113072771 -0.49299137101062096 +48 9.999999997766462 9.999999997766462 9.999999997766462 -0.16226711788695447 0.8323801954647086 0.1174686480853541 -0.5167336928900556 +49 9.999999997766462 9.999999997766462 9.999999997766462 -0.04572661296718043 0.8408693531665875 -0.11047316886003926 -0.5278669214241181 +50 9.999999997766462 9.999999997766462 9.999999997766462 0.19411685314820926 0.7587839226558699 -0.3585937241690634 -0.5079135231802451 +51 9.999999997766462 9.999999997766462 9.999999997766462 0.2884389061686524 0.6577064384331197 -0.5877305498173151 -0.3725560884796933 +52 9.999999997766462 9.999999997766462 9.999999997766462 -0.40417504294512524 -0.5007922981141542 0.722387900683145 0.2529927464502668 +53 9.999999997766462 9.999999997766462 9.999999997766462 0.487705221455796 0.2123778745642691 -0.8387806766732518 -0.11613023637226708 +54 9.999999997766462 9.999999997766462 9.999999997766462 0.6413097692721371 -0.008544696549571698 -0.7672266752769908 0.0034636311017504627 +55 9.999999997766462 9.999999997766462 9.999999997766462 0.6030429100152689 -0.25373110064689114 -0.7459977158111821 0.12428670584311194 +56 9.999999997766462 9.999999997766462 9.999999997766462 0.5864519496083405 -0.372875091537276 -0.6178931881796406 0.36775846001532553 +57 9.999999997766462 9.999999997766462 9.999999997766462 -0.48911574896863785 0.5441144354000708 0.4276113192775303 -0.5308990722593522 +58 9.999999997766462 9.999999997766462 9.999999997766462 -0.4417465957365199 0.6181565224178451 0.16076362948117487 -0.6299980272854125 +59 9.999999997766462 9.999999997766462 9.999999997766462 -0.28308904114546696 0.6664475020761871 -0.017606380786631723 -0.6894913611607815 +60 9.999999997766462 9.999999997766462 9.999999997766462 -0.04343392830476409 0.6249932397866798 -0.2350918967721212 -0.7431209485440797 +61 9.999999997766462 9.999999997766462 9.999999997766462 0.3001051086276221 0.5396150277384395 -0.35255590439280615 -0.7031762793867672 +62 9.999999997766462 9.999999997766462 9.999999997766462 0.556986262583898 0.4368102678055262 -0.5133240400778073 -0.4852437769932583 +63 9.999999997766462 9.999999997766462 9.999999997766462 0.795279938190695 0.19986687104396691 -0.4327075609483636 -0.3746294442093639 +64 9.999999997766462 9.999999997766462 9.999999997766462 0.8774746414896595 0.14848167889587988 -0.4429894517950587 -0.10840567408197696 +65 9.999999997766462 9.999999997766462 9.999999997766462 0.9026256675673767 0.09862023274988396 -0.3935312309258709 0.14378499305169315 +66 9.999999997766462 9.999999997766462 9.999999997766462 0.7992966483039178 0.0008565776883433751 -0.3722117248777941 0.4717865684271695 +67 9.999999997766462 9.999999997766462 9.999999997766462 0.5936072962961377 -0.03652051284490529 -0.2825637892972656 0.7526316063676206 +68 9.999999997766462 9.999999997766462 9.999999997766462 0.43644057731838104 -0.13786664664361545 -0.15590190259912107 0.8753325122370452 +69 9.999999997766462 9.999999997766462 9.999999997766462 0.14188152802643034 -0.12788407699426005 0.012864675110957144 0.9815038435943596 +70 9.999999997766462 9.999999997766462 9.999999997766462 -0.17011699210314196 -0.1964455848932923 0.08682166929707971 0.9617335072223387 +71 9.999999997766462 9.999999997766462 9.999999997766462 -0.38329053167753524 -0.1996467474595419 0.09852206601835616 0.8963944148992972 +72 9.999999997766462 9.999999997766462 9.999999997766462 0.6594122085000511 0.160793297137392 -0.16758115116995345 -0.7150088199800926 +73 9.999999997766462 9.999999997766462 9.999999997766462 0.8512883171626583 0.18060232735097068 -0.17245589356555377 -0.4614650205511664 +74 9.999999997766462 9.999999997766462 9.999999997766462 0.9616314641817232 0.12709468738918034 -0.12391907222748418 -0.20917918412557554 +75 9.999999997766462 9.999999997766462 9.999999997766462 0.11151873278872049 0.1669724888151189 0.9775349714635312 -0.06410257234991716 +76 9.999999997766462 9.999999997766462 9.999999997766462 0.002211126817898623 0.5521186363105357 0.8337434054774612 0.0056618176970950045 +77 9.999999997766462 9.999999997766462 9.999999997766462 0.07044943717430134 0.7729866626831493 0.6298061627604926 0.029541385625851832 +78 9.999999997766462 9.999999997766462 9.999999997766462 -0.010806653246459833 0.9027252443710524 0.411417996086784 0.1253219131547623 +79 9.999999997766462 9.999999997766462 9.999999997766462 -0.06940131778729772 0.9746360030066041 0.11360573819677272 0.17989401041019523 +80 9.999999997766462 9.999999997766462 9.999999997766462 -0.20000556212707324 0.9595560965524266 -0.15823100448109342 0.11921754027075034 +81 9.999999997766462 9.999999997766462 9.999999997766462 -0.26251769804085484 0.8226181738157728 -0.4903553171765896 0.11804855458657725 +82 9.999999997766462 9.999999997766462 9.999999997766462 -0.3837234853374367 0.6543399037804607 -0.6234720263018537 0.1894154416623109 +83 9.999999997766462 9.999999997766462 9.999999997766462 0.3855852781915845 -0.47229630772423525 0.7839693435947087 -0.11684288277706342 +84 9.999999997766462 9.999999997766462 9.999999997766462 0.46002037442553534 -0.1407678919113547 0.866403276034954 -0.1338320551890411 +85 9.999999997766462 9.999999997766462 9.999999997766462 0.48887603366012683 0.1731127982177676 0.8530376609375365 0.05795629239499309 +86 9.999999997766462 9.999999997766462 9.999999997766462 0.43899101160689896 0.3758967470065976 0.8089928976311329 0.1073266923956608 +87 9.999999997766462 9.999999997766462 9.999999997766462 0.3553143558383719 0.6425723574078863 0.5903209324805503 0.33522182313466425 +88 9.999999997766462 9.999999997766462 9.999999997766462 0.2536540111199051 0.7421214888111948 0.45155240831127663 0.42545947049716176 +89 9.999999997766462 9.999999997766462 9.999999997766462 0.15382396432141013 0.7505310904822217 0.14263847154124493 0.6266542401168209 +90 9.999999997766462 9.999999997766462 9.999999997766462 -0.16810175118036055 0.7288374808427736 -0.10080598156099228 0.6560303970475613 +91 9.999999997766462 9.999999997766462 9.999999997766462 -0.2831885739735942 0.643948067209743 -0.26839675685463915 0.6581020431646983 +92 9.999999997766462 9.999999997766462 9.999999997766462 -0.4831024117054533 0.453267716115057 -0.42739397992663336 0.6152193293896797 +93 9.999999997766462 9.999999997766462 9.999999997766462 0.6770118192914993 -0.21059755897505428 0.4910911741276808 -0.5060959626269103 +94 9.999999997766462 9.999999997766462 9.999999997766462 0.7442670171743097 -0.08947621534664056 0.6143775419962679 -0.2461723987865454 +95 9.999999997766462 9.999999997766462 9.999999997766462 0.7666665318729418 0.12269014310665635 0.6290675727017766 -0.03799403460385277 +96 9.999999997766462 9.999999997766462 9.999999997766462 0.7171919647397696 0.27392119614493066 0.6165739462155079 0.17446900258634976 +97 9.999999997766462 9.999999997766462 9.999999997766462 0.6242311603419127 0.43977982483754113 0.46478542263682826 0.4482227961944326 +98 9.999999997766462 9.999999997766462 9.999999997766462 0.42790222650129595 0.5250655697375166 0.4214312365282337 0.6029938183014272 +99 9.999999997766462 9.999999997766462 9.999999997766462 0.2468582232791126 0.49224626821105333 0.30309532857077576 0.7777453637472519 +100 9.999999997766462 9.999999997766462 9.999999997766462 -0.03380456035420594 0.5634460183047242 0.08545990308043122 0.8210252378101995 +101 9.999999997766462 9.999999997766462 9.999999997766462 -0.26750916515001516 0.4857064004847054 0.009320517332115886 0.8321305588942125 +102 9.999999997766462 9.999999997766462 9.999999997766462 -0.543656333310932 0.3668193234682623 -0.09381801460790738 0.7490524382953638 +103 9.999999997766462 9.999999997766462 9.999999997766462 0.7108784431095552 -0.3004632412363646 0.2190205688208185 -0.5969955361820375 +104 9.999999997766462 9.999999997766462 9.999999997766462 0.8734231811131953 -0.14399683070372168 0.19737468070828412 -0.4212363883340244 +105 9.999999997766462 9.999999997766462 9.999999997766462 0.9684624161954964 -0.105190045875246 0.17391545136610614 -0.14411460176424984 +106 9.999999997766462 9.999999997766462 9.999999997766462 0.9799304485597246 0.037984124779449666 0.14105544742949488 0.13563510976418097 +107 9.999999997766462 9.999999997766462 9.999999997766462 0.8816175546504624 0.20405639480623733 0.14071717244217888 0.40163435168159917 +108 9.999999997766462 9.999999997766462 9.999999997766462 0.6668815181201708 0.2184913756962591 0.13935946384415568 0.6986483374152993 +109 9.999999997766462 9.999999997766462 9.999999997766462 0.49523667831069 0.06959764035843413 0.04878276823652622 0.8645906791282876 +110 9.999999997766462 9.999999997766462 9.999999997766462 0.2207732329238526 -0.06373893139772668 0.037699540120053256 0.9725097803741426 +111 9.999999997766462 9.999999997766462 9.999999997766462 -0.032729617987676665 -0.18237738709355036 0.08976233597699147 0.9785754870337106 +112 9.999999997766462 9.999999997766462 9.999999997766462 -0.15032793635914565 -0.23367266896015637 0.20496632388946223 0.9385027444830824 +113 9.999999997766462 9.999999997766462 9.999999997766462 0.5098818708103572 0.17022830741237596 -0.2655328085989286 -0.8003343855739379 +114 9.999999997766462 9.999999997766462 9.999999997766462 0.7386002630722802 0.13150233806957554 -0.2899184849443961 -0.5942424240655826 +115 9.999999997766462 9.999999997766462 9.999999997766462 0.8183885516845668 0.21176889551544467 -0.29030250974778893 -0.44846244680902864 +116 9.999999997766462 9.999999997766462 9.999999997766462 0.9430612626489262 0.10580295822334976 -0.2990836107868347 -0.09995090135116472 +117 9.999999997766462 9.999999997766462 9.999999997766462 0.9613379941508746 0.03141943836189481 -0.22153618567675704 0.16051105360936818 +118 9.999999997766462 9.999999997766462 9.999999997766462 0.8625667911488177 0.009442517727487543 -0.19942173035959687 0.46488745210704746 +119 9.999999997766462 9.999999997766462 9.999999997766462 0.7259073589630057 -0.13376476050843852 -0.17209740381142 0.6523403855740064 +120 9.999999997766462 9.999999997766462 9.999999997766462 0.5281310594886722 -0.2846679630342966 -0.07506778574311505 0.7964964296021063 +121 9.999999997766462 9.999999997766462 9.999999997766462 0.24241907358145395 -0.3683073657243024 0.039055584363879806 0.8966924436210727 +122 9.999999997766462 9.999999997766462 9.999999997766462 -0.044981165612273756 -0.40529534424684105 0.1971478516389492 0.8915408589998233 +123 9.999999997766462 9.999999997766462 9.999999997766462 -0.3495232584251298 -0.40209106895373176 0.34714827984449365 0.7717799789373487 +124 9.999999997766462 9.999999997766462 9.999999997766462 0.5344020410886484 0.3826673897545711 -0.38492167218812157 -0.6479316581080214 +125 9.999999997766462 9.999999997766462 9.999999997766462 0.7053269695515239 0.29260497262472956 -0.500965349977395 -0.40734495718073077 +126 9.999999997766462 9.999999997766462 9.999999997766462 0.7696439701870998 0.21424045744249637 -0.5824916559487316 -0.1498421045620125 +127 9.999999997766462 9.999999997766462 9.999999997766462 0.7423816103336222 0.1139330316098165 -0.6216492250908265 0.22235343462746351 +128 9.999999997766462 9.999999997766462 9.999999997766462 0.5887700508646756 -0.08843642096111673 -0.6840133892265956 0.4214908184185525 +129 9.999999997766462 9.999999997766462 9.999999997766462 0.453096146271983 -0.38728607571982976 -0.6241259420947486 0.5051536263270361 +130 9.999999997766462 9.999999997766462 9.999999997766462 -0.4409693358675804 0.53279196704852 0.4417418096721996 -0.5714393565905346 +131 9.999999997766462 9.999999997766462 9.999999997766462 -0.18566644236274712 0.6770317752573873 0.25184635469644123 -0.6661301382600142 +132 9.999999997766462 9.999999997766462 9.999999997766462 0.015608637060561658 0.7425789407541207 -0.020406929491472138 -0.6692656008090734 +133 9.999999997766462 9.999999997766462 9.999999997766462 0.08018393872270876 0.7828265827838332 -0.23834222384166942 -0.5691625967964753 +134 9.999999997766462 9.999999997766462 9.999999997766462 0.13194668226893702 0.7589329168513657 -0.46681103776605365 -0.43439424003717964 +135 9.999999997766462 9.999999997766462 9.999999997766462 0.23078479216727615 0.7124321296591045 -0.5847273355040361 -0.31188585002858094 +136 9.999999997766462 9.999999997766462 9.999999997766462 -0.25136284638005546 -0.45701375225575186 0.841389844073701 0.14148597103058816 +137 9.999999997766462 9.999999997766462 9.999999997766462 -0.33882629405552384 -0.365928882584538 0.8652581637618377 0.05119673222505744 +138 9.999999997766462 9.999999997766462 9.999999997766462 -0.3901032217728516 -0.04271905647523107 0.919195929073709 -0.03276282269018462 +139 9.999999997766462 9.999999997766462 9.999999997766462 -0.3503464321192356 0.2164507057056595 0.8846466649907219 -0.21864754199770353 +140 9.999999997766462 9.999999997766462 9.999999997766462 -0.2714234139641493 0.5100075547669219 0.7525252671110235 -0.3161128703362045 +141 9.999999997766462 9.999999997766462 9.999999997766462 -0.18623801902606954 0.7425995746707363 0.5393607888180064 -0.35064399531961904 +142 9.999999997766462 9.999999997766462 9.999999997766462 -0.20986530401416495 0.8687694482447833 0.31310815046609125 -0.3211845047308489 +143 9.999999997766462 9.999999997766462 9.999999997766462 -0.1354858154681459 0.9418151150282347 0.014007263864675714 -0.3072973795370049 +144 9.999999997766462 9.999999997766462 9.999999997766462 -0.09121534676964865 0.942226022288734 -0.27543028841845296 -0.16741576884323378 +145 9.999999997766462 9.999999997766462 9.999999997766462 -0.07761809459687324 0.8625267258049417 -0.49537475942792236 -0.06802151413402847 +146 9.999999997766462 9.999999997766462 9.999999997766462 -0.07853628249634757 0.6763776292711046 -0.7295609015799718 -0.06392375019562685 +147 9.999999997766462 9.999999997766462 9.999999997766462 0.18414802295685903 -0.34920401662445405 0.9187682994180332 0.0032973320918147885 +148 9.999999997766462 9.999999997766462 9.999999997766462 0.13019081328575915 -0.1370605858009623 0.9781659097238085 -0.08634929652338917 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring new file mode 100644 index 0000000000..636af13352 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 new file mode 100644 index 0000000000..bfc6e85a5a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 @@ -0,0 +1,211 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (0 0 0) to (851 851 851) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + orthogonal box = (0 0 0) to (851 851 851) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 148 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 148 settings made for mass +148 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 36 36 36 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 +Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 278.46107 -1367.7166 42.531022 -1203.1698 -0.0059756093 6.1629505e+08 +1000 ekin = 122.370905858635 | erot = 126.447129514011 | epot = -1326.58529267981 | etot = -1077.76725730717 +2000 ekin = 122.691275133791 | erot = 127.497291822809 | epot = -1327.95582427469 | etot = -1077.76725731809 +3000 ekin = 122.920677842253 | erot = 128.459039892254 | epot = -1329.14697506148 | etot = -1077.76725732698 +4000 ekin = 123.015104309575 | erot = 129.250631266888 | epot = -1330.03299290867 | etot = -1077.76725733221 +5000 ekin = 122.9570060981 | erot = 129.822304188926 | epot = -1330.54656761964 | etot = -1077.76725733262 +6000 ekin = 122.758396503728 | erot = 130.158463496347 | epot = -1330.68411732949 | etot = -1077.76725732941 +7000 ekin = 122.444997038107 | erot = 130.2721351435 | epot = -1330.48438950495 | etot = -1077.76725732334 +8000 ekin = 122.055455926322 | erot = 130.202756105441 | epot = -1330.02546934809 | etot = -1077.76725731633 +9000 ekin = 121.639778047767 | erot = 130.001921534636 | epot = -1329.40895689073 | etot = -1077.76725730833 +10000 ekin = 121.255561480542 | erot = 129.724613334693 | epot = -1328.74743211587 | etot = -1077.76725730064 +11000 ekin = 120.959150047792 | erot = 129.417382591736 | epot = -1328.14378993383 | etot = -1077.7672572943 +12000 ekin = 120.804873255896 | erot = 129.110119861451 | epot = -1327.68225040707 | etot = -1077.76725728973 +13000 ekin = 120.84692312026 | erot = 128.811452781899 | epot = -1327.42563318933 | etot = -1077.76725728717 +14000 ekin = 121.124227416954 | erot = 128.510318857508 | epot = -1327.40180356072 | etot = -1077.76725728626 +15000 ekin = 121.666723735015 | erot = 128.179805529182 | epot = -1327.61378655278 | etot = -1077.76725728858 +16000 ekin = 122.48420413773 | erot = 127.7714101238 | epot = -1328.02287155596 | etot = -1077.76725729443 +17000 ekin = 123.554901437623 | erot = 127.223257664149 | epot = -1328.54541640317 | etot = -1077.7672573014 +18000 ekin = 124.838358543238 | erot = 126.479155255363 | epot = -1329.0847711071 | etot = -1077.7672573085 +19000 ekin = 126.271030938727 | erot = 125.497490625599 | epot = -1329.5357788797 | etot = -1077.76725731537 +20000 ekin = 127.785246119996 | erot = 124.269691231027 | epot = -1329.82219466647 | etot = -1077.76725731544 +21000 ekin = 129.341920134184 | erot = 122.835059904168 | epot = -1329.94423735083 | etot = -1077.76725731248 +22000 ekin = 130.919691006211 | erot = 121.262876727301 | epot = -1329.94982504099 | etot = -1077.76725730747 +23000 ekin = 132.5067055481 | erot = 119.63798200526 | epot = -1329.91194485558 | etot = -1077.76725730222 +24000 ekin = 134.092490326559 | erot = 118.03901918442 | epot = -1329.8987668112 | etot = -1077.76725730022 +25000 ekin = 135.660464836621 | erot = 116.515685186215 | epot = -1329.94340732287 | etot = -1077.76725730004 +26000 ekin = 137.186778726604 | erot = 115.085213344397 | epot = -1330.03924937555 | etot = -1077.76725730455 +27000 ekin = 138.631216641226 | erot = 113.733576310579 | epot = -1330.13205025948 | etot = -1077.76725730768 +28000 ekin = 139.956351860934 | erot = 112.450817889846 | epot = -1330.17442705975 | etot = -1077.76725730897 +29000 ekin = 141.132095730945 | erot = 111.248013058276 | epot = -1330.14736609674 | etot = -1077.76725730752 +30000 ekin = 142.135255524947 | erot = 110.165318126416 | epot = -1330.06783095566 | etot = -1077.7672573043 +31000 ekin = 142.945319498095 | erot = 109.26906345586 | epot = -1329.98164025322 | etot = -1077.76725729927 +32000 ekin = 143.550508334477 | erot = 108.646435343349 | epot = -1329.96420097205 | etot = -1077.76725729422 +33000 ekin = 143.94192379333 | erot = 108.385261854402 | epot = -1330.09444293819 | etot = -1077.76725729046 +34000 ekin = 144.112039801496 | erot = 108.556164698166 | epot = -1330.43546178798 | etot = -1077.76725728832 +35000 ekin = 144.054908300964 | erot = 109.203418763406 | epot = -1331.02558435228 | etot = -1077.76725728791 +36000 ekin = 143.757709793102 | erot = 110.342536293123 | epot = -1331.86750337561 | etot = -1077.76725728938 +37000 ekin = 143.224204313506 | erot = 111.95088434885 | epot = -1332.942345956 | etot = -1077.76725729365 +38000 ekin = 142.457513980673 | erot = 113.968727530034 | epot = -1334.19349881072 | etot = -1077.76725730001 +39000 ekin = 141.463565854942 | erot = 116.29723735485 | epot = -1335.52806051882 | etot = -1077.76725730903 +40000 ekin = 140.250124908962 | erot = 118.793122406283 | epot = -1336.81050463699 | etot = -1077.76725732174 +41000 ekin = 138.820773211814 | erot = 121.268568926308 | epot = -1337.85659947459 | etot = -1077.76725733647 +42000 ekin = 137.182796339923 | erot = 123.506485031842 | epot = -1338.45653872253 | etot = -1077.76725735076 +43000 ekin = 135.367500581476 | erot = 125.29033107441 | epot = -1338.42508901096 | etot = -1077.76725735508 +44000 ekin = 133.337269375167 | erot = 126.415468495777 | epot = -1337.51999529678 | etot = -1077.76725742584 +45000 ekin = 131.439049413892 | erot = 126.724836949372 | epot = -1335.93114371325 | etot = -1077.76725734999 +46000 ekin = 129.845441134595 | erot = 126.391857491267 | epot = -1334.00455608503 | etot = -1077.76725745917 +47000 ekin = 128.256459545521 | erot = 125.565939986762 | epot = -1331.58965689646 | etot = -1077.76725736418 +48000 ekin = 127.882214731217 | erot = 124.234254983921 | epot = -1329.88372728254 | etot = -1077.76725756741 +49000 ekin = 127.351717354214 | erot = 122.498251564086 | epot = -1327.61722629563 | etot = -1077.76725737733 +50000 ekin = 127.042187382637 | erot = 120.712825414822 | epot = -1325.52227015942 | etot = -1077.76725736196 +51000 ekin = 126.939090812203 | erot = 119.088171838498 | epot = -1323.7945200008 | etot = -1077.7672573501 +52000 ekin = 127.052758247807 | erot = 117.797033031223 | epot = -1322.61704861958 | etot = -1077.76725734055 +53000 ekin = 127.367330865571 | erot = 116.951027484839 | epot = -1322.08561579165 | etot = -1077.76725744124 +54000 ekin = 127.699598694243 | erot = 116.588954946935 | epot = -1322.05581098738 | etot = -1077.7672573462 +55000 ekin = 128.765472970124 | erot = 116.722527775949 | epot = -1323.25525818877 | etot = -1077.76725744269 +56000 ekin = 129.745971272492 | erot = 117.329047803033 | epot = -1324.84227644251 | etot = -1077.76725736699 +57000 ekin = 130.68679923891 | erot = 118.336149226794 | epot = -1326.79020584606 | etot = -1077.76725738035 +58000 ekin = 131.547485886187 | erot = 119.658488175854 | epot = -1328.97323145072 | etot = -1077.76725738868 +59000 ekin = 132.288746551762 | erot = 121.192124361468 | epot = -1331.2481283112 | etot = -1077.76725739797 +60000 ekin = 132.889658039575 | erot = 122.813399448196 | epot = -1333.47031489469 | etot = -1077.76725740691 +61000 ekin = 133.34147638721 | erot = 124.387402689362 | epot = -1335.49613649179 | etot = -1077.76725741522 +62000 ekin = 133.649114161524 | erot = 125.778714754977 | epot = -1337.19508633847 | etot = -1077.76725742197 +63000 ekin = 133.82819881192 | erot = 126.867080850077 | epot = -1338.46253708695 | etot = -1077.76725742496 +64000 ekin = 133.906684651824 | erot = 127.563040672905 | epot = -1339.23698275248 | etot = -1077.76725742775 +65000 ekin = 133.909388287634 | erot = 127.810288982225 | epot = -1339.48693469479 | etot = -1077.76725742493 +66000 ekin = 133.86081006735 | erot = 127.603400400037 | epot = -1339.23146788818 | etot = -1077.76725742079 +67000 ekin = 133.775485591323 | erot = 126.989915348575 | epot = -1338.53265835276 | etot = -1077.76725741286 +68000 ekin = 133.656407434476 | erot = 126.056031307506 | epot = -1337.47969615099 | etot = -1077.76725740901 +69000 ekin = 133.498245523806 | erot = 124.901121868324 | epot = -1336.16662479387 | etot = -1077.76725740175 +70000 ekin = 133.29399842671 | erot = 123.635623442427 | epot = -1334.69687926337 | etot = -1077.76725739423 +71000 ekin = 133.029392386924 | erot = 122.365171367186 | epot = -1333.16182114485 | etot = -1077.76725739074 +72000 ekin = 132.685056689193 | erot = 121.171597639892 | epot = -1331.62391171537 | etot = -1077.76725738628 +73000 ekin = 132.251376493387 | erot = 120.116099015078 | epot = -1330.13473289197 | etot = -1077.76725738351 +74000 ekin = 131.726574812548 | erot = 119.247057316129 | epot = -1328.74088951045 | etot = -1077.76725738177 +75000 ekin = 131.110698166934 | erot = 118.598252474103 | epot = -1327.47620801944 | etot = -1077.7672573784 +76000 ekin = 130.422389067205 | erot = 118.195180955537 | epot = -1326.38482739773 | etot = -1077.76725737499 +77000 ekin = 129.697453900293 | erot = 118.05495085627 | epot = -1325.51966212761 | etot = -1077.76725737104 +78000 ekin = 128.983808987508 | erot = 118.189138027539 | epot = -1324.94020438318 | etot = -1077.76725736813 +79000 ekin = 128.33503884882 | erot = 118.595476281743 | epot = -1324.69777249594 | etot = -1077.76725736537 +80000 ekin = 127.800117751073 | erot = 119.26689064397 | epot = -1324.83426576002 | etot = -1077.76725736498 +81000 ekin = 127.407996010304 | erot = 120.178391162382 | epot = -1325.35364454144 | etot = -1077.76725736875 +82000 ekin = 127.161473447285 | erot = 121.280514709077 | epot = -1326.20924553086 | etot = -1077.76725737449 +83000 ekin = 127.04595184901 | erot = 122.504106964497 | epot = -1327.31731619533 | etot = -1077.76725738182 +84000 ekin = 127.034443068044 | erot = 123.770035256801 | epot = -1328.57173571383 | etot = -1077.76725738899 +85000 ekin = 127.100009803031 | erot = 125.002871400657 | epot = -1329.87013859938 | etot = -1077.7672573957 +86000 ekin = 127.209916231691 | erot = 126.126063406782 | epot = -1331.10323704296 | etot = -1077.76725740449 +87000 ekin = 127.33974310822 | erot = 127.079810479666 | epot = -1332.186810994 | etot = -1077.76725740611 +88000 ekin = 127.492851572889 | erot = 127.842496747421 | epot = -1333.1026057236 | etot = -1077.76725740329 +89000 ekin = 127.697668813164 | erot = 128.428193060101 | epot = -1333.89311927022 | etot = -1077.76725739695 +90000 ekin = 128.002367682838 | erot = 128.890624121692 | epot = -1334.66024919208 | etot = -1077.76725738755 +91000 ekin = 128.464258986688 | erot = 129.314890049746 | epot = -1335.54640641371 | etot = -1077.76725737728 +92000 ekin = 129.138404881412 | erot = 129.795965407416 | epot = -1336.70162765837 | etot = -1077.76725736954 +93000 ekin = 130.05988004796 | erot = 130.410441748419 | epot = -1338.23757916353 | etot = -1077.76725736715 +94000 ekin = 131.22652253725 | erot = 131.190635069448 | epot = -1340.18441497914 | etot = -1077.76725737244 +95000 ekin = 132.586213223046 | erot = 132.107679404097 | epot = -1342.46115001118 | etot = -1077.76725738403 +96000 ekin = 134.044080427152 | erot = 133.075735506149 | epot = -1344.8870733339 | etot = -1077.7672574006 +97000 ekin = 135.476028603552 | erot = 133.967715320791 | epot = -1347.21100134248 | etot = -1077.76725741814 +98000 ekin = 136.748227204441 | erot = 134.641388466874 | epot = -1349.15687309791 | etot = -1077.76725742659 +99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 +100000 ekin = 138.392477025647 | erot = 134.944608034508 | epot = -1351.10434250636 | etot = -1077.76725744621 + 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 +Loop time of 54.6153 on 1 procs for 100000 steps with 148 atoms + +Performance: 2.699 ns/day, 8.893 hours/ns, 1830.989 timesteps/s, 270.986 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 52.073 | 52.073 | 52.073 | 0.0 | 95.35 +Bond | 0.74079 | 0.74079 | 0.74079 | 0.0 | 1.36 +Neigh | 0.010107 | 0.010107 | 0.010107 | 0.0 | 0.02 +Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.07 +Output | 0.097636 | 0.097636 | 0.097636 | 0.0 | 0.18 +Modify | 1.5841 | 1.5841 | 1.5841 | 0.0 | 2.90 +Other | | 0.06901 | | | 0.13 + +Nlocal: 148 ave 148 max 148 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4199 ave 4199 max 4199 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4199 +Ave neighs/atom = 28.371622 +Ave special neighs/atom = 6 +Neighbor list builds = 100 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:54 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 new file mode 100644 index 0000000000..fa68fac2c2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 @@ -0,0 +1,211 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (0 0 0) to (851 851 851) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + orthogonal box = (0 0 0) to (851 851 851) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 148 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.011 seconds +Setting atom values ... + 148 settings made for mass +148 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 36 36 36 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 +Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.668 | 7.742 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 278.46107 -1367.7166 42.531022 -1203.1698 -0.0059756093 6.1629505e+08 +1000 ekin = 122.370905858635 | erot = 126.447129514011 | epot = -1326.58529267981 | etot = -1077.76725730716 +2000 ekin = 122.691275133791 | erot = 127.497291822808 | epot = -1327.95582427469 | etot = -1077.76725731809 +3000 ekin = 122.920677842253 | erot = 128.459039892254 | epot = -1329.14697506148 | etot = -1077.76725732698 +4000 ekin = 123.015104309575 | erot = 129.250631266888 | epot = -1330.03299290867 | etot = -1077.7672573322 +5000 ekin = 122.957006098101 | erot = 129.822304188925 | epot = -1330.54656761964 | etot = -1077.76725733262 +6000 ekin = 122.758396503728 | erot = 130.158463496346 | epot = -1330.68411732949 | etot = -1077.76725732941 +7000 ekin = 122.444997038108 | erot = 130.272135143499 | epot = -1330.48438950495 | etot = -1077.76725732334 +8000 ekin = 122.055455926323 | erot = 130.202756105441 | epot = -1330.02546934809 | etot = -1077.76725731633 +9000 ekin = 121.639778047767 | erot = 130.001921534637 | epot = -1329.40895689073 | etot = -1077.76725730833 +10000 ekin = 121.255561480543 | erot = 129.724613334694 | epot = -1328.74743211587 | etot = -1077.76725730063 +11000 ekin = 120.959150047793 | erot = 129.417382591737 | epot = -1328.14378993382 | etot = -1077.76725729429 +12000 ekin = 120.804873255897 | erot = 129.110119861453 | epot = -1327.68225040707 | etot = -1077.76725728972 +13000 ekin = 120.846923120261 | erot = 128.8114527819 | epot = -1327.42563318933 | etot = -1077.76725728717 +14000 ekin = 121.124227416955 | erot = 128.51031885751 | epot = -1327.40180356072 | etot = -1077.76725728625 +15000 ekin = 121.666723735015 | erot = 128.179805529184 | epot = -1327.61378655278 | etot = -1077.76725728858 +16000 ekin = 122.48420413773 | erot = 127.771410123803 | epot = -1328.02287155596 | etot = -1077.76725729443 +17000 ekin = 123.554901437623 | erot = 127.223257664152 | epot = -1328.54541640317 | etot = -1077.76725730139 +18000 ekin = 124.838358543238 | erot = 126.479155255366 | epot = -1329.0847711071 | etot = -1077.7672573085 +19000 ekin = 126.271030938727 | erot = 125.497490625601 | epot = -1329.53577887969 | etot = -1077.76725731536 +20000 ekin = 127.785246119996 | erot = 124.269691231029 | epot = -1329.82219466646 | etot = -1077.76725731543 +21000 ekin = 129.341920134184 | erot = 122.835059904169 | epot = -1329.94423735083 | etot = -1077.76725731247 +22000 ekin = 130.91969100621 | erot = 121.2628767273 | epot = -1329.94982504098 | etot = -1077.76725730747 +23000 ekin = 132.506705548099 | erot = 119.637982005259 | epot = -1329.91194485557 | etot = -1077.76725730222 +24000 ekin = 134.092490326558 | erot = 118.039019184419 | epot = -1329.89876681119 | etot = -1077.76725730022 +25000 ekin = 135.660464836621 | erot = 116.515685186213 | epot = -1329.94340732286 | etot = -1077.76725730003 +26000 ekin = 137.186778726603 | erot = 115.085213344396 | epot = -1330.03924937554 | etot = -1077.76725730454 +27000 ekin = 138.631216641226 | erot = 113.733576310578 | epot = -1330.13205025948 | etot = -1077.76725730767 +28000 ekin = 139.956351860934 | erot = 112.450817889845 | epot = -1330.17442705975 | etot = -1077.76725730897 +29000 ekin = 141.132095730946 | erot = 111.248013058276 | epot = -1330.14736609673 | etot = -1077.76725730751 +30000 ekin = 142.135255524949 | erot = 110.165318126416 | epot = -1330.06783095566 | etot = -1077.76725730429 +31000 ekin = 142.945319498097 | erot = 109.269063455861 | epot = -1329.98164025322 | etot = -1077.76725729926 +32000 ekin = 143.550508334479 | erot = 108.64643534335 | epot = -1329.96420097205 | etot = -1077.76725729422 +33000 ekin = 143.941923793332 | erot = 108.385261854403 | epot = -1330.09444293819 | etot = -1077.76725729046 +34000 ekin = 144.112039801499 | erot = 108.556164698166 | epot = -1330.43546178798 | etot = -1077.76725728831 +35000 ekin = 144.054908300967 | erot = 109.203418763407 | epot = -1331.02558435228 | etot = -1077.76725728791 +36000 ekin = 143.757709793105 | erot = 110.342536293123 | epot = -1331.8675033756 | etot = -1077.76725728938 +37000 ekin = 143.224204313509 | erot = 111.950884348849 | epot = -1332.942345956 | etot = -1077.76725729364 +38000 ekin = 142.457513980675 | erot = 113.968727530033 | epot = -1334.19349881072 | etot = -1077.76725730001 +39000 ekin = 141.463565854944 | erot = 116.297237354849 | epot = -1335.52806051882 | etot = -1077.76725730903 +40000 ekin = 140.250124908963 | erot = 118.793122406281 | epot = -1336.81050463698 | etot = -1077.76725732174 +41000 ekin = 138.820773211815 | erot = 121.268568926305 | epot = -1337.85659947459 | etot = -1077.76725733647 +42000 ekin = 137.182796339923 | erot = 123.506485031839 | epot = -1338.45653872252 | etot = -1077.76725735076 +43000 ekin = 135.367500581475 | erot = 125.290331074407 | epot = -1338.42508901096 | etot = -1077.76725735507 +44000 ekin = 133.337269375166 | erot = 126.415468495773 | epot = -1337.51999529677 | etot = -1077.76725742583 +45000 ekin = 131.43904941389 | erot = 126.724836949369 | epot = -1335.93114371325 | etot = -1077.76725734999 +46000 ekin = 129.845441134593 | erot = 126.391857491264 | epot = -1334.00455608502 | etot = -1077.76725745916 +47000 ekin = 128.256459545521 | erot = 125.565939986761 | epot = -1331.58965689646 | etot = -1077.76725736417 +48000 ekin = 127.882214731216 | erot = 124.23425498392 | epot = -1329.88372728254 | etot = -1077.7672575674 +49000 ekin = 127.351717354214 | erot = 122.498251564087 | epot = -1327.61722629563 | etot = -1077.76725737733 +50000 ekin = 127.042187382636 | erot = 120.712825414824 | epot = -1325.52227015942 | etot = -1077.76725736196 +51000 ekin = 126.939090812203 | erot = 119.088171838501 | epot = -1323.7945200008 | etot = -1077.76725735009 +52000 ekin = 127.052758247806 | erot = 117.797033031227 | epot = -1322.61704861958 | etot = -1077.76725734055 +53000 ekin = 127.36733086557 | erot = 116.951027484844 | epot = -1322.08561579166 | etot = -1077.76725744124 +54000 ekin = 127.699598694242 | erot = 116.588954946942 | epot = -1322.05581098738 | etot = -1077.7672573462 +55000 ekin = 128.765472970119 | erot = 116.722527775956 | epot = -1323.25525818877 | etot = -1077.76725744269 +56000 ekin = 129.745971272485 | erot = 117.329047803041 | epot = -1324.84227644252 | etot = -1077.76725736699 +57000 ekin = 130.686799238902 | erot = 118.336149226803 | epot = -1326.79020584605 | etot = -1077.76725738035 +58000 ekin = 131.547485886178 | erot = 119.658488175863 | epot = -1328.97323145072 | etot = -1077.76725738868 +59000 ekin = 132.288746551752 | erot = 121.192124361476 | epot = -1331.24812831119 | etot = -1077.76725739797 +60000 ekin = 132.889658039566 | erot = 122.813399448204 | epot = -1333.47031489469 | etot = -1077.76725740692 +61000 ekin = 133.341476387201 | erot = 124.387402689369 | epot = -1335.49613649179 | etot = -1077.76725741522 +62000 ekin = 133.649114161516 | erot = 125.778714754983 | epot = -1337.19508633847 | etot = -1077.76725742197 +63000 ekin = 133.828198811913 | erot = 126.867080850083 | epot = -1338.46253708696 | etot = -1077.76725742496 +64000 ekin = 133.906684651817 | erot = 127.56304067291 | epot = -1339.23698275248 | etot = -1077.76725742776 +65000 ekin = 133.909388287628 | erot = 127.81028898223 | epot = -1339.48693469479 | etot = -1077.76725742493 +66000 ekin = 133.860810067346 | erot = 127.603400400042 | epot = -1339.23146788819 | etot = -1077.7672574208 +67000 ekin = 133.775485591319 | erot = 126.98991534858 | epot = -1338.53265835276 | etot = -1077.76725741286 +68000 ekin = 133.656407434473 | erot = 126.056031307511 | epot = -1337.479696151 | etot = -1077.76725740901 +69000 ekin = 133.498245523803 | erot = 124.901121868328 | epot = -1336.16662479388 | etot = -1077.76725740175 +70000 ekin = 133.293998426708 | erot = 123.635623442431 | epot = -1334.69687926337 | etot = -1077.76725739423 +71000 ekin = 133.029392386922 | erot = 122.36517136719 | epot = -1333.16182114486 | etot = -1077.76725739074 +72000 ekin = 132.685056689192 | erot = 121.171597639896 | epot = -1331.62391171537 | etot = -1077.76725738628 +73000 ekin = 132.251376493386 | erot = 120.116099015081 | epot = -1330.13473289197 | etot = -1077.76725738351 +74000 ekin = 131.726574812547 | erot = 119.247057316132 | epot = -1328.74088951045 | etot = -1077.76725738177 +75000 ekin = 131.110698166933 | erot = 118.598252474106 | epot = -1327.47620801944 | etot = -1077.7672573784 +76000 ekin = 130.422389067204 | erot = 118.195180955539 | epot = -1326.38482739773 | etot = -1077.76725737499 +77000 ekin = 129.697453900292 | erot = 118.054950856271 | epot = -1325.51966212761 | etot = -1077.76725737104 +78000 ekin = 128.983808987507 | erot = 118.18913802754 | epot = -1324.94020438318 | etot = -1077.76725736813 +79000 ekin = 128.33503884882 | erot = 118.595476281743 | epot = -1324.69777249594 | etot = -1077.76725736537 +80000 ekin = 127.800117751073 | erot = 119.266890643969 | epot = -1324.83426576002 | etot = -1077.76725736498 +81000 ekin = 127.407996010304 | erot = 120.178391162381 | epot = -1325.35364454144 | etot = -1077.76725736875 +82000 ekin = 127.161473447286 | erot = 121.280514709075 | epot = -1326.20924553085 | etot = -1077.76725737449 +83000 ekin = 127.045951849011 | erot = 122.504106964495 | epot = -1327.31731619533 | etot = -1077.76725738182 +84000 ekin = 127.034443068046 | erot = 123.770035256799 | epot = -1328.57173571383 | etot = -1077.76725738899 +85000 ekin = 127.100009803033 | erot = 125.002871400656 | epot = -1329.87013859939 | etot = -1077.7672573957 +86000 ekin = 127.209916231694 | erot = 126.12606340678 | epot = -1331.10323704296 | etot = -1077.76725740449 +87000 ekin = 127.339743108223 | erot = 127.079810479664 | epot = -1332.186810994 | etot = -1077.76725740611 +88000 ekin = 127.492851572892 | erot = 127.842496747418 | epot = -1333.1026057236 | etot = -1077.76725740329 +89000 ekin = 127.697668813166 | erot = 128.428193060097 | epot = -1333.89311927021 | etot = -1077.76725739695 +90000 ekin = 128.00236768284 | erot = 128.890624121688 | epot = -1334.66024919208 | etot = -1077.76725738755 +91000 ekin = 128.464258986691 | erot = 129.314890049742 | epot = -1335.54640641371 | etot = -1077.76725737728 +92000 ekin = 129.138404881414 | erot = 129.795965407411 | epot = -1336.70162765836 | etot = -1077.76725736954 +93000 ekin = 130.059880047962 | erot = 130.410441748414 | epot = -1338.23757916353 | etot = -1077.76725736715 +94000 ekin = 131.226522537251 | erot = 131.190635069444 | epot = -1340.18441497913 | etot = -1077.76725737244 +95000 ekin = 132.586213223046 | erot = 132.107679404094 | epot = -1342.46115001117 | etot = -1077.76725738403 +96000 ekin = 134.044080427153 | erot = 133.075735506146 | epot = -1344.88707333389 | etot = -1077.76725740059 +97000 ekin = 135.476028603552 | erot = 133.967715320788 | epot = -1347.21100134248 | etot = -1077.76725741814 +98000 ekin = 136.748227204441 | erot = 134.641388466873 | epot = -1349.15687309791 | etot = -1077.76725742659 +99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 +100000 ekin = 138.392477025646 | erot = 134.94460803451 | epot = -1351.10434250636 | etot = -1077.76725744621 + 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 +Loop time of 20.8885 on 4 procs for 100000 steps with 148 atoms + +Performance: 7.056 ns/day, 3.401 hours/ns, 4787.333 timesteps/s, 708.525 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.553 | 15.593 | 18.744 | 74.9 | 74.65 +Bond | 0.22099 | 0.22585 | 0.22864 | 0.6 | 1.08 +Neigh | 0.004397 | 0.0044708 | 0.004533 | 0.1 | 0.02 +Comm | 1.2201 | 4.3856 | 8.4421 | 141.8 | 21.00 +Output | 0.035571 | 0.037478 | 0.038787 | 0.7 | 0.18 +Modify | 0.45808 | 0.46752 | 0.47581 | 1.0 | 2.24 +Other | | 0.1748 | | | 0.84 + +Nlocal: 37 ave 38 max 36 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 111 ave 112 max 110 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1049.75 ave 1288 max 753 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 4199 +Ave neighs/atom = 28.371622 +Ave special neighs/atom = 6 +Neighbor list builds = 100 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:20 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 new file mode 100644 index 0000000000..4936c7e9bd --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..a01079b1ec --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463642 | etot = -49.9334369948331 +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -79.708623 6.3865285 -66.715222 -0.044062421 39304000 +1000 ekin = 6.41530681673926 | erot = 17.3249659795569 | epot = -73.6737097924625 | etot = -49.9334369961663 +2000 ekin = 6.27960997228419 | erot = 17.8454841526973 | epot = -74.0585311228698 | etot = -49.9334369978883 +3000 ekin = 6.20339572000348 | erot = 18.3141946085155 | epot = -74.4510273282071 | etot = -49.9334369996881 +4000 ekin = 6.18541696870776 | erot = 18.7042662877837 | epot = -74.8231202577462 | etot = -49.9334370012548 +5000 ekin = 6.22079685461299 | erot = 18.9945001618931 | epot = -75.1487340188923 | etot = -49.9334370023862 +6000 ekin = 6.30238619195772 | erot = 19.1711640282348 | epot = -75.4069872232165 | etot = -49.933437003024 +7000 ekin = 6.42181744516985 | erot = 19.2282392613116 | epot = -75.5834937096768 | etot = -49.9334370031954 +8000 ekin = 6.5702083768984 | erot = 19.1666965396848 | epot = -75.670341919563 | etot = -49.9334370029798 +9000 ekin = 6.73869975295017 | erot = 18.9934225090914 | epot = -75.6655592644387 | etot = -49.9334370023971 +10000 ekin = 6.91896362918058 | erot = 18.720482841468 | epot = -75.5728834721419 | etot = -49.9334370014934 +11000 ekin = 7.10364142561688 | erot = 18.3641504994904 | epot = -75.4012289254607 | etot = -49.9334370003534 +12000 ekin = 7.28657388923056 | erot = 17.9433928027825 | epot = -75.1634036911466 | etot = -49.9334369991335 +13000 ekin = 7.46274124826267 | erot = 17.4778556704808 | epot = -74.8740339167287 | etot = -49.9334369979852 +14000 ekin = 7.62796631031633 | erot = 16.985794378233 | epot = -74.5471976856215 | etot = -49.9334369970722 +15000 ekin = 7.77853508999226 | erot = 16.4826987969597 | epot = -74.1946708831607 | etot = -49.9334369962087 +16000 ekin = 7.91091226447414 | erot = 15.9810202779915 | epot = -73.8253695379244 | etot = -49.9334369954588 +17000 ekin = 8.02167864528801 | erot = 15.4888629495771 | epot = -73.4439785905236 | etot = -49.9334369956585 +18000 ekin = 8.10771648329849 | erot = 15.0085330298885 | epot = -73.0496865092416 | etot = -49.9334369960546 +19000 ekin = 8.16663757201098 | erot = 14.5368419756962 | epot = -72.6369165441952 | etot = -49.933436996488 +20000 ekin = 8.19737361822045 | erot = 14.069473517068 | epot = -72.2002841320777 | etot = -49.9334369967892 +21000 ekin = 8.200840326377 | erot = 13.6028244433726 | epot = -71.7371017665554 | etot = -49.9334369968058 +22000 ekin = 8.18058151811635 | erot = 13.1355858369993 | epot = -71.2496043515412 | etot = -49.9334369964255 +23000 ekin = 8.14330066835266 | erot = 12.6698318997777 | epot = -70.7465695637165 | etot = -49.9334369955862 +24000 ekin = 8.09918346860519 | erot = 12.2114790537769 | epot = -70.2440995166709 | etot = -49.9334369942888 +25000 ekin = 8.06188796651942 | erot = 11.7700779899392 | epot = -69.7654029490659 | etot = -49.9334369926073 +26000 ekin = 8.04803038217859 | erot = 11.357977539424 | epot = -69.3394449122889 | etot = -49.9334369906863 +27000 ekin = 8.07613224077752 | erot = 10.9889629668064 | epot = -68.9985321963396 | etot = -49.9334369887557 +28000 ekin = 8.16468286004856 | erot = 10.6764628926903 | epot = -68.7745827398655 | etot = -49.9334369871266 +29000 ekin = 8.32943276357165 | erot = 10.4314466403616 | epot = -68.6943163900859 | etot = -49.9334369861526 +30000 ekin = 8.58019899558303 | erot = 10.260206659823 | epot = -68.7738426415863 | etot = -49.9334369861802 +31000 ekin = 8.91780959359565 | erot = 10.1623429442233 | epot = -69.0135895252605 | etot = -49.9334369874415 +32000 ekin = 9.33207993074479 | erot = 10.1294239012755 | epot = -69.3949408219811 | etot = -49.9334369899608 +33000 ekin = 9.80167373728905 | erot = 10.1460133617213 | epot = -69.8811240921766 | etot = -49.9334369931663 +34000 ekin = 10.296255703772 | erot = 10.1906808991803 | epot = -70.4203736002083 | etot = -49.933436997256 +35000 ekin = 10.7808236403015 | erot = 10.2363285925375 | epot = -70.950589233993 | etot = -49.9334370011539 +36000 ekin = 11.2209991001448 | erot = 10.2573020893315 | epot = -71.4117381937016 | etot = -49.9334370042253 +37000 ekin = 11.5878770725935 | erot = 10.233920295851 | epot = -71.7552343744929 | etot = -49.9334370060484 +38000 ekin = 11.8612836540756 | erot = 10.1555553859583 | epot = -71.9502760465432 | etot = -49.9334370065093 +39000 ekin = 12.0309099424617 | erot = 10.0214706213655 | epot = -71.985817569609 | etot = -49.9334370057818 +40000 ekin = 12.0955556066702 | erot = 9.83943808382945 | epot = -71.8684306947124 | etot = -49.9334370042128 +41000 ekin = 12.0612052446598 | erot = 9.62294084167585 | epot = -71.617583088525 | etot = -49.9334370021893 +42000 ekin = 11.9387239948167 | erot = 9.38805049860224 | epot = -71.2602114934562 | etot = -49.9334370000373 +43000 ekin = 11.7417170850644 | erot = 9.15084162780929 | epot = -70.8259957108611 | etot = -49.9334369979874 +44000 ekin = 11.4847881035009 | erot = 8.92568438359922 | epot = -70.3439094834557 | etot = -49.9334369963556 +45000 ekin = 11.1822274471315 | erot = 8.72337977254416 | epot = -69.8390442145234 | etot = -49.9334369948477 +46000 ekin = 10.8470862022847 | erot = 8.55290687697305 | epot = -69.3334300728894 | etot = -49.9334369936317 +47000 ekin = 10.4905994457614 | erot = 8.42173082249889 | epot = -68.8457672609551 | etot = -49.9334369926948 +48000 ekin = 10.1219833658041 | erot = 8.33574076580856 | epot = -68.3911611235985 | etot = -49.9334369919859 +49000 ekin = 9.74860996204229 | erot = 8.29978137994427 | epot = -67.9818283334164 | etot = -49.9334369914298 +50000 ekin = 9.37652878062106 | erot = 8.3181429829463 | epot = -67.6281087545116 | etot = -49.9334369909443 +51000 ekin = 9.01124628424547 | erot = 8.39494797706923 | epot = -67.3396312517619 | etot = -49.9334369904472 +52000 ekin = 8.65861585992268 | erot = 8.53436345461162 | epot = -67.1264163044102 | etot = -49.9334369898759 +53000 ekin = 8.32565221212492 | erot = 8.74055503681473 | epot = -66.9996442381288 | etot = -49.9334369891891 +54000 ekin = 8.02107164181931 | erot = 9.01735593163919 | epot = -66.9718645619368 | etot = -49.9334369884783 +55000 ekin = 7.75537320775564 | erot = 9.36712982138555 | epot = -67.0559400169756 | etot = -49.9334369878344 +56000 ekin = 7.54033857901023 | erot = 9.78947615586548 | epot = -67.263251722307 | etot = -49.9334369874313 +57000 ekin = 7.38797148977987 | erot = 10.2796726902731 | epot = -67.6010811675105 | etot = -49.9334369874576 +58000 ekin = 7.30907596761463 | erot = 10.8272746456741 | epot = -68.0697876013461 | etot = -49.9334369880574 +59000 ekin = 7.31183154532697 | erot = 11.4154638702662 | epot = -68.6607324048616 | etot = -49.9334369892684 +60000 ekin = 7.40073708729543 | erot = 12.0215350766978 | epot = -69.3557091550092 | etot = -49.933436991016 +61000 ekin = 7.57612697427838 | erot = 12.6184730514599 | epot = -70.1280370189361 | etot = -49.9334369931978 +62000 ekin = 7.83421085835969 | erot = 13.1768169062567 | epot = -70.9444647601164 | etot = -49.9334369955 +63000 ekin = 8.16736345530171 | erot = 13.6689818833254 | epot = -71.7697823361826 | etot = -49.9334369975555 +64000 ekin = 8.56437270810164 | erot = 14.0716865201635 | epot = -72.5694962279815 | etot = -49.9334369997164 +65000 ekin = 9.01149485546105 | erot = 14.3654371918515 | epot = -73.310369048807 | etot = -49.9334370014944 +66000 ekin = 9.49327902442042 | erot = 14.5383989864003 | epot = -73.9651150135785 | etot = -49.9334370027578 +67000 ekin = 9.99325449816094 | erot = 14.5878691516415 | epot = -74.5145606532497 | etot = -49.9334370034473 +68000 ekin = 10.4944771426633 | erot = 14.5206532270625 | epot = -74.9485673733188 | etot = -49.933437003593 +69000 ekin = 10.9798545698929 | erot = 14.3522752904606 | epot = -75.2655668636681 | etot = -49.9334370033147 +70000 ekin = 11.4322492583888 | erot = 14.1050236216679 | epot = -75.4707098828583 | etot = -49.9334370028015 +71000 ekin = 11.8344774050144 | erot = 13.8051158639603 | epot = -75.5730302711275 | etot = -49.9334370021529 +72000 ekin = 12.1694138303341 | erot = 13.4802146493531 | epot = -75.5830654819228 | etot = -49.9334370022356 +73000 ekin = 12.4176450109615 | erot = 13.1540122377618 | epot = -75.5050942510562 | etot = -49.9334370023328 +74000 ekin = 12.5615004066025 | erot = 12.844248053038 | epot = -75.3391854623092 | etot = -49.9334370026687 +75000 ekin = 12.5860719279485 | erot = 12.5626890441996 | epot = -75.0821979751944 | etot = -49.9334370030463 +76000 ekin = 12.4812201739639 | erot = 12.3157495780693 | epot = -74.7304067552152 | etot = -49.933437003182 +77000 ekin = 12.2439814422807 | erot = 12.1061362624702 | epot = -74.2835547075503 | etot = -49.9334370027995 +78000 ekin = 11.8805929734489 | erot = 11.9347890944435 | epot = -73.7488190696168 | etot = -49.9334370017243 +79000 ekin = 11.407513143564 | erot = 11.8023493789743 | epot = -73.1432995224891 | etot = -49.9334369999508 +80000 ekin = 10.8509854812392 | erot = 11.7096658028891 | epot = -72.4940882817776 | etot = -49.9334369976493 +81000 ekin = 10.2450327503611 | erot = 11.6573342346762 | epot = -71.8358039801528 | etot = -49.9334369951155 +82000 ekin = 9.62812700027476 | erot = 11.6446829926405 | epot = -71.2062469856182 | etot = -49.933436992703 +83000 ekin = 9.03903873930662 | erot = 11.6687532921685 | epot = -70.6412290222223 | etot = -49.9334369907472 +84000 ekin = 8.51249186343724 | erot = 11.7236867864198 | epot = -70.1696156393611 | etot = -49.9334369895041 +85000 ekin = 8.07528521987734 | erot = 11.8007513441408 | epot = -69.8094735531451 | etot = -49.933436989127 +86000 ekin = 7.74350481028741 | erot = 11.888905733036 | epot = -69.5658475329518 | etot = -49.9334369896284 +87000 ekin = 7.52120913163795 | erot = 11.9758324996818 | epot = -69.4304786226217 | etot = -49.9334369913019 +88000 ekin = 7.39850764773337 | erot = 12.0479648689118 | epot = -69.3799095098051 | etot = -49.93343699316 +89000 ekin = 7.35699193773618 | erot = 12.0941781544058 | epot = -69.3846070872457 | etot = -49.9334369951037 +90000 ekin = 7.37367999758399 | erot = 12.1080231759532 | epot = -69.4151401703038 | etot = -49.9334369967666 +91000 ekin = 7.42410695857772 | erot = 12.0887796846358 | epot = -69.4463236410925 | etot = -49.9334369978791 +92000 ekin = 7.48574151827147 | erot = 12.042064982234 | epot = -69.4612434988297 | etot = -49.9334369983243 +93000 ekin = 7.5403711898821 | erot = 11.9791807163969 | epot = -69.4529889044436 | etot = -49.9334369981646 +94000 ekin = 7.57533062469026 | erot = 11.9152823419623 | epot = -69.4240499641669 | etot = -49.9334369975144 +95000 ekin = 7.58377941253783 | erot = 11.8670735491572 | epot = -69.3842899582943 | etot = -49.9334369965993 +96000 ekin = 7.56434675210399 | erot = 11.8500107777802 | epot = -69.3477945255051 | etot = -49.9334369956209 +97000 ekin = 7.52038731169875 | erot = 11.8759317072189 | epot = -69.3297560136748 | etot = -49.9334369947572 +98000 ekin = 7.45894830728074 | erot = 11.9513447834672 | epot = -69.3437300849006 | etot = -49.9334369941527 +99000 ekin = 7.3894451101094 | erot = 12.0764734057244 | epot = -69.3993555097599 | etot = -49.9334369939261 +100000 ekin = 7.32205635827605 | erot = 12.2450152227774 | epot = -69.5005085752216 | etot = -49.9334369941681 +101000 ekin = 7.26597138620094 | erot = 12.4445407770089 | epot = -69.6439491581323 | etot = -49.9334369949225 +102000 ekin = 7.22778180819636 | erot = 12.6574945089323 | epot = -69.8187133132872 | etot = -49.9334369961585 +103000 ekin = 7.21040494123207 | erot = 12.8628067179971 | epot = -70.0066486569777 | etot = -49.9334369977485 +104000 ekin = 7.21287832486989 | erot = 13.0381084092498 | epot = -70.1844237335803 | etot = -49.9334369994605 +105000 ekin = 7.23115719659566 | erot = 13.1624311874587 | epot = -70.3270253850435 | etot = -49.9334370009891 +106000 ekin = 7.25975107867426 | erot = 13.2191029175833 | epot = -70.4122909982755 | etot = -49.9334370020179 +107000 ekin = 7.29377758656529 | erot = 13.1984000366873 | epot = -70.4256146255374 | etot = -49.9334370022848 +108000 ekin = 7.33090314151437 | erot = 13.0994774135712 | epot = -70.3638175567295 | etot = -49.933437001644 +109000 ekin = 7.37271454696904 | erot = 12.9312031783767 | epot = -70.2373547254362 | etot = -49.9334370000905 +110000 ekin = 7.42526209058348 | erot = 12.7117380447812 | epot = -70.0704371331194 | etot = -49.9334369977548 +111000 ekin = 7.49872514941575 | erot = 12.4669230054386 | epot = -69.8990851497371 | etot = -49.9334369948828 +112000 ekin = 7.60628796279973 | erot = 12.2276899311231 | epot = -69.7674148857286 | etot = -49.9334369918058 +113000 ekin = 7.76235901185271 | erot = 12.0267610902749 | epot = -69.7225570910432 | etot = -49.9334369889156 +114000 ekin = 7.98027485026653 | erot = 11.8949023522835 | epot = -69.8086141891872 | etot = -49.9334369866372 +115000 ekin = 8.27045851930279 | erot = 11.8569578160189 | epot = -70.0608533199909 | etot = -49.9334369846692 +116000 ekin = 8.64333470390531 | erot = 11.927372525046 | epot = -70.5041442140703 | etot = -49.933436985119 +117000 ekin = 9.09183845377715 | erot = 12.108244816281 | epot = -71.1335202571184 | etot = -49.9334369870603 +118000 ekin = 9.59711279490118 | erot = 12.3880852370698 | epot = -71.9186350224121 | etot = -49.9334369904412 +119000 ekin = 10.1316662415165 | erot = 12.7420777955395 | epot = -72.8071810320392 | etot = -49.9334369949833 +120000 ekin = 10.6612602592498 | erot = 13.1344486371313 | epot = -73.7291458965887 | etot = -49.9334370002077 +121000 ekin = 11.1480057224142 | erot = 13.5226300221742 | epot = -74.6040727500911 | etot = -49.9334370055027 +122000 ekin = 11.5541779480657 | erot = 13.8626563199417 | epot = -75.3502712782362 | etot = -49.9334370102287 +123000 ekin = 11.8461299089274 | erot = 14.1149357811302 | epot = -75.8945027038779 | etot = -49.9334370138204 +124000 ekin = 11.9977139994366 | erot = 14.2494171746183 | epot = -76.1805681899317 | etot = -49.9334370158768 +125000 ekin = 11.9927642881939 | erot = 14.2492577099009 | epot = -76.175459014312 | etot = -49.9334370162172 +126000 ekin = 11.8263836634494 | erot = 14.1123955938888 | epot = -75.8722162722326 | etot = -49.9334370148943 +127000 ekin = 11.5049845403692 | erot = 13.8508742683788 | epot = -75.2892958209089 | etot = -49.9334370121609 +128000 ekin = 11.0452237618988 | erot = 13.48823800404 | epot = -74.4668987743424 | etot = -49.9334370084036 +129000 ekin = 10.4721243932075 | erot = 13.0556836611653 | epot = -73.4612450584324 | etot = -49.9334370040595 +130000 ekin = 9.81675568764214 | erot = 12.5878092612813 | epot = -72.3380019484647 | etot = -49.9334369995413 +131000 ekin = 9.11382601710269 | erot = 12.1187210112526 | epot = -71.165984023543 | etot = -49.9334369951877 +132000 ekin = 8.3994419110073 | erot = 11.6790046180508 | epot = -70.011883520305 | etot = -49.9334369912469 +133000 ekin = 7.70914257803186 | erot = 11.2937451501986 | epot = -68.936324716116 | etot = -49.9334369878856 +134000 ekin = 7.0759988527824 | erot = 10.9811951880483 | epot = -67.9906310260634 | etot = -49.9334369852327 +135000 ekin = 6.52777388754256 | erot = 10.75096079726 | epot = -67.2121716681418 | etot = -49.9334369833392 +136000 ekin = 6.08771006340461 | erot = 10.6081410500038 | epot = -66.6292880956376 | etot = -49.9334369822292 +137000 ekin = 5.77298785581476 | erot = 10.552372604197 | epot = -66.2587974419407 | etot = -49.9334369819289 +138000 ekin = 5.59354954718462 | erot = 10.5779497433281 | epot = -66.1049362729332 | etot = -49.9334369824205 +139000 ekin = 5.55166881072913 | erot = 10.6745917743557 | epot = -66.1596975687036 | etot = -49.9334369836187 +140000 ekin = 5.64223691297485 | erot = 10.8284932797371 | epot = -66.4041671780735 | etot = -49.9334369853615 +141000 ekin = 5.85383891387405 | erot = 11.0237191850704 | epot = -66.8109950863643 | etot = -49.9334369874198 +142000 ekin = 6.17049552359047 | erot = 11.2439004345778 | epot = -67.3478329477023 | etot = -49.9334369895341 +143000 ekin = 6.57375238284704 | erot = 11.4740276162674 | epot = -67.9812169905818 | etot = -49.9334369914673 +144000 ekin = 7.04468895168924 | erot = 11.701994075136 | epot = -68.680120019886 | etot = -49.9334369930608 +145000 ekin = 7.56544773358585 | erot = 11.9199568354569 | epot = -69.4188415632307 | etot = -49.9334369941879 +146000 ekin = 8.1200495304631 | erot = 12.1239691631675 | epot = -70.1774556887215 | etot = -49.933436995091 +147000 ekin = 8.69445128023778 | erot = 12.3121155932595 | epot = -70.9400038693255 | etot = -49.9334369958282 +148000 ekin = 9.27603993874859 | erot = 12.4837480427639 | epot = -71.6932249780922 | etot = -49.9334369965798 +149000 ekin = 9.85285670508252 | erot = 12.6377352950257 | epot = -72.4240289976087 | etot = -49.9334369975005 +150000 ekin = 10.4128357127046 | erot = 12.7710161831569 | epot = -73.1172888945392 | etot = -49.9334369986777 +151000 ekin = 10.9432663251774 | erot = 12.8778265161479 | epot = -73.7545298414573 | etot = -49.933437000132 +152000 ekin = 11.4305853782861 | erot = 12.9496878240708 | epot = -74.3137102041522 | etot = -49.9334370017953 +153000 ekin = 11.8605190183234 | erot = 12.9761831588472 | epot = -74.7701391807206 | etot = -49.9334370035501 +154000 ekin = 12.2185434955891 | erot = 12.9462452354484 | epot = -75.0982257362823 | etot = -49.9334370052448 +155000 ekin = 12.4906128205059 | erot = 12.8496668717377 | epot = -75.2737166989594 | etot = -49.9334370067158 +156000 ekin = 12.6641064725816 | erot = 12.6785919431794 | epot = -75.2761354235628 | etot = -49.9334370078019 +157000 ekin = 12.7289594615905 | erot = 12.4288160114449 | epot = -75.0912124813834 | etot = -49.933437008348 +158000 ekin = 12.6789226204095 | erot = 12.1008375004914 | epot = -74.7131971291116 | etot = -49.9334370082108 +159000 ekin = 12.5128394530715 | erot = 11.7006734245223 | epot = -74.1469498848661 | etot = -49.9334370072723 +160000 ekin = 12.2357211071562 | erot = 11.2404384839248 | epot = -73.4095965965446 | etot = -49.9334370054637 +161000 ekin = 11.8593038686461 | erot = 10.7386616356059 | epot = -72.5314025070534 | etot = -49.9334370028014 +162000 ekin = 11.4017680282997 | erot = 10.2201339236183 | epot = -71.5553389513339 | etot = -49.9334369994158 +163000 ekin = 10.8864473298725 | erot = 9.71510625265767 | epot = -70.5349905780806 | etot = -49.9334369955505 +164000 ekin = 10.339639107013 | erot = 9.25770793160017 | epot = -69.5307840301537 | etot = -49.9334369915405 +165000 ekin = 9.78791680577074 | erot = 8.8835941059149 | epot = -68.60494789944 | etot = -49.9334369877544 +166000 ekin = 9.25550622083803 | erot = 8.62702487817795 | epot = -67.8159680835519 | etot = -49.9334369845359 +167000 ekin = 8.76224456450922 | erot = 8.51776140061236 | epot = -67.2134429472672 | etot = -49.9334369821456 +168000 ekin = 8.32243639262824 | erot = 8.57826893241441 | epot = -66.8341423057718 | etot = -49.9334369807292 +169000 ekin = 7.94465566391787 | erot = 8.82168625048319 | epot = -66.6997788947134 | etot = -49.9334369803124 +170000 ekin = 7.63232945982425 | erot = 9.25084013989436 | epot = -66.8166065805367 | etot = -49.9334369808181 +171000 ekin = 7.38529238380702 | erot = 9.85836147101373 | epot = -67.1770908361287 | etot = -49.9334369813079 +172000 ekin = 7.20610015415374 | erot = 10.627083624393 | epot = -67.766620762232 | etot = -49.9334369836853 +173000 ekin = 7.08749525316584 | erot = 11.5302525574929 | epot = -68.5511847971414 | etot = -49.9334369864827 +174000 ekin = 7.01847526595513 | erot = 12.5352232664751 | epot = -69.4871355219803 | etot = -49.93343698955 +175000 ekin = 6.9877080022007 | erot = 13.6056336792489 | epot = -70.526778674216 | etot = -49.9334369927664 +176000 ekin = 6.98383597858348 | erot = 14.7031290903658 | epot = -71.6204020649724 | etot = -49.9334369960231 +177000 ekin = 6.99559888535589 | erot = 15.7890361276343 | epot = -72.7180720121957 | etot = -49.9334369992054 +178000 ekin = 7.01192097921241 | erot = 16.8261106927661 | epot = -73.7714686741545 | etot = -49.933437002176 +179000 ekin = 7.02209184959173 | erot = 17.7804349003769 | epot = -74.7359637547449 | etot = -49.9334370047763 +180000 ekin = 7.01611155414299 | erot = 18.6234022668396 | epot = -75.572950827824 | etot = -49.9334370068414 +181000 ekin = 6.98519719010984 | erot = 19.333556749081 | epot = -76.2521909474248 | etot = -49.9334370082339 +182000 ekin = 6.92238544527395 | erot = 19.8970971418282 | epot = -76.7529195977555 | etot = -49.9334370106533 +183000 ekin = 6.8222759254291 | erot = 20.2982684170427 | epot = -77.0539813535497 | etot = -49.9334370110779 +184000 ekin = 6.68055376617427 | erot = 20.5336568135041 | epot = -77.1476475904154 | etot = -49.9334370107371 +185000 ekin = 6.49623294826009 | erot = 20.6104471437531 | epot = -77.0401171017118 | etot = -49.9334370096986 +186000 ekin = 6.27250921536155 | erot = 20.5422446873304 | epot = -76.7481909107548 | etot = -49.9334370080628 +187000 ekin = 6.01720154751464 | erot = 20.3471328407271 | epot = -76.2977713941871 | etot = -49.9334370059454 +188000 ekin = 5.74286684715253 | erot = 20.0458090594969 | epot = -75.7221129101206 | etot = -49.9334370034712 +189000 ekin = 5.46641873149874 | erot = 19.6593652976558 | epot = -75.0592210301649 | etot = -49.9334370010103 +190000 ekin = 5.20811212014894 | erot = 19.2080076862205 | epot = -74.3495568046836 | etot = -49.9334369983141 +191000 ekin = 4.98983337888069 | erot = 18.7117448291952 | epot = -73.6350152038308 | etot = -49.9334369957549 +192000 ekin = 4.83291851070295 | erot = 18.1889644778813 | epot = -72.9553199820979 | etot = -49.9334369935137 +193000 ekin = 4.75584764391605 | erot = 17.6560155879572 | epot = -72.3453002236067 | etot = -49.9334369917334 +194000 ekin = 4.77223428975476 | erot = 17.1270435377863 | epot = -71.8327148180403 | etot = -49.9334369904993 +195000 ekin = 4.88948018807988 | erot = 16.6140592370741 | epot = -71.4369764149749 | etot = -49.933436989821 +196000 ekin = 5.10830059790741 | erot = 16.127174742192 | epot = -71.1689123297485 | etot = -49.9334369896491 +197000 ekin = 5.42311350132857 | erot = 15.6748848012688 | epot = -71.0314352924944 | etot = -49.933436989897 +198000 ekin = 5.823101864179 | erot = 15.264261134288 | epot = -71.0207999889323 | etot = -49.9334369904653 +199000 ekin = 6.29365371082596 | erot = 14.9009682646058 | epot = -71.1280589666963 | etot = -49.9334369912645 +200000 ekin = 6.81787606879633 | erot = 14.5890840258131 | epot = -71.3403970868379 | etot = -49.9334369922284 +201000 ekin = 7.37794822150507 | erot = 14.330785798856 | epot = -71.6421710136752 | etot = -49.9334369933141 +202000 ekin = 7.95618720633075 | erot = 14.1260142258945 | epot = -72.0156384267148 | etot = -49.9334369944895 +203000 ekin = 8.53580140319485 | erot = 13.9722340620995 | epot = -72.4414724610252 | etot = -49.9334369957309 +204000 ekin = 9.10137690711189 | erot = 13.8643800543707 | epot = -72.8991939584906 | etot = -49.9334369970081 +205000 ekin = 9.63916729956463 | erot = 13.7950217250094 | epot = -73.3676260228628 | etot = -49.9334369982888 +206000 ekin = 10.1372494437201 | erot = 13.7547335571646 | epot = -73.8254200004191 | etot = -49.9334369995343 +207000 ekin = 10.5855843060113 | erot = 13.7326036344487 | epot = -74.2516249411772 | etot = -49.9334370007172 +208000 ekin = 10.9759973534346 | erot = 13.7167490933405 | epot = -74.6261834485714 | etot = -49.9334370017963 +209000 ekin = 11.3020857284075 | erot = 13.695034284837 | epot = -74.9305570159883 | etot = -49.9334370027438 +210000 ekin = 11.5590623102062 | erot = 13.6557304747736 | epot = -75.1482297885136 | etot = -49.9334370035338 +211000 ekin = 11.7435554570199 | erot = 13.5881804316498 | epot = -75.265172892812 | etot = -49.9334370041423 +212000 ekin = 11.8533937432468 | erot = 13.4834670393969 | epot = -75.2702977872005 | etot = -49.9334370045568 +213000 ekin = 11.887405437966 | erot = 13.3351971168151 | epot = -75.1560395594847 | etot = -49.9334370047037 +214000 ekin = 11.8452570406668 | erot = 13.1395898321962 | epot = -74.918283877557 | etot = -49.9334370046941 +215000 ekin = 11.7273549851562 | erot = 12.8956103790907 | epot = -74.5564023687286 | etot = -49.9334370044816 +216000 ekin = 11.5348514637304 | erot = 12.6051585142611 | epot = -74.073446982084 | etot = -49.9334370040925 +217000 ekin = 11.2698546386903 | erot = 12.2726360414478 | epot = -73.4759276836659 | etot = -49.9334370035278 +218000 ekin = 10.9360036470647 | erot = 11.9044881932643 | epot = -72.773928843055 | etot = -49.933437002726 +219000 ekin = 10.5395729894744 | erot = 11.509107893732 | epot = -71.9821178847383 | etot = -49.9334370015319 +220000 ekin = 10.0911390958416 | erot = 11.0974113407827 | epot = -71.12198743634 | etot = -49.9334369997158 +221000 ekin = 9.60752759203925 | erot = 10.6840231535665 | epot = -70.2249877426727 | etot = -49.9334369970669 +222000 ekin = 9.11332798616989 | erot = 10.2884385364029 | epot = -69.3352035161138 | etot = -49.933436993541 +223000 ekin = 8.64094443085901 | erot = 9.93507521512023 | epot = -68.5094566353819 | etot = -49.9334369894026 +224000 ekin = 8.22827965338114 | erot = 9.65121040808671 | epot = -67.8129270467276 | etot = -49.9334369852597 +225000 ekin = 7.91390905933865 | erot = 9.4625831391754 | epot = -67.3099291804781 | etot = -49.933436981964 +226000 ekin = 7.73074804872823 | erot = 9.38753011757196 | epot = -67.0517151464721 | etot = -49.9334369801719 +227000 ekin = 7.70009206552193 | erot = 9.43243479453588 | epot = -67.0659638403967 | etot = -49.9334369803389 +228000 ekin = 7.82788964264707 | erot = 9.58936456546829 | epot = -67.3506911902218 | etot = -49.9334369821065 +229000 ekin = 8.10285729533807 | erot = 9.8405603901581 | epot = -67.8768546713476 | etot = -49.9334369858514 +230000 ekin = 8.50059317628578 | erot = 10.1544474914862 | epot = -68.5884776580864 | etot = -49.9334369903144 +231000 ekin = 8.98918217097307 | erot = 10.493400619592 | epot = -69.4160197853243 | etot = -49.9334369947592 +232000 ekin = 9.53377851904017 | erot = 10.8217737549011 | epot = -70.2889892725772 | etot = -49.9334369986359 +233000 ekin = 10.1004633099863 | erot = 11.1105033366914 | epot = -71.1444036483326 | etot = -49.9334370016548 +234000 ekin = 10.658612255984 | erot = 11.3394799942009 | epot = -71.9315292539596 | etot = -49.9334370037748 +235000 ekin = 11.1819014328097 | erot = 11.497727774584 | epot = -72.6130662125069 | etot = -49.9334370051133 +236000 ekin = 11.6484473656525 | erot = 11.5820119850608 | epot = -73.1638963565643 | etot = -49.9334370058509 +237000 ekin = 12.0359802131749 | erot = 11.5953554338433 | epot = -73.5647726545056 | etot = -49.9334370074873 +238000 ekin = 12.321983609933 | erot = 11.5429422765501 | epot = -73.7983628944192 | etot = -49.9334370079361 +239000 ekin = 12.4929747866312 | erot = 11.4297860561661 | epot = -73.8561978508111 | etot = -49.9334370080138 +240000 ekin = 12.5412393847429 | erot = 11.2618516717113 | epot = -73.7365280640656 | etot = -49.9334370076113 +241000 ekin = 12.4660778052252 | erot = 11.0462123362422 | epot = -73.4457271480737 | etot = -49.9334370066063 +242000 ekin = 12.2750005609617 | erot = 10.7914527512415 | epot = -72.9998903170961 | etot = -49.9334370048929 +243000 ekin = 11.9845096947868 | erot = 10.5081603107686 | epot = -72.4261070080167 | etot = -49.9334370024614 +244000 ekin = 11.619935904703 | erot = 10.2090471828747 | epot = -71.7624200869649 | etot = -49.9334369993872 +245000 ekin = 11.2141782120078 | erot = 9.90860612972147 | epot = -71.0562213376396 | etot = -49.9334369959104 +246000 ekin = 10.804980066499 | erot = 9.62226262065129 | epot = -70.3606796795521 | etot = -49.9334369924019 +247000 ekin = 10.4306724668814 | erot = 9.36498469828495 | epot = -69.7290941544644 | etot = -49.9334369892981 +248000 ekin = 10.125200565836 | erot = 9.14967551152589 | epot = -69.2083130643903 | etot = -49.9334369870284 +249000 ekin = 9.91424863501087 | erot = 8.98570765839854 | epot = -68.8333932790368 | etot = -49.9334369856274 +250000 ekin = 9.81343088344703 | erot = 8.87752109616444 | epot = -68.6243889655634 | etot = -49.933436985952 +251000 ekin = 9.81990124694966 | erot = 8.82321712561382 | epot = -68.5765553598857 | etot = -49.9334369873223 +252000 ekin = 9.91845576760695 | erot = 8.81663197784401 | epot = -68.6685247348515 | etot = -49.9334369894006 +253000 ekin = 10.0857195322844 | erot = 8.84890482127693 | epot = -68.868061345352 | etot = -49.9334369917907 +254000 ekin = 10.2944154464787 | erot = 8.9101104579529 | epot = -69.1379628985692 | etot = -49.9334369941377 +255000 ekin = 10.5172797771479 | erot = 8.99090198885701 | epot = -69.4416187622177 | etot = -49.9334369962128 +256000 ekin = 10.7298060333095 | erot = 9.08318965779443 | epot = -69.7464326890098 | etot = -49.9334369979058 +257000 ekin = 10.9117548400263 | erot = 9.1804779576833 | epot = -70.025669796896 | etot = -49.9334369991865 +258000 ekin = 11.0477221380872 | erot = 9.27819694071016 | epot = -70.2593560788573 | etot = -49.93343700006 +259000 ekin = 11.1271588600366 | erot = 9.3738110386782 | epot = -70.4344068992479 | etot = -49.9334370005331 +260000 ekin = 11.1442779893458 | erot = 9.4669885218801 | epot = -70.5447035117415 | etot = -49.9334370005156 +261000 ekin = 11.0980856586657 | erot = 9.56016701500807 | epot = -70.5916896739926 | etot = -49.9334370003188 +262000 ekin = 10.9907927218987 | erot = 9.6547424746047 | epot = -70.5789721960225 | etot = -49.9334369995191 +263000 ekin = 10.829537817859 | erot = 9.75638049585076 | epot = -70.5193553118446 | etot = -49.9334369981348 +264000 ekin = 10.6274954670403 | erot = 9.87566396380612 | epot = -70.4365964270687 | etot = -49.9334369962223 +265000 ekin = 10.4029385010147 | erot = 10.0259787584343 | epot = -70.3623542534473 | etot = -49.9334369939982 +266000 ekin = 10.177674265685 | erot = 10.2209385120995 | epot = -70.332049769659 | etot = -49.9334369918746 +267000 ekin = 9.97447897986438 | erot = 10.4715477508096 | epot = -70.3794637208708 | etot = -49.9334369901968 +268000 ekin = 9.81397218089898 | erot = 10.783566213847 | epot = -70.5309753841286 | etot = -49.9334369893826 +269000 ekin = 9.71175762398395 | erot = 11.1545990385867 | epot = -70.7997936521916 | etot = -49.9334369896209 +270000 ekin = 9.67524675614636 | erot = 11.5728282294546 | epot = -71.1815119767635 | etot = -49.9334369911626 +271000 ekin = 9.70205034561283 | erot = 12.0171639615848 | epot = -71.6526513009489 | etot = -49.9334369937513 +272000 ekin = 9.78119590231133 | erot = 12.4591961343094 | epot = -72.1738290335957 | etot = -49.9334369969749 +273000 ekin = 9.89551530292975 | erot = 12.8671360105974 | epot = -72.6960883138096 | etot = -49.9334370002824 +274000 ekin = 10.0251036095154 | erot = 13.2107359457393 | epot = -73.1692765583682 | etot = -49.9334370031136 +275000 ekin = 10.1509497125671 | erot = 13.4661171078288 | epot = -73.5505038254265 | etot = -49.9334370050306 +276000 ekin = 10.2579077802687 | erot = 13.6195042883016 | epot = -73.8108490743552 | etot = -49.9334370057849 +277000 ekin = 10.3365003461945 | erot = 13.6692293787605 | epot = -73.9391667302955 | etot = -49.9334370053404 +278000 ekin = 10.3834483774443 | erot = 13.6258475790822 | epot = -73.9427329603463 | etot = -49.9334370038198 +279000 ekin = 10.4011507785854 | erot = 13.5106897711507 | epot = -73.8452775512667 | etot = -49.9334370015306 +280000 ekin = 10.3964398124889 | erot = 13.3527125117199 | epot = -73.6825893230131 | etot = -49.9334369988043 +281000 ekin = 10.3779527890289 | erot = 13.1828376404639 | epot = -73.4942274264354 | etot = -49.9334369969425 +282000 ekin = 10.353053740349 | erot = 13.0291459793179 | epot = -73.3156367147798 | etot = -49.933436995113 +283000 ekin = 10.3270589211616 | erot = 12.9150697625823 | epot = -73.1755656779524 | etot = -49.9334369942086 +284000 ekin = 10.3012154521609 | erot = 12.8544062464692 | epot = -73.0890586931095 | etot = -49.9334369944795 +285000 ekin = 10.2715544103098 | erot = 12.8490241982299 | epot = -73.0540156044443 | etot = -49.9334369959046 +286000 ekin = 10.2290782152144 | erot = 12.8892797632598 | epot = -73.0517949765399 | etot = -49.9334369980656 +287000 ekin = 10.1619978630747 | erot = 12.9580079590597 | epot = -73.0534428222849 | etot = -49.9334370001504 +288000 ekin = 10.0601300944718 | erot = 13.0376429488846 | epot = -73.0312100445667 | etot = -49.9334370012103 +289000 ekin = 9.9202215965333 | erot = 13.1179600214046 | epot = -72.9716186185634 | etot = -49.9334370006255 +290000 ekin = 9.74965131749658 | erot = 13.2006151946271 | epot = -72.88370351062 | etot = -49.9334369984963 +291000 ekin = 9.56608911179359 | erot = 13.2978259857956 | epot = -72.7973520932151 | etot = -49.9334369956259 +292000 ekin = 9.39289303103483 | erot = 13.4260428295556 | epot = -72.7523728535721 | etot = -49.9334369929817 +293000 ekin = 9.25289876825675 | erot = 13.5983001411125 | epot = -72.7846359009115 | etot = -49.9334369915422 +294000 ekin = 9.16176985520236 | erot = 13.8176522641868 | epot = -72.9128591109228 | etot = -49.9334369915336 +295000 ekin = 9.12570783653474 | erot = 14.0757418165381 | epot = -73.1348866458706 | etot = -49.9334369927977 +296000 ekin = 9.14197328684946 | erot = 14.3545965147092 | epot = -73.4300067964787 | etot = -49.93343699492 +297000 ekin = 9.20093046429169 | erot = 14.6305016956108 | epot = -73.7648691574402 | etot = -49.9334369975377 +298000 ekin = 9.28824464342762 | erot = 14.876884200274 | epot = -74.0985658445748 | etot = -49.9334370008732 +299000 ekin = 9.38785334981351 | erot = 15.06438864853 | epot = -74.3856790018754 | etot = -49.9334370035319 +300000 ekin = 9.48165911896817 | erot = 15.1708080545938 | epot = -74.5859041795344 | etot = -49.9334370059724 +301000 ekin = 9.55009456870998 | erot = 15.1800632839154 | epot = -74.6635948608319 | etot = -49.9334370082066 +302000 ekin = 9.57201526805398 | erot = 15.0823927221944 | epot = -74.5878450007561 | etot = -49.9334370105077 +303000 ekin = 9.52471361885221 | erot = 14.8708920500091 | epot = -74.3290426817247 | etot = -49.9334370128634 +304000 ekin = 9.3848129445937 | erot = 14.5406211738014 | epot = -73.8588711334674 | etot = -49.9334370150724 +305000 ekin = 9.13228587662142 | erot = 14.0911381302414 | epot = -73.1568610219493 | etot = -49.9334370150865 +306000 ekin = 8.75533716881437 | erot = 13.5286285172573 | epot = -72.2174027016023 | etot = -49.9334370155306 +307000 ekin = 8.24994820430533 | erot = 12.8613386577027 | epot = -71.0447238754311 | etot = -49.933437013423 +308000 ekin = 7.64566207604119 | erot = 12.1187367066719 | epot = -69.6978357833361 | etot = -49.9334370006229 +309000 ekin = 6.2156324931436 | erot = 10.8308134934805 | epot = -66.9798826118175 | etot = -49.9334366251935 +310000 ekin = 6.98208788798062 | erot = 9.38517955465197 | epot = -66.3007041395672 | etot = -49.9334366969346 +311000 ekin = 8.46519197710877 | erot = 8.64607863222307 | epot = -67.0447073767795 | etot = -49.9334367674477 +312000 ekin = 8.66431616582106 | erot = 8.18423138032177 | epot = -66.7819843262754 | etot = -49.9334367801326 +313000 ekin = 8.81657453316169 | erot = 7.84806509572883 | epot = -66.5980764070179 | etot = -49.9334367781274 +314000 ekin = 8.92571410839843 | erot = 7.64505956838057 | epot = -66.5042104526831 | etot = -49.9334367759041 +315000 ekin = 9.01908200767406 | erot = 7.5768080611827 | epot = -66.5293268431115 | etot = -49.9334367742548 +316000 ekin = 9.12426361176407 | erot = 7.636994446041 | epot = -66.6946948314336 | etot = -49.9334367736285 +317000 ekin = 9.26338621518957 | erot = 7.81017000722538 | epot = -67.0069929987641 | etot = -49.9334367763492 +318000 ekin = 9.44365313231158 | erot = 8.06449733144152 | epot = -67.4415872427621 | etot = -49.933436779009 +319000 ekin = 9.65799853893101 | erot = 8.35781040128967 | epot = -67.9492457228302 | etot = -49.9334367826095 +320000 ekin = 9.89196359099104 | erot = 8.64893573871685 | epot = -68.4743361164125 | etot = -49.9334367867046 +321000 ekin = 10.1233187755671 | erot = 8.89745069024987 | epot = -68.9542062564504 | etot = -49.9334367906335 +322000 ekin = 10.3265544624694 | erot = 9.06891954454781 | epot = -69.3289108006577 | etot = -49.9334367936406 +323000 ekin = 10.4783638188737 | erot = 9.14041960358909 | epot = -69.5522202175213 | etot = -49.9334367950585 +324000 ekin = 10.5626654861856 | erot = 9.10522153543596 | epot = -69.601323816133 | etot = -49.9334367945114 +325000 ekin = 10.5736671949011 | erot = 8.97511339417776 | epot = -69.4822173812585 | etot = -49.9334367921796 +326000 ekin = 10.5161587200511 | erot = 8.77895419858394 | epot = -69.2285497068497 | etot = -49.9334367882147 +327000 ekin = 10.4032259690655 | erot = 8.56034165158809 | epot = -68.8970044041409 | etot = -49.9334367834874 +328000 ekin = 10.2524292214703 | erot = 8.37036212265312 | epot = -68.5562281228988 | etot = -49.9334367787753 +329000 ekin = 10.0824546438466 | erot = 8.25940958185304 | epot = -68.2753010004092 | etot = -49.9334367747096 +330000 ekin = 9.90858228192529 | erot = 8.27090994172877 | epot = -68.1129289954878 | etot = -49.9334367718337 +331000 ekin = 9.74053523959285 | erot = 8.43704440644498 | epot = -68.111016416305 | etot = -49.9334367702672 +332000 ekin = 9.5832675956993 | erot = 8.77502618163514 | epot = -68.2917305473884 | etot = -49.933436770054 +333000 ekin = 9.43734454313999 | erot = 9.28570909296637 | epot = -68.6564904072819 | etot = -49.9334367711755 +334000 ekin = 9.30005714166466 | erot = 9.95274790624692 | epot = -69.1862418212745 | etot = -49.9334367733629 +335000 ekin = 9.16539195140551 | erot = 10.7463546200975 | epot = -69.8451833478333 | etot = -49.9334367763303 +336000 ekin = 9.02588570624398 | erot = 11.6261652905678 | epot = -70.5854877765507 | etot = -49.9334367797389 +337000 ekin = 8.87412067608633 | erot = 12.5449700956801 | epot = -71.352527555002 | etot = -49.9334367832356 +338000 ekin = 8.70391892935481 | erot = 13.4530941766686 | epot = -72.0904498925114 | etot = -49.933436786488 +339000 ekin = 8.51126560344778 | erot = 14.3027075314279 | epot = -72.7474099241017 | etot = -49.933436789226 +340000 ekin = 8.29488691398144 | erot = 15.0515581550066 | epot = -73.279881860252 | etot = -49.9334367912639 +341000 ekin = 8.05646205380861 | erot = 15.6657657386799 | epot = -73.6556645849945 | etot = -49.9334367925061 +342000 ekin = 7.80050981598768 | erot = 16.1215554932821 | epot = -73.8555021022001 | etot = -49.9334367929303 +343000 ekin = 7.53404165582677 | erot = 16.4060559812044 | epot = -73.8735344295911 | etot = -49.9334367925598 +344000 ekin = 7.26609676908326 | erot = 16.5174328472112 | epot = -73.716966407732 | etot = -49.9334367914375 +345000 ekin = 7.00725922449378 | erot = 16.4646262362322 | epot = -73.4053222503422 | etot = -49.9334367896163 +346000 ekin = 6.76919816417592 | erot = 16.2668142751609 | epot = -72.9694492265047 | etot = -49.9334367871679 +347000 ekin = 6.56418602316429 | erot = 15.9525180661041 | epot = -72.4501408734789 | etot = -49.9334367842106 +348000 ekin = 6.40447863711508 | erot = 15.5581119659908 | epot = -71.8960273840418 | etot = -49.9334367809359 +349000 ekin = 6.30143449814258 | erot = 15.1255022274318 | epot = -71.3603735031937 | etot = -49.9334367776193 +350000 ekin = 6.26433457359998 | erot = 14.6988992514292 | epot = -70.8966705996324 | etot = -49.9334367746033 +351000 ekin = 6.29901365146538 | erot = 14.3208623426265 | epot = -70.5533127663415 | etot = -49.9334367722497 +352000 ekin = 6.40655985354301 | erot = 14.0280287207505 | epot = -70.3680253451799 | etot = -49.9334367708864 +353000 ekin = 6.58240652259401 | erot = 13.8470668708989 | epot = -70.3629101642376 | etot = -49.9334367707447 +354000 ekin = 6.81609810135423 | erot = 13.7914168213438 | epot = -70.5409516946199 | etot = -49.9334367719218 +355000 ekin = 7.09188628775341 | erot = 13.8593469648778 | epot = -70.8846700269776 | etot = -49.9334367743463 +356000 ekin = 7.39015539571547 | erot = 14.033790526784 | epot = -71.3573827002662 | etot = -49.9334367777667 +357000 ekin = 7.68951512332416 | erot = 14.2842611187699 | epot = -71.9072130238669 | etot = -49.9334367817729 +358000 ekin = 7.96924870687132 | erot = 14.5707976474229 | epot = -72.4734831401511 | etot = -49.9334367858569 +359000 ekin = 8.21171431832055 | erot = 14.8493901180684 | epot = -72.9945412258931 | etot = -49.9334367895041 +360000 ekin = 8.40434316521794 | erot = 15.0779079482545 | epot = -73.4156879057477 | etot = -49.9334367922752 +361000 ekin = 8.54093730786224 | erot = 15.223459117279 | epot = -73.6978332181802 | etot = -49.9334367930389 +362000 ekin = 8.62176162458319 | erot = 15.2683190552292 | epot = -73.8235174732548 | etot = -49.9334367934425 +363000 ekin = 8.65376226171469 | erot = 15.2009231864222 | epot = -73.7881222408683 | etot = -49.9334367927313 +364000 ekin = 8.65006194495836 | erot = 15.0202219537552 | epot = -73.6037206897987 | etot = -49.9334367910852 +365000 ekin = 8.62864344793139 | erot = 14.7344841776847 | epot = -73.2965644144207 | etot = -49.9334367888046 +366000 ekin = 8.6102681648128 | erot = 14.358711776373 | epot = -72.9024167274443 | etot = -49.9334367862585 +367000 ekin = 8.61582393192208 | erot = 13.9116488824808 | epot = -72.4609095982182 | etot = -49.9334367838153 +368000 ekin = 8.66349013751643 | erot = 13.4130591643207 | epot = -72.0099860836059 | etot = -49.9334367817688 +369000 ekin = 8.76619052284205 | erot = 12.8818627722083 | epot = -71.5814900753351 | etot = -49.9334367802848 +370000 ekin = 8.9297841248867 | erot = 12.335453757501 | epot = -71.1986746617711 | etot = -49.9334367793833 +371000 ekin = 9.15232413557797 | erot = 11.7901096915281 | epot = -70.8758706060768 | etot = -49.9334367789707 +372000 ekin = 9.42449522042301 | erot = 11.2619930178438 | epot = -70.619925017159 | etot = -49.9334367788923 +373000 ekin = 9.73107815945971 | erot = 10.7680247395864 | epot = -70.4325396780453 | etot = -49.9334367789992 +374000 ekin = 10.0531002399327 | erot = 10.3260325847661 | epot = -70.31256960388 | etot = -49.9334367791812 +375000 ekin = 10.3702930598053 | erot = 9.95400537168857 | epot = -70.2577352108591 | etot = -49.9334367793653 +376000 ekin = 10.6635382209248 | erot = 9.66873204743242 | epot = -70.2657070478751 | etot = -49.9334367795179 +377000 ekin = 10.9144304196578 | erot = 9.48336618941097 | epot = -70.3312333902978 | etot = -49.933436781229 +378000 ekin = 11.1033255489941 | erot = 9.40465442429995 | epot = -70.4414167547152 | etot = -49.9334367814212 +379000 ekin = 11.2228479612869 | erot = 9.43497166219466 | epot = -70.5912564051334 | etot = -49.9334367816518 +380000 ekin = 11.2715765588452 | erot = 9.57046136396965 | epot = -70.775474704902 | etot = -49.9334367820871 +381000 ekin = 11.2520704290781 | erot = 9.80028776495387 | epot = -70.9857949768612 | etot = -49.9334367828293 +382000 ekin = 11.1693057444479 | erot = 10.1070539322048 | epot = -71.2097964605076 | etot = -49.9334367838549 +383000 ekin = 11.0296540359228 | erot = 10.4684110619645 | epot = -71.4315018829166 | etot = -49.9334367850292 +384000 ekin = 10.8406006584011 | erot = 10.8594456848222 | epot = -71.6334831293848 | etot = -49.9334367861616 +385000 ekin = 10.6110745203043 | erot = 11.2550567348661 | epot = -71.7995680421826 | etot = -49.9334367870122 +386000 ekin = 10.3514833909804 | erot = 11.6320380412179 | epot = -71.9169582201447 | etot = -49.9334367879464 +387000 ekin = 10.0722200977276 | erot = 11.9687897481463 | epot = -71.9744466347428 | etot = -49.933436788869 +388000 ekin = 9.78227942381133 | erot = 12.2453759804225 | epot = -71.961092194011 | etot = -49.9334367897772 +389000 ekin = 9.48904126172454 | erot = 12.4455699112058 | epot = -71.8680479631065 | etot = -49.9334367901762 +390000 ekin = 9.1988011058867 | erot = 12.5588554599197 | epot = -71.69109335618 | etot = -49.9334367903736 +391000 ekin = 8.91824243206977 | erot = 12.5805139316136 | epot = -71.4321931531813 | etot = -49.9334367894979 +392000 ekin = 8.6575772689696 | erot = 12.5171399947339 | epot = -71.1081540510193 | etot = -49.9334367873158 +393000 ekin = 8.43231332351752 | erot = 12.3882397426851 | epot = -70.7539898501723 | etot = -49.9334367839697 +394000 ekin = 8.26247251141758 | erot = 12.2242334615178 | epot = -70.4201427530229 | etot = -49.9334367800876 +395000 ekin = 8.16904684405228 | erot = 12.0605939409215 | epot = -70.1630775616218 | etot = -49.9334367766481 +396000 ekin = 8.16818394388909 | erot = 11.9294338996869 | epot = -70.031054618239 | etot = -49.933436774663 +397000 ekin = 8.26509438251318 | erot = 11.8511087055234 | epot = -70.0496398628365 | etot = -49.9334367747999 +398000 ekin = 8.4501402415728 | erot = 11.8286142934125 | epot = -70.2121913121361 | etot = -49.9334367771509 +399000 ekin = 8.6987524085071 | erot = 11.846535735853 | epot = -70.4787249255838 | etot = -49.9334367812237 +400000 ekin = 8.97515584924223 | erot = 11.8745399217494 | epot = -70.7831325571628 | etot = -49.9334367861712 +401000 ekin = 9.23841273736301 | erot = 11.8739232099274 | epot = -71.0457727383469 | etot = -49.9334367910566 +402000 ekin = 9.44890872719654 | erot = 11.8053354457279 | epot = -71.1876809679463 | etot = -49.9334367950219 +403000 ekin = 9.57405438450813 | erot = 11.6363946720643 | epot = -71.1438858539035 | etot = -49.9334367973311 +404000 ekin = 9.59280070366271 | erot = 11.348515161749 | epot = -70.8747526628665 | etot = -49.9334367974547 +405000 ekin = 9.49859029588226 | erot = 10.9420390046576 | epot = -70.3740660957269 | etot = -49.9334367951871 +406000 ekin = 9.30027519156631 | erot = 10.4381532175857 | epot = -69.6718651999802 | etot = -49.9334367908282 +407000 ekin = 9.02027468745294 | erot = 9.87620869145151 | epot = -68.829920164067 | etot = -49.9334367851625 +408000 ekin = 8.69009310249533 | erot = 9.30670442543022 | epot = -67.9302343071319 | etot = -49.9334367792063 +409000 ekin = 8.34449651482889 | erot = 8.78220945751285 | epot = -67.0601427462141 | etot = -49.9334367738723 +410000 ekin = 8.01620286719442 | erot = 8.34920326966272 | epot = -66.2988429065481 | etot = -49.9334367696909 +411000 ekin = 7.53291151045996 | erot = 8.08116831510292 | epot = -65.5475166514788 | etot = -49.9334368259159 +412000 ekin = 6.47552839017785 | erot = 8.45821289457424 | epot = -64.8671779820466 | etot = -49.9334366972945 +413000 ekin = 6.24399442167419 | erot = 8.99561848801201 | epot = -65.1730495934361 | etot = -49.9334366837499 +414000 ekin = 6.18550934222112 | erot = 9.11685651465889 | epot = -65.2358025415366 | etot = -49.9334366846566 +415000 ekin = 6.1970619114856 | erot = 9.37263397423855 | epot = -65.5031325721667 | etot = -49.9334366864426 +416000 ekin = 6.27056156934871 | erot = 9.74301767920604 | epot = -65.9470159374523 | etot = -49.9334366888976 +417000 ekin = 6.39375612507792 | erot = 10.2017877091225 | epot = -66.5289805260413 | etot = -49.9334366918408 +418000 ekin = 6.55151386108778 | erot = 10.718082412043 | epot = -67.2030329682449 | etot = -49.9334366951141 +419000 ekin = 6.72687533385979 | erot = 11.2579372105315 | epot = -67.918249242961 | etot = -49.9334366985696 +420000 ekin = 6.90190857992248 | erot = 11.7859069157866 | epot = -68.6212521977214 | etot = -49.9334367020123 +421000 ekin = 7.05869608070453 | erot = 12.2671743403912 | epot = -69.2593071262431 | etot = -49.9334367051474 +422000 ekin = 7.18084994342412 | erot = 12.6704427611134 | epot = -69.7847294121138 | etot = -49.9334367075762 +423000 ekin = 7.25563872116252 | erot = 12.9714590209572 | epot = -70.1605344510282 | etot = -49.9334367089085 +424000 ekin = 7.27613764929304 | erot = 13.1562785232249 | epot = -70.3658528814317 | etot = -49.9334367089138 +425000 ekin = 7.24240438622737 | erot = 13.2229033437658 | epot = -70.3987444377231 | etot = -49.93343670773 +426000 ekin = 7.16102366031047 | erot = 13.1802284318522 | epot = -70.274688797831 | etot = -49.9334367056683 +427000 ekin = 7.04323569563786 | erot = 13.0453653110875 | epot = -70.0220377098918 | etot = -49.9334367031664 +428000 ekin = 6.90252931709374 | erot = 12.8399447979979 | epot = -69.6759108156912 | etot = -49.9334367005996 +429000 ekin = 6.75380655237967 | erot = 12.5877583897435 | epot = -69.2750016367889 | etot = -49.9334366946657 +430000 ekin = 6.63643931616211 | erot = 12.3309009158442 | epot = -68.9007769264406 | etot = -49.9334366944343 +431000 ekin = 6.56250777539762 | erot = 12.0862249118176 | epot = -68.5821693817337 | etot = -49.9334366945185 +432000 ekin = 6.5277574398518 | erot = 11.8551418290415 | epot = -68.3163359638447 | etot = -49.9334366949515 +433000 ekin = 6.52644586082078 | erot = 11.6363446464993 | epot = -68.0962272029283 | etot = -49.9334366956083 +434000 ekin = 6.54730069025438 | erot = 11.4229959688113 | epot = -67.9037333576921 | etot = -49.9334366986264 +435000 ekin = 6.57899083359961 | erot = 11.2084874067099 | epot = -67.7209149390926 | etot = -49.9334366987831 +436000 ekin = 6.61931202197556 | erot = 10.9928671140558 | epot = -67.5456158350846 | etot = -49.9334366990532 +437000 ekin = 6.66568526291941 | erot = 10.775445555649 | epot = -67.3745675179758 | etot = -49.9334366994074 +438000 ekin = 6.71519766409353 | erot = 10.5550626355899 | epot = -67.2036969994775 | etot = -49.9334366997941 +439000 ekin = 6.76486690072993 | erot = 10.3306264414445 | epot = -67.0289300423136 | etot = -49.9334367001391 +440000 ekin = 6.81204485682425 | erot = 10.1018252021667 | epot = -66.8473067593426 | etot = -49.9334367003517 +441000 ekin = 6.8549402585791 | erot = 9.86991417524556 | epot = -66.6582911341317 | etot = -49.9334367003071 +442000 ekin = 6.89316565875409 | erot = 9.63860472644123 | epot = -66.4652070851976 | etot = -49.9334367000023 +443000 ekin = 6.92830085529117 | erot = 9.41426089210217 | epot = -66.2759984467657 | etot = -49.9334366993723 +444000 ekin = 6.96427254047519 | erot = 9.20573448271171 | epot = -66.1034437216294 | etot = -49.9334366984425 +445000 ekin = 7.00734929586298 | erot = 9.02391831398023 | epot = -65.9647043071521 | etot = -49.9334366973089 +446000 ekin = 7.06567994298367 | erot = 8.88054940607855 | epot = -65.8796660452047 | etot = -49.9334366961425 +447000 ekin = 7.1482693853796 | erot = 8.78650081534135 | epot = -65.868206895892 | etot = -49.933436695171 +448000 ekin = 7.26342746668263 | erot = 8.74982299478608 | epot = -65.9466871561162 | etot = -49.9334366946475 +449000 ekin = 7.41688893788363 | erot = 8.77375650823683 | epot = -66.1240821409159 | etot = -49.9334366947954 +450000 ekin = 7.60996195055461 | erot = 8.85525305879979 | epot = -66.3986517051257 | etot = -49.9334366957713 +451000 ekin = 7.83859627200689 | erot = 8.98479300395988 | epot = -66.7568259731909 | etot = -49.9334366972242 +452000 ekin = 8.0953465489177 | erot = 9.14858392352467 | epot = -67.1773671722438 | etot = -49.9334366998015 +453000 ekin = 8.36501912235157 | erot = 9.32480175710959 | epot = -67.6232575823023 | etot = -49.9334367028412 +454000 ekin = 8.62787482253606 | erot = 9.48861390841596 | epot = -68.0499254368547 | etot = -49.9334367059027 +455000 ekin = 8.86318683153801 | erot = 9.61656796363323 | epot = -68.4131915036411 | etot = -49.9334367084699 +456000 ekin = 9.05301422109849 | erot = 9.6906953996789 | epot = -68.677146330813 | etot = -49.9334367100356 +457000 ekin = 9.18315881760864 | erot = 9.70061032941657 | epot = -68.8172058578391 | etot = -49.9334367108139 +458000 ekin = 9.2473908388488 | erot = 9.64764046615366 | epot = -68.8284680142724 | etot = -49.9334367092699 +459000 ekin = 9.25548953030117 | erot = 9.54869554441728 | epot = -68.7376217810851 | etot = -49.9334367063667 +460000 ekin = 9.22729166752555 | erot = 9.43094677910707 | epot = -68.5916751492618 | etot = -49.9334367026292 +461000 ekin = 9.18866313207529 | erot = 9.32746380432218 | epot = -68.4495636352403 | etot = -49.9334366988429 +462000 ekin = 9.16559319440608 | erot = 9.27112965794425 | epot = -68.3701595482546 | etot = -49.9334366959043 +463000 ekin = 9.17773873091335 | erot = 9.28803491834508 | epot = -68.3992103437155 | etot = -49.9334366944571 +464000 ekin = 9.2334219753185 | erot = 9.39218062503575 | epot = -68.5590392952285 | etot = -49.9334366948742 +465000 ekin = 9.32780582036065 | erot = 9.58246294342806 | epot = -68.8437054607551 | etot = -49.9334366969664 +466000 ekin = 9.44464021675435 | erot = 9.84368987463132 | epot = -69.2217667915085 | etot = -49.9334367001228 +467000 ekin = 9.56120377684457 | erot = 10.1507714878392 | epot = -69.6454119681725 | etot = -49.9334367034887 +468000 ekin = 9.65468489576676 | erot = 10.4750886621804 | epot = -70.0632102642043 | etot = -49.9334367062572 +469000 ekin = 9.70785696604834 | erot = 10.7910978191503 | epot = -70.4323914930665 | etot = -49.9334367078679 +470000 ekin = 9.71262212180167 | erot = 11.0813447197958 | epot = -70.7274035497418 | etot = -49.9334367081443 +471000 ekin = 9.67073883343496 | erot = 11.3387370682914 | epot = -70.9429126090358 | etot = -49.9334367073094 +472000 ekin = 9.59191180300086 | erot = 11.5659397722493 | epot = -71.091288280938 | etot = -49.9334367056878 +473000 ekin = 9.49111612470798 | erot = 11.7727565997472 | epot = -71.1973094282183 | etot = -49.9334367037631 +474000 ekin = 9.38501610880983 | erot = 11.9729251611027 | epot = -71.291377971837 | etot = -49.9334367019244 +475000 ekin = 9.2888723293099 | erot = 12.181090667979 | epot = -71.4033996977682 | etot = -49.9334367004792 +476000 ekin = 9.21413109738119 | erot = 12.4104297276944 | epot = -71.5579975245924 | etot = -49.9334366995168 +477000 ekin = 9.16769186030955 | erot = 12.6713688993763 | epot = -71.7724974587973 | etot = -49.9334366991115 +478000 ekin = 9.15149095806687 | erot = 12.9706692103864 | epot = -72.0555968677338 | etot = -49.9334366992806 +479000 ekin = 9.16265639589747 | erot = 13.3106560519201 | epot = -72.4067491478423 | etot = -49.9334367000247 +480000 ekin = 9.19406563261028 | erot = 13.6885767380482 | epot = -72.8160790719721 | etot = -49.9334367013136 +481000 ekin = 9.2351814536897 | erot = 14.0963491431014 | epot = -73.2649672998307 | etot = -49.9334367030397 +482000 ekin = 9.27324003577829 | erot = 14.5212080502509 | epot = -73.7278847910061 | etot = -49.9334367049769 +483000 ekin = 9.29487863766067 | erot = 14.9475327813956 | epot = -74.1758481259226 | etot = -49.9334367068663 +484000 ekin = 9.28813070974468 | erot = 15.3594466797463 | epot = -74.5810140977087 | etot = -49.9334367082177 +485000 ekin = 9.24449800631886 | erot = 15.7449638956355 | epot = -74.922898610798 | etot = -49.9334367088436 +486000 ekin = 9.16033951363167 | erot = 16.0979673630931 | epot = -75.1917435854299 | etot = -49.9334367087052 +487000 ekin = 9.03726433394301 | erot = 16.4183746409746 | epot = -75.3890756829008 | etot = -49.9334367079832 +488000 ekin = 8.88140769757311 | erot = 16.7103217583947 | epot = -75.5251661629628 | etot = -49.933436706995 +489000 ekin = 8.7019310328288 | erot = 16.9791336192718 | epot = -75.614501358161 | etot = -49.9334367060604 +490000 ekin = 8.50932564387278 | erot = 17.2283334637251 | epot = -75.6710958130029 | etot = -49.933436705405 +491000 ekin = 8.3140279783916 | erot = 17.4577039709126 | epot = -75.7051686544105 | etot = -49.9334367051063 +492000 ekin = 8.12558483923703 | erot = 17.6628124157463 | epot = -75.721833960107 | etot = -49.9334367051237 +493000 ekin = 7.95231204431639 | erot = 17.8358133610015 | epot = -75.7215621106728 | etot = -49.9334367053549 +494000 ekin = 7.80119073598954 | erot = 17.9669524473278 | epot = -75.7015798890239 | etot = -49.9334367057066 +495000 ekin = 7.67769081998003 | erot = 18.0460778615326 | epot = -75.6572053876598 | etot = -49.9334367061471 +496000 ekin = 7.58531059409856 | erot = 18.0636363740809 | epot = -75.5823836748914 | etot = -49.9334367067119 +497000 ekin = 7.52485262514337 | erot = 18.0110549918106 | epot = -75.469344324409 | etot = -49.933436707455 +498000 ekin = 7.49373543820694 | erot = 17.8809293893934 | epot = -75.308101535769 | etot = -49.9334367081687 +499000 ekin = 7.48617782568836 | erot = 17.6689103471237 | epot = -75.0885248818445 | etot = -49.9334367090325 +500000 ekin = 7.49347216210361 | erot = 17.3741777344968 | epot = -74.8010866062347 | etot = -49.9334367096343 +501000 ekin = 7.50537969957539 | erot = 17.0010883509615 | epot = -74.4399047602053 | etot = -49.9334367096683 +502000 ekin = 7.51248513612193 | erot = 16.5621897687607 | epot = -74.0081116138094 | etot = -49.9334367089268 +503000 ekin = 7.50819446611848 | erot = 16.0791838293679 | epot = -73.5208150028627 | etot = -49.9334367073763 +504000 ekin = 7.49011586233679 | erot = 15.5818683068884 | epot = -73.0054208743933 | etot = -49.9334367051681 +505000 ekin = 7.46056991976306 | erot = 15.1049042921301 | epot = -72.4989109145597 | etot = -49.9334367026665 +506000 ekin = 7.426166883467 | erot = 14.6834712564166 | epot = -72.0430748400303 | etot = -49.9334367001468 +507000 ekin = 7.39661274013544 | erot = 14.3486660365891 | epot = -71.6787154748017 | etot = -49.9334366980772 +508000 ekin = 7.38281606554088 | erot = 14.122381305526 | epot = -71.4386340679655 | etot = -49.9334366968986 +509000 ekin = 7.39402992167344 | erot = 14.0119926345969 | epot = -71.3394592535313 | etot = -49.9334366972609 +510000 ekin = 7.4348791744664 | erot = 14.00645497061 | epot = -71.3747708439857 | etot = -49.9334366989093 +511000 ekin = 7.50576717999883 | erot = 14.0784238742641 | epot = -71.5176277562898 | etot = -49.9334367020268 +512000 ekin = 7.60119561215965 | erot = 14.1838211434744 | epot = -71.7184534619007 | etot = -49.9334367062666 +513000 ekin = 7.71044568681027 | erot = 14.2667319445938 | epot = -71.9106143423502 | etot = -49.9334367109461 +514000 ekin = 7.81978747766632 | erot = 14.2680211759095 | epot = -72.0212453686759 | etot = -49.9334367151001 +515000 ekin = 7.91595150928813 | erot = 14.136730975867 | epot = -71.9861192028066 | etot = -49.9334367176515 +516000 ekin = 7.99023839626997 | erot = 13.8421209123312 | epot = -71.765796026329 | etot = -49.9334367177278 +517000 ekin = 8.04205550960352 | erot = 13.3828818541575 | epot = -71.3583740787928 | etot = -49.9334367150318 +518000 ekin = 8.08036426889702 | erot = 12.7898538339902 | epot = -70.8036548129272 | etot = -49.93343671004 +519000 ekin = 8.12206393604817 | erot = 12.1205081667034 | epot = -70.1760088066211 | etot = -49.9334367038696 +520000 ekin = 8.18764894630583 | erot = 11.4468759977119 | epot = -69.5679616418748 | etot = -49.9334366978571 +521000 ekin = 8.29566353773327 | erot = 10.8412363962021 | epot = -69.0703366270684 | etot = -49.933436693133 +522000 ekin = 8.45774428961541 | erot = 10.3639645179526 | epot = -68.7551454979472 | etot = -49.9334366903792 +523000 ekin = 8.6754707032932 | erot = 10.0559571765564 | epot = -68.6648645696558 | etot = -49.9334366898061 +524000 ekin = 8.93944864495669 | erot = 9.93579310878289 | epot = -68.8086784449968 | etot = -49.9334366912572 +525000 ekin = 9.23044472106861 | erot = 10.0004752135613 | epot = -69.1643566289846 | etot = -49.9334366943547 +526000 ekin = 9.52203491653689 | erot = 10.2283307207382 | epot = -69.6838023358922 | etot = -49.9334366986171 +527000 ekin = 9.78409599190119 | erot = 10.5829813010738 | epot = -70.3005139965033 | etot = -49.9334367035283 +528000 ekin = 9.98654469592338 | erot = 11.0178490698024 | epot = -70.937830474285 | etot = -49.9334367085592 +529000 ekin = 10.1029539601439 | erot = 11.4811633033496 | epot = -71.5175539766437 | etot = -49.9334367131502 +530000 ekin = 10.1138818470412 | erot = 11.9216268521526 | epot = -71.9689454159113 | etot = -49.9334367167174 +531000 ekin = 10.009768376633 | erot = 12.2946121702543 | epot = -72.2378172656133 | etot = -49.933436718726 +532000 ekin = 9.79306563777554 | erot = 12.5680717027124 | epot = -72.2945740593142 | etot = -49.9334367188263 +533000 ekin = 9.47905160959907 | erot = 12.7267270062226 | epot = -72.1392153328171 | etot = -49.9334367169954 +534000 ekin = 9.09480598113199 | erot = 12.7731458504705 | epot = -71.8013885451888 | etot = -49.9334367135863 +535000 ekin = 8.67621596356743 | erot = 12.725246773648 | epot = -71.3348994464545 | etot = -49.9334367092391 +536000 ekin = 8.26347380199202 | erot = 12.6111100069009 | epot = -70.808020513579 | etot = -49.9334367046861 +537000 ekin = 7.8959905961062 | erot = 12.4628737027919 | epot = -70.2923009994712 | etot = -49.933436700573 +538000 ekin = 7.60773288315974 | erot = 12.3114435936331 | epot = -69.8526131741348 | etot = -49.933436697342 +539000 ekin = 7.42371159250873 | erot = 12.1829376490021 | epot = -69.5400859367383 | etot = -49.9334366952274 +540000 ekin = 7.35791077724687 | erot = 12.0968490256268 | epot = -69.3881964971777 | etot = -49.933436694304 +541000 ekin = 7.41256804382714 | erot = 12.0653576080474 | epot = -69.4113623464303 | etot = -49.9334366945558 +542000 ekin = 7.57853605040992 | erot = 12.0931906687774 | epot = -69.6051634151016 | etot = -49.9334366959142 +543000 ekin = 7.83646941911308 | erot = 12.1777647790372 | epot = -69.9476708963917 | etot = -49.9334366982414 +544000 ekin = 8.15871763039278 | erot = 12.3097728230818 | epot = -70.4019271547725 | etot = -49.9334367012979 +545000 ekin = 8.51194808021862 | erot = 12.4746658403755 | epot = -70.9200506252934 | etot = -49.9334367046993 +546000 ekin = 8.8605554298828 | erot = 12.6554193667532 | epot = -71.4494115045595 | etot = -49.9334367079235 +547000 ekin = 9.17075161999858 | erot = 12.8364725166206 | epot = -71.9406608470137 | etot = -49.9334367103946 +548000 ekin = 9.41490179012599 | erot = 13.0079503310952 | epot = -72.3562888328661 | etot = -49.9334367116449 +549000 ekin = 9.57534656746483 | erot = 13.1686979374105 | epot = -72.6774812163388 | etot = -49.9334367114634 +550000 ekin = 9.64686209048007 | erot = 13.3267810142535 | epot = -72.9070798147103 | etot = -49.9334367099767 +551000 ekin = 9.63715286761366 | erot = 13.4970109715298 | epot = -73.0676005467461 | etot = -49.9334367076027 +552000 ekin = 9.56521103056892 | erot = 13.6962041250842 | epot = -73.1948518605964 | etot = -49.9334367049433 +553000 ekin = 9.45778037494705 | erot = 13.9376030903696 | epot = -73.328820167963 | etot = -49.9334367026464 +554000 ekin = 9.34444856540419 | erot = 14.2259329985704 | epot = -73.5038182652631 | etot = -49.9334367012885 +555000 ekin = 9.25213586068647 | erot = 14.554187341061 | epot = -73.739759903013 | etot = -49.9334367012655 +556000 ekin = 9.19999740124744 | erot = 14.9027731790121 | epot = -74.0362072829663 | etot = -49.9334367027067 +557000 ekin = 9.19858106847623 | erot = 15.2418626002227 | epot = -74.3738803739402 | etot = -49.9334367052413 +558000 ekin = 9.24425546373156 | erot = 15.533160676273 | epot = -74.7108528491238 | etot = -49.9334367091192 +559000 ekin = 9.31861665860527 | erot = 15.7359099530683 | epot = -74.9879633247355 | etot = -49.9334367130619 +560000 ekin = 9.39695059709786 | erot = 15.8150009569878 | epot = -75.1453882704714 | etot = -49.9334367163857 +561000 ekin = 9.45314011700227 | erot = 15.7467098708858 | epot = -75.1332867063792 | etot = -49.9334367184911 +562000 ekin = 9.46443250758529 | erot = 15.5232568984784 | epot = -74.9211261250191 | etot = -49.9334367189554 +563000 ekin = 9.41516469943674 | erot = 15.1567249816826 | epot = -74.5053263982394 | etot = -49.9334367171201 +564000 ekin = 9.2988962721603 | erot = 14.679911962652 | epot = -73.912244948898 | etot = -49.9334367140856 +565000 ekin = 9.11880310151717 | erot = 14.1400031739803 | epot = -73.1922429852183 | etot = -49.9334367097209 +566000 ekin = 8.88664822048603 | erot = 13.5965040768085 | epot = -72.4165890018559 | etot = -49.9334367045614 +567000 ekin = 8.62095363305963 | erot = 13.1147978259198 | epot = -71.669188158177 | etot = -49.9334366991976 +568000 ekin = 8.34502941995043 | erot = 12.7577046249881 | epot = -71.0361707402981 | etot = -49.9334366953595 +569000 ekin = 8.08308251282 | erot = 12.5716587303351 | epot = -70.5881779352045 | etot = -49.9334366920495 +570000 ekin = 7.85931792269072 | erot = 12.5845592067786 | epot = -70.3773138203158 | etot = -49.9334366908465 +571000 ekin = 7.69515957546865 | erot = 12.7948834197769 | epot = -70.4234796877068 | etot = -49.9334366924613 +572000 ekin = 7.60396111741565 | erot = 13.1643540858181 | epot = -70.7017519004431 | etot = -49.9334366972093 +573000 ekin = 7.58730164850477 | erot = 13.6192730323247 | epot = -71.1400113849128 | etot = -49.9334367040834 +574000 ekin = 7.63520361153434 | erot = 14.0643105452094 | epot = -71.6329508680247 | etot = -49.933436711281 +575000 ekin = 7.73080156106132 | erot = 14.404463219706 | epot = -72.0687014975707 | etot = -49.9334367168034 +576000 ekin = 7.85689248431528 | erot = 14.5664691504383 | epot = -72.3567983545794 | etot = -49.9334367198259 +577000 ekin = 8.00091593729851 | erot = 14.5094673832397 | epot = -72.4438200405807 | etot = -49.9334367200425 +578000 ekin = 8.15665258261498 | erot = 14.2276209559758 | epot = -72.3177102566093 | etot = -49.9334367180185 +579000 ekin = 8.3230672805737 | erot = 13.7443245549161 | epot = -72.0008285501224 | etot = -49.9334367146326 +580000 ekin = 8.50340996044298 | erot = 13.1029754975957 | epot = -71.5398221682012 | etot = -49.9334367101625 +581000 ekin = 8.70208311700319 | erot = 12.3569061227087 | epot = -70.9924259462229 | etot = -49.933436706511 +582000 ekin = 8.91777039447199 | erot = 11.5600287828267 | epot = -70.4112358805434 | etot = -49.9334367032448 +583000 ekin = 9.14731913957018 | erot = 10.7633073833908 | epot = -69.8440632235177 | etot = -49.9334367005567 +584000 ekin = 9.38577210814637 | erot = 10.0114551308019 | epot = -69.3306639375173 | etot = -49.9334366985691 +585000 ekin = 9.62647735599204 | erot = 9.34056459161516 | epot = -68.9004786449768 | etot = -49.9334366973696 +586000 ekin = 9.86132138676436 | erot = 8.77626879101596 | epot = -68.5710268748042 | etot = -49.9334366970239 +587000 ekin = 10.0810752649587 | erot = 8.33235621298659 | epot = -68.3468681754879 | etot = -49.9334366975425 +588000 ekin = 10.2759188426479 | erot = 8.01010405478541 | epot = -68.2194595962795 | etot = -49.9334366988462 +589000 ekin = 10.43624228336 | erot = 7.79886753304834 | epot = -68.168546517119 | etot = -49.9334367007106 +590000 ekin = 10.5537937400067 | erot = 7.67891225367106 | epot = -68.1661426964501 | etot = -49.9334367027724 +591000 ekin = 10.6230840083969 | erot = 7.62453842355608 | epot = -68.1810591364585 | etot = -49.9334367045055 +592000 ekin = 10.6427223551157 | erot = 7.61008622174455 | epot = -68.1862452824154 | etot = -49.9334367055552 +593000 ekin = 10.6162293457351 | erot = 7.61530634627727 | epot = -68.1649723976566 | etot = -49.9334367056442 +594000 ekin = 10.5518689631683 | erot = 7.62911861510402 | epot = -68.1144242830922 | etot = -49.93343670482 +595000 ekin = 10.4613549146823 | erot = 7.650415752318 | epot = -68.0452073703874 | etot = -49.933436703387 +596000 ekin = 10.3577397595494 | erot = 7.68597457794617 | epot = -67.9771510392671 | etot = -49.9334367017716 +597000 ekin = 10.2530110984654 | erot = 7.74702054973694 | epot = -67.9334683485737 | etot = -49.9334367003713 +598000 ekin = 10.1558396073476 | erot = 7.84502642243173 | epot = -67.9343027292742 | etot = -49.9334366994949 +599000 ekin = 10.0716456764075 | erot = 7.98815266721895 | epot = -67.9932350426329 | etot = -49.9334366990064 +600000 ekin = 10.0026338981048 | erot = 8.18253713499505 | epot = -68.1186077321048 | etot = -49.9334366990049 +601000 ekin = 9.9465416303757 | erot = 8.4316149653268 | epot = -68.3115932944627 | etot = -49.9334366987602 +602000 ekin = 9.90213772018176 | erot = 8.73434308375233 | epot = -68.569917503502 | etot = -49.9334366995679 +603000 ekin = 9.86461425681278 | erot = 9.08804689167329 | epot = -68.8860978487964 | etot = -49.9334367003103 +604000 ekin = 9.82582394717072 | erot = 9.49104521651916 | epot = -69.2503058646016 | etot = -49.9334367009117 +605000 ekin = 9.77966552475125 | erot = 9.9415333824285 | epot = -69.6546356086235 | etot = -49.9334367014437 +606000 ekin = 9.72222592517299 | erot = 10.436343641288 | epot = -70.0920062686126 | etot = -49.9334367021516 +607000 ekin = 9.65083110473504 | erot = 10.9682113934829 | epot = -70.5524792017389 | etot = -49.933436703521 +608000 ekin = 9.56210695279333 | erot = 11.5218646669735 | epot = -71.0174083255685 | etot = -49.9334367058017 +609000 ekin = 9.44922522117037 | erot = 12.0704423054806 | epot = -71.4531042366018 | etot = -49.9334367099509 +610000 ekin = 9.30054046556791 | erot = 12.5719096406634 | epot = -71.8058868203983 | etot = -49.9334367141669 +611000 ekin = 9.09998277424836 | erot = 12.9832358346057 | epot = -72.0166553266324 | etot = -49.9334367177783 +612000 ekin = 8.83381798259864 | erot = 13.2691152694793 | epot = -72.0363699714124 | etot = -49.9334367193345 +613000 ekin = 8.49783282731314 | erot = 13.414589684441 | epot = -71.8458592296283 | etot = -49.9334367178742 +614000 ekin = 8.10282385727302 | erot = 13.4329804231671 | epot = -71.4692409939147 | etot = -49.9334367134746 +615000 ekin = 7.67548430528516 | erot = 13.3639670456124 | epot = -70.9728880581183 | etot = -49.9334367072208 +616000 ekin = 7.25407898481442 | erot = 13.262840089535 | epot = -70.4503557749773 | etot = -49.9334367006279 +617000 ekin = 6.88089060447721 | erot = 13.1866181608887 | epot = -70.0009454603655 | etot = -49.9334366949995 +618000 ekin = 6.59435266196333 | erot = 13.1829361442925 | epot = -69.7107254973559 | etot = -49.9334366911 +619000 ekin = 6.42302569827092 | erot = 13.2842954579373 | epot = -69.6407578453999 | etot = -49.9334366891917 +620000 ekin = 6.38233280983342 | erot = 13.5068914944185 | epot = -69.8226609933339 | etot = -49.9334366890821 +621000 ekin = 6.47407410483647 | erot = 13.8532244874395 | epot = -70.2607352827156 | etot = -49.9334366904396 +622000 ekin = 6.68823289727533 | erot = 14.3148945806224 | epot = -70.9365641707564 | etot = -49.9334366928586 +623000 ekin = 7.00613993426487 | erot = 14.8751185926057 | epot = -71.8146952230231 | etot = -49.9334366961525 +624000 ekin = 7.40369975383096 | erot = 15.5093236026734 | epot = -72.8464600565627 | etot = -49.9334367000584 +625000 ekin = 7.85341892223183 | erot = 16.1852180464119 | epot = -73.9720736735381 | etot = -49.9334367048943 +626000 ekin = 8.3247191464959 | erot = 16.8599319289476 | epot = -75.1180877863636 | etot = -49.9334367109201 +627000 ekin = 8.78345982127621 | erot = 17.4776172005326 | epot = -76.1945137397578 | etot = -49.933436717949 +628000 ekin = 9.19295493480404 | erot = 17.9720241171089 | epot = -77.098415776807 | etot = -49.9334367248941 +629000 ekin = 9.51863748532577 | erot = 18.277577695659 | epot = -77.7296519108455 | etot = -49.9334367298608 +630000 ekin = 9.73601789211593 | erot = 18.3475811088937 | epot = -78.0170357280482 | etot = -49.9334367270385 +631000 ekin = 9.84717031281614 | erot = 18.1774007977026 | epot = -77.9580078353464 | etot = -49.9334367248276 +632000 ekin = 9.86514165733081 | erot = 17.7977961670695 | epot = -77.5963745439655 | etot = -49.9334367195651 +633000 ekin = 9.80741211217903 | erot = 17.2626321533498 | epot = -77.0034809786532 | etot = -49.9334367131244 +634000 ekin = 9.69704834103309 | erot = 16.6375206673787 | epot = -76.2680057157435 | etot = -49.9334367073317 +635000 ekin = 9.55480062391363 | erot = 15.9824182747172 | epot = -75.4706556018311 | etot = -49.9334367032003 +636000 ekin = 9.39443376917515 | erot = 15.3418801349166 | epot = -74.6697506049049 | etot = -49.9334367008132 +637000 ekin = 9.22207208580399 | erot = 14.7441119803263 | epot = -73.8996207657959 | etot = -49.9334366996656 +638000 ekin = 9.03836092904166 | erot = 14.2055872728542 | epot = -73.1773849009799 | etot = -49.9334366990841 +639000 ekin = 8.8417163270326 | erot = 13.7372137345686 | epot = -72.5123667601041 | etot = -49.9334366985029 +640000 ekin = 8.63137043882056 | erot = 13.349384650894 | epot = -71.9141917872882 | etot = -49.9334366975736 +641000 ekin = 8.40954916880241 | erot = 13.0548513789787 | epot = -71.3978372439612 | etot = -49.9334366961801 +642000 ekin = 8.18255898209297 | erot = 12.8693803232604 | epot = -70.9853759997537 | etot = -49.9334366944003 +643000 ekin = 7.96078880308601 | erot = 12.8106076124347 | epot = -70.704833107984 | etot = -49.9334366924633 +644000 ekin = 7.75858397891552 | erot = 12.8950460234403 | epot = -70.5870666930887 | etot = -49.933436690733 +645000 ekin = 7.59153605354468 | erot = 13.1346881329385 | epot = -70.6596608761689 | etot = -49.9334366896857 +646000 ekin = 7.47142193123396 | erot = 13.5357483886143 | epot = -70.9406070094471 | etot = -49.9334366895989 +647000 ekin = 7.40688255491842 | erot = 14.0938074621893 | epot = -71.4341267079668 | etot = -49.9334366908591 +648000 ekin = 7.3947726178549 | erot = 14.7853448582563 | epot = -72.1135541745222 | etot = -49.9334366984109 +649000 ekin = 7.4121514857368 | erot = 15.5579695688721 | epot = -72.9035577587517 | etot = -49.9334367041428 +650000 ekin = 7.43748369392265 | erot = 16.3522656883523 | epot = -73.7231860927432 | etot = -49.9334367104683 +651000 ekin = 7.44712966937429 | erot = 17.1032791639312 | epot = -74.483845549307 | etot = -49.9334367160015 +652000 ekin = 7.42218365699006 | erot = 17.7519733432185 | epot = -75.1075937196553 | etot = -49.9334367194467 +653000 ekin = 7.35498154078593 | erot = 18.2566315884541 | epot = -75.5450498494635 | etot = -49.9334367202235 +654000 ekin = 7.25177127174499 | erot = 18.5983433686537 | epot = -75.7835513591201 | etot = -49.9334367187214 +655000 ekin = 7.13014467423054 | erot = 18.7785589482614 | epot = -75.8421403384621 | etot = -49.9334367159702 +656000 ekin = 7.01280585613053 | erot = 18.8114986913181 | epot = -75.7577412604568 | etot = -49.9334367130081 +657000 ekin = 6.92098821820217 | erot = 18.7164621309277 | epot = -75.5708870595781 | etot = -49.9334367104482 +658000 ekin = 6.87020252995195 | erot = 18.5133762497965 | epot = -75.3170154881844 | etot = -49.9334367084359 +659000 ekin = 6.86904868072255 | erot = 18.2216228321915 | epot = -75.024108219778 | etot = -49.9334367068639 +660000 ekin = 6.92024406128872 | erot = 17.8601865758754 | epot = -74.7138673427793 | etot = -49.9334367056152 +661000 ekin = 7.02250789860384 | erot = 17.4471787300407 | epot = -74.403123333353 | etot = -49.9334367047085 +662000 ekin = 7.17216566235826 | erot = 16.997819455819 | epot = -74.1034218225085 | etot = -49.9334367043312 +663000 ekin = 7.36379572139497 | erot = 16.5210347160605 | epot = -73.8182671422448 | etot = -49.9334367047893 +664000 ekin = 7.58974310930137 | erot = 16.0157458208117 | epot = -73.5389256364462 | etot = -49.9334367063331 +665000 ekin = 7.83889852381459 | erot = 15.4688426538688 | epot = -73.2411778865903 | etot = -49.9334367089069 +666000 ekin = 8.0956981591569 | erot = 14.857404004623 | epot = -72.8865388757095 | etot = -49.9334367119296 +667000 ekin = 8.34047460991738 | erot = 14.1568873290818 | epot = -72.430798653333 | etot = -49.9334367143339 +668000 ekin = 8.55167804703958 | erot = 13.35392315052 | epot = -71.8390379125689 | etot = -49.9334367150093 +669000 ekin = 8.70925293287165 | erot = 12.4582854454463 | epot = -71.1009750917497 | etot = -49.9334367134317 +670000 ekin = 8.79758177059105 | erot = 11.507208047482 | epot = -70.2382265280529 | etot = -49.9334367099799 +671000 ekin = 8.80682970149581 | erot = 10.5590297337004 | epot = -69.2992961408452 | etot = -49.933436705649 +672000 ekin = 8.73288275169812 | erot = 9.67972128078157 | epot = -68.3460407339062 | etot = -49.9334367014265 +673000 ekin = 8.57696192208772 | erot = 8.92953158888941 | epot = -67.4399302088216 | etot = -49.9334366978444 +674000 ekin = 8.3456407146255 | erot = 8.35517289124257 | epot = -66.6342503008242 | etot = -49.9334366949561 +675000 ekin = 8.05103177964263 | erot = 7.98833216297783 | epot = -65.9728006352139 | etot = -49.9334366925934 +676000 ekin = 7.71040082008774 | erot = 7.84792602077044 | epot = -65.4917635314901 | etot = -49.933436690632 +677000 ekin = 7.34474807573115 | erot = 7.94294820983828 | epot = -65.2211329746846 | etot = -49.9334366891152 +678000 ekin = 6.97652326979307 | erot = 8.27395942576396 | epot = -65.1839193837997 | etot = -49.9334366882426 +679000 ekin = 6.62703502446414 | erot = 8.8326449184761 | epot = -65.3931166312654 | etot = -49.9334366883252 +680000 ekin = 6.31408234073432 | erot = 9.59961963397869 | epot = -65.847138664448 | etot = -49.933436689735 +681000 ekin = 6.05007024087303 | erot = 10.540924973532 | epot = -66.5244319072614 | etot = -49.9334366928563 +682000 ekin = 5.84069686108073 | erot = 11.6040232365966 | epot = -67.3781567956329 | etot = -49.9334366979556 +683000 ekin = 5.68441215091699 | erot = 12.7150399581897 | epot = -68.3328888140272 | etot = -49.9334367049205 +684000 ekin = 5.57317083684405 | erot = 13.7803400925259 | epot = -69.2869476423183 | etot = -49.9334367129484 +685000 ekin = 5.49512330338869 | erot = 14.6959075813889 | epot = -70.1244676052265 | etot = -49.9334367204489 +686000 ekin = 5.43923671974787 | erot = 15.3654260750172 | epot = -70.738099520247 | etot = -49.9334367254819 +687000 ekin = 5.40037584531758 | erot = 15.7221888729605 | epot = -71.0560014449615 | etot = -49.9334367266834 +688000 ekin = 5.38224990758678 | erot = 15.7449830268383 | epot = -71.0606696584497 | etot = -49.9334367240246 +689000 ekin = 5.39639776098925 | erot = 15.4596385607517 | epot = -70.7894730404996 | etot = -49.9334367187586 +690000 ekin = 5.45787871142683 | erot = 14.9262956798774 | epot = -70.3176111039093 | etot = -49.9334367126051 +691000 ekin = 5.58031564626177 | erot = 14.2204427976204 | epot = -69.7341951507951 | etot = -49.9334367069129 +692000 ekin = 5.77268021073002 | erot = 13.4168709009498 | epot = -69.1229878131825 | etot = -49.9334367015026 +693000 ekin = 6.03848572884837 | erot = 12.5833910058039 | epot = -68.5553134331519 | etot = -49.9334366984996 +694000 ekin = 6.37471136517893 | erot = 11.7714633112457 | epot = -68.0796113729362 | etot = -49.9334366965116 +695000 ekin = 6.77415007784378 | erot = 11.0181330990357 | epot = -67.7257198722643 | etot = -49.9334366953848 +696000 ekin = 7.22672456195984 | erot = 10.3500991256959 | epot = -67.5102603826877 | etot = -49.933436695032 +697000 ekin = 7.71965128594451 | erot = 9.78480932554604 | epot = -67.4378973069032 | etot = -49.9334366954126 +698000 ekin = 8.23736470664202 | erot = 9.33123654406466 | epot = -67.5020379471977 | etot = -49.9334366964911 +699000 ekin = 8.76153382967204 | erot = 8.99061023092158 | epot = -67.6855807587833 | etot = -49.9334366981897 +700000 ekin = 9.27152159730681 | erot = 8.75737705400505 | epot = -67.9623353516544 | etot = -49.9334367003426 +701000 ekin = 9.74214098365044 | erot = 8.61946007697759 | epot = -68.295037764125 | etot = -49.9334367034969 +702000 ekin = 10.1452112686422 | erot = 8.55928312126094 | epot = -68.6379310960345 | etot = -49.9334367061313 +703000 ekin = 10.4587930030187 | erot = 8.55974434423407 | epot = -68.9519740552635 | etot = -49.9334367080107 +704000 ekin = 10.6678411441443 | erot = 8.60820420735217 | epot = -69.2094820602022 | etot = -49.9334367087057 +705000 ekin = 10.7665498375203 | erot = 8.70023426618484 | epot = -69.4002208117645 | etot = -49.9334367080594 +706000 ekin = 10.7588048077098 | erot = 8.84126944079394 | epot = -69.5335109547929 | etot = -49.9334367062891 +707000 ekin = 10.656448369005 | erot = 9.04518277454851 | epot = -69.6350678474683 | etot = -49.9334367039148 +708000 ekin = 10.4759748101243 | erot = 9.33018435435574 | epot = -69.7395958660221 | etot = -49.933436701542 +709000 ekin = 10.2349383724224 | erot = 9.71377701826114 | epot = -69.8821520902998 | etot = -49.9334366996162 +710000 ekin = 9.94939019044299 | erot = 10.2088106033416 | epot = -70.0916374920833 | etot = -49.9334366982987 +711000 ekin = 9.63303801877551 | erot = 10.8217465783871 | epot = -70.3882212946687 | etot = -49.9334366975061 +712000 ekin = 9.29790597030378 | erot = 11.5527669205594 | epot = -70.7841095879538 | etot = -49.9334366970907 +713000 ekin = 8.95557547302581 | erot = 12.396350487225 | epot = -71.2853626572583 | etot = -49.9334366970075 +714000 ekin = 8.61797359535847 | erot = 13.3409900927992 | epot = -71.8924003855459 | etot = -49.9334366973882 +715000 ekin = 8.29712952352225 | erot = 14.3676387565191 | epot = -72.598204978531 | etot = -49.9334366984896 +716000 ekin = 8.00398725897341 | erot = 15.4475133378671 | epot = -73.3849372973991 | etot = -49.9334367005586 +717000 ekin = 7.74683519039089 | erot = 16.540452685342 | epot = -74.2207245793767 | etot = -49.9334367036438 +718000 ekin = 7.52982507895108 | erot = 17.5950557077009 | epot = -75.0583174945533 | etot = -49.9334367079013 +719000 ekin = 7.35243516417203 | erot = 18.5497013193585 | epot = -75.8355731961808 | etot = -49.9334367126502 +720000 ekin = 7.21118318115014 | erot = 19.3392479277128 | epot = -76.4838678260512 | etot = -49.9334367171883 +721000 ekin = 7.10169759019296 | erot = 19.9036057066974 | epot = -76.9387400177134 | etot = -49.9334367208231 +722000 ekin = 7.02044686316244 | erot = 20.1972584111975 | epot = -77.151141996746 | etot = -49.933436722386 +723000 ekin = 6.96887965462612 | erot = 20.1990914032774 | epot = -77.1014077792934 | etot = -49.9334367213898 +724000 ekin = 6.95516719900633 | erot = 19.9185959406872 | epot = -76.8071998576283 | etot = -49.9334367179348 +725000 ekin = 6.99328744827875 | erot = 19.3950419522114 | epot = -76.3217661132555 | etot = -49.9334367127653 +726000 ekin = 7.0998457243209 | erot = 18.6900231618682 | epot = -75.723305593142 | etot = -49.9334367069529 +727000 ekin = 7.28975977543076 | erot = 17.8763690650735 | epot = -75.099565542019 | etot = -49.9334367015148 +728000 ekin = 7.57226569415553 | erot = 17.0272912652274 | epot = -74.5329936565488 | etot = -49.9334366971659 +729000 ekin = 7.94819326092055 | erot = 16.2083660376543 | epot = -74.0899959928354 | etot = -49.9334366942605 +730000 ekin = 8.40885783971974 | erot = 15.4730324367712 | epot = -73.8153269693387 | etot = -49.9334366928478 +731000 ekin = 8.93653983554197 | erot = 14.8609748015031 | epot = -73.730951329818 | etot = -49.9334366927729 +732000 ekin = 9.50625303474118 | erot = 14.3982952548988 | epot = -73.83798498343 | etot = -49.9334366937901 +733000 ekin = 10.0882454135359 | erot = 14.0984617274916 | epot = -74.1201438366822 | etot = -49.9334366956548 +734000 ekin = 10.650584604927 | erot = 13.9633900359381 | epot = -74.5474113390306 | etot = -49.9334366981656 +735000 ekin = 11.1614098846027 | erot = 13.984540795035 | epot = -75.0793873807643 | etot = -49.9334367011267 +736000 ekin = 11.5908641045064 | erot = 14.1443786489916 | epot = -75.668679457787 | etot = -49.933436704289 +737000 ekin = 11.9130267999457 | erot = 14.4186949533298 | epot = -76.2651584605726 | etot = -49.9334367072972 +738000 ekin = 12.1081074328814 | erot = 14.7799937728996 | epot = -76.8215379155122 | etot = -49.9334367097312 +739000 ekin = 12.1647528301869 | erot = 15.2014921459762 | epot = -77.2996816873864 | etot = -49.9334367112233 +740000 ekin = 12.0818547627498 | erot = 15.6606440164826 | epot = -77.6759354908383 | etot = -49.9334367116059 +741000 ekin = 11.8690601673902 | erot = 16.1409035861541 | epot = -77.9434004645535 | etot = -49.9334367110093 +742000 ekin = 11.5454682620885 | erot = 16.6309355138724 | epot = -78.1098404858044 | etot = -49.9334367098434 +743000 ekin = 11.1366225378549 | erot = 17.1214741632573 | epot = -78.1915334097811 | etot = -49.933436708669 +744000 ekin = 10.6705301542887 | erot = 17.6010237792036 | epot = -78.2049906414934 | etot = -49.9334367080012 +745000 ekin = 10.1737520698012 | erot = 18.0520929498985 | epot = -78.1592817278441 | etot = -49.9334367081444 +746000 ekin = 9.66850131293643 | erot = 18.449485732024 | epot = -78.051423754061 | etot = -49.9334367091005 +747000 ekin = 9.17126973094193 | erot = 18.7614465752673 | epot = -77.8661530167956 | etot = -49.9334367105864 +748000 ekin = 8.69297393779132 | erot = 18.9537281304379 | epot = -77.5801387803998 | etot = -49.9334367121705 +749000 ekin = 8.2401685894299 | erot = 18.9943262074662 | epot = -77.1679315102766 | etot = -49.9334367133805 +750000 ekin = 7.81665899721376 | erot = 18.8585564741543 | epot = -76.6086521852683 | etot = -49.9334367139002 +751000 ekin = 7.42490357424127 | erot = 18.5327488586229 | epot = -75.8910891464749 | etot = -49.9334367136107 +752000 ekin = 7.0668899205975 | erot = 18.0154570967688 | epot = -75.0157837299276 | etot = -49.9334367125613 +753000 ekin = 6.74450512428241 | erot = 17.3167499793819 | epot = -73.9946918145492 | etot = -49.9334367108849 +754000 ekin = 6.45964482990575 | erot = 16.4564830608885 | epot = -72.8495645995073 | etot = -49.9334367087131 +755000 ekin = 6.21433593464322 | erot = 15.4623891983789 | epot = -71.6101618391666 | etot = -49.9334367061446 +756000 ekin = 6.01102239393746 | erot = 14.3683296042486 | epot = -70.3127887014469 | etot = -49.9334367032609 +757000 ekin = 5.85298993006189 | erot = 13.2131589079683 | epot = -68.9995855380067 | etot = -49.9334366999765 +758000 ekin = 5.74477587277021 | erot = 12.0391225470957 | epot = -67.7173351165055 | etot = -49.9334366966396 +759000 ekin = 5.6919206485601 | erot = 10.8875839736568 | epot = -66.5129413158661 | etot = -49.9334366936492 +760000 ekin = 5.70117453951192 | erot = 9.79576401873154 | epot = -65.4303752491845 | etot = -49.933436690941 +761000 ekin = 5.78056045501877 | erot = 8.79564789209313 | epot = -64.5096450357696 | etot = -49.9334366886577 +762000 ekin = 5.93878225205486 | erot = 7.91237636476892 | epot = -63.7845953037258 | etot = -49.933436686902 +763000 ekin = 6.184361727704 | erot = 7.1634643452067 | epot = -63.2812627586552 | etot = -49.9334366857445 +764000 ekin = 6.52454675158088 | erot = 6.558765602944 | epot = -63.0167490397578 | etot = -49.9334366852329 +765000 ekin = 6.96404799952946 | erot = 6.10094289765019 | epot = -62.9984275825846 | etot = -49.9334366854049 +766000 ekin = 7.50369090323985 | erot = 5.78618752615102 | epot = -63.2233151156869 | etot = -49.933436686296 +767000 ekin = 8.13911242240163 | erot = 5.60500996902239 | epot = -63.677559079358 | etot = -49.933436687934 +768000 ekin = 8.85968786579912 | erot = 5.54304366995803 | epot = -64.3361682260661 | etot = -49.9334366903089 +769000 ekin = 9.64793234051338 | erot = 5.58192554390406 | epot = -65.1632945777656 | etot = -49.9334366933482 +770000 ekin = 10.4796582496206 | erot = 5.70040197417724 | epot = -66.1134969206841 | etot = -49.9334366968863 +771000 ekin = 11.3236336971393 | erot = 5.87607544107201 | epot = -67.1331458395446 | etot = -49.9334367013334 +772000 ekin = 12.1386957384452 | erot = 6.08706480595257 | epot = -68.1591972497757 | etot = -49.933436705378 +773000 ekin = 12.8870213668035 | erot = 6.3115151369007 | epot = -69.131973212649 | etot = -49.9334367089447 +774000 ekin = 13.5351523878293 | erot = 6.53122680628966 | epot = -69.9998159057768 | etot = -49.9334367116578 +775000 ekin = 14.0571973921013 | erot = 6.73342010745862 | epot = -70.7240542128422 | etot = -49.9334367132823 +776000 ekin = 14.4375527090477 | erot = 6.91134875337371 | epot = -71.2823381762118 | etot = -49.9334367137904 +777000 ekin = 14.6717866848938 | erot = 7.06376577932791 | epot = -71.6689891775945 | etot = -49.9334367133728 +778000 ekin = 14.7653808591766 | erot = 7.19344155381815 | epot = -71.8922591253731 | etot = -49.9334367123783 +779000 ekin = 14.7306938551211 | erot = 7.30529771892011 | epot = -71.9694282852216 | etot = -49.9334367111803 +780000 ekin = 14.5832545303532 | erot = 7.40496111451423 | epot = -71.9216523548738 | etot = -49.9334367100064 +781000 ekin = 14.3388697348004 | erot = 7.49845716253915 | epot = -71.7707636061857 | etot = -49.9334367088461 +782000 ekin = 14.0126322371063 | erot = 7.5932158675189 | epot = -71.5392848121174 | etot = -49.9334367074922 +783000 ekin = 13.6198123291935 | erot = 7.69972925716781 | epot = -71.2529782920828 | etot = -49.9334367057216 +784000 ekin = 13.1775031486146 | erot = 7.83255954697248 | epot = -70.9434993990781 | etot = -49.9334367034911 +785000 ekin = 12.7055342141572 | erot = 8.00936494242475 | epot = -70.6483358576599 | etot = -49.9334367010779 +786000 ekin = 12.2248371391502 | erot = 8.24851507752028 | epot = -70.406788915635 | etot = -49.9334366989645 +787000 ekin = 11.755534291358 | erot = 8.56369046302 | epot = -70.2526614520703 | etot = -49.9334366976922 +788000 ekin = 11.3126236422326 | erot = 8.96026774252352 | epot = -70.2063280823597 | etot = -49.9334366976035 +789000 ekin = 10.9031119971908 | erot = 9.43314525721006 | epot = -70.2696939531076 | etot = -49.9334366987068 +790000 ekin = 10.5250635297227 | erot = 9.96753484561177 | epot = -70.426035076003 | etot = -49.9334367006685 +791000 ekin = 10.169133164058 | erot = 10.5422631474155 | epot = -70.6448330144385 | etot = -49.9334367029649 +792000 ekin = 9.8220583923131 | erot = 11.134119039239 | epot = -70.8896141366244 | etot = -49.9334367050724 +793000 ekin = 9.47084478060325 | erot = 11.7217151485211 | epot = -71.12599663574 | etot = -49.9334367066157 +794000 ekin = 9.10632235967327 | erot = 12.2880425702251 | epot = -71.3278016373417 | etot = -49.9334367074434 +795000 ekin = 8.72525787163131 | erot = 12.8212831281949 | epot = -71.4799777072782 | etot = -49.9334367074519 +796000 ekin = 8.33088740355773 | erot = 13.3158307220539 | epot = -71.5801548323503 | etot = -49.9334367067387 +797000 ekin = 7.93221366074849 | erot = 13.77250193296 | epot = -71.6381522991362 | etot = -49.9334367054277 +798000 ekin = 7.54257513542632 | erot = 14.1976537464586 | epot = -71.6736655855944 | etot = -49.9334367037095 +799000 ekin = 7.1778119415626 | erot = 14.6018729764978 | epot = -71.7131216199232 | etot = -49.9334367018628 +800000 ekin = 6.85418083671326 | erot = 14.9975945326855 | epot = -71.7852120695717 | etot = -49.933436700173 +801000 ekin = 6.5859278756148 | erot = 15.3953862375432 | epot = -71.9147508125563 | etot = -49.9334366993983 +802000 ekin = 6.38182484896285 | erot = 15.7994624724845 | epot = -72.1147240206018 | etot = -49.9334366991545 +803000 ekin = 6.24578962495445 | erot = 16.2061575172355 | epot = -72.3853838428301 | etot = -49.9334367006401 +804000 ekin = 6.17330996107723 | erot = 16.5988082574921 | epot = -72.7055549223796 | etot = -49.9334367038102 +805000 ekin = 6.15098228407021 | erot = 16.9456603305968 | epot = -73.030079322638 | etot = -49.933436707971 +806000 ekin = 6.15947173678508 | erot = 17.2044656438724 | epot = -73.2973740932005 | etot = -49.933436712543 +807000 ekin = 6.17750077533474 | erot = 17.328774957995 | epot = -73.4397124498699 | etot = -49.9334367165402 +808000 ekin = 6.18647751304708 | erot = 17.2774290380561 | epot = -73.3973432700816 | etot = -49.9334367189784 +809000 ekin = 6.17461069457154 | erot = 17.0246492196236 | epot = -73.1326966333926 | etot = -49.9334367191974 +810000 ekin = 6.13919982891883 | erot = 16.5673936174243 | epot = -72.6400301634387 | etot = -49.9334367170956 +811000 ekin = 6.08590405435883 | erot = 15.9262499110281 | epot = -71.9455906786333 | etot = -49.9334367132464 +812000 ekin = 6.02727840092083 | erot = 15.1427857224991 | epot = -71.1035008315788 | etot = -49.9334367081589 +813000 ekin = 5.97994559151117 | erot = 14.2732350595732 | epot = -70.1866173539912 | etot = -49.9334367029068 +814000 ekin = 5.9601940708668 | erot = 13.3776408792751 | epot = -69.2712716483263 | etot = -49.9334366981844 +815000 ekin = 5.98147951154202 | erot = 12.5120766104657 | epot = -68.4269928163856 | etot = -49.9334366943779 +816000 ekin = 6.05315781462583 | erot = 11.723826296871 | epot = -67.7104208031119 | etot = -49.9334366916151 +817000 ekin = 6.18015071653459 | erot = 11.0493436796451 | epot = -67.1629310860532 | etot = -49.9334366898736 +818000 ekin = 6.36343209333698 | erot = 10.5142840565584 | epot = -66.8111528388801 | etot = -49.9334366889847 +819000 ekin = 6.60007567204471 | erot = 10.133823284977 | epot = -66.6673356462673 | etot = -49.9334366892456 +820000 ekin = 6.88150211740216 | erot = 9.91159836418705 | epot = -66.7265371719911 | etot = -49.9334366904018 +821000 ekin = 7.19506666875818 | erot = 9.84129146082237 | epot = -66.9697948219979 | etot = -49.9334366924173 +822000 ekin = 7.52435980169328 | erot = 9.90716288824969 | epot = -67.3649593851487 | etot = -49.9334366952057 +823000 ekin = 7.84992228265532 | erot = 10.08516009644 | epot = -67.8685190769763 | etot = -49.933436697881 +824000 ekin = 8.15279302379501 | erot = 10.3470779177686 | epot = -68.4333076429303 | etot = -49.9334367013667 +825000 ekin = 8.413116660073 | erot = 10.6607446580977 | epot = -69.0072980228678 | etot = -49.9334367046971 +826000 ekin = 8.61249186799867 | erot = 10.9940344467054 | epot = -69.5399630220663 | etot = -49.9334367073623 +827000 ekin = 8.73743000137138 | erot = 11.3203117197338 | epot = -69.9911784300121 | etot = -49.9334367089069 +828000 ekin = 8.78189553863721 | erot = 11.6226054158541 | epot = -70.3379376635552 | etot = -49.9334367090639 +829000 ekin = 8.74900835539536 | erot = 11.8958537704359 | epot = -70.5782988336739 | etot = -49.9334367078426 +830000 ekin = 8.65139592834784 | erot = 12.1464179472968 | epot = -70.7312505811857 | etot = -49.933436705541 +831000 ekin = 8.50494277670857 | erot = 12.3857635079014 | epot = -70.8241429887888 | etot = -49.9334367041789 +832000 ekin = 8.32916055639414 | erot = 12.6288888014105 | epot = -70.891486059017 | etot = -49.9334367012124 +833000 ekin = 8.15183535332413 | erot = 12.893407900769 | epot = -70.9786799529628 | etot = -49.9334366988696 +834000 ekin = 7.99907278376721 | erot = 13.1899071856378 | epot = -71.1224166669729 | etot = -49.9334366975679 +835000 ekin = 7.89187835206051 | erot = 13.518886988671 | epot = -71.3442020382249 | etot = -49.9334366974933 +836000 ekin = 7.843885372326 | erot = 13.8699943192521 | epot = -71.6473163901779 | etot = -49.9334366985998 +837000 ekin = 7.86044932605824 | erot = 14.2233719534942 | epot = -72.0172579801885 | etot = -49.933436700636 +838000 ekin = 7.93910809389695 | erot = 14.5528008610036 | epot = -72.4253456580786 | etot = -49.9334367031781 +839000 ekin = 8.07122306545806 | erot = 14.8302605050907 | epot = -72.8349202762384 | etot = -49.9334367056896 +840000 ekin = 8.24446554245613 | erot = 15.0313446269342 | epot = -73.2092468770139 | etot = -49.9334367076236 +841000 ekin = 8.44565195540588 | erot = 15.1405292661537 | epot = -73.519617930121 | etot = -49.9334367085615 +842000 ekin = 8.66328937917652 | erot = 15.1548179229557 | epot = -73.7515440104965 | etot = -49.9334367083643 +843000 ekin = 8.88920706298556 | erot = 15.0843018301085 | epot = -73.9069456003348 | etot = -49.9334367072407 +844000 ekin = 9.11892160117401 | erot = 14.9490168367877 | epot = -74.0013751436466 | etot = -49.9334367056848 +845000 ekin = 9.35084016251588 | erot = 14.7729101071697 | epot = -74.0571869739696 | etot = -49.933436704284 +846000 ekin = 9.58480624628363 | erot = 14.5769727650674 | epot = -74.0952157148617 | etot = -49.9334367035107 +847000 ekin = 9.8206237614369 | erot = 14.3739562461313 | epot = -74.1280167111316 | etot = -49.9334367035633 +848000 ekin = 10.0570459044803 | erot = 14.1664338893114 | epot = -74.1569164981109 | etot = -49.9334367043192 +849000 ekin = 10.2914310228556 | erot = 13.9486330727968 | epot = -74.173500801075 | etot = -49.9334367054227 +850000 ekin = 10.5200017144501 | erot = 13.7110119884877 | epot = -74.1644504093867 | etot = -49.9334367064489 +851000 ekin = 10.7384803463952 | erot = 13.4455029514379 | epot = -74.1174200049113 | etot = -49.9334367070782 +852000 ekin = 10.9428323035626 | erot = 13.1491363434633 | epot = -74.0254053542589 | etot = -49.933436707233 +853000 ekin = 11.1299150795726 | erot = 12.8245768787165 | epot = -73.8879286653589 | etot = -49.9334367070697 +854000 ekin = 11.2979634934996 | erot = 12.4776173939312 | epot = -73.7090175942955 | etot = -49.9334367068647 +855000 ekin = 11.446963766486 | erot = 12.1131194458193 | epot = -73.4935199191607 | etot = -49.9334367068554 +856000 ekin = 11.5790087135869 | erot = 11.7315500672944 | epot = -73.2439954879912 | etot = -49.9334367071099 +857000 ekin = 11.6987080004869 | erot = 11.3281299265531 | epot = -72.9602746332953 | etot = -49.9334367062553 +858000 ekin = 11.8142530289385 | erot = 10.9010311211914 | epot = -72.6487208568911 | etot = -49.9334367067612 +859000 ekin = 11.9332104305785 | erot = 10.4445616965651 | epot = -72.3112088339654 | etot = -49.9334367068218 +860000 ekin = 12.0636090870968 | erot = 9.95521311091518 | epot = -71.9522589041542 | etot = -49.9334367061422 +861000 ekin = 12.2139179049763 | erot = 9.44036583172 | epot = -71.5877204413513 | etot = -49.933436704655 +862000 ekin = 12.391130281263 | erot = 8.9208765703492 | epot = -71.2454435542372 | etot = -49.933436702625 +863000 ekin = 12.598273363369 | erot = 8.42930400292008 | epot = -70.9610140669502 | etot = -49.9334367006611 +864000 ekin = 12.8318528049167 | erot = 8.00321132292829 | epot = -70.7685008274049 | etot = -49.9334366995598 +865000 ekin = 13.0802810160704 | erot = 7.67501011472909 | epot = -70.6887278307169 | etot = -49.9334366999175 +866000 ekin = 13.3258003937865 | erot = 7.46434239413089 | epot = -70.7235794880246 | etot = -49.9334367001073 +867000 ekin = 13.548377705783 | erot = 7.37573702207222 | epot = -70.8575514307207 | etot = -49.9334367028655 +868000 ekin = 13.7260761155972 | erot = 7.39264351064997 | epot = -71.0521563312952 | etot = -49.9334367050481 +869000 ekin = 13.8458058821776 | erot = 7.49414572990457 | epot = -71.273388318019 | etot = -49.9334367059369 +870000 ekin = 13.9046600884751 | erot = 7.66358743008096 | epot = -71.5016842267386 | etot = -49.9334367081826 +871000 ekin = 13.8960585003033 | erot = 7.88733345656331 | epot = -71.7168286646253 | etot = -49.9334367077587 +872000 ekin = 13.8246751720193 | erot = 8.15489545473567 | epot = -71.9130073339425 | etot = -49.9334367071876 +873000 ekin = 13.70113616587 | erot = 8.45583645754306 | epot = -72.0904093301495 | etot = -49.9334367067364 +874000 ekin = 13.5424081255089 | erot = 8.77750687619779 | epot = -72.2533517069094 | etot = -49.9334367052027 +875000 ekin = 13.364190489811 | erot = 9.10395551733118 | epot = -72.4015827123183 | etot = -49.933436705176 +876000 ekin = 13.1761666319066 | erot = 9.41896925806077 | epot = -72.5285725947969 | etot = -49.9334367048295 +877000 ekin = 12.9897331534367 | erot = 9.70973691408539 | epot = -72.6329067716059 | etot = -49.9334367040838 +878000 ekin = 12.8170836818953 | erot = 9.96795108601403 | epot = -72.7184714714438 | etot = -49.9334367035344 +879000 ekin = 12.6680681077531 | erot = 10.1869039997319 | epot = -72.7884088107404 | etot = -49.9334367032554 +880000 ekin = 12.5485677830274 | erot = 10.3601722386594 | epot = -72.8421767252551 | etot = -49.9334367035683 +881000 ekin = 12.4586640762231 | erot = 10.4797974742248 | epot = -72.8718982550598 | etot = -49.933436704612 +882000 ekin = 12.3916540725039 | erot = 10.5354740122097 | epot = -72.8605647909174 | etot = -49.9334367062038 +883000 ekin = 12.3349006013609 | erot = 10.5163792200971 | epot = -72.7847165294059 | etot = -49.9334367079479 +884000 ekin = 12.2717096495915 | erot = 10.4148307307057 | epot = -72.6199770892637 | etot = -49.9334367089665 +885000 ekin = 12.1859999116201 | erot = 10.2325314578994 | epot = -72.3519680787271 | etot = -49.9334367092076 +886000 ekin = 12.0660600096115 | erot = 9.98113360769406 | epot = -71.980630324473 | etot = -49.9334367071675 +887000 ekin = 11.9066640242377 | erot = 9.6901712661992 | epot = -71.5302719955779 | etot = -49.9334367051409 +888000 ekin = 11.7031668866559 | erot = 9.40001854992544 | epot = -71.0366221380879 | etot = -49.9334367015065 +889000 ekin = 11.4630530596602 | erot = 9.15343792230301 | epot = -70.5499276801541 | etot = -49.9334366981909 +890000 ekin = 11.1987209292475 | erot = 8.98605396726837 | epot = -70.1182115922942 | etot = -49.9334366957783 +891000 ekin = 10.9233111473723 | erot = 8.92029234139208 | epot = -69.7770401832348 | etot = -49.9334366944704 +892000 ekin = 10.6492398279326 | erot = 8.9636967632536 | epot = -69.5463732853673 | etot = -49.9334366941811 +893000 ekin = 10.3877929473946 | erot = 9.11033168293226 | epot = -69.4315613249835 | etot = -49.9334366946567 +894000 ekin = 10.1494275349717 | erot = 9.34401274065503 | epot = -69.4268769711849 | etot = -49.9334366955582 +895000 ekin = 9.94444446382653 | erot = 9.64226259668959 | epot = -69.5201437570929 | etot = -49.9334366965768 +896000 ekin = 9.78365577870636 | erot = 9.98061881069167 | epot = -69.6977112867597 | etot = -49.9334366973616 +897000 ekin = 9.67858194017933 | erot = 10.3366132204216 | epot = -69.9486318584305 | etot = -49.9334366978296 +898000 ekin = 9.6407556754075 | erot = 10.6919016544823 | epot = -70.2660940279635 | etot = -49.9334366980736 +899000 ekin = 9.68004571013824 | erot = 11.0326643700505 | epot = -70.6461467785237 | etot = -49.933436698335 +900000 ekin = 9.8024271898829 | erot = 11.3484734122085 | epot = -71.0843373009746 | etot = -49.9334366988832 +901000 ekin = 10.007986784063 | erot = 11.6305317086353 | epot = -71.5719551925862 | etot = -49.933436699888 +902000 ekin = 10.2899129379698 | erot = 11.8702049217355 | epot = -72.0935545610795 | etot = -49.9334367013742 +903000 ekin = 10.6348280319913 | erot = 12.0586224303205 | epot = -72.6268871654605 | etot = -49.9334367031487 +904000 ekin = 11.0243272478932 | erot = 12.1875535945646 | epot = -73.1453175474375 | etot = -49.9334367049797 +905000 ekin = 11.4372262793892 | erot = 12.2506292974529 | epot = -73.6212922834563 | etot = -49.9334367066141 +906000 ekin = 11.8518934289044 | erot = 12.2446242605752 | epot = -74.0299543973563 | etot = -49.9334367078767 +907000 ekin = 12.2481266389513 | erot = 12.1701657665229 | epot = -74.3517291141781 | etot = -49.9334367087038 +908000 ekin = 12.6082582209791 | erot = 12.0316322967078 | epot = -74.5733272268279 | etot = -49.933436709141 +909000 ekin = 12.9174455820492 | erot = 11.8363878400004 | epot = -74.6872701313401 | etot = -49.9334367092905 +910000 ekin = 13.1633580106047 | erot = 11.5937735119854 | epot = -74.6905682318431 | etot = -49.9334367092529 +911000 ekin = 13.3356415622142 | erot = 11.3143470993626 | epot = -74.5834253706471 | etot = -49.9334367090702 +912000 ekin = 13.4255965683533 | erot = 11.0097178909071 | epot = -74.3687511679624 | etot = -49.9334367087019 +913000 ekin = 13.4301864973424 | erot = 10.6932440964711 | epot = -74.0568672999605 | etot = -49.9334367061471 +914000 ekin = 13.3769940126618 | erot = 10.381150040337 | epot = -73.6915807589639 | etot = -49.9334367059651 +915000 ekin = 13.2641557141759 | erot = 10.0882130478249 | epot = -73.2858054674931 | etot = -49.9334367054924 +916000 ekin = 13.083731249746 | erot = 9.83018237256223 | epot = -72.8473503271071 | etot = -49.9334367047989 +917000 ekin = 12.8312481509851 | erot = 9.62294454968242 | epot = -72.3876294047193 | etot = -49.9334367040518 +918000 ekin = 12.5057291533616 | erot = 9.48024983838272 | epot = -71.9194156951615 | etot = -49.9334367034172 +919000 ekin = 12.1093169179554 | erot = 9.41163285917544 | epot = -71.454386480755 | etot = -49.9334367036241 +920000 ekin = 11.6422865005983 | erot = 9.4228704721618 | epot = -70.9985936755887 | etot = -49.9334367028286 +921000 ekin = 11.1169457294429 | erot = 9.514662295109 | epot = -70.5650447264617 | etot = -49.9334367019098 +922000 ekin = 10.5550472139444 | erot = 9.68352501372713 | epot = -70.1720089283649 | etot = -49.9334367006934 +923000 ekin = 9.9844185002954 | erot = 9.92400943517147 | epot = -69.841864634638 | etot = -49.9334366991712 +924000 ekin = 9.43763475523603 | erot = 10.2296922496116 | epot = -69.6007637024335 | etot = -49.933436697586 +925000 ekin = 8.94863290040244 | erot = 10.5929212895396 | epot = -69.4749908862795 | etot = -49.9334366963374 +926000 ekin = 8.54812299742005 | erot = 11.0037296099244 | epot = -69.4852893031122 | etot = -49.9334366957678 +927000 ekin = 8.25958093088927 | erot = 11.4489178473815 | epot = -69.641935474274 | etot = -49.9334366960032 +928000 ekin = 8.11336972325164 | erot = 11.9118540030811 | epot = -69.9586604228524 | etot = -49.9334366965196 +929000 ekin = 8.06162796660943 | erot = 12.3783092989675 | epot = -70.3733740128366 | etot = -49.9334367472596 +930000 ekin = 8.11332481183543 | erot = 12.8482520257223 | epot = -70.895013541658 | etot = -49.9334367041002 +931000 ekin = 8.66218356996854 | erot = 13.2899790803943 | epot = -71.8855994294646 | etot = -49.9334367791019 +932000 ekin = 9.18948394929502 | erot = 13.6579503933937 | epot = -72.7808710530944 | etot = -49.9334367104058 +933000 ekin = 9.79417016819129 | erot = 13.9483173135533 | epot = -73.6759241999521 | etot = -49.9334367182075 +934000 ekin = 10.4207852551743 | erot = 14.1310962186981 | epot = -74.4853181967703 | etot = -49.9334367228978 +935000 ekin = 10.9969920694641 | erot = 14.1631931276504 | epot = -75.093621923519 | etot = -49.9334367264045 +936000 ekin = 11.4754171702331 | erot = 14.0243625871049 | epot = -75.4332164854376 | etot = -49.9334367280997 +937000 ekin = 11.8281157943456 | erot = 13.7138200009248 | epot = -75.4753725230786 | etot = -49.9334367278082 +938000 ekin = 12.0415685892963 | erot = 13.2461818683037 | epot = -75.2211871836312 | etot = -49.9334367260311 +939000 ekin = 12.1145829475088 | erot = 12.6496470029733 | epot = -74.6976666731298 | etot = -49.9334367226477 +940000 ekin = 12.0589112708443 | erot = 11.9625634903661 | epot = -73.9549114795609 | etot = -49.9334367183504 +941000 ekin = 11.8960551689468 | erot = 11.2288423346464 | epot = -73.0583342172008 | etot = -49.9334367136076 +942000 ekin = 11.6544532360424 | erot = 10.4934965270017 | epot = -72.0813864718405 | etot = -49.9334367087965 +943000 ekin = 11.3669373501322 | erot = 9.79913167085404 | epot = -71.0995057251855 | etot = -49.9334367041992 +944000 ekin = 11.0683221478185 | erot = 9.18351181827745 | epot = -70.1852706661439 | etot = -49.933436700048 +945000 ekin = 10.7929590514068 | erot = 8.67788366901733 | epot = -69.4042794169999 | etot = -49.9334366965758 +946000 ekin = 10.5720940702729 | erot = 8.30555132209777 | epot = -68.8110820864227 | etot = -49.9334366940521 +947000 ekin = 10.4310260783002 | erot = 8.08030170258283 | epot = -68.4447644736504 | etot = -49.9334366927674 +948000 ekin = 10.3863587495399 | erot = 8.00467877120116 | epot = -68.3244742136991 | etot = -49.933436692958 +949000 ekin = 10.4439698322496 | erot = 8.06864252758099 | epot = -68.4460490545133 | etot = -49.9334366946827 +950000 ekin = 10.598452795292 | erot = 8.24950150873035 | epot = -68.7813910017548 | etot = -49.9334366977324 +951000 ekin = 10.8345056212614 | erot = 8.5138596436384 | epot = -69.2818019665296 | etot = -49.9334367016298 +952000 ekin = 11.1300987905274 | erot = 8.8216613045093 | epot = -69.8851968007775 | etot = -49.9334367057407 +953000 ekin = 11.4620681607316 | erot = 9.13289977438979 | epot = -70.5284046438654 | etot = -49.933436708744 +954000 ekin = 11.8086055714806 | erot = 9.4135197269894 | epot = -71.1555620100664 | etot = -49.9334367115964 +955000 ekin = 12.1486594941153 | erot = 9.63629965817728 | epot = -71.7183958656255 | etot = -49.9334367133329 +956000 ekin = 12.4666814283435 | erot = 9.78498285355642 | epot = -72.1851009958388 | etot = -49.9334367139389 +957000 ekin = 12.752812250665 | erot = 9.85475378778989 | epot = -72.5410027520365 | etot = -49.9334367135817 +958000 ekin = 13.0020596902843 | erot = 9.8508529027434 | epot = -72.7863493055655 | etot = -49.9334367125379 +959000 ekin = 13.2129949609978 | erot = 9.78594808492665 | epot = -72.9323797570477 | etot = -49.9334367111232 +960000 ekin = 13.386355352903 | erot = 9.67694964920652 | epot = -72.9967417117402 | etot = -49.9334367096307 +961000 ekin = 13.5237851668172 | erot = 9.54187021018372 | epot = -72.9990920853052 | etot = -49.9334367083043 +962000 ekin = 13.6268083007112 | erot = 9.39714419112168 | epot = -72.9573891991588 | etot = -49.9334367073259 +963000 ekin = 13.6960515852032 | erot = 9.25563590622512 | epot = -72.8851241982366 | etot = -49.9334367068083 +964000 ekin = 13.7307368676617 | erot = 9.12544546212204 | epot = -72.7896190365701 | etot = -49.9334367067864 +965000 ekin = 13.7285055349355 | erot = 9.00957498535981 | epot = -72.6715172275034 | etot = -49.9334367072082 +966000 ekin = 13.6856873973586 | erot = 8.90650288407777 | epot = -72.5256269893647 | etot = -49.9334367079283 +967000 ekin = 13.5981291274025 | erot = 8.81166698277597 | epot = -72.3432328188808 | etot = -49.9334367087023 +968000 ekin = 13.4626202702827 | erot = 8.71972454046795 | epot = -72.1157815199747 | etot = -49.933436709224 +969000 ekin = 13.2787926259635 | erot = 8.6272346515121 | epot = -71.8394639866604 | etot = -49.9334367091848 +970000 ekin = 13.0511641583548 | erot = 8.5351728251111 | epot = -71.5197736918128 | etot = -49.9334367083469 +971000 ekin = 12.790835500682 | erot = 8.45057810222288 | epot = -71.1748503095307 | etot = -49.9334367066258 +972000 ekin = 12.5173507601806 | erot = 8.38683939062077 | epot = -70.8376268546144 | etot = -49.933436703813 +973000 ekin = 12.2569030872258 | erot = 8.36165046190401 | epot = -70.5519902501752 | etot = -49.9334367010454 +974000 ekin = 12.0353982668027 | erot = 8.39463180026175 | epot = -70.3634667673624 | etot = -49.933436700298 +975000 ekin = 11.8648555977054 | erot = 8.50590727188915 | epot = -70.3041995676637 | etot = -49.9334366980691 +976000 ekin = 11.7661195446294 | erot = 8.70975852592755 | epot = -70.4093147672376 | etot = -49.9334366966806 +977000 ekin = 11.7571606517114 | erot = 9.01267063325535 | epot = -70.7032679815678 | etot = -49.933436696601 +978000 ekin = 11.845389677532 | erot = 9.41117900038229 | epot = -71.1900053760384 | etot = -49.9334366981241 +979000 ekin = 12.0246267634795 | erot = 9.89054975636928 | epot = -71.8486132217867 | etot = -49.9334367019379 +980000 ekin = 12.2724364415925 | erot = 10.4232069351304 | epot = -72.6290800834547 | etot = -49.9334367067319 +981000 ekin = 12.5527115600464 | erot = 10.9725890066009 | epot = -73.4587372787754 | etot = -49.9334367121281 +982000 ekin = 12.8238225598972 | erot = 11.4997645673148 | epot = -74.2570238444359 | etot = -49.9334367172239 +983000 ekin = 13.045203571924 | erot = 11.9687211335461 | epot = -74.9473614266356 | etot = -49.9334367211654 +984000 ekin = 13.1839520713158 | erot = 12.3525268370734 | epot = -75.4699156317595 | etot = -49.9334367233703 +985000 ekin = 13.2192870396381 | erot = 12.6377038113229 | epot = -75.7904275746255 | etot = -49.9334367236645 +986000 ekin = 13.1441636152014 | erot = 12.8254874258286 | epot = -75.9030877633242 | etot = -49.9334367222941 +987000 ekin = 12.9766251566426 | erot = 12.9392834379791 | epot = -75.8493453138261 | etot = -49.9334367192044 +988000 ekin = 12.7467127334457 | erot = 13.0092102946402 | epot = -75.689359745868 | etot = -49.9334367177821 +989000 ekin = 12.4647507864812 | erot = 13.0461973424281 | epot = -75.4443848452174 | etot = -49.933436716308 +990000 ekin = 12.1432494339013 | erot = 13.0601008151106 | epot = -75.1367869639831 | etot = -49.9334367149712 +991000 ekin = 11.795493288751 | erot = 13.0588078295985 | epot = -74.7877378321365 | etot = -49.933436713787 +992000 ekin = 11.4345194694535 | erot = 13.0486939332186 | epot = -74.4166501153588 | etot = -49.9334367126867 +993000 ekin = 11.0720454472705 | erot = 13.0357017586968 | epot = -74.0411839179347 | etot = -49.9334367119674 +994000 ekin = 10.7167466984444 | erot = 13.0266560979782 | epot = -73.6768395070751 | etot = -49.9334367106526 +995000 ekin = 10.3805428790882 | erot = 13.0301107637155 | epot = -73.3440903524007 | etot = -49.933436709597 +996000 ekin = 10.0742873843687 | erot = 13.0528189026738 | epot = -73.0605429959124 | etot = -49.9334367088698 +997000 ekin = 9.80713376389113 | erot = 13.0983026561973 | epot = -72.8388731285729 | etot = -49.9334367084844 +998000 ekin = 9.58681345291487 | erot = 13.1663837795911 | epot = -72.68663394091 | etot = -49.9334367084041 +999000 ekin = 9.41957302295624 | erot = 13.2537863500049 | epot = -72.6067960815235 | etot = -49.9334367085624 +1000000 ekin = 9.30950418584537 | erot = 13.3558388696135 | epot = -72.5987797643175 | etot = -49.9334367088586 + 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 +Loop time of 12.9786 on 1 procs for 1000000 steps with 10 atoms + +Performance: 113.570 ns/day, 0.211 hours/ns, 77050.020 timesteps/s, 770.500 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.471 | 10.471 | 10.471 | 0.0 | 80.68 +Bond | 0.50292 | 0.50292 | 0.50292 | 0.0 | 3.88 +Neigh | 0.005498 | 0.005498 | 0.005498 | 0.0 | 0.04 +Comm | 0.29263 | 0.29263 | 0.29263 | 0.0 | 2.25 +Output | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.78 +Modify | 1.2697 | 1.2697 | 1.2697 | 0.0 | 9.78 +Other | | 0.3353 | | | 2.58 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:12 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..f9e95ed27a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463646 | etot = -49.9334369948335 +Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -79.708623 6.3865285 -66.715222 -0.044062421 39304000 +1000 ekin = 6.41530681673929 | erot = 17.3249659795569 | epot = -73.6737097924629 | etot = -49.9334369961667 +2000 ekin = 6.27960997228423 | erot = 17.8454841526973 | epot = -74.05853112287 | etot = -49.9334369978885 +3000 ekin = 6.20339572000352 | erot = 18.3141946085155 | epot = -74.4510273282075 | etot = -49.9334369996885 +4000 ekin = 6.18541696870782 | erot = 18.7042662877837 | epot = -74.8231202577463 | etot = -49.9334370012548 +5000 ekin = 6.22079685461306 | erot = 18.9945001618931 | epot = -75.1487340188922 | etot = -49.9334370023861 +6000 ekin = 6.30238619195777 | erot = 19.1711640282347 | epot = -75.4069872232163 | etot = -49.9334370030238 +7000 ekin = 6.42181744516986 | erot = 19.2282392613115 | epot = -75.5834937096766 | etot = -49.9334370031952 +8000 ekin = 6.5702083768984 | erot = 19.1666965396847 | epot = -75.6703419195626 | etot = -49.9334370029795 +9000 ekin = 6.73869975295019 | erot = 18.9934225090913 | epot = -75.6655592644382 | etot = -49.9334370023967 +10000 ekin = 6.91896362918064 | erot = 18.7204828414678 | epot = -75.5728834721416 | etot = -49.9334370014931 +11000 ekin = 7.10364142561699 | erot = 18.3641504994902 | epot = -75.4012289254602 | etot = -49.933437000353 +12000 ekin = 7.28657388923069 | erot = 17.9433928027823 | epot = -75.1634036911464 | etot = -49.9334369991334 +13000 ekin = 7.46274124826284 | erot = 17.4778556704804 | epot = -74.8740339167284 | etot = -49.9334369979851 +14000 ekin = 7.62796631031656 | erot = 16.9857943782326 | epot = -74.5471976856216 | etot = -49.9334369970725 +15000 ekin = 7.77853508999258 | erot = 16.4826987969592 | epot = -74.1946708831611 | etot = -49.9334369962093 +16000 ekin = 7.91091226447451 | erot = 15.981020277991 | epot = -73.8253695379249 | etot = -49.9334369954594 +17000 ekin = 8.02167864528847 | erot = 15.4888629495766 | epot = -73.4439785905244 | etot = -49.9334369956593 +18000 ekin = 8.10771648329903 | erot = 15.008533029888 | epot = -73.0496865092429 | etot = -49.9334369960558 +19000 ekin = 8.16663757201158 | erot = 14.5368419756958 | epot = -72.6369165441965 | etot = -49.9334369964891 +20000 ekin = 8.19737361822104 | erot = 14.0694735170676 | epot = -72.2002841320789 | etot = -49.9334369967902 +21000 ekin = 8.20084032637754 | erot = 13.6028244433723 | epot = -71.7371017665571 | etot = -49.9334369968072 +22000 ekin = 8.1805815181168 | erot = 13.1355858369991 | epot = -71.2496043515424 | etot = -49.9334369964266 +23000 ekin = 8.14330066835297 | erot = 12.6698318997775 | epot = -70.7465695637177 | etot = -49.9334369955872 +24000 ekin = 8.09918346860535 | erot = 12.2114790537767 | epot = -70.2440995166721 | etot = -49.93343699429 +25000 ekin = 8.06188796651938 | erot = 11.7700779899391 | epot = -69.7654029490675 | etot = -49.933436992609 +26000 ekin = 8.04803038217834 | erot = 11.357977539424 | epot = -69.33944491229 | etot = -49.9334369906877 +27000 ekin = 8.07613224077707 | erot = 10.9889629668064 | epot = -68.998532196341 | etot = -49.9334369887575 +28000 ekin = 8.16468286004791 | erot = 10.6764628926904 | epot = -68.7745827398671 | etot = -49.9334369871288 +29000 ekin = 8.32943276357079 | erot = 10.4314466403617 | epot = -68.6943163900876 | etot = -49.9334369861551 +30000 ekin = 8.58019899558199 | erot = 10.260206659823 | epot = -68.7738426415876 | etot = -49.9334369861826 +31000 ekin = 8.91780959359444 | erot = 10.1623429442233 | epot = -69.0135895252616 | etot = -49.9334369874438 +32000 ekin = 9.33207993074349 | erot = 10.1294239012754 | epot = -69.3949408219821 | etot = -49.9334369899632 +33000 ekin = 9.80167373728768 | erot = 10.1460133617211 | epot = -69.8811240921776 | etot = -49.9334369931688 +34000 ekin = 10.2962557037706 | erot = 10.19068089918 | epot = -70.4203736002094 | etot = -49.9334369972588 +35000 ekin = 10.7808236402999 | erot = 10.2363285925372 | epot = -70.9505892339942 | etot = -49.9334370011571 +36000 ekin = 11.2209991001432 | erot = 10.257302089331 | epot = -71.4117381937028 | etot = -49.9334370042287 +37000 ekin = 11.5878770725917 | erot = 10.2339202958504 | epot = -71.7552343744939 | etot = -49.9334370060518 +38000 ekin = 11.8612836540736 | erot = 10.1555553859577 | epot = -71.950276046544 | etot = -49.9334370065127 +39000 ekin = 12.0309099424595 | erot = 10.0214706213648 | epot = -71.9858175696097 | etot = -49.9334370057854 +40000 ekin = 12.0955556066678 | erot = 9.83943808382871 | epot = -71.8684306947129 | etot = -49.9334370042163 +41000 ekin = 12.0612052446572 | erot = 9.62294084167507 | epot = -71.6175830885253 | etot = -49.933437002193 +42000 ekin = 11.9387239948139 | erot = 9.3880504986014 | epot = -71.2602114934566 | etot = -49.9334370000413 +43000 ekin = 11.7417170850614 | erot = 9.15084162780846 | epot = -70.8259957108614 | etot = -49.9334369979915 +44000 ekin = 11.4847881034978 | erot = 8.92568438359842 | epot = -70.3439094834559 | etot = -49.9334369963596 +45000 ekin = 11.1822274471284 | erot = 8.72337977254347 | epot = -69.8390442145235 | etot = -49.9334369948517 +46000 ekin = 10.8470862022816 | erot = 8.55290687697248 | epot = -69.3334300728901 | etot = -49.933436993636 +47000 ekin = 10.4905994457583 | erot = 8.42173082249849 | epot = -68.8457672609562 | etot = -49.9334369926993 +48000 ekin = 10.1219833658012 | erot = 8.33574076580837 | epot = -68.3911611236 | etot = -49.9334369919904 +49000 ekin = 9.74860996203969 | erot = 8.29978137994426 | epot = -67.9818283334184 | etot = -49.9334369914345 +50000 ekin = 9.37652878061875 | erot = 8.31814298294648 | epot = -67.6281087545144 | etot = -49.9334369909492 +51000 ekin = 9.01124628424343 | erot = 8.39494797706957 | epot = -67.3396312517654 | etot = -49.9334369904523 +52000 ekin = 8.65861585992093 | erot = 8.53436345461208 | epot = -67.1264163044142 | etot = -49.9334369898812 +53000 ekin = 8.32565221212344 | erot = 8.74055503681526 | epot = -66.9996442381329 | etot = -49.9334369891942 +54000 ekin = 8.02107164181809 | erot = 9.01735593163973 | epot = -66.9718645619411 | etot = -49.9334369884833 +55000 ekin = 7.75537320775462 | erot = 9.36712982138605 | epot = -67.0559400169796 | etot = -49.9334369878389 +56000 ekin = 7.54033857900942 | erot = 9.78947615586586 | epot = -67.2632517223114 | etot = -49.9334369874361 +57000 ekin = 7.38797148977917 | erot = 10.2796726902733 | epot = -67.6010811675149 | etot = -49.9334369874624 +58000 ekin = 7.30907596761402 | erot = 10.8272746456742 | epot = -68.0697876013507 | etot = -49.9334369880625 +59000 ekin = 7.31183154532636 | erot = 11.4154638702661 | epot = -68.6607324048665 | etot = -49.9334369892741 +60000 ekin = 7.40073708729479 | erot = 12.0215350766975 | epot = -69.3557091550139 | etot = -49.9334369910216 +61000 ekin = 7.57612697427766 | erot = 12.6184730514594 | epot = -70.1280370189406 | etot = -49.9334369932036 +62000 ekin = 7.8342108583589 | erot = 13.1768169062561 | epot = -70.9444647601208 | etot = -49.9334369955058 +63000 ekin = 8.16736345530089 | erot = 13.6689818833246 | epot = -71.7697823361867 | etot = -49.9334369975612 +64000 ekin = 8.56437270810078 | erot = 14.0716865201625 | epot = -72.5694962279854 | etot = -49.9334369997221 +65000 ekin = 9.01149485546011 | erot = 14.3654371918505 | epot = -73.3103690488105 | etot = -49.9334370014999 +66000 ekin = 9.49327902441941 | erot = 14.5383989863992 | epot = -73.9651150135817 | etot = -49.9334370027631 +67000 ekin = 9.99325449815986 | erot = 14.5878691516405 | epot = -74.5145606532531 | etot = -49.9334370034528 +68000 ekin = 10.4944771426622 | erot = 14.5206532270615 | epot = -74.948567373322 | etot = -49.9334370035983 +69000 ekin = 10.9798545698917 | erot = 14.3522752904598 | epot = -75.2655668636716 | etot = -49.9334370033201 +70000 ekin = 11.4322492583878 | erot = 14.1050236216671 | epot = -75.4707098828618 | etot = -49.9334370028069 +71000 ekin = 11.8344774050134 | erot = 13.8051158639594 | epot = -75.5730302711307 | etot = -49.9334370021578 +72000 ekin = 12.1694138303332 | erot = 13.4802146493522 | epot = -75.5830654819262 | etot = -49.9334370022408 +73000 ekin = 12.4176450109607 | erot = 13.1540122377608 | epot = -75.5050942510592 | etot = -49.9334370023378 +74000 ekin = 12.5615004066018 | erot = 12.8442480530367 | epot = -75.3391854623124 | etot = -49.933437002674 +75000 ekin = 12.5860719279478 | erot = 12.562689044198 | epot = -75.0821979751978 | etot = -49.933437003052 +76000 ekin = 12.4812201739633 | erot = 12.3157495780673 | epot = -74.7304067552178 | etot = -49.9334370031873 +77000 ekin = 12.2439814422801 | erot = 12.1061362624676 | epot = -74.2835547075523 | etot = -49.9334370028045 +78000 ekin = 11.8805929734483 | erot = 11.9347890944405 | epot = -73.7488190696183 | etot = -49.9334370017295 +79000 ekin = 11.4075131435635 | erot = 11.8023493789708 | epot = -73.1432995224905 | etot = -49.9334369999562 +80000 ekin = 10.8509854812388 | erot = 11.7096658028851 | epot = -72.4940882817783 | etot = -49.9334369976544 +81000 ekin = 10.2450327503608 | erot = 11.6573342346719 | epot = -71.8358039801533 | etot = -49.9334369951206 +82000 ekin = 9.62812700027457 | erot = 11.644682992636 | epot = -71.2062469856184 | etot = -49.9334369927079 +83000 ekin = 9.03903873930655 | erot = 11.6687532921639 | epot = -70.6412290222223 | etot = -49.9334369907519 +84000 ekin = 8.51249186343722 | erot = 11.7236867864151 | epot = -70.1696156393608 | etot = -49.9334369895085 +85000 ekin = 8.07528521987733 | erot = 11.8007513441363 | epot = -69.8094735531452 | etot = -49.9334369891315 +86000 ekin = 7.74350481028739 | erot = 11.8889057330318 | epot = -69.5658475329519 | etot = -49.9334369896328 +87000 ekin = 7.52120913163793 | erot = 11.975832499678 | epot = -69.430478622622 | etot = -49.9334369913061 +88000 ekin = 7.39850764773335 | erot = 12.0479648689083 | epot = -69.3799095098062 | etot = -49.9334369931645 +89000 ekin = 7.35699193773619 | erot = 12.0941781544029 | epot = -69.3846070872476 | etot = -49.9334369951085 +90000 ekin = 7.37367999758402 | erot = 12.1080231759507 | epot = -69.4151401703062 | etot = -49.9334369967714 +91000 ekin = 7.42410695857778 | erot = 12.0887796846338 | epot = -69.446323641096 | etot = -49.9334369978845 +92000 ekin = 7.48574151827156 | erot = 12.0420649822326 | epot = -69.4612434988335 | etot = -49.9334369983294 +93000 ekin = 7.54037118988228 | erot = 11.9791807163959 | epot = -69.4529889044482 | etot = -49.93343699817 +94000 ekin = 7.57533062469049 | erot = 11.9152823419618 | epot = -69.4240499641718 | etot = -49.9334369975195 +95000 ekin = 7.58377941253808 | erot = 11.8670735491572 | epot = -69.3842899582996 | etot = -49.9334369966043 +96000 ekin = 7.56434675210422 | erot = 11.8500107777805 | epot = -69.3477945255106 | etot = -49.9334369956259 +97000 ekin = 7.52038731169894 | erot = 11.8759317072194 | epot = -69.3297560136805 | etot = -49.9334369947621 +98000 ekin = 7.45894830728087 | erot = 11.9513447834679 | epot = -69.3437300849067 | etot = -49.9334369941579 +99000 ekin = 7.38944511010944 | erot = 12.0764734057251 | epot = -69.3993555097658 | etot = -49.9334369939312 +100000 ekin = 7.322056358276 | erot = 12.2450152227781 | epot = -69.5005085752273 | etot = -49.9334369941732 +101000 ekin = 7.2659713862008 | erot = 12.4445407770094 | epot = -69.6439491581379 | etot = -49.9334369949278 +102000 ekin = 7.22778180819611 | erot = 12.6574945089325 | epot = -69.818713313292 | etot = -49.9334369961634 +103000 ekin = 7.21040494123171 | erot = 12.8628067179968 | epot = -70.006648656982 | etot = -49.9334369977535 +104000 ekin = 7.21287832486941 | erot = 13.0381084092492 | epot = -70.1844237335836 | etot = -49.9334369994651 +105000 ekin = 7.23115719659506 | erot = 13.1624311874576 | epot = -70.3270253850466 | etot = -49.9334370009939 +106000 ekin = 7.25975107867358 | erot = 13.2191029175818 | epot = -70.4122909982778 | etot = -49.9334370020224 +107000 ekin = 7.29377758656457 | erot = 13.1984000366854 | epot = -70.4256146255391 | etot = -49.9334370022891 +108000 ekin = 7.33090314151363 | erot = 13.0994774135691 | epot = -70.3638175567312 | etot = -49.9334370016485 +109000 ekin = 7.37271454696832 | erot = 12.9312031783744 | epot = -70.2373547254377 | etot = -49.9334370000949 +110000 ekin = 7.42526209058281 | erot = 12.711738044779 | epot = -70.0704371331208 | etot = -49.9334369977591 +111000 ekin = 7.49872514941511 | erot = 12.4669230054364 | epot = -69.8990851497386 | etot = -49.933436994887 +112000 ekin = 7.6062879627992 | erot = 12.2276899311212 | epot = -69.7674148857309 | etot = -49.9334369918105 +113000 ekin = 7.76235901185229 | erot = 12.0267610902733 | epot = -69.7225570910465 | etot = -49.9334369889209 +114000 ekin = 7.98027485026616 | erot = 11.8949023522823 | epot = -69.808614189192 | etot = -49.9334369866436 +115000 ekin = 8.2704585193024 | erot = 11.8569578160181 | epot = -70.0608533199963 | etot = -49.9334369846758 +116000 ekin = 8.64333470390486 | erot = 11.9273725250457 | epot = -70.5041442140755 | etot = -49.9334369851249 +117000 ekin = 9.09183845377655 | erot = 12.1082448162811 | epot = -71.1335202571235 | etot = -49.9334369870659 +118000 ekin = 9.59711279490033 | erot = 12.3880852370701 | epot = -71.9186350224172 | etot = -49.9334369904468 +119000 ekin = 10.1316662415153 | erot = 12.74207779554 | epot = -72.8071810320444 | etot = -49.9334369949891 +120000 ekin = 10.6612602592481 | erot = 13.1344486371318 | epot = -73.7291458965934 | etot = -49.9334370002134 +121000 ekin = 11.148005722412 | erot = 13.5226300221746 | epot = -74.6040727500954 | etot = -49.9334370055088 +122000 ekin = 11.5541779480631 | erot = 13.8626563199417 | epot = -75.3502712782397 | etot = -49.9334370102349 +123000 ekin = 11.8461299089241 | erot = 14.1149357811298 | epot = -75.8945027038806 | etot = -49.9334370138267 +124000 ekin = 11.9977139994329 | erot = 14.2494171746175 | epot = -76.1805681899331 | etot = -49.9334370158828 +125000 ekin = 11.9927642881899 | erot = 14.2492577098997 | epot = -76.1754590143128 | etot = -49.9334370162232 +126000 ekin = 11.8263836634452 | erot = 14.1123955938873 | epot = -75.8722162722329 | etot = -49.9334370149003 +127000 ekin = 11.5049845403649 | erot = 13.8508742683772 | epot = -75.2892958209092 | etot = -49.9334370121672 +128000 ekin = 11.0452237618945 | erot = 13.4882380040385 | epot = -74.4668987743425 | etot = -49.9334370084095 +129000 ekin = 10.4721243932035 | erot = 13.055683661164 | epot = -73.4612450584331 | etot = -49.9334370040656 +130000 ekin = 9.81675568763856 | erot = 12.5878092612803 | epot = -72.3380019484663 | etot = -49.9334369995474 +131000 ekin = 9.11382601709968 | erot = 12.1187210112522 | epot = -71.1659840235457 | etot = -49.9334369951938 +132000 ekin = 8.39944191100492 | erot = 11.679004618051 | epot = -70.011883520309 | etot = -49.9334369912532 +133000 ekin = 7.70914257803012 | erot = 11.2937451501993 | epot = -68.9363247161207 | etot = -49.9334369878913 +134000 ekin = 7.07599885278128 | erot = 10.9811951880495 | epot = -67.9906310260697 | etot = -49.9334369852389 +135000 ekin = 6.52777388754206 | erot = 10.7509607972615 | epot = -67.2121716681485 | etot = -49.933436983345 +136000 ekin = 6.08771006340462 | erot = 10.6081410500055 | epot = -66.6292880956454 | etot = -49.9334369822353 +137000 ekin = 5.77298785581516 | erot = 10.5523726041987 | epot = -66.2587974419487 | etot = -49.9334369819349 +138000 ekin = 5.59354954718529 | erot = 10.5779497433295 | epot = -66.1049362729407 | etot = -49.9334369824259 +139000 ekin = 5.55166881072998 | erot = 10.6745917743567 | epot = -66.1596975687106 | etot = -49.9334369836239 +140000 ekin = 5.64223691297579 | erot = 10.8284932797374 | epot = -66.4041671780796 | etot = -49.9334369853664 +141000 ekin = 5.85383891387505 | erot = 11.0237191850698 | epot = -66.8109950863703 | etot = -49.9334369874254 +142000 ekin = 6.17049552359149 | erot = 11.2439004345761 | epot = -67.3478329477066 | etot = -49.933436989539 +143000 ekin = 6.57375238284809 | erot = 11.4740276162647 | epot = -67.9812169905853 | etot = -49.9334369914725 +144000 ekin = 7.04468895169033 | erot = 11.7019940751322 | epot = -68.6801200198881 | etot = -49.9334369930656 +145000 ekin = 7.56544773358706 | erot = 11.9199568354522 | epot = -69.4188415632316 | etot = -49.9334369941924 +146000 ekin = 8.12004953046454 | erot = 12.123969163162 | epot = -70.1774556887221 | etot = -49.9334369950955 +147000 ekin = 8.69445128023948 | erot = 12.3121155932534 | epot = -70.9400038693254 | etot = -49.9334369958325 +148000 ekin = 9.27603993875062 | erot = 12.4837480427576 | epot = -71.6932249780923 | etot = -49.9334369965841 +149000 ekin = 9.85285670508485 | erot = 12.6377352950194 | epot = -72.4240289976089 | etot = -49.9334369975047 +150000 ekin = 10.4128357127072 | erot = 12.7710161831508 | epot = -73.1172888945396 | etot = -49.9334369986815 +151000 ekin = 10.9432663251803 | erot = 12.8778265161423 | epot = -73.7545298414587 | etot = -49.9334370001361 +152000 ekin = 11.4305853782892 | erot = 12.9496878240658 | epot = -74.3137102041548 | etot = -49.9334370017999 +153000 ekin = 11.8605190183265 | erot = 12.9761831588428 | epot = -74.7701391807241 | etot = -49.9334370035548 +154000 ekin = 12.2185434955921 | erot = 12.9462452354448 | epot = -75.0982257362863 | etot = -49.9334370052494 +155000 ekin = 12.4906128205087 | erot = 12.8496668717348 | epot = -75.2737166989638 | etot = -49.9334370067203 +156000 ekin = 12.664106472584 | erot = 12.678591943177 | epot = -75.2761354235672 | etot = -49.9334370078063 +157000 ekin = 12.7289594615924 | erot = 12.428816011443 | epot = -75.0912124813881 | etot = -49.9334370083527 +158000 ekin = 12.6789226204106 | erot = 12.1008375004898 | epot = -74.7131971291158 | etot = -49.9334370082154 +159000 ekin = 12.5128394530718 | erot = 11.7006734245208 | epot = -74.1469498848699 | etot = -49.9334370072773 +160000 ekin = 12.2357211071557 | erot = 11.2404384839233 | epot = -73.4095965965482 | etot = -49.9334370054692 +161000 ekin = 11.8593038686449 | erot = 10.7386616356043 | epot = -72.5314025070556 | etot = -49.9334370028064 +162000 ekin = 11.4017680282977 | erot = 10.2201339236164 | epot = -71.5553389513352 | etot = -49.9334369994211 +163000 ekin = 10.88644732987 | erot = 9.71510625265559 | epot = -70.5349905780812 | etot = -49.9334369955556 +164000 ekin = 10.33963910701 | erot = 9.25770793159798 | epot = -69.5307840301534 | etot = -49.9334369915454 +165000 ekin = 9.78791680576748 | erot = 8.8835941059127 | epot = -68.6049478994392 | etot = -49.933436987759 +166000 ekin = 9.25550622083465 | erot = 8.62702487817599 | epot = -67.8159680835511 | etot = -49.9334369845404 +167000 ekin = 8.76224456450581 | erot = 8.51776140061082 | epot = -67.2134429472669 | etot = -49.9334369821503 +168000 ekin = 8.32243639262484 | erot = 8.57826893241354 | epot = -66.8341423057719 | etot = -49.9334369807335 +169000 ekin = 7.9446556639145 | erot = 8.82168625048316 | epot = -66.699778894715 | etot = -49.9334369803174 +170000 ekin = 7.63232945982093 | erot = 9.25084013989535 | epot = -66.8166065805391 | etot = -49.9334369808228 +171000 ekin = 7.38529238380379 | erot = 9.85836147101584 | epot = -67.1770908361324 | etot = -49.9334369813128 +172000 ekin = 7.20610015415057 | erot = 10.6270836243962 | epot = -67.7666207622371 | etot = -49.9334369836903 +173000 ekin = 7.08749525316268 | erot = 11.5302525574972 | epot = -68.5511847971476 | etot = -49.9334369864877 +174000 ekin = 7.01847526595191 | erot = 12.5352232664804 | epot = -69.4871355219876 | etot = -49.9334369895554 +175000 ekin = 6.98770800219735 | erot = 13.605633679255 | epot = -70.5267786742242 | etot = -49.9334369927719 +176000 ekin = 6.98383597857994 | erot = 14.7031290903724 | epot = -71.6204020649806 | etot = -49.9334369960282 +177000 ekin = 6.99559888535214 | erot = 15.7890361276414 | epot = -72.7180720122036 | etot = -49.9334369992101 +178000 ekin = 7.01192097920841 | erot = 16.8261106927733 | epot = -73.7714686741622 | etot = -49.9334370021805 +179000 ekin = 7.02209184958747 | erot = 17.7804349003838 | epot = -74.7359637547517 | etot = -49.9334370047804 +180000 ekin = 7.01611155413849 | erot = 18.6234022668462 | epot = -75.5729508278298 | etot = -49.9334370068452 +181000 ekin = 6.98519719010516 | erot = 19.3335567490869 | epot = -76.2521909474295 | etot = -49.9334370082374 +182000 ekin = 6.9223854452692 | erot = 19.8970971418332 | epot = -76.7529195977591 | etot = -49.9334370106567 +183000 ekin = 6.82227592542438 | erot = 20.2982684170465 | epot = -77.0539813535525 | etot = -49.9334370110816 +184000 ekin = 6.68055376616976 | erot = 20.5336568135067 | epot = -77.1476475904173 | etot = -49.9334370107408 +185000 ekin = 6.49623294825599 | erot = 20.6104471437544 | epot = -77.0401171017128 | etot = -49.9334370097024 +186000 ekin = 6.27250921535801 | erot = 20.5422446873305 | epot = -76.7481909107551 | etot = -49.9334370080666 +187000 ekin = 6.01720154751183 | erot = 20.3471328407261 | epot = -76.2977713941873 | etot = -49.9334370059494 +188000 ekin = 5.7428668471506 | erot = 20.0458090594948 | epot = -75.7221129101201 | etot = -49.9334370034747 +189000 ekin = 5.46641873149775 | erot = 19.6593652976528 | epot = -75.0592210301642 | etot = -49.9334370010136 +190000 ekin = 5.20811212014886 | erot = 19.2080076862166 | epot = -74.3495568046827 | etot = -49.9334369983173 +191000 ekin = 4.98983337888141 | erot = 18.7117448291905 | epot = -73.6350152038298 | etot = -49.9334369957578 +192000 ekin = 4.83291851070435 | erot = 18.1889644778759 | epot = -72.955319982097 | etot = -49.9334369935167 +193000 ekin = 4.75584764391792 | erot = 17.6560155879512 | epot = -72.3453002236052 | etot = -49.9334369917361 +194000 ekin = 4.77223428975689 | erot = 17.1270435377798 | epot = -71.8327148180384 | etot = -49.9334369905017 +195000 ekin = 4.88948018808209 | erot = 16.6140592370673 | epot = -71.4369764149727 | etot = -49.9334369898233 +196000 ekin = 5.1083005979096 | erot = 16.1271747421851 | epot = -71.1689123297459 | etot = -49.9334369896512 +197000 ekin = 5.42311350133068 | erot = 15.674884801262 | epot = -71.0314352924916 | etot = -49.933436989899 +198000 ekin = 5.82310186418107 | erot = 15.2642611342814 | epot = -71.0207999889298 | etot = -49.9334369904673 +199000 ekin = 6.29365371082805 | erot = 14.9009682645996 | epot = -71.1280589666941 | etot = -49.9334369912664 +200000 ekin = 6.81787606879851 | erot = 14.5890840258075 | epot = -71.3403970868364 | etot = -49.9334369922304 +201000 ekin = 7.37794822150743 | erot = 14.3307857988509 | epot = -71.6421710136744 | etot = -49.933436993316 +202000 ekin = 7.95618720633342 | erot = 14.1260142258902 | epot = -72.0156384267153 | etot = -49.9334369944917 +203000 ekin = 8.53580140319792 | erot = 13.9722340620959 | epot = -72.4414724610271 | etot = -49.9334369957333 +204000 ekin = 9.1013769071154 | erot = 13.8643800543676 | epot = -72.8991939584938 | etot = -49.9334369970108 +205000 ekin = 9.63916729956859 | erot = 13.7950217250069 | epot = -73.3676260228673 | etot = -49.9334369982918 +206000 ekin = 10.1372494437245 | erot = 13.7547335571626 | epot = -73.8254200004241 | etot = -49.9334369995371 +207000 ekin = 10.5855843060159 | erot = 13.732603634447 | epot = -74.2516249411828 | etot = -49.9334370007199 +208000 ekin = 10.9759973534393 | erot = 13.7167490933392 | epot = -74.6261834485772 | etot = -49.9334370017987 +209000 ekin = 11.3020857284123 | erot = 13.6950342848359 | epot = -74.9305570159944 | etot = -49.9334370027462 +210000 ekin = 11.5590623102108 | erot = 13.6557304747726 | epot = -75.1482297885199 | etot = -49.9334370035364 +211000 ekin = 11.743555457024 | erot = 13.5881804316489 | epot = -75.2651728928179 | etot = -49.933437004145 +212000 ekin = 11.8533937432503 | erot = 13.4834670393962 | epot = -75.270297787206 | etot = -49.9334370045595 +213000 ekin = 11.8874054379687 | erot = 13.3351971168144 | epot = -75.1560395594899 | etot = -49.9334370047068 +214000 ekin = 11.8452570406685 | erot = 13.1395898321956 | epot = -74.9182838775613 | etot = -49.9334370046972 +215000 ekin = 11.7273549851568 | erot = 12.8956103790904 | epot = -74.5564023687323 | etot = -49.9334370044851 +216000 ekin = 11.5348514637298 | erot = 12.605158514261 | epot = -74.0734469820868 | etot = -49.9334370040961 +217000 ekin = 11.2698546386884 | erot = 12.2726360414478 | epot = -73.4759276836672 | etot = -49.9334370035311 +218000 ekin = 10.9360036470615 | erot = 11.9044881932645 | epot = -72.7739288430555 | etot = -49.9334370027295 +219000 ekin = 10.5395729894702 | erot = 11.5091078937322 | epot = -71.9821178847381 | etot = -49.9334370015357 +220000 ekin = 10.0911390958365 | erot = 11.097411340783 | epot = -71.1219874363391 | etot = -49.9334369997196 +221000 ekin = 9.60752759203356 | erot = 10.684023153567 | epot = -70.2249877426707 | etot = -49.9334369970702 +222000 ekin = 9.11332798616405 | erot = 10.2884385364035 | epot = -69.3352035161119 | etot = -49.9334369935443 +223000 ekin = 8.64094443085355 | erot = 9.93507521512118 | epot = -68.5094566353803 | etot = -49.9334369894056 +224000 ekin = 8.22827965337653 | erot = 9.65121040808823 | epot = -67.8129270467273 | etot = -49.9334369852625 +225000 ekin = 7.91390905933529 | erot = 9.46258313917753 | epot = -67.3099291804794 | etot = -49.9334369819666 +226000 ekin = 7.73074804872638 | erot = 9.38753011757455 | epot = -67.0517151464751 | etot = -49.9334369801742 +227000 ekin = 7.70009206552171 | erot = 9.4324347945387 | epot = -67.0659638404016 | etot = -49.9334369803412 +228000 ekin = 7.82788964264835 | erot = 9.58936456547093 | epot = -67.3506911902285 | etot = -49.9334369821092 +229000 ekin = 8.10285729534043 | erot = 9.84056039016023 | epot = -67.8768546713549 | etot = -49.9334369858542 +230000 ekin = 8.50059317628882 | erot = 10.1544474914874 | epot = -68.5884776580934 | etot = -49.9334369903171 +231000 ekin = 8.98918217097634 | erot = 10.493400619592 | epot = -69.4160197853296 | etot = -49.9334369947613 +232000 ekin = 9.53377851904336 | erot = 10.8217737548996 | epot = -70.2889892725803 | etot = -49.9334369986374 +233000 ekin = 10.1004633099891 | erot = 11.1105033366884 | epot = -71.1444036483339 | etot = -49.9334370016564 +234000 ekin = 10.6586122559862 | erot = 11.3394799941965 | epot = -71.9315292539587 | etot = -49.933437003776 +235000 ekin = 11.1819014328112 | erot = 11.4977277745786 | epot = -72.6130662125045 | etot = -49.9334370051147 +236000 ekin = 11.6484473656533 | erot = 11.5820119850548 | epot = -73.1638963565605 | etot = -49.9334370058524 +237000 ekin = 12.0359802131753 | erot = 11.595355433837 | epot = -73.5647726545008 | etot = -49.9334370074885 +238000 ekin = 12.321983609933 | erot = 11.5429422765438 | epot = -73.7983628944137 | etot = -49.933437007937 +239000 ekin = 12.492974786631 | erot = 11.42978605616 | epot = -73.8561978508056 | etot = -49.9334370080146 +240000 ekin = 12.5412393847428 | erot = 11.2618516717058 | epot = -73.7365280640612 | etot = -49.9334370076126 +241000 ekin = 12.4660778052252 | erot = 11.0462123362375 | epot = -73.4457271480702 | etot = -49.9334370066076 +242000 ekin = 12.2750005609619 | erot = 10.7914527512376 | epot = -72.9998903170934 | etot = -49.9334370048939 +243000 ekin = 11.9845096947873 | erot = 10.5081603107655 | epot = -72.4261070080154 | etot = -49.9334370024626 +244000 ekin = 11.6199359047039 | erot = 10.2090471828725 | epot = -71.7624200869645 | etot = -49.933436999388 +245000 ekin = 11.2141782120092 | erot = 9.90860612972013 | epot = -71.0562213376399 | etot = -49.9334369959106 +246000 ekin = 10.8049800665009 | erot = 9.62226262065073 | epot = -70.360679679554 | etot = -49.9334369924023 +247000 ekin = 10.4306724668839 | erot = 9.36498469828511 | epot = -69.729094154468 | etot = -49.933436989299 +248000 ekin = 10.1252005658391 | erot = 9.14967551152671 | epot = -69.2083130643951 | etot = -49.9334369870293 +249000 ekin = 9.91424863501444 | erot = 8.9857076584 | epot = -68.8333932790425 | etot = -49.933436985628 +250000 ekin = 9.81343088345104 | erot = 8.87752109616643 | epot = -68.62438896557 | etot = -49.9334369859525 +251000 ekin = 9.81990124695394 | erot = 8.82321712561625 | epot = -68.5765553598928 | etot = -49.9334369873226 +252000 ekin = 9.91845576761142 | erot = 8.81663197784687 | epot = -68.6685247348587 | etot = -49.9334369894004 +253000 ekin = 10.0857195322889 | erot = 8.84890482128012 | epot = -68.8680613453592 | etot = -49.9334369917902 +254000 ekin = 10.2944154464832 | erot = 8.91011045795646 | epot = -69.1379628985768 | etot = -49.9334369941372 +255000 ekin = 10.5172797771523 | erot = 8.99090198886087 | epot = -69.441618762225 | etot = -49.9334369962119 +256000 ekin = 10.7298060333139 | erot = 9.08318965779856 | epot = -69.746432689017 | etot = -49.9334369979045 +257000 ekin = 10.9117548400304 | erot = 9.1804779576876 | epot = -70.0256697969034 | etot = -49.9334369991854 +258000 ekin = 11.0477221380911 | erot = 9.27819694071461 | epot = -70.2593560788645 | etot = -49.9334370000588 +259000 ekin = 11.1271588600402 | erot = 9.37381103868267 | epot = -70.4344068992548 | etot = -49.9334370005319 +260000 ekin = 11.144277989349 | erot = 9.4669885218844 | epot = -70.5447035117475 | etot = -49.9334370005141 +261000 ekin = 11.0980856586685 | erot = 9.56016701501199 | epot = -70.5916896739975 | etot = -49.9334370003171 +262000 ekin = 10.990792721901 | erot = 9.65474247460802 | epot = -70.5789721960267 | etot = -49.9334369995176 +263000 ekin = 10.8295378178608 | erot = 9.75638049585337 | epot = -70.519355311848 | etot = -49.9334369981338 +264000 ekin = 10.6274954670416 | erot = 9.87566396380797 | epot = -70.4365964270709 | etot = -49.9334369962213 +265000 ekin = 10.4029385010157 | erot = 10.0259787584354 | epot = -70.3623542534483 | etot = -49.9334369939972 +266000 ekin = 10.1776742656856 | erot = 10.2209385120998 | epot = -70.332049769659 | etot = -49.9334369918736 +267000 ekin = 9.97447897986485 | erot = 10.4715477508093 | epot = -70.3794637208694 | etot = -49.9334369901952 +268000 ekin = 9.8139721808994 | erot = 10.783566213846 | epot = -70.5309753841262 | etot = -49.9334369893807 +269000 ekin = 9.71175762398456 | erot = 11.1545990385851 | epot = -70.7997936521884 | etot = -49.9334369896187 +270000 ekin = 9.67524675614719 | erot = 11.5728282294524 | epot = -71.1815119767594 | etot = -49.9334369911598 +271000 ekin = 9.70205034561387 | erot = 12.0171639615819 | epot = -71.652651300944 | etot = -49.9334369937482 +272000 ekin = 9.78119590231257 | erot = 12.4591961343061 | epot = -72.1738290335907 | etot = -49.933436996972 +273000 ekin = 9.89551530293124 | erot = 12.8671360105937 | epot = -72.6960883138042 | etot = -49.9334370002793 +274000 ekin = 10.0251036095171 | erot = 13.2107359457352 | epot = -73.1692765583625 | etot = -49.9334370031102 +275000 ekin = 10.150949712569 | erot = 13.4661171078245 | epot = -73.5505038254205 | etot = -49.933437005027 +276000 ekin = 10.2579077802708 | erot = 13.6195042882971 | epot = -73.8108490743491 | etot = -49.9334370057812 +277000 ekin = 10.3365003461967 | erot = 13.6692293787561 | epot = -73.9391667302895 | etot = -49.9334370053367 +278000 ekin = 10.3834483774467 | erot = 13.6258475790782 | epot = -73.9427329603413 | etot = -49.9334370038164 +279000 ekin = 10.4011507785881 | erot = 13.5106897711472 | epot = -73.8452775512625 | etot = -49.9334370015272 +280000 ekin = 10.396439812492 | erot = 13.3527125117171 | epot = -73.6825893230092 | etot = -49.9334369988 +281000 ekin = 10.3779527890325 | erot = 13.1828376404621 | epot = -73.4942274264329 | etot = -49.9334369969383 +282000 ekin = 10.353053740353 | erot = 13.0291459793171 | epot = -73.3156367147788 | etot = -49.9334369951087 +283000 ekin = 10.327058921166 | erot = 12.9150697625826 | epot = -73.1755656779531 | etot = -49.9334369942045 +284000 ekin = 10.3012154521656 | erot = 12.8544062464705 | epot = -73.0890586931117 | etot = -49.9334369944756 +285000 ekin = 10.2715544103146 | erot = 12.8490241982321 | epot = -73.0540156044477 | etot = -49.9334369959009 +286000 ekin = 10.2290782152192 | erot = 12.8892797632625 | epot = -73.0517949765434 | etot = -49.9334369980617 +287000 ekin = 10.1619978630791 | erot = 12.9580079590626 | epot = -73.0534428222875 | etot = -49.9334370001458 +288000 ekin = 10.0601300944757 | erot = 13.0376429488874 | epot = -73.0312100445687 | etot = -49.9334370012057 +289000 ekin = 9.92022159653657 | erot = 13.1179600214074 | epot = -72.9716186185652 | etot = -49.9334370006212 +290000 ekin = 9.74965131749931 | erot = 13.20061519463 | epot = -72.8837035106212 | etot = -49.9334369984919 +291000 ekin = 9.56608911179593 | erot = 13.2978259857988 | epot = -72.7973520932165 | etot = -49.9334369956217 +292000 ekin = 9.39289303103691 | erot = 13.4260428295595 | epot = -72.7523728535736 | etot = -49.9334369929772 +293000 ekin = 9.25289876825867 | erot = 13.5983001411172 | epot = -72.7846359009137 | etot = -49.9334369915379 +294000 ekin = 9.16176985520412 | erot = 13.8176522641924 | epot = -72.9128591109257 | etot = -49.9334369915292 +295000 ekin = 9.12570783653626 | erot = 14.0757418165445 | epot = -73.1348866458741 | etot = -49.9334369927933 +296000 ekin = 9.14197328685053 | erot = 14.3545965147162 | epot = -73.4300067964825 | etot = -49.9334369949157 +297000 ekin = 9.20093046429207 | erot = 14.6305016956182 | epot = -73.7648691574437 | etot = -49.9334369975334 +298000 ekin = 9.2882446434271 | erot = 14.8768842002814 | epot = -74.0985658445776 | etot = -49.9334370008691 +299000 ekin = 9.38785334981196 | erot = 15.064388648537 | epot = -74.3856790018766 | etot = -49.9334370035276 +300000 ekin = 9.4816591189654 | erot = 15.1708080546 | epot = -74.5859041795342 | etot = -49.9334370059688 +301000 ekin = 9.5500945687059 | erot = 15.1800632839206 | epot = -74.6635948608297 | etot = -49.9334370082032 +302000 ekin = 9.57201526804842 | erot = 15.0823927221984 | epot = -74.5878450007517 | etot = -49.9334370105049 +303000 ekin = 9.52471361884508 | erot = 14.8708920500116 | epot = -74.3290426817171 | etot = -49.9334370128604 +304000 ekin = 9.38481294458484 | erot = 14.540621173802 | epot = -73.8588711334567 | etot = -49.9334370150699 +305000 ekin = 9.13228587661077 | erot = 14.09113813024 | epot = -73.156861021935 | etot = -49.9334370150842 +306000 ekin = 8.75533716880198 | erot = 13.5286285172538 | epot = -72.2174027015838 | etot = -49.933437015528 +307000 ekin = 8.24994820429156 | erot = 12.8613386576974 | epot = -71.0447238754095 | etot = -49.9334370134205 +308000 ekin = 7.6456620760276 | erot = 12.1187367066657 | epot = -69.6978357833139 | etot = -49.9334370006206 +309000 ekin = 6.2156324931236 | erot = 10.8308134934624 | epot = -66.9798826117789 | etot = -49.933436625193 +310000 ekin = 6.98208788801171 | erot = 9.38517955464416 | epot = -66.3007041395919 | etot = -49.9334366969361 +311000 ekin = 8.46519197709966 | erot = 8.64607863222292 | epot = -67.0447073767713 | etot = -49.9334367674487 +312000 ekin = 8.66431616581154 | erot = 8.18423138032288 | epot = -66.7819843262681 | etot = -49.9334367801337 +313000 ekin = 8.8165745331513 | erot = 7.84806509573162 | epot = -66.5980764070118 | etot = -49.9334367781288 +314000 ekin = 8.92571410838771 | erot = 7.64505956838544 | epot = -66.5042104526792 | etot = -49.933436775906 +315000 ekin = 9.0190820076634 | erot = 7.57680806118989 | epot = -66.5293268431105 | etot = -49.9334367742572 +316000 ekin = 9.12426361175364 | erot = 7.63699444605061 | epot = -66.6946948314354 | etot = -49.9334367736311 +317000 ekin = 9.26338621517938 | erot = 7.81017000723729 | epot = -67.0069929987678 | etot = -49.9334367763511 +318000 ekin = 9.44365313230142 | erot = 8.06449733145515 | epot = -67.4415872427672 | etot = -49.9334367790106 +319000 ekin = 9.65799853892068 | erot = 8.3578104013044 | epot = -67.9492457228365 | etot = -49.9334367826114 +320000 ekin = 9.89196359098032 | erot = 8.64893573873188 | epot = -68.4743361164189 | etot = -49.9334367867067 +321000 ekin = 10.1233187755557 | erot = 8.89745069026426 | epot = -68.9542062564548 | etot = -49.9334367906348 +322000 ekin = 10.3265544624573 | erot = 9.06891954456067 | epot = -69.3289108006598 | etot = -49.9334367936418 +323000 ekin = 10.4783638188611 | erot = 9.14041960359969 | epot = -69.5522202175209 | etot = -49.9334367950602 +324000 ekin = 10.5626654861724 | erot = 9.10522153544385 | epot = -69.6013238161297 | etot = -49.9334367945135 +325000 ekin = 10.5736671948877 | erot = 8.97511339418284 | epot = -69.4822173812519 | etot = -49.9334367921813 +326000 ekin = 10.5161587200378 | erot = 8.77895419858649 | epot = -69.2285497068407 | etot = -49.9334367882164 +327000 ekin = 10.4032259690527 | erot = 8.56034165158865 | epot = -68.8970044041305 | etot = -49.9334367834891 +328000 ekin = 10.2524292214586 | erot = 8.37036212265245 | epot = -68.5562281228879 | etot = -49.9334367787768 +329000 ekin = 10.0824546438359 | erot = 8.25940958185205 | epot = -68.2753010003991 | etot = -49.9334367747112 +330000 ekin = 9.90858228191592 | erot = 8.27090994172825 | epot = -68.1129289954795 | etot = -49.9334367718353 +331000 ekin = 9.74053523958486 | erot = 8.43704440644557 | epot = -68.1110164162991 | etot = -49.9334367702687 +332000 ekin = 9.58326759569266 | erot = 8.77502618163732 | epot = -68.2917305473855 | etot = -49.9334367700556 +333000 ekin = 9.43734454313463 | erot = 9.28570909297036 | epot = -68.6564904072819 | etot = -49.9334367711769 +334000 ekin = 9.30005714166039 | erot = 9.95274790625269 | epot = -69.1862418212775 | etot = -49.9334367733644 +335000 ekin = 9.16539195140213 | erot = 10.746354620105 | epot = -69.845183347839 | etot = -49.9334367763319 +336000 ekin = 9.02588570624131 | erot = 11.6261652905767 | epot = -70.5854877765583 | etot = -49.9334367797403 +337000 ekin = 8.87412067608417 | erot = 12.5449700956901 | epot = -71.3525275550114 | etot = -49.9334367832371 +338000 ekin = 8.70391892935299 | erot = 13.4530941766793 | epot = -72.0904498925221 | etot = -49.9334367864898 +339000 ekin = 8.51126560344622 | erot = 14.3027075314391 | epot = -72.7474099241128 | etot = -49.9334367892274 +340000 ekin = 8.29488691398008 | erot = 15.051558155018 | epot = -73.2798818602634 | etot = -49.9334367912654 +341000 ekin = 8.05646205380742 | erot = 15.6657657386911 | epot = -73.6556645850059 | etot = -49.9334367925074 +342000 ekin = 7.80050981598662 | erot = 16.1215554932929 | epot = -73.8555021022114 | etot = -49.9334367929319 +343000 ekin = 7.53404165582583 | erot = 16.4060559812146 | epot = -73.8735344296017 | etot = -49.9334367925613 +344000 ekin = 7.26609676908243 | erot = 16.5174328472204 | epot = -73.7169664077419 | etot = -49.9334367914391 +345000 ekin = 7.00725922449314 | erot = 16.4646262362403 | epot = -73.4053222503512 | etot = -49.9334367896178 +346000 ekin = 6.7691981641755 | erot = 16.2668142751678 | epot = -72.9694492265128 | etot = -49.9334367871695 +347000 ekin = 6.56418602316419 | erot = 15.9525180661099 | epot = -72.450140873486 | etot = -49.9334367842119 +348000 ekin = 6.40447863711545 | erot = 15.5581119659957 | epot = -71.8960273840486 | etot = -49.9334367809374 +349000 ekin = 6.30143449814356 | erot = 15.1255022274363 | epot = -71.3603735032007 | etot = -49.9334367776209 +350000 ekin = 6.26433457360178 | erot = 14.6988992514335 | epot = -70.8966705996403 | etot = -49.933436774605 +351000 ekin = 6.29901365146823 | erot = 14.3208623426312 | epot = -70.5533127663506 | etot = -49.9334367722512 +352000 ekin = 6.40655985354709 | erot = 14.028028720756 | epot = -70.3680253451915 | etot = -49.9334367708884 +353000 ekin = 6.58240652259936 | erot = 13.8470668709055 | epot = -70.3629101642515 | etot = -49.9334367707467 +354000 ekin = 6.81609810136072 | erot = 13.7914168213514 | epot = -70.5409516946357 | etot = -49.9334367719236 +355000 ekin = 7.09188628776078 | erot = 13.859346964886 | epot = -70.8846700269952 | etot = -49.9334367743484 +356000 ekin = 7.3901553957234 | erot = 14.0337905267924 | epot = -71.3573827002843 | etot = -49.9334367777685 +357000 ekin = 7.68951512333227 | erot = 14.2842611187776 | epot = -71.9072130238845 | etot = -49.9334367817746 +358000 ekin = 7.96924870687919 | erot = 14.570797647429 | epot = -72.4734831401669 | etot = -49.9334367858587 +359000 ekin = 8.2117143183278 | erot = 14.849390118072 | epot = -72.9945412259058 | etot = -49.933436789506 +360000 ekin = 8.4043431652244 | erot = 15.077907948255 | epot = -73.4156879057563 | etot = -49.9334367922769 +361000 ekin = 8.54093730786782 | erot = 15.2234591172763 | epot = -73.6978332181843 | etot = -49.9334367930402 +362000 ekin = 8.62176162458802 | erot = 15.2683190552232 | epot = -73.8235174732551 | etot = -49.9334367934439 +363000 ekin = 8.65376226171903 | erot = 15.2009231864135 | epot = -73.7881222408649 | etot = -49.9334367927324 +364000 ekin = 8.65006194496262 | erot = 15.0202219537443 | epot = -73.603720689793 | etot = -49.9334367910861 +365000 ekin = 8.62864344793597 | erot = 14.7344841776725 | epot = -73.296564414414 | etot = -49.9334367888055 +366000 ekin = 8.61026816481815 | erot = 14.3587117763602 | epot = -72.9024167274379 | etot = -49.9334367862596 +367000 ekin = 8.61582393192867 | erot = 13.9116488824681 | epot = -72.4609095982132 | etot = -49.9334367838165 +368000 ekin = 8.66349013752459 | erot = 13.4130591643087 | epot = -72.0099860836029 | etot = -49.9334367817696 +369000 ekin = 8.76619052285202 | erot = 12.8818627721973 | epot = -71.5814900753349 | etot = -49.9334367802855 +370000 ekin = 8.92978412489859 | erot = 12.3354537574912 | epot = -71.1986746617739 | etot = -49.9334367793842 +371000 ekin = 9.15232413559173 | erot = 11.7901096915195 | epot = -70.8758706060823 | etot = -49.9334367789711 +372000 ekin = 9.42449522043855 | erot = 11.2619930178364 | epot = -70.6199250171681 | etot = -49.9334367788932 +373000 ekin = 9.73107815947679 | erot = 10.7680247395803 | epot = -70.4325396780573 | etot = -49.9334367790002 +374000 ekin = 10.053100239951 | erot = 10.326032584761 | epot = -70.3125696038944 | etot = -49.9334367791823 +375000 ekin = 10.3702930598245 | erot = 9.95400537168464 | epot = -70.2577352108757 | etot = -49.9334367793666 +376000 ekin = 10.6635382209447 | erot = 9.66873204742958 | epot = -70.2657070478932 | etot = -49.933436779519 +377000 ekin = 10.9144304196776 | erot = 9.48336618940908 | epot = -70.3312333903166 | etot = -49.9334367812299 +378000 ekin = 11.103325549013 | erot = 9.40465442429875 | epot = -70.4414167547338 | etot = -49.933436781422 +379000 ekin = 11.2228479613045 | erot = 9.43497166219392 | epot = -70.5912564051509 | etot = -49.9334367816525 +380000 ekin = 11.271576558861 | erot = 9.5704613639691 | epot = -70.7754747049176 | etot = -49.9334367820875 +381000 ekin = 11.2520704290916 | erot = 9.8002877649533 | epot = -70.9857949768742 | etot = -49.9334367828293 +382000 ekin = 11.1693057444588 | erot = 10.107053932204 | epot = -71.2097964605176 | etot = -49.9334367838548 +383000 ekin = 11.0296540359309 | erot = 10.4684110619634 | epot = -71.4315018829236 | etot = -49.9334367850292 +384000 ekin = 10.8406006584064 | erot = 10.8594456848205 | epot = -71.6334831293883 | etot = -49.9334367861614 +385000 ekin = 10.6110745203069 | erot = 11.2550567348637 | epot = -71.7995680421827 | etot = -49.9334367870121 +386000 ekin = 10.3514833909805 | erot = 11.6320380412151 | epot = -71.9169582201417 | etot = -49.9334367879461 +387000 ekin = 10.0722200977252 | erot = 11.9687897481426 | epot = -71.9744466347363 | etot = -49.9334367888684 +388000 ekin = 9.7822794238066 | erot = 12.2453759804176 | epot = -71.9610921940012 | etot = -49.933436789777 +389000 ekin = 9.48904126171733 | erot = 12.4455699111993 | epot = -71.868047963092 | etot = -49.9334367901753 +390000 ekin = 9.19880110587709 | erot = 12.5588554599113 | epot = -71.6910933561604 | etot = -49.933436790372 +391000 ekin = 8.918242432058 | erot = 12.5805139316032 | epot = -71.4321931531578 | etot = -49.9334367894965 +392000 ekin = 8.65757726895627 | erot = 12.517139994722 | epot = -71.1081540509929 | etot = -49.9334367873146 +393000 ekin = 8.43231332350369 | erot = 12.3882397426725 | epot = -70.7539898501441 | etot = -49.9334367839679 +394000 ekin = 8.2624725114046 | erot = 12.2242334615059 | epot = -70.4201427529966 | etot = -49.9334367800861 +395000 ekin = 8.16904684404172 | erot = 12.0605939409117 | epot = -70.1630775616002 | etot = -49.9334367766468 +396000 ekin = 8.16818394388242 | erot = 11.9294338996806 | epot = -70.0310546182253 | etot = -49.9334367746623 +397000 ekin = 8.26509438251124 | erot = 11.8511087055213 | epot = -70.049639862832 | etot = -49.9334367747995 +398000 ekin = 8.45014024157578 | erot = 11.8286142934143 | epot = -70.2121913121403 | etot = -49.9334367771502 +399000 ekin = 8.6987524085143 | erot = 11.8465357358579 | epot = -70.4787249255957 | etot = -49.9334367812235 +400000 ekin = 8.97515584925231 | erot = 11.8745399217553 | epot = -70.7831325571793 | etot = -49.9334367861717 +401000 ekin = 9.23841273737429 | erot = 11.8739232099322 | epot = -71.0457727383634 | etot = -49.9334367910569 +402000 ekin = 9.44890872720744 | erot = 11.8053354457297 | epot = -71.1876809679593 | etot = -49.9334367950221 +403000 ekin = 9.57405438451724 | erot = 11.6363946720614 | epot = -71.14388585391 | etot = -49.9334367973313 +404000 ekin = 9.5928007036691 | erot = 11.3485151617404 | epot = -70.8747526628644 | etot = -49.9334367974548 +405000 ekin = 9.49859029588566 | erot = 10.9420390046433 | epot = -70.3740660957166 | etot = -49.9334367951877 +406000 ekin = 9.30027519156694 | erot = 10.4381532175666 | epot = -69.6718651999623 | etot = -49.9334367908288 +407000 ekin = 9.02027468745158 | erot = 9.87620869142913 | epot = -68.8299201640438 | etot = -49.9334367851631 +408000 ekin = 8.69009310249299 | erot = 9.30670442540648 | epot = -67.9302343071062 | etot = -49.9334367792067 +409000 ekin = 8.34449651482658 | erot = 8.78220945748962 | epot = -67.0601427461887 | etot = -49.9334367738725 +410000 ekin = 8.01620286719304 | erot = 8.3492032696416 | epot = -66.2988429065259 | etot = -49.9334367696913 +411000 ekin = 7.53291151060122 | erot = 8.0811683150543 | epot = -65.5475166515716 | etot = -49.9334368259161 +412000 ekin = 6.47552839026797 | erot = 8.45821289441942 | epot = -64.8671779819811 | etot = -49.9334366972937 +413000 ekin = 6.24399442168091 | erot = 8.99561848800252 | epot = -65.1730495934321 | etot = -49.9334366837487 +414000 ekin = 6.18550934222995 | erot = 9.11685651465492 | epot = -65.2358025415403 | etot = -49.9334366846554 +415000 ekin = 6.19706191149651 | erot = 9.37263397423959 | epot = -65.5031325721774 | etot = -49.9334366864413 +416000 ekin = 6.27056156936149 | erot = 9.74301767921106 | epot = -65.9470159374681 | etot = -49.9334366888956 +417000 ekin = 6.39375612509216 | erot = 10.2017877091305 | epot = -66.5289805260617 | etot = -49.933436691839 +418000 ekin = 6.55151386110296 | erot = 10.7180824120525 | epot = -67.2030329682677 | etot = -49.9334366951123 +419000 ekin = 6.72687533387526 | erot = 11.2579372105411 | epot = -67.9182492429841 | etot = -49.9334366985678 +420000 ekin = 6.90190857993762 | erot = 11.7859069157948 | epot = -68.6212521977431 | etot = -49.9334367020106 +421000 ekin = 7.05869608071859 | erot = 12.2671743403968 | epot = -69.2593071262608 | etot = -49.9334367051454 +422000 ekin = 7.18084994343646 | erot = 12.6704427611153 | epot = -69.7847294121264 | etot = -49.9334367075746 +423000 ekin = 7.25563872117268 | erot = 12.9714590209547 | epot = -70.1605344510344 | etot = -49.933436708907 +424000 ekin = 7.27613764930075 | erot = 13.156278523218 | epot = -70.365852881431 | etot = -49.9334367089123 +425000 ekin = 7.24240438623258 | erot = 13.2229033437548 | epot = -70.3987444377157 | etot = -49.9334367077283 +426000 ekin = 7.1610236603134 | erot = 13.1802284318378 | epot = -70.274688797818 | etot = -49.9334367056668 +427000 ekin = 7.04323569563879 | erot = 13.0453653110707 | epot = -70.0220377098745 | etot = -49.933436703165 +428000 ekin = 6.90252931709304 | erot = 12.8399447979796 | epot = -69.6759108156707 | etot = -49.9334367005981 +429000 ekin = 6.75380655237798 | erot = 12.5877583897248 | epot = -69.2750016367671 | etot = -49.9334366946643 +430000 ekin = 6.6364393161603 | erot = 12.3309009158262 | epot = -68.9007769264194 | etot = -49.9334366944329 +431000 ekin = 6.56250777539565 | erot = 12.0862249118006 | epot = -68.5821693817131 | etot = -49.9334366945168 +432000 ekin = 6.52775743984955 | erot = 11.8551418290255 | epot = -68.3163359638247 | etot = -49.9334366949496 +433000 ekin = 6.52644586081814 | erot = 11.6363446464843 | epot = -68.0962272029086 | etot = -49.9334366956061 +434000 ekin = 6.54730069025113 | erot = 11.4229959687972 | epot = -67.9037333576728 | etot = -49.9334366986245 +435000 ekin = 6.57899083359573 | erot = 11.2084874066967 | epot = -67.7209149390736 | etot = -49.9334366987812 +436000 ekin = 6.61931202197109 | erot = 10.9928671140437 | epot = -67.5456158350657 | etot = -49.933436699051 +437000 ekin = 6.66568526291443 | erot = 10.7754455556379 | epot = -67.3745675179576 | etot = -49.9334366994052 +438000 ekin = 6.71519766408806 | erot = 10.55506263558 | epot = -67.2036969994596 | etot = -49.9334366997915 +439000 ekin = 6.76486690072405 | erot = 10.3306264414359 | epot = -67.0289300422963 | etot = -49.9334367001363 +440000 ekin = 6.81204485681802 | erot = 10.1018252021595 | epot = -66.8473067593264 | etot = -49.9334367003489 +441000 ekin = 6.85494025857256 | erot = 9.86991417524009 | epot = -66.6582911341172 | etot = -49.9334367003046 +442000 ekin = 6.89316565874743 | erot = 9.63860472643772 | epot = -66.4652070851845 | etot = -49.9334366999993 +443000 ekin = 6.92830085528458 | erot = 9.41426089210094 | epot = -66.2759984467546 | etot = -49.9334366993691 +444000 ekin = 6.96427254046885 | erot = 9.20573448271319 | epot = -66.1034437216215 | etot = -49.9334366984394 +445000 ekin = 7.0073492958572 | erot = 9.02391831398476 | epot = -65.9647043071472 | etot = -49.9334366973052 +446000 ekin = 7.0656799429788 | erot = 8.88054940608633 | epot = -65.879666045204 | etot = -49.9334366961389 +447000 ekin = 7.14826938537586 | erot = 8.78650081535244 | epot = -65.8682068958953 | etot = -49.933436695167 +448000 ekin = 7.26342746668016 | erot = 8.74982299480011 | epot = -65.9466871561239 | etot = -49.9334366946436 +449000 ekin = 7.4168889378824 | erot = 8.77375650825312 | epot = -66.1240821409271 | etot = -49.9334366947916 +450000 ekin = 7.60996195055432 | erot = 8.85525305881733 | epot = -66.3986517051388 | etot = -49.9334366957672 +451000 ekin = 7.83859627200702 | erot = 8.98479300397757 | epot = -66.7568259732047 | etot = -49.9334366972201 +452000 ekin = 8.09534654891772 | erot = 9.14858392354098 | epot = -67.1773671722563 | etot = -49.9334366997976 +453000 ekin = 8.3650191223508 | erot = 9.32480175712275 | epot = -67.6232575823107 | etot = -49.9334367028371 +454000 ekin = 8.62787482253382 | erot = 9.48861390842429 | epot = -68.0499254368569 | etot = -49.9334367058988 +455000 ekin = 8.86318683153382 | erot = 9.61656796363553 | epot = -68.4131915036354 | etot = -49.933436708466 +456000 ekin = 9.0530142210923 | erot = 9.69069539967442 | epot = -68.6771463307981 | etot = -49.9334367100314 +457000 ekin = 9.18315881760057 | erot = 9.70061032940521 | epot = -68.8172058578152 | etot = -49.9334367108094 +458000 ekin = 9.24739083883971 | erot = 9.64764046613612 | epot = -68.8284680142412 | etot = -49.9334367092654 +459000 ekin = 9.25548953029249 | erot = 9.54869554439529 | epot = -68.73762178105 | etot = -49.9334367063622 +460000 ekin = 9.22729166751897 | erot = 9.43094677908273 | epot = -68.5916751492267 | etot = -49.933436702625 +461000 ekin = 9.18866313207254 | erot = 9.32746380429799 | epot = -68.4495636352095 | etot = -49.9334366988389 +462000 ekin = 9.16559319440856 | erot = 9.27112965792235 | epot = -68.3701595482315 | etot = -49.9334366959006 +463000 ekin = 9.17773873092181 | erot = 9.28803491832685 | epot = -68.3992103437024 | etot = -49.9334366944537 +464000 ekin = 9.23342197533264 | erot = 9.39218062502171 | epot = -68.5590392952248 | etot = -49.9334366948705 +465000 ekin = 9.32780582037917 | erot = 9.58246294341779 | epot = -68.8437054607598 | etot = -49.9334366969628 +466000 ekin = 9.44464021677508 | erot = 9.84368987462365 | epot = -69.2217667915182 | etot = -49.9334367001195 +467000 ekin = 9.56120377686489 | erot = 10.1507714878325 | epot = -69.645411968183 | etot = -49.9334367034856 +468000 ekin = 9.65468489578409 | erot = 10.475088662173 | epot = -70.0632102642112 | etot = -49.9334367062541 +469000 ekin = 9.70785696606057 | erot = 10.7910978191412 | epot = -70.4323914930672 | etot = -49.9334367078654 +470000 ekin = 9.71262212180743 | erot = 11.0813447197849 | epot = -70.7274035497351 | etot = -49.9334367081428 +471000 ekin = 9.67073883343365 | erot = 11.3387370682795 | epot = -70.9429126090209 | etot = -49.9334367073077 +472000 ekin = 9.59191180299258 | erot = 11.5659397722382 | epot = -71.0912882809175 | etot = -49.9334367056867 +473000 ekin = 9.49111612469352 | erot = 11.7727565997393 | epot = -71.1973094281946 | etot = -49.9334367037618 +474000 ekin = 9.38501610879041 | erot = 11.9729251611007 | epot = -71.2913779718146 | etot = -49.9334367019235 +475000 ekin = 9.28887232928698 | erot = 12.1810906679857 | epot = -71.4033996977514 | etot = -49.9334367004787 +476000 ekin = 9.2141310973565 | erot = 12.4104297277118 | epot = -71.5579975245851 | etot = -49.9334366995168 +477000 ekin = 9.16769186028445 | erot = 12.6713688994059 | epot = -71.7724974588023 | etot = -49.933436699112 +478000 ekin = 9.15149095804248 | erot = 12.9706692104284 | epot = -72.0555968677513 | etot = -49.9334366992804 +479000 ekin = 9.16265639587432 | erot = 13.3106560519735 | epot = -72.4067491478726 | etot = -49.9334367000247 +480000 ekin = 9.19406563258848 | erot = 13.6885767381103 | epot = -72.816079072012 | etot = -49.9334367013133 +481000 ekin = 9.23518145366876 | erot = 14.0963491431682 | epot = -73.2649672998759 | etot = -49.933436703039 +482000 ekin = 9.27324003575734 | erot = 14.5212080503177 | epot = -73.7278847910509 | etot = -49.9334367049758 +483000 ekin = 9.29487863763872 | erot = 14.9475327814571 | epot = -74.1758481259612 | etot = -49.9334367068654 +484000 ekin = 9.28813070972074 | erot = 15.3594466797976 | epot = -74.5810140977355 | etot = -49.9334367082172 +485000 ekin = 9.24449800629232 | erot = 15.7449638956732 | epot = -74.922898610809 | etot = -49.9334367088435 +486000 ekin = 9.16033951360244 | erot = 16.0979673631151 | epot = -75.1917435854229 | etot = -49.9334367087053 +487000 ekin = 9.03726433391164 | erot = 16.4183746409809 | epot = -75.3890756828753 | etot = -49.9334367079828 +488000 ekin = 8.88140769754063 | erot = 16.7103217583864 | epot = -75.5251661629216 | etot = -49.9334367069945 +489000 ekin = 8.70193103279663 | erot = 16.9791336192514 | epot = -75.6145013581086 | etot = -49.9334367060605 +490000 ekin = 8.50932564384251 | erot = 17.2283334636958 | epot = -75.6710958129435 | etot = -49.9334367054052 +491000 ekin = 8.31402797836484 | erot = 17.4577039708778 | epot = -75.705168654349 | etot = -49.9334367051063 +492000 ekin = 8.12558483921523 | erot = 17.6628124157096 | epot = -75.7218339600475 | etot = -49.9334367051227 +493000 ekin = 7.95231204430058 | erot = 17.835813360966 | epot = -75.72156211062 | etot = -49.9334367053535 +494000 ekin = 7.80119073598032 | erot = 17.9669524472962 | epot = -75.7015798889816 | etot = -49.9334367057051 +495000 ekin = 7.67769081997738 | erot = 18.0460778615069 | epot = -75.6572053876297 | etot = -49.9334367061454 +496000 ekin = 7.58531059410177 | erot = 18.0636363740619 | epot = -75.5823836748741 | etot = -49.9334367067103 +497000 ekin = 7.52485262515086 | erot = 18.0110549917982 | epot = -75.4693443244026 | etot = -49.9334367074536 +498000 ekin = 7.49373543821652 | erot = 17.8809293893866 | epot = -75.3081015357701 | etot = -49.933436708167 +499000 ekin = 7.48617782569716 | erot = 17.6689103471198 | epot = -75.088524881848 | etot = -49.933436709031 +500000 ekin = 7.49347216210887 | erot = 17.3741777344939 | epot = -74.801086606235 | etot = -49.9334367096322 +501000 ekin = 7.5053796995748 | erot = 17.0010883509583 | epot = -74.4399047601992 | etot = -49.9334367096662 +502000 ekin = 7.5124851361138 | erot = 16.5621897687566 | epot = -74.0081116137953 | etot = -49.9334367089248 +503000 ekin = 7.50819446610193 | erot = 16.0791838293638 | epot = -73.5208150028409 | etot = -49.9334367073752 +504000 ekin = 7.49011586231213 | erot = 15.581868306886 | epot = -73.0054208743659 | etot = -49.9334367051677 +505000 ekin = 7.46056991973154 | erot = 15.1049042921319 | epot = -72.4989109145295 | etot = -49.9334367026661 +506000 ekin = 7.42616688343037 | erot = 14.6834712564248 | epot = -72.0430748400018 | etot = -49.9334367001466 +507000 ekin = 7.39661274009595 | erot = 14.3486660366054 | epot = -71.6787154747788 | etot = -49.9334366980775 +508000 ekin = 7.38281606550075 | erot = 14.1223813055505 | epot = -71.4386340679509 | etot = -49.9334366968997 +509000 ekin = 7.39402992163552 | erot = 14.0119926346298 | epot = -71.3394592535268 | etot = -49.9334366972615 +510000 ekin = 7.4348791744325 | erot = 14.0064549706487 | epot = -71.3747708439909 | etot = -49.9334366989097 +511000 ekin = 7.50576717996981 | erot = 14.0784238743036 | epot = -71.5176277563004 | etot = -49.933436702027 +512000 ekin = 7.60119561213566 | erot = 14.1838211435082 | epot = -71.71845346191 | etot = -49.9334367062662 +513000 ekin = 7.71044568679074 | erot = 14.2667319446144 | epot = -71.9106143423507 | etot = -49.9334367109455 +514000 ekin = 7.8197874776503 | erot = 14.2680211759099 | epot = -72.0212453686592 | etot = -49.933436715099 +515000 ekin = 7.9159515092748 | erot = 14.1367309758411 | epot = -71.986119202766 | etot = -49.93343671765 +516000 ekin = 7.99023839625879 | erot = 13.8421209122757 | epot = -71.7657960262611 | etot = -49.9334367177266 +517000 ekin = 8.04205550959456 | erot = 13.3828818540722 | epot = -71.3583740786968 | etot = -49.9334367150301 +518000 ekin = 8.08036426889104 | erot = 12.7898538338779 | epot = -70.8036548128079 | etot = -49.933436710039 +519000 ekin = 8.12206393604654 | erot = 12.1205081665698 | epot = -70.1760088064841 | etot = -49.9334367038678 +520000 ekin = 8.18764894631014 | erot = 11.446875997564 | epot = -69.5679616417302 | etot = -49.9334366978561 +521000 ekin = 8.29566353774508 | erot = 10.8412363960475 | epot = -69.0703366269248 | etot = -49.9334366931322 +522000 ekin = 8.45774428963588 | erot = 10.3639645177985 | epot = -68.7551454978129 | etot = -49.9334366903786 +523000 ekin = 8.675470703323 | erot = 10.0559571764092 | epot = -68.6648645695377 | etot = -49.9334366898055 +524000 ekin = 8.93944864499587 | erot = 9.93579310864772 | epot = -68.8086784449005 | etot = -49.9334366912569 +525000 ekin = 9.23044472111655 | erot = 10.0004752134417 | epot = -69.1643566289133 | etot = -49.9334366943551 +526000 ekin = 9.52203491659237 | erot = 10.228330720636 | epot = -69.683802335846 | etot = -49.9334366986176 +527000 ekin = 9.78409599196242 | erot = 10.5829813009894 | epot = -70.300513996481 | etot = -49.9334367035292 +528000 ekin = 9.98654469598818 | erot = 11.0178490697343 | epot = -70.9378304742832 | etot = -49.9334367085607 +529000 ekin = 10.1029539602098 | erot = 11.4811633032952 | epot = -71.5175539766568 | etot = -49.9334367131518 +530000 ekin = 10.1138818471058 | erot = 11.9216268521084 | epot = -71.9689454159332 | etot = -49.933436716719 +531000 ekin = 10.009768376694 | erot = 12.2946121702168 | epot = -72.2378172656381 | etot = -49.9334367187274 +532000 ekin = 9.79306563783147 | erot = 12.5680717026784 | epot = -72.2945740593373 | etot = -49.9334367188274 +533000 ekin = 9.47905160964921 | erot = 12.7267270061902 | epot = -72.1392153328364 | etot = -49.9334367169971 +534000 ekin = 9.09480598117682 | erot = 12.7731458504392 | epot = -71.8013885452047 | etot = -49.9334367135886 +535000 ekin = 8.67621596360844 | erot = 12.7252467736192 | epot = -71.3348994464689 | etot = -49.9334367092412 +536000 ekin = 8.26347380203143 | erot = 12.611110006877 | epot = -70.8080205135961 | etot = -49.9334367046877 +537000 ekin = 7.8959905961466 | erot = 12.4628737027761 | epot = -70.2923009994975 | etot = -49.9334367005748 +538000 ekin = 7.60773288320374 | erot = 12.3114435936286 | epot = -69.852613174175 | etot = -49.9334366973427 +539000 ekin = 7.42371159255836 | erot = 12.1829376490116 | epot = -69.5400859367976 | etot = -49.9334366952277 +540000 ekin = 7.35791077730336 | erot = 12.0968490256517 | epot = -69.3881964972587 | etot = -49.9334366943036 +541000 ekin = 7.41256804389062 | erot = 12.0653576080878 | epot = -69.4113623465337 | etot = -49.9334366945552 +542000 ekin = 7.57853605047927 | erot = 12.0931906688322 | epot = -69.6051634152252 | etot = -49.9334366959138 +543000 ekin = 7.83646941918601 | erot = 12.1777647791037 | epot = -69.9476708965313 | etot = -49.9334366982416 +544000 ekin = 8.15871763046595 | erot = 12.3097728231561 | epot = -70.4019271549212 | etot = -49.9334367012991 +545000 ekin = 8.51194808028798 | erot = 12.4746658404529 | epot = -70.9200506254413 | etot = -49.9334367047004 +546000 ekin = 8.86055542994395 | erot = 12.6554193668289 | epot = -71.4494115046975 | etot = -49.9334367079246 +547000 ekin = 9.17075162004728 | erot = 12.8364725166905 | epot = -71.9406608471334 | etot = -49.9334367103957 +548000 ekin = 9.41490179015865 | erot = 13.0079503311565 | epot = -72.3562888329616 | etot = -49.9334367116464 +549000 ekin = 9.57534656747892 | erot = 13.1686979374621 | epot = -72.6774812164065 | etot = -49.9334367114655 +550000 ekin = 9.6468620904745 | erot = 13.3267810142959 | epot = -72.9070798147489 | etot = -49.9334367099785 +551000 ekin = 9.6371528675885 | erot = 13.497010971565 | epot = -73.0676005467578 | etot = -49.9334367076043 +552000 ekin = 9.56521103052548 | erot = 13.696204125115 | epot = -73.1948518605858 | etot = -49.9334367049453 +553000 ekin = 9.45778037488728 | erot = 13.9376030903989 | epot = -73.3288201679348 | etot = -49.9334367026486 +554000 ekin = 9.34444856533031 | erot = 14.2259329986005 | epot = -73.5038182652216 | etot = -49.9334367012908 +555000 ekin = 9.25213586060062 | erot = 14.5541873410933 | epot = -73.7397599029621 | etot = -49.9334367012682 +556000 ekin = 9.19999740115139 | erot = 14.902773179047 | epot = -74.0362072829086 | etot = -49.9334367027102 +557000 ekin = 9.19858106837153 | erot = 15.24186260026 | epot = -74.3738803738764 | etot = -49.9334367052449 +558000 ekin = 9.24425546361931 | erot = 15.5331606763114 | epot = -74.710852849054 | etot = -49.9334367091233 +559000 ekin = 9.31861665848668 | erot = 15.7359099531063 | epot = -74.9879633246597 | etot = -49.9334367130667 +560000 ekin = 9.39695059697467 | erot = 15.8150009570236 | epot = -75.1453882703886 | etot = -49.9334367163903 +561000 ekin = 9.45314011687707 | erot = 15.7467098709177 | epot = -75.1332867062887 | etot = -49.9334367184939 +562000 ekin = 9.4644325074614 | erot = 15.5232568985045 | epot = -74.9211261249237 | etot = -49.9334367189578 +563000 ekin = 9.41516469931819 | erot = 15.156724981701 | epot = -74.5053263981417 | etot = -49.9334367171225 +564000 ekin = 9.29889627205163 | erot = 14.6799119626611 | epot = -73.9122449488013 | etot = -49.9334367140885 +565000 ekin = 9.11880310142311 | erot = 14.1400031739786 | epot = -73.1922429851253 | etot = -49.9334367097237 +566000 ekin = 8.88664822041088 | erot = 13.5965040767949 | epot = -72.4165890017699 | etot = -49.9334367045641 +567000 ekin = 8.62095363300708 | erot = 13.1147978258941 | epot = -71.6691881581016 | etot = -49.9334366992005 +568000 ekin = 8.34502941992304 | erot = 12.7577046249506 | epot = -71.0361707402357 | etot = -49.9334366953621 +569000 ekin = 8.08308251281923 | erot = 12.5716587302871 | epot = -70.5881779351587 | etot = -49.9334366920524 +570000 ekin = 7.85931792271714 | erot = 12.5845592067235 | epot = -70.3773138202899 | etot = -49.9334366908492 +571000 ekin = 7.69515957552165 | erot = 12.7948834197191 | epot = -70.4234796877045 | etot = -49.9334366924637 +572000 ekin = 7.60396111749303 | erot = 13.1643540857624 | epot = -70.7017519004665 | etot = -49.9334366972111 +573000 ekin = 7.58730164860276 | erot = 13.6192730322753 | epot = -71.1400113849639 | etot = -49.9334367040858 +574000 ekin = 7.63520361164767 | erot = 14.0643105451696 | epot = -71.6329508681007 | etot = -49.9334367112835 +575000 ekin = 7.7308015611837 | erot = 14.4044632196782 | epot = -72.0687014976682 | etot = -49.9334367168064 +576000 ekin = 7.85689248444025 | erot = 14.5664691504238 | epot = -72.3567983546925 | etot = -49.9334367198285 +577000 ekin = 8.00091593742018 | erot = 14.5094673832396 | epot = -72.4438200407052 | etot = -49.9334367200454 +578000 ekin = 8.15665258272852 | erot = 14.2276209559902 | epot = -72.3177102567398 | etot = -49.9334367180211 +579000 ekin = 8.32306728067564 | erot = 13.7443245549445 | epot = -72.0008285502556 | etot = -49.9334367146355 +580000 ekin = 8.50340996053175 | erot = 13.1029754976368 | epot = -71.5398221683346 | etot = -49.9334367101661 +581000 ekin = 8.70208311707815 | erot = 12.3569061227601 | epot = -70.9924259463535 | etot = -49.9334367065152 +582000 ekin = 8.91777039453314 | erot = 11.5600287828855 | epot = -70.4112358806671 | etot = -49.9334367032485 +583000 ekin = 9.14731913961815 | erot = 10.7633073834542 | epot = -69.8440632236325 | etot = -49.9334367005601 +584000 ekin = 9.3857721081823 | erot = 10.0114551308676 | epot = -69.3306639376224 | etot = -49.9334366985725 +585000 ekin = 9.62647735601733 | erot = 9.34056459168138 | epot = -68.9004786450718 | etot = -49.9334366973731 +586000 ekin = 9.86132138678038 | erot = 8.77626879108137 | epot = -68.5710268748886 | etot = -49.9334366970268 +587000 ekin = 10.0810752649667 | erot = 8.3323562130503 | epot = -68.3468681755626 | etot = -49.9334366975456 +588000 ekin = 10.2759188426488 | erot = 8.01010405484645 | epot = -68.2194595963449 | etot = -49.9334366988497 +589000 ekin = 10.436242283354 | erot = 7.79886753310536 | epot = -68.1685465171737 | etot = -49.9334367007143 +590000 ekin = 10.553793739994 | erot = 7.67891225372246 | epot = -68.1661426964919 | etot = -49.9334367027754 +591000 ekin = 10.6230840083776 | erot = 7.62453842360011 | epot = -68.1810591364858 | etot = -49.9334367045081 +592000 ekin = 10.6427223550897 | erot = 7.61008622177964 | epot = -68.1862452824274 | etot = -49.9334367055581 +593000 ekin = 10.6162293457026 | erot = 7.6153063463023 | epot = -68.1649723976523 | etot = -49.9334367056474 +594000 ekin = 10.5518689631298 | erot = 7.6291186151185 | epot = -68.1144242830721 | etot = -49.9334367048238 +595000 ekin = 10.4613549146384 | erot = 7.65041575232207 | epot = -68.0452073703513 | etot = -49.9334367033908 +596000 ekin = 10.3577397595008 | erot = 7.68597457794039 | epot = -67.9771510392169 | etot = -49.9334367017757 +597000 ekin = 10.2530110984132 | erot = 7.74702054972167 | epot = -67.9334683485101 | etot = -49.9334367003752 +598000 ekin = 10.155839607293 | erot = 7.84502642240808 | epot = -67.9343027291996 | etot = -49.9334366994986 +599000 ekin = 10.071645676352 | erot = 7.98815266718876 | epot = -67.9932350425499 | etot = -49.9334366990092 +600000 ekin = 10.0026338980498 | erot = 8.18253713496056 | epot = -68.1186077320192 | etot = -49.9334366990089 +601000 ekin = 9.94654163032188 | erot = 8.4316149652901 | epot = -68.3115932943765 | etot = -49.9334366987646 +602000 ekin = 9.9021377201314 | erot = 8.7343430837155 | epot = -68.5699175034191 | etot = -49.9334366995722 +603000 ekin = 9.86461425676751 | erot = 9.08804689163901 | epot = -68.8860978487218 | etot = -49.9334367003152 +604000 ekin = 9.82582394713229 | erot = 9.49104521649029 | epot = -69.2503058645391 | etot = -49.9334367009165 +605000 ekin = 9.77966552472142 | erot = 9.94153338240772 | epot = -69.6546356085775 | etot = -49.9334367014483 +606000 ekin = 9.7222259251532 | erot = 10.436343641277 | epot = -70.0920062685874 | etot = -49.9334367021572 +607000 ekin = 9.65083110472607 | erot = 10.9682113934817 | epot = -70.5524792017342 | etot = -49.9334367035264 +608000 ekin = 9.56210695279502 | erot = 11.5218646669798 | epot = -71.0174083255813 | etot = -49.9334367058065 +609000 ekin = 9.44922522118175 | erot = 12.0704423054891 | epot = -71.4531042366253 | etot = -49.9334367099545 +610000 ekin = 9.30054046558592 | erot = 12.5719096406672 | epot = -71.8058868204232 | etot = -49.9334367141701 +611000 ekin = 9.09998277426936 | erot = 12.9832358345976 | epot = -72.0166553266489 | etot = -49.933436717782 +612000 ekin = 8.83381798261941 | erot = 13.2691152694542 | epot = -72.0363699714117 | etot = -49.9334367193381 +613000 ekin = 8.49783282733212 | erot = 13.4145896843968 | epot = -71.8458592296073 | etot = -49.9334367178784 +614000 ekin = 8.10282385729063 | erot = 13.4329804231055 | epot = -71.4692409938747 | etot = -49.9334367134786 +615000 ekin = 7.6754843053033 | erot = 13.3639670455377 | epot = -70.9728880580651 | etot = -49.9334367072241 +616000 ekin = 7.25407898483605 | erot = 13.2628400894521 | epot = -70.4503557749191 | etot = -49.9334367006309 +617000 ekin = 6.88089060450539 | erot = 13.1866181608022 | epot = -70.0009454603096 | etot = -49.9334366950021 +618000 ekin = 6.59435266200065 | erot = 13.1829361442061 | epot = -69.710725497309 | etot = -49.9334366911023 +619000 ekin = 6.42302569831928 | erot = 13.284295457854 | epot = -69.6407578453659 | etot = -49.9334366891927 +620000 ekin = 6.38233280989394 | erot = 13.5068914943409 | epot = -69.8226609933189 | etot = -49.933436689084 +621000 ekin = 6.47407410490947 | erot = 13.8532244873708 | epot = -70.2607352827226 | etot = -49.9334366904423 +622000 ekin = 6.6882328973603 | erot = 14.3148945805657 | epot = -70.9365641707862 | etot = -49.9334366928603 +623000 ekin = 7.00613993436046 | erot = 14.8751185925638 | epot = -71.8146952230787 | etot = -49.9334366961545 +624000 ekin = 7.40369975393462 | erot = 15.5093236026483 | epot = -72.8464600566424 | etot = -49.9334367000594 +625000 ekin = 7.85341892233954 | erot = 16.1852180464027 | epot = -73.9720736736374 | etot = -49.9334367048952 +626000 ekin = 8.324719146602 | erot = 16.8599319289495 | epot = -75.1180877864706 | etot = -49.9334367109191 +627000 ekin = 8.78345982137352 | erot = 17.4776172005369 | epot = -76.1945137398586 | etot = -49.9334367179482 +628000 ekin = 9.19295493488487 | erot = 17.9720241171043 | epot = -77.0984157768825 | etot = -49.9334367248933 +629000 ekin = 9.51863748538358 | erot = 18.2775776956347 | epot = -77.7296519108779 | etot = -49.9334367298596 +630000 ekin = 9.73601789214728 | erot = 18.3475811088435 | epot = -78.0170357280286 | etot = -49.9334367270378 +631000 ekin = 9.84717031282253 | erot = 18.1774007976277 | epot = -77.9580078352772 | etot = -49.933436724827 +632000 ekin = 9.86514165731601 | erot = 17.7977961669757 | epot = -77.5963745438562 | etot = -49.9334367195645 +633000 ekin = 9.80741211214886 | erot = 17.262632153246 | epot = -77.0034809785188 | etot = -49.9334367131239 +634000 ekin = 9.69704834099391 | erot = 16.6375206672738 | epot = -76.2680057155986 | etot = -49.9334367073309 +635000 ekin = 9.55480062387112 | erot = 15.9824182746176 | epot = -75.4706556016888 | etot = -49.9334367032001 +636000 ekin = 9.3944337691337 | erot = 15.3418801348258 | epot = -74.6697506047724 | etot = -49.9334367008129 +637000 ekin = 9.2220720857669 | erot = 14.7441119802455 | epot = -73.8996207656773 | etot = -49.9334366996649 +638000 ekin = 9.03836092901136 | erot = 14.2055872727831 | epot = -73.1773849008786 | etot = -49.9334366990841 +639000 ekin = 8.8417163270111 | erot = 13.7372137345065 | epot = -72.5123667600205 | etot = -49.9334366985029 +640000 ekin = 8.63137043880964 | erot = 13.34938465084 | epot = -71.9141917872224 | etot = -49.9334366975728 +641000 ekin = 8.40954916880358 | erot = 13.0548513789323 | epot = -71.3978372439143 | etot = -49.9334366961784 +642000 ekin = 8.18255898210743 | erot = 12.8693803232219 | epot = -70.9853759997273 | etot = -49.933436694398 +643000 ekin = 7.96078880311479 | erot = 12.8106076124048 | epot = -70.7048331079812 | etot = -49.9334366924617 +644000 ekin = 7.75858397895701 | erot = 12.895046023422 | epot = -70.5870666931113 | etot = -49.9334366907323 +645000 ekin = 7.59153605359928 | erot = 13.1346881329343 | epot = -70.659660876219 | etot = -49.9334366896854 +646000 ekin = 7.4714219313018 | erot = 13.5357483886256 | epot = -70.9406070095256 | etot = -49.9334366895982 +647000 ekin = 7.40688255499808 | erot = 14.093807462216 | epot = -71.434126708072 | etot = -49.9334366908579 +648000 ekin = 7.3947726179394 | erot = 14.7853448582919 | epot = -72.1135541746406 | etot = -49.9334366984093 +649000 ekin = 7.41215148581707 | erot = 15.5579695689084 | epot = -72.9035577588663 | etot = -49.9334367041409 +650000 ekin = 7.43748369398846 | erot = 16.3522656883817 | epot = -73.723186092836 | etot = -49.9334367104659 +651000 ekin = 7.44712966941582 | erot = 17.1032791639477 | epot = -74.4838455493625 | etot = -49.933436715999 +652000 ekin = 7.42218365700039 | erot = 17.7519733432208 | epot = -75.1075937196659 | etot = -49.9334367194447 +653000 ekin = 7.35498154076254 | erot = 18.256631588447 | epot = -75.5450498494313 | etot = -49.9334367202218 +654000 ekin = 7.2517712716901 | erot = 18.598343368647 | epot = -75.7835513590574 | etot = -49.9334367187203 +655000 ekin = 7.13014467414996 | erot = 18.7785589482672 | epot = -75.8421403383857 | etot = -49.9334367159685 +656000 ekin = 7.01280585603195 | erot = 18.811498691348 | epot = -75.7577412603866 | etot = -49.9334367130066 +657000 ekin = 6.92098821809362 | erot = 18.7164621309898 | epot = -75.5708870595303 | etot = -49.933436710447 +658000 ekin = 6.87020252984082 | erot = 18.5133762498954 | epot = -75.3170154881713 | etot = -49.9334367084351 +659000 ekin = 6.86904868061524 | erot = 18.221622832328 | epot = -75.024108219808 | etot = -49.9334367068648 +660000 ekin = 6.9202440611907 | erot = 17.8601865760474 | epot = -74.7138673428541 | etot = -49.933436705616 +661000 ekin = 7.02250789851937 | erot = 17.4471787302428 | epot = -74.4031233334707 | etot = -49.9334367047086 +662000 ekin = 7.1721656622903 | erot = 16.9978194560425 | epot = -74.1034218226649 | etot = -49.9334367043321 +663000 ekin = 7.36379572134484 | erot = 16.5210347162929 | epot = -73.8182671424275 | etot = -49.9334367047897 +664000 ekin = 7.58974310926842 | erot = 16.015745821036 | epot = -73.5389256366374 | etot = -49.933436706333 +665000 ekin = 7.83889852379622 | erot = 15.4688426540646 | epot = -73.2411778867683 | etot = -49.9334367089075 +666000 ekin = 8.09569815914898 | erot = 14.8574040047694 | epot = -72.8865388758488 | etot = -49.9334367119304 +667000 ekin = 8.34047460991551 | erot = 14.1568873291622 | epot = -72.4307986534121 | etot = -49.9334367143344 +668000 ekin = 8.55167804704053 | erot = 13.3539231505273 | epot = -71.8390379125769 | etot = -49.9334367150091 +669000 ekin = 8.70925293287445 | erot = 12.4582854453855 | epot = -71.1009750916909 | etot = -49.933436713431 +670000 ekin = 8.79758177059704 | erot = 11.5072080473696 | epot = -70.2382265279456 | etot = -49.933436709979 +671000 ekin = 8.806829701508 | erot = 10.5590297335602 | epot = -69.2992961407165 | etot = -49.9334367056483 +672000 ekin = 8.73288275171984 | erot = 9.67972128063836 | epot = -68.3460407337836 | etot = -49.9334367014254 +673000 ekin = 8.57696192212147 | erot = 8.92953158876448 | epot = -67.4399302087297 | etot = -49.9334366978437 +674000 ekin = 8.34564071467256 | erot = 8.35517289115185 | epot = -66.6342503007804 | etot = -49.933436694956 +675000 ekin = 8.05103177970298 | erot = 7.98833216293152 | epot = -65.9728006352283 | etot = -49.9334366925938 +676000 ekin = 7.7104008201603 | erot = 7.84792602077389 | epot = -65.4917635315679 | etot = -49.9334366906337 +677000 ekin = 7.34474807581417 | erot = 7.94294820989321 | epot = -65.2211329748236 | etot = -49.9334366891162 +678000 ekin = 6.97652326988432 | erot = 8.273959425869 | epot = -65.1839193839974 | etot = -49.9334366882441 +679000 ekin = 6.62703502456099 | erot = 8.8326449186269 | epot = -65.3931166315143 | etot = -49.9334366883265 +680000 ekin = 6.31408234083374 | erot = 9.59961963416757 | epot = -65.847138664739 | etot = -49.9334366897377 +681000 ekin = 6.05007024097138 | erot = 10.5409249737469 | epot = -66.5244319075782 | etot = -49.9334366928599 +682000 ekin = 5.84069686117359 | erot = 11.6040232368198 | epot = -67.3781567959513 | etot = -49.9334366979579 +683000 ekin = 5.68441215099936 | erot = 12.7150399583984 | epot = -68.3328888143209 | etot = -49.9334367049231 +684000 ekin = 5.57317083691089 | erot = 13.7803400926936 | epot = -69.2869476425548 | etot = -49.9334367129503 +685000 ekin = 5.49512330343633 | erot = 14.6959075814906 | epot = -70.1244676053778 | etot = -49.9334367204509 +686000 ekin = 5.43923671977557 | erot = 15.3654260750359 | epot = -70.7380995202957 | etot = -49.9334367254842 +687000 ekin = 5.4003758453289 | erot = 15.7221888728928 | epot = -71.0560014449076 | etot = -49.9334367266859 +688000 ekin = 5.38224990758936 | erot = 15.744983026696 | epot = -71.0606696583123 | etot = -49.9334367240269 +689000 ekin = 5.39639776099312 | erot = 15.4596385605578 | epot = -70.7894730403118 | etot = -49.9334367187609 +690000 ekin = 5.45787871144207 | erot = 14.9262956796592 | epot = -70.3176111037086 | etot = -49.9334367126074 +691000 ekin = 5.58031564629653 | erot = 14.2204427974029 | epot = -69.7341951506146 | etot = -49.9334367069152 +692000 ekin = 5.77268021078934 | erot = 13.4168709007514 | epot = -69.1229878130452 | etot = -49.9334367015044 +693000 ekin = 6.03848572893413 | erot = 12.5833910056357 | epot = -68.5553134330701 | etot = -49.9334366985003 +694000 ekin = 6.37471136529004 | erot = 11.7714633111127 | epot = -68.0796113729147 | etot = -49.933436696512 +695000 ekin = 6.77415007797664 | erot = 11.0181330989382 | epot = -67.7257198722996 | etot = -49.9334366953848 +696000 ekin = 7.22672456210878 | erot = 10.3500991256303 | epot = -67.5102603827706 | etot = -49.9334366950315 +697000 ekin = 7.71965128610211 | erot = 9.78480932550617 | epot = -67.4378973070206 | etot = -49.9334366954123 +698000 ekin = 8.23736470679943 | erot = 9.33123654404228 | epot = -67.5020379473337 | etot = -49.933436696492 +699000 ekin = 8.76153382981944 | erot = 8.99061023090674 | epot = -67.6855807589161 | etot = -49.9334366981899 +700000 ekin = 9.2715215974341 | erot = 8.75737705398687 | epot = -67.962335351764 | etot = -49.933436700343 +701000 ekin = 9.74214098374746 | erot = 8.61946007694512 | epot = -68.2950377641907 | etot = -49.9334367034981 +702000 ekin = 10.1452112687015 | erot = 8.55928312120505 | epot = -68.6379310960394 | etot = -49.9334367061329 +703000 ekin = 10.4587930030361 | erot = 8.55974434414932 | epot = -68.9519740551977 | etot = -49.9334367080123 +704000 ekin = 10.6678411441203 | erot = 8.60820420723839 | epot = -69.2094820600658 | etot = -49.9334367087071 +705000 ekin = 10.7665498374596 | erot = 8.70023426604803 | epot = -69.4002208115681 | etot = -49.9334367080605 +706000 ekin = 10.7588048076212 | erot = 8.84126944064561 | epot = -69.5335109545564 | etot = -49.9334367062896 +707000 ekin = 10.6564483688995 | erot = 9.04518277440377 | epot = -69.6350678472186 | etot = -49.9334367039153 +708000 ekin = 10.4759748100134 | erot = 9.33018435423022 | epot = -69.7395958657862 | etot = -49.9334367015426 +709000 ekin = 10.2349383723162 | erot = 9.71377701816848 | epot = -69.8821520901019 | etot = -49.9334366996172 +710000 ekin = 9.94939019034938 | erot = 10.2088106032918 | epot = -70.0916374919401 | etot = -49.9334366982989 +711000 ekin = 9.63303801869973 | erot = 10.8217465783858 | epot = -70.388221294592 | etot = -49.9334366975064 +712000 ekin = 9.2979059702487 | erot = 11.5527669206084 | epot = -70.7841095879486 | etot = -49.9334366970915 +713000 ekin = 8.95557547299259 | erot = 12.3963504873229 | epot = -71.2853626573237 | etot = -49.9334366970082 +714000 ekin = 8.617973595347 | erot = 13.3409900929415 | epot = -71.8924003856787 | etot = -49.9334366973902 +715000 ekin = 8.29712952353144 | erot = 14.3676387566984 | epot = -72.5982049787211 | etot = -49.9334366984912 +716000 ekin = 8.00398725900128 | erot = 15.4475133380728 | epot = -73.3849372976347 | etot = -49.9334367005607 +717000 ekin = 7.74683519043469 | erot = 16.5404526855597 | epot = -74.2207245796401 | etot = -49.9334367036457 +718000 ekin = 7.52982507900723 | erot = 17.5950557079123 | epot = -75.0583174948218 | etot = -49.9334367079023 +719000 ekin = 7.35243516423642 | erot = 18.5497013195426 | epot = -75.8355731964305 | etot = -49.9334367126514 +720000 ekin = 7.21118318121855 | erot = 19.3392479278478 | epot = -76.4838678262561 | etot = -49.9334367171898 +721000 ekin = 7.10169759026176 | erot = 19.9036057067636 | epot = -76.9387400178502 | etot = -49.9334367208248 +722000 ekin = 7.02044686322979 | erot = 20.1972584111814 | epot = -77.1511419967982 | etot = -49.933436722387 +723000 ekin = 6.96887965469435 | erot = 20.1990914031759 | epot = -77.1014077792607 | etot = -49.9334367213905 +724000 ekin = 6.95516719908128 | erot = 19.9185959405088 | epot = -76.8071998575259 | etot = -49.9334367179358 +725000 ekin = 6.99328744836862 | erot = 19.3950419519746 | epot = -76.32176611311 | etot = -49.9334367127668 +726000 ekin = 7.09984572443388 | erot = 18.6900231615959 | epot = -75.7233055929846 | etot = -49.9334367069548 +727000 ekin = 7.28975977557264 | erot = 17.8763690647887 | epot = -75.0995655418772 | etot = -49.9334367015159 +728000 ekin = 7.57226569432855 | erot = 17.027291264949 | epot = -74.5329936564447 | etot = -49.9334366971671 +729000 ekin = 7.94819326112271 | erot = 16.2083660373957 | epot = -74.0899959927799 | etot = -49.9334366942615 +730000 ekin = 8.40885783994521 | erot = 15.4730324365404 | epot = -73.8153269693346 | etot = -49.933436692849 +731000 ekin = 8.93653983578192 | erot = 14.8609748013039 | epot = -73.7309513298607 | etot = -49.9334366927749 +732000 ekin = 9.50625303498499 | erot = 14.398295254732 | epot = -73.8379849835087 | etot = -49.9334366937918 +733000 ekin = 10.0882454137722 | erot = 14.0984617273564 | epot = -74.1201438367855 | etot = -49.9334366956568 +734000 ekin = 10.6505846051446 | erot = 13.9633900358324 | epot = -74.5474113391439 | etot = -49.933436698167 +735000 ekin = 11.1614098847907 | erot = 13.9845407949562 | epot = -75.0793873808749 | etot = -49.9334367011279 +736000 ekin = 11.5908641046552 | erot = 14.1443786489366 | epot = -75.668679457882 | etot = -49.9334367042901 +737000 ekin = 11.9130268000472 | erot = 14.4186949532956 | epot = -76.2651584606395 | etot = -49.9334367072967 +738000 ekin = 12.1081074329298 | erot = 14.7799937728837 | epot = -76.8215379155438 | etot = -49.9334367097304 +739000 ekin = 12.1647528301792 | erot = 15.2014921459777 | epot = -77.299681687379 | etot = -49.933436711222 +740000 ekin = 12.0818547626869 | erot = 15.6606440165028 | epot = -77.6759354907942 | etot = -49.9334367116045 +741000 ekin = 11.8690601672769 | erot = 16.1409035861964 | epot = -77.9434004644811 | etot = -49.9334367110078 +742000 ekin = 11.5454682619335 | erot = 16.6309355139422 | epot = -78.109840485719 | etot = -49.9334367098433 +743000 ekin = 11.1366225376696 | erot = 17.1214741633598 | epot = -78.1915334096987 | etot = -49.9334367086694 +744000 ekin = 10.6705301540866 | erot = 17.6010237793427 | epot = -78.2049906414304 | etot = -49.9334367080012 +745000 ekin = 10.1737520695959 | erot = 18.052092950075 | epot = -78.1592817278147 | etot = -49.9334367081438 +746000 ekin = 9.6685013127403 | erot = 18.4494857322339 | epot = -78.0514237540745 | etot = -49.9334367091003 +747000 ekin = 9.17126973076506 | erot = 18.7614465755014 | epot = -77.8661530168527 | etot = -49.9334367105863 +748000 ekin = 8.69297393764094 | erot = 18.953728130683 | epot = -77.5801387804948 | etot = -49.9334367121709 +749000 ekin = 8.24016858931027 | erot = 18.9943262077066 | epot = -77.1679315103983 | etot = -49.9334367133814 +750000 ekin = 7.81665899712657 | erot = 18.8585564743736 | epot = -76.6086521854012 | etot = -49.9334367139011 +751000 ekin = 7.42490357418608 | erot = 18.5327488588056 | epot = -75.891089146604 | etot = -49.9334367136123 +752000 ekin = 7.06688992057231 | erot = 18.0154570969018 | epot = -75.0157837300385 | etot = -49.9334367125643 +753000 ekin = 6.744505124284 | erot = 17.3167499794558 | epot = -73.9946918146284 | etot = -49.9334367108887 +754000 ekin = 6.45964482993023 | erot = 16.456483060898 | epot = -72.8495645995444 | etot = -49.9334367087162 +755000 ekin = 6.21433593468652 | erot = 15.4623891983238 | epot = -71.6101618391579 | etot = -49.9334367061475 +756000 ekin = 6.01102239399577 | erot = 14.3683296041341 | epot = -70.3127887013935 | etot = -49.9334367032637 +757000 ekin = 5.85298993013194 | erot = 13.2131589078038 | epot = -68.999585537915 | etot = -49.9334366999792 +758000 ekin = 5.74477587284935 | erot = 12.0391225468939 | epot = -67.7173351163856 | etot = -49.9334366966423 +759000 ekin = 5.69192064864643 | erot = 10.8875839734322 | epot = -66.5129413157298 | etot = -49.9334366936513 +760000 ekin = 5.7011745396041 | erot = 9.79576401849851 | epot = -65.4303752490455 | etot = -49.9334366909429 +761000 ekin = 5.78056045511594 | erot = 8.79564789186458 | epot = -64.50964503564 | etot = -49.9334366886595 +762000 ekin = 5.93878225215652 | erot = 7.91237636455522 | epot = -63.7845953036168 | etot = -49.9334366869051 +763000 ekin = 6.18436172780979 | erot = 7.16346434501524 | epot = -63.2812627585723 | etot = -49.9334366857473 +764000 ekin = 6.52454675169063 | erot = 6.55876560277926 | epot = -63.0167490397062 | etot = -49.9334366852363 +765000 ekin = 6.96404799964301 | erot = 6.10094289751422 | epot = -62.9984275825647 | etot = -49.9334366854075 +766000 ekin = 7.50369090335682 | erot = 5.78618752604388 | epot = -63.2233151157002 | etot = -49.9334366862995 +767000 ekin = 8.13911242252144 | erot = 5.60500996894259 | epot = -63.6775590794025 | etot = -49.9334366879384 +768000 ekin = 8.85968786592072 | erot = 5.54304366990311 | epot = -64.3361682261375 | etot = -49.9334366903137 +769000 ekin = 9.64793234063518 | erot = 5.58192554387106 | epot = -65.163294577859 | etot = -49.9334366933527 +770000 ekin = 10.4796582497402 | erot = 5.70040197416269 | epot = -66.1134969207945 | etot = -49.9334366968916 +771000 ekin = 11.3236336972485 | erot = 5.87607544107288 | epot = -67.1331458396591 | etot = -49.9334367013377 +772000 ekin = 12.1386957385345 | erot = 6.08706480596381 | epot = -68.1591972498816 | etot = -49.9334367053833 +773000 ekin = 12.8870213668668 | erot = 6.31151513691576 | epot = -69.1319732127323 | etot = -49.9334367089498 +774000 ekin = 13.5351523878613 | erot = 6.53122680630184 | epot = -69.9998159058268 | etot = -49.9334367116636 +775000 ekin = 14.0571973920993 | erot = 6.73342010746164 | epot = -70.7240542128492 | etot = -49.9334367132882 +776000 ekin = 14.4375527090118 | erot = 6.91134875336251 | epot = -71.2823381761708 | etot = -49.9334367137965 +777000 ekin = 14.6717866848274 | erot = 7.06376577929917 | epot = -71.6689891775052 | etot = -49.9334367133787 +778000 ekin = 14.7653808590857 | erot = 7.19344155377075 | epot = -71.8922591252416 | etot = -49.9334367123852 +779000 ekin = 14.730693855013 | erot = 7.30529771885497 | epot = -71.9694282850543 | etot = -49.9334367111863 +780000 ekin = 14.5832545302354 | erot = 7.40496111443451 | epot = -71.9216523546833 | etot = -49.9334367100134 +781000 ekin = 14.3388697346797 | erot = 7.49845716245022 | epot = -71.7707636059834 | etot = -49.9334367088535 +782000 ekin = 14.012632236989 | erot = 7.59321586742884 | epot = -71.5392848119177 | etot = -49.9334367074999 +783000 ekin = 13.6198123290852 | erot = 7.69972925708741 | epot = -71.2529782919019 | etot = -49.9334367057293 +784000 ekin = 13.1775031485212 | erot = 7.83255954691441 | epot = -70.9434993989344 | etot = -49.9334367034988 +785000 ekin = 12.7055342140841 | erot = 8.00936494240152 | epot = -70.648335857571 | etot = -49.9334367010853 +786000 ekin = 12.2248371391007 | erot = 8.24851507754314 | epot = -70.4067889156156 | etot = -49.9334366989718 +787000 ekin = 11.7555342913329 | erot = 8.56369046309548 | epot = -70.2526614521278 | etot = -49.9334366976994 +788000 ekin = 11.3126236422298 | erot = 8.96026774265187 | epot = -70.2063280824941 | etot = -49.9334366976124 +789000 ekin = 10.9031119972051 | erot = 9.43314525738494 | epot = -70.269693953305 | etot = -49.9334366987149 +790000 ekin = 10.5250635297466 | erot = 9.9675348458216 | epot = -70.4260350762463 | etot = -49.9334367006781 +791000 ekin = 10.1691331640835 | erot = 10.5422631476455 | epot = -70.6448330147032 | etot = -49.9334367029742 +792000 ekin = 9.82205839233272 | erot = 11.1341190394736 | epot = -70.889614136888 | etot = -49.9334367050817 +793000 ekin = 9.47084478061163 | erot = 11.7217151487463 | epot = -71.1259966359825 | etot = -49.9334367066245 +794000 ekin = 9.10632235966735 | erot = 12.2880425704295 | epot = -71.3278016375495 | etot = -49.9334367074527 +795000 ekin = 8.72525787161047 | erot = 12.8212831283708 | epot = -71.4799777074429 | etot = -49.9334367074616 +796000 ekin = 8.33088740352323 | erot = 13.3158307221971 | epot = -71.5801548324682 | etot = -49.9334367067479 +797000 ekin = 7.93221366070309 | erot = 13.7725019330702 | epot = -71.6381522992101 | etot = -49.9334367054368 +798000 ekin = 7.54257513537372 | erot = 14.1976537465394 | epot = -71.6736655856302 | etot = -49.9334367037171 +799000 ekin = 7.17781194150715 | erot = 14.6018729765565 | epot = -71.7131216199341 | etot = -49.9334367018705 +800000 ekin = 6.85418083665888 | erot = 14.9975945327312 | epot = -71.7852120695712 | etot = -49.9334367001811 +801000 ekin = 6.58592787556476 | erot = 15.3953862375861 | epot = -71.9147508125572 | etot = -49.9334366994063 +802000 ekin = 6.38182484891886 | erot = 15.7994624725331 | epot = -72.1147240206144 | etot = -49.9334366991624 +803000 ekin = 6.24578962491507 | erot = 16.2061575172937 | epot = -72.3853838428568 | etot = -49.933436700648 +804000 ekin = 6.17330996103834 | erot = 16.5988082575579 | epot = -72.705554922415 | etot = -49.9334367038188 +805000 ekin = 6.15098228402561 | erot = 16.9456603306619 | epot = -73.0300793226669 | etot = -49.9334367079793 +806000 ekin = 6.15947173672835 | erot = 17.204465643924 | epot = -73.2973740932042 | etot = -49.9334367125519 +807000 ekin = 6.17750077526089 | erot = 17.3287749580178 | epot = -73.4397124498275 | etot = -49.9334367165488 +808000 ekin = 6.18647751295405 | erot = 17.2774290380355 | epot = -73.3973432699773 | etot = -49.9334367189878 +809000 ekin = 6.17461069446069 | erot = 17.0246492195491 | epot = -73.1326966332165 | etot = -49.9334367192067 +810000 ekin = 6.13919982879456 | erot = 16.5673936172911 | epot = -72.6400301631896 | etot = -49.933436717104 +811000 ekin = 6.08590405422783 | erot = 15.9262499108383 | epot = -71.9455906783194 | etot = -49.9334367132534 +812000 ekin = 6.02727840079 | erot = 15.1427857222595 | epot = -71.1035008312158 | etot = -49.9334367081663 +813000 ekin = 5.97994559138709 | erot = 14.2732350592946 | epot = -70.1866173535962 | etot = -49.9334367029146 +814000 ekin = 5.96019407075526 | erot = 13.3776408789709 | epot = -69.2712716479184 | etot = -49.9334366981922 +815000 ekin = 5.98147951144783 | erot = 12.5120766101507 | epot = -68.4269928159851 | etot = -49.9334366943865 +816000 ekin = 6.05315781455285 | erot = 11.7238262965607 | epot = -67.710420802737 | etot = -49.9334366916234 +817000 ekin = 6.18015071648599 | erot = 11.0493436793551 | epot = -67.1629310857236 | etot = -49.9334366898825 +818000 ekin = 6.3634320933152 | erot = 10.5142840563038 | epot = -66.8111528386133 | etot = -49.9334366889943 +819000 ekin = 6.60007567205162 | erot = 10.1338232847715 | epot = -66.6673356460786 | etot = -49.9334366892555 +820000 ekin = 6.88150211743858 | erot = 9.91159836404286 | epot = -66.7265371718921 | etot = -49.9334366904106 +821000 ekin = 7.19506666882379 | erot = 9.84129146074887 | epot = -66.969794821999 | etot = -49.9334366924264 +822000 ekin = 7.52435980178613 | erot = 9.90716288825253 | epot = -67.3649593852532 | etot = -49.9334366952145 +823000 ekin = 7.84992228277147 | erot = 10.0851600965204 | epot = -67.8685190771807 | etot = -49.9334366978889 +824000 ekin = 8.15279302392839 | erot = 10.3470779179228 | epot = -68.4333076432256 | etot = -49.9334367013745 +825000 ekin = 8.41311666021598 | erot = 10.6607446583175 | epot = -69.0072980232389 | etot = -49.9334367047055 +826000 ekin = 8.61249186814264 | erot = 10.9940344469789 | epot = -69.5399630224921 | etot = -49.9334367073706 +827000 ekin = 8.73743000150763 | erot = 11.3203117200469 | epot = -69.9911784304707 | etot = -49.9334367089162 +828000 ekin = 8.78189553875811 | erot = 11.6226054161918 | epot = -70.3379376640229 | etot = -49.933436709073 +829000 ekin = 8.7490083554955 | erot = 11.8958537707843 | epot = -70.5782988341314 | etot = -49.9334367078516 +830000 ekin = 8.65139592842453 | erot = 12.1464179476435 | epot = -70.7312505816181 | etot = -49.93343670555 +831000 ekin = 8.5049427767622 | erot = 12.3857635082366 | epot = -70.824142989187 | etot = -49.9334367041882 +832000 ekin = 8.32916055642671 | erot = 12.6288888017249 | epot = -70.8914860593735 | etot = -49.9334367012219 +833000 ekin = 8.15183535333848 | erot = 12.8934079010539 | epot = -70.9786799532708 | etot = -49.9334366988784 +834000 ekin = 7.99907278376575 | erot = 13.1899071858843 | epot = -71.1224166672267 | etot = -49.9334366975767 +835000 ekin = 7.8918783520446 | erot = 13.51888698887 | epot = -71.3442020384175 | etot = -49.9334366975029 +836000 ekin = 7.84388537229555 | erot = 13.8699943193951 | epot = -71.6473163903007 | etot = -49.9334366986101 +837000 ekin = 7.86044932601213 | erot = 14.2233719535747 | epot = -72.0172579802332 | etot = -49.9334367006464 +838000 ekin = 7.93910809383378 | erot = 14.5528008610184 | epot = -72.425345658041 | etot = -49.9334367031888 +839000 ekin = 8.07122306537679 | erot = 14.8302605050415 | epot = -72.8349202761183 | etot = -49.9334367057 +840000 ekin = 8.2444655423568 | erot = 15.0313446268275 | epot = -73.2092468768182 | etot = -49.9334367076339 +841000 ekin = 8.44565195528976 | erot = 15.1405292660009 | epot = -73.5196179298625 | etot = -49.9334367085719 +842000 ekin = 8.66328937904598 | erot = 15.1548179227718 | epot = -73.7515440101925 | etot = -49.9334367083748 +843000 ekin = 8.8892070628438 | erot = 15.0843018299111 | epot = -73.9069456000073 | etot = -49.9334367072525 +844000 ekin = 9.11892160102442 | erot = 14.9490168365956 | epot = -74.0013751433164 | etot = -49.9334367056964 +845000 ekin = 9.35084016236178 | erot = 14.7729101070013 | epot = -74.05718697366 | etot = -49.9334367042969 +846000 ekin = 9.58480624612782 | erot = 14.5769727649397 | epot = -74.0952157145914 | etot = -49.9334367035239 +847000 ekin = 9.82062376128124 | erot = 14.3739562460594 | epot = -74.1280167109161 | etot = -49.9334367035755 +848000 ekin = 10.0570459043257 | erot = 14.1664338893076 | epot = -74.156916497965 | etot = -49.9334367043317 +849000 ekin = 10.2914310227017 | erot = 13.9486330728702 | epot = -74.1735008010071 | etot = -49.9334367054352 +850000 ekin = 10.5200017142957 | erot = 13.7110119886428 | epot = -74.1644504093987 | etot = -49.9334367064603 +851000 ekin = 10.7384803462379 | erot = 13.4455029516737 | epot = -74.1174200050005 | etot = -49.9334367070889 +852000 ekin = 10.9428323033991 | erot = 13.1491363437732 | epot = -74.0254053544163 | etot = -49.933436707244 +853000 ekin = 11.1299150793994 | erot = 12.8245768790877 | epot = -73.8879286655677 | etot = -49.9334367070806 +854000 ekin = 11.2979634933129 | erot = 12.4776173943457 | epot = -73.7090175945331 | etot = -49.9334367068744 +855000 ekin = 11.446963766283 | erot = 12.1131194462544 | epot = -73.4935199194024 | etot = -49.933436706865 +856000 ekin = 11.5790087133663 | erot = 11.7315500677249 | epot = -73.2439954882093 | etot = -49.9334367071181 +857000 ekin = 11.6987080002491 | erot = 11.3281299269516 | epot = -72.9602746334633 | etot = -49.9334367062627 +858000 ekin = 11.8142530286861 | erot = 10.901031121527 | epot = -72.6487208569823 | etot = -49.9334367067692 +859000 ekin = 11.9332104303187 | erot = 10.4445616968173 | epot = -72.3112088339654 | etot = -49.9334367068294 +860000 ekin = 12.0636090868394 | erot = 9.95521311106996 | epot = -71.9522589040587 | etot = -49.9334367061494 +861000 ekin = 12.2139179047323 | erot = 9.44036583177209 | epot = -71.5877204411663 | etot = -49.9334367046619 +862000 ekin = 12.3911302810443 | erot = 8.92087657030383 | epot = -71.2454435539794 | etot = -49.9334367026313 +863000 ekin = 12.5982733631874 | erot = 8.42930400279383 | epot = -70.9610140666498 | etot = -49.9334367006686 +864000 ekin = 12.831852804783 | erot = 8.00321132274768 | epot = -70.768500827096 | etot = -49.9334366995654 +865000 ekin = 13.0802810159932 | erot = 7.67501011452693 | epot = -70.6887278304442 | etot = -49.933436699924 +866000 ekin = 13.3258003937717 | erot = 7.46434239394174 | epot = -70.723579487828 | etot = -49.9334367001145 +867000 ekin = 13.5483777058287 | erot = 7.37573702192118 | epot = -70.8575514306229 | etot = -49.933436702873 +868000 ekin = 13.7260761156947 | erot = 7.39264351054933 | epot = -71.0521563312998 | etot = -49.9334367050558 +869000 ekin = 13.8458058823138 | erot = 7.49414572985504 | epot = -71.2733883181141 | etot = -49.9334367059453 +870000 ekin = 13.9046600886285 | erot = 7.66358743007335 | epot = -71.5016842268922 | etot = -49.9334367081903 +871000 ekin = 13.8960585004465 | erot = 7.88733345658181 | epot = -71.7168286647946 | etot = -49.9334367077664 +872000 ekin = 13.8246751721402 | erot = 8.15489545476625 | epot = -71.9130073341014 | etot = -49.9334367071949 +873000 ekin = 13.7011361659621 | erot = 8.45583645757423 | epot = -72.09040933028 | etot = -49.9334367067436 +874000 ekin = 13.5424081255665 | erot = 8.77750687622158 | epot = -72.2533517069974 | etot = -49.9334367052094 +875000 ekin = 13.3641904898362 | erot = 9.10395551734411 | epot = -72.4015827123631 | etot = -49.9334367051827 +876000 ekin = 13.1761666319033 | erot = 9.4189692580622 | epot = -72.5285725948025 | etot = -49.9334367048371 +877000 ekin = 12.989733153409 | erot = 9.70973691407686 | epot = -72.6329067715772 | etot = -49.9334367040914 +878000 ekin = 12.8170836818463 | erot = 9.96795108599851 | epot = -72.7184714713864 | etot = -49.9334367035416 +879000 ekin = 12.6680681076849 | erot = 10.1869039997134 | epot = -72.7884088106613 | etot = -49.933436703263 +880000 ekin = 12.5485677829416 | erot = 10.360172238643 | epot = -72.8421767251618 | etot = -49.9334367035772 +881000 ekin = 12.4586640761212 | erot = 10.4797974742167 | epot = -72.871898254959 | etot = -49.9334367046212 +882000 ekin = 12.3916540723878 | erot = 10.5354740122172 | epot = -72.8605647908176 | etot = -49.9334367062126 +883000 ekin = 12.3349006012333 | erot = 10.5163792201282 | epot = -72.784716529318 | etot = -49.9334367079565 +884000 ekin = 12.2717096494548 | erot = 10.4148307307664 | epot = -72.6199770891965 | etot = -49.9334367089752 +885000 ekin = 12.1859999114775 | erot = 10.2325314579947 | epot = -72.3519680786886 | etot = -49.9334367092164 +886000 ekin = 12.0660600094667 | erot = 9.98113360782834 | epot = -71.980630324472 | etot = -49.933436707177 +887000 ekin = 11.9066640240886 | erot = 9.69017126637074 | epot = -71.5302719956084 | etot = -49.9334367051491 +888000 ekin = 11.7031668864977 | erot = 9.40001855012972 | epot = -71.0366221381431 | etot = -49.9334367015157 +889000 ekin = 11.4630530594946 | erot = 9.15343792253717 | epot = -70.5499276802314 | etot = -49.9334366981996 +890000 ekin = 11.1987209290775 | erot = 8.98605396753113 | epot = -70.1182115923965 | etot = -49.9334366957879 +891000 ekin = 10.9233111472025 | erot = 8.92029234168423 | epot = -69.7770401833661 | etot = -49.9334366944794 +892000 ekin = 10.6492398277695 | erot = 8.96369676357743 | epot = -69.5463732855374 | etot = -49.9334366941905 +893000 ekin = 10.3877929472456 | erot = 9.11033168329062 | epot = -69.431561325202 | etot = -49.9334366946658 +894000 ekin = 10.1494275348444 | erot = 9.34401274104991 | epot = -69.4268769714607 | etot = -49.9334366955664 +895000 ekin = 9.94444446372759 | erot = 9.64226259712003 | epot = -69.5201437574336 | etot = -49.933436696586 +896000 ekin = 9.78365577864041 | erot = 9.98061881115325 | epot = -69.6977112871638 | etot = -49.9334366973702 +897000 ekin = 9.67858194014779 | erot = 10.3366132209055 | epot = -69.9486318588918 | etot = -49.9334366978385 +898000 ekin = 9.64075567540845 | erot = 10.6919016549755 | epot = -70.2660940284665 | etot = -49.9334366980826 +899000 ekin = 9.68004571016644 | erot = 11.0326643705369 | epot = -70.6461467790468 | etot = -49.9334366983435 +900000 ekin = 9.80242718993076 | erot = 11.3484734126709 | epot = -71.084337301492 | etot = -49.9334366988904 +901000 ekin = 10.0079867841216 | erot = 11.6305317090574 | epot = -71.5719551930728 | etot = -49.9334366998938 +902000 ekin = 10.28991293803 | erot = 11.8702049221031 | epot = -72.0935545615133 | etot = -49.9334367013802 +903000 ekin = 10.6348280320447 | erot = 12.0586224306225 | epot = -72.6268871658226 | etot = -49.9334367031554 +904000 ekin = 11.0243272479324 | erot = 12.1875535947934 | epot = -73.145317547711 | etot = -49.9334367049852 +905000 ekin = 11.4372262794084 | erot = 12.2506292976041 | epot = -73.6212922836315 | etot = -49.933436706619 +906000 ekin = 11.8518934288994 | erot = 12.2446242606477 | epot = -74.0299543974295 | etot = -49.9334367078824 +907000 ekin = 12.2481266389201 | erot = 12.1701657665188 | epot = -74.351729114148 | etot = -49.9334367087091 +908000 ekin = 12.6082582209218 | erot = 12.0316322966321 | epot = -74.5733272267001 | etot = -49.9334367091463 +909000 ekin = 12.917445581968 | erot = 11.8363878398617 | epot = -74.6872701311254 | etot = -49.9334367092957 +910000 ekin = 13.1633580105045 | erot = 11.5937735117952 | epot = -74.6905682315581 | etot = -49.9334367092584 +911000 ekin = 13.3356415621017 | erot = 11.3143470991352 | epot = -74.5834253703139 | etot = -49.933436709077 +912000 ekin = 13.425596568237 | erot = 11.0097178906581 | epot = -74.3687511676035 | etot = -49.9334367087083 +913000 ekin = 13.4301864972375 | erot = 10.6932440962164 | epot = -74.056867299607 | etot = -49.9334367061531 +914000 ekin = 13.3769940125857 | erot = 10.3811500400916 | epot = -73.6915807586478 | etot = -49.9334367059705 +915000 ekin = 13.2641557141347 | erot = 10.0882130475995 | epot = -73.2858054672313 | etot = -49.933436705497 +916000 ekin = 13.0837312497424 | erot = 9.83018237236329 | epot = -72.8473503269087 | etot = -49.9334367048031 +917000 ekin = 12.8312481510179 | erot = 9.62294454951148 | epot = -72.3876294045856 | etot = -49.9334367040562 +918000 ekin = 12.5057291534266 | erot = 9.48024983823758 | epot = -71.9194156950861 | etot = -49.9334367034219 +919000 ekin = 12.1093169180432 | erot = 9.41163285905158 | epot = -71.4543864807244 | etot = -49.9334367036296 +920000 ekin = 11.6422865006934 | erot = 9.42287047205446 | epot = -70.9985936755824 | etot = -49.9334367028345 +921000 ekin = 11.1169457295372 | erot = 9.51466229501161 | epot = -70.5650447264646 | etot = -49.9334367019158 +922000 ekin = 10.5550472140296 | erot = 9.68352501363233 | epot = -70.1720089283617 | etot = -49.9334367006998 +923000 ekin = 9.98441850036398 | erot = 9.92400943507129 | epot = -69.8418646346123 | etot = -49.933436699177 +924000 ekin = 9.43763475528215 | erot = 10.2296922494978 | epot = -69.6007637023709 | etot = -49.933436697591 +925000 ekin = 8.94863290042417 | erot = 10.592921289405 | epot = -69.4749908861711 | etot = -49.9334366963419 +926000 ekin = 8.54812299742105 | erot = 11.003729609764 | epot = -69.4852893029582 | etot = -49.9334366957731 +927000 ekin = 8.25958093087947 | erot = 11.4489178471945 | epot = -69.6419354740825 | etot = -49.9334366960085 +928000 ekin = 8.11336972326081 | erot = 11.9118540028711 | epot = -69.9586604226551 | etot = -49.9334366965232 +929000 ekin = 8.06162796654599 | erot = 12.3783092987422 | epot = -70.3733740125528 | etot = -49.9334367472646 +930000 ekin = 8.11332481200163 | erot = 12.8482520254932 | epot = -70.8950135415971 | etot = -49.9334367041023 +931000 ekin = 8.66218357016193 | erot = 13.2899790801566 | epot = -71.8855994294219 | etot = -49.9334367791033 +932000 ekin = 9.18948394947728 | erot = 13.6579503931781 | epot = -72.7808710530632 | etot = -49.9334367104079 +933000 ekin = 9.79417016839173 | erot = 13.9483173133746 | epot = -73.6759241999747 | etot = -49.9334367182084 +934000 ekin = 10.4207852553787 | erot = 14.1310962185635 | epot = -74.4853181968414 | etot = -49.9334367228992 +935000 ekin = 10.9969920696613 | erot = 14.1631931275595 | epot = -75.0936219236271 | etot = -49.9334367264063 +936000 ekin = 11.4754171704122 | erot = 14.0243625870535 | epot = -75.4332164855681 | etot = -49.9334367281024 +937000 ekin = 11.828115794495 | erot = 13.7138200009053 | epot = -75.4753725232106 | etot = -49.9334367278102 +938000 ekin = 12.0415685894037 | erot = 13.2461818683061 | epot = -75.2211871837423 | etot = -49.9334367260325 +939000 ekin = 12.114582947563 | erot = 12.6496470029865 | epot = -74.6976666731984 | etot = -49.9334367226489 +940000 ekin = 12.0589112708375 | erot = 11.9625634903802 | epot = -73.9549114795693 | etot = -49.9334367183516 +941000 ekin = 11.8960551688751 | erot = 11.228842334653 | epot = -73.0583342171364 | etot = -49.9334367136083 +942000 ekin = 11.6544532359061 | erot = 10.4934965269952 | epot = -72.081386471699 | etot = -49.9334367087977 +943000 ekin = 11.3669373499361 | erot = 9.79913167083184 | epot = -71.0995057249687 | etot = -49.9334367042008 +944000 ekin = 11.0683221475717 | erot = 9.1835118182396 | epot = -70.1852706658605 | etot = -49.9334367000492 +945000 ekin = 10.7929590511223 | erot = 8.67788366896716 | epot = -69.4042794166669 | etot = -49.9334366965775 +946000 ekin = 10.5720940699664 | erot = 8.30555132204176 | epot = -68.8110820860617 | etot = -49.9334366940535 +947000 ekin = 10.431026077989 | erot = 8.08030170253007 | epot = -68.4447644732885 | etot = -49.9334366927694 +948000 ekin = 10.3863587492407 | erot = 8.00467877116281 | epot = -68.324474213363 | etot = -49.9334366929595 +949000 ekin = 10.443969831977 | erot = 8.06864252756914 | epot = -68.4460490542299 | etot = -49.9334366946837 +950000 ekin = 10.5984527950567 | erot = 8.24950150875679 | epot = -68.781391001546 | etot = -49.9334366977325 +951000 ekin = 10.8345056210697 | erot = 8.51385964371356 | epot = -69.2818019664129 | etot = -49.9334367016296 +952000 ekin = 11.1300987903813 | erot = 8.82166130464103 | epot = -69.885196800763 | etot = -49.9334367057407 +953000 ekin = 11.4620681606301 | erot = 9.13289977458331 | epot = -70.5284046439579 | etot = -49.9334367087445 +954000 ekin = 11.8086055714193 | erot = 9.41351972724564 | epot = -71.1555620102617 | etot = -49.9334367115968 +955000 ekin = 12.1486594940869 | erot = 9.63629965849216 | epot = -71.7183958659123 | etot = -49.9334367133333 +956000 ekin = 12.4666814283382 | erot = 9.78498285392056 | epot = -72.1851009961974 | etot = -49.9334367139387 +957000 ekin = 12.752812250671 | erot = 9.85475378818911 | epot = -72.5410027524423 | etot = -49.9334367135821 +958000 ekin = 13.0020596902883 | erot = 9.85085290315995 | epot = -72.7863493059855 | etot = -49.9334367125373 +959000 ekin = 13.2129949609854 | erot = 9.78594808534103 | epot = -72.9323797574491 | etot = -49.9334367111227 +960000 ekin = 13.38635535286 | erot = 9.67694964959962 | epot = -72.9967417120899 | etot = -49.9334367096303 +961000 ekin = 13.5237851667308 | erot = 9.54187021053885 | epot = -72.9990920855742 | etot = -49.9334367083045 +962000 ekin = 13.626808300571 | erot = 9.39714419142608 | epot = -72.9573891993236 | etot = -49.9334367073265 +963000 ekin = 13.6960515850022 | erot = 9.25563590647102 | epot = -72.8851241982819 | etot = -49.9334367068086 +964000 ekin = 13.7307368673975 | erot = 9.12544546230701 | epot = -72.7896190364922 | etot = -49.9334367067877 +965000 ekin = 13.7285055346103 | erot = 9.00957498548651 | epot = -72.6715172273075 | etot = -49.9334367072107 +966000 ekin = 13.6856873969798 | erot = 8.90650288415293 | epot = -72.5256269890622 | etot = -49.9334367079294 +967000 ekin = 13.5981291269817 | erot = 8.81166698280912 | epot = -72.3432328184944 | etot = -49.9334367087035 +968000 ekin = 13.4626202698355 | erot = 8.71972454046941 | epot = -72.1157815195311 | etot = -49.9334367092262 +969000 ekin = 13.2787926255078 | erot = 8.62723465149127 | epot = -71.8394639861855 | etot = -49.9334367091864 +970000 ekin = 13.0511641579098 | erot = 8.53517282507499 | epot = -71.5197736913331 | etot = -49.9334367083484 +971000 ekin = 12.7908355002666 | erot = 8.45057810217557 | epot = -71.174850309069 | etot = -49.9334367066268 +972000 ekin = 12.5173507598131 | erot = 8.38683939056359 | epot = -70.8376268541913 | etot = -49.9334367038146 +973000 ekin = 12.2569030869208 | erot = 8.36165046183605 | epot = -70.5519902498042 | etot = -49.9334367010474 +974000 ekin = 12.0353982665848 | erot = 8.39463180018019 | epot = -70.3634667670655 | etot = -49.9334367003005 +975000 ekin = 11.8648555975993 | erot = 8.50590727179108 | epot = -70.3041995674616 | etot = -49.9334366980712 +976000 ekin = 11.7661195446394 | erot = 8.70975852581276 | epot = -70.4093147671339 | etot = -49.9334366966818 +977000 ekin = 11.7571606518367 | erot = 9.01267063312532 | epot = -70.7032679815637 | etot = -49.9334366966017 +978000 ekin = 11.8453896777667 | erot = 9.41117900024049 | epot = -71.1900053761314 | etot = -49.9334366981242 +979000 ekin = 12.0246267638124 | erot = 9.89054975622095 | epot = -71.8486132219714 | etot = -49.9334367019381 +980000 ekin = 12.2724364420053 | erot = 10.4232069349804 | epot = -72.6290800837174 | etot = -49.9334367067317 +981000 ekin = 12.5527115605182 | erot = 10.972589006457 | epot = -73.4587372791038 | etot = -49.9334367121286 +982000 ekin = 12.8238225604048 | erot = 11.4997645671859 | epot = -74.2570238448159 | etot = -49.9334367172252 +983000 ekin = 13.0452035724442 | erot = 11.9687211334411 | epot = -74.9473614270525 | etot = -49.9334367211672 +984000 ekin = 13.1839520718259 | erot = 12.352526836999 | epot = -75.4699156321967 | etot = -49.9334367233718 +985000 ekin = 13.2192870401165 | erot = 12.6377038112812 | epot = -75.7904275750641 | etot = -49.9334367236663 +986000 ekin = 13.1441636156278 | erot = 12.825487425815 | epot = -75.9030877637388 | etot = -49.933436722296 +987000 ekin = 12.9766251570008 | erot = 12.9392834379828 | epot = -75.8493453141909 | etot = -49.9334367192073 +988000 ekin = 12.7467127337231 | erot = 13.0092102946437 | epot = -75.6893597461514 | etot = -49.9334367177846 +989000 ekin = 12.4647507866674 | erot = 13.046197342409 | epot = -75.4443848453866 | etot = -49.9334367163102 +990000 ekin = 12.1432494339901 | erot = 13.0601008150464 | epot = -75.1367869640102 | etot = -49.9334367149737 +991000 ekin = 11.7954932887414 | erot = 13.0588078294718 | epot = -74.7877378320025 | etot = -49.9334367137893 +992000 ekin = 11.4345194693503 | erot = 13.0486939330205 | epot = -74.4166501150601 | etot = -49.9334367126893 +993000 ekin = 11.0720454470821 | erot = 13.0357017584289 | epot = -74.0411839174814 | etot = -49.9334367119704 +994000 ekin = 10.7167466981842 | erot = 13.0266560976539 | epot = -73.6768395064945 | etot = -49.9334367106565 +995000 ekin = 10.3805428787761 | erot = 13.0301107633585 | epot = -73.3440903517368 | etot = -49.9334367096022 +996000 ekin = 10.0742873840263 | erot = 13.0528189023139 | epot = -73.0605429952154 | etot = -49.9334367088752 +997000 ekin = 9.80713376353975 | erot = 13.0983026558673 | epot = -72.8388731278965 | etot = -49.9334367084895 +998000 ekin = 9.58681345257386 | erot = 13.1663837793229 | epot = -72.686633940305 | etot = -49.9334367084082 +999000 ekin = 9.4195730226422 | erot = 13.2537863498268 | epot = -72.6067960810353 | etot = -49.9334367085663 +1000000 ekin = 9.30950418557169 | erot = 13.3558388695471 | epot = -72.5987797639821 | etot = -49.9334367088633 + 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 +Loop time of 12.3789 on 4 procs for 1000000 steps with 10 atoms + +Performance: 119.072 ns/day, 0.202 hours/ns, 80782.753 timesteps/s, 807.828 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.1126 | 5.281 | 7.0829 | 48.1 | 42.66 +Bond | 0.14793 | 0.22282 | 0.2978 | 11.7 | 1.80 +Neigh | 0.00393 | 0.0039655 | 0.004021 | 0.1 | 0.03 +Comm | 2.762 | 4.8726 | 6.048 | 56.9 | 39.36 +Output | 0.063777 | 0.070646 | 0.088161 | 3.8 | 0.57 +Modify | 0.44561 | 0.5346 | 0.64233 | 11.9 | 4.32 +Other | | 1.393 | | | 11.26 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 15 max 2 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:12 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 new file mode 100644 index 0000000000..69025d2ae2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..c070e4eaca --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514141 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -129.82524 4.3420686 -109.36284 0.039706925 39304000 +1000 ekin = 16.1153280108143 | erot = 15.5197830189416 | epot = -124.555012078315 | etot = -92.9199010485588 +2000 ekin = 15.772246419827 | erot = 15.1139636185383 | epot = -123.879088875298 | etot = -92.9928788369323 +3000 ekin = 16.0773390725189 | erot = 15.209959103884 | epot = -123.489559526102 | etot = -92.2022613496986 +4000 ekin = 15.8173041766846 | erot = 14.7611030291702 | epot = -123.285245732656 | etot = -92.7068385268011 +5000 ekin = 15.4977817476135 | erot = 13.136888034624 | epot = -123.146472671991 | etot = -94.511802889753 +6000 ekin = 14.7156620894482 | erot = 14.7421516126936 | epot = -123.022223364177 | etot = -93.5644096620347 +7000 ekin = 14.9944296549912 | erot = 13.783162042227 | epot = -123.190008596649 | etot = -94.4124168994313 +8000 ekin = 15.4784069740882 | erot = 13.849436282597 | epot = -123.501589669336 | etot = -94.1737464126508 +9000 ekin = 14.8187016230064 | erot = 12.4172590954619 | epot = -123.977782239857 | etot = -96.7418215213889 +10000 ekin = 15.0274879557549 | erot = 13.1218082157407 | epot = -124.599335647018 | etot = -96.4500394755227 +11000 ekin = 14.4931845632981 | erot = 14.4826290329821 | epot = -125.349370552054 | etot = -96.3735569557737 +12000 ekin = 14.6238652440025 | erot = 15.0566784473206 | epot = -126.147676000969 | etot = -96.4671323096456 +13000 ekin = 15.137690408925 | erot = 16.3735083921761 | epot = -126.783622343916 | etot = -95.2724235428147 +14000 ekin = 15.0736340167339 | erot = 17.9580151111454 | epot = -127.212455694657 | etot = -94.1808065667773 +15000 ekin = 15.6847409974466 | erot = 16.4414105500024 | epot = -127.359697666437 | etot = -95.2335461189881 +16000 ekin = 15.101909613666 | erot = 17.5942742553051 | epot = -127.202183128007 | etot = -94.5059992590364 +17000 ekin = 15.3727376562683 | erot = 19.1091811430074 | epot = -126.813728712217 | etot = -92.3318099129414 +18000 ekin = 14.8374011694519 | erot = 19.7017705490592 | epot = -126.30449141107 | etot = -91.7653196925591 +19000 ekin = 15.1981564010543 | erot = 18.6439998775122 | epot = -125.672872041634 | etot = -91.830715763067 +20000 ekin = 16.1151841084727 | erot = 20.7585939815706 | epot = -124.972087929324 | etot = -88.0983098392806 +21000 ekin = 16.3338477714416 | erot = 20.8240546257147 | epot = -124.366832858554 | etot = -87.2089304613976 +22000 ekin = 16.1322150698349 | erot = 20.2134381799286 | epot = -123.905804890148 | etot = -87.5601516403842 +23000 ekin = 16.5115128572444 | erot = 17.6994160203144 | epot = -123.55564726802 | etot = -89.3447183904615 +24000 ekin = 16.1352983796458 | erot = 16.3149199437269 | epot = -123.442319677191 | etot = -90.9921013538185 +25000 ekin = 16.022085347148 | erot = 15.583100483768 | epot = -123.449358919593 | etot = -91.8441730886766 +26000 ekin = 16.2893661316802 | erot = 16.2928134270855 | epot = -123.576521595326 | etot = -90.9943420365607 +27000 ekin = 16.7390245507423 | erot = 15.3238654831856 | epot = -123.731718503694 | etot = -91.6688284697663 +28000 ekin = 16.2177081340479 | erot = 14.8307563153175 | epot = -123.99220492136 | etot = -92.9437404719943 +29000 ekin = 16.394983535328 | erot = 14.5241463812386 | epot = -124.513314221131 | etot = -93.5941843045643 +30000 ekin = 16.9754617608551 | erot = 15.2543913785552 | epot = -125.219970033943 | etot = -92.9901168945324 +31000 ekin = 17.5126083496296 | erot = 16.0100732675228 | epot = -126.062415056418 | etot = -92.5397334392652 +32000 ekin = 18.5712292997905 | erot = 16.206627396287 | epot = -126.997383457792 | etot = -92.2195267617144 +33000 ekin = 20.3914733420706 | erot = 17.95620789524 | epot = -127.853083619434 | etot = -89.5054023821237 +34000 ekin = 20.6113627375719 | erot = 19.9540488404715 | epot = -128.630184260389 | etot = -88.0647726823456 +35000 ekin = 20.8360942975504 | erot = 18.7186151968505 | epot = -129.138353151477 | etot = -89.583643657076 +36000 ekin = 20.6985051785528 | erot = 16.975623481333 | epot = -129.307575419352 | etot = -91.6334467594659 +37000 ekin = 20.5167811486514 | erot = 15.2755543486072 | epot = -129.197321856118 | etot = -93.4049863588594 +38000 ekin = 21.1497608417914 | erot = 14.5576638198861 | epot = -128.930481489255 | etot = -93.2230568275779 +39000 ekin = 20.6746026905741 | erot = 14.3039991212366 | epot = -128.401411971525 | etot = -93.4228101597146 +40000 ekin = 20.2458392603998 | erot = 12.3350344432048 | epot = -127.685777608123 | etot = -95.1049039045185 +41000 ekin = 19.9443359632547 | erot = 12.5780453533769 | epot = -127.034234533918 | etot = -94.5118532172866 +42000 ekin = 18.7142138659613 | erot = 15.6025018660211 | epot = -126.430389989682 | etot = -92.1136742577 +43000 ekin = 18.2011859622276 | erot = 12.9029481737254 | epot = -125.805728672502 | etot = -94.7015945365485 +44000 ekin = 17.0231621476026 | erot = 13.3229275319614 | epot = -125.306302559716 | etot = -94.9602128801516 +45000 ekin = 16.152368779228 | erot = 13.1425819599688 | epot = -125.010262919191 | etot = -95.7153121799937 +46000 ekin = 16.7021752482541 | erot = 14.1252164671804 | epot = -124.733270572736 | etot = -93.9058788573016 +47000 ekin = 15.99784829344 | erot = 13.7601120378058 | epot = -124.690287962324 | etot = -94.9323276310783 +48000 ekin = 15.5197793757419 | erot = 12.9242805215039 | epot = -124.828892248156 | etot = -96.3848323509101 +49000 ekin = 16.0883502578865 | erot = 11.6460670991824 | epot = -125.077169952033 | etot = -97.3427525949638 +50000 ekin = 16.5910827451326 | erot = 10.3658274796462 | epot = -125.343780614919 | etot = -98.3868703901406 +51000 ekin = 16.6472854601222 | erot = 10.477376420409 | epot = -125.554004771147 | etot = -98.4293428906161 +52000 ekin = 17.5155585277601 | erot = 12.2350226754088 | epot = -125.797409563523 | etot = -96.0468283603543 +53000 ekin = 17.4722415449292 | erot = 13.1927275265022 | epot = -126.040236812772 | etot = -95.3752677413405 +54000 ekin = 17.6076594913864 | erot = 13.1614957800302 | epot = -126.29136443309 | etot = -95.5222091616737 +55000 ekin = 17.8100170030173 | erot = 14.1252425722699 | epot = -126.659390094792 | etot = -94.7241305195052 +56000 ekin = 17.8387492196087 | erot = 14.0302618957366 | epot = -126.997375569247 | etot = -95.1283644539021 +57000 ekin = 18.1401351862027 | erot = 12.5711347601677 | epot = -127.202256599684 | etot = -96.4909866533135 +58000 ekin = 17.7813245596444 | erot = 12.7191555553695 | epot = -127.338590294723 | etot = -96.8381101797093 +59000 ekin = 17.3503839581068 | erot = 14.1146045471954 | epot = -127.355017342212 | etot = -95.8900288369098 +60000 ekin = 17.7216299019791 | erot = 15.1536630383833 | epot = -127.187386794376 | etot = -94.3120938540139 +61000 ekin = 17.6941198173267 | erot = 14.8383509334028 | epot = -126.818610986476 | etot = -94.2861402357464 +62000 ekin = 17.5641418897184 | erot = 13.0033976525466 | epot = -126.314451969138 | etot = -95.7469124268735 +63000 ekin = 18.0478257135008 | erot = 12.8783262794927 | epot = -125.770715790686 | etot = -94.8445637976929 +64000 ekin = 19.1312112805444 | erot = 12.3333582641774 | epot = -125.534785996931 | etot = -94.0702164522088 +65000 ekin = 19.2188096461596 | erot = 11.534140380085 | epot = -125.40389945946 | etot = -94.6509494332154 +66000 ekin = 18.5078500027816 | erot = 11.5846652158613 | epot = -125.504956118775 | etot = -95.4124409001317 +67000 ekin = 18.638156151796 | erot = 13.7030208647307 | epot = -125.838860350819 | etot = -93.4976833342926 +68000 ekin = 17.8865475786144 | erot = 12.1697153221337 | epot = -126.27822517768 | etot = -96.2219622769318 +69000 ekin = 17.5219063470627 | erot = 12.4929246770787 | epot = -126.717736182271 | etot = -96.7029051581301 +70000 ekin = 17.5814052632097 | erot = 12.0656944954174 | epot = -127.122334765233 | etot = -97.4752350066057 +71000 ekin = 17.6186651902907 | erot = 11.805625199446 | epot = -127.543345427813 | etot = -98.1190550380765 +72000 ekin = 18.0718508623175 | erot = 9.77749946391409 | epot = -127.989924738645 | etot = -100.140574412413 +73000 ekin = 19.0920485574284 | erot = 10.888821079169 | epot = -128.359908178953 | etot = -98.3790385423553 +74000 ekin = 19.2389264009398 | erot = 11.2795143076653 | epot = -128.562954573251 | etot = -98.0445138646455 +75000 ekin = 19.6112927877196 | erot = 11.317568594913 | epot = -128.661300438151 | etot = -97.7324390555186 +76000 ekin = 19.6492516668936 | erot = 11.1717966410452 | epot = -128.559946485653 | etot = -97.7388981777141 +77000 ekin = 21.1068514097441 | erot = 10.4729843548249 | epot = -128.202251226815 | etot = -96.6224154622463 +78000 ekin = 21.1227025352881 | erot = 10.5460147355503 | epot = -127.582218749235 | etot = -95.9135014783966 +79000 ekin = 21.1634476662608 | erot = 11.412795878689 | epot = -126.699422157225 | etot = -94.123178612275 +80000 ekin = 20.5411068465151 | erot = 9.28280579073373 | epot = -125.813611671359 | etot = -95.9896990341104 +81000 ekin = 20.2127188226421 | erot = 8.68741517076759 | epot = -125.052171926345 | etot = -96.1520379329351 +82000 ekin = 19.5639253627065 | erot = 8.24811185652522 | epot = -124.593340202665 | etot = -96.7813029834335 +83000 ekin = 19.5018897695322 | erot = 9.63479707897837 | epot = -124.407709264664 | etot = -95.2710224161539 +84000 ekin = 19.3027647164262 | erot = 9.42639051222035 | epot = -124.334250370385 | etot = -95.6050951417389 +85000 ekin = 19.0487713310452 | erot = 9.79542315457042 | epot = -124.252398919893 | etot = -95.4082044342771 +86000 ekin = 19.3694172993635 | erot = 11.2986506313883 | epot = -124.198542654273 | etot = -93.5304747235215 +87000 ekin = 18.6713589438551 | erot = 11.5853232812429 | epot = -124.290853730472 | etot = -94.0341715053737 +88000 ekin = 18.5500451464139 | erot = 10.655919965597 | epot = -124.63664155045 | etot = -95.4306764384394 +89000 ekin = 18.3872263818112 | erot = 9.75329564920108 | epot = -125.028859357009 | etot = -96.8883373259966 +90000 ekin = 19.0994515181362 | erot = 11.6206668977449 | epot = -125.599576758451 | etot = -94.87945834257 +91000 ekin = 18.762458694279 | erot = 13.4916962121932 | epot = -126.260965836519 | etot = -94.0068109300465 +92000 ekin = 19.2847330458389 | erot = 14.2203422707944 | epot = -127.023086031573 | etot = -93.5180107149399 +93000 ekin = 19.5504808602138 | erot = 13.2606408217758 | epot = -127.650916011537 | etot = -94.839794329547 +94000 ekin = 19.7629848910551 | erot = 12.7340289593159 | epot = -128.193890026322 | etot = -95.6968761759514 +95000 ekin = 19.5164573312404 | erot = 14.1994672700034 | epot = -128.871597081462 | etot = -95.1556724802185 +96000 ekin = 19.2181154642271 | erot = 15.1758927231988 | epot = -129.560918567207 | etot = -95.1669103797815 +97000 ekin = 19.2828087523966 | erot = 15.748540644312 | epot = -130.239899181154 | etot = -95.208549784446 +98000 ekin = 19.130898096078 | erot = 15.9200598142929 | epot = -130.857091082761 | etot = -95.8061331723896 +99000 ekin = 18.5810737782702 | erot = 17.3321684743508 | epot = -131.447004089924 | etot = -95.5337618373029 +100000 ekin = 18.0800633544481 | erot = 17.7023518077182 | epot = -132.024865631774 | etot = -96.2424504696075 +101000 ekin = 17.5896052041272 | erot = 17.1959075049022 | epot = -132.357834696272 | etot = -97.5723219872429 +102000 ekin = 17.0192077298915 | erot = 18.9771880159657 | epot = -132.313152428828 | etot = -96.3167566829707 +103000 ekin = 16.9032784353035 | erot = 18.5152697805926 | epot = -131.919415232451 | etot = -96.500867016555 +104000 ekin = 16.3450502985469 | erot = 16.4796871078877 | epot = -131.372601946296 | etot = -98.5478645398611 +105000 ekin = 16.0157880251461 | erot = 14.5137387234916 | epot = -130.690178340474 | etot = -100.160651591836 +106000 ekin = 15.2781681840949 | erot = 12.2178930878269 | epot = -130.108516100693 | etot = -102.612454828772 +107000 ekin = 14.6195965363415 | erot = 14.0419438496236 | epot = -129.597025617775 | etot = -100.93548523181 +108000 ekin = 15.1311776564956 | erot = 14.392205366199 | epot = -129.226898397379 | etot = -99.703515374684 +109000 ekin = 14.7526348132911 | erot = 13.3877709003095 | epot = -128.961214437226 | etot = -100.820808723625 +110000 ekin = 14.9215683172472 | erot = 11.1115528281189 | epot = -128.900162697442 | etot = -102.867041552076 +111000 ekin = 15.2178285635409 | erot = 11.5265219530728 | epot = -129.02264735669 | etot = -102.278296840076 +112000 ekin = 15.3540615689254 | erot = 11.0854135027605 | epot = -129.156449565022 | etot = -102.716974493336 +113000 ekin = 15.4065622254168 | erot = 9.93115052586711 | epot = -129.264775093603 | etot = -103.927062342319 +114000 ekin = 15.7255993115367 | erot = 11.1268632736623 | epot = -129.296474102219 | etot = -102.44401151702 +115000 ekin = 15.2547531671349 | erot = 11.6530061146701 | epot = -129.424954691359 | etot = -102.517195409554 +116000 ekin = 15.5019695068328 | erot = 11.8342564956936 | epot = -129.611475879022 | etot = -102.275249876496 +117000 ekin = 15.7229455518224 | erot = 12.8683161616472 | epot = -129.846111796993 | etot = -101.254850083523 +118000 ekin = 15.9368151241017 | erot = 12.3779048180477 | epot = -130.050496350427 | etot = -101.735776408277 +119000 ekin = 17.361257323721 | erot = 11.8518613557714 | epot = -130.196521073721 | etot = -100.983402394229 +120000 ekin = 17.5338424127199 | erot = 11.9133772725297 | epot = -130.267749385737 | etot = -100.820529700487 +121000 ekin = 18.1732043783987 | erot = 12.8282861983004 | epot = -130.286986417184 | etot = -99.2854958404852 +122000 ekin = 18.0099423653346 | erot = 12.4654600731294 | epot = -130.383884542817 | etot = -99.9084821043533 +123000 ekin = 17.8506031517267 | erot = 10.5503100490201 | epot = -130.596614601186 | etot = -102.195701400439 +124000 ekin = 17.6710243181817 | erot = 11.7129267154528 | epot = -130.763489485464 | etot = -101.379538451829 +125000 ekin = 17.7891709571639 | erot = 9.81386685043019 | epot = -130.931886974658 | etot = -103.328849167064 +126000 ekin = 17.8350392396833 | erot = 10.4705584397578 | epot = -131.222622366146 | etot = -102.917024686705 +127000 ekin = 18.1416438253932 | erot = 11.0182198075673 | epot = -131.446798072859 | etot = -102.286934439898 +128000 ekin = 18.8582437184471 | erot = 11.8401049533331 | epot = -131.795067249695 | etot = -101.096718577915 +129000 ekin = 18.8650300802711 | erot = 11.7918190138826 | epot = -132.119265989036 | etot = -101.462416894882 +130000 ekin = 18.4257823677809 | erot = 15.0299466324866 | epot = -132.288573044193 | etot = -98.8328440439252 +131000 ekin = 18.1437894207897 | erot = 16.5103668803409 | epot = -132.315884341679 | etot = -97.6617280405481 +132000 ekin = 17.7512583058201 | erot = 15.4247935235789 | epot = -132.043801623743 | etot = -98.8677497943437 +133000 ekin = 18.084680831884 | erot = 14.8524353891271 | epot = -131.387672978511 | etot = -98.4505567574995 +134000 ekin = 17.7192111747964 | erot = 13.5884229143348 | epot = -130.583041739003 | etot = -99.275407649872 +135000 ekin = 17.7536873750666 | erot = 14.0982927325614 | epot = -129.714512834768 | etot = -97.8625327271396 +136000 ekin = 18.2509212913219 | erot = 11.0266206273164 | epot = -128.826275668783 | etot = -99.5487337501442 +137000 ekin = 18.0888537517195 | erot = 10.6764813782231 | epot = -128.070491805314 | etot = -99.3051566753711 +138000 ekin = 17.7812261279265 | erot = 11.6465856631146 | epot = -127.390489385666 | etot = -97.9626775946245 +139000 ekin = 17.9170079781834 | erot = 10.4529474308984 | epot = -126.842446381848 | etot = -98.4724909727663 +140000 ekin = 17.7773492411915 | erot = 9.25494565223195 | epot = -126.432310441117 | etot = -99.4000155476936 +141000 ekin = 17.1244425096873 | erot = 9.65549785466578 | epot = -126.141777730543 | etot = -99.3618373661899 +142000 ekin = 16.5201701593962 | erot = 10.8998964099815 | epot = -125.940729957089 | etot = -98.5206633877113 +143000 ekin = 15.8857666561186 | erot = 10.1784670365893 | epot = -125.90698471032 | etot = -99.8427510176117 +144000 ekin = 15.7565411168065 | erot = 12.047444203328 | epot = -126.125108036528 | etot = -98.321122716393 +145000 ekin = 15.3969621946866 | erot = 13.9459354390538 | epot = -126.373024296495 | etot = -97.030126662755 +146000 ekin = 15.4725607727619 | erot = 14.2570317429904 | epot = -126.498863796023 | etot = -96.7692712802706 +147000 ekin = 15.3450693776366 | erot = 15.6232442146574 | epot = -126.412342603372 | etot = -95.4440290110776 +148000 ekin = 15.8954626715371 | erot = 15.7885966481124 | epot = -126.133296825904 | etot = -94.449237506254 +149000 ekin = 15.5447736469062 | erot = 13.3783461269004 | epot = -125.798608325168 | etot = -96.8754885513612 +150000 ekin = 15.1495805797146 | erot = 13.6429758807529 | epot = -125.407317668973 | etot = -96.6147612085054 +151000 ekin = 15.1616652247071 | erot = 14.0598975281373 | epot = -125.035002166702 | etot = -95.813439413858 +152000 ekin = 15.3091686685073 | erot = 14.4869353531681 | epot = -124.697020998762 | etot = -94.9009169770863 +153000 ekin = 14.9857966418998 | erot = 14.2639845699339 | epot = -124.429194085149 | etot = -95.179412873315 +154000 ekin = 15.2871304577002 | erot = 15.2408560259889 | epot = -124.13138567458 | etot = -93.6033991908905 +155000 ekin = 15.1935902329344 | erot = 16.5332537474993 | epot = -123.717148957551 | etot = -91.9903049771177 +156000 ekin = 14.9318980548606 | erot = 16.9585676917368 | epot = -123.312319455018 | etot = -91.4218537084203 +157000 ekin = 14.9239819478168 | erot = 16.3436933974605 | epot = -122.821468736538 | etot = -91.5537933912602 +158000 ekin = 14.6896340711936 | erot = 16.2520546181314 | epot = -121.560992897385 | etot = -90.6193042080597 +159000 ekin = 14.380371095523 | erot = 17.248314924081 | epot = -121.467420388953 | etot = -89.8387343693487 +160000 ekin = 14.5875486089083 | erot = 17.5905809234816 | epot = -122.699020677454 | etot = -90.5208911450643 +161000 ekin = 14.8276227126018 | erot = 18.3926246794873 | epot = -123.566242857825 | etot = -90.3459954657364 +162000 ekin = 15.6936272173714 | erot = 16.9816508210412 | epot = -124.054848993562 | etot = -91.3795709551497 +163000 ekin = 16.2263820836142 | erot = 17.6245213122907 | epot = -124.736300977309 | etot = -90.8853975814038 +164000 ekin = 17.0093157816188 | erot = 16.6796461814173 | epot = -125.568419886304 | etot = -91.8794579232682 +165000 ekin = 18.009720026184 | erot = 15.3539812192405 | epot = -126.49931452143 | etot = -93.1356132760057 +166000 ekin = 18.8470150492957 | erot = 15.1046721419971 | epot = -127.429741849845 | etot = -93.4780546585521 +167000 ekin = 19.5642890442739 | erot = 15.8598331039342 | epot = -128.291297852841 | etot = -92.8671757046329 +168000 ekin = 19.6862039573375 | erot = 15.8349840859769 | epot = -129.140703889381 | etot = -93.6195158460662 +169000 ekin = 20.6945323087269 | erot = 13.4325872410556 | epot = -129.822388484466 | etot = -95.6952689346837 +170000 ekin = 22.0647526260469 | erot = 12.8942633681097 | epot = -130.419864694263 | etot = -95.4608487001065 +171000 ekin = 22.943639339366 | erot = 11.1816601087484 | epot = -130.898425026419 | etot = -96.7731255783043 +172000 ekin = 23.5487360086972 | erot = 11.709116260819 | epot = -131.153087196089 | etot = -95.8952349265727 +173000 ekin = 23.3892857905513 | erot = 12.7557214142903 | epot = -131.135342861095 | etot = -94.9903356562537 +174000 ekin = 23.35018573525 | erot = 12.8363501231957 | epot = -130.945667676559 | etot = -94.7591318181137 +175000 ekin = 23.3884404339159 | erot = 10.8122258111237 | epot = -130.472641840404 | etot = -96.2719755953642 +176000 ekin = 21.5597457312898 | erot = 10.0374200559152 | epot = -129.874726714678 | etot = -98.2775609274735 +177000 ekin = 20.4815949162203 | erot = 8.99167759948274 | epot = -129.080278974767 | etot = -99.6070064590639 +178000 ekin = 19.6247383858513 | erot = 9.22106961945735 | epot = -128.257986703796 | etot = -99.4121786984872 +179000 ekin = 18.7995820087584 | erot = 10.9357566605628 | epot = -127.480693192329 | etot = -97.7453545230082 +180000 ekin = 18.5383318996741 | erot = 11.695380571584 | epot = -126.758025790561 | etot = -96.5243133193033 +181000 ekin = 17.0447803103657 | erot = 11.8007631437052 | epot = -126.226072012177 | etot = -97.380528558106 +182000 ekin = 16.2894526949276 | erot = 12.416164133038 | epot = -125.887179385862 | etot = -97.1815625578969 +183000 ekin = 16.6080309265792 | erot = 12.8149523345473 | epot = -125.615950231218 | etot = -96.1929669700911 +184000 ekin = 16.3744299525237 | erot = 12.9694537390341 | epot = -125.446432769611 | etot = -96.102549078053 +185000 ekin = 16.1680663279096 | erot = 14.4956894838547 | epot = -125.517482617703 | etot = -94.8537268059389 +186000 ekin = 16.1257587462836 | erot = 15.1875842076049 | epot = -125.659427603794 | etot = -94.3460846499053 +187000 ekin = 16.0397295413223 | erot = 14.4670724430242 | epot = -125.995193074143 | etot = -95.488391089796 +188000 ekin = 15.6899836100949 | erot = 14.7638277675767 | epot = -126.425523467655 | etot = -95.9717120899832 +189000 ekin = 15.0625500409891 | erot = 14.1154735980193 | epot = -126.846152752696 | etot = -97.6681291136872 +190000 ekin = 15.2069054588956 | erot = 14.6859243902427 | epot = -127.433541853514 | etot = -97.5407120043753 +191000 ekin = 15.6740546561506 | erot = 15.9626651851846 | epot = -127.896978550165 | etot = -96.2602587088297 +192000 ekin = 15.4318280527709 | erot = 18.1353702097593 | epot = -128.302111852112 | etot = -94.734913589582 +193000 ekin = 15.3469995573318 | erot = 17.7766470416487 | epot = -128.618975597814 | etot = -95.495328998834 +194000 ekin = 15.2104506233857 | erot = 21.0799824470635 | epot = -128.783338748985 | etot = -92.4929056785358 +195000 ekin = 14.1287522348466 | erot = 23.1619754781382 | epot = -128.29289851349 | etot = -91.0021708005055 +196000 ekin = 13.3885368132018 | erot = 23.1979147136361 | epot = -127.741537167645 | etot = -91.1550856408074 +197000 ekin = 12.4059689641546 | erot = 22.2524136408538 | epot = -127.509097138024 | etot = -92.8507145330151 +198000 ekin = 11.8921374835096 | erot = 19.781728200708 | epot = -127.037889310497 | etot = -95.3640236262798 +199000 ekin = 11.2532240659878 | erot = 18.2188688915955 | epot = -126.340308303153 | etot = -96.8682153455699 +200000 ekin = 11.0987340347435 | erot = 18.60818019739 | epot = -125.85420630367 | etot = -96.1472920715361 +201000 ekin = 11.7489357164156 | erot = 15.281688246823 | epot = -125.682140321791 | etot = -98.6515163585526 +202000 ekin = 11.7145445879392 | erot = 15.0356903466778 | epot = -125.740023875244 | etot = -98.9897889406272 +203000 ekin = 12.0903488366362 | erot = 14.3345717011572 | epot = -126.048866274682 | etot = -99.6239457368885 +204000 ekin = 12.4417683268483 | erot = 14.3229870520558 | epot = -126.529965825482 | etot = -99.7652104465778 +205000 ekin = 13.1698814591864 | erot = 14.6415169346515 | epot = -127.124165984413 | etot = -99.3127675905754 +206000 ekin = 13.8723804085583 | erot = 14.5686570177801 | epot = -127.751024041401 | etot = -99.3099866150631 +207000 ekin = 14.3112273566462 | erot = 13.070167910606 | epot = -128.541344802635 | etot = -101.159949535383 +208000 ekin = 15.16434371668 | erot = 12.0476689292267 | epot = -129.396845246345 | etot = -102.184832600439 +209000 ekin = 15.7182214267953 | erot = 11.9792376393735 | epot = -130.439256642704 | etot = -102.741797576535 +210000 ekin = 16.8116032305538 | erot = 12.8318158803216 | epot = -131.566184333306 | etot = -101.922765222431 +211000 ekin = 17.0286682860339 | erot = 11.9299987181453 | epot = -132.706776286311 | etot = -103.748109282131 +212000 ekin = 17.495092644444 | erot = 13.0542600963912 | epot = -133.734529445312 | etot = -103.185176704477 +213000 ekin = 18.1544022312138 | erot = 12.9214683681872 | epot = -134.668238718993 | etot = -103.592368119592 +214000 ekin = 18.944441841757 | erot = 11.5204669980782 | epot = -135.37166723116 | etot = -104.906758391324 +215000 ekin = 19.2678390020627 | erot = 11.3933718971404 | epot = -135.757866327845 | etot = -105.096655428642 +216000 ekin = 19.2698399527749 | erot = 11.134292164478 | epot = -135.978508576259 | etot = -105.574376459006 +217000 ekin = 19.6693699034603 | erot = 11.8996645917077 | epot = -136.066555103325 | etot = -104.497520608157 +218000 ekin = 19.6558025470516 | erot = 11.6982321377416 | epot = -136.00830488635 | etot = -104.654270201556 +219000 ekin = 19.2866150818585 | erot = 11.5958256376614 | epot = -135.986480868354 | etot = -105.104040148834 +220000 ekin = 19.0299200086328 | erot = 12.7877825940592 | epot = -136.003862431597 | etot = -104.186159828905 +221000 ekin = 18.3887352106328 | erot = 14.0162126644684 | epot = -135.884700146083 | etot = -103.479752270982 +222000 ekin = 17.8182271656908 | erot = 13.3669574260086 | epot = -135.679482053355 | etot = -104.494297461656 +223000 ekin = 17.5268503521898 | erot = 14.6122101838067 | epot = -135.382982684107 | etot = -103.243922148111 +224000 ekin = 17.0683929815185 | erot = 14.6347025849537 | epot = -135.233315947347 | etot = -103.530220380875 +225000 ekin = 17.0633907591624 | erot = 15.7710716167764 | epot = -135.38637693405 | etot = -102.551914558111 +226000 ekin = 16.7787690680764 | erot = 15.7986947056439 | epot = -135.879311388113 | etot = -103.301847614393 +227000 ekin = 16.463912634538 | erot = 15.0990454188237 | epot = -136.352660528608 | etot = -104.789702475246 +228000 ekin = 16.6277811962492 | erot = 14.1044610323435 | epot = -136.763704119537 | etot = -106.031461890944 +229000 ekin = 16.270302581487 | erot = 14.1131098254062 | epot = -136.971116618175 | etot = -106.587704211282 +230000 ekin = 16.2889568947664 | erot = 13.542272603068 | epot = -136.891243624268 | etot = -107.060014126434 +231000 ekin = 16.5868050722652 | erot = 15.2600761973021 | epot = -136.529850670182 | etot = -104.682969400615 +232000 ekin = 16.1288630231825 | erot = 13.1674679001409 | epot = -135.937232830953 | etot = -106.64090190763 +233000 ekin = 15.7857630558791 | erot = 12.5300334624789 | epot = -135.216925627261 | etot = -106.901129108903 +234000 ekin = 15.6125198960089 | erot = 11.2806230486724 | epot = -134.434273419247 | etot = -107.541130474566 +235000 ekin = 15.4569759849517 | erot = 10.8081368630456 | epot = -133.869202645129 | etot = -107.604089797131 +236000 ekin = 14.9820807386331 | erot = 11.1823386784929 | epot = -133.297958923831 | etot = -107.133539506705 +237000 ekin = 14.8216786424466 | erot = 11.2471885188066 | epot = -132.595601448487 | etot = -106.526734287234 +238000 ekin = 14.6706220188174 | erot = 10.1140644021516 | epot = -132.065646431795 | etot = -107.280960010826 +239000 ekin = 14.4348056512931 | erot = 10.1432117067704 | epot = -131.917610583546 | etot = -107.339593225483 +240000 ekin = 14.1316519601016 | erot = 11.8496406962971 | epot = -132.004580752914 | etot = -106.023288096515 +241000 ekin = 14.1719234313466 | erot = 13.8094321611479 | epot = -132.248478579103 | etot = -104.267122986608 +242000 ekin = 14.4067409199113 | erot = 15.2208382789827 | epot = -132.237557462079 | etot = -102.609978263185 +243000 ekin = 13.9001228129608 | erot = 16.4885549233189 | epot = -132.327253958718 | etot = -101.938576222438 +244000 ekin = 14.2124604518254 | erot = 16.3580145393041 | epot = -133.265138084389 | etot = -102.694663093259 +245000 ekin = 13.9391457137868 | erot = 15.7114912432817 | epot = -134.162723777585 | etot = -104.512086820517 +246000 ekin = 13.4634980405893 | erot = 14.8529525187265 | epot = -134.759599084005 | etot = -106.443148524689 +247000 ekin = 13.1394657389663 | erot = 14.9809346189963 | epot = -135.270170814713 | etot = -107.14977045675 +248000 ekin = 12.5974089965367 | erot = 14.1968470998346 | epot = -135.720205164949 | etot = -108.925949068578 +249000 ekin = 13.0079405446737 | erot = 12.6478010567203 | epot = -135.976059745644 | etot = -110.32031814425 +250000 ekin = 11.9665436270665 | erot = 12.7394906885837 | epot = -135.911451138462 | etot = -111.205416822812 +251000 ekin = 11.9761911331982 | erot = 12.8355549179859 | epot = -135.648387424505 | etot = -110.836641373321 +252000 ekin = 12.2240250409318 | erot = 12.5494470999045 | epot = -135.429112694318 | etot = -110.655640553482 +253000 ekin = 11.7586948220616 | erot = 15.2823123339394 | epot = -135.224481555101 | etot = -108.1834743991 +254000 ekin = 11.3311374059083 | erot = 16.4795694427141 | epot = -135.040669148792 | etot = -107.22996230017 +255000 ekin = 11.471231769472 | erot = 16.8299610794708 | epot = -134.929906170188 | etot = -106.628713321245 +256000 ekin = 11.2441754010408 | erot = 14.2749475233363 | epot = -134.76558967984 | etot = -109.246466755463 +257000 ekin = 11.273914355832 | erot = 14.7441264905457 | epot = -134.63597018422 | etot = -108.617929337842 +258000 ekin = 12.128649316714 | erot = 12.3006544166916 | epot = -134.51238338776 | etot = -110.083079654355 +259000 ekin = 12.4162486986459 | erot = 11.8189831631872 | epot = -134.489054265492 | etot = -110.253822403659 +260000 ekin = 12.8516754908381 | erot = 11.497953565895 | epot = -134.553471186685 | etot = -110.203842129952 +261000 ekin = 13.0343910888837 | erot = 10.7691862375377 | epot = -134.729318840158 | etot = -110.925741513736 +262000 ekin = 14.2874948463721 | erot = 10.5582220873925 | epot = -134.990907586225 | etot = -110.145190652461 +263000 ekin = 15.0019927116376 | erot = 10.4048010965419 | epot = -135.379108178799 | etot = -109.972314370619 +264000 ekin = 15.5826861643349 | erot = 10.2546388876574 | epot = -135.848998441352 | etot = -110.01167338936 +265000 ekin = 16.0874701006427 | erot = 10.3511427583311 | epot = -136.380262211566 | etot = -109.941649352592 +266000 ekin = 16.3003073067596 | erot = 11.9373544401253 | epot = -137.009363532579 | etot = -108.771701785694 +267000 ekin = 17.2219404130253 | erot = 12.1424398852432 | epot = -137.561511974844 | etot = -108.197131676575 +268000 ekin = 17.2009756929593 | erot = 14.2660931214315 | epot = -138.134066507026 | etot = -106.666997692635 +269000 ekin = 17.5332603165065 | erot = 14.7566713792615 | epot = -138.587695425486 | etot = -106.297763729718 +270000 ekin = 18.8972170404745 | erot = 14.5838354068123 | epot = -138.68266462674 | etot = -105.201612179454 +271000 ekin = 19.2798632826061 | erot = 13.2959771096333 | epot = -138.517048226924 | etot = -105.941207834685 +272000 ekin = 19.4328171307553 | erot = 13.5758888534677 | epot = -138.17513356012 | etot = -105.166427575897 +273000 ekin = 19.8597451581877 | erot = 13.9959767402809 | epot = -137.648904040346 | etot = -103.793182141877 +274000 ekin = 18.6820893610573 | erot = 13.6482586162615 | epot = -136.938179869851 | etot = -104.607831892532 +275000 ekin = 18.2660791421053 | erot = 12.2609583978932 | epot = -136.164087116334 | etot = -105.637049576335 +276000 ekin = 17.9004867505407 | erot = 14.3974247752901 | epot = -135.325508183154 | etot = -103.027596657323 +277000 ekin = 17.2269955060707 | erot = 15.3022411244147 | epot = -134.486514748267 | etot = -101.957278117782 +278000 ekin = 16.6892354000126 | erot = 14.5893321464561 | epot = -133.733094918947 | etot = -102.454527372478 +279000 ekin = 15.6192008320367 | erot = 13.9737522271236 | epot = -133.065353125456 | etot = -103.472400066296 +280000 ekin = 15.8029815632486 | erot = 14.2001632540758 | epot = -132.421240721495 | etot = -102.41809590417 +281000 ekin = 15.2607705885714 | erot = 12.7607691318965 | epot = -132.022771567729 | etot = -104.001231847261 +282000 ekin = 14.7197627172706 | erot = 12.4260243382723 | epot = -131.782153922758 | etot = -104.636366867215 +283000 ekin = 14.5696242094015 | erot = 11.213371151963 | epot = -131.556720370679 | etot = -105.773725009314 +284000 ekin = 14.2731206049614 | erot = 12.8148966990646 | epot = -131.490239296031 | etot = -104.402221992005 +285000 ekin = 14.2892073777173 | erot = 15.322726695954 | epot = -131.681469234421 | etot = -102.06953516075 +286000 ekin = 14.5295816614891 | erot = 16.9482844272975 | epot = -131.994346482577 | etot = -100.51648039379 +287000 ekin = 13.8119183806608 | erot = 16.9734747395549 | epot = -132.26255120614 | etot = -101.477158085924 +288000 ekin = 13.5104518538994 | erot = 19.15601872209 | epot = -132.571143919699 | etot = -99.9046733437092 +289000 ekin = 13.6879789079896 | erot = 18.5577865527907 | epot = -132.871664328362 | etot = -100.625898867581 +290000 ekin = 13.2976555696433 | erot = 17.1112459528925 | epot = -133.02645983522 | etot = -102.617558312684 +291000 ekin = 13.2211085618527 | erot = 16.1729195781472 | epot = -133.185234708 | etot = -103.791206568 +292000 ekin = 13.1947483461643 | erot = 16.0723910787646 | epot = -133.433270238445 | etot = -104.166130813516 +293000 ekin = 13.2996269037799 | erot = 15.5125592618921 | epot = -133.745707778566 | etot = -104.933521612894 +294000 ekin = 13.4921147160859 | erot = 18.0876895403391 | epot = -133.943082964024 | etot = -102.363278707599 +295000 ekin = 13.6001244303235 | erot = 17.1026862565064 | epot = -134.076076149791 | etot = -103.373265462961 +296000 ekin = 13.4976604407178 | erot = 16.6010516378414 | epot = -134.210092447971 | etot = -104.111380369412 +297000 ekin = 13.9415075561874 | erot = 17.7972728397637 | epot = -134.247712961306 | etot = -102.508932565355 +298000 ekin = 14.1780029375634 | erot = 17.0511963270014 | epot = -134.168924033823 | etot = -102.939724769258 +299000 ekin = 13.8361564139329 | erot = 16.0669521975166 | epot = -134.068492310082 | etot = -104.165383698632 +300000 ekin = 13.7326437681577 | erot = 16.2729547114218 | epot = -133.890944289642 | etot = -103.885345810063 +301000 ekin = 13.7141690556675 | erot = 15.5483729893138 | epot = -133.599370882051 | etot = -104.33682883707 +302000 ekin = 13.8016066958289 | erot = 15.936856523607 | epot = -133.240558832336 | etot = -103.5020956129 +303000 ekin = 14.3450581683325 | erot = 14.3991837835363 | epot = -132.841355292688 | etot = -104.097113340819 +304000 ekin = 14.0432433747207 | erot = 12.2471441381921 | epot = -132.411991934279 | etot = -106.121604421366 +305000 ekin = 13.7451663687168 | erot = 11.8055396154173 | epot = -132.136089702987 | etot = -106.585383718852 +306000 ekin = 13.8602855535103 | erot = 11.2975987457346 | epot = -132.01332305383 | etot = -106.855438754585 +307000 ekin = 14.3933488058418 | erot = 11.4125898833739 | epot = -132.076988534469 | etot = -106.271049845253 +308000 ekin = 14.5877929349634 | erot = 13.7844635852125 | epot = -132.379943681766 | etot = -104.00768716159 +309000 ekin = 14.6468860318721 | erot = 12.8855238046447 | epot = -132.790482577119 | etot = -105.258072740602 +310000 ekin = 15.392372494004 | erot = 14.5395261933749 | epot = -133.139957738231 | etot = -103.208059050852 +311000 ekin = 15.0800623659564 | erot = 16.4619620929048 | epot = -133.366197656559 | etot = -101.824173197698 +312000 ekin = 15.0612640553335 | erot = 17.7716663024468 | epot = -133.463157250145 | etot = -100.630226892364 +313000 ekin = 15.0496012548364 | erot = 16.7171000278227 | epot = -133.572818737683 | etot = -101.806117455024 +314000 ekin = 15.8034899506749 | erot = 16.0925639210479 | epot = -133.470644690524 | etot = -101.574590818801 +315000 ekin = 16.366489345922 | erot = 15.8790190903233 | epot = -133.301536278224 | etot = -101.056027841979 +316000 ekin = 16.8909929849972 | erot = 15.9984636306728 | epot = -132.972647290534 | etot = -100.083190674864 +317000 ekin = 17.785292167189 | erot = 14.9039641317449 | epot = -132.500917675508 | etot = -99.8116613765746 +318000 ekin = 17.5993880908146 | erot = 14.6914071194506 | epot = -132.115571579264 | etot = -99.8247763689988 +319000 ekin = 17.8599367754211 | erot = 14.1353188496931 | epot = -131.708173655537 | etot = -99.712918030423 +320000 ekin = 18.6581032066137 | erot = 13.4331705144337 | epot = -131.273397749098 | etot = -99.1821240280507 +321000 ekin = 19.1474562630728 | erot = 12.1110703081368 | epot = -131.035243134479 | etot = -99.7767165632692 +322000 ekin = 19.8508860282636 | erot = 13.9599076713822 | epot = -131.017079844699 | etot = -97.2062861450529 +323000 ekin = 20.3434128121834 | erot = 14.5284558532583 | epot = -131.242060167605 | etot = -96.370191502163 +324000 ekin = 21.6816363054614 | erot = 11.6094198187815 | epot = -131.687828885057 | etot = -98.3967727608138 +325000 ekin = 21.7556398119963 | erot = 10.9492045533556 | epot = -132.111190356534 | etot = -99.406345991182 +326000 ekin = 22.6473350093869 | erot = 9.57702095551454 | epot = -132.448821068116 | etot = -100.224465103215 +327000 ekin = 22.9547512120162 | erot = 11.0621417409188 | epot = -132.862102217055 | etot = -98.8452092641196 +328000 ekin = 23.5737808038549 | erot = 12.6984438571557 | epot = -133.193143240814 | etot = -96.9209185798029 +329000 ekin = 23.6352335154599 | erot = 12.2956706764736 | epot = -133.395236559297 | etot = -97.4643323673633 +330000 ekin = 23.8391520228329 | erot = 12.0370047788423 | epot = -133.345382913248 | etot = -97.4692261115726 +331000 ekin = 22.8959913619489 | erot = 11.30846430113 | epot = -133.020506291975 | etot = -98.8160506288956 +332000 ekin = 21.8204000909394 | erot = 14.2756313662232 | epot = -132.689351486946 | etot = -96.5933200297831 +333000 ekin = 21.0106478016265 | erot = 13.1455024021325 | epot = -132.253491783917 | etot = -98.0973415801577 +334000 ekin = 19.9217218385571 | erot = 14.091018178305 | epot = -131.971215207996 | etot = -97.9584751911336 +335000 ekin = 19.2873748500285 | erot = 15.3215860418359 | epot = -131.85819529049 | etot = -97.2492343986257 +336000 ekin = 18.7678345301193 | erot = 16.4869510658781 | epot = -131.844352238269 | etot = -96.589566642272 +337000 ekin = 17.6131282411972 | erot = 20.227892880872 | epot = -132.091380721362 | etot = -94.2503595992928 +338000 ekin = 16.5316565058049 | erot = 20.19667842932 | epot = -132.359487287499 | etot = -95.631152352374 +339000 ekin = 15.3093289418818 | erot = 20.0585909980764 | epot = -132.598946045035 | etot = -97.2310261050771 +340000 ekin = 15.1702759209444 | erot = 19.0125223540299 | epot = -132.757880960711 | etot = -98.5750826857363 +341000 ekin = 14.6984201961113 | erot = 19.2973194359688 | epot = -132.768022329401 | etot = -98.7722826973214 +342000 ekin = 14.419185060618 | erot = 18.4871375877433 | epot = -132.715486658902 | etot = -99.8091640105411 +343000 ekin = 14.2510678270355 | erot = 17.8837836084501 | epot = -132.715877324812 | etot = -100.581025889327 +344000 ekin = 14.3088347204905 | erot = 18.3281706547507 | epot = -132.541230881633 | etot = -99.9042255063921 +345000 ekin = 14.7729752840168 | erot = 17.9928124874577 | epot = -132.203322556083 | etot = -99.4375347846084 +346000 ekin = 14.4478987349512 | erot = 14.8603324121466 | epot = -131.791226187862 | etot = -102.482995040764 +347000 ekin = 14.9495411968808 | erot = 15.0531306904129 | epot = -131.581664356582 | etot = -101.578992469288 +348000 ekin = 14.9106344526996 | erot = 16.3222170851953 | epot = -131.315204523293 | etot = -100.082352985399 +349000 ekin = 15.5640705164731 | erot = 16.6567998125757 | epot = -131.03580673161 | etot = -98.8149364025609 +350000 ekin = 15.3525255344555 | erot = 17.1589173845544 | epot = -130.684885383684 | etot = -98.1734424646738 +351000 ekin = 15.5604423853952 | erot = 14.7449001424502 | epot = -130.577479343389 | etot = -100.272136815543 +352000 ekin = 16.0213916155565 | erot = 12.9283234241451 | epot = -130.520782488219 | etot = -101.571067448518 +353000 ekin = 16.2706611268026 | erot = 13.2135527584764 | epot = -130.531272204218 | etot = -101.047058318939 +354000 ekin = 16.7551971771748 | erot = 13.6739898513455 | epot = -130.713465602543 | etot = -100.284278574022 +355000 ekin = 16.8761517885112 | erot = 13.3482375555154 | epot = -131.00169518562 | etot = -100.777305841594 +356000 ekin = 17.6119715794083 | erot = 13.1534547245203 | epot = -131.381977701561 | etot = -100.616551397633 +357000 ekin = 17.9212807392641 | erot = 14.278695302262 | epot = -131.779026398909 | etot = -99.5790503573828 +358000 ekin = 18.7258104781707 | erot = 16.7912517283134 | epot = -132.311439028535 | etot = -96.7943768220511 +359000 ekin = 19.3732736670771 | erot = 17.2739539863543 | epot = -132.879438461778 | etot = -96.2322108083466 +360000 ekin = 19.6464373761355 | erot = 16.0634856117012 | epot = -133.434958740234 | etot = -97.7250357523969 +361000 ekin = 19.7822067135547 | erot = 18.3661629834882 | epot = -133.446226940954 | etot = -95.2978572439108 +362000 ekin = 19.2258029988226 | erot = 17.5528372322332 | epot = -132.301193434443 | etot = -95.5225532033868 +363000 ekin = 19.7930261365336 | erot = 16.9646071251481 | epot = -131.995469208061 | etot = -95.2378359463791 +364000 ekin = 20.6366833282949 | erot = 18.9139523531674 | epot = -132.891077360108 | etot = -93.3404416786456 +365000 ekin = 20.3689030819221 | erot = 17.5903344904057 | epot = -132.578147300574 | etot = -94.6189097282457 +366000 ekin = 19.6055112959891 | erot = 15.9901011051967 | epot = -131.691955629683 | etot = -96.0963432284971 +367000 ekin = 18.6692190631214 | erot = 13.8437371590621 | epot = -130.921138953502 | etot = -98.4081827313182 +368000 ekin = 18.219068783416 | erot = 14.8529187740073 | epot = -130.504389467515 | etot = -97.4324019100922 +369000 ekin = 17.7629678423308 | erot = 12.4989887874946 | epot = -130.274191179522 | etot = -100.012234549696 +370000 ekin = 17.0650223978097 | erot = 13.5821596836016 | epot = -130.335687313643 | etot = -99.6885052322315 +371000 ekin = 16.7913745722517 | erot = 14.9629741940435 | epot = -130.32282870869 | etot = -98.5684799423952 +372000 ekin = 17.2307270306248 | erot = 12.9911617978282 | epot = -130.236933986417 | etot = -100.015045157964 +373000 ekin = 17.0304402846253 | erot = 13.2707537504999 | epot = -130.100796264889 | etot = -99.7996022297637 +374000 ekin = 16.0415595056889 | erot = 15.1803442269075 | epot = -129.972987311626 | etot = -98.7510835790299 +375000 ekin = 15.8176192185438 | erot = 16.9883413755264 | epot = -129.944912466272 | etot = -97.1389518722015 +376000 ekin = 15.2903747494021 | erot = 18.8068775560055 | epot = -129.965681757382 | etot = -95.8684294519739 +377000 ekin = 14.995947034047 | erot = 19.9472899539892 | epot = -129.829932831079 | etot = -94.8866958430433 +378000 ekin = 14.2959318558334 | erot = 18.7668035961228 | epot = -129.592844878311 | etot = -96.5301094263543 +379000 ekin = 13.857355471346 | erot = 17.5724093346652 | epot = -129.233821228828 | etot = -97.8040564228168 +380000 ekin = 12.8275218506783 | erot = 20.5046758847232 | epot = -128.789730014376 | etot = -95.4575322789749 +381000 ekin = 12.735162884832 | erot = 18.5613197500517 | epot = -128.390040910682 | etot = -97.0935582757987 +382000 ekin = 12.2452890160443 | erot = 20.564638156725 | epot = -128.030645015804 | etot = -95.2207178430346 +383000 ekin = 12.1080018787289 | erot = 20.1999409855048 | epot = -127.678397123719 | etot = -95.3704542594853 +384000 ekin = 11.6435047444796 | erot = 20.0195379904968 | epot = -127.335918040772 | etot = -95.6728753057953 +385000 ekin = 11.6405112732186 | erot = 19.0845996443496 | epot = -127.124973960441 | etot = -96.3998630428725 +386000 ekin = 12.1338227535956 | erot = 15.7029155804283 | epot = -127.099493323699 | etot = -99.2627549896752 +387000 ekin = 12.4448216572665 | erot = 15.9527401483909 | epot = -127.113713274559 | etot = -98.716151468902 +388000 ekin = 12.5477526743772 | erot = 15.7264339561621 | epot = -127.302269285959 | etot = -99.0280826554199 +389000 ekin = 12.7365761628926 | erot = 14.8999554020062 | epot = -127.586298095577 | etot = -99.9497665306781 +390000 ekin = 13.2018526541373 | erot = 15.5840879369083 | epot = -127.936145623289 | etot = -99.1502050322436 +391000 ekin = 13.7630478535849 | erot = 14.4376541638023 | epot = -128.303860720027 | etot = -100.103158702639 +392000 ekin = 13.7713771450355 | erot = 13.5356578275445 | epot = -128.58812747767 | etot = -101.28109250509 +393000 ekin = 14.5177182396087 | erot = 13.0863011788344 | epot = -128.867722321476 | etot = -101.263702903033 +394000 ekin = 14.7950835380052 | erot = 11.7665006681664 | epot = -129.02765872441 | etot = -102.466074518239 +395000 ekin = 15.3250550913504 | erot = 11.5930851190037 | epot = -129.381911781199 | etot = -102.463771570845 +396000 ekin = 15.7274830034877 | erot = 12.8428669141979 | epot = -129.670501062476 | etot = -101.100151144791 +397000 ekin = 15.9336057344419 | erot = 12.5423981572936 | epot = -129.882143644775 | etot = -101.40613975304 +398000 ekin = 16.1902642375988 | erot = 13.5464129112161 | epot = -129.92961516752 | etot = -100.192938018705 +399000 ekin = 16.3325461362548 | erot = 11.8125267837203 | epot = -129.86635331385 | etot = -101.721280393875 +400000 ekin = 16.2371759156548 | erot = 10.688472264068 | epot = -129.645266211183 | etot = -102.71961803146 +401000 ekin = 15.9596433115687 | erot = 10.7690637950704 | epot = -129.351599210472 | etot = -102.622892103833 +402000 ekin = 15.8915589358765 | erot = 11.8717442427545 | epot = -128.863730745308 | etot = -101.100427566677 +403000 ekin = 16.1787980975133 | erot = 11.9524066979189 | epot = -128.349870546345 | etot = -100.218665750913 +404000 ekin = 16.2559042324474 | erot = 11.7923315153145 | epot = -127.721941645185 | etot = -99.6737058974226 +405000 ekin = 15.8297631258515 | erot = 11.5147712902976 | epot = -127.044284217556 | etot = -99.6997498014074 +406000 ekin = 15.5346343103188 | erot = 10.5094970219731 | epot = -126.338765848855 | etot = -100.294634516563 +407000 ekin = 14.7958112110859 | erot = 11.3095257330351 | epot = -125.613350484068 | etot = -99.5080135399471 +408000 ekin = 14.8624029878213 | erot = 13.2220079279186 | epot = -124.727782956332 | etot = -96.6433720405917 +409000 ekin = 13.6028613042818 | erot = 13.9313059082655 | epot = -123.943236525651 | etot = -96.4090693131036 +410000 ekin = 12.9391405676151 | erot = 13.9083866084738 | epot = -123.698449973831 | etot = -96.8509227977424 +411000 ekin = 12.9511911958114 | erot = 13.2111133981956 | epot = -123.475848630892 | etot = -97.3135440368848 +412000 ekin = 13.0102946149252 | erot = 11.6293349705262 | epot = -123.312975165786 | etot = -98.6733455803344 +413000 ekin = 13.7672328255849 | erot = 12.3436014571232 | epot = -123.339406487652 | etot = -97.2285722049436 +414000 ekin = 13.9282595375335 | erot = 11.9157312379677 | epot = -123.568171704082 | etot = -97.7241809285804 +415000 ekin = 14.2112002618673 | erot = 12.6165381733728 | epot = -124.074734542967 | etot = -97.2469961077268 +416000 ekin = 14.8471585259496 | erot = 13.9090014073649 | epot = -124.918146496334 | etot = -96.1619865630192 +417000 ekin = 15.1833698247616 | erot = 15.2600269348037 | epot = -125.972782960942 | etot = -95.5293862013764 +418000 ekin = 15.0116385331976 | erot = 16.2202339191643 | epot = -127.001358515785 | etot = -95.7694860634236 +419000 ekin = 15.946640481216 | erot = 16.556706532663 | epot = -127.930826638016 | etot = -95.427479624137 +420000 ekin = 17.0030755122275 | erot = 13.8064387238821 | epot = -128.779917699183 | etot = -97.9704034630734 +421000 ekin = 17.7076999173918 | erot = 15.6607762389099 | epot = -129.712399115792 | etot = -96.3439229594902 +422000 ekin = 19.0288893821844 | erot = 16.9547249541364 | epot = -130.705406615431 | etot = -94.7217922791104 +423000 ekin = 20.0928868467255 | erot = 15.6791978827033 | epot = -131.512201888439 | etot = -95.7401171590101 +424000 ekin = 21.2867782211336 | erot = 14.7249077763209 | epot = -132.144270226839 | etot = -96.1325842293842 +425000 ekin = 22.3046811399301 | erot = 14.0135834881444 | epot = -132.584492965832 | etot = -96.2662283377575 +426000 ekin = 22.6757260607186 | erot = 14.0425771244452 | epot = -132.927022234245 | etot = -96.2087190490815 +427000 ekin = 22.9114920469756 | erot = 13.9187692374731 | epot = -133.17306480712 | etot = -96.3428035226713 +428000 ekin = 22.8833836302245 | erot = 13.3202826174428 | epot = -133.354420414982 | etot = -97.1507541673149 +429000 ekin = 23.1759582261326 | erot = 14.8508769700698 | epot = -133.395233600723 | etot = -95.3683984045205 +430000 ekin = 22.7011135257097 | erot = 14.3323835628523 | epot = -133.281782390496 | etot = -96.2482853019342 +431000 ekin = 22.4860621542188 | erot = 13.5830545588894 | epot = -133.063122899888 | etot = -96.9940061867801 +432000 ekin = 20.9926376577681 | erot = 13.3850499162301 | epot = -132.792306053964 | etot = -98.4146184799654 +433000 ekin = 20.6601187297081 | erot = 13.1353458539732 | epot = -132.632984905955 | etot = -98.8375203222734 +434000 ekin = 19.7772364576386 | erot = 12.5789641824799 | epot = -132.401261608975 | etot = -100.045060968857 +435000 ekin = 18.9180523876104 | erot = 14.9032013087131 | epot = -132.14719170047 | etot = -98.3259380041467 +436000 ekin = 18.0157320272878 | erot = 14.3516355778797 | epot = -131.928263980224 | etot = -99.5608963750566 +437000 ekin = 16.8474929436859 | erot = 12.7767873756002 | epot = -131.753136883159 | etot = -102.128856563873 +438000 ekin = 16.4671541938377 | erot = 14.4213750411729 | epot = -131.725759984879 | etot = -100.837230749868 +439000 ekin = 15.9238388746797 | erot = 15.4702902702385 | epot = -131.833740043839 | etot = -100.43961089892 +440000 ekin = 14.9768489355124 | erot = 17.3584161477327 | epot = -132.010161743274 | etot = -99.6748966600286 +441000 ekin = 14.9478235464867 | erot = 16.2706154773913 | epot = -132.172451698074 | etot = -100.954012674196 +442000 ekin = 14.5971874348284 | erot = 16.3914765923343 | epot = -132.387105996492 | etot = -101.39844196933 +443000 ekin = 14.1938972260854 | erot = 15.7500104224714 | epot = -132.637569125185 | etot = -102.693661476628 +444000 ekin = 14.2106948400759 | erot = 15.9261435937722 | epot = -132.804152949518 | etot = -102.66731451567 +445000 ekin = 14.3504745217208 | erot = 15.4757301980022 | epot = -132.870345661761 | etot = -103.044140942038 +446000 ekin = 14.0762883104816 | erot = 16.2756502679397 | epot = -132.828104290398 | etot = -102.476165711977 +447000 ekin = 14.1069696622209 | erot = 15.3943186838422 | epot = -132.926864854306 | etot = -103.425576508243 +448000 ekin = 13.8424969286477 | erot = 14.0768776395851 | epot = -133.07889196132 | etot = -105.159517393087 +449000 ekin = 14.5602094831078 | erot = 15.6501945950326 | epot = -132.967703020155 | etot = -102.757298942015 +450000 ekin = 14.9711261701579 | erot = 15.7868636107344 | epot = -132.757738590532 | etot = -101.999748809639 +451000 ekin = 14.9520831349878 | erot = 17.6569828498342 | epot = -132.602681277381 | etot = -99.9936152925592 +452000 ekin = 14.9965092624441 | erot = 17.742997702384 | epot = -132.3213447904 | etot = -99.581837825572 +453000 ekin = 14.7863093929959 | erot = 15.3601255964711 | epot = -131.845627968433 | etot = -101.699192978966 +454000 ekin = 15.1253016175455 | erot = 13.835767544551 | epot = -131.226853217639 | etot = -102.265784055542 +455000 ekin = 14.3547689605291 | erot = 15.0536928662401 | epot = -130.646123989566 | etot = -101.237662162797 +456000 ekin = 14.7873663711511 | erot = 14.6097887125708 | epot = -130.159036791418 | etot = -100.761881707696 +457000 ekin = 14.4101192581538 | erot = 14.371400529337 | epot = -129.80422976325 | etot = -101.022709975759 +458000 ekin = 14.7794232424024 | erot = 12.961786275671 | epot = -129.445895613438 | etot = -101.704686095364 +459000 ekin = 14.905480731245 | erot = 12.7036192262007 | epot = -129.120668125581 | etot = -101.511568168135 +460000 ekin = 14.1935048188216 | erot = 11.5773117937114 | epot = -128.824190440567 | etot = -103.053373828034 +461000 ekin = 13.9073192104769 | erot = 11.8465196019207 | epot = -128.567103523397 | etot = -102.813264710999 +462000 ekin = 13.6040511794357 | erot = 10.6529412012384 | epot = -128.498343339882 | etot = -104.241350959208 +463000 ekin = 13.7949695250129 | erot = 10.4405979877883 | epot = -128.633460244471 | etot = -104.39789273167 +464000 ekin = 13.9363536682094 | erot = 11.7923025500535 | epot = -128.950025580843 | etot = -103.22136936258 +465000 ekin = 14.0315715317229 | erot = 11.4183186979088 | epot = -129.399663695114 | etot = -103.949773465483 +466000 ekin = 14.4802887283481 | erot = 10.4358066575657 | epot = -129.863426573792 | etot = -104.947331187878 +467000 ekin = 14.6854676893719 | erot = 10.6584665341399 | epot = -130.272520868508 | etot = -104.928586644996 +468000 ekin = 14.5469456942364 | erot = 10.3055980169457 | epot = -130.575032240544 | etot = -105.722488529361 +469000 ekin = 15.168157151144 | erot = 11.507015709602 | epot = -130.888148525244 | etot = -104.212975664498 +470000 ekin = 15.7011319290239 | erot = 8.977646308534 | epot = -131.052840155166 | etot = -106.374061917608 +471000 ekin = 15.8582623804226 | erot = 10.1529587779977 | epot = -131.152653971397 | etot = -105.141432812977 +472000 ekin = 16.0960791677601 | erot = 10.7379394990764 | epot = -131.176700464405 | etot = -104.342681797569 +473000 ekin = 16.2469673512857 | erot = 12.0638689637426 | epot = -131.178252406718 | etot = -102.86741609169 +474000 ekin = 16.9347610623616 | erot = 13.201470118462 | epot = -131.1257886003 | etot = -100.989557419477 +475000 ekin = 16.7328496952857 | erot = 11.3426592811571 | epot = -131.071794155634 | etot = -102.996285179191 +476000 ekin = 16.2366407965404 | erot = 11.9441332898775 | epot = -131.097072928838 | etot = -102.91629884242 +477000 ekin = 16.9351367402763 | erot = 11.440591798362 | epot = -131.185160242912 | etot = -102.809431704274 +478000 ekin = 16.6616408068105 | erot = 13.9256317118027 | epot = -131.205504523652 | etot = -100.618232005039 +479000 ekin = 16.0008851258034 | erot = 12.9062911465348 | epot = -131.145780442706 | etot = -102.238604170368 +480000 ekin = 16.153051360502 | erot = 13.240187162759 | epot = -131.013990091124 | etot = -101.620751567863 +481000 ekin = 15.6997128899876 | erot = 11.8843332525322 | epot = -130.747154689635 | etot = -103.163108547116 +482000 ekin = 15.461547294599 | erot = 13.2334925131229 | epot = -130.409797459234 | etot = -101.714757651513 +483000 ekin = 14.7289085221475 | erot = 13.8000496019692 | epot = -130.027660388389 | etot = -101.498702264272 +484000 ekin = 15.1136508570559 | erot = 14.7539335670785 | epot = -129.477550930602 | etot = -99.6099665064671 +485000 ekin = 14.9321228859757 | erot = 13.8590042781607 | epot = -128.991380995111 | etot = -100.200253830975 +486000 ekin = 14.7668438833204 | erot = 12.7423551235166 | epot = -128.316975757481 | etot = -100.807776750645 +487000 ekin = 14.1678900372468 | erot = 13.0635828461302 | epot = -127.077452878479 | etot = -99.8459799951017 +488000 ekin = 14.8255095560756 | erot = 11.2316156944368 | epot = -127.051028068959 | etot = -100.993902818447 +489000 ekin = 16.3879092432496 | erot = 11.2815960546274 | epot = -128.026161431286 | etot = -100.356656133409 +490000 ekin = 16.959663291994 | erot = 10.2078247857106 | epot = -128.333865657079 | etot = -101.166377579374 +491000 ekin = 17.0348672433699 | erot = 9.25556052315784 | epot = -128.227912452425 | etot = -101.937484685897 +492000 ekin = 17.3483211459634 | erot = 11.4154185591411 | epot = -128.342672201381 | etot = -99.5789324962765 +493000 ekin = 17.2348576252696 | erot = 12.5648739147125 | epot = -128.479394212831 | etot = -98.6796626728493 +494000 ekin = 17.3038003727757 | erot = 11.5672074462369 | epot = -128.660368070501 | etot = -99.7893602514889 +495000 ekin = 17.1258919991972 | erot = 10.7494061195242 | epot = -128.839810873842 | etot = -100.964512755121 +496000 ekin = 17.318497765135 | erot = 10.2788570970333 | epot = -129.065072827865 | etot = -101.467717965696 +497000 ekin = 16.6874850161065 | erot = 10.4744793096002 | epot = -129.221329775903 | etot = -102.059365450196 +498000 ekin = 16.3405856180467 | erot = 11.3228301656308 | epot = -129.433591069646 | etot = -101.770175285969 +499000 ekin = 16.7128261882854 | erot = 13.7857259990512 | epot = -129.662041831932 | etot = -99.1634896445952 +500000 ekin = 16.9053910911621 | erot = 13.0780218271034 | epot = -129.878668968014 | etot = -99.8952560497487 +501000 ekin = 17.0172390257773 | erot = 14.4629157974909 | epot = -130.073458906796 | etot = -98.5933040835274 +502000 ekin = 17.1282261586988 | erot = 14.9539774859395 | epot = -130.221972157653 | etot = -98.139768513015 +503000 ekin = 17.5546036332384 | erot = 14.0883470413025 | epot = -130.278172755496 | etot = -98.6352220809554 +504000 ekin = 17.7985001597182 | erot = 14.3816843432498 | epot = -130.048618111128 | etot = -97.8684336081601 +505000 ekin = 18.5307913625694 | erot = 12.7305066490212 | epot = -129.690487363962 | etot = -98.4291893523712 +506000 ekin = 18.4661491726515 | erot = 12.0237334573043 | epot = -129.398673769567 | etot = -98.908791139611 +507000 ekin = 18.8565072195484 | erot = 11.6213689291001 | epot = -129.173042833474 | etot = -98.6951666848255 +508000 ekin = 18.3032025118119 | erot = 12.724843938206 | epot = -128.981326874503 | etot = -97.9532804244849 +509000 ekin = 18.6502737002307 | erot = 14.0272268632987 | epot = -128.895304531304 | etot = -96.2178039677745 +510000 ekin = 18.0277632428527 | erot = 13.4299302877474 | epot = -128.922916440059 | etot = -97.4652229094587 +511000 ekin = 17.5260110563993 | erot = 13.8282341255303 | epot = -128.903349958923 | etot = -97.5491047769936 +512000 ekin = 17.5517145472481 | erot = 13.3745126006227 | epot = -128.752491335774 | etot = -97.8262641879036 +513000 ekin = 17.1517712141475 | erot = 14.4018924631723 | epot = -128.640382924002 | etot = -97.0867192466822 +514000 ekin = 17.1581698605642 | erot = 15.1222296324458 | epot = -128.708034248345 | etot = -96.4276347553345 +515000 ekin = 15.8051374112764 | erot = 16.1563790359802 | epot = -128.850754192543 | etot = -96.8892377452867 +516000 ekin = 16.5271623960638 | erot = 18.5505467406792 | epot = -128.839438973065 | etot = -93.7617298363215 +517000 ekin = 16.4868139127013 | erot = 17.8014401654955 | epot = -128.74253830514 | etot = -94.4542842269433 +518000 ekin = 16.1006166424232 | erot = 17.5543821079202 | epot = -128.636126775695 | etot = -94.9811280253518 +519000 ekin = 15.1704632807069 | erot = 15.8604600527579 | epot = -128.481628515987 | etot = -97.4507051825225 +520000 ekin = 14.6622666235346 | erot = 15.5338712986971 | epot = -128.255685868565 | etot = -98.0595479463329 +521000 ekin = 14.3504805791432 | erot = 15.6899297514092 | epot = -128.075540396984 | etot = -98.0351300664311 +522000 ekin = 15.0477672454033 | erot = 15.2642093540337 | epot = -127.956172830119 | etot = -97.6441962306822 +523000 ekin = 14.767767681747 | erot = 13.5814717851208 | epot = -127.539779507626 | etot = -99.1905400407585 +524000 ekin = 14.6069196455603 | erot = 14.0177887916875 | epot = -126.88932478628 | etot = -98.2646163490319 +525000 ekin = 14.081308023724 | erot = 15.3056367474803 | epot = -127.428384894989 | etot = -98.0414401237848 +526000 ekin = 14.3879654378154 | erot = 15.628104596299 | epot = -128.290587621559 | etot = -98.2745175874442 +527000 ekin = 15.0091258995447 | erot = 14.9442651630367 | epot = -128.322770264793 | etot = -98.3693792022119 +528000 ekin = 15.1924000588665 | erot = 15.1405044413986 | epot = -128.275488437959 | etot = -97.9425839376937 +529000 ekin = 14.7608909739065 | erot = 15.3127643348495 | epot = -128.247700144926 | etot = -98.1740448361703 +530000 ekin = 15.3870586818276 | erot = 17.9585974777292 | epot = -128.291764568292 | etot = -94.9461084087352 +531000 ekin = 15.8046429679375 | erot = 16.7231918317401 | epot = -128.52991188429 | etot = -96.0020770846121 +532000 ekin = 15.918762785565 | erot = 16.3467928267805 | epot = -129.051901123749 | etot = -96.7863455114031 +533000 ekin = 16.2642911492058 | erot = 16.5689918544283 | epot = -129.745297141318 | etot = -96.9120141376836 +534000 ekin = 15.7517561484693 | erot = 18.8923343381611 | epot = -130.719587510081 | etot = -96.0754970234509 +535000 ekin = 15.8908651165416 | erot = 19.6077755379398 | epot = -131.691278516183 | etot = -96.1926378617015 +536000 ekin = 15.657422720842 | erot = 19.6944676458463 | epot = -132.625422408951 | etot = -97.2735320422625 +537000 ekin = 16.0881374426079 | erot = 20.4410414617136 | epot = -133.669156764979 | etot = -97.1399778606577 +538000 ekin = 15.9042666213089 | erot = 21.6016620321202 | epot = -134.68322491116 | etot = -97.1772962577309 +539000 ekin = 15.9378287613458 | erot = 21.4872325025689 | epot = -135.446877093373 | etot = -98.0218158294586 +540000 ekin = 15.6112840095225 | erot = 21.4497699911127 | epot = -135.957890823285 | etot = -98.8968368226501 +541000 ekin = 15.9288741786483 | erot = 19.8309966465166 | epot = -136.120934942516 | etot = -100.361064117351 +542000 ekin = 16.1419860736591 | erot = 17.9479523532218 | epot = -135.988037745877 | etot = -101.898099318996 +543000 ekin = 15.1824354162597 | erot = 16.8517890600258 | epot = -135.718162913889 | etot = -103.683938437604 +544000 ekin = 15.1827135168603 | erot = 15.0048696624577 | epot = -135.530755245336 | etot = -105.343172066018 +545000 ekin = 15.2741156854232 | erot = 15.8309704071885 | epot = -135.335682223801 | etot = -104.230596131189 +546000 ekin = 15.3924194729537 | erot = 14.2326619353906 | epot = -135.146089024587 | etot = -105.521007616243 +547000 ekin = 15.5751107564637 | erot = 13.9850378083498 | epot = -134.926334665874 | etot = -105.366186101061 +548000 ekin = 15.6139233872879 | erot = 15.2105492461662 | epot = -134.785867443372 | etot = -103.961394809917 +549000 ekin = 15.9319687156595 | erot = 15.5397222622966 | epot = -134.796303225495 | etot = -103.324612247539 +550000 ekin = 16.234796236126 | erot = 15.7998070510281 | epot = -134.850172284878 | etot = -102.815568997724 +551000 ekin = 16.3550656020587 | erot = 16.6976335106374 | epot = -134.834096493945 | etot = -101.781397381248 +552000 ekin = 16.7982250295082 | erot = 16.4108095890454 | epot = -134.741291181816 | etot = -101.532256563263 +553000 ekin = 16.6471135162259 | erot = 15.2737640610373 | epot = -134.450617410391 | etot = -102.529739833128 +554000 ekin = 16.3112091588779 | erot = 15.8022473729795 | epot = -134.007855613491 | etot = -101.894399081633 +555000 ekin = 15.7348233908133 | erot = 15.5059388504751 | epot = -133.433578685387 | etot = -102.192816444099 +556000 ekin = 15.4281960559873 | erot = 16.9241016935445 | epot = -133.073663452995 | etot = -100.721365703463 +557000 ekin = 14.7744254644961 | erot = 16.8791586531569 | epot = -133.076161177793 | etot = -101.42257706014 +558000 ekin = 14.3343095894577 | erot = 17.4876123230497 | epot = -132.797942898459 | etot = -100.976020985951 +559000 ekin = 14.4150967544258 | erot = 17.0562125021645 | epot = -132.359702332896 | etot = -100.888393076306 +560000 ekin = 14.2886839234454 | erot = 15.3656565141194 | epot = -131.965932895964 | etot = -102.311592458399 +561000 ekin = 14.4055433812606 | erot = 14.49600350596 | epot = -131.509933125069 | etot = -102.608386237849 +562000 ekin = 13.8753316850914 | erot = 16.0129944792554 | epot = -131.36607800742 | etot = -101.477751843073 +563000 ekin = 14.3166497861359 | erot = 15.6497012412811 | epot = -131.389436334525 | etot = -101.423085307108 +564000 ekin = 14.9444351561269 | erot = 14.8671616481941 | epot = -131.509916958159 | etot = -101.698320153838 +565000 ekin = 14.9840128733637 | erot = 14.7409927208675 | epot = -131.690758822109 | etot = -101.965753227878 +566000 ekin = 14.6433599870639 | erot = 13.7649316156739 | epot = -131.839622590928 | etot = -103.43133098819 +567000 ekin = 14.8198853756067 | erot = 12.1213853551919 | epot = -132.041023188438 | etot = -105.099752457639 +568000 ekin = 14.5868002517378 | erot = 12.9304551056786 | epot = -132.179975682384 | etot = -104.662720324968 +569000 ekin = 14.4021331261604 | erot = 12.4240110720475 | epot = -132.286232960564 | etot = -105.460088762356 +570000 ekin = 13.7778229675881 | erot = 11.6082627883511 | epot = -132.33298375932 | etot = -106.94689800338 +571000 ekin = 13.9648715298097 | erot = 11.3524654271521 | epot = -132.363295531801 | etot = -107.045958574839 +572000 ekin = 13.8107293610983 | erot = 13.8613894066824 | epot = -132.331162117028 | etot = -104.659043349247 +573000 ekin = 13.9371184623306 | erot = 12.2414755746739 | epot = -132.193123149789 | etot = -106.014529112784 +574000 ekin = 13.4323120702288 | erot = 12.830383211662 | epot = -132.070898945157 | etot = -105.808203663267 +575000 ekin = 14.2619757827425 | erot = 12.4019752034107 | epot = -131.904315635128 | etot = -105.240364648975 +576000 ekin = 14.3013943500202 | erot = 13.1130761591535 | epot = -131.651722356672 | etot = -104.237251847498 +577000 ekin = 13.8761533925322 | erot = 11.5775193912968 | epot = -131.354888112826 | etot = -105.901215328997 +578000 ekin = 12.9607997314117 | erot = 11.474611691305 | epot = -130.997933169007 | etot = -106.56252174629 +579000 ekin = 12.6094040635563 | erot = 11.503345002677 | epot = -130.579175616204 | etot = -106.466426549971 +580000 ekin = 11.8222758511646 | erot = 11.3314724877752 | epot = -130.044918816031 | etot = -106.891170477091 +581000 ekin = 11.5623099891038 | erot = 11.5204236717994 | epot = -129.459203984987 | etot = -106.376470324083 +582000 ekin = 11.0908793705015 | erot = 10.6909997165271 | epot = -128.99217590891 | etot = -107.210296821882 +583000 ekin = 10.0357308165672 | erot = 10.9504193493993 | epot = -128.761952459723 | etot = -107.775802293756 +584000 ekin = 9.96979580895644 | erot = 9.87641882825156 | epot = -128.739676965292 | etot = -108.893462328084 +585000 ekin = 10.3714607356325 | erot = 10.9356679379603 | epot = -128.965365875863 | etot = -107.65823720227 +586000 ekin = 10.4116016162334 | erot = 10.2113529207472 | epot = -129.368180678409 | etot = -108.745226141428 +587000 ekin = 10.237089300975 | erot = 11.7541762306805 | epot = -129.776818849233 | etot = -107.785553317577 +588000 ekin = 11.1220742099154 | erot = 11.0556200106363 | epot = -130.220508468425 | etot = -108.042814247874 +589000 ekin = 11.0340592312317 | erot = 11.7512538500335 | epot = -130.620979376897 | etot = -107.835666295632 +590000 ekin = 10.9311472445812 | erot = 10.8194747946168 | epot = -130.907016299035 | etot = -109.156394259837 +591000 ekin = 10.8163024481065 | erot = 11.9185941116031 | epot = -130.678625125208 | etot = -107.943728565498 +592000 ekin = 10.2172937646583 | erot = 12.6790802107598 | epot = -130.919975024198 | etot = -108.023601048779 +593000 ekin = 10.2938420054994 | erot = 12.9983490935077 | epot = -131.559728955501 | etot = -108.267537856494 +594000 ekin = 10.461577369823 | erot = 11.856264304853 | epot = -131.741951596953 | etot = -109.424109922277 +595000 ekin = 11.056901905874 | erot = 13.1301785758932 | epot = -131.890307818448 | etot = -107.703227336681 +596000 ekin = 11.0132919720099 | erot = 13.9466596433744 | epot = -132.089150727953 | etot = -107.129199112568 +597000 ekin = 10.8378272336451 | erot = 14.3090562620938 | epot = -132.10967433948 | etot = -106.962790843741 +598000 ekin = 11.1396964341323 | erot = 15.2201613294321 | epot = -132.110967353142 | etot = -105.751109589577 +599000 ekin = 11.4366693174268 | erot = 15.9290474447925 | epot = -132.179576664893 | etot = -104.813859902674 +600000 ekin = 11.853069506235 | erot = 16.6980554217788 | epot = -132.413213746698 | etot = -103.862088818684 +601000 ekin = 11.3731393014526 | erot = 16.8988693116771 | epot = -132.603665782831 | etot = -104.331657169701 +602000 ekin = 11.6288846916753 | erot = 17.3084169077548 | epot = -132.790978516308 | etot = -103.853676916878 +603000 ekin = 11.7283808351674 | erot = 15.8876229233384 | epot = -132.845370173479 | etot = -105.229366414973 +604000 ekin = 11.44401932352 | erot = 16.4551108016216 | epot = -132.758081124222 | etot = -104.858950999081 +605000 ekin = 11.7633043618998 | erot = 15.1811098330878 | epot = -132.421221692429 | etot = -105.476807497441 +606000 ekin = 12.1214438326343 | erot = 13.102235854812 | epot = -131.857167552501 | etot = -106.633487865055 +607000 ekin = 12.2353560435281 | erot = 12.9094585695507 | epot = -131.029223534431 | etot = -105.884408921352 +608000 ekin = 13.0019096138754 | erot = 12.6971647076221 | epot = -130.064319041703 | etot = -104.365244720205 +609000 ekin = 12.8925710430578 | erot = 12.2805351934011 | epot = -129.204447610614 | etot = -104.031341374155 +610000 ekin = 13.0900707944407 | erot = 12.0421993054041 | epot = -128.472375430258 | etot = -103.340105330413 +611000 ekin = 13.1247948731074 | erot = 13.1256764839786 | epot = -127.822619969903 | etot = -101.572148612818 +612000 ekin = 13.3183191664132 | erot = 12.96389541794 | epot = -127.296224301128 | etot = -101.014009716775 +613000 ekin = 13.9769629953256 | erot = 11.2865295624435 | epot = -127.055718105206 | etot = -101.792225547436 +614000 ekin = 14.3890395543953 | erot = 9.9248812934263 | epot = -127.074730201449 | etot = -102.760809353627 +615000 ekin = 14.6567050561459 | erot = 9.95992749791948 | epot = -127.478583088677 | etot = -102.861950534611 +616000 ekin = 15.2016814148893 | erot = 9.73164395406493 | epot = -128.043934938619 | etot = -103.110609569665 +617000 ekin = 16.0807025297027 | erot = 9.98598225137266 | epot = -128.723798364128 | etot = -102.657113583052 +618000 ekin = 17.1570301245589 | erot = 10.7358136674337 | epot = -129.417791581699 | etot = -101.524947789706 +619000 ekin = 18.2645203968826 | erot = 9.8387819670336 | epot = -130.058651014826 | etot = -101.95534865091 +620000 ekin = 18.2329353345973 | erot = 10.6434570665445 | epot = -130.794480704669 | etot = -101.918088303528 +621000 ekin = 19.0631853488392 | erot = 11.0524598837306 | epot = -131.52467427776 | etot = -101.40902904519 +622000 ekin = 19.0814697452848 | erot = 9.78841080836808 | epot = -131.948328552335 | etot = -103.078447998682 +623000 ekin = 19.6689115793648 | erot = 10.1108317760386 | epot = -132.182115057445 | etot = -102.402371702042 +624000 ekin = 20.1424435622364 | erot = 9.65005263120131 | epot = -132.29920261852 | etot = -102.506706425083 +625000 ekin = 20.1789761692576 | erot = 9.23340661934284 | epot = -132.290886616266 | etot = -102.878503827665 +626000 ekin = 19.8331329644991 | erot = 9.3446297079685 | epot = -132.226747350546 | etot = -103.048984678079 +627000 ekin = 19.7699917865906 | erot = 10.2063458557855 | epot = -132.017759980705 | etot = -102.041422338329 +628000 ekin = 18.882283265158 | erot = 11.0882601804713 | epot = -131.239811992474 | etot = -101.269268546845 +629000 ekin = 17.8242062169103 | erot = 11.1109911962111 | epot = -130.767645094112 | etot = -101.832447680991 +630000 ekin = 17.3117221567737 | erot = 12.3442278894691 | epot = -130.769105668562 | etot = -101.113155622319 +631000 ekin = 16.6822887154981 | erot = 12.2752035787203 | epot = -130.265480905641 | etot = -101.307988611422 +632000 ekin = 15.9183023976893 | erot = 12.1344670714203 | epot = -129.709637897154 | etot = -101.656868428045 +633000 ekin = 15.8222932056193 | erot = 12.1446443747701 | epot = -129.264109348895 | etot = -101.297171768506 +634000 ekin = 15.5294990051235 | erot = 12.7487113053321 | epot = -128.880873430724 | etot = -100.602663120268 +635000 ekin = 14.9379626100724 | erot = 10.4365299701931 | epot = -128.516843327075 | etot = -103.14235074681 +636000 ekin = 14.2852533918016 | erot = 11.0630154584387 | epot = -128.345040012588 | etot = -102.996771162348 +637000 ekin = 14.4078244478272 | erot = 11.3085354080839 | epot = -128.340632215988 | etot = -102.624272360077 +638000 ekin = 14.7529412454464 | erot = 14.1213788652934 | epot = -128.390352919974 | etot = -99.5160328092347 +639000 ekin = 14.043316889061 | erot = 14.9971425784089 | epot = -128.430633485756 | etot = -99.3901740182862 +640000 ekin = 14.6298336226098 | erot = 15.9727938774897 | epot = -128.496604272929 | etot = -97.8939767728293 +641000 ekin = 15.3122061230573 | erot = 14.4774681815629 | epot = -128.621986682022 | etot = -98.8323123774021 +642000 ekin = 15.2890375006629 | erot = 14.9559327924486 | epot = -128.670108235029 | etot = -98.4251379419172 +643000 ekin = 15.5837329334813 | erot = 12.7894488254017 | epot = -128.794257348761 | etot = -100.421075589878 +644000 ekin = 15.6301920123022 | erot = 12.7652946748823 | epot = -128.920720014312 | etot = -100.525233327127 +645000 ekin = 16.3030902027485 | erot = 14.0541414816075 | epot = -129.049082733824 | etot = -98.6918510494677 +646000 ekin = 16.387120508912 | erot = 12.9699759961764 | epot = -129.005812913628 | etot = -99.6487164085396 +647000 ekin = 16.7825340632155 | erot = 12.4375474757415 | epot = -128.955788501865 | etot = -99.7357069629082 +648000 ekin = 17.0345267264513 | erot = 11.498688698786 | epot = -129.004379745517 | etot = -100.47116432028 +649000 ekin = 16.9014474492138 | erot = 10.7890889406651 | epot = -129.260191565824 | etot = -101.569655175945 +650000 ekin = 16.8382079727115 | erot = 11.8050330618057 | epot = -129.589908653889 | etot = -100.946667619371 +651000 ekin = 17.4628898229135 | erot = 12.660223006772 | epot = -130.068881730979 | etot = -99.945768901294 +652000 ekin = 17.4703226613751 | erot = 13.5606875051042 | epot = -130.491175025567 | etot = -99.4601648590877 +653000 ekin = 18.1727773843547 | erot = 12.9136750169098 | epot = -130.851123572071 | etot = -99.764671170807 +654000 ekin = 17.6403472545997 | erot = 13.2086323043293 | epot = -131.161919457442 | etot = -100.312939898513 +655000 ekin = 18.0364471374451 | erot = 12.730673315801 | epot = -131.279484009004 | etot = -100.512363555758 +656000 ekin = 17.5019828887948 | erot = 13.0457124380727 | epot = -131.215680922562 | etot = -100.667985595694 +657000 ekin = 16.4993263604709 | erot = 13.8475092591096 | epot = -131.083864393325 | etot = -100.737028773744 +658000 ekin = 16.2103148943266 | erot = 14.4272792701112 | epot = -130.758953393232 | etot = -100.121359228794 +659000 ekin = 15.3155231334765 | erot = 15.300672911428 | epot = -130.299493596426 | etot = -99.6832975515214 +660000 ekin = 14.7775646296185 | erot = 14.318768789963 | epot = -129.835015391247 | etot = -100.738681971665 +661000 ekin = 14.6211939768974 | erot = 14.3018056728567 | epot = -129.467486689383 | etot = -100.544487039629 +662000 ekin = 13.8033290738663 | erot = 14.0167939749792 | epot = -129.088469148259 | etot = -101.268346099414 +663000 ekin = 13.3517604154004 | erot = 12.9953072838245 | epot = -129.00407734233 | etot = -102.657009643105 +664000 ekin = 13.164869401324 | erot = 12.3003668005885 | epot = -129.280833610532 | etot = -103.81559740862 +665000 ekin = 12.7516240761356 | erot = 13.46957828534 | epot = -129.642610115282 | etot = -103.421407753806 +666000 ekin = 12.428601414422 | erot = 15.1092276692713 | epot = -130.152421315356 | etot = -102.614592231662 +667000 ekin = 12.3652219511648 | erot = 15.4128826625787 | epot = -130.799059207917 | etot = -103.020954594173 +668000 ekin = 12.8158537102181 | erot = 14.5582755806601 | epot = -131.364605360156 | etot = -103.990476069278 +669000 ekin = 12.8102296122185 | erot = 14.5120954654184 | epot = -131.945100023905 | etot = -104.622774946268 +670000 ekin = 13.3502521648354 | erot = 15.4295134171481 | epot = -132.394803265261 | etot = -103.615037683278 +671000 ekin = 13.8108076753136 | erot = 16.0688444279687 | epot = -132.838606751597 | etot = -102.958954648315 +672000 ekin = 14.5838232105893 | erot = 15.3125733086222 | epot = -133.30925125661 | etot = -103.412854737399 +673000 ekin = 15.1742132287406 | erot = 16.4381989218504 | epot = -133.906648069242 | etot = -102.294235918651 +674000 ekin = 16.1859219219369 | erot = 15.8377995716349 | epot = -134.49689701807 | etot = -102.473175524498 +675000 ekin = 17.3446680932935 | erot = 13.3475717655493 | epot = -134.852992481676 | etot = -104.160752622833 +676000 ekin = 17.4346563797699 | erot = 12.0386615114386 | epot = -134.994900006578 | etot = -105.521582115369 +677000 ekin = 17.7972067821998 | erot = 11.5890865288702 | epot = -134.955733437646 | etot = -105.569440126576 +678000 ekin = 18.4780404610739 | erot = 10.6707684108267 | epot = -134.706550145781 | etot = -105.55774127388 +679000 ekin = 19.4115608214934 | erot = 11.2357386443761 | epot = -134.337308860919 | etot = -103.69000939505 +680000 ekin = 19.2638935241275 | erot = 10.1305651627585 | epot = -133.928210028253 | etot = -104.533751341367 +681000 ekin = 19.6700539624928 | erot = 10.3454431083984 | epot = -133.521042310882 | etot = -103.505545239991 +682000 ekin = 19.3359998209106 | erot = 9.52465902330683 | epot = -132.975182489739 | etot = -104.114523645522 +683000 ekin = 19.4041793989297 | erot = 10.2693839085273 | epot = -132.357095197692 | etot = -102.683531890235 +684000 ekin = 19.026166211252 | erot = 9.93456762161751 | epot = -131.560535171842 | etot = -102.599801338972 +685000 ekin = 18.6259956808663 | erot = 9.04733455903983 | epot = -130.661849534635 | etot = -102.988519294729 +686000 ekin = 18.3252193809328 | erot = 8.74164773568646 | epot = -129.722434721725 | etot = -102.655567605106 +687000 ekin = 18.2985913889226 | erot = 6.9010094761216 | epot = -128.761264951561 | etot = -103.561664086517 +688000 ekin = 17.1315904753568 | erot = 8.37223490765269 | epot = -127.790766521658 | etot = -102.286941138649 +689000 ekin = 16.0662619762064 | erot = 8.69935614114344 | epot = -126.797769670867 | etot = -102.032151553517 +690000 ekin = 15.5579892808636 | erot = 8.12582832183317 | epot = -125.826625319233 | etot = -102.142807716536 +691000 ekin = 15.1272914825974 | erot = 9.02318757728052 | epot = -125.001806902334 | etot = -100.851327842456 +692000 ekin = 14.6723236215967 | erot = 10.703400172422 | epot = -124.169319486656 | etot = -98.7935956926376 +693000 ekin = 13.8886966370099 | erot = 11.671116130368 | epot = -123.541189168181 | etot = -97.9813764008029 +694000 ekin = 13.1382011026418 | erot = 13.5283479389415 | epot = -123.194036250492 | etot = -96.5274872089086 +695000 ekin = 12.0964926850945 | erot = 13.1995540694749 | epot = -122.915258292391 | etot = -97.6192115378217 +696000 ekin = 11.3281129967711 | erot = 14.9673424290163 | epot = -122.804736868637 | etot = -96.5092814428495 +697000 ekin = 11.0523142434049 | erot = 15.1316462810217 | epot = -122.885904665358 | etot = -96.7019441409312 +698000 ekin = 10.4013795972853 | erot = 16.2296085385526 | epot = -122.998327173131 | etot = -96.3673390372936 +699000 ekin = 10.4403816572152 | erot = 17.0183625907827 | epot = -123.009031610283 | etot = -95.550287362285 +700000 ekin = 9.79780839313734 | erot = 13.9825013046653 | epot = -123.10177535537 | etot = -99.3214656575673 +701000 ekin = 10.0228331203457 | erot = 14.5402014480765 | epot = -123.331702326704 | etot = -98.7686677582819 +702000 ekin = 10.1583370722205 | erot = 14.0156743582463 | epot = -123.641637799928 | etot = -99.467626369461 +703000 ekin = 10.7504295035149 | erot = 13.7545908103613 | epot = -124.16407794377 | etot = -99.6590576298937 +704000 ekin = 11.0555457093456 | erot = 13.5050758987755 | epot = -124.646963748962 | etot = -100.086342140841 +705000 ekin = 11.2294460878403 | erot = 13.0729572110628 | epot = -125.183340489607 | etot = -100.880937190704 +706000 ekin = 11.1960604441277 | erot = 13.6558393018561 | epot = -125.346823029996 | etot = -100.494923284012 +707000 ekin = 11.5224708970186 | erot = 14.2142328387688 | epot = -125.594023659238 | etot = -99.8573199234503 +708000 ekin = 12.4522885138737 | erot = 14.0068393183376 | epot = -126.522280655039 | etot = -100.063152822827 +709000 ekin = 13.1367332092944 | erot = 15.5082067332368 | epot = -127.446760898718 | etot = -98.8018209561866 +710000 ekin = 12.8636357026688 | erot = 16.6255199392494 | epot = -127.91771154272 | etot = -98.4285559008017 +711000 ekin = 12.7984924165004 | erot = 15.2391346521185 | epot = -128.148144543905 | etot = -100.110517475286 +712000 ekin = 13.2202326011118 | erot = 13.6182521364317 | epot = -128.236609333929 | etot = -101.398124596385 +713000 ekin = 13.3090397213361 | erot = 13.981639493869 | epot = -128.200674077415 | etot = -100.90999486221 +714000 ekin = 13.8985073914253 | erot = 13.0863826773607 | epot = -128.10019620519 | etot = -101.115306136404 +715000 ekin = 13.885996905945 | erot = 12.9948094828465 | epot = -127.930101523036 | etot = -101.049295134245 +716000 ekin = 14.106857389279 | erot = 14.0369623093788 | epot = -127.800480905385 | etot = -99.656661206727 +717000 ekin = 14.4540296672478 | erot = 13.4757152487838 | epot = -127.824643226067 | etot = -99.8948983100352 +718000 ekin = 14.1953181204468 | erot = 15.6667330495239 | epot = -128.022904943184 | etot = -98.160853773213 +719000 ekin = 14.4864245735426 | erot = 15.7386323499058 | epot = -128.178727752281 | etot = -97.9536708288325 +720000 ekin = 13.9269939971496 | erot = 15.226043410616 | epot = -128.430679285323 | etot = -99.2776418775573 +721000 ekin = 13.6327433698081 | erot = 15.7080046828304 | epot = -128.900974847994 | etot = -99.5602267953555 +722000 ekin = 13.4788212014213 | erot = 16.9760910626494 | epot = -129.353908351043 | etot = -98.8989960869721 +723000 ekin = 13.3028761637196 | erot = 18.2775912497898 | epot = -129.700083283666 | etot = -98.1196158701566 +724000 ekin = 12.6691752727764 | erot = 16.5973718983537 | epot = -129.830238522371 | etot = -100.563691351241 +725000 ekin = 12.3070413253506 | erot = 15.8887922487905 | epot = -129.840396026009 | etot = -101.644562451868 +726000 ekin = 12.2707495639318 | erot = 15.0780506801526 | epot = -129.667036656087 | etot = -102.318236412003 +727000 ekin = 11.5925214307991 | erot = 15.4249879348656 | epot = -129.370935347703 | etot = -102.353425982038 +728000 ekin = 10.7216103683335 | erot = 15.4824090451025 | epot = -128.927805844505 | etot = -102.723786431069 +729000 ekin = 11.2601188060696 | erot = 14.6107591810147 | epot = -128.387799931657 | etot = -102.516921944572 +730000 ekin = 11.7350431387574 | erot = 14.3631564348304 | epot = -128.11528516637 | etot = -102.017085592782 +731000 ekin = 12.1649383518147 | erot = 12.5709808362469 | epot = -128.259955131528 | etot = -103.524035943466 +732000 ekin = 12.8330950236671 | erot = 13.1957218916743 | epot = -128.591480868645 | etot = -102.562663953304 +733000 ekin = 14.0579021361009 | erot = 12.4721190808736 | epot = -129.01668896584 | etot = -102.486667748865 +734000 ekin = 15.1110844917245 | erot = 14.1564583690187 | epot = -129.658961966441 | etot = -100.391419105698 +735000 ekin = 16.0197435513465 | erot = 15.7506353743269 | epot = -130.095893938393 | etot = -98.3255150127193 +736000 ekin = 16.6945847921112 | erot = 14.0449347923322 | epot = -130.436816706858 | etot = -99.6972971224144 +737000 ekin = 17.3343138190244 | erot = 14.3742554067661 | epot = -130.740810773402 | etot = -99.0322415476119 +738000 ekin = 18.8981484545265 | erot = 12.9357766278087 | epot = -131.007399503818 | etot = -99.1734744214827 +739000 ekin = 19.2988391210311 | erot = 12.1612391227699 | epot = -131.273954699358 | etot = -99.8138764555575 +740000 ekin = 20.2335502456846 | erot = 13.8707762253188 | epot = -131.518858021729 | etot = -97.4145315507254 +741000 ekin = 20.5999936430606 | erot = 13.56045545266 | epot = -131.597958334198 | etot = -97.437509238477 +742000 ekin = 20.2070060967488 | erot = 13.4720713375906 | epot = -131.574160466543 | etot = -97.8950830322039 +743000 ekin = 19.3231984278316 | erot = 13.0245409747774 | epot = -131.570025323295 | etot = -99.2222859206864 +744000 ekin = 19.0692503390929 | erot = 13.3141559483165 | epot = -131.341759093758 | etot = -98.9583528063482 +745000 ekin = 18.7189292498279 | erot = 12.7860415040493 | epot = -130.958428498735 | etot = -99.4534577448577 +746000 ekin = 18.6864477092219 | erot = 13.3388758164248 | epot = -130.47236608065 | etot = -98.4470425550029 +747000 ekin = 18.3173313250173 | erot = 13.5192048925161 | epot = -129.93934086301 | etot = -98.102804645477 +748000 ekin = 17.2338254873791 | erot = 14.3282887100115 | epot = -129.639135690737 | etot = -98.0770214933465 +749000 ekin = 17.217794260759 | erot = 12.2095279173813 | epot = -129.677956076542 | etot = -100.250633898402 +750000 ekin = 17.322354821532 | erot = 12.9101450561862 | epot = -130.009913913551 | etot = -99.7774140358331 +751000 ekin = 17.3874781254986 | erot = 13.6449565123365 | epot = -130.565759755778 | etot = -99.5333251179431 +752000 ekin = 17.7210871961908 | erot = 13.2189598604734 | epot = -131.250107148602 | etot = -100.310060091938 +753000 ekin = 18.6045637166674 | erot = 12.3786799107882 | epot = -132.230628292626 | etot = -101.24738466517 +754000 ekin = 18.5359048037749 | erot = 13.4243859321944 | epot = -133.339419375854 | etot = -101.379128639884 +755000 ekin = 18.9630806091571 | erot = 12.5884391627457 | epot = -134.353323108397 | etot = -102.801803336494 +756000 ekin = 19.1389525652221 | erot = 13.6257967260262 | epot = -135.183874892501 | etot = -102.419125601253 +757000 ekin = 19.2074021502121 | erot = 14.6033526373093 | epot = -135.874252378344 | etot = -102.063497590823 +758000 ekin = 19.1121796439063 | erot = 14.9565159725825 | epot = -136.206305523299 | etot = -102.13760990681 +759000 ekin = 19.1423318788173 | erot = 18.5890624901826 | epot = -136.048218209446 | etot = -98.3168238404462 +760000 ekin = 19.5311507779804 | erot = 16.9319255613276 | epot = -135.196917226891 | etot = -98.7338408875827 +761000 ekin = 18.6147988920608 | erot = 15.6150997729969 | epot = -133.761721489726 | etot = -99.5318228246688 +762000 ekin = 17.8898312713857 | erot = 14.3919784323134 | epot = -132.063295505182 | etot = -99.7814858014828 +763000 ekin = 16.6014084140999 | erot = 13.8632351276383 | epot = -130.323724537176 | etot = -99.8590809954376 +764000 ekin = 15.6584053040862 | erot = 12.9328227142933 | epot = -128.610819336276 | etot = -100.019591317897 +765000 ekin = 14.9788909650146 | erot = 12.5622335735393 | epot = -127.241908830151 | etot = -99.7007842915971 +766000 ekin = 14.5477167314164 | erot = 13.7746272613197 | epot = -126.118360786895 | etot = -97.7960167941586 +767000 ekin = 13.785151386018 | erot = 13.0054724982038 | epot = -124.957942870215 | etot = -98.1673189859932 +768000 ekin = 12.7299307163282 | erot = 14.3330120672192 | epot = -124.073635373819 | etot = -97.0106925902719 +769000 ekin = 12.5663714093458 | erot = 15.7541397725442 | epot = -124.280056400595 | etot = -95.9595452187048 +770000 ekin = 12.6586268245375 | erot = 15.8205064764627 | epot = -124.797338115948 | etot = -96.3182048149479 +771000 ekin = 12.7420905608413 | erot = 15.5161183558408 | epot = -125.41812612012 | etot = -97.1599172034378 +772000 ekin = 13.3752757505982 | erot = 16.3556575181108 | epot = -126.376667550792 | etot = -96.6457342820827 +773000 ekin = 13.9072386557489 | erot = 15.8251712655802 | epot = -127.434400026241 | etot = -97.7019901049119 +774000 ekin = 14.8039326477388 | erot = 16.8286892916392 | epot = -128.483851139656 | etot = -96.8512292002783 +775000 ekin = 15.178405990197 | erot = 17.1855437769234 | epot = -129.533536322552 | etot = -97.1695865554315 +776000 ekin = 16.0355953059781 | erot = 16.2149945035646 | epot = -130.461588087407 | etot = -98.2109982778643 +777000 ekin = 16.5740725735003 | erot = 16.2769620755091 | epot = -131.129471274419 | etot = -98.2784366254093 +778000 ekin = 16.5914878474125 | erot = 16.8822871437972 | epot = -131.582835524617 | etot = -98.1090605334069 +779000 ekin = 16.9585306199765 | erot = 18.1118600069992 | epot = -131.783488421451 | etot = -96.7130977944757 +780000 ekin = 17.1625761703625 | erot = 19.3597953749589 | epot = -131.441337383659 | etot = -94.9189658383374 +781000 ekin = 16.607008799517 | erot = 19.1734052522574 | epot = -130.498972879629 | etot = -94.7185588278549 +782000 ekin = 16.0188029390379 | erot = 18.8814179977964 | epot = -128.92093625018 | etot = -94.0207153133457 +783000 ekin = 16.6590593762785 | erot = 17.6330426248957 | epot = -126.777693594422 | etot = -92.4855915932477 +784000 ekin = 17.1256221009035 | erot = 15.9712513941176 | epot = -125.249818046922 | etot = -92.1529445519011 +785000 ekin = 16.7644697237449 | erot = 14.683021546627 | epot = -124.503071625115 | etot = -93.0555803547427 +786000 ekin = 15.9272514347156 | erot = 13.6983194283386 | epot = -123.974122665387 | etot = -94.3485518023324 +787000 ekin = 15.2518811278669 | erot = 14.4286972189706 | epot = -123.380053055365 | etot = -93.6994747085278 +788000 ekin = 14.7800201067714 | erot = 14.8966905407477 | epot = -123.042883666771 | etot = -93.3661730192519 +789000 ekin = 13.9587924065153 | erot = 15.2858717369538 | epot = -123.076065921558 | etot = -93.8314017780887 +790000 ekin = 13.4997511848366 | erot = 14.9015971901407 | epot = -123.274424885105 | etot = -94.8730765101274 +791000 ekin = 13.1836021896654 | erot = 13.7340704634319 | epot = -123.613115013462 | etot = -96.6954423603651 +792000 ekin = 12.5551146629631 | erot = 14.2671534546052 | epot = -124.072772255755 | etot = -97.2505041381865 +793000 ekin = 12.4465743500408 | erot = 13.941846232668 | epot = -124.610645974427 | etot = -98.222225391718 +794000 ekin = 12.3516116802548 | erot = 13.0393126935391 | epot = -125.229879982672 | etot = -99.8389556088777 +795000 ekin = 12.1834181847055 | erot = 11.5146899143675 | epot = -125.915233228096 | etot = -102.217125129023 +796000 ekin = 12.2469931551647 | erot = 12.1050169300559 | epot = -126.709012662144 | etot = -102.357002576923 +797000 ekin = 12.0691786690398 | erot = 12.2260306613053 | epot = -127.472934929817 | etot = -103.177725599472 +798000 ekin = 12.546533710265 | erot = 11.4457889364443 | epot = -128.179008612303 | etot = -104.186685965594 +799000 ekin = 12.8791491099679 | erot = 10.060246353311 | epot = -128.639424952832 | etot = -105.700029489553 +800000 ekin = 13.2109066844622 | erot = 10.7000400173374 | epot = -128.819221531374 | etot = -104.908274829574 +801000 ekin = 13.2793064836633 | erot = 10.3859354697956 | epot = -129.046956014284 | etot = -105.381714060825 +802000 ekin = 14.5291962548604 | erot = 11.0806161640772 | epot = -129.189781403971 | etot = -103.579968985034 +803000 ekin = 14.9582823531098 | erot = 9.46888824567808 | epot = -129.484049661632 | etot = -105.056879062844 +804000 ekin = 15.1985526581724 | erot = 10.6605068656839 | epot = -130.062154301077 | etot = -104.203094777221 +805000 ekin = 16.7115156945225 | erot = 13.346383471139 | epot = -131.001035992376 | etot = -100.943136826715 +806000 ekin = 17.935509195607 | erot = 15.3128910018764 | epot = -132.157347563542 | etot = -98.9089473660586 +807000 ekin = 18.3821058880095 | erot = 16.14694932317 | epot = -133.465954330989 | etot = -98.9368991198099 +808000 ekin = 18.4586740171017 | erot = 17.4186582435822 | epot = -134.756056842451 | etot = -98.8787245817669 +809000 ekin = 18.7143084542808 | erot = 16.4886282039559 | epot = -135.894878253586 | etot = -100.691941595349 +810000 ekin = 19.0717768833682 | erot = 18.2428020006286 | epot = -136.687610350024 | etot = -99.3730314660267 +811000 ekin = 19.3496015982741 | erot = 16.4166081200059 | epot = -137.087270702521 | etot = -101.321060984241 +812000 ekin = 18.8132921241844 | erot = 15.9355446496578 | epot = -137.109850002122 | etot = -102.361013228279 +813000 ekin = 17.5780403458912 | erot = 16.589165974413 | epot = -136.832999774061 | etot = -102.665793453757 +814000 ekin = 16.9449349535852 | erot = 17.5355957376612 | epot = -136.448934903829 | etot = -101.968404212583 +815000 ekin = 16.4703461010998 | erot = 19.1081842556833 | epot = -136.023652788487 | etot = -100.445122431704 +816000 ekin = 15.4664613390496 | erot = 17.6089822900762 | epot = -135.500704387562 | etot = -102.425260758436 +817000 ekin = 14.8681799821529 | erot = 15.3789825951142 | epot = -135.067114620736 | etot = -104.819952043469 +818000 ekin = 14.05269006138 | erot = 15.7402575489113 | epot = -134.625228894631 | etot = -104.83228128434 +819000 ekin = 13.183800831223 | erot = 13.2388271719912 | epot = -134.209702435244 | etot = -107.78707443203 +820000 ekin = 12.7761038226944 | erot = 13.3080976281738 | epot = -133.968394808085 | etot = -107.884193357216 +821000 ekin = 12.0253186296979 | erot = 13.6405698743307 | epot = -133.760065335415 | etot = -108.094176831387 +822000 ekin = 11.6630918105698 | erot = 12.6998301503219 | epot = -133.53195707022 | etot = -109.169035109328 +823000 ekin = 11.1167413317975 | erot = 14.6011325366125 | epot = -133.461022910971 | etot = -107.743149042562 +824000 ekin = 10.4746391502229 | erot = 12.4758719121113 | epot = -133.511978718426 | etot = -110.561467656092 +825000 ekin = 10.2356976729896 | erot = 12.2904218215826 | epot = -133.700356379562 | etot = -111.17423688499 +826000 ekin = 9.83096239396682 | erot = 11.3745267667888 | epot = -134.123382625473 | etot = -112.917893464718 +827000 ekin = 9.64229733033127 | erot = 12.6419283491478 | epot = -134.603992066152 | etot = -112.319766386673 +828000 ekin = 8.97025933237731 | erot = 11.6048742407818 | epot = -135.011510030303 | etot = -114.436376457144 +829000 ekin = 9.10808626487462 | erot = 13.3671751049059 | epot = -135.176544462071 | etot = -112.701283092291 +830000 ekin = 9.38415183018099 | erot = 13.9027284879972 | epot = -135.380837696259 | etot = -112.093957378081 +831000 ekin = 9.89782748978174 | erot = 14.6473467563042 | epot = -135.550784581084 | etot = -111.005610334998 +832000 ekin = 9.61617429521492 | erot = 14.1142221016976 | epot = -135.565476488835 | etot = -111.835080091923 +833000 ekin = 9.37805099397741 | erot = 14.5448882534449 | epot = -135.557208351876 | etot = -111.634269104454 +834000 ekin = 9.60363615354897 | erot = 13.5658256076977 | epot = -135.503370790537 | etot = -112.33390902929 +835000 ekin = 10.1994042034093 | erot = 13.4310767815474 | epot = -135.486182184481 | etot = -111.855701199524 +836000 ekin = 9.90258198197248 | erot = 14.0997630061159 | epot = -135.415036673347 | etot = -111.412691685258 +837000 ekin = 9.23061363929233 | erot = 13.1013581784861 | epot = -135.377162328567 | etot = -113.045190510789 +838000 ekin = 9.22678257596562 | erot = 11.7950777786698 | epot = -135.309708937396 | etot = -114.287848582761 +839000 ekin = 9.31364044689879 | erot = 9.19117521815819 | epot = -135.224645715934 | etot = -116.719830050877 +840000 ekin = 9.95651666063242 | erot = 10.2562033846855 | epot = -135.050789715828 | etot = -114.83806967051 +841000 ekin = 10.1329136337983 | erot = 11.1215377358375 | epot = -134.844846156174 | etot = -113.590394786538 +842000 ekin = 9.81306935601066 | erot = 11.8450714037862 | epot = -134.621170352062 | etot = -112.963029592265 +843000 ekin = 9.6014172601031 | erot = 11.5647290918967 | epot = -134.324999225728 | etot = -113.158852873729 +844000 ekin = 9.87980157515639 | erot = 12.3554353870616 | epot = -134.065834194652 | etot = -111.830597232434 +845000 ekin = 9.93780379927978 | erot = 12.0090921548411 | epot = -133.814970563149 | etot = -111.868074609028 +846000 ekin = 10.4775554235282 | erot = 12.1654574191588 | epot = -133.472543158636 | etot = -110.829530315949 +847000 ekin = 10.0026611797418 | erot = 11.6213808792176 | epot = -133.066600825389 | etot = -111.44255876643 +848000 ekin = 10.5520984068296 | erot = 11.6099997320351 | epot = -132.780981683409 | etot = -110.618883544544 +849000 ekin = 10.7448279920532 | erot = 11.4890837546211 | epot = -132.676110820266 | etot = -110.442199073591 +850000 ekin = 10.8113038660881 | erot = 10.9488089735479 | epot = -132.895254583106 | etot = -111.13514174347 +851000 ekin = 11.2511239289073 | erot = 11.8929283018388 | epot = -133.389075417486 | etot = -110.24502318674 +852000 ekin = 11.044204555781 | erot = 12.4402386301468 | epot = -134.143640073191 | etot = -110.659196887264 +853000 ekin = 11.7246156001573 | erot = 14.7235683156687 | epot = -135.052215505121 | etot = -108.604031589295 +854000 ekin = 11.8684738498269 | erot = 16.8582257926897 | epot = -136.115564410014 | etot = -107.388864767497 +855000 ekin = 12.0538531934163 | erot = 16.4968100795581 | epot = -137.007305545871 | etot = -108.456642272897 +856000 ekin = 11.8401943131307 | erot = 17.2853860946902 | epot = -137.587232095186 | etot = -108.461651687365 +857000 ekin = 11.599621890787 | erot = 16.4784196407965 | epot = -137.876240736872 | etot = -109.798199205288 +858000 ekin = 10.5710249607862 | erot = 17.774578899555 | epot = -137.72393299091 | etot = -109.378329130569 +859000 ekin = 10.4697302561029 | erot = 17.597107441915 | epot = -137.270423002965 | etot = -109.203585304947 +860000 ekin = 10.1406561107331 | erot = 15.3180480162168 | epot = -136.644343040593 | etot = -111.185638913643 +861000 ekin = 9.65715456935708 | erot = 15.5614532259773 | epot = -135.848542830414 | etot = -110.62993503508 +862000 ekin = 9.85528367938723 | erot = 15.4449729727622 | epot = -134.939823071984 | etot = -109.639566419835 +863000 ekin = 9.69076776402144 | erot = 13.8617702176826 | epot = -134.057449790282 | etot = -110.504911808578 +864000 ekin = 9.83691178944935 | erot = 14.4145092716249 | epot = -133.22233410367 | etot = -108.970913042596 +865000 ekin = 9.70884152940973 | erot = 14.4808352209294 | epot = -132.563697713287 | etot = -108.374020962948 +866000 ekin = 9.11283566820104 | erot = 14.5204631481052 | epot = -131.937901154687 | etot = -108.304602338381 +867000 ekin = 9.2135658001457 | erot = 15.2722616926324 | epot = -131.396165375322 | etot = -106.910337882544 +868000 ekin = 9.07317508153068 | erot = 15.2281990898813 | epot = -131.118523212643 | etot = -106.817149041231 +869000 ekin = 9.56719467261706 | erot = 12.8413524494189 | epot = -131.01323487078 | etot = -108.604687748744 +870000 ekin = 9.72249968111539 | erot = 13.7134538695638 | epot = -131.218120667046 | etot = -107.782167116366 +871000 ekin = 9.85996645893833 | erot = 13.6635792026521 | epot = -131.558103225477 | etot = -108.034557563886 +872000 ekin = 10.4752428180374 | erot = 11.8752328723624 | epot = -131.888428620607 | etot = -109.537952930207 +873000 ekin = 10.8938008841087 | erot = 12.8115939555363 | epot = -132.291734739806 | etot = -108.58633990016 +874000 ekin = 10.8667098405276 | erot = 12.7998561629061 | epot = -132.641951772155 | etot = -108.975385768721 +875000 ekin = 11.5409462432229 | erot = 12.4790882752089 | epot = -132.897239389184 | etot = -108.877204870753 +876000 ekin = 12.2883954932043 | erot = 10.1693017030717 | epot = -133.13826440665 | etot = -110.680567210374 +877000 ekin = 11.9868365460025 | erot = 11.1973354913962 | epot = -133.277164876379 | etot = -110.092992838981 +878000 ekin = 11.7960623014163 | erot = 11.5665973071625 | epot = -133.204556406453 | etot = -109.841896797874 +879000 ekin = 11.3794101440003 | erot = 12.3887904161458 | epot = -133.070672059809 | etot = -109.302471499663 +880000 ekin = 10.7473007273139 | erot = 12.155950661048 | epot = -132.937567335563 | etot = -110.034315947201 +881000 ekin = 11.0382243859572 | erot = 11.3700738104817 | epot = -132.69132443217 | etot = -110.283026235731 +882000 ekin = 11.0268715692644 | erot = 11.2476396846495 | epot = -132.362248590805 | etot = -110.087737336891 +883000 ekin = 11.0960831022765 | erot = 12.1675015631156 | epot = -132.006051221569 | etot = -108.742466556177 +884000 ekin = 10.4356706372254 | erot = 14.3790792419536 | epot = -131.703683205292 | etot = -106.888933326113 +885000 ekin = 10.1809074114291 | erot = 12.6512885344041 | epot = -131.510977940224 | etot = -108.678781994391 +886000 ekin = 9.88536804636765 | erot = 14.3207405049851 | epot = -131.378147411038 | etot = -107.172038859686 +887000 ekin = 9.62079843372949 | erot = 15.0371337320698 | epot = -131.400485267651 | etot = -106.742553101851 +888000 ekin = 9.73389413938928 | erot = 15.1710263384175 | epot = -131.650272106319 | etot = -106.745351628512 +889000 ekin = 9.34497189726216 | erot = 17.4864380141716 | epot = -132.135997200666 | etot = -105.304587289232 +890000 ekin = 9.50892312765913 | erot = 17.8223441845159 | epot = -132.732936870751 | etot = -105.401669558576 +891000 ekin = 9.34170617038541 | erot = 20.6177451138689 | epot = -133.434405161174 | etot = -103.47495387692 +892000 ekin = 9.22652718687059 | erot = 22.2205451959243 | epot = -134.045766158437 | etot = -102.598693775642 +893000 ekin = 9.51353526251288 | erot = 21.3492467917455 | epot = -134.582423327744 | etot = -103.719641273486 +894000 ekin = 9.68540627216124 | erot = 20.7203124322274 | epot = -134.963692741512 | etot = -104.557974037123 +895000 ekin = 9.95671082160135 | erot = 20.8661564008034 | epot = -135.108391715319 | etot = -104.285524492914 +896000 ekin = 9.25648303222798 | erot = 18.4512526441791 | epot = -135.123937491507 | etot = -107.4162018151 +897000 ekin = 9.53459318473638 | erot = 19.0120970545174 | epot = -134.990076473698 | etot = -106.443386234444 +898000 ekin = 9.77485480011757 | erot = 21.0086049051177 | epot = -134.565691552272 | etot = -103.782231847037 +899000 ekin = 10.4975912485659 | erot = 21.3211384106303 | epot = -134.121541482168 | etot = -102.302811822972 +900000 ekin = 10.7040034570073 | erot = 20.7049887334994 | epot = -133.718651895895 | etot = -102.309659705389 +901000 ekin = 11.3149377516008 | erot = 18.3638364663083 | epot = -133.36706652203 | etot = -103.688292304121 +902000 ekin = 11.0832893000046 | erot = 21.0463442003965 | epot = -133.101677545994 | etot = -100.972044045593 +903000 ekin = 10.8652645352773 | erot = 17.5135253954939 | epot = -132.746316141513 | etot = -104.367526210742 +904000 ekin = 10.9199231545732 | erot = 16.5086841323364 | epot = -132.400898639401 | etot = -104.972291352492 +905000 ekin = 11.8265529183729 | erot = 14.2338803732188 | epot = -132.222926764547 | etot = -106.162493472955 +906000 ekin = 12.1112443730427 | erot = 13.9046851351739 | epot = -132.108887856991 | etot = -106.092958348775 +907000 ekin = 12.7249921890105 | erot = 14.8976247467494 | epot = -131.902848545294 | etot = -104.280231609534 +908000 ekin = 13.6491269150615 | erot = 13.1132074135062 | epot = -131.679328194016 | etot = -104.916993865448 +909000 ekin = 13.4654192893617 | erot = 12.4026216006941 | epot = -131.510323746492 | etot = -105.642282856436 +910000 ekin = 13.3669089746771 | erot = 12.2515043108096 | epot = -131.279564850064 | etot = -105.661151564577 +911000 ekin = 13.1803758942232 | erot = 12.3776233805492 | epot = -130.939217067511 | etot = -105.381217792738 +912000 ekin = 13.4936182562076 | erot = 13.0646784895681 | epot = -130.523318371126 | etot = -103.965021625351 +913000 ekin = 13.4654133940855 | erot = 12.7992887229988 | epot = -130.057711790665 | etot = -103.793009673581 +914000 ekin = 13.2424883715306 | erot = 12.5762407989739 | epot = -129.735396069255 | etot = -103.916666898751 +915000 ekin = 13.7568260961906 | erot = 11.979358786625 | epot = -129.408246543188 | etot = -103.672061660372 +916000 ekin = 13.8329970070235 | erot = 13.4868801631182 | epot = -129.017837864616 | etot = -101.697960694474 +917000 ekin = 13.6739342498415 | erot = 14.0172019245937 | epot = -128.74257584105 | etot = -101.051439666615 +918000 ekin = 13.245471595107 | erot = 15.951967354764 | epot = -128.617123842226 | etot = -99.4196848923551 +919000 ekin = 12.9797138485786 | erot = 14.9345708711274 | epot = -128.733889181863 | etot = -100.819604462157 +920000 ekin = 12.2436001260489 | erot = 13.6267663169795 | epot = -128.905668726167 | etot = -103.035302283138 +921000 ekin = 11.6805154863491 | erot = 14.6040007578678 | epot = -129.025116647105 | etot = -102.740600402888 +922000 ekin = 11.2509613017982 | erot = 13.1615261905601 | epot = -129.013398954601 | etot = -104.600911462243 +923000 ekin = 11.0530387912639 | erot = 14.8051452828429 | epot = -128.882878859975 | etot = -103.024694785868 +924000 ekin = 10.864428957365 | erot = 14.5487695471967 | epot = -128.635895835237 | etot = -103.222697330675 +925000 ekin = 10.4368013074651 | erot = 15.9506322379272 | epot = -128.538691204592 | etot = -102.1512576592 +926000 ekin = 10.8708234501058 | erot = 14.499435338498 | epot = -128.530880030449 | etot = -103.160621241845 +927000 ekin = 10.1756205898105 | erot = 14.9151755779541 | epot = -128.657945645067 | etot = -103.567149477302 +928000 ekin = 9.79032376464694 | erot = 15.1711554438299 | epot = -128.994657707943 | etot = -104.033178499466 +929000 ekin = 10.0135841647818 | erot = 13.5327974045767 | epot = -129.564299260408 | etot = -106.01791769105 +930000 ekin = 10.7232337588077 | erot = 14.4150772232789 | epot = -130.372253794754 | etot = -105.233942812668 +931000 ekin = 10.957250201845 | erot = 15.0298851642653 | epot = -131.309548641823 | etot = -105.322413275712 +932000 ekin = 11.3959980921443 | erot = 14.9867277427775 | epot = -132.358040832085 | etot = -105.975314997164 +933000 ekin = 12.4008984499258 | erot = 15.1859215644479 | epot = -133.399347144136 | etot = -105.812527129763 +934000 ekin = 12.8178650688633 | erot = 14.1063647076232 | epot = -134.260016847604 | etot = -107.335787071118 +935000 ekin = 13.4125148241317 | erot = 15.5991487655469 | epot = -135.013664838076 | etot = -106.002001248398 +936000 ekin = 13.5923426534851 | erot = 17.2538639887924 | epot = -135.505358908873 | etot = -104.659152266595 +937000 ekin = 13.4400246720306 | erot = 16.0596443449443 | epot = -135.603355890124 | etot = -106.103686873149 +938000 ekin = 13.6103529372685 | erot = 15.1920952210033 | epot = -135.267026708504 | etot = -106.464578550232 +939000 ekin = 13.2221334283198 | erot = 14.3711020679947 | epot = -134.526020035158 | etot = -106.932784538844 +940000 ekin = 13.0406740143487 | erot = 13.3893112135224 | epot = -133.398922419693 | etot = -106.968937191822 +941000 ekin = 11.7807611095563 | erot = 12.6169081908774 | epot = -132.064733106846 | etot = -107.667063806413 +942000 ekin = 10.8560631703933 | erot = 12.1028950338682 | epot = -130.673314662297 | etot = -107.714356458035 +943000 ekin = 10.5643065816831 | erot = 11.8423377277436 | epot = -129.594814920542 | etot = -107.188170611116 +944000 ekin = 10.370989663475 | erot = 12.0833746672059 | epot = -128.740658913622 | etot = -106.286294582941 +945000 ekin = 10.2962804558076 | erot = 13.1799266129607 | epot = -128.223752772124 | etot = -104.747545703355 +946000 ekin = 11.3534838321474 | erot = 12.7383974360111 | epot = -128.032202727824 | etot = -103.940321459666 +947000 ekin = 12.071576442379 | erot = 13.711541060477 | epot = -128.004967672372 | etot = -102.221850169516 +948000 ekin = 12.1245321275793 | erot = 12.6107396971468 | epot = -128.117296095249 | etot = -103.382024270523 +949000 ekin = 12.90805889959 | erot = 11.8866900148027 | epot = -128.337539014419 | etot = -103.542790100027 +950000 ekin = 13.3527995691362 | erot = 12.6583339419699 | epot = -128.832022322223 | etot = -102.820888811117 +951000 ekin = 14.0353166034226 | erot = 12.4887352237453 | epot = -129.414227058798 | etot = -102.89017523163 +952000 ekin = 14.4539614182342 | erot = 15.5615058449647 | epot = -129.957345323999 | etot = -99.9418780608004 +953000 ekin = 15.3508256645353 | erot = 15.6454407354306 | epot = -130.579053532496 | etot = -99.5827871325296 +954000 ekin = 15.9073052013717 | erot = 14.8907336374863 | epot = -130.944475184772 | etot = -100.146436345914 +955000 ekin = 17.0707787056887 | erot = 16.1503176017207 | epot = -131.120438402122 | etot = -97.8993420947125 +956000 ekin = 18.4222164929532 | erot = 15.6543247459001 | epot = -131.085064350135 | etot = -97.0085231112819 +957000 ekin = 18.2181636890142 | erot = 16.8789809387867 | epot = -130.704563934414 | etot = -95.6074193066135 +958000 ekin = 18.7457849087942 | erot = 15.2649074372207 | epot = -129.893126844032 | etot = -95.882434498017 +959000 ekin = 18.8948326127131 | erot = 14.8187025948101 | epot = -128.827607813188 | etot = -95.1140726056646 +960000 ekin = 17.9232164812531 | erot = 14.5006592659995 | epot = -127.512494075793 | etot = -95.0886183285401 +961000 ekin = 17.5283007778538 | erot = 13.6318013254001 | epot = -125.965759972438 | etot = -94.8056578691841 +962000 ekin = 17.1087856720778 | erot = 13.5209597244085 | epot = -124.308831476352 | etot = -93.6790860798655 +963000 ekin = 16.2294672761422 | erot = 12.0982940138005 | epot = -122.756343433097 | etot = -94.4285821431539 +964000 ekin = 15.217906775052 | erot = 11.3466076337834 | epot = -121.35364013365 | etot = -94.7891257248148 +965000 ekin = 14.4571904869347 | erot = 11.1958015829203 | epot = -120.159287462331 | etot = -94.5062953924763 +966000 ekin = 13.713691048934 | erot = 12.2763392569664 | epot = -119.373509436091 | etot = -93.383479130191 +967000 ekin = 13.0525275313628 | erot = 13.3325378981858 | epot = -118.754627961849 | etot = -92.3695625323 +968000 ekin = 12.6258253330282 | erot = 13.6667960669937 | epot = -118.263761246798 | etot = -91.9711398467763 +969000 ekin = 12.093963793091 | erot = 12.6851784652315 | epot = -118.10172157237 | etot = -93.322579314047 +970000 ekin = 12.2814352863516 | erot = 13.1741722808913 | epot = -118.084891935487 | etot = -92.6292843682446 +971000 ekin = 12.336963793396 | erot = 14.287178261779 | epot = -118.240142548498 | etot = -91.6160004933226 +972000 ekin = 12.7123353326953 | erot = 15.0155999303371 | epot = -118.41298000455 | etot = -90.6850447415176 +973000 ekin = 13.0472009182221 | erot = 16.2295024444777 | epot = -118.471843214116 | etot = -89.1951398514163 +974000 ekin = 12.388354969002 | erot = 17.4722487948746 | epot = -118.364598615294 | etot = -88.5039948514174 +975000 ekin = 11.9685102758026 | erot = 15.3885917283584 | epot = -118.090409410582 | etot = -90.7333074064213 +976000 ekin = 11.3088073476216 | erot = 15.2854132762829 | epot = -117.800271375519 | etot = -91.2060507516144 +977000 ekin = 10.8710842145684 | erot = 15.2909542063552 | epot = -117.349796621949 | etot = -91.1877582010249 +978000 ekin = 10.817860138762 | erot = 13.2276696679694 | epot = -117.117297916081 | etot = -93.0717681093499 +979000 ekin = 11.0709902353881 | erot = 12.5293846344496 | epot = -117.175595959156 | etot = -93.5752210893179 +980000 ekin = 11.2965161569289 | erot = 11.1601040800375 | epot = -117.277906119498 | etot = -94.8212858825316 +981000 ekin = 11.6690570838973 | erot = 10.7736458692936 | epot = -117.768958129291 | etot = -95.3262551760997 +982000 ekin = 12.1575161392224 | erot = 11.9678903157896 | epot = -118.550912187072 | etot = -94.4255057320603 +983000 ekin = 12.4067474872099 | erot = 12.7193186844112 | epot = -119.304867426008 | etot = -94.1788012543873 +984000 ekin = 13.5940880425583 | erot = 13.7165337446016 | epot = -120.273805342163 | etot = -92.9631835550026 +985000 ekin = 13.8874336321484 | erot = 14.1076224004122 | epot = -121.273851753427 | etot = -93.2787957208661 +986000 ekin = 14.1136768141539 | erot = 14.3150637930082 | epot = -122.271363839249 | etot = -93.8426232320867 +987000 ekin = 14.5776610706687 | erot = 15.5141413343671 | epot = -123.255640154049 | etot = -93.1638377490135 +988000 ekin = 14.821884995834 | erot = 15.312967168187 | epot = -124.232918811331 | etot = -94.0980666473104 +989000 ekin = 15.646855689107 | erot = 16.5736195699528 | epot = -125.090514341493 | etot = -92.8700390824336 +990000 ekin = 16.1676158963034 | erot = 18.2046608708844 | epot = -125.736029858856 | etot = -91.3637530916681 +991000 ekin = 16.9467094059315 | erot = 20.3489064269837 | epot = -126.034194682764 | etot = -88.7385788498484 +992000 ekin = 17.1946688955272 | erot = 20.6446832139068 | epot = -126.023723568376 | etot = -88.1843714589421 +993000 ekin = 17.0492861030736 | erot = 20.2357766473302 | epot = -125.775974072184 | etot = -88.4909113217802 +994000 ekin = 17.2852712785184 | erot = 21.9253125145711 | epot = -125.462594884831 | etot = -86.2520110917411 +995000 ekin = 16.9781200706309 | erot = 23.024520231669 | epot = -125.08695964599 | etot = -85.0843193436903 +996000 ekin = 17.1233597247117 | erot = 20.1219478311412 | epot = -124.661238194914 | etot = -87.415930639061 +997000 ekin = 16.9435496098567 | erot = 19.2980117125048 | epot = -124.068366062786 | etot = -87.826804740424 +998000 ekin = 17.0875482949223 | erot = 19.7008126514126 | epot = -123.301709192639 | etot = -86.5133482463046 +999000 ekin = 17.3864595030106 | erot = 19.031153747846 | epot = -122.410040365131 | etot = -85.9924271142742 +1000000 ekin = 17.4266501863313 | erot = 15.93443523795 | epot = -121.571786609929 | etot = -88.2107011856477 + 1000000 389.752 -124.64554 3.0737557 -104.14514 0.13705163 39304000 +Loop time of 26.5237 on 1 procs for 1000000 steps with 16 atoms + +Performance: 55.572 ns/day, 0.432 hours/ns, 37702.162 timesteps/s, 603.235 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.515 | 21.515 | 21.515 | 0.0 | 81.12 +Bond | 0.75114 | 0.75114 | 0.75114 | 0.0 | 2.83 +Neigh | 0.007053 | 0.007053 | 0.007053 | 0.0 | 0.03 +Comm | 0.28128 | 0.28128 | 0.28128 | 0.0 | 1.06 +Output | 0.13963 | 0.13963 | 0.13963 | 0.0 | 0.53 +Modify | 3.4968 | 3.4968 | 3.4968 | 0.0 | 13.18 +Other | | 0.3331 | | | 1.26 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:26 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..cd89d65300 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514142 +Per MPI rank memory allocation (min/avg/max) = 7.569 | 7.598 | 7.682 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -129.82524 4.3420686 -109.36284 0.039706925 39304000 +1000 ekin = 16.2120472606819 | erot = 18.1599496095378 | epot = -124.47446317797 | etot = -90.1024663077499 +2000 ekin = 16.569523519944 | erot = 14.9387890105384 | epot = -123.413037171619 | etot = -91.9047246411363 +3000 ekin = 16.4908981186509 | erot = 13.6022192081955 | epot = -122.618623142256 | etot = -92.5255058154098 +4000 ekin = 16.1079626485056 | erot = 13.5539684119038 | epot = -122.040001090416 | etot = -92.3780700300069 +5000 ekin = 15.7490458706807 | erot = 13.7529778402768 | epot = -121.760686807838 | etot = -92.2586630968809 +6000 ekin = 15.8428165570837 | erot = 14.2502773311176 | epot = -121.767450145962 | etot = -91.6743562577603 +7000 ekin = 15.9930293388895 | erot = 13.8930009158471 | epot = -122.067912874246 | etot = -92.1818826195096 +8000 ekin = 15.4451133848386 | erot = 12.249209392774 | epot = -122.594420596747 | etot = -94.9000978191339 +9000 ekin = 15.8183735214535 | erot = 12.6133069460231 | epot = -123.340212226912 | etot = -94.9085317594357 +10000 ekin = 16.535439472141 | erot = 15.2936296416421 | epot = -124.081517045064 | etot = -92.2524479312809 +11000 ekin = 15.9395821485727 | erot = 17.2008757458576 | epot = -124.746525377503 | etot = -91.6060674830729 +12000 ekin = 16.0567583424423 | erot = 15.8997870466905 | epot = -125.443598760626 | etot = -93.4870533714936 +13000 ekin = 16.5926769852673 | erot = 15.6504724986658 | epot = -126.226565885733 | etot = -93.9834164017998 +14000 ekin = 16.9649776823382 | erot = 14.5154924112931 | epot = -126.96779874908 | etot = -95.4873286554489 +15000 ekin = 17.2219022906044 | erot = 14.4222207314166 | epot = -127.675598676166 | etot = -96.0314756541453 +16000 ekin = 17.9281730599184 | erot = 15.6859352211796 | epot = -128.337601046979 | etot = -94.7234927658809 +17000 ekin = 18.4043998368515 | erot = 15.0909736720528 | epot = -128.832635802353 | etot = -95.3372622934491 +18000 ekin = 17.7394231189163 | erot = 15.1306161764218 | epot = -129.023891968365 | etot = -96.1538526730274 +19000 ekin = 17.1958950052057 | erot = 15.1680082581212 | epot = -128.898186954897 | etot = -96.5342836915701 +20000 ekin = 15.8516332333669 | erot = 16.7058914738762 | epot = -128.507784811667 | etot = -95.950260104424 +21000 ekin = 15.3509821386759 | erot = 16.3911313534803 | epot = -127.947905478546 | etot = -96.2057919863899 +22000 ekin = 15.1100010513728 | erot = 16.3348681764445 | epot = -127.221649361758 | etot = -95.776780133941 +23000 ekin = 14.3101532123339 | erot = 14.38065004198 | epot = -126.406723576818 | etot = -97.7159203225042 +24000 ekin = 14.0207984762248 | erot = 12.5239038407953 | epot = -125.590087936679 | etot = -99.0453856196591 +25000 ekin = 13.3656192606566 | erot = 13.0304610110196 | epot = -124.906913530424 | etot = -98.5108332587476 +26000 ekin = 12.8395028721761 | erot = 14.6487786191907 | epot = -124.40414059954 | etot = -96.9158591081734 +27000 ekin = 11.5343405898753 | erot = 13.9892144028629 | epot = -124.200412248635 | etot = -98.6768572558971 +28000 ekin = 10.5463186496732 | erot = 14.3895195737251 | epot = -124.136381678731 | etot = -99.2005434553325 +29000 ekin = 10.4413332151611 | erot = 13.1777197784759 | epot = -124.323320612244 | etot = -100.704267618607 +30000 ekin = 10.0863233068856 | erot = 14.5118674812463 | epot = -124.667168249704 | etot = -100.068977461572 +31000 ekin = 10.2842652760412 | erot = 13.8593404324917 | epot = -125.254827370216 | etot = -101.111221661683 +32000 ekin = 11.0369237762493 | erot = 14.1309061312588 | epot = -126.01859175301 | etot = -100.850761845502 +33000 ekin = 11.5007214031922 | erot = 15.2138037514642 | epot = -126.914330568133 | etot = -100.199805413476 +34000 ekin = 11.1182029321626 | erot = 16.1228716001976 | epot = -128.05001788579 | etot = -100.808943353429 +35000 ekin = 10.8779964621956 | erot = 17.1808476098023 | epot = -129.33602603389 | etot = -101.277181961892 +36000 ekin = 11.082269976749 | erot = 16.6476821828852 | epot = -130.561343979461 | etot = -102.831391819827 +37000 ekin = 11.4960912442145 | erot = 17.4508107490648 | epot = -131.749068125386 | etot = -102.802166132107 +38000 ekin = 11.540532301831 | erot = 17.3078054067146 | epot = -132.764750072109 | etot = -103.916412363563 +39000 ekin = 11.985585634338 | erot = 17.5545572023683 | epot = -133.413693734028 | etot = -103.873550897322 +40000 ekin = 11.7470487263253 | erot = 17.4817657014378 | epot = -133.649887617672 | etot = -104.421073189909 +41000 ekin = 12.2634865503825 | erot = 15.9871744208477 | epot = -133.426518105126 | etot = -105.175857133896 +42000 ekin = 12.4634607835446 | erot = 16.072423199732 | epot = -132.888182004717 | etot = -104.35229802144 +43000 ekin = 12.0280103186908 | erot = 17.0183381277729 | epot = -132.109289199579 | etot = -103.062940753116 +44000 ekin = 11.4533011936261 | erot = 16.3340923459992 | epot = -131.295267862326 | etot = -103.5078743227 +45000 ekin = 10.7999971045082 | erot = 13.9453977962157 | epot = -130.566579774554 | etot = -105.82118487383 +46000 ekin = 10.1573148188648 | erot = 14.2465323252113 | epot = -129.933743276335 | etot = -105.529896132259 +47000 ekin = 9.90460787337496 | erot = 14.4980301987449 | epot = -129.32572061471 | etot = -104.92308254259 +48000 ekin = 9.57482091658498 | erot = 13.9987597050574 | epot = -128.711079823658 | etot = -105.137499202016 +49000 ekin = 9.09869677847911 | erot = 11.9262331183526 | epot = -128.201132750429 | etot = -107.176202853598 +50000 ekin = 8.59869176900111 | erot = 12.7238230334899 | epot = -127.833681811867 | etot = -106.511167009376 +51000 ekin = 8.5560087809789 | erot = 13.2937103598389 | epot = -127.458455063941 | etot = -105.608735923124 +52000 ekin = 8.45898358416097 | erot = 13.9183872238093 | epot = -127.22295075507 | etot = -104.8455799471 +53000 ekin = 8.95038819360825 | erot = 15.2829158001115 | epot = -127.176760860616 | etot = -102.943456866896 +54000 ekin = 9.12636274601647 | erot = 16.0621861658105 | epot = -127.241822388736 | etot = -102.053273476909 +55000 ekin = 9.37067262891952 | erot = 13.5370426745154 | epot = -127.353337400326 | etot = -104.445622096891 +56000 ekin = 8.92864226769998 | erot = 13.8952867853169 | epot = -127.52558177761 | etot = -104.701652724593 +57000 ekin = 8.96111715728989 | erot = 13.0396084653198 | epot = -127.808773485405 | etot = -105.808047862795 +58000 ekin = 9.35290907712123 | erot = 12.207612454997 | epot = -128.122352298152 | etot = -106.561830766034 +59000 ekin = 9.80451483320095 | erot = 12.4719934378628 | epot = -128.460109139872 | etot = -106.183600868808 +60000 ekin = 9.63961327714338 | erot = 13.6847336250955 | epot = -128.801154119214 | etot = -105.476807216975 +61000 ekin = 9.88934744800937 | erot = 12.5700101459246 | epot = -129.112108659886 | etot = -106.652751065952 +62000 ekin = 10.2728522782004 | erot = 13.7351395476234 | epot = -129.420335839955 | etot = -105.412344014131 +63000 ekin = 10.065327094074 | erot = 14.5055694779404 | epot = -129.670935318905 | etot = -105.10003874689 +64000 ekin = 10.6077832590941 | erot = 14.5413589291215 | epot = -129.867436868682 | etot = -104.718294680467 +65000 ekin = 10.2070111202922 | erot = 12.2544685960014 | epot = -129.975030414929 | etot = -107.513550698635 +66000 ekin = 10.2705974523514 | erot = 11.2800758761698 | epot = -129.99766952337 | etot = -108.446996194848 +67000 ekin = 10.7977441576603 | erot = 11.7528672948382 | epot = -130.114021659652 | etot = -107.563410207154 +68000 ekin = 11.4530491820265 | erot = 12.1985287417039 | epot = -130.293536175385 | etot = -106.641958251655 +69000 ekin = 11.6726943706713 | erot = 11.9642905500376 | epot = -130.544044272992 | etot = -106.907059352283 +70000 ekin = 12.2017006547911 | erot = 11.903305051201 | epot = -130.797559448952 | etot = -106.69255374296 +71000 ekin = 12.5064639577622 | erot = 11.9877984919706 | epot = -131.038782646501 | etot = -106.544520196768 +72000 ekin = 12.9485830535661 | erot = 13.0020474543087 | epot = -131.254935899906 | etot = -105.304305392031 +73000 ekin = 12.8299582560721 | erot = 14.6117237971354 | epot = -131.393018046916 | etot = -103.951335993709 +74000 ekin = 12.8939000526903 | erot = 12.863379794407 | epot = -131.352988231491 | etot = -105.595708384394 +75000 ekin = 12.7834866734293 | erot = 11.8117510534404 | epot = -131.260283186287 | etot = -106.665045459417 +76000 ekin = 13.3960728764203 | erot = 11.3061825907132 | epot = -131.133000018296 | etot = -106.430744551163 +77000 ekin = 13.3506974256507 | erot = 10.6864897054065 | epot = -130.952178599563 | etot = -106.914991468506 +78000 ekin = 13.422616631272 | erot = 10.809288310476 | epot = -130.758449837676 | etot = -106.526544895928 +79000 ekin = 13.5522973868191 | erot = 10.2030460888822 | epot = -130.503000220167 | etot = -106.747656744465 +80000 ekin = 14.272930353697 | erot = 8.09068479901647 | epot = -130.335854340126 | etot = -107.972239187413 +81000 ekin = 14.7483373328775 | erot = 9.22788595009487 | epot = -130.292625422183 | etot = -106.316402139211 +82000 ekin = 14.7432002071379 | erot = 9.40559435823131 | epot = -130.460105684669 | etot = -106.3113111193 +83000 ekin = 14.8287148416254 | erot = 10.1996443017361 | epot = -130.683921749615 | etot = -105.655562606254 +84000 ekin = 14.5951355381267 | erot = 12.0076426338427 | epot = -130.967249728639 | etot = -104.364471556669 +85000 ekin = 14.2835684903196 | erot = 13.8561283096132 | epot = -131.272994170087 | etot = -103.133297370154 +86000 ekin = 14.8326007867755 | erot = 11.7433108614628 | epot = -131.598596847379 | etot = -105.022685199141 +87000 ekin = 15.377532027873 | erot = 13.4564864072052 | epot = -131.970461301035 | etot = -103.136442865957 +88000 ekin = 16.0704430530011 | erot = 12.7408979774288 | epot = -132.317209652762 | etot = -103.505868622332 +89000 ekin = 16.2384695416373 | erot = 12.6191474341066 | epot = -132.709278600647 | etot = -103.851661624903 +90000 ekin = 16.5589625740267 | erot = 13.7646041545352 | epot = -133.142837994896 | etot = -102.819271266334 +91000 ekin = 16.5798313044953 | erot = 12.2950789135552 | epot = -133.519810794057 | etot = -104.644900576007 +92000 ekin = 16.8149166982992 | erot = 13.5657763083527 | epot = -133.822370527519 | etot = -103.441677520867 +93000 ekin = 16.3468786274472 | erot = 16.2860240192009 | epot = -134.011144678878 | etot = -101.37824203223 +94000 ekin = 16.129418375386 | erot = 16.8197062829578 | epot = -133.975094228095 | etot = -101.025969569751 +95000 ekin = 15.5011453839587 | erot = 17.153924576623 | epot = -133.751136697246 | etot = -101.096066736664 +96000 ekin = 15.652864748389 | erot = 18.7447477546217 | epot = -133.316856446679 | etot = -98.9192439436683 +97000 ekin = 15.1104279096655 | erot = 16.6300340283484 | epot = -132.646862391269 | etot = -100.906400453255 +98000 ekin = 15.7145979364048 | erot = 16.4999837372548 | epot = -132.047118805611 | etot = -99.8325371319517 +99000 ekin = 15.8228787425697 | erot = 16.6038361390489 | epot = -131.431821451522 | etot = -99.0051065699033 +100000 ekin = 15.5866410695988 | erot = 13.1190119540921 | epot = -130.864326580534 | etot = -102.158673556844 +101000 ekin = 15.1760812578527 | erot = 14.1257247435813 | epot = -130.407298723861 | etot = -101.105492722427 +102000 ekin = 14.9747704074343 | erot = 15.55879466272 | epot = -130.093565418176 | etot = -99.5600003480214 +103000 ekin = 14.7283962421382 | erot = 14.7231563764552 | epot = -129.93130638542 | etot = -100.479753766827 +104000 ekin = 14.6842119984616 | erot = 14.8440501791524 | epot = -129.892111822322 | etot = -100.363849644708 +105000 ekin = 14.2242158829698 | erot = 15.6391466981361 | epot = -129.905346426968 | etot = -100.041983845863 +106000 ekin = 13.8024473592344 | erot = 16.4859046142194 | epot = -129.912957387822 | etot = -99.6246054143686 +107000 ekin = 14.0489890701029 | erot = 15.8530920706999 | epot = -129.796538854505 | etot = -99.8944577137018 +108000 ekin = 13.7038910056907 | erot = 15.9635579237138 | epot = -129.555843708098 | etot = -99.8883947786939 +109000 ekin = 13.8779017778047 | erot = 17.5117500859534 | epot = -129.19188012202 | etot = -97.8022282582618 +110000 ekin = 13.5575931419463 | erot = 16.9475088674233 | epot = -128.691334815466 | etot = -98.1862328060965 +111000 ekin = 12.9775620699513 | erot = 14.939714004598 | epot = -127.964290623475 | etot = -100.047014548925 +112000 ekin = 13.0251229242144 | erot = 15.2072508797571 | epot = -126.97429168144 | etot = -98.7419178774685 +113000 ekin = 12.9511649405078 | erot = 13.989248422947 | epot = -125.858806371225 | etot = -98.9183930077706 +114000 ekin = 12.6655947173484 | erot = 14.1639814323438 | epot = -124.757194166389 | etot = -97.9276180166963 +115000 ekin = 12.2870506907596 | erot = 15.4380115846647 | epot = -123.762265142761 | etot = -96.0372028673364 +116000 ekin = 11.9569980647881 | erot = 15.7199780890902 | epot = -122.984476564825 | etot = -95.3075004109468 +117000 ekin = 11.9419697244606 | erot = 15.31088294377 | epot = -122.390478165697 | etot = -95.1376254974661 +118000 ekin = 12.0271503107112 | erot = 14.7200107326366 | epot = -121.920888323926 | etot = -95.1737272805785 +119000 ekin = 11.8399838787179 | erot = 13.5169297141694 | epot = -121.79296629031 | etot = -96.4360526974225 +120000 ekin = 11.5952370535119 | erot = 13.9311166225038 | epot = -121.87490833569 | etot = -96.3485546596742 +121000 ekin = 12.6873846089302 | erot = 14.1262982709265 | epot = -122.214797270773 | etot = -95.4011143909168 +122000 ekin = 12.5508137987138 | erot = 14.8322404188171 | epot = -122.66356039555 | etot = -95.2805061780189 +123000 ekin = 12.9717558281494 | erot = 16.9441051423025 | epot = -123.218059619813 | etot = -93.3021986493609 +124000 ekin = 13.0941543238075 | erot = 16.7664444883521 | epot = -123.78136790574 | etot = -93.9207690935806 +125000 ekin = 13.3545923651314 | erot = 16.9681165575983 | epot = -124.226447493135 | etot = -93.9037385704057 +126000 ekin = 13.707558189241 | erot = 18.6525076646813 | epot = -124.389431605693 | etot = -92.0293657517703 +127000 ekin = 13.9848596504427 | erot = 17.6900678829788 | epot = -124.293801107362 | etot = -92.6188735739405 +128000 ekin = 14.1880153054711 | erot = 14.2986913212233 | epot = -123.895716239617 | etot = -95.4090096129227 +129000 ekin = 14.234396145267 | erot = 12.7929057082143 | epot = -123.45812641228 | etot = -96.4308245587985 +130000 ekin = 13.5490297830189 | erot = 12.3291422436536 | epot = -123.296381301787 | etot = -97.4182092751146 +131000 ekin = 13.625205801969 | erot = 11.5702974231324 | epot = -123.031383858288 | etot = -97.8358806331869 +132000 ekin = 13.5140871505802 | erot = 10.247163811581 | epot = -122.67647424975 | etot = -98.9152232875892 +133000 ekin = 13.6598880155314 | erot = 9.71281275821937 | epot = -122.46511358521 | etot = -99.0924128114592 +134000 ekin = 13.4307752775482 | erot = 10.0356307711687 | epot = -122.323515330483 | etot = -98.8571092817659 +135000 ekin = 12.7746194032244 | erot = 11.0989148526186 | epot = -122.247485302774 | etot = -98.373951046931 +136000 ekin = 12.6978264396143 | erot = 12.1866872670237 | epot = -122.334952758206 | etot = -97.4504390515682 +137000 ekin = 12.3859103295768 | erot = 10.9182734103843 | epot = -122.6462867818 | etot = -99.3421030418394 +138000 ekin = 12.8189864970097 | erot = 11.9822682899718 | epot = -123.216509840159 | etot = -98.4152550531773 +139000 ekin = 13.1473296340096 | erot = 11.606982629379 | epot = -123.964698056414 | etot = -99.2103857930249 +140000 ekin = 13.9352115952455 | erot = 11.6972955590282 | epot = -124.787751042248 | etot = -99.1552438879742 +141000 ekin = 13.3811194780965 | erot = 13.5865824418213 | epot = -125.585833002472 | etot = -98.618131082554 +142000 ekin = 13.0747467175761 | erot = 13.8713107006678 | epot = -126.319406883241 | etot = -99.3733494649974 +143000 ekin = 12.8272953552334 | erot = 14.2382018654909 | epot = -127.071116756404 | etot = -100.00561953568 +144000 ekin = 12.5334679344975 | erot = 14.327823680682 | epot = -127.797657962991 | etot = -100.936366347812 +145000 ekin = 12.2943940063578 | erot = 13.8915509298887 | epot = -128.529313665204 | etot = -102.343368728958 +146000 ekin = 12.8333200360282 | erot = 13.3977934786392 | epot = -129.049828840935 | etot = -102.818715326267 +147000 ekin = 12.7010559531677 | erot = 13.4121259867142 | epot = -129.520646652199 | etot = -103.407464712317 +148000 ekin = 12.7721670089962 | erot = 13.8565791398843 | epot = -130.116749890466 | etot = -103.488003741585 +149000 ekin = 12.6995854093145 | erot = 13.774115319827 | epot = -130.816929745791 | etot = -104.343229016649 +150000 ekin = 12.5910049048873 | erot = 13.5362581130226 | epot = -131.60533209365 | etot = -105.47806907574 +151000 ekin = 12.4308195325608 | erot = 15.131223262504 | epot = -132.258037592352 | etot = -104.695994797287 +152000 ekin = 12.2263570227432 | erot = 16.3567044291132 | epot = -132.779679077057 | etot = -104.1966176252 +153000 ekin = 11.9878029660899 | erot = 15.6767862263482 | epot = -133.177710574428 | etot = -105.51312138199 +154000 ekin = 12.0409493226744 | erot = 14.2476719151489 | epot = -133.549420303725 | etot = -107.260799065902 +155000 ekin = 12.2489628138608 | erot = 14.3648722436256 | epot = -133.789784491732 | etot = -107.175949434245 +156000 ekin = 12.5366959056766 | erot = 13.8065055190009 | epot = -133.518931221763 | etot = -107.175729797085 +157000 ekin = 13.1233683194156 | erot = 13.4715553874451 | epot = -133.321749867141 | etot = -106.72682616028 +158000 ekin = 12.9231372084689 | erot = 12.0286474507292 | epot = -133.418506326403 | etot = -108.466721667204 +159000 ekin = 13.1550032801976 | erot = 12.140848226174 | epot = -133.505005222597 | etot = -108.209153716226 +160000 ekin = 13.6223635027655 | erot = 12.3202375233747 | epot = -133.503234907302 | etot = -107.560633881162 +161000 ekin = 14.0356746314275 | erot = 12.6036824472307 | epot = -133.453141865727 | etot = -106.813784787069 +162000 ekin = 14.5709613441253 | erot = 12.2296759165728 | epot = -133.469813940545 | etot = -106.669176679847 +163000 ekin = 14.2143277130153 | erot = 13.0014485572518 | epot = -133.573164156585 | etot = -106.357387886318 +164000 ekin = 14.0907957992508 | erot = 13.35520362876 | epot = -133.726631699 | etot = -106.280632270989 +165000 ekin = 14.2128485759295 | erot = 13.5077316121454 | epot = -133.999841482384 | etot = -106.279261294309 +166000 ekin = 14.5186142370211 | erot = 16.3543877375713 | epot = -134.25901295015 | etot = -103.386010975557 +167000 ekin = 13.6918258854853 | erot = 16.8454036000666 | epot = -134.419746517248 | etot = -103.882517031696 +168000 ekin = 14.3098776648963 | erot = 14.1755870556485 | epot = -134.43516075271 | etot = -105.949696032165 +169000 ekin = 13.5304488054452 | erot = 14.8109727207072 | epot = -134.270272523649 | etot = -105.928850997496 +170000 ekin = 13.1993881452602 | erot = 16.2742248259377 | epot = -134.136295378236 | etot = -104.662682407038 +171000 ekin = 13.1662666846495 | erot = 17.3853590919123 | epot = -133.896393655866 | etot = -103.344767879304 +172000 ekin = 13.2344724361955 | erot = 16.2957455512213 | epot = -133.530908487908 | etot = -104.000690500491 +173000 ekin = 12.8404298355402 | erot = 15.4795620322766 | epot = -133.036810695805 | etot = -104.716818827988 +174000 ekin = 12.2170050683911 | erot = 17.0999748910801 | epot = -132.490479377943 | etot = -103.173499418472 +175000 ekin = 11.9828009648797 | erot = 17.133145149998 | epot = -132.167689069114 | etot = -103.051742954236 +176000 ekin = 11.26703485225 | erot = 15.851549107765 | epot = -131.994028988287 | etot = -104.875445028272 +177000 ekin = 10.9532619474729 | erot = 17.642067846262 | epot = -132.042511671925 | etot = -103.44718187819 +178000 ekin = 10.6509076271232 | erot = 19.4227764316798 | epot = -132.427928003959 | etot = -102.354243945156 +179000 ekin = 10.7208239698367 | erot = 18.6233655322233 | epot = -133.155790832988 | etot = -103.811601330928 +180000 ekin = 10.3612059999385 | erot = 20.354599815928 | epot = -134.071492664219 | etot = -103.355686848353 +181000 ekin = 10.9272878765522 | erot = 19.3855669963696 | epot = -134.948573396863 | etot = -104.635718523941 +182000 ekin = 11.0949981109546 | erot = 17.7029229528617 | epot = -135.761049961753 | etot = -106.963128897937 +183000 ekin = 11.9475302429042 | erot = 18.6786204586031 | epot = -136.458952174173 | etot = -105.832801472665 +184000 ekin = 11.9692123796945 | erot = 19.3376307966672 | epot = -137.111375615616 | etot = -105.804532439255 +185000 ekin = 12.0887739463894 | erot = 20.9744943691819 | epot = -137.712001992347 | etot = -104.648733676775 +186000 ekin = 13.202054762524 | erot = 21.7329212691712 | epot = -138.252569528231 | etot = -103.317593496536 +187000 ekin = 14.5309082020313 | erot = 23.0892571841143 | epot = -138.562960481472 | etot = -100.942795095327 +188000 ekin = 14.8209433490932 | erot = 23.75343305623 | epot = -138.799089973348 | etot = -100.224713568024 +189000 ekin = 14.8516226045177 | erot = 22.6496900698373 | epot = -138.813459124407 | etot = -101.312146450052 +190000 ekin = 14.8882648654863 | erot = 20.946385270515 | epot = -138.595991071599 | etot = -102.761340935598 +191000 ekin = 14.4852960600141 | erot = 24.3377616270744 | epot = -137.710510436494 | etot = -98.8874527494057 +192000 ekin = 13.9439508660166 | erot = 23.8205912161901 | epot = -137.15563857902 | etot = -99.3910964968136 +193000 ekin = 13.0416663184277 | erot = 22.3479664160949 | epot = -136.749821307025 | etot = -101.360188572502 +194000 ekin = 12.136786835284 | erot = 20.8747662588234 | epot = -136.044702401027 | etot = -103.03314930692 +195000 ekin = 11.7735893875982 | erot = 19.4986101359151 | epot = -135.123514021607 | etot = -103.851314498094 +196000 ekin = 11.8808319913166 | erot = 17.1680950089713 | epot = -134.106716307269 | etot = -105.057789306981 +197000 ekin = 11.7566768590109 | erot = 14.2024644636955 | epot = -133.123489522261 | etot = -107.164348199554 +198000 ekin = 12.1381550502849 | erot = 13.1478608909175 | epot = -132.078377039903 | etot = -106.792361098701 +199000 ekin = 11.9597697644039 | erot = 13.1448027989405 | epot = -131.146235462498 | etot = -106.041662899154 +200000 ekin = 11.8205052250281 | erot = 14.3431211060147 | epot = -130.284658028576 | etot = -104.121031697533 +201000 ekin = 11.8812457901842 | erot = 14.4190696276244 | epot = -129.633912600305 | etot = -103.333597182497 +202000 ekin = 11.1908338617358 | erot = 14.3880198236556 | epot = -129.01607097923 | etot = -103.437217293839 +203000 ekin = 10.6609899095304 | erot = 14.1109959691538 | epot = -128.442280854454 | etot = -103.67029497577 +204000 ekin = 10.0808080300169 | erot = 14.6140545850541 | epot = -128.095060341458 | etot = -103.400197726387 +205000 ekin = 9.85497388226942 | erot = 15.5585210838952 | epot = -127.927122466239 | etot = -102.513627500074 +206000 ekin = 9.44812789479607 | erot = 16.560521312865 | epot = -127.828616126451 | etot = -101.81996691879 +207000 ekin = 9.2705277605019 | erot = 17.5495451600282 | epot = -127.7733931411 | etot = -100.95332022057 +208000 ekin = 9.05667723692406 | erot = 19.1888521647023 | epot = -127.622114295288 | etot = -99.376584893662 +209000 ekin = 9.32667962585868 | erot = 16.4248042387723 | epot = -127.283274007125 | etot = -101.531790142494 +210000 ekin = 9.34011427208157 | erot = 15.3881595231412 | epot = -126.735487311966 | etot = -102.007213516743 +211000 ekin = 9.51343965667034 | erot = 17.6651633952544 | epot = -126.065186083942 | etot = -98.8865830320172 +212000 ekin = 9.26268095198313 | erot = 15.4307754928622 | epot = -125.390904828464 | etot = -100.697448383618 +213000 ekin = 9.90035137711205 | erot = 16.237888309174 | epot = -124.67685918373 | etot = -98.5386194974435 +214000 ekin = 10.0267139039829 | erot = 15.3739472519941 | epot = -124.070465973723 | etot = -98.6698048177462 +215000 ekin = 10.2479120626749 | erot = 15.168771739759 | epot = -123.5900918068 | etot = -98.1734080043657 +216000 ekin = 10.7089047788332 | erot = 14.6064571242228 | epot = -123.264768153567 | etot = -97.9494062505112 +217000 ekin = 11.2868202815268 | erot = 15.3661782864349 | epot = -123.199040854786 | etot = -96.5460422868244 +218000 ekin = 11.3714971690666 | erot = 16.1553589822711 | epot = -123.363179203944 | etot = -95.8363230526061 +219000 ekin = 11.9010741217101 | erot = 15.4153558945661 | epot = -123.502901563405 | etot = -96.1864715471288 +220000 ekin = 12.3176284529673 | erot = 14.9201703957035 | epot = -123.787250097922 | etot = -96.5494512492515 +221000 ekin = 12.1714171931196 | erot = 14.2434404855463 | epot = -124.232136815822 | etot = -97.8172791371565 +222000 ekin = 12.2749120571917 | erot = 15.2768872539485 | epot = -124.823468086325 | etot = -97.2716687751848 +223000 ekin = 11.7897020552869 | erot = 14.2418293066223 | epot = -125.340319541526 | etot = -99.3087881796173 +224000 ekin = 12.5904708265255 | erot = 14.930049355487 | epot = -125.88307315034 | etot = -98.3625529683271 +225000 ekin = 13.2866427416859 | erot = 14.2177414042972 | epot = -126.451944677199 | etot = -98.947560531216 +226000 ekin = 14.0195514204802 | erot = 12.5131492601281 | epot = -126.861509712119 | etot = -100.328809031511 +227000 ekin = 14.5771739053929 | erot = 13.1226878209367 | epot = -127.216548125261 | etot = -99.5166863989319 +228000 ekin = 15.5098492893988 | erot = 13.724631675258 | epot = -127.526961289958 | etot = -98.2924803253013 +229000 ekin = 15.0379991852038 | erot = 15.0421277675249 | epot = -127.746349010415 | etot = -97.6662220576859 +230000 ekin = 14.9655772073185 | erot = 13.2122719576887 | epot = -127.912255072452 | etot = -99.7344059074447 +231000 ekin = 15.149504681299 | erot = 13.2192000733412 | epot = -127.956385488518 | etot = -99.5876807338778 +232000 ekin = 14.9381216821886 | erot = 14.4783826177061 | epot = -127.959401619599 | etot = -98.5428973197041 +233000 ekin = 14.5541213133396 | erot = 13.4137098644268 | epot = -127.978350373815 | etot = -100.010519196048 +234000 ekin = 14.4321853050326 | erot = 13.7604771949198 | epot = -127.932053105819 | etot = -99.7393906058661 +235000 ekin = 14.075998853953 | erot = 13.0397612447523 | epot = -127.801713655073 | etot = -100.685953556368 +236000 ekin = 14.1218487448576 | erot = 11.738392005745 | epot = -127.657366478895 | etot = -101.797125728292 +237000 ekin = 15.0850886197599 | erot = 10.8875373781651 | epot = -127.711659913863 | etot = -101.739033915938 +238000 ekin = 15.1222712066963 | erot = 12.0017200983468 | epot = -127.784954181148 | etot = -100.660962876105 +239000 ekin = 15.513104649803 | erot = 12.9664032026763 | epot = -128.030344605472 | etot = -99.5508367529925 +240000 ekin = 15.6599113206585 | erot = 14.5571933869969 | epot = -128.497592836165 | etot = -98.2804881285095 +241000 ekin = 15.8824211506483 | erot = 15.651281118972 | epot = -129.031608518898 | etot = -97.4979062492773 +242000 ekin = 15.6531568614874 | erot = 17.9847188762554 | epot = -129.475118370063 | etot = -95.8372426323203 +243000 ekin = 16.4286752104464 | erot = 19.5815869009233 | epot = -129.76230861541 | etot = -93.7520465040398 +244000 ekin = 16.3394547967301 | erot = 18.1079320641236 | epot = -129.952517130133 | etot = -95.5051302692797 +245000 ekin = 16.8516652636708 | erot = 21.5084428396106 | epot = -130.042993898219 | etot = -91.682885794938 +246000 ekin = 16.2142794013674 | erot = 20.8328300526537 | epot = -129.969581269428 | etot = -92.9224718154072 +247000 ekin = 15.5351355380904 | erot = 20.3306492075571 | epot = -129.776080373296 | etot = -93.9102956276486 +248000 ekin = 15.5326999292253 | erot = 17.6264238370196 | epot = -129.380780641676 | etot = -96.2216568754307 +249000 ekin = 15.6005286569212 | erot = 14.6372790883696 | epot = -128.991620094036 | etot = -98.7538123487453 +250000 ekin = 15.3019907608705 | erot = 11.5707409659116 | epot = -128.572625786308 | etot = -101.699894059526 +251000 ekin = 14.8424008700845 | erot = 11.5409169047425 | epot = -128.171854875477 | etot = -101.78853710065 +252000 ekin = 14.0881811540469 | erot = 11.935280004933 | epot = -127.786643136826 | etot = -101.763181977847 +253000 ekin = 13.8077466967518 | erot = 11.3150182310599 | epot = -127.466234955236 | etot = -102.343470027424 +254000 ekin = 13.4909914927484 | erot = 11.5319845638397 | epot = -127.362543592254 | etot = -102.339567535666 +255000 ekin = 13.4805976507166 | erot = 11.0955784275857 | epot = -127.397885679708 | etot = -102.821709601406 +256000 ekin = 12.9589283730017 | erot = 12.2379211313913 | epot = -127.489056816356 | etot = -102.292207311963 +257000 ekin = 13.0137415076953 | erot = 11.311393697849 | epot = -127.55538811969 | etot = -103.230252914146 +258000 ekin = 13.5211917161104 | erot = 12.0930034020847 | epot = -127.692253608274 | etot = -102.078058490079 +259000 ekin = 12.6081394987907 | erot = 11.1354151842502 | epot = -127.694681242159 | etot = -103.951126559119 +260000 ekin = 12.0306126643581 | erot = 12.068165825136 | epot = -127.788007862018 | etot = -103.689229372524 +261000 ekin = 11.6712630028346 | erot = 13.0367693142806 | epot = -127.986436961488 | etot = -103.278404644373 +262000 ekin = 11.2413910262091 | erot = 15.7538484940495 | epot = -128.233173068364 | etot = -101.237933548105 +263000 ekin = 11.0950814602042 | erot = 14.7646358718688 | epot = -128.60471709289 | etot = -102.744999760817 +264000 ekin = 10.6119365875484 | erot = 14.4112072406074 | epot = -129.085734723212 | etot = -104.062590895057 +265000 ekin = 10.579570043137 | erot = 16.6560278073956 | epot = -129.542969866575 | etot = -102.307372016042 +266000 ekin = 10.5226588316929 | erot = 18.1113177730103 | epot = -129.974040564248 | etot = -101.340063959545 +267000 ekin = 10.4287003526946 | erot = 16.6877176268463 | epot = -130.344448562148 | etot = -103.228030582607 +268000 ekin = 10.5877901133481 | erot = 15.1656319049267 | epot = -130.637228764668 | etot = -104.883806746393 +269000 ekin = 10.9852811387162 | erot = 16.0320363782053 | epot = -130.794054516044 | etot = -103.776736999123 +270000 ekin = 10.5687078071281 | erot = 16.3743105362243 | epot = -130.736687898519 | etot = -103.793669555167 +271000 ekin = 9.99158423586208 | erot = 15.5228198989367 | epot = -130.512100405461 | etot = -104.997696270662 +272000 ekin = 9.60764690373856 | erot = 14.5365399404247 | epot = -130.052200944354 | etot = -105.908014100191 +273000 ekin = 9.88762102060522 | erot = 13.0362776194251 | epot = -129.564225107536 | etot = -106.640326467505 +274000 ekin = 9.61772274500435 | erot = 13.6398685548783 | epot = -128.999438249703 | etot = -105.74184694982 +275000 ekin = 8.94677992468543 | erot = 12.9556954902446 | epot = -128.332527547958 | etot = -106.430052133028 +276000 ekin = 8.3584335311715 | erot = 13.2017156118579 | epot = -127.585007462439 | etot = -106.02485831941 +277000 ekin = 7.94992551817686 | erot = 12.6842109215291 | epot = -126.918026716016 | etot = -106.28389027631 +278000 ekin = 7.76653215340282 | erot = 12.8531406595677 | epot = -126.484978021444 | etot = -105.865305208474 +279000 ekin = 7.78343352835109 | erot = 14.2332649072589 | epot = -126.253341481669 | etot = -104.236643046059 +280000 ekin = 7.35330887841251 | erot = 14.4673264755642 | epot = -126.163511871335 | etot = -104.342876517359 +281000 ekin = 7.85275326933405 | erot = 14.4133642805592 | epot = -126.259915794876 | etot = -103.993798244983 +282000 ekin = 7.59386790871773 | erot = 16.7968997525039 | epot = -126.548690416207 | etot = -102.157922754985 +283000 ekin = 7.35527594979652 | erot = 16.8857993661909 | epot = -127.193261985613 | etot = -102.952186669625 +284000 ekin = 7.23651097691633 | erot = 17.1029976769801 | epot = -127.931231477133 | etot = -103.591722823237 +285000 ekin = 7.0753360049638 | erot = 17.4467129189669 | epot = -128.607262305958 | etot = -104.085213382028 +286000 ekin = 7.32033319851606 | erot = 17.1633115529782 | epot = -129.218718145393 | etot = -104.735073393899 +287000 ekin = 7.72392787692494 | erot = 16.4914860614417 | epot = -129.660366098165 | etot = -105.444952159798 +288000 ekin = 7.8846803036883 | erot = 14.5346886015918 | epot = -129.959287943351 | etot = -107.539919038071 +289000 ekin = 8.15449180858513 | erot = 13.6497039151859 | epot = -130.191654559662 | etot = -108.387458835891 +290000 ekin = 8.57025733949944 | erot = 11.7337972051479 | epot = -130.427723013256 | etot = -110.123668468609 +291000 ekin = 8.84501371392035 | erot = 11.4464085433319 | epot = -130.776530031292 | etot = -110.48510777404 +292000 ekin = 8.92636761817405 | erot = 11.5339265052695 | epot = -131.116859081799 | etot = -110.656564958356 +293000 ekin = 9.4188092936266 | erot = 10.6139923438188 | epot = -131.543780424308 | etot = -111.510978786863 +294000 ekin = 10.0249117072521 | erot = 11.1467770825211 | epot = -131.989966720275 | etot = -110.818277930502 +295000 ekin = 11.083703631995 | erot = 11.4510452094844 | epot = -132.47789071003 | etot = -109.94314186855 +296000 ekin = 11.6146048856785 | erot = 12.6868535987442 | epot = -132.914414362187 | etot = -108.612955877764 +297000 ekin = 11.8951229320331 | erot = 15.2697825399351 | epot = -133.445892377813 | etot = -106.280986905844 +298000 ekin = 12.4531615126796 | erot = 14.3674160150298 | epot = -133.890492541549 | etot = -107.069915013839 +299000 ekin = 13.196907114984 | erot = 14.7373108470961 | epot = -134.149282525159 | etot = -106.215064563079 +300000 ekin = 13.552623655237 | erot = 13.6896560161013 | epot = -134.199981280003 | etot = -106.957701608665 +301000 ekin = 14.1630542484217 | erot = 10.9749158485264 | epot = -134.19176613126 | etot = -109.053796034312 +302000 ekin = 14.5195459532838 | erot = 12.7065564931488 | epot = -134.217142307031 | etot = -106.991039860598 +303000 ekin = 14.8150523928287 | erot = 10.7628758137702 | epot = -134.250982614669 | etot = -108.67305440807 +304000 ekin = 15.2660168979802 | erot = 10.1752335071963 | epot = -134.244526718419 | etot = -108.803276313243 +305000 ekin = 15.3860602604058 | erot = 9.45759816681305 | epot = -134.133567089515 | etot = -109.289908662296 +306000 ekin = 15.7237397758356 | erot = 9.50282910127752 | epot = -133.94876479662 | etot = -108.722195919507 +307000 ekin = 15.8174557813954 | erot = 11.0016238644609 | epot = -133.697557997488 | etot = -106.878478351632 +308000 ekin = 15.7527451080622 | erot = 12.1931354321227 | epot = -133.444465811955 | etot = -105.49858527177 +309000 ekin = 15.5388064000501 | erot = 12.0318704352104 | epot = -133.232790168995 | etot = -105.662113333734 +310000 ekin = 15.7333675389695 | erot = 14.1342950777931 | epot = -133.029366911719 | etot = -103.161704294957 +311000 ekin = 15.6009535545179 | erot = 13.6526892945678 | epot = -132.838604928597 | etot = -103.584962079511 +312000 ekin = 16.4800347752494 | erot = 13.2349274624762 | epot = -132.817445618549 | etot = -103.102483380823 +313000 ekin = 17.4513785144268 | erot = 14.0129598068591 | epot = -132.753954889153 | etot = -101.289616567867 +314000 ekin = 17.5025641492033 | erot = 11.1600773517397 | epot = -132.721561414482 | etot = -104.058919913539 +315000 ekin = 17.6215931043552 | erot = 11.6530322479369 | epot = -132.83607154178 | etot = -103.561446189488 +316000 ekin = 18.3077509852464 | erot = 11.24428551734 | epot = -132.825110613688 | etot = -103.273074111101 +317000 ekin = 18.6646687475733 | erot = 11.3949578332599 | epot = -132.726178400251 | etot = -102.666551819418 +318000 ekin = 19.0449374377506 | erot = 10.6811792225528 | epot = -132.596843958719 | etot = -102.870727298416 +319000 ekin = 19.4739615661041 | erot = 10.1061598868736 | epot = -132.560298222539 | etot = -102.980176769561 +320000 ekin = 20.0845500729367 | erot = 9.07620734375012 | epot = -132.537630592136 | etot = -103.376873175449 +321000 ekin = 20.3735677110338 | erot = 9.58107527158863 | epot = -132.71350033056 | etot = -102.758857347937 +322000 ekin = 20.6065517684778 | erot = 10.44869872965 | epot = -133.101486382927 | etot = -102.0462358848 +323000 ekin = 20.0755652693402 | erot = 10.5792774360325 | epot = -133.548872422721 | etot = -102.894029717349 +324000 ekin = 19.5470787180692 | erot = 12.2962131053578 | epot = -134.037163912753 | etot = -102.193872089326 +325000 ekin = 19.3574089759549 | erot = 13.9344512333194 | epot = -134.514099492223 | etot = -101.222239282949 +326000 ekin = 18.9578651565007 | erot = 14.0599792857494 | epot = -134.832879117041 | etot = -101.815034674791 +327000 ekin = 18.522430937646 | erot = 15.3237238200694 | epot = -135.011431120887 | etot = -101.165276363172 +328000 ekin = 18.0035567184584 | erot = 14.5279082328483 | epot = -134.974755880337 | etot = -102.44329092903 +329000 ekin = 18.0984071439777 | erot = 15.2396238227656 | epot = -134.609246027312 | etot = -101.271215060568 +330000 ekin = 17.7721143388229 | erot = 13.525941768538 | epot = -134.02382664847 | etot = -102.725770541109 +331000 ekin = 16.9269057974283 | erot = 14.114199498117 | epot = -133.337136919405 | etot = -102.29603162386 +332000 ekin = 16.2137199937952 | erot = 13.5614363871077 | epot = -132.597645626193 | etot = -102.822489245291 +333000 ekin = 15.9975416411886 | erot = 14.1394884933731 | epot = -132.115505382769 | etot = -101.978475248208 +334000 ekin = 15.7346050674188 | erot = 14.4036291079367 | epot = -131.728484776204 | etot = -101.590250600849 +335000 ekin = 14.8435293968564 | erot = 14.34943376694 | epot = -131.346268113982 | etot = -102.153304950185 +336000 ekin = 13.819255551257 | erot = 14.8950079117048 | epot = -131.007488904444 | etot = -102.293225441482 +337000 ekin = 14.256466480469 | erot = 14.0159412985296 | epot = -130.688449631731 | etot = -102.416041852733 +338000 ekin = 14.2560987451645 | erot = 12.7376885355493 | epot = -130.454049417339 | etot = -103.460262136625 +339000 ekin = 14.3621400404064 | erot = 14.439342349414 | epot = -130.394260932836 | etot = -101.592778543015 +340000 ekin = 14.6559878293539 | erot = 14.5595854991738 | epot = -130.334888999638 | etot = -101.11931567111 +341000 ekin = 14.7435791817685 | erot = 15.9322314960963 | epot = -130.388598855483 | etot = -99.7127881776182 +342000 ekin = 15.1053540532649 | erot = 15.5267560594305 | epot = -130.534881968785 | etot = -99.9027718560899 +343000 ekin = 14.8346227466266 | erot = 15.1410476661794 | epot = -130.670876299797 | etot = -100.695205886991 +344000 ekin = 15.3397947857358 | erot = 14.6689121103972 | epot = -130.597244811671 | etot = -100.588537915538 +345000 ekin = 15.5825050885072 | erot = 11.849389855145 | epot = -130.482878783265 | etot = -103.050983839613 +346000 ekin = 15.557081118346 | erot = 12.1818765032741 | epot = -130.483868170778 | etot = -102.744910549158 +347000 ekin = 15.7870950105621 | erot = 12.7946686661666 | epot = -130.422215262255 | etot = -101.840451585527 +348000 ekin = 15.5352792323484 | erot = 13.3447055882308 | epot = -130.353231427955 | etot = -101.473246607375 +349000 ekin = 15.7477186936883 | erot = 14.4233688591029 | epot = -130.329494194302 | etot = -100.158406641511 +350000 ekin = 15.6170178096528 | erot = 14.8151960388694 | epot = -130.17949072562 | etot = -99.747276877098 +351000 ekin = 15.0398392687342 | erot = 15.5254714523236 | epot = -130.080810023417 | etot = -99.5154993023593 +352000 ekin = 14.6968059907976 | erot = 14.4538420025754 | epot = -129.97104832481 | etot = -100.820400331437 +353000 ekin = 14.1112287219651 | erot = 15.2115201534876 | epot = -129.83422590312 | etot = -100.511477027668 +354000 ekin = 13.8771677291463 | erot = 13.4124042697973 | epot = -129.753540110039 | etot = -102.463968111095 +355000 ekin = 13.7170691451417 | erot = 14.3544061195803 | epot = -129.751545876385 | etot = -101.680070611663 +356000 ekin = 13.4694668767048 | erot = 16.133528389581 | epot = -129.824882831913 | etot = -100.221887565627 +357000 ekin = 13.2929931449396 | erot = 16.4038366946648 | epot = -129.876709339247 | etot = -100.179879499643 +358000 ekin = 13.1750980708733 | erot = 17.3241105026107 | epot = -129.989834282264 | etot = -99.4906257087797 +359000 ekin = 13.380329272499 | erot = 19.6824191986732 | epot = -129.988552013529 | etot = -96.9258035423572 +360000 ekin = 13.4193225479689 | erot = 19.2098458345074 | epot = -129.914085935484 | etot = -97.2849175530075 +361000 ekin = 13.1014802992557 | erot = 19.5139031846452 | epot = -129.642748133153 | etot = -97.0273646492518 +362000 ekin = 13.3388646183525 | erot = 17.446873022162 | epot = -129.271499027633 | etot = -98.4857613871179 +363000 ekin = 14.7993334309696 | erot = 17.4970048461568 | epot = -128.636528824995 | etot = -96.3401905478691 +364000 ekin = 15.2510007602818 | erot = 16.7004926087045 | epot = -127.884102298463 | etot = -95.9326089294769 +365000 ekin = 16.0551556298892 | erot = 13.1331682140255 | epot = -127.106944773085 | etot = -97.9186209291702 +366000 ekin = 16.6135251477317 | erot = 10.7882784823258 | epot = -126.481864876555 | etot = -99.0800612464979 +367000 ekin = 17.2397770838844 | erot = 9.07697469116899 | epot = -125.869491600361 | etot = -99.5527398253073 +368000 ekin = 18.2647562627396 | erot = 8.83837372160177 | epot = -125.609398383494 | etot = -98.5062683991522 +369000 ekin = 19.6983956101792 | erot = 9.59177541868033 | epot = -125.74626802455 | etot = -96.4560969956904 +370000 ekin = 19.5709154020794 | erot = 8.91092874647536 | epot = -126.152873219342 | etot = -97.6710290707868 +371000 ekin = 18.8989004192531 | erot = 8.77992407799205 | epot = -126.728037482638 | etot = -99.0492129853924 +372000 ekin = 19.2813162804943 | erot = 10.0479492696922 | epot = -127.425754042496 | etot = -98.096488492309 +373000 ekin = 19.0086401168253 | erot = 10.1075091531877 | epot = -128.182979400039 | etot = -99.0668301300256 +374000 ekin = 19.4563014103425 | erot = 11.7647123799523 | epot = -128.910763698769 | etot = -97.6897499084737 +375000 ekin = 19.6239136950702 | erot = 13.1082491418006 | epot = -129.652938836285 | etot = -96.9207759994137 +376000 ekin = 19.0831811879331 | erot = 13.5410920095561 | epot = -130.604369980802 | etot = -97.9800967833132 +377000 ekin = 18.9430611051657 | erot = 15.4046155861757 | epot = -131.433252086557 | etot = -97.0855753952154 +378000 ekin = 18.4535587013679 | erot = 17.0768375430874 | epot = -132.074544242454 | etot = -96.5441479979988 +379000 ekin = 18.8502578619275 | erot = 17.0886051901337 | epot = -132.576199310533 | etot = -96.6373362584714 +380000 ekin = 19.475671525711 | erot = 17.425300301321 | epot = -132.839195209695 | etot = -95.9382233826627 +381000 ekin = 19.4174760667093 | erot = 16.919974731311 | epot = -132.976364420012 | etot = -96.638913621992 +382000 ekin = 19.1025374334182 | erot = 17.1130645388703 | epot = -132.829331451385 | etot = -96.6137294790962 +383000 ekin = 18.9362566793884 | erot = 17.3266414908685 | epot = -132.614748834884 | etot = -96.3518506646272 +384000 ekin = 18.7506243498791 | erot = 16.6762466864349 | epot = -132.283835208144 | etot = -96.8569641718296 +385000 ekin = 18.0674119365431 | erot = 15.5457529470262 | epot = -131.967883677018 | etot = -98.3547187934491 +386000 ekin = 17.7765715680376 | erot = 15.4653584270643 | epot = -131.931173947405 | etot = -98.689243952303 +387000 ekin = 17.5922997105643 | erot = 15.4866263147305 | epot = -131.962114117862 | etot = -98.8831880925669 +388000 ekin = 17.1354877146972 | erot = 14.6908885713179 | epot = -132.154913188456 | etot = -100.32853690244 +389000 ekin = 17.2978672800278 | erot = 14.3323941781807 | epot = -132.579373908437 | etot = -100.949112450229 +390000 ekin = 16.6548471381054 | erot = 14.4389161904763 | epot = -133.117852071241 | etot = -102.02408874266 +391000 ekin = 16.4991198143141 | erot = 15.6371247388717 | epot = -133.74702014809 | etot = -101.610775594904 +392000 ekin = 16.4281265667573 | erot = 15.2805744092357 | epot = -134.285663015389 | etot = -102.576962039396 +393000 ekin = 16.5088678003344 | erot = 14.6374026351446 | epot = -134.823632354354 | etot = -103.677361918875 +394000 ekin = 16.8667186647237 | erot = 14.4902912223106 | epot = -135.212337585278 | etot = -103.855327698243 +395000 ekin = 17.2109177950877 | erot = 13.0237509296312 | epot = -135.433194422107 | etot = -105.198525697388 +396000 ekin = 17.5831681572179 | erot = 13.0674839764192 | epot = -135.5411310502 | etot = -104.890478916563 +397000 ekin = 18.3467734506846 | erot = 12.3568347780265 | epot = -135.692051757534 | etot = -104.988443528823 +398000 ekin = 18.6260075083868 | erot = 11.5676720862242 | epot = -135.8484417868 | etot = -105.654762192189 +399000 ekin = 18.4927959871705 | erot = 9.61204888160112 | epot = -136.029564032426 | etot = -107.924719163654 +400000 ekin = 18.6435149197571 | erot = 9.559059652791 | epot = -136.063512666361 | etot = -107.860938093813 +401000 ekin = 18.495036639322 | erot = 8.81910426702044 | epot = -135.969397453423 | etot = -108.655256547081 +402000 ekin = 18.0973102085887 | erot = 9.21770434744583 | epot = -135.826258341845 | etot = -108.51124378581 +403000 ekin = 18.0427323472422 | erot = 10.5190252323493 | epot = -135.753331828009 | etot = -107.191574248417 +404000 ekin = 17.5776474210726 | erot = 9.98443155942648 | epot = -135.626108875126 | etot = -108.064029894627 +405000 ekin = 17.708707354373 | erot = 9.34584279346648 | epot = -135.363640656308 | etot = -108.309090508469 +406000 ekin = 17.2396707705326 | erot = 8.90477999440435 | epot = -135.2384727154 | etot = -109.094021950463 +407000 ekin = 17.7583314057474 | erot = 10.2665550367714 | epot = -135.16419443924 | etot = -107.139307996721 +408000 ekin = 16.6497478599537 | erot = 10.611196757942 | epot = -135.101475998093 | etot = -107.840531380197 +409000 ekin = 16.942845841028 | erot = 10.4168945438759 | epot = -135.194509236814 | etot = -107.83476885191 +410000 ekin = 16.4881349577911 | erot = 12.0730971512869 | epot = -135.351255421276 | etot = -106.790023312198 +411000 ekin = 16.1554736030566 | erot = 14.3298422267912 | epot = -135.479919148327 | etot = -104.994603318479 +412000 ekin = 16.5857499566834 | erot = 13.4737312711743 | epot = -135.584889444117 | etot = -105.525408216259 +413000 ekin = 16.9229179279286 | erot = 13.6039157859352 | epot = -135.514436450931 | etot = -104.987602737067 +414000 ekin = 16.5314068368499 | erot = 15.4040344847393 | epot = -135.352428551428 | etot = -103.416987229839 +415000 ekin = 16.1459888084541 | erot = 15.1961034970421 | epot = -135.089001803045 | etot = -103.746909497549 +416000 ekin = 16.0594536949154 | erot = 15.1002331509048 | epot = -134.764864008918 | etot = -103.605177163097 +417000 ekin = 15.6980662646932 | erot = 15.0388392647989 | epot = -134.315494988363 | etot = -103.578589458871 +418000 ekin = 14.8009500438545 | erot = 14.6697393541096 | epot = -133.903967690311 | etot = -104.433278292347 +419000 ekin = 14.6357923304129 | erot = 13.2510064578586 | epot = -133.488837449519 | etot = -105.602038661248 +420000 ekin = 13.7797138062255 | erot = 13.6736426456043 | epot = -133.082126294055 | etot = -105.628769842225 +421000 ekin = 12.919024364293 | erot = 14.4142500849553 | epot = -132.771092930571 | etot = -105.437818481323 +422000 ekin = 12.4606284745775 | erot = 13.6365236121425 | epot = -132.493275384809 | etot = -106.396123298089 +423000 ekin = 12.2948098735175 | erot = 15.893052207907 | epot = -132.380013343043 | etot = -104.192151261619 +424000 ekin = 11.745927681356 | erot = 17.5335098604016 | epot = -132.424796646041 | etot = -103.145359104284 +425000 ekin = 12.0006262659262 | erot = 15.539973283722 | epot = -132.540653755033 | etot = -105.000054205384 +426000 ekin = 11.8843491709195 | erot = 16.7940075159323 | epot = -132.662628106265 | etot = -103.984271419413 +427000 ekin = 11.3591082759808 | erot = 17.0425126325344 | epot = -132.894706769785 | etot = -104.49308586127 +428000 ekin = 10.74405872772 | erot = 18.3249469758695 | epot = -133.166202813839 | etot = -104.097197110249 +429000 ekin = 10.7706487509066 | erot = 17.6551088604746 | epot = -133.358870523568 | etot = -104.933112912187 +430000 ekin = 10.6474001981849 | erot = 18.596041889709 | epot = -133.511953764021 | etot = -104.268511676127 +431000 ekin = 11.1157718416981 | erot = 20.5642690531762 | epot = -133.457724392349 | etot = -101.777683497475 +432000 ekin = 10.9588563257813 | erot = 18.6638268050758 | epot = -133.288845550957 | etot = -103.6661624201 +433000 ekin = 11.6770191364917 | erot = 16.4659565290407 | epot = -133.019945473853 | etot = -104.87696980832 +434000 ekin = 12.1024379349047 | erot = 16.0016819384212 | epot = -132.762722000371 | etot = -104.658602127045 +435000 ekin = 12.349281362769 | erot = 13.3785279839521 | epot = -132.604369715003 | etot = -106.876560368282 +436000 ekin = 13.1471833683191 | erot = 13.9173006161182 | epot = -132.562594724265 | etot = -105.498110739827 +437000 ekin = 13.6350491625079 | erot = 13.1122068961503 | epot = -132.517452891629 | etot = -105.770196832971 +438000 ekin = 13.6930952898924 | erot = 14.2359944827941 | epot = -132.455362578639 | etot = -104.526272805953 +439000 ekin = 13.8605718764543 | erot = 13.5844935351474 | epot = -132.383154183074 | etot = -104.938088771472 +440000 ekin = 13.6442811020083 | erot = 14.4808963859129 | epot = -132.383844089461 | etot = -104.25866660154 +441000 ekin = 13.5515648121245 | erot = 13.0785991097761 | epot = -132.396376591798 | etot = -105.766212669898 +442000 ekin = 14.1256921745767 | erot = 12.4782565032754 | epot = -132.547264323122 | etot = -105.94331564527 +443000 ekin = 14.5691691188627 | erot = 13.8774098742386 | epot = -132.720623905077 | etot = -104.274044911975 +444000 ekin = 14.7351369676478 | erot = 14.3470950238126 | epot = -132.866409443678 | etot = -103.784177452217 +445000 ekin = 14.9644282174562 | erot = 15.6053547547498 | epot = -132.805608746253 | etot = -102.235825774047 +446000 ekin = 15.0045450016756 | erot = 13.6477020624871 | epot = -132.65253892759 | etot = -104.000291863427 +447000 ekin = 14.3245041504183 | erot = 13.6106925210228 | epot = -132.439878435946 | etot = -104.504681764505 +448000 ekin = 14.233916528542 | erot = 12.3909865857314 | epot = -132.243474706559 | etot = -105.618571592286 +449000 ekin = 14.1398313922663 | erot = 12.2685893909668 | epot = -132.06378980736 | etot = -105.655369024127 +450000 ekin = 13.4904273032194 | erot = 12.3330756316191 | epot = -131.830755010798 | etot = -106.00725207596 +451000 ekin = 13.300341297742 | erot = 11.1345212763943 | epot = -131.438716026705 | etot = -107.003853452569 +452000 ekin = 13.1916656544132 | erot = 12.0107960818815 | epot = -131.06562936513 | etot = -105.863167628836 +453000 ekin = 13.6470034210578 | erot = 11.3478854304713 | epot = -130.666197429497 | etot = -105.671308577968 +454000 ekin = 13.7514576509104 | erot = 11.0422941308611 | epot = -130.279471820623 | etot = -105.485720038851 +455000 ekin = 13.6427936386073 | erot = 10.6725549566639 | epot = -130.084596778391 | etot = -105.769248183119 +456000 ekin = 13.0332807830664 | erot = 11.1448945005553 | epot = -130.006108312447 | etot = -105.827933028825 +457000 ekin = 12.6888308068745 | erot = 11.996417916709 | epot = -129.866026242229 | etot = -105.180777518646 +458000 ekin = 12.2236956230155 | erot = 11.9723258535854 | epot = -129.822007447389 | etot = -105.625985970788 +459000 ekin = 12.4187372424446 | erot = 12.2448106818498 | epot = -130.011349416051 | etot = -105.347801491757 +460000 ekin = 12.3181219588596 | erot = 13.6300348406456 | epot = -130.301233711192 | etot = -104.353076911686 +461000 ekin = 13.0224185496646 | erot = 12.4015946976694 | epot = -130.754682803086 | etot = -105.330669555752 +462000 ekin = 13.8272851866575 | erot = 13.7167043927439 | epot = -131.088410073843 | etot = -103.544420494441 +463000 ekin = 14.233581499904 | erot = 12.5329824172969 | epot = -131.331794671857 | etot = -104.565230754656 +464000 ekin = 14.1261800982275 | erot = 13.9303608372166 | epot = -131.548600987817 | etot = -103.492060052373 +465000 ekin = 14.1255464940624 | erot = 13.3900400807099 | epot = -131.630321080862 | etot = -104.114734506089 +466000 ekin = 13.8228140080026 | erot = 12.5884468885677 | epot = -131.60685460129 | etot = -105.195593704719 +467000 ekin = 13.9322919754765 | erot = 13.4312985643275 | epot = -131.680549012765 | etot = -104.316958472961 +468000 ekin = 14.3853651937711 | erot = 12.6461801454634 | epot = -131.625011265765 | etot = -104.59346592653 +469000 ekin = 14.5533304292821 | erot = 16.0723443902969 | epot = -131.418212758337 | etot = -100.792537938758 +470000 ekin = 15.0840954556285 | erot = 16.222522877142 | epot = -131.148990199381 | etot = -99.8423718666102 +471000 ekin = 14.4219777322226 | erot = 15.8873237998424 | epot = -130.678043003916 | etot = -100.368741471851 +472000 ekin = 14.435030670305 | erot = 15.671788565829 | epot = -130.139079955408 | etot = -100.032260719274 +473000 ekin = 13.906204124583 | erot = 15.638897325228 | epot = -129.77698458443 | etot = -100.231883134619 +474000 ekin = 13.6024483079048 | erot = 14.9117660516568 | epot = -129.455404640313 | etot = -100.941190280752 +475000 ekin = 12.824122130844 | erot = 15.5367178310513 | epot = -129.246309588152 | etot = -100.885469626257 +476000 ekin = 12.9055013167445 | erot = 14.6727742202391 | epot = -129.302333908223 | etot = -101.72405837124 +477000 ekin = 12.7196731835606 | erot = 14.3993459723445 | epot = -129.64652145757 | etot = -102.527502301665 +478000 ekin = 13.3386835875674 | erot = 14.5179440867012 | epot = -130.153117698304 | etot = -102.296490024035 +479000 ekin = 13.8396392901302 | erot = 13.6621367485581 | epot = -130.781114095862 | etot = -103.279338057174 +480000 ekin = 14.2724362045435 | erot = 15.784109317918 | epot = -131.413694225648 | etot = -101.357148703186 +481000 ekin = 14.0102282052329 | erot = 16.0578586490324 | epot = -131.929137624341 | etot = -101.861050770076 +482000 ekin = 14.0956208717202 | erot = 15.8675233063324 | epot = -132.167277100212 | etot = -102.204132922159 +483000 ekin = 13.8372321085018 | erot = 14.5340925107821 | epot = -132.001986789449 | etot = -103.630662170165 +484000 ekin = 13.4224547855769 | erot = 11.9661360017051 | epot = -131.683314721398 | etot = -106.294723934116 +485000 ekin = 13.1373330656359 | erot = 11.3254954130182 | epot = -131.289318850469 | etot = -106.826490371815 +486000 ekin = 13.905837100344 | erot = 12.1980994310324 | epot = -130.930010356581 | etot = -104.826073825204 +487000 ekin = 13.2698534777382 | erot = 11.8745698433001 | epot = -130.5624327701 | etot = -105.418009449061 +488000 ekin = 12.9434697199259 | erot = 12.0293958304853 | epot = -130.209265396125 | etot = -105.236399845714 +489000 ekin = 12.5721899198871 | erot = 8.47459617531023 | epot = -129.953831166846 | etot = -108.907045071649 +490000 ekin = 12.3390702542933 | erot = 7.86378661329589 | epot = -129.753215573881 | etot = -109.550358706292 +491000 ekin = 11.9624599841506 | erot = 8.41735013444669 | epot = -129.506172001993 | etot = -109.126361883396 +492000 ekin = 11.7077910623616 | erot = 9.63580876658954 | epot = -129.43578091039 | etot = -108.092181081439 +493000 ekin = 11.1244386116376 | erot = 11.4939505930869 | epot = -129.383239390152 | etot = -106.764850185427 +494000 ekin = 11.0781415353741 | erot = 13.0857204067954 | epot = -129.404483774133 | etot = -105.240621831963 +495000 ekin = 11.4990453516689 | erot = 14.0188122780217 | epot = -129.557836878698 | etot = -104.039979249008 +496000 ekin = 11.5056539707761 | erot = 12.8857921899793 | epot = -129.825905288658 | etot = -105.434459127903 +497000 ekin = 11.33134224258 | erot = 13.2836312713858 | epot = -130.109579120835 | etot = -105.494605606869 +498000 ekin = 11.4981547815264 | erot = 15.3140349034712 | epot = -130.559763793736 | etot = -103.747574108738 +499000 ekin = 11.1599160547319 | erot = 14.6965934583534 | epot = -131.023052476114 | etot = -105.166542963029 +500000 ekin = 10.7780642831738 | erot = 15.7901919369947 | epot = -131.533138574135 | etot = -104.964882353967 +501000 ekin = 10.720403632948 | erot = 14.8758201582326 | epot = -132.030158305869 | etot = -106.433934514688 +502000 ekin = 10.9110010846821 | erot = 16.0790893187808 | epot = -132.428098038251 | etot = -105.438007634788 +503000 ekin = 10.9881321156139 | erot = 18.4086921037074 | epot = -132.690429019574 | etot = -103.293604800253 +504000 ekin = 11.2747688970756 | erot = 18.3069766546834 | epot = -132.868714178775 | etot = -103.286968627016 +505000 ekin = 11.0647415890157 | erot = 16.9097240173448 | epot = -132.895739990367 | etot = -104.921274384007 +506000 ekin = 11.7075716116498 | erot = 15.491840602935 | epot = -132.740532250649 | etot = -105.541120036064 +507000 ekin = 11.3011932151634 | erot = 15.9113427794058 | epot = -132.415188396473 | etot = -105.202652401904 +508000 ekin = 11.6967952061443 | erot = 14.7240977646156 | epot = -131.952406046646 | etot = -105.531513075886 +509000 ekin = 11.6315150466958 | erot = 13.5300219702026 | epot = -131.434217700445 | etot = -106.272680683546 +510000 ekin = 12.2520798346389 | erot = 11.1506231276725 | epot = -130.950401471758 | etot = -107.547698509446 +511000 ekin = 12.5036986807164 | erot = 11.0966142079411 | epot = -130.612066388725 | etot = -107.011753500067 +512000 ekin = 12.3982520931714 | erot = 11.1407951595418 | epot = -130.506298860028 | etot = -106.967251607315 +513000 ekin = 11.8503807436704 | erot = 10.6395006743577 | epot = -130.62994085624 | etot = -108.140059438211 +514000 ekin = 11.6931801130336 | erot = 10.0284485074895 | epot = -131.026141821515 | etot = -109.304513200992 +515000 ekin = 11.7542279720105 | erot = 9.99471209356388 | epot = -131.61924379854 | etot = -109.870303732966 +516000 ekin = 11.4577827917683 | erot = 9.46971305059919 | epot = -132.261609421054 | etot = -111.334113578686 +517000 ekin = 11.2718685099608 | erot = 8.19398630894372 | epot = -132.791968639562 | etot = -113.326113820658 +518000 ekin = 11.3016092575651 | erot = 10.2172039155432 | epot = -133.256960381085 | etot = -111.738147207976 +519000 ekin = 11.3134437464979 | erot = 9.77961157844874 | epot = -133.703814863063 | etot = -112.610759538116 +520000 ekin = 11.9401995794921 | erot = 9.94217963136258 | epot = -134.138670478908 | etot = -112.256291268053 +521000 ekin = 11.6110284291038 | erot = 10.4252254290505 | epot = -134.523960362929 | etot = -112.487706504775 +522000 ekin = 11.7583420057528 | erot = 10.5600256573471 | epot = -134.902954163118 | etot = -112.584586500018 +523000 ekin = 12.2195814890805 | erot = 10.484479844249 | epot = -135.099883008383 | etot = -112.395821675053 +524000 ekin = 12.536206091596 | erot = 10.2464120884985 | epot = -135.197150509169 | etot = -112.414532329075 +525000 ekin = 12.7695180124394 | erot = 12.830924120624 | epot = -135.181443853743 | etot = -109.581001720679 +526000 ekin = 13.4914714182443 | erot = 13.3323995889542 | epot = -134.989013161967 | etot = -108.165142154768 +527000 ekin = 13.6339858533173 | erot = 14.1143226731303 | epot = -134.603919851952 | etot = -106.855611325504 +528000 ekin = 13.9871131035254 | erot = 13.4790195739988 | epot = -134.158105371852 | etot = -106.691972694328 +529000 ekin = 13.6676266211537 | erot = 13.2846277161303 | epot = -133.587001654026 | etot = -106.634747316742 +530000 ekin = 13.8931133897467 | erot = 11.6197807566239 | epot = -132.893711115648 | etot = -107.380816969277 +531000 ekin = 13.1581397494984 | erot = 10.5027113889053 | epot = -132.366500286018 | etot = -108.705649147614 +532000 ekin = 13.0159641084816 | erot = 9.74741653324235 | epot = -132.024821707355 | etot = -109.261441065631 +533000 ekin = 12.7093786848764 | erot = 11.1416896656569 | epot = -131.697717778404 | etot = -107.84664942787 +534000 ekin = 13.1731011809403 | erot = 11.234780019293 | epot = -131.512303718956 | etot = -107.104422518723 +535000 ekin = 12.2968228666283 | erot = 11.4846073479047 | epot = -131.474751059282 | etot = -107.693320844749 +536000 ekin = 11.5423021442201 | erot = 13.2447755418492 | epot = -131.50032350842 | etot = -106.713245822351 +537000 ekin = 11.2051679081485 | erot = 13.3250331992255 | epot = -131.521899174971 | etot = -106.991698067597 +538000 ekin = 10.5294344085608 | erot = 14.7761967332319 | epot = -131.383857857022 | etot = -106.078226715229 +539000 ekin = 10.185806871544 | erot = 15.4028825102826 | epot = -131.074787080495 | etot = -105.486097698668 +540000 ekin = 9.43449944911005 | erot = 16.5592825971122 | epot = -130.579041867527 | etot = -104.585259821305 +541000 ekin = 8.78189284925949 | erot = 16.499053893454 | epot = -129.848069059872 | etot = -104.567122317159 +542000 ekin = 8.57200654572226 | erot = 13.9898084335997 | epot = -128.994341371238 | etot = -106.432526391916 +543000 ekin = 8.48555433974962 | erot = 11.975315234089 | epot = -127.987968360581 | etot = -107.527098786742 +544000 ekin = 7.96647321950487 | erot = 11.2184967506479 | epot = -127.002534367986 | etot = -107.817564397833 +545000 ekin = 7.66004105211321 | erot = 10.7080025987845 | epot = -126.130595958291 | etot = -107.762552307393 +546000 ekin = 7.06613495262288 | erot = 9.6002881909899 | epot = -125.557639605507 | etot = -108.891216461894 +547000 ekin = 7.36411379188746 | erot = 8.5798098555711 | epot = -125.534102025062 | etot = -109.590178377603 +548000 ekin = 7.67836324990163 | erot = 10.4827717354784 | epot = -125.855244036483 | etot = -107.694109051103 +549000 ekin = 7.53512550399845 | erot = 11.187359733996 | epot = -126.364806908004 | etot = -107.64232167001 +550000 ekin = 7.86533308362698 | erot = 12.3828037628687 | epot = -127.001709461581 | etot = -106.753572615086 +551000 ekin = 8.2919003989052 | erot = 14.6756554271348 | epot = -127.700019966059 | etot = -104.732464140019 +552000 ekin = 9.12142958179215 | erot = 15.3500028547346 | epot = -128.331143583993 | etot = -103.859711147467 +553000 ekin = 9.28716397081024 | erot = 14.7937796025153 | epot = -128.943798064185 | etot = -104.862854490859 +554000 ekin = 9.60827102742978 | erot = 14.5542827554277 | epot = -129.315782051341 | etot = -105.153228268484 +555000 ekin = 9.75156872107715 | erot = 13.7256451762815 | epot = -129.402138106003 | etot = -105.924924208644 +556000 ekin = 10.591262420886 | erot = 14.1011153234612 | epot = -129.339658998616 | etot = -104.647281254269 +557000 ekin = 11.0661812655726 | erot = 14.5765059160724 | epot = -129.157158809594 | etot = -103.514471627949 +558000 ekin = 11.9848375025011 | erot = 15.6316594136391 | epot = -128.917135875743 | etot = -101.300638959602 +559000 ekin = 12.4984336945226 | erot = 15.4984434935456 | epot = -128.511580820598 | etot = -100.51470363253 +560000 ekin = 12.7125630744296 | erot = 14.2557121467619 | epot = -128.104959570362 | etot = -101.136684349171 +561000 ekin = 13.0021457709909 | erot = 14.2140861936463 | epot = -127.967258289089 | etot = -100.751026324452 +562000 ekin = 12.9111077378043 | erot = 14.5809064217209 | epot = -127.853767783697 | etot = -100.361753624171 +563000 ekin = 12.8539990412072 | erot = 14.3589235788587 | epot = -127.869234305675 | etot = -100.656311685609 +564000 ekin = 13.6377557966074 | erot = 12.5940313423354 | epot = -128.066659471603 | etot = -101.834872332661 +565000 ekin = 13.7859200073662 | erot = 13.1002138307723 | epot = -128.411125869716 | etot = -101.524992031578 +566000 ekin = 14.3793917966067 | erot = 14.7163468779501 | epot = -128.789096622906 | etot = -99.6933579483494 +567000 ekin = 14.5329135783505 | erot = 15.8458849175852 | epot = -129.174356602354 | etot = -98.7955581064185 +568000 ekin = 15.0126672916507 | erot = 16.3995947000213 | epot = -129.488105101221 | etot = -98.0758431095491 +569000 ekin = 15.4823990471097 | erot = 15.1400173282169 | epot = -129.721190178973 | etot = -99.0987738036465 +570000 ekin = 15.2652432676604 | erot = 14.0400444480291 | epot = -129.663603273428 | etot = -100.358315557738 +571000 ekin = 15.1960180928438 | erot = 15.2333113599558 | epot = -129.285234325386 | etot = -98.8559048725867 +572000 ekin = 14.2244862323778 | erot = 15.3588426722882 | epot = -128.691549749642 | etot = -99.1082208449758 +573000 ekin = 14.3247255314221 | erot = 15.2838217371065 | epot = -127.915895939713 | etot = -98.3073486711846 +574000 ekin = 13.8328485668081 | erot = 16.0911195322339 | epot = -127.259258688926 | etot = -97.3352905898843 +575000 ekin = 12.2894285073784 | erot = 14.0030483890098 | epot = -126.752490227254 | etot = -100.460013330866 +576000 ekin = 12.675092902127 | erot = 13.875494112131 | epot = -126.443913021454 | etot = -99.8933260071956 +577000 ekin = 12.8302006347986 | erot = 13.5566542600766 | epot = -126.229749925447 | etot = -99.8428950305716 +578000 ekin = 12.3973073325353 | erot = 13.367501392846 | epot = -125.944425149808 | etot = -100.179616424427 +579000 ekin = 12.4969856893803 | erot = 13.2211553313989 | epot = -125.639620042896 | etot = -99.9214790221165 +580000 ekin = 12.2171822571891 | erot = 13.6186421452794 | epot = -125.360378762533 | etot = -99.524554360064 +581000 ekin = 12.2252107821838 | erot = 13.688527688114 | epot = -125.066396673108 | etot = -99.15265820281 +582000 ekin = 12.5438750562638 | erot = 14.1768715313422 | epot = -124.698785826033 | etot = -97.9780392384274 +583000 ekin = 12.5380750747106 | erot = 14.5001920749132 | epot = -124.392003106806 | etot = -97.3537359571822 +584000 ekin = 12.3406221559926 | erot = 15.3339504928243 | epot = -124.287586528117 | etot = -96.6130138792997 +585000 ekin = 12.3990757906099 | erot = 15.8020458644105 | epot = -124.119365581542 | etot = -95.9182439265215 +586000 ekin = 12.1190359199953 | erot = 14.1845434930415 | epot = -124.012210724038 | etot = -97.7086313110016 +587000 ekin = 12.3583734147512 | erot = 12.6837508331823 | epot = -124.019651244371 | etot = -98.9775269964375 +588000 ekin = 12.1093370015091 | erot = 12.224929613342 | epot = -124.009485650513 | etot = -99.6752190356617 +589000 ekin = 12.7058628422607 | erot = 12.6755414025477 | epot = -124.146501688458 | etot = -98.7650974436494 +590000 ekin = 13.5724385310838 | erot = 11.6851077070925 | epot = -124.469602180811 | etot = -99.2120559426343 +591000 ekin = 13.9648833175222 | erot = 11.7829550620435 | epot = -124.977098177567 | etot = -99.229259798001 +592000 ekin = 14.4468708943991 | erot = 10.4693339695267 | epot = -125.37966268423 | etot = -100.463457820304 +593000 ekin = 14.2853778011465 | erot = 10.6838640494361 | epot = -125.899049747802 | etot = -100.929807897219 +594000 ekin = 14.2484623315 | erot = 11.3956366286547 | epot = -126.563145974947 | etot = -100.919047014793 +595000 ekin = 14.5432468578032 | erot = 11.5096332395875 | epot = -127.31254003686 | etot = -101.259659939469 +596000 ekin = 15.7004738515543 | erot = 13.9287180268694 | epot = -128.285375863105 | etot = -98.6561839846811 +597000 ekin = 15.9594818135511 | erot = 16.6195679021881 | epot = -129.261139197126 | etot = -96.682089481387 +598000 ekin = 15.688947247649 | erot = 17.7915161364841 | epot = -130.157771281092 | etot = -96.6773078969585 +599000 ekin = 15.3794249114834 | erot = 15.7367004273062 | epot = -130.695250974136 | etot = -99.5791256353462 +600000 ekin = 14.9121548743718 | erot = 17.8944679163932 | epot = -130.884266476227 | etot = -98.0776436854616 +601000 ekin = 14.5733848977638 | erot = 16.7424040931935 | epot = -130.766918234694 | etot = -99.451129243737 +602000 ekin = 14.0065213221307 | erot = 16.001016861689 | epot = -130.525185821509 | etot = -100.517647637689 +603000 ekin = 13.1967928818603 | erot = 16.4154887990088 | epot = -130.236290569545 | etot = -100.624008888676 +604000 ekin = 12.3311914650794 | erot = 15.6969694775336 | epot = -129.841852174415 | etot = -101.813691231802 +605000 ekin = 12.0612301148609 | erot = 19.0702073568416 | epot = -129.265530748919 | etot = -98.1340932772164 +606000 ekin = 11.588475893498 | erot = 18.6236027196818 | epot = -128.561179687128 | etot = -98.349101073948 +607000 ekin = 11.7321101978434 | erot = 16.9146116711412 | epot = -127.723815602833 | etot = -99.0770937338486 +608000 ekin = 11.3658517138785 | erot = 17.8261844157427 | epot = -126.863647516403 | etot = -97.6716113867816 +609000 ekin = 10.6556809697065 | erot = 20.6644350673316 | epot = -125.950421629035 | etot = -94.6303055919974 +610000 ekin = 10.7853361626725 | erot = 21.6050204002385 | epot = -125.00400963072 | etot = -92.6136530678089 +611000 ekin = 11.1706200435126 | erot = 21.0454340328635 | epot = -124.143633036291 | etot = -91.9275789599151 +612000 ekin = 11.7961607726653 | erot = 19.8808360682819 | epot = -123.303763137073 | etot = -91.6267662961261 +613000 ekin = 12.2790441909626 | erot = 18.1523884321779 | epot = -122.55853939467 | etot = -92.1271067715296 +614000 ekin = 12.3418202948158 | erot = 16.0522193746511 | epot = -122.154911138626 | etot = -93.7608714691587 +615000 ekin = 13.0138767109882 | erot = 15.7976520852059 | epot = -122.104539054864 | etot = -93.2930102586696 +616000 ekin = 13.1684757155919 | erot = 14.2607383451312 | epot = -122.282441526308 | etot = -94.8532274655853 +617000 ekin = 13.6404132275008 | erot = 11.794659359218 | epot = -122.517742746132 | etot = -97.0826701594137 +618000 ekin = 13.6659084124786 | erot = 11.759331412587 | epot = -123.061651867184 | etot = -97.6364120421179 +619000 ekin = 14.6065145093282 | erot = 14.7511017433686 | epot = -123.748631170987 | etot = -94.3910149182907 +620000 ekin = 15.50054373939 | erot = 16.0987287820653 | epot = -124.593446193433 | etot = -92.9941736719774 +621000 ekin = 16.3423395899253 | erot = 16.5059806267673 | epot = -125.362014843738 | etot = -92.513694627045 +622000 ekin = 16.5005311105408 | erot = 17.6619817448939 | epot = -126.010027927038 | etot = -91.8475150716028 +623000 ekin = 16.9173697080473 | erot = 16.9196411258518 | epot = -126.526201775063 | etot = -92.6891909411641 +624000 ekin = 16.8630691072179 | erot = 16.4004847277849 | epot = -126.768008337096 | etot = -93.5044545020931 +625000 ekin = 17.4512664612524 | erot = 16.0587940917397 | epot = -126.935422339869 | etot = -93.4253617868772 +626000 ekin = 17.2936665728482 | erot = 15.3128836830613 | epot = -127.037669686934 | etot = -94.4311194310244 +627000 ekin = 17.4654693594244 | erot = 14.8142528789145 | epot = -127.145731848601 | etot = -94.8660096102618 +628000 ekin = 17.5818742341078 | erot = 15.9486246522772 | epot = -127.148364769085 | etot = -93.6178658826997 +629000 ekin = 18.0834611662905 | erot = 14.6756355733634 | epot = -126.952323014996 | etot = -94.1932262753423 +630000 ekin = 17.8840995792684 | erot = 13.401205848584 | epot = -126.678532269084 | etot = -95.3932268412314 +631000 ekin = 18.1935296729536 | erot = 12.4502314489952 | epot = -126.440360181863 | etot = -95.7965990599137 +632000 ekin = 18.9221681447056 | erot = 11.8661552902894 | epot = -126.441308644557 | etot = -95.6529852095616 +633000 ekin = 19.2113067946158 | erot = 13.1594397129498 | epot = -126.706742517594 | etot = -94.3359960100281 +634000 ekin = 20.3301717379256 | erot = 12.4235710364728 | epot = -127.043793535812 | etot = -94.2900507614131 +635000 ekin = 20.7759513247257 | erot = 12.3714841432956 | epot = -127.372941120786 | etot = -94.2255056527646 +636000 ekin = 20.7687696611453 | erot = 12.8074006314596 | epot = -127.520085768786 | etot = -93.9439154761807 +637000 ekin = 21.1093142137652 | erot = 12.4841738790966 | epot = -127.569514049459 | etot = -93.9760259565968 +638000 ekin = 21.1020473669491 | erot = 12.702087177402 | epot = -127.554195141098 | etot = -93.7500605967471 +639000 ekin = 21.0577266467998 | erot = 12.7003005444012 | epot = -127.63753643133 | etot = -93.8795092401288 +640000 ekin = 21.3937406740469 | erot = 12.4472064696826 | epot = -127.682435047445 | etot = -93.8414879037152 +641000 ekin = 21.4216186865483 | erot = 12.3631944402938 | epot = -127.552900136034 | etot = -93.7680870091921 +642000 ekin = 20.4367389932093 | erot = 14.1541808544319 | epot = -127.30152366589 | etot = -92.7106038182489 +643000 ekin = 20.2979377082655 | erot = 15.0024944362832 | epot = -126.889326829062 | etot = -91.5888946845129 +644000 ekin = 20.2058489999334 | erot = 15.491031004524 | epot = -126.334551618194 | etot = -90.6376716137364 +645000 ekin = 18.9169718743869 | erot = 15.6969515425462 | epot = -125.546440489333 | etot = -90.9325170723995 +646000 ekin = 17.4657002730335 | erot = 15.7137371606576 | epot = -124.573135958619 | etot = -91.3936985249283 +647000 ekin = 16.2686752311563 | erot = 16.1291056474252 | epot = -123.636469263527 | etot = -91.2386883849459 +648000 ekin = 14.6234867914952 | erot = 15.1988644086656 | epot = -122.221359701124 | etot = -92.3990085009632 +649000 ekin = 13.9765767464104 | erot = 14.3359749226089 | epot = -122.017908102962 | etot = -93.7053564339431 +650000 ekin = 13.3083593767564 | erot = 13.3294571145747 | epot = -121.878888386605 | etot = -95.2410718952743 +651000 ekin = 13.2481271072517 | erot = 13.6096229918074 | epot = -121.877302511337 | etot = -95.0195524122776 +652000 ekin = 13.358235640095 | erot = 12.2956271119863 | epot = -122.107622041216 | etot = -96.4537592891344 +653000 ekin = 13.2134408727768 | erot = 12.144377852402 | epot = -122.525474643612 | etot = -97.1676559184336 +654000 ekin = 13.6401865133442 | erot = 12.1024105437077 | epot = -123.091177034103 | etot = -97.3485799770511 +655000 ekin = 14.1382388158376 | erot = 11.3185588850676 | epot = -123.754996028194 | etot = -98.2981983272888 +656000 ekin = 15.3589393726188 | erot = 11.7208375803217 | epot = -124.424910472245 | etot = -97.3451335193042 +657000 ekin = 15.985407864231 | erot = 11.40551206666 | epot = -125.026173045199 | etot = -97.6352531143076 +658000 ekin = 15.9208719205986 | erot = 10.5063118388263 | epot = -125.492025652596 | etot = -99.0648418931712 +659000 ekin = 15.4034330423769 | erot = 7.98268499567967 | epot = -125.846077304125 | etot = -102.459959266068 +660000 ekin = 15.8957184486827 | erot = 7.3209534339452 | epot = -126.090355322523 | etot = -102.873683439896 +661000 ekin = 16.0994929831095 | erot = 6.89812040768852 | epot = -126.301291213824 | etot = -103.303677823026 +662000 ekin = 16.037777694708 | erot = 7.39356761966682 | epot = -126.596997952833 | etot = -103.165652638458 +663000 ekin = 16.2514079166258 | erot = 8.77356221161054 | epot = -126.93775348304 | etot = -101.912783354803 +664000 ekin = 16.6901738665476 | erot = 11.4459754779044 | epot = -127.179645052808 | etot = -99.0434957083556 +665000 ekin = 16.5168554988859 | erot = 12.4360899934879 | epot = -127.289193251941 | etot = -98.3362477595674 +666000 ekin = 16.4595059120294 | erot = 12.353053219114 | epot = -127.360757310456 | etot = -98.5481981793122 +667000 ekin = 16.4576302978905 | erot = 10.6184216922781 | epot = -127.296116321961 | etot = -100.220064331792 +668000 ekin = 16.2951279848706 | erot = 11.6399446274125 | epot = -127.06763280924 | etot = -99.1325601969572 +669000 ekin = 15.6309971924969 | erot = 10.9248518784648 | epot = -126.782455817663 | etot = -100.226606746701 +670000 ekin = 14.69938651138 | erot = 10.2971128796956 | epot = -126.574920158785 | etot = -101.57842076771 +671000 ekin = 14.2333953046718 | erot = 10.2958943118339 | epot = -126.494167399866 | etot = -101.96487778336 +672000 ekin = 14.0074824420819 | erot = 12.0298112037107 | epot = -126.517420140033 | etot = -100.48012649424 +673000 ekin = 13.8132378029881 | erot = 13.3257004951971 | epot = -126.699790731221 | etot = -99.5608524330355 +674000 ekin = 14.3310730802634 | erot = 14.2903823669966 | epot = -126.887224692459 | etot = -98.2657692451993 +675000 ekin = 14.094285780631 | erot = 14.2041424258065 | epot = -127.072500358167 | etot = -98.7740721517297 +676000 ekin = 13.8809716162165 | erot = 14.7571704853675 | epot = -127.244568591992 | etot = -98.6064264904077 +677000 ekin = 13.4750319734461 | erot = 15.8989890896798 | epot = -127.406610822491 | etot = -98.0325897593653 +678000 ekin = 13.204536716915 | erot = 17.060711912575 | epot = -127.537901226718 | etot = -97.2726525972281 +679000 ekin = 13.5094667548578 | erot = 15.8485162061999 | epot = -127.492441090116 | etot = -98.1344581290587 +680000 ekin = 13.7317758530289 | erot = 16.6403654355717 | epot = -127.328352212677 | etot = -96.9562109240759 +681000 ekin = 13.7420697940313 | erot = 16.3253050798175 | epot = -127.033355132541 | etot = -96.9659802586922 +682000 ekin = 13.8865876794374 | erot = 14.1705397429866 | epot = -126.713856182991 | etot = -98.6567287605673 +683000 ekin = 14.1539214405653 | erot = 14.3580474340757 | epot = -126.316182701513 | etot = -97.8042138268716 +684000 ekin = 14.9114202003918 | erot = 13.098285055507 | epot = -125.836001617955 | etot = -97.8262963620566 +685000 ekin = 15.6544076621281 | erot = 11.76351824854 | epot = -125.419422292015 | etot = -98.0014963813465 +686000 ekin = 16.1073557341363 | erot = 9.79708868574903 | epot = -125.048475203594 | etot = -99.1440307837083 +687000 ekin = 16.5128176144743 | erot = 9.40698642310967 | epot = -124.806005792176 | etot = -98.8862017545918 +688000 ekin = 15.9944086012455 | erot = 7.89646425166629 | epot = -124.924212239256 | etot = -101.033339386344 +689000 ekin = 16.2230834947296 | erot = 8.55340876385102 | epot = -125.169534908068 | etot = -100.393042649488 +690000 ekin = 16.7878666602026 | erot = 10.2864631449479 | epot = -125.473510294471 | etot = -98.3991804893207 +691000 ekin = 17.8806968640178 | erot = 10.4556964351401 | epot = -125.769184514249 | etot = -97.4327912150911 +692000 ekin = 18.0381729758976 | erot = 11.8035409722969 | epot = -126.182960500285 | etot = -96.3412465520901 +693000 ekin = 18.1893971688534 | erot = 10.8893717674973 | epot = -126.682628911312 | etot = -97.6038599749618 +694000 ekin = 18.0024663245898 | erot = 9.63008190809017 | epot = -127.134149566016 | etot = -99.5016013333359 +695000 ekin = 17.9106177585088 | erot = 9.38908818759556 | epot = -127.458855842113 | etot = -100.159149896008 +696000 ekin = 18.8015538407413 | erot = 11.3106121967171 | epot = -127.951593054122 | etot = -97.8394270166638 +697000 ekin = 19.6151462844322 | erot = 11.749803807872 | epot = -128.248456377438 | etot = -96.883506285134 +698000 ekin = 19.9817732592184 | erot = 11.9234805546314 | epot = -128.37723140647 | etot = -96.4719775926202 +699000 ekin = 20.492332894368 | erot = 10.3463897474668 | epot = -128.344722500898 | etot = -97.5059998590627 +700000 ekin = 20.3061292470497 | erot = 10.4871647814256 | epot = -128.166934219072 | etot = -97.3736401905967 +701000 ekin = 20.435163166204 | erot = 11.9667131012207 | epot = -127.987082299128 | etot = -95.5852060317033 +702000 ekin = 19.6138488562644 | erot = 11.5598664205714 | epot = -127.589391748164 | etot = -96.4156764713278 +703000 ekin = 18.9781269955423 | erot = 11.1471421540445 | epot = -126.963232468615 | etot = -96.8379633190278 +704000 ekin = 18.1895189194246 | erot = 11.7320537727523 | epot = -126.181700585601 | etot = -96.2601278934237 +705000 ekin = 17.3387627788471 | erot = 10.3965571086159 | epot = -125.378399726584 | etot = -97.6430798391206 +706000 ekin = 16.8701199797021 | erot = 9.80258033004247 | epot = -124.55810673811 | etot = -97.8854064283659 +707000 ekin = 16.0344125792805 | erot = 11.7975795061599 | epot = -123.690865123956 | etot = -95.8588730385155 +708000 ekin = 15.1770953189152 | erot = 13.3872681988452 | epot = -122.798269998057 | etot = -94.2339064802965 +709000 ekin = 14.8566591653084 | erot = 14.7625175527179 | epot = -122.05398638328 | etot = -92.4348096652534 +710000 ekin = 14.2446306961825 | erot = 13.499675207948 | epot = -121.547927750292 | etot = -93.8036218461613 +711000 ekin = 13.8799285650757 | erot = 13.7967609326213 | epot = -121.127667714037 | etot = -93.4509782163402 +712000 ekin = 13.6766438887429 | erot = 14.2325414606922 | epot = -120.791432236364 | etot = -92.8822468869287 +713000 ekin = 12.6318627072834 | erot = 15.1001018154683 | epot = -120.505163197108 | etot = -92.7731986743563 +714000 ekin = 12.2169341685705 | erot = 15.7110047543937 | epot = -120.164867442063 | etot = -92.2369285190987 +715000 ekin = 12.0354978004268 | erot = 14.9480388272421 | epot = -119.896822435967 | etot = -92.9132858082978 +716000 ekin = 12.1247018323357 | erot = 15.009272360407 | epot = -119.754186634337 | etot = -92.6202124415946 +717000 ekin = 12.4339332759081 | erot = 14.689545190185 | epot = -119.773695307702 | etot = -92.6502168416085 +718000 ekin = 12.5421685656907 | erot = 15.4913269347027 | epot = -119.995216958968 | etot = -91.9617214585742 +719000 ekin = 12.8745846399692 | erot = 15.8452687118538 | epot = -120.323092184334 | etot = -91.603238832511 +720000 ekin = 13.1266740751758 | erot = 16.314705230934 | epot = -120.747951420241 | etot = -91.3065721141314 +721000 ekin = 13.684105405114 | erot = 17.0704798955969 | epot = -121.389101633572 | etot = -90.6345163328612 +722000 ekin = 14.1310987124484 | erot = 17.0813242672828 | epot = -122.028449574819 | etot = -90.816026595088 +723000 ekin = 14.1807761691476 | erot = 17.6983672283012 | epot = -122.518415688138 | etot = -90.6392722906893 +724000 ekin = 13.9119763497037 | erot = 16.3061756159374 | epot = -122.913742356855 | etot = -92.6955903912141 +725000 ekin = 15.1341788655366 | erot = 16.6282425691433 | epot = -123.267617609515 | etot = -91.5051961748353 +726000 ekin = 15.7434651230328 | erot = 15.6799305516657 | epot = -123.519615991063 | etot = -92.0962203163648 +727000 ekin = 16.5696277513306 | erot = 15.7761828983799 | epot = -123.813517978553 | etot = -91.4677073288423 +728000 ekin = 17.138358866264 | erot = 15.5397944494481 | epot = -124.189446555112 | etot = -91.5112932394 +729000 ekin = 17.8475719432623 | erot = 16.1340960775738 | epot = -124.63939303385 | etot = -90.6577250130135 +730000 ekin = 17.9540212549384 | erot = 16.601310674205 | epot = -125.140051021056 | etot = -90.5847190919131 +731000 ekin = 17.8190386197637 | erot = 17.4167233026914 | epot = -125.555205239652 | etot = -90.319443317197 +732000 ekin = 17.2392386833352 | erot = 15.3434972818983 | epot = -125.913671040018 | etot = -93.3309350747848 +733000 ekin = 17.3863226785689 | erot = 17.3727666834628 | epot = -126.113198330789 | etot = -91.3541089687574 +734000 ekin = 16.9660772739466 | erot = 19.7067074835036 | epot = -126.119820702024 | etot = -89.4470359445737 +735000 ekin = 17.2099696362347 | erot = 19.0860025980318 | epot = -125.998538986046 | etot = -89.7025667517794 +736000 ekin = 16.9363715030583 | erot = 20.5976147990406 | epot = -125.618325716769 | etot = -88.0843394146702 +737000 ekin = 16.2608237238847 | erot = 19.8522799516617 | epot = -125.100604184481 | etot = -88.9875005089344 +738000 ekin = 15.395982158947 | erot = 19.9411959356938 | epot = -124.604460889069 | etot = -89.2672827944282 +739000 ekin = 14.705870676325 | erot = 20.6458397755629 | epot = -124.153094104811 | etot = -88.8013836529227 +740000 ekin = 14.2784412741685 | erot = 20.2601951811175 | epot = -123.677002537444 | etot = -89.1383660821579 +741000 ekin = 13.4955390829594 | erot = 19.3311277036108 | epot = -123.387705919687 | etot = -90.5610391331166 +742000 ekin = 12.8179361413291 | erot = 19.5336860011407 | epot = -123.151449993436 | etot = -90.7998278509665 +743000 ekin = 13.0337014652775 | erot = 17.9841020922867 | epot = -123.012673897736 | etot = -91.9948703401715 +744000 ekin = 12.9813980961597 | erot = 17.726056879389 | epot = -122.916848685485 | etot = -92.2093937099368 +745000 ekin = 13.5311464037343 | erot = 18.1177531188692 | epot = -122.901549018525 | etot = -91.2526494959215 +746000 ekin = 13.5919703939618 | erot = 19.0832740150976 | epot = -123.101419465854 | etot = -90.4261750567945 +747000 ekin = 14.1077674474257 | erot = 17.8226275034512 | epot = -123.58081022616 | etot = -91.650415275283 +748000 ekin = 14.6621453024792 | erot = 17.8312525621379 | epot = -124.112503040582 | etot = -91.6191051759652 +749000 ekin = 15.4518977431962 | erot = 15.7096412244856 | epot = -124.687395203896 | etot = -93.5258562362144 +750000 ekin = 16.1563893654211 | erot = 13.965149665533 | epot = -125.277204558046 | etot = -95.1556655270914 +751000 ekin = 16.2747342933903 | erot = 12.6977317580505 | epot = -125.831806887125 | etot = -96.8593408356843 +752000 ekin = 17.7056563013116 | erot = 13.3824566508439 | epot = -126.411836163195 | etot = -95.3237232110397 +753000 ekin = 17.9854792842255 | erot = 14.8922469505158 | epot = -126.873651180785 | etot = -93.9959249460439 +754000 ekin = 18.5318903204323 | erot = 15.9226115000986 | epot = -127.346494571583 | etot = -92.8919927510522 +755000 ekin = 18.5931261934923 | erot = 13.6718413880936 | epot = -127.742440326195 | etot = -95.4774727446087 +756000 ekin = 18.8286764442108 | erot = 13.0137069564827 | epot = -128.191128040948 | etot = -96.3487446402544 +757000 ekin = 19.4913070071007 | erot = 14.5250853074874 | epot = -128.69789103348 | etot = -94.6814987188918 +758000 ekin = 19.6942603476018 | erot = 14.5104088574756 | epot = -128.979041245958 | etot = -94.7743720408807 +759000 ekin = 18.9325456706996 | erot = 15.1874719906816 | epot = -129.125230915994 | etot = -95.0052132546124 +760000 ekin = 18.9065789818531 | erot = 14.2503021689044 | epot = -129.446059212486 | etot = -96.2891780617282 +761000 ekin = 18.357314022554 | erot = 14.1498937701025 | epot = -129.843841819257 | etot = -97.3366340266 +762000 ekin = 17.9187526439542 | erot = 15.5059590298861 | epot = -130.296359700542 | etot = -96.871648026702 +763000 ekin = 18.7690798800428 | erot = 16.014839272894 | epot = -130.770463803987 | etot = -95.9865446510507 +764000 ekin = 18.8778219119189 | erot = 16.8467266459808 | epot = -131.242851353872 | etot = -95.5183027959724 +765000 ekin = 19.2932441905361 | erot = 18.6166335931794 | epot = -131.514072102331 | etot = -93.6041943186153 +766000 ekin = 19.3126668142697 | erot = 19.7805756720901 | epot = -131.43720495817 | etot = -92.3439624718106 +767000 ekin = 18.8380931693496 | erot = 21.0359980279622 | epot = -131.01637172035 | etot = -91.1422805230381 +768000 ekin = 19.1261539279865 | erot = 20.0058132628391 | epot = -130.383371663231 | etot = -91.2514044724058 +769000 ekin = 18.6658010875798 | erot = 19.8194697215686 | epot = -129.737136131356 | etot = -91.2518653222079 +770000 ekin = 18.6690643877456 | erot = 18.6699378990226 | epot = -129.178488323658 | etot = -91.8394860368895 +771000 ekin = 18.410622704207 | erot = 19.2525778618946 | epot = -128.676630708693 | etot = -91.0134301425919 +772000 ekin = 17.9707250637436 | erot = 17.4114938226956 | epot = -128.261442222035 | etot = -92.8792233355954 +773000 ekin = 17.668312511817 | erot = 17.2569733842433 | epot = -127.87672080999 | etot = -92.9514349139299 +774000 ekin = 17.5550764279839 | erot = 17.4864657435421 | epot = -127.411445006413 | etot = -92.3699028348866 +775000 ekin = 16.8879188430506 | erot = 17.4941622737562 | epot = -127.021017099921 | etot = -92.6389359831145 +776000 ekin = 16.149138831663 | erot = 17.7923322373362 | epot = -126.516975486605 | etot = -92.5755044176057 +777000 ekin = 15.1959987806213 | erot = 16.1719415713515 | epot = -125.8152015468 | etot = -94.4472611948275 +778000 ekin = 14.786810923737 | erot = 12.6586337347389 | epot = -125.146947022063 | etot = -97.7015023635874 +779000 ekin = 14.2187642913764 | erot = 13.6699008100759 | epot = -124.725151042076 | etot = -96.8364859406241 +780000 ekin = 14.1033477025239 | erot = 13.5818589500756 | epot = -124.366246202707 | etot = -96.6810395501076 +781000 ekin = 14.0036276712943 | erot = 13.429175819281 | epot = -124.2212179265 | etot = -96.7884144359251 +782000 ekin = 13.6399725569131 | erot = 12.8638840023592 | epot = -124.177097664268 | etot = -97.6732411049952 +783000 ekin = 13.0983004720875 | erot = 13.566823921084 | epot = -124.330009413018 | etot = -97.6648850198466 +784000 ekin = 12.4232195977069 | erot = 11.7074204511651 | epot = -124.477486844109 | etot = -100.346846795237 +785000 ekin = 12.6954370989424 | erot = 13.3412967612961 | epot = -124.489174891303 | etot = -98.4524410310646 +786000 ekin = 12.2307499602112 | erot = 13.8135463793774 | epot = -124.607122728393 | etot = -98.5628263888048 +787000 ekin = 12.9182869507333 | erot = 13.7218969143707 | epot = -124.82074195056 | etot = -98.1805580854555 +788000 ekin = 13.4238850106927 | erot = 14.1597856773729 | epot = -124.981729531598 | etot = -97.3980588435328 +789000 ekin = 13.2661219147002 | erot = 14.5207070846773 | epot = -125.006998351316 | etot = -97.2201693519387 +790000 ekin = 12.8103412181899 | erot = 17.5755134448426 | epot = -124.942134130136 | etot = -94.5562794671033 +791000 ekin = 12.4503556199692 | erot = 15.5554751941819 | epot = -124.907713394743 | etot = -96.9018825805917 +792000 ekin = 12.6341647652668 | erot = 15.3773249490151 | epot = -125.076595546113 | etot = -97.0651058318309 +793000 ekin = 11.9211100918306 | erot = 16.594091911106 | epot = -125.36944866716 | etot = -96.8542466642231 +794000 ekin = 11.8716704242785 | erot = 14.9353222436754 | epot = -125.573829477738 | etot = -98.7668368097843 +795000 ekin = 12.1403447469577 | erot = 16.5574574396309 | epot = -125.644718200753 | etot = -96.9469160141647 +796000 ekin = 12.0508168262995 | erot = 17.0511498916366 | epot = -125.700608016834 | etot = -96.5986412988983 +797000 ekin = 12.1520050891335 | erot = 16.128920079796 | epot = -125.674769253062 | etot = -97.3938440841321 +798000 ekin = 12.3308917777312 | erot = 15.4742322486099 | epot = -125.711203292271 | etot = -97.9060792659298 +799000 ekin = 12.5178294841378 | erot = 16.3497571956463 | epot = -125.794626964222 | etot = -96.9270402844375 +800000 ekin = 12.6713482903998 | erot = 13.202533976495 | epot = -125.904877500219 | etot = -100.030995233325 +801000 ekin = 12.6154758346025 | erot = 11.5014919425152 | epot = -126.041796456651 | etot = -101.924828679534 +802000 ekin = 12.6238778653705 | erot = 10.2109491974381 | epot = -126.141542234256 | etot = -103.306715171448 +803000 ekin = 12.3228292352108 | erot = 10.6792462756005 | epot = -126.208089431358 | etot = -103.206013920547 +804000 ekin = 12.5796728130751 | erot = 11.4079850056355 | epot = -126.326223101459 | etot = -102.338565282748 +805000 ekin = 12.8287970064896 | erot = 10.5858632741758 | epot = -126.474664523595 | etot = -103.06000424293 +806000 ekin = 13.5426071599717 | erot = 10.3031635227289 | epot = -126.568461827122 | etot = -102.722691144422 +807000 ekin = 13.6641628242498 | erot = 11.894558785332 | epot = -126.710354739398 | etot = -101.151633129816 +808000 ekin = 13.7737479148123 | erot = 12.8123896822599 | epot = -126.952137635789 | etot = -100.366000038717 +809000 ekin = 13.8236121531522 | erot = 13.940446337396 | epot = -127.144137739466 | etot = -99.3800792489183 +810000 ekin = 13.8892027423549 | erot = 13.3573940141124 | epot = -127.193427372693 | etot = -99.9468306162262 +811000 ekin = 13.9170128477122 | erot = 13.7476753490713 | epot = -127.161895550113 | etot = -99.4972073533294 +812000 ekin = 13.1409444391207 | erot = 14.0746090292756 | epot = -127.107311796194 | etot = -99.8917583277978 +813000 ekin = 12.861860574227 | erot = 15.0729933760634 | epot = -127.043075399173 | etot = -99.1082214488824 +814000 ekin = 12.6027576815133 | erot = 15.0392034414281 | epot = -126.907309882891 | etot = -99.26534875995 +815000 ekin = 11.932259654768 | erot = 14.3636897347259 | epot = -126.761432515165 | etot = -100.465483125671 +816000 ekin = 11.35075067959 | erot = 15.5560736114922 | epot = -126.427811274938 | etot = -99.5209869838557 +817000 ekin = 11.2250532397345 | erot = 16.5114599555 | epot = -125.931392843433 | etot = -98.1948796481981 +818000 ekin = 11.0166156367548 | erot = 14.9446469024182 | epot = -125.272330201453 | etot = -99.3110676622805 +819000 ekin = 10.4891738590362 | erot = 16.8855170161758 | epot = -124.371608618457 | etot = -96.9969177432447 +820000 ekin = 10.0266779480879 | erot = 15.7489287908868 | epot = -123.364387874826 | etot = -97.5887811358512 +821000 ekin = 9.90657065780812 | erot = 13.782557974274 | epot = -122.301487334186 | etot = -98.6123587021042 +822000 ekin = 9.87134803404449 | erot = 11.9174872098548 | epot = -121.320354205487 | etot = -99.5315189615877 +823000 ekin = 9.68561032590535 | erot = 9.88574499255545 | epot = -120.422926439408 | etot = -100.851571120948 +824000 ekin = 9.73229013784877 | erot = 10.4633128468899 | epot = -119.699012418505 | etot = -99.5034094337664 +825000 ekin = 9.77876624873007 | erot = 9.68820614527644 | epot = -119.182494546292 | etot = -99.7155221522856 +826000 ekin = 10.1812729286607 | erot = 10.0849550346518 | epot = -118.955325380313 | etot = -98.6890974170011 +827000 ekin = 10.3909867160541 | erot = 11.6016996678967 | epot = -118.985615028296 | etot = -96.9929286443447 +828000 ekin = 10.1585262669409 | erot = 11.3769970039739 | epot = -119.165438228199 | etot = -97.6299149572841 +829000 ekin = 10.5758781643912 | erot = 11.1331031160895 | epot = -119.552009195897 | etot = -97.8430279154163 +830000 ekin = 11.6245431427055 | erot = 11.2796233624081 | epot = -120.103068304228 | etot = -97.1989017991147 +831000 ekin = 12.1645312798119 | erot = 13.0609005527371 | epot = -120.676246029456 | etot = -95.4508141969068 +832000 ekin = 12.0364232066511 | erot = 11.8977492689015 | epot = -121.145022809283 | etot = -97.2108503337307 +833000 ekin = 12.0625993978253 | erot = 12.4878031430518 | epot = -121.624112083074 | etot = -97.0737095421967 +834000 ekin = 11.738654867677 | erot = 12.0283352663614 | epot = -122.076869833623 | etot = -98.309879699585 +835000 ekin = 12.1533002116761 | erot = 10.7471234721626 | epot = -122.470028838848 | etot = -99.5696051550088 +836000 ekin = 12.5678679536299 | erot = 12.5608164431231 | epot = -122.752318094076 | etot = -97.6236336973225 +837000 ekin = 12.677979505358 | erot = 11.9274345095503 | epot = -122.960119628142 | etot = -98.3547056132339 +838000 ekin = 12.5547346979377 | erot = 11.81726541959 | epot = -122.834139956595 | etot = -98.462139839067 +839000 ekin = 12.9964099328755 | erot = 11.5179860497468 | epot = -122.876448848946 | etot = -98.362052866324 +840000 ekin = 13.7833088925338 | erot = 12.8913873957153 | epot = -123.217054126157 | etot = -96.5423578379081 +841000 ekin = 14.4884957751375 | erot = 14.4360444698798 | epot = -123.550011332138 | etot = -94.6254710871206 +842000 ekin = 15.4273410820542 | erot = 15.6028234764419 | epot = -124.140325672202 | etot = -93.1101611137059 +843000 ekin = 15.8829421770905 | erot = 14.8221341991371 | epot = -124.697151795124 | etot = -93.9920754188959 +844000 ekin = 15.6851680737013 | erot = 14.8897161686113 | epot = -125.333544173285 | etot = -94.7586599309723 +845000 ekin = 16.2227462471367 | erot = 14.5146274475107 | epot = -126.136061332131 | etot = -95.3986876374833 +846000 ekin = 16.2721050163556 | erot = 15.9598001647269 | epot = -127.042147653036 | etot = -94.8102424719537 +847000 ekin = 16.4156424253392 | erot = 16.6073118228683 | epot = -127.9555275463 | etot = -94.9325732980929 +848000 ekin = 17.0271849056848 | erot = 16.3052790687785 | epot = -128.925218355557 | etot = -95.5927543810935 +849000 ekin = 17.3479512231277 | erot = 17.7687067215052 | epot = -129.684137598081 | etot = -94.5674796534479 +850000 ekin = 17.0482888853807 | erot = 17.8155859438296 | epot = -130.224252247721 | etot = -95.3603774185109 +851000 ekin = 16.3414840194608 | erot = 18.368119909927 | epot = -130.448061327052 | etot = -95.7384573976638 +852000 ekin = 16.5087616209338 | erot = 17.8733626297512 | epot = -130.233002313213 | etot = -95.8508780625277 +853000 ekin = 16.0022675586976 | erot = 17.3313707856007 | epot = -129.605040671187 | etot = -96.2714023268884 +854000 ekin = 15.8481523640709 | erot = 17.3731469998314 | epot = -128.600740012967 | etot = -95.3794406490646 +855000 ekin = 15.387436296962 | erot = 15.9466424529339 | epot = -127.551417944733 | etot = -96.2173391948372 +856000 ekin = 15.3216011830485 | erot = 14.8576497992235 | epot = -126.542970444436 | etot = -96.3637194621644 +857000 ekin = 15.6611430156851 | erot = 14.2086867473805 | epot = -125.725807505588 | etot = -95.8559777425227 +858000 ekin = 16.3932774116906 | erot = 11.4783454458777 | epot = -125.124867641716 | etot = -97.2532447841477 +859000 ekin = 17.0067307957749 | erot = 9.41761591928337 | epot = -124.765767596223 | etot = -98.3414208811647 +860000 ekin = 17.6921921365598 | erot = 9.88679833635887 | epot = -124.629136018772 | etot = -97.050145545853 +861000 ekin = 18.1187426592769 | erot = 8.73673205883354 | epot = -124.79647020726 | etot = -97.9409954891494 +862000 ekin = 18.8404901657434 | erot = 8.93480913907133 | epot = -125.176719114941 | etot = -97.4014198101266 +863000 ekin = 19.3084808486405 | erot = 8.23780529858733 | epot = -125.665135114142 | etot = -98.1188489669144 +864000 ekin = 20.2764093504144 | erot = 7.93678261423435 | epot = -126.215520017963 | etot = -98.0023280533142 +865000 ekin = 20.4196574350482 | erot = 8.09429532393971 | epot = -126.83410889964 | etot = -98.3201561406524 +866000 ekin = 21.4829378213328 | erot = 7.80836492430302 | epot = -127.512429536164 | etot = -98.2211267905285 +867000 ekin = 21.4887610044054 | erot = 8.80868260679231 | epot = -128.170234943922 | etot = -97.8727913327241 +868000 ekin = 21.7142871399884 | erot = 9.47461659896558 | epot = -128.801589043361 | etot = -97.6126853044068 +869000 ekin = 22.1133192463801 | erot = 10.4861647920119 | epot = -129.339773073194 | etot = -96.7402890348025 +870000 ekin = 21.3481380448441 | erot = 10.9849989949219 | epot = -129.621309896878 | etot = -97.2881728571119 +871000 ekin = 21.9561325516446 | erot = 11.9062217793487 | epot = -129.651390924563 | etot = -95.7890365935695 +872000 ekin = 21.3076494139952 | erot = 13.2463283410523 | epot = -129.542988798125 | etot = -94.9890110430773 +873000 ekin = 21.4299739935353 | erot = 13.6544223896015 | epot = -129.320239107091 | etot = -94.2358427239545 +874000 ekin = 21.0794413188304 | erot = 14.573887219774 | epot = -128.942695133615 | etot = -93.2893665950108 +875000 ekin = 21.0103891922048 | erot = 12.0404980528645 | epot = -128.579828525644 | etot = -95.5289412805743 +876000 ekin = 21.7076508313671 | erot = 11.3031178905217 | epot = -128.188785450586 | etot = -95.178016728697 +877000 ekin = 22.2505358324156 | erot = 10.8996344937665 | epot = -127.77554615513 | etot = -94.6253758289478 +878000 ekin = 22.572764818179 | erot = 11.6318058014138 | epot = -127.562038418745 | etot = -93.3574677991519 +879000 ekin = 22.1079311271033 | erot = 10.4864160952736 | epot = -127.460772833857 | etot = -94.86642561148 +880000 ekin = 21.2718493500246 | erot = 9.70252202565287 | epot = -127.364823607957 | etot = -96.3904522322797 +881000 ekin = 21.0257078575782 | erot = 10.5239361374153 | epot = -127.318073987713 | etot = -95.7684299927199 +882000 ekin = 20.2392286223341 | erot = 10.2655585469409 | epot = -127.115951248162 | etot = -96.6111640788866 +883000 ekin = 19.5926634763368 | erot = 11.4253835216275 | epot = -126.759123154987 | etot = -95.7410761570228 +884000 ekin = 18.6625603965092 | erot = 13.4817805374235 | epot = -126.32853647352 | etot = -94.1841955395878 +885000 ekin = 18.3180772659693 | erot = 12.8339022236605 | epot = -125.76497943843 | etot = -94.6129999488002 +886000 ekin = 18.0055736451768 | erot = 12.7961277363815 | epot = -124.967201184612 | etot = -94.1654998030538 +887000 ekin = 17.2515521488208 | erot = 11.921264571434 | epot = -124.125696183328 | etot = -94.9528794630729 +888000 ekin = 16.669360516195 | erot = 10.2996806839265 | epot = -123.53691035064 | etot = -96.567869150518 +889000 ekin = 15.4931021055659 | erot = 9.82818731105444 | epot = -123.080632734892 | etot = -97.7593433182714 +890000 ekin = 14.9536491761315 | erot = 9.74388242695765 | epot = -122.961194614762 | etot = -98.2636630116728 +891000 ekin = 14.5563310250354 | erot = 9.84917133588156 | epot = -123.201631837732 | etot = -98.7961294768147 +892000 ekin = 13.9709003525822 | erot = 12.5475105338346 | epot = -123.552779811404 | etot = -97.0343689249869 +893000 ekin = 14.1046207703492 | erot = 12.373439335803 | epot = -124.022071734763 | etot = -97.5440116286107 +894000 ekin = 13.981746696699 | erot = 15.8133541008515 | epot = -124.398343032409 | etot = -94.603242234858 +895000 ekin = 14.1143634852376 | erot = 15.1396548037889 | epot = -124.822802398661 | etot = -95.5687841096345 +896000 ekin = 14.0610738017734 | erot = 17.0439053339517 | epot = -125.282135957 | etot = -94.1771568212749 +897000 ekin = 14.554483196482 | erot = 17.6238194381056 | epot = -125.827981585264 | etot = -93.6496789506765 +898000 ekin = 13.8598489512228 | erot = 18.4610583729181 | epot = -126.168315488213 | etot = -93.8474081640722 +899000 ekin = 14.3611073493965 | erot = 19.1793416697318 | epot = -126.303608654933 | etot = -92.7631596358049 +900000 ekin = 14.3464542297122 | erot = 16.2685406955579 | epot = -126.225999898658 | etot = -95.6110049733875 +901000 ekin = 13.7776566976285 | erot = 16.5370114462425 | epot = -125.99255384699 | etot = -95.6778857031195 +902000 ekin = 13.5149469908651 | erot = 15.4305114008538 | epot = -125.750366521606 | etot = -96.8049081298871 +903000 ekin = 13.5498164824643 | erot = 17.5583700285456 | epot = -125.602965520456 | etot = -94.4947790094465 +904000 ekin = 14.1246403611212 | erot = 16.0173961512998 | epot = -125.453101757115 | etot = -95.3110652446938 +905000 ekin = 14.7155252784859 | erot = 17.1334668002383 | epot = -125.318768904924 | etot = -93.4697768261996 +906000 ekin = 13.6449023583548 | erot = 17.2893304116319 | epot = -125.134598551714 | etot = -94.2003657817277 +907000 ekin = 13.258248010078 | erot = 16.5831560416574 | epot = -124.910757681878 | etot = -95.0693536301426 +908000 ekin = 13.0302975650094 | erot = 18.748025713544 | epot = -124.697496883562 | etot = -92.9191736050091 +909000 ekin = 13.1334637854215 | erot = 19.844384931098 | epot = -124.348428326159 | etot = -91.3705796096396 +910000 ekin = 13.5289931510912 | erot = 18.5450660023685 | epot = -123.892710718617 | etot = -91.8186515651572 +911000 ekin = 14.2919545718934 | erot = 17.1538732996284 | epot = -123.389698231818 | etot = -91.9438703602961 +912000 ekin = 13.7316439249099 | erot = 16.1052160616744 | epot = -122.918030498883 | etot = -93.0811705122983 +913000 ekin = 13.9397771675513 | erot = 16.2424107966852 | epot = -122.557278020844 | etot = -92.3750900566078 +914000 ekin = 13.7487442078575 | erot = 13.1532318785282 | epot = -122.329080940675 | etot = -95.4271048542896 +915000 ekin = 13.7308329605517 | erot = 13.5814252587633 | epot = -122.054538980737 | etot = -94.7422807614216 +916000 ekin = 14.5378379517964 | erot = 13.8074853537405 | epot = -121.874760027857 | etot = -93.5294367223197 +917000 ekin = 13.8431749616253 | erot = 13.2096929957287 | epot = -121.812134503636 | etot = -94.7592665462817 +918000 ekin = 13.7991607789687 | erot = 13.9584156708955 | epot = -121.777032791736 | etot = -94.019456341872 +919000 ekin = 13.9743107003906 | erot = 11.376480734218 | epot = -121.787941690802 | etot = -96.4371502561935 +920000 ekin = 14.1537578645617 | erot = 11.8912414462999 | epot = -121.736720902431 | etot = -95.6917215915691 +921000 ekin = 14.5103068743731 | erot = 11.7030743823452 | epot = -121.859562953019 | etot = -95.6461816963007 +922000 ekin = 15.5087906706467 | erot = 11.7650182755899 | epot = -122.052783976836 | etot = -94.7789750305991 +923000 ekin = 15.824540725833 | erot = 11.7429828112815 | epot = -122.321689800206 | etot = -94.7541662630917 +924000 ekin = 16.2118457578851 | erot = 11.4735610997044 | epot = -122.573723642788 | etot = -94.8883167851983 +925000 ekin = 15.7157898733479 | erot = 13.0287931438615 | epot = -122.870813777107 | etot = -94.1262307598975 +926000 ekin = 15.8232662824047 | erot = 12.4206741941128 | epot = -123.323478856275 | etot = -95.0795383797571 +927000 ekin = 16.0403094126387 | erot = 12.0428568481805 | epot = -123.785857340744 | etot = -95.7026910799247 +928000 ekin = 16.7772842109268 | erot = 12.7546635307638 | epot = -124.204094957598 | etot = -94.6721472159076 +929000 ekin = 17.5790100261127 | erot = 16.160558685576 | epot = -124.581498626405 | etot = -90.841929914716 +930000 ekin = 17.5365546397933 | erot = 17.0813652056986 | epot = -124.910877261319 | etot = -90.2929574158269 +931000 ekin = 17.7834886521176 | erot = 17.9815360577043 | epot = -125.205802574187 | etot = -89.440777864365 +932000 ekin = 18.2619260856899 | erot = 16.5368653969913 | epot = -125.376038848337 | etot = -90.5772473656554 +933000 ekin = 18.3152840467822 | erot = 18.5416609167158 | epot = -125.463928469439 | etot = -88.6069835059413 +934000 ekin = 19.2078803403977 | erot = 18.5161844650513 | epot = -125.375129068137 | etot = -87.6510642626877 +935000 ekin = 19.7485108682908 | erot = 19.6156730686703 | epot = -125.07023795911 | etot = -85.7060540221492 +936000 ekin = 20.2957967539069 | erot = 18.9931658332333 | epot = -124.798109430752 | etot = -85.5091468436115 +937000 ekin = 20.7700066695891 | erot = 18.0459227699491 | epot = -124.634102785077 | etot = -85.818173345539 +938000 ekin = 21.2166591879643 | erot = 17.7286136027558 | epot = -124.572231718776 | etot = -85.6269589280562 +939000 ekin = 21.7577967376043 | erot = 18.1536110439922 | epot = -124.632022917129 | etot = -84.7206151355328 +940000 ekin = 21.7563993533876 | erot = 19.1622147401127 | epot = -124.621188398547 | etot = -83.7025743050472 +941000 ekin = 21.6708288051912 | erot = 18.2286801716876 | epot = -124.515208751161 | etot = -84.6156997742824 +942000 ekin = 21.1815139820123 | erot = 16.1097626291255 | epot = -124.287348781255 | etot = -86.9960721701172 +943000 ekin = 20.9151315922865 | erot = 18.7083258209792 | epot = -123.78364783818 | etot = -84.1601904249144 +944000 ekin = 20.6364407090718 | erot = 17.7607975845773 | epot = -122.956797838135 | etot = -84.5595595444854 +945000 ekin = 19.8394382021514 | erot = 15.0995691431346 | epot = -121.94391695222 | etot = -87.0049096069344 +946000 ekin = 18.9174495656799 | erot = 15.948991403541 | epot = -120.81797770207 | etot = -85.9515367328493 +947000 ekin = 17.6519722549426 | erot = 14.4049592033415 | epot = -119.602144541684 | etot = -87.5452130833999 +948000 ekin = 17.150326150994 | erot = 16.4018416217422 | epot = -118.261354993643 | etot = -84.7091872209069 +949000 ekin = 16.4090819032454 | erot = 17.1968654437185 | epot = -116.861399674524 | etot = -83.2554523275598 +950000 ekin = 14.742587969487 | erot = 15.9352061528884 | epot = -115.448063912315 | etot = -84.7702697899391 +951000 ekin = 14.1970965023353 | erot = 12.2798421644794 | epot = -114.107086041751 | etot = -87.6301473749363 +952000 ekin = 14.0927060198374 | erot = 10.3216694625251 | epot = -113.119450769367 | etot = -88.7050752870047 +953000 ekin = 13.5046310501095 | erot = 12.450157023742 | epot = -112.425552892524 | etot = -86.4707648186723 +954000 ekin = 13.468948560794 | erot = 12.6343432244467 | epot = -111.837509178703 | etot = -85.7342173934626 +955000 ekin = 13.6777733496109 | erot = 11.8417648028018 | epot = -111.558902764832 | etot = -86.039364612419 +956000 ekin = 13.574711867833 | erot = 12.6049973337106 | epot = -111.545211737773 | etot = -85.3655025362291 +957000 ekin = 13.6330464633142 | erot = 14.3761738336318 | epot = -112.128030169176 | etot = -84.11880987223 +958000 ekin = 14.0084363389877 | erot = 16.5447727486963 | epot = -113.007910033041 | etot = -82.454700945357 +959000 ekin = 14.2087351825818 | erot = 15.7773301271983 | epot = -114.064087160015 | etot = -84.0780218502353 +960000 ekin = 13.9105457429093 | erot = 17.3230189425809 | epot = -115.173509709766 | etot = -83.9399450242753 +961000 ekin = 13.7232782313952 | erot = 17.1366163828836 | epot = -116.301874390945 | etot = -85.4419797766661 +962000 ekin = 14.1300908335642 | erot = 19.1834424878264 | epot = -117.354152528141 | etot = -84.0406192067499 +963000 ekin = 13.9798760128625 | erot = 18.4550075209063 | epot = -118.206972151129 | etot = -85.7720886173601 +964000 ekin = 13.9181246391495 | erot = 17.8334045791798 | epot = -118.760687299267 | etot = -87.0091580809377 +965000 ekin = 14.4725466154951 | erot = 15.9348125576432 | epot = -119.115139083965 | etot = -88.7077799108268 +966000 ekin = 13.7793869014681 | erot = 16.1858043661218 | epot = -119.263924963707 | etot = -89.2987336961167 +967000 ekin = 13.924823594908 | erot = 15.9375000198072 | epot = -119.240534699135 | etot = -89.3782110844195 +968000 ekin = 13.9419705201903 | erot = 16.1454454067516 | epot = -119.083807794167 | etot = -88.9963918672251 +969000 ekin = 14.3690849278853 | erot = 13.205655023488 | epot = -118.930833582305 | etot = -91.356093630932 +970000 ekin = 14.9185995812819 | erot = 13.2062810807965 | epot = -118.928888853978 | etot = -90.8040081918998 +971000 ekin = 14.184367299462 | erot = 12.0305076598074 | epot = -118.991474962564 | etot = -92.7766000032944 +972000 ekin = 14.188208017276 | erot = 12.0476238940137 | epot = -119.23878461909 | etot = -93.0029527078003 +973000 ekin = 14.5141228505811 | erot = 11.1791903215728 | epot = -119.482959937313 | etot = -93.7896467651595 +974000 ekin = 14.6227825752321 | erot = 10.5615370552088 | epot = -119.797738977139 | etot = -94.6134193466976 +975000 ekin = 14.1818069716479 | erot = 10.6157258452495 | epot = -120.137564506978 | etot = -95.3400316900808 +976000 ekin = 14.266272919117 | erot = 12.5445761157866 | epot = -120.532894837912 | etot = -93.7220458030081 +977000 ekin = 14.1873145651582 | erot = 12.1072472960052 | epot = -120.990453356646 | etot = -94.6958914954822 +978000 ekin = 14.0872157230769 | erot = 13.3166550454898 | epot = -121.488261215249 | etot = -94.0843904466821 +979000 ekin = 14.8429992045431 | erot = 13.7865336818933 | epot = -122.339012921602 | etot = -93.7094800351656 +980000 ekin = 15.2825257184271 | erot = 16.9450933327408 | epot = -123.110230269883 | etot = -90.8826112187148 +981000 ekin = 15.6734301840752 | erot = 16.4399015675571 | epot = -123.956056131479 | etot = -91.8427243798469 +982000 ekin = 15.5561774848902 | erot = 16.6936322487795 | epot = -124.765342820977 | etot = -92.5155330873075 +983000 ekin = 15.5987477396929 | erot = 17.1400159359463 | epot = -125.427460387889 | etot = -92.6886967122494 +984000 ekin = 15.8487635761921 | erot = 17.664888995833 | epot = -125.938030694567 | etot = -92.4243781225422 +985000 ekin = 15.4193899857815 | erot = 19.1714631850008 | epot = -126.275311226509 | etot = -91.6844580557266 +986000 ekin = 15.2507329969684 | erot = 19.661925701056 | epot = -126.459631597701 | etot = -91.5469728996769 +987000 ekin = 15.5016876432465 | erot = 17.6752121438465 | epot = -126.592354148809 | etot = -93.4154543617161 +988000 ekin = 15.1098611004096 | erot = 20.9945187038817 | epot = -126.845591893857 | etot = -90.7412120895656 +989000 ekin = 14.8059038805742 | erot = 24.7484294327106 | epot = -127.090979520225 | etot = -87.5366462069407 +990000 ekin = 15.0487910362319 | erot = 23.0457590429322 | epot = -127.311632746623 | etot = -89.2170826674585 +991000 ekin = 15.3736252894067 | erot = 20.8199208091616 | epot = -127.515655978073 | etot = -91.3221098795049 +992000 ekin = 15.5207083652132 | erot = 19.0611376445553 | epot = -127.784686918491 | etot = -93.2028409087226 +993000 ekin = 15.6031034657673 | erot = 17.8662930030541 | epot = -128.200332799037 | etot = -94.7309363302157 +994000 ekin = 15.6498253251245 | erot = 17.1558885499971 | epot = -128.560961013637 | etot = -95.7552471385152 +995000 ekin = 16.3849621321118 | erot = 16.7571566439574 | epot = -128.927696519966 | etot = -95.7855777438969 +996000 ekin = 15.8638702907294 | erot = 17.4129512678654 | epot = -129.370199240218 | etot = -96.0933776816235 +997000 ekin = 16.7002057380581 | erot = 15.6537424037949 | epot = -129.686247689077 | etot = -97.332299547224 +998000 ekin = 16.6111423570136 | erot = 13.0091456196802 | epot = -129.752845827544 | etot = -100.13255785085 +999000 ekin = 16.492584210326 | erot = 13.0108008173606 | epot = -129.709400513234 | etot = -100.206015485547 +1000000 ekin = 17.097105825142 | erot = 12.6179942372262 | epot = -129.692482442335 | etot = -99.977382379967 + 1000000 382.38165 -132.06191 2.3694293 -112.59538 0.043662828 39304000 +Loop time of 18.875 on 4 procs for 1000000 steps with 16 atoms + +Performance: 78.092 ns/day, 0.307 hours/ns, 52980.236 timesteps/s, 847.684 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.6389 | 9.0272 | 11.733 | 63.0 | 47.83 +Bond | 0.25991 | 0.31216 | 0.34826 | 6.1 | 1.65 +Neigh | 0.005375 | 0.0054547 | 0.005558 | 0.1 | 0.03 +Comm | 3.8623 | 6.7331 | 8.8907 | 72.9 | 35.67 +Output | 0.066898 | 0.071666 | 0.082232 | 2.3 | 0.38 +Modify | 1.173 | 1.3132 | 1.4562 | 9.6 | 6.96 +Other | | 1.412 | | | 7.48 + +Nlocal: 4 ave 5 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12 ave 13 max 11 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.75 ave 48 max 13 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 new file mode 100644 index 0000000000..a5ade0d892 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 100.0278 +2 100.0278 +3 100.0278 +4 100.0278 + +Atoms # hybrid + +1 1 -0.9600635673395586 -6.697372578532395 11.214288461530149 1 1 0.016231479325760585 0 0 0 +2 2 -1.371418484333729 -8.644426415489871 15.09830243650489 1 1 0.016231479325760585 0 0 0 +3 3 -0.6216529396853785 -10.27130427566052 18.871948109873205 1 1 0.016231479325760585 0 0 0 +4 4 1.779062937600471 -10.807909849707325 23.24831121047697 1 1 0.016231479325760585 0 0 0 +5 1 4.239477379859167 -10.116984578731293 26.59145222824391 1 1 0.016231479325760585 0 0 0 +6 4 -1.9327071764636017 -1.6150385295751968 26.477847842079502 2 1 0.016231479325760585 0 0 0 +7 1 -0.2983880618807194 -0.9579116659377174 23.010952595199885 2 1 0.016231479325760585 0 0 0 +8 2 2.1503419307040095 -0.31467499729662424 19.779605638337472 2 1 0.016231479325760585 0 0 0 +9 3 5.687077844288683 -1.6585607691903788 17.32600745817322 2 1 0.016231479325760585 0 0 0 +10 4 7.960942109870774 -4.424349635235229 15.853866095654556 2 1 0.016231479325760585 0 0 0 + +Velocities + +1 0.003670260004547261 -0.001065537256202598 0.00019820771627082902 2.190783710921869 -2.4582417153465035 1.7715963770507672 +2 0.002291113608335764 0.0007728773438117204 0.002296672286413572 -0.40551125639613556 -0.12256940476096484 0.7114827747471555 +3 -0.0004997750377219465 -0.0006770677373491773 -0.0006775964298166731 2.179995735254803 3.7414175740175044 -1.7280709663891953 +4 -0.00015182185791796758 -4.553427726427798e-05 0.001445301171404135 -0.9443175316300753 1.9770932892489974 -0.3048781148297085 +5 0.00010888231798112065 -0.0017696699496284707 0.002217080679988605 -0.08456353584305179 0.035965271955914695 -0.7051030632137099 +6 0.0002936592731756661 -0.0011965505946877099 0.0004708407813130548 -0.7164699339101465 -1.1698888787077064 2.094408810880699 +7 -2.1364103955982793e-05 5.577692626680783e-05 -0.0005335687118188998 1.5034116933686936 -2.4596844236201743 0.7286296966602159 +8 -0.002835367576168593 -0.00028136761767332186 -0.0006160127733736687 -0.26771671594599533 -2.360332797207871 -1.6798429613010255 +9 0.00037413027551487407 0.001890740851504142 0.0005563994572100851 -1.512871512517161 -1.4691678195901636 -2.245351079807635 +10 -0.0024375187569690418 -0.000550577454043892 0.000971907386756427 0.4399243786321997 1.6207637079017971 1.0900899238856114 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 26.93628110931426 26.93628110931426 26.93628110931426 0.9824438652148015 -0.023183015026523597 -0.18238525095550406 0.031657854475291056 +2 26.93628110931426 26.93628110931426 26.93628110931426 0.9303156820429525 0.02962373336578937 -0.07607439157272995 0.3575581814380256 +3 26.93628110931426 26.93628110931426 26.93628110931426 0.7912072782182723 -0.043679545103099016 -0.05996218100443608 0.6070318583758278 +4 26.93628110931426 26.93628110931426 26.93628110931426 0.6531869542452552 -0.03659000162837596 0.004181596561545229 0.7563005281201641 +5 26.93628110931426 26.93628110931426 26.93628110931426 0.3249781771672557 0.06207197535108856 0.03689277251937633 0.9429608568635791 +6 26.93628110931426 26.93628110931426 26.93628110931426 0.08029535222204207 0.8726095530830543 -0.46831094470633033 -0.11309325067392484 +7 26.93628110931426 26.93628110931426 26.93628110931426 -0.1303991484205687 0.7764383491760718 -0.6081660772848121 0.10135864274905797 +8 26.93628110931426 26.93628110931426 26.93628110931426 -0.14971034142173664 0.5769499085020084 -0.7973230447846137 0.09482393688465168 +9 26.93628110931426 26.93628110931426 26.93628110931426 0.21130729744233523 -0.37917864508185584 0.8946270178621702 -0.10590221939385809 +10 26.93628110931426 26.93628110931426 26.93628110931426 0.34278400171414436 0.15185237372800306 0.9252984668160771 0.05712032974191834 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 new file mode 100644 index 0000000000..d60a76e9d9 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + +set atom * mass 100.0278 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 new file mode 100644 index 0000000000..d78834f085 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 262.20685 -73.084271 4.565965 -61.484007 -0.0051810598 39304000 +1000 ekin = 6.47818551117441 | erot = 13.3026700489858 | epot = -68.2775281400722 | etot = -48.496672579912 +2000 ekin = 6.03525112997236 | erot = 13.6564943363021 | epot = -68.1884180433538 | etot = -48.4966725770794 +3000 ekin = 5.75105017872919 | erot = 14.0429985067123 | epot = -68.2907212623787 | etot = -48.4966725769372 +4000 ekin = 5.63745048823595 | erot = 14.4525304497378 | epot = -68.5866535170602 | etot = -48.4966725790865 +5000 ekin = 5.67539108471591 | erot = 14.8714892268938 | epot = -69.0435528945028 | etot = -48.4966725828931 +6000 ekin = 5.82255924081694 | erot = 15.2845343223522 | epot = -69.6037661502115 | etot = -48.4966725870424 +7000 ekin = 6.0294913144517 | erot = 15.6780321266846 | epot = -70.2041960313097 | etot = -48.4966725901734 +8000 ekin = 6.25690013504882 | erot = 16.0432406183866 | epot = -70.7968133448984 | etot = -48.496672591463 +9000 ekin = 6.48760823849338 | erot = 16.3777166841148 | epot = -71.3619975139183 | etot = -48.4966725913101 +10000 ekin = 6.722546110018 | erot = 16.6826306715322 | epot = -71.9018493718517 | etot = -48.4966725903016 +11000 ekin = 6.97475226170428 | erot = 16.9603738277431 | epot = -72.431798678795 | etot = -48.4966725893476 +12000 ekin = 7.2596071399058 | erot = 17.2117069445191 | epot = -72.9679866735642 | etot = -48.4966725891392 +13000 ekin = 7.58616001551487 | erot = 17.4338437184062 | epot = -73.5166763239129 | etot = -48.4966725899918 +14000 ekin = 7.95221337497285 | erot = 17.6199690400549 | epot = -74.0688550069353 | etot = -48.4966725919075 +15000 ekin = 8.34290179280008 | erot = 17.7599308757288 | epot = -74.5995052633033 | etot = -48.4966725947744 +16000 ekin = 8.73088347798008 | erot = 17.8412839163863 | epot = -75.0688399931314 | etot = -48.496672598765 +17000 ekin = 9.06872001929353 | erot = 17.8482053032194 | epot = -75.4135979249308 | etot = -48.4966726024179 +18000 ekin = 9.30863890671763 | erot = 17.7686584779302 | epot = -75.5739699900197 | etot = -48.4966726053719 +19000 ekin = 9.41124785647434 | erot = 17.5960512017221 | epot = -75.5039716652992 | etot = -48.4966726071028 +20000 ekin = 9.34910582886757 | erot = 17.3292516593873 | epot = -75.1750300954672 | etot = -48.4966726072124 +21000 ekin = 9.1126689689092 | erot = 16.9731252869532 | epot = -74.5824668613651 | etot = -48.4966726055027 +22000 ekin = 8.71397032422754 | erot = 16.5385032889634 | epot = -73.7491462151204 | etot = -48.4966726019295 +23000 ekin = 8.18690962778233 | erot = 16.0421750929966 | epot = -72.7257573178974 | etot = -48.4966725971185 +24000 ekin = 7.58361736117495 | erot = 15.5032978232031 | epot = -71.5835877759397 | etot = -48.4966725915617 +25000 ekin = 6.96740991674868 | erot = 14.9419969554433 | epot = -70.4060794581741 | etot = -48.4966725859822 +26000 ekin = 6.40397973480484 | erot = 14.3775943404745 | epot = -69.2782466563097 | etot = -48.4966725810304 +27000 ekin = 5.95300264518411 | erot = 13.826953398888 | epot = -68.2766286212089 | etot = -48.4966725771368 +28000 ekin = 5.66210674319994 | erot = 13.3035488276538 | epot = -67.4623281453084 | etot = -48.4966725744547 +29000 ekin = 5.56416292853208 | erot = 12.8173046943285 | epot = -66.8781401957627 | etot = -48.4966725729021 +30000 ekin = 5.67757091398612 | erot = 12.375025427117 | epot = -66.5492689133843 | etot = -48.4966725722812 +31000 ekin = 6.00823180422793 | erot = 11.98136344288 | epot = -66.4862678195145 | etot = -48.4966725724066 +32000 ekin = 6.551664689978 | erot = 11.6395080908376 | epot = -66.6878453540144 | etot = -48.4966725731988 +33000 ekin = 7.29417473532408 | erot = 11.3509752571399 | epot = -67.1418225671842 | etot = -48.4966725747202 +34000 ekin = 8.21244588218592 | erot = 11.116114313427 | epot = -67.8252327728428 | etot = -48.4966725772299 +35000 ekin = 9.27066798181924 | erot = 10.9338272642602 | epot = -68.7011678273399 | etot = -48.4966725812605 +36000 ekin = 10.4137127998433 | erot = 10.8011032352063 | epot = -69.711488622778 | etot = -48.4966725877284 +37000 ekin = 11.5574113355608 | erot = 10.711877433406 | epot = -70.7659613658541 | etot = -48.4966725968872 +38000 ekin = 12.5862131120548 | erot = 10.6570487006396 | epot = -71.7399344196431 | etot = -48.4966726069487 +39000 ekin = 13.3756277697444 | erot = 10.6266661696597 | epot = -72.4989665531961 | etot = -48.496672613792 +40000 ekin = 13.8400144974722 | erot = 10.6149441040862 | epot = -72.9516312154842 | etot = -48.4966726139258 +41000 ekin = 13.9716515751521 | erot = 10.625130322802 | epot = -73.0934545058132 | etot = -48.4966726078591 +42000 ekin = 13.8349966624037 | erot = 10.6693591526026 | epot = -73.0010284144752 | etot = -48.4966725994689 +43000 ekin = 13.486317974579 | erot = 10.7627501491634 | epot = -72.745740917227 | etot = -48.4966727934846 +44000 ekin = 12.8657064139243 | erot = 11.0065042177551 | epot = -72.368883325112 | etot = -48.4966726934325 +45000 ekin = 12.451348070837 | erot = 11.2623687140011 | epot = -72.2103894466182 | etot = -48.4966726617801 +46000 ekin = 11.8973058918006 | erot = 11.5369637549568 | epot = -71.9309423094146 | etot = -48.4966726626572 +47000 ekin = 11.3048691716601 | erot = 11.853410520277 | epot = -71.6549523562342 | etot = -48.4966726642971 +48000 ekin = 10.6681247163118 | erot = 12.1927455857899 | epot = -71.3575429678098 | etot = -48.4966726657081 +49000 ekin = 9.98781452095524 | erot = 12.5337626830794 | epot = -71.0182498702023 | etot = -48.4966726661677 +50000 ekin = 9.27805060546793 | erot = 12.8568502175187 | epot = -70.6315734882952 | etot = -48.4966726653086 +51000 ekin = 8.56816305051923 | erot = 13.1473275670362 | epot = -70.2121632807453 | etot = -48.4966726631899 +52000 ekin = 7.89968625326358 | erot = 13.3972664509232 | epot = -69.7936253644654 | etot = -48.4966726602786 +53000 ekin = 7.31936805861643 | erot = 13.605288301124 | epot = -69.4213290170353 | etot = -48.4966726572949 +54000 ekin = 6.8702643504343 | erot = 13.7746656104191 | epot = -69.1416026158059 | etot = -48.4966726549525 +55000 ekin = 6.58358833130182 | erot = 13.9106626376477 | epot = -68.990923622707 | etot = -48.4966726537575 +56000 ekin = 6.47340776924329 | erot = 14.0180895137411 | epot = -68.9881699369073 | etot = -48.4966726539229 +57000 ekin = 6.5349018939818 | erot = 14.0996443244833 | epot = -69.131218873869 | etot = -48.4966726554039 +58000 ekin = 6.74582948881764 | erot = 14.1551416501596 | epot = -69.397643796883 | etot = -48.4966726579057 +59000 ekin = 7.07026744299398 | erot = 14.1814435236753 | epot = -69.7483836278281 | etot = -48.4966726611589 +60000 ekin = 7.46321119956018 | erot = 14.1729605115927 | epot = -70.1328443758887 | etot = -48.4966726647358 +61000 ekin = 7.8761562094755 | erot = 14.1225980724394 | epot = -70.4954269501747 | etot = -48.4966726682598 +62000 ekin = 8.26246819545866 | erot = 14.0231891838097 | epot = -70.7823300503885 | etot = -48.4966726711202 +63000 ekin = 8.58419585421847 | erot = 13.8690469944667 | epot = -70.9499155215194 | etot = -48.4966726728343 +64000 ekin = 8.81822702695853 | erot = 13.6575496044134 | epot = -70.972449304494 | etot = -48.4966726731221 +65000 ekin = 8.95905321199945 | erot = 13.3902699399848 | epot = -70.8459958240493 | etot = -48.496672672065 +66000 ekin = 9.01708021240078 | erot = 13.0731504494322 | epot = -70.5869033319396 | etot = -48.4966726701066 +67000 ekin = 9.01264024181375 | erot = 12.7157756705984 | epot = -70.2250885803053 | etot = -48.4966726678931 +68000 ekin = 8.96786592552511 | erot = 12.3300108275766 | epot = -69.7945494191634 | etot = -48.4966726660616 +69000 ekin = 8.89809230228762 | erot = 11.9282539830629 | epot = -69.3230189502566 | etot = -48.4966726649061 +70000 ekin = 8.80855518919698 | erot = 11.5224663142642 | epot = -68.8276941678877 | etot = -48.4966726644265 +71000 ekin = 8.69498380037367 | erot = 11.1237231983038 | epot = -68.3153796630099 | etot = -48.4966726643324 +72000 ekin = 8.54784464636703 | erot = 10.7423794346698 | epot = -67.7868967452232 | etot = -48.4966726641863 +73000 ekin = 8.35855300081051 | erot = 10.388582011598 | epot = -67.2438076759785 | etot = -48.4966726635701 +74000 ekin = 8.12576446604041 | erot = 10.0727225309051 | epot = -66.6951596591063 | etot = -48.4966726621608 +75000 ekin = 7.85890437579233 | erot = 9.80548509842777 | epot = -66.1610621343402 | etot = -48.4966726601201 +76000 ekin = 7.57852165402683 | erot = 9.5972708153679 | epot = -65.6724651268119 | etot = -48.4966726574171 +77000 ekin = 7.31582042129772 | erot = 9.45739858079197 | epot = -65.2698916571118 | etot = -48.4966726550221 +78000 ekin = 7.10323229834043 | erot = 9.39173074336844 | epot = -64.9916356947882 | etot = -48.4966726530793 +79000 ekin = 6.96937218054504 | erot = 9.40218099613596 | epot = -64.8682258285428 | etot = -48.4966726518618 +80000 ekin = 6.93674566763505 | erot = 9.48623430706704 | epot = -64.9196526261995 | etot = -48.4966726514974 +81000 ekin = 7.01925680666815 | erot = 9.63726327568291 | epot = -65.1531927343358 | etot = -48.4966726519847 +82000 ekin = 7.22081712459834 | erot = 9.84564997752222 | epot = -65.5631397554121 | etot = -48.4966726532915 +83000 ekin = 7.5341776538645 | erot = 10.1003599019659 | epot = -66.1312102111975 | etot = -48.496672655367 +84000 ekin = 7.94029058934595 | erot = 10.3905229584642 | epot = -66.8274862058439 | etot = -48.4966726580337 +85000 ekin = 8.4098850752269 | erot = 10.7066512628595 | epot = -67.6132089989669 | etot = -48.4966726608805 +86000 ekin = 8.90877838665036 | erot = 11.0413122902596 | epot = -68.4467633402411 | etot = -48.4966726633312 +87000 ekin = 9.40446727185101 | erot = 11.3892123423167 | epot = -69.2903522795809 | etot = -48.4966726654132 +88000 ekin = 9.86641386533863 | erot = 11.7464698262623 | epot = -70.1095563579289 | etot = -48.4966726663279 +89000 ekin = 10.2794449749748 | erot = 12.1093351833934 | epot = -70.8854528250669 | etot = -48.4966726666988 +90000 ekin = 10.6448818632992 | erot = 12.4712192860779 | epot = -71.6127738155188 | etot = -48.4966726661417 +91000 ekin = 10.9592378236983 | erot = 12.8213713070342 | epot = -72.2772817984388 | etot = -48.4966726677064 +92000 ekin = 11.1805024607915 | erot = 13.1782323505896 | epot = -72.8554074847656 | etot = -48.4966726733845 +93000 ekin = 11.3486717558838 | erot = 13.4886662723594 | epot = -73.3340106985081 | etot = -48.4966726702649 +94000 ekin = 11.4194570018415 | erot = 13.7677249757349 | epot = -73.6838546479552 | etot = -48.4966726703788 +95000 ekin = 11.3899765892382 | erot = 14.0119097397866 | epot = -73.8985589999747 | etot = -48.49667267095 +96000 ekin = 11.2605951113208 | erot = 14.2148286413586 | epot = -73.9720964225416 | etot = -48.4966726698623 +97000 ekin = 11.0445904714271 | erot = 14.3764700204598 | epot = -73.9177331597956 | etot = -48.4966726679087 +98000 ekin = 10.7660933774808 | erot = 14.4993108341525 | epot = -73.7620768770611 | etot = -48.4966726654278 +99000 ekin = 10.4555155361515 | erot = 14.5876138558185 | epot = -73.5398020548142 | etot = -48.4966726628441 +100000 ekin = 10.0974774598918 | erot = 14.6249949423901 | epot = -73.2191455720024 | etot = -48.4966731697205 +101000 ekin = 10.0415631096213 | erot = 14.0961872066523 | epot = -72.6344231724585 | etot = -48.4966728561849 +102000 ekin = 10.2892855713186 | erot = 14.0121875104988 | epot = -72.7981457142986 | etot = -48.4966726324812 +103000 ekin = 10.030926337015 | erot = 14.0335683972799 | epot = -72.561167366022 | etot = -48.4966726317272 +104000 ekin = 9.79194699005139 | erot = 14.0507619049252 | epot = -72.3393815271562 | etot = -48.4966726321796 +105000 ekin = 9.56928640949095 | erot = 14.0644676494028 | epot = -72.130426691714 | etot = -48.4966726328202 +106000 ekin = 9.35843270941669 | erot = 14.0738948863193 | epot = -71.9290002289426 | etot = -48.4966726332066 +107000 ekin = 9.15960205394236 | erot = 14.0781570096045 | epot = -71.7344316966944 | etot = -48.4966726331476 +108000 ekin = 8.98058598862026 | erot = 14.075757349537 | epot = -71.5530159707953 | etot = -48.496672632638 +109000 ekin = 8.83500010163816 | erot = 14.0641942059681 | epot = -71.3958669399391 | etot = -48.4966726323328 +110000 ekin = 8.73407156167097 | erot = 14.0396159238031 | epot = -71.2703601184356 | etot = -48.4966726329615 +111000 ekin = 8.6754498316719 | erot = 13.9967358275324 | epot = -71.1688582943783 | etot = -48.496672635174 +112000 ekin = 8.6350044076196 | erot = 13.9293053313389 | epot = -71.0609823775568 | etot = -48.4966726385983 +113000 ekin = 8.57042592578248 | erot = 13.8317248404405 | epot = -70.8988234080958 | etot = -48.4966726418728 +114000 ekin = 8.43989096913481 | erot = 13.7008372464516 | epot = -70.6374008585732 | etot = -48.4966726429868 +115000 ekin = 8.22527688481048 | erot = 13.537458994135 | epot = -70.2594085170045 | etot = -48.4966726380591 +116000 ekin = 7.96055882645525 | erot = 13.3455331436993 | epot = -69.8027646054354 | etot = -48.4966726352808 +117000 ekin = 7.68480617458248 | erot = 13.1328848481101 | epot = -69.314363654913 | etot = -48.4966726322204 +118000 ekin = 7.42978537709923 | erot = 12.9094282247776 | epot = -68.8358862320079 | etot = -48.496672630131 +119000 ekin = 7.21373639393119 | erot = 12.6851208042351 | epot = -68.3955298273807 | etot = -48.4966726292144 +120000 ekin = 7.03803293636593 | erot = 12.469779726339 | epot = -68.0044852916931 | etot = -48.4966726289882 +121000 ekin = 6.89367092643985 | erot = 12.2728949512537 | epot = -67.6632385066874 | etot = -48.4966726289939 +122000 ekin = 6.76879687257078 | erot = 12.1027214693521 | epot = -67.3681909710504 | etot = -48.4966726291276 +123000 ekin = 6.65210407178445 | erot = 11.9648592015088 | epot = -67.1136359029293 | etot = -48.4966726296361 +124000 ekin = 6.53115267708981 | erot = 11.861686116444 | epot = -66.88951142379 | etot = -48.4966726302562 +125000 ekin = 6.39605544212651 | erot = 11.7907254418528 | epot = -66.6834535155169 | etot = -48.4966726315376 +126000 ekin = 6.23766494395307 | erot = 11.7440508510346 | epot = -66.4783884275694 | etot = -48.4966726325818 +127000 ekin = 6.04911470795291 | erot = 11.7111635255669 | epot = -66.2569508666253 | etot = -48.4966726331055 +128000 ekin = 5.83208869215223 | erot = 11.682213880144 | epot = -66.0109752050976 | etot = -48.4966726328014 +129000 ekin = 5.59955533756738 | erot = 11.6485505375866 | epot = -65.7447785065467 | etot = -48.4966726313926 +130000 ekin = 5.37616547346366 | erot = 11.6055192857373 | epot = -65.4783573884606 | etot = -48.4966726292596 +131000 ekin = 5.1962134726015 | erot = 11.5523382042838 | epot = -65.2452243036186 | etot = -48.4966726267333 +132000 ekin = 5.09512855427511 | erot = 11.4915853273363 | epot = -65.0833865066907 | etot = -48.4966726250793 +133000 ekin = 5.09593793196019 | erot = 11.4254654000418 | epot = -65.0180759559348 | etot = -48.4966726239328 +134000 ekin = 5.21315400668809 | erot = 11.3572216289376 | epot = -65.0670482589947 | etot = -48.4966726233689 +135000 ekin = 5.45274887458156 | erot = 11.2905481951996 | epot = -65.239969693084 | etot = -48.4966726233029 +136000 ekin = 5.81359277201749 | erot = 11.229115941649 | epot = -65.5393813373501 | etot = -48.4966726236836 +137000 ekin = 6.28595091475952 | erot = 11.1752215008219 | epot = -65.9578450445961 | etot = -48.4966726290146 +138000 ekin = 6.83489595318488 | erot = 11.1238804126678 | epot = -66.4554489962829 | etot = -48.4966726304302 +139000 ekin = 7.43298982213682 | erot = 11.0759557714597 | epot = -67.0056182256026 | etot = -48.4966726320061 +140000 ekin = 8.05423567523142 | erot = 11.033891553925 | epot = -67.584799863096 | etot = -48.4966726339395 +141000 ekin = 8.66814450976506 | erot = 10.9995435661283 | epot = -68.1643607123595 | etot = -48.4966726364661 +142000 ekin = 9.23299211625349 | erot = 10.9739956101689 | epot = -68.7036603674071 | etot = -48.4966726409846 +143000 ekin = 9.69542810759742 | erot = 10.9568256540431 | epot = -69.1489264066345 | etot = -48.4966726449939 +144000 ekin = 10.0035712730501 | erot = 10.9455251640266 | epot = -69.4457690858237 | etot = -48.4966726487469 +145000 ekin = 10.114017316757 | erot = 10.9367967497652 | epot = -69.5474867174202 | etot = -48.4966726508979 +146000 ekin = 10.0102551934734 | erot = 10.9282120719412 | epot = -69.435139915191 | etot = -48.4966726497764 +147000 ekin = 9.72372844852308 | erot = 10.9204908015183 | epot = -69.1408918943015 | etot = -48.4966726442601 +148000 ekin = 9.3455309212133 | erot = 10.9194622742229 | epot = -68.7616658304618 | etot = -48.4966726350256 +149000 ekin = 9.0130830772134 | erot = 10.9361646162998 | epot = -68.4459203187336 | etot = -48.4966726252203 +150000 ekin = 8.86556491619637 | erot = 10.9838242849002 | epot = -68.3460618203824 | etot = -48.4966726192858 +151000 ekin = 8.98562593113009 | erot = 11.0721207188521 | epot = -68.5544192701787 | etot = -48.4966726201965 +152000 ekin = 9.36317382414577 | erot = 11.2013283048028 | epot = -69.061174756333 | etot = -48.4966726273844 +153000 ekin = 9.90592399926646 | erot = 11.3597169983867 | epot = -69.7623136349275 | etot = -48.4966726372743 +154000 ekin = 10.4876718007886 | erot = 11.5259908274841 | epot = -70.5103352740092 | etot = -48.4966726457364 +155000 ekin = 11.0014546611195 | erot = 11.6755859722277 | epot = -71.1737132837611 | etot = -48.4966726504139 +156000 ekin = 11.3882148349974 | erot = 11.7874454844493 | epot = -71.6723329709537 | etot = -48.4966726515071 +157000 ekin = 11.632971912162 | erot = 11.8481298115866 | epot = -71.9777743743943 | etot = -48.4966726506457 +158000 ekin = 11.7436997816217 | erot = 11.8526024825738 | epot = -72.0929749132284 | etot = -48.496672649033 +159000 ekin = 11.7357219121848 | erot = 11.8034015633386 | epot = -72.035796122215 | etot = -48.4966726466915 +160000 ekin = 11.6305552644559 | erot = 11.7096700273716 | epot = -71.8368979351557 | etot = -48.4966726433281 +161000 ekin = 11.4596686193178 | erot = 11.5857134121766 | epot = -71.5420546707721 | etot = -48.4966726392777 +162000 ekin = 11.2620233891978 | erot = 11.4483738449268 | epot = -71.2070698695269 | etot = -48.4966726354023 +163000 ekin = 11.0755659765699 | erot = 11.3138001976396 | epot = -70.8860388066505 | etot = -48.496672632441 +164000 ekin = 10.9292960811501 | erot = 11.1949564931542 | epot = -70.620925204979 | etot = -48.4966726306746 +165000 ekin = 10.8401906864915 | erot = 11.1006151382438 | epot = -70.4374784546624 | etot = -48.496672629927 +166000 ekin = 10.8146651781023 | erot = 11.0356758462704 | epot = -70.3470136542483 | etot = -48.4966726298757 +167000 ekin = 10.8520567567896 | erot = 11.0022539306514 | epot = -70.3509833175949 | etot = -48.4966726301539 +168000 ekin = 10.9484894336301 | erot = 11.0010183041606 | epot = -70.4461803682589 | etot = -48.4966726304681 +169000 ekin = 11.0998937027407 | erot = 11.0324366339784 | epot = -70.6290029673685 | etot = -48.4966726306495 +170000 ekin = 11.3034839733024 | erot = 11.0977053912593 | epot = -70.8978619952543 | etot = -48.4966726306926 +171000 ekin = 11.5572307267891 | erot = 11.199221278162 | epot = -71.2531246357259 | etot = -48.4966726307748 +172000 ekin = 11.8571464638407 | erot = 11.340530780689 | epot = -71.6943498757674 | etot = -48.4966726312378 +173000 ekin = 12.1927097200966 | erot = 11.5257889190944 | epot = -72.2151712717164 | etot = -48.4966726325253 +174000 ekin = 12.5417902291425 | erot = 11.7588401693295 | epot = -72.7973030335587 | etot = -48.4966726350868 +175000 ekin = 12.8647095032767 | erot = 12.0421936377313 | epot = -73.4035757801763 | etot = -48.4966726391684 +176000 ekin = 13.1024197132893 | erot = 12.3759769580603 | epot = -73.9750693159943 | etot = -48.4966726446447 +177000 ekin = 13.1907180968525 | erot = 12.7566551418159 | epot = -74.4440458869511 | etot = -48.4966726482828 +178000 ekin = 13.0526492219561 | erot = 13.1773711164493 | epot = -74.7266929933906 | etot = -48.4966726549851 +179000 ekin = 12.2089794588716 | erot = 13.583016419723 | epot = -74.2886682061547 | etot = -48.4966723275601 +180000 ekin = 11.9004068675208 | erot = 14.0870661177303 | epot = -74.4841455891948 | etot = -48.4966726039436 +181000 ekin = 10.8654768903664 | erot = 14.5861339869463 | epot = -73.9482834733408 | etot = -48.4966725960281 +182000 ekin = 9.66028270694921 | erot = 15.1104289206582 | epot = -73.2673842110038 | etot = -48.4966725833964 +183000 ekin = 8.48066280387482 | erot = 15.6673690821394 | epot = -72.6447044561298 | etot = -48.4966725701156 +184000 ekin = 7.52630413851928 | erot = 16.2665624203505 | epot = -72.2895391199352 | etot = -48.4966725610654 +185000 ekin = 6.93646433276227 | erot = 16.9124293952408 | epot = -72.3455662872068 | etot = -48.4966725592037 +186000 ekin = 6.75402182356317 | erot = 17.5959531882614 | epot = -72.8466475761013 | etot = -48.4966725642767 +187000 ekin = 6.93176584306308 | erot = 18.290107645954 | epot = -73.7185460628717 | etot = -48.4966725738546 +188000 ekin = 7.36496175936991 | erot = 18.9517169220484 | epot = -74.8133512665755 | etot = -48.4966725851571 +189000 ekin = 7.92587452892086 | erot = 19.5289159490214 | epot = -75.9514630739345 | etot = -48.4966725959922 +190000 ekin = 8.48887345555886 | erot = 19.971100820825 | epot = -76.9566468811641 | etot = -48.4966726047802 +191000 ekin = 8.94279744307508 | erot = 20.2387056809859 | epot = -77.678175735695 | etot = -48.496672611634 +192000 ekin = 9.20220030815946 | erot = 20.3101038067646 | epot = -78.0089767286117 | etot = -48.4966726136877 +193000 ekin = 9.22639739330183 | erot = 20.1841068563642 | epot = -77.907176861092 | etot = -48.496672611426 +194000 ekin = 9.02106352746175 | erot = 19.8798400124544 | epot = -77.3975761450867 | etot = -48.4966726051705 +195000 ekin = 8.63698690389635 | erot = 19.4322506720449 | epot = -76.565910172217 | etot = -48.4966725962758 +196000 ekin = 8.15745599944534 | erot = 18.8847381250325 | epot = -75.5388667111714 | etot = -48.4966725866936 +197000 ekin = 7.67775841891672 | erot = 18.2815207246745 | epot = -74.4559517216667 | etot = -48.4966725780755 +198000 ekin = 7.28589102711731 | erot = 17.6623826120266 | epot = -73.4449462104542 | etot = -48.4966725713103 +199000 ekin = 7.05017610428669 | erot = 17.060606391977 | epot = -72.607455062976 | etot = -48.4966725667124 +200000 ekin = 7.01285264528989 | erot = 16.50301808819 | epot = -72.0125432979108 | etot = -48.4966725644308 +201000 ekin = 7.1862830294852 | erot = 16.010606626529 | epot = -71.6935622206077 | etot = -48.4966725645936 +202000 ekin = 7.55028085659987 | erot = 15.5985035867515 | epot = -71.6454570106413 | etot = -48.4966725672899 +203000 ekin = 8.05261783918064 | erot = 15.2753610695163 | epot = -71.8246514808017 | etot = -48.4966725721048 +204000 ekin = 8.61587119719646 | erot = 15.04304819392 | epot = -72.1555919692024 | etot = -48.4966725780859 +205000 ekin = 9.15150139881729 | erot = 14.8972623538558 | epot = -72.545436336524 | etot = -48.4966725838508 +206000 ekin = 9.57853091802914 | erot = 14.8296218061968 | epot = -72.9048253122554 | etot = -48.4966725880294 +207000 ekin = 9.84110469117199 | erot = 14.8306579376119 | epot = -73.1684352185354 | etot = -48.4966725897515 +208000 ekin = 9.9191538007016 | erot = 14.8924578832503 | epot = -73.3082842728933 | etot = -48.4966725889413 +209000 ekin = 9.82907930165368 | erot = 15.0096951815675 | epot = -73.3354470695323 | etot = -48.4966725863112 +210000 ekin = 9.61485280029705 | erot = 15.178517413709 | epot = -73.2900427971239 | etot = -48.4966725831179 +211000 ekin = 9.33255453637479 | erot = 15.3937274488313 | epot = -73.222954565974 | etot = -48.4966725807679 +212000 ekin = 9.03298062727102 | erot = 15.645385712317 | epot = -73.1750389199413 | etot = -48.4966725803533 +213000 ekin = 8.74801774645632 | erot = 15.916232815536 | epot = -73.1609231441958 | etot = -48.4966725822035 +214000 ekin = 8.48645509186825 | erot = 16.1810372606232 | epot = -73.1641649379145 | etot = -48.4966725854231 +215000 ekin = 8.24361394372392 | erot = 16.4085443498303 | epot = -73.1488308822363 | etot = -48.4966725886821 +216000 ekin = 8.0164414064009 | erot = 16.5671904860397 | epot = -73.0803044821115 | etot = -48.4966725896709 +217000 ekin = 7.82443857147143 | erot = 16.6321169295473 | epot = -72.9532280885849 | etot = -48.4966725875662 +218000 ekin = 7.71607328584953 | erot = 16.5899557796703 | epot = -72.8027016494475 | etot = -48.4966725839277 +219000 ekin = 7.75310717264638 | erot = 16.4350572743174 | epot = -72.6848370278596 | etot = -48.4966725808959 +220000 ekin = 7.98143888037595 | erot = 16.167510735033 | epot = -72.6456221958558 | etot = -48.4966725804469 +221000 ekin = 8.40773648375012 | erot = 15.7897008204118 | epot = -72.6941098869373 | etot = -48.4966725827754 +222000 ekin = 8.99748090378323 | erot = 15.3051579237983 | epot = -72.7993114139574 | etot = -48.4966725863759 +223000 ekin = 9.69291742679225 | erot = 14.7208372414108 | epot = -72.910427257502 | etot = -48.4966725892989 +224000 ekin = 10.4359945859726 | erot = 14.0505863380248 | epot = -72.9832535144505 | etot = -48.496672590453 +225000 ekin = 11.1813440324244 | erot = 13.3180094413839 | epot = -72.9960260640915 | etot = -48.4966725902832 +226000 ekin = 11.889917409358 | erot = 12.555574190437 | epot = -72.9421641905558 | etot = -48.4966725907608 +227000 ekin = 12.5083401208471 | erot = 11.7991557925131 | epot = -72.8041685069158 | etot = -48.4966725935555 +228000 ekin = 12.9540489023972 | erot = 11.0813711809765 | epot = -72.5320926818126 | etot = -48.4966725984389 +229000 ekin = 13.1250482768413 | erot = 10.4265507754551 | epot = -72.0482716553122 | etot = -48.4966726030158 +230000 ekin = 12.935477678669 | erot = 9.84937329189879 | epot = -71.2815235748152 | etot = -48.4966726042475 +231000 ekin = 12.3571979238594 | erot = 9.3566448711741 | epot = -70.2105153953899 | etot = -48.4966726003564 +232000 ekin = 11.441378635523 | erot = 8.95013763085561 | epot = -68.8881888585093 | etot = -48.4966725921307 +233000 ekin = 10.3068608367529 | erot = 8.62874527757124 | epot = -67.4322786963278 | etot = -48.4966725820037 +234000 ekin = 9.10484994366737 | erot = 8.38947611811844 | epot = -65.9909986342478 | etot = -48.496672572462 +235000 ekin = 7.97762335600241 | erot = 8.22796057435479 | epot = -64.7022564960573 | etot = -48.4966725657001 +236000 ekin = 7.03041833666843 | erot = 8.14060898683137 | epot = -63.66769988491 | etot = -48.4966725614102 +237000 ekin = 6.33232778593017 | erot = 8.12400287135145 | epot = -62.9530032163578 | etot = -48.4966725590762 +238000 ekin = 5.92140822284888 | erot = 8.17513077744563 | epot = -62.5932115585206 | etot = -48.4966725582261 +239000 ekin = 5.81123122340323 | erot = 8.29054157425425 | epot = -62.5984453565713 | etot = -48.4966725589138 +240000 ekin = 5.99217826068819 | erot = 8.46489799365566 | epot = -62.9537488157021 | etot = -48.4966725613583 +241000 ekin = 6.43109156575043 | erot = 8.68961368249179 | epot = -63.6173778141177 | etot = -48.4966725658754 +242000 ekin = 7.06756407118994 | erot = 8.9515361448277 | epot = -64.5157727888076 | etot = -48.4966725727899 +243000 ekin = 7.81639319360646 | erot = 9.23207829014518 | epot = -65.5451440641847 | etot = -48.496672580433 +244000 ekin = 8.58044212001563 | erot = 9.5094870156515 | epot = -66.5866017229557 | etot = -48.4966725872886 +245000 ekin = 9.26871916861178 | erot = 9.75990826682403 | epot = -67.5253000301717 | etot = -48.4966725947359 +246000 ekin = 9.78946573665902 | erot = 9.96525866120483 | epot = -68.251396997994 | etot = -48.4966726001302 +247000 ekin = 10.0743388396378 | erot = 10.1147521472207 | epot = -68.6857635892491 | etot = -48.4966726023906 +248000 ekin = 10.0941079494506 | erot = 10.2065328814933 | epot = -68.7973134319809 | etot = -48.496672601037 +249000 ekin = 9.86393967730228 | erot = 10.2475258665297 | epot = -68.608138141035 | etot = -48.496672597203 +250000 ekin = 9.43636984425759 | erot = 10.2506637078715 | epot = -68.1837061428391 | etot = -48.49667259071 +251000 ekin = 8.89229868578272 | erot = 10.2323346091275 | epot = -67.6213058787841 | etot = -48.4966725838739 +252000 ekin = 8.31943898663813 | erot = 10.2075884962971 | epot = -67.0237000610837 | etot = -48.4966725781484 +253000 ekin = 7.79276077495956 | erot = 10.1873587545199 | epot = -66.4767921038581 | etot = -48.4966725743786 +254000 ekin = 7.36152147187708 | erot = 10.1778229232022 | epot = -66.0360169681713 | etot = -48.496672573092 +255000 ekin = 7.04416809514289 | erot = 10.1812481941798 | epot = -65.7220888627795 | etot = -48.4966725734568 +256000 ekin = 6.8353001740143 | erot = 10.1962922388007 | epot = -65.5282649876993 | etot = -48.4966725748843 +257000 ekin = 6.71442148101725 | erot = 10.2200504443727 | epot = -65.4311445018633 | etot = -48.4966725764734 +258000 ekin = 6.65781764565476 | erot = 10.2492124175302 | epot = -65.4037026408489 | etot = -48.496672577664 +259000 ekin = 6.64642051203178 | erot = 10.2806008774778 | epot = -65.4236939679503 | etot = -48.4966725784407 +260000 ekin = 6.66675395817186 | erot = 10.3110375472865 | epot = -65.4744640845822 | etot = -48.4966725791239 +261000 ekin = 6.70841492604912 | erot = 10.3378721255422 | epot = -65.5429596307914 | etot = -48.4966725792001 +262000 ekin = 6.76275619466047 | erot = 10.3595239082574 | epot = -65.618952682714 | etot = -48.4966725797962 +263000 ekin = 6.82191301035398 | erot = 10.3716898912776 | epot = -65.6902754814592 | etot = -48.4966725798277 +264000 ekin = 6.88504914961089 | erot = 10.3708999773049 | epot = -65.7526217059438 | etot = -48.496672579028 +265000 ekin = 6.96089828668844 | erot = 10.3558192629953 | epot = -65.8133901272447 | etot = -48.496672577561 +266000 ekin = 7.06529185642724 | erot = 10.3276065183166 | epot = -65.8895709506602 | etot = -48.4966725759163 +267000 ekin = 7.21505088332344 | erot = 10.2893497391586 | epot = -66.0010731971154 | etot = -48.4966725746334 +268000 ekin = 7.42137725343366 | erot = 10.2450818723121 | epot = -66.1631316998404 | etot = -48.4966725740947 +269000 ekin = 7.6852432971255 | erot = 10.1988935008324 | epot = -66.3808093723997 | etot = -48.4966725744418 +270000 ekin = 7.99580948965905 | erot = 10.1544492652978 | epot = -66.6469313305391 | etot = -48.4966725755823 +271000 ekin = 8.33190485117851 | erot = 10.1151435011289 | epot = -66.9437209293489 | etot = -48.4966725770415 +272000 ekin = 8.66610587589786 | erot = 10.0856409418454 | epot = -67.2484193965687 | etot = -48.4966725788253 +273000 ekin = 8.97042145758361 | erot = 10.0690324252282 | epot = -67.5361264630363 | etot = -48.4966725802245 +274000 ekin = 9.2228768329096 | erot = 10.0690361391114 | epot = -67.7885855527785 | etot = -48.4966725807575 +275000 ekin = 9.41389302940073 | erot = 10.0906946031038 | epot = -68.0012602127282 | etot = -48.4966725802236 +276000 ekin = 9.54942761491813 | erot = 10.1400083113496 | epot = -68.1861085050624 | etot = -48.4966725787947 +277000 ekin = 9.6491359452143 | erot = 10.2229042121058 | epot = -68.3687127343567 | etot = -48.4966725770367 +278000 ekin = 9.73935192456233 | erot = 10.343570015445 | epot = -68.5795945157503 | etot = -48.496672575743 +279000 ekin = 9.84298152731736 | erot = 10.502614040488 | epot = -68.8422681434167 | etot = -48.4966725756113 +280000 ekin = 9.97046187704858 | erot = 10.6957212898423 | epot = -69.1628557437709 | etot = -48.4966725768801 +281000 ekin = 10.1137684706805 | erot = 10.9135096018603 | epot = -69.5239506554908 | etot = -48.49667258295 +282000 ekin = 10.2288689015713 | erot = 11.1422719920843 | epot = -69.8678134801848 | etot = -48.4966725865291 +283000 ekin = 10.2769463822287 | erot = 11.3646568092218 | epot = -70.1382757810685 | etot = -48.496672589618 +284000 ekin = 10.2298350175643 | erot = 11.5634949517897 | epot = -70.2900025609874 | etot = -48.4966725916333 +285000 ekin = 10.0723248849486 | erot = 11.7243250964812 | epot = -70.2933225738249 | etot = -48.4966725923951 +286000 ekin = 9.80394054073949 | erot = 11.8369977519994 | epot = -70.1376108847945 | etot = -48.4966725920556 +287000 ekin = 9.43655233184761 | erot = 11.8964493797707 | epot = -69.8296743025415 | etot = -48.4966725909232 +288000 ekin = 8.99013271756312 | erot = 11.9027405791562 | epot = -69.3895458860358 | etot = -48.4966725893165 +289000 ekin = 8.48857673812088 | erot = 11.8605226371614 | epot = -68.845771962788 | etot = -48.4966725875058 +290000 ekin = 7.9565131170632 | erot = 11.778072078097 | epot = -68.2312577808365 | etot = -48.4966725856763 +291000 ekin = 7.41785902589102 | erot = 11.6660397038366 | epot = -67.5805713135338 | etot = -48.4966725838062 +292000 ekin = 6.89736764547562 | erot = 11.5361414718234 | epot = -66.9301816988922 | etot = -48.4966725815931 +293000 ekin = 6.42572947191785 | erot = 11.400070184943 | epot = -66.3224722354505 | etot = -48.4966725785896 +294000 ekin = 6.04578762671093 | erot = 11.2687731411147 | epot = -65.8112333424662 | etot = -48.4966725746405 +295000 ekin = 5.81372000922306 | erot = 11.1519540391615 | epot = -65.4623466187836 | etot = -48.4966725703991 +296000 ekin = 5.78868895654533 | erot = 11.0574288852216 | epot = -65.3427904091805 | etot = -48.4966725674136 +297000 ekin = 6.01086247217827 | erot = 10.9900621222287 | epot = -65.4975971618208 | etot = -48.4966725674139 +298000 ekin = 6.47793511117819 | erot = 10.9505151838666 | epot = -65.9251228662535 | etot = -48.4966725712087 +299000 ekin = 7.13485226400034 | erot = 10.9343849129914 | epot = -66.5659097550918 | etot = -48.4966725781001 +300000 ekin = 7.88433986354594 | erot = 10.9323127585853 | epot = -67.3133252083742 | etot = -48.496672586243 +301000 ekin = 8.61282845352297 | erot = 10.9313732714636 | epot = -68.0408743185398 | etot = -48.4966725935533 +302000 ekin = 9.21908440274039 | erot = 10.9175582659858 | epot = -68.633315267177 | etot = -48.4966725984508 +303000 ekin = 9.63516616611897 | erot = 10.8787665670557 | epot = -69.0106053333789 | etot = -48.4966726002042 +304000 ekin = 9.83543476974171 | erot = 10.8074962358205 | epot = -69.1396036043407 | etot = -48.4966725987784 +305000 ekin = 9.83532020704072 | erot = 10.7023193346282 | epot = -69.0343121365665 | etot = -48.4966725948976 +306000 ekin = 9.68145093558513 | erot = 10.5677982812262 | epot = -68.7459218064566 | etot = -48.4966725896453 +307000 ekin = 9.43697927068104 | erot = 10.4129945423149 | epot = -68.3466463972406 | etot = -48.4966725842446 +308000 ekin = 9.16617244364725 | erot = 10.2491623578655 | epot = -67.9120073811779 | etot = -48.4966725796651 +309000 ekin = 8.92159986058929 | erot = 10.0874162913126 | epot = -67.5056887285674 | etot = -48.4966725766655 +310000 ekin = 8.73563094099929 | erot = 9.9371510361822 | epot = -67.169454552446 | etot = -48.4966725752645 +311000 ekin = 8.61913259828634 | erot = 9.80527711015154 | epot = -66.9210822838146 | etot = -48.4966725753767 +312000 ekin = 8.56355763426529 | erot = 9.69617071432065 | epot = -66.7564009251108 | etot = -48.4966725765249 +313000 ekin = 8.54744454664532 | erot = 9.61223302160909 | epot = -66.6563501463599 | etot = -48.4966725781055 +314000 ekin = 8.54471031353907 | erot = 9.55468856186606 | epot = -66.5960714549334 | etot = -48.4966725795283 +315000 ekin = 8.53582675036285 | erot = 9.52360081787041 | epot = -66.5561001482904 | etot = -48.4966725800572 +316000 ekin = 8.50947902793441 | erot = 9.51910773892181 | epot = -66.5252593469131 | etot = -48.4966725800569 +317000 ekin = 8.46528361595108 | erot = 9.54310287693593 | epot = -66.5050590717006 | etot = -48.4966725788136 +318000 ekin = 8.42148334748388 | erot = 9.59812356341528 | epot = -66.516279487461 | etot = -48.4966725765619 +319000 ekin = 8.41172051674332 | erot = 9.68666529074796 | epot = -66.5950583814326 | etot = -48.4966725739414 +320000 ekin = 8.47631024940413 | erot = 9.81010411287936 | epot = -66.7830869341493 | etot = -48.4966725718658 +321000 ekin = 8.64981485679785 | erot = 9.96750014912045 | epot = -67.1139875771456 | etot = -48.4966725712273 +322000 ekin = 8.94886501909668 | erot = 10.1545796242721 | epot = -67.6001172159167 | etot = -48.4966725725479 +323000 ekin = 9.36436094198863 | erot = 10.3629464345255 | epot = -68.2239799526584 | etot = -48.4966725761443 +324000 ekin = 9.85762299126876 | erot = 10.5807030497635 | epot = -68.9349986231461 | etot = -48.4966725821139 +325000 ekin = 10.3675336373896 | erot = 10.7915336066481 | epot = -69.6557398310563 | etot = -48.4966725870186 +326000 ekin = 10.8169039905069 | erot = 10.9780749030532 | epot = -70.2916514883353 | etot = -48.4966725947751 +327000 ekin = 11.1080827252351 | erot = 11.1278633890661 | epot = -70.7326187147602 | etot = -48.4966726004589 +328000 ekin = 11.1668072003252 | erot = 11.235581979109 | epot = -70.8990617815916 | etot = -48.4966726021574 +329000 ekin = 10.967403256679 | erot = 11.3047655940184 | epot = -70.768841449617 | etot = -48.4966725989195 +330000 ekin = 10.5471219088133 | erot = 11.3459152750385 | epot = -70.3897097754691 | etot = -48.4966725916173 +331000 ekin = 9.99817977290763 | erot = 11.3709343468917 | epot = -69.8657867027959 | etot = -48.4966725829966 +332000 ekin = 9.43640210782927 | erot = 11.3868472546632 | epot = -69.319921938518 | etot = -48.4966725760255 +333000 ekin = 8.9627531487633 | erot = 11.3930028323085 | epot = -68.8524285534325 | etot = -48.4966725723606 +334000 ekin = 8.63845657354969 | erot = 11.3827647269613 | epot = -68.5178938722226 | etot = -48.4966725717116 +335000 ekin = 8.47696736450443 | erot = 11.3460820193678 | epot = -68.3197219598737 | etot = -48.4966725760015 +336000 ekin = 8.45129453005634 | erot = 11.2716956099987 | epot = -68.2196627183468 | etot = -48.4966725782917 +337000 ekin = 8.52855094860833 | erot = 11.1567863476686 | epot = -68.1820098764218 | etot = -48.4966725801449 +338000 ekin = 8.67667036350951 | erot = 11.0029242666098 | epot = -68.1762672115551 | etot = -48.4966725814358 +339000 ekin = 8.86840718542881 | erot = 10.8141117179184 | epot = -68.1791914857273 | etot = -48.4966725823801 +340000 ekin = 9.08074049345715 | erot = 10.5949858590616 | epot = -68.1723989357497 | etot = -48.4966725832309 +341000 ekin = 9.29280025524277 | erot = 10.3497144840129 | epot = -68.1391873233524 | etot = -48.4966725840967 +342000 ekin = 9.48478364392253 | erot = 10.0817821314002 | epot = -68.0632383602021 | etot = -48.4966725848794 +343000 ekin = 9.63889599726108 | erot = 9.7944839703947 | epot = -67.930052552996 | etot = -48.4966725853402 +344000 ekin = 9.7417975009077 | erot = 9.49171920193303 | epot = -67.7301892880911 | etot = -48.4966725852504 +345000 ekin = 9.78689625544432 | erot = 9.17855510441859 | epot = -67.4621239444743 | etot = -48.4966725846114 +346000 ekin = 9.77487619979532 | erot = 8.86098115604089 | epot = -67.1325299394068 | etot = -48.4966725835706 +347000 ekin = 9.71190434740935 | erot = 8.54542801630241 | epot = -66.7540049461477 | etot = -48.4966725824359 +348000 ekin = 9.60626623887659 | erot = 8.23797752716905 | epot = -66.340916347539 | etot = -48.4966725814934 +349000 ekin = 9.46512205487934 | erot = 7.94382241630924 | epot = -65.9056170520946 | etot = -48.496672580906 +350000 ekin = 9.29263921345274 | erot = 7.66718775573895 | epot = -65.4564995498442 | etot = -48.4966725806525 +351000 ekin = 9.09030704038404 | erot = 7.41172558158068 | epot = -64.9987052024842 | etot = -48.4966725805195 +352000 ekin = 8.85964507189034 | erot = 7.18116708502939 | epot = -64.5374847370686 | etot = -48.4966725801489 +353000 ekin = 8.60706719309285 | erot = 6.97993996553063 | epot = -64.083679737657 | etot = -48.4966725790335 +354000 ekin = 8.35365998674884 | erot = 6.81451510372734 | epot = -63.664847665859 | etot = -48.4966725753828 +355000 ekin = 8.13817060763887 | erot = 6.69316622833436 | epot = -63.3280094087146 | etot = -48.4966725727414 +356000 ekin = 8.00303344814134 | erot = 6.62071403038222 | epot = -63.120420047619 | etot = -48.4966725690954 +357000 ekin = 8.00329594799677 | erot = 6.60119920913289 | epot = -63.101167722592 | etot = -48.4966725654624 +358000 ekin = 8.19390069539973 | erot = 6.6365500519995 | epot = -63.3271233108175 | etot = -48.4966725634183 +359000 ekin = 8.60851483666456 | erot = 6.72479591296309 | epot = -63.8299833140449 | etot = -48.4966725644172 +360000 ekin = 9.24022555642119 | erot = 6.85875874182178 | epot = -64.5956568672064 | etot = -48.4966725689635 +361000 ekin = 10.0343517665272 | erot = 7.02601171013287 | epot = -65.5570360531664 | etot = -48.4966725765063 +362000 ekin = 10.8949623485035 | erot = 7.21007448017166 | epot = -66.6017094133605 | etot = -48.4966725846853 +363000 ekin = 11.7154060071658 | erot = 7.39407842266489 | epot = -67.606157020532 | etot = -48.4966725907012 +364000 ekin = 12.40572233359 | erot = 7.56453665264199 | epot = -68.4669315836044 | etot = -48.4966725973724 +365000 ekin = 12.8900700952231 | erot = 7.71262358053191 | epot = -69.0993662750143 | etot = -48.4966725992593 +366000 ekin = 13.1382701917079 | erot = 7.83636021672802 | epot = -69.4713030061121 | etot = -48.4966725976761 +367000 ekin = 13.1662433494648 | erot = 7.94108342053015 | epot = -69.6039993641331 | etot = -48.4966725941382 +368000 ekin = 13.021625732222 | erot = 8.03746300620857 | epot = -69.5557613271402 | etot = -48.4966725887097 +369000 ekin = 12.7699639205452 | erot = 8.13884083906406 | epot = -69.405477343072 | etot = -48.4966725834627 +370000 ekin = 12.4763633941236 | erot = 8.25852807052614 | epot = -69.2315640445023 | etot = -48.4966725798526 +371000 ekin = 12.1883522141967 | erot = 8.40712894602482 | epot = -69.0921537380662 | etot = -48.4966725778446 +372000 ekin = 11.9337668267027 | erot = 8.59209712214833 | epot = -69.0225365257837 | etot = -48.4966725769327 +373000 ekin = 11.7268114357708 | erot = 8.81820188226925 | epot = -69.0416858944192 | etot = -48.4966725763792 +374000 ekin = 11.5751062922416 | erot = 9.08799140196931 | epot = -69.1597702703733 | etot = -48.4966725761623 +375000 ekin = 11.4816771194464 | erot = 9.40179119698654 | epot = -69.3801408929934 | etot = -48.4966725765605 +376000 ekin = 11.441524446261 | erot = 9.75725267435531 | epot = -69.6954496985913 | etot = -48.4966725779749 +377000 ekin = 11.4364317356708 | erot = 10.1487019288236 | epot = -70.0818062452136 | etot = -48.4966725807192 +378000 ekin = 11.4326847178226 | erot = 10.5666289070243 | epot = -70.4959862088629 | etot = -48.496672584016 +379000 ekin = 11.3879261245005 | erot = 10.9960382478638 | epot = -70.8806369609932 | etot = -48.4966725886289 +380000 ekin = 11.2500883026257 | erot = 11.4211944009614 | epot = -71.1679552963687 | etot = -48.4966725927816 +381000 ekin = 10.972692122943 | erot = 11.826929103362 | epot = -71.2962938220293 | etot = -48.4966725957243 +382000 ekin = 10.52816021539 | erot = 12.1993149200452 | epot = -71.2241477321915 | etot = -48.4966725967563 +383000 ekin = 9.91669157180962 | erot = 12.5275908716532 | epot = -70.9409550387057 | etot = -48.4966725952429 +384000 ekin = 9.1730149286383 | erot = 12.8043890136506 | epot = -70.47407653408 | etot = -48.4966725917911 +385000 ekin = 8.36601181966598 | erot = 13.0251847436255 | epot = -69.8878691486834 | etot = -48.4966725853919 +386000 ekin = 7.59336935509946 | erot = 13.1937587055527 | epot = -69.2838006385302 | etot = -48.496672577878 +387000 ekin = 6.96355937778721 | erot = 13.3174316291766 | epot = -68.7776635784506 | etot = -48.4966725714869 +388000 ekin = 6.56667711261966 | erot = 13.4028350179168 | epot = -68.4661846989115 | etot = -48.4966725683751 +389000 ekin = 6.4452691147135 | erot = 13.4523416306507 | epot = -68.3942833609254 | etot = -48.4966726155612 +390000 ekin = 6.40022004920912 | erot = 13.5413190040259 | epot = -68.4382116193753 | etot = -48.4966725661403 +391000 ekin = 6.74670657784131 | erot = 13.6308036790081 | epot = -68.8741828739401 | etot = -48.4966726170907 +392000 ekin = 7.2705391073813 | erot = 13.5318497226518 | epot = -69.2990614444314 | etot = -48.4966726143983 +393000 ekin = 7.84211066748368 | erot = 13.3471669898704 | epot = -69.685950275308 | etot = -48.4966726179539 +394000 ekin = 8.41137168862949 | erot = 13.0851416289779 | epot = -69.9931859369659 | etot = -48.4966726193585 +395000 ekin = 8.94777378647123 | erot = 12.7509585841161 | epot = -70.1954049894802 | etot = -48.4966726188928 +396000 ekin = 9.44412388892699 | erot = 12.3562529221245 | epot = -70.2970494281421 | etot = -48.4966726170906 +397000 ekin = 9.91050995592809 | erot = 11.9175382863765 | epot = -70.3247208568255 | etot = -48.4966726145209 +398000 ekin = 10.3672265667405 | erot = 11.4545225019134 | epot = -70.3184216802706 | etot = -48.4966726116167 +399000 ekin = 10.8377881060969 | erot = 10.9888166293374 | epot = -70.3232773445268 | etot = -48.4966726090925 +400000 ekin = 11.3412083655784 | erot = 10.5421455765191 | epot = -70.3800265494431 | etot = -48.4966726073456 +401000 ekin = 11.8856989725166 | erot = 10.1353050509382 | epot = -70.5176766301186 | etot = -48.4966726066638 +402000 ekin = 12.4648693384578 | erot = 9.78704273787232 | epot = -70.7485846834432 | etot = -48.4966726071131 +403000 ekin = 13.0574032172325 | erot = 9.5128760737579 | epot = -71.0669518996327 | etot = -48.4966726086423 +404000 ekin = 13.62915634253 | erot = 9.32384163730287 | epot = -71.4496705902163 | etot = -48.4966726103835 +405000 ekin = 14.1398204789976 | erot = 9.22499609598332 | epot = -71.8614891889854 | etot = -48.4966726140045 +406000 ekin = 14.5379075449307 | erot = 9.214739936244 | epot = -72.2493200997808 | etot = -48.4966726186061 +407000 ekin = 14.7678000074139 | erot = 9.28285845908595 | epot = -72.5473310902443 | etot = -48.4966726237445 +408000 ekin = 14.7748392328133 | erot = 9.41288741277312 | epot = -72.6843992736487 | etot = -48.4966726280623 +409000 ekin = 14.5211191200334 | erot = 9.58494933065888 | epot = -72.6027410803731 | etot = -48.4966726296808 +410000 ekin = 14.0080722078323 | erot = 9.780506516484 | epot = -72.2852513516104 | etot = -48.4966726272942 +411000 ekin = 13.2885633490821 | erot = 9.98745844074488 | epot = -71.7726944110176 | etot = -48.4966726211907 +412000 ekin = 12.4602105802628 | erot = 10.2020245096471 | epot = -71.1589077031306 | etot = -48.4966726132206 +413000 ekin = 11.6411968847745 | erot = 10.4265056500176 | epot = -70.5643751405642 | etot = -48.4966726057721 +414000 ekin = 10.9403488034793 | erot = 10.6647067440041 | epot = -70.1017281481897 | etot = -48.4966726007063 +415000 ekin = 10.4337835958954 | erot = 10.9176175688985 | epot = -69.8480737636843 | etot = -48.4966725988903 +416000 ekin = 10.1537726116244 | erot = 11.1808649833009 | epot = -69.8313101952265 | etot = -48.4966726003011 +417000 ekin = 10.0887098231028 | erot = 11.4440532452132 | epot = -70.0294356728343 | etot = -48.4966726045183 +418000 ekin = 10.1900748296408 | erot = 11.6914864860004 | epot = -70.3782339258458 | etot = -48.4966726102046 +419000 ekin = 10.3882021396926 | erot = 11.9042621356366 | epot = -70.7891368916753 | etot = -48.4966726163462 +420000 ekin = 10.6068294649483 | erot = 12.0629207258313 | epot = -71.1664228124895 | etot = -48.4966726217099 +421000 ekin = 10.7783620216856 | erot = 12.1507790873647 | epot = -71.4258137343316 | etot = -48.4966726252813 +422000 ekin = 10.8559244969741 | erot = 12.157227583968 | epot = -71.5098247075273 | etot = -48.4966726265852 +423000 ekin = 10.8187145658756 | erot = 12.0798940410381 | epot = -71.3952812326911 | etot = -48.4966726257774 +424000 ekin = 10.6702271597672 | erot = 11.9248162769271 | epot = -71.0917160600862 | etot = -48.4966726233918 +425000 ekin = 10.432682376079 | erot = 11.7046834731879 | epot = -70.634038469227 | etot = -48.49667261996 +426000 ekin = 10.1418512279923 | erot = 11.4360680199872 | epot = -70.0745918638435 | etot = -48.4966726158641 +427000 ekin = 9.84290131620358 | erot = 11.1364780215289 | epot = -69.4760519492654 | etot = -48.4966726115329 +428000 ekin = 9.58662756132271 | erot = 10.8219607622248 | epot = -68.9052609309321 | etot = -48.4966726073846 +429000 ekin = 9.42385367701729 | erot = 10.5054247282245 | epot = -68.425951009597 | etot = -48.4966726043552 +430000 ekin = 9.39326971066484 | erot = 10.1945970633525 | epot = -68.0845393772879 | etot = -48.4966726032706 +431000 ekin = 9.51026104609048 | erot = 9.89118956778029 | epot = -67.8981232184479 | etot = -48.4966726045772 +432000 ekin = 9.76020464993469 | erot = 9.59158522244582 | epot = -67.8484624803373 | etot = -48.4966726079568 +433000 ekin = 10.1011132166032 | erot = 9.28935747992221 | epot = -67.8871433087259 | etot = -48.4966726122005 +434000 ekin = 10.4772946453592 | erot = 8.97915707057065 | epot = -67.953124331572 | etot = -48.4966726156421 +435000 ekin = 10.8390965471279 | erot = 8.66047090163762 | epot = -67.9962400658339 | etot = -48.4966726170684 +436000 ekin = 11.1581846565891 | erot = 8.3392707492989 | epot = -67.9941280217496 | etot = -48.4966726158617 +437000 ekin = 11.4322684558167 | erot = 8.02673002727517 | epot = -67.9556710974744 | etot = -48.4966726143825 +438000 ekin = 11.667172080674 | erot = 7.73476573347702 | epot = -67.8986104279902 | etot = -48.4966726138391 +439000 ekin = 11.8579368223507 | erot = 7.47155579534428 | epot = -67.8261652326396 | etot = -48.4966726149446 +440000 ekin = 11.9818235336974 | erot = 7.23965689696261 | epot = -67.7181530477202 | etot = -48.4966726170602 +441000 ekin = 12.0063643091956 | erot = 7.03716778990077 | epot = -67.5402047178279 | etot = -48.4966726187316 +442000 ekin = 11.9008309355903 | erot = 6.85995053951222 | epot = -67.2574540950028 | etot = -48.4966726199003 +443000 ekin = 11.6372457710069 | erot = 6.70222774768632 | epot = -66.8361461367792 | etot = -48.496672618086 +444000 ekin = 11.2404935703067 | erot = 6.56274006493714 | epot = -66.2999062491787 | etot = -48.4966726139348 +445000 ekin = 10.7717210496791 | erot = 6.44292159848536 | epot = -65.7113152554569 | etot = -48.4966726072924 +446000 ekin = 10.3146345399971 | erot = 6.34495994126715 | epot = -65.1562670843461 | etot = -48.4966726030818 +447000 ekin = 9.93895886679998 | erot = 6.27103072197052 | epot = -64.7066621875731 | etot = -48.4966725988026 +448000 ekin = 9.70550645608578 | erot = 6.22337425450189 | epot = -64.4255533068205 | etot = -48.4966725962328 +449000 ekin = 9.65303357368844 | erot = 6.20344657438156 | epot = -64.3531527440187 | etot = -48.4966725959487 +450000 ekin = 9.78741215229977 | erot = 6.2110055622371 | epot = -64.4950903141346 | etot = -48.4966725995977 +451000 ekin = 10.0726697695314 | erot = 6.24121610507662 | epot = -64.8105584783937 | etot = -48.4966726037857 +452000 ekin = 10.4498627201613 | erot = 6.28789558017872 | epot = -65.2344309085489 | etot = -48.4966726082089 +453000 ekin = 10.8573529820916 | erot = 6.34427199361566 | epot = -65.6982975880137 | etot = -48.4966726123064 +454000 ekin = 11.2383729595004 | erot = 6.40217211179823 | epot = -66.1372176874595 | etot = -48.4966726161609 +455000 ekin = 11.5411597564324 | erot = 6.45158842061081 | epot = -66.4894207971864 | etot = -48.4966726201432 +456000 ekin = 11.7145965069649 | erot = 6.4809593201101 | epot = -66.6922284512886 | etot = -48.4966726242136 +457000 ekin = 11.7080889257685 | erot = 6.4790494806095 | epot = -66.6838110338662 | etot = -48.4966726274882 +458000 ekin = 11.4817974385095 | erot = 6.43838338687774 | epot = -66.4168534538014 | etot = -48.4966726284142 +459000 ekin = 11.0260461729846 | erot = 6.35890594746662 | epot = -65.8816247459421 | etot = -48.4966726254909 +460000 ekin = 10.3811213891568 | erot = 6.25005112058627 | epot = -65.1278451279094 | etot = -48.4966726181663 +461000 ekin = 9.645004007251 | erot = 6.13001722353708 | epot = -64.2716938384256 | etot = -48.4966726076375 +462000 ekin = 8.96155334211992 | erot = 6.02325653342169 | epot = -63.4814824659819 | etot = -48.4966725904403 +463000 ekin = 8.49356022965856 | erot = 5.96064229272574 | epot = -62.9508751084221 | etot = -48.4966725860378 +464000 ekin = 8.31098322700801 | erot = 5.95399558727495 | epot = -62.7616514011101 | etot = -48.4966725868272 +465000 ekin = 8.41527289817271 | erot = 6.00555163247446 | epot = -62.9174971228056 | etot = -48.4966725921584 +466000 ekin = 8.74071951180857 | erot = 6.10745202461889 | epot = -63.3448441360501 | etot = -48.4966725996226 +467000 ekin = 8.8864065486669 | erot = 6.32601497544667 | epot = -63.7090940528194 | etot = -48.4966725287058 +468000 ekin = 9.07505160348781 | erot = 6.75512448014557 | epot = -64.3268486409024 | etot = -48.496672557269 +469000 ekin = 9.43618930734023 | erot = 6.98018590412308 | epot = -64.9130477258384 | etot = -48.4966725143751 +470000 ekin = 9.53891928920126 | erot = 7.05614003958624 | epot = -65.091731842129 | etot = -48.4966725133415 +471000 ekin = 9.47129866753448 | erot = 7.09012582281433 | epot = -65.0580969997056 | etot = -48.4966725093568 +472000 ekin = 9.2921903929762 | erot = 7.08038845065489 | epot = -64.8692513475735 | etot = -48.4966725039424 +473000 ekin = 9.07859106352921 | erot = 7.03223766268143 | epot = -64.6075012244862 | etot = -48.4966724982756 +474000 ekin = 8.90859119080075 | erot = 6.95657374548138 | epot = -64.3618374293708 | etot = -48.4966724930887 +475000 ekin = 8.85085237799473 | erot = 6.86788557833288 | epot = -64.2154104452115 | etot = -48.4966724888839 +476000 ekin = 8.95844704218284 | erot = 6.78173938273948 | epot = -64.2368589109303 | etot = -48.496672486008 +477000 ekin = 9.2644564286688 | erot = 6.71235576621399 | epot = -64.4734846831893 | etot = -48.4966724883065 +478000 ekin = 9.75673758778777 | erot = 6.67310243752362 | epot = -64.9265125144516 | etot = -48.4966724891402 +479000 ekin = 10.4083719413681 | erot = 6.67104131555415 | epot = -65.5760857487059 | etot = -48.4966724917836 +480000 ekin = 11.178638769262 | erot = 6.70609770630459 | epot = -66.3814089720533 | etot = -48.4966724964866 +481000 ekin = 11.955017983466 | erot = 6.7757371292224 | epot = -67.22742764226 | etot = -48.4966725295717 +482000 ekin = 12.1969877155843 | erot = 6.9718210159753 | epot = -67.665481132394 | etot = -48.4966724008345 +483000 ekin = 12.8315687002499 | erot = 7.27453378452712 | epot = -68.6027750199974 | etot = -48.4966725352203 +484000 ekin = 13.1379089548664 | erot = 7.35121017886252 | epot = -68.9857915492807 | etot = -48.4966724155518 +485000 ekin = 13.1455744815507 | erot = 7.3913203100864 | epot = -69.033567208332 | etot = -48.4966724166949 +486000 ekin = 12.8847677060002 | erot = 7.41820327753848 | epot = -68.7996433974538 | etot = -48.4966724139151 +487000 ekin = 12.3995023295787 | erot = 7.43730294201701 | epot = -68.3334776794578 | etot = -48.4966724078621 +488000 ekin = 11.7801246298361 | erot = 7.45872842910054 | epot = -67.7355254588077 | etot = -48.496672399871 +489000 ekin = 11.1454971167096 | erot = 7.49387389625014 | epot = -67.1360434047318 | etot = -48.4966723917721 +490000 ekin = 10.6174118656957 | erot = 7.55177149144182 | epot = -66.6658557429297 | etot = -48.4966723857921 +491000 ekin = 10.2893788237472 | erot = 7.63548116164754 | epot = -66.421532369588 | etot = -48.4966723841933 +492000 ekin = 10.1956274376079 | erot = 7.73922358370761 | epot = -66.4315234096592 | etot = -48.4966723883437 +493000 ekin = 10.2924671649501 | erot = 7.84793186663804 | epot = -66.6370714291378 | etot = -48.4966723975496 +494000 ekin = 10.4668249564047 | erot = 7.94111684625574 | epot = -66.9046142110857 | etot = -48.4966724084252 +495000 ekin = 10.5791383441902 | erot = 8.00124026343994 | epot = -67.0770510235029 | etot = -48.4966724158728 +496000 ekin = 10.5277635544026 | erot = 8.02342438970481 | epot = -67.0478603599964 | etot = -48.496672415889 +497000 ekin = 10.3008638581338 | erot = 8.02081822152689 | epot = -66.8183544878886 | etot = -48.496672408228 +498000 ekin = 9.98303008285126 | erot = 8.02168645223716 | epot = -66.5013889316258 | etot = -48.4966723965374 +499000 ekin = 9.71342589188279 | erot = 8.05962720415388 | epot = -66.2697254819054 | etot = -48.4966723858687 +500000 ekin = 9.62351689111993 | erot = 8.16244515238151 | epot = -66.2826344234889 | etot = -48.4966723799875 +501000 ekin = 9.78787333396133 | erot = 8.34447303671244 | epot = -66.6290187508761 | etot = -48.4966723802023 +502000 ekin = 10.2050108702547 | erot = 8.6037048525824 | epot = -67.3053881086344 | etot = -48.4966723857973 +503000 ekin = 10.8051989674815 | erot = 8.92246829122841 | epot = -68.2243396539195 | etot = -48.4966723952096 +504000 ekin = 11.4710453970551 | erot = 9.26984220622738 | epot = -69.2375600102568 | etot = -48.4966724069743 +505000 ekin = 12.0583532743051 | erot = 9.60506055563649 | epot = -70.1600862495841 | etot = -48.4966724196425 +506000 ekin = 12.4169616299833 | erot = 9.88273601247277 | epot = -70.796370073167 | etot = -48.4966724307109 +507000 ekin = 12.4225762032897 | erot = 10.0614429671731 | epot = -70.9806916066885 | etot = -48.4966724362257 +508000 ekin = 12.0224546478147 | erot = 10.1150484290289 | epot = -70.634175509719 | etot = -48.4966724328754 +509000 ekin = 11.2713256108322 | erot = 10.0417150355121 | epot = -69.8097130672669 | etot = -48.4966724209226 +510000 ekin = 10.3259224264659 | erot = 9.86440101433983 | epot = -68.6869958452246 | etot = -48.4966724044189 +511000 ekin = 9.39566767794845 | erot = 9.62224126640847 | epot = -67.5145813329448 | etot = -48.4966723885879 +512000 ekin = 8.67739606863532 | erot = 9.3582345202646 | epot = -66.5323029667131 | etot = -48.4966723778132 +513000 ekin = 8.30173505002016 | erot = 9.10874451686367 | epot = -65.907151940734 | etot = -48.4966723738502 +514000 ekin = 8.31133758542276 | erot = 8.90213046048018 | epot = -65.7101404213344 | etot = -48.4966723754314 +515000 ekin = 8.65105183703162 | erot = 8.75142823022383 | epot = -65.8991524514168 | etot = -48.4966723841614 +516000 ekin = 9.19545504802738 | erot = 8.6502059078921 | epot = -66.3423333511625 | etot = -48.496672395243 +517000 ekin = 9.7894801348344 | erot = 8.58459334665713 | epot = -66.8707458886812 | etot = -48.4966724071896 +518000 ekin = 10.2719405203476 | erot = 8.53610767676887 | epot = -67.3047206152534 | etot = -48.496672418137 +519000 ekin = 10.503561904012 | erot = 8.48509741611018 | epot = -67.4853317484724 | etot = -48.4966724283503 +520000 ekin = 10.3837804905294 | erot = 8.41855293461474 | epot = -67.2990058538689 | etot = -48.4966724287248 +521000 ekin = 9.91971480318631 | erot = 8.33012920358482 | epot = -66.7465164260311 | etot = -48.4966724192599 +522000 ekin = 9.25580910208737 | erot = 8.22471517243627 | epot = -65.9771966778249 | etot = -48.4966724033013 +523000 ekin = 8.61677254374638 | erot = 8.11873116214327 | epot = -65.2321760933171 | etot = -48.4966723874275 +524000 ekin = 8.22312599625895 | erot = 8.03533827060582 | epot = -64.7551366426722 | etot = -48.4966723758074 +525000 ekin = 8.23096919100507 | erot = 7.99952905911197 | epot = -64.7271706204061 | etot = -48.4966723702891 +526000 ekin = 8.70541343274283 | erot = 8.03327780735268 | epot = -65.2353636116848 | etot = -48.4966723715893 +527000 ekin = 9.61054447390767 | erot = 8.14859195675917 | epot = -66.2558088113888 | etot = -48.496672380722 +528000 ekin = 10.8064190210713 | erot = 8.34203048709499 | epot = -67.6451219043045 | etot = -48.4966723961382 +529000 ekin = 12.074894702288 | erot = 8.593011410005 | epot = -69.164578526047 | etot = -48.496672413754 +530000 ekin = 13.177289905511 | erot = 8.86731230206088 | epot = -70.5412746358855 | etot = -48.4966724283136 +531000 ekin = 13.9222479331122 | erot = 9.12596646770331 | epot = -71.5448868368323 | etot = -48.4966724360168 +532000 ekin = 14.2109040111186 | erot = 9.33621159855988 | epot = -72.0437880461509 | etot = -48.4966724364724 +533000 ekin = 14.03934960496 | erot = 9.47948522973857 | epot = -72.0155072660371 | etot = -48.4966724313386 +534000 ekin = 13.4765937111696 | erot = 9.55437050364981 | epot = -71.5276366365961 | etot = -48.4966724217767 +535000 ekin = 12.6476855099239 | erot = 9.57521298729339 | epot = -70.719570906088 | etot = -48.4966724088707 +536000 ekin = 11.7187499511252 | erot = 9.56662150347728 | epot = -69.782043849765 | etot = -48.4966723951626 +537000 ekin = 10.8667161280631 | erot = 9.55558575452886 | epot = -68.9189742663218 | etot = -48.4966723837298 +538000 ekin = 10.2407642555984 | erot = 9.56460479407725 | epot = -68.3020414264008 | etot = -48.4966723767251 +539000 ekin = 9.93256310304282 | erot = 9.60813474980997 | epot = -68.0373702277795 | etot = -48.4966723749267 +540000 ekin = 9.96635059453905 | erot = 9.69366995175983 | epot = -68.1566929214946 | etot = -48.4966723751957 +541000 ekin = 10.3033434565407 | erot = 9.8245277345196 | epot = -68.6245435736411 | etot = -48.4966723825808 +542000 ekin = 10.8374546470991 | erot = 9.99210203730023 | epot = -69.3262290764191 | etot = -48.4966723920197 +543000 ekin = 11.4320363085197 | erot = 10.1839460986223 | epot = -70.112654808752 | etot = -48.49667240161 +544000 ekin = 11.9481549487224 | erot = 10.3868550357396 | epot = -70.8316823940766 | etot = -48.4966724096146 +545000 ekin = 12.2696023021453 | erot = 10.5892508891687 | epot = -71.355525606049 | etot = -48.496672414735 +546000 ekin = 12.3217483706317 | erot = 10.7831241362942 | epot = -71.6015449232215 | etot = -48.4966724162956 +547000 ekin = 12.081509089866 | erot = 10.9652333442778 | epot = -71.5434148484535 | etot = -48.4966724143097 +548000 ekin = 11.5772594483449 | erot = 11.1370572249196 | epot = -71.2109890828336 | etot = -48.4966724095691 +549000 ekin = 10.8796146423279 | erot = 11.302741530119 | epot = -70.6790285756037 | etot = -48.4966724031568 +550000 ekin = 10.0861650600912 | erot = 11.4673420616849 | epot = -70.0501795180752 | etot = -48.4966723962991 +551000 ekin = 9.30420856259773 | erot = 11.634606251307 | epot = -69.4354872039898 | etot = -48.496672390085 +552000 ekin = 8.63456852526814 | erot = 11.8051739021451 | epot = -68.9364148128166 | etot = -48.4966723854034 +553000 ekin = 8.15765857157046 | erot = 11.9755314527545 | epot = -68.6298624072797 | etot = -48.4966723829548 +554000 ekin = 7.92204387539979 | erot = 12.1379035109624 | epot = -68.5566197695225 | etot = -48.4966723831603 +555000 ekin = 7.93668594973216 | erot = 12.2813102396174 | epot = -68.7146685753788 | etot = -48.4966723860292 +556000 ekin = 8.16908147835047 | erot = 12.3937793343126 | epot = -69.059533203634 | etot = -48.4966723909709 +557000 ekin = 8.55144497224257 | erot = 12.4654791728174 | epot = -69.5135965419306 | etot = -48.4966723968706 +558000 ekin = 8.99506879129248 | erot = 12.4919043884456 | epot = -69.9836455820569 | etot = -48.4966724023188 +559000 ekin = 9.40988612193456 | erot = 12.4759637500203 | epot = -70.3825222780999 | etot = -48.4966724061451 +560000 ekin = 9.72239125486885 | erot = 12.4279361390898 | epot = -70.6469998019808 | etot = -48.4966724080221 +561000 ekin = 9.88412985930847 | erot = 12.3629252843479 | epot = -70.7437275520998 | etot = -48.4966724084435 +562000 ekin = 9.87014392585068 | erot = 12.2969140239501 | epot = -70.6637303577301 | etot = -48.4966724079293 +563000 ekin = 9.67269052976824 | erot = 12.2435461742289 | epot = -70.4129091123746 | etot = -48.4966724083774 +564000 ekin = 9.29561869654335 | erot = 12.2123745870678 | epot = -70.0046656891709 | etot = -48.4966724055598 +565000 ekin = 8.77967610188736 | erot = 12.2075615848959 | epot = -69.4839100879458 | etot = -48.4966724011626 +566000 ekin = 8.19459477305683 | erot = 12.2284388471579 | epot = -68.9197060161937 | etot = -48.4966723959789 +567000 ekin = 7.62573923576375 | erot = 12.2693533996009 | epot = -68.3917650267332 | etot = -48.4966723913686 +568000 ekin = 7.1540405418275 | erot = 12.3199400383551 | epot = -67.9706529686644 | etot = -48.4966723884818 +569000 ekin = 6.83717313923576 | erot = 12.3666389683348 | epot = -67.7004844953262 | etot = -48.4966723877556 +570000 ekin = 6.69956781471509 | erot = 12.395512588354 | epot = -67.5917527919448 | etot = -48.4966723888758 +571000 ekin = 6.73320809607387 | erot = 12.3955019362998 | epot = -67.6253824234367 | etot = -48.496672391063 +572000 ekin = 6.90669043395716 | erot = 12.3609011894105 | epot = -67.7642640154729 | etot = -48.4966723921052 +573000 ekin = 7.18429647827011 | erot = 12.2951299554893 | epot = -67.976098828917 | etot = -48.4966723951576 +574000 ekin = 7.52006639760762 | erot = 12.2050646486002 | epot = -68.2218034429552 | etot = -48.4966723967474 +575000 ekin = 7.87441000635079 | erot = 12.0985403158716 | epot = -68.4696227188286 | etot = -48.4966723966062 +576000 ekin = 8.23152231491051 | erot = 11.986305371123 | epot = -68.714500081168 | etot = -48.4966723951345 +577000 ekin = 8.59621090785601 | erot = 11.8802945474195 | epot = -68.9731778483469 | etot = -48.4966723930714 +578000 ekin = 8.98550446113749 | erot = 11.7917589254008 | epot = -69.2739357776107 | etot = -48.4966723910724 +579000 ekin = 9.42040764628024 | erot = 11.7296557360612 | epot = -69.6467357718763 | etot = -48.4966723895348 +580000 ekin = 9.92026928431491 | erot = 11.6994636247578 | epot = -70.1164052980429 | etot = -48.4966723889702 +581000 ekin = 10.4812356258575 | erot = 11.703677625259 | epot = -70.6815856415275 | etot = -48.496672390411 +582000 ekin = 11.0803741505447 | erot = 11.7381628956607 | epot = -71.3152094398488 | etot = -48.4966723936434 +583000 ekin = 11.6832905431688 | erot = 11.789805158158 | epot = -71.9697681008392 | etot = -48.4966723995124 +584000 ekin = 12.2265963016612 | erot = 11.8360805991666 | epot = -72.5593493091893 | etot = -48.4966724083615 +585000 ekin = 12.6146924453256 | erot = 11.8453302035176 | epot = -72.9566950678144 | etot = -48.4966724189713 +586000 ekin = 12.7381776542714 | erot = 11.7813880280281 | epot = -73.0162381105139 | etot = -48.4966724282144 +587000 ekin = 12.5064805858531 | erot = 11.6131474320443 | epot = -72.6163004503738 | etot = -48.4966724324764 +588000 ekin = 11.8864734315354 | erot = 11.3251009525692 | epot = -71.7082468122181 | etot = -48.4966724281136 +589000 ekin = 10.9473869135865 | erot = 10.9235098587313 | epot = -70.3675691878643 | etot = -48.4966724155465 +590000 ekin = 9.8603569687158 | erot = 10.4344934450019 | epot = -68.7915228117525 | etot = -48.4966723980348 +591000 ekin = 8.85631509729197 | erot = 9.89621562656566 | epot = -67.2492031047675 | etot = -48.4966723809099 +592000 ekin = 8.15513077390852 | erot = 9.34935781093818 | epot = -66.0011609547222 | etot = -48.4966723698755 +593000 ekin = 7.8886066686561 | erot = 8.82965609782248 | epot = -65.2149351345734 | etot = -48.4966723680948 +594000 ekin = 8.05760926838463 | erot = 8.36349649524626 | epot = -64.9177781380018 | etot = -48.4966723743709 +595000 ekin = 8.55177999820547 | erot = 7.96715997630488 | epot = -65.0156123582395 | etot = -48.4966723837292 +596000 ekin = 9.20240795646935 | erot = 7.64971555626626 | epot = -65.3487959079192 | etot = -48.4966723951836 +597000 ekin = 9.82563991120174 | erot = 7.41365255179059 | epot = -65.7359648663368 | etot = -48.4966724033444 +598000 ekin = 10.2831958981737 | erot = 7.25474571557566 | epot = -66.0346140228186 | etot = -48.4966724090693 +599000 ekin = 10.482354848241 | erot = 7.16384844604204 | epot = -66.1428757065455 | etot = -48.4966724122625 +600000 ekin = 10.3776559577961 | erot = 7.12899314640775 | epot = -66.003321516627 | etot = -48.4966724124232 +601000 ekin = 9.97447570398641 | erot = 7.13881295944498 | epot = -65.609961072411 | etot = -48.4966724089796 +602000 ekin = 9.33239148590697 | erot = 7.18604650079972 | epot = -65.0151103886242 | etot = -48.4966724019175 +603000 ekin = 8.56059728310519 | erot = 7.26939823178089 | epot = -64.3266679073028 | etot = -48.4966723924168 +604000 ekin = 7.79844425920136 | erot = 7.39226229323277 | epot = -63.687378935498 | etot = -48.4966723830639 +605000 ekin = 7.18334355706252 | erot = 7.5587573348131 | epot = -63.2387732679006 | etot = -48.4966723760249 +606000 ekin = 6.82339792277614 | erot = 7.77079572205225 | epot = -63.0908660164404 | etot = -48.496672371612 +607000 ekin = 6.78106761293196 | erot = 8.02640715105649 | epot = -63.304147135455 | etot = -48.4966723714665 +608000 ekin = 7.06650520941636 | erot = 8.31925929522833 | epot = -63.8824368788021 | etot = -48.4966723741574 +609000 ekin = 7.64869014778026 | erot = 8.6406373788116 | epot = -64.7859999055606 | etot = -48.4966723789688 +610000 ekin = 8.45880674199481 | erot = 8.97898134765573 | epot = -65.9344604773792 | etot = -48.4966723877287 +611000 ekin = 9.40012632079646 | erot = 9.32028280858585 | epot = -67.2170815245449 | etot = -48.4966723951626 +612000 ekin = 10.372486444167 | erot = 9.65110388606836 | epot = -68.520262733295 | etot = -48.4966724030596 +613000 ekin = 11.2738822446324 | erot = 9.95564408209938 | epot = -69.7261987373353 | etot = -48.4966724106034 +614000 ekin = 12.0134738011361 | erot = 10.2166935700791 | epot = -70.7268397869989 | etot = -48.4966724157837 +615000 ekin = 12.5325228236193 | erot = 10.4217069667446 | epot = -71.4509022073077 | etot = -48.4966724169438 +616000 ekin = 12.825829471173 | erot = 10.5664745452712 | epot = -71.8889764296329 | etot = -48.4966724131887 +617000 ekin = 12.9484167494881 | erot = 10.6576196900895 | epot = -72.1027088453135 | etot = -48.4966724057359 +618000 ekin = 12.9984754660186 | erot = 10.7112673341617 | epot = -72.2064151974673 | etot = -48.4966723972869 +619000 ekin = 13.0833633892504 | erot = 10.7483523556568 | epot = -72.3283881359066 | etot = -48.4966723909994 +620000 ekin = 13.2805224347085 | erot = 10.7880868966295 | epot = -72.5652817201818 | etot = -48.4966723888438 +621000 ekin = 13.6153158271335 | erot = 10.8424788949131 | epot = -72.954467112884 | etot = -48.4966723908374 +622000 ekin = 14.0617052046194 | erot = 10.9128304449266 | epot = -73.4712080456802 | etot = -48.4966723961342 +623000 ekin = 14.5562524524307 | erot = 10.9888554748175 | epot = -74.0417803306096 | etot = -48.4966724033615 +624000 ekin = 15.0184966480745 | erot = 11.0501520933759 | epot = -74.5653211520102 | etot = -48.4966724105598 +625000 ekin = 15.374006744184 | erot = 11.0719318061442 | epot = -74.9426109654702 | etot = -48.496672415142 +626000 ekin = 15.5799785500752 | erot = 11.0340258807614 | epot = -75.1106768463473 | etot = -48.4966724155108 +627000 ekin = 15.638740686841 | erot = 10.9274345484131 | epot = -75.0628476476207 | etot = -48.4966724123666 +628000 ekin = 15.5850466430001 | erot = 10.7544368612038 | epot = -74.8361559130623 | etot = -48.4966724088584 +629000 ekin = 15.4527585940654 | erot = 10.522207406829 | epot = -74.4716384083982 | etot = -48.4966724075037 +630000 ekin = 15.2487640712961 | erot = 10.2369904052399 | epot = -73.9824268848523 | etot = -48.4966724083164 +631000 ekin = 14.954630859851 | erot = 9.9035059260959 | epot = -73.3548091954574 | etot = -48.4966724095105 +632000 ekin = 14.5471297167831 | erot = 9.52778248753166 | epot = -72.5715846136179 | etot = -48.4966724093032 +633000 ekin = 14.0259983537531 | erot = 9.11935081543026 | epot = -71.6420215736341 | etot = -48.4966724044507 +634000 ekin = 13.434893448857 | erot = 8.69195919080616 | epot = -70.6235250390008 | etot = -48.4966723993376 +635000 ekin = 12.8248958276813 | erot = 8.26734491141948 | epot = -69.5889131330689 | etot = -48.4966723939681 +636000 ekin = 12.2634798859135 | erot = 7.86620866042701 | epot = -68.6263609335985 | etot = -48.496672387258 +637000 ekin = 11.8378305092479 | erot = 7.50870022727772 | epot = -67.8432031169467 | etot = -48.496672380421 +638000 ekin = 11.6379266195945 | erot = 7.21309192660197 | epot = -67.3476909220984 | etot = -48.496672375902 +639000 ekin = 11.7309756692676 | erot = 6.9935850958859 | epot = -67.2212331387219 | etot = -48.4966723735684 +640000 ekin = 12.1483860993111 | erot = 6.85513197124742 | epot = -67.5001904465738 | etot = -48.4966723760153 +641000 ekin = 12.8580389630882 | erot = 6.79197676462279 | epot = -68.1466881105606 | etot = -48.4966723828496 +642000 ekin = 13.767624186513 | erot = 6.78663459553832 | epot = -69.0509311760037 | etot = -48.4966723939524 +643000 ekin = 14.7311148046468 | erot = 6.81269225388644 | epot = -70.0404794653527 | etot = -48.4966724068195 +644000 ekin = 15.5770857379193 | erot = 6.83998967566507 | epot = -70.9137478318837 | etot = -48.4966724182993 +645000 ekin = 16.1508405484789 | erot = 6.84150218311769 | epot = -71.4890151570364 | etot = -48.4966724254398 +646000 ekin = 16.3517339376772 | erot = 6.79972807946899 | epot = -71.6481344439803 | etot = -48.4966724268342 +647000 ekin = 16.1521813974457 | erot = 6.71011075270204 | epot = -71.3589645730051 | etot = -48.4966724228573 +648000 ekin = 15.5941452914098 | erot = 6.58036041645482 | epot = -70.6711781230536 | etot = -48.496672415189 +649000 ekin = 14.7689091850159 | erot = 6.42695236567124 | epot = -69.6925339566958 | etot = -48.4966724060086 +650000 ekin = 13.7897851521548 | erot = 6.27009414201309 | epot = -68.5565516914091 | etot = -48.4966723972413 +651000 ekin = 12.7827854663786 | erot = 6.12965793177462 | epot = -67.409115783844 | etot = -48.4966723856907 +652000 ekin = 11.8480628892552 | erot = 6.02011822002166 | epot = -66.3648534921166 | etot = -48.4966723828397 +653000 ekin = 11.0202985972919 | erot = 5.94865375220468 | epot = -65.465624731493 | etot = -48.4966723819965 +654000 ekin = 10.3091031180503 | erot = 5.91728137261365 | epot = -64.7230568731607 | etot = -48.4966723824968 +655000 ekin = 9.70839056864199 | erot = 5.92392072345228 | epot = -64.1289836756226 | etot = -48.4966723835284 +656000 ekin = 9.20726106546127 | erot = 5.96375787147846 | epot = -63.6676913212765 | etot = -48.4966723843368 +657000 ekin = 8.80019228929313 | erot = 6.03073521932157 | epot = -63.3275998929669 | etot = -48.4966723843521 +658000 ekin = 8.49429330435421 | erot = 6.11901386846824 | epot = -63.1099795561543 | etot = -48.4966723833319 +659000 ekin = 8.31163970837388 | erot = 6.22415392584487 | epot = -63.0324660157173 | etot = -48.4966723814985 +660000 ekin = 8.2857168726607 | erot = 6.34359481939331 | epot = -63.1259840714867 | etot = -48.4966723794327 +661000 ekin = 8.45063623879217 | erot = 6.47625697344822 | epot = -63.4235655907463 | etot = -48.4966723785059 +662000 ekin = 8.82527447336867 | erot = 6.62126989852133 | epot = -63.9432167515224 | etot = -48.4966723796324 +663000 ekin = 9.37687400888537 | erot = 6.77176565493101 | epot = -64.6453120552966 | etot = -48.4966723914803 +664000 ekin = 10.0161883293663 | erot = 6.9167347170585 | epot = -65.4295954441715 | etot = -48.4966723977466 +665000 ekin = 10.6568075639073 | erot = 7.05202630068255 | epot = -66.2055062687951 | etot = -48.4966724042053 +666000 ekin = 11.2095129989439 | erot = 7.17560031612115 | epot = -66.8817857236717 | etot = -48.4966724086066 +667000 ekin = 11.6073208200519 | erot = 7.28956566879928 | epot = -67.3935588983753 | etot = -48.4966724095241 +668000 ekin = 11.8262434819787 | erot = 7.40047545934628 | epot = -67.7233913482482 | etot = -48.4966724069232 +669000 ekin = 11.8877773973786 | erot = 7.51673035650595 | epot = -67.9011801561976 | etot = -48.4966724023131 +670000 ekin = 11.8402449207958 | erot = 7.64485197463754 | epot = -67.9817692948627 | etot = -48.4966723994295 +671000 ekin = 11.7215972610062 | erot = 7.78648852076395 | epot = -68.0047581793401 | etot = -48.49667239757 +672000 ekin = 11.5567362169503 | erot = 7.94128453336362 | epot = -67.9946931468371 | etot = -48.4966723965231 +673000 ekin = 11.3570416456716 | erot = 8.10916533388291 | epot = -67.9628793756527 | etot = -48.4966723960982 +674000 ekin = 11.1259919204572 | erot = 8.29215560394995 | epot = -67.9148199188207 | etot = -48.4966723944136 +675000 ekin = 10.8743945882945 | erot = 8.49470509397004 | epot = -67.8657720761146 | etot = -48.49667239385 +676000 ekin = 10.6087709731309 | erot = 8.72185603056474 | epot = -67.8272993965002 | etot = -48.4966723928045 +677000 ekin = 10.3411925528822 | erot = 8.97814779631624 | epot = -67.8160127410913 | etot = -48.4966723918928 +678000 ekin = 10.0860835583249 | erot = 9.26516881807783 | epot = -67.8479247680228 | etot = -48.4966723916201 +679000 ekin = 9.85460690263328 | erot = 9.57959119584002 | epot = -67.9308704906876 | etot = -48.4966723922143 +680000 ekin = 9.65193484596328 | erot = 9.91222749431411 | epot = -68.0608347338678 | etot = -48.4966723935904 +681000 ekin = 9.4777867402786 | erot = 10.2481668374404 | epot = -68.2226259731627 | etot = -48.4966723954437 +682000 ekin = 9.32915693377952 | erot = 10.5680491155029 | epot = -68.3938784466551 | etot = -48.4966723973727 +683000 ekin = 9.20359209967432 | erot = 10.8502901107227 | epot = -68.5505546094478 | etot = -48.4966723990507 +684000 ekin = 9.10057910407447 | erot = 11.0738485406611 | epot = -68.6711000473925 | etot = -48.4966724026569 +685000 ekin = 9.00949165129753 | erot = 11.2173796936166 | epot = -68.7235437496512 | etot = -48.4966724047371 +686000 ekin = 8.91345829616017 | erot = 11.2659265088162 | epot = -68.6760572116703 | etot = -48.4966724066939 +687000 ekin = 8.79289020081684 | erot = 11.2146418431984 | epot = -68.5042044522316 | etot = -48.4966724082164 +688000 ekin = 8.62699585205897 | erot = 11.0687535113927 | epot = -68.1924217719271 | etot = -48.4966724084754 +689000 ekin = 8.40629613751591 | erot = 10.8436392124157 | epot = -67.7466077562959 | etot = -48.4966724063643 +690000 ekin = 8.14912332610223 | erot = 10.5636669230698 | epot = -67.2094626503497 | etot = -48.4966724011776 +691000 ekin = 7.91246650766668 | erot = 10.2598630021587 | epot = -66.6690019031974 | etot = -48.496672393372 +692000 ekin = 7.7864973239644 | erot = 9.96636747428024 | epot = -66.2495371831641 | etot = -48.4966723849195 +693000 ekin = 7.86849983021928 | erot = 9.7157177975428 | epot = -66.0808900065901 | etot = -48.496672378828 +694000 ekin = 8.22337408804674 | erot = 9.53345750718098 | epot = -66.2535039731099 | etot = -48.4966723778822 +695000 ekin = 8.84810602165013 | erot = 9.43320257958283 | epot = -66.7779809844792 | etot = -48.4966723832463 +696000 ekin = 9.65887172621348 | erot = 9.41372191398151 | epot = -67.5692660339737 | etot = -48.4966723937787 +697000 ekin = 10.5087480397169 | erot = 9.45932512238858 | epot = -68.4647455686608 | etot = -48.4966724065554 +698000 ekin = 11.2285190596257 | erot = 9.54380480099791 | epot = -69.2689962786402 | etot = -48.4966724180166 +699000 ekin = 11.6741833073371 | erot = 9.63725123869461 | epot = -69.8081069711249 | etot = -48.4966724250932 +700000 ekin = 11.7654350678547 | erot = 9.71395728282058 | epot = -69.976064776722 | etot = -48.4966724260467 +701000 ekin = 11.5047049791839 | erot = 9.75894077513181 | epot = -69.7603181752444 | etot = -48.4966724209286 +702000 ekin = 10.9724403691924 | erot = 9.77075075389209 | epot = -69.2398635346446 | etot = -48.4966724115602 +703000 ekin = 10.3024076281298 | erot = 9.75981202354562 | epot = -68.5588920524018 | etot = -48.4966724007264 +704000 ekin = 9.64337665059165 | erot = 9.74344885685364 | epot = -67.8834978991357 | etot = -48.4966723916904 +705000 ekin = 9.11795255237604 | erot = 9.73742730827394 | epot = -67.3520522458547 | etot = -48.4966723852047 +706000 ekin = 8.8126363961415 | erot = 9.75421899371362 | epot = -67.0635277715381 | etot = -48.4966723816829 +707000 ekin = 8.77338019637888 | erot = 9.80175401579289 | epot = -67.0718065928509 | etot = -48.4966723806791 +708000 ekin = 9.01138622873006 | erot = 9.88360177688334 | epot = -67.3916603870485 | etot = -48.4966723814351 +709000 ekin = 9.507479880512 | erot = 9.99905419025802 | epot = -68.0032064567145 | etot = -48.4966723859444 +710000 ekin = 10.2098084036322 | erot = 10.1416258359394 | epot = -68.8481066302707 | etot = -48.4966723906991 +711000 ekin = 11.0523389502551 | erot = 10.2998854259334 | epot = -69.8488967730332 | etot = -48.4966723968448 +712000 ekin = 11.9521069749276 | erot = 10.4562138307596 | epot = -70.9049932107033 | etot = -48.4966724050161 +713000 ekin = 12.815046543433 | erot = 10.5882970355821 | epot = -71.9000159916048 | etot = -48.4966724125897 +714000 ekin = 13.5573027727324 | erot = 10.6741841242495 | epot = -72.728159315078 | etot = -48.4966724180961 +715000 ekin = 14.1179857011503 | erot = 10.6957124390567 | epot = -73.3103705611375 | etot = -48.4966724209306 +716000 ekin = 14.4699787528586 | erot = 10.6432681552738 | epot = -73.6099193281367 | etot = -48.4966724200043 +717000 ekin = 14.6304817623995 | erot = 10.5193699656725 | epot = -73.6465241440422 | etot = -48.4966724159702 +718000 ekin = 14.6433398088089 | erot = 10.3369378985737 | epot = -73.4769501198252 | etot = -48.4966724124426 +719000 ekin = 14.5613025266252 | erot = 10.1163044955734 | epot = -73.1742794291502 | etot = -48.4966724069517 +720000 ekin = 14.4440802768632 | erot = 9.88263320897859 | epot = -72.8233858888948 | etot = -48.496672403053 +721000 ekin = 14.3266924859882 | erot = 9.66028301159175 | epot = -72.4836478992629 | etot = -48.496672401683 +722000 ekin = 14.2082139496557 | erot = 9.46998100592359 | epot = -72.1748673584334 | etot = -48.496672402854 +723000 ekin = 14.0535356857718 | erot = 9.32739231104943 | epot = -71.8776004024297 | etot = -48.4966724056085 +724000 ekin = 13.8083025949352 | erot = 9.2428855238673 | epot = -71.5478605272106 | etot = -48.4966724084081 +725000 ekin = 13.4217406282447 | erot = 9.22217939716601 | epot = -71.1405924351186 | etot = -48.4966724097079 +726000 ekin = 12.8688682438372 | erot = 9.26761054150398 | epot = -70.6331511938425 | etot = -48.4966724085013 +727000 ekin = 12.1644185053382 | erot = 9.37972324051462 | epot = -70.0408141504884 | etot = -48.4966724046356 +728000 ekin = 11.363942609201 | erot = 9.55857934592133 | epot = -69.4191943540498 | etot = -48.4966723989274 +729000 ekin = 10.5512882155693 | erot = 9.80396099287644 | epot = -68.8519216014331 | etot = -48.4966723929874 +730000 ekin = 9.81740771774417 | erot = 10.1147074884202 | epot = -68.4287875945261 | etot = -48.4966723883617 +731000 ekin = 9.23253818728237 | erot = 10.4853428847489 | epot = -68.2145534593311 | etot = -48.4966723872998 +732000 ekin = 8.82544563448641 | erot = 10.9030046167842 | epot = -68.2251226409579 | etot = -48.4966723896873 +733000 ekin = 8.58076650753532 | erot = 11.3480140239965 | epot = -68.4254529263367 | etot = -48.4966723948048 +734000 ekin = 8.44819070663181 | erot = 11.7953928345719 | epot = -68.7402559422253 | etot = -48.4966724010216 +735000 ekin = 8.36308582601686 | erot = 12.2184265333689 | epot = -69.0781847656954 | etot = -48.4966724063097 +736000 ekin = 8.27166179429879 | erot = 12.5931737859848 | epot = -69.3615079892498 | etot = -48.4966724089662 +737000 ekin = 8.15174465756938 | erot = 12.9021375874299 | epot = -69.5505546533663 | etot = -48.4966724083671 +738000 ekin = 8.02032384037336 | erot = 13.1353976436493 | epot = -69.6523938893608 | etot = -48.4966724053382 +739000 ekin = 7.92361863165684 | erot = 13.2888871707161 | epot = -69.7091782040701 | etot = -48.4966724016972 +740000 ekin = 7.9148308910797 | erot = 13.3615962967597 | epot = -69.7730995868771 | etot = -48.4966723990377 +741000 ekin = 8.0330259007673 | erot = 13.3544079573288 | epot = -69.8841062559017 | etot = -48.4966723978055 +742000 ekin = 8.29475492773836 | erot = 13.2712680544976 | epot = -70.062695379681 | etot = -48.4966723974451 +743000 ekin = 8.69783680679613 | erot = 13.1210830215102 | epot = -70.3155922259027 | etot = -48.4966723975964 +744000 ekin = 9.22494090055528 | erot = 12.9171251058713 | epot = -70.6387384052188 | etot = -48.4966723987922 +745000 ekin = 9.83908652683635 | erot = 12.6729415303268 | epot = -71.0087004591722 | etot = -48.4966724020091 +746000 ekin = 10.4767671898614 | erot = 12.3966932528209 | epot = -71.370132850581 | etot = -48.4966724078987 +747000 ekin = 11.0446377698964 | erot = 12.0869928942754 | epot = -71.6283030800949 | etot = -48.4966724159231 +748000 ekin = 11.4295453907525 | erot = 11.7327222579966 | epot = -71.6589400729807 | etot = -48.4966724242316 +749000 ekin = 11.5234364161557 | erot = 11.317448589884 | epot = -71.3375574360207 | etot = -48.496672429981 +750000 ekin = 11.25907985386 | erot = 10.8275036110752 | epot = -70.5832558906309 | etot = -48.4966724256958 +751000 ekin = 10.6566760362235 | erot = 10.2652340949476 | epot = -69.418582551546 | etot = -48.4966724203749 +752000 ekin = 9.81046694514328 | erot = 9.64438866532819 | epot = -67.9515280183084 | etot = -48.4966724078369 +753000 ekin = 8.89134561969272 | erot = 8.99214235499747 | epot = -66.3801603663773 | etot = -48.4966723916871 +754000 ekin = 8.11027945100571 | erot = 8.34642943211771 | epot = -64.9533812595025 | etot = -48.496672376379 +755000 ekin = 7.64805178064424 | erot = 7.74709579287851 | epot = -63.8918199452063 | etot = -48.4966723716836 +756000 ekin = 7.56652741923863 | erot = 7.21880217837636 | epot = -63.2820019731369 | etot = -48.4966723755219 +757000 ekin = 7.80213473501438 | erot = 6.76780334657733 | epot = -63.0666104661334 | etot = -48.4966723845417 +758000 ekin = 8.22136828691586 | erot = 6.38824654020546 | epot = -63.1062872204421 | etot = -48.4966723933208 +759000 ekin = 8.68715060867478 | erot = 6.07044846899398 | epot = -63.254271477475 | etot = -48.4966723998062 +760000 ekin = 9.09933114499266 | erot = 5.80281618237588 | epot = -63.3988197305041 | etot = -48.4966724031356 +761000 ekin = 9.39129570577371 | erot = 5.57472170090487 | epot = -63.4626898092446 | etot = -48.496672402566 +762000 ekin = 9.56563723679221 | erot = 5.38011940085551 | epot = -63.4424290366401 | etot = -48.4966723989924 +763000 ekin = 9.67336099063757 | erot = 5.21718626711669 | epot = -63.3872196518505 | etot = -48.4966723940963 +764000 ekin = 9.78632769692617 | erot = 5.08599588210491 | epot = -63.3689959686529 | etot = -48.4966723896218 +765000 ekin = 9.96960969360812 | erot = 4.9856369884801 | epot = -63.4519190695977 | etot = -48.4966723875095 +766000 ekin = 10.2254800688571 | erot = 4.91845355420055 | epot = -63.6406060068488 | etot = -48.4966723837912 +767000 ekin = 10.5921756589939 | erot = 4.88036713450099 | epot = -63.9692151910276 | etot = -48.4966723975327 +768000 ekin = 11.0286182841544 | erot = 4.84228216956277 | epot = -64.3675728418936 | etot = -48.4966723881764 +769000 ekin = 11.5060819039612 | erot = 4.81203544038845 | epot = -64.8147897343244 | etot = -48.4966723899747 +770000 ekin = 11.9954127335742 | erot = 4.78570420778446 | epot = -65.2777893328501 | etot = -48.4966723914915 +771000 ekin = 12.4710057578583 | erot = 4.76119431130479 | epot = -65.7288724617997 | etot = -48.4966723926366 +772000 ekin = 12.9091287693786 | erot = 4.73689896129648 | epot = -66.1427001248731 | etot = -48.4966723941981 +773000 ekin = 13.2804102672833 | erot = 4.71070995661432 | epot = -66.4877926203597 | etot = -48.4966723964621 +774000 ekin = 13.5460331301913 | erot = 4.67959233332746 | epot = -66.7222978601731 | etot = -48.4966723966543 +775000 ekin = 13.6741516120588 | erot = 4.63765248583542 | epot = -66.8084764977843 | etot = -48.4966723998901 +776000 ekin = 13.6286904224698 | erot = 4.5810340629117 | epot = -66.7063968767974 | etot = -48.4966723914159 +777000 ekin = 13.4182048010108 | erot = 4.51743020935942 | epot = -66.4323074040537 | etot = -48.4966723936834 +778000 ekin = 13.0220035128905 | erot = 4.44948541464092 | epot = -65.9681613216866 | etot = -48.4966723941552 +779000 ekin = 12.4217380617913 | erot = 4.38036222314103 | epot = -65.2987726779784 | etot = -48.496672393046 +780000 ekin = 11.613771531245 | erot = 4.31519453319774 | epot = -64.42563845626 | etot = -48.4966723918173 +781000 ekin = 10.6252323243695 | erot = 4.25886110642314 | epot = -63.380765816722 | etot = -48.4966723859294 +782000 ekin = 9.53385909805364 | erot = 4.22248165795862 | epot = -62.2530131351912 | etot = -48.496672379179 +783000 ekin = 8.43150181423015 | erot = 4.21812348326728 | epot = -61.1462976699004 | etot = -48.496672372403 +784000 ekin = 7.41120665752538 | erot = 4.25753755490016 | epot = -60.1654165788728 | etot = -48.4966723664473 +785000 ekin = 6.55493198849118 | erot = 4.35109016914503 | epot = -59.4026945196836 | etot = -48.4966723620474 +786000 ekin = 5.92286857594027 | erot = 4.50684669643736 | epot = -58.9263876320663 | etot = -48.4966723596887 +787000 ekin = 5.54648098925342 | erot = 4.72991351643046 | epot = -58.7730668651868 | etot = -48.496672359503 +788000 ekin = 5.42684004343809 | erot = 5.02210237708223 | epot = -58.9456147817288 | etot = -48.4966723612085 +789000 ekin = 5.53848888149235 | erot = 5.38186888554717 | epot = -59.417030131357 | etot = -48.4966723643175 +790000 ekin = 5.83681660441396 | erot = 5.80448189900387 | epot = -60.1379708716484 | etot = -48.4966723682306 +791000 ekin = 6.26691431691792 | erot = 6.28226218218035 | epot = -61.0458488715164 | etot = -48.4966723724181 +792000 ekin = 6.77233331545528 | erot = 6.80466729718548 | epot = -62.0736729890538 | etot = -48.4966723764131 +793000 ekin = 7.30112337082801 | erot = 7.3585303753528 | epot = -63.1563261262803 | etot = -48.4966723800995 +794000 ekin = 7.80874279001246 | erot = 7.92855734516373 | epot = -64.2339725184781 | etot = -48.4966723833019 +795000 ekin = 8.16614984086779 | erot = 8.55276407751546 | epot = -65.2155862977053 | etot = -48.496672379322 +796000 ekin = 8.42449679171013 | erot = 9.232341806983 | epot = -66.1535110093845 | etot = -48.4966724106913 +797000 ekin = 8.67431436581401 | erot = 9.7435699527024 | epot = -66.914556725524 | etot = -48.4966724070076 +798000 ekin = 8.8280771563386 | erot = 10.1953217654039 | epot = -67.5200713293495 | etot = -48.4966724076071 +799000 ekin = 8.89463201678151 | erot = 10.5732151310376 | epot = -67.9645195546597 | etot = -48.4966724068406 +800000 ekin = 8.89722969174871 | erot = 10.8667677316358 | epot = -68.2606698285332 | etot = -48.4966724051487 +801000 ekin = 8.87138017727319 | erot = 11.0709907384912 | epot = -68.4390433180044 | etot = -48.49667240224 +802000 ekin = 8.86275607661702 | erot = 11.1875475895059 | epot = -68.5469760649163 | etot = -48.4966723987933 +803000 ekin = 8.91761167485276 | erot = 11.2243264573357 | epot = -68.638610528175 | etot = -48.4966723959866 +804000 ekin = 9.06730079062971 | erot = 11.1932613875641 | epot = -68.7572345732232 | etot = -48.4966723950294 +805000 ekin = 9.31347449976795 | erot = 11.1073163211595 | epot = -68.9174632174952 | etot = -48.4966723965677 +806000 ekin = 9.6271984768999 | erot = 10.9794864721776 | epot = -69.1033573480843 | etot = -48.4966723990068 +807000 ekin = 9.96288601676957 | erot = 10.8230663456226 | epot = -69.2826247658667 | etot = -48.4966724034745 +808000 ekin = 10.2497439836388 | erot = 10.6432283958412 | epot = -69.3896447869791 | etot = -48.4966724074991 +809000 ekin = 10.4243193604973 | erot = 10.4427750451282 | epot = -69.3637668155705 | etot = -48.4966724099449 +810000 ekin = 10.4450308652907 | erot = 10.2230440398756 | epot = -69.1647473164965 | etot = -48.4966724113302 +811000 ekin = 10.272181346896 | erot = 9.97917260820666 | epot = -68.7480263644415 | etot = -48.4966724093388 +812000 ekin = 9.92407619970024 | erot = 9.71416142517266 | epot = -68.134910029841 | etot = -48.4966724049681 +813000 ekin = 9.46374629333194 | erot = 9.43470533288456 | epot = -67.3951240249078 | etot = -48.4966723986913 +814000 ekin = 8.98180729318873 | erot = 9.14902607621865 | epot = -66.6275057608654 | etot = -48.496672391458 +815000 ekin = 8.58163269954382 | erot = 8.8668326192338 | epot = -65.945137703243 | etot = -48.4966723844654 +816000 ekin = 8.36010805240945 | erot = 8.59902958878876 | epot = -65.4558100202893 | etot = -48.4966723790911 +817000 ekin = 8.38734404812207 | erot = 8.35708532043452 | epot = -65.241101745284 | etot = -48.4966723767274 +818000 ekin = 8.68842134779578 | erot = 8.15175683970339 | epot = -65.3368505651542 | etot = -48.496672377655 +819000 ekin = 9.23925212157569 | erot = 7.99221894961925 | epot = -65.7281434524437 | etot = -48.4966723812488 +820000 ekin = 9.85505920608647 | erot = 7.98557734926293 | epot = -66.3373089284081 | etot = -48.4966723730587 +821000 ekin = 10.5581187890191 | erot = 8.08897892780845 | epot = -67.1437700941966 | etot = -48.4966723773691 +822000 ekin = 11.4203555733393 | erot = 8.09820922217477 | epot = -68.0152371766456 | etot = -48.4966723811315 +823000 ekin = 12.2449657838916 | erot = 8.16990204501286 | epot = -68.9115402126078 | etot = -48.4966723837034 +824000 ekin = 12.988754106619 | erot = 8.303289001345 | epot = -69.7887154933773 | etot = -48.4966723854133 +825000 ekin = 13.6250378987267 | erot = 8.49403789382871 | epot = -70.6157481796525 | etot = -48.4966723870971 +826000 ekin = 14.1275801405811 | erot = 8.73182161873989 | epot = -71.3560741518016 | etot = -48.4966723924806 +827000 ekin = 14.4569396382577 | erot = 8.99861686934358 | epot = -71.9522289037119 | etot = -48.4966723961106 +828000 ekin = 14.5801783873678 | erot = 9.27256145493081 | epot = -72.3494122421992 | etot = -48.4966723999006 +829000 ekin = 14.4667887745675 | erot = 9.52899253620437 | epot = -72.4924537134123 | etot = -48.4966724026404 +830000 ekin = 14.1008667936321 | erot = 9.74540563538452 | epot = -72.3429448319433 | etot = -48.4966724029267 +831000 ekin = 13.4937466240961 | erot = 9.90643642504771 | epot = -71.8968554494301 | etot = -48.4966724002863 +832000 ekin = 12.690621379057 | erot = 10.007761953574 | epot = -71.1950557274001 | etot = -48.4966723947691 +833000 ekin = 11.76618490315 | erot = 10.0572478692757 | epot = -70.3201051601282 | etot = -48.4966723877025 +834000 ekin = 10.8109948235413 | erot = 10.0713545045104 | epot = -69.3790217084244 | etot = -48.4966723803727 +835000 ekin = 9.91642597742027 | erot = 10.0705783753312 | epot = -68.4836767280336 | etot = -48.4966723752821 +836000 ekin = 9.14363254517297 | erot = 9.95662954963987 | epot = -67.5969343907267 | etot = -48.4966722959138 +837000 ekin = 8.79163957803918 | erot = 9.91123278077568 | epot = -67.1995446571216 | etot = -48.4966722983067 +838000 ekin = 8.42094145774585 | erot = 9.94835266816688 | epot = -66.8659664253332 | etot = -48.4966722994205 +839000 ekin = 8.20536768127504 | erot = 10.0122432400981 | epot = -66.7142832237513 | etot = -48.4966723023782 +840000 ekin = 8.1093230210224 | erot = 10.100917536094 | epot = -66.7069128624304 | etot = -48.496672305314 +841000 ekin = 8.09432718565605 | erot = 10.2103111783835 | epot = -66.8013106720822 | etot = -48.4966723080426 +842000 ekin = 8.12447284717686 | erot = 10.3366191336996 | epot = -66.9577642910505 | etot = -48.496672310174 +843000 ekin = 8.17242564608534 | erot = 10.4770425710791 | epot = -67.1461405286521 | etot = -48.4966723114877 +844000 ekin = 8.22381294530403 | erot = 10.6297921504136 | epot = -67.3502774076129 | etot = -48.4966723118952 +845000 ekin = 8.27955126793295 | erot = 10.7936569659547 | epot = -67.5698805454519 | etot = -48.4966723115643 +846000 ekin = 8.35455924885402 | erot = 10.967203669213 | epot = -67.8184352290032 | etot = -48.4966723109362 +847000 ekin = 8.47238635239291 | erot = 11.1476305353207 | epot = -68.1166891982393 | etot = -48.4966723105256 +848000 ekin = 8.6581027291424 | erot = 11.3297217896588 | epot = -68.4844968293196 | etot = -48.4966723105184 +849000 ekin = 8.93290208129911 | erot = 11.5057838941209 | epot = -68.9353582864968 | etot = -48.4966723110767 +850000 ekin = 9.30778062392313 | erot = 11.6667367373522 | epot = -69.4711896738413 | etot = -48.4966723125659 +851000 ekin = 9.77385593013607 | erot = 11.8036289171217 | epot = -70.0741571630207 | etot = -48.496672315763 +852000 ekin = 10.2902091190448 | erot = 11.9080163478871 | epot = -70.6948977882805 | etot = -48.4966723213486 +853000 ekin = 10.7774710930233 | erot = 11.9704639293159 | epot = -71.2446073513379 | etot = -48.4966723289987 +854000 ekin = 11.1286098539193 | erot = 11.9790690591239 | epot = -71.6043512495388 | etot = -48.4966723364956 +855000 ekin = 11.2404537272091 | erot = 11.9198426908992 | epot = -71.6569687595576 | etot = -48.4966723414493 +856000 ekin = 11.053327395177 | erot = 11.7779965349299 | epot = -71.3279962710617 | etot = -48.4966723409548 +857000 ekin = 10.584956831702 | erot = 11.5448386364277 | epot = -70.6264678022533 | etot = -48.4966723341237 +858000 ekin = 9.93782549834665 | erot = 11.2226264185437 | epot = -69.6571242394592 | etot = -48.4966723225689 +859000 ekin = 9.27338883945023 | erot = 10.8254282744321 | epot = -68.5954894237091 | etot = -48.4966723098268 +860000 ekin = 8.76267013904095 | erot = 10.3757646971924 | epot = -67.6351071358762 | etot = -48.4966722996429 +861000 ekin = 8.53556496599741 | erot = 9.8992897906932 | epot = -66.9315270509676 | etot = -48.496672294277 +862000 ekin = 8.65070986754626 | erot = 9.42036720175988 | epot = -66.5677493631881 | etot = -48.4966722938819 +863000 ekin = 9.09319445512942 | erot = 8.96001366253682 | epot = -66.5498804148173 | etot = -48.496672297151 +864000 ekin = 9.79331571881421 | erot = 8.53570874460926 | epot = -66.8256967657445 | etot = -48.496672302321 +865000 ekin = 10.6528659431403 | erot = 8.1619337510599 | epot = -67.3114720020424 | etot = -48.4966723078422 +866000 ekin = 11.5706394639051 | erot = 7.85082867751083 | epot = -67.9181404525917 | etot = -48.4966723111758 +867000 ekin = 12.4665855078817 | erot = 7.61306294106123 | epot = -68.5763207633311 | etot = -48.4966723143882 +868000 ekin = 13.2806731160753 | erot = 7.45693596614787 | epot = -69.2342813981118 | etot = -48.4966723158886 +869000 ekin = 13.9812766374186 | erot = 7.38865717396414 | epot = -69.8666061275298 | etot = -48.4966723161471 +870000 ekin = 14.5601728090876 | erot = 7.41145610382319 | epot = -70.4683012292786 | etot = -48.4966723163678 +871000 ekin = 15.0180932071648 | erot = 7.52387391723463 | epot = -71.0386394424244 | etot = -48.496672318025 +872000 ekin = 15.3437544358528 | erot = 7.71754298669858 | epot = -71.5579697448569 | etot = -48.4966723223055 +873000 ekin = 15.4947478869856 | erot = 7.97535948776352 | epot = -71.9667797033426 | etot = -48.4966723285935 +874000 ekin = 15.4072022286222 | erot = 8.27349566903578 | epot = -72.177370232574 | etot = -48.496672334916 +875000 ekin = 15.0202820872088 | erot = 8.58584611982729 | epot = -72.1028005455168 | etot = -48.4966723384808 +876000 ekin = 14.3103753089542 | erot = 8.89001531540942 | epot = -71.6970629614375 | etot = -48.4966723370739 +877000 ekin = 13.3177867571877 | erot = 9.17198109522917 | epot = -70.9864401828287 | etot = -48.4966723304118 +878000 ekin = 12.1489812402072 | erot = 9.42690023133329 | epot = -70.0725537922242 | etot = -48.4966723206837 +879000 ekin = 10.9478679202175 | erot = 9.6557081483768 | epot = -69.1002483801628 | etot = -48.4966723115685 +880000 ekin = 9.84816823723111 | erot = 9.86012585903946 | epot = -68.2049664022824 | etot = -48.4966723060118 +881000 ekin = 8.93418865262183 | erot = 10.0399671445483 | epot = -67.4708281016096 | etot = -48.4966723044394 +882000 ekin = 8.23233878869692 | erot = 10.1944686101309 | epot = -66.9234797039627 | etot = -48.4966723051349 +883000 ekin = 7.7307937415218 | erot = 10.3254556486739 | epot = -66.552921695855 | etot = -48.4966723056593 +884000 ekin = 7.40639355198747 | erot = 10.43895819343 | epot = -66.3420240525079 | etot = -48.4966723070904 +885000 ekin = 7.23012884114594 | erot = 10.5425263248664 | epot = -66.2693274743337 | etot = -48.4966723083214 +886000 ekin = 7.17188160929178 | erot = 10.6423872890754 | epot = -66.3109412080251 | etot = -48.4966723096579 +887000 ekin = 7.20359993877251 | erot = 10.7423767430536 | epot = -66.4426489927797 | etot = -48.4966723109536 +888000 ekin = 7.3008338997157 | erot = 10.8444815138835 | epot = -66.6419877254683 | etot = -48.4966723118691 +889000 ekin = 7.4458466277536 | erot = 10.9502816347756 | epot = -66.8928005748479 | etot = -48.4966723123187 +890000 ekin = 7.62600693804896 | erot = 11.0610746454838 | epot = -67.1837538972842 | etot = -48.4966723137514 +891000 ekin = 7.81873873873223 | erot = 11.1753311187699 | epot = -67.4907421746786 | etot = -48.4966723171765 +892000 ekin = 7.97874968997684 | erot = 11.2859136966781 | epot = -67.7613357091199 | etot = -48.4966723224649 +893000 ekin = 8.03989394874733 | erot = 11.379421430407 | epot = -67.9159877073352 | etot = -48.4966723281809 +894000 ekin = 7.93829359299784 | erot = 11.4397930633308 | epot = -67.8747589881601 | etot = -48.4966723318315 +895000 ekin = 7.64207854906749 | erot = 11.454909658119 | epot = -67.593660529966 | etot = -48.4966723227794 +896000 ekin = 7.25994289813527 | erot = 11.4314794339685 | epot = -67.188094652132 | etot = -48.4966723200283 +897000 ekin = 6.87440345867047 | erot = 11.3807194376691 | epot = -66.7517952114221 | etot = -48.4966723150826 +898000 ekin = 6.54072238253912 | erot = 11.3170504975174 | epot = -66.3544451900592 | etot = -48.4966723100027 +899000 ekin = 6.3149797276302 | erot = 11.2562721805318 | epot = -66.0679242147949 | etot = -48.4966723066329 +900000 ekin = 6.23427080305277 | erot = 11.2089558223275 | epot = -65.9398989312314 | etot = -48.4966723058512 +901000 ekin = 6.30716786580342 | erot = 11.1769913016915 | epot = -65.9808314749347 | etot = -48.4966723074397 +902000 ekin = 6.5160386395389 | erot = 11.1540746008897 | epot = -66.1667855508329 | etot = -48.4966723104043 +903000 ekin = 6.82764115096407 | erot = 11.1292357637691 | epot = -66.4535492282758 | etot = -48.4966723135426 +904000 ekin = 7.20594581556678 | erot = 11.0915307949996 | epot = -66.7941489265111 | etot = -48.4966723159447 +905000 ekin = 7.62139055368882 | erot = 11.0338529955967 | epot = -67.1519158666662 | etot = -48.4966723173806 +906000 ekin = 8.05314401540784 | erot = 10.9545483974327 | epot = -67.5043647309824 | etot = -48.4966723181419 +907000 ekin = 8.48596871213919 | erot = 10.8568809788585 | epot = -67.8395220096489 | etot = -48.4966723186511 +908000 ekin = 8.90584093620398 | erot = 10.747531720664 | epot = -68.1500449760293 | etot = -48.4966723191613 +909000 ekin = 9.29811876751837 | erot = 10.635383593286 | epot = -68.4301746802664 | etot = -48.496672319462 +910000 ekin = 9.64930058056707 | erot = 10.5309201128789 | epot = -68.6768930130078 | etot = -48.4966723195618 +911000 ekin = 9.94798521054174 | erot = 10.4454281278766 | epot = -68.8900856579936 | etot = -48.4966723195752 +912000 ekin = 10.1842847330219 | erot = 10.3896169180644 | epot = -69.0705739710101 | etot = -48.4966723199237 +913000 ekin = 10.3464242506172 | erot = 10.3715034503495 | epot = -69.2146000220349 | etot = -48.4966723210683 +914000 ekin = 10.4159486730007 | erot = 10.3940912362075 | epot = -69.3067122326474 | etot = -48.4966723234391 +915000 ekin = 10.3649219647615 | erot = 10.4538252082086 | epot = -69.3154194996121 | etot = -48.4966723266421 +916000 ekin = 10.161263057762 | erot = 10.5413791276288 | epot = -69.1993145148424 | etot = -48.4966723294517 +917000 ekin = 9.79071146029323 | erot = 10.6444144950114 | epot = -68.9317982858749 | etot = -48.4966723305703 +918000 ekin = 9.26089494942026 | erot = 10.7518360026573 | epot = -68.5094032805132 | etot = -48.4966723284356 +919000 ekin = 8.61736183467543 | erot = 10.8585966350572 | epot = -67.972630791696 | etot = -48.4966723219635 +920000 ekin = 7.96059242024647 | erot = 10.9667865216799 | epot = -67.4240512549228 | etot = -48.4966723129964 +921000 ekin = 7.4206286576543 | erot = 11.0831224393334 | epot = -67.0004234019305 | etot = -48.4966723049428 +922000 ekin = 7.11192603559909 | erot = 11.2138650623263 | epot = -66.8224633994494 | etot = -48.4966723015239 +923000 ekin = 7.08988023753988 | erot = 11.3600862497943 | epot = -66.9466387899774 | etot = -48.4966723026433 +924000 ekin = 7.33691450582434 | erot = 11.5138164853999 | epot = -67.3474033032 | etot = -48.4966723119758 +925000 ekin = 7.75066983511487 | erot = 11.6552585828514 | epot = -67.9026007399031 | etot = -48.4966723219369 +926000 ekin = 8.19653350658662 | erot = 11.7619530785651 | epot = -68.4551589164327 | etot = -48.496672331281 +927000 ekin = 8.5473832953966 | erot = 11.8134968308328 | epot = -68.8575524640472 | etot = -48.4966723378179 +928000 ekin = 8.71145227501004 | erot = 11.7955386634222 | epot = -69.0036632788644 | etot = -48.4966723404322 +929000 ekin = 8.64121811854591 | erot = 11.702544255502 | epot = -68.8404347137197 | etot = -48.4966723396718 +930000 ekin = 8.33447879193368 | erot = 11.5389737739268 | epot = -68.3701249009275 | etot = -48.496672335067 +931000 ekin = 7.84128687140244 | erot = 11.3199153617486 | epot = -67.6578745610736 | etot = -48.4966723279226 +932000 ekin = 7.2443670142799 | erot = 11.0677318793148 | epot = -66.808771213404 | etot = -48.4966723198093 +933000 ekin = 6.63984712932122 | erot = 10.8074687760213 | epot = -65.9439882176745 | etot = -48.496672312332 +934000 ekin = 6.11754592395223 | erot = 10.5621552886432 | epot = -65.1763735193377 | etot = -48.4966723067423 +935000 ekin = 5.74541764855203 | erot = 10.3493855126172 | epot = -64.5914754646948 | etot = -48.4966723035256 +936000 ekin = 5.56181701631155 | erot = 10.1798783920285 | epot = -64.2383677111586 | etot = -48.4966723028186 +937000 ekin = 5.57387639539475 | erot = 10.0571518051793 | epot = -64.1277005048255 | etot = -48.4966723042514 +938000 ekin = 5.7614045533047 | erot = 9.97823911841354 | epot = -64.2363159790546 | etot = -48.4966723073363 +939000 ekin = 6.08318987670676 | erot = 9.93455888295511 | epot = -64.5144210714548 | etot = -48.4966723117929 +940000 ekin = 6.48293884643638 | erot = 9.91175572449271 | epot = -64.8913668882283 | etot = -48.4966723172993 +941000 ekin = 6.89458666429997 | erot = 9.89006577405458 | epot = -65.2813247618071 | etot = -48.4966723234525 +942000 ekin = 7.24869443000576 | erot = 9.84545862012391 | epot = -65.5908253796515 | etot = -48.4966723295218 +943000 ekin = 7.48274007835893 | erot = 9.75224430360331 | epot = -65.7316567161226 | etot = -48.4966723341603 +944000 ekin = 7.55661078091013 | erot = 9.58809869991494 | epot = -65.641381816555 | etot = -48.4966723357299 +945000 ekin = 7.47011756072567 | erot = 9.34043579095589 | epot = -65.3072256847293 | etot = -48.4966723330477 +946000 ekin = 7.27386532071824 | erot = 9.01155536839416 | epot = -64.782093015413 | etot = -48.4966723263006 +947000 ekin = 7.06319369667098 | erot = 8.61969480927007 | epot = -64.1795608235161 | etot = -48.496672317575 +948000 ekin = 6.95249218732834 | erot = 8.19479075043074 | epot = -63.6439552471302 | etot = -48.4966723093711 +949000 ekin = 7.04165184443043 | erot = 7.77196767262919 | epot = -63.3102918214628 | etot = -48.4966723044031 +950000 ekin = 7.3839323473098 | erot = 7.38215863325284 | epot = -63.2627632841868 | etot = -48.4966723036241 +951000 ekin = 7.97686792741366 | erot = 7.04490011727208 | epot = -63.5184403509843 | etot = -48.4966723062986 +952000 ekin = 8.77198923720124 | erot = 6.76886819733595 | epot = -64.0375297458692 | etot = -48.496672311332 +953000 ekin = 9.68951090442199 | erot = 6.55318208634643 | epot = -64.7393653092249 | etot = -48.4966723184564 +954000 ekin = 10.6255451805906 | erot = 6.39139134564297 | epot = -65.5136088525567 | etot = -48.4966723263231 +955000 ekin = 11.4591959855917 | erot = 6.27379827880045 | epot = -66.229666598801 | etot = -48.4966723344089 +956000 ekin = 12.0705908794987 | erot = 6.18965544964755 | epot = -66.7569186705249 | etot = -48.4966723413786 +957000 ekin = 12.3578057603392 | erot = 6.13109120794758 | epot = -66.9855693135646 | etot = -48.4966723452778 +958000 ekin = 12.2639561674295 | erot = 6.09526075790591 | epot = -66.8558892696232 | etot = -48.4966723442878 +959000 ekin = 11.802893283239 | erot = 6.08530913129913 | epot = -66.3848747518536 | etot = -48.4966723373154 +960000 ekin = 11.0657748732924 | erot = 6.10961272567079 | epot = -65.6720599258864 | etot = -48.4966723269232 +961000 ekin = 10.1976851859566 | erot = 6.17940625999531 | epot = -64.8737637613061 | etot = -48.4966723153542 +962000 ekin = 9.36006055931576 | erot = 6.30576434365556 | epot = -64.1624972092091 | etot = -48.4966723062378 +963000 ekin = 8.68052625297112 | erot = 6.49616547099239 | epot = -63.6733640261434 | etot = -48.4966723021798 +964000 ekin = 8.21670813000526 | erot = 6.75219993704958 | epot = -63.465580370563 | etot = -48.4966723035081 +965000 ekin = 7.95112951706077 | erot = 7.06933978142984 | epot = -63.5171416068344 | etot = -48.4966723083438 +966000 ekin = 7.81882046103783 | erot = 7.43840285073269 | epot = -63.7538956254769 | etot = -48.4966723137064 +967000 ekin = 7.74912903354425 | erot = 7.84702228254975 | epot = -64.092823634688 | etot = -48.496672318594 +968000 ekin = 7.67539244952259 | erot = 8.28177833118711 | epot = -64.4538431025099 | etot = -48.4966723218002 +969000 ekin = 7.5599027296028 | erot = 8.72822682089149 | epot = -64.7848018740692 | etot = -48.496672323575 +970000 ekin = 7.38809514858103 | erot = 9.17062532943753 | epot = -65.0553928031058 | etot = -48.4966723250872 +971000 ekin = 7.15239239132996 | erot = 9.59185821972787 | epot = -65.2409229374848 | etot = -48.4966723264269 +972000 ekin = 6.85180496131552 | erot = 9.97461998800994 | epot = -65.323097276516 | etot = -48.4966723271905 +973000 ekin = 6.49404713432455 | erot = 10.3038859967015 | epot = -65.2946054577948 | etot = -48.4966723267688 +974000 ekin = 6.10144997624876 | erot = 10.5696876868507 | epot = -65.1678099874725 | etot = -48.496672324373 +975000 ekin = 5.7182786322542 | erot = 10.7680923498195 | epot = -64.9830433026848 | etot = -48.4966723206111 +976000 ekin = 5.40201312577677 | erot = 10.9003005405809 | epot = -64.7989859829902 | etot = -48.4966723166326 +977000 ekin = 5.20833588400939 | erot = 10.970821414979 | epot = -64.6758296130979 | etot = -48.4966723141095 +978000 ekin = 5.16924582148977 | erot = 10.9846732107755 | epot = -64.6505913465279 | etot = -48.4966723142626 +979000 ekin = 5.27779878029639 | erot = 10.9455170820599 | epot = -64.7199881790626 | etot = -48.4966723167063 +980000 ekin = 5.49322046279538 | erot = 10.8569988040239 | epot = -64.8468915865683 | etot = -48.496672319749 +981000 ekin = 5.76179864599626 | erot = 10.7265177182828 | epot = -64.9849886855903 | etot = -48.4966723213112 +982000 ekin = 6.04348590851364 | erot = 10.5685834926815 | epot = -65.1087417214787 | etot = -48.4966723202835 +983000 ekin = 6.32848466352866 | erot = 10.4050435744172 | epot = -65.2302005549221 | etot = -48.4966723169763 +984000 ekin = 6.63689937855259 | erot = 10.2617391985674 | epot = -65.3953108898229 | etot = -48.4966723127029 +985000 ekin = 7.00519512985904 | erot = 10.1634367406265 | epot = -65.6653041794901 | etot = -48.4966723090046 +986000 ekin = 7.46792965452936 | erot = 10.1293593693436 | epot = -66.0939613309812 | etot = -48.4966723071083 +987000 ekin = 8.04175238535552 | erot = 10.1705679686079 | epot = -66.7089926616745 | etot = -48.4966723077111 +988000 ekin = 8.71523237362382 | erot = 10.2892285282743 | epot = -67.5011332128746 | etot = -48.4966723109765 +989000 ekin = 9.44555554158073 | erot = 10.4792258286134 | epot = -68.4214536898669 | etot = -48.4966723196728 +990000 ekin = 10.1473148545584 | erot = 10.7224786969413 | epot = -69.3664658790832 | etot = -48.4966723275835 +991000 ekin = 10.7156853116756 | erot = 10.9958515472639 | epot = -70.2082091944914 | etot = -48.4966723355518 +992000 ekin = 11.0552138396445 | erot = 11.2781950369919 | epot = -70.8300812183321 | etot = -48.4966723416956 +993000 ekin = 11.0952058505263 | erot = 11.552085152753 | epot = -71.1439633474709 | etot = -48.4966723441916 +994000 ekin = 10.8115610941828 | erot = 11.8083197784902 | epot = -71.116553214722 | etot = -48.496672342049 +995000 ekin = 10.2380910479075 | erot = 12.0483835950987 | epot = -70.783146978687 | etot = -48.4966723356808 +996000 ekin = 9.46083678142998 | erot = 12.2834739173447 | epot = -70.2409830255863 | etot = -48.4966723268117 +997000 ekin = 8.59669860761854 | erot = 12.5302960394062 | epot = -69.6236669647526 | etot = -48.4966723177279 +998000 ekin = 7.76544234454825 | erot = 12.8061283044619 | epot = -69.068242959264 | etot = -48.4966723102538 +999000 ekin = 7.06575293322294 | erot = 13.1250004085097 | epot = -68.6874256472216 | etot = -48.496672305489 +1000000 ekin = 6.56133020088365 | erot = 13.4950386916226 | epot = -68.5530411962168 | etot = -48.4966723037105 + 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 +Loop time of 11.1904 on 1 procs for 1000000 steps with 10 atoms + +Performance: 131.719 ns/day, 0.182 hours/ns, 89362.622 timesteps/s, 893.626 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.9766 | 8.9766 | 8.9766 | 0.0 | 80.22 +Bond | 0.44821 | 0.44821 | 0.44821 | 0.0 | 4.01 +Neigh | 0.004031 | 0.004031 | 0.004031 | 0.0 | 0.04 +Comm | 0.24442 | 0.24442 | 0.24442 | 0.0 | 2.18 +Output | 0.11136 | 0.11136 | 0.11136 | 0.0 | 1.00 +Modify | 1.1158 | 1.1158 | 1.1158 | 0.0 | 9.97 +Other | | 0.29 | | | 2.59 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 new file mode 100644 index 0000000000..a2ae24af6b --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 +Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 262.20685 -73.084271 4.565965 -61.484007 -0.0051810598 39304000 +1000 ekin = 6.47818551117441 | erot = 13.3026700489858 | epot = -68.2775281400721 | etot = -48.496672579912 +2000 ekin = 6.03525112997234 | erot = 13.6564943363021 | epot = -68.188418043353 | etot = -48.4966725770786 +3000 ekin = 5.75105017872917 | erot = 14.0429985067123 | epot = -68.2907212623775 | etot = -48.496672576936 +4000 ekin = 5.63745048823597 | erot = 14.4525304497378 | epot = -68.5866535170593 | etot = -48.4966725790856 +5000 ekin = 5.67539108471601 | erot = 14.8714892268938 | epot = -69.0435528945018 | etot = -48.4966725828919 +6000 ekin = 5.8225592408171 | erot = 15.2845343223522 | epot = -69.6037661502108 | etot = -48.4966725870414 +7000 ekin = 6.02949131445188 | erot = 15.6780321266847 | epot = -70.2041960313094 | etot = -48.4966725901728 +8000 ekin = 6.25690013504894 | erot = 16.0432406183867 | epot = -70.796813344898 | etot = -48.4966725914624 +9000 ekin = 6.48760823849336 | erot = 16.3777166841148 | epot = -71.3619975139176 | etot = -48.4966725913094 +10000 ekin = 6.72254611001785 | erot = 16.6826306715322 | epot = -71.9018493718511 | etot = -48.496672590301 +11000 ekin = 6.97475226170405 | erot = 16.9603738277431 | epot = -72.4317986787938 | etot = -48.4966725893467 +12000 ekin = 7.25960713990553 | erot = 17.2117069445192 | epot = -72.9679866735632 | etot = -48.4966725891385 +13000 ekin = 7.5861600155147 | erot = 17.4338437184064 | epot = -73.516676323912 | etot = -48.4966725899909 +14000 ekin = 7.95221337497286 | erot = 17.6199690400551 | epot = -74.0688550069349 | etot = -48.4966725919069 +15000 ekin = 8.34290179280029 | erot = 17.759930875729 | epot = -74.5995052633029 | etot = -48.4966725947736 +16000 ekin = 8.7308834779805 | erot = 17.8412839163866 | epot = -75.0688399931312 | etot = -48.4966725987642 +17000 ekin = 9.06872001929412 | erot = 17.8482053032197 | epot = -75.4135979249309 | etot = -48.4966726024171 +18000 ekin = 9.30863890671833 | erot = 17.7686584779306 | epot = -75.5739699900196 | etot = -48.4966726053707 +19000 ekin = 9.4112478564752 | erot = 17.5960512017225 | epot = -75.5039716652994 | etot = -48.4966726071017 +20000 ekin = 9.34910582886853 | erot = 17.3292516593877 | epot = -75.1750300954674 | etot = -48.4966726072111 +21000 ekin = 9.11266896891016 | erot = 16.9731252869536 | epot = -74.5824668613651 | etot = -48.4966726055014 +22000 ekin = 8.71397032422844 | erot = 16.5385032889637 | epot = -73.7491462151202 | etot = -48.496672601928 +23000 ekin = 8.18690962778313 | erot = 16.0421750929968 | epot = -72.725757317897 | etot = -48.496672597117 +24000 ekin = 7.58361736117564 | erot = 15.5032978232032 | epot = -71.5835877759392 | etot = -48.4966725915604 +25000 ekin = 6.9674099167493 | erot = 14.9419969554433 | epot = -70.4060794581733 | etot = -48.4966725859807 +26000 ekin = 6.40397973480545 | erot = 14.3775943404744 | epot = -69.2782466563088 | etot = -48.4966725810289 +27000 ekin = 5.95300264518483 | erot = 13.8269533988879 | epot = -68.2766286212081 | etot = -48.4966725771354 +28000 ekin = 5.66210674320084 | erot = 13.3035488276536 | epot = -67.462328145308 | etot = -48.4966725744535 +29000 ekin = 5.56416292853322 | erot = 12.8173046943283 | epot = -66.8781401957625 | etot = -48.496672572901 +30000 ekin = 5.67757091398745 | erot = 12.3750254271168 | epot = -66.5492689133851 | etot = -48.4966725722808 +31000 ekin = 6.0082318042294 | erot = 11.9813634428798 | epot = -66.4862678195157 | etot = -48.4966725724065 +32000 ekin = 6.55166468997952 | erot = 11.6395080908375 | epot = -66.6878453540153 | etot = -48.4966725731983 +33000 ekin = 7.29417473532557 | erot = 11.3509752571398 | epot = -67.1418225671851 | etot = -48.4966725747197 +34000 ekin = 8.21244588218725 | erot = 11.1161143134268 | epot = -67.8252327728433 | etot = -48.4966725772293 +35000 ekin = 9.27066798182032 | erot = 10.93382726426 | epot = -68.70116782734 | etot = -48.4966725812597 +36000 ekin = 10.4137127998441 | erot = 10.8011032352061 | epot = -69.711488622778 | etot = -48.4966725877277 +37000 ekin = 11.5574113355614 | erot = 10.7118774334058 | epot = -70.7659613658537 | etot = -48.4966725968865 +38000 ekin = 12.5862131120552 | erot = 10.6570487006394 | epot = -71.7399344196423 | etot = -48.4966726069477 +39000 ekin = 13.3756277697448 | erot = 10.6266661696594 | epot = -72.4989665531952 | etot = -48.496672613791 +40000 ekin = 13.8400144974726 | erot = 10.6149441040859 | epot = -72.9516312154831 | etot = -48.4966726139245 +41000 ekin = 13.9716515751527 | erot = 10.6251303228018 | epot = -73.0934545058123 | etot = -48.4966726078579 +42000 ekin = 13.8349966624045 | erot = 10.6693591526023 | epot = -73.0010284144746 | etot = -48.4966725994678 +43000 ekin = 13.4863179745805 | erot = 10.7627501491632 | epot = -72.7457409172272 | etot = -48.4966727934835 +44000 ekin = 12.8657064139247 | erot = 11.0065042177546 | epot = -72.3688833251111 | etot = -48.4966726934318 +45000 ekin = 12.4513480708381 | erot = 11.2623687140009 | epot = -72.2103894466183 | etot = -48.4966726617792 +46000 ekin = 11.8973058918019 | erot = 11.5369637549566 | epot = -71.9309423094144 | etot = -48.4966726626559 +47000 ekin = 11.3048691716615 | erot = 11.8534105202767 | epot = -71.6549523562343 | etot = -48.4966726642961 +48000 ekin = 10.6681247163132 | erot = 12.1927455857895 | epot = -71.3575429678095 | etot = -48.4966726657067 +49000 ekin = 9.98781452095656 | erot = 12.5337626830789 | epot = -71.0182498702018 | etot = -48.4966726661663 +50000 ekin = 9.27805060546915 | erot = 12.8568502175182 | epot = -70.6315734882951 | etot = -48.4966726653077 +51000 ekin = 8.56816305052028 | erot = 13.1473275670357 | epot = -70.212163280745 | etot = -48.496672663189 +52000 ekin = 7.89968625326438 | erot = 13.3972664509227 | epot = -69.793625364465 | etot = -48.4966726602779 +53000 ekin = 7.31936805861704 | erot = 13.6052883011235 | epot = -69.4213290170347 | etot = -48.4966726572941 +54000 ekin = 6.87026435043475 | erot = 13.7746656104186 | epot = -69.1416026158051 | etot = -48.4966726549518 +55000 ekin = 6.58358833130218 | erot = 13.9106626376473 | epot = -68.9909236227061 | etot = -48.4966726537567 +56000 ekin = 6.47340776924363 | erot = 14.0180895137408 | epot = -68.9881699369064 | etot = -48.496672653922 +57000 ekin = 6.5349018939822 | erot = 14.0996443244831 | epot = -69.1312188738681 | etot = -48.4966726554028 +58000 ekin = 6.74582948881821 | erot = 14.1551416501596 | epot = -69.3976437968824 | etot = -48.4966726579046 +59000 ekin = 7.07026744299479 | erot = 14.1814435236754 | epot = -69.7483836278278 | etot = -48.4966726611576 +60000 ekin = 7.46321119956124 | erot = 14.1729605115931 | epot = -70.1328443758889 | etot = -48.4966726647345 +61000 ekin = 7.87615620947672 | erot = 14.1225980724399 | epot = -70.4954269501755 | etot = -48.4966726682588 +62000 ekin = 8.26246819545997 | erot = 14.0231891838103 | epot = -70.7823300503894 | etot = -48.4966726711191 +63000 ekin = 8.58419585421983 | erot = 13.8690469944675 | epot = -70.9499155215206 | etot = -48.4966726728333 +64000 ekin = 8.81822702695991 | erot = 13.6575496044141 | epot = -70.9724493044953 | etot = -48.4966726731213 +65000 ekin = 8.95905321200092 | erot = 13.3902699399855 | epot = -70.8459958240507 | etot = -48.4966726720642 +66000 ekin = 9.01708021240235 | erot = 13.073150449433 | epot = -70.5869033319405 | etot = -48.4966726701052 +67000 ekin = 9.01264024181533 | erot = 12.7157756705991 | epot = -70.2250885803061 | etot = -48.4966726678916 +68000 ekin = 8.96786592552677 | erot = 12.3300108275772 | epot = -69.7945494191638 | etot = -48.4966726660598 +69000 ekin = 8.89809230228937 | erot = 11.9282539830634 | epot = -69.3230189502575 | etot = -48.4966726649048 +70000 ekin = 8.80855518919879 | erot = 11.5224663142646 | epot = -68.8276941678881 | etot = -48.4966726644248 +71000 ekin = 8.69498380037548 | erot = 11.1237231983041 | epot = -68.3153796630104 | etot = -48.4966726643308 +72000 ekin = 8.54784464636869 | erot = 10.74237943467 | epot = -67.7868967452231 | etot = -48.4966726641844 +73000 ekin = 8.35855300081186 | erot = 10.3885820115981 | epot = -67.2438076759784 | etot = -48.4966726635684 +74000 ekin = 8.12576446604128 | erot = 10.0727225309052 | epot = -66.6951596591059 | etot = -48.4966726621593 +75000 ekin = 7.85890437579262 | erot = 9.80548509842791 | epot = -66.1610621343386 | etot = -48.4966726601181 +76000 ekin = 7.57852165402649 | erot = 9.597270815368 | epot = -65.6724651268096 | etot = -48.4966726574151 +77000 ekin = 7.31582042129685 | erot = 9.45739858079208 | epot = -65.2698916571085 | etot = -48.4966726550196 +78000 ekin = 7.10323229833916 | erot = 9.3917307433686 | epot = -64.9916356947845 | etot = -48.4966726530768 +79000 ekin = 6.9693721805436 | erot = 9.40218099613615 | epot = -64.8682258285396 | etot = -48.4966726518598 +80000 ekin = 6.93674566763362 | erot = 9.48623430706729 | epot = -64.9196526261965 | etot = -48.4966726514956 +81000 ekin = 7.01925680666671 | erot = 9.63726327568322 | epot = -65.1531927343328 | etot = -48.4966726519829 +82000 ekin = 7.22081712459685 | erot = 9.84564997752258 | epot = -65.5631397554092 | etot = -48.4966726532898 +83000 ekin = 7.53417765386279 | erot = 10.1003599019663 | epot = -66.1312102111943 | etot = -48.4966726553652 +84000 ekin = 7.940290589344 | erot = 10.3905229584646 | epot = -66.8274862058405 | etot = -48.4966726580318 +85000 ekin = 8.40988507522461 | erot = 10.7066512628598 | epot = -67.6132089989631 | etot = -48.4966726608787 +86000 ekin = 8.90877838664784 | erot = 11.0413122902599 | epot = -68.4467633402374 | etot = -48.4966726633297 +87000 ekin = 9.40446727184843 | erot = 11.389212342317 | epot = -69.2903522795771 | etot = -48.4966726654117 +88000 ekin = 9.8664138653362 | erot = 11.7464698262625 | epot = -70.109556357925 | etot = -48.4966726663263 +89000 ekin = 10.2794449749729 | erot = 12.1093351833934 | epot = -70.8854528250632 | etot = -48.496672666697 +90000 ekin = 10.644881863298 | erot = 12.4712192860778 | epot = -71.6127738155153 | etot = -48.4966726661396 +91000 ekin = 10.959237823698 | erot = 12.8213713070339 | epot = -72.2772817984363 | etot = -48.4966726677043 +92000 ekin = 11.1805024607923 | erot = 13.1782323505892 | epot = -72.8554074847635 | etot = -48.4966726733821 +93000 ekin = 11.3486717558855 | erot = 13.488666272359 | epot = -73.3340106985069 | etot = -48.4966726702624 +94000 ekin = 11.4194570018441 | erot = 13.7677249757344 | epot = -73.6838546479548 | etot = -48.4966726703763 +95000 ekin = 11.3899765892415 | erot = 14.0119097397859 | epot = -73.8985589999749 | etot = -48.4966726709475 +96000 ekin = 11.2605951113246 | erot = 14.2148286413578 | epot = -73.972096422542 | etot = -48.4966726698596 +97000 ekin = 11.0445904714311 | erot = 14.3764700204589 | epot = -73.9177331597961 | etot = -48.496672667906 +98000 ekin = 10.7660933774849 | erot = 14.4993108341515 | epot = -73.7620768770615 | etot = -48.4966726654252 +99000 ekin = 10.4555155361554 | erot = 14.5876138558175 | epot = -73.5398020548143 | etot = -48.4966726628415 +100000 ekin = 10.0974774598987 | erot = 14.6249949423906 | epot = -73.2191455720071 | etot = -48.4966731697177 +101000 ekin = 10.0415631096137 | erot = 14.0961872066541 | epot = -72.6344231724507 | etot = -48.4966728561828 +102000 ekin = 10.2892855713202 | erot = 14.012187510498 | epot = -72.7981457142972 | etot = -48.4966726324791 +103000 ekin = 10.030926337016 | erot = 14.0335683972792 | epot = -72.5611673660203 | etot = -48.4966726317251 +104000 ekin = 9.79194699005209 | erot = 14.0507619049247 | epot = -72.3393815271541 | etot = -48.4966726321773 +105000 ekin = 9.56928640949136 | erot = 14.0644676494027 | epot = -72.1304266917122 | etot = -48.4966726328182 +106000 ekin = 9.35843270941694 | erot = 14.0738948863194 | epot = -71.9290002289413 | etot = -48.4966726332049 +107000 ekin = 9.15960205394257 | erot = 14.0781570096048 | epot = -71.7344316966933 | etot = -48.496672633146 +108000 ekin = 8.98058598862051 | erot = 14.0757573495376 | epot = -71.5530159707945 | etot = -48.4966726326364 +109000 ekin = 8.83500010163843 | erot = 14.0641942059689 | epot = -71.3958669399389 | etot = -48.4966726323315 +110000 ekin = 8.73407156167122 | erot = 14.0396159238041 | epot = -71.2703601184354 | etot = -48.49667263296 +111000 ekin = 8.67544983167207 | erot = 13.9967358275336 | epot = -71.1688582943783 | etot = -48.4966726351726 +112000 ekin = 8.6350044076198 | erot = 13.9293053313403 | epot = -71.0609823775569 | etot = -48.4966726385968 +113000 ekin = 8.5704259257829 | erot = 13.8317248404421 | epot = -70.898823408096 | etot = -48.496672641871 +114000 ekin = 8.43989096913563 | erot = 13.7008372464532 | epot = -70.6374008585741 | etot = -48.4966726429852 +115000 ekin = 8.22527688481172 | erot = 13.5374589941368 | epot = -70.259408517006 | etot = -48.4966726380575 +116000 ekin = 7.96055882645664 | erot = 13.3455331437012 | epot = -69.8027646054373 | etot = -48.4966726352795 +117000 ekin = 7.68480617458401 | erot = 13.1328848481121 | epot = -69.3143636549154 | etot = -48.4966726322193 +118000 ekin = 7.42978537710071 | erot = 12.9094282247797 | epot = -68.8358862320104 | etot = -48.4966726301299 +119000 ekin = 7.2137363939324 | erot = 12.6851208042373 | epot = -68.3955298273834 | etot = -48.4966726292136 +120000 ekin = 7.03803293636671 | erot = 12.4697797263412 | epot = -68.0044852916952 | etot = -48.4966726289873 +121000 ekin = 6.8936709264401 | erot = 12.272894951256 | epot = -67.6632385066892 | etot = -48.4966726289932 +122000 ekin = 6.76879687257042 | erot = 12.1027214693544 | epot = -67.3681909710515 | etot = -48.4966726291267 +123000 ekin = 6.6521040717835 | erot = 11.9648592015111 | epot = -67.1136359029295 | etot = -48.4966726296349 +124000 ekin = 6.53115267708844 | erot = 11.8616861164462 | epot = -66.8895114237899 | etot = -48.4966726302553 +125000 ekin = 6.39605544212482 | erot = 11.7907254418549 | epot = -66.6834535155165 | etot = -48.4966726315368 +126000 ekin = 6.23766494395132 | erot = 11.7440508510366 | epot = -66.4783884275686 | etot = -48.4966726325807 +127000 ekin = 6.04911470795132 | erot = 11.711163525569 | epot = -66.2569508666246 | etot = -48.4966726331043 +128000 ekin = 5.83208869215098 | erot = 11.682213880146 | epot = -66.0109752050972 | etot = -48.4966726328002 +129000 ekin = 5.59955533756658 | erot = 11.6485505375886 | epot = -65.7447785065467 | etot = -48.4966726313915 +130000 ekin = 5.37616547346342 | erot = 11.6055192857393 | epot = -65.4783573884614 | etot = -48.4966726292587 +131000 ekin = 5.19621347260189 | erot = 11.5523382042858 | epot = -65.2452243036203 | etot = -48.4966726267326 +132000 ekin = 5.09512855427621 | erot = 11.4915853273382 | epot = -65.0833865066928 | etot = -48.4966726250784 +133000 ekin = 5.09593793196195 | erot = 11.4254654000436 | epot = -65.0180759559376 | etot = -48.4966726239321 +134000 ekin = 5.21315400669044 | erot = 11.3572216289393 | epot = -65.0670482589978 | etot = -48.4966726233681 +135000 ekin = 5.45274887458444 | erot = 11.2905481952009 | epot = -65.2399696930873 | etot = -48.4966726233019 +136000 ekin = 5.81359277202082 | erot = 11.2291159416501 | epot = -65.5393813373533 | etot = -48.4966726236824 +137000 ekin = 6.28595091476304 | erot = 11.1752215008227 | epot = -65.9578450445987 | etot = -48.496672629013 +138000 ekin = 6.83489595318816 | erot = 11.123880412668 | epot = -66.4554489962854 | etot = -48.4966726304292 +139000 ekin = 7.43298982213957 | erot = 11.0759557714594 | epot = -67.0056182256037 | etot = -48.4966726320047 +140000 ekin = 8.05423567523354 | erot = 11.0338915539243 | epot = -67.584799863096 | etot = -48.4966726339382 +141000 ekin = 8.66814450976643 | erot = 10.9995435661271 | epot = -68.1643607123582 | etot = -48.4966726364646 +142000 ekin = 9.23299211625417 | erot = 10.9739956101673 | epot = -68.7036603674048 | etot = -48.4966726409833 +143000 ekin = 9.69542810759758 | erot = 10.9568256540412 | epot = -69.148926406631 | etot = -48.4966726449922 +144000 ekin = 10.0035712730501 | erot = 10.9455251640244 | epot = -69.4457690858196 | etot = -48.4966726487451 +145000 ekin = 10.1140173167571 | erot = 10.9367967497628 | epot = -69.5474867174164 | etot = -48.4966726508964 +146000 ekin = 10.010255193474 | erot = 10.9282120719387 | epot = -69.4351399151878 | etot = -48.4966726497751 +147000 ekin = 9.72372844852437 | erot = 10.9204908015157 | epot = -69.1408918942985 | etot = -48.4966726442584 +148000 ekin = 9.34553092121529 | erot = 10.9194622742203 | epot = -68.7616658304598 | etot = -48.4966726350242 +149000 ekin = 9.01308307721587 | erot = 10.9361646162974 | epot = -68.4459203187324 | etot = -48.4966726252192 +150000 ekin = 8.865564916199 | erot = 10.9838242848979 | epot = -68.3460618203819 | etot = -48.496672619285 +151000 ekin = 8.98562593113232 | erot = 11.0721207188499 | epot = -68.5544192701777 | etot = -48.4966726201955 +152000 ekin = 9.36317382414728 | erot = 11.2013283048009 | epot = -69.0611747563319 | etot = -48.4966726273838 +153000 ekin = 9.90592399926709 | erot = 11.3597169983851 | epot = -69.762313634926 | etot = -48.4966726372738 +154000 ekin = 10.4876718007884 | erot = 11.5259908274829 | epot = -70.5103352740072 | etot = -48.4966726457359 +155000 ekin = 11.0014546611185 | erot = 11.6755859722271 | epot = -71.1737132837587 | etot = -48.4966726504131 +156000 ekin = 11.3882148349958 | erot = 11.7874454844493 | epot = -71.6723329709515 | etot = -48.4966726515063 +157000 ekin = 11.6329719121599 | erot = 11.8481298115872 | epot = -71.9777743743921 | etot = -48.496672650645 +158000 ekin = 11.743699781619 | erot = 11.852602482575 | epot = -72.0929749132267 | etot = -48.4966726490327 +159000 ekin = 11.7357219121817 | erot = 11.8034015633403 | epot = -72.035796122213 | etot = -48.4966726466911 +160000 ekin = 11.6305552644523 | erot = 11.7096700273735 | epot = -71.8368979351533 | etot = -48.4966726433274 +161000 ekin = 11.4596686193139 | erot = 11.5857134121787 | epot = -71.5420546707695 | etot = -48.496672639277 +162000 ekin = 11.2620233891936 | erot = 11.448373844929 | epot = -71.2070698695242 | etot = -48.4966726354016 +163000 ekin = 11.0755659765656 | erot = 11.3138001976418 | epot = -70.8860388066474 | etot = -48.49667263244 +164000 ekin = 10.9292960811459 | erot = 11.1949564931563 | epot = -70.6209252049759 | etot = -48.4966726306737 +165000 ekin = 10.8401906864875 | erot = 11.1006151382457 | epot = -70.4374784546595 | etot = -48.4966726299263 +166000 ekin = 10.8146651780986 | erot = 11.035675846272 | epot = -70.3470136542456 | etot = -48.496672629875 +167000 ekin = 10.8520567567864 | erot = 11.0022539306528 | epot = -70.3509833175924 | etot = -48.4966726301532 +168000 ekin = 10.9484894336274 | erot = 11.0010183041617 | epot = -70.4461803682569 | etot = -48.4966726304677 +169000 ekin = 11.0998937027386 | erot = 11.0324366339792 | epot = -70.6290029673671 | etot = -48.4966726306493 +170000 ekin = 11.303483973301 | erot = 11.0977053912599 | epot = -70.8978619952531 | etot = -48.4966726306922 +171000 ekin = 11.5572307267885 | erot = 11.1992212781623 | epot = -71.2531246357255 | etot = -48.4966726307747 +172000 ekin = 11.8571464638408 | erot = 11.340530780689 | epot = -71.6943498757676 | etot = -48.4966726312377 +173000 ekin = 12.1927097200976 | erot = 11.5257889190942 | epot = -72.2151712717163 | etot = -48.4966726325245 +174000 ekin = 12.5417902291443 | erot = 11.758840169329 | epot = -72.7973030335596 | etot = -48.4966726350863 +175000 ekin = 12.8647095032793 | erot = 12.0421936377307 | epot = -73.4035757801782 | etot = -48.4966726391682 +176000 ekin = 13.1024197132925 | erot = 12.3759769580596 | epot = -73.9750693159967 | etot = -48.4966726446446 +177000 ekin = 13.190718096856 | erot = 12.7566551418151 | epot = -74.4440458869535 | etot = -48.4966726482824 +178000 ekin = 13.05264922196 | erot = 13.1773711164485 | epot = -74.7266929933934 | etot = -48.4966726549849 +179000 ekin = 12.2089794588745 | erot = 13.5830164197223 | epot = -74.2886682061569 | etot = -48.4966723275601 +180000 ekin = 11.9004068675239 | erot = 14.0870661177297 | epot = -74.4841455891972 | etot = -48.4966726039435 +181000 ekin = 10.8654768903692 | erot = 14.5861339869459 | epot = -73.9482834733432 | etot = -48.4966725960281 +182000 ekin = 9.66028270695138 | erot = 15.1104289206579 | epot = -73.2673842110059 | etot = -48.4966725833966 +183000 ekin = 8.48066280387605 | erot = 15.6673690821393 | epot = -72.6447044561308 | etot = -48.4966725701155 +184000 ekin = 7.52630413851929 | erot = 16.2665624203507 | epot = -72.2895391199349 | etot = -48.4966725610649 +185000 ekin = 6.93646433276123 | erot = 16.9124293952412 | epot = -72.3455662872057 | etot = -48.4966725592033 +186000 ekin = 6.75402182356136 | erot = 17.5959531882619 | epot = -72.8466475760996 | etot = -48.4966725642764 +187000 ekin = 6.93176584306106 | erot = 18.2901076459546 | epot = -73.7185460628698 | etot = -48.4966725738541 +188000 ekin = 7.36496175936816 | erot = 18.9517169220489 | epot = -74.8133512665733 | etot = -48.4966725851563 +189000 ekin = 7.92587452891987 | erot = 19.5289159490217 | epot = -75.9514630739328 | etot = -48.4966725959912 +190000 ekin = 8.48887345555899 | erot = 19.9711008208249 | epot = -76.9566468811629 | etot = -48.4966726047791 +191000 ekin = 8.94279744307637 | erot = 20.2387056809853 | epot = -77.6781757356946 | etot = -48.4966726116329 +192000 ekin = 9.20220030816187 | erot = 20.3101038067633 | epot = -78.0089767286117 | etot = -48.4966726136866 +193000 ekin = 9.22639739330518 | erot = 20.1841068563623 | epot = -77.9071768610927 | etot = -48.4966726114252 +194000 ekin = 9.02106352746558 | erot = 19.879840012452 | epot = -77.3975761450875 | etot = -48.4966726051699 +195000 ekin = 8.63698690390024 | erot = 19.4322506720419 | epot = -76.5659101722172 | etot = -48.4966725962751 +196000 ekin = 8.15745599944877 | erot = 18.8847381250292 | epot = -75.5388667111713 | etot = -48.4966725866933 +197000 ekin = 7.6777584189192 | erot = 18.2815207246711 | epot = -74.4559517216657 | etot = -48.4966725780754 +198000 ekin = 7.28589102711843 | erot = 17.6623826120232 | epot = -73.4449462104515 | etot = -48.4966725713098 +199000 ekin = 7.05017610428617 | erot = 17.0606063919737 | epot = -72.6074550629725 | etot = -48.4966725667126 +200000 ekin = 7.01285264528771 | erot = 16.5030180881871 | epot = -72.0125432979054 | etot = -48.4966725644306 +201000 ekin = 7.18628302948149 | erot = 16.0106066265263 | epot = -71.6935622206016 | etot = -48.4966725645938 +202000 ekin = 7.55028085659507 | erot = 15.5985035867492 | epot = -71.6454570106341 | etot = -48.4966725672899 +203000 ekin = 8.05261783917546 | erot = 15.2753610695144 | epot = -71.8246514807947 | etot = -48.4966725721048 +204000 ekin = 8.61587119719168 | erot = 15.0430481939185 | epot = -72.1555919691966 | etot = -48.4966725780864 +205000 ekin = 9.15150139881355 | erot = 14.8972623538548 | epot = -72.5454363365197 | etot = -48.4966725838514 +206000 ekin = 9.57853091802685 | erot = 14.8296218061963 | epot = -72.904825312253 | etot = -48.4966725880299 +207000 ekin = 9.84110469117133 | erot = 14.8306579376118 | epot = -73.1684352185348 | etot = -48.4966725897516 +208000 ekin = 9.91915380070236 | erot = 14.8924578832506 | epot = -73.3082842728947 | etot = -48.4966725889417 +209000 ekin = 9.82907930165538 | erot = 15.009695181568 | epot = -73.335447069535 | etot = -48.4966725863117 +210000 ekin = 9.61485280029918 | erot = 15.1785174137095 | epot = -73.2900427971273 | etot = -48.4966725831186 +211000 ekin = 9.33255453637681 | erot = 15.3937274488317 | epot = -73.2229545659769 | etot = -48.4966725807684 +212000 ekin = 9.03298062727245 | erot = 15.645385712317 | epot = -73.1750389199433 | etot = -48.4966725803539 +213000 ekin = 8.74801774645706 | erot = 15.9162328155355 | epot = -73.160923144197 | etot = -48.4966725822045 +214000 ekin = 8.48645509186844 | erot = 16.181037260622 | epot = -73.1641649379154 | etot = -48.4966725854249 +215000 ekin = 8.24361394372388 | erot = 16.4085443498284 | epot = -73.1488308822362 | etot = -48.4966725886839 +216000 ekin = 8.01644140640109 | erot = 16.567190486037 | epot = -73.080304482111 | etot = -48.4966725896729 +217000 ekin = 7.82443857147227 | erot = 16.6321169295439 | epot = -72.9532280885845 | etot = -48.4966725875684 +218000 ekin = 7.71607328585115 | erot = 16.5899557796661 | epot = -72.8027016494467 | etot = -48.4966725839295 +219000 ekin = 7.75310717264871 | erot = 16.4350572743126 | epot = -72.6848370278581 | etot = -48.4966725808969 +220000 ekin = 7.98143888037879 | erot = 16.1675107350278 | epot = -72.6456221958543 | etot = -48.4966725804477 +221000 ekin = 8.40773648375345 | erot = 15.7897008204062 | epot = -72.6941098869361 | etot = -48.4966725827765 +222000 ekin = 8.99748090378716 | erot = 15.3051579237926 | epot = -72.7993114139564 | etot = -48.4966725863767 +223000 ekin = 9.69291742679692 | erot = 14.7208372414052 | epot = -72.9104272575021 | etot = -48.4966725893 +224000 ekin = 10.4359945859782 | erot = 14.0505863380194 | epot = -72.9832535144518 | etot = -48.4966725904542 +225000 ekin = 11.1813440324308 | erot = 13.3180094413787 | epot = -72.996026064094 | etot = -48.4966725902845 +226000 ekin = 11.8899174093651 | erot = 12.5555741904319 | epot = -72.9421641905593 | etot = -48.4966725907622 +227000 ekin = 12.5083401208548 | erot = 11.7991557925081 | epot = -72.8041685069196 | etot = -48.4966725935567 +228000 ekin = 12.9540489024056 | erot = 11.0813711809714 | epot = -72.5320926818165 | etot = -48.4966725984396 +229000 ekin = 13.1250482768505 | erot = 10.4265507754497 | epot = -72.0482716553169 | etot = -48.4966726030167 +230000 ekin = 12.9354776786789 | erot = 9.84937329189316 | epot = -71.2815235748201 | etot = -48.496672604248 +231000 ekin = 12.3571979238697 | erot = 9.35664487116824 | epot = -70.2105153953948 | etot = -48.4966726003569 +232000 ekin = 11.441378635533 | erot = 8.95013763084956 | epot = -68.8881888585135 | etot = -48.4966725921309 +233000 ekin = 10.306860836762 | erot = 8.62874527756515 | epot = -67.4322786963308 | etot = -48.4966725820036 +234000 ekin = 9.10484994367511 | erot = 8.38947611811251 | epot = -65.9909986342493 | etot = -48.4966725724617 +235000 ekin = 7.97762335600863 | erot = 8.2279605743492 | epot = -64.7022564960577 | etot = -48.4966725656998 +236000 ekin = 7.0304183366733 | erot = 8.14060898682625 | epot = -63.6676998849092 | etot = -48.4966725614097 +237000 ekin = 6.3323277859341 | erot = 8.12400287134693 | epot = -62.9530032163567 | etot = -48.4966725590757 +238000 ekin = 5.92140822285225 | erot = 8.17513077744184 | epot = -62.5932115585199 | etot = -48.4966725582258 +239000 ekin = 5.81123122340632 | erot = 8.29054157425132 | epot = -62.5984453565715 | etot = -48.4966725589139 +240000 ekin = 5.99217826069117 | erot = 8.4648979936537 | epot = -62.9537488157034 | etot = -48.4966725613585 +241000 ekin = 6.43109156575349 | erot = 8.68961368249095 | epot = -63.6173778141204 | etot = -48.4966725658759 +242000 ekin = 7.06756407119338 | erot = 8.95153614482818 | epot = -64.5157727888128 | etot = -48.4966725727912 +243000 ekin = 7.81639319361071 | erot = 9.23207829014713 | epot = -65.5451440641925 | etot = -48.4966725804347 +244000 ekin = 8.58044212002104 | erot = 9.50948701565513 | epot = -66.5866017229663 | etot = -48.4966725872901 +245000 ekin = 9.26871916861867 | erot = 9.75990826682941 | epot = -67.5253000301858 | etot = -48.4966725947377 +246000 ekin = 9.78946573666749 | erot = 9.96525866121197 | epot = -68.2513969980116 | etot = -48.4966726001321 +247000 ekin = 10.0743388396476 | erot = 10.1147521472294 | epot = -68.6857635892695 | etot = -48.4966726023925 +248000 ekin = 10.0941079494609 | erot = 10.2065328815033 | epot = -68.7973134320029 | etot = -48.4966726010388 +249000 ekin = 9.86393967731197 | erot = 10.2475258665404 | epot = -68.6081381410575 | etot = -48.4966725972051 +250000 ekin = 9.43636984426512 | erot = 10.2506637078824 | epot = -68.1837061428591 | etot = -48.4966725907116 +251000 ekin = 8.89229868578636 | erot = 10.232334609138 | epot = -67.6213058787997 | etot = -48.4966725838753 +252000 ekin = 8.31943898663656 | erot = 10.2075884963066 | epot = -67.0237000610926 | etot = -48.4966725781494 +253000 ekin = 7.79276077495193 | erot = 10.1873587545281 | epot = -66.4767921038599 | etot = -48.4966725743798 +254000 ekin = 7.36152147186344 | erot = 10.1778229232089 | epot = -66.0360169681652 | etot = -48.4966725730929 +255000 ekin = 7.04416809512428 | erot = 10.181248194185 | epot = -65.7220888627672 | etot = -48.4966725734579 +256000 ekin = 6.83530017399278 | erot = 10.1962922388045 | epot = -65.5282649876823 | etot = -48.496672574885 +257000 ekin = 6.71442148099541 | erot = 10.2200504443756 | epot = -65.4311445018447 | etot = -48.4966725764737 +258000 ekin = 6.65781764563524 | erot = 10.2492124175324 | epot = -65.4037026408317 | etot = -48.4966725776641 +259000 ekin = 6.64642051201687 | erot = 10.2806008774797 | epot = -65.4236939679375 | etot = -48.4966725784409 +260000 ekin = 6.66675395816299 | erot = 10.3110375472883 | epot = -65.4744640845755 | etot = -48.4966725791242 +261000 ekin = 6.70841492604686 | erot = 10.337872125544 | epot = -65.5429596307914 | etot = -48.4966725792006 +262000 ekin = 6.7627561946648 | erot = 10.3595239082592 | epot = -65.618952682721 | etot = -48.496672579797 +263000 ekin = 6.82191301036426 | erot = 10.3716898912795 | epot = -65.690275481472 | etot = -48.4966725798283 +264000 ekin = 6.88504914962626 | erot = 10.3708999773069 | epot = -65.7526217059619 | etot = -48.4966725790287 +265000 ekin = 6.960898286708 | erot = 10.3558192629975 | epot = -65.8133901272671 | etot = -48.4966725775615 +266000 ekin = 7.06529185645044 | erot = 10.3276065183191 | epot = -65.8895709506868 | etot = -48.4966725759173 +267000 ekin = 7.21505088334997 | erot = 10.2893497391616 | epot = -66.0010731971453 | etot = -48.4966725746338 +268000 ekin = 7.42137725346334 | erot = 10.2450818723159 | epot = -66.1631316998746 | etot = -48.4966725740954 +269000 ekin = 7.68524329715843 | erot = 10.1988935008372 | epot = -66.3808093724379 | etot = -48.4966725744423 +270000 ekin = 7.99580948969528 | erot = 10.154449265304 | epot = -66.6469313305823 | etot = -48.496672575583 +271000 ekin = 8.3319048512179 | erot = 10.1151435011367 | epot = -66.9437209293965 | etot = -48.4966725770419 +272000 ekin = 8.66610587594003 | erot = 10.0856409418549 | epot = -67.2484193966209 | etot = -48.4966725788259 +273000 ekin = 8.97042145762764 | erot = 10.0690324252393 | epot = -67.536126463092 | etot = -48.4966725802251 +274000 ekin = 9.22287683295388 | erot = 10.0690361391239 | epot = -67.788585552836 | etot = -48.4966725807582 +275000 ekin = 9.41389302944299 | erot = 10.0906946031174 | epot = -68.0012602127847 | etot = -48.4966725802242 +276000 ekin = 9.54942761495552 | erot = 10.1400083113636 | epot = -68.1861085051145 | etot = -48.4966725787954 +277000 ekin = 9.64913594524363 | erot = 10.2229042121193 | epot = -68.3687127344001 | etot = -48.4966725770371 +278000 ekin = 9.73935192458056 | erot = 10.3435700154574 | epot = -68.5795945157817 | etot = -48.4966725757437 +279000 ekin = 9.84298152732214 | erot = 10.5026140404983 | epot = -68.8422681434335 | etot = -48.496672575613 +280000 ekin = 9.97046187703876 | erot = 10.6957212898499 | epot = -69.1628557437704 | etot = -48.4966725768818 +281000 ekin = 10.1137684706567 | erot = 10.9135096018649 | epot = -69.5239506554729 | etot = -48.4966725829514 +282000 ekin = 10.2288689015359 | erot = 11.142271992086 | epot = -69.8678134801518 | etot = -48.4966725865298 +283000 ekin = 10.2769463821851 | erot = 11.3646568092211 | epot = -70.1382757810248 | etot = -48.4966725896187 +284000 ekin = 10.2298350175167 | erot = 11.5634949517874 | epot = -70.290002560938 | etot = -48.496672591634 +285000 ekin = 10.0723248849016 | erot = 11.7243250964783 | epot = -70.2933225737757 | etot = -48.4966725923958 +286000 ekin = 9.80394054069748 | erot = 11.8369977519972 | epot = -70.137610884751 | etot = -48.4966725920563 +287000 ekin = 9.43655233181395 | erot = 11.8964493797703 | epot = -69.8296743025074 | etot = -48.4966725909231 +288000 ekin = 8.99013271753932 | erot = 11.9027405791585 | epot = -69.3895458860148 | etot = -48.4966725893169 +289000 ekin = 8.48857673810637 | erot = 11.860522637167 | epot = -68.8457719627796 | etot = -48.4966725875062 +290000 ekin = 7.95651311705559 | erot = 11.7780720781063 | epot = -68.2312577808377 | etot = -48.4966725856758 +291000 ekin = 7.41785902588673 | erot = 11.6660397038494 | epot = -67.5805713135416 | etot = -48.4966725838055 +292000 ekin = 6.89736764547106 | erot = 11.5361414718397 | epot = -66.9301816989046 | etot = -48.4966725815939 +293000 ekin = 6.42572947191051 | erot = 11.4000701849624 | epot = -66.322472235463 | etot = -48.4966725785901 +294000 ekin = 6.04578762670029 | erot = 11.268773141137 | epot = -65.811233342478 | etot = -48.4966725746408 +295000 ekin = 5.81372000921063 | erot = 11.1519540391863 | epot = -65.4623466187971 | etot = -48.4966725704001 +296000 ekin = 5.78868895653423 | erot = 11.0574288852487 | epot = -65.3427904091971 | etot = -48.4966725674142 +297000 ekin = 6.01086247217247 | erot = 10.9900621222574 | epot = -65.4975971618444 | etot = -48.4966725674145 +298000 ekin = 6.47793511118133 | erot = 10.9505151838958 | epot = -65.9251228662866 | etot = -48.4966725712095 +299000 ekin = 7.13485226401429 | erot = 10.9343849130194 | epot = -66.5659097551344 | etot = -48.4966725781007 +300000 ekin = 7.88433986357019 | erot = 10.9323127586099 | epot = -67.3133252084237 | etot = -48.4966725862436 +301000 ekin = 8.61282845355444 | erot = 10.9313732714822 | epot = -68.0408743185901 | etot = -48.4966725935534 +302000 ekin = 9.219084402774 | erot = 10.9175582659957 | epot = -68.6333152672212 | etot = -48.4966725984515 +303000 ekin = 9.63516616614934 | erot = 10.8787665670547 | epot = -69.0106053334088 | etot = -48.4966726002047 +304000 ekin = 9.83543476976498 | erot = 10.8074962358075 | epot = -69.1396036043513 | etot = -48.4966725987789 +305000 ekin = 9.83532020705529 | erot = 10.7023193346032 | epot = -69.034312136557 | etot = -48.4966725948985 +306000 ekin = 9.6814509355921 | erot = 10.5677982811905 | epot = -68.7459218064291 | etot = -48.4966725896465 +307000 ekin = 9.43697927068364 | erot = 10.412994542271 | epot = -68.3466463972002 | etot = -48.4966725842456 +308000 ekin = 9.1661724436502 | erot = 10.249162357816 | epot = -67.9120073811322 | etot = -48.496672579666 +309000 ekin = 8.92159986059768 | erot = 10.0874162912603 | epot = -67.5056887285244 | etot = -48.4966725766665 +310000 ekin = 8.73563094101779 | erot = 9.93715103612976 | epot = -67.169454552413 | etot = -48.4966725752654 +311000 ekin = 8.61913259831869 | erot = 9.80527711010105 | epot = -66.9210822837978 | etot = -48.496672575378 +312000 ekin = 8.56355763431388 | erot = 9.69617071427367 | epot = -66.7564009251145 | etot = -48.496672576527 +313000 ekin = 8.54744454671114 | erot = 9.61223302156675 | epot = -66.656350146386 | etot = -48.4966725781081 +314000 ekin = 8.54471031362155 | erot = 9.55468856182909 | epot = -66.5960714549809 | etot = -48.4966725795302 +315000 ekin = 8.53582675046024 | erot = 9.52360081783917 | epot = -66.5561001483586 | etot = -48.4966725800592 +316000 ekin = 8.50947902804238 | erot = 9.51910773889645 | epot = -66.5252593469976 | etot = -48.4966725800588 +317000 ekin = 8.46528361606335 | erot = 9.54310287691632 | epot = -66.5050590717948 | etot = -48.4966725788152 +318000 ekin = 8.42148334759255 | erot = 9.59812356340114 | epot = -66.516279487557 | etot = -48.4966725765634 +319000 ekin = 8.41172051683949 | erot = 9.68666529073887 | epot = -66.5950583815213 | etot = -48.4966725739429 +320000 ekin = 8.47631024947879 | erot = 9.81010411287476 | epot = -66.783086934221 | etot = -48.4966725718674 +321000 ekin = 8.64981485684306 | erot = 9.9675001491197 | epot = -67.1139875771924 | etot = -48.4966725712296 +322000 ekin = 8.94886501910658 | erot = 10.1545796242746 | epot = -67.600117215931 | etot = -48.4966725725498 +323000 ekin = 9.36436094196047 | erot = 10.3629464345309 | epot = -68.2239799526371 | etot = -48.4966725761457 +324000 ekin = 9.85762299120414 | erot = 10.5807030497715 | epot = -68.9349986230914 | etot = -48.4966725821158 +325000 ekin = 10.3675336373 | erot = 10.7915336066581 | epot = -69.6557398309782 | etot = -48.4966725870201 +326000 ekin = 10.8169039904013 | erot = 10.978074903065 | epot = -70.2916514882432 | etot = -48.4966725947768 +327000 ekin = 11.1080827251222 | erot = 11.1278633890798 | epot = -70.7326187146627 | etot = -48.4966726004607 +328000 ekin = 11.1668072002134 | erot = 11.235581979125 | epot = -70.8990617814974 | etot = -48.496672602159 +329000 ekin = 10.967403256575 | erot = 11.3047655940369 | epot = -70.768841449533 | etot = -48.4966725989211 +330000 ekin = 10.5471219087206 | erot = 11.3459152750598 | epot = -70.3897097753988 | etot = -48.4966725916185 +331000 ekin = 9.99817977282685 | erot = 11.3709343469158 | epot = -69.8657867027404 | etot = -48.4966725829977 +332000 ekin = 9.43640210775953 | erot = 11.3868472546905 | epot = -69.319921938477 | etot = -48.496672576027 +333000 ekin = 8.96275314870339 | erot = 11.3930028323391 | epot = -68.8524285534048 | etot = -48.4966725723623 +334000 ekin = 8.63845657349899 | erot = 11.382764726995 | epot = -68.5178938722069 | etot = -48.4966725717129 +335000 ekin = 8.47696736446511 | erot = 11.3460820194054 | epot = -68.319721959873 | etot = -48.4966725760025 +336000 ekin = 8.45129453002892 | erot = 11.2716956100397 | epot = -68.2196627183618 | etot = -48.4966725782932 +337000 ekin = 8.52855094859156 | erot = 11.1567863477114 | epot = -68.1820098764486 | etot = -48.4966725801456 +338000 ekin = 8.67667036350068 | erot = 11.0029242666523 | epot = -68.1762672115904 | etot = -48.4966725814374 +339000 ekin = 8.86840718542409 | erot = 10.8141117179581 | epot = -68.1791914857634 | etot = -48.4966725823812 +340000 ekin = 9.08074049345216 | erot = 10.5949858590956 | epot = -68.17239893578 | etot = -48.4966725832323 +341000 ekin = 9.29280025523327 | erot = 10.3497144840385 | epot = -68.1391873233698 | etot = -48.4966725840981 +342000 ekin = 9.48478364390527 | erot = 10.0817821314149 | epot = -68.0632383602007 | etot = -48.4966725848805 +343000 ekin = 9.6388959972346 | erot = 9.79448397039704 | epot = -67.9300525529737 | etot = -48.4966725853421 +344000 ekin = 9.74179750087265 | erot = 9.49171920192241 | epot = -67.7301892880477 | etot = -48.4966725852527 +345000 ekin = 9.78689625540344 | erot = 9.17855510439542 | epot = -67.462123944412 | etot = -48.4966725846132 +346000 ekin = 9.77487619975293 | erot = 8.86098115600662 | epot = -67.132529939332 | etot = -48.4966725835724 +347000 ekin = 9.71190434737071 | erot = 8.54542801625908 | epot = -66.7540049460671 | etot = -48.4966725824373 +348000 ekin = 9.60626623884699 | erot = 8.23797752711893 | epot = -66.3409163474607 | etot = -48.4966725814948 +349000 ekin = 9.46512205486322 | erot = 7.94382241625456 | epot = -65.9056170520253 | etot = -48.4966725809075 +350000 ekin = 9.29263921345323 | erot = 7.66718775568181 | epot = -65.4564995497893 | etot = -48.4966725806542 +351000 ekin = 9.0903070404026 | erot = 7.41172558152282 | epot = -64.998705202447 | etot = -48.4966725805216 +352000 ekin = 8.85964507192677 | erot = 7.18116708497219 | epot = -64.5374847370494 | etot = -48.4966725801504 +353000 ekin = 8.60706719314483 | erot = 6.97993996547515 | epot = -64.0836797376537 | etot = -48.4966725790337 +354000 ekin = 8.35365998681131 | erot = 6.81451510367391 | epot = -63.6648476658683 | etot = -48.4966725753831 +355000 ekin = 8.13817060770625 | erot = 6.6931662282831 | epot = -63.3280094087312 | etot = -48.4966725727419 +356000 ekin = 8.00303344820868 | erot = 6.62071403033337 | epot = -63.1204200476389 | etot = -48.4966725690968 +357000 ekin = 8.00329594806041 | erot = 6.60119920908672 | epot = -63.1011677226111 | etot = -48.496672565464 +358000 ekin = 8.19390069545826 | erot = 6.63655005195628 | epot = -63.3271233108348 | etot = -48.4966725634203 +359000 ekin = 8.60851483671878 | erot = 6.72479591292301 | epot = -63.8299833140608 | etot = -48.496672564419 +360000 ekin = 9.24022555647312 | erot = 6.85875874178493 | epot = -64.5956568672227 | etot = -48.4966725689646 +361000 ekin = 10.0343517665785 | erot = 7.02601171009903 | epot = -65.5570360531846 | etot = -48.4966725765071 +362000 ekin = 10.8949623485542 | erot = 7.21007448014018 | epot = -66.6017094133803 | etot = -48.496672584686 +363000 ekin = 11.7154060072145 | erot = 7.39407842263496 | epot = -67.6061570205514 | etot = -48.496672590702 +364000 ekin = 12.4057223336305 | erot = 7.56453665261263 | epot = -68.4669315836164 | etot = -48.4966725973732 +365000 ekin = 12.8900700952475 | erot = 7.71262358050216 | epot = -69.0993662750096 | etot = -48.4966725992599 +366000 ekin = 13.1382701917133 | erot = 7.83636021669752 | epot = -69.4713030060874 | etot = -48.4966725976766 +367000 ekin = 13.1662433494503 | erot = 7.94108342049927 | epot = -69.6039993640878 | etot = -48.4966725941383 +368000 ekin = 13.0216257321896 | erot = 8.03746300617804 | epot = -69.5557613270778 | etot = -48.4966725887102 +369000 ekin = 12.769963920499 | erot = 8.13884083903498 | epot = -69.405477342997 | etot = -48.496672583463 +370000 ekin = 12.4763633940696 | erot = 8.2585280704997 | epot = -69.2315640444229 | etot = -48.4966725798536 +371000 ekin = 12.1883522141413 | erot = 8.40712894600212 | epot = -69.0921537379891 | etot = -48.4966725778457 +372000 ekin = 11.9337668266525 | erot = 8.59209712213029 | epot = -69.0225365257159 | etot = -48.4966725769331 +373000 ekin = 11.7268114357317 | erot = 8.81820188225653 | epot = -69.0416858943681 | etot = -48.4966725763799 +374000 ekin = 11.5751062922188 | erot = 9.08799140196232 | epot = -69.1597702703438 | etot = -48.4966725761626 +375000 ekin = 11.4816771194436 | erot = 9.40179119698527 | epot = -69.38014089299 | etot = -48.4966725765611 +376000 ekin = 11.4415244462805 | erot = 9.75725267435965 | epot = -69.6954496986156 | etot = -48.4966725779755 +377000 ekin = 11.4364317357126 | erot = 10.1487019288331 | epot = -70.0818062452646 | etot = -48.496672580719 +378000 ekin = 11.4326847178842 | erot = 10.5666289070383 | epot = -70.495986208938 | etot = -48.4966725840156 +379000 ekin = 11.3879261245754 | erot = 10.9960382478821 | epot = -70.8806369610855 | etot = -48.496672588628 +380000 ekin = 11.2500883027076 | erot = 11.4211944009824 | epot = -71.1679552964707 | etot = -48.4966725927807 +381000 ekin = 10.9726921230238 | erot = 11.8269291033838 | epot = -71.2962938221308 | etot = -48.4966725957232 +382000 ekin = 10.5281602154609 | erot = 12.1993149200657 | epot = -71.2241477322819 | etot = -48.4966725967553 +383000 ekin = 9.91669157186262 | erot = 12.5275908716705 | epot = -70.9409550387754 | etot = -48.4966725952423 +384000 ekin = 9.17301492866742 | erot = 12.8043890136623 | epot = -70.4740765341201 | etot = -48.4966725917904 +385000 ekin = 8.36601181966867 | erot = 13.0251847436305 | epot = -69.88786914869 | etot = -48.4966725853908 +386000 ekin = 7.59336935507729 | erot = 13.1937587055513 | epot = -69.2838006385062 | etot = -48.4966725778776 +387000 ekin = 6.96355937774547 | erot = 13.3174316291699 | epot = -68.7776635784017 | etot = -48.4966725714863 +388000 ekin = 6.56667711256593 | erot = 13.4028350179065 | epot = -68.4661846988466 | etot = -48.4966725683742 +389000 ekin = 6.44526911466385 | erot = 13.452341630637 | epot = -68.3942833608618 | etot = -48.4966726155609 +390000 ekin = 6.40022004919714 | erot = 13.5413190039884 | epot = -68.4382116193256 | etot = -48.49667256614 +391000 ekin = 6.74670657780069 | erot = 13.6308036789756 | epot = -68.8741828738666 | etot = -48.4966726170903 +392000 ekin = 7.27053910735973 | erot = 13.5318497226336 | epot = -69.299061444391 | etot = -48.4966726143977 +393000 ekin = 7.84211066747953 | erot = 13.3471669898581 | epot = -69.6859502752907 | etot = -48.496672617953 +394000 ekin = 8.41137168864405 | erot = 13.0851416289724 | epot = -69.9931859369742 | etot = -48.4966726193577 +395000 ekin = 8.94777378650342 | erot = 12.7509585841179 | epot = -70.1954049895143 | etot = -48.4966726188929 +396000 ekin = 9.44412388897363 | erot = 12.3562529221338 | epot = -70.2970494281978 | etot = -48.4966726170903 +397000 ekin = 9.91050995598383 | erot = 11.9175382863925 | epot = -70.3247208568974 | etot = -48.4966726145211 +398000 ekin = 10.3672265667985 | erot = 11.4545225019349 | epot = -70.3184216803495 | etot = -48.4966726116161 +399000 ekin = 10.8377881061497 | erot = 10.9888166293627 | epot = -70.3232773446045 | etot = -48.4966726090921 +400000 ekin = 11.3412083656195 | erot = 10.5421455765466 | epot = -70.3800265495115 | etot = -48.4966726073453 +401000 ekin = 11.8856989725412 | erot = 10.1353050509662 | epot = -70.5176766301703 | etot = -48.4966726066628 +402000 ekin = 12.4648693384634 | erot = 9.78704273789977 | epot = -70.7485846834754 | etot = -48.4966726071122 +403000 ekin = 13.0574032172191 | erot = 9.51287607378396 | epot = -71.0669518996446 | etot = -48.4966726086415 +404000 ekin = 13.6291563424996 | erot = 9.32384163732728 | epot = -71.4496705902089 | etot = -48.496672610382 +405000 ekin = 14.1398204789533 | erot = 9.2249960960061 | epot = -71.8614891889621 | etot = -48.4966726140027 +406000 ekin = 14.5379075448756 | erot = 9.21473993626553 | epot = -72.2493200997454 | etot = -48.4966726186042 +407000 ekin = 14.7678000073509 | erot = 9.28285845910674 | epot = -72.5473310902002 | etot = -48.4966726237426 +408000 ekin = 14.7748392327449 | erot = 9.4128874127938 | epot = -72.6843992735992 | etot = -48.4966726280605 +409000 ekin = 14.5211191199619 | erot = 9.58494933068023 | epot = -72.6027410803212 | etot = -48.496672629679 +410000 ekin = 14.0080722077603 | erot = 9.78050651650688 | epot = -72.2852513515596 | etot = -48.4966726272924 +411000 ekin = 13.2885633490125 | erot = 9.98745844077018 | epot = -71.7726944109714 | etot = -48.4966726211887 +412000 ekin = 12.4602105801987 | erot = 10.2020245096757 | epot = -71.1589077030933 | etot = -48.4966726132189 +413000 ekin = 11.6411968847183 | erot = 10.4265056500499 | epot = -70.564375140538 | etot = -48.4966726057697 +414000 ekin = 10.9403488034326 | erot = 10.6647067440403 | epot = -70.101728148176 | etot = -48.4966726007031 +415000 ekin = 10.4337835958588 | erot = 10.9176175689382 | epot = -69.8480737636831 | etot = -48.4966725988861 +416000 ekin = 10.1537726115972 | erot = 11.1808649833432 | epot = -69.8313101952366 | etot = -48.4966726002962 +417000 ekin = 10.0887098230839 | erot = 11.4440532452565 | epot = -70.0294356728534 | etot = -48.496672604513 +418000 ekin = 10.1900748296287 | erot = 11.691486486043 | epot = -70.3782339258708 | etot = -48.4966726101992 +419000 ekin = 10.3882021396858 | erot = 11.9042621356762 | epot = -70.7891368917029 | etot = -48.4966726163409 +420000 ekin = 10.6068294649459 | erot = 12.0629207258658 | epot = -71.1664228125149 | etot = -48.4966726217032 +421000 ekin = 10.7783620216873 | erot = 12.1507790873922 | epot = -71.4258137343539 | etot = -48.4966726252744 +422000 ekin = 10.8559244969804 | erot = 12.1572275839872 | epot = -71.5098247075458 | etot = -48.4966726265783 +423000 ekin = 10.8187145658879 | erot = 12.0798940410483 | epot = -71.3952812327063 | etot = -48.4966726257701 +424000 ekin = 10.6702271597875 | erot = 11.9248162769282 | epot = -71.0917160601002 | etot = -48.4966726233845 +425000 ekin = 10.4326823761091 | erot = 11.7046834731806 | epot = -70.6340384692427 | etot = -48.4966726199529 +426000 ekin = 10.1418512280332 | erot = 11.4360680199724 | epot = -70.074591863862 | etot = -48.4966726158564 +427000 ekin = 9.84290131625509 | erot = 11.1364780215079 | epot = -69.4760519492879 | etot = -48.4966726115249 +428000 ekin = 9.58662756138332 | erot = 10.821960762199 | epot = -68.9052609309581 | etot = -48.4966726073758 +429000 ekin = 9.42385367708414 | erot = 10.5054247281949 | epot = -68.4259510096258 | etot = -48.4966726043467 +430000 ekin = 9.3932697107341 | erot = 10.1945970633201 | epot = -68.0845393773157 | etot = -48.4966726032615 +431000 ekin = 9.51026104615778 | erot = 9.89118956774573 | epot = -67.8981232184714 | etot = -48.4966726045679 +432000 ekin = 9.76020464999556 | erot = 9.59158522240952 | epot = -67.8484624803521 | etot = -48.496672607947 +433000 ekin = 10.1011132166541 | erot = 9.28935747988458 | epot = -67.8871433087297 | etot = -48.4966726121911 +434000 ekin = 10.477294645398 | erot = 8.97915707053188 | epot = -67.9531243315628 | etot = -48.4966726156329 +435000 ekin = 10.8390965471541 | erot = 8.66047090159804 | epot = -67.9962400658108 | etot = -48.4966726170586 +436000 ekin = 11.1581846566038 | erot = 8.33927074925892 | epot = -67.9941280217146 | etot = -48.4966726158519 +437000 ekin = 11.4322684558217 | erot = 8.02673002723535 | epot = -67.9556710974297 | etot = -48.4966726143726 +438000 ekin = 11.6671720806722 | erot = 7.73476573343809 | epot = -67.8986104279399 | etot = -48.4966726138296 +439000 ekin = 11.8579368223453 | erot = 7.47155579530697 | epot = -67.8261652325874 | etot = -48.4966726149351 +440000 ekin = 11.9818235336916 | erot = 7.23965689692778 | epot = -67.7181530476712 | etot = -48.4966726170518 +441000 ekin = 12.006364309192 | erot = 7.03716778986921 | epot = -67.5402047177844 | etot = -48.4966726187232 +442000 ekin = 11.9008309355917 | erot = 6.85995053948465 | epot = -67.2574540949691 | etot = -48.4966726198928 +443000 ekin = 11.6372457710143 | erot = 6.7022277476632 | epot = -66.8361461367557 | etot = -48.4966726180783 +444000 ekin = 11.2404935703188 | erot = 6.5627400649185 | epot = -66.2999062491644 | etot = -48.496672613927 +445000 ekin = 10.7717210496939 | erot = 6.44292159847087 | epot = -65.7113152554496 | etot = -48.4966726072849 +446000 ekin = 10.3146345400096 | erot = 6.34495994125589 | epot = -65.1562670843396 | etot = -48.4966726030741 +447000 ekin = 9.93895886680335 | erot = 6.2710307219614 | epot = -64.70666218756 | etot = -48.4966725987952 +448000 ekin = 9.70550645607552 | erot = 6.22337425449395 | epot = -64.4255533067951 | etot = -48.4966725962256 +449000 ekin = 9.65303357366369 | erot = 6.20344657437415 | epot = -64.3531527439794 | etot = -48.4966725959415 +450000 ekin = 9.78741215226451 | erot = 6.21100556223012 | epot = -64.4950903140854 | etot = -48.4966725995908 +451000 ekin = 10.0726697694945 | erot = 6.24121610507066 | epot = -64.8105584783442 | etot = -48.4966726037791 +452000 ekin = 10.4498627201324 | erot = 6.28789558017445 | epot = -65.2344309085094 | etot = -48.4966726082025 +453000 ekin = 10.8573529820792 | erot = 6.3442719936139 | epot = -65.6982975879929 | etot = -48.4966726122998 +454000 ekin = 11.2383729595096 | erot = 6.40217211179981 | epot = -66.1372176874634 | etot = -48.496672616154 +455000 ekin = 11.5411597564631 | erot = 6.45158842061622 | epot = -66.4894207972152 | etot = -48.496672620136 +456000 ekin = 11.7145965070118 | erot = 6.48095932011937 | epot = -66.6922284513372 | etot = -48.496672624206 +457000 ekin = 11.7080889258223 | erot = 6.4790494806222 | epot = -66.6838110339246 | etot = -48.4966726274801 +458000 ekin = 11.4817974385589 | erot = 6.43838338689293 | epot = -66.4168534538574 | etot = -48.4966726284056 +459000 ekin = 11.0260461730192 | erot = 6.35890594748302 | epot = -65.8816247459846 | etot = -48.4966726254824 +460000 ekin = 10.3811213891701 | erot = 6.25005112060255 | epot = -65.1278451279305 | etot = -48.4966726181579 +461000 ekin = 9.64500400724202 | erot = 6.13001722355201 | epot = -64.2716938384229 | etot = -48.4966726076289 +462000 ekin = 8.96155334209401 | erot = 6.0232565334345 | epot = -63.4814824659604 | etot = -48.4966725904319 +463000 ekin = 8.49356022962542 | erot = 5.96064229273601 | epot = -62.950875108391 | etot = -48.4966725860295 +464000 ekin = 8.31098322697756 | erot = 5.95399558728201 | epot = -62.7616514010784 | etot = -48.4966725868188 +465000 ekin = 8.41527289815257 | erot = 6.00555163247755 | epot = -62.9174971227792 | etot = -48.496672592149 +466000 ekin = 8.74071951180125 | erot = 6.107452024617 | epot = -63.3448441360316 | etot = -48.4966725996134 +467000 ekin = 8.88640654813702 | erot = 6.32601497563827 | epot = -63.7090940524723 | etot = -48.496672528697 +468000 ekin = 9.0750516035454 | erot = 6.75512448038786 | epot = -64.326848641194 | etot = -48.4966725572607 +469000 ekin = 9.43618930725295 | erot = 6.98018590406613 | epot = -64.9130477256858 | etot = -48.4966725143667 +470000 ekin = 9.5389192890748 | erot = 7.05614003952522 | epot = -65.0917318419334 | etot = -48.4966725133334 +471000 ekin = 9.47129866737627 | erot = 7.09012582275068 | epot = -65.0580969994753 | etot = -48.4966725093484 +472000 ekin = 9.29219039280112 | erot = 7.08038845059064 | epot = -64.8692513473263 | etot = -48.4966725039346 +473000 ekin = 9.07859106335565 | erot = 7.03223766261859 | epot = -64.6075012242425 | etot = -48.4966724982683 +474000 ekin = 8.90859119064582 | erot = 6.95657374542113 | epot = -64.361837429149 | etot = -48.4966724930821 +475000 ekin = 8.85085237787058 | erot = 6.86788557827541 | epot = -64.2154104450232 | etot = -48.4966724888772 +476000 ekin = 8.95844704209607 | erot = 6.78173938268418 | epot = -64.2368589107825 | etot = -48.4966724860022 +477000 ekin = 9.26445642862314 | erot = 6.71235576615976 | epot = -64.4734846830834 | etot = -48.4966724883005 +478000 ekin = 9.75673758778867 | erot = 6.67310243746892 | epot = -64.9265125143914 | etot = -48.4966724891338 +479000 ekin = 10.4083719414133 | erot = 6.67104131549829 | epot = -65.5760857486891 | etot = -48.4966724917775 +480000 ekin = 11.1786387693468 | erot = 6.70609770624713 | epot = -66.3814089720745 | etot = -48.4966724964806 +481000 ekin = 11.9550179833301 | erot = 6.77573712918461 | epot = -67.2274276420803 | etot = -48.4966725295657 +482000 ekin = 12.1969877154023 | erot = 6.97182101607883 | epot = -67.6654811323096 | etot = -48.4966724008285 +483000 ekin = 12.8315687003902 | erot = 7.27453378457519 | epot = -68.6027750201801 | etot = -48.4966725352147 +484000 ekin = 13.1379089548489 | erot = 7.35121017880495 | epot = -68.9857915491995 | etot = -48.4966724155457 +485000 ekin = 13.1455744815352 | erot = 7.39132031002879 | epot = -69.0335672082532 | etot = -48.4966724166892 +486000 ekin = 12.8847677059838 | erot = 7.41820327748147 | epot = -68.7996433973739 | etot = -48.4966724139086 +487000 ekin = 12.3995023295598 | erot = 7.43730294196129 | epot = -68.3334776793774 | etot = -48.4966724078564 +488000 ekin = 11.7801246298141 | erot = 7.45872842904693 | epot = -67.7355254587262 | etot = -48.4966723998652 +489000 ekin = 11.1454971166853 | erot = 7.49387389619964 | epot = -67.136043404651 | etot = -48.4966723917661 +490000 ekin = 10.6174118656706 | erot = 7.55177149139563 | epot = -66.6658557428531 | etot = -48.4966723857869 +491000 ekin = 10.2893788237227 | erot = 7.63548116160718 | epot = -66.4215323695175 | etot = -48.4966723841876 +492000 ekin = 10.1956274375869 | erot = 7.73922358367483 | epot = -66.4315234095995 | etot = -48.4966723883378 +493000 ekin = 10.2924671649369 | erot = 7.84793186661483 | epot = -66.6370714290956 | etot = -48.4966723975439 +494000 ekin = 10.4668249564063 | erot = 7.94111684624392 | epot = -66.9046142110693 | etot = -48.4966724084191 +495000 ekin = 10.5791383442144 | erot = 8.00124026344057 | epot = -67.0770510235223 | etot = -48.4966724158674 +496000 ekin = 10.5277635544545 | erot = 8.0234243897172 | epot = -67.0478603600559 | etot = -48.4966724158843 +497000 ekin = 10.3008638582113 | erot = 8.02081822154823 | epot = -66.8183544879829 | etot = -48.4966724082233 +498000 ekin = 9.9830300829441 | erot = 8.02168645226284 | epot = -66.501388931739 | etot = -48.496672396532 +499000 ekin = 9.71342589197285 | erot = 8.05962720417813 | epot = -66.2697254820144 | etot = -48.4966723858634 +500000 ekin = 9.6235168911854 | erot = 8.16244515239849 | epot = -66.2826344235657 | etot = -48.4966723799818 +501000 ekin = 9.78787333398157 | erot = 8.3444730367172 | epot = -66.629018750896 | etot = -48.4966723801973 +502000 ekin = 10.2050108702155 | erot = 8.60370485257146 | epot = -67.3053881085791 | etot = -48.4966723857921 +503000 ekin = 10.8051989673788 | erot = 8.92246829120059 | epot = -68.2243396537846 | etot = -48.4966723952051 +504000 ekin = 11.4710453968967 | erot = 9.26984220618396 | epot = -69.2375600100513 | etot = -48.4966724069707 +505000 ekin = 12.0583532741101 | erot = 9.60506055558158 | epot = -70.160086249331 | etot = -48.4966724196392 +506000 ekin = 12.4169616297787 | erot = 9.88273601241314 | epot = -70.7963700728992 | etot = -48.4966724307074 +507000 ekin = 12.4225762031031 | erot = 10.0614429671167 | epot = -70.9806916064419 | etot = -48.496672436222 +508000 ekin = 12.0224546476675 | erot = 10.1150484289833 | epot = -70.6341755095221 | etot = -48.4966724328713 +509000 ekin = 11.2713256107343 | erot = 10.0417150354825 | epot = -69.8097130671352 | etot = -48.4966724209184 +510000 ekin = 10.3259224264145 | erot = 9.86440101432832 | epot = -68.6869958451572 | etot = -48.4966724044144 +511000 ekin = 9.39566767793053 | erot = 9.62224126641417 | epot = -67.5145813329279 | etot = -48.4966723885832 +512000 ekin = 8.67739606863164 | erot = 9.35823452028457 | epot = -66.5323029667235 | etot = -48.4966723778073 +513000 ekin = 8.30173505000993 | erot = 9.10874451689391 | epot = -65.9071519407483 | etot = -48.4966723738445 +514000 ekin = 8.31133758538756 | erot = 8.90213046051507 | epot = -65.710140421329 | etot = -48.4966723754264 +515000 ekin = 8.65105183696316 | erot = 8.7514282302608 | epot = -65.8991524513801 | etot = -48.4966723841561 +516000 ekin = 9.19545504792417 | erot = 8.65020590792967 | epot = -66.3423333510927 | etot = -48.4966723952388 +517000 ekin = 9.78948013470045 | erot = 8.58459334669478 | epot = -66.8707458885787 | etot = -48.4966724071835 +518000 ekin = 10.2719405201907 | erot = 8.53610767680698 | epot = -67.3047206151279 | etot = -48.4966724181302 +519000 ekin = 10.5035619038422 | erot = 8.48509741614985 | epot = -67.4853317483345 | etot = -48.4966724283424 +520000 ekin = 10.3837804903591 | erot = 8.41855293465755 | epot = -67.2990058537329 | etot = -48.4966724287163 +521000 ekin = 9.91971480302427 | erot = 8.33012920363259 | epot = -66.7465164259076 | etot = -48.4966724192507 +522000 ekin = 9.25580910193788 | erot = 8.22471517249033 | epot = -65.9771966777207 | etot = -48.4966724032925 +523000 ekin = 8.61677254360916 | erot = 8.11873116220433 | epot = -65.2321760932319 | etot = -48.4966723874184 +524000 ekin = 8.22312599613015 | erot = 8.03533827067386 | epot = -64.7551366426032 | etot = -48.4966723757992 +525000 ekin = 8.2309691908796 | erot = 7.99952905918643 | epot = -64.7271706203461 | etot = -48.49667237028 +526000 ekin = 8.70541343261598 | erot = 8.03327780743259 | epot = -65.2353636116279 | etot = -48.4966723715793 +527000 ekin = 9.61054447377517 | erot = 8.14859195684391 | epot = -66.2558088113309 | etot = -48.4966723807118 +528000 ekin = 10.8064190209308 | erot = 8.34203048718433 | epot = -67.6451219042434 | etot = -48.4966723961283 +529000 ekin = 12.0748947021392 | erot = 8.59301141009918 | epot = -69.1645785259815 | etot = -48.4966724137432 +530000 ekin = 13.1772899053561 | erot = 8.86731230216095 | epot = -70.5412746358192 | etot = -48.4966724283022 +531000 ekin = 13.9222479329561 | erot = 9.12596646781095 | epot = -71.5448868367725 | etot = -48.4966724360055 +532000 ekin = 14.2109040109712 | erot = 9.33621159867702 | epot = -72.0437880461094 | etot = -48.4966724364612 +533000 ekin = 14.0393496048364 | erot = 9.47948522986669 | epot = -72.0155072660307 | etot = -48.4966724313276 +534000 ekin = 13.4765937110865 | erot = 9.55437050378899 | epot = -71.5276366366405 | etot = -48.496672421765 +535000 ekin = 12.6476855098919 | erot = 9.57521298744177 | epot = -70.719570906192 | etot = -48.4966724088584 +536000 ekin = 11.7187499511448 | erot = 9.56662150363136 | epot = -69.7820438499262 | etot = -48.4966723951501 +537000 ekin = 10.8667161281277 | erot = 9.55558575468458 | epot = -68.9189742665298 | etot = -48.4966723837175 +538000 ekin = 10.2407642556974 | erot = 9.56460479423064 | epot = -68.302041426641 | etot = -48.496672376713 +539000 ekin = 9.93256310316437 | erot = 9.60813474995735 | epot = -68.0373702280363 | etot = -48.4966723749146 +540000 ekin = 9.9663505946704 | erot = 9.69366995189707 | epot = -68.1566929217508 | etot = -48.4966723751834 +541000 ekin = 10.3033434566754 | erot = 9.82452773464469 | epot = -68.6245435738886 | etot = -48.4966723825685 +542000 ekin = 10.8374546472347 | erot = 9.99210203741248 | epot = -69.3262290766553 | etot = -48.4966723920081 +543000 ekin = 11.4320363086548 | erot = 10.1839460987212 | epot = -70.1126548089748 | etot = -48.4966724015988 +544000 ekin = 11.9481549488554 | erot = 10.3868550358245 | epot = -70.8316823942835 | etot = -48.4966724096036 +545000 ekin = 12.2696023022718 | erot = 10.5892508892387 | epot = -71.3555256062342 | etot = -48.4966724147236 +546000 ekin = 12.321748370744 | erot = 10.7831241363479 | epot = -71.601544923376 | etot = -48.4966724162841 +547000 ekin = 12.0815090899527 | erot = 10.9652333443141 | epot = -71.5434148485646 | etot = -48.4966724142979 +548000 ekin = 11.5772594483929 | erot = 11.1370572249374 | epot = -71.2109890828874 | etot = -48.4966724095571 +549000 ekin = 10.8796146423249 | erot = 11.3027415301181 | epot = -70.6790285755882 | etot = -48.4966724031452 +550000 ekin = 10.0861650600294 | erot = 11.4673420616665 | epot = -70.0501795179829 | etot = -48.496672396287 +551000 ekin = 9.30420856247628 | erot = 11.6346062512735 | epot = -69.435487203823 | etot = -48.4966723900733 +552000 ekin = 8.63456852509588 | erot = 11.8051739021005 | epot = -68.9364148125888 | etot = -48.4966723853924 +553000 ekin = 8.15765857136581 | erot = 11.9755314527045 | epot = -68.6298624070135 | etot = -48.4966723829432 +554000 ekin = 7.92204387518784 | erot = 12.1379035109131 | epot = -68.5566197692493 | etot = -48.4966723831483 +555000 ekin = 7.93668594953939 | erot = 12.2813102395747 | epot = -68.7146685751332 | etot = -48.4966723860191 +556000 ekin = 8.16908147819853 | erot = 12.393779334281 | epot = -69.0595332034403 | etot = -48.4966723909608 +557000 ekin = 8.55144497214368 | erot = 12.465479172799 | epot = -69.5135965418038 | etot = -48.4966723968611 +558000 ekin = 8.99506879124846 | erot = 12.4919043884403 | epot = -69.9836455819986 | etot = -48.4966724023098 +559000 ekin = 9.40988612193979 | erot = 12.4759637500258 | epot = -70.3825222781016 | etot = -48.496672406136 +560000 ekin = 9.72239125491496 | erot = 12.4279361391034 | epot = -70.6469998020326 | etot = -48.4966724080143 +561000 ekin = 9.88412985938752 | erot = 12.3629252843669 | epot = -70.7437275521904 | etot = -48.4966724084359 +562000 ekin = 9.87014392595536 | erot = 12.2969140239725 | epot = -70.6637303578499 | etot = -48.496672407922 +563000 ekin = 9.67269052989872 | erot = 12.2435461742526 | epot = -70.4129091125218 | etot = -48.4966724083705 +564000 ekin = 9.29561869669046 | erot = 12.2123745870917 | epot = -70.0046656893348 | etot = -48.4966724055526 +565000 ekin = 8.77967610202421 | erot = 12.2075615849193 | epot = -69.4839100880982 | etot = -48.4966724011548 +566000 ekin = 8.19459477314837 | erot = 12.2284388471803 | epot = -68.9197060163001 | etot = -48.4966723959714 +567000 ekin = 7.62573923577576 | erot = 12.2693533996224 | epot = -68.391765026759 | etot = -48.4966723913608 +568000 ekin = 7.15404054173824 | erot = 12.3199400383766 | epot = -67.9706529685886 | etot = -48.4966723884738 +569000 ekin = 6.83717313904365 | erot = 12.3666389683575 | epot = -67.7004844951495 | etot = -48.4966723877484 +570000 ekin = 6.69956781443878 | erot = 12.3955125883792 | epot = -67.5917527916869 | etot = -48.4966723888689 +571000 ekin = 6.73320809574575 | erot = 12.3955019363285 | epot = -67.6253824231304 | etot = -48.4966723910561 +572000 ekin = 6.90669043361352 | erot = 12.360901189443 | epot = -67.7642640151546 | etot = -48.496672392098 +573000 ekin = 7.18429647793752 | erot = 12.295129955523 | epot = -67.9760988286113 | etot = -48.4966723951508 +574000 ekin = 7.52006639731463 | erot = 12.2050646486354 | epot = -68.2218034426913 | etot = -48.4966723967412 +575000 ekin = 7.87441000611595 | erot = 12.0985403159086 | epot = -68.4696227186239 | etot = -48.4966723965993 +576000 ekin = 8.23152231474211 | erot = 11.9863053711619 | epot = -68.7145000810317 | etot = -48.4966723951277 +577000 ekin = 8.59621090775485 | erot = 11.88029454746 | epot = -68.9731778482791 | etot = -48.4966723930643 +578000 ekin = 8.98550446109966 | erot = 11.7917589254419 | epot = -69.273935777607 | etot = -48.4966723910654 +579000 ekin = 9.42040764629998 | erot = 11.7296557361017 | epot = -69.6467357719303 | etot = -48.4966723895287 +580000 ekin = 9.92026928438504 | erot = 11.6994636247959 | epot = -70.1164052981462 | etot = -48.4966723889653 +581000 ekin = 10.481235625959 | erot = 11.7036776252937 | epot = -70.6815856416595 | etot = -48.4966723904068 +582000 ekin = 11.0803741506679 | erot = 11.7381628956894 | epot = -71.315209439996 | etot = -48.4966723936387 +583000 ekin = 11.6832905433026 | erot = 11.7898051581773 | epot = -71.969768100988 | etot = -48.496672399508 +584000 ekin = 12.2265963017921 | erot = 11.8360805991725 | epot = -72.5593493093226 | etot = -48.4966724083579 +585000 ekin = 12.6146924454376 | erot = 11.8453302035058 | epot = -72.956695067911 | etot = -48.4966724189676 +586000 ekin = 12.7381776543518 | erot = 11.7813880279948 | epot = -73.016238110557 | etot = -48.4966724282105 +587000 ekin = 12.5064805858927 | erot = 11.6131474319877 | epot = -72.6163004503534 | etot = -48.4966724324729 +588000 ekin = 11.8864734315384 | erot = 11.3251009524907 | epot = -71.708246812138 | etot = -48.4966724281089 +589000 ekin = 10.9473869135698 | erot = 10.9235098586354 | epot = -70.3675691877464 | etot = -48.4966724155412 +590000 ekin = 9.86035696870277 | erot = 10.4344934448947 | epot = -68.7915228116269 | etot = -48.4966723980295 +591000 ekin = 8.856315097301 | erot = 9.8962156264538 | epot = -67.24920310466 | etot = -48.4966723809053 +592000 ekin = 8.15513077394364 | erot = 9.34935781082713 | epot = -66.0011609546423 | etot = -48.4966723698715 +593000 ekin = 7.88860666870599 | erot = 8.82965609771594 | epot = -65.2149351345128 | etot = -48.4966723680909 +594000 ekin = 8.05760926843084 | erot = 8.36349649514688 | epot = -64.917778137945 | etot = -48.4966723743673 +595000 ekin = 8.55177999823075 | erot = 7.96715997621382 | epot = -65.0156123581699 | etot = -48.4966723837253 +596000 ekin = 9.20240795646494 | erot = 7.64971555618372 | epot = -65.3487959078275 | etot = -48.4966723951788 +597000 ekin = 9.82563991116664 | erot = 7.41365255171618 | epot = -65.7359648662224 | etot = -48.4966724033396 +598000 ekin = 10.2831958981112 | erot = 7.25474571550897 | epot = -66.0346140226854 | etot = -48.4966724090653 +599000 ekin = 10.4823548481571 | erot = 7.16384844598274 | epot = -66.1428757063982 | etot = -48.4966724122583 +600000 ekin = 10.377655957699 | erot = 7.12899314635559 | epot = -66.0033215164734 | etot = -48.4966724124188 +601000 ekin = 9.97447570388701 | erot = 7.1388129593999 | epot = -65.6099610722624 | etot = -48.4966724089755 +602000 ekin = 9.33239148581919 | erot = 7.18604650076208 | epot = -65.0151103884962 | etot = -48.4966724019149 +603000 ekin = 8.56059728304323 | erot = 7.26939823175125 | epot = -64.3266679072083 | etot = -48.4966723924139 +604000 ekin = 7.7984442591758 | erot = 7.39226229321183 | epot = -63.6873789354487 | etot = -48.4966723830611 +605000 ekin = 7.18334355707592 | erot = 7.55875733480148 | epot = -63.2387732678989 | etot = -48.4966723760215 +606000 ekin = 6.82339792281676 | erot = 7.77079572204939 | epot = -63.0908660164771 | etot = -48.4966723716109 +607000 ekin = 6.78106761298459 | erot = 8.02640715106275 | epot = -63.3041471355128 | etot = -48.4966723714655 +608000 ekin = 7.06650520946426 | erot = 8.31925929524446 | epot = -63.8824368788658 | etot = -48.4966723741571 +609000 ekin = 7.64869014780975 | erot = 8.64063737883881 | epot = -64.7859999056167 | etot = -48.4966723789681 +610000 ekin = 8.45880674200776 | erot = 8.97898134769688 | epot = -65.9344604774328 | etot = -48.4966723877281 +611000 ekin = 9.4001263207956 | erot = 9.32028280864193 | epot = -67.2170815245993 | etot = -48.4966723951617 +612000 ekin = 10.3724864441584 | erot = 9.65110388613771 | epot = -68.5202627333548 | etot = -48.4966724030588 +613000 ekin = 11.273882244626 | erot = 9.9556440821821 | epot = -69.72619873741 | etot = -48.4966724106019 +614000 ekin = 12.0134738011408 | erot = 10.2166935701722 | epot = -70.7268397870958 | etot = -48.4966724157829 +615000 ekin = 12.5325228236381 | erot = 10.4217069668423 | epot = -71.450902207423 | etot = -48.4966724169425 +616000 ekin = 12.8258294711986 | erot = 10.566474545366 | epot = -71.8889764297518 | etot = -48.4966724131872 +617000 ekin = 12.9484167495066 | erot = 10.6576196901733 | epot = -72.1027088454161 | etot = -48.4966724057361 +618000 ekin = 12.998475466013 | erot = 10.7112673342273 | epot = -72.2064151975271 | etot = -48.4966723972868 +619000 ekin = 13.0833633892071 | erot = 10.7483523556986 | epot = -72.3283881359039 | etot = -48.4966723909983 +620000 ekin = 13.2805224346224 | erot = 10.7880868966453 | epot = -72.5652817201107 | etot = -48.496672388843 +621000 ekin = 13.6153158270094 | erot = 10.8424788949038 | epot = -72.9544671127491 | etot = -48.4966723908359 +622000 ekin = 14.0617052044724 | erot = 10.9128304448974 | epot = -73.4712080455024 | etot = -48.4966723961327 +623000 ekin = 14.5562524522845 | erot = 10.9888554747774 | epot = -74.0417803304225 | etot = -48.4966724033606 +624000 ekin = 15.0184966479576 | erot = 11.0501520933367 | epot = -74.5653211518535 | etot = -48.4966724105592 +625000 ekin = 15.3740067441191 | erot = 11.0719318061176 | epot = -74.9426109653785 | etot = -48.4966724151418 +626000 ekin = 15.5799785500671 | erot = 11.0340258807545 | epot = -75.1106768463317 | etot = -48.4966724155101 +627000 ekin = 15.6387406868734 | erot = 10.9274345484273 | epot = -75.0628476476668 | etot = -48.4966724123662 +628000 ekin = 15.5850466430457 | erot = 10.7544368612362 | epot = -74.8361559131403 | etot = -48.4966724088584 +629000 ekin = 15.4527585941032 | erot = 10.5222074068767 | epot = -74.4716384084828 | etot = -48.4966724075029 +630000 ekin = 15.248764071319 | erot = 10.236990405301 | epot = -73.9824268849356 | etot = -48.4966724083155 +631000 ekin = 14.95463085986 | erot = 9.90350592616926 | epot = -73.3548091955386 | etot = -48.4966724095093 +632000 ekin = 14.54712971678 | erot = 9.5277824876148 | epot = -72.571584613696 | etot = -48.4966724093012 +633000 ekin = 14.0259983537383 | erot = 9.11935081551797 | epot = -71.6420215737048 | etot = -48.4966724044485 +634000 ekin = 13.434893448823 | erot = 8.69195919089113 | epot = -70.6235250390489 | etot = -48.4966723993348 +635000 ekin = 12.824895827622 | erot = 8.26734491149425 | epot = -69.588913133081 | etot = -48.4966723939648 +636000 ekin = 12.2634798858286 | erot = 7.86620866048542 | epot = -68.6263609335687 | etot = -48.4966723872547 +637000 ekin = 11.837830509145 | erot = 7.50870022731589 | epot = -67.8432031168793 | etot = -48.4966723804184 +638000 ekin = 11.6379266194863 | erot = 7.21309192661843 | epot = -67.3476909220041 | etot = -48.4966723758993 +639000 ekin = 11.7309756691688 | erot = 6.99358509588195 | epot = -67.2212331386168 | etot = -48.496672373566 +640000 ekin = 12.1483860992341 | erot = 6.85513197122735 | epot = -67.5001904464754 | etot = -48.4966723760139 +641000 ekin = 12.8580389630413 | erot = 6.79197676459362 | epot = -68.1466881104838 | etot = -48.4966723828488 +642000 ekin = 13.7676241865003 | erot = 6.78663459550888 | epot = -69.0509311759616 | etot = -48.4966723939524 +643000 ekin = 14.7311148046696 | erot = 6.81269225386592 | epot = -70.0404794653553 | etot = -48.4966724068198 +644000 ekin = 15.5770857379772 | erot = 6.83998967566151 | epot = -70.9137478319373 | etot = -48.4966724182986 +645000 ekin = 16.1508405485681 | erot = 6.84150218313639 | epot = -71.4890151571444 | etot = -48.4966724254399 +646000 ekin = 16.3517339377883 | erot = 6.79972807951154 | epot = -71.648134444135 | etot = -48.4966724268351 +647000 ekin = 16.1521813975647 | erot = 6.71011075276661 | epot = -71.3589645731898 | etot = -48.4966724228584 +648000 ekin = 15.5941452915208 | erot = 6.58036041653718 | epot = -70.6711781232478 | etot = -48.4966724151898 +649000 ekin = 14.7689091851051 | erot = 6.42695236576629 | epot = -69.6925339568818 | etot = -48.4966724060104 +650000 ekin = 13.7897851522141 | erot = 6.27009414211622 | epot = -68.5565516915737 | etot = -48.4966723972434 +651000 ekin = 12.7827854664051 | erot = 6.12965793188258 | epot = -67.4091157839821 | etot = -48.4966723856945 +652000 ekin = 11.8480628892581 | erot = 6.02011822013316 | epot = -66.3648534922347 | etot = -48.4966723828435 +653000 ekin = 11.0202985972855 | erot = 5.94865375231979 | epot = -65.4656247316048 | etot = -48.4966723819995 +654000 ekin = 10.3091031180511 | erot = 5.91728137273322 | epot = -64.7230568732843 | etot = -48.4966723825 +655000 ekin = 9.70839056866602 | erot = 5.92392072357778 | epot = -64.1289836757749 | etot = -48.4966723835311 +656000 ekin = 9.20726106552158 | erot = 5.96375787161147 | epot = -63.6676913214733 | etot = -48.4966723843402 +657000 ekin = 8.80019228939797 | erot = 6.03073521946339 | epot = -63.3275998932172 | etot = -48.4966723843559 +658000 ekin = 8.49429330450483 | erot = 6.1190138686194 | epot = -63.1099795564599 | etot = -48.4966723833357 +659000 ekin = 8.31163970856305 | erot = 6.22415392600457 | epot = -63.0324660160693 | etot = -48.4966723815017 +660000 ekin = 8.28571687286792 | erot = 6.3435948195595 | epot = -63.1259840718644 | etot = -48.496672379437 +661000 ekin = 8.45063623899349 | erot = 6.47625697361695 | epot = -63.4235655911201 | etot = -48.4966723785096 +662000 ekin = 8.82527447353651 | erot = 6.62126989868729 | epot = -63.94321675186 | etot = -48.4966723796362 +663000 ekin = 9.37687400900737 | erot = 6.77176565509087 | epot = -64.6453120555835 | etot = -48.4966723914853 +664000 ekin = 10.0161883294264 | erot = 6.91673471720662 | epot = -65.4295954443851 | etot = -48.496672397752 +665000 ekin = 10.6568075638947 | erot = 7.05202630081342 | epot = -66.2055062689187 | etot = -48.4966724042105 +666000 ekin = 11.2095129988519 | erot = 7.17560031622941 | epot = -66.8817857236931 | etot = -48.4966724086119 +667000 ekin = 11.6073208198796 | erot = 7.28956566888112 | epot = -67.3935588982907 | etot = -48.4966724095301 +668000 ekin = 11.8262434817302 | erot = 7.40047545940011 | epot = -67.7233913480593 | etot = -48.496672406929 +669000 ekin = 11.8877773970608 | erot = 7.51673035653278 | epot = -67.9011801559119 | etot = -48.4966724023183 +670000 ekin = 11.8402449204143 | erot = 7.64485197464031 | epot = -67.9817692944891 | etot = -48.4966723994345 +671000 ekin = 11.7215972605913 | erot = 7.78648852074884 | epot = -68.0047581789147 | etot = -48.4966723975746 +672000 ekin = 11.5567362165189 | erot = 7.94128453333614 | epot = -67.9946931463828 | etot = -48.4966723965278 +673000 ekin = 11.3570416452435 | erot = 8.10916533384796 | epot = -67.962879375194 | etot = -48.4966723961026 +674000 ekin = 11.1259919200534 | erot = 8.29215560391109 | epot = -67.9148199183824 | etot = -48.4966723944179 +675000 ekin = 10.8743945879396 | erot = 8.49470509392965 | epot = -67.8657720757233 | etot = -48.496672393854 +676000 ekin = 10.6087709728526 | erot = 8.72185603052384 | epot = -67.8272993961854 | etot = -48.4966723928089 +677000 ekin = 10.3411925527036 | erot = 8.97814779627434 | epot = -67.8160127408758 | etot = -48.4966723918979 +678000 ekin = 10.086083558261 | erot = 9.2651688180331 | epot = -67.8479247679199 | etot = -48.4966723916259 +679000 ekin = 9.85460690268808 | erot = 9.57959119578934 | epot = -67.9308704906975 | etot = -48.4966723922201 +680000 ekin = 9.65193484612734 | erot = 9.91222749425356 | epot = -68.0608347339777 | etot = -48.4966723935968 +681000 ekin = 9.47778674052705 | erot = 10.2481668373654 | epot = -68.2226259733431 | etot = -48.4966723954506 +682000 ekin = 9.32915693407332 | erot = 10.5680491154085 | epot = -68.3938784468612 | etot = -48.4966723973794 +683000 ekin = 9.20359209996506 | erot = 10.8502901106042 | epot = -68.5505546096265 | etot = -48.4966723990572 +684000 ekin = 9.10057910431442 | erot = 11.0738485405146 | epot = -68.6711000474925 | etot = -48.4966724026635 +685000 ekin = 9.00949165145505 | erot = 11.2173796934396 | epot = -68.7235437496383 | etot = -48.4966724047436 +686000 ekin = 8.91345829622965 | erot = 11.2659265086073 | epot = -68.6760572115373 | etot = -48.4966724067003 +687000 ekin = 8.79289020082353 | erot = 11.214641842958 | epot = -68.504204452004 | etot = -48.4966724082225 +688000 ekin = 8.6269958520518 | erot = 11.068753511123 | epot = -68.1924217716564 | etot = -48.4966724084816 +689000 ekin = 8.40629613755178 | erot = 10.8436392121208 | epot = -67.7466077560442 | etot = -48.4966724063716 +690000 ekin = 8.14912332622908 | erot = 10.5636669227552 | epot = -67.2094626501689 | etot = -48.4966724011846 +691000 ekin = 7.9124665079121 | erot = 10.2598630018305 | epot = -66.6690019031216 | etot = -48.496672393379 +692000 ekin = 7.78649732433392 | erot = 9.9663674739445 | epot = -66.2495371832041 | etot = -48.4966723849257 +693000 ekin = 7.86849983070142 | erot = 9.71571779720549 | epot = -66.0808900067404 | etot = -48.4966723788335 +694000 ekin = 8.22337408862048 | erot = 9.53345750684774 | epot = -66.2535039733568 | etot = -48.4966723778886 +695000 ekin = 8.84810602229034 | erot = 9.43320257925922 | epot = -66.7779809848027 | etot = -48.4966723832531 +696000 ekin = 9.65887172689219 | erot = 9.41372191367251 | epot = -67.5692660343492 | etot = -48.4966723937845 +697000 ekin = 10.5087480404009 | erot = 9.45932512209752 | epot = -68.4647455690601 | etot = -48.4966724065617 +698000 ekin = 11.2285190602726 | erot = 9.5438048007253 | epot = -69.2689962790206 | etot = -48.4966724180227 +699000 ekin = 11.6741833078953 | erot = 9.63725123843725 | epot = -69.808106971432 | etot = -48.4966724250994 +700000 ekin = 11.7654350682691 | erot = 9.71395728257181 | epot = -69.9760647768934 | etot = -48.4966724260525 +701000 ekin = 11.5047049794079 | erot = 9.75894077488325 | epot = -69.7603181752266 | etot = -48.4966724209354 +702000 ekin = 10.9724403692017 | erot = 9.77075075363618 | epot = -69.2398635344041 | etot = -48.4966724115662 +703000 ekin = 10.3024076279287 | erot = 9.75981202327702 | epot = -68.558892051938 | etot = -48.4966724007323 +704000 ekin = 9.64337665021832 | erot = 9.74344885657128 | epot = -67.883497898486 | etot = -48.4966723916964 +705000 ekin = 9.1179525518903 | erot = 9.73742730798015 | epot = -67.3520522450809 | etot = -48.4966723852105 +706000 ekin = 8.8126363956072 | erot = 9.75421899341161 | epot = -67.063527770709 | etot = -48.4966723816902 +707000 ekin = 8.77338019585092 | erot = 9.80175401548544 | epot = -67.0718065920222 | etot = -48.4966723806858 +708000 ekin = 9.01138622824448 | erot = 9.88360177657119 | epot = -67.3916603862582 | etot = -48.4966723814425 +709000 ekin = 9.50747988008547 | erot = 9.99905418993988 | epot = -68.0032064559779 | etot = -48.4966723859526 +710000 ekin = 10.2098084032625 | erot = 10.1416258356114 | epot = -68.8481066295808 | etot = -48.4966723907069 +711000 ekin = 11.0523389499236 | erot = 10.2998854255891 | epot = -69.8488967723657 | etot = -48.4966723968529 +712000 ekin = 11.9521069746156 | erot = 10.4562138303948 | epot = -70.9049932100343 | etot = -48.4966724050239 +713000 ekin = 12.8150465431179 | erot = 10.5882970351902 | epot = -71.9000159909055 | etot = -48.4966724125975 +714000 ekin = 13.5573027723637 | erot = 10.6741841238219 | epot = -72.72815931429 | etot = -48.4966724181044 +715000 ekin = 14.1179857007345 | erot = 10.6957124385956 | epot = -73.3103705602691 | etot = -48.496672420939 +716000 ekin = 14.4699787524279 | erot = 10.6432681547871 | epot = -73.6099193272276 | etot = -48.4966724200126 +717000 ekin = 14.6304817620082 | erot = 10.5193699651724 | epot = -73.6465241431589 | etot = -48.4966724159783 +718000 ekin = 14.6433398085898 | erot = 10.3369378980817 | epot = -73.4769501191217 | etot = -48.4966724124502 +719000 ekin = 14.5613025266538 | erot = 10.116304495103 | epot = -73.1742794287171 | etot = -48.4966724069602 +720000 ekin = 14.4440802771762 | erot = 9.88263320853942 | epot = -72.8233858887771 | etot = -48.4966724030615 +721000 ekin = 14.32669248658 | erot = 9.66028301118916 | epot = -72.4836478994602 | etot = -48.496672401691 +722000 ekin = 14.208213950476 | erot = 9.46998100555901 | epot = -72.1748673588971 | etot = -48.4966724028621 +723000 ekin = 14.0535356867324 | erot = 9.32739231072085 | epot = -71.8776004030704 | etot = -48.4966724056172 +724000 ekin = 13.8083025959258 | erot = 9.24288552357026 | epot = -71.547860527913 | etot = -48.496672408417 +725000 ekin = 13.4217406291513 | erot = 9.2221793968949 | epot = -71.1405924357641 | etot = -48.4966724097179 +726000 ekin = 12.8688682445621 | erot = 9.26761054125373 | epot = -70.633151194327 | etot = -48.4966724085112 +727000 ekin = 12.164418505818 | erot = 9.3797232402829 | epot = -70.0408141507457 | etot = -48.4966724046448 +728000 ekin = 11.3639426094184 | erot = 9.55857934570968 | epot = -69.4191943540654 | etot = -48.4966723989373 +729000 ekin = 10.5512882155533 | erot = 9.80396099269058 | epot = -68.8519216012415 | etot = -48.4966723929976 +730000 ekin = 9.81740771755529 | erot = 10.1147074882675 | epot = -68.4287875941947 | etot = -48.496672388372 +731000 ekin = 9.23253818700049 | erot = 10.4853428846381 | epot = -68.2145534589486 | etot = -48.4966723873101 +732000 ekin = 8.8254456341921 | erot = 10.9030046167224 | epot = -68.2251226406126 | etot = -48.4966723896981 +733000 ekin = 8.58076650729897 | erot = 11.3480140239877 | epot = -68.4254529261021 | etot = -48.4966723948154 +734000 ekin = 8.44819070650859 | erot = 11.7953928346149 | epot = -68.7402559421549 | etot = -48.4966724010314 +735000 ekin = 8.36308582604301 | erot = 12.2184265334565 | epot = -69.0781847658203 | etot = -48.4966724063208 +736000 ekin = 8.27166179448656 | erot = 12.5931737861028 | epot = -69.3615079895678 | etot = -48.4966724089784 +737000 ekin = 8.15174465790076 | erot = 12.9021375875578 | epot = -69.550554653838 | etot = -48.4966724083795 +738000 ekin = 8.02032384079713 | erot = 13.1353976437632 | epot = -69.6523938899103 | etot = -48.49667240535 +739000 ekin = 7.92361863209752 | erot = 13.288887170794 | epot = -69.7091782046011 | etot = -48.4966724017096 +740000 ekin = 7.91483089146068 | erot = 13.361596296788 | epot = -69.7730995872988 | etot = -48.4966723990502 +741000 ekin = 8.03302590103882 | erot = 13.3544079573073 | epot = -69.8841062561639 | etot = -48.4966723978177 +742000 ekin = 8.29475492789436 | erot = 13.2712680544399 | epot = -70.062695379792 | etot = -48.4966723974577 +743000 ekin = 8.69783680686827 | erot = 13.1210830214386 | epot = -70.3155922259141 | etot = -48.4966723976072 +744000 ekin = 9.22494090059484 | erot = 12.9171251058096 | epot = -70.638738405208 | etot = -48.4966723988036 +745000 ekin = 9.8390865268868 | erot = 12.6729415302935 | epot = -71.008700459201 | etot = -48.4966724020207 +746000 ekin = 10.476767189942 | erot = 12.3966932528263 | epot = -71.3701328506785 | etot = -48.4966724079101 +747000 ekin = 11.0446377699999 | erot = 12.0869928943206 | epot = -71.6283030802541 | etot = -48.4966724159336 +748000 ekin = 11.4295453908524 | erot = 11.7327222580755 | epot = -71.6589400731708 | etot = -48.4966724242429 +749000 ekin = 11.5234364162178 | erot = 11.3174485899859 | epot = -71.3375574361957 | etot = -48.4966724299919 +750000 ekin = 11.259079853854 | erot = 10.8275036111879 | epot = -70.5832558907475 | etot = -48.4966724257056 +751000 ekin = 10.6566760361374 | erot = 10.2652340950593 | epot = -69.418582551581 | etot = -48.4966724203843 +752000 ekin = 9.81046694498496 | erot = 9.64438866543102 | epot = -67.9515280182634 | etot = -48.4966724078474 +753000 ekin = 8.8913456194876 | erot = 8.9921423550876 | epot = -66.3801603662739 | etot = -48.4966723916987 +754000 ekin = 8.11027945078717 | erot = 8.34642943219491 | epot = -64.9533812593719 | etot = -48.4966723763898 +755000 ekin = 7.64805178044942 | erot = 7.74709579294779 | epot = -63.8918199450905 | etot = -48.4966723716933 +756000 ekin = 7.56652741907262 | erot = 7.21880217843953 | epot = -63.2820019730441 | etot = -48.496672375532 +757000 ekin = 7.8021347348581 | erot = 6.76780334663582 | epot = -63.0666104660453 | etot = -48.4966723845514 +758000 ekin = 8.22136828673647 | erot = 6.38824654025972 | epot = -63.1062872203262 | etot = -48.49667239333 +759000 ekin = 8.6871506084408 | erot = 6.07044846904346 | epot = -63.2542714773 | etot = -48.4966723998157 +760000 ekin = 9.09933114469116 | erot = 5.80281618242289 | epot = -63.3988197302598 | etot = -48.4966724031458 +761000 ekin = 9.39129570541632 | erot = 5.57472170095315 | epot = -63.4626898089459 | etot = -48.4966724025765 +762000 ekin = 9.56563723640989 | erot = 5.38011940090967 | epot = -63.4424290363216 | etot = -48.496672399002 +763000 ekin = 9.67336099026896 | erot = 5.21718626718154 | epot = -63.3872196515552 | etot = -48.4966723941047 +764000 ekin = 9.78632769660059 | erot = 5.0859958821846 | epot = -63.3689959684166 | etot = -48.4966723896314 +765000 ekin = 9.96960969337793 | erot = 4.98563698857814 | epot = -63.4519190694749 | etot = -48.4966723875188 +766000 ekin = 10.225480068829 | erot = 4.91845355429151 | epot = -63.6406060069211 | etot = -48.4966723838005 +767000 ekin = 10.5921756590156 | erot = 4.88036713465681 | epot = -63.9692151912139 | etot = -48.4966723975415 +768000 ekin = 11.0286182842439 | erot = 4.84228216973156 | epot = -64.3675728421619 | etot = -48.4966723881864 +769000 ekin = 11.5060819040386 | erot = 4.81203544055977 | epot = -64.8147897345836 | etot = -48.4966723899852 +770000 ekin = 11.9954127335722 | erot = 4.78570420795079 | epot = -65.2777893330256 | etot = -48.4966723915025 +771000 ekin = 12.4710057577347 | erot = 4.76119431146144 | epot = -65.7288724618441 | etot = -48.496672392648 +772000 ekin = 12.9091287691281 | erot = 4.73689896144192 | epot = -66.1427001247808 | etot = -48.4966723942108 +773000 ekin = 13.2804102669379 | erot = 4.71070995674932 | epot = -66.4877926201609 | etot = -48.4966723964737 +774000 ekin = 13.5460331298012 | erot = 4.67959233345448 | epot = -66.722297859922 | etot = -48.4966723966663 +775000 ekin = 13.6741516116327 | erot = 4.63765248596424 | epot = -66.8084764974988 | etot = -48.4966723999019 +776000 ekin = 13.628690422074 | erot = 4.58103406304242 | epot = -66.7063968765447 | etot = -48.4966723914283 +777000 ekin = 13.4182048007198 | erot = 4.51743020949247 | epot = -66.4323074039082 | etot = -48.4966723936959 +778000 ekin = 13.0220035127683 | erot = 4.4494854147762 | epot = -65.9681613217113 | etot = -48.4966723941668 +779000 ekin = 12.4217380619164 | erot = 4.38036222327252 | epot = -65.2987726782465 | etot = -48.4966723930575 +780000 ekin = 11.6137715316259 | erot = 4.31519453332131 | epot = -64.4256384567752 | etot = -48.496672391828 +781000 ekin = 10.6252323249768 | erot = 4.25886110653795 | epot = -63.3807658174541 | etot = -48.4966723859394 +782000 ekin = 9.53385909883344 | erot = 4.2224816580653 | epot = -62.2530131360879 | etot = -48.4966723791891 +783000 ekin = 8.43150181510525 | erot = 4.21812348336708 | epot = -61.1462976708854 | etot = -48.4966723724131 +784000 ekin = 7.41120665840492 | erot = 4.2575375549945 | epot = -60.1654165798559 | etot = -48.4966723664564 +785000 ekin = 6.55493198928447 | erot = 4.35109016923504 | epot = -59.4026945205759 | etot = -48.4966723620564 +786000 ekin = 5.92286857657126 | erot = 4.50684669652378 | epot = -58.9263876327923 | etot = -48.4966723596973 +787000 ekin = 5.54648098967233 | erot = 4.7299135165133 | epot = -58.7730668656963 | etot = -48.4966723595107 +788000 ekin = 5.4268400436267 | erot = 5.02210237716071 | epot = -58.9456147820038 | etot = -48.4966723612164 +789000 ekin = 5.53848888146267 | erot = 5.38186888561947 | epot = -59.417030131408 | etot = -48.4966723643259 +790000 ekin = 5.83681660420195 | erot = 5.80448189906697 | epot = -60.1379708715072 | etot = -48.4966723682383 +791000 ekin = 6.26691431657487 | erot = 6.28226218223002 | epot = -61.0458488712309 | etot = -48.496672372426 +792000 ekin = 6.77233331503648 | erot = 6.80466729721686 | epot = -62.0736729886752 | etot = -48.4966723764219 +793000 ekin = 7.30112337038902 | erot = 7.35853037535933 | epot = -63.1563261258569 | etot = -48.4966723801085 +794000 ekin = 7.80874278960135 | erot = 7.92855734513757 | epot = -64.23397251805 | etot = -48.4966723833111 +795000 ekin = 8.166149843305 | erot = 8.55276407547022 | epot = -65.2155862981077 | etot = -48.4966723793324 +796000 ekin = 8.42449679165107 | erot = 9.23234180670203 | epot = -66.1535110090537 | etot = -48.4966724107006 +797000 ekin = 8.67431436577461 | erot = 9.74356995272924 | epot = -66.9145567255226 | etot = -48.4966724070187 +798000 ekin = 8.82807715634734 | erot = 10.1953217653807 | epot = -67.5200713293466 | etot = -48.4966724076186 +799000 ekin = 8.89463201681582 | erot = 10.5732151309609 | epot = -67.9645195546288 | etot = -48.496672406852 +800000 ekin = 8.89722969177869 | erot = 10.8667677315072 | epot = -68.2606698284465 | etot = -48.4966724051606 +801000 ekin = 8.87138017726285 | erot = 11.0709907383165 | epot = -68.4390433178315 | etot = -48.4966724022522 +802000 ekin = 8.86275607652829 | erot = 11.1875475892946 | epot = -68.5469760646282 | etot = -48.4966723988054 +803000 ekin = 8.9176116746532 | erot = 11.2243264570991 | epot = -68.6386105277505 | etot = -48.4966723959982 +804000 ekin = 9.06730079030281 | erot = 11.193261387315 | epot = -68.7572345726583 | etot = -48.4966723950405 +805000 ekin = 9.31347449932248 | erot = 11.1073163209106 | epot = -68.9174632168106 | etot = -48.4966723965776 +806000 ekin = 9.62719847633812 | erot = 10.9794864719304 | epot = -69.1033573472845 | etot = -48.496672399016 +807000 ekin = 9.96288601612691 | erot = 10.8230663453846 | epot = -69.2826247649949 | etot = -48.4966724034834 +808000 ekin = 10.2497439829731 | erot = 10.6432283956226 | epot = -69.3896447861036 | etot = -48.4966724075079 +809000 ekin = 10.4243193598606 | erot = 10.4427750449352 | epot = -69.3637668147487 | etot = -48.4966724099529 +810000 ekin = 10.4450308647548 | erot = 10.2230440397179 | epot = -69.1647473158114 | etot = -48.4966724113388 +811000 ekin = 10.2721813465492 | erot = 9.97917260809284 | epot = -68.7480263639892 | etot = -48.4966724093471 +812000 ekin = 9.92407619954989 | erot = 9.71416142509092 | epot = -68.1349100296174 | etot = -48.4966724049766 +813000 ekin = 9.46374629336789 | erot = 9.43470533281904 | epot = -67.395124024886 | etot = -48.496672398699 +814000 ekin = 8.98180729338922 | erot = 9.1490260761511 | epot = -66.6275057610053 | etot = -48.4966723914649 +815000 ekin = 8.58163269988549 | erot = 8.8668326191454 | epot = -65.9451377035029 | etot = -48.496672384472 +816000 ekin = 8.36010805287333 | erot = 8.59902958866148 | epot = -65.455810020633 | etot = -48.4966723790982 +817000 ekin = 8.3873440486996 | erot = 8.35708532025249 | epot = -65.2411017456872 | etot = -48.4966723767351 +818000 ekin = 8.68842134848364 | erot = 8.1517568394535 | epot = -65.3368505655993 | etot = -48.4966723776622 +819000 ekin = 9.23925212236388 | erot = 7.99221894929125 | epot = -65.7281434529098 | etot = -48.4966723812547 +820000 ekin = 9.8550592159835 | erot = 7.98557734062691 | epot = -66.3373089296726 | etot = -48.4966723730622 +821000 ekin = 10.558118791073 | erot = 8.08897892641499 | epot = -67.1437700948609 | etot = -48.4966723773729 +822000 ekin = 11.4203555752861 | erot = 8.0982092207411 | epot = -68.0152371771624 | etot = -48.4966723811352 +823000 ekin = 12.244965785656 | erot = 8.16990204354267 | epot = -68.9115402129071 | etot = -48.4966723837084 +824000 ekin = 12.988754108158 | erot = 8.30328899984907 | epot = -69.7887154934266 | etot = -48.4966723854196 +825000 ekin = 13.6250379000391 | erot = 8.49403789232663 | epot = -70.6157481794701 | etot = -48.4966723871044 +826000 ekin = 14.1275801417042 | erot = 8.7318216172602 | epot = -71.3560741514511 | etot = -48.4966723924867 +827000 ekin = 14.4569396392558 | erot = 8.99861686792267 | epot = -71.9522289032949 | etot = -48.4966723961164 +828000 ekin = 14.5801783883225 | erot = 9.2725614536099 | epot = -72.3494122418378 | etot = -48.4966723999054 +829000 ekin = 14.4667887755571 | erot = 9.52899253502381 | epot = -72.4924537132267 | etot = -48.4966724026458 +830000 ekin = 14.1008667947 | erot = 9.74540563437327 | epot = -72.3429448320052 | etot = -48.4966724029319 +831000 ekin = 13.493746625261 | erot = 9.90643642422692 | epot = -71.8968554497801 | etot = -48.4966724002922 +832000 ekin = 12.690621380299 | erot = 10.007761952949 | epot = -71.1950557280236 | etot = -48.4966723947756 +833000 ekin = 11.7661849043984 | erot = 10.0572478688343 | epot = -70.3201051609416 | etot = -48.4966723877089 +834000 ekin = 10.8109948247215 | erot = 10.071354504227 | epot = -69.3790217093276 | etot = -48.496672380379 +835000 ekin = 9.91642597846666 | erot = 10.0705783751749 | epot = -68.483676728931 | etot = -48.4966723752894 +836000 ekin = 9.14363254435414 | erot = 9.95662955052463 | epot = -67.5969343908025 | etot = -48.4966722959237 +837000 ekin = 8.79163957835885 | erot = 9.91123278088581 | epot = -67.1995446575618 | etot = -48.4966722983171 +838000 ekin = 8.42094145797661 | erot = 9.94835266834992 | epot = -66.8659664257576 | etot = -48.4966722994311 +839000 ekin = 8.20536768150395 | erot = 10.012243240367 | epot = -66.7142832242599 | etot = -48.496672302389 +840000 ekin = 8.10932302136739 | erot = 10.1009175364921 | epot = -66.7069128631837 | etot = -48.4966723053242 +841000 ekin = 8.09432718628577 | erot = 10.2103111789734 | epot = -66.8013106733128 | etot = -48.4966723080537 +842000 ekin = 8.12447284830409 | erot = 10.3366191345573 | epot = -66.957764293046 | etot = -48.4966723101846 +843000 ekin = 8.17242564793842 | erot = 10.4770425722838 | epot = -67.1461405317211 | etot = -48.4966723114989 +844000 ekin = 8.22381294807546 | erot = 10.629792152031 | epot = -67.3502774120134 | etot = -48.4966723119069 +845000 ekin = 8.27955127170831 | erot = 10.7936569680123 | epot = -67.5698805512956 | etot = -48.4966723115751 +846000 ekin = 8.35455925353356 | erot = 10.9672036716716 | epot = -67.8184352361507 | etot = -48.4966723109456 +847000 ekin = 8.47238635762968 | erot = 11.1476305380471 | epot = -68.1166892062117 | etot = -48.4966723105349 +848000 ekin = 8.65810273433286 | erot = 11.3297217924147 | epot = -68.4844968372748 | etot = -48.4966723105273 +849000 ekin = 8.9329020856651 | erot = 11.5057838965836 | epot = -68.9353582933334 | etot = -48.4966723110847 +850000 ekin = 9.30778062670253 | erot = 11.6667367391758 | epot = -69.4711896784517 | etot = -48.4966723125733 +851000 ekin = 9.77385593082056 | erot = 11.8036289180235 | epot = -70.074157164614 | etot = -48.4966723157699 +852000 ekin = 10.2902091175593 | erot = 11.9080163477226 | epot = -70.6948977866374 | etot = -48.4966723213555 +853000 ekin = 10.7774710897525 | erot = 11.9704639281082 | epot = -71.2446073468658 | etot = -48.4966723290051 +854000 ekin = 11.1286098495727 | erot = 11.9790690570371 | epot = -71.604351243113 | etot = -48.4966723365032 +855000 ekin = 11.2404537225969 | erot = 11.9198426881727 | epot = -71.6569687522265 | etot = -48.4966723414569 +856000 ekin = 11.0533273910054 | erot = 11.7779965318103 | epot = -71.3279962637786 | etot = -48.4966723409628 +857000 ekin = 10.5849568284532 | erot = 11.5448386331215 | epot = -70.626467795706 | etot = -48.4966723341314 +858000 ekin = 9.93782549625797 | erot = 11.2226264151964 | epot = -69.6571242340316 | etot = -48.4966723225772 +859000 ekin = 9.27338883856784 | erot = 10.8254282711299 | epot = -68.5954894195332 | etot = -48.4966723098354 +860000 ekin = 8.76267013930508 | erot = 10.3757646939758 | epot = -67.6351071329322 | etot = -48.4966722996514 +861000 ekin = 8.53556496732127 | erot = 9.89928978757217 | epot = -66.9315270491791 | etot = -48.4966722942857 +862000 ekin = 8.65070986986339 | erot = 9.42036719872688 | epot = -66.5677493624818 | etot = -48.4966722938915 +863000 ekin = 9.09319445840874 | erot = 8.96001365957565 | epot = -66.5498804151446 | etot = -48.4966722971602 +864000 ekin = 9.79331572305551 | erot = 8.53570874170276 | epot = -66.8256967670887 | etot = -48.4966723023304 +865000 ekin = 10.6528659483603 | erot = 8.1619337481963 | epot = -67.3114720044079 | etot = -48.4966723078513 +866000 ekin = 11.570639470114 | erot = 7.85082867468824 | epot = -67.9181404559871 | etot = -48.4966723111849 +867000 ekin = 12.4665855150464 | erot = 7.61306293828822 | epot = -68.5763207677325 | etot = -48.4966723143979 +868000 ekin = 13.2806731240691 | erot = 7.45693596344013 | epot = -69.2342814034079 | etot = -48.4966723158987 +869000 ekin = 13.9812766459746 | erot = 7.38865717133806 | epot = -69.8666061334702 | etot = -48.4966723161576 +870000 ekin = 14.5601728177746 | erot = 7.41145610128879 | epot = -70.4683012354412 | etot = -48.4966723163778 +871000 ekin = 15.0180932154381 | erot = 7.52387391479662 | epot = -71.0386394482707 | etot = -48.496672318036 +872000 ekin = 15.3437544430603 | erot = 7.71754298435372 | epot = -71.5579697497311 | etot = -48.496672322317 +873000 ekin = 15.4947478924952 | erot = 7.97535948551146 | epot = -71.9667797066116 | etot = -48.496672328605 +874000 ekin = 15.407202231947 | erot = 8.27349566688775 | epot = -72.1773702337631 | etot = -48.4966723349283 +875000 ekin = 15.0202820880963 | erot = 8.58584611780907 | epot = -72.1028005443991 | etot = -48.4966723384937 +876000 ekin = 14.3103753074346 | erot = 8.89001531355927 | epot = -71.6970629580795 | etot = -48.4966723370855 +877000 ekin = 13.3177867535852 | erot = 9.17198109359335 | epot = -70.9864401776007 | etot = -48.4966723304222 +878000 ekin = 12.1489812351109 | erot = 9.42690022996156 | epot = -70.0725537857661 | etot = -48.4966723206936 +879000 ekin = 10.9478679143888 | erot = 9.65570814731649 | epot = -69.1002483732838 | etot = -48.4966723115786 +880000 ekin = 9.84816823143918 | erot = 9.86012585832544 | epot = -68.2049663957869 | etot = -48.4966723060222 +881000 ekin = 8.93418864746356 | erot = 10.0399671441925 | epot = -67.4708280961072 | etot = -48.4966723044512 +882000 ekin = 8.23233878449478 | erot = 10.1944686101195 | epot = -66.9234796997606 | etot = -48.4966723051463 +883000 ekin = 7.73079373835382 | erot = 10.3254556489762 | epot = -66.5529216930004 | etot = -48.4966723056704 +884000 ekin = 7.40639354985591 | erot = 10.4389581940177 | epot = -66.3420240509761 | etot = -48.4966723071025 +885000 ekin = 7.23012883993839 | erot = 10.5425263257092 | epot = -66.2693274739808 | etot = -48.4966723083332 +886000 ekin = 7.17188160896479 | erot = 10.6423872901515 | epot = -66.3109412087852 | etot = -48.4966723096689 +887000 ekin = 7.20359993936233 | erot = 10.7423767443422 | epot = -66.442648994669 | etot = -48.4966723109645 +888000 ekin = 7.30083390128708 | erot = 10.8444815153507 | epot = -66.6419877285173 | etot = -48.4966723118796 +889000 ekin = 7.44584663032084 | erot = 10.9502816363572 | epot = -66.8928005790067 | etot = -48.4966723123287 +890000 ekin = 7.62600694147961 | erot = 11.0610746470698 | epot = -67.1837539023109 | etot = -48.4966723137615 +891000 ekin = 7.81873874270141 | erot = 11.1753311202036 | epot = -67.4907421800912 | etot = -48.4966723171861 +892000 ekin = 7.97874969401364 | erot = 11.2859136977755 | epot = -67.7613357142635 | etot = -48.4966723224743 +893000 ekin = 8.03989395229215 | erot = 11.3794214309858 | epot = -67.9159877114687 | etot = -48.4966723281907 +894000 ekin = 7.93829359555365 | erot = 11.4397930632517 | epot = -67.8747589906465 | etot = -48.4966723318411 +895000 ekin = 7.64207855034557 | erot = 11.4549096573215 | epot = -67.5936605304564 | etot = -48.4966723227894 +896000 ekin = 7.25994289827124 | erot = 11.4314794324918 | epot = -67.1880946508022 | etot = -48.4966723200391 +897000 ekin = 6.87440345797014 | erot = 11.3807194356204 | epot = -66.7517952086825 | etot = -48.496672315092 +898000 ekin = 6.54072238139674 | erot = 11.3170504950422 | epot = -66.354445186451 | etot = -48.496672310012 +899000 ekin = 6.31497972642606 | erot = 11.2562721777788 | epot = -66.0679242108463 | etot = -48.4966723066414 +900000 ekin = 6.23427080209186 | erot = 11.2089558194278 | epot = -65.9398989273792 | etot = -48.4966723058596 +901000 ekin = 6.30716786529804 | erot = 11.1769912987548 | epot = -65.9808314715013 | etot = -48.4966723074485 +902000 ekin = 6.51603863961298 | erot = 11.1540745980084 | epot = -66.166785548034 | etot = -48.4966723104126 +903000 ekin = 6.82764115165212 | erot = 11.1292357610214 | epot = -66.4535492262252 | etot = -48.4966723135516 +904000 ekin = 7.2059458167967 | erot = 11.0915307924457 | epot = -66.7941489251963 | etot = -48.4966723159539 +905000 ekin = 7.62139055525756 | erot = 11.0338529932702 | epot = -67.1519158659189 | etot = -48.4966723173912 +906000 ekin = 8.0531440169716 | erot = 10.9545483953339 | epot = -67.5043647304589 | etot = -48.4966723181534 +907000 ekin = 8.48596871323775 | erot = 10.8568809769567 | epot = -67.839522008857 | etot = -48.4966723186626 +908000 ekin = 8.90584093631453 | erot = 10.7475317189068 | epot = -68.1500449743946 | etot = -48.4966723191733 +909000 ekin = 9.2981187661667 | erot = 10.6353835916215 | epot = -68.4301746772618 | etot = -48.4966723194736 +910000 ekin = 9.64930057745103 | erot = 10.5309201112748 | epot = -68.6768930082989 | etot = -48.4966723195732 +911000 ekin = 9.94798520561604 | erot = 10.445428126332 | epot = -68.8900856515363 | etot = -48.4966723195882 +912000 ekin = 10.1842847265749 | erot = 10.3896169166176 | epot = -69.0705739631292 | etot = -48.4966723199367 +913000 ekin = 10.3464242432486 | erot = 10.371503449062 | epot = -69.2146000133927 | etot = -48.4966723210821 +914000 ekin = 10.4159486656299 | erot = 10.3940912351748 | epot = -69.3067122242574 | etot = -48.4966723234527 +915000 ekin = 10.3649219584732 | erot = 10.4538252075313 | epot = -69.3154194926583 | etot = -48.4966723266538 +916000 ekin = 10.1612630535764 | erot = 10.5413791273757 | epot = -69.1993145104154 | etot = -48.4966723294633 +917000 ekin = 9.79071145878735 | erot = 10.6444144951849 | epot = -68.9317982845541 | etot = -48.4966723305818 +918000 ekin = 9.26089495094651 | erot = 10.7518360031647 | epot = -68.509403282558 | etot = -48.4966723284468 +919000 ekin = 8.61736183915388 | erot = 10.8585966357191 | epot = -67.9726307968488 | etot = -48.4966723219758 +920000 ekin = 7.96059242727767 | erot = 10.9667865222643 | epot = -67.4240512625502 | etot = -48.4966723130081 +921000 ekin = 7.42062866669523 | erot = 11.0831224396019 | epot = -67.0004234112517 | etot = -48.4966723049545 +922000 ekin = 7.11192604620465 | erot = 11.213865062059 | epot = -66.8224634097993 | etot = -48.4966723015356 +923000 ekin = 7.08988024943638 | erot = 11.3600862488331 | epot = -66.9466388009244 | etot = -48.496672302655 +924000 ekin = 7.33691451843237 | erot = 11.5138164836438 | epot = -67.3474033140639 | etot = -48.4966723119878 +925000 ekin = 7.75066984786481 | erot = 11.6552585802304 | epot = -67.9026007500439 | etot = -48.4966723219487 +926000 ekin = 8.19653351914579 | erot = 11.7619530750869 | epot = -68.455158925525 | etot = -48.4966723312923 +927000 ekin = 8.54738330763445 | erot = 11.8134968265722 | epot = -68.8575524720345 | etot = -48.4966723378279 +928000 ekin = 8.71145228710507 | erot = 11.7955386585214 | epot = -69.0036632860693 | etot = -48.4966723404428 +929000 ekin = 8.64121812944182 | erot = 11.702544250028 | epot = -68.8404347191515 | etot = -48.4966723396816 +930000 ekin = 8.33447880146975 | erot = 11.5389737680376 | epot = -68.3701249045833 | etot = -48.4966723350759 +931000 ekin = 7.84128687972334 | erot = 11.3199153556612 | epot = -67.6578745633159 | etot = -48.4966723279314 +932000 ekin = 7.24436702165883 | erot = 11.0677318732717 | epot = -66.808771214749 | etot = -48.4966723198185 +933000 ekin = 6.63984713610501 | erot = 10.8074687702607 | epot = -65.9439882187064 | etot = -48.4966723123406 +934000 ekin = 6.11754593051298 | erot = 10.5621552833725 | epot = -65.1763735206371 | etot = -48.4966723067517 +935000 ekin = 5.74541765521402 | erot = 10.3493855079979 | epot = -64.5914754667476 | etot = -48.4966723035357 +936000 ekin = 5.56181702344705 | erot = 10.1798783881607 | epot = -64.2383677144363 | etot = -48.4966723028286 +937000 ekin = 5.57387640327936 | erot = 10.0571518020917 | epot = -64.1277005096326 | etot = -48.4966723042616 +938000 ekin = 5.76140456209132 | erot = 9.97823911606649 | epot = -64.2363159855043 | etot = -48.4966723073465 +939000 ekin = 6.08318988638494 | erot = 9.93455888124384 | epot = -64.5144210794316 | etot = -48.4966723118029 +940000 ekin = 6.48293885679984 | erot = 9.91175572325734 | epot = -64.8913668973667 | etot = -48.4966723173095 +941000 ekin = 6.89458667494459 | erot = 9.89006577308746 | epot = -65.2813247714941 | etot = -48.4966723234621 +942000 ekin = 7.2486944403872 | erot = 9.84545861919656 | epot = -65.5908253891153 | etot = -48.4966723295315 +943000 ekin = 7.48274008792501 | erot = 9.75224430251525 | epot = -65.73165672461 | etot = -48.4966723341697 +944000 ekin = 7.55661078927992 | erot = 9.58809869855624 | epot = -65.6413818235762 | etot = -48.49667233574 +945000 ekin = 7.47011756783039 | erot = 9.34043578936074 | epot = -65.3072256902498 | etot = -48.4966723330586 +946000 ekin = 7.27386532679615 | erot = 9.01155536675472 | epot = -64.7820930198635 | etot = -48.4966723263126 +947000 ekin = 7.06319370201748 | erot = 8.61969480788043 | epot = -64.179560827485 | etot = -48.4966723175871 +948000 ekin = 6.95249219209068 | erot = 8.19479074961839 | epot = -63.6439552510929 | etot = -48.4966723093838 +949000 ekin = 7.04165184843665 | erot = 7.77196767267864 | epot = -63.3102918255315 | etot = -48.4966723044162 +950000 ekin = 7.38393235005282 | erot = 7.38215863435772 | epot = -63.2627632880478 | etot = -48.4966723036373 +951000 ekin = 7.97686792819456 | erot = 7.04490011949532 | epot = -63.5184403540008 | etot = -48.4966723063109 +952000 ekin = 8.77198923537714 | erot = 6.76886820062407 | epot = -64.0375297473456 | etot = -48.4966723113444 +953000 ekin = 9.68951089962173 | erot = 6.55318209056052 | epot = -64.7393653086516 | etot = -48.4966723184694 +954000 ekin = 10.625545173257 | erot = 6.39139135053334 | epot = -65.5136088501269 | etot = -48.4966723263366 +955000 ekin = 11.459195976534 | erot = 6.27379828419293 | epot = -66.2296665951486 | etot = -48.4966723344217 +956000 ekin = 12.0705908699296 | erot = 6.18965545539867 | epot = -66.7569186667193 | etot = -48.496672341391 +957000 ekin = 12.3578057515742 | erot = 6.13109121395203 | epot = -66.9855693108173 | etot = -48.4966723452911 +958000 ekin = 12.2639561605225 | erot = 6.09526076408633 | epot = -66.8558892689087 | etot = -48.4966723442999 +959000 ekin = 11.8028932787518 | erot = 6.08530913759149 | epot = -66.3848747536715 | etot = -48.4966723373283 +960000 ekin = 11.0657748712033 | erot = 6.10961273201249 | epot = -65.6720599301514 | etot = -48.4966723269356 +961000 ekin = 10.1976851857911 | erot = 6.17940626632498 | epot = -64.8737637674829 | etot = -48.4966723153668 +962000 ekin = 9.36006056033443 | erot = 6.3057643499174 | epot = -64.1624972165041 | etot = -48.4966723062522 +963000 ekin = 8.68052625435703 | erot = 6.49616547714195 | epot = -63.6733640336944 | etot = -48.4966723021954 +964000 ekin = 8.21670813103556 | erot = 6.75219994305738 | epot = -63.4655803776174 | etot = -48.4966723035245 +965000 ekin = 7.95112951723659 | erot = 7.06933978727814 | epot = -63.5171416128752 | etot = -48.4966723083604 +966000 ekin = 7.81882046045959 | erot = 7.43840285638279 | epot = -63.7538956305659 | etot = -48.4966723137236 +967000 ekin = 7.74912903238494 | erot = 7.84702228791584 | epot = -64.0928236389113 | etot = -48.4966723186105 +968000 ekin = 7.67539244782124 | erot = 8.28177833614435 | epot = -64.4538431057827 | etot = -48.4966723218171 +969000 ekin = 7.55990272706149 | erot = 8.72822682525186 | epot = -64.7848018759069 | etot = -48.4966723235936 +970000 ekin = 7.38809514504139 | erot = 9.1706253329465 | epot = -65.0553928030932 | etot = -48.4966723251053 +971000 ekin = 7.15239238646895 | erot = 9.59185822210274 | epot = -65.2409229350178 | etot = -48.4966723264461 +972000 ekin = 6.85180495473256 | erot = 9.97461998900114 | epot = -65.323097270943 | etot = -48.4966723272093 +973000 ekin = 6.49404712572963 | erot = 10.3038859961783 | epot = -65.2946054486949 | etot = -48.4966723267869 +974000 ekin = 6.10144996584987 | erot = 10.5696876848613 | epot = -65.1678099751018 | etot = -48.4966723243906 +975000 ekin = 5.71827862095584 | erot = 10.768092346607 | epot = -64.9830432881918 | etot = -48.4966723206289 +976000 ekin = 5.40201311505247 | erot = 10.9003005365461 | epot = -64.7989859682497 | etot = -48.4966723166511 +977000 ekin = 5.20833587548647 | erot = 10.9708214105959 | epot = -64.6758296002104 | etot = -48.496672314128 +978000 ekin = 5.16924581638857 | erot = 10.9846732064771 | epot = -64.6505913371465 | etot = -48.4966723142808 +979000 ekin = 5.27779877902274 | erot = 10.9455170781611 | epot = -64.7199881739085 | etot = -48.4966723167247 +980000 ekin = 5.49322046495708 | erot = 10.8569988007143 | epot = -64.8468915854391 | etot = -48.4966723197677 +981000 ekin = 5.76179865074904 | erot = 10.726517715687 | epot = -64.9849886877658 | etot = -48.4966723213298 +982000 ekin = 6.0434859150675 | erot = 10.5685834909351 | epot = -65.1087417263039 | etot = -48.4966723203013 +983000 ekin = 6.32848467150841 | erot = 10.4050435737129 | epot = -65.2302005622159 | etot = -48.4966723169946 +984000 ekin = 6.63689938808603 | erot = 10.2617391991563 | epot = -65.3953108999642 | etot = -48.4966723127219 +985000 ekin = 7.00519514142896 | erot = 10.1634367427884 | epot = -65.6653041932412 | etot = -48.4966723090238 +986000 ekin = 7.46792966870151 | erot = 10.1293593733502 | epot = -66.0939613491783 | etot = -48.4966723071267 +987000 ekin = 8.0417524024767 | erot = 10.170567974692 | epot = -66.7089926848975 | etot = -48.4966723077288 +988000 ekin = 8.71523239355653 | erot = 10.2892285366076 | epot = -67.5011332411574 | etot = -48.4966723109932 +989000 ekin = 9.44555556323164 | erot = 10.4792258391849 | epot = -68.4214537221049 | etot = -48.4966723196884 +990000 ekin = 10.147314872708 | erot = 10.722478708467 | epot = -69.3664659087734 | etot = -48.4966723275984 +991000 ekin = 10.7156853232285 | erot = 10.9958515592977 | epot = -70.2082092180937 | etot = -48.4966723355675 +992000 ekin = 11.0552138419303 | erot = 11.2781950491444 | epot = -70.8300812327856 | etot = -48.496672341711 +993000 ekin = 11.0952058420832 | erot = 11.5520851648231 | epot = -71.1439633511133 | etot = -48.496672344207 +994000 ekin = 10.8115610752779 | erot = 11.8083197905567 | epot = -71.1165532078995 | etot = -48.4966723420649 +995000 ekin = 10.2380910205381 | erot = 12.0483836075147 | epot = -70.7831469637494 | etot = -48.4966723356967 +996000 ekin = 9.46083674880266 | erot = 12.2834739306309 | epot = -70.2409830062614 | etot = -48.4966723268278 +997000 ekin = 8.59669857335092 | erot = 12.5302960540965 | epot = -69.6236669451915 | etot = -48.496672317744 +998000 ekin = 7.76544231192214 | erot = 12.806128320963 | epot = -69.0682429431554 | etot = -48.4966723102702 +999000 ekin = 7.06575290471557 | erot = 13.1250004270275 | epot = -68.6874256372488 | etot = -48.4966723055057 +1000000 ekin = 6.56133017801672 | erot = 13.4950387121477 | epot = -68.5530411938935 | etot = -48.4966723037291 + 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 +Loop time of 11.4095 on 4 procs for 1000000 steps with 10 atoms + +Performance: 129.189 ns/day, 0.186 hours/ns, 87646.083 timesteps/s, 876.461 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.9984 | 4.6915 | 6.6489 | 59.9 | 41.12 +Bond | 0.15743 | 0.20489 | 0.24566 | 8.9 | 1.80 +Neigh | 0.003395 | 0.0034335 | 0.003477 | 0.1 | 0.03 +Comm | 2.5981 | 4.8289 | 6.5413 | 64.5 | 42.32 +Output | 0.054733 | 0.058039 | 0.065343 | 1.8 | 0.51 +Modify | 0.4272 | 0.49029 | 0.54447 | 6.4 | 4.30 +Other | | 1.132 | | | 9.93 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 16 max 2 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 new file mode 100644 index 0000000000..7acde1b080 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * oxdna2.real +special_bonds fene + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv oxdna2.real +pair_coeff * * oxdna2/stk seqav 300.0 8.06199211612242 0.005309213 oxdna2.real +pair_coeff * * oxdna2/hbond seqav oxdna2.real +pair_coeff 1 4 oxdna2/hbond seqav oxdna2.real +pair_coeff 2 3 oxdna2/hbond seqav oxdna2.real +pair_coeff * * oxdna2/xstk oxdna2.real +pair_coeff * * oxdna2/coaxstk oxdna2.real +pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real + + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..9408282187 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1118 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxdna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.64003240988628 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.9029330618618 | etot = -50.5142754103307 +Per MPI rank memory allocation (min/avg/max) = 7.467 | 7.467 | 7.467 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.289462 6.3865285 -67.29606 -0.044626926 39304000 +1000 ekin = 6.41540831684953 | erot = 17.3249788985168 | epot = -74.2546626270295 | etot = -50.5142754116631 +2000 ekin = 6.27991122577832 | erot = 17.8454504610745 | epot = -74.6396371002362 | etot = -50.5142754133834 +3000 ekin = 6.20398291945338 | erot = 18.314076603922 | epot = -75.0323349385582 | etot = -50.5142754151829 +4000 ekin = 6.1863619976757 | erot = 18.7040547099771 | epot = -75.4046921244017 | etot = -50.5142754167489 +5000 ekin = 6.2221573215847 | erot = 18.9942188143058 | epot = -75.7306515537703 | etot = -50.5142754178798 +6000 ekin = 6.30420734178878 | erot = 19.1708709879921 | epot = -75.9893537482964 | etot = -50.5142754185155 +7000 ekin = 6.42413491039012 | erot = 19.2280244216481 | epot = -76.1664347507277 | etot = -50.5142754186894 +8000 ekin = 6.57305019042843 | erot = 19.1666743693588 | epot = -76.2539999782607 | etot = -50.5142754184734 +9000 ekin = 6.74208660925334 | erot = 18.9937209190127 | epot = -76.2500829461571 | etot = -50.514275417891 +10000 ekin = 6.92290866428275 | erot = 18.721233888504 | epot = -76.1584179697748 | etot = -50.514275416988 +11000 ekin = 7.10814925172427 | erot = 18.3654806858384 | epot = -75.9879053534121 | etot = -50.5142754158494 +12000 ekin = 7.29164020767442 | erot = 17.9454168333363 | epot = -75.7513324556478 | etot = -50.514275414637 +13000 ekin = 7.46835372796839 | erot = 17.4806722087774 | epot = -75.4633013502363 | etot = -50.5142754134906 +14000 ekin = 7.63410684865959 | erot = 16.9894852695683 | epot = -75.1378675308068 | etot = -50.514275412579 +15000 ekin = 7.78518315372064 | erot = 16.4873283506092 | epot = -74.786786916147 | etot = -50.5142754118172 +16000 ekin = 7.91804895618152 | erot = 15.9866370289751 | epot = -74.4189613960958 | etot = -50.5142754109392 +17000 ekin = 8.02929115914049 | erot = 15.4954883395917 | epot = -74.039054909871 | etot = -50.5142754111388 +18000 ekin = 8.11580274929381 | erot = 15.0161795148028 | epot = -73.6462576756318 | etot = -50.5142754115352 +19000 ekin = 8.17521064582063 | erot = 14.545500722027 | epot = -73.2349867798162 | etot = -50.5142754119685 +20000 ekin = 8.2064655331787 | erot = 14.0791106720699 | epot = -72.7998516175188 | etot = -50.5142754122702 +21000 ekin = 8.21050499747768 | erot = 13.6133776866134 | epot = -72.3381580963795 | etot = -50.5142754122884 +22000 ekin = 8.19089628973037 | erot = 13.1469621627645 | epot = -71.8521338644035 | etot = -50.5142754119086 +23000 ekin = 8.154366254026 | erot = 12.6819076192474 | epot = -71.3505492843428 | etot = -50.5142754110693 +24000 ekin = 8.11112226003199 | erot = 12.2241028664328 | epot = -70.8495005362371 | etot = -50.5142754097723 +25000 ekin = 8.07483898562208 | erot = 11.783077489027 | epot = -70.3721918827438 | etot = -50.5142754080948 +26000 ekin = 8.06214574493345 | erot = 11.3711691532402 | epot = -69.9475903043468 | etot = -50.5142754061732 +27000 ekin = 8.09157304392363 | erot = 11.0021655564046 | epot = -69.6080140045702 | etot = -50.5142754042419 +28000 ekin = 8.18160915522528 | erot = 10.6895124998217 | epot = -69.3853970576593 | etot = -50.5142754026123 +29000 ekin = 8.34799192749685 | erot = 10.4442109367339 | epot = -69.3064782658694 | etot = -50.5142754016386 +30000 ekin = 8.6005090155205 | erot = 10.2725968652589 | epot = -69.387381282446 | etot = -50.5142754016666 +31000 ekin = 8.93993736466304 | erot = 10.1743202831904 | epot = -69.628533050782 | etot = -50.5142754029286 +32000 ekin = 9.35601638498844 | erot = 10.140997954843 | epot = -70.0112897452844 | etot = -50.514275405453 +33000 ekin = 9.82730889560453 | erot = 10.157308804684 | epot = -70.4988931092325 | etot = -50.5142754089439 +34000 ekin = 10.3233617248882 | erot = 10.2017701889081 | epot = -71.0394073268383 | etot = -50.5142754130419 +35000 ekin = 10.8090561190438 | erot = 10.247264926477 | epot = -71.5705964624689 | etot = -50.5142754169481 +36000 ekin = 11.249914122839 | erot = 10.2681203532653 | epot = -72.0323098961298 | etot = -50.5142754200254 +37000 ekin = 11.6169651147169 | erot = 10.2446303624725 | epot = -72.3758708990397 | etot = -50.5142754218503 +38000 ekin = 11.8900149081475 | erot = 10.1661461993862 | epot = -72.570436529843 | etot = -50.5142754223094 +39000 ekin = 12.0587831385577 | erot = 10.0319213337583 | epot = -72.6049798938919 | etot = -50.5142754215758 +40000 ekin = 12.122142396546 | erot = 9.84972970547098 | epot = -72.486147522015 | etot = -50.514275419998 +41000 ekin = 12.0861841074656 | erot = 9.63306258024731 | epot = -72.2335221056766 | etot = -50.5142754179636 +42000 ekin = 11.9619003024208 | erot = 9.39799829870687 | epot = -71.87417401693 | etot = -50.5142754158023 +43000 ekin = 11.763028556965 | erot = 9.16060997815283 | epot = -71.437913948862 | etot = -50.5142754137441 +44000 ekin = 11.5042972043492 | erot = 8.9352528014311 | epot = -70.9538254179092 | etot = -50.5142754121289 +45000 ekin = 11.2001042846034 | erot = 8.73270158680084 | epot = -70.4470812820298 | etot = -50.5142754106255 +46000 ekin = 10.8635866168487 | erot = 8.56191440586786 | epot = -69.9397764321241 | etot = -50.5142754094075 +47000 ekin = 10.5060426541438 | erot = 8.43032536515553 | epot = -69.4506434277691 | etot = -50.5142754084698 +48000 ekin = 10.1367333285103 | erot = 8.3437951227817 | epot = -68.9948038590509 | etot = -50.514275407759 +49000 ekin = 9.76306209921957 | erot = 8.30714647396251 | epot = -68.5844839803859 | etot = -50.5142754072038 +50000 ekin = 9.39110096123118 | erot = 8.32465746225203 | epot = -68.2300338302009 | etot = -50.5142754067177 +51000 ekin = 9.02637094808728 | erot = 8.40044977381002 | epot = -67.9410961281177 | etot = -50.5142754062204 +52000 ekin = 8.6747296083158 | erot = 8.53870234353609 | epot = -67.7277073575007 | etot = -50.5142754056488 +53000 ekin = 8.34318047181607 | erot = 8.74362113488868 | epot = -67.6010770116707 | etot = -50.5142754049659 +54000 ekin = 8.04040850085707 | erot = 9.01907630543251 | epot = -67.573760210546 | etot = -50.5142754042564 +55000 ekin = 7.77685567444779 | erot = 9.36744157045986 | epot = -67.6585726485232 | etot = -50.5142754036156 +56000 ekin = 7.56421834771052 | erot = 9.78833936441828 | epot = -67.8668331153473 | etot = -50.5142754032185 +57000 ekin = 7.41438670675999 | erot = 10.2770459211366 | epot = -68.2057080311509 | etot = -50.5142754032544 +58000 ekin = 7.33802624874224 | erot = 10.8230821587553 | epot = -68.6753838113651 | etot = -50.5142754038675 +59000 ekin = 7.34316098271584 | erot = 11.4095663142002 | epot = -69.2670027020093 | etot = -50.5142754050933 +60000 ekin = 7.43413000753824 | erot = 12.0137183042261 | epot = -69.9621237186161 | etot = -50.5142754068517 +61000 ekin = 7.61111888193116 | erot = 12.6084567926324 | epot = -70.7338510836113 | etot = -50.5142754090478 +62000 ekin = 7.870212751877 | erot = 13.1643184159412 | epot = -71.548806579169 | etot = -50.5142754113508 +63000 ekin = 8.20369524488213 | erot = 13.6538505067939 | epot = -72.3718211650923 | etot = -50.5142754134162 +64000 ekin = 8.60031282923883 | erot = 14.0539021280606 | epot = -73.1684903728585 | etot = -50.5142754155591 +65000 ekin = 9.04632694082969 | erot = 14.3452399471043 | epot = -73.9058423052425 | etot = -50.5142754173085 +66000 ekin = 9.52633841545716 | erot = 14.5163977172634 | epot = -74.5570115512596 | etot = -50.5142754185391 +67000 ekin = 10.023966290935 | erot = 14.5650853618126 | epot = -75.1033270719431 | etot = -50.5142754191956 +68000 ekin = 10.5223769651099 | erot = 14.4984989976631 | epot = -75.5351513820878 | etot = -50.5142754193148 +69000 ekin = 11.0045882552174 | erot = 14.3324567229674 | epot = -75.8513203972072 | etot = -50.5142754190223 +70000 ekin = 11.4535533147711 | erot = 14.0893789066284 | epot = -76.057207639911 | etot = -50.5142754185115 +71000 ekin = 11.8521538801903 | erot = 13.79542130906 | epot = -76.1618506069767 | etot = -50.5142754177265 +72000 ekin = 12.1833321321141 | erot = 13.477970603226 | epot = -76.1755781528749 | etot = -50.5142754175347 +73000 ekin = 12.4276815038091 | erot = 13.1602120049099 | epot = -76.1021689263872 | etot = -50.5142754176682 +74000 ekin = 12.5675503165872 | erot = 12.8593249179889 | epot = -75.9411506526185 | etot = -50.5142754180425 +75000 ekin = 12.5880722472041 | erot = 12.5864734132401 | epot = -75.6888210788976 | etot = -50.5142754184534 +76000 ekin = 12.4791879307482 | erot = 12.3474886698871 | epot = -75.3409520192492 | etot = -50.5142754186139 +77000 ekin = 12.2380594263611 | erot = 12.1445664156593 | epot = -74.8969012602668 | etot = -50.5142754182465 +78000 ekin = 11.8710909455366 | erot = 11.9782430722448 | epot = -74.3636094349577 | etot = -50.5142754171763 +79000 ekin = 11.3949317822823 | erot = 11.848879253422 | epot = -73.7580864511041 | etot = -50.5142754153999 +80000 ekin = 10.8360121848366 | erot = 11.7571641077354 | epot = -73.1074517056631 | etot = -50.5142754130911 +81000 ekin = 10.2285029505784 | erot = 11.7036410573988 | epot = -72.4464194185281 | etot = -50.5142754105509 +82000 ekin = 9.61095186500036 | erot = 11.6876732074591 | epot = -71.812900480592 | etot = -50.5142754081325 +83000 ekin = 9.02210953811139 | erot = 11.7064078446989 | epot = -71.2427927889811 | etot = -50.5142754061708 +84000 ekin = 8.49658156956786 | erot = 11.7541576431629 | epot = -70.7650146176588 | etot = -50.514275404928 +85000 ekin = 8.06096889575731 | erot = 11.8223883028496 | epot = -70.3976326031555 | etot = -50.5142754045486 +86000 ekin = 7.73111762512489 | erot = 11.9003213122164 | epot = -70.145714342385 | etot = -50.5142754050437 +87000 ekin = 7.51095945896616 | erot = 11.9760199352984 | epot = -70.0012548008789 | etot = -50.5142754066143 +88000 ekin = 7.39125161739367 | erot = 12.0367692288908 | epot = -69.9422962547361 | etot = -50.5142754084516 +89000 ekin = 7.35291960067763 | erot = 12.0715131146599 | epot = -69.9387081257095 | etot = -50.5142754103719 +90000 ekin = 7.37292152740792 | erot = 12.0742094418178 | epot = -69.9614063812379 | etot = -50.5142754120122 +91000 ekin = 7.42677225769639 | erot = 12.0445134023064 | epot = -69.9855610731053 | etot = -50.5142754131025 +92000 ekin = 7.49195579980711 | erot = 11.9883651963225 | epot = -69.9945964096581 | etot = -50.5142754135285 +93000 ekin = 7.55030810819686 | erot = 11.9173535388133 | epot = -69.9819370603461 | etot = -50.5142754133359 +94000 ekin = 7.58924049100661 | erot = 11.8468330690203 | epot = -69.9503489726995 | etot = -50.5142754126726 +95000 ekin = 7.6020025204481 | erot = 11.7936183338065 | epot = -69.9098962660033 | etot = -50.5142754117487 +96000 ekin = 7.58730388646345 | erot = 11.7732310350296 | epot = -69.8748103322612 | etot = -50.5142754107681 +97000 ekin = 7.54854000456008 | erot = 11.7975124404598 | epot = -69.8603278549292 | etot = -50.5142754099092 +98000 ekin = 7.49272694028245 | erot = 11.8729196687565 | epot = -69.8799220183582 | etot = -50.5142754093192 +99000 ekin = 7.4291494757019 | erot = 11.9995813313698 | epot = -69.9430062161875 | etot = -50.5142754091158 +100000 ekin = 7.36773967938524 | erot = 12.1710710801622 | epot = -70.0530861689363 | etot = -50.5142754093889 +101000 ekin = 7.31732397084039 | erot = 12.3748173436258 | epot = -70.2064167246486 | etot = -50.5142754101824 +102000 ekin = 7.28403638324999 | erot = 12.5931097957223 | epot = -70.3914215904351 | etot = -50.5142754114629 +103000 ekin = 7.27028672218544 | erot = 12.8047065613041 | epot = -70.5892686965879 | etot = -50.5142754130984 +104000 ekin = 7.27461582345194 | erot = 12.9870305824843 | epot = -70.7759218207906 | etot = -50.5142754148544 +105000 ekin = 7.29256428498991 | erot = 13.1188507799813 | epot = -70.9256904813943 | etot = -50.5142754164232 +106000 ekin = 7.31837884124417 | erot = 13.1831707086961 | epot = -71.0158249674225 | etot = -50.5142754174823 +107000 ekin = 7.34712371511234 | erot = 13.1698989274595 | epot = -71.031298060336 | etot = -50.5142754177642 +108000 ekin = 7.37665826766637 | erot = 13.0778272245795 | epot = -70.9687609093631 | etot = -50.5142754171173 +109000 ekin = 7.4090189086913 | erot = 12.9155349189484 | epot = -70.8388292431721 | etot = -50.5142754155324 +110000 ekin = 7.45094132862665 | erot = 12.7010355373242 | epot = -70.6662522790923 | etot = -50.5142754131415 +111000 ekin = 7.51347081219244 | erot = 12.46020149619 | epot = -70.4879477185786 | etot = -50.5142754101962 +112000 ekin = 7.61074849763088 | erot = 12.2241598717144 | epot = -70.3491837763853 | etot = -50.5142754070401 +113000 ekin = 7.75811427376647 | erot = 12.0259242572139 | epot = -70.2983139350605 | etot = -50.5142754040801 +114000 ekin = 7.96968357180601 | erot = 11.8965473949302 | epot = -70.3805063684906 | etot = -50.5142754017543 +115000 ekin = 8.25649742679397 | erot = 11.8610413387427 | epot = -70.6318141648406 | etot = -50.514275399304 +116000 ekin = 8.62901108799767 | erot = 11.9338020389737 | epot = -71.0770885267353 | etot = -50.5142753997639 +117000 ekin = 9.07979306129225 | erot = 12.11683106496 | epot = -71.7108995279875 | etot = -50.5142754017353 +118000 ekin = 9.58966909201972 | erot = 12.3984864178258 | epot = -72.5024309149985 | etot = -50.5142754051531 +119000 ekin = 10.1306989356929 | erot = 12.7538188996439 | epot = -73.3987932450652 | etot = -50.5142754097284 +120000 ekin = 10.6681502559762 | erot = 13.1469968867685 | epot = -74.3294225577253 | etot = -50.5142754149806 +121000 ekin = 11.1636445520073 | erot = 13.5354730446192 | epot = -75.2133930169272 | etot = -50.5142754203007 +122000 ekin = 11.57897975496 | erot = 13.8753321908141 | epot = -75.9685873708298 | etot = -50.5142754250557 +123000 ekin = 11.8800282928193 | erot = 14.1269962436853 | epot = -76.5212999651875 | etot = -50.514275428683 +124000 ekin = 12.0401500514962 | erot = 14.2603474738997 | epot = -76.8147729561754 | etot = -50.5142754307795 +125000 ekin = 12.0426917567921 | erot = 14.2584040043223 | epot = -76.815371192273 | etot = -50.5142754311586 +126000 ekin = 11.8823151169337 | erot = 14.1189492121683 | epot = -76.515539758965 | etot = -50.5142754298629 +127000 ekin = 11.5650853952491 | erot = 13.8539357927793 | epot = -75.9332966151679 | etot = -50.5142754271395 +128000 ekin = 11.1074426377048 | erot = 13.4869506143901 | epot = -75.1086686754654 | etot = -50.5142754233705 +129000 ekin = 10.5343384717472 | erot = 13.0494015453623 | epot = -74.0980154361035 | etot = -50.514275418994 +130000 ekin = 9.87690872398879 | erot = 12.576259576003 | epot = -72.9674437144207 | etot = -50.514275414429 +131000 ekin = 9.17004712474199 | erot = 12.1021279223485 | epot = -71.786450457109 | etot = -50.5142754100185 +132000 ekin = 8.45013853634169 | erot = 11.6581576779292 | epot = -70.6225716202876 | etot = -50.5142754060167 +133000 ekin = 7.75306702335596 | erot = 11.2700074959997 | epot = -69.5373499219504 | etot = -50.5142754025948 +134000 ekin = 7.11230829826017 | erot = 10.9564870021547 | epot = -68.5830707008175 | etot = -50.5142754004026 +135000 ekin = 6.55612439193967 | erot = 10.7277682649122 | epot = -67.7981680553166 | etot = -50.5142753984647 +136000 ekin = 6.10819187150001 | erot = 10.5892176988517 | epot = -67.2116849676778 | etot = -50.5142753973261 +137000 ekin = 5.78608197421734 | erot = 10.540520502847 | epot = -66.8408778740815 | etot = -50.5142753970172 +138000 ekin = 5.60007006615131 | erot = 10.5757913350062 | epot = -66.6901367986762 | etot = -50.5142753975188 +139000 ekin = 5.55268795111527 | erot = 10.6843332994592 | epot = -66.7512966493219 | etot = -50.5142753987475 +140000 ekin = 5.63899580381771 | erot = 10.8516980543445 | epot = -67.0049692587037 | etot = -50.5142754005415 +141000 ekin = 5.84764919447451 | erot = 11.0611136462019 | epot = -67.4230382433434 | etot = -50.514275402667 +142000 ekin = 6.16264005598639 | erot = 11.2952393652934 | epot = -67.972154826137 | etot = -50.5142754048573 +143000 ekin = 6.5653968006486 | erot = 11.5380449116321 | epot = -68.617717119148 | etot = -50.5142754068674 +144000 ekin = 7.03681705533494 | erot = 11.7764583665014 | epot = -69.3275508303656 | etot = -50.5142754085292 +145000 ekin = 7.55883117515757 | erot = 12.0018872087109 | epot = -70.0749937935651 | etot = -50.5142754096967 +146000 ekin = 8.11525467293274 | erot = 12.2097777634812 | epot = -70.8393078470392 | etot = -50.5142754106253 +147000 ekin = 8.69187535303672 | erot = 12.39798317829 | epot = -71.60413394269 | etot = -50.5142754113633 +148000 ekin = 9.27596343937889 | erot = 12.5659623821103 | epot = -72.3562012335808 | etot = -50.5142754120916 +149000 ekin = 9.85549786713737 | erot = 12.7129927814354 | epot = -73.0827660615428 | etot = -50.51427541297 +150000 ekin = 10.4183967686482 | erot = 12.836669784577 | epot = -73.7693419673228 | etot = -50.5142754140976 +151000 ekin = 10.9519669544066 | erot = 12.9320291475734 | epot = -74.3982715174713 | etot = -50.5142754154914 +152000 ekin = 11.442682517049 | erot = 12.9914579844176 | epot = -74.9484159185612 | etot = -50.5142754170946 +153000 ekin = 11.876317648688 | erot = 13.0054164817462 | epot = -75.3960095492277 | etot = -50.5142754187935 +154000 ekin = 12.2384007603464 | erot = 12.9636415213689 | epot = -75.7163177021566 | etot = -50.5142754204413 +155000 ekin = 12.5149348410738 | erot = 12.8565997645015 | epot = -75.8858100274538 | etot = -50.5142754218785 +156000 ekin = 12.6933342582489 | erot = 12.6769330808822 | epot = -75.884542762078 | etot = -50.5142754229468 +157000 ekin = 12.7635394773931 | erot = 12.420726561961 | epot = -75.6985414628473 | etot = -50.5142754234931 +158000 ekin = 12.7192609300237 | erot = 12.0885427176422 | epot = -75.3220790710396 | etot = -50.5142754233736 +159000 ekin = 12.5592455089106 | erot = 11.6862409532775 | epot = -74.7597618846574 | etot = -50.5142754224692 +160000 ekin = 12.2883544579957 | erot = 11.2255943810308 | epot = -74.0282242597327 | etot = -50.5142754207062 +161000 ekin = 11.918138868909 | erot = 10.724624857561 | epot = -73.1570391445678 | etot = -50.5142754180978 +162000 ekin = 11.4665846354855 | erot = 10.2074983581299 | epot = -72.1883584083807 | etot = -50.5142754147653 +163000 ekin = 10.9568419276705 | erot = 9.70380592719131 | epot = -71.174923265813 | etot = -50.5142754109511 +164000 ekin = 10.4150382817266 | erot = 9.24702033764171 | epot = -70.1763340263567 | etot = -50.5142754069884 +165000 ekin = 9.86757905055595 | erot = 8.87218491764885 | epot = -69.2540393714494 | etot = -50.5142754032446 +166000 ekin = 9.33851143761076 | erot = 8.61303477785208 | epot = -68.4658216155234 | etot = -50.5142754000605 +167000 ekin = 8.84748730504149 | erot = 8.49893907243685 | epot = -67.860701775172 | etot = -50.5142753976936 +168000 ekin = 8.40864571542297 | erot = 8.55215074312129 | epot = -67.4750718548273 | etot = -50.514275396283 +169000 ekin = 8.03045700864833 | erot = 8.78581375895565 | epot = -67.3305461634521 | etot = -50.5142753958481 +170000 ekin = 7.71636101684879 | erot = 9.20299038162967 | epot = -67.4336267947965 | etot = -50.514275396318 +171000 ekin = 7.46715080109661 | erot = 9.79683187833261 | epot = -67.7782580760367 | etot = -50.5142753966075 +172000 ekin = 7.28585658179809 | erot = 10.55063278227 | epot = -68.3507647629919 | etot = -50.5142753989238 +173000 ekin = 7.16416011926193 | erot = 11.4382460333909 | epot = -69.1166815542996 | etot = -50.5142754016467 +174000 ekin = 7.09132968419341 | erot = 12.4279054681617 | epot = -70.0335105569871 | etot = -50.514275404632 +175000 ekin = 7.05634491974643 | erot = 13.4842000875635 | epot = -71.0548204150769 | etot = -50.514275407767 +176000 ekin = 7.0481562278597 | erot = 14.5697180479998 | epot = -72.1321496868112 | etot = -50.5142754109517 +177000 ekin = 7.05589089928317 | erot = 15.6465151520291 | epot = -73.2166814653897 | etot = -50.5142754140774 +178000 ekin = 7.06870996384056 | erot = 16.6778391096173 | epot = -74.2608244904867 | etot = -50.5142754170288 +179000 ekin = 7.07565875636382 | erot = 17.6303035880058 | epot = -75.2202377640007 | etot = -50.5142754196311 +180000 ekin = 7.0664071847183 | erot = 18.4755802360983 | epot = -76.0562628425558 | etot = -50.5142754217392 +181000 ekin = 7.03211004009772 | erot = 19.1916515774742 | epot = -76.7380370407757 | etot = -50.5142754232038 +182000 ekin = 6.96555336525017 | erot = 19.7646727182893 | epot = -77.244501509119 | etot = -50.5142754255795 +183000 ekin = 6.86135102663297 | erot = 20.1806311279203 | epot = -77.5562575806605 | etot = -50.5142754261072 +184000 ekin = 6.71513119692767 | erot = 20.4321176363582 | epot = -77.6615242591401 | etot = -50.5142754258542 +185000 ekin = 6.52573507255851 | erot = 20.5251927864042 | epot = -77.5652032838349 | etot = -50.5142754248723 +186000 ekin = 6.29640349453673 | erot = 20.4725850987712 | epot = -77.2832640165617 | etot = -50.5142754232538 +187000 ekin = 6.03524835634356 | erot = 20.2918463237092 | epot = -76.8413701011661 | etot = -50.5142754211133 +188000 ekin = 5.75534624813166 | erot = 20.003513474993 | epot = -76.2731351417078 | etot = -50.5142754185832 +189000 ekin = 5.47428677235272 | erot = 19.6288299760678 | epot = -75.6173921644527 | etot = -50.5142754160321 +190000 ekin = 5.21304528645313 | erot = 19.1884702895166 | epot = -74.9157909892296 | etot = -50.5142754132598 +191000 ekin = 4.99413978963151 | erot = 18.702982729212 | epot = -74.2113979294843 | etot = -50.5142754106408 +192000 ekin = 4.83931815322758 | erot = 18.1912747809759 | epot = -73.5448683425759 | etot = -50.5142754083724 +193000 ekin = 4.76714699157891 | erot = 17.6700691054191 | epot = -72.9514915036064 | etot = -50.5142754066084 +194000 ekin = 4.79094358958821 | erot = 17.1536396953286 | epot = -72.458858690352 | etot = -50.5142754054352 +195000 ekin = 4.91743571189862 | erot = 16.6538363084265 | epot = -72.0855474251817 | etot = -50.5142754048565 +196000 ekin = 5.14635650996878 | erot = 16.1803427452313 | epot = -71.8409746600075 | etot = -50.5142754048074 +197000 ekin = 5.47095769373928 | erot = 15.7410432599948 | epot = -71.7262763589174 | etot = -50.5142754051834 +198000 ekin = 5.87922858421923 | erot = 15.3423400565289 | epot = -71.7358440466121 | etot = -50.514275405864 +199000 ekin = 6.35549663143462 | erot = 14.9892917891109 | epot = -71.8590638272921 | etot = -50.5142754067466 +200000 ekin = 6.88207586328326 | erot = 14.6855189973288 | epot = -72.0818702683696 | etot = -50.5142754077575 +201000 ekin = 7.44070643689874 | erot = 14.4329169816363 | epot = -72.3878988273873 | etot = -50.5142754088523 +202000 ekin = 8.01364908712218 | erot = 14.2312922772059 | epot = -72.7592167743344 | etot = -50.5142754100063 +203000 ekin = 8.58441531263097 | erot = 14.0780678440262 | epot = -73.17675856786 | etot = -50.5142754112029 +204000 ekin = 9.13819316346958 | erot = 13.9681780326739 | epot = -73.6206466085646 | etot = -50.5142754124211 +205000 ekin = 9.66205791777009 | erot = 13.8942152360353 | epot = -74.0705485674259 | etot = -50.5142754136206 +206000 ekin = 10.1450467911539 | erot = 13.8468542669205 | epot = -74.5061764728695 | etot = -50.5142754147951 +207000 ekin = 10.578144322819 | erot = 13.8152589579907 | epot = -74.9076786967 | etot = -50.5142754158903 +208000 ekin = 10.9541942360309 | erot = 13.7878179109834 | epot = -75.2562875638894 | etot = -50.5142754168752 +209000 ekin = 11.267746303547 | erot = 13.7528525924427 | epot = -75.5348743137162 | etot = -50.5142754177265 +210000 ekin = 11.5148381182812 | erot = 13.6992490106689 | epot = -75.7283625473776 | etot = -50.5142754184275 +211000 ekin = 11.6927279463081 | erot = 13.6170543238074 | epot = -75.8240576890816 | etot = -50.514275418966 +212000 ekin = 11.7996107409516 | erot = 13.498093858938 | epot = -75.8119800191621 | etot = -50.5142754192725 +213000 ekin = 11.8343576841801 | erot = 13.3367031669193 | epot = -75.6853362705959 | etot = -50.5142754194966 +214000 ekin = 11.7963237462734 | erot = 13.1291697339434 | epot = -75.4397688997496 | etot = -50.5142754195328 +215000 ekin = 11.6852668694872 | erot = 12.8744302846878 | epot = -75.0739725735764 | etot = -50.5142754194014 +216000 ekin = 11.5014303659807 | erot = 12.5741401329479 | epot = -74.5898459180401 | etot = -50.5142754191115 +217000 ekin = 11.2458820823716 | erot = 12.2323072888257 | epot = -73.9924647898439 | etot = -50.5142754186465 +218000 ekin = 10.9212463786247 | erot = 11.8549524898053 | epot = -73.2904742863556 | etot = -50.5142754179256 +219000 ekin = 10.5329607071043 | erot = 11.4501226259863 | epot = -72.49735874987 | etot = -50.5142754167794 +220000 ekin = 10.0910611337993 | erot = 11.0285507859451 | epot = -71.6338873347152 | etot = -50.5142754149708 +221000 ekin = 9.61219796243707 | erot = 10.6049025440469 | epot = -70.7313759187676 | etot = -50.5142754122836 +222000 ekin = 9.12115937360899 | erot = 10.1989791085947 | epot = -69.8344138908813 | etot = -50.5142754086776 +223000 ekin = 8.65086680646765 | erot = 9.83578310548162 | epot = -69.0009253163756 | etot = -50.5142754044263 +224000 ekin = 8.23994052342008 | erot = 9.54342912562565 | epot = -68.2976450492017 | etot = -50.5142754001559 +225000 ekin = 7.92770828800231 | erot = 9.34870111081527 | epot = -67.790684795513 | etot = -50.5142753966955 +226000 ekin = 7.74769423456926 | erot = 9.27124602945026 | epot = -67.5332156588649 | etot = -50.5142753948454 +227000 ekin = 7.72151333456996 | erot = 9.31824720259745 | epot = -67.5540359321277 | etot = -50.5142753949603 +228000 ekin = 7.85509348312393 | erot = 9.48230636778553 | epot = -67.8516752474347 | etot = -50.5142753965252 +229000 ekin = 8.13704792668027 | erot = 9.74526659084784 | epot = -68.3965899178475 | etot = -50.5142754003194 +230000 ekin = 8.54211975827155 | erot = 10.0762112157464 | epot = -69.1326063789161 | etot = -50.5142754048981 +231000 ekin = 9.03730612207738 | erot = 10.4369573689889 | epot = -69.9885389005795 | etot = -50.5142754095132 +232000 ekin = 9.58655681927075 | erot = 10.7906593081316 | epot = -70.8914915409884 | etot = -50.514275413586 +233000 ekin = 10.1548693407441 | erot = 11.1065562702284 | epot = -71.7757010277629 | etot = -50.5142754167904 +234000 ekin = 10.7108776684931 | erot = 11.3626339427587 | epot = -72.5877870303017 | etot = -50.51427541905 +235000 ekin = 11.2279915296297 | erot = 11.5461467437169 | epot = -73.2884136938096 | etot = -50.514275420463 +236000 ekin = 11.6845296184674 | erot = 11.6525082369784 | epot = -73.8513132774554 | etot = -50.5142754220096 +237000 ekin = 12.0579257921081 | erot = 11.6840457725791 | epot = -74.2562469873985 | etot = -50.5142754227113 +238000 ekin = 12.3279512217302 | erot = 11.6453539329305 | epot = -74.4875805777159 | etot = -50.5142754230552 +239000 ekin = 12.4822356739968 | erot = 11.5417603171812 | epot = -74.5382714141961 | etot = -50.5142754230181 +240000 ekin = 12.5140319304711 | erot = 11.379840095166 | epot = -74.4081474481419 | etot = -50.5142754225049 +241000 ekin = 12.4234383523727 | erot = 11.1674085806407 | epot = -74.1051223544161 | etot = -50.5142754214027 +242000 ekin = 12.2186033883435 | erot = 10.9138071750489 | epot = -73.6466859829951 | etot = -50.5142754196027 +243000 ekin = 11.9165339535856 | erot = 10.6303079140426 | epot = -73.0611172847464 | etot = -50.5142754171182 +244000 ekin = 11.5429037221891 | erot = 10.3301144758701 | epot = -72.3872936120661 | etot = -50.5142754140069 +245000 ekin = 11.1308004491748 | erot = 10.0279651152891 | epot = -71.6730409749943 | etot = -50.5142754105304 +246000 ekin = 10.7178963481097 | erot = 9.73923384809242 | epot = -70.9714056032644 | etot = -50.5142754070622 +247000 ekin = 10.3421796192254 | erot = 9.47853790668963 | epot = -70.3349929299427 | etot = -50.5142754040277 +248000 ekin = 10.0370371760664 | erot = 9.25823648340019 | epot = -69.8095490613036 | etot = -50.5142754018371 +249000 ekin = 9.8280907904655 | erot = 9.08725211026133 | epot = -69.4296183010337 | etot = -50.5142754003068 +250000 ekin = 9.73018117904164 | erot = 8.96958696148835 | epot = -69.2140435411897 | etot = -50.5142754006597 +251000 ekin = 9.73984053867213 | erot = 8.90312708509179 | epot = -69.1572430257806 | etot = -50.5142754020167 +252000 ekin = 9.84186771029289 | erot = 8.88191102821452 | epot = -69.2380541425514 | etot = -50.514275404044 +253000 ekin = 10.0131035686005 | erot = 8.89763848171348 | epot = -69.4250174566707 | etot = -50.5142754063567 +254000 ekin = 10.2265753155491 | erot = 8.94123900968228 | epot = -69.6820897338549 | etot = -50.5142754086236 +255000 ekin = 10.45524859614 | erot = 9.00423312865248 | epot = -69.9737571353842 | etot = -50.5142754105918 +256000 ekin = 10.6747348456415 | erot = 9.07982990112818 | epot = -70.268840158984 | etot = -50.5142754122143 +257000 ekin = 10.8646942922457 | erot = 9.16274367319601 | epot = -70.541713378885 | etot = -50.5142754134433 +258000 ekin = 11.0093996909144 | erot = 9.24945580314721 | epot = -70.7731309083517 | etot = -50.51427541429 +259000 ekin = 11.0977947702397 | erot = 9.33830301516964 | epot = -70.9503732001625 | etot = -50.5142754147531 +260000 ekin = 11.1234502408058 | erot = 9.42959720861292 | epot = -71.0673228642374 | etot = -50.5142754148187 +261000 ekin = 11.084655311668 | erot = 9.52592259400693 | epot = -71.124853320123 | etot = -50.5142754144481 +262000 ekin = 10.9846383161362 | erot = 9.63253179681783 | epot = -71.1314455270271 | etot = -50.5142754140731 +263000 ekin = 10.8299323585372 | erot = 9.7533788602196 | epot = -71.0975866314648 | etot = -50.5142754127079 +264000 ekin = 10.6322589075993 | erot = 9.8966156177294 | epot = -71.0431499363677 | etot = -50.514275411039 +265000 ekin = 10.4088137866296 | erot = 10.0729935919374 | epot = -70.9960827876166 | etot = -50.5142754090497 +266000 ekin = 10.1805628465598 | erot = 10.2939584250803 | epot = -70.9887966787016 | etot = -50.5142754070615 +267000 ekin = 9.96994974150426 | erot = 10.568881698132 | epot = -71.0531068450869 | etot = -50.5142754054507 +268000 ekin = 9.79794557249715 | erot = 10.9022495131646 | epot = -71.2144704902422 | etot = -50.5142754045805 +269000 ekin = 9.68133719081143 | erot = 11.2909602515369 | epot = -71.4865728471577 | etot = -50.5142754048094 +270000 ekin = 9.62864440995344 | erot = 11.7231927403038 | epot = -71.866112556462 | etot = -50.5142754062048 +271000 ekin = 9.63922421060092 | erot = 12.1783004915324 | epot = -72.3318001107773 | etot = -50.5142754086439 +272000 ekin = 9.70377142417774 | erot = 12.6284925682459 | epot = -72.8465394041826 | etot = -50.514275411759 +273000 ekin = 9.80635112697928 | erot = 13.042480366541 | epot = -73.3631069085454 | etot = -50.5142754150251 +274000 ekin = 9.92762957286286 | erot = 13.390209777472 | epot = -73.8321147682227 | etot = -50.5142754178878 +275000 ekin = 10.0484619807291 | erot = 13.6476466829871 | epot = -74.2103840836088 | etot = -50.5142754198926 +276000 ekin = 10.1529836986356 | erot = 13.8005799704974 | epot = -74.4678390899037 | etot = -50.5142754207707 +277000 ekin = 10.2306208739496 | erot = 13.8468297581948 | epot = -74.5917260525737 | etot = -50.5142754204294 +278000 ekin = 10.2768285154718 | erot = 13.7964170571848 | epot = -74.5875209917331 | etot = -50.5142754190766 +279000 ekin = 10.292688733801 | erot = 13.6696245090782 | epot = -74.4765886598123 | etot = -50.5142754169331 +280000 ekin = 10.2837511614466 | erot = 13.4944463812719 | epot = -74.2924729570573 | etot = -50.5142754143388 +281000 ekin = 10.2584490696369 | erot = 13.3029884943441 | epot = -74.0757129756548 | etot = -50.5142754116738 +282000 ekin = 10.2256707145249 | erot = 13.1261764968031 | epot = -73.8661226217354 | etot = -50.5142754104074 +283000 ekin = 10.1905670824301 | erot = 12.9864505984506 | epot = -73.6912930902137 | etot = -50.5142754093331 +284000 ekin = 10.1551014927861 | erot = 12.8990344596004 | epot = -73.5684113617362 | etot = -50.5142754093497 +285000 ekin = 10.1166174221483 | erot = 12.8680165955304 | epot = -73.4989094281415 | etot = -50.5142754104629 +286000 ekin = 10.0677495873413 | erot = 12.8863469806728 | epot = -73.4683719803678 | etot = -50.5142754123536 +287000 ekin = 9.99824250893388 | erot = 12.9388664872157 | epot = -73.4513844104809 | etot = -50.5142754143313 +288000 ekin = 9.89878072361537 | erot = 13.0083713387393 | epot = -73.4214274778763 | etot = -50.5142754155217 +289000 ekin = 9.76588531823529 | erot = 13.0828123958633 | epot = -73.3629731293734 | etot = -50.5142754152748 +290000 ekin = 9.60570842713735 | erot = 13.1602378251772 | epot = -73.2802216658703 | etot = -50.5142754135558 +291000 ekin = 9.43434667886824 | erot = 13.2486965863646 | epot = -73.1973186762419 | etot = -50.5142754110091 +292000 ekin = 9.27394835180399 | erot = 13.3611401460295 | epot = -73.149363906408 | etot = -50.5142754085745 +293000 ekin = 9.14636730713574 | erot = 13.5082961118596 | epot = -73.1689388261818 | etot = -50.5142754071864 +294000 ekin = 9.06768252918411 | erot = 13.6923254511146 | epot = -73.2742833874151 | etot = -50.5142754071164 +295000 ekin = 9.04532028964211 | erot = 13.9047980939001 | epot = -73.4643937919225 | etot = -50.5142754083803 +296000 ekin = 9.0768551421693 | erot = 14.1273095688262 | epot = -73.7184401215824 | etot = -50.5142754105869 +297000 ekin = 9.15243484563929 | erot = 14.3349675764939 | epot = -74.0016778353864 | etot = -50.5142754132531 +298000 ekin = 9.25735642260995 | erot = 14.500914426713 | epot = -74.2725462652362 | etot = -50.5142754159133 +299000 ekin = 9.37408501219885 | erot = 14.6008610261537 | epot = -74.489221456686 | etot = -50.5142754183334 +300000 ekin = 9.48403035595343 | erot = 14.6171008231079 | epot = -74.615406599053 | etot = -50.5142754199917 +301000 ekin = 9.56941047832991 | erot = 14.5422411099636 | epot = -74.6259270092322 | etot = -50.5142754209387 +302000 ekin = 9.61327914963389 | erot = 14.3787237130325 | epot = -74.5062782840224 | etot = -50.5142754213561 +303000 ekin = 9.60019007969739 | erot = 14.1333232517923 | epot = -74.2477887542843 | etot = -50.5142754227947 +304000 ekin = 9.51663443757167 | erot = 13.8077649609075 | epot = -73.838674821887 | etot = -50.5142754234078 +305000 ekin = 9.35052324456253 | erot = 13.4126572581698 | epot = -73.2774559258063 | etot = -50.5142754230739 +306000 ekin = 9.09238614806705 | erot = 12.9580617085539 | epot = -72.5647232811224 | etot = -50.5142754245015 +307000 ekin = 8.73005981827426 | erot = 12.4440345689956 | epot = -71.6883698129583 | etot = -50.5142754256884 +308000 ekin = 8.2566413338506 | erot = 11.8703174730668 | epot = -70.6412342327939 | etot = -50.5142754258766 +309000 ekin = 7.68019887869211 | erot = 11.2440321634468 | epot = -69.4385064478104 | etot = -50.5142754056715 +310000 ekin = 6.10737245369119 | erot = 10.0022284148685 | epot = -66.623875833735 | etot = -50.5142749651753 +311000 ekin = 6.5051663128486 | erot = 8.43886202714501 | epot = -65.4583031837961 | etot = -50.5142748438025 +312000 ekin = 8.70116484242897 | erot = 7.89328716556537 | epot = -67.1087266850311 | etot = -50.5142746770368 +313000 ekin = 8.86124124005507 | erot = 7.60650277386477 | epot = -66.9820187090015 | etot = -50.5142746950817 +314000 ekin = 8.9837585532943 | erot = 7.42590866136506 | epot = -66.9239419073517 | etot = -50.5142746926924 +315000 ekin = 9.08224545795615 | erot = 7.35030056649057 | epot = -66.9468207149345 | etot = -50.5142746904878 +316000 ekin = 9.18875804711078 | erot = 7.37458538818198 | epot = -67.0776181243832 | etot = -50.5142746890904 +317000 ekin = 9.33052371805415 | erot = 7.48774538837777 | epot = -67.3325437958112 | etot = -50.5142746893793 +318000 ekin = 9.51917570867462 | erot = 7.66478668187673 | epot = -67.6982370815964 | etot = -50.514274691045 +319000 ekin = 9.75242332649075 | erot = 7.87397921140501 | epot = -68.1406772315358 | etot = -50.51427469364 +320000 ekin = 10.0191832997552 | erot = 8.08576089652675 | epot = -68.6192188931126 | etot = -50.5142746968307 +321000 ekin = 10.2991596304388 | erot = 8.27181002887634 | epot = -69.0852443594277 | etot = -50.5142747001126 +322000 ekin = 10.5668594668861 | erot = 8.408368577092 | epot = -69.489502746865 | etot = -50.5142747028869 +323000 ekin = 10.796786721459 | erot = 8.47975301095049 | epot = -69.7908144356649 | etot = -50.5142747032554 +324000 ekin = 10.9735635054971 | erot = 8.48122286685502 | epot = -69.9690610761869 | etot = -50.5142747038348 +325000 ekin = 11.0878819432255 | erot = 8.419517756764 | epot = -70.0216744028044 | etot = -50.5142747028149 +326000 ekin = 11.1347107227786 | erot = 8.31335610181585 | epot = -69.9623415249752 | etot = -50.5142747003808 +327000 ekin = 11.1183799650528 | erot = 8.19353318203581 | epot = -69.826187844116 | etot = -50.5142746970274 +328000 ekin = 11.0497327326459 | erot = 8.09852253417839 | epot = -69.6625299601774 | etot = -50.5142746933531 +329000 ekin = 10.9426003402474 | erot = 8.06872590414686 | epot = -69.5256009343292 | etot = -50.5142746899349 +330000 ekin = 10.810605763641 | erot = 8.14099901902899 | epot = -69.4658794698995 | etot = -50.5142746872296 +331000 ekin = 10.6649041616609 | erot = 8.34394296354449 | epot = -69.5231218107328 | etot = -50.5142746855274 +332000 ekin = 10.5130013374362 | erot = 8.69446319291525 | epot = -69.7217392153205 | etot = -50.514274684969 +333000 ekin = 10.3584993437548 | erot = 9.19578452270849 | epot = -70.0685585520209 | etot = -50.5142746855576 +334000 ekin = 10.2015206738985 | erot = 9.83691053813426 | epot = -70.5527058992161 | etot = -50.5142746871833 +335000 ekin = 10.0395335916263 | erot = 10.5934602800294 | epot = -71.147268561303 | etot = -50.5142746896473 +336000 ekin = 9.86837013788818 | erot = 11.4297871185481 | epot = -71.8124319491111 | etot = -50.5142746926749 +337000 ekin = 9.68329052893795 | erot = 12.3021498009575 | epot = -72.4997150262758 | etot = -50.5142746963803 +338000 ekin = 9.47975699830538 | erot = 13.1586156684124 | epot = -73.1526473662277 | etot = -50.51427469951 +339000 ekin = 9.25386163519372 | erot = 13.9501138811508 | epot = -73.7182502184446 | etot = -50.5142747021 +340000 ekin = 9.00411247048268 | erot = 14.6361003739348 | epot = -74.1544875483472 | etot = -50.5142747039298 +341000 ekin = 8.73210815870434 | erot = 15.1850150670287 | epot = -74.4313979306224 | etot = -50.5142747048893 +342000 ekin = 8.44257602319506 | erot = 15.5760933936523 | epot = -74.5329441218175 | etot = -50.5142747049702 +343000 ekin = 8.14306068342756 | erot = 15.7999489751153 | epot = -74.4572843627835 | etot = -50.5142747042406 +344000 ekin = 7.84335230650732 | erot = 15.8582017889364 | epot = -74.2158287982538 | etot = -50.5142747028101 +345000 ekin = 7.5547615812519 | erot = 15.7625218310119 | epot = -73.8315581130675 | etot = -50.5142747008037 +346000 ekin = 7.28933152868289 | erot = 15.533392267927 | epot = -73.3369984949627 | etot = -50.5142746983528 +347000 ekin = 7.05903031454608 | erot = 15.1987186623156 | epot = -72.7720236724633 | etot = -50.5142746956016 +348000 ekin = 6.87492348116728 | erot = 14.7922321909677 | epot = -72.1814303648504 | etot = -50.5142746927155 +349000 ekin = 6.74631360359056 | erot = 14.3515585684899 | epot = -71.6121468619725 | etot = -50.514274689892 +350000 ekin = 6.67986669458013 | erot = 13.915872783233 | epot = -71.1100141651616 | etot = -50.5142746873485 +351000 ekin = 6.67881215223173 | erot = 13.5231979607082 | epot = -70.716284798246 | etot = -50.514274685306 +352000 ekin = 6.7423300232361 | erot = 13.2075061614837 | epot = -70.4641108686885 | etot = -50.5142746839688 +353000 ekin = 6.86523168134182 | erot = 12.9958314200866 | epot = -70.3753377849371 | etot = -50.5142746835087 +354000 ekin = 7.03799439993387 | erot = 12.9056193290539 | epot = -70.4578884130311 | etot = -50.5142746840433 +355000 ekin = 7.24717151817794 | erot = 12.9425723794776 | epot = -70.7040185832753 | etot = -50.5142746856198 +356000 ekin = 7.47618779746083 | erot = 13.0993511153042 | epot = -71.0898136009401 | etot = -50.514274688175 +357000 ekin = 7.70655379467168 | erot = 13.3555627807384 | epot = -71.57639126692 | etot = -50.5142746915099 +358000 ekin = 7.91949851740391 | erot = 13.6794128875227 | epot = -72.1131861002092 | etot = -50.5142746952826 +359000 ekin = 8.09792001679416 | erot = 14.031112267177 | epot = -72.6433069830211 | etot = -50.51427469905 +360000 ekin = 8.22841418972718 | erot = 14.3676693799643 | epot = -73.1103582720313 | etot = -50.5142747023399 +361000 ekin = 8.30307067049243 | erot = 14.6487380645349 | epot = -73.466083439054 | etot = -50.5142747040266 +362000 ekin = 8.32057496602366 | erot = 14.8452541250526 | epot = -73.6801037963561 | etot = -50.5142747052799 +363000 ekin = 8.2859663742638 | erot = 14.9355049198 | epot = -73.7357459994538 | etot = -50.5142747053901 +364000 ekin = 8.21051030664383 | erot = 14.9080133757005 | epot = -73.6327983867829 | etot = -50.5142747044385 +365000 ekin = 8.11062074728132 | erot = 14.762328602042 | epot = -73.3872240519731 | etot = -50.5142747026498 +366000 ekin = 8.00603056267545 | erot = 14.5073568469437 | epot = -73.0276621099691 | etot = -50.5142747003499 +367000 ekin = 7.91744023303304 | erot = 14.1587217212047 | epot = -72.5904366521402 | etot = -50.5142746979025 +368000 ekin = 7.86392049103739 | erot = 13.7358279103936 | epot = -72.1140230970701 | etot = -50.5142746956391 +369000 ekin = 7.86042077698536 | erot = 13.2593035824046 | epot = -71.6339990531952 | etot = -50.5142746938053 +370000 ekin = 7.91575681907929 | erot = 12.7493098978033 | epot = -71.1793414094053 | etot = -50.5142746925228 +371000 ekin = 8.03141765157836 | erot = 12.2248825990312 | epot = -70.7705749423984 | etot = -50.5142746917889 +372000 ekin = 8.20143448680258 | erot = 11.7041154007118 | epot = -70.4198245790145 | etot = -50.5142746915002 +373000 ekin = 8.41338088913735 | erot = 11.2047322599996 | epot = -70.1323878406344 | etot = -50.5142746914974 +374000 ekin = 8.65035651213676 | erot = 10.7445296546632 | epot = -69.9091608584076 | etot = -50.5142746916076 +375000 ekin = 8.89361463866963 | erot = 10.3413213234497 | epot = -69.7492106538015 | etot = -50.5142746916822 +376000 ekin = 9.12537144360732 | erot = 10.0122766242425 | epot = -69.6519227594738 | etot = -50.5142746916241 +377000 ekin = 9.33127044536848 | erot = 9.77273697836932 | epot = -69.6182821151585 | etot = -50.5142746914207 +378000 ekin = 9.50196666765835 | erot = 9.6346566547718 | epot = -69.6508980135944 | etot = -50.5142746911643 +379000 ekin = 9.6334164787518 | erot = 9.60484799639418 | epot = -69.7525391669912 | etot = -50.5142746918452 +380000 ekin = 9.72259425988569 | erot = 9.68264926837071 | epot = -69.9195182203355 | etot = -50.5142746920791 +381000 ekin = 9.76882857108948 | erot = 9.85976932386059 | epot = -70.1428725876802 | etot = -50.5142746927302 +382000 ekin = 9.77534265379327 | erot = 10.121676495812 | epot = -70.4112938433523 | etot = -50.514274693747 +383000 ekin = 9.7455308288081 | erot = 10.4488490599567 | epot = -70.7086545836583 | etot = -50.5142746948936 +384000 ekin = 9.68350130857021 | erot = 10.8197410298628 | epot = -71.0175170342861 | etot = -50.5142746958531 +385000 ekin = 9.59541111931104 | erot = 11.2139279084523 | epot = -71.3236137241633 | etot = -50.5142746963999 +386000 ekin = 9.4905123889625 | erot = 11.6142495069926 | epot = -71.6190365924758 | etot = -50.5142746965207 +387000 ekin = 9.38093820530937 | erot = 12.0071365317809 | epot = -71.9023494335283 | etot = -50.5142746964381 +388000 ekin = 9.27994371661227 | erot = 12.3811396839216 | epot = -72.1753580970413 | etot = -50.5142746965074 +389000 ekin = 9.19914674277392 | erot = 12.7246960950178 | epot = -72.4381175345578 | etot = -50.5142746967661 +390000 ekin = 9.14582012535946 | erot = 13.0260688102897 | epot = -72.6861636335684 | etot = -50.5142746979193 +391000 ekin = 9.12133255591663 | erot = 13.2696465843357 | epot = -72.905253839726 | etot = -50.5142746994737 +392000 ekin = 9.12142280937007 | erot = 13.4389248950419 | epot = -73.0746224054154 | etot = -50.5142747010035 +393000 ekin = 9.13817196413012 | erot = 13.521222955008 | epot = -73.1736696211413 | etot = -50.5142747020031 +394000 ekin = 9.16298117432702 | erot = 13.5118244942667 | epot = -73.1890803706433 | etot = -50.5142747020496 +395000 ekin = 9.18964919962726 | erot = 13.4168358877511 | epot = -73.1207597883378 | etot = -50.5142747009594 +396000 ekin = 9.21646132594054 | erot = 13.2536172301688 | epot = -72.9843532549716 | etot = -50.5142746988622 +397000 ekin = 9.24655582003266 | erot = 13.048360781694 | epot = -72.809191297931 | etot = -50.5142746962043 +398000 ekin = 9.28632448603043 | erot = 12.8312285607695 | epot = -72.6318277404429 | etot = -50.514274693643 +399000 ekin = 9.34221312079044 | erot = 12.6300924932621 | epot = -72.4865803059366 | etot = -50.514274691884 +400000 ekin = 9.41686913721225 | erot = 12.4642777025557 | epot = -72.3954215312665 | etot = -50.5142746914986 +401000 ekin = 9.50589901456697 | erot = 12.339766793681 | epot = -72.359940500998 | etot = -50.51427469275 +402000 ekin = 9.59639944966704 | erot = 12.2470917660162 | epot = -72.3577659111742 | etot = -50.514274695491 +403000 ekin = 9.6679598339413 | erot = 12.1626989619724 | epot = -72.3449334950612 | etot = -50.5142746991475 +404000 ekin = 9.6960891301624 | erot = 12.0539804141974 | epot = -72.2643442471814 | etot = -50.5142747028216 +405000 ekin = 9.65743908961946 | erot = 11.8874299823523 | epot = -72.0591437774177 | etot = -50.5142747054459 +406000 ekin = 9.53561319895846 | erot = 11.6383102531971 | epot = -71.6881981582777 | etot = -50.5142747061221 +407000 ekin = 9.32577307304513 | erot = 11.299022005819 | epot = -71.1390697833186 | etot = -50.5142747044545 +408000 ekin = 9.03640922279408 | erot = 10.8830678024713 | epot = -70.4337517259893 | etot = -50.5142747007238 +409000 ekin = 8.68979508354392 | erot = 10.4228266788975 | epot = -69.6268964554528 | etot = -50.5142746930114 +410000 ekin = 7.95602703558056 | erot = 9.99427140585679 | epot = -68.4645730785575 | etot = -50.5142746371202 +411000 ekin = 6.74655524926026 | erot = 10.0270618219302 | epot = -67.2878915398223 | etot = -50.5142744686318 +412000 ekin = 6.77788460766266 | erot = 10.2313763539033 | epot = -67.5235357279859 | etot = -50.51427476642 +413000 ekin = 6.61781746175654 | erot = 9.98416802498682 | epot = -67.1162600910535 | etot = -50.5142746043101 +414000 ekin = 6.49546599326267 | erot = 9.85785035086806 | epot = -66.8675909468791 | etot = -50.5142746027483 +415000 ekin = 6.41727287248189 | erot = 9.86294960525599 | epot = -66.7944970800185 | etot = -50.5142746022807 +416000 ekin = 6.38652270867731 | erot = 10.0017061049828 | epot = -66.9025034163748 | etot = -50.5142746027147 +417000 ekin = 6.40203155332194 | erot = 10.2671783491659 | epot = -67.1834845063777 | etot = -50.5142746038899 +418000 ekin = 6.45904359291291 | erot = 10.6446827914134 | epot = -67.6180009900212 | etot = -50.5142746056949 +419000 ekin = 6.54999227103668 | erot = 11.1128009050092 | epot = -68.177067784059 | etot = -50.5142746080131 +420000 ekin = 6.66500093977822 | erot = 11.6444776666505 | epot = -68.8237532173566 | etot = -50.5142746109279 +421000 ekin = 6.79216043872236 | erot = 12.2064235895613 | epot = -69.5128586425699 | etot = -50.5142746142862 +422000 ekin = 6.91773851390791 | erot = 12.7612933296126 | epot = -70.1933064611733 | etot = -50.5142746176528 +423000 ekin = 7.02685612353035 | erot = 13.2705085058884 | epot = -70.811639250539 | etot = -50.5142746211202 +424000 ekin = 7.10547271092031 | erot = 13.6958822981223 | epot = -71.3156296329499 | etot = -50.5142746239073 +425000 ekin = 7.14257278346378 | erot = 14.00632169569 | epot = -71.6631691046639 | etot = -50.5142746255101 +426000 ekin = 7.13247824794695 | erot = 14.182567951423 | epot = -71.8293208250291 | etot = -50.5142746256592 +427000 ekin = 7.07609741319096 | erot = 14.2196705903081 | epot = -71.8100426279414 | etot = -50.5142746244424 +428000 ekin = 6.98044576832851 | erot = 14.1262798064217 | epot = -71.6210001969978 | etot = -50.5142746222476 +429000 ekin = 6.85670921306898 | erot = 13.9212692789198 | epot = -71.2922531115578 | etot = -50.514274619569 +430000 ekin = 6.7178161305865 | erot = 13.6292889155649 | epot = -70.8613796631804 | etot = -50.5142746170289 +431000 ekin = 6.58365833328562 | erot = 13.2819652495106 | epot = -70.3798981921713 | etot = -50.5142746093751 +432000 ekin = 6.48411075968897 | erot = 12.9190083014608 | epot = -69.9173936698687 | etot = -50.5142746087189 +433000 ekin = 6.41960617893399 | erot = 12.5531167173917 | epot = -69.4869975047748 | etot = -50.5142746084491 +434000 ekin = 6.38738760765608 | erot = 12.1915446818583 | epot = -69.0932068978254 | etot = -50.514274608311 +435000 ekin = 6.38446518067517 | erot = 11.8388548771081 | epot = -68.737594666638 | etot = -50.5142746088547 +436000 ekin = 6.40158771780273 | erot = 11.4934615671543 | epot = -68.4093238934739 | etot = -50.5142746085169 +437000 ekin = 6.43433296981838 | erot = 11.1572008355194 | epot = -68.105808413647 | etot = -50.5142746083092 +438000 ekin = 6.4825204181187 | erot = 10.8339757935709 | epot = -67.830770819852 | etot = -50.5142746081624 +439000 ekin = 6.545777051164 | erot = 10.5262474658465 | epot = -67.586299125274 | etot = -50.5142746082635 +440000 ekin = 6.62343968576481 | erot = 10.2344360683719 | epot = -67.372150362599 | etot = -50.5142746084622 +441000 ekin = 6.71455901736392 | erot = 9.95770655654166 | epot = -67.186540182668 | etot = -50.5142746087624 +442000 ekin = 6.81814800219619 | erot = 9.69459000556991 | epot = -67.0270126167191 | etot = -50.514274608953 +443000 ekin = 6.93320757980693 | erot = 9.44436660476046 | epot = -66.8918487936045 | etot = -50.5142746090371 +444000 ekin = 7.05887283238864 | erot = 9.20812456867572 | epot = -66.7812720099858 | etot = -50.5142746089214 +445000 ekin = 7.19471792125923 | erot = 8.98907069040902 | epot = -66.6980632207423 | etot = -50.514274609074 +446000 ekin = 7.33895516700839 | erot = 8.79147036186794 | epot = -66.6447001377069 | etot = -50.5142746088306 +447000 ekin = 7.49037827520819 | erot = 8.62086071349769 | epot = -66.6255135972071 | etot = -50.5142746085012 +448000 ekin = 7.64865155422971 | erot = 8.48362573467408 | epot = -66.6465518970615 | etot = -50.5142746081577 +449000 ekin = 7.81370578733081 | erot = 8.38592298858039 | epot = -66.7139033838013 | etot = -50.5142746078901 +450000 ekin = 7.98535597597777 | erot = 8.33253518713107 | epot = -66.8321657709217 | etot = -50.5142746078128 +451000 ekin = 8.16298003842074 | erot = 8.32609814440779 | epot = -67.0033527906226 | etot = -50.514274607794 +452000 ekin = 8.3466507570952 | erot = 8.36815837884311 | epot = -67.2290837442261 | etot = -50.5142746082878 +453000 ekin = 8.53368486477846 | erot = 8.45559889748828 | epot = -67.5035583714211 | etot = -50.5142746091544 +454000 ekin = 8.71876659841696 | erot = 8.58149267466793 | epot = -67.8145338834317 | etot = -50.5142746103468 +455000 ekin = 8.8945819788911 | erot = 8.73616891420663 | epot = -68.1450255048469 | etot = -50.5142746117492 +456000 ekin = 9.05263676519526 | erot = 8.9082562334363 | epot = -68.4751676118086 | etot = -50.514274613177 +457000 ekin = 9.1843646819714 | erot = 9.08589966847123 | epot = -68.7845389652288 | etot = -50.5142746147862 +458000 ekin = 9.27987084845008 | erot = 9.25693683995471 | epot = -69.0510823039163 | etot = -50.5142746155115 +459000 ekin = 9.33585675941296 | erot = 9.41397844083731 | epot = -69.2641098158777 | etot = -50.5142746156275 +460000 ekin = 9.35537570855532 | erot = 9.55424544255629 | epot = -69.4238957661776 | etot = -50.514274615066 +461000 ekin = 9.34708447365392 | erot = 9.67952250490561 | epot = -69.5408815924535 | etot = -50.5142746138939 +462000 ekin = 9.3243802842721 | erot = 9.79582203167512 | epot = -69.6344769282729 | etot = -50.5142746123257 +463000 ekin = 9.30338947377823 | erot = 9.91209761435392 | epot = -69.7297616988258 | etot = -50.5142746106937 +464000 ekin = 9.30012223231539 | erot = 10.0380089094863 | epot = -69.8524057511955 | etot = -50.5142746093938 +465000 ekin = 9.32729383498999 | erot = 10.1814090069829 | epot = -70.0229774507359 | etot = -50.514274608763 +466000 ekin = 9.39154918928888 | erot = 10.3458332464665 | epot = -70.2516570448612 | etot = -50.5142746091058 +467000 ekin = 9.49255088766474 | erot = 10.5268619331796 | epot = -70.533687431223 | etot = -50.5142746103787 +468000 ekin = 9.62305221134184 | erot = 10.7128982306239 | epot = -70.8502250543221 | etot = -50.5142746123563 +469000 ekin = 9.77069488361617 | erot = 10.8867837312521 | epot = -71.1717532295517 | etot = -50.5142746146834 +470000 ekin = 9.92089819251635 | erot = 11.0285784794466 | epot = -71.4637512887688 | etot = -50.5142746168058 +471000 ekin = 10.0595176397096 | erot = 11.1206306062868 | epot = -71.6944228643084 | etot = -50.514274618312 +472000 ekin = 10.1754768606445 | erot = 11.1514441165733 | epot = -71.8411955961169 | etot = -50.5142746188991 +473000 ekin = 10.2623030554399 | erot = 11.1187283838251 | epot = -71.8953060577099 | etot = -50.5142746184449 +474000 ekin = 10.3185312147407 | erot = 11.0305455880016 | epot = -71.863351419831 | etot = -50.5142746170887 +475000 ekin = 10.3471799199443 | erot = 10.9051616574109 | epot = -71.7666161922582 | etot = -50.514274614903 +476000 ekin = 10.3546402104888 | erot = 10.7694904205526 | epot = -71.6384052432813 | etot = -50.5142746122399 +477000 ekin = 10.3491629826105 | erot = 10.6559910559185 | epot = -71.5194286481725 | etot = -50.5142746096436 +478000 ekin = 10.337921781539 | erot = 10.5983211038012 | epot = -71.4505174924961 | etot = -50.5142746071558 +479000 ekin = 10.3280283747164 | erot = 10.627726215543 | epot = -71.4700291953174 | etot = -50.5142746050581 +480000 ekin = 10.3254996650161 | erot = 10.770220178018 | epot = -71.6099944467235 | etot = -50.5142746036895 +481000 ekin = 10.333689005961 | erot = 11.0433446243465 | epot = -71.8913082335923 | etot = -50.5142746032848 +482000 ekin = 10.3524366677706 | erot = 11.4540590314586 | epot = -72.3207703030936 | etot = -50.5142746038644 +483000 ekin = 10.3781084074551 | erot = 11.9979341330605 | epot = -72.8903171458628 | etot = -50.5142746053472 +484000 ekin = 10.4042611097702 | erot = 12.6596244417224 | epot = -73.5781601591086 | etot = -50.5142746076159 +485000 ekin = 10.422130263175 | erot = 13.4142029090766 | epot = -74.3506077826652 | etot = -50.5142746104136 +486000 ekin = 10.4218511022112 | erot = 14.2297763892117 | epot = -75.1659021048436 | etot = -50.5142746134207 +487000 ekin = 10.3939548024778 | erot = 15.0707615261254 | epot = -75.9789909449355 | etot = -50.5142746163324 +488000 ekin = 10.3307490466575 | erot = 15.9010699584849 | epot = -76.7460936240768 | etot = -50.5142746189344 +489000 ekin = 10.2272110328707 | erot = 16.6865229089778 | epot = -77.4280085629796 | etot = -50.5142746211311 +490000 ekin = 10.0812183872014 | erot = 17.3962474873302 | epot = -77.9917404974456 | etot = -50.514274622914 +491000 ekin = 9.89313188199908 | erot = 18.0033313049306 | epot = -78.4107378111931 | etot = -50.5142746242634 +492000 ekin = 9.6654854685475 | erot = 18.4853389017442 | epot = -78.6650989960942 | etot = -50.5142746258026 +493000 ekin = 9.40191070800085 | erot = 18.822957378625 | epot = -78.7391427127391 | etot = -50.5142746261132 +494000 ekin = 9.10904774190992 | erot = 19.0062114320334 | epot = -78.6295337996172 | etot = -50.5142746256739 +495000 ekin = 8.79635273331544 | erot = 19.0345219994561 | epot = -78.3451493571934 | etot = -50.5142746244219 +496000 ekin = 8.47610073021421 | erot = 18.916710534202 | epot = -77.9070858868466 | etot = -50.5142746224304 +497000 ekin = 8.16317181355253 | erot = 18.6700073960972 | epot = -77.3474538295807 | etot = -50.5142746199309 +498000 ekin = 7.87402966204092 | erot = 18.3175884261542 | epot = -76.7058927054729 | etot = -50.5142746172778 +499000 ekin = 7.62493759928334 | erot = 17.8851866271532 | epot = -76.0243988412929 | etot = -50.5142746148563 +500000 ekin = 7.42972946260284 | erot = 17.3977376248947 | epot = -75.3417417004674 | etot = -50.5142746129698 +501000 ekin = 7.29767286843092 | erot = 16.8770499285215 | epot = -74.6889974087191 | etot = -50.5142746117667 +502000 ekin = 7.23199528874835 | erot = 16.3411235838521 | epot = -74.0873934838041 | etot = -50.5142746112037 +503000 ekin = 7.2294568198931 | erot = 15.8051011256293 | epot = -73.5488325566161 | etot = -50.5142746110937 +504000 ekin = 7.28103351461533 | erot = 15.2831943565344 | epot = -73.0785024823396 | etot = -50.5142746111899 +505000 ekin = 7.3734766995099 | erot = 14.7905903684857 | epot = -72.6783416792747 | etot = -50.514274611279 +506000 ekin = 7.49135174829073 | erot = 14.3444485240747 | epot = -72.3500748836015 | etot = -50.514274611236 +507000 ekin = 7.61914293605917 | erot = 13.9635506159553 | epot = -72.0969681630553 | etot = -50.5142746110408 +508000 ekin = 7.74307878353069 | erot = 13.6666853268497 | epot = -71.9240387211432 | etot = -50.5142746107627 +509000 ekin = 7.85243073756074 | erot = 13.4701783615022 | epot = -71.8368837096031 | etot = -50.5142746105402 +510000 ekin = 7.94014182641364 | erot = 13.3851098946224 | epot = -71.8395263315817 | etot = -50.5142746105457 +511000 ekin = 8.00274035613055 | erot = 13.4146098330526 | epot = -71.9316248001711 | etot = -50.5142746109879 +512000 ekin = 8.0395947820545 | erot = 13.5514344935062 | epot = -72.1053038876341 | etot = -50.5142746120734 +513000 ekin = 8.05166756792368 | erot = 13.7761589059528 | epot = -72.3421010878503 | etot = -50.5142746139738 +514000 ekin = 8.04007438030379 | erot = 14.0563762260206 | epot = -72.6107252230582 | etot = -50.5142746167337 +515000 ekin = 8.00493220653697 | erot = 14.3476352397647 | epot = -72.866842066471 | etot = -50.5142746201693 +516000 ekin = 7.94508318888167 | erot = 14.5970448959229 | epot = -73.0564027085865 | etot = -50.5142746237819 +517000 ekin = 7.85912630284244 | erot = 14.7501438289481 | epot = -73.1235447585787 | etot = -50.5142746267882 +518000 ekin = 7.74765591027019 | erot = 14.7604748140602 | epot = -73.0224053526558 | etot = -50.5142746283254 +519000 ekin = 7.61585879290972 | erot = 14.5996265098557 | epot = -72.729759930547 | etot = -50.5142746277817 +520000 ekin = 7.47514959111049 | erot = 14.2643892942165 | epot = -72.2538135103992 | etot = -50.5142746250722 +521000 ekin = 7.3427858954286 | erot = 13.7782408541099 | epot = -71.6353013702292 | etot = -50.5142746206907 +522000 ekin = 7.23932626199338 | erot = 13.186596886737 | epot = -70.9401977642411 | etot = -50.5142746155107 +523000 ekin = 7.18476026651542 | erot = 12.5477212482269 | epot = -70.2467561252271 | etot = -50.5142746104847 +524000 ekin = 7.19456043548838 | erot = 11.9223659335438 | epot = -69.6312009754278 | etot = -50.5142746063956 +525000 ekin = 7.27670076772728 | erot = 11.364776816296 | epot = -69.1557521877544 | etot = -50.5142746037311 +526000 ekin = 7.43017656900148 | erot = 10.916445551457 | epot = -68.8608967231426 | etot = -50.5142746026841 +527000 ekin = 7.64507873199521 | erot = 10.6028306905323 | epot = -68.7621840257271 | etot = -50.5142746031996 +528000 ekin = 7.903968747246 | erot = 10.4326201984723 | epot = -68.8508635507675 | etot = -50.5142746050492 +529000 ekin = 8.18416633903625 | erot = 10.3989120257774 | epot = -69.0973529727054 | etot = -50.5142746078918 +530000 ekin = 8.46054142245487 | erot = 10.4817412712473 | epot = -69.4565573050309 | etot = -50.5142746113288 +531000 ekin = 8.70843705756317 | erot = 10.6515092337968 | epot = -69.8742209062976 | etot = -50.5142746149376 +532000 ekin = 8.90640402473529 | erot = 10.8729770964241 | epot = -70.2936557394646 | etot = -50.5142746183052 +533000 ekin = 9.03848560924205 | erot = 11.1095342988599 | epot = -70.6622945291611 | etot = -50.5142746210592 +534000 ekin = 9.09585660970345 | erot = 11.3274354311236 | epot = -70.9375666637225 | etot = -50.5142746228954 +535000 ekin = 9.07769161963111 | erot = 11.4996353903635 | epot = -71.091601633605 | etot = -50.5142746236104 +536000 ekin = 8.99119538622515 | erot = 11.6087805008686 | epot = -71.1142505102317 | etot = -50.5142746231379 +537000 ekin = 8.85079437598598 | erot = 11.6489142180449 | epot = -71.0139832155935 | etot = -50.5142746215626 +538000 ekin = 8.6765582659833 | erot = 11.6255793580357 | epot = -70.8164122431392 | etot = -50.5142746191202 +539000 ekin = 8.49200375591959 | erot = 11.5542615595909 | epot = -70.5605399316766 | etot = -50.514274616166 +540000 ekin = 8.32364695431123 | erot = 11.4574951670801 | epot = -70.2954167347574 | etot = -50.514274613366 +541000 ekin = 8.19487884818575 | erot = 11.359608827198 | epot = -70.0687622862709 | etot = -50.5142746108871 +542000 ekin = 8.12161273118671 | erot = 11.2840420583372 | epot = -69.9199293984392 | etot = -50.5142746089153 +543000 ekin = 8.11471609564917 | erot = 11.251419263744 | epot = -69.8804099670391 | etot = -50.514274607646 +544000 ekin = 8.17908931153307 | erot = 11.2773707849212 | epot = -69.97073470362 | etot = -50.5142746071658 +545000 ekin = 8.3134477050842 | erot = 11.3713535568191 | epot = -70.19907586937 | etot = -50.5142746074667 +546000 ekin = 8.51069467197093 | erot = 11.5363143613317 | epot = -70.561283641793 | etot = -50.5142746084904 +547000 ekin = 8.75865223741738 | erot = 11.7688547419081 | epot = -71.0417815894908 | etot = -50.5142746101653 +548000 ekin = 9.04082699803126 | erot = 12.0581718441651 | epot = -71.6132734556856 | etot = -50.5142746134893 +549000 ekin = 9.33624649606488 | erot = 12.3823696051936 | epot = -72.2328907177767 | etot = -50.5142746165182 +550000 ekin = 9.62129146822335 | erot = 12.7185500786483 | epot = -72.8541161665286 | etot = -50.514274619657 +551000 ekin = 9.87268266799226 | erot = 13.0427912748185 | epot = -73.4297485653088 | etot = -50.514274622498 +552000 ekin = 10.0704190088569 | erot = 13.3329151351563 | epot = -73.91760876859 | etot = -50.5142746245769 +553000 ekin = 10.2009056939709 | erot = 13.5725638576876 | epot = -74.2877441770597 | etot = -50.5142746254013 +554000 ekin = 10.2593644362673 | erot = 13.753510468764 | epot = -74.5271495300454 | etot = -50.5142746250141 +555000 ekin = 10.2514586319024 | erot = 13.8763528095943 | epot = -74.642086064908 | etot = -50.5142746234113 +556000 ekin = 10.1921106932902 | erot = 13.9500978834556 | epot = -74.6564831978708 | etot = -50.514274621125 +557000 ekin = 10.1015652267051 | erot = 13.9882161029565 | epot = -74.6040559485496 | etot = -50.514274618888 +558000 ekin = 9.99991303231137 | erot = 14.0034286779287 | epot = -74.5176163276028 | etot = -50.5142746173627 +559000 ekin = 9.90202983163985 | erot = 14.0033678523314 | epot = -74.4196722999234 | etot = -50.5142746159522 +560000 ekin = 9.81686282987549 | erot = 13.9898208823654 | epot = -74.3209583290848 | etot = -50.5142746168439 +561000 ekin = 9.74012209780934 | erot = 13.9575380153517 | epot = -74.2119347312478 | etot = -50.5142746180867 +562000 ekin = 9.6620224906263 | erot = 13.8995402247318 | epot = -74.0758373340922 | etot = -50.5142746187341 +563000 ekin = 9.57125126716748 | erot = 13.8130745957307 | epot = -73.8986004819466 | etot = -50.5142746190484 +564000 ekin = 9.45733143833862 | erot = 13.704654695706 | epot = -73.6762607520715 | etot = -50.5142746180269 +565000 ekin = 9.31598070794829 | erot = 13.5911188334432 | epot = -73.4213741578346 | etot = -50.514274616443 +566000 ekin = 9.14991861298779 | erot = 13.4939773072412 | epot = -73.1581705345168 | etot = -50.5142746142878 +567000 ekin = 8.96796855714657 | erot = 13.4373000591331 | epot = -72.9195432283005 | etot = -50.5142746120208 +568000 ekin = 8.7829594372782 | erot = 13.4429949208319 | epot = -72.7402289682284 | etot = -50.5142746101183 +569000 ekin = 8.60911084020179 | erot = 13.5261109884158 | epot = -72.6494964375928 | etot = -50.5142746089752 +570000 ekin = 8.45962137973749 | erot = 13.6911409172854 | epot = -72.6650369058558 | etot = -50.5142746088329 +571000 ekin = 8.34502164172794 | erot = 13.9298996508287 | epot = -72.7891959022988 | etot = -50.5142746097421 +572000 ekin = 8.27150053292934 | erot = 14.2179224508898 | epot = -73.0036975966798 | etot = -50.5142746128607 +573000 ekin = 8.24027906059603 | erot = 14.5163717589467 | epot = -73.2709254351682 | etot = -50.5142746156254 +574000 ekin = 8.25076229272267 | erot = 14.7826990353693 | epot = -73.5477359470996 | etot = -50.5142746190076 +575000 ekin = 8.30023045843066 | erot = 14.9695304974766 | epot = -73.7840355777894 | etot = -50.5142746218821 +576000 ekin = 8.38430166795791 | erot = 15.0355677896539 | epot = -73.9341440816768 | etot = -50.514274624065 +577000 ekin = 8.49786330869482 | erot = 14.9506840672696 | epot = -73.9628220011005 | etot = -50.5142746251361 +578000 ekin = 8.63531193622502 | erot = 14.7010752682888 | epot = -73.850661829671 | etot = -50.5142746251572 +579000 ekin = 8.79067648365993 | erot = 14.2898408975128 | epot = -73.5947920052659 | etot = -50.5142746240931 +580000 ekin = 8.95769742193975 | erot = 13.7363251615306 | epot = -73.2082972056757 | etot = -50.5142746222054 +581000 ekin = 9.12997887069792 | erot = 13.0726035152856 | epot = -72.7168570058288 | etot = -50.5142746198453 +582000 ekin = 9.3013160865459 | erot = 12.33811704705 | epot = -72.1537077509286 | etot = -50.5142746173326 +583000 ekin = 9.46624938717203 | erot = 11.5746138602661 | epot = -71.5551378622606 | etot = -50.5142746148224 +584000 ekin = 9.6207249334283 | erot = 10.8222363956333 | epot = -70.9572359416095 | etot = -50.5142746125479 +585000 ekin = 9.76261487023706 | erot = 10.1164678304031 | epot = -70.3933573111274 | etot = -50.5142746104873 +586000 ekin = 9.89186342302125 | erot = 9.48751958029935 | epot = -69.89365761202 | etot = -50.5142746086994 +587000 ekin = 10.0101586280326 | erot = 8.95961455310412 | epot = -69.4840477884181 | etot = -50.5142746072813 +588000 ekin = 10.1201887301652 | erot = 8.55015736409595 | epot = -69.1846207006327 | etot = -50.5142746063715 +589000 ekin = 10.2246599089045 | erot = 8.26863816357674 | epot = -69.0075726786026 | etot = -50.5142746061214 +590000 ekin = 10.3253143811037 | erot = 8.11543769025587 | epot = -68.9550266780011 | etot = -50.5142746066416 +591000 ekin = 10.4222032216619 | erot = 8.08099811673395 | epot = -69.0174759463446 | etot = -50.5142746079488 +592000 ekin = 10.5134337128834 | erot = 8.14599360018953 | epot = -69.1737019229835 | etot = -50.5142746099106 +593000 ekin = 10.5955057544336 | erot = 8.283064817274 | epot = -69.3928451839437 | etot = -50.5142746122361 +594000 ekin = 10.664166235472 | erot = 8.46027689182427 | epot = -69.6387177418309 | etot = -50.5142746145346 +595000 ekin = 10.7154927999701 | erot = 8.64578434326036 | epot = -69.8755517596524 | etot = -50.5142746164219 +596000 ekin = 10.7467872731101 | erot = 8.81255786150283 | epot = -70.0736197522543 | etot = -50.5142746176414 +597000 ekin = 10.7569302190058 | erot = 8.9418786129938 | epot = -70.2130834501162 | etot = -50.5142746181166 +598000 ekin = 10.7466010847388 | erot = 9.02533979252436 | epot = -70.286215495059 | etot = -50.5142746177959 +599000 ekin = 10.7182887695188 | erot = 9.06507906880464 | epot = -70.2976424556078 | etot = -50.5142746172843 +600000 ekin = 10.672048518945 | erot = 9.06844804973257 | epot = -70.254771185201 | etot = -50.5142746165234 +601000 ekin = 10.6072956941507 | erot = 9.04742526342102 | epot = -70.1689955732011 | etot = -50.5142746156294 +602000 ekin = 10.523317820292 | erot = 9.0169128140318 | epot = -70.0545052489643 | etot = -50.5142746146405 +603000 ekin = 10.4199668052728 | erot = 8.99335643429404 | epot = -69.9275978531109 | etot = -50.5142746135441 +604000 ekin = 10.2985732111555 | erot = 8.99387297244101 | epot = -69.806720795907 | etot = -50.5142746123105 +605000 ekin = 10.1627605691658 | erot = 9.03562879916736 | epot = -69.7126639792936 | etot = -50.5142746109604 +606000 ekin = 10.0187545713334 | erot = 9.13500980542037 | epot = -69.668038986373 | etot = -50.5142746096193 +607000 ekin = 9.87474119403181 | erot = 9.30612986571654 | epot = -69.6951456683299 | etot = -50.5142746085815 +608000 ekin = 9.73894032961195 | erot = 9.55815745315492 | epot = -69.8113723910935 | etot = -50.5142746083266 +609000 ekin = 9.61645131103783 | erot = 9.89160474272124 | epot = -70.0223306631113 | etot = -50.5142746093523 +610000 ekin = 9.5056171781604 | erot = 10.2946039754988 | epot = -70.3144957656481 | etot = -50.5142746119889 +611000 ekin = 9.3954819788822 | erot = 10.7408569963305 | epot = -70.6506135912649 | etot = -50.5142746160522 +612000 ekin = 9.2662925120945 | erot = 11.1926279418144 | epot = -70.973195074468 | etot = -50.5142746205591 +613000 ekin = 9.09415007005058 | erot = 11.6098990355031 | epot = -71.2183237296811 | etot = -50.5142746241274 +614000 ekin = 8.85874044725143 | erot = 11.9622145365451 | epot = -71.3352296093756 | etot = -50.5142746255791 +615000 ekin = 8.55082001881919 | erot = 12.2382561373069 | epot = -71.3033507806173 | etot = -50.5142746244912 +616000 ekin = 8.17588836096349 | erot = 12.4480456866457 | epot = -71.1382086690828 | etot = -50.5142746214735 +617000 ekin = 7.75281434572139 | erot = 12.6167254402989 | epot = -70.8838144036714 | etot = -50.5142746176511 +618000 ekin = 7.30914473380256 | erot = 12.7738647630886 | epot = -70.5972841109796 | etot = -50.5142746140884 +619000 ekin = 6.87603930021606 | erot = 12.9445772325016 | epot = -70.3348911438064 | etot = -50.5142746110888 +620000 ekin = 6.48430188504723 | erot = 13.1463744536982 | epot = -70.1449509480468 | etot = -50.5142746093014 +621000 ekin = 6.15889859795081 | erot = 13.3879128346399 | epot = -70.0610860402008 | etot = -50.5142746076101 +622000 ekin = 5.92489751013321 | erot = 13.6734353594434 | epot = -70.1126074758514 | etot = -50.5142746062747 +623000 ekin = 5.80503635923075 | erot = 14.0046748008182 | epot = -70.3239857654232 | etot = -50.5142746053743 +624000 ekin = 5.81685163240501 | erot = 14.3809730724778 | epot = -70.712099310103 | etot = -50.5142746052201 +625000 ekin = 5.96964537892167 | erot = 14.7975194183874 | epot = -71.2814394036006 | etot = -50.5142746062916 +626000 ekin = 6.26099435194084 | erot = 15.2418617554273 | epot = -72.017130716455 | etot = -50.5142746090868 +627000 ekin = 6.6738932401753 | erot = 15.6898147640126 | epot = -72.8779826180815 | etot = -50.5142746138936 +628000 ekin = 7.17593798620921 | erot = 16.1028362030364 | epot = -73.793048809699 | etot = -50.5142746204534 +629000 ekin = 7.72199923900593 | erot = 16.4299438960732 | epot = -74.6662177627498 | etot = -50.5142746276707 +630000 ekin = 8.26123500942268 | erot = 16.6169483753765 | epot = -75.3924580185318 | etot = -50.5142746337326 +631000 ekin = 8.74754840907595 | erot = 16.6224867206 | epot = -75.8843097661928 | etot = -50.5142746365168 +632000 ekin = 9.15004592009959 | erot = 16.4358276586597 | epot = -76.1001482138241 | etot = -50.5142746350648 +633000 ekin = 9.45937080859952 | erot = 16.0853639088732 | epot = -76.0590093468675 | etot = -50.5142746293948 +634000 ekin = 9.68568488530509 | erot = 15.6315739487035 | epot = -75.8315334570811 | etot = -50.5142746230725 +635000 ekin = 9.84580171437236 | erot = 15.1444204261377 | epot = -75.504496757806 | etot = -50.5142746172959 +636000 ekin = 9.95723404956398 | erot = 14.6860802419334 | epot = -75.1575889048537 | etot = -50.5142746133564 +637000 ekin = 10.0323215960548 | erot = 14.2991433337742 | epot = -74.8457395413136 | etot = -50.5142746114847 +638000 ekin = 10.0765624311321 | erot = 14.0046093482991 | epot = -74.595446390619 | etot = -50.5142746111878 +639000 ekin = 10.0902754260215 | erot = 13.8068600166918 | epot = -74.4114100544242 | etot = -50.514274611711 +640000 ekin = 10.0716366459604 | erot = 13.7011883664072 | epot = -74.2870996247318 | etot = -50.5142746123642 +641000 ekin = 10.0195798551368 | erot = 13.6807153270413 | epot = -74.2145697948544 | etot = -50.5142746126763 +642000 ekin = 9.93575791765933 | erot = 13.7411722988918 | epot = -74.1912048289925 | etot = -50.5142746124414 +643000 ekin = 9.82526205664625 | erot = 13.8830736873739 | epot = -74.2226103557399 | etot = -50.5142746117197 +644000 ekin = 9.69609523854418 | erot = 14.1112875028131 | epot = -74.3216573521581 | etot = -50.5142746108008 +645000 ekin = 9.55761878270953 | erot = 14.4322553940584 | epot = -74.5041487878322 | etot = -50.5142746110643 +646000 ekin = 9.41485510299198 | erot = 14.8475477984815 | epot = -74.776677513142 | etot = -50.5142746116685 +647000 ekin = 9.26709768131387 | erot = 15.3482149652823 | epot = -75.1295872603472 | etot = -50.514274613751 +648000 ekin = 9.1097297858088 | erot = 15.9109204654465 | epot = -75.5349248688731 | etot = -50.5142746176179 +649000 ekin = 8.93158145499244 | erot = 16.4937182185173 | epot = -75.939574296553 | etot = -50.5142746230433 +650000 ekin = 8.71657057992121 | erot = 17.0382000588362 | epot = -76.2690452677801 | etot = -50.5142746290227 +651000 ekin = 8.44844851103753 | erot = 17.4793597702855 | epot = -76.4420829151918 | etot = -50.5142746338688 +652000 ekin = 8.11815479200405 | erot = 17.7619704869967 | epot = -76.3943999148395 | etot = -50.5142746358387 +653000 ekin = 7.73114435531169 | erot = 17.8572650854087 | epot = -76.1026840747697 | etot = -50.5142746340493 +654000 ekin = 7.31085494737133 | erot = 17.7714907196874 | epot = -75.5966202960523 | etot = -50.5142746289936 +655000 ekin = 6.89588215319139 | erot = 17.5418067096241 | epot = -74.951963485066 | etot = -50.5142746222505 +656000 ekin = 6.53171010738367 | erot = 17.2224717011365 | epot = -74.2684564241879 | etot = -50.5142746156678 +657000 ekin = 6.26041816783474 | erot = 16.8689320359789 | epot = -73.643624814452 | etot = -50.5142746106384 +658000 ekin = 6.11203041448849 | erot = 16.5262126841505 | epot = -73.1525177064585 | etot = -50.5142746078195 +659000 ekin = 6.0997254061234 | erot = 16.2236488550371 | epot = -72.8376488683904 | etot = -50.5142746072299 +660000 ekin = 6.21938199685465 | erot = 15.9744887375827 | epot = -72.7081453429338 | etot = -50.5142746084964 +661000 ekin = 6.45261911222383 | erot = 15.777787739745 | epot = -72.7446814630937 | etot = -50.5142746111249 +662000 ekin = 6.77168825556789 | erot = 15.6204850253058 | epot = -72.9064478955754 | etot = -50.5142746147016 +663000 ekin = 7.14435819261658 | erot = 15.4785935640266 | epot = -73.1372263756304 | etot = -50.5142746189873 +664000 ekin = 7.5374031718003 | erot = 15.3176852477657 | epot = -73.3693630433878 | etot = -50.5142746238218 +665000 ekin = 7.91836523033286 | erot = 15.0942309146759 | epot = -73.5268707738858 | etot = -50.5142746288771 +666000 ekin = 8.25643498251185 | erot = 14.7603215859669 | epot = -73.5310312018877 | etot = -50.5142746334089 +667000 ekin = 8.5238576488208 | erot = 14.273632013881 | epot = -73.3117642989558 | etot = -50.514274636254 +668000 ekin = 8.69866667320836 | erot = 13.6113201082106 | epot = -72.8242614177151 | etot = -50.5142746362962 +669000 ekin = 8.76804368923968 | erot = 12.782287305141 | epot = -72.0646056274992 | etot = -50.5142746331185 +670000 ekin = 8.7304670676031 | erot = 11.8307777758175 | epot = -71.0755194707617 | etot = -50.5142746273411 +671000 ekin = 8.59524186893238 | erot = 10.8283334362961 | epot = -69.9378499255365 | etot = -50.514274620308 +672000 ekin = 8.37965784967847 | erot = 9.85799241693729 | epot = -68.7519248800222 | etot = -50.5142746134064 +673000 ekin = 8.10529771610488 | erot = 8.99841190538804 | epot = -67.6179842290275 | etot = -50.5142746075346 +674000 ekin = 7.79494136355158 | erot = 8.31372525731535 | epot = -66.6229412238762 | etot = -50.5142746030093 +675000 ekin = 7.47060107992272 | erot = 7.85026883553715 | epot = -65.8351445152227 | etot = -50.5142745997628 +676000 ekin = 7.15246577752653 | erot = 7.6378972626801 | epot = -65.304637637805 | etot = -50.5142745975984 +677000 ekin = 6.85830618372447 | erot = 7.6928216818834 | epot = -65.065402461981 | etot = -50.5142745963731 +678000 ekin = 6.60298755763437 | erot = 8.01973470911737 | epot = -65.1369968628411 | etot = -50.5142745960894 +679000 ekin = 6.39787215418156 | erot = 8.61208125098986 | epot = -65.5242280021012 | etot = -50.5142745969297 +680000 ekin = 6.2499813420978 | erot = 9.45011609591134 | epot = -66.214372037256 | etot = -50.5142745992468 +681000 ekin = 6.16088982575084 | erot = 10.4969757469227 | epot = -67.1721401761583 | etot = -50.5142746034848 +682000 ekin = 6.12554393407759 | erot = 11.6937893201324 | epot = -68.3336078641875 | etot = -50.5142746099775 +683000 ekin = 6.13157359397284 | erot = 12.9561475536238 | epot = -69.6019957662153 | etot = -50.5142746186187 +684000 ekin = 6.16005916025885 | erot = 14.1756931639 | epot = -70.8500269526455 | etot = -50.5142746284866 +685000 ekin = 6.18869173788201 | erot = 15.2307522948657 | epot = -71.9337186705026 | etot = -50.5142746377548 +686000 ekin = 6.19732878110429 | erot = 16.0068645008467 | epot = -72.7184679261387 | etot = -50.5142746441877 +687000 ekin = 6.17424105601678 | erot = 16.4218469242601 | epot = -73.1103626264033 | etot = -50.5142746461265 +688000 ekin = 6.12017794216041 | erot = 16.444871775218 | epot = -73.0793243606935 | etot = -50.5142746433152 +689000 ekin = 6.04820168734838 | erot = 16.1005193405002 | epot = -72.6629956647693 | etot = -50.5142746369207 +690000 ekin = 5.97970220535046 | erot = 15.4569806258436 | epot = -71.9509574599986 | etot = -50.5142746288046 +691000 ekin = 5.93893719621033 | erot = 14.6057101670997 | epot = -71.058921983986 | etot = -50.514274620676 +692000 ekin = 5.94838842830579 | erot = 13.6417068401798 | epot = -70.1043698821423 | etot = -50.5142746136566 +693000 ekin = 6.02589021174524 | erot = 12.6498891239226 | epot = -69.1900539439234 | etot = -50.5142746082556 +694000 ekin = 6.18463455175186 | erot = 11.7000608799442 | epot = -68.3989700350167 | etot = -50.5142746033207 +695000 ekin = 6.43478432354664 | erot = 10.8472395602264 | epot = -67.7962984855985 | etot = -50.5142746018255 +696000 ekin = 6.77322428392954 | erot = 10.1195064532947 | epot = -67.4070053386816 | etot = -50.5142746014574 +697000 ekin = 7.19141853633608 | erot = 9.53118158814445 | epot = -67.236874726452 | etot = -50.5142746019714 +698000 ekin = 7.67702076753969 | erot = 9.08693839130884 | epot = -67.2782337620451 | etot = -50.5142746031966 +699000 ekin = 8.21429897539183 | erot = 8.78382057636208 | epot = -67.5123941568188 | etot = -50.5142746050649 +700000 ekin = 8.78422716548436 | erot = 8.61224580901898 | epot = -67.91074758211 | etot = -50.5142746076067 +701000 ekin = 9.364239317381 | erot = 8.5560585648262 | epot = -68.4345724931076 | etot = -50.5142746109004 +702000 ekin = 9.92792016716481 | erot = 8.59213538141387 | epot = -69.0343301635188 | etot = -50.5142746149401 +703000 ekin = 10.4452984142738 | erot = 8.69064064747502 | epot = -69.650213681218 | etot = -50.5142746194692 +704000 ekin = 10.8846377327691 | erot = 8.8174132416495 | epot = -70.2163255982631 | etot = -50.5142746238445 +705000 ekin = 11.2162913879776 | erot = 8.93948813627131 | epot = -70.6700541513609 | etot = -50.514274627112 +706000 ekin = 11.4181455722709 | erot = 9.03309347108019 | epot = -70.9655136716858 | etot = -50.5142746283347 +707000 ekin = 11.4809106570109 | erot = 9.09134201924973 | epot = -71.0865273032839 | etot = -50.5142746270233 +708000 ekin = 11.4068982891744 | erot = 9.12200528528136 | epot = -71.0431782001565 | etot = -50.5142746257007 +709000 ekin = 11.2072632913348 | erot = 9.14465465272043 | epot = -70.8661925652315 | etot = -50.5142746211762 +710000 ekin = 10.9083907026857 | erot = 9.19859957945205 | epot = -70.6212648982224 | etot = -50.5142746160846 +711000 ekin = 10.5423746431666 | erot = 9.32614430677755 | epot = -70.3827935613466 | etot = -50.5142746114025 +712000 ekin = 10.1417786131412 | erot = 9.56360239370289 | epot = -70.2196556145968 | etot = -50.5142746077528 +713000 ekin = 9.7360871371676 | erot = 9.93566991054729 | epot = -70.1860316530795 | etot = -50.5142746053646 +714000 ekin = 9.35027943777808 | erot = 10.4538184610759 | epot = -70.3183725027399 | etot = -50.5142746038859 +715000 ekin = 9.00463394824683 | erot = 11.1175080875396 | epot = -70.6364166398399 | etot = -50.5142746040535 +716000 ekin = 8.7124773917152 | erot = 11.9117220716562 | epot = -71.1384740684731 | etot = -50.5142746051017 +717000 ekin = 8.48287816422953 | erot = 12.8114967087969 | epot = -71.8086494800184 | etot = -50.514274606992 +718000 ekin = 8.32091760997486 | erot = 13.7831462397291 | epot = -72.61833845952 | etot = -50.514274609816 +719000 ekin = 8.2270361337422 | erot = 14.7838475725432 | epot = -73.5251583200275 | etot = -50.5142746137421 +720000 ekin = 8.19603263794301 | erot = 15.7606669338436 | epot = -74.4709741906435 | etot = -50.5142746188569 +721000 ekin = 8.21637629745645 | erot = 16.6505227360459 | epot = -75.3811736584475 | etot = -50.5142746249451 +722000 ekin = 8.27076325254595 | erot = 17.3831969889515 | epot = -76.1682348730789 | etot = -50.5142746315814 +723000 ekin = 8.33599195236651 | erot = 17.8873102966889 | epot = -76.7375768863323 | etot = -50.5142746372768 +724000 ekin = 8.38930978725994 | erot = 18.1039114578793 | epot = -77.007495885679 | etot = -50.5142746405398 +725000 ekin = 8.41651864003474 | erot = 18.0027385421696 | epot = -76.9335318225019 | etot = -50.5142746402975 +726000 ekin = 8.41540022325134 | erot = 17.5920134842233 | epot = -76.5216883438459 | etot = -50.5142746363713 +727000 ekin = 8.39679923838451 | erot = 16.9199297230155 | epot = -75.8310035909557 | etot = -50.5142746295557 +728000 ekin = 8.38189420018229 | erot = 16.0663700673842 | epot = -74.9625388888158 | etot = -50.5142746212493 +729000 ekin = 8.39699694302083 | erot = 15.1283483168248 | epot = -74.0396198727756 | etot = -50.51427461293 +730000 ekin = 8.46782543823145 | erot = 14.2043901534046 | epot = -73.1864901974078 | etot = -50.5142746057717 +731000 ekin = 8.61470307561547 | erot = 13.3819120233496 | epot = -72.5108896994624 | etot = -50.5142746004973 +732000 ekin = 8.84928637435931 | erot = 12.7292880230955 | epot = -72.09284899488 | etot = -50.5142745974252 +733000 ekin = 9.1728076670292 | erot = 12.2923211340616 | epot = -71.9794033976681 | etot = -50.5142745965773 +734000 ekin = 9.57560598363367 | erot = 12.0938942191471 | epot = -72.1837748005718 | etot = -50.514274597791 +735000 ekin = 10.0377642396005 | erot = 12.1355113635736 | epot = -72.6875502039631 | etot = -50.5142746007889 +736000 ekin = 10.5307595726466 | erot = 12.3998369838651 | epot = -73.4448711617082 | etot = -50.5142746051965 +737000 ekin = 11.0200914156936 | erot = 12.8538466733553 | epot = -74.3882126996049 | etot = -50.514274610556 +738000 ekin = 11.4687808904929 | erot = 13.4525508838002 | epot = -75.4356063906199 | etot = -50.5142746163267 +739000 ekin = 11.8414287125988 | erot = 14.1433222477412 | epot = -76.4990255822736 | etot = -50.5142746219335 +740000 ekin = 12.1082656211693 | erot = 14.8707107510575 | epot = -77.493250999058 | etot = -50.5142746268312 +741000 ekin = 12.248503233438 | erot = 15.5814643741729 | epot = -78.3442422381644 | etot = -50.5142746305534 +742000 ekin = 12.252426547258 | erot = 16.2294231022188 | epot = -78.9961242822361 | etot = -50.5142746327593 +743000 ekin = 12.1219949949074 | erot = 16.7799163002887 | epot = -79.4161859284567 | etot = -50.5142746332606 +744000 ekin = 11.8700125682075 | erot = 17.2130632823907 | epot = -79.5973504826804 | etot = -50.5142746320822 +745000 ekin = 11.5180572442418 | erot = 17.5250437155279 | epot = -79.5573755892847 | etot = -50.5142746295151 +746000 ekin = 11.0934236280953 | erot = 17.7264433609958 | epot = -79.3341416152003 | etot = -50.5142746261092 +747000 ekin = 10.6254840289969 | erot = 17.8375345490415 | epot = -78.9772932006039 | etot = -50.5142746225655 +748000 ekin = 10.1420744189699 | erot = 17.8814972667785 | epot = -78.5378463053119 | etot = -50.5142746195635 +749000 ekin = 9.66656115774399 | erot = 17.8773814864278 | epot = -78.0582172617743 | etot = -50.5142746176025 +750000 ekin = 9.21603867052602 | erot = 17.8346042171076 | epot = -77.5649175045334 | etot = -50.5142746168998 +751000 ekin = 8.80076552490662 | erot = 17.7502211247384 | epot = -77.0652612670996 | etot = -50.5142746174546 +752000 ekin = 8.42467668904194 | erot = 17.6090413605271 | epot = -76.5479926685053 | etot = -50.5142746189363 +753000 ekin = 8.08670902920299 | erot = 17.3870500518294 | epot = -75.988033701875 | etot = -50.5142746208427 +754000 ekin = 7.78266313548547 | erot = 17.0571798776075 | epot = -75.354117635661 | etot = -50.514274622568 +755000 ekin = 7.50732713163603 | erot = 16.5962021838331 | epot = -74.6178039390137 | etot = -50.5142746235446 +756000 ekin = 7.25656799091011 | erot = 15.9912186969566 | epot = -73.7620613111994 | etot = -50.5142746233326 +757000 ekin = 7.02889011913336 | erot = 15.2437835165739 | epot = -72.7869482577245 | etot = -50.5142746220172 +758000 ekin = 6.82603226742604 | erot = 14.3694235713074 | epot = -71.7097304583781 | etot = -50.5142746196447 +759000 ekin = 6.65556621293785 | erot = 13.4007974874175 | epot = -70.5706383156337 | etot = -50.5142746152784 +760000 ekin = 6.5284061890787 | erot = 12.380862280426 | epot = -69.4235430816228 | etot = -50.5142746121181 +761000 ekin = 6.45348689195663 | erot = 11.3465222562654 | epot = -68.3142837573835 | etot = -50.5142746091615 +762000 ekin = 6.44051607906623 | erot = 10.3317215154602 | epot = -67.2865122011207 | etot = -50.5142746065942 +763000 ekin = 6.49918252432267 | erot = 9.36548217892287 | epot = -66.3789393077251 | etot = -50.5142746044795 +764000 ekin = 6.63833890050988 | erot = 8.47149284054376 | epot = -65.6241063438625 | etot = -50.5142746028089 +765000 ekin = 6.86513419525142 | erot = 7.66877834284249 | epot = -65.0481871396424 | etot = -50.5142746015485 +766000 ekin = 7.1837807709722 | erot = 6.97265281329603 | epot = -64.67070818509 | etot = -50.5142746008218 +767000 ekin = 7.59444235330852 | erot = 6.39557143765804 | epot = -64.5042883914035 | etot = -50.5142746004369 +768000 ekin = 8.09268145324012 | erot = 5.94781682496754 | epot = -64.5547728788043 | etot = -50.5142746005966 +769000 ekin = 8.66808446390167 | erot = 5.63681148450843 | epot = -64.8191705498657 | etot = -50.5142746014556 +770000 ekin = 9.30348521554662 | erot = 5.46582731738535 | epot = -65.283587136076 | etot = -50.5142746031441 +771000 ekin = 9.97431898094657 | erot = 5.43270401328012 | epot = -65.9212975999266 | etot = -50.5142746056999 +772000 ekin = 10.6499862226328 | erot = 5.52827048594237 | epot = -66.6925313175519 | etot = -50.5142746089767 +773000 ekin = 11.2957807948582 | erot = 5.73712650854713 | epot = -67.5471819160367 | etot = -50.5142746126314 +774000 ekin = 11.8763197237593 | erot = 6.03945270148545 | epot = -68.4300470414037 | etot = -50.5142746161589 +775000 ekin = 12.3598322336888 | erot = 6.41425449692265 | epot = -69.2883613496556 | etot = -50.5142746190442 +776000 ekin = 12.7222841193419 | erot = 6.84284553247385 | epot = -70.0794042727422 | etot = -50.5142746209264 +777000 ekin = 12.9503286191155 | erot = 7.31125230206811 | epot = -70.7758555429038 | etot = -50.5142746217202 +778000 ekin = 13.0423382708153 | erot = 7.81051825668182 | epot = -71.3671311491498 | etot = -50.5142746216526 +779000 ekin = 13.0073878068331 | erot = 8.33463285187951 | epot = -71.8562952798855 | etot = -50.5142746211729 +780000 ekin = 12.8626337012878 | erot = 8.87663911987046 | epot = -72.2535474442322 | etot = -50.5142746230739 +781000 ekin = 12.6191311288743 | erot = 9.41238807656042 | epot = -72.5457938291788 | etot = -50.514274623744 +782000 ekin = 12.2922907716842 | erot = 9.90988136283937 | epot = -72.7164467590842 | etot = -50.5142746245607 +783000 ekin = 11.9113538267172 | erot = 10.3385161888649 | epot = -72.7641446399597 | etot = -50.5142746243776 +784000 ekin = 11.5094258764739 | erot = 10.6682447236089 | epot = -72.6919452239908 | etot = -50.514274623908 +785000 ekin = 11.1215244494593 | erot = 10.8798873198842 | epot = -72.5156863910798 | etot = -50.5142746217362 +786000 ekin = 10.7892036478056 | erot = 10.9720367156619 | epot = -72.2755149816011 | etot = -50.5142746181337 +787000 ekin = 10.555029278746 | erot = 10.9621301132836 | epot = -72.0314340061411 | etot = -50.5142746141116 +788000 ekin = 10.4531579062774 | erot = 10.8809781424469 | epot = -71.8484106597301 | etot = -50.5142746110058 +789000 ekin = 10.4992787233554 | erot = 10.7631938893632 | epot = -71.7767472225994 | etot = -50.5142746098808 +790000 ekin = 10.6841251440847 | erot = 10.6378648553805 | epot = -71.8362646105137 | etot = -50.5142746110485 +791000 ekin = 10.9736405231904 | erot = 10.5233964905693 | epot = -72.0113116277152 | etot = -50.5142746139555 +792000 ekin = 11.3161137381175 | erot = 10.4258288161123 | epot = -72.256217172548 | etot = -50.5142746183183 +793000 ekin = 11.6542402037228 | erot = 10.3442073317959 | epot = -72.5127221562072 | etot = -50.5142746206885 +794000 ekin = 11.9411264395415 | erot = 10.2879588172718 | epot = -72.7433598795331 | etot = -50.5142746227198 +795000 ekin = 12.1351044495743 | erot = 10.2641865985143 | epot = -72.9135656717484 | etot = -50.5142746236598 +796000 ekin = 12.2078724557798 | erot = 10.2805672453403 | epot = -73.0027143247989 | etot = -50.5142746236788 +797000 ekin = 12.145259371386 | erot = 10.3450171205794 | epot = -73.0045511149651 | etot = -50.5142746229997 +798000 ekin = 11.9451812221588 | erot = 10.4647770415675 | epot = -72.9242328855249 | etot = -50.5142746217986 +799000 ekin = 11.6151944446074 | erot = 10.6460858263567 | epot = -72.7755548911982 | etot = -50.5142746202341 +800000 ekin = 11.1701119660333 | erot = 10.8937791249724 | epot = -72.5781657095344 | etot = -50.5142746185287 +801000 ekin = 10.6296650136721 | erot = 11.2100289498445 | epot = -72.3539685805623 | etot = -50.5142746170457 +802000 ekin = 10.0162021020414 | erot = 11.5918355781354 | epot = -72.1223122961447 | etot = -50.5142746159679 +803000 ekin = 9.35262484648241 | erot = 12.0292939538292 | epot = -71.8961934158892 | etot = -50.5142746155776 +804000 ekin = 8.66091793166028 | erot = 12.5039909454097 | epot = -71.6791834929645 | etot = -50.5142746158945 +805000 ekin = 7.96269204966567 | erot = 12.990459714855 | epot = -71.4674263808691 | etot = -50.5142746163485 +806000 ekin = 7.28309911913848 | erot = 13.463749946459 | epot = -71.261123682393 | etot = -50.5142746167955 +807000 ekin = 6.64354530302908 | erot = 13.8965012732328 | epot = -71.0543211930859 | etot = -50.514274616824 +808000 ekin = 6.06569426714939 | erot = 14.2665976072253 | epot = -70.8465664904681 | etot = -50.5142746160935 +809000 ekin = 5.57220972267778 | erot = 14.5624309902631 | epot = -70.6489153274786 | etot = -50.5142746145378 +810000 ekin = 5.18560956702226 | erot = 14.7848453683537 | epot = -70.4847295477963 | etot = -50.5142746124203 +811000 ekin = 4.92192373652428 | erot = 14.9394262725461 | epot = -70.375624621343 | etot = -50.5142746122727 +812000 ekin = 4.78454979623265 | erot = 15.0222979446883 | epot = -70.3211223520346 | etot = -50.5142746111137 +813000 ekin = 4.77811513007573 | erot = 15.0438932857333 | epot = -70.3362830266118 | etot = -50.5142746108028 +814000 ekin = 4.89877766102121 | erot = 15.0134686698619 | epot = -70.4265209424707 | etot = -50.5142746115876 +815000 ekin = 5.13224364530848 | erot = 14.9341431305877 | epot = -70.5806613892622 | etot = -50.5142746133661 +816000 ekin = 5.45499511248401 | erot = 14.8029157850397 | epot = -70.7721855132897 | etot = -50.514274615766 +817000 ekin = 5.83730378159657 | erot = 14.6128652259922 | epot = -70.9644436259237 | etot = -50.5142746183349 +818000 ekin = 6.2470507826388 | erot = 14.3559898192088 | epot = -71.1173152225243 | etot = -50.5142746206768 +819000 ekin = 6.6533351986997 | erot = 14.02559371508 | epot = -71.1932035362805 | etot = -50.5142746225008 +820000 ekin = 7.02931213197788 | erot = 13.6180701134041 | epot = -71.1616568689685 | etot = -50.5142746235865 +821000 ekin = 7.35419181513005 | erot = 13.1344275810955 | epot = -71.0028940199835 | etot = -50.5142746237579 +822000 ekin = 7.61452267036041 | erot = 12.5816642165446 | epot = -70.710461509826 | etot = -50.514274622921 +823000 ekin = 7.80457913682541 | erot = 11.9738516457301 | epot = -70.2927054036746 | etot = -50.514274621119 +824000 ekin = 7.92623062485201 | erot = 11.3316465732701 | epot = -69.7721518166521 | etot = -50.51427461853 +825000 ekin = 7.98855124818236 | erot = 10.6800409975003 | epot = -69.1828668611352 | etot = -50.5142746154525 +826000 ekin = 8.00547556716026 | erot = 10.0465644012422 | epot = -68.5663145806636 | etot = -50.5142746122611 +827000 ekin = 7.9933226904963 | erot = 9.45843415914846 | epot = -67.9660314589571 | etot = -50.5142746093124 +828000 ekin = 7.96824966899374 | erot = 8.94000860861965 | epot = -67.4225328845019 | etot = -50.5142746068885 +829000 ekin = 7.94344804464527 | erot = 8.51150826234841 | epot = -66.9692309121181 | etot = -50.5142746051244 +830000 ekin = 7.92872079695388 | erot = 8.18753713456104 | epot = -66.6305325355387 | etot = -50.5142746040238 +831000 ekin = 7.9301544519131 | erot = 7.97742868766256 | epot = -66.4218577430505 | etot = -50.5142746034749 +832000 ekin = 7.95037084501752 | erot = 7.88660237980199 | epot = -66.35124782804 | etot = -50.5142746032205 +833000 ekin = 7.9900087168228 | erot = 7.91841904036411 | epot = -66.42270236042 | etot = -50.5142746032331 +834000 ekin = 8.04830667220734 | erot = 8.07516750501644 | epot = -66.6377487804322 | etot = -50.5142746032084 +835000 ekin = 8.12473779283697 | erot = 8.35958341056793 | epot = -66.9985958064483 | etot = -50.5142746030434 +836000 ekin = 8.22030282864492 | erot = 8.77529455000173 | epot = -67.5098719814205 | etot = -50.5142746027739 +837000 ekin = 8.33787083575325 | erot = 9.32581140976129 | epot = -68.1779568481181 | etot = -50.5142746026035 +838000 ekin = 8.48148351710538 | erot = 10.0120708918826 | epot = -69.0078290118947 | etot = -50.5142746029068 +839000 ekin = 8.6545472339528 | erot = 10.8286339895783 | epot = -69.997455827703 | etot = -50.5142746041719 +840000 ekin = 8.85724897642758 | erot = 11.7591344306047 | epot = -71.1306580138542 | etot = -50.5142746068219 +841000 ekin = 9.08410272398218 | erot = 12.77258772254 | epot = -72.3709650575351 | etot = -50.5142746110129 +842000 ekin = 9.32286445558871 | erot = 13.822272362351 | epot = -73.6594114343907 | etot = -50.514274616451 +843000 ekin = 9.55575186025504 | erot = 14.8485908043933 | epot = -74.9186172870397 | etot = -50.5142746223914 +844000 ekin = 9.76305319172261 | erot = 15.7859703765622 | epot = -76.063298196125 | etot = -50.5142746278402 +845000 ekin = 9.92653283165094 | erot = 16.5722430343869 | epot = -77.0130504982886 | etot = -50.5142746322508 +846000 ekin = 10.0341915121946 | erot = 17.1569368807615 | epot = -77.7054030275234 | etot = -50.5142746345673 +847000 ekin = 10.0842269981591 | erot = 17.5059176317017 | epot = -78.1044192649009 | etot = -50.5142746350401 +848000 ekin = 10.083480736967 | erot = 17.602801490634 | epot = -78.2005568615482 | etot = -50.5142746339472 +849000 ekin = 10.0452569998608 | erot = 17.4478826304392 | epot = -78.0074142619148 | etot = -50.5142746316148 +850000 ekin = 9.98669392840383 | erot = 17.0565884213116 | epot = -77.5575569780125 | etot = -50.5142746282971 +851000 ekin = 9.92663281891543 | erot = 16.4581424380505 | epot = -76.8990498811725 | etot = -50.5142746242065 +852000 ekin = 9.88421071073538 | erot = 15.6937873464926 | epot = -76.0922726768386 | etot = -50.5142746196106 +853000 ekin = 9.87790001921207 | erot = 14.8136202068669 | epot = -75.2057948409522 | etot = -50.5142746148731 +854000 ekin = 9.92462914157822 | erot = 13.8718574790183 | epot = -74.310761231011 | etot = -50.5142746104145 +855000 ekin = 10.0388102442684 | erot = 12.9213545992827 | epot = -73.4744394501745 | etot = -50.5142746066234 +856000 ekin = 10.2313382537762 | erot = 12.0086601024602 | epot = -72.7542729600063 | etot = -50.5142746037699 +857000 ekin = 10.5087335451293 | erot = 11.170590412433 | epot = -72.1935985595479 | etot = -50.5142746019857 +858000 ekin = 10.8725687504192 | erot = 10.4326544037625 | epot = -71.8194977554572 | etot = -50.5142746012754 +859000 ekin = 11.3192383577643 | erot = 9.80910719595831 | epot = -71.642620155266 | etot = -50.5142746015434 +860000 ekin = 11.8400783420205 | erot = 9.30419552787811 | epot = -71.658548472533 | etot = -50.5142746026344 +861000 ekin = 12.4218045286852 | erot = 8.91415835009289 | epot = -71.8502374831343 | etot = -50.5142746043562 +862000 ekin = 13.047159501774 | erot = 8.62956306065923 | epot = -72.1909971689654 | etot = -50.5142746065321 +863000 ekin = 13.6955471607497 | erot = 8.43751332746866 | epot = -72.647335097261 | etot = -50.5142746090426 +864000 ekin = 14.3434008697799 | erot = 8.32326841732247 | epot = -73.1809438989578 | etot = -50.5142746118554 +865000 ekin = 14.9642125533562 | erot = 8.271045708321 | epot = -73.7495328766584 | etot = -50.5142746149813 +866000 ekin = 15.5285589837922 | erot = 8.26427543437267 | epot = -74.3071090365222 | etot = -50.5142746183574 +867000 ekin = 16.004884459812 | erot = 8.28609725289935 | epot = -74.8052563344375 | etot = -50.5142746217262 +868000 ekin = 16.3618698335786 | erot = 8.32099923208314 | epot = -75.1971436902378 | etot = -50.514274624576 +869000 ekin = 16.5726647379719 | erot = 8.35789379698042 | epot = -75.444833161217 | etot = -50.5142746262647 +870000 ekin = 16.6201866860209 | erot = 8.39376845178061 | epot = -75.5282297640759 | etot = -50.5142746262744 +871000 ekin = 16.5016790588097 | erot = 8.43606779494812 | epot = -75.4520214782497 | etot = -50.5142746244918 +872000 ekin = 16.2341552473536 | erot = 8.50234235649182 | epot = -75.2507722227927 | etot = -50.5142746189473 +873000 ekin = 15.8766860459151 | erot = 8.61819397754757 | epot = -75.0091546394492 | etot = -50.5142746159866 +874000 ekin = 15.4649107938791 | erot = 8.80433706336327 | epot = -74.7835224708048 | etot = -50.5142746135625 +875000 ekin = 15.0262874336045 | erot = 9.07115551080233 | epot = -74.6117175567219 | etot = -50.5142746123152 +876000 ekin = 14.5841946134941 | erot = 9.41501293027044 | epot = -74.5134821563096 | etot = -50.5142746125451 +877000 ekin = 14.1547799929574 | erot = 9.81684169519029 | epot = -74.4858963036082 | etot = -50.5142746154604 +878000 ekin = 13.7382136358382 | erot = 10.2440638824515 | epot = -74.4965521349712 | etot = -50.5142746166814 +879000 ekin = 13.3387592431181 | erot = 10.6587148562478 | epot = -74.5117487186855 | etot = -50.5142746193196 +880000 ekin = 12.9616338661233 | erot = 11.0178947403692 | epot = -74.493803227927 | etot = -50.5142746214345 +881000 ekin = 12.6124700510822 | erot = 11.282814649363 | epot = -74.4095593228675 | etot = -50.5142746224222 +882000 ekin = 12.3012191623517 | erot = 11.4261723469453 | epot = -74.2416661314064 | etot = -50.5142746221094 +883000 ekin = 12.0416845184565 | erot = 11.435283897645 | epot = -73.9912430369525 | etot = -50.5142746208509 +884000 ekin = 11.8474220294963 | erot = 11.3115013061744 | epot = -73.6731979550124 | etot = -50.5142746193416 +885000 ekin = 11.7257363966629 | erot = 11.0668464612728 | epot = -73.3068574761389 | etot = -50.5142746182031 +886000 ekin = 11.6731647858944 | erot = 10.7200648867885 | epot = -72.9075042902928 | etot = -50.5142746176099 +887000 ekin = 11.6753437833279 | erot = 10.2941390601762 | epot = -72.4837574607534 | etot = -50.5142746172493 +888000 ekin = 11.7114868674011 | erot = 9.81567994928461 | epot = -72.0414414333127 | etot = -50.5142746166269 +889000 ekin = 11.7608194291219 | erot = 9.31484227783354 | epot = -71.5899363224281 | etot = -50.5142746154726 +890000 ekin = 11.8074394677777 | erot = 8.82394323461783 | epot = -71.1456573163298 | etot = -50.5142746139343 +891000 ekin = 11.8416000935628 | erot = 8.37408459367654 | epot = -70.7299592997222 | etot = -50.5142746124829 +892000 ekin = 11.8578157118592 | erot = 7.99071522456406 | epot = -70.36280554804 | etot = -50.5142746116167 +893000 ekin = 11.8517025878141 | erot = 7.68991980292158 | epot = -70.0558970023627 | etot = -50.514274611627 +894000 ekin = 11.8175069852831 | erot = 7.47687356813375 | epot = -69.8086551659111 | etot = -50.5142746124943 +895000 ekin = 11.7474082014793 | erot = 7.34687884502009 | epot = -69.608561660426 | etot = -50.5142746139266 +896000 ekin = 11.6337519150781 | erot = 7.28921963444749 | epot = -69.4372461644614 | etot = -50.5142746149358 +897000 ekin = 11.472356994567 | erot = 7.29106570298609 | epot = -69.2776973137387 | etot = -50.5142746161856 +898000 ekin = 11.2610645581376 | erot = 7.33791947976118 | epot = -69.1132586561008 | etot = -50.514274618202 +899000 ekin = 10.9996054556735 | erot = 7.41455173571792 | epot = -68.9284318100301 | etot = -50.5142746186387 +900000 ekin = 10.6922844699407 | erot = 7.50755561904315 | epot = -68.7141147070732 | etot = -50.5142746180894 +901000 ekin = 10.35349883072 | erot = 7.60938036319051 | epot = -68.4771538113222 | etot = -50.5142746174117 +902000 ekin = 9.99993129220852 | erot = 7.71616133838586 | epot = -68.230367246768 | etot = -50.5142746161736 +903000 ekin = 9.65023529508671 | erot = 7.82867685331976 | epot = -67.993186763613 | etot = -50.5142746152065 +904000 ekin = 9.31666090716459 | erot = 7.95055248579698 | epot = -67.7814880061039 | etot = -50.5142746131423 +905000 ekin = 9.0151678621596 | erot = 8.09317176469393 | epot = -67.6226142378532 | etot = -50.5142746109997 +906000 ekin = 8.76163371707794 | erot = 8.2719343604388 | epot = -67.5478426867262 | etot = -50.5142746092094 +907000 ekin = 8.56717238120394 | erot = 8.50112591573178 | epot = -67.5825729050883 | etot = -50.5142746081525 +908000 ekin = 8.43684994935758 | erot = 8.78986433043559 | epot = -67.7409888878113 | etot = -50.5142746080181 +909000 ekin = 8.36965149841051 | erot = 9.13947702237007 | epot = -68.023403129548 | etot = -50.5142746087674 +910000 ekin = 8.35959079236633 | erot = 9.54304734377732 | epot = -68.4169127463195 | etot = -50.5142746101759 +911000 ekin = 8.39748118919755 | erot = 9.98695611158263 | epot = -68.8987119127118 | etot = -50.5142746119316 +912000 ekin = 8.47277548197648 | erot = 10.4536385185282 | epot = -69.4406886142433 | etot = -50.5142746137387 +913000 ekin = 8.57499585907974 | erot = 10.9245819662903 | epot = -70.0138524407615 | etot = -50.5142746153915 +914000 ekin = 8.69450482131378 | erot = 11.3827140797361 | epot = -70.5914935178566 | etot = -50.5142746168067 +915000 ekin = 8.82261764862321 | erot = 11.8136624664793 | epot = -71.1505547331184 | etot = -50.5142746180158 +916000 ekin = 8.95125831589976 | erot = 12.2058133556082 | epot = -71.6713462906221 | etot = -50.5142746191141 +917000 ekin = 9.07247170867912 | erot = 12.5495353190533 | epot = -72.1362816479271 | etot = -50.5142746201948 +918000 ekin = 9.17798133023756 | erot = 12.8359656974201 | epot = -72.5282216495854 | etot = -50.5142746219277 +919000 ekin = 9.25795352546051 | erot = 13.0545632678408 | epot = -72.8267914162994 | etot = -50.5142746229981 +920000 ekin = 9.30352764338632 | erot = 13.1980045147827 | epot = -73.0158067819257 | etot = -50.5142746237567 +921000 ekin = 9.30791573962823 | erot = 13.2627586618328 | epot = -73.0849490254401 | etot = -50.514274623979 +922000 ekin = 9.26738318948614 | erot = 13.2504193014238 | epot = -73.032077114381 | etot = -50.5142746234711 +923000 ekin = 9.18225083008032 | erot = 13.1693406239091 | epot = -72.8658660761382 | etot = -50.5142746221487 +924000 ekin = 9.05737763949209 | erot = 13.0352596729487 | epot = -72.6069119325172 | etot = -50.5142746200764 +925000 ekin = 8.9019737971623 | erot = 12.8704449082219 | epot = -72.2866933228554 | etot = -50.5142746174712 +926000 ekin = 8.72875558940198 | erot = 12.7013413967699 | epot = -71.9443716008292 | etot = -50.5142746146573 +927000 ekin = 8.55261219797572 | erot = 12.5551881314088 | epot = -71.6220749413678 | etot = -50.5142746119833 +928000 ekin = 8.38906191378869 | erot = 12.4564414993112 | epot = -71.3597780228518 | etot = -50.5142746097519 +929000 ekin = 8.25278751339911 | erot = 12.4238691104623 | epot = -71.1909312320144 | etot = -50.514274608153 +930000 ekin = 8.15644947625578 | erot = 12.4688675851981 | epot = -71.1395916687183 | etot = -50.5142746072644 +931000 ekin = 8.10980872696185 | erot = 12.5950716572825 | epot = -71.2191549913328 | etot = -50.5142746070885 +932000 ekin = 8.11905369607804 | erot = 12.798887909906 | epot = -71.4322162135849 | etot = -50.5142746076009 +933000 ekin = 8.18618804315994 | erot = 13.0703703777546 | epot = -71.7708330297116 | etot = -50.5142746087971 +934000 ekin = 8.30844961717604 | erot = 13.3939295435153 | epot = -72.2166537713761 | etot = -50.5142746106847 +935000 ekin = 8.47804287614392 | erot = 13.7488706059568 | epot = -72.7411880950829 | etot = -50.5142746129822 +936000 ekin = 8.68285566577444 | erot = 14.1118670755527 | epot = -73.3089973575654 | etot = -50.5142746162383 +937000 ekin = 8.90506344747224 | erot = 14.4532746108157 | epot = -73.8726126780738 | etot = -50.5142746197859 +938000 ekin = 9.12528575776321 | erot = 14.7395572148671 | epot = -74.3791175957916 | etot = -50.5142746231613 +939000 ekin = 9.32644769073843 | erot = 14.9376224441143 | epot = -74.7783447607136 | etot = -50.5142746258609 +940000 ekin = 9.49679607415025 | erot = 15.0191372957794 | epot = -75.0302079974043 | etot = -50.5142746274746 +941000 ekin = 9.63181347023634 | erot = 14.9646422015579 | epot = -75.1107302995734 | etot = -50.5142746277791 +942000 ekin = 9.7345970246142 | erot = 14.7665169184874 | epot = -75.0153885698704 | etot = -50.5142746267687 +943000 ekin = 9.81477003771735 | erot = 14.4302129134903 | epot = -74.7592575758434 | etot = -50.5142746246357 +944000 ekin = 9.88637843640376 | erot = 13.9736039565668 | epot = -74.3742570146764 | etot = -50.5142746217059 +945000 ekin = 9.96538785515584 | erot = 13.4246663205069 | epot = -73.904328794037 | etot = -50.5142746183743 +946000 ekin = 10.0624285977662 | erot = 12.8170998514953 | epot = -73.3938030653477 | etot = -50.5142746160863 +947000 ekin = 10.1824129637518 | erot = 12.1848373687087 | epot = -72.8815249460169 | etot = -50.5142746135564 +948000 ekin = 10.3307952063298 | erot = 11.5602780907907 | epot = -72.4053479087765 | etot = -50.5142746116561 +949000 ekin = 10.5091608692846 | erot = 10.9707033403524 | epot = -71.9941388200363 | etot = -50.5142746103993 +950000 ekin = 10.7157185619705 | erot = 10.436392829731 | epot = -71.6663860014586 | etot = -50.5142746097572 +951000 ekin = 10.9461026016796 | erot = 9.97090696794874 | epot = -71.4312841792187 | etot = -50.5142746095904 +952000 ekin = 11.1944034263847 | erot = 9.58208330477752 | epot = -71.2907613408679 | etot = -50.5142746097057 +953000 ekin = 11.4542745285081 | erot = 9.27371614288968 | epot = -71.2422652813336 | etot = -50.5142746099358 +954000 ekin = 11.7197914421063 | erot = 9.04716566656764 | epot = -71.2812317188749 | etot = -50.5142746102009 +955000 ekin = 11.985807578237 | erot = 8.90221043238509 | epot = -71.4022926211614 | etot = -50.5142746105393 +956000 ekin = 12.2477526012259 | erot = 8.83681504684861 | epot = -71.5988422591496 | etot = -50.5142746110751 +957000 ekin = 12.5001620855863 | erot = 8.84602022701713 | epot = -71.8604569247853 | etot = -50.5142746121818 +958000 ekin = 12.7364419158141 | erot = 8.92025316556045 | epot = -72.1709696949275 | etot = -50.5142746135529 +959000 ekin = 12.9499558171104 | erot = 9.04468571433305 | epot = -72.5089161466905 | etot = -50.514274615247 +960000 ekin = 13.1339945045842 | erot = 9.20006474951547 | epot = -72.8483338711111 | etot = -50.5142746170115 +961000 ekin = 13.2830442059634 | erot = 9.36494740346933 | epot = -73.1622662279336 | etot = -50.5142746185009 +962000 ekin = 13.3943598106719 | erot = 9.51904370684229 | epot = -73.4276781368892 | etot = -50.514274619375 +963000 ekin = 13.4693004785333 | erot = 9.6466908834904 | epot = -73.6302659815043 | etot = -50.5142746194805 +964000 ekin = 13.5138667495702 | erot = 9.73885319426343 | epot = -73.7669945625517 | etot = -50.5142746187181 +965000 ekin = 13.5381869822929 | erot = 9.79431086345277 | epot = -73.8467724630306 | etot = -50.514274617285 +966000 ekin = 13.5561247348925 | erot = 9.81745627086625 | epot = -73.8878556215536 | etot = -50.5142746157949 +967000 ekin = 13.5791884002218 | erot = 9.81700827652725 | epot = -73.9104712911705 | etot = -50.5142746144214 +968000 ekin = 13.6156774161998 | erot = 9.80283527457497 | epot = -73.9327873043165 | etot = -50.5142746135418 +969000 ekin = 13.6696213239404 | erot = 9.78235769607308 | epot = -73.9662536334078 | etot = -50.5142746133943 +970000 ekin = 13.7395769125834 | erot = 9.75809430136155 | epot = -74.0119458280989 | etot = -50.514274614154 +971000 ekin = 13.8188233688189 | erot = 9.72517183373113 | epot = -74.0582698180677 | etot = -50.5142746155177 +972000 ekin = 13.8945737117847 | erot = 9.67630144621188 | epot = -74.0851497751246 | etot = -50.514274617128 +973000 ekin = 13.9510636746107 | erot = 9.60403058377153 | epot = -74.0693688769437 | etot = -50.5142746185615 +974000 ekin = 13.9725505850026 | erot = 9.50361383005942 | epot = -73.990439034536 | etot = -50.514274619474 +975000 ekin = 13.9459468249009 | erot = 9.37533024549605 | epot = -73.8355516900994 | etot = -50.5142746197025 +976000 ekin = 13.8626234187874 | erot = 9.22504260860028 | epot = -73.6019406466906 | etot = -50.514274619303 +977000 ekin = 13.7190808966933 | erot = 9.06288466716476 | epot = -73.2962401823334 | etot = -50.5142746184753 +978000 ekin = 13.5166571665429 | erot = 8.90088911562056 | epot = -72.9318208995972 | etot = -50.5142746174337 +979000 ekin = 13.2607650056573 | erot = 8.75083051915402 | epot = -72.5258701411063 | etot = -50.5142746162949 +980000 ekin = 12.9601438447104 | erot = 8.62327601862834 | epot = -72.0976944783913 | etot = -50.5142746150525 +981000 ekin = 12.6263377401163 | erot = 8.52805592036694 | epot = -71.6686682741084 | etot = -50.5142746136252 +982000 ekin = 12.2732923453016 | erot = 8.47560645870777 | epot = -71.2631734159473 | etot = -50.5142746119379 +983000 ekin = 11.9168085654428 | erot = 8.47829635029741 | epot = -70.9093795257357 | etot = -50.5142746099954 +984000 ekin = 11.5736514704685 | erot = 8.55096975128897 | epot = -70.6388958296694 | etot = -50.5142746079119 +985000 ekin = 11.260336157805 | erot = 8.7102581792731 | epot = -70.4848689429876 | etot = -50.5142746059095 +986000 ekin = 10.9917013457341 | erot = 8.97258068370089 | epot = -70.4785566337324 | etot = -50.5142746042974 +987000 ekin = 10.7795065325224 | erot = 9.35090018037428 | epot = -70.6446813163389 | etot = -50.5142746034422 +988000 ekin = 10.6312152805991 | erot = 9.85057203707997 | epot = -70.9960619213865 | etot = -50.5142746037075 +989000 ekin = 10.5490976147615 | erot = 10.4650086574291 | epot = -71.5283808775621 | etot = -50.5142746053715 +990000 ekin = 10.5298658629642 | erot = 11.172318985671 | epot = -72.216459457117 | etot = -50.5142746084818 +991000 ekin = 10.5651233193796 | erot = 11.9345717218314 | epot = -73.0139696539284 | etot = -50.5142746127174 +992000 ekin = 10.6428905939733 | erot = 12.7012555801191 | epot = -73.8584207914381 | etot = -50.5142746173457 +993000 ekin = 10.7501909020635 | erot = 13.4173760270567 | epot = -74.6818415505024 | etot = -50.5142746213823 +994000 ekin = 10.8760849479378 | erot = 14.034452679583 | epot = -75.4248122514733 | etot = -50.5142746239525 +995000 ekin = 11.014003549658 | erot = 14.5205029285366 | epot = -76.0487811028824 | etot = -50.5142746246879 +996000 ekin = 11.1622832137205 | erot = 14.8647830970565 | epot = -76.5413409346542 | etot = -50.5142746238772 +997000 ekin = 11.3226561298868 | erot = 15.0754558509346 | epot = -76.9123866030921 | etot = -50.5142746222707 +998000 ekin = 11.4975426711617 | erot = 15.1719516024432 | epot = -77.1837688942903 | etot = -50.5142746206854 +999000 ekin = 11.6875167360703 | erot = 15.1760730283588 | epot = -77.3778643840911 | etot = -50.5142746196621 +1000000 ekin = 11.8899772625222 | erot = 15.1055556567953 | epot = -77.5098075386556 | etot = -50.5142746193381 + 1000000 443.20455 -80.663303 3.1534956 -65.61983 -0.0074359672 39304000 +Loop time of 11.0539 on 1 procs for 1000000 steps with 10 atoms + +Performance: 133.346 ns/day, 0.180 hours/ns, 90466.136 timesteps/s, 904.661 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.8106 | 8.8106 | 8.8106 | 0.0 | 79.71 +Bond | 0.45112 | 0.45112 | 0.45112 | 0.0 | 4.08 +Neigh | 0.005589 | 0.005589 | 0.005589 | 0.0 | 0.05 +Comm | 0.24664 | 0.24664 | 0.24664 | 0.0 | 2.23 +Output | 0.12442 | 0.12442 | 0.12442 | 0.0 | 1.13 +Modify | 1.1263 | 1.1263 | 1.1263 | 0.0 | 10.19 +Other | | 0.2892 | | | 2.62 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 1.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..9a582267b8 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1118 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxdna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.64003240988628 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.9029330618621 | etot = -50.5142754103311 +Per MPI rank memory allocation (min/avg/max) = 7.451 | 7.452 | 7.453 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.289462 6.3865285 -67.29606 -0.044626926 39304000 +1000 ekin = 6.41540831684956 | erot = 17.3249788985168 | epot = -74.2546626270297 | etot = -50.5142754116634 +2000 ekin = 6.27991122577835 | erot = 17.8454504610745 | epot = -74.6396371002369 | etot = -50.514275413384 +3000 ekin = 6.20398291945338 | erot = 18.3140766039219 | epot = -75.0323349385591 | etot = -50.5142754151838 +4000 ekin = 6.18636199767566 | erot = 18.7040547099769 | epot = -75.4046921244024 | etot = -50.5142754167498 +5000 ekin = 6.22215732158458 | erot = 18.9942188143056 | epot = -75.7306515537709 | etot = -50.5142754178807 +6000 ekin = 6.30420734178858 | erot = 19.1708709879918 | epot = -75.9893537482967 | etot = -50.5142754185163 +7000 ekin = 6.4241349103898 | erot = 19.2280244216477 | epot = -76.1664347507275 | etot = -50.51427541869 +8000 ekin = 6.57305019042805 | erot = 19.1666743693583 | epot = -76.2539999782602 | etot = -50.5142754184739 +9000 ekin = 6.74208660925288 | erot = 18.9937209190121 | epot = -76.250082946157 | etot = -50.514275417892 +10000 ekin = 6.92290866428223 | erot = 18.7212338885033 | epot = -76.1584179697745 | etot = -50.514275416989 +11000 ekin = 7.10814925172364 | erot = 18.3654806858375 | epot = -75.9879053534118 | etot = -50.5142754158506 +12000 ekin = 7.29164020767367 | erot = 17.9454168333354 | epot = -75.7513324556475 | etot = -50.5142754146384 +13000 ekin = 7.46835372796753 | erot = 17.4806722087765 | epot = -75.463301350236 | etot = -50.514275413492 +14000 ekin = 7.63410684865866 | erot = 16.9894852695674 | epot = -75.1378675308065 | etot = -50.5142754125804 +15000 ekin = 7.78518315371966 | erot = 16.4873283506083 | epot = -74.7867869161468 | etot = -50.5142754118188 +16000 ekin = 7.9180489561805 | erot = 15.9866370289743 | epot = -74.4189613960958 | etot = -50.514275410941 +17000 ekin = 8.02929115913949 | erot = 15.4954883395909 | epot = -74.0390549098709 | etot = -50.5142754111405 +18000 ekin = 8.11580274929282 | erot = 15.016179514802 | epot = -73.646257675632 | etot = -50.5142754115371 +19000 ekin = 8.17521064581969 | erot = 14.5455007220264 | epot = -73.2349867798163 | etot = -50.5142754119702 +20000 ekin = 8.20646553317788 | erot = 14.0791106720693 | epot = -72.7998516175191 | etot = -50.5142754122719 +21000 ekin = 8.210504997477 | erot = 13.6133776866129 | epot = -72.3381580963801 | etot = -50.5142754122902 +22000 ekin = 8.19089628972989 | erot = 13.1469621627642 | epot = -71.8521338644047 | etot = -50.5142754119106 +23000 ekin = 8.15436625402569 | erot = 12.6819076192472 | epot = -71.3505492843443 | etot = -50.5142754110714 +24000 ekin = 8.11112226003192 | erot = 12.2241028664329 | epot = -70.849500536239 | etot = -50.5142754097742 +25000 ekin = 8.0748389856222 | erot = 11.7830774890271 | epot = -70.3721918827457 | etot = -50.5142754080964 +26000 ekin = 8.06214574493372 | erot = 11.3711691532405 | epot = -69.9475903043491 | etot = -50.5142754061749 +27000 ekin = 8.09157304392403 | erot = 11.0021655564051 | epot = -69.6080140045727 | etot = -50.5142754042436 +28000 ekin = 8.1816091552257 | erot = 10.6895124998223 | epot = -69.3853970576618 | etot = -50.5142754026138 +29000 ekin = 8.34799192749725 | erot = 10.4442109367346 | epot = -69.306478265872 | etot = -50.5142754016401 +30000 ekin = 8.60050901552075 | erot = 10.2725968652597 | epot = -69.3873812824487 | etot = -50.5142754016683 +31000 ekin = 8.93993736466309 | erot = 10.1743202831913 | epot = -69.6285330507847 | etot = -50.5142754029304 +32000 ekin = 9.35601638498826 | erot = 10.1409979548438 | epot = -70.0112897452869 | etot = -50.5142754054548 +33000 ekin = 9.82730889560409 | erot = 10.1573088046849 | epot = -70.4988931092342 | etot = -50.5142754089452 +34000 ekin = 10.3233617248876 | erot = 10.201770188909 | epot = -71.0394073268399 | etot = -50.5142754130433 +35000 ekin = 10.809056119043 | erot = 10.2472649264777 | epot = -71.5705964624701 | etot = -50.5142754169493 +36000 ekin = 11.249914122838 | erot = 10.2681203532659 | epot = -72.0323098961308 | etot = -50.5142754200268 +37000 ekin = 11.6169651147158 | erot = 10.244630362473 | epot = -72.3758708990405 | etot = -50.5142754218516 +38000 ekin = 11.8900149081463 | erot = 10.1661461993865 | epot = -72.5704365298436 | etot = -50.5142754223108 +39000 ekin = 12.0587831385564 | erot = 10.0319213337585 | epot = -72.6049798938924 | etot = -50.5142754215774 +40000 ekin = 12.1221423965446 | erot = 9.84972970547109 | epot = -72.4861475220151 | etot = -50.5142754199994 +41000 ekin = 12.0861841074643 | erot = 9.6330625802473 | epot = -72.2335221056765 | etot = -50.5142754179649 +42000 ekin = 11.9619003024196 | erot = 9.39799829870681 | epot = -71.8741740169304 | etot = -50.514275415804 +43000 ekin = 11.7630285569638 | erot = 9.16060997815271 | epot = -71.4379139488624 | etot = -50.5142754137459 +44000 ekin = 11.5042972043481 | erot = 8.93525280143089 | epot = -70.9538254179095 | etot = -50.5142754121305 +45000 ekin = 11.2001042846024 | erot = 8.73270158680058 | epot = -70.4470812820302 | etot = -50.5142754106272 +46000 ekin = 10.8635866168478 | erot = 8.56191440586752 | epot = -69.9397764321244 | etot = -50.5142754094091 +47000 ekin = 10.506042654143 | erot = 8.43032536515512 | epot = -69.4506434277693 | etot = -50.5142754084712 +48000 ekin = 10.1367333285096 | erot = 8.34379512278126 | epot = -68.9948038590512 | etot = -50.5142754077604 +49000 ekin = 9.76306209921903 | erot = 8.30714647396204 | epot = -68.5844839803861 | etot = -50.5142754072051 +50000 ekin = 9.39110096123079 | erot = 8.32465746225152 | epot = -68.2300338302012 | etot = -50.5142754067189 +51000 ekin = 9.02637094808705 | erot = 8.40044977380951 | epot = -67.9410961281186 | etot = -50.5142754062221 +52000 ekin = 8.67472960831569 | erot = 8.53870234353558 | epot = -67.7277073575016 | etot = -50.5142754056503 +53000 ekin = 8.34318047181608 | erot = 8.74362113488822 | epot = -67.6010770116717 | etot = -50.5142754049674 +54000 ekin = 8.04040850085723 | erot = 9.01907630543207 | epot = -67.5737602105477 | etot = -50.5142754042584 +55000 ekin = 7.77685567444806 | erot = 9.36744157045945 | epot = -67.6585726485249 | etot = -50.5142754036174 +56000 ekin = 7.56421834771092 | erot = 9.78833936441787 | epot = -67.8668331153491 | etot = -50.5142754032203 +57000 ekin = 7.41438670676051 | erot = 10.2770459211361 | epot = -68.2057080311531 | etot = -50.5142754032564 +58000 ekin = 7.33802624874281 | erot = 10.8230821587548 | epot = -68.6753838113668 | etot = -50.5142754038692 +59000 ekin = 7.34316098271645 | erot = 11.4095663141997 | epot = -69.2670027020111 | etot = -50.514275405095 +60000 ekin = 7.4341300075388 | erot = 12.0137183042255 | epot = -69.9621237186179 | etot = -50.5142754068536 +61000 ekin = 7.61111888193163 | erot = 12.6084567926317 | epot = -70.7338510836134 | etot = -50.5142754090501 +62000 ekin = 7.87021275187741 | erot = 13.1643184159405 | epot = -71.5488065791708 | etot = -50.5142754113529 +63000 ekin = 8.20369524488242 | erot = 13.6538505067931 | epot = -72.3718211650938 | etot = -50.5142754134183 +64000 ekin = 8.60031282923891 | erot = 14.0539021280599 | epot = -73.1684903728601 | etot = -50.5142754155613 +65000 ekin = 9.04632694082953 | erot = 14.3452399471035 | epot = -73.9058423052434 | etot = -50.5142754173104 +66000 ekin = 9.52633841545675 | erot = 14.5163977172627 | epot = -74.5570115512606 | etot = -50.5142754185412 +67000 ekin = 10.0239662909343 | erot = 14.5650853618121 | epot = -75.1033270719445 | etot = -50.5142754191981 +68000 ekin = 10.522376965109 | erot = 14.4984989976628 | epot = -75.5351513820892 | etot = -50.5142754193175 +69000 ekin = 11.0045882552163 | erot = 14.3324567229673 | epot = -75.8513203972085 | etot = -50.5142754190249 +70000 ekin = 11.4535533147697 | erot = 14.0893789066283 | epot = -76.0572076399118 | etot = -50.5142754185137 +71000 ekin = 11.8521538801888 | erot = 13.7954213090599 | epot = -76.1618506069774 | etot = -50.5142754177287 +72000 ekin = 12.1833321321126 | erot = 13.477970603226 | epot = -76.1755781528756 | etot = -50.514275417537 +73000 ekin = 12.4276815038076 | erot = 13.1602120049098 | epot = -76.1021689263877 | etot = -50.5142754176703 +74000 ekin = 12.5675503165858 | erot = 12.8593249179885 | epot = -75.9411506526192 | etot = -50.5142754180449 +75000 ekin = 12.5880722472028 | erot = 12.5864734132395 | epot = -75.6888210788983 | etot = -50.514275418456 +76000 ekin = 12.4791879307471 | erot = 12.3474886698862 | epot = -75.34095201925 | etot = -50.5142754186168 +77000 ekin = 12.2380594263604 | erot = 12.144566415658 | epot = -74.8969012602677 | etot = -50.5142754182493 +78000 ekin = 11.8710909455364 | erot = 11.9782430722432 | epot = -74.3636094349585 | etot = -50.5142754171789 +79000 ekin = 11.3949317822826 | erot = 11.84887925342 | epot = -73.7580864511053 | etot = -50.5142754154027 +80000 ekin = 10.8360121848374 | erot = 11.7571641077332 | epot = -73.1074517056643 | etot = -50.5142754130937 +81000 ekin = 10.2285029505798 | erot = 11.7036410573964 | epot = -72.4464194185294 | etot = -50.5142754105532 +82000 ekin = 9.61095186500213 | erot = 11.6876732074566 | epot = -71.8129004805938 | etot = -50.5142754081351 +83000 ekin = 9.02210953811349 | erot = 11.7064078446962 | epot = -71.242792788983 | etot = -50.5142754061733 +84000 ekin = 8.49658156957016 | erot = 11.7541576431601 | epot = -70.7650146176605 | etot = -50.5142754049302 +85000 ekin = 8.06096889575964 | erot = 11.8223883028468 | epot = -70.3976326031568 | etot = -50.5142754045504 +86000 ekin = 7.73111762512716 | erot = 11.9003213122135 | epot = -70.1457143423862 | etot = -50.5142754050455 +87000 ekin = 7.51095945896828 | erot = 11.9760199352957 | epot = -70.0012548008799 | etot = -50.514275406616 +88000 ekin = 7.39125161739554 | erot = 12.0367692288882 | epot = -69.9422962547364 | etot = -50.5142754084527 +89000 ekin = 7.35291960067921 | erot = 12.0715131146574 | epot = -69.9387081257094 | etot = -50.5142754103727 +90000 ekin = 7.3729215274092 | erot = 12.0742094418155 | epot = -69.961406381238 | etot = -50.5142754120133 +91000 ekin = 7.4267722576974 | erot = 12.0445134023044 | epot = -69.9855610731056 | etot = -50.5142754131038 +92000 ekin = 7.49195579980787 | erot = 11.9883651963209 | epot = -69.9945964096583 | etot = -50.5142754135295 +93000 ekin = 7.5503081081974 | erot = 11.9173535388122 | epot = -69.9819370603462 | etot = -50.5142754133367 +94000 ekin = 7.58924049100697 | erot = 11.8468330690197 | epot = -69.9503489726999 | etot = -50.5142754126733 +95000 ekin = 7.60200252044838 | erot = 11.7936183338064 | epot = -69.9098962660036 | etot = -50.5142754117489 +96000 ekin = 7.58730388646369 | erot = 11.77323103503 | epot = -69.8748103322621 | etot = -50.5142754107683 +97000 ekin = 7.54854000456031 | erot = 11.7975124404608 | epot = -69.8603278549306 | etot = -50.5142754099095 +98000 ekin = 7.49272694028264 | erot = 11.872919668758 | epot = -69.87992201836 | etot = -50.5142754093194 +99000 ekin = 7.42914947570204 | erot = 11.9995813313717 | epot = -69.9430062161896 | etot = -50.5142754091159 +100000 ekin = 7.36773967938537 | erot = 12.1710710801644 | epot = -70.053086168939 | etot = -50.5142754093892 +101000 ekin = 7.3173239708405 | erot = 12.3748173436283 | epot = -70.2064167246514 | etot = -50.5142754101825 +102000 ekin = 7.2840363832501 | erot = 12.593109795725 | epot = -70.3914215904381 | etot = -50.514275411463 +103000 ekin = 7.27028672218553 | erot = 12.8047065613068 | epot = -70.5892686965911 | etot = -50.5142754130988 +104000 ekin = 7.27461582345199 | erot = 12.9870305824868 | epot = -70.7759218207938 | etot = -50.5142754148549 +105000 ekin = 7.29256428498991 | erot = 13.1188507799835 | epot = -70.9256904813974 | etot = -50.514275416424 +106000 ekin = 7.31837884124412 | erot = 13.183170708698 | epot = -71.0158249674247 | etot = -50.5142754174826 +107000 ekin = 7.3471237151123 | erot = 13.169898927461 | epot = -71.0312980603379 | etot = -50.5142754177645 +108000 ekin = 7.37665826766646 | erot = 13.0778272245807 | epot = -70.9687609093646 | etot = -50.5142754171175 +109000 ekin = 7.40901890869153 | erot = 12.9155349189492 | epot = -70.8388292431735 | etot = -50.5142754155327 +110000 ekin = 7.45094132862704 | erot = 12.7010355373246 | epot = -70.6662522790932 | etot = -50.5142754131415 +111000 ekin = 7.51347081219303 | erot = 12.4602014961901 | epot = -70.4879477185801 | etot = -50.5142754101971 +112000 ekin = 7.61074849763162 | erot = 12.2241598717142 | epot = -70.3491837763871 | etot = -50.5142754070413 +113000 ekin = 7.75811427376732 | erot = 12.0259242572136 | epot = -70.2983139350622 | etot = -50.5142754040813 +114000 ekin = 7.96968357180692 | erot = 11.8965473949297 | epot = -70.3805063684924 | etot = -50.5142754017558 +115000 ekin = 8.25649742679491 | erot = 11.8610413387419 | epot = -70.6318141648425 | etot = -50.5142753993057 +116000 ekin = 8.62901108799855 | erot = 11.9338020389727 | epot = -71.077088526737 | etot = -50.5142753997658 +117000 ekin = 9.07979306129298 | erot = 12.1168310649588 | epot = -71.7108995279887 | etot = -50.5142754017369 +118000 ekin = 9.58966909202019 | erot = 12.3984864178243 | epot = -72.5024309149993 | etot = -50.5142754051548 +119000 ekin = 10.1306989356931 | erot = 12.7538188996423 | epot = -73.3987932450655 | etot = -50.5142754097302 +120000 ekin = 10.6681502559759 | erot = 13.1469968867666 | epot = -74.3294225577248 | etot = -50.5142754149823 +121000 ekin = 11.1636445520065 | erot = 13.535473044617 | epot = -75.2133930169258 | etot = -50.5142754203023 +122000 ekin = 11.5789797549587 | erot = 13.8753321908118 | epot = -75.9685873708276 | etot = -50.5142754250571 +123000 ekin = 11.8800282928175 | erot = 14.1269962436829 | epot = -76.521299965185 | etot = -50.5142754286847 +124000 ekin = 12.040150051494 | erot = 14.2603474738973 | epot = -76.8147729561726 | etot = -50.5142754307813 +125000 ekin = 12.0426917567894 | erot = 14.2584040043201 | epot = -76.8153711922698 | etot = -50.5142754311602 +126000 ekin = 11.8823151169307 | erot = 14.1189492121665 | epot = -76.5155397589617 | etot = -50.5142754298644 +127000 ekin = 11.5650853952459 | erot = 13.8539357927778 | epot = -75.9332966151645 | etot = -50.5142754271407 +128000 ekin = 11.1074426377014 | erot = 13.4869506143891 | epot = -75.1086686754623 | etot = -50.5142754233718 +129000 ekin = 10.5343384717438 | erot = 13.0494015453618 | epot = -74.0980154361011 | etot = -50.5142754189956 +130000 ekin = 9.87690872398553 | erot = 12.576259576003 | epot = -72.9674437144188 | etot = -50.5142754144302 +131000 ekin = 9.17004712473897 | erot = 12.1021279223491 | epot = -71.7864504571086 | etot = -50.5142754100205 +132000 ekin = 8.45013853633907 | erot = 11.6581576779304 | epot = -70.6225716202886 | etot = -50.5142754060192 +133000 ekin = 7.75306702335383 | erot = 11.2700074960012 | epot = -69.5373499219523 | etot = -50.5142754025972 +134000 ekin = 7.11230829825862 | erot = 10.9564870021566 | epot = -68.5830707008209 | etot = -50.5142754004056 +135000 ekin = 6.55612439193876 | erot = 10.7277682649143 | epot = -67.7981680553211 | etot = -50.5142753984681 +136000 ekin = 6.10819187149973 | erot = 10.5892176988539 | epot = -67.211684967683 | etot = -50.5142753973294 +137000 ekin = 5.78608197421766 | erot = 10.5405205028491 | epot = -66.8408778740874 | etot = -50.5142753970207 +138000 ekin = 5.60007006615214 | erot = 10.575791335008 | epot = -66.6901367986829 | etot = -50.5142753975228 +139000 ekin = 5.55268795111655 | erot = 10.6843332994606 | epot = -66.751296649329 | etot = -50.5142753987518 +140000 ekin = 5.63899580381936 | erot = 10.8516980543454 | epot = -67.00496925871 | etot = -50.5142754005452 +141000 ekin = 5.84764919447641 | erot = 11.0611136462022 | epot = -67.4230382433494 | etot = -50.5142754026708 +142000 ekin = 6.16264005598841 | erot = 11.2952393652931 | epot = -67.9721548261423 | etot = -50.5142754048608 +143000 ekin = 6.56539680065064 | erot = 11.5380449116312 | epot = -68.6177171191527 | etot = -50.5142754068709 +144000 ekin = 7.03681705533687 | erot = 11.7764583665001 | epot = -69.3275508303693 | etot = -50.5142754085323 +145000 ekin = 7.55883117515936 | erot = 12.0018872087092 | epot = -70.074993793568 | etot = -50.5142754096994 +146000 ekin = 8.11525467293437 | erot = 12.2097777634791 | epot = -70.8393078470414 | etot = -50.5142754106279 +147000 ekin = 8.69187535303815 | erot = 12.3979831782877 | epot = -71.604133942692 | etot = -50.5142754113661 +148000 ekin = 9.27596343938009 | erot = 12.5659623821079 | epot = -72.3562012335829 | etot = -50.5142754120949 +149000 ekin = 9.85549786713835 | erot = 12.7129927814329 | epot = -73.0827660615442 | etot = -50.5142754129729 +150000 ekin = 10.418396768649 | erot = 12.8366697845745 | epot = -73.769341967324 | etot = -50.5142754141005 +151000 ekin = 10.9519669544071 | erot = 12.9320291475711 | epot = -74.3982715174723 | etot = -50.5142754154942 +152000 ekin = 11.4426825170492 | erot = 12.9914579844155 | epot = -74.9484159185624 | etot = -50.5142754170976 +153000 ekin = 11.876317648688 | erot = 13.0054164817443 | epot = -75.3960095492288 | etot = -50.5142754187965 +154000 ekin = 12.2384007603461 | erot = 12.9636415213673 | epot = -75.7163177021576 | etot = -50.5142754204442 +155000 ekin = 12.5149348410733 | erot = 12.8565997645001 | epot = -75.8858100274551 | etot = -50.5142754218817 +156000 ekin = 12.6933342582482 | erot = 12.6769330808811 | epot = -75.8845427620791 | etot = -50.5142754229498 +157000 ekin = 12.7635394773922 | erot = 12.4207265619602 | epot = -75.6985414628484 | etot = -50.514275423496 +158000 ekin = 12.7192609300225 | erot = 12.0885427176416 | epot = -75.3220790710407 | etot = -50.5142754233766 +159000 ekin = 12.5592455089091 | erot = 11.6862409532771 | epot = -74.7597618846584 | etot = -50.5142754224722 +160000 ekin = 12.288354457994 | erot = 11.2255943810305 | epot = -74.0282242597334 | etot = -50.5142754207088 +161000 ekin = 11.9181388689072 | erot = 10.7246248575609 | epot = -73.1570391445684 | etot = -50.5142754181004 +162000 ekin = 11.4665846354836 | erot = 10.2074983581298 | epot = -72.1883584083817 | etot = -50.5142754147683 +163000 ekin = 10.9568419276688 | erot = 9.70380592719131 | epot = -71.1749232658142 | etot = -50.5142754109541 +164000 ekin = 10.415038281725 | erot = 9.24702033764179 | epot = -70.1763340263581 | etot = -50.5142754069913 +165000 ekin = 9.86757905055464 | erot = 8.87218491764896 | epot = -69.254039371451 | etot = -50.5142754032474 +166000 ekin = 9.33851143760975 | erot = 8.6130347778522 | epot = -68.4658216155254 | etot = -50.5142754000635 +167000 ekin = 8.84748730504085 | erot = 8.49893907243694 | epot = -67.8607017751746 | etot = -50.5142753976968 +168000 ekin = 8.40864571542269 | erot = 8.55215074312135 | epot = -67.4750718548298 | etot = -50.5142753962858 +169000 ekin = 8.03045700864842 | erot = 8.78581375895569 | epot = -67.3305461634548 | etot = -50.5142753958506 +170000 ekin = 7.71636101684918 | erot = 9.20299038162971 | epot = -67.4336267947997 | etot = -50.5142753963208 +171000 ekin = 7.46715080109723 | erot = 9.79683187833268 | epot = -67.77825807604 | etot = -50.5142753966101 +172000 ekin = 7.28585658179886 | erot = 10.5506327822701 | epot = -68.3507647629954 | etot = -50.5142753989265 +173000 ekin = 7.16416011926273 | erot = 11.4382460333911 | epot = -69.1166815543033 | etot = -50.5142754016495 +174000 ekin = 7.09132968419416 | erot = 12.4279054681619 | epot = -70.0335105569907 | etot = -50.5142754046347 +175000 ekin = 7.05634491974703 | erot = 13.4842000875638 | epot = -71.0548204150808 | etot = -50.51427540777 +176000 ekin = 7.04815622786012 | erot = 14.5697180480002 | epot = -72.1321496868147 | etot = -50.5142754109544 +177000 ekin = 7.05589089928332 | erot = 15.6465151520296 | epot = -73.2166814653926 | etot = -50.5142754140797 +178000 ekin = 7.06870996384048 | erot = 16.6778391096179 | epot = -74.2608244904897 | etot = -50.5142754170313 +179000 ekin = 7.07565875636352 | erot = 17.6303035880064 | epot = -75.2202377640034 | etot = -50.5142754196335 +180000 ekin = 7.06640718471778 | erot = 18.475580236099 | epot = -76.0562628425591 | etot = -50.5142754217424 +181000 ekin = 7.03211004009704 | erot = 19.1916515774748 | epot = -76.7380370407789 | etot = -50.5142754232071 +182000 ekin = 6.96555336524938 | erot = 19.7646727182898 | epot = -77.2445015091219 | etot = -50.5142754255827 +183000 ekin = 6.86135102663214 | erot = 20.1806311279207 | epot = -77.5562575806635 | etot = -50.5142754261107 +184000 ekin = 6.71513119692684 | erot = 20.4321176363584 | epot = -77.6615242591428 | etot = -50.5142754258575 +185000 ekin = 6.52573507255774 | erot = 20.5251927864044 | epot = -77.5652032838376 | etot = -50.5142754248754 +186000 ekin = 6.29640349453609 | erot = 20.4725850987713 | epot = -77.2832640165641 | etot = -50.5142754232567 +187000 ekin = 6.0352483563431 | erot = 20.2918463237094 | epot = -76.8413701011687 | etot = -50.5142754211162 +188000 ekin = 5.75534624813142 | erot = 20.003513474993 | epot = -76.2731351417105 | etot = -50.5142754185861 +189000 ekin = 5.47428677235273 | erot = 19.6288299760677 | epot = -75.6173921644552 | etot = -50.5142754160348 +190000 ekin = 5.21304528645338 | erot = 19.1884702895163 | epot = -74.9157909892313 | etot = -50.5142754132617 +191000 ekin = 4.99413978963197 | erot = 18.7029827292113 | epot = -74.2113979294859 | etot = -50.5142754106427 +192000 ekin = 4.83931815322826 | erot = 18.191274780975 | epot = -73.5448683425773 | etot = -50.5142754083741 +193000 ekin = 4.76714699157977 | erot = 17.6700691054177 | epot = -72.9514915036075 | etot = -50.51427540661 +194000 ekin = 4.79094358958925 | erot = 17.1536396953267 | epot = -72.4588586903521 | etot = -50.5142754054362 +195000 ekin = 4.91743571189986 | erot = 16.6538363084239 | epot = -72.0855474251812 | etot = -50.5142754048574 +196000 ekin = 5.1463565099702 | erot = 16.1803427452281 | epot = -71.8409746600068 | etot = -50.5142754048085 +197000 ekin = 5.4709576937409 | erot = 15.741043259991 | epot = -71.7262763589156 | etot = -50.5142754051837 +198000 ekin = 5.87922858422111 | erot = 15.3423400565245 | epot = -71.7358440466092 | etot = -50.5142754058636 +199000 ekin = 6.35549663143683 | erot = 14.9892917891059 | epot = -71.8590638272886 | etot = -50.5142754067459 +200000 ekin = 6.8820758632859 | erot = 14.6855189973232 | epot = -72.081870268366 | etot = -50.514275407757 +201000 ekin = 7.44070643690184 | erot = 14.4329169816303 | epot = -72.3878988273838 | etot = -50.5142754088517 +202000 ekin = 8.01364908712578 | erot = 14.2312922771998 | epot = -72.7592167743313 | etot = -50.5142754100058 +203000 ekin = 8.58441531263517 | erot = 14.0780678440199 | epot = -73.176758567858 | etot = -50.5142754112029 +204000 ekin = 9.13819316347435 | erot = 13.9681780326677 | epot = -73.6206466085633 | etot = -50.5142754124213 +205000 ekin = 9.66205791777544 | erot = 13.8942152360292 | epot = -74.0705485674246 | etot = -50.5142754136199 +206000 ekin = 10.1450467911598 | erot = 13.8468542669147 | epot = -74.5061764728694 | etot = -50.5142754147949 +207000 ekin = 10.5781443228252 | erot = 13.8152589579854 | epot = -74.9076786967007 | etot = -50.5142754158901 +208000 ekin = 10.9541942360374 | erot = 13.7878179109787 | epot = -75.2562875638908 | etot = -50.5142754168747 +209000 ekin = 11.2677463035536 | erot = 13.7528525924388 | epot = -75.5348743137186 | etot = -50.5142754177263 +210000 ekin = 11.5148381182878 | erot = 13.6992490106657 | epot = -75.7283625473805 | etot = -50.5142754184271 +211000 ekin = 11.6927279463145 | erot = 13.617054323805 | epot = -75.8240576890846 | etot = -50.5142754189651 +212000 ekin = 11.7996107409576 | erot = 13.4980938589365 | epot = -75.8119800191655 | etot = -50.5142754192714 +213000 ekin = 11.8343576841856 | erot = 13.3367031669184 | epot = -75.6853362705999 | etot = -50.5142754194959 +214000 ekin = 11.7963237462782 | erot = 13.1291697339432 | epot = -75.4397688997533 | etot = -50.514275419532 +215000 ekin = 11.6852668694912 | erot = 12.874430284688 | epot = -75.0739725735796 | etot = -50.5142754194004 +216000 ekin = 11.5014303659838 | erot = 12.5741401329483 | epot = -74.5898459180426 | etot = -50.5142754191105 +217000 ekin = 11.2458820823737 | erot = 12.2323072888261 | epot = -73.9924647898455 | etot = -50.5142754186458 +218000 ekin = 10.9212463786256 | erot = 11.8549524898054 | epot = -73.2904742863558 | etot = -50.5142754179248 +219000 ekin = 10.532960707104 | erot = 11.4501226259861 | epot = -72.4973587498683 | etot = -50.5142754167781 +220000 ekin = 10.0910611337979 | erot = 11.0285507859445 | epot = -71.6338873347119 | etot = -50.5142754149696 +221000 ekin = 9.61219796243461 | erot = 10.6049025440457 | epot = -70.7313759187632 | etot = -50.5142754122829 +222000 ekin = 9.12115937360566 | erot = 10.1989791085933 | epot = -69.8344138908757 | etot = -50.5142754086768 +223000 ekin = 8.65086680646373 | erot = 9.83578310548002 | epot = -69.0009253163689 | etot = -50.5142754044252 +224000 ekin = 8.23994052341592 | erot = 9.54342912562408 | epot = -68.2976450491949 | etot = -50.5142754001549 +225000 ekin = 7.92770828799823 | erot = 9.34870111081389 | epot = -67.7906847955069 | etot = -50.5142753966948 +226000 ekin = 7.74769423456563 | erot = 9.27124602944927 | epot = -67.5332156588595 | etot = -50.5142753948446 +227000 ekin = 7.72151333456704 | erot = 9.31824720259694 | epot = -67.5540359321235 | etot = -50.5142753949595 +228000 ekin = 7.8550934831219 | erot = 9.4823063677855 | epot = -67.8516752474312 | etot = -50.5142753965238 +229000 ekin = 8.13704792667924 | erot = 9.74526659084824 | epot = -68.3965899178452 | etot = -50.5142754003177 +230000 ekin = 8.54211975827146 | erot = 10.0762112157472 | epot = -69.1326063789155 | etot = -50.5142754048968 +231000 ekin = 9.03730612207804 | erot = 10.4369573689899 | epot = -69.9885389005796 | etot = -50.5142754095116 +232000 ekin = 9.58655681927191 | erot = 10.7906593081327 | epot = -70.8914915409894 | etot = -50.5142754135848 +233000 ekin = 10.1548693407455 | erot = 11.1065562702293 | epot = -71.7757010277636 | etot = -50.5142754167888 +234000 ekin = 10.7108776684946 | erot = 11.3626339427593 | epot = -72.5877870303025 | etot = -50.5142754190486 +235000 ekin = 11.227991529631 | erot = 11.5461467437172 | epot = -73.2884136938095 | etot = -50.5142754204614 +236000 ekin = 11.6845296184684 | erot = 11.6525082369783 | epot = -73.8513132774546 | etot = -50.5142754220079 +237000 ekin = 12.0579257921087 | erot = 11.6840457725785 | epot = -74.256246987397 | etot = -50.5142754227097 +238000 ekin = 12.3279512217304 | erot = 11.6453539329295 | epot = -74.4875805777133 | etot = -50.5142754230534 +239000 ekin = 12.4822356739966 | erot = 11.5417603171798 | epot = -74.5382714141925 | etot = -50.5142754230161 +240000 ekin = 12.5140319304705 | erot = 11.3798400951642 | epot = -74.4081474481376 | etot = -50.5142754225029 +241000 ekin = 12.4234383523719 | erot = 11.1674085806387 | epot = -74.1051223544116 | etot = -50.514275421401 +242000 ekin = 12.2186033883425 | erot = 10.9138071750467 | epot = -73.6466859829904 | etot = -50.5142754196012 +243000 ekin = 11.9165339535847 | erot = 10.6303079140403 | epot = -73.0611172847419 | etot = -50.5142754171169 +244000 ekin = 11.5429037221883 | erot = 10.3301144758677 | epot = -72.3872936120617 | etot = -50.5142754140058 +245000 ekin = 11.1308004491742 | erot = 10.0279651152867 | epot = -71.6730409749902 | etot = -50.5142754105293 +246000 ekin = 10.7178963481095 | erot = 9.73923384809003 | epot = -70.9714056032603 | etot = -50.5142754070608 +247000 ekin = 10.3421796192255 | erot = 9.47853790668733 | epot = -70.3349929299394 | etot = -50.5142754040265 +248000 ekin = 10.0370371760671 | erot = 9.25823648339794 | epot = -69.8095490613008 | etot = -50.5142754018358 +249000 ekin = 9.82809079046689 | erot = 9.08725211025908 | epot = -69.4296183010316 | etot = -50.5142754003056 +250000 ekin = 9.7301811790438 | erot = 8.96958696148604 | epot = -69.2140435411877 | etot = -50.5142754006578 +251000 ekin = 9.73984053867505 | erot = 8.90312708508932 | epot = -69.1572430257791 | etot = -50.5142754020147 +252000 ekin = 9.84186771029651 | erot = 8.88191102821177 | epot = -69.2380541425503 | etot = -50.5142754040421 +253000 ekin = 10.0131035686047 | erot = 8.89763848171037 | epot = -69.4250174566696 | etot = -50.5142754063545 +254000 ekin = 10.2265753155538 | erot = 8.94123900967878 | epot = -69.6820897338543 | etot = -50.5142754086217 +255000 ekin = 10.4552485961449 | erot = 9.00423312864855 | epot = -69.9737571353835 | etot = -50.5142754105901 +256000 ekin = 10.6747348456466 | erot = 9.07982990112379 | epot = -70.2688401589834 | etot = -50.514275412213 +257000 ekin = 10.8646942922507 | erot = 9.16274367319122 | epot = -70.5417133788841 | etot = -50.5142754134422 +258000 ekin = 11.0093996909192 | erot = 9.24945580314207 | epot = -70.7731309083504 | etot = -50.5142754142891 +259000 ekin = 11.0977947702441 | erot = 9.33830301516425 | epot = -70.9503732001606 | etot = -50.5142754147522 +260000 ekin = 11.1234502408098 | erot = 9.42959720860747 | epot = -71.0673228642354 | etot = -50.5142754148182 +261000 ekin = 11.0846553116714 | erot = 9.52592259400152 | epot = -71.1248533201204 | etot = -50.5142754144474 +262000 ekin = 10.984638316139 | erot = 9.63253179681266 | epot = -71.1314455270241 | etot = -50.5142754140724 +263000 ekin = 10.8299323585395 | erot = 9.75337886021491 | epot = -71.0975866314619 | etot = -50.5142754127075 +264000 ekin = 10.6322589076009 | erot = 9.89661561772529 | epot = -71.043149936365 | etot = -50.5142754110388 +265000 ekin = 10.4088137866306 | erot = 10.0729935919341 | epot = -70.9960827876143 | etot = -50.5142754090497 +266000 ekin = 10.1805628465601 | erot = 10.2939584250778 | epot = -70.9887966786993 | etot = -50.5142754070614 +267000 ekin = 9.96994974150393 | erot = 10.5688816981301 | epot = -71.0531068450853 | etot = -50.5142754054513 +268000 ekin = 9.79794557249612 | erot = 10.9022495131634 | epot = -71.2144704902405 | etot = -50.514275404581 +269000 ekin = 9.68133719080967 | erot = 11.2909602515362 | epot = -71.4865728471559 | etot = -50.51427540481 +270000 ekin = 9.62864440995091 | erot = 11.7231927403034 | epot = -71.8661125564593 | etot = -50.514275406205 +271000 ekin = 9.63922421059774 | erot = 12.1783004915323 | epot = -72.3318001107749 | etot = -50.5142754086448 +272000 ekin = 9.70377142417398 | erot = 12.6284925682459 | epot = -72.8465394041799 | etot = -50.51427541176 +273000 ekin = 9.8063511269751 | erot = 13.0424803665411 | epot = -73.3631069085421 | etot = -50.5142754150259 +274000 ekin = 9.92762957285844 | erot = 13.3902097774721 | epot = -73.8321147682193 | etot = -50.5142754178888 +275000 ekin = 10.0484619807246 | erot = 13.6476466829874 | epot = -74.2103840836058 | etot = -50.5142754198938 +276000 ekin = 10.1529836986312 | erot = 13.8005799704977 | epot = -74.4678390899012 | etot = -50.5142754207723 +277000 ekin = 10.2306208739454 | erot = 13.8468297581951 | epot = -74.5917260525716 | etot = -50.5142754204311 +278000 ekin = 10.2768285154679 | erot = 13.7964170571851 | epot = -74.5875209917308 | etot = -50.5142754190778 +279000 ekin = 10.2926887337975 | erot = 13.6696245090783 | epot = -74.4765886598105 | etot = -50.5142754169347 +280000 ekin = 10.2837511614433 | erot = 13.4944463812718 | epot = -74.2924729570549 | etot = -50.5142754143399 +281000 ekin = 10.2584490696337 | erot = 13.3029884943437 | epot = -74.0757129756518 | etot = -50.5142754116744 +282000 ekin = 10.2256707145218 | erot = 13.1261764968024 | epot = -73.8661226217319 | etot = -50.5142754104077 +283000 ekin = 10.1905670824271 | erot = 12.9864505984498 | epot = -73.6912930902104 | etot = -50.5142754093336 +284000 ekin = 10.1551014927832 | erot = 12.8990344595995 | epot = -73.5684113617333 | etot = -50.5142754093506 +285000 ekin = 10.1166174221453 | erot = 12.8680165955296 | epot = -73.4989094281387 | etot = -50.5142754104637 +286000 ekin = 10.0677495873385 | erot = 12.8863469806722 | epot = -73.4683719803649 | etot = -50.5142754123541 +287000 ekin = 9.99824250893113 | erot = 12.9388664872155 | epot = -73.451384410478 | etot = -50.5142754143313 +288000 ekin = 9.89878072361279 | erot = 13.0083713387396 | epot = -73.4214274778747 | etot = -50.5142754155222 +289000 ekin = 9.76588531823301 | erot = 13.0828123958642 | epot = -73.3629731293727 | etot = -50.5142754152755 +290000 ekin = 9.60570842713546 | erot = 13.1602378251788 | epot = -73.2802216658707 | etot = -50.5142754135565 +291000 ekin = 9.43434667886679 | erot = 13.2486965863666 | epot = -73.1973186762433 | etot = -50.5142754110099 +292000 ekin = 9.27394835180298 | erot = 13.3611401460319 | epot = -73.1493639064103 | etot = -50.5142754085754 +293000 ekin = 9.14636730713516 | erot = 13.508296111862 | epot = -73.1689388261846 | etot = -50.5142754071874 +294000 ekin = 9.06768252918386 | erot = 13.6923254511167 | epot = -73.274283387418 | etot = -50.5142754071174 +295000 ekin = 9.04532028964203 | erot = 13.9047980939014 | epot = -73.4643937919253 | etot = -50.5142754083819 +296000 ekin = 9.07685514216932 | erot = 14.1273095688263 | epot = -73.7184401215834 | etot = -50.5142754105878 +297000 ekin = 9.15243484563929 | erot = 14.3349675764924 | epot = -74.0016778353859 | etot = -50.5142754132543 +298000 ekin = 9.25735642260993 | erot = 14.5009144267095 | epot = -74.272546265234 | etot = -50.5142754159145 +299000 ekin = 9.37408501219885 | erot = 14.6008610261479 | epot = -74.4892214566812 | etot = -50.5142754183345 +300000 ekin = 9.48403035595357 | erot = 14.6171008230997 | epot = -74.6154065990458 | etot = -50.5142754199925 +301000 ekin = 9.56941047833026 | erot = 14.5422411099529 | epot = -74.6259270092226 | etot = -50.5142754209395 +302000 ekin = 9.61327914963467 | erot = 14.378723713019 | epot = -74.5062782840107 | etot = -50.5142754213571 +303000 ekin = 9.60019007969869 | erot = 14.1333232517767 | epot = -74.247788754271 | etot = -50.5142754227957 +304000 ekin = 9.51663443757369 | erot = 13.8077649608907 | epot = -73.8386748218732 | etot = -50.5142754234088 +305000 ekin = 9.35052324456569 | erot = 13.4126572581527 | epot = -73.2774559257932 | etot = -50.5142754230748 +306000 ekin = 9.092386148072 | erot = 12.9580617085375 | epot = -72.5647232811115 | etot = -50.514275424502 +307000 ekin = 8.73005981828168 | erot = 12.4440345689812 | epot = -71.6883698129516 | etot = -50.5142754256887 +308000 ekin = 8.25664133386104 | erot = 11.8703174730556 | epot = -70.6412342327938 | etot = -50.5142754258772 +309000 ekin = 7.68019887870488 | erot = 11.2440321634392 | epot = -69.4385064478165 | etot = -50.5142754056724 +310000 ekin = 6.10737245374142 | erot = 10.002228414897 | epot = -66.6238758338137 | etot = -50.5142749651753 +311000 ekin = 6.50516631276161 | erot = 8.43886202715248 | epot = -65.4583031837191 | etot = -50.514274843805 +312000 ekin = 8.70116484241941 | erot = 7.89328716556354 | epot = -67.1087266850217 | etot = -50.5142746770387 +313000 ekin = 8.86124124004463 | erot = 7.60650277386486 | epot = -66.9820187089931 | etot = -50.5142746950836 +314000 ekin = 8.98375855328481 | erot = 7.42590866136671 | epot = -66.9239419073455 | etot = -50.514274692694 +315000 ekin = 9.08224545794751 | erot = 7.35030056649325 | epot = -66.9468207149303 | etot = -50.5142746904895 +316000 ekin = 9.18875804710271 | erot = 7.3745853881851 | epot = -67.0776181243804 | etot = -50.5142746890926 +317000 ekin = 9.33052371804657 | erot = 7.48774538838077 | epot = -67.3325437958086 | etot = -50.5142746893812 +318000 ekin = 9.51917570866743 | erot = 7.66478668187902 | epot = -67.698237081594 | etot = -50.5142746910475 +319000 ekin = 9.75242332648387 | erot = 7.87397921140609 | epot = -68.1406772315323 | etot = -50.5142746936424 +320000 ekin = 10.0191832997486 | erot = 8.08576089652625 | epot = -68.6192188931081 | etot = -50.5142746968332 +321000 ekin = 10.2991596304326 | erot = 8.27181002887399 | epot = -69.0852443594221 | etot = -50.5142747001155 +322000 ekin = 10.5668594668805 | erot = 8.40836857708763 | epot = -69.4895027468579 | etot = -50.5142747028898 +323000 ekin = 10.7967867214542 | erot = 8.47975301094411 | epot = -69.790814435656 | etot = -50.5142747032577 +324000 ekin = 10.9735635054938 | erot = 8.48122286684698 | epot = -69.9690610761778 | etot = -50.5142747038371 +325000 ekin = 11.0878819432239 | erot = 8.41951775675473 | epot = -70.0216744027954 | etot = -50.5142747028168 +326000 ekin = 11.1347107227788 | erot = 8.31335610180601 | epot = -69.9623415249674 | etot = -50.5142747003826 +327000 ekin = 11.1183799650552 | erot = 8.19353318202614 | epot = -69.8261878441104 | etot = -50.5142746970291 +328000 ekin = 11.0497327326504 | erot = 8.09852253416955 | epot = -69.6625299601751 | etot = -50.5142746933551 +329000 ekin = 10.9426003402541 | erot = 8.06872590413947 | epot = -69.5256009343306 | etot = -50.514274689937 +330000 ekin = 10.8106057636499 | erot = 8.14099901902345 | epot = -69.465879469905 | etot = -50.5142746872316 +331000 ekin = 10.6649041616717 | erot = 8.34394296354098 | epot = -69.5231218107424 | etot = -50.5142746855298 +332000 ekin = 10.5130013374487 | erot = 8.69446319291375 | epot = -69.7217392153338 | etot = -50.5142746849714 +333000 ekin = 10.3584993437686 | erot = 9.19578452270885 | epot = -70.068558552037 | etot = -50.5142746855595 +334000 ekin = 10.2015206739134 | erot = 9.83691053813619 | epot = -70.5527058992349 | etot = -50.5142746871853 +335000 ekin = 10.039533591642 | erot = 10.5934602800325 | epot = -71.1472685613235 | etot = -50.5142746896489 +336000 ekin = 9.86837013790453 | erot = 11.4297871185518 | epot = -71.8124319491329 | etot = -50.5142746926766 +337000 ekin = 9.68329052895473 | erot = 12.3021498009615 | epot = -72.4997150262984 | etot = -50.5142746963822 +338000 ekin = 9.47975699832246 | erot = 13.1586156684166 | epot = -73.1526473662513 | etot = -50.5142746995123 +339000 ekin = 9.25386163521108 | erot = 13.9501138811546 | epot = -73.7182502184674 | etot = -50.5142747021017 +340000 ekin = 9.0041124705003 | erot = 14.6361003739376 | epot = -74.1544875483691 | etot = -50.5142747039313 +341000 ekin = 8.73210815872213 | erot = 15.1850150670298 | epot = -74.431397930643 | etot = -50.5142747048911 +342000 ekin = 8.44257602321301 | erot = 15.5760933936512 | epot = -74.5329441218357 | etot = -50.5142747049715 +343000 ekin = 8.14306068344561 | erot = 15.7999489751116 | epot = -74.457284362799 | etot = -50.5142747042418 +344000 ekin = 7.84335230652546 | erot = 15.85820178893 | epot = -74.2158287982668 | etot = -50.5142747028113 +345000 ekin = 7.55476158127004 | erot = 15.7625218310027 | epot = -73.8315581130777 | etot = -50.514274700805 +346000 ekin = 7.28933152870106 | erot = 15.5333922679153 | epot = -73.3369984949705 | etot = -50.5142746983542 +347000 ekin = 7.05903031456423 | erot = 15.1987186623017 | epot = -72.7720236724687 | etot = -50.5142746956027 +348000 ekin = 6.8749234811854 | erot = 14.7922321909521 | epot = -72.1814303648537 | etot = -50.5142746927162 +349000 ekin = 6.74631360360857 | erot = 14.3515585684733 | epot = -71.612146861975 | etot = -50.5142746898931 +350000 ekin = 6.6798666945979 | erot = 13.9158727832157 | epot = -71.1100141651634 | etot = -50.5142746873498 +351000 ekin = 6.67881215224917 | erot = 13.5231979606908 | epot = -70.7162847982477 | etot = -50.5142746853078 +352000 ekin = 6.74233002325304 | erot = 13.2075061614665 | epot = -70.4641108686907 | etot = -50.5142746839711 +353000 ekin = 6.86523168135804 | erot = 12.99583142007 | epot = -70.3753377849391 | etot = -50.5142746835111 +354000 ekin = 7.03799439994906 | erot = 12.9056193290381 | epot = -70.4578884130328 | etot = -50.5142746840457 +355000 ekin = 7.24717151819179 | erot = 12.9425723794625 | epot = -70.704018583276 | etot = -50.5142746856217 +356000 ekin = 7.4761877974731 | erot = 13.0993511152901 | epot = -71.0898136009402 | etot = -50.514274688177 +357000 ekin = 7.70655379468214 | erot = 13.3555627807251 | epot = -71.576391266919 | etot = -50.5142746915118 +358000 ekin = 7.91949851741237 | erot = 13.6794128875102 | epot = -72.1131861002074 | etot = -50.5142746952848 +359000 ekin = 8.09792001680045 | erot = 14.0311122671652 | epot = -72.643306983018 | etot = -50.5142746990523 +360000 ekin = 8.22841418973107 | erot = 14.3676693799534 | epot = -73.1103582720264 | etot = -50.514274702342 +361000 ekin = 8.30307067049387 | erot = 14.6487380645247 | epot = -73.4660834390475 | etot = -50.5142747040289 +362000 ekin = 8.32057496602261 | erot = 14.8452541250431 | epot = -73.6801037963478 | etot = -50.514274705282 +363000 ekin = 8.28596637426031 | erot = 14.9355049197912 | epot = -73.7357459994441 | etot = -50.5142747053926 +364000 ekin = 8.21051030663795 | erot = 14.9080133756924 | epot = -73.6327983867719 | etot = -50.5142747044415 +365000 ekin = 8.11062074727325 | erot = 14.7623286020347 | epot = -73.3872240519604 | etot = -50.5142747026524 +366000 ekin = 8.00603056266532 | erot = 14.5073568469375 | epot = -73.0276621099553 | etot = -50.5142747003525 +367000 ekin = 7.91744023302101 | erot = 14.1587217211998 | epot = -72.5904366521256 | etot = -50.5142746979048 +368000 ekin = 7.86392049102369 | erot = 13.7358279103901 | epot = -72.114023097055 | etot = -50.5142746956412 +369000 ekin = 7.86042077697011 | erot = 13.2593035824029 | epot = -71.6339990531807 | etot = -50.5142746938077 +370000 ekin = 7.91575681906267 | erot = 12.7493098978033 | epot = -71.1793414093916 | etot = -50.5142746925256 +371000 ekin = 8.0314176515605 | erot = 12.224882599033 | epot = -70.7705749423856 | etot = -50.5142746917921 +372000 ekin = 8.2014344867836 | erot = 11.7041154007154 | epot = -70.4198245790021 | etot = -50.5142746915031 +373000 ekin = 8.41338088911726 | erot = 11.2047322600046 | epot = -70.132387840622 | etot = -50.5142746915001 +374000 ekin = 8.65035651211555 | erot = 10.7445296546692 | epot = -69.9091608583952 | etot = -50.5142746916105 +375000 ekin = 8.8936146386472 | erot = 10.3413213234561 | epot = -69.7492106537874 | etot = -50.5142746916841 +376000 ekin = 9.1253714435836 | erot = 10.0122766242485 | epot = -69.6519227594581 | etot = -50.514274691626 +377000 ekin = 9.33127044534337 | erot = 9.77273697837441 | epot = -69.6182821151407 | etot = -50.5142746914229 +378000 ekin = 9.50196666763184 | erot = 9.63465665477537 | epot = -69.650898013574 | etot = -50.5142746911668 +379000 ekin = 9.63341647872386 | erot = 9.60484799639576 | epot = -69.752539166967 | etot = -50.5142746918473 +380000 ekin = 9.72259425985655 | erot = 9.68264926837001 | epot = -69.9195182203078 | etot = -50.5142746920812 +381000 ekin = 9.76882857105924 | erot = 9.85976932385756 | epot = -70.1428725876487 | etot = -50.5142746927319 +382000 ekin = 9.77534265376213 | erot = 10.1216764958066 | epot = -70.4112938433178 | etot = -50.514274693749 +383000 ekin = 9.74553082877612 | erot = 10.4488490599493 | epot = -70.708654583621 | etot = -50.5142746948956 +384000 ekin = 9.68350130853765 | erot = 10.8197410298538 | epot = -71.0175170342467 | etot = -50.5142746958552 +385000 ekin = 9.5954111192781 | erot = 11.2139279084422 | epot = -71.3236137241221 | etot = -50.5142746964018 +386000 ekin = 9.49051238892938 | erot = 11.614249506982 | epot = -71.6190365924349 | etot = -50.5142746965235 +387000 ekin = 9.38093820527632 | erot = 12.0071365317705 | epot = -71.9023494334877 | etot = -50.5142746964408 +388000 ekin = 9.27994371657981 | erot = 12.3811396839122 | epot = -72.1753580970018 | etot = -50.5142746965098 +389000 ekin = 9.19914674274271 | erot = 12.7246960950101 | epot = -72.4381175345215 | etot = -50.5142746967686 +390000 ekin = 9.14582012533032 | erot = 13.0260688102847 | epot = -72.6861636335371 | etot = -50.5142746979221 +391000 ekin = 9.12133255589048 | erot = 13.2696465843341 | epot = -72.9052538397012 | etot = -50.5142746994766 +392000 ekin = 9.12142280934788 | erot = 13.4389248950445 | epot = -73.0746224053982 | etot = -50.5142747010059 +393000 ekin = 9.1381719641129 | erot = 13.5212229550151 | epot = -73.1736696211337 | etot = -50.5142747020057 +394000 ekin = 9.16298117431549 | erot = 13.5118244942784 | epot = -73.1890803706461 | etot = -50.5142747020522 +395000 ekin = 9.18964919962186 | erot = 13.4168358877668 | epot = -73.1207597883506 | etot = -50.514274700962 +396000 ekin = 9.21646132594111 | erot = 13.2536172301874 | epot = -72.9843532549932 | etot = -50.5142746988646 +397000 ekin = 9.24655582003865 | erot = 13.048360781714 | epot = -72.8091912979599 | etot = -50.5142746962072 +398000 ekin = 9.28632448604099 | erot = 12.8312285607892 | epot = -72.6318277404758 | etot = -50.5142746936456 +399000 ekin = 9.34221312080447 | erot = 12.63009249328 | epot = -72.4865803059712 | etot = -50.5142746918868 +400000 ekin = 9.41686913722861 | erot = 12.4642777025704 | epot = -72.3954215313006 | etot = -50.5142746915016 +401000 ekin = 9.50589901458469 | erot = 12.3397667936919 | epot = -72.3599405010301 | etot = -50.5142746927535 +402000 ekin = 9.59639944968567 | erot = 12.2470917660231 | epot = -72.3577659112033 | etot = -50.5142746954945 +403000 ekin = 9.66795983396075 | erot = 12.1626989619761 | epot = -72.3449334950877 | etot = -50.5142746991509 +404000 ekin = 9.69608913018285 | erot = 12.0539804141988 | epot = -72.2643442472069 | etot = -50.5142747028253 +405000 ekin = 9.65743908964136 | erot = 11.8874299823527 | epot = -72.0591437774434 | etot = -50.5142747054493 +406000 ekin = 9.53561319898212 | erot = 11.6383102531975 | epot = -71.6881981583051 | etot = -50.5142747061255 +407000 ekin = 9.3257730730707 | erot = 11.2990220058201 | epot = -71.1390697833488 | etot = -50.514274704458 +408000 ekin = 9.03640922282147 | erot = 10.8830678024735 | epot = -70.4337517260222 | etot = -50.5142747007272 +409000 ekin = 8.6897950835713 | erot = 10.4228266789006 | epot = -69.6268964554868 | etot = -50.5142746930149 +410000 ekin = 7.9560270357561 | erot = 9.9942714058413 | epot = -68.4645730787207 | etot = -50.5142746371233 +411000 ekin = 6.74655524928412 | erot = 10.0270618218395 | epot = -67.2878915397569 | etot = -50.5142744686333 +412000 ekin = 6.77788460765984 | erot = 10.2313763539054 | epot = -67.5235357279879 | etot = -50.5142747664226 +413000 ekin = 6.6178174617623 | erot = 9.9841680249977 | epot = -67.1162600910728 | etot = -50.5142746043128 +414000 ekin = 6.49546599326978 | erot = 9.85785035087921 | epot = -66.8675909469 | etot = -50.514274602751 +415000 ekin = 6.41727287248962 | erot = 9.86294960526658 | epot = -66.7944970800397 | etot = -50.5142746022835 +416000 ekin = 6.38652270868501 | erot = 10.0017061049924 | epot = -66.9025034163947 | etot = -50.5142746027173 +417000 ekin = 6.4020315533291 | erot = 10.2671783491741 | epot = -67.1834845063956 | etot = -50.5142746038924 +418000 ekin = 6.45904359291919 | erot = 10.6446827914202 | epot = -67.6180009900369 | etot = -50.5142746056975 +419000 ekin = 6.54999227104184 | erot = 11.1128009050149 | epot = -68.1770677840724 | etot = -50.5142746080157 +420000 ekin = 6.66500093978218 | erot = 11.6444776666554 | epot = -68.8237532173681 | etot = -50.5142746109305 +421000 ekin = 6.79216043872518 | erot = 12.2064235895659 | epot = -69.5128586425798 | etot = -50.5142746142886 +422000 ekin = 6.91773851390988 | erot = 12.7612933296174 | epot = -70.1933064611822 | etot = -50.5142746176549 +423000 ekin = 7.02685612353172 | erot = 13.2705085058938 | epot = -70.8116392505478 | etot = -50.5142746211223 +424000 ekin = 7.10547271092138 | erot = 13.6958822981288 | epot = -71.3156296329592 | etot = -50.5142746239091 +425000 ekin = 7.14257278346475 | erot = 14.0063216956977 | epot = -71.6631691046743 | etot = -50.5142746255119 +426000 ekin = 7.13247824794801 | erot = 14.1825679514318 | epot = -71.8293208250407 | etot = -50.5142746256608 +427000 ekin = 7.076097413192 | erot = 14.2196705903179 | epot = -71.8100426279541 | etot = -50.5142746244442 +428000 ekin = 6.98044576832941 | erot = 14.1262798064319 | epot = -71.6210001970106 | etot = -50.5142746222493 +429000 ekin = 6.85670921306948 | erot = 13.9212692789297 | epot = -71.2922531115699 | etot = -50.5142746195707 +430000 ekin = 6.7178161305864 | erot = 13.6292889155741 | epot = -70.8613796631915 | etot = -50.514274617031 +431000 ekin = 6.58365833328427 | erot = 13.2819652495181 | epot = -70.3798981921801 | etot = -50.5142746093777 +432000 ekin = 6.48411075968597 | erot = 12.9190083014664 | epot = -69.9173936698742 | etot = -50.5142746087219 +433000 ekin = 6.41960617892929 | erot = 12.553116717395 | epot = -69.4869975047765 | etot = -50.5142746084522 +434000 ekin = 6.38738760764971 | erot = 12.1915446818595 | epot = -69.093206897824 | etot = -50.5142746083148 +435000 ekin = 6.3844651806673 | erot = 11.8388548771074 | epot = -68.7375946666331 | etot = -50.5142746088584 +436000 ekin = 6.40158771779383 | erot = 11.4934615671522 | epot = -68.4093238934663 | etot = -50.5142746085202 +437000 ekin = 6.43433296980875 | erot = 11.1572008355164 | epot = -68.1058084136378 | etot = -50.5142746083126 +438000 ekin = 6.48252041810872 | erot = 10.8339757935673 | epot = -67.8307708198418 | etot = -50.5142746081658 +439000 ekin = 6.54577705115413 | erot = 10.5262474658429 | epot = -67.5862991252642 | etot = -50.5142746082672 +440000 ekin = 6.6234396857555 | erot = 10.2344360683686 | epot = -67.3721503625897 | etot = -50.5142746084656 +441000 ekin = 6.71455901735561 | erot = 9.95770655653919 | epot = -67.1865401826606 | etot = -50.5142746087658 +442000 ekin = 6.81814800218934 | erot = 9.69459000556867 | epot = -67.0270126167143 | etot = -50.5142746089563 +443000 ekin = 6.93320757980195 | erot = 9.44436660476061 | epot = -66.8918487936025 | etot = -50.51427460904 +444000 ekin = 7.05887283238584 | erot = 9.20812456867728 | epot = -66.7812720099878 | etot = -50.5142746089247 +445000 ekin = 7.19471792125887 | erot = 8.98907069041183 | epot = -66.698063220748 | etot = -50.5142746090773 +446000 ekin = 7.33895516701059 | erot = 8.79147036187154 | epot = -66.6447001377162 | etot = -50.5142746088341 +447000 ekin = 7.49037827521283 | erot = 8.62086071350145 | epot = -66.6255135972191 | etot = -50.5142746085048 +448000 ekin = 7.64865155423642 | erot = 8.4836257346772 | epot = -66.6465518970749 | etot = -50.5142746081613 +449000 ekin = 7.81370578733912 | erot = 8.38592298858194 | epot = -66.7139033838151 | etot = -50.514274607894 +450000 ekin = 7.98535597598701 | erot = 8.33253518713007 | epot = -66.8321657709338 | etot = -50.5142746078167 +451000 ekin = 8.16298003843024 | erot = 8.32609814440351 | epot = -67.0033527906324 | etot = -50.5142746077987 +452000 ekin = 8.34665075710426 | erot = 8.36815837883489 | epot = -67.2290837442314 | etot = -50.5142746082922 +453000 ekin = 8.53368486478645 | erot = 8.45559889747579 | epot = -67.5035583714215 | etot = -50.5142746091592 +454000 ekin = 8.71876659842333 | erot = 8.58149267465122 | epot = -67.814533883426 | etot = -50.5142746103514 +455000 ekin = 8.89458197889553 | erot = 8.73616891418618 | epot = -68.1450255048362 | etot = -50.5142746117544 +456000 ekin = 9.05263676519765 | erot = 8.90825623341302 | epot = -68.475167611793 | etot = -50.5142746131823 +457000 ekin = 9.18436468197176 | erot = 9.08589966844638 | epot = -68.7845389652096 | etot = -50.5142746147915 +458000 ekin = 9.2798708484486 | erot = 9.25693683992989 | epot = -69.0510823038951 | etot = -50.5142746155166 +459000 ekin = 9.33585675940989 | erot = 9.41397844081413 | epot = -69.2641098158563 | etot = -50.5142746156323 +460000 ekin = 9.35537570855096 | erot = 9.55424544253639 | epot = -69.4238957661582 | etot = -50.5142746150708 +461000 ekin = 9.34708447364844 | erot = 9.6795225048903 | epot = -69.5408815924374 | etot = -50.5142746138987 +462000 ekin = 9.32438028426558 | erot = 9.79582203166516 | epot = -69.6344769282607 | etot = -50.5142746123299 +463000 ekin = 9.3033894737706 | erot = 9.91209761434952 | epot = -69.7297616988178 | etot = -50.5142746106976 +464000 ekin = 9.30012223230643 | erot = 10.0380089094871 | epot = -69.8524057511913 | etot = -50.5142746093977 +465000 ekin = 9.32729383497944 | erot = 10.1814090069884 | epot = -70.0229774507351 | etot = -50.5142746087672 +466000 ekin = 9.39154918927656 | erot = 10.3458332464757 | epot = -70.2516570448627 | etot = -50.5142746091105 +467000 ekin = 9.49255088765059 | erot = 10.5268619331915 | epot = -70.5336874312256 | etot = -50.5142746103835 +468000 ekin = 9.62305221132604 | erot = 10.7128982306376 | epot = -70.8502250543247 | etot = -50.514274612361 +469000 ekin = 9.77069488359911 | erot = 10.8867837312668 | epot = -71.1717532295539 | etot = -50.514274614688 +470000 ekin = 9.92089819249867 | erot = 11.0285784794615 | epot = -71.4637512887705 | etot = -50.5142746168103 +471000 ekin = 10.059517639692 | erot = 11.1206306063014 | epot = -71.69442286431 | etot = -50.5142746183166 +472000 ekin = 10.1754768606278 | erot = 11.1514441165871 | epot = -71.8411955961184 | etot = -50.5142746189035 +473000 ekin = 10.2623030554246 | erot = 11.1187283838379 | epot = -71.8953060577122 | etot = -50.5142746184498 +474000 ekin = 10.3185312147273 | erot = 11.030545588013 | epot = -71.8633514198336 | etot = -50.5142746170933 +475000 ekin = 10.3471799199331 | erot = 10.9051616574204 | epot = -71.7666161922609 | etot = -50.5142746149074 +476000 ekin = 10.35464021048 | erot = 10.7694904205599 | epot = -71.638405243284 | etot = -50.5142746122441 +477000 ekin = 10.3491629826044 | erot = 10.6559910559233 | epot = -71.5194286481754 | etot = -50.5142746096478 +478000 ekin = 10.3379217815357 | erot = 10.5983211038034 | epot = -71.4505174924988 | etot = -50.5142746071597 +479000 ekin = 10.328028374716 | erot = 10.6277262155424 | epot = -71.4700291953201 | etot = -50.5142746050617 +480000 ekin = 10.3254996650184 | erot = 10.7702201780147 | epot = -71.6099944467265 | etot = -50.5142746036933 +481000 ekin = 10.333689005966 | erot = 11.0433446243404 | epot = -71.8913082335951 | etot = -50.5142746032886 +482000 ekin = 10.3524366677779 | erot = 11.45405903145 | epot = -72.3207703030967 | etot = -50.5142746038687 +483000 ekin = 10.3781084074647 | erot = 11.9979341330494 | epot = -72.8903171458662 | etot = -50.514274605352 +484000 ekin = 10.4042611097819 | erot = 12.6596244417091 | epot = -73.578160159112 | etot = -50.514274607621 +485000 ekin = 10.4221302631885 | erot = 13.4142029090613 | epot = -74.3506077826684 | etot = -50.5142746104186 +486000 ekin = 10.4218511022266 | erot = 14.2297763891948 | epot = -75.1659021048472 | etot = -50.5142746134258 +487000 ekin = 10.3939548024949 | erot = 15.0707615261073 | epot = -75.9789909449393 | etot = -50.5142746163371 +488000 ekin = 10.3307490466764 | erot = 15.901069958466 | epot = -76.7460936240819 | etot = -50.5142746189395 +489000 ekin = 10.2272110328914 | erot = 16.6865229089584 | epot = -77.4280085629864 | etot = -50.5142746211366 +490000 ekin = 10.0812183872238 | erot = 17.3962474873107 | epot = -77.9917404974535 | etot = -50.5142746229189 +491000 ekin = 9.89313188202311 | erot = 18.0033313049116 | epot = -78.4107378112024 | etot = -50.5142746242677 +492000 ekin = 9.66548546857302 | erot = 18.4853389017258 | epot = -78.6650989961058 | etot = -50.514274625807 +493000 ekin = 9.40191070802767 | erot = 18.8229573786077 | epot = -78.7391427127531 | etot = -50.5142746261177 +494000 ekin = 9.10904774193782 | erot = 19.0062114320175 | epot = -78.6295337996336 | etot = -50.5142746256783 +495000 ekin = 8.79635273334391 | erot = 19.0345219994416 | epot = -78.3451493572118 | etot = -50.5142746244262 +496000 ekin = 8.47610073024254 | erot = 18.9167105341889 | epot = -77.9070858868661 | etot = -50.5142746224347 +497000 ekin = 8.16317181357977 | erot = 18.6700073960851 | epot = -77.3474538295998 | etot = -50.5142746199349 +498000 ekin = 7.87402966206604 | erot = 18.3175884261423 | epot = -76.7058927054906 | etot = -50.5142746172822 +499000 ekin = 7.62493759930534 | erot = 17.8851866271409 | epot = -76.0243988413068 | etot = -50.5142746148606 +500000 ekin = 7.42972946262078 | erot = 17.3977376248812 | epot = -75.3417417004763 | etot = -50.5142746129743 +501000 ekin = 7.2976728684442 | erot = 16.8770499285062 | epot = -74.6889974087211 | etot = -50.5142746117707 +502000 ekin = 7.23199528875678 | erot = 16.3411235838348 | epot = -74.0873934837985 | etot = -50.5142746112069 +503000 ekin = 7.22945681989707 | erot = 15.8051011256099 | epot = -73.5488325566038 | etot = -50.5142746110968 +504000 ekin = 7.28103351461574 | erot = 15.2831943565127 | epot = -73.0785024823216 | etot = -50.5142746111932 +505000 ekin = 7.37347669950783 | erot = 14.7905903684621 | epot = -72.6783416792526 | etot = -50.5142746112827 +506000 ekin = 7.49135174828742 | erot = 14.3444485240495 | epot = -72.3500748835764 | etot = -50.5142746112395 +507000 ekin = 7.61914293605602 | erot = 13.9635506159284 | epot = -72.0969681630287 | etot = -50.5142746110443 +508000 ekin = 7.74307878352891 | erot = 13.6666853268212 | epot = -71.924038721116 | etot = -50.5142746107658 +509000 ekin = 7.85243073756124 | erot = 13.4701783614719 | epot = -71.8368837095767 | etot = -50.5142746105435 +510000 ekin = 7.94014182641694 | erot = 13.38510989459 | epot = -71.8395263315565 | etot = -50.5142746105496 +511000 ekin = 8.00274035613683 | erot = 13.4146098330176 | epot = -71.9316248001467 | etot = -50.5142746109922 +512000 ekin = 8.0395947820636 | erot = 13.5514344934683 | epot = -72.1053038876095 | etot = -50.5142746120776 +513000 ekin = 8.05166756793522 | erot = 13.7761589059122 | epot = -72.3421010878252 | etot = -50.5142746139778 +514000 ekin = 8.0400743803172 | erot = 14.0563762259778 | epot = -72.6107252230327 | etot = -50.5142746167377 +515000 ekin = 8.00493220655174 | erot = 14.3476352397211 | epot = -72.866842066446 | etot = -50.5142746201732 +516000 ekin = 7.94508318889731 | erot = 14.5970448958803 | epot = -73.0564027085642 | etot = -50.5142746237866 +517000 ekin = 7.85912630285855 | erot = 14.7501438289086 | epot = -73.1235447585609 | etot = -50.5142746267938 +518000 ekin = 7.74765591028633 | erot = 14.760474814026 | epot = -73.022405352644 | etot = -50.5142746283317 +519000 ekin = 7.61585879292523 | erot = 14.5996265098283 | epot = -72.7297599305418 | etot = -50.5142746277883 +520000 ekin = 7.47514959112457 | erot = 14.2643892941964 | epot = -72.2538135104003 | etot = -50.5142746250794 +521000 ekin = 7.3427858954402 | erot = 13.7782408540964 | epot = -71.6353013702353 | etot = -50.5142746206986 +522000 ekin = 7.23932626200134 | erot = 13.1865968867284 | epot = -70.9401977642482 | etot = -50.5142746155185 +523000 ekin = 7.18476026651873 | erot = 12.5477212482208 | epot = -70.2467561252324 | etot = -50.5142746104929 +524000 ekin = 7.19456043548625 | erot = 11.9223659335378 | epot = -69.6312009754275 | etot = -50.5142746064035 +525000 ekin = 7.27670076771941 | erot = 11.3647768162878 | epot = -69.1557521877451 | etot = -50.514274603738 +526000 ekin = 7.43017656898807 | erot = 10.9164455514449 | epot = -68.8608967231243 | etot = -50.5142746026914 +527000 ekin = 7.64507873197692 | erot = 10.6028306905154 | epot = -68.7621840256994 | etot = -50.5142746032071 +528000 ekin = 7.90396874722393 | erot = 10.4326201984507 | epot = -68.8508635507307 | etot = -50.5142746050561 +529000 ekin = 8.18416633901187 | erot = 10.3989120257516 | epot = -69.097352972662 | etot = -50.5142746078985 +530000 ekin = 8.46054142242976 | erot = 10.4817412712184 | epot = -69.4565573049844 | etot = -50.5142746113362 +531000 ekin = 8.70843705753887 | erot = 10.6515092337666 | epot = -69.87422090625 | etot = -50.5142746149445 +532000 ekin = 8.90640402471323 | erot = 10.8729770963941 | epot = -70.2936557394195 | etot = -50.5142746183122 +533000 ekin = 9.03848560922355 | erot = 11.1095342988321 | epot = -70.6622945291218 | etot = -50.5142746210661 +534000 ekin = 9.09585660968956 | erot = 11.3274354311 | epot = -70.9375666636919 | etot = -50.5142746229024 +535000 ekin = 9.07769161962254 | erot = 11.4996353903455 | epot = -71.0916016335857 | etot = -50.5142746236176 +536000 ekin = 8.99119538622236 | erot = 11.6087805008578 | epot = -71.1142505102249 | etot = -50.5142746231448 +537000 ekin = 8.85079437598883 | erot = 11.6489142180418 | epot = -71.0139832156003 | etot = -50.5142746215697 +538000 ekin = 8.6765582659912 | erot = 11.6255793580404 | epot = -70.8164122431588 | etot = -50.5142746191272 +539000 ekin = 8.49200375593156 | erot = 11.5542615596027 | epot = -70.5605399317068 | etot = -50.5142746161725 +540000 ekin = 8.32364695432576 | erot = 11.4574951670977 | epot = -70.2954167347966 | etot = -50.5142746133732 +541000 ekin = 8.19487884820117 | erot = 11.3596088272196 | epot = -70.0687622863157 | etot = -50.5142746108949 +542000 ekin = 8.12161273120138 | erot = 11.284042058361 | epot = -69.9199293984864 | etot = -50.5142746089241 +543000 ekin = 8.11471609566151 | erot = 11.2514192637678 | epot = -69.8804099670844 | etot = -50.5142746076551 +544000 ekin = 8.17908931154173 | erot = 11.2773707849429 | epot = -69.9707347036591 | etot = -50.5142746071745 +545000 ekin = 8.31344770508808 | erot = 11.371353556837 | epot = -70.1990758694012 | etot = -50.5142746074761 +546000 ekin = 8.51069467196935 | erot = 11.536314361344 | epot = -70.5612836418126 | etot = -50.5142746084993 +547000 ekin = 8.75865223740997 | erot = 11.7688547419138 | epot = -71.0417815894989 | etot = -50.5142746101751 +548000 ekin = 9.04082699801815 | erot = 12.0581718441636 | epot = -71.6132734556815 | etot = -50.5142746134998 +549000 ekin = 9.33624649604673 | erot = 12.3823696051851 | epot = -72.2328907177602 | etot = -50.5142746165284 +550000 ekin = 9.62129146820136 | erot = 12.7185500786339 | epot = -72.8541161665021 | etot = -50.5142746196668 +551000 ekin = 9.872682667968 | erot = 13.0427912748003 | epot = -73.4297485652762 | etot = -50.5142746225079 +552000 ekin = 10.0704190088322 | erot = 13.3329151351367 | epot = -73.9176087685553 | etot = -50.5142746245863 +553000 ekin = 10.2009056939477 | erot = 13.5725638576694 | epot = -74.2877441770286 | etot = -50.5142746254115 +554000 ekin = 10.2593644362471 | erot = 13.7535104687497 | epot = -74.527149530021 | etot = -50.5142746250242 +555000 ekin = 10.2514586318862 | erot = 13.8763528095856 | epot = -74.6420860648936 | etot = -50.5142746234218 +556000 ekin = 10.1921106932784 | erot = 13.9500978834529 | epot = -74.6564831978669 | etot = -50.5142746211355 +557000 ekin = 10.1015652266976 | erot = 13.9882161029595 | epot = -74.6040559485553 | etot = -50.5142746188982 +558000 ekin = 9.99991303230764 | erot = 14.0034286779365 | epot = -74.5176163276167 | etot = -50.5142746173726 +559000 ekin = 9.90202983163942 | erot = 14.0033678523424 | epot = -74.4196722999438 | etot = -50.514274615962 +560000 ekin = 9.81686282987798 | erot = 13.9898208823782 | epot = -74.3209583291104 | etot = -50.5142746168542 +561000 ekin = 9.74012209781474 | erot = 13.9575380153649 | epot = -74.2119347312768 | etot = -50.5142746180971 +562000 ekin = 9.66202249063476 | erot = 13.8995402247441 | epot = -74.0758373341239 | etot = -50.514274618745 +563000 ekin = 9.57125126717889 | erot = 13.8130745957407 | epot = -73.8986004819793 | etot = -50.5142746190596 +564000 ekin = 9.45733143835268 | erot = 13.7046546957124 | epot = -73.6762607521036 | etot = -50.5142746180385 +565000 ekin = 9.31598070796451 | erot = 13.591118833445 | epot = -73.421374157864 | etot = -50.5142746164544 +566000 ekin = 9.14991861300553 | erot = 13.4939773072373 | epot = -73.1581705345424 | etot = -50.5142746142996 +567000 ekin = 8.96796855716502 | erot = 13.4373000591231 | epot = -72.9195432283204 | etot = -50.5142746120323 +568000 ekin = 8.78295943729665 | erot = 13.4429949208159 | epot = -72.7402289682422 | etot = -50.5142746101297 +569000 ekin = 8.60911084021965 | erot = 13.5261109883945 | epot = -72.6494964376006 | etot = -50.5142746089865 +570000 ekin = 8.45962137975433 | erot = 13.6911409172601 | epot = -72.665036905859 | etot = -50.5142746088445 +571000 ekin = 8.34502164174357 | erot = 13.9298996508014 | epot = -72.789195902299 | etot = -50.5142746097539 +572000 ekin = 8.27150053294362 | erot = 14.2179224508629 | epot = -73.0036975966792 | etot = -50.5142746128727 +573000 ekin = 8.24027906060908 | erot = 14.5163717589229 | epot = -73.2709254351699 | etot = -50.5142746156379 +574000 ekin = 8.25076229273446 | erot = 14.782699035351 | epot = -73.5477359471055 | etot = -50.5142746190201 +575000 ekin = 8.30023045844111 | erot = 14.9695304974658 | epot = -73.7840355778018 | etot = -50.5142746218949 +576000 ekin = 8.38430166796684 | erot = 15.0355677896521 | epot = -73.9341440816966 | etot = -50.5142746240777 +577000 ekin = 8.49786330870201 | erot = 14.9506840672774 | epot = -73.9628220011276 | etot = -50.5142746251482 +578000 ekin = 8.63531193623021 | erot = 14.7010752683058 | epot = -73.8506618297048 | etot = -50.5142746251689 +579000 ekin = 8.79067648366292 | erot = 14.2898408975377 | epot = -73.5947920053057 | etot = -50.514274624105 +580000 ekin = 8.95769742194029 | erot = 13.7363251615615 | epot = -73.208297205719 | etot = -50.5142746222172 +581000 ekin = 9.1299788706959 | erot = 13.0726035153202 | epot = -72.7168570058733 | etot = -50.5142746198572 +582000 ekin = 9.30131608654131 | erot = 12.3381170470857 | epot = -72.1537077509712 | etot = -50.5142746173442 +583000 ekin = 9.46624938716497 | erot = 11.5746138603005 | epot = -71.5551378622994 | etot = -50.514274614834 +584000 ekin = 9.620724933419 | erot = 10.8222363956645 | epot = -70.9572359416422 | etot = -50.5142746125587 +585000 ekin = 9.76261487022584 | erot = 10.1164678304297 | epot = -70.393357311154 | etot = -50.5142746104985 +586000 ekin = 9.89186342300852 | erot = 9.4875195803207 | epot = -69.89365761204 | etot = -50.5142746087107 +587000 ekin = 10.0101586280187 | erot = 8.95961455311989 | epot = -69.4840477884309 | etot = -50.5142746072923 +588000 ekin = 10.1201887301505 | erot = 8.5501573641065 | epot = -69.1846207006391 | etot = -50.514274606382 +589000 ekin = 10.2246599088895 | erot = 8.26863816358287 | epot = -69.0075726786038 | etot = -50.5142746061314 +590000 ekin = 10.3253143810889 | erot = 8.11543769025879 | epot = -68.9550266779995 | etot = -50.5142746066518 +591000 ekin = 10.4222032216477 | erot = 8.0809981167352 | epot = -69.0174759463425 | etot = -50.5142746079596 +592000 ekin = 10.5134337128702 | erot = 8.1459936001908 | epot = -69.173701922983 | etot = -50.514274609922 +593000 ekin = 10.5955057544217 | erot = 8.28306481727704 | epot = -69.3928451839472 | etot = -50.5142746122484 +594000 ekin = 10.6641662354614 | erot = 8.46027689183062 | epot = -69.638717741839 | etot = -50.5142746145469 +595000 ekin = 10.7154927999608 | erot = 8.64578434327109 | epot = -69.875551759666 | etot = -50.5142746164341 +596000 ekin = 10.7467872731018 | erot = 8.81255786151828 | epot = -70.0736197522735 | etot = -50.5142746176534 +597000 ekin = 10.7569302189981 | erot = 8.94187861301369 | epot = -70.2130834501401 | etot = -50.5142746181283 +598000 ekin = 10.7466010847312 | erot = 9.02533979254752 | epot = -70.2862154950865 | etot = -50.5142746178078 +599000 ekin = 10.7182887695106 | erot = 9.0650790688296 | epot = -70.2976424556367 | etot = -50.5142746172965 +600000 ekin = 10.6720485189359 | erot = 9.06844804975761 | epot = -70.254771185229 | etot = -50.5142746165355 +601000 ekin = 10.6072956941404 | erot = 9.04742526344434 | epot = -70.1689955732264 | etot = -50.5142746156417 +602000 ekin = 10.5233178202805 | erot = 9.01691281405176 | epot = -70.0545052489855 | etot = -50.5142746146532 +603000 ekin = 10.4199668052602 | erot = 8.99335643430934 | epot = -69.9275978531261 | etot = -50.5142746135566 +604000 ekin = 10.2985732111422 | erot = 8.99387297245081 | epot = -69.8067207959167 | etot = -50.5142746123237 +605000 ekin = 10.1627605691522 | erot = 9.03562879917117 | epot = -69.7126639792975 | etot = -50.5142746109742 +606000 ekin = 10.0187545713199 | erot = 9.13500980541805 | epot = -69.6680389863702 | etot = -50.5142746096322 +607000 ekin = 9.87474119401897 | erot = 9.30612986570829 | epot = -69.6951456683218 | etot = -50.5142746085945 +608000 ekin = 9.73894032960022 | erot = 9.5581574531413 | epot = -69.8113723910812 | etot = -50.5142746083396 +609000 ekin = 9.61645131102769 | erot = 9.89160474270308 | epot = -70.0223306630962 | etot = -50.5142746093654 +610000 ekin = 9.50561717815242 | erot = 10.2946039754773 | epot = -70.3144957656318 | etot = -50.514274612002 +611000 ekin = 9.39548197887694 | erot = 10.7408569963072 | epot = -70.6506135912498 | etot = -50.5142746160656 +612000 ekin = 9.26629251209254 | erot = 11.1926279417912 | epot = -70.9731950744566 | etot = -50.5142746205729 +613000 ekin = 9.09415007005248 | erot = 11.6098990354819 | epot = -71.2183237296768 | etot = -50.5142746241424 +614000 ekin = 8.85874044725752 | erot = 11.9622145365274 | epot = -71.3352296093783 | etot = -50.5142746255934 +615000 ekin = 8.55082001882929 | erot = 12.2382561372936 | epot = -71.3033507806285 | etot = -50.5142746245056 +616000 ekin = 8.175888360977 | erot = 12.4480456866369 | epot = -71.1382086691017 | etot = -50.5142746214878 +617000 ekin = 7.75281434573713 | erot = 12.6167254402941 | epot = -70.8838144036964 | etot = -50.5142746176652 +618000 ekin = 7.30914473381905 | erot = 12.7738647630868 | epot = -70.5972841110086 | etot = -50.5142746141028 +619000 ekin = 6.87603930023189 | erot = 12.9445772325018 | epot = -70.3348911438367 | etot = -50.514274611103 +620000 ekin = 6.48430188506113 | erot = 13.1463744536997 | epot = -70.1449509480766 | etot = -50.5142746093158 +621000 ekin = 6.15889859796186 | erot = 13.3879128346421 | epot = -70.0610860402284 | etot = -50.5142746076245 +622000 ekin = 5.92489751014034 | erot = 13.6734353594457 | epot = -70.1126074758758 | etot = -50.5142746062898 +623000 ekin = 5.80503635923321 | erot = 14.0046748008201 | epot = -70.323985765443 | etot = -50.5142746053896 +624000 ekin = 5.81685163240234 | erot = 14.3809730724792 | epot = -70.7120993101167 | etot = -50.5142746052353 +625000 ekin = 5.96964537891364 | erot = 14.7975194183877 | epot = -71.2814394036077 | etot = -50.5142746063063 +626000 ekin = 6.26099435192758 | erot = 15.2418617554262 | epot = -72.017130716455 | etot = -50.5142746091012 +627000 ekin = 6.67389324015709 | erot = 15.6898147640095 | epot = -72.8779826180747 | etot = -50.5142746139082 +628000 ekin = 7.17593798618658 | erot = 16.1028362030306 | epot = -73.7930488096841 | etot = -50.5142746204669 +629000 ekin = 7.72199923897968 | erot = 16.4299438960646 | epot = -74.6662177627284 | etot = -50.5142746276842 +630000 ekin = 8.26123500939383 | erot = 16.6169483753651 | epot = -75.3924580185056 | etot = -50.5142746337466 +631000 ekin = 8.74754840904575 | erot = 16.6224867205867 | epot = -75.8843097661632 | etot = -50.5142746365308 +632000 ekin = 9.15004592006942 | erot = 16.4358276586453 | epot = -76.1001482137943 | etot = -50.5142746350796 +633000 ekin = 9.45937080857058 | erot = 16.0853639088586 | epot = -76.0590093468388 | etot = -50.5142746294097 +634000 ekin = 9.68568488527849 | erot = 15.6315739486894 | epot = -75.8315334570553 | etot = -50.5142746230874 +635000 ekin = 9.84580171434891 | erot = 15.1444204261244 | epot = -75.504496757784 | etot = -50.5142746173107 +636000 ekin = 9.95723404954417 | erot = 14.686080241921 | epot = -75.1575889048362 | etot = -50.5142746133711 +637000 ekin = 10.032321596039 | erot = 14.2991433337626 | epot = -74.8457395413004 | etot = -50.5142746114988 +638000 ekin = 10.0765624311206 | erot = 14.0046093482885 | epot = -74.5954463906111 | etot = -50.514274611202 +639000 ekin = 10.0902754260143 | erot = 13.8068600166826 | epot = -74.4114100544216 | etot = -50.5142746117247 +640000 ekin = 10.0716366459578 | erot = 13.7011883664002 | epot = -74.2870996247358 | etot = -50.5142746123778 +641000 ekin = 10.019579855139 | erot = 13.6807153270372 | epot = -74.2145697948658 | etot = -50.5142746126896 +642000 ekin = 9.93575791766622 | erot = 13.7411722988916 | epot = -74.1912048290125 | etot = -50.5142746124548 +643000 ekin = 9.82526205665779 | erot = 13.8830736873786 | epot = -74.222610355769 | etot = -50.5142746117327 +644000 ekin = 9.69609523856024 | erot = 14.1112875028235 | epot = -74.3216573521974 | etot = -50.5142746108136 +645000 ekin = 9.55761878272972 | erot = 14.4322553940752 | epot = -74.5041487878821 | etot = -50.5142746110772 +646000 ekin = 9.41485510301491 | erot = 14.8475477985045 | epot = -74.7766775131998 | etot = -50.5142746116804 +647000 ekin = 9.26709768133843 | erot = 15.3482149653111 | epot = -75.1295872604127 | etot = -50.5142746137632 +648000 ekin = 9.10972978583349 | erot = 15.9109204654798 | epot = -75.5349248689429 | etot = -50.5142746176296 +649000 ekin = 8.9315814550155 | erot = 16.4937182185534 | epot = -75.9395742966243 | etot = -50.5142746230554 +650000 ekin = 8.71657057994074 | erot = 17.0382000588728 | epot = -76.2690452678485 | etot = -50.514274629035 +651000 ekin = 8.44844851105175 | erot = 17.4793597703207 | epot = -76.4420829152532 | etot = -50.5142746338807 +652000 ekin = 8.11815479201172 | erot = 17.7619704870292 | epot = -76.3943999148916 | etot = -50.5142746358506 +653000 ekin = 7.73114435531218 | erot = 17.8572650854382 | epot = -76.1026840748118 | etot = -50.5142746340614 +654000 ekin = 7.31085494736458 | erot = 17.7714907197143 | epot = -75.5966202960844 | etot = -50.5142746290055 +655000 ekin = 6.89588215317778 | erot = 17.5418067096489 | epot = -74.9519634850893 | etot = -50.5142746222626 +656000 ekin = 6.53171010736376 | erot = 17.2224717011596 | epot = -74.2684564242042 | etot = -50.5142746156808 +657000 ekin = 6.26041816780914 | erot = 16.8689320360005 | epot = -73.6436248144601 | etot = -50.5142746106505 +658000 ekin = 6.11203041445794 | erot = 16.5262126841704 | epot = -73.1525177064601 | etot = -50.5142746078318 +659000 ekin = 6.09972540608881 | erot = 16.2236488550554 | epot = -72.837648868387 | etot = -50.5142746072428 +660000 ekin = 6.21938199681726 | erot = 15.9744887375992 | epot = -72.7081453429256 | etot = -50.5142746085091 +661000 ekin = 6.45261911218506 | erot = 15.77778773976 | epot = -72.7446814630817 | etot = -50.5142746111367 +662000 ekin = 6.7716882555292 | erot = 15.6204850253194 | epot = -72.9064478955629 | etot = -50.5142746147143 +663000 ekin = 7.14435819257924 | erot = 15.478593564038 | epot = -73.1372263756168 | etot = -50.5142746189996 +664000 ekin = 7.53740317176545 | erot = 15.3176852477738 | epot = -73.3693630433733 | etot = -50.514274623834 +665000 ekin = 7.91836523030113 | erot = 15.0942309146789 | epot = -73.5268707738693 | etot = -50.5142746288894 +666000 ekin = 8.25643498248337 | erot = 14.7603215859625 | epot = -73.5310312018662 | etot = -50.5142746334204 +667000 ekin = 8.52385764879543 | erot = 14.2736320138678 | epot = -73.3117642989291 | etot = -50.514274636266 +668000 ekin = 8.69866667318591 | erot = 13.6113201081884 | epot = -72.8242614176828 | etot = -50.5142746363085 +669000 ekin = 8.76804368922024 | erot = 12.7822873051114 | epot = -72.0646056274626 | etot = -50.514274633131 +670000 ekin = 8.7304670675869 | erot = 11.8307777757836 | epot = -71.0755194707241 | etot = -50.5142746273536 +671000 ekin = 8.59524186891959 | erot = 10.8283334362616 | epot = -69.937849925502 | etot = -50.5142746203208 +672000 ekin = 8.37965784966922 | erot = 9.85799241690562 | epot = -68.7519248799939 | etot = -50.514274613419 +673000 ekin = 8.10529771609926 | erot = 8.99841190536189 | epot = -67.6179842290081 | etot = -50.5142746075469 +674000 ekin = 7.79494136354955 | erot = 8.31372525729646 | epot = -66.6229412238675 | etot = -50.5142746030214 +675000 ekin = 7.47060107992419 | erot = 7.85026883552638 | epot = -65.8351445152254 | etot = -50.5142745997748 +676000 ekin = 7.15246577753135 | erot = 7.63789726267775 | epot = -65.3046376378203 | etot = -50.5142745976112 +677000 ekin = 6.85830618373252 | erot = 7.69282168188937 | epot = -65.0654024620073 | etot = -50.5142745963854 +678000 ekin = 6.60298755764553 | erot = 8.01973470913126 | epot = -65.1369968628789 | etot = -50.5142745961021 +679000 ekin = 6.39787215419565 | erot = 8.61208125101092 | epot = -65.5242280021487 | etot = -50.5142745969422 +680000 ekin = 6.24998134211449 | erot = 9.45011609593844 | epot = -66.2143720373123 | etot = -50.5142745992594 +681000 ekin = 6.16088982576969 | erot = 10.4969757469541 | epot = -67.1721401762214 | etot = -50.5142746034977 +682000 ekin = 6.12554393409797 | erot = 11.6937893201654 | epot = -68.3336078642541 | etot = -50.5142746099908 +683000 ekin = 6.13157359399397 | erot = 12.9561475536548 | epot = -69.6019957662809 | etot = -50.5142746186321 +684000 ekin = 6.16005916027991 | erot = 14.175693163925 | epot = -70.850026952704 | etot = -50.5142746284992 +685000 ekin = 6.18869173790237 | erot = 15.2307522948807 | epot = -71.9337186705506 | etot = -50.5142746377675 +686000 ekin = 6.19732878112365 | erot = 16.0068645008489 | epot = -72.7184679261729 | etot = -50.5142746442004 +687000 ekin = 6.17424105603543 | erot = 16.4218469242485 | epot = -73.1103626264231 | etot = -50.5142746461392 +688000 ekin = 6.12017794217911 | erot = 16.4448717751939 | epot = -73.0793243607007 | etot = -50.5142746433277 +689000 ekin = 6.04820168736814 | erot = 16.1005193404669 | epot = -72.6629956647682 | etot = -50.5142746369331 +690000 ekin = 5.97970220537207 | erot = 15.4569806258048 | epot = -71.9509574599937 | etot = -50.5142746288169 +691000 ekin = 5.93893719623427 | erot = 14.605710167059 | epot = -71.0589219839816 | etot = -50.5142746206883 +692000 ekin = 5.94838842833223 | erot = 13.6417068401402 | epot = -70.1043698821412 | etot = -50.5142746136687 +693000 ekin = 6.02589021177394 | erot = 12.6498891238861 | epot = -69.1900539439278 | etot = -50.5142746082677 +694000 ekin = 6.18463455178242 | erot = 11.7000608799123 | epot = -68.3989700350278 | etot = -50.514274603333 +695000 ekin = 6.43478432357831 | erot = 10.8472395602001 | epot = -67.7962984856164 | etot = -50.5142746018379 +696000 ekin = 6.77322428396141 | erot = 10.1195064532741 | epot = -67.407005338705 | etot = -50.5142746014695 +697000 ekin = 7.19141853636714 | erot = 9.53118158812937 | epot = -67.2368747264792 | etot = -50.5142746019827 +698000 ekin = 7.67702076756888 | erot = 9.08693839129866 | epot = -67.2782337620764 | etot = -50.5142746032089 +699000 ekin = 8.21429897541807 | erot = 8.78382057635582 | epot = -67.5123941568513 | etot = -50.5142746050775 +700000 ekin = 8.78422716550662 | erot = 8.61224580901528 | epot = -67.9107475821421 | etot = -50.5142746076202 +701000 ekin = 9.36423931739826 | erot = 8.55605856482336 | epot = -68.4345724931355 | etot = -50.5142746109139 +702000 ekin = 9.92792016717606 | erot = 8.59213538140994 | epot = -69.0343301635391 | etot = -50.5142746149531 +703000 ekin = 10.4452984142782 | erot = 8.6906406474678 | epot = -69.650213681228 | etot = -50.5142746194821 +704000 ekin = 10.8846377327658 | erot = 8.817413241637 | epot = -70.21632559826 | etot = -50.5142746238572 +705000 ekin = 11.2162913879666 | erot = 8.93948813625224 | epot = -70.6700541513435 | etot = -50.5142746271246 +706000 ekin = 11.4181455722527 | erot = 9.03309347105436 | epot = -70.9655136716544 | etot = -50.5142746283474 +707000 ekin = 11.4809106569868 | erot = 9.09134201921814 | epot = -71.0865273032402 | etot = -50.5142746270353 +708000 ekin = 11.4068982891467 | erot = 9.12200528524663 | epot = -71.0431782001055 | etot = -50.5142746257122 +709000 ekin = 11.207263291306 | erot = 9.14465465268529 | epot = -70.8661925651784 | etot = -50.5142746211871 +710000 ekin = 10.9083907026581 | erot = 9.19859957941885 | epot = -70.6212648981726 | etot = -50.5142746160956 +711000 ekin = 10.5423746431423 | erot = 9.32614430674808 | epot = -70.3827935613037 | etot = -50.5142746114133 +712000 ekin = 10.1417786131218 | erot = 9.56360239367812 | epot = -70.219655614563 | etot = -50.5142746077631 +713000 ekin = 9.73608713715417 | erot = 9.9356699105274 | epot = -70.1860316530563 | etot = -50.5142746053747 +714000 ekin = 9.35027943777136 | erot = 10.4538184610608 | epot = -70.3183725027277 | etot = -50.5142746038955 +715000 ekin = 9.00463394824735 | erot = 11.1175080875288 | epot = -70.6364166398391 | etot = -50.5142746040629 +716000 ekin = 8.71247739172323 | erot = 11.911722071649 | epot = -71.1384740684836 | etot = -50.5142746051113 +717000 ekin = 8.4828781642453 | erot = 12.8114967087923 | epot = -71.8086494800388 | etot = -50.5142746070012 +718000 ekin = 8.32091760999845 | erot = 13.7831462397263 | epot = -72.6183384595501 | etot = -50.5142746098254 +719000 ekin = 8.22703613377359 | erot = 14.7838475725411 | epot = -73.5251583200662 | etot = -50.5142746137515 +720000 ekin = 8.19603263798189 | erot = 15.7606669338407 | epot = -74.4709741906888 | etot = -50.5142746188662 +721000 ekin = 8.21637629750214 | erot = 16.6505227360403 | epot = -75.3811736584968 | etot = -50.5142746249544 +722000 ekin = 8.27076325259746 | erot = 17.383196988941 | epot = -76.1682348731295 | etot = -50.5142746315911 +723000 ekin = 8.33599195242273 | erot = 17.8873102966714 | epot = -76.7375768863803 | etot = -50.5142746372861 +724000 ekin = 8.38930978731971 | erot = 18.1039114578533 | epot = -77.007495885722 | etot = -50.514274640549 +725000 ekin = 8.4165186400972 | erot = 18.0027385421349 | epot = -76.9335318225387 | etot = -50.5142746403066 +726000 ekin = 8.4154002233162 | erot = 17.5920134841814 | epot = -76.5216883438779 | etot = -50.5142746363804 +727000 ekin = 8.39679923845161 | erot = 16.919929722969 | epot = -75.8310035909851 | etot = -50.5142746295646 +728000 ekin = 8.3818942002517 | erot = 16.0663700673365 | epot = -74.9625388888454 | etot = -50.5142746212571 +729000 ekin = 8.39699694309242 | erot = 15.1283483167792 | epot = -74.0396198728095 | etot = -50.5142746129379 +730000 ekin = 8.4678254383047 | erot = 14.2043901533638 | epot = -73.1864901974477 | etot = -50.5142746057792 +731000 ekin = 8.61470307568928 | erot = 13.3819120233155 | epot = -72.5108896995107 | etot = -50.514274600506 +732000 ekin = 8.84928637443201 | erot = 12.729288023069 | epot = -72.0928489949349 | etot = -50.5142745974338 +733000 ekin = 9.17280766709871 | erot = 12.2923211340428 | epot = -71.9794033977278 | etot = -50.5142745965863 +734000 ekin = 9.57560598369746 | erot = 12.0938942191352 | epot = -72.1837748006325 | etot = -50.5142745977998 +735000 ekin = 10.0377642396558 | erot = 12.1355113635674 | epot = -72.6875502040207 | etot = -50.5142746007974 +736000 ekin = 10.5307595726908 | erot = 12.3998369838626 | epot = -73.4448711617588 | etot = -50.5142746052054 +737000 ekin = 11.020091415724 | erot = 12.8538466733546 | epot = -74.3882126996429 | etot = -50.5142746105643 +738000 ekin = 11.4687808905075 | erot = 13.4525508837993 | epot = -75.4356063906421 | etot = -50.5142746163353 +739000 ekin = 11.8414287125964 | erot = 14.1433222477384 | epot = -76.4990255822779 | etot = -50.5142746219431 +740000 ekin = 12.1082656211499 | erot = 14.8707107510516 | epot = -77.493250999042 | etot = -50.5142746268405 +741000 ekin = 12.2485032334025 | erot = 15.5814643741637 | epot = -78.3442422381294 | etot = -50.5142746305632 +742000 ekin = 12.2524265472084 | erot = 16.2294231022069 | epot = -78.9961242821844 | etot = -50.5142746327691 +743000 ekin = 12.121994994847 | erot = 16.7799163002756 | epot = -79.4161859283928 | etot = -50.5142746332702 +744000 ekin = 11.8700125681399 | erot = 17.2130632823787 | epot = -79.5973504826108 | etot = -50.5142746320923 +745000 ekin = 11.5180572441709 | erot = 17.5250437155193 | epot = -79.5573755892154 | etot = -50.5142746295252 +746000 ekin = 11.0934236280252 | erot = 17.7264433609928 | epot = -79.3341416151374 | etot = -50.5142746261194 +747000 ekin = 10.625484028931 | erot = 17.8375345490455 | epot = -78.9772932005533 | etot = -50.5142746225768 +748000 ekin = 10.1420744189115 | erot = 17.8814972667899 | epot = -78.5378463052758 | etot = -50.5142746195745 +749000 ekin = 9.66656115769509 | erot = 17.8773814864457 | epot = -78.0582172617543 | etot = -50.5142746176135 +750000 ekin = 9.2160386704881 | erot = 17.83460421713 | epot = -77.5649175045286 | etot = -50.5142746169105 +751000 ekin = 8.80076552488041 | erot = 17.7502211247623 | epot = -77.0652612671075 | etot = -50.5142746174648 +752000 ekin = 8.42467668902751 | erot = 17.609041360549 | epot = -76.547992668523 | etot = -50.5142746189465 +753000 ekin = 8.08670902919991 | erot = 17.3870500518455 | epot = -75.9880337018982 | etot = -50.5142746208528 +754000 ekin = 7.78266313549285 | erot = 17.0571798776144 | epot = -75.3541176356852 | etot = -50.514274622578 +755000 ekin = 7.50732713165267 | erot = 16.5962021838286 | epot = -74.6178039390357 | etot = -50.5142746235544 +756000 ekin = 7.25656799093465 | erot = 15.9912186969398 | epot = -73.762061311217 | etot = -50.5142746233426 +757000 ekin = 7.02889011916432 | erot = 15.243783516545 | epot = -72.7869482577366 | etot = -50.5142746220273 +758000 ekin = 6.82603226746188 | erot = 14.3694235712677 | epot = -71.7097304583845 | etot = -50.514274619655 +759000 ekin = 6.65556621297692 | erot = 13.4007974873683 | epot = -70.5706383156341 | etot = -50.5142746152888 +760000 ekin = 6.52840618911949 | erot = 12.3808622803694 | epot = -69.4235430816177 | etot = -50.5142746121288 +761000 ekin = 6.45348689199773 | erot = 11.3465222562028 | epot = -68.3142837573728 | etot = -50.5142746091723 +762000 ekin = 6.44051607910641 | erot = 10.331721515393 | epot = -67.2865122011051 | etot = -50.5142746066057 +763000 ekin = 6.49918252436092 | erot = 9.36548217885221 | epot = -66.3789393077048 | etot = -50.5142746044917 +764000 ekin = 6.63833890054542 | erot = 8.47149284047071 | epot = -65.624106343837 | etot = -50.5142746028209 +765000 ekin = 6.86513419528386 | erot = 7.66877834276847 | epot = -65.0481871396127 | etot = -50.5142746015603 +766000 ekin = 7.18378077100147 | erot = 6.97265281322276 | epot = -64.6707081850581 | etot = -50.5142746008339 +767000 ekin = 7.59444235333481 | erot = 6.3955714375875 | epot = -64.5042883913707 | etot = -50.5142746004484 +768000 ekin = 8.09268145326367 | erot = 5.94781682490191 | epot = -64.5547728787741 | etot = -50.5142746006086 +769000 ekin = 8.66808446392277 | erot = 5.63681148444972 | epot = -64.81917054984 | etot = -50.5142746014675 +770000 ekin = 9.30348521556543 | erot = 5.46582731733528 | epot = -65.2835871360561 | etot = -50.5142746031554 +771000 ekin = 9.97431898096283 | erot = 5.43270401323985 | epot = -65.9212975999135 | etot = -50.5142746057108 +772000 ekin = 10.6499862226458 | erot = 5.5282704859122 | epot = -66.6925313175461 | etot = -50.5142746089881 +773000 ekin = 11.2957807948667 | erot = 5.73712650852638 | epot = -67.5471819160364 | etot = -50.5142746126434 +774000 ekin = 11.8763197237616 | erot = 6.03945270147251 | epot = -68.4300470414055 | etot = -50.5142746161714 +775000 ekin = 12.359832233683 | erot = 6.41425449691518 | epot = -69.2883613496549 | etot = -50.5142746190568 +776000 ekin = 12.7222841193265 | erot = 6.84284553246925 | epot = -70.0794042727346 | etot = -50.5142746209388 +777000 ekin = 12.950328619089 | erot = 7.31125230206383 | epot = -70.7758555428855 | etot = -50.5142746217327 +778000 ekin = 13.0423382707772 | erot = 7.81051825667609 | epot = -71.3671311491184 | etot = -50.5142746216651 +779000 ekin = 13.0073878067837 | erot = 8.33463285187138 | epot = -71.8562952798404 | etot = -50.5142746211853 +780000 ekin = 12.8626337012282 | erot = 8.87663911986012 | epot = -72.2535474441751 | etot = -50.5142746230867 +781000 ekin = 12.6191311288065 | erot = 9.41238807654897 | epot = -72.5457938291128 | etot = -50.5142746237573 +782000 ekin = 12.2922907716106 | erot = 9.90988136282892 | epot = -72.7164467590134 | etot = -50.5142746245739 +783000 ekin = 11.9113538266415 | erot = 10.3385161888582 | epot = -72.76414463989 | etot = -50.5142746243904 +784000 ekin = 11.5094258763993 | erot = 10.6682447236089 | epot = -72.6919452239281 | etot = -50.51427462392 +785000 ekin = 11.1215244493888 | erot = 10.8798873198936 | epot = -72.5156863910302 | etot = -50.5142746217479 +786000 ekin = 10.7892036477414 | erot = 10.9720367156824 | epot = -72.2755149815689 | etot = -50.5142746181451 +787000 ekin = 10.5550292786894 | erot = 10.9621301133158 | epot = -72.0314340061284 | etot = -50.5142746141232 +788000 ekin = 10.4531579062282 | erot = 10.8809781424898 | epot = -71.8484106597352 | etot = -50.5142746110173 +789000 ekin = 10.4992787233121 | erot = 10.7631938894143 | epot = -71.776747222619 | etot = -50.5142746098926 +790000 ekin = 10.6841251440453 | erot = 10.6378648554361 | epot = -71.8362646105419 | etot = -50.5142746110604 +791000 ekin = 10.9736405231527 | erot = 10.5233964906253 | epot = -72.0113116277457 | etot = -50.5142746139677 +792000 ekin = 11.3161137380799 | erot = 10.4258288161654 | epot = -72.2562171725761 | etot = -50.5142746183308 +793000 ekin = 11.6542402036844 | erot = 10.3442073318433 | epot = -72.5127221562285 | etot = -50.5142746207008 +794000 ekin = 11.9411264395025 | erot = 10.2879588173115 | epot = -72.7433598795459 | etot = -50.5142746227319 +795000 ekin = 12.1351044495356 | erot = 10.2641865985452 | epot = -72.9135656717524 | etot = -50.5142746236716 +796000 ekin = 12.2078724557425 | erot = 10.2805672453621 | epot = -73.002714324796 | etot = -50.5142746236914 +797000 ekin = 12.1452593713512 | erot = 10.3450171205922 | epot = -73.0045511149551 | etot = -50.5142746230116 +798000 ekin = 11.9451812221276 | erot = 10.4647770415723 | epot = -72.9242328855099 | etot = -50.5142746218099 +799000 ekin = 11.6151944445807 | erot = 10.6460858263548 | epot = -72.7755548911813 | etot = -50.5142746202458 +800000 ekin = 11.1701119660118 | erot = 10.8937791249656 | epot = -72.5781657095174 | etot = -50.51427461854 +801000 ekin = 10.629665013656 | erot = 11.2100289498347 | epot = -72.3539685805472 | etot = -50.5142746170565 +802000 ekin = 10.0162021020309 | erot = 11.5918355781245 | epot = -72.1223122961343 | etot = -50.5142746159789 +803000 ekin = 9.35262484647737 | erot = 12.0292939538184 | epot = -71.8961934158852 | etot = -50.5142746155894 +804000 ekin = 8.66091793166003 | erot = 12.5039909453998 | epot = -71.6791834929657 | etot = -50.5142746159059 +805000 ekin = 7.96269204966891 | erot = 12.9904597148454 | epot = -71.4674263808736 | etot = -50.5142746163593 +806000 ekin = 7.28309911914363 | erot = 13.4637499464485 | epot = -71.2611236823976 | etot = -50.5142746168054 +807000 ekin = 6.64354530303459 | erot = 13.8965012732196 | epot = -71.0543211930884 | etot = -50.5142746168341 +808000 ekin = 6.06569426715366 | erot = 14.2665976072072 | epot = -70.846566490465 | etot = -50.5142746161041 +809000 ekin = 5.57220972267948 | erot = 14.5624309902382 | epot = -70.6489153274645 | etot = -50.5142746145468 +810000 ekin = 5.18560956702054 | erot = 14.7848453683203 | epot = -70.4847295477707 | etot = -50.5142746124298 +811000 ekin = 4.92192373651933 | erot = 14.9394262725043 | epot = -70.3756246213058 | etot = -50.5142746122821 +812000 ekin = 4.78454979622525 | erot = 15.0222979446393 | epot = -70.3211223519872 | etot = -50.5142746111227 +813000 ekin = 4.77811513006738 | erot = 15.0438932856792 | epot = -70.3362830265582 | etot = -50.5142746108117 +814000 ekin = 4.89877766101389 | erot = 15.0134686698061 | epot = -70.426520942417 | etot = -50.514274611597 +815000 ekin = 5.13224364530435 | erot = 14.9341431305339 | epot = -70.5806613892138 | etot = -50.5142746133756 +816000 ekin = 5.45499511248497 | erot = 14.8029157849916 | epot = -70.772185513252 | etot = -50.5142746157755 +817000 ekin = 5.83730378160397 | erot = 14.6128652259528 | epot = -70.9644436259008 | etot = -50.514274618344 +818000 ekin = 6.24705078265335 | erot = 14.35598981918 | epot = -71.1173152225196 | etot = -50.5142746206862 +819000 ekin = 6.65333519872133 | erot = 14.0255937150625 | epot = -71.1932035362944 | etot = -50.5142746225105 +820000 ekin = 7.02931213200585 | erot = 13.6180701133972 | epot = -71.1616568689995 | etot = -50.5142746235965 +821000 ekin = 7.35419181516296 | erot = 13.1344275810971 | epot = -71.002894020028 | etot = -50.5142746237679 +822000 ekin = 7.61452267039641 | erot = 12.5816642165519 | epot = -70.7104615098789 | etot = -50.5142746229306 +823000 ekin = 7.8045791368625 | erot = 11.9738516457396 | epot = -70.2927054037303 | etot = -50.5142746211282 +824000 ekin = 7.9262306248882 | erot = 11.3316465732783 | epot = -69.7721518167056 | etot = -50.5142746185391 +825000 ekin = 7.98855124821598 | erot = 10.6800409975046 | epot = -69.1828668611821 | etot = -50.5142746154616 +826000 ekin = 8.00547556719018 | erot = 10.0465644012408 | epot = -68.5663145807013 | etot = -50.5142746122704 +827000 ekin = 7.99332269052192 | erot = 9.45843415914092 | epot = -67.9660314589833 | etot = -50.5142746093205 +828000 ekin = 7.96824966901498 | erot = 8.94000860860646 | epot = -67.4225328845179 | etot = -50.5142746068965 +829000 ekin = 7.94344804466234 | erot = 8.51150826233098 | epot = -66.9692309121261 | etot = -50.5142746051328 +830000 ekin = 7.92872079696729 | erot = 8.18753713454097 | epot = -66.6305325355413 | etot = -50.514274604033 +831000 ekin = 7.93015445192337 | erot = 7.97742868764142 | epot = -66.4218577430486 | etot = -50.5142746034839 +832000 ekin = 7.95037084502494 | erot = 7.88660237978092 | epot = -66.3512478280359 | etot = -50.51427460323 +833000 ekin = 7.99000871682723 | erot = 7.91841904034366 | epot = -66.4227023604139 | etot = -50.514274603243 +834000 ekin = 8.04830667220843 | erot = 8.07516750499664 | epot = -66.6377487804233 | etot = -50.5142746032182 +835000 ekin = 8.12473779283404 | erot = 8.35958341054817 | epot = -66.9985958064356 | etot = -50.5142746030534 +836000 ekin = 8.2203028286371 | erot = 8.77529454998099 | epot = -67.5098719814022 | etot = -50.5142746027841 +837000 ekin = 8.33787083573966 | erot = 9.32581140973844 | epot = -68.1779568480919 | etot = -50.5142746026137 +838000 ekin = 8.48148351708533 | erot = 10.0120708918567 | epot = -69.0078290118589 | etot = -50.5142746029169 +839000 ekin = 8.65454723392593 | erot = 10.828633989549 | epot = -69.9974558276565 | etot = -50.5142746041816 +840000 ekin = 8.8572489763941 | erot = 11.7591344305728 | epot = -71.1306580137988 | etot = -50.5142746068319 +841000 ekin = 9.084102723943 | erot = 12.7725877225071 | epot = -72.3709650574723 | etot = -50.5142746110221 +842000 ekin = 9.3228644555453 | erot = 13.8222723623197 | epot = -73.6594114343262 | etot = -50.5142746164612 +843000 ekin = 9.55575186020913 | erot = 14.8485908043665 | epot = -74.9186172869775 | etot = -50.5142746224019 +844000 ekin = 9.76305319167583 | erot = 15.7859703765421 | epot = -76.0632981960683 | etot = -50.5142746278504 +845000 ekin = 9.92653283160569 | erot = 16.5722430343749 | epot = -77.0130504982422 | etot = -50.5142746322615 +846000 ekin = 10.0341915121518 | erot = 17.1569368807579 | epot = -77.705403027488 | etot = -50.5142746345783 +847000 ekin = 10.0842269981193 | erot = 17.5059176317059 | epot = -78.1044192648766 | etot = -50.5142746350513 +848000 ekin = 10.0834807369303 | erot = 17.6028014906451 | epot = -78.2005568615335 | etot = -50.5142746339581 +849000 ekin = 10.0452569998271 | erot = 17.4478826304562 | epot = -78.0074142619096 | etot = -50.5142746316263 +850000 ekin = 9.98669392837276 | erot = 17.0565884213337 | epot = -77.5575569780145 | etot = -50.5142746283081 +851000 ekin = 9.92663281888658 | erot = 16.4581424380771 | epot = -76.8990498811812 | etot = -50.5142746242175 +852000 ekin = 9.88421071070815 | erot = 15.6937873465229 | epot = -76.0922726768526 | etot = -50.5142746196215 +853000 ekin = 9.87790001918571 | erot = 14.8136202069001 | epot = -75.2057948409708 | etot = -50.514274614885 +854000 ekin = 9.92462914155201 | erot = 13.8718574790535 | epot = -74.3107612310318 | etot = -50.5142746104263 +855000 ekin = 10.0388102442415 | erot = 12.9213545993191 | epot = -73.4744394501961 | etot = -50.5142746066355 +856000 ekin = 10.2313382537482 | erot = 12.0086601024974 | epot = -72.7542729600268 | etot = -50.5142746037812 +857000 ekin = 10.5087335451001 | erot = 11.1705904124712 | epot = -72.193598559568 | etot = -50.5142746019967 +858000 ekin = 10.8725687503891 | erot = 10.4326544038022 | epot = -71.8194977554779 | etot = -50.5142746012866 +859000 ekin = 11.3192383577338 | erot = 9.80910719600053 | epot = -71.6426201552897 | etot = -50.5142746015554 +860000 ekin = 11.8400783419905 | erot = 9.30419552792422 | epot = -71.658548472561 | etot = -50.5142746026463 +861000 ekin = 12.4218045286565 | erot = 8.91415835014432 | epot = -71.8502374831694 | etot = -50.5142746043686 +862000 ekin = 13.0471595017477 | erot = 8.62956306071713 | epot = -72.1909971690095 | etot = -50.5142746065447 +863000 ekin = 13.6955471607266 | erot = 8.43751332753371 | epot = -72.6473350973154 | etot = -50.5142746090551 +864000 ekin = 14.3434008697606 | erot = 8.32326841739466 | epot = -73.1809438990228 | etot = -50.5142746118675 +865000 ekin = 14.9642125533412 | erot = 8.27104570839966 | epot = -73.7495328767341 | etot = -50.5142746149933 +866000 ekin = 15.528558983782 | erot = 8.26427543445646 | epot = -74.3071090366081 | etot = -50.5142746183696 +867000 ekin = 16.0048844598068 | erot = 8.28609725298643 | epot = -74.8052563345312 | etot = -50.514274621738 +868000 ekin = 16.3618698335787 | erot = 8.32099923217132 | epot = -75.1971436903374 | etot = -50.5142746245874 +869000 ekin = 16.5726647379777 | erot = 8.35789379706738 | epot = -75.4448331613222 | etot = -50.5142746262771 +870000 ekin = 16.6201866860329 | erot = 8.39376845186404 | epot = -75.5282297641825 | etot = -50.5142746262856 +871000 ekin = 16.5016790588276 | erot = 8.43606779502584 | epot = -75.4520214783566 | etot = -50.5142746245031 +872000 ekin = 16.2341552473781 | erot = 8.50234235656206 | epot = -75.2507722228983 | etot = -50.5142746189581 +873000 ekin = 15.876686045947 | erot = 8.61819397760871 | epot = -75.0091546395533 | etot = -50.5142746159976 +874000 ekin = 15.4649107939159 | erot = 8.80433706341398 | epot = -74.783522470903 | etot = -50.5142746135731 +875000 ekin = 15.0262874336432 | erot = 9.07115551084192 | epot = -74.6117175568101 | etot = -50.5142746123251 +876000 ekin = 14.5841946135315 | erot = 9.41501293029907 | epot = -74.513482156385 | etot = -50.5142746125544 +877000 ekin = 14.1547799929905 | erot = 9.81684169520886 | epot = -74.4858963036691 | etot = -50.5142746154698 +878000 ekin = 13.738213635863 | erot = 10.2440638824616 | epot = -74.496552135016 | etot = -50.5142746166914 +879000 ekin = 13.3387592431327 | erot = 10.6587148562512 | epot = -74.5117487187133 | etot = -50.5142746193294 +880000 ekin = 12.9616338661267 | erot = 11.0178947403681 | epot = -74.4938032279389 | etot = -50.5142746214441 +881000 ekin = 12.6124700510745 | erot = 11.2828146493588 | epot = -74.409559322865 | etot = -50.5142746224317 +882000 ekin = 12.3012191623339 | erot = 11.4261723469392 | epot = -74.2416661313924 | etot = -50.5142746221193 +883000 ekin = 12.041684518431 | erot = 11.4352838976379 | epot = -73.9912430369291 | etot = -50.5142746208602 +884000 ekin = 11.8474220294668 | erot = 11.3115013061668 | epot = -73.6731979549861 | etot = -50.5142746193525 +885000 ekin = 11.7257363966337 | erot = 11.0668464612646 | epot = -73.3068574761126 | etot = -50.5142746182143 +886000 ekin = 11.6731647858694 | erot = 10.7200648867792 | epot = -72.9075042902706 | etot = -50.5142746176219 +887000 ekin = 11.6753437833101 | erot = 10.2941390601645 | epot = -72.483757460736 | etot = -50.5142746172613 +888000 ekin = 11.711486867392 | erot = 9.81567994926898 | epot = -72.0414414333002 | etot = -50.5142746166392 +889000 ekin = 11.7608194291218 | erot = 9.31484227781205 | epot = -71.589936322419 | etot = -50.5142746154851 +890000 ekin = 11.8074394677861 | erot = 8.82394323458894 | epot = -71.1456573163221 | etot = -50.514274613947 +891000 ekin = 11.8416000935789 | erot = 8.37408459363945 | epot = -70.7299592997137 | etot = -50.5142746124953 +892000 ekin = 11.8578157118822 | erot = 7.99071522451893 | epot = -70.3628055480302 | etot = -50.514274611629 +893000 ekin = 11.8517025878437 | erot = 7.68991980286949 | epot = -70.0558970023529 | etot = -50.5142746116397 +894000 ekin = 11.8175069853191 | erot = 7.47687356807654 | epot = -69.8086551659019 | etot = -50.5142746125063 +895000 ekin = 11.7474082015216 | erot = 7.34687884495997 | epot = -69.6085616604206 | etot = -50.5142746139391 +896000 ekin = 11.6337519151265 | erot = 7.2892196343865 | epot = -69.4372461644606 | etot = -50.5142746149475 +897000 ekin = 11.4723569946212 | erot = 7.291065702926 | epot = -69.277697313744 | etot = -50.5142746161968 +898000 ekin = 11.2610645581968 | erot = 7.33791947970324 | epot = -69.1132586561133 | etot = -50.5142746182133 +899000 ekin = 10.9996054557354 | erot = 7.4145517356619 | epot = -68.9284318100476 | etot = -50.5142746186504 +900000 ekin = 10.6922844700029 | erot = 7.50755561898882 | epot = -68.7141147070924 | etot = -50.5142746181007 +901000 ekin = 10.3534988307799 | erot = 7.60938036313742 | epot = -68.477153811341 | etot = -50.5142746174237 +902000 ekin = 9.99993129226381 | erot = 7.71616133833331 | epot = -68.2303672467816 | etot = -50.5142746161845 +903000 ekin = 9.65023529513539 | erot = 7.82867685326672 | epot = -67.9931867636195 | etot = -50.5142746152174 +904000 ekin = 9.31666090720493 | erot = 7.95055248574213 | epot = -67.7814880061006 | etot = -50.5142746131536 +905000 ekin = 9.0151678621896 | erot = 8.0931717646355 | epot = -67.6226142378358 | etot = -50.5142746110107 +906000 ekin = 8.76163371709618 | erot = 8.27193436037489 | epot = -67.5478426866915 | etot = -50.5142746092204 +907000 ekin = 8.5671723812097 | erot = 8.50112591566098 | epot = -67.5825729050348 | etot = -50.5142746081642 +908000 ekin = 8.43684994935096 | erot = 8.78986433035733 | epot = -67.7409888877375 | etot = -50.5142746080292 +909000 ekin = 8.36965149839248 | erot = 9.13947702228474 | epot = -68.0234031294551 | etot = -50.5142746087779 +910000 ekin = 8.35959079233856 | erot = 9.54304734368641 | epot = -68.4169127462108 | etot = -50.5142746101858 +911000 ekin = 8.39748118916213 | erot = 9.98695611148845 | epot = -68.8987119125913 | etot = -50.5142746119407 +912000 ekin = 8.47277548193584 | erot = 10.4536385184336 | epot = -69.440688614117 | etot = -50.5142746137475 +913000 ekin = 8.57499585903622 | erot = 10.9245819661982 | epot = -70.0138524406339 | etot = -50.5142746153994 +914000 ekin = 8.69450482126952 | erot = 11.3827140796491 | epot = -70.5914935177333 | etot = -50.5142746168147 +915000 ekin = 8.82261764858011 | erot = 11.8136624663994 | epot = -71.1505547330035 | etot = -50.514274618024 +916000 ekin = 8.95125831585943 | erot = 12.205813355537 | epot = -71.6713462905192 | etot = -50.5142746191227 +917000 ekin = 9.07247170864295 | erot = 12.5495353189923 | epot = -72.1362816478387 | etot = -50.5142746202035 +918000 ekin = 9.17798133020699 | erot = 12.8359656973712 | epot = -72.5282216495145 | etot = -50.5142746219363 +919000 ekin = 9.25795352543698 | erot = 13.0545632678061 | epot = -72.8267914162506 | etot = -50.5142746230075 +920000 ekin = 9.30352764337116 | erot = 13.1980045147644 | epot = -73.0158067819017 | etot = -50.5142746237662 +921000 ekin = 9.30791573962261 | erot = 13.2627586618327 | epot = -73.0849490254433 | etot = -50.514274623988 +922000 ekin = 9.26738318949092 | erot = 13.2504193014433 | epot = -73.0320771144145 | etot = -50.5142746234803 +923000 ekin = 9.18225083009585 | erot = 13.1693406239485 | epot = -72.8658660762015 | etot = -50.5142746221572 +924000 ekin = 9.05737763951813 | erot = 13.035259673007 | epot = -72.60691193261 | etot = -50.5142746200849 +925000 ekin = 8.90197379719792 | erot = 12.8704449082967 | epot = -72.2866933229743 | etot = -50.5142746174796 +926000 ekin = 8.72875558944565 | erot = 12.7013413968575 | epot = -71.9443716009688 | etot = -50.5142746146656 +927000 ekin = 8.55261219802547 | erot = 12.5551881315045 | epot = -71.6220749415216 | etot = -50.5142746119915 +928000 ekin = 8.3890619138423 | erot = 12.4564414994099 | epot = -71.3597780230131 | etot = -50.5142746097609 +929000 ekin = 8.25278751345445 | erot = 12.4238691105587 | epot = -71.1909312321754 | etot = -50.5142746081623 +930000 ekin = 8.15644947631112 | erot = 12.4688675852871 | epot = -71.1395916688729 | etot = -50.5142746072747 +931000 ekin = 8.10980872701606 | erot = 12.5950716573596 | epot = -71.2191549914745 | etot = -50.5142746070989 +932000 ekin = 8.11905369613075 | erot = 12.7988879099669 | epot = -71.43221621371 | etot = -50.5142746076124 +933000 ekin = 8.18618804321149 | erot = 13.070370377796 | epot = -71.7708330298154 | etot = -50.5142746088079 +934000 ekin = 8.30844961722735 | erot = 13.3939295435348 | epot = -72.2166537714582 | etot = -50.514274610696 +935000 ekin = 8.47804287619654 | erot = 13.7488706059529 | epot = -72.7411880951433 | etot = -50.5142746129938 +936000 ekin = 8.68285566583036 | erot = 14.1118670755257 | epot = -73.3089973576053 | etot = -50.5142746162492 +937000 ekin = 8.90506344753319 | erot = 14.4532746107671 | epot = -73.8726126780966 | etot = -50.5142746197963 +938000 ekin = 9.12528575783064 | erot = 14.7395572147996 | epot = -74.3791175958013 | etot = -50.514274623171 +939000 ekin = 9.32644769081306 | erot = 14.9376224440318 | epot = -74.7783447607167 | etot = -50.5142746258718 +940000 ekin = 9.49679607423193 | erot = 15.0191372956862 | epot = -75.0302079974039 | etot = -50.5142746274858 +941000 ekin = 9.63181347032397 | erot = 14.9646422014584 | epot = -75.1107302995718 | etot = -50.5142746277895 +942000 ekin = 9.73459702470586 | erot = 14.766516918386 | epot = -75.0153885698712 | etot = -50.5142746267793 +943000 ekin = 9.81477003781061 | erot = 14.4302129133908 | epot = -74.7592575758477 | etot = -50.5142746246463 +944000 ekin = 9.88637843649583 | erot = 13.9736039564721 | epot = -74.3742570146845 | etot = -50.5142746217166 +945000 ekin = 9.9653878552439 | erot = 13.4246663204191 | epot = -73.9043287940479 | etot = -50.5142746183849 +946000 ekin = 10.0624285978489 | erot = 12.8170998514157 | epot = -73.3938030653617 | etot = -50.514274616097 +947000 ekin = 10.1824129638269 | erot = 12.1848373686378 | epot = -72.8815249460322 | etot = -50.5142746135675 +948000 ekin = 10.3307952063951 | erot = 11.5602780907278 | epot = -72.4053479087891 | etot = -50.5142746116662 +949000 ekin = 10.509160869338 | erot = 10.9707033402967 | epot = -71.9941388200449 | etot = -50.5142746104101 +950000 ekin = 10.7157185620102 | erot = 10.4363928296814 | epot = -71.6663860014597 | etot = -50.5142746097681 +951000 ekin = 10.946102601704 | erot = 9.97090696790417 | epot = -71.4312841792091 | etot = -50.514274609601 +952000 ekin = 11.1944034263922 | erot = 9.58208330473698 | epot = -71.2907613408455 | etot = -50.5142746097163 +953000 ekin = 11.4542745284974 | erot = 9.27371614285239 | epot = -71.2422652812955 | etot = -50.5142746099457 +954000 ekin = 11.7197914420766 | erot = 9.04716566653344 | epot = -71.2812317188213 | etot = -50.5142746102112 +955000 ekin = 11.9858075781877 | erot = 8.90221043235444 | epot = -71.4022926210912 | etot = -50.5142746105491 +956000 ekin = 12.247752601157 | erot = 8.83681504682281 | epot = -71.5988422590654 | etot = -50.5142746110856 +957000 ekin = 12.5001620854987 | erot = 8.84602022699858 | epot = -71.8604569246898 | etot = -50.5142746121925 +958000 ekin = 12.7364419157096 | erot = 8.9202531655527 | epot = -72.1709696948261 | etot = -50.5142746135637 +959000 ekin = 12.9499558169919 | erot = 9.04468571434051 | epot = -72.5089161465906 | etot = -50.5142746152582 +960000 ekin = 13.1339945044549 | erot = 9.20006474954276 | epot = -72.8483338710208 | etot = -50.5142746170231 +961000 ekin = 13.2830442058268 | erot = 9.36494740352057 | epot = -73.1622662278611 | etot = -50.5142746185137 +962000 ekin = 13.3943598105312 | erot = 9.51904370691999 | epot = -73.4276781368386 | etot = -50.5142746193874 +963000 ekin = 13.4693004783907 | erot = 9.64669088359462 | epot = -73.6302659814776 | etot = -50.5142746194923 +964000 ekin = 13.5138667494266 | erot = 9.73885319439184 | epot = -73.7669945625489 | etot = -50.5142746187304 +965000 ekin = 13.5381869821487 | erot = 9.79431086360019 | epot = -73.8467724630455 | etot = -50.5142746172966 +966000 ekin = 13.5561247347474 | erot = 9.81745627102526 | epot = -73.8878556215787 | etot = -50.514274615806 +967000 ekin = 13.5791884000743 | erot = 9.8170082766903 | epot = -73.9104712911977 | etot = -50.5142746144331 +968000 ekin = 13.6156774160484 | erot = 9.80283527473491 | epot = -73.9327873043372 | etot = -50.5142746135539 +969000 ekin = 13.6696213237842 | erot = 9.782357696224 | epot = -73.9662536334143 | etot = -50.5142746134061 +970000 ekin = 13.7395769124221 | erot = 9.75809430149993 | epot = -74.0119458280882 | etot = -50.5142746141662 +971000 ekin = 13.8188233686534 | erot = 9.72517183385525 | epot = -74.0582698180394 | etot = -50.5142746155307 +972000 ekin = 13.8945737116172 | erot = 9.67630144632062 | epot = -74.0851497750791 | etot = -50.5142746171412 +973000 ekin = 13.9510636744438 | erot = 9.60403058386454 | epot = -74.0693688768831 | etot = -50.5142746185747 +974000 ekin = 13.9725505848395 | erot = 9.50361383013663 | epot = -73.9904390344624 | etot = -50.5142746194863 +975000 ekin = 13.9459468247441 | erot = 9.37533024555715 | epot = -73.8355516900162 | etot = -50.514274619715 +976000 ekin = 13.8626234186394 | erot = 9.22504260864496 | epot = -73.6019406466 | etot = -50.5142746193156 +977000 ekin = 13.7190808965563 | erot = 9.06288466719337 | epot = -73.2962401822375 | etot = -50.5142746184878 +978000 ekin = 13.516657166419 | erot = 8.90088911563463 | epot = -72.9318208994998 | etot = -50.5142746174462 +979000 ekin = 13.2607650055488 | erot = 8.75083051915684 | epot = -72.5258701410125 | etot = -50.5142746163069 +980000 ekin = 12.9601438446192 | erot = 8.62327601862502 | epot = -72.0976944783079 | etot = -50.5142746150637 +981000 ekin = 12.6263377400443 | erot = 8.52805592036366 | epot = -71.6686682740438 | etot = -50.5142746136358 +982000 ekin = 12.2732923452504 | erot = 8.47560645871046 | epot = -71.2631734159094 | etot = -50.5142746119486 +983000 ekin = 11.9168085654132 | erot = 8.47829635031043 | epot = -70.9093795257297 | etot = -50.5142746100061 +984000 ekin = 11.5736514704602 | erot = 8.5509697513139 | epot = -70.6388958296981 | etot = -50.5142746079239 +985000 ekin = 11.2603361578165 | erot = 8.71025817930807 | epot = -70.4848689430464 | etot = -50.5142746059218 +986000 ekin = 10.9917013457631 | erot = 8.97258068374094 | epot = -70.478556633814 | etot = -50.51427460431 +987000 ekin = 10.7795065325659 | erot = 9.35090018041219 | epot = -70.6446813164327 | etot = -50.5142746034546 +988000 ekin = 10.6312152806539 | erot = 9.85057203710816 | epot = -70.9960619214831 | etot = -50.514274603721 +989000 ekin = 10.5490976148249 | erot = 10.4650086574415 | epot = -71.528380877651 | etot = -50.5142746053845 +990000 ekin = 10.5298658630342 | erot = 11.1723189856646 | epot = -72.2164594571936 | etot = -50.5142746084948 +991000 ekin = 10.5651233194553 | erot = 11.9345717218068 | epot = -73.0139696539915 | etot = -50.5142746127294 +992000 ekin = 10.6428905940546 | erot = 12.7012555800802 | epot = -73.8584207914926 | etot = -50.5142746173579 +993000 ekin = 10.7501909021507 | erot = 13.4173760270084 | epot = -74.6818415505524 | etot = -50.5142746213933 +994000 ekin = 10.8760849480312 | erot = 14.0344526795298 | epot = -75.4248122515248 | etot = -50.5142746239637 +995000 ekin = 11.0140035497573 | erot = 14.5205029284807 | epot = -76.0487811029377 | etot = -50.5142746246998 +996000 ekin = 11.1622832138247 | erot = 14.8647830969972 | epot = -76.5413409347103 | etot = -50.5142746238884 +997000 ekin = 11.3226561299946 | erot = 15.0754558508696 | epot = -76.9123866031459 | etot = -50.5142746222818 +998000 ekin = 11.4975426712718 | erot = 15.1719516023698 | epot = -77.1837688943373 | etot = -50.5142746206957 +999000 ekin = 11.6875167361815 | erot = 15.1760730282748 | epot = -77.3778643841292 | etot = -50.5142746196729 +1000000 ekin = 11.8899772626335 | erot = 15.1055556567 | epot = -77.5098075386809 | etot = -50.5142746193474 + 1000000 443.20455 -80.663303 3.1534956 -65.61983 -0.0074359672 39304000 +Loop time of 10.6878 on 4 procs for 1000000 steps with 10 atoms + +Performance: 137.913 ns/day, 0.174 hours/ns, 93564.730 timesteps/s, 935.647 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.2507 | 4.5103 | 6.3725 | 53.9 | 42.20 +Bond | 0.14129 | 0.19368 | 0.25474 | 9.5 | 1.81 +Neigh | 0.004024 | 0.0040453 | 0.004073 | 0.0 | 0.04 +Comm | 2.2577 | 4.3405 | 5.6343 | 60.5 | 40.61 +Output | 0.06195 | 0.071184 | 0.095935 | 5.4 | 0.67 +Modify | 0.3976 | 0.46641 | 0.55199 | 10.1 | 4.36 +Other | | 1.102 | | | 10.31 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 18 max 4 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 1.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type new file mode 100644 index 0000000000..32b09c9298 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type @@ -0,0 +1,132 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +26 atoms +4 atom types +24 bonds +1 bond types +26 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.088903454828145 -4.022006630398617 0.979450832492054 1 1 1.0016462505133576 0 0 0 +2 2 -3.073273348143933 -6.886121795405585 4.2637967191149935 1 1 1.0016462505133576 0 0 0 +3 3 -1.6015249052848957 -7.954971258517993 7.983259491779774 1 1 1.0016462505133576 0 0 0 +4 4 1.6004494372303046 -7.502206000462345 11.142183230976523 1 1 1.0016462505133576 0 0 0 +5 1 3.9762269824284777 -5.378694720128274 14.092706034736517 1 1 1.0016462505133576 0 0 0 +6 2 5.244098183685422 -2.0736999117014334 17.034635513902522 1 1 1.0016462505133576 0 0 0 +7 3 4.66434547759629 0.9057195140116471 20.406471315843888 1 1 1.0016462505133576 0 0 0 +8 4 3.3770131096003007 2.884613516099349 24.32212902640886 1 1 1.0016462505133576 0 0 0 +9 1 0.7795485088930724 2.8596780468864993 27.93316866219941 1 1 1.0016462505133576 0 0 0 +10 2 -2.220644638122167 1.9976911283301424 30.852747566202943 1 1 1.0016462505133576 0 0 0 +11 3 -3.752108563283866 -0.36118973532266224 34.56060757623137 1 1 1.0016462505133576 0 0 0 +12 4 -4.0981351277114095 -3.3336637232155737 38.03472139175804 1 1 1.0016462505133576 0 0 0 +13 1 -2.580860807366316 -5.296690457458744 41.65233354663661 1 1 1.0016462505133576 0 0 0 +14 4 3.11235736590125 3.9787921540654274 41.61858344700847 2 1 1.0016462505133576 0 0 0 +15 1 4.972174868431865 1.22026293032667 39.080053199424356 2 1 1.0016462505133576 0 0 0 +16 2 6.193349083696695 -1.843990009872412 35.70127548826449 2 1 1.0016462505133576 0 0 0 +17 3 4.85045978654294 -5.086115266816092 32.287814957190825 2 1 1.0016462505133576 0 0 0 +18 4 2.7413887948469777 -6.6667612407190076 28.945688671744993 2 1 1.0016462505133576 0 0 0 +19 1 0.23801913694460985 -6.962572452460229 24.638294488589953 2 1 1.0016462505133576 0 0 0 +20 2 -2.929295143505978 -5.793156995357843 22.155368377440084 2 1 1.0016462505133576 0 0 0 +21 3 -4.874287161624311 -2.6868984302083723 19.162406167006097 2 1 1.0016462505133576 0 0 0 +22 4 -4.466038023713098 -0.16009445500929992 14.199167217812603 2 1 1.0016462505133576 0 0 0 +23 1 -3.805032901797115 1.3047989425274054 9.939919176722297 2 1 1.0016462505133576 0 0 0 +24 2 -0.3645313828582167 2.0504253339486334 6.749830838323167 2 1 1.0016462505133576 0 0 0 +25 3 2.8696234661228 1.1843850873648512 3.5779840008575166 2 1 1.0016462505133576 0 0 0 +26 4 4.584052070339748 -2.4162961106383802 0.4178747538604132 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 -0.0007092826233374404 -0.0011683182237858898 0.0009345415878891811 -0.19711297351977997 0.3471662755040702 1.1876949496899232 +2 0.0001692806579311005 0.001454411904318072 -0.0009132068521112497 0.40085230919108755 -0.18887849087800404 0.047091827325408245 +3 0.00026721094548725233 -0.0018474107413693995 -7.33687581476124e-05 0.46267958346439353 1.0098887515959383 0.6393407481151142 +4 0.0005530692647148845 6.276724836348722e-05 0.0011760622369354724 0.485473149019376 -1.016731064060453 0.4763136256195711 +5 0.0010959077967915062 -0.002073578927849095 0.0009200279724368436 1.0623586979165884 1.065939836735458 -1.5037672467577814 +6 -0.0011992989214254961 -0.0008200232774176946 -1.878586889584186e-05 0.2637939462292815 0.9503989065450423 -1.6260870297579495 +7 0.0006177535901987009 0.000518919774167013 0.0003998839732602718 -0.6408171281169938 0.36348341926995353 -1.375803360797847 +8 0.00016059142531900045 -0.0006450606532728585 0.0008669204672450051 -0.7477778258878353 0.47361246994539824 -0.5810846842200627 +9 8.231216517048786e-05 6.015188190262039e-05 6.125792756154739e-05 -0.4607197796707098 0.5637456934375974 0.26087415190460156 +10 -0.000500147138046807 -0.000463066044342822 0.000355851169196805 -0.36328886676626787 -0.43369687106567045 0.5273136714151697 +11 0.0007757175683907118 -8.926233267161596e-05 -0.0008385947169209714 -0.4808110547195639 0.46086842856246785 -1.2339214306000716 +12 -0.001263650191118318 0.00028219137594863816 -0.0014126973797773772 0.3775783079049196 -0.1807429862945671 2.0452684483124046 +13 -3.2579866050976174e-05 0.0002635521160422669 0.0004611578260851882 -0.7261457161482728 -0.9102614938022983 -0.950223070000176 +14 -0.0004505866261683952 0.0009690259297353478 -0.0013620790360894626 0.7053189033188233 0.2384556381419323 0.771670025066328 +15 0.0011631309106043411 0.00044570587091719976 8.76640977124226e-05 0.6336939456886027 0.23680623944908769 0.16348552253269122 +16 -6.374073980270027e-05 -0.0002931008886831666 0.001121388312515121 -0.22078626344978855 0.4828157321900567 -1.5155692478249987 +17 -0.0010186027342478764 -0.002155869929612435 -0.0002602846290421834 -0.7045426361887308 -0.35130535920917716 -1.3344634305851248 +18 0.0013185658893551267 2.047723112341404e-05 -0.0005696586063762746 -1.6060222297755182 0.09031942024852611 0.9877781291576422 +19 -0.0014036986693625635 0.0012719382904391608 1.897600955961397e-05 0.9208051089916969 -1.6695360996503725 0.9680334678576618 +20 -0.0017040889747209288 0.00025337668854442876 -0.0001691840039087206 -0.5820811149791364 -0.6584676155867104 -0.13895286467266474 +21 -0.0012832301288169161 0.00023432762658239688 0.0004175391014650396 -0.368479743293301 -0.13070387294699928 -0.7972536298008709 +22 0.000425865764618422 0.0005323528439718917 -0.00037084207215630813 -1.987484231007066 -0.8187640783546725 0.8567029127863278 +23 -0.0004662057261624694 -0.0009522140435800978 0.0009625566807134454 0.07570418552326717 -1.5530387610102858 1.0623583182518839 +24 -0.0008020353772621954 0.0006130763545177365 0.000256600283460346 -0.4133480645752746 -1.123177366593782 0.34895664453469977 +25 -0.0007357778484794694 0.0004842720240985607 -0.0010361169830474496 0.23875324331203535 -0.5925750420871833 0.1484289925046781 +26 -0.000301663155222858 0.001775092432198598 -0.0009822913284976214 0.0628202961121918 0.11750852756815655 -0.8762490863383418 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 8 9 +9 1 9 10 +10 1 10 11 +11 1 11 12 +12 1 12 13 +13 1 14 15 +14 1 15 16 +15 1 16 17 +16 1 17 18 +17 1 18 19 +18 1 19 20 +19 1 20 21 +20 1 21 22 +21 1 22 23 +22 1 23 24 +23 1 24 25 +24 1 25 26 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9970278940278272 0.0014876174054512252 0.0750547523448584 0.017319055267040844 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9059171712388804 0.007913225291438054 0.04634256838354512 0.42083705406683053 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.7657426991864452 0.028071560533125216 0.13224385975981257 0.6287779160305484 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5238981696613685 0.0516703526741727 0.1609645534282743 0.8348360887142046 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.30973290897949424 0.0750672191209306 0.23962885621884192 0.9170651279902646 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.050269263744563454 0.08142241031464711 0.09584085715741358 0.9907865170259763 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.3805122714271814 0.08965734720629535 0.057827749665601925 0.9186010683391725 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.6066322463100545 0.015286960797006149 0.035984536832974555 0.7940206166563465 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.771660293819677 0.02607541526374929 -0.08047223278265907 -0.6303845520092687 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.9119628434851113 0.03686258000931541 -0.11017000132786052 -0.3934812487336936 +11 9.999999997766462 9.999999997766462 9.999999997766462 0.9917294290821066 0.05835078551401739 -0.08073737536574405 -0.08092837290732445 +12 9.999999997766462 9.999999997766462 9.999999997766462 0.9763527785523285 0.06753089597617556 0.004847281702108697 0.205307899901351 +13 9.999999997766462 9.999999997766462 9.999999997766462 0.8553397145502984 0.1399133966151149 0.07233200118835512 0.49354462388392356 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.014416326682630282 -0.533642571147991 0.8442695396252617 0.04718813669228716 +15 9.999999997766462 9.999999997766462 9.999999997766462 0.14095892784917538 -0.2201285495070387 0.9406003462562982 -0.21666792788520955 +16 9.999999997766462 9.999999997766462 9.999999997766462 0.07323967796304806 0.05035907488974361 0.963136526452943 -0.2539053850556888 +17 9.999999997766462 9.999999997766462 9.999999997766462 0.030254986187638885 0.39195467212588947 0.9164794947567249 -0.07430684019611289 +18 9.999999997766462 9.999999997766462 9.999999997766462 -0.03080283760241768 0.6526511470205414 0.7481495879677094 -0.11562810865943304 +19 9.999999997766462 9.999999997766462 9.999999997766462 -0.09450197979153381 0.7469150592813072 0.6556128255138505 -0.0579576833217777 +20 9.999999997766462 9.999999997766462 9.999999997766462 -0.12903334341475137 0.9222523214328698 0.3501336268694509 -0.10103214950765672 +21 9.999999997766462 9.999999997766462 9.999999997766462 -0.0069954457806870336 0.9888131084284681 -0.09413955816471489 -0.11548785185859346 +22 9.999999997766462 9.999999997766462 9.999999997766462 0.029336230851923526 0.9805894852440379 -0.19236800606724952 -0.02404573205262194 +23 9.999999997766462 9.999999997766462 9.999999997766462 0.03080980270092377 0.872234086776475 -0.4869211139732921 0.03415088124407873 +24 9.999999997766462 9.999999997766462 9.999999997766462 0.007237815450514786 0.690265186998662 -0.7210993183911308 0.05913847022922672 +25 9.999999997766462 9.999999997766462 9.999999997766462 0.06694683426684143 -0.46894411325316443 0.8712038661029582 -0.12889283810247346 +26 9.999999997766462 9.999999997766462 9.999999997766462 0.07581973147109407 -0.10215114654759445 0.9759556607577902 -0.17699451916228467 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.8type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.8type new file mode 100644 index 0000000000..a70a71c866 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.8type @@ -0,0 +1,136 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +26 atoms +8 atom types +24 bonds +1 bond types +26 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 +5 315.8376 +6 315.8376 +7 315.8376 +8 315.8376 + +Atoms # hybrid + +1 1 -5.088903454828145 -4.022006630398617 0.979450832492054 1 1 1.0016462505133576 0 0 0 +2 2 -3.073273348143933 -6.886121795405585 4.2637967191149935 1 1 1.0016462505133576 0 0 0 +3 3 -1.6015249052848957 -7.954971258517993 7.983259491779774 1 1 1.0016462505133576 0 0 0 +4 4 1.6004494372303046 -7.502206000462345 11.142183230976523 1 1 1.0016462505133576 0 0 0 +5 5 3.9762269824284777 -5.378694720128274 14.092706034736517 1 1 1.0016462505133576 0 0 0 +6 6 5.244098183685422 -2.0736999117014334 17.034635513902522 1 1 1.0016462505133576 0 0 0 +7 7 4.66434547759629 0.9057195140116471 20.406471315843888 1 1 1.0016462505133576 0 0 0 +8 8 3.3770131096003007 2.884613516099349 24.32212902640886 1 1 1.0016462505133576 0 0 0 +9 1 0.7795485088930724 2.8596780468864993 27.93316866219941 1 1 1.0016462505133576 0 0 0 +10 2 -2.220644638122167 1.9976911283301424 30.852747566202943 1 1 1.0016462505133576 0 0 0 +11 7 -3.752108563283866 -0.36118973532266224 34.56060757623137 1 1 1.0016462505133576 0 0 0 +12 8 -4.0981351277114095 -3.3336637232155737 38.03472139175804 1 1 1.0016462505133576 0 0 0 +13 1 -2.580860807366316 -5.296690457458744 41.65233354663661 1 1 1.0016462505133576 0 0 0 +14 4 3.11235736590125 3.9787921540654274 41.61858344700847 2 1 1.0016462505133576 0 0 0 +15 5 4.972174868431865 1.22026293032667 39.080053199424356 2 1 1.0016462505133576 0 0 0 +16 6 6.193349083696695 -1.843990009872412 35.70127548826449 2 1 1.0016462505133576 0 0 0 +17 3 4.85045978654294 -5.086115266816092 32.287814957190825 2 1 1.0016462505133576 0 0 0 +18 4 2.7413887948469777 -6.6667612407190076 28.945688671744993 2 1 1.0016462505133576 0 0 0 +19 5 0.23801913694460985 -6.962572452460229 24.638294488589953 2 1 1.0016462505133576 0 0 0 +20 6 -2.929295143505978 -5.793156995357843 22.155368377440084 2 1 1.0016462505133576 0 0 0 +21 7 -4.874287161624311 -2.6868984302083723 19.162406167006097 2 1 1.0016462505133576 0 0 0 +22 8 -4.466038023713098 -0.16009445500929992 14.199167217812603 2 1 1.0016462505133576 0 0 0 +23 1 -3.805032901797115 1.3047989425274054 9.939919176722297 2 1 1.0016462505133576 0 0 0 +24 2 -0.3645313828582167 2.0504253339486334 6.749830838323167 2 1 1.0016462505133576 0 0 0 +25 3 2.8696234661228 1.1843850873648512 3.5779840008575166 2 1 1.0016462505133576 0 0 0 +26 4 4.584052070339748 -2.4162961106383802 0.4178747538604132 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 -0.0007092826233374404 -0.0011683182237858898 0.0009345415878891811 -0.19711297351977997 0.3471662755040702 1.1876949496899232 +2 0.0001692806579311005 0.001454411904318072 -0.0009132068521112497 0.40085230919108755 -0.18887849087800404 0.047091827325408245 +3 0.00026721094548725233 -0.0018474107413693995 -7.33687581476124e-05 0.46267958346439353 1.0098887515959383 0.6393407481151142 +4 0.0005530692647148845 6.276724836348722e-05 0.0011760622369354724 0.485473149019376 -1.016731064060453 0.4763136256195711 +5 0.0010959077967915062 -0.002073578927849095 0.0009200279724368436 1.0623586979165884 1.065939836735458 -1.5037672467577814 +6 -0.0011992989214254961 -0.0008200232774176946 -1.878586889584186e-05 0.2637939462292815 0.9503989065450423 -1.6260870297579495 +7 0.0006177535901987009 0.000518919774167013 0.0003998839732602718 -0.6408171281169938 0.36348341926995353 -1.375803360797847 +8 0.00016059142531900045 -0.0006450606532728585 0.0008669204672450051 -0.7477778258878353 0.47361246994539824 -0.5810846842200627 +9 8.231216517048786e-05 6.015188190262039e-05 6.125792756154739e-05 -0.4607197796707098 0.5637456934375974 0.26087415190460156 +10 -0.000500147138046807 -0.000463066044342822 0.000355851169196805 -0.36328886676626787 -0.43369687106567045 0.5273136714151697 +11 0.0007757175683907118 -8.926233267161596e-05 -0.0008385947169209714 -0.4808110547195639 0.46086842856246785 -1.2339214306000716 +12 -0.001263650191118318 0.00028219137594863816 -0.0014126973797773772 0.3775783079049196 -0.1807429862945671 2.0452684483124046 +13 -3.2579866050976174e-05 0.0002635521160422669 0.0004611578260851882 -0.7261457161482728 -0.9102614938022983 -0.950223070000176 +14 -0.0004505866261683952 0.0009690259297353478 -0.0013620790360894626 0.7053189033188233 0.2384556381419323 0.771670025066328 +15 0.0011631309106043411 0.00044570587091719976 8.76640977124226e-05 0.6336939456886027 0.23680623944908769 0.16348552253269122 +16 -6.374073980270027e-05 -0.0002931008886831666 0.001121388312515121 -0.22078626344978855 0.4828157321900567 -1.5155692478249987 +17 -0.0010186027342478764 -0.002155869929612435 -0.0002602846290421834 -0.7045426361887308 -0.35130535920917716 -1.3344634305851248 +18 0.0013185658893551267 2.047723112341404e-05 -0.0005696586063762746 -1.6060222297755182 0.09031942024852611 0.9877781291576422 +19 -0.0014036986693625635 0.0012719382904391608 1.897600955961397e-05 0.9208051089916969 -1.6695360996503725 0.9680334678576618 +20 -0.0017040889747209288 0.00025337668854442876 -0.0001691840039087206 -0.5820811149791364 -0.6584676155867104 -0.13895286467266474 +21 -0.0012832301288169161 0.00023432762658239688 0.0004175391014650396 -0.368479743293301 -0.13070387294699928 -0.7972536298008709 +22 0.000425865764618422 0.0005323528439718917 -0.00037084207215630813 -1.987484231007066 -0.8187640783546725 0.8567029127863278 +23 -0.0004662057261624694 -0.0009522140435800978 0.0009625566807134454 0.07570418552326717 -1.5530387610102858 1.0623583182518839 +24 -0.0008020353772621954 0.0006130763545177365 0.000256600283460346 -0.4133480645752746 -1.123177366593782 0.34895664453469977 +25 -0.0007357778484794694 0.0004842720240985607 -0.0010361169830474496 0.23875324331203535 -0.5925750420871833 0.1484289925046781 +26 -0.000301663155222858 0.001775092432198598 -0.0009822913284976214 0.0628202961121918 0.11750852756815655 -0.8762490863383418 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 8 9 +9 1 9 10 +10 1 10 11 +11 1 11 12 +12 1 12 13 +13 1 14 15 +14 1 15 16 +15 1 16 17 +16 1 17 18 +17 1 18 19 +18 1 19 20 +19 1 20 21 +20 1 21 22 +21 1 22 23 +22 1 23 24 +23 1 24 25 +24 1 25 26 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9970278940278272 0.0014876174054512252 0.0750547523448584 0.017319055267040844 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9059171712388804 0.007913225291438054 0.04634256838354512 0.42083705406683053 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.7657426991864452 0.028071560533125216 0.13224385975981257 0.6287779160305484 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5238981696613685 0.0516703526741727 0.1609645534282743 0.8348360887142046 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.30973290897949424 0.0750672191209306 0.23962885621884192 0.9170651279902646 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.050269263744563454 0.08142241031464711 0.09584085715741358 0.9907865170259763 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.3805122714271814 0.08965734720629535 0.057827749665601925 0.9186010683391725 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.6066322463100545 0.015286960797006149 0.035984536832974555 0.7940206166563465 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.771660293819677 0.02607541526374929 -0.08047223278265907 -0.6303845520092687 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.9119628434851113 0.03686258000931541 -0.11017000132786052 -0.3934812487336936 +11 9.999999997766462 9.999999997766462 9.999999997766462 0.9917294290821066 0.05835078551401739 -0.08073737536574405 -0.08092837290732445 +12 9.999999997766462 9.999999997766462 9.999999997766462 0.9763527785523285 0.06753089597617556 0.004847281702108697 0.205307899901351 +13 9.999999997766462 9.999999997766462 9.999999997766462 0.8553397145502984 0.1399133966151149 0.07233200118835512 0.49354462388392356 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.014416326682630282 -0.533642571147991 0.8442695396252617 0.04718813669228716 +15 9.999999997766462 9.999999997766462 9.999999997766462 0.14095892784917538 -0.2201285495070387 0.9406003462562982 -0.21666792788520955 +16 9.999999997766462 9.999999997766462 9.999999997766462 0.07323967796304806 0.05035907488974361 0.963136526452943 -0.2539053850556888 +17 9.999999997766462 9.999999997766462 9.999999997766462 0.030254986187638885 0.39195467212588947 0.9164794947567249 -0.07430684019611289 +18 9.999999997766462 9.999999997766462 9.999999997766462 -0.03080283760241768 0.6526511470205414 0.7481495879677094 -0.11562810865943304 +19 9.999999997766462 9.999999997766462 9.999999997766462 -0.09450197979153381 0.7469150592813072 0.6556128255138505 -0.0579576833217777 +20 9.999999997766462 9.999999997766462 9.999999997766462 -0.12903334341475137 0.9222523214328698 0.3501336268694509 -0.10103214950765672 +21 9.999999997766462 9.999999997766462 9.999999997766462 -0.0069954457806870336 0.9888131084284681 -0.09413955816471489 -0.11548785185859346 +22 9.999999997766462 9.999999997766462 9.999999997766462 0.029336230851923526 0.9805894852440379 -0.19236800606724952 -0.02404573205262194 +23 9.999999997766462 9.999999997766462 9.999999997766462 0.03080980270092377 0.872234086776475 -0.4869211139732921 0.03415088124407873 +24 9.999999997766462 9.999999997766462 9.999999997766462 0.007237815450514786 0.690265186998662 -0.7210993183911308 0.05913847022922672 +25 9.999999997766462 9.999999997766462 9.999999997766462 0.06694683426684143 -0.46894411325316443 0.8712038661029582 -0.12889283810247346 +26 9.999999997766462 9.999999997766462 9.999999997766462 0.07581973147109407 -0.10215114654759445 0.9759556607577902 -0.17699451916228467 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/generate_unique.py b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/generate_unique.py new file mode 100644 index 0000000000..330215bd80 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/generate_unique.py @@ -0,0 +1,828 @@ +#!/usr/bin/env python +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ +""" +""" +Creates unique base-pairings to avoid asymmetrical H-bonds. + +Modified to create the bead wall setup. +N_BEADS is the number of beads along one direction, the final system will have N_BEADS^2 beads in the wall. N_BEADS should be set to be odd number. +""" + + +#Define number of base-pairs per turn for B-form DNA +N = 10.5 +#Define distance between the big bead and the centre of mass of the last base-pair +BEAD_OFFSET = 2.0 +WALL_PARTICLE_SIZE = 2.0 +N_BEADS = 11 + +#Number of unique base type groups (1-4) ACGT counts as one group +N_BASE_TYPES = 20 + + +""" +Import basic modules +""" +import sys, os, timeit + +from timeit import default_timer as timer +start_time = timer() +""" +Try to import numpy; if failed, import a local version mynumpy +which needs to be provided +""" +try: + import numpy as np +except: + print("numpy not found. Exiting.", file=sys.stderr) + sys.exit(1) + +""" +Check that the required arguments (box offset and size in simulation units +and the sequence file were provided +""" +try: + box_offset = float(sys.argv[1]) + box_length = float(sys.argv[2]) + infile = sys.argv[3] + if len(sys.argv) == 4: + topo = 'strand' + lk = 0 + elif len(sys.argv) == 5: + topo = 'strand' + lk = int(sys.argv[4]) + +except: + print("Usage: %s <%s> <%s> <%s> <%s> " % (sys.argv[0], \ + "box offset", "box length", "file with sequences", "[Lk]"), file=sys.stderr) + sys.exit(1) +box = np.array ([box_length, box_length, box_length]) + +""" +Try to open the file and fail gracefully if file cannot be opened +""" +try: + inp = open (infile, 'r') + inp.close() +except: + print("Could not open file '%s' for reading. \ + Aborting." % infile, file=sys.stderr) + sys.exit(2) + +# return parts of a string +def partition(s, d): + if d in s: + sp = s.split(d, 1) + return sp[0], d, sp[1] + else: + return s, "", "" + +""" +Define the model constants +""" +# set model constants +PI = np.pi +POS_BASE = 0.4 +POS_BACK = -0.4 +EXCL_RC1 = 0.711879214356 +EXCL_RC2 = 0.335388426126 +EXCL_RC3 = 0.52329943261 + +""" +Define auxiliary variables for the construction of a helix +""" +# center of the double strand +COM_CENTRE_DS = POS_BASE + 0.2 + +# ideal rise between two consecutive nucleotides on the +# same strand which are to be base paired in a duplex +BASE_BASE = 0.3897628551303122 + +# cutoff distance for overlap check +RC2 = 16 + +# squares of the excluded volume distances for overlap check +RC2_BACK = EXCL_RC1**2 +RC2_BASE = EXCL_RC2**2 +RC2_BACK_BASE = EXCL_RC3**2 + +# enumeration to translate from letters to numbers and vice versa +number_to_base = {1 : 'A', 2 : 'C', 3 : 'G', 4 : 'T'} +base_to_number = {'A' : 1, 'a' : 1, 'C' : 2, 'c' : 2, + 'G' : 3, 'g' : 3, 'T' : 4, 't' : 4} + +# auxiliary arrays +positions = [] +a1s = [] +a3s = [] +quaternions = [] + +newpositions = [] +newa1s = [] +newa3s = [] + +basetype = [] +strandnum = [] + +bonds = [] + +""" +Convert local body frame to quaternion DOF +""" +def exyz_to_quat (mya1, mya3): + + mya2 = np.cross(mya3, mya1) + myquat = [1,0,0,0] + + q0sq = 0.25 * (mya1[0] + mya2[1] + mya3[2] + 1.0) + q1sq = q0sq - 0.5 * (mya2[1] + mya3[2]) + q2sq = q0sq - 0.5 * (mya1[0] + mya3[2]) + q3sq = q0sq - 0.5 * (mya1[0] + mya2[1]) + + # some component must be greater than 1/4 since they sum to 1 + # compute other components from it + + if q0sq >= 0.25: + myquat[0] = np.sqrt(q0sq) + myquat[1] = (mya2[2] - mya3[1]) / (4.0*myquat[0]) + myquat[2] = (mya3[0] - mya1[2]) / (4.0*myquat[0]) + myquat[3] = (mya1[1] - mya2[0]) / (4.0*myquat[0]) + elif q1sq >= 0.25: + myquat[1] = np.sqrt(q1sq) + myquat[0] = (mya2[2] - mya3[1]) / (4.0*myquat[1]) + myquat[2] = (mya2[0] + mya1[1]) / (4.0*myquat[1]) + myquat[3] = (mya1[2] + mya3[0]) / (4.0*myquat[1]) + elif q2sq >= 0.25: + myquat[2] = np.sqrt(q2sq) + myquat[0] = (mya3[0] - mya1[2]) / (4.0*myquat[2]) + myquat[1] = (mya2[0] + mya1[1]) / (4.0*myquat[2]) + myquat[3] = (mya3[1] + mya2[2]) / (4.0*myquat[2]) + elif q3sq >= 0.25: + myquat[3] = np.sqrt(q3sq) + myquat[0] = (mya1[1] - mya2[0]) / (4.0*myquat[3]) + myquat[1] = (mya3[0] + mya1[2]) / (4.0*myquat[3]) + myquat[2] = (mya3[1] + mya2[2]) / (4.0*myquat[3]) + + norm = 1.0/np.sqrt(myquat[0]*myquat[0] + myquat[1]*myquat[1] + \ + myquat[2]*myquat[2] + myquat[3]*myquat[3]) + myquat[0] *= norm + myquat[1] *= norm + myquat[2] *= norm + myquat[3] *= norm + + return np.array([myquat[0],myquat[1],myquat[2],myquat[3]]) + +""" +Adds a strand to the system by appending it to the array of previous strands +""" +def add_strands (mynewpositions, mynewa1s, mynewa3s): + overlap = False + + # This is a simple check for each of the particles where for previously + # placed particles i we check whether it overlaps with any of the + # newly created particles j + + print("## Checking for overlaps", file=sys.stdout) + + for i in range(len(positions)): + + p = positions[i] + pa1 = a1s[i] + + for j in range (len(mynewpositions)): + + q = mynewpositions[j] + qa1 = mynewa1s[j] + + # skip particles that are anyway too far away + dr = p - q + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) > RC2: + continue + + # base site and backbone site of the two particles + p_pos_back = p + pa1 * POS_BACK + p_pos_base = p + pa1 * POS_BASE + q_pos_back = q + qa1 * POS_BACK + q_pos_base = q + qa1 * POS_BASE + + # check for no overlap between the two backbone sites + dr = p_pos_back - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK: + overlap = True + + # check for no overlap between the two base sites + dr = p_pos_base - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BASE: + overlap = True + + # check for no overlap between backbone site of particle p + # with base site of particle q + dr = p_pos_back - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # check for no overlap between base site of particle p and + # backbone site of particle q + dr = p_pos_base - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # exit if there is an overlap + if overlap: + return False + + # append to the existing list if no overlap is found + if not overlap: + + for p in mynewpositions: + positions.append(p) + for p in mynewa1s: + a1s.append (p) + for p in mynewa3s: + a3s.append (p) + # calculate quaternion from local body frame and append + for ia in range(len(mynewpositions)): + mynewquaternions = exyz_to_quat(mynewa1s[ia],mynewa3s[ia]) + quaternions.append(mynewquaternions) + + return True + +""" +Calculate angle of rotation site to site +""" +def get_angle(bp): + #n, minimal number of bases per turn + n = 10.5 + found = False + while found == False: + turns = bp/n + diff = abs( turns - round(turns)) + if diff < 0.03: + found = True + turns = round(turns)+lk + angle = (360*turns)/bp + angle = round (angle,2) + #angle =round( 360/n,2) + elif n > 11.5: + angle = 35.9 + found = True + else: + n += 0.02 + return angle + + +def get_angle2(bp): + turns = bp/N + lk + angle = (360*turns)/bp + + return angle + + + +""" +Returns the rotation matrix defined by an axis and angle +""" +def get_rotation_matrix(axis, anglest, nbp=0): + # The argument anglest can be either an angle in radiants + # (accepted types are float, int or np.float64 or np.float64) + # or a tuple [angle, units] where angle is a number and + # units is a string. It tells the routine whether to use degrees, + # radiants (the default) or base pairs turns. + if not isinstance (anglest, (np.float64, np.float32, float, int)): + if len(anglest) > 1: + if anglest[1] in ["degrees", "deg", "o"]: + angle = (np.pi / 180.) * (anglest[0]) + elif anglest[1] in ["bp"]: + if nbp == 0: + angle = int(anglest[0]) * (np.pi / 180.) * (35.9) + else: + ang = get_angle2(nbp) + angle = int(anglest[0]) * (np.pi / 180.) * (ang) + else: + angle = float(anglest[0]) + else: + angle = float(anglest[0]) + else: + angle = float(anglest) # in degrees (?) + + axis = np.array(axis) + axis /= np.sqrt(np.dot(axis, axis)) + + ct = np.cos(angle) + st = np.sin(angle) + olc = 1. - ct + x, y, z = axis + + return np.array([[olc*x*x+ct, olc*x*y-st*z, olc*x*z+st*y], + [olc*x*y+st*z, olc*y*y+ct, olc*y*z-st*x], + [olc*x*z-st*y, olc*y*z+st*x, olc*z*z+ct]]) + +""" +Generates the position and orientation vectors of a +(single or double) strand from a sequence string +""" +def generate_strand(bp, sequence=None, start_pos=np.array([0, 0, 0]), \ + dir=np.array([0, 0, 1]), perp=False, double=True, rot=0.): + # generate empty arrays + mynewpositions, mynewa1s, mynewa3s = [], [], [] + + # cast the provided start_pos array into a numpy array + start_pos = np.array(start_pos, dtype=float) + + # overall direction of the helix + dir = np.array(dir, dtype=float) + #if sequence == None: + # sequence = np.random.randint(1, 5, bp) + + # the elseif here is most likely redundant + #elif len(sequence) != bp: + # n = bp - len(sequence) + # sequence += np.random.randint(1, 5, n) + # print("sequence is too short, adding %d random bases" % n, file=sys.stderr) + + # normalize direction + dir_norm = np.sqrt(np.dot(dir,dir)) + if dir_norm < 1e-10: + print("direction must be a valid vector,\ + defaulting to (0, 0, 1)", file=sys.stderr) + dir = np.array([0, 0, 1]) + else: dir /= dir_norm + + # find a vector orthogonal to dir to act as helix direction, + # if not provided switch off random orientation + if perp is None or perp is False: + v1 = np.random.random_sample(3) + # comment in to suppress randomized base vector + v1 = [1,0,0] + v1 -= dir * (np.dot(dir, v1)) + v1 /= np.sqrt(sum(v1*v1)) + else: + v1 = perp; + + # generate rotational matrix representing the overall rotation of the helix + R0 = get_rotation_matrix(dir, rot) + + # rotation matrix corresponding to one step along the helix + R = get_rotation_matrix(dir, [1, "bp"],bp) + + # set the vector a1 (backbone to base) to v1 + a1 = v1 + + # apply the global rotation to a1 + a1 = np.dot(R0, a1) + + # set the position of the fist backbone site to start_pos + rb = np.array(start_pos) + + # set a3 to the direction of the helix + a3 = dir + + for i in range(bp): + # work out the position of the centre of mass of the nucleotide + rcom = rb - COM_CENTRE_DS * a1 + + # append to newpositions + mynewpositions.append(rcom) + mynewa1s.append(a1) + mynewa3s.append(a3) + + # if we are not at the end of the helix, we work out a1 and rb for the + # next nucleotide along the helix + if i != bp - 1: + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + # if we are working on a double strand, we do a cycle similar + # to the previous one but backwards + if double == True: + a1 = -a1 + a3 = -dir + R = R.transpose() + for i in range(bp): + rcom = rb - COM_CENTRE_DS * a1 + mynewpositions.append (rcom) + mynewa1s.append (a1) + mynewa3s.append (a3) + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + + #Calculate the positions of the bead wall + + last_base1 = mynewpositions[int( len(mynewpositions)/2 - 1) ] + last_base2 = mynewpositions[int( len(mynewpositions)/2) ] + mid_point = (last_base1 + last_base2) / 2 + + NN = N_BEADS**2 + p1 = [mid_point[0] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[1] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[2] + BEAD_OFFSET ] + for i in range(N_BEADS): + for j in range(N_BEADS): + position = [ p1[0] + 2*i*WALL_PARTICLE_SIZE, p1[1] + 2*j*WALL_PARTICLE_SIZE, p1[2]] + mynewa1s.append([1,0,0]) + mynewa3s.append([1,0,0]) + mynewpositions.append(position) + + assert (len (mynewpositions) > 0) + + return [mynewpositions, mynewa1s, mynewa3s] + + + +""" +Main function for this script. +Reads a text file with the following format: +- Each line contains the sequence for a single strand (A,C,G,T) +- Lines beginning with the keyword 'DOUBLE' produce double-stranded DNA + +Ex: Two ssDNA (single stranded DNA) +ATATATA +GCGCGCG + +Ex: Two strands, one double stranded, the other single stranded. +DOUBLE AGGGCT +CCTGTA + +""" + +def read_strands(filename): + try: + infile = open (filename) + except: + print("Could not open file '%s'. Aborting." % filename, file=sys.stderr) + sys.exit(2) + + # This block works out the number of nucleotides and strands by reading + # the number of non-empty lines in the input file and the number of letters, + # taking the possible DOUBLE keyword into account. + nstrands, nnucl, nbonds = 0, 0, 0 + lines = infile.readlines() + for line in lines: + line = line.upper().strip() + if len(line) == 0: + continue + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + print("## Found duplex of %i base pairs" % length, file=sys.stdout) + nnucl += 2*length + nstrands += 2 + nbonds+= 2*length + + else: + line = line.split()[0] + length = len(line) + print("## Found single strand of %i bases" % length, file=sys.stdout) + nnucl += length + nstrands += 1 + if topo == 'ring': + nbonds =+ length + else: + nbonds += length+1 + # rewind the sequence input file + infile.seek(0) + + print("## nstrands, nnucl = ", nstrands, nnucl, file=sys.stdout) + + # generate the data file in LAMMPS format + try: + out = open ("data.oxdna", "w") + except: + print("Could not open data file for writing. Aborting.", file=sys.stderr) + sys.exit(2) + + lines = infile.readlines() + nlines = len(lines) + i = 1 + myns = 0 + noffset = 1 + + for line in lines: + line = line.upper().strip() + + # skip empty lines + if len(line) == 0: + i += 1 + continue + + # block for duplexes: last argument of the generate function + # is set to 'True' + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + seq = [(base_to_number[x]) for x in line] + seq = np.array(seq,dtype=int) + n_a, n_c, n_g, n_t = 0, 0, 0, 0 + for s in range(seq.size): + if seq[s] == 1: + n_a += 1 + elif seq[s] == 2: + n_c += 1 + elif seq[s] ==3: + n_g += 1 + elif seq[s] == 4: + n_t += 1 + smallest_n_bases = n_c + if n_a < n_c: + smallest_n_bases = n_a + if smallest_n_bases > n_t: + smallest_n_bases = n_t + if smallest_n_bases > n_g: + smallest_n_bases = n_g + + if smallest_n_bases < N_BASE_TYPES: + print('## Not enough occurrences of base types in the sequence for ' + str(N_BASE_TYPES)) + print('## unique base types, switching to ' + str(smallest_n_bases) + ' unique types') + else: + smallest_n_bases = N_BASE_TYPES + + a, c, g, t = -3, -2, -1, 0 + for s in range(seq.size): + if seq[s] == 1: + if a < (smallest_n_bases*4-3): + a += 4 + else: + a = 1 + seq[s] = a + + elif seq[s] == 2: + if c < (smallest_n_bases*4-2): + c += 4 + else: + c = 2 + seq[s] = c + + elif seq[s] == 3: + if g < (smallest_n_bases*4-1): + g += 4 + else: + g = 3 + seq[s] = g + elif seq[s] == 4: + if t < (smallest_n_bases*4): + t += 4 + else: + t = 4 + seq[s] = t + + + + myns += 1 + + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + noffset += length + + # create the sequence of the second strand as made of + # complementary bases + #seq2 = [5-s for s in seq] + seq2 = seq + for s in range(seq2.size): + if seq2[s]%4 == 1: + seq2[s] += 3 + elif seq2[s]%4 == 2: + seq2[s] += 1 + elif seq2[s]%4 == 3: + seq2[s] -= 1 + elif seq2[s]%4 == 0: + seq2[s] -= 3 + + #seq2.reverse() + + myns += 1 + + for b in range(length): + basetype.append(seq2[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + #create wall bead types + bead_type = 4*smallest_n_bases + 1 + for i in range(N_BEADS**2): + + basetype.append(bead_type) + basetype.append(bead_type) + strandnum.append(bead_type) + strandnum.append(bead_type) + #bonds.append([length, noffset + length]) + #bonds.append([length+1, noffset + length]) + + noffset += length + + print("## Created duplex of %i bases" % (2*length), file=sys.stdout) + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomize + com = [0,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomize + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + # use the generate function defined above to create + # the position and orientation vector of the strand + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + + # generate a new position for the strand until it does not overlap + # with anything already present + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + print("## Trying %i" % i, file=sys.stdout) + end = timer() + print("## Added duplex of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (2*length, i, nlines, end-start, len(positions), nnucl), file=sys.stdout) + + # block for single strands: last argument of the generate function + # is set to 'False' + else: + length = len(line) + seq = [(base_to_number[x]) for x in line] + + myns += 1 + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + if topo == 'ring': + bondpair = [noffset, noffset + length-1] + bonds.append(bondpair) + noffset += length + + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomize + com = [-30,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomize + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + print("## Created single strand of %i bases" % length, file=sys.stdout) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + print("## Trying %i" % (i), file=sys.stdout) + end = timer() + print("## Added single strand of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (length, i, nlines, end-start,len(positions), nnucl), file=sys.stdout) + + i += 1 + + # sanity check + #if not len(positions) == nnucl: + # print(len(positions), nnucl) + # raise AssertionError + nnucl = nnucl + (N_BEADS**2) + nbonds -= 4 + + out.write('# LAMMPS data file\n') + out.write('%d atoms\n' % nnucl) + out.write('%d ellipsoids\n' % nnucl) + out.write('%d bonds\n' % nbonds) + out.write('\n') + out.write('%d atom types\n' %bead_type ) + out.write('1 bond types\n') + out.write('\n') + out.write('# System size\n') + out.write('%f %f xlo xhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f ylo yhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f zlo zhi\n' % (0,box_length)) + + #out.write('\n') + #out.write('Masses\n') + #out.write('\n') + #out.write('1 3.1575\n') + #out.write('2 3.1575\n') + #out.write('3 3.1575\n') + #out.write('4 3.1575\n') + #out.write('5 3.1575\n') + + # for each nucleotide print a line under the headers + # Atoms, Velocities, Ellipsoids and Bonds + out.write('\n') + out.write(\ + '# Atom-ID, type, position, molecule-ID, ellipsoid flag, density\n') + out.write('Atoms\n') + out.write('\n') + + for i in range(nnucl): + out.write('%d %d %22.15le %22.15le %22.15le %d 1 1\n' \ + % (i+1, basetype[i], \ + positions[i][0], positions[i][1], positions[i][2], \ + strandnum[i])) + + out.write('\n') + out.write('# Atom-ID, translational, rotational velocity\n') + out.write('Velocities\n') + out.write('\n') + + for i in range(nnucl): + out.write("%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,0.0,0.0,0.0,0.0,0.0,0.0)) + + out.write('\n') + out.write('# Atom-ID, shape, quaternion\n') + out.write('Ellipsoids\n') + out.write('\n') + + for i in range(nnucl): + out.write(\ + "%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,1.1739845031423408,1.1739845031423408,1.1739845031423408, \ + quaternions[i][0],quaternions[i][1], quaternions[i][2],quaternions[i][3])) + + out.write('\n') + out.write('# Bond topology\n') + out.write('Bonds\n') + out.write('\n') + + for i in range(nbonds): + if i < nbonds-2: + out.write("%d %d %d %d\n" % (i+1,1,bonds[i][0],bonds[i][1])) + #else: + + #out.write("%d %d %d %d\n" % (i+1,2,bonds[i][0],bonds[i][1])) + + out.close() + + print("## Wrote data to 'data.oxdna'", file=sys.stdout) + print("## DONE", file=sys.stdout) + +# call the above main() function, which executes the program +read_strands (infile) + +end_time=timer() +runtime = end_time-start_time +hours = runtime/3600 +minutes = (runtime-np.rint(hours)*3600)/60 +seconds = (runtime-np.rint(hours)*3600-np.rint(minutes)*60)%60 +print("## Total runtime %ih:%im:%.2fs" % (hours,minutes,seconds), file=sys.stdout) diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type new file mode 100644 index 0000000000..f88547c423 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type @@ -0,0 +1,87 @@ +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type new file mode 100644 index 0000000000..c3bf6ee207 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type @@ -0,0 +1,87 @@ +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 new file mode 100644 index 0000000000..c468ee24ff --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 22.8379863364631 | erot = 20.8727077214658 | epot = -223.40247948455 | etot = -179.691785426621 +2000 ekin = 22.7811305214841 | erot = 22.642319354707 | epot = -224.256117760205 | etot = -178.832667884014 +3000 ekin = 23.3007102476489 | erot = 24.7866780853993 | epot = -225.012681837824 | etot = -176.925293504776 +4000 ekin = 22.7903421051578 | erot = 24.569247173836 | epot = -225.53962239349 | etot = -178.180033114497 +5000 ekin = 22.19925646023 | erot = 25.6289473462429 | epot = -225.721034396187 | etot = -177.892830589714 +6000 ekin = 22.3860723428343 | erot = 25.7078570981677 | epot = -225.520727206183 | etot = -177.426797765181 +7000 ekin = 22.6093903901514 | erot = 24.8279594754098 | epot = -225.139767140542 | etot = -177.702417274981 +8000 ekin = 22.3366506221221 | erot = 25.3490822995746 | epot = -224.659830672346 | etot = -176.97409775065 +9000 ekin = 22.1017491922176 | erot = 23.8561173282126 | epot = -224.102470196007 | etot = -178.144603675577 +10000 ekin = 21.3469487217786 | erot = 23.034985278251 | epot = -223.591750396367 | etot = -179.209816396337 +11000 ekin = 20.5717104541852 | erot = 24.8615565294047 | epot = -223.484019303241 | etot = -178.050752319652 +12000 ekin = 20.411935484151 | erot = 25.1271441409211 | epot = -223.751373801975 | etot = -178.212294176903 +13000 ekin = 20.2798810279148 | erot = 24.281806390477 | epot = -224.390777503839 | etot = -179.829090085447 +14000 ekin = 19.6242363441233 | erot = 26.8542751690783 | epot = -225.215820819941 | etot = -178.73730930674 +15000 ekin = 20.0818097074935 | erot = 29.2937195480841 | epot = -226.167773981604 | etot = -176.792244726026 +16000 ekin = 19.6823418822516 | erot = 30.3811175824271 | epot = -227.408076260742 | etot = -177.344616796063 +17000 ekin = 19.5450698280734 | erot = 32.5391774659612 | epot = -228.808347823448 | etot = -176.724100529413 +18000 ekin = 20.0756319264279 | erot = 33.5672084608192 | epot = -230.110512386278 | etot = -176.467671999031 +19000 ekin = 19.6603874622079 | erot = 32.528542938808 | epot = -231.207417420873 | etot = -179.018487019857 +20000 ekin = 19.5984395633796 | erot = 31.3606067961676 | epot = -232.171981685224 | etot = -181.212935325677 +21000 ekin = 19.8375798064082 | erot = 31.8939937172914 | epot = -232.880097232772 | etot = -181.148523709072 +22000 ekin = 19.9286085655832 | erot = 30.5391742384594 | epot = -233.322303895413 | etot = -182.85452109137 +23000 ekin = 20.1661434732298 | erot = 30.6973170954371 | epot = -233.687536932121 | etot = -182.824076363455 +24000 ekin = 20.5065436368894 | erot = 30.0297091428477 | epot = -233.956998583432 | etot = -183.420745803695 +25000 ekin = 20.529858609709 | erot = 27.1945410830961 | epot = -233.994416252181 | etot = -186.270016559376 +26000 ekin = 20.699035687076 | erot = 29.09174515188 | epot = -233.720969470337 | etot = -183.930188631381 +27000 ekin = 20.7350777764672 | erot = 28.5961324745054 | epot = -233.307821216305 | etot = -183.976610965332 +28000 ekin = 21.1532240716935 | erot = 27.7486079543453 | epot = -232.966688262262 | etot = -184.064856236223 +29000 ekin = 21.3118506902676 | erot = 25.736471201621 | epot = -232.759622611367 | etot = -185.711300719478 +30000 ekin = 20.9513131899827 | erot = 26.876741160358 | epot = -232.673474007172 | etot = -184.845419656831 +31000 ekin = 21.3216486612277 | erot = 26.2777465254033 | epot = -232.609223688159 | etot = -185.009828501528 +32000 ekin = 22.0969166841928 | erot = 24.7959897585166 | epot = -232.612526553891 | etot = -185.719620111181 +33000 ekin = 22.875370966078 | erot = 24.1467590540463 | epot = -232.688992091586 | etot = -185.666862071462 +34000 ekin = 23.5405053823873 | erot = 22.7415684492007 | epot = -232.615611352503 | etot = -186.333537520915 +35000 ekin = 23.7257555349787 | erot = 26.8191624133874 | epot = -232.23498680623 | etot = -181.690068857864 +36000 ekin = 23.2515945340346 | erot = 23.8280794869285 | epot = -231.753024246269 | etot = -184.673350225306 +37000 ekin = 23.8513426401361 | erot = 25.6368246142449 | epot = -231.060980894716 | etot = -181.572813640335 +38000 ekin = 23.8781935722645 | erot = 22.7747736894791 | epot = -230.152104757751 | etot = -183.499137496008 +39000 ekin = 23.3884393320053 | erot = 22.6925700673075 | epot = -229.140534316443 | etot = -183.05952491713 +40000 ekin = 22.7413687353909 | erot = 21.4736378452411 | epot = -228.265631373339 | etot = -184.050624792707 +41000 ekin = 23.2348935054145 | erot = 21.0108525021673 | epot = -227.75573531584 | etot = -183.509989308258 +42000 ekin = 23.3940171890425 | erot = 22.1904243568237 | epot = -227.643506146239 | etot = -182.059064600373 +43000 ekin = 23.2681022018539 | erot = 21.7837756583263 | epot = -227.855518729869 | etot = -182.803640869689 +44000 ekin = 23.5393535337972 | erot = 20.7730908198455 | epot = -228.246566278463 | etot = -183.93412192482 +45000 ekin = 24.1405649747358 | erot = 20.1728652780817 | epot = -228.807425059799 | etot = -184.493994806982 +46000 ekin = 24.585245817982 | erot = 21.0236670642408 | epot = -229.213686304167 | etot = -183.604773421944 +47000 ekin = 24.1560413910622 | erot = 19.6811193727542 | epot = -229.413234324251 | etot = -185.576073560435 +48000 ekin = 23.5246878727431 | erot = 19.721180663017 | epot = -229.434759182691 | etot = -186.188890646931 +49000 ekin = 23.1670415745661 | erot = 22.5501021659482 | epot = -229.177266193688 | etot = -183.460122453174 +50000 ekin = 22.8223612259816 | erot = 22.567605149626 | epot = -228.600859944765 | etot = -183.210893569157 +51000 ekin = 22.9120987888545 | erot = 21.0527888961203 | epot = -227.77037262561 | etot = -183.805484940635 +52000 ekin = 22.187626079843 | erot = 20.5194847365121 | epot = -226.835169897986 | etot = -184.128059081631 +53000 ekin = 21.3650052806676 | erot = 20.2770735131344 | epot = -225.807155710179 | etot = -184.165076916377 +54000 ekin = 20.4303417025859 | erot = 17.9973021512008 | epot = -224.896097666587 | etot = -186.468453812801 +55000 ekin = 19.714913763396 | erot = 18.5590407326034 | epot = -224.06259658443 | etot = -185.788642088431 +56000 ekin = 19.685159503242 | erot = 20.0732971833202 | epot = -223.279023832763 | etot = -183.520567146201 +57000 ekin = 19.060196259904 | erot = 18.256095629202 | epot = -222.84333391372 | etot = -185.527042024614 +58000 ekin = 18.5841091049986 | erot = 19.1515036320309 | epot = -222.696024269362 | etot = -184.960411532333 +59000 ekin = 18.0414625414599 | erot = 18.2275847003703 | epot = -222.821981249891 | etot = -186.55293400806 +60000 ekin = 18.2103913071538 | erot = 18.4755642418172 | epot = -223.234305836724 | etot = -186.548350287753 +61000 ekin = 17.9869947125514 | erot = 22.4458503852164 | epot = -223.797760245785 | etot = -183.364915148017 +62000 ekin = 18.1431070502485 | erot = 21.7652022985207 | epot = -224.318306232552 | etot = -184.409996883783 +63000 ekin = 17.973357520257 | erot = 21.6688824771829 | epot = -224.735623623494 | etot = -185.093383626054 +64000 ekin = 17.8102495654737 | erot = 21.8723940899094 | epot = -225.323991291355 | etot = -185.641347635972 +65000 ekin = 18.0338529130483 | erot = 22.1181740951059 | epot = -225.877150411024 | etot = -185.72512340287 +66000 ekin = 18.1822893834801 | erot = 21.7465005263719 | epot = -226.185684363613 | etot = -186.256894453761 +67000 ekin = 18.5240194292997 | erot = 23.3964917870366 | epot = -226.365163861592 | etot = -184.444652645256 +68000 ekin = 18.5155376828975 | erot = 20.9719183620335 | epot = -226.451473665725 | etot = -186.964017620794 +69000 ekin = 18.6323014683072 | erot = 20.588171070637 | epot = -226.648083130375 | etot = -187.427610591431 +70000 ekin = 19.5343933745558 | erot = 17.5472322005953 | epot = -226.977679956235 | etot = -189.896054381084 +71000 ekin = 20.2276605685904 | erot = 16.3663260398183 | epot = -227.393323574632 | etot = -190.799336966224 +72000 ekin = 20.3130284812279 | erot = 16.4497414610662 | epot = -228.013381961156 | etot = -191.250612018862 +73000 ekin = 21.0477998518383 | erot = 15.4406791831341 | epot = -228.675590564562 | etot = -192.187111529589 +74000 ekin = 21.7371512650598 | erot = 17.5352725761175 | epot = -229.494527276336 | etot = -190.222103435159 +75000 ekin = 22.6680122759915 | erot = 18.5419401178599 | epot = -230.463408123768 | etot = -189.253455729917 +76000 ekin = 23.0346115082234 | erot = 19.8636379382539 | epot = -231.254905942531 | etot = -188.356656496053 +77000 ekin = 23.2797429827865 | erot = 19.7434715156692 | epot = -231.721208677509 | etot = -188.697994179053 +78000 ekin = 23.4106393811464 | erot = 19.4211385461251 | epot = -231.892259154973 | etot = -189.060481227701 +79000 ekin = 23.4632537757978 | erot = 18.8653049537082 | epot = -231.690998177985 | etot = -189.362439448479 +80000 ekin = 23.3884971334889 | erot = 18.1174271773692 | epot = -231.118174876358 | etot = -189.6122505655 +81000 ekin = 23.5022754315906 | erot = 17.1755695884554 | epot = -230.398467043008 | etot = -189.720622022962 +82000 ekin = 23.0472842217945 | erot = 17.2373445724549 | epot = -229.638468243904 | etot = -189.353839449655 +83000 ekin = 21.5042588722365 | erot = 16.786367445308 | epot = -228.921540236372 | etot = -190.630913918827 +84000 ekin = 22.1329940094216 | erot = 16.2632055631471 | epot = -228.335250260719 | etot = -189.93905068815 +85000 ekin = 20.9154057430379 | erot = 16.6557644544218 | epot = -227.803085954943 | etot = -190.231915757484 +86000 ekin = 20.6981517687592 | erot = 18.6120855140407 | epot = -227.283699712715 | etot = -187.973462429915 +87000 ekin = 20.7059776963377 | erot = 18.1357410469598 | epot = -226.805480829165 | etot = -187.963762085867 +88000 ekin = 20.5112535017457 | erot = 17.8809983821762 | epot = -226.459696318129 | etot = -188.067444434207 +89000 ekin = 20.6525596514182 | erot = 20.4133880492623 | epot = -226.205468820861 | etot = -185.139521120181 +90000 ekin = 20.695293192409 | erot = 20.3370512782838 | epot = -225.953852764959 | etot = -184.921508294267 +91000 ekin = 19.7682690703159 | erot = 23.8787808356902 | epot = -225.655385288229 | etot = -182.008335382223 +92000 ekin = 19.6828792607911 | erot = 22.5766537107148 | epot = -225.535582585193 | etot = -183.276049613687 +93000 ekin = 19.3048520995758 | erot = 20.6317228268703 | epot = -225.547774602348 | etot = -185.611199675902 +94000 ekin = 19.028411935034 | erot = 20.0568093447086 | epot = -225.530355910562 | etot = -186.445134630819 +95000 ekin = 18.5452655948058 | erot = 22.9286015621929 | epot = -225.523849045322 | etot = -184.049981888323 +96000 ekin = 18.3728256439782 | erot = 25.039495486179 | epot = -225.537862748503 | etot = -182.125541618346 +97000 ekin = 17.9426894203414 | erot = 28.5848563795549 | epot = -225.638824537989 | etot = -179.111278738092 +98000 ekin = 17.5850264746273 | erot = 26.5739649306284 | epot = -225.648647927869 | etot = -181.489656522613 +99000 ekin = 17.3808762582936 | erot = 24.7289180187015 | epot = -225.594130307751 | etot = -183.484336030756 +100000 ekin = 17.3273680270292 | erot = 22.7273796979409 | epot = -225.299321148282 | etot = -185.244573423312 +101000 ekin = 17.0042319903592 | erot = 20.8052793029198 | epot = -225.102935121042 | etot = -187.293423827763 +102000 ekin = 17.05502613973 | erot = 21.316603586839 | epot = -224.890904735916 | etot = -186.519275009347 +103000 ekin = 17.2263904973081 | erot = 20.3710964353458 | epot = -224.753273552475 | etot = -187.155786619821 +104000 ekin = 16.7943747317823 | erot = 21.7185799033818 | epot = -224.555386740442 | etot = -186.042432105278 +105000 ekin = 16.6865175024786 | erot = 20.0200455556502 | epot = -224.47221260965 | etot = -187.765649551522 +106000 ekin = 16.5925867843767 | erot = 21.7048075291456 | epot = -224.380087441128 | etot = -186.082693127606 +107000 ekin = 17.2054452998434 | erot = 22.6546685111546 | epot = -224.481631442089 | etot = -184.621517631091 +108000 ekin = 16.9267033337673 | erot = 23.5631418034102 | epot = -224.898081411902 | etot = -184.408236274724 +109000 ekin = 17.3821452346864 | erot = 25.9049365088352 | epot = -225.621226955643 | etot = -182.334145212121 +110000 ekin = 17.5124448065073 | erot = 27.8801611895846 | epot = -226.410419972689 | etot = -181.017813976598 +111000 ekin = 18.5487245393564 | erot = 25.6736058140268 | epot = -227.167416210036 | etot = -182.945085856652 +112000 ekin = 19.8365999588111 | erot = 24.2751230291775 | epot = -227.944028021488 | etot = -183.832305033499 +113000 ekin = 20.1722859000849 | erot = 25.3603047130775 | epot = -228.958826647654 | etot = -183.426236034491 +114000 ekin = 20.2870180696113 | erot = 25.6800990417157 | epot = -230.17458939254 | etot = -184.207472281213 +115000 ekin = 21.3318566501428 | erot = 27.1697329853562 | epot = -231.444909631325 | etot = -182.943319995826 +116000 ekin = 22.4210844135644 | erot = 26.004420936002 | epot = -232.710476417833 | etot = -184.284971068267 +117000 ekin = 24.3405871824212 | erot = 25.2077444956265 | epot = -233.933190998453 | etot = -184.384859320406 +118000 ekin = 25.0884094969948 | erot = 26.5527557651617 | epot = -235.048390081924 | etot = -183.407224819767 +119000 ekin = 25.4315051787003 | erot = 26.1546643641889 | epot = -235.858317413788 | etot = -184.272147870899 +120000 ekin = 24.9629495355357 | erot = 25.2895225128999 | epot = -236.253529746916 | etot = -186.00105769848 +121000 ekin = 26.094755391151 | erot = 26.5212744850534 | epot = -236.079647472315 | etot = -183.46361759611 +122000 ekin = 26.1701918491875 | erot = 24.3510759857483 | epot = -235.493876868904 | etot = -184.972609033969 +123000 ekin = 26.4005875446556 | erot = 20.1865632708939 | epot = -234.709375372604 | etot = -188.122224557054 +124000 ekin = 26.3381579249386 | erot = 19.6639335950121 | epot = -233.989222703183 | etot = -187.987131183233 +125000 ekin = 25.4027453417305 | erot = 19.6503648681598 | epot = -233.10224654375 | etot = -188.04913633386 +126000 ekin = 25.3255704653777 | erot = 20.0698371771056 | epot = -232.162556032928 | etot = -186.767148390445 +127000 ekin = 25.0742564529078 | erot = 19.3577482138169 | epot = -231.22010681212 | etot = -186.788102145396 +128000 ekin = 24.1452145463861 | erot = 20.722592883018 | epot = -230.30707206278 | etot = -185.439264633376 +129000 ekin = 24.1836343798902 | erot = 21.1668068192837 | epot = -229.557734556381 | etot = -184.207293357207 +130000 ekin = 23.6272916857115 | erot = 21.0608635320181 | epot = -228.86842777514 | etot = -184.180272557411 +131000 ekin = 23.7733250641655 | erot = 21.7026182128681 | epot = -228.196470483987 | etot = -182.720527206954 +132000 ekin = 22.235523086447 | erot = 22.2423990709498 | epot = -227.377132642704 | etot = -182.899210485307 +133000 ekin = 21.7697258915644 | erot = 21.0688536119307 | epot = -226.678873870809 | etot = -183.840294367314 +134000 ekin = 22.0334013998118 | erot = 23.6876876537064 | epot = -226.110477401204 | etot = -180.389388347686 +135000 ekin = 21.2888725174031 | erot = 23.8731522967533 | epot = -225.586596896472 | etot = -180.424572082316 +136000 ekin = 21.1112833844234 | erot = 23.1441906006998 | epot = -225.02986093909 | etot = -180.774386953966 +137000 ekin = 20.3417544623754 | erot = 19.8373378818128 | epot = -224.306720617089 | etot = -184.127628272901 +138000 ekin = 20.6378655675457 | erot = 20.7041461431297 | epot = -223.935090515208 | etot = -182.593078804533 +139000 ekin = 20.6358768684418 | erot = 19.6349119675149 | epot = -223.695388728766 | etot = -183.42459989281 +140000 ekin = 21.2970180334091 | erot = 20.9859430093584 | epot = -223.44632370732 | etot = -181.163362664552 +141000 ekin = 20.7458666897953 | erot = 22.008168038219 | epot = -223.471675354103 | etot = -180.717640626089 +142000 ekin = 21.6581543402664 | erot = 22.1925330545729 | epot = -223.759999018087 | etot = -179.909311623248 +143000 ekin = 22.137676382598 | erot = 19.8438720355801 | epot = -223.992076444275 | etot = -182.010528026097 +144000 ekin = 21.4512214487569 | erot = 21.2911862274696 | epot = -224.211315350262 | etot = -181.468907674035 +145000 ekin = 21.1677590228455 | erot = 20.1765379829327 | epot = -224.433855912986 | etot = -183.089558907207 +146000 ekin = 21.2954143160548 | erot = 22.315786511802 | epot = -224.708745433142 | etot = -181.097544605285 +147000 ekin = 20.9304440285978 | erot = 24.2948847043021 | epot = -224.826442145057 | etot = -179.601113412157 +148000 ekin = 20.9920002123677 | erot = 25.1867007165295 | epot = -225.027893064869 | etot = -178.849192135972 +149000 ekin = 20.4937916688861 | erot = 25.3412194127539 | epot = -225.235228138764 | etot = -179.400217057124 +150000 ekin = 20.240788496008 | erot = 24.5936585831824 | epot = -225.22294490262 | etot = -180.38849782343 +151000 ekin = 20.1765587397768 | erot = 23.3198992588029 | epot = -224.965480891794 | etot = -181.469022893215 +152000 ekin = 19.9049224846628 | erot = 22.8007918896868 | epot = -224.714024114794 | etot = -182.008309740445 +153000 ekin = 20.2049676657018 | erot = 22.194787629535 | epot = -224.584122527196 | etot = -182.184367231959 +154000 ekin = 20.2787333086907 | erot = 23.5668471416538 | epot = -224.632505362968 | etot = -180.786924912624 +155000 ekin = 20.54327508537 | erot = 21.0208344632846 | epot = -225.11524693997 | etot = -183.551137391316 +156000 ekin = 21.1891534249123 | erot = 21.9641402966851 | epot = -225.922181500193 | etot = -182.768887778596 +157000 ekin = 21.9241933405022 | erot = 22.2820243127273 | epot = -226.791928428935 | etot = -182.585710775706 +158000 ekin = 22.1128564636274 | erot = 21.6071323400673 | epot = -227.681294121914 | etot = -183.961305318219 +159000 ekin = 21.9706527338173 | erot = 23.0889220586676 | epot = -228.293622590392 | etot = -183.234047797907 +160000 ekin = 22.1766068917265 | erot = 24.537009024834 | epot = -228.724261272436 | etot = -182.010645355876 +161000 ekin = 22.2585263955668 | erot = 26.3988206054411 | epot = -229.153198320277 | etot = -180.495851319269 +162000 ekin = 23.9956799056614 | erot = 29.0208643540612 | epot = -229.511788677983 | etot = -176.49524441826 +163000 ekin = 24.0427671853836 | erot = 28.5149092203014 | epot = -229.882700364651 | etot = -177.325023958966 +164000 ekin = 24.6404986309622 | erot = 29.8954353563838 | epot = -230.05653220386 | etot = -175.520598216514 +165000 ekin = 25.37837451169 | erot = 29.3458474374449 | epot = -230.021956695543 | etot = -175.297734746409 +166000 ekin = 24.5018301159861 | erot = 27.0572013521953 | epot = -229.807404132493 | etot = -178.248372664311 +167000 ekin = 24.3635902860623 | erot = 25.1004090825066 | epot = -229.418996399617 | etot = -179.954997031048 +168000 ekin = 24.0782799291434 | erot = 23.6106192667051 | epot = -228.790493183835 | etot = -181.101593987986 +169000 ekin = 23.5408370855421 | erot = 21.779214731184 | epot = -228.096753694582 | etot = -182.776701877856 +170000 ekin = 23.3042056991829 | erot = 22.5887621937051 | epot = -227.644704595797 | etot = -181.751736702909 +171000 ekin = 23.1139069856327 | erot = 25.56161061645 | epot = -227.386750672406 | etot = -178.711233070323 +172000 ekin = 22.4125455911307 | erot = 23.9879390948077 | epot = -227.478440821498 | etot = -181.07795613556 +173000 ekin = 21.1650772689554 | erot = 24.037053824746 | epot = -228.027795739756 | etot = -182.825664646054 +174000 ekin = 21.5377174768009 | erot = 25.6623168386594 | epot = -228.810113267544 | etot = -181.610078952084 +175000 ekin = 21.2673885173618 | erot = 25.3358091366212 | epot = -229.601669873776 | etot = -182.998472219792 +176000 ekin = 22.0549078764628 | erot = 25.1987886573552 | epot = -230.199173516198 | etot = -182.94547698238 +177000 ekin = 22.1952451140842 | erot = 26.2074019384157 | epot = -230.449490408395 | etot = -182.046843355895 +178000 ekin = 22.6474601747908 | erot = 23.8569097796671 | epot = -230.486903876126 | etot = -183.982533921668 +179000 ekin = 22.5332951614051 | erot = 24.1586648743825 | epot = -230.249582873377 | etot = -183.55762283759 +180000 ekin = 22.9130954884035 | erot = 22.1104613694639 | epot = -229.757677624187 | etot = -184.73412076632 +181000 ekin = 22.5830672584554 | erot = 20.450357914035 | epot = -229.205005015184 | etot = -186.171579842693 +182000 ekin = 21.7744390453032 | erot = 20.3565453634741 | epot = -228.578765211469 | etot = -186.447780802691 +183000 ekin = 21.3156414739578 | erot = 21.1055168403748 | epot = -227.936610643158 | etot = -185.515452328825 +184000 ekin = 21.4060237522632 | erot = 20.8540585363569 | epot = -227.278789217958 | etot = -185.018706929338 +185000 ekin = 21.4522029742182 | erot = 19.9268287024307 | epot = -226.747540479433 | etot = -185.368508802785 +186000 ekin = 21.1983246906017 | erot = 21.4683722301386 | epot = -226.354347511139 | etot = -183.687650590399 +187000 ekin = 19.690535005356 | erot = 21.6640179195446 | epot = -225.994223499083 | etot = -184.639670574183 +188000 ekin = 19.3802922890703 | erot = 20.3716521999867 | epot = -225.572007065283 | etot = -185.820062576226 +189000 ekin = 18.4695751736414 | erot = 20.9528614806743 | epot = -225.247637250638 | etot = -185.825200596322 +190000 ekin = 17.4681116945173 | erot = 22.2496740454142 | epot = -224.805249640785 | etot = -185.087463900853 +191000 ekin = 16.6191337946719 | erot = 21.4193312202814 | epot = -224.294610310801 | etot = -186.256145295848 +192000 ekin = 16.0143800470349 | erot = 23.3693680596585 | epot = -223.718710211147 | etot = -184.334962104454 +193000 ekin = 15.7997901257216 | erot = 22.8225508042988 | epot = -223.089938646114 | etot = -184.467597716093 +194000 ekin = 15.2217453118598 | erot = 22.7325306996813 | epot = -222.625275149846 | etot = -184.670999138305 +195000 ekin = 15.1719099531695 | erot = 22.4876618724485 | epot = -222.099560622719 | etot = -184.439988797101 +196000 ekin = 15.3343672188822 | erot = 20.7775889118734 | epot = -221.597631501452 | etot = -185.485675370697 +197000 ekin = 14.766048091889 | erot = 19.7842334059676 | epot = -221.252213948545 | etot = -186.701932450688 +198000 ekin = 14.7770693853773 | erot = 20.3688380244553 | epot = -220.957884756875 | etot = -185.811977347042 +199000 ekin = 14.6937058517326 | erot = 22.6205548299113 | epot = -220.829895321234 | etot = -183.51563463959 +200000 ekin = 15.8653653492245 | erot = 20.8741496651364 | epot = -220.921168840223 | etot = -184.181653825862 +201000 ekin = 16.8728289108128 | erot = 23.0954953178473 | epot = -221.24134564708 | etot = -181.27302141842 +202000 ekin = 17.1574797353138 | erot = 22.285557506037 | epot = -221.513124761678 | etot = -182.070087520327 +203000 ekin = 18.4748883214853 | erot = 21.1472224923989 | epot = -221.731230109427 | etot = -182.109119295543 +204000 ekin = 19.2325496005105 | erot = 20.9923779560698 | epot = -221.821935938326 | etot = -181.597008381746 +205000 ekin = 18.4255902998036 | erot = 21.6289651382083 | epot = -222.10565061528 | etot = -182.051095177268 +206000 ekin = 18.5468871013068 | erot = 22.2892911055978 | epot = -222.480026344849 | etot = -181.643848137944 +207000 ekin = 18.9799810220236 | erot = 25.3769178031176 | epot = -222.656627081049 | etot = -178.299728255907 +208000 ekin = 18.985044800951 | erot = 26.4647809474189 | epot = -222.71751731042 | etot = -177.26769156205 +209000 ekin = 19.7564462509297 | erot = 23.7060464556116 | epot = -222.835034583459 | etot = -179.372541876917 +210000 ekin = 18.930059047627 | erot = 21.9791265973624 | epot = -222.75013900049 | etot = -181.840953355501 +211000 ekin = 19.3637206258675 | erot = 20.2144155977342 | epot = -222.884011041863 | etot = -183.305874818262 +212000 ekin = 18.6127906086045 | erot = 18.7836957734051 | epot = -223.131977986675 | etot = -185.735491604666 +213000 ekin = 18.6207275953171 | erot = 18.079576040676 | epot = -223.568944156785 | etot = -186.868640520792 +214000 ekin = 18.0525593583566 | erot = 20.9785428305194 | epot = -224.281741393784 | etot = -185.250639204908 +215000 ekin = 18.4181697813342 | erot = 21.5844731751551 | epot = -225.36589716156 | etot = -185.363254205071 +216000 ekin = 18.1283838147148 | erot = 26.0258037718262 | epot = -226.609028691632 | etot = -182.454841105091 +217000 ekin = 18.5976564529797 | erot = 25.2672310084213 | epot = -227.604708371557 | etot = -183.739820910156 +218000 ekin = 18.6146376310641 | erot = 23.8235521999893 | epot = -228.575434081834 | etot = -186.13724425078 +219000 ekin = 19.3665245563789 | erot = 24.0423091654174 | epot = -229.487172233029 | etot = -186.078338511233 +220000 ekin = 19.0674806968353 | erot = 24.8437141420456 | epot = -230.380897501689 | etot = -186.469702662808 +221000 ekin = 18.7605746437215 | erot = 26.6882095060636 | epot = -231.213347501054 | etot = -185.764563351269 +222000 ekin = 18.2601086357985 | erot = 26.2872383665376 | epot = -231.899871459307 | etot = -187.352524456971 +223000 ekin = 18.450698620632 | erot = 26.0465542803085 | epot = -232.337267696155 | etot = -187.840014795214 +224000 ekin = 18.9891330599031 | erot = 27.8638375428931 | epot = -232.528415379388 | etot = -185.675444776592 +225000 ekin = 19.4927747283068 | erot = 25.801864264556 | epot = -232.780900379235 | etot = -187.486261386372 +226000 ekin = 19.1531460973279 | erot = 30.4806630263034 | epot = -233.077183634691 | etot = -183.44337451106 +227000 ekin = 18.60714463341 | erot = 30.1777908886287 | epot = -232.964109027209 | etot = -184.179173505171 +228000 ekin = 18.4858074214198 | erot = 31.561135296702 | epot = -232.632194016111 | etot = -182.585251297989 +229000 ekin = 18.121165512591 | erot = 31.2764316650807 | epot = -232.253052683513 | etot = -182.855455505842 +230000 ekin = 17.8908234673042 | erot = 27.5438052529654 | epot = -231.968720310839 | etot = -186.534091590569 +231000 ekin = 17.4046011153877 | erot = 24.8124690524392 | epot = -231.614857480412 | etot = -189.397787312585 +232000 ekin = 16.726949239043 | erot = 25.4479901290198 | epot = -231.298988676823 | etot = -189.12404930876 +233000 ekin = 17.4181301789806 | erot = 25.6698394160172 | epot = -231.284274641405 | etot = -188.196305046407 +234000 ekin = 17.2837229866899 | erot = 24.7490838826286 | epot = -231.292369116174 | etot = -189.259562246856 +235000 ekin = 17.8418429383167 | erot = 21.8691418097328 | epot = -231.251575822849 | etot = -191.5405910748 +236000 ekin = 18.2280444396042 | erot = 22.4776949586945 | epot = -231.507293467971 | etot = -190.801554069672 +237000 ekin = 17.5170325906195 | erot = 23.8831905837694 | epot = -232.09911142057 | etot = -190.698888246182 +238000 ekin = 17.5370495415089 | erot = 23.1397896153992 | epot = -232.813601469978 | etot = -192.13676231307 +239000 ekin = 18.5035461424359 | erot = 23.6314853899781 | epot = -233.424851371331 | etot = -191.289819838917 +240000 ekin = 18.2400558551285 | erot = 25.7782971635906 | epot = -233.735423678076 | etot = -189.717070659357 +241000 ekin = 18.3026727766783 | erot = 24.4472869908134 | epot = -233.913575321003 | etot = -191.163615553511 +242000 ekin = 17.7115212204843 | erot = 24.995729162613 | epot = -234.050352631169 | etot = -191.343102248072 +243000 ekin = 17.2078487224333 | erot = 23.9090981344856 | epot = -234.125136273026 | etot = -193.008189416107 +244000 ekin = 16.2099036691328 | erot = 23.5424124480185 | epot = -234.271072794161 | etot = -194.51875667701 +245000 ekin = 16.2853237680124 | erot = 25.6013260460874 | epot = -234.567326279749 | etot = -192.680676465649 +246000 ekin = 15.9877124738648 | erot = 26.4618528423917 | epot = -234.907254123649 | etot = -192.457688807393 +247000 ekin = 16.278912642661 | erot = 25.6305025080533 | epot = -235.38224025519 | etot = -193.472825104476 +248000 ekin = 16.1891212016019 | erot = 26.7270438066868 | epot = -235.85693800343 | etot = -192.940772995142 +249000 ekin = 16.2464500192795 | erot = 27.0261014884008 | epot = -236.177986894745 | etot = -192.905435387065 +250000 ekin = 15.9341143953265 | erot = 30.8738949363089 | epot = -236.535496633727 | etot = -189.727487302092 +251000 ekin = 15.8028184849003 | erot = 32.1505879831005 | epot = -236.688974719602 | etot = -188.735568251601 +252000 ekin = 16.7909168467857 | erot = 32.8335558099614 | epot = -236.645831434934 | etot = -187.021358778187 +253000 ekin = 16.9139273743643 | erot = 29.2781158099218 | epot = -236.579277646039 | etot = -190.387234461753 +254000 ekin = 16.6934725608083 | erot = 29.105191471631 | epot = -236.457570337498 | etot = -190.658906305059 +255000 ekin = 16.9530894051165 | erot = 28.561900354835 | epot = -236.494291914548 | etot = -190.979302154596 +256000 ekin = 16.8565757743705 | erot = 26.1542309529602 | epot = -236.815950729242 | etot = -193.805144001911 +257000 ekin = 16.585149543856 | erot = 27.2044624689905 | epot = -237.076180448211 | etot = -193.286568435365 +258000 ekin = 16.9649893297413 | erot = 29.5003144318717 | epot = -237.125813775239 | etot = -190.660510013626 +259000 ekin = 16.8759816443281 | erot = 28.8592698754747 | epot = -237.185288834274 | etot = -191.450037314471 +260000 ekin = 16.9796890464332 | erot = 27.618877966906 | epot = -237.312226590128 | etot = -192.713659576789 +261000 ekin = 17.1257291800673 | erot = 26.9320058611979 | epot = -237.262614695238 | etot = -193.204879653972 +262000 ekin = 17.6923394447622 | erot = 27.2700259360803 | epot = -237.143815143362 | etot = -192.18144976252 +263000 ekin = 17.8430352696419 | erot = 25.086676238323 | epot = -236.946345380794 | etot = -194.016633872829 +264000 ekin = 18.0391753861997 | erot = 26.3317958950567 | epot = -236.678672413504 | etot = -192.307701132247 +265000 ekin = 18.013924761071 | erot = 25.5680520302975 | epot = -236.424056901965 | etot = -192.842080110596 +266000 ekin = 17.6154269767062 | erot = 23.675123094962 | epot = -235.997667559883 | etot = -194.707117488214 +267000 ekin = 17.6622486381387 | erot = 26.2267112931792 | epot = -235.553502063923 | etot = -191.664542132605 +268000 ekin = 17.8125223357387 | erot = 27.363444164387 | epot = -235.09406638475 | etot = -189.918099884624 +269000 ekin = 17.4475328870398 | erot = 28.702098419643 | epot = -234.302641461941 | etot = -188.153010155258 +270000 ekin = 17.3046917858623 | erot = 29.7195013929747 | epot = -233.361041913271 | etot = -186.336848734434 +271000 ekin = 17.142474619254 | erot = 29.9663485879831 | epot = -232.456072910032 | etot = -185.347249702795 +272000 ekin = 17.1520876922752 | erot = 28.8349700847661 | epot = -231.55505567112 | etot = -185.567997894079 +273000 ekin = 16.529132536504 | erot = 28.0012512077314 | epot = -230.483093897511 | etot = -185.952710153276 +274000 ekin = 16.0104360170946 | erot = 26.9274909329307 | epot = -229.230529801711 | etot = -186.292602851686 +275000 ekin = 15.5159445897247 | erot = 25.0461733638716 | epot = -227.842923326835 | etot = -187.280805373238 +276000 ekin = 15.3290449735773 | erot = 22.6013849304136 | epot = -226.645721417409 | etot = -188.715291513418 +277000 ekin = 14.8998254086663 | erot = 21.4368139643109 | epot = -225.632942921213 | etot = -189.296303548235 +278000 ekin = 14.6883229783611 | erot = 21.764246814846 | epot = -224.505045285419 | etot = -188.052475492212 +279000 ekin = 14.8047270727149 | erot = 21.9101300703525 | epot = -223.591887497535 | etot = -186.877030354468 +280000 ekin = 15.1052613957242 | erot = 21.2019638470283 | epot = -222.930554266676 | etot = -186.623329023924 +281000 ekin = 15.9185405703085 | erot = 22.7554995785104 | epot = -222.496264131452 | etot = -183.822223982633 +282000 ekin = 15.7118745407237 | erot = 21.6184112020448 | epot = -222.111847398432 | etot = -184.781561655664 +283000 ekin = 15.6333488922702 | erot = 21.465780561396 | epot = -221.697448312628 | etot = -184.598318858962 +284000 ekin = 15.959853189633 | erot = 21.5564118521706 | epot = -221.456027263584 | etot = -183.93976222178 +285000 ekin = 16.1804948749226 | erot = 20.7957823598973 | epot = -221.442032618529 | etot = -184.465755383709 +286000 ekin = 16.2437780433302 | erot = 22.0029966684091 | epot = -221.48947785587 | etot = -183.242703144131 +287000 ekin = 16.5860527634174 | erot = 21.2347797551117 | epot = -221.681437402569 | etot = -183.86060488404 +288000 ekin = 17.4777982920666 | erot = 22.9676186033132 | epot = -222.210097097494 | etot = -181.764680202114 +289000 ekin = 19.2022256495172 | erot = 21.806988434862 | epot = -223.03555219086 | etot = -182.026338106481 +290000 ekin = 20.6029736081834 | erot = 21.6756942552161 | epot = -223.927958525587 | etot = -181.649290662188 +291000 ekin = 21.0325637238795 | erot = 25.0635435951381 | epot = -224.954298339301 | etot = -178.858191020283 +292000 ekin = 21.9992014565845 | erot = 24.5675448811519 | epot = -226.014147345555 | etot = -179.447401007819 +293000 ekin = 22.8449936736823 | erot = 26.0971097085354 | epot = -227.039865181468 | etot = -178.09776179925 +294000 ekin = 24.2424273090434 | erot = 22.3242335931344 | epot = -227.698192270626 | etot = -181.131531368448 +295000 ekin = 25.1430321033927 | erot = 22.81093656589 | epot = -228.272133548427 | etot = -180.318164879144 +296000 ekin = 25.4190616181137 | erot = 23.5935920052844 | epot = -228.827919142591 | etot = -179.815265519193 +297000 ekin = 24.1157580511247 | erot = 24.5278953829289 | epot = -229.421950081214 | etot = -180.77829664716 +298000 ekin = 24.1091297661069 | erot = 24.3527158051324 | epot = -229.912795380237 | etot = -181.450949808998 +299000 ekin = 24.1889413361173 | erot = 28.3512815530446 | epot = -230.356799401626 | etot = -177.816576512464 +300000 ekin = 24.2163939347386 | erot = 26.6122585649448 | epot = -230.754469972665 | etot = -179.925817472982 +301000 ekin = 23.9473801903426 | erot = 27.8600078683744 | epot = -231.048868063292 | etot = -179.241480004575 +302000 ekin = 23.6699655332583 | erot = 27.5610103980966 | epot = -231.2462622361 | etot = -180.015286304745 +303000 ekin = 23.8797875069283 | erot = 29.2034880593161 | epot = -231.3115724611 | etot = -178.228296894856 +304000 ekin = 22.73106672979 | erot = 27.7503022429659 | epot = -231.512470993041 | etot = -181.031102020285 +305000 ekin = 22.1016085656468 | erot = 27.0493993901605 | epot = -231.718355828267 | etot = -182.56734787246 +306000 ekin = 21.3693097984681 | erot = 26.2537086929049 | epot = -231.891297103593 | etot = -184.26827861222 +307000 ekin = 21.0324320589055 | erot = 24.6230768163623 | epot = -232.14138641287 | etot = -186.485877537602 +308000 ekin = 20.1154566391106 | erot = 21.7787557790717 | epot = -232.402656379528 | etot = -190.508443961346 +309000 ekin = 19.6646153697248 | erot = 24.2524356353678 | epot = -232.726752497782 | etot = -188.809701492689 +310000 ekin = 19.506055878272 | erot = 23.0558815582429 | epot = -232.894728269794 | etot = -190.332790833279 +311000 ekin = 19.4366809731017 | erot = 23.3044474838376 | epot = -232.852507372457 | etot = -190.111378915517 +312000 ekin = 18.9851206753984 | erot = 23.3056434770267 | epot = -232.658571091316 | etot = -190.367806938891 +313000 ekin = 18.456476357187 | erot = 22.3541198734799 | epot = -232.226835699179 | etot = -191.416239468512 +314000 ekin = 17.5964963597534 | erot = 24.280152514809 | epot = -231.840379924947 | etot = -189.963731050385 +315000 ekin = 17.4204244485737 | erot = 23.6514203760144 | epot = -231.530486492869 | etot = -190.45864166828 +316000 ekin = 16.1724163728655 | erot = 22.698801275189 | epot = -231.308288231255 | etot = -192.4370705832 +317000 ekin = 16.1754961975214 | erot = 24.7458837009842 | epot = -231.086735374031 | etot = -190.165355475525 +318000 ekin = 15.6276186513821 | erot = 25.4598581999699 | epot = -230.874800576949 | etot = -189.787323725597 +319000 ekin = 15.2218658312374 | erot = 26.310179302591 | epot = -230.890983487464 | etot = -189.358938353635 +320000 ekin = 14.5086838632118 | erot = 25.5779207778604 | epot = -230.835599614339 | etot = -190.748994973267 +321000 ekin = 14.3605129926004 | erot = 24.3299501149204 | epot = -230.738948206952 | etot = -192.048485099431 +322000 ekin = 14.3610877203126 | erot = 22.9310291497487 | epot = -230.65305378356 | etot = -193.360936913499 +323000 ekin = 14.7688305230875 | erot = 22.2970860063464 | epot = -230.465569924266 | etot = -193.399653394832 +324000 ekin = 14.9355157274789 | erot = 21.6250944927411 | epot = -230.284210305093 | etot = -193.723600084873 +325000 ekin = 14.671493713112 | erot = 19.7302049638664 | epot = -230.227419340871 | etot = -195.825720663893 +326000 ekin = 14.9234987156657 | erot = 18.5568938196644 | epot = -230.211337706826 | etot = -196.730945171496 +327000 ekin = 15.4129696630397 | erot = 18.0709384490326 | epot = -230.259317350117 | etot = -196.775409238045 +328000 ekin = 16.3932927560713 | erot = 18.0499060967779 | epot = -230.447119407116 | etot = -196.003920554267 +329000 ekin = 17.4064272548349 | erot = 17.712742044302 | epot = -230.608667384644 | etot = -195.489498085507 +330000 ekin = 17.9751565884689 | erot = 20.51547017577 | epot = -230.944813706002 | etot = -192.454186941763 +331000 ekin = 18.0313803560148 | erot = 22.5739918453344 | epot = -231.277621168628 | etot = -190.672248967279 +332000 ekin = 18.15147843611 | erot = 22.8208528087548 | epot = -231.623777285706 | etot = -190.651446040841 +333000 ekin = 18.0930465656663 | erot = 21.9771411609275 | epot = -231.923848859364 | etot = -191.85366113277 +334000 ekin = 17.7728125353381 | erot = 23.128955301666 | epot = -232.169505006005 | etot = -191.267737169001 +335000 ekin = 19.0031630375606 | erot = 23.3897776040612 | epot = -232.460034619601 | etot = -190.067093977979 +336000 ekin = 19.5591765342243 | erot = 25.3697311547745 | epot = -232.739268822111 | etot = -187.810361133113 +337000 ekin = 19.8563675404798 | erot = 27.3439820813804 | epot = -232.906112080656 | etot = -185.705762458796 +338000 ekin = 19.751099035653 | erot = 24.921360312315 | epot = -232.758554071368 | etot = -188.0860947234 +339000 ekin = 19.9050741791919 | erot = 25.5301605485524 | epot = -232.417171827705 | etot = -186.98193709996 +340000 ekin = 19.8794162185109 | erot = 25.9787598068518 | epot = -231.88072644563 | etot = -186.022550420267 +341000 ekin = 19.9454216521201 | erot = 24.1566390151013 | epot = -231.212127397362 | etot = -187.11006673014 +342000 ekin = 19.9237875292304 | erot = 26.4019287790718 | epot = -230.32153874995 | etot = -183.995822441648 +343000 ekin = 19.1115068720885 | erot = 22.5948467356212 | epot = -229.503208394896 | etot = -187.796854787186 +344000 ekin = 18.3079084943896 | erot = 23.107837537118 | epot = -228.898967466162 | etot = -187.483221434654 +345000 ekin = 18.4650460950013 | erot = 23.8173535141912 | epot = -228.453285301913 | etot = -186.17088569272 +346000 ekin = 18.0304251681423 | erot = 23.3440747631772 | epot = -228.183574545935 | etot = -186.809074614615 +347000 ekin = 17.5483582122927 | erot = 23.0282517992432 | epot = -227.908297752933 | etot = -187.331687741398 +348000 ekin = 17.622359603253 | erot = 22.2176773752137 | epot = -227.687080765617 | etot = -187.847043787151 +349000 ekin = 18.1160269661089 | erot = 23.5048787159375 | epot = -227.62230627499 | etot = -186.001400592943 +350000 ekin = 18.4237634534031 | erot = 23.3245531376522 | epot = -227.749080027053 | etot = -186.000763435998 +351000 ekin = 18.7086532226307 | erot = 23.8443722630501 | epot = -227.802083115351 | etot = -185.24905762967 +352000 ekin = 18.4929053608692 | erot = 23.3879966472946 | epot = -228.059952926951 | etot = -186.179050918787 +353000 ekin = 18.9161069388645 | erot = 23.2227449598892 | epot = -228.455593201501 | etot = -186.316741302748 +354000 ekin = 19.0977071534437 | erot = 26.1711894049523 | epot = -228.863332747988 | etot = -183.594436189592 +355000 ekin = 18.8408988656362 | erot = 25.4820466037911 | epot = -229.149897752163 | etot = -184.826952282736 +356000 ekin = 18.0073291494761 | erot = 26.6233733651629 | epot = -229.30066738625 | etot = -184.669964871611 +357000 ekin = 17.7607082496061 | erot = 25.2859928393404 | epot = -229.131821622954 | etot = -186.085120534008 +358000 ekin = 17.3110477472649 | erot = 23.858172364184 | epot = -228.730492207362 | etot = -187.561272095913 +359000 ekin = 17.2747418765998 | erot = 22.3862089851412 | epot = -228.089331840306 | etot = -188.428380978565 +360000 ekin = 17.2627985134611 | erot = 22.0449155343728 | epot = -227.380056681146 | etot = -188.072342633312 +361000 ekin = 16.7022908865183 | erot = 20.1648887982823 | epot = -226.685841413765 | etot = -189.818661728965 +362000 ekin = 16.5236886103148 | erot = 17.367003581832 | epot = -226.179176639549 | etot = -192.288484447402 +363000 ekin = 16.6039189858822 | erot = 16.0035347935122 | epot = -225.740790574137 | etot = -193.133336794742 +364000 ekin = 15.9788934900066 | erot = 16.6121483003756 | epot = -225.114863846841 | etot = -192.523822056459 +365000 ekin = 15.1431317526968 | erot = 16.9097471834361 | epot = -224.479846480109 | etot = -192.426967543976 +366000 ekin = 14.3990111988618 | erot = 17.0852361664414 | epot = -223.860574415737 | etot = -192.376327050434 +367000 ekin = 14.7093223353035 | erot = 19.9259917527912 | epot = -223.239871274407 | etot = -188.604557186313 +368000 ekin = 14.4767524017819 | erot = 19.8571324274854 | epot = -222.763305586433 | etot = -188.429420757165 +369000 ekin = 14.5295526109511 | erot = 19.4653517852366 | epot = -222.374285556898 | etot = -188.37938116071 +370000 ekin = 14.6624229936735 | erot = 18.4895700260451 | epot = -222.141224908878 | etot = -188.98923188916 +371000 ekin = 14.5457820238232 | erot = 17.1607101368225 | epot = -222.091600781158 | etot = -190.385108620512 +372000 ekin = 14.3765645142415 | erot = 18.3396365891572 | epot = -222.422609627797 | etot = -189.706408524398 +373000 ekin = 14.7873291899404 | erot = 18.9757135731518 | epot = -223.205572088605 | etot = -189.442529325513 +374000 ekin = 15.7125804964135 | erot = 21.4180777064736 | epot = -224.094929147205 | etot = -186.964270944318 +375000 ekin = 15.9971371168641 | erot = 19.8267795606279 | epot = -225.189250395173 | etot = -189.365333717681 +376000 ekin = 16.6671924038023 | erot = 19.2635449216383 | epot = -226.559332642176 | etot = -190.628595316735 +377000 ekin = 17.7603728345199 | erot = 18.779994279654 | epot = -227.963757986198 | etot = -191.423390872024 +378000 ekin = 18.1886050864902 | erot = 20.8441911699424 | epot = -229.547369091145 | etot = -190.514572834712 +379000 ekin = 19.033100220467 | erot = 20.072237741282 | epot = -231.143533498054 | etot = -192.038195536305 +380000 ekin = 19.3958875215032 | erot = 21.4029492342147 | epot = -232.694529537328 | etot = -191.89569278161 +381000 ekin = 19.9083965791013 | erot = 22.0262926736848 | epot = -234.32167171513 | etot = -192.386982462344 +382000 ekin = 20.8309151956209 | erot = 23.0680223560274 | epot = -235.663830319217 | etot = -191.764892767568 +383000 ekin = 21.2110564910967 | erot = 21.0693378226244 | epot = -236.854844845752 | etot = -194.574450532031 +384000 ekin = 22.0271729397392 | erot = 19.5738896898674 | epot = -237.761071028817 | etot = -196.16000839921 +385000 ekin = 21.9888232627756 | erot = 21.9438035828551 | epot = -238.480083243308 | etot = -194.547456397677 +386000 ekin = 22.1638739887246 | erot = 22.6209901962172 | epot = -238.997084576409 | etot = -194.212220391467 +387000 ekin = 22.4704802119025 | erot = 23.1635909564577 | epot = -239.498617670884 | etot = -193.864546502524 +388000 ekin = 22.8360688044956 | erot = 25.0873884717806 | epot = -239.669249619648 | etot = -191.745792343372 +389000 ekin = 23.0584509448569 | erot = 23.7837899729554 | epot = -239.601361166478 | etot = -192.759120248666 +390000 ekin = 23.6960202157352 | erot = 22.2855109641288 | epot = -239.380639976731 | etot = -193.399108796867 +391000 ekin = 23.7991151344636 | erot = 20.6201012177775 | epot = -239.03189252051 | etot = -194.612676168269 +392000 ekin = 23.9591701543348 | erot = 21.9552661146519 | epot = -238.459192052771 | etot = -192.544755783784 +393000 ekin = 23.9801600708864 | erot = 22.869736284692 | epot = -237.591953793527 | etot = -190.742057437948 +394000 ekin = 23.4806447315076 | erot = 23.7894518329385 | epot = -236.673823439361 | etot = -189.403726874915 +395000 ekin = 24.5044542002931 | erot = 22.3496968561238 | epot = -235.743236345989 | etot = -188.889085289572 +396000 ekin = 25.0523490436962 | erot = 21.8742064454878 | epot = -234.847289992152 | etot = -187.920734502968 +397000 ekin = 24.6499536596579 | erot = 21.7645397688862 | epot = -234.02267754065 | etot = -187.608184112106 +398000 ekin = 24.6654129500861 | erot = 22.1514966474267 | epot = -233.052972677734 | etot = -186.236063080221 +399000 ekin = 24.4527034646846 | erot = 22.1387556663723 | epot = -232.022437613541 | etot = -185.430978482484 +400000 ekin = 24.2410273375347 | erot = 20.3962614781508 | epot = -231.005809135405 | etot = -186.36852031972 +401000 ekin = 23.6761212056534 | erot = 22.7225603362526 | epot = -230.115763739954 | etot = -183.717082198048 +402000 ekin = 23.2783312945623 | erot = 21.072405109571 | epot = -229.330217542778 | etot = -184.979481138645 +403000 ekin = 23.3187858415702 | erot = 21.6853668727119 | epot = -228.46646899817 | etot = -183.462316283888 +404000 ekin = 22.6452628627526 | erot = 19.8334541701381 | epot = -227.74020593733 | etot = -185.261488904439 +405000 ekin = 22.8006471912822 | erot = 18.666718374297 | epot = -227.470604446323 | etot = -186.003238880744 +406000 ekin = 22.2794202436027 | erot = 18.3828666900747 | epot = -227.331354672565 | etot = -186.669067738888 +407000 ekin = 22.2172456768627 | erot = 18.4773392588829 | epot = -227.523003290546 | etot = -186.828418354801 +408000 ekin = 22.6521756504711 | erot = 19.4208076833358 | epot = -227.87233388974 | etot = -185.799350555933 +409000 ekin = 23.5573264374349 | erot = 20.5061505842945 | epot = -228.154858179183 | etot = -184.091381157454 +410000 ekin = 24.2750456328492 | erot = 22.8792635845596 | epot = -228.453698162395 | etot = -181.299388944986 +411000 ekin = 25.2420122816034 | erot = 23.7365200565699 | epot = -228.770700580075 | etot = -179.792168241901 +412000 ekin = 25.291356362185 | erot = 23.8310304102202 | epot = -229.010782171434 | etot = -179.888395399029 +413000 ekin = 25.2600396503997 | erot = 22.7169838925796 | epot = -229.062680900308 | etot = -181.085657357328 +414000 ekin = 25.4912045141821 | erot = 23.7306969786591 | epot = -228.998337849082 | etot = -179.77643635624 +415000 ekin = 26.1735887247197 | erot = 22.6674135061758 | epot = -228.693341533324 | etot = -179.852339302428 +416000 ekin = 26.5748108328611 | erot = 21.6439172230018 | epot = -228.361662386621 | etot = -180.142934330759 +417000 ekin = 26.7768070690628 | erot = 21.6230631516283 | epot = -228.087012878216 | etot = -179.687142657525 +418000 ekin = 26.5908575562701 | erot = 22.1239144254595 | epot = -227.62723288751 | etot = -178.912460905781 +419000 ekin = 26.1390688484464 | erot = 19.8809151124988 | epot = -226.977438068285 | etot = -180.95745410734 +420000 ekin = 25.5372021331576 | erot = 18.4693355705533 | epot = -226.169296116375 | etot = -182.162758412664 +421000 ekin = 24.7576070800854 | erot = 21.2379290063398 | epot = -225.177912035829 | etot = -179.182375949404 +422000 ekin = 23.5775097382875 | erot = 20.7150967321225 | epot = -224.071351753226 | etot = -179.778745282816 +423000 ekin = 23.3503211007386 | erot = 20.7766198719257 | epot = -222.934603836064 | etot = -178.807662863399 +424000 ekin = 22.9014106427363 | erot = 21.0323838208275 | epot = -221.865657024477 | etot = -177.931862560913 +425000 ekin = 22.167001043224 | erot = 19.8951057365931 | epot = -221.008759763888 | etot = -178.946652984071 +426000 ekin = 21.7191918731043 | erot = 20.0481315073592 | epot = -220.379164165788 | etot = -178.611840785324 +427000 ekin = 22.3863209159599 | erot = 20.1467365914768 | epot = -219.748771980514 | etot = -177.215714473077 +428000 ekin = 22.3113642728441 | erot = 18.9435836850322 | epot = -219.042454222864 | etot = -177.787506264988 +429000 ekin = 21.8292251452452 | erot = 16.620780664556 | epot = -218.481603976101 | etot = -180.0315981663 +430000 ekin = 21.5787512284699 | erot = 15.9396143193706 | epot = -217.957523577516 | etot = -180.439158029675 +431000 ekin = 21.5476976648958 | erot = 16.0853660094757 | epot = -217.637522182414 | etot = -180.004458508042 +432000 ekin = 20.8305046334209 | erot = 18.3962397210501 | epot = -217.510435589248 | etot = -178.283691234777 +433000 ekin = 21.3366166805747 | erot = 17.1761613375181 | epot = -217.730201210123 | etot = -179.21742319203 +434000 ekin = 21.4473991234971 | erot = 18.3914065237362 | epot = -218.31882890629 | etot = -178.480023259057 +435000 ekin = 21.8938565298032 | erot = 20.4321817028492 | epot = -219.08695235614 | etot = -176.760914123488 +436000 ekin = 22.7745161208294 | erot = 21.7909028890296 | epot = -220.039533912902 | etot = -175.474114903043 +437000 ekin = 23.0603914755853 | erot = 23.5766353307907 | epot = -221.014303297324 | etot = -174.377276490948 +438000 ekin = 24.5047158921013 | erot = 22.5082522761815 | epot = -221.830036253357 | etot = -174.817068085074 +439000 ekin = 24.6143280761287 | erot = 24.2611592034082 | epot = -222.681938930047 | etot = -173.80645165051 +440000 ekin = 24.3817582592681 | erot = 24.7408480502237 | epot = -223.513777238926 | etot = -174.391170929434 +441000 ekin = 24.7073799963697 | erot = 26.0715535157816 | epot = -224.270002709343 | etot = -173.491069197191 +442000 ekin = 24.5768549815013 | erot = 26.1754826601808 | epot = -224.850802162052 | etot = -174.09846452037 +443000 ekin = 25.2420932847023 | erot = 24.7427655137794 | epot = -225.167556551113 | etot = -175.182697752631 +444000 ekin = 25.9747330874369 | erot = 26.9622244259886 | epot = -225.24583879208 | etot = -172.308881278654 +445000 ekin = 26.1721310818258 | erot = 27.8161657482946 | epot = -225.021125061423 | etot = -171.032828231303 +446000 ekin = 26.2042305171885 | erot = 26.6449261740889 | epot = -224.735035228785 | etot = -171.885878537508 +447000 ekin = 25.9445128989677 | erot = 26.4816025199488 | epot = -224.245178179105 | etot = -171.819062760188 +448000 ekin = 25.5372900980307 | erot = 25.0281118333634 | epot = -223.618727357863 | etot = -173.053325426469 +449000 ekin = 25.7322219082413 | erot = 26.9973146922278 | epot = -223.018245220603 | etot = -170.288708620134 +450000 ekin = 25.8738458288472 | erot = 26.4843992391509 | epot = -222.408567465752 | etot = -170.050322397754 +451000 ekin = 25.6858259591492 | erot = 25.2647052575128 | epot = -221.452550893268 | etot = -170.502019676606 +452000 ekin = 25.7815007863341 | erot = 23.0466968711352 | epot = -220.49127053138 | etot = -171.66307287391 +453000 ekin = 25.7970445433776 | erot = 21.1141058412002 | epot = -219.594142395429 | etot = -172.682992010851 +454000 ekin = 25.688804966856 | erot = 22.6294586470315 | epot = -218.915377931307 | etot = -170.59711431742 +455000 ekin = 25.6037732271854 | erot = 22.9697679221883 | epot = -218.493679612878 | etot = -169.920138463504 +456000 ekin = 26.0514762135096 | erot = 23.8916333063363 | epot = -218.316686773003 | etot = -168.373577253157 +457000 ekin = 26.0167886371092 | erot = 22.9916268768507 | epot = -218.187169314675 | etot = -169.178753800715 +458000 ekin = 25.7882597661439 | erot = 20.8748032531609 | epot = -217.987058469246 | etot = -171.323995449942 +459000 ekin = 26.1697981408122 | erot = 21.3086466081266 | epot = -218.026696392449 | etot = -170.54825164351 +460000 ekin = 25.7192439412156 | erot = 24.4214622489547 | epot = -218.347831000891 | etot = -168.207124810721 +461000 ekin = 25.7495969095132 | erot = 26.1294994916656 | epot = -218.822266029574 | etot = -166.943169628395 +462000 ekin = 25.8591234001759 | erot = 26.9103950574254 | epot = -219.538074391763 | etot = -166.768555934162 +463000 ekin = 25.4934778644091 | erot = 28.9857339062074 | epot = -220.244381956634 | etot = -165.765170186017 +464000 ekin = 25.3807989297151 | erot = 28.2636863620641 | epot = -220.82311618793 | etot = -167.178630896151 +465000 ekin = 25.4889304853069 | erot = 26.8232193679972 | epot = -221.238335961676 | etot = -168.926186108372 +466000 ekin = 25.6703409883731 | erot = 25.2637813032743 | epot = -221.475634605288 | etot = -170.54151231364 +467000 ekin = 25.3302831697602 | erot = 24.6072222319647 | epot = -221.607373938226 | etot = -171.669868536501 +468000 ekin = 26.2089173332122 | erot = 22.9661948896766 | epot = -221.830072302435 | etot = -172.654960079546 +469000 ekin = 27.6643804489026 | erot = 22.7018029478283 | epot = -222.234721440326 | etot = -171.868538043595 +470000 ekin = 27.7860331432337 | erot = 23.37749342455 | epot = -222.896428711169 | etot = -171.732902143385 +471000 ekin = 28.3340963939428 | erot = 25.3278577360011 | epot = -223.570564232673 | etot = -169.908610102729 +472000 ekin = 28.5060434759036 | erot = 25.626902389105 | epot = -224.148650689462 | etot = -170.015704824453 +473000 ekin = 28.8298134833811 | erot = 26.1588503986598 | epot = -224.562065916091 | etot = -169.573402034051 +474000 ekin = 28.5479350336082 | erot = 25.8885076622197 | epot = -224.671302893341 | etot = -170.234860197513 +475000 ekin = 28.7950172155165 | erot = 25.1475376581866 | epot = -224.461514143169 | etot = -170.518959269466 +476000 ekin = 28.4606864434488 | erot = 25.2517480986696 | epot = -223.893621964986 | etot = -170.181187422868 +477000 ekin = 28.0142928872112 | erot = 23.5481845275566 | epot = -223.15087114256 | etot = -171.588393727793 +478000 ekin = 27.7552032877925 | erot = 21.0056990914093 | epot = -222.398351737606 | etot = -173.637449358404 +479000 ekin = 26.7537623197156 | erot = 22.040286739641 | epot = -221.556035536971 | etot = -172.761986477614 +480000 ekin = 26.3364213218961 | erot = 21.616270547523 | epot = -220.488389208344 | etot = -172.535697338924 +481000 ekin = 25.5733541062401 | erot = 20.6410322219284 | epot = -219.255993114652 | etot = -173.041606786483 +482000 ekin = 25.3038828266597 | erot = 21.7331282226314 | epot = -218.060917075251 | etot = -171.02390602596 +483000 ekin = 25.4847680481985 | erot = 21.8125494513952 | epot = -217.017386150345 | etot = -169.720068650751 +484000 ekin = 25.4921600059346 | erot = 22.7125552631874 | epot = -216.165477936407 | etot = -167.960762667285 +485000 ekin = 25.1014549873177 | erot = 22.9083083653785 | epot = -215.459368644848 | etot = -167.449605292152 +486000 ekin = 23.7381916279128 | erot = 22.0359551706864 | epot = -214.867401759866 | etot = -169.093254961267 +487000 ekin = 23.1022967247011 | erot = 20.9897368619166 | epot = -214.49309827136 | etot = -170.401064684743 +488000 ekin = 22.3280062343421 | erot = 22.6581977288416 | epot = -214.411928640685 | etot = -169.425724677501 +489000 ekin = 21.5200390992131 | erot = 24.4256444850011 | epot = -214.553046668213 | etot = -168.607363083998 +490000 ekin = 22.1745834778823 | erot = 23.202684442612 | epot = -214.682014948056 | etot = -169.304747027562 +491000 ekin = 22.2155647410761 | erot = 23.9559835315798 | epot = -214.794268468461 | etot = -168.622720195805 +492000 ekin = 21.9074062571785 | erot = 23.0107085417582 | epot = -214.876391213439 | etot = -169.958276414503 +493000 ekin = 21.7673907407181 | erot = 22.3862681939078 | epot = -215.110849414315 | etot = -170.957190479689 +494000 ekin = 20.7745584966346 | erot = 22.7452296264065 | epot = -215.46860879911 | etot = -171.948820676069 +495000 ekin = 19.7536125274935 | erot = 24.534405221311 | epot = -215.973479846197 | etot = -171.685462097392 +496000 ekin = 19.5440096583046 | erot = 23.1762967935367 | epot = -216.627509848901 | etot = -173.90720339706 +497000 ekin = 19.2601107947869 | erot = 27.0129650022824 | epot = -217.496309014045 | etot = -171.223233216976 +498000 ekin = 20.008240149509 | erot = 28.3938360735788 | epot = -218.510580772204 | etot = -170.108504549116 +499000 ekin = 20.2250869378451 | erot = 29.7495194421564 | epot = -219.413536230996 | etot = -169.438929850994 +500000 ekin = 20.5377041017314 | erot = 25.5981483203109 | epot = -220.10250670273 | etot = -173.966654280688 +501000 ekin = 20.7437007868733 | erot = 25.5722254074985 | epot = -220.706620920466 | etot = -174.390694726094 +502000 ekin = 21.3974117388996 | erot = 27.1477040916275 | epot = -221.203987796437 | etot = -172.65887196591 +503000 ekin = 21.9720670171586 | erot = 27.4594748055059 | epot = -221.564705185604 | etot = -172.13316336294 +504000 ekin = 22.0036398241597 | erot = 27.8844566679454 | epot = -221.822730635735 | etot = -171.934634143629 +505000 ekin = 23.1885968423919 | erot = 27.0080739021865 | epot = -222.35778688837 | etot = -172.161116143791 +506000 ekin = 22.722531651873 | erot = 26.6500914123035 | epot = -222.671998920708 | etot = -173.299375856532 +507000 ekin = 22.2628604257524 | erot = 25.1165297319669 | epot = -223.132828338462 | etot = -175.753438180742 +508000 ekin = 22.7028911519561 | erot = 23.4656498814886 | epot = -223.54407467575 | etot = -177.375533642305 +509000 ekin = 22.6654713026151 | erot = 22.3116431994452 | epot = -223.812280936561 | etot = -178.8351664345 +510000 ekin = 23.2444036217202 | erot = 23.7118265646526 | epot = -224.123509542875 | etot = -177.167279356502 +511000 ekin = 22.7352979426128 | erot = 23.8711299722302 | epot = -224.367646933689 | etot = -177.761219018846 +512000 ekin = 22.460433299215 | erot = 25.9025431935021 | epot = -224.625156824351 | etot = -176.262180331634 +513000 ekin = 22.0947651201679 | erot = 24.9904521975554 | epot = -224.816807649759 | etot = -177.731590332036 +514000 ekin = 21.783961391663 | erot = 27.6768125066713 | epot = -224.803176634329 | etot = -175.342402735995 +515000 ekin = 20.8838805084714 | erot = 26.7006493321653 | epot = -224.615071561818 | etot = -177.030541721182 +516000 ekin = 21.4036026624667 | erot = 29.9826472115484 | epot = -224.43203188109 | etot = -173.045782007075 +517000 ekin = 21.0725470625647 | erot = 29.5449947930599 | epot = -224.413593337603 | etot = -173.796051481978 +518000 ekin = 21.1692298808073 | erot = 27.273466345669 | epot = -224.467250578245 | etot = -176.024554351769 +519000 ekin = 21.5445051781035 | erot = 27.4144674038741 | epot = -224.856924566818 | etot = -175.89795198484 +520000 ekin = 21.8088279707338 | erot = 26.9958167714558 | epot = -225.458073506627 | etot = -176.653428764437 +521000 ekin = 21.3359848054427 | erot = 27.3496112855869 | epot = -226.263472854907 | etot = -177.577876763878 +522000 ekin = 21.383381595961 | erot = 28.5594995391198 | epot = -227.177929279517 | etot = -177.235048144436 +523000 ekin = 22.3312177264689 | erot = 28.7548602321851 | epot = -228.039253797182 | etot = -176.953175838528 +524000 ekin = 22.876818128058 | erot = 30.8759050315318 | epot = -228.592215099028 | etot = -174.839491939438 +525000 ekin = 23.6968405729144 | erot = 30.6366736796914 | epot = -229.121694343188 | etot = -174.788180090583 +526000 ekin = 24.0470079695023 | erot = 27.5141010669624 | epot = -229.424175891327 | etot = -177.863066854862 +527000 ekin = 24.7652559941686 | erot = 24.0459690561378 | epot = -229.423371401068 | etot = -180.612146350762 +528000 ekin = 25.8850187683723 | erot = 21.6623200862783 | epot = -229.307228706866 | etot = -181.759889852215 +529000 ekin = 27.0463610704001 | erot = 22.1786800201847 | epot = -229.038404872887 | etot = -179.813363782302 +530000 ekin = 27.7753267980006 | erot = 21.352696690415 | epot = -228.849367136447 | etot = -179.721343648031 +531000 ekin = 27.8126912344675 | erot = 20.3285370027924 | epot = -228.550501942543 | etot = -180.409273705283 +532000 ekin = 28.6172804460881 | erot = 18.3427969924976 | epot = -228.423163122221 | etot = -181.463085683636 +533000 ekin = 28.2068049753172 | erot = 18.2536479974195 | epot = -228.612314526597 | etot = -182.151861553861 +534000 ekin = 28.4495519996443 | erot = 18.0012277086546 | epot = -228.943853455769 | etot = -182.49307374747 +535000 ekin = 28.9497940969891 | erot = 16.8492155357581 | epot = -229.741275998853 | etot = -183.942266366106 +536000 ekin = 28.5652244837817 | erot = 17.3435379345182 | epot = -230.83687671424 | etot = -184.92811429594 +537000 ekin = 29.022362828562 | erot = 17.9527916225231 | epot = -231.95803351984 | etot = -184.982879068755 +538000 ekin = 29.8174105606222 | erot = 16.0379790395698 | epot = -232.791699361863 | etot = -186.936309761671 +539000 ekin = 29.6952792444876 | erot = 17.4273307073527 | epot = -233.496059263026 | etot = -186.373449311186 +540000 ekin = 29.750585937819 | erot = 20.0144365059585 | epot = -234.056270399686 | etot = -184.291247955909 +541000 ekin = 29.368313343467 | erot = 19.579576821786 | epot = -234.349077090936 | etot = -185.401186925683 +542000 ekin = 28.4447550384428 | erot = 19.7945093762075 | epot = -234.236435613877 | etot = -185.997171199227 +543000 ekin = 27.7587268728516 | erot = 21.2328503430547 | epot = -233.528121996461 | etot = -184.536544780555 +544000 ekin = 28.3225695671127 | erot = 17.802768152032 | epot = -232.50551567328 | etot = -186.380177954136 +545000 ekin = 28.0998287685114 | erot = 19.6585770476894 | epot = -231.387898079567 | etot = -183.629492263366 +546000 ekin = 27.3903651306005 | erot = 21.807934581675 | epot = -230.479365576106 | etot = -181.281065863831 +547000 ekin = 26.7970978237519 | erot = 20.9996558932496 | epot = -229.684797062509 | etot = -181.888043345508 +548000 ekin = 26.7983027373764 | erot = 20.8421351684446 | epot = -228.90155588475 | etot = -181.261117978929 +549000 ekin = 26.188169756037 | erot = 21.0585848868904 | epot = -228.206493092338 | etot = -180.95973844941 +550000 ekin = 26.0140312453881 | erot = 22.5801677208772 | epot = -227.777402823687 | etot = -179.183203857422 +551000 ekin = 25.7757664599119 | erot = 23.9110391567262 | epot = -227.517272594077 | etot = -177.830466977439 +552000 ekin = 25.8315344617212 | erot = 23.7338223198244 | epot = -227.474934810832 | etot = -177.909578029286 +553000 ekin = 25.6747033622136 | erot = 22.7253607563637 | epot = -227.635537487589 | etot = -179.235473369012 +554000 ekin = 25.6047324774861 | erot = 22.6670330249201 | epot = -227.987099764937 | etot = -179.715334262531 +555000 ekin = 26.5879549294076 | erot = 24.0685342421982 | epot = -228.529950924382 | etot = -177.873461752776 +556000 ekin = 27.6268706515679 | erot = 22.1109312637994 | epot = -229.425954027825 | etot = -179.688152112458 +557000 ekin = 28.069112907845 | erot = 26.8965683539211 | epot = -230.584971459936 | etot = -175.61929019817 +558000 ekin = 28.0678083112931 | erot = 25.6618030440032 | epot = -231.991530613965 | etot = -178.261919258669 +559000 ekin = 28.9742033607634 | erot = 26.5724591704157 | epot = -233.463994495035 | etot = -177.917331963856 +560000 ekin = 28.9011051536108 | erot = 25.5889025184335 | epot = -234.725653093072 | etot = -180.235645421027 +561000 ekin = 29.4002126238622 | erot = 26.2954345341183 | epot = -235.835285786746 | etot = -180.139638628766 +562000 ekin = 29.975757760105 | erot = 24.4408981516764 | epot = -236.463195408104 | etot = -182.046539496323 +563000 ekin = 29.7752306165208 | erot = 27.2106096805276 | epot = -236.685322677156 | etot = -179.699482380108 +564000 ekin = 29.8813809383381 | erot = 26.6216283857818 | epot = -236.661076407545 | etot = -180.158067083425 +565000 ekin = 29.6774879892468 | erot = 27.2290939876273 | epot = -236.311809225071 | etot = -179.405227248197 +566000 ekin = 28.6346936939147 | erot = 26.8023560052638 | epot = -235.668742898058 | etot = -180.23169319888 +567000 ekin = 27.3954299875009 | erot = 26.5201802334772 | epot = -234.779541480291 | etot = -180.863931259313 +568000 ekin = 27.4071194817491 | erot = 25.1324696708474 | epot = -233.501854955991 | etot = -180.962265803394 +569000 ekin = 26.6231867984125 | erot = 24.6541363875885 | epot = -232.187184366121 | etot = -180.90986118012 +570000 ekin = 27.6093553036065 | erot = 23.6900717393427 | epot = -230.809430752191 | etot = -179.510003709242 +571000 ekin = 26.9083310567801 | erot = 22.528408139646 | epot = -229.566553491015 | etot = -180.129814294588 +572000 ekin = 26.4716627800808 | erot = 22.2845965716381 | epot = -228.619137213519 | etot = -179.8628778618 +573000 ekin = 26.6971389887138 | erot = 21.8798558769198 | epot = -228.034982255581 | etot = -179.457987389947 +574000 ekin = 27.2478685862593 | erot = 21.7451315224891 | epot = -227.459773842304 | etot = -178.466773733556 +575000 ekin = 28.7134212605173 | erot = 21.3522952166471 | epot = -226.994685152085 | etot = -176.928968674921 +576000 ekin = 28.5222344692551 | erot = 18.8986377279701 | epot = -226.85884558054 | etot = -179.437973383315 +577000 ekin = 29.1715076179565 | erot = 20.1101522026671 | epot = -226.880557883166 | etot = -177.598898062543 +578000 ekin = 29.1958211105308 | erot = 20.240027120463 | epot = -226.916258035043 | etot = -177.480409804049 +579000 ekin = 28.7985703505952 | erot = 18.3977325249373 | epot = -226.88304615327 | etot = -179.686743277737 +580000 ekin = 28.4440078780217 | erot = 18.4595801944313 | epot = -226.943317478502 | etot = -180.039729406048 +581000 ekin = 29.6191385878667 | erot = 18.2815372928574 | epot = -227.074832318056 | etot = -179.174156437332 +582000 ekin = 28.8755366565893 | erot = 17.8411251075596 | epot = -227.166122160148 | etot = -180.449460395999 +583000 ekin = 28.6195101128279 | erot = 17.8287187393535 | epot = -227.132715220626 | etot = -180.684486368445 +584000 ekin = 28.2523600687915 | erot = 17.6307832024022 | epot = -227.251691559433 | etot = -181.368548288239 +585000 ekin = 27.5957630773252 | erot = 17.8252193046033 | epot = -227.442847627708 | etot = -182.021865245779 +586000 ekin = 27.7899511430164 | erot = 18.5604184072932 | epot = -227.520178862255 | etot = -181.169809311945 +587000 ekin = 27.3277470399822 | erot = 19.4404091802981 | epot = -227.404442611801 | etot = -180.636286391521 +588000 ekin = 27.3638216941813 | erot = 20.0988247739979 | epot = -227.0932868642 | etot = -179.630640396021 +589000 ekin = 26.9522108357383 | erot = 19.0940445155609 | epot = -226.797323932239 | etot = -180.751068580939 +590000 ekin = 27.0814604422477 | erot = 18.9210809272503 | epot = -226.462739616754 | etot = -180.460198247256 +591000 ekin = 26.6304741560081 | erot = 19.7073249259863 | epot = -226.366593304564 | etot = -180.02879422257 +592000 ekin = 26.6793460171722 | erot = 22.0507306271919 | epot = -226.36463028426 | etot = -177.634553639896 +593000 ekin = 26.4435671908487 | erot = 22.0663123802426 | epot = -226.444524918504 | etot = -177.934645347413 +594000 ekin = 26.051479512619 | erot = 21.4158049135016 | epot = -226.573432513486 | etot = -179.106148087365 +595000 ekin = 25.6800098048177 | erot = 21.489745642643 | epot = -226.861484159439 | etot = -179.691728711979 +596000 ekin = 25.4982303265013 | erot = 22.0961692232522 | epot = -227.19375202979 | etot = -179.599352480036 +597000 ekin = 24.4179219809124 | erot = 21.221622910841 | epot = -227.371569607757 | etot = -181.732024716003 +598000 ekin = 24.2598938247207 | erot = 23.7729295468385 | epot = -227.36641699774 | etot = -179.333593626181 +599000 ekin = 24.2026897211424 | erot = 23.7935607586132 | epot = -227.120360675563 | etot = -179.124110195808 +600000 ekin = 24.6901303608034 | erot = 22.0458619441968 | epot = -226.63280531999 | etot = -179.89681301499 +601000 ekin = 24.7093667383309 | erot = 23.9592983403602 | epot = -225.919718139048 | etot = -177.251053060357 +602000 ekin = 24.9977163593162 | erot = 21.6808979179701 | epot = -225.225550361662 | etot = -178.546936084376 +603000 ekin = 24.909080272873 | erot = 19.8567647026369 | epot = -224.510932501025 | etot = -179.745087525515 +604000 ekin = 25.7672016321128 | erot = 20.1058382913628 | epot = -223.859317715152 | etot = -177.986277791676 +605000 ekin = 26.2854405598537 | erot = 18.6086042172451 | epot = -223.341754324839 | etot = -178.44770954774 +606000 ekin = 26.8878269017605 | erot = 16.8626720456841 | epot = -223.037062471522 | etot = -179.286563524077 +607000 ekin = 27.708630558942 | erot = 16.2639676386698 | epot = -222.903954806076 | etot = -178.931356608464 +608000 ekin = 27.5722592645523 | erot = 16.050800679878 | epot = -222.655822923886 | etot = -179.032762979456 +609000 ekin = 27.3059305453791 | erot = 16.2526674395162 | epot = -222.499289767144 | etot = -178.940691782249 +610000 ekin = 26.0529834115964 | erot = 17.5407293679719 | epot = -222.559467243073 | etot = -178.965754463504 +611000 ekin = 25.6444622853818 | erot = 17.5578356444653 | epot = -222.540154641407 | etot = -179.33785671156 +612000 ekin = 26.1044768868262 | erot = 16.7678551448027 | epot = -222.589366667697 | etot = -179.717034636068 +613000 ekin = 26.778105103681 | erot = 17.5411817669898 | epot = -222.737319173291 | etot = -178.418032302621 +614000 ekin = 27.6064782364792 | erot = 16.8092616077952 | epot = -222.738962051088 | etot = -178.323222206813 +615000 ekin = 27.202348500151 | erot = 18.1300982120248 | epot = -222.580596496295 | etot = -177.248149784119 +616000 ekin = 26.7294242583747 | erot = 17.8023339715893 | epot = -222.270889821123 | etot = -177.739131591159 +617000 ekin = 25.9673127266019 | erot = 19.4938436622423 | epot = -221.855677631762 | etot = -176.394521242918 +618000 ekin = 24.6649274148857 | erot = 19.7556140429642 | epot = -221.395419093589 | etot = -176.974877635739 +619000 ekin = 23.8246156062723 | erot = 22.6932905362597 | epot = -220.85765285395 | etot = -174.339746711418 +620000 ekin = 22.3922506676526 | erot = 23.1856908985781 | epot = -220.581162841993 | etot = -175.003221275762 +621000 ekin = 21.4430140463455 | erot = 20.0877017400879 | epot = -220.316250852764 | etot = -178.785535066331 +622000 ekin = 21.0282015425459 | erot = 21.2952952107454 | epot = -220.469702077462 | etot = -178.146205324171 +623000 ekin = 20.5485493901374 | erot = 21.9686222594177 | epot = -220.884709147042 | etot = -178.367537497487 +624000 ekin = 20.4116762130833 | erot = 24.4448345310671 | epot = -221.506951111473 | etot = -176.650440367323 +625000 ekin = 20.7086024723278 | erot = 24.9980231142946 | epot = -222.442357834988 | etot = -176.735732248366 +626000 ekin = 21.41397100679 | erot = 25.3578069120284 | epot = -223.283385353664 | etot = -176.511607434846 +627000 ekin = 21.8080912412149 | erot = 22.9275444026493 | epot = -223.892792640231 | etot = -179.157156996367 +628000 ekin = 22.0606300305555 | erot = 21.9874550553957 | epot = -224.361440644786 | etot = -180.313355558834 +629000 ekin = 22.2686585302 | erot = 23.3956059048975 | epot = -224.755334667347 | etot = -179.091070232249 +630000 ekin = 22.7261581540143 | erot = 23.599198071745 | epot = -224.949694798805 | etot = -178.624338573046 +631000 ekin = 22.7545989614576 | erot = 18.6693303881336 | epot = -225.170398987567 | etot = -183.746469637976 +632000 ekin = 22.8582899163666 | erot = 18.8600074747406 | epot = -225.453249516017 | etot = -183.734952124909 +633000 ekin = 22.5940364544595 | erot = 19.5865726816331 | epot = -225.675890763231 | etot = -183.495281627138 +634000 ekin = 21.7360344990529 | erot = 21.1386827787326 | epot = -225.807787978514 | etot = -182.933070700728 +635000 ekin = 22.3638048171573 | erot = 20.8651345753279 | epot = -226.017654598281 | etot = -182.788715205795 +636000 ekin = 23.2564468915411 | erot = 20.9568292454768 | epot = -226.474810466865 | etot = -182.261534329847 +637000 ekin = 23.7446282139124 | erot = 20.9649035011187 | epot = -227.255190257715 | etot = -182.545658542684 +638000 ekin = 24.9768211335302 | erot = 20.7684051797868 | epot = -228.339137670731 | etot = -182.593911357414 +639000 ekin = 25.6081152991627 | erot = 20.5394040856467 | epot = -229.535959313578 | etot = -183.388439928768 +640000 ekin = 25.882879312268 | erot = 21.5458521538092 | epot = -230.501601623652 | etot = -183.072870157574 +641000 ekin = 26.7192719153612 | erot = 21.5077808734751 | epot = -231.311086176637 | etot = -183.084033387801 +642000 ekin = 26.7533018509874 | erot = 22.3868483570804 | epot = -231.697126060187 | etot = -182.556975852119 +643000 ekin = 27.227638812425 | erot = 22.7444906941992 | epot = -231.70041423596 | etot = -181.728284729336 +644000 ekin = 28.2340179730461 | erot = 21.2142453447777 | epot = -231.34574674841 | etot = -181.897483430587 +645000 ekin = 27.9813501134116 | erot = 19.5632665182491 | epot = -230.723712640252 | etot = -183.179096008591 +646000 ekin = 27.3510433641092 | erot = 20.3180919491713 | epot = -229.805725426514 | etot = -182.136590113233 +647000 ekin = 27.4763651215188 | erot = 20.1973565201653 | epot = -228.883194713424 | etot = -181.20947307174 +648000 ekin = 26.9203103910451 | erot = 19.3299558126679 | epot = -228.183094649897 | etot = -181.932828446184 +649000 ekin = 27.1584207863441 | erot = 19.7773817590138 | epot = -227.851865720852 | etot = -180.916063175494 +650000 ekin = 27.8558677817717 | erot = 21.5235280981856 | epot = -227.854497907235 | etot = -178.475102027277 +651000 ekin = 27.4752369028502 | erot = 22.4969948370604 | epot = -228.056030460106 | etot = -178.083798720195 +652000 ekin = 27.8926782089265 | erot = 20.2366908977832 | epot = -228.25658268699 | etot = -180.12721358028 +653000 ekin = 27.833217461393 | erot = 22.8857793598376 | epot = -228.476748982019 | etot = -177.757752160788 +654000 ekin = 28.0840949255035 | erot = 20.7706125191501 | epot = -228.683833272169 | etot = -179.829125827515 +655000 ekin = 27.403762673065 | erot = 22.3510763116526 | epot = -229.021084688067 | etot = -179.266245703349 +656000 ekin = 28.3726446615757 | erot = 22.7742600500831 | epot = -229.347089574997 | etot = -178.200184863339 +657000 ekin = 27.7030235167448 | erot = 21.8629223338815 | epot = -229.434356479491 | etot = -179.868410628864 +658000 ekin = 27.1759488980294 | erot = 23.4533512480567 | epot = -229.408283419532 | etot = -178.778983273446 +659000 ekin = 27.1576709282284 | erot = 21.6330760247461 | epot = -229.142943895062 | etot = -180.352196942087 +660000 ekin = 26.3221730814178 | erot = 21.7821345770448 | epot = -228.723364173055 | etot = -180.619056514592 +661000 ekin = 25.779491442224 | erot = 22.2970031395793 | epot = -228.256343213546 | etot = -180.179848631742 +662000 ekin = 25.2646841713566 | erot = 21.3867459046999 | epot = -227.695753928069 | etot = -181.044323852012 +663000 ekin = 25.788599860439 | erot = 22.1358077324136 | epot = -227.095496572601 | etot = -179.171088979748 +664000 ekin = 25.6902100255482 | erot = 21.1754933170497 | epot = -226.605702908437 | etot = -179.739999565839 +665000 ekin = 25.8071177593121 | erot = 20.2980512970803 | epot = -226.316135130784 | etot = -180.210966074392 +666000 ekin = 25.654039027879 | erot = 19.3527959955109 | epot = -226.278718912648 | etot = -181.271883889258 +667000 ekin = 25.259919176648 | erot = 21.3448305524703 | epot = -226.010298820921 | etot = -179.405549091803 +668000 ekin = 24.899938000725 | erot = 20.4509835382855 | epot = -225.592827118275 | etot = -180.241905579265 +669000 ekin = 24.445106638769 | erot = 20.2026559802712 | epot = -225.189465074759 | etot = -180.541702455719 +670000 ekin = 23.6375178330896 | erot = 21.4368740508129 | epot = -224.732122186456 | etot = -179.657730302553 +671000 ekin = 23.6282860496992 | erot = 21.7094329321311 | epot = -224.008580994932 | etot = -178.670862013101 +672000 ekin = 24.0984504997224 | erot = 21.9403750101964 | epot = -223.13895872841 | etot = -177.100133218492 +673000 ekin = 23.7973496489823 | erot = 20.9987265259934 | epot = -222.393285441872 | etot = -177.597209266896 +674000 ekin = 23.7065530280889 | erot = 22.376642799205 | epot = -221.700044416557 | etot = -175.616848589263 +675000 ekin = 23.001776123468 | erot = 23.6694964963629 | epot = -221.420479977735 | etot = -174.749207357904 +676000 ekin = 22.5164066205241 | erot = 22.6402910589994 | epot = -221.322788427074 | etot = -176.16609074755 +677000 ekin = 22.5497630953929 | erot = 23.1877936778892 | epot = -221.402074795503 | etot = -175.664518022221 +678000 ekin = 21.5585311333769 | erot = 22.8702436982297 | epot = -221.697973670764 | etot = -177.269198839157 +679000 ekin = 21.4618959055948 | erot = 23.3865040507615 | epot = -222.015748334195 | etot = -177.167348377838 +680000 ekin = 21.4622800320567 | erot = 21.4127199547269 | epot = -222.429797710664 | etot = -179.55479772388 +681000 ekin = 21.1737975880679 | erot = 21.5846131769088 | epot = -222.953468011023 | etot = -180.195057246046 +682000 ekin = 21.7254656898551 | erot = 21.6540443362751 | epot = -223.45869005669 | etot = -180.07918003056 +683000 ekin = 21.4183563237426 | erot = 23.8796952031651 | epot = -224.031962106781 | etot = -178.733910579873 +684000 ekin = 22.2181785671375 | erot = 26.4163907692242 | epot = -224.556597387323 | etot = -175.922028050961 +685000 ekin = 22.4057534349632 | erot = 26.3514235333686 | epot = -224.764117789834 | etot = -176.006940821502 +686000 ekin = 21.9879963383394 | erot = 25.5983588287999 | epot = -224.837162072601 | etot = -177.250806905461 +687000 ekin = 21.7554417881072 | erot = 27.0115877106503 | epot = -224.825418203926 | etot = -176.058388705169 +688000 ekin = 21.8197561062317 | erot = 25.0081437700991 | epot = -224.863055701397 | etot = -178.035155825067 +689000 ekin = 21.5892200304501 | erot = 29.2491439251534 | epot = -224.907328455093 | etot = -174.068964499489 +690000 ekin = 21.8426769308178 | erot = 27.2293005592937 | epot = -224.943981990783 | etot = -175.872004500672 +691000 ekin = 22.1363752207295 | erot = 25.7931707752218 | epot = -224.746736914525 | etot = -176.817190918574 +692000 ekin = 22.5352297800636 | erot = 25.3446974399755 | epot = -224.434434618052 | etot = -176.554507398013 +693000 ekin = 22.8091228929751 | erot = 26.4872450844796 | epot = -224.047374463991 | etot = -174.751006486536 +694000 ekin = 22.4873583888692 | erot = 25.6513676536721 | epot = -223.737465620132 | etot = -175.598739577591 +695000 ekin = 23.1242633624005 | erot = 21.5570288691547 | epot = -223.550411341546 | etot = -178.869119109991 +696000 ekin = 24.0628961042017 | erot = 18.7702329767746 | epot = -223.663714460872 | etot = -180.830585379896 +697000 ekin = 24.4595165378671 | erot = 16.374437330644 | epot = -224.303732218758 | etot = -183.469778350247 +698000 ekin = 25.8305878390951 | erot = 15.1686612882172 | epot = -225.420465790738 | etot = -184.421216663426 +699000 ekin = 26.583760876588 | erot = 16.914220924162 | epot = -227.004086871952 | etot = -183.506105071201 +700000 ekin = 27.5797608451701 | erot = 19.1004834812402 | epot = -228.733304055557 | etot = -182.053059729146 +701000 ekin = 28.092598661006 | erot = 19.107193423995 | epot = -230.4398691701 | etot = -183.240077085099 +702000 ekin = 28.038659655595 | erot = 20.8470907300003 | epot = -231.921720460127 | etot = -183.035970074532 +703000 ekin = 28.1176122670283 | erot = 20.4831386988919 | epot = -233.089326607717 | etot = -184.488575641797 +704000 ekin = 28.6795532382639 | erot = 21.9842156401384 | epot = -233.886659285723 | etot = -183.222890407321 +705000 ekin = 28.4117756447571 | erot = 25.4648529190999 | epot = -234.312539385659 | etot = -180.435910821802 +706000 ekin = 27.4926471672545 | erot = 26.570396574273 | epot = -234.463545747886 | etot = -180.400502006358 +707000 ekin = 26.4290449605895 | erot = 29.8098318595607 | epot = -234.288422874891 | etot = -178.049546054741 +708000 ekin = 26.785682949808 | erot = 26.5168034780305 | epot = -233.599155373867 | etot = -180.296668946029 +709000 ekin = 26.1152543232575 | erot = 25.8699376167037 | epot = -232.62906889387 | etot = -180.643876953909 +710000 ekin = 25.640992098621 | erot = 24.9444607038658 | epot = -231.31659516414 | etot = -180.731142361653 +711000 ekin = 24.8084490562813 | erot = 22.41486490139 | epot = -230.188845489325 | etot = -182.965531531653 +712000 ekin = 24.0206122957558 | erot = 23.3639832553073 | epot = -229.544707677943 | etot = -182.16011212688 +713000 ekin = 23.3232426911543 | erot = 23.9964282538794 | epot = -229.263722517708 | etot = -181.944051572675 +714000 ekin = 23.3805726450359 | erot = 23.0699795298048 | epot = -229.169110187163 | etot = -182.718558012323 +715000 ekin = 22.6342143618995 | erot = 23.6996306944786 | epot = -229.323793869064 | etot = -182.989948812685 +716000 ekin = 22.7503175950267 | erot = 24.6103793866802 | epot = -229.738719755983 | etot = -182.378022774277 +717000 ekin = 22.7487828419965 | erot = 23.3120643428286 | epot = -230.199311355603 | etot = -184.138464170778 +718000 ekin = 23.7440282855966 | erot = 21.6662565298252 | epot = -230.594844861738 | etot = -185.184560046316 +719000 ekin = 23.0053134398269 | erot = 21.1345728705727 | epot = -230.919025277455 | etot = -186.779138967055 +720000 ekin = 22.7927824705925 | erot = 18.6486137418451 | epot = -231.312571080127 | etot = -189.871174867689 +721000 ekin = 22.9406443866908 | erot = 19.8512244181128 | epot = -231.525388298161 | etot = -188.733519493358 +722000 ekin = 22.6168297832631 | erot = 19.1089757310031 | epot = -231.486078548655 | etot = -189.760273034388 +723000 ekin = 23.2145903286558 | erot = 18.4327411531208 | epot = -231.073654493071 | etot = -189.426323011295 +724000 ekin = 23.1941486606142 | erot = 20.1152704224142 | epot = -230.393344877734 | etot = -187.083925794705 +725000 ekin = 23.2117542270878 | erot = 20.0416524857156 | epot = -229.681975652754 | etot = -186.428568939951 +726000 ekin = 22.4943249505552 | erot = 17.6255689470432 | epot = -229.018602806407 | etot = -188.898708908808 +727000 ekin = 23.0134120388946 | erot = 16.0733087173804 | epot = -228.449610641761 | etot = -189.362889885486 +728000 ekin = 23.6002606897018 | erot = 17.3538640496192 | epot = -227.894896906635 | etot = -186.940772167314 +729000 ekin = 23.2666739347333 | erot = 15.9737775925554 | epot = -227.639499131122 | etot = -188.399047603833 +730000 ekin = 23.6369012496368 | erot = 15.0574600338378 | epot = -227.615876852929 | etot = -188.921515569454 +731000 ekin = 24.2843158588705 | erot = 14.7532999805969 | epot = -227.863610813074 | etot = -188.825994973606 +732000 ekin = 24.5920563697733 | erot = 15.441921529354 | epot = -228.208536089551 | etot = -188.174558190424 +733000 ekin = 24.9542143587772 | erot = 16.2528554884185 | epot = -228.886245906842 | etot = -187.679176059646 +734000 ekin = 25.1975745295967 | erot = 17.5309997011736 | epot = -229.874798122519 | etot = -187.146223891749 +735000 ekin = 26.3384002839214 | erot = 20.2147377764707 | epot = -231.034141807835 | etot = -184.481003747443 +736000 ekin = 26.9977201223223 | erot = 21.4312348250696 | epot = -232.517347753316 | etot = -184.088392805924 +737000 ekin = 27.106843703555 | erot = 21.9213211360194 | epot = -233.962863053087 | etot = -184.934698213512 +738000 ekin = 27.0817280355982 | erot = 23.1086627439609 | epot = -235.308416470173 | etot = -185.118025690614 +739000 ekin = 27.7017346367214 | erot = 23.0670600140734 | epot = -236.434348689915 | etot = -185.66555403912 +740000 ekin = 27.414483533319 | erot = 22.8495946003411 | epot = -237.159045352128 | etot = -186.894967218468 +741000 ekin = 27.1254940524986 | erot = 25.2136677791409 | epot = -237.27567454816 | etot = -184.936512716521 +742000 ekin = 26.1007467617893 | erot = 24.3083714669445 | epot = -237.110037846066 | etot = -186.700919617333 +743000 ekin = 25.9661191503059 | erot = 24.9966890539635 | epot = -236.568563108752 | etot = -185.605754904482 +744000 ekin = 25.9610162148347 | erot = 24.0267364726876 | epot = -235.718093082982 | etot = -185.73034039546 +745000 ekin = 25.1903410925453 | erot = 20.0322158938195 | epot = -234.647323333736 | etot = -189.424766347371 +746000 ekin = 24.5549018272587 | erot = 19.5333934287955 | epot = -233.457073304408 | etot = -189.368778048353 +747000 ekin = 24.6969973760579 | erot = 19.684765269497 | epot = -232.388047096093 | etot = -188.006284450538 +748000 ekin = 23.8661147826955 | erot = 18.7566250549712 | epot = -231.325158225068 | etot = -188.702418387402 +749000 ekin = 22.8905662925953 | erot = 17.616297562066 | epot = -230.516546812681 | etot = -190.009682958019 +750000 ekin = 21.7762308247725 | erot = 18.808565539541 | epot = -229.678177029533 | etot = -189.09338066522 +751000 ekin = 21.470435101573 | erot = 19.3561756327847 | epot = -229.009265480618 | etot = -188.18265474626 +752000 ekin = 21.9146908855108 | erot = 21.6932584373869 | epot = -228.339869446873 | etot = -184.731920123975 +753000 ekin = 21.3126722507014 | erot = 19.4830994613168 | epot = -227.826644686117 | etot = -187.030872974099 +754000 ekin = 21.9973420006405 | erot = 18.3087877257647 | epot = -227.734582363023 | etot = -187.428452636618 +755000 ekin = 22.0630883354931 | erot = 17.7232559029141 | epot = -227.901903373361 | etot = -188.115559134954 +756000 ekin = 22.7885108553802 | erot = 18.9466234012732 | epot = -228.388591706589 | etot = -186.653457449935 +757000 ekin = 23.4273630235623 | erot = 19.3375649643952 | epot = -229.062755020945 | etot = -186.297827032987 +758000 ekin = 23.957213137725 | erot = 17.6511752357222 | epot = -229.883345819876 | etot = -188.274957446429 +759000 ekin = 24.8000463898566 | erot = 19.7556788733861 | epot = -230.860841170257 | etot = -186.305115907015 +760000 ekin = 24.3481865433343 | erot = 19.5845017015682 | epot = -231.819085479179 | etot = -187.886397234276 +761000 ekin = 24.7383964493482 | erot = 19.7052128432058 | epot = -232.446954772443 | etot = -188.003345479889 +762000 ekin = 24.7648359199342 | erot = 19.1678127120839 | epot = -232.719408348113 | etot = -188.786759716095 +763000 ekin = 24.6386313272633 | erot = 20.2072282597132 | epot = -232.892027596087 | etot = -188.046168009111 +764000 ekin = 24.535646123958 | erot = 22.5770425253206 | epot = -232.923754633562 | etot = -185.811065984283 +765000 ekin = 23.5513975921745 | erot = 23.8339377954301 | epot = -232.76312879921 | etot = -185.377793411606 +766000 ekin = 23.3033290453631 | erot = 23.9531600538532 | epot = -232.376570600668 | etot = -185.120081501452 +767000 ekin = 23.3690671647366 | erot = 21.8572954539486 | epot = -231.660452995211 | etot = -186.434090376525 +768000 ekin = 23.2846487005283 | erot = 21.3431585578876 | epot = -230.788764884581 | etot = -186.160957626165 +769000 ekin = 22.639077883555 | erot = 22.2121122667711 | epot = -230.121718934275 | etot = -185.270528783949 +770000 ekin = 22.9570384866444 | erot = 20.3561307423381 | epot = -229.677968740405 | etot = -186.364799511423 +771000 ekin = 23.4805185151499 | erot = 19.2296467559715 | epot = -229.218370670653 | etot = -186.508205399532 +772000 ekin = 23.6763149012215 | erot = 18.7804644565625 | epot = -229.197189562088 | etot = -186.740410204304 +773000 ekin = 23.2744828335044 | erot = 18.3799138508661 | epot = -229.294843443837 | etot = -187.640446759466 +774000 ekin = 24.1615203598158 | erot = 18.900317215458 | epot = -229.618073899692 | etot = -186.556236324418 +775000 ekin = 24.5357529676979 | erot = 22.7624377798731 | epot = -230.089626217906 | etot = -182.791435470335 +776000 ekin = 24.5386633146364 | erot = 21.1855266154048 | epot = -230.582204299442 | etot = -184.8580143694 +777000 ekin = 25.2498386289825 | erot = 21.3517051740902 | epot = -231.095135150134 | etot = -184.493591347061 +778000 ekin = 25.1773810922395 | erot = 21.7257078056424 | epot = -231.571689532577 | etot = -184.668600634695 +779000 ekin = 25.0706221380908 | erot = 23.206106433149 | epot = -231.920098805104 | etot = -183.643370233864 +780000 ekin = 25.0073948183737 | erot = 23.7843076919343 | epot = -231.940828129371 | etot = -183.149125619063 +781000 ekin = 25.862328682591 | erot = 20.6147635245773 | epot = -231.660475043653 | etot = -185.183382836484 +782000 ekin = 26.0106396574312 | erot = 18.4785712250649 | epot = -231.228955508185 | etot = -186.739744625689 +783000 ekin = 26.3548094027823 | erot = 20.3847656672935 | epot = -230.847881341015 | etot = -184.108306270939 +784000 ekin = 26.9941621418946 | erot = 20.6658207449783 | epot = -230.342301897166 | etot = -182.682319010294 +785000 ekin = 27.1272259996373 | erot = 20.0337747206907 | epot = -229.609935110564 | etot = -182.448934390236 +786000 ekin = 26.2875323551626 | erot = 21.2032948699837 | epot = -228.871206104526 | etot = -181.380378879379 +787000 ekin = 27.102289880841 | erot = 22.7511634245655 | epot = -228.229695505568 | etot = -178.376242200162 +788000 ekin = 26.9004033303382 | erot = 23.284460905515 | epot = -227.746200253144 | etot = -177.561336017291 +789000 ekin = 26.296015640084 | erot = 23.9396195703878 | epot = -227.4595974325 | etot = -177.223962222028 +790000 ekin = 26.0014289202783 | erot = 26.1183503632237 | epot = -227.52011756713 | etot = -175.400338283628 +791000 ekin = 26.0417552278906 | erot = 24.4511943151671 | epot = -227.865832903974 | etot = -177.372883360917 +792000 ekin = 24.7829875539951 | erot = 25.7161813251446 | epot = -228.337129921754 | etot = -177.837961042614 +793000 ekin = 24.1365737213691 | erot = 26.6815526928053 | epot = -229.030608073319 | etot = -178.212481659145 +794000 ekin = 24.2497409488624 | erot = 27.0890119453063 | epot = -229.824908003136 | etot = -178.486155108968 +795000 ekin = 24.6407890606403 | erot = 27.889646525042 | epot = -230.805274185753 | etot = -178.27483860007 +796000 ekin = 25.3265228383185 | erot = 27.1393608545888 | epot = -231.693076803536 | etot = -179.227193110629 +797000 ekin = 26.6978206545278 | erot = 26.0659091687928 | epot = -232.555084872404 | etot = -179.791355049083 +798000 ekin = 26.3339851949647 | erot = 24.0430202875505 | epot = -233.536000193098 | etot = -183.158994710583 +799000 ekin = 26.9068087522464 | erot = 22.6750790932831 | epot = -234.458642892057 | etot = -184.876755046527 +800000 ekin = 27.1539987641759 | erot = 23.0521331292966 | epot = -235.226285042255 | etot = -185.020153148783 +801000 ekin = 28.1094335983316 | erot = 25.0050175559563 | epot = -235.765403988368 | etot = -182.65095283408 +802000 ekin = 28.2095765951819 | erot = 27.782893768378 | epot = -236.074276063345 | etot = -180.081805699785 +803000 ekin = 27.5705368050616 | erot = 28.8940855937134 | epot = -236.110252388434 | etot = -179.645629989659 +804000 ekin = 28.2157687187553 | erot = 27.74636434354 | epot = -236.079369382529 | etot = -180.117236320234 +805000 ekin = 28.320866013253 | erot = 29.9910811282246 | epot = -235.90913845068 | etot = -177.597191309203 +806000 ekin = 28.1050825504931 | erot = 26.9917671949644 | epot = -235.67969557003 | etot = -180.582845824572 +807000 ekin = 28.9805100536259 | erot = 27.4290452324766 | epot = -235.492989203125 | etot = -179.083433917023 +808000 ekin = 28.6297117732318 | erot = 26.5808708304162 | epot = -235.318064848412 | etot = -180.107482244764 +809000 ekin = 27.6485930588141 | erot = 26.8549775475233 | epot = -234.976046493401 | etot = -180.472475887064 +810000 ekin = 27.3535576125066 | erot = 27.4159280488332 | epot = -234.674224241899 | etot = -179.90473858056 +811000 ekin = 26.8179323011295 | erot = 23.7813000955385 | epot = -234.075151851674 | etot = -183.475919455006 +812000 ekin = 25.4460426056691 | erot = 22.5673797708771 | epot = -233.183000295958 | etot = -185.169577919411 +813000 ekin = 24.6447760709675 | erot = 21.8823489885933 | epot = -232.313502763387 | etot = -185.786377703826 +814000 ekin = 23.5292099931413 | erot = 23.5195364453851 | epot = -231.540928013004 | etot = -184.492181574478 +815000 ekin = 23.2925196788094 | erot = 24.0874833263439 | epot = -231.037162145188 | etot = -183.657159140034 +816000 ekin = 22.5686853714983 | erot = 23.2614654221577 | epot = -230.69420971902 | etot = -184.864058925364 +817000 ekin = 21.8281820071653 | erot = 23.5211267469624 | epot = -230.271049994022 | etot = -184.921741239894 +818000 ekin = 21.2884404725207 | erot = 24.902381419566 | epot = -229.858747495004 | etot = -183.667925602917 +819000 ekin = 21.0872506325458 | erot = 24.5311269568262 | epot = -229.338784368977 | etot = -183.720406779605 +820000 ekin = 20.8955721018969 | erot = 25.3653144031468 | epot = -228.629666907205 | etot = -182.368780402161 +821000 ekin = 21.0405754334193 | erot = 21.6474705949844 | epot = -227.730299016778 | etot = -185.042252988374 +822000 ekin = 20.9721716781629 | erot = 21.5305117214123 | epot = -226.866605601223 | etot = -184.363922201648 +823000 ekin = 21.3134444479004 | erot = 18.9497629221593 | epot = -225.861340505134 | etot = -185.598133135074 +824000 ekin = 20.9747397211228 | erot = 18.6168738131577 | epot = -225.064270159964 | etot = -185.472656625683 +825000 ekin = 21.3904407523305 | erot = 18.7811321199529 | epot = -224.367454518582 | etot = -184.195881646298 +826000 ekin = 21.8928774215356 | erot = 18.0229901458568 | epot = -223.971578653884 | etot = -184.055711086492 +827000 ekin = 22.7137879274166 | erot = 17.003583367025 | epot = -223.925754778761 | etot = -184.208383484319 +828000 ekin = 23.27710684341 | erot = 16.767643058574 | epot = -223.977166786808 | etot = -183.932416884824 +829000 ekin = 22.9248196274624 | erot = 16.7826748876662 | epot = -224.203173005046 | etot = -184.495678489918 +830000 ekin = 23.4067478420881 | erot = 18.7934665997725 | epot = -224.482791288573 | etot = -182.282576846713 +831000 ekin = 23.4821697156405 | erot = 18.2729392007921 | epot = -224.915819953911 | etot = -183.160711037479 +832000 ekin = 23.6777143333438 | erot = 18.2278960830696 | epot = -225.489645423005 | etot = -183.584035006592 +833000 ekin = 23.472191617002 | erot = 18.0493053174397 | epot = -226.176378068975 | etot = -184.654881134533 +834000 ekin = 23.7368728904259 | erot = 18.0164626266613 | epot = -226.92716915948 | etot = -185.173833642392 +835000 ekin = 24.1489739233553 | erot = 18.9188017440221 | epot = -227.647120026384 | etot = -184.579344359006 +836000 ekin = 24.9827825556416 | erot = 19.495588151043 | epot = -228.34763399319 | etot = -183.869263286505 +837000 ekin = 25.256659406949 | erot = 18.944776639966 | epot = -228.876405841141 | etot = -184.674969794226 +838000 ekin = 25.6241774229268 | erot = 18.8091020128683 | epot = -229.371952192415 | etot = -184.938672756619 +839000 ekin = 24.937654890099 | erot = 19.8676941565057 | epot = -229.858542408147 | etot = -185.053193361542 +840000 ekin = 24.4858927113979 | erot = 20.165387717701 | epot = -230.274829908799 | etot = -185.6235494797 +841000 ekin = 25.2649920297918 | erot = 24.2935866726487 | epot = -230.699551533791 | etot = -181.14097283135 +842000 ekin = 25.1332828225798 | erot = 25.2707888267597 | epot = -231.095538575756 | etot = -180.691466926417 +843000 ekin = 25.1733374952435 | erot = 25.9799311513388 | epot = -231.399217706907 | etot = -180.245949060324 +844000 ekin = 25.6427133855964 | erot = 26.078509916794 | epot = -231.550673355361 | etot = -179.82945005297 +845000 ekin = 25.1297698352677 | erot = 24.7021906095904 | epot = -231.460774324866 | etot = -181.628813880008 +846000 ekin = 23.9774924150437 | erot = 26.9234963124405 | epot = -231.260980839143 | etot = -180.359992111659 +847000 ekin = 23.9502284491091 | erot = 25.3996788275484 | epot = -230.920723601702 | etot = -181.570816325044 +848000 ekin = 23.6157182559703 | erot = 24.5551104055363 | epot = -230.306195126828 | etot = -182.135366465322 +849000 ekin = 22.6955823420992 | erot = 25.5456755652408 | epot = -229.458091789959 | etot = -181.216833882618 +850000 ekin = 22.0235173219512 | erot = 26.2022873474972 | epot = -228.638684453437 | etot = -180.412879783989 +851000 ekin = 20.3765133939015 | erot = 25.395296129778 | epot = -227.4038640863 | etot = -181.632054562621 +852000 ekin = 19.712651245867 | erot = 22.1621130679229 | epot = -226.183276861571 | etot = -184.308512547781 +853000 ekin = 19.9928897638392 | erot = 20.0874368006941 | epot = -225.284467563439 | etot = -185.204140998906 +854000 ekin = 19.488290778963 | erot = 19.9220642414495 | epot = -224.827954241878 | etot = -185.417599221465 +855000 ekin = 19.0625095702531 | erot = 23.1790778413437 | epot = -224.708495395363 | etot = -182.466907983767 +856000 ekin = 18.2834869557216 | erot = 23.7444220411258 | epot = -224.914568249835 | etot = -182.886659252988 +857000 ekin = 18.0511175672903 | erot = 23.2575694040762 | epot = -225.28875879225 | etot = -183.980071820884 +858000 ekin = 17.987864866636 | erot = 22.7427618173349 | epot = -225.735338610943 | etot = -185.004711926972 +859000 ekin = 18.1389416018411 | erot = 21.3928666667423 | epot = -226.037392251567 | etot = -186.505583982984 +860000 ekin = 18.6141725361191 | erot = 20.6939972933922 | epot = -226.430306906883 | etot = -187.122137077371 +861000 ekin = 18.401448708528 | erot = 19.0196700230753 | epot = -226.81711834723 | etot = -189.395999615627 +862000 ekin = 19.1545854076427 | erot = 19.6617033547467 | epot = -227.136988769577 | etot = -188.320700007187 +863000 ekin = 19.7210305410548 | erot = 19.0006017481044 | epot = -227.58643743169 | etot = -188.864805142531 +864000 ekin = 20.4150266073574 | erot = 17.4275270266597 | epot = -227.954722358838 | etot = -190.112168724821 +865000 ekin = 19.9419797685448 | erot = 18.4620038343303 | epot = -228.340343063655 | etot = -189.93635946078 +866000 ekin = 20.0439020993958 | erot = 19.7882082077027 | epot = -228.670054548891 | etot = -188.837944241793 +867000 ekin = 20.4021140966254 | erot = 16.6652764682189 | epot = -228.856375548282 | etot = -191.788984983438 +868000 ekin = 20.0497264126648 | erot = 15.1372589940697 | epot = -228.9464789622 | etot = -193.759493555466 +869000 ekin = 20.3294773849231 | erot = 15.3005394579943 | epot = -228.69433960582 | etot = -193.064322762902 +870000 ekin = 21.0889922536593 | erot = 16.6120429683399 | epot = -228.508354500254 | etot = -190.807319278254 +871000 ekin = 21.4383179744103 | erot = 15.7484322870451 | epot = -228.210620038394 | etot = -191.023869776939 +872000 ekin = 20.9086609371529 | erot = 15.1111364530204 | epot = -227.78534180259 | etot = -191.765544412416 +873000 ekin = 20.8153441906834 | erot = 16.5761474970315 | epot = -227.299271762687 | etot = -189.907780074972 +874000 ekin = 20.9430061532593 | erot = 16.1679775988649 | epot = -226.763117412711 | etot = -189.652133660586 +875000 ekin = 20.8032036636137 | erot = 17.5698273129444 | epot = -226.415697698183 | etot = -188.042666721625 +876000 ekin = 21.2280022982517 | erot = 17.9072946891329 | epot = -226.028708918809 | etot = -186.893411931424 +877000 ekin = 20.7314119673013 | erot = 18.8567759065314 | epot = -225.75544933082 | etot = -186.167261456988 +878000 ekin = 19.6914373366095 | erot = 18.0844279043814 | epot = -225.736073224764 | etot = -187.960207983773 +879000 ekin = 19.3380672635332 | erot = 20.3104617632777 | epot = -225.910509841808 | etot = -186.261980814997 +880000 ekin = 20.1253722733107 | erot = 19.6280011404237 | epot = -226.214189456348 | etot = -186.460816042614 +881000 ekin = 20.260952001898 | erot = 21.2130237420557 | epot = -226.552056767178 | etot = -185.078081023224 +882000 ekin = 21.3999865884411 | erot = 20.028991688965 | epot = -226.705011052036 | etot = -185.27603277463 +883000 ekin = 20.9234278576856 | erot = 17.6868960387749 | epot = -226.60324790835 | etot = -187.992924011889 +884000 ekin = 20.2953614821548 | erot = 19.6437828087785 | epot = -226.531387224454 | etot = -186.59224293352 +885000 ekin = 20.0270746296784 | erot = 18.5836278581865 | epot = -226.609255319515 | etot = -187.99855283165 +886000 ekin = 20.5051703060542 | erot = 18.0664735117856 | epot = -226.96051309001 | etot = -188.38886927217 +887000 ekin = 20.6026175595096 | erot = 18.6797072756244 | epot = -227.547206365853 | etot = -188.264881530719 +888000 ekin = 21.2323390050554 | erot = 20.9767236317906 | epot = -228.222699335688 | etot = -186.013636698842 +889000 ekin = 21.8381850979202 | erot = 25.4926747228943 | epot = -229.035049210771 | etot = -181.704189389957 +890000 ekin = 21.4079820277754 | erot = 27.1125219125164 | epot = -229.846306308658 | etot = -181.325802368367 +891000 ekin = 20.7821773337589 | erot = 28.3638087372895 | epot = -230.472553686443 | etot = -181.326567615394 +892000 ekin = 20.9530226613445 | erot = 29.3670280639872 | epot = -230.939235576405 | etot = -180.619184851073 +893000 ekin = 20.7215793854111 | erot = 31.0978810463376 | epot = -231.283574476306 | etot = -179.464114044558 +894000 ekin = 19.8695855128928 | erot = 31.7444008344117 | epot = -231.206530399661 | etot = -179.592544052357 +895000 ekin = 20.4710472102287 | erot = 32.2571471114376 | epot = -230.935329589533 | etot = -178.207135267867 +896000 ekin = 20.0060219077691 | erot = 31.457482996745 | epot = -230.39059212909 | etot = -178.927087224576 +897000 ekin = 19.5877677637713 | erot = 30.8725368660366 | epot = -229.679299884647 | etot = -179.218995254839 +898000 ekin = 19.5649042545347 | erot = 30.6384498007997 | epot = -228.784507947033 | etot = -178.581153891699 +899000 ekin = 19.552835254318 | erot = 29.951844791116 | epot = -227.835835338061 | etot = -178.331155292627 +900000 ekin = 19.2943713466608 | erot = 28.266076937142 | epot = -226.951949904772 | etot = -179.391501620969 +901000 ekin = 18.7114972173853 | erot = 25.779754104773 | epot = -226.031983135348 | etot = -181.54073181319 +902000 ekin = 18.7187531634708 | erot = 21.6824516537499 | epot = -225.333624072524 | etot = -184.932419255303 +903000 ekin = 18.5839455909793 | erot = 21.3627578096897 | epot = -224.798501909831 | etot = -184.851798509162 +904000 ekin = 18.3200785166187 | erot = 21.0384699999409 | epot = -224.517265654088 | etot = -185.158717137528 +905000 ekin = 18.2865838363112 | erot = 22.5880133859383 | epot = -224.539131448644 | etot = -183.664534226394 +906000 ekin = 18.8425722270119 | erot = 21.9502833403246 | epot = -224.826601919796 | etot = -184.03374635246 +907000 ekin = 18.236662353643 | erot = 21.6508700749443 | epot = -225.411854073913 | etot = -185.524321645325 +908000 ekin = 19.0863284801222 | erot = 21.7256265222381 | epot = -225.925114677336 | etot = -185.113159674975 +909000 ekin = 18.6818812816023 | erot = 20.5599381624967 | epot = -226.282894133629 | etot = -187.04107468953 +910000 ekin = 19.0812656136231 | erot = 20.4145332853015 | epot = -226.698405476378 | etot = -187.202606577453 +911000 ekin = 18.9756818734077 | erot = 19.7026952453737 | epot = -227.201366089943 | etot = -188.522988971161 +912000 ekin = 19.4517334786722 | erot = 19.3460897587287 | epot = -227.803131570748 | etot = -189.005308333347 +913000 ekin = 19.487052846439 | erot = 19.4558063021173 | epot = -228.833499323783 | etot = -189.890640175227 +914000 ekin = 20.0013452620764 | erot = 19.8883578065421 | epot = -230.188717691798 | etot = -190.299014623179 +915000 ekin = 20.9190174527208 | erot = 21.5162066495227 | epot = -231.33235656658 | etot = -188.897132464337 +916000 ekin = 21.0408041290695 | erot = 20.6706622893139 | epot = -232.345019966097 | etot = -190.633553547713 +917000 ekin = 21.4182021320957 | erot = 20.3350739399058 | epot = -233.071031631301 | etot = -191.317755559299 +918000 ekin = 22.0971055055586 | erot = 18.9655185938109 | epot = -233.580798555561 | etot = -192.518174456191 +919000 ekin = 22.5486106562676 | erot = 18.3948377546432 | epot = -234.050312577178 | etot = -193.106864166267 +920000 ekin = 23.3254614038352 | erot = 19.5922944610403 | epot = -234.48534712321 | etot = -191.567591258335 +921000 ekin = 23.5452459126828 | erot = 20.5850080381015 | epot = -234.86333152558 | etot = -190.733077574796 +922000 ekin = 23.548927893765 | erot = 21.8847693351997 | epot = -235.159655748814 | etot = -189.72595851985 +923000 ekin = 23.6264800883718 | erot = 24.823701669703 | epot = -235.319615013714 | etot = -186.869433255639 +924000 ekin = 23.4484029162379 | erot = 25.2387940247724 | epot = -235.348442838844 | etot = -186.661245897834 +925000 ekin = 23.7581201931874 | erot = 26.0564388640377 | epot = -235.235791589113 | etot = -185.421232531888 +926000 ekin = 23.2671712311938 | erot = 27.0589269562523 | epot = -234.804321198793 | etot = -184.478223011347 +927000 ekin = 23.0270381962365 | erot = 29.4095030756175 | epot = -234.307939870163 | etot = -181.871398598309 +928000 ekin = 23.140501344179 | erot = 27.0790502179807 | epot = -233.844847745639 | etot = -183.62529618348 +929000 ekin = 22.2734898741118 | erot = 27.0674755071555 | epot = -233.049914186603 | etot = -183.708948805335 +930000 ekin = 21.6339427121745 | erot = 25.2225644782622 | epot = -232.095625490262 | etot = -185.239118299825 +931000 ekin = 20.9327398893734 | erot = 22.3817305427933 | epot = -231.012404519165 | etot = -187.697934086999 +932000 ekin = 20.4822193525442 | erot = 22.9972350477763 | epot = -230.147455250577 | etot = -186.668000850256 +933000 ekin = 19.9660353920888 | erot = 24.4740543358249 | epot = -229.586577553208 | etot = -185.146487825294 +934000 ekin = 19.3969944972964 | erot = 23.9687951023098 | epot = -229.129558438895 | etot = -185.763768839289 +935000 ekin = 18.8183272744565 | erot = 23.494590376579 | epot = -228.829650383225 | etot = -186.516732732189 +936000 ekin = 17.9161255220784 | erot = 26.3097805675523 | epot = -228.725255966952 | etot = -184.499349877321 +937000 ekin = 17.4090072925044 | erot = 28.2846119714553 | epot = -228.595685952083 | etot = -182.902066688124 +938000 ekin = 17.7095687249429 | erot = 28.4339381503916 | epot = -228.52964518166 | etot = -182.386138306326 +939000 ekin = 17.5520408874173 | erot = 27.0941576154426 | epot = -228.469555611768 | etot = -183.823357108909 +940000 ekin = 17.1798814813059 | erot = 25.8182574439337 | epot = -228.458369765694 | etot = -185.460230840454 +941000 ekin = 18.3127771365279 | erot = 26.1340829522924 | epot = -228.605257427977 | etot = -184.158397339157 +942000 ekin = 18.4394261942677 | erot = 25.2374530821303 | epot = -228.698077294464 | etot = -185.021198018066 +943000 ekin = 18.2926042504087 | erot = 25.6259778525084 | epot = -228.714835650707 | etot = -184.796253547789 +944000 ekin = 18.1985428862211 | erot = 27.2944037574074 | epot = -228.856509809853 | etot = -183.363563166225 +945000 ekin = 18.5074415121775 | erot = 27.6142744599881 | epot = -229.209548154119 | etot = -183.087832181953 +946000 ekin = 19.2233115923275 | erot = 29.6826055408939 | epot = -229.700854946272 | etot = -180.79493781305 +947000 ekin = 19.2209049259883 | erot = 28.9510045058796 | epot = -230.298982034344 | etot = -182.127072602476 +948000 ekin = 19.7441291687864 | erot = 26.2906426684946 | epot = -230.779259933587 | etot = -184.744488096306 +949000 ekin = 19.4506543919674 | erot = 26.8808216821455 | epot = -231.059979079511 | etot = -184.728503005398 +950000 ekin = 20.1645638300332 | erot = 25.6765899295848 | epot = -231.255749555474 | etot = -185.414595795856 +951000 ekin = 20.6156032604793 | erot = 23.3780963018669 | epot = -231.363279926649 | etot = -187.369580364303 +952000 ekin = 20.397762898021 | erot = 21.9317814265749 | epot = -231.413145962119 | etot = -189.083601637523 +953000 ekin = 21.0736084801864 | erot = 21.1438497831439 | epot = -231.535497877041 | etot = -189.318039613711 +954000 ekin = 22.2970457335312 | erot = 21.8052778907762 | epot = -231.61117831621 | etot = -187.508854691902 +955000 ekin = 22.119368227684 | erot = 23.2345496019292 | epot = -231.828383029989 | etot = -186.474465200376 +956000 ekin = 21.4925632863079 | erot = 21.4930515028271 | epot = -232.064300377829 | etot = -189.078685588694 +957000 ekin = 20.8333682688634 | erot = 22.8032486196631 | epot = -232.190793202397 | etot = -188.554176313871 +958000 ekin = 19.8501740638794 | erot = 24.4089530073582 | epot = -232.249982663747 | etot = -187.990855592509 +959000 ekin = 19.2680019449165 | erot = 25.5054723395896 | epot = -232.152549289162 | etot = -187.379075004656 +960000 ekin = 19.7794915155661 | erot = 24.9916198272161 | epot = -231.918033034319 | etot = -187.146921691537 +961000 ekin = 19.2751025937535 | erot = 25.8738975860354 | epot = -231.741716385163 | etot = -186.592716205374 +962000 ekin = 19.5337863893408 | erot = 24.9356255276758 | epot = -231.55739577143 | etot = -187.087983854414 +963000 ekin = 18.9999723551409 | erot = 25.6087844134591 | epot = -231.447506108069 | etot = -186.838749339469 +964000 ekin = 18.8752847703513 | erot = 24.9133910089691 | epot = -231.338447218817 | etot = -187.549771439496 +965000 ekin = 19.291184662028 | erot = 26.9200173912746 | epot = -231.200004911496 | etot = -184.988802858193 +966000 ekin = 19.9923055028309 | erot = 23.6358047261547 | epot = -231.075767261895 | etot = -187.44765703291 +967000 ekin = 20.7057273743393 | erot = 22.5792578588179 | epot = -230.879832297065 | etot = -187.594847063908 +968000 ekin = 20.9571086143562 | erot = 20.068819571795 | epot = -230.940571243941 | etot = -189.914643057789 +969000 ekin = 21.1817427297271 | erot = 21.825570412089 | epot = -231.039838752312 | etot = -188.032525610496 +970000 ekin = 21.6764110888425 | erot = 18.6641228269477 | epot = -231.330833358017 | etot = -190.990299442226 +971000 ekin = 21.6293984081523 | erot = 20.4985343496002 | epot = -231.743853106541 | etot = -189.615920348789 +972000 ekin = 21.8321017334667 | erot = 24.1203627051505 | epot = -232.392520631785 | etot = -186.440056193167 +973000 ekin = 22.2085815332021 | erot = 23.693087815175 | epot = -232.912739470324 | etot = -187.011070121947 +974000 ekin = 23.847360088775 | erot = 24.6762793762862 | epot = -233.368044095902 | etot = -184.844404630841 +975000 ekin = 23.8772760481354 | erot = 23.8186315371493 | epot = -233.675813480515 | etot = -185.979905895231 +976000 ekin = 24.8508847684197 | erot = 25.4916104671426 | epot = -233.730386974331 | etot = -183.387891738769 +977000 ekin = 25.503947524416 | erot = 25.977795351237 | epot = -233.493574624629 | etot = -182.011831748976 +978000 ekin = 25.1301492488327 | erot = 23.6629990089568 | epot = -232.903591402815 | etot = -184.110443145025 +979000 ekin = 24.5159482950054 | erot = 23.0268756855837 | epot = -231.985954800605 | etot = -184.443130820016 +980000 ekin = 24.3566813412311 | erot = 22.1670075667718 | epot = -230.990647999228 | etot = -184.466959091225 +981000 ekin = 23.9671984077651 | erot = 21.1028376661039 | epot = -230.100691904619 | etot = -185.03065583075 +982000 ekin = 24.2014904181518 | erot = 21.766454128543 | epot = -229.357805757613 | etot = -183.389861210918 +983000 ekin = 24.7761393638494 | erot = 21.5867990158502 | epot = -228.528183005968 | etot = -182.165244626269 +984000 ekin = 24.762354593527 | erot = 20.3394309281687 | epot = -227.693626881489 | etot = -182.591841359793 +985000 ekin = 23.1046341904546 | erot = 20.4859555093025 | epot = -226.832364952595 | etot = -183.241775252838 +986000 ekin = 22.9917171657182 | erot = 19.6850542240413 | epot = -225.931729672514 | etot = -183.254958282755 +987000 ekin = 23.0807717247555 | erot = 18.7933780253197 | epot = -225.294914737568 | etot = -183.420764987493 +988000 ekin = 23.4666498858033 | erot = 18.3944401818207 | epot = -224.462201121502 | etot = -182.601111053878 +989000 ekin = 22.8294990773184 | erot = 18.3438283695259 | epot = -223.609265715967 | etot = -182.435938269123 +990000 ekin = 22.7066871299428 | erot = 18.5469186746782 | epot = -222.854303271458 | etot = -181.600697466837 +991000 ekin = 22.1383192479068 | erot = 18.4323256035066 | epot = -222.260388874341 | etot = -181.689744022928 +992000 ekin = 21.6825567231224 | erot = 17.8750037490483 | epot = -221.638206330132 | etot = -182.080645857962 +993000 ekin = 21.6468556176261 | erot = 19.5312645063955 | epot = -221.115778704445 | etot = -179.937658580423 +994000 ekin = 21.4467710605119 | erot = 22.8410951796741 | epot = -220.729552539755 | etot = -176.441686299569 +995000 ekin = 22.4071907674418 | erot = 20.5892070380571 | epot = -220.394740391854 | etot = -177.398342586355 +996000 ekin = 22.1528083326795 | erot = 20.104343598086 | epot = -220.236106067073 | etot = -177.978954136307 +997000 ekin = 21.4854485286746 | erot = 19.7617644517094 | epot = -220.302222594169 | etot = -179.055009613785 +998000 ekin = 22.1449863079611 | erot = 20.4384133517957 | epot = -220.780253661163 | etot = -178.196854001406 +999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 +1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 + 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 +Loop time of 49.9988 on 1 procs for 1000000 steps with 26 atoms + +Performance: 29.480 ns/day, 0.814 hours/ns, 20000.476 timesteps/s, 520.012 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 42.93 | 42.93 | 42.93 | 0.0 | 85.86 +Bond | 1.1736 | 1.1736 | 1.1736 | 0.0 | 2.35 +Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 0.02 +Comm | 0.2842 | 0.2842 | 0.2842 | 0.0 | 0.57 +Output | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.45 +Modify | 5.1366 | 5.1366 | 5.1366 | 0.0 | 10.27 +Other | | 0.2401 | | | 0.48 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301 ave 301 max 301 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:50 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 new file mode 100644 index 0000000000..17269a0e91 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 23.3890953137706 | erot = 19.6410994523669 | epot = -223.453852955672 | etot = -180.423658189535 +2000 ekin = 23.1636407259802 | erot = 21.3625588607293 | epot = -224.083184468805 | etot = -179.556984882096 +3000 ekin = 23.2806646382535 | erot = 22.5430917602388 | epot = -224.768803309422 | etot = -178.945046910929 +4000 ekin = 23.9982606831172 | erot = 23.3468002016785 | epot = -225.369139455231 | etot = -178.024078570435 +5000 ekin = 24.165831446691 | erot = 24.309309123119 | epot = -225.647777921139 | etot = -177.172637351329 +6000 ekin = 24.6463592700502 | erot = 24.0743926173796 | epot = -225.506791813463 | etot = -176.786039926033 +7000 ekin = 24.3535569942788 | erot = 23.7545459891526 | epot = -225.024405145301 | etot = -176.91630216187 +8000 ekin = 24.1086868814849 | erot = 22.0830265599649 | epot = -224.271997801092 | etot = -178.080284359642 +9000 ekin = 23.6657562363458 | erot = 23.1988592381777 | epot = -223.434572814547 | etot = -176.569957340023 +10000 ekin = 24.3232494642814 | erot = 24.4646190421148 | epot = -222.599352113837 | etot = -173.811483607441 +11000 ekin = 23.5151408185546 | erot = 24.7247948775442 | epot = -221.829445800186 | etot = -173.589510104087 +12000 ekin = 23.1685925031279 | erot = 24.5168702274895 | epot = -221.283446631497 | etot = -173.597983900879 +13000 ekin = 22.5542770265459 | erot = 23.5479562044803 | epot = -220.966648997482 | etot = -174.864415766456 +14000 ekin = 22.1812934517937 | erot = 22.8843950945786 | epot = -220.909390045146 | etot = -175.843701498774 +15000 ekin = 21.6910740763736 | erot = 20.1250177447006 | epot = -221.050686326242 | etot = -179.234594505167 +16000 ekin = 22.4093549284696 | erot = 20.736944453168 | epot = -221.640495388654 | etot = -178.494196007016 +17000 ekin = 22.679935542291 | erot = 20.1401904659941 | epot = -222.539917467256 | etot = -179.71979145897 +18000 ekin = 22.7533504972992 | erot = 22.7880003534203 | epot = -223.497938845177 | etot = -177.956587994457 +19000 ekin = 22.6910824257598 | erot = 22.6775801630857 | epot = -224.397974314829 | etot = -179.029311725984 +20000 ekin = 22.4764122530343 | erot = 23.7180217709408 | epot = -225.277618576532 | etot = -179.083184552557 +21000 ekin = 22.3910995469036 | erot = 23.2739103814922 | epot = -226.054371546779 | etot = -180.389361618383 +22000 ekin = 22.7568179157572 | erot = 22.0747817368078 | epot = -226.677846442693 | etot = -181.846246790128 +23000 ekin = 23.0388332875658 | erot = 21.0371096765612 | epot = -226.873115293642 | etot = -182.797172329515 +24000 ekin = 22.9280961752663 | erot = 20.7369981826367 | epot = -226.863624686001 | etot = -183.198530328098 +25000 ekin = 23.1552675069494 | erot = 22.7089539602996 | epot = -226.603802406831 | etot = -180.739580939582 +26000 ekin = 23.1603034696877 | erot = 24.1226336440568 | epot = -226.15389780062 | etot = -178.870960686875 +27000 ekin = 22.8639956982148 | erot = 24.9308927260679 | epot = -225.734799028865 | etot = -177.939910604582 +28000 ekin = 22.8686406093792 | erot = 24.6702817199638 | epot = -225.404399605183 | etot = -177.865477275841 +29000 ekin = 22.7329708724114 | erot = 24.8206803603672 | epot = -225.288544762221 | etot = -177.734893529442 +30000 ekin = 23.2224697595134 | erot = 24.1186993911772 | epot = -225.281641810783 | etot = -177.940472660093 +31000 ekin = 23.2116217901824 | erot = 21.2110758669747 | epot = -225.379848736762 | etot = -180.957151079605 +32000 ekin = 22.6705345674289 | erot = 21.1222567836579 | epot = -225.626990597972 | etot = -181.834199246885 +33000 ekin = 22.5742554775595 | erot = 23.8115179286177 | epot = -226.196557922731 | etot = -179.810784516554 +34000 ekin = 22.4811628913946 | erot = 23.1703307206031 | epot = -227.132725939902 | etot = -181.481232327904 +35000 ekin = 22.1305128996843 | erot = 21.7768358380573 | epot = -228.241546350004 | etot = -184.334197612262 +36000 ekin = 22.3064371288266 | erot = 23.6090073902907 | epot = -229.291792709837 | etot = -183.37634819072 +37000 ekin = 22.7954030625747 | erot = 26.5244949994173 | epot = -230.44896109423 | etot = -181.129063032238 +38000 ekin = 22.021936313581 | erot = 28.7809192800672 | epot = -231.527472091849 | etot = -180.724616498201 +39000 ekin = 21.4311061995551 | erot = 30.0076463982257 | epot = -232.292567603581 | etot = -180.8538150058 +40000 ekin = 22.1961102532617 | erot = 28.4384036307401 | epot = -232.768624821777 | etot = -182.134110937775 +41000 ekin = 22.1632663233095 | erot = 27.8241627319402 | epot = -232.914504546317 | etot = -182.927075491067 +42000 ekin = 21.1410868775786 | erot = 26.870218141795 | epot = -232.876921131849 | etot = -184.865616112475 +43000 ekin = 21.3077823999456 | erot = 29.4997981842649 | epot = -232.609490543326 | etot = -181.801909959116 +44000 ekin = 21.0347661835417 | erot = 30.6694367820553 | epot = -232.102541009681 | etot = -180.398338044084 +45000 ekin = 20.0324931780768 | erot = 31.6373084224142 | epot = -231.359075571458 | etot = -179.689273970967 +46000 ekin = 19.8601076626959 | erot = 27.6516450222689 | epot = -230.481472443215 | etot = -182.96971975825 +47000 ekin = 19.9409510348244 | erot = 24.2746077209965 | epot = -229.669745177728 | etot = -185.454186421907 +48000 ekin = 20.2692406564663 | erot = 24.1549347770059 | epot = -228.892944669037 | etot = -184.468769235565 +49000 ekin = 19.7308285932956 | erot = 25.0778897556889 | epot = -228.04425642055 | etot = -183.235538071566 +50000 ekin = 19.5156647106263 | erot = 22.9395420283448 | epot = -227.011157830413 | etot = -184.555951091442 +51000 ekin = 19.6024948282074 | erot = 24.0313890926859 | epot = -226.023373255268 | etot = -182.389489334375 +52000 ekin = 19.8286591378852 | erot = 22.0208354730768 | epot = -225.032119343055 | etot = -183.182624732093 +53000 ekin = 19.3575981919063 | erot = 22.7897166177213 | epot = -224.158699287711 | etot = -182.011384478083 +54000 ekin = 19.597311059818 | erot = 23.0278186836853 | epot = -223.146432587169 | etot = -180.521302843666 +55000 ekin = 19.3207453743081 | erot = 22.0468752508626 | epot = -222.056416747158 | etot = -180.688796121987 +56000 ekin = 18.9770983953914 | erot = 20.6896918925267 | epot = -221.097322814135 | etot = -181.430532526217 +57000 ekin = 19.2291543150894 | erot = 18.2138179116051 | epot = -220.326696880738 | etot = -182.883724654043 +58000 ekin = 19.7989002082911 | erot = 17.8570481045562 | epot = -219.66066516308 | etot = -182.004716850233 +59000 ekin = 20.1354893580566 | erot = 18.0275449356124 | epot = -219.109861890285 | etot = -180.946827596616 +60000 ekin = 20.1400165937336 | erot = 16.7164726976129 | epot = -218.497904222289 | etot = -181.641414930942 +61000 ekin = 20.4228706753348 | erot = 15.3375065644544 | epot = -217.960810097484 | etot = -182.200432857695 +62000 ekin = 20.1686520767929 | erot = 14.8244535971852 | epot = -217.555103496147 | etot = -182.561997822169 +63000 ekin = 19.311066891783 | erot = 16.0064319386931 | epot = -217.355843552053 | etot = -182.038344721576 +64000 ekin = 18.6500742611855 | erot = 16.7733280191606 | epot = -217.424263371911 | etot = -182.000861091564 +65000 ekin = 18.4635153424261 | erot = 17.7526461844363 | epot = -217.607200736113 | etot = -181.391039209251 +66000 ekin = 18.0355770665484 | erot = 17.7854478795887 | epot = -217.893635735966 | etot = -182.072610789828 +67000 ekin = 18.7683164596081 | erot = 19.080252052141 | epot = -218.398035038712 | etot = -180.549466526963 +68000 ekin = 19.5633237463074 | erot = 19.5360521825708 | epot = -219.279673886377 | etot = -180.180297957499 +69000 ekin = 20.2188862219853 | erot = 20.833043152936 | epot = -220.282200151711 | etot = -179.23027077679 +70000 ekin = 20.9970230548361 | erot = 19.0573782912758 | epot = -221.465010968187 | etot = -181.410609622075 +71000 ekin = 22.2151160410886 | erot = 18.5722600954372 | epot = -222.617922299482 | etot = -181.830546162956 +72000 ekin = 23.0812082679138 | erot = 20.9554395379592 | epot = -224.077548221027 | etot = -180.040900415154 +73000 ekin = 24.1112874481562 | erot = 21.3307333887604 | epot = -225.657040151954 | etot = -180.215019315038 +74000 ekin = 25.1420377195353 | erot = 21.9350931527228 | epot = -226.775976258114 | etot = -179.698845385856 +75000 ekin = 25.4905080277013 | erot = 20.8716474966583 | epot = -227.44994158467 | etot = -181.087786060311 +76000 ekin = 26.1889777417351 | erot = 18.9373050893096 | epot = -227.905073960386 | etot = -182.778791129342 +77000 ekin = 26.6309013716286 | erot = 19.5714794491311 | epot = -228.081005377953 | etot = -181.878624557193 +78000 ekin = 27.3057147200393 | erot = 19.5248231586005 | epot = -228.040153322525 | etot = -181.209615443886 +79000 ekin = 28.2640662888057 | erot = 20.2680283946488 | epot = -227.894218120703 | etot = -179.362123437249 +80000 ekin = 28.8799414765843 | erot = 21.2755780503219 | epot = -227.426549194774 | etot = -177.271029667868 +81000 ekin = 28.0858484625652 | erot = 21.7656751298647 | epot = -226.837288216447 | etot = -176.985764624017 +82000 ekin = 27.5576739603813 | erot = 21.5235335244366 | epot = -226.257098694314 | etot = -177.175891209496 +83000 ekin = 27.0556891289388 | erot = 22.6329456874458 | epot = -225.705589513145 | etot = -176.01695469676 +84000 ekin = 26.940061932639 | erot = 22.4076039984471 | epot = -225.381193301861 | etot = -176.033527370774 +85000 ekin = 26.525652465447 | erot = 24.4523763465308 | epot = -225.328349372335 | etot = -174.350320560357 +86000 ekin = 26.2488146649899 | erot = 24.9404486230819 | epot = -225.600551034373 | etot = -174.411287746301 +87000 ekin = 25.8921444638997 | erot = 23.8549898140682 | epot = -225.944879311363 | etot = -176.197745033396 +88000 ekin = 26.2103045690956 | erot = 23.1783147432123 | epot = -226.027774274625 | etot = -176.639154962317 +89000 ekin = 25.9835312219869 | erot = 24.2571523005165 | epot = -225.843728416076 | etot = -175.603044893573 +90000 ekin = 25.0784166533943 | erot = 23.6606895366222 | epot = -225.518913230511 | etot = -176.779807040494 +91000 ekin = 25.1550989963772 | erot = 24.611658714882 | epot = -225.044629759836 | etot = -175.277872048577 +92000 ekin = 24.6322805735348 | erot = 23.0482358024938 | epot = -224.419349930751 | etot = -176.738833554722 +93000 ekin = 24.180459234874 | erot = 20.7592927466895 | epot = -223.586212452689 | etot = -178.646460471126 +94000 ekin = 22.9793960468067 | erot = 20.9605947384726 | epot = -222.799813856714 | etot = -178.859823071435 +95000 ekin = 22.0929244299446 | erot = 22.3265647171473 | epot = -222.029129765178 | etot = -177.609640618086 +96000 ekin = 21.7264489643602 | erot = 21.1719809671405 | epot = -221.221631774717 | etot = -178.323201843216 +97000 ekin = 21.4220036658247 | erot = 21.3543994979149 | epot = -220.52548534737 | etot = -177.74908218363 +98000 ekin = 20.0618032599352 | erot = 22.5876428184093 | epot = -219.923872605452 | etot = -177.274426527108 +99000 ekin = 19.3288174724157 | erot = 23.7511671518151 | epot = -219.367088850842 | etot = -176.287104226611 +100000 ekin = 18.4832594748416 | erot = 23.1505163286733 | epot = -218.93835041027 | etot = -177.304574606755 +101000 ekin = 18.2036045057376 | erot = 23.4110434093513 | epot = -218.810174271335 | etot = -177.195526356247 +102000 ekin = 19.1822681980068 | erot = 24.5380584864956 | epot = -219.20692211123 | etot = -175.486595426727 +103000 ekin = 19.6432797836894 | erot = 24.6590917201035 | epot = -219.897839906815 | etot = -175.595468403022 +104000 ekin = 20.1705942940374 | erot = 24.5511248426482 | epot = -220.691524456858 | etot = -175.969805320173 +105000 ekin = 20.4521236023122 | erot = 24.9947804545851 | epot = -221.484673188626 | etot = -176.037769131728 +106000 ekin = 20.2290985098953 | erot = 27.3725689281464 | epot = -222.355241194015 | etot = -174.753573755973 +107000 ekin = 20.8434847834034 | erot = 26.3604100874063 | epot = -223.150037642897 | etot = -175.946142772087 +108000 ekin = 21.412418363854 | erot = 28.2162878060305 | epot = -223.460424862129 | etot = -173.831718692244 +109000 ekin = 21.4548274110363 | erot = 30.3230159735583 | epot = -223.240254565236 | etot = -171.462411180641 +110000 ekin = 21.0213729404218 | erot = 29.3710550207835 | epot = -222.579286542226 | etot = -172.186858581021 +111000 ekin = 20.9967841720846 | erot = 26.7618200853704 | epot = -221.876250793147 | etot = -174.117646535692 +112000 ekin = 21.7067956747879 | erot = 24.9536304481639 | epot = -221.394505355036 | etot = -174.734079232084 +113000 ekin = 21.4580535818318 | erot = 22.7691051824902 | epot = -221.519820597203 | etot = -177.292661832881 +114000 ekin = 22.2538283177252 | erot = 22.1731381215523 | epot = -221.687750534437 | etot = -177.260784095159 +115000 ekin = 22.7396594344901 | erot = 20.8608644375928 | epot = -222.152243091207 | etot = -178.551719219124 +116000 ekin = 24.1978150545115 | erot = 21.3688456685818 | epot = -222.980866690549 | etot = -177.414205967455 +117000 ekin = 25.4933258533643 | erot = 22.6030027739669 | epot = -224.127289238825 | etot = -176.030960611493 +118000 ekin = 26.5632696276086 | erot = 22.5348729995318 | epot = -225.275605356332 | etot = -176.177462729191 +119000 ekin = 27.3565904118111 | erot = 23.0690511978526 | epot = -226.447636503629 | etot = -176.021994893965 +120000 ekin = 29.3515149477993 | erot = 22.9538643517138 | epot = -227.384133540075 | etot = -175.078754240562 +121000 ekin = 30.5981861627602 | erot = 24.0718786854702 | epot = -228.0863722092 | etot = -173.416307360969 +122000 ekin = 30.8337076451186 | erot = 21.5728983486705 | epot = -228.574513811433 | etot = -176.167907817644 +123000 ekin = 31.5034781314849 | erot = 24.7369743163131 | epot = -228.825132694326 | etot = -172.584680246528 +124000 ekin = 32.5012268554423 | erot = 22.3540490361114 | epot = -229.031726697549 | etot = -174.176450805995 +125000 ekin = 32.7837623568763 | erot = 21.6390695988794 | epot = -229.355357070393 | etot = -174.932525114638 +126000 ekin = 34.6524233539235 | erot = 20.8886638576163 | epot = -229.754016136603 | etot = -174.212928925063 +127000 ekin = 34.0859583483566 | erot = 20.87571356796 | epot = -230.186745529299 | etot = -175.225073612982 +128000 ekin = 33.3654002002854 | erot = 17.8696662885262 | epot = -230.452008826877 | etot = -179.216942338065 +129000 ekin = 32.879700171019 | erot = 20.1227819588362 | epot = -230.66738519366 | etot = -177.664903063805 +130000 ekin = 32.5779755655807 | erot = 22.5079760785794 | epot = -230.755161253226 | etot = -175.669209609066 +131000 ekin = 32.0009253066221 | erot = 23.4002695617563 | epot = -230.587415910688 | etot = -175.186221042309 +132000 ekin = 30.6104507658518 | erot = 23.2152891369288 | epot = -230.187009153994 | etot = -176.361269251214 +133000 ekin = 30.0801055500021 | erot = 24.89872490236 | epot = -229.502463574013 | etot = -174.523633121651 +134000 ekin = 29.5703478432003 | erot = 25.5419443422135 | epot = -228.376328698803 | etot = -173.264036513389 +135000 ekin = 27.8494638285662 | erot = 22.1463271581356 | epot = -226.796614760718 | etot = -176.800823774016 +136000 ekin = 26.7413064146633 | erot = 24.9789465866713 | epot = -225.063840059921 | etot = -173.343587058586 +137000 ekin = 25.6957193105053 | erot = 20.7412156523377 | epot = -223.397630735845 | etot = -176.960695773002 +138000 ekin = 23.6295036307194 | erot = 22.156062146465 | epot = -221.790362287186 | etot = -176.004796510002 +139000 ekin = 21.3906159765428 | erot = 21.7146099871639 | epot = -220.250844850201 | etot = -177.145618886495 +140000 ekin = 20.4985795938428 | erot = 20.8528672558468 | epot = -218.909318457139 | etot = -177.557871607449 +141000 ekin = 20.0359949166403 | erot = 21.2802479225099 | epot = -217.577251694951 | etot = -176.261008855801 +142000 ekin = 18.9631892259955 | erot = 19.8482921778254 | epot = -216.554661187853 | etot = -177.743179784032 +143000 ekin = 18.9783976628076 | erot = 21.2354711831475 | epot = -215.943444643249 | etot = -175.729575797294 +144000 ekin = 18.3622731665631 | erot = 20.8806330220523 | epot = -215.526530561429 | etot = -176.283624372814 +145000 ekin = 18.3633778590725 | erot = 20.9808337178454 | epot = -215.141180064732 | etot = -175.796968487814 +146000 ekin = 18.0030641174453 | erot = 20.1144458830263 | epot = -215.132079230415 | etot = -177.014569229944 +147000 ekin = 18.1301824506837 | erot = 20.0682713533626 | epot = -215.558128457865 | etot = -177.359674653818 +148000 ekin = 18.7692583084233 | erot = 18.7526905862527 | epot = -216.118789082644 | etot = -178.596840187968 +149000 ekin = 18.9701199796348 | erot = 21.3459169858944 | epot = -216.705869035682 | etot = -176.389832070152 +150000 ekin = 19.1460230366766 | erot = 22.9728862104556 | epot = -217.097167008501 | etot = -174.978257761369 +151000 ekin = 19.9232401081762 | erot = 20.8260224389232 | epot = -217.485240320698 | etot = -176.735977773599 +152000 ekin = 20.1824516077178 | erot = 20.0237977742153 | epot = -217.959645068293 | etot = -177.75339568636 +153000 ekin = 21.0207460333017 | erot = 21.268492565156 | epot = -218.612718008189 | etot = -176.323479409731 +154000 ekin = 22.534961994461 | erot = 20.9919099903807 | epot = -219.177409254363 | etot = -175.650537269521 +155000 ekin = 22.8618213684381 | erot = 19.5692643142745 | epot = -219.570021303563 | etot = -177.138935620851 +156000 ekin = 23.1051643701801 | erot = 16.4296764652247 | epot = -219.703156446911 | etot = -180.168315611506 +157000 ekin = 23.2429556198953 | erot = 18.0924487652884 | epot = -219.692327251345 | etot = -178.356922866161 +158000 ekin = 23.0355467188289 | erot = 18.2828932149397 | epot = -219.48465834254 | etot = -178.166218408772 +159000 ekin = 23.1050695121227 | erot = 16.2275027241546 | epot = -219.231547257504 | etot = -179.898975021227 +160000 ekin = 22.7521851912413 | erot = 16.6417481664669 | epot = -219.073812974093 | etot = -179.679879616385 +161000 ekin = 23.2701284387811 | erot = 17.0428745048628 | epot = -218.662884465419 | etot = -178.349881521775 +162000 ekin = 23.4520460412958 | erot = 19.2723698795182 | epot = -218.246057424873 | etot = -175.521641504059 +163000 ekin = 23.689441669341 | erot = 16.1416805717479 | epot = -218.038571722494 | etot = -178.207449481405 +164000 ekin = 23.3619421025109 | erot = 18.22708784978 | epot = -218.093772102733 | etot = -176.504742150442 +165000 ekin = 23.8064702087761 | erot = 19.6627695131554 | epot = -218.432017549968 | etot = -174.962777828037 +166000 ekin = 24.0139008081603 | erot = 20.0731418226024 | epot = -219.005861365541 | etot = -174.918818734778 +167000 ekin = 24.0624950654638 | erot = 20.9748981844942 | epot = -219.683607499488 | etot = -174.64621424953 +168000 ekin = 23.9376600547935 | erot = 20.1285243447132 | epot = -220.420457921599 | etot = -176.354273522093 +169000 ekin = 23.5298927322548 | erot = 20.2068282573737 | epot = -221.313567545343 | etot = -177.576846555714 +170000 ekin = 23.7768907445282 | erot = 21.2771123646888 | epot = -222.337207228985 | etot = -177.283204119768 +171000 ekin = 24.1370595671943 | erot = 23.097407978718 | epot = -223.5506470736 | etot = -176.316179527688 +172000 ekin = 24.4668786543479 | erot = 25.3209673144829 | epot = -224.697775116656 | etot = -174.909929147825 +173000 ekin = 24.6123421907483 | erot = 25.55710330111 | epot = -225.927114756503 | etot = -175.757669264645 +174000 ekin = 24.1184603587473 | erot = 26.344734075088 | epot = -227.192870039681 | etot = -176.729675605846 +175000 ekin = 24.6198790665726 | erot = 26.2179225737243 | epot = -228.430613666214 | etot = -177.592812025917 +176000 ekin = 24.6885745323025 | erot = 25.3760086033795 | epot = -229.590489142521 | etot = -179.525906006839 +177000 ekin = 25.8487289680921 | erot = 27.3473459150405 | epot = -230.512099208118 | etot = -177.316024324985 +178000 ekin = 25.7936599135358 | erot = 26.8557059905942 | epot = -231.146460411413 | etot = -178.497094507283 +179000 ekin = 26.1888961667669 | erot = 29.1002089068839 | epot = -231.411675557269 | etot = -176.122570483618 +180000 ekin = 26.0135600090731 | erot = 27.5817576880658 | epot = -231.273797896987 | etot = -177.678480199848 +181000 ekin = 26.2264624864677 | erot = 25.4290614265803 | epot = -230.913442560937 | etot = -179.257918647889 +182000 ekin = 26.1398552438982 | erot = 24.0809599689769 | epot = -230.511696027826 | etot = -180.290880814951 +183000 ekin = 26.1556145401761 | erot = 24.0766924985731 | epot = -229.818266971064 | etot = -179.585959932315 +184000 ekin = 27.3086871074633 | erot = 24.4288359228746 | epot = -228.839517782805 | etot = -177.101994752467 +185000 ekin = 27.4898787585441 | erot = 24.7938482452323 | epot = -227.666559851805 | etot = -175.382832848029 +186000 ekin = 27.3328782862148 | erot = 22.6658429472471 | epot = -226.350890551421 | etot = -176.352169317959 +187000 ekin = 26.7948174814632 | erot = 22.6470038181953 | epot = -225.081289232844 | etot = -175.639467933186 +188000 ekin = 27.8723845439341 | erot = 23.5234220005291 | epot = -223.908358510605 | etot = -172.512551966142 +189000 ekin = 28.1601880311353 | erot = 23.7261081823951 | epot = -222.800556775815 | etot = -170.914260562285 +190000 ekin = 28.0281791381836 | erot = 22.4495336007974 | epot = -221.746357664621 | etot = -171.26864492564 +191000 ekin = 28.3968994364094 | erot = 24.5513031073085 | epot = -220.887175628872 | etot = -167.938973085154 +192000 ekin = 27.7855852746761 | erot = 25.7678221031458 | epot = -220.147377425492 | etot = -166.59397004767 +193000 ekin = 27.0653969351198 | erot = 26.0797976416142 | epot = -219.448938305435 | etot = -166.303743728701 +194000 ekin = 26.591886956892 | erot = 27.2559987926336 | epot = -218.866818380032 | etot = -165.018932630506 +195000 ekin = 25.3875760139297 | erot = 30.4658402325932 | epot = -218.624921486327 | etot = -162.771505239804 +196000 ekin = 25.2698426080245 | erot = 29.5251795522301 | epot = -218.561614102179 | etot = -163.766591941925 +197000 ekin = 24.2903229144824 | erot = 31.8288244412473 | epot = -218.729796870422 | etot = -162.610649514693 +198000 ekin = 23.7276722827683 | erot = 32.0454149389688 | epot = -218.941804941586 | etot = -163.168717719849 +199000 ekin = 23.8463467560116 | erot = 31.965616978649 | epot = -219.185182684789 | etot = -163.373218950129 +200000 ekin = 23.3466100334222 | erot = 29.1399528434376 | epot = -219.23796368071 | etot = -166.75140080385 +201000 ekin = 22.7487917233094 | erot = 25.7244975420237 | epot = -219.090866114478 | etot = -170.617576849145 +202000 ekin = 22.1721332597989 | erot = 26.1511956277664 | epot = -218.778552074906 | etot = -170.455223187341 +203000 ekin = 21.7181344250325 | erot = 26.0871722320545 | epot = -218.390435495582 | etot = -170.585128838495 +204000 ekin = 21.0376564690026 | erot = 25.6226947809704 | epot = -218.05720217283 | etot = -171.396850922857 +205000 ekin = 20.7302702694838 | erot = 24.1599304176471 | epot = -217.801704730261 | etot = -172.91150404313 +206000 ekin = 21.3382716889647 | erot = 25.5578466968796 | epot = -217.705513220694 | etot = -170.80939483485 +207000 ekin = 21.929943769803 | erot = 24.3043622352602 | epot = -217.500606803152 | etot = -171.266300798088 +208000 ekin = 22.3703602648222 | erot = 23.8138985281345 | epot = -217.448247660947 | etot = -171.263988867991 +209000 ekin = 22.8322135815925 | erot = 24.3154754235774 | epot = -217.780621512497 | etot = -170.632932507327 +210000 ekin = 23.531458296701 | erot = 24.1781224892903 | epot = -218.426497805566 | etot = -170.716917019575 +211000 ekin = 24.3108042780204 | erot = 23.8117896585318 | epot = -219.237721464183 | etot = -171.115127527631 +212000 ekin = 25.5498843003363 | erot = 26.3148102829016 | epot = -220.148368449074 | etot = -168.283673865837 +213000 ekin = 26.7904826379273 | erot = 27.2908991135753 | epot = -221.046804647224 | etot = -166.965422895721 +214000 ekin = 27.9221149858574 | erot = 28.825031948947 | epot = -222.018023522183 | etot = -165.270876587378 +215000 ekin = 29.7060783522062 | erot = 26.6259095075768 | epot = -223.029189042779 | etot = -166.697201182996 +216000 ekin = 30.8166996672947 | erot = 27.4426017797676 | epot = -223.860903452266 | etot = -165.601602005203 +217000 ekin = 32.1062758748256 | erot = 28.480190382591 | epot = -224.420307416779 | etot = -163.833841159362 +218000 ekin = 34.0231354353329 | erot = 28.0396432492363 | epot = -224.762754873132 | etot = -162.699976188563 +219000 ekin = 35.0935147430151 | erot = 27.3420247123898 | epot = -224.844267242182 | etot = -162.408727786777 +220000 ekin = 36.6903483012276 | erot = 26.4046555014058 | epot = -224.674345925857 | etot = -161.579342123224 +221000 ekin = 37.0162358447748 | erot = 27.0644284813825 | epot = -224.294474180674 | etot = -160.213809854517 +222000 ekin = 37.2286352786866 | erot = 29.6452455867393 | epot = -223.646643282534 | etot = -156.772762417109 +223000 ekin = 37.1371706719775 | erot = 29.0338627066246 | epot = -223.02426705627 | etot = -156.853233677668 +224000 ekin = 37.7973687387399 | erot = 29.5349839686757 | epot = -222.452854546985 | etot = -155.120501839569 +225000 ekin = 37.8069973966967 | erot = 29.6422173132561 | epot = -221.948475640134 | etot = -154.499260930181 +226000 ekin = 37.3773991674874 | erot = 28.09605253081 | epot = -221.560990142565 | etot = -156.087538444267 +227000 ekin = 37.527755930331 | erot = 27.6808541221468 | epot = -221.483330512065 | etot = -156.274720459587 +228000 ekin = 38.4470067960778 | erot = 27.8146638288223 | epot = -221.276464510559 | etot = -155.014793885659 +229000 ekin = 39.1836147193506 | erot = 25.70095638706 | epot = -220.76463229751 | etot = -155.880061191099 +230000 ekin = 38.098964797451 | erot = 24.8377609072553 | epot = -219.990046626182 | etot = -157.053320921476 +231000 ekin = 36.1669798709402 | erot = 24.8108260069157 | epot = -219.186001203482 | etot = -158.208195325626 +232000 ekin = 36.2198119684192 | erot = 23.4065079338759 | epot = -218.360141683673 | etot = -158.733821781378 +233000 ekin = 34.9532458569289 | erot = 23.2139515607483 | epot = -217.384236817587 | etot = -159.21703939991 +234000 ekin = 33.7585177506638 | erot = 23.2139271576215 | epot = -216.590184561824 | etot = -159.617739653539 +235000 ekin = 32.5335134532386 | erot = 20.9776329357582 | epot = -215.733671699105 | etot = -162.222525310108 +236000 ekin = 31.2185234875872 | erot = 19.9753628972515 | epot = -214.975828378577 | etot = -163.781941993739 +237000 ekin = 30.4570685291383 | erot = 20.3543664256712 | epot = -214.499912868784 | etot = -163.688477913975 +238000 ekin = 30.2614586325617 | erot = 21.1886832898794 | epot = -214.361693708507 | etot = -162.911551786066 +239000 ekin = 30.4636237840023 | erot = 21.5186095678481 | epot = -214.441235319161 | etot = -162.459001967311 +240000 ekin = 30.1210218817714 | erot = 22.9784100820642 | epot = -214.858237469049 | etot = -161.758805505214 +241000 ekin = 30.3658666076425 | erot = 21.7261951348677 | epot = -215.434563747826 | etot = -163.342502005316 +242000 ekin = 31.3867694338899 | erot = 23.9153977300584 | epot = -216.072635834797 | etot = -160.770468670849 +243000 ekin = 31.1900708118743 | erot = 26.6273701728334 | epot = -216.694600313578 | etot = -158.877159328871 +244000 ekin = 31.1564882281032 | erot = 25.7058049551927 | epot = -217.265423330916 | etot = -160.40313014762 +245000 ekin = 32.4795705887834 | erot = 24.8995064535899 | epot = -217.720460688445 | etot = -160.341383646071 +246000 ekin = 32.872022647284 | erot = 22.333159106545 | epot = -218.061658138483 | etot = -162.856476384654 +247000 ekin = 33.4284260628809 | erot = 24.7591927551794 | epot = -218.263367004162 | etot = -160.075748186102 +248000 ekin = 32.4614988934282 | erot = 23.8539156460749 | epot = -218.302805394426 | etot = -161.987390854923 +249000 ekin = 32.1756176499451 | erot = 23.8767681339002 | epot = -218.304065910381 | etot = -162.251680126536 +250000 ekin = 32.2198888158387 | erot = 22.8375122406138 | epot = -218.144356419904 | etot = -163.086955363451 +251000 ekin = 32.3333741154669 | erot = 22.2973676925259 | epot = -217.820854022814 | etot = -163.190112214821 +252000 ekin = 32.6075392448557 | erot = 23.4769293692233 | epot = -217.429569515478 | etot = -161.345100901399 +253000 ekin = 32.4971688738337 | erot = 24.3030528043931 | epot = -216.984279947662 | etot = -160.184058269435 +254000 ekin = 31.8923138747249 | erot = 24.1415429248736 | epot = -216.529032269096 | etot = -160.495175469498 +255000 ekin = 31.4024206135883 | erot = 23.8129962675095 | epot = -216.108885088425 | etot = -160.893468207327 +256000 ekin = 31.4668964539727 | erot = 25.1555403914743 | epot = -215.777158729505 | etot = -159.154721884058 +257000 ekin = 30.1578271181182 | erot = 25.2224232604804 | epot = -215.398717214095 | etot = -160.018466835496 +258000 ekin = 30.052285311838 | erot = 25.7673281945382 | epot = -215.003795923615 | etot = -159.184182417239 +259000 ekin = 28.790005223663 | erot = 25.9071617879885 | epot = -214.672294871174 | etot = -159.975127859522 +260000 ekin = 28.824260164679 | erot = 25.3762394651934 | epot = -214.438705752551 | etot = -160.238206122679 +261000 ekin = 28.4516249893281 | erot = 24.3935835063456 | epot = -214.056107967132 | etot = -161.210899471458 +262000 ekin = 27.8087703289653 | erot = 22.2360995417882 | epot = -213.52238610892 | etot = -163.477516238166 +263000 ekin = 27.2988805169285 | erot = 22.3316425638774 | epot = -213.209725671803 | etot = -163.579202590997 +264000 ekin = 27.7705600653735 | erot = 23.2743633836993 | epot = -213.047162146333 | etot = -162.00223869726 +265000 ekin = 27.8709800491321 | erot = 23.5211350737156 | epot = -212.86511367636 | etot = -161.472998553512 +266000 ekin = 27.9918135619683 | erot = 23.7232253135648 | epot = -212.641590093523 | etot = -160.92655121799 +267000 ekin = 28.5234357395516 | erot = 24.0561346062967 | epot = -212.474716645669 | etot = -159.895146299821 +268000 ekin = 28.870687215238 | erot = 23.8306167734046 | epot = -212.508203135534 | etot = -159.806899146891 +269000 ekin = 29.2607991052743 | erot = 24.1133194421955 | epot = -212.537028623626 | etot = -159.162910076156 +270000 ekin = 28.5296269979822 | erot = 25.8732554655093 | epot = -212.31029476064 | etot = -157.907412297149 +271000 ekin = 28.9212541346642 | erot = 22.4473820635914 | epot = -212.324230216607 | etot = -160.955594018351 +272000 ekin = 29.6765055230995 | erot = 25.0261431612911 | epot = -212.625998104986 | etot = -157.923349420595 +273000 ekin = 29.7746844908601 | erot = 24.8432699221532 | epot = -212.915298586345 | etot = -158.297344173332 +274000 ekin = 29.9742743190805 | erot = 24.1999136810544 | epot = -213.041688653029 | etot = -158.867500652894 +275000 ekin = 29.5940338177725 | erot = 25.4819616152138 | epot = -213.067492330014 | etot = -157.991496897028 +276000 ekin = 30.2832320515794 | erot = 24.0723230457662 | epot = -213.253118366949 | etot = -158.897563269603 +277000 ekin = 30.4700966177081 | erot = 23.2212292830064 | epot = -213.621019589182 | etot = -159.929693688468 +278000 ekin = 30.67056507496 | erot = 24.4631770981652 | epot = -214.132222700305 | etot = -158.99848052718 +279000 ekin = 30.6357169264609 | erot = 19.8864866789268 | epot = -214.377025145056 | etot = -163.854821539669 +280000 ekin = 30.6259905609972 | erot = 18.665780487499 | epot = -214.4335387873 | etot = -165.141767738804 +281000 ekin = 30.5241190789795 | erot = 17.9408431561163 | epot = -214.446974019773 | etot = -165.982011784677 +282000 ekin = 30.2531856243418 | erot = 16.5789274482122 | epot = -214.432453220479 | etot = -167.600340147925 +283000 ekin = 29.4314819022737 | erot = 14.9978652258759 | epot = -214.684414044695 | etot = -170.255066916545 +284000 ekin = 30.4463102919895 | erot = 13.9713280303416 | epot = -215.084928089016 | etot = -170.667289766685 +285000 ekin = 31.0787017394374 | erot = 14.4465786715638 | epot = -215.631231905545 | etot = -170.105951494544 +286000 ekin = 31.1520316133396 | erot = 14.4930799914547 | epot = -216.300770408183 | etot = -170.655658803388 +287000 ekin = 32.351781766203 | erot = 16.6989745946407 | epot = -216.963878558876 | etot = -167.913122198032 +288000 ekin = 33.005541771032 | erot = 18.134215920469 | epot = -217.673454635531 | etot = -166.53369694403 +289000 ekin = 31.8618589209554 | erot = 18.4772719583004 | epot = -218.379723064086 | etot = -168.04059218483 +290000 ekin = 31.8344575426835 | erot = 19.7422352431296 | epot = -219.065973771903 | etot = -167.48928098609 +291000 ekin = 31.9518185930539 | erot = 20.621627266815 | epot = -219.570480405878 | etot = -166.997034546009 +292000 ekin = 32.6439243188648 | erot = 22.5302835108441 | epot = -219.892967757819 | etot = -164.71875992811 +293000 ekin = 31.4829450686937 | erot = 21.3316743728505 | epot = -219.958047969435 | etot = -167.143428527891 +294000 ekin = 31.6375180782201 | erot = 21.238624328018 | epot = -219.885582904306 | etot = -167.009440498068 +295000 ekin = 31.0253762184145 | erot = 22.4882784169501 | epot = -219.814823672917 | etot = -166.301169037553 +296000 ekin = 30.8124492018732 | erot = 21.713403837488 | epot = -219.710246306785 | etot = -167.184393267424 +297000 ekin = 30.6962957393053 | erot = 21.2387002912486 | epot = -219.446213938046 | etot = -167.511217907492 +298000 ekin = 30.2751045254072 | erot = 21.2588516620972 | epot = -219.069662492538 | etot = -167.535706305033 +299000 ekin = 30.2654549878554 | erot = 19.9050587659481 | epot = -218.83938043646 | etot = -168.668866682656 +300000 ekin = 30.0162960943798 | erot = 22.3467328364631 | epot = -218.595337871123 | etot = -166.232308940281 +301000 ekin = 29.6491535845194 | erot = 19.8418961043971 | epot = -218.642810229095 | etot = -169.151760540178 +302000 ekin = 29.8744151298851 | erot = 18.1734214421702 | epot = -218.872367696606 | etot = -170.824531124551 +303000 ekin = 30.5896376432356 | erot = 18.3628979719825 | epot = -219.385303830194 | etot = -170.432768214976 +304000 ekin = 30.8134874190764 | erot = 19.9151431938305 | epot = -220.085697355968 | etot = -169.357066743061 +305000 ekin = 31.2099214170774 | erot = 20.6624279502763 | epot = -220.87374787482 | etot = -169.001398507466 +306000 ekin = 31.5379241870259 | erot = 21.2324529548628 | epot = -221.686063335012 | etot = -168.915686193123 +307000 ekin = 32.2075616004244 | erot = 23.1042657052719 | epot = -222.42594670972 | etot = -167.114119404023 +308000 ekin = 32.5982898681942 | erot = 23.3642432119933 | epot = -222.922692953037 | etot = -166.96015987285 +309000 ekin = 32.4315134575481 | erot = 23.8633076366207 | epot = -223.184000926484 | etot = -166.889179832315 +310000 ekin = 32.1158150633277 | erot = 23.3576385972236 | epot = -223.437543256612 | etot = -167.964089596061 +311000 ekin = 33.0748530306084 | erot = 23.7247742792265 | epot = -223.800381213498 | etot = -167.000753903663 +312000 ekin = 34.0642489795215 | erot = 24.4005553104056 | epot = -224.015053783926 | etot = -165.550249493999 +313000 ekin = 33.3941820316022 | erot = 22.8657808322912 | epot = -224.224694496321 | etot = -167.964731632427 +314000 ekin = 32.8831430452506 | erot = 22.3521386618945 | epot = -224.328814014534 | etot = -169.093532307389 +315000 ekin = 32.6439304562237 | erot = 24.3395053721963 | epot = -224.403018580942 | etot = -167.419582752522 +316000 ekin = 32.5730201874399 | erot = 25.8715269487792 | epot = -224.429728916574 | etot = -165.985181780355 +317000 ekin = 31.691345936356 | erot = 27.6427411551856 | epot = -224.240735797652 | etot = -164.90664870611 +318000 ekin = 31.1651843502561 | erot = 26.792649242559 | epot = -223.979858021812 | etot = -166.022024428997 +319000 ekin = 31.7256674778549 | erot = 23.8408589889958 | epot = -223.590556061656 | etot = -168.024029594805 +320000 ekin = 31.7060827776545 | erot = 26.4684067579431 | epot = -223.249262306441 | etot = -165.074772770843 +321000 ekin = 31.6031237667453 | erot = 27.4509881705089 | epot = -223.147476089125 | etot = -164.093364151871 +322000 ekin = 30.3481482285902 | erot = 27.7216584811217 | epot = -222.937601855219 | etot = -164.867795145507 +323000 ekin = 29.3228062491828 | erot = 29.7362160481481 | epot = -222.700827695669 | etot = -163.641805398338 +324000 ekin = 30.0900580978278 | erot = 28.3009812560174 | epot = -222.702754485984 | etot = -164.311715132138 +325000 ekin = 28.9724465195176 | erot = 31.4194498954201 | epot = -222.678079364986 | etot = -162.286182950048 +326000 ekin = 29.6807119193739 | erot = 29.8368278955146 | epot = -222.408655317023 | etot = -162.891115502134 +327000 ekin = 30.1649693984999 | erot = 27.5646417986177 | epot = -222.067063198242 | etot = -164.337452001125 +328000 ekin = 30.3408094046572 | erot = 26.5580828070968 | epot = -221.711839024904 | etot = -164.81294681315 +329000 ekin = 29.8995896328213 | erot = 24.6642798907952 | epot = -221.317020601826 | etot = -166.753151078209 +330000 ekin = 29.1001168093683 | erot = 27.3082067727852 | epot = -221.023371065897 | etot = -164.615047483743 +331000 ekin = 29.3349918490581 | erot = 27.5476077161585 | epot = -220.672722242025 | etot = -163.790122676808 +332000 ekin = 29.5801979725688 | erot = 27.2721545786742 | epot = -220.153700211885 | etot = -163.301347660642 +333000 ekin = 28.8256885894683 | erot = 28.4593129139449 | epot = -219.338463478995 | etot = -162.053461975582 +334000 ekin = 29.6068579849397 | erot = 28.2610782505578 | epot = -218.379292922818 | etot = -160.511356687321 +335000 ekin = 29.1933888055502 | erot = 24.4887025724561 | epot = -217.4599543906 | etot = -163.777863012594 +336000 ekin = 30.3071264565402 | erot = 24.6669652156945 | epot = -216.60775546459 | etot = -161.633663792355 +337000 ekin = 30.1138123587914 | erot = 23.8810939282739 | epot = -215.898081222498 | etot = -161.903174935432 +338000 ekin = 30.3467366262656 | erot = 22.5089541109543 | epot = -215.413223769271 | etot = -162.557533032051 +339000 ekin = 29.2241742025094 | erot = 22.9493211875938 | epot = -215.161328851956 | etot = -162.987833461853 +340000 ekin = 30.5171940243424 | erot = 22.1230395830795 | epot = -215.211023569382 | etot = -162.57078996196 +341000 ekin = 30.2990451747942 | erot = 22.0969746780876 | epot = -215.550935218903 | etot = -163.154915366021 +342000 ekin = 30.4576471953255 | erot = 22.8638016940834 | epot = -216.001360002558 | etot = -162.679911113149 +343000 ekin = 30.5621281016439 | erot = 24.4583122950448 | epot = -215.621289056559 | etot = -160.60084865987 +344000 ekin = 32.4519608541283 | erot = 28.5755206655114 | epot = -217.653133425583 | etot = -156.625651905943 +345000 ekin = 31.64186545717 | erot = 32.3842692970166 | epot = -218.708632568144 | etot = -154.682497813957 +346000 ekin = 31.9511111644616 | erot = 30.5483257685665 | epot = -219.014511159579 | etot = -156.515074226551 +347000 ekin = 30.7638178773701 | erot = 27.010357983763 | epot = -218.824845563665 | etot = -161.050669702532 +348000 ekin = 29.6838704731132 | erot = 24.9056867476275 | epot = -218.325871696026 | etot = -163.736314475285 +349000 ekin = 28.9550895574073 | erot = 28.1956349832957 | epot = -217.605556361012 | etot = -160.454831820309 +350000 ekin = 27.8908728899355 | erot = 27.4303776928326 | epot = -216.700972313945 | etot = -161.379721731177 +351000 ekin = 27.2743250159904 | erot = 29.1647807029794 | epot = -215.665223366206 | etot = -159.226117647236 +352000 ekin = 26.9616211386809 | erot = 30.6797251227193 | epot = -214.694539908538 | etot = -157.053193647138 +353000 ekin = 27.348832713772 | erot = 29.6015507795374 | epot = -213.896099461977 | etot = -156.945715968668 +354000 ekin = 26.1507956829831 | erot = 30.7563048879842 | epot = -213.372078199846 | etot = -156.464977628878 +355000 ekin = 25.6190603614018 | erot = 32.5689348009866 | epot = -213.269655859313 | etot = -155.081660696925 +356000 ekin = 25.3669997880113 | erot = 31.0472983763093 | epot = -213.450675449262 | etot = -157.036377284941 +357000 ekin = 25.312758671354 | erot = 31.8479342344932 | epot = -213.695546912804 | etot = -156.534854006956 +358000 ekin = 26.0187679198773 | erot = 31.9758685586405 | epot = -214.009662837489 | etot = -156.015026358971 +359000 ekin = 26.5607225985322 | erot = 29.9396653432688 | epot = -214.192283973959 | etot = -157.691896032158 +360000 ekin = 26.5902994062844 | erot = 25.9943052658055 | epot = -214.124414590833 | etot = -161.539809918743 +361000 ekin = 26.4813018415084 | erot = 24.2616769392684 | epot = -213.85398393885 | etot = -163.111005158073 +362000 ekin = 26.5033314195901 | erot = 26.0990581372781 | epot = -213.545462747037 | etot = -160.943073190169 +363000 ekin = 27.1571133077625 | erot = 25.5067564699878 | epot = -213.334127657296 | etot = -160.670257879545 +364000 ekin = 27.887930595824 | erot = 23.9887993938849 | epot = -212.852508852937 | etot = -160.975778863229 +365000 ekin = 27.967758403039 | erot = 20.854424772872 | epot = -212.290084332197 | etot = -163.467901156286 +366000 ekin = 27.0060927016748 | erot = 20.9170666829011 | epot = -211.843808452849 | etot = -163.920649068273 +367000 ekin = 26.6039768958553 | erot = 23.5699590216425 | epot = -211.557557482102 | etot = -161.383621564604 +368000 ekin = 26.1143377810244 | erot = 24.5362401721805 | epot = -211.384448343648 | etot = -160.733870390443 +369000 ekin = 25.8118104643539 | erot = 22.5391701033533 | epot = -211.406298065096 | etot = -163.055317497389 +370000 ekin = 25.8673504840375 | erot = 22.7731029418705 | epot = -211.64775421813 | etot = -163.007300792222 +371000 ekin = 26.4562588492746 | erot = 23.9905423895665 | epot = -211.815727194594 | etot = -161.368925955753 +372000 ekin = 26.3200791949476 | erot = 22.7189248210943 | epot = -212.040306718402 | etot = -163.00130270236 +373000 ekin = 25.3755530875695 | erot = 25.0380776190232 | epot = -212.072031912698 | etot = -161.658401206106 +374000 ekin = 24.1185712423776 | erot = 25.2038789684849 | epot = -211.935098223519 | etot = -162.612648012656 +375000 ekin = 24.0684595712565 | erot = 23.8499797175989 | epot = -211.793395733322 | etot = -163.874956444466 +376000 ekin = 22.5016871580896 | erot = 25.6118197832101 | epot = -211.409769064352 | etot = -163.296262123053 +377000 ekin = 22.0986939181275 | erot = 24.7100299168742 | epot = -211.045176539028 | etot = -164.236452704026 +378000 ekin = 21.1684841682011 | erot = 25.5492888669468 | epot = -210.660306734319 | etot = -163.942533699171 +379000 ekin = 20.010673971417 | erot = 29.7040277439788 | epot = -210.244603948909 | etot = -160.529902233513 +380000 ekin = 18.6364568547605 | erot = 33.3248766383446 | epot = -210.07312332186 | etot = -158.111789828755 +381000 ekin = 19.1123943604215 | erot = 29.9128186030511 | epot = -210.121981236354 | etot = -161.096768272881 +382000 ekin = 18.488667416097 | erot = 30.6195763742908 | epot = -210.287398668517 | etot = -161.179154878129 +383000 ekin = 17.9867949709769 | erot = 30.4649216268247 | epot = -210.644012249165 | etot = -162.192295651363 +384000 ekin = 18.086653701317 | erot = 30.1682137046886 | epot = -211.454411912153 | etot = -163.199544506147 +385000 ekin = 17.9753010304936 | erot = 30.6444125095994 | epot = -212.324100690826 | etot = -163.704387150733 +386000 ekin = 17.7413668486357 | erot = 30.1012874369922 | epot = -213.259558577419 | etot = -165.416904291791 +387000 ekin = 18.2186784291797 | erot = 28.3029350222839 | epot = -214.13010996286 | etot = -167.608496511396 +388000 ekin = 19.292870919104 | erot = 29.2720917147751 | epot = -214.909679402132 | etot = -166.344716768253 +389000 ekin = 20.4945794932603 | erot = 28.0408016793114 | epot = -215.715111099094 | etot = -167.179729926522 +390000 ekin = 21.4293155611672 | erot = 27.6051655638294 | epot = -216.558290196654 | etot = -167.523809071658 +391000 ekin = 22.3503257992232 | erot = 27.4540127593509 | epot = -217.20378427697 | etot = -167.399445718396 +392000 ekin = 23.5932179843426 | erot = 27.1057144401021 | epot = -217.566275239839 | etot = -166.867342815394 +393000 ekin = 23.7557009876267 | erot = 26.6637680566362 | epot = -217.563756363461 | etot = -167.144287319198 +394000 ekin = 24.4865989987554 | erot = 23.220719991203 | epot = -217.316082883998 | etot = -169.608763894039 +395000 ekin = 24.7595946480364 | erot = 21.8918507069135 | epot = -216.949712698095 | etot = -170.298267343146 +396000 ekin = 24.982464352614 | erot = 22.3354930515494 | epot = -216.416874060901 | etot = -169.098916656738 +397000 ekin = 25.3000376061139 | erot = 18.3060350402966 | epot = -216.050469640324 | etot = -172.444396993914 +398000 ekin = 25.2861319964392 | erot = 20.4058007069709 | epot = -215.762453015488 | etot = -170.070520312078 +399000 ekin = 25.6910756014433 | erot = 17.2458372762693 | epot = -215.449363397805 | etot = -172.512450520093 +400000 ekin = 26.4568923302747 | erot = 20.1388849072962 | epot = -215.187132762528 | etot = -168.591355524957 +401000 ekin = 26.473671301154 | erot = 21.2374664754577 | epot = -215.079189181665 | etot = -167.368051405054 +402000 ekin = 26.9661026532044 | erot = 22.1166726988484 | epot = -215.024717195915 | etot = -165.941941843862 +403000 ekin = 27.3226322136654 | erot = 22.8394489464986 | epot = -214.937632585437 | etot = -164.775551425273 +404000 ekin = 27.8935295461376 | erot = 22.8817369521021 | epot = -214.928408259317 | etot = -164.153141761077 +405000 ekin = 27.9407970657418 | erot = 23.0166667876302 | epot = -215.070859098588 | etot = -164.113395245216 +406000 ekin = 27.8467131583262 | erot = 24.0920158980814 | epot = -215.21564472779 | etot = -163.276915671383 +407000 ekin = 28.1735323456276 | erot = 24.4127070079513 | epot = -215.337654426137 | etot = -162.751415072558 +408000 ekin = 28.0581746931196 | erot = 25.4097057702624 | epot = -215.286666631528 | etot = -161.818786168146 +409000 ekin = 28.4575477087421 | erot = 27.0137932992507 | epot = -215.176589089366 | etot = -159.705248081373 +410000 ekin = 29.085031171955 | erot = 22.9273639101281 | epot = -215.097105269705 | etot = -163.084710187621 +411000 ekin = 28.9671748142217 | erot = 21.8822014832413 | epot = -214.921613402608 | etot = -164.072237105145 +412000 ekin = 29.4064096216751 | erot = 22.5408195016054 | epot = -214.627366977766 | etot = -162.680137854486 +413000 ekin = 29.1673383998257 | erot = 22.321938064771 | epot = -214.45055434655 | etot = -162.961277881953 +414000 ekin = 29.0111563106279 | erot = 18.7948327919326 | epot = -214.508701808542 | etot = -166.702712705981 +415000 ekin = 29.2163525836019 | erot = 18.3535912788607 | epot = -214.674303958464 | etot = -167.104360096002 +416000 ekin = 29.3094098198563 | erot = 17.6709040312385 | epot = -214.87605897502 | etot = -167.895745123926 +417000 ekin = 29.3855401131447 | erot = 16.4805818891855 | epot = -215.210819648773 | etot = -169.344697646443 +418000 ekin = 30.2763385538192 | erot = 20.6340456010144 | epot = -215.816567102338 | etot = -164.906182947505 +419000 ekin = 31.2702871079484 | erot = 21.0558998076069 | epot = -216.353762857211 | etot = -164.027575941656 +420000 ekin = 31.1928990244873 | erot = 23.8599837907919 | epot = -216.890403955335 | etot = -161.837521140056 +421000 ekin = 31.5456444237668 | erot = 23.2548532394917 | epot = -217.344973044312 | etot = -162.544475381054 +422000 ekin = 31.595330248126 | erot = 24.1129799902568 | epot = -217.646733756815 | etot = -161.938423518432 +423000 ekin = 30.3263575817443 | erot = 24.7757808957598 | epot = -217.691567202219 | etot = -162.589428724715 +424000 ekin = 29.6227184353682 | erot = 26.8551354763864 | epot = -217.49353393768 | etot = -161.015680025925 +425000 ekin = 29.5897090928897 | erot = 26.5787069615055 | epot = -217.189735948055 | etot = -161.02131989366 +426000 ekin = 28.3811287852246 | erot = 26.0477945184346 | epot = -216.709754303037 | etot = -162.280830999377 +427000 ekin = 27.7967079006065 | erot = 25.8148017215667 | epot = -215.916318594378 | etot = -162.304808972205 +428000 ekin = 27.0564125148368 | erot = 24.2254396851756 | epot = -214.786030457606 | etot = -163.504178257594 +429000 ekin = 26.4009850387513 | erot = 25.2739282576038 | epot = -213.377238447454 | etot = -161.702325151099 +430000 ekin = 25.8966083026098 | erot = 25.0007234317203 | epot = -211.870124789713 | etot = -160.972793055383 +431000 ekin = 24.7984133581247 | erot = 23.6811925425768 | epot = -210.204391421479 | etot = -161.724785520777 +432000 ekin = 24.5987744680211 | erot = 21.4763884246366 | epot = -208.534970052743 | etot = -162.459807160085 +433000 ekin = 22.9801023558261 | erot = 20.5753920602906 | epot = -207.012668945877 | etot = -163.457174529761 +434000 ekin = 21.7283926559211 | erot = 20.7827792983396 | epot = -205.743779917972 | etot = -163.232607963712 +435000 ekin = 20.6245427682379 | erot = 23.3682934466507 | epot = -204.585339785363 | etot = -160.592503570474 +436000 ekin = 19.7010843166892 | erot = 22.7947216751232 | epot = -203.673192464633 | etot = -161.17738647282 +437000 ekin = 18.8171368139259 | erot = 25.8230091867142 | epot = -202.902988849489 | etot = -158.262842848849 +438000 ekin = 18.5857719223376 | erot = 23.8018783969198 | epot = -202.347858231407 | etot = -159.96020791215 +439000 ekin = 18.4671140963778 | erot = 20.8474712254561 | epot = -202.040176117765 | etot = -162.725590795931 +440000 ekin = 18.7081908968736 | erot = 21.8456146936514 | epot = -202.119006954422 | etot = -161.565201363897 +441000 ekin = 19.1502196807364 | erot = 22.8429897393171 | epot = -202.649140947654 | etot = -160.655931527601 +442000 ekin = 19.6976623491702 | erot = 23.833532038064 | epot = -203.432766723882 | etot = -159.901572336648 +443000 ekin = 20.2692385782964 | erot = 23.174529180215 | epot = -204.244337936897 | etot = -160.800570178386 +444000 ekin = 19.6594548157619 | erot = 25.8570487147508 | epot = -204.964941783042 | etot = -159.448438252529 +445000 ekin = 20.0159531993039 | erot = 25.4583870830884 | epot = -205.887229192997 | etot = -160.412888910605 +446000 ekin = 20.9430057952113 | erot = 27.6789597381082 | epot = -206.884522007063 | etot = -158.262556473743 +447000 ekin = 21.5434157008284 | erot = 26.3367064953282 | epot = -207.875777090658 | etot = -159.995654894502 +448000 ekin = 21.3493130668634 | erot = 28.7124847307391 | epot = -208.826609271652 | etot = -158.76481147405 +449000 ekin = 21.4147217526733 | erot = 30.2712153847118 | epot = -209.889081936843 | etot = -158.203144799458 +450000 ekin = 22.9537180151663 | erot = 30.7913406967762 | epot = -211.045040894093 | etot = -157.29998218215 +451000 ekin = 24.0701784584903 | erot = 33.2662973441661 | epot = -212.037901576699 | etot = -154.701425774043 +452000 ekin = 24.9326594408497 | erot = 33.1807983552873 | epot = -213.020928110261 | etot = -154.907470314124 +453000 ekin = 25.9026870743818 | erot = 29.9694393741095 | epot = -213.918112791264 | etot = -158.045986342772 +454000 ekin = 25.6267674636379 | erot = 30.3094040078412 | epot = -214.751677160517 | etot = -158.815505689038 +455000 ekin = 25.8835420243565 | erot = 31.0348607020646 | epot = -215.515256607227 | etot = -158.596853880806 +456000 ekin = 26.5079598183216 | erot = 31.1273555306477 | epot = -216.246152804127 | etot = -158.610837455158 +457000 ekin = 27.4443036582482 | erot = 29.8343750435819 | epot = -216.811984874468 | etot = -159.533306172638 +458000 ekin = 26.9310118911977 | erot = 27.7201727649044 | epot = -216.756924658081 | etot = -162.105740001979 +459000 ekin = 27.9109641832173 | erot = 25.6787961230286 | epot = -217.297816399931 | etot = -163.708056093685 +460000 ekin = 27.9601360034299 | erot = 25.3252752047677 | epot = -217.967018926065 | etot = -164.681607717868 +461000 ekin = 27.0745859502303 | erot = 25.5847145566425 | epot = -217.810130302685 | etot = -165.150829795813 +462000 ekin = 26.7487951031419 | erot = 24.980711595531 | epot = -217.697766754625 | etot = -165.968260055952 +463000 ekin = 26.0732441338559 | erot = 28.153686894781 | epot = -217.358666684053 | etot = -163.131735655416 +464000 ekin = 26.0396949919171 | erot = 25.8416381117693 | epot = -216.944940451188 | etot = -165.063607347501 +465000 ekin = 25.3226575272321 | erot = 24.0325554854213 | epot = -216.354701601293 | etot = -166.99948858864 +466000 ekin = 24.1231672777327 | erot = 24.4307976004896 | epot = -215.565164328178 | etot = -167.011199449956 +467000 ekin = 23.8540709231575 | erot = 22.124846509072 | epot = -214.920239098285 | etot = -168.941321666055 +468000 ekin = 22.565597367876 | erot = 22.7691054272285 | epot = -214.530469865182 | etot = -169.195767070077 +469000 ekin = 22.2713028791399 | erot = 22.2113409900692 | epot = -214.270807992981 | etot = -169.788164123772 +470000 ekin = 22.4851427578562 | erot = 21.4377178321587 | epot = -214.468076008404 | etot = -170.545215418389 +471000 ekin = 22.1823272554268 | erot = 20.278257170788 | epot = -214.941978893437 | etot = -172.481394467223 +472000 ekin = 21.8731320005381 | erot = 19.0138763043457 | epot = -215.549112362977 | etot = -174.662104058093 +473000 ekin = 20.8777093211568 | erot = 22.4202421701947 | epot = -216.333540945248 | etot = -173.035589453897 +474000 ekin = 21.4845461241046 | erot = 21.5552254985163 | epot = -217.149747427618 | etot = -174.109975804997 +475000 ekin = 21.8424250616637 | erot = 22.343637585153 | epot = -218.003692733599 | etot = -173.817630086783 +476000 ekin = 23.3926359095999 | erot = 23.4769825817391 | epot = -218.918478361235 | etot = -172.048859869896 +477000 ekin = 23.53084242551 | erot = 22.2301883973586 | epot = -219.644035844548 | etot = -173.88300502168 +478000 ekin = 23.6068262804286 | erot = 20.4526014426457 | epot = -220.193888919509 | etot = -176.134461196435 +479000 ekin = 23.4875352763514 | erot = 19.3184155065279 | epot = -220.738674570528 | etot = -177.932723787649 +480000 ekin = 23.0717855202954 | erot = 21.8892004951702 | epot = -221.304242068401 | etot = -176.343256052935 +481000 ekin = 22.3550858352525 | erot = 23.0423486541001 | epot = -221.663877016894 | etot = -176.266442527541 +482000 ekin = 21.9864848364329 | erot = 22.7363916127196 | epot = -221.683762589876 | etot = -176.960886140723 +483000 ekin = 22.6106924731206 | erot = 24.0428223649866 | epot = -221.59708966704 | etot = -174.943574828933 +484000 ekin = 22.5076589696515 | erot = 23.4557074572132 | epot = -221.540386505083 | etot = -175.577020078218 +485000 ekin = 22.6452014843636 | erot = 21.762451203069 | epot = -221.380979387409 | etot = -176.973326699976 +486000 ekin = 22.8884924315959 | erot = 22.3107890975159 | epot = -221.108997132445 | etot = -175.909715603333 +487000 ekin = 22.9971918001234 | erot = 24.3833170218936 | epot = -220.71103827305 | etot = -173.330529451033 +488000 ekin = 22.1533984482818 | erot = 25.7281535841679 | epot = -220.122813937115 | etot = -172.241261904665 +489000 ekin = 22.4515755615887 | erot = 25.0522662107032 | epot = -219.719249535127 | etot = -172.215407762835 +490000 ekin = 22.9547894223432 | erot = 24.517779033553 | epot = -219.418606998125 | etot = -171.946038542229 +491000 ekin = 23.5816418799849 | erot = 22.753839355928 | epot = -218.924118670106 | etot = -172.588637434193 +492000 ekin = 23.8823445747864 | erot = 21.2184779917221 | epot = -218.227735715369 | etot = -173.126913148861 +493000 ekin = 24.3448959898337 | erot = 21.8115598709523 | epot = -217.334509642487 | etot = -171.178053781701 +494000 ekin = 24.4320819054026 | erot = 22.5752180720098 | epot = -216.473641638612 | etot = -169.466341661199 +495000 ekin = 24.3755841384379 | erot = 23.9444067518822 | epot = -215.609878516645 | etot = -167.289887626325 +496000 ekin = 24.8598166549303 | erot = 21.4239924353219 | epot = -214.945231394708 | etot = -168.661422304456 +497000 ekin = 25.2448003736739 | erot = 20.8176798090042 | epot = -214.387561750013 | etot = -168.325081567335 +498000 ekin = 26.5693421635397 | erot = 20.5035803503483 | epot = -214.015978269251 | etot = -166.943055755363 +499000 ekin = 26.7852769961491 | erot = 19.5435940700116 | epot = -213.683959917476 | etot = -167.355088851315 +500000 ekin = 27.535057693355 | erot = 18.705068833847 | epot = -213.607739162636 | etot = -167.367612635434 +501000 ekin = 28.3213060130359 | erot = 17.8116944886089 | epot = -213.67740185523 | etot = -167.544401353585 +502000 ekin = 28.7521713272079 | erot = 18.0095076993248 | epot = -213.852896101639 | etot = -167.091217075106 +503000 ekin = 29.5029581283875 | erot = 18.909099125371 | epot = -214.062334972754 | etot = -165.650277718996 +504000 ekin = 30.3217459607846 | erot = 18.7844890901023 | epot = -214.319342764931 | etot = -165.213107714044 +505000 ekin = 30.1578277397036 | erot = 19.4319341441026 | epot = -214.415908521801 | etot = -164.826146637995 +506000 ekin = 29.209747070706 | erot = 19.026940448028 | epot = -214.633852668846 | etot = -166.397165150112 +507000 ekin = 29.642495894677 | erot = 19.5492883197655 | epot = -214.855190806251 | etot = -165.663406591808 +508000 ekin = 28.5340625040779 | erot = 21.9407235369196 | epot = -215.063369427087 | etot = -164.588583386089 +509000 ekin = 27.8112749390816 | erot = 22.7669227870046 | epot = -215.189489573915 | etot = -164.611291847828 +510000 ekin = 27.8718580299492 | erot = 22.1925267160587 | epot = -215.43076040814 | etot = -165.366375662132 +511000 ekin = 27.5420550600504 | erot = 21.1930166573984 | epot = -215.661435095053 | etot = -166.926363377604 +512000 ekin = 28.0922073127214 | erot = 21.705529509828 | epot = -215.786982318953 | etot = -165.989245496404 +513000 ekin = 28.4464077185633 | erot = 21.5872391817044 | epot = -216.013997388439 | etot = -165.980350488171 +514000 ekin = 28.6738400915053 | erot = 22.761394528105 | epot = -216.375218054325 | etot = -164.939983434714 +515000 ekin = 28.4988335118868 | erot = 21.0723384938813 | epot = -216.772216081264 | etot = -167.201044075496 +516000 ekin = 28.2431215529153 | erot = 22.5108174537502 | epot = -217.625419460918 | etot = -166.871480454252 +517000 ekin = 28.347655310566 | erot = 21.6185847645587 | epot = -218.584116365942 | etot = -168.617876290817 +518000 ekin = 28.7355143896094 | erot = 22.2912135675691 | epot = -219.537764202997 | etot = -168.511036245819 +519000 ekin = 28.0405456500047 | erot = 25.2172553666922 | epot = -220.297953309532 | etot = -167.040152292836 +520000 ekin = 26.9306517754668 | erot = 27.0838156807788 | epot = -220.731765046824 | etot = -166.717297590578 +521000 ekin = 26.1543611134017 | erot = 30.9762120900742 | epot = -221.023845549438 | etot = -163.893272345962 +522000 ekin = 25.2846258443128 | erot = 30.3488474956666 | epot = -221.113718831057 | etot = -165.480245491078 +523000 ekin = 25.3420381973596 | erot = 27.1843281367116 | epot = -221.140536198052 | etot = -168.614169863981 +524000 ekin = 25.7141573378958 | erot = 29.455779249349 | epot = -221.057372075661 | etot = -165.887435488417 +525000 ekin = 25.4838363010697 | erot = 26.3934330170679 | epot = -220.912701137522 | etot = -169.035431819385 +526000 ekin = 26.0079410350116 | erot = 30.2000198054899 | epot = -220.869509193105 | etot = -164.661548352604 +527000 ekin = 26.1588103027025 | erot = 29.7041166536357 | epot = -220.802295317341 | etot = -164.939368361003 +528000 ekin = 26.7938806212106 | erot = 29.1988530061502 | epot = -220.603226285027 | etot = -164.610492657666 +529000 ekin = 26.8945337264061 | erot = 30.8684009418751 | epot = -220.501633795914 | etot = -162.738699127633 +530000 ekin = 26.9078317338313 | erot = 29.6059799090131 | epot = -220.558751011573 | etot = -164.044939368729 +531000 ekin = 27.7935485005803 | erot = 29.2278507025209 | epot = -220.747606613035 | etot = -163.726207409933 +532000 ekin = 27.887349588649 | erot = 27.9662412084584 | epot = -221.046254717572 | etot = -165.192663920465 +533000 ekin = 28.6036302553006 | erot = 30.4080436081815 | epot = -221.390581182077 | etot = -162.378907318595 +534000 ekin = 29.1450459094427 | erot = 29.8984953927896 | epot = -221.618689857672 | etot = -162.57514855544 +535000 ekin = 29.469911033471 | erot = 29.755268847455 | epot = -221.750636117443 | etot = -162.525456236517 +536000 ekin = 29.50494662019 | erot = 30.5743840829575 | epot = -221.629307929619 | etot = -161.549977226472 +537000 ekin = 28.425893453274 | erot = 32.2633658998326 | epot = -221.149883136949 | etot = -160.460623783842 +538000 ekin = 28.0184749761055 | erot = 30.9372043254436 | epot = -220.230421084041 | etot = -161.274741782492 +539000 ekin = 26.9914955024263 | erot = 31.1470532462602 | epot = -218.907897489909 | etot = -160.769348741223 +540000 ekin = 25.8342672805741 | erot = 30.4659839502893 | epot = -217.4023318616 | etot = -161.102080630737 +541000 ekin = 25.026783494083 | erot = 28.6292948272569 | epot = -215.859642568803 | etot = -162.203564247463 +542000 ekin = 24.2196496447266 | erot = 27.1673316851706 | epot = -214.460130991487 | etot = -163.073149661589 +543000 ekin = 23.6870158078332 | erot = 27.3438759386704 | epot = -213.038313075576 | etot = -162.007421329072 +544000 ekin = 23.0676757322196 | erot = 26.7417435047259 | epot = -211.706572811687 | etot = -161.897153574741 +545000 ekin = 21.8293570586022 | erot = 25.2088678150874 | epot = -210.577232175622 | etot = -163.539007301932 +546000 ekin = 21.5224546734963 | erot = 25.7347520792893 | epot = -209.72960555737 | etot = -162.472398804585 +547000 ekin = 20.9968182936697 | erot = 25.5632514150022 | epot = -209.191378920644 | etot = -162.631309211972 +548000 ekin = 19.8988817654073 | erot = 23.2679071410407 | epot = -208.743073804017 | etot = -165.576284897569 +549000 ekin = 19.9727838598321 | erot = 22.3903038756502 | epot = -208.700752574222 | etot = -166.33766483874 +550000 ekin = 19.5901365826176 | erot = 23.3554322669728 | epot = -209.057328163197 | etot = -166.111759313607 +551000 ekin = 19.3625273691881 | erot = 22.3770654995204 | epot = -209.363208919373 | etot = -167.623616050665 +552000 ekin = 19.5151849616975 | erot = 21.2706999045886 | epot = -209.797169625893 | etot = -169.011284759607 +553000 ekin = 19.2265779452039 | erot = 20.4826132865114 | epot = -209.999313263519 | etot = -170.290122031804 +554000 ekin = 19.5496295764989 | erot = 20.8693447741625 | epot = -209.779481348856 | etot = -169.360506998194 +555000 ekin = 19.1735854190619 | erot = 19.9647334065035 | epot = -209.314112705489 | etot = -170.175793879924 +556000 ekin = 18.5478675513136 | erot = 24.137842092091 | epot = -208.401647045382 | etot = -165.715937401977 +557000 ekin = 17.4742761697172 | erot = 24.0319972301999 | epot = -207.527543381088 | etot = -166.021269981171 +558000 ekin = 17.0450293728529 | erot = 25.0431971863445 | epot = -206.756554568577 | etot = -164.66832800938 +559000 ekin = 16.5375595856902 | erot = 23.7766127103862 | epot = -205.999592721795 | etot = -165.685420425718 +560000 ekin = 16.3675553275375 | erot = 22.7274451429466 | epot = -205.532696411942 | etot = -166.437695941458 +561000 ekin = 16.4002686388511 | erot = 23.454222688713 | epot = -205.33653129407 | etot = -165.482039966506 +562000 ekin = 16.8601910320653 | erot = 24.6920222465119 | epot = -205.561599056927 | etot = -164.00938577835 +563000 ekin = 17.4904033581056 | erot = 27.3327302539918 | epot = -206.371449865494 | etot = -161.548316253397 +564000 ekin = 18.2959040777444 | erot = 25.8631538436394 | epot = -207.295829537485 | etot = -163.136771616101 +565000 ekin = 19.1876481491769 | erot = 26.3288155361578 | epot = -208.252583626631 | etot = -162.736119941296 +566000 ekin = 19.3470565924911 | erot = 25.8088677343261 | epot = -209.135375001814 | etot = -163.979450674997 +567000 ekin = 19.3284332398276 | erot = 26.1324360478945 | epot = -210.001092533551 | etot = -164.540223245829 +568000 ekin = 20.2145930912203 | erot = 27.7960775164549 | epot = -210.739375059829 | etot = -162.728704452154 +569000 ekin = 20.7786788494836 | erot = 29.1835546820981 | epot = -211.690043333607 | etot = -161.727809802026 +570000 ekin = 20.4712421095841 | erot = 30.0658782238937 | epot = -212.489990080473 | etot = -161.952869746995 +571000 ekin = 20.1740626295591 | erot = 34.2763104149801 | epot = -212.99657775615 | etot = -158.54620471161 +572000 ekin = 20.2865908439986 | erot = 32.9711037269835 | epot = -213.258049696028 | etot = -160.000355125046 +573000 ekin = 20.2785763047898 | erot = 32.164420996442 | epot = -213.224973233119 | etot = -160.781975931887 +574000 ekin = 20.73420675937 | erot = 33.4121841231608 | epot = -212.911121076823 | etot = -158.764730194292 +575000 ekin = 20.2170533951852 | erot = 31.3247437485476 | epot = -212.546252872734 | etot = -161.004455729001 +576000 ekin = 19.4298111281265 | erot = 32.3261160719177 | epot = -212.142648109265 | etot = -160.386720909221 +577000 ekin = 19.2647608601736 | erot = 34.7383488770083 | epot = -211.774480661784 | etot = -157.771370924603 +578000 ekin = 18.8591531744448 | erot = 34.9578310327361 | epot = -211.41608019627 | etot = -157.599095989089 +579000 ekin = 19.1764535805344 | erot = 34.5315583779688 | epot = -210.953075025527 | etot = -157.245063067024 +580000 ekin = 19.2853428286521 | erot = 34.6365289435264 | epot = -210.25522157758 | etot = -156.333349805402 +581000 ekin = 18.7906308240455 | erot = 33.6526265209018 | epot = -209.637569234705 | etot = -157.194311889758 +582000 ekin = 19.084905315022 | erot = 30.2130120641441 | epot = -209.11867694325 | etot = -159.820759564084 +583000 ekin = 19.7173995337446 | erot = 30.366640119437 | epot = -208.664312052077 | etot = -158.580272398895 +584000 ekin = 20.3909791819401 | erot = 28.9778999219973 | epot = -208.252182490968 | etot = -158.883303387031 +585000 ekin = 20.9470408507438 | erot = 28.5667963345671 | epot = -208.028127454439 | etot = -158.514290269128 +586000 ekin = 21.8171004518006 | erot = 27.8466229838588 | epot = -208.095369306471 | etot = -158.431645870812 +587000 ekin = 23.1615832403556 | erot = 24.9646595929125 | epot = -208.369983933223 | etot = -160.243741099955 +588000 ekin = 23.8959195121688 | erot = 25.24887078156 | epot = -209.101399059693 | etot = -159.956608765964 +589000 ekin = 24.7834285754863 | erot = 26.0497724346551 | epot = -209.871831515904 | etot = -159.038630505763 +590000 ekin = 25.3936432927543 | erot = 23.6572511459096 | epot = -210.480131773127 | etot = -161.429237334463 +591000 ekin = 25.9278610257486 | erot = 23.0115174388733 | epot = -210.978711850373 | etot = -162.039333385751 +592000 ekin = 27.1309273397085 | erot = 23.1610725306481 | epot = -211.238339753623 | etot = -160.946339883266 +593000 ekin = 26.4574056599296 | erot = 23.5297100340712 | epot = -211.398991430669 | etot = -161.411875736668 +594000 ekin = 26.2135133417378 | erot = 24.3682480979618 | epot = -211.629783890836 | etot = -161.048022451137 +595000 ekin = 26.7143131575838 | erot = 25.9581831810466 | epot = -211.492775841309 | etot = -158.820279502679 +596000 ekin = 25.9981237047512 | erot = 24.5874940201996 | epot = -210.994983795865 | etot = -160.409366070915 +597000 ekin = 25.3691803838513 | erot = 25.6177769896042 | epot = -210.235015094311 | etot = -159.248057720855 +598000 ekin = 23.6665857713897 | erot = 26.7002735359816 | epot = -209.31162840973 | etot = -158.944769102359 +599000 ekin = 22.4410822725131 | erot = 24.4123509303077 | epot = -208.296342188806 | etot = -161.442908985985 +600000 ekin = 22.1604509520165 | erot = 23.7403591164762 | epot = -207.435376754137 | etot = -161.534566685645 +601000 ekin = 22.1910498539915 | erot = 25.7876707770135 | epot = -206.80770864539 | etot = -158.828988014385 +602000 ekin = 21.3191775900909 | erot = 24.1816411383452 | epot = -206.419514787599 | etot = -160.918696059162 +603000 ekin = 21.1724174977999 | erot = 23.1636571932934 | epot = -206.285960522692 | etot = -161.949885831599 +604000 ekin = 20.9177152169245 | erot = 23.0600658965548 | epot = -206.401463523596 | etot = -162.423682410117 +605000 ekin = 20.5881838168339 | erot = 23.4945688308947 | epot = -206.783521776426 | etot = -162.700769128698 +606000 ekin = 20.5566050385019 | erot = 24.4436457663487 | epot = -207.302724003666 | etot = -162.302473198816 +607000 ekin = 20.5889650529151 | erot = 24.2601145277504 | epot = -207.849151297373 | etot = -163.000071716707 +608000 ekin = 20.798561595616 | erot = 24.0529914889943 | epot = -208.221016465144 | etot = -163.369463380534 +609000 ekin = 21.3334604629993 | erot = 21.2987977820021 | epot = -208.39362904366 | etot = -165.761370798658 +610000 ekin = 21.0077312853339 | erot = 24.5390976123487 | epot = -208.423455376914 | etot = -162.876626479231 +611000 ekin = 21.2062750244278 | erot = 25.6924763445408 | epot = -208.465273559828 | etot = -161.566522190859 +612000 ekin = 21.1092285061772 | erot = 23.1681846181344 | epot = -208.369973333871 | etot = -164.09256020956 +613000 ekin = 21.3505829699377 | erot = 23.3795515105117 | epot = -208.252217187376 | etot = -163.522082706926 +614000 ekin = 21.9887200992592 | erot = 22.9814942014575 | epot = -208.08425451512 | etot = -163.114040214403 +615000 ekin = 21.9879302481981 | erot = 23.9474635145876 | epot = -208.112157339249 | etot = -162.176763576463 +616000 ekin = 21.6535652813721 | erot = 25.7665709398204 | epot = -208.073996342823 | etot = -160.653860121631 +617000 ekin = 21.5327802980097 | erot = 25.9126271147335 | epot = -208.081562756535 | etot = -160.636155343791 +618000 ekin = 21.6331060335065 | erot = 25.3216229154819 | epot = -208.118612594362 | etot = -161.163883645373 +619000 ekin = 21.5377257980259 | erot = 24.0810842352126 | epot = -208.182453990811 | etot = -162.563643957572 +620000 ekin = 22.2944761843434 | erot = 26.8961911381653 | epot = -208.572090943205 | etot = -159.381423620697 +621000 ekin = 23.2275714627294 | erot = 28.5194568041071 | epot = -209.005121904323 | etot = -157.258093637486 +622000 ekin = 23.8057112362969 | erot = 28.1725382958721 | epot = -209.310919824284 | etot = -157.332670292115 +623000 ekin = 23.836200160347 | erot = 27.2782572535261 | epot = -209.480204064921 | etot = -158.365746651048 +624000 ekin = 23.5225747889065 | erot = 27.5958156421042 | epot = -209.446824879225 | etot = -158.328434448214 +625000 ekin = 23.3180565211004 | erot = 27.7299743553773 | epot = -209.243975503887 | etot = -158.195944627409 +626000 ekin = 23.6186803255339 | erot = 26.3585577647064 | epot = -208.833123041292 | etot = -158.855884951052 +627000 ekin = 23.7020468224909 | erot = 24.8473737782309 | epot = -208.363264541316 | etot = -159.813843940594 +628000 ekin = 23.234214910991 | erot = 23.6981867115843 | epot = -207.745309999887 | etot = -160.812908377311 +629000 ekin = 22.4918100586061 | erot = 24.881640940065 | epot = -207.051343604772 | etot = -159.677892606101 +630000 ekin = 22.1453629035581 | erot = 20.2998733728557 | epot = -206.39001968886 | etot = -163.944783412446 +631000 ekin = 22.7036826399466 | erot = 18.9834012990071 | epot = -205.753133262548 | etot = -164.066049323594 +632000 ekin = 23.0551963097502 | erot = 19.1201804696073 | epot = -205.05968682992 | etot = -162.884310050562 +633000 ekin = 22.747707004055 | erot = 20.2298517397387 | epot = -204.679628820142 | etot = -161.702070076348 +634000 ekin = 22.1372732618932 | erot = 20.0792269586333 | epot = -204.542150052713 | etot = -162.325649832186 +635000 ekin = 21.9900639375166 | erot = 23.0915091625923 | epot = -204.519806168891 | etot = -159.438233068782 +636000 ekin = 22.4343890150495 | erot = 22.7785270631131 | epot = -204.773050210983 | etot = -159.560134132821 +637000 ekin = 22.4930206180041 | erot = 21.8914552071171 | epot = -205.185291613209 | etot = -160.800815788088 +638000 ekin = 22.6067746447143 | erot = 22.2834374488441 | epot = -205.831736530974 | etot = -160.941524437416 +639000 ekin = 22.9634779459864 | erot = 21.0233006007606 | epot = -206.678000527936 | etot = -162.691221981189 +640000 ekin = 23.0006770449898 | erot = 20.1435647319737 | epot = -207.67418045306 | etot = -164.529938676097 +641000 ekin = 22.6796709156744 | erot = 20.1265770944198 | epot = -208.864068916451 | etot = -166.057820906357 +642000 ekin = 23.0426441097264 | erot = 20.3821125283994 | epot = -210.157224630151 | etot = -166.732467992025 +643000 ekin = 23.6886630072442 | erot = 20.9311429904711 | epot = -211.335279277866 | etot = -166.715473280151 +644000 ekin = 23.3501873913686 | erot = 20.2116989369836 | epot = -212.405134347394 | etot = -168.843248019042 +645000 ekin = 24.214183792306 | erot = 19.1997084892897 | epot = -213.275734343161 | etot = -169.861842061566 +646000 ekin = 24.0032353748067 | erot = 18.7366869191874 | epot = -214.020930167623 | etot = -171.281007873629 +647000 ekin = 24.8268141920476 | erot = 20.0966967362663 | epot = -214.740433438135 | etot = -169.816922509822 +648000 ekin = 24.8649186744143 | erot = 20.9050241858578 | epot = -215.442059068409 | etot = -169.672116208136 +649000 ekin = 24.8646057578191 | erot = 21.521791933497 | epot = -216.156866604821 | etot = -169.770468913505 +650000 ekin = 24.0713138258436 | erot = 22.6881112054577 | epot = -216.962642193737 | etot = -170.203217162436 +651000 ekin = 24.0648474956462 | erot = 21.9056553318526 | epot = -217.68682151817 | etot = -171.716318690672 +652000 ekin = 23.7298725103662 | erot = 21.0498830137315 | epot = -218.178357024535 | etot = -173.398601500437 +653000 ekin = 24.2612309905982 | erot = 20.9396425318005 | epot = -218.402996619013 | etot = -173.202123096615 +654000 ekin = 24.5742837739783 | erot = 21.5842057775824 | epot = -218.453825537757 | etot = -172.295335986196 +655000 ekin = 24.8172949648637 | erot = 21.5633790150742 | epot = -218.138128805473 | etot = -171.757454825535 +656000 ekin = 26.1016118595101 | erot = 20.2089399346234 | epot = -217.608120203544 | etot = -171.29756840941 +657000 ekin = 25.5468936086447 | erot = 20.5700758336473 | epot = -216.896383096438 | etot = -170.779413654146 +658000 ekin = 24.8009166899182 | erot = 20.3492391925765 | epot = -215.907642384675 | etot = -170.75748650218 +659000 ekin = 24.2700519127878 | erot = 19.3880786744432 | epot = -214.779591604614 | etot = -171.121461017383 +660000 ekin = 23.7386557662651 | erot = 17.3667145566108 | epot = -213.671617228208 | etot = -172.566246905332 +661000 ekin = 23.101615905894 | erot = 18.0746065237967 | epot = -212.813170220349 | etot = -171.636947790658 +662000 ekin = 23.5132942257758 | erot = 19.3913290878883 | epot = -212.178312398575 | etot = -169.27368908491 +663000 ekin = 22.8490848881554 | erot = 22.3558454667425 | epot = -211.708233502208 | etot = -166.50330314731 +664000 ekin = 22.5371891975751 | erot = 23.8324410238751 | epot = -211.630305812256 | etot = -165.260675590806 +665000 ekin = 22.4828402581824 | erot = 22.1418709319913 | epot = -211.932335178627 | etot = -167.307623988453 +666000 ekin = 21.658575574868 | erot = 23.2685049016563 | epot = -212.34419719029 | etot = -167.417116713765 +667000 ekin = 21.746716005369 | erot = 26.6231378444392 | epot = -212.869195610415 | etot = -164.499341760607 +668000 ekin = 21.8400234731699 | erot = 27.0215900877162 | epot = -213.230575394842 | etot = -164.368961833956 +669000 ekin = 21.5717180264524 | erot = 25.4843097358269 | epot = -213.402729296273 | etot = -166.346701533994 +670000 ekin = 21.2159612264746 | erot = 27.0486352599825 | epot = -213.623541173123 | etot = -165.358944686665 +671000 ekin = 21.0316750378212 | erot = 28.2790369826503 | epot = -213.670944628475 | etot = -164.360232608003 +672000 ekin = 21.0540110477226 | erot = 27.9477049264318 | epot = -213.821833683391 | etot = -164.820117709236 +673000 ekin = 20.622467197854 | erot = 31.8631428606973 | epot = -214.143301465583 | etot = -161.657691407032 +674000 ekin = 19.7399937911566 | erot = 31.3007461152899 | epot = -214.328096065417 | etot = -163.287356158971 +675000 ekin = 19.6812168375245 | erot = 28.9841135234018 | epot = -214.58757301913 | etot = -165.922242658204 +676000 ekin = 20.2683648931208 | erot = 29.0544957444103 | epot = -214.986567261058 | etot = -165.663706623527 +677000 ekin = 20.4847241494001 | erot = 27.1326629448698 | epot = -215.500686522809 | etot = -167.88329942854 +678000 ekin = 21.302019725926 | erot = 26.9440120099185 | epot = -215.97832097774 | etot = -167.732289241896 +679000 ekin = 20.7252183388119 | erot = 27.5800790128446 | epot = -216.242490346929 | etot = -167.937192995272 +680000 ekin = 21.1467020674332 | erot = 27.5476121215625 | epot = -216.37538065002 | etot = -167.681066461025 +681000 ekin = 20.7720273332215 | erot = 27.1624962363794 | epot = -216.426580638711 | etot = -168.49205706911 +682000 ekin = 20.4708699436742 | erot = 26.3358564577069 | epot = -216.448305176171 | etot = -169.64157877479 +683000 ekin = 19.8000088900235 | erot = 27.4272282812591 | epot = -216.207270658414 | etot = -168.980033487131 +684000 ekin = 20.1500542970064 | erot = 26.0761853873505 | epot = -215.864502199571 | etot = -169.638262515214 +685000 ekin = 19.8486865740984 | erot = 26.0238267262043 | epot = -215.500516760578 | etot = -169.628003460275 +686000 ekin = 19.7513338939334 | erot = 25.3757647595747 | epot = -215.210189827277 | etot = -170.083091173769 +687000 ekin = 20.7214918102431 | erot = 24.1072372944022 | epot = -214.967239797801 | etot = -170.138510693156 +688000 ekin = 21.0626981869003 | erot = 23.2762891547382 | epot = -214.979397567732 | etot = -170.640410226093 +689000 ekin = 21.5266424344628 | erot = 20.7174231605385 | epot = -215.094101507179 | etot = -172.850035912178 +690000 ekin = 22.5491523723621 | erot = 20.847571984209 | epot = -214.986970380787 | etot = -171.590246024216 +691000 ekin = 23.8583355308872 | erot = 22.0099769027697 | epot = -214.848454555845 | etot = -168.980142122188 +692000 ekin = 24.96520872453 | erot = 21.4857106199454 | epot = -214.494800129558 | etot = -168.043880785083 +693000 ekin = 26.0051918382276 | erot = 21.3733007404598 | epot = -214.001727781338 | etot = -166.623235202651 +694000 ekin = 26.4392720652869 | erot = 21.3317762759646 | epot = -213.263998412814 | etot = -165.492950071562 +695000 ekin = 27.3615193041949 | erot = 20.6921753134717 | epot = -212.356901954365 | etot = -164.303207336699 +696000 ekin = 27.3093057978157 | erot = 20.0965375265573 | epot = -211.297735908804 | etot = -163.891892584431 +697000 ekin = 26.7453316152447 | erot = 18.7856987042669 | epot = -210.110607673786 | etot = -164.579577354274 +698000 ekin = 25.5722707624857 | erot = 19.6853079921957 | epot = -209.125608153436 | etot = -163.868029398755 +699000 ekin = 24.9916657277841 | erot = 18.4661630806181 | epot = -208.42973768859 | etot = -164.971908880188 +700000 ekin = 24.521058485274 | erot = 16.84944737211 | epot = -207.9193858017 | etot = -166.548879944316 +701000 ekin = 23.7778912460905 | erot = 19.3168143286452 | epot = -207.673622403358 | etot = -164.578916828622 +702000 ekin = 23.4418540405128 | erot = 17.9399262410738 | epot = -207.631679946816 | etot = -166.24989966523 +703000 ekin = 22.5362735605758 | erot = 16.8799469700555 | epot = -207.655410737567 | etot = -168.239190206935 +704000 ekin = 21.6771800595091 | erot = 17.1833672937461 | epot = -207.854126531408 | etot = -168.993579178153 +705000 ekin = 21.4420921851221 | erot = 20.8433776157946 | epot = -208.2214030325 | etot = -165.935933231584 +706000 ekin = 21.2415323522356 | erot = 21.0841388634033 | epot = -208.785212184223 | etot = -166.459540968584 +707000 ekin = 21.1211180279557 | erot = 22.7053094579755 | epot = -209.418467814605 | etot = -165.592040328673 +708000 ekin = 21.4313901815259 | erot = 21.142901789246 | epot = -210.045555019851 | etot = -167.471263049079 +709000 ekin = 21.1002753292038 | erot = 22.8489798007674 | epot = -210.826178475879 | etot = -166.876923345908 +710000 ekin = 21.8422173465255 | erot = 20.0932738292303 | epot = -211.532469955408 | etot = -169.596978779652 +711000 ekin = 22.1026708164741 | erot = 22.4726045475365 | epot = -212.126194080497 | etot = -167.550918716487 +712000 ekin = 22.4258695027194 | erot = 21.442958222841 | epot = -212.558458286709 | etot = -168.689630561149 +713000 ekin = 22.5222749624208 | erot = 20.3898387031543 | epot = -212.978786634482 | etot = -170.066672968907 +714000 ekin = 22.1262254185207 | erot = 21.2706738146545 | epot = -213.406504414377 | etot = -170.009605181201 +715000 ekin = 21.6589564668707 | erot = 22.8713228305269 | epot = -214.103705031576 | etot = -169.573425734178 +716000 ekin = 22.8499377351371 | erot = 22.5811259198023 | epot = -214.886932195704 | etot = -169.455868540765 +717000 ekin = 23.1453273466383 | erot = 22.0823648529859 | epot = -215.752901424345 | etot = -170.52520922472 +718000 ekin = 23.4911204712306 | erot = 21.8266696386258 | epot = -216.797611238792 | etot = -171.479821128935 +719000 ekin = 23.5427559868846 | erot = 20.6352185380146 | epot = -217.868984095443 | etot = -173.691009570544 +720000 ekin = 24.6730711390776 | erot = 21.7437690143765 | epot = -218.925770671597 | etot = -172.508930518143 +721000 ekin = 25.2403931355773 | erot = 19.4577236844891 | epot = -219.945055136347 | etot = -175.246938316281 +722000 ekin = 25.7389977817124 | erot = 21.6950149985872 | epot = -220.731451014357 | etot = -173.297438234057 +723000 ekin = 24.59999507444 | erot = 24.4179337524363 | epot = -221.359631454453 | etot = -172.341702627577 +724000 ekin = 23.8141214256889 | erot = 25.3193356469838 | epot = -221.823580154673 | etot = -172.690123082 +725000 ekin = 23.3651337491413 | erot = 28.7091491551534 | epot = -222.090867886168 | etot = -170.016584981873 +726000 ekin = 23.1307089149661 | erot = 29.7953383527835 | epot = -222.003607909333 | etot = -169.077560641584 +727000 ekin = 22.6496655720656 | erot = 29.2473418500935 | epot = -221.635062275438 | etot = -169.738054853278 +728000 ekin = 21.811364434554 | erot = 31.7331322577198 | epot = -221.154414993919 | etot = -167.609918301645 +729000 ekin = 20.4746743669592 | erot = 32.546576149833 | epot = -220.690887684563 | etot = -167.669637167771 +730000 ekin = 19.8147243806315 | erot = 34.9007244000495 | epot = -220.114078177837 | etot = -165.398629397156 +731000 ekin = 18.6145766929913 | erot = 34.0320241969118 | epot = -219.536330230485 | etot = -166.889729340582 +732000 ekin = 17.8112285881693 | erot = 34.0479803252401 | epot = -218.968869737311 | etot = -167.109660823901 +733000 ekin = 17.6476056471454 | erot = 34.2057929926945 | epot = -218.3294527504 | etot = -166.47605411056 +734000 ekin = 17.7690619853332 | erot = 32.1417337283976 | epot = -217.520065128183 | etot = -167.609269414452 +735000 ekin = 17.0579199291445 | erot = 30.2470102548337 | epot = -216.550373483739 | etot = -169.245443299761 +736000 ekin = 17.5498866135578 | erot = 29.3166528563917 | epot = -215.643405297165 | etot = -168.776865827216 +737000 ekin = 17.6187796043555 | erot = 26.3475349686048 | epot = -214.809218139055 | etot = -170.842903566094 +738000 ekin = 18.2269608592319 | erot = 25.7040359881548 | epot = -214.115591404826 | etot = -170.18459455744 +739000 ekin = 18.7173977512819 | erot = 24.4619685419347 | epot = -213.441484725329 | etot = -170.262118432112 +740000 ekin = 19.0110962436152 | erot = 22.142772803043 | epot = -212.815607635912 | etot = -171.661738589254 +741000 ekin = 18.9267028320974 | erot = 21.3358168112262 | epot = -212.366636079153 | etot = -172.104116435829 +742000 ekin = 19.3549116475726 | erot = 19.5096408469649 | epot = -212.216543882057 | etot = -173.35199138752 +743000 ekin = 20.119013306821 | erot = 18.4104477349336 | epot = -212.288606698492 | etot = -173.759145656738 +744000 ekin = 20.3566526518901 | erot = 19.4246888199086 | epot = -212.75389749051 | etot = -172.972556018711 +745000 ekin = 21.1509415657888 | erot = 20.1659043839807 | epot = -213.418747745429 | etot = -172.10190179566 +746000 ekin = 21.3037423527627 | erot = 20.2172486917649 | epot = -214.157876553476 | etot = -172.636885508949 +747000 ekin = 22.3146611040097 | erot = 21.9871375259789 | epot = -214.88232405197 | etot = -170.580525421981 +748000 ekin = 22.2283253425591 | erot = 22.5065193409822 | epot = -215.506784482801 | etot = -170.77193979926 +749000 ekin = 21.7915806164301 | erot = 22.1396569978617 | epot = -215.707286574207 | etot = -171.776048959915 +750000 ekin = 22.4607758902159 | erot = 23.0482930283985 | epot = -215.651390580345 | etot = -170.142321661731 +751000 ekin = 21.6437369626355 | erot = 20.9291810842114 | epot = -215.338251046595 | etot = -172.765332999748 +752000 ekin = 21.0774801700924 | erot = 19.7791759941412 | epot = -214.933012142375 | etot = -174.076355978141 +753000 ekin = 20.2142777715798 | erot = 19.9156489858756 | epot = -214.515836213762 | etot = -174.385909456307 +754000 ekin = 20.550710880581 | erot = 21.7521689158874 | epot = -214.220858046315 | etot = -171.917978249847 +755000 ekin = 20.4661806652476 | erot = 22.5423956641592 | epot = -214.061716510521 | etot = -171.053140181114 +756000 ekin = 20.9954844614009 | erot = 22.4473939364008 | epot = -213.92503672056 | etot = -170.482158322758 +757000 ekin = 20.6283594838306 | erot = 21.4270437425632 | epot = -213.790125131555 | etot = -171.734721905161 +758000 ekin = 20.5508018897077 | erot = 20.9536901677692 | epot = -213.663158456533 | etot = -172.158666399056 +759000 ekin = 19.6263241751684 | erot = 23.4476640487024 | epot = -213.66383402851 | etot = -170.589845804639 +760000 ekin = 19.9340259748652 | erot = 22.6482020561595 | epot = -213.71724602475 | etot = -171.135017993725 +761000 ekin = 19.6910494084164 | erot = 22.0029116902266 | epot = -213.754878089614 | etot = -172.060916990971 +762000 ekin = 19.7910800016039 | erot = 22.5984804286307 | epot = -213.965250022108 | etot = -171.575689591873 +763000 ekin = 20.5238796096632 | erot = 22.2928877563363 | epot = -214.47551076934 | etot = -171.658743403341 +764000 ekin = 20.6650033448462 | erot = 24.6171910330824 | epot = -214.890202898626 | etot = -169.608008520698 +765000 ekin = 20.4618665382424 | erot = 25.8587140484164 | epot = -215.138274656898 | etot = -168.817694070239 +766000 ekin = 19.6548882123823 | erot = 25.0439293422707 | epot = -215.348875696047 | etot = -170.650058141394 +767000 ekin = 19.3270400363748 | erot = 25.2554744973183 | epot = -215.248876217743 | etot = -170.66636168405 +768000 ekin = 18.5163875301612 | erot = 26.9740801270243 | epot = -214.975549734016 | etot = -169.485082076831 +769000 ekin = 19.2689096458285 | erot = 26.7549801973199 | epot = -214.627183257247 | etot = -168.603293414099 +770000 ekin = 20.3065357099473 | erot = 24.5864981815754 | epot = -214.449155022355 | etot = -169.556121130832 +771000 ekin = 19.8160989352992 | erot = 24.3795653656177 | epot = -214.568609385595 | etot = -170.372945084678 +772000 ekin = 20.0808636272602 | erot = 25.3489458930141 | epot = -214.810149634203 | etot = -169.380340113928 +773000 ekin = 20.4572934790689 | erot = 23.9373155006916 | epot = -215.368798012186 | etot = -170.974189032425 +774000 ekin = 21.4581254177255 | erot = 24.8038079049394 | epot = -216.135566629648 | etot = -169.873633306983 +775000 ekin = 21.56609423293 | erot = 24.7269407163978 | epot = -217.095913678146 | etot = -170.802878728818 +776000 ekin = 21.7139623963331 | erot = 24.678564784346 | epot = -217.949762418936 | etot = -171.557235238257 +777000 ekin = 22.1382470902253 | erot = 26.3515368343078 | epot = -218.812121008321 | etot = -170.322337083788 +778000 ekin = 22.6753074399956 | erot = 26.7132834273965 | epot = -219.665211222619 | etot = -170.276620355226 +779000 ekin = 23.2722008637946 | erot = 25.1496800354838 | epot = -220.353105007404 | etot = -171.931224108126 +780000 ekin = 23.0129926689262 | erot = 23.0916850844916 | epot = -220.994134927724 | etot = -174.889457174306 +781000 ekin = 23.786429669784 | erot = 25.1844301582418 | epot = -221.387914121756 | etot = -172.41705429373 +782000 ekin = 23.5606686383571 | erot = 26.3634060367889 | epot = -221.434267464486 | etot = -171.51019278934 +783000 ekin = 24.0155758037646 | erot = 26.6670282787156 | epot = -221.227091913094 | etot = -170.544487830613 +784000 ekin = 24.0357990642713 | erot = 25.6617687084465 | epot = -220.907876114701 | etot = -171.210308341983 +785000 ekin = 24.5524506997925 | erot = 24.7676360875449 | epot = -220.413360888571 | etot = -171.093274101234 +786000 ekin = 24.4055025806397 | erot = 24.6030636477925 | epot = -219.720284916293 | etot = -170.711718687861 +787000 ekin = 25.0410360300686 | erot = 22.998359933619 | epot = -218.996593162027 | etot = -170.95719719834 +788000 ekin = 24.767877979881 | erot = 21.7923381425487 | epot = -218.352848534383 | etot = -171.792632411953 +789000 ekin = 24.8408040750631 | erot = 24.1208833257935 | epot = -217.830352648894 | etot = -168.868665248037 +790000 ekin = 24.4896562826161 | erot = 23.8855568181502 | epot = -217.476066337486 | etot = -169.10085323672 +791000 ekin = 24.295800420788 | erot = 22.2236025604802 | epot = -217.181373280855 | etot = -170.661970299587 +792000 ekin = 23.8380813001559 | erot = 20.6465905204417 | epot = -216.979132071427 | etot = -172.494460250829 +793000 ekin = 23.4376405312798 | erot = 22.3758695226247 | epot = -217.013967781529 | etot = -171.200457727625 +794000 ekin = 23.6651564360299 | erot = 24.5594365423356 | epot = -217.322425543396 | etot = -169.097832565031 +795000 ekin = 24.2246572084756 | erot = 24.523759714456 | epot = -217.532287869643 | etot = -168.783870946711 +796000 ekin = 24.0060240578042 | erot = 25.0471365078935 | epot = -217.591289135025 | etot = -168.538128569328 +797000 ekin = 24.6806226103091 | erot = 24.5153114750642 | epot = -217.396581247709 | etot = -168.200647162335 +798000 ekin = 23.743570188968 | erot = 26.0446750366824 | epot = -217.042257715778 | etot = -167.254012490128 +799000 ekin = 23.6918256055875 | erot = 25.3998427121517 | epot = -216.430832155802 | etot = -167.339163838063 +800000 ekin = 23.9795390809841 | erot = 26.2050804883332 | epot = -215.909334288757 | etot = -165.724714719439 +801000 ekin = 22.9818713498596 | erot = 26.0822510026421 | epot = -215.192675863883 | etot = -166.128553511382 +802000 ekin = 22.6987202252713 | erot = 24.4605697174941 | epot = -214.288341115587 | etot = -167.129051172822 +803000 ekin = 22.5973595447689 | erot = 25.0746177868642 | epot = -213.399668666611 | etot = -165.727691334978 +804000 ekin = 22.5679051171115 | erot = 23.8929873743116 | epot = -212.445166364649 | etot = -165.984273873226 +805000 ekin = 23.9825063136489 | erot = 23.4605910900564 | epot = -211.763911653385 | etot = -164.32081424968 +806000 ekin = 23.7122851358872 | erot = 24.3242427199374 | epot = -211.391629930493 | etot = -163.355102074668 +807000 ekin = 24.334807708307 | erot = 25.0191489745547 | epot = -211.002022647805 | etot = -161.648065964944 +808000 ekin = 23.5785338219753 | erot = 25.682978373141 | epot = -210.682430009381 | etot = -161.420917814264 +809000 ekin = 23.2672257998437 | erot = 23.7727702775216 | epot = -210.482421836394 | etot = -163.442425759029 +810000 ekin = 23.2973748071818 | erot = 24.561611045747 | epot = -210.255015349723 | etot = -162.396029496794 +811000 ekin = 24.0082703459793 | erot = 24.8986235898251 | epot = -210.100128510354 | etot = -161.19323457455 +812000 ekin = 23.5717850105925 | erot = 22.2118475566537 | epot = -210.079952231166 | etot = -164.29631966392 +813000 ekin = 23.8144414957769 | erot = 23.7648492562902 | epot = -210.006754772319 | etot = -162.427464020252 +814000 ekin = 23.3465977086067 | erot = 23.58039301019 | epot = -210.26830643344 | etot = -163.341315714643 +815000 ekin = 23.7706537845421 | erot = 23.6859516971766 | epot = -210.69986675248 | etot = -163.243261270761 +816000 ekin = 24.4396723738333 | erot = 20.7642731167639 | epot = -211.197880702624 | etot = -165.993935212026 +817000 ekin = 24.5050242640549 | erot = 20.1975149970127 | epot = -211.716456063282 | etot = -167.013916802214 +818000 ekin = 24.6467770699857 | erot = 21.529583415028 | epot = -212.178224182293 | etot = -166.001863697279 +819000 ekin = 23.9362784569689 | erot = 21.885485913296 | epot = -212.7074517228 | etot = -166.885687352535 +820000 ekin = 23.8925161494513 | erot = 21.7993180032808 | epot = -213.102576947411 | etot = -167.410742794679 +821000 ekin = 24.2038142478228 | erot = 22.9479343465945 | epot = -213.713003298829 | etot = -166.561254704412 +822000 ekin = 24.9372292708339 | erot = 23.3111003411094 | epot = -214.446490633768 | etot = -166.198161021825 +823000 ekin = 24.9810184744614 | erot = 19.3880692104392 | epot = -215.313873180455 | etot = -170.944785495554 +824000 ekin = 25.3757196310442 | erot = 19.1383506800577 | epot = -216.195322093276 | etot = -171.681251782174 +825000 ekin = 25.7714493929878 | erot = 20.7852688563227 | epot = -217.289068840725 | etot = -170.732350591415 +826000 ekin = 26.8493153910039 | erot = 21.6412827777179 | epot = -218.435288959846 | etot = -169.944690791124 +827000 ekin = 27.3839801920855 | erot = 21.4692964838888 | epot = -219.392426378877 | etot = -170.539149702903 +828000 ekin = 27.229680724747 | erot = 19.6329742054381 | epot = -220.273927299677 | etot = -173.411272369491 +829000 ekin = 28.1128884812802 | erot = 20.9502927197495 | epot = -221.21471082526 | etot = -172.15152962423 +830000 ekin = 28.8435364019276 | erot = 21.7826449636337 | epot = -222.278080486409 | etot = -171.651899120847 +831000 ekin = 28.382403945525 | erot = 21.9470916756457 | epot = -223.209359588942 | etot = -172.879863967771 +832000 ekin = 29.2687628401495 | erot = 20.5210693984925 | epot = -223.940697765464 | etot = -174.150865526822 +833000 ekin = 29.8001169918452 | erot = 19.1336112091991 | epot = -224.577996191363 | etot = -175.644267990319 +834000 ekin = 29.988952353328 | erot = 18.4370859277507 | epot = -225.027611469757 | etot = -176.601573188678 +835000 ekin = 31.1943711572552 | erot = 19.9395820078326 | epot = -225.505582228924 | etot = -174.371629063836 +836000 ekin = 31.4486064464243 | erot = 18.8230392617263 | epot = -225.897370125356 | etot = -175.625724417205 +837000 ekin = 30.897968105625 | erot = 17.525936203234 | epot = -226.014420243358 | etot = -177.590515934499 +838000 ekin = 30.3278609246781 | erot = 17.8376744101104 | epot = -225.874910017182 | etot = -177.709374682393 +839000 ekin = 28.5705963055734 | erot = 19.0197374605662 | epot = -225.567956855126 | etot = -177.977623088986 +840000 ekin = 27.8420547779393 | erot = 20.3181282989612 | epot = -225.084398799451 | etot = -176.924215722551 +841000 ekin = 26.578531878898 | erot = 18.291693309889 | epot = -224.600684647618 | etot = -179.730459458831 +842000 ekin = 25.021856816298 | erot = 17.0225406378546 | epot = -224.142254239588 | etot = -182.097856785436 +843000 ekin = 23.9095699919698 | erot = 15.4704933701473 | epot = -223.646706047482 | etot = -184.266642685364 +844000 ekin = 22.5803633860571 | erot = 15.9225454375333 | epot = -223.270602971588 | etot = -184.767694147998 +845000 ekin = 22.8380208177356 | erot = 16.9518494619353 | epot = -223.143196252822 | etot = -183.353325973152 +846000 ekin = 22.6092342503318 | erot = 19.1522264883275 | epot = -223.294605543864 | etot = -181.533144805205 +847000 ekin = 22.8438035235789 | erot = 20.5201034436593 | epot = -223.473679851918 | etot = -180.10977288468 +848000 ekin = 24.096705623773 | erot = 23.2844333976006 | epot = -223.639763222442 | etot = -176.258624201068 +849000 ekin = 23.4884021207942 | erot = 25.3929694182074 | epot = -223.896170953652 | etot = -175.01479941465 +850000 ekin = 22.6242009333951 | erot = 26.9404543040126 | epot = -224.252836199893 | etot = -174.688180962486 +851000 ekin = 22.462800324761 | erot = 26.1722746584294 | epot = -224.607456254157 | etot = -175.972381270966 +852000 ekin = 22.9338232909787 | erot = 26.8967348092924 | epot = -224.962026374242 | etot = -175.131468273971 +853000 ekin = 23.5089803042907 | erot = 26.2817254800077 | epot = -225.253808794644 | etot = -175.463103010346 +854000 ekin = 23.4667891668536 | erot = 26.9521294085684 | epot = -225.450940504292 | etot = -175.03202192887 +855000 ekin = 22.8308419775732 | erot = 26.0448263395011 | epot = -225.58818928127 | etot = -176.712520964196 +856000 ekin = 22.8838807708131 | erot = 28.3173269449285 | epot = -225.61075714919 | etot = -174.409549433448 +857000 ekin = 23.1624988447929 | erot = 28.1731020031475 | epot = -225.539880019331 | etot = -174.204279171391 +858000 ekin = 23.010544463387 | erot = 27.4142307819788 | epot = -225.412270604551 | etot = -174.987495359185 +859000 ekin = 22.7753414049503 | erot = 27.6211492713748 | epot = -225.124163927943 | etot = -174.727673251618 +860000 ekin = 23.2703861283527 | erot = 24.9426356523561 | epot = -224.786259608365 | etot = -176.573237827656 +861000 ekin = 23.7729389676944 | erot = 24.8447311566921 | epot = -224.563551923108 | etot = -175.945881798722 +862000 ekin = 23.5340740192712 | erot = 24.4915624205987 | epot = -224.357805969819 | etot = -176.332169529949 +863000 ekin = 23.7375308575266 | erot = 24.2323944373344 | epot = -224.144044493851 | etot = -176.17411919899 +864000 ekin = 23.3716941352973 | erot = 22.3641269665702 | epot = -223.879914649663 | etot = -178.144093547796 +865000 ekin = 23.1186430050472 | erot = 22.7161380633252 | epot = -223.612787576836 | etot = -177.778006508463 +866000 ekin = 22.0842043208688 | erot = 24.9778691380164 | epot = -223.307430080952 | etot = -176.245356622066 +867000 ekin = 21.1657335889336 | erot = 26.0383220824095 | epot = -223.101208746092 | etot = -175.897153074749 +868000 ekin = 20.7974073535693 | erot = 26.8327425921659 | epot = -222.794942007792 | etot = -175.164792062057 +869000 ekin = 20.4042118249737 | erot = 27.1429100482463 | epot = -222.436116261228 | etot = -174.888994388008 +870000 ekin = 20.1957141053955 | erot = 25.7366487329437 | epot = -221.955207275389 | etot = -176.02284443705 +871000 ekin = 20.2123557957261 | erot = 25.1939802920791 | epot = -221.256690821026 | etot = -175.850354733221 +872000 ekin = 20.4032419950175 | erot = 25.4624355027898 | epot = -220.516968111741 | etot = -174.651290613934 +873000 ekin = 19.7555498360178 | erot = 24.5861053407173 | epot = -219.769573418505 | etot = -175.42791824177 +874000 ekin = 18.6683455164676 | erot = 24.6077624002317 | epot = -219.119875205566 | etot = -175.843767288867 +875000 ekin = 18.1744504561662 | erot = 24.6987338548905 | epot = -218.47231102186 | etot = -175.599126710803 +876000 ekin = 18.4401297958598 | erot = 25.8115012454218 | epot = -217.9495809478 | etot = -173.697949906518 +877000 ekin = 17.664381190264 | erot = 26.0938124408268 | epot = -217.613305746208 | etot = -173.855112115117 +878000 ekin = 17.5155425895501 | erot = 26.1251978929977 | epot = -217.353846093228 | etot = -173.71310561068 +879000 ekin = 18.0158870329902 | erot = 22.9229967356032 | epot = -217.142818533763 | etot = -176.20393476517 +880000 ekin = 18.2898091775908 | erot = 21.9678230763756 | epot = -216.947884971478 | etot = -176.690252717512 +881000 ekin = 18.2557212304153 | erot = 20.7986777914948 | epot = -216.867472880906 | etot = -177.813073858995 +882000 ekin = 18.6882799858829 | erot = 22.2873864360058 | epot = -217.05073780239 | etot = -176.075071380501 +883000 ekin = 18.9334632698957 | erot = 21.3254259967097 | epot = -217.335733022766 | etot = -177.076843756161 +884000 ekin = 19.7058560972579 | erot = 20.8095031819962 | epot = -217.759932525085 | etot = -177.244573245831 +885000 ekin = 20.2112631550784 | erot = 19.5575411920434 | epot = -218.268786439491 | etot = -178.49998209237 +886000 ekin = 20.7002616226387 | erot = 19.310776902867 | epot = -218.766008187746 | etot = -178.75496966224 +887000 ekin = 21.556043787289 | erot = 18.6474685520941 | epot = -219.158663992651 | etot = -178.955151653268 +888000 ekin = 21.3334930006689 | erot = 20.4856021155481 | epot = -219.579651710559 | etot = -177.760556594342 +889000 ekin = 22.171697390566 | erot = 20.6166150577233 | epot = -220.153325957315 | etot = -177.365013509026 +890000 ekin = 22.2345451037052 | erot = 21.2895106408631 | epot = -220.540453919156 | etot = -177.016398174588 +891000 ekin = 22.2608122330327 | erot = 20.1682134340203 | epot = -220.830256027334 | etot = -178.401230360281 +892000 ekin = 22.2667041004928 | erot = 21.1835211310339 | epot = -220.974423299556 | etot = -177.52419806803 +893000 ekin = 22.8785998921146 | erot = 22.2656591807102 | epot = -220.854501706686 | etot = -175.710242633862 +894000 ekin = 22.7070083180718 | erot = 20.7443672875634 | epot = -220.57293320363 | etot = -177.121557597995 +895000 ekin = 22.4994314958752 | erot = 20.2750367527769 | epot = -220.21529694266 | etot = -177.440828694008 +896000 ekin = 22.6862504668757 | erot = 21.9474616043293 | epot = -219.676966141549 | etot = -175.043254070344 +897000 ekin = 22.4101657769622 | erot = 20.2849313539379 | epot = -218.954521501181 | etot = -176.259424370281 +898000 ekin = 22.6067604772945 | erot = 22.1361684291271 | epot = -218.088311088299 | etot = -173.345382181877 +899000 ekin = 22.6002362519927 | erot = 22.9443785260411 | epot = -217.224223257415 | etot = -171.679608479382 +900000 ekin = 22.2271969756017 | erot = 21.2795539705332 | epot = -216.378348455151 | etot = -172.871597509016 +901000 ekin = 22.049601241704 | erot = 19.6983125737511 | epot = -215.642075676261 | etot = -173.894161860806 +902000 ekin = 21.5373973946795 | erot = 20.0636413054755 | epot = -215.059151442717 | etot = -173.458112742562 +903000 ekin = 21.3273338630826 | erot = 20.6238147912146 | epot = -214.498710762212 | etot = -172.547562107915 +904000 ekin = 21.0822000097366 | erot = 21.2140090803987 | epot = -214.106117024932 | etot = -171.809907934796 +905000 ekin = 20.688573504515 | erot = 23.6425315011056 | epot = -213.989802974573 | etot = -169.658697968952 +906000 ekin = 20.8777040514165 | erot = 22.1389592583989 | epot = -213.961705252052 | etot = -170.945041942237 +907000 ekin = 21.5380348777401 | erot = 20.2343470856017 | epot = -214.064513257377 | etot = -172.292131294036 +908000 ekin = 20.9274847289174 | erot = 22.9159415344444 | epot = -214.205523604128 | etot = -170.362097340766 +909000 ekin = 20.7056821583171 | erot = 23.1534436178424 | epot = -214.128940350364 | etot = -170.269814574204 +910000 ekin = 20.6850690694788 | erot = 21.783469726861 | epot = -213.91187960968 | etot = -171.44334081334 +911000 ekin = 20.4049026492844 | erot = 24.4277842653814 | epot = -213.485163443353 | etot = -168.652476528687 +912000 ekin = 20.6124368604298 | erot = 25.2278717850118 | epot = -212.994133996415 | etot = -167.153825350974 +913000 ekin = 20.3761012114308 | erot = 24.7723910910313 | epot = -212.657154422535 | etot = -167.508662120073 +914000 ekin = 19.8968997426853 | erot = 25.4410819754834 | epot = -212.497368647685 | etot = -167.159386929516 +915000 ekin = 19.9950171951882 | erot = 25.9419095773569 | epot = -212.507529869006 | etot = -166.570603096461 +916000 ekin = 19.6549262075363 | erot = 24.538237997724 | epot = -212.481735916643 | etot = -168.288571711383 +917000 ekin = 19.1943251031612 | erot = 24.31332627058 | epot = -212.593107757692 | etot = -169.085456383951 +918000 ekin = 18.3242362402623 | erot = 22.0402118609707 | epot = -212.817817515526 | etot = -172.453369414293 +919000 ekin = 18.4622091649616 | erot = 22.0712625398805 | epot = -213.248725483561 | etot = -172.715253778719 +920000 ekin = 19.2487751773886 | erot = 25.3359478866229 | epot = -213.780255594758 | etot = -169.195532530746 +921000 ekin = 19.5018854862383 | erot = 23.5233553159472 | epot = -214.227012786969 | etot = -171.201771984784 +922000 ekin = 20.0460346272463 | erot = 23.3015862848816 | epot = -214.628134308544 | etot = -171.280513396416 +923000 ekin = 19.2900442060425 | erot = 21.7882354465828 | epot = -215.132996794542 | etot = -174.054717141917 +924000 ekin = 19.8084784518446 | erot = 20.6067657458497 | epot = -215.520425153804 | etot = -175.10518095611 +925000 ekin = 19.4297747207056 | erot = 19.7971794451035 | epot = -215.775169090021 | etot = -176.548214924211 +926000 ekin = 19.6579133002046 | erot = 19.0438552077666 | epot = -215.748052097731 | etot = -177.04628358976 +927000 ekin = 20.4195662533946 | erot = 18.9593050109652 | epot = -215.618862876762 | etot = -176.239991612402 +928000 ekin = 20.4817836282247 | erot = 18.9847825923888 | epot = -215.304393191577 | etot = -175.837826970963 +929000 ekin = 20.9504941576429 | erot = 19.7784806309953 | epot = -214.727990541094 | etot = -173.999015752456 +930000 ekin = 21.1315408433683 | erot = 20.6616164444539 | epot = -214.061785502445 | etot = -172.268628214623 +931000 ekin = 21.2634088922109 | erot = 21.9365830714564 | epot = -213.529347543443 | etot = -170.329355579775 +932000 ekin = 21.006213211584 | erot = 21.2825267850011 | epot = -212.999183574852 | etot = -170.710443578267 +933000 ekin = 21.2284411209639 | erot = 20.8232596682586 | epot = -212.371172372981 | etot = -170.319471583758 +934000 ekin = 20.5279385282457 | erot = 20.1701889387579 | epot = -211.858985221721 | etot = -171.160857754718 +935000 ekin = 20.1948548273404 | erot = 19.538371480896 | epot = -211.862647749463 | etot = -172.129421441226 +936000 ekin = 20.1806679134658 | erot = 21.4990281973767 | epot = -212.443949037452 | etot = -170.76425292661 +937000 ekin = 20.0545914091422 | erot = 20.9834617113798 | epot = -213.292670869919 | etot = -172.254617749397 +938000 ekin = 19.8082215701157 | erot = 20.8974589230379 | epot = -214.037804111151 | etot = -173.332123617997 +939000 ekin = 20.3649856793841 | erot = 23.9090631210053 | epot = -214.809663951944 | etot = -170.535615151554 +940000 ekin = 20.9455103352144 | erot = 24.9039051347133 | epot = -215.699887091858 | etot = -169.850471621931 +941000 ekin = 22.0008473383399 | erot = 23.3113935488402 | epot = -216.614986710114 | etot = -171.302745822934 +942000 ekin = 21.6408089485804 | erot = 26.4701413664084 | epot = -217.436072618249 | etot = -169.32512230326 +943000 ekin = 22.0375713327493 | erot = 23.8525644765125 | epot = -218.064504556064 | etot = -172.174368746803 +944000 ekin = 21.3825689791004 | erot = 22.0065856356145 | epot = -218.486120233654 | etot = -175.096965618939 +945000 ekin = 20.850173972681 | erot = 21.1332702356783 | epot = -218.794495873448 | etot = -176.811051665089 +946000 ekin = 20.4139375222148 | erot = 23.6679631776017 | epot = -219.021459743601 | etot = -174.939559043785 +947000 ekin = 20.1906398813672 | erot = 26.5654138598139 | epot = -218.929211499128 | etot = -172.173157757947 +948000 ekin = 20.1586787090284 | erot = 25.3617860657906 | epot = -218.683588417106 | etot = -173.163123642287 +949000 ekin = 20.6015087780768 | erot = 24.0216151369725 | epot = -218.644352518059 | etot = -174.02122860301 +950000 ekin = 20.7471893785302 | erot = 25.3619181001311 | epot = -218.710402012473 | etot = -172.601294533811 +951000 ekin = 20.2569076833938 | erot = 27.0210577095201 | epot = -218.988213515806 | etot = -171.710248122892 +952000 ekin = 20.5584159627657 | erot = 27.2103033079755 | epot = -219.159574869077 | etot = -171.390855598336 +953000 ekin = 21.7412270180337 | erot = 25.7395142553205 | epot = -219.276981606574 | etot = -171.79624033322 +954000 ekin = 22.5769744101438 | erot = 23.3851809606138 | epot = -219.432021398479 | etot = -173.469866027721 +955000 ekin = 22.7540917406293 | erot = 24.0485022563637 | epot = -219.45122924006 | etot = -172.648635243067 +956000 ekin = 23.6959292084454 | erot = 24.2542500120269 | epot = -219.324912206847 | etot = -171.374732986375 +957000 ekin = 24.5172263085672 | erot = 24.1459598029485 | epot = -219.163645858039 | etot = -170.500459746523 +958000 ekin = 25.8225599553336 | erot = 23.6654996104887 | epot = -219.159019217903 | etot = -169.670959652081 +959000 ekin = 26.8068645926446 | erot = 25.0211786091659 | epot = -219.23531458736 | etot = -167.40727138555 +960000 ekin = 26.5999695579089 | erot = 25.6266836486181 | epot = -219.112393893106 | etot = -166.885740686579 +961000 ekin = 27.0539782988757 | erot = 26.1135586378242 | epot = -218.901327623641 | etot = -165.733790686941 +962000 ekin = 27.3128371491059 | erot = 25.6398136135623 | epot = -218.716820658053 | etot = -165.764169895385 +963000 ekin = 27.5776608737564 | erot = 24.2328598021347 | epot = -218.565342926505 | etot = -166.754822250614 +964000 ekin = 28.434847779201 | erot = 23.0688699860552 | epot = -218.32159079768 | etot = -166.817873032424 +965000 ekin = 27.9989611524549 | erot = 21.1729542648574 | epot = -217.935512501719 | etot = -168.763597084407 +966000 ekin = 28.1906276758125 | erot = 19.7596499447264 | epot = -217.551246311047 | etot = -169.600968690508 +967000 ekin = 28.1299488148111 | erot = 19.7764414549918 | epot = -217.022765960343 | etot = -169.11637569054 +968000 ekin = 27.2553372938565 | erot = 18.6432061694697 | epot = -216.345481598031 | etot = -170.446938134704 +969000 ekin = 27.3975194660702 | erot = 16.7046773675797 | epot = -215.471813515321 | etot = -171.369616681671 +970000 ekin = 26.2092304427085 | erot = 16.6741476212952 | epot = -214.618004397777 | etot = -171.734626333774 +971000 ekin = 25.4753520862258 | erot = 16.4961256389214 | epot = -213.774217411075 | etot = -171.802739685927 +972000 ekin = 25.1338150886746 | erot = 17.5885931811208 | epot = -212.941007560394 | etot = -170.218599290598 +973000 ekin = 23.9980459819068 | erot = 19.2413290657419 | epot = -212.209972657659 | etot = -168.97059761001 +974000 ekin = 23.1991915243631 | erot = 20.5621498503079 | epot = -211.643302372093 | etot = -167.881960997422 +975000 ekin = 22.0936708905994 | erot = 23.8925799416044 | epot = -211.258183683576 | etot = -165.271932851372 +976000 ekin = 21.5284614810504 | erot = 24.4823848282085 | epot = -210.871321753255 | etot = -164.860475443996 +977000 ekin = 20.9102492410769 | erot = 21.693728956875 | epot = -210.421620122539 | etot = -167.817641924587 +978000 ekin = 20.5534455754244 | erot = 21.4137671023852 | epot = -210.104378292213 | etot = -168.137165614403 +979000 ekin = 20.4475545334837 | erot = 21.7023482062785 | epot = -209.997680361419 | etot = -167.847777621657 +980000 ekin = 20.0153051482561 | erot = 22.1641624026467 | epot = -209.89453747175 | etot = -167.715069920847 +981000 ekin = 19.2553377922842 | erot = 21.6998257958764 | epot = -209.890607062706 | etot = -168.935443474545 +982000 ekin = 19.3602504755725 | erot = 22.71183002751 | epot = -209.817363885782 | etot = -167.7452833827 +983000 ekin = 19.9918630693289 | erot = 23.202269542363 | epot = -209.824553681854 | etot = -166.630421070162 +984000 ekin = 20.2229931630647 | erot = 22.783376358611 | epot = -209.980959689712 | etot = -166.974590168037 +985000 ekin = 20.1271575518484 | erot = 25.8324951123609 | epot = -210.176274954526 | etot = -164.216622290317 +986000 ekin = 19.8065574143083 | erot = 25.7086232557777 | epot = -210.259482005916 | etot = -164.74430133583 +987000 ekin = 19.8241962308738 | erot = 27.3477557937439 | epot = -210.338061448385 | etot = -163.166109423767 +988000 ekin = 20.5802327460373 | erot = 26.5177798191887 | epot = -210.374636605805 | etot = -163.276624040579 +989000 ekin = 19.8243827036663 | erot = 25.0249543132842 | epot = -210.405555790817 | etot = -165.556218773867 +990000 ekin = 19.6784859521663 | erot = 25.0211614919117 | epot = -210.536148192301 | etot = -165.836500748223 +991000 ekin = 19.8800072497794 | erot = 23.9545983908763 | epot = -210.811356988255 | etot = -166.976751347599 +992000 ekin = 19.9500698690931 | erot = 23.5129947805019 | epot = -211.184932089162 | etot = -167.721867439567 +993000 ekin = 18.937341089784 | erot = 23.1942485295875 | epot = -211.832628892927 | etot = -169.701039273555 +994000 ekin = 19.0566139838972 | erot = 23.5902607657524 | epot = -212.751294519113 | etot = -170.104419769464 +995000 ekin = 19.600538964917 | erot = 24.2017471939332 | epot = -213.671202895863 | etot = -169.868916737012 +996000 ekin = 20.3648160827738 | erot = 24.5056692824139 | epot = -214.567571801734 | etot = -169.697086436546 +997000 ekin = 20.6784197154575 | erot = 22.6383548571427 | epot = -215.397393210187 | etot = -172.080618637587 +998000 ekin = 21.27338897749 | erot = 21.4812766210868 | epot = -216.126312680602 | etot = -173.371647082025 +999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 +1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 + 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 +Loop time of 33.2292 on 4 procs for 1000000 steps with 26 atoms + +Performance: 44.358 ns/day, 0.541 hours/ns, 30094.016 timesteps/s, 782.444 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.626 | 15.644 | 25.979 | 154.5 | 47.08 +Bond | 0.33928 | 0.43429 | 0.52964 | 14.4 | 1.31 +Neigh | 0.007773 | 0.0079158 | 0.008061 | 0.1 | 0.02 +Comm | 4.0659 | 14.948 | 19.566 | 164.9 | 44.99 +Output | 0.089356 | 0.10217 | 0.10917 | 2.4 | 0.31 +Modify | 1.2889 | 1.7411 | 2.1956 | 31.1 | 5.24 +Other | | 0.3515 | | | 1.06 + +Nlocal: 6.5 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.25 ave 182 max 25 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:33 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 new file mode 100644 index 0000000000..29d38ba865 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 22.8379863364631 | erot = 20.8727077214658 | epot = -223.40247948455 | etot = -179.691785426621 +2000 ekin = 22.7811305214841 | erot = 22.642319354707 | epot = -224.256117760205 | etot = -178.832667884014 +3000 ekin = 23.3007102476489 | erot = 24.7866780853993 | epot = -225.012681837824 | etot = -176.925293504776 +4000 ekin = 22.7903421051578 | erot = 24.569247173836 | epot = -225.53962239349 | etot = -178.180033114497 +5000 ekin = 22.19925646023 | erot = 25.6289473462429 | epot = -225.721034396187 | etot = -177.892830589714 +6000 ekin = 22.3860723428343 | erot = 25.7078570981677 | epot = -225.520727206183 | etot = -177.426797765181 +7000 ekin = 22.6093903901514 | erot = 24.8279594754098 | epot = -225.139767140542 | etot = -177.702417274981 +8000 ekin = 22.3366506221221 | erot = 25.3490822995746 | epot = -224.659830672346 | etot = -176.97409775065 +9000 ekin = 22.1017491922176 | erot = 23.8561173282126 | epot = -224.102470196007 | etot = -178.144603675577 +10000 ekin = 21.3469487217786 | erot = 23.034985278251 | epot = -223.591750396367 | etot = -179.209816396337 +11000 ekin = 20.5717104541852 | erot = 24.8615565294047 | epot = -223.484019303241 | etot = -178.050752319652 +12000 ekin = 20.411935484151 | erot = 25.1271441409211 | epot = -223.751373801975 | etot = -178.212294176903 +13000 ekin = 20.2798810279148 | erot = 24.281806390477 | epot = -224.390777503839 | etot = -179.829090085447 +14000 ekin = 19.6242363441233 | erot = 26.8542751690783 | epot = -225.215820819941 | etot = -178.73730930674 +15000 ekin = 20.0818097074935 | erot = 29.2937195480841 | epot = -226.167773981604 | etot = -176.792244726026 +16000 ekin = 19.6823418822516 | erot = 30.3811175824271 | epot = -227.408076260742 | etot = -177.344616796063 +17000 ekin = 19.5450698280734 | erot = 32.5391774659612 | epot = -228.808347823448 | etot = -176.724100529413 +18000 ekin = 20.0756319264279 | erot = 33.5672084608192 | epot = -230.110512386278 | etot = -176.467671999031 +19000 ekin = 19.6603874622079 | erot = 32.528542938808 | epot = -231.207417420873 | etot = -179.018487019857 +20000 ekin = 19.5984395633796 | erot = 31.3606067961676 | epot = -232.171981685224 | etot = -181.212935325677 +21000 ekin = 19.8375798064082 | erot = 31.8939937172914 | epot = -232.880097232772 | etot = -181.148523709072 +22000 ekin = 19.9286085655832 | erot = 30.5391742384594 | epot = -233.322303895413 | etot = -182.85452109137 +23000 ekin = 20.1661434732298 | erot = 30.6973170954371 | epot = -233.687536932121 | etot = -182.824076363455 +24000 ekin = 20.5065436368894 | erot = 30.0297091428477 | epot = -233.956998583432 | etot = -183.420745803695 +25000 ekin = 20.529858609709 | erot = 27.1945410830961 | epot = -233.994416252181 | etot = -186.270016559376 +26000 ekin = 20.699035687076 | erot = 29.09174515188 | epot = -233.720969470337 | etot = -183.930188631381 +27000 ekin = 20.7350777764672 | erot = 28.5961324745054 | epot = -233.307821216305 | etot = -183.976610965332 +28000 ekin = 21.1532240716935 | erot = 27.7486079543453 | epot = -232.966688262262 | etot = -184.064856236223 +29000 ekin = 21.3118506902676 | erot = 25.736471201621 | epot = -232.759622611367 | etot = -185.711300719478 +30000 ekin = 20.9513131899827 | erot = 26.876741160358 | epot = -232.673474007172 | etot = -184.845419656831 +31000 ekin = 21.3216486612277 | erot = 26.2777465254033 | epot = -232.609223688159 | etot = -185.009828501528 +32000 ekin = 22.0969166841928 | erot = 24.7959897585166 | epot = -232.612526553891 | etot = -185.719620111181 +33000 ekin = 22.875370966078 | erot = 24.1467590540463 | epot = -232.688992091586 | etot = -185.666862071462 +34000 ekin = 23.5405053823873 | erot = 22.7415684492007 | epot = -232.615611352503 | etot = -186.333537520915 +35000 ekin = 23.7257555349787 | erot = 26.8191624133874 | epot = -232.23498680623 | etot = -181.690068857864 +36000 ekin = 23.2515945340346 | erot = 23.8280794869285 | epot = -231.753024246269 | etot = -184.673350225306 +37000 ekin = 23.8513426401361 | erot = 25.6368246142449 | epot = -231.060980894716 | etot = -181.572813640335 +38000 ekin = 23.8781935722645 | erot = 22.7747736894791 | epot = -230.152104757751 | etot = -183.499137496008 +39000 ekin = 23.3884393320053 | erot = 22.6925700673075 | epot = -229.140534316443 | etot = -183.05952491713 +40000 ekin = 22.7413687353909 | erot = 21.4736378452411 | epot = -228.265631373339 | etot = -184.050624792707 +41000 ekin = 23.2348935054145 | erot = 21.0108525021673 | epot = -227.75573531584 | etot = -183.509989308258 +42000 ekin = 23.3940171890425 | erot = 22.1904243568237 | epot = -227.643506146239 | etot = -182.059064600373 +43000 ekin = 23.2681022018539 | erot = 21.7837756583263 | epot = -227.855518729869 | etot = -182.803640869689 +44000 ekin = 23.5393535337972 | erot = 20.7730908198455 | epot = -228.246566278463 | etot = -183.93412192482 +45000 ekin = 24.1405649747358 | erot = 20.1728652780817 | epot = -228.807425059799 | etot = -184.493994806982 +46000 ekin = 24.585245817982 | erot = 21.0236670642408 | epot = -229.213686304167 | etot = -183.604773421944 +47000 ekin = 24.1560413910622 | erot = 19.6811193727542 | epot = -229.413234324251 | etot = -185.576073560435 +48000 ekin = 23.5246878727431 | erot = 19.721180663017 | epot = -229.434759182691 | etot = -186.188890646931 +49000 ekin = 23.1670415745661 | erot = 22.5501021659482 | epot = -229.177266193688 | etot = -183.460122453174 +50000 ekin = 22.8223612259816 | erot = 22.567605149626 | epot = -228.600859944765 | etot = -183.210893569157 +51000 ekin = 22.9120987888545 | erot = 21.0527888961203 | epot = -227.77037262561 | etot = -183.805484940635 +52000 ekin = 22.187626079843 | erot = 20.5194847365121 | epot = -226.835169897986 | etot = -184.128059081631 +53000 ekin = 21.3650052806676 | erot = 20.2770735131344 | epot = -225.807155710179 | etot = -184.165076916377 +54000 ekin = 20.4303417025859 | erot = 17.9973021512008 | epot = -224.896097666587 | etot = -186.468453812801 +55000 ekin = 19.714913763396 | erot = 18.5590407326034 | epot = -224.06259658443 | etot = -185.788642088431 +56000 ekin = 19.685159503242 | erot = 20.0732971833202 | epot = -223.279023832763 | etot = -183.520567146201 +57000 ekin = 19.060196259904 | erot = 18.256095629202 | epot = -222.84333391372 | etot = -185.527042024614 +58000 ekin = 18.5841091049986 | erot = 19.1515036320309 | epot = -222.696024269362 | etot = -184.960411532333 +59000 ekin = 18.0414625414599 | erot = 18.2275847003703 | epot = -222.821981249891 | etot = -186.55293400806 +60000 ekin = 18.2103913071538 | erot = 18.4755642418172 | epot = -223.234305836724 | etot = -186.548350287753 +61000 ekin = 17.9869947125514 | erot = 22.4458503852164 | epot = -223.797760245785 | etot = -183.364915148017 +62000 ekin = 18.1431070502485 | erot = 21.7652022985207 | epot = -224.318306232552 | etot = -184.409996883783 +63000 ekin = 17.973357520257 | erot = 21.6688824771829 | epot = -224.735623623494 | etot = -185.093383626054 +64000 ekin = 17.8102495654737 | erot = 21.8723940899094 | epot = -225.323991291355 | etot = -185.641347635972 +65000 ekin = 18.0338529130483 | erot = 22.1181740951059 | epot = -225.877150411024 | etot = -185.72512340287 +66000 ekin = 18.1822893834801 | erot = 21.7465005263719 | epot = -226.185684363613 | etot = -186.256894453761 +67000 ekin = 18.5240194292997 | erot = 23.3964917870366 | epot = -226.365163861592 | etot = -184.444652645256 +68000 ekin = 18.5155376828975 | erot = 20.9719183620335 | epot = -226.451473665725 | etot = -186.964017620794 +69000 ekin = 18.6323014683072 | erot = 20.588171070637 | epot = -226.648083130375 | etot = -187.427610591431 +70000 ekin = 19.5343933745558 | erot = 17.5472322005953 | epot = -226.977679956235 | etot = -189.896054381084 +71000 ekin = 20.2276605685904 | erot = 16.3663260398183 | epot = -227.393323574632 | etot = -190.799336966224 +72000 ekin = 20.3130284812279 | erot = 16.4497414610662 | epot = -228.013381961156 | etot = -191.250612018862 +73000 ekin = 21.0477998518383 | erot = 15.4406791831341 | epot = -228.675590564562 | etot = -192.187111529589 +74000 ekin = 21.7371512650598 | erot = 17.5352725761175 | epot = -229.494527276336 | etot = -190.222103435159 +75000 ekin = 22.6680122759915 | erot = 18.5419401178599 | epot = -230.463408123768 | etot = -189.253455729917 +76000 ekin = 23.0346115082234 | erot = 19.8636379382539 | epot = -231.254905942531 | etot = -188.356656496053 +77000 ekin = 23.2797429827865 | erot = 19.7434715156692 | epot = -231.721208677509 | etot = -188.697994179053 +78000 ekin = 23.4106393811464 | erot = 19.4211385461251 | epot = -231.892259154973 | etot = -189.060481227701 +79000 ekin = 23.4632537757978 | erot = 18.8653049537082 | epot = -231.690998177985 | etot = -189.362439448479 +80000 ekin = 23.3884971334889 | erot = 18.1174271773692 | epot = -231.118174876358 | etot = -189.6122505655 +81000 ekin = 23.5022754315906 | erot = 17.1755695884554 | epot = -230.398467043008 | etot = -189.720622022962 +82000 ekin = 23.0472842217945 | erot = 17.2373445724549 | epot = -229.638468243904 | etot = -189.353839449655 +83000 ekin = 21.5042588722365 | erot = 16.786367445308 | epot = -228.921540236372 | etot = -190.630913918827 +84000 ekin = 22.1329940094216 | erot = 16.2632055631471 | epot = -228.335250260719 | etot = -189.93905068815 +85000 ekin = 20.9154057430379 | erot = 16.6557644544218 | epot = -227.803085954943 | etot = -190.231915757484 +86000 ekin = 20.6981517687592 | erot = 18.6120855140407 | epot = -227.283699712715 | etot = -187.973462429915 +87000 ekin = 20.7059776963377 | erot = 18.1357410469598 | epot = -226.805480829165 | etot = -187.963762085867 +88000 ekin = 20.5112535017457 | erot = 17.8809983821762 | epot = -226.459696318129 | etot = -188.067444434207 +89000 ekin = 20.6525596514182 | erot = 20.4133880492623 | epot = -226.205468820861 | etot = -185.139521120181 +90000 ekin = 20.695293192409 | erot = 20.3370512782838 | epot = -225.953852764959 | etot = -184.921508294267 +91000 ekin = 19.7682690703159 | erot = 23.8787808356902 | epot = -225.655385288229 | etot = -182.008335382223 +92000 ekin = 19.6828792607911 | erot = 22.5766537107148 | epot = -225.535582585193 | etot = -183.276049613687 +93000 ekin = 19.3048520995758 | erot = 20.6317228268703 | epot = -225.547774602348 | etot = -185.611199675902 +94000 ekin = 19.028411935034 | erot = 20.0568093447086 | epot = -225.530355910562 | etot = -186.445134630819 +95000 ekin = 18.5452655948058 | erot = 22.9286015621929 | epot = -225.523849045322 | etot = -184.049981888323 +96000 ekin = 18.3728256439782 | erot = 25.039495486179 | epot = -225.537862748503 | etot = -182.125541618346 +97000 ekin = 17.9426894203414 | erot = 28.5848563795549 | epot = -225.638824537989 | etot = -179.111278738092 +98000 ekin = 17.5850264746273 | erot = 26.5739649306284 | epot = -225.648647927869 | etot = -181.489656522613 +99000 ekin = 17.3808762582936 | erot = 24.7289180187015 | epot = -225.594130307751 | etot = -183.484336030756 +100000 ekin = 17.3273680270292 | erot = 22.7273796979409 | epot = -225.299321148282 | etot = -185.244573423312 +101000 ekin = 17.0042319903592 | erot = 20.8052793029198 | epot = -225.102935121042 | etot = -187.293423827763 +102000 ekin = 17.05502613973 | erot = 21.316603586839 | epot = -224.890904735916 | etot = -186.519275009347 +103000 ekin = 17.2263904973081 | erot = 20.3710964353458 | epot = -224.753273552475 | etot = -187.155786619821 +104000 ekin = 16.7943747317823 | erot = 21.7185799033818 | epot = -224.555386740442 | etot = -186.042432105278 +105000 ekin = 16.6865175024786 | erot = 20.0200455556502 | epot = -224.47221260965 | etot = -187.765649551522 +106000 ekin = 16.5925867843767 | erot = 21.7048075291456 | epot = -224.380087441128 | etot = -186.082693127606 +107000 ekin = 17.2054452998434 | erot = 22.6546685111546 | epot = -224.481631442089 | etot = -184.621517631091 +108000 ekin = 16.9267033337673 | erot = 23.5631418034102 | epot = -224.898081411902 | etot = -184.408236274724 +109000 ekin = 17.3821452346864 | erot = 25.9049365088352 | epot = -225.621226955643 | etot = -182.334145212121 +110000 ekin = 17.5124448065073 | erot = 27.8801611895846 | epot = -226.410419972689 | etot = -181.017813976598 +111000 ekin = 18.5487245393564 | erot = 25.6736058140268 | epot = -227.167416210036 | etot = -182.945085856652 +112000 ekin = 19.8365999588111 | erot = 24.2751230291775 | epot = -227.944028021488 | etot = -183.832305033499 +113000 ekin = 20.1722859000849 | erot = 25.3603047130775 | epot = -228.958826647654 | etot = -183.426236034491 +114000 ekin = 20.2870180696113 | erot = 25.6800990417157 | epot = -230.17458939254 | etot = -184.207472281213 +115000 ekin = 21.3318566501428 | erot = 27.1697329853562 | epot = -231.444909631325 | etot = -182.943319995826 +116000 ekin = 22.4210844135644 | erot = 26.004420936002 | epot = -232.710476417833 | etot = -184.284971068267 +117000 ekin = 24.3405871824212 | erot = 25.2077444956265 | epot = -233.933190998453 | etot = -184.384859320406 +118000 ekin = 25.0884094969948 | erot = 26.5527557651617 | epot = -235.048390081924 | etot = -183.407224819767 +119000 ekin = 25.4315051787003 | erot = 26.1546643641889 | epot = -235.858317413788 | etot = -184.272147870899 +120000 ekin = 24.9629495355357 | erot = 25.2895225128999 | epot = -236.253529746916 | etot = -186.00105769848 +121000 ekin = 26.094755391151 | erot = 26.5212744850534 | epot = -236.079647472315 | etot = -183.46361759611 +122000 ekin = 26.1701918491875 | erot = 24.3510759857483 | epot = -235.493876868904 | etot = -184.972609033969 +123000 ekin = 26.4005875446556 | erot = 20.1865632708939 | epot = -234.709375372604 | etot = -188.122224557054 +124000 ekin = 26.3381579249386 | erot = 19.6639335950121 | epot = -233.989222703183 | etot = -187.987131183233 +125000 ekin = 25.4027453417305 | erot = 19.6503648681598 | epot = -233.10224654375 | etot = -188.04913633386 +126000 ekin = 25.3255704653777 | erot = 20.0698371771056 | epot = -232.162556032928 | etot = -186.767148390445 +127000 ekin = 25.0742564529078 | erot = 19.3577482138169 | epot = -231.22010681212 | etot = -186.788102145396 +128000 ekin = 24.1452145463861 | erot = 20.722592883018 | epot = -230.30707206278 | etot = -185.439264633376 +129000 ekin = 24.1836343798902 | erot = 21.1668068192837 | epot = -229.557734556381 | etot = -184.207293357207 +130000 ekin = 23.6272916857115 | erot = 21.0608635320181 | epot = -228.86842777514 | etot = -184.180272557411 +131000 ekin = 23.7733250641655 | erot = 21.7026182128681 | epot = -228.196470483987 | etot = -182.720527206954 +132000 ekin = 22.235523086447 | erot = 22.2423990709498 | epot = -227.377132642704 | etot = -182.899210485307 +133000 ekin = 21.7697258915644 | erot = 21.0688536119307 | epot = -226.678873870809 | etot = -183.840294367314 +134000 ekin = 22.0334013998118 | erot = 23.6876876537064 | epot = -226.110477401204 | etot = -180.389388347686 +135000 ekin = 21.2888725174031 | erot = 23.8731522967533 | epot = -225.586596896472 | etot = -180.424572082316 +136000 ekin = 21.1112833844234 | erot = 23.1441906006998 | epot = -225.02986093909 | etot = -180.774386953966 +137000 ekin = 20.3417544623754 | erot = 19.8373378818128 | epot = -224.306720617089 | etot = -184.127628272901 +138000 ekin = 20.6378655675457 | erot = 20.7041461431297 | epot = -223.935090515208 | etot = -182.593078804533 +139000 ekin = 20.6358768684418 | erot = 19.6349119675149 | epot = -223.695388728766 | etot = -183.42459989281 +140000 ekin = 21.2970180334091 | erot = 20.9859430093584 | epot = -223.44632370732 | etot = -181.163362664552 +141000 ekin = 20.7458666897953 | erot = 22.008168038219 | epot = -223.471675354103 | etot = -180.717640626089 +142000 ekin = 21.6581543402664 | erot = 22.1925330545729 | epot = -223.759999018087 | etot = -179.909311623248 +143000 ekin = 22.137676382598 | erot = 19.8438720355801 | epot = -223.992076444275 | etot = -182.010528026097 +144000 ekin = 21.4512214487569 | erot = 21.2911862274696 | epot = -224.211315350262 | etot = -181.468907674035 +145000 ekin = 21.1677590228455 | erot = 20.1765379829327 | epot = -224.433855912986 | etot = -183.089558907207 +146000 ekin = 21.2954143160548 | erot = 22.315786511802 | epot = -224.708745433142 | etot = -181.097544605285 +147000 ekin = 20.9304440285978 | erot = 24.2948847043021 | epot = -224.826442145057 | etot = -179.601113412157 +148000 ekin = 20.9920002123677 | erot = 25.1867007165295 | epot = -225.027893064869 | etot = -178.849192135972 +149000 ekin = 20.4937916688861 | erot = 25.3412194127539 | epot = -225.235228138764 | etot = -179.400217057124 +150000 ekin = 20.240788496008 | erot = 24.5936585831824 | epot = -225.22294490262 | etot = -180.38849782343 +151000 ekin = 20.1765587397768 | erot = 23.3198992588029 | epot = -224.965480891794 | etot = -181.469022893215 +152000 ekin = 19.9049224846628 | erot = 22.8007918896868 | epot = -224.714024114794 | etot = -182.008309740445 +153000 ekin = 20.2049676657018 | erot = 22.194787629535 | epot = -224.584122527196 | etot = -182.184367231959 +154000 ekin = 20.2787333086907 | erot = 23.5668471416538 | epot = -224.632505362968 | etot = -180.786924912624 +155000 ekin = 20.54327508537 | erot = 21.0208344632846 | epot = -225.11524693997 | etot = -183.551137391316 +156000 ekin = 21.1891534249123 | erot = 21.9641402966851 | epot = -225.922181500193 | etot = -182.768887778596 +157000 ekin = 21.9241933405022 | erot = 22.2820243127273 | epot = -226.791928428935 | etot = -182.585710775706 +158000 ekin = 22.1128564636274 | erot = 21.6071323400673 | epot = -227.681294121914 | etot = -183.961305318219 +159000 ekin = 21.9706527338173 | erot = 23.0889220586676 | epot = -228.293622590392 | etot = -183.234047797907 +160000 ekin = 22.1766068917265 | erot = 24.537009024834 | epot = -228.724261272436 | etot = -182.010645355876 +161000 ekin = 22.2585263955668 | erot = 26.3988206054411 | epot = -229.153198320277 | etot = -180.495851319269 +162000 ekin = 23.9956799056614 | erot = 29.0208643540612 | epot = -229.511788677983 | etot = -176.49524441826 +163000 ekin = 24.0427671853836 | erot = 28.5149092203014 | epot = -229.882700364651 | etot = -177.325023958966 +164000 ekin = 24.6404986309622 | erot = 29.8954353563838 | epot = -230.05653220386 | etot = -175.520598216514 +165000 ekin = 25.37837451169 | erot = 29.3458474374449 | epot = -230.021956695543 | etot = -175.297734746409 +166000 ekin = 24.5018301159861 | erot = 27.0572013521953 | epot = -229.807404132493 | etot = -178.248372664311 +167000 ekin = 24.3635902860623 | erot = 25.1004090825066 | epot = -229.418996399617 | etot = -179.954997031048 +168000 ekin = 24.0782799291434 | erot = 23.6106192667051 | epot = -228.790493183835 | etot = -181.101593987986 +169000 ekin = 23.5408370855421 | erot = 21.779214731184 | epot = -228.096753694582 | etot = -182.776701877856 +170000 ekin = 23.3042056991829 | erot = 22.5887621937051 | epot = -227.644704595797 | etot = -181.751736702909 +171000 ekin = 23.1139069856327 | erot = 25.56161061645 | epot = -227.386750672406 | etot = -178.711233070323 +172000 ekin = 22.4125455911307 | erot = 23.9879390948077 | epot = -227.478440821498 | etot = -181.07795613556 +173000 ekin = 21.1650772689554 | erot = 24.037053824746 | epot = -228.027795739756 | etot = -182.825664646054 +174000 ekin = 21.5377174768009 | erot = 25.6623168386594 | epot = -228.810113267544 | etot = -181.610078952084 +175000 ekin = 21.2673885173618 | erot = 25.3358091366212 | epot = -229.601669873776 | etot = -182.998472219792 +176000 ekin = 22.0549078764628 | erot = 25.1987886573552 | epot = -230.199173516198 | etot = -182.94547698238 +177000 ekin = 22.1952451140842 | erot = 26.2074019384157 | epot = -230.449490408395 | etot = -182.046843355895 +178000 ekin = 22.6474601747908 | erot = 23.8569097796671 | epot = -230.486903876126 | etot = -183.982533921668 +179000 ekin = 22.5332951614051 | erot = 24.1586648743825 | epot = -230.249582873377 | etot = -183.55762283759 +180000 ekin = 22.9130954884035 | erot = 22.1104613694639 | epot = -229.757677624187 | etot = -184.73412076632 +181000 ekin = 22.5830672584554 | erot = 20.450357914035 | epot = -229.205005015184 | etot = -186.171579842693 +182000 ekin = 21.7744390453032 | erot = 20.3565453634741 | epot = -228.578765211469 | etot = -186.447780802691 +183000 ekin = 21.3156414739578 | erot = 21.1055168403748 | epot = -227.936610643158 | etot = -185.515452328825 +184000 ekin = 21.4060237522632 | erot = 20.8540585363569 | epot = -227.278789217958 | etot = -185.018706929338 +185000 ekin = 21.4522029742182 | erot = 19.9268287024307 | epot = -226.747540479433 | etot = -185.368508802785 +186000 ekin = 21.1983246906017 | erot = 21.4683722301386 | epot = -226.354347511139 | etot = -183.687650590399 +187000 ekin = 19.690535005356 | erot = 21.6640179195446 | epot = -225.994223499083 | etot = -184.639670574183 +188000 ekin = 19.3802922890703 | erot = 20.3716521999867 | epot = -225.572007065283 | etot = -185.820062576226 +189000 ekin = 18.4695751736414 | erot = 20.9528614806743 | epot = -225.247637250638 | etot = -185.825200596322 +190000 ekin = 17.4681116945173 | erot = 22.2496740454142 | epot = -224.805249640785 | etot = -185.087463900853 +191000 ekin = 16.6191337946719 | erot = 21.4193312202814 | epot = -224.294610310801 | etot = -186.256145295848 +192000 ekin = 16.0143800470349 | erot = 23.3693680596585 | epot = -223.718710211147 | etot = -184.334962104454 +193000 ekin = 15.7997901257216 | erot = 22.8225508042988 | epot = -223.089938646114 | etot = -184.467597716093 +194000 ekin = 15.2217453118598 | erot = 22.7325306996813 | epot = -222.625275149846 | etot = -184.670999138305 +195000 ekin = 15.1719099531695 | erot = 22.4876618724485 | epot = -222.099560622719 | etot = -184.439988797101 +196000 ekin = 15.3343672188822 | erot = 20.7775889118734 | epot = -221.597631501452 | etot = -185.485675370697 +197000 ekin = 14.766048091889 | erot = 19.7842334059676 | epot = -221.252213948545 | etot = -186.701932450688 +198000 ekin = 14.7770693853773 | erot = 20.3688380244553 | epot = -220.957884756875 | etot = -185.811977347042 +199000 ekin = 14.6937058517326 | erot = 22.6205548299113 | epot = -220.829895321234 | etot = -183.51563463959 +200000 ekin = 15.8653653492245 | erot = 20.8741496651364 | epot = -220.921168840223 | etot = -184.181653825862 +201000 ekin = 16.8728289108128 | erot = 23.0954953178473 | epot = -221.24134564708 | etot = -181.27302141842 +202000 ekin = 17.1574797353138 | erot = 22.285557506037 | epot = -221.513124761678 | etot = -182.070087520327 +203000 ekin = 18.4748883214853 | erot = 21.1472224923989 | epot = -221.731230109427 | etot = -182.109119295543 +204000 ekin = 19.2325496005105 | erot = 20.9923779560698 | epot = -221.821935938326 | etot = -181.597008381746 +205000 ekin = 18.4255902998036 | erot = 21.6289651382083 | epot = -222.10565061528 | etot = -182.051095177268 +206000 ekin = 18.5468871013068 | erot = 22.2892911055978 | epot = -222.480026344849 | etot = -181.643848137944 +207000 ekin = 18.9799810220236 | erot = 25.3769178031176 | epot = -222.656627081049 | etot = -178.299728255907 +208000 ekin = 18.985044800951 | erot = 26.4647809474189 | epot = -222.71751731042 | etot = -177.26769156205 +209000 ekin = 19.7564462509297 | erot = 23.7060464556116 | epot = -222.835034583459 | etot = -179.372541876917 +210000 ekin = 18.930059047627 | erot = 21.9791265973624 | epot = -222.75013900049 | etot = -181.840953355501 +211000 ekin = 19.3637206258675 | erot = 20.2144155977342 | epot = -222.884011041863 | etot = -183.305874818262 +212000 ekin = 18.6127906086045 | erot = 18.7836957734051 | epot = -223.131977986675 | etot = -185.735491604666 +213000 ekin = 18.6207275953171 | erot = 18.079576040676 | epot = -223.568944156785 | etot = -186.868640520792 +214000 ekin = 18.0525593583566 | erot = 20.9785428305194 | epot = -224.281741393784 | etot = -185.250639204908 +215000 ekin = 18.4181697813342 | erot = 21.5844731751551 | epot = -225.36589716156 | etot = -185.363254205071 +216000 ekin = 18.1283838147148 | erot = 26.0258037718262 | epot = -226.609028691632 | etot = -182.454841105091 +217000 ekin = 18.5976564529797 | erot = 25.2672310084213 | epot = -227.604708371557 | etot = -183.739820910156 +218000 ekin = 18.6146376310641 | erot = 23.8235521999893 | epot = -228.575434081834 | etot = -186.13724425078 +219000 ekin = 19.3665245563789 | erot = 24.0423091654174 | epot = -229.487172233029 | etot = -186.078338511233 +220000 ekin = 19.0674806968353 | erot = 24.8437141420456 | epot = -230.380897501689 | etot = -186.469702662808 +221000 ekin = 18.7605746437215 | erot = 26.6882095060636 | epot = -231.213347501054 | etot = -185.764563351269 +222000 ekin = 18.2601086357985 | erot = 26.2872383665376 | epot = -231.899871459307 | etot = -187.352524456971 +223000 ekin = 18.450698620632 | erot = 26.0465542803085 | epot = -232.337267696155 | etot = -187.840014795214 +224000 ekin = 18.9891330599031 | erot = 27.8638375428931 | epot = -232.528415379388 | etot = -185.675444776592 +225000 ekin = 19.4927747283068 | erot = 25.801864264556 | epot = -232.780900379235 | etot = -187.486261386372 +226000 ekin = 19.1531460973279 | erot = 30.4806630263034 | epot = -233.077183634691 | etot = -183.44337451106 +227000 ekin = 18.60714463341 | erot = 30.1777908886287 | epot = -232.964109027209 | etot = -184.179173505171 +228000 ekin = 18.4858074214198 | erot = 31.561135296702 | epot = -232.632194016111 | etot = -182.585251297989 +229000 ekin = 18.121165512591 | erot = 31.2764316650807 | epot = -232.253052683513 | etot = -182.855455505842 +230000 ekin = 17.8908234673042 | erot = 27.5438052529654 | epot = -231.968720310839 | etot = -186.534091590569 +231000 ekin = 17.4046011153877 | erot = 24.8124690524392 | epot = -231.614857480412 | etot = -189.397787312585 +232000 ekin = 16.726949239043 | erot = 25.4479901290198 | epot = -231.298988676823 | etot = -189.12404930876 +233000 ekin = 17.4181301789806 | erot = 25.6698394160172 | epot = -231.284274641405 | etot = -188.196305046407 +234000 ekin = 17.2837229866899 | erot = 24.7490838826286 | epot = -231.292369116174 | etot = -189.259562246856 +235000 ekin = 17.8418429383167 | erot = 21.8691418097328 | epot = -231.251575822849 | etot = -191.5405910748 +236000 ekin = 18.2280444396042 | erot = 22.4776949586945 | epot = -231.507293467971 | etot = -190.801554069672 +237000 ekin = 17.5170325906195 | erot = 23.8831905837694 | epot = -232.09911142057 | etot = -190.698888246182 +238000 ekin = 17.5370495415089 | erot = 23.1397896153992 | epot = -232.813601469978 | etot = -192.13676231307 +239000 ekin = 18.5035461424359 | erot = 23.6314853899781 | epot = -233.424851371331 | etot = -191.289819838917 +240000 ekin = 18.2400558551285 | erot = 25.7782971635906 | epot = -233.735423678076 | etot = -189.717070659357 +241000 ekin = 18.3026727766783 | erot = 24.4472869908134 | epot = -233.913575321003 | etot = -191.163615553511 +242000 ekin = 17.7115212204843 | erot = 24.995729162613 | epot = -234.050352631169 | etot = -191.343102248072 +243000 ekin = 17.2078487224333 | erot = 23.9090981344856 | epot = -234.125136273026 | etot = -193.008189416107 +244000 ekin = 16.2099036691328 | erot = 23.5424124480185 | epot = -234.271072794161 | etot = -194.51875667701 +245000 ekin = 16.2853237680124 | erot = 25.6013260460874 | epot = -234.567326279749 | etot = -192.680676465649 +246000 ekin = 15.9877124738648 | erot = 26.4618528423917 | epot = -234.907254123649 | etot = -192.457688807393 +247000 ekin = 16.278912642661 | erot = 25.6305025080533 | epot = -235.38224025519 | etot = -193.472825104476 +248000 ekin = 16.1891212016019 | erot = 26.7270438066868 | epot = -235.85693800343 | etot = -192.940772995142 +249000 ekin = 16.2464500192795 | erot = 27.0261014884008 | epot = -236.177986894745 | etot = -192.905435387065 +250000 ekin = 15.9341143953265 | erot = 30.8738949363089 | epot = -236.535496633727 | etot = -189.727487302092 +251000 ekin = 15.8028184849003 | erot = 32.1505879831005 | epot = -236.688974719602 | etot = -188.735568251601 +252000 ekin = 16.7909168467857 | erot = 32.8335558099614 | epot = -236.645831434934 | etot = -187.021358778187 +253000 ekin = 16.9139273743643 | erot = 29.2781158099218 | epot = -236.579277646039 | etot = -190.387234461753 +254000 ekin = 16.6934725608083 | erot = 29.105191471631 | epot = -236.457570337498 | etot = -190.658906305059 +255000 ekin = 16.9530894051165 | erot = 28.561900354835 | epot = -236.494291914548 | etot = -190.979302154596 +256000 ekin = 16.8565757743705 | erot = 26.1542309529602 | epot = -236.815950729242 | etot = -193.805144001911 +257000 ekin = 16.585149543856 | erot = 27.2044624689905 | epot = -237.076180448211 | etot = -193.286568435365 +258000 ekin = 16.9649893297413 | erot = 29.5003144318717 | epot = -237.125813775239 | etot = -190.660510013626 +259000 ekin = 16.8759816443281 | erot = 28.8592698754747 | epot = -237.185288834274 | etot = -191.450037314471 +260000 ekin = 16.9796890464332 | erot = 27.618877966906 | epot = -237.312226590128 | etot = -192.713659576789 +261000 ekin = 17.1257291800673 | erot = 26.9320058611979 | epot = -237.262614695238 | etot = -193.204879653972 +262000 ekin = 17.6923394447622 | erot = 27.2700259360803 | epot = -237.143815143362 | etot = -192.18144976252 +263000 ekin = 17.8430352696419 | erot = 25.086676238323 | epot = -236.946345380794 | etot = -194.016633872829 +264000 ekin = 18.0391753861997 | erot = 26.3317958950567 | epot = -236.678672413504 | etot = -192.307701132247 +265000 ekin = 18.013924761071 | erot = 25.5680520302975 | epot = -236.424056901965 | etot = -192.842080110596 +266000 ekin = 17.6154269767062 | erot = 23.675123094962 | epot = -235.997667559883 | etot = -194.707117488214 +267000 ekin = 17.6622486381387 | erot = 26.2267112931792 | epot = -235.553502063923 | etot = -191.664542132605 +268000 ekin = 17.8125223357387 | erot = 27.363444164387 | epot = -235.09406638475 | etot = -189.918099884624 +269000 ekin = 17.4475328870398 | erot = 28.702098419643 | epot = -234.302641461941 | etot = -188.153010155258 +270000 ekin = 17.3046917858623 | erot = 29.7195013929747 | epot = -233.361041913271 | etot = -186.336848734434 +271000 ekin = 17.142474619254 | erot = 29.9663485879831 | epot = -232.456072910032 | etot = -185.347249702795 +272000 ekin = 17.1520876922752 | erot = 28.8349700847661 | epot = -231.55505567112 | etot = -185.567997894079 +273000 ekin = 16.529132536504 | erot = 28.0012512077314 | epot = -230.483093897511 | etot = -185.952710153276 +274000 ekin = 16.0104360170946 | erot = 26.9274909329307 | epot = -229.230529801711 | etot = -186.292602851686 +275000 ekin = 15.5159445897247 | erot = 25.0461733638716 | epot = -227.842923326835 | etot = -187.280805373238 +276000 ekin = 15.3290449735773 | erot = 22.6013849304136 | epot = -226.645721417409 | etot = -188.715291513418 +277000 ekin = 14.8998254086663 | erot = 21.4368139643109 | epot = -225.632942921213 | etot = -189.296303548235 +278000 ekin = 14.6883229783611 | erot = 21.764246814846 | epot = -224.505045285419 | etot = -188.052475492212 +279000 ekin = 14.8047270727149 | erot = 21.9101300703525 | epot = -223.591887497535 | etot = -186.877030354468 +280000 ekin = 15.1052613957242 | erot = 21.2019638470283 | epot = -222.930554266676 | etot = -186.623329023924 +281000 ekin = 15.9185405703085 | erot = 22.7554995785104 | epot = -222.496264131452 | etot = -183.822223982633 +282000 ekin = 15.7118745407237 | erot = 21.6184112020448 | epot = -222.111847398432 | etot = -184.781561655664 +283000 ekin = 15.6333488922702 | erot = 21.465780561396 | epot = -221.697448312628 | etot = -184.598318858962 +284000 ekin = 15.959853189633 | erot = 21.5564118521706 | epot = -221.456027263584 | etot = -183.93976222178 +285000 ekin = 16.1804948749226 | erot = 20.7957823598973 | epot = -221.442032618529 | etot = -184.465755383709 +286000 ekin = 16.2437780433302 | erot = 22.0029966684091 | epot = -221.48947785587 | etot = -183.242703144131 +287000 ekin = 16.5860527634174 | erot = 21.2347797551117 | epot = -221.681437402569 | etot = -183.86060488404 +288000 ekin = 17.4777982920666 | erot = 22.9676186033132 | epot = -222.210097097494 | etot = -181.764680202114 +289000 ekin = 19.2022256495172 | erot = 21.806988434862 | epot = -223.03555219086 | etot = -182.026338106481 +290000 ekin = 20.6029736081834 | erot = 21.6756942552161 | epot = -223.927958525587 | etot = -181.649290662188 +291000 ekin = 21.0325637238795 | erot = 25.0635435951381 | epot = -224.954298339301 | etot = -178.858191020283 +292000 ekin = 21.9992014565845 | erot = 24.5675448811519 | epot = -226.014147345555 | etot = -179.447401007819 +293000 ekin = 22.8449936736823 | erot = 26.0971097085354 | epot = -227.039865181468 | etot = -178.09776179925 +294000 ekin = 24.2424273090434 | erot = 22.3242335931344 | epot = -227.698192270626 | etot = -181.131531368448 +295000 ekin = 25.1430321033927 | erot = 22.81093656589 | epot = -228.272133548427 | etot = -180.318164879144 +296000 ekin = 25.4190616181137 | erot = 23.5935920052844 | epot = -228.827919142591 | etot = -179.815265519193 +297000 ekin = 24.1157580511247 | erot = 24.5278953829289 | epot = -229.421950081214 | etot = -180.77829664716 +298000 ekin = 24.1091297661069 | erot = 24.3527158051324 | epot = -229.912795380237 | etot = -181.450949808998 +299000 ekin = 24.1889413361173 | erot = 28.3512815530446 | epot = -230.356799401626 | etot = -177.816576512464 +300000 ekin = 24.2163939347386 | erot = 26.6122585649448 | epot = -230.754469972665 | etot = -179.925817472982 +301000 ekin = 23.9473801903426 | erot = 27.8600078683744 | epot = -231.048868063292 | etot = -179.241480004575 +302000 ekin = 23.6699655332583 | erot = 27.5610103980966 | epot = -231.2462622361 | etot = -180.015286304745 +303000 ekin = 23.8797875069283 | erot = 29.2034880593161 | epot = -231.3115724611 | etot = -178.228296894856 +304000 ekin = 22.73106672979 | erot = 27.7503022429659 | epot = -231.512470993041 | etot = -181.031102020285 +305000 ekin = 22.1016085656468 | erot = 27.0493993901605 | epot = -231.718355828267 | etot = -182.56734787246 +306000 ekin = 21.3693097984681 | erot = 26.2537086929049 | epot = -231.891297103593 | etot = -184.26827861222 +307000 ekin = 21.0324320589055 | erot = 24.6230768163623 | epot = -232.14138641287 | etot = -186.485877537602 +308000 ekin = 20.1154566391106 | erot = 21.7787557790717 | epot = -232.402656379528 | etot = -190.508443961346 +309000 ekin = 19.6646153697248 | erot = 24.2524356353678 | epot = -232.726752497782 | etot = -188.809701492689 +310000 ekin = 19.506055878272 | erot = 23.0558815582429 | epot = -232.894728269794 | etot = -190.332790833279 +311000 ekin = 19.4366809731017 | erot = 23.3044474838376 | epot = -232.852507372457 | etot = -190.111378915517 +312000 ekin = 18.9851206753984 | erot = 23.3056434770267 | epot = -232.658571091316 | etot = -190.367806938891 +313000 ekin = 18.456476357187 | erot = 22.3541198734799 | epot = -232.226835699179 | etot = -191.416239468512 +314000 ekin = 17.5964963597534 | erot = 24.280152514809 | epot = -231.840379924947 | etot = -189.963731050385 +315000 ekin = 17.4204244485737 | erot = 23.6514203760144 | epot = -231.530486492869 | etot = -190.45864166828 +316000 ekin = 16.1724163728655 | erot = 22.698801275189 | epot = -231.308288231255 | etot = -192.4370705832 +317000 ekin = 16.1754961975214 | erot = 24.7458837009842 | epot = -231.086735374031 | etot = -190.165355475525 +318000 ekin = 15.6276186513821 | erot = 25.4598581999699 | epot = -230.874800576949 | etot = -189.787323725597 +319000 ekin = 15.2218658312374 | erot = 26.310179302591 | epot = -230.890983487464 | etot = -189.358938353635 +320000 ekin = 14.5086838632118 | erot = 25.5779207778604 | epot = -230.835599614339 | etot = -190.748994973267 +321000 ekin = 14.3605129926004 | erot = 24.3299501149204 | epot = -230.738948206952 | etot = -192.048485099431 +322000 ekin = 14.3610877203126 | erot = 22.9310291497487 | epot = -230.65305378356 | etot = -193.360936913499 +323000 ekin = 14.7688305230875 | erot = 22.2970860063464 | epot = -230.465569924266 | etot = -193.399653394832 +324000 ekin = 14.9355157274789 | erot = 21.6250944927411 | epot = -230.284210305093 | etot = -193.723600084873 +325000 ekin = 14.671493713112 | erot = 19.7302049638664 | epot = -230.227419340871 | etot = -195.825720663893 +326000 ekin = 14.9234987156657 | erot = 18.5568938196644 | epot = -230.211337706826 | etot = -196.730945171496 +327000 ekin = 15.4129696630397 | erot = 18.0709384490326 | epot = -230.259317350117 | etot = -196.775409238045 +328000 ekin = 16.3932927560713 | erot = 18.0499060967779 | epot = -230.447119407116 | etot = -196.003920554267 +329000 ekin = 17.4064272548349 | erot = 17.712742044302 | epot = -230.608667384644 | etot = -195.489498085507 +330000 ekin = 17.9751565884689 | erot = 20.51547017577 | epot = -230.944813706002 | etot = -192.454186941763 +331000 ekin = 18.0313803560148 | erot = 22.5739918453344 | epot = -231.277621168628 | etot = -190.672248967279 +332000 ekin = 18.15147843611 | erot = 22.8208528087548 | epot = -231.623777285706 | etot = -190.651446040841 +333000 ekin = 18.0930465656663 | erot = 21.9771411609275 | epot = -231.923848859364 | etot = -191.85366113277 +334000 ekin = 17.7728125353381 | erot = 23.128955301666 | epot = -232.169505006005 | etot = -191.267737169001 +335000 ekin = 19.0031630375606 | erot = 23.3897776040612 | epot = -232.460034619601 | etot = -190.067093977979 +336000 ekin = 19.5591765342243 | erot = 25.3697311547745 | epot = -232.739268822111 | etot = -187.810361133113 +337000 ekin = 19.8563675404798 | erot = 27.3439820813804 | epot = -232.906112080656 | etot = -185.705762458796 +338000 ekin = 19.751099035653 | erot = 24.921360312315 | epot = -232.758554071368 | etot = -188.0860947234 +339000 ekin = 19.9050741791919 | erot = 25.5301605485524 | epot = -232.417171827705 | etot = -186.98193709996 +340000 ekin = 19.8794162185109 | erot = 25.9787598068518 | epot = -231.88072644563 | etot = -186.022550420267 +341000 ekin = 19.9454216521201 | erot = 24.1566390151013 | epot = -231.212127397362 | etot = -187.11006673014 +342000 ekin = 19.9237875292304 | erot = 26.4019287790718 | epot = -230.32153874995 | etot = -183.995822441648 +343000 ekin = 19.1115068720885 | erot = 22.5948467356212 | epot = -229.503208394896 | etot = -187.796854787186 +344000 ekin = 18.3079084943896 | erot = 23.107837537118 | epot = -228.898967466162 | etot = -187.483221434654 +345000 ekin = 18.4650460950013 | erot = 23.8173535141912 | epot = -228.453285301913 | etot = -186.17088569272 +346000 ekin = 18.0304251681423 | erot = 23.3440747631772 | epot = -228.183574545935 | etot = -186.809074614615 +347000 ekin = 17.5483582122927 | erot = 23.0282517992432 | epot = -227.908297752933 | etot = -187.331687741398 +348000 ekin = 17.622359603253 | erot = 22.2176773752137 | epot = -227.687080765617 | etot = -187.847043787151 +349000 ekin = 18.1160269661089 | erot = 23.5048787159375 | epot = -227.62230627499 | etot = -186.001400592943 +350000 ekin = 18.4237634534031 | erot = 23.3245531376522 | epot = -227.749080027053 | etot = -186.000763435998 +351000 ekin = 18.7086532226307 | erot = 23.8443722630501 | epot = -227.802083115351 | etot = -185.24905762967 +352000 ekin = 18.4929053608692 | erot = 23.3879966472946 | epot = -228.059952926951 | etot = -186.179050918787 +353000 ekin = 18.9161069388645 | erot = 23.2227449598892 | epot = -228.455593201501 | etot = -186.316741302748 +354000 ekin = 19.0977071534437 | erot = 26.1711894049523 | epot = -228.863332747988 | etot = -183.594436189592 +355000 ekin = 18.8408988656362 | erot = 25.4820466037911 | epot = -229.149897752163 | etot = -184.826952282736 +356000 ekin = 18.0073291494761 | erot = 26.6233733651629 | epot = -229.30066738625 | etot = -184.669964871611 +357000 ekin = 17.7607082496061 | erot = 25.2859928393404 | epot = -229.131821622954 | etot = -186.085120534008 +358000 ekin = 17.3110477472649 | erot = 23.858172364184 | epot = -228.730492207362 | etot = -187.561272095913 +359000 ekin = 17.2747418765998 | erot = 22.3862089851412 | epot = -228.089331840306 | etot = -188.428380978565 +360000 ekin = 17.2627985134611 | erot = 22.0449155343728 | epot = -227.380056681146 | etot = -188.072342633312 +361000 ekin = 16.7022908865183 | erot = 20.1648887982823 | epot = -226.685841413765 | etot = -189.818661728965 +362000 ekin = 16.5236886103148 | erot = 17.367003581832 | epot = -226.179176639549 | etot = -192.288484447402 +363000 ekin = 16.6039189858822 | erot = 16.0035347935122 | epot = -225.740790574137 | etot = -193.133336794742 +364000 ekin = 15.9788934900066 | erot = 16.6121483003756 | epot = -225.114863846841 | etot = -192.523822056459 +365000 ekin = 15.1431317526968 | erot = 16.9097471834361 | epot = -224.479846480109 | etot = -192.426967543976 +366000 ekin = 14.3990111988618 | erot = 17.0852361664414 | epot = -223.860574415737 | etot = -192.376327050434 +367000 ekin = 14.7093223353035 | erot = 19.9259917527912 | epot = -223.239871274407 | etot = -188.604557186313 +368000 ekin = 14.4767524017819 | erot = 19.8571324274854 | epot = -222.763305586433 | etot = -188.429420757165 +369000 ekin = 14.5295526109511 | erot = 19.4653517852366 | epot = -222.374285556898 | etot = -188.37938116071 +370000 ekin = 14.6624229936735 | erot = 18.4895700260451 | epot = -222.141224908878 | etot = -188.98923188916 +371000 ekin = 14.5457820238232 | erot = 17.1607101368225 | epot = -222.091600781158 | etot = -190.385108620512 +372000 ekin = 14.3765645142415 | erot = 18.3396365891572 | epot = -222.422609627797 | etot = -189.706408524398 +373000 ekin = 14.7873291899404 | erot = 18.9757135731518 | epot = -223.205572088605 | etot = -189.442529325513 +374000 ekin = 15.7125804964135 | erot = 21.4180777064736 | epot = -224.094929147205 | etot = -186.964270944318 +375000 ekin = 15.9971371168641 | erot = 19.8267795606279 | epot = -225.189250395173 | etot = -189.365333717681 +376000 ekin = 16.6671924038023 | erot = 19.2635449216383 | epot = -226.559332642176 | etot = -190.628595316735 +377000 ekin = 17.7603728345199 | erot = 18.779994279654 | epot = -227.963757986198 | etot = -191.423390872024 +378000 ekin = 18.1886050864902 | erot = 20.8441911699424 | epot = -229.547369091145 | etot = -190.514572834712 +379000 ekin = 19.033100220467 | erot = 20.072237741282 | epot = -231.143533498054 | etot = -192.038195536305 +380000 ekin = 19.3958875215032 | erot = 21.4029492342147 | epot = -232.694529537328 | etot = -191.89569278161 +381000 ekin = 19.9083965791013 | erot = 22.0262926736848 | epot = -234.32167171513 | etot = -192.386982462344 +382000 ekin = 20.8309151956209 | erot = 23.0680223560274 | epot = -235.663830319217 | etot = -191.764892767568 +383000 ekin = 21.2110564910967 | erot = 21.0693378226244 | epot = -236.854844845752 | etot = -194.574450532031 +384000 ekin = 22.0271729397392 | erot = 19.5738896898674 | epot = -237.761071028817 | etot = -196.16000839921 +385000 ekin = 21.9888232627756 | erot = 21.9438035828551 | epot = -238.480083243308 | etot = -194.547456397677 +386000 ekin = 22.1638739887246 | erot = 22.6209901962172 | epot = -238.997084576409 | etot = -194.212220391467 +387000 ekin = 22.4704802119025 | erot = 23.1635909564577 | epot = -239.498617670884 | etot = -193.864546502524 +388000 ekin = 22.8360688044956 | erot = 25.0873884717806 | epot = -239.669249619648 | etot = -191.745792343372 +389000 ekin = 23.0584509448569 | erot = 23.7837899729554 | epot = -239.601361166478 | etot = -192.759120248666 +390000 ekin = 23.6960202157352 | erot = 22.2855109641288 | epot = -239.380639976731 | etot = -193.399108796867 +391000 ekin = 23.7991151344636 | erot = 20.6201012177775 | epot = -239.03189252051 | etot = -194.612676168269 +392000 ekin = 23.9591701543348 | erot = 21.9552661146519 | epot = -238.459192052771 | etot = -192.544755783784 +393000 ekin = 23.9801600708864 | erot = 22.869736284692 | epot = -237.591953793527 | etot = -190.742057437948 +394000 ekin = 23.4806447315076 | erot = 23.7894518329385 | epot = -236.673823439361 | etot = -189.403726874915 +395000 ekin = 24.5044542002931 | erot = 22.3496968561238 | epot = -235.743236345989 | etot = -188.889085289572 +396000 ekin = 25.0523490436962 | erot = 21.8742064454878 | epot = -234.847289992152 | etot = -187.920734502968 +397000 ekin = 24.6499536596579 | erot = 21.7645397688862 | epot = -234.02267754065 | etot = -187.608184112106 +398000 ekin = 24.6654129500861 | erot = 22.1514966474267 | epot = -233.052972677734 | etot = -186.236063080221 +399000 ekin = 24.4527034646846 | erot = 22.1387556663723 | epot = -232.022437613541 | etot = -185.430978482484 +400000 ekin = 24.2410273375347 | erot = 20.3962614781508 | epot = -231.005809135405 | etot = -186.36852031972 +401000 ekin = 23.6761212056534 | erot = 22.7225603362526 | epot = -230.115763739954 | etot = -183.717082198048 +402000 ekin = 23.2783312945623 | erot = 21.072405109571 | epot = -229.330217542778 | etot = -184.979481138645 +403000 ekin = 23.3187858415702 | erot = 21.6853668727119 | epot = -228.46646899817 | etot = -183.462316283888 +404000 ekin = 22.6452628627526 | erot = 19.8334541701381 | epot = -227.74020593733 | etot = -185.261488904439 +405000 ekin = 22.8006471912822 | erot = 18.666718374297 | epot = -227.470604446323 | etot = -186.003238880744 +406000 ekin = 22.2794202436027 | erot = 18.3828666900747 | epot = -227.331354672565 | etot = -186.669067738888 +407000 ekin = 22.2172456768627 | erot = 18.4773392588829 | epot = -227.523003290546 | etot = -186.828418354801 +408000 ekin = 22.6521756504711 | erot = 19.4208076833358 | epot = -227.87233388974 | etot = -185.799350555933 +409000 ekin = 23.5573264374349 | erot = 20.5061505842945 | epot = -228.154858179183 | etot = -184.091381157454 +410000 ekin = 24.2750456328492 | erot = 22.8792635845596 | epot = -228.453698162395 | etot = -181.299388944986 +411000 ekin = 25.2420122816034 | erot = 23.7365200565699 | epot = -228.770700580075 | etot = -179.792168241901 +412000 ekin = 25.291356362185 | erot = 23.8310304102202 | epot = -229.010782171434 | etot = -179.888395399029 +413000 ekin = 25.2600396503997 | erot = 22.7169838925796 | epot = -229.062680900308 | etot = -181.085657357328 +414000 ekin = 25.4912045141821 | erot = 23.7306969786591 | epot = -228.998337849082 | etot = -179.77643635624 +415000 ekin = 26.1735887247197 | erot = 22.6674135061758 | epot = -228.693341533324 | etot = -179.852339302428 +416000 ekin = 26.5748108328611 | erot = 21.6439172230018 | epot = -228.361662386621 | etot = -180.142934330759 +417000 ekin = 26.7768070690628 | erot = 21.6230631516283 | epot = -228.087012878216 | etot = -179.687142657525 +418000 ekin = 26.5908575562701 | erot = 22.1239144254595 | epot = -227.62723288751 | etot = -178.912460905781 +419000 ekin = 26.1390688484464 | erot = 19.8809151124988 | epot = -226.977438068285 | etot = -180.95745410734 +420000 ekin = 25.5372021331576 | erot = 18.4693355705533 | epot = -226.169296116375 | etot = -182.162758412664 +421000 ekin = 24.7576070800854 | erot = 21.2379290063398 | epot = -225.177912035829 | etot = -179.182375949404 +422000 ekin = 23.5775097382875 | erot = 20.7150967321225 | epot = -224.071351753226 | etot = -179.778745282816 +423000 ekin = 23.3503211007386 | erot = 20.7766198719257 | epot = -222.934603836064 | etot = -178.807662863399 +424000 ekin = 22.9014106427363 | erot = 21.0323838208275 | epot = -221.865657024477 | etot = -177.931862560913 +425000 ekin = 22.167001043224 | erot = 19.8951057365931 | epot = -221.008759763888 | etot = -178.946652984071 +426000 ekin = 21.7191918731043 | erot = 20.0481315073592 | epot = -220.379164165788 | etot = -178.611840785324 +427000 ekin = 22.3863209159599 | erot = 20.1467365914768 | epot = -219.748771980514 | etot = -177.215714473077 +428000 ekin = 22.3113642728441 | erot = 18.9435836850322 | epot = -219.042454222864 | etot = -177.787506264988 +429000 ekin = 21.8292251452452 | erot = 16.620780664556 | epot = -218.481603976101 | etot = -180.0315981663 +430000 ekin = 21.5787512284699 | erot = 15.9396143193706 | epot = -217.957523577516 | etot = -180.439158029675 +431000 ekin = 21.5476976648958 | erot = 16.0853660094757 | epot = -217.637522182414 | etot = -180.004458508042 +432000 ekin = 20.8305046334209 | erot = 18.3962397210501 | epot = -217.510435589248 | etot = -178.283691234777 +433000 ekin = 21.3366166805747 | erot = 17.1761613375181 | epot = -217.730201210123 | etot = -179.21742319203 +434000 ekin = 21.4473991234971 | erot = 18.3914065237362 | epot = -218.31882890629 | etot = -178.480023259057 +435000 ekin = 21.8938565298032 | erot = 20.4321817028492 | epot = -219.08695235614 | etot = -176.760914123488 +436000 ekin = 22.7745161208294 | erot = 21.7909028890296 | epot = -220.039533912902 | etot = -175.474114903043 +437000 ekin = 23.0603914755853 | erot = 23.5766353307907 | epot = -221.014303297324 | etot = -174.377276490948 +438000 ekin = 24.5047158921013 | erot = 22.5082522761815 | epot = -221.830036253357 | etot = -174.817068085074 +439000 ekin = 24.6143280761287 | erot = 24.2611592034082 | epot = -222.681938930047 | etot = -173.80645165051 +440000 ekin = 24.3817582592681 | erot = 24.7408480502237 | epot = -223.513777238926 | etot = -174.391170929434 +441000 ekin = 24.7073799963697 | erot = 26.0715535157816 | epot = -224.270002709343 | etot = -173.491069197191 +442000 ekin = 24.5768549815013 | erot = 26.1754826601808 | epot = -224.850802162052 | etot = -174.09846452037 +443000 ekin = 25.2420932847023 | erot = 24.7427655137794 | epot = -225.167556551113 | etot = -175.182697752631 +444000 ekin = 25.9747330874369 | erot = 26.9622244259886 | epot = -225.24583879208 | etot = -172.308881278654 +445000 ekin = 26.1721310818258 | erot = 27.8161657482946 | epot = -225.021125061423 | etot = -171.032828231303 +446000 ekin = 26.2042305171885 | erot = 26.6449261740889 | epot = -224.735035228785 | etot = -171.885878537508 +447000 ekin = 25.9445128989677 | erot = 26.4816025199488 | epot = -224.245178179105 | etot = -171.819062760188 +448000 ekin = 25.5372900980307 | erot = 25.0281118333634 | epot = -223.618727357863 | etot = -173.053325426469 +449000 ekin = 25.7322219082413 | erot = 26.9973146922278 | epot = -223.018245220603 | etot = -170.288708620134 +450000 ekin = 25.8738458288472 | erot = 26.4843992391509 | epot = -222.408567465752 | etot = -170.050322397754 +451000 ekin = 25.6858259591492 | erot = 25.2647052575128 | epot = -221.452550893268 | etot = -170.502019676606 +452000 ekin = 25.7815007863341 | erot = 23.0466968711352 | epot = -220.49127053138 | etot = -171.66307287391 +453000 ekin = 25.7970445433776 | erot = 21.1141058412002 | epot = -219.594142395429 | etot = -172.682992010851 +454000 ekin = 25.688804966856 | erot = 22.6294586470315 | epot = -218.915377931307 | etot = -170.59711431742 +455000 ekin = 25.6037732271854 | erot = 22.9697679221883 | epot = -218.493679612878 | etot = -169.920138463504 +456000 ekin = 26.0514762135096 | erot = 23.8916333063363 | epot = -218.316686773003 | etot = -168.373577253157 +457000 ekin = 26.0167886371092 | erot = 22.9916268768507 | epot = -218.187169314675 | etot = -169.178753800715 +458000 ekin = 25.7882597661439 | erot = 20.8748032531609 | epot = -217.987058469246 | etot = -171.323995449942 +459000 ekin = 26.1697981408122 | erot = 21.3086466081266 | epot = -218.026696392449 | etot = -170.54825164351 +460000 ekin = 25.7192439412156 | erot = 24.4214622489547 | epot = -218.347831000891 | etot = -168.207124810721 +461000 ekin = 25.7495969095132 | erot = 26.1294994916656 | epot = -218.822266029574 | etot = -166.943169628395 +462000 ekin = 25.8591234001759 | erot = 26.9103950574254 | epot = -219.538074391763 | etot = -166.768555934162 +463000 ekin = 25.4934778644091 | erot = 28.9857339062074 | epot = -220.244381956634 | etot = -165.765170186017 +464000 ekin = 25.3807989297151 | erot = 28.2636863620641 | epot = -220.82311618793 | etot = -167.178630896151 +465000 ekin = 25.4889304853069 | erot = 26.8232193679972 | epot = -221.238335961676 | etot = -168.926186108372 +466000 ekin = 25.6703409883731 | erot = 25.2637813032743 | epot = -221.475634605288 | etot = -170.54151231364 +467000 ekin = 25.3302831697602 | erot = 24.6072222319647 | epot = -221.607373938226 | etot = -171.669868536501 +468000 ekin = 26.2089173332122 | erot = 22.9661948896766 | epot = -221.830072302435 | etot = -172.654960079546 +469000 ekin = 27.6643804489026 | erot = 22.7018029478283 | epot = -222.234721440326 | etot = -171.868538043595 +470000 ekin = 27.7860331432337 | erot = 23.37749342455 | epot = -222.896428711169 | etot = -171.732902143385 +471000 ekin = 28.3340963939428 | erot = 25.3278577360011 | epot = -223.570564232673 | etot = -169.908610102729 +472000 ekin = 28.5060434759036 | erot = 25.626902389105 | epot = -224.148650689462 | etot = -170.015704824453 +473000 ekin = 28.8298134833811 | erot = 26.1588503986598 | epot = -224.562065916091 | etot = -169.573402034051 +474000 ekin = 28.5479350336082 | erot = 25.8885076622197 | epot = -224.671302893341 | etot = -170.234860197513 +475000 ekin = 28.7950172155165 | erot = 25.1475376581866 | epot = -224.461514143169 | etot = -170.518959269466 +476000 ekin = 28.4606864434488 | erot = 25.2517480986696 | epot = -223.893621964986 | etot = -170.181187422868 +477000 ekin = 28.0142928872112 | erot = 23.5481845275566 | epot = -223.15087114256 | etot = -171.588393727793 +478000 ekin = 27.7552032877925 | erot = 21.0056990914093 | epot = -222.398351737606 | etot = -173.637449358404 +479000 ekin = 26.7537623197156 | erot = 22.040286739641 | epot = -221.556035536971 | etot = -172.761986477614 +480000 ekin = 26.3364213218961 | erot = 21.616270547523 | epot = -220.488389208344 | etot = -172.535697338924 +481000 ekin = 25.5733541062401 | erot = 20.6410322219284 | epot = -219.255993114652 | etot = -173.041606786483 +482000 ekin = 25.3038828266597 | erot = 21.7331282226314 | epot = -218.060917075251 | etot = -171.02390602596 +483000 ekin = 25.4847680481985 | erot = 21.8125494513952 | epot = -217.017386150345 | etot = -169.720068650751 +484000 ekin = 25.4921600059346 | erot = 22.7125552631874 | epot = -216.165477936407 | etot = -167.960762667285 +485000 ekin = 25.1014549873177 | erot = 22.9083083653785 | epot = -215.459368644848 | etot = -167.449605292152 +486000 ekin = 23.7381916279128 | erot = 22.0359551706864 | epot = -214.867401759866 | etot = -169.093254961267 +487000 ekin = 23.1022967247011 | erot = 20.9897368619166 | epot = -214.49309827136 | etot = -170.401064684743 +488000 ekin = 22.3280062343421 | erot = 22.6581977288416 | epot = -214.411928640685 | etot = -169.425724677501 +489000 ekin = 21.5200390992131 | erot = 24.4256444850011 | epot = -214.553046668213 | etot = -168.607363083998 +490000 ekin = 22.1745834778823 | erot = 23.202684442612 | epot = -214.682014948056 | etot = -169.304747027562 +491000 ekin = 22.2155647410761 | erot = 23.9559835315798 | epot = -214.794268468461 | etot = -168.622720195805 +492000 ekin = 21.9074062571785 | erot = 23.0107085417582 | epot = -214.876391213439 | etot = -169.958276414503 +493000 ekin = 21.7673907407181 | erot = 22.3862681939078 | epot = -215.110849414315 | etot = -170.957190479689 +494000 ekin = 20.7745584966346 | erot = 22.7452296264065 | epot = -215.46860879911 | etot = -171.948820676069 +495000 ekin = 19.7536125274935 | erot = 24.534405221311 | epot = -215.973479846197 | etot = -171.685462097392 +496000 ekin = 19.5440096583046 | erot = 23.1762967935367 | epot = -216.627509848901 | etot = -173.90720339706 +497000 ekin = 19.2601107947869 | erot = 27.0129650022824 | epot = -217.496309014045 | etot = -171.223233216976 +498000 ekin = 20.008240149509 | erot = 28.3938360735788 | epot = -218.510580772204 | etot = -170.108504549116 +499000 ekin = 20.2250869378451 | erot = 29.7495194421564 | epot = -219.413536230996 | etot = -169.438929850994 +500000 ekin = 20.5377041017314 | erot = 25.5981483203109 | epot = -220.10250670273 | etot = -173.966654280688 +501000 ekin = 20.7437007868733 | erot = 25.5722254074985 | epot = -220.706620920466 | etot = -174.390694726094 +502000 ekin = 21.3974117388996 | erot = 27.1477040916275 | epot = -221.203987796437 | etot = -172.65887196591 +503000 ekin = 21.9720670171586 | erot = 27.4594748055059 | epot = -221.564705185604 | etot = -172.13316336294 +504000 ekin = 22.0036398241597 | erot = 27.8844566679454 | epot = -221.822730635735 | etot = -171.934634143629 +505000 ekin = 23.1885968423919 | erot = 27.0080739021865 | epot = -222.35778688837 | etot = -172.161116143791 +506000 ekin = 22.722531651873 | erot = 26.6500914123035 | epot = -222.671998920708 | etot = -173.299375856532 +507000 ekin = 22.2628604257524 | erot = 25.1165297319669 | epot = -223.132828338462 | etot = -175.753438180742 +508000 ekin = 22.7028911519561 | erot = 23.4656498814886 | epot = -223.54407467575 | etot = -177.375533642305 +509000 ekin = 22.6654713026151 | erot = 22.3116431994452 | epot = -223.812280936561 | etot = -178.8351664345 +510000 ekin = 23.2444036217202 | erot = 23.7118265646526 | epot = -224.123509542875 | etot = -177.167279356502 +511000 ekin = 22.7352979426128 | erot = 23.8711299722302 | epot = -224.367646933689 | etot = -177.761219018846 +512000 ekin = 22.460433299215 | erot = 25.9025431935021 | epot = -224.625156824351 | etot = -176.262180331634 +513000 ekin = 22.0947651201679 | erot = 24.9904521975554 | epot = -224.816807649759 | etot = -177.731590332036 +514000 ekin = 21.783961391663 | erot = 27.6768125066713 | epot = -224.803176634329 | etot = -175.342402735995 +515000 ekin = 20.8838805084714 | erot = 26.7006493321653 | epot = -224.615071561818 | etot = -177.030541721182 +516000 ekin = 21.4036026624667 | erot = 29.9826472115484 | epot = -224.43203188109 | etot = -173.045782007075 +517000 ekin = 21.0725470625647 | erot = 29.5449947930599 | epot = -224.413593337603 | etot = -173.796051481978 +518000 ekin = 21.1692298808073 | erot = 27.273466345669 | epot = -224.467250578245 | etot = -176.024554351769 +519000 ekin = 21.5445051781035 | erot = 27.4144674038741 | epot = -224.856924566818 | etot = -175.89795198484 +520000 ekin = 21.8088279707338 | erot = 26.9958167714558 | epot = -225.458073506627 | etot = -176.653428764437 +521000 ekin = 21.3359848054427 | erot = 27.3496112855869 | epot = -226.263472854907 | etot = -177.577876763878 +522000 ekin = 21.383381595961 | erot = 28.5594995391198 | epot = -227.177929279517 | etot = -177.235048144436 +523000 ekin = 22.3312177264689 | erot = 28.7548602321851 | epot = -228.039253797182 | etot = -176.953175838528 +524000 ekin = 22.876818128058 | erot = 30.8759050315318 | epot = -228.592215099028 | etot = -174.839491939438 +525000 ekin = 23.6968405729144 | erot = 30.6366736796914 | epot = -229.121694343188 | etot = -174.788180090583 +526000 ekin = 24.0470079695023 | erot = 27.5141010669624 | epot = -229.424175891327 | etot = -177.863066854862 +527000 ekin = 24.7652559941686 | erot = 24.0459690561378 | epot = -229.423371401068 | etot = -180.612146350762 +528000 ekin = 25.8850187683723 | erot = 21.6623200862783 | epot = -229.307228706866 | etot = -181.759889852215 +529000 ekin = 27.0463610704001 | erot = 22.1786800201847 | epot = -229.038404872887 | etot = -179.813363782302 +530000 ekin = 27.7753267980006 | erot = 21.352696690415 | epot = -228.849367136447 | etot = -179.721343648031 +531000 ekin = 27.8126912344675 | erot = 20.3285370027924 | epot = -228.550501942543 | etot = -180.409273705283 +532000 ekin = 28.6172804460881 | erot = 18.3427969924976 | epot = -228.423163122221 | etot = -181.463085683636 +533000 ekin = 28.2068049753172 | erot = 18.2536479974195 | epot = -228.612314526597 | etot = -182.151861553861 +534000 ekin = 28.4495519996443 | erot = 18.0012277086546 | epot = -228.943853455769 | etot = -182.49307374747 +535000 ekin = 28.9497940969891 | erot = 16.8492155357581 | epot = -229.741275998853 | etot = -183.942266366106 +536000 ekin = 28.5652244837817 | erot = 17.3435379345182 | epot = -230.83687671424 | etot = -184.92811429594 +537000 ekin = 29.022362828562 | erot = 17.9527916225231 | epot = -231.95803351984 | etot = -184.982879068755 +538000 ekin = 29.8174105606222 | erot = 16.0379790395698 | epot = -232.791699361863 | etot = -186.936309761671 +539000 ekin = 29.6952792444876 | erot = 17.4273307073527 | epot = -233.496059263026 | etot = -186.373449311186 +540000 ekin = 29.750585937819 | erot = 20.0144365059585 | epot = -234.056270399686 | etot = -184.291247955909 +541000 ekin = 29.368313343467 | erot = 19.579576821786 | epot = -234.349077090936 | etot = -185.401186925683 +542000 ekin = 28.4447550384428 | erot = 19.7945093762075 | epot = -234.236435613877 | etot = -185.997171199227 +543000 ekin = 27.7587268728516 | erot = 21.2328503430547 | epot = -233.528121996461 | etot = -184.536544780555 +544000 ekin = 28.3225695671127 | erot = 17.802768152032 | epot = -232.50551567328 | etot = -186.380177954136 +545000 ekin = 28.0998287685114 | erot = 19.6585770476894 | epot = -231.387898079567 | etot = -183.629492263366 +546000 ekin = 27.3903651306005 | erot = 21.807934581675 | epot = -230.479365576106 | etot = -181.281065863831 +547000 ekin = 26.7970978237519 | erot = 20.9996558932496 | epot = -229.684797062509 | etot = -181.888043345508 +548000 ekin = 26.7983027373764 | erot = 20.8421351684446 | epot = -228.90155588475 | etot = -181.261117978929 +549000 ekin = 26.188169756037 | erot = 21.0585848868904 | epot = -228.206493092338 | etot = -180.95973844941 +550000 ekin = 26.0140312453881 | erot = 22.5801677208772 | epot = -227.777402823687 | etot = -179.183203857422 +551000 ekin = 25.7757664599119 | erot = 23.9110391567262 | epot = -227.517272594077 | etot = -177.830466977439 +552000 ekin = 25.8315344617212 | erot = 23.7338223198244 | epot = -227.474934810832 | etot = -177.909578029286 +553000 ekin = 25.6747033622136 | erot = 22.7253607563637 | epot = -227.635537487589 | etot = -179.235473369012 +554000 ekin = 25.6047324774861 | erot = 22.6670330249201 | epot = -227.987099764937 | etot = -179.715334262531 +555000 ekin = 26.5879549294076 | erot = 24.0685342421982 | epot = -228.529950924382 | etot = -177.873461752776 +556000 ekin = 27.6268706515679 | erot = 22.1109312637994 | epot = -229.425954027825 | etot = -179.688152112458 +557000 ekin = 28.069112907845 | erot = 26.8965683539211 | epot = -230.584971459936 | etot = -175.61929019817 +558000 ekin = 28.0678083112931 | erot = 25.6618030440032 | epot = -231.991530613965 | etot = -178.261919258669 +559000 ekin = 28.9742033607634 | erot = 26.5724591704157 | epot = -233.463994495035 | etot = -177.917331963856 +560000 ekin = 28.9011051536108 | erot = 25.5889025184335 | epot = -234.725653093072 | etot = -180.235645421027 +561000 ekin = 29.4002126238622 | erot = 26.2954345341183 | epot = -235.835285786746 | etot = -180.139638628766 +562000 ekin = 29.975757760105 | erot = 24.4408981516764 | epot = -236.463195408104 | etot = -182.046539496323 +563000 ekin = 29.7752306165208 | erot = 27.2106096805276 | epot = -236.685322677156 | etot = -179.699482380108 +564000 ekin = 29.8813809383381 | erot = 26.6216283857818 | epot = -236.661076407545 | etot = -180.158067083425 +565000 ekin = 29.6774879892468 | erot = 27.2290939876273 | epot = -236.311809225071 | etot = -179.405227248197 +566000 ekin = 28.6346936939147 | erot = 26.8023560052638 | epot = -235.668742898058 | etot = -180.23169319888 +567000 ekin = 27.3954299875009 | erot = 26.5201802334772 | epot = -234.779541480291 | etot = -180.863931259313 +568000 ekin = 27.4071194817491 | erot = 25.1324696708474 | epot = -233.501854955991 | etot = -180.962265803394 +569000 ekin = 26.6231867984125 | erot = 24.6541363875885 | epot = -232.187184366121 | etot = -180.90986118012 +570000 ekin = 27.6093553036065 | erot = 23.6900717393427 | epot = -230.809430752191 | etot = -179.510003709242 +571000 ekin = 26.9083310567801 | erot = 22.528408139646 | epot = -229.566553491015 | etot = -180.129814294588 +572000 ekin = 26.4716627800808 | erot = 22.2845965716381 | epot = -228.619137213519 | etot = -179.8628778618 +573000 ekin = 26.6971389887138 | erot = 21.8798558769198 | epot = -228.034982255581 | etot = -179.457987389947 +574000 ekin = 27.2478685862593 | erot = 21.7451315224891 | epot = -227.459773842304 | etot = -178.466773733556 +575000 ekin = 28.7134212605173 | erot = 21.3522952166471 | epot = -226.994685152085 | etot = -176.928968674921 +576000 ekin = 28.5222344692551 | erot = 18.8986377279701 | epot = -226.85884558054 | etot = -179.437973383315 +577000 ekin = 29.1715076179565 | erot = 20.1101522026671 | epot = -226.880557883166 | etot = -177.598898062543 +578000 ekin = 29.1958211105308 | erot = 20.240027120463 | epot = -226.916258035043 | etot = -177.480409804049 +579000 ekin = 28.7985703505952 | erot = 18.3977325249373 | epot = -226.88304615327 | etot = -179.686743277737 +580000 ekin = 28.4440078780217 | erot = 18.4595801944313 | epot = -226.943317478502 | etot = -180.039729406048 +581000 ekin = 29.6191385878667 | erot = 18.2815372928574 | epot = -227.074832318056 | etot = -179.174156437332 +582000 ekin = 28.8755366565893 | erot = 17.8411251075596 | epot = -227.166122160148 | etot = -180.449460395999 +583000 ekin = 28.6195101128279 | erot = 17.8287187393535 | epot = -227.132715220626 | etot = -180.684486368445 +584000 ekin = 28.2523600687915 | erot = 17.6307832024022 | epot = -227.251691559433 | etot = -181.368548288239 +585000 ekin = 27.5957630773252 | erot = 17.8252193046033 | epot = -227.442847627708 | etot = -182.021865245779 +586000 ekin = 27.7899511430164 | erot = 18.5604184072932 | epot = -227.520178862255 | etot = -181.169809311945 +587000 ekin = 27.3277470399822 | erot = 19.4404091802981 | epot = -227.404442611801 | etot = -180.636286391521 +588000 ekin = 27.3638216941813 | erot = 20.0988247739979 | epot = -227.0932868642 | etot = -179.630640396021 +589000 ekin = 26.9522108357383 | erot = 19.0940445155609 | epot = -226.797323932239 | etot = -180.751068580939 +590000 ekin = 27.0814604422477 | erot = 18.9210809272503 | epot = -226.462739616754 | etot = -180.460198247256 +591000 ekin = 26.6304741560081 | erot = 19.7073249259863 | epot = -226.366593304564 | etot = -180.02879422257 +592000 ekin = 26.6793460171722 | erot = 22.0507306271919 | epot = -226.36463028426 | etot = -177.634553639896 +593000 ekin = 26.4435671908487 | erot = 22.0663123802426 | epot = -226.444524918504 | etot = -177.934645347413 +594000 ekin = 26.051479512619 | erot = 21.4158049135016 | epot = -226.573432513486 | etot = -179.106148087365 +595000 ekin = 25.6800098048177 | erot = 21.489745642643 | epot = -226.861484159439 | etot = -179.691728711979 +596000 ekin = 25.4982303265013 | erot = 22.0961692232522 | epot = -227.19375202979 | etot = -179.599352480036 +597000 ekin = 24.4179219809124 | erot = 21.221622910841 | epot = -227.371569607757 | etot = -181.732024716003 +598000 ekin = 24.2598938247207 | erot = 23.7729295468385 | epot = -227.36641699774 | etot = -179.333593626181 +599000 ekin = 24.2026897211424 | erot = 23.7935607586132 | epot = -227.120360675563 | etot = -179.124110195808 +600000 ekin = 24.6901303608034 | erot = 22.0458619441968 | epot = -226.63280531999 | etot = -179.89681301499 +601000 ekin = 24.7093667383309 | erot = 23.9592983403602 | epot = -225.919718139048 | etot = -177.251053060357 +602000 ekin = 24.9977163593162 | erot = 21.6808979179701 | epot = -225.225550361662 | etot = -178.546936084376 +603000 ekin = 24.909080272873 | erot = 19.8567647026369 | epot = -224.510932501025 | etot = -179.745087525515 +604000 ekin = 25.7672016321128 | erot = 20.1058382913628 | epot = -223.859317715152 | etot = -177.986277791676 +605000 ekin = 26.2854405598537 | erot = 18.6086042172451 | epot = -223.341754324839 | etot = -178.44770954774 +606000 ekin = 26.8878269017605 | erot = 16.8626720456841 | epot = -223.037062471522 | etot = -179.286563524077 +607000 ekin = 27.708630558942 | erot = 16.2639676386698 | epot = -222.903954806076 | etot = -178.931356608464 +608000 ekin = 27.5722592645523 | erot = 16.050800679878 | epot = -222.655822923886 | etot = -179.032762979456 +609000 ekin = 27.3059305453791 | erot = 16.2526674395162 | epot = -222.499289767144 | etot = -178.940691782249 +610000 ekin = 26.0529834115964 | erot = 17.5407293679719 | epot = -222.559467243073 | etot = -178.965754463504 +611000 ekin = 25.6444622853818 | erot = 17.5578356444653 | epot = -222.540154641407 | etot = -179.33785671156 +612000 ekin = 26.1044768868262 | erot = 16.7678551448027 | epot = -222.589366667697 | etot = -179.717034636068 +613000 ekin = 26.778105103681 | erot = 17.5411817669898 | epot = -222.737319173291 | etot = -178.418032302621 +614000 ekin = 27.6064782364792 | erot = 16.8092616077952 | epot = -222.738962051088 | etot = -178.323222206813 +615000 ekin = 27.202348500151 | erot = 18.1300982120248 | epot = -222.580596496295 | etot = -177.248149784119 +616000 ekin = 26.7294242583747 | erot = 17.8023339715893 | epot = -222.270889821123 | etot = -177.739131591159 +617000 ekin = 25.9673127266019 | erot = 19.4938436622423 | epot = -221.855677631762 | etot = -176.394521242918 +618000 ekin = 24.6649274148857 | erot = 19.7556140429642 | epot = -221.395419093589 | etot = -176.974877635739 +619000 ekin = 23.8246156062723 | erot = 22.6932905362597 | epot = -220.85765285395 | etot = -174.339746711418 +620000 ekin = 22.3922506676526 | erot = 23.1856908985781 | epot = -220.581162841993 | etot = -175.003221275762 +621000 ekin = 21.4430140463455 | erot = 20.0877017400879 | epot = -220.316250852764 | etot = -178.785535066331 +622000 ekin = 21.0282015425459 | erot = 21.2952952107454 | epot = -220.469702077462 | etot = -178.146205324171 +623000 ekin = 20.5485493901374 | erot = 21.9686222594177 | epot = -220.884709147042 | etot = -178.367537497487 +624000 ekin = 20.4116762130833 | erot = 24.4448345310671 | epot = -221.506951111473 | etot = -176.650440367323 +625000 ekin = 20.7086024723278 | erot = 24.9980231142946 | epot = -222.442357834988 | etot = -176.735732248366 +626000 ekin = 21.41397100679 | erot = 25.3578069120284 | epot = -223.283385353664 | etot = -176.511607434846 +627000 ekin = 21.8080912412149 | erot = 22.9275444026493 | epot = -223.892792640231 | etot = -179.157156996367 +628000 ekin = 22.0606300305555 | erot = 21.9874550553957 | epot = -224.361440644786 | etot = -180.313355558834 +629000 ekin = 22.2686585302 | erot = 23.3956059048975 | epot = -224.755334667347 | etot = -179.091070232249 +630000 ekin = 22.7261581540143 | erot = 23.599198071745 | epot = -224.949694798805 | etot = -178.624338573046 +631000 ekin = 22.7545989614576 | erot = 18.6693303881336 | epot = -225.170398987567 | etot = -183.746469637976 +632000 ekin = 22.8582899163666 | erot = 18.8600074747406 | epot = -225.453249516017 | etot = -183.734952124909 +633000 ekin = 22.5940364544595 | erot = 19.5865726816331 | epot = -225.675890763231 | etot = -183.495281627138 +634000 ekin = 21.7360344990529 | erot = 21.1386827787326 | epot = -225.807787978514 | etot = -182.933070700728 +635000 ekin = 22.3638048171573 | erot = 20.8651345753279 | epot = -226.017654598281 | etot = -182.788715205795 +636000 ekin = 23.2564468915411 | erot = 20.9568292454768 | epot = -226.474810466865 | etot = -182.261534329847 +637000 ekin = 23.7446282139124 | erot = 20.9649035011187 | epot = -227.255190257715 | etot = -182.545658542684 +638000 ekin = 24.9768211335302 | erot = 20.7684051797868 | epot = -228.339137670731 | etot = -182.593911357414 +639000 ekin = 25.6081152991627 | erot = 20.5394040856467 | epot = -229.535959313578 | etot = -183.388439928768 +640000 ekin = 25.882879312268 | erot = 21.5458521538092 | epot = -230.501601623652 | etot = -183.072870157574 +641000 ekin = 26.7192719153612 | erot = 21.5077808734751 | epot = -231.311086176637 | etot = -183.084033387801 +642000 ekin = 26.7533018509874 | erot = 22.3868483570804 | epot = -231.697126060187 | etot = -182.556975852119 +643000 ekin = 27.227638812425 | erot = 22.7444906941992 | epot = -231.70041423596 | etot = -181.728284729336 +644000 ekin = 28.2340179730461 | erot = 21.2142453447777 | epot = -231.34574674841 | etot = -181.897483430587 +645000 ekin = 27.9813501134116 | erot = 19.5632665182491 | epot = -230.723712640252 | etot = -183.179096008591 +646000 ekin = 27.3510433641092 | erot = 20.3180919491713 | epot = -229.805725426514 | etot = -182.136590113233 +647000 ekin = 27.4763651215188 | erot = 20.1973565201653 | epot = -228.883194713424 | etot = -181.20947307174 +648000 ekin = 26.9203103910451 | erot = 19.3299558126679 | epot = -228.183094649897 | etot = -181.932828446184 +649000 ekin = 27.1584207863441 | erot = 19.7773817590138 | epot = -227.851865720852 | etot = -180.916063175494 +650000 ekin = 27.8558677817717 | erot = 21.5235280981856 | epot = -227.854497907235 | etot = -178.475102027277 +651000 ekin = 27.4752369028502 | erot = 22.4969948370604 | epot = -228.056030460106 | etot = -178.083798720195 +652000 ekin = 27.8926782089265 | erot = 20.2366908977832 | epot = -228.25658268699 | etot = -180.12721358028 +653000 ekin = 27.833217461393 | erot = 22.8857793598376 | epot = -228.476748982019 | etot = -177.757752160788 +654000 ekin = 28.0840949255035 | erot = 20.7706125191501 | epot = -228.683833272169 | etot = -179.829125827515 +655000 ekin = 27.403762673065 | erot = 22.3510763116526 | epot = -229.021084688067 | etot = -179.266245703349 +656000 ekin = 28.3726446615757 | erot = 22.7742600500831 | epot = -229.347089574997 | etot = -178.200184863339 +657000 ekin = 27.7030235167448 | erot = 21.8629223338815 | epot = -229.434356479491 | etot = -179.868410628864 +658000 ekin = 27.1759488980294 | erot = 23.4533512480567 | epot = -229.408283419532 | etot = -178.778983273446 +659000 ekin = 27.1576709282284 | erot = 21.6330760247461 | epot = -229.142943895062 | etot = -180.352196942087 +660000 ekin = 26.3221730814178 | erot = 21.7821345770448 | epot = -228.723364173055 | etot = -180.619056514592 +661000 ekin = 25.779491442224 | erot = 22.2970031395793 | epot = -228.256343213546 | etot = -180.179848631742 +662000 ekin = 25.2646841713566 | erot = 21.3867459046999 | epot = -227.695753928069 | etot = -181.044323852012 +663000 ekin = 25.788599860439 | erot = 22.1358077324136 | epot = -227.095496572601 | etot = -179.171088979748 +664000 ekin = 25.6902100255482 | erot = 21.1754933170497 | epot = -226.605702908437 | etot = -179.739999565839 +665000 ekin = 25.8071177593121 | erot = 20.2980512970803 | epot = -226.316135130784 | etot = -180.210966074392 +666000 ekin = 25.654039027879 | erot = 19.3527959955109 | epot = -226.278718912648 | etot = -181.271883889258 +667000 ekin = 25.259919176648 | erot = 21.3448305524703 | epot = -226.010298820921 | etot = -179.405549091803 +668000 ekin = 24.899938000725 | erot = 20.4509835382855 | epot = -225.592827118275 | etot = -180.241905579265 +669000 ekin = 24.445106638769 | erot = 20.2026559802712 | epot = -225.189465074759 | etot = -180.541702455719 +670000 ekin = 23.6375178330896 | erot = 21.4368740508129 | epot = -224.732122186456 | etot = -179.657730302553 +671000 ekin = 23.6282860496992 | erot = 21.7094329321311 | epot = -224.008580994932 | etot = -178.670862013101 +672000 ekin = 24.0984504997224 | erot = 21.9403750101964 | epot = -223.13895872841 | etot = -177.100133218492 +673000 ekin = 23.7973496489823 | erot = 20.9987265259934 | epot = -222.393285441872 | etot = -177.597209266896 +674000 ekin = 23.7065530280889 | erot = 22.376642799205 | epot = -221.700044416557 | etot = -175.616848589263 +675000 ekin = 23.001776123468 | erot = 23.6694964963629 | epot = -221.420479977735 | etot = -174.749207357904 +676000 ekin = 22.5164066205241 | erot = 22.6402910589994 | epot = -221.322788427074 | etot = -176.16609074755 +677000 ekin = 22.5497630953929 | erot = 23.1877936778892 | epot = -221.402074795503 | etot = -175.664518022221 +678000 ekin = 21.5585311333769 | erot = 22.8702436982297 | epot = -221.697973670764 | etot = -177.269198839157 +679000 ekin = 21.4618959055948 | erot = 23.3865040507615 | epot = -222.015748334195 | etot = -177.167348377838 +680000 ekin = 21.4622800320567 | erot = 21.4127199547269 | epot = -222.429797710664 | etot = -179.55479772388 +681000 ekin = 21.1737975880679 | erot = 21.5846131769088 | epot = -222.953468011023 | etot = -180.195057246046 +682000 ekin = 21.7254656898551 | erot = 21.6540443362751 | epot = -223.45869005669 | etot = -180.07918003056 +683000 ekin = 21.4183563237426 | erot = 23.8796952031651 | epot = -224.031962106781 | etot = -178.733910579873 +684000 ekin = 22.2181785671375 | erot = 26.4163907692242 | epot = -224.556597387323 | etot = -175.922028050961 +685000 ekin = 22.4057534349632 | erot = 26.3514235333686 | epot = -224.764117789834 | etot = -176.006940821502 +686000 ekin = 21.9879963383394 | erot = 25.5983588287999 | epot = -224.837162072601 | etot = -177.250806905461 +687000 ekin = 21.7554417881072 | erot = 27.0115877106503 | epot = -224.825418203926 | etot = -176.058388705169 +688000 ekin = 21.8197561062317 | erot = 25.0081437700991 | epot = -224.863055701397 | etot = -178.035155825067 +689000 ekin = 21.5892200304501 | erot = 29.2491439251534 | epot = -224.907328455093 | etot = -174.068964499489 +690000 ekin = 21.8426769308178 | erot = 27.2293005592937 | epot = -224.943981990783 | etot = -175.872004500672 +691000 ekin = 22.1363752207295 | erot = 25.7931707752218 | epot = -224.746736914525 | etot = -176.817190918574 +692000 ekin = 22.5352297800636 | erot = 25.3446974399755 | epot = -224.434434618052 | etot = -176.554507398013 +693000 ekin = 22.8091228929751 | erot = 26.4872450844796 | epot = -224.047374463991 | etot = -174.751006486536 +694000 ekin = 22.4873583888692 | erot = 25.6513676536721 | epot = -223.737465620132 | etot = -175.598739577591 +695000 ekin = 23.1242633624005 | erot = 21.5570288691547 | epot = -223.550411341546 | etot = -178.869119109991 +696000 ekin = 24.0628961042017 | erot = 18.7702329767746 | epot = -223.663714460872 | etot = -180.830585379896 +697000 ekin = 24.4595165378671 | erot = 16.374437330644 | epot = -224.303732218758 | etot = -183.469778350247 +698000 ekin = 25.8305878390951 | erot = 15.1686612882172 | epot = -225.420465790738 | etot = -184.421216663426 +699000 ekin = 26.583760876588 | erot = 16.914220924162 | epot = -227.004086871952 | etot = -183.506105071201 +700000 ekin = 27.5797608451701 | erot = 19.1004834812402 | epot = -228.733304055557 | etot = -182.053059729146 +701000 ekin = 28.092598661006 | erot = 19.107193423995 | epot = -230.4398691701 | etot = -183.240077085099 +702000 ekin = 28.038659655595 | erot = 20.8470907300003 | epot = -231.921720460127 | etot = -183.035970074532 +703000 ekin = 28.1176122670283 | erot = 20.4831386988919 | epot = -233.089326607717 | etot = -184.488575641797 +704000 ekin = 28.6795532382639 | erot = 21.9842156401384 | epot = -233.886659285723 | etot = -183.222890407321 +705000 ekin = 28.4117756447571 | erot = 25.4648529190999 | epot = -234.312539385659 | etot = -180.435910821802 +706000 ekin = 27.4926471672545 | erot = 26.570396574273 | epot = -234.463545747886 | etot = -180.400502006358 +707000 ekin = 26.4290449605895 | erot = 29.8098318595607 | epot = -234.288422874891 | etot = -178.049546054741 +708000 ekin = 26.785682949808 | erot = 26.5168034780305 | epot = -233.599155373867 | etot = -180.296668946029 +709000 ekin = 26.1152543232575 | erot = 25.8699376167037 | epot = -232.62906889387 | etot = -180.643876953909 +710000 ekin = 25.640992098621 | erot = 24.9444607038658 | epot = -231.31659516414 | etot = -180.731142361653 +711000 ekin = 24.8084490562813 | erot = 22.41486490139 | epot = -230.188845489325 | etot = -182.965531531653 +712000 ekin = 24.0206122957558 | erot = 23.3639832553073 | epot = -229.544707677943 | etot = -182.16011212688 +713000 ekin = 23.3232426911543 | erot = 23.9964282538794 | epot = -229.263722517708 | etot = -181.944051572675 +714000 ekin = 23.3805726450359 | erot = 23.0699795298048 | epot = -229.169110187163 | etot = -182.718558012323 +715000 ekin = 22.6342143618995 | erot = 23.6996306944786 | epot = -229.323793869064 | etot = -182.989948812685 +716000 ekin = 22.7503175950267 | erot = 24.6103793866802 | epot = -229.738719755983 | etot = -182.378022774277 +717000 ekin = 22.7487828419965 | erot = 23.3120643428286 | epot = -230.199311355603 | etot = -184.138464170778 +718000 ekin = 23.7440282855966 | erot = 21.6662565298252 | epot = -230.594844861738 | etot = -185.184560046316 +719000 ekin = 23.0053134398269 | erot = 21.1345728705727 | epot = -230.919025277455 | etot = -186.779138967055 +720000 ekin = 22.7927824705925 | erot = 18.6486137418451 | epot = -231.312571080127 | etot = -189.871174867689 +721000 ekin = 22.9406443866908 | erot = 19.8512244181128 | epot = -231.525388298161 | etot = -188.733519493358 +722000 ekin = 22.6168297832631 | erot = 19.1089757310031 | epot = -231.486078548655 | etot = -189.760273034388 +723000 ekin = 23.2145903286558 | erot = 18.4327411531208 | epot = -231.073654493071 | etot = -189.426323011295 +724000 ekin = 23.1941486606142 | erot = 20.1152704224142 | epot = -230.393344877734 | etot = -187.083925794705 +725000 ekin = 23.2117542270878 | erot = 20.0416524857156 | epot = -229.681975652754 | etot = -186.428568939951 +726000 ekin = 22.4943249505552 | erot = 17.6255689470432 | epot = -229.018602806407 | etot = -188.898708908808 +727000 ekin = 23.0134120388946 | erot = 16.0733087173804 | epot = -228.449610641761 | etot = -189.362889885486 +728000 ekin = 23.6002606897018 | erot = 17.3538640496192 | epot = -227.894896906635 | etot = -186.940772167314 +729000 ekin = 23.2666739347333 | erot = 15.9737775925554 | epot = -227.639499131122 | etot = -188.399047603833 +730000 ekin = 23.6369012496368 | erot = 15.0574600338378 | epot = -227.615876852929 | etot = -188.921515569454 +731000 ekin = 24.2843158588705 | erot = 14.7532999805969 | epot = -227.863610813074 | etot = -188.825994973606 +732000 ekin = 24.5920563697733 | erot = 15.441921529354 | epot = -228.208536089551 | etot = -188.174558190424 +733000 ekin = 24.9542143587772 | erot = 16.2528554884185 | epot = -228.886245906842 | etot = -187.679176059646 +734000 ekin = 25.1975745295967 | erot = 17.5309997011736 | epot = -229.874798122519 | etot = -187.146223891749 +735000 ekin = 26.3384002839214 | erot = 20.2147377764707 | epot = -231.034141807835 | etot = -184.481003747443 +736000 ekin = 26.9977201223223 | erot = 21.4312348250696 | epot = -232.517347753316 | etot = -184.088392805924 +737000 ekin = 27.106843703555 | erot = 21.9213211360194 | epot = -233.962863053087 | etot = -184.934698213512 +738000 ekin = 27.0817280355982 | erot = 23.1086627439609 | epot = -235.308416470173 | etot = -185.118025690614 +739000 ekin = 27.7017346367214 | erot = 23.0670600140734 | epot = -236.434348689915 | etot = -185.66555403912 +740000 ekin = 27.414483533319 | erot = 22.8495946003411 | epot = -237.159045352128 | etot = -186.894967218468 +741000 ekin = 27.1254940524986 | erot = 25.2136677791409 | epot = -237.27567454816 | etot = -184.936512716521 +742000 ekin = 26.1007467617893 | erot = 24.3083714669445 | epot = -237.110037846066 | etot = -186.700919617333 +743000 ekin = 25.9661191503059 | erot = 24.9966890539635 | epot = -236.568563108752 | etot = -185.605754904482 +744000 ekin = 25.9610162148347 | erot = 24.0267364726876 | epot = -235.718093082982 | etot = -185.73034039546 +745000 ekin = 25.1903410925453 | erot = 20.0322158938195 | epot = -234.647323333736 | etot = -189.424766347371 +746000 ekin = 24.5549018272587 | erot = 19.5333934287955 | epot = -233.457073304408 | etot = -189.368778048353 +747000 ekin = 24.6969973760579 | erot = 19.684765269497 | epot = -232.388047096093 | etot = -188.006284450538 +748000 ekin = 23.8661147826955 | erot = 18.7566250549712 | epot = -231.325158225068 | etot = -188.702418387402 +749000 ekin = 22.8905662925953 | erot = 17.616297562066 | epot = -230.516546812681 | etot = -190.009682958019 +750000 ekin = 21.7762308247725 | erot = 18.808565539541 | epot = -229.678177029533 | etot = -189.09338066522 +751000 ekin = 21.470435101573 | erot = 19.3561756327847 | epot = -229.009265480618 | etot = -188.18265474626 +752000 ekin = 21.9146908855108 | erot = 21.6932584373869 | epot = -228.339869446873 | etot = -184.731920123975 +753000 ekin = 21.3126722507014 | erot = 19.4830994613168 | epot = -227.826644686117 | etot = -187.030872974099 +754000 ekin = 21.9973420006405 | erot = 18.3087877257647 | epot = -227.734582363023 | etot = -187.428452636618 +755000 ekin = 22.0630883354931 | erot = 17.7232559029141 | epot = -227.901903373361 | etot = -188.115559134954 +756000 ekin = 22.7885108553802 | erot = 18.9466234012732 | epot = -228.388591706589 | etot = -186.653457449935 +757000 ekin = 23.4273630235623 | erot = 19.3375649643952 | epot = -229.062755020945 | etot = -186.297827032987 +758000 ekin = 23.957213137725 | erot = 17.6511752357222 | epot = -229.883345819876 | etot = -188.274957446429 +759000 ekin = 24.8000463898566 | erot = 19.7556788733861 | epot = -230.860841170257 | etot = -186.305115907015 +760000 ekin = 24.3481865433343 | erot = 19.5845017015682 | epot = -231.819085479179 | etot = -187.886397234276 +761000 ekin = 24.7383964493482 | erot = 19.7052128432058 | epot = -232.446954772443 | etot = -188.003345479889 +762000 ekin = 24.7648359199342 | erot = 19.1678127120839 | epot = -232.719408348113 | etot = -188.786759716095 +763000 ekin = 24.6386313272633 | erot = 20.2072282597132 | epot = -232.892027596087 | etot = -188.046168009111 +764000 ekin = 24.535646123958 | erot = 22.5770425253206 | epot = -232.923754633562 | etot = -185.811065984283 +765000 ekin = 23.5513975921745 | erot = 23.8339377954301 | epot = -232.76312879921 | etot = -185.377793411606 +766000 ekin = 23.3033290453631 | erot = 23.9531600538532 | epot = -232.376570600668 | etot = -185.120081501452 +767000 ekin = 23.3690671647366 | erot = 21.8572954539486 | epot = -231.660452995211 | etot = -186.434090376525 +768000 ekin = 23.2846487005283 | erot = 21.3431585578876 | epot = -230.788764884581 | etot = -186.160957626165 +769000 ekin = 22.639077883555 | erot = 22.2121122667711 | epot = -230.121718934275 | etot = -185.270528783949 +770000 ekin = 22.9570384866444 | erot = 20.3561307423381 | epot = -229.677968740405 | etot = -186.364799511423 +771000 ekin = 23.4805185151499 | erot = 19.2296467559715 | epot = -229.218370670653 | etot = -186.508205399532 +772000 ekin = 23.6763149012215 | erot = 18.7804644565625 | epot = -229.197189562088 | etot = -186.740410204304 +773000 ekin = 23.2744828335044 | erot = 18.3799138508661 | epot = -229.294843443837 | etot = -187.640446759466 +774000 ekin = 24.1615203598158 | erot = 18.900317215458 | epot = -229.618073899692 | etot = -186.556236324418 +775000 ekin = 24.5357529676979 | erot = 22.7624377798731 | epot = -230.089626217906 | etot = -182.791435470335 +776000 ekin = 24.5386633146364 | erot = 21.1855266154048 | epot = -230.582204299442 | etot = -184.8580143694 +777000 ekin = 25.2498386289825 | erot = 21.3517051740902 | epot = -231.095135150134 | etot = -184.493591347061 +778000 ekin = 25.1773810922395 | erot = 21.7257078056424 | epot = -231.571689532577 | etot = -184.668600634695 +779000 ekin = 25.0706221380908 | erot = 23.206106433149 | epot = -231.920098805104 | etot = -183.643370233864 +780000 ekin = 25.0073948183737 | erot = 23.7843076919343 | epot = -231.940828129371 | etot = -183.149125619063 +781000 ekin = 25.862328682591 | erot = 20.6147635245773 | epot = -231.660475043653 | etot = -185.183382836484 +782000 ekin = 26.0106396574312 | erot = 18.4785712250649 | epot = -231.228955508185 | etot = -186.739744625689 +783000 ekin = 26.3548094027823 | erot = 20.3847656672935 | epot = -230.847881341015 | etot = -184.108306270939 +784000 ekin = 26.9941621418946 | erot = 20.6658207449783 | epot = -230.342301897166 | etot = -182.682319010294 +785000 ekin = 27.1272259996373 | erot = 20.0337747206907 | epot = -229.609935110564 | etot = -182.448934390236 +786000 ekin = 26.2875323551626 | erot = 21.2032948699837 | epot = -228.871206104526 | etot = -181.380378879379 +787000 ekin = 27.102289880841 | erot = 22.7511634245655 | epot = -228.229695505568 | etot = -178.376242200162 +788000 ekin = 26.9004033303382 | erot = 23.284460905515 | epot = -227.746200253144 | etot = -177.561336017291 +789000 ekin = 26.296015640084 | erot = 23.9396195703878 | epot = -227.4595974325 | etot = -177.223962222028 +790000 ekin = 26.0014289202783 | erot = 26.1183503632237 | epot = -227.52011756713 | etot = -175.400338283628 +791000 ekin = 26.0417552278906 | erot = 24.4511943151671 | epot = -227.865832903974 | etot = -177.372883360917 +792000 ekin = 24.7829875539951 | erot = 25.7161813251446 | epot = -228.337129921754 | etot = -177.837961042614 +793000 ekin = 24.1365737213691 | erot = 26.6815526928053 | epot = -229.030608073319 | etot = -178.212481659145 +794000 ekin = 24.2497409488624 | erot = 27.0890119453063 | epot = -229.824908003136 | etot = -178.486155108968 +795000 ekin = 24.6407890606403 | erot = 27.889646525042 | epot = -230.805274185753 | etot = -178.27483860007 +796000 ekin = 25.3265228383185 | erot = 27.1393608545888 | epot = -231.693076803536 | etot = -179.227193110629 +797000 ekin = 26.6978206545278 | erot = 26.0659091687928 | epot = -232.555084872404 | etot = -179.791355049083 +798000 ekin = 26.3339851949647 | erot = 24.0430202875505 | epot = -233.536000193098 | etot = -183.158994710583 +799000 ekin = 26.9068087522464 | erot = 22.6750790932831 | epot = -234.458642892057 | etot = -184.876755046527 +800000 ekin = 27.1539987641759 | erot = 23.0521331292966 | epot = -235.226285042255 | etot = -185.020153148783 +801000 ekin = 28.1094335983316 | erot = 25.0050175559563 | epot = -235.765403988368 | etot = -182.65095283408 +802000 ekin = 28.2095765951819 | erot = 27.782893768378 | epot = -236.074276063345 | etot = -180.081805699785 +803000 ekin = 27.5705368050616 | erot = 28.8940855937134 | epot = -236.110252388434 | etot = -179.645629989659 +804000 ekin = 28.2157687187553 | erot = 27.74636434354 | epot = -236.079369382529 | etot = -180.117236320234 +805000 ekin = 28.320866013253 | erot = 29.9910811282246 | epot = -235.90913845068 | etot = -177.597191309203 +806000 ekin = 28.1050825504931 | erot = 26.9917671949644 | epot = -235.67969557003 | etot = -180.582845824572 +807000 ekin = 28.9805100536259 | erot = 27.4290452324766 | epot = -235.492989203125 | etot = -179.083433917023 +808000 ekin = 28.6297117732318 | erot = 26.5808708304162 | epot = -235.318064848412 | etot = -180.107482244764 +809000 ekin = 27.6485930588141 | erot = 26.8549775475233 | epot = -234.976046493401 | etot = -180.472475887064 +810000 ekin = 27.3535576125066 | erot = 27.4159280488332 | epot = -234.674224241899 | etot = -179.90473858056 +811000 ekin = 26.8179323011295 | erot = 23.7813000955385 | epot = -234.075151851674 | etot = -183.475919455006 +812000 ekin = 25.4460426056691 | erot = 22.5673797708771 | epot = -233.183000295958 | etot = -185.169577919411 +813000 ekin = 24.6447760709675 | erot = 21.8823489885933 | epot = -232.313502763387 | etot = -185.786377703826 +814000 ekin = 23.5292099931413 | erot = 23.5195364453851 | epot = -231.540928013004 | etot = -184.492181574478 +815000 ekin = 23.2925196788094 | erot = 24.0874833263439 | epot = -231.037162145188 | etot = -183.657159140034 +816000 ekin = 22.5686853714983 | erot = 23.2614654221577 | epot = -230.69420971902 | etot = -184.864058925364 +817000 ekin = 21.8281820071653 | erot = 23.5211267469624 | epot = -230.271049994022 | etot = -184.921741239894 +818000 ekin = 21.2884404725207 | erot = 24.902381419566 | epot = -229.858747495004 | etot = -183.667925602917 +819000 ekin = 21.0872506325458 | erot = 24.5311269568262 | epot = -229.338784368977 | etot = -183.720406779605 +820000 ekin = 20.8955721018969 | erot = 25.3653144031468 | epot = -228.629666907205 | etot = -182.368780402161 +821000 ekin = 21.0405754334193 | erot = 21.6474705949844 | epot = -227.730299016778 | etot = -185.042252988374 +822000 ekin = 20.9721716781629 | erot = 21.5305117214123 | epot = -226.866605601223 | etot = -184.363922201648 +823000 ekin = 21.3134444479004 | erot = 18.9497629221593 | epot = -225.861340505134 | etot = -185.598133135074 +824000 ekin = 20.9747397211228 | erot = 18.6168738131577 | epot = -225.064270159964 | etot = -185.472656625683 +825000 ekin = 21.3904407523305 | erot = 18.7811321199529 | epot = -224.367454518582 | etot = -184.195881646298 +826000 ekin = 21.8928774215356 | erot = 18.0229901458568 | epot = -223.971578653884 | etot = -184.055711086492 +827000 ekin = 22.7137879274166 | erot = 17.003583367025 | epot = -223.925754778761 | etot = -184.208383484319 +828000 ekin = 23.27710684341 | erot = 16.767643058574 | epot = -223.977166786808 | etot = -183.932416884824 +829000 ekin = 22.9248196274624 | erot = 16.7826748876662 | epot = -224.203173005046 | etot = -184.495678489918 +830000 ekin = 23.4067478420881 | erot = 18.7934665997725 | epot = -224.482791288573 | etot = -182.282576846713 +831000 ekin = 23.4821697156405 | erot = 18.2729392007921 | epot = -224.915819953911 | etot = -183.160711037479 +832000 ekin = 23.6777143333438 | erot = 18.2278960830696 | epot = -225.489645423005 | etot = -183.584035006592 +833000 ekin = 23.472191617002 | erot = 18.0493053174397 | epot = -226.176378068975 | etot = -184.654881134533 +834000 ekin = 23.7368728904259 | erot = 18.0164626266613 | epot = -226.92716915948 | etot = -185.173833642392 +835000 ekin = 24.1489739233553 | erot = 18.9188017440221 | epot = -227.647120026384 | etot = -184.579344359006 +836000 ekin = 24.9827825556416 | erot = 19.495588151043 | epot = -228.34763399319 | etot = -183.869263286505 +837000 ekin = 25.256659406949 | erot = 18.944776639966 | epot = -228.876405841141 | etot = -184.674969794226 +838000 ekin = 25.6241774229268 | erot = 18.8091020128683 | epot = -229.371952192415 | etot = -184.938672756619 +839000 ekin = 24.937654890099 | erot = 19.8676941565057 | epot = -229.858542408147 | etot = -185.053193361542 +840000 ekin = 24.4858927113979 | erot = 20.165387717701 | epot = -230.274829908799 | etot = -185.6235494797 +841000 ekin = 25.2649920297918 | erot = 24.2935866726487 | epot = -230.699551533791 | etot = -181.14097283135 +842000 ekin = 25.1332828225798 | erot = 25.2707888267597 | epot = -231.095538575756 | etot = -180.691466926417 +843000 ekin = 25.1733374952435 | erot = 25.9799311513388 | epot = -231.399217706907 | etot = -180.245949060324 +844000 ekin = 25.6427133855964 | erot = 26.078509916794 | epot = -231.550673355361 | etot = -179.82945005297 +845000 ekin = 25.1297698352677 | erot = 24.7021906095904 | epot = -231.460774324866 | etot = -181.628813880008 +846000 ekin = 23.9774924150437 | erot = 26.9234963124405 | epot = -231.260980839143 | etot = -180.359992111659 +847000 ekin = 23.9502284491091 | erot = 25.3996788275484 | epot = -230.920723601702 | etot = -181.570816325044 +848000 ekin = 23.6157182559703 | erot = 24.5551104055363 | epot = -230.306195126828 | etot = -182.135366465322 +849000 ekin = 22.6955823420992 | erot = 25.5456755652408 | epot = -229.458091789959 | etot = -181.216833882618 +850000 ekin = 22.0235173219512 | erot = 26.2022873474972 | epot = -228.638684453437 | etot = -180.412879783989 +851000 ekin = 20.3765133939015 | erot = 25.395296129778 | epot = -227.4038640863 | etot = -181.632054562621 +852000 ekin = 19.712651245867 | erot = 22.1621130679229 | epot = -226.183276861571 | etot = -184.308512547781 +853000 ekin = 19.9928897638392 | erot = 20.0874368006941 | epot = -225.284467563439 | etot = -185.204140998906 +854000 ekin = 19.488290778963 | erot = 19.9220642414495 | epot = -224.827954241878 | etot = -185.417599221465 +855000 ekin = 19.0625095702531 | erot = 23.1790778413437 | epot = -224.708495395363 | etot = -182.466907983767 +856000 ekin = 18.2834869557216 | erot = 23.7444220411258 | epot = -224.914568249835 | etot = -182.886659252988 +857000 ekin = 18.0511175672903 | erot = 23.2575694040762 | epot = -225.28875879225 | etot = -183.980071820884 +858000 ekin = 17.987864866636 | erot = 22.7427618173349 | epot = -225.735338610943 | etot = -185.004711926972 +859000 ekin = 18.1389416018411 | erot = 21.3928666667423 | epot = -226.037392251567 | etot = -186.505583982984 +860000 ekin = 18.6141725361191 | erot = 20.6939972933922 | epot = -226.430306906883 | etot = -187.122137077371 +861000 ekin = 18.401448708528 | erot = 19.0196700230753 | epot = -226.81711834723 | etot = -189.395999615627 +862000 ekin = 19.1545854076427 | erot = 19.6617033547467 | epot = -227.136988769577 | etot = -188.320700007187 +863000 ekin = 19.7210305410548 | erot = 19.0006017481044 | epot = -227.58643743169 | etot = -188.864805142531 +864000 ekin = 20.4150266073574 | erot = 17.4275270266597 | epot = -227.954722358838 | etot = -190.112168724821 +865000 ekin = 19.9419797685448 | erot = 18.4620038343303 | epot = -228.340343063655 | etot = -189.93635946078 +866000 ekin = 20.0439020993958 | erot = 19.7882082077027 | epot = -228.670054548891 | etot = -188.837944241793 +867000 ekin = 20.4021140966254 | erot = 16.6652764682189 | epot = -228.856375548282 | etot = -191.788984983438 +868000 ekin = 20.0497264126648 | erot = 15.1372589940697 | epot = -228.9464789622 | etot = -193.759493555466 +869000 ekin = 20.3294773849231 | erot = 15.3005394579943 | epot = -228.69433960582 | etot = -193.064322762902 +870000 ekin = 21.0889922536593 | erot = 16.6120429683399 | epot = -228.508354500254 | etot = -190.807319278254 +871000 ekin = 21.4383179744103 | erot = 15.7484322870451 | epot = -228.210620038394 | etot = -191.023869776939 +872000 ekin = 20.9086609371529 | erot = 15.1111364530204 | epot = -227.78534180259 | etot = -191.765544412416 +873000 ekin = 20.8153441906834 | erot = 16.5761474970315 | epot = -227.299271762687 | etot = -189.907780074972 +874000 ekin = 20.9430061532593 | erot = 16.1679775988649 | epot = -226.763117412711 | etot = -189.652133660586 +875000 ekin = 20.8032036636137 | erot = 17.5698273129444 | epot = -226.415697698183 | etot = -188.042666721625 +876000 ekin = 21.2280022982517 | erot = 17.9072946891329 | epot = -226.028708918809 | etot = -186.893411931424 +877000 ekin = 20.7314119673013 | erot = 18.8567759065314 | epot = -225.75544933082 | etot = -186.167261456988 +878000 ekin = 19.6914373366095 | erot = 18.0844279043814 | epot = -225.736073224764 | etot = -187.960207983773 +879000 ekin = 19.3380672635332 | erot = 20.3104617632777 | epot = -225.910509841808 | etot = -186.261980814997 +880000 ekin = 20.1253722733107 | erot = 19.6280011404237 | epot = -226.214189456348 | etot = -186.460816042614 +881000 ekin = 20.260952001898 | erot = 21.2130237420557 | epot = -226.552056767178 | etot = -185.078081023224 +882000 ekin = 21.3999865884411 | erot = 20.028991688965 | epot = -226.705011052036 | etot = -185.27603277463 +883000 ekin = 20.9234278576856 | erot = 17.6868960387749 | epot = -226.60324790835 | etot = -187.992924011889 +884000 ekin = 20.2953614821548 | erot = 19.6437828087785 | epot = -226.531387224454 | etot = -186.59224293352 +885000 ekin = 20.0270746296784 | erot = 18.5836278581865 | epot = -226.609255319515 | etot = -187.99855283165 +886000 ekin = 20.5051703060542 | erot = 18.0664735117856 | epot = -226.96051309001 | etot = -188.38886927217 +887000 ekin = 20.6026175595096 | erot = 18.6797072756244 | epot = -227.547206365853 | etot = -188.264881530719 +888000 ekin = 21.2323390050554 | erot = 20.9767236317906 | epot = -228.222699335688 | etot = -186.013636698842 +889000 ekin = 21.8381850979202 | erot = 25.4926747228943 | epot = -229.035049210771 | etot = -181.704189389957 +890000 ekin = 21.4079820277754 | erot = 27.1125219125164 | epot = -229.846306308658 | etot = -181.325802368367 +891000 ekin = 20.7821773337589 | erot = 28.3638087372895 | epot = -230.472553686443 | etot = -181.326567615394 +892000 ekin = 20.9530226613445 | erot = 29.3670280639872 | epot = -230.939235576405 | etot = -180.619184851073 +893000 ekin = 20.7215793854111 | erot = 31.0978810463376 | epot = -231.283574476306 | etot = -179.464114044558 +894000 ekin = 19.8695855128928 | erot = 31.7444008344117 | epot = -231.206530399661 | etot = -179.592544052357 +895000 ekin = 20.4710472102287 | erot = 32.2571471114376 | epot = -230.935329589533 | etot = -178.207135267867 +896000 ekin = 20.0060219077691 | erot = 31.457482996745 | epot = -230.39059212909 | etot = -178.927087224576 +897000 ekin = 19.5877677637713 | erot = 30.8725368660366 | epot = -229.679299884647 | etot = -179.218995254839 +898000 ekin = 19.5649042545347 | erot = 30.6384498007997 | epot = -228.784507947033 | etot = -178.581153891699 +899000 ekin = 19.552835254318 | erot = 29.951844791116 | epot = -227.835835338061 | etot = -178.331155292627 +900000 ekin = 19.2943713466608 | erot = 28.266076937142 | epot = -226.951949904772 | etot = -179.391501620969 +901000 ekin = 18.7114972173853 | erot = 25.779754104773 | epot = -226.031983135348 | etot = -181.54073181319 +902000 ekin = 18.7187531634708 | erot = 21.6824516537499 | epot = -225.333624072524 | etot = -184.932419255303 +903000 ekin = 18.5839455909793 | erot = 21.3627578096897 | epot = -224.798501909831 | etot = -184.851798509162 +904000 ekin = 18.3200785166187 | erot = 21.0384699999409 | epot = -224.517265654088 | etot = -185.158717137528 +905000 ekin = 18.2865838363112 | erot = 22.5880133859383 | epot = -224.539131448644 | etot = -183.664534226394 +906000 ekin = 18.8425722270119 | erot = 21.9502833403246 | epot = -224.826601919796 | etot = -184.03374635246 +907000 ekin = 18.236662353643 | erot = 21.6508700749443 | epot = -225.411854073913 | etot = -185.524321645325 +908000 ekin = 19.0863284801222 | erot = 21.7256265222381 | epot = -225.925114677336 | etot = -185.113159674975 +909000 ekin = 18.6818812816023 | erot = 20.5599381624967 | epot = -226.282894133629 | etot = -187.04107468953 +910000 ekin = 19.0812656136231 | erot = 20.4145332853015 | epot = -226.698405476378 | etot = -187.202606577453 +911000 ekin = 18.9756818734077 | erot = 19.7026952453737 | epot = -227.201366089943 | etot = -188.522988971161 +912000 ekin = 19.4517334786722 | erot = 19.3460897587287 | epot = -227.803131570748 | etot = -189.005308333347 +913000 ekin = 19.487052846439 | erot = 19.4558063021173 | epot = -228.833499323783 | etot = -189.890640175227 +914000 ekin = 20.0013452620764 | erot = 19.8883578065421 | epot = -230.188717691798 | etot = -190.299014623179 +915000 ekin = 20.9190174527208 | erot = 21.5162066495227 | epot = -231.33235656658 | etot = -188.897132464337 +916000 ekin = 21.0408041290695 | erot = 20.6706622893139 | epot = -232.345019966097 | etot = -190.633553547713 +917000 ekin = 21.4182021320957 | erot = 20.3350739399058 | epot = -233.071031631301 | etot = -191.317755559299 +918000 ekin = 22.0971055055586 | erot = 18.9655185938109 | epot = -233.580798555561 | etot = -192.518174456191 +919000 ekin = 22.5486106562676 | erot = 18.3948377546432 | epot = -234.050312577178 | etot = -193.106864166267 +920000 ekin = 23.3254614038352 | erot = 19.5922944610403 | epot = -234.48534712321 | etot = -191.567591258335 +921000 ekin = 23.5452459126828 | erot = 20.5850080381015 | epot = -234.86333152558 | etot = -190.733077574796 +922000 ekin = 23.548927893765 | erot = 21.8847693351997 | epot = -235.159655748814 | etot = -189.72595851985 +923000 ekin = 23.6264800883718 | erot = 24.823701669703 | epot = -235.319615013714 | etot = -186.869433255639 +924000 ekin = 23.4484029162379 | erot = 25.2387940247724 | epot = -235.348442838844 | etot = -186.661245897834 +925000 ekin = 23.7581201931874 | erot = 26.0564388640377 | epot = -235.235791589113 | etot = -185.421232531888 +926000 ekin = 23.2671712311938 | erot = 27.0589269562523 | epot = -234.804321198793 | etot = -184.478223011347 +927000 ekin = 23.0270381962365 | erot = 29.4095030756175 | epot = -234.307939870163 | etot = -181.871398598309 +928000 ekin = 23.140501344179 | erot = 27.0790502179807 | epot = -233.844847745639 | etot = -183.62529618348 +929000 ekin = 22.2734898741118 | erot = 27.0674755071555 | epot = -233.049914186603 | etot = -183.708948805335 +930000 ekin = 21.6339427121745 | erot = 25.2225644782622 | epot = -232.095625490262 | etot = -185.239118299825 +931000 ekin = 20.9327398893734 | erot = 22.3817305427933 | epot = -231.012404519165 | etot = -187.697934086999 +932000 ekin = 20.4822193525442 | erot = 22.9972350477763 | epot = -230.147455250577 | etot = -186.668000850256 +933000 ekin = 19.9660353920888 | erot = 24.4740543358249 | epot = -229.586577553208 | etot = -185.146487825294 +934000 ekin = 19.3969944972964 | erot = 23.9687951023098 | epot = -229.129558438895 | etot = -185.763768839289 +935000 ekin = 18.8183272744565 | erot = 23.494590376579 | epot = -228.829650383225 | etot = -186.516732732189 +936000 ekin = 17.9161255220784 | erot = 26.3097805675523 | epot = -228.725255966952 | etot = -184.499349877321 +937000 ekin = 17.4090072925044 | erot = 28.2846119714553 | epot = -228.595685952083 | etot = -182.902066688124 +938000 ekin = 17.7095687249429 | erot = 28.4339381503916 | epot = -228.52964518166 | etot = -182.386138306326 +939000 ekin = 17.5520408874173 | erot = 27.0941576154426 | epot = -228.469555611768 | etot = -183.823357108909 +940000 ekin = 17.1798814813059 | erot = 25.8182574439337 | epot = -228.458369765694 | etot = -185.460230840454 +941000 ekin = 18.3127771365279 | erot = 26.1340829522924 | epot = -228.605257427977 | etot = -184.158397339157 +942000 ekin = 18.4394261942677 | erot = 25.2374530821303 | epot = -228.698077294464 | etot = -185.021198018066 +943000 ekin = 18.2926042504087 | erot = 25.6259778525084 | epot = -228.714835650707 | etot = -184.796253547789 +944000 ekin = 18.1985428862211 | erot = 27.2944037574074 | epot = -228.856509809853 | etot = -183.363563166225 +945000 ekin = 18.5074415121775 | erot = 27.6142744599881 | epot = -229.209548154119 | etot = -183.087832181953 +946000 ekin = 19.2233115923275 | erot = 29.6826055408939 | epot = -229.700854946272 | etot = -180.79493781305 +947000 ekin = 19.2209049259883 | erot = 28.9510045058796 | epot = -230.298982034344 | etot = -182.127072602476 +948000 ekin = 19.7441291687864 | erot = 26.2906426684946 | epot = -230.779259933587 | etot = -184.744488096306 +949000 ekin = 19.4506543919674 | erot = 26.8808216821455 | epot = -231.059979079511 | etot = -184.728503005398 +950000 ekin = 20.1645638300332 | erot = 25.6765899295848 | epot = -231.255749555474 | etot = -185.414595795856 +951000 ekin = 20.6156032604793 | erot = 23.3780963018669 | epot = -231.363279926649 | etot = -187.369580364303 +952000 ekin = 20.397762898021 | erot = 21.9317814265749 | epot = -231.413145962119 | etot = -189.083601637523 +953000 ekin = 21.0736084801864 | erot = 21.1438497831439 | epot = -231.535497877041 | etot = -189.318039613711 +954000 ekin = 22.2970457335312 | erot = 21.8052778907762 | epot = -231.61117831621 | etot = -187.508854691902 +955000 ekin = 22.119368227684 | erot = 23.2345496019292 | epot = -231.828383029989 | etot = -186.474465200376 +956000 ekin = 21.4925632863079 | erot = 21.4930515028271 | epot = -232.064300377829 | etot = -189.078685588694 +957000 ekin = 20.8333682688634 | erot = 22.8032486196631 | epot = -232.190793202397 | etot = -188.554176313871 +958000 ekin = 19.8501740638794 | erot = 24.4089530073582 | epot = -232.249982663747 | etot = -187.990855592509 +959000 ekin = 19.2680019449165 | erot = 25.5054723395896 | epot = -232.152549289162 | etot = -187.379075004656 +960000 ekin = 19.7794915155661 | erot = 24.9916198272161 | epot = -231.918033034319 | etot = -187.146921691537 +961000 ekin = 19.2751025937535 | erot = 25.8738975860354 | epot = -231.741716385163 | etot = -186.592716205374 +962000 ekin = 19.5337863893408 | erot = 24.9356255276758 | epot = -231.55739577143 | etot = -187.087983854414 +963000 ekin = 18.9999723551409 | erot = 25.6087844134591 | epot = -231.447506108069 | etot = -186.838749339469 +964000 ekin = 18.8752847703513 | erot = 24.9133910089691 | epot = -231.338447218817 | etot = -187.549771439496 +965000 ekin = 19.291184662028 | erot = 26.9200173912746 | epot = -231.200004911496 | etot = -184.988802858193 +966000 ekin = 19.9923055028309 | erot = 23.6358047261547 | epot = -231.075767261895 | etot = -187.44765703291 +967000 ekin = 20.7057273743393 | erot = 22.5792578588179 | epot = -230.879832297065 | etot = -187.594847063908 +968000 ekin = 20.9571086143562 | erot = 20.068819571795 | epot = -230.940571243941 | etot = -189.914643057789 +969000 ekin = 21.1817427297271 | erot = 21.825570412089 | epot = -231.039838752312 | etot = -188.032525610496 +970000 ekin = 21.6764110888425 | erot = 18.6641228269477 | epot = -231.330833358017 | etot = -190.990299442226 +971000 ekin = 21.6293984081523 | erot = 20.4985343496002 | epot = -231.743853106541 | etot = -189.615920348789 +972000 ekin = 21.8321017334667 | erot = 24.1203627051505 | epot = -232.392520631785 | etot = -186.440056193167 +973000 ekin = 22.2085815332021 | erot = 23.693087815175 | epot = -232.912739470324 | etot = -187.011070121947 +974000 ekin = 23.847360088775 | erot = 24.6762793762862 | epot = -233.368044095902 | etot = -184.844404630841 +975000 ekin = 23.8772760481354 | erot = 23.8186315371493 | epot = -233.675813480515 | etot = -185.979905895231 +976000 ekin = 24.8508847684197 | erot = 25.4916104671426 | epot = -233.730386974331 | etot = -183.387891738769 +977000 ekin = 25.503947524416 | erot = 25.977795351237 | epot = -233.493574624629 | etot = -182.011831748976 +978000 ekin = 25.1301492488327 | erot = 23.6629990089568 | epot = -232.903591402815 | etot = -184.110443145025 +979000 ekin = 24.5159482950054 | erot = 23.0268756855837 | epot = -231.985954800605 | etot = -184.443130820016 +980000 ekin = 24.3566813412311 | erot = 22.1670075667718 | epot = -230.990647999228 | etot = -184.466959091225 +981000 ekin = 23.9671984077651 | erot = 21.1028376661039 | epot = -230.100691904619 | etot = -185.03065583075 +982000 ekin = 24.2014904181518 | erot = 21.766454128543 | epot = -229.357805757613 | etot = -183.389861210918 +983000 ekin = 24.7761393638494 | erot = 21.5867990158502 | epot = -228.528183005968 | etot = -182.165244626269 +984000 ekin = 24.762354593527 | erot = 20.3394309281687 | epot = -227.693626881489 | etot = -182.591841359793 +985000 ekin = 23.1046341904546 | erot = 20.4859555093025 | epot = -226.832364952595 | etot = -183.241775252838 +986000 ekin = 22.9917171657182 | erot = 19.6850542240413 | epot = -225.931729672514 | etot = -183.254958282755 +987000 ekin = 23.0807717247555 | erot = 18.7933780253197 | epot = -225.294914737568 | etot = -183.420764987493 +988000 ekin = 23.4666498858033 | erot = 18.3944401818207 | epot = -224.462201121502 | etot = -182.601111053878 +989000 ekin = 22.8294990773184 | erot = 18.3438283695259 | epot = -223.609265715967 | etot = -182.435938269123 +990000 ekin = 22.7066871299428 | erot = 18.5469186746782 | epot = -222.854303271458 | etot = -181.600697466837 +991000 ekin = 22.1383192479068 | erot = 18.4323256035066 | epot = -222.260388874341 | etot = -181.689744022928 +992000 ekin = 21.6825567231224 | erot = 17.8750037490483 | epot = -221.638206330132 | etot = -182.080645857962 +993000 ekin = 21.6468556176261 | erot = 19.5312645063955 | epot = -221.115778704445 | etot = -179.937658580423 +994000 ekin = 21.4467710605119 | erot = 22.8410951796741 | epot = -220.729552539755 | etot = -176.441686299569 +995000 ekin = 22.4071907674418 | erot = 20.5892070380571 | epot = -220.394740391854 | etot = -177.398342586355 +996000 ekin = 22.1528083326795 | erot = 20.104343598086 | epot = -220.236106067073 | etot = -177.978954136307 +997000 ekin = 21.4854485286746 | erot = 19.7617644517094 | epot = -220.302222594169 | etot = -179.055009613785 +998000 ekin = 22.1449863079611 | erot = 20.4384133517957 | epot = -220.780253661163 | etot = -178.196854001406 +999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 +1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 + 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 +Loop time of 51.9408 on 1 procs for 1000000 steps with 26 atoms + +Performance: 28.378 ns/day, 0.846 hours/ns, 19252.681 timesteps/s, 500.570 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 44.649 | 44.649 | 44.649 | 0.0 | 85.96 +Bond | 1.2217 | 1.2217 | 1.2217 | 0.0 | 2.35 +Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 0.02 +Comm | 0.31411 | 0.31411 | 0.31411 | 0.0 | 0.60 +Output | 0.2259 | 0.2259 | 0.2259 | 0.0 | 0.43 +Modify | 5.2451 | 5.2451 | 5.2451 | 0.0 | 10.10 +Other | | 0.2734 | | | 0.53 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301 ave 301 max 301 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:51 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 new file mode 100644 index 0000000000..14e1c35e27 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 23.3890953137706 | erot = 19.6410994523669 | epot = -223.453852955672 | etot = -180.423658189535 +2000 ekin = 23.1636407259802 | erot = 21.3625588607293 | epot = -224.083184468805 | etot = -179.556984882096 +3000 ekin = 23.2806646382535 | erot = 22.5430917602388 | epot = -224.768803309422 | etot = -178.945046910929 +4000 ekin = 23.9982606831172 | erot = 23.3468002016785 | epot = -225.369139455231 | etot = -178.024078570435 +5000 ekin = 24.165831446691 | erot = 24.309309123119 | epot = -225.647777921139 | etot = -177.172637351329 +6000 ekin = 24.6463592700502 | erot = 24.0743926173796 | epot = -225.506791813463 | etot = -176.786039926033 +7000 ekin = 24.3535569942788 | erot = 23.7545459891526 | epot = -225.024405145301 | etot = -176.91630216187 +8000 ekin = 24.1086868814849 | erot = 22.0830265599649 | epot = -224.271997801092 | etot = -178.080284359642 +9000 ekin = 23.6657562363458 | erot = 23.1988592381777 | epot = -223.434572814547 | etot = -176.569957340023 +10000 ekin = 24.3232494642814 | erot = 24.4646190421148 | epot = -222.599352113837 | etot = -173.811483607441 +11000 ekin = 23.5151408185546 | erot = 24.7247948775442 | epot = -221.829445800186 | etot = -173.589510104087 +12000 ekin = 23.1685925031279 | erot = 24.5168702274895 | epot = -221.283446631497 | etot = -173.597983900879 +13000 ekin = 22.5542770265459 | erot = 23.5479562044803 | epot = -220.966648997482 | etot = -174.864415766456 +14000 ekin = 22.1812934517937 | erot = 22.8843950945786 | epot = -220.909390045146 | etot = -175.843701498774 +15000 ekin = 21.6910740763736 | erot = 20.1250177447006 | epot = -221.050686326242 | etot = -179.234594505167 +16000 ekin = 22.4093549284696 | erot = 20.736944453168 | epot = -221.640495388654 | etot = -178.494196007016 +17000 ekin = 22.679935542291 | erot = 20.1401904659941 | epot = -222.539917467256 | etot = -179.71979145897 +18000 ekin = 22.7533504972992 | erot = 22.7880003534203 | epot = -223.497938845177 | etot = -177.956587994457 +19000 ekin = 22.6910824257598 | erot = 22.6775801630857 | epot = -224.397974314829 | etot = -179.029311725984 +20000 ekin = 22.4764122530343 | erot = 23.7180217709408 | epot = -225.277618576532 | etot = -179.083184552557 +21000 ekin = 22.3910995469036 | erot = 23.2739103814922 | epot = -226.054371546779 | etot = -180.389361618383 +22000 ekin = 22.7568179157572 | erot = 22.0747817368078 | epot = -226.677846442693 | etot = -181.846246790128 +23000 ekin = 23.0388332875658 | erot = 21.0371096765612 | epot = -226.873115293642 | etot = -182.797172329515 +24000 ekin = 22.9280961752663 | erot = 20.7369981826367 | epot = -226.863624686001 | etot = -183.198530328098 +25000 ekin = 23.1552675069494 | erot = 22.7089539602996 | epot = -226.603802406831 | etot = -180.739580939582 +26000 ekin = 23.1603034696877 | erot = 24.1226336440568 | epot = -226.15389780062 | etot = -178.870960686875 +27000 ekin = 22.8639956982148 | erot = 24.9308927260679 | epot = -225.734799028865 | etot = -177.939910604582 +28000 ekin = 22.8686406093792 | erot = 24.6702817199638 | epot = -225.404399605183 | etot = -177.865477275841 +29000 ekin = 22.7329708724114 | erot = 24.8206803603672 | epot = -225.288544762221 | etot = -177.734893529442 +30000 ekin = 23.2224697595134 | erot = 24.1186993911772 | epot = -225.281641810783 | etot = -177.940472660093 +31000 ekin = 23.2116217901824 | erot = 21.2110758669747 | epot = -225.379848736762 | etot = -180.957151079605 +32000 ekin = 22.6705345674289 | erot = 21.1222567836579 | epot = -225.626990597972 | etot = -181.834199246885 +33000 ekin = 22.5742554775595 | erot = 23.8115179286177 | epot = -226.196557922731 | etot = -179.810784516554 +34000 ekin = 22.4811628913946 | erot = 23.1703307206031 | epot = -227.132725939902 | etot = -181.481232327904 +35000 ekin = 22.1305128996843 | erot = 21.7768358380573 | epot = -228.241546350004 | etot = -184.334197612262 +36000 ekin = 22.3064371288266 | erot = 23.6090073902907 | epot = -229.291792709837 | etot = -183.37634819072 +37000 ekin = 22.7954030625747 | erot = 26.5244949994173 | epot = -230.44896109423 | etot = -181.129063032238 +38000 ekin = 22.021936313581 | erot = 28.7809192800672 | epot = -231.527472091849 | etot = -180.724616498201 +39000 ekin = 21.4311061995551 | erot = 30.0076463982257 | epot = -232.292567603581 | etot = -180.8538150058 +40000 ekin = 22.1961102532617 | erot = 28.4384036307401 | epot = -232.768624821777 | etot = -182.134110937775 +41000 ekin = 22.1632663233095 | erot = 27.8241627319402 | epot = -232.914504546317 | etot = -182.927075491067 +42000 ekin = 21.1410868775786 | erot = 26.870218141795 | epot = -232.876921131849 | etot = -184.865616112475 +43000 ekin = 21.3077823999456 | erot = 29.4997981842649 | epot = -232.609490543326 | etot = -181.801909959116 +44000 ekin = 21.0347661835417 | erot = 30.6694367820553 | epot = -232.102541009681 | etot = -180.398338044084 +45000 ekin = 20.0324931780768 | erot = 31.6373084224142 | epot = -231.359075571458 | etot = -179.689273970967 +46000 ekin = 19.8601076626959 | erot = 27.6516450222689 | epot = -230.481472443215 | etot = -182.96971975825 +47000 ekin = 19.9409510348244 | erot = 24.2746077209965 | epot = -229.669745177728 | etot = -185.454186421907 +48000 ekin = 20.2692406564663 | erot = 24.1549347770059 | epot = -228.892944669037 | etot = -184.468769235565 +49000 ekin = 19.7308285932956 | erot = 25.0778897556889 | epot = -228.04425642055 | etot = -183.235538071566 +50000 ekin = 19.5156647106263 | erot = 22.9395420283448 | epot = -227.011157830413 | etot = -184.555951091442 +51000 ekin = 19.6024948282074 | erot = 24.0313890926859 | epot = -226.023373255268 | etot = -182.389489334375 +52000 ekin = 19.8286591378852 | erot = 22.0208354730768 | epot = -225.032119343055 | etot = -183.182624732093 +53000 ekin = 19.3575981919063 | erot = 22.7897166177213 | epot = -224.158699287711 | etot = -182.011384478083 +54000 ekin = 19.597311059818 | erot = 23.0278186836853 | epot = -223.146432587169 | etot = -180.521302843666 +55000 ekin = 19.3207453743081 | erot = 22.0468752508626 | epot = -222.056416747158 | etot = -180.688796121987 +56000 ekin = 18.9770983953914 | erot = 20.6896918925267 | epot = -221.097322814135 | etot = -181.430532526217 +57000 ekin = 19.2291543150894 | erot = 18.2138179116051 | epot = -220.326696880738 | etot = -182.883724654043 +58000 ekin = 19.7989002082911 | erot = 17.8570481045562 | epot = -219.66066516308 | etot = -182.004716850233 +59000 ekin = 20.1354893580566 | erot = 18.0275449356124 | epot = -219.109861890285 | etot = -180.946827596616 +60000 ekin = 20.1400165937336 | erot = 16.7164726976129 | epot = -218.497904222289 | etot = -181.641414930942 +61000 ekin = 20.4228706753348 | erot = 15.3375065644544 | epot = -217.960810097484 | etot = -182.200432857695 +62000 ekin = 20.1686520767929 | erot = 14.8244535971852 | epot = -217.555103496147 | etot = -182.561997822169 +63000 ekin = 19.311066891783 | erot = 16.0064319386931 | epot = -217.355843552053 | etot = -182.038344721576 +64000 ekin = 18.6500742611855 | erot = 16.7733280191606 | epot = -217.424263371911 | etot = -182.000861091564 +65000 ekin = 18.4635153424261 | erot = 17.7526461844363 | epot = -217.607200736113 | etot = -181.391039209251 +66000 ekin = 18.0355770665484 | erot = 17.7854478795887 | epot = -217.893635735966 | etot = -182.072610789828 +67000 ekin = 18.7683164596081 | erot = 19.080252052141 | epot = -218.398035038712 | etot = -180.549466526963 +68000 ekin = 19.5633237463074 | erot = 19.5360521825708 | epot = -219.279673886377 | etot = -180.180297957499 +69000 ekin = 20.2188862219853 | erot = 20.833043152936 | epot = -220.282200151711 | etot = -179.23027077679 +70000 ekin = 20.9970230548361 | erot = 19.0573782912758 | epot = -221.465010968187 | etot = -181.410609622075 +71000 ekin = 22.2151160410886 | erot = 18.5722600954372 | epot = -222.617922299482 | etot = -181.830546162956 +72000 ekin = 23.0812082679138 | erot = 20.9554395379592 | epot = -224.077548221027 | etot = -180.040900415154 +73000 ekin = 24.1112874481562 | erot = 21.3307333887604 | epot = -225.657040151954 | etot = -180.215019315038 +74000 ekin = 25.1420377195353 | erot = 21.9350931527228 | epot = -226.775976258114 | etot = -179.698845385856 +75000 ekin = 25.4905080277013 | erot = 20.8716474966583 | epot = -227.44994158467 | etot = -181.087786060311 +76000 ekin = 26.1889777417351 | erot = 18.9373050893096 | epot = -227.905073960386 | etot = -182.778791129342 +77000 ekin = 26.6309013716286 | erot = 19.5714794491311 | epot = -228.081005377953 | etot = -181.878624557193 +78000 ekin = 27.3057147200393 | erot = 19.5248231586005 | epot = -228.040153322525 | etot = -181.209615443886 +79000 ekin = 28.2640662888057 | erot = 20.2680283946488 | epot = -227.894218120703 | etot = -179.362123437249 +80000 ekin = 28.8799414765843 | erot = 21.2755780503219 | epot = -227.426549194774 | etot = -177.271029667868 +81000 ekin = 28.0858484625652 | erot = 21.7656751298647 | epot = -226.837288216447 | etot = -176.985764624017 +82000 ekin = 27.5576739603813 | erot = 21.5235335244366 | epot = -226.257098694314 | etot = -177.175891209496 +83000 ekin = 27.0556891289388 | erot = 22.6329456874458 | epot = -225.705589513145 | etot = -176.01695469676 +84000 ekin = 26.940061932639 | erot = 22.4076039984471 | epot = -225.381193301861 | etot = -176.033527370774 +85000 ekin = 26.525652465447 | erot = 24.4523763465308 | epot = -225.328349372335 | etot = -174.350320560357 +86000 ekin = 26.2488146649899 | erot = 24.9404486230819 | epot = -225.600551034373 | etot = -174.411287746301 +87000 ekin = 25.8921444638997 | erot = 23.8549898140682 | epot = -225.944879311363 | etot = -176.197745033396 +88000 ekin = 26.2103045690956 | erot = 23.1783147432123 | epot = -226.027774274625 | etot = -176.639154962317 +89000 ekin = 25.9835312219869 | erot = 24.2571523005165 | epot = -225.843728416076 | etot = -175.603044893573 +90000 ekin = 25.0784166533943 | erot = 23.6606895366222 | epot = -225.518913230511 | etot = -176.779807040494 +91000 ekin = 25.1550989963772 | erot = 24.611658714882 | epot = -225.044629759836 | etot = -175.277872048577 +92000 ekin = 24.6322805735348 | erot = 23.0482358024938 | epot = -224.419349930751 | etot = -176.738833554722 +93000 ekin = 24.180459234874 | erot = 20.7592927466895 | epot = -223.586212452689 | etot = -178.646460471126 +94000 ekin = 22.9793960468067 | erot = 20.9605947384726 | epot = -222.799813856714 | etot = -178.859823071435 +95000 ekin = 22.0929244299446 | erot = 22.3265647171473 | epot = -222.029129765178 | etot = -177.609640618086 +96000 ekin = 21.7264489643602 | erot = 21.1719809671405 | epot = -221.221631774717 | etot = -178.323201843216 +97000 ekin = 21.4220036658247 | erot = 21.3543994979149 | epot = -220.52548534737 | etot = -177.74908218363 +98000 ekin = 20.0618032599352 | erot = 22.5876428184093 | epot = -219.923872605452 | etot = -177.274426527108 +99000 ekin = 19.3288174724157 | erot = 23.7511671518151 | epot = -219.367088850842 | etot = -176.287104226611 +100000 ekin = 18.4832594748416 | erot = 23.1505163286733 | epot = -218.93835041027 | etot = -177.304574606755 +101000 ekin = 18.2036045057376 | erot = 23.4110434093513 | epot = -218.810174271335 | etot = -177.195526356247 +102000 ekin = 19.1822681980068 | erot = 24.5380584864956 | epot = -219.20692211123 | etot = -175.486595426727 +103000 ekin = 19.6432797836894 | erot = 24.6590917201035 | epot = -219.897839906815 | etot = -175.595468403022 +104000 ekin = 20.1705942940374 | erot = 24.5511248426482 | epot = -220.691524456858 | etot = -175.969805320173 +105000 ekin = 20.4521236023122 | erot = 24.9947804545851 | epot = -221.484673188626 | etot = -176.037769131728 +106000 ekin = 20.2290985098953 | erot = 27.3725689281464 | epot = -222.355241194015 | etot = -174.753573755973 +107000 ekin = 20.8434847834034 | erot = 26.3604100874063 | epot = -223.150037642897 | etot = -175.946142772087 +108000 ekin = 21.412418363854 | erot = 28.2162878060305 | epot = -223.460424862129 | etot = -173.831718692244 +109000 ekin = 21.4548274110363 | erot = 30.3230159735583 | epot = -223.240254565236 | etot = -171.462411180641 +110000 ekin = 21.0213729404218 | erot = 29.3710550207835 | epot = -222.579286542226 | etot = -172.186858581021 +111000 ekin = 20.9967841720846 | erot = 26.7618200853704 | epot = -221.876250793147 | etot = -174.117646535692 +112000 ekin = 21.7067956747879 | erot = 24.9536304481639 | epot = -221.394505355036 | etot = -174.734079232084 +113000 ekin = 21.4580535818318 | erot = 22.7691051824902 | epot = -221.519820597203 | etot = -177.292661832881 +114000 ekin = 22.2538283177252 | erot = 22.1731381215523 | epot = -221.687750534437 | etot = -177.260784095159 +115000 ekin = 22.7396594344901 | erot = 20.8608644375928 | epot = -222.152243091207 | etot = -178.551719219124 +116000 ekin = 24.1978150545115 | erot = 21.3688456685818 | epot = -222.980866690549 | etot = -177.414205967455 +117000 ekin = 25.4933258533643 | erot = 22.6030027739669 | epot = -224.127289238825 | etot = -176.030960611493 +118000 ekin = 26.5632696276086 | erot = 22.5348729995318 | epot = -225.275605356332 | etot = -176.177462729191 +119000 ekin = 27.3565904118111 | erot = 23.0690511978526 | epot = -226.447636503629 | etot = -176.021994893965 +120000 ekin = 29.3515149477993 | erot = 22.9538643517138 | epot = -227.384133540075 | etot = -175.078754240562 +121000 ekin = 30.5981861627602 | erot = 24.0718786854702 | epot = -228.0863722092 | etot = -173.416307360969 +122000 ekin = 30.8337076451186 | erot = 21.5728983486705 | epot = -228.574513811433 | etot = -176.167907817644 +123000 ekin = 31.5034781314849 | erot = 24.7369743163131 | epot = -228.825132694326 | etot = -172.584680246528 +124000 ekin = 32.5012268554423 | erot = 22.3540490361114 | epot = -229.031726697549 | etot = -174.176450805995 +125000 ekin = 32.7837623568763 | erot = 21.6390695988794 | epot = -229.355357070393 | etot = -174.932525114638 +126000 ekin = 34.6524233539235 | erot = 20.8886638576163 | epot = -229.754016136603 | etot = -174.212928925063 +127000 ekin = 34.0859583483566 | erot = 20.87571356796 | epot = -230.186745529299 | etot = -175.225073612982 +128000 ekin = 33.3654002002854 | erot = 17.8696662885262 | epot = -230.452008826877 | etot = -179.216942338065 +129000 ekin = 32.879700171019 | erot = 20.1227819588362 | epot = -230.66738519366 | etot = -177.664903063805 +130000 ekin = 32.5779755655807 | erot = 22.5079760785794 | epot = -230.755161253226 | etot = -175.669209609066 +131000 ekin = 32.0009253066221 | erot = 23.4002695617563 | epot = -230.587415910688 | etot = -175.186221042309 +132000 ekin = 30.6104507658518 | erot = 23.2152891369288 | epot = -230.187009153994 | etot = -176.361269251214 +133000 ekin = 30.0801055500021 | erot = 24.89872490236 | epot = -229.502463574013 | etot = -174.523633121651 +134000 ekin = 29.5703478432003 | erot = 25.5419443422135 | epot = -228.376328698803 | etot = -173.264036513389 +135000 ekin = 27.8494638285662 | erot = 22.1463271581356 | epot = -226.796614760718 | etot = -176.800823774016 +136000 ekin = 26.7413064146633 | erot = 24.9789465866713 | epot = -225.063840059921 | etot = -173.343587058586 +137000 ekin = 25.6957193105053 | erot = 20.7412156523377 | epot = -223.397630735845 | etot = -176.960695773002 +138000 ekin = 23.6295036307194 | erot = 22.156062146465 | epot = -221.790362287186 | etot = -176.004796510002 +139000 ekin = 21.3906159765428 | erot = 21.7146099871639 | epot = -220.250844850201 | etot = -177.145618886495 +140000 ekin = 20.4985795938428 | erot = 20.8528672558468 | epot = -218.909318457139 | etot = -177.557871607449 +141000 ekin = 20.0359949166403 | erot = 21.2802479225099 | epot = -217.577251694951 | etot = -176.261008855801 +142000 ekin = 18.9631892259955 | erot = 19.8482921778254 | epot = -216.554661187853 | etot = -177.743179784032 +143000 ekin = 18.9783976628076 | erot = 21.2354711831475 | epot = -215.943444643249 | etot = -175.729575797294 +144000 ekin = 18.3622731665631 | erot = 20.8806330220523 | epot = -215.526530561429 | etot = -176.283624372814 +145000 ekin = 18.3633778590725 | erot = 20.9808337178454 | epot = -215.141180064732 | etot = -175.796968487814 +146000 ekin = 18.0030641174453 | erot = 20.1144458830263 | epot = -215.132079230415 | etot = -177.014569229944 +147000 ekin = 18.1301824506837 | erot = 20.0682713533626 | epot = -215.558128457865 | etot = -177.359674653818 +148000 ekin = 18.7692583084233 | erot = 18.7526905862527 | epot = -216.118789082644 | etot = -178.596840187968 +149000 ekin = 18.9701199796348 | erot = 21.3459169858944 | epot = -216.705869035682 | etot = -176.389832070152 +150000 ekin = 19.1460230366766 | erot = 22.9728862104556 | epot = -217.097167008501 | etot = -174.978257761369 +151000 ekin = 19.9232401081762 | erot = 20.8260224389232 | epot = -217.485240320698 | etot = -176.735977773599 +152000 ekin = 20.1824516077178 | erot = 20.0237977742153 | epot = -217.959645068293 | etot = -177.75339568636 +153000 ekin = 21.0207460333017 | erot = 21.268492565156 | epot = -218.612718008189 | etot = -176.323479409731 +154000 ekin = 22.534961994461 | erot = 20.9919099903807 | epot = -219.177409254363 | etot = -175.650537269521 +155000 ekin = 22.8618213684381 | erot = 19.5692643142745 | epot = -219.570021303563 | etot = -177.138935620851 +156000 ekin = 23.1051643701801 | erot = 16.4296764652247 | epot = -219.703156446911 | etot = -180.168315611506 +157000 ekin = 23.2429556198953 | erot = 18.0924487652884 | epot = -219.692327251345 | etot = -178.356922866161 +158000 ekin = 23.0355467188289 | erot = 18.2828932149397 | epot = -219.48465834254 | etot = -178.166218408772 +159000 ekin = 23.1050695121227 | erot = 16.2275027241546 | epot = -219.231547257504 | etot = -179.898975021227 +160000 ekin = 22.7521851912413 | erot = 16.6417481664669 | epot = -219.073812974093 | etot = -179.679879616385 +161000 ekin = 23.2701284387811 | erot = 17.0428745048628 | epot = -218.662884465419 | etot = -178.349881521775 +162000 ekin = 23.4520460412958 | erot = 19.2723698795182 | epot = -218.246057424873 | etot = -175.521641504059 +163000 ekin = 23.689441669341 | erot = 16.1416805717479 | epot = -218.038571722494 | etot = -178.207449481405 +164000 ekin = 23.3619421025109 | erot = 18.22708784978 | epot = -218.093772102733 | etot = -176.504742150442 +165000 ekin = 23.8064702087761 | erot = 19.6627695131554 | epot = -218.432017549968 | etot = -174.962777828037 +166000 ekin = 24.0139008081603 | erot = 20.0731418226024 | epot = -219.005861365541 | etot = -174.918818734778 +167000 ekin = 24.0624950654638 | erot = 20.9748981844942 | epot = -219.683607499488 | etot = -174.64621424953 +168000 ekin = 23.9376600547935 | erot = 20.1285243447132 | epot = -220.420457921599 | etot = -176.354273522093 +169000 ekin = 23.5298927322548 | erot = 20.2068282573737 | epot = -221.313567545343 | etot = -177.576846555714 +170000 ekin = 23.7768907445282 | erot = 21.2771123646888 | epot = -222.337207228985 | etot = -177.283204119768 +171000 ekin = 24.1370595671943 | erot = 23.097407978718 | epot = -223.5506470736 | etot = -176.316179527688 +172000 ekin = 24.4668786543479 | erot = 25.3209673144829 | epot = -224.697775116656 | etot = -174.909929147825 +173000 ekin = 24.6123421907483 | erot = 25.55710330111 | epot = -225.927114756503 | etot = -175.757669264645 +174000 ekin = 24.1184603587473 | erot = 26.344734075088 | epot = -227.192870039681 | etot = -176.729675605846 +175000 ekin = 24.6198790665726 | erot = 26.2179225737243 | epot = -228.430613666214 | etot = -177.592812025917 +176000 ekin = 24.6885745323025 | erot = 25.3760086033795 | epot = -229.590489142521 | etot = -179.525906006839 +177000 ekin = 25.8487289680921 | erot = 27.3473459150405 | epot = -230.512099208118 | etot = -177.316024324985 +178000 ekin = 25.7936599135358 | erot = 26.8557059905942 | epot = -231.146460411413 | etot = -178.497094507283 +179000 ekin = 26.1888961667669 | erot = 29.1002089068839 | epot = -231.411675557269 | etot = -176.122570483618 +180000 ekin = 26.0135600090731 | erot = 27.5817576880658 | epot = -231.273797896987 | etot = -177.678480199848 +181000 ekin = 26.2264624864677 | erot = 25.4290614265803 | epot = -230.913442560937 | etot = -179.257918647889 +182000 ekin = 26.1398552438982 | erot = 24.0809599689769 | epot = -230.511696027826 | etot = -180.290880814951 +183000 ekin = 26.1556145401761 | erot = 24.0766924985731 | epot = -229.818266971064 | etot = -179.585959932315 +184000 ekin = 27.3086871074633 | erot = 24.4288359228746 | epot = -228.839517782805 | etot = -177.101994752467 +185000 ekin = 27.4898787585441 | erot = 24.7938482452323 | epot = -227.666559851805 | etot = -175.382832848029 +186000 ekin = 27.3328782862148 | erot = 22.6658429472471 | epot = -226.350890551421 | etot = -176.352169317959 +187000 ekin = 26.7948174814632 | erot = 22.6470038181953 | epot = -225.081289232844 | etot = -175.639467933186 +188000 ekin = 27.8723845439341 | erot = 23.5234220005291 | epot = -223.908358510605 | etot = -172.512551966142 +189000 ekin = 28.1601880311353 | erot = 23.7261081823951 | epot = -222.800556775815 | etot = -170.914260562285 +190000 ekin = 28.0281791381836 | erot = 22.4495336007974 | epot = -221.746357664621 | etot = -171.26864492564 +191000 ekin = 28.3968994364094 | erot = 24.5513031073085 | epot = -220.887175628872 | etot = -167.938973085154 +192000 ekin = 27.7855852746761 | erot = 25.7678221031458 | epot = -220.147377425492 | etot = -166.59397004767 +193000 ekin = 27.0653969351198 | erot = 26.0797976416142 | epot = -219.448938305435 | etot = -166.303743728701 +194000 ekin = 26.591886956892 | erot = 27.2559987926336 | epot = -218.866818380032 | etot = -165.018932630506 +195000 ekin = 25.3875760139297 | erot = 30.4658402325932 | epot = -218.624921486327 | etot = -162.771505239804 +196000 ekin = 25.2698426080245 | erot = 29.5251795522301 | epot = -218.561614102179 | etot = -163.766591941925 +197000 ekin = 24.2903229144824 | erot = 31.8288244412473 | epot = -218.729796870422 | etot = -162.610649514693 +198000 ekin = 23.7276722827683 | erot = 32.0454149389688 | epot = -218.941804941586 | etot = -163.168717719849 +199000 ekin = 23.8463467560116 | erot = 31.965616978649 | epot = -219.185182684789 | etot = -163.373218950129 +200000 ekin = 23.3466100334222 | erot = 29.1399528434376 | epot = -219.23796368071 | etot = -166.75140080385 +201000 ekin = 22.7487917233094 | erot = 25.7244975420237 | epot = -219.090866114478 | etot = -170.617576849145 +202000 ekin = 22.1721332597989 | erot = 26.1511956277664 | epot = -218.778552074906 | etot = -170.455223187341 +203000 ekin = 21.7181344250325 | erot = 26.0871722320545 | epot = -218.390435495582 | etot = -170.585128838495 +204000 ekin = 21.0376564690026 | erot = 25.6226947809704 | epot = -218.05720217283 | etot = -171.396850922857 +205000 ekin = 20.7302702694838 | erot = 24.1599304176471 | epot = -217.801704730261 | etot = -172.91150404313 +206000 ekin = 21.3382716889647 | erot = 25.5578466968796 | epot = -217.705513220694 | etot = -170.80939483485 +207000 ekin = 21.929943769803 | erot = 24.3043622352602 | epot = -217.500606803152 | etot = -171.266300798088 +208000 ekin = 22.3703602648222 | erot = 23.8138985281345 | epot = -217.448247660947 | etot = -171.263988867991 +209000 ekin = 22.8322135815925 | erot = 24.3154754235774 | epot = -217.780621512497 | etot = -170.632932507327 +210000 ekin = 23.531458296701 | erot = 24.1781224892903 | epot = -218.426497805566 | etot = -170.716917019575 +211000 ekin = 24.3108042780204 | erot = 23.8117896585318 | epot = -219.237721464183 | etot = -171.115127527631 +212000 ekin = 25.5498843003363 | erot = 26.3148102829016 | epot = -220.148368449074 | etot = -168.283673865837 +213000 ekin = 26.7904826379273 | erot = 27.2908991135753 | epot = -221.046804647224 | etot = -166.965422895721 +214000 ekin = 27.9221149858574 | erot = 28.825031948947 | epot = -222.018023522183 | etot = -165.270876587378 +215000 ekin = 29.7060783522062 | erot = 26.6259095075768 | epot = -223.029189042779 | etot = -166.697201182996 +216000 ekin = 30.8166996672947 | erot = 27.4426017797676 | epot = -223.860903452266 | etot = -165.601602005203 +217000 ekin = 32.1062758748256 | erot = 28.480190382591 | epot = -224.420307416779 | etot = -163.833841159362 +218000 ekin = 34.0231354353329 | erot = 28.0396432492363 | epot = -224.762754873132 | etot = -162.699976188563 +219000 ekin = 35.0935147430151 | erot = 27.3420247123898 | epot = -224.844267242182 | etot = -162.408727786777 +220000 ekin = 36.6903483012276 | erot = 26.4046555014058 | epot = -224.674345925857 | etot = -161.579342123224 +221000 ekin = 37.0162358447748 | erot = 27.0644284813825 | epot = -224.294474180674 | etot = -160.213809854517 +222000 ekin = 37.2286352786866 | erot = 29.6452455867393 | epot = -223.646643282534 | etot = -156.772762417109 +223000 ekin = 37.1371706719775 | erot = 29.0338627066246 | epot = -223.02426705627 | etot = -156.853233677668 +224000 ekin = 37.7973687387399 | erot = 29.5349839686757 | epot = -222.452854546985 | etot = -155.120501839569 +225000 ekin = 37.8069973966967 | erot = 29.6422173132561 | epot = -221.948475640134 | etot = -154.499260930181 +226000 ekin = 37.3773991674874 | erot = 28.09605253081 | epot = -221.560990142565 | etot = -156.087538444267 +227000 ekin = 37.527755930331 | erot = 27.6808541221468 | epot = -221.483330512065 | etot = -156.274720459587 +228000 ekin = 38.4470067960778 | erot = 27.8146638288223 | epot = -221.276464510559 | etot = -155.014793885659 +229000 ekin = 39.1836147193506 | erot = 25.70095638706 | epot = -220.76463229751 | etot = -155.880061191099 +230000 ekin = 38.098964797451 | erot = 24.8377609072553 | epot = -219.990046626182 | etot = -157.053320921476 +231000 ekin = 36.1669798709402 | erot = 24.8108260069157 | epot = -219.186001203482 | etot = -158.208195325626 +232000 ekin = 36.2198119684192 | erot = 23.4065079338759 | epot = -218.360141683673 | etot = -158.733821781378 +233000 ekin = 34.9532458569289 | erot = 23.2139515607483 | epot = -217.384236817587 | etot = -159.21703939991 +234000 ekin = 33.7585177506638 | erot = 23.2139271576215 | epot = -216.590184561824 | etot = -159.617739653539 +235000 ekin = 32.5335134532386 | erot = 20.9776329357582 | epot = -215.733671699105 | etot = -162.222525310108 +236000 ekin = 31.2185234875872 | erot = 19.9753628972515 | epot = -214.975828378577 | etot = -163.781941993739 +237000 ekin = 30.4570685291383 | erot = 20.3543664256712 | epot = -214.499912868784 | etot = -163.688477913975 +238000 ekin = 30.2614586325617 | erot = 21.1886832898794 | epot = -214.361693708507 | etot = -162.911551786066 +239000 ekin = 30.4636237840023 | erot = 21.5186095678481 | epot = -214.441235319161 | etot = -162.459001967311 +240000 ekin = 30.1210218817714 | erot = 22.9784100820642 | epot = -214.858237469049 | etot = -161.758805505214 +241000 ekin = 30.3658666076425 | erot = 21.7261951348677 | epot = -215.434563747826 | etot = -163.342502005316 +242000 ekin = 31.3867694338899 | erot = 23.9153977300584 | epot = -216.072635834797 | etot = -160.770468670849 +243000 ekin = 31.1900708118743 | erot = 26.6273701728334 | epot = -216.694600313578 | etot = -158.877159328871 +244000 ekin = 31.1564882281032 | erot = 25.7058049551927 | epot = -217.265423330916 | etot = -160.40313014762 +245000 ekin = 32.4795705887834 | erot = 24.8995064535899 | epot = -217.720460688445 | etot = -160.341383646071 +246000 ekin = 32.872022647284 | erot = 22.333159106545 | epot = -218.061658138483 | etot = -162.856476384654 +247000 ekin = 33.4284260628809 | erot = 24.7591927551794 | epot = -218.263367004162 | etot = -160.075748186102 +248000 ekin = 32.4614988934282 | erot = 23.8539156460749 | epot = -218.302805394426 | etot = -161.987390854923 +249000 ekin = 32.1756176499451 | erot = 23.8767681339002 | epot = -218.304065910381 | etot = -162.251680126536 +250000 ekin = 32.2198888158387 | erot = 22.8375122406138 | epot = -218.144356419904 | etot = -163.086955363451 +251000 ekin = 32.3333741154669 | erot = 22.2973676925259 | epot = -217.820854022814 | etot = -163.190112214821 +252000 ekin = 32.6075392448557 | erot = 23.4769293692233 | epot = -217.429569515478 | etot = -161.345100901399 +253000 ekin = 32.4971688738337 | erot = 24.3030528043931 | epot = -216.984279947662 | etot = -160.184058269435 +254000 ekin = 31.8923138747249 | erot = 24.1415429248736 | epot = -216.529032269096 | etot = -160.495175469498 +255000 ekin = 31.4024206135883 | erot = 23.8129962675095 | epot = -216.108885088425 | etot = -160.893468207327 +256000 ekin = 31.4668964539727 | erot = 25.1555403914743 | epot = -215.777158729505 | etot = -159.154721884058 +257000 ekin = 30.1578271181182 | erot = 25.2224232604804 | epot = -215.398717214095 | etot = -160.018466835496 +258000 ekin = 30.052285311838 | erot = 25.7673281945382 | epot = -215.003795923615 | etot = -159.184182417239 +259000 ekin = 28.790005223663 | erot = 25.9071617879885 | epot = -214.672294871174 | etot = -159.975127859522 +260000 ekin = 28.824260164679 | erot = 25.3762394651934 | epot = -214.438705752551 | etot = -160.238206122679 +261000 ekin = 28.4516249893281 | erot = 24.3935835063456 | epot = -214.056107967132 | etot = -161.210899471458 +262000 ekin = 27.8087703289653 | erot = 22.2360995417882 | epot = -213.52238610892 | etot = -163.477516238166 +263000 ekin = 27.2988805169285 | erot = 22.3316425638774 | epot = -213.209725671803 | etot = -163.579202590997 +264000 ekin = 27.7705600653735 | erot = 23.2743633836993 | epot = -213.047162146333 | etot = -162.00223869726 +265000 ekin = 27.8709800491321 | erot = 23.5211350737156 | epot = -212.86511367636 | etot = -161.472998553512 +266000 ekin = 27.9918135619683 | erot = 23.7232253135648 | epot = -212.641590093523 | etot = -160.92655121799 +267000 ekin = 28.5234357395516 | erot = 24.0561346062967 | epot = -212.474716645669 | etot = -159.895146299821 +268000 ekin = 28.870687215238 | erot = 23.8306167734046 | epot = -212.508203135534 | etot = -159.806899146891 +269000 ekin = 29.2607991052743 | erot = 24.1133194421955 | epot = -212.537028623626 | etot = -159.162910076156 +270000 ekin = 28.5296269979822 | erot = 25.8732554655093 | epot = -212.31029476064 | etot = -157.907412297149 +271000 ekin = 28.9212541346642 | erot = 22.4473820635914 | epot = -212.324230216607 | etot = -160.955594018351 +272000 ekin = 29.6765055230995 | erot = 25.0261431612911 | epot = -212.625998104986 | etot = -157.923349420595 +273000 ekin = 29.7746844908601 | erot = 24.8432699221532 | epot = -212.915298586345 | etot = -158.297344173332 +274000 ekin = 29.9742743190805 | erot = 24.1999136810544 | epot = -213.041688653029 | etot = -158.867500652894 +275000 ekin = 29.5940338177725 | erot = 25.4819616152138 | epot = -213.067492330014 | etot = -157.991496897028 +276000 ekin = 30.2832320515794 | erot = 24.0723230457662 | epot = -213.253118366949 | etot = -158.897563269603 +277000 ekin = 30.4700966177081 | erot = 23.2212292830064 | epot = -213.621019589182 | etot = -159.929693688468 +278000 ekin = 30.67056507496 | erot = 24.4631770981652 | epot = -214.132222700305 | etot = -158.99848052718 +279000 ekin = 30.6357169264609 | erot = 19.8864866789268 | epot = -214.377025145056 | etot = -163.854821539669 +280000 ekin = 30.6259905609972 | erot = 18.665780487499 | epot = -214.4335387873 | etot = -165.141767738804 +281000 ekin = 30.5241190789795 | erot = 17.9408431561163 | epot = -214.446974019773 | etot = -165.982011784677 +282000 ekin = 30.2531856243418 | erot = 16.5789274482122 | epot = -214.432453220479 | etot = -167.600340147925 +283000 ekin = 29.4314819022737 | erot = 14.9978652258759 | epot = -214.684414044695 | etot = -170.255066916545 +284000 ekin = 30.4463102919895 | erot = 13.9713280303416 | epot = -215.084928089016 | etot = -170.667289766685 +285000 ekin = 31.0787017394374 | erot = 14.4465786715638 | epot = -215.631231905545 | etot = -170.105951494544 +286000 ekin = 31.1520316133396 | erot = 14.4930799914547 | epot = -216.300770408183 | etot = -170.655658803388 +287000 ekin = 32.351781766203 | erot = 16.6989745946407 | epot = -216.963878558876 | etot = -167.913122198032 +288000 ekin = 33.005541771032 | erot = 18.134215920469 | epot = -217.673454635531 | etot = -166.53369694403 +289000 ekin = 31.8618589209554 | erot = 18.4772719583004 | epot = -218.379723064086 | etot = -168.04059218483 +290000 ekin = 31.8344575426835 | erot = 19.7422352431296 | epot = -219.065973771903 | etot = -167.48928098609 +291000 ekin = 31.9518185930539 | erot = 20.621627266815 | epot = -219.570480405878 | etot = -166.997034546009 +292000 ekin = 32.6439243188648 | erot = 22.5302835108441 | epot = -219.892967757819 | etot = -164.71875992811 +293000 ekin = 31.4829450686937 | erot = 21.3316743728505 | epot = -219.958047969435 | etot = -167.143428527891 +294000 ekin = 31.6375180782201 | erot = 21.238624328018 | epot = -219.885582904306 | etot = -167.009440498068 +295000 ekin = 31.0253762184145 | erot = 22.4882784169501 | epot = -219.814823672917 | etot = -166.301169037553 +296000 ekin = 30.8124492018732 | erot = 21.713403837488 | epot = -219.710246306785 | etot = -167.184393267424 +297000 ekin = 30.6962957393053 | erot = 21.2387002912486 | epot = -219.446213938046 | etot = -167.511217907492 +298000 ekin = 30.2751045254072 | erot = 21.2588516620972 | epot = -219.069662492538 | etot = -167.535706305033 +299000 ekin = 30.2654549878554 | erot = 19.9050587659481 | epot = -218.83938043646 | etot = -168.668866682656 +300000 ekin = 30.0162960943798 | erot = 22.3467328364631 | epot = -218.595337871123 | etot = -166.232308940281 +301000 ekin = 29.6491535845194 | erot = 19.8418961043971 | epot = -218.642810229095 | etot = -169.151760540178 +302000 ekin = 29.8744151298851 | erot = 18.1734214421702 | epot = -218.872367696606 | etot = -170.824531124551 +303000 ekin = 30.5896376432356 | erot = 18.3628979719825 | epot = -219.385303830194 | etot = -170.432768214976 +304000 ekin = 30.8134874190764 | erot = 19.9151431938305 | epot = -220.085697355968 | etot = -169.357066743061 +305000 ekin = 31.2099214170774 | erot = 20.6624279502763 | epot = -220.87374787482 | etot = -169.001398507466 +306000 ekin = 31.5379241870259 | erot = 21.2324529548628 | epot = -221.686063335012 | etot = -168.915686193123 +307000 ekin = 32.2075616004244 | erot = 23.1042657052719 | epot = -222.42594670972 | etot = -167.114119404023 +308000 ekin = 32.5982898681942 | erot = 23.3642432119933 | epot = -222.922692953037 | etot = -166.96015987285 +309000 ekin = 32.4315134575481 | erot = 23.8633076366207 | epot = -223.184000926484 | etot = -166.889179832315 +310000 ekin = 32.1158150633277 | erot = 23.3576385972236 | epot = -223.437543256612 | etot = -167.964089596061 +311000 ekin = 33.0748530306084 | erot = 23.7247742792265 | epot = -223.800381213498 | etot = -167.000753903663 +312000 ekin = 34.0642489795215 | erot = 24.4005553104056 | epot = -224.015053783926 | etot = -165.550249493999 +313000 ekin = 33.3941820316022 | erot = 22.8657808322912 | epot = -224.224694496321 | etot = -167.964731632427 +314000 ekin = 32.8831430452506 | erot = 22.3521386618945 | epot = -224.328814014534 | etot = -169.093532307389 +315000 ekin = 32.6439304562237 | erot = 24.3395053721963 | epot = -224.403018580942 | etot = -167.419582752522 +316000 ekin = 32.5730201874399 | erot = 25.8715269487792 | epot = -224.429728916574 | etot = -165.985181780355 +317000 ekin = 31.691345936356 | erot = 27.6427411551856 | epot = -224.240735797652 | etot = -164.90664870611 +318000 ekin = 31.1651843502561 | erot = 26.792649242559 | epot = -223.979858021812 | etot = -166.022024428997 +319000 ekin = 31.7256674778549 | erot = 23.8408589889958 | epot = -223.590556061656 | etot = -168.024029594805 +320000 ekin = 31.7060827776545 | erot = 26.4684067579431 | epot = -223.249262306441 | etot = -165.074772770843 +321000 ekin = 31.6031237667453 | erot = 27.4509881705089 | epot = -223.147476089125 | etot = -164.093364151871 +322000 ekin = 30.3481482285902 | erot = 27.7216584811217 | epot = -222.937601855219 | etot = -164.867795145507 +323000 ekin = 29.3228062491828 | erot = 29.7362160481481 | epot = -222.700827695669 | etot = -163.641805398338 +324000 ekin = 30.0900580978278 | erot = 28.3009812560174 | epot = -222.702754485984 | etot = -164.311715132138 +325000 ekin = 28.9724465195176 | erot = 31.4194498954201 | epot = -222.678079364986 | etot = -162.286182950048 +326000 ekin = 29.6807119193739 | erot = 29.8368278955146 | epot = -222.408655317023 | etot = -162.891115502134 +327000 ekin = 30.1649693984999 | erot = 27.5646417986177 | epot = -222.067063198242 | etot = -164.337452001125 +328000 ekin = 30.3408094046572 | erot = 26.5580828070968 | epot = -221.711839024904 | etot = -164.81294681315 +329000 ekin = 29.8995896328213 | erot = 24.6642798907952 | epot = -221.317020601826 | etot = -166.753151078209 +330000 ekin = 29.1001168093683 | erot = 27.3082067727852 | epot = -221.023371065897 | etot = -164.615047483743 +331000 ekin = 29.3349918490581 | erot = 27.5476077161585 | epot = -220.672722242025 | etot = -163.790122676808 +332000 ekin = 29.5801979725688 | erot = 27.2721545786742 | epot = -220.153700211885 | etot = -163.301347660642 +333000 ekin = 28.8256885894683 | erot = 28.4593129139449 | epot = -219.338463478995 | etot = -162.053461975582 +334000 ekin = 29.6068579849397 | erot = 28.2610782505578 | epot = -218.379292922818 | etot = -160.511356687321 +335000 ekin = 29.1933888055502 | erot = 24.4887025724561 | epot = -217.4599543906 | etot = -163.777863012594 +336000 ekin = 30.3071264565402 | erot = 24.6669652156945 | epot = -216.60775546459 | etot = -161.633663792355 +337000 ekin = 30.1138123587914 | erot = 23.8810939282739 | epot = -215.898081222498 | etot = -161.903174935432 +338000 ekin = 30.3467366262656 | erot = 22.5089541109543 | epot = -215.413223769271 | etot = -162.557533032051 +339000 ekin = 29.2241742025094 | erot = 22.9493211875938 | epot = -215.161328851956 | etot = -162.987833461853 +340000 ekin = 30.5171940243424 | erot = 22.1230395830795 | epot = -215.211023569382 | etot = -162.57078996196 +341000 ekin = 30.2990451747942 | erot = 22.0969746780876 | epot = -215.550935218903 | etot = -163.154915366021 +342000 ekin = 30.4576471953255 | erot = 22.8638016940834 | epot = -216.001360002558 | etot = -162.679911113149 +343000 ekin = 30.5621281016439 | erot = 24.4583122950448 | epot = -215.621289056559 | etot = -160.60084865987 +344000 ekin = 32.4519608541283 | erot = 28.5755206655114 | epot = -217.653133425583 | etot = -156.625651905943 +345000 ekin = 31.64186545717 | erot = 32.3842692970166 | epot = -218.708632568144 | etot = -154.682497813957 +346000 ekin = 31.9511111644616 | erot = 30.5483257685665 | epot = -219.014511159579 | etot = -156.515074226551 +347000 ekin = 30.7638178773701 | erot = 27.010357983763 | epot = -218.824845563665 | etot = -161.050669702532 +348000 ekin = 29.6838704731132 | erot = 24.9056867476275 | epot = -218.325871696026 | etot = -163.736314475285 +349000 ekin = 28.9550895574073 | erot = 28.1956349832957 | epot = -217.605556361012 | etot = -160.454831820309 +350000 ekin = 27.8908728899355 | erot = 27.4303776928326 | epot = -216.700972313945 | etot = -161.379721731177 +351000 ekin = 27.2743250159904 | erot = 29.1647807029794 | epot = -215.665223366206 | etot = -159.226117647236 +352000 ekin = 26.9616211386809 | erot = 30.6797251227193 | epot = -214.694539908538 | etot = -157.053193647138 +353000 ekin = 27.348832713772 | erot = 29.6015507795374 | epot = -213.896099461977 | etot = -156.945715968668 +354000 ekin = 26.1507956829831 | erot = 30.7563048879842 | epot = -213.372078199846 | etot = -156.464977628878 +355000 ekin = 25.6190603614018 | erot = 32.5689348009866 | epot = -213.269655859313 | etot = -155.081660696925 +356000 ekin = 25.3669997880113 | erot = 31.0472983763093 | epot = -213.450675449262 | etot = -157.036377284941 +357000 ekin = 25.312758671354 | erot = 31.8479342344932 | epot = -213.695546912804 | etot = -156.534854006956 +358000 ekin = 26.0187679198773 | erot = 31.9758685586405 | epot = -214.009662837489 | etot = -156.015026358971 +359000 ekin = 26.5607225985322 | erot = 29.9396653432688 | epot = -214.192283973959 | etot = -157.691896032158 +360000 ekin = 26.5902994062844 | erot = 25.9943052658055 | epot = -214.124414590833 | etot = -161.539809918743 +361000 ekin = 26.4813018415084 | erot = 24.2616769392684 | epot = -213.85398393885 | etot = -163.111005158073 +362000 ekin = 26.5033314195901 | erot = 26.0990581372781 | epot = -213.545462747037 | etot = -160.943073190169 +363000 ekin = 27.1571133077625 | erot = 25.5067564699878 | epot = -213.334127657296 | etot = -160.670257879545 +364000 ekin = 27.887930595824 | erot = 23.9887993938849 | epot = -212.852508852937 | etot = -160.975778863229 +365000 ekin = 27.967758403039 | erot = 20.854424772872 | epot = -212.290084332197 | etot = -163.467901156286 +366000 ekin = 27.0060927016748 | erot = 20.9170666829011 | epot = -211.843808452849 | etot = -163.920649068273 +367000 ekin = 26.6039768958553 | erot = 23.5699590216425 | epot = -211.557557482102 | etot = -161.383621564604 +368000 ekin = 26.1143377810244 | erot = 24.5362401721805 | epot = -211.384448343648 | etot = -160.733870390443 +369000 ekin = 25.8118104643539 | erot = 22.5391701033533 | epot = -211.406298065096 | etot = -163.055317497389 +370000 ekin = 25.8673504840375 | erot = 22.7731029418705 | epot = -211.64775421813 | etot = -163.007300792222 +371000 ekin = 26.4562588492746 | erot = 23.9905423895665 | epot = -211.815727194594 | etot = -161.368925955753 +372000 ekin = 26.3200791949476 | erot = 22.7189248210943 | epot = -212.040306718402 | etot = -163.00130270236 +373000 ekin = 25.3755530875695 | erot = 25.0380776190232 | epot = -212.072031912698 | etot = -161.658401206106 +374000 ekin = 24.1185712423776 | erot = 25.2038789684849 | epot = -211.935098223519 | etot = -162.612648012656 +375000 ekin = 24.0684595712565 | erot = 23.8499797175989 | epot = -211.793395733322 | etot = -163.874956444466 +376000 ekin = 22.5016871580896 | erot = 25.6118197832101 | epot = -211.409769064352 | etot = -163.296262123053 +377000 ekin = 22.0986939181275 | erot = 24.7100299168742 | epot = -211.045176539028 | etot = -164.236452704026 +378000 ekin = 21.1684841682011 | erot = 25.5492888669468 | epot = -210.660306734319 | etot = -163.942533699171 +379000 ekin = 20.010673971417 | erot = 29.7040277439788 | epot = -210.244603948909 | etot = -160.529902233513 +380000 ekin = 18.6364568547605 | erot = 33.3248766383446 | epot = -210.07312332186 | etot = -158.111789828755 +381000 ekin = 19.1123943604215 | erot = 29.9128186030511 | epot = -210.121981236354 | etot = -161.096768272881 +382000 ekin = 18.488667416097 | erot = 30.6195763742908 | epot = -210.287398668517 | etot = -161.179154878129 +383000 ekin = 17.9867949709769 | erot = 30.4649216268247 | epot = -210.644012249165 | etot = -162.192295651363 +384000 ekin = 18.086653701317 | erot = 30.1682137046886 | epot = -211.454411912153 | etot = -163.199544506147 +385000 ekin = 17.9753010304936 | erot = 30.6444125095994 | epot = -212.324100690826 | etot = -163.704387150733 +386000 ekin = 17.7413668486357 | erot = 30.1012874369922 | epot = -213.259558577419 | etot = -165.416904291791 +387000 ekin = 18.2186784291797 | erot = 28.3029350222839 | epot = -214.13010996286 | etot = -167.608496511396 +388000 ekin = 19.292870919104 | erot = 29.2720917147751 | epot = -214.909679402132 | etot = -166.344716768253 +389000 ekin = 20.4945794932603 | erot = 28.0408016793114 | epot = -215.715111099094 | etot = -167.179729926522 +390000 ekin = 21.4293155611672 | erot = 27.6051655638294 | epot = -216.558290196654 | etot = -167.523809071658 +391000 ekin = 22.3503257992232 | erot = 27.4540127593509 | epot = -217.20378427697 | etot = -167.399445718396 +392000 ekin = 23.5932179843426 | erot = 27.1057144401021 | epot = -217.566275239839 | etot = -166.867342815394 +393000 ekin = 23.7557009876267 | erot = 26.6637680566362 | epot = -217.563756363461 | etot = -167.144287319198 +394000 ekin = 24.4865989987554 | erot = 23.220719991203 | epot = -217.316082883998 | etot = -169.608763894039 +395000 ekin = 24.7595946480364 | erot = 21.8918507069135 | epot = -216.949712698095 | etot = -170.298267343146 +396000 ekin = 24.982464352614 | erot = 22.3354930515494 | epot = -216.416874060901 | etot = -169.098916656738 +397000 ekin = 25.3000376061139 | erot = 18.3060350402966 | epot = -216.050469640324 | etot = -172.444396993914 +398000 ekin = 25.2861319964392 | erot = 20.4058007069709 | epot = -215.762453015488 | etot = -170.070520312078 +399000 ekin = 25.6910756014433 | erot = 17.2458372762693 | epot = -215.449363397805 | etot = -172.512450520093 +400000 ekin = 26.4568923302747 | erot = 20.1388849072962 | epot = -215.187132762528 | etot = -168.591355524957 +401000 ekin = 26.473671301154 | erot = 21.2374664754577 | epot = -215.079189181665 | etot = -167.368051405054 +402000 ekin = 26.9661026532044 | erot = 22.1166726988484 | epot = -215.024717195915 | etot = -165.941941843862 +403000 ekin = 27.3226322136654 | erot = 22.8394489464986 | epot = -214.937632585437 | etot = -164.775551425273 +404000 ekin = 27.8935295461376 | erot = 22.8817369521021 | epot = -214.928408259317 | etot = -164.153141761077 +405000 ekin = 27.9407970657418 | erot = 23.0166667876302 | epot = -215.070859098588 | etot = -164.113395245216 +406000 ekin = 27.8467131583262 | erot = 24.0920158980814 | epot = -215.21564472779 | etot = -163.276915671383 +407000 ekin = 28.1735323456276 | erot = 24.4127070079513 | epot = -215.337654426137 | etot = -162.751415072558 +408000 ekin = 28.0581746931196 | erot = 25.4097057702624 | epot = -215.286666631528 | etot = -161.818786168146 +409000 ekin = 28.4575477087421 | erot = 27.0137932992507 | epot = -215.176589089366 | etot = -159.705248081373 +410000 ekin = 29.085031171955 | erot = 22.9273639101281 | epot = -215.097105269705 | etot = -163.084710187621 +411000 ekin = 28.9671748142217 | erot = 21.8822014832413 | epot = -214.921613402608 | etot = -164.072237105145 +412000 ekin = 29.4064096216751 | erot = 22.5408195016054 | epot = -214.627366977766 | etot = -162.680137854486 +413000 ekin = 29.1673383998257 | erot = 22.321938064771 | epot = -214.45055434655 | etot = -162.961277881953 +414000 ekin = 29.0111563106279 | erot = 18.7948327919326 | epot = -214.508701808542 | etot = -166.702712705981 +415000 ekin = 29.2163525836019 | erot = 18.3535912788607 | epot = -214.674303958464 | etot = -167.104360096002 +416000 ekin = 29.3094098198563 | erot = 17.6709040312385 | epot = -214.87605897502 | etot = -167.895745123926 +417000 ekin = 29.3855401131447 | erot = 16.4805818891855 | epot = -215.210819648773 | etot = -169.344697646443 +418000 ekin = 30.2763385538192 | erot = 20.6340456010144 | epot = -215.816567102338 | etot = -164.906182947505 +419000 ekin = 31.2702871079484 | erot = 21.0558998076069 | epot = -216.353762857211 | etot = -164.027575941656 +420000 ekin = 31.1928990244873 | erot = 23.8599837907919 | epot = -216.890403955335 | etot = -161.837521140056 +421000 ekin = 31.5456444237668 | erot = 23.2548532394917 | epot = -217.344973044312 | etot = -162.544475381054 +422000 ekin = 31.595330248126 | erot = 24.1129799902568 | epot = -217.646733756815 | etot = -161.938423518432 +423000 ekin = 30.3263575817443 | erot = 24.7757808957598 | epot = -217.691567202219 | etot = -162.589428724715 +424000 ekin = 29.6227184353682 | erot = 26.8551354763864 | epot = -217.49353393768 | etot = -161.015680025925 +425000 ekin = 29.5897090928897 | erot = 26.5787069615055 | epot = -217.189735948055 | etot = -161.02131989366 +426000 ekin = 28.3811287852246 | erot = 26.0477945184346 | epot = -216.709754303037 | etot = -162.280830999377 +427000 ekin = 27.7967079006065 | erot = 25.8148017215667 | epot = -215.916318594378 | etot = -162.304808972205 +428000 ekin = 27.0564125148368 | erot = 24.2254396851756 | epot = -214.786030457606 | etot = -163.504178257594 +429000 ekin = 26.4009850387513 | erot = 25.2739282576038 | epot = -213.377238447454 | etot = -161.702325151099 +430000 ekin = 25.8966083026098 | erot = 25.0007234317203 | epot = -211.870124789713 | etot = -160.972793055383 +431000 ekin = 24.7984133581247 | erot = 23.6811925425768 | epot = -210.204391421479 | etot = -161.724785520777 +432000 ekin = 24.5987744680211 | erot = 21.4763884246366 | epot = -208.534970052743 | etot = -162.459807160085 +433000 ekin = 22.9801023558261 | erot = 20.5753920602906 | epot = -207.012668945877 | etot = -163.457174529761 +434000 ekin = 21.7283926559211 | erot = 20.7827792983396 | epot = -205.743779917972 | etot = -163.232607963712 +435000 ekin = 20.6245427682379 | erot = 23.3682934466507 | epot = -204.585339785363 | etot = -160.592503570474 +436000 ekin = 19.7010843166892 | erot = 22.7947216751232 | epot = -203.673192464633 | etot = -161.17738647282 +437000 ekin = 18.8171368139259 | erot = 25.8230091867142 | epot = -202.902988849489 | etot = -158.262842848849 +438000 ekin = 18.5857719223376 | erot = 23.8018783969198 | epot = -202.347858231407 | etot = -159.96020791215 +439000 ekin = 18.4671140963778 | erot = 20.8474712254561 | epot = -202.040176117765 | etot = -162.725590795931 +440000 ekin = 18.7081908968736 | erot = 21.8456146936514 | epot = -202.119006954422 | etot = -161.565201363897 +441000 ekin = 19.1502196807364 | erot = 22.8429897393171 | epot = -202.649140947654 | etot = -160.655931527601 +442000 ekin = 19.6976623491702 | erot = 23.833532038064 | epot = -203.432766723882 | etot = -159.901572336648 +443000 ekin = 20.2692385782964 | erot = 23.174529180215 | epot = -204.244337936897 | etot = -160.800570178386 +444000 ekin = 19.6594548157619 | erot = 25.8570487147508 | epot = -204.964941783042 | etot = -159.448438252529 +445000 ekin = 20.0159531993039 | erot = 25.4583870830884 | epot = -205.887229192997 | etot = -160.412888910605 +446000 ekin = 20.9430057952113 | erot = 27.6789597381082 | epot = -206.884522007063 | etot = -158.262556473743 +447000 ekin = 21.5434157008284 | erot = 26.3367064953282 | epot = -207.875777090658 | etot = -159.995654894502 +448000 ekin = 21.3493130668634 | erot = 28.7124847307391 | epot = -208.826609271652 | etot = -158.76481147405 +449000 ekin = 21.4147217526733 | erot = 30.2712153847118 | epot = -209.889081936843 | etot = -158.203144799458 +450000 ekin = 22.9537180151663 | erot = 30.7913406967762 | epot = -211.045040894093 | etot = -157.29998218215 +451000 ekin = 24.0701784584903 | erot = 33.2662973441661 | epot = -212.037901576699 | etot = -154.701425774043 +452000 ekin = 24.9326594408497 | erot = 33.1807983552873 | epot = -213.020928110261 | etot = -154.907470314124 +453000 ekin = 25.9026870743818 | erot = 29.9694393741095 | epot = -213.918112791264 | etot = -158.045986342772 +454000 ekin = 25.6267674636379 | erot = 30.3094040078412 | epot = -214.751677160517 | etot = -158.815505689038 +455000 ekin = 25.8835420243565 | erot = 31.0348607020646 | epot = -215.515256607227 | etot = -158.596853880806 +456000 ekin = 26.5079598183216 | erot = 31.1273555306477 | epot = -216.246152804127 | etot = -158.610837455158 +457000 ekin = 27.4443036582482 | erot = 29.8343750435819 | epot = -216.811984874468 | etot = -159.533306172638 +458000 ekin = 26.9310118911977 | erot = 27.7201727649044 | epot = -216.756924658081 | etot = -162.105740001979 +459000 ekin = 27.9109641832173 | erot = 25.6787961230286 | epot = -217.297816399931 | etot = -163.708056093685 +460000 ekin = 27.9601360034299 | erot = 25.3252752047677 | epot = -217.967018926065 | etot = -164.681607717868 +461000 ekin = 27.0745859502303 | erot = 25.5847145566425 | epot = -217.810130302685 | etot = -165.150829795813 +462000 ekin = 26.7487951031419 | erot = 24.980711595531 | epot = -217.697766754625 | etot = -165.968260055952 +463000 ekin = 26.0732441338559 | erot = 28.153686894781 | epot = -217.358666684053 | etot = -163.131735655416 +464000 ekin = 26.0396949919171 | erot = 25.8416381117693 | epot = -216.944940451188 | etot = -165.063607347501 +465000 ekin = 25.3226575272321 | erot = 24.0325554854213 | epot = -216.354701601293 | etot = -166.99948858864 +466000 ekin = 24.1231672777327 | erot = 24.4307976004896 | epot = -215.565164328178 | etot = -167.011199449956 +467000 ekin = 23.8540709231575 | erot = 22.124846509072 | epot = -214.920239098285 | etot = -168.941321666055 +468000 ekin = 22.565597367876 | erot = 22.7691054272285 | epot = -214.530469865182 | etot = -169.195767070077 +469000 ekin = 22.2713028791399 | erot = 22.2113409900692 | epot = -214.270807992981 | etot = -169.788164123772 +470000 ekin = 22.4851427578562 | erot = 21.4377178321587 | epot = -214.468076008404 | etot = -170.545215418389 +471000 ekin = 22.1823272554268 | erot = 20.278257170788 | epot = -214.941978893437 | etot = -172.481394467223 +472000 ekin = 21.8731320005381 | erot = 19.0138763043457 | epot = -215.549112362977 | etot = -174.662104058093 +473000 ekin = 20.8777093211568 | erot = 22.4202421701947 | epot = -216.333540945248 | etot = -173.035589453897 +474000 ekin = 21.4845461241046 | erot = 21.5552254985163 | epot = -217.149747427618 | etot = -174.109975804997 +475000 ekin = 21.8424250616637 | erot = 22.343637585153 | epot = -218.003692733599 | etot = -173.817630086783 +476000 ekin = 23.3926359095999 | erot = 23.4769825817391 | epot = -218.918478361235 | etot = -172.048859869896 +477000 ekin = 23.53084242551 | erot = 22.2301883973586 | epot = -219.644035844548 | etot = -173.88300502168 +478000 ekin = 23.6068262804286 | erot = 20.4526014426457 | epot = -220.193888919509 | etot = -176.134461196435 +479000 ekin = 23.4875352763514 | erot = 19.3184155065279 | epot = -220.738674570528 | etot = -177.932723787649 +480000 ekin = 23.0717855202954 | erot = 21.8892004951702 | epot = -221.304242068401 | etot = -176.343256052935 +481000 ekin = 22.3550858352525 | erot = 23.0423486541001 | epot = -221.663877016894 | etot = -176.266442527541 +482000 ekin = 21.9864848364329 | erot = 22.7363916127196 | epot = -221.683762589876 | etot = -176.960886140723 +483000 ekin = 22.6106924731206 | erot = 24.0428223649866 | epot = -221.59708966704 | etot = -174.943574828933 +484000 ekin = 22.5076589696515 | erot = 23.4557074572132 | epot = -221.540386505083 | etot = -175.577020078218 +485000 ekin = 22.6452014843636 | erot = 21.762451203069 | epot = -221.380979387409 | etot = -176.973326699976 +486000 ekin = 22.8884924315959 | erot = 22.3107890975159 | epot = -221.108997132445 | etot = -175.909715603333 +487000 ekin = 22.9971918001234 | erot = 24.3833170218936 | epot = -220.71103827305 | etot = -173.330529451033 +488000 ekin = 22.1533984482818 | erot = 25.7281535841679 | epot = -220.122813937115 | etot = -172.241261904665 +489000 ekin = 22.4515755615887 | erot = 25.0522662107032 | epot = -219.719249535127 | etot = -172.215407762835 +490000 ekin = 22.9547894223432 | erot = 24.517779033553 | epot = -219.418606998125 | etot = -171.946038542229 +491000 ekin = 23.5816418799849 | erot = 22.753839355928 | epot = -218.924118670106 | etot = -172.588637434193 +492000 ekin = 23.8823445747864 | erot = 21.2184779917221 | epot = -218.227735715369 | etot = -173.126913148861 +493000 ekin = 24.3448959898337 | erot = 21.8115598709523 | epot = -217.334509642487 | etot = -171.178053781701 +494000 ekin = 24.4320819054026 | erot = 22.5752180720098 | epot = -216.473641638612 | etot = -169.466341661199 +495000 ekin = 24.3755841384379 | erot = 23.9444067518822 | epot = -215.609878516645 | etot = -167.289887626325 +496000 ekin = 24.8598166549303 | erot = 21.4239924353219 | epot = -214.945231394708 | etot = -168.661422304456 +497000 ekin = 25.2448003736739 | erot = 20.8176798090042 | epot = -214.387561750013 | etot = -168.325081567335 +498000 ekin = 26.5693421635397 | erot = 20.5035803503483 | epot = -214.015978269251 | etot = -166.943055755363 +499000 ekin = 26.7852769961491 | erot = 19.5435940700116 | epot = -213.683959917476 | etot = -167.355088851315 +500000 ekin = 27.535057693355 | erot = 18.705068833847 | epot = -213.607739162636 | etot = -167.367612635434 +501000 ekin = 28.3213060130359 | erot = 17.8116944886089 | epot = -213.67740185523 | etot = -167.544401353585 +502000 ekin = 28.7521713272079 | erot = 18.0095076993248 | epot = -213.852896101639 | etot = -167.091217075106 +503000 ekin = 29.5029581283875 | erot = 18.909099125371 | epot = -214.062334972754 | etot = -165.650277718996 +504000 ekin = 30.3217459607846 | erot = 18.7844890901023 | epot = -214.319342764931 | etot = -165.213107714044 +505000 ekin = 30.1578277397036 | erot = 19.4319341441026 | epot = -214.415908521801 | etot = -164.826146637995 +506000 ekin = 29.209747070706 | erot = 19.026940448028 | epot = -214.633852668846 | etot = -166.397165150112 +507000 ekin = 29.642495894677 | erot = 19.5492883197655 | epot = -214.855190806251 | etot = -165.663406591808 +508000 ekin = 28.5340625040779 | erot = 21.9407235369196 | epot = -215.063369427087 | etot = -164.588583386089 +509000 ekin = 27.8112749390816 | erot = 22.7669227870046 | epot = -215.189489573915 | etot = -164.611291847828 +510000 ekin = 27.8718580299492 | erot = 22.1925267160587 | epot = -215.43076040814 | etot = -165.366375662132 +511000 ekin = 27.5420550600504 | erot = 21.1930166573984 | epot = -215.661435095053 | etot = -166.926363377604 +512000 ekin = 28.0922073127214 | erot = 21.705529509828 | epot = -215.786982318953 | etot = -165.989245496404 +513000 ekin = 28.4464077185633 | erot = 21.5872391817044 | epot = -216.013997388439 | etot = -165.980350488171 +514000 ekin = 28.6738400915053 | erot = 22.761394528105 | epot = -216.375218054325 | etot = -164.939983434714 +515000 ekin = 28.4988335118868 | erot = 21.0723384938813 | epot = -216.772216081264 | etot = -167.201044075496 +516000 ekin = 28.2431215529153 | erot = 22.5108174537502 | epot = -217.625419460918 | etot = -166.871480454252 +517000 ekin = 28.347655310566 | erot = 21.6185847645587 | epot = -218.584116365942 | etot = -168.617876290817 +518000 ekin = 28.7355143896094 | erot = 22.2912135675691 | epot = -219.537764202997 | etot = -168.511036245819 +519000 ekin = 28.0405456500047 | erot = 25.2172553666922 | epot = -220.297953309532 | etot = -167.040152292836 +520000 ekin = 26.9306517754668 | erot = 27.0838156807788 | epot = -220.731765046824 | etot = -166.717297590578 +521000 ekin = 26.1543611134017 | erot = 30.9762120900742 | epot = -221.023845549438 | etot = -163.893272345962 +522000 ekin = 25.2846258443128 | erot = 30.3488474956666 | epot = -221.113718831057 | etot = -165.480245491078 +523000 ekin = 25.3420381973596 | erot = 27.1843281367116 | epot = -221.140536198052 | etot = -168.614169863981 +524000 ekin = 25.7141573378958 | erot = 29.455779249349 | epot = -221.057372075661 | etot = -165.887435488417 +525000 ekin = 25.4838363010697 | erot = 26.3934330170679 | epot = -220.912701137522 | etot = -169.035431819385 +526000 ekin = 26.0079410350116 | erot = 30.2000198054899 | epot = -220.869509193105 | etot = -164.661548352604 +527000 ekin = 26.1588103027025 | erot = 29.7041166536357 | epot = -220.802295317341 | etot = -164.939368361003 +528000 ekin = 26.7938806212106 | erot = 29.1988530061502 | epot = -220.603226285027 | etot = -164.610492657666 +529000 ekin = 26.8945337264061 | erot = 30.8684009418751 | epot = -220.501633795914 | etot = -162.738699127633 +530000 ekin = 26.9078317338313 | erot = 29.6059799090131 | epot = -220.558751011573 | etot = -164.044939368729 +531000 ekin = 27.7935485005803 | erot = 29.2278507025209 | epot = -220.747606613035 | etot = -163.726207409933 +532000 ekin = 27.887349588649 | erot = 27.9662412084584 | epot = -221.046254717572 | etot = -165.192663920465 +533000 ekin = 28.6036302553006 | erot = 30.4080436081815 | epot = -221.390581182077 | etot = -162.378907318595 +534000 ekin = 29.1450459094427 | erot = 29.8984953927896 | epot = -221.618689857672 | etot = -162.57514855544 +535000 ekin = 29.469911033471 | erot = 29.755268847455 | epot = -221.750636117443 | etot = -162.525456236517 +536000 ekin = 29.50494662019 | erot = 30.5743840829575 | epot = -221.629307929619 | etot = -161.549977226472 +537000 ekin = 28.425893453274 | erot = 32.2633658998326 | epot = -221.149883136949 | etot = -160.460623783842 +538000 ekin = 28.0184749761055 | erot = 30.9372043254436 | epot = -220.230421084041 | etot = -161.274741782492 +539000 ekin = 26.9914955024263 | erot = 31.1470532462602 | epot = -218.907897489909 | etot = -160.769348741223 +540000 ekin = 25.8342672805741 | erot = 30.4659839502893 | epot = -217.4023318616 | etot = -161.102080630737 +541000 ekin = 25.026783494083 | erot = 28.6292948272569 | epot = -215.859642568803 | etot = -162.203564247463 +542000 ekin = 24.2196496447266 | erot = 27.1673316851706 | epot = -214.460130991487 | etot = -163.073149661589 +543000 ekin = 23.6870158078332 | erot = 27.3438759386704 | epot = -213.038313075576 | etot = -162.007421329072 +544000 ekin = 23.0676757322196 | erot = 26.7417435047259 | epot = -211.706572811687 | etot = -161.897153574741 +545000 ekin = 21.8293570586022 | erot = 25.2088678150874 | epot = -210.577232175622 | etot = -163.539007301932 +546000 ekin = 21.5224546734963 | erot = 25.7347520792893 | epot = -209.72960555737 | etot = -162.472398804585 +547000 ekin = 20.9968182936697 | erot = 25.5632514150022 | epot = -209.191378920644 | etot = -162.631309211972 +548000 ekin = 19.8988817654073 | erot = 23.2679071410407 | epot = -208.743073804017 | etot = -165.576284897569 +549000 ekin = 19.9727838598321 | erot = 22.3903038756502 | epot = -208.700752574222 | etot = -166.33766483874 +550000 ekin = 19.5901365826176 | erot = 23.3554322669728 | epot = -209.057328163197 | etot = -166.111759313607 +551000 ekin = 19.3625273691881 | erot = 22.3770654995204 | epot = -209.363208919373 | etot = -167.623616050665 +552000 ekin = 19.5151849616975 | erot = 21.2706999045886 | epot = -209.797169625893 | etot = -169.011284759607 +553000 ekin = 19.2265779452039 | erot = 20.4826132865114 | epot = -209.999313263519 | etot = -170.290122031804 +554000 ekin = 19.5496295764989 | erot = 20.8693447741625 | epot = -209.779481348856 | etot = -169.360506998194 +555000 ekin = 19.1735854190619 | erot = 19.9647334065035 | epot = -209.314112705489 | etot = -170.175793879924 +556000 ekin = 18.5478675513136 | erot = 24.137842092091 | epot = -208.401647045382 | etot = -165.715937401977 +557000 ekin = 17.4742761697172 | erot = 24.0319972301999 | epot = -207.527543381088 | etot = -166.021269981171 +558000 ekin = 17.0450293728529 | erot = 25.0431971863445 | epot = -206.756554568577 | etot = -164.66832800938 +559000 ekin = 16.5375595856902 | erot = 23.7766127103862 | epot = -205.999592721795 | etot = -165.685420425718 +560000 ekin = 16.3675553275375 | erot = 22.7274451429466 | epot = -205.532696411942 | etot = -166.437695941458 +561000 ekin = 16.4002686388511 | erot = 23.454222688713 | epot = -205.33653129407 | etot = -165.482039966506 +562000 ekin = 16.8601910320653 | erot = 24.6920222465119 | epot = -205.561599056927 | etot = -164.00938577835 +563000 ekin = 17.4904033581056 | erot = 27.3327302539918 | epot = -206.371449865494 | etot = -161.548316253397 +564000 ekin = 18.2959040777444 | erot = 25.8631538436394 | epot = -207.295829537485 | etot = -163.136771616101 +565000 ekin = 19.1876481491769 | erot = 26.3288155361578 | epot = -208.252583626631 | etot = -162.736119941296 +566000 ekin = 19.3470565924911 | erot = 25.8088677343261 | epot = -209.135375001814 | etot = -163.979450674997 +567000 ekin = 19.3284332398276 | erot = 26.1324360478945 | epot = -210.001092533551 | etot = -164.540223245829 +568000 ekin = 20.2145930912203 | erot = 27.7960775164549 | epot = -210.739375059829 | etot = -162.728704452154 +569000 ekin = 20.7786788494836 | erot = 29.1835546820981 | epot = -211.690043333607 | etot = -161.727809802026 +570000 ekin = 20.4712421095841 | erot = 30.0658782238937 | epot = -212.489990080473 | etot = -161.952869746995 +571000 ekin = 20.1740626295591 | erot = 34.2763104149801 | epot = -212.99657775615 | etot = -158.54620471161 +572000 ekin = 20.2865908439986 | erot = 32.9711037269835 | epot = -213.258049696028 | etot = -160.000355125046 +573000 ekin = 20.2785763047898 | erot = 32.164420996442 | epot = -213.224973233119 | etot = -160.781975931887 +574000 ekin = 20.73420675937 | erot = 33.4121841231608 | epot = -212.911121076823 | etot = -158.764730194292 +575000 ekin = 20.2170533951852 | erot = 31.3247437485476 | epot = -212.546252872734 | etot = -161.004455729001 +576000 ekin = 19.4298111281265 | erot = 32.3261160719177 | epot = -212.142648109265 | etot = -160.386720909221 +577000 ekin = 19.2647608601736 | erot = 34.7383488770083 | epot = -211.774480661784 | etot = -157.771370924603 +578000 ekin = 18.8591531744448 | erot = 34.9578310327361 | epot = -211.41608019627 | etot = -157.599095989089 +579000 ekin = 19.1764535805344 | erot = 34.5315583779688 | epot = -210.953075025527 | etot = -157.245063067024 +580000 ekin = 19.2853428286521 | erot = 34.6365289435264 | epot = -210.25522157758 | etot = -156.333349805402 +581000 ekin = 18.7906308240455 | erot = 33.6526265209018 | epot = -209.637569234705 | etot = -157.194311889758 +582000 ekin = 19.084905315022 | erot = 30.2130120641441 | epot = -209.11867694325 | etot = -159.820759564084 +583000 ekin = 19.7173995337446 | erot = 30.366640119437 | epot = -208.664312052077 | etot = -158.580272398895 +584000 ekin = 20.3909791819401 | erot = 28.9778999219973 | epot = -208.252182490968 | etot = -158.883303387031 +585000 ekin = 20.9470408507438 | erot = 28.5667963345671 | epot = -208.028127454439 | etot = -158.514290269128 +586000 ekin = 21.8171004518006 | erot = 27.8466229838588 | epot = -208.095369306471 | etot = -158.431645870812 +587000 ekin = 23.1615832403556 | erot = 24.9646595929125 | epot = -208.369983933223 | etot = -160.243741099955 +588000 ekin = 23.8959195121688 | erot = 25.24887078156 | epot = -209.101399059693 | etot = -159.956608765964 +589000 ekin = 24.7834285754863 | erot = 26.0497724346551 | epot = -209.871831515904 | etot = -159.038630505763 +590000 ekin = 25.3936432927543 | erot = 23.6572511459096 | epot = -210.480131773127 | etot = -161.429237334463 +591000 ekin = 25.9278610257486 | erot = 23.0115174388733 | epot = -210.978711850373 | etot = -162.039333385751 +592000 ekin = 27.1309273397085 | erot = 23.1610725306481 | epot = -211.238339753623 | etot = -160.946339883266 +593000 ekin = 26.4574056599296 | erot = 23.5297100340712 | epot = -211.398991430669 | etot = -161.411875736668 +594000 ekin = 26.2135133417378 | erot = 24.3682480979618 | epot = -211.629783890836 | etot = -161.048022451137 +595000 ekin = 26.7143131575838 | erot = 25.9581831810466 | epot = -211.492775841309 | etot = -158.820279502679 +596000 ekin = 25.9981237047512 | erot = 24.5874940201996 | epot = -210.994983795865 | etot = -160.409366070915 +597000 ekin = 25.3691803838513 | erot = 25.6177769896042 | epot = -210.235015094311 | etot = -159.248057720855 +598000 ekin = 23.6665857713897 | erot = 26.7002735359816 | epot = -209.31162840973 | etot = -158.944769102359 +599000 ekin = 22.4410822725131 | erot = 24.4123509303077 | epot = -208.296342188806 | etot = -161.442908985985 +600000 ekin = 22.1604509520165 | erot = 23.7403591164762 | epot = -207.435376754137 | etot = -161.534566685645 +601000 ekin = 22.1910498539915 | erot = 25.7876707770135 | epot = -206.80770864539 | etot = -158.828988014385 +602000 ekin = 21.3191775900909 | erot = 24.1816411383452 | epot = -206.419514787599 | etot = -160.918696059162 +603000 ekin = 21.1724174977999 | erot = 23.1636571932934 | epot = -206.285960522692 | etot = -161.949885831599 +604000 ekin = 20.9177152169245 | erot = 23.0600658965548 | epot = -206.401463523596 | etot = -162.423682410117 +605000 ekin = 20.5881838168339 | erot = 23.4945688308947 | epot = -206.783521776426 | etot = -162.700769128698 +606000 ekin = 20.5566050385019 | erot = 24.4436457663487 | epot = -207.302724003666 | etot = -162.302473198816 +607000 ekin = 20.5889650529151 | erot = 24.2601145277504 | epot = -207.849151297373 | etot = -163.000071716707 +608000 ekin = 20.798561595616 | erot = 24.0529914889943 | epot = -208.221016465144 | etot = -163.369463380534 +609000 ekin = 21.3334604629993 | erot = 21.2987977820021 | epot = -208.39362904366 | etot = -165.761370798658 +610000 ekin = 21.0077312853339 | erot = 24.5390976123487 | epot = -208.423455376914 | etot = -162.876626479231 +611000 ekin = 21.2062750244278 | erot = 25.6924763445408 | epot = -208.465273559828 | etot = -161.566522190859 +612000 ekin = 21.1092285061772 | erot = 23.1681846181344 | epot = -208.369973333871 | etot = -164.09256020956 +613000 ekin = 21.3505829699377 | erot = 23.3795515105117 | epot = -208.252217187376 | etot = -163.522082706926 +614000 ekin = 21.9887200992592 | erot = 22.9814942014575 | epot = -208.08425451512 | etot = -163.114040214403 +615000 ekin = 21.9879302481981 | erot = 23.9474635145876 | epot = -208.112157339249 | etot = -162.176763576463 +616000 ekin = 21.6535652813721 | erot = 25.7665709398204 | epot = -208.073996342823 | etot = -160.653860121631 +617000 ekin = 21.5327802980097 | erot = 25.9126271147335 | epot = -208.081562756535 | etot = -160.636155343791 +618000 ekin = 21.6331060335065 | erot = 25.3216229154819 | epot = -208.118612594362 | etot = -161.163883645373 +619000 ekin = 21.5377257980259 | erot = 24.0810842352126 | epot = -208.182453990811 | etot = -162.563643957572 +620000 ekin = 22.2944761843434 | erot = 26.8961911381653 | epot = -208.572090943205 | etot = -159.381423620697 +621000 ekin = 23.2275714627294 | erot = 28.5194568041071 | epot = -209.005121904323 | etot = -157.258093637486 +622000 ekin = 23.8057112362969 | erot = 28.1725382958721 | epot = -209.310919824284 | etot = -157.332670292115 +623000 ekin = 23.836200160347 | erot = 27.2782572535261 | epot = -209.480204064921 | etot = -158.365746651048 +624000 ekin = 23.5225747889065 | erot = 27.5958156421042 | epot = -209.446824879225 | etot = -158.328434448214 +625000 ekin = 23.3180565211004 | erot = 27.7299743553773 | epot = -209.243975503887 | etot = -158.195944627409 +626000 ekin = 23.6186803255339 | erot = 26.3585577647064 | epot = -208.833123041292 | etot = -158.855884951052 +627000 ekin = 23.7020468224909 | erot = 24.8473737782309 | epot = -208.363264541316 | etot = -159.813843940594 +628000 ekin = 23.234214910991 | erot = 23.6981867115843 | epot = -207.745309999887 | etot = -160.812908377311 +629000 ekin = 22.4918100586061 | erot = 24.881640940065 | epot = -207.051343604772 | etot = -159.677892606101 +630000 ekin = 22.1453629035581 | erot = 20.2998733728557 | epot = -206.39001968886 | etot = -163.944783412446 +631000 ekin = 22.7036826399466 | erot = 18.9834012990071 | epot = -205.753133262548 | etot = -164.066049323594 +632000 ekin = 23.0551963097502 | erot = 19.1201804696073 | epot = -205.05968682992 | etot = -162.884310050562 +633000 ekin = 22.747707004055 | erot = 20.2298517397387 | epot = -204.679628820142 | etot = -161.702070076348 +634000 ekin = 22.1372732618932 | erot = 20.0792269586333 | epot = -204.542150052713 | etot = -162.325649832186 +635000 ekin = 21.9900639375166 | erot = 23.0915091625923 | epot = -204.519806168891 | etot = -159.438233068782 +636000 ekin = 22.4343890150495 | erot = 22.7785270631131 | epot = -204.773050210983 | etot = -159.560134132821 +637000 ekin = 22.4930206180041 | erot = 21.8914552071171 | epot = -205.185291613209 | etot = -160.800815788088 +638000 ekin = 22.6067746447143 | erot = 22.2834374488441 | epot = -205.831736530974 | etot = -160.941524437416 +639000 ekin = 22.9634779459864 | erot = 21.0233006007606 | epot = -206.678000527936 | etot = -162.691221981189 +640000 ekin = 23.0006770449898 | erot = 20.1435647319737 | epot = -207.67418045306 | etot = -164.529938676097 +641000 ekin = 22.6796709156744 | erot = 20.1265770944198 | epot = -208.864068916451 | etot = -166.057820906357 +642000 ekin = 23.0426441097264 | erot = 20.3821125283994 | epot = -210.157224630151 | etot = -166.732467992025 +643000 ekin = 23.6886630072442 | erot = 20.9311429904711 | epot = -211.335279277866 | etot = -166.715473280151 +644000 ekin = 23.3501873913686 | erot = 20.2116989369836 | epot = -212.405134347394 | etot = -168.843248019042 +645000 ekin = 24.214183792306 | erot = 19.1997084892897 | epot = -213.275734343161 | etot = -169.861842061566 +646000 ekin = 24.0032353748067 | erot = 18.7366869191874 | epot = -214.020930167623 | etot = -171.281007873629 +647000 ekin = 24.8268141920476 | erot = 20.0966967362663 | epot = -214.740433438135 | etot = -169.816922509822 +648000 ekin = 24.8649186744143 | erot = 20.9050241858578 | epot = -215.442059068409 | etot = -169.672116208136 +649000 ekin = 24.8646057578191 | erot = 21.521791933497 | epot = -216.156866604821 | etot = -169.770468913505 +650000 ekin = 24.0713138258436 | erot = 22.6881112054577 | epot = -216.962642193737 | etot = -170.203217162436 +651000 ekin = 24.0648474956462 | erot = 21.9056553318526 | epot = -217.68682151817 | etot = -171.716318690672 +652000 ekin = 23.7298725103662 | erot = 21.0498830137315 | epot = -218.178357024535 | etot = -173.398601500437 +653000 ekin = 24.2612309905982 | erot = 20.9396425318005 | epot = -218.402996619013 | etot = -173.202123096615 +654000 ekin = 24.5742837739783 | erot = 21.5842057775824 | epot = -218.453825537757 | etot = -172.295335986196 +655000 ekin = 24.8172949648637 | erot = 21.5633790150742 | epot = -218.138128805473 | etot = -171.757454825535 +656000 ekin = 26.1016118595101 | erot = 20.2089399346234 | epot = -217.608120203544 | etot = -171.29756840941 +657000 ekin = 25.5468936086447 | erot = 20.5700758336473 | epot = -216.896383096438 | etot = -170.779413654146 +658000 ekin = 24.8009166899182 | erot = 20.3492391925765 | epot = -215.907642384675 | etot = -170.75748650218 +659000 ekin = 24.2700519127878 | erot = 19.3880786744432 | epot = -214.779591604614 | etot = -171.121461017383 +660000 ekin = 23.7386557662651 | erot = 17.3667145566108 | epot = -213.671617228208 | etot = -172.566246905332 +661000 ekin = 23.101615905894 | erot = 18.0746065237967 | epot = -212.813170220349 | etot = -171.636947790658 +662000 ekin = 23.5132942257758 | erot = 19.3913290878883 | epot = -212.178312398575 | etot = -169.27368908491 +663000 ekin = 22.8490848881554 | erot = 22.3558454667425 | epot = -211.708233502208 | etot = -166.50330314731 +664000 ekin = 22.5371891975751 | erot = 23.8324410238751 | epot = -211.630305812256 | etot = -165.260675590806 +665000 ekin = 22.4828402581824 | erot = 22.1418709319913 | epot = -211.932335178627 | etot = -167.307623988453 +666000 ekin = 21.658575574868 | erot = 23.2685049016563 | epot = -212.34419719029 | etot = -167.417116713765 +667000 ekin = 21.746716005369 | erot = 26.6231378444392 | epot = -212.869195610415 | etot = -164.499341760607 +668000 ekin = 21.8400234731699 | erot = 27.0215900877162 | epot = -213.230575394842 | etot = -164.368961833956 +669000 ekin = 21.5717180264524 | erot = 25.4843097358269 | epot = -213.402729296273 | etot = -166.346701533994 +670000 ekin = 21.2159612264746 | erot = 27.0486352599825 | epot = -213.623541173123 | etot = -165.358944686665 +671000 ekin = 21.0316750378212 | erot = 28.2790369826503 | epot = -213.670944628475 | etot = -164.360232608003 +672000 ekin = 21.0540110477226 | erot = 27.9477049264318 | epot = -213.821833683391 | etot = -164.820117709236 +673000 ekin = 20.622467197854 | erot = 31.8631428606973 | epot = -214.143301465583 | etot = -161.657691407032 +674000 ekin = 19.7399937911566 | erot = 31.3007461152899 | epot = -214.328096065417 | etot = -163.287356158971 +675000 ekin = 19.6812168375245 | erot = 28.9841135234018 | epot = -214.58757301913 | etot = -165.922242658204 +676000 ekin = 20.2683648931208 | erot = 29.0544957444103 | epot = -214.986567261058 | etot = -165.663706623527 +677000 ekin = 20.4847241494001 | erot = 27.1326629448698 | epot = -215.500686522809 | etot = -167.88329942854 +678000 ekin = 21.302019725926 | erot = 26.9440120099185 | epot = -215.97832097774 | etot = -167.732289241896 +679000 ekin = 20.7252183388119 | erot = 27.5800790128446 | epot = -216.242490346929 | etot = -167.937192995272 +680000 ekin = 21.1467020674332 | erot = 27.5476121215625 | epot = -216.37538065002 | etot = -167.681066461025 +681000 ekin = 20.7720273332215 | erot = 27.1624962363794 | epot = -216.426580638711 | etot = -168.49205706911 +682000 ekin = 20.4708699436742 | erot = 26.3358564577069 | epot = -216.448305176171 | etot = -169.64157877479 +683000 ekin = 19.8000088900235 | erot = 27.4272282812591 | epot = -216.207270658414 | etot = -168.980033487131 +684000 ekin = 20.1500542970064 | erot = 26.0761853873505 | epot = -215.864502199571 | etot = -169.638262515214 +685000 ekin = 19.8486865740984 | erot = 26.0238267262043 | epot = -215.500516760578 | etot = -169.628003460275 +686000 ekin = 19.7513338939334 | erot = 25.3757647595747 | epot = -215.210189827277 | etot = -170.083091173769 +687000 ekin = 20.7214918102431 | erot = 24.1072372944022 | epot = -214.967239797801 | etot = -170.138510693156 +688000 ekin = 21.0626981869003 | erot = 23.2762891547382 | epot = -214.979397567732 | etot = -170.640410226093 +689000 ekin = 21.5266424344628 | erot = 20.7174231605385 | epot = -215.094101507179 | etot = -172.850035912178 +690000 ekin = 22.5491523723621 | erot = 20.847571984209 | epot = -214.986970380787 | etot = -171.590246024216 +691000 ekin = 23.8583355308872 | erot = 22.0099769027697 | epot = -214.848454555845 | etot = -168.980142122188 +692000 ekin = 24.96520872453 | erot = 21.4857106199454 | epot = -214.494800129558 | etot = -168.043880785083 +693000 ekin = 26.0051918382276 | erot = 21.3733007404598 | epot = -214.001727781338 | etot = -166.623235202651 +694000 ekin = 26.4392720652869 | erot = 21.3317762759646 | epot = -213.263998412814 | etot = -165.492950071562 +695000 ekin = 27.3615193041949 | erot = 20.6921753134717 | epot = -212.356901954365 | etot = -164.303207336699 +696000 ekin = 27.3093057978157 | erot = 20.0965375265573 | epot = -211.297735908804 | etot = -163.891892584431 +697000 ekin = 26.7453316152447 | erot = 18.7856987042669 | epot = -210.110607673786 | etot = -164.579577354274 +698000 ekin = 25.5722707624857 | erot = 19.6853079921957 | epot = -209.125608153436 | etot = -163.868029398755 +699000 ekin = 24.9916657277841 | erot = 18.4661630806181 | epot = -208.42973768859 | etot = -164.971908880188 +700000 ekin = 24.521058485274 | erot = 16.84944737211 | epot = -207.9193858017 | etot = -166.548879944316 +701000 ekin = 23.7778912460905 | erot = 19.3168143286452 | epot = -207.673622403358 | etot = -164.578916828622 +702000 ekin = 23.4418540405128 | erot = 17.9399262410738 | epot = -207.631679946816 | etot = -166.24989966523 +703000 ekin = 22.5362735605758 | erot = 16.8799469700555 | epot = -207.655410737567 | etot = -168.239190206935 +704000 ekin = 21.6771800595091 | erot = 17.1833672937461 | epot = -207.854126531408 | etot = -168.993579178153 +705000 ekin = 21.4420921851221 | erot = 20.8433776157946 | epot = -208.2214030325 | etot = -165.935933231584 +706000 ekin = 21.2415323522356 | erot = 21.0841388634033 | epot = -208.785212184223 | etot = -166.459540968584 +707000 ekin = 21.1211180279557 | erot = 22.7053094579755 | epot = -209.418467814605 | etot = -165.592040328673 +708000 ekin = 21.4313901815259 | erot = 21.142901789246 | epot = -210.045555019851 | etot = -167.471263049079 +709000 ekin = 21.1002753292038 | erot = 22.8489798007674 | epot = -210.826178475879 | etot = -166.876923345908 +710000 ekin = 21.8422173465255 | erot = 20.0932738292303 | epot = -211.532469955408 | etot = -169.596978779652 +711000 ekin = 22.1026708164741 | erot = 22.4726045475365 | epot = -212.126194080497 | etot = -167.550918716487 +712000 ekin = 22.4258695027194 | erot = 21.442958222841 | epot = -212.558458286709 | etot = -168.689630561149 +713000 ekin = 22.5222749624208 | erot = 20.3898387031543 | epot = -212.978786634482 | etot = -170.066672968907 +714000 ekin = 22.1262254185207 | erot = 21.2706738146545 | epot = -213.406504414377 | etot = -170.009605181201 +715000 ekin = 21.6589564668707 | erot = 22.8713228305269 | epot = -214.103705031576 | etot = -169.573425734178 +716000 ekin = 22.8499377351371 | erot = 22.5811259198023 | epot = -214.886932195704 | etot = -169.455868540765 +717000 ekin = 23.1453273466383 | erot = 22.0823648529859 | epot = -215.752901424345 | etot = -170.52520922472 +718000 ekin = 23.4911204712306 | erot = 21.8266696386258 | epot = -216.797611238792 | etot = -171.479821128935 +719000 ekin = 23.5427559868846 | erot = 20.6352185380146 | epot = -217.868984095443 | etot = -173.691009570544 +720000 ekin = 24.6730711390776 | erot = 21.7437690143765 | epot = -218.925770671597 | etot = -172.508930518143 +721000 ekin = 25.2403931355773 | erot = 19.4577236844891 | epot = -219.945055136347 | etot = -175.246938316281 +722000 ekin = 25.7389977817124 | erot = 21.6950149985872 | epot = -220.731451014357 | etot = -173.297438234057 +723000 ekin = 24.59999507444 | erot = 24.4179337524363 | epot = -221.359631454453 | etot = -172.341702627577 +724000 ekin = 23.8141214256889 | erot = 25.3193356469838 | epot = -221.823580154673 | etot = -172.690123082 +725000 ekin = 23.3651337491413 | erot = 28.7091491551534 | epot = -222.090867886168 | etot = -170.016584981873 +726000 ekin = 23.1307089149661 | erot = 29.7953383527835 | epot = -222.003607909333 | etot = -169.077560641584 +727000 ekin = 22.6496655720656 | erot = 29.2473418500935 | epot = -221.635062275438 | etot = -169.738054853278 +728000 ekin = 21.811364434554 | erot = 31.7331322577198 | epot = -221.154414993919 | etot = -167.609918301645 +729000 ekin = 20.4746743669592 | erot = 32.546576149833 | epot = -220.690887684563 | etot = -167.669637167771 +730000 ekin = 19.8147243806315 | erot = 34.9007244000495 | epot = -220.114078177837 | etot = -165.398629397156 +731000 ekin = 18.6145766929913 | erot = 34.0320241969118 | epot = -219.536330230485 | etot = -166.889729340582 +732000 ekin = 17.8112285881693 | erot = 34.0479803252401 | epot = -218.968869737311 | etot = -167.109660823901 +733000 ekin = 17.6476056471454 | erot = 34.2057929926945 | epot = -218.3294527504 | etot = -166.47605411056 +734000 ekin = 17.7690619853332 | erot = 32.1417337283976 | epot = -217.520065128183 | etot = -167.609269414452 +735000 ekin = 17.0579199291445 | erot = 30.2470102548337 | epot = -216.550373483739 | etot = -169.245443299761 +736000 ekin = 17.5498866135578 | erot = 29.3166528563917 | epot = -215.643405297165 | etot = -168.776865827216 +737000 ekin = 17.6187796043555 | erot = 26.3475349686048 | epot = -214.809218139055 | etot = -170.842903566094 +738000 ekin = 18.2269608592319 | erot = 25.7040359881548 | epot = -214.115591404826 | etot = -170.18459455744 +739000 ekin = 18.7173977512819 | erot = 24.4619685419347 | epot = -213.441484725329 | etot = -170.262118432112 +740000 ekin = 19.0110962436152 | erot = 22.142772803043 | epot = -212.815607635912 | etot = -171.661738589254 +741000 ekin = 18.9267028320974 | erot = 21.3358168112262 | epot = -212.366636079153 | etot = -172.104116435829 +742000 ekin = 19.3549116475726 | erot = 19.5096408469649 | epot = -212.216543882057 | etot = -173.35199138752 +743000 ekin = 20.119013306821 | erot = 18.4104477349336 | epot = -212.288606698492 | etot = -173.759145656738 +744000 ekin = 20.3566526518901 | erot = 19.4246888199086 | epot = -212.75389749051 | etot = -172.972556018711 +745000 ekin = 21.1509415657888 | erot = 20.1659043839807 | epot = -213.418747745429 | etot = -172.10190179566 +746000 ekin = 21.3037423527627 | erot = 20.2172486917649 | epot = -214.157876553476 | etot = -172.636885508949 +747000 ekin = 22.3146611040097 | erot = 21.9871375259789 | epot = -214.88232405197 | etot = -170.580525421981 +748000 ekin = 22.2283253425591 | erot = 22.5065193409822 | epot = -215.506784482801 | etot = -170.77193979926 +749000 ekin = 21.7915806164301 | erot = 22.1396569978617 | epot = -215.707286574207 | etot = -171.776048959915 +750000 ekin = 22.4607758902159 | erot = 23.0482930283985 | epot = -215.651390580345 | etot = -170.142321661731 +751000 ekin = 21.6437369626355 | erot = 20.9291810842114 | epot = -215.338251046595 | etot = -172.765332999748 +752000 ekin = 21.0774801700924 | erot = 19.7791759941412 | epot = -214.933012142375 | etot = -174.076355978141 +753000 ekin = 20.2142777715798 | erot = 19.9156489858756 | epot = -214.515836213762 | etot = -174.385909456307 +754000 ekin = 20.550710880581 | erot = 21.7521689158874 | epot = -214.220858046315 | etot = -171.917978249847 +755000 ekin = 20.4661806652476 | erot = 22.5423956641592 | epot = -214.061716510521 | etot = -171.053140181114 +756000 ekin = 20.9954844614009 | erot = 22.4473939364008 | epot = -213.92503672056 | etot = -170.482158322758 +757000 ekin = 20.6283594838306 | erot = 21.4270437425632 | epot = -213.790125131555 | etot = -171.734721905161 +758000 ekin = 20.5508018897077 | erot = 20.9536901677692 | epot = -213.663158456533 | etot = -172.158666399056 +759000 ekin = 19.6263241751684 | erot = 23.4476640487024 | epot = -213.66383402851 | etot = -170.589845804639 +760000 ekin = 19.9340259748652 | erot = 22.6482020561595 | epot = -213.71724602475 | etot = -171.135017993725 +761000 ekin = 19.6910494084164 | erot = 22.0029116902266 | epot = -213.754878089614 | etot = -172.060916990971 +762000 ekin = 19.7910800016039 | erot = 22.5984804286307 | epot = -213.965250022108 | etot = -171.575689591873 +763000 ekin = 20.5238796096632 | erot = 22.2928877563363 | epot = -214.47551076934 | etot = -171.658743403341 +764000 ekin = 20.6650033448462 | erot = 24.6171910330824 | epot = -214.890202898626 | etot = -169.608008520698 +765000 ekin = 20.4618665382424 | erot = 25.8587140484164 | epot = -215.138274656898 | etot = -168.817694070239 +766000 ekin = 19.6548882123823 | erot = 25.0439293422707 | epot = -215.348875696047 | etot = -170.650058141394 +767000 ekin = 19.3270400363748 | erot = 25.2554744973183 | epot = -215.248876217743 | etot = -170.66636168405 +768000 ekin = 18.5163875301612 | erot = 26.9740801270243 | epot = -214.975549734016 | etot = -169.485082076831 +769000 ekin = 19.2689096458285 | erot = 26.7549801973199 | epot = -214.627183257247 | etot = -168.603293414099 +770000 ekin = 20.3065357099473 | erot = 24.5864981815754 | epot = -214.449155022355 | etot = -169.556121130832 +771000 ekin = 19.8160989352992 | erot = 24.3795653656177 | epot = -214.568609385595 | etot = -170.372945084678 +772000 ekin = 20.0808636272602 | erot = 25.3489458930141 | epot = -214.810149634203 | etot = -169.380340113928 +773000 ekin = 20.4572934790689 | erot = 23.9373155006916 | epot = -215.368798012186 | etot = -170.974189032425 +774000 ekin = 21.4581254177255 | erot = 24.8038079049394 | epot = -216.135566629648 | etot = -169.873633306983 +775000 ekin = 21.56609423293 | erot = 24.7269407163978 | epot = -217.095913678146 | etot = -170.802878728818 +776000 ekin = 21.7139623963331 | erot = 24.678564784346 | epot = -217.949762418936 | etot = -171.557235238257 +777000 ekin = 22.1382470902253 | erot = 26.3515368343078 | epot = -218.812121008321 | etot = -170.322337083788 +778000 ekin = 22.6753074399956 | erot = 26.7132834273965 | epot = -219.665211222619 | etot = -170.276620355226 +779000 ekin = 23.2722008637946 | erot = 25.1496800354838 | epot = -220.353105007404 | etot = -171.931224108126 +780000 ekin = 23.0129926689262 | erot = 23.0916850844916 | epot = -220.994134927724 | etot = -174.889457174306 +781000 ekin = 23.786429669784 | erot = 25.1844301582418 | epot = -221.387914121756 | etot = -172.41705429373 +782000 ekin = 23.5606686383571 | erot = 26.3634060367889 | epot = -221.434267464486 | etot = -171.51019278934 +783000 ekin = 24.0155758037646 | erot = 26.6670282787156 | epot = -221.227091913094 | etot = -170.544487830613 +784000 ekin = 24.0357990642713 | erot = 25.6617687084465 | epot = -220.907876114701 | etot = -171.210308341983 +785000 ekin = 24.5524506997925 | erot = 24.7676360875449 | epot = -220.413360888571 | etot = -171.093274101234 +786000 ekin = 24.4055025806397 | erot = 24.6030636477925 | epot = -219.720284916293 | etot = -170.711718687861 +787000 ekin = 25.0410360300686 | erot = 22.998359933619 | epot = -218.996593162027 | etot = -170.95719719834 +788000 ekin = 24.767877979881 | erot = 21.7923381425487 | epot = -218.352848534383 | etot = -171.792632411953 +789000 ekin = 24.8408040750631 | erot = 24.1208833257935 | epot = -217.830352648894 | etot = -168.868665248037 +790000 ekin = 24.4896562826161 | erot = 23.8855568181502 | epot = -217.476066337486 | etot = -169.10085323672 +791000 ekin = 24.295800420788 | erot = 22.2236025604802 | epot = -217.181373280855 | etot = -170.661970299587 +792000 ekin = 23.8380813001559 | erot = 20.6465905204417 | epot = -216.979132071427 | etot = -172.494460250829 +793000 ekin = 23.4376405312798 | erot = 22.3758695226247 | epot = -217.013967781529 | etot = -171.200457727625 +794000 ekin = 23.6651564360299 | erot = 24.5594365423356 | epot = -217.322425543396 | etot = -169.097832565031 +795000 ekin = 24.2246572084756 | erot = 24.523759714456 | epot = -217.532287869643 | etot = -168.783870946711 +796000 ekin = 24.0060240578042 | erot = 25.0471365078935 | epot = -217.591289135025 | etot = -168.538128569328 +797000 ekin = 24.6806226103091 | erot = 24.5153114750642 | epot = -217.396581247709 | etot = -168.200647162335 +798000 ekin = 23.743570188968 | erot = 26.0446750366824 | epot = -217.042257715778 | etot = -167.254012490128 +799000 ekin = 23.6918256055875 | erot = 25.3998427121517 | epot = -216.430832155802 | etot = -167.339163838063 +800000 ekin = 23.9795390809841 | erot = 26.2050804883332 | epot = -215.909334288757 | etot = -165.724714719439 +801000 ekin = 22.9818713498596 | erot = 26.0822510026421 | epot = -215.192675863883 | etot = -166.128553511382 +802000 ekin = 22.6987202252713 | erot = 24.4605697174941 | epot = -214.288341115587 | etot = -167.129051172822 +803000 ekin = 22.5973595447689 | erot = 25.0746177868642 | epot = -213.399668666611 | etot = -165.727691334978 +804000 ekin = 22.5679051171115 | erot = 23.8929873743116 | epot = -212.445166364649 | etot = -165.984273873226 +805000 ekin = 23.9825063136489 | erot = 23.4605910900564 | epot = -211.763911653385 | etot = -164.32081424968 +806000 ekin = 23.7122851358872 | erot = 24.3242427199374 | epot = -211.391629930493 | etot = -163.355102074668 +807000 ekin = 24.334807708307 | erot = 25.0191489745547 | epot = -211.002022647805 | etot = -161.648065964944 +808000 ekin = 23.5785338219753 | erot = 25.682978373141 | epot = -210.682430009381 | etot = -161.420917814264 +809000 ekin = 23.2672257998437 | erot = 23.7727702775216 | epot = -210.482421836394 | etot = -163.442425759029 +810000 ekin = 23.2973748071818 | erot = 24.561611045747 | epot = -210.255015349723 | etot = -162.396029496794 +811000 ekin = 24.0082703459793 | erot = 24.8986235898251 | epot = -210.100128510354 | etot = -161.19323457455 +812000 ekin = 23.5717850105925 | erot = 22.2118475566537 | epot = -210.079952231166 | etot = -164.29631966392 +813000 ekin = 23.8144414957769 | erot = 23.7648492562902 | epot = -210.006754772319 | etot = -162.427464020252 +814000 ekin = 23.3465977086067 | erot = 23.58039301019 | epot = -210.26830643344 | etot = -163.341315714643 +815000 ekin = 23.7706537845421 | erot = 23.6859516971766 | epot = -210.69986675248 | etot = -163.243261270761 +816000 ekin = 24.4396723738333 | erot = 20.7642731167639 | epot = -211.197880702624 | etot = -165.993935212026 +817000 ekin = 24.5050242640549 | erot = 20.1975149970127 | epot = -211.716456063282 | etot = -167.013916802214 +818000 ekin = 24.6467770699857 | erot = 21.529583415028 | epot = -212.178224182293 | etot = -166.001863697279 +819000 ekin = 23.9362784569689 | erot = 21.885485913296 | epot = -212.7074517228 | etot = -166.885687352535 +820000 ekin = 23.8925161494513 | erot = 21.7993180032808 | epot = -213.102576947411 | etot = -167.410742794679 +821000 ekin = 24.2038142478228 | erot = 22.9479343465945 | epot = -213.713003298829 | etot = -166.561254704412 +822000 ekin = 24.9372292708339 | erot = 23.3111003411094 | epot = -214.446490633768 | etot = -166.198161021825 +823000 ekin = 24.9810184744614 | erot = 19.3880692104392 | epot = -215.313873180455 | etot = -170.944785495554 +824000 ekin = 25.3757196310442 | erot = 19.1383506800577 | epot = -216.195322093276 | etot = -171.681251782174 +825000 ekin = 25.7714493929878 | erot = 20.7852688563227 | epot = -217.289068840725 | etot = -170.732350591415 +826000 ekin = 26.8493153910039 | erot = 21.6412827777179 | epot = -218.435288959846 | etot = -169.944690791124 +827000 ekin = 27.3839801920855 | erot = 21.4692964838888 | epot = -219.392426378877 | etot = -170.539149702903 +828000 ekin = 27.229680724747 | erot = 19.6329742054381 | epot = -220.273927299677 | etot = -173.411272369491 +829000 ekin = 28.1128884812802 | erot = 20.9502927197495 | epot = -221.21471082526 | etot = -172.15152962423 +830000 ekin = 28.8435364019276 | erot = 21.7826449636337 | epot = -222.278080486409 | etot = -171.651899120847 +831000 ekin = 28.382403945525 | erot = 21.9470916756457 | epot = -223.209359588942 | etot = -172.879863967771 +832000 ekin = 29.2687628401495 | erot = 20.5210693984925 | epot = -223.940697765464 | etot = -174.150865526822 +833000 ekin = 29.8001169918452 | erot = 19.1336112091991 | epot = -224.577996191363 | etot = -175.644267990319 +834000 ekin = 29.988952353328 | erot = 18.4370859277507 | epot = -225.027611469757 | etot = -176.601573188678 +835000 ekin = 31.1943711572552 | erot = 19.9395820078326 | epot = -225.505582228924 | etot = -174.371629063836 +836000 ekin = 31.4486064464243 | erot = 18.8230392617263 | epot = -225.897370125356 | etot = -175.625724417205 +837000 ekin = 30.897968105625 | erot = 17.525936203234 | epot = -226.014420243358 | etot = -177.590515934499 +838000 ekin = 30.3278609246781 | erot = 17.8376744101104 | epot = -225.874910017182 | etot = -177.709374682393 +839000 ekin = 28.5705963055734 | erot = 19.0197374605662 | epot = -225.567956855126 | etot = -177.977623088986 +840000 ekin = 27.8420547779393 | erot = 20.3181282989612 | epot = -225.084398799451 | etot = -176.924215722551 +841000 ekin = 26.578531878898 | erot = 18.291693309889 | epot = -224.600684647618 | etot = -179.730459458831 +842000 ekin = 25.021856816298 | erot = 17.0225406378546 | epot = -224.142254239588 | etot = -182.097856785436 +843000 ekin = 23.9095699919698 | erot = 15.4704933701473 | epot = -223.646706047482 | etot = -184.266642685364 +844000 ekin = 22.5803633860571 | erot = 15.9225454375333 | epot = -223.270602971588 | etot = -184.767694147998 +845000 ekin = 22.8380208177356 | erot = 16.9518494619353 | epot = -223.143196252822 | etot = -183.353325973152 +846000 ekin = 22.6092342503318 | erot = 19.1522264883275 | epot = -223.294605543864 | etot = -181.533144805205 +847000 ekin = 22.8438035235789 | erot = 20.5201034436593 | epot = -223.473679851918 | etot = -180.10977288468 +848000 ekin = 24.096705623773 | erot = 23.2844333976006 | epot = -223.639763222442 | etot = -176.258624201068 +849000 ekin = 23.4884021207942 | erot = 25.3929694182074 | epot = -223.896170953652 | etot = -175.01479941465 +850000 ekin = 22.6242009333951 | erot = 26.9404543040126 | epot = -224.252836199893 | etot = -174.688180962486 +851000 ekin = 22.462800324761 | erot = 26.1722746584294 | epot = -224.607456254157 | etot = -175.972381270966 +852000 ekin = 22.9338232909787 | erot = 26.8967348092924 | epot = -224.962026374242 | etot = -175.131468273971 +853000 ekin = 23.5089803042907 | erot = 26.2817254800077 | epot = -225.253808794644 | etot = -175.463103010346 +854000 ekin = 23.4667891668536 | erot = 26.9521294085684 | epot = -225.450940504292 | etot = -175.03202192887 +855000 ekin = 22.8308419775732 | erot = 26.0448263395011 | epot = -225.58818928127 | etot = -176.712520964196 +856000 ekin = 22.8838807708131 | erot = 28.3173269449285 | epot = -225.61075714919 | etot = -174.409549433448 +857000 ekin = 23.1624988447929 | erot = 28.1731020031475 | epot = -225.539880019331 | etot = -174.204279171391 +858000 ekin = 23.010544463387 | erot = 27.4142307819788 | epot = -225.412270604551 | etot = -174.987495359185 +859000 ekin = 22.7753414049503 | erot = 27.6211492713748 | epot = -225.124163927943 | etot = -174.727673251618 +860000 ekin = 23.2703861283527 | erot = 24.9426356523561 | epot = -224.786259608365 | etot = -176.573237827656 +861000 ekin = 23.7729389676944 | erot = 24.8447311566921 | epot = -224.563551923108 | etot = -175.945881798722 +862000 ekin = 23.5340740192712 | erot = 24.4915624205987 | epot = -224.357805969819 | etot = -176.332169529949 +863000 ekin = 23.7375308575266 | erot = 24.2323944373344 | epot = -224.144044493851 | etot = -176.17411919899 +864000 ekin = 23.3716941352973 | erot = 22.3641269665702 | epot = -223.879914649663 | etot = -178.144093547796 +865000 ekin = 23.1186430050472 | erot = 22.7161380633252 | epot = -223.612787576836 | etot = -177.778006508463 +866000 ekin = 22.0842043208688 | erot = 24.9778691380164 | epot = -223.307430080952 | etot = -176.245356622066 +867000 ekin = 21.1657335889336 | erot = 26.0383220824095 | epot = -223.101208746092 | etot = -175.897153074749 +868000 ekin = 20.7974073535693 | erot = 26.8327425921659 | epot = -222.794942007792 | etot = -175.164792062057 +869000 ekin = 20.4042118249737 | erot = 27.1429100482463 | epot = -222.436116261228 | etot = -174.888994388008 +870000 ekin = 20.1957141053955 | erot = 25.7366487329437 | epot = -221.955207275389 | etot = -176.02284443705 +871000 ekin = 20.2123557957261 | erot = 25.1939802920791 | epot = -221.256690821026 | etot = -175.850354733221 +872000 ekin = 20.4032419950175 | erot = 25.4624355027898 | epot = -220.516968111741 | etot = -174.651290613934 +873000 ekin = 19.7555498360178 | erot = 24.5861053407173 | epot = -219.769573418505 | etot = -175.42791824177 +874000 ekin = 18.6683455164676 | erot = 24.6077624002317 | epot = -219.119875205566 | etot = -175.843767288867 +875000 ekin = 18.1744504561662 | erot = 24.6987338548905 | epot = -218.47231102186 | etot = -175.599126710803 +876000 ekin = 18.4401297958598 | erot = 25.8115012454218 | epot = -217.9495809478 | etot = -173.697949906518 +877000 ekin = 17.664381190264 | erot = 26.0938124408268 | epot = -217.613305746208 | etot = -173.855112115117 +878000 ekin = 17.5155425895501 | erot = 26.1251978929977 | epot = -217.353846093228 | etot = -173.71310561068 +879000 ekin = 18.0158870329902 | erot = 22.9229967356032 | epot = -217.142818533763 | etot = -176.20393476517 +880000 ekin = 18.2898091775908 | erot = 21.9678230763756 | epot = -216.947884971478 | etot = -176.690252717512 +881000 ekin = 18.2557212304153 | erot = 20.7986777914948 | epot = -216.867472880906 | etot = -177.813073858995 +882000 ekin = 18.6882799858829 | erot = 22.2873864360058 | epot = -217.05073780239 | etot = -176.075071380501 +883000 ekin = 18.9334632698957 | erot = 21.3254259967097 | epot = -217.335733022766 | etot = -177.076843756161 +884000 ekin = 19.7058560972579 | erot = 20.8095031819962 | epot = -217.759932525085 | etot = -177.244573245831 +885000 ekin = 20.2112631550784 | erot = 19.5575411920434 | epot = -218.268786439491 | etot = -178.49998209237 +886000 ekin = 20.7002616226387 | erot = 19.310776902867 | epot = -218.766008187746 | etot = -178.75496966224 +887000 ekin = 21.556043787289 | erot = 18.6474685520941 | epot = -219.158663992651 | etot = -178.955151653268 +888000 ekin = 21.3334930006689 | erot = 20.4856021155481 | epot = -219.579651710559 | etot = -177.760556594342 +889000 ekin = 22.171697390566 | erot = 20.6166150577233 | epot = -220.153325957315 | etot = -177.365013509026 +890000 ekin = 22.2345451037052 | erot = 21.2895106408631 | epot = -220.540453919156 | etot = -177.016398174588 +891000 ekin = 22.2608122330327 | erot = 20.1682134340203 | epot = -220.830256027334 | etot = -178.401230360281 +892000 ekin = 22.2667041004928 | erot = 21.1835211310339 | epot = -220.974423299556 | etot = -177.52419806803 +893000 ekin = 22.8785998921146 | erot = 22.2656591807102 | epot = -220.854501706686 | etot = -175.710242633862 +894000 ekin = 22.7070083180718 | erot = 20.7443672875634 | epot = -220.57293320363 | etot = -177.121557597995 +895000 ekin = 22.4994314958752 | erot = 20.2750367527769 | epot = -220.21529694266 | etot = -177.440828694008 +896000 ekin = 22.6862504668757 | erot = 21.9474616043293 | epot = -219.676966141549 | etot = -175.043254070344 +897000 ekin = 22.4101657769622 | erot = 20.2849313539379 | epot = -218.954521501181 | etot = -176.259424370281 +898000 ekin = 22.6067604772945 | erot = 22.1361684291271 | epot = -218.088311088299 | etot = -173.345382181877 +899000 ekin = 22.6002362519927 | erot = 22.9443785260411 | epot = -217.224223257415 | etot = -171.679608479382 +900000 ekin = 22.2271969756017 | erot = 21.2795539705332 | epot = -216.378348455151 | etot = -172.871597509016 +901000 ekin = 22.049601241704 | erot = 19.6983125737511 | epot = -215.642075676261 | etot = -173.894161860806 +902000 ekin = 21.5373973946795 | erot = 20.0636413054755 | epot = -215.059151442717 | etot = -173.458112742562 +903000 ekin = 21.3273338630826 | erot = 20.6238147912146 | epot = -214.498710762212 | etot = -172.547562107915 +904000 ekin = 21.0822000097366 | erot = 21.2140090803987 | epot = -214.106117024932 | etot = -171.809907934796 +905000 ekin = 20.688573504515 | erot = 23.6425315011056 | epot = -213.989802974573 | etot = -169.658697968952 +906000 ekin = 20.8777040514165 | erot = 22.1389592583989 | epot = -213.961705252052 | etot = -170.945041942237 +907000 ekin = 21.5380348777401 | erot = 20.2343470856017 | epot = -214.064513257377 | etot = -172.292131294036 +908000 ekin = 20.9274847289174 | erot = 22.9159415344444 | epot = -214.205523604128 | etot = -170.362097340766 +909000 ekin = 20.7056821583171 | erot = 23.1534436178424 | epot = -214.128940350364 | etot = -170.269814574204 +910000 ekin = 20.6850690694788 | erot = 21.783469726861 | epot = -213.91187960968 | etot = -171.44334081334 +911000 ekin = 20.4049026492844 | erot = 24.4277842653814 | epot = -213.485163443353 | etot = -168.652476528687 +912000 ekin = 20.6124368604298 | erot = 25.2278717850118 | epot = -212.994133996415 | etot = -167.153825350974 +913000 ekin = 20.3761012114308 | erot = 24.7723910910313 | epot = -212.657154422535 | etot = -167.508662120073 +914000 ekin = 19.8968997426853 | erot = 25.4410819754834 | epot = -212.497368647685 | etot = -167.159386929516 +915000 ekin = 19.9950171951882 | erot = 25.9419095773569 | epot = -212.507529869006 | etot = -166.570603096461 +916000 ekin = 19.6549262075363 | erot = 24.538237997724 | epot = -212.481735916643 | etot = -168.288571711383 +917000 ekin = 19.1943251031612 | erot = 24.31332627058 | epot = -212.593107757692 | etot = -169.085456383951 +918000 ekin = 18.3242362402623 | erot = 22.0402118609707 | epot = -212.817817515526 | etot = -172.453369414293 +919000 ekin = 18.4622091649616 | erot = 22.0712625398805 | epot = -213.248725483561 | etot = -172.715253778719 +920000 ekin = 19.2487751773886 | erot = 25.3359478866229 | epot = -213.780255594758 | etot = -169.195532530746 +921000 ekin = 19.5018854862383 | erot = 23.5233553159472 | epot = -214.227012786969 | etot = -171.201771984784 +922000 ekin = 20.0460346272463 | erot = 23.3015862848816 | epot = -214.628134308544 | etot = -171.280513396416 +923000 ekin = 19.2900442060425 | erot = 21.7882354465828 | epot = -215.132996794542 | etot = -174.054717141917 +924000 ekin = 19.8084784518446 | erot = 20.6067657458497 | epot = -215.520425153804 | etot = -175.10518095611 +925000 ekin = 19.4297747207056 | erot = 19.7971794451035 | epot = -215.775169090021 | etot = -176.548214924211 +926000 ekin = 19.6579133002046 | erot = 19.0438552077666 | epot = -215.748052097731 | etot = -177.04628358976 +927000 ekin = 20.4195662533946 | erot = 18.9593050109652 | epot = -215.618862876762 | etot = -176.239991612402 +928000 ekin = 20.4817836282247 | erot = 18.9847825923888 | epot = -215.304393191577 | etot = -175.837826970963 +929000 ekin = 20.9504941576429 | erot = 19.7784806309953 | epot = -214.727990541094 | etot = -173.999015752456 +930000 ekin = 21.1315408433683 | erot = 20.6616164444539 | epot = -214.061785502445 | etot = -172.268628214623 +931000 ekin = 21.2634088922109 | erot = 21.9365830714564 | epot = -213.529347543443 | etot = -170.329355579775 +932000 ekin = 21.006213211584 | erot = 21.2825267850011 | epot = -212.999183574852 | etot = -170.710443578267 +933000 ekin = 21.2284411209639 | erot = 20.8232596682586 | epot = -212.371172372981 | etot = -170.319471583758 +934000 ekin = 20.5279385282457 | erot = 20.1701889387579 | epot = -211.858985221721 | etot = -171.160857754718 +935000 ekin = 20.1948548273404 | erot = 19.538371480896 | epot = -211.862647749463 | etot = -172.129421441226 +936000 ekin = 20.1806679134658 | erot = 21.4990281973767 | epot = -212.443949037452 | etot = -170.76425292661 +937000 ekin = 20.0545914091422 | erot = 20.9834617113798 | epot = -213.292670869919 | etot = -172.254617749397 +938000 ekin = 19.8082215701157 | erot = 20.8974589230379 | epot = -214.037804111151 | etot = -173.332123617997 +939000 ekin = 20.3649856793841 | erot = 23.9090631210053 | epot = -214.809663951944 | etot = -170.535615151554 +940000 ekin = 20.9455103352144 | erot = 24.9039051347133 | epot = -215.699887091858 | etot = -169.850471621931 +941000 ekin = 22.0008473383399 | erot = 23.3113935488402 | epot = -216.614986710114 | etot = -171.302745822934 +942000 ekin = 21.6408089485804 | erot = 26.4701413664084 | epot = -217.436072618249 | etot = -169.32512230326 +943000 ekin = 22.0375713327493 | erot = 23.8525644765125 | epot = -218.064504556064 | etot = -172.174368746803 +944000 ekin = 21.3825689791004 | erot = 22.0065856356145 | epot = -218.486120233654 | etot = -175.096965618939 +945000 ekin = 20.850173972681 | erot = 21.1332702356783 | epot = -218.794495873448 | etot = -176.811051665089 +946000 ekin = 20.4139375222148 | erot = 23.6679631776017 | epot = -219.021459743601 | etot = -174.939559043785 +947000 ekin = 20.1906398813672 | erot = 26.5654138598139 | epot = -218.929211499128 | etot = -172.173157757947 +948000 ekin = 20.1586787090284 | erot = 25.3617860657906 | epot = -218.683588417106 | etot = -173.163123642287 +949000 ekin = 20.6015087780768 | erot = 24.0216151369725 | epot = -218.644352518059 | etot = -174.02122860301 +950000 ekin = 20.7471893785302 | erot = 25.3619181001311 | epot = -218.710402012473 | etot = -172.601294533811 +951000 ekin = 20.2569076833938 | erot = 27.0210577095201 | epot = -218.988213515806 | etot = -171.710248122892 +952000 ekin = 20.5584159627657 | erot = 27.2103033079755 | epot = -219.159574869077 | etot = -171.390855598336 +953000 ekin = 21.7412270180337 | erot = 25.7395142553205 | epot = -219.276981606574 | etot = -171.79624033322 +954000 ekin = 22.5769744101438 | erot = 23.3851809606138 | epot = -219.432021398479 | etot = -173.469866027721 +955000 ekin = 22.7540917406293 | erot = 24.0485022563637 | epot = -219.45122924006 | etot = -172.648635243067 +956000 ekin = 23.6959292084454 | erot = 24.2542500120269 | epot = -219.324912206847 | etot = -171.374732986375 +957000 ekin = 24.5172263085672 | erot = 24.1459598029485 | epot = -219.163645858039 | etot = -170.500459746523 +958000 ekin = 25.8225599553336 | erot = 23.6654996104887 | epot = -219.159019217903 | etot = -169.670959652081 +959000 ekin = 26.8068645926446 | erot = 25.0211786091659 | epot = -219.23531458736 | etot = -167.40727138555 +960000 ekin = 26.5999695579089 | erot = 25.6266836486181 | epot = -219.112393893106 | etot = -166.885740686579 +961000 ekin = 27.0539782988757 | erot = 26.1135586378242 | epot = -218.901327623641 | etot = -165.733790686941 +962000 ekin = 27.3128371491059 | erot = 25.6398136135623 | epot = -218.716820658053 | etot = -165.764169895385 +963000 ekin = 27.5776608737564 | erot = 24.2328598021347 | epot = -218.565342926505 | etot = -166.754822250614 +964000 ekin = 28.434847779201 | erot = 23.0688699860552 | epot = -218.32159079768 | etot = -166.817873032424 +965000 ekin = 27.9989611524549 | erot = 21.1729542648574 | epot = -217.935512501719 | etot = -168.763597084407 +966000 ekin = 28.1906276758125 | erot = 19.7596499447264 | epot = -217.551246311047 | etot = -169.600968690508 +967000 ekin = 28.1299488148111 | erot = 19.7764414549918 | epot = -217.022765960343 | etot = -169.11637569054 +968000 ekin = 27.2553372938565 | erot = 18.6432061694697 | epot = -216.345481598031 | etot = -170.446938134704 +969000 ekin = 27.3975194660702 | erot = 16.7046773675797 | epot = -215.471813515321 | etot = -171.369616681671 +970000 ekin = 26.2092304427085 | erot = 16.6741476212952 | epot = -214.618004397777 | etot = -171.734626333774 +971000 ekin = 25.4753520862258 | erot = 16.4961256389214 | epot = -213.774217411075 | etot = -171.802739685927 +972000 ekin = 25.1338150886746 | erot = 17.5885931811208 | epot = -212.941007560394 | etot = -170.218599290598 +973000 ekin = 23.9980459819068 | erot = 19.2413290657419 | epot = -212.209972657659 | etot = -168.97059761001 +974000 ekin = 23.1991915243631 | erot = 20.5621498503079 | epot = -211.643302372093 | etot = -167.881960997422 +975000 ekin = 22.0936708905994 | erot = 23.8925799416044 | epot = -211.258183683576 | etot = -165.271932851372 +976000 ekin = 21.5284614810504 | erot = 24.4823848282085 | epot = -210.871321753255 | etot = -164.860475443996 +977000 ekin = 20.9102492410769 | erot = 21.693728956875 | epot = -210.421620122539 | etot = -167.817641924587 +978000 ekin = 20.5534455754244 | erot = 21.4137671023852 | epot = -210.104378292213 | etot = -168.137165614403 +979000 ekin = 20.4475545334837 | erot = 21.7023482062785 | epot = -209.997680361419 | etot = -167.847777621657 +980000 ekin = 20.0153051482561 | erot = 22.1641624026467 | epot = -209.89453747175 | etot = -167.715069920847 +981000 ekin = 19.2553377922842 | erot = 21.6998257958764 | epot = -209.890607062706 | etot = -168.935443474545 +982000 ekin = 19.3602504755725 | erot = 22.71183002751 | epot = -209.817363885782 | etot = -167.7452833827 +983000 ekin = 19.9918630693289 | erot = 23.202269542363 | epot = -209.824553681854 | etot = -166.630421070162 +984000 ekin = 20.2229931630647 | erot = 22.783376358611 | epot = -209.980959689712 | etot = -166.974590168037 +985000 ekin = 20.1271575518484 | erot = 25.8324951123609 | epot = -210.176274954526 | etot = -164.216622290317 +986000 ekin = 19.8065574143083 | erot = 25.7086232557777 | epot = -210.259482005916 | etot = -164.74430133583 +987000 ekin = 19.8241962308738 | erot = 27.3477557937439 | epot = -210.338061448385 | etot = -163.166109423767 +988000 ekin = 20.5802327460373 | erot = 26.5177798191887 | epot = -210.374636605805 | etot = -163.276624040579 +989000 ekin = 19.8243827036663 | erot = 25.0249543132842 | epot = -210.405555790817 | etot = -165.556218773867 +990000 ekin = 19.6784859521663 | erot = 25.0211614919117 | epot = -210.536148192301 | etot = -165.836500748223 +991000 ekin = 19.8800072497794 | erot = 23.9545983908763 | epot = -210.811356988255 | etot = -166.976751347599 +992000 ekin = 19.9500698690931 | erot = 23.5129947805019 | epot = -211.184932089162 | etot = -167.721867439567 +993000 ekin = 18.937341089784 | erot = 23.1942485295875 | epot = -211.832628892927 | etot = -169.701039273555 +994000 ekin = 19.0566139838972 | erot = 23.5902607657524 | epot = -212.751294519113 | etot = -170.104419769464 +995000 ekin = 19.600538964917 | erot = 24.2017471939332 | epot = -213.671202895863 | etot = -169.868916737012 +996000 ekin = 20.3648160827738 | erot = 24.5056692824139 | epot = -214.567571801734 | etot = -169.697086436546 +997000 ekin = 20.6784197154575 | erot = 22.6383548571427 | epot = -215.397393210187 | etot = -172.080618637587 +998000 ekin = 21.27338897749 | erot = 21.4812766210868 | epot = -216.126312680602 | etot = -173.371647082025 +999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 +1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 + 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 +Loop time of 34.5573 on 4 procs for 1000000 steps with 26 atoms + +Performance: 42.653 ns/day, 0.563 hours/ns, 28937.471 timesteps/s, 752.374 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.103 | 15.989 | 27.026 | 161.4 | 46.27 +Bond | 0.3534 | 0.44646 | 0.54636 | 13.5 | 1.29 +Neigh | 0.007879 | 0.0080685 | 0.008218 | 0.1 | 0.02 +Comm | 4.2767 | 15.803 | 20.415 | 168.6 | 45.73 +Output | 0.084582 | 0.13406 | 0.15369 | 7.8 | 0.39 +Modify | 1.354 | 1.7988 | 2.2537 | 32.6 | 5.21 +Other | | 0.378 | | | 1.09 + +Nlocal: 6.5 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.25 ave 182 max 25 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:34 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 new file mode 100644 index 0000000000..6029ae601d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 11.92337812042065 2.1295 6.482800913 +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..4b03446769 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041996 | etot = -33.5644496937292 +2000 ekin = 16.6191649168148 | erot = 16.5684372137643 | epot = -66.7520518221218 | etot = -33.5644496915427 +3000 ekin = 16.9230904408655 | erot = 16.5204480451833 | epot = -67.0079881759689 | etot = -33.5644496899201 +4000 ekin = 17.2772162612592 | erot = 16.4986792932201 | epot = -67.3403452437718 | etot = -33.5644496892925 +5000 ekin = 17.6866959075726 | erot = 16.5050138456573 | epot = -67.7561594428213 | etot = -33.5644496895913 +6000 ekin = 18.1531343302965 | erot = 16.5325161302816 | epot = -68.2501001506517 | etot = -33.5644496900737 +7000 ekin = 18.6806534933141 | erot = 16.5738535187237 | epot = -68.818956701435 | etot = -33.5644496893973 +8000 ekin = 19.2766528199697 | erot = 16.626151587963 | epot = -69.4672540969566 | etot = -33.5644496890239 +9000 ekin = 19.946149039732 | erot = 16.690847598574 | epot = -70.2014463262322 | etot = -33.5644496879261 +10000 ekin = 20.6973181248475 | erot = 16.777296043853 | epot = -71.039063854855 | etot = -33.5644496861545 +11000 ekin = 21.5395226247921 | erot = 16.901420997199 | epot = -72.0053933083061 | etot = -33.564449686315 +12000 ekin = 22.4717498465051 | erot = 17.0791755563663 | epot = -73.1153750880499 | etot = -33.5644496851785 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816827 | etot = -33.5644496847025 +14000 ekin = 24.6044210071245 | erot = 17.6425688028836 | epot = -75.8114394947882 | etot = -33.56444968478 +15000 ekin = 25.7999389267744 | erot = 18.0453525578632 | epot = -77.4097411694883 | etot = -33.5644496848507 +16000 ekin = 27.0739775537122 | erot = 18.536114233291 | epot = -79.1745414730759 | etot = -33.5644496860726 +17000 ekin = 28.4119581304117 | erot = 19.1137262760957 | epot = -81.0901340949627 | etot = -33.5644496884552 +18000 ekin = 29.7909545183301 | erot = 19.7704759932753 | epot = -83.1258802031779 | etot = -33.5644496915724 +19000 ekin = 31.1831510307731 | erot = 20.4915974540493 | epot = -85.2391981805602 | etot = -33.5644496957377 +20000 ekin = 32.5560965367941 | erot = 21.2528351748732 | epot = -87.373381412572 | etot = -33.5644497009046 +21000 ekin = 33.8683309875658 | erot = 22.0156446407475 | epot = -89.4484253379449 | etot = -33.5644497096315 +22000 ekin = 35.0747510230856 | erot = 22.7306302808711 | epot = -91.3698310187507 | etot = -33.5644497147941 +23000 ekin = 36.1427935644225 | erot = 23.3543658008635 | epot = -93.0616090845418 | etot = -33.5644497192558 +24000 ekin = 37.0484240543208 | erot = 23.8536351256839 | epot = -94.4665089004153 | etot = -33.5644497204106 +25000 ekin = 37.7873483857424 | erot = 24.2156130941778 | epot = -95.567411199049 | etot = -33.5644497191288 +26000 ekin = 38.3695951222895 | erot = 24.4472028227108 | epot = -96.381247661283 | etot = -33.5644497162827 +27000 ekin = 38.814245199114 | erot = 24.569649643868 | epot = -96.948344555808 | etot = -33.564449712826 +28000 ekin = 39.1436511594776 | erot = 24.6108705414912 | epot = -97.318971410458 | etot = -33.5644497094892 +29000 ekin = 39.3799077053085 | erot = 24.5987493007987 | epot = -97.5431067127119 | etot = -33.5644497066047 +30000 ekin = 39.543718776792 | erot = 24.5572061990989 | epot = -97.6653746802846 | etot = -33.5644497043937 +31000 ekin = 39.6556538792218 | erot = 24.5025482878259 | epot = -97.7226518696589 | etot = -33.5644497026113 +32000 ekin = 39.7376908979138 | erot = 24.4447365565301 | epot = -97.7468771552206 | etot = -33.5644497007767 +33000 ekin = 39.8178410436032 | erot = 24.3917276701347 | epot = -97.7740184125893 | etot = -33.5644496988513 +34000 ekin = 39.9276187144877 | erot = 24.3494773308424 | epot = -97.8415457422145 | etot = -33.5644496968845 +35000 ekin = 40.0972017271435 | erot = 24.3220925820239 | epot = -97.9837440042528 | etot = -33.5644496950853 +36000 ekin = 40.3554758289771 | erot = 24.3121132861365 | epot = -98.2320388089549 | etot = -33.5644496938413 +37000 ekin = 40.725317224184 | erot = 24.3194531164605 | epot = -98.609220034252 | etot = -33.5644496936075 +38000 ekin = 41.218461457732 | erot = 24.3399425111004 | epot = -99.1228536635587 | etot = -33.5644496947263 +39000 ekin = 41.8315835745714 | erot = 24.3642621379406 | epot = -99.7602954097942 | etot = -33.5644496972823 +40000 ekin = 42.5444333388251 | erot = 24.3777906096196 | epot = -100.486673649663 | etot = -33.5644497012185 +41000 ekin = 43.3221534386109 | erot = 24.3619359806986 | epot = -101.248539124816 | etot = -33.5644497055066 +42000 ekin = 44.1232219530967 | erot = 24.2968159627003 | epot = -101.984487625365 | etot = -33.5644497095679 +43000 ekin = 44.9043008441337 | erot = 24.1647850477424 | epot = -102.633535604781 | etot = -33.5644497129045 +44000 ekin = 45.6258073685752 | erot = 23.953775477634 | epot = -103.144032561026 | etot = -33.5644497148168 +45000 ekin = 46.2557013508714 | erot = 23.6596129163789 | epot = -103.47976398388 | etot = -33.5644497166297 +46000 ekin = 46.7711396854557 | erot = 23.2746461161514 | epot = -103.610235519167 | etot = -33.5644497175602 +47000 ekin = 47.1576706465411 | erot = 22.7983985986745 | epot = -103.520518961436 | etot = -33.5644497162202 +48000 ekin = 47.4067411848222 | erot = 22.24189270691 | epot = -103.213083606728 | etot = -33.5644497149961 +49000 ekin = 47.5134307536666 | erot = 21.6212608371929 | epot = -102.699141303773 | etot = -33.5644497129138 +50000 ekin = 47.4750496002024 | erot = 20.9637753825411 | epot = -102.003274691403 | etot = -33.5644497086593 +51000 ekin = 47.2893433305646 | erot = 20.3140174296332 | epot = -101.16781046916 | etot = -33.5644497089623 +52000 ekin = 46.9527474071891 | erot = 19.68086855223 | epot = -100.198065668178 | etot = -33.5644497087592 +53000 ekin = 46.4669221029442 | erot = 19.0628634962126 | epot = -99.0942353064246 | etot = -33.5644497072679 +54000 ekin = 45.8347987943733 | erot = 18.4752794596827 | epot = -97.8745279599043 | etot = -33.5644497058483 +55000 ekin = 45.059031662863 | erot = 17.9341671577873 | epot = -96.5576485255764 | etot = -33.5644497049261 +56000 ekin = 44.1409291390452 | erot = 17.4520797326571 | epot = -95.1574585762239 | etot = -33.5644497045216 +57000 ekin = 43.0792908324212 | erot = 17.037334269452 | epot = -93.6810748066111 | etot = -33.5644497047379 +58000 ekin = 41.8704923540597 | erot = 16.6939394056073 | epot = -92.1288814650802 | etot = -33.5644497054133 +59000 ekin = 40.5509408803223 | erot = 16.4316140927959 | epot = -90.5470046657477 | etot = -33.5644496926295 +60000 ekin = 39.1975830612663 | erot = 16.2583411314114 | epot = -89.0203738856257 | etot = -33.5644496929479 +61000 ekin = 35.7114984384222 | erot = 15.7928074869524 | epot = -85.0687559055441 | etot = -33.5644499801694 +62000 ekin = 34.7372517507007 | erot = 15.809440909604 | epot = -84.1111427028021 | etot = -33.5644500424973 +63000 ekin = 35.8178089566977 | erot = 16.1653492511931 | epot = -85.5476088513045 | etot = -33.5644506434137 +64000 ekin = 34.869236370394 | erot = 16.1670101597177 | epot = -84.6006971860832 | etot = -33.5644506559716 +65000 ekin = 33.846449455543 | erot = 16.1402632189656 | epot = -83.5511633293454 | etot = -33.5644506548368 +66000 ekin = 32.7636419796955 | erot = 16.0751240440813 | epot = -82.4032166770506 | etot = -33.5644506532738 +67000 ekin = 31.6420680628872 | erot = 15.9705642956741 | epot = -81.1770830093356 | etot = -33.5644506507743 +68000 ekin = 30.5061166759946 | erot = 15.8342590047122 | epot = -79.9048263284351 | etot = -33.5644506477283 +69000 ekin = 29.3793899831114 | erot = 15.678409289176 | epot = -78.6222499180454 | etot = -33.564450645758 +70000 ekin = 28.284277797061 | erot = 15.5192251789805 | epot = -77.367953618708 | etot = -33.5644506426665 +71000 ekin = 27.2428007223107 | erot = 15.3775924468402 | epot = -76.1848438089708 | etot = -33.5644506398198 +72000 ekin = 26.2738583640461 | erot = 15.2738682128153 | epot = -75.1121772142973 | etot = -33.5644506374359 +73000 ekin = 25.3929266243307 | erot = 15.225238925301 | epot = -74.1826161852592 | etot = -33.5644506356275 +74000 ekin = 24.6118800235875 | erot = 15.2440811522995 | epot = -73.4204118109363 | etot = -33.5644506350493 +75000 ekin = 23.9285421197333 | erot = 15.2937064902868 | epot = -72.7866996078847 | etot = -33.5644509978647 +76000 ekin = 23.6014258497327 | erot = 14.5530249139084 | epot = -71.7189013877706 | etot = -33.5644506241296 +77000 ekin = 24.0021186681933 | erot = 14.66725562535 | epot = -72.2338249119969 | etot = -33.5644506184536 +78000 ekin = 23.7667117018407 | erot = 14.8821032755388 | epot = -72.2132655967916 | etot = -33.5644506194121 +79000 ekin = 23.6362408803388 | erot = 15.1573231058555 | epot = -72.3580146069914 | etot = -33.5644506207971 +80000 ekin = 23.6008292998118 | erot = 15.4801164769236 | epot = -72.6453963992449 | etot = -33.5644506225096 +81000 ekin = 23.6479278988449 | erot = 15.8366782045229 | epot = -73.0490567276759 | etot = -33.5644506243081 +82000 ekin = 23.7631958527379 | erot = 16.2135577483199 | epot = -73.5412042271318 | etot = -33.564450626074 +83000 ekin = 23.9313380513044 | erot = 16.5989137528036 | epot = -74.0947024318235 | etot = -33.5644506277155 +84000 ekin = 24.1405337461447 | erot = 16.9832739889227 | epot = -74.6882583637861 | etot = -33.5644506287187 +85000 ekin = 24.3851366362422 | erot = 17.3594190811811 | epot = -75.3090063475336 | etot = -33.5644506301102 +86000 ekin = 24.6499622429148 | erot = 17.7229731863063 | epot = -75.9373860604631 | etot = -33.5644506312419 +87000 ekin = 24.9195866966142 | erot = 18.0734917202568 | epot = -76.5575290489246 | etot = -33.5644506320536 +88000 ekin = 25.1793742014108 | erot = 18.4146339772126 | epot = -77.158458811171 | etot = -33.5644506325475 +89000 ekin = 25.4156568494618 | erot = 18.7539686693896 | epot = -77.7340761514978 | etot = -33.5644506326463 +90000 ekin = 25.609684003566 | erot = 19.1040901404673 | epot = -78.2782247770974 | etot = -33.564450633064 +91000 ekin = 25.7348417969789 | erot = 19.4865010462251 | epot = -78.7857934757922 | etot = -33.5644506325881 +92000 ekin = 25.7824117490226 | erot = 19.9168308436453 | epot = -79.2636932257737 | etot = -33.5644506331059 +93000 ekin = 25.7436484203098 | erot = 20.4015276208925 | epot = -79.7096266744475 | etot = -33.5644506332451 +94000 ekin = 25.610748739912 | erot = 20.9498819611228 | epot = -80.1250813342097 | etot = -33.564450633175 +95000 ekin = 25.3788454256151 | erot = 21.5718811146967 | epot = -80.5151771730825 | etot = -33.5644506327707 +96000 ekin = 25.0476635684712 | erot = 22.2778886106733 | epot = -80.8900028110714 | etot = -33.5644506319269 +97000 ekin = 24.6228037012614 | erot = 23.0785820232949 | epot = -81.2658363557903 | etot = -33.5644506312341 +98000 ekin = 24.116365030335 | erot = 23.980262455698 | epot = -81.6610781157446 | etot = -33.5644506297116 +99000 ekin = 23.5467601995519 | erot = 24.9897227937723 | epot = -82.1009336213321 | etot = -33.5644506280079 +100000 ekin = 22.9377076830261 | erot = 26.1125444287915 | epot = -82.6147027382494 | etot = -33.5644506264317 +101000 ekin = 22.3162402354139 | erot = 27.3495277986758 | epot = -83.2302186594579 | etot = -33.5644506253682 +102000 ekin = 21.7099673799574 | erot = 28.6941289887295 | epot = -83.9685469938778 | etot = -33.5644506251909 +103000 ekin = 21.1440927333159 | erot = 30.130413105192 | epot = -84.8389564646036 | etot = -33.5644506260957 +104000 ekin = 20.6390360732686 | erot = 31.6318076720637 | epot = -85.8352943737421 | etot = -33.5644506284097 +105000 ekin = 20.2097356178038 | erot = 33.1559511277913 | epot = -86.9301373769589 | etot = -33.5644506313638 +106000 ekin = 19.8659962936248 | erot = 34.6591523175119 | epot = -88.0895992442174 | etot = -33.5644506330807 +107000 ekin = 19.6196926152683 | erot = 36.100338989929 | epot = -89.2844822415662 | etot = -33.5644506363689 +108000 ekin = 19.4737764770476 | erot = 37.4404659123052 | epot = -90.4786930287931 | etot = -33.5644506394402 +109000 ekin = 19.4257211238038 | erot = 38.6395727467607 | epot = -91.629744515762 | etot = -33.5644506451975 +110000 ekin = 19.4643317381238 | erot = 39.6495422786812 | epot = -92.6783246653831 | etot = -33.5644506485781 +111000 ekin = 19.5812097010519 | erot = 40.4340503208693 | epot = -93.5797106732657 | etot = -33.5644506513445 +112000 ekin = 19.7688752467972 | erot = 40.9641614008033 | epot = -94.2974873012517 | etot = -33.5644506536512 +113000 ekin = 20.0199352606492 | erot = 41.223561768641 | epot = -94.8079476827741 | etot = -33.5644506534839 +114000 ekin = 20.3316783135505 | erot = 41.2208106095099 | epot = -95.1169395739246 | etot = -33.5644506508641 +115000 ekin = 20.7092934859859 | erot = 40.9902193450394 | epot = -95.2639634786059 | etot = -33.5644506475807 +116000 ekin = 21.1584070130099 | erot = 40.5711692188944 | epot = -95.2940268781066 | etot = -33.5644506462023 +117000 ekin = 21.6717401642325 | erot = 40.0068194492249 | epot = -95.2430102574753 | etot = -33.5644506440179 +118000 ekin = 22.2304498749719 | erot = 39.3449170917023 | epot = -95.1398176087352 | etot = -33.5644506420609 +119000 ekin = 22.8040322747547 | erot = 38.6279078104798 | epot = -94.9963907285559 | etot = -33.5644506433214 +120000 ekin = 23.3636455910815 | erot = 37.8733163419356 | epot = -94.801412577584 | etot = -33.564450644567 +121000 ekin = 23.888334247959 | erot = 37.0853024873726 | epot = -94.5380873807864 | etot = -33.5644506454549 +122000 ekin = 24.3628295450746 | erot = 36.261752125414 | epot = -94.1890323184781 | etot = -33.5644506479895 +123000 ekin = 24.7728939422985 | erot = 35.3896441641771 | epot = -93.7269887541641 | etot = -33.5644506476884 +124000 ekin = 25.1206142173508 | erot = 34.4655545655651 | epot = -93.1506194284814 | etot = -33.5644506455655 +125000 ekin = 25.4216604350097 | erot = 33.5035163209335 | epot = -92.4896273979244 | etot = -33.5644506419812 +126000 ekin = 25.6927735129491 | erot = 32.5281184075519 | epot = -91.785342561111 | etot = -33.56445064061 +127000 ekin = 25.9460883081172 | erot = 31.5650113724827 | epot = -91.0755503181662 | etot = -33.5644506375663 +128000 ekin = 26.1993872383141 | erot = 30.6366650539223 | epot = -90.4005029275325 | etot = -33.5644506352961 +129000 ekin = 26.4652741313034 | erot = 29.7610339508673 | epot = -89.7907587151 | etot = -33.5644506329293 +130000 ekin = 26.7486727551205 | erot = 28.9506137583613 | epot = -89.2637371464484 | etot = -33.5644506329667 +131000 ekin = 27.0469092029044 | erot = 28.2034442942497 | epot = -88.8148041302872 | etot = -33.5644506331331 +132000 ekin = 27.3542874865317 | erot = 27.5160813886976 | epot = -88.4348195084739 | etot = -33.5644506332445 +133000 ekin = 27.6627378161423 | erot = 26.8888107912285 | epot = -88.115999240573 | etot = -33.5644506332022 +134000 ekin = 27.9672923181963 | erot = 26.3214524159622 | epot = -87.8531953671591 | etot = -33.5644506330005 +135000 ekin = 28.2641150379083 | erot = 25.8141340320102 | epot = -87.6426997025991 | etot = -33.5644506326806 +136000 ekin = 28.5509978141388 | erot = 25.3673179322113 | epot = -87.4827663786189 | etot = -33.5644506322688 +137000 ekin = 28.825915909221 | erot = 24.9801644637638 | epot = -87.3705310053152 | etot = -33.5644506323304 +138000 ekin = 29.0842610649339 | erot = 24.6492546073933 | epot = -87.2979663044158 | etot = -33.5644506320886 +139000 ekin = 29.3272222877258 | erot = 24.3700782380065 | epot = -87.2617511574337 | etot = -33.5644506317014 +140000 ekin = 29.5579798491516 | erot = 24.1376580585779 | epot = -87.2600885391681 | etot = -33.5644506314386 +141000 ekin = 29.7799846346249 | erot = 23.9462429930569 | epot = -87.2906782589382 | etot = -33.5644506312564 +142000 ekin = 29.9959841884915 | erot = 23.7899704636026 | epot = -87.3504052833039 | etot = -33.5644506312098 +143000 ekin = 30.2070349127784 | erot = 23.6632996950641 | epot = -87.4347852391688 | etot = -33.5644506313262 +144000 ekin = 30.4118840029093 | erot = 23.5613798569338 | epot = -87.5377144914396 | etot = -33.5644506315964 +145000 ekin = 30.6068456872279 | erot = 23.4803656669067 | epot = -87.6516619861204 | etot = -33.5644506319858 +146000 ekin = 30.7861230778205 | erot = 23.4176420010718 | epot = -87.7682157113363 | etot = -33.564450632444 +147000 ekin = 30.9424364770385 | erot = 23.3719366394227 | epot = -87.8788237493778 | etot = -33.5644506329166 +148000 ekin = 31.0677916134912 | erot = 23.3433216080134 | epot = -87.9755638548586 | etot = -33.564450633354 +149000 ekin = 31.1542520331539 | erot = 23.3331254537123 | epot = -88.0518281205811 | etot = -33.5644506337149 +150000 ekin = 31.1946418128177 | erot = 23.3437996409507 | epot = -88.1028920877325 | etot = -33.5644506339642 +151000 ekin = 31.1838063839322 | erot = 23.3785936220168 | epot = -88.1268506397958 | etot = -33.5644506338469 +152000 ekin = 31.1202290278299 | erot = 23.4412183836703 | epot = -88.125898045246 | etot = -33.5644506337458 +153000 ekin = 31.0032553217637 | erot = 23.5372189789008 | epot = -88.1049249338467 | etot = -33.5644506331823 +154000 ekin = 30.8354559406746 | erot = 23.6729952126947 | epot = -88.072901786295 | etot = -33.5644506329257 +155000 ekin = 30.6186135870526 | erot = 23.8551009557647 | epot = -88.0381651751689 | etot = -33.5644506323515 +156000 ekin = 30.3571457582588 | erot = 24.0914721103742 | epot = -88.0130685002276 | etot = -33.5644506315946 +157000 ekin = 30.0574108500346 | erot = 24.3907046676056 | epot = -88.0125661484805 | etot = -33.5644506308403 +158000 ekin = 29.725675692331 | erot = 24.7625567196346 | epot = -88.0526830421764 | etot = -33.5644506302108 +159000 ekin = 29.3667041507893 | erot = 25.2124449846207 | epot = -88.1435997656297 | etot = -33.5644506302196 +160000 ekin = 28.9829375848235 | erot = 25.7406189361246 | epot = -88.2880071520098 | etot = -33.5644506310616 +161000 ekin = 28.5708031098605 | erot = 26.3449808633556 | epot = -88.4802346049489 | etot = -33.5644506317328 +162000 ekin = 28.1278607476035 | erot = 27.0188065006218 | epot = -88.7111178809852 | etot = -33.5644506327599 +163000 ekin = 27.6515523776407 | erot = 27.7508923428456 | epot = -88.9668953542076 | etot = -33.5644506337213 +164000 ekin = 27.1398166575402 | erot = 28.5265897115496 | epot = -89.2308570046128 | etot = -33.5644506355231 +165000 ekin = 26.5901801294065 | erot = 29.3236809534458 | epot = -89.478311720126 | etot = -33.5644506372737 +166000 ekin = 26.0027550423919 | erot = 30.1148491025849 | epot = -89.6820547838262 | etot = -33.5644506388494 +167000 ekin = 25.3815734826352 | erot = 30.8714146428653 | epot = -89.8174387656332 | etot = -33.5644506401327 +168000 ekin = 24.7338280126162 | erot = 31.5656853660149 | epot = -89.8639640196475 | etot = -33.5644506410165 +169000 ekin = 24.0691061638267 | erot = 32.1733410341194 | epot = -89.8068978394102 | etot = -33.5644506414641 +170000 ekin = 23.3986380903836 | erot = 32.6761770397884 | epot = -89.6392657713668 | etot = -33.5644506411948 +171000 ekin = 22.7350947047584 | erot = 33.0649339609198 | epot = -89.3644793058835 | etot = -33.5644506402053 +172000 ekin = 22.0927595064379 | erot = 33.3397459263013 | epot = -88.9969560711893 | etot = -33.5644506384501 +173000 ekin = 21.4881436133187 | erot = 33.5098602953101 | epot = -88.5624545444277 | etot = -33.5644506357989 +174000 ekin = 20.9424106184102 | erot = 33.5950638981363 | epot = -88.1019251458272 | etot = -33.5644506292807 +175000 ekin = 20.4887725385275 | erot = 33.6332952588425 | epot = -87.6865184248803 | etot = -33.5644506275103 +176000 ekin = 20.1459992745671 | erot = 33.6413286939806 | epot = -87.3517785947221 | etot = -33.5644506261744 +177000 ekin = 19.9273952403454 | erot = 33.6264319072445 | epot = -87.1182777732156 | etot = -33.5644506256257 +178000 ekin = 19.84052681153 | erot = 33.5862782738547 | epot = -86.9912557125122 | etot = -33.5644506271275 +179000 ekin = 19.8828425829422 | erot = 33.5043404166422 | epot = -86.9516336276486 | etot = -33.5644506280643 +180000 ekin = 20.0524881206256 | erot = 33.3671042345402 | epot = -86.9840429849155 | etot = -33.5644506297498 +181000 ekin = 20.3414841297343 | erot = 33.1581782006442 | epot = -87.0641129622508 | etot = -33.5644506318723 +182000 ekin = 20.7352057198233 | erot = 32.8612622822509 | epot = -87.1609186361483 | etot = -33.5644506340741 +183000 ekin = 21.2137106223656 | erot = 32.4647477949401 | epot = -87.2429090532129 | etot = -33.5644506359073 +184000 ekin = 21.753758772068 | erot = 31.9655803613331 | epot = -87.2837897705988 | etot = -33.5644506371977 +185000 ekin = 22.3286746031905 | erot = 31.370802203917 | epot = -87.2639274448021 | etot = -33.5644506376946 +186000 ekin = 22.9115100132914 | erot = 30.6990331536457 | epot = -87.1749938042645 | etot = -33.5644506373275 +187000 ekin = 23.4775030152646 | erot = 29.9792070479746 | epot = -87.0211606994591 | etot = -33.5644506362199 +188000 ekin = 24.0059463479979 | erot = 29.2469949106376 | epot = -86.8173918933481 | etot = -33.5644506347127 +189000 ekin = 24.4809955944256 | erot = 28.5392131436686 | epot = -86.5846593713985 | etot = -33.5644506333043 +190000 ekin = 24.8911658073154 | erot = 27.8871249849478 | epot = -86.3427414248055 | etot = -33.5644506325423 +191000 ekin = 25.2275609419593 | erot = 27.3101259966561 | epot = -86.1021375715933 | etot = -33.5644506329779 +192000 ekin = 25.4831011426815 | erot = 26.8121375634353 | epot = -85.8596893403699 | etot = -33.564450634253 +193000 ekin = 25.2930335715005 | erot = 26.6410891958414 | epot = -85.4985734034485 | etot = -33.5644506361066 +194000 ekin = 25.0352601614032 | erot = 26.6525265483622 | epot = -85.2522373921937 | etot = -33.5644506824282 +195000 ekin = 25.0363508840855 | erot = 26.2378500699517 | epot = -84.8386516236489 | etot = -33.5644506696116 +196000 ekin = 24.9648942549692 | erot = 25.78683024187 | epot = -84.3161751669041 | etot = -33.5644506700649 +197000 ekin = 24.820085073243 | erot = 25.3002719383723 | epot = -83.684807680623 | etot = -33.5644506690076 +198000 ekin = 24.617288458851 | erot = 24.7762496503728 | epot = -82.9579887758224 | etot = -33.5644506665986 +199000 ekin = 24.377048383026 | erot = 24.2259949153754 | epot = -82.1674939619447 | etot = -33.5644506635433 +200000 ekin = 24.1224360020296 | erot = 23.6691820640811 | epot = -81.3560687261525 | etot = -33.5644506600419 +201000 ekin = 23.8775516468454 | erot = 23.1291743985682 | epot = -80.5711767022417 | etot = -33.5644506568281 +202000 ekin = 23.6646103059715 | erot = 22.6276096876224 | epot = -79.8566706478819 | etot = -33.5644506542881 +203000 ekin = 23.5017139925529 | erot = 22.1809863327317 | epot = -79.2471509779019 | etot = -33.5644506526173 +204000 ekin = 23.4012931943585 | erot = 21.7992926193315 | epot = -78.7650364652111 | etot = -33.5644506515211 +205000 ekin = 23.3698442687714 | erot = 21.4883950765849 | epot = -78.4226899967129 | etot = -33.5644506513567 +206000 ekin = 23.4080277663789 | erot = 21.2503388252137 | epot = -78.2228172433636 | etot = -33.5644506517709 +207000 ekin = 23.510672424487 | erot = 21.0828853352428 | epot = -78.1580084122739 | etot = -33.564450652544 +208000 ekin = 23.6683534180495 | erot = 20.982792192542 | epot = -78.2155962640683 | etot = -33.5644506534769 +209000 ekin = 23.8319531636201 | erot = 20.8686960092813 | epot = -78.2650998050279 | etot = -33.5644506321265 +210000 ekin = 24.1634900876329 | erot = 20.8246815259854 | epot = -78.5526222834702 | etot = -33.5644506698519 +211000 ekin = 24.4545474928994 | erot = 20.8320949387436 | epot = -78.851093093408 | etot = -33.564450661765 +212000 ekin = 24.7210588846791 | erot = 20.8889178093565 | epot = -79.1744273565292 | etot = -33.5644506624935 +213000 ekin = 24.9762555918523 | erot = 20.9956570670851 | epot = -79.5363633251146 | etot = -33.5644506661772 +214000 ekin = 25.205483004635 | erot = 21.1345527593194 | epot = -79.904486430984 | etot = -33.5644506670296 +215000 ekin = 25.4055444850383 | erot = 21.2948000239929 | epot = -80.2647951765804 | etot = -33.5644506675491 +216000 ekin = 25.5773395549964 | erot = 21.4659469017795 | epot = -80.6077371248515 | etot = -33.5644506680756 +217000 ekin = 25.7224226233962 | erot = 21.6383314527683 | epot = -80.925204744665 | etot = -33.5644506685004 +218000 ekin = 25.8456307141035 | erot = 21.7996006617643 | epot = -81.2096820449061 | etot = -33.5644506690382 +219000 ekin = 25.952452354154 | erot = 21.9358336225146 | epot = -81.4527366463123 | etot = -33.5644506696437 +220000 ekin = 26.0480501371105 | erot = 22.0331400323315 | epot = -81.6456408394103 | etot = -33.5644506699683 +221000 ekin = 26.1377559920962 | erot = 22.0801399062532 | epot = -81.7823465685503 | etot = -33.5644506702008 +222000 ekin = 26.2262421156876 | erot = 22.0692633440645 | epot = -81.8599561297652 | etot = -33.5644506700131 +223000 ekin = 26.3184403630104 | erot = 21.9982474658179 | epot = -81.8811384982303 | etot = -33.564450669402 +224000 ekin = 26.4171271373366 | erot = 21.8710288815827 | epot = -81.8526066880995 | etot = -33.5644506691801 +225000 ekin = 26.5225389104573 | erot = 21.6965423523224 | epot = -81.7835319309186 | etot = -33.5644506681389 +226000 ekin = 26.7157923548661 | erot = 21.3119214437974 | epot = -81.5921644821821 | etot = -33.5644506835186 +227000 ekin = 27.2484396437667 | erot = 20.6374955150002 | epot = -81.4503858460625 | etot = -33.5644506872956 +228000 ekin = 27.5078528971351 | erot = 20.2748179574298 | epot = -81.3471215226841 | etot = -33.5644506681192 +229000 ekin = 27.631283055081 | erot = 19.9858964954828 | epot = -81.1816302175522 | etot = -33.5644506669884 +230000 ekin = 27.7676058404106 | erot = 19.7189438600699 | epot = -81.0510003675314 | etot = -33.5644506670509 +231000 ekin = 27.917189899564 | erot = 19.4851196432342 | epot = -80.9667602108556 | etot = -33.5644506680573 +232000 ekin = 28.075807909483 | erot = 19.2892055600532 | epot = -80.9294641380291 | etot = -33.5644506684929 +233000 ekin = 28.2354888581566 | erot = 19.1284398309955 | epot = -80.9283793559269 | etot = -33.5644506667748 +234000 ekin = 28.3953039485291 | erot = 19.0132859353528 | epot = -80.973040551359 | etot = -33.564450667477 +235000 ekin = 28.5569493494324 | erot = 18.9585387746561 | epot = -81.0799387921139 | etot = -33.5644506680254 +236000 ekin = 28.7166448189416 | erot = 18.9671002034007 | epot = -81.2481956904871 | etot = -33.5644506681447 +237000 ekin = 28.872502381955 | erot = 19.0433381874402 | epot = -81.4802912373653 | etot = -33.5644506679701 +238000 ekin = 29.0257746255756 | erot = 19.1916941122086 | epot = -81.7819194053224 | etot = -33.5644506675381 +239000 ekin = 29.1795842186668 | erot = 19.4168064167523 | epot = -82.1608413028715 | etot = -33.5644506674523 +240000 ekin = 29.3337146101792 | erot = 19.7090725309346 | epot = -82.6072378097604 | etot = -33.5644506686467 +241000 ekin = 29.4868078966917 | erot = 20.0596352267871 | epot = -83.1108937927889 | etot = -33.5644506693101 +242000 ekin = 29.6351003169272 | erot = 20.4605457842645 | epot = -83.6600967716849 | etot = -33.5644506704932 +243000 ekin = 29.8921802425096 | erot = 20.6958964400126 | epot = -84.1525273495103 | etot = -33.564450666988 +244000 ekin = 30.2594419587612 | erot = 20.9649617308285 | epot = -84.788854393917 | etot = -33.5644507043273 +245000 ekin = 30.3074620328552 | erot = 21.3089995007004 | epot = -85.1809122847552 | etot = -33.5644507511996 +246000 ekin = 30.6998172933386 | erot = 21.0861202554748 | epot = -85.3503880690327 | etot = -33.5644505202193 +247000 ekin = 31.265212405902 | erot = 21.7433599271637 | epot = -86.5730230769931 | etot = -33.5644507439274 +248000 ekin = 31.2039013197071 | erot = 22.3578318777868 | epot = -87.1261839419724 | etot = -33.5644507444785 +249000 ekin = 31.0628965882674 | erot = 22.9361503364564 | epot = -87.563497668308 | etot = -33.5644507435842 +250000 ekin = 30.8544219835531 | erot = 23.4738999845616 | epot = -87.8927727106375 | etot = -33.5644507425228 +251000 ekin = 30.5979929542296 | erot = 23.9732495372637 | epot = -88.1356932312788 | etot = -33.5644507397854 +252000 ekin = 30.3186084933056 | erot = 24.4470234326924 | epot = -88.3300826628224 | etot = -33.5644507368245 +253000 ekin = 30.041632868323 | erot = 24.9117142614227 | epot = -88.5177978639943 | etot = -33.5644507342486 +254000 ekin = 29.6651322242815 | erot = 25.3352238224839 | epot = -88.5648072260565 | etot = -33.5644511792912 +255000 ekin = 27.9972596305184 | erot = 25.343644566417 | epot = -86.9053550134241 | etot = -33.5644508164887 +256000 ekin = 27.4480536506913 | erot = 26.2038023386853 | epot = -87.216306790649 | etot = -33.5644508012725 +257000 ekin = 28.5107044680624 | erot = 27.5793602337782 | epot = -89.6545158780358 | etot = -33.5644511761952 +258000 ekin = 28.9485040029259 | erot = 27.9141399630899 | epot = -90.4270947739431 | etot = -33.5644508079274 +259000 ekin = 29.1923898091059 | erot = 28.2760336628035 | epot = -91.0328742825817 | etot = -33.5644508106723 +260000 ekin = 29.442065950707 | erot = 28.6795119902558 | epot = -91.6860287570451 | etot = -33.5644508160824 +261000 ekin = 29.6845039883856 | erot = 29.1068404636931 | epot = -92.3557952701953 | etot = -33.5644508181166 +262000 ekin = 29.8834680797666 | erot = 29.5461970802723 | epot = -92.9941159814128 | etot = -33.5644508213739 +263000 ekin = 30.015935190767 | erot = 29.964909738063 | epot = -93.545295753821 | etot = -33.5644508249909 +264000 ekin = 30.0524877647281 | erot = 30.3384906869061 | epot = -93.9554292801698 | etot = -33.5644508285355 +265000 ekin = 29.9659450397407 | erot = 30.6431999052832 | epot = -94.1735957766809 | etot = -33.564450831657 +266000 ekin = 29.7355380957518 | erot = 30.8554934502802 | epot = -94.1554823800682 | etot = -33.5644508340362 +267000 ekin = 29.350217253177 | erot = 30.9531552650149 | epot = -93.8678233536528 | etot = -33.564450835461 +268000 ekin = 28.8109215600445 | erot = 30.9159121160384 | epot = -93.2912845119314 | etot = -33.5644508358484 +269000 ekin = 28.131229902636 | erot = 30.7258800106364 | epot = -92.4215607498827 | etot = -33.5644508366102 +270000 ekin = 27.3365120331628 | erot = 30.3685462542785 | epot = -91.26950914197 | etot = -33.5644508545286 +271000 ekin = 26.4621552466787 | erot = 29.8348321072734 | epot = -89.8614382055512 | etot = -33.5644508515991 +272000 ekin = 25.5514537841055 | erot = 29.123871510934 | epot = -88.2397761425329 | etot = -33.5644508474934 +273000 ekin = 24.6528090193024 | erot = 28.2453291639207 | epot = -86.4625890256565 | etot = -33.5644508424334 +274000 ekin = 23.8212346502742 | erot = 27.2200000603037 | epot = -84.6056855414942 | etot = -33.5644508309163 +275000 ekin = 22.9729777889705 | erot = 26.0804823635512 | epot = -82.6179111121121 | etot = -33.5644509595905 +276000 ekin = 22.0549791971374 | erot = 24.8883860441513 | epot = -80.5078160553758 | etot = -33.5644508140871 +277000 ekin = 22.291845448694 | erot = 23.6844629884807 | epot = -79.540759443928 | etot = -33.5644510067533 +278000 ekin = 22.2933944834771 | erot = 22.3796695906392 | epot = -78.2375149019929 | etot = -33.5644508278766 +279000 ekin = 22.3659748250016 | erot = 21.1183819743967 | epot = -77.0488076287097 | etot = -33.5644508293114 +280000 ekin = 22.5183002078625 | erot = 19.9334324614308 | epot = -76.0161834966431 | etot = -33.5644508273498 +281000 ekin = 22.7529481191411 | erot = 18.8478601493348 | epot = -75.1652590940351 | etot = -33.5644508255591 +282000 ekin = 23.0795879184867 | erot = 17.8776966475211 | epot = -74.5217353872447 | etot = -33.564450821237 +283000 ekin = 23.5210121271307 | erot = 17.0345324476566 | epot = -74.1199953957228 | etot = -33.5644508209355 +284000 ekin = 24.07992475589 | erot = 16.3233784658841 | epot = -73.9677540517476 | etot = -33.5644508299736 +285000 ekin = 24.7785446246423 | erot = 15.7478244913642 | epot = -74.0908199422233 | etot = -33.5644508262167 +286000 ekin = 25.636838734536 | erot = 15.3047487827835 | epot = -74.5060383422483 | etot = -33.5644508249288 +287000 ekin = 26.6214548224706 | erot = 14.9922504829288 | epot = -75.1781561308958 | etot = -33.5644508254964 +288000 ekin = 27.7267158888572 | erot = 14.8012865017013 | epot = -76.0924532218297 | etot = -33.5644508312711 +289000 ekin = 28.8920167227279 | erot = 14.7169892845691 | epot = -77.1734568439386 | etot = -33.5644508366416 +290000 ekin = 30.0553666648387 | erot = 14.7251675417572 | epot = -78.3449850482589 | etot = -33.5644508416631 +291000 ekin = 31.1595769632387 | erot = 14.811929120259 | epot = -79.5359569290839 | etot = -33.5644508455862 +292000 ekin = 32.1608216689813 | erot = 14.9640713088845 | epot = -80.6893438261509 | etot = -33.564450848285 +293000 ekin = 33.0319319380177 | erot = 15.168173905447 | epot = -81.7645566935966 | etot = -33.5644508501319 +294000 ekin = 33.7599421346976 | erot = 15.4088106779812 | epot = -82.7332036642767 | etot = -33.5644508515979 +295000 ekin = 34.3413485939712 | erot = 15.667394334235 | epot = -83.5731937811218 | etot = -33.5644508529156 +296000 ekin = 34.7782829446776 | erot = 15.9229210434175 | epot = -84.26565484209 | etot = -33.5644508539949 +297000 ekin = 35.0767101392392 | erot = 16.1546669536439 | epot = -84.7958279474754 | etot = -33.5644508545923 +298000 ekin = 35.2457989813493 | erot = 16.3457320030339 | epot = -85.1559818389166 | etot = -33.5644508545334 +299000 ekin = 35.2970066855207 | erot = 16.4859983979522 | epot = -85.347455937312 | etot = -33.564450853839 +300000 ekin = 35.2422237261662 | erot = 16.5735941681655 | epot = -85.3802687470049 | etot = -33.5644508526733 +301000 ekin = 35.0916597610801 | erot = 16.6147820199824 | epot = -85.2708926322694 | etot = -33.5644508512069 +302000 ekin = 34.8528128910573 | erot = 16.6227287108408 | epot = -85.0399924514116 | etot = -33.5644508495135 +303000 ekin = 34.5312597670619 | erot = 16.6156181966414 | epot = -84.7113288113064 | etot = -33.5644508476031 +304000 ekin = 34.1313674341479 | erot = 16.6227567332271 | epot = -84.3185750111593 | etot = -33.5644508437843 +305000 ekin = 33.6571822643538 | erot = 16.6720234605616 | epot = -83.8936565670797 | etot = -33.5644508421643 +306000 ekin = 33.1151986332185 | erot = 16.7769746117161 | epot = -83.4566240858681 | etot = -33.5644508409335 +307000 ekin = 32.5134330702932 | erot = 16.9437629167783 | epot = -83.02164682739 | etot = -33.5644508403184 +308000 ekin = 31.8601474906921 | erot = 17.1694637372502 | epot = -82.5940620683754 | etot = -33.564450840433 +309000 ekin = 31.1628016434689 | erot = 17.4420089824522 | epot = -82.169261466886 | etot = -33.564450840965 +310000 ekin = 30.4284939703374 | erot = 17.7430091431839 | epot = -81.7359539560138 | etot = -33.5644508424925 +311000 ekin = 29.6636970637345 | erot = 18.0450727084457 | epot = -81.2732206157263 | etot = -33.5644508435461 +312000 ekin = 28.8763119838581 | erot = 18.3211026916569 | epot = -80.7618655199121 | etot = -33.5644508443971 +313000 ekin = 28.0757317032389 | erot = 18.5482322978723 | epot = -80.18841484566 | etot = -33.5644508445488 +314000 ekin = 27.2754576015478 | erot = 18.7102692133214 | epot = -79.5501776586848 | etot = -33.5644508438156 +315000 ekin = 26.492751287582 | erot = 18.8002978243514 | epot = -78.8574999542526 | etot = -33.5644508423192 +316000 ekin = 25.7476825207451 | erot = 18.8201859998617 | epot = -78.1323193609057 | etot = -33.5644508402989 +317000 ekin = 25.061490505917 | erot = 18.7788964667389 | epot = -77.4048378106934 | etot = -33.5644508380374 +318000 ekin = 24.4546904069621 | erot = 18.6903703700711 | epot = -76.70951161281 | etot = -33.5644508357768 +319000 ekin = 23.9454326767099 | erot = 18.5716676910327 | epot = -76.0815512014053 | etot = -33.5644508336627 +320000 ekin = 23.5484361619436 | erot = 18.4417359442066 | epot = -75.5546229378898 | etot = -33.5644508317396 +321000 ekin = 23.2745454667293 | erot = 18.3209670206422 | epot = -75.1599633173638 | etot = -33.5644508299923 +322000 ekin = 23.1307065451601 | erot = 18.2311244117378 | epot = -74.9262817853413 | etot = -33.5644508284434 +323000 ekin = 23.1199305196705 | erot = 18.1948729379475 | epot = -74.8792542848651 | etot = -33.5644508272471 +324000 ekin = 23.2402241372721 | erot = 18.2346442881315 | epot = -75.0393192521543 | etot = -33.5644508267507 +325000 ekin = 23.4710021373605 | erot = 18.3668956955574 | epot = -75.4023486642627 | etot = -33.5644508313448 +326000 ekin = 23.7795455091373 | erot = 18.5932769387736 | epot = -75.9372732824513 | etot = -33.5644508345405 +327000 ekin = 24.1343713309104 | erot = 18.9009306660405 | epot = -76.5997528364855 | etot = -33.5644508395347 +328000 ekin = 24.4953646019651 | erot = 19.2611055951325 | epot = -77.3209210429526 | etot = -33.564450845855 +329000 ekin = 24.8184483225885 | erot = 19.6309716495633 | epot = -78.0138708245784 | etot = -33.5644508524265 +330000 ekin = 25.064815357625 | erot = 19.9600875040515 | epot = -78.5893537191764 | etot = -33.5644508574999 +331000 ekin = 25.210138372085 | erot = 20.2008919381964 | epot = -78.9754811706065 | etot = -33.5644508603252 +332000 ekin = 25.2457706637465 | erot = 20.3248269292201 | epot = -79.1350484525863 | etot = -33.5644508596197 +333000 ekin = 25.1861890028038 | erot = 20.3296166390246 | epot = -79.0802564973891 | etot = -33.5644508555607 +334000 ekin = 25.0662190978875 | erot = 20.2399843242263 | epot = -78.8706542713047 | etot = -33.5644508491909 +335000 ekin = 24.9333683334916 | erot = 20.10098162188 | epot = -78.5988007973609 | etot = -33.5644508419894 +336000 ekin = 24.838111457398 | erot = 19.9670256543986 | epot = -78.3695879471494 | etot = -33.5644508353528 +337000 ekin = 24.8247545149941 | erot = 19.8908557634947 | epot = -78.2800611092981 | etot = -33.5644508308092 +338000 ekin = 24.9246805340852 | erot = 19.9088859975653 | epot = -78.3980173596517 | etot = -33.5644508280012 +339000 ekin = 25.1522743468773 | erot = 20.043365846553 | epot = -78.7600910207995 | etot = -33.5644508273693 +340000 ekin = 25.5040328013693 | erot = 20.306324357249 | epot = -79.3748079873049 | etot = -33.5644508286866 +341000 ekin = 25.9593882031618 | erot = 20.6972938179444 | epot = -80.2211328525995 | etot = -33.5644508314932 +342000 ekin = 26.4842114254738 | erot = 21.2060406180888 | epot = -81.2547028788679 | etot = -33.5644508353053 +343000 ekin = 27.0356929912357 | erot = 21.815327972342 | epot = -82.4154718031651 | etot = -33.5644508395875 +344000 ekin = 27.5676973344761 | erot = 22.5033872894512 | epot = -83.6355354677601 | etot = -33.5644508438328 +345000 ekin = 28.0359749646807 | erot = 23.2463366467675 | epot = -84.8467624590903 | etot = -33.5644508476421 +346000 ekin = 28.4026013552871 | erot = 24.0201112992161 | epot = -85.9871635052192 | etot = -33.564450850716 +347000 ekin = 28.6398915194528 | erot = 24.8020103746231 | epot = -87.0063527467572 | etot = -33.5644508526813 +348000 ekin = 28.7326075377482 | erot = 25.5714490942921 | epot = -87.8685074860267 | etot = -33.5644508539863 +349000 ekin = 28.6752584344036 | erot = 26.3100180841384 | epot = -88.549727373061 | etot = -33.564450854519 +350000 ekin = 28.4730637357079 | erot = 27.0009502159031 | epot = -89.038464806185 | etot = -33.564450854574 +351000 ekin = 28.1395378484453 | erot = 27.6270646736909 | epot = -89.3310533767997 | etot = -33.5644508546635 +352000 ekin = 27.692958073856 | erot = 28.1676652362281 | epot = -89.4250741653402 | etot = -33.5644508552561 +353000 ekin = 27.1526950366525 | erot = 28.5958100264823 | epot = -89.3129559196985 | etot = -33.5644508565636 +354000 ekin = 26.5365141387121 | erot = 28.8781341171817 | epot = -88.9790991141991 | etot = -33.5644508583052 +355000 ekin = 25.8598799836129 | erot = 28.9793031096872 | epot = -88.4036339528938 | etot = -33.5644508595937 +356000 ekin = 25.1375717946229 | erot = 28.8722956885124 | epot = -87.5743183424417 | etot = -33.5644508593064 +357000 ekin = 24.3868741548633 | erot = 28.5495289601074 | epot = -86.5008539716514 | etot = -33.5644508566807 +358000 ekin = 23.6300778926751 | erot = 28.0297879776407 | epot = -85.2243167221727 | etot = -33.5644508518569 +359000 ekin = 22.8939201469052 | erot = 27.355677035979 | epot = -83.8140480288444 | etot = -33.5644508459602 +360000 ekin = 22.206578007299 | erot = 26.5834479666855 | epot = -82.3544768140201 | etot = -33.5644508400356 +361000 ekin = 21.5986345635157 | erot = 25.7744654426823 | epot = -80.9375508370781 | etot = -33.5644508308802 +362000 ekin = 21.1083260621075 | erot = 24.989507840829 | epot = -79.6622847317925 | etot = -33.564450828856 +363000 ekin = 20.7375100619836 | erot = 24.2576398932737 | epot = -78.5596007834521 | etot = -33.5644508281948 +364000 ekin = 20.476003367975 | erot = 23.5946470163905 | epot = -77.635101212758 | etot = -33.5644508283926 +365000 ekin = 20.3079089893725 | erot = 23.009513896542 | epot = -76.8818737148766 | etot = -33.5644508289621 +366000 ekin = 20.2147979335995 | erot = 22.508371935773 | epot = -76.2876206988782 | etot = -33.5644508295058 +367000 ekin = 20.1786185360397 | erot = 22.0973297018217 | epot = -75.8403990676851 | etot = -33.5644508298237 +368000 ekin = 20.1837486799222 | erot = 21.7835270635243 | epot = -75.5317265733032 | etot = -33.5644508298567 +369000 ekin = 20.2182310118282 | erot = 21.574738818764 | epot = -75.3574206602716 | etot = -33.5644508296795 +370000 ekin = 20.2742556079065 | erot = 21.4781104693876 | epot = -75.3168169068296 | etot = -33.5644508295354 +371000 ekin = 20.3477066126427 | erot = 21.4982876398118 | epot = -75.4104450815928 | etot = -33.5644508291383 +372000 ekin = 20.4391769085492 | erot = 21.6370751258624 | epot = -75.6407028633193 | etot = -33.5644508289077 +373000 ekin = 20.5523906693865 | erot = 21.8921389377599 | epot = -76.0089804360328 | etot = -33.5644508288864 +374000 ekin = 20.6947607298497 | erot = 22.2561865203504 | epot = -76.5153980788613 | etot = -33.5644508286612 +375000 ekin = 20.8734352289465 | erot = 22.7176361068345 | epot = -77.1555221652783 | etot = -33.5644508294973 +376000 ekin = 21.089493504449 | erot = 23.2620769848747 | epot = -77.9160213199094 | etot = -33.5644508305857 +377000 ekin = 21.3446674636834 | erot = 23.8720082855239 | epot = -78.7811265807323 | etot = -33.5644508315251 +378000 ekin = 21.64248542288 | erot = 24.5275644040167 | epot = -79.7345006597438 | etot = -33.5644508328471 +379000 ekin = 21.9906215820674 | erot = 25.2058289791334 | epot = -80.760901395464 | etot = -33.5644508342632 +380000 ekin = 22.3975872844685 | erot = 25.8799316875408 | epot = -81.8419698098752 | etot = -33.5644508378659 +381000 ekin = 22.8474625363943 | erot = 26.5196756829191 | epot = -82.9315890607488 | etot = -33.5644508414354 +382000 ekin = 23.3214968284424 | erot = 27.0935868814443 | epot = -83.9795345552253 | etot = -33.5644508453386 +383000 ekin = 23.7989486472446 | erot = 27.5682880226977 | epot = -84.9316875190629 | etot = -33.5644508491206 +384000 ekin = 24.2602946690265 | erot = 27.9101784190738 | epot = -85.7349239404018 | etot = -33.5644508523015 +385000 ekin = 24.6909701694311 | erot = 28.0892515731128 | epot = -86.3446725966466 | etot = -33.5644508541027 +386000 ekin = 25.0758089633983 | erot = 28.0812872789257 | epot = -86.7215471012156 | etot = -33.5644508588916 +387000 ekin = 25.3886917944075 | erot = 27.8683599140167 | epot = -86.8215025662873 | etot = -33.5644508578631 +388000 ekin = 25.6321888108903 | erot = 27.4567876604955 | epot = -86.6534273266304 | etot = -33.5644508552446 +389000 ekin = 25.8173007945516 | erot = 26.8690369422729 | epot = -86.2507885889323 | etot = -33.5644508521078 +390000 ekin = 25.9562629244357 | erot = 26.1386991559259 | epot = -85.6594129285287 | etot = -33.5644508481671 +391000 ekin = 26.0625510048269 | erot = 25.3050096521924 | epot = -84.9320115015289 | etot = -33.5644508445096 +392000 ekin = 26.1477279258622 | erot = 24.4077754077168 | epot = -84.1199541750021 | etot = -33.5644508414231 +393000 ekin = 26.2207009126332 | erot = 23.4862823971765 | epot = -83.2714341487272 | etot = -33.5644508389175 +394000 ekin = 26.2880235523287 | erot = 22.5776047859249 | epot = -82.4300791763575 | etot = -33.5644508381039 +395000 ekin = 26.3461327830984 | erot = 21.6992206106144 | epot = -81.6098042311068 | etot = -33.564450837394 +396000 ekin = 26.3925769143903 | erot = 20.8648963380663 | epot = -80.8219240890407 | etot = -33.5644508365841 +397000 ekin = 26.428035758933 | erot = 20.0875980485209 | epot = -80.0800846430096 | etot = -33.5644508355556 +398000 ekin = 26.456826416021 | erot = 19.3805747697538 | epot = -79.4018520200386 | etot = -33.5644508342638 +399000 ekin = 26.486391084066 | erot = 18.7576183807505 | epot = -78.8084602983018 | etot = -33.5644508334853 +400000 ekin = 26.5240355653678 | erot = 18.2309165845048 | epot = -78.3194029820227 | etot = -33.5644508321501 +401000 ekin = 26.5785515874793 | erot = 17.8133011772033 | epot = -77.9563035960443 | etot = -33.5644508313617 +402000 ekin = 26.6553316875252 | erot = 17.514632436928 | epot = -77.734414956193 | etot = -33.5644508317398 +403000 ekin = 26.7508441445099 | erot = 17.3369800813554 | epot = -77.652275059838 | etot = -33.5644508339727 +404000 ekin = 26.847889984788 | erot = 17.2703664407998 | epot = -77.6827072638883 | etot = -33.5644508383005 +405000 ekin = 26.913648151536 | erot = 17.2906409832311 | epot = -77.7687399796104 | etot = -33.5644508448433 +406000 ekin = 26.902674398225 | erot = 17.3519919760325 | epot = -77.8191172252429 | etot = -33.5644508509854 +407000 ekin = 26.7697793194821 | erot = 17.4151352557073 | epot = -77.7493654299019 | etot = -33.5644508547125 +408000 ekin = 26.4852107134516 | erot = 17.4599310842078 | epot = -77.5095926523416 | etot = -33.5644508546822 +409000 ekin = 26.0447937750069 | erot = 17.489715636437 | epot = -77.0989602629569 | etot = -33.5644508515129 +410000 ekin = 25.4686689668068 | erot = 17.525308599665 | epot = -76.5584284134685 | etot = -33.5644508469967 +411000 ekin = 24.7901856107123 | erot = 17.5925678630378 | epot = -75.9472043167211 | etot = -33.5644508429709 +412000 ekin = 24.0429450725907 | erot = 17.7112262982761 | epot = -75.3186222112118 | etot = -33.5644508403449 +413000 ekin = 23.2530709445256 | erot = 17.8904894596477 | epot = -74.7080112432066 | etot = -33.5644508390334 +414000 ekin = 22.4380957573478 | erot = 18.1309089877695 | epot = -74.1334555836572 | etot = -33.5644508385398 +415000 ekin = 21.6095002976116 | erot = 18.4284521142751 | epot = -73.602403250255 | etot = -33.5644508383683 +416000 ekin = 20.7759703157875 | erot = 18.7780315269414 | epot = -73.1184526809263 | etot = -33.5644508381974 +417000 ekin = 19.9459219947443 | erot = 19.1754390641456 | epot = -72.6858118967654 | etot = -33.5644508378755 +418000 ekin = 19.1290603146812 | erot = 19.6178812354861 | epot = -72.3113923875162 | etot = -33.5644508373488 +419000 ekin = 18.337241174772 | erot = 20.1037315119174 | epot = -72.0054235233031 | etot = -33.5644508366137 +420000 ekin = 17.5848708568132 | erot = 20.6319495840779 | epot = -71.7812712766011 | etot = -33.56445083571 +421000 ekin = 16.8888669767983 | erot = 21.2012508779721 | epot = -71.654568689522 | etot = -33.5644508347516 +422000 ekin = 16.2680311854784 | erot = 21.8088345390476 | epot = -71.6413165584825 | etot = -33.5644508339565 +423000 ekin = 15.7416423467535 | erot = 22.4484657014465 | epot = -71.7545588818543 | etot = -33.5644508336543 +424000 ekin = 15.3271568811325 | erot = 23.1079611162026 | epot = -71.9995688315969 | etot = -33.5644508342617 +425000 ekin = 15.0370245443348 | erot = 23.7664993128454 | epot = -72.3679746933972 | etot = -33.564450836217 +426000 ekin = 14.8748792453187 | erot = 24.3924933231442 | epot = -72.8318234082976 | etot = -33.5644508398346 +427000 ekin = 14.832039809902 | erot = 24.9432466995696 | epot = -73.3397373544821 | etot = -33.5644508450105 +428000 ekin = 14.8863924965724 | erot = 25.3682827941945 | epot = -73.8191261416202 | etot = -33.5644508508533 +429000 ekin = 15.0062259695096 | erot = 25.6182665544711 | epot = -74.1889433796231 | etot = -33.5644508556425 +430000 ekin = 15.1595389321706 | erot = 25.6590201133014 | epot = -74.3830099029893 | etot = -33.5644508575173 +431000 ekin = 15.3249133699301 | erot = 25.4851984008896 | epot = -74.3745626264541 | etot = -33.5644508556344 +432000 ekin = 15.4974987577291 | erot = 25.1253113466907 | epot = -74.1872609551818 | etot = -33.564450850762 +433000 ekin = 15.6867402477113 | erot = 24.6339851579825 | epot = -73.8851762504141 | etot = -33.5644508447203 +434000 ekin = 15.9084789524794 | erot = 24.0759117528502 | epot = -73.5488415445721 | etot = -33.5644508392426 +435000 ekin = 16.1769022059295 | erot = 23.5103596607615 | epot = -73.2517127019844 | etot = -33.5644508352934 +436000 ekin = 16.4997173059121 | erot = 22.982276516596 | epot = -73.0464446556282 | etot = -33.5644508331201 +437000 ekin = 16.8769806267692 | erot = 22.5199344326914 | epot = -72.9613658918858 | etot = -33.5644508324252 +438000 ekin = 17.3021259571189 | erot = 22.1372453982692 | epot = -73.0038221882045 | etot = -33.5644508328165 +439000 ekin = 17.7637229038904 | erot = 21.8373393625555 | epot = -73.1655131003915 | etot = -33.5644508339456 +440000 ekin = 18.2471223979642 | erot = 21.6157595595105 | epot = -73.4273327930288 | etot = -33.5644508355542 +441000 ekin = 18.7357201395202 | erot = 21.4628710845264 | epot = -73.7630420615274 | etot = -33.5644508374808 +442000 ekin = 19.2118878212758 | erot = 21.3654515420967 | epot = -74.1417902029639 | etot = -33.5644508395913 +443000 ekin = 19.6577318124847 | erot = 21.3079015376766 | epot = -74.53008419193 | etot = -33.5644508417687 +444000 ekin = 20.0558238633514 | erot = 21.2733344148632 | epot = -74.8936091221088 | etot = -33.5644508438943 +445000 ekin = 20.3899893912765 | erot = 21.2445884062657 | epot = -75.1990286433742 | etot = -33.564450845832 +446000 ekin = 20.6461236044623 | erot = 21.2052857367731 | epot = -75.4158601887455 | etot = -33.5644508475101 +447000 ekin = 20.8131102288242 | erot = 21.1405154512163 | epot = -75.5180765281394 | etot = -33.5644508480989 +448000 ekin = 20.8836321566285 | erot = 21.0415726580739 | epot = -75.4896556637134 | etot = -33.564450849011 +449000 ekin = 20.8549766397521 | erot = 20.9006105485552 | epot = -75.3200380377527 | etot = -33.5644508494454 +450000 ekin = 20.7289995990038 | erot = 20.7094982244637 | epot = -75.0029486728388 | etot = -33.5644508493713 +451000 ekin = 20.5121237021944 | erot = 20.4634057687326 | epot = -74.5399803196977 | etot = -33.5644508487708 +452000 ekin = 20.2152499009175 | erot = 20.1611428754593 | epot = -73.9408436240171 | etot = -33.5644508476403 +453000 ekin = 19.8534700766569 | erot = 19.8054562088314 | epot = -73.2233771314871 | etot = -33.5644508459988 +454000 ekin = 19.4456214293028 | erot = 19.4031472753521 | epot = -72.4132195485558 | etot = -33.5644508439009 +455000 ekin = 19.013720522958 | erot = 18.9648723131976 | epot = -71.5430436775731 | etot = -33.5644508414174 +456000 ekin = 18.5823093301098 | erot = 18.5046119868785 | epot = -70.6513721556565 | etot = -33.5644508386682 +457000 ekin = 18.1775784950835 | erot = 18.0385547552667 | epot = -69.78058408621 | etot = -33.5644508358598 +458000 ekin = 17.8262193053526 | erot = 17.5834820270548 | epot = -68.9741521653779 | etot = -33.5644508329705 +459000 ekin = 17.5544328315452 | erot = 17.1574115033618 | epot = -68.2762951652654 | etot = -33.5644508303584 +460000 ekin = 17.3857834994296 | erot = 16.7769882364438 | epot = -67.7272225641225 | etot = -33.5644508282491 +461000 ekin = 17.3389537757626 | erot = 16.455973724737 | epot = -67.3593783273661 | etot = -33.5644508268665 +462000 ekin = 17.4254421541841 | erot = 16.2041333991817 | epot = -67.1940263797602 | etot = -33.5644508263943 +463000 ekin = 17.6475549838229 | erot = 16.0264214063364 | epot = -67.2384272171003 | etot = -33.564450826941 +464000 ekin = 17.9971528391881 | erot = 15.9226257283447 | epot = -67.4842293960243 | etot = -33.5644508284914 +465000 ekin = 18.4555654856042 | erot = 15.8876205732821 | epot = -67.9076368897882 | etot = -33.5644508309019 +466000 ekin = 18.994833816268 | erot = 15.9122553308001 | epot = -68.4715399809881 | etot = -33.56445083392 +467000 ekin = 19.5800987880665 | erot = 15.9847161184822 | epot = -69.1292657437925 | etot = -33.5644508372437 +468000 ekin = 20.1726645576357 | erot = 16.092033474867 | epot = -69.8291488730892 | etot = -33.5644508405865 +469000 ekin = 20.7331520539173 | erot = 16.2213910260308 | epot = -70.5189939236682 | etot = -33.5644508437201 +470000 ekin = 21.2242791251891 | erot = 16.3610502015494 | epot = -71.1497801732201 | etot = -33.5644508464816 +471000 ekin = 21.6130740295016 | erot = 16.5009517692281 | epot = -71.6784766474807 | etot = -33.5644508487511 +472000 ekin = 21.8725913830426 | erot = 16.6332178546314 | epot = -72.0702600880887 | etot = -33.5644508504148 +473000 ekin = 21.9833185471591 | erot = 16.7527436323979 | epot = -72.3005130309141 | etot = -33.5644508513571 +474000 ekin = 21.9344099206197 | erot = 16.8578720765084 | epot = -72.3567328486035 | etot = -33.5644508514753 +475000 ekin = 21.7247480854268 | erot = 16.9509439426178 | epot = -72.2401428787492 | etot = -33.5644508507046 +476000 ekin = 21.3637036554458 | erot = 17.0384540155613 | epot = -71.9666085200589 | etot = -33.5644508490518 +477000 ekin = 20.8713853163245 | erot = 17.1305938642667 | epot = -71.5664300271903 | etot = -33.5644508465991 +478000 ekin = 20.278105615873 | erot = 17.2401904856046 | epot = -71.0827469450555 | etot = -33.5644508435779 +479000 ekin = 19.6228148922665 | erot = 17.3807417056378 | epot = -70.568007438203 | etot = -33.5644508402987 +480000 ekin = 18.9501924820064 | erot = 17.5641098022629 | epot = -70.0787531214702 | etot = -33.5644508372009 +481000 ekin = 18.3063999207717 | erot = 17.7978626898958 | epot = -69.6687134454551 | etot = -33.5644508347876 +482000 ekin = 17.7338800308325 | erot = 18.0826185785594 | epot = -69.3809494429303 | etot = -33.5644508335384 +483000 ekin = 17.2661333869276 | erot = 18.4098565339483 | epot = -69.240440754661 | etot = -33.5644508337851 +484000 ekin = 16.9123469725788 | erot = 18.5839236849874 | epot = -69.0607216152016 | etot = -33.5644509576354 +485000 ekin = 17.2473052114824 | erot = 17.4463141951386 | epot = -68.2580700313457 | etot = -33.5644506247246 +486000 ekin = 18.3155143091698 | erot = 17.1832730976792 | epot = -69.0632384225994 | etot = -33.5644510157505 +487000 ekin = 18.1324826614411 | erot = 17.2801627137661 | epot = -68.97709615336 | etot = -33.5644507781527 +488000 ekin = 18.065066671032 | erot = 17.4264266856946 | epot = -69.0559441347504 | etot = -33.5644507780238 +489000 ekin = 18.1230207571896 | erot = 17.62013699274 | epot = -69.3076085290087 | etot = -33.5644507790791 +490000 ekin = 18.2959502060246 | erot = 17.8551924365762 | epot = -69.7155934233775 | etot = -33.5644507807768 +491000 ekin = 18.5602651979885 | erot = 18.1239992625185 | epot = -70.2487152439638 | etot = -33.5644507834568 +492000 ekin = 18.8855238698909 | erot = 18.4159985147992 | epot = -70.8659731703599 | etot = -33.5644507856698 +493000 ekin = 19.2395352565568 | erot = 18.728264479198 | epot = -71.5322505227183 | etot = -33.5644507869634 +494000 ekin = 19.5921246700955 | erot = 19.0689157919617 | epot = -72.2254912499723 | etot = -33.564450787915 +495000 ekin = 19.0728202093635 | erot = 18.9158482409358 | epot = -71.553118977483 | etot = -33.5644505271837 +496000 ekin = 19.8797920565295 | erot = 18.7380967908333 | epot = -72.1823393794609 | etot = -33.5644505320982 +497000 ekin = 21.3129327566087 | erot = 19.2208596910155 | epot = -74.0982428018017 | etot = -33.5644503541775 +498000 ekin = 21.3264694811286 | erot = 19.7980335585692 | epot = -74.6889533936585 | etot = -33.5644503539607 +499000 ekin = 21.2778907742156 | erot = 20.4793064458065 | epot = -75.3216475743002 | etot = -33.5644503542781 +500000 ekin = 21.1661916282903 | erot = 21.2581781223902 | epot = -75.988820105787 | etot = -33.5644503551065 +501000 ekin = 20.9926825375652 | erot = 22.1178388255783 | epot = -76.6749717195959 | etot = -33.5644503564525 +502000 ekin = 20.7610606941479 | erot = 23.0317414653473 | epot = -77.3572525175607 | etot = -33.5644503580655 +503000 ekin = 20.4798770188399 | erot = 23.9650377707536 | epot = -78.0093651497042 | etot = -33.5644503601106 +504000 ekin = 20.1546807719764 | erot = 24.8789199645846 | epot = -78.5980510989298 | etot = -33.5644503623688 +505000 ekin = 19.7897861052766 | erot = 25.7326258924132 | epot = -79.0868623624994 | etot = -33.5644503648096 +506000 ekin = 19.3875459003549 | erot = 26.4882337371013 | epot = -79.4402300038003 | etot = -33.564450366344 +507000 ekin = 18.9527707503713 | erot = 27.1161379584882 | epot = -79.6333590756734 | etot = -33.5644503668138 +508000 ekin = 18.4930541127617 | erot = 27.6003825990922 | epot = -79.6578870777478 | etot = -33.5644503658939 +509000 ekin = 18.0182547166152 | erot = 27.9414911095304 | epot = -79.5241961902308 | etot = -33.5644503640852 +510000 ekin = 17.5239659446583 | erot = 28.1499521523349 | epot = -79.2383684583427 | etot = -33.5644503613495 +511000 ekin = 17.0202767588224 | erot = 28.2490270330593 | epot = -78.8337541499512 | etot = -33.5644503580695 +512000 ekin = 16.5245718006517 | erot = 28.2698315419544 | epot = -78.3588536974674 | etot = -33.5644503548613 +513000 ekin = 16.0539184296555 | erot = 28.2435719405511 | epot = -77.8619407224233 | etot = -33.5644503522167 +514000 ekin = 15.6229539751463 | erot = 28.1963871950865 | epot = -77.3837915206358 | etot = -33.564450350403 +515000 ekin = 15.2424792420144 | erot = 28.1464443105655 | epot = -76.9533739021307 | etot = -33.5644503495508 +516000 ekin = 14.9188926056263 | erot = 28.102754035252 | epot = -76.5860969902898 | etot = -33.5644503494115 +517000 ekin = 14.6543809151572 | erot = 28.0678237290645 | epot = -76.286654994032 | etot = -33.5644503498102 +518000 ekin = 14.4476572455448 | erot = 28.0395642675265 | epot = -76.0516718635495 | etot = -33.5644503504781 +519000 ekin = 14.2950490439313 | erot = 28.0138489409074 | epot = -75.8733483359815 | etot = -33.5644503511427 +520000 ekin = 14.1917488336712 | erot = 27.9870813583917 | epot = -75.7432805436438 | etot = -33.564450351581 +521000 ekin = 14.1329830510129 | erot = 27.9581295478616 | epot = -75.6555629505529 | etot = -33.5644503516784 +522000 ekin = 14.1002586402904 | erot = 27.7732671764717 | epot = -75.4379761963452 | etot = -33.5644503795831 +523000 ekin = 14.1969588160089 | erot = 27.1027118580652 | epot = -74.8641209749246 | etot = -33.5644503008506 +524000 ekin = 14.7378402614501 | erot = 26.616408914504 | epot = -74.9186994724366 | etot = -33.5644502964825 +525000 ekin = 15.506867285083 | erot = 26.5883544533635 | epot = -75.6596721107952 | etot = -33.5644503723486 +526000 ekin = 15.8574449977295 | erot = 26.6724957238465 | epot = -76.0943910941999 | etot = -33.5644503726239 +527000 ekin = 16.0112069682755 | erot = 26.735509894999 | epot = -76.3111672365705 | etot = -33.5644503732961 +528000 ekin = 16.1641744091399 | erot = 26.794797881151 | epot = -76.5234226642097 | etot = -33.5644503739187 +529000 ekin = 16.3159009762014 | erot = 26.8380825380496 | epot = -76.7184338885631 | etot = -33.564450374312 +530000 ekin = 16.4667477211871 | erot = 26.8553312025443 | epot = -76.8865292981414 | etot = -33.5644503744099 +531000 ekin = 16.6177352356877 | erot = 26.8400251085783 | epot = -77.0222107185202 | etot = -33.5644503742542 +532000 ekin = 16.770215067808 | erot = 26.7891084873303 | epot = -77.1237739290464 | etot = -33.5644503739081 +533000 ekin = 16.9253640369286 | erot = 26.7024973873184 | epot = -77.1923117977069 | etot = -33.5644503734599 +534000 ekin = 17.083644786901 | erot = 26.5822176528864 | epot = -77.2303128128235 | etot = -33.5644503730361 +535000 ekin = 17.2444487917795 | erot = 26.4310079588738 | epot = -77.2399071233944 | etot = -33.5644503727411 +536000 ekin = 17.4060591056372 | erot = 26.2510049056998 | epot = -77.2215143839431 | etot = -33.5644503726061 +537000 ekin = 17.565899198427 | erot = 26.0431264908893 | epot = -77.1734760618753 | etot = -33.5644503725589 +538000 ekin = 17.7209415439151 | erot = 25.807444121848 | epot = -77.0928360383798 | etot = -33.5644503726168 +539000 ekin = 17.8681497081321 | erot = 25.5433035299374 | epot = -76.9759036107203 | etot = -33.5644503726507 +540000 ekin = 18.0048631565718 | erot = 25.2502517038857 | epot = -76.8195652330541 | etot = -33.5644503725966 +541000 ekin = 18.129064827171 | erot = 24.9288645877469 | epot = -76.6223797873357 | etot = -33.5644503724178 +542000 ekin = 18.2395164939016 | erot = 24.5811691615965 | epot = -76.3851360275838 | etot = -33.5644503720856 +543000 ekin = 18.3357700080052 | erot = 24.210846834268 | epot = -76.1110672139389 | etot = -33.5644503716657 +544000 ekin = 18.4180615073977 | erot = 23.8229131244208 | epot = -75.8054250029922 | etot = -33.5644503711738 +545000 ekin = 18.48709013 | erot = 23.4236993423704 | epot = -75.475239842524 | etot = -33.5644503701536 +546000 ekin = 18.5436104708162 | erot = 23.023272620427 | epot = -75.1313334610026 | etot = -33.5644503697594 +547000 ekin = 18.5881260728255 | erot = 22.6282216102247 | epot = -74.780798052539 | etot = -33.5644503694888 +548000 ekin = 18.6206521539779 | erot = 22.2431161969749 | epot = -74.4282187199115 | etot = -33.5644503689587 +549000 ekin = 18.6395328552822 | erot = 21.8731131587291 | epot = -74.0770963833356 | etot = -33.5644503693243 +550000 ekin = 18.6420012526372 | erot = 21.5194517195331 | epot = -73.7259033420982 | etot = -33.5644503699279 +551000 ekin = 18.6249210292856 | erot = 21.1784779028361 | epot = -73.3678493028498 | etot = -33.5644503707282 +552000 ekin = 18.5841928768992 | erot = 20.8452278495212 | epot = -72.9938710980166 | etot = -33.5644503715962 +553000 ekin = 18.515212705724 | erot = 20.5148731368217 | epot = -72.5945362148738 | etot = -33.5644503723281 +554000 ekin = 18.4136816909966 | erot = 20.1848933331084 | epot = -72.1630253967881 | etot = -33.5644503726831 +555000 ekin = 18.2766906401233 | erot = 19.857476932628 | epot = -71.6986179451961 | etot = -33.5644503724447 +556000 ekin = 18.1040115049041 | erot = 19.5406874735951 | epot = -71.20914935019 | etot = -33.5644503716908 +557000 ekin = 17.8992309647499 | erot = 19.2497226287959 | epot = -70.7134039634794 | etot = -33.5644503699335 +558000 ekin = 17.6705778374572 | erot = 19.0080857253366 | epot = -70.2431139302706 | etot = -33.5644503674768 +559000 ekin = 17.4315653927809 | erot = 18.8444628123191 | epot = -69.8404785695829 | etot = -33.5644503644829 +560000 ekin = 17.2006230348878 | erot = 18.7901643782654 | epot = -69.5552377744807 | etot = -33.5644503613275 +561000 ekin = 16.9995569160732 | erot = 18.8749610237664 | epot = -69.438968298262 | etot = -33.5644503584223 +562000 ekin = 16.8505251060201 | erot = 19.1232120100743 | epot = -69.538187472407 | etot = -33.5644503563126 +563000 ekin = 16.7718160200182 | erot = 19.5498137335684 | epot = -69.8860801091477 | etot = -33.5644503555612 +564000 ekin = 16.7730284254869 | erot = 20.1561760612857 | epot = -70.4936548437135 | etot = -33.564450356941 +565000 ekin = 16.8503463818591 | erot = 20.9261148982968 | epot = -71.3409116403028 | etot = -33.5644503601468 +566000 ekin = 16.9881817954648 | erot = 21.8252877510101 | epot = -72.3779199117371 | etot = -33.5644503652621 +567000 ekin = 17.1597730194767 | erot = 22.8021750341433 | epot = -73.5263984254872 | etot = -33.5644503718672 +568000 ekin = 17.3309908966704 | erot = 23.7909429898642 | epot = -74.6863842658269 | etot = -33.5644503792923 +569000 ekin = 17.4658946017947 | erot = 24.7167318453097 | epot = -75.7470768337898 | etot = -33.5644503866854 +570000 ekin = 17.5327796656957 | erot = 25.5030724456584 | epot = -76.6003025044407 | etot = -33.5644503930867 +571000 ekin = 17.5098280200956 | erot = 26.0808668137263 | epot = -77.1551452313793 | etot = -33.5644503975575 +572000 ekin = 17.3896134298641 | erot = 26.3976580231972 | epot = -77.3517218524132 | etot = -33.5644503993519 +573000 ekin = 17.1817696520727 | erot = 26.4252545062395 | epot = -77.1714745564325 | etot = -33.5644503981203 +574000 ekin = 16.9132012155478 | erot = 26.1636856780794 | epot = -76.6413372876784 | etot = -33.5644503940512 +575000 ekin = 16.6253831480204 | erot = 25.6401831359933 | epot = -75.8300166719201 | etot = -33.5644503879064 +576000 ekin = 16.380585448721 | erot = 24.9437607561783 | epot = -74.8887965737009 | etot = -33.5644503688016 +577000 ekin = 16.2309295888517 | erot = 24.1552332190076 | epot = -73.9506131738505 | etot = -33.5644503659912 +578000 ekin = 16.2003426792014 | erot = 23.2996785341935 | epot = -73.0644715774378 | etot = -33.5644503640429 +579000 ekin = 16.2983938260692 | erot = 22.403268564264 | epot = -72.2661127535552 | etot = -33.564450363222 +580000 ekin = 16.5164282817949 | erot = 21.4889399504527 | epot = -71.5698185979652 | etot = -33.5644503657176 +581000 ekin = 16.8294131729517 | erot = 20.5770732253488 | epot = -70.9709367638666 | etot = -33.5644503655661 +582000 ekin = 17.2014342865815 | erot = 19.7085617423075 | epot = -70.4744463947337 | etot = -33.5644503658447 +583000 ekin = 17.5894541379175 | erot = 18.9251667746001 | epot = -70.0790712786264 | etot = -33.5644503661089 +584000 ekin = 17.9521233670864 | erot = 18.2657373645481 | epot = -69.7823110977226 | etot = -33.5644503660881 +585000 ekin = 18.2577014583726 | erot = 17.7627566558239 | epot = -69.5849084798981 | etot = -33.5644503657016 +586000 ekin = 18.4890373219802 | erot = 17.4391816025382 | epot = -69.4926692894764 | etot = -33.564450364958 +587000 ekin = 18.6451700996557 | erot = 17.3070654479175 | epot = -69.5166859114532 | etot = -33.56445036388 +588000 ekin = 18.7400423388426 | erot = 17.3682960794591 | epot = -69.6727887808625 | etot = -33.5644503625608 +589000 ekin = 18.7988289995881 | erot = 17.6163757903826 | epot = -69.9796551512482 | etot = -33.5644503612775 +590000 ekin = 18.8521852512136 | erot = 18.0377077417099 | epot = -70.4543433534176 | etot = -33.5644503604942 +591000 ekin = 18.9335216734591 | erot = 18.6145318738827 | epot = -71.1125039068147 | etot = -33.5644503594728 +592000 ekin = 19.0736372367424 | erot = 19.3273958987853 | epot = -71.9654834959436 | etot = -33.5644503604159 +593000 ekin = 19.2836835998251 | erot = 20.1464047126482 | epot = -72.9945386752994 | etot = -33.5644503628261 +594000 ekin = 19.5596584182911 | erot = 21.034123237702 | epot = -74.1582320224138 | etot = -33.5644503664207 +595000 ekin = 19.8847224289421 | erot = 21.9477887878841 | epot = -75.3969615874945 | etot = -33.5644503706683 +596000 ekin = 20.2229995980596 | erot = 22.8321032481879 | epot = -76.6195532314308 | etot = -33.5644503851833 +597000 ekin = 20.5134057747578 | erot = 23.6125551263639 | epot = -77.690411290674 | etot = -33.5644503895523 +598000 ekin = 20.7238255187825 | erot = 24.2466753991533 | epot = -78.5349513101318 | etot = -33.564450392196 +599000 ekin = 20.8326105241634 | erot = 24.7094660562249 | epot = -79.1065269733091 | etot = -33.5644503929208 +600000 ekin = 20.8281928837872 | erot = 24.9942677730575 | epot = -79.3869110487785 | etot = -33.5644503919338 +601000 ekin = 20.7081769101586 | erot = 25.1108515584272 | epot = -79.3834788582876 | etot = -33.5644503897018 +602000 ekin = 20.4770754644872 | erot = 25.0812117067637 | epot = -79.1227375580319 | etot = -33.564450386781 +603000 ekin = 20.1436196145649 | erot = 24.9343592774281 | epot = -78.642429275663 | etot = -33.5644503836701 +604000 ekin = 19.718418586643 | erot = 24.7015463496202 | epot = -77.9844153169741 | etot = -33.5644503807109 +605000 ekin = 19.2123955084805 | erot = 24.4128183909086 | epot = -77.1896642774627 | etot = -33.5644503780737 +606000 ekin = 18.6360571568103 | erot = 24.0951290270779 | epot = -76.2956365596783 | etot = -33.5644503757901 +607000 ekin = 17.9994317315232 | erot = 23.7717793966555 | epot = -75.3356615019793 | etot = -33.5644503738006 +608000 ekin = 17.3124228754835 | erot = 23.4627525856982 | epot = -74.3396258331827 | etot = -33.5644503720009 +609000 ekin = 16.5853412867126 | erot = 23.1855122482213 | epot = -73.3353039052169 | etot = -33.5644503702829 +610000 ekin = 15.8294285552829 | erot = 22.9559130662675 | epot = -72.349791990107 | etot = -33.5644503685566 +611000 ekin = 15.0572484570073 | erot = 22.7889597209054 | epot = -71.4106585446845 | etot = -33.5644503667718 +612000 ekin = 14.2829782525896 | erot = 22.6991649599953 | epot = -70.5465935774999 | etot = -33.564450364915 +613000 ekin = 13.5233158608979 | erot = 22.7018063034666 | epot = -69.789572526273 | etot = -33.5644503619085 +614000 ekin = 12.7974443554635 | erot = 22.8128628324568 | epot = -69.1747575482518 | etot = -33.5644503603315 +615000 ekin = 12.1222485230176 | erot = 23.0409824260638 | epot = -68.727681308147 | etot = -33.5644503590656 +616000 ekin = 11.5143476716423 | erot = 23.3894333510186 | epot = -68.468231381177 | etot = -33.5644503585161 +617000 ekin = 10.9895105320919 | erot = 23.8529820645469 | epot = -68.4069429553071 | etot = -33.5644503586684 +618000 ekin = 10.562142737904 | erot = 24.4166592385434 | epot = -68.5432523362142 | etot = -33.5644503597668 +619000 ekin = 10.2447233169864 | erot = 25.053936124725 | epot = -68.8631098035728 | etot = -33.5644503618614 +620000 ekin = 10.0473729684105 | erot = 25.7263958146269 | epot = -69.3382191478437 | etot = -33.5644503648063 +621000 ekin = 9.97770919372447 | erot = 26.386029455057 | epot = -69.9281890170002 | etot = -33.5644503682187 +622000 ekin = 10.0410058298604 | erot = 26.9805251344677 | epot = -70.5859813358563 | etot = -33.5644503715282 +623000 ekin = 10.2405907653606 | erot = 27.4608678076243 | epot = -71.265908947125 | etot = -33.5644503741401 +624000 ekin = 10.5781077618222 | erot = 27.789174960281 | epot = -71.9317330977985 | etot = -33.5644503756953 +625000 ekin = 11.0534790507876 | erot = 27.9443540029372 | epot = -72.5622834297716 | etot = -33.5644503760469 +626000 ekin = 11.665023962676 | erot = 27.9236660630966 | epot = -73.153140401212 | etot = -33.5644503754394 +627000 ekin = 12.4090657095855 | erot = 27.7401487506199 | epot = -73.7136648344174 | etot = -33.564450374212 +628000 ekin = 13.2797303352362 | erot = 27.4180442687031 | epot = -74.2622249766746 | etot = -33.5644503727353 +629000 ekin = 14.2227247828091 | erot = 26.9288523650796 | epot = -74.716027794269 | etot = -33.5644506463803 +630000 ekin = 14.6371369670079 | erot = 25.6849986219067 | epot = -73.8865860644015 | etot = -33.5644504754868 +631000 ekin = 15.1932748253831 | erot = 24.8015291116418 | epot = -73.5592542941192 | etot = -33.5644503570943 +632000 ekin = 16.584223183011 | erot = 25.1927867331162 | epot = -75.341460399694 | etot = -33.5644504835668 +633000 ekin = 18.1129981078216 | erot = 25.8399990857076 | epot = -77.5174478439555 | etot = -33.5644506504263 +634000 ekin = 19.1483265856614 | erot = 25.7387528535892 | epot = -78.4515299890265 | etot = -33.564450549776 +635000 ekin = 20.1638306106813 | erot = 25.6154971447985 | epot = -79.3437783094146 | etot = -33.5644505539348 +636000 ekin = 21.1529452215294 | erot = 25.4927802223992 | epot = -80.2101760029174 | etot = -33.5644505589887 +637000 ekin = 22.076840414127 | erot = 25.3376757551748 | epot = -80.9789667330327 | etot = -33.5644505637309 +638000 ekin = 22.8998086513204 | erot = 25.1175243534268 | epot = -81.5817835716912 | etot = -33.564450566944 +639000 ekin = 23.5958452423371 | erot = 24.810324027069 | epot = -81.970619837404 | etot = -33.5644505679979 +640000 ekin = 24.1448393959509 | erot = 24.4104070773779 | epot = -82.1196970414061 | etot = -33.5644505680774 +641000 ekin = 24.5337741528747 | erot = 23.9290519069577 | epot = -82.0272766245586 | etot = -33.5644505647262 +642000 ekin = 24.7698696452211 | erot = 23.3958020412245 | epot = -81.7301222481214 | etot = -33.5644505616758 +643000 ekin = 24.8669267986387 | erot = 22.8392829406438 | epot = -81.270660298016 | etot = -33.5644505587335 +644000 ekin = 24.8431155056926 | erot = 22.2830723080152 | epot = -80.6906383699449 | etot = -33.5644505562371 +645000 ekin = 24.7193046979039 | erot = 21.7428697624476 | epot = -80.0266250145381 | etot = -33.5644505541866 +646000 ekin = 24.5180931827109 | erot = 21.2270132547761 | epot = -79.3095569899392 | etot = -33.5644505524521 +647000 ekin = 24.2628521130092 | erot = 20.7388201342314 | epot = -78.5661227982078 | etot = -33.5644505509672 +648000 ekin = 23.9761808135735 | erot = 20.2787945271196 | epot = -77.8194258904783 | etot = -33.5644505497851 +649000 ekin = 23.67787365498 | erot = 19.8458221792402 | epot = -77.0881463832164 | etot = -33.5644505489962 +650000 ekin = 23.3831896135476 | erot = 19.4375683304372 | epot = -76.3852084925965 | etot = -33.5644505486117 +651000 ekin = 23.1045251387838 | erot = 19.0455994386645 | epot = -75.714575126721 | etot = -33.5644505492727 +652000 ekin = 22.852554089729 | erot = 18.660058243978 | epot = -75.0770628826327 | etot = -33.5644505489257 +653000 ekin = 22.6343633028422 | erot = 18.2797742486811 | epot = -74.4785880997844 | etot = -33.5644505482611 +654000 ekin = 22.457706160496 | erot = 17.9066943677479 | epot = -73.9288510753647 | etot = -33.5644505471209 +655000 ekin = 22.3323244895908 | erot = 17.5466477598824 | epot = -73.4434227950449 | etot = -33.5644505455717 +656000 ekin = 22.2694639392795 | erot = 17.2090068009683 | epot = -73.0429212841433 | etot = -33.5644505438955 +657000 ekin = 22.2796962944035 | erot = 16.9050137475 | epot = -72.7491605844585 | etot = -33.564450542555 +658000 ekin = 22.3696390695847 | erot = 16.644764495761 | epot = -72.578854107433 | etot = -33.5644505420873 +659000 ekin = 22.538589477759 | erot = 16.4332539543396 | epot = -72.5362939750541 | etot = -33.5644505429556 +660000 ekin = 22.7761662587416 | erot = 16.2664693862647 | epot = -72.6070861903694 | etot = -33.5644505453631 +661000 ekin = 23.06230224551 | erot = 16.1290340508052 | epot = -72.7557868430349 | etot = -33.5644505467196 +662000 ekin = 23.3837240385233 | erot = 15.9907831586697 | epot = -72.9389579078995 | etot = -33.5644507107065 +663000 ekin = 23.0541480011267 | erot = 16.1177804885964 | epot = -72.7363790496029 | etot = -33.5644505598799 +664000 ekin = 22.9781515363897 | erot = 16.5698259347579 | epot = -73.1124281192206 | etot = -33.5644506480731 +665000 ekin = 23.374978691534 | erot = 16.4117827405633 | epot = -73.3512120004714 | etot = -33.5644505683742 +666000 ekin = 23.7239501856893 | erot = 16.0357448198421 | epot = -73.3241455722274 | etot = -33.5644505666959 +667000 ekin = 24.0215049450261 | erot = 15.6311856369932 | epot = -73.2171411449521 | etot = -33.5644505629329 +668000 ekin = 24.2720292277934 | erot = 15.2431977237525 | epot = -73.0796775108255 | etot = -33.5644505592796 +669000 ekin = 24.4823401844299 | erot = 14.9164487057863 | epot = -72.9632394465769 | etot = -33.5644505563607 +670000 ekin = 24.6591929169718 | erot = 14.6865199574777 | epot = -72.9101634287588 | etot = -33.5644505543093 +671000 ekin = 24.7891522546301 | erot = 14.5781166473157 | epot = -72.9317194579636 | etot = -33.5644505560177 +672000 ekin = 24.8512867496603 | erot = 14.6015183439962 | epot = -73.0172556489739 | etot = -33.5644505553173 +673000 ekin = 24.8569569355798 | erot = 14.7562217137542 | epot = -73.1776292039339 | etot = -33.5644505545999 +674000 ekin = 24.8222537580567 | erot = 15.0373554087232 | epot = -73.4240597206098 | etot = -33.5644505538298 +675000 ekin = 24.7663204260849 | erot = 15.437295119434 | epot = -73.7680660987755 | etot = -33.5644505532566 +676000 ekin = 24.707973141147 | erot = 15.9453732713287 | epot = -74.2177969658379 | etot = -33.5644505533623 +677000 ekin = 24.660603838739 | erot = 16.5455776357113 | epot = -74.7706320292609 | etot = -33.5644505548106 +678000 ekin = 24.6267378747401 | erot = 17.2129758015017 | epot = -75.4041642342705 | etot = -33.5644505580287 +679000 ekin = 24.5940505550725 | erot = 17.9117017662871 | epot = -76.07020288433 | etot = -33.5644505629703 +680000 ekin = 24.5356055096688 | erot = 18.5957689108381 | epot = -76.6958249893355 | etot = -33.5644505688286 +681000 ekin = 24.4156570895309 | erot = 19.2149559854727 | epot = -77.1950636491504 | etot = -33.5644505741468 +682000 ekin = 24.1989519849675 | erot = 19.7242966838354 | epot = -77.4876992464688 | etot = -33.564450577666 +683000 ekin = 23.8604728477913 | erot = 20.0938581667108 | epot = -77.5187815925336 | etot = -33.5644505780315 +684000 ekin = 23.3975557786275 | erot = 20.3180971806807 | epot = -77.2801035347717 | etot = -33.5644505754635 +685000 ekin = 22.8290459836148 | erot = 20.4129669387004 | epot = -76.80646349322 | etot = -33.5644505709048 +686000 ekin = 22.1833688822011 | erot = 20.3969948279682 | epot = -76.1448143063362 | etot = -33.5644505961669 +687000 ekin = 21.4529188815913 | erot = 20.156733845752 | epot = -75.1741032924797 | etot = -33.5644505651364 +688000 ekin = 20.8420414151281 | erot = 19.8330340922101 | epot = -74.2395260487824 | etot = -33.5644505414442 +689000 ekin = 20.4850454817099 | erot = 19.6177759053663 | epot = -73.6672719440564 | etot = -33.5644505569803 +690000 ekin = 20.2236705266713 | erot = 19.4736760202794 | epot = -73.2617971242667 | etot = -33.564450577316 +691000 ekin = 19.9277329712649 | erot = 19.3525548964651 | epot = -72.8447384060534 | etot = -33.5644505383235 +692000 ekin = 19.7615779525566 | erot = 19.3271485933787 | epot = -72.6531770837385 | etot = -33.5644505378033 +693000 ekin = 19.7317397129722 | erot = 19.4147876345959 | epot = -72.7109778863946 | etot = -33.5644505388264 +694000 ekin = 19.8186070325243 | erot = 19.6208277624943 | epot = -73.0038853362896 | etot = -33.564450541271 +695000 ekin = 19.9894250231729 | erot = 19.9418771486032 | epot = -73.4957527165321 | etot = -33.564450544756 +696000 ekin = 20.2029739946799 | erot = 20.3669312876596 | epot = -74.1343558309875 | etot = -33.564450548648 +697000 ekin = 20.4154400731731 | erot = 20.8809193025054 | epot = -74.8608099281222 | etot = -33.5644505524438 +698000 ekin = 20.586206730696 | erot = 21.4669039267717 | epot = -75.6175612131891 | etot = -33.5644505557214 +699000 ekin = 20.6825995319384 | erot = 22.1076466775274 | epot = -76.3546967677076 | etot = -33.5644505582417 +700000 ekin = 20.6830084845855 | erot = 22.7863311628684 | epot = -77.0337902073835 | etot = -33.5644505599297 +701000 ekin = 20.5781931485901 | erot = 23.4865818275485 | epot = -77.6292255369506 | etot = -33.564450560812 +702000 ekin = 20.371075430213 | erot = 24.1923776502136 | epot = -78.1279036413659 | etot = -33.5644505609394 +703000 ekin = 20.0753347573217 | erot = 24.8884672573789 | epot = -78.5282525750727 | etot = -33.5644505603721 +704000 ekin = 19.7130379606064 | erot = 25.5614200071491 | epot = -78.8389085269638 | etot = -33.5644505592083 +705000 ekin = 19.3114467594506 | erot = 26.2008176331446 | epot = -79.0767149502457 | etot = -33.5644505576504 +706000 ekin = 18.8991937909467 | erot = 26.7996687741907 | epot = -79.2633131211814 | etot = -33.564450556044 +707000 ekin = 18.5022273003166 | erot = 27.3532672615511 | epot = -79.4199451167072 | etot = -33.5644505548395 +708000 ekin = 18.1401729285463 | erot = 27.8564307011234 | epot = -79.5610541841487 | etot = -33.5644505544791 +709000 ekin = 17.8234464183816 | erot = 28.2999901850205 | epot = -79.6878871586751 | etot = -33.564450555273 +710000 ekin = 17.5523632004475 | erot = 28.6678464680811 | epot = -79.7846602257444 | etot = -33.5644505572158 +711000 ekin = 17.3194109792864 | erot = 28.9359249914519 | epot = -79.8197865307446 | etot = -33.5644505600063 +712000 ekin = 17.111217474036 | erot = 29.0741670969728 | epot = -79.7498351340657 | etot = -33.5644505630569 +713000 ekin = 16.9121266187594 | erot = 29.0513180276171 | epot = -79.5278952119951 | etot = -33.5644505656186 +714000 ekin = 16.7079630651497 | erot = 28.8416092702073 | epot = -79.1140229023543 | etot = -33.5644505669974 +715000 ekin = 16.4890214395501 | erot = 28.4313561614791 | epot = -78.4848281678324 | etot = -33.5644505668032 +716000 ekin = 16.2513970064722 | erot = 27.8230898676209 | epot = -77.6389374391847 | etot = -33.5644505650916 +717000 ekin = 15.9963403713229 | erot = 27.0356716306523 | epot = -76.596462564269 | etot = -33.5644505622939 +718000 ekin = 15.736130323464 | erot = 26.1105494903108 | epot = -75.4111303700896 | etot = -33.5644505563148 +719000 ekin = 15.4991442318496 | erot = 25.1078869419086 | epot = -74.1714817285169 | etot = -33.5644505547587 +720000 ekin = 15.2869109972121 | erot = 24.0511182750597 | epot = -72.9024798253532 | etot = -33.5644505530814 +721000 ekin = 15.0983958358413 | erot = 22.9636187898412 | epot = -71.626465177062 | etot = -33.5644505513795 +722000 ekin = 14.9325120649955 | erot = 21.8688846290998 | epot = -70.3658472463797 | etot = -33.5644505522845 +723000 ekin = 14.7807572554272 | erot = 20.7831774063264 | epot = -69.1283852119052 | etot = -33.5644505501515 +724000 ekin = 14.6422909693862 | erot = 19.7295658945069 | epot = -67.9363074121321 | etot = -33.5644505482389 +725000 ekin = 14.5216204989736 | erot = 18.7315290196227 | epot = -66.8176000651018 | etot = -33.5644505465054 +726000 ekin = 14.4243651447115 | erot = 17.809249661836 | epot = -65.7980653514567 | etot = -33.5644505449092 +727000 ekin = 14.3569475468078 | erot = 16.9804196358499 | epot = -64.9018177260886 | etot = -33.5644505434309 +728000 ekin = 14.2536930560822 | erot = 16.2469828256636 | epot = -64.0651265321117 | etot = -33.5644506503659 +729000 ekin = 13.8457257245456 | erot = 15.9222518563763 | epot = -63.3324280816472 | etot = -33.5644505007253 +730000 ekin = 14.0260810346084 | erot = 15.9641149760264 | epot = -63.5546467080333 | etot = -33.5644506973986 +731000 ekin = 14.2598526192304 | erot = 15.8407237762752 | epot = -63.6650270930514 | etot = -33.5644506975458 +732000 ekin = 14.5606957103586 | erot = 15.8547631013359 | epot = -63.9799095104338 | etot = -33.5644506987393 +733000 ekin = 14.9193813445856 | erot = 16.0002143189837 | epot = -64.4840463647582 | etot = -33.5644507011889 +734000 ekin = 15.3191392245689 | erot = 16.2611439993741 | epot = -65.1447339288827 | etot = -33.5644507049397 +735000 ekin = 15.7356019022088 | erot = 16.6113471095831 | epot = -65.911399721546 | etot = -33.5644507097541 +736000 ekin = 16.1415246409903 | erot = 17.0234641329184 | epot = -66.7294394826049 | etot = -33.5644507086962 +737000 ekin = 16.518605610539 | erot = 17.489586803014 | epot = -67.5726431258992 | etot = -33.5644507123462 +738000 ekin = 16.8458492119022 | erot = 17.9860152352149 | epot = -68.396315162061 | etot = -33.5644507149439 +739000 ekin = 17.110149866212 | erot = 18.4929848438385 | epot = -69.1675854260346 | etot = -33.5644507159841 +740000 ekin = 17.3014321683493 | erot = 18.9830167808933 | epot = -69.8488996814749 | etot = -33.5644507322323 +741000 ekin = 17.3865900134394 | erot = 19.3806296464369 | epot = -70.3316703915551 | etot = -33.5644507316788 +742000 ekin = 17.3696644724057 | erot = 19.6766235522529 | epot = -70.6107387544097 | etot = -33.564450729751 +743000 ekin = 17.2668900438488 | erot = 19.8790967510142 | epot = -70.7104375221209 | etot = -33.564450727258 +744000 ekin = 17.0976280300632 | erot = 20.0010316334553 | epot = -70.6631103882319 | etot = -33.5644507247133 +745000 ekin = 16.8806625311108 | erot = 20.0570550573562 | epot = -70.5021683107691 | etot = -33.5644507223021 +746000 ekin = 16.6327129020178 | erot = 20.0624105084052 | epot = -70.2595741304376 | etot = -33.5644507200146 +747000 ekin = 16.3685004966554 | erot = 20.0330168533934 | epot = -69.9659680678506 | etot = -33.5644507178018 +748000 ekin = 16.1014104014477 | erot = 19.9854814624586 | epot = -69.6513425795718 | etot = -33.5644507156654 +749000 ekin = 15.844098014715 | erot = 19.9365592282997 | epot = -69.3451079566726 | etot = -33.5644507136579 +750000 ekin = 15.6090531926207 | erot = 19.9038963443694 | epot = -69.0774002481408 | etot = -33.5644507111507 +751000 ekin = 15.4083916161874 | erot = 19.9047162304915 | epot = -68.8775585564482 | etot = -33.5644507097693 +752000 ekin = 15.2531866593796 | erot = 19.9485427659139 | epot = -68.7661801340112 | etot = -33.5644507087177 +753000 ekin = 15.1543901567613 | erot = 20.0407526950507 | epot = -68.7595935598495 | etot = -33.5644507080375 +754000 ekin = 15.1228286573332 | erot = 20.1821712297509 | epot = -68.8694505948499 | etot = -33.5644507077658 +755000 ekin = 15.1688994243523 | erot = 20.3687544713836 | epot = -69.1021046037276 | etot = -33.5644507079917 +756000 ekin = 15.301499551776 | erot = 20.5913112854955 | epot = -69.4572615461957 | etot = -33.5644507089241 +757000 ekin = 15.5255754913897 | erot = 20.834949244045 | epot = -69.9249754463701 | etot = -33.5644507109354 +758000 ekin = 15.8381446961138 | erot = 21.0780442684797 | epot = -70.4806396790109 | etot = -33.5644507144174 +759000 ekin = 16.2241238953416 | erot = 21.2913511033439 | epot = -71.0799257180851 | etot = -33.5644507193996 +760000 ekin = 16.6551901645912 | erot = 21.4392176773412 | epot = -71.6588585670209 | etot = -33.5644507250884 +761000 ekin = 17.0950183931786 | erot = 21.4853061088372 | epot = -72.1447752318667 | etot = -33.5644507298509 +762000 ekin = 17.5106763998012 | erot = 21.4029539232004 | epot = -72.4780810549596 | etot = -33.564450731958 +763000 ekin = 17.8846255672732 | erot = 21.1859145459706 | epot = -72.6349908439064 | etot = -33.5644507306625 +764000 ekin = 18.2201199376956 | erot = 20.8529192934954 | epot = -72.6374899578081 | etot = -33.5644507266171 +765000 ekin = 18.5372583937382 | erot = 20.4430950169541 | epot = -72.5448041320924 | etot = -33.5644507214001 +766000 ekin = 18.8630996339146 | erot = 20.0050052439806 | epot = -72.4325555942986 | etot = -33.5644507164034 +767000 ekin = 19.2212066800029 | erot = 19.5864803390503 | epot = -72.3721377317783 | etot = -33.5644507127251 +768000 ekin = 19.624511669093 | erot = 19.2265552411511 | epot = -72.4155176211004 | etot = -33.5644507108563 +769000 ekin = 20.0721792333795 | erot = 18.9509745480761 | epot = -72.5876044923609 | etot = -33.5644507109054 +770000 ekin = 20.5498086023516 | erot = 18.7702787047077 | epot = -72.8845380197874 | etot = -33.5644507127281 +771000 ekin = 21.0321028878714 | erot = 18.6794354396568 | epot = -73.2759890434179 | etot = -33.5644507158897 +772000 ekin = 21.4851799442024 | erot = 18.6615620368978 | epot = -73.7111927013751 | etot = -33.564450720275 +773000 ekin = 21.8752230488093 | erot = 18.6848228554718 | epot = -74.1244966289812 | etot = -33.5644507247 +774000 ekin = 22.1763496480937 | erot = 18.7081814115977 | epot = -74.4489817879453 | etot = -33.5644507282539 +775000 ekin = 22.374571784792 | erot = 18.6931201256992 | epot = -74.6321426404729 | etot = -33.5644507299816 +776000 ekin = 22.4709552283027 | erot = 18.6135457380045 | epot = -74.6489516957821 | etot = -33.564450729475 +777000 ekin = 22.4798367644303 | erot = 18.4639882142466 | epot = -74.5082757050196 | etot = -33.5644507263427 +778000 ekin = 22.4355420397867 | erot = 18.2585534576689 | epot = -74.2585462185365 | etot = -33.5644507210809 +779000 ekin = 22.384352941304 | erot = 18.0309205348412 | epot = -73.9797241910754 | etot = -33.5644507149302 +780000 ekin = 22.3744386500498 | erot = 17.8258066858555 | epot = -73.7646960454756 | etot = -33.5644507095703 +781000 ekin = 22.1317599687537 | erot = 17.6891439264797 | epot = -73.385354726192 | etot = -33.5644508309586 +782000 ekin = 21.1592753698204 | erot = 17.9407979475159 | epot = -72.6645240371034 | etot = -33.5644507197671 +783000 ekin = 20.4598020696467 | erot = 19.0285770890208 | epot = -73.0528298813537 | etot = -33.5644507226862 +784000 ekin = 20.520561149809 | erot = 20.4251817114889 | epot = -74.510193700403 | etot = -33.5644508391051 +785000 ekin = 20.9642653603784 | erot = 20.9633174839005 | epot = -75.4920336718239 | etot = -33.564450827545 +786000 ekin = 21.4400765994876 | erot = 21.0615830961954 | epot = -76.0661105274379 | etot = -33.5644508317549 +787000 ekin = 21.883066887488 | erot = 21.057450682238 | epot = -76.5049684031488 | etot = -33.5644508334227 +788000 ekin = 22.267324375569 | erot = 20.946432607028 | epot = -76.7782078151899 | etot = -33.5644508325928 +789000 ekin = 22.5826671479872 | erot = 20.7432248288687 | epot = -76.8903428068424 | etot = -33.5644508299865 +790000 ekin = 22.8323066878114 | erot = 20.4741989858865 | epot = -76.8709565003754 | etot = -33.5644508266776 +791000 ekin = 23.0272356230926 | erot = 20.1684030022638 | epot = -76.7600894489801 | etot = -33.5644508236236 +792000 ekin = 23.1800436946629 | erot = 19.8507212207542 | epot = -76.5952157367535 | etot = -33.5644508213364 +793000 ekin = 23.300603133177 | erot = 19.5391467370145 | epot = -76.4042006900797 | etot = -33.5644508198882 +794000 ekin = 23.3943971219697 | erot = 19.2453890945191 | epot = -76.2042370356008 | etot = -33.564450819112 +795000 ekin = 23.4629811569471 | erot = 18.9772359529009 | epot = -76.0046679285239 | etot = -33.564450818676 +796000 ekin = 23.5050545268219 | erot = 18.7401074069536 | epot = -75.8096127523991 | etot = -33.5644508186236 +797000 ekin = 23.5179235638906 | erot = 18.5376020867796 | epot = -75.6199764693832 | etot = -33.564450818713 +798000 ekin = 23.499309548325 | erot = 18.3721088685451 | epot = -75.4358692357089 | etot = -33.5644508188388 +799000 ekin = 23.448939556091 | erot = 18.2446734452746 | epot = -75.2580638202457 | etot = -33.5644508188801 +800000 ekin = 23.3700597274441 | erot = 18.1549836136211 | epot = -75.0894941597633 | etot = -33.5644508186981 +801000 ekin = 23.2706429278156 | erot = 18.1018392108953 | epot = -74.9369329568679 | etot = -33.564450818157 +802000 ekin = 23.1638659210079 | erot = 18.0841621459371 | epot = -74.8124788841352 | etot = -33.5644508171902 +803000 ekin = 23.0673439612512 | erot = 18.1021655968283 | epot = -74.7339603739616 | etot = -33.564450815882 +804000 ekin = 23.0007989366371 | erot = 18.1579717461939 | epot = -74.7232214973418 | etot = -33.5644508145108 +805000 ekin = 22.9823371343768 | erot = 18.2549251687085 | epot = -74.8017131166306 | etot = -33.5644508135453 +806000 ekin = 23.0241641600763 | erot = 18.3954330803544 | epot = -74.984048053792 | etot = -33.5644508133613 +807000 ekin = 23.128964625391 | erot = 18.5785443285981 | epot = -75.2719597683222 | etot = -33.5644508143331 +808000 ekin = 23.2881607694889 | erot = 18.7969609338812 | epot = -75.649572519887 | etot = -33.5644508165169 +809000 ekin = 23.4826910129567 | erot = 19.0356597598736 | epot = -76.0828015925039 | etot = -33.5644508196735 +810000 ekin = 23.6859311924953 | erot = 19.2727961953261 | epot = -76.5231782111275 | etot = -33.5644508233061 +811000 ekin = 23.8683330202879 | erot = 19.4824424692605 | epot = -76.915226316337 | etot = -33.5644508267886 +812000 ekin = 24.0021280346815 | erot = 19.6390320774525 | epot = -77.2056109410892 | etot = -33.5644508289552 +813000 ekin = 24.0705831557699 | erot = 19.722021914086 | epot = -77.3570559012067 | etot = -33.5644508313508 +814000 ekin = 24.055601152459 | erot = 19.7197957986886 | epot = -77.3398477832757 | etot = -33.5644508321281 +815000 ekin = 23.9426529226646 | erot = 19.6314238617512 | epot = -77.1385276156708 | etot = -33.564450831255 +816000 ekin = 23.7311336934088 | erot = 19.466072034162 | epot = -76.7616565565296 | etot = -33.5644508289587 +817000 ekin = 23.433668535019 | erot = 19.2405112285024 | epot = -76.2386305891648 | etot = -33.5644508256434 +818000 ekin = 23.0739945644854 | erot = 18.9755381767493 | epot = -75.6139835630208 | etot = -33.5644508217861 +819000 ekin = 22.6837324023522 | erot = 18.6923648013821 | epot = -74.940548021756 | etot = -33.5644508180217 +820000 ekin = 22.2835291274414 | erot = 18.4096381970061 | epot = -74.2576181403381 | etot = -33.5644508158905 +821000 ekin = 21.8822278930458 | erot = 18.1412914989096 | epot = -73.5879702064574 | etot = -33.564450814502 +822000 ekin = 21.4884880522555 | erot = 17.8956786284863 | epot = -72.9486174945866 | etot = -33.5644508138448 +823000 ekin = 21.1064787913954 | erot = 17.6755757489858 | epot = -72.3465053541674 | etot = -33.5644508137862 +824000 ekin = 20.7370980684377 | erot = 17.4789023739902 | epot = -71.7804512565368 | etot = -33.5644508141088 +825000 ekin = 20.3797998907961 | erot = 17.3000855971742 | epot = -71.2443363025092 | etot = -33.5644508145388 +826000 ekin = 20.0346218830748 | erot = 17.1319532561702 | epot = -70.7310259540458 | etot = -33.5644508148008 +827000 ekin = 19.7039740634311 | erot = 16.9679189203112 | epot = -70.2363437984045 | etot = -33.5644508146622 +828000 ekin = 19.3938011067031 | erot = 16.8040573698201 | epot = -69.7623092905205 | etot = -33.5644508139974 +829000 ekin = 19.11384865599 | erot = 16.6405709794189 | epot = -69.3188704482339 | etot = -33.564450812825 +830000 ekin = 18.8769326775077 | erot = 16.4822216024693 | epot = -68.9236050912778 | etot = -33.5644508113007 +831000 ekin = 18.6973117703808 | erot = 16.3375582428127 | epot = -68.5993208228909 | etot = -33.5644508096974 +832000 ekin = 18.5884699003301 | erot = 16.2171194687507 | epot = -68.3700401774137 | etot = -33.564450808333 +833000 ekin = 18.560779595016 | erot = 16.1310793366086 | epot = -68.2563097391195 | etot = -33.5644508074948 +834000 ekin = 18.61956558581 | erot = 16.0869173735029 | epot = -68.2709337666952 | etot = -33.5644508073822 +835000 ekin = 18.7639745649932 | erot = 16.0875916865537 | epot = -68.4160170596156 | etot = -33.5644508080686 +836000 ekin = 18.9868442865092 | erot = 16.1305192433203 | epot = -68.6818143393361 | etot = -33.5644508095065 +837000 ekin = 19.2754657671378 | erot = 16.2074384784975 | epot = -69.0473550571903 | etot = -33.564450811555 +838000 ekin = 19.6129197626542 | erot = 16.305100324473 | epot = -69.4824709011417 | etot = -33.5644508140144 +839000 ekin = 19.9795904905589 | erot = 16.4066730035615 | epot = -69.9507143107794 | etot = -33.564450816659 +840000 ekin = 20.3545159446157 | erot = 16.4936833394318 | epot = -70.4126501033158 | etot = -33.5644508192683 +841000 ekin = 20.7164052638984 | erot = 16.548246931381 | epot = -70.8291030169287 | etot = -33.5644508216493 +842000 ekin = 21.0443277172268 | erot = 16.5552492676569 | epot = -71.1640278085398 | etot = -33.5644508236561 +843000 ekin = 21.3182343499603 | erot = 16.5040987153204 | epot = -71.3867838904675 | etot = -33.5644508251868 +844000 ekin = 21.5195641367703 | erot = 16.3898128596529 | epot = -71.4738278225867 | etot = -33.5644508261635 +845000 ekin = 21.6321888565554 | erot = 16.2134452981662 | epot = -71.410084981231 | etot = -33.5644508265094 +846000 ekin = 21.6437998325842 | erot = 15.9820204390976 | epot = -71.1902710978237 | etot = -33.5644508261419 +847000 ekin = 21.5475782493693 | erot = 15.7081282849394 | epot = -70.8201573593162 | etot = -33.5644508250075 +848000 ekin = 21.3436927775388 | erot = 15.4091281501661 | epot = -70.3172717508461 | etot = -33.5644508231412 +849000 ekin = 21.0400180651421 | erot = 15.1057456316713 | epot = -69.7102145175199 | etot = -33.5644508207064 +850000 ekin = 20.651624144221 | erot = 14.819982121726 | epot = -69.0360570839323 | etot = -33.5644508179853 +851000 ekin = 20.1989966727791 | erot = 14.5725796374539 | epot = -68.3360271255451 | etot = -33.5644508153122 +852000 ekin = 19.705405223643 | erot = 14.3805531626584 | epot = -67.650409199298 | etot = -33.5644508129966 +853000 ekin = 19.1940724610505 | erot = 14.25530818557 | epot = -67.0138314578818 | etot = -33.5644508112614 +854000 ekin = 18.6857524015881 | erot = 14.2015962971835 | epot = -66.4517995089979 | etot = -33.5644508102263 +855000 ekin = 18.1970763744836 | erot = 14.2172634276327 | epot = -65.9787906120352 | etot = -33.5644508099189 +856000 ekin = 17.7397499707612 | erot = 14.2936050918535 | epot = -65.5978058729028 | etot = -33.5644508102882 +857000 ekin = 17.3205057782524 | erot = 14.4162007388387 | epot = -65.3011573283104 | etot = -33.5644508112193 +858000 ekin = 16.9416544278078 | erot = 14.5662556875881 | epot = -65.0723609279221 | etot = -33.5644508125262 +859000 ekin = 16.6020780488435 | erot = 14.7225727576944 | epot = -64.8891016204952 | etot = -33.5644508139574 +860000 ekin = 16.2985125162571 | erot = 14.8641879517113 | epot = -64.7271512831937 | etot = -33.5644508152253 +861000 ekin = 16.0269335765221 | erot = 14.9734306263673 | epot = -64.5648150189461 | etot = -33.5644508160567 +862000 ekin = 15.7838145493149 | erot = 15.0388248736918 | epot = -64.3870902392667 | etot = -33.56445081626 +863000 ekin = 15.5670277401482 | erot = 15.0570872004078 | epot = -64.1885657563379 | etot = -33.5644508157819 +864000 ekin = 15.3762443264478 | erot = 15.033644902431 | epot = -63.9743400435875 | etot = -33.5644508147087 +865000 ekin = 15.2131876544491 | erot = 14.9816007278775 | epot = -63.7592391954458 | etot = -33.5644508131193 +866000 ekin = 15.0809818287742 | erot = 14.9194630000228 | epot = -63.5648956402705 | etot = -33.5644508114735 +867000 ekin = 14.9827726501217 | erot = 14.8683323276467 | epot = -63.4155557876376 | etot = -33.5644508098692 +868000 ekin = 14.92180112433 | erot = 14.8493296988562 | epot = -63.3355816316708 | etot = -33.5644508084847 +869000 ekin = 14.9010185116834 | erot = 14.8813223016375 | epot = -63.3467916207947 | etot = -33.5644508074738 +870000 ekin = 14.9227801761236 | erot = 14.9789108660607 | epot = -63.4661418491954 | etot = -33.5644508070111 +871000 ekin = 14.9884139356745 | erot = 15.1503817842349 | epot = -63.7032465271887 | etot = -33.5644508072793 +872000 ekin = 15.0976914319707 | erot = 15.3955923654522 | epot = -64.0577346058697 | etot = -33.5644508084468 +873000 ekin = 15.2480781387988 | erot = 15.7042636439283 | epot = -64.5167925933356 | etot = -33.5644508106085 +874000 ekin = 15.4340038873847 | erot = 16.0553561021191 | epot = -65.053810803158 | etot = -33.5644508136542 +875000 ekin = 15.6465534573556 | erot = 16.4187317070787 | epot = -65.6297359816455 | etot = -33.5644508172112 +876000 ekin = 15.8739222018982 | erot = 16.7595446909201 | epot = -66.1979177135255 | etot = -33.5644508207072 +877000 ekin = 16.1027155795467 | erot = 17.044494341634 | epot = -66.7116607447368 | etot = -33.5644508235561 +878000 ekin = 16.3197910454644 | erot = 17.2478151625915 | epot = -67.1320570334198 | etot = -33.5644508253639 +879000 ekin = 16.5138521394505 | erot = 17.3548092079704 | epot = -67.4331121735215 | etot = -33.5644508261006 +880000 ekin = 16.6772706623824 | erot = 17.3624918569347 | epot = -67.6042133449038 | etot = -33.5644508255867 +881000 ekin = 16.8080553798836 | erot = 17.278452226898 | epot = -67.6509584308199 | etot = -33.5644508240383 +882000 ekin = 16.9100399112771 | erot = 17.119022231693 | epot = -67.5935129646031 | etot = -33.564450821633 +883000 ekin = 16.9925721974834 | erot = 16.9073416506224 | epot = -67.4643646668128 | etot = -33.564450818707 +884000 ekin = 17.0687034065889 | erot = 16.6704808211346 | epot = -67.3036350435126 | etot = -33.5644508157892 +885000 ekin = 17.1519974191521 | erot = 16.4352378677741 | epot = -67.1516861003877 | etot = -33.5644508134615 +886000 ekin = 17.2529390367253 | erot = 16.2234313385346 | epot = -67.040821187416 | etot = -33.564450812156 +887000 ekin = 17.3762921605589 | erot = 16.0482363267111 | epot = -66.9889792992713 | etot = -33.5644508120014 +888000 ekin = 17.5203620939499 | erot = 15.912713009727 | epot = -66.9975259165121 | etot = -33.5644508128352 +889000 ekin = 17.6781644417429 | erot = 15.8105908033725 | epot = -67.0532060594389 | etot = -33.5644508143236 +890000 ekin = 17.8397117311843 | erot = 15.728545074795 | epot = -67.1327076214795 | etot = -33.5644508155002 +891000 ekin = 17.9946822356163 | erot = 15.6526652128514 | epot = -67.2117982661653 | etot = -33.5644508176976 +892000 ekin = 18.1331274108613 | erot = 15.5631846536331 | epot = -67.2607628839469 | etot = -33.5644508194524 +893000 ekin = 18.2472194923555 | erot = 15.4391901233243 | epot = -67.2508604363308 | etot = -33.5644508206509 +894000 ekin = 18.3321686592099 | erot = 15.2648175287635 | epot = -67.1614370091493 | etot = -33.5644508211759 +895000 ekin = 18.3862908731384 | erot = 15.0310128799806 | epot = -66.9817545740828 | etot = -33.5644508209639 +896000 ekin = 18.4109116125628 | erot = 14.7366844064177 | epot = -66.7120468390301 | etot = -33.5644508200496 +897000 ekin = 18.4100489982307 | erot = 14.38859264232 | epot = -66.3630924591407 | etot = -33.56445081859 +898000 ekin = 18.3898281603967 | erot = 13.9998000546359 | epot = -65.954079031856 | etot = -33.5644508168234 +899000 ekin = 18.3577139224559 | erot = 13.5871378078456 | epot = -65.5093025452924 | etot = -33.5644508149909 +900000 ekin = 18.3217786244971 | erot = 13.1685630401998 | epot = -65.0547924779573 | etot = -33.5644508132604 +901000 ekin = 18.2902589888584 | erot = 12.7612484281998 | epot = -64.6159582287385 | etot = -33.5644508116803 +902000 ekin = 18.2715810670069 | erot = 12.3808553817479 | epot = -64.2168872589334 | etot = -33.5644508101785 +903000 ekin = 18.2748902554657 | erot = 12.0419799131758 | epot = -63.8813209772404 | etot = -33.5644508085989 +904000 ekin = 18.310946079998 | erot = 11.759427353884 | epot = -63.6348242406376 | etot = -33.5644508067556 +905000 ekin = 18.3930925503139 | erot = 11.5498594883528 | epot = -63.5074028431725 | etot = -33.5644508045058 +906000 ekin = 18.5347341843358 | erot = 11.429567327747 | epot = -63.5287523170652 | etot = -33.5644508049824 +907000 ekin = 18.7414362451913 | erot = 11.4045037508022 | epot = -63.7103908004036 | etot = -33.5644508044102 +908000 ekin = 19.0194889718029 | erot = 11.4807236813719 | epot = -64.064663457795 | etot = -33.5644508046201 +909000 ekin = 19.3700614262796 | erot = 11.658960594413 | epot = -64.5934728263738 | etot = -33.5644508056812 +910000 ekin = 19.7882105287017 | erot = 11.9333322709223 | epot = -65.2859936069509 | etot = -33.5644508073268 +911000 ekin = 20.2647618472542 | erot = 12.2921701432016 | epot = -66.1213827995986 | etot = -33.5644508091428 +912000 ekin = 20.7894338989449 | erot = 12.7195983435702 | epot = -67.0734830529977 | etot = -33.5644508104826 +913000 ekin = 21.354185735415 | erot = 13.1939380972622 | epot = -68.1125746463993 | etot = -33.564450813722 +914000 ekin = 21.9410171539269 | erot = 13.6876167580563 | epot = -69.1930847298951 | etot = -33.564450817912 +915000 ekin = 22.5188846328755 | erot = 14.1693256791945 | epot = -70.2526611349299 | etot = -33.5644508228598 +916000 ekin = 23.0495496145354 | erot = 14.6035757237462 | epot = -71.2175761670584 | etot = -33.5644508287768 +917000 ekin = 23.4897289759918 | erot = 14.9539952313724 | epot = -72.008175040674 | etot = -33.5644508333098 +918000 ekin = 23.7939185234148 | erot = 15.197647321232 | epot = -72.5560167286604 | etot = -33.5644508840135 +919000 ekin = 23.6168045074412 | erot = 15.3655091430202 | epot = -72.5467644924926 | etot = -33.5644508420312 +920000 ekin = 23.165531585878 | erot = 15.5814764955082 | epot = -72.311458892293 | etot = -33.5644508109067 +921000 ekin = 22.8561009730671 | erot = 15.8041631721062 | epot = -72.2247150051872 | etot = -33.5644508600138 +922000 ekin = 22.440617199678 | erot = 15.7102388661218 | epot = -71.7153069039719 | etot = -33.5644508381722 +923000 ekin = 21.8145072438246 | erot = 15.4204628466349 | epot = -70.7994209206915 | etot = -33.564450830232 +924000 ekin = 21.089710612231 | erot = 15.1252102241701 | epot = -69.7793716556892 | etot = -33.5644508192881 +925000 ekin = 20.3778961082158 | erot = 14.899059611937 | epot = -68.8414065283879 | etot = -33.5644508082351 +926000 ekin = 19.7497733146689 | erot = 14.7841436062358 | epot = -68.0983677263129 | etot = -33.5644508054082 +927000 ekin = 19.2202389452663 | erot = 14.8057849810623 | epot = -67.590474728778 | etot = -33.5644508024493 +928000 ekin = 18.8098178358059 | erot = 14.9862994051908 | epot = -67.3605680408844 | etot = -33.5644507998878 +929000 ekin = 18.5263530322086 | erot = 15.3189513314309 | epot = -67.4097551810462 | etot = -33.5644508174067 +930000 ekin = 18.303158247999 | erot = 15.7144845731335 | epot = -67.5820936492334 | etot = -33.564450828101 +931000 ekin = 18.0528353467031 | erot = 16.092098150507 | epot = -67.7093843340348 | etot = -33.5644508368247 +932000 ekin = 17.7015072493782 | erot = 16.3874716011874 | epot = -67.6534296917457 | etot = -33.5644508411801 +933000 ekin = 17.2115757804696 | erot = 16.5716045694095 | epot = -67.3476311886972 | etot = -33.5644508388181 +934000 ekin = 16.5514003203334 | erot = 16.6395832223659 | epot = -66.755434444527 | etot = -33.5644509018278 +935000 ekin = 15.4338978862408 | erot = 16.4795973505328 | epot = -65.4779460700676 | etot = -33.564450833294 +936000 ekin = 14.2992444275143 | erot = 16.4524645705128 | epot = -64.3161597798994 | etot = -33.5644507818723 +937000 ekin = 13.59487740504 | erot = 16.8307081996587 | epot = -63.9900364163686 | etot = -33.5644508116699 +938000 ekin = 13.1600926964079 | erot = 17.3617572930203 | epot = -64.0863008623788 | etot = -33.5644508729506 +939000 ekin = 12.6302856058614 | erot = 17.6616475284688 | epot = -63.8563839239186 | etot = -33.5644507895884 +940000 ekin = 12.1844103645063 | erot = 17.9750890236239 | epot = -63.7239501782487 | etot = -33.5644507901185 +941000 ekin = 11.8736812756091 | erot = 18.3544207679051 | epot = -63.7925528359821 | etot = -33.5644507924678 +942000 ekin = 11.6856910076193 | erot = 18.7737996767542 | epot = -64.0239414802086 | etot = -33.5644507958351 +943000 ekin = 11.5993719915505 | erot = 19.1997647093009 | epot = -64.3635875002877 | etot = -33.5644507994363 +944000 ekin = 11.591116393097 | erot = 19.5969000254167 | epot = -64.7524672211801 | etot = -33.5644508026663 +945000 ekin = 11.6394594916683 | erot = 19.9326030632592 | epot = -65.1365133600576 | etot = -33.56445080513 +946000 ekin = 11.7278293647869 | erot = 20.1807231613466 | epot = -65.4730033327469 | etot = -33.5644508066135 +947000 ekin = 11.8456010910349 | erot = 20.3241537585671 | epot = -65.7342056566312 | etot = -33.5644508070293 +948000 ekin = 11.9879925905891 | erot = 20.3564922444528 | epot = -65.9089356414658 | etot = -33.564450806424 +949000 ekin = 12.1551997706618 | erot = 20.2822908926568 | epot = -66.0019414683021 | etot = -33.5644508049834 +950000 ekin = 12.3510408582428 | erot = 20.1156595852263 | epot = -66.0311512464897 | etot = -33.5644508030205 +951000 ekin = 12.5812930342184 | erot = 19.8773156458908 | epot = -66.0230594810216 | etot = -33.5644508009124 +952000 ekin = 12.8471183992429 | erot = 19.5848425527081 | epot = -65.9964117535253 | etot = -33.5644508015743 +953000 ekin = 13.1479143766235 | erot = 19.2558560123375 | epot = -65.9682211888452 | etot = -33.5644507998843 +954000 ekin = 13.4859607016749 | erot = 18.9116613752366 | epot = -65.9620728756609 | etot = -33.5644507987494 +955000 ekin = 13.8607396886139 | erot = 18.5688220608356 | epot = -65.9940125476709 | etot = -33.5644507982214 +956000 ekin = 14.2684790839254 | erot = 18.2386766853017 | epot = -66.0716065674655 | etot = -33.5644507982384 +957000 ekin = 14.7022261502645 | erot = 17.9280211817306 | epot = -66.1946981306621 | etot = -33.5644507986669 +958000 ekin = 15.1523557015762 | erot = 17.6404101744164 | epot = -66.3572166753395 | etot = -33.5644507993469 +959000 ekin = 15.6074014601803 | erot = 17.3776018534993 | epot = -66.5494541137976 | etot = -33.5644508001179 +960000 ekin = 16.0551055261351 | erot = 17.1408213325793 | epot = -66.7603776595324 | etot = -33.5644508008181 +961000 ekin = 16.483819511843 | erot = 16.9315994951715 | epot = -66.9798698083909 | etot = -33.5644508013764 +962000 ekin = 16.8831178337395 | erot = 16.7524507837121 | epot = -67.2000194191554 | etot = -33.5644508017038 +963000 ekin = 17.2446402411808 | erot = 16.6070592916238 | epot = -67.4161503345794 | etot = -33.5644508017749 +964000 ekin = 17.5626944186329 | erot = 16.5001400673231 | epot = -67.6272852875597 | etot = -33.5644508016037 +965000 ekin = 17.8343164080137 | erot = 16.4370960223934 | epot = -67.8358632316613 | etot = -33.5644508012542 +966000 ekin = 18.058881794858 | erot = 16.4234839407457 | epot = -68.0468165364294 | etot = -33.5644508008257 +967000 ekin = 18.2373393553309 | erot = 16.4643418581003 | epot = -68.2661320138667 | etot = -33.5644508004355 +968000 ekin = 18.3712253334182 | erot = 16.5634469055311 | epot = -68.4991230391516 | etot = -33.5644508002023 +969000 ekin = 18.4616731642916 | erot = 16.7225928674224 | epot = -68.748716831933 | etot = -33.564450800219 +970000 ekin = 18.508642391898 | erot = 16.9409874226402 | epot = -69.014080615083 | etot = -33.5644508005448 +971000 ekin = 18.5105217351456 | erot = 17.2148322274807 | epot = -69.2898047638157 | etot = -33.5644508011893 +972000 ekin = 18.4641879057989 | erot = 17.5371342370508 | epot = -69.5657729449732 | etot = -33.5644508021236 +973000 ekin = 18.3654967925945 | erot = 17.8977436591339 | epot = -69.8276912550097 | etot = -33.5644508032813 +974000 ekin = 18.2101154179932 | erot = 18.2835968472234 | epot = -70.0581630697874 | etot = -33.5644508045708 +975000 ekin = 17.9945660115437 | erot = 18.6791515809232 | epot = -70.2381683983514 | etot = -33.5644508058845 +976000 ekin = 17.7173305275788 | erot = 19.0670257035496 | epot = -70.3488070382366 | etot = -33.5644508071083 +977000 ekin = 17.3798453157079 | erot = 19.4288693588492 | epot = -70.3731654826817 | etot = -33.5644508081246 +978000 ekin = 16.9872046651528 | erot = 19.7465105308244 | epot = -70.2981660048043 | etot = -33.5644508088271 +979000 ekin = 16.5484156632796 | erot = 20.0033999568713 | epot = -70.1162664292717 | etot = -33.5644508091207 +980000 ekin = 16.0760394561679 | erot = 20.1863036337654 | epot = -69.8267938958194 | etot = -33.5644508058861 +981000 ekin = 15.5958799206067 | erot = 20.2892058118436 | epot = -69.4495365390975 | etot = -33.5644508066472 +982000 ekin = 15.0884229209118 | erot = 20.3042917721005 | epot = -68.9571655433623 | etot = -33.56445085035 +983000 ekin = 14.6278058930741 | erot = 20.1974254363095 | epot = -68.3896821374305 | etot = -33.5644508080469 +984000 ekin = 14.4857180537849 | erot = 20.0570072753869 | epot = -68.1071761999148 | etot = -33.5644508707431 +985000 ekin = 14.2080884745897 | erot = 19.919276344842 | epot = -67.6918156218487 | etot = -33.564450802417 +986000 ekin = 13.9758844712272 | erot = 19.8429645358536 | epot = -67.3832998071099 | etot = -33.5644508000291 +987000 ekin = 13.8444879396752 | erot = 19.8435554330973 | epot = -67.2524941798934 | etot = -33.5644508071209 +988000 ekin = 13.7899575635179 | erot = 19.8765535654025 | epot = -67.2309619340325 | etot = -33.5644508051121 +989000 ekin = 13.7826987510727 | erot = 19.9896359806756 | epot = -67.3367855381806 | etot = -33.5644508064323 +990000 ekin = 13.8064597723693 | erot = 20.1866383120656 | epot = -67.5575488929868 | etot = -33.5644508085519 +991000 ekin = 13.844476200064 | erot = 20.4553568023019 | epot = -67.8642838132361 | etot = -33.5644508108702 +992000 ekin = 13.8831356334462 | erot = 20.7777558499506 | epot = -68.2253422960729 | etot = -33.5644508126761 +993000 ekin = 13.9170731635836 | erot = 21.135407615501 | epot = -68.6169315925055 | etot = -33.564450813421 +994000 ekin = 13.9526839660428 | erot = 21.5142214171928 | epot = -69.0313561961371 | etot = -33.5644508129016 +995000 ekin = 14.0087176813023 | erot = 21.9069609070435 | epot = -69.480129399738 | etot = -33.5644508113922 +996000 ekin = 14.1134296875285 | erot = 22.3130050689718 | epot = -69.9908855656615 | etot = -33.5644508091613 +997000 ekin = 14.3000196822843 | erot = 22.7364207784144 | epot = -70.6008912675636 | etot = -33.5644508068649 +998000 ekin = 14.6010980656079 | erot = 23.1830420844189 | epot = -71.3485909550456 | etot = -33.5644508050188 +999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 +1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 +Loop time of 19.2077 on 1 procs for 1000000 steps with 16 atoms + +Performance: 76.739 ns/day, 0.313 hours/ns, 52062.405 timesteps/s, 832.998 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.095 | 16.095 | 16.095 | 0.0 | 83.79 +Bond | 0.6748 | 0.6748 | 0.6748 | 0.0 | 3.51 +Neigh | 0.007855 | 0.007855 | 0.007855 | 0.0 | 0.04 +Comm | 0.27635 | 0.27635 | 0.27635 | 0.0 | 1.44 +Output | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.79 +Modify | 1.7313 | 1.7313 | 1.7313 | 0.0 | 9.01 +Other | | 0.2709 | | | 1.41 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..794ac22a91 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041998 | etot = -33.5644496937295 +2000 ekin = 16.6191649168147 | erot = 16.5684372137643 | epot = -66.7520518221219 | etot = -33.5644496915429 +3000 ekin = 16.9230904408654 | erot = 16.5204480451832 | epot = -67.0079881759691 | etot = -33.5644496899204 +4000 ekin = 17.2772162612591 | erot = 16.49867929322 | epot = -67.3403452437715 | etot = -33.5644496892924 +5000 ekin = 17.6866959075726 | erot = 16.5050138456572 | epot = -67.7561594428204 | etot = -33.5644496895906 +6000 ekin = 18.1531343302964 | erot = 16.5325161302815 | epot = -68.2501001506509 | etot = -33.564449690073 +7000 ekin = 18.680653493314 | erot = 16.5738535187235 | epot = -68.8189567014344 | etot = -33.5644496893969 +8000 ekin = 19.2766528199695 | erot = 16.6261515879628 | epot = -69.4672540969553 | etot = -33.564449689023 +9000 ekin = 19.9461490397319 | erot = 16.6908475985738 | epot = -70.201446326231 | etot = -33.5644496879253 +10000 ekin = 20.6973181248474 | erot = 16.7772960438528 | epot = -71.039063854854 | etot = -33.5644496861538 +11000 ekin = 21.539522624792 | erot = 16.9014209971989 | epot = -72.0053933083053 | etot = -33.5644496863144 +12000 ekin = 22.4717498465051 | erot = 17.0791755563662 | epot = -73.1153750880493 | etot = -33.5644496851781 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816828 | etot = -33.5644496847026 +14000 ekin = 24.6044210071246 | erot = 17.6425688028838 | epot = -75.8114394947881 | etot = -33.5644496847798 +15000 ekin = 25.7999389267744 | erot = 18.0453525578634 | epot = -77.4097411694886 | etot = -33.5644496848508 +16000 ekin = 27.0739775537123 | erot = 18.5361142332912 | epot = -79.1745414730767 | etot = -33.5644496860731 +17000 ekin = 28.4119581304118 | erot = 19.1137262760959 | epot = -81.0901340949635 | etot = -33.5644496884557 +18000 ekin = 29.7909545183303 | erot = 19.7704759932755 | epot = -83.1258802031785 | etot = -33.5644496915727 +19000 ekin = 31.1831510307732 | erot = 20.4915974540495 | epot = -85.2391981805601 | etot = -33.5644496957374 +20000 ekin = 32.5560965367943 | erot = 21.2528351748734 | epot = -87.3733814125724 | etot = -33.5644497009047 +21000 ekin = 33.868330987566 | erot = 22.0156446407476 | epot = -89.4484253379455 | etot = -33.5644497096318 +22000 ekin = 35.0747510230858 | erot = 22.7306302808711 | epot = -91.3698310187509 | etot = -33.564449714794 +23000 ekin = 36.1427935644227 | erot = 23.3543658008634 | epot = -93.0616090845426 | etot = -33.5644497192564 +24000 ekin = 37.0484240543211 | erot = 23.8536351256838 | epot = -94.4665089004161 | etot = -33.5644497204113 +25000 ekin = 37.7873483857427 | erot = 24.2156130941775 | epot = -95.5674111990494 | etot = -33.5644497191292 +26000 ekin = 38.3695951222899 | erot = 24.4472028227103 | epot = -96.3812476612834 | etot = -33.5644497162832 +27000 ekin = 38.8142451991145 | erot = 24.5696496438673 | epot = -96.9483445558084 | etot = -33.5644497128266 +28000 ekin = 39.1436511594781 | erot = 24.6108705414904 | epot = -97.3189714104584 | etot = -33.5644497094899 +29000 ekin = 39.3799077053091 | erot = 24.5987493007977 | epot = -97.5431067127119 | etot = -33.5644497066052 +30000 ekin = 39.5437187767927 | erot = 24.5572061990977 | epot = -97.6653746802842 | etot = -33.5644497043938 +31000 ekin = 39.6556538792225 | erot = 24.5025482878245 | epot = -97.7226518696582 | etot = -33.5644497026112 +32000 ekin = 39.7376908979144 | erot = 24.4447365565287 | epot = -97.7468771552201 | etot = -33.5644497007771 +33000 ekin = 39.8178410436037 | erot = 24.3917276701332 | epot = -97.7740184125884 | etot = -33.5644496988515 +34000 ekin = 39.927618714488 | erot = 24.3494773308408 | epot = -97.8415457422131 | etot = -33.5644496968843 +35000 ekin = 40.0972017271435 | erot = 24.3220925820223 | epot = -97.9837440042509 | etot = -33.564449695085 +36000 ekin = 40.3554758289768 | erot = 24.3121132861349 | epot = -98.2320388089531 | etot = -33.5644496938414 +37000 ekin = 40.7253172241835 | erot = 24.319453116459 | epot = -98.6092200342501 | etot = -33.5644496936077 +38000 ekin = 41.2184614577313 | erot = 24.3399425110989 | epot = -99.1228536635565 | etot = -33.5644496947263 +39000 ekin = 41.8315835745705 | erot = 24.3642621379391 | epot = -99.7602954097928 | etot = -33.5644496972833 +40000 ekin = 42.5444333388241 | erot = 24.3777906096182 | epot = -100.486673649662 | etot = -33.5644497012195 +41000 ekin = 43.3221534386097 | erot = 24.3619359806971 | epot = -101.248539124814 | etot = -33.5644497055069 +42000 ekin = 44.1232219530953 | erot = 24.2968159626988 | epot = -101.984487625362 | etot = -33.564449709568 +43000 ekin = 44.904300844132 | erot = 24.1647850477408 | epot = -102.633535604778 | etot = -33.5644497129052 +44000 ekin = 45.6258073685734 | erot = 23.9537754776322 | epot = -103.144032561023 | etot = -33.5644497148173 +45000 ekin = 46.2557013508695 | erot = 23.6596129163771 | epot = -103.479763983876 | etot = -33.5644497166297 +46000 ekin = 46.7711396854538 | erot = 23.2746461161496 | epot = -103.610235519163 | etot = -33.5644497175596 +47000 ekin = 47.1576706465393 | erot = 22.7983985986729 | epot = -103.520518961432 | etot = -33.5644497162194 +48000 ekin = 47.4067411848207 | erot = 22.2418927069086 | epot = -103.213083606725 | etot = -33.5644497149953 +49000 ekin = 47.5134307536654 | erot = 21.6212608371917 | epot = -102.69914130377 | etot = -33.564449712913 +50000 ekin = 47.4750496002015 | erot = 20.9637753825402 | epot = -102.0032746914 | etot = -33.5644497086583 +51000 ekin = 47.2893433305643 | erot = 20.3140174296325 | epot = -101.167810469159 | etot = -33.5644497089619 +52000 ekin = 46.9527474071891 | erot = 19.6808685522296 | epot = -100.198065668178 | etot = -33.5644497087591 +53000 ekin = 46.4669221029446 | erot = 19.0628634962124 | epot = -99.0942353064246 | etot = -33.5644497072675 +54000 ekin = 45.8347987943741 | erot = 18.4752794596828 | epot = -97.8745279599047 | etot = -33.5644497058478 +55000 ekin = 45.0590316628642 | erot = 17.9341671577877 | epot = -96.5576485255772 | etot = -33.5644497049254 +56000 ekin = 44.1409291390466 | erot = 17.4520797326575 | epot = -95.1574585762252 | etot = -33.5644497045211 +57000 ekin = 43.0792908324229 | erot = 17.0373342694525 | epot = -93.6810748066133 | etot = -33.5644497047379 +58000 ekin = 41.8704923540616 | erot = 16.6939394056078 | epot = -92.1288814650828 | etot = -33.5644497054134 +59000 ekin = 40.5509408803243 | erot = 16.4316140927963 | epot = -90.5470046657502 | etot = -33.5644496926296 +60000 ekin = 39.1975830612683 | erot = 16.2583411314117 | epot = -89.0203738856281 | etot = -33.564449692948 +61000 ekin = 35.7114984384268 | erot = 15.7928074869535 | epot = -85.0687559055495 | etot = -33.5644499801692 +62000 ekin = 34.7372517506983 | erot = 15.8094409096042 | epot = -84.1111427027985 | etot = -33.564450042496 +63000 ekin = 35.8178089566995 | erot = 16.1653492511937 | epot = -85.5476088513059 | etot = -33.5644506434127 +64000 ekin = 34.8692363703958 | erot = 16.1670101597179 | epot = -84.6006971860838 | etot = -33.5644506559701 +65000 ekin = 33.846449455545 | erot = 16.1402632189654 | epot = -83.5511633293456 | etot = -33.5644506548352 +66000 ekin = 32.7636419796978 | erot = 16.0751240440806 | epot = -82.4032166770508 | etot = -33.5644506532724 +67000 ekin = 31.6420680628897 | erot = 15.970564295673 | epot = -81.1770830093356 | etot = -33.5644506507729 +68000 ekin = 30.5061166759974 | erot = 15.8342590047108 | epot = -79.904826328435 | etot = -33.5644506477268 +69000 ekin = 29.3793899831146 | erot = 15.6784092891742 | epot = -78.6222499180456 | etot = -33.5644506457568 +70000 ekin = 28.2842777970645 | erot = 15.5192251789786 | epot = -77.3679536187083 | etot = -33.5644506426651 +71000 ekin = 27.2428007223146 | erot = 15.3775924468384 | epot = -76.1848438089721 | etot = -33.5644506398192 +72000 ekin = 26.2738583640503 | erot = 15.2738682128135 | epot = -75.1121772142993 | etot = -33.5644506374354 +73000 ekin = 25.3929266243352 | erot = 15.2252389252993 | epot = -74.1826161852624 | etot = -33.5644506356278 +74000 ekin = 24.6118800235924 | erot = 15.2440811522979 | epot = -73.4204118109397 | etot = -33.5644506350493 +75000 ekin = 23.9285421197386 | erot = 15.2937064902862 | epot = -72.7866996078894 | etot = -33.5644509978646 +76000 ekin = 23.6014258497366 | erot = 14.5530249139085 | epot = -71.7189013877723 | etot = -33.5644506241273 +77000 ekin = 24.0021186681998 | erot = 14.6672556253499 | epot = -72.2338249120015 | etot = -33.5644506184517 +78000 ekin = 23.7667117018473 | erot = 14.8821032755388 | epot = -72.2132655967964 | etot = -33.5644506194103 +79000 ekin = 23.6362408803455 | erot = 15.1573231058556 | epot = -72.3580146069965 | etot = -33.5644506207955 +80000 ekin = 23.6008292998183 | erot = 15.4801164769237 | epot = -72.6453963992505 | etot = -33.5644506225085 +81000 ekin = 23.6479278988512 | erot = 15.8366782045229 | epot = -73.0490567276813 | etot = -33.5644506243072 +82000 ekin = 23.763195852744 | erot = 16.2135577483195 | epot = -73.541204227137 | etot = -33.5644506260735 +83000 ekin = 23.93133805131 | erot = 16.5989137528028 | epot = -74.0947024318273 | etot = -33.5644506277145 +84000 ekin = 24.1405337461498 | erot = 16.9832739889214 | epot = -74.6882583637893 | etot = -33.5644506287181 +85000 ekin = 24.3851366362468 | erot = 17.3594190811792 | epot = -75.3090063475356 | etot = -33.5644506301095 +86000 ekin = 24.6499622429188 | erot = 17.7229731863038 | epot = -75.937386060464 | etot = -33.5644506312414 +87000 ekin = 24.9195866966175 | erot = 18.0734917202536 | epot = -76.5575290489239 | etot = -33.5644506320529 +88000 ekin = 25.1793742014134 | erot = 18.4146339772087 | epot = -77.1584588111687 | etot = -33.5644506325466 +89000 ekin = 25.4156568494637 | erot = 18.753968669385 | epot = -77.7340761514942 | etot = -33.5644506326455 +90000 ekin = 25.6096840035671 | erot = 19.1040901404621 | epot = -78.2782247770918 | etot = -33.5644506330626 +91000 ekin = 25.7348417969792 | erot = 19.4865010462193 | epot = -78.7857934757851 | etot = -33.5644506325866 +92000 ekin = 25.7824117490222 | erot = 19.9168308436387 | epot = -79.2636932257648 | etot = -33.5644506331039 +93000 ekin = 25.7436484203088 | erot = 20.4015276208854 | epot = -79.7096266744372 | etot = -33.564450633243 +94000 ekin = 25.6107487399104 | erot = 20.949881961115 | epot = -80.1250813341981 | etot = -33.5644506331727 +95000 ekin = 25.3788454256131 | erot = 21.5718811146881 | epot = -80.5151771730697 | etot = -33.5644506327685 +96000 ekin = 25.0476635684687 | erot = 22.2778886106639 | epot = -80.8900028110571 | etot = -33.5644506319245 +97000 ekin = 24.6228037012584 | erot = 23.0785820232847 | epot = -81.2658363557742 | etot = -33.564450631231 +98000 ekin = 24.1163650303316 | erot = 23.980262455687 | epot = -81.6610781157268 | etot = -33.5644506297082 +99000 ekin = 23.5467601995482 | erot = 24.9897227937605 | epot = -82.1009336213136 | etot = -33.5644506280048 +100000 ekin = 22.9377076830221 | erot = 26.112544428779 | epot = -82.6147027382293 | etot = -33.5644506264282 +101000 ekin = 22.3162402354096 | erot = 27.3495277986626 | epot = -83.2302186594371 | etot = -33.5644506253649 +102000 ekin = 21.7099673799529 | erot = 28.6941289887159 | epot = -83.9685469938564 | etot = -33.5644506251876 +103000 ekin = 21.1440927333112 | erot = 30.1304131051784 | epot = -84.8389564645821 | etot = -33.5644506260925 +104000 ekin = 20.639036073264 | erot = 31.6318076720505 | epot = -85.8352943737208 | etot = -33.5644506284063 +105000 ekin = 20.2097356177992 | erot = 33.155951127779 | epot = -86.9301373769384 | etot = -33.5644506313601 +106000 ekin = 19.8659962936204 | erot = 34.6591523175009 | epot = -88.0895992441982 | etot = -33.5644506330769 +107000 ekin = 19.6196926152642 | erot = 36.1003389899193 | epot = -89.2844822415487 | etot = -33.5644506363652 +108000 ekin = 19.4737764770437 | erot = 37.4404659122968 | epot = -90.4786930287769 | etot = -33.5644506394364 +109000 ekin = 19.4257211237998 | erot = 38.6395727467532 | epot = -91.6297445157463 | etot = -33.5644506451932 +110000 ekin = 19.4643317381198 | erot = 39.6495422786743 | epot = -92.6783246653681 | etot = -33.564450648574 +111000 ekin = 19.5812097010477 | erot = 40.4340503208624 | epot = -93.5797106732505 | etot = -33.5644506513404 +112000 ekin = 19.7688752467926 | erot = 40.9641614007962 | epot = -94.297487301236 | etot = -33.5644506536472 +113000 ekin = 20.0199352606443 | erot = 41.2235617686336 | epot = -94.8079476827577 | etot = -33.5644506534798 +114000 ekin = 20.3316783135453 | erot = 41.2208106095024 | epot = -95.1169395739077 | etot = -33.56445065086 +115000 ekin = 20.7092934859803 | erot = 40.9902193450322 | epot = -95.2639634785888 | etot = -33.5644506475763 +116000 ekin = 21.1584070130043 | erot = 40.5711692188877 | epot = -95.2940268780899 | etot = -33.5644506461979 +117000 ekin = 21.6717401642267 | erot = 40.0068194492192 | epot = -95.2430102574592 | etot = -33.5644506440133 +118000 ekin = 22.2304498749665 | erot = 39.3449170916981 | epot = -95.1398176087205 | etot = -33.5644506420559 +119000 ekin = 22.8040322747498 | erot = 38.6279078104772 | epot = -94.9963907285437 | etot = -33.5644506433167 +120000 ekin = 23.3636455910773 | erot = 37.8733163419346 | epot = -94.8014125775743 | etot = -33.5644506445623 +121000 ekin = 23.8883342479557 | erot = 37.0853024873734 | epot = -94.5380873807793 | etot = -33.5644506454502 +122000 ekin = 24.3628295450724 | erot = 36.2617521254169 | epot = -94.1890323184744 | etot = -33.5644506479851 +123000 ekin = 24.7728939422973 | erot = 35.3896441641822 | epot = -93.7269887541634 | etot = -33.564450647684 +124000 ekin = 25.1206142173503 | erot = 34.4655545655721 | epot = -93.1506194284831 | etot = -33.5644506455608 +125000 ekin = 25.4216604350096 | erot = 33.503516320942 | epot = -92.4896273979272 | etot = -33.5644506419756 +126000 ekin = 25.6927735129487 | erot = 32.5281184075612 | epot = -91.7853425611144 | etot = -33.5644506406046 +127000 ekin = 25.9460883081157 | erot = 31.5650113724921 | epot = -91.0755503181686 | etot = -33.5644506375608 +128000 ekin = 26.1993872383113 | erot = 30.6366650539312 | epot = -90.4005029275328 | etot = -33.5644506352904 +129000 ekin = 26.4652741312988 | erot = 29.761033950875 | epot = -89.790758715097 | etot = -33.5644506329232 +130000 ekin = 26.7486727551143 | erot = 28.9506137583675 | epot = -89.2637371464425 | etot = -33.5644506329608 +131000 ekin = 27.0469092028967 | erot = 28.2034442942545 | epot = -88.8148041302784 | etot = -33.5644506331273 +132000 ekin = 27.354287486523 | erot = 27.516081388701 | epot = -88.4348195084624 | etot = -33.5644506332384 +133000 ekin = 27.6627378161327 | erot = 26.888810791231 | epot = -88.1159992405597 | etot = -33.564450633196 +134000 ekin = 27.967292318186 | erot = 26.3214524159643 | epot = -87.8531953671446 | etot = -33.5644506329943 +135000 ekin = 28.2641150378973 | erot = 25.8141340320123 | epot = -87.6426997025848 | etot = -33.5644506326751 +136000 ekin = 28.5509978141275 | erot = 25.3673179322137 | epot = -87.4827663786045 | etot = -33.5644506322633 +137000 ekin = 28.8259159092095 | erot = 24.9801644637669 | epot = -87.3705310053013 | etot = -33.5644506323249 +138000 ekin = 29.0842610649225 | erot = 24.6492546073972 | epot = -87.2979663044031 | etot = -33.5644506320834 +139000 ekin = 29.3272222877147 | erot = 24.3700782380114 | epot = -87.2617511574221 | etot = -33.5644506316961 +140000 ekin = 29.5579798491409 | erot = 24.1376580585839 | epot = -87.2600885391577 | etot = -33.5644506314329 +141000 ekin = 29.7799846346147 | erot = 23.946242993064 | epot = -87.2906782589293 | etot = -33.5644506312505 +142000 ekin = 29.9959841884821 | erot = 23.7899704636108 | epot = -87.3504052832972 | etot = -33.5644506312043 +143000 ekin = 30.20703491277 | erot = 23.6632996950733 | epot = -87.4347852391637 | etot = -33.5644506313204 +144000 ekin = 30.411884002902 | erot = 23.5613798569439 | epot = -87.537714491437 | etot = -33.564450631591 +145000 ekin = 30.606845687222 | erot = 23.4803656669174 | epot = -87.6516619861197 | etot = -33.5644506319804 +146000 ekin = 30.786123077816 | erot = 23.4176420010831 | epot = -87.7682157113377 | etot = -33.5644506324387 +147000 ekin = 30.9424364770354 | erot = 23.3719366394343 | epot = -87.878823749381 | etot = -33.5644506329113 +148000 ekin = 31.0677916134895 | erot = 23.343321608025 | epot = -87.9755638548643 | etot = -33.5644506333498 +149000 ekin = 31.1542520331538 | erot = 23.3331254537238 | epot = -88.0518281205882 | etot = -33.5644506337106 +150000 ekin = 31.1946418128191 | erot = 23.3437996409618 | epot = -88.1028920877408 | etot = -33.5644506339599 +151000 ekin = 31.183806383935 | erot = 23.3785936220274 | epot = -88.1268506398047 | etot = -33.5644506338423 +152000 ekin = 31.1202290278342 | erot = 23.4412183836801 | epot = -88.1258980452558 | etot = -33.5644506337415 +153000 ekin = 31.0032553217694 | erot = 23.5372189789098 | epot = -88.1049249338573 | etot = -33.5644506331782 +154000 ekin = 30.8354559406818 | erot = 23.6729952127027 | epot = -88.0729017863056 | etot = -33.5644506329211 +155000 ekin = 30.6186135870613 | erot = 23.8551009557717 | epot = -88.0381651751801 | etot = -33.564450632347 +156000 ekin = 30.3571457582689 | erot = 24.0914721103803 | epot = -88.0130685002393 | etot = -33.5644506315902 +157000 ekin = 30.057410850046 | erot = 24.3907046676107 | epot = -88.012566148493 | etot = -33.5644506308362 +158000 ekin = 29.7256756923437 | erot = 24.762556719639 | epot = -88.0526830421884 | etot = -33.5644506302057 +159000 ekin = 29.3667041508031 | erot = 25.2124449846246 | epot = -88.1435997656418 | etot = -33.5644506302141 +160000 ekin = 28.9829375848383 | erot = 25.7406189361283 | epot = -88.2880071520223 | etot = -33.5644506310558 +161000 ekin = 28.5708031098758 | erot = 26.3449808633592 | epot = -88.4802346049617 | etot = -33.5644506317267 +162000 ekin = 28.1278607476191 | erot = 27.0188065006254 | epot = -88.7111178809976 | etot = -33.564450632753 +163000 ekin = 27.6515523776561 | erot = 27.7508923428494 | epot = -88.9668953542198 | etot = -33.5644506337143 +164000 ekin = 27.1398166575548 | erot = 28.5265897115537 | epot = -89.2308570046245 | etot = -33.564450635516 +165000 ekin = 26.59018012942 | erot = 29.3236809534503 | epot = -89.4783117201368 | etot = -33.5644506372666 +166000 ekin = 26.0027550424038 | erot = 30.1148491025895 | epot = -89.6820547838353 | etot = -33.564450638842 +167000 ekin = 25.3815734826451 | erot = 30.8714146428701 | epot = -89.8174387656406 | etot = -33.5644506401255 +168000 ekin = 24.7338280126237 | erot = 31.5656853660197 | epot = -89.8639640196521 | etot = -33.5644506410087 +169000 ekin = 24.0691061638315 | erot = 32.1733410341242 | epot = -89.8068978394117 | etot = -33.564450641456 +170000 ekin = 23.3986380903856 | erot = 32.6761770397929 | epot = -89.6392657713649 | etot = -33.5644506411864 +171000 ekin = 22.7350947047576 | erot = 33.0649339609238 | epot = -89.3644793058787 | etot = -33.5644506401972 +172000 ekin = 22.0927595064345 | erot = 33.3397459263048 | epot = -88.9969560711814 | etot = -33.5644506384421 +173000 ekin = 21.4881436133131 | erot = 33.5098602953131 | epot = -88.5624545444177 | etot = -33.5644506357915 +174000 ekin = 20.9424106184029 | erot = 33.5950638981387 | epot = -88.1019251458152 | etot = -33.5644506292736 +175000 ekin = 20.4887725385188 | erot = 33.6332952588445 | epot = -87.6865184248663 | etot = -33.5644506275031 +176000 ekin = 20.1459992745576 | erot = 33.6413286939825 | epot = -87.351778594707 | etot = -33.564450626167 +177000 ekin = 19.9273952403355 | erot = 33.6264319072463 | epot = -87.1182777732003 | etot = -33.5644506256185 +178000 ekin = 19.8405268115202 | erot = 33.5862782738567 | epot = -86.9912557124967 | etot = -33.5644506271198 +179000 ekin = 19.8828425829329 | erot = 33.5043404166444 | epot = -86.9516336276337 | etot = -33.5644506280564 +180000 ekin = 20.0524881206169 | erot = 33.3671042345424 | epot = -86.9840429849014 | etot = -33.5644506297421 +181000 ekin = 20.3414841297263 | erot = 33.1581782006462 | epot = -87.0641129622371 | etot = -33.5644506318646 +182000 ekin = 20.7352057198159 | erot = 32.8612622822523 | epot = -87.1609186361345 | etot = -33.5644506340663 +183000 ekin = 21.2137106223586 | erot = 32.4647477949406 | epot = -87.2429090531987 | etot = -33.5644506358994 +184000 ekin = 21.7537587720613 | erot = 31.9655803613327 | epot = -87.2837897705835 | etot = -33.5644506371895 +185000 ekin = 22.3286746031838 | erot = 31.3708022039154 | epot = -87.263927444786 | etot = -33.5644506376868 +186000 ekin = 22.9115100132845 | erot = 30.6990331536428 | epot = -87.1749938042474 | etot = -33.5644506373201 +187000 ekin = 23.4775030152572 | erot = 29.9792070479707 | epot = -87.0211606994407 | etot = -33.5644506362127 +188000 ekin = 24.0059463479901 | erot = 29.2469949106332 | epot = -86.8173918933289 | etot = -33.5644506347057 +189000 ekin = 24.4809955944174 | erot = 28.5392131436642 | epot = -86.5846593713795 | etot = -33.5644506332979 +190000 ekin = 24.8911658073071 | erot = 27.8871249849441 | epot = -86.3427414247871 | etot = -33.5644506325359 +191000 ekin = 25.2275609419512 | erot = 27.3101259966536 | epot = -86.1021375715765 | etot = -33.5644506329717 +192000 ekin = 25.4831011426741 | erot = 26.8121375634346 | epot = -85.8596893403555 | etot = -33.5644506342468 +193000 ekin = 25.2930335715097 | erot = 26.641089195829 | epot = -85.4985734034392 | etot = -33.5644506361005 +194000 ekin = 25.0352601614021 | erot = 26.652526548361 | epot = -85.2522373921847 | etot = -33.5644506824216 +195000 ekin = 25.0363508840831 | erot = 26.2378500699574 | epot = -84.838651623646 | etot = -33.5644506696055 +196000 ekin = 24.9648942549683 | erot = 25.7868302418778 | epot = -84.3161751669049 | etot = -33.5644506700588 +197000 ekin = 24.8200850732436 | erot = 25.3002719383815 | epot = -83.684807680627 | etot = -33.5644506690019 +198000 ekin = 24.6172884588533 | erot = 24.7762496503829 | epot = -82.957988775829 | etot = -33.5644506665928 +199000 ekin = 24.3770483830299 | erot = 24.2259949153857 | epot = -82.1674939619529 | etot = -33.5644506635372 +200000 ekin = 24.122436002035 | erot = 23.6691820640912 | epot = -81.3560687261623 | etot = -33.5644506600361 +201000 ekin = 23.8775516468524 | erot = 23.129174398578 | epot = -80.5711767022531 | etot = -33.5644506568227 +202000 ekin = 23.6646103059802 | erot = 22.6276096876317 | epot = -79.856670647895 | etot = -33.5644506542831 +203000 ekin = 23.5017139925634 | erot = 22.1809863327408 | epot = -79.2471509779163 | etot = -33.5644506526121 +204000 ekin = 23.4012931943709 | erot = 21.7992926193403 | epot = -78.7650364652273 | etot = -33.564450651516 +205000 ekin = 23.3698442687857 | erot = 21.4883950765935 | epot = -78.4226899967305 | etot = -33.5644506513513 +206000 ekin = 23.4080277663952 | erot = 21.2503388252223 | epot = -78.222817243383 | etot = -33.5644506517654 +207000 ekin = 23.510672424505 | erot = 21.0828853352514 | epot = -78.1580084122941 | etot = -33.5644506525377 +208000 ekin = 23.668353418069 | erot = 20.9827921925506 | epot = -78.2155962640904 | etot = -33.5644506534708 +209000 ekin = 23.8319531636404 | erot = 20.8686960092894 | epot = -78.2650998050505 | etot = -33.5644506321207 +210000 ekin = 24.1634900876545 | erot = 20.8246815259943 | epot = -78.5526222834943 | etot = -33.5644506698455 +211000 ekin = 24.4545474929207 | erot = 20.8320949387518 | epot = -78.8510930934304 | etot = -33.564450661758 +212000 ekin = 24.7210588847004 | erot = 20.8889178093638 | epot = -79.1744273565512 | etot = -33.564450662487 +213000 ekin = 24.9762555918736 | erot = 20.995657067092 | epot = -79.5363633251364 | etot = -33.5644506661708 +214000 ekin = 25.2054830046564 | erot = 21.1345527593257 | epot = -79.904486431005 | etot = -33.5644506670229 +215000 ekin = 25.4055444850595 | erot = 21.2948000239986 | epot = -80.2647951766001 | etot = -33.564450667542 +216000 ekin = 25.5773395550173 | erot = 21.4659469017842 | epot = -80.6077371248694 | etot = -33.5644506680679 +217000 ekin = 25.7224226234168 | erot = 21.6383314527717 | epot = -80.9252047446809 | etot = -33.5644506684925 +218000 ekin = 25.8456307141236 | erot = 21.7996006617657 | epot = -81.2096820449196 | etot = -33.5644506690303 +219000 ekin = 25.9524523541736 | erot = 21.9358336225136 | epot = -81.4527366463228 | etot = -33.5644506696356 +220000 ekin = 26.0480501371294 | erot = 22.0331400323276 | epot = -81.6456408394172 | etot = -33.5644506699602 +221000 ekin = 26.1377559921142 | erot = 22.0801399062462 | epot = -81.7823465685532 | etot = -33.5644506701928 +222000 ekin = 26.2262421157048 | erot = 22.0692633440543 | epot = -81.859956129764 | etot = -33.564450670005 +223000 ekin = 26.3184403630266 | erot = 21.9982474658049 | epot = -81.8811384982253 | etot = -33.5644506693938 +224000 ekin = 26.4171271373519 | erot = 21.8710288815675 | epot = -81.8526066880913 | etot = -33.5644506691719 +225000 ekin = 26.5225389104719 | erot = 21.6965423523057 | epot = -81.7835319309085 | etot = -33.5644506681309 +226000 ekin = 26.7157923548783 | erot = 21.3119214437842 | epot = -81.5921644821736 | etot = -33.5644506835112 +227000 ekin = 27.2484396437764 | erot = 20.6374955149859 | epot = -81.4503858460509 | etot = -33.5644506872886 +228000 ekin = 27.5078528971482 | erot = 20.2748179574152 | epot = -81.3471215226765 | etot = -33.564450668113 +229000 ekin = 27.6312830550944 | erot = 19.9858964954709 | epot = -81.1816302175473 | etot = -33.564450666982 +230000 ekin = 27.7676058404246 | erot = 19.7189438600613 | epot = -81.0510003675302 | etot = -33.5644506670444 +231000 ekin = 27.9171898995783 | erot = 19.4851196432287 | epot = -80.9667602108582 | etot = -33.5644506680513 +232000 ekin = 28.075807909498 | erot = 19.2892055600519 | epot = -80.9294641380373 | etot = -33.5644506684874 +233000 ekin = 28.2354888581722 | erot = 19.1284398309988 | epot = -80.9283793559407 | etot = -33.5644506667697 +234000 ekin = 28.3953039485459 | erot = 19.0132859353609 | epot = -80.9730405513788 | etot = -33.564450667472 +235000 ekin = 28.5569493494506 | erot = 18.9585387746691 | epot = -81.0799387921407 | etot = -33.564450668021 +236000 ekin = 28.7166448189613 | erot = 18.9671002034186 | epot = -81.2481956905202 | etot = -33.5644506681403 +237000 ekin = 28.8725023819759 | erot = 19.0433381874627 | epot = -81.4802912374047 | etot = -33.5644506679661 +238000 ekin = 29.0257746255977 | erot = 19.1916941122354 | epot = -81.781919405367 | etot = -33.5644506675339 +239000 ekin = 29.1795842186893 | erot = 19.4168064167824 | epot = -82.1608413029194 | etot = -33.5644506674477 +240000 ekin = 29.3337146102013 | erot = 19.7090725309664 | epot = -82.6072378098102 | etot = -33.5644506686425 +241000 ekin = 29.4868078967125 | erot = 20.0596352268188 | epot = -83.1108937928375 | etot = -33.5644506693062 +242000 ekin = 29.6351003169461 | erot = 20.4605457842952 | epot = -83.6600967717312 | etot = -33.5644506704898 +243000 ekin = 29.8921802425375 | erot = 20.6958964400281 | epot = -84.1525273495514 | etot = -33.5644506669859 +244000 ekin = 30.2594419587798 | erot = 20.964961730853 | epot = -84.7888543939581 | etot = -33.5644507043253 +245000 ekin = 30.3074620328625 | erot = 21.308999500704 | epot = -85.1809122847658 | etot = -33.5644507511994 +246000 ekin = 30.6998172933751 | erot = 21.0861202554954 | epot = -85.3503880690886 | etot = -33.5644505202181 +247000 ekin = 31.2652124059134 | erot = 21.7433599271938 | epot = -86.5730230770323 | etot = -33.5644507439251 +248000 ekin = 31.2039013197185 | erot = 22.3578318778188 | epot = -87.1261839420136 | etot = -33.5644507444763 +249000 ekin = 31.0628965882796 | erot = 22.9361503364912 | epot = -87.5634976683527 | etot = -33.5644507435818 +250000 ekin = 30.8544219835667 | erot = 23.4738999845995 | epot = -87.8927727106867 | etot = -33.5644507425205 +251000 ekin = 30.5979929542448 | erot = 23.973249537305 | epot = -88.1356932313339 | etot = -33.5644507397841 +252000 ekin = 30.3186084933224 | erot = 24.447023432737 | epot = -88.3300826628831 | etot = -33.5644507368237 +253000 ekin = 30.0416328683412 | erot = 24.9117142614702 | epot = -88.5177978640591 | etot = -33.5644507342476 +254000 ekin = 29.6651322242409 | erot = 25.3352238225117 | epot = -88.5648072260424 | etot = -33.5644511792898 +255000 ekin = 27.9972596304248 | erot = 25.3436445664535 | epot = -86.9053550133662 | etot = -33.5644508164878 +256000 ekin = 27.4480536507435 | erot = 26.2038023388295 | epot = -87.2163067908443 | etot = -33.5644508012713 +257000 ekin = 28.5107044681316 | erot = 27.5793602338718 | epot = -89.6545158781981 | etot = -33.5644511761947 +258000 ekin = 28.9485040029364 | erot = 27.9141399631527 | epot = -90.4270947740165 | etot = -33.5644508079275 +259000 ekin = 29.1923898090981 | erot = 28.2760336628793 | epot = -91.0328742826499 | etot = -33.5644508106724 +260000 ekin = 29.442065950696 | erot = 28.6795119903338 | epot = -91.6860287571124 | etot = -33.5644508160826 +261000 ekin = 29.6845039883694 | erot = 29.1068404637727 | epot = -92.3557952702589 | etot = -33.5644508181168 +262000 ekin = 29.8834680797453 | erot = 29.5461970803508 | epot = -92.9941159814699 | etot = -33.5644508213738 +263000 ekin = 30.0159351907403 | erot = 29.9649097381375 | epot = -93.5452957538687 | etot = -33.5644508249909 +264000 ekin = 30.0524877646951 | erot = 30.3384906869752 | epot = -93.9554292802054 | etot = -33.5644508285351 +265000 ekin = 29.9659450397006 | erot = 30.6431999053458 | epot = -94.1735957767029 | etot = -33.5644508316564 +266000 ekin = 29.7355380957043 | erot = 30.8554934503359 | epot = -94.1554823800756 | etot = -33.5644508340354 +267000 ekin = 29.350217253122 | erot = 30.9531552650632 | epot = -93.8678233536458 | etot = -33.5644508354606 +268000 ekin = 28.8109215599824 | erot = 30.9159121160793 | epot = -93.2912845119104 | etot = -33.5644508358487 +269000 ekin = 28.1312299025676 | erot = 30.72588001067 | epot = -92.4215607498475 | etot = -33.5644508366099 +270000 ekin = 27.3365120330892 | erot = 30.3685462543054 | epot = -91.2695091419232 | etot = -33.5644508545286 +271000 ekin = 26.4621552466015 | erot = 29.8348321072944 | epot = -89.8614382054951 | etot = -33.5644508515991 +272000 ekin = 25.5514537840266 | erot = 29.1238715109503 | epot = -88.2397761424711 | etot = -33.5644508474942 +273000 ekin = 24.6528090192241 | erot = 28.2453291639337 | epot = -86.4625890255924 | etot = -33.5644508424347 +274000 ekin = 23.821234650199 | erot = 27.2200000603148 | epot = -84.6056855414306 | etot = -33.5644508309167 +275000 ekin = 22.972977788893 | erot = 26.0804823635616 | epot = -82.6179111120453 | etot = -33.5644509595907 +276000 ekin = 22.0549791970788 | erot = 24.8883860441621 | epot = -80.507816055329 | etot = -33.564450814088 +277000 ekin = 22.2918454486476 | erot = 23.6844629884912 | epot = -79.5407594438925 | etot = -33.5644510067537 +278000 ekin = 22.2933944834357 | erot = 22.3796695906513 | epot = -78.237514901963 | etot = -33.5644508278759 +279000 ekin = 22.3659748249692 | erot = 21.1183819744112 | epot = -77.0488076286914 | etot = -33.5644508293109 +280000 ekin = 22.5183002078395 | erot = 19.9334324614475 | epot = -76.0161834966364 | etot = -33.5644508273493 +281000 ekin = 22.7529481191282 | erot = 18.8478601493533 | epot = -75.1652590940401 | etot = -33.5644508255585 +282000 ekin = 23.0795879184844 | erot = 17.877696647541 | epot = -74.5217353872615 | etot = -33.5644508212361 +283000 ekin = 23.5210121271395 | erot = 17.0345324476772 | epot = -74.1199953957519 | etot = -33.5644508209352 +284000 ekin = 24.0799247559117 | erot = 16.3233784659049 | epot = -73.9677540517901 | etot = -33.5644508299735 +285000 ekin = 24.7785446246702 | erot = 15.7478244913859 | epot = -74.0908199422723 | etot = -33.5644508262162 +286000 ekin = 25.6368387345602 | erot = 15.3047487828053 | epot = -74.5060383422943 | etot = -33.5644508249288 +287000 ekin = 26.6214548224918 | erot = 14.9922504829504 | epot = -75.1781561309387 | etot = -33.5644508254965 +288000 ekin = 27.7267158888742 | erot = 14.8012865017222 | epot = -76.092453221868 | etot = -33.5644508312716 +289000 ekin = 28.8920167227402 | erot = 14.7169892845884 | epot = -77.1734568439709 | etot = -33.5644508366423 +290000 ekin = 30.0553666648459 | erot = 14.7251675417739 | epot = -78.3449850482838 | etot = -33.5644508416639 +291000 ekin = 31.1595769632409 | erot = 14.8119291202727 | epot = -79.5359569291001 | etot = -33.5644508455866 +292000 ekin = 32.1608216689788 | erot = 14.9640713088948 | epot = -80.6893438261594 | etot = -33.5644508482858 +293000 ekin = 33.0319319380116 | erot = 15.1681739054538 | epot = -81.7645566935981 | etot = -33.5644508501327 +294000 ekin = 33.7599421346893 | erot = 15.408810677985 | epot = -82.7332036642727 | etot = -33.5644508515984 +295000 ekin = 34.3413485939618 | erot = 15.6673943342359 | epot = -83.5731937811138 | etot = -33.5644508529161 +296000 ekin = 34.7782829446679 | erot = 15.9229210434156 | epot = -84.2656548420787 | etot = -33.5644508539951 +297000 ekin = 35.0767101392297 | erot = 16.1546669536392 | epot = -84.7958279474613 | etot = -33.5644508545924 +298000 ekin = 35.2457989813398 | erot = 16.3457320030263 | epot = -85.1559818388994 | etot = -33.5644508545332 +299000 ekin = 35.2970066855107 | erot = 16.4859983979418 | epot = -85.3474559372914 | etot = -33.5644508538389 +300000 ekin = 35.2422237261552 | erot = 16.573594168153 | epot = -85.380268746981 | etot = -33.5644508526728 +301000 ekin = 35.0916597610679 | erot = 16.6147820199689 | epot = -85.2708926322436 | etot = -33.5644508512068 +302000 ekin = 34.8528128910437 | erot = 16.6227287108284 | epot = -85.0399924513857 | etot = -33.5644508495136 +303000 ekin = 34.5312597670471 | erot = 16.6156181966321 | epot = -84.7113288112829 | etot = -33.5644508476037 +304000 ekin = 34.131367434132 | erot = 16.6227567332235 | epot = -84.3185750111405 | etot = -33.5644508437849 +305000 ekin = 33.6571822643369 | erot = 16.6720234605658 | epot = -83.8936565670678 | etot = -33.5644508421651 +306000 ekin = 33.1151986332002 | erot = 16.7769746117295 | epot = -83.4566240858641 | etot = -33.5644508409344 +307000 ekin = 32.5134330702729 | erot = 16.9437629168019 | epot = -83.0216468273944 | etot = -33.5644508403197 +308000 ekin = 31.8601474906691 | erot = 17.1694637372836 | epot = -82.5940620683869 | etot = -33.5644508404342 +309000 ekin = 31.1628016434418 | erot = 17.4420089824945 | epot = -82.1692614669022 | etot = -33.5644508409659 +310000 ekin = 30.4284939703051 | erot = 17.7430091432334 | epot = -81.7359539560319 | etot = -33.5644508424934 +311000 ekin = 29.6636970636957 | erot = 18.0450727085003 | epot = -81.2732206157428 | etot = -33.5644508435468 +312000 ekin = 28.8763119838117 | erot = 18.3211026917138 | epot = -80.7618655199236 | etot = -33.5644508443981 +313000 ekin = 28.0757317031842 | erot = 18.5482322979291 | epot = -80.1884148456634 | etot = -33.5644508445501 +314000 ekin = 27.2754576014843 | erot = 18.7102692133756 | epot = -79.5501776586764 | etot = -33.5644508438165 +315000 ekin = 26.4927512875096 | erot = 18.8002978244007 | epot = -78.8574999542301 | etot = -33.5644508423198 +316000 ekin = 25.747682520664 | erot = 18.8201859999041 | epot = -78.132319360867 | etot = -33.564450840299 +317000 ekin = 25.0614905058277 | erot = 18.7788964667723 | epot = -77.4048378106377 | etot = -33.5644508380377 +318000 ekin = 24.4546904068649 | erot = 18.6903703700934 | epot = -76.7095116127357 | etot = -33.5644508357774 +319000 ekin = 23.9454326766056 | erot = 18.5716676910418 | epot = -76.0815512013104 | etot = -33.564450833663 +320000 ekin = 23.5484361618332 | erot = 18.4417359442004 | epot = -75.5546229377731 | etot = -33.5644508317395 +321000 ekin = 23.2745454666142 | erot = 18.3209670206188 | epot = -75.159963317225 | etot = -33.5644508299921 +322000 ekin = 23.1307065450427 | erot = 18.2311244116958 | epot = -74.9262817851812 | etot = -33.5644508284427 +323000 ekin = 23.1199305195539 | erot = 18.1948729378857 | epot = -74.8792542846864 | etot = -33.5644508272467 +324000 ekin = 23.2402241371604 | erot = 18.2346442880494 | epot = -75.0393192519605 | etot = -33.5644508267507 +325000 ekin = 23.4710021372648 | erot = 18.3668956954565 | epot = -75.4023486640661 | etot = -33.5644508313448 +326000 ekin = 23.7795455090648 | erot = 18.5932769386575 | epot = -75.9372732822622 | etot = -33.5644508345399 +327000 ekin = 24.1343713308685 | erot = 18.9009306659146 | epot = -76.5997528363167 | etot = -33.5644508395337 +328000 ekin = 24.4953646019599 | erot = 19.2611055950044 | epot = -77.3209210428185 | etot = -33.5644508458542 +329000 ekin = 24.8184483226243 | erot = 19.6309716494425 | epot = -78.0138708244921 | etot = -33.5644508524254 +330000 ekin = 25.0648153577033 | erot = 19.9600875039469 | epot = -78.5893537191492 | etot = -33.564450857499 +331000 ekin = 25.2101383722027 | erot = 20.2008919381154 | epot = -78.9754811706424 | etot = -33.5644508603242 +332000 ekin = 25.2457706638964 | erot = 20.3248269291664 | epot = -79.1350484526804 | etot = -33.5644508596175 +333000 ekin = 25.1861890029755 | erot = 20.3296166389972 | epot = -79.080256497531 | etot = -33.5644508555582 +334000 ekin = 25.06621909807 | erot = 20.2399843242203 | epot = -78.8706542714784 | etot = -33.5644508491881 +335000 ekin = 24.9333683336748 | erot = 20.1009816218885 | epot = -78.5988007975495 | etot = -33.5644508419862 +336000 ekin = 24.8381114575746 | erot = 19.9670256544153 | epot = -78.3695879473404 | etot = -33.5644508353505 +337000 ekin = 24.8247545151604 | erot = 19.8908557635149 | epot = -78.2800611094823 | etot = -33.564450830807 +338000 ekin = 24.9246805342402 | erot = 19.9088859975838 | epot = -78.3980173598233 | etot = -33.5644508279992 +339000 ekin = 25.1522743470225 | erot = 20.043365846569 | epot = -78.7600910209592 | etot = -33.5644508273677 +340000 ekin = 25.5040328015065 | erot = 20.3063243572631 | epot = -79.3748079874543 | etot = -33.5644508286847 +341000 ekin = 25.9593882032928 | erot = 20.6972938179576 | epot = -80.2211328527409 | etot = -33.5644508314906 +342000 ekin = 26.4842114255991 | erot = 21.206040618102 | epot = -81.2547028790046 | etot = -33.5644508353035 +343000 ekin = 27.0356929913546 | erot = 21.8153279723555 | epot = -82.4154718032949 | etot = -33.5644508395848 +344000 ekin = 27.567697334587 | erot = 22.5033872894653 | epot = -83.6355354678824 | etot = -33.5644508438302 +345000 ekin = 28.0359749647809 | erot = 23.2463366467822 | epot = -84.846762459203 | etot = -33.5644508476399 +346000 ekin = 28.4026013553742 | erot = 24.0201112992316 | epot = -85.9871635053201 | etot = -33.5644508507143 +347000 ekin = 28.6398915195253 | erot = 24.8020103746405 | epot = -87.0063527468454 | etot = -33.5644508526796 +348000 ekin = 28.7326075378057 | erot = 25.5714490943132 | epot = -87.8685074861033 | etot = -33.5644508539845 +349000 ekin = 28.6752584344467 | erot = 26.310018084166 | epot = -88.54972737313 | etot = -33.5644508545173 +350000 ekin = 28.4730637357388 | erot = 27.0009502159403 | epot = -89.038464806251 | etot = -33.5644508545719 +351000 ekin = 28.139537848467 | erot = 27.6270646737408 | epot = -89.3310533768684 | etot = -33.5644508546605 +352000 ekin = 27.6929580738718 | erot = 28.1676652362932 | epot = -89.4250741654184 | etot = -33.5644508552534 +353000 ekin = 27.1526950366655 | erot = 28.5958100265632 | epot = -89.3129559197891 | etot = -33.5644508565604 +354000 ekin = 26.5365141387242 | erot = 28.8781341172769 | epot = -88.9790991143028 | etot = -33.5644508583017 +355000 ekin = 25.859879983625 | erot = 28.979303109793 | epot = -88.4036339530082 | etot = -33.5644508595902 +356000 ekin = 25.1375717946349 | erot = 28.8722956886234 | epot = -87.5743183425605 | etot = -33.5644508593022 +357000 ekin = 24.3868741548746 | erot = 28.5495289602174 | epot = -86.5008539717697 | etot = -33.5644508566778 +358000 ekin = 23.6300778926847 | erot = 28.0297879777441 | epot = -85.2243167222827 | etot = -33.5644508518539 +359000 ekin = 22.8939201469121 | erot = 27.3556770360709 | epot = -83.8140480289405 | etot = -33.5644508459575 +360000 ekin = 22.2065780073029 | erot = 26.5834479667625 | epot = -82.3544768140978 | etot = -33.5644508400324 +361000 ekin = 21.5986345635183 | erot = 25.7744654427431 | epot = -80.9375508371388 | etot = -33.5644508308774 +362000 ekin = 21.1083260621098 | erot = 24.989507840873 | epot = -79.6622847318363 | etot = -33.5644508288535 +363000 ekin = 20.7375100619861 | erot = 24.2576398933005 | epot = -78.5596007834792 | etot = -33.5644508281925 +364000 ekin = 20.4760033679782 | erot = 23.5946470164008 | epot = -77.6351012127697 | etot = -33.5644508283907 +365000 ekin = 20.3079089893774 | erot = 23.0095138965374 | epot = -76.8818737148743 | etot = -33.5644508289595 +366000 ekin = 20.2147979336069 | erot = 22.5083719357563 | epot = -76.2876206988662 | etot = -33.564450829503 +367000 ekin = 20.1786185360507 | erot = 22.0973297017962 | epot = -75.8403990676676 | etot = -33.5644508298207 +368000 ekin = 20.1837486799377 | erot = 21.783527063494 | epot = -75.5317265732851 | etot = -33.5644508298534 +369000 ekin = 20.2182310118496 | erot = 21.5747388187329 | epot = -75.3574206602588 | etot = -33.5644508296764 +370000 ekin = 20.2742556079346 | erot = 21.4781104693601 | epot = -75.3168169068273 | etot = -33.5644508295326 +371000 ekin = 20.3477066126786 | erot = 21.4982876397919 | epot = -75.4104450816055 | etot = -33.5644508291351 +372000 ekin = 20.4391769085933 | erot = 21.6370751258538 | epot = -75.6407028633516 | etot = -33.5644508289045 +373000 ekin = 20.5523906694389 | erot = 21.8921389377654 | epot = -76.0089804360871 | etot = -33.5644508288828 +374000 ekin = 20.6947607299073 | erot = 22.2561865203728 | epot = -76.5153980789369 | etot = -33.5644508286568 +375000 ekin = 20.8734352290091 | erot = 22.7176361068752 | epot = -77.1555221653772 | etot = -33.5644508294929 +376000 ekin = 21.0894935045173 | erot = 23.2620769849342 | epot = -77.9160213200335 | etot = -33.564450830582 +377000 ekin = 21.3446674637595 | erot = 23.8720082856019 | epot = -78.7811265808815 | etot = -33.5644508315201 +378000 ekin = 21.6424854229658 | erot = 24.5275644041121 | epot = -79.7345006599212 | etot = -33.5644508328433 +379000 ekin = 21.9906215821683 | erot = 25.2058289792437 | epot = -80.7609013956721 | etot = -33.5644508342601 +380000 ekin = 22.3975872845819 | erot = 25.8799316876613 | epot = -81.8419698101057 | etot = -33.5644508378624 +381000 ekin = 22.8474625365151 | erot = 26.5196756830445 | epot = -82.9315890609908 | etot = -33.5644508414312 +382000 ekin = 23.3214968285656 | erot = 27.0935868815677 | epot = -83.9795345554676 | etot = -33.5644508453342 +383000 ekin = 23.798948647365 | erot = 27.5682880228108 | epot = -84.9316875192928 | etot = -33.564450849117 +384000 ekin = 24.2602946691393 | erot = 27.9101784191673 | epot = -85.7349239406047 | etot = -33.5644508522981 +385000 ekin = 24.6909701695335 | erot = 28.0892515731785 | epot = -86.3446725968127 | etot = -33.5644508541008 +386000 ekin = 25.0758089634755 | erot = 28.0812872789521 | epot = -86.7215471013172 | etot = -33.5644508588896 +387000 ekin = 25.3886917944527 | erot = 27.8683599139988 | epot = -86.8215025663126 | etot = -33.5644508578612 +388000 ekin = 25.6321888109058 | erot = 27.4567876604357 | epot = -86.6534273265843 | etot = -33.5644508552428 +389000 ekin = 25.8173007945418 | erot = 26.8690369421787 | epot = -86.2507885888255 | etot = -33.564450852105 +390000 ekin = 25.9562629244047 | erot = 26.1386991558076 | epot = -85.6594129283773 | etot = -33.5644508481649 +391000 ekin = 26.0625510047816 | erot = 25.3050096520618 | epot = -84.9320115013513 | etot = -33.5644508445078 +392000 ekin = 26.1477279258083 | erot = 24.4077754075857 | epot = -84.1199541748157 | etot = -33.5644508414217 +393000 ekin = 26.2207009125763 | erot = 23.4862823970573 | epot = -83.2714341485498 | etot = -33.5644508389163 +394000 ekin = 26.2880235522712 | erot = 22.5776047858261 | epot = -82.4300791761996 | etot = -33.5644508381023 +395000 ekin = 26.3461327830412 | erot = 21.6992206105417 | epot = -81.6098042309749 | etot = -33.5644508373921 +396000 ekin = 26.3925769143341 | erot = 20.8648963380243 | epot = -80.8219240889404 | etot = -33.564450836582 +397000 ekin = 26.4280357588778 | erot = 20.0875980485136 | epot = -80.0800846429448 | etot = -33.5644508355533 +398000 ekin = 26.4568264159667 | erot = 19.3805747697846 | epot = -79.4018520200129 | etot = -33.5644508342616 +399000 ekin = 26.4863910840118 | erot = 18.7576183808216 | epot = -78.8084602983166 | etot = -33.5644508334833 +400000 ekin = 26.5240355653115 | erot = 18.2309165846171 | epot = -78.3194029820772 | etot = -33.5644508321487 +401000 ekin = 26.5785515874174 | erot = 17.8133011773559 | epot = -77.9563035961333 | etot = -33.56445083136 +402000 ekin = 26.655331687452 | erot = 17.5146324371175 | epot = -77.7344149563074 | etot = -33.564450831738 +403000 ekin = 26.750844144417 | erot = 17.3369800815745 | epot = -77.6522750599618 | etot = -33.5644508339703 +404000 ekin = 26.847889984664 | erot = 17.270366441038 | epot = -77.6827072640007 | etot = -33.5644508382987 +405000 ekin = 26.9136481513682 | erot = 17.290640983477 | epot = -77.7687399796861 | etot = -33.5644508448409 +406000 ekin = 26.9026743980023 | erot = 17.3519919762782 | epot = -77.8191172252627 | etot = -33.5644508509822 +407000 ekin = 26.7697793191984 | erot = 17.4151352559464 | epot = -77.7493654298542 | etot = -33.5644508547094 +408000 ekin = 26.4852107131098 | erot = 17.4599310844412 | epot = -77.50959265223 | etot = -33.564450854679 +409000 ekin = 26.0447937746191 | erot = 17.489715636672 | epot = -77.0989602628005 | etot = -33.5644508515094 +410000 ekin = 25.4686689663916 | erot = 17.525308599911 | epot = -76.5584284132955 | etot = -33.564450846993 +411000 ekin = 24.7901856102895 | erot = 17.5925678633025 | epot = -75.9472043165596 | etot = -33.5644508429676 +412000 ekin = 24.0429450721768 | erot = 17.7112262985626 | epot = -75.3186222110808 | etot = -33.5644508403414 +413000 ekin = 23.2530709441322 | erot = 17.8904894599544 | epot = -74.7080112431157 | etot = -33.5644508390292 +414000 ekin = 22.4380957569814 | erot = 18.1309089880911 | epot = -74.1334555836084 | etot = -33.5644508385359 +415000 ekin = 21.6095002972743 | erot = 18.4284521146042 | epot = -73.6024032502431 | etot = -33.5644508383646 +416000 ekin = 20.7759703154786 | erot = 18.7780315272693 | epot = -73.1184526809416 | etot = -33.5644508381937 +417000 ekin = 19.9459219944617 | erot = 19.1754390644637 | epot = -72.6858118967971 | etot = -33.5644508378717 +418000 ekin = 19.1290603144219 | erot = 19.6178812357862 | epot = -72.3113923875522 | etot = -33.5644508373441 +419000 ekin = 18.337241174533 | erot = 20.1037315121921 | epot = -72.005423523335 | etot = -33.5644508366099 +420000 ekin = 17.5848708565925 | erot = 20.6319495843217 | epot = -71.7812712766207 | etot = -33.5644508357065 +421000 ekin = 16.8888669765948 | erot = 21.2012508781818 | epot = -71.654568689525 | etot = -33.5644508347484 +422000 ekin = 16.2680311852926 | erot = 21.8088345392229 | epot = -71.6413165584697 | etot = -33.5644508339541 +423000 ekin = 15.7416423465874 | erot = 22.4484657015901 | epot = -71.754558881829 | etot = -33.5644508336516 +424000 ekin = 15.3271568809885 | erot = 23.1079611163195 | epot = -71.9995688315673 | etot = -33.5644508342592 +425000 ekin = 15.0370245442154 | erot = 23.7664993129421 | epot = -72.3679746933712 | etot = -33.5644508362137 +426000 ekin = 14.8748792452246 | erot = 24.3924933232269 | epot = -72.8318234082835 | etot = -33.564450839832 +427000 ekin = 14.8320398098318 | erot = 24.9432466996428 | epot = -73.3397373544817 | etot = -33.5644508450071 +428000 ekin = 14.8863924965225 | erot = 25.3682827942598 | epot = -73.8191261416323 | etot = -33.56445085085 +429000 ekin = 15.0062259694751 | erot = 25.6182665545283 | epot = -74.1889433796421 | etot = -33.5644508556387 +430000 ekin = 15.1595389321474 | erot = 25.6590201133498 | epot = -74.3830099030104 | etot = -33.5644508575131 +431000 ekin = 15.3249133699162 | erot = 25.4851984009302 | epot = -74.3745626264769 | etot = -33.5644508556305 +432000 ekin = 15.4974987577243 | erot = 25.1253113467255 | epot = -74.1872609552084 | etot = -33.5644508507585 +433000 ekin = 15.6867402477162 | erot = 24.6339851580146 | epot = -73.8851762504474 | etot = -33.5644508447166 +434000 ekin = 15.908478952494 | erot = 24.0759117528824 | epot = -73.5488415446164 | etot = -33.56445083924 +435000 ekin = 16.1769022059532 | erot = 23.5103596607956 | epot = -73.2517127020391 | etot = -33.5644508352903 +436000 ekin = 16.4997173059431 | erot = 22.9822765166324 | epot = -73.0464446556921 | etot = -33.5644508331166 +437000 ekin = 16.8769806268047 | erot = 22.5199344327298 | epot = -72.9613658919567 | etot = -33.5644508324222 +438000 ekin = 17.3021259571554 | erot = 22.1372453983087 | epot = -73.0038221882772 | etot = -33.5644508328131 +439000 ekin = 17.7637229039241 | erot = 21.8373393625943 | epot = -73.1655131004615 | etot = -33.5644508339431 +440000 ekin = 18.2471223979911 | erot = 21.6157595595468 | epot = -73.4273327930896 | etot = -33.5644508355518 +441000 ekin = 18.7357201395364 | erot = 21.4628710845581 | epot = -73.7630420615727 | etot = -33.5644508374783 +442000 ekin = 19.2118878212778 | erot = 21.365451542122 | epot = -74.1417902029878 | etot = -33.564450839588 +443000 ekin = 19.6577318124694 | erot = 21.3079015376941 | epot = -74.530084191929 | etot = -33.5644508417655 +444000 ekin = 20.0558238633166 | erot = 21.2733344148721 | epot = -74.8936091220801 | etot = -33.5644508438914 +445000 ekin = 20.389989391221 | erot = 21.2445884062662 | epot = -75.1990286433164 | etot = -33.5644508458292 +446000 ekin = 20.6461236043855 | erot = 21.2052857367663 | epot = -75.41586018866 | etot = -33.5644508475082 +447000 ekin = 20.8131102287267 | erot = 21.1405154512044 | epot = -75.5180765280277 | etot = -33.5644508480966 +448000 ekin = 20.8836321565114 | erot = 21.0415726580595 | epot = -75.4896556635799 | etot = -33.5644508490089 +449000 ekin = 20.8549766396171 | erot = 20.9006105485411 | epot = -75.3200380376018 | etot = -33.5644508494435 +450000 ekin = 20.7289995988534 | erot = 20.7094982244521 | epot = -75.0029486726748 | etot = -33.5644508493693 +451000 ekin = 20.5121237020311 | erot = 20.4634057687252 | epot = -74.5399803195251 | etot = -33.5644508487688 +452000 ekin = 20.2152499007445 | erot = 20.1611428754572 | epot = -73.9408436238401 | etot = -33.5644508476384 +453000 ekin = 19.8534700764778 | erot = 19.8054562088345 | epot = -73.2233771313103 | etot = -33.564450845998 +454000 ekin = 19.4456214291213 | erot = 19.4031472753593 | epot = -72.4132195483806 | etot = -33.5644508439 +455000 ekin = 19.0137205227782 | erot = 18.964872313207 | epot = -71.5430436774017 | etot = -33.5644508414165 +456000 ekin = 18.5823093299359 | erot = 18.5046119868878 | epot = -70.6513721554908 | etot = -33.5644508386671 +457000 ekin = 18.1775784949196 | erot = 18.0385547552735 | epot = -69.7805840860522 | etot = -33.5644508358591 +458000 ekin = 17.8262193052027 | erot = 17.5834820270569 | epot = -68.9741521652289 | etot = -33.5644508329693 +459000 ekin = 17.5544328314126 | erot = 17.1574115033566 | epot = -68.2762951651265 | etot = -33.5644508303572 +460000 ekin = 17.3857834993165 | erot = 16.7769882364293 | epot = -67.7272225639932 | etot = -33.5644508282474 +461000 ekin = 17.3389537756698 | erot = 16.4559737247112 | epot = -67.3593783272464 | etot = -33.5644508268654 +462000 ekin = 17.4254421541111 | erot = 16.2041333991429 | epot = -67.1940263796471 | etot = -33.5644508263932 +463000 ekin = 17.6475549837678 | erot = 16.0264214062831 | epot = -67.2384272169901 | etot = -33.5644508269392 +464000 ekin = 17.9971528391479 | erot = 15.9226257282762 | epot = -67.4842293959134 | etot = -33.5644508284893 +465000 ekin = 18.4555654855751 | erot = 15.8876205731988 | epot = -67.9076368896734 | etot = -33.5644508308995 +466000 ekin = 18.9948338162462 | erot = 15.9122553307032 | epot = -68.4715399808675 | etot = -33.5644508339181 +467000 ekin = 19.5800987880483 | erot = 15.9847161183743 | epot = -69.1292657436643 | etot = -33.5644508372418 +468000 ekin = 20.1726645576182 | erot = 16.0920334747517 | epot = -69.8291488729546 | etot = -33.5644508405847 +469000 ekin = 20.7331520538985 | erot = 16.2213910259127 | epot = -70.5189939235296 | etot = -33.5644508437184 +470000 ekin = 21.2242791251678 | erot = 16.3610502014337 | epot = -71.1497801730816 | etot = -33.5644508464802 +471000 ekin = 21.6130740294769 | erot = 16.5009517691198 | epot = -71.6784766473461 | etot = -33.5644508487495 +472000 ekin = 21.8725913830144 | erot = 16.6332178545353 | epot = -72.0702600879624 | etot = -33.5644508504127 +473000 ekin = 21.9833185471274 | erot = 16.7527436323183 | epot = -72.3005130308005 | etot = -33.5644508513548 +474000 ekin = 21.9344099205846 | erot = 16.8578720764489 | epot = -72.3567328485068 | etot = -33.5644508514733 +475000 ekin = 21.7247480853885 | erot = 16.9509439425814 | epot = -72.2401428786726 | etot = -33.5644508507026 +476000 ekin = 21.3637036554054 | erot = 17.0384540155504 | epot = -71.9666085200057 | etot = -33.5644508490499 +477000 ekin = 20.8713853162837 | erot = 17.130593864283 | epot = -71.5664300271643 | etot = -33.5644508465976 +478000 ekin = 20.2781056158348 | erot = 17.2401904856494 | epot = -71.082746945061 | etot = -33.5644508435769 +479000 ekin = 19.6228148922352 | erot = 17.3807417057109 | epot = -70.568007438244 | etot = -33.5644508402978 +480000 ekin = 18.9501924819871 | erot = 17.5641098023629 | epot = -70.078753121549 | etot = -33.5644508371989 +481000 ekin = 18.3063999207698 | erot = 17.7978626900194 | epot = -69.6687134455753 | etot = -33.5644508347861 +482000 ekin = 17.7338800308527 | erot = 18.0826185787009 | epot = -69.3809494430906 | etot = -33.564450833537 +483000 ekin = 17.2661333869729 | erot = 18.4098565340996 | epot = -69.2404407548555 | etot = -33.564450833783 +484000 ekin = 16.9123469726303 | erot = 18.5839236848227 | epot = -69.0607216150868 | etot = -33.5644509576338 +485000 ekin = 17.2473052119872 | erot = 17.4463141948379 | epot = -68.2580700315476 | etot = -33.5644506247225 +486000 ekin = 18.3155143093133 | erot = 17.18327309766 | epot = -69.0632384227249 | etot = -33.5644510157516 +487000 ekin = 18.1324826615341 | erot = 17.2801627137401 | epot = -68.9770961534278 | etot = -33.5644507781536 +488000 ekin = 18.0650666711476 | erot = 17.4264266856646 | epot = -69.0559441348375 | etot = -33.5644507780252 +489000 ekin = 18.1230207573334 | erot = 17.6201369927127 | epot = -69.3076085291276 | etot = -33.5644507790815 +490000 ekin = 18.2959502061969 | erot = 17.8551924365584 | epot = -69.7155934235351 | etot = -33.5644507807797 +491000 ekin = 18.5602651981851 | erot = 18.1239992625136 | epot = -70.2487152441586 | etot = -33.5644507834599 +492000 ekin = 18.8855238701042 | erot = 18.4159985148053 | epot = -70.8659731705823 | etot = -33.5644507856728 +493000 ekin = 19.2395352567771 | erot = 18.728264479211 | epot = -71.5322505229547 | etot = -33.5644507869666 +494000 ekin = 19.5921246703129 | erot = 19.0689157919769 | epot = -72.2254912502075 | etot = -33.5644507879177 +495000 ekin = 19.0728202099565 | erot = 18.9158482412593 | epot = -71.5531189784044 | etot = -33.5644505271886 +496000 ekin = 19.8797920560791 | erot = 18.7380967908761 | epot = -72.1823393790591 | etot = -33.564450532104 +497000 ekin = 21.3129327568523 | erot = 19.22085969099 | epot = -74.0982428020236 | etot = -33.5644503541812 +498000 ekin = 21.3264694813384 | erot = 19.7980335585312 | epot = -74.6889533938341 | etot = -33.5644503539645 +499000 ekin = 21.2778907743885 | erot = 20.4793064457547 | epot = -75.3216475744249 | etot = -33.5644503542817 +500000 ekin = 21.1661916284258 | erot = 21.258178122324 | epot = -75.9888201058597 | etot = -33.5644503551099 +501000 ekin = 20.9926825376647 | erot = 22.1178388254974 | epot = -76.6749717196181 | etot = -33.564450356456 +502000 ekin = 20.7610606942179 | erot = 23.0317414652511 | epot = -77.3572525175369 | etot = -33.5644503580679 +503000 ekin = 20.4798770188891 | erot = 23.9650377706427 | epot = -78.0093651496444 | etot = -33.5644503601125 +504000 ekin = 20.1546807720134 | erot = 24.8789199644612 | epot = -78.5980510988455 | etot = -33.5644503623709 +505000 ekin = 19.7897861053101 | erot = 25.7326258922808 | epot = -79.0868623624028 | etot = -33.5644503648119 +506000 ekin = 19.3875459003948 | erot = 26.488233736964 | epot = -79.4402300037047 | etot = -33.5644503663459 +507000 ekin = 18.9527707504281 | erot = 27.1161379583516 | epot = -79.6333590755957 | etot = -33.564450366816 +508000 ekin = 18.4930541128453 | erot = 27.6003825989619 | epot = -79.6578870777028 | etot = -33.5644503658955 +509000 ekin = 18.0182547167277 | erot = 27.9414911094103 | epot = -79.5241961902249 | etot = -33.5644503640869 +510000 ekin = 17.523965944791 | erot = 28.1499521522236 | epot = -79.2383684583665 | etot = -33.564450361352 +511000 ekin = 17.0202767589766 | erot = 28.2490270329564 | epot = -78.8337541500052 | etot = -33.5644503580722 +512000 ekin = 16.524571800827 | erot = 28.2698315418588 | epot = -78.3588536975498 | etot = -33.564450354864 +513000 ekin = 16.0539184298501 | erot = 28.2435719404605 | epot = -77.8619407225297 | etot = -33.564450352219 +514000 ekin = 15.622953975357 | erot = 28.1963871949976 | epot = -77.3837915207595 | etot = -33.5644503504049 +515000 ekin = 15.2424792422371 | erot = 28.1464443104744 | epot = -76.953373902264 | etot = -33.5644503495525 +516000 ekin = 14.9188926058558 | erot = 28.1027540351543 | epot = -76.5860969904231 | etot = -33.564450349413 +517000 ekin = 14.6543809153874 | erot = 28.0678237289542 | epot = -76.2866549941532 | etot = -33.5644503498116 +518000 ekin = 14.4476572457691 | erot = 28.0395642673969 | epot = -76.0516718636457 | etot = -33.5644503504797 +519000 ekin = 14.2950490441428 | erot = 28.0138489407524 | epot = -75.8733483360399 | etot = -33.5644503511447 +520000 ekin = 14.1917488338634 | erot = 27.9870813582064 | epot = -75.7432805436532 | etot = -33.5644503515833 +521000 ekin = 14.1329830511805 | erot = 27.9581295476446 | epot = -75.6555629505058 | etot = -33.5644503516806 +522000 ekin = 14.1002586404053 | erot = 27.7732671759151 | epot = -75.4379761959062 | etot = -33.5644503795858 +523000 ekin = 14.1969588162511 | erot = 27.1027118573523 | epot = -74.8641209744559 | etot = -33.5644503008525 +524000 ekin = 14.7378402619219 | erot = 26.6164089140764 | epot = -74.9186994724817 | etot = -33.5644502964834 +525000 ekin = 15.5068672854449 | erot = 26.5883544531684 | epot = -75.6596721109621 | etot = -33.5644503723487 +526000 ekin = 15.8574449977267 | erot = 26.6724957236415 | epot = -76.0943910939928 | etot = -33.5644503726246 +527000 ekin = 16.0112069682283 | erot = 26.7355098948156 | epot = -76.311167236341 | etot = -33.5644503732972 +528000 ekin = 16.1641744090515 | erot = 26.7947978809934 | epot = -76.5234226639649 | etot = -33.5644503739199 +529000 ekin = 16.3159009760756 | erot = 26.8380825379191 | epot = -76.7184338883076 | etot = -33.5644503743128 +530000 ekin = 16.466747721028 | erot = 26.8553312024403 | epot = -76.886529297879 | etot = -33.5644503744108 +531000 ekin = 16.6177352354996 | erot = 26.8400251084993 | epot = -77.022210718254 | etot = -33.564450374255 +532000 ekin = 16.7702150675957 | erot = 26.7891084872752 | epot = -77.1237739287798 | etot = -33.5644503739089 +533000 ekin = 16.9253640366974 | erot = 26.7024973872853 | epot = -77.1923117974439 | etot = -33.5644503734612 +534000 ekin = 17.0836447866564 | erot = 26.5822176528732 | epot = -77.230312812567 | etot = -33.5644503730375 +535000 ekin = 17.2444487915268 | erot = 26.4310079588786 | epot = -77.2399071231478 | etot = -33.5644503727425 +536000 ekin = 17.4060591053815 | erot = 26.2510049057206 | epot = -77.2215143837103 | etot = -33.5644503726081 +537000 ekin = 17.5658991981726 | erot = 26.0431264909246 | epot = -77.1734760616575 | etot = -33.5644503725604 +538000 ekin = 17.7209415436652 | erot = 25.8074441218956 | epot = -77.0928360381795 | etot = -33.5644503726186 +539000 ekin = 17.8681497078889 | erot = 25.5433035299955 | epot = -76.9759036105368 | etot = -33.5644503726524 +540000 ekin = 18.004863156336 | erot = 25.2502517039518 | epot = -76.8195652328856 | etot = -33.5644503725978 +541000 ekin = 18.129064826942 | erot = 24.9288645878186 | epot = -76.6223797871797 | etot = -33.564450372419 +542000 ekin = 18.2395164936781 | erot = 24.5811691616713 | epot = -76.3851360274362 | etot = -33.5644503720867 +543000 ekin = 18.335770007785 | erot = 24.2108468343436 | epot = -76.1110672137948 | etot = -33.5644503716662 +544000 ekin = 18.4180615071781 | erot = 23.8229131244954 | epot = -75.805425002847 | etot = -33.5644503711735 +545000 ekin = 18.4870901297785 | erot = 23.4236993424443 | epot = -75.4752398423761 | etot = -33.5644503701532 +546000 ekin = 18.54361047059 | erot = 23.0232726205026 | epot = -75.1313334608523 | etot = -33.5644503697597 +547000 ekin = 18.5881260725922 | erot = 22.6282216103021 | epot = -74.7807980523833 | etot = -33.564450369489 +548000 ekin = 18.6206521537359 | erot = 22.2431161970553 | epot = -74.4282187197494 | etot = -33.5644503689582 +549000 ekin = 18.6395328550285 | erot = 21.8731131588192 | epot = -74.0770963831711 | etot = -33.5644503693234 +550000 ekin = 18.6420012523706 | erot = 21.5194517196355 | epot = -73.7259033419334 | etot = -33.5644503699273 +551000 ekin = 18.624921029005 | erot = 21.1784779029538 | epot = -73.3678493026868 | etot = -33.564450370728 +552000 ekin = 18.5841928766033 | erot = 20.8452278496576 | epot = -72.9938710978566 | etot = -33.5644503715957 +553000 ekin = 18.5152127054113 | erot = 20.5148731369798 | epot = -72.5945362147189 | etot = -33.5644503723278 +554000 ekin = 18.4136816906652 | erot = 20.1848933332903 | epot = -72.1630253966383 | etot = -33.5644503726828 +555000 ekin = 18.2766906397711 | erot = 19.8574769328349 | epot = -71.6986179450508 | etot = -33.5644503724447 +556000 ekin = 18.1040115045293 | erot = 19.5406874738217 | epot = -71.2091493500419 | etot = -33.5644503716909 +557000 ekin = 17.89923096435 | erot = 19.24972262904 | epot = -70.7134039633246 | etot = -33.5644503699346 +558000 ekin = 17.6705778370294 | erot = 19.0080857255953 | epot = -70.2431139301013 | etot = -33.5644503674766 +559000 ekin = 17.4315653923217 | erot = 18.8444628125886 | epot = -69.8404785693936 | etot = -33.5644503644833 +560000 ekin = 17.2006230343926 | erot = 18.7901643785407 | epot = -69.5552377742619 | etot = -33.5644503613287 +561000 ekin = 16.9995569155364 | erot = 18.8749610240394 | epot = -69.4389682979995 | etot = -33.5644503584237 +562000 ekin = 16.8505251054351 | erot = 19.1232120103355 | epot = -69.5381874720851 | etot = -33.5644503563145 +563000 ekin = 16.771816019379 | erot = 19.5498137338075 | epot = -69.8860801087492 | etot = -33.5644503555627 +564000 ekin = 16.7730284247952 | erot = 20.1561760614947 | epot = -70.4936548432322 | etot = -33.5644503569423 +565000 ekin = 16.8503463811215 | erot = 20.9261148984733 | epot = -71.3409116397428 | etot = -33.564450360148 +566000 ekin = 16.9881817946884 | erot = 21.8252877511548 | epot = -72.3779199111064 | etot = -33.5644503652632 +567000 ekin = 17.1597730186738 | erot = 22.8021750342622 | epot = -73.5263984248048 | etot = -33.5644503718688 +568000 ekin = 17.3309908958581 | erot = 23.7909429899681 | epot = -74.6863842651206 | etot = -33.5644503792944 +569000 ekin = 17.4658946009928 | erot = 24.7167318454134 | epot = -75.7470768330927 | etot = -33.5644503866865 +570000 ekin = 17.5327796649247 | erot = 25.503072445778 | epot = -76.60030250379 | etot = -33.5644503930873 +571000 ekin = 17.5098280193733 | erot = 26.0808668138774 | epot = -77.1551452308085 | etot = -33.5644503975578 +572000 ekin = 17.3896134292035 | erot = 26.3976580233915 | epot = -77.3517218519472 | etot = -33.5644503993522 +573000 ekin = 17.1817696514795 | erot = 26.4252545064828 | epot = -77.1714745560827 | etot = -33.5644503981204 +574000 ekin = 16.91320121502 | erot = 26.1636856783704 | epot = -76.6413372874423 | etot = -33.5644503940519 +575000 ekin = 16.6253831475483 | erot = 25.640183136325 | epot = -75.8300166717811 | etot = -33.5644503879079 +576000 ekin = 16.3805854482806 | erot = 24.9437607565116 | epot = -74.8887965735951 | etot = -33.5644503688028 +577000 ekin = 16.23092958843 | erot = 24.1552332193367 | epot = -73.950613173759 | etot = -33.5644503659923 +578000 ekin = 16.2003426787873 | erot = 23.2996785345128 | epot = -73.0644715773449 | etot = -33.5644503640447 +579000 ekin = 16.298393825657 | erot = 22.4032685645682 | epot = -72.2661127534473 | etot = -33.5644503632221 +580000 ekin = 16.5164282813868 | erot = 21.4889399507426 | epot = -71.569818597847 | etot = -33.5644503657176 +581000 ekin = 16.829413172556 | erot = 20.5770732256226 | epot = -70.9709367637454 | etot = -33.5644503655668 +582000 ekin = 17.2014342862117 | erot = 19.7085617425621 | epot = -70.4744463946194 | etot = -33.5644503658456 +583000 ekin = 17.5894541375884 | erot = 18.925166774833 | epot = -70.0790712785306 | etot = -33.5644503661092 +584000 ekin = 17.9521233668095 | erot = 18.2657373647565 | epot = -69.7823110976562 | etot = -33.5644503660902 +585000 ekin = 18.2577014581518 | erot = 17.762756656003 | epot = -69.5849084798605 | etot = -33.5644503657057 +586000 ekin = 18.48903732181 | erot = 17.4391816026807 | epot = -69.4926692894528 | etot = -33.5644503649621 +587000 ekin = 18.6451700995223 | erot = 17.3070654480135 | epot = -69.5166859114209 | etot = -33.5644503638852 +588000 ekin = 18.7400423387256 | erot = 17.3682960794961 | epot = -69.6727887807878 | etot = -33.5644503625662 +589000 ekin = 18.7988289994632 | erot = 17.6163757903472 | epot = -69.9796551510921 | etot = -33.5644503612817 +590000 ekin = 18.8521852510563 | erot = 18.03770774159 | epot = -70.4543433531448 | etot = -33.5644503604985 +591000 ekin = 18.9335216732476 | erot = 18.6145318736687 | epot = -71.1125039063923 | etot = -33.564450359476 +592000 ekin = 19.0736372364623 | erot = 19.3273958984734 | epot = -71.9654834953563 | etot = -33.5644503604206 +593000 ekin = 19.2836835994718 | erot = 20.1464047122411 | epot = -72.9945386745438 | etot = -33.5644503628309 +594000 ekin = 19.5596584178685 | erot = 21.034123237208 | epot = -74.1582320215033 | etot = -33.5644503664268 +595000 ekin = 19.8847224284612 | erot = 21.9477887873151 | epot = -75.3969615864514 | etot = -33.5644503706751 +596000 ekin = 20.2229995975395 | erot = 22.8321032475601 | epot = -76.6195532302897 | etot = -33.56445038519 +597000 ekin = 20.5134057742179 | erot = 23.6125551256778 | epot = -77.6904112894541 | etot = -33.5644503895585 +598000 ekin = 20.7238255182392 | erot = 24.2466753984176 | epot = -78.5349513088604 | etot = -33.5644503922037 +599000 ekin = 20.8326105236303 | erot = 24.7094660554427 | epot = -79.1065269720019 | etot = -33.5644503929288 +600000 ekin = 20.828192883276 | erot = 24.9942677722285 | epot = -79.3869110474472 | etot = -33.5644503919427 +601000 ekin = 20.7081769096798 | erot = 25.11085155755 | epot = -79.3834788569396 | etot = -33.5644503897098 +602000 ekin = 20.4770754640505 | erot = 25.0812117058382 | epot = -79.1227375566785 | etot = -33.5644503867898 +603000 ekin = 20.1436196141802 | erot = 24.9343592764579 | epot = -78.6424292743164 | etot = -33.5644503836784 +604000 ekin = 19.7184185863195 | erot = 24.7015463486128 | epot = -77.9844153156502 | etot = -33.564450380718 +605000 ekin = 19.2123955082262 | erot = 24.4128183898753 | epot = -77.1896642761826 | etot = -33.5644503780811 +606000 ekin = 18.6360571566313 | erot = 24.0951290260324 | epot = -76.2956365584618 | etot = -33.5644503757982 +607000 ekin = 17.9994317314224 | erot = 23.7717793956126 | epot = -75.3356615008433 | etot = -33.5644503738083 +608000 ekin = 17.3124228754604 | erot = 23.4627525846719 | epot = -74.3396258321416 | etot = -33.5644503720093 +609000 ekin = 16.5853412867629 | erot = 23.1855122472229 | epot = -73.3353039042776 | etot = -33.5644503702918 +610000 ekin = 15.8294285553984 | erot = 22.9559130653051 | epot = -72.3497919892683 | etot = -33.5644503685648 +611000 ekin = 15.0572484571768 | erot = 22.7889597199825 | epot = -71.4106585439383 | etot = -33.564450366779 +612000 ekin = 14.2829782528012 | erot = 22.6991649591093 | epot = -70.5465935768327 | etot = -33.5644503649222 +613000 ekin = 13.5233158611292 | erot = 22.7018063026035 | epot = -69.7895725256479 | etot = -33.5644503619153 +614000 ekin = 12.7974443556917 | erot = 22.8128628316047 | epot = -69.1747575476346 | etot = -33.5644503603383 +615000 ekin = 12.1222485232213 | erot = 23.0409824252133 | epot = -68.7276813075076 | etot = -33.564450359073 +616000 ekin = 11.5143476718002 | erot = 23.3894333501644 | epot = -68.4682313804871 | etot = -33.5644503585225 +617000 ekin = 10.9895105321831 | erot = 23.8529820636908 | epot = -68.4069429545483 | etot = -33.5644503586744 +618000 ekin = 10.5621427379082 | erot = 24.4166592376929 | epot = -68.5432523353739 | etot = -33.5644503597728 +619000 ekin = 10.2447233168846 | erot = 25.0539361238965 | epot = -68.8631098026496 | etot = -33.5644503618684 +620000 ekin = 10.0473729681852 | erot = 25.726395813846 | epot = -69.3382191468432 | etot = -33.564450364812 +621000 ekin = 9.97770919335943 | erot = 26.3860294543558 | epot = -69.9281890159394 | etot = -33.5644503682242 +622000 ekin = 10.0410058293406 | erot = 26.9805251338807 | epot = -70.5859813347549 | etot = -33.5644503715336 +623000 ekin = 10.2405907646719 | erot = 27.4608678071822 | epot = -71.2659089459993 | etot = -33.5644503741453 +624000 ekin = 10.5781077609575 | erot = 27.789174960007 | epot = -71.9317330966645 | etot = -33.5644503757 +625000 ekin = 11.0534790497405 | erot = 27.9443540028375 | epot = -72.5622834286287 | etot = -33.5644503760506 +626000 ekin = 11.6650239614417 | erot = 27.9236660631623 | epot = -73.1531404000459 | etot = -33.5644503754418 +627000 ekin = 12.4090657081618 | erot = 27.7401487508296 | epot = -73.713664833205 | etot = -33.5644503742135 +628000 ekin = 13.2797303336247 | erot = 27.4180442690277 | epot = -74.2622249753901 | etot = -33.5644503727378 +629000 ekin = 14.2227247808597 | erot = 26.9288523652634 | epot = -74.7160277925057 | etot = -33.5644506463826 +630000 ekin = 14.6371369646358 | erot = 25.6849986217032 | epot = -73.8865860618273 | etot = -33.5644504754884 +631000 ekin = 15.1932748232492 | erot = 24.8015291118369 | epot = -73.5592542921839 | etot = -33.5644503570978 +632000 ekin = 16.5842231811831 | erot = 25.1927867337753 | epot = -75.3414603985266 | etot = -33.5644504835681 +633000 ekin = 18.1129981057209 | erot = 25.8399990860739 | epot = -77.5174478422231 | etot = -33.5644506504283 +634000 ekin = 19.1483265833795 | erot = 25.7387528538212 | epot = -78.4515299869786 | etot = -33.5644505497779 +635000 ekin = 20.1638306083842 | erot = 25.6154971451023 | epot = -79.3437783074232 | etot = -33.5644505539367 +636000 ekin = 21.1529452192774 | erot = 25.4927802227977 | epot = -80.210176001065 | etot = -33.5644505589899 +637000 ekin = 22.0768404119804 | erot = 25.3376757556836 | epot = -80.9789667313978 | etot = -33.5644505637338 +638000 ekin = 22.8998086493368 | erot = 25.1175243540521 | epot = -81.581783570336 | etot = -33.5644505669471 +639000 ekin = 23.5958452405688 | erot = 24.8103240278057 | epot = -81.9706198363764 | etot = -33.5644505680019 +640000 ekin = 24.1448393944085 | erot = 24.4104070782069 | epot = -82.1196970406963 | etot = -33.5644505680809 +641000 ekin = 24.5337741515846 | erot = 23.9290519078285 | epot = -82.0272766241422 | etot = -33.5644505647291 +642000 ekin = 24.7698696442131 | erot = 23.3958020420911 | epot = -81.7301222479835 | etot = -33.5644505616793 +643000 ekin = 24.8669267979412 | erot = 22.8392829414695 | epot = -81.2706602981471 | etot = -33.5644505587364 +644000 ekin = 24.8431155053321 | erot = 22.2830723087654 | epot = -80.6906383703371 | etot = -33.5644505562396 +645000 ekin = 24.7193046979064 | erot = 21.7428697630937 | epot = -80.0266250151886 | etot = -33.5644505541885 +646000 ekin = 24.5180931831024 | erot = 21.2270132553 | epot = -79.3095569908572 | etot = -33.5644505524548 +647000 ekin = 24.2628521138149 | erot = 20.7388201346271 | epot = -78.5661227994122 | etot = -33.5644505509702 +648000 ekin = 23.9761808148133 | erot = 20.2787945273933 | epot = -77.8194258919934 | etot = -33.5644505497868 +649000 ekin = 23.6778736566609 | erot = 19.8458221794067 | epot = -77.0881463850653 | etot = -33.5644505489977 +650000 ekin = 23.3831896156548 | erot = 19.4375683305137 | epot = -76.3852084947824 | etot = -33.5644505486139 +651000 ekin = 23.1045251412741 | erot = 19.0455994386574 | epot = -75.7145751292058 | etot = -33.5644505492743 +652000 ekin = 22.8525540925228 | erot = 18.6600582438882 | epot = -75.0770628853385 | etot = -33.5644505489275 +653000 ekin = 22.6343633058236 | erot = 18.2797742485017 | epot = -74.4785881025892 | etot = -33.564450548264 +654000 ekin = 22.4577061635195 | erot = 17.9066943674651 | epot = -73.9288510781073 | etot = -33.5644505471227 +655000 ekin = 22.3323244924946 | erot = 17.5466477594773 | epot = -73.4434227975466 | etot = -33.5644505455747 +656000 ekin = 22.2694639419047 | erot = 17.2090068004228 | epot = -73.0429212862265 | etot = -33.5644505438989 +657000 ekin = 22.2796962966157 | erot = 16.9050137467998 | epot = -72.7491605859738 | etot = -33.5644505425584 +658000 ekin = 22.369639071293 | erot = 16.6447644948982 | epot = -72.5788541082823 | etot = -33.5644505420911 +659000 ekin = 22.5385894789304 | erot = 16.4332539533158 | epot = -72.5362939752044 | etot = -33.5644505429582 +660000 ekin = 22.7761662594052 | erot = 16.2664693850933 | epot = -72.6070861898631 | etot = -33.5644505453646 +661000 ekin = 23.0623022457157 | erot = 16.1290340495213 | epot = -72.7557868419576 | etot = -33.5644505467205 +662000 ekin = 23.3837240382632 | erot = 15.9907831573615 | epot = -72.9389579063317 | etot = -33.564450710707 +663000 ekin = 23.054148007274 | erot = 16.1177804827538 | epot = -72.7363790499092 | etot = -33.5644505598814 +664000 ekin = 22.9781515350229 | erot = 16.5698259294712 | epot = -73.112428112566 | etot = -33.5644506480719 +665000 ekin = 23.3749786895457 | erot = 16.411782739857 | epot = -73.3512119977732 | etot = -33.5644505683704 +666000 ekin = 23.723950183745 | erot = 16.0357448193694 | epot = -73.3241455698056 | etot = -33.5644505666911 +667000 ekin = 24.0215049432174 | erot = 15.6311856367398 | epot = -73.2171411428858 | etot = -33.5644505629285 +668000 ekin = 24.2720292261732 | erot = 15.2431977236565 | epot = -73.0796775091056 | etot = -33.5644505592759 +669000 ekin = 24.4823401830215 | erot = 14.9164487057936 | epot = -72.9632394451725 | etot = -33.5644505563574 +670000 ekin = 24.6591929157758 | erot = 14.6865199575477 | epot = -72.9101634276307 | etot = -33.5644505543073 +671000 ekin = 24.7891522537242 | erot = 14.5781166474215 | epot = -72.9317194571598 | etot = -33.5644505560141 +672000 ekin = 24.8512867490322 | erot = 14.6015183441379 | epot = -73.0172556484841 | etot = -33.564450555314 +673000 ekin = 24.8569569351995 | erot = 14.7562217139438 | epot = -73.1776292037397 | etot = -33.5644505545965 +674000 ekin = 24.8222537578926 | erot = 15.0373554089786 | epot = -73.4240597206982 | etot = -33.564450553827 +675000 ekin = 24.7663204261064 | erot = 15.4372951197778 | epot = -73.7680660991378 | etot = -33.5644505532536 +676000 ekin = 24.7079731413268 | erot = 15.9453732717859 | epot = -74.217796966472 | etot = -33.5644505533592 +677000 ekin = 24.6606038390545 | erot = 16.5455776363011 | epot = -74.7706320301637 | etot = -33.5644505548081 +678000 ekin = 24.6267378751708 | erot = 17.2129758022366 | epot = -75.4041642354332 | etot = -33.5644505580258 +679000 ekin = 24.5940505555973 | erot = 17.9117017671719 | epot = -76.0702028857369 | etot = -33.5644505629677 +680000 ekin = 24.5356055102642 | erot = 18.5957689118677 | epot = -76.6958249909574 | etot = -33.5644505688256 +681000 ekin = 24.4156570901708 | erot = 19.2149559866325 | epot = -77.1950636509461 | etot = -33.5644505741429 +682000 ekin = 24.1989519856416 | erot = 19.7242966851149 | epot = -77.487699248418 | etot = -33.5644505776614 +683000 ekin = 23.8604728484841 | erot = 20.0938581680861 | epot = -77.5187815945976 | etot = -33.5644505780274 +684000 ekin = 23.3975557793202 | erot = 20.3180971821174 | epot = -77.2801035368968 | etot = -33.5644505754592 +685000 ekin = 22.8290459842939 | erot = 20.4129669401602 | epot = -76.8064634953545 | etot = -33.5644505709004 +686000 ekin = 22.1833688830902 | erot = 20.3969948298234 | epot = -76.1448143090756 | etot = -33.564450596162 +687000 ekin = 21.4529188825682 | erot = 20.1567338484389 | epot = -75.1741032961385 | etot = -33.5644505651314 +688000 ekin = 20.8420414150976 | erot = 19.8330340944162 | epot = -74.2395260509536 | etot = -33.5644505414398 +689000 ekin = 20.485045480985 | erot = 19.6177759067974 | epot = -73.667271944758 | etot = -33.5644505569757 +690000 ekin = 20.22367052676 | erot = 19.4736760217004 | epot = -73.2617971257719 | etot = -33.5644505773115 +691000 ekin = 19.9277329716986 | erot = 19.3525548976992 | epot = -72.8447384077161 | etot = -33.5644505383183 +692000 ekin = 19.7615779528863 | erot = 19.3271485942255 | epot = -72.6531770849096 | etot = -33.5644505377978 +693000 ekin = 19.7317397131701 | erot = 19.4147876349782 | epot = -72.7109778869691 | etot = -33.5644505388208 +694000 ekin = 19.8186070325659 | erot = 19.6208277623457 | epot = -73.0038853361764 | etot = -33.5644505412647 +695000 ekin = 19.9894250230478 | erot = 19.941877147877 | epot = -73.4957527156739 | etot = -33.5644505447491 +696000 ekin = 20.2029739943976 | erot = 20.3669312863332 | epot = -74.1343558293723 | etot = -33.5644505486415 +697000 ekin = 20.4154400727664 | erot = 20.880919300581 | epot = -74.8608099257857 | etot = -33.5644505524382 +698000 ekin = 20.5862067302191 | erot = 21.4669039242718 | epot = -75.6175612102066 | etot = -33.5644505557157 +699000 ekin = 20.6825995314592 | erot = 22.1076466744899 | epot = -76.3546967641855 | etot = -33.5644505582364 +700000 ekin = 20.6830084841778 | erot = 22.7863311593422 | epot = -77.0337902034447 | etot = -33.5644505599247 +701000 ekin = 20.578193148326 | erot = 23.4865818235912 | epot = -77.629225532724 | etot = -33.5644505608068 +702000 ekin = 20.3710754301549 | erot = 24.1923776458902 | epot = -78.1279036369795 | etot = -33.5644505609343 +703000 ekin = 20.0753347575173 | erot = 24.888467252762 | epot = -78.528252570647 | etot = -33.5644505603677 +704000 ekin = 19.7130379610838 | erot = 25.5614200023189 | epot = -78.838908522607 | etot = -33.5644505592043 +705000 ekin = 19.3114467602167 | erot = 26.2008176281874 | epot = -79.0767149460512 | etot = -33.564450557647 +706000 ekin = 18.8991937919881 | erot = 26.7996687691974 | epot = -79.2633131172258 | etot = -33.5644505560403 +707000 ekin = 18.5022273016031 | erot = 27.3532672566161 | epot = -79.4199451130548 | etot = -33.5644505548355 +708000 ekin = 18.1401729300363 | erot = 27.8564306963449 | epot = -79.5610541808569 | etot = -33.5644505544757 +709000 ekin = 17.8234464200403 | erot = 28.2999901805008 | epot = -79.6878871558114 | etot = -33.5644505552703 +710000 ekin = 17.5523632022352 | erot = 28.66784646393 | epot = -79.7846602233792 | etot = -33.564450557214 +711000 ekin = 17.319410981167 | erot = 28.9359249877842 | epot = -79.8197865289555 | etot = -33.5644505600043 +712000 ekin = 17.1112174759792 | erot = 29.0741670939005 | epot = -79.7498351329345 | etot = -33.5644505630547 +713000 ekin = 16.9121266207384 | erot = 29.0513180252372 | epot = -79.5278952115921 | etot = -33.5644505656165 +714000 ekin = 16.7079630671362 | erot = 28.8416092685853 | epot = -79.1140229027166 | etot = -33.564450566995 +715000 ekin = 16.4890214415111 | erot = 28.4313561606375 | epot = -78.4848281689488 | etot = -33.5644505668002 +716000 ekin = 16.2513970083694 | erot = 27.8230898675347 | epot = -77.6389374409925 | etot = -33.5644505650884 +717000 ekin = 15.9963403731169 | erot = 27.0356716312561 | epot = -76.5964625666635 | etot = -33.5644505622904 +718000 ekin = 15.7361303250895 | erot = 26.1105494914754 | epot = -75.4111303728763 | etot = -33.5644505563113 +719000 ekin = 15.4991442332756 | erot = 25.1078869435359 | epot = -74.1714817315667 | etot = -33.5644505547552 +720000 ekin = 15.2869109984327 | erot = 24.051118277072 | epot = -72.9024798285824 | etot = -33.5644505530778 +721000 ekin = 15.0983958368563 | erot = 22.9636187921636 | epot = -71.6264651803974 | etot = -33.5644505513775 +722000 ekin = 14.9325120658119 | erot = 21.8688846316655 | epot = -70.3658472497603 | etot = -33.5644505522828 +723000 ekin = 14.7807572560571 | erot = 20.783177409075 | epot = -69.1283852152817 | etot = -33.5644505501496 +724000 ekin = 14.6422909698242 | erot = 19.7295658973655 | epot = -67.9363074154255 | etot = -33.5644505482357 +725000 ekin = 14.5216204992091 | erot = 18.7315290225185 | epot = -66.8176000682293 | etot = -33.5644505465018 +726000 ekin = 14.4243651447271 | erot = 17.8092496646936 | epot = -65.7980653543268 | etot = -33.5644505449061 +727000 ekin = 14.3569475465798 | erot = 16.9804196385917 | epot = -64.9018177285995 | etot = -33.564450543428 +728000 ekin = 14.2536930559593 | erot = 16.2469828282715 | epot = -64.0651265345919 | etot = -33.5644506503612 +729000 ekin = 13.8457257235901 | erot = 15.9222518581098 | epot = -63.3324280824188 | etot = -33.5644505007189 +730000 ekin = 14.0260810331572 | erot = 15.9641149780232 | epot = -63.5546467085729 | etot = -33.5644506973925 +731000 ekin = 14.2598526174267 | erot = 15.8407237779026 | epot = -63.6650270928699 | etot = -33.5644506975406 +732000 ekin = 14.5606957082 | erot = 15.8547631025675 | epot = -63.9799095095013 | etot = -33.5644506987338 +733000 ekin = 14.9193813420873 | erot = 16.0002143198209 | epot = -64.4840463630918 | etot = -33.5644507011835 +734000 ekin = 15.3191392217664 | erot = 16.2611439998487 | epot = -65.1447339265492 | etot = -33.5644507049341 +735000 ekin = 15.7356018991576 | erot = 16.6113471097583 | epot = -65.9113997186633 | etot = -33.5644507097475 +736000 ekin = 16.1415246377564 | erot = 17.0234641328674 | epot = -66.7294394793124 | etot = -33.5644507086886 +737000 ekin = 16.5186056071986 | erot = 17.4895868028313 | epot = -67.5726431223686 | etot = -33.5644507123387 +738000 ekin = 16.8458492085384 | erot = 17.9860152350135 | epot = -68.396315158488 | etot = -33.5644507149361 +739000 ekin = 17.1101498629012 | erot = 18.4929848437288 | epot = -69.167585422606 | etot = -33.5644507159759 +740000 ekin = 17.3014321651814 | erot = 18.9830167810243 | epot = -69.8488996784293 | etot = -33.5644507322236 +741000 ekin = 17.386590010487 | erot = 19.3806296469325 | epot = -70.3316703890898 | etot = -33.5644507316703 +742000 ekin = 17.3696644696972 | erot = 19.6766235531722 | epot = -70.6107387526117 | etot = -33.5644507297423 +743000 ekin = 17.2668900413887 | erot = 19.8790967523848 | epot = -70.7104375210217 | etot = -33.5644507272482 +744000 ekin = 17.0976280278394 | erot = 20.0010316352814 | epot = -70.6631103878251 | etot = -33.5644507247043 +745000 ekin = 16.8806625291024 | erot = 20.057055059626 | epot = -70.5021683110215 | etot = -33.5644507222932 +746000 ekin = 16.6327129002015 | erot = 20.0624105110988 | epot = -70.2595741313054 | etot = -33.5644507200051 +747000 ekin = 16.3685004950096 | erot = 20.033016856487 | epot = -69.9659680692887 | etot = -33.5644507177921 +748000 ekin = 16.1014103999543 | erot = 19.9854814659263 | epot = -69.6513425815366 | etot = -33.564450715656 +749000 ekin = 15.8440980133595 | erot = 19.9365592321122 | epot = -69.345107959121 | etot = -33.5644507136493 +750000 ekin = 15.6090531913871 | erot = 19.903896348463 | epot = -69.0774002509923 | etot = -33.5644507111422 +751000 ekin = 15.408391615066 | erot = 19.9047162348154 | epot = -68.8775585596421 | etot = -33.5644507097607 +752000 ekin = 15.2531866583631 | erot = 19.9485427704181 | epot = -68.7661801374899 | etot = -33.5644507087087 +753000 ekin = 15.1543901558436 | erot = 20.0407526996777 | epot = -68.7595935635481 | etot = -33.5644507080268 +754000 ekin = 15.1228286565093 | erot = 20.1821712344388 | epot = -68.8694505987027 | etot = -33.5644507077546 +755000 ekin = 15.1688994236201 | erot = 20.3687544760721 | epot = -69.1021046076738 | etot = -33.5644507079815 +756000 ekin = 15.3014995511365 | erot = 20.5913112901341 | epot = -69.4572615501853 | etot = -33.5644507089146 +757000 ekin = 15.5255754908458 | erot = 20.8349492485987 | epot = -69.9249754503695 | etot = -33.564450710925 +758000 ekin = 15.8381446956662 | erot = 21.0780442729328 | epot = -70.4806396830074 | etot = -33.5644507144084 +759000 ekin = 16.2241238949829 | erot = 21.291351107698 | epot = -71.0799257220707 | etot = -33.5644507193898 +760000 ekin = 16.6551901643007 | erot = 21.4392176816081 | epot = -71.6588585709879 | etot = -33.5644507250792 +761000 ekin = 17.0950183929184 | erot = 21.4853061130269 | epot = -72.1447752357869 | etot = -33.5644507298415 +762000 ekin = 17.5106763995147 | erot = 21.4029539273073 | epot = -72.4780810587706 | etot = -33.5644507319486 +763000 ekin = 17.8846255668858 | erot = 21.185914549962 | epot = -72.6349908475012 | etot = -33.5644507306534 +764000 ekin = 18.2201199371193 | erot = 20.8529192973068 | epot = -72.6374899610343 | etot = -33.5644507266082 +765000 ekin = 18.5372583928787 | erot = 20.4430950204984 | epot = -72.544804134769 | etot = -33.564450721392 +766000 ekin = 18.86309963268 | erot = 20.0050052471612 | epot = -72.4325555962364 | etot = -33.5644507163952 +767000 ekin = 19.2212066783145 | erot = 19.5864803417602 | epot = -72.3721377327923 | etot = -33.5644507127176 +768000 ekin = 19.6245116668901 | erot = 19.2265552432954 | epot = -72.4155176210351 | etot = -33.5644507108497 +769000 ekin = 20.0721792306237 | erot = 18.9509745495803 | epot = -72.5876044911024 | etot = -33.5644507108984 +770000 ekin = 20.5498085990298 | erot = 18.7702787055214 | epot = -72.884538017272 | etot = -33.5644507127209 +771000 ekin = 21.0321028839958 | erot = 18.679435439756 | epot = -73.2759890396338 | etot = -33.5644507158821 +772000 ekin = 21.4851799397904 | erot = 18.6615620363116 | epot = -73.7111926963688 | etot = -33.5644507202668 +773000 ekin = 21.8752230439093 | erot = 18.6848228542269 | epot = -74.1244966228291 | etot = -33.5644507246929 +774000 ekin = 22.1763496427708 | erot = 18.7081814097347 | epot = -74.4489817807521 | etot = -33.5644507282467 +775000 ekin = 22.3745717791238 | erot = 18.6931201232722 | epot = -74.6321426323703 | etot = -33.5644507299744 +776000 ekin = 22.4709552224375 | erot = 18.6135457350496 | epot = -74.648951686955 | etot = -33.564450729468 +777000 ekin = 22.4798367585086 | erot = 18.4639882108411 | epot = -74.5082756956863 | etot = -33.5644507263366 +778000 ekin = 22.4355420339161 | erot = 18.2585534539139 | epot = -74.2585462089044 | etot = -33.5644507210745 +779000 ekin = 22.3843529355789 | erot = 18.0309205308365 | epot = -73.9797241813393 | etot = -33.5644507149239 +780000 ekin = 22.3744386445496 | erot = 17.8258066816941 | epot = -73.7646960358077 | etot = -33.5644507095641 +781000 ekin = 22.1317599829093 | erot = 17.6891439214798 | epot = -73.3853547353444 | etot = -33.5644508309553 +782000 ekin = 21.1592753937775 | erot = 17.9407979297457 | epot = -72.6645240432862 | etot = -33.564450719763 +783000 ekin = 20.4598020812476 | erot = 19.0285770550549 | epot = -73.052829858984 | etot = -33.5644507226814 +784000 ekin = 20.5205611486876 | erot = 20.4251816834892 | epot = -74.5101936712772 | etot = -33.5644508391004 +785000 ekin = 20.9642653572837 | erot = 20.9633174771005 | epot = -75.4920336619114 | etot = -33.5644508275272 +786000 ekin = 21.4400765968759 | erot = 21.061583090539 | epot = -76.0661105191519 | etot = -33.5644508317371 +787000 ekin = 21.8830668853208 | erot = 21.0574506776045 | epot = -76.5049683963306 | etot = -33.5644508334054 +788000 ekin = 22.2673243737814 | erot = 20.9464326031856 | epot = -76.7782078095427 | etot = -33.5644508325756 +789000 ekin = 22.5826671465141 | erot = 20.7432248255376 | epot = -76.8903428020209 | etot = -33.5644508299692 +790000 ekin = 22.8323066866154 | erot = 20.4741989828028 | epot = -76.8709564960782 | etot = -33.56445082666 +791000 ekin = 23.0272356221831 | erot = 20.1684029992233 | epot = -76.7600894450125 | etot = -33.5644508236061 +792000 ekin = 23.1800436940963 | erot = 19.8507212176288 | epot = -76.5952157330443 | etot = -33.5644508213191 +793000 ekin = 23.300603133044 | erot = 19.5391467337423 | epot = -76.404200686658 | etot = -33.5644508198717 +794000 ekin = 23.3943971223733 | erot = 19.2453890910844 | epot = -76.2042370325532 | etot = -33.5644508190955 +795000 ekin = 23.4629811579683 | erot = 18.9772359492812 | epot = -76.0046679259086 | etot = -33.5644508186592 +796000 ekin = 23.5050545285291 | erot = 18.7401074031681 | epot = -75.8096127503046 | etot = -33.5644508186073 +797000 ekin = 23.5179235663088 | erot = 18.5376020828532 | epot = -75.6199764678595 | etot = -33.5644508186975 +798000 ekin = 23.4993095514253 | erot = 18.3721088645044 | epot = -75.4358692347521 | etot = -33.5644508188224 +799000 ekin = 23.4489395597834 | erot = 18.2446734411486 | epot = -75.258063819795 | etot = -33.564450818863 +800000 ekin = 23.3700597315759 | erot = 18.1549836094423 | epot = -75.0894941596996 | etot = -33.5644508186813 +801000 ekin = 23.2706429321765 | erot = 18.1018392066988 | epot = -74.9369329570152 | etot = -33.5644508181399 +802000 ekin = 23.1638659253445 | erot = 18.0841621417591 | epot = -74.8124788842758 | etot = -33.5644508171722 +803000 ekin = 23.0673439652931 | erot = 18.1021655927045 | epot = -74.7339603738614 | etot = -33.5644508158639 +804000 ekin = 23.0007989401313 | erot = 18.1579717421609 | epot = -74.7232214967841 | etot = -33.564450814492 +805000 ekin = 22.9823371371263 | erot = 18.2549251648251 | epot = -74.8017131154778 | etot = -33.5644508135264 +806000 ekin = 23.0241641619703 | erot = 18.3954330766867 | epot = -74.984048052 | etot = -33.5644508133431 +807000 ekin = 23.1289646264206 | erot = 18.5785443252248 | epot = -75.2719597659602 | etot = -33.5644508143147 +808000 ekin = 23.2881607697434 | erot = 18.7969609309069 | epot = -75.6495725171493 | etot = -33.5644508164989 +809000 ekin = 23.4826910126068 | erot = 19.0356597574091 | epot = -76.0828015896723 | etot = -33.5644508196564 +810000 ekin = 23.6859311917307 | erot = 19.2727961935001 | epot = -76.5231782085194 | etot = -33.5644508232885 +811000 ekin = 23.8683330193095 | erot = 19.4824424681752 | epot = -76.9152263142569 | etot = -33.5644508267723 +812000 ekin = 24.0021280336694 | erot = 19.6390320771543 | epot = -77.2056109397628 | etot = -33.5644508289391 +813000 ekin = 24.0705831548813 | erot = 19.7220219145477 | epot = -77.3570559007636 | etot = -33.5644508313346 +814000 ekin = 24.0556011517812 | erot = 19.7197957998033 | epot = -77.3398477836966 | etot = -33.5644508321121 +815000 ekin = 23.9426529222313 | erot = 19.6314238633418 | epot = -77.1385276168128 | etot = -33.5644508312396 +816000 ekin = 23.731133693213 | erot = 19.466072036005 | epot = -76.7616565581624 | etot = -33.5644508289444 +817000 ekin = 23.4336685350294 | erot = 19.2405112303572 | epot = -76.2386305910159 | etot = -33.5644508256293 +818000 ekin = 23.0739945646645 | erot = 18.9755381783867 | epot = -75.6139835648237 | etot = -33.5644508217725 +819000 ekin = 22.6837324026765 | erot = 18.6923648026043 | epot = -74.9405480232895 | etot = -33.5644508180087 +820000 ekin = 22.2835291279714 | erot = 18.4096381976571 | epot = -74.2576181415066 | etot = -33.5644508158781 +821000 ekin = 21.8822278938176 | erot = 18.141291498877 | epot = -73.5879702071845 | etot = -33.5644508144899 +822000 ekin = 21.4884880533111 | erot = 17.8956786276998 | epot = -72.9486174948433 | etot = -33.5644508138324 +823000 ekin = 21.1064787927768 | erot = 17.6755757474125 | epot = -72.3465053539623 | etot = -33.564450813773 +824000 ekin = 20.7370980701816 | erot = 17.4789023716297 | epot = -71.7804512559058 | etot = -33.5644508140945 +825000 ekin = 20.3797998929284 | erot = 17.3000855940531 | epot = -71.2443363015056 | etot = -33.5644508145241 +826000 ekin = 20.0346218856065 | erot = 17.1319532523354 | epot = -70.7310259527282 | etot = -33.5644508147862 +827000 ekin = 19.7039740663547 | erot = 16.9679189158217 | epot = -70.2363437968243 | etot = -33.5644508146479 +828000 ekin = 19.3938011099896 | erot = 16.8040573647366 | epot = -69.7623092887102 | etot = -33.5644508139841 +829000 ekin = 19.1138486595862 | erot = 16.6405709737945 | epot = -69.3188704461918 | etot = -33.5644508128111 +830000 ekin = 18.8769326813353 | erot = 16.4822215963422 | epot = -68.9236050889638 | etot = -33.5644508112863 +831000 ekin = 18.697311774337 | erot = 16.3375582362052 | epot = -68.5993208202243 | etot = -33.5644508096821 +832000 ekin = 18.5884699042913 | erot = 16.2171194616771 | epot = -68.3700401742869 | etot = -33.5644508083185 +833000 ekin = 18.5607795988464 | erot = 16.131079329091 | epot = -68.2563097354189 | etot = -33.5644508074815 +834000 ekin = 18.6195655893721 | erot = 16.0869173655938 | epot = -68.2709337623352 | etot = -33.5644508073693 +835000 ekin = 18.7639745681618 | erot = 16.0875916783619 | epot = -68.4160170545793 | etot = -33.5644508080557 +836000 ekin = 18.9868442891856 | erot = 16.130519235032 | epot = -68.6818143337116 | etot = -33.5644508094941 +837000 ekin = 19.2754657692627 | erot = 16.207438470387 | epot = -69.0473550511925 | etot = -33.5644508115428 +838000 ekin = 19.6129197642166 | erot = 16.3051003168942 | epot = -69.4824708951133 | etot = -33.5644508140025 +839000 ekin = 19.9795904915988 | erot = 16.4066729969167 | epot = -69.9507143051619 | etot = -33.5644508166465 +840000 ekin = 20.3545159452212 | erot = 16.4936833341199 | epot = -70.4126500985958 | etot = -33.5644508192548 +841000 ekin = 20.7164052641964 | erot = 16.548246927735 | epot = -70.829103013567 | etot = -33.5644508216356 +842000 ekin = 21.0443277173709 | erot = 16.5552492658878 | epot = -71.1640278069013 | etot = -33.5644508236425 +843000 ekin = 21.3182343501173 | erot = 16.504098715485 | epot = -71.3867838907757 | etot = -33.5644508251735 +844000 ekin = 21.5195641371082 | erot = 16.3898128616543 | epot = -71.4738278249128 | etot = -33.5644508261503 +845000 ekin = 21.6321888572324 | erot = 16.2134453017857 | epot = -71.4100849855142 | etot = -33.5644508264961 +846000 ekin = 21.6437998337389 | erot = 15.9820204440426 | epot = -71.1902711039102 | etot = -33.5644508261287 +847000 ekin = 21.5475782511098 | erot = 15.7081282908899 | epot = -70.8201573669942 | etot = -33.5644508249945 +848000 ekin = 21.3436927799336 | erot = 15.4091281568063 | epot = -70.3172717598687 | etot = -33.5644508231288 +849000 ekin = 21.040018068204 | erot = 15.1057456387123 | epot = -69.7102145276103 | etot = -33.564450820694 +850000 ekin = 20.6516241479064 | erot = 14.8199821289072 | epot = -69.0360570947859 | etot = -33.5644508179724 +851000 ekin = 20.1989966769928 | erot = 14.5725796445398 | epot = -68.3360271368306 | etot = -33.5644508152979 +852000 ekin = 19.7054052282539 | erot = 14.3805531694316 | epot = -67.6504092106676 | etot = -33.5644508129822 +853000 ekin = 19.1940724659069 | erot = 14.2553081918317 | epot = -67.013831468985 | etot = -33.5644508112464 +854000 ekin = 18.685752406539 | erot = 14.2015963027567 | epot = -66.4517995195066 | etot = -33.5644508102108 +855000 ekin = 18.1970763793973 | erot = 14.217263432367 | epot = -65.9787906216679 | etot = -33.5644508099036 +856000 ekin = 17.7397499755394 | erot = 14.293605095631 | epot = -65.597805881444 | etot = -33.5644508102736 +857000 ekin = 17.3205057828376 | erot = 14.4162007415788 | epot = -65.3011573356223 | etot = -33.5644508112059 +858000 ekin = 16.9416544321828 | erot = 14.5662556892476 | epot = -65.0723609339437 | etot = -33.5644508125133 +859000 ekin = 16.6020780530239 | erot = 14.7225727582617 | epot = -64.8891016252306 | etot = -33.5644508139451 +860000 ekin = 16.2985125202782 | erot = 14.8641879511938 | epot = -64.7271512866837 | etot = -33.5644508152118 +861000 ekin = 16.0269335804234 | erot = 14.9734306247742 | epot = -64.5648150212404 | etot = -33.5644508160429 +862000 ekin = 15.7838145531257 | erot = 15.0388248710163 | epot = -64.3870902403884 | etot = -33.5644508162464 +863000 ekin = 15.5670277438764 | erot = 15.0570871966147 | epot = -64.1885657562588 | etot = -33.5644508157676 +864000 ekin = 15.3762443300744 | erot = 15.0336448974535 | epot = -63.9743400422222 | etot = -33.5644508146943 +865000 ekin = 15.2131876579387 | erot = 14.9816007216251 | epot = -63.7592391926681 | etot = -33.5644508131043 +866000 ekin = 15.0809818320607 | erot = 14.9194629923979 | epot = -63.5648956359166 | etot = -33.5644508114581 +867000 ekin = 14.9827726531226 | erot = 14.8683323185733 | epot = -63.4155557815486 | etot = -33.5644508098527 +868000 ekin = 14.9218011269598 | erot = 14.8493296883198 | epot = -63.3355816237487 | etot = -33.5644508084691 +869000 ekin = 14.9010185138682 | erot = 14.8813222897364 | epot = -63.3467916110622 | etot = -33.5644508074576 +870000 ekin = 14.9227801778206 | erot = 14.9789108530707 | epot = -63.4661418378863 | etot = -33.5644508069951 +871000 ekin = 14.9884139368942 | erot = 15.1503817706812 | epot = -63.703246514838 | etot = -33.5644508072627 +872000 ekin = 15.0976914328012 | erot = 15.3955923521635 | epot = -64.0577345933959 | etot = -33.5644508084312 +873000 ekin = 15.2480781394194 | erot = 15.7042636320403 | epot = -64.5167925820518 | etot = -33.5644508105921 +874000 ekin = 15.4340038880574 | erot = 16.055356092982 | epot = -65.053810794677 | etot = -33.5644508136376 +875000 ekin = 15.6465534583829 | erot = 16.4187317020441 | epot = -65.6297359776216 | etot = -33.5644508171946 +876000 ekin = 15.8739222035519 | erot = 16.7595446910416 | epot = -66.1979177152847 | etot = -33.5644508206912 +877000 ekin = 16.1027155819911 | erot = 17.0444943473801 | epot = -66.7116607529112 | etot = -33.5644508235401 +878000 ekin = 16.319791048708 | erot = 17.2478151737007 | epot = -67.1320570477561 | etot = -33.5644508253474 +879000 ekin = 16.513852143331 | erot = 17.3548092235238 | epot = -67.4331121929392 | etot = -33.5644508260845 +880000 ekin = 16.6772706666643 | erot = 17.3624918756169 | epot = -67.6042133678519 | etot = -33.5644508255706 +881000 ekin = 16.8080553843206 | erot = 17.2784522473064 | epot = -67.6509584556495 | etot = -33.5644508240226 +882000 ekin = 16.9100399156744 | erot = 17.1190222525855 | epot = -67.5935129898763 | etot = -33.5644508216164 +883000 ekin = 16.9925722017344 | erot = 16.9073416710475 | epot = -67.4643646914728 | etot = -33.5644508186909 +884000 ekin = 17.0687034106809 | erot = 16.6704808404549 | epot = -67.3036350669103 | etot = -33.5644508157744 +885000 ekin = 17.1519974231529 | erot = 16.4352378856248 | epot = -67.1516861222243 | etot = -33.5644508134466 +886000 ekin = 17.2529390407585 | erot = 16.2234313547558 | epot = -67.0408212076545 | etot = -33.5644508121402 +887000 ekin = 17.3762921647762 | erot = 16.0482363412789 | epot = -66.9889793180409 | etot = -33.5644508119859 +888000 ekin = 17.520362098505 | erot = 15.9127130226943 | epot = -66.9975259340197 | etot = -33.5644508128205 +889000 ekin = 17.6781644467692 | erot = 15.8105908148255 | epot = -67.053206075905 | etot = -33.5644508143103 +890000 ekin = 17.8397117367786 | erot = 15.7285450848103 | epot = -67.1327076370755 | etot = -33.5644508154865 +891000 ekin = 17.9946822418325 | erot = 15.6526652214473 | epot = -67.2117982809621 | etot = -33.5644508176823 +892000 ekin = 18.1331274177217 | erot = 15.563184660984 | epot = -67.2607628981432 | etot = -33.5644508194375 +893000 ekin = 18.2472194998205 | erot = 15.4391901295465 | epot = -67.2508604500035 | etot = -33.5644508206365 +894000 ekin = 18.3321686671843 | erot = 15.2648175339455 | epot = -67.1614370222908 | etot = -33.564450821161 +895000 ekin = 18.3862908814765 | erot = 15.0310128841995 | epot = -66.9817545866243 | etot = -33.5644508209484 +896000 ekin = 18.4109116210726 | erot = 14.7366844097439 | epot = -66.7120468508501 | etot = -33.5644508200336 +897000 ekin = 18.4100490066795 | erot = 14.3885926448155 | epot = -66.3630924700693 | etot = -33.5644508185744 +898000 ekin = 18.3898281685202 | erot = 13.9998000563491 | epot = -65.9540790416773 | etot = -33.5644508168081 +899000 ekin = 18.3577139299705 | erot = 13.5871378088075 | epot = -65.509302553754 | etot = -33.564450814976 +900000 ekin = 18.3217786311141 | erot = 13.1685630404219 | epot = -65.054792484781 | etot = -33.5644508132449 +901000 ekin = 18.2902589942974 | erot = 12.7612484276711 | epot = -64.6159582336337 | etot = -33.5644508116652 +902000 ekin = 18.2715810710039 | erot = 12.3808553804282 | epot = -64.2168872615955 | etot = -33.5644508101635 +903000 ekin = 18.2748902577742 | erot = 12.04197991098 | epot = -63.8813209773376 | etot = -33.5644508085834 +904000 ekin = 18.3109460803817 | erot = 11.7594273506552 | epot = -63.6348242377774 | etot = -33.5644508067406 +905000 ekin = 18.393092548532 | erot = 11.5498594838196 | epot = -63.507402836842 | etot = -33.5644508044905 +906000 ekin = 18.5347341805732 | erot = 11.4295673220289 | epot = -63.5287523075689 | etot = -33.5644508049669 +907000 ekin = 18.7414362397562 | erot = 11.4045037441698 | epot = -63.7103907883216 | etot = -33.5644508043955 +908000 ekin = 19.01948896505 | erot = 11.4807236741048 | epot = -64.064663443761 | etot = -33.5644508046062 +909000 ekin = 19.370061418707 | erot = 11.6589605869467 | epot = -64.5934728113217 | etot = -33.5644508056681 +910000 ekin = 19.788210520863 | erot = 11.9333322638151 | epot = -65.2859935919935 | etot = -33.5644508073154 +911000 ekin = 20.2647618396155 | erot = 12.2921701370539 | epot = -66.1213827858005 | etot = -33.5644508091311 +912000 ekin = 20.7894338917871 | erot = 12.7195983389508 | epot = -67.0734830412077 | etot = -33.5644508104698 +913000 ekin = 21.3541857291101 | erot = 13.1939380946156 | epot = -68.1125746374356 | etot = -33.5644508137099 +914000 ekin = 21.9410171487178 | erot = 13.6876167577927 | epot = -69.1930847244104 | etot = -33.5644508179 +915000 ekin = 22.518884629029 | erot = 14.1693256816077 | epot = -70.252661133485 | etot = -33.5644508228483 +916000 ekin = 23.0495496122886 | erot = 14.6035757293001 | epot = -71.2175761703539 | etot = -33.5644508287652 +917000 ekin = 23.4897289756407 | erot = 14.9539952399446 | epot = -72.0081750488837 | etot = -33.5644508332984 +918000 ekin = 23.793918530387 | erot = 15.1976473317576 | epot = -72.5560167461632 | etot = -33.5644508840185 +919000 ekin = 23.6168045559219 | erot = 15.3655091451681 | epot = -72.546764543126 | etot = -33.564450842036 +920000 ekin = 23.1655316155466 | erot = 15.5814764778541 | epot = -72.3114589043119 | etot = -33.5644508109111 +921000 ekin = 22.8561009763955 | erot = 15.8041631554327 | epot = -72.2247149918464 | etot = -33.5644508600183 +922000 ekin = 22.4406172099256 | erot = 15.7102388759533 | epot = -71.7153069240717 | etot = -33.5644508381928 +923000 ekin = 21.8145072543786 | erot = 15.4204628569532 | epot = -70.7994209415843 | etot = -33.5644508302526 +924000 ekin = 21.0897106221477 | erot = 15.1252102346463 | epot = -69.7793716761032 | etot = -33.5644508193092 +925000 ekin = 20.3778961154116 | erot = 14.8990596223701 | epot = -68.8414065460385 | etot = -33.5644508082568 +926000 ekin = 19.7497733196884 | erot = 14.7841436172023 | epot = -68.0983677423196 | etot = -33.5644508054289 +927000 ekin = 19.2202389486492 | erot = 14.8057849928954 | epot = -67.5904747440152 | etot = -33.5644508024706 +928000 ekin = 18.8098178378655 | erot = 14.9862994179362 | epot = -67.3605680557094 | etot = -33.5644507999077 +929000 ekin = 18.5263530330417 | erot = 15.3189513447801 | epot = -67.4097551952486 | etot = -33.5644508174268 +930000 ekin = 18.3031582479208 | erot = 15.7144845870462 | epot = -67.5820936630876 | etot = -33.5644508281205 +931000 ekin = 18.0528353461445 | erot = 16.0920981649876 | epot = -67.7093843479757 | etot = -33.5644508368436 +932000 ekin = 17.7015072487275 | erot = 16.3874716161786 | epot = -67.6534297061045 | etot = -33.5644508411985 +933000 ekin = 17.211575779812 | erot = 16.5716045845824 | epot = -67.3476312032304 | etot = -33.5644508388361 +934000 ekin = 16.5514003367762 | erot = 16.6395832467501 | epot = -66.7554344853522 | etot = -33.564450901826 +935000 ekin = 15.4338979248173 | erot = 16.4795973814032 | epot = -65.4779461395113 | etot = -33.5644508332907 +936000 ekin = 14.2992444440305 | erot = 16.4524645769609 | epot = -64.3161598028593 | etot = -33.564450781868 +937000 ekin = 13.594877389297 | erot = 16.8307081817066 | epot = -63.9900363826699 | etot = -33.5644508116663 +938000 ekin = 13.1600926819737 | erot = 17.3617572865251 | epot = -64.0863008414443 | etot = -33.5644508729455 +939000 ekin = 12.6302856042602 | erot = 17.6616475412764 | epot = -63.8563839351059 | etot = -33.5644507895693 +940000 ekin = 12.1844103621837 | erot = 17.9750890379595 | epot = -63.7239501902423 | etot = -33.5644507900991 +941000 ekin = 11.8736812724101 | erot = 18.3544207840917 | epot = -63.79255284895 | etot = -33.5644507924482 +942000 ekin = 11.6856910034444 | erot = 18.7737996951239 | epot = -64.0239414943836 | etot = -33.5644507958152 +943000 ekin = 11.5993719863631 | erot = 19.1997647301752 | epot = -64.3635875159553 | etot = -33.564450799417 +944000 ekin = 11.5911163869142 | erot = 19.5969000490703 | epot = -64.7524672386315 | etot = -33.564450802647 +945000 ekin = 11.639459484541 | erot = 19.9326030898694 | epot = -65.1365133795222 | etot = -33.5644508051117 +946000 ekin = 11.7278293567757 | erot = 20.1807231909362 | epot = -65.4730033543077 | etot = -33.5644508065958 +947000 ekin = 11.8456010821895 | erot = 20.324153790967 | epot = -65.7342056801685 | etot = -33.5644508070121 +948000 ekin = 11.9879925809402 | erot = 20.3564922792948 | epot = -65.9089356666417 | etot = -33.5644508064067 +949000 ekin = 12.1551997602243 | erot = 20.2822909293999 | epot = -66.0019414945905 | etot = -33.5644508049663 +950000 ekin = 12.3510408470325 | erot = 20.115659623218 | epot = -66.0311512732532 | etot = -33.5644508030028 +951000 ekin = 12.5812930222758 | erot = 19.8773156844474 | epot = -66.0230595076182 | etot = -33.5644508008949 +952000 ekin = 12.8471183866925 | erot = 19.5848425912166 | epot = -65.9964117794652 | etot = -33.564450801556 +953000 ekin = 13.1479143636503 | erot = 19.2558560502527 | epot = -65.9682212137687 | etot = -33.5644507998657 +954000 ekin = 13.4859606885364 | erot = 18.9116614121342 | epot = -65.9620728994014 | etot = -33.5644507987308 +955000 ekin = 13.8607396756392 | erot = 18.5688220964155 | epot = -65.994012570258 | etot = -33.5644507982032 +956000 ekin = 14.2684790715045 | erot = 18.23867671937 | epot = -66.0716065890947 | etot = -33.5644507982202 +957000 ekin = 14.7022261388303 | erot = 17.9280212141735 | epot = -66.1946981516521 | etot = -33.5644507986483 +958000 ekin = 15.1523556915809 | erot = 17.6404102051721 | epot = -66.3572166960802 | etot = -33.5644507993272 +959000 ekin = 15.6074014520696 | erot = 17.3776018825342 | epot = -66.5494541347015 | etot = -33.5644508000977 +960000 ekin = 16.055105520303 | erot = 17.1408213598753 | epot = -66.760377680976 | etot = -33.5644508007977 +961000 ekin = 16.4838195085816 | erot = 16.9315995207268 | epot = -66.979869830664 | etot = -33.5644508013556 +962000 ekin = 16.8831178333153 | erot = 16.752450807508 | epot = -67.2000194425075 | etot = -33.5644508016842 +963000 ekin = 17.2446402437768 | erot = 16.6070593136442 | epot = -67.4161503591765 | etot = -33.5644508017555 +964000 ekin = 17.562694424349 | erot = 16.5001400875647 | epot = -67.6272853134984 | etot = -33.5644508015847 +965000 ekin = 17.8343164168747 | erot = 16.437096040881 | epot = -67.8358632589921 | etot = -33.5644508012364 +966000 ekin = 18.0588818068295 | erot = 16.4234839575503 | epot = -68.0468165651874 | etot = -33.5644508008075 +967000 ekin = 18.2373393703384 | erot = 16.4643418733569 | epot = -68.2661320441123 | etot = -33.5644508004171 +968000 ekin = 18.3712253513644 | erot = 16.5634469194537 | epot = -68.4991230710021 | etot = -33.5644508001841 +969000 ekin = 18.4616731850683 | erot = 16.7225928803125 | epot = -68.7487168655807 | etot = -33.5644508001999 +970000 ekin = 18.5086424153895 | erot = 16.9409874348876 | epot = -69.0140806508028 | etot = -33.5644508005257 +971000 ekin = 18.5105217612239 | erot = 17.214832239555 | epot = -69.2898048019491 | etot = -33.5644508011701 +972000 ekin = 18.4641879343137 | erot = 17.5371342494854 | epot = -69.5657729859032 | etot = -33.5644508021041 +973000 ekin = 18.3654968233623 | erot = 17.8977436725043 | epot = -69.8276912991286 | etot = -33.5644508032619 +974000 ekin = 18.2101154507905 | erot = 18.2835968621238 | epot = -70.0581631174661 | etot = -33.5644508045518 +975000 ekin = 17.9945660461061 | erot = 18.679151597941 | epot = -70.2381684499127 | etot = -33.5644508058656 +976000 ekin = 17.717330563609 | erot = 19.0670257232443 | epot = -70.3488070939419 | etot = -33.5644508070885 +977000 ekin = 17.3798453528906 | erot = 19.4288693817331 | epot = -70.3731655427282 | etot = -33.5644508081045 +978000 ekin = 16.9872047031722 | erot = 19.7465105573489 | epot = -70.2981660693277 | etot = -33.5644508088066 +979000 ekin = 16.5484157018381 | erot = 20.0033999874178 | epot = -70.116266498357 | etot = -33.5644508091011 +980000 ekin = 16.0760394950274 | erot = 20.1863036686509 | epot = -69.8267939695453 | etot = -33.5644508058671 +981000 ekin = 15.5958799597593 | erot = 20.2892058513337 | epot = -69.4495366177224 | etot = -33.5644508066295 +982000 ekin = 15.0884229586249 | erot = 20.3042918160036 | epot = -68.9571656249607 | etot = -33.5644508503322 +983000 ekin = 14.6278059338707 | erot = 20.1974254855586 | epot = -68.3896822274588 | etot = -33.5644508080295 +984000 ekin = 14.485718093269 | erot = 20.0570073304459 | epot = -68.1071762944406 | etot = -33.5644508707257 +985000 ekin = 14.2080885116351 | erot = 19.9192764069441 | epot = -67.6918157209786 | etot = -33.5644508023994 +986000 ekin = 13.9758845112991 | erot = 19.8429646049279 | epot = -67.3832999162394 | etot = -33.5644508000123 +987000 ekin = 13.8444879807334 | erot = 19.8435555011179 | epot = -67.2524942889555 | etot = -33.5644508071042 +988000 ekin = 13.7899576039149 | erot = 19.876553633637 | epot = -67.2309620426443 | etot = -33.5644508050923 +989000 ekin = 13.7826987903072 | erot = 19.9896360515821 | epot = -67.3367856483026 | etot = -33.5644508064133 +990000 ekin = 13.8064598100946 | erot = 20.1866383843989 | epot = -67.5575490030266 | etot = -33.5644508085331 +991000 ekin = 13.8444762357552 | erot = 20.455356874306 | epot = -67.8642839209134 | etot = -33.5644508108522 +992000 ekin = 13.8831356664543 | erot = 20.7777559193191 | epot = -68.2253423984327 | etot = -33.5644508126593 +993000 ekin = 13.9170731932667 | erot = 21.1354076794003 | epot = -68.6169316860712 | etot = -33.5644508134042 +994000 ekin = 13.9526839919551 | erot = 21.5142214723578 | epot = -69.0313562771973 | etot = -33.5644508128844 +995000 ekin = 14.0087177033998 | erot = 21.9069609499345 | epot = -69.4801294647094 | etot = -33.5644508113751 +996000 ekin = 14.1134297061039 | erot = 22.3130050958893 | epot = -69.9908856111372 | etot = -33.564450809144 +997000 ekin = 14.3000196986382 | erot = 22.73642078599 | epot = -70.6008912914758 | etot = -33.5644508068476 +998000 ekin = 14.6010980818731 | erot = 23.1830420697638 | epot = -71.3485909566375 | etot = -33.5644508050006 +999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 +1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 +Loop time of 14.7322 on 4 procs for 1000000 steps with 16 atoms + +Performance: 100.052 ns/day, 0.240 hours/ns, 67878.359 timesteps/s, 1.086 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9563 | 7.0753 | 8.4914 | 52.5 | 48.03 +Bond | 0.16693 | 0.26884 | 0.34644 | 12.5 | 1.82 +Neigh | 0.004684 | 0.00475 | 0.004817 | 0.1 | 0.03 +Comm | 3.9378 | 5.5096 | 7.8538 | 63.4 | 37.40 +Output | 0.065585 | 0.069947 | 0.079293 | 2.1 | 0.47 +Modify | 0.59102 | 0.65384 | 0.71706 | 6.6 | 4.44 +Other | | 1.15 | | | 7.81 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.75 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 new file mode 100644 index 0000000000..2d5936a3bd --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * oxrna2.real +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv oxrna2.real +pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real +pair_coeff * * oxrna2/hbond seqdep oxrna2.real +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real +pair_coeff * * oxrna2/xstk oxrna2.real +pair_coeff * * oxrna2/coaxstk oxrna2.real +pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..29558cf7b4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.006 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxrna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041996 | etot = -33.5644496937292 +2000 ekin = 16.6191649168148 | erot = 16.5684372137643 | epot = -66.7520518221218 | etot = -33.5644496915427 +3000 ekin = 16.9230904408655 | erot = 16.5204480451833 | epot = -67.0079881759689 | etot = -33.5644496899201 +4000 ekin = 17.2772162612592 | erot = 16.4986792932201 | epot = -67.3403452437718 | etot = -33.5644496892925 +5000 ekin = 17.6866959075726 | erot = 16.5050138456573 | epot = -67.7561594428213 | etot = -33.5644496895913 +6000 ekin = 18.1531343302965 | erot = 16.5325161302816 | epot = -68.2501001506517 | etot = -33.5644496900737 +7000 ekin = 18.6806534933141 | erot = 16.5738535187237 | epot = -68.818956701435 | etot = -33.5644496893973 +8000 ekin = 19.2766528199697 | erot = 16.626151587963 | epot = -69.4672540969566 | etot = -33.5644496890239 +9000 ekin = 19.946149039732 | erot = 16.690847598574 | epot = -70.2014463262322 | etot = -33.5644496879261 +10000 ekin = 20.6973181248475 | erot = 16.777296043853 | epot = -71.039063854855 | etot = -33.5644496861545 +11000 ekin = 21.5395226247921 | erot = 16.901420997199 | epot = -72.0053933083061 | etot = -33.564449686315 +12000 ekin = 22.4717498465051 | erot = 17.0791755563663 | epot = -73.1153750880499 | etot = -33.5644496851785 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816827 | etot = -33.5644496847025 +14000 ekin = 24.6044210071245 | erot = 17.6425688028836 | epot = -75.8114394947882 | etot = -33.56444968478 +15000 ekin = 25.7999389267744 | erot = 18.0453525578632 | epot = -77.4097411694883 | etot = -33.5644496848507 +16000 ekin = 27.0739775537122 | erot = 18.536114233291 | epot = -79.1745414730759 | etot = -33.5644496860726 +17000 ekin = 28.4119581304117 | erot = 19.1137262760957 | epot = -81.0901340949627 | etot = -33.5644496884552 +18000 ekin = 29.7909545183301 | erot = 19.7704759932753 | epot = -83.1258802031779 | etot = -33.5644496915724 +19000 ekin = 31.1831510307731 | erot = 20.4915974540493 | epot = -85.2391981805602 | etot = -33.5644496957377 +20000 ekin = 32.5560965367941 | erot = 21.2528351748732 | epot = -87.373381412572 | etot = -33.5644497009046 +21000 ekin = 33.8683309875658 | erot = 22.0156446407475 | epot = -89.4484253379449 | etot = -33.5644497096315 +22000 ekin = 35.0747510230856 | erot = 22.7306302808711 | epot = -91.3698310187507 | etot = -33.5644497147941 +23000 ekin = 36.1427935644225 | erot = 23.3543658008635 | epot = -93.0616090845418 | etot = -33.5644497192558 +24000 ekin = 37.0484240543208 | erot = 23.8536351256839 | epot = -94.4665089004153 | etot = -33.5644497204106 +25000 ekin = 37.7873483857424 | erot = 24.2156130941778 | epot = -95.567411199049 | etot = -33.5644497191288 +26000 ekin = 38.3695951222895 | erot = 24.4472028227108 | epot = -96.381247661283 | etot = -33.5644497162827 +27000 ekin = 38.814245199114 | erot = 24.569649643868 | epot = -96.948344555808 | etot = -33.564449712826 +28000 ekin = 39.1436511594776 | erot = 24.6108705414912 | epot = -97.318971410458 | etot = -33.5644497094892 +29000 ekin = 39.3799077053085 | erot = 24.5987493007987 | epot = -97.5431067127119 | etot = -33.5644497066047 +30000 ekin = 39.543718776792 | erot = 24.5572061990989 | epot = -97.6653746802846 | etot = -33.5644497043937 +31000 ekin = 39.6556538792218 | erot = 24.5025482878259 | epot = -97.7226518696589 | etot = -33.5644497026113 +32000 ekin = 39.7376908979138 | erot = 24.4447365565301 | epot = -97.7468771552206 | etot = -33.5644497007767 +33000 ekin = 39.8178410436032 | erot = 24.3917276701347 | epot = -97.7740184125893 | etot = -33.5644496988513 +34000 ekin = 39.9276187144877 | erot = 24.3494773308424 | epot = -97.8415457422145 | etot = -33.5644496968845 +35000 ekin = 40.0972017271435 | erot = 24.3220925820239 | epot = -97.9837440042528 | etot = -33.5644496950853 +36000 ekin = 40.3554758289771 | erot = 24.3121132861365 | epot = -98.2320388089549 | etot = -33.5644496938413 +37000 ekin = 40.725317224184 | erot = 24.3194531164605 | epot = -98.609220034252 | etot = -33.5644496936075 +38000 ekin = 41.218461457732 | erot = 24.3399425111004 | epot = -99.1228536635587 | etot = -33.5644496947263 +39000 ekin = 41.8315835745714 | erot = 24.3642621379406 | epot = -99.7602954097942 | etot = -33.5644496972823 +40000 ekin = 42.5444333388251 | erot = 24.3777906096196 | epot = -100.486673649663 | etot = -33.5644497012185 +41000 ekin = 43.3221534386109 | erot = 24.3619359806986 | epot = -101.248539124816 | etot = -33.5644497055066 +42000 ekin = 44.1232219530967 | erot = 24.2968159627003 | epot = -101.984487625365 | etot = -33.5644497095679 +43000 ekin = 44.9043008441337 | erot = 24.1647850477424 | epot = -102.633535604781 | etot = -33.5644497129045 +44000 ekin = 45.6258073685752 | erot = 23.953775477634 | epot = -103.144032561026 | etot = -33.5644497148168 +45000 ekin = 46.2557013508714 | erot = 23.6596129163789 | epot = -103.47976398388 | etot = -33.5644497166297 +46000 ekin = 46.7711396854557 | erot = 23.2746461161514 | epot = -103.610235519167 | etot = -33.5644497175602 +47000 ekin = 47.1576706465411 | erot = 22.7983985986745 | epot = -103.520518961436 | etot = -33.5644497162202 +48000 ekin = 47.4067411848222 | erot = 22.24189270691 | epot = -103.213083606728 | etot = -33.5644497149961 +49000 ekin = 47.5134307536666 | erot = 21.6212608371929 | epot = -102.699141303773 | etot = -33.5644497129138 +50000 ekin = 47.4750496002024 | erot = 20.9637753825411 | epot = -102.003274691403 | etot = -33.5644497086593 +51000 ekin = 47.2893433305646 | erot = 20.3140174296332 | epot = -101.16781046916 | etot = -33.5644497089623 +52000 ekin = 46.9527474071891 | erot = 19.68086855223 | epot = -100.198065668178 | etot = -33.5644497087592 +53000 ekin = 46.4669221029442 | erot = 19.0628634962126 | epot = -99.0942353064246 | etot = -33.5644497072679 +54000 ekin = 45.8347987943733 | erot = 18.4752794596827 | epot = -97.8745279599043 | etot = -33.5644497058483 +55000 ekin = 45.059031662863 | erot = 17.9341671577873 | epot = -96.5576485255764 | etot = -33.5644497049261 +56000 ekin = 44.1409291390452 | erot = 17.4520797326571 | epot = -95.1574585762239 | etot = -33.5644497045216 +57000 ekin = 43.0792908324212 | erot = 17.037334269452 | epot = -93.6810748066111 | etot = -33.5644497047379 +58000 ekin = 41.8704923540597 | erot = 16.6939394056073 | epot = -92.1288814650802 | etot = -33.5644497054133 +59000 ekin = 40.5509408803223 | erot = 16.4316140927959 | epot = -90.5470046657477 | etot = -33.5644496926295 +60000 ekin = 39.1975830612663 | erot = 16.2583411314114 | epot = -89.0203738856257 | etot = -33.5644496929479 +61000 ekin = 35.7114984384222 | erot = 15.7928074869524 | epot = -85.0687559055441 | etot = -33.5644499801694 +62000 ekin = 34.7372517507007 | erot = 15.809440909604 | epot = -84.1111427028021 | etot = -33.5644500424973 +63000 ekin = 35.8178089566977 | erot = 16.1653492511931 | epot = -85.5476088513045 | etot = -33.5644506434137 +64000 ekin = 34.869236370394 | erot = 16.1670101597177 | epot = -84.6006971860832 | etot = -33.5644506559716 +65000 ekin = 33.846449455543 | erot = 16.1402632189656 | epot = -83.5511633293454 | etot = -33.5644506548368 +66000 ekin = 32.7636419796955 | erot = 16.0751240440813 | epot = -82.4032166770506 | etot = -33.5644506532738 +67000 ekin = 31.6420680628872 | erot = 15.9705642956741 | epot = -81.1770830093356 | etot = -33.5644506507743 +68000 ekin = 30.5061166759946 | erot = 15.8342590047122 | epot = -79.9048263284351 | etot = -33.5644506477283 +69000 ekin = 29.3793899831114 | erot = 15.678409289176 | epot = -78.6222499180454 | etot = -33.564450645758 +70000 ekin = 28.284277797061 | erot = 15.5192251789805 | epot = -77.367953618708 | etot = -33.5644506426665 +71000 ekin = 27.2428007223107 | erot = 15.3775924468402 | epot = -76.1848438089708 | etot = -33.5644506398198 +72000 ekin = 26.2738583640461 | erot = 15.2738682128153 | epot = -75.1121772142973 | etot = -33.5644506374359 +73000 ekin = 25.3929266243307 | erot = 15.225238925301 | epot = -74.1826161852592 | etot = -33.5644506356275 +74000 ekin = 24.6118800235875 | erot = 15.2440811522995 | epot = -73.4204118109363 | etot = -33.5644506350493 +75000 ekin = 23.9285421197333 | erot = 15.2937064902868 | epot = -72.7866996078847 | etot = -33.5644509978647 +76000 ekin = 23.6014258497327 | erot = 14.5530249139084 | epot = -71.7189013877706 | etot = -33.5644506241296 +77000 ekin = 24.0021186681933 | erot = 14.66725562535 | epot = -72.2338249119969 | etot = -33.5644506184536 +78000 ekin = 23.7667117018407 | erot = 14.8821032755388 | epot = -72.2132655967916 | etot = -33.5644506194121 +79000 ekin = 23.6362408803388 | erot = 15.1573231058555 | epot = -72.3580146069914 | etot = -33.5644506207971 +80000 ekin = 23.6008292998118 | erot = 15.4801164769236 | epot = -72.6453963992449 | etot = -33.5644506225096 +81000 ekin = 23.6479278988449 | erot = 15.8366782045229 | epot = -73.0490567276759 | etot = -33.5644506243081 +82000 ekin = 23.7631958527379 | erot = 16.2135577483199 | epot = -73.5412042271318 | etot = -33.564450626074 +83000 ekin = 23.9313380513044 | erot = 16.5989137528036 | epot = -74.0947024318235 | etot = -33.5644506277155 +84000 ekin = 24.1405337461447 | erot = 16.9832739889227 | epot = -74.6882583637861 | etot = -33.5644506287187 +85000 ekin = 24.3851366362422 | erot = 17.3594190811811 | epot = -75.3090063475336 | etot = -33.5644506301102 +86000 ekin = 24.6499622429148 | erot = 17.7229731863063 | epot = -75.9373860604631 | etot = -33.5644506312419 +87000 ekin = 24.9195866966142 | erot = 18.0734917202568 | epot = -76.5575290489246 | etot = -33.5644506320536 +88000 ekin = 25.1793742014108 | erot = 18.4146339772126 | epot = -77.158458811171 | etot = -33.5644506325475 +89000 ekin = 25.4156568494618 | erot = 18.7539686693896 | epot = -77.7340761514978 | etot = -33.5644506326463 +90000 ekin = 25.609684003566 | erot = 19.1040901404673 | epot = -78.2782247770974 | etot = -33.564450633064 +91000 ekin = 25.7348417969789 | erot = 19.4865010462251 | epot = -78.7857934757922 | etot = -33.5644506325881 +92000 ekin = 25.7824117490226 | erot = 19.9168308436453 | epot = -79.2636932257737 | etot = -33.5644506331059 +93000 ekin = 25.7436484203098 | erot = 20.4015276208925 | epot = -79.7096266744475 | etot = -33.5644506332451 +94000 ekin = 25.610748739912 | erot = 20.9498819611228 | epot = -80.1250813342097 | etot = -33.564450633175 +95000 ekin = 25.3788454256151 | erot = 21.5718811146967 | epot = -80.5151771730825 | etot = -33.5644506327707 +96000 ekin = 25.0476635684712 | erot = 22.2778886106733 | epot = -80.8900028110714 | etot = -33.5644506319269 +97000 ekin = 24.6228037012614 | erot = 23.0785820232949 | epot = -81.2658363557903 | etot = -33.5644506312341 +98000 ekin = 24.116365030335 | erot = 23.980262455698 | epot = -81.6610781157446 | etot = -33.5644506297116 +99000 ekin = 23.5467601995519 | erot = 24.9897227937723 | epot = -82.1009336213321 | etot = -33.5644506280079 +100000 ekin = 22.9377076830261 | erot = 26.1125444287915 | epot = -82.6147027382494 | etot = -33.5644506264317 +101000 ekin = 22.3162402354139 | erot = 27.3495277986758 | epot = -83.2302186594579 | etot = -33.5644506253682 +102000 ekin = 21.7099673799574 | erot = 28.6941289887295 | epot = -83.9685469938778 | etot = -33.5644506251909 +103000 ekin = 21.1440927333159 | erot = 30.130413105192 | epot = -84.8389564646036 | etot = -33.5644506260957 +104000 ekin = 20.6390360732686 | erot = 31.6318076720637 | epot = -85.8352943737421 | etot = -33.5644506284097 +105000 ekin = 20.2097356178038 | erot = 33.1559511277913 | epot = -86.9301373769589 | etot = -33.5644506313638 +106000 ekin = 19.8659962936248 | erot = 34.6591523175119 | epot = -88.0895992442174 | etot = -33.5644506330807 +107000 ekin = 19.6196926152683 | erot = 36.100338989929 | epot = -89.2844822415662 | etot = -33.5644506363689 +108000 ekin = 19.4737764770476 | erot = 37.4404659123052 | epot = -90.4786930287931 | etot = -33.5644506394402 +109000 ekin = 19.4257211238038 | erot = 38.6395727467607 | epot = -91.629744515762 | etot = -33.5644506451975 +110000 ekin = 19.4643317381238 | erot = 39.6495422786812 | epot = -92.6783246653831 | etot = -33.5644506485781 +111000 ekin = 19.5812097010519 | erot = 40.4340503208693 | epot = -93.5797106732657 | etot = -33.5644506513445 +112000 ekin = 19.7688752467972 | erot = 40.9641614008033 | epot = -94.2974873012517 | etot = -33.5644506536512 +113000 ekin = 20.0199352606492 | erot = 41.223561768641 | epot = -94.8079476827741 | etot = -33.5644506534839 +114000 ekin = 20.3316783135505 | erot = 41.2208106095099 | epot = -95.1169395739246 | etot = -33.5644506508641 +115000 ekin = 20.7092934859859 | erot = 40.9902193450394 | epot = -95.2639634786059 | etot = -33.5644506475807 +116000 ekin = 21.1584070130099 | erot = 40.5711692188944 | epot = -95.2940268781066 | etot = -33.5644506462023 +117000 ekin = 21.6717401642325 | erot = 40.0068194492249 | epot = -95.2430102574753 | etot = -33.5644506440179 +118000 ekin = 22.2304498749719 | erot = 39.3449170917023 | epot = -95.1398176087352 | etot = -33.5644506420609 +119000 ekin = 22.8040322747547 | erot = 38.6279078104798 | epot = -94.9963907285559 | etot = -33.5644506433214 +120000 ekin = 23.3636455910815 | erot = 37.8733163419356 | epot = -94.801412577584 | etot = -33.564450644567 +121000 ekin = 23.888334247959 | erot = 37.0853024873726 | epot = -94.5380873807864 | etot = -33.5644506454549 +122000 ekin = 24.3628295450746 | erot = 36.261752125414 | epot = -94.1890323184781 | etot = -33.5644506479895 +123000 ekin = 24.7728939422985 | erot = 35.3896441641771 | epot = -93.7269887541641 | etot = -33.5644506476884 +124000 ekin = 25.1206142173508 | erot = 34.4655545655651 | epot = -93.1506194284814 | etot = -33.5644506455655 +125000 ekin = 25.4216604350097 | erot = 33.5035163209335 | epot = -92.4896273979244 | etot = -33.5644506419812 +126000 ekin = 25.6927735129491 | erot = 32.5281184075519 | epot = -91.785342561111 | etot = -33.56445064061 +127000 ekin = 25.9460883081172 | erot = 31.5650113724827 | epot = -91.0755503181662 | etot = -33.5644506375663 +128000 ekin = 26.1993872383141 | erot = 30.6366650539223 | epot = -90.4005029275325 | etot = -33.5644506352961 +129000 ekin = 26.4652741313034 | erot = 29.7610339508673 | epot = -89.7907587151 | etot = -33.5644506329293 +130000 ekin = 26.7486727551205 | erot = 28.9506137583613 | epot = -89.2637371464484 | etot = -33.5644506329667 +131000 ekin = 27.0469092029044 | erot = 28.2034442942497 | epot = -88.8148041302872 | etot = -33.5644506331331 +132000 ekin = 27.3542874865317 | erot = 27.5160813886976 | epot = -88.4348195084739 | etot = -33.5644506332445 +133000 ekin = 27.6627378161423 | erot = 26.8888107912285 | epot = -88.115999240573 | etot = -33.5644506332022 +134000 ekin = 27.9672923181963 | erot = 26.3214524159622 | epot = -87.8531953671591 | etot = -33.5644506330005 +135000 ekin = 28.2641150379083 | erot = 25.8141340320102 | epot = -87.6426997025991 | etot = -33.5644506326806 +136000 ekin = 28.5509978141388 | erot = 25.3673179322113 | epot = -87.4827663786189 | etot = -33.5644506322688 +137000 ekin = 28.825915909221 | erot = 24.9801644637638 | epot = -87.3705310053152 | etot = -33.5644506323304 +138000 ekin = 29.0842610649339 | erot = 24.6492546073933 | epot = -87.2979663044158 | etot = -33.5644506320886 +139000 ekin = 29.3272222877258 | erot = 24.3700782380065 | epot = -87.2617511574337 | etot = -33.5644506317014 +140000 ekin = 29.5579798491516 | erot = 24.1376580585779 | epot = -87.2600885391681 | etot = -33.5644506314386 +141000 ekin = 29.7799846346249 | erot = 23.9462429930569 | epot = -87.2906782589382 | etot = -33.5644506312564 +142000 ekin = 29.9959841884915 | erot = 23.7899704636026 | epot = -87.3504052833039 | etot = -33.5644506312098 +143000 ekin = 30.2070349127784 | erot = 23.6632996950641 | epot = -87.4347852391688 | etot = -33.5644506313262 +144000 ekin = 30.4118840029093 | erot = 23.5613798569338 | epot = -87.5377144914396 | etot = -33.5644506315964 +145000 ekin = 30.6068456872279 | erot = 23.4803656669067 | epot = -87.6516619861204 | etot = -33.5644506319858 +146000 ekin = 30.7861230778205 | erot = 23.4176420010718 | epot = -87.7682157113363 | etot = -33.564450632444 +147000 ekin = 30.9424364770385 | erot = 23.3719366394227 | epot = -87.8788237493778 | etot = -33.5644506329166 +148000 ekin = 31.0677916134912 | erot = 23.3433216080134 | epot = -87.9755638548586 | etot = -33.564450633354 +149000 ekin = 31.1542520331539 | erot = 23.3331254537123 | epot = -88.0518281205811 | etot = -33.5644506337149 +150000 ekin = 31.1946418128177 | erot = 23.3437996409507 | epot = -88.1028920877325 | etot = -33.5644506339642 +151000 ekin = 31.1838063839322 | erot = 23.3785936220168 | epot = -88.1268506397958 | etot = -33.5644506338469 +152000 ekin = 31.1202290278299 | erot = 23.4412183836703 | epot = -88.125898045246 | etot = -33.5644506337458 +153000 ekin = 31.0032553217637 | erot = 23.5372189789008 | epot = -88.1049249338467 | etot = -33.5644506331823 +154000 ekin = 30.8354559406746 | erot = 23.6729952126947 | epot = -88.072901786295 | etot = -33.5644506329257 +155000 ekin = 30.6186135870526 | erot = 23.8551009557647 | epot = -88.0381651751689 | etot = -33.5644506323515 +156000 ekin = 30.3571457582588 | erot = 24.0914721103742 | epot = -88.0130685002276 | etot = -33.5644506315946 +157000 ekin = 30.0574108500346 | erot = 24.3907046676056 | epot = -88.0125661484805 | etot = -33.5644506308403 +158000 ekin = 29.725675692331 | erot = 24.7625567196346 | epot = -88.0526830421764 | etot = -33.5644506302108 +159000 ekin = 29.3667041507893 | erot = 25.2124449846207 | epot = -88.1435997656297 | etot = -33.5644506302196 +160000 ekin = 28.9829375848235 | erot = 25.7406189361246 | epot = -88.2880071520098 | etot = -33.5644506310616 +161000 ekin = 28.5708031098605 | erot = 26.3449808633556 | epot = -88.4802346049489 | etot = -33.5644506317328 +162000 ekin = 28.1278607476035 | erot = 27.0188065006218 | epot = -88.7111178809852 | etot = -33.5644506327599 +163000 ekin = 27.6515523776407 | erot = 27.7508923428456 | epot = -88.9668953542076 | etot = -33.5644506337213 +164000 ekin = 27.1398166575402 | erot = 28.5265897115496 | epot = -89.2308570046128 | etot = -33.5644506355231 +165000 ekin = 26.5901801294065 | erot = 29.3236809534458 | epot = -89.478311720126 | etot = -33.5644506372737 +166000 ekin = 26.0027550423919 | erot = 30.1148491025849 | epot = -89.6820547838262 | etot = -33.5644506388494 +167000 ekin = 25.3815734826352 | erot = 30.8714146428653 | epot = -89.8174387656332 | etot = -33.5644506401327 +168000 ekin = 24.7338280126162 | erot = 31.5656853660149 | epot = -89.8639640196475 | etot = -33.5644506410165 +169000 ekin = 24.0691061638267 | erot = 32.1733410341194 | epot = -89.8068978394102 | etot = -33.5644506414641 +170000 ekin = 23.3986380903836 | erot = 32.6761770397884 | epot = -89.6392657713668 | etot = -33.5644506411948 +171000 ekin = 22.7350947047584 | erot = 33.0649339609198 | epot = -89.3644793058835 | etot = -33.5644506402053 +172000 ekin = 22.0927595064379 | erot = 33.3397459263013 | epot = -88.9969560711893 | etot = -33.5644506384501 +173000 ekin = 21.4881436133187 | erot = 33.5098602953101 | epot = -88.5624545444277 | etot = -33.5644506357989 +174000 ekin = 20.9424106184102 | erot = 33.5950638981363 | epot = -88.1019251458272 | etot = -33.5644506292807 +175000 ekin = 20.4887725385275 | erot = 33.6332952588425 | epot = -87.6865184248803 | etot = -33.5644506275103 +176000 ekin = 20.1459992745671 | erot = 33.6413286939806 | epot = -87.3517785947221 | etot = -33.5644506261744 +177000 ekin = 19.9273952403454 | erot = 33.6264319072445 | epot = -87.1182777732156 | etot = -33.5644506256257 +178000 ekin = 19.84052681153 | erot = 33.5862782738547 | epot = -86.9912557125122 | etot = -33.5644506271275 +179000 ekin = 19.8828425829422 | erot = 33.5043404166422 | epot = -86.9516336276486 | etot = -33.5644506280643 +180000 ekin = 20.0524881206256 | erot = 33.3671042345402 | epot = -86.9840429849155 | etot = -33.5644506297498 +181000 ekin = 20.3414841297343 | erot = 33.1581782006442 | epot = -87.0641129622508 | etot = -33.5644506318723 +182000 ekin = 20.7352057198233 | erot = 32.8612622822509 | epot = -87.1609186361483 | etot = -33.5644506340741 +183000 ekin = 21.2137106223656 | erot = 32.4647477949401 | epot = -87.2429090532129 | etot = -33.5644506359073 +184000 ekin = 21.753758772068 | erot = 31.9655803613331 | epot = -87.2837897705988 | etot = -33.5644506371977 +185000 ekin = 22.3286746031905 | erot = 31.370802203917 | epot = -87.2639274448021 | etot = -33.5644506376946 +186000 ekin = 22.9115100132914 | erot = 30.6990331536457 | epot = -87.1749938042645 | etot = -33.5644506373275 +187000 ekin = 23.4775030152646 | erot = 29.9792070479746 | epot = -87.0211606994591 | etot = -33.5644506362199 +188000 ekin = 24.0059463479979 | erot = 29.2469949106376 | epot = -86.8173918933481 | etot = -33.5644506347127 +189000 ekin = 24.4809955944256 | erot = 28.5392131436686 | epot = -86.5846593713985 | etot = -33.5644506333043 +190000 ekin = 24.8911658073154 | erot = 27.8871249849478 | epot = -86.3427414248055 | etot = -33.5644506325423 +191000 ekin = 25.2275609419593 | erot = 27.3101259966561 | epot = -86.1021375715933 | etot = -33.5644506329779 +192000 ekin = 25.4831011426815 | erot = 26.8121375634353 | epot = -85.8596893403699 | etot = -33.564450634253 +193000 ekin = 25.2930335715005 | erot = 26.6410891958414 | epot = -85.4985734034485 | etot = -33.5644506361066 +194000 ekin = 25.0352601614032 | erot = 26.6525265483622 | epot = -85.2522373921937 | etot = -33.5644506824282 +195000 ekin = 25.0363508840855 | erot = 26.2378500699517 | epot = -84.8386516236489 | etot = -33.5644506696116 +196000 ekin = 24.9648942549692 | erot = 25.78683024187 | epot = -84.3161751669041 | etot = -33.5644506700649 +197000 ekin = 24.820085073243 | erot = 25.3002719383723 | epot = -83.684807680623 | etot = -33.5644506690076 +198000 ekin = 24.617288458851 | erot = 24.7762496503728 | epot = -82.9579887758224 | etot = -33.5644506665986 +199000 ekin = 24.377048383026 | erot = 24.2259949153754 | epot = -82.1674939619447 | etot = -33.5644506635433 +200000 ekin = 24.1224360020296 | erot = 23.6691820640811 | epot = -81.3560687261525 | etot = -33.5644506600419 +201000 ekin = 23.8775516468454 | erot = 23.1291743985682 | epot = -80.5711767022417 | etot = -33.5644506568281 +202000 ekin = 23.6646103059715 | erot = 22.6276096876224 | epot = -79.8566706478819 | etot = -33.5644506542881 +203000 ekin = 23.5017139925529 | erot = 22.1809863327317 | epot = -79.2471509779019 | etot = -33.5644506526173 +204000 ekin = 23.4012931943585 | erot = 21.7992926193315 | epot = -78.7650364652111 | etot = -33.5644506515211 +205000 ekin = 23.3698442687714 | erot = 21.4883950765849 | epot = -78.4226899967129 | etot = -33.5644506513567 +206000 ekin = 23.4080277663789 | erot = 21.2503388252137 | epot = -78.2228172433636 | etot = -33.5644506517709 +207000 ekin = 23.510672424487 | erot = 21.0828853352428 | epot = -78.1580084122739 | etot = -33.564450652544 +208000 ekin = 23.6683534180495 | erot = 20.982792192542 | epot = -78.2155962640683 | etot = -33.5644506534769 +209000 ekin = 23.8319531636201 | erot = 20.8686960092813 | epot = -78.2650998050279 | etot = -33.5644506321265 +210000 ekin = 24.1634900876329 | erot = 20.8246815259854 | epot = -78.5526222834702 | etot = -33.5644506698519 +211000 ekin = 24.4545474928994 | erot = 20.8320949387436 | epot = -78.851093093408 | etot = -33.564450661765 +212000 ekin = 24.7210588846791 | erot = 20.8889178093565 | epot = -79.1744273565292 | etot = -33.5644506624935 +213000 ekin = 24.9762555918523 | erot = 20.9956570670851 | epot = -79.5363633251146 | etot = -33.5644506661772 +214000 ekin = 25.205483004635 | erot = 21.1345527593194 | epot = -79.904486430984 | etot = -33.5644506670296 +215000 ekin = 25.4055444850383 | erot = 21.2948000239929 | epot = -80.2647951765804 | etot = -33.5644506675491 +216000 ekin = 25.5773395549964 | erot = 21.4659469017795 | epot = -80.6077371248515 | etot = -33.5644506680756 +217000 ekin = 25.7224226233962 | erot = 21.6383314527683 | epot = -80.925204744665 | etot = -33.5644506685004 +218000 ekin = 25.8456307141035 | erot = 21.7996006617643 | epot = -81.2096820449061 | etot = -33.5644506690382 +219000 ekin = 25.952452354154 | erot = 21.9358336225146 | epot = -81.4527366463123 | etot = -33.5644506696437 +220000 ekin = 26.0480501371105 | erot = 22.0331400323315 | epot = -81.6456408394103 | etot = -33.5644506699683 +221000 ekin = 26.1377559920962 | erot = 22.0801399062532 | epot = -81.7823465685503 | etot = -33.5644506702008 +222000 ekin = 26.2262421156876 | erot = 22.0692633440645 | epot = -81.8599561297652 | etot = -33.5644506700131 +223000 ekin = 26.3184403630104 | erot = 21.9982474658179 | epot = -81.8811384982303 | etot = -33.564450669402 +224000 ekin = 26.4171271373366 | erot = 21.8710288815827 | epot = -81.8526066880995 | etot = -33.5644506691801 +225000 ekin = 26.5225389104573 | erot = 21.6965423523224 | epot = -81.7835319309186 | etot = -33.5644506681389 +226000 ekin = 26.7157923548661 | erot = 21.3119214437974 | epot = -81.5921644821821 | etot = -33.5644506835186 +227000 ekin = 27.2484396437667 | erot = 20.6374955150002 | epot = -81.4503858460625 | etot = -33.5644506872956 +228000 ekin = 27.5078528971351 | erot = 20.2748179574298 | epot = -81.3471215226841 | etot = -33.5644506681192 +229000 ekin = 27.631283055081 | erot = 19.9858964954828 | epot = -81.1816302175522 | etot = -33.5644506669884 +230000 ekin = 27.7676058404106 | erot = 19.7189438600699 | epot = -81.0510003675314 | etot = -33.5644506670509 +231000 ekin = 27.917189899564 | erot = 19.4851196432342 | epot = -80.9667602108556 | etot = -33.5644506680573 +232000 ekin = 28.075807909483 | erot = 19.2892055600532 | epot = -80.9294641380291 | etot = -33.5644506684929 +233000 ekin = 28.2354888581566 | erot = 19.1284398309955 | epot = -80.9283793559269 | etot = -33.5644506667748 +234000 ekin = 28.3953039485291 | erot = 19.0132859353528 | epot = -80.973040551359 | etot = -33.564450667477 +235000 ekin = 28.5569493494324 | erot = 18.9585387746561 | epot = -81.0799387921139 | etot = -33.5644506680254 +236000 ekin = 28.7166448189416 | erot = 18.9671002034007 | epot = -81.2481956904871 | etot = -33.5644506681447 +237000 ekin = 28.872502381955 | erot = 19.0433381874402 | epot = -81.4802912373653 | etot = -33.5644506679701 +238000 ekin = 29.0257746255756 | erot = 19.1916941122086 | epot = -81.7819194053224 | etot = -33.5644506675381 +239000 ekin = 29.1795842186668 | erot = 19.4168064167523 | epot = -82.1608413028715 | etot = -33.5644506674523 +240000 ekin = 29.3337146101792 | erot = 19.7090725309346 | epot = -82.6072378097604 | etot = -33.5644506686467 +241000 ekin = 29.4868078966917 | erot = 20.0596352267871 | epot = -83.1108937927889 | etot = -33.5644506693101 +242000 ekin = 29.6351003169272 | erot = 20.4605457842645 | epot = -83.6600967716849 | etot = -33.5644506704932 +243000 ekin = 29.8921802425096 | erot = 20.6958964400126 | epot = -84.1525273495103 | etot = -33.564450666988 +244000 ekin = 30.2594419587612 | erot = 20.9649617308285 | epot = -84.788854393917 | etot = -33.5644507043273 +245000 ekin = 30.3074620328552 | erot = 21.3089995007004 | epot = -85.1809122847552 | etot = -33.5644507511996 +246000 ekin = 30.6998172933386 | erot = 21.0861202554748 | epot = -85.3503880690327 | etot = -33.5644505202193 +247000 ekin = 31.265212405902 | erot = 21.7433599271637 | epot = -86.5730230769931 | etot = -33.5644507439274 +248000 ekin = 31.2039013197071 | erot = 22.3578318777868 | epot = -87.1261839419724 | etot = -33.5644507444785 +249000 ekin = 31.0628965882674 | erot = 22.9361503364564 | epot = -87.563497668308 | etot = -33.5644507435842 +250000 ekin = 30.8544219835531 | erot = 23.4738999845616 | epot = -87.8927727106375 | etot = -33.5644507425228 +251000 ekin = 30.5979929542296 | erot = 23.9732495372637 | epot = -88.1356932312788 | etot = -33.5644507397854 +252000 ekin = 30.3186084933056 | erot = 24.4470234326924 | epot = -88.3300826628224 | etot = -33.5644507368245 +253000 ekin = 30.041632868323 | erot = 24.9117142614227 | epot = -88.5177978639943 | etot = -33.5644507342486 +254000 ekin = 29.6651322242815 | erot = 25.3352238224839 | epot = -88.5648072260565 | etot = -33.5644511792912 +255000 ekin = 27.9972596305184 | erot = 25.343644566417 | epot = -86.9053550134241 | etot = -33.5644508164887 +256000 ekin = 27.4480536506913 | erot = 26.2038023386853 | epot = -87.216306790649 | etot = -33.5644508012725 +257000 ekin = 28.5107044680624 | erot = 27.5793602337782 | epot = -89.6545158780358 | etot = -33.5644511761952 +258000 ekin = 28.9485040029259 | erot = 27.9141399630899 | epot = -90.4270947739431 | etot = -33.5644508079274 +259000 ekin = 29.1923898091059 | erot = 28.2760336628035 | epot = -91.0328742825817 | etot = -33.5644508106723 +260000 ekin = 29.442065950707 | erot = 28.6795119902558 | epot = -91.6860287570451 | etot = -33.5644508160824 +261000 ekin = 29.6845039883856 | erot = 29.1068404636931 | epot = -92.3557952701953 | etot = -33.5644508181166 +262000 ekin = 29.8834680797666 | erot = 29.5461970802723 | epot = -92.9941159814128 | etot = -33.5644508213739 +263000 ekin = 30.015935190767 | erot = 29.964909738063 | epot = -93.545295753821 | etot = -33.5644508249909 +264000 ekin = 30.0524877647281 | erot = 30.3384906869061 | epot = -93.9554292801698 | etot = -33.5644508285355 +265000 ekin = 29.9659450397407 | erot = 30.6431999052832 | epot = -94.1735957766809 | etot = -33.564450831657 +266000 ekin = 29.7355380957518 | erot = 30.8554934502802 | epot = -94.1554823800682 | etot = -33.5644508340362 +267000 ekin = 29.350217253177 | erot = 30.9531552650149 | epot = -93.8678233536528 | etot = -33.564450835461 +268000 ekin = 28.8109215600445 | erot = 30.9159121160384 | epot = -93.2912845119314 | etot = -33.5644508358484 +269000 ekin = 28.131229902636 | erot = 30.7258800106364 | epot = -92.4215607498827 | etot = -33.5644508366102 +270000 ekin = 27.3365120331628 | erot = 30.3685462542785 | epot = -91.26950914197 | etot = -33.5644508545286 +271000 ekin = 26.4621552466787 | erot = 29.8348321072734 | epot = -89.8614382055512 | etot = -33.5644508515991 +272000 ekin = 25.5514537841055 | erot = 29.123871510934 | epot = -88.2397761425329 | etot = -33.5644508474934 +273000 ekin = 24.6528090193024 | erot = 28.2453291639207 | epot = -86.4625890256565 | etot = -33.5644508424334 +274000 ekin = 23.8212346502742 | erot = 27.2200000603037 | epot = -84.6056855414942 | etot = -33.5644508309163 +275000 ekin = 22.9729777889705 | erot = 26.0804823635512 | epot = -82.6179111121121 | etot = -33.5644509595905 +276000 ekin = 22.0549791971374 | erot = 24.8883860441513 | epot = -80.5078160553758 | etot = -33.5644508140871 +277000 ekin = 22.291845448694 | erot = 23.6844629884807 | epot = -79.540759443928 | etot = -33.5644510067533 +278000 ekin = 22.2933944834771 | erot = 22.3796695906392 | epot = -78.2375149019929 | etot = -33.5644508278766 +279000 ekin = 22.3659748250016 | erot = 21.1183819743967 | epot = -77.0488076287097 | etot = -33.5644508293114 +280000 ekin = 22.5183002078625 | erot = 19.9334324614308 | epot = -76.0161834966431 | etot = -33.5644508273498 +281000 ekin = 22.7529481191411 | erot = 18.8478601493348 | epot = -75.1652590940351 | etot = -33.5644508255591 +282000 ekin = 23.0795879184867 | erot = 17.8776966475211 | epot = -74.5217353872447 | etot = -33.564450821237 +283000 ekin = 23.5210121271307 | erot = 17.0345324476566 | epot = -74.1199953957228 | etot = -33.5644508209355 +284000 ekin = 24.07992475589 | erot = 16.3233784658841 | epot = -73.9677540517476 | etot = -33.5644508299736 +285000 ekin = 24.7785446246423 | erot = 15.7478244913642 | epot = -74.0908199422233 | etot = -33.5644508262167 +286000 ekin = 25.636838734536 | erot = 15.3047487827835 | epot = -74.5060383422483 | etot = -33.5644508249288 +287000 ekin = 26.6214548224706 | erot = 14.9922504829288 | epot = -75.1781561308958 | etot = -33.5644508254964 +288000 ekin = 27.7267158888572 | erot = 14.8012865017013 | epot = -76.0924532218297 | etot = -33.5644508312711 +289000 ekin = 28.8920167227279 | erot = 14.7169892845691 | epot = -77.1734568439386 | etot = -33.5644508366416 +290000 ekin = 30.0553666648387 | erot = 14.7251675417572 | epot = -78.3449850482589 | etot = -33.5644508416631 +291000 ekin = 31.1595769632387 | erot = 14.811929120259 | epot = -79.5359569290839 | etot = -33.5644508455862 +292000 ekin = 32.1608216689813 | erot = 14.9640713088845 | epot = -80.6893438261509 | etot = -33.564450848285 +293000 ekin = 33.0319319380177 | erot = 15.168173905447 | epot = -81.7645566935966 | etot = -33.5644508501319 +294000 ekin = 33.7599421346976 | erot = 15.4088106779812 | epot = -82.7332036642767 | etot = -33.5644508515979 +295000 ekin = 34.3413485939712 | erot = 15.667394334235 | epot = -83.5731937811218 | etot = -33.5644508529156 +296000 ekin = 34.7782829446776 | erot = 15.9229210434175 | epot = -84.26565484209 | etot = -33.5644508539949 +297000 ekin = 35.0767101392392 | erot = 16.1546669536439 | epot = -84.7958279474754 | etot = -33.5644508545923 +298000 ekin = 35.2457989813493 | erot = 16.3457320030339 | epot = -85.1559818389166 | etot = -33.5644508545334 +299000 ekin = 35.2970066855207 | erot = 16.4859983979522 | epot = -85.347455937312 | etot = -33.564450853839 +300000 ekin = 35.2422237261662 | erot = 16.5735941681655 | epot = -85.3802687470049 | etot = -33.5644508526733 +301000 ekin = 35.0916597610801 | erot = 16.6147820199824 | epot = -85.2708926322694 | etot = -33.5644508512069 +302000 ekin = 34.8528128910573 | erot = 16.6227287108408 | epot = -85.0399924514116 | etot = -33.5644508495135 +303000 ekin = 34.5312597670619 | erot = 16.6156181966414 | epot = -84.7113288113064 | etot = -33.5644508476031 +304000 ekin = 34.1313674341479 | erot = 16.6227567332271 | epot = -84.3185750111593 | etot = -33.5644508437843 +305000 ekin = 33.6571822643538 | erot = 16.6720234605616 | epot = -83.8936565670797 | etot = -33.5644508421643 +306000 ekin = 33.1151986332185 | erot = 16.7769746117161 | epot = -83.4566240858681 | etot = -33.5644508409335 +307000 ekin = 32.5134330702932 | erot = 16.9437629167783 | epot = -83.02164682739 | etot = -33.5644508403184 +308000 ekin = 31.8601474906921 | erot = 17.1694637372502 | epot = -82.5940620683754 | etot = -33.564450840433 +309000 ekin = 31.1628016434689 | erot = 17.4420089824522 | epot = -82.169261466886 | etot = -33.564450840965 +310000 ekin = 30.4284939703374 | erot = 17.7430091431839 | epot = -81.7359539560138 | etot = -33.5644508424925 +311000 ekin = 29.6636970637345 | erot = 18.0450727084457 | epot = -81.2732206157263 | etot = -33.5644508435461 +312000 ekin = 28.8763119838581 | erot = 18.3211026916569 | epot = -80.7618655199121 | etot = -33.5644508443971 +313000 ekin = 28.0757317032389 | erot = 18.5482322978723 | epot = -80.18841484566 | etot = -33.5644508445488 +314000 ekin = 27.2754576015478 | erot = 18.7102692133214 | epot = -79.5501776586848 | etot = -33.5644508438156 +315000 ekin = 26.492751287582 | erot = 18.8002978243514 | epot = -78.8574999542526 | etot = -33.5644508423192 +316000 ekin = 25.7476825207451 | erot = 18.8201859998617 | epot = -78.1323193609057 | etot = -33.5644508402989 +317000 ekin = 25.061490505917 | erot = 18.7788964667389 | epot = -77.4048378106934 | etot = -33.5644508380374 +318000 ekin = 24.4546904069621 | erot = 18.6903703700711 | epot = -76.70951161281 | etot = -33.5644508357768 +319000 ekin = 23.9454326767099 | erot = 18.5716676910327 | epot = -76.0815512014053 | etot = -33.5644508336627 +320000 ekin = 23.5484361619436 | erot = 18.4417359442066 | epot = -75.5546229378898 | etot = -33.5644508317396 +321000 ekin = 23.2745454667293 | erot = 18.3209670206422 | epot = -75.1599633173638 | etot = -33.5644508299923 +322000 ekin = 23.1307065451601 | erot = 18.2311244117378 | epot = -74.9262817853413 | etot = -33.5644508284434 +323000 ekin = 23.1199305196705 | erot = 18.1948729379475 | epot = -74.8792542848651 | etot = -33.5644508272471 +324000 ekin = 23.2402241372721 | erot = 18.2346442881315 | epot = -75.0393192521543 | etot = -33.5644508267507 +325000 ekin = 23.4710021373605 | erot = 18.3668956955574 | epot = -75.4023486642627 | etot = -33.5644508313448 +326000 ekin = 23.7795455091373 | erot = 18.5932769387736 | epot = -75.9372732824513 | etot = -33.5644508345405 +327000 ekin = 24.1343713309104 | erot = 18.9009306660405 | epot = -76.5997528364855 | etot = -33.5644508395347 +328000 ekin = 24.4953646019651 | erot = 19.2611055951325 | epot = -77.3209210429526 | etot = -33.564450845855 +329000 ekin = 24.8184483225885 | erot = 19.6309716495633 | epot = -78.0138708245784 | etot = -33.5644508524265 +330000 ekin = 25.064815357625 | erot = 19.9600875040515 | epot = -78.5893537191764 | etot = -33.5644508574999 +331000 ekin = 25.210138372085 | erot = 20.2008919381964 | epot = -78.9754811706065 | etot = -33.5644508603252 +332000 ekin = 25.2457706637465 | erot = 20.3248269292201 | epot = -79.1350484525863 | etot = -33.5644508596197 +333000 ekin = 25.1861890028038 | erot = 20.3296166390246 | epot = -79.0802564973891 | etot = -33.5644508555607 +334000 ekin = 25.0662190978875 | erot = 20.2399843242263 | epot = -78.8706542713047 | etot = -33.5644508491909 +335000 ekin = 24.9333683334916 | erot = 20.10098162188 | epot = -78.5988007973609 | etot = -33.5644508419894 +336000 ekin = 24.838111457398 | erot = 19.9670256543986 | epot = -78.3695879471494 | etot = -33.5644508353528 +337000 ekin = 24.8247545149941 | erot = 19.8908557634947 | epot = -78.2800611092981 | etot = -33.5644508308092 +338000 ekin = 24.9246805340852 | erot = 19.9088859975653 | epot = -78.3980173596517 | etot = -33.5644508280012 +339000 ekin = 25.1522743468773 | erot = 20.043365846553 | epot = -78.7600910207995 | etot = -33.5644508273693 +340000 ekin = 25.5040328013693 | erot = 20.306324357249 | epot = -79.3748079873049 | etot = -33.5644508286866 +341000 ekin = 25.9593882031618 | erot = 20.6972938179444 | epot = -80.2211328525995 | etot = -33.5644508314932 +342000 ekin = 26.4842114254738 | erot = 21.2060406180888 | epot = -81.2547028788679 | etot = -33.5644508353053 +343000 ekin = 27.0356929912357 | erot = 21.815327972342 | epot = -82.4154718031651 | etot = -33.5644508395875 +344000 ekin = 27.5676973344761 | erot = 22.5033872894512 | epot = -83.6355354677601 | etot = -33.5644508438328 +345000 ekin = 28.0359749646807 | erot = 23.2463366467675 | epot = -84.8467624590903 | etot = -33.5644508476421 +346000 ekin = 28.4026013552871 | erot = 24.0201112992161 | epot = -85.9871635052192 | etot = -33.564450850716 +347000 ekin = 28.6398915194528 | erot = 24.8020103746231 | epot = -87.0063527467572 | etot = -33.5644508526813 +348000 ekin = 28.7326075377482 | erot = 25.5714490942921 | epot = -87.8685074860267 | etot = -33.5644508539863 +349000 ekin = 28.6752584344036 | erot = 26.3100180841384 | epot = -88.549727373061 | etot = -33.564450854519 +350000 ekin = 28.4730637357079 | erot = 27.0009502159031 | epot = -89.038464806185 | etot = -33.564450854574 +351000 ekin = 28.1395378484453 | erot = 27.6270646736909 | epot = -89.3310533767997 | etot = -33.5644508546635 +352000 ekin = 27.692958073856 | erot = 28.1676652362281 | epot = -89.4250741653402 | etot = -33.5644508552561 +353000 ekin = 27.1526950366525 | erot = 28.5958100264823 | epot = -89.3129559196985 | etot = -33.5644508565636 +354000 ekin = 26.5365141387121 | erot = 28.8781341171817 | epot = -88.9790991141991 | etot = -33.5644508583052 +355000 ekin = 25.8598799836129 | erot = 28.9793031096872 | epot = -88.4036339528938 | etot = -33.5644508595937 +356000 ekin = 25.1375717946229 | erot = 28.8722956885124 | epot = -87.5743183424417 | etot = -33.5644508593064 +357000 ekin = 24.3868741548633 | erot = 28.5495289601074 | epot = -86.5008539716514 | etot = -33.5644508566807 +358000 ekin = 23.6300778926751 | erot = 28.0297879776407 | epot = -85.2243167221727 | etot = -33.5644508518569 +359000 ekin = 22.8939201469052 | erot = 27.355677035979 | epot = -83.8140480288444 | etot = -33.5644508459602 +360000 ekin = 22.206578007299 | erot = 26.5834479666855 | epot = -82.3544768140201 | etot = -33.5644508400356 +361000 ekin = 21.5986345635157 | erot = 25.7744654426823 | epot = -80.9375508370781 | etot = -33.5644508308802 +362000 ekin = 21.1083260621075 | erot = 24.989507840829 | epot = -79.6622847317925 | etot = -33.564450828856 +363000 ekin = 20.7375100619836 | erot = 24.2576398932737 | epot = -78.5596007834521 | etot = -33.5644508281948 +364000 ekin = 20.476003367975 | erot = 23.5946470163905 | epot = -77.635101212758 | etot = -33.5644508283926 +365000 ekin = 20.3079089893725 | erot = 23.009513896542 | epot = -76.8818737148766 | etot = -33.5644508289621 +366000 ekin = 20.2147979335995 | erot = 22.508371935773 | epot = -76.2876206988782 | etot = -33.5644508295058 +367000 ekin = 20.1786185360397 | erot = 22.0973297018217 | epot = -75.8403990676851 | etot = -33.5644508298237 +368000 ekin = 20.1837486799222 | erot = 21.7835270635243 | epot = -75.5317265733032 | etot = -33.5644508298567 +369000 ekin = 20.2182310118282 | erot = 21.574738818764 | epot = -75.3574206602716 | etot = -33.5644508296795 +370000 ekin = 20.2742556079065 | erot = 21.4781104693876 | epot = -75.3168169068296 | etot = -33.5644508295354 +371000 ekin = 20.3477066126427 | erot = 21.4982876398118 | epot = -75.4104450815928 | etot = -33.5644508291383 +372000 ekin = 20.4391769085492 | erot = 21.6370751258624 | epot = -75.6407028633193 | etot = -33.5644508289077 +373000 ekin = 20.5523906693865 | erot = 21.8921389377599 | epot = -76.0089804360328 | etot = -33.5644508288864 +374000 ekin = 20.6947607298497 | erot = 22.2561865203504 | epot = -76.5153980788613 | etot = -33.5644508286612 +375000 ekin = 20.8734352289465 | erot = 22.7176361068345 | epot = -77.1555221652783 | etot = -33.5644508294973 +376000 ekin = 21.089493504449 | erot = 23.2620769848747 | epot = -77.9160213199094 | etot = -33.5644508305857 +377000 ekin = 21.3446674636834 | erot = 23.8720082855239 | epot = -78.7811265807323 | etot = -33.5644508315251 +378000 ekin = 21.64248542288 | erot = 24.5275644040167 | epot = -79.7345006597438 | etot = -33.5644508328471 +379000 ekin = 21.9906215820674 | erot = 25.2058289791334 | epot = -80.760901395464 | etot = -33.5644508342632 +380000 ekin = 22.3975872844685 | erot = 25.8799316875408 | epot = -81.8419698098752 | etot = -33.5644508378659 +381000 ekin = 22.8474625363943 | erot = 26.5196756829191 | epot = -82.9315890607488 | etot = -33.5644508414354 +382000 ekin = 23.3214968284424 | erot = 27.0935868814443 | epot = -83.9795345552253 | etot = -33.5644508453386 +383000 ekin = 23.7989486472446 | erot = 27.5682880226977 | epot = -84.9316875190629 | etot = -33.5644508491206 +384000 ekin = 24.2602946690265 | erot = 27.9101784190738 | epot = -85.7349239404018 | etot = -33.5644508523015 +385000 ekin = 24.6909701694311 | erot = 28.0892515731128 | epot = -86.3446725966466 | etot = -33.5644508541027 +386000 ekin = 25.0758089633983 | erot = 28.0812872789257 | epot = -86.7215471012156 | etot = -33.5644508588916 +387000 ekin = 25.3886917944075 | erot = 27.8683599140167 | epot = -86.8215025662873 | etot = -33.5644508578631 +388000 ekin = 25.6321888108903 | erot = 27.4567876604955 | epot = -86.6534273266304 | etot = -33.5644508552446 +389000 ekin = 25.8173007945516 | erot = 26.8690369422729 | epot = -86.2507885889323 | etot = -33.5644508521078 +390000 ekin = 25.9562629244357 | erot = 26.1386991559259 | epot = -85.6594129285287 | etot = -33.5644508481671 +391000 ekin = 26.0625510048269 | erot = 25.3050096521924 | epot = -84.9320115015289 | etot = -33.5644508445096 +392000 ekin = 26.1477279258622 | erot = 24.4077754077168 | epot = -84.1199541750021 | etot = -33.5644508414231 +393000 ekin = 26.2207009126332 | erot = 23.4862823971765 | epot = -83.2714341487272 | etot = -33.5644508389175 +394000 ekin = 26.2880235523287 | erot = 22.5776047859249 | epot = -82.4300791763575 | etot = -33.5644508381039 +395000 ekin = 26.3461327830984 | erot = 21.6992206106144 | epot = -81.6098042311068 | etot = -33.564450837394 +396000 ekin = 26.3925769143903 | erot = 20.8648963380663 | epot = -80.8219240890407 | etot = -33.5644508365841 +397000 ekin = 26.428035758933 | erot = 20.0875980485209 | epot = -80.0800846430096 | etot = -33.5644508355556 +398000 ekin = 26.456826416021 | erot = 19.3805747697538 | epot = -79.4018520200386 | etot = -33.5644508342638 +399000 ekin = 26.486391084066 | erot = 18.7576183807505 | epot = -78.8084602983018 | etot = -33.5644508334853 +400000 ekin = 26.5240355653678 | erot = 18.2309165845048 | epot = -78.3194029820227 | etot = -33.5644508321501 +401000 ekin = 26.5785515874793 | erot = 17.8133011772033 | epot = -77.9563035960443 | etot = -33.5644508313617 +402000 ekin = 26.6553316875252 | erot = 17.514632436928 | epot = -77.734414956193 | etot = -33.5644508317398 +403000 ekin = 26.7508441445099 | erot = 17.3369800813554 | epot = -77.652275059838 | etot = -33.5644508339727 +404000 ekin = 26.847889984788 | erot = 17.2703664407998 | epot = -77.6827072638883 | etot = -33.5644508383005 +405000 ekin = 26.913648151536 | erot = 17.2906409832311 | epot = -77.7687399796104 | etot = -33.5644508448433 +406000 ekin = 26.902674398225 | erot = 17.3519919760325 | epot = -77.8191172252429 | etot = -33.5644508509854 +407000 ekin = 26.7697793194821 | erot = 17.4151352557073 | epot = -77.7493654299019 | etot = -33.5644508547125 +408000 ekin = 26.4852107134516 | erot = 17.4599310842078 | epot = -77.5095926523416 | etot = -33.5644508546822 +409000 ekin = 26.0447937750069 | erot = 17.489715636437 | epot = -77.0989602629569 | etot = -33.5644508515129 +410000 ekin = 25.4686689668068 | erot = 17.525308599665 | epot = -76.5584284134685 | etot = -33.5644508469967 +411000 ekin = 24.7901856107123 | erot = 17.5925678630378 | epot = -75.9472043167211 | etot = -33.5644508429709 +412000 ekin = 24.0429450725907 | erot = 17.7112262982761 | epot = -75.3186222112118 | etot = -33.5644508403449 +413000 ekin = 23.2530709445256 | erot = 17.8904894596477 | epot = -74.7080112432066 | etot = -33.5644508390334 +414000 ekin = 22.4380957573478 | erot = 18.1309089877695 | epot = -74.1334555836572 | etot = -33.5644508385398 +415000 ekin = 21.6095002976116 | erot = 18.4284521142751 | epot = -73.602403250255 | etot = -33.5644508383683 +416000 ekin = 20.7759703157875 | erot = 18.7780315269414 | epot = -73.1184526809263 | etot = -33.5644508381974 +417000 ekin = 19.9459219947443 | erot = 19.1754390641456 | epot = -72.6858118967654 | etot = -33.5644508378755 +418000 ekin = 19.1290603146812 | erot = 19.6178812354861 | epot = -72.3113923875162 | etot = -33.5644508373488 +419000 ekin = 18.337241174772 | erot = 20.1037315119174 | epot = -72.0054235233031 | etot = -33.5644508366137 +420000 ekin = 17.5848708568132 | erot = 20.6319495840779 | epot = -71.7812712766011 | etot = -33.56445083571 +421000 ekin = 16.8888669767983 | erot = 21.2012508779721 | epot = -71.654568689522 | etot = -33.5644508347516 +422000 ekin = 16.2680311854784 | erot = 21.8088345390476 | epot = -71.6413165584825 | etot = -33.5644508339565 +423000 ekin = 15.7416423467535 | erot = 22.4484657014465 | epot = -71.7545588818543 | etot = -33.5644508336543 +424000 ekin = 15.3271568811325 | erot = 23.1079611162026 | epot = -71.9995688315969 | etot = -33.5644508342617 +425000 ekin = 15.0370245443348 | erot = 23.7664993128454 | epot = -72.3679746933972 | etot = -33.564450836217 +426000 ekin = 14.8748792453187 | erot = 24.3924933231442 | epot = -72.8318234082976 | etot = -33.5644508398346 +427000 ekin = 14.832039809902 | erot = 24.9432466995696 | epot = -73.3397373544821 | etot = -33.5644508450105 +428000 ekin = 14.8863924965724 | erot = 25.3682827941945 | epot = -73.8191261416202 | etot = -33.5644508508533 +429000 ekin = 15.0062259695096 | erot = 25.6182665544711 | epot = -74.1889433796231 | etot = -33.5644508556425 +430000 ekin = 15.1595389321706 | erot = 25.6590201133014 | epot = -74.3830099029893 | etot = -33.5644508575173 +431000 ekin = 15.3249133699301 | erot = 25.4851984008896 | epot = -74.3745626264541 | etot = -33.5644508556344 +432000 ekin = 15.4974987577291 | erot = 25.1253113466907 | epot = -74.1872609551818 | etot = -33.564450850762 +433000 ekin = 15.6867402477113 | erot = 24.6339851579825 | epot = -73.8851762504141 | etot = -33.5644508447203 +434000 ekin = 15.9084789524794 | erot = 24.0759117528502 | epot = -73.5488415445721 | etot = -33.5644508392426 +435000 ekin = 16.1769022059295 | erot = 23.5103596607615 | epot = -73.2517127019844 | etot = -33.5644508352934 +436000 ekin = 16.4997173059121 | erot = 22.982276516596 | epot = -73.0464446556282 | etot = -33.5644508331201 +437000 ekin = 16.8769806267692 | erot = 22.5199344326914 | epot = -72.9613658918858 | etot = -33.5644508324252 +438000 ekin = 17.3021259571189 | erot = 22.1372453982692 | epot = -73.0038221882045 | etot = -33.5644508328165 +439000 ekin = 17.7637229038904 | erot = 21.8373393625555 | epot = -73.1655131003915 | etot = -33.5644508339456 +440000 ekin = 18.2471223979642 | erot = 21.6157595595105 | epot = -73.4273327930288 | etot = -33.5644508355542 +441000 ekin = 18.7357201395202 | erot = 21.4628710845264 | epot = -73.7630420615274 | etot = -33.5644508374808 +442000 ekin = 19.2118878212758 | erot = 21.3654515420967 | epot = -74.1417902029639 | etot = -33.5644508395913 +443000 ekin = 19.6577318124847 | erot = 21.3079015376766 | epot = -74.53008419193 | etot = -33.5644508417687 +444000 ekin = 20.0558238633514 | erot = 21.2733344148632 | epot = -74.8936091221088 | etot = -33.5644508438943 +445000 ekin = 20.3899893912765 | erot = 21.2445884062657 | epot = -75.1990286433742 | etot = -33.564450845832 +446000 ekin = 20.6461236044623 | erot = 21.2052857367731 | epot = -75.4158601887455 | etot = -33.5644508475101 +447000 ekin = 20.8131102288242 | erot = 21.1405154512163 | epot = -75.5180765281394 | etot = -33.5644508480989 +448000 ekin = 20.8836321566285 | erot = 21.0415726580739 | epot = -75.4896556637134 | etot = -33.564450849011 +449000 ekin = 20.8549766397521 | erot = 20.9006105485552 | epot = -75.3200380377527 | etot = -33.5644508494454 +450000 ekin = 20.7289995990038 | erot = 20.7094982244637 | epot = -75.0029486728388 | etot = -33.5644508493713 +451000 ekin = 20.5121237021944 | erot = 20.4634057687326 | epot = -74.5399803196977 | etot = -33.5644508487708 +452000 ekin = 20.2152499009175 | erot = 20.1611428754593 | epot = -73.9408436240171 | etot = -33.5644508476403 +453000 ekin = 19.8534700766569 | erot = 19.8054562088314 | epot = -73.2233771314871 | etot = -33.5644508459988 +454000 ekin = 19.4456214293028 | erot = 19.4031472753521 | epot = -72.4132195485558 | etot = -33.5644508439009 +455000 ekin = 19.013720522958 | erot = 18.9648723131976 | epot = -71.5430436775731 | etot = -33.5644508414174 +456000 ekin = 18.5823093301098 | erot = 18.5046119868785 | epot = -70.6513721556565 | etot = -33.5644508386682 +457000 ekin = 18.1775784950835 | erot = 18.0385547552667 | epot = -69.78058408621 | etot = -33.5644508358598 +458000 ekin = 17.8262193053526 | erot = 17.5834820270548 | epot = -68.9741521653779 | etot = -33.5644508329705 +459000 ekin = 17.5544328315452 | erot = 17.1574115033618 | epot = -68.2762951652654 | etot = -33.5644508303584 +460000 ekin = 17.3857834994296 | erot = 16.7769882364438 | epot = -67.7272225641225 | etot = -33.5644508282491 +461000 ekin = 17.3389537757626 | erot = 16.455973724737 | epot = -67.3593783273661 | etot = -33.5644508268665 +462000 ekin = 17.4254421541841 | erot = 16.2041333991817 | epot = -67.1940263797602 | etot = -33.5644508263943 +463000 ekin = 17.6475549838229 | erot = 16.0264214063364 | epot = -67.2384272171003 | etot = -33.564450826941 +464000 ekin = 17.9971528391881 | erot = 15.9226257283447 | epot = -67.4842293960243 | etot = -33.5644508284914 +465000 ekin = 18.4555654856042 | erot = 15.8876205732821 | epot = -67.9076368897882 | etot = -33.5644508309019 +466000 ekin = 18.994833816268 | erot = 15.9122553308001 | epot = -68.4715399809881 | etot = -33.56445083392 +467000 ekin = 19.5800987880665 | erot = 15.9847161184822 | epot = -69.1292657437925 | etot = -33.5644508372437 +468000 ekin = 20.1726645576357 | erot = 16.092033474867 | epot = -69.8291488730892 | etot = -33.5644508405865 +469000 ekin = 20.7331520539173 | erot = 16.2213910260308 | epot = -70.5189939236682 | etot = -33.5644508437201 +470000 ekin = 21.2242791251891 | erot = 16.3610502015494 | epot = -71.1497801732201 | etot = -33.5644508464816 +471000 ekin = 21.6130740295016 | erot = 16.5009517692281 | epot = -71.6784766474807 | etot = -33.5644508487511 +472000 ekin = 21.8725913830426 | erot = 16.6332178546314 | epot = -72.0702600880887 | etot = -33.5644508504148 +473000 ekin = 21.9833185471591 | erot = 16.7527436323979 | epot = -72.3005130309141 | etot = -33.5644508513571 +474000 ekin = 21.9344099206197 | erot = 16.8578720765084 | epot = -72.3567328486035 | etot = -33.5644508514753 +475000 ekin = 21.7247480854268 | erot = 16.9509439426178 | epot = -72.2401428787492 | etot = -33.5644508507046 +476000 ekin = 21.3637036554458 | erot = 17.0384540155613 | epot = -71.9666085200589 | etot = -33.5644508490518 +477000 ekin = 20.8713853163245 | erot = 17.1305938642667 | epot = -71.5664300271903 | etot = -33.5644508465991 +478000 ekin = 20.278105615873 | erot = 17.2401904856046 | epot = -71.0827469450555 | etot = -33.5644508435779 +479000 ekin = 19.6228148922665 | erot = 17.3807417056378 | epot = -70.568007438203 | etot = -33.5644508402987 +480000 ekin = 18.9501924820064 | erot = 17.5641098022629 | epot = -70.0787531214702 | etot = -33.5644508372009 +481000 ekin = 18.3063999207717 | erot = 17.7978626898958 | epot = -69.6687134454551 | etot = -33.5644508347876 +482000 ekin = 17.7338800308325 | erot = 18.0826185785594 | epot = -69.3809494429303 | etot = -33.5644508335384 +483000 ekin = 17.2661333869276 | erot = 18.4098565339483 | epot = -69.240440754661 | etot = -33.5644508337851 +484000 ekin = 16.9123469725788 | erot = 18.5839236849874 | epot = -69.0607216152016 | etot = -33.5644509576354 +485000 ekin = 17.2473052114824 | erot = 17.4463141951386 | epot = -68.2580700313457 | etot = -33.5644506247246 +486000 ekin = 18.3155143091698 | erot = 17.1832730976792 | epot = -69.0632384225994 | etot = -33.5644510157505 +487000 ekin = 18.1324826614411 | erot = 17.2801627137661 | epot = -68.97709615336 | etot = -33.5644507781527 +488000 ekin = 18.065066671032 | erot = 17.4264266856946 | epot = -69.0559441347504 | etot = -33.5644507780238 +489000 ekin = 18.1230207571896 | erot = 17.62013699274 | epot = -69.3076085290087 | etot = -33.5644507790791 +490000 ekin = 18.2959502060246 | erot = 17.8551924365762 | epot = -69.7155934233775 | etot = -33.5644507807768 +491000 ekin = 18.5602651979885 | erot = 18.1239992625185 | epot = -70.2487152439638 | etot = -33.5644507834568 +492000 ekin = 18.8855238698909 | erot = 18.4159985147992 | epot = -70.8659731703599 | etot = -33.5644507856698 +493000 ekin = 19.2395352565568 | erot = 18.728264479198 | epot = -71.5322505227183 | etot = -33.5644507869634 +494000 ekin = 19.5921246700955 | erot = 19.0689157919617 | epot = -72.2254912499723 | etot = -33.564450787915 +495000 ekin = 19.0728202093635 | erot = 18.9158482409358 | epot = -71.553118977483 | etot = -33.5644505271837 +496000 ekin = 19.8797920565295 | erot = 18.7380967908333 | epot = -72.1823393794609 | etot = -33.5644505320982 +497000 ekin = 21.3129327566087 | erot = 19.2208596910155 | epot = -74.0982428018017 | etot = -33.5644503541775 +498000 ekin = 21.3264694811286 | erot = 19.7980335585692 | epot = -74.6889533936585 | etot = -33.5644503539607 +499000 ekin = 21.2778907742156 | erot = 20.4793064458065 | epot = -75.3216475743002 | etot = -33.5644503542781 +500000 ekin = 21.1661916282903 | erot = 21.2581781223902 | epot = -75.988820105787 | etot = -33.5644503551065 +501000 ekin = 20.9926825375652 | erot = 22.1178388255783 | epot = -76.6749717195959 | etot = -33.5644503564525 +502000 ekin = 20.7610606941479 | erot = 23.0317414653473 | epot = -77.3572525175607 | etot = -33.5644503580655 +503000 ekin = 20.4798770188399 | erot = 23.9650377707536 | epot = -78.0093651497042 | etot = -33.5644503601106 +504000 ekin = 20.1546807719764 | erot = 24.8789199645846 | epot = -78.5980510989298 | etot = -33.5644503623688 +505000 ekin = 19.7897861052766 | erot = 25.7326258924132 | epot = -79.0868623624994 | etot = -33.5644503648096 +506000 ekin = 19.3875459003549 | erot = 26.4882337371013 | epot = -79.4402300038003 | etot = -33.564450366344 +507000 ekin = 18.9527707503713 | erot = 27.1161379584882 | epot = -79.6333590756734 | etot = -33.5644503668138 +508000 ekin = 18.4930541127617 | erot = 27.6003825990922 | epot = -79.6578870777478 | etot = -33.5644503658939 +509000 ekin = 18.0182547166152 | erot = 27.9414911095304 | epot = -79.5241961902308 | etot = -33.5644503640852 +510000 ekin = 17.5239659446583 | erot = 28.1499521523349 | epot = -79.2383684583427 | etot = -33.5644503613495 +511000 ekin = 17.0202767588224 | erot = 28.2490270330593 | epot = -78.8337541499512 | etot = -33.5644503580695 +512000 ekin = 16.5245718006517 | erot = 28.2698315419544 | epot = -78.3588536974674 | etot = -33.5644503548613 +513000 ekin = 16.0539184296555 | erot = 28.2435719405511 | epot = -77.8619407224233 | etot = -33.5644503522167 +514000 ekin = 15.6229539751463 | erot = 28.1963871950865 | epot = -77.3837915206358 | etot = -33.564450350403 +515000 ekin = 15.2424792420144 | erot = 28.1464443105655 | epot = -76.9533739021307 | etot = -33.5644503495508 +516000 ekin = 14.9188926056263 | erot = 28.102754035252 | epot = -76.5860969902898 | etot = -33.5644503494115 +517000 ekin = 14.6543809151572 | erot = 28.0678237290645 | epot = -76.286654994032 | etot = -33.5644503498102 +518000 ekin = 14.4476572455448 | erot = 28.0395642675265 | epot = -76.0516718635495 | etot = -33.5644503504781 +519000 ekin = 14.2950490439313 | erot = 28.0138489409074 | epot = -75.8733483359815 | etot = -33.5644503511427 +520000 ekin = 14.1917488336712 | erot = 27.9870813583917 | epot = -75.7432805436438 | etot = -33.564450351581 +521000 ekin = 14.1329830510129 | erot = 27.9581295478616 | epot = -75.6555629505529 | etot = -33.5644503516784 +522000 ekin = 14.1002586402904 | erot = 27.7732671764717 | epot = -75.4379761963452 | etot = -33.5644503795831 +523000 ekin = 14.1969588160089 | erot = 27.1027118580652 | epot = -74.8641209749246 | etot = -33.5644503008506 +524000 ekin = 14.7378402614501 | erot = 26.616408914504 | epot = -74.9186994724366 | etot = -33.5644502964825 +525000 ekin = 15.506867285083 | erot = 26.5883544533635 | epot = -75.6596721107952 | etot = -33.5644503723486 +526000 ekin = 15.8574449977295 | erot = 26.6724957238465 | epot = -76.0943910941999 | etot = -33.5644503726239 +527000 ekin = 16.0112069682755 | erot = 26.735509894999 | epot = -76.3111672365705 | etot = -33.5644503732961 +528000 ekin = 16.1641744091399 | erot = 26.794797881151 | epot = -76.5234226642097 | etot = -33.5644503739187 +529000 ekin = 16.3159009762014 | erot = 26.8380825380496 | epot = -76.7184338885631 | etot = -33.564450374312 +530000 ekin = 16.4667477211871 | erot = 26.8553312025443 | epot = -76.8865292981414 | etot = -33.5644503744099 +531000 ekin = 16.6177352356877 | erot = 26.8400251085783 | epot = -77.0222107185202 | etot = -33.5644503742542 +532000 ekin = 16.770215067808 | erot = 26.7891084873303 | epot = -77.1237739290464 | etot = -33.5644503739081 +533000 ekin = 16.9253640369286 | erot = 26.7024973873184 | epot = -77.1923117977069 | etot = -33.5644503734599 +534000 ekin = 17.083644786901 | erot = 26.5822176528864 | epot = -77.2303128128235 | etot = -33.5644503730361 +535000 ekin = 17.2444487917795 | erot = 26.4310079588738 | epot = -77.2399071233944 | etot = -33.5644503727411 +536000 ekin = 17.4060591056372 | erot = 26.2510049056998 | epot = -77.2215143839431 | etot = -33.5644503726061 +537000 ekin = 17.565899198427 | erot = 26.0431264908893 | epot = -77.1734760618753 | etot = -33.5644503725589 +538000 ekin = 17.7209415439151 | erot = 25.807444121848 | epot = -77.0928360383798 | etot = -33.5644503726168 +539000 ekin = 17.8681497081321 | erot = 25.5433035299374 | epot = -76.9759036107203 | etot = -33.5644503726507 +540000 ekin = 18.0048631565718 | erot = 25.2502517038857 | epot = -76.8195652330541 | etot = -33.5644503725966 +541000 ekin = 18.129064827171 | erot = 24.9288645877469 | epot = -76.6223797873357 | etot = -33.5644503724178 +542000 ekin = 18.2395164939016 | erot = 24.5811691615965 | epot = -76.3851360275838 | etot = -33.5644503720856 +543000 ekin = 18.3357700080052 | erot = 24.210846834268 | epot = -76.1110672139389 | etot = -33.5644503716657 +544000 ekin = 18.4180615073977 | erot = 23.8229131244208 | epot = -75.8054250029922 | etot = -33.5644503711738 +545000 ekin = 18.48709013 | erot = 23.4236993423704 | epot = -75.475239842524 | etot = -33.5644503701536 +546000 ekin = 18.5436104708162 | erot = 23.023272620427 | epot = -75.1313334610026 | etot = -33.5644503697594 +547000 ekin = 18.5881260728255 | erot = 22.6282216102247 | epot = -74.780798052539 | etot = -33.5644503694888 +548000 ekin = 18.6206521539779 | erot = 22.2431161969749 | epot = -74.4282187199115 | etot = -33.5644503689587 +549000 ekin = 18.6395328552822 | erot = 21.8731131587291 | epot = -74.0770963833356 | etot = -33.5644503693243 +550000 ekin = 18.6420012526372 | erot = 21.5194517195331 | epot = -73.7259033420982 | etot = -33.5644503699279 +551000 ekin = 18.6249210292856 | erot = 21.1784779028361 | epot = -73.3678493028498 | etot = -33.5644503707282 +552000 ekin = 18.5841928768992 | erot = 20.8452278495212 | epot = -72.9938710980166 | etot = -33.5644503715962 +553000 ekin = 18.515212705724 | erot = 20.5148731368217 | epot = -72.5945362148738 | etot = -33.5644503723281 +554000 ekin = 18.4136816909966 | erot = 20.1848933331084 | epot = -72.1630253967881 | etot = -33.5644503726831 +555000 ekin = 18.2766906401233 | erot = 19.857476932628 | epot = -71.6986179451961 | etot = -33.5644503724447 +556000 ekin = 18.1040115049041 | erot = 19.5406874735951 | epot = -71.20914935019 | etot = -33.5644503716908 +557000 ekin = 17.8992309647499 | erot = 19.2497226287959 | epot = -70.7134039634794 | etot = -33.5644503699335 +558000 ekin = 17.6705778374572 | erot = 19.0080857253366 | epot = -70.2431139302706 | etot = -33.5644503674768 +559000 ekin = 17.4315653927809 | erot = 18.8444628123191 | epot = -69.8404785695829 | etot = -33.5644503644829 +560000 ekin = 17.2006230348878 | erot = 18.7901643782654 | epot = -69.5552377744807 | etot = -33.5644503613275 +561000 ekin = 16.9995569160732 | erot = 18.8749610237664 | epot = -69.438968298262 | etot = -33.5644503584223 +562000 ekin = 16.8505251060201 | erot = 19.1232120100743 | epot = -69.538187472407 | etot = -33.5644503563126 +563000 ekin = 16.7718160200182 | erot = 19.5498137335684 | epot = -69.8860801091477 | etot = -33.5644503555612 +564000 ekin = 16.7730284254869 | erot = 20.1561760612857 | epot = -70.4936548437135 | etot = -33.564450356941 +565000 ekin = 16.8503463818591 | erot = 20.9261148982968 | epot = -71.3409116403028 | etot = -33.5644503601468 +566000 ekin = 16.9881817954648 | erot = 21.8252877510101 | epot = -72.3779199117371 | etot = -33.5644503652621 +567000 ekin = 17.1597730194767 | erot = 22.8021750341433 | epot = -73.5263984254872 | etot = -33.5644503718672 +568000 ekin = 17.3309908966704 | erot = 23.7909429898642 | epot = -74.6863842658269 | etot = -33.5644503792923 +569000 ekin = 17.4658946017947 | erot = 24.7167318453097 | epot = -75.7470768337898 | etot = -33.5644503866854 +570000 ekin = 17.5327796656957 | erot = 25.5030724456584 | epot = -76.6003025044407 | etot = -33.5644503930867 +571000 ekin = 17.5098280200956 | erot = 26.0808668137263 | epot = -77.1551452313793 | etot = -33.5644503975575 +572000 ekin = 17.3896134298641 | erot = 26.3976580231972 | epot = -77.3517218524132 | etot = -33.5644503993519 +573000 ekin = 17.1817696520727 | erot = 26.4252545062395 | epot = -77.1714745564325 | etot = -33.5644503981203 +574000 ekin = 16.9132012155478 | erot = 26.1636856780794 | epot = -76.6413372876784 | etot = -33.5644503940512 +575000 ekin = 16.6253831480204 | erot = 25.6401831359933 | epot = -75.8300166719201 | etot = -33.5644503879064 +576000 ekin = 16.380585448721 | erot = 24.9437607561783 | epot = -74.8887965737009 | etot = -33.5644503688016 +577000 ekin = 16.2309295888517 | erot = 24.1552332190076 | epot = -73.9506131738505 | etot = -33.5644503659912 +578000 ekin = 16.2003426792014 | erot = 23.2996785341935 | epot = -73.0644715774378 | etot = -33.5644503640429 +579000 ekin = 16.2983938260692 | erot = 22.403268564264 | epot = -72.2661127535552 | etot = -33.564450363222 +580000 ekin = 16.5164282817949 | erot = 21.4889399504527 | epot = -71.5698185979652 | etot = -33.5644503657176 +581000 ekin = 16.8294131729517 | erot = 20.5770732253488 | epot = -70.9709367638666 | etot = -33.5644503655661 +582000 ekin = 17.2014342865815 | erot = 19.7085617423075 | epot = -70.4744463947337 | etot = -33.5644503658447 +583000 ekin = 17.5894541379175 | erot = 18.9251667746001 | epot = -70.0790712786264 | etot = -33.5644503661089 +584000 ekin = 17.9521233670864 | erot = 18.2657373645481 | epot = -69.7823110977226 | etot = -33.5644503660881 +585000 ekin = 18.2577014583726 | erot = 17.7627566558239 | epot = -69.5849084798981 | etot = -33.5644503657016 +586000 ekin = 18.4890373219802 | erot = 17.4391816025382 | epot = -69.4926692894764 | etot = -33.564450364958 +587000 ekin = 18.6451700996557 | erot = 17.3070654479175 | epot = -69.5166859114532 | etot = -33.56445036388 +588000 ekin = 18.7400423388426 | erot = 17.3682960794591 | epot = -69.6727887808625 | etot = -33.5644503625608 +589000 ekin = 18.7988289995881 | erot = 17.6163757903826 | epot = -69.9796551512482 | etot = -33.5644503612775 +590000 ekin = 18.8521852512136 | erot = 18.0377077417099 | epot = -70.4543433534176 | etot = -33.5644503604942 +591000 ekin = 18.9335216734591 | erot = 18.6145318738827 | epot = -71.1125039068147 | etot = -33.5644503594728 +592000 ekin = 19.0736372367424 | erot = 19.3273958987853 | epot = -71.9654834959436 | etot = -33.5644503604159 +593000 ekin = 19.2836835998251 | erot = 20.1464047126482 | epot = -72.9945386752994 | etot = -33.5644503628261 +594000 ekin = 19.5596584182911 | erot = 21.034123237702 | epot = -74.1582320224138 | etot = -33.5644503664207 +595000 ekin = 19.8847224289421 | erot = 21.9477887878841 | epot = -75.3969615874945 | etot = -33.5644503706683 +596000 ekin = 20.2229995980596 | erot = 22.8321032481879 | epot = -76.6195532314308 | etot = -33.5644503851833 +597000 ekin = 20.5134057747578 | erot = 23.6125551263639 | epot = -77.690411290674 | etot = -33.5644503895523 +598000 ekin = 20.7238255187825 | erot = 24.2466753991533 | epot = -78.5349513101318 | etot = -33.564450392196 +599000 ekin = 20.8326105241634 | erot = 24.7094660562249 | epot = -79.1065269733091 | etot = -33.5644503929208 +600000 ekin = 20.8281928837872 | erot = 24.9942677730575 | epot = -79.3869110487785 | etot = -33.5644503919338 +601000 ekin = 20.7081769101586 | erot = 25.1108515584272 | epot = -79.3834788582876 | etot = -33.5644503897018 +602000 ekin = 20.4770754644872 | erot = 25.0812117067637 | epot = -79.1227375580319 | etot = -33.564450386781 +603000 ekin = 20.1436196145649 | erot = 24.9343592774281 | epot = -78.642429275663 | etot = -33.5644503836701 +604000 ekin = 19.718418586643 | erot = 24.7015463496202 | epot = -77.9844153169741 | etot = -33.5644503807109 +605000 ekin = 19.2123955084805 | erot = 24.4128183909086 | epot = -77.1896642774627 | etot = -33.5644503780737 +606000 ekin = 18.6360571568103 | erot = 24.0951290270779 | epot = -76.2956365596783 | etot = -33.5644503757901 +607000 ekin = 17.9994317315232 | erot = 23.7717793966555 | epot = -75.3356615019793 | etot = -33.5644503738006 +608000 ekin = 17.3124228754835 | erot = 23.4627525856982 | epot = -74.3396258331827 | etot = -33.5644503720009 +609000 ekin = 16.5853412867126 | erot = 23.1855122482213 | epot = -73.3353039052169 | etot = -33.5644503702829 +610000 ekin = 15.8294285552829 | erot = 22.9559130662675 | epot = -72.349791990107 | etot = -33.5644503685566 +611000 ekin = 15.0572484570073 | erot = 22.7889597209054 | epot = -71.4106585446845 | etot = -33.5644503667718 +612000 ekin = 14.2829782525896 | erot = 22.6991649599953 | epot = -70.5465935774999 | etot = -33.564450364915 +613000 ekin = 13.5233158608979 | erot = 22.7018063034666 | epot = -69.789572526273 | etot = -33.5644503619085 +614000 ekin = 12.7974443554635 | erot = 22.8128628324568 | epot = -69.1747575482518 | etot = -33.5644503603315 +615000 ekin = 12.1222485230176 | erot = 23.0409824260638 | epot = -68.727681308147 | etot = -33.5644503590656 +616000 ekin = 11.5143476716423 | erot = 23.3894333510186 | epot = -68.468231381177 | etot = -33.5644503585161 +617000 ekin = 10.9895105320919 | erot = 23.8529820645469 | epot = -68.4069429553071 | etot = -33.5644503586684 +618000 ekin = 10.562142737904 | erot = 24.4166592385434 | epot = -68.5432523362142 | etot = -33.5644503597668 +619000 ekin = 10.2447233169864 | erot = 25.053936124725 | epot = -68.8631098035728 | etot = -33.5644503618614 +620000 ekin = 10.0473729684105 | erot = 25.7263958146269 | epot = -69.3382191478437 | etot = -33.5644503648063 +621000 ekin = 9.97770919372447 | erot = 26.386029455057 | epot = -69.9281890170002 | etot = -33.5644503682187 +622000 ekin = 10.0410058298604 | erot = 26.9805251344677 | epot = -70.5859813358563 | etot = -33.5644503715282 +623000 ekin = 10.2405907653606 | erot = 27.4608678076243 | epot = -71.265908947125 | etot = -33.5644503741401 +624000 ekin = 10.5781077618222 | erot = 27.789174960281 | epot = -71.9317330977985 | etot = -33.5644503756953 +625000 ekin = 11.0534790507876 | erot = 27.9443540029372 | epot = -72.5622834297716 | etot = -33.5644503760469 +626000 ekin = 11.665023962676 | erot = 27.9236660630966 | epot = -73.153140401212 | etot = -33.5644503754394 +627000 ekin = 12.4090657095855 | erot = 27.7401487506199 | epot = -73.7136648344174 | etot = -33.564450374212 +628000 ekin = 13.2797303352362 | erot = 27.4180442687031 | epot = -74.2622249766746 | etot = -33.5644503727353 +629000 ekin = 14.2227247828091 | erot = 26.9288523650796 | epot = -74.716027794269 | etot = -33.5644506463803 +630000 ekin = 14.6371369670079 | erot = 25.6849986219067 | epot = -73.8865860644015 | etot = -33.5644504754868 +631000 ekin = 15.1932748253831 | erot = 24.8015291116418 | epot = -73.5592542941192 | etot = -33.5644503570943 +632000 ekin = 16.584223183011 | erot = 25.1927867331162 | epot = -75.341460399694 | etot = -33.5644504835668 +633000 ekin = 18.1129981078216 | erot = 25.8399990857076 | epot = -77.5174478439555 | etot = -33.5644506504263 +634000 ekin = 19.1483265856614 | erot = 25.7387528535892 | epot = -78.4515299890265 | etot = -33.564450549776 +635000 ekin = 20.1638306106813 | erot = 25.6154971447985 | epot = -79.3437783094146 | etot = -33.5644505539348 +636000 ekin = 21.1529452215294 | erot = 25.4927802223992 | epot = -80.2101760029174 | etot = -33.5644505589887 +637000 ekin = 22.076840414127 | erot = 25.3376757551748 | epot = -80.9789667330327 | etot = -33.5644505637309 +638000 ekin = 22.8998086513204 | erot = 25.1175243534268 | epot = -81.5817835716912 | etot = -33.564450566944 +639000 ekin = 23.5958452423371 | erot = 24.810324027069 | epot = -81.970619837404 | etot = -33.5644505679979 +640000 ekin = 24.1448393959509 | erot = 24.4104070773779 | epot = -82.1196970414061 | etot = -33.5644505680774 +641000 ekin = 24.5337741528747 | erot = 23.9290519069577 | epot = -82.0272766245586 | etot = -33.5644505647262 +642000 ekin = 24.7698696452211 | erot = 23.3958020412245 | epot = -81.7301222481214 | etot = -33.5644505616758 +643000 ekin = 24.8669267986387 | erot = 22.8392829406438 | epot = -81.270660298016 | etot = -33.5644505587335 +644000 ekin = 24.8431155056926 | erot = 22.2830723080152 | epot = -80.6906383699449 | etot = -33.5644505562371 +645000 ekin = 24.7193046979039 | erot = 21.7428697624476 | epot = -80.0266250145381 | etot = -33.5644505541866 +646000 ekin = 24.5180931827109 | erot = 21.2270132547761 | epot = -79.3095569899392 | etot = -33.5644505524521 +647000 ekin = 24.2628521130092 | erot = 20.7388201342314 | epot = -78.5661227982078 | etot = -33.5644505509672 +648000 ekin = 23.9761808135735 | erot = 20.2787945271196 | epot = -77.8194258904783 | etot = -33.5644505497851 +649000 ekin = 23.67787365498 | erot = 19.8458221792402 | epot = -77.0881463832164 | etot = -33.5644505489962 +650000 ekin = 23.3831896135476 | erot = 19.4375683304372 | epot = -76.3852084925965 | etot = -33.5644505486117 +651000 ekin = 23.1045251387838 | erot = 19.0455994386645 | epot = -75.714575126721 | etot = -33.5644505492727 +652000 ekin = 22.852554089729 | erot = 18.660058243978 | epot = -75.0770628826327 | etot = -33.5644505489257 +653000 ekin = 22.6343633028422 | erot = 18.2797742486811 | epot = -74.4785880997844 | etot = -33.5644505482611 +654000 ekin = 22.457706160496 | erot = 17.9066943677479 | epot = -73.9288510753647 | etot = -33.5644505471209 +655000 ekin = 22.3323244895908 | erot = 17.5466477598824 | epot = -73.4434227950449 | etot = -33.5644505455717 +656000 ekin = 22.2694639392795 | erot = 17.2090068009683 | epot = -73.0429212841433 | etot = -33.5644505438955 +657000 ekin = 22.2796962944035 | erot = 16.9050137475 | epot = -72.7491605844585 | etot = -33.564450542555 +658000 ekin = 22.3696390695847 | erot = 16.644764495761 | epot = -72.578854107433 | etot = -33.5644505420873 +659000 ekin = 22.538589477759 | erot = 16.4332539543396 | epot = -72.5362939750541 | etot = -33.5644505429556 +660000 ekin = 22.7761662587416 | erot = 16.2664693862647 | epot = -72.6070861903694 | etot = -33.5644505453631 +661000 ekin = 23.06230224551 | erot = 16.1290340508052 | epot = -72.7557868430349 | etot = -33.5644505467196 +662000 ekin = 23.3837240385233 | erot = 15.9907831586697 | epot = -72.9389579078995 | etot = -33.5644507107065 +663000 ekin = 23.0541480011267 | erot = 16.1177804885964 | epot = -72.7363790496029 | etot = -33.5644505598799 +664000 ekin = 22.9781515363897 | erot = 16.5698259347579 | epot = -73.1124281192206 | etot = -33.5644506480731 +665000 ekin = 23.374978691534 | erot = 16.4117827405633 | epot = -73.3512120004714 | etot = -33.5644505683742 +666000 ekin = 23.7239501856893 | erot = 16.0357448198421 | epot = -73.3241455722274 | etot = -33.5644505666959 +667000 ekin = 24.0215049450261 | erot = 15.6311856369932 | epot = -73.2171411449521 | etot = -33.5644505629329 +668000 ekin = 24.2720292277934 | erot = 15.2431977237525 | epot = -73.0796775108255 | etot = -33.5644505592796 +669000 ekin = 24.4823401844299 | erot = 14.9164487057863 | epot = -72.9632394465769 | etot = -33.5644505563607 +670000 ekin = 24.6591929169718 | erot = 14.6865199574777 | epot = -72.9101634287588 | etot = -33.5644505543093 +671000 ekin = 24.7891522546301 | erot = 14.5781166473157 | epot = -72.9317194579636 | etot = -33.5644505560177 +672000 ekin = 24.8512867496603 | erot = 14.6015183439962 | epot = -73.0172556489739 | etot = -33.5644505553173 +673000 ekin = 24.8569569355798 | erot = 14.7562217137542 | epot = -73.1776292039339 | etot = -33.5644505545999 +674000 ekin = 24.8222537580567 | erot = 15.0373554087232 | epot = -73.4240597206098 | etot = -33.5644505538298 +675000 ekin = 24.7663204260849 | erot = 15.437295119434 | epot = -73.7680660987755 | etot = -33.5644505532566 +676000 ekin = 24.707973141147 | erot = 15.9453732713287 | epot = -74.2177969658379 | etot = -33.5644505533623 +677000 ekin = 24.660603838739 | erot = 16.5455776357113 | epot = -74.7706320292609 | etot = -33.5644505548106 +678000 ekin = 24.6267378747401 | erot = 17.2129758015017 | epot = -75.4041642342705 | etot = -33.5644505580287 +679000 ekin = 24.5940505550725 | erot = 17.9117017662871 | epot = -76.07020288433 | etot = -33.5644505629703 +680000 ekin = 24.5356055096688 | erot = 18.5957689108381 | epot = -76.6958249893355 | etot = -33.5644505688286 +681000 ekin = 24.4156570895309 | erot = 19.2149559854727 | epot = -77.1950636491504 | etot = -33.5644505741468 +682000 ekin = 24.1989519849675 | erot = 19.7242966838354 | epot = -77.4876992464688 | etot = -33.564450577666 +683000 ekin = 23.8604728477913 | erot = 20.0938581667108 | epot = -77.5187815925336 | etot = -33.5644505780315 +684000 ekin = 23.3975557786275 | erot = 20.3180971806807 | epot = -77.2801035347717 | etot = -33.5644505754635 +685000 ekin = 22.8290459836148 | erot = 20.4129669387004 | epot = -76.80646349322 | etot = -33.5644505709048 +686000 ekin = 22.1833688822011 | erot = 20.3969948279682 | epot = -76.1448143063362 | etot = -33.5644505961669 +687000 ekin = 21.4529188815913 | erot = 20.156733845752 | epot = -75.1741032924797 | etot = -33.5644505651364 +688000 ekin = 20.8420414151281 | erot = 19.8330340922101 | epot = -74.2395260487824 | etot = -33.5644505414442 +689000 ekin = 20.4850454817099 | erot = 19.6177759053663 | epot = -73.6672719440564 | etot = -33.5644505569803 +690000 ekin = 20.2236705266713 | erot = 19.4736760202794 | epot = -73.2617971242667 | etot = -33.564450577316 +691000 ekin = 19.9277329712649 | erot = 19.3525548964651 | epot = -72.8447384060534 | etot = -33.5644505383235 +692000 ekin = 19.7615779525566 | erot = 19.3271485933787 | epot = -72.6531770837385 | etot = -33.5644505378033 +693000 ekin = 19.7317397129722 | erot = 19.4147876345959 | epot = -72.7109778863946 | etot = -33.5644505388264 +694000 ekin = 19.8186070325243 | erot = 19.6208277624943 | epot = -73.0038853362896 | etot = -33.564450541271 +695000 ekin = 19.9894250231729 | erot = 19.9418771486032 | epot = -73.4957527165321 | etot = -33.564450544756 +696000 ekin = 20.2029739946799 | erot = 20.3669312876596 | epot = -74.1343558309875 | etot = -33.564450548648 +697000 ekin = 20.4154400731731 | erot = 20.8809193025054 | epot = -74.8608099281222 | etot = -33.5644505524438 +698000 ekin = 20.586206730696 | erot = 21.4669039267717 | epot = -75.6175612131891 | etot = -33.5644505557214 +699000 ekin = 20.6825995319384 | erot = 22.1076466775274 | epot = -76.3546967677076 | etot = -33.5644505582417 +700000 ekin = 20.6830084845855 | erot = 22.7863311628684 | epot = -77.0337902073835 | etot = -33.5644505599297 +701000 ekin = 20.5781931485901 | erot = 23.4865818275485 | epot = -77.6292255369506 | etot = -33.564450560812 +702000 ekin = 20.371075430213 | erot = 24.1923776502136 | epot = -78.1279036413659 | etot = -33.5644505609394 +703000 ekin = 20.0753347573217 | erot = 24.8884672573789 | epot = -78.5282525750727 | etot = -33.5644505603721 +704000 ekin = 19.7130379606064 | erot = 25.5614200071491 | epot = -78.8389085269638 | etot = -33.5644505592083 +705000 ekin = 19.3114467594506 | erot = 26.2008176331446 | epot = -79.0767149502457 | etot = -33.5644505576504 +706000 ekin = 18.8991937909467 | erot = 26.7996687741907 | epot = -79.2633131211814 | etot = -33.564450556044 +707000 ekin = 18.5022273003166 | erot = 27.3532672615511 | epot = -79.4199451167072 | etot = -33.5644505548395 +708000 ekin = 18.1401729285463 | erot = 27.8564307011234 | epot = -79.5610541841487 | etot = -33.5644505544791 +709000 ekin = 17.8234464183816 | erot = 28.2999901850205 | epot = -79.6878871586751 | etot = -33.564450555273 +710000 ekin = 17.5523632004475 | erot = 28.6678464680811 | epot = -79.7846602257444 | etot = -33.5644505572158 +711000 ekin = 17.3194109792864 | erot = 28.9359249914519 | epot = -79.8197865307446 | etot = -33.5644505600063 +712000 ekin = 17.111217474036 | erot = 29.0741670969728 | epot = -79.7498351340657 | etot = -33.5644505630569 +713000 ekin = 16.9121266187594 | erot = 29.0513180276171 | epot = -79.5278952119951 | etot = -33.5644505656186 +714000 ekin = 16.7079630651497 | erot = 28.8416092702073 | epot = -79.1140229023543 | etot = -33.5644505669974 +715000 ekin = 16.4890214395501 | erot = 28.4313561614791 | epot = -78.4848281678324 | etot = -33.5644505668032 +716000 ekin = 16.2513970064722 | erot = 27.8230898676209 | epot = -77.6389374391847 | etot = -33.5644505650916 +717000 ekin = 15.9963403713229 | erot = 27.0356716306523 | epot = -76.596462564269 | etot = -33.5644505622939 +718000 ekin = 15.736130323464 | erot = 26.1105494903108 | epot = -75.4111303700896 | etot = -33.5644505563148 +719000 ekin = 15.4991442318496 | erot = 25.1078869419086 | epot = -74.1714817285169 | etot = -33.5644505547587 +720000 ekin = 15.2869109972121 | erot = 24.0511182750597 | epot = -72.9024798253532 | etot = -33.5644505530814 +721000 ekin = 15.0983958358413 | erot = 22.9636187898412 | epot = -71.626465177062 | etot = -33.5644505513795 +722000 ekin = 14.9325120649955 | erot = 21.8688846290998 | epot = -70.3658472463797 | etot = -33.5644505522845 +723000 ekin = 14.7807572554272 | erot = 20.7831774063264 | epot = -69.1283852119052 | etot = -33.5644505501515 +724000 ekin = 14.6422909693862 | erot = 19.7295658945069 | epot = -67.9363074121321 | etot = -33.5644505482389 +725000 ekin = 14.5216204989736 | erot = 18.7315290196227 | epot = -66.8176000651018 | etot = -33.5644505465054 +726000 ekin = 14.4243651447115 | erot = 17.809249661836 | epot = -65.7980653514567 | etot = -33.5644505449092 +727000 ekin = 14.3569475468078 | erot = 16.9804196358499 | epot = -64.9018177260886 | etot = -33.5644505434309 +728000 ekin = 14.2536930560822 | erot = 16.2469828256636 | epot = -64.0651265321117 | etot = -33.5644506503659 +729000 ekin = 13.8457257245456 | erot = 15.9222518563763 | epot = -63.3324280816472 | etot = -33.5644505007253 +730000 ekin = 14.0260810346084 | erot = 15.9641149760264 | epot = -63.5546467080333 | etot = -33.5644506973986 +731000 ekin = 14.2598526192304 | erot = 15.8407237762752 | epot = -63.6650270930514 | etot = -33.5644506975458 +732000 ekin = 14.5606957103586 | erot = 15.8547631013359 | epot = -63.9799095104338 | etot = -33.5644506987393 +733000 ekin = 14.9193813445856 | erot = 16.0002143189837 | epot = -64.4840463647582 | etot = -33.5644507011889 +734000 ekin = 15.3191392245689 | erot = 16.2611439993741 | epot = -65.1447339288827 | etot = -33.5644507049397 +735000 ekin = 15.7356019022088 | erot = 16.6113471095831 | epot = -65.911399721546 | etot = -33.5644507097541 +736000 ekin = 16.1415246409903 | erot = 17.0234641329184 | epot = -66.7294394826049 | etot = -33.5644507086962 +737000 ekin = 16.518605610539 | erot = 17.489586803014 | epot = -67.5726431258992 | etot = -33.5644507123462 +738000 ekin = 16.8458492119022 | erot = 17.9860152352149 | epot = -68.396315162061 | etot = -33.5644507149439 +739000 ekin = 17.110149866212 | erot = 18.4929848438385 | epot = -69.1675854260346 | etot = -33.5644507159841 +740000 ekin = 17.3014321683493 | erot = 18.9830167808933 | epot = -69.8488996814749 | etot = -33.5644507322323 +741000 ekin = 17.3865900134394 | erot = 19.3806296464369 | epot = -70.3316703915551 | etot = -33.5644507316788 +742000 ekin = 17.3696644724057 | erot = 19.6766235522529 | epot = -70.6107387544097 | etot = -33.564450729751 +743000 ekin = 17.2668900438488 | erot = 19.8790967510142 | epot = -70.7104375221209 | etot = -33.564450727258 +744000 ekin = 17.0976280300632 | erot = 20.0010316334553 | epot = -70.6631103882319 | etot = -33.5644507247133 +745000 ekin = 16.8806625311108 | erot = 20.0570550573562 | epot = -70.5021683107691 | etot = -33.5644507223021 +746000 ekin = 16.6327129020178 | erot = 20.0624105084052 | epot = -70.2595741304376 | etot = -33.5644507200146 +747000 ekin = 16.3685004966554 | erot = 20.0330168533934 | epot = -69.9659680678506 | etot = -33.5644507178018 +748000 ekin = 16.1014104014477 | erot = 19.9854814624586 | epot = -69.6513425795718 | etot = -33.5644507156654 +749000 ekin = 15.844098014715 | erot = 19.9365592282997 | epot = -69.3451079566726 | etot = -33.5644507136579 +750000 ekin = 15.6090531926207 | erot = 19.9038963443694 | epot = -69.0774002481408 | etot = -33.5644507111507 +751000 ekin = 15.4083916161874 | erot = 19.9047162304915 | epot = -68.8775585564482 | etot = -33.5644507097693 +752000 ekin = 15.2531866593796 | erot = 19.9485427659139 | epot = -68.7661801340112 | etot = -33.5644507087177 +753000 ekin = 15.1543901567613 | erot = 20.0407526950507 | epot = -68.7595935598495 | etot = -33.5644507080375 +754000 ekin = 15.1228286573332 | erot = 20.1821712297509 | epot = -68.8694505948499 | etot = -33.5644507077658 +755000 ekin = 15.1688994243523 | erot = 20.3687544713836 | epot = -69.1021046037276 | etot = -33.5644507079917 +756000 ekin = 15.301499551776 | erot = 20.5913112854955 | epot = -69.4572615461957 | etot = -33.5644507089241 +757000 ekin = 15.5255754913897 | erot = 20.834949244045 | epot = -69.9249754463701 | etot = -33.5644507109354 +758000 ekin = 15.8381446961138 | erot = 21.0780442684797 | epot = -70.4806396790109 | etot = -33.5644507144174 +759000 ekin = 16.2241238953416 | erot = 21.2913511033439 | epot = -71.0799257180851 | etot = -33.5644507193996 +760000 ekin = 16.6551901645912 | erot = 21.4392176773412 | epot = -71.6588585670209 | etot = -33.5644507250884 +761000 ekin = 17.0950183931786 | erot = 21.4853061088372 | epot = -72.1447752318667 | etot = -33.5644507298509 +762000 ekin = 17.5106763998012 | erot = 21.4029539232004 | epot = -72.4780810549596 | etot = -33.564450731958 +763000 ekin = 17.8846255672732 | erot = 21.1859145459706 | epot = -72.6349908439064 | etot = -33.5644507306625 +764000 ekin = 18.2201199376956 | erot = 20.8529192934954 | epot = -72.6374899578081 | etot = -33.5644507266171 +765000 ekin = 18.5372583937382 | erot = 20.4430950169541 | epot = -72.5448041320924 | etot = -33.5644507214001 +766000 ekin = 18.8630996339146 | erot = 20.0050052439806 | epot = -72.4325555942986 | etot = -33.5644507164034 +767000 ekin = 19.2212066800029 | erot = 19.5864803390503 | epot = -72.3721377317783 | etot = -33.5644507127251 +768000 ekin = 19.624511669093 | erot = 19.2265552411511 | epot = -72.4155176211004 | etot = -33.5644507108563 +769000 ekin = 20.0721792333795 | erot = 18.9509745480761 | epot = -72.5876044923609 | etot = -33.5644507109054 +770000 ekin = 20.5498086023516 | erot = 18.7702787047077 | epot = -72.8845380197874 | etot = -33.5644507127281 +771000 ekin = 21.0321028878714 | erot = 18.6794354396568 | epot = -73.2759890434179 | etot = -33.5644507158897 +772000 ekin = 21.4851799442024 | erot = 18.6615620368978 | epot = -73.7111927013751 | etot = -33.564450720275 +773000 ekin = 21.8752230488093 | erot = 18.6848228554718 | epot = -74.1244966289812 | etot = -33.5644507247 +774000 ekin = 22.1763496480937 | erot = 18.7081814115977 | epot = -74.4489817879453 | etot = -33.5644507282539 +775000 ekin = 22.374571784792 | erot = 18.6931201256992 | epot = -74.6321426404729 | etot = -33.5644507299816 +776000 ekin = 22.4709552283027 | erot = 18.6135457380045 | epot = -74.6489516957821 | etot = -33.564450729475 +777000 ekin = 22.4798367644303 | erot = 18.4639882142466 | epot = -74.5082757050196 | etot = -33.5644507263427 +778000 ekin = 22.4355420397867 | erot = 18.2585534576689 | epot = -74.2585462185365 | etot = -33.5644507210809 +779000 ekin = 22.384352941304 | erot = 18.0309205348412 | epot = -73.9797241910754 | etot = -33.5644507149302 +780000 ekin = 22.3744386500498 | erot = 17.8258066858555 | epot = -73.7646960454756 | etot = -33.5644507095703 +781000 ekin = 22.1317599687537 | erot = 17.6891439264797 | epot = -73.385354726192 | etot = -33.5644508309586 +782000 ekin = 21.1592753698204 | erot = 17.9407979475159 | epot = -72.6645240371034 | etot = -33.5644507197671 +783000 ekin = 20.4598020696467 | erot = 19.0285770890208 | epot = -73.0528298813537 | etot = -33.5644507226862 +784000 ekin = 20.520561149809 | erot = 20.4251817114889 | epot = -74.510193700403 | etot = -33.5644508391051 +785000 ekin = 20.9642653603784 | erot = 20.9633174839005 | epot = -75.4920336718239 | etot = -33.564450827545 +786000 ekin = 21.4400765994876 | erot = 21.0615830961954 | epot = -76.0661105274379 | etot = -33.5644508317549 +787000 ekin = 21.883066887488 | erot = 21.057450682238 | epot = -76.5049684031488 | etot = -33.5644508334227 +788000 ekin = 22.267324375569 | erot = 20.946432607028 | epot = -76.7782078151899 | etot = -33.5644508325928 +789000 ekin = 22.5826671479872 | erot = 20.7432248288687 | epot = -76.8903428068424 | etot = -33.5644508299865 +790000 ekin = 22.8323066878114 | erot = 20.4741989858865 | epot = -76.8709565003754 | etot = -33.5644508266776 +791000 ekin = 23.0272356230926 | erot = 20.1684030022638 | epot = -76.7600894489801 | etot = -33.5644508236236 +792000 ekin = 23.1800436946629 | erot = 19.8507212207542 | epot = -76.5952157367535 | etot = -33.5644508213364 +793000 ekin = 23.300603133177 | erot = 19.5391467370145 | epot = -76.4042006900797 | etot = -33.5644508198882 +794000 ekin = 23.3943971219697 | erot = 19.2453890945191 | epot = -76.2042370356008 | etot = -33.564450819112 +795000 ekin = 23.4629811569471 | erot = 18.9772359529009 | epot = -76.0046679285239 | etot = -33.564450818676 +796000 ekin = 23.5050545268219 | erot = 18.7401074069536 | epot = -75.8096127523991 | etot = -33.5644508186236 +797000 ekin = 23.5179235638906 | erot = 18.5376020867796 | epot = -75.6199764693832 | etot = -33.564450818713 +798000 ekin = 23.499309548325 | erot = 18.3721088685451 | epot = -75.4358692357089 | etot = -33.5644508188388 +799000 ekin = 23.448939556091 | erot = 18.2446734452746 | epot = -75.2580638202457 | etot = -33.5644508188801 +800000 ekin = 23.3700597274441 | erot = 18.1549836136211 | epot = -75.0894941597633 | etot = -33.5644508186981 +801000 ekin = 23.2706429278156 | erot = 18.1018392108953 | epot = -74.9369329568679 | etot = -33.564450818157 +802000 ekin = 23.1638659210079 | erot = 18.0841621459371 | epot = -74.8124788841352 | etot = -33.5644508171902 +803000 ekin = 23.0673439612512 | erot = 18.1021655968283 | epot = -74.7339603739616 | etot = -33.564450815882 +804000 ekin = 23.0007989366371 | erot = 18.1579717461939 | epot = -74.7232214973418 | etot = -33.5644508145108 +805000 ekin = 22.9823371343768 | erot = 18.2549251687085 | epot = -74.8017131166306 | etot = -33.5644508135453 +806000 ekin = 23.0241641600763 | erot = 18.3954330803544 | epot = -74.984048053792 | etot = -33.5644508133613 +807000 ekin = 23.128964625391 | erot = 18.5785443285981 | epot = -75.2719597683222 | etot = -33.5644508143331 +808000 ekin = 23.2881607694889 | erot = 18.7969609338812 | epot = -75.649572519887 | etot = -33.5644508165169 +809000 ekin = 23.4826910129567 | erot = 19.0356597598736 | epot = -76.0828015925039 | etot = -33.5644508196735 +810000 ekin = 23.6859311924953 | erot = 19.2727961953261 | epot = -76.5231782111275 | etot = -33.5644508233061 +811000 ekin = 23.8683330202879 | erot = 19.4824424692605 | epot = -76.915226316337 | etot = -33.5644508267886 +812000 ekin = 24.0021280346815 | erot = 19.6390320774525 | epot = -77.2056109410892 | etot = -33.5644508289552 +813000 ekin = 24.0705831557699 | erot = 19.722021914086 | epot = -77.3570559012067 | etot = -33.5644508313508 +814000 ekin = 24.055601152459 | erot = 19.7197957986886 | epot = -77.3398477832757 | etot = -33.5644508321281 +815000 ekin = 23.9426529226646 | erot = 19.6314238617512 | epot = -77.1385276156708 | etot = -33.564450831255 +816000 ekin = 23.7311336934088 | erot = 19.466072034162 | epot = -76.7616565565296 | etot = -33.5644508289587 +817000 ekin = 23.433668535019 | erot = 19.2405112285024 | epot = -76.2386305891648 | etot = -33.5644508256434 +818000 ekin = 23.0739945644854 | erot = 18.9755381767493 | epot = -75.6139835630208 | etot = -33.5644508217861 +819000 ekin = 22.6837324023522 | erot = 18.6923648013821 | epot = -74.940548021756 | etot = -33.5644508180217 +820000 ekin = 22.2835291274414 | erot = 18.4096381970061 | epot = -74.2576181403381 | etot = -33.5644508158905 +821000 ekin = 21.8822278930458 | erot = 18.1412914989096 | epot = -73.5879702064574 | etot = -33.564450814502 +822000 ekin = 21.4884880522555 | erot = 17.8956786284863 | epot = -72.9486174945866 | etot = -33.5644508138448 +823000 ekin = 21.1064787913954 | erot = 17.6755757489858 | epot = -72.3465053541674 | etot = -33.5644508137862 +824000 ekin = 20.7370980684377 | erot = 17.4789023739902 | epot = -71.7804512565368 | etot = -33.5644508141088 +825000 ekin = 20.3797998907961 | erot = 17.3000855971742 | epot = -71.2443363025092 | etot = -33.5644508145388 +826000 ekin = 20.0346218830748 | erot = 17.1319532561702 | epot = -70.7310259540458 | etot = -33.5644508148008 +827000 ekin = 19.7039740634311 | erot = 16.9679189203112 | epot = -70.2363437984045 | etot = -33.5644508146622 +828000 ekin = 19.3938011067031 | erot = 16.8040573698201 | epot = -69.7623092905205 | etot = -33.5644508139974 +829000 ekin = 19.11384865599 | erot = 16.6405709794189 | epot = -69.3188704482339 | etot = -33.564450812825 +830000 ekin = 18.8769326775077 | erot = 16.4822216024693 | epot = -68.9236050912778 | etot = -33.5644508113007 +831000 ekin = 18.6973117703808 | erot = 16.3375582428127 | epot = -68.5993208228909 | etot = -33.5644508096974 +832000 ekin = 18.5884699003301 | erot = 16.2171194687507 | epot = -68.3700401774137 | etot = -33.564450808333 +833000 ekin = 18.560779595016 | erot = 16.1310793366086 | epot = -68.2563097391195 | etot = -33.5644508074948 +834000 ekin = 18.61956558581 | erot = 16.0869173735029 | epot = -68.2709337666952 | etot = -33.5644508073822 +835000 ekin = 18.7639745649932 | erot = 16.0875916865537 | epot = -68.4160170596156 | etot = -33.5644508080686 +836000 ekin = 18.9868442865092 | erot = 16.1305192433203 | epot = -68.6818143393361 | etot = -33.5644508095065 +837000 ekin = 19.2754657671378 | erot = 16.2074384784975 | epot = -69.0473550571903 | etot = -33.564450811555 +838000 ekin = 19.6129197626542 | erot = 16.305100324473 | epot = -69.4824709011417 | etot = -33.5644508140144 +839000 ekin = 19.9795904905589 | erot = 16.4066730035615 | epot = -69.9507143107794 | etot = -33.564450816659 +840000 ekin = 20.3545159446157 | erot = 16.4936833394318 | epot = -70.4126501033158 | etot = -33.5644508192683 +841000 ekin = 20.7164052638984 | erot = 16.548246931381 | epot = -70.8291030169287 | etot = -33.5644508216493 +842000 ekin = 21.0443277172268 | erot = 16.5552492676569 | epot = -71.1640278085398 | etot = -33.5644508236561 +843000 ekin = 21.3182343499603 | erot = 16.5040987153204 | epot = -71.3867838904675 | etot = -33.5644508251868 +844000 ekin = 21.5195641367703 | erot = 16.3898128596529 | epot = -71.4738278225867 | etot = -33.5644508261635 +845000 ekin = 21.6321888565554 | erot = 16.2134452981662 | epot = -71.410084981231 | etot = -33.5644508265094 +846000 ekin = 21.6437998325842 | erot = 15.9820204390976 | epot = -71.1902710978237 | etot = -33.5644508261419 +847000 ekin = 21.5475782493693 | erot = 15.7081282849394 | epot = -70.8201573593162 | etot = -33.5644508250075 +848000 ekin = 21.3436927775388 | erot = 15.4091281501661 | epot = -70.3172717508461 | etot = -33.5644508231412 +849000 ekin = 21.0400180651421 | erot = 15.1057456316713 | epot = -69.7102145175199 | etot = -33.5644508207064 +850000 ekin = 20.651624144221 | erot = 14.819982121726 | epot = -69.0360570839323 | etot = -33.5644508179853 +851000 ekin = 20.1989966727791 | erot = 14.5725796374539 | epot = -68.3360271255451 | etot = -33.5644508153122 +852000 ekin = 19.705405223643 | erot = 14.3805531626584 | epot = -67.650409199298 | etot = -33.5644508129966 +853000 ekin = 19.1940724610505 | erot = 14.25530818557 | epot = -67.0138314578818 | etot = -33.5644508112614 +854000 ekin = 18.6857524015881 | erot = 14.2015962971835 | epot = -66.4517995089979 | etot = -33.5644508102263 +855000 ekin = 18.1970763744836 | erot = 14.2172634276327 | epot = -65.9787906120352 | etot = -33.5644508099189 +856000 ekin = 17.7397499707612 | erot = 14.2936050918535 | epot = -65.5978058729028 | etot = -33.5644508102882 +857000 ekin = 17.3205057782524 | erot = 14.4162007388387 | epot = -65.3011573283104 | etot = -33.5644508112193 +858000 ekin = 16.9416544278078 | erot = 14.5662556875881 | epot = -65.0723609279221 | etot = -33.5644508125262 +859000 ekin = 16.6020780488435 | erot = 14.7225727576944 | epot = -64.8891016204952 | etot = -33.5644508139574 +860000 ekin = 16.2985125162571 | erot = 14.8641879517113 | epot = -64.7271512831937 | etot = -33.5644508152253 +861000 ekin = 16.0269335765221 | erot = 14.9734306263673 | epot = -64.5648150189461 | etot = -33.5644508160567 +862000 ekin = 15.7838145493149 | erot = 15.0388248736918 | epot = -64.3870902392667 | etot = -33.56445081626 +863000 ekin = 15.5670277401482 | erot = 15.0570872004078 | epot = -64.1885657563379 | etot = -33.5644508157819 +864000 ekin = 15.3762443264478 | erot = 15.033644902431 | epot = -63.9743400435875 | etot = -33.5644508147087 +865000 ekin = 15.2131876544491 | erot = 14.9816007278775 | epot = -63.7592391954458 | etot = -33.5644508131193 +866000 ekin = 15.0809818287742 | erot = 14.9194630000228 | epot = -63.5648956402705 | etot = -33.5644508114735 +867000 ekin = 14.9827726501217 | erot = 14.8683323276467 | epot = -63.4155557876376 | etot = -33.5644508098692 +868000 ekin = 14.92180112433 | erot = 14.8493296988562 | epot = -63.3355816316708 | etot = -33.5644508084847 +869000 ekin = 14.9010185116834 | erot = 14.8813223016375 | epot = -63.3467916207947 | etot = -33.5644508074738 +870000 ekin = 14.9227801761236 | erot = 14.9789108660607 | epot = -63.4661418491954 | etot = -33.5644508070111 +871000 ekin = 14.9884139356745 | erot = 15.1503817842349 | epot = -63.7032465271887 | etot = -33.5644508072793 +872000 ekin = 15.0976914319707 | erot = 15.3955923654522 | epot = -64.0577346058697 | etot = -33.5644508084468 +873000 ekin = 15.2480781387988 | erot = 15.7042636439283 | epot = -64.5167925933356 | etot = -33.5644508106085 +874000 ekin = 15.4340038873847 | erot = 16.0553561021191 | epot = -65.053810803158 | etot = -33.5644508136542 +875000 ekin = 15.6465534573556 | erot = 16.4187317070787 | epot = -65.6297359816455 | etot = -33.5644508172112 +876000 ekin = 15.8739222018982 | erot = 16.7595446909201 | epot = -66.1979177135255 | etot = -33.5644508207072 +877000 ekin = 16.1027155795467 | erot = 17.044494341634 | epot = -66.7116607447368 | etot = -33.5644508235561 +878000 ekin = 16.3197910454644 | erot = 17.2478151625915 | epot = -67.1320570334198 | etot = -33.5644508253639 +879000 ekin = 16.5138521394505 | erot = 17.3548092079704 | epot = -67.4331121735215 | etot = -33.5644508261006 +880000 ekin = 16.6772706623824 | erot = 17.3624918569347 | epot = -67.6042133449038 | etot = -33.5644508255867 +881000 ekin = 16.8080553798836 | erot = 17.278452226898 | epot = -67.6509584308199 | etot = -33.5644508240383 +882000 ekin = 16.9100399112771 | erot = 17.119022231693 | epot = -67.5935129646031 | etot = -33.564450821633 +883000 ekin = 16.9925721974834 | erot = 16.9073416506224 | epot = -67.4643646668128 | etot = -33.564450818707 +884000 ekin = 17.0687034065889 | erot = 16.6704808211346 | epot = -67.3036350435126 | etot = -33.5644508157892 +885000 ekin = 17.1519974191521 | erot = 16.4352378677741 | epot = -67.1516861003877 | etot = -33.5644508134615 +886000 ekin = 17.2529390367253 | erot = 16.2234313385346 | epot = -67.040821187416 | etot = -33.564450812156 +887000 ekin = 17.3762921605589 | erot = 16.0482363267111 | epot = -66.9889792992713 | etot = -33.5644508120014 +888000 ekin = 17.5203620939499 | erot = 15.912713009727 | epot = -66.9975259165121 | etot = -33.5644508128352 +889000 ekin = 17.6781644417429 | erot = 15.8105908033725 | epot = -67.0532060594389 | etot = -33.5644508143236 +890000 ekin = 17.8397117311843 | erot = 15.728545074795 | epot = -67.1327076214795 | etot = -33.5644508155002 +891000 ekin = 17.9946822356163 | erot = 15.6526652128514 | epot = -67.2117982661653 | etot = -33.5644508176976 +892000 ekin = 18.1331274108613 | erot = 15.5631846536331 | epot = -67.2607628839469 | etot = -33.5644508194524 +893000 ekin = 18.2472194923555 | erot = 15.4391901233243 | epot = -67.2508604363308 | etot = -33.5644508206509 +894000 ekin = 18.3321686592099 | erot = 15.2648175287635 | epot = -67.1614370091493 | etot = -33.5644508211759 +895000 ekin = 18.3862908731384 | erot = 15.0310128799806 | epot = -66.9817545740828 | etot = -33.5644508209639 +896000 ekin = 18.4109116125628 | erot = 14.7366844064177 | epot = -66.7120468390301 | etot = -33.5644508200496 +897000 ekin = 18.4100489982307 | erot = 14.38859264232 | epot = -66.3630924591407 | etot = -33.56445081859 +898000 ekin = 18.3898281603967 | erot = 13.9998000546359 | epot = -65.954079031856 | etot = -33.5644508168234 +899000 ekin = 18.3577139224559 | erot = 13.5871378078456 | epot = -65.5093025452924 | etot = -33.5644508149909 +900000 ekin = 18.3217786244971 | erot = 13.1685630401998 | epot = -65.0547924779573 | etot = -33.5644508132604 +901000 ekin = 18.2902589888584 | erot = 12.7612484281998 | epot = -64.6159582287385 | etot = -33.5644508116803 +902000 ekin = 18.2715810670069 | erot = 12.3808553817479 | epot = -64.2168872589334 | etot = -33.5644508101785 +903000 ekin = 18.2748902554657 | erot = 12.0419799131758 | epot = -63.8813209772404 | etot = -33.5644508085989 +904000 ekin = 18.310946079998 | erot = 11.759427353884 | epot = -63.6348242406376 | etot = -33.5644508067556 +905000 ekin = 18.3930925503139 | erot = 11.5498594883528 | epot = -63.5074028431725 | etot = -33.5644508045058 +906000 ekin = 18.5347341843358 | erot = 11.429567327747 | epot = -63.5287523170652 | etot = -33.5644508049824 +907000 ekin = 18.7414362451913 | erot = 11.4045037508022 | epot = -63.7103908004036 | etot = -33.5644508044102 +908000 ekin = 19.0194889718029 | erot = 11.4807236813719 | epot = -64.064663457795 | etot = -33.5644508046201 +909000 ekin = 19.3700614262796 | erot = 11.658960594413 | epot = -64.5934728263738 | etot = -33.5644508056812 +910000 ekin = 19.7882105287017 | erot = 11.9333322709223 | epot = -65.2859936069509 | etot = -33.5644508073268 +911000 ekin = 20.2647618472542 | erot = 12.2921701432016 | epot = -66.1213827995986 | etot = -33.5644508091428 +912000 ekin = 20.7894338989449 | erot = 12.7195983435702 | epot = -67.0734830529977 | etot = -33.5644508104826 +913000 ekin = 21.354185735415 | erot = 13.1939380972622 | epot = -68.1125746463993 | etot = -33.564450813722 +914000 ekin = 21.9410171539269 | erot = 13.6876167580563 | epot = -69.1930847298951 | etot = -33.564450817912 +915000 ekin = 22.5188846328755 | erot = 14.1693256791945 | epot = -70.2526611349299 | etot = -33.5644508228598 +916000 ekin = 23.0495496145354 | erot = 14.6035757237462 | epot = -71.2175761670584 | etot = -33.5644508287768 +917000 ekin = 23.4897289759918 | erot = 14.9539952313724 | epot = -72.008175040674 | etot = -33.5644508333098 +918000 ekin = 23.7939185234148 | erot = 15.197647321232 | epot = -72.5560167286604 | etot = -33.5644508840135 +919000 ekin = 23.6168045074412 | erot = 15.3655091430202 | epot = -72.5467644924926 | etot = -33.5644508420312 +920000 ekin = 23.165531585878 | erot = 15.5814764955082 | epot = -72.311458892293 | etot = -33.5644508109067 +921000 ekin = 22.8561009730671 | erot = 15.8041631721062 | epot = -72.2247150051872 | etot = -33.5644508600138 +922000 ekin = 22.440617199678 | erot = 15.7102388661218 | epot = -71.7153069039719 | etot = -33.5644508381722 +923000 ekin = 21.8145072438246 | erot = 15.4204628466349 | epot = -70.7994209206915 | etot = -33.564450830232 +924000 ekin = 21.089710612231 | erot = 15.1252102241701 | epot = -69.7793716556892 | etot = -33.5644508192881 +925000 ekin = 20.3778961082158 | erot = 14.899059611937 | epot = -68.8414065283879 | etot = -33.5644508082351 +926000 ekin = 19.7497733146689 | erot = 14.7841436062358 | epot = -68.0983677263129 | etot = -33.5644508054082 +927000 ekin = 19.2202389452663 | erot = 14.8057849810623 | epot = -67.590474728778 | etot = -33.5644508024493 +928000 ekin = 18.8098178358059 | erot = 14.9862994051908 | epot = -67.3605680408844 | etot = -33.5644507998878 +929000 ekin = 18.5263530322086 | erot = 15.3189513314309 | epot = -67.4097551810462 | etot = -33.5644508174067 +930000 ekin = 18.303158247999 | erot = 15.7144845731335 | epot = -67.5820936492334 | etot = -33.564450828101 +931000 ekin = 18.0528353467031 | erot = 16.092098150507 | epot = -67.7093843340348 | etot = -33.5644508368247 +932000 ekin = 17.7015072493782 | erot = 16.3874716011874 | epot = -67.6534296917457 | etot = -33.5644508411801 +933000 ekin = 17.2115757804696 | erot = 16.5716045694095 | epot = -67.3476311886972 | etot = -33.5644508388181 +934000 ekin = 16.5514003203334 | erot = 16.6395832223659 | epot = -66.755434444527 | etot = -33.5644509018278 +935000 ekin = 15.4338978862408 | erot = 16.4795973505328 | epot = -65.4779460700676 | etot = -33.564450833294 +936000 ekin = 14.2992444275143 | erot = 16.4524645705128 | epot = -64.3161597798994 | etot = -33.5644507818723 +937000 ekin = 13.59487740504 | erot = 16.8307081996587 | epot = -63.9900364163686 | etot = -33.5644508116699 +938000 ekin = 13.1600926964079 | erot = 17.3617572930203 | epot = -64.0863008623788 | etot = -33.5644508729506 +939000 ekin = 12.6302856058614 | erot = 17.6616475284688 | epot = -63.8563839239186 | etot = -33.5644507895884 +940000 ekin = 12.1844103645063 | erot = 17.9750890236239 | epot = -63.7239501782487 | etot = -33.5644507901185 +941000 ekin = 11.8736812756091 | erot = 18.3544207679051 | epot = -63.7925528359821 | etot = -33.5644507924678 +942000 ekin = 11.6856910076193 | erot = 18.7737996767542 | epot = -64.0239414802086 | etot = -33.5644507958351 +943000 ekin = 11.5993719915505 | erot = 19.1997647093009 | epot = -64.3635875002877 | etot = -33.5644507994363 +944000 ekin = 11.591116393097 | erot = 19.5969000254167 | epot = -64.7524672211801 | etot = -33.5644508026663 +945000 ekin = 11.6394594916683 | erot = 19.9326030632592 | epot = -65.1365133600576 | etot = -33.56445080513 +946000 ekin = 11.7278293647869 | erot = 20.1807231613466 | epot = -65.4730033327469 | etot = -33.5644508066135 +947000 ekin = 11.8456010910349 | erot = 20.3241537585671 | epot = -65.7342056566312 | etot = -33.5644508070293 +948000 ekin = 11.9879925905891 | erot = 20.3564922444528 | epot = -65.9089356414658 | etot = -33.564450806424 +949000 ekin = 12.1551997706618 | erot = 20.2822908926568 | epot = -66.0019414683021 | etot = -33.5644508049834 +950000 ekin = 12.3510408582428 | erot = 20.1156595852263 | epot = -66.0311512464897 | etot = -33.5644508030205 +951000 ekin = 12.5812930342184 | erot = 19.8773156458908 | epot = -66.0230594810216 | etot = -33.5644508009124 +952000 ekin = 12.8471183992429 | erot = 19.5848425527081 | epot = -65.9964117535253 | etot = -33.5644508015743 +953000 ekin = 13.1479143766235 | erot = 19.2558560123375 | epot = -65.9682211888452 | etot = -33.5644507998843 +954000 ekin = 13.4859607016749 | erot = 18.9116613752366 | epot = -65.9620728756609 | etot = -33.5644507987494 +955000 ekin = 13.8607396886139 | erot = 18.5688220608356 | epot = -65.9940125476709 | etot = -33.5644507982214 +956000 ekin = 14.2684790839254 | erot = 18.2386766853017 | epot = -66.0716065674655 | etot = -33.5644507982384 +957000 ekin = 14.7022261502645 | erot = 17.9280211817306 | epot = -66.1946981306621 | etot = -33.5644507986669 +958000 ekin = 15.1523557015762 | erot = 17.6404101744164 | epot = -66.3572166753395 | etot = -33.5644507993469 +959000 ekin = 15.6074014601803 | erot = 17.3776018534993 | epot = -66.5494541137976 | etot = -33.5644508001179 +960000 ekin = 16.0551055261351 | erot = 17.1408213325793 | epot = -66.7603776595324 | etot = -33.5644508008181 +961000 ekin = 16.483819511843 | erot = 16.9315994951715 | epot = -66.9798698083909 | etot = -33.5644508013764 +962000 ekin = 16.8831178337395 | erot = 16.7524507837121 | epot = -67.2000194191554 | etot = -33.5644508017038 +963000 ekin = 17.2446402411808 | erot = 16.6070592916238 | epot = -67.4161503345794 | etot = -33.5644508017749 +964000 ekin = 17.5626944186329 | erot = 16.5001400673231 | epot = -67.6272852875597 | etot = -33.5644508016037 +965000 ekin = 17.8343164080137 | erot = 16.4370960223934 | epot = -67.8358632316613 | etot = -33.5644508012542 +966000 ekin = 18.058881794858 | erot = 16.4234839407457 | epot = -68.0468165364294 | etot = -33.5644508008257 +967000 ekin = 18.2373393553309 | erot = 16.4643418581003 | epot = -68.2661320138667 | etot = -33.5644508004355 +968000 ekin = 18.3712253334182 | erot = 16.5634469055311 | epot = -68.4991230391516 | etot = -33.5644508002023 +969000 ekin = 18.4616731642916 | erot = 16.7225928674224 | epot = -68.748716831933 | etot = -33.564450800219 +970000 ekin = 18.508642391898 | erot = 16.9409874226402 | epot = -69.014080615083 | etot = -33.5644508005448 +971000 ekin = 18.5105217351456 | erot = 17.2148322274807 | epot = -69.2898047638157 | etot = -33.5644508011893 +972000 ekin = 18.4641879057989 | erot = 17.5371342370508 | epot = -69.5657729449732 | etot = -33.5644508021236 +973000 ekin = 18.3654967925945 | erot = 17.8977436591339 | epot = -69.8276912550097 | etot = -33.5644508032813 +974000 ekin = 18.2101154179932 | erot = 18.2835968472234 | epot = -70.0581630697874 | etot = -33.5644508045708 +975000 ekin = 17.9945660115437 | erot = 18.6791515809232 | epot = -70.2381683983514 | etot = -33.5644508058845 +976000 ekin = 17.7173305275788 | erot = 19.0670257035496 | epot = -70.3488070382366 | etot = -33.5644508071083 +977000 ekin = 17.3798453157079 | erot = 19.4288693588492 | epot = -70.3731654826817 | etot = -33.5644508081246 +978000 ekin = 16.9872046651528 | erot = 19.7465105308244 | epot = -70.2981660048043 | etot = -33.5644508088271 +979000 ekin = 16.5484156632796 | erot = 20.0033999568713 | epot = -70.1162664292717 | etot = -33.5644508091207 +980000 ekin = 16.0760394561679 | erot = 20.1863036337654 | epot = -69.8267938958194 | etot = -33.5644508058861 +981000 ekin = 15.5958799206067 | erot = 20.2892058118436 | epot = -69.4495365390975 | etot = -33.5644508066472 +982000 ekin = 15.0884229209118 | erot = 20.3042917721005 | epot = -68.9571655433623 | etot = -33.56445085035 +983000 ekin = 14.6278058930741 | erot = 20.1974254363095 | epot = -68.3896821374305 | etot = -33.5644508080469 +984000 ekin = 14.4857180537849 | erot = 20.0570072753869 | epot = -68.1071761999148 | etot = -33.5644508707431 +985000 ekin = 14.2080884745897 | erot = 19.919276344842 | epot = -67.6918156218487 | etot = -33.564450802417 +986000 ekin = 13.9758844712272 | erot = 19.8429645358536 | epot = -67.3832998071099 | etot = -33.5644508000291 +987000 ekin = 13.8444879396752 | erot = 19.8435554330973 | epot = -67.2524941798934 | etot = -33.5644508071209 +988000 ekin = 13.7899575635179 | erot = 19.8765535654025 | epot = -67.2309619340325 | etot = -33.5644508051121 +989000 ekin = 13.7826987510727 | erot = 19.9896359806756 | epot = -67.3367855381806 | etot = -33.5644508064323 +990000 ekin = 13.8064597723693 | erot = 20.1866383120656 | epot = -67.5575488929868 | etot = -33.5644508085519 +991000 ekin = 13.844476200064 | erot = 20.4553568023019 | epot = -67.8642838132361 | etot = -33.5644508108702 +992000 ekin = 13.8831356334462 | erot = 20.7777558499506 | epot = -68.2253422960729 | etot = -33.5644508126761 +993000 ekin = 13.9170731635836 | erot = 21.135407615501 | epot = -68.6169315925055 | etot = -33.564450813421 +994000 ekin = 13.9526839660428 | erot = 21.5142214171928 | epot = -69.0313561961371 | etot = -33.5644508129016 +995000 ekin = 14.0087176813023 | erot = 21.9069609070435 | epot = -69.480129399738 | etot = -33.5644508113922 +996000 ekin = 14.1134296875285 | erot = 22.3130050689718 | epot = -69.9908855656615 | etot = -33.5644508091613 +997000 ekin = 14.3000196822843 | erot = 22.7364207784144 | epot = -70.6008912675636 | etot = -33.5644508068649 +998000 ekin = 14.6010980656079 | erot = 23.1830420844189 | epot = -71.3485909550456 | etot = -33.5644508050188 +999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 +1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 +Loop time of 17.9925 on 1 procs for 1000000 steps with 16 atoms + +Performance: 81.922 ns/day, 0.293 hours/ns, 55578.741 timesteps/s, 889.260 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.919 | 14.919 | 14.919 | 0.0 | 82.92 +Bond | 0.66748 | 0.66748 | 0.66748 | 0.0 | 3.71 +Neigh | 0.007146 | 0.007146 | 0.007146 | 0.0 | 0.04 +Comm | 0.24907 | 0.24907 | 0.24907 | 0.0 | 1.38 +Output | 0.173 | 0.173 | 0.173 | 0.0 | 0.96 +Modify | 1.6962 | 1.6962 | 1.6962 | 0.0 | 9.43 +Other | | 0.2809 | | | 1.56 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..7f5a424467 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxrna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041998 | etot = -33.5644496937295 +2000 ekin = 16.6191649168147 | erot = 16.5684372137643 | epot = -66.7520518221219 | etot = -33.5644496915429 +3000 ekin = 16.9230904408654 | erot = 16.5204480451832 | epot = -67.0079881759691 | etot = -33.5644496899204 +4000 ekin = 17.2772162612591 | erot = 16.49867929322 | epot = -67.3403452437715 | etot = -33.5644496892924 +5000 ekin = 17.6866959075726 | erot = 16.5050138456572 | epot = -67.7561594428204 | etot = -33.5644496895906 +6000 ekin = 18.1531343302964 | erot = 16.5325161302815 | epot = -68.2501001506509 | etot = -33.564449690073 +7000 ekin = 18.680653493314 | erot = 16.5738535187235 | epot = -68.8189567014344 | etot = -33.5644496893969 +8000 ekin = 19.2766528199695 | erot = 16.6261515879628 | epot = -69.4672540969553 | etot = -33.564449689023 +9000 ekin = 19.9461490397319 | erot = 16.6908475985738 | epot = -70.201446326231 | etot = -33.5644496879253 +10000 ekin = 20.6973181248474 | erot = 16.7772960438528 | epot = -71.039063854854 | etot = -33.5644496861538 +11000 ekin = 21.539522624792 | erot = 16.9014209971989 | epot = -72.0053933083053 | etot = -33.5644496863144 +12000 ekin = 22.4717498465051 | erot = 17.0791755563662 | epot = -73.1153750880493 | etot = -33.5644496851781 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816828 | etot = -33.5644496847026 +14000 ekin = 24.6044210071246 | erot = 17.6425688028838 | epot = -75.8114394947881 | etot = -33.5644496847798 +15000 ekin = 25.7999389267744 | erot = 18.0453525578634 | epot = -77.4097411694886 | etot = -33.5644496848508 +16000 ekin = 27.0739775537123 | erot = 18.5361142332912 | epot = -79.1745414730767 | etot = -33.5644496860731 +17000 ekin = 28.4119581304118 | erot = 19.1137262760959 | epot = -81.0901340949635 | etot = -33.5644496884557 +18000 ekin = 29.7909545183303 | erot = 19.7704759932755 | epot = -83.1258802031785 | etot = -33.5644496915727 +19000 ekin = 31.1831510307732 | erot = 20.4915974540495 | epot = -85.2391981805601 | etot = -33.5644496957374 +20000 ekin = 32.5560965367943 | erot = 21.2528351748734 | epot = -87.3733814125724 | etot = -33.5644497009047 +21000 ekin = 33.868330987566 | erot = 22.0156446407476 | epot = -89.4484253379455 | etot = -33.5644497096318 +22000 ekin = 35.0747510230858 | erot = 22.7306302808711 | epot = -91.3698310187509 | etot = -33.564449714794 +23000 ekin = 36.1427935644227 | erot = 23.3543658008634 | epot = -93.0616090845426 | etot = -33.5644497192564 +24000 ekin = 37.0484240543211 | erot = 23.8536351256838 | epot = -94.4665089004161 | etot = -33.5644497204113 +25000 ekin = 37.7873483857427 | erot = 24.2156130941775 | epot = -95.5674111990494 | etot = -33.5644497191292 +26000 ekin = 38.3695951222899 | erot = 24.4472028227103 | epot = -96.3812476612834 | etot = -33.5644497162832 +27000 ekin = 38.8142451991145 | erot = 24.5696496438673 | epot = -96.9483445558084 | etot = -33.5644497128266 +28000 ekin = 39.1436511594781 | erot = 24.6108705414904 | epot = -97.3189714104584 | etot = -33.5644497094899 +29000 ekin = 39.3799077053091 | erot = 24.5987493007977 | epot = -97.5431067127119 | etot = -33.5644497066052 +30000 ekin = 39.5437187767927 | erot = 24.5572061990977 | epot = -97.6653746802842 | etot = -33.5644497043938 +31000 ekin = 39.6556538792225 | erot = 24.5025482878245 | epot = -97.7226518696582 | etot = -33.5644497026112 +32000 ekin = 39.7376908979144 | erot = 24.4447365565287 | epot = -97.7468771552201 | etot = -33.5644497007771 +33000 ekin = 39.8178410436037 | erot = 24.3917276701332 | epot = -97.7740184125884 | etot = -33.5644496988515 +34000 ekin = 39.927618714488 | erot = 24.3494773308408 | epot = -97.8415457422131 | etot = -33.5644496968843 +35000 ekin = 40.0972017271435 | erot = 24.3220925820223 | epot = -97.9837440042509 | etot = -33.564449695085 +36000 ekin = 40.3554758289768 | erot = 24.3121132861349 | epot = -98.2320388089531 | etot = -33.5644496938414 +37000 ekin = 40.7253172241835 | erot = 24.319453116459 | epot = -98.6092200342501 | etot = -33.5644496936077 +38000 ekin = 41.2184614577313 | erot = 24.3399425110989 | epot = -99.1228536635565 | etot = -33.5644496947263 +39000 ekin = 41.8315835745705 | erot = 24.3642621379391 | epot = -99.7602954097928 | etot = -33.5644496972833 +40000 ekin = 42.5444333388241 | erot = 24.3777906096182 | epot = -100.486673649662 | etot = -33.5644497012195 +41000 ekin = 43.3221534386097 | erot = 24.3619359806971 | epot = -101.248539124814 | etot = -33.5644497055069 +42000 ekin = 44.1232219530953 | erot = 24.2968159626988 | epot = -101.984487625362 | etot = -33.564449709568 +43000 ekin = 44.904300844132 | erot = 24.1647850477408 | epot = -102.633535604778 | etot = -33.5644497129052 +44000 ekin = 45.6258073685734 | erot = 23.9537754776322 | epot = -103.144032561023 | etot = -33.5644497148173 +45000 ekin = 46.2557013508695 | erot = 23.6596129163771 | epot = -103.479763983876 | etot = -33.5644497166297 +46000 ekin = 46.7711396854538 | erot = 23.2746461161496 | epot = -103.610235519163 | etot = -33.5644497175596 +47000 ekin = 47.1576706465393 | erot = 22.7983985986729 | epot = -103.520518961432 | etot = -33.5644497162194 +48000 ekin = 47.4067411848207 | erot = 22.2418927069086 | epot = -103.213083606725 | etot = -33.5644497149953 +49000 ekin = 47.5134307536654 | erot = 21.6212608371917 | epot = -102.69914130377 | etot = -33.564449712913 +50000 ekin = 47.4750496002015 | erot = 20.9637753825402 | epot = -102.0032746914 | etot = -33.5644497086583 +51000 ekin = 47.2893433305643 | erot = 20.3140174296325 | epot = -101.167810469159 | etot = -33.5644497089619 +52000 ekin = 46.9527474071891 | erot = 19.6808685522296 | epot = -100.198065668178 | etot = -33.5644497087591 +53000 ekin = 46.4669221029446 | erot = 19.0628634962124 | epot = -99.0942353064246 | etot = -33.5644497072675 +54000 ekin = 45.8347987943741 | erot = 18.4752794596828 | epot = -97.8745279599047 | etot = -33.5644497058478 +55000 ekin = 45.0590316628642 | erot = 17.9341671577877 | epot = -96.5576485255772 | etot = -33.5644497049254 +56000 ekin = 44.1409291390466 | erot = 17.4520797326575 | epot = -95.1574585762252 | etot = -33.5644497045211 +57000 ekin = 43.0792908324229 | erot = 17.0373342694525 | epot = -93.6810748066133 | etot = -33.5644497047379 +58000 ekin = 41.8704923540616 | erot = 16.6939394056078 | epot = -92.1288814650828 | etot = -33.5644497054134 +59000 ekin = 40.5509408803243 | erot = 16.4316140927963 | epot = -90.5470046657502 | etot = -33.5644496926296 +60000 ekin = 39.1975830612683 | erot = 16.2583411314117 | epot = -89.0203738856281 | etot = -33.564449692948 +61000 ekin = 35.7114984384268 | erot = 15.7928074869535 | epot = -85.0687559055495 | etot = -33.5644499801692 +62000 ekin = 34.7372517506983 | erot = 15.8094409096042 | epot = -84.1111427027985 | etot = -33.564450042496 +63000 ekin = 35.8178089566995 | erot = 16.1653492511937 | epot = -85.5476088513059 | etot = -33.5644506434127 +64000 ekin = 34.8692363703958 | erot = 16.1670101597179 | epot = -84.6006971860838 | etot = -33.5644506559701 +65000 ekin = 33.846449455545 | erot = 16.1402632189654 | epot = -83.5511633293456 | etot = -33.5644506548352 +66000 ekin = 32.7636419796978 | erot = 16.0751240440806 | epot = -82.4032166770508 | etot = -33.5644506532724 +67000 ekin = 31.6420680628897 | erot = 15.970564295673 | epot = -81.1770830093356 | etot = -33.5644506507729 +68000 ekin = 30.5061166759974 | erot = 15.8342590047108 | epot = -79.904826328435 | etot = -33.5644506477268 +69000 ekin = 29.3793899831146 | erot = 15.6784092891742 | epot = -78.6222499180456 | etot = -33.5644506457568 +70000 ekin = 28.2842777970645 | erot = 15.5192251789786 | epot = -77.3679536187083 | etot = -33.5644506426651 +71000 ekin = 27.2428007223146 | erot = 15.3775924468384 | epot = -76.1848438089721 | etot = -33.5644506398192 +72000 ekin = 26.2738583640503 | erot = 15.2738682128135 | epot = -75.1121772142993 | etot = -33.5644506374354 +73000 ekin = 25.3929266243352 | erot = 15.2252389252993 | epot = -74.1826161852624 | etot = -33.5644506356278 +74000 ekin = 24.6118800235924 | erot = 15.2440811522979 | epot = -73.4204118109397 | etot = -33.5644506350493 +75000 ekin = 23.9285421197386 | erot = 15.2937064902862 | epot = -72.7866996078894 | etot = -33.5644509978646 +76000 ekin = 23.6014258497366 | erot = 14.5530249139085 | epot = -71.7189013877723 | etot = -33.5644506241273 +77000 ekin = 24.0021186681998 | erot = 14.6672556253499 | epot = -72.2338249120015 | etot = -33.5644506184517 +78000 ekin = 23.7667117018473 | erot = 14.8821032755388 | epot = -72.2132655967964 | etot = -33.5644506194103 +79000 ekin = 23.6362408803455 | erot = 15.1573231058556 | epot = -72.3580146069965 | etot = -33.5644506207955 +80000 ekin = 23.6008292998183 | erot = 15.4801164769237 | epot = -72.6453963992505 | etot = -33.5644506225085 +81000 ekin = 23.6479278988512 | erot = 15.8366782045229 | epot = -73.0490567276813 | etot = -33.5644506243072 +82000 ekin = 23.763195852744 | erot = 16.2135577483195 | epot = -73.541204227137 | etot = -33.5644506260735 +83000 ekin = 23.93133805131 | erot = 16.5989137528028 | epot = -74.0947024318273 | etot = -33.5644506277145 +84000 ekin = 24.1405337461498 | erot = 16.9832739889214 | epot = -74.6882583637893 | etot = -33.5644506287181 +85000 ekin = 24.3851366362468 | erot = 17.3594190811792 | epot = -75.3090063475356 | etot = -33.5644506301095 +86000 ekin = 24.6499622429188 | erot = 17.7229731863038 | epot = -75.937386060464 | etot = -33.5644506312414 +87000 ekin = 24.9195866966175 | erot = 18.0734917202536 | epot = -76.5575290489239 | etot = -33.5644506320529 +88000 ekin = 25.1793742014134 | erot = 18.4146339772087 | epot = -77.1584588111687 | etot = -33.5644506325466 +89000 ekin = 25.4156568494637 | erot = 18.753968669385 | epot = -77.7340761514942 | etot = -33.5644506326455 +90000 ekin = 25.6096840035671 | erot = 19.1040901404621 | epot = -78.2782247770918 | etot = -33.5644506330626 +91000 ekin = 25.7348417969792 | erot = 19.4865010462193 | epot = -78.7857934757851 | etot = -33.5644506325866 +92000 ekin = 25.7824117490222 | erot = 19.9168308436387 | epot = -79.2636932257648 | etot = -33.5644506331039 +93000 ekin = 25.7436484203088 | erot = 20.4015276208854 | epot = -79.7096266744372 | etot = -33.564450633243 +94000 ekin = 25.6107487399104 | erot = 20.949881961115 | epot = -80.1250813341981 | etot = -33.5644506331727 +95000 ekin = 25.3788454256131 | erot = 21.5718811146881 | epot = -80.5151771730697 | etot = -33.5644506327685 +96000 ekin = 25.0476635684687 | erot = 22.2778886106639 | epot = -80.8900028110571 | etot = -33.5644506319245 +97000 ekin = 24.6228037012584 | erot = 23.0785820232847 | epot = -81.2658363557742 | etot = -33.564450631231 +98000 ekin = 24.1163650303316 | erot = 23.980262455687 | epot = -81.6610781157268 | etot = -33.5644506297082 +99000 ekin = 23.5467601995482 | erot = 24.9897227937605 | epot = -82.1009336213136 | etot = -33.5644506280048 +100000 ekin = 22.9377076830221 | erot = 26.112544428779 | epot = -82.6147027382293 | etot = -33.5644506264282 +101000 ekin = 22.3162402354096 | erot = 27.3495277986626 | epot = -83.2302186594371 | etot = -33.5644506253649 +102000 ekin = 21.7099673799529 | erot = 28.6941289887159 | epot = -83.9685469938564 | etot = -33.5644506251876 +103000 ekin = 21.1440927333112 | erot = 30.1304131051784 | epot = -84.8389564645821 | etot = -33.5644506260925 +104000 ekin = 20.639036073264 | erot = 31.6318076720505 | epot = -85.8352943737208 | etot = -33.5644506284063 +105000 ekin = 20.2097356177992 | erot = 33.155951127779 | epot = -86.9301373769384 | etot = -33.5644506313601 +106000 ekin = 19.8659962936204 | erot = 34.6591523175009 | epot = -88.0895992441982 | etot = -33.5644506330769 +107000 ekin = 19.6196926152642 | erot = 36.1003389899193 | epot = -89.2844822415487 | etot = -33.5644506363652 +108000 ekin = 19.4737764770437 | erot = 37.4404659122968 | epot = -90.4786930287769 | etot = -33.5644506394364 +109000 ekin = 19.4257211237998 | erot = 38.6395727467532 | epot = -91.6297445157463 | etot = -33.5644506451932 +110000 ekin = 19.4643317381198 | erot = 39.6495422786743 | epot = -92.6783246653681 | etot = -33.564450648574 +111000 ekin = 19.5812097010477 | erot = 40.4340503208624 | epot = -93.5797106732505 | etot = -33.5644506513404 +112000 ekin = 19.7688752467926 | erot = 40.9641614007962 | epot = -94.297487301236 | etot = -33.5644506536472 +113000 ekin = 20.0199352606443 | erot = 41.2235617686336 | epot = -94.8079476827577 | etot = -33.5644506534798 +114000 ekin = 20.3316783135453 | erot = 41.2208106095024 | epot = -95.1169395739077 | etot = -33.56445065086 +115000 ekin = 20.7092934859803 | erot = 40.9902193450322 | epot = -95.2639634785888 | etot = -33.5644506475763 +116000 ekin = 21.1584070130043 | erot = 40.5711692188877 | epot = -95.2940268780899 | etot = -33.5644506461979 +117000 ekin = 21.6717401642267 | erot = 40.0068194492192 | epot = -95.2430102574592 | etot = -33.5644506440133 +118000 ekin = 22.2304498749665 | erot = 39.3449170916981 | epot = -95.1398176087205 | etot = -33.5644506420559 +119000 ekin = 22.8040322747498 | erot = 38.6279078104772 | epot = -94.9963907285437 | etot = -33.5644506433167 +120000 ekin = 23.3636455910773 | erot = 37.8733163419346 | epot = -94.8014125775743 | etot = -33.5644506445623 +121000 ekin = 23.8883342479557 | erot = 37.0853024873734 | epot = -94.5380873807793 | etot = -33.5644506454502 +122000 ekin = 24.3628295450724 | erot = 36.2617521254169 | epot = -94.1890323184744 | etot = -33.5644506479851 +123000 ekin = 24.7728939422973 | erot = 35.3896441641822 | epot = -93.7269887541634 | etot = -33.564450647684 +124000 ekin = 25.1206142173503 | erot = 34.4655545655721 | epot = -93.1506194284831 | etot = -33.5644506455608 +125000 ekin = 25.4216604350096 | erot = 33.503516320942 | epot = -92.4896273979272 | etot = -33.5644506419756 +126000 ekin = 25.6927735129487 | erot = 32.5281184075612 | epot = -91.7853425611144 | etot = -33.5644506406046 +127000 ekin = 25.9460883081157 | erot = 31.5650113724921 | epot = -91.0755503181686 | etot = -33.5644506375608 +128000 ekin = 26.1993872383113 | erot = 30.6366650539312 | epot = -90.4005029275328 | etot = -33.5644506352904 +129000 ekin = 26.4652741312988 | erot = 29.761033950875 | epot = -89.790758715097 | etot = -33.5644506329232 +130000 ekin = 26.7486727551143 | erot = 28.9506137583675 | epot = -89.2637371464425 | etot = -33.5644506329608 +131000 ekin = 27.0469092028967 | erot = 28.2034442942545 | epot = -88.8148041302784 | etot = -33.5644506331273 +132000 ekin = 27.354287486523 | erot = 27.516081388701 | epot = -88.4348195084624 | etot = -33.5644506332384 +133000 ekin = 27.6627378161327 | erot = 26.888810791231 | epot = -88.1159992405597 | etot = -33.564450633196 +134000 ekin = 27.967292318186 | erot = 26.3214524159643 | epot = -87.8531953671446 | etot = -33.5644506329943 +135000 ekin = 28.2641150378973 | erot = 25.8141340320123 | epot = -87.6426997025848 | etot = -33.5644506326751 +136000 ekin = 28.5509978141275 | erot = 25.3673179322137 | epot = -87.4827663786045 | etot = -33.5644506322633 +137000 ekin = 28.8259159092095 | erot = 24.9801644637669 | epot = -87.3705310053013 | etot = -33.5644506323249 +138000 ekin = 29.0842610649225 | erot = 24.6492546073972 | epot = -87.2979663044031 | etot = -33.5644506320834 +139000 ekin = 29.3272222877147 | erot = 24.3700782380114 | epot = -87.2617511574221 | etot = -33.5644506316961 +140000 ekin = 29.5579798491409 | erot = 24.1376580585839 | epot = -87.2600885391577 | etot = -33.5644506314329 +141000 ekin = 29.7799846346147 | erot = 23.946242993064 | epot = -87.2906782589293 | etot = -33.5644506312505 +142000 ekin = 29.9959841884821 | erot = 23.7899704636108 | epot = -87.3504052832972 | etot = -33.5644506312043 +143000 ekin = 30.20703491277 | erot = 23.6632996950733 | epot = -87.4347852391637 | etot = -33.5644506313204 +144000 ekin = 30.411884002902 | erot = 23.5613798569439 | epot = -87.537714491437 | etot = -33.564450631591 +145000 ekin = 30.606845687222 | erot = 23.4803656669174 | epot = -87.6516619861197 | etot = -33.5644506319804 +146000 ekin = 30.786123077816 | erot = 23.4176420010831 | epot = -87.7682157113377 | etot = -33.5644506324387 +147000 ekin = 30.9424364770354 | erot = 23.3719366394343 | epot = -87.878823749381 | etot = -33.5644506329113 +148000 ekin = 31.0677916134895 | erot = 23.343321608025 | epot = -87.9755638548643 | etot = -33.5644506333498 +149000 ekin = 31.1542520331538 | erot = 23.3331254537238 | epot = -88.0518281205882 | etot = -33.5644506337106 +150000 ekin = 31.1946418128191 | erot = 23.3437996409618 | epot = -88.1028920877408 | etot = -33.5644506339599 +151000 ekin = 31.183806383935 | erot = 23.3785936220274 | epot = -88.1268506398047 | etot = -33.5644506338423 +152000 ekin = 31.1202290278342 | erot = 23.4412183836801 | epot = -88.1258980452558 | etot = -33.5644506337415 +153000 ekin = 31.0032553217694 | erot = 23.5372189789098 | epot = -88.1049249338573 | etot = -33.5644506331782 +154000 ekin = 30.8354559406818 | erot = 23.6729952127027 | epot = -88.0729017863056 | etot = -33.5644506329211 +155000 ekin = 30.6186135870613 | erot = 23.8551009557717 | epot = -88.0381651751801 | etot = -33.564450632347 +156000 ekin = 30.3571457582689 | erot = 24.0914721103803 | epot = -88.0130685002393 | etot = -33.5644506315902 +157000 ekin = 30.057410850046 | erot = 24.3907046676107 | epot = -88.012566148493 | etot = -33.5644506308362 +158000 ekin = 29.7256756923437 | erot = 24.762556719639 | epot = -88.0526830421884 | etot = -33.5644506302057 +159000 ekin = 29.3667041508031 | erot = 25.2124449846246 | epot = -88.1435997656418 | etot = -33.5644506302141 +160000 ekin = 28.9829375848383 | erot = 25.7406189361283 | epot = -88.2880071520223 | etot = -33.5644506310558 +161000 ekin = 28.5708031098758 | erot = 26.3449808633592 | epot = -88.4802346049617 | etot = -33.5644506317267 +162000 ekin = 28.1278607476191 | erot = 27.0188065006254 | epot = -88.7111178809976 | etot = -33.564450632753 +163000 ekin = 27.6515523776561 | erot = 27.7508923428494 | epot = -88.9668953542198 | etot = -33.5644506337143 +164000 ekin = 27.1398166575548 | erot = 28.5265897115537 | epot = -89.2308570046245 | etot = -33.564450635516 +165000 ekin = 26.59018012942 | erot = 29.3236809534503 | epot = -89.4783117201368 | etot = -33.5644506372666 +166000 ekin = 26.0027550424038 | erot = 30.1148491025895 | epot = -89.6820547838353 | etot = -33.564450638842 +167000 ekin = 25.3815734826451 | erot = 30.8714146428701 | epot = -89.8174387656406 | etot = -33.5644506401255 +168000 ekin = 24.7338280126237 | erot = 31.5656853660197 | epot = -89.8639640196521 | etot = -33.5644506410087 +169000 ekin = 24.0691061638315 | erot = 32.1733410341242 | epot = -89.8068978394117 | etot = -33.564450641456 +170000 ekin = 23.3986380903856 | erot = 32.6761770397929 | epot = -89.6392657713649 | etot = -33.5644506411864 +171000 ekin = 22.7350947047576 | erot = 33.0649339609238 | epot = -89.3644793058787 | etot = -33.5644506401972 +172000 ekin = 22.0927595064345 | erot = 33.3397459263048 | epot = -88.9969560711814 | etot = -33.5644506384421 +173000 ekin = 21.4881436133131 | erot = 33.5098602953131 | epot = -88.5624545444177 | etot = -33.5644506357915 +174000 ekin = 20.9424106184029 | erot = 33.5950638981387 | epot = -88.1019251458152 | etot = -33.5644506292736 +175000 ekin = 20.4887725385188 | erot = 33.6332952588445 | epot = -87.6865184248663 | etot = -33.5644506275031 +176000 ekin = 20.1459992745576 | erot = 33.6413286939825 | epot = -87.351778594707 | etot = -33.564450626167 +177000 ekin = 19.9273952403355 | erot = 33.6264319072463 | epot = -87.1182777732003 | etot = -33.5644506256185 +178000 ekin = 19.8405268115202 | erot = 33.5862782738567 | epot = -86.9912557124967 | etot = -33.5644506271198 +179000 ekin = 19.8828425829329 | erot = 33.5043404166444 | epot = -86.9516336276337 | etot = -33.5644506280564 +180000 ekin = 20.0524881206169 | erot = 33.3671042345424 | epot = -86.9840429849014 | etot = -33.5644506297421 +181000 ekin = 20.3414841297263 | erot = 33.1581782006462 | epot = -87.0641129622371 | etot = -33.5644506318646 +182000 ekin = 20.7352057198159 | erot = 32.8612622822523 | epot = -87.1609186361345 | etot = -33.5644506340663 +183000 ekin = 21.2137106223586 | erot = 32.4647477949406 | epot = -87.2429090531987 | etot = -33.5644506358994 +184000 ekin = 21.7537587720613 | erot = 31.9655803613327 | epot = -87.2837897705835 | etot = -33.5644506371895 +185000 ekin = 22.3286746031838 | erot = 31.3708022039154 | epot = -87.263927444786 | etot = -33.5644506376868 +186000 ekin = 22.9115100132845 | erot = 30.6990331536428 | epot = -87.1749938042474 | etot = -33.5644506373201 +187000 ekin = 23.4775030152572 | erot = 29.9792070479707 | epot = -87.0211606994407 | etot = -33.5644506362127 +188000 ekin = 24.0059463479901 | erot = 29.2469949106332 | epot = -86.8173918933289 | etot = -33.5644506347057 +189000 ekin = 24.4809955944174 | erot = 28.5392131436642 | epot = -86.5846593713795 | etot = -33.5644506332979 +190000 ekin = 24.8911658073071 | erot = 27.8871249849441 | epot = -86.3427414247871 | etot = -33.5644506325359 +191000 ekin = 25.2275609419512 | erot = 27.3101259966536 | epot = -86.1021375715765 | etot = -33.5644506329717 +192000 ekin = 25.4831011426741 | erot = 26.8121375634346 | epot = -85.8596893403555 | etot = -33.5644506342468 +193000 ekin = 25.2930335715097 | erot = 26.641089195829 | epot = -85.4985734034392 | etot = -33.5644506361005 +194000 ekin = 25.0352601614021 | erot = 26.652526548361 | epot = -85.2522373921847 | etot = -33.5644506824216 +195000 ekin = 25.0363508840831 | erot = 26.2378500699574 | epot = -84.838651623646 | etot = -33.5644506696055 +196000 ekin = 24.9648942549683 | erot = 25.7868302418778 | epot = -84.3161751669049 | etot = -33.5644506700588 +197000 ekin = 24.8200850732436 | erot = 25.3002719383815 | epot = -83.684807680627 | etot = -33.5644506690019 +198000 ekin = 24.6172884588533 | erot = 24.7762496503829 | epot = -82.957988775829 | etot = -33.5644506665928 +199000 ekin = 24.3770483830299 | erot = 24.2259949153857 | epot = -82.1674939619529 | etot = -33.5644506635372 +200000 ekin = 24.122436002035 | erot = 23.6691820640912 | epot = -81.3560687261623 | etot = -33.5644506600361 +201000 ekin = 23.8775516468524 | erot = 23.129174398578 | epot = -80.5711767022531 | etot = -33.5644506568227 +202000 ekin = 23.6646103059802 | erot = 22.6276096876317 | epot = -79.856670647895 | etot = -33.5644506542831 +203000 ekin = 23.5017139925634 | erot = 22.1809863327408 | epot = -79.2471509779163 | etot = -33.5644506526121 +204000 ekin = 23.4012931943709 | erot = 21.7992926193403 | epot = -78.7650364652273 | etot = -33.564450651516 +205000 ekin = 23.3698442687857 | erot = 21.4883950765935 | epot = -78.4226899967305 | etot = -33.5644506513513 +206000 ekin = 23.4080277663952 | erot = 21.2503388252223 | epot = -78.222817243383 | etot = -33.5644506517654 +207000 ekin = 23.510672424505 | erot = 21.0828853352514 | epot = -78.1580084122941 | etot = -33.5644506525377 +208000 ekin = 23.668353418069 | erot = 20.9827921925506 | epot = -78.2155962640904 | etot = -33.5644506534708 +209000 ekin = 23.8319531636404 | erot = 20.8686960092894 | epot = -78.2650998050505 | etot = -33.5644506321207 +210000 ekin = 24.1634900876545 | erot = 20.8246815259943 | epot = -78.5526222834943 | etot = -33.5644506698455 +211000 ekin = 24.4545474929207 | erot = 20.8320949387518 | epot = -78.8510930934304 | etot = -33.564450661758 +212000 ekin = 24.7210588847004 | erot = 20.8889178093638 | epot = -79.1744273565512 | etot = -33.564450662487 +213000 ekin = 24.9762555918736 | erot = 20.995657067092 | epot = -79.5363633251364 | etot = -33.5644506661708 +214000 ekin = 25.2054830046564 | erot = 21.1345527593257 | epot = -79.904486431005 | etot = -33.5644506670229 +215000 ekin = 25.4055444850595 | erot = 21.2948000239986 | epot = -80.2647951766001 | etot = -33.564450667542 +216000 ekin = 25.5773395550173 | erot = 21.4659469017842 | epot = -80.6077371248694 | etot = -33.5644506680679 +217000 ekin = 25.7224226234168 | erot = 21.6383314527717 | epot = -80.9252047446809 | etot = -33.5644506684925 +218000 ekin = 25.8456307141236 | erot = 21.7996006617657 | epot = -81.2096820449196 | etot = -33.5644506690303 +219000 ekin = 25.9524523541736 | erot = 21.9358336225136 | epot = -81.4527366463228 | etot = -33.5644506696356 +220000 ekin = 26.0480501371294 | erot = 22.0331400323276 | epot = -81.6456408394172 | etot = -33.5644506699602 +221000 ekin = 26.1377559921142 | erot = 22.0801399062462 | epot = -81.7823465685532 | etot = -33.5644506701928 +222000 ekin = 26.2262421157048 | erot = 22.0692633440543 | epot = -81.859956129764 | etot = -33.564450670005 +223000 ekin = 26.3184403630266 | erot = 21.9982474658049 | epot = -81.8811384982253 | etot = -33.5644506693938 +224000 ekin = 26.4171271373519 | erot = 21.8710288815675 | epot = -81.8526066880913 | etot = -33.5644506691719 +225000 ekin = 26.5225389104719 | erot = 21.6965423523057 | epot = -81.7835319309085 | etot = -33.5644506681309 +226000 ekin = 26.7157923548783 | erot = 21.3119214437842 | epot = -81.5921644821736 | etot = -33.5644506835112 +227000 ekin = 27.2484396437764 | erot = 20.6374955149859 | epot = -81.4503858460509 | etot = -33.5644506872886 +228000 ekin = 27.5078528971482 | erot = 20.2748179574152 | epot = -81.3471215226765 | etot = -33.564450668113 +229000 ekin = 27.6312830550944 | erot = 19.9858964954709 | epot = -81.1816302175473 | etot = -33.564450666982 +230000 ekin = 27.7676058404246 | erot = 19.7189438600613 | epot = -81.0510003675302 | etot = -33.5644506670444 +231000 ekin = 27.9171898995783 | erot = 19.4851196432287 | epot = -80.9667602108582 | etot = -33.5644506680513 +232000 ekin = 28.075807909498 | erot = 19.2892055600519 | epot = -80.9294641380373 | etot = -33.5644506684874 +233000 ekin = 28.2354888581722 | erot = 19.1284398309988 | epot = -80.9283793559407 | etot = -33.5644506667697 +234000 ekin = 28.3953039485459 | erot = 19.0132859353609 | epot = -80.9730405513788 | etot = -33.564450667472 +235000 ekin = 28.5569493494506 | erot = 18.9585387746691 | epot = -81.0799387921407 | etot = -33.564450668021 +236000 ekin = 28.7166448189613 | erot = 18.9671002034186 | epot = -81.2481956905202 | etot = -33.5644506681403 +237000 ekin = 28.8725023819759 | erot = 19.0433381874627 | epot = -81.4802912374047 | etot = -33.5644506679661 +238000 ekin = 29.0257746255977 | erot = 19.1916941122354 | epot = -81.781919405367 | etot = -33.5644506675339 +239000 ekin = 29.1795842186893 | erot = 19.4168064167824 | epot = -82.1608413029194 | etot = -33.5644506674477 +240000 ekin = 29.3337146102013 | erot = 19.7090725309664 | epot = -82.6072378098102 | etot = -33.5644506686425 +241000 ekin = 29.4868078967125 | erot = 20.0596352268188 | epot = -83.1108937928375 | etot = -33.5644506693062 +242000 ekin = 29.6351003169461 | erot = 20.4605457842952 | epot = -83.6600967717312 | etot = -33.5644506704898 +243000 ekin = 29.8921802425375 | erot = 20.6958964400281 | epot = -84.1525273495514 | etot = -33.5644506669859 +244000 ekin = 30.2594419587798 | erot = 20.964961730853 | epot = -84.7888543939581 | etot = -33.5644507043253 +245000 ekin = 30.3074620328625 | erot = 21.308999500704 | epot = -85.1809122847658 | etot = -33.5644507511994 +246000 ekin = 30.6998172933751 | erot = 21.0861202554954 | epot = -85.3503880690886 | etot = -33.5644505202181 +247000 ekin = 31.2652124059134 | erot = 21.7433599271938 | epot = -86.5730230770323 | etot = -33.5644507439251 +248000 ekin = 31.2039013197185 | erot = 22.3578318778188 | epot = -87.1261839420136 | etot = -33.5644507444763 +249000 ekin = 31.0628965882796 | erot = 22.9361503364912 | epot = -87.5634976683527 | etot = -33.5644507435818 +250000 ekin = 30.8544219835667 | erot = 23.4738999845995 | epot = -87.8927727106867 | etot = -33.5644507425205 +251000 ekin = 30.5979929542448 | erot = 23.973249537305 | epot = -88.1356932313339 | etot = -33.5644507397841 +252000 ekin = 30.3186084933224 | erot = 24.447023432737 | epot = -88.3300826628831 | etot = -33.5644507368237 +253000 ekin = 30.0416328683412 | erot = 24.9117142614702 | epot = -88.5177978640591 | etot = -33.5644507342476 +254000 ekin = 29.6651322242409 | erot = 25.3352238225117 | epot = -88.5648072260424 | etot = -33.5644511792898 +255000 ekin = 27.9972596304248 | erot = 25.3436445664535 | epot = -86.9053550133662 | etot = -33.5644508164878 +256000 ekin = 27.4480536507435 | erot = 26.2038023388295 | epot = -87.2163067908443 | etot = -33.5644508012713 +257000 ekin = 28.5107044681316 | erot = 27.5793602338718 | epot = -89.6545158781981 | etot = -33.5644511761947 +258000 ekin = 28.9485040029364 | erot = 27.9141399631527 | epot = -90.4270947740165 | etot = -33.5644508079275 +259000 ekin = 29.1923898090981 | erot = 28.2760336628793 | epot = -91.0328742826499 | etot = -33.5644508106724 +260000 ekin = 29.442065950696 | erot = 28.6795119903338 | epot = -91.6860287571124 | etot = -33.5644508160826 +261000 ekin = 29.6845039883694 | erot = 29.1068404637727 | epot = -92.3557952702589 | etot = -33.5644508181168 +262000 ekin = 29.8834680797453 | erot = 29.5461970803508 | epot = -92.9941159814699 | etot = -33.5644508213738 +263000 ekin = 30.0159351907403 | erot = 29.9649097381375 | epot = -93.5452957538687 | etot = -33.5644508249909 +264000 ekin = 30.0524877646951 | erot = 30.3384906869752 | epot = -93.9554292802054 | etot = -33.5644508285351 +265000 ekin = 29.9659450397006 | erot = 30.6431999053458 | epot = -94.1735957767029 | etot = -33.5644508316564 +266000 ekin = 29.7355380957043 | erot = 30.8554934503359 | epot = -94.1554823800756 | etot = -33.5644508340354 +267000 ekin = 29.350217253122 | erot = 30.9531552650632 | epot = -93.8678233536458 | etot = -33.5644508354606 +268000 ekin = 28.8109215599824 | erot = 30.9159121160793 | epot = -93.2912845119104 | etot = -33.5644508358487 +269000 ekin = 28.1312299025676 | erot = 30.72588001067 | epot = -92.4215607498475 | etot = -33.5644508366099 +270000 ekin = 27.3365120330892 | erot = 30.3685462543054 | epot = -91.2695091419232 | etot = -33.5644508545286 +271000 ekin = 26.4621552466015 | erot = 29.8348321072944 | epot = -89.8614382054951 | etot = -33.5644508515991 +272000 ekin = 25.5514537840266 | erot = 29.1238715109503 | epot = -88.2397761424711 | etot = -33.5644508474942 +273000 ekin = 24.6528090192241 | erot = 28.2453291639337 | epot = -86.4625890255924 | etot = -33.5644508424347 +274000 ekin = 23.821234650199 | erot = 27.2200000603148 | epot = -84.6056855414306 | etot = -33.5644508309167 +275000 ekin = 22.972977788893 | erot = 26.0804823635616 | epot = -82.6179111120453 | etot = -33.5644509595907 +276000 ekin = 22.0549791970788 | erot = 24.8883860441621 | epot = -80.507816055329 | etot = -33.564450814088 +277000 ekin = 22.2918454486476 | erot = 23.6844629884912 | epot = -79.5407594438925 | etot = -33.5644510067537 +278000 ekin = 22.2933944834357 | erot = 22.3796695906513 | epot = -78.237514901963 | etot = -33.5644508278759 +279000 ekin = 22.3659748249692 | erot = 21.1183819744112 | epot = -77.0488076286914 | etot = -33.5644508293109 +280000 ekin = 22.5183002078395 | erot = 19.9334324614475 | epot = -76.0161834966364 | etot = -33.5644508273493 +281000 ekin = 22.7529481191282 | erot = 18.8478601493533 | epot = -75.1652590940401 | etot = -33.5644508255585 +282000 ekin = 23.0795879184844 | erot = 17.877696647541 | epot = -74.5217353872615 | etot = -33.5644508212361 +283000 ekin = 23.5210121271395 | erot = 17.0345324476772 | epot = -74.1199953957519 | etot = -33.5644508209352 +284000 ekin = 24.0799247559117 | erot = 16.3233784659049 | epot = -73.9677540517901 | etot = -33.5644508299735 +285000 ekin = 24.7785446246702 | erot = 15.7478244913859 | epot = -74.0908199422723 | etot = -33.5644508262162 +286000 ekin = 25.6368387345602 | erot = 15.3047487828053 | epot = -74.5060383422943 | etot = -33.5644508249288 +287000 ekin = 26.6214548224918 | erot = 14.9922504829504 | epot = -75.1781561309387 | etot = -33.5644508254965 +288000 ekin = 27.7267158888742 | erot = 14.8012865017222 | epot = -76.092453221868 | etot = -33.5644508312716 +289000 ekin = 28.8920167227402 | erot = 14.7169892845884 | epot = -77.1734568439709 | etot = -33.5644508366423 +290000 ekin = 30.0553666648459 | erot = 14.7251675417739 | epot = -78.3449850482838 | etot = -33.5644508416639 +291000 ekin = 31.1595769632409 | erot = 14.8119291202727 | epot = -79.5359569291001 | etot = -33.5644508455866 +292000 ekin = 32.1608216689788 | erot = 14.9640713088948 | epot = -80.6893438261594 | etot = -33.5644508482858 +293000 ekin = 33.0319319380116 | erot = 15.1681739054538 | epot = -81.7645566935981 | etot = -33.5644508501327 +294000 ekin = 33.7599421346893 | erot = 15.408810677985 | epot = -82.7332036642727 | etot = -33.5644508515984 +295000 ekin = 34.3413485939618 | erot = 15.6673943342359 | epot = -83.5731937811138 | etot = -33.5644508529161 +296000 ekin = 34.7782829446679 | erot = 15.9229210434156 | epot = -84.2656548420787 | etot = -33.5644508539951 +297000 ekin = 35.0767101392297 | erot = 16.1546669536392 | epot = -84.7958279474613 | etot = -33.5644508545924 +298000 ekin = 35.2457989813398 | erot = 16.3457320030263 | epot = -85.1559818388994 | etot = -33.5644508545332 +299000 ekin = 35.2970066855107 | erot = 16.4859983979418 | epot = -85.3474559372914 | etot = -33.5644508538389 +300000 ekin = 35.2422237261552 | erot = 16.573594168153 | epot = -85.380268746981 | etot = -33.5644508526728 +301000 ekin = 35.0916597610679 | erot = 16.6147820199689 | epot = -85.2708926322436 | etot = -33.5644508512068 +302000 ekin = 34.8528128910437 | erot = 16.6227287108284 | epot = -85.0399924513857 | etot = -33.5644508495136 +303000 ekin = 34.5312597670471 | erot = 16.6156181966321 | epot = -84.7113288112829 | etot = -33.5644508476037 +304000 ekin = 34.131367434132 | erot = 16.6227567332235 | epot = -84.3185750111405 | etot = -33.5644508437849 +305000 ekin = 33.6571822643369 | erot = 16.6720234605658 | epot = -83.8936565670678 | etot = -33.5644508421651 +306000 ekin = 33.1151986332002 | erot = 16.7769746117295 | epot = -83.4566240858641 | etot = -33.5644508409344 +307000 ekin = 32.5134330702729 | erot = 16.9437629168019 | epot = -83.0216468273944 | etot = -33.5644508403197 +308000 ekin = 31.8601474906691 | erot = 17.1694637372836 | epot = -82.5940620683869 | etot = -33.5644508404342 +309000 ekin = 31.1628016434418 | erot = 17.4420089824945 | epot = -82.1692614669022 | etot = -33.5644508409659 +310000 ekin = 30.4284939703051 | erot = 17.7430091432334 | epot = -81.7359539560319 | etot = -33.5644508424934 +311000 ekin = 29.6636970636957 | erot = 18.0450727085003 | epot = -81.2732206157428 | etot = -33.5644508435468 +312000 ekin = 28.8763119838117 | erot = 18.3211026917138 | epot = -80.7618655199236 | etot = -33.5644508443981 +313000 ekin = 28.0757317031842 | erot = 18.5482322979291 | epot = -80.1884148456634 | etot = -33.5644508445501 +314000 ekin = 27.2754576014843 | erot = 18.7102692133756 | epot = -79.5501776586764 | etot = -33.5644508438165 +315000 ekin = 26.4927512875096 | erot = 18.8002978244007 | epot = -78.8574999542301 | etot = -33.5644508423198 +316000 ekin = 25.747682520664 | erot = 18.8201859999041 | epot = -78.132319360867 | etot = -33.564450840299 +317000 ekin = 25.0614905058277 | erot = 18.7788964667723 | epot = -77.4048378106377 | etot = -33.5644508380377 +318000 ekin = 24.4546904068649 | erot = 18.6903703700934 | epot = -76.7095116127357 | etot = -33.5644508357774 +319000 ekin = 23.9454326766056 | erot = 18.5716676910418 | epot = -76.0815512013104 | etot = -33.564450833663 +320000 ekin = 23.5484361618332 | erot = 18.4417359442004 | epot = -75.5546229377731 | etot = -33.5644508317395 +321000 ekin = 23.2745454666142 | erot = 18.3209670206188 | epot = -75.159963317225 | etot = -33.5644508299921 +322000 ekin = 23.1307065450427 | erot = 18.2311244116958 | epot = -74.9262817851812 | etot = -33.5644508284427 +323000 ekin = 23.1199305195539 | erot = 18.1948729378857 | epot = -74.8792542846864 | etot = -33.5644508272467 +324000 ekin = 23.2402241371604 | erot = 18.2346442880494 | epot = -75.0393192519605 | etot = -33.5644508267507 +325000 ekin = 23.4710021372648 | erot = 18.3668956954565 | epot = -75.4023486640661 | etot = -33.5644508313448 +326000 ekin = 23.7795455090648 | erot = 18.5932769386575 | epot = -75.9372732822622 | etot = -33.5644508345399 +327000 ekin = 24.1343713308685 | erot = 18.9009306659146 | epot = -76.5997528363167 | etot = -33.5644508395337 +328000 ekin = 24.4953646019599 | erot = 19.2611055950044 | epot = -77.3209210428185 | etot = -33.5644508458542 +329000 ekin = 24.8184483226243 | erot = 19.6309716494425 | epot = -78.0138708244921 | etot = -33.5644508524254 +330000 ekin = 25.0648153577033 | erot = 19.9600875039469 | epot = -78.5893537191492 | etot = -33.564450857499 +331000 ekin = 25.2101383722027 | erot = 20.2008919381154 | epot = -78.9754811706424 | etot = -33.5644508603242 +332000 ekin = 25.2457706638964 | erot = 20.3248269291664 | epot = -79.1350484526804 | etot = -33.5644508596175 +333000 ekin = 25.1861890029755 | erot = 20.3296166389972 | epot = -79.080256497531 | etot = -33.5644508555582 +334000 ekin = 25.06621909807 | erot = 20.2399843242203 | epot = -78.8706542714784 | etot = -33.5644508491881 +335000 ekin = 24.9333683336748 | erot = 20.1009816218885 | epot = -78.5988007975495 | etot = -33.5644508419862 +336000 ekin = 24.8381114575746 | erot = 19.9670256544153 | epot = -78.3695879473404 | etot = -33.5644508353505 +337000 ekin = 24.8247545151604 | erot = 19.8908557635149 | epot = -78.2800611094823 | etot = -33.564450830807 +338000 ekin = 24.9246805342402 | erot = 19.9088859975838 | epot = -78.3980173598233 | etot = -33.5644508279992 +339000 ekin = 25.1522743470225 | erot = 20.043365846569 | epot = -78.7600910209592 | etot = -33.5644508273677 +340000 ekin = 25.5040328015065 | erot = 20.3063243572631 | epot = -79.3748079874543 | etot = -33.5644508286847 +341000 ekin = 25.9593882032928 | erot = 20.6972938179576 | epot = -80.2211328527409 | etot = -33.5644508314906 +342000 ekin = 26.4842114255991 | erot = 21.206040618102 | epot = -81.2547028790046 | etot = -33.5644508353035 +343000 ekin = 27.0356929913546 | erot = 21.8153279723555 | epot = -82.4154718032949 | etot = -33.5644508395848 +344000 ekin = 27.567697334587 | erot = 22.5033872894653 | epot = -83.6355354678824 | etot = -33.5644508438302 +345000 ekin = 28.0359749647809 | erot = 23.2463366467822 | epot = -84.846762459203 | etot = -33.5644508476399 +346000 ekin = 28.4026013553742 | erot = 24.0201112992316 | epot = -85.9871635053201 | etot = -33.5644508507143 +347000 ekin = 28.6398915195253 | erot = 24.8020103746405 | epot = -87.0063527468454 | etot = -33.5644508526796 +348000 ekin = 28.7326075378057 | erot = 25.5714490943132 | epot = -87.8685074861033 | etot = -33.5644508539845 +349000 ekin = 28.6752584344467 | erot = 26.310018084166 | epot = -88.54972737313 | etot = -33.5644508545173 +350000 ekin = 28.4730637357388 | erot = 27.0009502159403 | epot = -89.038464806251 | etot = -33.5644508545719 +351000 ekin = 28.139537848467 | erot = 27.6270646737408 | epot = -89.3310533768684 | etot = -33.5644508546605 +352000 ekin = 27.6929580738718 | erot = 28.1676652362932 | epot = -89.4250741654184 | etot = -33.5644508552534 +353000 ekin = 27.1526950366655 | erot = 28.5958100265632 | epot = -89.3129559197891 | etot = -33.5644508565604 +354000 ekin = 26.5365141387242 | erot = 28.8781341172769 | epot = -88.9790991143028 | etot = -33.5644508583017 +355000 ekin = 25.859879983625 | erot = 28.979303109793 | epot = -88.4036339530082 | etot = -33.5644508595902 +356000 ekin = 25.1375717946349 | erot = 28.8722956886234 | epot = -87.5743183425605 | etot = -33.5644508593022 +357000 ekin = 24.3868741548746 | erot = 28.5495289602174 | epot = -86.5008539717697 | etot = -33.5644508566778 +358000 ekin = 23.6300778926847 | erot = 28.0297879777441 | epot = -85.2243167222827 | etot = -33.5644508518539 +359000 ekin = 22.8939201469121 | erot = 27.3556770360709 | epot = -83.8140480289405 | etot = -33.5644508459575 +360000 ekin = 22.2065780073029 | erot = 26.5834479667625 | epot = -82.3544768140978 | etot = -33.5644508400324 +361000 ekin = 21.5986345635183 | erot = 25.7744654427431 | epot = -80.9375508371388 | etot = -33.5644508308774 +362000 ekin = 21.1083260621098 | erot = 24.989507840873 | epot = -79.6622847318363 | etot = -33.5644508288535 +363000 ekin = 20.7375100619861 | erot = 24.2576398933005 | epot = -78.5596007834792 | etot = -33.5644508281925 +364000 ekin = 20.4760033679782 | erot = 23.5946470164008 | epot = -77.6351012127697 | etot = -33.5644508283907 +365000 ekin = 20.3079089893774 | erot = 23.0095138965374 | epot = -76.8818737148743 | etot = -33.5644508289595 +366000 ekin = 20.2147979336069 | erot = 22.5083719357563 | epot = -76.2876206988662 | etot = -33.564450829503 +367000 ekin = 20.1786185360507 | erot = 22.0973297017962 | epot = -75.8403990676676 | etot = -33.5644508298207 +368000 ekin = 20.1837486799377 | erot = 21.783527063494 | epot = -75.5317265732851 | etot = -33.5644508298534 +369000 ekin = 20.2182310118496 | erot = 21.5747388187329 | epot = -75.3574206602588 | etot = -33.5644508296764 +370000 ekin = 20.2742556079346 | erot = 21.4781104693601 | epot = -75.3168169068273 | etot = -33.5644508295326 +371000 ekin = 20.3477066126786 | erot = 21.4982876397919 | epot = -75.4104450816055 | etot = -33.5644508291351 +372000 ekin = 20.4391769085933 | erot = 21.6370751258538 | epot = -75.6407028633516 | etot = -33.5644508289045 +373000 ekin = 20.5523906694389 | erot = 21.8921389377654 | epot = -76.0089804360871 | etot = -33.5644508288828 +374000 ekin = 20.6947607299073 | erot = 22.2561865203728 | epot = -76.5153980789369 | etot = -33.5644508286568 +375000 ekin = 20.8734352290091 | erot = 22.7176361068752 | epot = -77.1555221653772 | etot = -33.5644508294929 +376000 ekin = 21.0894935045173 | erot = 23.2620769849342 | epot = -77.9160213200335 | etot = -33.564450830582 +377000 ekin = 21.3446674637595 | erot = 23.8720082856019 | epot = -78.7811265808815 | etot = -33.5644508315201 +378000 ekin = 21.6424854229658 | erot = 24.5275644041121 | epot = -79.7345006599212 | etot = -33.5644508328433 +379000 ekin = 21.9906215821683 | erot = 25.2058289792437 | epot = -80.7609013956721 | etot = -33.5644508342601 +380000 ekin = 22.3975872845819 | erot = 25.8799316876613 | epot = -81.8419698101057 | etot = -33.5644508378624 +381000 ekin = 22.8474625365151 | erot = 26.5196756830445 | epot = -82.9315890609908 | etot = -33.5644508414312 +382000 ekin = 23.3214968285656 | erot = 27.0935868815677 | epot = -83.9795345554676 | etot = -33.5644508453342 +383000 ekin = 23.798948647365 | erot = 27.5682880228108 | epot = -84.9316875192928 | etot = -33.564450849117 +384000 ekin = 24.2602946691393 | erot = 27.9101784191673 | epot = -85.7349239406047 | etot = -33.5644508522981 +385000 ekin = 24.6909701695335 | erot = 28.0892515731785 | epot = -86.3446725968127 | etot = -33.5644508541008 +386000 ekin = 25.0758089634755 | erot = 28.0812872789521 | epot = -86.7215471013172 | etot = -33.5644508588896 +387000 ekin = 25.3886917944527 | erot = 27.8683599139988 | epot = -86.8215025663126 | etot = -33.5644508578612 +388000 ekin = 25.6321888109058 | erot = 27.4567876604357 | epot = -86.6534273265843 | etot = -33.5644508552428 +389000 ekin = 25.8173007945418 | erot = 26.8690369421787 | epot = -86.2507885888255 | etot = -33.564450852105 +390000 ekin = 25.9562629244047 | erot = 26.1386991558076 | epot = -85.6594129283773 | etot = -33.5644508481649 +391000 ekin = 26.0625510047816 | erot = 25.3050096520618 | epot = -84.9320115013513 | etot = -33.5644508445078 +392000 ekin = 26.1477279258083 | erot = 24.4077754075857 | epot = -84.1199541748157 | etot = -33.5644508414217 +393000 ekin = 26.2207009125763 | erot = 23.4862823970573 | epot = -83.2714341485498 | etot = -33.5644508389163 +394000 ekin = 26.2880235522712 | erot = 22.5776047858261 | epot = -82.4300791761996 | etot = -33.5644508381023 +395000 ekin = 26.3461327830412 | erot = 21.6992206105417 | epot = -81.6098042309749 | etot = -33.5644508373921 +396000 ekin = 26.3925769143341 | erot = 20.8648963380243 | epot = -80.8219240889404 | etot = -33.564450836582 +397000 ekin = 26.4280357588778 | erot = 20.0875980485136 | epot = -80.0800846429448 | etot = -33.5644508355533 +398000 ekin = 26.4568264159667 | erot = 19.3805747697846 | epot = -79.4018520200129 | etot = -33.5644508342616 +399000 ekin = 26.4863910840118 | erot = 18.7576183808216 | epot = -78.8084602983166 | etot = -33.5644508334833 +400000 ekin = 26.5240355653115 | erot = 18.2309165846171 | epot = -78.3194029820772 | etot = -33.5644508321487 +401000 ekin = 26.5785515874174 | erot = 17.8133011773559 | epot = -77.9563035961333 | etot = -33.56445083136 +402000 ekin = 26.655331687452 | erot = 17.5146324371175 | epot = -77.7344149563074 | etot = -33.564450831738 +403000 ekin = 26.750844144417 | erot = 17.3369800815745 | epot = -77.6522750599618 | etot = -33.5644508339703 +404000 ekin = 26.847889984664 | erot = 17.270366441038 | epot = -77.6827072640007 | etot = -33.5644508382987 +405000 ekin = 26.9136481513682 | erot = 17.290640983477 | epot = -77.7687399796861 | etot = -33.5644508448409 +406000 ekin = 26.9026743980023 | erot = 17.3519919762782 | epot = -77.8191172252627 | etot = -33.5644508509822 +407000 ekin = 26.7697793191984 | erot = 17.4151352559464 | epot = -77.7493654298542 | etot = -33.5644508547094 +408000 ekin = 26.4852107131098 | erot = 17.4599310844412 | epot = -77.50959265223 | etot = -33.564450854679 +409000 ekin = 26.0447937746191 | erot = 17.489715636672 | epot = -77.0989602628005 | etot = -33.5644508515094 +410000 ekin = 25.4686689663916 | erot = 17.525308599911 | epot = -76.5584284132955 | etot = -33.564450846993 +411000 ekin = 24.7901856102895 | erot = 17.5925678633025 | epot = -75.9472043165596 | etot = -33.5644508429676 +412000 ekin = 24.0429450721768 | erot = 17.7112262985626 | epot = -75.3186222110808 | etot = -33.5644508403414 +413000 ekin = 23.2530709441322 | erot = 17.8904894599544 | epot = -74.7080112431157 | etot = -33.5644508390292 +414000 ekin = 22.4380957569814 | erot = 18.1309089880911 | epot = -74.1334555836084 | etot = -33.5644508385359 +415000 ekin = 21.6095002972743 | erot = 18.4284521146042 | epot = -73.6024032502431 | etot = -33.5644508383646 +416000 ekin = 20.7759703154786 | erot = 18.7780315272693 | epot = -73.1184526809416 | etot = -33.5644508381937 +417000 ekin = 19.9459219944617 | erot = 19.1754390644637 | epot = -72.6858118967971 | etot = -33.5644508378717 +418000 ekin = 19.1290603144219 | erot = 19.6178812357862 | epot = -72.3113923875522 | etot = -33.5644508373441 +419000 ekin = 18.337241174533 | erot = 20.1037315121921 | epot = -72.005423523335 | etot = -33.5644508366099 +420000 ekin = 17.5848708565925 | erot = 20.6319495843217 | epot = -71.7812712766207 | etot = -33.5644508357065 +421000 ekin = 16.8888669765948 | erot = 21.2012508781818 | epot = -71.654568689525 | etot = -33.5644508347484 +422000 ekin = 16.2680311852926 | erot = 21.8088345392229 | epot = -71.6413165584697 | etot = -33.5644508339541 +423000 ekin = 15.7416423465874 | erot = 22.4484657015901 | epot = -71.754558881829 | etot = -33.5644508336516 +424000 ekin = 15.3271568809885 | erot = 23.1079611163195 | epot = -71.9995688315673 | etot = -33.5644508342592 +425000 ekin = 15.0370245442154 | erot = 23.7664993129421 | epot = -72.3679746933712 | etot = -33.5644508362137 +426000 ekin = 14.8748792452246 | erot = 24.3924933232269 | epot = -72.8318234082835 | etot = -33.564450839832 +427000 ekin = 14.8320398098318 | erot = 24.9432466996428 | epot = -73.3397373544817 | etot = -33.5644508450071 +428000 ekin = 14.8863924965225 | erot = 25.3682827942598 | epot = -73.8191261416323 | etot = -33.56445085085 +429000 ekin = 15.0062259694751 | erot = 25.6182665545283 | epot = -74.1889433796421 | etot = -33.5644508556387 +430000 ekin = 15.1595389321474 | erot = 25.6590201133498 | epot = -74.3830099030104 | etot = -33.5644508575131 +431000 ekin = 15.3249133699162 | erot = 25.4851984009302 | epot = -74.3745626264769 | etot = -33.5644508556305 +432000 ekin = 15.4974987577243 | erot = 25.1253113467255 | epot = -74.1872609552084 | etot = -33.5644508507585 +433000 ekin = 15.6867402477162 | erot = 24.6339851580146 | epot = -73.8851762504474 | etot = -33.5644508447166 +434000 ekin = 15.908478952494 | erot = 24.0759117528824 | epot = -73.5488415446164 | etot = -33.56445083924 +435000 ekin = 16.1769022059532 | erot = 23.5103596607956 | epot = -73.2517127020391 | etot = -33.5644508352903 +436000 ekin = 16.4997173059431 | erot = 22.9822765166324 | epot = -73.0464446556921 | etot = -33.5644508331166 +437000 ekin = 16.8769806268047 | erot = 22.5199344327298 | epot = -72.9613658919567 | etot = -33.5644508324222 +438000 ekin = 17.3021259571554 | erot = 22.1372453983087 | epot = -73.0038221882772 | etot = -33.5644508328131 +439000 ekin = 17.7637229039241 | erot = 21.8373393625943 | epot = -73.1655131004615 | etot = -33.5644508339431 +440000 ekin = 18.2471223979911 | erot = 21.6157595595468 | epot = -73.4273327930896 | etot = -33.5644508355518 +441000 ekin = 18.7357201395364 | erot = 21.4628710845581 | epot = -73.7630420615727 | etot = -33.5644508374783 +442000 ekin = 19.2118878212778 | erot = 21.365451542122 | epot = -74.1417902029878 | etot = -33.564450839588 +443000 ekin = 19.6577318124694 | erot = 21.3079015376941 | epot = -74.530084191929 | etot = -33.5644508417655 +444000 ekin = 20.0558238633166 | erot = 21.2733344148721 | epot = -74.8936091220801 | etot = -33.5644508438914 +445000 ekin = 20.389989391221 | erot = 21.2445884062662 | epot = -75.1990286433164 | etot = -33.5644508458292 +446000 ekin = 20.6461236043855 | erot = 21.2052857367663 | epot = -75.41586018866 | etot = -33.5644508475082 +447000 ekin = 20.8131102287267 | erot = 21.1405154512044 | epot = -75.5180765280277 | etot = -33.5644508480966 +448000 ekin = 20.8836321565114 | erot = 21.0415726580595 | epot = -75.4896556635799 | etot = -33.5644508490089 +449000 ekin = 20.8549766396171 | erot = 20.9006105485411 | epot = -75.3200380376018 | etot = -33.5644508494435 +450000 ekin = 20.7289995988534 | erot = 20.7094982244521 | epot = -75.0029486726748 | etot = -33.5644508493693 +451000 ekin = 20.5121237020311 | erot = 20.4634057687252 | epot = -74.5399803195251 | etot = -33.5644508487688 +452000 ekin = 20.2152499007445 | erot = 20.1611428754572 | epot = -73.9408436238401 | etot = -33.5644508476384 +453000 ekin = 19.8534700764778 | erot = 19.8054562088345 | epot = -73.2233771313103 | etot = -33.564450845998 +454000 ekin = 19.4456214291213 | erot = 19.4031472753593 | epot = -72.4132195483806 | etot = -33.5644508439 +455000 ekin = 19.0137205227782 | erot = 18.964872313207 | epot = -71.5430436774017 | etot = -33.5644508414165 +456000 ekin = 18.5823093299359 | erot = 18.5046119868878 | epot = -70.6513721554908 | etot = -33.5644508386671 +457000 ekin = 18.1775784949196 | erot = 18.0385547552735 | epot = -69.7805840860522 | etot = -33.5644508358591 +458000 ekin = 17.8262193052027 | erot = 17.5834820270569 | epot = -68.9741521652289 | etot = -33.5644508329693 +459000 ekin = 17.5544328314126 | erot = 17.1574115033566 | epot = -68.2762951651265 | etot = -33.5644508303572 +460000 ekin = 17.3857834993165 | erot = 16.7769882364293 | epot = -67.7272225639932 | etot = -33.5644508282474 +461000 ekin = 17.3389537756698 | erot = 16.4559737247112 | epot = -67.3593783272464 | etot = -33.5644508268654 +462000 ekin = 17.4254421541111 | erot = 16.2041333991429 | epot = -67.1940263796471 | etot = -33.5644508263932 +463000 ekin = 17.6475549837678 | erot = 16.0264214062831 | epot = -67.2384272169901 | etot = -33.5644508269392 +464000 ekin = 17.9971528391479 | erot = 15.9226257282762 | epot = -67.4842293959134 | etot = -33.5644508284893 +465000 ekin = 18.4555654855751 | erot = 15.8876205731988 | epot = -67.9076368896734 | etot = -33.5644508308995 +466000 ekin = 18.9948338162462 | erot = 15.9122553307032 | epot = -68.4715399808675 | etot = -33.5644508339181 +467000 ekin = 19.5800987880483 | erot = 15.9847161183743 | epot = -69.1292657436643 | etot = -33.5644508372418 +468000 ekin = 20.1726645576182 | erot = 16.0920334747517 | epot = -69.8291488729546 | etot = -33.5644508405847 +469000 ekin = 20.7331520538985 | erot = 16.2213910259127 | epot = -70.5189939235296 | etot = -33.5644508437184 +470000 ekin = 21.2242791251678 | erot = 16.3610502014337 | epot = -71.1497801730816 | etot = -33.5644508464802 +471000 ekin = 21.6130740294769 | erot = 16.5009517691198 | epot = -71.6784766473461 | etot = -33.5644508487495 +472000 ekin = 21.8725913830144 | erot = 16.6332178545353 | epot = -72.0702600879624 | etot = -33.5644508504127 +473000 ekin = 21.9833185471274 | erot = 16.7527436323183 | epot = -72.3005130308005 | etot = -33.5644508513548 +474000 ekin = 21.9344099205846 | erot = 16.8578720764489 | epot = -72.3567328485068 | etot = -33.5644508514733 +475000 ekin = 21.7247480853885 | erot = 16.9509439425814 | epot = -72.2401428786726 | etot = -33.5644508507026 +476000 ekin = 21.3637036554054 | erot = 17.0384540155504 | epot = -71.9666085200057 | etot = -33.5644508490499 +477000 ekin = 20.8713853162837 | erot = 17.130593864283 | epot = -71.5664300271643 | etot = -33.5644508465976 +478000 ekin = 20.2781056158348 | erot = 17.2401904856494 | epot = -71.082746945061 | etot = -33.5644508435769 +479000 ekin = 19.6228148922352 | erot = 17.3807417057109 | epot = -70.568007438244 | etot = -33.5644508402978 +480000 ekin = 18.9501924819871 | erot = 17.5641098023629 | epot = -70.078753121549 | etot = -33.5644508371989 +481000 ekin = 18.3063999207698 | erot = 17.7978626900194 | epot = -69.6687134455753 | etot = -33.5644508347861 +482000 ekin = 17.7338800308527 | erot = 18.0826185787009 | epot = -69.3809494430906 | etot = -33.564450833537 +483000 ekin = 17.2661333869729 | erot = 18.4098565340996 | epot = -69.2404407548555 | etot = -33.564450833783 +484000 ekin = 16.9123469726303 | erot = 18.5839236848227 | epot = -69.0607216150868 | etot = -33.5644509576338 +485000 ekin = 17.2473052119872 | erot = 17.4463141948379 | epot = -68.2580700315476 | etot = -33.5644506247225 +486000 ekin = 18.3155143093133 | erot = 17.18327309766 | epot = -69.0632384227249 | etot = -33.5644510157516 +487000 ekin = 18.1324826615341 | erot = 17.2801627137401 | epot = -68.9770961534278 | etot = -33.5644507781536 +488000 ekin = 18.0650666711476 | erot = 17.4264266856646 | epot = -69.0559441348375 | etot = -33.5644507780252 +489000 ekin = 18.1230207573334 | erot = 17.6201369927127 | epot = -69.3076085291276 | etot = -33.5644507790815 +490000 ekin = 18.2959502061969 | erot = 17.8551924365584 | epot = -69.7155934235351 | etot = -33.5644507807797 +491000 ekin = 18.5602651981851 | erot = 18.1239992625136 | epot = -70.2487152441586 | etot = -33.5644507834599 +492000 ekin = 18.8855238701042 | erot = 18.4159985148053 | epot = -70.8659731705823 | etot = -33.5644507856728 +493000 ekin = 19.2395352567771 | erot = 18.728264479211 | epot = -71.5322505229547 | etot = -33.5644507869666 +494000 ekin = 19.5921246703129 | erot = 19.0689157919769 | epot = -72.2254912502075 | etot = -33.5644507879177 +495000 ekin = 19.0728202099565 | erot = 18.9158482412593 | epot = -71.5531189784044 | etot = -33.5644505271886 +496000 ekin = 19.8797920560791 | erot = 18.7380967908761 | epot = -72.1823393790591 | etot = -33.564450532104 +497000 ekin = 21.3129327568523 | erot = 19.22085969099 | epot = -74.0982428020236 | etot = -33.5644503541812 +498000 ekin = 21.3264694813384 | erot = 19.7980335585312 | epot = -74.6889533938341 | etot = -33.5644503539645 +499000 ekin = 21.2778907743885 | erot = 20.4793064457547 | epot = -75.3216475744249 | etot = -33.5644503542817 +500000 ekin = 21.1661916284258 | erot = 21.258178122324 | epot = -75.9888201058597 | etot = -33.5644503551099 +501000 ekin = 20.9926825376647 | erot = 22.1178388254974 | epot = -76.6749717196181 | etot = -33.564450356456 +502000 ekin = 20.7610606942179 | erot = 23.0317414652511 | epot = -77.3572525175369 | etot = -33.5644503580679 +503000 ekin = 20.4798770188891 | erot = 23.9650377706427 | epot = -78.0093651496444 | etot = -33.5644503601125 +504000 ekin = 20.1546807720134 | erot = 24.8789199644612 | epot = -78.5980510988455 | etot = -33.5644503623709 +505000 ekin = 19.7897861053101 | erot = 25.7326258922808 | epot = -79.0868623624028 | etot = -33.5644503648119 +506000 ekin = 19.3875459003948 | erot = 26.488233736964 | epot = -79.4402300037047 | etot = -33.5644503663459 +507000 ekin = 18.9527707504281 | erot = 27.1161379583516 | epot = -79.6333590755957 | etot = -33.564450366816 +508000 ekin = 18.4930541128453 | erot = 27.6003825989619 | epot = -79.6578870777028 | etot = -33.5644503658955 +509000 ekin = 18.0182547167277 | erot = 27.9414911094103 | epot = -79.5241961902249 | etot = -33.5644503640869 +510000 ekin = 17.523965944791 | erot = 28.1499521522236 | epot = -79.2383684583665 | etot = -33.564450361352 +511000 ekin = 17.0202767589766 | erot = 28.2490270329564 | epot = -78.8337541500052 | etot = -33.5644503580722 +512000 ekin = 16.524571800827 | erot = 28.2698315418588 | epot = -78.3588536975498 | etot = -33.564450354864 +513000 ekin = 16.0539184298501 | erot = 28.2435719404605 | epot = -77.8619407225297 | etot = -33.564450352219 +514000 ekin = 15.622953975357 | erot = 28.1963871949976 | epot = -77.3837915207595 | etot = -33.5644503504049 +515000 ekin = 15.2424792422371 | erot = 28.1464443104744 | epot = -76.953373902264 | etot = -33.5644503495525 +516000 ekin = 14.9188926058558 | erot = 28.1027540351543 | epot = -76.5860969904231 | etot = -33.564450349413 +517000 ekin = 14.6543809153874 | erot = 28.0678237289542 | epot = -76.2866549941532 | etot = -33.5644503498116 +518000 ekin = 14.4476572457691 | erot = 28.0395642673969 | epot = -76.0516718636457 | etot = -33.5644503504797 +519000 ekin = 14.2950490441428 | erot = 28.0138489407524 | epot = -75.8733483360399 | etot = -33.5644503511447 +520000 ekin = 14.1917488338634 | erot = 27.9870813582064 | epot = -75.7432805436532 | etot = -33.5644503515833 +521000 ekin = 14.1329830511805 | erot = 27.9581295476446 | epot = -75.6555629505058 | etot = -33.5644503516806 +522000 ekin = 14.1002586404053 | erot = 27.7732671759151 | epot = -75.4379761959062 | etot = -33.5644503795858 +523000 ekin = 14.1969588162511 | erot = 27.1027118573523 | epot = -74.8641209744559 | etot = -33.5644503008525 +524000 ekin = 14.7378402619219 | erot = 26.6164089140764 | epot = -74.9186994724817 | etot = -33.5644502964834 +525000 ekin = 15.5068672854449 | erot = 26.5883544531684 | epot = -75.6596721109621 | etot = -33.5644503723487 +526000 ekin = 15.8574449977267 | erot = 26.6724957236415 | epot = -76.0943910939928 | etot = -33.5644503726246 +527000 ekin = 16.0112069682283 | erot = 26.7355098948156 | epot = -76.311167236341 | etot = -33.5644503732972 +528000 ekin = 16.1641744090515 | erot = 26.7947978809934 | epot = -76.5234226639649 | etot = -33.5644503739199 +529000 ekin = 16.3159009760756 | erot = 26.8380825379191 | epot = -76.7184338883076 | etot = -33.5644503743128 +530000 ekin = 16.466747721028 | erot = 26.8553312024403 | epot = -76.886529297879 | etot = -33.5644503744108 +531000 ekin = 16.6177352354996 | erot = 26.8400251084993 | epot = -77.022210718254 | etot = -33.564450374255 +532000 ekin = 16.7702150675957 | erot = 26.7891084872752 | epot = -77.1237739287798 | etot = -33.5644503739089 +533000 ekin = 16.9253640366974 | erot = 26.7024973872853 | epot = -77.1923117974439 | etot = -33.5644503734612 +534000 ekin = 17.0836447866564 | erot = 26.5822176528732 | epot = -77.230312812567 | etot = -33.5644503730375 +535000 ekin = 17.2444487915268 | erot = 26.4310079588786 | epot = -77.2399071231478 | etot = -33.5644503727425 +536000 ekin = 17.4060591053815 | erot = 26.2510049057206 | epot = -77.2215143837103 | etot = -33.5644503726081 +537000 ekin = 17.5658991981726 | erot = 26.0431264909246 | epot = -77.1734760616575 | etot = -33.5644503725604 +538000 ekin = 17.7209415436652 | erot = 25.8074441218956 | epot = -77.0928360381795 | etot = -33.5644503726186 +539000 ekin = 17.8681497078889 | erot = 25.5433035299955 | epot = -76.9759036105368 | etot = -33.5644503726524 +540000 ekin = 18.004863156336 | erot = 25.2502517039518 | epot = -76.8195652328856 | etot = -33.5644503725978 +541000 ekin = 18.129064826942 | erot = 24.9288645878186 | epot = -76.6223797871797 | etot = -33.564450372419 +542000 ekin = 18.2395164936781 | erot = 24.5811691616713 | epot = -76.3851360274362 | etot = -33.5644503720867 +543000 ekin = 18.335770007785 | erot = 24.2108468343436 | epot = -76.1110672137948 | etot = -33.5644503716662 +544000 ekin = 18.4180615071781 | erot = 23.8229131244954 | epot = -75.805425002847 | etot = -33.5644503711735 +545000 ekin = 18.4870901297785 | erot = 23.4236993424443 | epot = -75.4752398423761 | etot = -33.5644503701532 +546000 ekin = 18.54361047059 | erot = 23.0232726205026 | epot = -75.1313334608523 | etot = -33.5644503697597 +547000 ekin = 18.5881260725922 | erot = 22.6282216103021 | epot = -74.7807980523833 | etot = -33.564450369489 +548000 ekin = 18.6206521537359 | erot = 22.2431161970553 | epot = -74.4282187197494 | etot = -33.5644503689582 +549000 ekin = 18.6395328550285 | erot = 21.8731131588192 | epot = -74.0770963831711 | etot = -33.5644503693234 +550000 ekin = 18.6420012523706 | erot = 21.5194517196355 | epot = -73.7259033419334 | etot = -33.5644503699273 +551000 ekin = 18.624921029005 | erot = 21.1784779029538 | epot = -73.3678493026868 | etot = -33.564450370728 +552000 ekin = 18.5841928766033 | erot = 20.8452278496576 | epot = -72.9938710978566 | etot = -33.5644503715957 +553000 ekin = 18.5152127054113 | erot = 20.5148731369798 | epot = -72.5945362147189 | etot = -33.5644503723278 +554000 ekin = 18.4136816906652 | erot = 20.1848933332903 | epot = -72.1630253966383 | etot = -33.5644503726828 +555000 ekin = 18.2766906397711 | erot = 19.8574769328349 | epot = -71.6986179450508 | etot = -33.5644503724447 +556000 ekin = 18.1040115045293 | erot = 19.5406874738217 | epot = -71.2091493500419 | etot = -33.5644503716909 +557000 ekin = 17.89923096435 | erot = 19.24972262904 | epot = -70.7134039633246 | etot = -33.5644503699346 +558000 ekin = 17.6705778370294 | erot = 19.0080857255953 | epot = -70.2431139301013 | etot = -33.5644503674766 +559000 ekin = 17.4315653923217 | erot = 18.8444628125886 | epot = -69.8404785693936 | etot = -33.5644503644833 +560000 ekin = 17.2006230343926 | erot = 18.7901643785407 | epot = -69.5552377742619 | etot = -33.5644503613287 +561000 ekin = 16.9995569155364 | erot = 18.8749610240394 | epot = -69.4389682979995 | etot = -33.5644503584237 +562000 ekin = 16.8505251054351 | erot = 19.1232120103355 | epot = -69.5381874720851 | etot = -33.5644503563145 +563000 ekin = 16.771816019379 | erot = 19.5498137338075 | epot = -69.8860801087492 | etot = -33.5644503555627 +564000 ekin = 16.7730284247952 | erot = 20.1561760614947 | epot = -70.4936548432322 | etot = -33.5644503569423 +565000 ekin = 16.8503463811215 | erot = 20.9261148984733 | epot = -71.3409116397428 | etot = -33.564450360148 +566000 ekin = 16.9881817946884 | erot = 21.8252877511548 | epot = -72.3779199111064 | etot = -33.5644503652632 +567000 ekin = 17.1597730186738 | erot = 22.8021750342622 | epot = -73.5263984248048 | etot = -33.5644503718688 +568000 ekin = 17.3309908958581 | erot = 23.7909429899681 | epot = -74.6863842651206 | etot = -33.5644503792944 +569000 ekin = 17.4658946009928 | erot = 24.7167318454134 | epot = -75.7470768330927 | etot = -33.5644503866865 +570000 ekin = 17.5327796649247 | erot = 25.503072445778 | epot = -76.60030250379 | etot = -33.5644503930873 +571000 ekin = 17.5098280193733 | erot = 26.0808668138774 | epot = -77.1551452308085 | etot = -33.5644503975578 +572000 ekin = 17.3896134292035 | erot = 26.3976580233915 | epot = -77.3517218519472 | etot = -33.5644503993522 +573000 ekin = 17.1817696514795 | erot = 26.4252545064828 | epot = -77.1714745560827 | etot = -33.5644503981204 +574000 ekin = 16.91320121502 | erot = 26.1636856783704 | epot = -76.6413372874423 | etot = -33.5644503940519 +575000 ekin = 16.6253831475483 | erot = 25.640183136325 | epot = -75.8300166717811 | etot = -33.5644503879079 +576000 ekin = 16.3805854482806 | erot = 24.9437607565116 | epot = -74.8887965735951 | etot = -33.5644503688028 +577000 ekin = 16.23092958843 | erot = 24.1552332193367 | epot = -73.950613173759 | etot = -33.5644503659923 +578000 ekin = 16.2003426787873 | erot = 23.2996785345128 | epot = -73.0644715773449 | etot = -33.5644503640447 +579000 ekin = 16.298393825657 | erot = 22.4032685645682 | epot = -72.2661127534473 | etot = -33.5644503632221 +580000 ekin = 16.5164282813868 | erot = 21.4889399507426 | epot = -71.569818597847 | etot = -33.5644503657176 +581000 ekin = 16.829413172556 | erot = 20.5770732256226 | epot = -70.9709367637454 | etot = -33.5644503655668 +582000 ekin = 17.2014342862117 | erot = 19.7085617425621 | epot = -70.4744463946194 | etot = -33.5644503658456 +583000 ekin = 17.5894541375884 | erot = 18.925166774833 | epot = -70.0790712785306 | etot = -33.5644503661092 +584000 ekin = 17.9521233668095 | erot = 18.2657373647565 | epot = -69.7823110976562 | etot = -33.5644503660902 +585000 ekin = 18.2577014581518 | erot = 17.762756656003 | epot = -69.5849084798605 | etot = -33.5644503657057 +586000 ekin = 18.48903732181 | erot = 17.4391816026807 | epot = -69.4926692894528 | etot = -33.5644503649621 +587000 ekin = 18.6451700995223 | erot = 17.3070654480135 | epot = -69.5166859114209 | etot = -33.5644503638852 +588000 ekin = 18.7400423387256 | erot = 17.3682960794961 | epot = -69.6727887807878 | etot = -33.5644503625662 +589000 ekin = 18.7988289994632 | erot = 17.6163757903472 | epot = -69.9796551510921 | etot = -33.5644503612817 +590000 ekin = 18.8521852510563 | erot = 18.03770774159 | epot = -70.4543433531448 | etot = -33.5644503604985 +591000 ekin = 18.9335216732476 | erot = 18.6145318736687 | epot = -71.1125039063923 | etot = -33.564450359476 +592000 ekin = 19.0736372364623 | erot = 19.3273958984734 | epot = -71.9654834953563 | etot = -33.5644503604206 +593000 ekin = 19.2836835994718 | erot = 20.1464047122411 | epot = -72.9945386745438 | etot = -33.5644503628309 +594000 ekin = 19.5596584178685 | erot = 21.034123237208 | epot = -74.1582320215033 | etot = -33.5644503664268 +595000 ekin = 19.8847224284612 | erot = 21.9477887873151 | epot = -75.3969615864514 | etot = -33.5644503706751 +596000 ekin = 20.2229995975395 | erot = 22.8321032475601 | epot = -76.6195532302897 | etot = -33.56445038519 +597000 ekin = 20.5134057742179 | erot = 23.6125551256778 | epot = -77.6904112894541 | etot = -33.5644503895585 +598000 ekin = 20.7238255182392 | erot = 24.2466753984176 | epot = -78.5349513088604 | etot = -33.5644503922037 +599000 ekin = 20.8326105236303 | erot = 24.7094660554427 | epot = -79.1065269720019 | etot = -33.5644503929288 +600000 ekin = 20.828192883276 | erot = 24.9942677722285 | epot = -79.3869110474472 | etot = -33.5644503919427 +601000 ekin = 20.7081769096798 | erot = 25.11085155755 | epot = -79.3834788569396 | etot = -33.5644503897098 +602000 ekin = 20.4770754640505 | erot = 25.0812117058382 | epot = -79.1227375566785 | etot = -33.5644503867898 +603000 ekin = 20.1436196141802 | erot = 24.9343592764579 | epot = -78.6424292743164 | etot = -33.5644503836784 +604000 ekin = 19.7184185863195 | erot = 24.7015463486128 | epot = -77.9844153156502 | etot = -33.564450380718 +605000 ekin = 19.2123955082262 | erot = 24.4128183898753 | epot = -77.1896642761826 | etot = -33.5644503780811 +606000 ekin = 18.6360571566313 | erot = 24.0951290260324 | epot = -76.2956365584618 | etot = -33.5644503757982 +607000 ekin = 17.9994317314224 | erot = 23.7717793956126 | epot = -75.3356615008433 | etot = -33.5644503738083 +608000 ekin = 17.3124228754604 | erot = 23.4627525846719 | epot = -74.3396258321416 | etot = -33.5644503720093 +609000 ekin = 16.5853412867629 | erot = 23.1855122472229 | epot = -73.3353039042776 | etot = -33.5644503702918 +610000 ekin = 15.8294285553984 | erot = 22.9559130653051 | epot = -72.3497919892683 | etot = -33.5644503685648 +611000 ekin = 15.0572484571768 | erot = 22.7889597199825 | epot = -71.4106585439383 | etot = -33.564450366779 +612000 ekin = 14.2829782528012 | erot = 22.6991649591093 | epot = -70.5465935768327 | etot = -33.5644503649222 +613000 ekin = 13.5233158611292 | erot = 22.7018063026035 | epot = -69.7895725256479 | etot = -33.5644503619153 +614000 ekin = 12.7974443556917 | erot = 22.8128628316047 | epot = -69.1747575476346 | etot = -33.5644503603383 +615000 ekin = 12.1222485232213 | erot = 23.0409824252133 | epot = -68.7276813075076 | etot = -33.564450359073 +616000 ekin = 11.5143476718002 | erot = 23.3894333501644 | epot = -68.4682313804871 | etot = -33.5644503585225 +617000 ekin = 10.9895105321831 | erot = 23.8529820636908 | epot = -68.4069429545483 | etot = -33.5644503586744 +618000 ekin = 10.5621427379082 | erot = 24.4166592376929 | epot = -68.5432523353739 | etot = -33.5644503597728 +619000 ekin = 10.2447233168846 | erot = 25.0539361238965 | epot = -68.8631098026496 | etot = -33.5644503618684 +620000 ekin = 10.0473729681852 | erot = 25.726395813846 | epot = -69.3382191468432 | etot = -33.564450364812 +621000 ekin = 9.97770919335943 | erot = 26.3860294543558 | epot = -69.9281890159394 | etot = -33.5644503682242 +622000 ekin = 10.0410058293406 | erot = 26.9805251338807 | epot = -70.5859813347549 | etot = -33.5644503715336 +623000 ekin = 10.2405907646719 | erot = 27.4608678071822 | epot = -71.2659089459993 | etot = -33.5644503741453 +624000 ekin = 10.5781077609575 | erot = 27.789174960007 | epot = -71.9317330966645 | etot = -33.5644503757 +625000 ekin = 11.0534790497405 | erot = 27.9443540028375 | epot = -72.5622834286287 | etot = -33.5644503760506 +626000 ekin = 11.6650239614417 | erot = 27.9236660631623 | epot = -73.1531404000459 | etot = -33.5644503754418 +627000 ekin = 12.4090657081618 | erot = 27.7401487508296 | epot = -73.713664833205 | etot = -33.5644503742135 +628000 ekin = 13.2797303336247 | erot = 27.4180442690277 | epot = -74.2622249753901 | etot = -33.5644503727378 +629000 ekin = 14.2227247808597 | erot = 26.9288523652634 | epot = -74.7160277925057 | etot = -33.5644506463826 +630000 ekin = 14.6371369646358 | erot = 25.6849986217032 | epot = -73.8865860618273 | etot = -33.5644504754884 +631000 ekin = 15.1932748232492 | erot = 24.8015291118369 | epot = -73.5592542921839 | etot = -33.5644503570978 +632000 ekin = 16.5842231811831 | erot = 25.1927867337753 | epot = -75.3414603985266 | etot = -33.5644504835681 +633000 ekin = 18.1129981057209 | erot = 25.8399990860739 | epot = -77.5174478422231 | etot = -33.5644506504283 +634000 ekin = 19.1483265833795 | erot = 25.7387528538212 | epot = -78.4515299869786 | etot = -33.5644505497779 +635000 ekin = 20.1638306083842 | erot = 25.6154971451023 | epot = -79.3437783074232 | etot = -33.5644505539367 +636000 ekin = 21.1529452192774 | erot = 25.4927802227977 | epot = -80.210176001065 | etot = -33.5644505589899 +637000 ekin = 22.0768404119804 | erot = 25.3376757556836 | epot = -80.9789667313978 | etot = -33.5644505637338 +638000 ekin = 22.8998086493368 | erot = 25.1175243540521 | epot = -81.581783570336 | etot = -33.5644505669471 +639000 ekin = 23.5958452405688 | erot = 24.8103240278057 | epot = -81.9706198363764 | etot = -33.5644505680019 +640000 ekin = 24.1448393944085 | erot = 24.4104070782069 | epot = -82.1196970406963 | etot = -33.5644505680809 +641000 ekin = 24.5337741515846 | erot = 23.9290519078285 | epot = -82.0272766241422 | etot = -33.5644505647291 +642000 ekin = 24.7698696442131 | erot = 23.3958020420911 | epot = -81.7301222479835 | etot = -33.5644505616793 +643000 ekin = 24.8669267979412 | erot = 22.8392829414695 | epot = -81.2706602981471 | etot = -33.5644505587364 +644000 ekin = 24.8431155053321 | erot = 22.2830723087654 | epot = -80.6906383703371 | etot = -33.5644505562396 +645000 ekin = 24.7193046979064 | erot = 21.7428697630937 | epot = -80.0266250151886 | etot = -33.5644505541885 +646000 ekin = 24.5180931831024 | erot = 21.2270132553 | epot = -79.3095569908572 | etot = -33.5644505524548 +647000 ekin = 24.2628521138149 | erot = 20.7388201346271 | epot = -78.5661227994122 | etot = -33.5644505509702 +648000 ekin = 23.9761808148133 | erot = 20.2787945273933 | epot = -77.8194258919934 | etot = -33.5644505497868 +649000 ekin = 23.6778736566609 | erot = 19.8458221794067 | epot = -77.0881463850653 | etot = -33.5644505489977 +650000 ekin = 23.3831896156548 | erot = 19.4375683305137 | epot = -76.3852084947824 | etot = -33.5644505486139 +651000 ekin = 23.1045251412741 | erot = 19.0455994386574 | epot = -75.7145751292058 | etot = -33.5644505492743 +652000 ekin = 22.8525540925228 | erot = 18.6600582438882 | epot = -75.0770628853385 | etot = -33.5644505489275 +653000 ekin = 22.6343633058236 | erot = 18.2797742485017 | epot = -74.4785881025892 | etot = -33.564450548264 +654000 ekin = 22.4577061635195 | erot = 17.9066943674651 | epot = -73.9288510781073 | etot = -33.5644505471227 +655000 ekin = 22.3323244924946 | erot = 17.5466477594773 | epot = -73.4434227975466 | etot = -33.5644505455747 +656000 ekin = 22.2694639419047 | erot = 17.2090068004228 | epot = -73.0429212862265 | etot = -33.5644505438989 +657000 ekin = 22.2796962966157 | erot = 16.9050137467998 | epot = -72.7491605859738 | etot = -33.5644505425584 +658000 ekin = 22.369639071293 | erot = 16.6447644948982 | epot = -72.5788541082823 | etot = -33.5644505420911 +659000 ekin = 22.5385894789304 | erot = 16.4332539533158 | epot = -72.5362939752044 | etot = -33.5644505429582 +660000 ekin = 22.7761662594052 | erot = 16.2664693850933 | epot = -72.6070861898631 | etot = -33.5644505453646 +661000 ekin = 23.0623022457157 | erot = 16.1290340495213 | epot = -72.7557868419576 | etot = -33.5644505467205 +662000 ekin = 23.3837240382632 | erot = 15.9907831573615 | epot = -72.9389579063317 | etot = -33.564450710707 +663000 ekin = 23.054148007274 | erot = 16.1177804827538 | epot = -72.7363790499092 | etot = -33.5644505598814 +664000 ekin = 22.9781515350229 | erot = 16.5698259294712 | epot = -73.112428112566 | etot = -33.5644506480719 +665000 ekin = 23.3749786895457 | erot = 16.411782739857 | epot = -73.3512119977732 | etot = -33.5644505683704 +666000 ekin = 23.723950183745 | erot = 16.0357448193694 | epot = -73.3241455698056 | etot = -33.5644505666911 +667000 ekin = 24.0215049432174 | erot = 15.6311856367398 | epot = -73.2171411428858 | etot = -33.5644505629285 +668000 ekin = 24.2720292261732 | erot = 15.2431977236565 | epot = -73.0796775091056 | etot = -33.5644505592759 +669000 ekin = 24.4823401830215 | erot = 14.9164487057936 | epot = -72.9632394451725 | etot = -33.5644505563574 +670000 ekin = 24.6591929157758 | erot = 14.6865199575477 | epot = -72.9101634276307 | etot = -33.5644505543073 +671000 ekin = 24.7891522537242 | erot = 14.5781166474215 | epot = -72.9317194571598 | etot = -33.5644505560141 +672000 ekin = 24.8512867490322 | erot = 14.6015183441379 | epot = -73.0172556484841 | etot = -33.564450555314 +673000 ekin = 24.8569569351995 | erot = 14.7562217139438 | epot = -73.1776292037397 | etot = -33.5644505545965 +674000 ekin = 24.8222537578926 | erot = 15.0373554089786 | epot = -73.4240597206982 | etot = -33.564450553827 +675000 ekin = 24.7663204261064 | erot = 15.4372951197778 | epot = -73.7680660991378 | etot = -33.5644505532536 +676000 ekin = 24.7079731413268 | erot = 15.9453732717859 | epot = -74.217796966472 | etot = -33.5644505533592 +677000 ekin = 24.6606038390545 | erot = 16.5455776363011 | epot = -74.7706320301637 | etot = -33.5644505548081 +678000 ekin = 24.6267378751708 | erot = 17.2129758022366 | epot = -75.4041642354332 | etot = -33.5644505580258 +679000 ekin = 24.5940505555973 | erot = 17.9117017671719 | epot = -76.0702028857369 | etot = -33.5644505629677 +680000 ekin = 24.5356055102642 | erot = 18.5957689118677 | epot = -76.6958249909574 | etot = -33.5644505688256 +681000 ekin = 24.4156570901708 | erot = 19.2149559866325 | epot = -77.1950636509461 | etot = -33.5644505741429 +682000 ekin = 24.1989519856416 | erot = 19.7242966851149 | epot = -77.487699248418 | etot = -33.5644505776614 +683000 ekin = 23.8604728484841 | erot = 20.0938581680861 | epot = -77.5187815945976 | etot = -33.5644505780274 +684000 ekin = 23.3975557793202 | erot = 20.3180971821174 | epot = -77.2801035368968 | etot = -33.5644505754592 +685000 ekin = 22.8290459842939 | erot = 20.4129669401602 | epot = -76.8064634953545 | etot = -33.5644505709004 +686000 ekin = 22.1833688830902 | erot = 20.3969948298234 | epot = -76.1448143090756 | etot = -33.564450596162 +687000 ekin = 21.4529188825682 | erot = 20.1567338484389 | epot = -75.1741032961385 | etot = -33.5644505651314 +688000 ekin = 20.8420414150976 | erot = 19.8330340944162 | epot = -74.2395260509536 | etot = -33.5644505414398 +689000 ekin = 20.485045480985 | erot = 19.6177759067974 | epot = -73.667271944758 | etot = -33.5644505569757 +690000 ekin = 20.22367052676 | erot = 19.4736760217004 | epot = -73.2617971257719 | etot = -33.5644505773115 +691000 ekin = 19.9277329716986 | erot = 19.3525548976992 | epot = -72.8447384077161 | etot = -33.5644505383183 +692000 ekin = 19.7615779528863 | erot = 19.3271485942255 | epot = -72.6531770849096 | etot = -33.5644505377978 +693000 ekin = 19.7317397131701 | erot = 19.4147876349782 | epot = -72.7109778869691 | etot = -33.5644505388208 +694000 ekin = 19.8186070325659 | erot = 19.6208277623457 | epot = -73.0038853361764 | etot = -33.5644505412647 +695000 ekin = 19.9894250230478 | erot = 19.941877147877 | epot = -73.4957527156739 | etot = -33.5644505447491 +696000 ekin = 20.2029739943976 | erot = 20.3669312863332 | epot = -74.1343558293723 | etot = -33.5644505486415 +697000 ekin = 20.4154400727664 | erot = 20.880919300581 | epot = -74.8608099257857 | etot = -33.5644505524382 +698000 ekin = 20.5862067302191 | erot = 21.4669039242718 | epot = -75.6175612102066 | etot = -33.5644505557157 +699000 ekin = 20.6825995314592 | erot = 22.1076466744899 | epot = -76.3546967641855 | etot = -33.5644505582364 +700000 ekin = 20.6830084841778 | erot = 22.7863311593422 | epot = -77.0337902034447 | etot = -33.5644505599247 +701000 ekin = 20.578193148326 | erot = 23.4865818235912 | epot = -77.629225532724 | etot = -33.5644505608068 +702000 ekin = 20.3710754301549 | erot = 24.1923776458902 | epot = -78.1279036369795 | etot = -33.5644505609343 +703000 ekin = 20.0753347575173 | erot = 24.888467252762 | epot = -78.528252570647 | etot = -33.5644505603677 +704000 ekin = 19.7130379610838 | erot = 25.5614200023189 | epot = -78.838908522607 | etot = -33.5644505592043 +705000 ekin = 19.3114467602167 | erot = 26.2008176281874 | epot = -79.0767149460512 | etot = -33.564450557647 +706000 ekin = 18.8991937919881 | erot = 26.7996687691974 | epot = -79.2633131172258 | etot = -33.5644505560403 +707000 ekin = 18.5022273016031 | erot = 27.3532672566161 | epot = -79.4199451130548 | etot = -33.5644505548355 +708000 ekin = 18.1401729300363 | erot = 27.8564306963449 | epot = -79.5610541808569 | etot = -33.5644505544757 +709000 ekin = 17.8234464200403 | erot = 28.2999901805008 | epot = -79.6878871558114 | etot = -33.5644505552703 +710000 ekin = 17.5523632022352 | erot = 28.66784646393 | epot = -79.7846602233792 | etot = -33.564450557214 +711000 ekin = 17.319410981167 | erot = 28.9359249877842 | epot = -79.8197865289555 | etot = -33.5644505600043 +712000 ekin = 17.1112174759792 | erot = 29.0741670939005 | epot = -79.7498351329345 | etot = -33.5644505630547 +713000 ekin = 16.9121266207384 | erot = 29.0513180252372 | epot = -79.5278952115921 | etot = -33.5644505656165 +714000 ekin = 16.7079630671362 | erot = 28.8416092685853 | epot = -79.1140229027166 | etot = -33.564450566995 +715000 ekin = 16.4890214415111 | erot = 28.4313561606375 | epot = -78.4848281689488 | etot = -33.5644505668002 +716000 ekin = 16.2513970083694 | erot = 27.8230898675347 | epot = -77.6389374409925 | etot = -33.5644505650884 +717000 ekin = 15.9963403731169 | erot = 27.0356716312561 | epot = -76.5964625666635 | etot = -33.5644505622904 +718000 ekin = 15.7361303250895 | erot = 26.1105494914754 | epot = -75.4111303728763 | etot = -33.5644505563113 +719000 ekin = 15.4991442332756 | erot = 25.1078869435359 | epot = -74.1714817315667 | etot = -33.5644505547552 +720000 ekin = 15.2869109984327 | erot = 24.051118277072 | epot = -72.9024798285824 | etot = -33.5644505530778 +721000 ekin = 15.0983958368563 | erot = 22.9636187921636 | epot = -71.6264651803974 | etot = -33.5644505513775 +722000 ekin = 14.9325120658119 | erot = 21.8688846316655 | epot = -70.3658472497603 | etot = -33.5644505522828 +723000 ekin = 14.7807572560571 | erot = 20.783177409075 | epot = -69.1283852152817 | etot = -33.5644505501496 +724000 ekin = 14.6422909698242 | erot = 19.7295658973655 | epot = -67.9363074154255 | etot = -33.5644505482357 +725000 ekin = 14.5216204992091 | erot = 18.7315290225185 | epot = -66.8176000682293 | etot = -33.5644505465018 +726000 ekin = 14.4243651447271 | erot = 17.8092496646936 | epot = -65.7980653543268 | etot = -33.5644505449061 +727000 ekin = 14.3569475465798 | erot = 16.9804196385917 | epot = -64.9018177285995 | etot = -33.564450543428 +728000 ekin = 14.2536930559593 | erot = 16.2469828282715 | epot = -64.0651265345919 | etot = -33.5644506503612 +729000 ekin = 13.8457257235901 | erot = 15.9222518581098 | epot = -63.3324280824188 | etot = -33.5644505007189 +730000 ekin = 14.0260810331572 | erot = 15.9641149780232 | epot = -63.5546467085729 | etot = -33.5644506973925 +731000 ekin = 14.2598526174267 | erot = 15.8407237779026 | epot = -63.6650270928699 | etot = -33.5644506975406 +732000 ekin = 14.5606957082 | erot = 15.8547631025675 | epot = -63.9799095095013 | etot = -33.5644506987338 +733000 ekin = 14.9193813420873 | erot = 16.0002143198209 | epot = -64.4840463630918 | etot = -33.5644507011835 +734000 ekin = 15.3191392217664 | erot = 16.2611439998487 | epot = -65.1447339265492 | etot = -33.5644507049341 +735000 ekin = 15.7356018991576 | erot = 16.6113471097583 | epot = -65.9113997186633 | etot = -33.5644507097475 +736000 ekin = 16.1415246377564 | erot = 17.0234641328674 | epot = -66.7294394793124 | etot = -33.5644507086886 +737000 ekin = 16.5186056071986 | erot = 17.4895868028313 | epot = -67.5726431223686 | etot = -33.5644507123387 +738000 ekin = 16.8458492085384 | erot = 17.9860152350135 | epot = -68.396315158488 | etot = -33.5644507149361 +739000 ekin = 17.1101498629012 | erot = 18.4929848437288 | epot = -69.167585422606 | etot = -33.5644507159759 +740000 ekin = 17.3014321651814 | erot = 18.9830167810243 | epot = -69.8488996784293 | etot = -33.5644507322236 +741000 ekin = 17.386590010487 | erot = 19.3806296469325 | epot = -70.3316703890898 | etot = -33.5644507316703 +742000 ekin = 17.3696644696972 | erot = 19.6766235531722 | epot = -70.6107387526117 | etot = -33.5644507297423 +743000 ekin = 17.2668900413887 | erot = 19.8790967523848 | epot = -70.7104375210217 | etot = -33.5644507272482 +744000 ekin = 17.0976280278394 | erot = 20.0010316352814 | epot = -70.6631103878251 | etot = -33.5644507247043 +745000 ekin = 16.8806625291024 | erot = 20.057055059626 | epot = -70.5021683110215 | etot = -33.5644507222932 +746000 ekin = 16.6327129002015 | erot = 20.0624105110988 | epot = -70.2595741313054 | etot = -33.5644507200051 +747000 ekin = 16.3685004950096 | erot = 20.033016856487 | epot = -69.9659680692887 | etot = -33.5644507177921 +748000 ekin = 16.1014103999543 | erot = 19.9854814659263 | epot = -69.6513425815366 | etot = -33.564450715656 +749000 ekin = 15.8440980133595 | erot = 19.9365592321122 | epot = -69.345107959121 | etot = -33.5644507136493 +750000 ekin = 15.6090531913871 | erot = 19.903896348463 | epot = -69.0774002509923 | etot = -33.5644507111422 +751000 ekin = 15.408391615066 | erot = 19.9047162348154 | epot = -68.8775585596421 | etot = -33.5644507097607 +752000 ekin = 15.2531866583631 | erot = 19.9485427704181 | epot = -68.7661801374899 | etot = -33.5644507087087 +753000 ekin = 15.1543901558436 | erot = 20.0407526996777 | epot = -68.7595935635481 | etot = -33.5644507080268 +754000 ekin = 15.1228286565093 | erot = 20.1821712344388 | epot = -68.8694505987027 | etot = -33.5644507077546 +755000 ekin = 15.1688994236201 | erot = 20.3687544760721 | epot = -69.1021046076738 | etot = -33.5644507079815 +756000 ekin = 15.3014995511365 | erot = 20.5913112901341 | epot = -69.4572615501853 | etot = -33.5644507089146 +757000 ekin = 15.5255754908458 | erot = 20.8349492485987 | epot = -69.9249754503695 | etot = -33.564450710925 +758000 ekin = 15.8381446956662 | erot = 21.0780442729328 | epot = -70.4806396830074 | etot = -33.5644507144084 +759000 ekin = 16.2241238949829 | erot = 21.291351107698 | epot = -71.0799257220707 | etot = -33.5644507193898 +760000 ekin = 16.6551901643007 | erot = 21.4392176816081 | epot = -71.6588585709879 | etot = -33.5644507250792 +761000 ekin = 17.0950183929184 | erot = 21.4853061130269 | epot = -72.1447752357869 | etot = -33.5644507298415 +762000 ekin = 17.5106763995147 | erot = 21.4029539273073 | epot = -72.4780810587706 | etot = -33.5644507319486 +763000 ekin = 17.8846255668858 | erot = 21.185914549962 | epot = -72.6349908475012 | etot = -33.5644507306534 +764000 ekin = 18.2201199371193 | erot = 20.8529192973068 | epot = -72.6374899610343 | etot = -33.5644507266082 +765000 ekin = 18.5372583928787 | erot = 20.4430950204984 | epot = -72.544804134769 | etot = -33.564450721392 +766000 ekin = 18.86309963268 | erot = 20.0050052471612 | epot = -72.4325555962364 | etot = -33.5644507163952 +767000 ekin = 19.2212066783145 | erot = 19.5864803417602 | epot = -72.3721377327923 | etot = -33.5644507127176 +768000 ekin = 19.6245116668901 | erot = 19.2265552432954 | epot = -72.4155176210351 | etot = -33.5644507108497 +769000 ekin = 20.0721792306237 | erot = 18.9509745495803 | epot = -72.5876044911024 | etot = -33.5644507108984 +770000 ekin = 20.5498085990298 | erot = 18.7702787055214 | epot = -72.884538017272 | etot = -33.5644507127209 +771000 ekin = 21.0321028839958 | erot = 18.679435439756 | epot = -73.2759890396338 | etot = -33.5644507158821 +772000 ekin = 21.4851799397904 | erot = 18.6615620363116 | epot = -73.7111926963688 | etot = -33.5644507202668 +773000 ekin = 21.8752230439093 | erot = 18.6848228542269 | epot = -74.1244966228291 | etot = -33.5644507246929 +774000 ekin = 22.1763496427708 | erot = 18.7081814097347 | epot = -74.4489817807521 | etot = -33.5644507282467 +775000 ekin = 22.3745717791238 | erot = 18.6931201232722 | epot = -74.6321426323703 | etot = -33.5644507299744 +776000 ekin = 22.4709552224375 | erot = 18.6135457350496 | epot = -74.648951686955 | etot = -33.564450729468 +777000 ekin = 22.4798367585086 | erot = 18.4639882108411 | epot = -74.5082756956863 | etot = -33.5644507263366 +778000 ekin = 22.4355420339161 | erot = 18.2585534539139 | epot = -74.2585462089044 | etot = -33.5644507210745 +779000 ekin = 22.3843529355789 | erot = 18.0309205308365 | epot = -73.9797241813393 | etot = -33.5644507149239 +780000 ekin = 22.3744386445496 | erot = 17.8258066816941 | epot = -73.7646960358077 | etot = -33.5644507095641 +781000 ekin = 22.1317599829093 | erot = 17.6891439214798 | epot = -73.3853547353444 | etot = -33.5644508309553 +782000 ekin = 21.1592753937775 | erot = 17.9407979297457 | epot = -72.6645240432862 | etot = -33.564450719763 +783000 ekin = 20.4598020812476 | erot = 19.0285770550549 | epot = -73.052829858984 | etot = -33.5644507226814 +784000 ekin = 20.5205611486876 | erot = 20.4251816834892 | epot = -74.5101936712772 | etot = -33.5644508391004 +785000 ekin = 20.9642653572837 | erot = 20.9633174771005 | epot = -75.4920336619114 | etot = -33.5644508275272 +786000 ekin = 21.4400765968759 | erot = 21.061583090539 | epot = -76.0661105191519 | etot = -33.5644508317371 +787000 ekin = 21.8830668853208 | erot = 21.0574506776045 | epot = -76.5049683963306 | etot = -33.5644508334054 +788000 ekin = 22.2673243737814 | erot = 20.9464326031856 | epot = -76.7782078095427 | etot = -33.5644508325756 +789000 ekin = 22.5826671465141 | erot = 20.7432248255376 | epot = -76.8903428020209 | etot = -33.5644508299692 +790000 ekin = 22.8323066866154 | erot = 20.4741989828028 | epot = -76.8709564960782 | etot = -33.56445082666 +791000 ekin = 23.0272356221831 | erot = 20.1684029992233 | epot = -76.7600894450125 | etot = -33.5644508236061 +792000 ekin = 23.1800436940963 | erot = 19.8507212176288 | epot = -76.5952157330443 | etot = -33.5644508213191 +793000 ekin = 23.300603133044 | erot = 19.5391467337423 | epot = -76.404200686658 | etot = -33.5644508198717 +794000 ekin = 23.3943971223733 | erot = 19.2453890910844 | epot = -76.2042370325532 | etot = -33.5644508190955 +795000 ekin = 23.4629811579683 | erot = 18.9772359492812 | epot = -76.0046679259086 | etot = -33.5644508186592 +796000 ekin = 23.5050545285291 | erot = 18.7401074031681 | epot = -75.8096127503046 | etot = -33.5644508186073 +797000 ekin = 23.5179235663088 | erot = 18.5376020828532 | epot = -75.6199764678595 | etot = -33.5644508186975 +798000 ekin = 23.4993095514253 | erot = 18.3721088645044 | epot = -75.4358692347521 | etot = -33.5644508188224 +799000 ekin = 23.4489395597834 | erot = 18.2446734411486 | epot = -75.258063819795 | etot = -33.564450818863 +800000 ekin = 23.3700597315759 | erot = 18.1549836094423 | epot = -75.0894941596996 | etot = -33.5644508186813 +801000 ekin = 23.2706429321765 | erot = 18.1018392066988 | epot = -74.9369329570152 | etot = -33.5644508181399 +802000 ekin = 23.1638659253445 | erot = 18.0841621417591 | epot = -74.8124788842758 | etot = -33.5644508171722 +803000 ekin = 23.0673439652931 | erot = 18.1021655927045 | epot = -74.7339603738614 | etot = -33.5644508158639 +804000 ekin = 23.0007989401313 | erot = 18.1579717421609 | epot = -74.7232214967841 | etot = -33.564450814492 +805000 ekin = 22.9823371371263 | erot = 18.2549251648251 | epot = -74.8017131154778 | etot = -33.5644508135264 +806000 ekin = 23.0241641619703 | erot = 18.3954330766867 | epot = -74.984048052 | etot = -33.5644508133431 +807000 ekin = 23.1289646264206 | erot = 18.5785443252248 | epot = -75.2719597659602 | etot = -33.5644508143147 +808000 ekin = 23.2881607697434 | erot = 18.7969609309069 | epot = -75.6495725171493 | etot = -33.5644508164989 +809000 ekin = 23.4826910126068 | erot = 19.0356597574091 | epot = -76.0828015896723 | etot = -33.5644508196564 +810000 ekin = 23.6859311917307 | erot = 19.2727961935001 | epot = -76.5231782085194 | etot = -33.5644508232885 +811000 ekin = 23.8683330193095 | erot = 19.4824424681752 | epot = -76.9152263142569 | etot = -33.5644508267723 +812000 ekin = 24.0021280336694 | erot = 19.6390320771543 | epot = -77.2056109397628 | etot = -33.5644508289391 +813000 ekin = 24.0705831548813 | erot = 19.7220219145477 | epot = -77.3570559007636 | etot = -33.5644508313346 +814000 ekin = 24.0556011517812 | erot = 19.7197957998033 | epot = -77.3398477836966 | etot = -33.5644508321121 +815000 ekin = 23.9426529222313 | erot = 19.6314238633418 | epot = -77.1385276168128 | etot = -33.5644508312396 +816000 ekin = 23.731133693213 | erot = 19.466072036005 | epot = -76.7616565581624 | etot = -33.5644508289444 +817000 ekin = 23.4336685350294 | erot = 19.2405112303572 | epot = -76.2386305910159 | etot = -33.5644508256293 +818000 ekin = 23.0739945646645 | erot = 18.9755381783867 | epot = -75.6139835648237 | etot = -33.5644508217725 +819000 ekin = 22.6837324026765 | erot = 18.6923648026043 | epot = -74.9405480232895 | etot = -33.5644508180087 +820000 ekin = 22.2835291279714 | erot = 18.4096381976571 | epot = -74.2576181415066 | etot = -33.5644508158781 +821000 ekin = 21.8822278938176 | erot = 18.141291498877 | epot = -73.5879702071845 | etot = -33.5644508144899 +822000 ekin = 21.4884880533111 | erot = 17.8956786276998 | epot = -72.9486174948433 | etot = -33.5644508138324 +823000 ekin = 21.1064787927768 | erot = 17.6755757474125 | epot = -72.3465053539623 | etot = -33.564450813773 +824000 ekin = 20.7370980701816 | erot = 17.4789023716297 | epot = -71.7804512559058 | etot = -33.5644508140945 +825000 ekin = 20.3797998929284 | erot = 17.3000855940531 | epot = -71.2443363015056 | etot = -33.5644508145241 +826000 ekin = 20.0346218856065 | erot = 17.1319532523354 | epot = -70.7310259527282 | etot = -33.5644508147862 +827000 ekin = 19.7039740663547 | erot = 16.9679189158217 | epot = -70.2363437968243 | etot = -33.5644508146479 +828000 ekin = 19.3938011099896 | erot = 16.8040573647366 | epot = -69.7623092887102 | etot = -33.5644508139841 +829000 ekin = 19.1138486595862 | erot = 16.6405709737945 | epot = -69.3188704461918 | etot = -33.5644508128111 +830000 ekin = 18.8769326813353 | erot = 16.4822215963422 | epot = -68.9236050889638 | etot = -33.5644508112863 +831000 ekin = 18.697311774337 | erot = 16.3375582362052 | epot = -68.5993208202243 | etot = -33.5644508096821 +832000 ekin = 18.5884699042913 | erot = 16.2171194616771 | epot = -68.3700401742869 | etot = -33.5644508083185 +833000 ekin = 18.5607795988464 | erot = 16.131079329091 | epot = -68.2563097354189 | etot = -33.5644508074815 +834000 ekin = 18.6195655893721 | erot = 16.0869173655938 | epot = -68.2709337623352 | etot = -33.5644508073693 +835000 ekin = 18.7639745681618 | erot = 16.0875916783619 | epot = -68.4160170545793 | etot = -33.5644508080557 +836000 ekin = 18.9868442891856 | erot = 16.130519235032 | epot = -68.6818143337116 | etot = -33.5644508094941 +837000 ekin = 19.2754657692627 | erot = 16.207438470387 | epot = -69.0473550511925 | etot = -33.5644508115428 +838000 ekin = 19.6129197642166 | erot = 16.3051003168942 | epot = -69.4824708951133 | etot = -33.5644508140025 +839000 ekin = 19.9795904915988 | erot = 16.4066729969167 | epot = -69.9507143051619 | etot = -33.5644508166465 +840000 ekin = 20.3545159452212 | erot = 16.4936833341199 | epot = -70.4126500985958 | etot = -33.5644508192548 +841000 ekin = 20.7164052641964 | erot = 16.548246927735 | epot = -70.829103013567 | etot = -33.5644508216356 +842000 ekin = 21.0443277173709 | erot = 16.5552492658878 | epot = -71.1640278069013 | etot = -33.5644508236425 +843000 ekin = 21.3182343501173 | erot = 16.504098715485 | epot = -71.3867838907757 | etot = -33.5644508251735 +844000 ekin = 21.5195641371082 | erot = 16.3898128616543 | epot = -71.4738278249128 | etot = -33.5644508261503 +845000 ekin = 21.6321888572324 | erot = 16.2134453017857 | epot = -71.4100849855142 | etot = -33.5644508264961 +846000 ekin = 21.6437998337389 | erot = 15.9820204440426 | epot = -71.1902711039102 | etot = -33.5644508261287 +847000 ekin = 21.5475782511098 | erot = 15.7081282908899 | epot = -70.8201573669942 | etot = -33.5644508249945 +848000 ekin = 21.3436927799336 | erot = 15.4091281568063 | epot = -70.3172717598687 | etot = -33.5644508231288 +849000 ekin = 21.040018068204 | erot = 15.1057456387123 | epot = -69.7102145276103 | etot = -33.564450820694 +850000 ekin = 20.6516241479064 | erot = 14.8199821289072 | epot = -69.0360570947859 | etot = -33.5644508179724 +851000 ekin = 20.1989966769928 | erot = 14.5725796445398 | epot = -68.3360271368306 | etot = -33.5644508152979 +852000 ekin = 19.7054052282539 | erot = 14.3805531694316 | epot = -67.6504092106676 | etot = -33.5644508129822 +853000 ekin = 19.1940724659069 | erot = 14.2553081918317 | epot = -67.013831468985 | etot = -33.5644508112464 +854000 ekin = 18.685752406539 | erot = 14.2015963027567 | epot = -66.4517995195066 | etot = -33.5644508102108 +855000 ekin = 18.1970763793973 | erot = 14.217263432367 | epot = -65.9787906216679 | etot = -33.5644508099036 +856000 ekin = 17.7397499755394 | erot = 14.293605095631 | epot = -65.597805881444 | etot = -33.5644508102736 +857000 ekin = 17.3205057828376 | erot = 14.4162007415788 | epot = -65.3011573356223 | etot = -33.5644508112059 +858000 ekin = 16.9416544321828 | erot = 14.5662556892476 | epot = -65.0723609339437 | etot = -33.5644508125133 +859000 ekin = 16.6020780530239 | erot = 14.7225727582617 | epot = -64.8891016252306 | etot = -33.5644508139451 +860000 ekin = 16.2985125202782 | erot = 14.8641879511938 | epot = -64.7271512866837 | etot = -33.5644508152118 +861000 ekin = 16.0269335804234 | erot = 14.9734306247742 | epot = -64.5648150212404 | etot = -33.5644508160429 +862000 ekin = 15.7838145531257 | erot = 15.0388248710163 | epot = -64.3870902403884 | etot = -33.5644508162464 +863000 ekin = 15.5670277438764 | erot = 15.0570871966147 | epot = -64.1885657562588 | etot = -33.5644508157676 +864000 ekin = 15.3762443300744 | erot = 15.0336448974535 | epot = -63.9743400422222 | etot = -33.5644508146943 +865000 ekin = 15.2131876579387 | erot = 14.9816007216251 | epot = -63.7592391926681 | etot = -33.5644508131043 +866000 ekin = 15.0809818320607 | erot = 14.9194629923979 | epot = -63.5648956359166 | etot = -33.5644508114581 +867000 ekin = 14.9827726531226 | erot = 14.8683323185733 | epot = -63.4155557815486 | etot = -33.5644508098527 +868000 ekin = 14.9218011269598 | erot = 14.8493296883198 | epot = -63.3355816237487 | etot = -33.5644508084691 +869000 ekin = 14.9010185138682 | erot = 14.8813222897364 | epot = -63.3467916110622 | etot = -33.5644508074576 +870000 ekin = 14.9227801778206 | erot = 14.9789108530707 | epot = -63.4661418378863 | etot = -33.5644508069951 +871000 ekin = 14.9884139368942 | erot = 15.1503817706812 | epot = -63.703246514838 | etot = -33.5644508072627 +872000 ekin = 15.0976914328012 | erot = 15.3955923521635 | epot = -64.0577345933959 | etot = -33.5644508084312 +873000 ekin = 15.2480781394194 | erot = 15.7042636320403 | epot = -64.5167925820518 | etot = -33.5644508105921 +874000 ekin = 15.4340038880574 | erot = 16.055356092982 | epot = -65.053810794677 | etot = -33.5644508136376 +875000 ekin = 15.6465534583829 | erot = 16.4187317020441 | epot = -65.6297359776216 | etot = -33.5644508171946 +876000 ekin = 15.8739222035519 | erot = 16.7595446910416 | epot = -66.1979177152847 | etot = -33.5644508206912 +877000 ekin = 16.1027155819911 | erot = 17.0444943473801 | epot = -66.7116607529112 | etot = -33.5644508235401 +878000 ekin = 16.319791048708 | erot = 17.2478151737007 | epot = -67.1320570477561 | etot = -33.5644508253474 +879000 ekin = 16.513852143331 | erot = 17.3548092235238 | epot = -67.4331121929392 | etot = -33.5644508260845 +880000 ekin = 16.6772706666643 | erot = 17.3624918756169 | epot = -67.6042133678519 | etot = -33.5644508255706 +881000 ekin = 16.8080553843206 | erot = 17.2784522473064 | epot = -67.6509584556495 | etot = -33.5644508240226 +882000 ekin = 16.9100399156744 | erot = 17.1190222525855 | epot = -67.5935129898763 | etot = -33.5644508216164 +883000 ekin = 16.9925722017344 | erot = 16.9073416710475 | epot = -67.4643646914728 | etot = -33.5644508186909 +884000 ekin = 17.0687034106809 | erot = 16.6704808404549 | epot = -67.3036350669103 | etot = -33.5644508157744 +885000 ekin = 17.1519974231529 | erot = 16.4352378856248 | epot = -67.1516861222243 | etot = -33.5644508134466 +886000 ekin = 17.2529390407585 | erot = 16.2234313547558 | epot = -67.0408212076545 | etot = -33.5644508121402 +887000 ekin = 17.3762921647762 | erot = 16.0482363412789 | epot = -66.9889793180409 | etot = -33.5644508119859 +888000 ekin = 17.520362098505 | erot = 15.9127130226943 | epot = -66.9975259340197 | etot = -33.5644508128205 +889000 ekin = 17.6781644467692 | erot = 15.8105908148255 | epot = -67.053206075905 | etot = -33.5644508143103 +890000 ekin = 17.8397117367786 | erot = 15.7285450848103 | epot = -67.1327076370755 | etot = -33.5644508154865 +891000 ekin = 17.9946822418325 | erot = 15.6526652214473 | epot = -67.2117982809621 | etot = -33.5644508176823 +892000 ekin = 18.1331274177217 | erot = 15.563184660984 | epot = -67.2607628981432 | etot = -33.5644508194375 +893000 ekin = 18.2472194998205 | erot = 15.4391901295465 | epot = -67.2508604500035 | etot = -33.5644508206365 +894000 ekin = 18.3321686671843 | erot = 15.2648175339455 | epot = -67.1614370222908 | etot = -33.564450821161 +895000 ekin = 18.3862908814765 | erot = 15.0310128841995 | epot = -66.9817545866243 | etot = -33.5644508209484 +896000 ekin = 18.4109116210726 | erot = 14.7366844097439 | epot = -66.7120468508501 | etot = -33.5644508200336 +897000 ekin = 18.4100490066795 | erot = 14.3885926448155 | epot = -66.3630924700693 | etot = -33.5644508185744 +898000 ekin = 18.3898281685202 | erot = 13.9998000563491 | epot = -65.9540790416773 | etot = -33.5644508168081 +899000 ekin = 18.3577139299705 | erot = 13.5871378088075 | epot = -65.509302553754 | etot = -33.564450814976 +900000 ekin = 18.3217786311141 | erot = 13.1685630404219 | epot = -65.054792484781 | etot = -33.5644508132449 +901000 ekin = 18.2902589942974 | erot = 12.7612484276711 | epot = -64.6159582336337 | etot = -33.5644508116652 +902000 ekin = 18.2715810710039 | erot = 12.3808553804282 | epot = -64.2168872615955 | etot = -33.5644508101635 +903000 ekin = 18.2748902577742 | erot = 12.04197991098 | epot = -63.8813209773376 | etot = -33.5644508085834 +904000 ekin = 18.3109460803817 | erot = 11.7594273506552 | epot = -63.6348242377774 | etot = -33.5644508067406 +905000 ekin = 18.393092548532 | erot = 11.5498594838196 | epot = -63.507402836842 | etot = -33.5644508044905 +906000 ekin = 18.5347341805732 | erot = 11.4295673220289 | epot = -63.5287523075689 | etot = -33.5644508049669 +907000 ekin = 18.7414362397562 | erot = 11.4045037441698 | epot = -63.7103907883216 | etot = -33.5644508043955 +908000 ekin = 19.01948896505 | erot = 11.4807236741048 | epot = -64.064663443761 | etot = -33.5644508046062 +909000 ekin = 19.370061418707 | erot = 11.6589605869467 | epot = -64.5934728113217 | etot = -33.5644508056681 +910000 ekin = 19.788210520863 | erot = 11.9333322638151 | epot = -65.2859935919935 | etot = -33.5644508073154 +911000 ekin = 20.2647618396155 | erot = 12.2921701370539 | epot = -66.1213827858005 | etot = -33.5644508091311 +912000 ekin = 20.7894338917871 | erot = 12.7195983389508 | epot = -67.0734830412077 | etot = -33.5644508104698 +913000 ekin = 21.3541857291101 | erot = 13.1939380946156 | epot = -68.1125746374356 | etot = -33.5644508137099 +914000 ekin = 21.9410171487178 | erot = 13.6876167577927 | epot = -69.1930847244104 | etot = -33.5644508179 +915000 ekin = 22.518884629029 | erot = 14.1693256816077 | epot = -70.252661133485 | etot = -33.5644508228483 +916000 ekin = 23.0495496122886 | erot = 14.6035757293001 | epot = -71.2175761703539 | etot = -33.5644508287652 +917000 ekin = 23.4897289756407 | erot = 14.9539952399446 | epot = -72.0081750488837 | etot = -33.5644508332984 +918000 ekin = 23.793918530387 | erot = 15.1976473317576 | epot = -72.5560167461632 | etot = -33.5644508840185 +919000 ekin = 23.6168045559219 | erot = 15.3655091451681 | epot = -72.546764543126 | etot = -33.564450842036 +920000 ekin = 23.1655316155466 | erot = 15.5814764778541 | epot = -72.3114589043119 | etot = -33.5644508109111 +921000 ekin = 22.8561009763955 | erot = 15.8041631554327 | epot = -72.2247149918464 | etot = -33.5644508600183 +922000 ekin = 22.4406172099256 | erot = 15.7102388759533 | epot = -71.7153069240717 | etot = -33.5644508381928 +923000 ekin = 21.8145072543786 | erot = 15.4204628569532 | epot = -70.7994209415843 | etot = -33.5644508302526 +924000 ekin = 21.0897106221477 | erot = 15.1252102346463 | epot = -69.7793716761032 | etot = -33.5644508193092 +925000 ekin = 20.3778961154116 | erot = 14.8990596223701 | epot = -68.8414065460385 | etot = -33.5644508082568 +926000 ekin = 19.7497733196884 | erot = 14.7841436172023 | epot = -68.0983677423196 | etot = -33.5644508054289 +927000 ekin = 19.2202389486492 | erot = 14.8057849928954 | epot = -67.5904747440152 | etot = -33.5644508024706 +928000 ekin = 18.8098178378655 | erot = 14.9862994179362 | epot = -67.3605680557094 | etot = -33.5644507999077 +929000 ekin = 18.5263530330417 | erot = 15.3189513447801 | epot = -67.4097551952486 | etot = -33.5644508174268 +930000 ekin = 18.3031582479208 | erot = 15.7144845870462 | epot = -67.5820936630876 | etot = -33.5644508281205 +931000 ekin = 18.0528353461445 | erot = 16.0920981649876 | epot = -67.7093843479757 | etot = -33.5644508368436 +932000 ekin = 17.7015072487275 | erot = 16.3874716161786 | epot = -67.6534297061045 | etot = -33.5644508411985 +933000 ekin = 17.211575779812 | erot = 16.5716045845824 | epot = -67.3476312032304 | etot = -33.5644508388361 +934000 ekin = 16.5514003367762 | erot = 16.6395832467501 | epot = -66.7554344853522 | etot = -33.564450901826 +935000 ekin = 15.4338979248173 | erot = 16.4795973814032 | epot = -65.4779461395113 | etot = -33.5644508332907 +936000 ekin = 14.2992444440305 | erot = 16.4524645769609 | epot = -64.3161598028593 | etot = -33.564450781868 +937000 ekin = 13.594877389297 | erot = 16.8307081817066 | epot = -63.9900363826699 | etot = -33.5644508116663 +938000 ekin = 13.1600926819737 | erot = 17.3617572865251 | epot = -64.0863008414443 | etot = -33.5644508729455 +939000 ekin = 12.6302856042602 | erot = 17.6616475412764 | epot = -63.8563839351059 | etot = -33.5644507895693 +940000 ekin = 12.1844103621837 | erot = 17.9750890379595 | epot = -63.7239501902423 | etot = -33.5644507900991 +941000 ekin = 11.8736812724101 | erot = 18.3544207840917 | epot = -63.79255284895 | etot = -33.5644507924482 +942000 ekin = 11.6856910034444 | erot = 18.7737996951239 | epot = -64.0239414943836 | etot = -33.5644507958152 +943000 ekin = 11.5993719863631 | erot = 19.1997647301752 | epot = -64.3635875159553 | etot = -33.564450799417 +944000 ekin = 11.5911163869142 | erot = 19.5969000490703 | epot = -64.7524672386315 | etot = -33.564450802647 +945000 ekin = 11.639459484541 | erot = 19.9326030898694 | epot = -65.1365133795222 | etot = -33.5644508051117 +946000 ekin = 11.7278293567757 | erot = 20.1807231909362 | epot = -65.4730033543077 | etot = -33.5644508065958 +947000 ekin = 11.8456010821895 | erot = 20.324153790967 | epot = -65.7342056801685 | etot = -33.5644508070121 +948000 ekin = 11.9879925809402 | erot = 20.3564922792948 | epot = -65.9089356666417 | etot = -33.5644508064067 +949000 ekin = 12.1551997602243 | erot = 20.2822909293999 | epot = -66.0019414945905 | etot = -33.5644508049663 +950000 ekin = 12.3510408470325 | erot = 20.115659623218 | epot = -66.0311512732532 | etot = -33.5644508030028 +951000 ekin = 12.5812930222758 | erot = 19.8773156844474 | epot = -66.0230595076182 | etot = -33.5644508008949 +952000 ekin = 12.8471183866925 | erot = 19.5848425912166 | epot = -65.9964117794652 | etot = -33.564450801556 +953000 ekin = 13.1479143636503 | erot = 19.2558560502527 | epot = -65.9682212137687 | etot = -33.5644507998657 +954000 ekin = 13.4859606885364 | erot = 18.9116614121342 | epot = -65.9620728994014 | etot = -33.5644507987308 +955000 ekin = 13.8607396756392 | erot = 18.5688220964155 | epot = -65.994012570258 | etot = -33.5644507982032 +956000 ekin = 14.2684790715045 | erot = 18.23867671937 | epot = -66.0716065890947 | etot = -33.5644507982202 +957000 ekin = 14.7022261388303 | erot = 17.9280212141735 | epot = -66.1946981516521 | etot = -33.5644507986483 +958000 ekin = 15.1523556915809 | erot = 17.6404102051721 | epot = -66.3572166960802 | etot = -33.5644507993272 +959000 ekin = 15.6074014520696 | erot = 17.3776018825342 | epot = -66.5494541347015 | etot = -33.5644508000977 +960000 ekin = 16.055105520303 | erot = 17.1408213598753 | epot = -66.760377680976 | etot = -33.5644508007977 +961000 ekin = 16.4838195085816 | erot = 16.9315995207268 | epot = -66.979869830664 | etot = -33.5644508013556 +962000 ekin = 16.8831178333153 | erot = 16.752450807508 | epot = -67.2000194425075 | etot = -33.5644508016842 +963000 ekin = 17.2446402437768 | erot = 16.6070593136442 | epot = -67.4161503591765 | etot = -33.5644508017555 +964000 ekin = 17.562694424349 | erot = 16.5001400875647 | epot = -67.6272853134984 | etot = -33.5644508015847 +965000 ekin = 17.8343164168747 | erot = 16.437096040881 | epot = -67.8358632589921 | etot = -33.5644508012364 +966000 ekin = 18.0588818068295 | erot = 16.4234839575503 | epot = -68.0468165651874 | etot = -33.5644508008075 +967000 ekin = 18.2373393703384 | erot = 16.4643418733569 | epot = -68.2661320441123 | etot = -33.5644508004171 +968000 ekin = 18.3712253513644 | erot = 16.5634469194537 | epot = -68.4991230710021 | etot = -33.5644508001841 +969000 ekin = 18.4616731850683 | erot = 16.7225928803125 | epot = -68.7487168655807 | etot = -33.5644508001999 +970000 ekin = 18.5086424153895 | erot = 16.9409874348876 | epot = -69.0140806508028 | etot = -33.5644508005257 +971000 ekin = 18.5105217612239 | erot = 17.214832239555 | epot = -69.2898048019491 | etot = -33.5644508011701 +972000 ekin = 18.4641879343137 | erot = 17.5371342494854 | epot = -69.5657729859032 | etot = -33.5644508021041 +973000 ekin = 18.3654968233623 | erot = 17.8977436725043 | epot = -69.8276912991286 | etot = -33.5644508032619 +974000 ekin = 18.2101154507905 | erot = 18.2835968621238 | epot = -70.0581631174661 | etot = -33.5644508045518 +975000 ekin = 17.9945660461061 | erot = 18.679151597941 | epot = -70.2381684499127 | etot = -33.5644508058656 +976000 ekin = 17.717330563609 | erot = 19.0670257232443 | epot = -70.3488070939419 | etot = -33.5644508070885 +977000 ekin = 17.3798453528906 | erot = 19.4288693817331 | epot = -70.3731655427282 | etot = -33.5644508081045 +978000 ekin = 16.9872047031722 | erot = 19.7465105573489 | epot = -70.2981660693277 | etot = -33.5644508088066 +979000 ekin = 16.5484157018381 | erot = 20.0033999874178 | epot = -70.116266498357 | etot = -33.5644508091011 +980000 ekin = 16.0760394950274 | erot = 20.1863036686509 | epot = -69.8267939695453 | etot = -33.5644508058671 +981000 ekin = 15.5958799597593 | erot = 20.2892058513337 | epot = -69.4495366177224 | etot = -33.5644508066295 +982000 ekin = 15.0884229586249 | erot = 20.3042918160036 | epot = -68.9571656249607 | etot = -33.5644508503322 +983000 ekin = 14.6278059338707 | erot = 20.1974254855586 | epot = -68.3896822274588 | etot = -33.5644508080295 +984000 ekin = 14.485718093269 | erot = 20.0570073304459 | epot = -68.1071762944406 | etot = -33.5644508707257 +985000 ekin = 14.2080885116351 | erot = 19.9192764069441 | epot = -67.6918157209786 | etot = -33.5644508023994 +986000 ekin = 13.9758845112991 | erot = 19.8429646049279 | epot = -67.3832999162394 | etot = -33.5644508000123 +987000 ekin = 13.8444879807334 | erot = 19.8435555011179 | epot = -67.2524942889555 | etot = -33.5644508071042 +988000 ekin = 13.7899576039149 | erot = 19.876553633637 | epot = -67.2309620426443 | etot = -33.5644508050923 +989000 ekin = 13.7826987903072 | erot = 19.9896360515821 | epot = -67.3367856483026 | etot = -33.5644508064133 +990000 ekin = 13.8064598100946 | erot = 20.1866383843989 | epot = -67.5575490030266 | etot = -33.5644508085331 +991000 ekin = 13.8444762357552 | erot = 20.455356874306 | epot = -67.8642839209134 | etot = -33.5644508108522 +992000 ekin = 13.8831356664543 | erot = 20.7777559193191 | epot = -68.2253423984327 | etot = -33.5644508126593 +993000 ekin = 13.9170731932667 | erot = 21.1354076794003 | epot = -68.6169316860712 | etot = -33.5644508134042 +994000 ekin = 13.9526839919551 | erot = 21.5142214723578 | epot = -69.0313562771973 | etot = -33.5644508128844 +995000 ekin = 14.0087177033998 | erot = 21.9069609499345 | epot = -69.4801294647094 | etot = -33.5644508113751 +996000 ekin = 14.1134297061039 | erot = 22.3130050958893 | epot = -69.9908856111372 | etot = -33.564450809144 +997000 ekin = 14.3000196986382 | erot = 22.73642078599 | epot = -70.6008912914758 | etot = -33.5644508068476 +998000 ekin = 14.6010980818731 | erot = 23.1830420697638 | epot = -71.3485909566375 | etot = -33.5644508050006 +999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 +1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 +Loop time of 15.1991 on 4 procs for 1000000 steps with 16 atoms + +Performance: 96.978 ns/day, 0.247 hours/ns, 65793.330 timesteps/s, 1.053 Matom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5 | 7.3219 | 8.7863 | 57.6 | 48.17 +Bond | 0.16729 | 0.27802 | 0.36232 | 13.4 | 1.83 +Neigh | 0.004996 | 0.0050565 | 0.005082 | 0.0 | 0.03 +Comm | 4.2246 | 5.7942 | 8.2783 | 66.3 | 38.12 +Output | 0.065594 | 0.07006 | 0.079338 | 2.1 | 0.46 +Modify | 0.59597 | 0.6588 | 0.74343 | 7.9 | 4.33 +Other | | 1.071 | | | 7.05 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.75 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:15 From 44ef81e900f7124e18987efc6e633c6ef3b70e5f Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 09:39:36 -0400 Subject: [PATCH 134/332] documentation and examples --- doc/src/Commands_compute.rst | 4 + doc/src/compute.rst | 4 + doc/src/compute_pod_atom.rst | 127 + doc/src/fitpod_command.rst | 693 +- doc/src/pair_pod.rst | 105 +- examples/PACKAGES/pod/InP/InP_centroids.pod | 9 + .../PACKAGES/pod/InP/InP_coefficients.pod | 607 + .../Ta_data.pod => InP/InP_data.pod} | 11 +- examples/PACKAGES/pod/InP/InP_fit.pod | 1 + .../in.pod => InP/InP_mdrun.pod} | 19 +- examples/PACKAGES/pod/InP/InP_param.pod | 48 + .../pod/InP/InP_projection_matrix.pod | 605 + .../pod/InP/InP_training_analysis.pod | 1932 ++ .../PACKAGES/pod/InP/InP_training_errors.pod | 27 + examples/PACKAGES/pod/InP/README.md | 16 + examples/PACKAGES/pod/InP/XYZ/Bulk.xyz | 10 + examples/PACKAGES/pod/InP/XYZ/EOS.xyz | 2616 ++ examples/PACKAGES/pod/InP/XYZ/Shear.xyz | 3460 +++ examples/PACKAGES/pod/InP/XYZ/Strain.xyz | 1630 ++ examples/PACKAGES/pod/InP/XYZ/aIn.xyz | 11772 ++++++++ examples/PACKAGES/pod/InP/XYZ/aP.xyz | 4578 ++++ examples/PACKAGES/pod/InP/XYZ/aa.xyz | 4360 +++ examples/PACKAGES/pod/InP/XYZ/iIn.xyz | 8979 ++++++ examples/PACKAGES/pod/InP/XYZ/iP.xyz | 21900 +++++++++++++++ examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz | 7986 ++++++ examples/PACKAGES/pod/InP/XYZ/s_aP.xyz | 4752 ++++ examples/PACKAGES/pod/InP/XYZ/s_aa.xyz | 1188 + examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz | 9648 +++++++ examples/PACKAGES/pod/InP/XYZ/s_iP.xyz | 22579 ++++++++++++++++ examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz | 1105 + examples/PACKAGES/pod/InP/XYZ/s_vP.xyz | 5005 ++++ examples/PACKAGES/pod/InP/XYZ/s_vv.xyz | 4160 +++ examples/PACKAGES/pod/InP/XYZ/vP.xyz | 2170 ++ examples/PACKAGES/pod/InP/XYZ/vv.xyz | 4104 +++ examples/PACKAGES/pod/README.md | 27 +- examples/PACKAGES/pod/Ta/README.md | 4 +- examples/PACKAGES/pod/Ta/Ta_centroids.pod | 5 + examples/PACKAGES/pod/Ta/Ta_coeff.pod | 1 - examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 157 +- examples/PACKAGES/pod/Ta/Ta_compute.pod | 41 + examples/PACKAGES/pod/Ta/Ta_data.pod | 6 +- examples/PACKAGES/pod/Ta/Ta_fit.pod | 1 + .../PACKAGES/pod/Ta/{in.pod => Ta_mdrun.pod} | 10 +- examples/PACKAGES/pod/Ta/Ta_param.pod | 36 +- .../PACKAGES/pod/Ta/Ta_projection_matrix.pod | 123 + .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 750 +- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 26 +- examples/PACKAGES/pod/Ta/in.fitpod | 5 - .../PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 | 114 - .../PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 | 114 - examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 | 142 - examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 | 142 - examples/PACKAGES/pod/Ta/pod.gdd.dat | 3 + examples/PACKAGES/pod/Ta/pod.ldd.dat | 3 + .../pod/Ta_Quadratic/Ta_coefficients.pod | 183 - .../PACKAGES/pod/Ta_Quadratic/Ta_param.pod | 33 - .../pod/Ta_Quadratic/Ta_training_analysis.pod | 387 - .../pod/Ta_Quadratic/Ta_training_errors.pod | 20 - examples/PACKAGES/pod/Ta_Quadratic/in.fitpod | 5 - .../pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 | 114 - .../pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 | 114 - .../pod/Ta_Quadratic/log.4Jan23.pod.g++.1 | 142 - .../pod/Ta_Quadratic/log.4Jan23.pod.g++.4 | 142 - src/ML-POD/eapod.cpp | 6 +- src/ML-POD/fitpod_command.cpp | 5 +- 65 files changed, 126404 insertions(+), 2667 deletions(-) create mode 100644 doc/src/compute_pod_atom.rst create mode 100644 examples/PACKAGES/pod/InP/InP_centroids.pod create mode 100644 examples/PACKAGES/pod/InP/InP_coefficients.pod rename examples/PACKAGES/pod/{Ta_Quadratic/Ta_data.pod => InP/InP_data.pod} (58%) create mode 100644 examples/PACKAGES/pod/InP/InP_fit.pod rename examples/PACKAGES/pod/{Ta_Quadratic/in.pod => InP/InP_mdrun.pod} (60%) create mode 100644 examples/PACKAGES/pod/InP/InP_param.pod create mode 100644 examples/PACKAGES/pod/InP/InP_projection_matrix.pod create mode 100644 examples/PACKAGES/pod/InP/InP_training_analysis.pod create mode 100644 examples/PACKAGES/pod/InP/InP_training_errors.pod create mode 100644 examples/PACKAGES/pod/InP/README.md create mode 100644 examples/PACKAGES/pod/InP/XYZ/Bulk.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/EOS.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/Shear.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/Strain.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/aIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/aP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/aa.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/iIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/iP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aa.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vv.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/vP.xyz create mode 100644 examples/PACKAGES/pod/InP/XYZ/vv.xyz create mode 100644 examples/PACKAGES/pod/Ta/Ta_centroids.pod delete mode 120000 examples/PACKAGES/pod/Ta/Ta_coeff.pod create mode 100644 examples/PACKAGES/pod/Ta/Ta_compute.pod create mode 100644 examples/PACKAGES/pod/Ta/Ta_fit.pod rename examples/PACKAGES/pod/Ta/{in.pod => Ta_mdrun.pod} (74%) create mode 100644 examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod delete mode 100644 examples/PACKAGES/pod/Ta/in.fitpod delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 create mode 100644 examples/PACKAGES/pod/Ta/pod.gdd.dat create mode 100644 examples/PACKAGES/pod/Ta/pod.ldd.dat delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/in.fitpod delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 delete mode 100644 examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 0352ad5374..a291bea9cc 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -108,6 +108,10 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`pe/mol/tally ` * :doc:`pe/tally ` * :doc:`plasticity/atom ` + * :doc:`pod/atom ` + * :doc:`podd/atom ` + * :doc:`pod/ldd ` + * :doc:`pod/gdd ` * :doc:`pressure ` * :doc:`pressure/alchemy ` * :doc:`pressure/uef ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 7b620deed7..95f5a500e2 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -272,6 +272,10 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`pe/mol/tally ` - potential energy between two groups of atoms separated into intermolecular and intramolecular components via the tally callback mechanism * :doc:`pe/tally ` - potential energy between two groups of atoms via the tally callback mechanism * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom +* :doc:`pod/atom ` - POD descriptors for each atom +* :doc:`podd/atom ` - derivative of POD descriptors for each atom +* :doc:`pod/ldd ` - local POD descriptors and their derivatives +* :doc:`pod/gdd ` - global POD descriptors and their derivatives * :doc:`pressure ` - total pressure and pressure tensor * :doc:`pressure/alchemy ` - mixed system total pressure and pressure tensor for :doc:`fix alchemy ` runs * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst new file mode 100644 index 0000000000..25570f194b --- /dev/null +++ b/doc/src/compute_pod_atom.rst @@ -0,0 +1,127 @@ +.. index:: compute pod/atom +.. index:: compute podd/atom +.. index:: compute pod/ldd +.. index:: compute pod/gdd + +compute pod/atom command +======================== + +compute podd/atom command +========================= + +compute pod/ldd command +======================= + +compute pod/gdd command +======================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID pod/atom param.pod projection_matrix.pod centroids.pod + compute ID group-ID podd/atom param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/ldd param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/gdd param.pod projection_matrix.pod centroids.pod + +* ID, group-ID are documented in :doc:`compute ` command +* pod/atom = style name of this compute command +* param.pod = the parameter file specifies parameters of the POD descriptors +* projection_matrix.pod = the projection matrix file +* centroids.pod = the centroid file + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute d all pod/atom Ta_param.pod + compute dd all podd/atom Ta_param.pod + compute ldd all pod/ldd Ta_param.pod + compute gdd all podd/gdd Ta_param.pod + compute d all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute gdd all podd/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + +Description +""""""""""" + +Define a computation that calculates a set of quantities related to the +POD descriptors of the atoms in a group. These computes are used +primarily for calculating the dependence of energy and force components +on the linear coefficients in the :doc:`pod pair_style +`, which is useful when training a POD potential to match +target data. POD descriptors of an atom are characterized by the +radial and angular distribution of neighbor atoms. The detailed +mathematical definition is given in the papers by :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. + +Compute *pod/atom* calculates the per-atom POD descriptors. + +Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions. + +Compute *pod/ldd* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. + +Compute *pod/gdd* calculates the global POD descriptors and their derivatives with respect to atom positions. + +Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod. + +---------- + +Output info +""""""""""" + +Compute *pod/atom* produces an 2D array of size :math:`N \times M`, where :math:`N` is the number of atoms +and :math:`M` is the number of descriptors. Each column corresponds to a particular POD descriptor. + +Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column +corresponds to a particular derivative of a POD descriptor. + +Compute *pod/ldd* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. +The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives +of the per-atom descriptors with respect to atom positions. + +Compute *pod/gdd* produces an 2D array of size :math:`(1 + 3N) \times (M)`. +The first row contains the global descriptors, and the last 3N rows contain the derivatives +of the global descriptors with respect to atom positions. + +Restrictions +"""""""""""" + +These computes are part of the ML-POD package. They are only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fitpod `, +:doc:`pair_style pod ` + + +Default +""""""" + +none + +---------- + +.. _Nguyen20222: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + + diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 28afb990ff..b2656743fb 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -8,11 +8,14 @@ Syntax .. code-block:: LAMMPS - fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod * fitpod = style name of this command * Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs) * Ta_data.pod = an input file that specifies DFT data used to fit a POD potential +* Ta_coefficients.pod (optional) = an input file that specifies trainable coefficients of a POD potential +* Ta_projection_matrix.pod (optional) = an input file that specifies a projection matrix for dimensionlity reduction via principal component analysis +* Ta_centroids.pod (optional) = an input file that specifies centroids of clusters computed using k-means algorithm Examples """""""" @@ -20,20 +23,23 @@ Examples .. code-block:: LAMMPS fitpod Ta_param.pod Ta_data.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Description """"""""""" .. versionadded:: 22Dec2022 Fit a machine-learning interatomic potential (ML-IAP) based on proper -orthogonal descriptors (POD). Two input files are required for this -command. The first input file describes a POD potential parameter -settings, while the second input file specifies the DFT data used for -the fitting procedure. +orthogonal descriptors (POD); please see :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) ` for details. +The fitted POD potential can be used to run MD simulations via :doc:`pair_style pod `. -The table below has one-line descriptions of all the keywords that can -be used in the first input file (i.e. ``Ta_param.pod`` in the example -above): +Two input files are required for this command. The first input file describes a POD potential parameter +settings, while the second input file specifies the DFT data used for +the fitting procedure. All keywords except *species* have default values. If a keyword is not +set in the input file, its default value is used. The table below has one-line descriptions of all the keywords that can +be used in the first input file (i.e. ``Ta_param.pod``) .. list-table:: :header-rows: 1 @@ -52,7 +58,7 @@ above): - INT - three integer constants specify boundary conditions * - rin - - 1.0 + - 0.5 - REAL - a real number specifies the inner cut-off radius * - rcut @@ -60,47 +66,74 @@ above): - REAL - a real number specifies the outer cut-off radius * - bessel_polynomial_degree - - 3 + - 4 - INT - the maximum degree of Bessel polynomials * - inverse_polynomial_degree - - 6 + - 8 - INT - the maximum degree of inverse radial basis functions + * - number_of_environment_clusters + - 1 + - INT + - the number of clusters for environment-adaptive potentials + * - number_of_principal_components + - 2 + - INT + - the number of principal components for dimensionality reduction * - onebody - 1 - BOOL - turns on/off one-body potential * - twobody_number_radial_basis_functions - - 6 + - 8 - INT - number of radial basis functions for two-body potential * - threebody_number_radial_basis_functions - - 5 + - 6 - INT - number of radial basis functions for three-body potential - * - threebody_number_angular_basis_functions + * - threebody_angular_degree - 5 - INT - - number of angular basis functions for three-body potential - * - fourbody_snap_twojmax + - angular degree for three-body potential + * - fourbody_number_radial_basis_functions + - 4 + - INT + - number of radial basis functions for four-body potential + * - fourbody_angular_degree + - 3 + - INT + - angular degree for four-body potential + * - fivebody_number_radial_basis_functions - 0 - INT - - band limit for SNAP bispectrum components (0,2,4,6,8... allowed) - * - fourbody_snap_chemflag + - number of radial basis functions for five-body potential + * - fivebody_angular_degree - 0 - - BOOL - - turns on/off the explicit multi-element variant of the SNAP bispectrum components - * - quadratic_pod_potential + - INT + - angular degree for five-body potential + * - sixbody_number_radial_basis_functions - 0 - - BOOL - - turns on/off quadratic POD potential + - INT + - number of radial basis functions for six-body potential + * - sixbody_angular_degree + - 0 + - INT + - angular degree for six-body potential + * - sevenbody_number_radial_basis_functions + - 0 + - INT + - number of radial basis functions for seven-body potential + * - sevenbody_angular_degree + - 0 + - INT + - angular degree for seven-body potential -All keywords except *species* have default values. If a keyword is not -set in the input file, its default value is used. The next table -describes all keywords that can be used in the second input file +Note that both the number of radial basis functions and angular degree must decrease as the body order increases. The next table describes all keywords that can be used in the second input file (i.e. ``Ta_data.pod`` in the example above): + .. list-table:: :header-rows: 1 :widths: auto @@ -125,6 +158,10 @@ describes all keywords that can be used in the second input file - "" - STRING - specifies the path to test data files in double quotes + * - path_to_environment_configuration_set + - "" + - STRING + - specifies the path to environment configuration files in double quotes * - fraction_training_data_set - 1.0 - REAL @@ -133,6 +170,14 @@ describes all keywords that can be used in the second input file - 0 - BOOL - turns on/off randomization of the training set + * - fraction_test_data_set + - 1.0 + - REAL + - a real number (<= 1.0) specifies the fraction of the test set used to validate POD + * - randomize_test_data_set + - 0 + - BOOL + - turns on/off randomization of the test set * - fitting_weight_energy - 100.0 - REAL @@ -161,6 +206,10 @@ describes all keywords that can be used in the second input file - 8 - INT - number of digits after the decimal points for numbers in the coefficient file + * - group_weights + - global + - STRING + - ``table`` uses group weights defined for each group named by filename All keywords except *path_to_training_data_set* have default values. If a keyword is not set in the input file, its default value is used. After @@ -171,15 +220,46 @@ successful training, a number of output files are produced, if enabled: * ``_test_errors.pod`` reports errors for the test data set * ``_test_analysis.pod`` reports detailed errors for all test configurations * ``_coefficients.pod`` contains the coefficients of the POD potential +* ``_projection_matrix.pod`` contains the projection matrix from the principal component analysis +* ``_centroids.pod`` contains the centroids of the atom clusters After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` -are the two files needed to use the POD potential in LAMMPS. See -:doc:`pair_style pod ` for using the POD potential. Examples +are the two files needed to use the POD potential in LAMMPS. +If the number of environment clusters is greater than 1, then +``_projection_matrix.pod`` and ``_centroids.pod`` are also needed. +See :doc:`pair_style pod ` for using the POD potential. Examples about training and using POD potentials are found in the directory -lammps/examples/PACKAGES/pod. +lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. -Parameterized Potential Energy Surface -"""""""""""""""""""""""""""""""""""""" +Loss Function Group Weights +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The ``group_weights`` keyword in the ``data.pod`` file is responsible for weighting certain groups +of configurations in the loss function. For example: + +.. code-block:: LAMMPS + + group_weights table + Displaced_A15 100.0 1.0 + Displaced_BCC 100.0 1.0 + Displaced_FCC 100.0 1.0 + Elastic_BCC 100.0 1.0 + Elastic_FCC 100.0 1.0 + GSF_110 100.0 1.0 + GSF_112 100.0 1.0 + Liquid 100.0 1.0 + Surface 100.0 1.0 + Volume_A15 100.0 1.0 + Volume_BCC 100.0 1.0 + Volume_FCC 100.0 1.0 + +This will apply an energy weight of ``100.0`` and a force weight of ``1.0`` for all groups in the +``Ta`` example. The groups are named by their respecive filename. If certain groups are left out of +this table, then the globally defined weights from the ``fitting_weight_energy`` and +``fitting_weight_force`` keywords will be used. + +POD Potential +""""""""""""" We consider a multi-element system of *N* atoms with :math:`N_{\rm e}` unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n` @@ -187,495 +267,35 @@ position vector and type of an atom *n* in the system, respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e} \}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots, \boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1, -Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The potential energy surface -(PES) of the system can be expressed as a many-body expansion of the -form +Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The total energy of the +POD potential is expressed as :math:`E(\boldsymbol R, \boldsymbol Z) = +\sum_{i=1}^N E_i(\boldsymbol R_i, \boldsymbol Z_i)`, where .. math:: - E(\boldsymbol R, \boldsymbol Z, \boldsymbol{\eta}, \boldsymbol{\mu}) \ = \ & \sum_{i} V^{(1)}(\boldsymbol r_i, Z_i, \boldsymbol \mu^{(1)} ) + \frac12 \sum_{i,j} V^{(2)}(\boldsymbol r_i, \boldsymbol r_j, Z_i, Z_j, \boldsymbol \eta, \boldsymbol \mu^{(2)}) \\ - & + \frac16 \sum_{i,j,k} V^{(3)}(\boldsymbol r_i, \boldsymbol r_j, \boldsymbol r_k, Z_i, Z_j, Z_k, \boldsymbol \eta, \boldsymbol \mu^{(3)}) + \ldots + E_i(\boldsymbol R_i, \boldsymbol Z_i) \ = \ \sum_{m=1}^M c_m \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i) -where :math:`V^{(1)}` is the one-body potential often used for -representing external field or energy of isolated elements, and the -higher-body potentials :math:`V^{(2)}, V^{(3)}, \ldots` are symmetric, -uniquely defined, and zero if two or more indices take identical values. -The superscript on each potential denotes its body order. Each *q*-body -potential :math:`V^{(q)}` depends on :math:`\boldsymbol \mu^{(q)}` which -are sets of parameters to fit the PES. Note that :math:`\boldsymbol \mu` -is a collection of all potential parameters :math:`\boldsymbol -\mu^{(1)}`, :math:`\boldsymbol \mu^{(2)}`, :math:`\boldsymbol -\mu^{(3)}`, etc, and that :math:`\boldsymbol \eta` is a set of -hyper-parameters such as inner cut-off radius :math:`r_{\rm in}` and -outer cut-off radius :math:`r_{\rm cut}`. -Interatomic potentials rely on parameters to learn relationship between -atomic environments and interactions. Since interatomic potentials are -approximations by nature, their parameters need to be set to some -reference values or fitted against data by necessity. Typically, -potential fitting finds optimal parameters, :math:`\boldsymbol \mu^*`, -to minimize a certain loss function of the predicted quantities and -data. Since the fitted potential depends on the data set used to fit it, -different data sets will yield different optimal parameters and thus -different fitted potentials. When fitting the same functional form on -*Q* different data sets, we would obtain *Q* different optimized -potentials, :math:`E(\boldsymbol R,\boldsymbol Z, \boldsymbol \eta, -\boldsymbol \mu_q^*), 1 \le q \le Q`. Consequently, there exist many -different sets of optimized parameters for empirical interatomic -potentials. - -Instead of optimizing the potential parameters, inspired by the reduced -basis method :ref:`(Grepl) ` for parameterized partial -differential equations, we view the parameterized PES as a parametric -manifold of potential energies - -.. math:: - - \mathcal{M} = \{E(\boldsymbol R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu) \ | \ \boldsymbol \mu \in \Omega^{\boldsymbol \mu} \} - -where :math:`\Omega^{\boldsymbol \mu}` is a parameter domain in which -:math:`\boldsymbol \mu` resides. The parametric manifold -:math:`\mathcal{M}` contains potential energy surfaces for all values of -:math:`\boldsymbol \mu \in \Omega^{\boldsymbol \mu}`. Therefore, the -parametric manifold yields a much richer and more transferable atomic -representation than any particular individual PES :math:`E(\boldsymbol -R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu^*)`. - -We propose specific forms of the parameterized potentials for one-body, -two-body, and three-body interactions. We apply the Karhunen-Loeve -expansion to snapshots of the parameterized potentials to obtain sets of -orthogonal basis functions. These basis functions are aggregated -according to the chemical elements of atoms, thus leading to -multi-element proper orthogonal descriptors. - -Proper Orthogonal Descriptors -""""""""""""""""""""""""""""" - -Proper orthogonal descriptors are finger prints characterizing the -radial and angular distribution of a system of atoms. The detailed -mathematical definition is given in the paper by Nguyen and Rohskopf -:ref:`(Nguyen) `. - -The descriptors for the one-body interaction are used to capture energy -of isolated elements and defined as follows - -.. math:: - - D_{ip}^{(1)} = \left\{ - \begin{array}{ll} - 1, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le p \le N_{\rm e}`. The number of one-body -descriptors per atom is equal to the number of elements. The one-body -descriptors are independent of atom positions, but dependent on atom -types. The one-body descriptors are active only when the keyword -*onebody* is set to 1. - -We adopt the usual assumption that the direct interaction between two -atoms vanishes smoothly when their distance is greater than the outer -cutoff distance :math:`r_{\rm cut}`. Furthermore, we assume that two -atoms can not get closer than the inner cutoff distance :math:`r_{\rm -in}` due to the Pauli repulsion principle. Let :math:`r \in (r_{\rm in}, -r_{\rm cut})`, we introduce the following parameterized radial functions - -.. math:: - - \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) = \frac{\sin (\alpha \pi x) }{r - r_{\rm in}}, \qquad \varphi(r, \gamma) = \frac{1}{r^\gamma} , - -where the scaled distance function :math:`x` is defined below to enrich the two-body manifold - -.. math:: - - x(r, r_{\rm in}, r_{\rm cut}, \beta) = \frac{e^{-\beta(r - r_{\rm in})/(r_{\rm cut} - r_{\rm in})} - 1}{e^{-\beta} - 1} . - -We introduce the following function as a convex combination of the two functions - -.. math:: - - \psi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta, \gamma, \kappa) = \kappa \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) + (1- \kappa) \varphi(r, \gamma) . - -We see that :math:`\psi` is a function of distance :math:`r`, cut-off -distances :math:`r_{\rm in}` and :math:`r_{\rm cut}`, and parameters -:math:`\alpha, \beta, \gamma, \kappa`. Together these parameters allow -the function :math:`\psi` to characterize a diverse spectrum of two-body -interactions within the cut-off interval :math:`(r_{\rm in}, r_{\rm -cut})`. - -Next, we introduce the following parameterized potential - -.. math:: - - W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) = f_{\rm c}(r_{ij}, \boldsymbol \eta) \psi(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) - -where :math:`\eta_1 = r_{\rm in}, \eta_2 = r_{\rm cut}, \mu_1^{(2)} = -\alpha, \mu_2^{(2)} = \beta, \mu_3^{(2)} = \gamma`, and -:math:`\mu_4^{(2)} = \kappa`. Here the cut-off function :math:`f_{\rm -c}(r_{ij}, \boldsymbol \eta)` proposed in [refs] is used to ensure the -smooth vanishing of the potential and its derivative for :math:`r_{ij} -\ge r_{\rm cut}`: - -.. math:: - - f_{\rm c}(r_{ij}, r_{\rm in}, r_{\rm cut}) = \exp \left(1 -\frac{1}{\sqrt{\left(1 - \frac{(r-r_{\rm in})^3}{(r_{\rm cut} - r_{\rm in})^3} \right)^2 + 10^{-6}}} \right) - -Based on the parameterized potential, we form a set of snapshots as -follows. We assume that we are given :math:`N_{\rm s}` parameter tuples -:math:`\boldsymbol \mu^{(2)}_\ell, 1 \le \ell \le N_{\rm s}`. We -introduce the following set of snapshots on :math:`(r_{\rm in}, r_{\rm -cut})`: - -.. math:: - - \xi_\ell(r_{ij}, \boldsymbol \eta) = W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}_\ell), \quad \ell = 1, \ldots, N_{\rm s} . - -To ensure adequate sampling of the PES for different parameters, we -choose :math:`N_{\rm s}` parameter points :math:`\boldsymbol -\mu^{(2)}_\ell = (\alpha_\ell, \beta_\ell, \gamma_\ell, \kappa_\ell), 1 -\le \ell \le N_{\rm s}` as follows. The parameters :math:`\alpha \in [1, -N_\alpha]` and :math:`\gamma \in [1, N_\gamma]` are integers, where -:math:`N_\alpha` and :math:`N_\gamma` are the highest degrees for -:math:`\alpha` and :math:`\gamma`, respectively. We next choose -:math:`N_\beta` different values of :math:`\beta` in the interval -:math:`[\beta_{\min}, \beta_{\max}]`, where :math:`\beta_{\min} = 0` and -:math:`\beta_{\max} = 4`. The parameter :math:`\kappa` can be set either -0 or 1. Hence, the total number of parameter points is :math:`N_{\rm s} -= N_\alpha N_\beta + N_\gamma`. Although :math:`N_\alpha, N_\beta, -N_\gamma` can be chosen conservatively large, we find that -:math:`N_\alpha = 6, N_\beta = 3, N_\gamma = 8` are adequate for most -problems. Note that :math:`N_\alpha` and :math:`N_\gamma` correspond to -*bessel_polynomial_degree* and *inverse_polynomial_degree*, -respectively. - -We employ the Karhunen-Loeve (KL) expansion to generate an orthogonal -basis set which is known to be optimal for representation of the -snapshot family :math:`\{\xi_\ell\}_{\ell=1}^{N_{\rm s}}`. The two-body -orthogonal basis functions are computed as follows - -.. math:: - - U^{(2)}_m(r_{ij}, \boldsymbol \eta) = \sum_{\ell = 1}^{N_{\rm s}} A_{\ell m}(\boldsymbol \eta) \, \xi_\ell(r_{ij}, \boldsymbol \eta), \qquad m = 1, \ldots, N_{\rm 2b} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{N_{\rm s} \times -N_{\rm s}}` consists of eigenvectors of the eigenvalue problem - -.. math:: - - \boldsymbol C \boldsymbol a = \lambda \boldsymbol a - -with the entries of :math:`\boldsymbol C \in \mathbb{R}^{N_{\rm s} \times N_{\rm s}}` being given by - -.. math:: - - C_{ij} = \frac{1}{N_{\rm s}} \int_{r_{\rm in}}^{r_{\rm cut}} \xi_i(x, \boldsymbol \eta) \xi_j(x, \boldsymbol \eta) dx, \quad 1 \le i, j \le N_{\rm s} - -Note that the eigenvalues :math:`\lambda_\ell, 1 \le \ell \le N_{\rm -s}`, are ordered such that :math:`\lambda_1 \ge \lambda_2 \ge \ldots \ge -\lambda_{N_{\rm s}}`, and that the matrix :math:`\boldsymbol A` is -pe-computed and stored for any given :math:`\boldsymbol \eta`. Owing to -the rapid convergence of the KL expansion, only a small number of -orthogonal basis functions is needed to obtain accurate -approximation. The value of :math:`N_{\rm 2b}` corresponds to -*twobody_number_radial_basis_functions*. - -The two-body proper orthogonal descriptors at each atom *i* are computed -by summing the orthogonal basis functions over the neighbors of atom *i* -and numerating on the atom types as follows - -.. math:: - - D^{(2)}_{im l(p, q) }(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} U^{(2)}_m(r_{ij}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm 2b}, 1 \le q, p \le N_{\rm -e}`. Here :math:`l(p,q)` is a symmetric index mapping such that - -.. math:: - - l(p,q) = \left\{ - \begin{array}{ll} - q + (p-1) N_{\rm e} - p(p-1)/2, & \mbox{if } q \ge p \\ - p + (q-1) N_{\rm e} - q(q-1)/2, & \mbox{if } q < p . - \end{array} - \right. - -The number of two-body descriptors per atom is thus :math:`N_{\rm 2b} -N_{\rm e}(N_{\rm e}+1)/2`. - -It is important to note that the orthogonal basis functions do not -depend on the atomic numbers :math:`Z_i` and :math:`Z_j`. Therefore, the -cost of evaluating the basis functions and their derivatives with -respect to :math:`r_{ij}` is independent of the number of elements -:math:`N_{\rm e}`. Consequently, even though the two-body proper -orthogonal descriptors depend on :math:`\boldsymbol Z`, their -computational complexity is independent of :math:`N_{\rm e}`. - -In order to provide proper orthogonal descriptors for three-body -interactions, we need to introduce a three-body parameterized -potential. In particular, the three-body potential is defined as a -product of radial and angular functions as follows - -.. math:: - - W^{(3)}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta, \boldsymbol \mu^{(3)}) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}) \\ - \psi(r_{ik}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ik}, r_{\rm min}, r_{\rm max}) \\ - \cos (\sigma \theta_{ijk} + \zeta) - -where :math:`\sigma` is the periodic multiplicity, :math:`\zeta` is the -equilibrium angle, :math:`\boldsymbol \mu^{(3)} = (\alpha, \beta, -\gamma, \kappa, \sigma, \zeta)`. The three-body potential provides an -angular fingerprint of the atomic environment through the bond angles -:math:`\theta_{ijk}` formed with each pair of neighbors :math:`j` and -:math:`k`. Compared to the two-body potential, the three-body potential -has two extra parameters :math:`(\sigma, \zeta)` associated with the -angular component. - -Let :math:`\boldsymbol \varrho = (\alpha, \beta, \gamma, \kappa)`. We -assume that we are given :math:`L_{\rm r}` parameter tuples -:math:`\boldsymbol \varrho_\ell, 1 \le \ell \le L_{\rm r}`. We -introduce the following set of snapshots on :math:`(r_{\min}, -r_{\max})`: - -.. math:: - - \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \boldsymbol \varrho_\ell) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}), \quad 1 \le \ell \le L_{\rm r} . - -We apply the Karhunen-Loeve (KL) expansion to this set of snapshots to -obtain orthogonal basis functions as follows - -.. math:: - - U^{r}_m(r_{ij}, r_{\rm min}, r_{\rm max} ) = \sum_{\ell = 1}^{L_{\rm r}} A_{\ell m} \, \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ), \qquad m = 1, \ldots, N_{\rm r} , - -where the matrix :math:`\boldsymbol A \in \mathbb{R}^{L_{\rm r} \times L_{\rm r}}` consists -of eigenvectors of the eigenvalue problem. For the parameterized angular function, -we consider angular basis functions - -.. math:: - - U^{a}_n(\theta_{ijk}) = \cos ((n-1) \theta_{ijk}), \qquad n = 1,\ldots, N_{\rm a}, - -where :math:`N_{\rm a}` is the number of angular basis functions. The orthogonal -basis functions for the parameterized potential are computed as follows - -.. math:: - - U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta) = U^{r}_m(r_{ij}, \boldsymbol \eta) U^{r}_m(r_{ik}, \boldsymbol \eta) U^{a}_n(\theta_{ijk}), - -for :math:`1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}`. The number of three-body -orthogonal basis functions is equal to :math:`N_{\rm 3b} = N_{\rm r} N_{\rm a}` and -independent of the number of elements. The value of :math:`N_{\rm r}` corresponds to -*threebody_number_radial_basis_functions*, while that of :math:`N_{\rm a}` to -*threebody_number_angular_basis_functions*. - -The three-body proper orthogonal descriptors at each atom *i* -are obtained by summing over the neighbors *j* and *k* of atom *i* as - -.. math:: - - D^{(3)}_{imn \ell(p, q, s)}(\boldsymbol \eta) = \left\{ - \begin{array}{ll} - \displaystyle \sum_{\{j | Z_j = q\}} \sum_{\{k | Z_k = s\}} U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -for :math:`1 \le i \le N, 1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}, 1 \le q, p, s \le N_{\rm e}`, -where - -.. math:: - - \ell(p,q,s) = \left\{ - \begin{array}{ll} - s + (q-1) N_{\rm e} - q(q-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2 , & \mbox{if } s \ge q \\ - q + (s-1) N_{\rm e} - s(s-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2, & \mbox{if } s < q . - \end{array} - \right. - -The number of three-body descriptors per atom is thus :math:`N_{\rm 3b} N_{\rm e}^2(N_{\rm e}+1)/2`. -While the number of three-body PODs is cubic function of the number of elements, -the computational complexity of the three-body PODs is independent of the number of elements. - -Four-Body SNAP Descriptors -"""""""""""""""""""""""""" - -In addition to the proper orthogonal descriptors described above, we also employ -the spectral neighbor analysis potential (SNAP) descriptors. SNAP uses bispectrum components -to characterize the local neighborhood of each atom in a very general way. The mathematical definition -of the bispectrum calculation and its derivatives w.r.t. atom positions is described in -:doc:`compute snap `. In SNAP, the -total energy is decomposed into a sum over atom energies. The energy of -atom *i* is expressed as a weighted sum over bispectrum components. - -.. math:: - - E_i^{\rm SNAP} = \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)} - - -where the SNAP descriptors are related to the bispectrum components by - -.. math:: - - D^{(4)}_{ikp} = \left\{ - \begin{array}{ll} - \displaystyle B_{ik}, & \mbox{if } Z_i = p \\ - 0, & \mbox{if } Z_i \neq p - \end{array} - \right. - -Here :math:`B_{ik}` is the *k*\ -th bispectrum component of atom *i*. The number of -bispectrum components :math:`N_{\rm 4b}` depends on the value of *fourbody_snap_twojmax* :math:`= 2 J_{\rm max}` -and *fourbody_snap_chemflag*. If *fourbody_snap_chemflag* = 0 -then :math:`N_{\rm 4b} = (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -If *fourbody_snap_chemflag* = 1 then :math:`N_{\rm 4b} = N_{\rm e}^3 (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. -The bispectrum calculation is described in more detail in :doc:`compute sna/atom `. - -Linear Proper Orthogonal Descriptor Potentials -"""""""""""""""""""""""""""""""""""""""""""""" - -The proper orthogonal descriptors and SNAP descriptors are used to define the atomic energies -in the following expansion - -.. math:: - - E_{i}(\boldsymbol \eta) = \sum_{p=1}^{N_{\rm e}} c^{(1)}_p D^{(1)}_{ip} + \sum_{m=1}^{N_{\rm 2b}} \sum_{l=1}^{N_{\rm e}(N_{\rm e}+1)/2} c^{(2)}_{ml} D^{(2)}_{iml}(\boldsymbol \eta) + \sum_{m=1}^{N_{\rm r}} \sum_{n=1}^{N_{\rm a}} \sum_{\ell=1}^{N_{\rm e}^2(N_{\rm e}+1)/2} c^{(3)}_{mn\ell} D^{(3)}_{imn\ell}(\boldsymbol \eta) + \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)}(\boldsymbol \eta), - -where :math:`D^{(1)}_{ip}, D^{(2)}_{iml}, D^{(3)}_{imn\ell}, D^{(4)}_{ikp}` are the one-body, two-body, three-body, four-body descriptors, -respectively, and :math:`c^{(1)}_p, c^{(2)}_{ml}, c^{(3)}_{mn\ell}, c^{(4)}_{kp}` are their respective expansion -coefficients. In a more compact notation that implies summation over descriptor indices -the atomic energies can be written as - -.. math:: - - E_i(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m D^{(1)}_{im} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_k D^{(2)}_{im} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m D^{(3)}_{im} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m D^{(4)}_{im} - -where :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2`, -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2`, and -:math:`N_{\rm d}^{(4)} = N_{\rm 4b} N_{\rm e}` are -the number of two-body, three-body, and four-body descriptors, respectively. - -The potential energy is then obtained by summing local atomic energies :math:`E_i` -for all atoms :math:`i` in the system - -.. math:: - - E(\boldsymbol \eta) = \sum_{i}^N E_{i}(\boldsymbol \eta) - -Because the descriptors are one-body, two-body, and three-body terms, -the resulting POD potential is a three-body PES. We can express the potential -energy as a linear combination of the global descriptors as follows - -.. math:: - - E(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m d^{(1)}_{m} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m d^{(2)}_{m} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m d^{(3)}_{m} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m d^{(4)}_{m} - -where the global descriptors are given by - -.. math:: - - d_{m}^{(1)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(1)}(\boldsymbol \eta), \quad d_{m}^{(2)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(2)}(\boldsymbol \eta), \quad d_{m}^{(3)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(3)}(\boldsymbol \eta), \quad d_{m}^{(4)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(4)}(\boldsymbol \eta) - -Hence, we obtain the atomic forces as - -.. math:: - - \boldsymbol F = -\nabla E(\boldsymbol \eta) = - \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m \nabla d_m^{(2)} - \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m \nabla d_m^{(3)} - \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m \nabla d_m^{(4)} - -where :math:`\nabla d_m^{(2)}`, :math:`\nabla d_m^{(3)}` and :math:`\nabla d_m^{(4)}` are derivatives of the two-body -three-body, and four-body global descriptors with respect to atom positions, respectively. -Note that since the first-body global descriptors are constant, their derivatives are zero. - -Quadratic Proper Orthogonal Descriptor Potentials -""""""""""""""""""""""""""""""""""""""""""""""""" - -We recall two-body PODs :math:`D^{(2)}_{ik}, 1 \le k \le N_{\rm d}^{(2)}`, -and three-body PODs :math:`D^{(3)}_{im}, 1 \le m \le N_{\rm d}^{(3)}`, -with :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2` and -:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2` being -the number of descriptors per atom for the two-body PODs and three-body PODs, -respectively. We employ them to define a new set of atomic descriptors as follows - -.. math:: - - D^{(2*3)}_{ikm} = \frac{1}{2N}\left( D^{(2)}_{ik} \sum_{j=1}^N D^{(3)}_{jm} + D^{(3)}_{im} \sum_{j=1}^N D^{(2)}_{jk} \right) - -for :math:`1 \le i \le N, 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. -The new descriptors are four-body because they involve central atom :math:`i` together -with three neighbors :math:`j, k` and :math:`l`. The total number of new descriptors per atom is equal to - -.. math:: - - N_{\rm d}^{(2*3)} = N_{\rm d}^{(2)} * N_{\rm d}^{(3)} = N_{\rm 2b} N_{\rm 3b} N_{\rm e}^3 (N_{\rm e}+1)^2/4 . - -The new global descriptors are calculated as - -.. math:: - - d^{(2*3)}_{km} = \sum_{i=1}^N D^{(2*3)}_{ikm} = \left( \sum_{i=1}^N D^{(2)}_{ik} \right) \left( \sum_{i=1}^N D^{(3)}_{im} \right) = d^{(2)}_{k} d^{(3)}_m, - -for :math:`1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. Hence, the gradient -of the new global descriptors with respect to atom positions is calculated as - -.. math:: - - \nabla d^{(2*3)}_{km} = d^{(3)}_m \nabla d^{(2)}_{k} + d^{(2)}_{k} \nabla d^{(3)}_m, \quad 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)} . - -The quadratic POD potential is defined as a linear combination of the -original and new global descriptors as follows - -.. math:: - - E^{(2*3)} = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d^{(2*3)}_{km} . - -It thus follows that - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \left( \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)} \right) d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} \left( \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)} \right) d_m^{(3)} , - -which is simplified to - -.. math:: - - E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b_k^{(2)} d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b_m^{(3)} d_m^{(3)} - -where - -.. math:: - - b_k^{(2)} & = \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)}, \quad k = 1,\ldots, N_{\rm 2d}^{(2*3)}, \\ - b_m^{(3)} & = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)}, \quad m = 1,\ldots, N_{\rm 3d}^{(2*3)} . - -The quadratic POD potential results in the following atomic forces - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} \nabla d^{(2*3)}_{km} . - -It can be shown that - -.. math:: - - \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b^{(2)}_k \nabla d_k^{(2)} - \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b^{(3)}_m \nabla d_m^{(3)} . - -The calculation of the atomic forces for the quadratic POD potential -only requires the extra calculation of :math:`b_k^{(2)}` and :math:`b_m^{(3)}` which can be negligible. -As a result, the quadratic POD potential does not increase the computational complexity. +Here :math:`c_m` are trainable coefficients and :math:`\mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)` +are per-atom POD descriptors. Summing the per-atom descriptors over :math:`i` yields the +global descriptors :math:`d_m(\boldsymbol R, \boldsymbol Z) = \sum_{i=1}^N \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)`. +It thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = +\sum_{m=1}^M c_m d_m(\boldsymbol R, \boldsymbol Z)`. +The per-atom POD descriptors include one, two, three, four, five, six, and seven-body +descriptors, which can be specified in the first input file. Furthermore, the per-atom POD descriptors +also depend on the number of environment clusters speciefied in the first input file. +Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) ` for the detailed description of the per-atom POD descriptors. Training """""""" -POD potentials are trained using the least-squares regression against +POD potential is trained using the least-squares regression against density functional theory (DFT) data. Let :math:`J` be the number of training configurations, with :math:`N_j` being the number of atoms in -the j-th configuration. Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and +the j-th configuration. The training configurations are extracted from +the extended XYZ files located in a directory (i.e., path_to_training_data_set +in the second input file). Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` be the DFT energies and forces for :math:`J` configurations. Next, we calculate the global descriptors and their derivatives for all training configurations. Let @@ -694,7 +314,7 @@ found by solving the following least-squares problem .. math:: - {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A(\boldsymbol \eta) \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B(\boldsymbol \eta) \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, + {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, where :math:`w_E` and :math:`w_F` are weights for the energy (*fitting_weight_energy*) and force (*fitting_weight_force*), @@ -704,18 +324,25 @@ E^{\star}_j/N_j` and :math:`\boldsymbol F^{\star}` is a vector of :math:`\mathcal{N}` entries obtained by stacking :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` from top to bottom. -The training procedure is the same for both the linear and quadratic POD -potentials. However, since the quadratic POD potential has a -significantly larger number of the global descriptors, it is more -expensive to train the linear POD potential. This is because the -training of the quadratic POD potential still requires us to calculate -and store the quadratic global descriptors and their -gradient. Furthermore, the quadratic POD potential may require more -training data in order to prevent over-fitting. In order to reduce the -computational cost of fitting the quadratic POD potential and avoid -over-fitting, we can use subsets of two-body and three-body PODs for -constructing the new descriptors. +Validation +"""""""""" +POD potential can be validated on a test dataset in a directory specified +by setting path_to_test_data_set in the second input file. It is possible to +validate the POD potential after the training is complete. This is done by +providing the coefficient file as an input to :doc:`fitpod `, +for example, + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod + +However, if the number of clusters is greater than 1, then both the projection matrix and the centroids +must also be provided + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Restrictions """""""""""" @@ -727,7 +354,11 @@ LAMMPS was built with that package. See the :doc:`Build package Related commands """""""""""""""" -:doc:`pair_style pod ` +:doc:`pair_style pod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/ldd `, +:doc:`compute pod/gdd ` Default """"""" @@ -736,10 +367,20 @@ The keyword defaults are also given in the description of the input files. ---------- -.. _Grepl20072: - -**(Grepl)** Grepl, Maday, Nguyen, and Patera, ESAIM: Mathematical Modelling and Numerical Analysis 41(3), 575-605, (2007). - .. _Nguyen20222: -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + + diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index cb4edcb9e9..a853347fd9 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -3,6 +3,8 @@ pair_style pod command ======================== +Accelerator Variants: *pod/kk* + Syntax """""" @@ -16,7 +18,7 @@ Examples .. code-block:: LAMMPS pair_style pod - pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta + pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Description """"""""""" @@ -24,12 +26,18 @@ Description .. versionadded:: 22Dec2022 Pair style *pod* defines the proper orthogonal descriptor (POD) -potential :ref:`(Nguyen) `. The mathematical definition of -the POD potential is described from :doc:`fitpod `, which is -used to fit the POD potential to *ab initio* energy and force data. +potential :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. +The :doc:`fitpod ` is used to fit the POD potential. Only a single pair_coeff command is used with the *pod* style which -specifies a POD parameter file followed by a coefficient file. +specifies a POD parameter file followed by a coefficient file, +a projection matrix file, and a centroid file. + +The POD parameter file (``Ta_param.pod``) can contain blank and comment lines +(start with #) anywhere. Each non-blank non-comment line must contain +one keyword/value pair. See :doc:`fitpod ` for the description +of all the keywords that can be assigned in the parameter file. The coefficient file (``Ta_coefficients.pod``) contains coefficients for the POD potential. The top of the coefficient file can contain any number of @@ -42,10 +50,27 @@ This is followed by *ncoeff* coefficients, one per line. The coefficient file is generated after training the POD potential using :doc:`fitpod `. -The POD parameter file (``Ta_param.pod``) can contain blank and comment lines -(start with #) anywhere. Each non-blank non-comment line must contain -one keyword/value pair. See :doc:`fitpod ` for the description -of all the keywords that can be assigned in the parameter file. +The projection matrix file (``Ta_projection_matrix.pod``) contains a matrix of the +principal component analysis. This matrix is used to project the per-atom descriptors +onto a low-dimensional descriptor space. The top of the projection matrix file can +contain any number of blank and comment lines (start with #), but follows a strict format +after that. The first non-blank non-comment line must contain: + +* projection_matrix: *nentry* + +This is followed by *nentry* entries, one per line. The projection matrix +file is generated by using :doc:`fitpod ` when the number of environment clusters is greater than 1. + +The centroid matrix file (``Ta_centroids.pod``) contains centroids of the atom clusters +computed by applying the k-means algorithm to the low-dimensional descriptor space. +The top of the centroid file can contain any number of blank and comment lines (start with #), +but follows a strict format after that. The first non-blank non-comment line must contain: + +* centroids: *nentry* + +This is followed by *nentry* entries, one per line. The centroid +file is generated by using :doc:`fitpod +` when the number of environment clusters is greater than 1. As an example, if a LAMMPS indium phosphide simulation has 4 atoms types, with the first two being indium and the third and fourth being @@ -53,7 +78,7 @@ phophorous, the pair_coeff command would look like this: .. code-block:: LAMMPS - pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P + pair_coeff * * pod InP_param.pod InP_coefficients.pod "" "" In In P P The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The two filenames are for the parameter and coefficient files, respectively. @@ -61,13 +86,47 @@ The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types 3 and 4 to the POD 'P' element. +If the number of environment clusters is greater than 1, then both the projection matrix and the centroids +must also be provided + +.. code-block:: LAMMPS + + pair_coeff * * pod InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In In P P + + If a POD mapping value is specified as NULL, the mapping is not performed. This can be used when a *pod* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. Examples about training and using POD potentials are found in the -directory lammps/examples/PACKAGES/pod. +directory lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS with +user-specifiable parameters as described above. You never need to +specify a pair_coeff command with I != J arguments for this style. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +.. include:: accel_styles.rst ---------- @@ -78,12 +137,14 @@ This style is part of the ML-POD package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -This pair style does not compute per-atom energies and per-atom stresses. - Related commands """""""""""""""" :doc:`fitpod `, +:doc:`compute pod/atom `, +:doc:`compute podd/atom `, +:doc:`compute pod/ldd `, +:doc:`compute pod/gdd ` Default """"""" @@ -92,6 +153,20 @@ none ---------- -.. _Nguyen20221: +.. _Nguyen20222: + +**(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +.. _Nguyen20232: + +**(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). + +.. _Nguyen20242: + +**(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). + +.. _Nguyen20243: + +**(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + -**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). diff --git a/examples/PACKAGES/pod/InP/InP_centroids.pod b/examples/PACKAGES/pod/InP/InP_centroids.pod new file mode 100644 index 0000000000..a9c78411f0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_centroids.pod @@ -0,0 +1,9 @@ +centroids: 8 +-23.434570721059636 +0.158270519167870 +-41.863652345708438 +-1.266628798618644 +-13.129952230200592 +1.306603727667970 +-24.529602202015035 +-0.220133155905198 diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod new file mode 100644 index 0000000000..b65b3c97ff --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -0,0 +1,607 @@ +POD_coefficients: 606 +-4.353880 +-569.757801 +171.407087 +5.175834 +20.389065 +-14.486984 +2.842387 +181.497422 +-52.852083 +-19.641047 +29.114133 +-18.685741 +4.044652 +2707.244273 +-1659.121897 +2081.453142 +898.302857 +-40.936729 +-173.191417 +142.674213 +-236.450956 +-43.182267 +47.705871 +-3.639044 +-0.715250 +43.980363 +-15.980578 +-12.765502 +1.882444 +-12.874930 +-0.091434 +9.688785 +0.456761 +-0.216471 +0.875778 +0.479463 +-1.733657 +-0.809105 +2246.939303 +-796.632403 +1569.189686 +208.772699 +-435.543500 +-167.617745 +71.916055 +-137.466071 +-58.485480 +-3.046731 +14.478503 +-5.896386 +12.342933 +19.107020 +17.773489 +-7.188699 +0.292483 +4.492098 +-3.462265 +-6.826046 +0.533339 +0.045203 +-0.615798 +0.204026 +1.013724 +-1012.510150 +720.505627 +1307.067234 +-551.192421 +-1185.540469 +116.140229 +-49.491609 +-150.159523 +14.508109 +75.774670 +-16.363172 +2.683135 +22.861173 +5.555452 +-0.675093 +-7.407811 +-1.269463 +-1.676253 +1.032374 +0.349433 +0.054586 +0.356499 +-0.393317 +-0.922245 +-0.372549 +-251.329417 +19800.315497 +-11704.942882 +-30549.709468 +-5.925039 +-379.813904 +248.551023 +537.103076 +-2.075419 +-7.852100 +12.075486 +8.346518 +-0.003235 +-4.847699 +0.880412 +2.040167 +-3468.223572 +3669.693920 +-1964.175070 +-12657.408057 +65.309374 +-61.498303 +53.205391 +118.065264 +1.381644 +-0.214198 +9.938566 +-16.450010 +-0.488479 +-1.274454 +-0.638095 +2.385749 +-1872.004492 +826.405549 +-5159.079471 +-11091.983545 +27.992588 +5.515235 +108.104344 +208.698270 +-0.358337 +3.477533 +5.404276 +6.942970 +-0.937391 +0.393841 +1.410900 +0.598069 +1713.888366 +17.042518 +-1323.892017 +-3514.520689 +-48.924784 +8.056253 +57.829754 +74.092426 +-4.175711 +1.244184 +7.244570 +4.666629 +-1.017175 +-0.034619 +-0.804835 +-0.491847 +2076.286648 +-817.851968 +-255.141571 +125.193119 +-64.604919 +8.990306 +-226.970326 +64.018741 +23.788366 +-8.571095 +28.654872 +-4.979589 +-3201.428380 +-2862.585536 +-8897.366509 +-6982.832381 +-3704.816553 +213.358312 +114.494786 +956.105496 +334.862777 +34.288190 +21.296070 +16.357371 +-190.319124 +96.675073 +51.598502 +-9.586576 +15.044282 +14.983154 +-44.765974 +2.749501 +-0.099304 +-2.650238 +-3.294383 +5.085412 +2.714032 +-1176.390848 +-12777.257508 +3915.835484 +4831.870637 +1848.565412 +-22.845712 +470.663721 +-34.911625 +-188.321542 +-89.260977 +30.279573 +166.351729 +-96.956347 +-65.221535 +-8.051185 +5.118702 +-45.026807 +23.185870 +19.801628 +-3.173733 +-1.028159 +3.175352 +-2.974451 +-0.557011 +4.309484 +-1974.075200 +-908.697855 +2228.875298 +-3685.219189 +-1960.558183 +178.860533 +43.439795 +-169.324371 +281.240928 +192.278831 +-16.071807 +9.770221 +9.099167 +-8.885954 +-20.102884 +5.420879 +-1.675092 +2.862816 +-5.322446 +-0.552481 +0.132019 +-0.464828 +-0.129645 +2.075311 +1.160820 +-6659.607989 +-61206.755923 +47764.440148 +149442.644369 +125.021918 +1091.347382 +-931.339191 +-2340.365785 +9.052633 +13.169356 +-46.711345 +31.165831 +-1.641471 +12.904325 +1.631007 +-21.646050 +1350.943089 +2715.640451 +6905.990102 +154578.884670 +30.318936 +-60.272872 +-256.612773 +-1852.505300 +19.703379 +-1.596467 +-61.858740 +133.370118 +-2.599994 +0.551033 +9.247247 +-23.936011 +-609.821451 +2193.648143 +-5267.386284 +31680.044813 +82.231786 +44.737713 +-42.236248 +-259.025421 +15.191967 +18.163754 +-28.828105 +50.515148 +-0.431152 +-1.336669 +4.587547 +-6.689588 +2520.929336 +2503.090058 +-3123.991069 +5386.677612 +-42.256025 +-102.766759 +15.200382 +-58.060050 +0.068720 +-9.731618 +-6.493236 +6.021134 +0.252461 +1.248665 +1.696532 +-2.522437 +3.264989 +-315.016437 +79.221186 +36.064398 +-53.586396 +28.884191 +-6.258658 +1028.324604 +-339.109185 +-113.148659 +100.763937 +-51.884621 +9.002415 +591.486864 +-1528.717880 +-2971.542388 +1122.761789 +4076.754047 +-23.189208 +102.958393 +145.919218 +-21.845642 +-290.758999 +-6.628497 +3.823337 +15.108325 +-16.729973 +12.320515 +5.321802 +-1.860619 +0.001953 +1.710869 +-0.803192 +-0.285328 +0.621627 +-0.768990 +-0.156139 +2.109943 +-483.822014 +-2501.132230 +2223.224966 +-222.593398 +-1880.715161 +69.882779 +203.341145 +-234.981204 +50.561941 +204.386396 +-8.956699 +-9.463373 +31.204545 +-16.874909 +-31.212977 +2.918553 +-4.639269 +-2.832871 +5.266950 +4.902457 +0.073437 +1.232164 +1.857816 +-1.491344 +-2.863203 +-1344.402518 +-552.201844 +953.536211 +-2468.954420 +-2194.722352 +99.356708 +-0.109806 +-98.219251 +171.890652 +126.370959 +-7.669179 +3.034547 +13.238207 +-5.202354 +2.804777 +3.372557 +4.414937 +-2.654326 +0.646493 +1.514731 +-0.228539 +0.307335 +1.136392 +-1.335666 +-1.544832 +-671.257954 +-2178.263201 +938.021918 +5201.411474 +-0.545138 +45.159168 +28.585211 +-104.622880 +-2.214960 +3.082660 +7.163004 +-2.266873 +0.330807 +0.013223 +1.325595 +0.657805 +1082.129474 +5540.121229 +-2749.782824 +6503.573600 +-44.591348 +-126.326530 +78.752901 +-135.472911 +-4.904901 +-6.788913 +8.273125 +-2.870320 +0.959972 +-0.565639 +-1.488184 +0.842999 +1013.975129 +7252.377151 +-2862.958764 +-287.721251 +-27.987487 +-202.638721 +61.453526 +14.846857 +-2.163474 +-19.191476 +2.243985 +0.790089 +0.971877 +0.044263 +-0.633935 +2.035858 +2392.945529 +7597.708189 +-2209.107200 +279.611209 +-50.751317 +-149.013821 +55.388326 +50.576749 +-2.563916 +-7.046209 +2.701327 +6.727281 +0.225433 +-0.212804 +0.093455 +1.591369 +317.452669 +-81.537261 +-28.886285 +38.969287 +-28.289468 +4.499332 +99.104082 +-9.723707 +-6.979562 +15.023138 +-8.392346 +1.696058 +924.864277 +-352.885958 +-218.902413 +404.023411 +-231.281008 +-71.705977 +12.617602 +-90.051822 +-5.667891 +38.791060 +6.203774 +7.420037 +38.988881 +-12.385742 +-12.072751 +1.778259 +-3.487429 +-5.680342 +5.022144 +3.345880 +0.112414 +0.040182 +-0.191232 +-0.589157 +-0.915771 +-740.101561 +299.415657 +243.465528 +-869.966355 +98.880531 +57.535667 +-48.972621 +-52.021589 +72.147348 +5.610766 +-7.449943 +12.795378 +14.056759 +-12.562494 +-10.402848 +1.104407 +-3.003663 +-1.562844 +5.770761 +5.226767 +-0.054843 +0.659843 +0.808003 +-1.668805 +-1.497390 +711.795659 +1150.710621 +-1633.950390 +-1472.273336 +-350.223671 +-74.280227 +-46.062916 +132.669596 +87.286504 +17.357883 +11.360436 +-14.872552 +-13.440157 +4.778198 +4.603795 +-2.289701 +4.027580 +2.657068 +-2.459625 +-2.425688 +0.006001 +-0.328834 +-0.807688 +-0.144069 +0.463028 +-1515.492557 +-57.140017 +2200.726086 +1179.963916 +19.509504 +13.539028 +3.146058 +-86.264868 +-0.893696 +2.967342 +8.819992 +-11.235022 +0.504319 +-0.541901 +-2.140775 +0.123051 +1534.572721 +546.439498 +-1444.424864 +-5459.323939 +-52.454952 +2.219270 +76.918333 +88.002989 +-6.500313 +1.773176 +11.330731 +-0.328410 +0.823224 +-1.019337 +-1.133545 +-0.208611 +2501.324907 +3545.715003 +-4608.490130 +2923.155708 +-37.981021 +-49.641959 +89.134040 +-32.647515 +0.496357 +1.676540 +2.419208 +3.122471 +-0.954858 +-0.733537 +0.793281 +-1.504076 +-2701.690060 +-2248.982987 +5969.829579 +-1168.494290 +63.809510 +21.732591 +-123.940207 +25.411604 +4.532029 +-3.357758 +-5.109263 +0.202613 +-0.339567 +0.932445 +-0.052674 +-0.099175 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod b/examples/PACKAGES/pod/InP/InP_data.pod similarity index 58% rename from examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod rename to examples/PACKAGES/pod/InP/InP_data.pod index 2aed5d60dd..7dfc09fd38 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod +++ b/examples/PACKAGES/pod/InP/InP_data.pod @@ -1,20 +1,21 @@ file_format extxyz file_extension xyz -path_to_training_data_set "../Ta/XYZ" -path_to_test_data_set "../Ta/XYZ" +path_to_training_data_set "XYZ" +path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 # Add the following basename to the name of output files -basename_for_output_files Ta +basename_for_output_files InP # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 5 +precision_for_pod_coefficients 6 diff --git a/examples/PACKAGES/pod/InP/InP_fit.pod b/examples/PACKAGES/pod/InP/InP_fit.pod new file mode 100644 index 0000000000..cfb230c7d6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_fit.pod @@ -0,0 +1 @@ +fitpod InP_param.pod InP_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.pod b/examples/PACKAGES/pod/InP/InP_mdrun.pod similarity index 60% rename from examples/PACKAGES/pod/Ta_Quadratic/in.pod rename to examples/PACKAGES/pod/InP/InP_mdrun.pod index bde2df00a1..8cfd6642b6 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.pod +++ b/examples/PACKAGES/pod/InP/InP_mdrun.pod @@ -1,13 +1,13 @@ -# Demonstrate POD Ta potential +# Demonstrate POD potential for InP # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.316 +variable a equal 5.83 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -15,17 +15,17 @@ variable nz equal ${nrep} boundary p p p -lattice bcc $a +lattice diamond $a region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 180.88 +create_box 2 box +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +mass 1 114.76 +mass 2 30.98 # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In P # Setup output @@ -44,4 +44,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/InP/InP_param.pod b/examples/PACKAGES/pod/InP/InP_param.pod new file mode 100644 index 0000000000..be5bf5a0f6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_param.pod @@ -0,0 +1,48 @@ +# chemical element symbols +species In P + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 0.8 + +# outer cut-off radius +rcut 5.0 + +# use only for enviroment-adaptive potentials +number_of_environment_clusters 2 + +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 + +# one-body potential +onebody 1 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 2 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 0 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 + diff --git a/examples/PACKAGES/pod/InP/InP_projection_matrix.pod b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod new file mode 100644 index 0000000000..e763b0acdf --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod @@ -0,0 +1,605 @@ +projection_matrix: 604 + -0.004243814352167 +-0.000448397839713 +-0.016983432235848 +-0.001966255722913 +0.029010522561179 +0.003762443132787 +0.039911387659253 +0.005314048931287 +0.062720732404074 +0.003974941916687 +0.149105158115930 +-0.006385178431929 +-0.012144265525053 +0.000691773161962 +-0.048756265240017 +0.003162850333944 +0.088936305131128 +-0.007476564488709 +0.097191101104149 +-0.012420842104229 +0.049530921529631 +-0.007497348608745 +-0.061866651906812 +0.019069047297503 +-0.000492419081414 +-0.000293862032664 +-0.000002635581044 +-0.000003065342642 +-0.000168331478341 +-0.000105808377301 +-0.000004173787128 +-0.000018813205626 +-0.000108880499290 +-0.000076115651045 +-0.007951266916205 +-0.005095861985029 +-0.000044609617755 +-0.000050327409131 +-0.002723300141994 +-0.001834663825885 +-0.000070415842279 +-0.000310522263376 +-0.001765120688164 +-0.001315649797538 +-0.023386281521888 +-0.016474739963351 +-0.000147608215330 +-0.000179462143587 +-0.008051097347282 +-0.005979346101489 +-0.000236412343751 +-0.001069954403330 +-0.005246794465748 +-0.004319468842899 +-0.044836507594739 +-0.032241019339557 +-0.000254445061629 +-0.000246893489913 +-0.015410082140288 +-0.011595307648319 +-0.000391867170232 +-0.001493048009616 +-0.010023404295316 +-0.008215226532129 +-0.107847451495494 +-0.049206897409385 +-0.000392461393943 +-0.000124685472075 +-0.036393564644511 +-0.017006992346809 +-0.000459511508882 +-0.000666682587776 +-0.023190595633852 +-0.011435928903553 +-0.001341168054356 +-0.000281383852822 +0.000003694560286 +0.000003287833275 +-0.000446021587457 +-0.000093772897761 +0.000001366336946 +0.000000027954934 +-0.000290967051453 +-0.000049203783622 +-0.021518914070270 +-0.004460723381491 +0.000061825830435 +0.000052639132893 +-0.007153233284514 +-0.001481563630289 +0.000023344261861 +-0.000000339443387 +-0.004665571294319 +-0.000772955013055 +-0.066587276364908 +-0.011665225758550 +0.000203643521773 +0.000183330009709 +-0.022114086481450 +-0.003833740586571 +0.000074842179097 +0.000001292689915 +-0.014431221162836 +-0.001915929630527 +-0.098375048130725 +-0.008053805924953 +0.000322027105115 +0.000203332502638 +-0.032572603420125 +-0.002412861885039 +0.000137395632220 +-0.000024561841338 +-0.021299177220420 +-0.000836965788501 +-0.077623486339473 +0.002278581077192 +0.000322312533464 +-0.000058415175290 +-0.025601721505924 +0.001125685127836 +0.000201022951052 +-0.000092745232701 +-0.016728404128161 +0.001243816573311 +-0.003805362289692 +-0.000202499178320 +-0.000021541514327 +-0.000031293333450 +-0.001280735995282 +-0.000077837017648 +-0.000799104770912 +0.000049892170553 +-0.000990678233878 +-0.000057972933150 +-0.061167917475045 +-0.001670533450180 +-0.000313471258490 +-0.000408760242699 +-0.020575877527556 +-0.000694072585444 +-0.012850521006094 +0.001086502812555 +-0.015907657538993 +-0.000485067914821 +-0.202534794887672 +0.006078023099047 +-0.000840799345901 +-0.000854656703289 +-0.068076832515629 +0.001699727176750 +-0.042729778249634 +0.005347374162475 +-0.052627119107608 +0.001460759058382 +-0.241127224303136 +0.032984103283574 +-0.000897811435368 +-0.000113825913441 +-0.081050853500115 +0.010766585150484 +-0.050966880119687 +0.010312462105552 +-0.062497571207214 +0.008679133850273 +-0.063681436296054 +0.011767279839477 +-0.001559125583916 +-0.001501080151139 +-0.022088293229762 +0.003004703660736 +-0.014068818756900 +0.000646687827478 +-0.017160642621993 +0.001780114246086 +-0.000068041068811 +-0.000114301484463 +-0.000000367291189 +-0.000000692692885 +-0.000023270053209 +-0.000039357456980 +-0.000000158370961 +-0.000000247503787 +-0.004530069319205 +-0.008098866063646 +-0.000024941600163 +-0.000045651426116 +-0.001551774477182 +-0.002787523492629 +-0.000010819192006 +-0.000016408970965 +0.023461418895442 +0.046121961672639 +0.000148796976912 +0.000283887511935 +0.008085150870850 +0.015939558405832 +0.000067535669401 +0.000104875068210 +0.065033210746072 +0.127078014374112 +0.000324152570957 +0.000497651079924 +0.022320143677641 +0.043627492907257 +0.000140916588128 +0.000184923898247 +-0.000167561718265 +-0.000142419756156 +-0.000000692502412 +-0.000000501670729 +-0.000057155487514 +-0.000049831024729 +0.000000207997493 +0.000000273762495 +-0.010845106252368 +-0.009520281495239 +-0.000047292171440 +-0.000033261906929 +-0.003703412100727 +-0.003332451408544 +0.000013930274327 +0.000017913623855 +0.056946149585956 +0.047765886762146 +0.000281576513299 +0.000225307551103 +0.019492513980010 +0.016838974330287 +-0.000084054059133 +-0.000112926845235 +0.112453156055799 +0.074225697560025 +0.000563813636938 +0.000339274035506 +0.038295019215198 +0.026034893927783 +-0.000155952002882 +-0.000169037255371 +-0.000444601427715 +-0.000229035159636 +0.000001001161119 +0.000000518684452 +-0.000148074552704 +-0.000076759590976 +-0.000000627425698 +-0.000000824370190 +-0.028440347773717 +-0.013685567792505 +0.000067778049176 +0.000032758466350 +-0.009466552819189 +-0.004578819227112 +-0.000038685102217 +-0.000046759090854 +0.157389361507046 +0.056878643804038 +-0.000405025462965 +-0.000213671493662 +0.052324137472395 +0.018933274335553 +0.000203147566276 +0.000218299918859 +0.245967893998624 +0.024575433341962 +-0.000754452416584 +-0.000209604853992 +0.081544840674947 +0.007743464161359 +0.000349367419741 +0.000209064852207 +-0.001230136588862 +-0.000337531532999 +-0.000007137707136 +-0.000010431721982 +-0.000413846800457 +-0.000115463923562 +-0.000002766814333 +-0.000004181778913 +-0.078699017434422 +-0.016465828563563 +-0.000400632373361 +-0.000507567012697 +-0.026460121750950 +-0.005630473407170 +-0.000151421376173 +-0.000195447572282 +0.468155853700693 +0.034823482766763 +0.001805690344462 +0.001521766130495 +0.157268809833729 +0.012079599694503 +0.000653304625520 +0.000522483743620 +0.602381431761162 +-0.079991950959401 +0.002295801196837 +-0.000242138286832 +0.202444343814270 +-0.026482064831284 +0.000861364047583 +-0.000238214039069 +-0.012226896113148 +-0.000932500945902 +-0.049083431448613 +-0.004092573914738 +0.089518424588439 +0.009115996357403 +0.097785799251740 +0.013724413892259 +0.049820509647986 +0.007127301158170 +-0.062092718277618 +-0.022378047710201 +-0.004404753318075 +0.000487504451262 +-0.017616667327022 +0.002081858452255 +0.030092146728501 +-0.003880243176274 +0.040964387832786 +-0.004616133657290 +0.063390755819338 +-0.001660648151064 +0.149528787128692 +0.011961560052374 +-0.003813371751048 +0.000134072258781 +-0.000018144274198 +0.000031131173424 +-0.001278648970163 +0.000054812075364 +-0.000803011786921 +-0.000073971482474 +-0.000993540008006 +0.000038364255999 +-0.061274032280592 +0.000661366417198 +-0.000250478214415 +0.000415318094326 +-0.020532980018473 +0.000355898305839 +-0.012907278407709 +-0.001459099219519 +-0.015948512194132 +0.000194853573859 +-0.202775160825397 +-0.009139699488808 +-0.000612837183666 +0.000918250096359 +-0.067898565844389 +-0.002714256695538 +-0.042907823051867 +-0.006518793046442 +-0.052737171449236 +-0.002337830973255 +-0.241007696325441 +-0.034168333688619 +-0.000377095659786 +0.000374435522078 +-0.080642894376437 +-0.011129949082996 +-0.050993697234135 +-0.011373266873021 +-0.062535001052447 +-0.009068556581797 +-0.063960115282393 +-0.008143992460562 +-0.001052849674180 +0.001835409942864 +-0.021905272529165 +-0.001726698660434 +-0.013762279892575 +-0.000559089568925 +-0.017183168490284 +-0.000783063481736 +-0.001382777237443 +0.000294033920047 +0.000004716560766 +-0.000006439340186 +-0.000459923951026 +0.000096914555600 +0.000004923535550 +-0.000004448407888 +-0.000298601860170 +0.000048356947992 +-0.022186033550099 +0.004667372632877 +0.000075137391522 +-0.000102110587662 +-0.007378005239775 +0.001536091192463 +0.000079926771487 +-0.000071161516058 +-0.004788786272620 +0.000761291071410 +-0.068678704927845 +0.012325786564039 +0.000235108114063 +-0.000323941301581 +-0.022828292254285 +0.004024896911810 +0.000257295567266 +-0.000230925785918 +-0.014823491066056 +0.001891423288758 +-0.100759806024402 +0.008321015266594 +0.000255331033594 +-0.000338282838253 +-0.033436247367461 +0.002535839749148 +0.000312827379302 +-0.000245180539002 +-0.021770272933612 +0.000716621903578 +-0.078053466272121 +-0.003017521453356 +0.000021857885681 +0.000010241211952 +-0.025784530499618 +-0.001370675974631 +0.000087588158589 +0.000009567165488 +-0.016815801701082 +-0.001517460807867 +-0.000539023222029 +0.000345672730586 +-0.000009826363035 +0.000011380748242 +-0.000190423473538 +0.000131627700580 +-0.000014713770041 +0.000034050136371 +-0.000127288910267 +0.000098928298446 +-0.008675206006971 +0.005838286568160 +-0.000152262854438 +0.000172443258317 +-0.003061428624295 +0.002204356691827 +-0.000228275964039 +0.000528345965949 +-0.002046014151353 +0.001644839940050 +-0.025500290862331 +0.018429464525181 +-0.000449355979854 +0.000504709046139 +-0.009021554069402 +0.006950673198862 +-0.000681118080447 +0.001633222729945 +-0.006051250348326 +0.005194278773949 +-0.047026712016509 +0.031830424694789 +-0.000545792409645 +0.000509495217734 +-0.016292919615342 +0.011530596306478 +-0.000740671637775 +0.001596958985551 +-0.010735824615215 +0.008302900688980 +-0.109228582541899 +0.044176223560653 +-0.000835644809118 +0.000602035508303 +-0.036964259544421 +0.015391985140466 +-0.000788285269253 +0.000661363612553 +-0.023673238785973 +0.010467081144765 +-0.001227405618489 +0.000316618876265 +-0.000006062603630 +0.000010341507327 +-0.000411486414204 +0.000108607592965 +-0.000002349331459 +0.000004233245672 +-0.078451524813376 +0.015314537267026 +-0.000319203550450 +0.000516802438103 +-0.026281502097780 +0.005257768105072 +-0.000119242992715 +0.000205437025764 +0.466038373987892 +-0.029178670362237 +0.001257666146122 +-0.001704547356181 +0.155978863332279 +-0.010297978852149 +0.000433330282692 +-0.000636663997805 +0.597227863380246 +0.077816252315946 +0.000833529286815 +-0.000506156457501 +0.199781672862348 +0.025527316819786 +0.000244707729830 +-0.000140154042785 +-0.000455376387949 +0.000229948043212 +-0.000002472532066 +0.000004712114494 +-0.000152953711858 +0.000078495727422 +0.000000338230288 +-0.000000360859451 +-0.029136612777516 +0.013799282190227 +-0.000139993903430 +0.000263812329057 +-0.009780289217733 +0.004704562012258 +0.000021710674742 +-0.000022814800470 +0.161313784301286 +-0.057923615902712 +0.000616526889350 +-0.001121991597638 +0.054113233407491 +-0.019808321847904 +-0.000122804427511 +0.000130458777448 +0.250931971040016 +-0.027657475082279 +0.000481349007132 +-0.000749811010274 +0.084043072875798 +-0.009714355997889 +-0.000155477963747 +0.000144783118865 +-0.000180116300720 +0.000155869917826 +0.000000849566886 +-0.000001583749503 +-0.000059747811065 +0.000051419500944 +-0.000000737502771 +0.000000720558647 +-0.011646836228092 +0.010357748550691 +0.000053506031996 +-0.000099754977383 +-0.003863958859690 +0.003418764557034 +-0.000046806374029 +0.000044077190705 +0.061261704097637 +-0.052255673378112 +-0.000288966174454 +0.000550660175339 +0.020317133050685 +-0.017220337488792 +0.000255630070055 +-0.000235634506388 +0.118116206451882 +-0.077737804143213 +-0.000361020705871 +0.000669814537766 +0.039156431879302 +-0.025495143642367 +0.000385123023551 +-0.000275639401403 +-0.000081055124472 +0.000135227933809 +-0.000001871380134 +0.000002646174864 +-0.000029124145189 +0.000048636102194 +-0.000001094558328 +0.000001327465814 +-0.005329272559392 +0.009292863144546 +-0.000113060834184 +0.000158406488868 +-0.001905950147515 +0.003315872691631 +-0.000064844671936 +0.000077667947915 +0.027489381310256 +-0.051665952613251 +0.000565492076783 +-0.000800847633743 +0.009836720206176 +-0.018381194840225 +0.000320485558068 +-0.000378757732354 +0.069537985598081 +-0.126243127266540 +0.000784485487961 +-0.000949909358861 +0.024053520564699 +-0.043501142651057 +0.000376046558083 +-0.000394730222178 diff --git a/examples/PACKAGES/pod/InP/InP_training_analysis.pod b/examples/PACKAGES/pod/InP/InP_training_analysis.pod new file mode 100644 index 0000000000..512f001d97 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_training_analysis.pod @@ -0,0 +1,1932 @@ +# Bulk.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 +# EOS.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 2 4 100.2503986 -19.34142674 -19.33946215 0.0004911462934 0.04565337993 0.004696 0.00683032275 + 3 4 87.78666244 -18.983314 -18.99216114 0.002211785592 0.1994517896 0.015096 0.03578864207 + 4 4 84.97085209 -18.76411856 -18.75980296 0.001078899101 0.1619953737 0.026416 0.03144648198 + 5 4 82.52133779 -18.50321445 -18.49408247 0.002282994448 0.05130185005 0.036914 0.01477655515 + 6 4 80.35345611 -18.20772333 -18.20222587 0.001374364237 0.07697453041 0.055734 0.003577560935 + 7 4 78.40832856 -17.88843959 -17.88899513 0.0001388848212 0.1519278987 0.063452 0.01476695122 + 8 4 76.64099144 -17.55374275 -17.55730043 0.0008894191713 0.1761697189 0.080334 0.01602096222 + 9 4 75.04528905 -17.21293459 -17.2153404 0.0006014536975 0.1322285491 0.087346 0.007581533627 + 10 4 73.54481067 -16.85374202 -16.85354169 5.008274046e-05 0.04703258375 0.104282 0.009607789754 + 11 4 95.10547773 -19.28948068 -19.30657301 0.004273081486 0.01297651586 0.007376 0.003417210017 + 12 4 91.0912603 -19.16039146 -19.18005062 0.00491478927 0.1328022067 0.009042 0.02366978465 + 13 4 133.5525685 -17.83417618 -17.83772988 0.0008884259479 0.08133474848 0.00984 0.0152016449 + 14 4 103.4647206 -19.31904724 -19.30159325 0.004363498038 0.01221679937 0.004756 0.001243774576 + 15 4 107.3699915 -19.2072034 -19.20780056 0.0001492894487 0.4921796111 0.000514 0.08212016676 + 16 4 112.3942784 -19.05532266 -19.02621709 0.007276392493 0.1111288538 0.00049 0.01861533871 + 17 4 119.5073443 -18.67789715 -18.68388388 0.001496683735 0.02408411035 0.005468 0.003112825921 + 18 8 125 -24.90667002 -24.90732287 8.160608887e-05 5.602273651e-13 0 9.920999207e-14 + 19 8 125.751501 -25.33092267 -25.33111609 2.417801117e-05 7.532687023e-13 0 1.157173316e-13 + 20 8 125 -34.11923907 -34.11351114 0.000715991289 4.627893611e-14 0 6.598408645e-15 + 21 8 126.506008 -25.74589909 -25.74566406 2.937905973e-05 8.27175062e-13 0 1.383314759e-13 + 22 8 127.263527 -26.15173792 -26.1510292 8.859048246e-05 7.793669185e-13 0 1.330290045e-13 + 23 8 128.024064 -26.54857662 -26.54747446 0.0001377699879 6.749917044e-13 0 1.025510695e-13 + 24 8 128.787625 -26.93655141 -26.93512423 0.0001783970799 6.869408756e-13 0 1.069699884e-13 + 25 8 129.554216 -27.31579722 -27.3140736 0.0002154526026 8.157736538e-13 0 1.484738258e-13 + 26 8 130.323843 -27.68644767 -27.68445805 0.0002487024425 3.529392884e-13 0 6.184867433e-14 + 27 8 131.096512 -28.048635 -28.04644254 0.0002740577864 1.045649487e-12 0 1.62330797e-13 + 28 8 131.872229 -28.4024901 -28.400158 0.0002915119711 2.511495525e-13 0 4.403422071e-14 + 29 8 132.651 -28.74814245 -28.74572124 0.0003026511579 7.50943814e-13 0 1.199214339e-13 + 30 8 133.432831 -29.08572019 -29.0832711 0.0003061362166 9.414274071e-13 0 1.468015524e-13 + 31 8 132.651 -35.6001809 -35.60415475 0.0004967315664 1.684679359e-13 0 2.741129449e-14 + 32 8 134.217728 -29.41535009 -29.41294262 0.0003009331457 9.313562656e-13 0 1.488207705e-13 + 33 8 135.005697 -29.73715757 -29.73481243 0.0002931419359 7.260614336e-13 0 1.175032294e-13 + 34 8 135.796744 -30.05126675 -30.04902687 0.0002799848414 6.664522062e-13 0 1.044812385e-13 + 35 8 136.590875 -30.35780047 -30.35573414 0.0002582914656 7.844334284e-13 0 1.347787622e-13 + 36 8 137.388096 -30.65688032 -30.65504269 0.0002297042548 1.106061411e-12 0 1.762062718e-13 + 37 8 138.188413 -30.94862668 -30.94704781 0.0001973590385 1.162561721e-12 0 2.021022238e-13 + 38 8 138.991832 -31.23315874 -31.23186179 0.0001621193188 5.288149252e-13 0 8.035239141e-14 + 39 8 139.798359 -31.51059456 -31.50962505 0.000121188912 7.189014152e-13 0 1.224804401e-13 + 40 8 140.608 -31.78105106 -31.78044211 7.611903237e-05 4.786993658e-13 0 7.564550838e-14 + 41 8 141.420761 -32.04464407 -32.04448224 2.022936581e-05 7.484514618e-13 0 1.223272062e-13 + 42 8 140.608 -36.57287837 -36.57876366 0.0007356614159 2.322411844e-13 0 2.940953663e-14 + 43 8 142.236648 -32.30148833 -32.30180778 3.993087107e-05 5.227860684e-13 0 9.776901511e-14 + 44 8 143.055667 -32.55169747 -32.55240718 8.871350078e-05 1.05515431e-12 0 1.67759325e-13 + 45 8 143.877824 -32.79538401 -32.79646907 0.0001356329388 2.793960671e-13 0 4.322005716e-14 + 46 8 144.703125 -33.03265929 -33.0341342 0.0001843639167 4.691294126e-13 0 6.405986852e-14 + 47 8 145.531576 -33.26363344 -33.26546078 0.0002284173605 2.860939828e-13 0 4.60557518e-14 + 48 8 146.363183 -33.48841526 -33.4905808 0.0002706921705 5.292750414e-13 0 9.586313225e-14 + 49 8 147.197952 -33.7071121 -33.70959217 0.0003100084522 4.641456089e-13 0 7.035113233e-14 + 50 8 148.035889 -33.9198297 -33.92253789 0.0003385235768 9.154015744e-13 0 1.518576931e-13 + 51 8 148.877 -34.126672 -34.12960189 0.0003662363862 8.886634721e-13 0 1.606492717e-13 + 52 8 149.721291 -34.32774091 -34.3308093 0.0003835491051 5.419300582e-13 0 7.516209877e-14 + 53 8 148.877 -37.12729899 -37.12608044 0.0001523189096 1.190379225e-13 0 1.860607366e-14 + 54 8 150.568768 -34.52313606 -34.52629014 0.0003942602807 1.349941145e-12 0 2.246767587e-13 + 55 8 151.419437 -34.71295453 -34.71610965 0.0003943900871 3.258498809e-13 0 5.563142539e-14 + 56 8 152.273304 -34.89729057 -34.90038699 0.0003870524198 4.822981841e-13 0 7.551366939e-14 + 57 8 153.130375 -35.07623534 -35.07920914 0.0003717251108 4.256250036e-13 0 7.239116713e-14 + 58 8 153.990656 -35.24987668 -35.25266839 0.0003489638192 7.309834767e-13 0 1.168558884e-13 + 59 8 154.854153 -35.41829897 -35.42083938 0.0003175508083 6.866397948e-13 0 1.255754759e-13 + 60 8 155.720872 -35.58158309 -35.58377308 0.0002737483228 5.885958224e-13 0 9.23936853e-14 + 61 8 156.590819 -35.73980649 -35.74165769 0.0002314002399 6.383582259e-13 0 1.021266405e-13 + 62 8 157.464 -35.89304343 -35.89454795 0.0001880652459 5.577372967e-13 0 1.00526069e-13 + 63 8 158.340421 -36.04136542 -36.04247856 0.0001391426171 8.804652798e-13 0 1.557180311e-13 + 64 8 157.464 -37.32888899 -37.32262953 0.0007824325863 5.290917674e-14 0 8.866972329e-15 + 65 8 159.220088 -36.18484178 -36.18557035 9.107150838e-05 5.075844599e-13 0 8.504770962e-14 + 66 8 160.103007 -36.32354034 -36.32389911 4.484619118e-05 4.493166539e-13 0 6.744604875e-14 + 67 8 160.989184 -36.45752825 -36.45752485 4.249604064e-07 5.175074404e-13 0 7.754445234e-14 + 68 8 161.878625 -36.58687275 -36.58655803 3.934046871e-05 3.524369199e-13 0 5.819881614e-14 + 69 8 162.771336 -36.71164193 -36.71102998 7.649393269e-05 5.275232967e-13 0 9.1366729e-14 + 70 8 163.667323 -36.83190527 -36.83107858 0.0001033358758 3.411768463e-13 0 6.000292855e-14 + 71 8 164.566592 -36.94773401 -36.94671248 0.0001276910052 3.471190541e-13 0 5.985489882e-14 + 72 8 165.469149 -37.05920127 -37.05803876 0.0001453136232 4.566767697e-13 0 7.728077437e-14 + 73 8 166.375 -37.16638187 -37.16514204 0.0001549789827 2.490632377e-13 0 3.58139444e-14 + 74 8 167.284151 -37.26935195 -37.26803657 0.0001644225268 6.030825767e-13 0 1.147993737e-13 + 75 8 166.375 -37.2361857 -37.23643929 3.16988634e-05 1.140823105e-13 0 1.427042195e-14 + 76 8 168.196608 -37.36818837 -37.36679872 0.0001737060709 3.408561747e-13 0 5.469930064e-14 + 77 8 169.112377 -37.46296803 -37.46157771 0.0001737895454 2.866751984e-13 0 4.393013731e-14 + 78 8 170.031464 -37.55376712 -37.55237754 0.000173697675 2.406044579e-13 0 4.01368753e-14 + 79 8 170.953875 -37.64066044 -37.6392704 0.0001737553398 3.470179045e-13 0 5.553196791e-14 + 80 8 171.879616 -37.72372075 -37.72232209 0.0001748325341 2.776478283e-13 0 4.937023013e-14 + 81 8 172.808693 -37.80301828 -37.80157766 0.000180077691 1.93563683e-13 0 3.018418848e-14 + 82 8 173.741112 -37.87862041 -37.87745843 0.0001452472275 3.354940779e-13 0 4.977962487e-14 + 83 8 174.676879 -37.95059145 -37.94934999 0.0001551820907 1.573769333e-13 0 2.493607173e-14 + 84 8 175.616 -38.01899262 -38.01765923 0.0001666742844 3.909932735e-13 0 6.432817242e-14 + 85 8 176.558481 -38.08388217 -38.08244214 0.000180003927 2.773564662e-13 0 4.835021272e-14 + 86 8 175.616 -36.91741749 -36.92303918 0.0007027114377 4.962526001e-13 0 9.168204985e-14 + 87 8 177.504328 -38.14531553 -38.14373382 0.0001977142077 2.317792589e-13 0 3.936665808e-14 + 88 8 178.453547 -38.20334567 -38.20162048 0.0002156487611 2.300437631e-13 0 4.288930322e-14 + 89 8 179.406144 -38.25802342 -38.25614712 0.0002345371715 2.508336649e-13 0 4.161254674e-14 + 90 8 180.362125 -38.3093979 -38.30736293 0.0002543706734 2.943830345e-13 0 4.910304657e-14 + 91 8 181.321496 -38.35751693 -38.35533434 0.0002728241309 2.64116313e-13 0 4.045953387e-14 + 92 8 182.284263 -38.4024275 -38.40014053 0.0002858706743 3.826002434e-13 0 6.082865693e-14 + 93 8 183.250432 -38.4441761 -38.44178079 0.0002994132732 1.624089326e-13 0 2.615963002e-14 + 94 8 184.220009 -38.48280918 -38.48039501 0.0003017716376 2.976407221e-13 0 4.611357592e-14 + 95 8 185.193 -38.51837349 -38.51595497 0.0003023145469 2.782833544e-13 0 4.87306954e-14 + 96 8 186.169411 -38.55091632 -38.54855587 0.0002950568447 1.565791285e-13 0 2.418204526e-14 + 97 8 185.193 -36.42550501 -36.42582461 3.99500447e-05 8.030425918e-14 0 1.108183407e-14 + 98 8 187.149248 -38.58048587 -38.57822204 0.0002829782295 3.924940531e-13 0 5.49768564e-14 + 99 8 188.132517 -38.60713134 -38.60507996 0.0002564225841 2.404594898e-13 0 4.055610014e-14 + 100 8 189.119224 -38.63090321 -38.62911702 0.0002232742748 1.432146976e-13 0 2.536107898e-14 + 101 8 190.109375 -38.65185331 -38.65037737 0.0001844929875 2.058447319e-13 0 2.992340172e-14 + 102 8 191.102976 -38.67003492 -38.66895988 0.0001343798409 2.053551596e-13 0 3.644827495e-14 + 103 8 192.100033 -38.68550281 -38.68491445 7.354473258e-05 2.047410897e-13 0 3.489338448e-14 + 104 8 193.100552 -38.69831327 -38.69826028 6.623226766e-06 1.787913666e-13 0 2.97545553e-14 + 105 8 194.104539 -38.70852404 -38.70903762 6.419808122e-05 1.57019991e-13 0 2.297091915e-14 + 106 8 195.112 -38.71619421 -38.71735037 0.0001445206 1.343075132e-13 0 2.379404544e-14 + 107 8 196.122941 -38.72138402 -38.72316577 0.0002227193616 2.85489362e-13 0 4.774768544e-14 + 108 8 195.112 -35.78562823 -35.78277343 0.0003568504814 6.65860834e-14 0 9.441186814e-15 + 109 8 197.137368 -38.72415456 -38.72661844 0.0003079851201 3.918939865e-13 0 6.447114254e-14 + 110 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 + 111 8 199.176704 -38.72268387 -38.72640441 0.0004650670667 2.244877907e-13 0 3.553190728e-14 + 112 8 200.201625 -38.71856472 -38.72284809 0.0005354208432 1.844670901e-13 0 2.948809455e-14 + 113 8 201.230056 -38.71226903 -38.71708504 0.0006020015331 3.042578378e-13 0 4.616287098e-14 + 114 8 202.262003 -38.70385353 -38.70909826 0.0006555912899 2.114353458e-13 0 3.30261715e-14 + 115 8 203.297472 -38.6933718 -38.69896441 0.0006990762018 1.621202703e-13 0 2.546405108e-14 + 116 8 204.336469 -38.68087354 -38.68669915 0.0007282016213 1.839685501e-13 0 3.132352233e-14 + 117 8 205.379 -38.66640405 -38.67236985 0.0007457250714 1.274178243e-13 0 2.234113095e-14 + 118 8 206.425071 -38.650004 -38.65601166 0.0007509570341 2.288265231e-13 0 4.190715045e-14 + 119 8 205.379 -35.02381607 -35.02683676 0.0003775861065 3.818153199e-14 0 5.666307848e-15 + 120 8 207.474688 -38.63170945 -38.63763952 0.000741258644 1.956750466e-13 0 3.105841655e-14 + 121 8 208.527857 -38.61155212 -38.61729887 0.0007183442751 7.589876321e-14 0 1.094913328e-14 + 122 8 209.584584 -38.58955988 -38.59504202 0.0006852677877 1.976102415e-13 0 3.30515428e-14 + 123 8 210.644875 -38.56575735 -38.57091757 0.0006450276046 1.628772749e-13 0 2.210171475e-14 + 124 8 211.708736 -38.54016648 -38.54483207 0.0005831990126 1.906371348e-13 0 3.083640106e-14 + 125 8 212.776173 -38.51280713 -38.51692278 0.0005144559565 3.187079923e-13 0 4.592854512e-14 + 126 8 213.847192 -38.48369767 -38.48723722 0.0004424438528 1.108271994e-13 0 2.040220522e-14 + 127 8 214.921799 -38.45285549 -38.45580608 0.0003688234489 2.274513701e-13 0 4.115428359e-14 + 128 8 216 -38.42029761 -38.422684 0.0002982991536 1.504694861e-14 0 1.780982414e-15 + 129 8 217.081801 -38.38604116 -38.38786893 0.0002284714773 3.133375452e-13 0 4.567411264e-14 + 130 8 216 -34.18748352 -34.18453509 0.0003685538141 2.635502638e-14 0 3.811836023e-15 + 131 8 218.167208 -38.35010395 -38.35142959 0.0001657049892 1.18571871e-16 0 1.214306433e-17 + 132 8 219.256227 -38.31250492 -38.31340288 0.0001122446456 1.876714858e-13 0 3.222248857e-14 + 133 8 220.348864 -38.27326458 -38.27379064 6.575710914e-05 2.180649825e-13 0 3.784935328e-14 + 134 8 221.445125 -38.23240537 -38.2326318 2.830368336e-05 1.160929916e-13 0 1.85833698e-14 + 135 8 222.545016 -38.18995195 -38.18997547 2.940114937e-06 2.857285147e-13 0 4.723131608e-14 + 136 8 223.648543 -38.14593141 -38.14582587 1.319290492e-05 3.621544273e-16 0 4.683753385e-17 + 137 8 224.755712 -38.1003734 -38.10025273 1.508374451e-05 1.626683138e-13 0 2.680436891e-14 + 138 8 225.866529 -38.0533101 -38.05325723 6.60890989e-06 1.924080109e-13 0 3.366230905e-14 + 139 8 226.981 -38.00477618 -38.00487503 1.235678987e-05 1.400222438e-13 0 2.279426647e-14 + 140 8 228.099131 -37.95480856 -37.95513783 4.115873741e-05 2.244745048e-13 0 4.031670831e-14 + 141 8 226.981 -33.28399314 -33.27865849 0.0006668307338 1.141565645e-14 0 1.643474537e-15 + 142 8 229.220928 -37.90344619 -37.90408137 7.939763328e-05 2.807990075e-13 0 4.438346934e-14 + 143 8 230.346397 -37.85072963 -37.85171281 0.0001228974445 1.619230594e-13 0 2.571091488e-14 + 144 8 231.475544 -37.79670065 -37.79810848 0.0001759781574 1.750757649e-13 0 2.857841278e-14 + 145 8 232.608375 -37.74140175 -37.74324741 0.000230707395 1.43312041e-13 0 2.375992921e-14 + 146 8 233.744896 -37.68487561 -37.68719388 0.0002897834327 7.406111315e-16 0 9.251858539e-17 + 147 8 234.885113 -37.62716461 -37.62994505 0.0003475544611 2.595962725e-13 0 4.882090103e-14 + 148 8 236.029032 -37.5683103 -37.57155158 0.0004051602046 8.309307342e-16 0 7.459310947e-17 + 149 8 237.176659 -37.50835289 -37.51201295 0.0004575071141 4.222263297e-13 0 6.912005676e-14 + 150 8 238.328 -37.44733088 -37.45137883 0.0005059936142 2.733411579e-13 0 4.924937434e-14 + 151 8 239.483061 -37.38528063 -37.38964471 0.0005455097876 1.506036152e-13 0 2.636779683e-14 + 152 8 238.328 -32.32084963 -32.32877917 0.0009911927865 4.885956446e-14 0 6.991452484e-15 + 153 8 240.641848 -37.32223611 -37.32690218 0.0005832588168 3.312758434e-13 0 6.357298947e-14 + 154 8 241.804367 -37.25822867 -37.26310398 0.0006094142827 8.308148362e-16 0 7.401486831e-17 + 155 8 242.970624 -37.19328692 -37.19829938 0.0006265579342 7.359238042e-14 0 1.283290603e-14 + 156 8 244.140625 -37.12743671 -37.13249287 0.000632020557 2.322198063e-16 0 1.619075244e-17 + 157 8 245.314376 -37.06070115 -37.06573351 0.0006290452544 1.340093581e-13 0 2.082419885e-14 + 158 8 246.491883 -36.99310075 -36.99800673 0.0006132478396 4.119155594e-16 0 4.568105153e-17 + 159 8 247.673152 -36.92465358 -36.92936808 0.0005893130693 1.289468222e-13 0 2.224898506e-14 + 160 8 248.858189 -36.8553755 -36.85984394 0.0005585543976 1.083342499e-13 0 1.765948499e-14 + 161 8 250.047 -36.78528048 -36.78941041 0.0005162412665 1.041884825e-13 0 1.704192343e-14 + 162 8 251.239591 -36.71438082 -36.7181241 0.0004679104754 2.26295211e-13 0 4.174380748e-14 + 163 8 250.047 -31.35227688 -31.3503623 0.0002393219777 4.624084742e-14 0 6.150452115e-15 + 164 8 252.435968 -36.64268752 -36.64599517 0.0004134568587 1.612336988e-13 0 2.75404699e-14 + 165 8 253.636137 -36.57021058 -36.57305178 0.0003551496388 1.180567634e-13 0 1.936818761e-14 + 166 8 254.840104 -36.49695934 -36.49930427 0.0002931156678 1.650786987e-13 0 2.876807588e-14 + 167 8 256.047875 -36.42294275 -36.42477099 0.0002285305868 1.275361987e-13 0 2.024595769e-14 + 168 8 257.259456 -36.34816963 -36.34947486 0.0001631537437 1.513742491e-13 0 2.715420481e-14 + 169 8 258.474853 -36.272649 -36.27344512 9.951502312e-05 1.195243849e-13 0 1.870436676e-14 + 170 8 259.694072 -36.19639024 -36.19668091 3.633405258e-05 2.950537608e-13 0 4.53462499e-14 + 171 8 260.917119 -36.1194033 -36.11922297 2.25416718e-05 1.100990463e-13 0 1.673198617e-14 + 172 8 262.144 -36.0416989 -36.04105252 8.07970672e-05 2.107618044e-13 0 3.779326389e-14 + 173 8 263.374721 -35.96328859 -35.96224375 0.0001306043877 5.839797349e-14 0 1.10496103e-14 + 174 8 262.144 -30.36199956 -30.35511573 0.0008604782684 3.12439744e-14 0 3.75771234e-15 + 175 8 264.609288 -35.8841849 -35.88278096 0.0001754928529 1.258558255e-13 0 2.002333484e-14 + 176 8 265.847707 -35.80440142 -35.80269997 0.000212680633 5.682647949e-14 0 9.374156544e-15 + 177 8 267.089984 -35.72395276 -35.72200298 0.0002437218972 7.741983643e-14 0 1.298642906e-14 + 178 8 268.336125 -35.64285463 -35.6407125 0.000267766695 2.595855176e-13 0 4.549023195e-14 + 179 8 269.586136 -35.56112382 -35.55886015 0.0002829589209 1.409509533e-13 0 2.532725187e-14 + 180 8 270.840023 -35.47877811 -35.47646305 0.0002893827026 1.043366151e-13 0 1.878560964e-14 + 181 8 272.097792 -35.39583626 -35.3935225 0.0002892199791 7.630221277e-14 0 1.124563405e-14 + 182 8 273.359449 -35.31231791 -35.31009264 0.0002781583488 1.766782538e-13 0 2.859431442e-14 + 183 8 274.625 -35.22824349 -35.22614866 0.0002618532292 4.0663576e-15 0 3.932039879e-16 + 184 8 275.894451 -35.14363412 -35.1417472 0.0002358646178 8.214421069e-14 0 1.459047004e-14 + 185 8 274.625 -29.34816054 -29.35393013 0.0007211986062 2.573155915e-14 0 4.089738744e-15 + 186 8 277.167808 -35.05851149 -35.05687287 0.0002048274772 4.468390583e-14 0 5.857004696e-15 + 187 8 278.445077 -34.97289774 -34.9715572 0.0001675672747 9.432025607e-14 0 1.522769179e-14 + 188 8 279.726264 -34.88681531 -34.8858121 0.0001254009127 7.372054697e-14 0 1.155441483e-14 + 189 8 281.011375 -34.80028682 -34.799632 8.185205757e-05 7.428948593e-14 0 1.356539302e-14 + 190 8 282.300416 -34.71333492 -34.71307221 3.283856945e-05 1.004635447e-13 0 1.594037402e-14 + 191 8 283.593393 -34.62598216 -34.62612209 1.749146241e-05 2.773475112e-15 0 3.157196726e-16 + 192 8 284.890312 -34.53825083 -34.53878034 6.618866375e-05 1.619142436e-13 0 2.704636283e-14 + 193 8 286.191179 -34.45016284 -34.45107583 0.0001141235692 1.030537559e-13 0 1.812583648e-14 + 194 8 287.496 -34.36173957 -34.36303293 0.0001616698996 1.091917049e-13 0 1.820100783e-14 + 195 8 288.804781 -34.27300174 -34.27464647 0.0002055909728 1.004879353e-13 0 1.809468374e-14 + 196 8 287.496 -28.34926207 -28.35738967 0.001015949982 6.642841406e-15 0 1.146796041e-15 + 197 8 290.117528 -34.1839693 -34.18592693 0.0002447041065 5.580537435e-14 0 9.536497749e-15 + 198 8 291.434247 -34.09466128 -34.09689499 0.000279214058 1.692721671e-12 0 2.226773453e-13 + 199 8 292.754944 -34.00509572 -34.00755617 0.0003075566319 1.11357943e-13 0 1.996673949e-14 + 200 8 294.079625 -33.91528954 -33.91794704 0.0003321872862 7.676312766e-14 0 1.265220567e-14 + 201 8 295.408296 -33.82525848 -33.82804203 0.0003479433511 1.224146508e-14 0 1.710581908e-15 + 202 8 296.740963 -33.735017 -33.73788122 0.0003580272174 7.294290892e-14 0 1.090985664e-14 + 203 8 298.077632 -33.64457823 -33.64736294 0.000348089134 5.212913398e-14 0 8.287641406e-15 + 204 8 299.418309 -33.5539539 -33.55659435 0.0003300557355 9.740501915e-14 0 1.834878459e-14 + 205 8 300.763 -33.46315437 -33.46561093 0.000307070432 4.499944449e-14 0 7.660900271e-15 + 206 8 302.111711 -33.37218852 -33.3743829 0.0002742980741 5.253605873e-14 0 8.979741863e-15 + 207 8 300.763 -27.37709361 -27.37270755 0.0005482576205 1.941101704e-14 0 3.783700752e-15 + 208 8 303.464448 -33.28106382 -33.28297289 0.0002386337709 4.43235777e-14 0 7.361407491e-15 + 209 8 304.821217 -33.18978633 -33.19133336 0.0001933783041 1.219182625e-14 0 1.976898101e-15 + 210 8 306.182024 -33.09836073 -33.09950342 0.0001428362716 5.583168743e-14 0 8.724665232e-15 + 211 8 307.546875 -33.00679035 -33.00751748 9.089067951e-05 2.243238264e-15 0 3.483902981e-16 + 212 8 308.915776 -32.9150773 -32.91533251 3.190139907e-05 4.973143092e-14 0 8.457047996e-15 + 213 8 310.288733 -32.82322249 -32.82301548 2.587626268e-05 7.876852202e-14 0 1.466850549e-14 + 214 8 311.665752 -32.7312258 -32.73053126 8.681789539e-05 7.348174879e-14 0 1.217889721e-14 + 215 8 313.046839 -32.63908619 -32.63790296 0.0001479036405 4.135170418e-14 0 6.246983182e-15 + 216 8 314.432 -32.54680182 -32.54515815 0.0002054590545 2.939126776e-14 0 4.604091631e-15 + 217 8 315.821241 -32.45437026 -32.45227645 0.0002617267139 4.699647974e-14 0 7.590650746e-15 + 218 8 314.432 -26.41801398 -26.40530829 0.001588210993 1.120317703e-14 0 1.039989331e-15 + 219 8 317.214568 -32.36178864 -32.35928901 0.0003124532195 1.831803102e-15 0 2.143106294e-16 + 220 8 318.611987 -32.26905381 -32.26618801 0.000358224854 4.530340944e-14 0 8.23270172e-15 + 221 8 320.013504 -32.17616259 -32.17302023 0.0003927950111 4.347968282e-14 0 6.443144719e-15 + 222 8 321.419125 -32.08311191 -32.07976201 0.0004187375487 4.081132471e-14 0 6.893871844e-15 + 223 8 322.828856 -31.989899 -31.98643212 0.0004333600728 6.470592263e-14 0 1.076823047e-14 + 224 8 324.242703 -31.89652155 -31.89303281 0.000436092276 3.83538756e-14 0 6.161756139e-15 + 225 8 325.660672 -31.80297783 -31.7995724 0.000425678159 4.282142414e-14 0 6.816666485e-15 + 226 8 327.082769 -31.70926678 -31.70606552 0.0004001572862 1.543503072e-14 0 2.614923692e-15 + 227 8 328.509 -31.61538807 -31.61253519 0.0003566105016 4.405389205e-14 0 7.550478832e-15 + 228 8 329.939371 -31.5213421 -31.51893479 0.000300913426 1.212056126e-15 0 1.780913065e-16 + 229 8 328.509 -25.45165291 -25.46097964 0.001165841743 3.272274338e-14 0 5.819369321e-15 + 230 8 331.373888 -31.4271299 -31.4253319 0.0002247504702 6.969009601e-14 0 1.182011006e-14 + 231 8 332.812557 -31.33275313 -31.33169244 0.000132586547 7.287833934e-14 0 1.027688946e-14 + 232 8 334.255384 -31.23821389 -31.23803137 2.281562145e-05 6.877129756e-14 0 1.182600907e-14 + 233 8 335.702375 -31.14351466 -31.14436083 0.0001057717827 3.302536503e-14 0 5.344195644e-15 + 234 8 337.153536 -31.04865812 -31.05068709 0.0002536211893 6.672921539e-14 0 1.15665496e-14 + 235 8 338.608873 -30.95364715 -30.95700452 0.0004196714154 4.776677839e-14 0 7.927383038e-15 + 236 8 340.068392 -30.85848469 -30.86332188 0.0006046481386 2.09019676e-15 0 3.02862612e-16 + 237 8 341.532099 -30.76317378 -30.7696645 0.0008113402599 2.135034288e-14 0 3.364491688e-15 + 238 8 85.184 -6.901835712 -6.89948088 0.0002943539694 1.417365806e-12 0 2.462886403e-13 + 239 8 91.125 -14.48008011 -14.49028692 0.001275850888 1.684520133e-13 0 2.581737275e-14 + 240 8 97.336 -20.59081694 -20.57465163 0.002020664131 1.830533182e-13 0 2.974829911e-14 + 241 8 103.823 -25.38515344 -25.39183412 0.0008350850616 2.41518507e-13 0 3.56738227e-14 + 242 8 106.496424 -10.09503985 -10.10117778 0.0007672411972 5.433696261e-13 0 9.034324215e-14 + 243 8 107.171875 -10.82214571 -10.82503199 0.0003607852592 4.043719918e-13 0 6.985153197e-14 + 244 8 107.850176 -11.534669 -11.53495144 3.530460806e-05 7.4476593e-13 0 1.248253526e-13 + 245 8 108.531333 -12.23282885 -12.23116604 0.000207851517 1.04845651e-12 0 1.736018013e-13 + 246 8 109.215352 -12.91686195 -12.91385694 0.0003756262197 1.095690257e-12 0 1.880944041e-13 + 247 8 109.902239 -13.58702174 -13.58325688 0.0004706071788 6.878521243e-13 0 1.170724397e-13 + 248 8 110.592 -14.24357674 -14.23951689 0.0005074817821 1.186885423e-12 0 1.845040234e-13 + 249 8 111.284641 -14.88680796 -14.88293767 0.0004837857668 7.735456382e-13 0 1.329226081e-13 + 250 8 110.592 -29.13330595 -29.14301897 0.00121412688 1.218478329e-12 0 2.094357391e-13 + 251 8 111.980168 -15.51700513 -15.51365959 0.0004181921955 6.217887643e-13 0 1.072197886e-13 + 252 8 112.678587 -16.13446205 -16.13191396 0.0003185114875 1.107080293e-12 0 1.782810011e-13 + 253 8 113.379904 -16.73947096 -16.7378373 0.0002042071017 6.351708921e-13 0 1.039631344e-13 + 254 8 114.084125 -17.33231638 -17.33167358 8.035048052e-05 9.844303824e-13 0 1.744731385e-13 + 255 8 114.791256 -17.91326913 -17.91364266 4.669183182e-05 8.490066865e-13 0 1.484576351e-13 + 256 8 115.501303 -18.48258098 -18.48381583 0.0001543556629 8.49135938e-13 0 1.468697849e-13 + 257 8 116.214272 -19.04048121 -19.04244391 0.0002453369659 7.979954341e-13 0 1.3554551e-13 + 258 8 116.930169 -19.58717538 -19.58971605 0.0003175834609 7.67999287e-13 0 1.284620558e-13 + 259 8 117.649 -20.12284704 -20.12573781 0.0003613468199 7.803074915e-13 0 1.279763332e-13 + 260 8 118.370771 -20.64766186 -20.6507896 0.0003909669239 6.753310988e-13 0 1.177715333e-13 + 261 8 117.649 -32.00937644 -32.00130598 0.00100880727 1.045019998e-13 0 1.299853258e-14 + 262 8 119.095488 -21.16177332 -21.16497388 0.000400070421 6.020049443e-13 0 1.018039819e-13 + 263 8 119.823157 -21.6653281 -21.66845698 0.0003911102507 8.198167046e-13 0 1.447487963e-13 + 264 8 120.553784 -22.1584702 -22.16144572 0.000371940531 7.369500642e-13 0 1.174627525e-13 + 265 8 121.287375 -22.64134293 -22.64405994 0.0003396264757 4.700369059e-13 0 7.881426993e-14 + 266 8 122.023936 -23.11408953 -23.1164565 0.0002958717182 1.216636413e-12 0 2.038089026e-13 + 267 8 122.763473 -23.57685307 -23.5788357 0.0002478281845 8.281881906e-13 0 1.483431433e-13 + 268 8 123.505992 -24.02977632 -24.0313324 0.0001945105597 7.101454988e-13 0 1.185533153e-13 + 269 8 124.251499 -24.47300146 -24.47411204 0.0001388224558 8.290205905e-13 0 1.465390309e-13 +# Shear.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 270 8 200.201625 -17.79954439 -17.80095971 0.000176915113 34.88392192 34.86621731 0.005760921155 + 271 8 200.201625 -18.68076158 -18.68039145 4.626644439e-05 31.09520632 31.10971303 0.002447103257 + 272 8 200.201625 -18.74938884 -18.74847294 0.0001144872841 30.87202795 30.87108939 0.0007467806483 + 273 8 200.201625 -18.65978879 -18.66050137 8.90722638e-05 31.35431705 31.34839688 0.002512045306 + 274 8 200.201625 -17.72692808 -17.72226746 0.0005825772664 35.48770038 35.4991231 0.003067109613 + 275 8 200.201625 -18.61217014 -18.61280191 7.897068511e-05 31.47509301 31.47627702 0.0006425488625 + 276 8 200.201625 -18.78027773 -18.77926611 0.0001264529875 30.75800104 30.75201265 0.001098732015 + 277 8 200.201625 -18.80138851 -18.80113601 3.156192295e-05 30.71880831 30.70416935 0.002452789243 + 278 8 200.201625 -18.5856254 -18.58622087 7.44336902e-05 31.52727871 31.5380751 0.002221169679 + 279 8 200.201625 -18.78464061 -18.78332932 0.0001639112254 30.68607759 30.68923945 0.0007914863831 + 280 8 200.201625 -18.40295688 -18.40404938 0.0001365626706 32.51932735 32.52382115 0.002496662678 + 281 8 200.201625 -18.74587559 -18.74540916 5.830414684e-05 30.93167422 30.92452189 0.001621910447 + 282 8 200.201625 -18.73539361 -18.73534983 5.472757759e-06 30.9867541 30.97910612 0.002036657533 + 283 8 200.201625 -18.81313312 -18.8134127 3.494746608e-05 30.67711351 30.65993833 0.002308328646 + 284 8 200.201625 -18.41679447 -18.41797991 0.0001481795325 32.38864518 32.38768122 0.001261065617 + 285 8 200.201625 -18.53325479 -18.53413003 0.0001094048379 31.87280395 31.87155042 0.001434499209 + 286 8 200.201625 -18.66852187 -18.66826987 3.149967822e-05 31.15535646 31.16861455 0.002309352669 + 287 8 200.201625 -18.60524268 -18.60668646 0.0001804724516 31.62410431 31.62081008 0.002745876033 + 288 8 200.201625 -18.78955751 -18.78856529 0.0001240274343 30.72922886 30.72095906 0.001561719335 + 289 8 200.201625 -18.75256705 -18.75078927 0.0002222229091 30.74062521 30.76438387 0.003433795615 + 290 8 200.201625 -17.70195184 -17.6965478 0.0006755048327 35.59771921 35.60991003 0.003181735236 + 291 8 200.201625 -18.80802362 -18.80734294 8.508522607e-05 30.67561038 30.66240229 0.002364086577 + 292 8 200.201625 -18.44225194 -18.44403239 0.0002225561903 32.20976946 32.21047876 0.001109881285 + 293 8 200.201625 -18.75664883 -18.75459744 0.0002564236711 30.71930642 30.74413719 0.003535612215 + 294 8 200.201625 -18.79679278 -18.79627044 6.52925118e-05 30.72108953 30.70910318 0.0022168548 + 295 8 200.201625 -18.60266398 -18.60324612 7.276771777e-05 31.52006156 31.52149145 0.0006652129252 + 296 8 200.201625 -18.77884159 -18.77797969 0.0001077370506 30.77905199 30.77105182 0.001534801424 + 297 8 200.201625 -17.98640495 -17.98503897 0.0001707474355 34.35603849 34.36653327 0.003114370521 + 298 8 200.201625 -18.36958616 -18.37037378 9.8452521e-05 32.4379119 32.44728299 0.004220197503 + 299 8 200.201625 -17.92536303 -17.92840077 0.0003797171932 34.41509167 34.39992976 0.004446180642 + 300 8 200.201625 -18.70952275 -18.70860148 0.0001151585192 30.94980978 30.96851628 0.002879951919 + 301 8 200.201625 -18.6195553 -18.62007006 6.434470316e-05 31.43745035 31.4396675 0.0007547269467 + 302 8 200.201625 -18.79223938 -18.79181491 5.305835454e-05 30.7486436 30.73621055 0.00227626908 + 303 8 200.201625 -17.47590856 -17.46686581 0.001130343197 36.56541834 36.57228469 0.001932600866 + 304 8 200.201625 -18.31197587 -18.31273123 9.442046852e-05 32.92635489 32.93362227 0.002898182325 + 305 8 200.201625 -18.68732932 -18.68749049 2.014571255e-05 31.20886492 31.20308311 0.00214888223 + 306 8 200.201625 -18.78299059 -18.78234842 8.027097149e-05 30.76548814 30.75647741 0.001744222541 + 307 8 200.201625 -18.61077187 -18.61129142 6.494423607e-05 31.5460438 31.54266348 0.001737612295 + 308 8 200.201625 -18.52822553 -18.52820447 2.63202022e-06 31.74136199 31.75743244 0.004001092035 + 309 8 200.201625 -18.77622489 -18.77505826 0.0001458289447 30.73240011 30.73398918 0.0004943675709 + 310 8 200.201625 -18.57592419 -18.57500616 0.0001147532041 31.51581042 31.53640779 0.004463686967 + 311 8 200.201625 -18.54980192 -18.55015461 4.408608044e-05 31.66083322 31.67509141 0.003341397062 + 312 8 200.201625 -18.37285489 -18.37420108 0.0001682741564 32.66498156 32.67186311 0.002981840088 + 313 8 200.201625 -18.71829784 -18.7179035 4.929295049e-05 31.02171737 31.01949294 0.0008150232528 + 314 8 200.201625 -18.58598652 -18.58658856 7.525483205e-05 31.60259278 31.60336662 0.0007191782616 + 315 8 200.201625 -18.77830156 -18.77718203 0.0001399412743 30.71530178 30.71814784 0.000749065814 + 316 8 200.201625 -18.75426908 -18.75225185 0.0002521536998 30.73100138 30.75561682 0.003504839726 + 317 8 200.201625 -18.77599923 -18.77487112 0.000141013429 30.7608076 30.75754523 0.0006430605668 + 318 8 200.201625 -18.7174896 -18.71489311 0.0003245610209 30.87365942 30.90256808 0.004368900676 + 319 8 200.201625 -18.70590103 -18.70510716 9.923381201e-05 30.98464791 30.99982205 0.002532506726 + 320 8 200.201625 -18.81298916 -18.81319946 2.628715024e-05 30.67962298 30.662448 0.002250166376 + 321 8 200.201625 -18.71899473 -18.72005006 0.0001319158879 31.10757979 31.09704221 0.002918991193 + 322 8 200.201625 -18.79433485 -18.79330401 0.0001288555025 30.68170677 30.67688332 0.000781765055 + 323 8 200.201625 -18.52653855 -18.52778204 0.000155436745 31.95729684 31.95690629 0.002347838966 + 324 8 200.201625 -18.66944435 -18.67017106 9.083847185e-05 31.31427008 31.30774889 0.00257543233 + 325 8 200.201625 -18.31363832 -18.31454982 0.0001139374444 32.68178062 32.68887063 0.004271864548 + 326 8 200.201625 -18.2513159 -18.25209125 9.691870135e-05 33.18599922 33.19261114 0.002641208237 + 327 8 200.201625 -18.26043223 -18.26131527 0.0001103799595 33.14784778 33.15470979 0.002717676319 + 328 8 200.201625 -18.23514519 -18.23576264 7.718160291e-05 33.27151073 33.28122576 0.003282380077 + 329 8 200.201625 -18.57756137 -18.57834149 9.751462257e-05 31.5787859 31.58679659 0.001724701459 + 330 8 200.201625 -18.08145847 -18.08078438 8.426136605e-05 33.9488133 33.96153029 0.003638381627 + 331 8 200.201625 -18.15407624 -18.1541524 9.520588764e-06 33.62574468 33.63615606 0.003303301212 + 332 8 200.201625 -18.80853667 -18.80812943 5.090530131e-05 30.67622126 30.66226658 0.002444640193 + 333 8 200.201625 -18.45813941 -18.45862654 6.089153727e-05 32.05533137 32.06781818 0.003926398951 + 334 8 200.201625 -18.7327459 -18.7335534 0.0001009373727 31.04647226 31.03524619 0.002884971121 + 335 8 200.201625 -18.75489767 -18.7539424 0.0001194089814 30.82351567 30.82626173 0.0007344469363 + 336 8 200.201625 -18.53029806 -18.53130782 0.0001262203137 31.93084323 31.93006002 0.002217395078 + 337 8 200.201625 -18.74429929 -18.7439547 4.30735424e-05 30.93584948 30.92891554 0.001577116922 + 338 8 200.201625 -18.76452092 -18.76303401 0.0001858631847 30.70116071 30.72149267 0.003193359654 + 339 8 200.201625 -18.43491047 -18.4360942 0.0001479661284 32.30956314 32.30814542 0.001044133898 + 340 8 200.201625 -18.78458698 -18.78367204 0.0001143670595 30.75794793 30.74912507 0.001690256968 + 341 8 200.201625 -18.79323575 -18.79244275 9.912474092e-05 30.71794329 30.70862765 0.001760859583 + 342 8 200.201625 -18.29483745 -18.29577447 0.0001171269119 32.96305848 32.96461268 0.001653531158 + 343 8 200.201625 -18.73902177 -18.73895195 8.727239064e-06 30.96922089 30.96153909 0.002002503982 + 344 8 200.201625 -18.69099077 -18.6904893 6.268354199e-05 31.04773461 31.06287081 0.00252799448 + 345 8 200.201625 -18.34029214 -18.34245514 0.0002703754393 32.68333641 32.68013891 0.001627979422 + 346 8 200.201625 -18.81255795 -18.81259133 4.172801752e-06 30.675172 30.65860384 0.002514591541 + 347 8 200.201625 -18.78364316 -18.78237822 0.0001581180519 30.68636979 30.6903958 0.0009554379607 + 348 8 200.201625 -18.63757028 -18.63785271 3.53031735e-05 31.38556526 31.38434601 0.0008431282725 + 349 8 200.201625 -17.97052253 -17.96935603 0.0001458124142 34.4123049 34.41867543 0.002258376675 + 350 8 200.201625 -18.21463341 -18.21701939 0.0002982480756 33.23747706 33.23095042 0.002407459434 + 351 8 200.201625 -18.80041007 -18.79944176 0.000121038979 30.68136001 30.6722835 0.001675789767 + 352 8 200.201625 -17.79600238 -17.79759717 0.0001993487849 34.90443513 34.88650965 0.005746806245 + 353 8 200.201625 -18.75194436 -18.75020027 0.0002180110801 30.74920556 30.77170688 0.003339095222 + 354 8 200.201625 -18.74666558 -18.74299885 0.0004583411904 30.72395942 30.75814585 0.004386661475 + 355 8 200.201625 -18.66501425 -18.66399993 0.0001267895589 31.12930746 31.15107427 0.003741588753 + 356 8 200.201625 -18.81351887 -18.81376554 3.083326116e-05 30.67603367 30.65881666 0.002260619421 + 357 8 200.201625 -18.69529183 -18.69316334 0.0002660614522 30.97500182 31.00233788 0.004392321543 + 358 8 200.201625 -17.63875263 -17.6399728 0.0001525207377 35.56904278 35.54302363 0.007125930807 + 359 8 200.201625 -18.79269619 -18.79301852 4.029154625e-05 30.77234704 30.75699261 0.002668800244 + 360 8 200.201625 -17.83086095 -17.82732118 0.0004424714815 35.04151126 35.05515663 0.003563266083 + 361 8 200.201625 -18.8074269 -18.80699389 5.412664912e-05 30.67785343 30.66435337 0.002397939472 + 362 8 200.201625 -18.47348242 -18.47479948 0.0001646327716 32.01820922 32.02656356 0.002647879856 + 363 8 200.201625 -18.7758473 -18.77478411 0.0001328982725 30.75255479 30.75076917 0.0006944183082 + 364 8 200.201625 -18.76068326 -18.76082939 1.826577931e-05 30.89848404 30.8870055 0.002501161988 + 365 8 200.201625 -18.6770394 -18.67696621 9.148561358e-06 31.14740341 31.15491253 0.001623934934 + 366 8 200.201625 -18.49525424 -18.49616665 0.0001140515118 32.02891359 32.02831481 0.00108670123 + 367 8 200.201625 -18.68537931 -18.68542851 6.149546758e-06 31.20313486 31.19821303 0.001652844457 + 368 8 200.201625 -18.72389164 -18.72335907 6.657101322e-05 30.96769258 30.97010729 0.0007597449621 + 369 8 200.201625 -18.76547857 -18.76448698 0.0001239487787 30.77625328 30.77889664 0.0006980442867 + 370 8 200.201625 -18.71254965 -18.71230841 3.015484135e-05 31.0531035 31.05039833 0.001232629566 + 371 8 200.201625 -18.40980673 -18.41091728 0.0001388192173 32.48148831 32.48491841 0.00225172866 + 372 8 200.201625 -18.75777703 -18.75682973 0.0001184125891 30.8105777 30.81325815 0.0007216388843 + 373 8 200.201625 -17.94345041 -17.94657606 0.0003907067761 34.35546783 34.34024531 0.004182792899 + 374 8 200.201625 -18.70184983 -18.70156293 3.586257506e-05 31.10073101 31.09822538 0.0009530575527 + 375 8 200.201625 -18.53934761 -18.54065233 0.0001630901713 31.90335932 31.90258588 0.002423717805 + 376 8 200.201625 -17.76233735 -17.75809166 0.0005307116407 35.33489709 35.34678274 0.003182566418 + 377 8 200.201625 -18.46677564 -18.46796327 0.0001484537976 32.20931966 32.20974735 0.002029494555 + 378 8 200.201625 -18.54690116 -18.54770762 0.0001008079146 31.84060061 31.83919545 0.001958858558 + 379 8 200.201625 -18.68155242 -18.68245573 0.0001129132894 31.27132437 31.26362036 0.002793585301 + 380 8 200.201625 -18.70249912 -18.70232185 2.215854337e-05 31.12059641 31.11596503 0.001723387265 + 381 8 200.201625 -18.69562826 -18.6952961 4.151976726e-05 31.06759592 31.07498893 0.001532801665 + 382 8 200.201625 -18.70337885 -18.70410237 9.043952767e-05 31.17407896 31.16503451 0.002821585487 + 383 8 200.201625 -17.64664537 -17.64876551 0.0002650170798 35.60146322 35.57471684 0.006535883887 + 384 8 200.201625 -18.26691254 -18.26877384 0.0002326622844 32.90634224 32.90861979 0.003468298151 + 385 8 200.201625 -18.44072536 -18.44239522 0.0002087330227 32.21688927 32.21770238 0.001126015056 + 386 8 200.201625 -18.49163523 -18.49310999 0.0001843451572 32.13400311 32.13635013 0.002476511279 + 387 8 200.201625 -17.73086497 -17.73330976 0.0003055982789 35.24732764 35.2240878 0.005827130173 + 388 8 200.201625 -18.72276728 -18.72240731 4.499675197e-05 31.02677379 31.02175449 0.001648747273 + 389 8 200.201625 -18.43358246 -18.43545377 0.0002339140242 32.25216889 32.25222723 0.0010539498 + 390 8 200.201625 -18.13657545 -18.13656392 1.440831884e-06 33.70748386 33.71950341 0.003572657475 + 391 8 200.201625 -18.25491952 -18.25564709 9.094686803e-05 33.18657111 33.19650807 0.003354190077 + 392 8 200.201625 -17.83402976 -17.83556042 0.0001913319313 34.74176443 34.72589843 0.005420812087 + 393 8 200.201625 -18.76969957 -18.76968583 1.717482859e-06 30.86010679 30.84783219 0.002399456862 + 394 8 200.201625 -18.79759899 -18.79665676 0.0001177785858 30.68145294 30.67419428 0.001295298888 + 395 8 200.201625 -18.31478519 -18.31590836 0.0001403964241 32.88224062 32.88449413 0.001797667693 + 396 8 200.201625 -18.77477295 -18.77376553 0.0001259275364 30.72873798 30.73213531 0.0008418057869 + 397 8 200.201625 -18.52595629 -18.52700698 0.0001313367711 31.89580247 31.89467197 0.001245611051 + 398 8 200.201625 -18.80447375 -18.80405955 5.17745022e-05 30.69191849 30.67859201 0.002377828603 + 399 8 200.201625 -18.62999655 -18.63022467 2.851545703e-05 31.39394414 31.39604338 0.0007263863262 + 400 8 200.201625 -18.56453123 -18.56593522 0.0001754992262 31.80626544 31.80522202 0.002642694531 + 401 8 200.201625 -18.75582677 -18.7540651 0.0002202092376 30.72710742 30.75059105 0.003424930599 + 402 8 200.201625 -18.60624941 -18.60657675 4.091773604e-05 31.44006087 31.45079872 0.002045877925 + 403 8 200.201625 -18.79645013 -18.79516598 0.0001605191395 30.68129478 30.67537097 0.001040120052 + 404 8 200.201625 -18.31545964 -18.31625635 9.958850004e-05 32.92082555 32.92969527 0.0032596317 + 405 8 200.201625 -18.62071963 -18.62218809 0.0001835577094 31.55399313 31.54975296 0.002785957426 + 406 8 200.201625 -17.740374 -17.74190222 0.0001910269573 35.14353439 35.12280232 0.006172156784 + 407 8 200.201625 -18.5770638 -18.5778669 0.0001003876625 31.67568707 31.67345633 0.001237569484 + 408 8 200.201625 -18.75612602 -18.75505313 0.0001341109218 30.75911125 30.77433295 0.002625667871 + 409 8 200.201625 -18.33781656 -18.33870261 0.0001107564089 32.78261556 32.78524675 0.001850685978 + 410 8 200.201625 -18.74285809 -18.74145732 0.0001750959831 30.79625751 30.81679883 0.003147015019 + 411 8 200.201625 -18.66867216 -18.66922438 6.902760765e-05 31.29674426 31.29091084 0.002092602438 + 412 8 200.201625 -18.7931857 -18.79326129 9.448726949e-06 30.76150407 30.74660231 0.002453415035 + 413 8 200.201625 -18.18300671 -18.18331241 3.821301203e-05 33.48973541 33.49774409 0.002840424247 + 414 8 200.201625 -18.42086841 -18.42218258 0.0001642709621 32.37830513 32.37742266 0.001422952417 + 415 8 200.201625 -17.61831133 -17.6117973 0.0008142539849 35.95433169 35.96382909 0.002613304692 + 416 8 200.201625 -18.76249937 -18.76227085 2.856452851e-05 30.87958554 30.86930477 0.002255063308 + 417 8 200.201625 -18.72777512 -18.7265579 0.0001521527178 30.87029593 30.8891889 0.002961284223 + 418 8 200.201625 -18.76967342 -18.7685133 0.0001450154882 30.72781352 30.73653279 0.001758966042 + 419 8 200.201625 -18.37431441 -18.37588222 0.0001959761706 32.44159004 32.44792064 0.003256579985 + 420 8 200.201625 -18.74219128 -18.74186806 4.040192329e-05 30.95344525 30.94582142 0.001756884584 + 421 8 200.201625 -18.61085724 -18.60947674 0.0001725624551 31.35392491 31.37718999 0.004620776912 + 422 8 200.201625 -18.37728805 -18.37862569 0.0001672055 32.63109462 32.63570634 0.002471838786 + 423 8 200.201625 -18.72978846 -18.72939625 4.902640504e-05 30.94819774 30.94902395 0.0006225426583 + 424 8 200.201625 -18.77260185 -18.77139949 0.000150294614 30.73698128 30.74113259 0.0009645729902 + 425 8 200.201625 -18.71745452 -18.71713735 3.964611019e-05 31.03100558 31.02825046 0.001221825258 + 426 8 200.201625 -18.65409356 -18.65442505 4.143574234e-05 31.3255419 31.32262916 0.001240647133 + 427 8 200.201625 -18.18766623 -18.18875211 0.0001357354901 33.22032871 33.22208863 0.004519637831 + 428 8 200.201625 -18.78866065 -18.78745411 0.0001508178512 30.7026131 30.69908838 0.0005323542425 + 429 8 200.201625 -18.55795807 -18.55912984 0.000146470798 31.81703367 31.81551763 0.002413451288 + 430 8 200.201625 -18.76395167 -18.76334394 7.596686836e-05 30.84823826 30.84069904 0.001713765372 + 431 8 200.201625 -18.71547865 -18.71479286 8.572344034e-05 30.95017569 30.96317402 0.002319558572 + 432 8 200.201625 -17.93308038 -17.93603642 0.0003695048043 34.4219965 34.40578313 0.004009428291 + 433 8 200.201625 -18.62202189 -18.6206866 0.0001669111193 31.30562747 31.3290308 0.004520857686 + 434 8 200.201625 -17.92875099 -17.93081234 0.0002576683075 34.34752345 34.33552317 0.00466386042 + 435 8 200.201625 -17.45385146 -17.44432291 0.001191068575 36.6595168 36.6652175 0.001714690056 + 436 8 200.201625 -18.79724774 -18.79630926 0.0001173095764 30.69089849 30.68254484 0.001530359115 + 437 8 200.201625 -17.92221543 -17.92317595 0.0001200649775 34.35200686 34.34133084 0.004744458093 + 438 8 200.201625 -18.66362152 -18.66436098 9.243241733e-05 31.33903703 31.33285431 0.002547048951 + 439 8 200.201625 -17.60989554 -17.61169923 0.0002254617701 35.71413183 35.68593966 0.007248994134 + 440 8 200.201625 -18.8134222 -18.81370198 3.497290191e-05 30.67562167 30.65843981 0.002318094941 + 441 8 200.201625 -18.74309946 -18.73813685 0.0006203259656 30.72157161 30.75983264 0.00557612112 + 442 8 200.201625 -18.38106717 -18.38322679 0.0002699527546 32.44939288 32.45126966 0.001817990222 + 443 8 200.201625 -18.80611156 -18.80577552 4.200468159e-05 30.6904174 30.67625814 0.002456573122 + 444 8 200.201625 -18.47425953 -18.47475705 6.219035678e-05 31.98276076 31.9959509 0.003941874653 + 445 8 200.201625 -18.71085858 -18.71052377 4.185122915e-05 31.04249032 31.04241522 0.0007618083861 + 446 8 200.201625 -17.3521563 -17.35153546 7.760532385e-05 36.76480332 36.72274189 0.01015716847 + 447 8 200.201625 -17.72109301 -17.71632772 0.0005956606984 35.50747347 35.51660537 0.0026584278 + 448 8 200.201625 -18.69713391 -18.69683378 3.751564745e-05 31.11239384 31.11155255 0.0009589392734 + 449 8 200.201625 -18.42155658 -18.42340297 0.0002307985045 32.30747188 32.30718188 0.001070824945 + 450 8 200.201625 -18.61201937 -18.61323076 0.0001514235378 31.58569915 31.58190786 0.002689074569 + 451 8 200.201625 -18.714878 -18.71558931 8.89137831e-05 31.1260243 31.11625616 0.002866127968 + 452 8 200.201625 -18.74778619 -18.74566427 0.0002652405904 30.74947455 30.77627348 0.003594202072 + 453 8 200.201625 -17.57782429 -17.57042347 0.0009251019678 36.1294696 36.13867277 0.002509050165 + 454 8 200.201625 -18.66825538 -18.66823293 2.80686583e-06 31.19063576 31.19775228 0.001526586196 + 455 8 200.201625 -18.8134918 -18.81366876 2.211940224e-05 30.67300364 30.65598116 0.002472874028 + 456 8 200.201625 -18.74095323 -18.73739316 0.0004450083915 30.74941324 30.78324651 0.004655495843 + 457 8 200.201625 -18.47557041 -18.47688547 0.0001643829714 32.18699223 32.18833376 0.002250299643 + 458 8 200.201625 -18.31039096 -18.31133234 0.0001176724933 32.93959052 32.94791811 0.003124531006 + 459 8 200.201625 -18.69360684 -18.69356093 5.738878627e-06 31.14247275 31.13966747 0.001348302928 + 460 8 200.201625 -18.09727389 -18.09696924 3.808082702e-05 33.87322215 33.88370274 0.003236346776 + 461 8 200.201625 -18.14203008 -18.14205241 2.790852985e-06 33.66744766 33.67527792 0.002733525264 + 462 8 200.201625 -18.66322865 -18.66331038 1.021686237e-05 31.25038005 31.25161481 0.0007462895172 + 463 8 200.201625 -18.77359778 -18.77240477 0.000149125756 30.73663696 30.7398245 0.0008014435848 + 464 8 200.201625 -18.7554998 -18.75472104 9.734471354e-05 30.84904183 30.84696879 0.0008702790656 + 465 8 200.201625 -18.77406196 -18.77330066 9.516282645e-05 30.7764976 30.77192711 0.001088423966 + 466 8 200.201625 -18.52191235 -18.52332792 0.0001769460722 31.99275519 31.99320205 0.002528864568 + 467 8 200.201625 -18.75938598 -18.75823395 0.0001440039523 30.78550658 30.79218216 0.001403082156 + 468 8 200.201625 -18.59193193 -18.59256889 7.962056639e-05 31.62309495 31.62072561 0.001774618095 + 469 8 200.201625 -18.12823387 -18.12807892 1.936912757e-05 33.7419929 33.75360766 0.003481042386 + 470 8 200.201625 -18.78962933 -18.7890744 6.936638014e-05 30.74108879 30.73091038 0.001934614057 + 471 8 200.201625 -17.9919042 -17.99072331 0.0001476114107 34.32048921 34.32753031 0.002409959926 + 472 8 200.201625 -18.40403824 -18.40559989 0.0001952068453 32.3089189 32.31644775 0.003290589284 + 473 8 200.201625 -18.77213391 -18.77092381 0.0001512625402 30.70880421 30.71933479 0.002026824734 + 474 8 200.201625 -18.59652399 -18.59697853 5.68170892e-05 31.60076628 31.59859157 0.001720135979 + 475 8 200.201625 -18.60977678 -18.61112908 0.0001690372069 31.60385089 31.60040455 0.002751947832 + 476 8 200.201625 -18.78414329 -18.78348666 8.207900753e-05 30.76857704 30.75864715 0.001918897793 + 477 8 200.201625 -18.69366492 -18.69215046 0.0001893069817 30.99578715 31.01998569 0.003872999991 + 478 8 200.201625 -18.60123694 -18.60188327 8.07914408e-05 31.5197932 31.52162549 0.0007921866054 + 479 8 200.201625 -18.63363436 -18.63412583 6.143323802e-05 31.3853032 31.38613995 0.0006733087778 + 480 8 200.201625 -18.69219191 -18.69193839 3.169011405e-05 31.07358265 31.08264053 0.001784821844 + 481 8 200.201625 -18.76849997 -18.7673997 0.0001375342647 30.73976501 30.74699922 0.001520841214 + 482 8 200.201625 -18.51035174 -18.51116877 0.000102128425 31.98055023 31.97965362 0.001493116885 + 483 8 200.201625 -18.79992617 -18.79963279 3.667233285e-05 30.71641874 30.70287664 0.002396037448 + 484 8 200.201625 -18.77412322 -18.77306827 0.0001318683216 30.7054258 30.71441656 0.001796968619 + 485 8 200.201625 -18.67170014 -18.67290321 0.0001503835623 31.32346021 31.31621145 0.002874898344 + 486 8 200.201625 -18.33981086 -18.34089468 0.0001354780194 32.80181238 32.80806727 0.002749384375 + 487 8 200.201625 -18.69587076 -18.69579446 9.537828087e-06 31.08822375 31.09139 0.0008237928491 + 488 8 200.201625 -18.69993795 -18.69940455 6.667441678e-05 31.00408098 31.0199515 0.002610304795 + 489 8 200.201625 -18.75987585 -18.75849803 0.0001722279231 30.73458859 30.75196603 0.002879275746 + 490 8 200.201625 -18.77008898 -18.76880081 0.0001610211199 30.70222403 30.7164453 0.002511492711 + 491 8 200.201625 -18.74667034 -18.74710089 5.38185751e-05 30.96813948 30.95694666 0.002665692788 + 492 8 200.201625 -18.04443347 -18.04622779 0.0002242902171 33.84851217 33.84238403 0.00393053614 + 493 8 200.201625 -18.59994623 -18.59824479 0.0002126802916 31.39714884 31.42118793 0.004895351249 + 494 8 200.201625 -18.61348121 -18.61162092 0.0002325362571 31.33291369 31.35803781 0.004985389282 + 495 8 200.201625 -17.93235168 -17.93512657 0.0003468614399 34.37634154 34.36216856 0.004412901342 + 496 8 200.201625 -18.80096178 -18.80088715 9.328915545e-06 30.71653296 30.7021325 0.002464900209 + 497 8 200.201625 -18.74579914 -18.74494871 0.0001063041599 30.87108658 30.87294665 0.0007017273145 + 498 8 200.201625 -18.14683945 -18.14948465 0.0003306503771 33.51993493 33.51124268 0.002748961287 + 499 8 200.201625 -18.07948346 -18.07909181 4.895616792e-05 33.93017518 33.93544574 0.002109464643 + 500 8 200.201625 -18.47142281 -18.47261644 0.0001492043272 32.01833551 32.02783639 0.003010256805 + 501 8 200.201625 -18.74740266 -18.74665822 9.305471219e-05 30.88729451 30.88500626 0.0006696054749 + 502 8 200.201625 -18.6713021 -18.67136397 7.733360407e-06 31.22622318 31.22549918 0.0006432302292 + 503 8 200.201625 -17.41248566 -17.41289033 5.058390776e-05 36.54793565 36.50971105 0.009116610158 + 504 8 200.201625 -17.77942308 -17.78141256 0.0002486851821 34.99223371 34.97286649 0.005779847813 + 505 8 200.201625 -18.74276447 -18.74217395 7.381548941e-05 30.88751775 30.88860356 0.0006077832271 + 506 8 200.201625 -18.77095531 -18.76987679 0.0001348152846 30.71806982 30.72750335 0.001872888945 + 507 8 200.201625 -18.42262563 -18.42438577 0.0002200172824 32.29096737 32.29186889 0.001171733748 + 508 8 200.201625 -18.57020237 -18.5710242 0.0001027281728 31.73500595 31.73288257 0.002009413293 + 509 8 200.201625 -18.80851496 -18.83346821 0.003119156533 30.69904171 30.41547528 0.03481471154 + 510 8 200.201625 -18.66303629 -18.66312623 1.124202897e-05 31.28331426 31.28094749 0.001408922546 + 511 8 200.201625 -18.73586864 -18.73537963 6.112645917e-05 30.94585467 30.94272399 0.0008868661595 + 512 8 200.201625 -18.44579724 -18.44703354 0.000154537647 32.23898351 32.2377014 0.001025828566 + 513 8 200.201625 -18.78324413 -18.78257673 8.342530512e-05 30.76943556 30.75973747 0.001851303983 + 514 8 200.201625 -18.61628024 -18.61757155 0.0001614140232 31.5739809 31.57012038 0.00277338857 + 515 8 200.201625 -17.82838004 -17.8248249 0.0004443926775 35.05192806 35.06541425 0.003536276176 + 516 8 200.201625 -18.78390338 -18.78290949 0.0001242358819 30.71517291 30.71300403 0.000348755437 + 517 8 200.201625 -18.68237102 -18.68225296 1.475745928e-05 31.12096639 31.12926123 0.001692351159 + 518 8 200.201625 -18.46363582 -18.46229665 0.0001673960973 31.98950613 32.00833127 0.005584710809 + 519 8 200.201625 -18.25439017 -18.2553917 0.0001251917558 33.14806339 33.15041853 0.001707107962 + 520 8 200.201625 -18.73234643 -18.73163332 8.913865189e-05 30.88192913 30.8935044 0.002150373218 + 521 8 200.201625 -18.8081615 -18.80788792 3.419707655e-05 30.68706523 30.67197783 0.002510018851 + 522 8 200.201625 -18.72556555 -18.72603215 5.832490547e-05 31.06013227 31.05060159 0.00261846393 + 523 8 200.201625 -18.79259559 -18.79275448 1.98609865e-05 30.76647025 30.75134868 0.002496237774 + 524 8 200.201625 -18.5289464 -18.53031454 0.0001710178182 31.95292327 31.95264196 0.002441628976 + 525 8 200.201625 -18.65980323 -18.66074621 0.0001178721424 31.37324391 31.36687035 0.002810455959 + 526 8 200.201625 -18.5215376 -18.52078574 9.398236696e-05 31.75043024 31.76963682 0.004866079873 + 527 8 200.201625 -18.66187741 -18.66222276 4.316929315e-05 31.33189004 31.3266515 0.002259557025 + 528 8 200.201625 -17.94571458 -17.94740908 0.0002118119704 34.27158064 34.26095217 0.004487335452 + 529 8 200.201625 -18.7486829 -18.7476613 0.0001277000983 30.82165886 30.83084335 0.001806196104 + 530 8 200.201625 -17.73249464 -17.72800147 0.0005616461594 35.45789789 35.46700802 0.002662276027 + 531 8 200.201625 -18.48602587 -18.48743544 0.0001761961372 32.02743812 32.02832722 0.000993333883 + 532 8 200.201625 -18.73297286 -18.73260237 4.631183893e-05 30.9785086 30.97323669 0.001599961274 + 533 8 200.201625 -18.41914616 -18.42087555 0.0002161738181 32.32884161 32.3279602 0.001158146763 + 534 8 200.201625 -18.77117426 -18.76983836 0.0001669880979 30.71092922 30.72213262 0.002123061605 + 535 8 200.201625 -17.89492431 -17.89784223 0.0003647396567 34.55219705 34.53563681 0.004594334417 + 536 8 200.201625 -18.68129041 -18.68139514 1.309087758e-05 31.15338529 31.15627195 0.0008401921874 + 537 8 200.201625 -18.80161506 -18.80064764 0.0001209273464 30.67800194 30.66856199 0.001740473334 + 538 8 200.201625 -18.74714682 -18.74504884 0.0002622475186 30.75280899 30.77938269 0.003613915527 + 539 8 200.201625 -18.6588256 -18.66005422 0.0001535771746 31.37879397 31.37212149 0.002859470745 + 540 8 200.201625 -18.77384814 -18.77340211 5.57541103e-05 30.81376289 30.80416434 0.00185058658 + 541 8 200.201625 -18.55198949 -18.55295657 0.0001208848679 31.74853907 31.74906423 0.0006991450759 + 542 8 200.201625 -18.40868551 -18.41070213 0.0002520779015 32.34351031 32.34452344 0.001253230735 + 543 8 200.201625 -17.89105278 -17.88856291 0.0003112343255 34.77395146 34.78534974 0.003213921064 + 544 8 200.201625 -18.59353194 -18.59477836 0.0001558029226 31.67591537 31.67341166 0.002706054455 + 545 8 200.201625 -18.01982052 -18.02137446 0.0001942424085 33.95076391 33.94393986 0.004020548947 + 546 8 200.201625 -18.73128048 -18.7307373 6.789711083e-05 30.90579105 30.91299611 0.001541465474 + 547 8 200.201625 -18.09034744 -18.09027425 9.148505018e-06 33.88352556 33.88885464 0.002146622301 + 548 8 200.201625 -18.79468573 -18.79335343 0.0001665371328 30.68033686 30.67599676 0.0007105844824 + 549 8 200.201625 -18.6309523 -18.63120248 3.127189757e-05 31.32827629 31.33966545 0.002078978611 + 550 8 200.201625 -18.67857237 -18.6784368 1.694665088e-05 31.17786252 31.17929812 0.0005261398178 + 551 8 200.201625 -18.7538337 -18.75114728 0.0003358027026 30.70976032 30.73982493 0.003800838841 + 552 8 200.201625 -18.70528989 -18.70583195 6.775739416e-05 31.1526576 31.14421208 0.002607448897 + 553 8 200.201625 -18.75624483 -18.75681641 7.144805245e-05 30.93468768 30.921787 0.002817739378 + 554 8 200.201625 -18.80694109 -18.80684013 1.262058026e-05 30.69448807 30.67910581 0.002514695236 + 555 8 200.201625 -18.48315844 -18.4840621 0.0001129569993 32.11044768 32.10984834 0.001623113558 + 556 8 200.201625 -18.63561829 -18.63592691 3.857786474e-05 31.40594537 31.4037294 0.001142303294 + 557 8 200.201625 -18.76428693 -18.76452336 2.95541939e-05 30.88228888 30.87041301 0.002510826122 + 558 8 200.201625 -18.62523317 -18.62526181 3.579470356e-06 31.33662697 31.35115512 0.002710005311 + 559 8 200.201625 -18.72208151 -18.72123383 0.0001059605364 30.93542552 30.9458618 0.001985332267 + 560 8 200.201625 -18.76205909 -18.76046279 0.0001995379318 30.7033997 30.72575808 0.003353976932 + 561 8 200.201625 -18.73243094 -18.732629 2.475799109e-05 31.02728631 31.01773725 0.002549773476 + 562 8 200.201625 -18.37488061 -18.37603134 0.0001438409796 32.65525964 32.66208798 0.002973499893 + 563 8 200.201625 -18.77277681 -18.7731619 4.813651945e-05 30.85794956 30.84420089 0.002738051962 + 564 8 200.201625 -18.53269694 -18.53216409 6.660654281e-05 31.70626798 31.72504262 0.004608860208 + 565 8 200.201625 -18.73542771 -18.73539263 4.385613556e-06 30.99505023 30.98676475 0.002193419454 + 566 8 200.201625 -18.69296734 -18.69280383 2.043834034e-05 31.14238613 31.14008455 0.001259890744 + 567 8 200.201625 -18.79124918 -18.79104996 2.490308269e-05 30.75646067 30.74333236 0.00234815994 + 568 8 200.201625 -18.06952421 -18.07161118 0.0002608716956 33.74691085 33.74134139 0.003752025513 + 569 8 200.201625 -18.40018664 -18.40144347 0.0001571034939 32.52687265 32.53072022 0.00233947151 + 570 8 200.201625 -18.32466672 -18.32645301 0.0002232866173 32.76971001 32.7663243 0.001694671088 + 571 8 200.201625 -18.75377307 -18.75267663 0.0001370550805 30.77326824 30.78777797 0.002536341699 + 572 8 200.201625 -18.72499732 -18.72489852 1.235052987e-05 31.02744382 31.02098102 0.001906507206 + 573 8 200.201625 -18.76022483 -18.75950863 8.952528669e-05 30.8336101 30.83016668 0.0007673586558 + 574 8 200.201625 -18.47822685 -18.47940182 0.0001468715648 31.99172182 32.00108484 0.00286361442 + 575 8 200.201625 -18.02351928 -18.02259285 0.0001158036456 34.19870516 34.21050276 0.003405170816 + 576 8 200.201625 -18.68881494 -18.68871226 1.283521348e-05 31.09643671 31.10351269 0.0015395069 + 577 8 200.201625 -18.66827435 -18.6687865 6.401832885e-05 31.31102676 31.30501687 0.00242128798 + 578 8 200.201625 -18.75749605 -18.75659384 0.0001127763968 30.81924303 30.82069275 0.0006270282091 + 579 8 200.201625 -18.59879671 -18.59995825 0.0001451927023 31.64369692 31.64059464 0.002640231715 + 580 8 200.201625 -18.76213286 -18.76113973 0.0001241411039 30.75930198 30.76839872 0.001821612632 + 581 8 200.201625 -18.80187663 -18.80217784 3.765094019e-05 30.73044762 30.71424315 0.002560411588 + 582 8 200.201625 -18.19922894 -18.20186302 0.0003292595999 33.2868625 33.2798813 0.002340911483 + 583 8 200.201625 -18.54000314 -18.54092515 0.0001152513593 31.80150413 31.80211829 0.0007419955416 + 584 8 200.201625 -18.73330062 -18.73358612 3.568746319e-05 31.0248311 31.01497647 0.002593590963 + 585 8 200.201625 -18.7425517 -18.74091997 0.0002039665984 30.79289625 30.81498501 0.003262876993 + 586 8 200.201625 -18.70353194 -18.69908999 0.0005552440076 30.90272712 30.93813246 0.005645391034 + 587 8 200.201625 -18.6888967 -18.68871417 2.281598897e-05 31.14375571 31.14369227 0.0008196915533 + 588 8 200.201625 -18.78203888 -18.7810821 0.0001195975609 30.73864686 30.73411684 0.00102066019 + 589 8 200.201625 -17.74092342 -17.74322493 0.0002876883382 35.16545751 35.14356721 0.006080501254 + 590 8 200.201625 -18.29792024 -18.29871267 9.905429696e-05 32.99362677 33.0019943 0.003114601085 + 591 8 200.201625 -18.15039804 -18.15325866 0.0003575775053 33.47240961 33.46490766 0.002586121419 + 592 8 200.201625 -18.60235963 -18.60290278 6.789417298e-05 31.4484556 31.46025977 0.002332353309 + 593 8 200.201625 -18.66036521 -18.66078818 5.287126426e-05 31.33375208 31.32865154 0.002184774363 + 594 8 200.201625 -18.70618619 -18.7053415 0.0001055866857 30.96874493 30.98694306 0.002832525314 + 595 8 200.201625 -18.74946255 -18.74623602 0.0004033160473 30.72084824 30.75310722 0.003909200153 + 596 8 200.201625 -18.1485456 -18.14838807 1.969072503e-05 33.64997356 33.66053127 0.003318628518 + 597 8 200.201625 -18.62327601 -18.62371537 5.492058019e-05 31.43411806 31.43454783 0.0004926216866 + 598 8 200.201625 -18.67717338 -18.67834085 0.0001459340405 31.29618603 31.28854353 0.002871064171 + 599 8 200.201625 -18.59563026 -18.59660671 0.0001220563004 31.64014355 31.63704651 0.00237009839 + 600 8 200.201625 -18.7646877 -18.76451397 2.171668538e-05 30.86641912 30.85598004 0.002066804652 + 601 8 200.201625 -18.21745071 -18.21818192 9.140093266e-05 33.08454405 33.08838733 0.004757475947 + 602 8 200.201625 -18.76675272 -18.7652206 0.0001915154906 30.69910047 30.71780143 0.003034944272 + 603 8 200.201625 -18.65111679 -18.65141935 3.781954039e-05 31.36599015 31.3616151 0.001828511466 + 604 8 200.201625 -18.6484537 -18.64954351 0.0001362258963 31.42211154 31.41628364 0.002774201169 + 605 8 200.201625 -18.5291562 -18.53017605 0.0001274807946 31.90981473 31.90844345 0.001789518258 + 606 8 200.201625 -18.76206756 -18.76206564 2.399342143e-07 30.88428157 30.8733052 0.002215583271 + 607 8 200.201625 -18.2262893 -18.22903582 0.0003433151887 33.1313274 33.12716182 0.002151932479 + 608 8 200.201625 -18.61069976 -18.61183888 0.0001423901992 31.59857016 31.59525028 0.00273068819 + 609 8 200.201625 -18.78584872 -18.78582688 2.73027149e-06 30.78364551 30.77042018 0.002348322872 + 610 8 200.201625 -18.33062046 -18.33189416 0.0001592123696 32.61448347 32.62120095 0.003970417287 + 611 8 200.201625 -18.7985247 -18.79850544 2.407469713e-06 30.73477793 30.71977199 0.002443988906 + 612 8 200.201625 -18.80750902 -18.80748435 3.083643373e-06 30.69937594 30.68323853 0.002446303298 + 613 8 200.201625 -18.70895998 -18.70876476 2.440269655e-05 31.07459355 31.07104568 0.001123511062 + 614 8 200.201625 -18.02138018 -18.02219921 0.0001023784267 33.92468169 33.91912841 0.004618449435 + 615 8 200.201625 -18.16807485 -18.17025857 0.0002729654768 33.33486899 33.33269249 0.003428602276 +# Strain.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 616 8 200.3335508 -38.69851826 -38.70258669 0.0005085532969 9.106674541e-05 0 1.505349228e-05 + 617 8 229.4398214 -37.68797531 -37.67775132 0.001277999125 4.717789574e-05 0 6.718949546e-06 + 618 8 228.0782799 -37.92286064 -37.92256116 3.743561174e-05 7.823519926e-05 0 1.385257535e-05 + 619 8 217.5990433 -38.35253586 -38.35404444 0.0001885730074 6.701472006e-05 0 1.139934432e-05 + 620 8 203.2571875 -37.96539637 -37.97890348 0.001688389321 2.826200826e-05 0 5.178106899e-06 + 621 8 202.6170281 -38.11696361 -38.10663521 0.001291049565 5.104226148e-05 0 7.184906611e-06 + 622 8 166.9416446 -37.06763773 -37.06560865 0.0002536353957 0.0002141796296 0 3.437772264e-05 + 623 8 211.7144728 -38.44271796 -38.44489458 0.0002720774975 6.163602386e-05 0 1.06784274e-05 + 624 8 214.1832155 -38.22795836 -38.22591978 0.0002548228133 5.630133259e-05 0 9.367036211e-06 + 625 8 196.1054575 -38.70962361 -38.71102348 0.0001749834428 6.872857522e-05 0 9.105013641e-06 + 626 8 177.8472768 -37.94320441 -37.9483308 0.0006407982507 0.0002130308276 0 3.996550871e-05 + 627 8 189.5028666 -38.13065613 -38.13417254 0.0004395518395 0.0001180659974 0 2.107286952e-05 + 628 8 162.7593198 -36.66860367 -36.6664979 0.0002632216923 0.0002772886709 0 4.430943597e-05 + 629 8 184.9266458 -38.46861128 -38.46259083 0.0007525562525 0.0001699893575 0 2.662868294e-05 + 630 8 189.2373161 -38.07310045 -38.07805907 0.0006198271199 9.677744706e-05 0 1.630138452e-05 + 631 8 187.4715245 -38.41925568 -38.41703276 0.0002778653107 9.663067638e-05 0 1.291512289e-05 + 632 8 211.5385643 -38.46457369 -38.4679551 0.0004226764774 7.089123767e-05 0 1.290166834e-05 + 633 8 163.0620529 -36.25149872 -36.26472406 0.001653167891 0.0002295798106 0 4.133151399e-05 + 634 8 202.9235577 -38.11906961 -38.1282619 0.001149036813 4.955540984e-05 0 8.900243364e-06 + 635 8 180.9458101 -38.0687416 -38.08222169 0.001685010901 0.000144607137 0 1.93955586e-05 + 636 8 221.7281625 -38.13934902 -38.1401102 9.514767141e-05 6.495614346e-05 0 8.872680992e-06 + 637 8 198.326172 -38.28467677 -38.28172569 0.000368885237 3.768795741e-05 0 6.026241628e-06 + 638 8 191.0071238 -38.27262234 -38.28758136 0.001869877256 8.814376138e-05 0 1.510565356e-05 + 639 8 176.7300035 -37.32476083 -37.3050262 0.002466828466 0.0001556366072 0 2.374470646e-05 + 640 8 165.8100483 -36.9616433 -36.95721097 0.000554041554 0.0001871396231 0 2.813147464e-05 + 641 8 195.8480944 -38.444836 -38.43899557 0.0007300534914 8.840097129e-05 0 1.485238596e-05 + 642 8 169.2676996 -37.06654389 -37.05934352 0.000900045877 0.0001013314342 0 1.612782079e-05 + 643 8 163.1648708 -36.71693541 -36.71493496 0.0002500565204 0.0001092861554 0 1.61334237e-05 + 644 8 188.1146032 -38.3280808 -38.33632133 0.001030066395 9.47193175e-05 0 1.387019462e-05 + 645 8 163.5437223 -36.79204297 -36.79425161 0.0002760797057 0.0003052581978 0 5.616665771e-05 + 646 8 221.1237548 -38.21489862 -38.21519129 3.658338723e-05 7.138055112e-05 0 1.218997529e-05 + 647 8 227.4098215 -37.9853209 -37.98550076 2.248257474e-05 5.370652278e-05 0 8.371473364e-06 + 648 8 194.0426321 -38.16556261 -38.15380832 0.001469286098 8.210838637e-05 0 1.500917419e-05 + 649 8 218.2653475 -38.0762442 -38.07617611 8.510864514e-06 5.350364044e-05 0 9.59238028e-06 + 650 8 221.0594946 -38.10131198 -38.10211299 0.0001001258546 6.14980212e-05 0 1.093355435e-05 + 651 8 202.4676955 -38.40286379 -38.39252912 0.001291833738 5.575614345e-05 0 7.428875263e-06 + 652 8 246.3593029 -36.97646287 -36.97481197 0.0002063625158 6.075551848e-05 0 1.00307599e-05 + 653 8 200.3581393 -38.17547812 -38.16239523 0.001635361024 5.900554555e-05 0 9.990066168e-06 + 654 8 141.8890198 -32.18539096 -32.18589704 6.325995678e-05 0.0005098911747 0 9.340155273e-05 + 655 8 191.7516584 -38.39819256 -38.39299598 0.0006495728946 4.099454515e-05 0 6.494890939e-06 + 656 8 178.5473794 -37.97383543 -37.98407917 0.001280467314 0.0001405589757 0 1.775946109e-05 + 657 8 177.8713076 -37.94831021 -37.95163819 0.0004159968856 0.000199157482 0 3.374795793e-05 + 658 8 203.7057823 -38.255205 -38.24193762 0.001658422374 5.852668534e-05 0 1.126936181e-05 + 659 8 221.8525243 -37.87806192 -37.87591984 0.0002677601088 5.236084112e-05 0 7.424149863e-06 + 660 8 149.0403918 -34.12337495 -34.1201446 0.0004037931706 0.0004190566854 0 6.630129793e-05 + 661 8 180.8623672 -38.23030688 -38.23180712 0.0001875303768 0.0001831888603 0 3.273223364e-05 + 662 8 137.6430743 -30.75391768 -30.75189792 0.0002524697257 0.0004927009153 0 8.57272442e-05 + 663 8 197.135318 -38.249636 -38.23907453 0.001320183988 7.379034426e-05 0 1.143850822e-05 + 664 8 173.2294161 -37.65765174 -37.6586922 0.0001300579415 0.0001935115688 0 2.876695528e-05 + 665 8 169.9240347 -37.5285946 -37.53059169 0.0002496358303 0.0003322246836 0 6.315433724e-05 + 666 8 186.4922502 -38.24891845 -38.25030306 0.0001730762902 0.0001169580839 0 1.553633203e-05 + 667 8 231.7140705 -37.45860024 -37.44655603 0.001505526027 3.064188418e-05 0 4.815178173e-06 + 668 8 188.2844459 -38.40686984 -38.40387361 0.0003745282708 0.0001321851836 0 2.379328486e-05 + 669 8 176.2720605 -37.65121308 -37.64901469 0.0002747992045 0.0001715359827 0 2.59941729e-05 + 670 8 148.3227116 -33.96397357 -33.95941672 0.0005696062317 0.0004049394625 0 6.810216976e-05 + 671 8 169.4815337 -37.40396942 -37.41150461 0.0009418992921 0.0002512596239 0 3.717316208e-05 + 672 8 223.5961964 -37.88513716 -37.88116747 0.0004962114518 6.926593234e-05 0 1.364158704e-05 + 673 8 210.7071543 -38.47881862 -38.48146633 0.0003309636697 2.193199318e-05 0 3.199426231e-06 + 674 8 189.0498251 -38.35817629 -38.36376178 0.0006981867207 0.0001062527451 0 1.4851089e-05 + 675 8 189.2172923 -38.1759263 -38.17149294 0.0005541699145 0.0001139303732 0 1.961552277e-05 + 676 8 165.8045836 -36.99082763 -36.99497347 0.0005182299015 0.0002191472377 0 3.479308977e-05 + 677 8 223.3891367 -37.84853539 -37.84502676 0.0004385790721 5.942805569e-05 0 9.651131144e-06 + 678 8 251.2864893 -36.70047356 -36.69980308 8.380965565e-05 6.030348313e-05 0 1.008391545e-05 + 679 8 150.038164 -34.40054562 -34.39618318 0.0005453056163 0.0002395511943 0 3.887513621e-05 + 680 8 176.6711513 -37.94976164 -37.9620267 0.001533132099 0.0001435861671 0 2.024896289e-05 + 681 8 173.6781768 -37.58583307 -37.58580998 2.886767619e-06 0.0002362112447 0 4.043799453e-05 + 682 8 164.4272804 -36.72692474 -36.73718943 0.001283086794 0.0002647925406 0 4.546392841e-05 + 683 8 201.9318491 -38.63964985 -38.64271162 0.0003827210916 7.979245142e-05 0 1.400715564e-05 + 684 8 178.915824 -38.06868306 -38.06390433 0.0005973413943 0.0001524088975 0 2.222710519e-05 + 685 8 186.137401 -38.35553824 -38.3506291 0.0006136422809 0.0001272285521 0 1.822280757e-05 + 686 8 214.4694873 -38.20582969 -38.20349423 0.0002919330667 4.923142485e-05 0 8.542496231e-06 + 687 8 181.5897676 -38.16553764 -38.17182774 0.000786262058 0.0002073685369 0 4.135793159e-05 + 688 8 167.515933 -37.1927535 -37.20028774 0.0009417799581 0.0001731689594 0 1.973853161e-05 + 689 8 176.0508922 -37.99785715 -37.9956655 0.0002739565372 0.0002764869244 0 5.097595908e-05 + 690 8 182.8085861 -37.6538985 -37.6417173 0.00152264993 0.0001536200128 0 2.442563315e-05 + 691 8 210.0945817 -38.1446121 -38.13342759 0.001398064305 4.551013696e-05 0 8.163405338e-06 + 692 8 178.665713 -37.92769207 -37.92785728 2.065176673e-05 0.0001817798843 0 2.977651056e-05 + 693 8 215.9752421 -38.02375444 -38.01680861 0.0008682287559 4.442390123e-05 0 6.100226237e-06 + 694 8 165.0314682 -36.85513996 -36.86219055 0.0008813232586 0.0002804486358 0 4.870672609e-05 + 695 8 165.1229899 -36.37094579 -36.37496414 0.0005022941785 0.0002213574746 0 3.639728448e-05 + 696 8 203.8768931 -38.60681489 -38.60882595 0.0002513822875 5.417959974e-05 0 7.383693377e-06 + 697 8 195.7185102 -38.42068237 -38.41164674 0.00112945424 7.495393284e-05 0 1.245865167e-05 + 698 8 195.0149707 -38.37473584 -38.37471854 2.162887648e-06 7.136162316e-05 0 1.233429209e-05 + 699 8 210.025617 -38.54847418 -38.5528798 0.0005507024241 5.319653649e-05 0 7.21011986e-06 + 700 8 178.1759417 -37.75040443 -37.74907836 0.0001657590167 0.0001763577501 0 2.688733709e-05 + 701 8 215.9057921 -37.99332508 -37.98660224 0.0008403551136 5.299597675e-05 0 9.390591447e-06 + 702 8 203.217777 -38.03461836 -38.05536061 0.00259278159 4.620527355e-05 0 8.747005717e-06 + 703 8 232.680727 -37.70775093 -37.70848743 9.206303312e-05 8.271562774e-05 0 1.540643101e-05 + 704 8 177.8274734 -37.70156283 -37.69848404 0.0003848485187 0.0001316649316 0 2.029656717e-05 + 705 8 209.6322873 -38.16981367 -38.1581976 0.001452009287 4.904003976e-05 0 7.503421831e-06 + 706 8 189.3908007 -38.22089114 -38.2271875 0.0007870444711 9.809367188e-05 0 1.349105997e-05 + 707 8 211.7697192 -38.11962869 -38.10974495 0.001235467924 5.900802318e-05 0 1.012163266e-05 + 708 8 187.516657 -38.19528734 -38.18945929 0.0007285059921 0.000136582625 0 2.373241802e-05 + 709 8 178.988231 -37.86556764 -37.87240443 0.0008545982508 0.0001730118975 0 2.517212067e-05 + 710 8 176.9270057 -37.87922253 -37.88970065 0.001309765122 0.0001478077255 0 2.087504171e-05 + 711 8 188.9104606 -38.50529322 -38.49810833 0.000898111815 0.00010742309 0 1.538576445e-05 + 712 8 158.7492019 -36.09835821 -36.09178528 0.0008216162319 0.0002383230193 0 3.751708906e-05 + 713 8 217.9860651 -37.62783065 -37.64255672 0.001840758691 3.392020331e-05 0 5.720338743e-06 + 714 8 175.5110877 -37.53641132 -37.53226806 0.000517907574 0.0001819390629 0 3.174393963e-05 + 715 8 183.072822 -37.63210727 -37.61645032 0.001957118497 9.38781891e-05 0 1.270678886e-05 + 716 8 208.5037009 -38.33980141 -38.33706113 0.0003425348687 5.417322073e-05 0 9.68697307e-06 + 717 8 203.2642284 -38.58682758 -38.58927092 0.0003054179287 6.486797189e-05 0 8.948627824e-06 + 718 8 195.1625734 -38.29348843 -38.28361504 0.00123417359 7.54308982e-05 0 1.139869468e-05 + 719 8 199.8729233 -38.50646853 -38.49831134 0.001019649145 5.256121622e-05 0 7.23633741e-06 + 720 8 164.697941 -36.87144673 -36.86418265 0.0009080105033 0.0003155208469 0 6.132232019e-05 + 721 8 191.9163409 -38.11890445 -38.12571285 0.0008510503708 5.82021111e-05 0 9.680687621e-06 + 722 8 169.4969962 -37.17006286 -37.16018574 0.001234639419 0.0002140417875 0 3.324158544e-05 + 723 8 228.1120265 -37.84475467 -37.84172597 0.0003785872505 5.006205391e-05 0 7.380589913e-06 + 724 8 168.8944757 -37.3114901 -37.31755842 0.0007585402746 0.0002441616708 0 3.610095192e-05 + 725 8 180.9898447 -38.15330516 -38.15256177 9.29239302e-05 0.0001992845218 0 3.097637832e-05 + 726 8 158.9971961 -35.94699261 -35.95761802 0.001328175871 0.000148339882 0 2.386330569e-05 + 727 8 151.0609459 -34.62427108 -34.61909272 0.0006472943912 0.0002466494252 0 3.686207167e-05 + 728 8 176.4503294 -37.84563432 -37.85506345 0.001178641412 0.0001951383977 0 3.241649842e-05 + 729 8 181.5066021 -37.89757582 -37.89464269 0.0003666412551 0.0001716273398 0 3.182606395e-05 + 730 8 203.909696 -38.59821829 -38.6013366 0.0003897890407 7.757059185e-05 0 1.399901168e-05 + 731 8 205.1126777 -38.63862413 -38.64391104 0.0006608633769 6.973661255e-05 0 1.240521033e-05 + 732 8 184.5445717 -38.25533177 -38.25124586 0.0005107382053 0.000149739817 0 2.519056223e-05 + 733 8 199.8401153 -38.49755284 -38.49052576 0.0008783846458 6.415170729e-05 0 1.015731626e-05 + 734 8 223.1986796 -38.01319134 -38.00996625 0.0004031359352 6.868719186e-05 0 1.168467941e-05 + 735 8 199.6805693 -38.11366598 -38.12342029 0.001219288408 2.888728255e-05 0 4.489538256e-06 + 736 8 252.8403791 -36.603928 -36.60069974 0.0004035324606 3.515854208e-05 0 4.998917617e-06 + 737 8 198.5107918 -38.55599687 -38.55416607 0.0002288497243 7.303751719e-05 0 1.156330565e-05 + 738 8 240.2746556 -37.14626483 -37.1201504 0.003264303288 5.692531545e-05 0 9.216718233e-06 + 739 8 259.7921517 -36.17692328 -36.16807589 0.001105923976 6.588422166e-05 0 1.114638419e-05 + 740 8 208.9685096 -38.26749844 -38.25731067 0.001273471608 4.496944171e-05 0 6.798987805e-06 + 741 8 177.7599007 -37.94415088 -37.94132829 0.0003528241519 0.0001808056217 0 2.856601859e-05 + 742 8 172.6442454 -37.41747423 -37.40288021 0.001824252787 0.0002015106547 0 3.020138454e-05 + 743 8 241.5000559 -37.19891101 -37.18998008 0.001116366392 2.222665706e-05 0 3.529932955e-06 + 744 8 196.2156966 -38.33860547 -38.32809071 0.001314344814 7.223816808e-05 0 1.260949718e-05 + 745 8 203.9057851 -38.26988765 -38.26043357 0.001181759961 4.862385377e-05 0 8.284957055e-06 + 746 8 199.4411869 -38.51017376 -38.50073488 0.001179859567 6.259500861e-05 0 9.546721818e-06 + 747 8 161.6371721 -36.54555552 -36.54552229 4.153243172e-06 0.0002959606554 0 5.411150386e-05 + 748 8 190.7988936 -38.33844651 -38.33313359 0.0006641155809 7.593898044e-05 0 8.683892348e-06 + 749 8 177.5846932 -38.09227176 -38.08884104 0.0004288403754 0.0001665700828 0 2.306206758e-05 + 750 8 183.4941491 -38.13671096 -38.14896174 0.001531346976 5.789319036e-05 0 7.887059161e-06 + 751 8 217.0790583 -38.11776766 -38.11551751 0.0002812681673 5.247676366e-05 0 9.175038301e-06 + 752 8 190.5854002 -37.99818325 -38.00238369 0.0005250555186 6.396678314e-05 0 9.47467276e-06 + 753 8 186.9273445 -38.52082241 -38.51484545 0.000747119834 5.737041371e-05 0 8.200432258e-06 + 754 8 163.1480345 -36.63049129 -36.63011742 4.673345381e-05 0.0002677516322 0 4.822295287e-05 + 755 8 175.7133436 -37.51699143 -37.50782974 0.001145210776 0.0001924022217 0 3.230060543e-05 + 756 8 187.4352249 -38.18379046 -38.19574518 0.001494339981 0.0001207384389 0 1.983821035e-05 + 757 8 235.9667545 -37.45373202 -37.44663736 0.000886832531 7.94810559e-05 0 1.370672203e-05 + 758 8 188.7917546 -38.52681305 -38.51944094 0.0009215140904 0.0001262389953 0 2.019410957e-05 + 759 8 198.6797261 -38.55646318 -38.55319409 0.0004086368099 7.275502537e-05 0 1.23999289e-05 + 760 8 218.5738522 -38.26363805 -38.26396663 4.10730295e-05 6.069380565e-05 0 8.428603689e-06 + 761 8 197.9237998 -38.51662013 -38.5080721 0.001068503855 6.242009227e-05 0 1.015254417e-05 + 762 8 202.6115429 -38.27587039 -38.26933466 0.0008169660267 5.225914811e-05 0 9.272486842e-06 + 763 8 161.98975 -36.55197089 -36.530783 0.002648486597 0.0002796715054 0 4.685783299e-05 + 764 8 192.1771401 -38.5632029 -38.55583708 0.0009207272845 8.377038606e-05 0 1.393424308e-05 + 765 8 167.5395855 -37.13012911 -37.13792633 0.0009746520141 7.413555936e-05 0 7.991423174e-06 + 766 8 169.0524849 -37.04021019 -37.03710464 0.000388194248 0.0001449678773 0 2.236584203e-05 + 767 8 236.4569363 -37.5380985 -37.54088985 0.0003489184082 7.29555341e-05 0 1.146908039e-05 + 768 8 182.4185299 -38.29443959 -38.29103906 0.0004250662519 0.0002045338712 0 3.696955329e-05 + 769 8 190.3775792 -38.05625088 -38.05365894 0.0003239922821 7.960718278e-05 0 1.236685491e-05 + 770 8 176.8166536 -38.0751739 -38.07517253 1.712451674e-07 0.0002592805024 0 4.760641042e-05 + 771 8 194.4023596 -38.67893945 -38.67858527 4.427260181e-05 9.249748466e-05 0 1.586344274e-05 + 772 8 229.8429753 -37.50308203 -37.49215139 0.001366329777 5.100328361e-05 0 8.161222037e-06 + 773 8 205.2030871 -38.4161655 -38.40770728 0.001057276946 3.979246758e-05 0 6.47352389e-06 + 774 8 192.603993 -38.2694804 -38.27252129 0.0003801108301 7.322965073e-05 0 1.028376776e-05 + 775 8 199.8416718 -38.64801871 -38.64865823 7.993976365e-05 6.449337877e-05 0 1.134741261e-05 + 776 8 206.3467645 -38.15488594 -38.13954779 0.001917268398 3.908636098e-05 0 6.640928348e-06 + 777 8 189.698767 -38.15339468 -38.16755307 0.001769799081 9.923908824e-05 0 1.498578561e-05 + 778 8 199.5217211 -38.1636458 -38.14767289 0.001996613383 6.449087243e-05 0 1.104668536e-05 +# aIn.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 779 216 5415.868678 -1039.942801 -1039.913414 0.0001360481698 0.88668008 1.017938253 0.00557537424 + 780 216 5415.868678 -1039.971812 -1039.940401 0.0001454212906 0.4342154723 0.4416147911 0.004763467127 + 781 216 5415.868678 -1039.978664 -1039.942313 0.0001682881848 0.3280854404 0.3740876674 0.005311652942 + 782 216 5415.868678 -1039.98283 -1039.948068 0.0001609351614 0.2491041922 0.220094134 0.00491712417 + 783 216 5415.868678 -1039.984572 -1039.950337 0.0001584960621 0.2315582559 0.1757734766 0.005419253053 + 784 216 5415.868678 -1039.985438 -1039.95188 0.0001553592869 0.2254240536 0.1165465795 0.004849216094 + 785 216 5415.868678 -1039.985832 -1039.952499 0.0001543192051 0.2334761445 0.1440125494 0.004880491582 + 786 216 5415.868678 -1039.986901 -1039.952996 0.0001569634185 0.2184727836 0.1072842068 0.004783673475 + 787 216 5415.868678 -1039.851495 -1039.962403 0.0005134629595 1.219749664 1.1595725 0.008734139644 + 788 216 5415.868678 -1039.897052 -1039.990461 0.0004324516067 0.7068015126 0.4417744661 0.007707159777 + 789 216 5415.868678 -1039.909055 -1039.988357 0.0003671379728 0.5587704598 0.3432431721 0.007955958254 + 790 216 5415.868678 -1039.91606 -1039.992099 0.0003520327484 0.514744561 0.2217566222 0.00795620545 + 791 216 5415.868678 -1039.92262 -1039.993394 0.0003276541743 0.4792694012 0.1853806847 0.00858152191 + 792 216 5415.868678 -1039.92407 -1039.993081 0.0003194959687 0.4734169397 0.2083624888 0.008744065326 + 793 216 5415.868678 -1039.942801 -1039.913414 0.0001360481698 0.88668008 1.017938253 0.00557537424 + 794 216 5415.868678 -1039.971812 -1039.940401 0.0001454212906 0.4342154723 0.4416147911 0.004763467127 + 795 216 5415.868678 -1039.978664 -1039.942313 0.0001682881848 0.3280854404 0.3740876674 0.005311652942 + 796 216 5415.868678 -1039.98283 -1039.948068 0.0001609351614 0.2491041922 0.220094134 0.00491712417 + 797 216 5415.868678 -1039.984572 -1039.950337 0.0001584960621 0.2315582559 0.1757734766 0.005419253053 + 798 216 5415.868678 -1039.985438 -1039.95188 0.0001553592869 0.2254240536 0.1165465795 0.004849216094 + 799 216 5415.868678 -1039.985832 -1039.952499 0.0001543192051 0.2334761445 0.1440125494 0.004880491582 + 800 216 5415.868678 -1039.986901 -1039.952996 0.0001569634185 0.2184727836 0.1072842068 0.004783673475 + 801 216 5415.868678 -1039.942801 -1039.913414 0.0001360481698 0.88668008 1.017938253 0.00557537424 + 802 216 5415.868678 -1039.971812 -1039.940401 0.0001454212906 0.4342154723 0.4416147911 0.004763467127 + 803 216 5415.868678 -1039.978664 -1039.942313 0.0001682881848 0.3280854404 0.3740876674 0.005311652942 + 804 216 5415.868678 -1039.98283 -1039.948068 0.0001609351614 0.2491041922 0.220094134 0.00491712417 + 805 216 5415.868678 -1039.984572 -1039.950337 0.0001584960621 0.2315582559 0.1757734766 0.005419253053 + 806 216 5415.868678 -1039.985438 -1039.95188 0.0001553592869 0.2254240536 0.1165465795 0.004849216094 + 807 216 5415.868678 -1039.985832 -1039.952499 0.0001543192051 0.2334761445 0.1440125494 0.004880491582 + 808 216 5415.868678 -1039.986901 -1039.952996 0.0001569634185 0.2184727836 0.1072842068 0.004783673475 + 809 216 5415.868678 -1039.946476 -1039.947071 2.753918135e-06 0.6989509413 0.7413807657 0.004733140508 + 810 216 5415.868678 -1039.965129 -1039.966695 7.251608088e-06 0.4373448635 0.4245499835 0.004585776569 + 811 216 5415.868678 -1039.975039 -1039.974893 6.727082162e-07 0.2494431887 0.2530880664 0.005551966611 + 812 216 5415.868678 -1039.976829 -1039.977291 2.142150022e-06 0.2227501797 0.129504055 0.004637037076 + 813 216 5415.868678 -1039.977472 -1039.977676 9.441735074e-07 0.217764684 0.1182526597 0.004463925244 + 814 216 5415.868678 -1039.978184 -1039.978139 2.075200282e-07 0.2079809731 0.07186824953 0.004546251828 + 815 216 5415.868678 -1039.978635 -1039.978057 2.676130505e-06 0.2047459843 0.08924101881 0.004970560568 + 816 216 5415.868678 -1039.979115 -1039.978138 4.520335184e-06 0.2013532485 0.06099855641 0.00485597522 + 817 216 5415.868678 -1039.979364 -1039.977959 6.50322907e-06 0.2012813095 0.06363151345 0.004828624147 + 818 216 5415.868678 -1039.893746 -1040.021046 0.0005893495793 0.7747124001 0.7322829425 0.006501020393 + 819 216 5415.868678 -1039.913311 -1040.03964 0.0005848566431 0.5390821187 0.4170669564 0.006454540985 + 820 216 5415.868678 -1039.92356 -1040.046627 0.0005697541367 0.4182661137 0.2544630439 0.006787134229 + 821 216 5415.868678 -1039.927299 -1040.048072 0.0005591347443 0.3784372803 0.1307610506 0.006377410177 + 822 216 5415.868678 -1039.929257 -1040.047681 0.0005482592507 0.3613690424 0.1384518274 0.006331807347 + 823 216 5415.868678 -1039.931319 -1040.048038 0.0005403645066 0.3507889008 0.08134266113 0.00654743186 + 824 216 5415.868678 -1039.932782 -1040.047773 0.0005323656436 0.3473609774 0.09315793582 0.006911288663 + 825 216 5415.868678 -1039.934328 -1040.047133 0.0005222415607 0.3423800774 0.06687219325 0.006818810226 + 826 216 5415.868678 -1039.936737 -1040.045233 0.0005023003717 0.3386018947 0.08595855114 0.006815046468 + 827 216 5415.868678 -1039.851495 -1039.962403 0.0005134629595 1.219749664 1.1595725 0.008734139644 + 828 216 5415.868678 -1039.897052 -1039.990461 0.0004324516067 0.7068015126 0.4417744661 0.007707159777 + 829 216 5415.868678 -1039.909055 -1039.988357 0.0003671379728 0.5587704598 0.3432431721 0.007955958254 + 830 216 5415.868678 -1039.91606 -1039.992099 0.0003520327484 0.514744561 0.2217566222 0.00795620545 + 831 216 5415.868678 -1039.92262 -1039.993394 0.0003276541743 0.4792694012 0.1853806847 0.00858152191 + 832 216 5415.868678 -1039.92407 -1039.993081 0.0003194959687 0.4734169397 0.2083624888 0.008744065326 +# aP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 833 216 5415.868678 -1045.22947 -1045.371605 0.0006580286184 0.3323741269 0.2056122414 0.00658168525 + 834 216 5415.868678 -1045.248307 -1045.387251 0.0006432562015 0.4805531314 0.5634887309 0.008312932893 + 835 216 5415.868678 -1045.230703 -1045.372662 0.0006572182621 0.3062476371 0.1267534799 0.006426506776 + 836 216 5415.868678 -1045.231915 -1045.3726 0.0006513177146 0.2813763415 0.1260010575 0.006729891533 + 837 216 5415.868678 -1045.232526 -1045.373362 0.0006520185131 0.2758287221 0.1115001942 0.006522979431 + 838 216 5415.868678 -1045.234191 -1045.374601 0.0006500480893 0.2902960863 0.200863598 0.006490126951 + 839 216 5415.868678 -1045.234731 -1045.374654 0.0006477909989 0.3067069922 0.2537893242 0.006698934286 + 840 216 5415.868678 -1045.235111 -1045.375055 0.0006478859869 0.3097144956 0.2678066546 0.006665192632 + 841 216 5415.868678 -1045.236388 -1045.37638 0.0006481121731 0.3221992113 0.3115796338 0.006603306691 + 842 216 5415.868678 -1045.239547 -1045.37952 0.0006480211182 0.3621928306 0.399180933 0.007010975921 + 843 216 5415.868678 -875.2186124 -875.1039748 0.000530729881 21.84452182 21.65242249 0.07421035666 + 844 216 5415.868678 -891.2974163 -891.3737103 0.0003532128429 14.93917395 15.02942454 0.06678751867 + 845 216 5415.868678 -1045.761257 -1045.918791 0.0007293256535 0.1250375988 0.08711264222 0.002540436094 + 846 216 5415.868678 -1045.761502 -1045.91902 0.0007292516192 0.1180361188 0.05122783398 0.002115109349 + 847 216 5415.868678 -1045.761636 -1045.919073 0.0007288749809 0.1155687945 0.051086047 0.002113054539 + 848 216 5415.868678 -1045.76183 -1045.919187 0.0007285054393 0.1125874835 0.03946791996 0.002104627868 + 849 216 5415.868678 -1045.762213 -1045.919279 0.0007271580437 0.1126745568 0.05102014202 0.002545992216 + 850 216 5415.868678 -1045.762358 -1045.919343 0.000726784023 0.1122793017 0.03612120006 0.002347021401 + 851 216 5415.868678 -1045.762513 -1045.919359 0.0007261386427 0.1141568333 0.02945396537 0.002199859248 + 852 216 5415.868678 -1045.762638 -1045.919408 0.0007257857189 0.109203676 0.01787469703 0.00219189459 + 853 216 5415.868678 -1045.762781 -1045.919437 0.0007252572967 0.1035001188 0.01385266321 0.002186923826 +# aa.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 854 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 + 855 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 + 856 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 + 857 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 + 858 216 5415.868678 -1042.569411 -1042.750729 0.0008394356153 0.4304067888 0.154138691 0.01049035105 + 859 216 5415.868678 -1042.570746 -1042.751675 0.0008376365908 0.4219609105 0.1271175868 0.01070216641 + 860 216 5415.868678 -1042.571451 -1042.752367 0.0008375723561 0.4181731884 0.07123730969 0.01048081711 + 861 216 5415.868678 -1042.571855 -1042.752493 0.0008362902638 0.4178429372 0.08295995956 0.0105196038 + 862 216 5415.868678 -1042.572376 -1042.752825 0.0008354115479 0.4135973753 0.05721258148 0.0106937817 + 863 216 5415.868678 -1042.572811 -1042.752919 0.0008338293359 0.4106195245 0.06234967692 0.0109292822 + 864 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 + 865 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 + 866 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 + 867 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 + 868 216 5415.868678 -1042.569411 -1042.750729 0.0008394356153 0.4304067888 0.154138691 0.01049035105 + 869 216 5415.868678 -1042.570746 -1042.751675 0.0008376365908 0.4219609105 0.1271175868 0.01070216641 + 870 216 5415.868678 -1042.571451 -1042.752367 0.0008375723561 0.4181731884 0.07123730969 0.01048081711 + 871 216 5415.868678 -1042.571855 -1042.752493 0.0008362902638 0.4178429372 0.08295995956 0.0105196038 + 872 216 5415.868678 -1042.572376 -1042.752825 0.0008354115479 0.4135973753 0.05721258148 0.0106937817 + 873 216 5415.868678 -1042.572811 -1042.752919 0.0008338293359 0.4106195245 0.06234967692 0.0109292822 +# iIn.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 874 217 5415.868678 -1044.25563 -1044.368209 0.0005187979692 1.504213668 1.590246474 0.008494990556 + 875 217 5415.868678 -1044.301637 -1044.41869 0.0005394141899 0.3548887945 0.04093255819 0.009002040055 + 876 217 5415.868678 -1044.301834 -1044.418765 0.0005388492119 0.3540880192 0.03129665068 0.008958325247 + 877 217 5415.868678 -1044.298172 -1044.415602 0.0005411536903 0.4295825526 0.3219369032 0.009319394725 + 878 217 5415.868678 -1044.298982 -1044.417297 0.0005452291688 0.381464612 0.1309562771 0.008806172759 + 879 217 5415.868678 -1044.299719 -1044.417879 0.0005445154192 0.3711415322 0.08456632131 0.008887444657 + 880 217 5415.868678 -1044.300496 -1044.41819 0.0005423684231 0.3615266585 0.05834004719 0.009121437341 + 881 217 5415.868678 -1044.30071 -1044.418353 0.0005421340543 0.3600027348 0.03210812629 0.008955424678 + 882 217 5415.868678 -1044.300814 -1044.418397 0.0005418559276 0.3599958731 0.03769394437 0.008833983432 + 883 217 5415.868678 -1044.301021 -1044.418504 0.0005413945154 0.3584244052 0.03139040994 0.008869690071 + 884 217 5415.868678 -1044.301526 -1044.41864 0.0005396932837 0.3556903223 0.04872803704 0.009009969648 + 885 217 5415.868678 -1044.548356 -1044.709392 0.0007421005554 0.9327065451 0.9751257662 0.01031147044 + 886 217 5415.868678 -1044.572642 -1044.737893 0.0007615241175 0.506029289 0.3531211174 0.008999999692 + 887 217 5415.868678 -1044.574445 -1044.7396 0.0007610837931 0.4897922498 0.3683173175 0.009082197657 + 888 217 5415.868678 -1044.578928 -1044.744346 0.0007622924439 0.4126199714 0.1556555709 0.00906506298 + 889 217 5415.868678 -1044.58015 -1044.745134 0.0007602985474 0.400530369 0.1334004578 0.009216965768 + 890 217 5415.868678 -1044.58073 -1044.745909 0.0007611969793 0.4001873073 0.07807150022 0.009117239627 + 891 217 5415.868678 -1044.580925 -1044.746182 0.0007615522115 0.4089107976 0.07664864454 0.009100420983 + 892 217 5415.868678 -1045.195317 -1045.289392 0.0004335281722 0.3946937096 0.1544435002 0.008784780218 + 893 217 5415.868678 -1045.195093 -1045.290273 0.0004386179512 0.3850073013 0.09249652649 0.008229504638 + 894 217 5415.868678 -1045.19471 -1045.29058 0.0004417967929 0.3791961464 0.1043850086 0.008100753725 + 895 217 5415.868678 -1045.195007 -1045.291072 0.0004426984769 0.3737370903 0.07778684432 0.008101178707 + 896 217 5415.868678 -1045.195251 -1045.291378 0.00044298253 0.3707417586 0.08875913387 0.008179300443 + 897 217 5415.868678 -1045.195622 -1045.291838 0.0004433899084 0.3792080767 0.05687541319 0.008260165297 + 898 217 5415.868678 -1045.19573 -1045.291966 0.0004434818085 0.3915790549 0.06699555054 0.00840894598 + 899 217 5415.868678 -1045.196345 -1045.292279 0.0004420925627 0.3928224049 0.04065622818 0.008427032213 + 900 217 5415.868678 -1044.989941 -1045.129497 0.0006431113215 0.7616745679 0.7578153703 0.0117960126 + 901 217 5415.868678 -1045.000535 -1045.146191 0.0006712245141 0.5073076033 0.2651785197 0.01101728383 + 902 217 5415.868678 -1045.000613 -1045.147154 0.0006752998136 0.5118207672 0.272664719 0.0109257954 + 903 217 5415.868678 -1045.002144 -1045.150105 0.0006818485377 0.4975954176 0.1577057675 0.01063931757 + 904 217 5415.868678 -1045.00309 -1045.151247 0.0006827514492 0.493510331 0.1509006587 0.01087160129 + 905 217 5415.868678 -1044.828402 -1045.041747 0.0009831558408 1.139207002 0.9639030481 0.009822760716 + 906 217 5415.868678 -1044.854241 -1045.064022 0.0009667316703 0.5759366052 0.4678250268 0.009154181434 + 907 217 5415.868678 -1044.854399 -1045.064022 0.0009660084537 0.5847320561 0.4885069345 0.009145333405 + 908 217 5415.868678 -1044.86135 -1045.071225 0.0009671654314 0.4307276933 0.1976647031 0.009097306033 + 909 217 5415.868678 -1044.862319 -1045.071961 0.0009660904013 0.4182737965 0.1735815301 0.009284008745 + 910 217 5415.868678 -1044.828402 -1045.041747 0.0009831558408 1.139207002 0.9639030481 0.009822760716 + 911 217 5415.868678 -1044.854241 -1045.064022 0.0009667316703 0.5759366052 0.4678250268 0.009154181434 + 912 217 5415.868678 -1044.854399 -1045.064022 0.0009660084537 0.5847320561 0.4885069345 0.009145333405 + 913 217 5415.868678 -1044.86135 -1045.071225 0.0009671654314 0.4307276933 0.1976647031 0.009097306033 + 914 217 5415.868678 -1044.862319 -1045.071961 0.0009660904013 0.4182737965 0.1735815301 0.009284008745 +# iP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 915 217 5415.868678 -1047.887378 -1047.962871 0.0003478941424 0.3065641792 0.1666941805 0.00650326242 + 916 217 5415.868678 -1047.887904 -1047.963557 0.0003486323355 0.2590511058 0.062384911 0.0065510839 + 917 217 5415.868678 -1047.887877 -1047.963554 0.0003487436602 0.2645500881 0.06583336322 0.006574536491 + 918 217 5415.868678 -1047.887996 -1047.963727 0.0003489926532 0.2576715256 0.04913103115 0.006582794294 + 919 217 5415.868678 -1047.887982 -1047.96383 0.0003495293104 0.2648869295 0.06683339966 0.006613397055 + 920 217 5415.868678 -1047.888053 -1047.963947 0.0003497394366 0.2619285225 0.05616451051 0.006641114193 + 921 217 5415.868678 -1047.888093 -1047.964084 0.0003501875833 0.2576253858 0.04961047584 0.00670223517 + 922 217 5415.868678 -1048.020211 -1048.121118 0.0004650071545 0.284782902 0.2809369675 0.00665920172 + 923 217 5415.868678 -1048.024598 -1048.125913 0.0004668870583 0.2338313976 0.06774237004 0.005611700034 + 924 217 5415.868678 -1048.025035 -1048.126029 0.0004654121388 0.2327075573 0.08499741858 0.005694166473 + 925 217 5415.868678 -1048.021886 -1048.12339 0.0004677596241 0.2516432202 0.1577884027 0.006032480002 + 926 217 5415.868678 -1048.022024 -1048.123456 0.0004674246985 0.2512097699 0.1781628968 0.006109384759 + 927 217 5415.868678 -1048.022928 -1048.124344 0.0004673553362 0.2358246639 0.09111081152 0.005953538127 + 928 217 5415.868678 -1048.022974 -1048.124351 0.0004671740697 0.2357817639 0.09792675782 0.005989333545 + 929 217 5415.868678 -1048.023466 -1048.124774 0.000466857957 0.2302688297 0.07568275 0.006035192273 + 930 217 5415.868678 -1048.024019 -1048.125116 0.0004658846404 0.2255927037 0.07452922015 0.006253159659 + 931 217 5415.868678 -1048.024197 -1048.125451 0.0004666088093 0.2266281728 0.05461869489 0.006080411658 + 932 217 5415.868678 -1048.024347 -1048.125749 0.0004672882575 0.2356177869 0.08069659617 0.005658515137 + 933 217 5415.868678 -1048.503621 -1048.650761 0.0006780661612 0.3536044597 0.2177323323 0.006768207201 + 934 217 5415.868678 -1048.504318 -1048.651819 0.0006797266128 0.2960062071 0.09934669065 0.006360638616 + 935 217 5415.868678 -1048.504293 -1048.651815 0.0006798248054 0.3003400927 0.1011917514 0.006364119944 + 936 217 5415.868678 -1048.504715 -1048.652225 0.0006797674462 0.2870842341 0.07297778791 0.006296586547 + 937 217 5415.868678 -1048.505102 -1048.652465 0.0006790917512 0.281466346 0.09805056398 0.006259724667 + 938 217 5415.868678 -1048.505522 -1048.6528 0.0006787028766 0.2758194887 0.07826885322 0.006295554361 + 939 217 5415.868678 -1048.498065 -1048.646292 0.0006830715468 0.3477705668 0.2128658241 0.006821507359 + 940 217 5415.868678 -1048.498668 -1048.64733 0.0006850764148 0.3141077733 0.09943664187 0.006652143137 + 941 217 5415.868678 -1048.49864 -1048.647328 0.0006851946004 0.3186693797 0.1036313663 0.006669299447 + 942 217 5415.868678 -1048.499085 -1048.647762 0.000685150942 0.3061319656 0.07611764095 0.006569882977 + 943 217 5415.868678 -1048.499525 -1048.648045 0.0006844218497 0.3010953903 0.1081873822 0.006485438085 + 944 217 5415.868678 -1048.499951 -1048.648374 0.0006839777597 0.2956603837 0.09237285975 0.006534409557 + 945 217 5415.868678 -1047.996183 -1048.20699 0.0009714602631 0.3890567053 0.2151057956 0.007502395702 + 946 217 5415.868678 -1048.001234 -1048.210499 0.0009643568184 0.2970363432 0.02549285035 0.00754004398 + 947 217 5415.868678 -1047.998398 -1048.208565 0.0009685142544 0.3323183221 0.1244230481 0.007655202071 + 948 217 5415.868678 -1047.999678 -1048.208999 0.0009646099362 0.3057173663 0.1167395518 0.008095350658 + 949 217 5415.868678 -1048.000271 -1048.209563 0.0009644791624 0.300161308 0.07604204528 0.007738512656 + 950 217 5415.868678 -1048.00074 -1048.20979 0.0009633672646 0.2974447735 0.07088630399 0.007377284174 + 951 217 5415.868678 -1048.001031 -1048.210046 0.0009632031994 0.2926905844 0.04610705322 0.007529338798 + 952 217 5415.868678 -1048.001176 -1048.210101 0.0009627871056 0.2930672401 0.05938067539 0.007727060886 + 953 217 5415.868678 -1048.001197 -1048.210298 0.0009635974778 0.2942255997 0.0418114201 0.007614829327 + 954 217 5415.868678 -1048.001162 -1048.210352 0.0009640087874 0.295883241 0.04570540702 0.007571838006 + 955 217 5415.868678 -1046.95709 -1046.891795 0.0003008987408 0.1567183603 0.1700518373 0.003878491907 + 956 217 5415.868678 -1046.960862 -1046.896057 0.0002986380941 0.1386713399 0.02034620982 0.003013960514 + 957 217 5415.868678 -1046.96102 -1046.89605 0.0002994012328 0.138671547 0.02580251953 0.003052922175 + 958 217 5415.868678 -1046.957033 -1046.892878 0.0002956453273 0.1659879034 0.1187286726 0.003538823029 + 959 217 5415.868678 -1046.956849 -1046.893467 0.0002920823435 0.1891628865 0.1479406956 0.003253064509 + 960 217 5415.868678 -1046.957702 -1046.894322 0.0002920732484 0.1709846709 0.1167119712 0.003086984919 + 961 217 5415.868678 -1046.959715 -1046.895491 0.000295962132 0.1497237377 0.08258878379 0.00323816107 + 962 217 5415.868678 -1046.960294 -1046.895856 0.0002969473712 0.1395246862 0.04173884989 0.00302156175 + 963 217 5415.868678 -1046.960467 -1046.895895 0.0002975703509 0.1372401543 0.04118416521 0.002964599079 + 964 217 5415.868678 -1046.960609 -1046.895999 0.0002977456115 0.1378171423 0.02244058595 0.003000280915 + 965 217 5415.868678 -1046.960684 -1046.896018 0.0002980010078 0.1393014426 0.02951170575 0.003009046789 + 966 217 5415.868678 -1047.88747 -1047.962887 0.000347543036 0.2912663985 0.1640326518 0.006332693206 + 967 217 5415.868678 -1047.88799 -1047.963621 0.0003485315988 0.2556905994 0.06859171758 0.006392543495 + 968 217 5415.868678 -1047.887945 -1047.963624 0.0003487504384 0.2657134759 0.07541819671 0.006429413097 + 969 217 5415.868678 -1047.888127 -1047.963809 0.0003487685762 0.2540056876 0.05603855868 0.006395279715 + 970 217 5415.868678 -1047.88817 -1047.963984 0.0003493742798 0.256215259 0.07159590343 0.006442253742 + 971 217 5415.868678 -1047.888272 -1047.964158 0.0003497056364 0.2517431474 0.05239334705 0.006466285912 + 972 217 5415.868678 -1047.888302 -1047.964298 0.0003502158808 0.247636261 0.04998721177 0.006535029669 + 973 217 5415.868678 -1047.995717 -1048.207636 0.000976582529 0.3862075209 0.2107035176 0.007392906079 + 974 217 5415.868678 -1048.000704 -1048.210544 0.0009670032671 0.3002076402 0.02276257474 0.007495507684 + 975 217 5415.868678 -1048.000795 -1048.210581 0.0009667542588 0.3025938878 0.0347022053 0.007483417125 + 976 217 5415.868678 -1047.997895 -1048.20913 0.0009734322362 0.3335301005 0.1138751307 0.007624628572 + 977 217 5415.868678 -1047.999039 -1048.209503 0.000969881143 0.3109423732 0.1048268015 0.007992815065 + 978 217 5415.868678 -1047.999676 -1048.209977 0.0009691291517 0.3049690121 0.06440798169 0.00772499346 + 979 217 5415.868678 -1048.000501 -1048.210069 0.0009657469178 0.3008371297 0.09181000988 0.007321183492 + 980 217 5415.868678 -1048.000839 -1048.210334 0.0009654140762 0.2912492529 0.0472477842 0.007788733052 + 981 217 5415.868678 -1048.000824 -1048.210341 0.0009655162544 0.2917568459 0.04343080238 0.007748222421 + 982 217 5415.868678 -1048.000713 -1048.210453 0.0009665417075 0.2958030582 0.02592953378 0.007619376695 + 983 217 5415.868678 -1048.000608 -1048.210475 0.0009671250575 0.299190944 0.03036606273 0.007538587595 + 984 217 5415.868678 -1047.525033 -1047.556397 0.0001445359646 0.3848428521 0.2219852875 0.008005692502 + 985 217 5415.868678 -1047.529353 -1047.558337 0.0001335661298 0.3493153833 0.02097634267 0.007467340952 + 986 217 5415.868678 -1047.529608 -1047.558346 0.0001324313122 0.3496628495 0.02774914188 0.007492250112 + 987 217 5415.868678 -1047.525694 -1047.557624 0.0001471416342 0.3582791456 0.06408359988 0.00752788376 + 988 217 5415.868678 -1047.525686 -1047.557624 0.000147180539 0.3588011396 0.06428820445 0.007546260578 + 989 217 5415.868678 -1047.526004 -1047.557789 0.000146476739 0.3571825866 0.04599249524 0.007446073485 + 990 217 5415.868678 -1047.526423 -1047.557881 0.0001449678237 0.3575737078 0.0604720343 0.007374158637 + 991 217 5415.868678 -1047.526914 -1047.558001 0.0001432536876 0.3547879807 0.04955803213 0.007416794669 + 992 217 5415.868678 -1047.528277 -1047.558168 0.0001377469603 0.3476928299 0.03898771179 0.007524550545 + 993 217 5415.868678 -1047.528571 -1047.558246 0.0001367485124 0.3481071597 0.02526134694 0.007488787754 + 994 217 5415.868678 -1047.528926 -1047.558285 0.0001352949251 0.3493177908 0.03121301858 0.007441143415 + 995 217 5415.868678 -1047.376632 -1047.199833 0.0008147425946 0.2846476412 0.1094295726 0.005405084978 + 996 217 5415.868678 -1047.377831 -1047.200383 0.0008177362811 0.2610483088 0.0725054687 0.005420036386 + 997 217 5415.868678 -1047.379481 -1047.200815 0.0008233493952 0.2269436875 0.06576947468 0.005564179619 + 998 217 5415.868678 -1047.380072 -1047.201052 0.000824974918 0.2203099116 0.04258302345 0.005677832662 + 999 217 5415.868678 -1047.380746 -1047.201187 0.0008274588423 0.2140133593 0.04583802548 0.005843582874 + 1000 217 5415.868678 -1047.380961 -1047.201282 0.0008280128613 0.2161875707 0.0222291738 0.005610019052 + 1001 217 5415.868678 -1047.381053 -1047.201287 0.0008284152124 0.2183461829 0.02343844764 0.005488672572 + 1002 217 5415.868678 -1047.38123 -1047.201326 0.0008290516139 0.2156199537 0.01731841477 0.005562796381 + 1003 217 5415.868678 -1047.381493 -1047.20132 0.000830291979 0.2118044923 0.03172999738 0.00583111253 + 1004 217 5415.868678 -1048.240055 -1048.350803 0.0005103567329 0.6949682005 0.3293338275 0.009793557103 + 1005 217 5415.868678 -1048.245542 -1048.353641 0.0004981504694 0.5076523872 0.1576327256 0.00963717019 + 1006 217 5415.868678 -1048.24619 -1048.353731 0.0004955801019 0.4990509481 0.1782837436 0.009645860352 + 1007 217 5415.868678 -1048.248432 -1048.354993 0.0004910659812 0.4917378228 0.1279739886 0.009725809791 + 1008 217 5415.868678 -1048.251105 -1048.355858 0.000482731916 0.5298452808 0.1748097437 0.0100094202 + 1009 217 5415.868678 -1048.50372 -1048.645441 0.0006530908474 0.3847457174 0.2062737777 0.006880324386 + 1010 217 5415.868678 -1048.504818 -1048.646427 0.0006525755405 0.2836051326 0.102252127 0.006451389089 + 1011 217 5415.868678 -1048.50481 -1048.646423 0.0006525944499 0.2863294754 0.1082905235 0.00644669009 + 1012 217 5415.868678 -1048.50508 -1048.646912 0.0006536044241 0.2828610168 0.082360134 0.006426007458 + 1013 217 5415.868678 -1048.505228 -1048.647309 0.000654748938 0.2972917242 0.1221519993 0.006469887368 + 1014 217 5415.868678 -1048.505539 -1048.647665 0.0006549594791 0.2874349494 0.1072878071 0.006444504691 +# s_aIn.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1015 64 1604.70183 -304.1344985 -304.1183733 0.0002519564825 1.749334403 2.305478012 0.04370517936 + 1016 64 1604.70183 -304.3455957 -304.3336151 0.000187197083 0.2407789422 0.2453241073 0.00948455464 + 1017 64 1604.70183 -304.3495605 -304.3359385 0.0002128443137 0.2468210145 0.297290712 0.009527666116 + 1018 64 1604.70183 -304.3547481 -304.3410358 0.0002142550166 0.1945704879 0.1889651571 0.006505656264 + 1019 64 1604.70183 -304.3562617 -304.3415103 0.0002304906688 0.201992385 0.2390069121 0.007672375572 + 1020 64 1604.70183 -304.360348 -304.3453396 0.0002345076039 0.1577315886 0.1580702694 0.006218341942 + 1021 64 1604.70183 -304.3616965 -304.345879 0.0002471491169 0.1714829477 0.2095346853 0.007406917758 + 1022 64 1604.70183 -304.3644115 -304.3486891 0.000245661614 0.1291372052 0.1167269161 0.005541042787 + 1023 64 1604.70183 -304.3644965 -304.3486878 0.0002470107181 0.1302909767 0.1257882307 0.005772845361 + 1024 64 1604.70183 -304.3656537 -304.3496753 0.0002496625479 0.1172936329 0.08656506058 0.004633844447 + 1025 64 1604.70183 -304.3657279 -304.3496649 0.0002509833095 0.1200383247 0.09839553946 0.004724165516 + 1026 64 1604.70183 -304.2527196 -304.2685389 0.000247176143 0.7260044072 0.7739179453 0.01990777489 + 1027 64 1604.70183 -304.3666396 -304.35005 0.0002592122214 0.1024644679 0.05548809965 0.004376678459 + 1028 64 1604.70183 -304.3666684 -304.3500317 0.0002599485632 0.1025450236 0.05817914918 0.004415798075 + 1029 64 1604.70183 -304.3670942 -304.3500689 0.0002660196824 0.0934761195 0.04746432576 0.004810184962 + 1030 64 1604.70183 -304.3671362 -304.350039 0.0002671432172 0.0934087116 0.05392276555 0.004921406467 + 1031 64 1604.70183 -304.3673863 -304.3501572 0.00026920513 0.09340655044 0.04149611324 0.004658473144 + 1032 64 1604.70183 -304.3676038 -304.3500998 0.0002734989695 0.1011344967 0.06573590905 0.004835265669 + 1033 64 1604.70183 -304.3677752 -304.3502019 0.00027458393 0.09785763413 0.04268446609 0.004415261542 + 1034 64 1604.70183 -304.3679111 -304.3501966 0.000276788578 0.09832997742 0.03759303824 0.004305121492 + 1035 64 1604.70183 -304.368051 -304.3502444 0.0002782282431 0.09501560498 0.0266449967 0.004159151131 + 1036 64 1604.70183 -304.3682365 -304.3502394 0.0002812043494 0.09229327827 0.03983014607 0.004316636257 + 1037 64 1604.70183 -304.2664002 -304.2786375 0.0001912088357 0.6084467757 0.6274608625 0.01769244826 + 1038 64 1604.70183 -304.3683469 -304.3502727 0.0002824096582 0.09001832862 0.03407361622 0.00427228947 + 1039 64 1604.70183 -304.3685896 -304.350279 0.0002861026001 0.08593978776 0.03649228113 0.004466981231 + 1040 64 1604.70183 -304.3686215 -304.3503264 0.0002858619913 0.08629985165 0.02060734287 0.00422748587 + 1041 64 1604.70183 -304.368618 -304.3503244 0.0002858377261 0.08834826739 0.02262962547 0.004206345821 + 1042 64 1604.70183 -304.2822847 -304.2930629 0.0001684087327 0.5084630059 0.4591655993 0.01446133526 + 1043 64 1604.70183 -304.3019132 -304.302465 8.622699103e-06 0.4333781258 0.5271467328 0.01820212097 + 1044 64 1604.70183 -304.3148793 -304.3134536 2.227781325e-05 0.349748329 0.3510297438 0.01381198004 + 1045 64 1604.70183 -304.3249749 -304.3167565 0.0001284128707 0.3248746603 0.3867991703 0.01424440986 + 1046 64 1604.70183 -304.3332303 -304.3243676 0.000138479231 0.2735707693 0.2703584674 0.01093853841 + 1047 64 1604.70183 -304.3388808 -304.3264944 0.0001935382588 0.2936059376 0.3661117953 0.01282997112 + 1048 64 1604.70183 -304.2681269 -304.2154142 0.0008236353092 1.378216112 1.908531017 0.03422357095 + 1049 64 1604.70183 -304.3654864 -304.3466019 0.0002950696748 0.1442801216 0.1267964189 0.005019779797 + 1050 64 1604.70183 -304.3656299 -304.346789 0.0002943889188 0.1445033192 0.1407880367 0.005535082886 + 1051 64 1604.70183 -304.3668851 -304.3482432 0.0002912790591 0.1137677724 0.08364019503 0.004695501236 + 1052 64 1604.70183 -304.3672516 -304.3484492 0.0002937867004 0.111187152 0.1088728733 0.005385410613 + 1053 64 1604.70183 -304.3680762 -304.3493906 0.0002919615896 0.09562023309 0.07352911164 0.005127241536 + 1054 64 1604.70183 -304.3683042 -304.3495352 0.0002932655044 0.09813331706 0.094011125 0.005706246098 + 1055 64 1604.70183 -304.3686541 -304.3501963 0.000288401863 0.08826016269 0.03544713083 0.004533864925 + 1056 64 1604.70183 -304.3686523 -304.3502027 0.0002882741811 0.08903753933 0.03877790682 0.004536567702 + 1057 64 1604.70183 -304.368639 -304.3502773 0.0002869021208 0.08840039281 0.02709318802 0.004230669483 + 1058 64 1604.70183 -304.3686513 -304.350282 0.000287020601 0.08779450549 0.02146921678 0.004209599705 + 1059 64 1604.70183 -304.3426761 -304.3175555 0.0003925088275 0.424237462 0.5662425474 0.01192431964 + 1060 64 1604.70183 -304.3483513 -304.3233002 0.0003914234994 0.3323698449 0.4481290039 0.01252754765 + 1061 64 1604.70183 -304.3539029 -304.3306785 0.0003628817274 0.2345071087 0.2795396786 0.009256708383 + 1062 64 1604.70183 -304.3570486 -304.3336518 0.0003655751579 0.2026289788 0.2667651444 0.009127825661 + 1063 64 1604.70183 -304.3594597 -304.3370519 0.0003501233406 0.1701403842 0.1924812547 0.007460418729 + 1064 64 1604.70183 -304.3614021 -304.3391477 0.0003477238977 0.175252321 0.2418722263 0.009095412896 + 1065 64 1604.70183 -304.3632109 -304.342178 0.0003286395191 0.1518067074 0.1716629176 0.006869159906 + 1066 64 1604.70183 -304.3640317 -304.3442946 0.0003083906845 0.1763654305 0.2018779887 0.006555799695 + 1067 64 1604.70183 -304.2822643 -304.2640743 0.0002842179288 1.041627347 1.396101735 0.02327952338 + 1068 64 1604.70183 -304.3588203 -304.3490246 0.0001530577353 0.14543516 0.09932478683 0.005363049361 + 1069 64 1604.70183 -304.3603689 -304.3488221 0.0001804179267 0.1468785952 0.1438079047 0.006550444189 + 1070 64 1604.70183 -304.3619196 -304.349352 0.0001963685709 0.128026665 0.09614615623 0.00553640731 + 1071 64 1604.70183 -304.3635298 -304.3493327 0.0002218299142 0.1174674217 0.0925277669 0.005063583774 + 1072 64 1604.70183 -304.3642936 -304.3496936 0.0002281253672 0.1117531776 0.06338859632 0.004656731768 + 1073 64 1604.70183 -304.3649468 -304.3497312 0.0002377442639 0.1180167311 0.08614316355 0.005100117882 + 1074 64 1604.70183 -304.3653557 -304.3500268 0.0002395142767 0.1071890177 0.06542982386 0.004815481849 + 1075 64 1604.70183 -304.3653284 -304.3500416 0.000238855671 0.106607007 0.05506129626 0.004674388806 + 1076 64 1604.70183 -304.3656873 -304.3502275 0.0002415581236 0.1028618114 0.04561884242 0.004556349514 + 1077 64 1604.70183 -304.3663282 -304.3502694 0.0002509197777 0.1036372163 0.08354333774 0.005328071511 + 1078 64 1604.70183 -304.3289746 -304.326355 4.093066095e-05 0.4865931699 0.578792049 0.0100915007 + 1079 64 1604.70183 -304.3664866 -304.3503325 0.0002524067641 0.1019448882 0.0724799242 0.005079438009 + 1080 64 1604.70183 -304.3668529 -304.3503793 0.0002573996578 0.1004247094 0.05049620186 0.004506361144 + 1081 64 1604.70183 -304.3669166 -304.3504279 0.0002576353492 0.09860623765 0.04120066338 0.004422788025 + 1082 64 1604.70183 -304.3670399 -304.3504582 0.0002590895453 0.0964635862 0.0366293139 0.004466686174 + 1083 64 1604.70183 -304.3671215 -304.3504801 0.0002600212304 0.09495580699 0.02817199712 0.004380199068 + 1084 64 1604.70183 -304.3672766 -304.350421 0.0002633689727 0.09551239303 0.04689948858 0.004611712158 + 1085 64 1604.70183 -304.3673223 -304.3504164 0.0002641536115 0.09524386892 0.04395007538 0.004512320842 + 1086 64 1604.70183 -304.3674378 -304.3503903 0.0002663671792 0.09499899341 0.03544340682 0.004303692487 + 1087 64 1604.70183 -304.3674628 -304.3504112 0.0002664301633 0.0944358208 0.02819657383 0.004213048746 + 1088 64 1604.70183 -304.3674979 -304.3504197 0.0002668465709 0.09553843363 0.03228016109 0.004270501986 + 1089 64 1604.70183 -304.3379622 -304.3352632 4.217142957e-05 0.3622744586 0.450703478 0.01065632921 + 1090 64 1604.70183 -304.3449297 -304.3426703 3.530217678e-05 0.2534348689 0.269858148 0.00741065059 + 1091 64 1604.70183 -304.348891 -304.3449414 6.17120765e-05 0.2130354135 0.2579784508 0.008537236182 + 1092 64 1604.70183 -304.3518514 -304.34731 7.095898326e-05 0.1754346926 0.1648922505 0.006741610567 + 1093 64 1604.70183 -304.3539864 -304.3474875 0.0001015456241 0.1684155748 0.1803554071 0.007554339091 + 1094 64 1604.70183 -304.3559018 -304.3485934 0.0001141943725 0.1504383989 0.1129201486 0.005979242245 + 1095 64 1604.70183 -304.3569888 -304.3483492 0.0001349938821 0.1598467657 0.1350301486 0.005735289886 + 1096 64 1604.70183 -304.1774394 -304.200768 0.0003645092308 1.479920048 1.819144301 0.03262790943 + 1097 64 1604.70183 -304.3343444 -304.3500865 0.0002459714997 0.2300994719 0.1781286592 0.007706058792 + 1098 64 1604.70183 -304.3397872 -304.3487458 0.0001399768671 0.2450627155 0.2557877428 0.00812699859 + 1099 64 1604.70183 -304.3456493 -304.3497132 6.349815491e-05 0.2025715612 0.1685316444 0.006692316469 + 1100 64 1604.70183 -304.3514732 -304.3482204 5.082434557e-05 0.1809095013 0.1810683098 0.007586108654 + 1101 64 1604.70183 -304.3550427 -304.3489849 9.465335483e-05 0.1559804282 0.1209871218 0.005420032904 + 1102 64 1604.70183 -304.3573846 -304.348199 0.0001435247695 0.1698840519 0.1869501129 0.00678711946 + 1103 64 1604.70183 -304.3599137 -304.3488678 0.0001725930059 0.1519644694 0.1442073789 0.005730502345 + 1104 64 1604.70183 -304.3629744 -304.34865 0.0002238194359 0.1484483158 0.1459071245 0.005606533139 + 1105 64 1604.70183 -304.3646409 -304.3497252 0.0002330585778 0.1197236178 0.08860906191 0.004806666928 + 1106 64 1604.70183 -304.3655857 -304.3498542 0.0002458046873 0.1164079776 0.1194539436 0.005195317556 + 1107 64 1604.70183 -304.2579039 -304.3035592 0.00071336408 0.6691804209 0.7503816521 0.01475769138 + 1108 64 1604.70183 -304.3666947 -304.3503282 0.0002557271716 0.09874272799 0.0588052323 0.004569381062 + 1109 64 1604.70183 -304.3668911 -304.3502574 0.0002599018332 0.0997521767 0.06564837125 0.0047147226 + 1110 64 1604.70183 -304.3672192 -304.3502904 0.000264513029 0.09604402057 0.04628024245 0.004558324111 + 1111 64 1604.70183 -304.3672979 -304.3502211 0.000266825521 0.09776308128 0.05833414675 0.004810030121 + 1112 64 1604.70183 -304.3675715 -304.3503077 0.0002697467221 0.09401834933 0.03940909731 0.00437467036 + 1113 64 1604.70183 -304.3677237 -304.3502268 0.0002733891097 0.0963703529 0.05597878554 0.004401908154 + 1114 64 1604.70183 -304.3679354 -304.3503044 0.0002754853062 0.09483963747 0.03320318545 0.004177560356 + 1115 64 1604.70183 -304.3679918 -304.3502741 0.0002768401302 0.09642719797 0.04045773374 0.004337747224 + 1116 64 1604.70183 -304.3681887 -304.3503404 0.0002788790659 0.09278557036 0.02473106492 0.004232577558 + 1117 64 1604.70183 -304.3682886 -304.3503155 0.0002808292651 0.09258938619 0.03600013931 0.00432328562 + 1118 64 1604.70183 -304.2702127 -304.3154027 0.0007060935251 0.5908061049 0.6793914655 0.0148771791 + 1119 64 1604.70183 -304.3684432 -304.3503299 0.000283020423 0.08821502204 0.02419966905 0.004220537708 + 1120 64 1604.70183 -304.3684472 -304.3503274 0.0002831216221 0.08814860772 0.02469985988 0.004227247156 + 1121 64 1604.70183 -304.2874281 -304.3327701 0.0007084691837 0.4418742715 0.4354527263 0.01063795698 + 1122 64 1604.70183 -304.2993682 -304.3397328 0.0006306963656 0.4025246557 0.4426639499 0.01175052319 + 1123 64 1604.70183 -304.3100242 -304.3467402 0.0005736865762 0.3169518244 0.2665571133 0.008863536475 + 1124 64 1604.70183 -304.3172497 -304.3468491 0.0004624909978 0.2912648409 0.284577944 0.01013896307 + 1125 64 1604.70183 -304.3236271 -304.3493543 0.0004019871097 0.247525583 0.1894246511 0.008848054915 + 1126 64 1604.70183 -304.3282286 -304.3482961 0.0003135546287 0.2514295826 0.2496174364 0.009614947106 + 1127 64 1604.70183 -304.3270164 -304.2953059 0.0004954771084 0.8446229422 1.159131838 0.01752142069 + 1128 64 1604.70183 -304.3592805 -304.3391168 0.0003150575227 0.373183626 0.4811979703 0.007815462266 + 1129 64 1604.70183 -304.3659914 -304.346488 0.0003047416259 0.2096796177 0.2926965945 0.008737072196 + 1130 64 1604.70183 -304.3682043 -304.3494364 0.0002932491187 0.1162592778 0.1251155094 0.005687783302 + 1131 64 1604.70183 -304.3687007 -304.3497882 0.0002955071234 0.09114048787 0.1004341895 0.005699820832 + 1132 64 1604.70183 -304.3688077 -304.3501299 0.0002918415135 0.0806825865 0.04727131497 0.004746571711 + 1133 64 1604.70183 -304.3687756 -304.3501685 0.0002907363727 0.08109160904 0.04241239203 0.004636630417 + 1134 64 1604.70183 -304.3687072 -304.3502635 0.0002881823877 0.08492983238 0.02432923322 0.004377254916 + 1135 64 1604.70183 -304.3685918 -304.3503013 0.0002857893862 0.09106049059 0.02105703398 0.004188229132 +# s_aP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1136 64 1604.70183 -309.5777032 -309.5645615 0.0002053393288 0.6834400777 1.174034422 0.03866147743 + 1137 64 1604.70183 -309.6334212 -309.6192877 0.0002208364055 0.4465649338 0.2107551128 0.01476889944 + 1138 64 1604.70183 -309.6507703 -309.6178884 0.0005137806116 0.6006782804 0.3533983686 0.01559935321 + 1139 64 1604.70183 -309.6941593 -309.6208873 0.00114487513 0.9276013844 0.8490534251 0.02071615257 + 1140 64 1604.70183 -309.7979238 -309.7123879 0.001336498381 1.424228187 1.843144508 0.03395945421 + 1141 64 1604.70183 -309.8330156 -309.7689498 0.001001028101 1.601150842 2.44211318 0.06464214008 + 1142 64 1604.70183 -309.8617196 -309.8072173 0.0008515984501 1.557467193 2.164385201 0.04448453065 + 1143 64 1604.70183 -309.8715378 -309.8197081 0.0008098385545 1.552132319 2.255019865 0.05441619809 + 1144 64 1604.70183 -309.8733819 -309.8236384 0.0007772409751 1.557819581 2.203594228 0.04944271476 + 1145 64 1604.70183 -309.8735578 -309.8238835 0.0007761603859 1.557313872 2.20362982 0.04950999261 + 1146 64 1604.70183 -309.8740539 -309.8245826 0.0007729890516 1.555903591 2.203531171 0.0497024944 + 1147 64 1604.70183 -309.6010453 -309.6085506 0.0001172696693 0.3863922592 0.5078419856 0.02171016302 + 1148 64 1604.70183 -309.8750118 -309.8258097 0.0007687836044 1.55271619 2.20380512 0.05011784282 + 1149 64 1604.70183 -309.8764077 -309.8275635 0.0007631913741 1.54633483 2.20431713 0.05091057754 + 1150 64 1604.70183 -309.8772896 -309.828368 0.0007644007942 1.533790028 2.20988047 0.05251740869 + 1151 64 1604.70183 -309.8770558 -309.8282987 0.0007618292895 1.541431938 2.205565897 0.05151548331 + 1152 64 1604.70183 -309.8777093 -309.8292816 0.0007566818361 1.538650243 2.200711234 0.05137007245 + 1153 64 1604.70183 -309.8796458 -309.8322164 0.0007410847213 1.530376912 2.185999735 0.05095057731 + 1154 64 1604.70183 -309.8835214 -309.8380237 0.0007109007105 1.513604984 2.156043025 0.05008854142 + 1155 64 1604.70183 -309.8911126 -309.8493878 0.0006519495995 1.48025854 2.094604659 0.04827445456 + 1156 64 1604.70183 -309.9057231 -309.8711276 0.0005405546291 1.413924708 1.974304378 0.04475694665 + 1157 64 1604.70183 -309.9326905 -309.9105879 0.0003453522359 1.282795104 1.739494388 0.03909586707 + 1158 64 1604.70183 -309.6050774 -309.6153095 0.0001598762135 0.3257813505 0.3247832504 0.01611071313 + 1159 64 1604.70183 -309.977415 -309.9735887 5.978652174e-05 1.031265328 1.308701431 0.03032882773 + 1160 64 1604.70183 -310.028986 -310.0361345 0.0001116954503 0.6689610598 0.8981766384 0.02505568215 + 1161 64 1604.70183 -310.0336342 -310.0386054 7.76754823e-05 0.6480090117 0.9679520871 0.02880439287 + 1162 64 1604.70183 -310.0434758 -310.0539583 0.0001637895501 0.5970450161 0.8749575048 0.02620802947 + 1163 64 1604.70183 -310.0668792 -310.0904039 0.0003675727105 0.4788929156 0.6430068668 0.01877273694 + 1164 64 1604.70183 -310.0862421 -310.1198924 0.000525786248 0.5088550562 0.6616123356 0.01917611005 + 1165 64 1604.70183 -310.0990403 -310.1379828 0.0006084773785 0.4233840646 0.4935629591 0.01240320014 + 1166 64 1604.70183 -310.1153545 -310.1566017 0.0006444876654 0.3651903406 0.5032513707 0.01669224071 + 1167 64 1604.70183 -310.125052 -310.1695802 0.0006957531357 0.270971836 0.2617804208 0.009417090232 + 1168 64 1604.70183 -310.127846 -310.1723392 0.0006952070749 0.2790430641 0.2705581096 0.009847922476 + 1169 64 1604.70183 -309.6080242 -309.6183459 0.0001612767713 0.3020183009 0.2305600362 0.01374122583 + 1170 64 1604.70183 -310.1323747 -310.1769834 0.0006970121506 0.2064065388 0.170313541 0.007023683745 + 1171 64 1604.70183 -310.1349208 -310.1787788 0.0006852811055 0.1762532226 0.1972305034 0.007077135986 + 1172 64 1604.70183 -310.1375838 -310.1815303 0.0006866645857 0.1370176219 0.1251851177 0.005726564461 + 1173 64 1604.70183 -310.1384256 -310.1820678 0.0006819102895 0.1467385177 0.1585959534 0.006435514711 + 1174 64 1604.70183 -310.1403525 -310.1841624 0.0006845305595 0.1242756623 0.09967902361 0.005540244129 + 1175 64 1604.70183 -310.1410783 -310.1846642 0.0006810298392 0.1299523323 0.1273746281 0.006159664364 + 1176 64 1604.70183 -310.1422831 -310.1859281 0.0006819533708 0.0937006069 0.07082877443 0.004984637247 + 1177 64 1604.70183 -310.1423451 -310.1859591 0.000681468407 0.09510381105 0.08070849483 0.004954353439 + 1178 64 1604.70183 -310.1426755 -310.1863376 0.0006822197817 0.08681883465 0.04493171576 0.004778629152 + 1179 64 1604.70183 -310.1426646 -310.1863486 0.0006825631555 0.08549591387 0.03516103194 0.004652638368 + 1180 64 1604.70183 -309.6114216 -309.6188774 0.0001164969204 0.3058863063 0.2627178404 0.01430271499 + 1181 64 1604.70183 -310.1428018 -310.1864675 0.0006822769334 0.08372095498 0.025736163 0.00453725522 + 1182 64 1604.70183 -310.1428787 -310.1865067 0.0006816868825 0.08527991019 0.0378189683 0.00460568588 + 1183 64 1604.70183 -310.1429797 -310.1865935 0.0006814657391 0.08149725078 0.02376550031 0.00434850789 + 1184 64 1604.70183 -310.1430553 -310.1866387 0.0006809916862 0.07971445183 0.02528965919 0.004233622778 + 1185 64 1604.70183 -310.1431433 -310.1866817 0.0006802885 0.07595019666 0.01685182506 0.004121080076 + 1186 64 1604.70183 -310.143205 -310.1866935 0.0006795072734 0.07356966195 0.02352505679 0.004139823576 + 1187 64 1604.70183 -309.6154868 -309.6208955 8.451102974e-05 0.2820198466 0.1627840742 0.01259008341 + 1188 64 1604.70183 -309.6191892 -309.6203363 1.792263192e-05 0.3049142953 0.1825192619 0.01324054635 + 1189 64 1604.70183 -309.6230869 -309.620892 3.429641949e-05 0.3343303114 0.1336064543 0.01317819505 + 1190 64 1604.70183 -309.6283683 -309.6193699 0.0001406002336 0.4019379697 0.2090184596 0.01490104806 + 1191 64 1604.70183 -310.0321099 -310.0309165 1.86473987e-05 0.7147561602 0.8565470368 0.02653575411 + 1192 64 1604.70183 -310.060662 -310.0664563 9.053637473e-05 0.4021589068 0.03680205134 0.02290849755 + 1193 64 1604.70183 -310.060503 -310.0665204 9.402241297e-05 0.3987799687 0.0486802411 0.02319799475 + 1194 64 1604.70183 -310.0595401 -310.0666919 0.0001117464124 0.4053557503 0.02927834268 0.02279233897 + 1195 64 1604.70183 -310.0590383 -310.066714 0.0001199335427 0.4089584915 0.03451481121 0.02264751474 + 1196 64 1604.70183 -310.0586363 -310.066808 0.0001276826253 0.4087705211 0.01985463832 0.0227986575 + 1197 64 1604.70183 -310.0584513 -310.0668162 0.00013070307 0.4090048519 0.02495493993 0.02288347487 + 1198 64 1604.70183 -310.0580685 -310.066846 0.0001371492791 0.4091847557 0.01344916451 0.02303104093 + 1199 64 1604.70183 -310.0580512 -310.0668458 0.0001374155426 0.409177168 0.01412536219 0.02304306721 + 1200 64 1604.70183 -310.0512251 -310.0551585 6.145997979e-05 0.5019992332 0.357326643 0.02317618988 + 1201 64 1604.70183 -310.0570328 -310.0589913 3.060177673e-05 0.4258692293 0.2588645421 0.02415501562 + 1202 64 1604.70183 -310.0589727 -310.0618428 4.484501334e-05 0.4091284099 0.1650632833 0.02315058278 + 1203 64 1604.70183 -310.0600931 -310.0632792 4.978325022e-05 0.4083304153 0.1621634578 0.02223467215 + 1204 64 1604.70183 -310.060956 -310.0647059 5.859289624e-05 0.4004597679 0.1048719784 0.02212463267 + 1205 64 1604.70183 -310.0612334 -310.0654337 6.562971778e-05 0.4022416306 0.11110601 0.02311160486 + 1206 64 1604.70183 -310.0609827 -310.0661409 8.059643951e-05 0.4044796404 0.0545589596 0.0227234083 + 1207 64 1604.70183 -310.060765 -310.066204 8.498441741e-05 0.4072248654 0.05988659423 0.02260929338 +# s_aa.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1208 64 1604.70183 -306.8694252 -306.8765446 0.0001112410853 1.273677454 1.550741673 0.02661390837 + 1209 64 1604.70183 -306.9508516 -306.9635484 0.0001983869449 0.3618107772 0.08313926166 0.01943347518 + 1210 64 1604.70183 -306.9506918 -306.9641139 0.0002097204029 0.3582906755 0.04751845787 0.01877015744 + 1211 64 1604.70183 -306.9504625 -306.9642579 0.000215552235 0.3585307098 0.05885677407 0.01834079869 + 1212 64 1604.70183 -306.9502392 -306.9645616 0.000223788051 0.3587334733 0.03569772073 0.01804913211 + 1213 64 1604.70183 -306.9500406 -306.9646359 0.0002280516175 0.3600740981 0.04336334878 0.01805264112 + 1214 64 1604.70183 -306.9500291 -306.9647287 0.0002296815694 0.3608257155 0.02612272166 0.01824367202 + 1215 64 1604.70183 -306.9500044 -306.9647237 0.0002299896058 0.3613517522 0.03123046945 0.01827836317 + 1216 64 1604.70183 -306.9502832 -306.9647937 0.0002267265254 0.3588299785 0.01837334842 0.01837289166 + 1217 64 1604.70183 -306.950381 -306.9647952 0.000225221797 0.3581175156 0.02338071211 0.01842580699 + 1218 64 1604.70183 -306.9308239 -306.9489638 0.0002834350512 0.5700281496 0.4964505719 0.01439035785 + 1219 64 1604.70183 -306.9395181 -306.95465 0.0002364369684 0.4525532716 0.3360787319 0.01609072692 + 1220 64 1604.70183 -306.9443862 -306.9587198 0.0002239617801 0.3939011215 0.1913594238 0.01649350176 + 1221 64 1604.70183 -306.9476109 -306.9598374 0.0001910397342 0.362286192 0.1824304626 0.01957582433 + 1222 64 1604.70183 -306.9491859 -306.9613685 0.0001903537534 0.351275733 0.1314812763 0.01935562436 + 1223 64 1604.70183 -306.951477 -306.9618848 0.000162621844 0.3435550344 0.191630116 0.02146345228 + 1224 64 1604.70183 -306.9510771 -306.9622122 0.0001739849471 0.3427719377 0.1490140669 0.02004924022 + 1225 64 1604.70183 -306.9511513 -306.9634019 0.0001914166877 0.3512996548 0.07684625941 0.01945414086 +# s_iIn.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1226 65 1604.70183 -308.1308656 -307.9990581 0.002027808169 3.312358129 3.441754242 0.03974328903 + 1227 65 1604.70183 -308.4935077 -308.4144059 0.001216950455 0.2204746211 0.08997623964 0.01140787215 + 1228 65 1604.70183 -308.493964 -308.4146382 0.00122039707 0.2242597828 0.1092471882 0.0117793535 + 1229 65 1604.70183 -308.4946624 -308.4154013 0.001219402251 0.2216749387 0.06911367211 0.0112958167 + 1230 65 1604.70183 -308.4949721 -308.415618 0.00122083348 0.2263222867 0.08345509896 0.01117642419 + 1231 65 1604.70183 -308.4956655 -308.4161263 0.001223680138 0.2216498002 0.05432206118 0.01121938548 + 1232 65 1604.70183 -308.4959321 -308.4162335 0.001226132502 0.2225245932 0.06705929869 0.01146979478 + 1233 65 1604.70183 -308.4964861 -308.4165185 0.001230271527 0.2191140119 0.04128920457 0.01133223525 + 1234 65 1604.70183 -308.4965166 -308.41652 0.001230717188 0.2193697587 0.04492898089 0.0113556754 + 1235 65 1604.70183 -308.4969748 -308.4167061 0.001234902225 0.2186184326 0.03427145373 0.01127119188 + 1236 65 1604.70183 -308.497109 -308.4167327 0.001236558333 0.2193059385 0.04208936552 0.01127431555 + 1237 65 1604.70183 -308.4112135 -308.3156704 0.00146989468 0.8674572204 1.095651338 0.02566664461 + 1238 65 1604.70183 -308.4976901 -308.4169299 0.001242464643 0.2175999269 0.03151013935 0.01107750138 + 1239 65 1604.70183 -308.4978286 -308.416954 0.001244224368 0.2176249533 0.03865944535 0.01106188349 + 1240 65 1604.70183 -308.4985279 -308.4170952 0.001252810329 0.2144352857 0.0222460715 0.01104828823 + 1241 65 1604.70183 -308.4987972 -308.4171212 0.001256553643 0.2138024803 0.02719889895 0.01110933892 + 1242 65 1604.70183 -308.4992879 -308.4171286 0.001263989709 0.2090579699 0.0194709944 0.01102870742 + 1243 65 1604.70183 -308.4992127 -308.4171356 0.001262725255 0.209591013 0.01523572781 0.01100922781 + 1244 65 1604.70183 -308.4187415 -308.3230075 0.001472830751 0.8520356136 1.126599892 0.02668015716 + 1245 65 1604.70183 -308.4532514 -308.3701717 0.001278148597 0.5532575459 0.648593671 0.01694048704 + 1246 65 1604.70183 -308.4665046 -308.3853208 0.001248981955 0.5226857641 0.6385477863 0.01537473856 + 1247 65 1604.70183 -308.4811748 -308.4029863 0.001202899287 0.3495981949 0.3442512187 0.01168365309 + 1248 65 1604.70183 -308.4863462 -308.4075278 0.001212590428 0.337452666 0.3449502837 0.01285148809 + 1249 65 1604.70183 -308.4914541 -308.4127166 0.001211345595 0.2380927141 0.1481680844 0.01142475456 + 1250 65 1604.70183 -308.4922914 -308.4130973 0.001218370614 0.2321845286 0.1597902756 0.011667497 + 1251 65 1604.70183 -308.6418412 -308.6167958 0.0003853138938 2.581750098 2.852768231 0.04013552544 + 1252 65 1604.70183 -308.8919996 -308.9170738 0.0003857580272 0.3642872701 0.1352086416 0.01983897055 + 1253 65 1604.70183 -308.8916346 -308.9177141 0.0004012220841 0.3754133051 0.1628826239 0.02023037015 + 1254 65 1604.70183 -308.8914948 -308.9193611 0.0004287122037 0.3542761004 0.08820903018 0.01950663883 + 1255 65 1604.70183 -308.8909061 -308.9195378 0.0004404877336 0.3596571649 0.107968378 0.01950310014 + 1256 65 1604.70183 -308.8900807 -308.920185 0.0004631424682 0.3606808621 0.06171824913 0.01884812946 + 1257 65 1604.70183 -308.8899661 -308.9201947 0.0004650556212 0.3613295321 0.06652360994 0.01884950679 + 1258 65 1604.70183 -308.8896592 -308.9204921 0.0004743516253 0.3607807693 0.03993431489 0.01866303703 + 1259 65 1604.70183 -308.8894952 -308.920519 0.000477288366 0.3617405885 0.04802080375 0.0186907966 + 1260 65 1604.70183 -308.8893036 -308.9206738 0.0004826180517 0.3579000371 0.03157448802 0.01875857584 + 1261 65 1604.70183 -308.8892444 -308.9206785 0.0004836022626 0.3577070621 0.03684938922 0.01880526673 + 1262 65 1604.70183 -308.8384488 -308.8525904 0.0002175637884 0.8208289276 0.8898080397 0.02462628454 + 1263 65 1604.70183 -308.8889471 -308.9207652 0.0004895084356 0.3576700786 0.0258968568 0.01864667858 + 1264 65 1604.70183 -308.8888265 -308.920767 0.0004913931993 0.3579593996 0.03383547696 0.0186061564 + 1265 65 1604.70183 -308.888483 -308.920822 0.0004975232722 0.3597031519 0.0173254023 0.01857218214 + 1266 65 1604.70183 -308.8884445 -308.9208223 0.0004981200004 0.3600013092 0.0181348984 0.01857657975 + 1267 65 1604.70183 -308.8502657 -308.8649401 0.0002257592317 0.7440502763 0.8198898761 0.02452795154 + 1268 65 1604.70183 -308.8712194 -308.8899041 0.0002874577168 0.5404206322 0.4426657752 0.02156610049 + 1269 65 1604.70183 -308.88007 -308.8965266 0.0002531785105 0.4751324312 0.4287734665 0.02344123901 + 1270 65 1604.70183 -308.8859088 -308.9050188 0.0002939998762 0.4105580786 0.2665119179 0.02196528973 + 1271 65 1604.70183 -308.8878657 -308.9083473 0.0003151012009 0.4489010697 0.3056093386 0.02181889349 + 1272 65 1604.70183 -308.8908215 -308.9130965 0.0003426931828 0.3835503671 0.1844420899 0.02024105552 + 1273 65 1604.70183 -308.8913466 -308.9140188 0.0003488028437 0.3714742918 0.2282513436 0.02016757426 + 1274 65 1604.70183 -309.4100325 -309.3691182 0.0006294521191 1.594805808 2.020276788 0.0413871142 + 1275 65 1604.70183 -309.5176246 -309.5146967 4.504451094e-05 0.3583991442 0.06118717011 0.01847011255 + 1276 65 1604.70183 -309.5178212 -309.5148047 4.640708009e-05 0.3618685157 0.07058777014 0.01860793031 + 1277 65 1604.70183 -309.5186971 -309.5151345 5.480838201e-05 0.3455821078 0.04201719477 0.01840661412 + 1278 65 1604.70183 -309.5191682 -309.5152025 6.100976161e-05 0.3389297372 0.0580625214 0.01844818788 + 1279 65 1604.70183 -309.5197697 -309.5154343 6.669906204e-05 0.3343301046 0.03531064522 0.01814208046 + 1280 65 1604.70183 -309.5200197 -309.5154715 6.997241555e-05 0.3332897678 0.04223218265 0.01797349509 + 1281 65 1604.70183 -309.5201919 -309.5156045 7.05759528e-05 0.3359211242 0.02606522271 0.01774668842 + 1282 65 1604.70183 -309.5202272 -309.5156119 7.100431273e-05 0.3374566553 0.03465477955 0.01771615137 + 1283 65 1604.70183 -309.5205576 -309.5156876 7.492275636e-05 0.3412386891 0.02432195266 0.01788631689 + 1284 65 1604.70183 -309.5205491 -309.5156871 7.479970682e-05 0.3410531198 0.02398627549 0.01786736625 + 1285 65 1604.70183 -309.4925408 -309.4863816 9.475695282e-05 0.5945664161 0.6088466764 0.02083871171 + 1286 65 1604.70183 -309.4973357 -309.4925326 7.389518297e-05 0.5658787133 0.5367648908 0.02032573503 + 1287 65 1604.70183 -309.5069 -309.503522 5.196910251e-05 0.4441259499 0.3010106009 0.01906076966 + 1288 65 1604.70183 -309.5114036 -309.5069551 6.843913388e-05 0.3995386666 0.2862146586 0.02032920492 + 1289 65 1604.70183 -309.5147317 -309.5108334 5.997422416e-05 0.3537699265 0.1736893616 0.01911768237 + 1290 65 1604.70183 -309.5164994 -309.5124736 6.193628131e-05 0.3505430747 0.1747690184 0.01979343044 + 1291 65 1604.70183 -309.5170385 -309.513947 4.756199699e-05 0.351136184 0.09145900731 0.01872735191 + 1292 65 1604.70183 -309.5169578 -309.5140637 4.452380965e-05 0.3582184917 0.1055625178 0.01853919209 + 1293 65 1604.70183 -309.0601129 -308.9876108 0.001115417968 3.165768953 3.369528918 0.05173340488 + 1294 65 1604.70183 -309.3451205 -309.3185853 0.0004082342582 0.4723921299 0.1300677154 0.02498709328 + 1295 65 1604.70183 -309.345854 -309.318886 0.0004148920897 0.470005331 0.1593159524 0.02524409125 + 1296 65 1604.70183 -309.3467764 -309.3207419 0.0004005310106 0.468930475 0.1009829002 0.02510440437 + 1297 65 1604.70183 -309.3468521 -309.321086 0.0003964017968 0.4743709578 0.1287832777 0.02534758357 + 1298 65 1604.70183 -309.3469912 -309.3223733 0.0003787367655 0.4712810238 0.07485259621 0.02528209628 + 1299 65 1604.70183 -309.3468433 -309.322468 0.0003750046922 0.4736415282 0.08949052748 0.0252677499 + 1300 65 1604.70183 -309.3463816 -309.3230186 0.0003594310378 0.480302664 0.05851577257 0.02518413082 + 1301 65 1604.70183 -309.3461753 -309.3230433 0.0003558772356 0.4833299782 0.06872746543 0.02519709068 + 1302 65 1604.70183 -309.3459244 -309.3233695 0.0003469981656 0.4839339196 0.03873356362 0.02502809669 + 1303 65 1604.70183 -309.3458773 -309.3233729 0.0003462220456 0.4842221831 0.04249452865 0.0250389461 + 1304 65 1604.70183 -309.2955144 -309.2696756 0.0003975191306 0.7262239181 0.6965971345 0.02939402074 + 1305 65 1604.70183 -309.3460797 -309.3234569 0.0003480430428 0.4856660778 0.02794548003 0.02519116054 + 1306 65 1604.70183 -309.346083 -309.3234554 0.0003481168469 0.4856909716 0.02854991492 0.02518874459 + 1307 65 1604.70183 -309.3465674 -309.3235117 0.0003547038957 0.4816064208 0.01648901944 0.02526745281 + 1308 65 1604.70183 -309.3466012 -309.3235109 0.0003552359657 0.481371967 0.01772431779 0.02527762062 + 1309 65 1604.70183 -309.2980467 -309.2717447 0.0004046465666 0.7123303666 0.6965989888 0.02968397915 + 1310 65 1604.70183 -309.3122307 -309.2899774 0.0003423576437 0.5991961605 0.4077923177 0.02635131568 + 1311 65 1604.70183 -309.3198656 -309.2966514 0.0003571420308 0.5683034766 0.392635015 0.02832745092 + 1312 65 1604.70183 -309.3268088 -309.304246 0.0003471205478 0.5310782671 0.2714570542 0.02671814889 + 1313 65 1604.70183 -309.3338875 -309.3094173 0.0003764648719 0.5238592817 0.3024801867 0.0265612085 + 1314 65 1604.70183 -309.3396725 -309.314558 0.0003863770509 0.4907911593 0.1807447293 0.02554464636 + 1315 65 1604.70183 -309.3419368 -309.3156286 0.0004047425221 0.4978849227 0.219559556 0.02536090928 + 1316 65 1604.70183 -309.0601129 -308.9876108 0.001115417968 3.165768953 3.369528918 0.05173340488 + 1317 65 1604.70183 -309.3451205 -309.3185853 0.0004082342582 0.4723921299 0.1300677154 0.02498709328 + 1318 65 1604.70183 -309.345854 -309.318886 0.0004148920897 0.470005331 0.1593159524 0.02524409125 + 1319 65 1604.70183 -309.3467764 -309.3207419 0.0004005310106 0.468930475 0.1009829002 0.02510440437 + 1320 65 1604.70183 -309.3468521 -309.321086 0.0003964017968 0.4743709578 0.1287832777 0.02534758357 + 1321 65 1604.70183 -309.3469912 -309.3223733 0.0003787367655 0.4712810238 0.07485259621 0.02528209628 + 1322 65 1604.70183 -309.3468433 -309.322468 0.0003750046922 0.4736415282 0.08949052748 0.0252677499 + 1323 65 1604.70183 -309.3463816 -309.3230186 0.0003594310378 0.480302664 0.05851577257 0.02518413082 + 1324 65 1604.70183 -309.3461753 -309.3230433 0.0003558772356 0.4833299782 0.06872746543 0.02519709068 + 1325 65 1604.70183 -309.3459244 -309.3233695 0.0003469981656 0.4839339196 0.03873356362 0.02502809669 + 1326 65 1604.70183 -309.3458773 -309.3233729 0.0003462220456 0.4842221831 0.04249452865 0.0250389461 + 1327 65 1604.70183 -309.2955144 -309.2696756 0.0003975191306 0.7262239181 0.6965971345 0.02939402074 + 1328 65 1604.70183 -309.3460797 -309.3234569 0.0003480430428 0.4856660778 0.02794548003 0.02519116054 + 1329 65 1604.70183 -309.346083 -309.3234554 0.0003481168469 0.4856909716 0.02854991492 0.02518874459 + 1330 65 1604.70183 -309.3465674 -309.3235117 0.0003547038957 0.4816064208 0.01648901944 0.02526745281 + 1331 65 1604.70183 -309.3466012 -309.3235109 0.0003552359657 0.481371967 0.01772431779 0.02527762062 + 1332 65 1604.70183 -309.2980467 -309.2717447 0.0004046465666 0.7123303666 0.6965989888 0.02968397915 + 1333 65 1604.70183 -309.3122307 -309.2899774 0.0003423576437 0.5991961605 0.4077923177 0.02635131568 + 1334 65 1604.70183 -309.3198656 -309.2966514 0.0003571420308 0.5683034766 0.392635015 0.02832745092 + 1335 65 1604.70183 -309.3268088 -309.304246 0.0003471205478 0.5310782671 0.2714570542 0.02671814889 + 1336 65 1604.70183 -309.3338875 -309.3094173 0.0003764648719 0.5238592817 0.3024801867 0.0265612085 + 1337 65 1604.70183 -309.3396725 -309.314558 0.0003863770509 0.4907911593 0.1807447293 0.02554464636 + 1338 65 1604.70183 -309.3419368 -309.3156286 0.0004047425221 0.4978849227 0.219559556 0.02536090928 + 1339 65 1604.70183 -308.9588898 -308.9630782 6.443668663e-05 2.692930115 2.800626938 0.0392814272 + 1340 65 1604.70183 -309.1751203 -309.2065215 0.000483095673 0.3894325018 0.138418872 0.02066259421 + 1341 65 1604.70183 -309.1771988 -309.2079046 0.0004723961674 0.368344751 0.1695431883 0.02114212547 + 1342 65 1604.70183 -309.1787119 -309.209983 0.0004810939916 0.3714621888 0.1308716977 0.02051059862 + 1343 65 1604.70183 -309.1788007 -309.2100901 0.0004813753605 0.3768315982 0.1474462682 0.02047667162 + 1344 65 1604.70183 -309.1801625 -309.2120228 0.0004901599576 0.3615354074 0.1313400831 0.01946498831 + 1345 65 1604.70183 -309.1802349 -309.2121515 0.0004910260497 0.3652916249 0.1467476357 0.01934538618 + 1346 65 1604.70183 -309.1817592 -309.2140983 0.000497524333 0.3498274714 0.09611299438 0.01914069878 + 1347 65 1604.70183 -309.18251 -309.2149834 0.0004995916545 0.3469826096 0.1160960545 0.01912621623 + 1348 65 1604.70183 -309.1835237 -309.2164585 0.0005066879454 0.3491971155 0.07866559763 0.01893239027 + 1349 65 1604.70183 -309.1841119 -309.2175399 0.0005142763948 0.3765818741 0.1578762878 0.01915386292 + 1350 65 1604.70183 -309.1412431 -309.1662917 0.0003853624269 0.7111288806 0.7475202955 0.02328863607 + 1351 65 1604.70183 -309.1854811 -309.2177195 0.0004959753993 0.3514904944 0.1872886534 0.01993368389 + 1352 65 1604.70183 -309.185306 -309.218303 0.0005076474881 0.3438815682 0.07405831134 0.01924968343 + 1353 65 1604.70183 -309.1855428 -309.2185313 0.0005075152697 0.3514129629 0.0851505638 0.01918854907 + 1354 65 1604.70183 -309.1855407 -309.2185433 0.0005077323353 0.3474313754 0.06798810227 0.01918589044 + 1355 65 1604.70183 -309.185807 -309.2188022 0.0005076192833 0.3453786575 0.04126023346 0.0192393521 + 1356 65 1604.70183 -309.1858943 -309.218868 0.0005072879192 0.3461368862 0.04668529029 0.01931387178 + 1357 65 1604.70183 -309.1860776 -309.2190464 0.0005072129846 0.3420456384 0.02864289769 0.0195055261 + 1358 65 1604.70183 -309.1861773 -309.2191158 0.0005067474388 0.339671502 0.04103123196 0.01968947854 + 1359 65 1604.70183 -309.1860398 -309.2193034 0.0005117474198 0.3439496504 0.03118479854 0.019533356 + 1360 65 1604.70183 -309.1857615 -309.2194759 0.0005186820112 0.35116792 0.04280295274 0.01931513705 + 1361 65 1604.70183 -309.1452729 -309.1692546 0.0003689488524 0.7076915172 0.7633188526 0.02381514871 + 1362 65 1604.70183 -309.1857493 -309.2196605 0.0005217114194 0.3502797239 0.02997866313 0.019352141 + 1363 65 1604.70183 -309.1857045 -309.2197312 0.0005234885239 0.3508911117 0.03975648274 0.01939151562 + 1364 65 1604.70183 -309.1597875 -309.187105 0.0004202694615 0.48201602 0.3835624808 0.02297946885 + 1365 65 1604.70183 -309.1610921 -309.1882585 0.0004179446454 0.5156414543 0.4423665736 0.02383951605 + 1366 65 1604.70183 -309.1661062 -309.1955048 0.0004522863042 0.4309320505 0.2406913048 0.02219597775 + 1367 65 1604.70183 -309.166661 -309.1967467 0.0004628578954 0.4626176074 0.2826530301 0.02185965529 + 1368 65 1604.70183 -309.1697606 -309.2007993 0.0004775186929 0.4286266943 0.1910941657 0.02109445577 + 1369 65 1604.70183 -309.1719828 -309.2034724 0.0004844556865 0.4291394113 0.2151638473 0.02088102192 +# s_iP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1370 65 1604.70183 -312.1527145 -312.1064156 0.0007122905048 1.12697652 1.657687119 0.03318938831 + 1371 65 1604.70183 -312.2253671 -312.2174988 0.0001210508461 0.2199291056 0.0826119634 0.01227283984 + 1372 65 1604.70183 -312.2254036 -312.2176788 0.0001188429854 0.2207165871 0.09577527079 0.01248465028 + 1373 65 1604.70183 -312.2255993 -312.2184497 0.0001099938156 0.2168234153 0.06132694502 0.01214849066 + 1374 65 1604.70183 -312.2253421 -312.2187629 0.0001012181594 0.2268789726 0.1096795721 0.01214682332 + 1375 65 1604.70183 -312.2256099 -312.2191496 9.938905672e-05 0.2164864525 0.08667491656 0.01222464996 + 1376 65 1604.70183 -312.2256433 -312.2192308 9.865508939e-05 0.214692969 0.04768612191 0.0119895228 + 1377 65 1604.70183 -312.2256772 -312.219395 9.664883325e-05 0.2158175381 0.03276624032 0.01180098105 + 1378 65 1604.70183 -312.2256088 -312.2194334 9.500653536e-05 0.2204981055 0.04507641972 0.01171169306 + 1379 65 1604.70183 -312.22572 -312.2196116 9.397472342e-05 0.2150715204 0.03047486901 0.01180887675 + 1380 65 1604.70183 -312.2257602 -312.2197113 9.306032905e-05 0.2116062515 0.03907189658 0.01201741699 + 1381 65 1604.70183 -312.2048638 -312.1896011 0.0002348110136 0.4337029245 0.5552583025 0.01621327008 + 1382 65 1604.70183 -312.2256327 -312.2198852 8.842348826e-05 0.2166435402 0.02976997141 0.01187493055 + 1383 65 1604.70183 -312.22551 -312.2199516 8.551258955e-05 0.2224625732 0.03952582496 0.01183516305 + 1384 65 1604.70183 -312.2254506 -312.2201631 8.134584274e-05 0.2212357785 0.02648351986 0.01178846906 + 1385 65 1604.70183 -312.2253728 -312.2202301 7.911857823e-05 0.2258868884 0.03554112535 0.01189368706 + 1386 65 1604.70183 -312.225401 -312.220395 7.70158008e-05 0.2233584783 0.02638162014 0.01222838189 + 1387 65 1604.70183 -312.2253875 -312.2204531 7.591525459e-05 0.2246685324 0.03851421937 0.01250262074 + 1388 65 1604.70183 -312.225385 -312.2205957 7.368067229e-05 0.2291991481 0.04015446359 0.01268783288 + 1389 65 1604.70183 -312.2254056 -312.2210001 6.777742558e-05 0.2495186589 0.06125012442 0.01330510234 + 1390 65 1604.70183 -312.2255576 -312.2216823 5.96197099e-05 0.312394202 0.127738152 0.01464996906 + 1391 65 1604.70183 -312.2260476 -312.2225228 5.422730871e-05 0.4811114846 0.2753225514 0.01758794168 + 1392 65 1604.70183 -312.2083822 -312.1960763 0.0001893218359 0.4119130019 0.4721624472 0.01303525404 + 1393 65 1604.70183 -312.2254509 -312.2218095 5.602107428e-05 0.8516900115 0.5851750769 0.02484631592 + 1394 65 1604.70183 -312.2261565 -312.2224637 5.68125628e-05 0.7178116616 0.4696368815 0.02197735201 + 1395 65 1604.70183 -312.215422 -312.205204 0.0001572007618 0.3202102573 0.2948484111 0.01140280715 + 1396 65 1604.70183 -312.219802 -312.2097333 0.0001549026811 0.309940047 0.2698684355 0.01354628258 + 1397 65 1604.70183 -312.2227562 -312.2134778 0.0001427452338 0.2393799868 0.1535766773 0.01207708746 + 1398 65 1604.70183 -312.2238237 -312.2147912 0.0001389612929 0.2490464401 0.1627557782 0.01241972659 + 1399 65 1604.70183 -312.2246038 -312.2161771 0.0001296414707 0.2513296049 0.1038810932 0.01217141024 + 1400 65 1604.70183 -312.2244961 -312.2162846 0.0001263303834 0.2884842377 0.1306384371 0.0123122002 + 1401 65 1604.70183 -312.0543914 -312.0094186 0.0006918896297 2.738747334 2.761689725 0.02749784329 + 1402 65 1604.70183 -312.2966977 -312.2917783 7.56837516e-05 0.2168909747 0.1088094589 0.01236506047 + 1403 65 1604.70183 -312.2968719 -312.2924141 6.858171031e-05 0.2251834573 0.1058273719 0.01238617383 + 1404 65 1604.70183 -312.2970863 -312.293034 6.234266636e-05 0.218524795 0.06008167285 0.01237488709 + 1405 65 1604.70183 -312.2970577 -312.2931628 5.992223967e-05 0.2197917834 0.07186056592 0.01253564272 + 1406 65 1604.70183 -312.2970273 -312.2934651 5.480433965e-05 0.2189274609 0.04874214637 0.01227897932 + 1407 65 1604.70183 -312.2969466 -312.2934936 5.31234205e-05 0.2217669883 0.06431543277 0.01228309808 + 1408 65 1604.70183 -312.2968613 -312.2936868 4.8838672e-05 0.2207880102 0.04786194818 0.01258141628 + 1409 65 1604.70183 -312.2967959 -312.2936992 4.764163908e-05 0.2218737975 0.05908802148 0.01269241355 + 1410 65 1604.70183 -312.2966287 -312.2938174 4.32507949e-05 0.2277967299 0.05733188331 0.01204890602 + 1411 65 1604.70183 -312.2966658 -312.2938211 4.376472002e-05 0.2264506807 0.04690513771 0.01205506158 + 1412 65 1604.70183 -312.2481745 -312.2285727 0.0003015659011 0.6896905418 0.8795445231 0.01753529736 + 1413 65 1604.70183 -312.2967844 -312.2939276 4.394955774e-05 0.2266753022 0.03497701698 0.01212534305 + 1414 65 1604.70183 -312.2968032 -312.2939326 4.416279008e-05 0.2274489209 0.04254563899 0.01218784541 + 1415 65 1604.70183 -312.2971197 -312.2940641 4.700973515e-05 0.2276680025 0.04238810739 0.01222648893 + 1416 65 1604.70183 -312.2981381 -312.2943333 5.85364341e-05 0.2338746568 0.08542958409 0.01285450066 + 1417 65 1604.70183 -312.298543 -312.2947244 5.874793281e-05 0.2401134358 0.09482068225 0.01258454966 + 1418 65 1604.70183 -312.2985555 -312.2947245 5.893830042e-05 0.2406346203 0.0989506874 0.01260710603 + 1419 65 1604.70183 -312.2989506 -312.2950057 6.068947805e-05 0.2450542783 0.08581638057 0.01221035363 + 1420 65 1604.70183 -312.2999538 -312.295297 7.164311528e-05 0.2638289521 0.1731068406 0.01265320989 + 1421 65 1604.70183 -312.300225 -312.29544 7.361573625e-05 0.2667580863 0.1768624607 0.01271748721 + 1422 65 1604.70183 -312.301096 -312.2958892 8.010406815e-05 0.2763534789 0.191888832 0.01301476927 + 1423 65 1604.70183 -312.2576994 -312.2399742 0.0002726959317 0.6433790579 0.8357718198 0.0188730065 + 1424 65 1604.70183 -312.3030812 -312.2968905 9.524155205e-05 0.2982028749 0.2241439295 0.01368099225 + 1425 65 1604.70183 -312.3079939 -312.2992858 0.0001339699975 0.349427802 0.2940926924 0.01513027022 + 1426 65 1604.70183 -312.3211903 -312.3055753 0.0002402302158 0.4633297547 0.4447822223 0.0181089446 + 1427 65 1604.70183 -312.3563716 -312.3229186 0.0005146618162 0.6775301899 0.761608579 0.02425762784 + 1428 65 1604.70183 -312.4281741 -312.3563291 0.00110530785 1.058014407 1.493029397 0.03687133028 + 1429 65 1604.70183 -312.4285577 -312.3564962 0.001108637439 1.060035516 1.495738598 0.0368715148 + 1430 65 1604.70183 -312.4297106 -312.3569139 0.001119948329 1.065921894 1.507655233 0.03711618573 + 1431 65 1604.70183 -312.4319708 -312.3577405 0.001142005605 1.077827743 1.531639184 0.03758570171 + 1432 65 1604.70183 -312.2777389 -312.2666967 0.0001698795332 0.3992539725 0.4903169532 0.01431794918 + 1433 65 1604.70183 -312.2862337 -312.2755264 0.0001647266094 0.3271473209 0.5181548416 0.0163831798 + 1434 65 1604.70183 -312.2914187 -312.2847642 0.0001023775084 0.3158646394 0.3854652273 0.01244927157 + 1435 65 1604.70183 -312.2915785 -312.2848573 0.0001034032403 0.32584616 0.4245026405 0.01272009139 + 1436 65 1604.70183 -312.2959893 -312.2902378 8.848412172e-05 0.2263330031 0.1891256354 0.01313393884 + 1437 65 1604.70183 -312.2959264 -312.2902483 8.735497425e-05 0.2262395014 0.1787910358 0.01289272427 + 1438 65 1604.70183 -312.7540973 -312.7405613 0.0002082459222 1.530193513 1.937896006 0.03182520568 + 1439 65 1604.70183 -312.8514913 -312.870317 0.0002896258166 0.23044588 0.07278135669 0.0121409078 + 1440 65 1604.70183 -312.8517345 -312.8705004 0.0002887064155 0.2341735465 0.08426801205 0.01217917543 + 1441 65 1604.70183 -312.8522027 -312.8709317 0.0002881381649 0.2211539694 0.05060552547 0.01207707525 + 1442 65 1604.70183 -312.8524299 -312.8710638 0.0002866762679 0.2204165736 0.06525547566 0.01224426345 + 1443 65 1604.70183 -312.8526066 -312.8713727 0.000288708583 0.2193415498 0.04126523561 0.01205301898 + 1444 65 1604.70183 -312.852639 -312.8714565 0.0002895005618 0.2214964109 0.04923255969 0.01201009614 + 1445 65 1604.70183 -312.852739 -312.8716455 0.0002908685001 0.2201565779 0.03252482529 0.01193702174 + 1446 65 1604.70183 -312.8527387 -312.8716705 0.0002912591245 0.2217520792 0.04455467087 0.01193581833 + 1447 65 1604.70183 -312.8527424 -312.8717849 0.0002929611111 0.227234534 0.03204215839 0.01210681171 + 1448 65 1604.70183 -312.8527172 -312.8717902 0.0002934309256 0.2316829007 0.03811008445 0.01216586386 + 1449 65 1604.70183 -312.8305636 -312.845919 0.0002362369906 0.4535426757 0.5525076996 0.01703162255 + 1450 65 1604.70183 -312.8528063 -312.871858 0.0002931027862 0.2211040641 0.03277788196 0.01214235331 + 1451 65 1604.70183 -312.8528053 -312.8718575 0.000293110933 0.2210868878 0.03355283043 0.01214619167 + 1452 65 1604.70183 -312.8338954 -312.8501606 0.0002502326038 0.4345409808 0.5057147985 0.0161587889 + 1453 65 1604.70183 -312.8414078 -312.8599995 0.0002860251911 0.326874161 0.3010213589 0.01224306108 + 1454 65 1604.70183 -312.845387 -312.8637044 0.0002818060175 0.3281338751 0.2919634715 0.01350881646 + 1455 65 1604.70183 -312.8485606 -312.8673608 0.0002892335756 0.2699577511 0.1735004231 0.01345088536 + 1456 65 1604.70183 -312.848967 -312.8679859 0.0002925990409 0.3751876072 0.2172682873 0.01500523854 + 1457 65 1604.70183 -312.85084 -312.8695929 0.0002885060698 0.2405412764 0.1224136373 0.01233715413 + 1458 65 1604.70183 -312.850837 -312.8695934 0.000288559536 0.2399247576 0.1205737127 0.01235796858 + 1459 65 1604.70183 -312.3832363 -312.3206748 0.0009624845556 3.145011288 3.389739231 0.0602661758 + 1460 65 1604.70183 -312.6508033 -312.654817 6.17487688e-05 0.4484186766 0.145299961 0.02193373538 + 1461 65 1604.70183 -312.6531827 -312.6557767 3.990685031e-05 0.4502292093 0.1638706858 0.0219355965 + 1462 65 1604.70183 -312.6547057 -312.6571103 3.699396602e-05 0.4453265266 0.09919509428 0.02175965322 + 1463 65 1604.70183 -312.655539 -312.6575315 3.065449861e-05 0.4564610906 0.1167795243 0.0221916379 + 1464 65 1604.70183 -312.6564779 -312.6582116 2.667262006e-05 0.4488519566 0.07141543596 0.0220535037 + 1465 65 1604.70183 -312.6566542 -312.6582727 2.490116972e-05 0.4530462898 0.08591795037 0.02220640458 + 1466 65 1604.70183 -312.6572512 -312.658692 2.216601639e-05 0.4556448088 0.05464787808 0.02198395427 + 1467 65 1604.70183 -312.6573788 -312.6587369 2.089365885e-05 0.4607758515 0.06975183178 0.02201573524 + 1468 65 1604.70183 -312.6584246 -312.6590101 9.007129112e-06 0.4584411972 0.05304330046 0.02209421771 + 1469 65 1604.70183 -312.6586882 -312.6590221 5.136154473e-06 0.4595093466 0.06581872891 0.02217633382 + 1470 65 1604.70183 -312.6073968 -312.6055894 2.780518565e-05 0.7809070648 0.7900772516 0.03298833644 + 1471 65 1604.70183 -312.659871 -312.6591795 1.063753322e-05 0.4590847652 0.05486684366 0.02254486229 + 1472 65 1604.70183 -312.6598783 -312.659179 1.075744324e-05 0.4590957752 0.05470551136 0.02255024089 + 1473 65 1604.70183 -312.6607762 -312.6593069 2.260498899e-05 0.46253423 0.03277021192 0.02274654793 + 1474 65 1604.70183 -312.6609483 -312.6593087 2.522433676e-05 0.4635194319 0.03619545847 0.0228241341 + 1475 65 1604.70183 -312.6612519 -312.65938 2.879910772e-05 0.4633391843 0.02054233675 0.02281288387 + 1476 65 1604.70183 -312.6614059 -312.6593876 3.105067301e-05 0.4635879766 0.02544780837 0.02281916566 + 1477 65 1604.70183 -312.6092925 -312.6078171 2.269844411e-05 0.7814791963 0.7921786049 0.03304306324 + 1478 65 1604.70183 -312.6244221 -312.6304102 9.212458988e-05 0.6302884167 0.4484425148 0.02712745979 + 1479 65 1604.70183 -312.6299001 -312.6365985 0.0001030523959 0.6025192817 0.4575187639 0.02585010752 + 1480 65 1604.70183 -312.6379163 -312.6453488 0.0001143456891 0.5242340871 0.3062924865 0.0235656133 + 1481 65 1604.70183 -312.6409435 -312.6474673 0.0001003666774 0.5580497186 0.4179093656 0.02315806883 + 1482 65 1604.70183 -312.6472833 -312.6525929 8.168605121e-05 0.4623859213 0.1985261599 0.02227992567 + 1483 65 1604.70183 -312.6481397 -312.652785 7.146614017e-05 0.4687826104 0.2240826165 0.02249996226 + 1484 65 1604.70183 -312.7291519 -312.7159502 0.000203102832 1.756098958 2.168297738 0.03291742411 + 1485 65 1604.70183 -312.8414046 -312.8654033 0.0003692109283 0.299005278 0.08500929041 0.01493563382 + 1486 65 1604.70183 -312.8416168 -312.865742 0.0003711575232 0.3089900477 0.09784340803 0.01477163413 + 1487 65 1604.70183 -312.8422571 -312.8663836 0.0003711772163 0.290690555 0.05970326011 0.01475522357 + 1488 65 1604.70183 -312.8425267 -312.8665704 0.0003699036558 0.2838255979 0.07126206381 0.01479059389 + 1489 65 1604.70183 -312.8429026 -312.8670142 0.0003709482564 0.2749733343 0.05108921113 0.01441013587 + 1490 65 1604.70183 -312.8431369 -312.8672384 0.0003707916295 0.274316238 0.09110849495 0.01403217641 + 1491 65 1604.70183 -312.8433015 -312.8674458 0.0003714500837 0.2757840155 0.07799756682 0.01403891007 + 1492 65 1604.70183 -312.8435355 -312.8677627 0.0003727271918 0.2949645253 0.08841182136 0.01413651662 + 1493 65 1604.70183 -312.8439186 -312.8680543 0.0003713175278 0.2743336682 0.05695538054 0.0136778816 + 1494 65 1604.70183 -312.8441455 -312.8682015 0.0003700928904 0.2798875411 0.07864845119 0.01379714936 + 1495 65 1604.70183 -312.8229701 -312.8425211 0.0003007834132 0.4469965802 0.5226966217 0.01808269285 + 1496 65 1604.70183 -312.8445846 -312.8684803 0.0003676257707 0.2715648939 0.06082312863 0.01382290182 + 1497 65 1604.70183 -312.8451732 -312.8686936 0.0003618527052 0.2685040339 0.08369111397 0.01391275123 + 1498 65 1604.70183 -312.8456698 -312.8690064 0.0003590245612 0.2653070328 0.05605501197 0.01370911509 + 1499 65 1604.70183 -312.8460509 -312.869152 0.0003554014823 0.2761851566 0.0657281091 0.01385519887 + 1500 65 1604.70183 -312.846553 -312.8693929 0.0003513823227 0.2662767144 0.04290395344 0.01379944404 + 1501 65 1604.70183 -312.8468132 -312.8694605 0.0003484196367 0.262536261 0.05182760441 0.01379234951 + 1502 65 1604.70183 -312.8471159 -312.8696538 0.0003467375355 0.2678285007 0.04127732369 0.01384462817 + 1503 65 1604.70183 -312.8473392 -312.8697356 0.0003445602329 0.2879452511 0.0780404356 0.01400544788 + 1504 65 1604.70183 -312.8475138 -312.8698108 0.0003430305158 0.2832955587 0.07443355489 0.0139258056 + 1505 65 1604.70183 -312.8479907 -312.8700026 0.0003386439654 0.2711908928 0.06964737679 0.01370379192 + 1506 65 1604.70183 -312.8254325 -312.8456189 0.0003105608172 0.4298189643 0.4828166376 0.01751485034 + 1507 65 1604.70183 -312.8481113 -312.8700916 0.0003381578824 0.2624857905 0.05064571752 0.01358632587 + 1508 65 1604.70183 -312.8482718 -312.8701628 0.0003367836098 0.2535786527 0.04654086702 0.01337230593 + 1509 65 1604.70183 -312.8483424 -312.8702158 0.0003365145272 0.2559428056 0.03628201067 0.01346744085 + 1510 65 1604.70183 -312.8484365 -312.8702555 0.0003356764457 0.2693731676 0.04666243871 0.01368643849 + 1511 65 1604.70183 -312.8319214 -312.8545239 0.000347730165 0.3428129538 0.2930063883 0.01428369674 + 1512 65 1604.70183 -312.8353662 -312.8580391 0.000348814133 0.3416541095 0.2946344923 0.01422925807 + 1513 65 1604.70183 -312.8383281 -312.8618364 0.0003616662659 0.3268779204 0.1824399 0.01543140799 + 1514 65 1604.70183 -312.838503 -312.8626371 0.0003712949274 0.460478761 0.2350394036 0.01726430532 + 1515 65 1604.70183 -312.8408272 -312.8644913 0.0003640625887 0.298217957 0.1366550997 0.015483575 + 1516 65 1604.70183 -312.8408106 -312.8644947 0.000364370659 0.2989827872 0.1312536124 0.01552440975 + 1517 65 1604.70183 -312.327762 -312.333868 9.393849724e-05 0.800959646 1.188326454 0.02744273466 + 1518 65 1604.70183 -312.3702813 -312.3972401 0.0004147495937 0.2265799449 0.04371284253 0.01269453975 + 1519 65 1604.70183 -312.3704653 -312.3973262 0.0004132443408 0.2236851079 0.05404305614 0.01312023797 + 1520 65 1604.70183 -312.3706221 -312.3975356 0.0004140543349 0.226885813 0.04083076281 0.01279988738 + 1521 65 1604.70183 -312.3706905 -312.3976308 0.0004144667152 0.2355489707 0.06360311688 0.01247398191 + 1522 65 1604.70183 -312.370848 -312.3977584 0.0004140052177 0.2340681694 0.04995381103 0.01262337485 + 1523 65 1604.70183 -312.3710478 -312.3978692 0.0004126367143 0.2349025193 0.04464682791 0.01319686205 + 1524 65 1604.70183 -312.3709854 -312.3979567 0.0004149442432 0.2382723069 0.02073837783 0.01308866016 + 1525 65 1604.70183 -312.3709214 -312.3979634 0.0004160319917 0.2409720034 0.0206079852 0.01302207876 + 1526 65 1604.70183 -312.3709188 -312.39799 0.0004164797318 0.241038503 0.01504015176 0.01302728951 + 1527 65 1604.70183 -312.370897 -312.3979969 0.0004169204179 0.2416549204 0.02235873024 0.01301887883 + 1528 65 1604.70183 -312.355692 -312.3781124 0.0003449291605 0.3948605557 0.4628637028 0.01501017002 + 1529 65 1604.70183 -312.3587639 -312.3827926 0.0003696714473 0.3692112745 0.4064338063 0.01513764906 + 1530 65 1604.70183 -312.363878 -312.3897535 0.0003980844729 0.304658935 0.2636090059 0.01292504746 + 1531 65 1604.70183 -312.367811 -312.3938568 0.0004007043309 0.2638787355 0.2298444864 0.01339080279 + 1532 65 1604.70183 -312.369353 -312.3961663 0.0004125129123 0.2316001753 0.09724602398 0.0124316165 + 1533 65 1604.70183 -312.3695714 -312.3963796 0.0004124340007 0.2291059351 0.09586946525 0.01289583263 + 1534 65 1604.70183 -312.3698737 -312.3968549 0.0004150967684 0.2290015379 0.05675509794 0.01251836245 + 1535 65 1604.70183 -312.3699094 -312.3969261 0.0004156415326 0.2333656937 0.07047845301 0.01232402403 + 1536 65 1604.70183 -311.301334 -311.2348682 0.00102255067 0.6064942463 0.9996564599 0.02532871561 + 1537 65 1604.70183 -311.3293478 -311.2747215 0.0008404044382 0.1374248764 0.02195966038 0.006923829834 + 1538 65 1604.70183 -311.3294326 -311.2746781 0.0008423765122 0.1374448227 0.02455441698 0.006788270152 + 1539 65 1604.70183 -311.3294673 -311.2746607 0.0008431789796 0.1390556176 0.01258058516 0.006539611377 + 1540 65 1604.70183 -311.3294728 -311.2746492 0.0008434393465 0.1396348544 0.01392046238 0.006557044491 + 1541 65 1604.70183 -311.3195149 -311.2651045 0.0008370839523 0.2819510651 0.3484006169 0.009047541289 + 1542 65 1604.70183 -311.321618 -311.2674219 0.000833786011 0.2385220707 0.2979994374 0.009451488112 + 1543 65 1604.70183 -311.32434 -311.2710971 0.0008191213334 0.1856999269 0.191070337 0.006912306138 + 1544 65 1604.70183 -311.3268277 -311.2731729 0.0008254584811 0.1542124054 0.1657195843 0.008360132399 + 1545 65 1604.70183 -311.3281434 -311.2743766 0.0008271813902 0.1395404648 0.07826520167 0.006570276187 + 1546 65 1604.70183 -311.3288758 -311.2745599 0.0008356294555 0.1384511511 0.06924284238 0.007381386539 + 1547 65 1604.70183 -311.3291529 -311.2747141 0.0008375207602 0.1367127516 0.03444687336 0.007126950841 + 1548 65 1604.70183 -311.3292303 -311.2747033 0.0008388766489 0.1382544447 0.03900213994 0.007141104961 + 1549 65 1604.70183 -312.1678313 -312.1287363 0.0006014615342 1.038602404 1.54194865 0.02984161893 + 1550 65 1604.70183 -312.2260348 -312.2187507 0.0001120635732 0.2153455924 0.05918640633 0.0120298341 + 1551 65 1604.70183 -312.2259538 -312.2190409 0.0001063521263 0.2152564672 0.0742889861 0.01217667505 + 1552 65 1604.70183 -312.2259054 -312.219555 9.769808359e-05 0.2145803954 0.04892267893 0.01205557459 + 1553 65 1604.70183 -312.2256266 -312.2198484 8.889519203e-05 0.2197908904 0.06180177563 0.0122053366 + 1554 65 1604.70183 -312.2253784 -312.220153 8.039048019e-05 0.2211139901 0.03887495663 0.01188153285 + 1555 65 1604.70183 -312.2251311 -312.2202354 7.531881933e-05 0.2263980841 0.05066776441 0.01193692138 + 1556 65 1604.70183 -312.22496 -312.2204422 6.950460783e-05 0.2304533324 0.04499900624 0.01218352521 + 1557 65 1604.70183 -312.2250489 -312.2204062 7.142600576e-05 0.2257188625 0.03359847056 0.01201079321 + 1558 65 1604.70183 -312.2130901 -312.1986598 0.0002220037255 0.3973646164 0.477116045 0.01549826372 + 1559 65 1604.70183 -312.2157681 -312.2025184 0.0002038414576 0.3892415014 0.4257655759 0.01518321661 + 1560 65 1604.70183 -312.2207417 -312.2095824 0.0001716818372 0.2709321736 0.2631201474 0.0129433239 + 1561 65 1604.70183 -312.2222593 -312.212478 0.0001504818082 0.365433784 0.2720535465 0.01363788434 + 1562 65 1604.70183 -312.2248649 -312.2159609 0.0001369838513 0.231026883 0.1496272607 0.01223264511 + 1563 65 1604.70183 -312.2250411 -312.2166428 0.0001292047727 0.2747880238 0.1829420177 0.0124445407 + 1564 65 1604.70183 -312.225909 -312.2180967 0.0001201887595 0.2184872864 0.08310642569 0.01221614882 + 1565 65 1604.70183 -312.2258504 -312.2181582 0.000118340945 0.2296267081 0.09241389332 0.0123460033 + 1566 65 1604.70183 -312.2671588 -312.236188 0.0004764744469 1.30505222 1.961407897 0.03976498434 + 1567 65 1604.70183 -312.3710543 -312.3977724 0.0004110472685 0.2396490052 0.06357048513 0.01316737179 + 1568 65 1604.70183 -312.3710507 -312.3979004 0.0004130731958 0.2406314369 0.07353398066 0.01284412308 + 1569 65 1604.70183 -312.3711299 -312.3981568 0.0004157978009 0.2352895058 0.03222553356 0.013441692 + 1570 65 1604.70183 -312.3711011 -312.3981508 0.0004161498477 0.2349650125 0.03899801706 0.01367109859 + 1571 65 1604.70183 -312.3708175 -312.3981887 0.0004210958893 0.2436876116 0.0268252255 0.01330462795 + 1572 65 1604.70183 -312.3708342 -312.3981899 0.0004208578216 0.2432048908 0.02592544977 0.01331631444 + 1573 65 1604.70183 -312.3453122 -312.3596196 0.0002201130992 0.5378389796 0.7481307177 0.02076017631 + 1574 65 1604.70183 -312.3566432 -312.3756551 0.000292490207 0.4026246803 0.5543902615 0.01772336717 + 1575 65 1604.70183 -312.3645136 -312.387789 0.0003580841736 0.2908594125 0.3104521376 0.0137153133 + 1576 65 1604.70183 -312.3674807 -312.3920315 0.0003777039 0.2774527819 0.2443965406 0.01351031658 + 1577 65 1604.70183 -312.3695541 -312.3947988 0.0003883794364 0.243154727 0.1302215855 0.01308677898 + 1578 65 1604.70183 -312.3702316 -312.3954613 0.0003881502421 0.2399021854 0.1302137945 0.01347089751 + 1579 65 1604.70183 -312.3706404 -312.3964778 0.0003974988044 0.2382575556 0.09065542118 0.0133174982 + 1580 65 1604.70183 -312.3707303 -312.3970449 0.0004048400002 0.2446826519 0.1153045014 0.01376033942 + 1581 65 1604.70183 -311.8100503 -311.7370707 0.001122762268 1.359046896 1.617388931 0.02583129324 + 1582 65 1604.70183 -311.8733588 -311.8253939 0.0007379221883 0.3226366092 0.07287883312 0.01867192488 + 1583 65 1604.70183 -311.8723246 -311.8255611 0.0007194388442 0.316000775 0.09144487456 0.01858303179 + 1584 65 1604.70183 -311.8707938 -311.8260534 0.0006883134443 0.3257787067 0.05727231457 0.01822023302 + 1585 65 1604.70183 -311.8700265 -311.8261188 0.0006755035475 0.3317708054 0.06211705222 0.01802364303 + 1586 65 1604.70183 -311.8696203 -311.8264523 0.0006641240385 0.3308232037 0.04122839703 0.01790530402 + 1587 65 1604.70183 -311.869261 -311.8265429 0.0006572005253 0.3323677062 0.05666638895 0.01783645905 + 1588 65 1604.70183 -311.8689558 -311.8266866 0.0006502943073 0.3247158721 0.03534014898 0.01786466718 + 1589 65 1604.70183 -311.8688981 -311.8266893 0.000649366676 0.3241761632 0.03917127154 0.01790360178 + 1590 65 1604.70183 -311.8685972 -311.8267943 0.0006431211808 0.3267998064 0.02331143541 0.01770617621 + 1591 65 1604.70183 -311.8684986 -311.8268049 0.000641442041 0.3279746574 0.02847534254 0.01766520206 + 1592 65 1604.70183 -311.8681703 -311.807836 0.0009282198184 0.4283809241 0.4364812907 0.02060785589 + 1593 65 1604.70183 -311.8709231 -311.8096876 0.0009420852738 0.378745247 0.4247065819 0.02165952166 + 1594 65 1604.70183 -311.8746052 -311.8167905 0.0008894573747 0.3168776754 0.256668869 0.01932592927 + 1595 65 1604.70183 -311.8756898 -311.819826 0.0008594431016 0.3143728053 0.2401659989 0.01813783731 + 1596 65 1604.70183 -311.8759922 -311.8225373 0.000822384388 0.3033666856 0.1373546088 0.01847265325 + 1597 65 1604.70183 -311.8753171 -311.8234045 0.0007986548856 0.3166461598 0.150141204 0.01893600454 + 1598 65 1604.70183 -311.8744912 -311.8245661 0.0007680795259 0.3282095318 0.09489433833 0.01885649616 + 1599 65 1604.70183 -311.8740419 -311.8246518 0.0007598469185 0.3419291639 0.1160296015 0.01873109685 + 1600 65 1604.70183 -311.7066774 -311.61284 0.001443651046 0.8252102752 1.389388578 0.03385606002 + 1601 65 1604.70183 -311.7507343 -311.6908775 0.0009208747357 0.125340359 0.107279865 0.007434169724 + 1602 65 1604.70183 -311.7506812 -311.6934138 0.0008810365896 0.1421207161 0.1196836435 0.00900788484 + 1603 65 1604.70183 -311.7504138 -311.6942056 0.0008647416798 0.1570406742 0.1484302015 0.01011046851 + 1604 65 1604.70183 -311.75029 -311.695683 0.0008401079535 0.1590359506 0.1457329572 0.01062718455 + 1605 65 1604.70183 -311.7489971 -311.6995205 0.0007611776674 0.1836848285 0.166436411 0.01241959528 + 1606 65 1604.70183 -311.7485635 -311.7017357 0.0007204264594 0.187077807 0.1463846837 0.012205411 + 1607 65 1604.70183 -311.7460513 -311.706665 0.0006059436402 0.2233123509 0.1841154237 0.01254633054 + 1608 65 1604.70183 -311.7457255 -311.7093732 0.0005592662739 0.2200769314 0.1517065309 0.01193818798 + 1609 65 1604.70183 -311.7437945 -311.7151929 0.0004400247621 0.2461560687 0.1847180673 0.01267677227 + 1610 65 1604.70183 -311.7356037 -311.7153281 0.0003119315651 0.4017112463 0.5104476857 0.02132382084 + 1611 65 1604.70183 -311.7413365 -311.6734324 0.001044677878 0.3429830476 0.483687256 0.01387099264 + 1612 65 1604.70183 -311.7420996 -311.7168022 0.0003891908308 0.2796244574 0.2630679349 0.01498652452 + 1613 65 1604.70183 -311.7418429 -311.71827 0.0003626605635 0.2827252041 0.248599392 0.01475070275 + 1614 65 1604.70183 -311.7408859 -311.7218214 0.0002933013821 0.3003272228 0.2183110861 0.01407596347 + 1615 65 1604.70183 -311.7381096 -311.7251301 0.0001996836689 0.3649883665 0.2417327988 0.0142229613 + 1616 65 1604.70183 -311.7395849 -311.72737 0.0001879213013 0.3454465555 0.179752837 0.01398965271 + 1617 65 1604.70183 -311.7414166 -311.7297102 0.0001800982794 0.3480142091 0.2020669559 0.01523606486 + 1618 65 1604.70183 -311.7441548 -311.7320295 0.0001865431381 0.3434140605 0.1403102391 0.0157297698 + 1619 65 1604.70183 -311.7475981 -311.7336903 0.000213965505 0.353855768 0.146467297 0.01748008891 + 1620 65 1604.70183 -311.7506156 -311.7350658 0.0002392277558 0.3510436683 0.09099578139 0.01710627069 + 1621 65 1604.70183 -311.7521288 -311.735314 0.0002586892245 0.356054114 0.1250668592 0.01724375439 + 1622 65 1604.70183 -311.7452935 -311.6796296 0.001010212808 0.2649401716 0.3524291236 0.01181809725 + 1623 65 1604.70183 -311.7560816 -311.7364508 0.0003020133679 0.3453845305 0.09106363231 0.01754366527 + 1624 65 1604.70183 -311.7605707 -311.7369162 0.0003639166927 0.3415259276 0.1245486893 0.01832594633 + 1625 65 1604.70183 -311.7644567 -311.7380594 0.0004061137299 0.3430108555 0.09655823044 0.01777531337 + 1626 65 1604.70183 -311.7688542 -311.7384547 0.000467684899 0.3561060438 0.1667789581 0.0177830527 + 1627 65 1604.70183 -311.7712532 -311.7391844 0.0004933651617 0.3585017483 0.1591503132 0.01767552697 + 1628 65 1604.70183 -311.7779063 -311.7410332 0.0005672789563 0.368845438 0.1684189821 0.01751378576 + 1629 65 1604.70183 -311.7881891 -311.7433445 0.000689916675 0.4041633984 0.284113402 0.01789665659 + 1630 65 1604.70183 -311.794081 -311.7416526 0.0008065902211 0.5309160287 0.6078985961 0.020412471 + 1631 65 1604.70183 -311.7941251 -311.7435502 0.0007780764287 0.4723194268 0.4741557584 0.01943618918 + 1632 65 1604.70183 -311.7946115 -311.7438906 0.0007803221843 0.4748025944 0.4791641612 0.01938260985 + 1633 65 1604.70183 -311.7483307 -311.6843619 0.0009841354656 0.184899201 0.206768869 0.008369053809 + 1634 65 1604.70183 -311.7958838 -311.7449019 0.0007843359465 0.4825223032 0.4950837039 0.01926377043 + 1635 65 1604.70183 -311.79772 -311.7467965 0.0007834381395 0.4988629696 0.5286605228 0.01906369566 + 1636 65 1604.70183 -311.7989034 -311.7494632 0.0007606184757 0.5354898914 0.6063389044 0.01919495856 + 1637 65 1604.70183 -311.7952329 -311.7404734 0.0008424539108 0.6382959214 0.8492895568 0.02598595613 + 1638 65 1604.70183 -311.798786 -311.749702 0.0007551378893 0.5458106132 0.6294937719 0.01945213207 + 1639 65 1604.70183 -311.8018603 -311.7543466 0.000730980046 0.5249949991 0.5897539351 0.01895122824 + 1640 65 1604.70183 -311.8094554 -311.7653682 0.0006782647508 0.4755680458 0.508858474 0.01819794553 + 1641 65 1604.70183 -311.8172209 -311.7660341 0.0007874891964 0.4781450279 0.6384762549 0.02676090288 + 1642 65 1604.70183 -311.8140372 -311.7700033 0.0006774451252 0.456170842 0.5096465215 0.01965232432 + 1643 65 1604.70183 -311.8180267 -311.7761928 0.0006435975418 0.4303478023 0.4397650545 0.01855466639 + 1644 65 1604.70183 -311.7493646 -311.6860327 0.0009743374583 0.1693060841 0.1920151336 0.008415231979 + 1645 65 1604.70183 -311.8259929 -311.7889904 0.0005692698179 0.4135352469 0.3419756759 0.01658975044 + 1646 65 1604.70183 -311.8235581 -311.788549 0.0005386020347 0.6230627731 0.7049765192 0.02279121171 + 1647 65 1604.70183 -311.8279434 -311.7931456 0.000535350555 0.4796696376 0.4531293554 0.0178702556 + 1648 65 1604.70183 -311.8329798 -311.8008879 0.0004937220306 0.4371145428 0.3454249312 0.01711373672 + 1649 65 1604.70183 -311.8377239 -311.8096147 0.0004324499785 0.4208086594 0.2678307655 0.01833365339 + 1650 65 1604.70183 -311.8375855 -311.8097347 0.0004284730924 0.4286515525 0.2876800076 0.01853294165 + 1651 65 1604.70183 -311.8416119 -311.8139623 0.0004253787375 0.4011467982 0.1975828832 0.01790138623 + 1652 65 1604.70183 -311.8448039 -311.81628 0.0004388295564 0.4159042458 0.2364727963 0.01751681071 + 1653 65 1604.70183 -311.8497429 -311.8197224 0.000461853283 0.3667849672 0.1780470023 0.01710612623 + 1654 65 1604.70183 -311.8519214 -311.8205408 0.000482777792 0.3861754719 0.2543760847 0.0172604026 + 1655 65 1604.70183 -311.7503334 -311.6877615 0.0009626456568 0.1292887824 0.1142191814 0.007199354442 + 1656 65 1604.70183 -311.8558091 -311.8229968 0.0005048040004 0.3551481147 0.1602485431 0.01713100385 + 1657 65 1604.70183 -311.8599782 -311.82413 0.0005515115953 0.340700043 0.1424902397 0.01727873833 + 1658 65 1604.70183 -311.8619563 -311.8251371 0.0005664483759 0.3321888242 0.08989768538 0.01645560977 + 1659 65 1604.70183 -311.750581 -311.6883861 0.0009568438753 0.1145605 0.111609603 0.007182515939 + 1660 65 1604.70183 -311.7507338 -311.6892595 0.0009457585435 0.110249233 0.08685349601 0.006773142438 + 1661 65 1604.70183 -311.7506189 -311.6898947 0.0009342183495 0.1260636214 0.1223252968 0.007316880507 + 1662 65 1604.70183 -312.4185125 -312.3850669 0.000514548456 1.718119717 2.12467322 0.04203695136 + 1663 65 1604.70183 -312.5856271 -312.5900157 6.75172157e-05 0.4159690074 0.09288650788 0.02192504495 + 1664 65 1604.70183 -312.5867112 -312.5903197 5.551579121e-05 0.4202335073 0.1082413149 0.02235477242 + 1665 65 1604.70183 -312.5880095 -312.5912064 4.918322867e-05 0.4148596782 0.07061411505 0.02252600247 + 1666 65 1604.70183 -312.5890324 -312.5916557 4.035828492e-05 0.4175413269 0.09532302583 0.02284279862 + 1667 65 1604.70183 -312.5898068 -312.5924708 4.098490684e-05 0.4222520616 0.06268508776 0.02276515648 + 1668 65 1604.70183 -312.5901233 -312.5928123 4.136975985e-05 0.4312667798 0.07237214568 0.02272643782 + 1669 65 1604.70183 -312.5906059 -312.5933086 4.157914794e-05 0.420776106 0.0407745443 0.02260295297 + 1670 65 1604.70183 -312.5907279 -312.5934126 4.130207838e-05 0.4188080681 0.05425314955 0.02260232469 + 1671 65 1604.70183 -312.5910235 -312.5937509 4.195993108e-05 0.4181472908 0.03495556667 0.02271615897 + 1672 65 1604.70183 -312.5911049 -312.5938293 4.191427368e-05 0.4193165393 0.04355003891 0.02275880865 + 1673 65 1604.70183 -312.5230882 -312.5262227 4.822268212e-05 0.7940920252 0.8335388397 0.02657536648 + 1674 65 1604.70183 -312.5913855 -312.5940644 4.121304491e-05 0.4202058382 0.03338051978 0.0227604009 + 1675 65 1604.70183 -312.5914714 -312.5941113 4.061280697e-05 0.4219100364 0.04454970651 0.02275752813 + 1676 65 1604.70183 -312.5918429 -312.594274 3.74023546e-05 0.4128622104 0.02917220281 0.02288307318 + 1677 65 1604.70183 -312.59197 -312.594306 3.593972009e-05 0.4108282456 0.03633247821 0.022918683 + 1678 65 1604.70183 -312.5359845 -312.5413246 8.215594927e-05 0.7320865593 0.7588044149 0.02554966264 + 1679 65 1604.70183 -312.5560362 -312.5649386 0.0001369600277 0.5684560236 0.4596108311 0.02242062405 + 1680 65 1604.70183 -312.5679359 -312.574856 0.0001064625863 0.5454065505 0.45636622 0.0235875023 + 1681 65 1604.70183 -312.5763795 -312.5840378 0.0001178213443 0.4664530651 0.2546907237 0.02213208816 + 1682 65 1604.70183 -312.5778915 -312.5853166 0.0001142334951 0.5392122576 0.3093502651 0.0221229724 + 1683 65 1604.70183 -312.5832312 -312.5886299 8.305739827e-05 0.4305726829 0.161112223 0.02147704792 + 1684 65 1604.70183 -312.583232 -312.5886298 8.304286678e-05 0.4306143052 0.1612943761 0.02147331406 + 1685 65 1604.70183 -312.7408657 -312.7220629 0.0002892736402 1.667597697 2.018991348 0.03202573974 + 1686 65 1604.70183 -312.8495845 -312.8657124 0.0002481213115 0.266040983 0.10066527 0.01370236713 + 1687 65 1604.70183 -312.8500827 -312.8661537 0.000247245933 0.2585413224 0.1160045485 0.01360625392 + 1688 65 1604.70183 -312.85078 -312.8670765 0.0002507156845 0.2395014718 0.07223430571 0.01346284779 + 1689 65 1604.70183 -312.8510507 -312.867388 0.0002513417809 0.2369255305 0.09349027471 0.0135587581 + 1690 65 1604.70183 -312.8512832 -312.8681361 0.0002592747879 0.2388467338 0.06209768045 0.01323542388 + 1691 65 1604.70183 -312.8512643 -312.8684286 0.000264067223 0.248717361 0.08406537966 0.01316129412 + 1692 65 1604.70183 -312.8515357 -312.8690162 0.0002689307797 0.2326263909 0.06841735028 0.01275590873 + 1693 65 1604.70183 -312.8515049 -312.8690893 0.0002705286962 0.2381545111 0.09535145 0.01267822352 + 1694 65 1604.70183 -312.8515437 -312.8694314 0.0002751954391 0.2403912516 0.06817042813 0.01284845742 + 1695 65 1604.70183 -312.8513351 -312.8695849 0.0002807657336 0.2736711464 0.08261573572 0.01327432985 + 1696 65 1604.70183 -312.8264125 -312.8362187 0.000150864652 0.4707653187 0.5837512579 0.0186560436 + 1697 65 1604.70183 -312.8515393 -312.8699095 0.0002826180385 0.2598246715 0.05698701413 0.01310275578 + 1698 65 1604.70183 -312.8516143 -312.8700714 0.0002839554814 0.2539784391 0.06448288233 0.01310481263 + 1699 65 1604.70183 -312.8518467 -312.8703353 0.0002844402777 0.243030499 0.04067737912 0.01300033629 + 1700 65 1604.70183 -312.8298185 -312.8407055 0.0001674920771 0.4503525604 0.5469053726 0.01750162304 + 1701 65 1604.70183 -312.837977 -312.8522602 0.0002197423716 0.3543378243 0.3270158208 0.01436659775 + 1702 65 1604.70183 -312.8420337 -312.8567924 0.0002270562438 0.3687320133 0.3140059434 0.01539196243 + 1703 65 1604.70183 -312.8458068 -312.8612237 0.0002371823938 0.2931639757 0.1939039557 0.01508063634 + 1704 65 1604.70183 -312.8464868 -312.8622631 0.0002427121207 0.4083464836 0.2438804772 0.0166661778 + 1705 65 1604.70183 -312.8484325 -312.8644083 0.0002457813049 0.2975041596 0.1566249126 0.01419189806 + 1706 65 1604.70183 -312.8484333 -312.8644088 0.0002457777181 0.2965995908 0.1553162351 0.01420117978 +# s_vIn.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1707 63 1604.70183 -302.0600466 -301.963864 0.00152670843 0.5669484352 1.255303072 0.040730203 + 1708 63 1604.70183 -302.1411177 -302.0639546 0.001224811545 0.3791765915 0.1439802587 0.01322051926 + 1709 63 1604.70183 -302.1471246 -302.0650808 0.001302282091 0.3705008632 0.1518789276 0.01379991095 + 1710 63 1604.70183 -302.1514152 -302.0666063 0.001346172714 0.351956715 0.06759786497 0.01400365926 + 1711 63 1604.70183 -302.1531007 -302.066815 0.001369615041 0.3466997342 0.07299485635 0.01448893148 + 1712 63 1604.70183 -302.1536664 -302.0672434 0.001371792886 0.3523596184 0.03153428306 0.01390131494 + 1713 63 1604.70183 -302.153852 -302.0673202 0.001373520605 0.3561063767 0.03175548866 0.01372171134 + 1714 63 1604.70183 -302.1541087 -302.0673961 0.001376389012 0.3571527977 0.0141777282 0.01376191732 + 1715 63 1604.70183 -302.1541066 -302.067397 0.001376343279 0.3571060376 0.01392129466 0.01374384606 + 1716 63 1604.70183 -302.0815091 -302.0161101 0.001038079397 0.3462411852 0.5230398817 0.01917793218 + 1717 63 1604.70183 -302.0846203 -302.0242245 0.0009586639853 0.347297429 0.3934456449 0.01230606932 + 1718 63 1604.70183 -302.090392 -302.0319351 0.0009278872323 0.3281656418 0.3097762997 0.00966409947 + 1719 63 1604.70183 -302.1002726 -302.041557 0.0009319937019 0.3523027923 0.3339746283 0.01363313564 + 1720 63 1604.70183 -302.102151 -302.0422479 0.0009508428075 0.3735486598 0.3907744969 0.01557541308 + 1721 63 1604.70183 -302.109541 -302.0489124 0.0009623596469 0.3726180858 0.3084001845 0.0143377092 + 1722 63 1604.70183 -302.1283558 -302.0592399 0.001097077989 0.3947017326 0.2324725691 0.01393267797 + 1723 63 1604.70183 -302.1319536 -302.0598006 0.001145286272 0.4042898157 0.264032255 0.01503389028 +# s_vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1724 63 1604.70183 -300.8723028 -300.8419004 0.0004825781913 0.5919257853 1.051115235 0.0296832186 + 1725 63 1604.70183 -300.9174195 -300.9042829 0.0002085173075 0.1593923513 0.03525655982 0.007697598142 + 1726 63 1604.70183 -300.9174584 -300.9042834 0.0002091260776 0.1590664293 0.0375543632 0.007675024251 + 1727 63 1604.70183 -300.91774 -300.9043871 0.0002119517829 0.1545375006 0.02279477012 0.007877604761 + 1728 63 1604.70183 -300.9179292 -300.9044126 0.0002145491977 0.1520651145 0.02889282738 0.008071067773 + 1729 63 1604.70183 -300.9180703 -300.9044777 0.0002157551921 0.1512814453 0.01859520366 0.008064848509 + 1730 63 1604.70183 -300.9181228 -300.9044856 0.0002164629143 0.1513791847 0.02383622137 0.008105781338 + 1731 63 1604.70183 -300.8935481 -300.8798081 0.0002180965908 0.3648971846 0.4768100719 0.01266566334 + 1732 63 1604.70183 -300.8996649 -300.8874447 0.0001939705926 0.291559923 0.3262189728 0.0103201945 + 1733 63 1604.70183 -300.9038369 -300.8921993 0.0001847247233 0.2478079979 0.2272705484 0.007868779722 + 1734 63 1604.70183 -300.9081627 -300.8951476 0.0002065890786 0.2212520663 0.2720266612 0.01139340407 + 1735 63 1604.70183 -300.9114853 -300.8991251 0.0001961941758 0.1871945714 0.18899597 0.0100240347 + 1736 63 1604.70183 -300.9151102 -300.9020577 0.0002071824497 0.1803200202 0.1812047891 0.01059499196 + 1737 63 1604.70183 -300.9165774 -300.903866 0.0002017682364 0.1655762843 0.07416054433 0.008445981754 + 1738 63 1604.70183 -300.9168498 -300.9039829 0.000204236126 0.1682561035 0.07637585509 0.008034605928 + 1739 63 1604.70183 -300.7706132 -300.7360143 0.0005491885171 1.006392675 1.699764745 0.04253986361 + 1740 63 1604.70183 -300.878744 -300.9010154 0.0003535151324 0.264536738 0.09504134909 0.01165060002 + 1741 63 1604.70183 -300.8793601 -300.9012712 0.0003477957322 0.2656290365 0.119374214 0.01237512884 + 1742 63 1604.70183 -300.8811632 -300.9024223 0.0003374458563 0.2571773679 0.07390057041 0.01192729946 + 1743 63 1604.70183 -300.8823055 -300.9027788 0.000324974063 0.2565560106 0.08547472507 0.01212668665 + 1744 63 1604.70183 -300.8838457 -300.9033786 0.0003100451841 0.2528322338 0.06234713001 0.01165242801 + 1745 63 1604.70183 -300.884269 -300.9034138 0.0003038862471 0.2536978469 0.08066884258 0.0118296585 + 1746 63 1604.70183 -300.8859871 -300.903892 0.0002842049994 0.2459807016 0.06653314188 0.01179894942 + 1747 63 1604.70183 -300.8891216 -300.9042326 0.0002398564181 0.2382240245 0.1065524981 0.0124316165 + 1748 63 1604.70183 -300.8903909 -300.9046115 0.0002257225494 0.2319634251 0.08556001491 0.01210339465 + 1749 63 1604.70183 -300.8938081 -300.9051837 0.0001805637043 0.2187786572 0.0656817627 0.0115357532 + 1750 63 1604.70183 -300.8258265 -300.8329203 0.0001126002143 0.5746067755 0.7696926803 0.02060419684 + 1751 63 1604.70183 -300.8989104 -300.9039288 7.965847259e-05 0.2210109177 0.1959501679 0.0130408481 + 1752 63 1604.70183 -300.8956277 -300.9051255 0.0001507587461 0.2152203582 0.0951464456 0.01193484481 + 1753 63 1604.70183 -300.8974049 -300.9054262 0.0001273223804 0.2104510465 0.06599897376 0.01112936615 + 1754 63 1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 + 1755 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 + 1756 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 + 1757 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 + 1758 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 + 1759 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 + 1760 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 + 1761 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 + 1762 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 + 1763 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 + 1764 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 + 1765 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 + 1766 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 + 1767 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 + 1768 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 + 1769 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 + 1770 63 1604.70183 -300.7706132 -300.7360143 0.0005491885171 1.006392675 1.699764745 0.04253986361 + 1771 63 1604.70183 -300.878744 -300.9010154 0.0003535151324 0.264536738 0.09504134909 0.01165060002 + 1772 63 1604.70183 -300.8793601 -300.9012712 0.0003477957322 0.2656290365 0.119374214 0.01237512884 + 1773 63 1604.70183 -300.8811632 -300.9024223 0.0003374458563 0.2571773679 0.07390057041 0.01192729946 + 1774 63 1604.70183 -300.8823055 -300.9027788 0.000324974063 0.2565560106 0.08547472507 0.01212668665 + 1775 63 1604.70183 -300.8838457 -300.9033786 0.0003100451841 0.2528322338 0.06234713001 0.01165242801 + 1776 63 1604.70183 -300.884269 -300.9034138 0.0003038862471 0.2536978469 0.08066884258 0.0118296585 + 1777 63 1604.70183 -300.8859871 -300.903892 0.0002842049994 0.2459807016 0.06653314188 0.01179894942 + 1778 63 1604.70183 -300.8891216 -300.9042326 0.0002398564181 0.2382240245 0.1065524981 0.0124316165 + 1779 63 1604.70183 -300.8903909 -300.9046115 0.0002257225494 0.2319634251 0.08556001491 0.01210339465 + 1780 63 1604.70183 -300.8938081 -300.9051837 0.0001805637043 0.2187786572 0.0656817627 0.0115357532 + 1781 63 1604.70183 -300.8258265 -300.8329203 0.0001126002143 0.5746067755 0.7696926803 0.02060419684 + 1782 63 1604.70183 -300.8989104 -300.9039288 7.965847259e-05 0.2210109177 0.1959501679 0.0130408481 + 1783 63 1604.70183 -300.8956277 -300.9051255 0.0001507587461 0.2152203582 0.0951464456 0.01193484481 + 1784 63 1604.70183 -300.8974049 -300.9054262 0.0001273223804 0.2104510465 0.06599897376 0.01112936615 + 1785 63 1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 + 1786 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 + 1787 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 + 1788 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 + 1789 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 + 1790 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 + 1791 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 + 1792 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 + 1793 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 + 1794 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 + 1795 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 + 1796 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 + 1797 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 + 1798 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 + 1799 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 + 1800 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 +# s_vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1801 62 1604.70183 -294.9385683 -294.8464567 0.001485670141 1.070426487 1.936865193 0.05832736336 + 1802 62 1604.70183 -295.0705782 -295.0536882 0.0002724198054 0.3624041614 0.08041896133 0.01963926036 + 1803 62 1604.70183 -295.0704293 -295.0537321 0.0002693099321 0.3620463001 0.07305595364 0.01964684254 + 1804 62 1604.70183 -295.0716759 -295.0540018 0.0002850655322 0.3582152084 0.04177577511 0.01975957494 + 1805 62 1604.70183 -295.0721706 -295.0539914 0.0002932129582 0.3575191311 0.04851777377 0.0198828349 + 1806 62 1604.70183 -295.0730857 -295.0539856 0.0003080664453 0.3525004676 0.02910152903 0.02030540824 + 1807 62 1604.70183 -295.0733378 -295.053941 0.0003128511795 0.3514460169 0.03746575669 0.02046967407 + 1808 62 1604.70183 -295.0738899 -295.053892 0.0003225470666 0.3521410904 0.0277012169 0.02039113108 + 1809 62 1604.70183 -295.0742257 -295.0538036 0.0003293891195 0.3528522531 0.03202675709 0.0203202678 + 1810 62 1604.70183 -295.0742842 -295.0537477 0.0003312333821 0.3585752922 0.02262651179 0.02016194721 + 1811 62 1604.70183 -295.0742797 -295.0537638 0.0003309004845 0.3578913432 0.01969124237 0.0201639346 + 1812 62 1604.70183 -295.0039716 -294.970757 0.0005357204805 0.588483367 0.805841392 0.02738146314 + 1813 62 1604.70183 -295.0168707 -294.9904052 0.0004268640653 0.4884776218 0.5736876726 0.02074884478 + 1814 62 1604.70183 -295.0277991 -295.005392 0.0003614046279 0.4135424974 0.4288010958 0.02026721394 + 1815 62 1604.70183 -295.0424207 -295.0199643 0.0003622001151 0.3512778184 0.4788589248 0.02591946034 + 1816 62 1604.70183 -295.0500146 -295.0334233 0.0002676017096 0.3197418822 0.3523211178 0.02273450206 + 1817 62 1604.70183 -295.0594535 -295.0457463 0.0002210826094 0.3810912578 0.364632667 0.02147135949 + 1818 62 1604.70183 -295.0666031 -295.0529039 0.0002209545043 0.3619881179 0.1424499642 0.02036414153 + 1819 62 1604.70183 -295.0678908 -295.0528367 0.000242806795 0.371273357 0.1613427988 0.02102055327 + 1820 62 1604.70183 -295.6995041 -295.7667974 0.001085376687 0.7718776505 1.241933429 0.05454121159 + 1821 62 1604.70183 -295.733087 -295.8428527 0.001770415429 0.4798311746 0.06042308731 0.02671878367 + 1822 62 1604.70183 -295.7329801 -295.8430049 0.001774594039 0.4878913252 0.06690064222 0.02662084527 + 1823 62 1604.70183 -295.7333145 -295.8432599 0.001773313175 0.4779135277 0.03776811079 0.02623670892 + 1824 62 1604.70183 -295.7333306 -295.8432638 0.001773114885 0.4771541964 0.04101536582 0.02619082297 + 1825 62 1604.70183 -295.7331776 -295.8433898 0.001777616595 0.4780591163 0.02632908316 0.02634369778 + 1826 62 1604.70183 -295.732997 -295.8434206 0.001781026452 0.4795050998 0.03543869754 0.02648807263 + 1827 62 1604.70183 -295.7325301 -295.8435125 0.00179003847 0.4810159225 0.02411023484 0.02637407109 + 1828 62 1604.70183 -295.7322751 -295.8435306 0.001794443786 0.4820591695 0.03077112026 0.02632112555 + 1829 62 1604.70183 -295.7318992 -295.8436004 0.001801632153 0.4806814579 0.01562662785 0.02645908945 + 1830 62 1604.70183 -295.7317727 -295.8436057 0.001803756998 0.4803517715 0.01708384052 0.02653112154 + 1831 62 1604.70183 -295.7198453 -295.8167845 0.001563536512 0.5702782055 0.4894330363 0.03355708777 + 1832 62 1604.70183 -295.7214065 -295.8230259 0.001639021218 0.5587419052 0.3758007258 0.02850077613 + 1833 62 1604.70183 -295.7256184 -295.8292232 0.001671044153 0.5228417758 0.2702858705 0.02738668964 + 1834 62 1604.70183 -295.7300066 -295.83394 0.001676344112 0.4899442968 0.3148796555 0.03022012438 + 1835 62 1604.70183 -295.7310707 -295.8386637 0.001735371325 0.4943681628 0.1730625895 0.02770489643 + 1836 62 1604.70183 -295.7302203 -295.8399442 0.001769741077 0.5200616762 0.1749793019 0.02582518841 + 1837 62 1604.70183 -295.7320332 -295.8416248 0.00176760572 0.4887794742 0.1010047833 0.02626277216 + 1838 62 1604.70183 -295.7328397 -295.8420227 0.001761016484 0.4720341106 0.1152879517 0.02696498176 + 1839 62 1604.70183 -294.9503176 -294.8382597 0.00180738598 1.162778457 2.058118771 0.06100981888 + 1840 62 1604.70183 -295.1100337 -295.0875434 0.0003627463297 0.4212661204 0.1272566374 0.02319987604 + 1841 62 1604.70183 -295.110917 -295.0877404 0.0003738154065 0.427766498 0.1535920653 0.02344718653 + 1842 62 1604.70183 -295.1137645 -295.0897485 0.000387354187 0.4089831454 0.0919085924 0.02334214118 + 1843 62 1604.70183 -295.1150225 -295.0902028 0.0004003180639 0.4047008548 0.1148826245 0.02340651135 + 1844 62 1604.70183 -295.1161077 -295.0912372 0.0004011369028 0.403464847 0.07476920569 0.02383037368 + 1845 62 1604.70183 -295.1161169 -295.091241 0.0004012234927 0.4034944091 0.07566021039 0.02384093953 + 1846 62 1604.70183 -295.1160879 -295.0919271 0.0003896901333 0.4061485448 0.05720549079 0.02345929956 + 1847 62 1604.70183 -295.1157846 -295.0923212 0.0003784422998 0.4124588093 0.08758261141 0.02320442386 + 1848 62 1604.70183 -295.1158543 -295.0928299 0.0003713621018 0.4122995555 0.05949483075 0.02320208454 + 1849 62 1604.70183 -295.1157515 -295.0932507 0.0003629162114 0.414448951 0.05423584132 0.0233362537 + 1850 62 1604.70183 -295.0249841 -294.981282 0.0007048723698 0.6928444803 0.9234967041 0.03133917843 + 1851 62 1604.70183 -295.1161256 -295.0935197 0.0003646116394 0.4122516273 0.03621646964 0.02343793875 + 1852 62 1604.70183 -295.1165406 -295.0937106 0.0003682258473 0.4103645234 0.04645181891 0.02366340269 + 1853 62 1604.70183 -295.1171254 -295.0938805 0.0003749170932 0.4058873933 0.03076074258 0.0235992141 + 1854 62 1604.70183 -295.1173472 -295.093914 0.0003779545489 0.4042779745 0.03399974318 0.02360602196 + 1855 62 1604.70183 -295.1174937 -295.0939969 0.0003789807092 0.4055330752 0.02214248645 0.02365115914 + 1856 62 1604.70183 -295.117599 -295.0940078 0.0003805029258 0.4071696485 0.03072664822 0.02374413115 + 1857 62 1604.70183 -295.1177133 -295.0940237 0.0003820896372 0.40777421 0.01965117363 0.02365736507 + 1858 62 1604.70183 -295.1177533 -295.0940064 0.0003830144895 0.4082616683 0.02250610148 0.0235808823 + 1859 62 1604.70183 -295.0413596 -295.0077715 0.0005417429196 0.5960706055 0.6723254144 0.02492811137 + 1860 62 1604.70183 -295.0567579 -295.0284846 0.0004560221107 0.5102767664 0.4990357282 0.02217867935 + 1861 62 1604.70183 -295.0748176 -295.0474413 0.0004415536376 0.4750931764 0.5617965412 0.02618008829 + 1862 62 1604.70183 -295.0872166 -295.0650615 0.0003573400344 0.4273416109 0.3763318358 0.02277362311 + 1863 62 1604.70183 -295.095891 -295.0746943 0.0003418821263 0.4733790243 0.4005004763 0.02318018701 + 1864 62 1604.70183 -295.1043742 -295.083709 0.0003333100309 0.4199726465 0.1971474907 0.02299193042 + 1865 62 1604.70183 -295.1061287 -295.0842832 0.0003523481036 0.4302909458 0.2301211223 0.02360391922 +# vP.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1866 215 5415.868678 -1036.544852 -1036.518623 0.0001219973795 0.222588612 0.1455333724 0.003905330285 + 1867 215 5415.868678 -1036.551561 -1036.524675 0.0001250494578 0.1540475389 0.04865629092 0.003778815192 + 1868 215 5415.868678 -1036.545869 -1036.519724 0.0001216026072 0.2075115841 0.1182395714 0.003787452361 + 1869 215 5415.868678 -1036.547752 -1036.521456 0.0001223082918 0.1836555683 0.1204748543 0.003866246078 + 1870 215 5415.868678 -1036.548353 -1036.521815 0.0001234325949 0.1802387097 0.1537923189 0.004112114172 + 1871 215 5415.868678 -1036.54901 -1036.522616 0.0001227627559 0.1728669009 0.1181713349 0.00382215829 + 1872 215 5415.868678 -1036.550286 -1036.523741 0.0001234651394 0.1709897471 0.09590202083 0.004009770198 + 1873 215 5415.868678 -1036.550694 -1036.524159 0.0001234197838 0.1658062308 0.06651800554 0.003693812837 + 1874 215 5415.868678 -1036.551129 -1036.524443 0.0001241213104 0.1639044675 0.06506700127 0.003672321081 + 1875 215 5415.868678 -1036.551394 -1036.524643 0.0001244259594 0.1574004086 0.03789590619 0.003558060565 +# vv.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1876 214 5415.868678 -1030.756602 -1030.827092 0.000329392429 0.3787503283 0.3690492999 0.01161147081 + 1877 214 5415.868678 -1030.757728 -1030.831236 0.0003434925475 0.3510788738 0.206246824 0.01115836417 + 1878 214 5415.868678 -1030.757389 -1030.832172 0.0003494544436 0.3483387265 0.1753841469 0.0115080525 + 1879 214 5415.868678 -1030.756441 -1030.833731 0.000361167419 0.3487464434 0.1305811393 0.01121590872 + 1880 214 5415.868678 -1030.752123 -1030.835231 0.000388352349 0.373918521 0.1712622619 0.01085578313 + 1881 214 5415.868678 -1030.753319 -1030.835309 0.0003831306624 0.3650058349 0.1384739781 0.01085079022 + 1882 214 5415.868678 -1030.751859 -1030.836422 0.0003951542511 0.3691588659 0.08661607918 0.0103828559 + 1883 214 5415.868678 -1031.318978 -1031.461821 0.0006674893808 0.7477258704 0.2826455022 0.01716047903 + 1884 214 5415.868678 -1031.324955 -1031.465067 0.0006547268399 0.6978459332 0.2065295166 0.01824016763 + 1885 214 5415.868678 -1031.333286 -1031.4678 0.0006285708685 0.6237946137 0.2160317144 0.02013225139 + 1886 214 5415.868678 -1031.333954 -1031.470432 0.0006377498343 0.6372421827 0.1228543654 0.01849922816 + 1887 214 5415.868678 -1031.333629 -1031.471654 0.0006449769186 0.6592371745 0.1258656337 0.01704078104 + 1888 214 5415.868678 -1031.335614 -1031.472689 0.0006405392488 0.6394463924 0.07554789307 0.0179063676 + 1889 214 5415.868678 -1031.337213 -1031.473011 0.0006345706346 0.6217508067 0.110225689 0.01895672233 + 1890 214 5415.868678 -1031.336859 -1031.4736 0.0006389777979 0.6303481137 0.07186162854 0.01847703125 + 1891 214 5415.868678 -1030.785806 -1030.838186 0.0002447633103 0.4569501242 0.4067819182 0.0123820735 + 1892 214 5415.868678 -1030.788573 -1030.843044 0.0002545381743 0.4221914487 0.2451309087 0.01194100274 + 1893 214 5415.868678 -1030.789643 -1030.844175 0.0002548240628 0.4119928889 0.2296418926 0.01281599085 + 1894 214 5415.868678 -1030.789796 -1030.846722 0.0002660104798 0.4096579126 0.1735900426 0.01227911728 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod new file mode 100644 index 0000000000..6e8407f4d4 --- /dev/null +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -0,0 +1,27 @@ +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000 +EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988 +Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527 +Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031 +aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748 +aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263 +aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490 +iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986 +iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972 +s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057 +s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977 +s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432 +s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989 +s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761 +s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467 +s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041 +s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398 +vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631 +vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.000413 0.000614 0.011846 0.020437 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/InP/README.md b/examples/PACKAGES/pod/InP/README.md new file mode 100644 index 0000000000..f23050df3f --- /dev/null +++ b/examples/PACKAGES/pod/InP/README.md @@ -0,0 +1,16 @@ +### POD example for InP + +We will fit a potential to the `InP` training data in the `XYZ` directory, which houses `.xyz` files + +Please download the training data from [the repo](https://github.com/cesmix-mit/pod-examples/tree/main/JCP2023_InP/XYZ) + +Fit POD with + + lmp -in InP_fit.pod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in InP_mdrun.pod + + + diff --git a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz new file mode 100644 index 0000000000..307a77ec5e --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz @@ -0,0 +1,10 @@ +8 +Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.915 0.0 2.915 -0.0 -0.0 0.0 +In 0.0 2.915 2.915 -0.0 0.0 -0.0 +In 2.915 2.915 0.0 -0.0 0.0 0.0 +P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 +P 4.3725 1.4575 1.4575 0.0 0.0 0.0 +P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 +P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz new file mode 100644 index 0000000000..e643085270 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz @@ -0,0 +1,2616 @@ +4 +Lattice="4.1299634 0.0 0.0 2.0649817 3.5766533 0.0 0.0 0.0 6.7867689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33946215 stress="-8.93749 0.0 0.0 0.0 -8.93749 0.0 0.0 0.0 -9.48052" pbc="T T T" +In 2.06498 1.19222 2.54117 -0.0 0.0 -0.002348 +In 4.12996 2.38444 5.93455 0.0 0.0 -0.002348 +P 2.06498 1.19222 0.0 -0.0 -0.0 0.002348 +P 4.12996 2.38444 3.39338 0.0 -0.0 0.002348 +4 +Lattice="3.9456512 0.0 0.0 1.9728256 3.4170342 0.0 0.0 0.0 6.5111923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99216114 stress="111.79665 0.0 0.0 0.0 111.79665 0.0 0.0 0.0 111.28015" pbc="T T T" +In 1.97283 1.13901 2.42809 0.0 -0.0 -0.007548 +In 3.94565 2.27802 5.68368 -0.0 0.0 -0.007548 +P 1.97283 1.13901 0.0 0.0 0.0 0.007548 +P 3.94565 2.27802 3.2556 -0.0 -0.0 0.007548 +4 +Lattice="3.900777 0.0 0.0 1.9503884 3.3781719 0.0 0.0 0.0 6.4481793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75980296 stress="153.1609 -0.0 0.0 -0.0 153.1609 0.0 0.0 0.0 152.47909" pbc="T T T" +In 1.95039 1.12606 2.40124 0.0 0.0 -0.013208 +In 3.90078 2.25211 5.62533 0.0 -0.0 -0.013208 +P 1.95039 1.12606 0.0 -0.0 0.0 0.013208 +P 3.90078 2.25211 3.22409 -0.0 -0.0 0.013208 +4 +Lattice="3.8604536 0.0 0.0 1.9302268 3.3432508 0.0 0.0 0.0 6.3937988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49408247 stress="194.86735 0.0 0.0 0.0 194.86734 0.0 0.0 0.0 194.23006" pbc="T T T" +In 1.93023 1.11442 2.37721 0.0 -0.0 -0.018457 +In 3.86045 2.22883 5.57411 0.0 0.0 -0.018457 +P 1.93023 1.11442 0.0 -0.0 0.0 0.018457 +P 3.86045 2.22883 3.1969 -0.0 0.0 0.018457 +4 +Lattice="3.8239403 0.0 0.0 1.9119702 3.3116295 0.0 0.0 0.0 6.3452935" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20222587 stress="237.04347 0.0 0.0 0.0 237.04348 -0.0 0.0 -0.0 236.41326" pbc="T T T" +In 1.91197 1.10388 2.35569 -0.0 -0.0 -0.027867 +In 3.82394 2.20775 5.52834 0.0 0.0 -0.027867 +P 1.91197 1.10388 0.0 -0.0 -0.0 0.027867 +P 3.82394 2.20775 3.17265 0.0 -0.0 0.027867 +4 +Lattice="3.7888561 0.0 0.0 1.894428 3.2812455 0.0 0.0 0.0 6.3068915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88899513 stress="279.55873 -0.0 0.0 -0.0 279.55871 0.0 0.0 0.0 278.83394" pbc="T T T" +In 1.89443 1.09375 2.3355 -0.0 0.0 -0.031726 +In 3.78886 2.1875 5.48895 -0.0 0.0 -0.031726 +P 1.89443 1.09375 0.0 -0.0 -0.0 0.031726 +P 3.78886 2.1875 3.15345 0.0 -0.0 0.031726 +4 +Lattice="3.7561 0.0 0.0 1.87805 3.252878 0.0 0.0 0.0 6.2727242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55730043 stress="322.55419 0.0 0.0 0.0 322.55419 0.0 0.0 0.0 321.74427" pbc="T T T" +In 1.87805 1.08429 2.31696 0.0 0.0 -0.040167 +In 3.7561 2.16859 5.45332 -0.0 -0.0 -0.040167 +P 1.87805 1.08429 0.0 -0.0 -0.0 0.040167 +P 3.7561 2.16859 3.13636 0.0 -0.0 0.040167 +4 +Lattice="3.7254076 0.0 0.0 1.8627038 3.2262976 0.0 0.0 0.0 6.2437458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.2153404 stress="365.05668 -0.0 0.0 -0.0 365.05668 0.0 0.0 0.0 364.98465" pbc="T T T" +In 1.8627 1.07543 2.29945 0.0 -0.0 -0.043673 +In 3.72541 2.15087 5.42132 -0.0 -0.0 -0.043673 +P 1.8627 1.07543 0.0 -0.0 -0.0 0.043673 +P 3.72541 2.15087 3.12187 0.0 0.0 0.043673 +4 +Lattice="3.6943448 0.0 0.0 1.8471724 3.1993964 0.0 0.0 0.0 6.2222371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85354169 stress="408.87277 -0.0 0.0 -0.0 408.87276 0.0 0.0 0.0 408.92829" pbc="T T T" +In 1.84717 1.06647 2.28275 -0.0 0.0 -0.052141 +In 3.69434 2.13293 5.39387 0.0 0.0 -0.052141 +P 1.84717 1.06647 0.0 -0.0 -0.0 0.052141 +P 3.69434 2.13293 3.11112 -0.0 -0.0 0.052141 +4 +Lattice="4.0565138 0.0 0.0 2.0282569 3.5130439 0.0 0.0 0.0 6.6737356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30657301 stress="30.92871 -0.0 0.0 -0.0 30.9287 0.0 0.0 0.0 30.38672" pbc="T T T" +In 2.02826 1.17101 2.49564 0.0 -0.0 -0.003688 +In 4.05651 2.34203 5.83251 -0.0 -0.0 -0.003688 +P 2.02826 1.17101 0.0 -0.0 0.0 0.003688 +P 4.05651 2.34203 3.33687 0.0 0.0 0.003688 +4 +Lattice="3.9967168 0.0 0.0 1.9983584 3.4612582 0.0 0.0 0.0 6.5847507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18005062 stress="71.0339 -0.0 0.0 -0.0 71.0339 0.0 0.0 0.0 70.64943" pbc="T T T" +In 1.99836 1.15375 2.45894 -0.0 -0.0 -0.004521 +In 3.99672 2.30751 5.75132 0.0 0.0 -0.004521 +P 1.99836 1.15375 0.0 -0.0 0.0 0.004521 +P 3.99672 2.30751 3.29238 0.0 0.0 0.004521 +4 +Lattice="4.5464258 0.0 0.0 2.2732129 3.9373206 0.0 0.0 0.0 7.4607306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83772988 stress="-104.37577 0.0 0.0 0.0 -104.37579 0.0 0.0 0.0 -103.9978" pbc="T T T" +In 2.27321 1.31244 2.80591 0.0 0.0 0.00492 +In 4.54643 2.62488 6.53627 -0.0 0.0 0.00492 +P 2.27321 1.31244 0.0 -0.0 -0.0 -0.00492 +P 4.54643 2.62488 3.73037 0.0 -0.0 -0.00492 +4 +Lattice="4.1745205 0.0 0.0 2.0872602 3.6152406 0.0 0.0 0.0 6.8556476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30159325 stress="-28.61775 0.0 0.0 0.0 -28.61775 0.0 0.0 0.0 -29.00323" pbc="T T T" +In 2.08726 1.20508 2.56881 0.0 -0.0 -0.002378 +In 4.17452 2.41016 5.99664 0.0 0.0 -0.002378 +P 2.08726 1.20508 0.0 -0.0 0.0 0.002378 +P 4.17452 2.41016 3.42782 -0.0 -0.0 0.002378 +4 +Lattice="4.2269616 0.0 0.0 2.1134808 3.6606562 0.0 0.0 0.0 6.9389806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20780056 stress="-48.06392 -0.0 0.0 -0.0 -48.06392 0.0 0.0 0.0 -48.30701" pbc="T T T" +In 2.11348 1.22022 2.60142 -0.0 -0.0 0.000257 +In 4.22696 2.44044 6.07091 0.0 -0.0 0.000257 +In 2.11348 1.22022 0.0 -0.0 0.0 -0.000257 +In 4.22696 2.44044 3.46949 0.0 -0.0 -0.000257 +4 +Lattice="4.2926326 0.0 0.0 2.1463163 3.7175288 0.0 0.0 0.0 7.0431371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02621709 stress="-67.2844 0.0 0.0 0.0 -67.2844 0.0 0.0 0.0 -67.41716" pbc="T T T" +In 2.14632 1.23918 2.64266 0.0 0.0 -0.000245 +In 4.29263 2.47835 6.16422 -0.0 -0.0 -0.000245 +P 2.14632 1.23918 0.0 0.0 -0.0 0.000245 +P 4.29263 2.47835 3.52157 -0.0 -0.0 0.000245 +4 +Lattice="4.3820634 0.0 0.0 2.1910317 3.7949784 0.0 0.0 0.0 7.1863213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68388388 stress="-86.04369 0.0 0.0 0.0 -86.04369 -0.0 0.0 -0.0 -85.98526" pbc="T T T" +In 2.19103 1.26499 2.69846 -0.0 0.0 0.002734 +In 4.38206 2.52999 6.29162 0.0 -0.0 0.002734 +P 2.19103 1.26499 0.0 -0.0 0.0 -0.002734 +P 4.38206 2.52999 3.59316 -0.0 0.0 -0.002734 +8 +Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.90732287 stress="914.78938 0.0 0.0 0.0 914.78938 -0.0 0.0 -0.0 914.78938" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.5 0.0 2.5 0.0 -0.0 0.0 +In 0.0 2.5 2.5 0.0 -0.0 0.0 +In 2.5 2.5 0.0 0.0 0.0 0.0 +P 1.25 1.25 3.75 -0.0 0.0 -0.0 +P 3.75 1.25 1.25 -0.0 0.0 -0.0 +P 1.25 3.75 1.25 -0.0 0.0 -0.0 +P 3.75 3.75 3.75 -0.0 0.0 -0.0 +8 +Lattice="5.01 0.0 0.0 0.0 5.01 0.0 0.0 0.0 5.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.33111609 stress="891.06299 -0.0 -0.0 -0.0 891.06299 -0.0 -0.0 -0.0 891.06299" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.505 0.0 2.505 0.0 -0.0 0.0 +In 0.0 2.505 2.505 0.0 -0.0 0.0 +In 2.505 2.505 0.0 0.0 -0.0 0.0 +P 1.2525 1.2525 3.7575 -0.0 0.0 -0.0 +P 3.7575 1.2525 1.2525 -0.0 0.0 -0.0 +P 1.2525 3.7575 1.2525 -0.0 0.0 -0.0 +P 3.7575 3.7575 3.7575 -0.0 0.0 -0.0 +8 +Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.11351114 stress="380.35913 -0.0 0.0 -0.0 380.35913 -0.0 0.0 -0.0 380.35913" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.5 0.0 2.5 -0.0 0.0 -0.0 +In 0.0 2.5 2.5 -0.0 -0.0 -0.0 +In 2.5 2.5 0.0 0.0 -0.0 0.0 +P 2.5 2.5 2.5 0.0 0.0 0.0 +P 2.5 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.5 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.5 0.0 0.0 0.0 +8 +Lattice="5.02 0.0 0.0 0.0 5.02 0.0 0.0 0.0 5.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.74566406 stress="872.39603 0.0 0.0 0.0 872.39603 0.0 0.0 0.0 872.39603" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.51 0.0 2.51 -0.0 0.0 0.0 +In 0.0 2.51 2.51 -0.0 0.0 0.0 +In 2.51 2.51 0.0 0.0 0.0 0.0 +P 1.255 1.255 3.765 -0.0 -0.0 -0.0 +P 3.765 1.255 1.255 -0.0 -0.0 -0.0 +P 1.255 3.765 1.255 -0.0 -0.0 -0.0 +P 3.765 3.765 3.765 -0.0 -0.0 -0.0 +8 +Lattice="5.03 0.0 0.0 0.0 5.03 0.0 0.0 0.0 5.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.1510292 stress="845.74903 0.0 -0.0 0.0 845.74903 0.0 -0.0 0.0 845.74903" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.515 0.0 2.515 -0.0 0.0 -0.0 +In 0.0 2.515 2.515 -0.0 -0.0 -0.0 +In 2.515 2.515 0.0 -0.0 0.0 -0.0 +P 1.2575 1.2575 3.7725 0.0 0.0 0.0 +P 3.7725 1.2575 1.2575 0.0 -0.0 0.0 +P 1.2575 3.7725 1.2575 0.0 -0.0 0.0 +P 3.7725 3.7725 3.7725 0.0 0.0 0.0 +8 +Lattice="5.04 0.0 0.0 0.0 5.04 0.0 0.0 0.0 5.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.54747446 stress="823.47505 0.0 0.0 0.0 823.47505 -0.0 0.0 -0.0 823.47505" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.52 0.0 2.52 0.0 -0.0 0.0 +In 0.0 2.52 2.52 -0.0 0.0 -0.0 +In 2.52 2.52 0.0 -0.0 -0.0 -0.0 +P 1.26 1.26 3.78 0.0 0.0 0.0 +P 3.78 1.26 1.26 0.0 0.0 0.0 +P 1.26 3.78 1.26 0.0 0.0 0.0 +P 3.78 3.78 3.78 0.0 0.0 0.0 +8 +Lattice="5.05 0.0 0.0 0.0 5.05 0.0 0.0 0.0 5.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93512423 stress="802.19744 0.0 0.0 0.0 802.19744 0.0 0.0 0.0 802.19744" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.525 0.0 2.525 0.0 0.0 0.0 +In 0.0 2.525 2.525 0.0 -0.0 -0.0 +In 2.525 2.525 0.0 0.0 -0.0 -0.0 +P 1.2625 1.2625 3.7875 -0.0 0.0 -0.0 +P 3.7875 1.2625 1.2625 -0.0 0.0 -0.0 +P 1.2625 3.7875 1.2625 -0.0 0.0 -0.0 +P 3.7875 3.7875 3.7875 -0.0 0.0 -0.0 +8 +Lattice="5.06 0.0 0.0 0.0 5.06 0.0 0.0 0.0 5.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.3140736 stress="780.74228 0.0 -0.0 0.0 780.74228 0.0 -0.0 0.0 780.74228" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.53 0.0 2.53 0.0 -0.0 -0.0 +In 0.0 2.53 2.53 0.0 0.0 -0.0 +In 2.53 2.53 0.0 -0.0 0.0 0.0 +P 1.265 1.265 3.795 0.0 0.0 0.0 +P 3.795 1.265 1.265 -0.0 0.0 0.0 +P 1.265 3.795 1.265 -0.0 0.0 0.0 +P 3.795 3.795 3.795 0.0 0.0 0.0 +8 +Lattice="5.07 0.0 0.0 0.0 5.07 0.0 0.0 0.0 5.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.68445805 stress="763.16104 -0.0 -0.0 -0.0 763.16104 -0.0 -0.0 -0.0 763.16104" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.535 0.0 2.535 -0.0 0.0 0.0 +In 0.0 2.535 2.535 -0.0 0.0 -0.0 +In 2.535 2.535 0.0 0.0 -0.0 -0.0 +P 1.2675 1.2675 3.8025 0.0 -0.0 0.0 +P 3.8025 1.2675 1.2675 0.0 -0.0 0.0 +P 1.2675 3.8025 1.2675 0.0 0.0 0.0 +P 3.8025 3.8025 3.8025 0.0 -0.0 0.0 +8 +Lattice="5.08 0.0 0.0 0.0 5.08 0.0 0.0 0.0 5.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.04644254 stress="740.3765 -0.0 -0.0 -0.0 740.3765 -0.0 -0.0 -0.0 740.3765" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.54 0.0 2.54 0.0 -0.0 0.0 +In 0.0 2.54 2.54 0.0 0.0 -0.0 +In 2.54 2.54 0.0 0.0 -0.0 -0.0 +P 1.27 1.27 3.81 -0.0 0.0 -0.0 +P 3.81 1.27 1.27 0.0 0.0 0.0 +P 1.27 3.81 1.27 0.0 0.0 0.0 +P 3.81 3.81 3.81 -0.0 0.0 0.0 +8 +Lattice="5.09 0.0 0.0 0.0 5.09 0.0 0.0 0.0 5.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.400158 stress="720.69849 0.0 0.0 0.0 720.69849 -0.0 0.0 -0.0 720.69849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.545 0.0 2.545 0.0 -0.0 0.0 +In 0.0 2.545 2.545 -0.0 0.0 0.0 +In 2.545 2.545 0.0 -0.0 -0.0 -0.0 +P 1.2725 1.2725 3.8175 -0.0 0.0 -0.0 +P 3.8175 1.2725 1.2725 -0.0 0.0 -0.0 +P 1.2725 3.8175 1.2725 -0.0 0.0 -0.0 +P 3.8175 3.8175 3.8175 0.0 0.0 -0.0 +8 +Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.74572124 stress="700.33258 0.0 0.0 0.0 700.33258 -0.0 0.0 -0.0 700.33258" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.55 0.0 2.55 0.0 0.0 0.0 +In 0.0 2.55 2.55 -0.0 0.0 0.0 +In 2.55 2.55 0.0 0.0 -0.0 0.0 +P 1.275 1.275 3.825 -0.0 -0.0 -0.0 +P 3.825 1.275 1.275 -0.0 -0.0 -0.0 +P 1.275 3.825 1.275 -0.0 -0.0 -0.0 +P 3.825 3.825 3.825 -0.0 -0.0 -0.0 +8 +Lattice="5.11 0.0 0.0 0.0 5.11 0.0 0.0 0.0 5.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.0832711 stress="681.91445 0.0 0.0 0.0 681.91445 0.0 0.0 0.0 681.91445" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.555 0.0 2.555 -0.0 -0.0 -0.0 +In 0.0 2.555 2.555 0.0 -0.0 -0.0 +In 2.555 2.555 0.0 0.0 -0.0 0.0 +P 1.2775 1.2775 3.8325 -0.0 0.0 -0.0 +P 3.8325 1.2775 1.2775 -0.0 0.0 -0.0 +P 1.2775 3.8325 1.2775 -0.0 0.0 -0.0 +P 3.8325 3.8325 3.8325 -0.0 0.0 -0.0 +8 +Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.60415475 stress="249.70515 -0.0 0.0 -0.0 249.70515 -0.0 0.0 -0.0 249.70515" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.55 0.0 2.55 0.0 -0.0 -0.0 +In 0.0 2.55 2.55 -0.0 -0.0 -0.0 +In 2.55 2.55 0.0 -0.0 0.0 0.0 +P 2.55 2.55 2.55 -0.0 0.0 -0.0 +P 2.55 0.0 0.0 0.0 0.0 -0.0 +P 0.0 2.55 0.0 -0.0 0.0 -0.0 +P 0.0 0.0 2.55 -0.0 0.0 -0.0 +8 +Lattice="5.12 0.0 0.0 0.0 5.12 0.0 0.0 0.0 5.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.41294262 stress="663.30798 0.0 0.0 0.0 663.30798 -0.0 0.0 -0.0 663.30798" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56 0.0 2.56 0.0 0.0 0.0 +In 0.0 2.56 2.56 -0.0 -0.0 0.0 +In 2.56 2.56 0.0 0.0 0.0 0.0 +P 1.28 1.28 3.84 -0.0 -0.0 -0.0 +P 3.84 1.28 1.28 -0.0 -0.0 -0.0 +P 1.28 3.84 1.28 -0.0 -0.0 -0.0 +P 3.84 3.84 3.84 -0.0 -0.0 -0.0 +8 +Lattice="5.13 0.0 0.0 0.0 5.13 0.0 0.0 0.0 5.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.73481243 stress="644.55319 0.0 0.0 0.0 644.55319 0.0 0.0 0.0 644.55319" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.565 0.0 2.565 -0.0 0.0 -0.0 +In 0.0 2.565 2.565 -0.0 0.0 -0.0 +In 2.565 2.565 0.0 -0.0 -0.0 -0.0 +P 1.2825 1.2825 3.8475 0.0 0.0 0.0 +P 3.8475 1.2825 1.2825 0.0 0.0 0.0 +P 1.2825 3.8475 1.2825 0.0 0.0 0.0 +P 3.8475 3.8475 3.8475 -0.0 0.0 0.0 +8 +Lattice="5.14 0.0 0.0 0.0 5.14 0.0 0.0 0.0 5.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.04902687 stress="627.4439 0.0 -0.0 0.0 627.4439 0.0 -0.0 0.0 627.4439" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.57 0.0 2.57 -0.0 -0.0 -0.0 +In 0.0 2.57 2.57 -0.0 0.0 -0.0 +In 2.57 2.57 0.0 -0.0 0.0 -0.0 +P 1.285 1.285 3.855 0.0 -0.0 0.0 +P 3.855 1.285 1.285 0.0 -0.0 0.0 +P 1.285 3.855 1.285 0.0 -0.0 0.0 +P 3.855 3.855 3.855 0.0 -0.0 0.0 +8 +Lattice="5.15 0.0 0.0 0.0 5.15 0.0 0.0 0.0 5.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35573414 stress="609.95298 0.0 -0.0 0.0 609.95298 0.0 -0.0 0.0 609.95298" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.575 0.0 2.575 0.0 -0.0 -0.0 +In 0.0 2.575 2.575 0.0 -0.0 -0.0 +In 2.575 2.575 0.0 0.0 -0.0 -0.0 +P 1.2875 1.2875 3.8625 -0.0 0.0 0.0 +P 3.8625 1.2875 1.2875 -0.0 0.0 0.0 +P 1.2875 3.8625 1.2875 -0.0 0.0 0.0 +P 3.8625 3.8625 3.8625 0.0 0.0 0.0 +8 +Lattice="5.16 0.0 0.0 0.0 5.16 0.0 0.0 0.0 5.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.65504269 stress="592.37849 -0.0 -0.0 -0.0 592.37849 -0.0 -0.0 -0.0 592.37849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.58 0.0 2.58 0.0 -0.0 0.0 +In 0.0 2.58 2.58 -0.0 0.0 0.0 +In 2.58 2.58 0.0 0.0 -0.0 0.0 +P 1.29 1.29 3.87 -0.0 0.0 -0.0 +P 3.87 1.29 1.29 -0.0 0.0 -0.0 +P 1.29 3.87 1.29 -0.0 0.0 -0.0 +P 3.87 3.87 3.87 -0.0 0.0 -0.0 +8 +Lattice="5.17 0.0 0.0 0.0 5.17 0.0 0.0 0.0 5.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.94704781 stress="576.14456 -0.0 0.0 -0.0 576.14456 -0.0 0.0 -0.0 576.14456" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.585 0.0 2.585 -0.0 0.0 0.0 +In 0.0 2.585 2.585 0.0 0.0 0.0 +In 2.585 2.585 0.0 -0.0 0.0 0.0 +P 1.2925 1.2925 3.8775 0.0 -0.0 -0.0 +P 3.8775 1.2925 1.2925 -0.0 -0.0 -0.0 +P 1.2925 3.8775 1.2925 0.0 -0.0 -0.0 +P 3.8775 3.8775 3.8775 0.0 -0.0 -0.0 +8 +Lattice="5.18 0.0 0.0 0.0 5.18 0.0 0.0 0.0 5.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23186179 stress="559.75288 0.0 0.0 0.0 559.75288 0.0 0.0 0.0 559.75288" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.59 0.0 2.59 -0.0 0.0 0.0 +In 0.0 2.59 2.59 -0.0 0.0 0.0 +In 2.59 2.59 0.0 0.0 0.0 0.0 +P 1.295 1.295 3.885 -0.0 -0.0 -0.0 +P 3.885 1.295 1.295 -0.0 -0.0 -0.0 +P 1.295 3.885 1.295 -0.0 -0.0 -0.0 +P 3.885 3.885 3.885 -0.0 -0.0 -0.0 +8 +Lattice="5.19 0.0 0.0 0.0 5.19 0.0 0.0 0.0 5.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.50962505 stress="543.87421 0.0 -0.0 0.0 543.87421 0.0 -0.0 0.0 543.87421" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.595 0.0 2.595 -0.0 -0.0 -0.0 +In 0.0 2.595 2.595 -0.0 0.0 0.0 +In 2.595 2.595 0.0 0.0 -0.0 0.0 +P 1.2975 1.2975 3.8925 0.0 0.0 -0.0 +P 3.8925 1.2975 1.2975 0.0 0.0 -0.0 +P 1.2975 3.8925 1.2975 0.0 0.0 -0.0 +P 3.8925 3.8925 3.8925 0.0 0.0 -0.0 +8 +Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.78044211 stress="527.46643 -0.0 -0.0 -0.0 527.46643 -0.0 -0.0 -0.0 527.46643" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.6 0.0 2.6 0.0 0.0 0.0 +In 0.0 2.6 2.6 0.0 0.0 0.0 +In 2.6 2.6 0.0 0.0 0.0 0.0 +P 1.3 1.3 3.9 -0.0 -0.0 -0.0 +P 3.9 1.3 1.3 -0.0 -0.0 -0.0 +P 1.3 3.9 1.3 -0.0 -0.0 -0.0 +P 3.9 3.9 3.9 -0.0 -0.0 -0.0 +8 +Lattice="5.21 0.0 0.0 0.0 5.21 0.0 0.0 0.0 5.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.04448224 stress="512.64732 -0.0 -0.0 -0.0 512.64732 0.0 -0.0 0.0 512.64732" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.605 0.0 2.605 0.0 0.0 0.0 +In 0.0 2.605 2.605 0.0 0.0 0.0 +In 2.605 2.605 0.0 0.0 -0.0 0.0 +P 1.3025 1.3025 3.9075 -0.0 -0.0 -0.0 +P 3.9075 1.3025 1.3025 -0.0 -0.0 -0.0 +P 1.3025 3.9075 1.3025 -0.0 -0.0 -0.0 +P 3.9075 3.9075 3.9075 -0.0 -0.0 -0.0 +8 +Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57876366 stress="147.72612 -0.0 -0.0 -0.0 147.72612 0.0 -0.0 0.0 147.72612" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6 0.0 2.6 -0.0 -0.0 0.0 +In 0.0 2.6 2.6 -0.0 -0.0 -0.0 +In 2.6 2.6 0.0 -0.0 0.0 0.0 +P 2.6 2.6 2.6 0.0 -0.0 -0.0 +P 2.6 0.0 0.0 0.0 0.0 -0.0 +P 0.0 2.6 0.0 0.0 0.0 -0.0 +P 0.0 0.0 2.6 0.0 -0.0 -0.0 +8 +Lattice="5.22 0.0 0.0 0.0 5.22 0.0 0.0 0.0 5.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.30180778 stress="497.58062 -0.0 0.0 -0.0 497.58062 0.0 0.0 0.0 497.58062" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.61 0.0 2.61 0.0 -0.0 -0.0 +In 0.0 2.61 2.61 0.0 0.0 0.0 +In 2.61 2.61 0.0 0.0 0.0 -0.0 +P 1.305 1.305 3.915 -0.0 0.0 -0.0 +P 3.915 1.305 1.305 -0.0 0.0 -0.0 +P 1.305 3.915 1.305 -0.0 0.0 -0.0 +P 3.915 3.915 3.915 -0.0 -0.0 0.0 +8 +Lattice="5.23 0.0 0.0 0.0 5.23 0.0 0.0 0.0 5.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.55240718 stress="482.97363 -0.0 -0.0 -0.0 482.97363 -0.0 -0.0 -0.0 482.97363" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.615 0.0 2.615 0.0 0.0 -0.0 +In 0.0 2.615 2.615 -0.0 -0.0 0.0 +In 2.615 2.615 0.0 -0.0 -0.0 -0.0 +P 1.3075 1.3075 3.9225 0.0 -0.0 -0.0 +P 3.9225 1.3075 1.3075 0.0 -0.0 0.0 +P 1.3075 3.9225 1.3075 0.0 -0.0 0.0 +P 3.9225 3.9225 3.9225 -0.0 -0.0 -0.0 +8 +Lattice="5.24 0.0 0.0 0.0 5.24 0.0 0.0 0.0 5.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.79646907 stress="468.09455 -0.0 -0.0 -0.0 468.09455 0.0 -0.0 0.0 468.09455" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.62 0.0 2.62 0.0 -0.0 -0.0 +In 0.0 2.62 2.62 0.0 0.0 -0.0 +In 2.62 2.62 0.0 -0.0 0.0 -0.0 +P 1.31 1.31 3.93 0.0 -0.0 0.0 +P 3.93 1.31 1.31 0.0 -0.0 0.0 +P 1.31 3.93 1.31 0.0 -0.0 0.0 +P 3.93 3.93 3.93 0.0 -0.0 0.0 +8 +Lattice="5.25 0.0 0.0 0.0 5.25 0.0 0.0 0.0 5.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.0341342 stress="453.81469 0.0 0.0 0.0 453.81469 -0.0 0.0 -0.0 453.81469" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.625 0.0 2.625 -0.0 -0.0 -0.0 +In 0.0 2.625 2.625 0.0 0.0 -0.0 +In 2.625 2.625 0.0 -0.0 0.0 0.0 +P 1.3125 1.3125 3.9375 0.0 0.0 0.0 +P 3.9375 1.3125 1.3125 0.0 0.0 0.0 +P 1.3125 3.9375 1.3125 0.0 0.0 0.0 +P 3.9375 3.9375 3.9375 0.0 0.0 0.0 +8 +Lattice="5.26 0.0 0.0 0.0 5.26 0.0 0.0 0.0 5.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.26546078 stress="440.0758 0.0 -0.0 0.0 440.0758 0.0 -0.0 0.0 440.0758" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.63 0.0 2.63 0.0 0.0 0.0 +In 0.0 2.63 2.63 -0.0 0.0 0.0 +In 2.63 2.63 0.0 -0.0 0.0 0.0 +P 1.315 1.315 3.945 0.0 -0.0 -0.0 +P 3.945 1.315 1.315 0.0 -0.0 -0.0 +P 1.315 3.945 1.315 0.0 -0.0 -0.0 +P 3.945 3.945 3.945 0.0 -0.0 -0.0 +8 +Lattice="5.27 0.0 0.0 0.0 5.27 0.0 0.0 0.0 5.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.4905808 stress="426.75613 -0.0 -0.0 -0.0 426.75613 -0.0 -0.0 -0.0 426.75613" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.635 0.0 2.635 0.0 -0.0 0.0 +In 0.0 2.635 2.635 -0.0 -0.0 -0.0 +In 2.635 2.635 0.0 -0.0 0.0 0.0 +P 1.3175 1.3175 3.9525 -0.0 0.0 -0.0 +P 3.9525 1.3175 1.3175 -0.0 0.0 -0.0 +P 1.3175 3.9525 1.3175 -0.0 0.0 -0.0 +P 3.9525 3.9525 3.9525 -0.0 0.0 -0.0 +8 +Lattice="5.28 0.0 0.0 0.0 5.28 0.0 0.0 0.0 5.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.70959217 stress="413.03441 0.0 0.0 0.0 413.03441 -0.0 0.0 -0.0 413.03441" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.64 0.0 2.64 -0.0 -0.0 0.0 +In 0.0 2.64 2.64 0.0 0.0 0.0 +In 2.64 2.64 0.0 -0.0 0.0 0.0 +P 1.32 1.32 3.96 0.0 -0.0 -0.0 +P 3.96 1.32 1.32 0.0 -0.0 -0.0 +P 1.32 3.96 1.32 -0.0 -0.0 -0.0 +P 3.96 3.96 3.96 0.0 -0.0 -0.0 +8 +Lattice="5.29 0.0 0.0 0.0 5.29 0.0 0.0 0.0 5.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.92253789 stress="400.12209 0.0 -0.0 0.0 400.12209 0.0 -0.0 0.0 400.12209" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.645 0.0 2.645 0.0 0.0 0.0 +In 0.0 2.645 2.645 0.0 -0.0 -0.0 +In 2.645 2.645 0.0 -0.0 -0.0 -0.0 +P 1.3225 1.3225 3.9675 0.0 -0.0 0.0 +P 3.9675 1.3225 1.3225 -0.0 -0.0 -0.0 +P 1.3225 3.9675 1.3225 -0.0 0.0 -0.0 +P 3.9675 3.9675 3.9675 -0.0 0.0 -0.0 +8 +Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.12960189 stress="387.65632 -0.0 -0.0 -0.0 387.65632 -0.0 -0.0 -0.0 387.65632" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65 0.0 2.65 0.0 0.0 0.0 +In 0.0 2.65 2.65 -0.0 -0.0 0.0 +In 2.65 2.65 0.0 -0.0 0.0 -0.0 +P 1.325 1.325 3.975 0.0 -0.0 0.0 +P 3.975 1.325 1.325 0.0 -0.0 -0.0 +P 1.325 3.975 1.325 0.0 -0.0 -0.0 +P 3.975 3.975 3.975 -0.0 -0.0 -0.0 +8 +Lattice="5.31 0.0 0.0 0.0 5.31 0.0 0.0 0.0 5.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.3308093 stress="376.27404 -0.0 -0.0 -0.0 376.27404 0.0 -0.0 0.0 376.27404" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.655 0.0 2.655 0.0 -0.0 -0.0 +In 0.0 2.655 2.655 0.0 -0.0 0.0 +In 2.655 2.655 0.0 0.0 -0.0 0.0 +P 1.3275 1.3275 3.9825 -0.0 0.0 -0.0 +P 3.9825 1.3275 1.3275 -0.0 0.0 -0.0 +P 1.3275 3.9825 1.3275 -0.0 0.0 -0.0 +P 3.9825 3.9825 3.9825 -0.0 0.0 -0.0 +8 +Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.12608044 stress="68.64294 0.0 0.0 0.0 68.64294 -0.0 0.0 -0.0 68.64294" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65 0.0 2.65 -0.0 0.0 0.0 +In 0.0 2.65 2.65 -0.0 0.0 -0.0 +In 2.65 2.65 0.0 0.0 0.0 0.0 +P 2.65 2.65 2.65 0.0 -0.0 0.0 +P 2.65 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.65 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.65 0.0 -0.0 0.0 +8 +Lattice="5.32 0.0 0.0 0.0 5.32 0.0 0.0 0.0 5.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.52629014 stress="362.68403 -0.0 -0.0 -0.0 362.68403 0.0 -0.0 0.0 362.68403" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.66 0.0 2.66 0.0 0.0 0.0 +In 0.0 2.66 2.66 -0.0 0.0 0.0 +In 2.66 2.66 0.0 0.0 -0.0 -0.0 +P 1.33 1.33 3.99 -0.0 0.0 -0.0 +P 3.99 1.33 1.33 -0.0 -0.0 0.0 +P 1.33 3.99 1.33 -0.0 0.0 -0.0 +P 3.99 3.99 3.99 0.0 0.0 0.0 +8 +Lattice="5.33 0.0 0.0 0.0 5.33 0.0 0.0 0.0 5.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71610965 stress="350.82292 0.0 -0.0 0.0 350.82292 0.0 -0.0 0.0 350.82292" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.665 0.0 2.665 0.0 -0.0 0.0 +In 0.0 2.665 2.665 0.0 -0.0 -0.0 +In 2.665 2.665 0.0 -0.0 0.0 0.0 +P 1.3325 1.3325 3.9975 -0.0 -0.0 -0.0 +P 3.9975 1.3325 1.3325 -0.0 0.0 -0.0 +P 1.3325 3.9975 1.3325 -0.0 0.0 -0.0 +P 3.9975 3.9975 3.9975 -0.0 0.0 -0.0 +8 +Lattice="5.34 0.0 0.0 0.0 5.34 0.0 0.0 0.0 5.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.90038699 stress="339.50314 -0.0 -0.0 -0.0 339.50314 0.0 -0.0 0.0 339.50314" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.67 0.0 2.67 -0.0 -0.0 0.0 +In 0.0 2.67 2.67 -0.0 0.0 -0.0 +In 2.67 2.67 0.0 -0.0 0.0 0.0 +P 1.335 1.335 4.005 0.0 -0.0 -0.0 +P 4.005 1.335 1.335 0.0 -0.0 -0.0 +P 1.335 4.005 1.335 0.0 -0.0 -0.0 +P 4.005 4.005 4.005 0.0 -0.0 -0.0 +8 +Lattice="5.35 0.0 0.0 0.0 5.35 0.0 0.0 0.0 5.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.07920914 stress="328.14504 0.0 0.0 0.0 328.14504 -0.0 0.0 -0.0 328.14504" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.675 0.0 2.675 0.0 -0.0 0.0 +In 0.0 2.675 2.675 0.0 -0.0 0.0 +In 2.675 2.675 0.0 0.0 0.0 -0.0 +P 1.3375 1.3375 4.0125 -0.0 -0.0 -0.0 +P 4.0125 1.3375 1.3375 0.0 -0.0 -0.0 +P 1.3375 4.0125 1.3375 -0.0 -0.0 -0.0 +P 4.0125 4.0125 4.0125 -0.0 0.0 0.0 +8 +Lattice="5.36 0.0 0.0 0.0 5.36 0.0 0.0 0.0 5.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.25266839 stress="316.72112 0.0 -0.0 0.0 316.72112 0.0 -0.0 0.0 316.72112" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.68 0.0 2.68 -0.0 0.0 -0.0 +In 0.0 2.68 2.68 0.0 0.0 -0.0 +In 2.68 2.68 0.0 -0.0 -0.0 -0.0 +P 1.34 1.34 4.02 0.0 0.0 0.0 +P 4.02 1.34 1.34 0.0 0.0 0.0 +P 1.34 4.02 1.34 0.0 0.0 0.0 +P 4.02 4.02 4.02 -0.0 0.0 0.0 +8 +Lattice="5.37 0.0 0.0 0.0 5.37 0.0 0.0 0.0 5.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.42083938 stress="306.20171 -0.0 -0.0 -0.0 306.20171 -0.0 -0.0 -0.0 306.20171" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.685 0.0 2.685 0.0 -0.0 0.0 +In 0.0 2.685 2.685 -0.0 0.0 0.0 +In 2.685 2.685 0.0 -0.0 0.0 0.0 +P 1.3425 1.3425 4.0275 -0.0 -0.0 -0.0 +P 4.0275 1.3425 1.3425 0.0 0.0 -0.0 +P 1.3425 4.0275 1.3425 -0.0 -0.0 -0.0 +P 4.0275 4.0275 4.0275 0.0 0.0 -0.0 +8 +Lattice="5.38 0.0 0.0 0.0 5.38 0.0 0.0 0.0 5.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.58377308 stress="295.55637 0.0 -0.0 0.0 295.55637 0.0 -0.0 0.0 295.55637" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.69 0.0 2.69 -0.0 0.0 -0.0 +In 0.0 2.69 2.69 0.0 0.0 -0.0 +In 2.69 2.69 0.0 0.0 -0.0 0.0 +P 1.345 1.345 4.035 -0.0 -0.0 -0.0 +P 4.035 1.345 1.345 -0.0 -0.0 -0.0 +P 1.345 4.035 1.345 -0.0 0.0 -0.0 +P 4.035 4.035 4.035 0.0 0.0 -0.0 +8 +Lattice="5.39 0.0 0.0 0.0 5.39 0.0 0.0 0.0 5.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.74165769 stress="285.13743 0.0 0.0 0.0 285.13743 0.0 0.0 0.0 285.13743" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.695 0.0 2.695 -0.0 -0.0 -0.0 +In 0.0 2.695 2.695 0.0 0.0 -0.0 +In 2.695 2.695 0.0 -0.0 0.0 0.0 +P 1.3475 1.3475 4.0425 0.0 -0.0 0.0 +P 4.0425 1.3475 1.3475 0.0 -0.0 -0.0 +P 1.3475 4.0425 1.3475 0.0 0.0 -0.0 +P 4.0425 4.0425 4.0425 0.0 -0.0 0.0 +8 +Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.89454795 stress="274.67167 -0.0 0.0 -0.0 274.67167 -0.0 0.0 -0.0 274.67167" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.7 0.0 2.7 0.0 -0.0 0.0 +In 0.0 2.7 2.7 0.0 0.0 0.0 +In 2.7 2.7 0.0 -0.0 -0.0 -0.0 +P 1.35 1.35 4.05 -0.0 0.0 -0.0 +P 4.05 1.35 1.35 -0.0 0.0 -0.0 +P 1.35 4.05 1.35 -0.0 -0.0 -0.0 +P 4.05 4.05 4.05 -0.0 -0.0 -0.0 +8 +Lattice="5.41 0.0 0.0 0.0 5.41 0.0 0.0 0.0 5.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04247856 stress="265.10588 -0.0 0.0 -0.0 265.10588 -0.0 0.0 -0.0 265.10588" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.705 0.0 2.705 -0.0 0.0 -0.0 +In 0.0 2.705 2.705 -0.0 -0.0 -0.0 +In 2.705 2.705 0.0 0.0 -0.0 -0.0 +P 1.3525 1.3525 4.0575 -0.0 0.0 0.0 +P 4.0575 1.3525 1.3525 -0.0 0.0 0.0 +P 1.3525 4.0575 1.3525 0.0 0.0 0.0 +P 4.0575 4.0575 4.0575 -0.0 0.0 0.0 +8 +Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32262953 stress="8.26695 0.0 0.0 0.0 8.26695 -0.0 0.0 -0.0 8.26695" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.7 0.0 2.7 0.0 0.0 -0.0 +In 0.0 2.7 2.7 0.0 -0.0 -0.0 +In 2.7 2.7 0.0 0.0 -0.0 0.0 +P 2.7 2.7 2.7 0.0 -0.0 0.0 +P 2.7 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 2.7 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.7 0.0 -0.0 0.0 +8 +Lattice="5.42 0.0 0.0 0.0 5.42 0.0 0.0 0.0 5.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.18557035 stress="255.37037 0.0 0.0 0.0 255.37037 -0.0 0.0 -0.0 255.37037" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.71 0.0 2.71 0.0 0.0 0.0 +In 0.0 2.71 2.71 -0.0 -0.0 -0.0 +In 2.71 2.71 0.0 -0.0 -0.0 0.0 +P 1.355 1.355 4.065 -0.0 0.0 0.0 +P 4.065 1.355 1.355 -0.0 0.0 -0.0 +P 1.355 4.065 1.355 -0.0 0.0 0.0 +P 4.065 4.065 4.065 0.0 0.0 0.0 +8 +Lattice="5.43 0.0 0.0 0.0 5.43 0.0 0.0 0.0 5.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.32389911 stress="245.89246 0.0 -0.0 0.0 245.89246 -0.0 -0.0 -0.0 245.89246" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.715 0.0 2.715 0.0 0.0 -0.0 +In 0.0 2.715 2.715 0.0 0.0 0.0 +In 2.715 2.715 0.0 -0.0 0.0 0.0 +P 1.3575 1.3575 4.0725 -0.0 -0.0 -0.0 +P 4.0725 1.3575 1.3575 -0.0 -0.0 -0.0 +P 1.3575 4.0725 1.3575 -0.0 -0.0 -0.0 +P 4.0725 4.0725 4.0725 -0.0 -0.0 -0.0 +8 +Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.45752485 stress="236.59249 -0.0 -0.0 -0.0 236.59249 0.0 -0.0 0.0 236.59249" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.72 0.0 2.72 -0.0 0.0 -0.0 +In 0.0 2.72 2.72 0.0 -0.0 0.0 +In 2.72 2.72 0.0 0.0 0.0 0.0 +P 1.36 1.36 4.08 -0.0 -0.0 0.0 +P 4.08 1.36 1.36 0.0 -0.0 -0.0 +P 1.36 4.08 1.36 0.0 -0.0 0.0 +P 4.08 4.08 4.08 0.0 -0.0 0.0 +8 +Lattice="5.45 0.0 0.0 0.0 5.45 0.0 0.0 0.0 5.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.58655803 stress="227.59075 0.0 -0.0 0.0 227.59075 0.0 -0.0 0.0 227.59075" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.725 0.0 2.725 -0.0 0.0 0.0 +In 0.0 2.725 2.725 -0.0 -0.0 0.0 +In 2.725 2.725 0.0 0.0 -0.0 0.0 +P 1.3625 1.3625 4.0875 -0.0 0.0 -0.0 +P 4.0875 1.3625 1.3625 -0.0 0.0 -0.0 +P 1.3625 4.0875 1.3625 -0.0 -0.0 -0.0 +P 4.0875 4.0875 4.0875 -0.0 0.0 -0.0 +8 +Lattice="5.46 0.0 0.0 0.0 5.46 0.0 0.0 0.0 5.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71102998 stress="218.68891 -0.0 -0.0 -0.0 218.68891 0.0 -0.0 0.0 218.68891" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.73 0.0 2.73 0.0 -0.0 0.0 +In 0.0 2.73 2.73 0.0 -0.0 0.0 +In 2.73 2.73 0.0 0.0 0.0 0.0 +P 1.365 1.365 4.095 -0.0 0.0 -0.0 +P 4.095 1.365 1.365 -0.0 0.0 -0.0 +P 1.365 4.095 1.365 -0.0 -0.0 -0.0 +P 4.095 4.095 4.095 -0.0 -0.0 -0.0 +8 +Lattice="5.47 0.0 0.0 0.0 5.47 0.0 0.0 0.0 5.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.83107858 stress="210.06356 0.0 -0.0 0.0 210.06356 0.0 -0.0 0.0 210.06356" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.735 0.0 2.735 -0.0 -0.0 0.0 +In 0.0 2.735 2.735 -0.0 0.0 -0.0 +In 2.735 2.735 0.0 -0.0 -0.0 -0.0 +P 1.3675 1.3675 4.1025 0.0 -0.0 -0.0 +P 4.1025 1.3675 1.3675 0.0 -0.0 -0.0 +P 1.3675 4.1025 1.3675 0.0 0.0 0.0 +P 4.1025 4.1025 4.1025 0.0 -0.0 0.0 +8 +Lattice="5.48 0.0 0.0 0.0 5.48 0.0 0.0 0.0 5.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.94671248 stress="201.5188 -0.0 0.0 -0.0 201.5188 0.0 0.0 0.0 201.5188" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.74 0.0 2.74 -0.0 -0.0 0.0 +In 0.0 2.74 2.74 0.0 -0.0 0.0 +In 2.74 2.74 0.0 0.0 0.0 0.0 +P 1.37 1.37 4.11 -0.0 0.0 -0.0 +P 4.11 1.37 1.37 -0.0 0.0 -0.0 +P 1.37 4.11 1.37 -0.0 0.0 -0.0 +P 4.11 4.11 4.11 -0.0 0.0 -0.0 +8 +Lattice="5.49 0.0 0.0 0.0 5.49 0.0 0.0 0.0 5.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05803876 stress="193.095 0.0 0.0 0.0 193.095 0.0 0.0 0.0 193.095" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.745 0.0 2.745 0.0 -0.0 -0.0 +In 0.0 2.745 2.745 0.0 -0.0 -0.0 +In 2.745 2.745 0.0 -0.0 0.0 0.0 +P 1.3725 1.3725 4.1175 -0.0 0.0 0.0 +P 4.1175 1.3725 1.3725 0.0 -0.0 0.0 +P 1.3725 4.1175 1.3725 0.0 0.0 0.0 +P 4.1175 4.1175 4.1175 0.0 -0.0 0.0 +8 +Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16514204 stress="185.02786 0.0 -0.0 0.0 185.02786 0.0 -0.0 0.0 185.02786" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.75 0.0 2.75 0.0 0.0 -0.0 +In 0.0 2.75 2.75 -0.0 0.0 -0.0 +In 2.75 2.75 0.0 -0.0 -0.0 -0.0 +P 1.375 1.375 4.125 -0.0 0.0 0.0 +P 4.125 1.375 1.375 0.0 0.0 0.0 +P 1.375 4.125 1.375 0.0 -0.0 0.0 +P 4.125 4.125 4.125 0.0 -0.0 0.0 +8 +Lattice="5.51 0.0 0.0 0.0 5.51 0.0 0.0 0.0 5.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26803657 stress="177.05994 -0.0 0.0 -0.0 177.05994 0.0 0.0 0.0 177.05994" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.755 0.0 2.755 0.0 -0.0 0.0 +In 0.0 2.755 2.755 0.0 0.0 0.0 +In 2.755 2.755 0.0 -0.0 0.0 0.0 +P 1.3775 1.3775 4.1325 -0.0 0.0 -0.0 +P 4.1325 1.3775 1.3775 -0.0 -0.0 -0.0 +P 1.3775 4.1325 1.3775 -0.0 0.0 -0.0 +P 4.1325 4.1325 4.1325 -0.0 0.0 -0.0 +8 +Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.23643929 stress="-36.86974 -0.0 0.0 -0.0 -36.86974 -0.0 0.0 -0.0 -36.86974" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.75 0.0 2.75 -0.0 0.0 -0.0 +In 0.0 2.75 2.75 0.0 0.0 -0.0 +In 2.75 2.75 0.0 -0.0 0.0 0.0 +P 2.75 2.75 2.75 -0.0 -0.0 0.0 +P 2.75 0.0 0.0 -0.0 0.0 0.0 +P 0.0 2.75 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.75 0.0 0.0 0.0 +8 +Lattice="5.52 0.0 0.0 0.0 5.52 0.0 0.0 0.0 5.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.36679872 stress="169.25728 0.0 0.0 0.0 169.25728 0.0 0.0 0.0 169.25728" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.76 0.0 2.76 0.0 -0.0 -0.0 +In 0.0 2.76 2.76 0.0 0.0 0.0 +In 2.76 2.76 0.0 -0.0 0.0 -0.0 +P 1.38 1.38 4.14 -0.0 -0.0 0.0 +P 4.14 1.38 1.38 -0.0 -0.0 0.0 +P 1.38 4.14 1.38 0.0 -0.0 0.0 +P 4.14 4.14 4.14 0.0 -0.0 -0.0 +8 +Lattice="5.53 0.0 0.0 0.0 5.53 0.0 0.0 0.0 5.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.46157771 stress="161.65182 0.0 -0.0 0.0 161.65182 -0.0 -0.0 -0.0 161.65182" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.765 0.0 2.765 0.0 -0.0 -0.0 +In 0.0 2.765 2.765 0.0 -0.0 0.0 +In 2.765 2.765 0.0 0.0 -0.0 0.0 +P 1.3825 1.3825 4.1475 -0.0 0.0 -0.0 +P 4.1475 1.3825 1.3825 -0.0 0.0 -0.0 +P 1.3825 4.1475 1.3825 -0.0 0.0 -0.0 +P 4.1475 4.1475 4.1475 -0.0 0.0 -0.0 +8 +Lattice="5.54 0.0 0.0 0.0 5.54 0.0 0.0 0.0 5.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.55237754 stress="154.29923 0.0 0.0 0.0 154.29923 0.0 0.0 0.0 154.29923" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.77 0.0 2.77 -0.0 0.0 0.0 +In 0.0 2.77 2.77 -0.0 0.0 -0.0 +In 2.77 2.77 0.0 0.0 -0.0 -0.0 +P 1.385 1.385 4.155 0.0 -0.0 0.0 +P 4.155 1.385 1.385 0.0 -0.0 0.0 +P 1.385 4.155 1.385 0.0 -0.0 0.0 +P 4.155 4.155 4.155 0.0 -0.0 0.0 +8 +Lattice="5.55 0.0 0.0 0.0 5.55 0.0 0.0 0.0 5.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6392704 stress="147.00085 0.0 0.0 0.0 147.00085 -0.0 0.0 -0.0 147.00085" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.775 0.0 2.775 0.0 0.0 0.0 +In 0.0 2.775 2.775 -0.0 0.0 -0.0 +In 2.775 2.775 0.0 -0.0 -0.0 -0.0 +P 1.3875 1.3875 4.1625 -0.0 0.0 0.0 +P 4.1625 1.3875 1.3875 0.0 0.0 0.0 +P 1.3875 4.1625 1.3875 0.0 0.0 0.0 +P 4.1625 4.1625 4.1625 -0.0 0.0 0.0 +8 +Lattice="5.56 0.0 0.0 0.0 5.56 0.0 0.0 0.0 5.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.72232209 stress="139.73106 0.0 0.0 0.0 139.73106 -0.0 0.0 -0.0 139.73106" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.78 0.0 2.78 0.0 -0.0 0.0 +In 0.0 2.78 2.78 0.0 -0.0 0.0 +In 2.78 2.78 0.0 0.0 0.0 0.0 +P 1.39 1.39 4.17 -0.0 -0.0 -0.0 +P 4.17 1.39 1.39 -0.0 -0.0 -0.0 +P 1.39 4.17 1.39 -0.0 0.0 -0.0 +P 4.17 4.17 4.17 -0.0 0.0 -0.0 +8 +Lattice="5.57 0.0 0.0 0.0 5.57 0.0 0.0 0.0 5.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80157766 stress="132.82534 0.0 0.0 0.0 132.82534 -0.0 0.0 -0.0 132.82534" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.785 0.0 2.785 0.0 0.0 0.0 +In 0.0 2.785 2.785 -0.0 0.0 0.0 +In 2.785 2.785 0.0 -0.0 0.0 -0.0 +P 1.3925 1.3925 4.1775 0.0 -0.0 -0.0 +P 4.1775 1.3925 1.3925 0.0 -0.0 -0.0 +P 1.3925 4.1775 1.3925 0.0 -0.0 -0.0 +P 4.1775 4.1775 4.1775 0.0 -0.0 -0.0 +8 +Lattice="5.58 0.0 0.0 0.0 5.58 0.0 0.0 0.0 5.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87745843 stress="126.23283 -0.0 -0.0 -0.0 126.23283 -0.0 -0.0 -0.0 126.23283" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.79 0.0 2.79 0.0 -0.0 -0.0 +In 0.0 2.79 2.79 -0.0 0.0 -0.0 +In 2.79 2.79 0.0 -0.0 -0.0 0.0 +P 1.395 1.395 4.185 0.0 0.0 -0.0 +P 4.185 1.395 1.395 0.0 0.0 0.0 +P 1.395 4.185 1.395 0.0 0.0 0.0 +P 4.185 4.185 4.185 0.0 0.0 0.0 +8 +Lattice="5.59 0.0 0.0 0.0 5.59 0.0 0.0 0.0 5.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94934999 stress="119.50003 -0.0 -0.0 -0.0 119.50003 -0.0 -0.0 -0.0 119.50003" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.795 0.0 2.795 0.0 -0.0 -0.0 +In 0.0 2.795 2.795 -0.0 0.0 -0.0 +In 2.795 2.795 0.0 0.0 -0.0 -0.0 +P 1.3975 1.3975 4.1925 -0.0 0.0 0.0 +P 4.1925 1.3975 1.3975 0.0 0.0 0.0 +P 1.3975 4.1925 1.3975 -0.0 0.0 0.0 +P 4.1925 4.1925 4.1925 -0.0 0.0 0.0 +8 +Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01765923 stress="112.95419 0.0 -0.0 0.0 112.95419 0.0 -0.0 0.0 112.95419" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.8 0.0 2.8 0.0 0.0 -0.0 +In 0.0 2.8 2.8 -0.0 -0.0 0.0 +In 2.8 2.8 0.0 0.0 -0.0 -0.0 +P 1.4 1.4 4.2 -0.0 0.0 0.0 +P 4.2 1.4 1.4 -0.0 0.0 0.0 +P 1.4 4.2 1.4 -0.0 0.0 0.0 +P 4.2 4.2 4.2 -0.0 0.0 0.0 +8 +Lattice="5.61 0.0 0.0 0.0 5.61 0.0 0.0 0.0 5.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08244214 stress="106.68362 -0.0 0.0 -0.0 106.68362 -0.0 0.0 -0.0 106.68362" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.805 0.0 2.805 0.0 -0.0 0.0 +In 0.0 2.805 2.805 0.0 -0.0 0.0 +In 2.805 2.805 0.0 0.0 -0.0 -0.0 +P 1.4025 1.4025 4.2075 -0.0 0.0 0.0 +P 4.2075 1.4025 1.4025 -0.0 0.0 -0.0 +P 1.4025 4.2075 1.4025 0.0 0.0 -0.0 +P 4.2075 4.2075 4.2075 -0.0 0.0 -0.0 +8 +Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92303918 stress="-70.28373 0.0 0.0 0.0 -70.28373 0.0 0.0 0.0 -70.28373" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.8 0.0 2.8 -0.0 0.0 0.0 +In 0.0 2.8 2.8 -0.0 0.0 -0.0 +In 2.8 2.8 0.0 0.0 -0.0 0.0 +P 2.8 2.8 2.8 -0.0 -0.0 -0.0 +P 2.8 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.8 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.8 0.0 -0.0 -0.0 +8 +Lattice="5.62 0.0 0.0 0.0 5.62 0.0 0.0 0.0 5.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14373382 stress="100.45733 -0.0 -0.0 -0.0 100.45733 0.0 -0.0 0.0 100.45733" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.81 0.0 2.81 0.0 -0.0 0.0 +In 0.0 2.81 2.81 0.0 0.0 0.0 +In 2.81 2.81 0.0 0.0 0.0 0.0 +P 1.405 1.405 4.215 -0.0 0.0 -0.0 +P 4.215 1.405 1.405 -0.0 -0.0 -0.0 +P 1.405 4.215 1.405 -0.0 -0.0 -0.0 +P 4.215 4.215 4.215 -0.0 -0.0 -0.0 +8 +Lattice="5.63 0.0 0.0 0.0 5.63 0.0 0.0 0.0 5.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20162048 stress="94.37677 0.0 0.0 0.0 94.37677 0.0 0.0 0.0 94.37677" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.815 0.0 2.815 0.0 0.0 0.0 +In 0.0 2.815 2.815 0.0 -0.0 0.0 +In 2.815 2.815 0.0 0.0 -0.0 0.0 +P 1.4075 1.4075 4.2225 -0.0 0.0 -0.0 +P 4.2225 1.4075 1.4075 -0.0 0.0 -0.0 +P 1.4075 4.2225 1.4075 -0.0 0.0 -0.0 +P 4.2225 4.2225 4.2225 -0.0 0.0 -0.0 +8 +Lattice="5.64 0.0 0.0 0.0 5.64 0.0 0.0 0.0 5.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25614712 stress="88.55555 0.0 0.0 0.0 88.55555 0.0 0.0 0.0 88.55555" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.82 0.0 2.82 0.0 0.0 0.0 +In 0.0 2.82 2.82 0.0 -0.0 -0.0 +In 2.82 2.82 0.0 0.0 0.0 -0.0 +P 1.41 1.41 4.23 -0.0 -0.0 -0.0 +P 4.23 1.41 1.41 -0.0 0.0 0.0 +P 1.41 4.23 1.41 -0.0 0.0 0.0 +P 4.23 4.23 4.23 -0.0 0.0 0.0 +8 +Lattice="5.65 0.0 0.0 0.0 5.65 0.0 0.0 0.0 5.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.30736293 stress="82.87502 -0.0 0.0 -0.0 82.87502 -0.0 0.0 -0.0 82.87502" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.825 0.0 2.825 -0.0 0.0 -0.0 +In 0.0 2.825 2.825 -0.0 -0.0 -0.0 +In 2.825 2.825 0.0 -0.0 -0.0 -0.0 +P 1.4125 1.4125 4.2375 0.0 0.0 0.0 +P 4.2375 1.4125 1.4125 0.0 -0.0 0.0 +P 1.4125 4.2375 1.4125 0.0 -0.0 0.0 +P 4.2375 4.2375 4.2375 0.0 0.0 0.0 +8 +Lattice="5.66 0.0 0.0 0.0 5.66 0.0 0.0 0.0 5.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35533434 stress="77.04245 0.0 -0.0 0.0 77.04245 0.0 -0.0 0.0 77.04245" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.83 0.0 2.83 0.0 -0.0 -0.0 +In 0.0 2.83 2.83 0.0 -0.0 0.0 +In 2.83 2.83 0.0 0.0 -0.0 0.0 +P 1.415 1.415 4.245 -0.0 0.0 -0.0 +P 4.245 1.415 1.415 -0.0 0.0 -0.0 +P 1.415 4.245 1.415 -0.0 0.0 -0.0 +P 4.245 4.245 4.245 -0.0 0.0 -0.0 +8 +Lattice="5.67 0.0 0.0 0.0 5.67 0.0 0.0 0.0 5.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40014053 stress="71.6131 -0.0 -0.0 -0.0 71.6131 -0.0 -0.0 -0.0 71.6131" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.835 0.0 2.835 0.0 -0.0 0.0 +In 0.0 2.835 2.835 0.0 -0.0 0.0 +In 2.835 2.835 0.0 0.0 0.0 0.0 +P 1.4175 1.4175 4.2525 -0.0 0.0 -0.0 +P 4.2525 1.4175 1.4175 -0.0 0.0 -0.0 +P 1.4175 4.2525 1.4175 -0.0 0.0 -0.0 +P 4.2525 4.2525 4.2525 -0.0 0.0 -0.0 +8 +Lattice="5.68 0.0 0.0 0.0 5.68 0.0 0.0 0.0 5.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44178079 stress="66.00333 0.0 -0.0 0.0 66.00333 0.0 -0.0 0.0 66.00333" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84 0.0 2.84 0.0 -0.0 0.0 +In 0.0 2.84 2.84 0.0 -0.0 0.0 +In 2.84 2.84 0.0 0.0 0.0 0.0 +P 1.42 1.42 4.26 -0.0 0.0 -0.0 +P 4.26 1.42 1.42 -0.0 0.0 -0.0 +P 1.42 4.26 1.42 -0.0 -0.0 -0.0 +P 4.26 4.26 4.26 -0.0 -0.0 -0.0 +8 +Lattice="5.69 0.0 0.0 0.0 5.69 0.0 0.0 0.0 5.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48039501 stress="60.88085 0.0 -0.0 0.0 60.88085 0.0 -0.0 0.0 60.88085" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.845 0.0 2.845 -0.0 0.0 -0.0 +In 0.0 2.845 2.845 -0.0 0.0 -0.0 +In 2.845 2.845 0.0 -0.0 -0.0 -0.0 +P 1.4225 1.4225 4.2675 0.0 -0.0 0.0 +P 4.2675 1.4225 1.4225 0.0 -0.0 0.0 +P 1.4225 4.2675 1.4225 0.0 0.0 0.0 +P 4.2675 4.2675 4.2675 0.0 -0.0 -0.0 +8 +Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51595497 stress="55.54278 0.0 0.0 0.0 55.54278 -0.0 0.0 -0.0 55.54278" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.85 0.0 2.85 -0.0 -0.0 -0.0 +In 0.0 2.85 2.85 -0.0 -0.0 -0.0 +In 2.85 2.85 0.0 -0.0 0.0 -0.0 +P 1.425 1.425 4.275 0.0 -0.0 0.0 +P 4.275 1.425 1.425 0.0 -0.0 0.0 +P 1.425 4.275 1.425 0.0 -0.0 0.0 +P 4.275 4.275 4.275 0.0 0.0 0.0 +8 +Lattice="5.71 0.0 0.0 0.0 5.71 0.0 0.0 0.0 5.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54855587 stress="50.76694 0.0 0.0 0.0 50.76694 0.0 0.0 0.0 50.76694" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.855 0.0 2.855 0.0 0.0 0.0 +In 0.0 2.855 2.855 0.0 0.0 -0.0 +In 2.855 2.855 0.0 -0.0 -0.0 0.0 +P 1.4275 1.4275 4.2825 -0.0 -0.0 -0.0 +P 4.2825 1.4275 1.4275 0.0 -0.0 0.0 +P 1.4275 4.2825 1.4275 0.0 -0.0 0.0 +P 4.2825 4.2825 4.2825 -0.0 -0.0 -0.0 +8 +Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42582461 stress="-95.11024 0.0 0.0 0.0 -95.11024 -0.0 0.0 -0.0 -95.11024" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.85 0.0 2.85 0.0 -0.0 0.0 +In 0.0 2.85 2.85 -0.0 0.0 -0.0 +In 2.85 2.85 0.0 -0.0 -0.0 -0.0 +P 2.85 2.85 2.85 -0.0 0.0 0.0 +P 2.85 0.0 0.0 -0.0 0.0 0.0 +P 0.0 2.85 0.0 -0.0 0.0 0.0 +P 0.0 0.0 2.85 -0.0 0.0 0.0 +8 +Lattice="5.72 0.0 0.0 0.0 5.72 0.0 0.0 0.0 5.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57822204 stress="45.64217 -0.0 -0.0 -0.0 45.64217 0.0 -0.0 0.0 45.64217" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.86 0.0 2.86 0.0 -0.0 0.0 +In 0.0 2.86 2.86 0.0 -0.0 0.0 +In 2.86 2.86 0.0 0.0 0.0 0.0 +P 1.43 1.43 4.29 -0.0 -0.0 -0.0 +P 4.29 1.43 1.43 -0.0 -0.0 -0.0 +P 1.43 4.29 1.43 -0.0 0.0 -0.0 +P 4.29 4.29 4.29 -0.0 -0.0 -0.0 +8 +Lattice="5.73 0.0 0.0 0.0 5.73 0.0 0.0 0.0 5.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60507996 stress="40.95518 -0.0 -0.0 -0.0 40.95518 -0.0 -0.0 -0.0 40.95518" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.865 0.0 2.865 -0.0 0.0 -0.0 +In 0.0 2.865 2.865 -0.0 0.0 0.0 +In 2.865 2.865 0.0 0.0 -0.0 0.0 +P 1.4325 1.4325 4.2975 -0.0 0.0 0.0 +P 4.2975 1.4325 1.4325 0.0 -0.0 0.0 +P 1.4325 4.2975 1.4325 0.0 -0.0 0.0 +P 4.2975 4.2975 4.2975 0.0 0.0 -0.0 +8 +Lattice="5.74 0.0 0.0 0.0 5.74 0.0 0.0 0.0 5.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.62911702 stress="36.25494 0.0 -0.0 0.0 36.25494 -0.0 -0.0 -0.0 36.25494" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.87 0.0 2.87 -0.0 -0.0 0.0 +In 0.0 2.87 2.87 0.0 -0.0 0.0 +In 2.87 2.87 0.0 -0.0 0.0 -0.0 +P 1.435 1.435 4.305 0.0 0.0 0.0 +P 4.305 1.435 1.435 0.0 -0.0 0.0 +P 1.435 4.305 1.435 0.0 0.0 0.0 +P 4.305 4.305 4.305 0.0 -0.0 0.0 +8 +Lattice="5.75 0.0 0.0 0.0 5.75 0.0 0.0 0.0 5.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65037737 stress="31.76616 0.0 -0.0 0.0 31.76616 0.0 -0.0 0.0 31.76616" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.875 0.0 2.875 0.0 0.0 0.0 +In 0.0 2.875 2.875 0.0 -0.0 0.0 +In 2.875 2.875 0.0 -0.0 -0.0 -0.0 +P 1.4375 1.4375 4.3125 -0.0 0.0 -0.0 +P 4.3125 1.4375 1.4375 -0.0 0.0 -0.0 +P 1.4375 4.3125 1.4375 -0.0 0.0 -0.0 +P 4.3125 4.3125 4.3125 -0.0 0.0 -0.0 +8 +Lattice="5.76 0.0 0.0 0.0 5.76 0.0 0.0 0.0 5.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.66895988 stress="27.42813 0.0 0.0 0.0 27.42813 0.0 0.0 0.0 27.42813" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.88 0.0 2.88 0.0 -0.0 -0.0 +In 0.0 2.88 2.88 -0.0 0.0 0.0 +In 2.88 2.88 0.0 -0.0 -0.0 0.0 +P 1.44 1.44 4.32 0.0 0.0 0.0 +P 4.32 1.44 1.44 0.0 0.0 0.0 +P 1.44 4.32 1.44 -0.0 0.0 0.0 +P 4.32 4.32 4.32 0.0 0.0 -0.0 +8 +Lattice="5.77 0.0 0.0 0.0 5.77 0.0 0.0 0.0 5.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68491445 stress="23.17303 0.0 -0.0 0.0 23.17303 -0.0 -0.0 -0.0 23.17303" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.885 0.0 2.885 -0.0 -0.0 -0.0 +In 0.0 2.885 2.885 0.0 -0.0 0.0 +In 2.885 2.885 0.0 -0.0 0.0 -0.0 +P 1.4425 1.4425 4.3275 0.0 0.0 0.0 +P 4.3275 1.4425 1.4425 0.0 0.0 0.0 +P 1.4425 4.3275 1.4425 0.0 0.0 0.0 +P 4.3275 4.3275 4.3275 0.0 0.0 0.0 +8 +Lattice="5.78 0.0 0.0 0.0 5.78 0.0 0.0 0.0 5.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69826028 stress="18.97893 0.0 0.0 0.0 18.97893 0.0 0.0 0.0 18.97893" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.89 0.0 2.89 0.0 -0.0 0.0 +In 0.0 2.89 2.89 -0.0 -0.0 0.0 +In 2.89 2.89 0.0 -0.0 0.0 0.0 +P 1.445 1.445 4.335 0.0 0.0 -0.0 +P 4.335 1.445 1.445 -0.0 -0.0 -0.0 +P 1.445 4.335 1.445 -0.0 0.0 -0.0 +P 4.335 4.335 4.335 -0.0 0.0 -0.0 +8 +Lattice="5.79 0.0 0.0 0.0 5.79 0.0 0.0 0.0 5.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70903762 stress="14.88043 0.0 0.0 0.0 14.88043 0.0 0.0 0.0 14.88043" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.895 0.0 2.895 -0.0 0.0 0.0 +In 0.0 2.895 2.895 0.0 -0.0 0.0 +In 2.895 2.895 0.0 0.0 0.0 -0.0 +P 1.4475 1.4475 4.3425 -0.0 -0.0 -0.0 +P 4.3425 1.4475 1.4475 0.0 -0.0 0.0 +P 1.4475 4.3425 1.4475 -0.0 -0.0 -0.0 +P 4.3425 4.3425 4.3425 -0.0 -0.0 -0.0 +8 +Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71735037 stress="11.02646 0.0 0.0 0.0 11.02646 -0.0 0.0 -0.0 11.02646" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.9 0.0 2.9 0.0 0.0 0.0 +In 0.0 2.9 2.9 0.0 -0.0 0.0 +In 2.9 2.9 0.0 0.0 -0.0 0.0 +P 1.45 1.45 4.35 -0.0 0.0 -0.0 +P 4.35 1.45 1.45 -0.0 0.0 -0.0 +P 1.45 4.35 1.45 -0.0 -0.0 -0.0 +P 4.35 4.35 4.35 -0.0 -0.0 -0.0 +8 +Lattice="5.81 0.0 0.0 0.0 5.81 0.0 0.0 0.0 5.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72316577 stress="6.81629 0.0 0.0 0.0 6.81629 -0.0 0.0 -0.0 6.81629" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.905 0.0 2.905 -0.0 0.0 -0.0 +In 0.0 2.905 2.905 0.0 0.0 -0.0 +In 2.905 2.905 0.0 -0.0 -0.0 -0.0 +P 1.4525 1.4525 4.3575 0.0 0.0 0.0 +P 4.3575 1.4525 1.4525 0.0 -0.0 0.0 +P 1.4525 4.3575 1.4525 0.0 0.0 0.0 +P 4.3575 4.3575 4.3575 0.0 -0.0 0.0 +8 +Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.78277343 stress="-112.01265 -0.0 -0.0 -0.0 -112.01265 0.0 -0.0 0.0 -112.01265" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.9 0.0 2.9 -0.0 0.0 0.0 +In 0.0 2.9 2.9 -0.0 -0.0 -0.0 +In 2.9 2.9 0.0 0.0 0.0 0.0 +P 2.9 2.9 2.9 -0.0 -0.0 -0.0 +P 2.9 0.0 0.0 -0.0 0.0 -0.0 +P 0.0 2.9 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.9 -0.0 0.0 -0.0 +8 +Lattice="5.82 0.0 0.0 0.0 5.82 0.0 0.0 0.0 5.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72661844 stress="3.29639 -0.0 -0.0 -0.0 3.29639 0.0 -0.0 0.0 3.29639" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.91 0.0 2.91 -0.0 0.0 0.0 +In 0.0 2.91 2.91 -0.0 0.0 -0.0 +In 2.91 2.91 0.0 0.0 -0.0 0.0 +P 1.455 1.455 4.365 0.0 -0.0 -0.0 +P 4.365 1.455 1.455 0.0 -0.0 -0.0 +P 1.455 4.365 1.455 0.0 -0.0 -0.0 +P 4.365 4.365 4.365 0.0 -0.0 -0.0 +8 +Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.915 0.0 2.915 -0.0 -0.0 0.0 +In 0.0 2.915 2.915 -0.0 0.0 -0.0 +In 2.915 2.915 0.0 -0.0 0.0 0.0 +P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 +P 4.3725 1.4575 1.4575 0.0 0.0 0.0 +P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 +P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 +8 +Lattice="5.84 0.0 0.0 0.0 5.84 0.0 0.0 0.0 5.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72640441 stress="-4.17228 0.0 -0.0 0.0 -4.17228 -0.0 -0.0 -0.0 -4.17228" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.92 0.0 2.92 0.0 -0.0 0.0 +In 0.0 2.92 2.92 -0.0 -0.0 -0.0 +In 2.92 2.92 0.0 -0.0 0.0 -0.0 +P 1.46 1.46 4.38 0.0 -0.0 0.0 +P 4.38 1.46 1.46 0.0 -0.0 -0.0 +P 1.46 4.38 1.46 0.0 -0.0 -0.0 +P 4.38 4.38 4.38 0.0 0.0 0.0 +8 +Lattice="5.85 0.0 0.0 0.0 5.85 0.0 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72284809 stress="-7.84724 -0.0 0.0 -0.0 -7.84724 -0.0 0.0 -0.0 -7.84724" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.925 0.0 2.925 -0.0 -0.0 -0.0 +In 0.0 2.925 2.925 -0.0 -0.0 -0.0 +In 2.925 2.925 0.0 -0.0 0.0 -0.0 +P 1.4625 1.4625 4.3875 0.0 0.0 0.0 +P 4.3875 1.4625 1.4625 0.0 0.0 0.0 +P 1.4625 4.3875 1.4625 0.0 0.0 0.0 +P 4.3875 4.3875 4.3875 -0.0 0.0 0.0 +8 +Lattice="5.86 0.0 0.0 0.0 5.86 0.0 0.0 0.0 5.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71708504 stress="-10.88783 -0.0 0.0 -0.0 -10.88783 0.0 0.0 0.0 -10.88783" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.93 0.0 2.93 0.0 -0.0 -0.0 +In 0.0 2.93 2.93 0.0 -0.0 0.0 +In 2.93 2.93 0.0 0.0 -0.0 0.0 +P 1.465 1.465 4.395 0.0 0.0 0.0 +P 4.395 1.465 1.465 -0.0 -0.0 -0.0 +P 1.465 4.395 1.465 -0.0 0.0 -0.0 +P 4.395 4.395 4.395 -0.0 0.0 -0.0 +8 +Lattice="5.87 0.0 0.0 0.0 5.87 0.0 0.0 0.0 5.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70909826 stress="-14.32203 0.0 -0.0 0.0 -14.32203 0.0 -0.0 0.0 -14.32203" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.935 0.0 2.935 -0.0 0.0 -0.0 +In 0.0 2.935 2.935 -0.0 0.0 -0.0 +In 2.935 2.935 0.0 0.0 -0.0 -0.0 +P 1.4675 1.4675 4.4025 -0.0 0.0 -0.0 +P 4.4025 1.4675 1.4675 -0.0 -0.0 0.0 +P 1.4675 4.4025 1.4675 0.0 -0.0 -0.0 +P 4.4025 4.4025 4.4025 -0.0 -0.0 -0.0 +8 +Lattice="5.88 0.0 0.0 0.0 5.88 0.0 0.0 0.0 5.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69896441 stress="-17.54252 0.0 0.0 0.0 -17.54252 0.0 0.0 0.0 -17.54252" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.94 0.0 2.94 0.0 0.0 -0.0 +In 0.0 2.94 2.94 0.0 0.0 0.0 +In 2.94 2.94 0.0 0.0 0.0 0.0 +P 1.47 1.47 4.41 -0.0 -0.0 0.0 +P 4.41 1.47 1.47 -0.0 -0.0 -0.0 +P 1.47 4.41 1.47 -0.0 0.0 -0.0 +P 4.41 4.41 4.41 0.0 0.0 0.0 +8 +Lattice="5.89 0.0 0.0 0.0 5.89 0.0 0.0 0.0 5.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68669915 stress="-20.60548 -0.0 -0.0 -0.0 -20.60548 -0.0 -0.0 -0.0 -20.60548" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.945 0.0 2.945 -0.0 -0.0 -0.0 +In 0.0 2.945 2.945 0.0 -0.0 0.0 +In 2.945 2.945 0.0 0.0 0.0 0.0 +P 1.4725 1.4725 4.4175 -0.0 -0.0 -0.0 +P 4.4175 1.4725 1.4725 -0.0 0.0 -0.0 +P 1.4725 4.4175 1.4725 -0.0 0.0 -0.0 +P 4.4175 4.4175 4.4175 -0.0 -0.0 -0.0 +8 +Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67236985 stress="-23.78197 0.0 0.0 0.0 -23.78197 -0.0 0.0 -0.0 -23.78197" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95 0.0 2.95 0.0 0.0 -0.0 +In 0.0 2.95 2.95 0.0 -0.0 0.0 +In 2.95 2.95 0.0 0.0 -0.0 0.0 +P 1.475 1.475 4.425 -0.0 0.0 -0.0 +P 4.425 1.475 1.475 -0.0 0.0 -0.0 +P 1.475 4.425 1.475 -0.0 0.0 -0.0 +P 4.425 4.425 4.425 -0.0 0.0 -0.0 +8 +Lattice="5.91 0.0 0.0 0.0 5.91 0.0 0.0 0.0 5.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65601166 stress="-27.34384 -0.0 -0.0 -0.0 -27.34384 0.0 -0.0 0.0 -27.34384" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.955 0.0 2.955 -0.0 0.0 -0.0 +In 0.0 2.955 2.955 -0.0 0.0 -0.0 +In 2.955 2.955 0.0 -0.0 0.0 -0.0 +P 1.4775 1.4775 4.4325 0.0 -0.0 0.0 +P 4.4325 1.4775 1.4775 0.0 -0.0 0.0 +P 1.4775 4.4325 1.4775 0.0 -0.0 0.0 +P 4.4325 4.4325 4.4325 0.0 -0.0 0.0 +8 +Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.02683676 stress="-123.2122 -0.0 0.0 -0.0 -123.2122 0.0 0.0 0.0 -123.2122" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.95 0.0 2.95 0.0 0.0 0.0 +In 0.0 2.95 2.95 0.0 -0.0 -0.0 +In 2.95 2.95 0.0 -0.0 0.0 -0.0 +P 2.95 2.95 2.95 0.0 -0.0 -0.0 +P 2.95 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 2.95 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 2.95 0.0 -0.0 0.0 +8 +Lattice="5.92 0.0 0.0 0.0 5.92 0.0 0.0 0.0 5.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.63763952 stress="-29.88084 0.0 -0.0 0.0 -29.88084 -0.0 -0.0 -0.0 -29.88084" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.96 0.0 2.96 -0.0 0.0 0.0 +In 0.0 2.96 2.96 -0.0 -0.0 -0.0 +In 2.96 2.96 0.0 0.0 0.0 -0.0 +P 1.48 1.48 4.44 0.0 0.0 -0.0 +P 4.44 1.48 1.48 0.0 0.0 0.0 +P 1.48 4.44 1.48 0.0 0.0 -0.0 +P 4.44 4.44 4.44 -0.0 -0.0 0.0 +8 +Lattice="5.93 0.0 0.0 0.0 5.93 0.0 0.0 0.0 5.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.61729887 stress="-32.69003 -0.0 -0.0 -0.0 -32.69003 0.0 -0.0 0.0 -32.69003" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.965 0.0 2.965 0.0 -0.0 -0.0 +In 0.0 2.965 2.965 -0.0 -0.0 0.0 +In 2.965 2.965 0.0 -0.0 -0.0 -0.0 +P 1.4825 1.4825 4.4475 0.0 0.0 -0.0 +P 4.4475 1.4825 1.4825 0.0 0.0 0.0 +P 1.4825 4.4475 1.4825 0.0 0.0 0.0 +P 4.4475 4.4475 4.4475 0.0 0.0 -0.0 +8 +Lattice="5.94 0.0 0.0 0.0 5.94 0.0 0.0 0.0 5.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.59504202 stress="-35.48654 0.0 0.0 0.0 -35.48654 0.0 0.0 0.0 -35.48654" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.97 0.0 2.97 -0.0 -0.0 -0.0 +In 0.0 2.97 2.97 0.0 -0.0 -0.0 +In 2.97 2.97 0.0 -0.0 -0.0 0.0 +P 1.485 1.485 4.455 -0.0 0.0 0.0 +P 4.455 1.485 1.485 0.0 -0.0 0.0 +P 1.485 4.455 1.485 0.0 -0.0 0.0 +P 4.455 4.455 4.455 0.0 0.0 0.0 +8 +Lattice="5.95 0.0 0.0 0.0 5.95 0.0 0.0 0.0 5.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57091757 stress="-38.17386 0.0 -0.0 0.0 -38.17386 0.0 -0.0 0.0 -38.17386" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.975 0.0 2.975 -0.0 0.0 -0.0 +In 0.0 2.975 2.975 -0.0 0.0 -0.0 +In 2.975 2.975 0.0 0.0 -0.0 -0.0 +P 1.4875 1.4875 4.4625 0.0 -0.0 0.0 +P 4.4625 1.4875 1.4875 0.0 -0.0 0.0 +P 1.4875 4.4625 1.4875 0.0 -0.0 0.0 +P 4.4625 4.4625 4.4625 0.0 -0.0 0.0 +8 +Lattice="5.96 0.0 0.0 0.0 5.96 0.0 0.0 0.0 5.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54483207 stress="-40.88943 0.0 0.0 0.0 -40.88943 -0.0 0.0 -0.0 -40.88943" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.98 0.0 2.98 -0.0 0.0 0.0 +In 0.0 2.98 2.98 -0.0 -0.0 -0.0 +In 2.98 2.98 0.0 0.0 -0.0 -0.0 +P 1.49 1.49 4.47 0.0 0.0 0.0 +P 4.47 1.49 1.49 0.0 0.0 0.0 +P 1.49 4.47 1.49 0.0 0.0 0.0 +P 4.47 4.47 4.47 0.0 0.0 0.0 +8 +Lattice="5.97 0.0 0.0 0.0 5.97 0.0 0.0 0.0 5.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51692278 stress="-43.35918 0.0 0.0 0.0 -43.35918 0.0 0.0 0.0 -43.35918" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.985 0.0 2.985 0.0 -0.0 0.0 +In 0.0 2.985 2.985 -0.0 0.0 0.0 +In 2.985 2.985 0.0 0.0 -0.0 0.0 +P 1.4925 1.4925 4.4775 -0.0 0.0 -0.0 +P 4.4775 1.4925 1.4925 -0.0 0.0 -0.0 +P 1.4925 4.4775 1.4925 -0.0 0.0 -0.0 +P 4.4775 4.4775 4.4775 -0.0 0.0 -0.0 +8 +Lattice="5.98 0.0 0.0 0.0 5.98 0.0 0.0 0.0 5.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48723722 stress="-46.39352 0.0 0.0 0.0 -46.39352 -0.0 0.0 -0.0 -46.39352" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.99 0.0 2.99 -0.0 0.0 -0.0 +In 0.0 2.99 2.99 0.0 0.0 -0.0 +In 2.99 2.99 0.0 -0.0 -0.0 0.0 +P 1.495 1.495 4.485 0.0 -0.0 0.0 +P 4.485 1.495 1.495 -0.0 -0.0 0.0 +P 1.495 4.485 1.495 0.0 -0.0 0.0 +P 4.485 4.485 4.485 0.0 -0.0 0.0 +8 +Lattice="5.99 0.0 0.0 0.0 5.99 0.0 0.0 0.0 5.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.45580608 stress="-48.15937 0.0 0.0 0.0 -48.15937 0.0 0.0 0.0 -48.15937" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.995 0.0 2.995 -0.0 0.0 -0.0 +In 0.0 2.995 2.995 -0.0 -0.0 0.0 +In 2.995 2.995 0.0 -0.0 0.0 0.0 +P 1.4975 1.4975 4.4925 0.0 -0.0 0.0 +P 4.4925 1.4975 1.4975 0.0 -0.0 0.0 +P 1.4975 4.4925 1.4975 0.0 -0.0 0.0 +P 4.4925 4.4925 4.4925 0.0 -0.0 0.0 +8 +Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.422684 stress="-51.00136 -0.0 -0.0 -0.0 -51.00136 0.0 -0.0 0.0 -51.00136" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.0 0.0 3.0 -0.0 -0.0 -0.0 +In 0.0 3.0 3.0 -0.0 0.0 -0.0 +In 3.0 3.0 0.0 -0.0 -0.0 -0.0 +P 1.5 1.5 4.5 0.0 -0.0 0.0 +P 4.5 1.5 1.5 0.0 -0.0 0.0 +P 1.5 4.5 1.5 0.0 -0.0 0.0 +P 4.5 4.5 4.5 0.0 -0.0 0.0 +8 +Lattice="6.01 0.0 0.0 0.0 6.01 0.0 0.0 0.0 6.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.38786893 stress="-52.88638 -0.0 0.0 -0.0 -52.88638 -0.0 0.0 -0.0 -52.88638" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.005 0.0 3.005 -0.0 -0.0 -0.0 +In 0.0 3.005 3.005 0.0 -0.0 -0.0 +In 3.005 3.005 0.0 0.0 0.0 -0.0 +P 1.5025 1.5025 4.5075 0.0 0.0 0.0 +P 4.5075 1.5025 1.5025 0.0 0.0 0.0 +P 1.5025 4.5075 1.5025 -0.0 0.0 0.0 +P 4.5075 4.5075 4.5075 0.0 0.0 0.0 +8 +Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18453509 stress="-130.45474 0.0 0.0 0.0 -130.45474 -0.0 0.0 -0.0 -130.45474" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.0 0.0 3.0 -0.0 0.0 0.0 +In 0.0 3.0 3.0 -0.0 -0.0 -0.0 +In 3.0 3.0 0.0 -0.0 -0.0 -0.0 +P 3.0 3.0 3.0 0.0 0.0 0.0 +P 3.0 0.0 0.0 0.0 0.0 0.0 +P 0.0 3.0 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.0 0.0 0.0 0.0 +8 +Lattice="6.02 0.0 0.0 0.0 6.02 0.0 0.0 0.0 6.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35142959 stress="-55.14783 0.0 0.0 0.0 -55.14783 0.0 0.0 0.0 -55.14783" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.01 0.0 3.01 -0.0 0.0 -0.0 +In 0.0 3.01 3.01 -0.0 0.0 0.0 +In 3.01 3.01 0.0 -0.0 -0.0 -0.0 +P 1.505 1.505 4.515 -0.0 0.0 -0.0 +P 4.515 1.505 1.505 -0.0 0.0 0.0 +P 1.505 4.515 1.505 -0.0 0.0 0.0 +P 4.515 4.515 4.515 -0.0 0.0 -0.0 +8 +Lattice="6.03 0.0 0.0 0.0 6.03 0.0 0.0 0.0 6.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.31340288 stress="-57.88862 -0.0 0.0 -0.0 -57.88862 -0.0 0.0 -0.0 -57.88862" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.015 0.0 3.015 -0.0 0.0 -0.0 +In 0.0 3.015 3.015 -0.0 0.0 -0.0 +In 3.015 3.015 0.0 -0.0 -0.0 -0.0 +P 1.5075 1.5075 4.5225 0.0 -0.0 0.0 +P 4.5225 1.5075 1.5075 0.0 -0.0 0.0 +P 1.5075 4.5225 1.5075 0.0 -0.0 0.0 +P 4.5225 4.5225 4.5225 0.0 -0.0 0.0 +8 +Lattice="6.04 0.0 0.0 0.0 6.04 0.0 0.0 0.0 6.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27379064 stress="-59.53066 -0.0 -0.0 -0.0 -59.53066 -0.0 -0.0 -0.0 -59.53066" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.02 0.0 3.02 -0.0 -0.0 -0.0 +In 0.0 3.02 3.02 -0.0 -0.0 0.0 +In 3.02 3.02 0.0 -0.0 0.0 0.0 +P 1.51 1.51 4.53 0.0 -0.0 0.0 +P 4.53 1.51 1.51 0.0 -0.0 0.0 +P 1.51 4.53 1.51 0.0 -0.0 0.0 +P 4.53 4.53 4.53 0.0 -0.0 0.0 +8 +Lattice="6.05 0.0 0.0 0.0 6.05 0.0 0.0 0.0 6.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2326318 stress="-61.84885 0.0 0.0 0.0 -61.84885 -0.0 0.0 -0.0 -61.84885" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.025 0.0 3.025 0.0 0.0 -0.0 +In 0.0 3.025 3.025 0.0 0.0 -0.0 +In 3.025 3.025 0.0 -0.0 -0.0 -0.0 +P 1.5125 1.5125 4.5375 0.0 0.0 0.0 +P 4.5375 1.5125 1.5125 0.0 0.0 0.0 +P 1.5125 4.5375 1.5125 0.0 0.0 0.0 +P 4.5375 4.5375 4.5375 0.0 0.0 0.0 +8 +Lattice="6.06 0.0 0.0 0.0 6.06 0.0 0.0 0.0 6.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18997547 stress="-63.55605 0.0 0.0 0.0 -63.55605 0.0 0.0 0.0 -63.55605" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.03 0.0 3.03 0.0 0.0 -0.0 +In 0.0 3.03 3.03 -0.0 0.0 -0.0 +In 3.03 3.03 0.0 -0.0 0.0 0.0 +P 1.515 1.515 4.545 0.0 -0.0 0.0 +P 4.545 1.515 1.515 0.0 0.0 0.0 +P 1.515 4.545 1.515 0.0 -0.0 0.0 +P 4.545 4.545 4.545 0.0 -0.0 0.0 +8 +Lattice="6.07 0.0 0.0 0.0 6.07 0.0 0.0 0.0 6.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14582587 stress="-65.46398 0.0 0.0 0.0 -65.46398 0.0 0.0 0.0 -65.46398" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.035 0.0 3.035 0.0 -0.0 0.0 +In 0.0 3.035 3.035 0.0 -0.0 0.0 +In 3.035 3.035 0.0 0.0 0.0 0.0 +P 1.5175 1.5175 4.5525 -0.0 -0.0 -0.0 +P 4.5525 1.5175 1.5175 -0.0 -0.0 -0.0 +P 1.5175 4.5525 1.5175 -0.0 -0.0 -0.0 +P 4.5525 4.5525 4.5525 -0.0 -0.0 -0.0 +8 +Lattice="6.08 0.0 0.0 0.0 6.08 0.0 0.0 0.0 6.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10025273 stress="-66.62086 0.0 -0.0 0.0 -66.62086 0.0 -0.0 0.0 -66.62086" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.04 0.0 3.04 0.0 -0.0 0.0 +In 0.0 3.04 3.04 -0.0 -0.0 -0.0 +In 3.04 3.04 0.0 -0.0 0.0 0.0 +P 1.52 1.52 4.56 0.0 -0.0 0.0 +P 4.56 1.52 1.52 0.0 -0.0 0.0 +P 1.52 4.56 1.52 0.0 -0.0 0.0 +P 4.56 4.56 4.56 0.0 0.0 0.0 +8 +Lattice="6.09 0.0 0.0 0.0 6.09 0.0 0.0 0.0 6.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05325723 stress="-68.72049 0.0 0.0 0.0 -68.72049 0.0 0.0 0.0 -68.72049" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.045 0.0 3.045 0.0 -0.0 0.0 +In 0.0 3.045 3.045 0.0 -0.0 0.0 +In 3.045 3.045 0.0 0.0 -0.0 -0.0 +P 1.5225 1.5225 4.5675 -0.0 0.0 -0.0 +P 4.5675 1.5225 1.5225 -0.0 0.0 -0.0 +P 1.5225 4.5675 1.5225 -0.0 0.0 -0.0 +P 4.5675 4.5675 4.5675 -0.0 0.0 -0.0 +8 +Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00487503 stress="-70.47275 0.0 0.0 0.0 -70.47275 0.0 0.0 0.0 -70.47275" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.05 0.0 3.05 -0.0 0.0 -0.0 +In 0.0 3.05 3.05 -0.0 0.0 -0.0 +In 3.05 3.05 0.0 -0.0 0.0 -0.0 +P 1.525 1.525 4.575 0.0 -0.0 0.0 +P 4.575 1.525 1.525 0.0 -0.0 0.0 +P 1.525 4.575 1.525 0.0 -0.0 0.0 +P 4.575 4.575 4.575 0.0 -0.0 0.0 +8 +Lattice="6.11 0.0 0.0 0.0 6.11 0.0 0.0 0.0 6.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95513783 stress="-72.22771 0.0 -0.0 0.0 -72.22771 0.0 -0.0 0.0 -72.22771" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.055 0.0 3.055 -0.0 -0.0 0.0 +In 0.0 3.055 3.055 0.0 0.0 0.0 +In 3.055 3.055 0.0 0.0 0.0 0.0 +P 1.5275 1.5275 4.5825 -0.0 -0.0 -0.0 +P 4.5825 1.5275 1.5275 -0.0 -0.0 -0.0 +P 1.5275 4.5825 1.5275 -0.0 -0.0 -0.0 +P 4.5825 4.5825 4.5825 -0.0 -0.0 -0.0 +8 +Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.27865849 stress="-133.66979 0.0 0.0 0.0 -133.66979 -0.0 0.0 -0.0 -133.66979" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.05 0.0 3.05 0.0 -0.0 -0.0 +In 0.0 3.05 3.05 0.0 -0.0 -0.0 +In 3.05 3.05 0.0 -0.0 0.0 0.0 +P 3.05 3.05 3.05 0.0 -0.0 0.0 +P 3.05 0.0 0.0 0.0 -0.0 0.0 +P 0.0 3.05 0.0 0.0 -0.0 0.0 +P 0.0 0.0 3.05 0.0 -0.0 0.0 +8 +Lattice="6.12 0.0 0.0 0.0 6.12 0.0 0.0 0.0 6.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.90408137 stress="-73.90545 -0.0 -0.0 -0.0 -73.90545 -0.0 -0.0 -0.0 -73.90545" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.06 0.0 3.06 0.0 0.0 -0.0 +In 0.0 3.06 3.06 -0.0 0.0 -0.0 +In 3.06 3.06 0.0 -0.0 -0.0 -0.0 +P 1.53 1.53 4.59 0.0 0.0 0.0 +P 4.59 1.53 1.53 0.0 0.0 0.0 +P 1.53 4.59 1.53 0.0 0.0 0.0 +P 4.59 4.59 4.59 0.0 0.0 0.0 +8 +Lattice="6.13 0.0 0.0 0.0 6.13 0.0 0.0 0.0 6.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85171281 stress="-74.9691 0.0 0.0 0.0 -74.9691 -0.0 0.0 -0.0 -74.9691" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.065 0.0 3.065 -0.0 0.0 0.0 +In 0.0 3.065 3.065 -0.0 0.0 -0.0 +In 3.065 3.065 0.0 0.0 0.0 -0.0 +P 1.5325 1.5325 4.5975 -0.0 -0.0 0.0 +P 4.5975 1.5325 1.5325 -0.0 -0.0 0.0 +P 1.5325 4.5975 1.5325 -0.0 -0.0 0.0 +P 4.5975 4.5975 4.5975 -0.0 -0.0 0.0 +8 +Lattice="6.14 0.0 0.0 0.0 6.14 0.0 0.0 0.0 6.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.79810848 stress="-77.17066 0.0 0.0 0.0 -77.17066 0.0 0.0 0.0 -77.17066" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.07 0.0 3.07 0.0 -0.0 -0.0 +In 0.0 3.07 3.07 -0.0 0.0 -0.0 +In 3.07 3.07 0.0 0.0 0.0 -0.0 +P 1.535 1.535 4.605 -0.0 -0.0 0.0 +P 4.605 1.535 1.535 0.0 -0.0 0.0 +P 1.535 4.605 1.535 0.0 -0.0 0.0 +P 4.605 4.605 4.605 -0.0 0.0 0.0 +8 +Lattice="6.15 0.0 0.0 0.0 6.15 0.0 0.0 0.0 6.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74324741 stress="-78.88999 0.0 0.0 0.0 -78.88999 -0.0 0.0 -0.0 -78.88999" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.075 0.0 3.075 0.0 0.0 0.0 +In 0.0 3.075 3.075 -0.0 0.0 0.0 +In 3.075 3.075 0.0 -0.0 0.0 -0.0 +P 1.5375 1.5375 4.6125 0.0 -0.0 -0.0 +P 4.6125 1.5375 1.5375 0.0 -0.0 0.0 +P 1.5375 4.6125 1.5375 0.0 -0.0 -0.0 +P 4.6125 4.6125 4.6125 0.0 -0.0 0.0 +8 +Lattice="6.16 0.0 0.0 0.0 6.16 0.0 0.0 0.0 6.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.68719388 stress="-80.21061 0.0 0.0 0.0 -80.21061 -0.0 0.0 -0.0 -80.21061" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.08 0.0 3.08 0.0 -0.0 0.0 +In 0.0 3.08 3.08 0.0 0.0 0.0 +In 3.08 3.08 0.0 -0.0 -0.0 0.0 +P 1.54 1.54 4.62 -0.0 -0.0 -0.0 +P 4.62 1.54 1.54 -0.0 -0.0 -0.0 +P 1.54 4.62 1.54 -0.0 -0.0 -0.0 +P 4.62 4.62 4.62 -0.0 -0.0 -0.0 +8 +Lattice="6.17 0.0 0.0 0.0 6.17 0.0 0.0 0.0 6.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.62994505 stress="-81.37498 -0.0 0.0 -0.0 -81.37498 -0.0 0.0 -0.0 -81.37498" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.085 0.0 3.085 -0.0 -0.0 0.0 +In 0.0 3.085 3.085 0.0 0.0 0.0 +In 3.085 3.085 0.0 0.0 0.0 0.0 +P 1.5425 1.5425 4.6275 -0.0 0.0 -0.0 +P 4.6275 1.5425 1.5425 -0.0 -0.0 -0.0 +P 1.5425 4.6275 1.5425 -0.0 -0.0 -0.0 +P 4.6275 4.6275 4.6275 -0.0 -0.0 -0.0 +8 +Lattice="6.18 0.0 0.0 0.0 6.18 0.0 0.0 0.0 6.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.57155158 stress="-82.87519 -0.0 0.0 -0.0 -82.87519 -0.0 0.0 -0.0 -82.87519" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.09 0.0 3.09 -0.0 0.0 -0.0 +In 0.0 3.09 3.09 -0.0 -0.0 -0.0 +In 3.09 3.09 0.0 -0.0 -0.0 -0.0 +P 1.545 1.545 4.635 0.0 0.0 0.0 +P 4.635 1.545 1.545 0.0 0.0 0.0 +P 1.545 4.635 1.545 0.0 0.0 0.0 +P 4.635 4.635 4.635 0.0 0.0 0.0 +8 +Lattice="6.19 0.0 0.0 0.0 6.19 0.0 0.0 0.0 6.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.51201295 stress="-83.98384 0.0 -0.0 0.0 -83.98384 0.0 -0.0 0.0 -83.98384" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.095 0.0 3.095 -0.0 -0.0 0.0 +In 0.0 3.095 3.095 0.0 -0.0 0.0 +In 3.095 3.095 0.0 0.0 -0.0 -0.0 +P 1.5475 1.5475 4.6425 -0.0 0.0 -0.0 +P 4.6425 1.5475 1.5475 -0.0 0.0 -0.0 +P 1.5475 4.6425 1.5475 -0.0 0.0 -0.0 +P 4.6425 4.6425 4.6425 -0.0 0.0 0.0 +8 +Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.45137883 stress="-85.18741 0.0 -0.0 0.0 -85.18741 0.0 -0.0 0.0 -85.18741" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.1 0.0 3.1 0.0 0.0 -0.0 +In 0.0 3.1 3.1 -0.0 0.0 -0.0 +In 3.1 3.1 0.0 -0.0 -0.0 -0.0 +P 1.55 1.55 4.65 -0.0 0.0 0.0 +P 4.65 1.55 1.55 -0.0 0.0 0.0 +P 1.55 4.65 1.55 -0.0 0.0 -0.0 +P 4.65 4.65 4.65 -0.0 0.0 0.0 +8 +Lattice="6.21 0.0 0.0 0.0 6.21 0.0 0.0 0.0 6.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.38964471 stress="-86.43571 -0.0 0.0 -0.0 -86.43571 -0.0 0.0 -0.0 -86.43571" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.105 0.0 3.105 0.0 0.0 0.0 +In 0.0 3.105 3.105 0.0 0.0 -0.0 +In 3.105 3.105 0.0 -0.0 0.0 -0.0 +P 1.5525 1.5525 4.6575 0.0 0.0 0.0 +P 4.6575 1.5525 1.5525 -0.0 0.0 0.0 +P 1.5525 4.6575 1.5525 -0.0 -0.0 0.0 +P 4.6575 4.6575 4.6575 0.0 -0.0 0.0 +8 +Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.32877917 stress="-134.05264 0.0 -0.0 0.0 -134.05264 0.0 -0.0 0.0 -134.05264" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.1 0.0 3.1 -0.0 0.0 -0.0 +In 0.0 3.1 3.1 0.0 -0.0 0.0 +In 3.1 3.1 0.0 0.0 0.0 -0.0 +P 3.1 3.1 3.1 -0.0 -0.0 0.0 +P 3.1 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 3.1 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 3.1 -0.0 -0.0 0.0 +8 +Lattice="6.22 0.0 0.0 0.0 6.22 0.0 0.0 0.0 6.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32690218 stress="-87.59546 0.0 0.0 0.0 -87.59546 -0.0 0.0 -0.0 -87.59546" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.11 0.0 3.11 0.0 -0.0 0.0 +In 0.0 3.11 3.11 0.0 -0.0 -0.0 +In 3.11 3.11 0.0 0.0 -0.0 -0.0 +P 1.555 1.555 4.665 -0.0 0.0 -0.0 +P 4.665 1.555 1.555 -0.0 0.0 -0.0 +P 1.555 4.665 1.555 -0.0 0.0 -0.0 +P 4.665 4.665 4.665 -0.0 0.0 -0.0 +8 +Lattice="6.23 0.0 0.0 0.0 6.23 0.0 0.0 0.0 6.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26310398 stress="-88.69599 0.0 -0.0 0.0 -88.69599 0.0 -0.0 0.0 -88.69599" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.115 0.0 3.115 0.0 0.0 0.0 +In 0.0 3.115 3.115 -0.0 -0.0 -0.0 +In 3.115 3.115 0.0 -0.0 -0.0 0.0 +P 1.5575 1.5575 4.6725 -0.0 0.0 0.0 +P 4.6725 1.5575 1.5575 -0.0 0.0 0.0 +P 1.5575 4.6725 1.5575 -0.0 0.0 0.0 +P 4.6725 4.6725 4.6725 -0.0 0.0 0.0 +8 +Lattice="6.24 0.0 0.0 0.0 6.24 0.0 0.0 0.0 6.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.19829938 stress="-89.74342 -0.0 0.0 -0.0 -89.74342 0.0 0.0 0.0 -89.74342" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.12 0.0 3.12 -0.0 0.0 -0.0 +In 0.0 3.12 3.12 -0.0 -0.0 -0.0 +In 3.12 3.12 0.0 -0.0 -0.0 -0.0 +P 1.56 1.56 4.68 0.0 0.0 0.0 +P 4.68 1.56 1.56 0.0 0.0 0.0 +P 1.56 4.68 1.56 0.0 0.0 0.0 +P 4.68 4.68 4.68 0.0 0.0 0.0 +8 +Lattice="6.25 0.0 0.0 0.0 6.25 0.0 0.0 0.0 6.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13249287 stress="-90.79203 -0.0 -0.0 -0.0 -90.79203 0.0 -0.0 0.0 -90.79203" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.125 0.0 3.125 0.0 0.0 0.0 +In 0.0 3.125 3.125 0.0 0.0 -0.0 +In 3.125 3.125 0.0 -0.0 -0.0 -0.0 +P 1.5625 1.5625 4.6875 -0.0 -0.0 -0.0 +P 4.6875 1.5625 1.5625 -0.0 0.0 0.0 +P 1.5625 4.6875 1.5625 0.0 0.0 0.0 +P 4.6875 4.6875 4.6875 -0.0 0.0 0.0 +8 +Lattice="6.26 0.0 0.0 0.0 6.26 0.0 0.0 0.0 6.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06573351 stress="-92.01432 0.0 0.0 0.0 -92.01432 0.0 0.0 0.0 -92.01432" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.13 0.0 3.13 -0.0 0.0 0.0 +In 0.0 3.13 3.13 -0.0 0.0 0.0 +In 3.13 3.13 0.0 0.0 0.0 0.0 +P 1.565 1.565 4.695 -0.0 -0.0 -0.0 +P 4.695 1.565 1.565 -0.0 -0.0 -0.0 +P 1.565 4.695 1.565 -0.0 -0.0 -0.0 +P 4.695 4.695 4.695 -0.0 -0.0 -0.0 +8 +Lattice="6.27 0.0 0.0 0.0 6.27 0.0 0.0 0.0 6.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99800673 stress="-92.86888 0.0 0.0 0.0 -92.86888 -0.0 0.0 -0.0 -92.86888" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.135 0.0 3.135 0.0 -0.0 0.0 +In 0.0 3.135 3.135 0.0 0.0 0.0 +In 3.135 3.135 0.0 -0.0 -0.0 -0.0 +P 1.5675 1.5675 4.7025 -0.0 -0.0 -0.0 +P 4.7025 1.5675 1.5675 -0.0 0.0 0.0 +P 1.5675 4.7025 1.5675 -0.0 0.0 -0.0 +P 4.7025 4.7025 4.7025 -0.0 -0.0 -0.0 +8 +Lattice="6.28 0.0 0.0 0.0 6.28 0.0 0.0 0.0 6.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92936808 stress="-93.98916 0.0 -0.0 0.0 -93.98916 0.0 -0.0 0.0 -93.98916" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.14 0.0 3.14 -0.0 0.0 0.0 +In 0.0 3.14 3.14 -0.0 0.0 -0.0 +In 3.14 3.14 0.0 -0.0 -0.0 -0.0 +P 1.57 1.57 4.71 0.0 -0.0 0.0 +P 4.71 1.57 1.57 0.0 -0.0 0.0 +P 1.57 4.71 1.57 0.0 -0.0 0.0 +P 4.71 4.71 4.71 0.0 -0.0 0.0 +8 +Lattice="6.29 0.0 0.0 0.0 6.29 0.0 0.0 0.0 6.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.85984394 stress="-94.69658 -0.0 -0.0 -0.0 -94.69658 0.0 -0.0 0.0 -94.69658" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.145 0.0 3.145 -0.0 0.0 -0.0 +In 0.0 3.145 3.145 0.0 0.0 0.0 +In 3.145 3.145 0.0 -0.0 -0.0 -0.0 +P 1.5725 1.5725 4.7175 0.0 -0.0 0.0 +P 4.7175 1.5725 1.5725 0.0 -0.0 0.0 +P 1.5725 4.7175 1.5725 0.0 -0.0 0.0 +P 4.7175 4.7175 4.7175 0.0 -0.0 0.0 +8 +Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.78941041 stress="-95.51592 0.0 -0.0 0.0 -95.51592 -0.0 -0.0 -0.0 -95.51592" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.15 0.0 3.15 -0.0 -0.0 -0.0 +In 0.0 3.15 3.15 0.0 0.0 -0.0 +In 3.15 3.15 0.0 -0.0 0.0 0.0 +P 1.575 1.575 4.725 -0.0 -0.0 0.0 +P 4.725 1.575 1.575 -0.0 -0.0 -0.0 +P 1.575 4.725 1.575 -0.0 -0.0 0.0 +P 4.725 4.725 4.725 -0.0 -0.0 -0.0 +8 +Lattice="6.31 0.0 0.0 0.0 6.31 0.0 0.0 0.0 6.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.7181241 stress="-96.34195 0.0 0.0 0.0 -96.34195 -0.0 0.0 -0.0 -96.34195" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.155 0.0 3.155 -0.0 -0.0 -0.0 +In 0.0 3.155 3.155 0.0 -0.0 -0.0 +In 3.155 3.155 0.0 -0.0 -0.0 -0.0 +P 1.5775 1.5775 4.7325 0.0 0.0 0.0 +P 4.7325 1.5775 1.5775 0.0 0.0 0.0 +P 1.5775 4.7325 1.5775 0.0 0.0 0.0 +P 4.7325 4.7325 4.7325 0.0 0.0 0.0 +8 +Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.3503623 stress="-133.24399 0.0 0.0 0.0 -133.24399 0.0 0.0 0.0 -133.24399" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.15 0.0 3.15 0.0 0.0 0.0 +In 0.0 3.15 3.15 0.0 0.0 -0.0 +In 3.15 3.15 0.0 0.0 0.0 -0.0 +P 3.15 3.15 3.15 -0.0 -0.0 -0.0 +P 3.15 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.15 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.15 -0.0 -0.0 -0.0 +8 +Lattice="6.32 0.0 0.0 0.0 6.32 0.0 0.0 0.0 6.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.64599517 stress="-97.30622 -0.0 -0.0 -0.0 -97.30622 0.0 -0.0 0.0 -97.30622" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.16 0.0 3.16 -0.0 0.0 0.0 +In 0.0 3.16 3.16 0.0 0.0 0.0 +In 3.16 3.16 0.0 0.0 -0.0 0.0 +P 1.58 1.58 4.74 -0.0 -0.0 -0.0 +P 4.74 1.58 1.58 -0.0 -0.0 -0.0 +P 1.58 4.74 1.58 -0.0 -0.0 -0.0 +P 4.74 4.74 4.74 -0.0 -0.0 -0.0 +8 +Lattice="6.33 0.0 0.0 0.0 6.33 0.0 0.0 0.0 6.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57305178 stress="-98.0141 -0.0 -0.0 -0.0 -98.0141 0.0 -0.0 0.0 -98.0141" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.165 0.0 3.165 0.0 0.0 0.0 +In 0.0 3.165 3.165 -0.0 0.0 -0.0 +In 3.165 3.165 0.0 -0.0 0.0 -0.0 +P 1.5825 1.5825 4.7475 0.0 -0.0 -0.0 +P 4.7475 1.5825 1.5825 -0.0 -0.0 -0.0 +P 1.5825 4.7475 1.5825 -0.0 -0.0 -0.0 +P 4.7475 4.7475 4.7475 -0.0 -0.0 -0.0 +8 +Lattice="6.34 0.0 0.0 0.0 6.34 0.0 0.0 0.0 6.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.49930427 stress="-98.82488 -0.0 0.0 -0.0 -98.82488 -0.0 0.0 -0.0 -98.82488" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.17 0.0 3.17 -0.0 0.0 -0.0 +In 0.0 3.17 3.17 -0.0 0.0 -0.0 +In 3.17 3.17 0.0 0.0 0.0 -0.0 +P 1.585 1.585 4.755 0.0 -0.0 0.0 +P 4.755 1.585 1.585 0.0 -0.0 0.0 +P 1.585 4.755 1.585 0.0 -0.0 0.0 +P 4.755 4.755 4.755 0.0 -0.0 0.0 +8 +Lattice="6.35 0.0 0.0 0.0 6.35 0.0 0.0 0.0 6.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42477099 stress="-99.45705 -0.0 -0.0 -0.0 -99.45705 -0.0 -0.0 -0.0 -99.45705" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.175 0.0 3.175 -0.0 -0.0 -0.0 +In 0.0 3.175 3.175 -0.0 0.0 -0.0 +In 3.175 3.175 0.0 -0.0 0.0 -0.0 +P 1.5875 1.5875 4.7625 0.0 -0.0 0.0 +P 4.7625 1.5875 1.5875 0.0 -0.0 0.0 +P 1.5875 4.7625 1.5875 0.0 -0.0 0.0 +P 4.7625 4.7625 4.7625 0.0 -0.0 0.0 +8 +Lattice="6.36 0.0 0.0 0.0 6.36 0.0 0.0 0.0 6.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.34947486 stress="-100.31761 0.0 0.0 0.0 -100.31761 -0.0 0.0 -0.0 -100.31761" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.18 0.0 3.18 0.0 0.0 -0.0 +In 0.0 3.18 3.18 -0.0 0.0 -0.0 +In 3.18 3.18 0.0 -0.0 0.0 -0.0 +P 1.59 1.59 4.77 0.0 -0.0 0.0 +P 4.77 1.59 1.59 0.0 -0.0 0.0 +P 1.59 4.77 1.59 0.0 -0.0 0.0 +P 4.77 4.77 4.77 0.0 -0.0 0.0 +8 +Lattice="6.37 0.0 0.0 0.0 6.37 0.0 0.0 0.0 6.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.27344512 stress="-100.95967 0.0 0.0 0.0 -100.95967 -0.0 0.0 -0.0 -100.95967" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.185 0.0 3.185 0.0 -0.0 -0.0 +In 0.0 3.185 3.185 0.0 0.0 0.0 +In 3.185 3.185 0.0 -0.0 -0.0 0.0 +P 1.5925 1.5925 4.7775 0.0 0.0 0.0 +P 4.7775 1.5925 1.5925 -0.0 0.0 0.0 +P 1.5925 4.7775 1.5925 0.0 0.0 0.0 +P 4.7775 4.7775 4.7775 0.0 0.0 0.0 +8 +Lattice="6.38 0.0 0.0 0.0 6.38 0.0 0.0 0.0 6.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.19668091 stress="-101.58984 0.0 0.0 0.0 -101.58984 -0.0 0.0 -0.0 -101.58984" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.19 0.0 3.19 0.0 0.0 0.0 +In 0.0 3.19 3.19 0.0 0.0 0.0 +In 3.19 3.19 0.0 -0.0 -0.0 0.0 +P 1.595 1.595 4.785 -0.0 -0.0 -0.0 +P 4.785 1.595 1.595 -0.0 -0.0 -0.0 +P 1.595 4.785 1.595 -0.0 -0.0 -0.0 +P 4.785 4.785 4.785 -0.0 0.0 -0.0 +8 +Lattice="6.39 0.0 0.0 0.0 6.39 0.0 0.0 0.0 6.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.11922297 stress="-102.21985 0.0 -0.0 0.0 -102.21985 0.0 -0.0 0.0 -102.21985" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.195 0.0 3.195 -0.0 -0.0 0.0 +In 0.0 3.195 3.195 0.0 -0.0 0.0 +In 3.195 3.195 0.0 -0.0 0.0 0.0 +P 1.5975 1.5975 4.7925 0.0 -0.0 -0.0 +P 4.7925 1.5975 1.5975 0.0 -0.0 -0.0 +P 1.5975 4.7925 1.5975 -0.0 -0.0 -0.0 +P 4.7925 4.7925 4.7925 -0.0 -0.0 -0.0 +8 +Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04105252 stress="-102.82014 0.0 0.0 0.0 -102.82014 0.0 0.0 0.0 -102.82014" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.2 0.0 3.2 -0.0 -0.0 -0.0 +In 0.0 3.2 3.2 0.0 0.0 0.0 +In 3.2 3.2 0.0 0.0 -0.0 0.0 +P 1.6 1.6 4.8 -0.0 -0.0 0.0 +P 4.8 1.6 1.6 -0.0 -0.0 -0.0 +P 1.6 4.8 1.6 -0.0 0.0 -0.0 +P 4.8 4.8 4.8 -0.0 -0.0 0.0 +8 +Lattice="6.41 0.0 0.0 0.0 6.41 0.0 0.0 0.0 6.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.96224375 stress="-103.19532 -0.0 -0.0 -0.0 -103.19532 0.0 -0.0 0.0 -103.19532" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.205 0.0 3.205 -0.0 0.0 -0.0 +In 0.0 3.205 3.205 -0.0 0.0 -0.0 +In 3.205 3.205 0.0 -0.0 -0.0 -0.0 +P 1.6025 1.6025 4.8075 0.0 -0.0 0.0 +P 4.8075 1.6025 1.6025 0.0 -0.0 0.0 +P 1.6025 4.8075 1.6025 0.0 -0.0 0.0 +P 4.8075 4.8075 4.8075 0.0 -0.0 0.0 +8 +Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35511573 stress="-130.43179 -0.0 0.0 -0.0 -130.43179 -0.0 0.0 -0.0 -130.43179" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.2 0.0 3.2 0.0 0.0 0.0 +In 0.0 3.2 3.2 -0.0 -0.0 0.0 +In 3.2 3.2 0.0 0.0 -0.0 -0.0 +P 3.2 3.2 3.2 -0.0 -0.0 -0.0 +P 3.2 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.2 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.2 -0.0 -0.0 -0.0 +8 +Lattice="6.42 0.0 0.0 0.0 6.42 0.0 0.0 0.0 6.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.88278096 stress="-103.5037 0.0 -0.0 0.0 -103.5037 0.0 -0.0 0.0 -103.5037" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.21 0.0 3.21 -0.0 -0.0 0.0 +In 0.0 3.21 3.21 -0.0 0.0 -0.0 +In 3.21 3.21 0.0 0.0 0.0 0.0 +P 1.605 1.605 4.815 0.0 -0.0 -0.0 +P 4.815 1.605 1.605 0.0 -0.0 -0.0 +P 1.605 4.815 1.605 0.0 -0.0 -0.0 +P 4.815 4.815 4.815 0.0 -0.0 -0.0 +8 +Lattice="6.43 0.0 0.0 0.0 6.43 0.0 0.0 0.0 6.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.80269997 stress="-104.19165 -0.0 0.0 -0.0 -104.19165 0.0 0.0 0.0 -104.19165" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.215 0.0 3.215 0.0 -0.0 0.0 +In 0.0 3.215 3.215 0.0 -0.0 0.0 +In 3.215 3.215 0.0 0.0 -0.0 0.0 +P 1.6075 1.6075 4.8225 -0.0 0.0 -0.0 +P 4.8225 1.6075 1.6075 -0.0 0.0 -0.0 +P 1.6075 4.8225 1.6075 -0.0 0.0 -0.0 +P 4.8225 4.8225 4.8225 -0.0 0.0 -0.0 +8 +Lattice="6.44 0.0 0.0 0.0 6.44 0.0 0.0 0.0 6.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.72200298 stress="-104.49704 0.0 0.0 0.0 -104.49704 0.0 0.0 0.0 -104.49704" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.22 0.0 3.22 0.0 -0.0 0.0 +In 0.0 3.22 3.22 0.0 -0.0 0.0 +In 3.22 3.22 0.0 0.0 0.0 -0.0 +P 1.61 1.61 4.83 -0.0 0.0 -0.0 +P 4.83 1.61 1.61 -0.0 -0.0 -0.0 +P 1.61 4.83 1.61 -0.0 0.0 -0.0 +P 4.83 4.83 4.83 -0.0 0.0 -0.0 +8 +Lattice="6.45 0.0 0.0 0.0 6.45 0.0 0.0 0.0 6.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.6407125 stress="-104.83326 -0.0 -0.0 -0.0 -104.83326 0.0 -0.0 0.0 -104.83326" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.225 0.0 3.225 -0.0 -0.0 -0.0 +In 0.0 3.225 3.225 -0.0 0.0 -0.0 +In 3.225 3.225 0.0 0.0 -0.0 -0.0 +P 1.6125 1.6125 4.8375 0.0 0.0 0.0 +P 4.8375 1.6125 1.6125 0.0 0.0 0.0 +P 1.6125 4.8375 1.6125 0.0 0.0 0.0 +P 4.8375 4.8375 4.8375 0.0 0.0 0.0 +8 +Lattice="6.46 0.0 0.0 0.0 6.46 0.0 0.0 0.0 6.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.55886015 stress="-105.34991 0.0 -0.0 0.0 -105.34991 0.0 -0.0 0.0 -105.34991" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.23 0.0 3.23 0.0 -0.0 -0.0 +In 0.0 3.23 3.23 -0.0 -0.0 -0.0 +In 3.23 3.23 0.0 0.0 -0.0 0.0 +P 1.615 1.615 4.845 -0.0 0.0 0.0 +P 4.845 1.615 1.615 0.0 0.0 0.0 +P 1.615 4.845 1.615 0.0 0.0 0.0 +P 4.845 4.845 4.845 0.0 0.0 0.0 +8 +Lattice="6.47 0.0 0.0 0.0 6.47 0.0 0.0 0.0 6.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.47646305 stress="-105.74479 0.0 -0.0 0.0 -105.74479 0.0 -0.0 0.0 -105.74479" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.235 0.0 3.235 0.0 -0.0 -0.0 +In 0.0 3.235 3.235 0.0 0.0 0.0 +In 3.235 3.235 0.0 -0.0 0.0 0.0 +P 1.6175 1.6175 4.8525 -0.0 -0.0 -0.0 +P 4.8525 1.6175 1.6175 -0.0 0.0 -0.0 +P 1.6175 4.8525 1.6175 -0.0 -0.0 -0.0 +P 4.8525 4.8525 4.8525 -0.0 -0.0 -0.0 +8 +Lattice="6.48 0.0 0.0 0.0 6.48 0.0 0.0 0.0 6.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.3935225 stress="-106.11169 0.0 0.0 0.0 -106.11169 0.0 0.0 0.0 -106.11169" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24 0.0 3.24 0.0 -0.0 -0.0 +In 0.0 3.24 3.24 0.0 -0.0 0.0 +In 3.24 3.24 0.0 0.0 -0.0 0.0 +P 1.62 1.62 4.86 -0.0 0.0 -0.0 +P 4.86 1.62 1.62 -0.0 0.0 -0.0 +P 1.62 4.86 1.62 -0.0 0.0 -0.0 +P 4.86 4.86 4.86 -0.0 0.0 -0.0 +8 +Lattice="6.49 0.0 0.0 0.0 6.49 0.0 0.0 0.0 6.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.31009264 stress="-106.19297 0.0 -0.0 0.0 -106.19297 0.0 -0.0 0.0 -106.19297" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.245 0.0 3.245 -0.0 -0.0 0.0 +In 0.0 3.245 3.245 0.0 -0.0 0.0 +In 3.245 3.245 0.0 -0.0 -0.0 -0.0 +P 1.6225 1.6225 4.8675 -0.0 0.0 -0.0 +P 4.8675 1.6225 1.6225 -0.0 0.0 -0.0 +P 1.6225 4.8675 1.6225 -0.0 0.0 -0.0 +P 4.8675 4.8675 4.8675 -0.0 0.0 -0.0 +8 +Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.22614866 stress="-106.53706 0.0 0.0 0.0 -106.53706 0.0 0.0 0.0 -106.53706" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.25 0.0 3.25 0.0 0.0 0.0 +In 0.0 3.25 3.25 -0.0 0.0 0.0 +In 3.25 3.25 0.0 0.0 0.0 -0.0 +P 1.625 1.625 4.875 -0.0 -0.0 -0.0 +P 4.875 1.625 1.625 -0.0 -0.0 -0.0 +P 1.625 4.875 1.625 -0.0 -0.0 -0.0 +P 4.875 4.875 4.875 -0.0 -0.0 -0.0 +8 +Lattice="6.51 0.0 0.0 0.0 6.51 0.0 0.0 0.0 6.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.1417472 stress="-106.41284 0.0 -0.0 0.0 -106.41284 -0.0 -0.0 -0.0 -106.41284" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.255 0.0 3.255 0.0 0.0 0.0 +In 0.0 3.255 3.255 0.0 0.0 0.0 +In 3.255 3.255 0.0 0.0 0.0 0.0 +P 1.6275 1.6275 4.8825 -0.0 -0.0 -0.0 +P 4.8825 1.6275 1.6275 -0.0 -0.0 -0.0 +P 1.6275 4.8825 1.6275 -0.0 0.0 -0.0 +P 4.8825 4.8825 4.8825 -0.0 0.0 -0.0 +8 +Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.35393013 stress="-126.07367 -0.0 0.0 -0.0 -126.07367 -0.0 0.0 -0.0 -126.07367" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.25 0.0 3.25 -0.0 0.0 -0.0 +In 0.0 3.25 3.25 0.0 -0.0 0.0 +In 3.25 3.25 0.0 -0.0 0.0 0.0 +P 3.25 3.25 3.25 0.0 0.0 -0.0 +P 3.25 0.0 0.0 0.0 0.0 -0.0 +P 0.0 3.25 0.0 -0.0 0.0 -0.0 +P 0.0 0.0 3.25 0.0 0.0 -0.0 +8 +Lattice="6.52 0.0 0.0 0.0 6.52 0.0 0.0 0.0 6.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.05687287 stress="-107.03357 0.0 -0.0 0.0 -107.03357 0.0 -0.0 0.0 -107.03357" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.26 0.0 3.26 -0.0 -0.0 -0.0 +In 0.0 3.26 3.26 -0.0 -0.0 -0.0 +In 3.26 3.26 0.0 -0.0 0.0 -0.0 +P 1.63 1.63 4.89 0.0 0.0 0.0 +P 4.89 1.63 1.63 0.0 0.0 0.0 +P 1.63 4.89 1.63 0.0 0.0 0.0 +P 4.89 4.89 4.89 0.0 0.0 0.0 +8 +Lattice="6.53 0.0 0.0 0.0 6.53 0.0 0.0 0.0 6.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.9715572 stress="-107.13021 -0.0 -0.0 -0.0 -107.13021 0.0 -0.0 0.0 -107.13021" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.265 0.0 3.265 -0.0 -0.0 0.0 +In 0.0 3.265 3.265 -0.0 0.0 -0.0 +In 3.265 3.265 0.0 0.0 0.0 -0.0 +P 1.6325 1.6325 4.8975 0.0 -0.0 0.0 +P 4.8975 1.6325 1.6325 0.0 -0.0 0.0 +P 1.6325 4.8975 1.6325 0.0 -0.0 0.0 +P 4.8975 4.8975 4.8975 0.0 -0.0 0.0 +8 +Lattice="6.54 0.0 0.0 0.0 6.54 0.0 0.0 0.0 6.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.8858121 stress="-107.33184 -0.0 -0.0 -0.0 -107.33184 0.0 -0.0 0.0 -107.33184" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.27 0.0 3.27 0.0 -0.0 -0.0 +In 0.0 3.27 3.27 -0.0 0.0 0.0 +In 3.27 3.27 0.0 -0.0 0.0 -0.0 +P 1.635 1.635 4.905 0.0 -0.0 -0.0 +P 4.905 1.635 1.635 0.0 -0.0 -0.0 +P 1.635 4.905 1.635 0.0 -0.0 -0.0 +P 4.905 4.905 4.905 0.0 -0.0 -0.0 +8 +Lattice="6.55 0.0 0.0 0.0 6.55 0.0 0.0 0.0 6.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.799632 stress="-107.32471 0.0 0.0 0.0 -107.32471 0.0 0.0 0.0 -107.32471" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.275 0.0 3.275 0.0 -0.0 0.0 +In 0.0 3.275 3.275 0.0 -0.0 0.0 +In 3.275 3.275 0.0 0.0 -0.0 0.0 +P 1.6375 1.6375 4.9125 -0.0 0.0 -0.0 +P 4.9125 1.6375 1.6375 -0.0 0.0 -0.0 +P 1.6375 4.9125 1.6375 -0.0 0.0 -0.0 +P 4.9125 4.9125 4.9125 -0.0 0.0 -0.0 +8 +Lattice="6.56 0.0 0.0 0.0 6.56 0.0 0.0 0.0 6.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71307221 stress="-107.92395 0.0 0.0 0.0 -107.92395 -0.0 0.0 -0.0 -107.92395" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.28 0.0 3.28 0.0 0.0 0.0 +In 0.0 3.28 3.28 -0.0 -0.0 -0.0 +In 3.28 3.28 0.0 0.0 -0.0 -0.0 +P 1.64 1.64 4.92 0.0 0.0 0.0 +P 4.92 1.64 1.64 0.0 0.0 0.0 +P 1.64 4.92 1.64 0.0 -0.0 0.0 +P 4.92 4.92 4.92 0.0 -0.0 0.0 +8 +Lattice="6.57 0.0 0.0 0.0 6.57 0.0 0.0 0.0 6.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.62612209 stress="-108.06246 0.0 0.0 0.0 -108.06246 -0.0 0.0 -0.0 -108.06246" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.285 0.0 3.285 0.0 -0.0 -0.0 +In 0.0 3.285 3.285 -0.0 0.0 0.0 +In 3.285 3.285 0.0 -0.0 -0.0 0.0 +P 1.6425 1.6425 4.9275 0.0 0.0 0.0 +P 4.9275 1.6425 1.6425 0.0 0.0 0.0 +P 1.6425 4.9275 1.6425 0.0 0.0 0.0 +P 4.9275 4.9275 4.9275 0.0 0.0 0.0 +8 +Lattice="6.58 0.0 0.0 0.0 6.58 0.0 0.0 0.0 6.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.53878034 stress="-108.23908 0.0 -0.0 0.0 -108.23908 -0.0 -0.0 -0.0 -108.23908" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.29 0.0 3.29 -0.0 0.0 0.0 +In 0.0 3.29 3.29 -0.0 -0.0 -0.0 +In 3.29 3.29 0.0 0.0 0.0 -0.0 +P 1.645 1.645 4.935 0.0 0.0 0.0 +P 4.935 1.645 1.645 0.0 0.0 0.0 +P 1.645 4.935 1.645 0.0 -0.0 0.0 +P 4.935 4.935 4.935 0.0 0.0 0.0 +8 +Lattice="6.59 0.0 0.0 0.0 6.59 0.0 0.0 0.0 6.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.45107583 stress="-108.31095 0.0 -0.0 0.0 -108.31095 0.0 -0.0 0.0 -108.31095" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.295 0.0 3.295 0.0 0.0 0.0 +In 0.0 3.295 3.295 -0.0 0.0 0.0 +In 3.295 3.295 0.0 0.0 -0.0 0.0 +P 1.6475 1.6475 4.9425 -0.0 0.0 -0.0 +P 4.9425 1.6475 1.6475 -0.0 0.0 -0.0 +P 1.6475 4.9425 1.6475 -0.0 0.0 -0.0 +P 4.9425 4.9425 4.9425 -0.0 -0.0 -0.0 +8 +Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.36303293 stress="-108.43745 0.0 -0.0 0.0 -108.43745 0.0 -0.0 0.0 -108.43745" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.3 0.0 3.3 0.0 -0.0 0.0 +In 0.0 3.3 3.3 0.0 0.0 -0.0 +In 3.3 3.3 0.0 0.0 0.0 0.0 +P 1.65 1.65 4.95 -0.0 0.0 -0.0 +P 4.95 1.65 1.65 -0.0 -0.0 -0.0 +P 1.65 4.95 1.65 -0.0 -0.0 -0.0 +P 4.95 4.95 4.95 -0.0 -0.0 -0.0 +8 +Lattice="6.61 0.0 0.0 0.0 6.61 0.0 0.0 0.0 6.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.27464647 stress="-108.50243 0.0 0.0 0.0 -108.50243 0.0 0.0 0.0 -108.50243" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.305 0.0 3.305 0.0 -0.0 0.0 +In 0.0 3.305 3.305 -0.0 0.0 -0.0 +In 3.305 3.305 0.0 -0.0 0.0 0.0 +P 1.6525 1.6525 4.9575 -0.0 -0.0 0.0 +P 4.9575 1.6525 1.6525 -0.0 -0.0 0.0 +P 1.6525 4.9575 1.6525 -0.0 0.0 0.0 +P 4.9575 4.9575 4.9575 -0.0 0.0 0.0 +8 +Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.35738967 stress="-120.90906 -0.0 0.0 -0.0 -120.90906 0.0 0.0 0.0 -120.90906" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.3 0.0 3.3 0.0 -0.0 0.0 +In 0.0 3.3 3.3 0.0 -0.0 -0.0 +In 3.3 3.3 0.0 0.0 -0.0 0.0 +P 3.3 3.3 3.3 -0.0 -0.0 -0.0 +P 3.3 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.3 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 3.3 -0.0 -0.0 0.0 +8 +Lattice="6.62 0.0 0.0 0.0 6.62 0.0 0.0 0.0 6.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18592693 stress="-108.55956 0.0 0.0 0.0 -108.55956 -0.0 0.0 -0.0 -108.55956" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.31 0.0 3.31 -0.0 0.0 0.0 +In 0.0 3.31 3.31 -0.0 0.0 0.0 +In 3.31 3.31 0.0 0.0 0.0 0.0 +P 1.655 1.655 4.965 -0.0 -0.0 -0.0 +P 4.965 1.655 1.655 0.0 -0.0 -0.0 +P 1.655 4.965 1.655 -0.0 -0.0 -0.0 +P 4.965 4.965 4.965 -0.0 -0.0 -0.0 +8 +Lattice="6.63 0.0 0.0 0.0 6.63 0.0 0.0 0.0 6.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.09689499 stress="-108.571 0.0 0.0 0.0 -108.571 0.0 0.0 0.0 -108.571" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.315 0.0 3.315 -0.0 -0.0 -0.0 +In 0.0 3.315 3.315 -0.0 -0.0 0.0 +In 3.315 3.315 0.0 -0.0 0.0 -0.0 +P 1.6575 1.6575 4.9725 0.0 -0.0 0.0 +P 4.9725 1.6575 1.6575 0.0 -0.0 0.0 +P 1.6575 4.9725 1.6575 0.0 -0.0 0.0 +P 4.9725 4.9725 4.9725 0.0 -0.0 0.0 +8 +Lattice="6.64 0.0 0.0 0.0 6.64 0.0 0.0 0.0 6.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.00755617 stress="-108.57933 0.0 0.0 0.0 -108.57933 -0.0 0.0 -0.0 -108.57933" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.32 0.0 3.32 -0.0 -0.0 0.0 +In 0.0 3.32 3.32 -0.0 -0.0 -0.0 +In 3.32 3.32 0.0 0.0 0.0 -0.0 +P 1.66 1.66 4.98 0.0 0.0 0.0 +P 4.98 1.66 1.66 0.0 0.0 0.0 +P 1.66 4.98 1.66 0.0 -0.0 0.0 +P 4.98 4.98 4.98 0.0 -0.0 0.0 +8 +Lattice="6.65 0.0 0.0 0.0 6.65 0.0 0.0 0.0 6.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.91794704 stress="-108.68729 0.0 -0.0 0.0 -108.68729 -0.0 -0.0 -0.0 -108.68729" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.325 0.0 3.325 -0.0 0.0 -0.0 +In 0.0 3.325 3.325 0.0 -0.0 -0.0 +In 3.325 3.325 0.0 -0.0 -0.0 0.0 +P 1.6625 1.6625 4.9875 0.0 0.0 -0.0 +P 4.9875 1.6625 1.6625 -0.0 0.0 -0.0 +P 1.6625 4.9875 1.6625 -0.0 0.0 -0.0 +P 4.9875 4.9875 4.9875 0.0 -0.0 -0.0 +8 +Lattice="6.66 0.0 0.0 0.0 6.66 0.0 0.0 0.0 6.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.82804203 stress="-108.6116 -0.0 -0.0 -0.0 -108.6116 -0.0 -0.0 -0.0 -108.6116" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.33 0.0 3.33 0.0 0.0 -0.0 +In 0.0 3.33 3.33 -0.0 0.0 -0.0 +In 3.33 3.33 0.0 -0.0 0.0 -0.0 +P 1.665 1.665 4.995 0.0 -0.0 0.0 +P 4.995 1.665 1.665 0.0 -0.0 0.0 +P 1.665 4.995 1.665 0.0 -0.0 0.0 +P 4.995 4.995 4.995 0.0 -0.0 0.0 +8 +Lattice="6.67 0.0 0.0 0.0 6.67 0.0 0.0 0.0 6.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.73788122 stress="-108.61914 -0.0 -0.0 -0.0 -108.61914 0.0 -0.0 0.0 -108.61914" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.335 0.0 3.335 -0.0 -0.0 0.0 +In 0.0 3.335 3.335 -0.0 0.0 0.0 +In 3.335 3.335 0.0 0.0 0.0 0.0 +P 1.6675 1.6675 5.0025 0.0 -0.0 -0.0 +P 5.0025 1.6675 1.6675 0.0 -0.0 -0.0 +P 1.6675 5.0025 1.6675 0.0 -0.0 -0.0 +P 5.0025 5.0025 5.0025 0.0 -0.0 -0.0 +8 +Lattice="6.68 0.0 0.0 0.0 6.68 0.0 0.0 0.0 6.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.64736294 stress="-108.71231 0.0 0.0 0.0 -108.71231 0.0 0.0 0.0 -108.71231" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.34 0.0 3.34 -0.0 0.0 -0.0 +In 0.0 3.34 3.34 0.0 -0.0 0.0 +In 3.34 3.34 0.0 0.0 0.0 -0.0 +P 1.67 1.67 5.01 -0.0 0.0 0.0 +P 5.01 1.67 1.67 -0.0 0.0 0.0 +P 1.67 5.01 1.67 -0.0 0.0 0.0 +P 5.01 5.01 5.01 -0.0 0.0 0.0 +8 +Lattice="6.69 0.0 0.0 0.0 6.69 0.0 0.0 0.0 6.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.55659435 stress="-108.66172 0.0 0.0 0.0 -108.66172 -0.0 0.0 -0.0 -108.66172" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.345 0.0 3.345 -0.0 -0.0 0.0 +In 0.0 3.345 3.345 0.0 0.0 -0.0 +In 3.345 3.345 0.0 0.0 0.0 0.0 +P 1.6725 1.6725 5.0175 -0.0 0.0 0.0 +P 5.0175 1.6725 1.6725 -0.0 -0.0 -0.0 +P 1.6725 5.0175 1.6725 -0.0 -0.0 0.0 +P 5.0175 5.0175 5.0175 -0.0 0.0 -0.0 +8 +Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.46561093 stress="-108.57544 -0.0 -0.0 -0.0 -108.57544 0.0 -0.0 0.0 -108.57544" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.35 0.0 3.35 0.0 0.0 -0.0 +In 0.0 3.35 3.35 -0.0 -0.0 0.0 +In 3.35 3.35 0.0 -0.0 0.0 -0.0 +P 1.675 1.675 5.025 0.0 -0.0 0.0 +P 5.025 1.675 1.675 0.0 -0.0 0.0 +P 1.675 5.025 1.675 0.0 -0.0 0.0 +P 5.025 5.025 5.025 0.0 -0.0 0.0 +8 +Lattice="6.71 0.0 0.0 0.0 6.71 0.0 0.0 0.0 6.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.3743829 stress="-108.45486 -0.0 -0.0 -0.0 -108.45486 -0.0 -0.0 -0.0 -108.45486" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.355 0.0 3.355 -0.0 -0.0 0.0 +In 0.0 3.355 3.355 -0.0 0.0 0.0 +In 3.355 3.355 0.0 -0.0 0.0 -0.0 +P 1.6775 1.6775 5.0325 0.0 -0.0 0.0 +P 5.0325 1.6775 1.6775 0.0 -0.0 0.0 +P 1.6775 5.0325 1.6775 0.0 -0.0 0.0 +P 5.0325 5.0325 5.0325 0.0 -0.0 0.0 +8 +Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.37270755 stress="-115.74117 0.0 0.0 0.0 -115.74117 -0.0 0.0 -0.0 -115.74117" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.35 0.0 3.35 0.0 -0.0 -0.0 +In 0.0 3.35 3.35 0.0 -0.0 -0.0 +In 3.35 3.35 0.0 -0.0 0.0 0.0 +P 3.35 3.35 3.35 0.0 0.0 0.0 +P 3.35 0.0 0.0 0.0 0.0 0.0 +P 0.0 3.35 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.35 0.0 0.0 0.0 +8 +Lattice="6.72 0.0 0.0 0.0 6.72 0.0 0.0 0.0 6.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.28297289 stress="-108.37387 0.0 -0.0 0.0 -108.37387 0.0 -0.0 0.0 -108.37387" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.36 0.0 3.36 -0.0 0.0 0.0 +In 0.0 3.36 3.36 -0.0 0.0 -0.0 +In 3.36 3.36 0.0 -0.0 -0.0 -0.0 +P 1.68 1.68 5.04 0.0 0.0 0.0 +P 5.04 1.68 1.68 0.0 -0.0 0.0 +P 1.68 5.04 1.68 0.0 0.0 0.0 +P 5.04 5.04 5.04 0.0 -0.0 0.0 +8 +Lattice="6.73 0.0 0.0 0.0 6.73 0.0 0.0 0.0 6.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.19133336 stress="-108.29543 0.0 0.0 0.0 -108.29543 -0.0 0.0 -0.0 -108.29543" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.365 0.0 3.365 -0.0 0.0 0.0 +In 0.0 3.365 3.365 -0.0 -0.0 0.0 +In 3.365 3.365 0.0 0.0 -0.0 0.0 +P 1.6825 1.6825 5.0475 -0.0 -0.0 -0.0 +P 5.0475 1.6825 1.6825 -0.0 -0.0 -0.0 +P 1.6825 5.0475 1.6825 0.0 0.0 -0.0 +P 5.0475 5.0475 5.0475 0.0 -0.0 -0.0 +8 +Lattice="6.74 0.0 0.0 0.0 6.74 0.0 0.0 0.0 6.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.09950342 stress="-108.16068 0.0 0.0 0.0 -108.16068 -0.0 0.0 -0.0 -108.16068" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.37 0.0 3.37 0.0 0.0 0.0 +In 0.0 3.37 3.37 0.0 -0.0 0.0 +In 3.37 3.37 0.0 0.0 0.0 -0.0 +P 1.685 1.685 5.055 -0.0 0.0 -0.0 +P 5.055 1.685 1.685 0.0 -0.0 -0.0 +P 1.685 5.055 1.685 0.0 -0.0 -0.0 +P 5.055 5.055 5.055 -0.0 -0.0 -0.0 +8 +Lattice="6.75 0.0 0.0 0.0 6.75 0.0 0.0 0.0 6.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.00751748 stress="-108.05865 0.0 -0.0 0.0 -108.05865 -0.0 -0.0 -0.0 -108.05865" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.375 0.0 3.375 0.0 -0.0 0.0 +In 0.0 3.375 3.375 -0.0 -0.0 -0.0 +In 3.375 3.375 0.0 0.0 0.0 0.0 +P 1.6875 1.6875 5.0625 -0.0 -0.0 0.0 +P 5.0625 1.6875 1.6875 -0.0 -0.0 0.0 +P 1.6875 5.0625 1.6875 -0.0 -0.0 0.0 +P 5.0625 5.0625 5.0625 -0.0 0.0 0.0 +8 +Lattice="6.76 0.0 0.0 0.0 6.76 0.0 0.0 0.0 6.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.91533251 stress="-107.93666 0.0 0.0 0.0 -107.93666 0.0 0.0 0.0 -107.93666" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.38 0.0 3.38 -0.0 0.0 -0.0 +In 0.0 3.38 3.38 -0.0 0.0 0.0 +In 3.38 3.38 0.0 -0.0 -0.0 -0.0 +P 1.69 1.69 5.07 0.0 -0.0 -0.0 +P 5.07 1.69 1.69 0.0 -0.0 0.0 +P 1.69 5.07 1.69 0.0 -0.0 -0.0 +P 5.07 5.07 5.07 0.0 -0.0 -0.0 +8 +Lattice="6.77 0.0 0.0 0.0 6.77 0.0 0.0 0.0 6.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.82301548 stress="-107.78596 -0.0 0.0 -0.0 -107.78596 -0.0 0.0 -0.0 -107.78596" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.385 0.0 3.385 0.0 -0.0 0.0 +In 0.0 3.385 3.385 0.0 -0.0 0.0 +In 3.385 3.385 0.0 0.0 -0.0 -0.0 +P 1.6925 1.6925 5.0775 -0.0 0.0 -0.0 +P 5.0775 1.6925 1.6925 -0.0 0.0 -0.0 +P 1.6925 5.0775 1.6925 -0.0 0.0 -0.0 +P 5.0775 5.0775 5.0775 -0.0 0.0 -0.0 +8 +Lattice="6.78 0.0 0.0 0.0 6.78 0.0 0.0 0.0 6.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.73053126 stress="-107.65138 0.0 -0.0 0.0 -107.65138 0.0 -0.0 0.0 -107.65138" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.39 0.0 3.39 0.0 -0.0 -0.0 +In 0.0 3.39 3.39 0.0 -0.0 0.0 +In 3.39 3.39 0.0 0.0 -0.0 0.0 +P 1.695 1.695 5.085 -0.0 0.0 -0.0 +P 5.085 1.695 1.695 -0.0 0.0 -0.0 +P 1.695 5.085 1.695 -0.0 0.0 -0.0 +P 5.085 5.085 5.085 -0.0 0.0 -0.0 +8 +Lattice="6.79 0.0 0.0 0.0 6.79 0.0 0.0 0.0 6.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.63790296 stress="-107.45066 0.0 -0.0 0.0 -107.45066 -0.0 -0.0 -0.0 -107.45066" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.395 0.0 3.395 0.0 0.0 -0.0 +In 0.0 3.395 3.395 -0.0 0.0 -0.0 +In 3.395 3.395 0.0 0.0 -0.0 -0.0 +P 1.6975 1.6975 5.0925 -0.0 -0.0 0.0 +P 5.0925 1.6975 1.6975 -0.0 -0.0 0.0 +P 1.6975 5.0925 1.6975 -0.0 -0.0 0.0 +P 5.0925 5.0925 5.0925 -0.0 -0.0 0.0 +8 +Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.54515815 stress="-107.42384 0.0 -0.0 0.0 -107.42384 0.0 -0.0 0.0 -107.42384" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.4 0.0 3.4 -0.0 0.0 0.0 +In 0.0 3.4 3.4 -0.0 0.0 -0.0 +In 3.4 3.4 0.0 0.0 0.0 0.0 +P 1.7 1.7 5.1 0.0 -0.0 0.0 +P 5.1 1.7 1.7 0.0 -0.0 -0.0 +P 1.7 5.1 1.7 0.0 -0.0 -0.0 +P 5.1 5.1 5.1 0.0 -0.0 0.0 +8 +Lattice="6.81 0.0 0.0 0.0 6.81 0.0 0.0 0.0 6.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.45227645 stress="-107.14169 -0.0 0.0 -0.0 -107.14169 -0.0 0.0 -0.0 -107.14169" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.405 0.0 3.405 0.0 -0.0 -0.0 +In 0.0 3.405 3.405 -0.0 -0.0 -0.0 +In 3.405 3.405 0.0 -0.0 0.0 -0.0 +P 1.7025 1.7025 5.1075 -0.0 0.0 0.0 +P 5.1075 1.7025 1.7025 -0.0 0.0 0.0 +P 1.7025 5.1075 1.7025 -0.0 0.0 0.0 +P 5.1075 5.1075 5.1075 -0.0 0.0 0.0 +8 +Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.40530829 stress="-109.80328 0.0 -0.0 0.0 -109.80328 0.0 -0.0 0.0 -109.80328" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.4 0.0 3.4 -0.0 -0.0 -0.0 +In 0.0 3.4 3.4 -0.0 -0.0 -0.0 +In 3.4 3.4 0.0 0.0 0.0 0.0 +P 3.4 3.4 3.4 -0.0 0.0 0.0 +P 3.4 0.0 0.0 -0.0 0.0 0.0 +P 0.0 3.4 0.0 0.0 0.0 0.0 +P 0.0 0.0 3.4 0.0 0.0 0.0 +8 +Lattice="6.82 0.0 0.0 0.0 6.82 0.0 0.0 0.0 6.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.35928901 stress="-106.94887 -0.0 0.0 -0.0 -106.94887 -0.0 0.0 -0.0 -106.94887" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.41 0.0 3.41 -0.0 -0.0 -0.0 +In 0.0 3.41 3.41 -0.0 0.0 -0.0 +In 3.41 3.41 0.0 -0.0 -0.0 -0.0 +P 1.705 1.705 5.115 0.0 0.0 0.0 +P 5.115 1.705 1.705 0.0 -0.0 0.0 +P 1.705 5.115 1.705 0.0 0.0 0.0 +P 5.115 5.115 5.115 0.0 -0.0 0.0 +8 +Lattice="6.83 0.0 0.0 0.0 6.83 0.0 0.0 0.0 6.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.26618801 stress="-106.699 -0.0 0.0 -0.0 -106.699 -0.0 0.0 -0.0 -106.699" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.415 0.0 3.415 -0.0 0.0 -0.0 +In 0.0 3.415 3.415 -0.0 0.0 -0.0 +In 3.415 3.415 0.0 0.0 0.0 -0.0 +P 1.7075 1.7075 5.1225 0.0 -0.0 0.0 +P 5.1225 1.7075 1.7075 0.0 -0.0 0.0 +P 1.7075 5.1225 1.7075 0.0 -0.0 0.0 +P 5.1225 5.1225 5.1225 0.0 -0.0 0.0 +8 +Lattice="6.84 0.0 0.0 0.0 6.84 0.0 0.0 0.0 6.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.17302023 stress="-106.48794 0.0 -0.0 0.0 -106.48794 -0.0 -0.0 -0.0 -106.48794" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.42 0.0 3.42 0.0 0.0 -0.0 +In 0.0 3.42 3.42 0.0 -0.0 -0.0 +In 3.42 3.42 0.0 0.0 -0.0 0.0 +P 1.71 1.71 5.13 -0.0 0.0 -0.0 +P 5.13 1.71 1.71 -0.0 0.0 -0.0 +P 1.71 5.13 1.71 -0.0 -0.0 -0.0 +P 5.13 5.13 5.13 -0.0 -0.0 -0.0 +8 +Lattice="6.85 0.0 0.0 0.0 6.85 0.0 0.0 0.0 6.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.07976201 stress="-106.27531 -0.0 0.0 -0.0 -106.27531 -0.0 0.0 -0.0 -106.27531" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.425 0.0 3.425 0.0 -0.0 0.0 +In 0.0 3.425 3.425 0.0 -0.0 0.0 +In 3.425 3.425 0.0 -0.0 -0.0 -0.0 +P 1.7125 1.7125 5.1375 -0.0 -0.0 -0.0 +P 5.1375 1.7125 1.7125 0.0 0.0 -0.0 +P 1.7125 5.1375 1.7125 0.0 0.0 -0.0 +P 5.1375 5.1375 5.1375 -0.0 0.0 0.0 +8 +Lattice="6.86 0.0 0.0 0.0 6.86 0.0 0.0 0.0 6.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.98643212 stress="-106.03263 0.0 0.0 0.0 -106.03263 -0.0 0.0 -0.0 -106.03263" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.43 0.0 3.43 0.0 -0.0 -0.0 +In 0.0 3.43 3.43 0.0 -0.0 -0.0 +In 3.43 3.43 0.0 -0.0 0.0 -0.0 +P 1.715 1.715 5.145 0.0 -0.0 0.0 +P 5.145 1.715 1.715 0.0 -0.0 0.0 +P 1.715 5.145 1.715 0.0 -0.0 0.0 +P 5.145 5.145 5.145 0.0 -0.0 0.0 +8 +Lattice="6.87 0.0 0.0 0.0 6.87 0.0 0.0 0.0 6.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.89303281 stress="-105.79842 0.0 -0.0 0.0 -105.79842 0.0 -0.0 0.0 -105.79842" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.435 0.0 3.435 -0.0 -0.0 0.0 +In 0.0 3.435 3.435 0.0 0.0 0.0 +In 3.435 3.435 0.0 0.0 0.0 0.0 +P 1.7175 1.7175 5.1525 -0.0 -0.0 -0.0 +P 5.1525 1.7175 1.7175 -0.0 -0.0 -0.0 +P 1.7175 5.1525 1.7175 -0.0 -0.0 -0.0 +P 5.1525 5.1525 5.1525 -0.0 -0.0 -0.0 +8 +Lattice="6.88 0.0 0.0 0.0 6.88 0.0 0.0 0.0 6.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.7995724 stress="-105.52792 0.0 0.0 0.0 -105.52792 0.0 0.0 0.0 -105.52792" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.44 0.0 3.44 0.0 0.0 -0.0 +In 0.0 3.44 3.44 0.0 0.0 -0.0 +In 3.44 3.44 0.0 -0.0 -0.0 -0.0 +P 1.72 1.72 5.16 -0.0 0.0 0.0 +P 5.16 1.72 1.72 0.0 -0.0 0.0 +P 1.72 5.16 1.72 -0.0 0.0 -0.0 +P 5.16 5.16 5.16 -0.0 0.0 0.0 +8 +Lattice="6.89 0.0 0.0 0.0 6.89 0.0 0.0 0.0 6.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.70606552 stress="-105.32726 0.0 0.0 0.0 -105.32726 0.0 0.0 0.0 -105.32726" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.445 0.0 3.445 0.0 -0.0 0.0 +In 0.0 3.445 3.445 0.0 -0.0 0.0 +In 3.445 3.445 0.0 0.0 -0.0 0.0 +P 1.7225 1.7225 5.1675 -0.0 0.0 -0.0 +P 5.1675 1.7225 1.7225 -0.0 0.0 -0.0 +P 1.7225 5.1675 1.7225 -0.0 0.0 -0.0 +P 5.1675 5.1675 5.1675 -0.0 0.0 -0.0 +8 +Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.61253519 stress="-104.97663 0.0 -0.0 0.0 -104.97663 -0.0 -0.0 -0.0 -104.97663" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.45 0.0 3.45 0.0 0.0 0.0 +In 0.0 3.45 3.45 -0.0 -0.0 -0.0 +In 3.45 3.45 0.0 0.0 0.0 0.0 +P 1.725 1.725 5.175 -0.0 0.0 -0.0 +P 5.175 1.725 1.725 -0.0 -0.0 -0.0 +P 1.725 5.175 1.725 -0.0 0.0 -0.0 +P 5.175 5.175 5.175 -0.0 -0.0 0.0 +8 +Lattice="6.91 0.0 0.0 0.0 6.91 0.0 0.0 0.0 6.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.51893479 stress="-104.75835 -0.0 0.0 -0.0 -104.75835 -0.0 0.0 -0.0 -104.75835" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.455 0.0 3.455 -0.0 0.0 -0.0 +In 0.0 3.455 3.455 -0.0 0.0 0.0 +In 3.455 3.455 0.0 -0.0 -0.0 -0.0 +P 1.7275 1.7275 5.1825 -0.0 -0.0 0.0 +P 5.1825 1.7275 1.7275 0.0 -0.0 0.0 +P 1.7275 5.1825 1.7275 0.0 -0.0 0.0 +P 5.1825 5.1825 5.1825 0.0 0.0 0.0 +8 +Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.46097964 stress="-103.77268 0.0 0.0 0.0 -103.77268 -0.0 0.0 -0.0 -103.77268" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.45 0.0 3.45 -0.0 -0.0 0.0 +In 0.0 3.45 3.45 -0.0 0.0 0.0 +In 3.45 3.45 0.0 -0.0 0.0 -0.0 +P 3.45 3.45 3.45 -0.0 0.0 -0.0 +P 3.45 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 3.45 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 3.45 0.0 0.0 -0.0 +8 +Lattice="6.92 0.0 0.0 0.0 6.92 0.0 0.0 0.0 6.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.4253319 stress="-104.64127 0.0 -0.0 0.0 -104.64127 0.0 -0.0 0.0 -104.64127" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.46 0.0 3.46 -0.0 -0.0 0.0 +In 0.0 3.46 3.46 0.0 -0.0 0.0 +In 3.46 3.46 0.0 0.0 0.0 0.0 +P 1.73 1.73 5.19 -0.0 0.0 -0.0 +P 5.19 1.73 1.73 -0.0 0.0 -0.0 +P 1.73 5.19 1.73 -0.0 0.0 -0.0 +P 5.19 5.19 5.19 -0.0 0.0 -0.0 +8 +Lattice="6.93 0.0 0.0 0.0 6.93 0.0 0.0 0.0 6.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.33169244 stress="-104.24059 0.0 -0.0 0.0 -104.24059 0.0 -0.0 0.0 -104.24059" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.465 0.0 3.465 0.0 -0.0 0.0 +In 0.0 3.465 3.465 0.0 -0.0 0.0 +In 3.465 3.465 0.0 0.0 -0.0 -0.0 +P 1.7325 1.7325 5.1975 -0.0 0.0 -0.0 +P 5.1975 1.7325 1.7325 -0.0 0.0 -0.0 +P 1.7325 5.1975 1.7325 -0.0 0.0 -0.0 +P 5.1975 5.1975 5.1975 -0.0 0.0 -0.0 +8 +Lattice="6.94 0.0 0.0 0.0 6.94 0.0 0.0 0.0 6.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23803137 stress="-103.93324 0.0 0.0 0.0 -103.93324 -0.0 0.0 -0.0 -103.93324" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.47 0.0 3.47 -0.0 0.0 -0.0 +In 0.0 3.47 3.47 -0.0 0.0 -0.0 +In 3.47 3.47 0.0 0.0 0.0 0.0 +P 1.735 1.735 5.205 0.0 -0.0 0.0 +P 5.205 1.735 1.735 -0.0 -0.0 0.0 +P 1.735 5.205 1.735 -0.0 -0.0 0.0 +P 5.205 5.205 5.205 -0.0 -0.0 -0.0 +8 +Lattice="6.95 0.0 0.0 0.0 6.95 0.0 0.0 0.0 6.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.14436083 stress="-103.64428 0.0 -0.0 0.0 -103.64428 0.0 -0.0 0.0 -103.64428" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.475 0.0 3.475 -0.0 -0.0 0.0 +In 0.0 3.475 3.475 0.0 -0.0 -0.0 +In 3.475 3.475 0.0 -0.0 0.0 0.0 +P 1.7375 1.7375 5.2125 0.0 -0.0 -0.0 +P 5.2125 1.7375 1.7375 0.0 -0.0 -0.0 +P 1.7375 5.2125 1.7375 0.0 -0.0 -0.0 +P 5.2125 5.2125 5.2125 0.0 -0.0 0.0 +8 +Lattice="6.96 0.0 0.0 0.0 6.96 0.0 0.0 0.0 6.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.05068709 stress="-103.44987 0.0 0.0 0.0 -103.44987 0.0 0.0 0.0 -103.44987" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.48 0.0 3.48 -0.0 0.0 0.0 +In 0.0 3.48 3.48 -0.0 0.0 0.0 +In 3.48 3.48 0.0 0.0 -0.0 0.0 +P 1.74 1.74 5.22 -0.0 -0.0 -0.0 +P 5.22 1.74 1.74 -0.0 0.0 -0.0 +P 1.74 5.22 1.74 -0.0 -0.0 -0.0 +P 5.22 5.22 5.22 -0.0 0.0 -0.0 +8 +Lattice="6.97 0.0 0.0 0.0 6.97 0.0 0.0 0.0 6.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.95700452 stress="-102.99688 0.0 0.0 0.0 -102.99688 0.0 0.0 0.0 -102.99688" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.485 0.0 3.485 0.0 -0.0 0.0 +In 0.0 3.485 3.485 0.0 -0.0 0.0 +In 3.485 3.485 0.0 0.0 -0.0 0.0 +P 1.7425 1.7425 5.2275 -0.0 0.0 -0.0 +P 5.2275 1.7425 1.7425 -0.0 0.0 -0.0 +P 1.7425 5.2275 1.7425 -0.0 0.0 -0.0 +P 5.2275 5.2275 5.2275 -0.0 0.0 -0.0 +8 +Lattice="6.98 0.0 0.0 0.0 6.98 0.0 0.0 0.0 6.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.86332188 stress="-102.75477 -0.0 -0.0 -0.0 -102.75477 0.0 -0.0 0.0 -102.75477" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.49 0.0 3.49 0.0 -0.0 0.0 +In 0.0 3.49 3.49 0.0 -0.0 0.0 +In 3.49 3.49 0.0 -0.0 -0.0 0.0 +P 1.745 1.745 5.235 -0.0 0.0 -0.0 +P 5.235 1.745 1.745 -0.0 0.0 -0.0 +P 1.745 5.235 1.745 -0.0 0.0 -0.0 +P 5.235 5.235 5.235 -0.0 0.0 -0.0 +8 +Lattice="6.99 0.0 0.0 0.0 6.99 0.0 0.0 0.0 6.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.7696645 stress="-102.54863 0.0 0.0 0.0 -102.54863 -0.0 0.0 -0.0 -102.54863" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.495 0.0 3.495 -0.0 -0.0 -0.0 +In 0.0 3.495 3.495 -0.0 -0.0 -0.0 +In 3.495 3.495 0.0 -0.0 0.0 -0.0 +P 1.7475 1.7475 5.2425 0.0 -0.0 0.0 +P 5.2425 1.7475 1.7475 0.0 -0.0 0.0 +P 1.7475 5.2425 1.7475 0.0 -0.0 0.0 +P 5.2425 5.2425 5.2425 0.0 -0.0 0.0 +8 +Lattice="4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.89948088 stress="2325.4368 0.0 0.0 0.0 2325.4368 -0.0 0.0 -0.0 2325.4368" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.2 0.0 2.2 -0.0 0.0 0.0 +In 0.0 2.2 2.2 0.0 -0.0 0.0 +In 2.2 2.2 0.0 -0.0 -0.0 -0.0 +P 2.2 2.2 2.2 0.0 0.0 0.0 +P 2.2 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.2 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.2 -0.0 0.0 0.0 +8 +Lattice="4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.49028692 stress="1790.78521 -0.0 -0.0 -0.0 1790.78521 -0.0 -0.0 -0.0 1790.78521" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.25 0.0 2.25 0.0 0.0 0.0 +In 0.0 2.25 2.25 0.0 -0.0 0.0 +In 2.25 2.25 0.0 -0.0 -0.0 -0.0 +P 2.25 2.25 2.25 0.0 0.0 0.0 +P 2.25 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.25 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.25 0.0 0.0 0.0 +8 +Lattice="4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57465163 stress="1364.971 -0.0 -0.0 -0.0 1364.971 -0.0 -0.0 -0.0 1364.971" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.3 0.0 2.3 0.0 -0.0 0.0 +In 0.0 2.3 2.3 0.0 -0.0 -0.0 +In 2.3 2.3 0.0 -0.0 0.0 -0.0 +P 2.3 2.3 2.3 -0.0 -0.0 -0.0 +P 2.3 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 2.3 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 2.3 -0.0 -0.0 -0.0 +8 +Lattice="4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.39183412 stress="1027.9616 0.0 -0.0 0.0 1027.9616 -0.0 -0.0 -0.0 1027.9616" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.35 0.0 2.35 0.0 -0.0 -0.0 +In 0.0 2.35 2.35 -0.0 0.0 -0.0 +In 2.35 2.35 0.0 0.0 -0.0 -0.0 +P 2.35 2.35 2.35 0.0 -0.0 0.0 +P 2.35 0.0 0.0 0.0 0.0 0.0 +P 0.0 2.35 0.0 0.0 0.0 0.0 +P 0.0 0.0 2.35 0.0 0.0 0.0 +8 +Lattice="4.74 0.0 0.0 0.0 4.74 0.0 0.0 0.0 4.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.10117778 stress="1736.316 -0.0 0.0 -0.0 1736.316 -0.0 0.0 -0.0 1736.316" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.37 0.0 2.37 -0.0 0.0 -0.0 +In 0.0 2.37 2.37 -0.0 0.0 -0.0 +In 2.37 2.37 0.0 -0.0 -0.0 -0.0 +P 1.185 1.185 3.555 0.0 0.0 0.0 +P 3.555 1.185 1.185 0.0 0.0 0.0 +P 1.185 3.555 1.185 0.0 0.0 0.0 +P 3.555 3.555 3.555 0.0 0.0 0.0 +8 +Lattice="4.75 0.0 0.0 0.0 4.75 0.0 0.0 0.0 4.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.82503199 stress="1695.57175 -0.0 -0.0 -0.0 1695.57175 0.0 -0.0 0.0 1695.57175" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.375 0.0 2.375 0.0 0.0 -0.0 +In 0.0 2.375 2.375 -0.0 -0.0 -0.0 +In 2.375 2.375 0.0 -0.0 -0.0 0.0 +P 1.1875 1.1875 3.5625 0.0 0.0 0.0 +P 3.5625 1.1875 1.1875 0.0 0.0 0.0 +P 1.1875 3.5625 1.1875 0.0 0.0 0.0 +P 3.5625 3.5625 3.5625 0.0 0.0 0.0 +8 +Lattice="4.76 0.0 0.0 0.0 4.76 0.0 0.0 0.0 4.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53495144 stress="1656.96463 -0.0 0.0 -0.0 1656.96463 -0.0 0.0 -0.0 1656.96463" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.38 0.0 2.38 0.0 -0.0 0.0 +In 0.0 2.38 2.38 0.0 0.0 0.0 +In 2.38 2.38 0.0 0.0 0.0 0.0 +P 1.19 1.19 3.57 -0.0 -0.0 -0.0 +P 3.57 1.19 1.19 -0.0 -0.0 -0.0 +P 1.19 3.57 1.19 -0.0 -0.0 -0.0 +P 3.57 3.57 3.57 -0.0 -0.0 -0.0 +8 +Lattice="4.77 0.0 0.0 0.0 4.77 0.0 0.0 0.0 4.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23116604 stress="1616.85594 -0.0 0.0 -0.0 1616.85594 -0.0 0.0 -0.0 1616.85594" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.385 0.0 2.385 0.0 -0.0 0.0 +In 0.0 2.385 2.385 -0.0 -0.0 0.0 +In 2.385 2.385 0.0 0.0 -0.0 0.0 +P 1.1925 1.1925 3.5775 -0.0 0.0 -0.0 +P 3.5775 1.1925 1.1925 -0.0 0.0 -0.0 +P 1.1925 3.5775 1.1925 -0.0 0.0 -0.0 +P 3.5775 3.5775 3.5775 -0.0 0.0 -0.0 +8 +Lattice="4.78 0.0 0.0 0.0 4.78 0.0 0.0 0.0 4.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.91385694 stress="1579.0655 -0.0 0.0 -0.0 1579.0655 -0.0 0.0 -0.0 1579.0655" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.39 0.0 2.39 -0.0 -0.0 0.0 +In 0.0 2.39 2.39 0.0 -0.0 -0.0 +In 2.39 2.39 0.0 0.0 0.0 -0.0 +P 1.195 1.195 3.585 -0.0 0.0 0.0 +P 3.585 1.195 1.195 -0.0 0.0 0.0 +P 1.195 3.585 1.195 -0.0 0.0 0.0 +P 3.585 3.585 3.585 -0.0 0.0 0.0 +8 +Lattice="4.79 0.0 0.0 0.0 4.79 0.0 0.0 0.0 4.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58325688 stress="1542.42537 0.0 0.0 0.0 1542.42537 -0.0 0.0 -0.0 1542.42537" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.395 0.0 2.395 0.0 -0.0 -0.0 +In 0.0 2.395 2.395 0.0 0.0 0.0 +In 2.395 2.395 0.0 -0.0 -0.0 0.0 +P 1.1975 1.1975 3.5925 -0.0 -0.0 -0.0 +P 3.5925 1.1975 1.1975 -0.0 0.0 -0.0 +P 1.1975 3.5925 1.1975 -0.0 0.0 -0.0 +P 3.5925 3.5925 3.5925 0.0 -0.0 -0.0 +8 +Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.23951689 stress="1505.41297 0.0 0.0 0.0 1505.41297 0.0 0.0 0.0 1505.41297" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.4 0.0 2.4 0.0 -0.0 0.0 +In 0.0 2.4 2.4 0.0 -0.0 -0.0 +In 2.4 2.4 0.0 0.0 0.0 0.0 +P 1.2 1.2 3.6 -0.0 0.0 -0.0 +P 3.6 1.2 1.2 -0.0 0.0 -0.0 +P 1.2 3.6 1.2 -0.0 0.0 -0.0 +P 3.6 3.6 3.6 -0.0 0.0 -0.0 +8 +Lattice="4.81 0.0 0.0 0.0 4.81 0.0 0.0 0.0 4.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.88293767 stress="1469.36275 -0.0 -0.0 -0.0 1469.36275 0.0 -0.0 0.0 1469.36275" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.405 0.0 2.405 0.0 -0.0 0.0 +In 0.0 2.405 2.405 -0.0 0.0 0.0 +In 2.405 2.405 0.0 0.0 0.0 0.0 +P 1.2025 1.2025 3.6075 -0.0 -0.0 -0.0 +P 3.6075 1.2025 1.2025 -0.0 0.0 -0.0 +P 1.2025 3.6075 1.2025 -0.0 -0.0 -0.0 +P 3.6075 3.6075 3.6075 -0.0 -0.0 -0.0 +8 +Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.14301897 stress="759.11384 0.0 -0.0 0.0 759.11384 -0.0 -0.0 -0.0 759.11384" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.4 0.0 2.4 0.0 -0.0 -0.0 +In 0.0 2.4 2.4 0.0 -0.0 0.0 +In 2.4 2.4 0.0 -0.0 0.0 0.0 +P 2.4 2.4 2.4 0.0 0.0 -0.0 +P 2.4 0.0 0.0 0.0 -0.0 0.0 +P 0.0 2.4 0.0 0.0 -0.0 0.0 +P 0.0 0.0 2.4 0.0 0.0 0.0 +8 +Lattice="4.82 0.0 0.0 0.0 4.82 0.0 0.0 0.0 4.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.51365959 stress="1434.13966 0.0 0.0 0.0 1434.13966 -0.0 0.0 -0.0 1434.13966" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.41 0.0 2.41 0.0 0.0 0.0 +In 0.0 2.41 2.41 0.0 -0.0 0.0 +In 2.41 2.41 0.0 0.0 0.0 0.0 +P 1.205 1.205 3.615 -0.0 -0.0 -0.0 +P 3.615 1.205 1.205 -0.0 0.0 -0.0 +P 1.205 3.615 1.205 -0.0 -0.0 -0.0 +P 3.615 3.615 3.615 -0.0 -0.0 -0.0 +8 +Lattice="4.83 0.0 0.0 0.0 4.83 0.0 0.0 0.0 4.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13191396 stress="1400.69923 0.0 0.0 0.0 1400.69923 0.0 0.0 0.0 1400.69923" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.415 0.0 2.415 0.0 0.0 -0.0 +In 0.0 2.415 2.415 -0.0 0.0 0.0 +In 2.415 2.415 0.0 0.0 -0.0 0.0 +P 1.2075 1.2075 3.6225 0.0 -0.0 0.0 +P 3.6225 1.2075 1.2075 0.0 -0.0 0.0 +P 1.2075 3.6225 1.2075 0.0 -0.0 0.0 +P 3.6225 3.6225 3.6225 0.0 -0.0 0.0 +8 +Lattice="4.84 0.0 0.0 0.0 4.84 0.0 0.0 0.0 4.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7378373 stress="1366.95257 0.0 0.0 0.0 1366.95257 0.0 0.0 0.0 1366.95257" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.42 0.0 2.42 0.0 -0.0 0.0 +In 0.0 2.42 2.42 0.0 -0.0 0.0 +In 2.42 2.42 0.0 -0.0 0.0 -0.0 +P 1.21 1.21 3.63 -0.0 -0.0 -0.0 +P 3.63 1.21 1.21 -0.0 -0.0 -0.0 +P 1.21 3.63 1.21 -0.0 0.0 -0.0 +P 3.63 3.63 3.63 -0.0 -0.0 -0.0 +8 +Lattice="4.85 0.0 0.0 0.0 4.85 0.0 0.0 0.0 4.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33167358 stress="1333.66145 0.0 -0.0 0.0 1333.66145 -0.0 -0.0 -0.0 1333.66145" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.425 0.0 2.425 -0.0 -0.0 0.0 +In 0.0 2.425 2.425 -0.0 0.0 -0.0 +In 2.425 2.425 0.0 0.0 -0.0 0.0 +P 1.2125 1.2125 3.6375 0.0 -0.0 -0.0 +P 3.6375 1.2125 1.2125 0.0 0.0 -0.0 +P 1.2125 3.6375 1.2125 0.0 0.0 0.0 +P 3.6375 3.6375 3.6375 0.0 0.0 -0.0 +8 +Lattice="4.86 0.0 0.0 0.0 4.86 0.0 0.0 0.0 4.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.91364266 stress="1301.28304 0.0 0.0 0.0 1301.28304 -0.0 0.0 -0.0 1301.28304" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.43 0.0 2.43 0.0 -0.0 0.0 +In 0.0 2.43 2.43 0.0 0.0 0.0 +In 2.43 2.43 0.0 0.0 0.0 -0.0 +P 1.215 1.215 3.645 -0.0 -0.0 -0.0 +P 3.645 1.215 1.215 -0.0 -0.0 -0.0 +P 1.215 3.645 1.215 -0.0 -0.0 -0.0 +P 3.645 3.645 3.645 -0.0 -0.0 -0.0 +8 +Lattice="4.87 0.0 0.0 0.0 4.87 0.0 0.0 0.0 4.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48381583 stress="1270.22011 0.0 -0.0 0.0 1270.22011 0.0 -0.0 0.0 1270.22011" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.435 0.0 2.435 -0.0 -0.0 0.0 +In 0.0 2.435 2.435 0.0 -0.0 0.0 +In 2.435 2.435 0.0 -0.0 0.0 -0.0 +P 1.2175 1.2175 3.6525 -0.0 -0.0 -0.0 +P 3.6525 1.2175 1.2175 0.0 -0.0 -0.0 +P 1.2175 3.6525 1.2175 0.0 -0.0 -0.0 +P 3.6525 3.6525 3.6525 -0.0 -0.0 -0.0 +8 +Lattice="4.88 0.0 0.0 0.0 4.88 0.0 0.0 0.0 4.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04244391 stress="1240.24126 0.0 0.0 0.0 1240.24126 -0.0 0.0 -0.0 1240.24126" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.44 0.0 2.44 -0.0 -0.0 0.0 +In 0.0 2.44 2.44 -0.0 0.0 0.0 +In 2.44 2.44 0.0 0.0 0.0 -0.0 +P 1.22 1.22 3.66 -0.0 -0.0 0.0 +P 3.66 1.22 1.22 -0.0 -0.0 0.0 +P 1.22 3.66 1.22 -0.0 -0.0 0.0 +P 3.66 3.66 3.66 -0.0 -0.0 0.0 +8 +Lattice="4.89 0.0 0.0 0.0 4.89 0.0 0.0 0.0 4.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.58971605 stress="1208.68384 0.0 -0.0 0.0 1208.68384 0.0 -0.0 0.0 1208.68384" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.445 0.0 2.445 -0.0 -0.0 -0.0 +In 0.0 2.445 2.445 0.0 -0.0 -0.0 +In 2.445 2.445 0.0 0.0 0.0 -0.0 +P 1.2225 1.2225 3.6675 0.0 0.0 0.0 +P 3.6675 1.2225 1.2225 0.0 0.0 0.0 +P 1.2225 3.6675 1.2225 0.0 0.0 0.0 +P 3.6675 3.6675 3.6675 0.0 0.0 0.0 +8 +Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.12573781 stress="1179.68383 0.0 0.0 0.0 1179.68383 -0.0 0.0 -0.0 1179.68383" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.45 0.0 2.45 0.0 0.0 0.0 +In 0.0 2.45 2.45 0.0 -0.0 0.0 +In 2.45 2.45 0.0 0.0 -0.0 0.0 +P 1.225 1.225 3.675 -0.0 0.0 -0.0 +P 3.675 1.225 1.225 -0.0 0.0 -0.0 +P 1.225 3.675 1.225 -0.0 0.0 -0.0 +P 3.675 3.675 3.675 -0.0 0.0 -0.0 +8 +Lattice="4.91 0.0 0.0 0.0 4.91 0.0 0.0 0.0 4.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6507896 stress="1150.13539 -0.0 -0.0 -0.0 1150.13539 -0.0 -0.0 -0.0 1150.13539" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.455 0.0 2.455 0.0 -0.0 -0.0 +In 0.0 2.455 2.455 0.0 0.0 -0.0 +In 2.455 2.455 0.0 -0.0 -0.0 0.0 +P 1.2275 1.2275 3.6825 0.0 0.0 0.0 +P 3.6825 1.2275 1.2275 0.0 0.0 0.0 +P 1.2275 3.6825 1.2275 0.0 0.0 0.0 +P 3.6825 3.6825 3.6825 0.0 0.0 0.0 +8 +Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.00130598 stress="547.10169 -0.0 -0.0 -0.0 547.10169 -0.0 -0.0 -0.0 547.10169" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.45 0.0 2.45 0.0 -0.0 -0.0 +In 0.0 2.45 2.45 0.0 0.0 0.0 +In 2.45 2.45 0.0 -0.0 -0.0 0.0 +P 2.45 2.45 2.45 -0.0 -0.0 -0.0 +P 2.45 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 2.45 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 2.45 -0.0 0.0 -0.0 +8 +Lattice="4.92 0.0 0.0 0.0 4.92 0.0 0.0 0.0 4.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.16497388 stress="1122.85368 -0.0 0.0 -0.0 1122.85368 -0.0 0.0 -0.0 1122.85368" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.46 0.0 2.46 -0.0 0.0 0.0 +In 0.0 2.46 2.46 -0.0 0.0 -0.0 +In 2.46 2.46 0.0 -0.0 -0.0 0.0 +P 1.23 1.23 3.69 -0.0 -0.0 -0.0 +P 3.69 1.23 1.23 -0.0 -0.0 -0.0 +P 1.23 3.69 1.23 -0.0 -0.0 -0.0 +P 3.69 3.69 3.69 -0.0 -0.0 -0.0 +8 +Lattice="4.93 0.0 0.0 0.0 4.93 0.0 0.0 0.0 4.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66845698 stress="1094.40583 -0.0 0.0 -0.0 1094.40583 -0.0 0.0 -0.0 1094.40583" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.465 0.0 2.465 -0.0 0.0 -0.0 +In 0.0 2.465 2.465 -0.0 0.0 -0.0 +In 2.465 2.465 0.0 -0.0 -0.0 -0.0 +P 1.2325 1.2325 3.6975 0.0 -0.0 0.0 +P 3.6975 1.2325 1.2325 0.0 -0.0 0.0 +P 1.2325 3.6975 1.2325 0.0 -0.0 0.0 +P 3.6975 3.6975 3.6975 0.0 -0.0 0.0 +8 +Lattice="4.94 0.0 0.0 0.0 4.94 0.0 0.0 0.0 4.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16144572 stress="1066.86285 0.0 -0.0 0.0 1066.86285 -0.0 -0.0 -0.0 1066.86285" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.47 0.0 2.47 -0.0 -0.0 -0.0 +In 0.0 2.47 2.47 -0.0 0.0 -0.0 +In 2.47 2.47 0.0 -0.0 0.0 -0.0 +P 1.235 1.235 3.705 0.0 -0.0 0.0 +P 3.705 1.235 1.235 0.0 0.0 0.0 +P 1.235 3.705 1.235 0.0 0.0 0.0 +P 3.705 3.705 3.705 0.0 -0.0 0.0 +8 +Lattice="4.95 0.0 0.0 0.0 4.95 0.0 0.0 0.0 4.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.64405994 stress="1040.26986 -0.0 0.0 -0.0 1040.26986 0.0 0.0 0.0 1040.26986" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.475 0.0 2.475 -0.0 -0.0 0.0 +In 0.0 2.475 2.475 0.0 0.0 -0.0 +In 2.475 2.475 0.0 -0.0 -0.0 -0.0 +P 1.2375 1.2375 3.7125 -0.0 0.0 0.0 +P 3.7125 1.2375 1.2375 0.0 0.0 0.0 +P 1.2375 3.7125 1.2375 0.0 0.0 0.0 +P 3.7125 3.7125 3.7125 -0.0 -0.0 0.0 +8 +Lattice="4.96 0.0 0.0 0.0 4.96 0.0 0.0 0.0 4.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1164565 stress="1013.83682 0.0 0.0 0.0 1013.83682 -0.0 0.0 -0.0 1013.83682" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.48 0.0 2.48 0.0 -0.0 0.0 +In 0.0 2.48 2.48 0.0 -0.0 -0.0 +In 2.48 2.48 0.0 0.0 -0.0 -0.0 +P 1.24 1.24 3.72 0.0 0.0 0.0 +P 3.72 1.24 1.24 -0.0 0.0 -0.0 +P 1.24 3.72 1.24 -0.0 0.0 -0.0 +P 3.72 3.72 3.72 -0.0 0.0 -0.0 +8 +Lattice="4.97 0.0 0.0 0.0 4.97 0.0 0.0 0.0 4.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5788357 stress="988.63604 -0.0 0.0 -0.0 988.63604 0.0 0.0 0.0 988.63604" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.485 0.0 2.485 0.0 -0.0 0.0 +In 0.0 2.485 2.485 0.0 -0.0 0.0 +In 2.485 2.485 0.0 -0.0 -0.0 -0.0 +P 1.2425 1.2425 3.7275 0.0 0.0 -0.0 +P 3.7275 1.2425 1.2425 -0.0 0.0 -0.0 +P 1.2425 3.7275 1.2425 -0.0 0.0 -0.0 +P 3.7275 3.7275 3.7275 0.0 0.0 -0.0 +8 +Lattice="4.98 0.0 0.0 0.0 4.98 0.0 0.0 0.0 4.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.0313324 stress="962.986 -0.0 -0.0 -0.0 962.986 0.0 -0.0 0.0 962.986" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.49 0.0 2.49 0.0 0.0 0.0 +In 0.0 2.49 2.49 -0.0 0.0 0.0 +In 2.49 2.49 0.0 0.0 -0.0 0.0 +P 1.245 1.245 3.735 -0.0 -0.0 -0.0 +P 3.735 1.245 1.245 -0.0 0.0 -0.0 +P 1.245 3.735 1.245 -0.0 -0.0 -0.0 +P 3.735 3.735 3.735 -0.0 -0.0 -0.0 +8 +Lattice="4.99 0.0 0.0 0.0 4.99 0.0 0.0 0.0 4.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.47411204 stress="938.34416 0.0 -0.0 0.0 938.34416 0.0 -0.0 0.0 938.34416" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.495 0.0 2.495 -0.0 0.0 0.0 +In 0.0 2.495 2.495 -0.0 -0.0 -0.0 +In 2.495 2.495 0.0 0.0 0.0 -0.0 +P 1.2475 1.2475 3.7425 0.0 -0.0 0.0 +P 3.7425 1.2475 1.2475 0.0 -0.0 0.0 +P 1.2475 3.7425 1.2475 0.0 -0.0 0.0 +P 3.7425 3.7425 3.7425 0.0 -0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz new file mode 100644 index 0000000000..71ff7ddfc1 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz @@ -0,0 +1,3460 @@ +8 +Lattice="5.85 5.8511 0.143421197 0.0 5.85 0.687108912 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80095971 stress="604.24409 1.57599 162.16414 1.57599 -49.76964 -11.23143 162.16414 -11.23143 484.30139" pbc="T T T" +In 0.0 0.0 0.0 -5.001702 0.053334 -11.266622 +In 2.925 2.92555 2.99671 -5.001702 0.053334 -11.266622 +In 0.0 2.925 3.26855 -5.001702 0.053334 -11.266622 +In 2.925 5.85055 0.41527 -5.001702 0.053334 -11.266622 +P 1.4625 2.92528 4.59513 5.001702 -0.053334 11.266622 +P 4.3875 5.85082 1.74184 5.001702 -0.053334 11.266622 +P 1.4625 5.85027 2.01369 5.001702 -0.053334 11.266622 +P 4.3875 8.77582 5.0104 5.001702 -0.053334 11.266622 +8 +Lattice="5.85 5.8511 0.378650316 0.0 5.85 0.54397952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68039145 stress="567.82953 0.48856 48.918 0.48856 -50.19536 -7.36953 48.918 -7.36953 480.22975" pbc="T T T" +In 0.0 0.0 0.0 -1.498578 0.032541 -10.896329 +In 2.925 2.92555 3.11433 -1.498578 0.032541 -10.896329 +In 0.0 2.925 3.19699 -1.498578 0.032541 -10.896329 +In 2.925 5.85055 0.46131 -1.498578 0.032541 -10.896329 +P 1.4625 2.92528 4.61816 1.498578 -0.032541 10.896329 +P 4.3875 5.85082 1.88248 1.498578 -0.032541 10.896329 +P 1.4625 5.85027 1.96515 1.498578 -0.032541 10.896329 +P 4.3875 8.77582 5.07947 1.498578 -0.032541 10.896329 +8 +Lattice="5.85 5.8511 0.49106365 0.0 5.85 0.37656306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74847294 stress="567.18743 -0.06981 -33.71278 -0.06981 -51.69193 -5.14927 -33.71278 -5.14927 478.84838" pbc="T T T" +In 0.0 0.0 0.0 1.036124 0.02564 -10.865257 +In 2.925 2.92555 3.17053 1.036124 0.02564 -10.865257 +In 0.0 2.925 3.11328 1.036124 0.02564 -10.865257 +In 2.925 5.85055 0.43381 1.036124 0.02564 -10.865257 +P 1.4625 2.92528 4.60441 -1.036124 -0.02564 10.865257 +P 4.3875 5.85082 1.92494 -1.036124 -0.02564 10.865257 +P 1.4625 5.85027 1.86769 -1.036124 -0.02564 10.865257 +P 4.3875 8.77582 5.03822 -1.036124 -0.02564 10.865257 +8 +Lattice="5.85 5.8511 0.396062038 0.0 5.85 0.178417331 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66050137 stress="572.98635 -0.08213 -63.95697 -0.08213 -53.06257 -2.66026 -63.95697 -2.66026 478.24224" pbc="T T T" +In 0.0 0.0 0.0 1.972023 0.014845 -10.906473 +In 2.925 2.92555 3.12303 1.972023 0.014845 -10.906473 +In 0.0 2.925 3.01421 1.972023 0.014845 -10.906473 +In 2.925 5.85055 0.28724 1.972023 0.014845 -10.906473 +P 1.4625 2.92528 4.53112 -1.972023 -0.014845 10.906473 +P 4.3875 5.85082 1.80415 -1.972023 -0.014845 10.906473 +P 1.4625 5.85027 1.69533 -1.972023 -0.014845 10.906473 +P 4.3875 8.77582 4.81836 -1.972023 -0.014845 10.906473 +8 +Lattice="5.85 5.8511 0.637253448 0.0 5.85 0.04847952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72226746 stress="615.86193 -0.01174 -174.07785 -0.01174 -55.32225 -0.82696 -174.07785 -0.82696 481.18721" pbc="T T T" +In 0.0 0.0 0.0 5.424132 0.004458 -11.318226 +In 2.925 2.92555 3.24363 5.424132 0.004458 -11.318226 +In 0.0 2.925 2.94924 5.424132 0.004458 -11.318226 +In 2.925 5.85055 0.34287 5.424132 0.004458 -11.318226 +P 1.4625 2.92528 4.55893 -5.424132 -0.004458 11.318226 +P 4.3875 5.85082 1.95256 -5.424132 -0.004458 11.318226 +P 1.4625 5.85027 1.65817 -5.424132 -0.004458 11.318226 +P 4.3875 8.77582 4.9018 -5.424132 -0.004458 11.318226 +8 +Lattice="5.85 5.8511 0.184259034 0.0 5.85 0.418160549 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61280191 stress="572.74751 0.59732 69.00301 0.59732 -51.61091 -5.77227 69.00301 -5.77227 479.56982" pbc="T T T" +In 0.0 0.0 0.0 -2.121685 0.027297 -10.924386 +In 2.925 2.92555 3.01713 -2.121685 0.027297 -10.924386 +In 0.0 2.925 3.13408 -2.121685 0.027297 -10.924386 +In 2.925 5.85055 0.30121 -2.121685 0.027297 -10.924386 +P 1.4625 2.92528 4.5381 2.121685 -0.027297 10.924386 +P 4.3875 5.85082 1.70523 2.121685 -0.027297 10.924386 +P 1.4625 5.85027 1.82219 2.121685 -0.027297 10.924386 +P 4.3875 8.77582 4.83931 2.121685 -0.027297 10.924386 +8 +Lattice="5.85 5.8511 0.242705684 0.0 5.85 0.316548394 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77926611 stress="566.5123 0.26197 21.71362 0.26197 -52.08154 -4.36333 21.71362 -4.36333 478.39569" pbc="T T T" +In 0.0 0.0 0.0 -0.667863 0.022615 -10.851923 +In 2.925 2.92555 3.04635 -0.667863 0.022615 -10.851923 +In 0.0 2.925 3.08327 -0.667863 0.022615 -10.851923 +In 2.925 5.85055 0.27963 -0.667863 0.022615 -10.851923 +P 1.4625 2.92528 4.52731 0.667863 -0.022615 10.851923 +P 4.3875 5.85082 1.72367 0.667863 -0.022615 10.851923 +P 1.4625 5.85027 1.76059 0.667863 -0.022615 10.851923 +P 4.3875 8.77582 4.80694 0.667863 -0.022615 10.851923 +8 +Lattice="5.85 5.8511 0.083006589 0.0 5.85 0.13905345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80113601 stress="566.90763 0.18563 16.44363 0.18563 -52.8431 -2.04241 16.44363 -2.04241 477.54903" pbc="T T T" +In 0.0 0.0 0.0 -0.506597 0.01145 -10.84373 +In 2.925 2.92555 2.9665 -0.506597 0.01145 -10.84373 +In 0.0 2.925 2.99453 -0.506597 0.01145 -10.84373 +In 2.925 5.85055 0.11103 -0.506597 0.01145 -10.84373 +P 1.4625 2.92528 4.44302 0.506597 -0.01145 10.84373 +P 4.3875 5.85082 1.55952 0.506597 -0.01145 10.84373 +P 1.4625 5.85027 1.58754 0.506597 -0.01145 10.84373 +P 4.3875 8.77582 4.55405 0.506597 -0.01145 10.84373 +8 +Lattice="5.85 5.8511 0.304302103 0.0 5.85 0.543588324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58622087 stress="572.03562 0.65647 70.84108 0.65647 -50.37763 -7.51328 70.84108 -7.51328 480.54641" pbc="T T T" +In 0.0 0.0 0.0 -2.172167 0.033448 -10.93672 +In 2.925 2.92555 3.07715 -2.172167 0.033448 -10.93672 +In 0.0 2.925 3.19679 -2.172167 0.033448 -10.93672 +In 2.925 5.85055 0.42395 -2.172167 0.033448 -10.93672 +P 1.4625 2.92528 4.59947 2.172167 -0.033448 10.93672 +P 4.3875 5.85082 1.82662 2.172167 -0.033448 10.93672 +P 1.4625 5.85027 1.94627 2.172167 -0.033448 10.93672 +P 4.3875 8.77582 5.02342 2.172167 -0.033448 10.93672 +8 +Lattice="5.85 5.8511 0.43025536 0.0 5.85 0.424927281 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78332932 stress="564.99516 0.13222 -1.57382 0.13222 -51.20563 -5.68311 -1.57382 -5.68311 479.03802" pbc="T T T" +In 0.0 0.0 0.0 0.04813 0.027128 -10.850144 +In 2.925 2.92555 3.14013 0.04813 0.027128 -10.850144 +In 0.0 2.925 3.13746 0.04813 0.027128 -10.850144 +In 2.925 5.85055 0.42759 0.04813 0.027128 -10.850144 +P 1.4625 2.92528 4.6013 -0.04813 -0.027128 10.850144 +P 4.3875 5.85082 1.89142 -0.04813 -0.027128 10.850144 +P 1.4625 5.85027 1.88876 -0.04813 -0.027128 10.850144 +P 4.3875 8.77582 5.02889 -0.04813 -0.027128 10.850144 +8 +Lattice="5.85 5.8511 0.491474885 0.0 5.85 0.131066829 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40404938 stress="584.71819 -0.12093 -106.14936 -0.12093 -53.78539 -2.05125 -106.14936 -2.05125 479.11543" pbc="T T T" +In 0.0 0.0 0.0 3.280134 0.011311 -11.021137 +In 2.925 2.92555 3.17074 3.280134 0.011311 -11.021137 +In 0.0 2.925 2.99053 3.280134 0.011311 -11.021137 +In 2.925 5.85055 0.31127 3.280134 0.011311 -11.021137 +P 1.4625 2.92528 4.54314 -3.280134 -0.011311 11.021137 +P 4.3875 5.85082 1.86387 -3.280134 -0.011311 11.021137 +P 1.4625 5.85027 1.68367 -3.280134 -0.011311 11.021137 +P 4.3875 8.77582 4.85441 -3.280134 -0.011311 11.021137 +8 +Lattice="5.85 5.8511 0.143196605 0.0 5.85 0.275920282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74540916 stress="568.44074 0.33794 39.01398 0.33794 -52.41546 -3.87998 39.01398 -3.87998 478.30461" pbc="T T T" +In 0.0 0.0 0.0 -1.201022 0.020486 -10.867285 +In 2.925 2.92555 2.9966 -1.201022 0.020486 -10.867285 +In 0.0 2.925 3.06296 -1.201022 0.020486 -10.867285 +In 2.925 5.85055 0.20956 -1.201022 0.020486 -10.867285 +P 1.4625 2.92528 4.49228 1.201022 -0.020486 10.867285 +P 4.3875 5.85082 1.63888 1.201022 -0.020486 10.867285 +P 1.4625 5.85027 1.70524 1.201022 -0.020486 10.867285 +P 4.3875 8.77582 4.70184 1.201022 -0.020486 10.867285 +8 +Lattice="5.85 5.8511 0.400934489 0.0 5.85 0.254277887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73534983 stress="569.0983 -0.0649 -43.09399 -0.0649 -52.55451 -3.63762 -43.09399 -3.63762 478.24156" pbc="T T T" +In 0.0 0.0 0.0 1.327202 0.019655 -10.872041 +In 2.925 2.92555 3.12547 1.327202 0.019655 -10.872041 +In 0.0 2.925 3.05214 1.327202 0.019655 -10.872041 +In 2.925 5.85055 0.32761 1.327202 0.019655 -10.872041 +P 1.4625 2.92528 4.5513 -1.327202 -0.019655 10.872041 +P 4.3875 5.85082 1.82677 -1.327202 -0.019655 10.872041 +P 1.4625 5.85027 1.75344 -1.327202 -0.019655 10.872041 +P 4.3875 8.77582 4.87891 -1.327202 -0.019655 10.872041 +8 +Lattice="5.85 5.8511 0.06228147 0.0 5.85 0.044791138 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.8134127 stress="566.61412 0.13367 -5.12383 0.13367 -52.95124 -0.66905 -5.12383 -0.66905 477.31637" pbc="T T T" +In 0.0 0.0 0.0 0.158063 0.003864 -10.838772 +In 2.925 2.92555 2.95614 0.158063 0.003864 -10.838772 +In 0.0 2.925 2.9474 0.158063 0.003864 -10.838772 +In 2.925 5.85055 0.05354 0.158063 0.003864 -10.838772 +P 1.4625 2.92528 4.41427 -0.158063 -0.003864 10.838772 +P 4.3875 5.85082 1.52041 -0.158063 -0.003864 10.838772 +P 1.4625 5.85027 1.51166 -0.158063 -0.003864 10.838772 +P 4.3875 8.77582 4.4678 -0.158063 -0.003864 10.838772 +8 +Lattice="5.85 5.8511 0.690533414 0.0 5.85 0.344742581 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41797991 stress="582.52536 -0.46842 -102.01977 -0.46842 -52.63377 -5.0535 -102.01977 -5.0535 479.78657" pbc="T T T" +In 0.0 0.0 0.0 3.146416 0.024932 -11.009981 +In 2.925 2.92555 3.27027 3.146416 0.024932 -11.009981 +In 0.0 2.925 3.09737 3.146416 0.024932 -11.009981 +In 2.925 5.85055 0.51764 3.146416 0.024932 -11.009981 +P 1.4625 2.92528 4.64632 -3.146416 -0.024932 11.009981 +P 4.3875 5.85082 2.06659 -3.146416 -0.024932 11.009981 +P 1.4625 5.85027 1.89369 -3.146416 -0.024932 11.009981 +P 4.3875 8.77582 5.16396 -3.146416 -0.024932 11.009981 +8 +Lattice="5.85 5.8511 0.618399219 0.0 5.85 0.329963075 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53413003 stress="577.41775 -0.34952 -85.01092 -0.34952 -52.50672 -4.77028 -85.01092 -4.77028 479.32719" pbc="T T T" +In 0.0 0.0 0.0 2.61929 0.024101 -10.959617 +In 2.925 2.92555 3.2342 2.61929 0.024101 -10.959617 +In 0.0 2.925 3.08998 2.61929 0.024101 -10.959617 +In 2.925 5.85055 0.47418 2.61929 0.024101 -10.959617 +P 1.4625 2.92528 4.62459 -2.61929 -0.024101 10.959617 +P 4.3875 5.85082 2.00879 -2.61929 -0.024101 10.959617 +P 1.4625 5.85027 1.86457 -2.61929 -0.024101 10.959617 +P 4.3875 8.77582 5.09877 -2.61929 -0.024101 10.959617 +8 +Lattice="5.85 5.8511 0.359048536 0.0 5.85 0.53669505 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66826987 stress="568.48606 0.51503 52.55412 0.51503 -50.29954 -7.28706 52.55412 -7.28706 480.21504" pbc="T T T" +In 0.0 0.0 0.0 -1.610499 0.032311 -10.901402 +In 2.925 2.92555 3.10452 -1.610499 0.032311 -10.901402 +In 0.0 2.925 3.19335 -1.610499 0.032311 -10.901402 +In 2.925 5.85055 0.44787 -1.610499 0.032311 -10.901402 +P 1.4625 2.92528 4.61144 1.610499 -0.032311 10.901402 +P 4.3875 5.85082 1.86596 1.610499 -0.032311 10.901402 +P 1.4625 5.85027 1.95478 1.610499 -0.032311 10.901402 +P 4.3875 8.77582 5.05931 1.610499 -0.032311 10.901402 +8 +Lattice="5.85 5.8511 0.26411141 0.0 5.85 0.006194499 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60668646 stress="575.81549 0.13413 -75.79172 0.13413 -53.47146 -0.09704 -75.79172 -0.09704 478.19217" pbc="T T T" +In 0.0 0.0 0.0 2.339077 0.000894 -10.932208 +In 2.925 2.92555 3.05706 2.339077 0.000894 -10.932208 +In 0.0 2.925 2.9281 2.339077 0.000894 -10.932208 +In 2.925 5.85055 0.13515 2.339077 0.000894 -10.932208 +P 1.4625 2.92528 4.45508 -2.339077 -0.000894 10.932208 +P 4.3875 5.85082 1.66213 -2.339077 -0.000894 10.932208 +P 1.4625 5.85027 1.53317 -2.339077 -0.000894 10.932208 +P 4.3875 8.77582 4.59023 -2.339077 -0.000894 10.932208 +8 +Lattice="5.85 5.8511 0.223468784 0.0 5.85 0.283224105 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78856529 stress="566.44711 0.23103 17.56276 0.23103 -52.27106 -3.94715 17.56276 -3.94715 478.1891" pbc="T T T" +In 0.0 0.0 0.0 -0.540345 0.020931 -10.84803 +In 2.925 2.92555 3.03673 -0.540345 0.020931 -10.84803 +In 0.0 2.925 3.06661 -0.540345 0.020931 -10.84803 +In 2.925 5.85055 0.25335 -0.540345 0.020931 -10.84803 +P 1.4625 2.92528 4.51417 0.540345 -0.020931 10.84803 +P 4.3875 5.85082 1.70091 0.540345 -0.020931 10.84803 +P 1.4625 5.85027 1.73079 0.540345 -0.020931 10.84803 +P 4.3875 8.77582 4.76752 0.540345 -0.020931 10.84803 +8 +Lattice="5.85 5.8511 0.538643745 0.0 5.85 0.589151282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75078927 stress="563.97382 0.24403 14.95726 0.24403 -49.53731 -7.8847 14.95726 -7.8847 480.36991" pbc="T T T" +In 0.0 0.0 0.0 -0.457437 0.033934 -10.867176 +In 2.925 2.92555 3.19432 -0.457437 0.033934 -10.867176 +In 0.0 2.925 3.21958 -0.457437 0.033934 -10.867176 +In 2.925 5.85055 0.5639 -0.457437 0.033934 -10.867176 +P 1.4625 2.92528 4.66945 0.457437 -0.033934 10.867176 +P 4.3875 5.85082 2.01377 0.457437 -0.033934 10.867176 +P 1.4625 5.85027 2.03902 0.457437 -0.033934 10.867176 +P 4.3875 8.77582 5.23335 0.457437 -0.033934 10.867176 +8 +Lattice="5.85 5.8511 0.605328887 0.0 5.85 0.00957736 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6965478 stress="617.05776 0.11256 -176.15495 0.11256 -55.38683 -0.18794 -176.15495 -0.18794 481.2556" pbc="T T T" +In 0.0 0.0 0.0 5.491001 0.001581 -11.32948 +In 2.925 2.92555 3.22766 5.491001 0.001581 -11.32948 +In 0.0 2.925 2.92979 5.491001 0.001581 -11.32948 +In 2.925 5.85055 0.30745 5.491001 0.001581 -11.32948 +P 1.4625 2.92528 4.54123 -5.491001 -0.001581 11.32948 +P 4.3875 5.85082 1.91889 -5.491001 -0.001581 11.32948 +P 1.4625 5.85027 1.62102 -5.491001 -0.001581 11.32948 +P 4.3875 8.77582 4.84868 -5.491001 -0.001581 11.32948 +8 +Lattice="5.85 5.8511 0.200759262 0.0 5.85 0.192107478 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80734294 stress="566.3571 0.12849 -2.5306 0.12849 -52.66802 -2.76624 -2.5306 -2.76624 477.70341" pbc="T T T" +In 0.0 0.0 0.0 0.078101 0.015412 -10.840504 +In 2.925 2.92555 3.02538 0.078101 0.015412 -10.840504 +In 0.0 2.925 3.02105 0.078101 0.015412 -10.840504 +In 2.925 5.85055 0.19643 0.078101 0.015412 -10.840504 +P 1.4625 2.92528 4.48572 -0.078101 -0.015412 10.840504 +P 4.3875 5.85082 1.6611 -0.078101 -0.015412 10.840504 +P 1.4625 5.85027 1.65677 -0.078101 -0.015412 10.840504 +P 4.3875 8.77582 4.68215 -0.078101 -0.015412 10.840504 +8 +Lattice="5.85 5.8511 0.151095697 0.0 5.85 0.476266616 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44403239 stress="579.5162 0.83372 96.15571 0.83372 -51.37489 -6.74279 96.15571 -6.74279 480.51974" pbc="T T T" +In 0.0 0.0 0.0 -2.958099 0.030661 -10.997185 +In 2.925 2.92555 3.00055 -2.958099 0.030661 -10.997185 +In 0.0 2.925 3.16313 -2.958099 0.030661 -10.997185 +In 2.925 5.85055 0.31368 -2.958099 0.030661 -10.997185 +P 1.4625 2.92528 4.54434 2.958099 -0.030661 10.997185 +P 4.3875 5.85082 1.69489 2.958099 -0.030661 10.997185 +P 1.4625 5.85027 1.85747 2.958099 -0.030661 10.997185 +P 4.3875 8.77582 4.85802 2.958099 -0.030661 10.997185 +8 +Lattice="5.85 5.8511 0.561867624 0.0 5.85 0.594316576 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75459744 stress="563.71989 0.20798 9.60744 0.20798 -49.46394 -7.95291 9.60744 -7.95291 480.40335" pbc="T T T" +In 0.0 0.0 0.0 -0.29391 0.034143 -10.865666 +In 2.925 2.92555 3.20593 -0.29391 0.034143 -10.865666 +In 0.0 2.925 3.22216 -0.29391 0.034143 -10.865666 +In 2.925 5.85055 0.57809 -0.29391 0.034143 -10.865666 +P 1.4625 2.92528 4.67655 0.29391 -0.034143 10.865666 +P 4.3875 5.85082 2.03248 0.29391 -0.034143 10.865666 +P 1.4625 5.85027 2.0487 0.29391 -0.034143 10.865666 +P 4.3875 8.77582 5.25464 0.29391 -0.034143 10.865666 +8 +Lattice="5.85 5.8511 0.266917006 0.0 5.85 0.210514657 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79627044 stress="566.72629 0.07006 -16.54689 0.07006 -52.62409 -3.02034 -16.54689 -3.02034 477.8211" pbc="T T T" +In 0.0 0.0 0.0 0.509828 0.016737 -10.845318 +In 2.925 2.92555 3.05846 0.509828 0.016737 -10.845318 +In 0.0 2.925 3.03026 0.509828 0.016737 -10.845318 +In 2.925 5.85055 0.23872 0.509828 0.016737 -10.845318 +P 1.4625 2.92528 4.50686 -0.509828 -0.016737 10.845318 +P 4.3875 5.85082 1.71532 -0.509828 -0.016737 10.845318 +P 1.4625 5.85027 1.68712 -0.509828 -0.016737 10.845318 +P 4.3875 8.77582 4.74557 -0.509828 -0.016737 10.845318 +8 +Lattice="5.85 5.8511 0.654531592 0.0 5.85 0.413874056 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60324612 stress="573.23805 -0.33269 -71.0028 -0.33269 -51.6701 -5.78516 -71.0028 -5.78516 479.56317" pbc="T T T" +In 0.0 0.0 0.0 2.183183 0.027851 -10.928563 +In 2.925 2.92555 3.25227 2.183183 0.027851 -10.928563 +In 0.0 2.925 3.13194 2.183183 0.027851 -10.928563 +In 2.925 5.85055 0.5342 2.183183 0.027851 -10.928563 +P 1.4625 2.92528 4.6546 -2.183183 -0.027851 10.928563 +P 4.3875 5.85082 2.05687 -2.183183 -0.027851 10.928563 +P 1.4625 5.85027 1.93654 -2.183183 -0.027851 10.928563 +P 4.3875 8.77582 5.1888 -2.183183 -0.027851 10.928563 +8 +Lattice="5.85 5.8511 0.197445217 0.0 5.85 0.281248227 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77797969 stress="566.93755 0.26747 24.62996 0.26747 -52.30646 -3.92811 24.62996 -3.92811 478.21769" pbc="T T T" +In 0.0 0.0 0.0 -0.75793 0.02081 -10.852756 +In 2.925 2.92555 3.02372 -0.75793 0.02081 -10.852756 +In 0.0 2.925 3.06562 -0.75793 0.02081 -10.852756 +In 2.925 5.85055 0.23935 -0.75793 0.02081 -10.852756 +P 1.4625 2.92528 4.50717 0.75793 -0.02081 10.852756 +P 4.3875 5.85082 1.6809 0.75793 -0.02081 10.852756 +P 1.4625 5.85027 1.7228 0.75793 -0.02081 10.852756 +P 4.3875 8.77582 4.74652 0.75793 -0.02081 10.852756 +8 +Lattice="5.85 5.8511 0.630570605 0.0 5.85 0.117872566 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.98503897 stress="603.74743 -0.18434 -151.41553 -0.18434 -54.69893 -1.9251 -151.41553 -1.9251 480.46277" pbc="T T T" +In 0.0 0.0 0.0 4.700984 0.009916 -11.20415 +In 2.925 2.92555 3.24029 4.700984 0.009916 -11.20415 +In 0.0 2.925 2.98394 4.700984 0.009916 -11.20415 +In 2.925 5.85055 0.37422 4.700984 0.009916 -11.20415 +P 1.4625 2.92528 4.57461 -4.700984 -0.009916 11.20415 +P 4.3875 5.85082 1.9649 -4.700984 -0.009916 11.20415 +P 1.4625 5.85027 1.70855 -4.700984 -0.009916 11.20415 +P 4.3875 8.77582 4.94883 -4.700984 -0.009916 11.20415 +8 +Lattice="5.85 5.8511 0.294284391 0.0 5.85 0.640498465 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37037378 stress="579.88467 0.9358 102.95628 0.9358 -49.54935 -9.39131 102.95628 -9.39131 482.1016" pbc="T T T" +In 0.0 0.0 0.0 -3.154678 0.042227 -11.029483 +In 2.925 2.92555 3.07214 -3.154678 0.042227 -11.029483 +In 0.0 2.925 3.24525 -3.154678 0.042227 -11.029483 +In 2.925 5.85055 0.46739 -3.154678 0.042227 -11.029483 +P 1.4625 2.92528 4.6212 3.154678 -0.042227 11.029483 +P 4.3875 5.85082 1.84334 3.154678 -0.042227 11.029483 +P 1.4625 5.85027 2.01644 3.154678 -0.042227 11.029483 +P 4.3875 8.77582 5.08859 3.154678 -0.042227 11.029483 +8 +Lattice="5.85 5.8511 0.072744832 0.0 5.85 0.585299744 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92840077 stress="600.71998 1.43351 152.32328 1.43351 -51.01244 -9.16885 152.32328 -9.16885 483.02769" pbc="T T T" +In 0.0 0.0 0.0 -4.70441 0.042228 -11.215442 +In 2.925 2.92555 2.96137 -4.70441 0.042228 -11.215442 +In 0.0 2.925 3.21765 -4.70441 0.042228 -11.215442 +In 2.925 5.85055 0.32902 -4.70441 0.042228 -11.215442 +P 1.4625 2.92528 4.55201 4.70441 -0.042228 11.215442 +P 4.3875 5.85082 1.66338 4.70441 -0.042228 11.215442 +P 1.4625 5.85027 1.91966 4.70441 -0.042228 11.215442 +P 4.3875 8.77582 4.88103 4.70441 -0.042228 11.215442 +8 +Lattice="5.85 5.8511 0.437519315 0.0 5.85 0.568245688 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70860148 stress="566.18315 0.41373 38.70351 0.41373 -49.86437 -7.66315 38.70351 -7.66315 480.33471" pbc="T T T" +In 0.0 0.0 0.0 -1.184524 0.033409 -10.88471 +In 2.925 2.92555 3.14376 -1.184524 0.033409 -10.88471 +In 0.0 2.925 3.20912 -1.184524 0.033409 -10.88471 +In 2.925 5.85055 0.50288 -1.184524 0.033409 -10.88471 +P 1.4625 2.92528 4.63894 1.184524 -0.033409 10.88471 +P 4.3875 5.85082 1.9327 1.184524 -0.033409 10.88471 +P 1.4625 5.85027 1.99806 1.184524 -0.033409 10.88471 +P 4.3875 8.77582 5.14182 1.184524 -0.033409 10.88471 +8 +Lattice="5.85 5.8511 0.653734504 0.0 5.85 0.425555758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62007006 stress="572.31687 -0.31431 -67.33165 -0.31431 -51.52903 -5.91508 -67.33165 -5.91508 479.58056" pbc="T T T" +In 0.0 0.0 0.0 2.069436 0.028288 -10.921228 +In 2.925 2.92555 3.25187 2.069436 0.028288 -10.921228 +In 0.0 2.925 3.13778 2.069436 0.028288 -10.921228 +In 2.925 5.85055 0.53965 2.069436 0.028288 -10.921228 +P 1.4625 2.92528 4.65732 -2.069436 -0.028288 10.921228 +P 4.3875 5.85082 2.05919 -2.069436 -0.028288 10.921228 +P 1.4625 5.85027 1.9451 -2.069436 -0.028288 10.921228 +P 4.3875 8.77582 5.19697 -2.069436 -0.028288 10.921228 +8 +Lattice="5.85 5.8511 0.260214891 0.0 5.85 0.188527623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79181491 stress="567.07103 0.05897 -21.02842 0.05897 -52.7177 -2.72948 -21.02842 -2.72948 477.75105" pbc="T T T" +In 0.0 0.0 0.0 0.648053 0.015269 -10.84754 +In 2.925 2.92555 3.05511 0.648053 0.015269 -10.84754 +In 0.0 2.925 3.01926 0.648053 0.015269 -10.84754 +In 2.925 5.85055 0.22437 0.648053 0.015269 -10.84754 +P 1.4625 2.92528 4.49969 -0.648053 -0.015269 10.84754 +P 4.3875 5.85082 1.70479 -0.648053 -0.015269 10.84754 +P 1.4625 5.85027 1.66895 -0.648053 -0.015269 10.84754 +P 4.3875 8.77582 4.72406 -0.648053 -0.015269 10.84754 +8 +Lattice="5.85 5.8511 0.67674239 0.0 5.85 0.022943691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.46686581 stress="627.6805 0.06078 -193.48996 0.06078 -55.82395 -0.41775 -193.48996 -0.41775 481.8798" pbc="T T T" +In 0.0 0.0 0.0 6.050837 0.002595 -11.427111 +In 2.925 2.92555 3.26337 6.050837 0.002595 -11.427111 +In 0.0 2.925 2.93647 6.050837 0.002595 -11.427111 +In 2.925 5.85055 0.34984 6.050837 0.002595 -11.427111 +P 1.4625 2.92528 4.56242 -6.050837 -0.002595 11.427111 +P 4.3875 5.85082 1.97579 -6.050837 -0.002595 11.427111 +P 1.4625 5.85027 1.64889 -6.050837 -0.002595 11.427111 +P 4.3875 8.77582 4.91226 -6.050837 -0.002595 11.427111 +8 +Lattice="5.85 5.8511 0.516421328 0.0 5.85 0.117563184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31273123 stress="588.87836 -0.11662 -117.55323 -0.11662 -54.01716 -1.86532 -117.55323 -1.86532 479.4155" pbc="T T T" +In 0.0 0.0 0.0 3.635942 0.010228 -11.061544 +In 2.925 2.92555 3.18321 3.635942 0.010228 -11.061544 +In 0.0 2.925 2.98378 3.635942 0.010228 -11.061544 +In 2.925 5.85055 0.31699 3.635942 0.010228 -11.061544 +P 1.4625 2.92528 4.546 -3.635942 -0.010228 11.061544 +P 4.3875 5.85082 1.87921 -3.635942 -0.010228 11.061544 +P 1.4625 5.85027 1.67978 -3.635942 -0.010228 11.061544 +P 4.3875 8.77582 4.86299 -3.635942 -0.010228 11.061544 +8 +Lattice="5.85 5.8511 0.439233735 0.0 5.85 0.246829964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68749049 stress="571.30629 -0.12128 -56.56257 -0.12128 -52.70049 -3.57571 -56.56257 -3.57571 478.39134" pbc="T T T" +In 0.0 0.0 0.0 1.74264 0.019307 -10.893433 +In 2.925 2.92555 3.14462 1.74264 0.019307 -10.893433 +In 0.0 2.925 3.04841 1.74264 0.019307 -10.893433 +In 2.925 5.85055 0.34303 1.74264 0.019307 -10.893433 +P 1.4625 2.92528 4.55902 -1.74264 -0.019307 10.893433 +P 4.3875 5.85082 1.85363 -1.74264 -0.019307 10.893433 +P 1.4625 5.85027 1.75743 -1.74264 -0.019307 10.893433 +P 4.3875 8.77582 4.90205 -1.74264 -0.019307 10.893433 +8 +Lattice="5.85 5.8511 0.34354125 0.0 5.85 0.265276935 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78234842 stress="566.90463 0.02528 -22.98421 0.02528 -52.38439 -3.74049 -22.98421 -3.74049 478.12358" pbc="T T T" +In 0.0 0.0 0.0 0.707679 0.020151 -10.850986 +In 2.925 2.92555 3.09677 0.707679 0.020151 -10.850986 +In 0.0 2.925 3.05764 0.707679 0.020151 -10.850986 +In 2.925 5.85055 0.30441 0.707679 0.020151 -10.850986 +P 1.4625 2.92528 4.5397 -0.707679 -0.020151 10.850986 +P 4.3875 5.85082 1.78648 -0.707679 -0.020151 10.850986 +P 1.4625 5.85027 1.74734 -0.707679 -0.020151 10.850986 +P 4.3875 8.77582 4.84411 -0.707679 -0.020151 10.850986 +8 +Lattice="5.85 5.8511 0.028493473 0.0 5.85 0.274433667 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61129142 stress="574.48211 0.50074 72.38346 0.50074 -52.71905 -3.94136 72.38346 -3.94136 478.79499" pbc="T T T" +In 0.0 0.0 0.0 -2.230463 0.020339 -10.926668 +In 2.925 2.92555 2.93925 -2.230463 0.020339 -10.926668 +In 0.0 2.925 3.06222 -2.230463 0.020339 -10.926668 +In 2.925 5.85055 0.15146 -2.230463 0.020339 -10.926668 +P 1.4625 2.92528 4.46323 2.230463 -0.020339 10.926668 +P 4.3875 5.85082 1.55248 2.230463 -0.020339 10.926668 +P 1.4625 5.85027 1.67545 2.230463 -0.020339 10.926668 +P 4.3875 8.77582 4.6147 2.230463 -0.020339 10.926668 +8 +Lattice="5.85 5.8511 0.353926878 0.0 5.85 0.620895011 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52820447 stress="573.26941 0.72834 79.28597 0.72834 -49.53794 -8.78007 79.28597 -8.78007 481.39571" pbc="T T T" +In 0.0 0.0 0.0 -2.426237 0.038755 -10.962604 +In 2.925 2.92555 3.10196 -2.426237 0.038755 -10.962604 +In 0.0 2.925 3.23545 -2.426237 0.038755 -10.962604 +In 2.925 5.85055 0.48741 -2.426237 0.038755 -10.962604 +P 1.4625 2.92528 4.63121 2.426237 -0.038755 10.962604 +P 4.3875 5.85082 1.88317 2.426237 -0.038755 10.962604 +P 1.4625 5.85027 2.01665 2.426237 -0.038755 10.962604 +P 4.3875 8.77582 5.11862 2.426237 -0.038755 10.962604 +8 +Lattice="5.85 5.8511 0.352617596 0.0 5.85 0.409976477 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77505826 stress="565.56336 0.25227 16.89315 0.25227 -51.35724 -5.50348 16.89315 -5.50348 478.96652" pbc="T T T" +In 0.0 0.0 0.0 -0.519 0.026542 -10.853672 +In 2.925 2.92555 3.10131 -0.519 0.026542 -10.853672 +In 0.0 2.925 3.12999 -0.519 0.026542 -10.853672 +In 2.925 5.85055 0.3813 -0.519 0.026542 -10.853672 +P 1.4625 2.92528 4.57815 0.519 -0.026542 10.853672 +P 4.3875 5.85082 1.82946 0.519 -0.026542 10.853672 +P 1.4625 5.85027 1.85814 0.519 -0.026542 10.853672 +P 4.3875 8.77582 4.95945 0.519 -0.026542 10.853672 +8 +Lattice="5.85 5.8511 0.403825184 0.0 5.85 0.639115886 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57500616 stress="570.86493 0.64809 69.91764 0.64809 -49.21491 -8.97232 69.91764 -8.97232 481.39288" pbc="T T T" +In 0.0 0.0 0.0 -2.136893 0.039214 -10.943047 +In 2.925 2.92555 3.12691 -2.136893 0.039214 -10.943047 +In 0.0 2.925 3.24456 -2.136893 0.039214 -10.943047 +In 2.925 5.85055 0.52147 -2.136893 0.039214 -10.943047 +P 1.4625 2.92528 4.64824 2.136893 -0.039214 10.943047 +P 4.3875 5.85082 1.92515 2.136893 -0.039214 10.943047 +P 1.4625 5.85027 2.04279 2.136893 -0.039214 10.943047 +P 4.3875 8.77582 5.16971 2.136893 -0.039214 10.943047 +8 +Lattice="5.85 5.8511 0.335566845 0.0 5.85 0.592488947 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55015461 stress="572.80518 0.70491 76.20986 0.70491 -49.86045 -8.30013 76.20986 -8.30013 481.07309" pbc="T T T" +In 0.0 0.0 0.0 -2.333919 0.036661 -10.952872 +In 2.925 2.92555 3.09278 -2.333919 0.036661 -10.952872 +In 0.0 2.925 3.22124 -2.333919 0.036661 -10.952872 +In 2.925 5.85055 0.46403 -2.333919 0.036661 -10.952872 +P 1.4625 2.92528 4.61951 2.333919 -0.036661 10.952872 +P 4.3875 5.85082 1.8623 2.333919 -0.036661 10.952872 +P 1.4625 5.85027 1.99076 2.333919 -0.036661 10.952872 +P 4.3875 8.77582 5.08354 2.333919 -0.036661 10.952872 +8 +Lattice="5.85 5.8511 0.382119451 0.0 5.85 0.007353346 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37420108 stress="586.2457 0.13209 -110.37407 0.13209 -54.00342 -0.12452 -110.37407 -0.12452 479.10857" pbc="T T T" +In 0.0 0.0 0.0 3.412711 0.001148 -11.035612 +In 2.925 2.92555 3.11606 3.412711 0.001148 -11.035612 +In 0.0 2.925 2.92868 3.412711 0.001148 -11.035612 +In 2.925 5.85055 0.19474 3.412711 0.001148 -11.035612 +P 1.4625 2.92528 4.48487 -3.412711 -0.001148 11.035612 +P 4.3875 5.85082 1.75093 -3.412711 -0.001148 11.035612 +P 1.4625 5.85027 1.56354 -3.412711 -0.001148 11.035612 +P 4.3875 8.77582 4.6796 -3.412711 -0.001148 11.035612 +8 +Lattice="5.85 5.8511 0.206300253 0.0 5.85 0.359698976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7179035 stress="568.76117 0.41487 45.1634 0.41487 -51.89669 -4.93769 45.1634 -4.93769 478.84957" pbc="T T T" +In 0.0 0.0 0.0 -1.388918 0.024623 -10.878714 +In 2.925 2.92555 3.02815 -1.388918 0.024623 -10.878714 +In 0.0 2.925 3.10485 -1.388918 0.024623 -10.878714 +In 2.925 5.85055 0.283 -1.388918 0.024623 -10.878714 +P 1.4625 2.92528 4.529 1.388918 -0.024623 10.878714 +P 4.3875 5.85082 1.70715 1.388918 -0.024623 10.878714 +P 1.4625 5.85027 1.78385 1.388918 -0.024623 10.878714 +P 4.3875 8.77582 4.812 1.388918 -0.024623 10.878714 +8 +Lattice="5.85 5.8511 0.652783795 0.0 5.85 0.400224038 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58658856 stress="574.1778 -0.34764 -74.50104 -0.34764 -51.82477 -5.6287 -74.50104 -5.6287 479.53752" pbc="T T T" +In 0.0 0.0 0.0 2.29175 0.02731 -10.935892 +In 2.925 2.92555 3.25139 2.29175 0.02731 -10.935892 +In 0.0 2.925 3.12511 2.29175 0.02731 -10.935892 +In 2.925 5.85055 0.5265 2.29175 0.02731 -10.935892 +P 1.4625 2.92528 4.65075 -2.29175 -0.02731 10.935892 +P 4.3875 5.85082 2.05214 -2.29175 -0.02731 10.935892 +P 1.4625 5.85027 1.92586 -2.29175 -0.02731 10.935892 +P 4.3875 8.77582 5.17726 -2.29175 -0.02731 10.935892 +8 +Lattice="5.85 5.8511 0.378911672 0.0 5.85 0.424010442 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77718203 stress="565.28155 0.2306 13.28603 0.2306 -51.22746 -5.67569 13.28603 -5.67569 479.04944" pbc="T T T" +In 0.0 0.0 0.0 -0.408084 0.027056 -10.852802 +In 2.925 2.92555 3.11446 -0.408084 0.027056 -10.852802 +In 0.0 2.925 3.13701 -0.408084 0.027056 -10.852802 +In 2.925 5.85055 0.40146 -0.408084 0.027056 -10.852802 +P 1.4625 2.92528 4.58823 0.408084 -0.027056 10.852802 +P 4.3875 5.85082 1.85269 0.408084 -0.027056 10.852802 +P 1.4625 5.85027 1.87524 0.408084 -0.027056 10.852802 +P 4.3875 8.77582 4.98969 0.408084 -0.027056 10.852802 +8 +Lattice="5.85 5.8511 0.636126891 0.0 5.85 0.592827212 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75225185 stress="563.8421 0.0519 -12.84108 0.0519 -49.48859 -7.94044 -12.84108 -7.94044 480.39732" pbc="T T T" +In 0.0 0.0 0.0 0.391989 0.034221 -10.866631 +In 2.925 2.92555 3.24306 0.391989 0.034221 -10.866631 +In 0.0 2.925 3.22141 0.391989 0.034221 -10.866631 +In 2.925 5.85055 0.61448 0.391989 0.034221 -10.866631 +P 1.4625 2.92528 4.69474 -0.391989 -0.034221 10.866631 +P 4.3875 5.85082 2.0878 -0.391989 -0.034221 10.866631 +P 1.4625 5.85027 2.06615 -0.391989 -0.034221 10.866631 +P 4.3875 8.77582 5.30922 -0.391989 -0.034221 10.866631 +8 +Lattice="5.85 5.8511 0.280319087 0.0 5.85 0.354529618 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77487112 stress="566.27039 0.27198 21.83457 0.27198 -51.81672 -4.82817 21.83457 -4.82817 478.62606" pbc="T T T" +In 0.0 0.0 0.0 -0.671366 0.024306 -10.853663 +In 2.925 2.92555 3.06516 -0.671366 0.024306 -10.853663 +In 0.0 2.925 3.10226 -0.671366 0.024306 -10.853663 +In 2.925 5.85055 0.31742 -0.671366 0.024306 -10.853663 +P 1.4625 2.92528 4.54621 0.671366 -0.024306 10.853663 +P 4.3875 5.85082 1.76137 0.671366 -0.024306 10.853663 +P 1.4625 5.85027 1.79848 0.671366 -0.024306 10.853663 +P 4.3875 8.77582 4.86364 0.671366 -0.024306 10.853663 +8 +Lattice="5.85 5.8511 0.532720014 0.0 5.85 0.63826463 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71489311 stress="564.71716 0.35734 31.33445 0.35734 -48.97515 -8.67174 31.33445 -8.67174 480.91802" pbc="T T T" +In 0.0 0.0 0.0 -0.95644 0.036937 -10.883701 +In 2.925 2.92555 3.19136 -0.95644 0.036937 -10.883701 +In 0.0 2.925 3.24413 -0.95644 0.036937 -10.883701 +In 2.925 5.85055 0.58549 -0.95644 0.036937 -10.883701 +P 1.4625 2.92528 4.68025 0.95644 -0.036937 10.883701 +P 4.3875 5.85082 2.02161 0.95644 -0.036937 10.883701 +P 1.4625 5.85027 2.07438 0.95644 -0.036937 10.883701 +P 4.3875 8.77582 5.26574 0.95644 -0.036937 10.883701 +8 +Lattice="5.85 5.8511 0.677725732 0.0 5.85 0.536963395 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70510716 stress="566.8327 -0.15485 -41.65344 -0.15485 -50.23068 -7.2523 -41.65344 -7.2523 480.0908" pbc="T T T" +In 0.0 0.0 0.0 1.275267 0.032394 -10.885599 +In 2.925 2.92555 3.26386 1.275267 0.032394 -10.885599 +In 0.0 2.925 3.19348 1.275267 0.032394 -10.885599 +In 2.925 5.85055 0.60734 1.275267 0.032394 -10.885599 +P 1.4625 2.92528 4.69117 -1.275267 -0.032394 10.885599 +P 4.3875 5.85082 2.10504 -1.275267 -0.032394 10.885599 +P 1.4625 5.85027 2.03465 -1.275267 -0.032394 10.885599 +P 4.3875 8.77582 5.29852 -1.275267 -0.032394 10.885599 +8 +Lattice="5.85 5.8511 0.0345585 0.0 5.85 0.01228257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81319946 stress="566.65327 0.13711 -6.52736 0.13711 -52.96362 -0.18395 -6.52736 -0.18395 477.30116" pbc="T T T" +In 0.0 0.0 0.0 0.201316 0.001087 -10.838943 +In 2.925 2.92555 2.94228 0.201316 0.001087 -10.838943 +In 0.0 2.925 2.93114 0.201316 0.001087 -10.838943 +In 2.925 5.85055 0.02342 0.201316 0.001087 -10.838943 +P 1.4625 2.92528 4.39921 -0.201316 -0.001087 10.838943 +P 4.3875 5.85082 1.49149 -0.201316 -0.001087 10.838943 +P 1.4625 5.85027 1.48035 -0.201316 -0.001087 10.838943 +P 4.3875 8.77582 4.42263 -0.201316 -0.001087 10.838943 +8 +Lattice="5.85 5.8511 0.207112874 0.0 5.85 0.033119345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72005006 stress="570.75084 0.10621 -51.06192 0.10621 -53.19285 -0.50461 -51.06192 -0.50461 477.71065" pbc="T T T" +In 0.0 0.0 0.0 1.574862 0.003102 -10.881087 +In 2.925 2.92555 3.02856 1.574862 0.003102 -10.881087 +In 0.0 2.925 2.94156 1.574862 0.003102 -10.881087 +In 2.925 5.85055 0.12012 1.574862 0.003102 -10.881087 +P 1.4625 2.92528 4.44756 -1.574862 -0.003102 10.881087 +P 4.3875 5.85082 1.62611 -1.574862 -0.003102 10.881087 +P 1.4625 5.85027 1.53912 -1.574862 -0.003102 10.881087 +P 4.3875 8.77582 4.56767 -1.574862 -0.003102 10.881087 +8 +Lattice="5.85 5.8511 0.332599624 0.0 5.85 0.341575115 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79330401 stress="565.60374 0.15633 2.64182 0.15633 -51.86947 -4.66242 2.64182 -4.66242 478.4904" pbc="T T T" +In 0.0 0.0 0.0 -0.081212 0.023774 -10.845586 +In 2.925 2.92555 3.0913 -0.081212 0.023774 -10.845586 +In 0.0 2.925 3.09579 -0.081212 0.023774 -10.845586 +In 2.925 5.85055 0.33709 -0.081212 0.023774 -10.845586 +P 1.4625 2.92528 4.55604 0.081212 -0.023774 10.845586 +P 4.3875 5.85082 1.79734 0.081212 -0.023774 10.845586 +P 1.4625 5.85027 1.80183 0.081212 -0.023774 10.845586 +P 4.3875 8.77582 4.89313 0.081212 -0.023774 10.845586 +8 +Lattice="5.85 5.8511 0.470192569 0.0 5.85 0.170475135 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52778204 stress="578.98972 -0.14501 -88.19467 -0.14501 -53.39082 -2.60248 -88.19467 -2.60248 478.74269" pbc="T T T" +In 0.0 0.0 0.0 2.721909 0.014321 -10.965696 +In 2.925 2.92555 3.1601 2.721909 0.014321 -10.965696 +In 0.0 2.925 3.01024 2.721909 0.014321 -10.965696 +In 2.925 5.85055 0.32033 2.721909 0.014321 -10.965696 +P 1.4625 2.92528 4.54767 -2.721909 -0.014321 10.965696 +P 4.3875 5.85082 1.85776 -2.721909 -0.014321 10.965696 +P 1.4625 5.85027 1.7079 -2.721909 -0.014321 10.965696 +P 4.3875 8.77582 4.868 -2.721909 -0.014321 10.965696 +8 +Lattice="5.85 5.8511 0.374494321 0.0 5.85 0.163314998 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67017106 stress="572.62819 -0.05902 -62.04263 -0.05902 -53.09005 -2.44289 -62.04263 -2.44289 478.15838" pbc="T T T" +In 0.0 0.0 0.0 1.913104 0.013734 -10.902373 +In 2.925 2.92555 3.11225 1.913104 0.013734 -10.902373 +In 0.0 2.925 3.00666 1.913104 0.013734 -10.902373 +In 2.925 5.85055 0.2689 1.913104 0.013734 -10.902373 +P 1.4625 2.92528 4.52195 -1.913104 -0.013734 10.902373 +P 4.3875 5.85082 1.7842 -1.913104 -0.013734 10.902373 +P 1.4625 5.85027 1.67861 -1.913104 -0.013734 10.902373 +P 4.3875 8.77582 4.79086 -1.913104 -0.013734 10.902373 +8 +Lattice="5.85 5.8511 0.276762606 0.0 5.85 0.646943625 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31454982 stress="582.23061 1.00312 110.12913 1.00312 -49.55359 -9.60333 110.12913 -9.60333 482.34412" pbc="T T T" +In 0.0 0.0 0.0 -3.376209 0.043484 -11.053036 +In 2.925 2.92555 3.06338 -3.376209 0.043484 -11.053036 +In 0.0 2.925 3.24847 -3.376209 0.043484 -11.053036 +In 2.925 5.85055 0.46185 -3.376209 0.043484 -11.053036 +P 1.4625 2.92528 4.61843 3.376209 -0.043484 11.053036 +P 4.3875 5.85082 1.83181 3.376209 -0.043484 11.053036 +P 1.4625 5.85027 2.0169 3.376209 -0.043484 11.053036 +P 4.3875 8.77582 5.08028 3.376209 -0.043484 11.053036 +8 +Lattice="5.85 5.8511 0.579433129 0.0 5.85 0.157977665 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25209125 stress="591.49438 -0.22174 -124.28625 -0.22174 -54.03767 -2.49977 -124.28625 -2.49977 479.68414" pbc="T T T" +In 0.0 0.0 0.0 3.846004 0.013218 -11.087234 +In 2.925 2.92555 3.21472 3.846004 0.013218 -11.087234 +In 0.0 2.925 3.00399 3.846004 0.013218 -11.087234 +In 2.925 5.85055 0.36871 3.846004 0.013218 -11.087234 +P 1.4625 2.92528 4.57185 -3.846004 -0.013218 11.087234 +P 4.3875 5.85082 1.93657 -3.846004 -0.013218 11.087234 +P 1.4625 5.85027 1.72584 -3.846004 -0.013218 11.087234 +P 4.3875 8.77582 4.94056 -3.846004 -0.013218 11.087234 +8 +Lattice="5.85 5.8511 0.565257988 0.0 5.85 0.147038716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26131527 stress="591.11425 -0.19425 -123.31882 -0.19425 -54.05329 -2.33238 -123.31882 -2.33238 479.63165" pbc="T T T" +In 0.0 0.0 0.0 3.81587 0.012426 -11.083471 +In 2.925 2.92555 3.20763 3.81587 0.012426 -11.083471 +In 0.0 2.925 2.99852 3.81587 0.012426 -11.083471 +In 2.925 5.85055 0.35615 3.81587 0.012426 -11.083471 +P 1.4625 2.92528 4.56557 -3.81587 -0.012426 11.083471 +P 4.3875 5.85082 1.9232 -3.81587 -0.012426 11.083471 +P 1.4625 5.85027 1.71409 -3.81587 -0.012426 11.083471 +P 4.3875 8.77582 4.92172 -3.81587 -0.012426 11.083471 +8 +Lattice="5.85 5.8511 0.501270106 0.0 5.85 0.072286706 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23576264 stress="592.4452 -0.02639 -126.48677 -0.02639 -54.262 -1.16885 -126.48677 -1.16885 479.63023" pbc="T T T" +In 0.0 0.0 0.0 3.915931 0.006606 -11.095965 +In 2.925 2.92555 3.17564 3.915931 0.006606 -11.095965 +In 0.0 2.925 2.96114 3.915931 0.006606 -11.095965 +In 2.925 5.85055 0.28678 3.915931 0.006606 -11.095965 +P 1.4625 2.92528 4.53089 -3.915931 -0.006606 11.095965 +P 4.3875 5.85082 1.85652 -3.915931 -0.006606 11.095965 +P 1.4625 5.85027 1.64203 -3.915931 -0.006606 11.095965 +P 4.3875 8.77582 4.81767 -3.915931 -0.006606 11.095965 +8 +Lattice="5.85 5.8511 0.270031808 0.0 5.85 0.517236337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57834149 stress="572.81942 0.66876 73.12751 0.66876 -50.68542 -7.1492 73.12751 -7.1492 480.36949" pbc="T T T" +In 0.0 0.0 0.0 -2.244173 0.032119 -10.939761 +In 2.925 2.92555 3.06002 -2.244173 0.032119 -10.939761 +In 0.0 2.925 3.18362 -2.244173 0.032119 -10.939761 +In 2.925 5.85055 0.39363 -2.244173 0.032119 -10.939761 +P 1.4625 2.92528 4.58432 2.244173 -0.032119 10.939761 +P 4.3875 5.85082 1.79433 2.244173 -0.032119 10.939761 +P 1.4625 5.85027 1.91794 2.244173 -0.032119 10.939761 +P 4.3875 8.77582 4.97795 2.244173 -0.032119 10.939761 +8 +Lattice="5.85 5.8511 0.539953088 0.0 5.85 0.057009615 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08078438 stress="599.48152 -0.00539 -142.53642 -0.00539 -54.60637 -0.9413 -142.53642 -0.9413 480.12459" pbc="T T T" +In 0.0 0.0 0.0 4.420719 0.005276 -11.163799 +In 2.925 2.92555 3.19498 4.420719 0.005276 -11.163799 +In 0.0 2.925 2.9535 4.420719 0.005276 -11.163799 +In 2.925 5.85055 0.29848 4.420719 0.005276 -11.163799 +P 1.4625 2.92528 4.53674 -4.420719 -0.005276 11.163799 +P 4.3875 5.85082 1.88172 -4.420719 -0.005276 11.163799 +P 1.4625 5.85027 1.64025 -4.420719 -0.005276 11.163799 +P 4.3875 8.77582 4.83522 -4.420719 -0.005276 11.163799 +8 +Lattice="5.85 5.8511 0.553272341 0.0 5.85 0.095413678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.1541524 stress="596.10212 -0.09549 -135.08113 -0.09549 -54.40029 -1.54576 -135.08113 -1.54576 479.91691" pbc="T T T" +In 0.0 0.0 0.0 4.185585 0.008393 -11.131248 +In 2.925 2.92555 3.20164 4.185585 0.008393 -11.131248 +In 0.0 2.925 2.97271 4.185585 0.008393 -11.131248 +In 2.925 5.85055 0.32434 4.185585 0.008393 -11.131248 +P 1.4625 2.92528 4.54967 -4.185585 -0.008393 11.131248 +P 4.3875 5.85082 1.90131 -4.185585 -0.008393 11.131248 +P 1.4625 5.85027 1.67238 -4.185585 -0.008393 11.131248 +P 4.3875 8.77582 4.87401 -4.185585 -0.008393 11.131248 +8 +Lattice="5.85 5.8511 0.16745408 0.0 5.85 0.178610834 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80812943 stress="566.40119 0.15005 3.28042 0.15005 -52.71411 -2.58407 3.28042 -2.58407 477.64718" pbc="T T T" +In 0.0 0.0 0.0 -0.100806 0.014437 -10.84027 +In 2.925 2.92555 3.00873 -0.100806 0.014437 -10.84027 +In 0.0 2.925 3.01431 -0.100806 0.014437 -10.84027 +In 2.925 5.85055 0.17303 -0.100806 0.014437 -10.84027 +P 1.4625 2.92528 4.47402 0.100806 -0.014437 10.84027 +P 4.3875 5.85082 1.63274 0.100806 -0.014437 10.84027 +P 1.4625 5.85027 1.63832 0.100806 -0.014437 10.84027 +P 4.3875 8.77582 4.64705 0.100806 -0.014437 10.84027 +8 +Lattice="5.85 5.8511 0.316319771 0.0 5.85 0.621625814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45862654 stress="576.33483 0.82639 90.69797 0.82639 -49.65088 -8.92153 90.69797 -8.92153 481.63767" pbc="T T T" +In 0.0 0.0 0.0 -2.777786 0.039703 -10.992063 +In 2.925 2.92555 3.08316 -2.777786 0.039703 -10.992063 +In 0.0 2.925 3.23581 -2.777786 0.039703 -10.992063 +In 2.925 5.85055 0.46897 -2.777786 0.039703 -10.992063 +P 1.4625 2.92528 4.62199 2.777786 -0.039703 10.992063 +P 4.3875 5.85082 1.85515 2.777786 -0.039703 10.992063 +P 1.4625 5.85027 2.0078 2.777786 -0.039703 10.992063 +P 4.3875 8.77582 5.09096 2.777786 -0.039703 10.992063 +8 +Lattice="5.85 5.8511 0.167155493 0.0 5.85 0.005828772 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7335534 stress="570.16254 0.13538 -47.3366 0.13538 -53.16803 -0.08935 -47.3366 -0.08935 477.64054" pbc="T T T" +In 0.0 0.0 0.0 1.459866 0.000727 -10.875068 +In 2.925 2.92555 3.00858 1.459866 0.000727 -10.875068 +In 0.0 2.925 2.92791 1.459866 0.000727 -10.875068 +In 2.925 5.85055 0.08649 1.459866 0.000727 -10.875068 +P 1.4625 2.92528 4.43075 -1.459866 -0.000727 10.875068 +P 4.3875 5.85082 1.58932 -1.459866 -0.000727 10.875068 +P 1.4625 5.85027 1.50866 -1.459866 -0.000727 10.875068 +P 4.3875 8.77582 4.51724 -1.459866 -0.000727 10.875068 +8 +Lattice="5.85 5.8511 0.325529552 0.0 5.85 0.423010788 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7539424 stress="566.33008 0.33137 28.72548 0.33137 -51.28722 -5.68586 28.72548 -5.68586 479.11569" pbc="T T T" +In 0.0 0.0 0.0 -0.882311 0.027069 -10.862923 +In 2.925 2.92555 3.08776 -0.882311 0.027069 -10.862923 +In 0.0 2.925 3.13651 -0.882311 0.027069 -10.862923 +In 2.925 5.85055 0.37427 -0.882311 0.027069 -10.862923 +P 1.4625 2.92528 4.57464 0.882311 -0.027069 10.862923 +P 4.3875 5.85082 1.8124 0.882311 -0.027069 10.862923 +P 1.4625 5.85027 1.86114 0.882311 -0.027069 10.862923 +P 4.3875 8.77582 4.94891 0.882311 -0.027069 10.862923 +8 +Lattice="5.85 5.8511 0.504065362 0.0 5.85 0.207661535 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53130782 stress="578.62319 -0.19986 -87.24014 -0.19986 -53.23819 -3.13175 -87.24014 -3.13175 478.83811" pbc="T T T" +In 0.0 0.0 0.0 2.691669 0.016932 -10.963381 +In 2.925 2.92555 3.17703 2.691669 0.016932 -10.963381 +In 0.0 2.925 3.02883 2.691669 0.016932 -10.963381 +In 2.925 5.85055 0.35586 2.691669 0.016932 -10.963381 +P 1.4625 2.92528 4.56543 -2.691669 -0.016932 10.963381 +P 4.3875 5.85082 1.89246 -2.691669 -0.016932 10.963381 +P 1.4625 5.85027 1.74426 -2.691669 -0.016932 10.963381 +P 4.3875 8.77582 4.9213 -2.691669 -0.016932 10.963381 +8 +Lattice="5.85 5.8511 0.148950657 0.0 5.85 0.282647396 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7439547 stress="568.43939 0.34305 39.30557 0.34305 -52.37857 -3.96506 39.30557 -3.96506 478.34314" pbc="T T T" +In 0.0 0.0 0.0 -1.209868 0.020858 -10.867866 +In 2.925 2.92555 2.99948 -1.209868 0.020858 -10.867866 +In 0.0 2.925 3.06632 -1.209868 0.020858 -10.867866 +In 2.925 5.85055 0.2158 -1.209868 0.020858 -10.867866 +P 1.4625 2.92528 4.4954 1.209868 -0.020858 10.867866 +P 4.3875 5.85082 1.64487 1.209868 -0.020858 10.867866 +P 1.4625 5.85027 1.71172 1.209868 -0.020858 10.867866 +P 4.3875 8.77582 4.7112 1.209868 -0.020858 10.867866 +8 +Lattice="5.85 5.8511 0.55207889 0.0 5.85 0.562053623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76303401 stress="563.87293 0.16126 2.94433 0.16126 -49.83624 -7.48635 2.94433 -7.48635 480.10378" pbc="T T T" +In 0.0 0.0 0.0 -0.090385 0.032566 -10.861263 +In 2.925 2.92555 3.20104 -0.090385 0.032566 -10.861263 +In 0.0 2.925 3.20603 -0.090385 0.032566 -10.861263 +In 2.925 5.85055 0.55707 -0.090385 0.032566 -10.861263 +P 1.4625 2.92528 4.66603 0.090385 -0.032566 10.861263 +P 4.3875 5.85082 2.01707 0.090385 -0.032566 10.861263 +P 1.4625 5.85027 2.02206 0.090385 -0.032566 10.861263 +P 4.3875 8.77582 5.2231 0.090385 -0.032566 10.861263 +8 +Lattice="5.85 5.8511 0.003899426 0.0 5.85 0.341457001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4360942 stress="581.73357 0.7231 99.56519 0.7231 -52.61986 -4.92497 99.56519 -4.92497 479.72727" pbc="T T T" +In 0.0 0.0 0.0 -3.070612 0.023744 -11.002173 +In 2.925 2.92555 2.92695 -3.070612 0.023744 -11.002173 +In 0.0 2.925 3.09573 -3.070612 0.023744 -11.002173 +In 2.925 5.85055 0.17268 -3.070612 0.023744 -11.002173 +P 1.4625 2.92528 4.47384 3.070612 -0.023744 11.002173 +P 4.3875 5.85082 1.55079 3.070612 -0.023744 11.002173 +P 1.4625 5.85027 1.71957 3.070612 -0.023744 11.002173 +P 4.3875 8.77582 4.64652 3.070612 -0.023744 11.002173 +8 +Lattice="5.85 5.8511 0.193403139 0.0 5.85 0.268264238 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78367204 stress="566.80657 0.24937 21.99834 0.24937 -52.37055 -3.7617 21.99834 -3.7617 478.12777" pbc="T T T" +In 0.0 0.0 0.0 -0.676982 0.020095 -10.85034 +In 2.925 2.92555 3.0217 -0.676982 0.020095 -10.85034 +In 0.0 2.925 3.05913 -0.676982 0.020095 -10.85034 +In 2.925 5.85055 0.23083 -0.676982 0.020095 -10.85034 +P 1.4625 2.92528 4.50292 0.676982 -0.020095 10.85034 +P 4.3875 5.85082 1.67462 0.676982 -0.020095 10.85034 +P 1.4625 5.85027 1.71205 0.676982 -0.020095 10.85034 +P 4.3875 8.77582 4.73375 0.676982 -0.020095 10.85034 +8 +Lattice="5.85 5.8511 0.320323494 0.0 5.85 0.267133545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79244275 stress="566.43395 0.06098 -15.61691 0.06098 -52.35187 -3.75529 -15.61691 -3.75529 478.09693" pbc="T T T" +In 0.0 0.0 0.0 0.480833 0.0202 -10.846468 +In 2.925 2.92555 3.08516 0.480833 0.0202 -10.846468 +In 0.0 2.925 3.05857 0.480833 0.0202 -10.846468 +In 2.925 5.85055 0.29373 0.480833 0.0202 -10.846468 +P 1.4625 2.92528 4.53436 -0.480833 -0.0202 10.846468 +P 4.3875 5.85082 1.76953 -0.480833 -0.0202 10.846468 +P 1.4625 5.85027 1.74293 -0.480833 -0.0202 10.846468 +P 4.3875 8.77582 4.82809 -0.480833 -0.0202 10.846468 +8 +Lattice="5.85 5.8511 0.665976667 0.0 5.85 0.264620698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29577447 stress="588.8817 -0.42447 -118.40134 -0.42447 -53.44797 -4.03261 -118.40134 -4.03261 479.83515" pbc="T T T" +In 0.0 0.0 0.0 3.659629 0.020354 -11.065257 +In 2.925 2.92555 3.25799 3.659629 0.020354 -11.065257 +In 0.0 2.925 3.05731 3.659629 0.020354 -11.065257 +In 2.925 5.85055 0.4653 3.659629 0.020354 -11.065257 +P 1.4625 2.92528 4.62015 -3.659629 -0.020354 11.065257 +P 4.3875 5.85082 2.02814 -3.659629 -0.020354 11.065257 +P 1.4625 5.85027 1.82746 -3.659629 -0.020354 11.065257 +P 4.3875 8.77582 5.08545 -3.659629 -0.020354 11.065257 +8 +Lattice="5.85 5.8511 0.39927179 0.0 5.85 0.256862186 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73895195 stress="568.91031 -0.06058 -41.84579 -0.06058 -52.53584 -3.66813 -41.84579 -3.66813 478.23645" pbc="T T T" +In 0.0 0.0 0.0 1.288686 0.019799 -10.870419 +In 2.925 2.92555 3.12464 1.288686 0.019799 -10.870419 +In 0.0 2.925 3.05343 1.288686 0.019799 -10.870419 +In 2.925 5.85055 0.32807 1.288686 0.019799 -10.870419 +P 1.4625 2.92528 4.55153 -1.288686 -0.019799 10.870419 +P 4.3875 5.85082 1.82617 -1.288686 -0.019799 10.870419 +P 1.4625 5.85027 1.75496 -1.288686 -0.019799 10.870419 +P 4.3875 8.77582 4.8796 -1.288686 -0.019799 10.870419 +8 +Lattice="5.85 5.8511 0.390402924 0.0 5.85 0.54547631 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6904893 stress="567.35778 0.46613 45.88313 0.46613 -50.15992 -7.37445 45.88313 -7.37445 480.20856" pbc="T T T" +In 0.0 0.0 0.0 -1.405385 0.032511 -10.892042 +In 2.925 2.92555 3.1202 -1.405385 0.032511 -10.892042 +In 0.0 2.925 3.19774 -1.405385 0.032511 -10.892042 +In 2.925 5.85055 0.46794 -1.405385 0.032511 -10.892042 +P 1.4625 2.92528 4.62147 1.405385 -0.032511 10.892042 +P 4.3875 5.85082 1.89167 1.405385 -0.032511 10.892042 +P 1.4625 5.85027 1.96921 1.405385 -0.032511 10.892042 +P 4.3875 8.77582 5.08941 1.405385 -0.032511 10.892042 +8 +Lattice="5.85 5.8511 0.066312298 0.0 5.85 0.439982374 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34245514 stress="584.67897 0.91436 110.46195 0.91436 -51.93595 -6.3388 110.46195 -6.3388 480.59732" pbc="T T T" +In 0.0 0.0 0.0 -3.404863 0.02893 -11.04106 +In 2.925 2.92555 2.95816 -3.404863 0.02893 -11.04106 +In 0.0 2.925 3.14499 -3.404863 0.02893 -11.04106 +In 2.925 5.85055 0.25315 -3.404863 0.02893 -11.04106 +P 1.4625 2.92528 4.51407 3.404863 -0.02893 11.04106 +P 4.3875 5.85082 1.62223 3.404863 -0.02893 11.04106 +P 1.4625 5.85027 1.80906 3.404863 -0.02893 11.04106 +P 4.3875 8.77582 4.76722 3.404863 -0.02893 11.04106 +8 +Lattice="5.85 5.8511 0.079667286 0.0 5.85 0.091938074 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81259133 stress="566.56323 0.14496 3.60084 0.14496 -52.89802 -1.3627 3.60084 -1.3627 477.39268" pbc="T T T" +In 0.0 0.0 0.0 -0.110919 0.00781 -10.838883 +In 2.925 2.92555 2.96483 -0.110919 0.00781 -10.838883 +In 0.0 2.925 2.97097 -0.110919 0.00781 -10.838883 +In 2.925 5.85055 0.0858 -0.110919 0.00781 -10.838883 +P 1.4625 2.92528 4.4304 0.110919 -0.00781 10.838883 +P 4.3875 5.85082 1.54523 0.110919 -0.00781 10.838883 +P 1.4625 5.85027 1.55137 0.110919 -0.00781 10.838883 +P 4.3875 8.77582 4.5162 0.110919 -0.00781 10.838883 +8 +Lattice="5.85 5.8511 0.434929229 0.0 5.85 0.432935276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78237822 stress="564.92853 0.13876 -0.59203 0.13876 -51.13788 -5.78543 -0.59203 -5.78543 479.09044" pbc="T T T" +In 0.0 0.0 0.0 0.017969 0.027408 -10.850644 +In 2.925 2.92555 3.14246 0.017969 0.027408 -10.850644 +In 0.0 2.925 3.14147 0.017969 0.027408 -10.850644 +In 2.925 5.85055 0.43393 0.017969 0.027408 -10.850644 +P 1.4625 2.92528 4.60447 -0.017969 -0.027408 10.850644 +P 4.3875 5.85082 1.89693 -0.017969 -0.027408 10.850644 +P 1.4625 5.85027 1.89593 -0.017969 -0.027408 10.850644 +P 4.3875 8.77582 5.0384 -0.017969 -0.027408 10.850644 +8 +Lattice="5.85 5.8511 0.145816736 0.0 5.85 0.366731825 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63785271 stress="572.28683 0.541 65.09423 0.541 -52.00446 -5.09429 65.09423 -5.09429 479.17607" pbc="T T T" +In 0.0 0.0 0.0 -2.00291 0.024996 -10.913747 +In 2.925 2.92555 2.99791 -2.00291 0.024996 -10.913747 +In 0.0 2.925 3.10837 -2.00291 0.024996 -10.913747 +In 2.925 5.85055 0.25627 -2.00291 0.024996 -10.913747 +P 1.4625 2.92528 4.51564 2.00291 -0.024996 10.913747 +P 4.3875 5.85082 1.66355 2.00291 -0.024996 10.913747 +P 1.4625 5.85027 1.774 2.00291 -0.024996 10.913747 +P 4.3875 8.77582 4.77191 2.00291 -0.024996 10.913747 +8 +Lattice="5.85 5.8511 0.695874548 0.0 5.85 0.179435077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96935603 stress="604.28283 -0.3556 -152.56049 -0.3556 -54.54324 -2.88702 -152.56049 -2.88702 480.59092" pbc="T T T" +In 0.0 0.0 0.0 4.736385 0.014254 -11.209242 +In 2.925 2.92555 3.27294 4.736385 0.014254 -11.209242 +In 0.0 2.925 3.01472 4.736385 0.014254 -11.209242 +In 2.925 5.85055 0.43765 4.736385 0.014254 -11.209242 +P 1.4625 2.92528 4.60633 -4.736385 -0.014254 11.209242 +P 4.3875 5.85082 2.02926 -4.736385 -0.014254 11.209242 +P 1.4625 5.85027 1.77104 -4.736385 -0.014254 11.209242 +P 4.3875 8.77582 5.04398 -4.736385 -0.014254 11.209242 +8 +Lattice="5.85 5.8511 0.020660662 0.0 5.85 0.443970761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21701939 stress="590.3147 1.03436 125.22236 1.03436 -52.13655 -6.51801 125.22236 -6.51801 481.00901" pbc="T T T" +In 0.0 0.0 0.0 -3.865391 0.029376 -11.094814 +In 2.925 2.92555 2.93533 -3.865391 0.029376 -11.094814 +In 0.0 2.925 3.14699 -3.865391 0.029376 -11.094814 +In 2.925 5.85055 0.23232 -3.865391 0.029376 -11.094814 +P 1.4625 2.92528 4.50366 3.865391 -0.029376 11.094814 +P 4.3875 5.85082 1.58899 3.865391 -0.029376 11.094814 +P 1.4625 5.85027 1.80064 3.865391 -0.029376 11.094814 +P 4.3875 8.77582 4.73597 3.865391 -0.029376 11.094814 +8 +Lattice="5.85 5.8511 0.293856846 0.0 5.85 0.277336311 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79944176 stress="566.02119 0.11427 -4.84667 0.11427 -52.28007 -3.87375 -4.84667 -3.87375 478.11984" pbc="T T T" +In 0.0 0.0 0.0 0.149324 0.020668 -10.843242 +In 2.925 2.92555 3.07193 0.149324 0.020668 -10.843242 +In 0.0 2.925 3.06367 0.149324 0.020668 -10.843242 +In 2.925 5.85055 0.2856 0.149324 0.020668 -10.843242 +P 1.4625 2.92528 4.5303 -0.149324 -0.020668 10.843242 +P 4.3875 5.85082 1.75223 -0.149324 -0.020668 10.843242 +P 1.4625 5.85027 1.74397 -0.149324 -0.020668 10.843242 +P 4.3875 8.77582 4.81589 -0.149324 -0.020668 10.843242 +8 +Lattice="5.85 5.8511 0.134574561 0.0 5.85 0.679754985 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79759717 stress="604.55436 1.58161 162.5677 1.58161 -49.88695 -11.10072 162.5677 -11.10072 484.24915" pbc="T T T" +In 0.0 0.0 0.0 -5.015669 0.052633 -11.268268 +In 2.925 2.92555 2.99229 -5.015669 0.052633 -11.268268 +In 0.0 2.925 3.26488 -5.015669 0.052633 -11.268268 +In 2.925 5.85055 0.40716 -5.015669 0.052633 -11.268268 +P 1.4625 2.92528 4.59108 5.015669 -0.052633 11.268268 +P 4.3875 5.85082 1.73337 5.015669 -0.052633 11.268268 +P 1.4625 5.85027 2.00596 5.015669 -0.052633 11.268268 +P 4.3875 8.77582 4.99825 5.015669 -0.052633 11.268268 +8 +Lattice="5.85 5.8511 0.523165915 0.0 5.85 0.58002804 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75020027 stress="564.14959 0.25744 16.83481 0.25744 -49.64755 -7.75679 16.83481 -7.75679 480.29464" pbc="T T T" +In 0.0 0.0 0.0 -0.514969 0.033508 -10.867195 +In 2.925 2.92555 3.18658 -0.514969 0.033508 -10.867195 +In 0.0 2.925 3.21501 -0.514969 0.033508 -10.867195 +In 2.925 5.85055 0.5516 -0.514969 0.033508 -10.867195 +P 1.4625 2.92528 4.6633 0.514969 -0.033508 10.867195 +P 4.3875 5.85082 1.99988 0.514969 -0.033508 10.867195 +P 1.4625 5.85027 2.02831 0.514969 -0.033508 10.867195 +P 4.3875 8.77582 5.2149 0.514969 -0.033508 10.867195 +8 +Lattice="5.85 5.8511 0.689639821 0.0 5.85 0.665279931 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74299885 stress="563.00567 0.09101 -7.24998 0.09101 -48.55521 -9.02005 -7.24998 -9.02005 481.07189" pbc="T T T" +In 0.0 0.0 0.0 0.220557 0.038136 -10.872343 +In 2.925 2.92555 3.26982 0.220557 0.038136 -10.872343 +In 0.0 2.925 3.25764 0.220557 0.038136 -10.872343 +In 2.925 5.85055 0.67746 0.220557 0.038136 -10.872343 +P 1.4625 2.92528 4.72623 -0.220557 -0.038136 10.872343 +P 4.3875 5.85082 2.14605 -0.220557 -0.038136 10.872343 +P 1.4625 5.85027 2.13387 -0.220557 -0.038136 10.872343 +P 4.3875 8.77582 5.40369 -0.220557 -0.038136 10.872343 +8 +Lattice="5.85 5.8511 0.438370589 0.0 5.85 0.608695232 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66399993 stress="567.47479 0.49969 50.52395 0.49969 -49.45054 -8.33205 50.52395 -8.33205 480.82499" pbc="T T T" +In 0.0 0.0 0.0 -1.544564 0.036106 -10.904664 +In 2.925 2.92555 3.14419 -1.544564 0.036106 -10.904664 +In 0.0 2.925 3.22935 -1.544564 0.036106 -10.904664 +In 2.925 5.85055 0.52353 -1.544564 0.036106 -10.904664 +P 1.4625 2.92528 4.64927 1.544564 -0.036106 10.904664 +P 4.3875 5.85082 1.94345 1.544564 -0.036106 10.904664 +P 1.4625 5.85027 2.02861 1.544564 -0.036106 10.904664 +P 4.3875 8.77582 5.1728 1.544564 -0.036106 10.904664 +8 +Lattice="5.85 5.8511 0.051692673 0.0 5.85 0.036295632 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81376554 stress="566.60809 0.13524 -4.51064 0.13524 -52.95612 -0.54233 -4.51064 -0.54233 477.30723" pbc="T T T" +In 0.0 0.0 0.0 0.139145 0.003141 -10.838635 +In 2.925 2.92555 2.95085 0.139145 0.003141 -10.838635 +In 0.0 2.925 2.94315 0.139145 0.003141 -10.838635 +In 2.925 5.85055 0.04399 0.139145 0.003141 -10.838635 +P 1.4625 2.92528 4.4095 -0.139145 -0.003141 10.838635 +P 4.3875 5.85082 1.51034 -0.139145 -0.003141 10.838635 +P 1.4625 5.85027 1.50264 -0.139145 -0.003141 10.838635 +P 4.3875 8.77582 4.45349 -0.139145 -0.003141 10.838635 +8 +Lattice="5.85 5.8511 0.502966039 0.0 5.85 0.637431953 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69316334 stress="565.68763 0.41804 39.92783 0.41804 -49.02556 -8.70294 39.92783 -8.70294 480.98248" pbc="T T T" +In 0.0 0.0 0.0 -1.218937 0.037254 -10.89293 +In 2.925 2.92555 3.17648 -1.218937 0.037254 -10.89293 +In 0.0 2.925 3.24372 -1.218937 0.037254 -10.89293 +In 2.925 5.85055 0.5702 -1.218937 0.037254 -10.89293 +P 1.4625 2.92528 4.6726 1.218937 -0.037254 10.89293 +P 4.3875 5.85082 1.99908 1.218937 -0.037254 10.89293 +P 1.4625 5.85027 2.06632 1.218937 -0.037254 10.89293 +P 4.3875 8.77582 5.2428 1.218937 -0.037254 10.89293 +8 +Lattice="5.85 5.8511 0.096096977 0.0 5.85 0.684587025 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6399728 stress="611.53762 1.74252 175.55319 1.74252 -50.04815 -11.44765 175.55319 -11.44765 484.73561" pbc="T T T" +In 0.0 0.0 0.0 -5.428586 0.05482 -11.333171 +In 2.925 2.92555 2.97305 -5.428586 0.05482 -11.333171 +In 0.0 2.925 3.26729 -5.428586 0.05482 -11.333171 +In 2.925 5.85055 0.39034 -5.428586 0.05482 -11.333171 +P 1.4625 2.92528 4.58267 5.428586 -0.05482 11.333171 +P 4.3875 5.85082 1.70572 5.428586 -0.05482 11.333171 +P 1.4625 5.85027 1.99996 5.428586 -0.05482 11.333171 +P 4.3875 8.77582 4.97301 5.428586 -0.05482 11.333171 +8 +Lattice="5.85 5.8511 0.10913754 0.0 5.85 0.025857557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79301852 stress="567.5263 0.12586 -24.4123 0.12586 -53.01706 -0.3892 -24.4123 -0.3892 477.38761" pbc="T T T" +In 0.0 0.0 0.0 0.752917 0.00234 -10.848142 +In 2.925 2.92555 2.97957 0.752917 0.00234 -10.848142 +In 0.0 2.925 2.93793 0.752917 0.00234 -10.848142 +In 2.925 5.85055 0.0675 0.752917 0.00234 -10.848142 +P 1.4625 2.92528 4.42125 -0.752917 -0.00234 10.848142 +P 4.3875 5.85082 1.55082 -0.752917 -0.00234 10.848142 +P 1.4625 5.85027 1.50918 -0.752917 -0.00234 10.848142 +P 4.3875 8.77582 4.48875 -0.752917 -0.00234 10.848142 +8 +Lattice="5.85 5.8511 0.567801296 0.0 5.85 0.00780721 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82732118 stress="611.05854 0.12165 -165.49005 0.12165 -55.13627 -0.15499 -165.49005 -0.15499 480.88855" pbc="T T T" +In 0.0 0.0 0.0 5.149342 0.001429 -11.273521 +In 2.925 2.92555 3.2089 5.149342 0.001429 -11.273521 +In 0.0 2.925 2.9289 5.149342 0.001429 -11.273521 +In 2.925 5.85055 0.2878 5.149342 0.001429 -11.273521 +P 1.4625 2.92528 4.5314 -5.149342 -0.001429 11.273521 +P 4.3875 5.85082 1.8903 -5.149342 -0.001429 11.273521 +P 1.4625 5.85027 1.61031 -5.149342 -0.001429 11.273521 +P 4.3875 8.77582 4.81921 -5.149342 -0.001429 11.273521 +8 +Lattice="5.85 5.8511 0.205531287 0.0 5.85 0.190847277 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80699389 stress="566.37895 0.12165 -4.30063 0.12165 -52.67575 -2.74984 -4.30063 -2.74984 477.69693" pbc="T T T" +In 0.0 0.0 0.0 0.132627 0.015331 -10.840664 +In 2.925 2.92555 3.02777 0.132627 0.015331 -10.840664 +In 0.0 2.925 3.02042 0.132627 0.015331 -10.840664 +In 2.925 5.85055 0.19819 0.132627 0.015331 -10.840664 +P 1.4625 2.92528 4.48659 -0.132627 -0.015331 10.840664 +P 4.3875 5.85082 1.66436 -0.132627 -0.015331 10.840664 +P 1.4625 5.85027 1.65702 -0.132627 -0.015331 10.840664 +P 4.3875 8.77582 4.68478 -0.132627 -0.015331 10.840664 +8 +Lattice="5.85 5.8511 0.265544536 0.0 5.85 0.567654348 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47479948 stress="576.59517 0.8151 89.56442 0.8151 -50.30085 -8.04887 89.56442 -8.04887 481.11971" pbc="T T T" +In 0.0 0.0 0.0 -2.747623 0.035888 -10.98462 +In 2.925 2.92555 3.05777 -2.747623 0.035888 -10.98462 +In 0.0 2.925 3.20883 -2.747623 0.035888 -10.98462 +In 2.925 5.85055 0.4166 -2.747623 0.035888 -10.98462 +P 1.4625 2.92528 4.5958 2.747623 -0.035888 10.98462 +P 4.3875 5.85082 1.80357 2.747623 -0.035888 10.98462 +P 1.4625 5.85027 1.95463 2.747623 -0.035888 10.98462 +P 4.3875 8.77582 5.0124 2.747623 -0.035888 10.98462 +8 +Lattice="5.85 5.8511 0.442106613 0.0 5.85 0.372372178 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77478411 stress="566.06249 0.01432 -20.52536 0.01432 -51.67216 -5.06348 -20.52536 -5.06348 478.73471" pbc="T T T" +In 0.0 0.0 0.0 0.630787 0.025262 -10.853695 +In 2.925 2.92555 3.14605 0.630787 0.025262 -10.853695 +In 0.0 2.925 3.11119 0.630787 0.025262 -10.853695 +In 2.925 5.85055 0.40724 0.630787 0.025262 -10.853695 +P 1.4625 2.92528 4.59112 -0.630787 -0.025262 10.853695 +P 4.3875 5.85082 1.88717 -0.630787 -0.025262 10.853695 +P 1.4625 5.85027 1.85231 -0.630787 -0.025262 10.853695 +P 4.3875 8.77582 4.99836 -0.630787 -0.025262 10.853695 +8 +Lattice="5.85 5.8511 0.289831955 0.0 5.85 0.165032628 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76082939 stress="568.58071 0.01761 -36.62043 0.01761 -52.8679 -2.42509 -36.62043 -2.42509 477.79568" pbc="T T T" +In 0.0 0.0 0.0 1.128851 0.013691 -10.861694 +In 2.925 2.92555 3.06992 1.128851 0.013691 -10.861694 +In 0.0 2.925 3.00752 1.128851 0.013691 -10.861694 +In 2.925 5.85055 0.22743 1.128851 0.013691 -10.861694 +P 1.4625 2.92528 4.50122 -1.128851 -0.013691 10.861694 +P 4.3875 5.85082 1.72113 -1.128851 -0.013691 10.861694 +P 1.4625 5.85027 1.65873 -1.128851 -0.013691 10.861694 +P 4.3875 8.77582 4.72865 -1.128851 -0.013691 10.861694 +8 +Lattice="5.85 5.8511 0.303987226 0.0 5.85 0.481410948 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67696621 stress="568.94794 0.50558 52.39742 0.50558 -50.87481 -6.52362 52.39742 -6.52362 479.76979" pbc="T T T" +In 0.0 0.0 0.0 -1.607928 0.029734 -10.896892 +In 2.925 2.92555 3.07699 -1.607928 0.029734 -10.896892 +In 0.0 2.925 3.16571 -1.607928 0.029734 -10.896892 +In 2.925 5.85055 0.3927 -1.607928 0.029734 -10.896892 +P 1.4625 2.92528 4.58385 1.607928 -0.029734 10.896892 +P 4.3875 5.85082 1.81084 1.607928 -0.029734 10.896892 +P 1.4625 5.85027 1.89956 1.607928 -0.029734 10.896892 +P 4.3875 8.77582 4.97655 1.607928 -0.029734 10.896892 +8 +Lattice="5.85 5.8511 0.670664651 0.0 5.85 0.36408287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49616665 stress="578.73914 -0.41883 -90.43184 -0.41883 -52.31824 -5.24535 -90.43184 -5.24535 479.62931" pbc="T T T" +In 0.0 0.0 0.0 2.785974 0.025832 -10.975623 +In 2.925 2.92555 3.26033 2.785974 0.025832 -10.975623 +In 0.0 2.925 3.10704 2.785974 0.025832 -10.975623 +In 2.925 5.85055 0.51737 2.785974 0.025832 -10.975623 +P 1.4625 2.92528 4.64619 -2.785974 -0.025832 10.975623 +P 4.3875 5.85082 2.05652 -2.785974 -0.025832 10.975623 +P 1.4625 5.85027 1.90323 -2.785974 -0.025832 10.975623 +P 4.3875 8.77582 5.16356 -2.785974 -0.025832 10.975623 +8 +Lattice="5.85 5.8511 0.095550385 0.0 5.85 0.286497882 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68542851 stress="571.02828 0.43116 56.17143 0.43116 -52.48536 -4.04909 56.17143 -4.04909 478.57614" pbc="T T T" +In 0.0 0.0 0.0 -1.729653 0.021041 -10.893756 +In 2.925 2.92555 2.97278 -1.729653 0.021041 -10.893756 +In 0.0 2.925 3.06825 -1.729653 0.021041 -10.893756 +In 2.925 5.85055 0.19102 -1.729653 0.021041 -10.893756 +P 1.4625 2.92528 4.48301 1.729653 -0.021041 10.893756 +P 4.3875 5.85082 1.60579 1.729653 -0.021041 10.893756 +P 1.4625 5.85027 1.70126 1.729653 -0.021041 10.893756 +P 4.3875 8.77582 4.67404 1.729653 -0.021041 10.893756 +8 +Lattice="5.85 5.8511 0.556955106 0.0 5.85 0.417293089 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72335907 stress="567.77804 -0.13222 -41.17495 -0.13222 -51.39953 -5.6828 -41.17495 -5.6828 479.17589" pbc="T T T" +In 0.0 0.0 0.0 1.264467 0.027417 -10.876296 +In 2.925 2.92555 3.20348 1.264467 0.027417 -10.876296 +In 0.0 2.925 3.13365 1.264467 0.027417 -10.876296 +In 2.925 5.85055 0.48712 1.264467 0.027417 -10.876296 +P 1.4625 2.92528 4.63106 -1.264467 -0.027417 10.876296 +P 4.3875 5.85082 1.98454 -1.264467 -0.027417 10.876296 +P 1.4625 5.85027 1.91471 -1.264467 -0.027417 10.876296 +P 4.3875 8.77582 5.11819 -1.264467 -0.027417 10.876296 +8 +Lattice="5.85 5.8511 0.498855766 0.0 5.85 0.419694906 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76448698 stress="565.90757 -0.01231 -23.33156 -0.01231 -51.29221 -5.65415 -23.33156 -5.65415 479.06174" pbc="T T T" +In 0.0 0.0 0.0 0.71625 0.027159 -10.858352 +In 2.925 2.92555 3.17443 0.71625 0.027159 -10.858352 +In 0.0 2.925 3.13485 0.71625 0.027159 -10.858352 +In 2.925 5.85055 0.45928 0.71625 0.027159 -10.858352 +P 1.4625 2.92528 4.61714 -0.71625 -0.027159 10.858352 +P 4.3875 5.85082 1.94157 -0.71625 -0.027159 10.858352 +P 1.4625 5.85027 1.90199 -0.71625 -0.027159 10.858352 +P 4.3875 8.77582 5.07641 -0.71625 -0.027159 10.858352 +8 +Lattice="5.85 5.8511 0.50789428 0.0 5.85 0.347332899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71230841 stress="569.1705 -0.14173 -47.26521 -0.14173 -51.99641 -4.83208 -47.26521 -4.83208 478.8009" pbc="T T T" +In 0.0 0.0 0.0 1.453767 0.024563 -10.881262 +In 2.925 2.92555 3.17895 1.453767 0.024563 -10.881262 +In 0.0 2.925 3.09867 1.453767 0.024563 -10.881262 +In 2.925 5.85055 0.42761 1.453767 0.024563 -10.881262 +P 1.4625 2.92528 4.60131 -1.453767 -0.024563 10.881262 +P 4.3875 5.85082 1.93025 -1.453767 -0.024563 10.881262 +P 1.4625 5.85027 1.84997 -1.453767 -0.024563 10.881262 +P 4.3875 8.77582 5.02892 -1.453767 -0.024563 10.881262 +8 +Lattice="5.85 5.8511 0.521568818 0.0 5.85 0.165066827 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41091728 stress="584.28293 -0.18352 -105.01045 -0.18352 -53.66989 -2.56182 -105.01045 -2.56182 479.15775" pbc="T T T" +In 0.0 0.0 0.0 3.244172 0.013875 -11.017436 +In 2.925 2.92555 3.18578 3.244172 0.013875 -11.017436 +In 0.0 2.925 3.00753 3.244172 0.013875 -11.017436 +In 2.925 5.85055 0.34332 3.244172 0.013875 -11.017436 +P 1.4625 2.92528 4.55916 -3.244172 -0.013875 11.017436 +P 4.3875 5.85082 1.89494 -3.244172 -0.013875 11.017436 +P 1.4625 5.85027 1.71669 -3.244172 -0.013875 11.017436 +P 4.3875 8.77582 4.90248 -3.244172 -0.013875 11.017436 +8 +Lattice="5.85 5.8511 0.32946727 0.0 5.85 0.422266793 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75682973 stress="566.21492 0.32207 27.34468 0.32207 -51.28766 -5.67371 27.34468 -5.67371 479.10399" pbc="T T T" +In 0.0 0.0 0.0 -0.839904 0.027031 -10.861673 +In 2.925 2.92555 3.08973 -0.839904 0.027031 -10.861673 +In 0.0 2.925 3.13613 -0.839904 0.027031 -10.861673 +In 2.925 5.85055 0.37587 -0.839904 0.027031 -10.861673 +P 1.4625 2.92528 4.57543 0.839904 -0.027031 10.861673 +P 4.3875 5.85082 1.81517 0.839904 -0.027031 10.861673 +P 1.4625 5.85027 1.86157 0.839904 -0.027031 10.861673 +P 4.3875 8.77582 4.9513 0.839904 -0.027031 10.861673 +8 +Lattice="5.85 5.8511 0.048054615 0.0 5.85 0.556724418 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94657606 stress="600.49878 1.39747 151.0372 1.39747 -51.35011 -8.64074 151.0372 -8.64074 482.71688" pbc="T T T" +In 0.0 0.0 0.0 -4.667097 0.0394 -11.208176 +In 2.925 2.92555 2.94903 -4.667097 0.0394 -11.208176 +In 0.0 2.925 3.20336 -4.667097 0.0394 -11.208176 +In 2.925 5.85055 0.30239 -4.667097 0.0394 -11.208176 +P 1.4625 2.92528 4.53869 4.667097 -0.0394 11.208176 +P 4.3875 5.85082 1.63772 4.667097 -0.0394 11.208176 +P 1.4625 5.85027 1.89206 4.667097 -0.0394 11.208176 +P 4.3875 8.77582 4.84108 4.667097 -0.0394 11.208176 +8 +Lattice="5.85 5.8511 0.180868449 0.0 5.85 0.351336078 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70156293 stress="569.59623 0.44099 50.18857 0.44099 -51.99407 -4.84789 50.18857 -4.84789 478.86225" pbc="T T T" +In 0.0 0.0 0.0 -1.543859 0.02427 -10.885925 +In 2.925 2.92555 3.01543 -1.543859 0.02427 -10.885925 +In 0.0 2.925 3.10067 -1.543859 0.02427 -10.885925 +In 2.925 5.85055 0.2661 -1.543859 0.02427 -10.885925 +P 1.4625 2.92528 4.52055 1.543859 -0.02427 10.885925 +P 4.3875 5.85082 1.68599 1.543859 -0.02427 10.885925 +P 1.4625 5.85027 1.77122 1.543859 -0.02427 10.885925 +P 4.3875 8.77582 4.78665 1.543859 -0.02427 10.885925 +8 +Lattice="5.85 5.8511 0.448005939 0.0 5.85 0.154653236 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54065233 stress="578.48132 -0.11537 -86.30182 -0.11537 -53.41599 -2.3667 -86.30182 -2.3667 478.65063" pbc="T T T" +In 0.0 0.0 0.0 2.663507 0.013148 -10.960266 +In 2.925 2.92555 3.149 2.663507 0.013148 -10.960266 +In 0.0 2.925 3.00233 2.663507 0.013148 -10.960266 +In 2.925 5.85055 0.30133 2.663507 0.013148 -10.960266 +P 1.4625 2.92528 4.53816 -2.663507 -0.013148 10.960266 +P 4.3875 5.85082 1.83717 -2.663507 -0.013148 10.960266 +P 1.4625 5.85027 1.69049 -2.663507 -0.013148 10.960266 +P 4.3875 8.77582 4.83949 -2.663507 -0.013148 10.960266 +8 +Lattice="5.85 5.8511 0.634172847 0.0 5.85 0.055130437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75809166 stress="614.20936 -0.03013 -171.17527 -0.03013 -55.25055 -0.93364 -171.17527 -0.93364 481.08587" pbc="T T T" +In 0.0 0.0 0.0 5.331046 0.004968 -11.302845 +In 2.925 2.92555 3.24209 5.331046 0.004968 -11.302845 +In 0.0 2.925 2.95257 5.331046 0.004968 -11.302845 +In 2.925 5.85055 0.34465 5.331046 0.004968 -11.302845 +P 1.4625 2.92528 4.55983 -5.331046 -0.004968 11.302845 +P 4.3875 5.85082 1.95191 -5.331046 -0.004968 11.302845 +P 1.4625 5.85027 1.66239 -5.331046 -0.004968 11.302845 +P 4.3875 8.77582 4.90448 -5.331046 -0.004968 11.302845 +8 +Lattice="5.85 5.8511 0.555212473 0.0 5.85 0.227357839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46796327 stress="581.3525 -0.26525 -96.56642 -0.26525 -53.28539 -3.43653 -96.56642 -3.43653 479.13279" pbc="T T T" +In 0.0 0.0 0.0 2.98051 0.018199 -10.990892 +In 2.925 2.92555 3.20261 2.98051 0.018199 -10.990892 +In 0.0 2.925 3.03868 2.98051 0.018199 -10.990892 +In 2.925 5.85055 0.39129 2.98051 0.018199 -10.990892 +P 1.4625 2.92528 4.58314 -2.98051 -0.018199 10.990892 +P 4.3875 5.85082 1.93575 -2.98051 -0.018199 10.990892 +P 1.4625 5.85027 1.77182 -2.98051 -0.018199 10.990892 +P 4.3875 8.77582 4.97443 -2.98051 -0.018199 10.990892 +8 +Lattice="5.85 5.8511 0.541489779 0.0 5.85 0.256353763 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54770762 stress="577.52695 -0.2539 -83.95067 -0.2539 -52.95891 -3.79221 -83.95067 -3.79221 478.95352" pbc="T T T" +In 0.0 0.0 0.0 2.588607 0.020024 -10.955159 +In 2.925 2.92555 3.19574 2.588607 0.020024 -10.955159 +In 0.0 2.925 3.05318 2.588607 0.020024 -10.955159 +In 2.925 5.85055 0.39892 2.588607 0.020024 -10.955159 +P 1.4625 2.92528 4.58696 -2.588607 -0.020024 10.955159 +P 4.3875 5.85082 1.93271 -2.588607 -0.020024 10.955159 +P 1.4625 5.85027 1.79014 -2.588607 -0.020024 10.955159 +P 4.3875 8.77582 4.98588 -2.588607 -0.020024 10.955159 +8 +Lattice="5.85 5.8511 0.306332003 0.0 5.85 0.102154963 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68245573 stress="572.31014 0.01726 -59.95595 0.01726 -53.2062 -1.54749 -59.95595 -1.54749 477.96212" pbc="T T T" +In 0.0 0.0 0.0 1.849266 0.008982 -10.897563 +In 2.925 2.92555 3.07817 1.849266 0.008982 -10.897563 +In 0.0 2.925 2.97608 1.849266 0.008982 -10.897563 +In 2.925 5.85055 0.20424 1.849266 0.008982 -10.897563 +P 1.4625 2.92528 4.48962 -1.849266 -0.008982 10.897563 +P 4.3875 5.85082 1.71779 -1.849266 -0.008982 10.897563 +P 1.4625 5.85027 1.6157 -1.849266 -0.008982 10.897563 +P 4.3875 8.77582 4.69387 -1.849266 -0.008982 10.897563 +8 +Lattice="5.85 5.8511 0.47339355 0.0 5.85 0.298209211 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70232185 stress="570.16183 -0.13596 -51.5304 -0.13596 -52.36608 -4.22755 -51.5304 -4.22755 478.57376" pbc="T T T" +In 0.0 0.0 0.0 1.586342 0.022204 -10.886158 +In 2.925 2.92555 3.1617 1.586342 0.022204 -10.886158 +In 0.0 2.925 3.0741 1.586342 0.022204 -10.886158 +In 2.925 5.85055 0.3858 1.586342 0.022204 -10.886158 +P 1.4625 2.92528 4.5804 -1.586342 -0.022204 10.886158 +P 4.3875 5.85082 1.8921 -1.586342 -0.022204 10.886158 +P 1.4625 5.85027 1.80451 -1.586342 -0.022204 10.886158 +P 4.3875 8.77582 4.9662 -1.586342 -0.022204 10.886158 +8 +Lattice="5.85 5.8511 0.633416575 0.0 5.85 0.471990597 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6952961 stress="568.26503 -0.19161 -47.67117 -0.19161 -50.93422 -6.41055 -47.67117 -6.41055 479.63835" pbc="T T T" +In 0.0 0.0 0.0 1.462396 0.029734 -10.888865 +In 2.925 2.92555 3.24171 1.462396 0.029734 -10.888865 +In 0.0 2.925 3.161 1.462396 0.029734 -10.888865 +In 2.925 5.85055 0.5527 1.462396 0.029734 -10.888865 +P 1.4625 2.92528 4.66385 -1.462396 -0.029734 10.888865 +P 4.3875 5.85082 2.05556 -1.462396 -0.029734 10.888865 +P 1.4625 5.85027 1.97485 -1.462396 -0.029734 10.888865 +P 4.3875 8.77582 5.21656 -1.462396 -0.029734 10.888865 +8 +Lattice="5.85 5.8511 0.278406192 0.0 5.85 0.091581122 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70410237 stress="571.3734 0.03856 -54.84421 0.03856 -53.16977 -1.38571 -54.84421 -1.38571 477.85224" pbc="T T T" +In 0.0 0.0 0.0 1.691459 0.008099 -10.887898 +In 2.925 2.92555 3.0642 1.691459 0.008099 -10.887898 +In 0.0 2.925 2.97079 1.691459 0.008099 -10.887898 +In 2.925 5.85055 0.18499 1.691459 0.008099 -10.887898 +P 1.4625 2.92528 4.48 -1.691459 -0.008099 10.887898 +P 4.3875 5.85082 1.6942 -1.691459 -0.008099 10.887898 +P 1.4625 5.85027 1.60079 -1.691459 -0.008099 10.887898 +P 4.3875 8.77582 4.66499 -1.691459 -0.008099 10.887898 +8 +Lattice="5.85 5.8511 0.004190891 0.0 5.85 0.595857263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64876551 stress="613.18216 1.70184 176.02768 1.70184 -51.34848 -9.74311 176.02768 -9.74311 483.95819" pbc="T T T" +In 0.0 0.0 0.0 -5.45661 0.045529 -11.332184 +In 2.925 2.92555 2.9271 -5.45661 0.045529 -11.332184 +In 0.0 2.925 3.22293 -5.45661 0.045529 -11.332184 +In 2.925 5.85055 0.30002 -5.45661 0.045529 -11.332184 +P 1.4625 2.92528 4.53751 5.45661 -0.045529 11.332184 +P 4.3875 5.85082 1.61461 5.45661 -0.045529 11.332184 +P 1.4625 5.85027 1.91044 5.45661 -0.045529 11.332184 +P 4.3875 8.77582 4.83754 5.45661 -0.045529 11.332184 +8 +Lattice="5.85 5.8511 0.225497372 0.0 5.85 0.617164486 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26877384 stress="584.84341 1.06705 116.40346 1.06705 -50.03314 -9.18695 116.40346 -9.18695 482.23446" pbc="T T T" +In 0.0 0.0 0.0 -3.574562 0.04168 -11.072169 +In 2.925 2.92555 3.03775 -3.574562 0.04168 -11.072169 +In 0.0 2.925 3.23358 -3.574562 0.04168 -11.072169 +In 2.925 5.85055 0.42133 -3.574562 0.04168 -11.072169 +P 1.4625 2.92528 4.59817 3.574562 -0.04168 11.072169 +P 4.3875 5.85082 1.78591 3.574562 -0.04168 11.072169 +P 1.4625 5.85027 1.98175 3.574562 -0.04168 11.072169 +P 4.3875 8.77582 5.0195 3.574562 -0.04168 11.072169 +8 +Lattice="5.85 5.8511 0.150513642 0.0 5.85 0.476467716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44239522 stress="579.58847 0.83578 96.38872 0.83578 -51.37519 -6.74755 96.38872 -6.74755 480.52765" pbc="T T T" +In 0.0 0.0 0.0 -2.965306 0.030679 -10.997889 +In 2.925 2.92555 3.00026 -2.965306 0.030679 -10.997889 +In 0.0 2.925 3.16323 -2.965306 0.030679 -10.997889 +In 2.925 5.85055 0.31349 -2.965306 0.030679 -10.997889 +P 1.4625 2.92528 4.54425 2.965306 -0.030679 10.997889 +P 4.3875 5.85082 1.6945 2.965306 -0.030679 10.997889 +P 1.4625 5.85027 1.85748 2.965306 -0.030679 10.997889 +P 4.3875 8.77582 4.85774 2.965306 -0.030679 10.997889 +8 +Lattice="5.85 5.8511 0.359963511 0.0 5.85 0.039678503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49310999 stress="580.8868 0.072 -94.23337 0.072 -53.72427 -0.62497 -94.23337 -0.62497 478.66623" pbc="T T T" +In 0.0 0.0 0.0 2.910486 0.00385 -10.982813 +In 2.925 2.92555 3.10498 2.910486 0.00385 -10.982813 +In 0.0 2.925 2.94484 2.910486 0.00385 -10.982813 +In 2.925 5.85055 0.19982 2.910486 0.00385 -10.982813 +P 1.4625 2.92528 4.48741 -2.910486 -0.00385 10.982813 +P 4.3875 5.85082 1.74239 -2.910486 -0.00385 10.982813 +P 1.4625 5.85027 1.58225 -2.910486 -0.00385 10.982813 +P 4.3875 8.77582 4.68723 -2.910486 -0.00385 10.982813 +8 +Lattice="5.85 5.8511 0.020398142 0.0 5.85 0.589504962 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.73330976 stress="609.44239 1.62158 169.24055 1.62158 -51.27807 -9.51219 169.24055 -9.51219 483.63535" pbc="T T T" +In 0.0 0.0 0.0 -5.240996 0.044218 -11.296993 +In 2.925 2.92555 2.9352 -5.240996 0.044218 -11.296993 +In 0.0 2.925 3.21975 -5.240996 0.044218 -11.296993 +In 2.925 5.85055 0.30495 -5.240996 0.044218 -11.296993 +P 1.4625 2.92528 4.53998 5.240996 -0.044218 11.296993 +P 4.3875 5.85082 1.62517 5.240996 -0.044218 11.296993 +P 1.4625 5.85027 1.90973 5.240996 -0.044218 11.296993 +P 4.3875 8.77582 4.84493 5.240996 -0.044218 11.296993 +8 +Lattice="5.85 5.8511 0.457347025 0.0 5.85 0.30194545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72240731 stress="569.22153 -0.10714 -45.70318 -0.10714 -52.29874 -4.25651 -45.70318 -4.25651 478.51827" pbc="T T T" +In 0.0 0.0 0.0 1.406724 0.022344 -10.877237 +In 2.925 2.92555 3.15367 1.406724 0.022344 -10.877237 +In 0.0 2.925 3.07597 1.406724 0.022344 -10.877237 +In 2.925 5.85055 0.37965 1.406724 0.022344 -10.877237 +P 1.4625 2.92528 4.57732 -1.406724 -0.022344 10.877237 +P 4.3875 5.85082 1.881 -1.406724 -0.022344 10.877237 +P 1.4625 5.85027 1.8033 -1.406724 -0.022344 10.877237 +P 4.3875 8.77582 4.95697 -1.406724 -0.022344 10.877237 +8 +Lattice="5.85 5.8511 0.139355691 0.0 5.85 0.469192598 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.43545377 stress="580.01588 0.83969 97.52315 0.83969 -51.46417 -6.65278 97.52315 -6.65278 480.49672" pbc="T T T" +In 0.0 0.0 0.0 -3.000926 0.030307 -11.000877 +In 2.925 2.92555 2.99468 -3.000926 0.030307 -11.000877 +In 0.0 2.925 3.1596 -3.000926 0.030307 -11.000877 +In 2.925 5.85055 0.30427 -3.000926 0.030307 -11.000877 +P 1.4625 2.92528 4.53964 3.000926 -0.030307 11.000877 +P 4.3875 5.85082 1.68431 3.000926 -0.030307 11.000877 +P 1.4625 5.85027 1.84923 3.000926 -0.030307 11.000877 +P 4.3875 8.77582 4.84391 3.000926 -0.030307 11.000877 +8 +Lattice="5.85 5.8511 0.509059356 0.0 5.85 0.044671987 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13656392 stress="596.961 0.03264 -137.01115 0.03264 -54.5011 -0.73841 -137.01115 -0.73841 479.94003" pbc="T T T" +In 0.0 0.0 0.0 4.246624 0.004304 -11.139649 +In 2.925 2.92555 3.17953 4.246624 0.004304 -11.139649 +In 0.0 2.925 2.94734 4.246624 0.004304 -11.139649 +In 2.925 5.85055 0.27687 4.246624 0.004304 -11.139649 +P 1.4625 2.92528 4.52593 -4.246624 -0.004304 11.139649 +P 4.3875 5.85082 1.85546 -4.246624 -0.004304 11.139649 +P 1.4625 5.85027 1.62327 -4.246624 -0.004304 11.139649 +P 4.3875 8.77582 4.8028 -4.246624 -0.004304 11.139649 +8 +Lattice="5.85 5.8511 0.465972482 0.0 5.85 0.044154019 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25564709 stress="591.57632 0.0432 -124.3505 0.0432 -54.24767 -0.71998 -124.3505 -0.71998 479.54362" pbc="T T T" +In 0.0 0.0 0.0 3.849201 0.004259 -11.08759 +In 2.925 2.92555 3.15799 3.849201 0.004259 -11.08759 +In 0.0 2.925 2.94708 3.849201 0.004259 -11.08759 +In 2.925 5.85055 0.25506 3.849201 0.004259 -11.08759 +P 1.4625 2.92528 4.51503 -3.849201 -0.004259 11.08759 +P 4.3875 5.85082 1.82302 -3.849201 -0.004259 11.08759 +P 1.4625 5.85027 1.61211 -3.849201 -0.004259 11.08759 +P 4.3875 8.77582 4.77009 -3.849201 -0.004259 11.08759 +8 +Lattice="5.85 5.8511 0.146253639 0.0 5.85 0.680349343 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83556042 stress="602.84101 1.5415 159.25647 1.5415 -49.82164 -11.04812 159.25647 -11.04812 484.14396" pbc="T T T" +In 0.0 0.0 0.0 -4.910541 0.052257 -11.252549 +In 2.925 2.92555 2.99813 -4.910541 0.052257 -11.252549 +In 0.0 2.925 3.26517 -4.910541 0.052257 -11.252549 +In 2.925 5.85055 0.4133 -4.910541 0.052257 -11.252549 +P 1.4625 2.92528 4.59415 4.910541 -0.052257 11.252549 +P 4.3875 5.85082 1.74228 4.910541 -0.052257 11.252549 +P 1.4625 5.85027 2.00933 4.910541 -0.052257 11.252549 +P 4.3875 8.77582 5.00745 4.910541 -0.052257 11.252549 +8 +Lattice="5.85 5.8511 0.041405162 0.0 5.85 0.155089243 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76968583 stress="568.22648 0.24383 33.36582 0.24383 -52.87904 -2.27718 33.36582 -2.27718 477.72352" pbc="T T T" +In 0.0 0.0 0.0 -1.028213 0.012611 -10.857772 +In 2.925 2.92555 2.9457 -1.028213 0.012611 -10.857772 +In 0.0 2.925 3.00254 -1.028213 0.012611 -10.857772 +In 2.925 5.85055 0.09825 -1.028213 0.012611 -10.857772 +P 1.4625 2.92528 4.43662 1.028213 -0.012611 10.857772 +P 4.3875 5.85082 1.53233 1.028213 -0.012611 10.857772 +P 1.4625 5.85027 1.58917 1.028213 -0.012611 10.857772 +P 4.3875 8.77582 4.53487 1.028213 -0.012611 10.857772 +8 +Lattice="5.85 5.8511 0.29457564 0.0 5.85 0.307919678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79665676 stress="565.83049 0.16153 3.92637 0.16153 -52.09946 -4.24891 3.92637 -4.24891 478.28728" pbc="T T T" +In 0.0 0.0 0.0 -0.120697 0.022204 -10.844271 +In 2.925 2.92555 3.07229 -0.120697 0.022204 -10.844271 +In 0.0 2.925 3.07896 -0.120697 0.022204 -10.844271 +In 2.925 5.85055 0.30125 -0.120697 0.022204 -10.844271 +P 1.4625 2.92528 4.53812 0.120697 -0.022204 10.844271 +P 4.3875 5.85082 1.76041 0.120697 -0.022204 10.844271 +P 1.4625 5.85027 1.76708 0.120697 -0.022204 10.844271 +P 4.3875 8.77582 4.83937 0.120697 -0.022204 10.844271 +8 +Lattice="5.85 5.8511 0.634699217 0.0 5.85 0.240475257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31590836 stress="588.15212 -0.36854 -116.26029 -0.36854 -53.54363 -3.68523 -116.26029 -3.68523 479.68937" pbc="T T T" +In 0.0 0.0 0.0 3.593389 0.018913 -11.057167 +In 2.925 2.92555 3.24235 3.593389 0.018913 -11.057167 +In 0.0 2.925 3.04524 3.593389 0.018913 -11.057167 +In 2.925 5.85055 0.43759 3.593389 0.018913 -11.057167 +P 1.4625 2.92528 4.60629 -3.593389 -0.018913 11.057167 +P 4.3875 5.85082 1.99864 -3.593389 -0.018913 11.057167 +P 1.4625 5.85027 1.80153 -3.593389 -0.018913 11.057167 +P 4.3875 8.77582 5.04388 -3.593389 -0.018913 11.057167 +8 +Lattice="5.85 5.8511 0.482657829 0.0 5.85 0.428472483 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77376553 stress="565.37536 0.03598 -15.97483 0.03598 -51.19208 -5.74693 -15.97483 -5.74693 479.09132" pbc="T T T" +In 0.0 0.0 0.0 0.490193 0.027375 -10.854353 +In 2.925 2.92555 3.16633 0.490193 0.027375 -10.854353 +In 0.0 2.925 3.13924 0.490193 0.027375 -10.854353 +In 2.925 5.85055 0.45557 0.490193 0.027375 -10.854353 +P 1.4625 2.92528 4.61528 -0.490193 -0.027375 10.854353 +P 4.3875 5.85082 1.93161 -0.490193 -0.027375 10.854353 +P 1.4625 5.85027 1.90452 -0.490193 -0.027375 10.854353 +P 4.3875 8.77582 5.07085 -0.490193 -0.027375 10.854353 +8 +Lattice="5.85 5.8511 0.642421031 0.0 5.85 0.351431324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52700698 stress="577.49523 -0.37763 -85.79656 -0.37763 -52.35785 -5.05448 -85.79656 -5.05448 479.45952" pbc="T T T" +In 0.0 0.0 0.0 2.642859 0.025186 -10.962364 +In 2.925 2.92555 3.24621 2.642859 0.025186 -10.962364 +In 0.0 2.925 3.10072 2.642859 0.025186 -10.962364 +In 2.925 5.85055 0.49693 2.642859 0.025186 -10.962364 +P 1.4625 2.92528 4.63596 -2.642859 -0.025186 10.962364 +P 4.3875 5.85082 2.03217 -2.642859 -0.025186 10.962364 +P 1.4625 5.85027 1.88668 -2.642859 -0.025186 10.962364 +P 4.3875 8.77582 5.13289 -2.642859 -0.025186 10.962364 +8 +Lattice="5.85 5.8511 0.223812712 0.0 5.85 0.189243319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80405955 stress="566.5193 0.09957 -10.13512 0.09957 -52.68863 -2.73084 -10.13512 -2.73084 477.70214" pbc="T T T" +In 0.0 0.0 0.0 0.31239 0.015251 -10.84201 +In 2.925 2.92555 3.03691 0.31239 0.015251 -10.84201 +In 0.0 2.925 3.01962 0.31239 0.015251 -10.84201 +In 2.925 5.85055 0.20653 0.31239 0.015251 -10.84201 +P 1.4625 2.92528 4.49076 -0.31239 -0.015251 10.84201 +P 4.3875 5.85082 1.67767 -0.31239 -0.015251 10.84201 +P 1.4625 5.85027 1.66039 -0.31239 -0.015251 10.84201 +P 4.3875 8.77582 4.69729 -0.31239 -0.015251 10.84201 +8 +Lattice="5.85 5.8511 0.641033852 0.0 5.85 0.419467955 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63022467 stress="571.94336 -0.29727 -65.36691 -0.29727 -51.56399 -5.82573 -65.36691 -5.82573 479.50786" pbc="T T T" +In 0.0 0.0 0.0 2.009095 0.02798 -10.916808 +In 2.925 2.92555 3.24552 2.009095 0.02798 -10.916808 +In 0.0 2.925 3.13473 2.009095 0.02798 -10.916808 +In 2.925 5.85055 0.53025 2.009095 0.02798 -10.916808 +P 1.4625 2.92528 4.65263 -2.009095 -0.02798 10.916808 +P 4.3875 5.85082 2.04814 -2.009095 -0.02798 10.916808 +P 1.4625 5.85027 1.93736 -2.009095 -0.02798 10.916808 +P 4.3875 8.77582 5.18288 -2.009095 -0.02798 10.916808 +8 +Lattice="5.85 5.8511 0.32935867 0.0 5.85 0.047638925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56593522 stress="577.61488 0.06515 -82.8261 0.06515 -53.55141 -0.74155 -82.8261 -0.74155 478.37927" pbc="T T T" +In 0.0 0.0 0.0 2.556771 0.004476 -10.950316 +In 2.925 2.92555 3.08968 2.556771 0.004476 -10.950316 +In 0.0 2.925 2.94882 2.556771 0.004476 -10.950316 +In 2.925 5.85055 0.1885 2.556771 0.004476 -10.950316 +P 1.4625 2.92528 4.48175 -2.556771 -0.004476 10.950316 +P 4.3875 5.85082 1.72143 -2.556771 -0.004476 10.950316 +P 1.4625 5.85027 1.58057 -2.556771 -0.004476 10.950316 +P 4.3875 8.77582 4.67025 -2.556771 -0.004476 10.950316 +8 +Lattice="5.85 5.8511 0.545832118 0.0 5.85 0.586465873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7540651 stress="563.87449 0.22488 12.02944 0.22488 -49.56053 -7.84239 12.02944 -7.84239 480.33847" pbc="T T T" +In 0.0 0.0 0.0 -0.36801 0.033772 -10.865693 +In 2.925 2.92555 3.19792 -0.36801 0.033772 -10.865693 +In 0.0 2.925 3.21823 -0.36801 0.033772 -10.865693 +In 2.925 5.85055 0.56615 -0.36801 0.033772 -10.865693 +P 1.4625 2.92528 4.67057 0.36801 -0.033772 10.865693 +P 4.3875 5.85082 2.01849 0.36801 -0.033772 10.865693 +P 1.4625 5.85027 2.03881 0.36801 -0.033772 10.865693 +P 4.3875 8.77582 5.23672 0.36801 -0.033772 10.865693 +8 +Lattice="5.85 5.8511 0.307206549 0.0 5.85 0.533720795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60657675 stress="571.2895 0.62493 67.03001 0.62493 -50.44962 -7.34065 67.03001 -7.34065 480.4008" pbc="T T T" +In 0.0 0.0 0.0 -2.055487 0.032751 -10.927854 +In 2.925 2.92555 3.0786 -2.055487 0.032751 -10.927854 +In 0.0 2.925 3.19186 -2.055487 0.032751 -10.927854 +In 2.925 5.85055 0.42046 -2.055487 0.032751 -10.927854 +P 1.4625 2.92528 4.59773 2.055487 -0.032751 10.927854 +P 4.3875 5.85082 1.82634 2.055487 -0.032751 10.927854 +P 1.4625 5.85027 1.93959 2.055487 -0.032751 10.927854 +P 4.3875 8.77582 5.0182 2.055487 -0.032751 10.927854 +8 +Lattice="5.85 5.8511 0.311306249 0.0 5.85 0.323081349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79516598 stress="565.73275 0.15998 3.46512 0.15998 -51.99809 -4.43574 3.46512 -4.43574 478.37884" pbc="T T T" +In 0.0 0.0 0.0 -0.106525 0.022933 -10.844834 +In 2.925 2.92555 3.08065 -0.106525 0.022933 -10.844834 +In 0.0 2.925 3.08654 -0.106525 0.022933 -10.844834 +In 2.925 5.85055 0.31719 -0.106525 0.022933 -10.844834 +P 1.4625 2.92528 4.5461 0.106525 -0.022933 10.844834 +P 4.3875 5.85082 1.77675 0.106525 -0.022933 10.844834 +P 1.4625 5.85027 1.78264 0.106525 -0.022933 10.844834 +P 4.3875 8.77582 4.86329 0.106525 -0.022933 10.844834 +8 +Lattice="5.85 5.8511 0.407340899 0.0 5.85 0.008803397 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31625635 stress="588.85736 0.12886 -117.42847 0.12886 -54.12947 -0.15054 -117.42847 -0.15054 479.32036" pbc="T T T" +In 0.0 0.0 0.0 3.632887 0.001314 -11.061091 +In 2.925 2.92555 3.12867 3.632887 0.001314 -11.061091 +In 0.0 2.925 2.9294 3.632887 0.001314 -11.061091 +In 2.925 5.85055 0.20807 3.632887 0.001314 -11.061091 +P 1.4625 2.92528 4.49154 -3.632887 -0.001314 11.061091 +P 4.3875 5.85082 1.77021 -3.632887 -0.001314 11.061091 +P 1.4625 5.85027 1.57094 -3.632887 -0.001314 11.061091 +P 4.3875 8.77582 4.69961 -3.632887 -0.001314 11.061091 +8 +Lattice="5.85 5.8511 0.254672065 0.0 5.85 0.006519458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62218809 stress="575.12549 0.13375 -72.90989 0.13375 -53.4333 -0.10186 -72.90989 -0.10186 478.12852" pbc="T T T" +In 0.0 0.0 0.0 2.249921 0.000908 -10.925256 +In 2.925 2.92555 3.05234 2.249921 0.000908 -10.925256 +In 0.0 2.925 2.92826 2.249921 0.000908 -10.925256 +In 2.925 5.85055 0.1306 2.249921 0.000908 -10.925256 +P 1.4625 2.92528 4.4528 -2.249921 -0.000908 10.925256 +P 4.3875 5.85082 1.65513 -2.249921 -0.000908 10.925256 +P 1.4625 5.85027 1.53106 -2.249921 -0.000908 10.925256 +P 4.3875 8.77582 4.58339 -2.249921 -0.000908 10.925256 +8 +Lattice="5.85 5.8511 0.116095667 0.0 5.85 0.677258184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74190222 stress="607.10627 1.64081 167.33431 1.64081 -50.00853 -11.14541 167.33431 -11.14541 484.38843" pbc="T T T" +In 0.0 0.0 0.0 -5.167577 0.053013 -11.291357 +In 2.925 2.92555 2.98305 -5.167577 0.053013 -11.291357 +In 0.0 2.925 3.26363 -5.167577 0.053013 -11.291357 +In 2.925 5.85055 0.39668 -5.167577 0.053013 -11.291357 +P 1.4625 2.92528 4.58584 5.167577 -0.053013 11.291357 +P 4.3875 5.85082 1.71889 5.167577 -0.053013 11.291357 +P 1.4625 5.85027 1.99947 5.167577 -0.053013 11.291357 +P 4.3875 8.77582 4.98252 5.167577 -0.053013 11.291357 +8 +Lattice="5.85 5.8511 0.065879067 0.0 5.85 0.329133885 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5778669 stress="575.43996 0.58246 77.55689 0.58246 -52.41988 -4.66304 77.55689 -4.66304 479.18207" pbc="T T T" +In 0.0 0.0 0.0 -2.388927 0.023221 -10.940451 +In 2.925 2.92555 2.95794 -2.388927 0.023221 -10.940451 +In 0.0 2.925 3.08957 -2.388927 0.023221 -10.940451 +In 2.925 5.85055 0.19751 -2.388927 0.023221 -10.940451 +P 1.4625 2.92528 4.48625 2.388927 -0.023221 10.940451 +P 4.3875 5.85082 1.59419 2.388927 -0.023221 10.940451 +P 1.4625 5.85027 1.72582 2.388927 -0.023221 10.940451 +P 4.3875 8.77582 4.68376 2.388927 -0.023221 10.940451 +8 +Lattice="5.85 5.8511 0.462500404 0.0 5.85 0.528431287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75505313 stress="564.75574 0.27728 19.48343 0.27728 -50.22862 -7.0405 19.48343 -7.0405 479.86352" pbc="T T T" +In 0.0 0.0 0.0 -0.596948 0.031177 -10.863937 +In 2.925 2.92555 3.15625 -0.596948 0.031177 -10.863937 +In 0.0 2.925 3.18922 -0.596948 0.031177 -10.863937 +In 2.925 5.85055 0.49547 -0.596948 0.031177 -10.863937 +P 1.4625 2.92528 4.63523 0.596948 -0.031177 10.863937 +P 4.3875 5.85082 1.94148 0.596948 -0.031177 10.863937 +P 1.4625 5.85027 1.97445 0.596948 -0.031177 10.863937 +P 4.3875 8.77582 5.1307 0.596948 -0.031177 10.863937 +8 +Lattice="5.85 5.8511 0.620322054 0.0 5.85 0.235187327 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33870261 stress="587.15425 -0.34731 -113.55788 -0.34731 -53.52468 -3.60166 -113.55788 -3.60166 479.5961" pbc="T T T" +In 0.0 0.0 0.0 3.509142 0.018601 -11.047381 +In 2.925 2.92555 3.23516 3.509142 0.018601 -11.047381 +In 0.0 2.925 3.04259 3.509142 0.018601 -11.047381 +In 2.925 5.85055 0.42775 3.509142 0.018601 -11.047381 +P 1.4625 2.92528 4.60138 -3.509142 -0.018601 11.047381 +P 4.3875 5.85082 1.98654 -3.509142 -0.018601 11.047381 +P 1.4625 5.85027 1.79397 -3.509142 -0.018601 11.047381 +P 4.3875 8.77582 5.02913 -3.509142 -0.018601 11.047381 +8 +Lattice="5.85 5.8511 0.48932803 0.0 5.85 0.570193999 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74145732 stress="564.69718 0.30784 23.93581 0.30784 -49.77957 -7.63378 23.93581 -7.63378 480.24279" pbc="T T T" +In 0.0 0.0 0.0 -0.7324 0.033123 -10.870689 +In 2.925 2.92555 3.16966 -0.7324 0.033123 -10.870689 +In 0.0 2.925 3.2101 -0.7324 0.033123 -10.870689 +In 2.925 5.85055 0.52976 -0.7324 0.033123 -10.870689 +P 1.4625 2.92528 4.65238 0.7324 -0.033123 10.870689 +P 4.3875 5.85082 1.97204 0.7324 -0.033123 10.870689 +P 1.4625 5.85027 2.01248 0.7324 -0.033123 10.870689 +P 4.3875 8.77582 5.18214 0.7324 -0.033123 10.870689 +8 +Lattice="5.85 5.8511 0.027539086 0.0 5.85 0.235279638 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66922438 stress="572.20882 0.41041 61.08233 0.41041 -52.80291 -3.40193 61.08233 -3.40193 478.41148" pbc="T T T" +In 0.0 0.0 0.0 -1.882208 0.018006 -10.901702 +In 2.925 2.92555 2.93877 -1.882208 0.018006 -10.901702 +In 0.0 2.925 3.04264 -1.882208 0.018006 -10.901702 +In 2.925 5.85055 0.13141 -1.882208 0.018006 -10.901702 +P 1.4625 2.92528 4.4532 1.882208 -0.018006 10.901702 +P 4.3875 5.85082 1.54197 1.882208 -0.018006 10.901702 +P 1.4625 5.85027 1.64584 1.882208 -0.018006 10.901702 +P 4.3875 8.77582 4.58461 1.882208 -0.018006 10.901702 +8 +Lattice="5.85 5.8511 0.030724229 0.0 5.85 0.109006126 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79326129 stress="567.36555 0.19074 22.96124 0.19074 -52.9213 -1.61566 22.96124 -1.61566 477.50999" pbc="T T T" +In 0.0 0.0 0.0 -0.707681 0.009065 -10.847502 +In 2.925 2.92555 2.94036 -0.707681 0.009065 -10.847502 +In 0.0 2.925 2.9795 -0.707681 0.009065 -10.847502 +In 2.925 5.85055 0.06987 -0.707681 0.009065 -10.847502 +P 1.4625 2.92528 4.42243 0.707681 -0.009065 10.847502 +P 4.3875 5.85082 1.51279 0.707681 -0.009065 10.847502 +P 1.4625 5.85027 1.55194 0.707681 -0.009065 10.847502 +P 4.3875 8.77582 4.4923 0.707681 -0.009065 10.847502 +8 +Lattice="5.85 5.8511 0.59418988 0.0 5.85 0.14740328 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18331241 stress="594.6506 -0.21674 -131.81023 -0.21674 -54.21691 -2.35503 -131.81023 -2.35503 479.88657" pbc="T T T" +In 0.0 0.0 0.0 4.082167 0.012371 -11.117469 +In 2.925 2.92555 3.22209 4.082167 0.012371 -11.117469 +In 0.0 2.925 2.9987 4.082167 0.012371 -11.117469 +In 2.925 5.85055 0.3708 4.082167 0.012371 -11.117469 +P 1.4625 2.92528 4.5729 -4.082167 -0.012371 11.117469 +P 4.3875 5.85082 1.94499 -4.082167 -0.012371 11.117469 +P 1.4625 5.85027 1.7216 -4.082167 -0.012371 11.117469 +P 4.3875 8.77582 4.94369 -4.082167 -0.012371 11.117469 +8 +Lattice="5.85 5.8511 0.670096497 0.0 5.85 0.32519584 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42218258 stress="582.55239 -0.44073 -101.72691 -0.44073 -52.77615 -4.79046 -101.72691 -4.79046 479.67614" pbc="T T T" +In 0.0 0.0 0.0 3.138044 0.023899 -11.008601 +In 2.925 2.92555 3.26005 3.138044 0.023899 -11.008601 +In 0.0 2.925 3.0876 3.138044 0.023899 -11.008601 +In 2.925 5.85055 0.49765 3.138044 0.023899 -11.008601 +P 1.4625 2.92528 4.63632 -3.138044 -0.023899 11.008601 +P 4.3875 5.85082 2.04637 -3.138044 -0.023899 11.008601 +P 1.4625 5.85027 1.87392 -3.138044 -0.023899 11.008601 +P 4.3875 8.77582 5.13397 -3.138044 -0.023899 11.008601 +8 +Lattice="5.85 5.8511 0.676084871 0.0 5.85 0.058431968 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6117973 stress="620.93772 -0.0534 -182.69734 -0.0534 -55.52534 -0.99674 -182.69734 -0.99674 481.48284" pbc="T T T" +In 0.0 0.0 0.0 5.701462 0.005123 -11.365207 +In 2.925 2.92555 3.26304 5.701462 0.005123 -11.365207 +In 0.0 2.925 2.95422 5.701462 0.005123 -11.365207 +In 2.925 5.85055 0.36726 5.701462 0.005123 -11.365207 +P 1.4625 2.92528 4.57113 -5.701462 -0.005123 11.365207 +P 4.3875 5.85082 1.98417 -5.701462 -0.005123 11.365207 +P 1.4625 5.85027 1.67535 -5.701462 -0.005123 11.365207 +P 4.3875 8.77582 4.93839 -5.701462 -0.005123 11.365207 +8 +Lattice="5.85 5.8511 0.324945554 0.0 5.85 0.205809054 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76227085 stress="568.27399 -0.00177 -34.97181 -0.00177 -52.72111 -2.98087 -34.97181 -2.98087 477.93692" pbc="T T T" +In 0.0 0.0 0.0 1.077625 0.016552 -10.860603 +In 2.925 2.92555 3.08747 1.077625 0.016552 -10.860603 +In 0.0 2.925 3.0279 1.077625 0.016552 -10.860603 +In 2.925 5.85055 0.26538 1.077625 0.016552 -10.860603 +P 1.4625 2.92528 4.52019 -1.077625 -0.016552 10.860603 +P 4.3875 5.85082 1.75766 -1.077625 -0.016552 10.860603 +P 1.4625 5.85027 1.69809 -1.077625 -0.016552 10.860603 +P 4.3875 8.77582 4.78557 -1.077625 -0.016552 10.860603 +8 +Lattice="5.85 5.8511 0.454076912 0.0 5.85 0.562225807 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7265579 stress="565.48651 0.36549 32.00653 0.36549 -49.90071 -7.54804 32.00653 -7.54804 480.22643" pbc="T T T" +In 0.0 0.0 0.0 -0.979671 0.032916 -10.876898 +In 2.925 2.92555 3.15204 -0.979671 0.032916 -10.876898 +In 0.0 2.925 3.20611 -0.979671 0.032916 -10.876898 +In 2.925 5.85055 0.50815 -0.979671 0.032916 -10.876898 +P 1.4625 2.92528 4.64158 0.979671 -0.032916 10.876898 +P 4.3875 5.85082 1.94361 0.979671 -0.032916 10.876898 +P 1.4625 5.85027 1.99769 0.979671 -0.032916 10.876898 +P 4.3875 8.77582 5.14973 0.979671 -0.032916 10.876898 +8 +Lattice="5.85 5.8511 0.423789883 0.0 5.85 0.474775503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7685133 stress="564.95895 0.24603 15.03972 0.24603 -50.76427 -6.32092 15.03972 -6.32092 479.42223" pbc="T T T" +In 0.0 0.0 0.0 -0.461474 0.028941 -10.857164 +In 2.925 2.92555 3.13689 -0.461474 0.028941 -10.857164 +In 0.0 2.925 3.16239 -0.461474 0.028941 -10.857164 +In 2.925 5.85055 0.44928 -0.461474 0.028941 -10.857164 +P 1.4625 2.92528 4.61214 0.461474 -0.028941 10.857164 +P 4.3875 5.85082 1.89904 0.461474 -0.028941 10.857164 +P 1.4625 5.85027 1.92453 0.461474 -0.028941 10.857164 +P 4.3875 8.77582 5.06142 0.461474 -0.028941 10.857164 +8 +Lattice="5.85 5.8511 0.252616914 0.0 5.85 0.599988341 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37588222 stress="580.41167 0.93915 103.13987 0.93915 -50.07415 -8.72218 103.13987 -8.72218 481.72924" pbc="T T T" +In 0.0 0.0 0.0 -3.164625 0.039145 -11.026879 +In 2.925 2.92555 3.05131 -3.164625 0.039145 -11.026879 +In 0.0 2.925 3.22499 -3.164625 0.039145 -11.026879 +In 2.925 5.85055 0.4263 -3.164625 0.039145 -11.026879 +P 1.4625 2.92528 4.60065 3.164625 -0.039145 11.026879 +P 4.3875 5.85082 1.80196 3.164625 -0.039145 11.026879 +P 1.4625 5.85027 1.97565 3.164625 -0.039145 11.026879 +P 4.3875 8.77582 5.02695 3.164625 -0.039145 11.026879 +8 +Lattice="5.85 5.8511 0.124076057 0.0 5.85 0.262522357 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74186806 stress="568.72312 0.33788 40.69355 0.33788 -52.49946 -3.71229 40.69355 -3.71229 478.25245" pbc="T T T" +In 0.0 0.0 0.0 -1.252857 0.019715 -10.869013 +In 2.925 2.92555 2.98704 -1.252857 0.019715 -10.869013 +In 0.0 2.925 3.05626 -1.252857 0.019715 -10.869013 +In 2.925 5.85055 0.1933 -1.252857 0.019715 -10.869013 +P 1.4625 2.92528 4.48415 1.252857 -0.019715 10.869013 +P 4.3875 5.85082 1.62119 1.252857 -0.019715 10.869013 +P 1.4625 5.85027 1.69041 1.252857 -0.019715 10.869013 +P 4.3875 8.77582 4.67745 1.252857 -0.019715 10.869013 +8 +Lattice="5.85 5.8511 0.435563582 0.0 5.85 0.645485431 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60947674 stress="569.2307 0.58707 62.38507 0.58707 -49.06829 -9.00046 62.38507 -9.00046 481.33358" pbc="T T T" +In 0.0 0.0 0.0 -1.905504 0.03909 -10.928565 +In 2.925 2.92555 3.14278 -1.905504 0.03909 -10.928565 +In 0.0 2.925 3.24774 -1.905504 0.03909 -10.928565 +In 2.925 5.85055 0.54052 -1.905504 0.03909 -10.928565 +P 1.4625 2.92528 4.65776 1.905504 -0.03909 10.928565 +P 4.3875 5.85082 1.95054 1.905504 -0.03909 10.928565 +P 1.4625 5.85027 2.0555 1.905504 -0.03909 10.928565 +P 4.3875 8.77582 5.19829 1.905504 -0.03909 10.928565 +8 +Lattice="5.85 5.8511 0.510678613 0.0 5.85 0.139419273 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37862569 stress="585.84019 -0.14513 -109.37159 -0.14513 -53.82206 -2.18656 -109.37159 -2.18656 479.21929" pbc="T T T" +In 0.0 0.0 0.0 3.380392 0.011938 -11.032179 +In 2.925 2.92555 3.18034 3.380392 0.011938 -11.032179 +In 0.0 2.925 2.99471 3.380392 0.011938 -11.032179 +In 2.925 5.85055 0.32505 3.380392 0.011938 -11.032179 +P 1.4625 2.92528 4.55002 -3.380392 -0.011938 11.032179 +P 4.3875 5.85082 1.88036 -3.380392 -0.011938 11.032179 +P 1.4625 5.85027 1.69473 -3.380392 -0.011938 11.032179 +P 4.3875 8.77582 4.87507 -3.380392 -0.011938 11.032179 +8 +Lattice="5.85 5.8511 0.536360301 0.0 5.85 0.401336064 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72939625 stress="567.72207 -0.11775 -39.78843 -0.11775 -51.52576 -5.47813 -39.78843 -5.47813 479.06016" pbc="T T T" +In 0.0 0.0 0.0 1.22231 0.026749 -10.873615 +In 2.925 2.92555 3.19318 1.22231 0.026749 -10.873615 +In 0.0 2.925 3.12567 1.22231 0.026749 -10.873615 +In 2.925 5.85055 0.46885 1.22231 0.026749 -10.873615 +P 1.4625 2.92528 4.62192 -1.22231 -0.026749 10.873615 +P 4.3875 5.85082 1.9651 -1.22231 -0.026749 10.873615 +P 1.4625 5.85027 1.89759 -1.22231 -0.026749 10.873615 +P 4.3875 8.77582 5.09077 -1.22231 -0.026749 10.873615 +8 +Lattice="5.85 5.8511 0.492263318 0.0 5.85 0.433157149 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77139949 stress="565.41593 0.02576 -17.428 0.02576 -51.15596 -5.80835 -17.428 -5.80835 479.12764" pbc="T T T" +In 0.0 0.0 0.0 0.53474 0.027567 -10.855434 +In 2.925 2.92555 3.17113 0.53474 0.027567 -10.855434 +In 0.0 2.925 3.14158 0.53474 0.027567 -10.855434 +In 2.925 5.85055 0.46271 0.53474 0.027567 -10.855434 +P 1.4625 2.92528 4.61886 -0.53474 -0.027567 10.855434 +P 4.3875 5.85082 1.93999 -0.53474 -0.027567 10.855434 +P 1.4625 5.85027 1.91043 -0.53474 -0.027567 10.855434 +P 4.3875 8.77582 5.08157 -0.53474 -0.027567 10.855434 +8 +Lattice="5.85 5.8511 0.502723356 0.0 5.85 0.347001055 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71713735 stress="568.95548 -0.13294 -45.83824 -0.13294 -51.9903 -4.82261 -45.83824 -4.82261 478.78047" pbc="T T T" +In 0.0 0.0 0.0 1.409838 0.024529 -10.879145 +In 2.925 2.92555 3.17636 1.409838 0.024529 -10.879145 +In 0.0 2.925 3.0985 1.409838 0.024529 -10.879145 +In 2.925 5.85055 0.42486 1.409838 0.024529 -10.879145 +P 1.4625 2.92528 4.59993 -1.409838 -0.024529 10.879145 +P 4.3875 5.85082 1.92629 -1.409838 -0.024529 10.879145 +P 1.4625 5.85027 1.84843 -1.409838 -0.024529 10.879145 +P 4.3875 8.77582 5.02479 -1.409838 -0.024529 10.879145 +8 +Lattice="5.85 5.8511 0.120974282 0.0 5.85 0.332598946 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65442505 stress="571.93995 0.49925 62.31287 0.49925 -52.23585 -4.65034 62.31287 -4.65034 478.92461" pbc="T T T" +In 0.0 0.0 0.0 -1.918057 0.023399 -10.906828 +In 2.925 2.92555 2.98549 -1.918057 0.023399 -10.906828 +In 0.0 2.925 3.0913 -1.918057 0.023399 -10.906828 +In 2.925 5.85055 0.22679 -1.918057 0.023399 -10.906828 +P 1.4625 2.92528 4.50089 1.918057 -0.023399 10.906828 +P 4.3875 5.85082 1.63638 1.918057 -0.023399 10.906828 +P 1.4625 5.85027 1.74219 1.918057 -0.023399 10.906828 +P 4.3875 8.77582 4.72768 1.918057 -0.023399 10.906828 +8 +Lattice="5.85 5.8511 0.251375579 0.0 5.85 0.669781795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18875211 stress="587.34248 1.1468 124.62764 1.1468 -49.43642 -10.22849 124.62764 -10.22849 482.9566" pbc="T T T" +In 0.0 0.0 0.0 -3.824081 0.046978 -11.105746 +In 2.925 2.92555 3.05069 -3.824081 0.046978 -11.105746 +In 0.0 2.925 3.25989 -3.824081 0.046978 -11.105746 +In 2.925 5.85055 0.46058 -3.824081 0.046978 -11.105746 +P 1.4625 2.92528 4.61779 3.824081 -0.046978 11.105746 +P 4.3875 5.85082 1.81848 3.824081 -0.046978 11.105746 +P 1.4625 5.85027 2.02768 3.824081 -0.046978 11.105746 +P 4.3875 8.77582 5.07837 3.824081 -0.046978 11.105746 +8 +Lattice="5.85 5.8511 0.315754788 0.0 5.85 0.354320694 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78745411 stress="565.7114 0.20895 11.34675 0.20895 -51.7894 -4.81821 11.34675 -4.81821 478.58157" pbc="T T T" +In 0.0 0.0 0.0 -0.348848 0.024302 -10.848132 +In 2.925 2.92555 3.08288 -0.348848 0.024302 -10.848132 +In 0.0 2.925 3.10216 -0.348848 0.024302 -10.848132 +In 2.925 5.85055 0.33504 -0.348848 0.024302 -10.848132 +P 1.4625 2.92528 4.55502 0.348848 -0.024302 10.848132 +P 4.3875 5.85082 1.7879 0.348848 -0.024302 10.848132 +P 1.4625 5.85027 1.80718 0.348848 -0.024302 10.848132 +P 4.3875 8.77582 4.89006 0.348848 -0.024302 10.848132 +8 +Lattice="5.85 5.8511 0.449553241 0.0 5.85 0.16683026 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55912984 stress="577.5969 -0.12553 -83.16564 -0.12553 -53.33491 -2.53693 -83.16564 -2.53693 478.61144" pbc="T T T" +In 0.0 0.0 0.0 2.566169 0.014047 -10.951848 +In 2.925 2.92555 3.14978 2.566169 0.014047 -10.951848 +In 0.0 2.925 3.00842 2.566169 0.014047 -10.951848 +In 2.925 5.85055 0.30819 2.566169 0.014047 -10.951848 +P 1.4625 2.92528 4.5416 -2.566169 -0.014047 10.951848 +P 4.3875 5.85082 1.84137 -2.566169 -0.014047 10.951848 +P 1.4625 5.85027 1.70001 -2.566169 -0.014047 10.951848 +P 4.3875 8.77582 4.84979 -2.566169 -0.014047 10.951848 +8 +Lattice="5.85 5.8511 0.386427306 0.0 5.85 0.277651339 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76334394 stress="567.63372 -0.02365 -31.95958 -0.02365 -52.35821 -3.91413 -31.95958 -3.91413 478.25369" pbc="T T T" +In 0.0 0.0 0.0 0.983923 0.020907 -10.85933 +In 2.925 2.92555 3.11821 0.983923 0.020907 -10.85933 +In 0.0 2.925 3.06383 0.983923 0.020907 -10.85933 +In 2.925 5.85055 0.33204 0.983923 0.020907 -10.85933 +P 1.4625 2.92528 4.55352 -0.983923 -0.020907 10.85933 +P 4.3875 5.85082 1.82173 -0.983923 -0.020907 10.85933 +P 1.4625 5.85027 1.76735 -0.983923 -0.020907 10.85933 +P 4.3875 8.77582 4.88556 -0.983923 -0.020907 10.85933 +8 +Lattice="5.85 5.8511 0.388300291 0.0 5.85 0.520774915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71479286 stress="566.66655 0.41587 39.15464 0.41587 -50.38678 -6.99775 39.15464 -6.99775 479.93776" pbc="T T T" +In 0.0 0.0 0.0 -1.200073 0.031191 -10.881113 +In 2.925 2.92555 3.11915 -1.200073 0.031191 -10.881113 +In 0.0 2.925 3.18539 -1.200073 0.031191 -10.881113 +In 2.925 5.85055 0.45454 -1.200073 0.031191 -10.881113 +P 1.4625 2.92528 4.61477 1.200073 -0.031191 10.881113 +P 4.3875 5.85082 1.88392 1.200073 -0.031191 10.881113 +P 1.4625 5.85027 1.95016 1.200073 -0.031191 10.881113 +P 4.3875 8.77582 5.06931 1.200073 -0.031191 10.881113 +8 +Lattice="5.85 5.8511 0.008341524 0.0 5.85 0.522210276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93603642 stress="601.67958 1.37359 152.4489 1.37359 -51.78845 -8.05877 152.4489 -8.05877 482.44594" pbc="T T T" +In 0.0 0.0 0.0 -4.715444 0.036344 -11.213073 +In 2.925 2.92555 2.92917 -4.715444 0.036344 -11.213073 +In 0.0 2.925 3.18611 -4.715444 0.036344 -11.213073 +In 2.925 5.85055 0.26528 -4.715444 0.036344 -11.213073 +P 1.4625 2.92528 4.52014 4.715444 -0.036344 11.213073 +P 4.3875 5.85082 1.59931 4.715444 -0.036344 11.213073 +P 1.4625 5.85027 1.85624 4.715444 -0.036344 11.213073 +P 4.3875 8.77582 4.78541 4.715444 -0.036344 11.213073 +8 +Lattice="5.85 5.8511 0.439411252 0.0 5.85 0.641351861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6206866 stress="568.81055 0.56915 59.99883 0.56915 -49.10388 -8.91295 59.99883 -8.91295 481.25753" pbc="T T T" +In 0.0 0.0 0.0 -1.832709 0.038656 -10.923745 +In 2.925 2.92555 3.14471 -1.832709 0.038656 -10.923745 +In 0.0 2.925 3.24568 -1.832709 0.038656 -10.923745 +In 2.925 5.85055 0.54038 -1.832709 0.038656 -10.923745 +P 1.4625 2.92528 4.65769 1.832709 -0.038656 10.923745 +P 4.3875 5.85082 1.9524 1.832709 -0.038656 10.923745 +P 1.4625 5.85027 2.05337 1.832709 -0.038656 10.923745 +P 4.3875 8.77582 5.19807 1.832709 -0.038656 10.923745 +8 +Lattice="5.85 5.8511 0.156283744 0.0 5.85 0.662890553 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93081234 stress="598.9493 1.4436 150.93886 1.4436 -49.93838 -10.56584 150.93886 -10.56584 483.7051" pbc="T T T" +In 0.0 0.0 0.0 -4.650189 0.04953 -11.213354 +In 2.925 2.92555 3.00314 -4.650189 0.04953 -11.213354 +In 0.0 2.925 3.25645 -4.650189 0.04953 -11.213354 +In 2.925 5.85055 0.40959 -4.650189 0.04953 -11.213354 +P 1.4625 2.92528 4.59229 4.650189 -0.04953 11.213354 +P 4.3875 5.85082 1.74544 4.650189 -0.04953 11.213354 +P 1.4625 5.85027 1.99874 4.650189 -0.04953 11.213354 +P 4.3875 8.77582 5.00188 4.650189 -0.04953 11.213354 +8 +Lattice="5.85 5.8511 0.687184199 0.0 5.85 0.027976461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44432291 stress="628.68908 0.04176 -195.09852 0.04176 -55.86375 -0.50215 -195.09852 -0.50215 481.89992" pbc="T T T" +In 0.0 0.0 0.0 6.10332 0.002938 -11.436422 +In 2.925 2.92555 3.26859 6.10332 0.002938 -11.436422 +In 0.0 2.925 2.93899 6.10332 0.002938 -11.436422 +In 2.925 5.85055 0.35758 6.10332 0.002938 -11.436422 +P 1.4625 2.92528 4.56629 -6.10332 -0.002938 11.436422 +P 4.3875 5.85082 1.98488 -6.10332 -0.002938 11.436422 +P 1.4625 5.85027 1.65528 -6.10332 -0.002938 11.436422 +P 4.3875 8.77582 4.92387 -6.10332 -0.002938 11.436422 +8 +Lattice="5.85 5.8511 0.31937213 0.0 5.85 0.289455738 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79630926 stress="566.04252 0.09288 -8.78415 0.09288 -52.21334 -4.02773 -8.78415 -4.02773 478.19532" pbc="T T T" +In 0.0 0.0 0.0 0.270448 0.021334 -10.844525 +In 2.925 2.92555 3.08469 0.270448 0.021334 -10.844525 +In 0.0 2.925 3.06973 0.270448 0.021334 -10.844525 +In 2.925 5.85055 0.30441 0.270448 0.021334 -10.844525 +P 1.4625 2.92528 4.53971 -0.270448 -0.021334 10.844525 +P 4.3875 5.85082 1.77439 -0.270448 -0.021334 10.844525 +P 1.4625 5.85027 1.75943 -0.270448 -0.021334 10.844525 +P 4.3875 8.77582 4.84412 -0.270448 -0.021334 10.844525 +8 +Lattice="5.85 5.8511 0.190621811 0.0 5.85 0.697047624 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92317595 stress="598.57407 1.43935 151.07907 1.43935 -49.43836 -11.20219 151.07907 -11.20219 484.0207" pbc="T T T" +In 0.0 0.0 0.0 -4.649374 0.052764 -11.2159 +In 2.925 2.92555 3.02031 -4.649374 0.052764 -11.2159 +In 0.0 2.925 3.27352 -4.649374 0.052764 -11.2159 +In 2.925 5.85055 0.44383 -4.649374 0.052764 -11.2159 +P 1.4625 2.92528 4.60942 4.649374 -0.052764 11.2159 +P 4.3875 5.85082 1.77973 4.649374 -0.052764 11.2159 +P 1.4625 5.85027 2.03294 4.649374 -0.052764 11.2159 +P 4.3875 8.77582 5.05325 4.649374 -0.052764 11.2159 +8 +Lattice="5.85 5.8511 0.385126678 0.0 5.85 0.169913851 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66436098 stress="572.85884 -0.07013 -63.23485 -0.07013 -53.0815 -2.53873 -63.23485 -2.53873 478.20198" pbc="T T T" +In 0.0 0.0 0.0 1.949847 0.014226 -10.904878 +In 2.925 2.92555 3.11756 1.949847 0.014226 -10.904878 +In 0.0 2.925 3.00996 1.949847 0.014226 -10.904878 +In 2.925 5.85055 0.27752 1.949847 0.014226 -10.904878 +P 1.4625 2.92528 4.52626 -1.949847 -0.014226 10.904878 +P 4.3875 5.85082 1.79382 -1.949847 -0.014226 10.904878 +P 1.4625 5.85027 1.68622 -1.949847 -0.014226 10.904878 +P 4.3875 8.77582 4.80378 -1.949847 -0.014226 10.904878 +8 +Lattice="5.85 5.8511 0.055837893 0.0 5.85 0.653819294 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61169923 stress="613.49961 1.76834 178.2143 1.76834 -50.56058 -10.90137 178.2143 -10.90137 484.54896" pbc="T T T" +In 0.0 0.0 0.0 -5.518654 0.051995 -11.345816 +In 2.925 2.92555 2.95292 -5.518654 0.051995 -11.345816 +In 0.0 2.925 3.25191 -5.518654 0.051995 -11.345816 +In 2.925 5.85055 0.35483 -5.518654 0.051995 -11.345816 +P 1.4625 2.92528 4.56491 5.518654 -0.051995 11.345816 +P 4.3875 5.85082 1.66783 5.518654 -0.051995 11.345816 +P 1.4625 5.85027 1.96682 5.518654 -0.051995 11.345816 +P 4.3875 8.77582 4.91974 5.518654 -0.051995 11.345816 +8 +Lattice="5.85 5.8511 0.060957102 0.0 5.85 0.046776292 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81370198 stress="566.59767 0.13439 -4.15371 0.13439 -52.95146 -0.69844 -4.15371 -0.69844 477.3146" pbc="T T T" +In 0.0 0.0 0.0 0.128153 0.004027 -10.838637 +In 2.925 2.92555 2.95548 0.128153 0.004027 -10.838637 +In 0.0 2.925 2.94839 0.128153 0.004027 -10.838637 +In 2.925 5.85055 0.05387 0.128153 0.004027 -10.838637 +P 1.4625 2.92528 4.41443 -0.128153 -0.004027 10.838637 +P 4.3875 5.85082 1.51991 -0.128153 -0.004027 10.838637 +P 1.4625 5.85027 1.51282 -0.128153 -0.004027 10.838637 +P 4.3875 8.77582 4.4683 -0.128153 -0.004027 10.838637 +8 +Lattice="5.85 5.8511 0.699135906 0.0 5.85 0.698822082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73813685 stress="562.61751 0.13843 -0.1003 0.13843 -48.08198 -9.54128 -0.1003 -9.54128 481.39724" pbc="T T T" +In 0.0 0.0 0.0 0.002742 0.040059 -10.875169 +In 2.925 2.92555 3.27457 0.002742 0.040059 -10.875169 +In 0.0 2.925 3.27441 0.002742 0.040059 -10.875169 +In 2.925 5.85055 0.69898 0.002742 0.040059 -10.875169 +P 1.4625 2.92528 4.73699 -0.002742 -0.040059 10.875169 +P 4.3875 5.85082 2.16156 -0.002742 -0.040059 10.875169 +P 1.4625 5.85027 2.1614 -0.002742 -0.040059 10.875169 +P 4.3875 8.77582 5.43597 -0.002742 -0.040059 10.875169 +8 +Lattice="5.85 5.8511 0.186330109 0.0 5.85 0.535625059 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.38322679 stress="581.2621 0.92807 103.48729 0.92807 -50.83693 -7.69762 103.48729 -7.69762 481.16975" pbc="T T T" +In 0.0 0.0 0.0 -3.181246 0.034581 -11.023343 +In 2.925 2.92555 3.01817 -3.181246 0.034581 -11.023343 +In 0.0 2.925 3.19281 -3.181246 0.034581 -11.023343 +In 2.925 5.85055 0.36098 -3.181246 0.034581 -11.023343 +P 1.4625 2.92528 4.56799 3.181246 -0.034581 11.023343 +P 4.3875 5.85082 1.73615 3.181246 -0.034581 11.023343 +P 1.4625 5.85027 1.9108 3.181246 -0.034581 11.023343 +P 4.3875 8.77582 4.92897 3.181246 -0.034581 11.023343 +8 +Lattice="5.85 5.8511 0.200484491 0.0 5.85 0.166877165 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80577552 stress="566.573 0.10457 -9.8511 0.10457 -52.75628 -2.42704 -9.8511 -2.42704 477.61716" pbc="T T T" +In 0.0 0.0 0.0 0.303684 0.013658 -10.841434 +In 2.925 2.92555 3.02524 0.303684 0.013658 -10.841434 +In 0.0 2.925 3.00844 0.303684 0.013658 -10.841434 +In 2.925 5.85055 0.18368 0.303684 0.013658 -10.841434 +P 1.4625 2.92528 4.47934 -0.303684 -0.013658 10.841434 +P 4.3875 5.85082 1.65458 -0.303684 -0.013658 10.841434 +P 1.4625 5.85027 1.63778 -0.303684 -0.013658 10.841434 +P 4.3875 8.77582 4.66302 -0.303684 -0.013658 10.841434 +8 +Lattice="5.85 5.8511 0.324776927 0.0 5.85 0.621621548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47475705 stress="575.62089 0.80426 88.17929 0.80426 -49.62265 -8.89148 88.17929 -8.89148 481.5836" pbc="T T T" +In 0.0 0.0 0.0 -2.700094 0.039495 -10.985242 +In 2.925 2.92555 3.08739 -2.700094 0.039495 -10.985242 +In 0.0 2.925 3.23581 -2.700094 0.039495 -10.985242 +In 2.925 5.85055 0.4732 -2.700094 0.039495 -10.985242 +P 1.4625 2.92528 4.6241 2.700094 -0.039495 10.985242 +P 4.3875 5.85082 1.86149 2.700094 -0.039495 10.985242 +P 1.4625 5.85027 2.00991 2.700094 -0.039495 10.985242 +P 4.3875 8.77582 5.0973 2.700094 -0.039495 10.985242 +8 +Lattice="5.85 5.8511 0.544127819 0.0 5.85 0.386473961 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71052377 stress="568.76411 -0.15578 -46.44871 -0.15578 -51.69093 -5.31831 -46.44871 -5.31831 479.02998" pbc="T T T" +In 0.0 0.0 0.0 1.42758 0.026256 -10.881878 +In 2.925 2.92555 3.19706 1.42758 0.026256 -10.881878 +In 0.0 2.925 3.11824 1.42758 0.026256 -10.881878 +In 2.925 5.85055 0.4653 1.42758 0.026256 -10.881878 +P 1.4625 2.92528 4.62015 -1.42758 -0.026256 10.881878 +P 4.3875 5.85082 1.96721 -1.42758 -0.026256 10.881878 +P 1.4625 5.85027 1.88839 -1.42758 -0.026256 10.881878 +P 4.3875 8.77582 5.08545 -1.42758 -0.026256 10.881878 +8 +Lattice="5.85 5.8511 0.036764364 0.0 5.85 0.696908933 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35153546 stress="624.40061 2.01163 197.0906 2.01163 -50.30979 -12.12889 197.0906 -12.12889 485.6081" pbc="T T T" +In 0.0 0.0 0.0 -6.119144 0.059051 -11.450876 +In 2.925 2.92555 2.94338 -6.119144 0.059051 -11.450876 +In 0.0 2.925 3.27345 -6.119144 0.059051 -11.450876 +In 2.925 5.85055 0.36684 -6.119144 0.059051 -11.450876 +P 1.4625 2.92528 4.57092 6.119144 -0.059051 11.450876 +P 4.3875 5.85082 1.6643 6.119144 -0.059051 11.450876 +P 1.4625 5.85027 1.99437 6.119144 -0.059051 11.450876 +P 4.3875 8.77582 4.93775 6.119144 -0.059051 11.450876 +8 +Lattice="5.85 5.8511 0.69418689 0.0 5.85 0.104266032 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71632772 stress="616.07893 -0.18931 -174.43206 -0.18931 -55.25387 -1.73821 -174.43206 -1.73821 481.22137" pbc="T T T" +In 0.0 0.0 0.0 5.435191 0.008513 -11.319774 +In 2.925 2.92555 3.27209 5.435191 0.008513 -11.319774 +In 0.0 2.925 2.97713 5.435191 0.008513 -11.319774 +In 2.925 5.85055 0.39923 5.435191 0.008513 -11.319774 +P 1.4625 2.92528 4.58711 -5.435191 -0.008513 11.319774 +P 4.3875 5.85082 2.00921 -5.435191 -0.008513 11.319774 +P 1.4625 5.85027 1.71425 -5.435191 -0.008513 11.319774 +P 4.3875 8.77582 4.98634 -5.435191 -0.008513 11.319774 +8 +Lattice="5.85 5.8511 0.544474818 0.0 5.85 0.371878543 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69683378 stress="569.56495 -0.1763 -50.84059 -0.1763 -51.83769 -5.15199 -50.84059 -5.15199 478.99332" pbc="T T T" +In 0.0 0.0 0.0 1.56321 0.025697 -10.88792 +In 2.925 2.92555 3.19724 1.56321 0.025697 -10.88792 +In 0.0 2.925 3.11094 1.56321 0.025697 -10.88792 +In 2.925 5.85055 0.45818 1.56321 0.025697 -10.88792 +P 1.4625 2.92528 4.61659 -1.56321 -0.025697 10.88792 +P 4.3875 5.85082 1.96383 -1.56321 -0.025697 10.88792 +P 1.4625 5.85027 1.87753 -1.56321 -0.025697 10.88792 +P 4.3875 8.77582 5.07477 -1.56321 -0.025697 10.88792 +8 +Lattice="5.85 5.8511 0.13104601 0.0 5.85 0.466795323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42340297 stress="580.59754 0.85165 99.27167 0.85165 -51.51184 -6.63244 99.27167 -6.63244 480.51937" pbc="T T T" +In 0.0 0.0 0.0 -3.05532 0.030218 -11.00606 +In 2.925 2.92555 2.99052 -3.05532 0.030218 -11.00606 +In 0.0 2.925 3.1584 -3.05532 0.030218 -11.00606 +In 2.925 5.85055 0.29892 -3.05532 0.030218 -11.00606 +P 1.4625 2.92528 4.53696 3.05532 -0.030218 11.00606 +P 4.3875 5.85082 1.67748 3.05532 -0.030218 11.00606 +P 1.4625 5.85027 1.84536 3.05532 -0.030218 11.00606 +P 4.3875 8.77582 4.83588 3.05532 -0.030218 11.00606 +8 +Lattice="5.85 5.8511 0.356765645 0.0 5.85 0.104274296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61323076 stress="575.39376 -0.01215 -74.20544 -0.01215 -53.36784 -1.59572 -74.20544 -1.59572 478.25464" pbc="T T T" +In 0.0 0.0 0.0 2.289615 0.009209 -10.928618 +In 2.925 2.92555 3.10338 2.289615 0.009209 -10.928618 +In 0.0 2.925 2.97714 2.289615 0.009209 -10.928618 +In 2.925 5.85055 0.23052 2.289615 0.009209 -10.928618 +P 1.4625 2.92528 4.50276 -2.289615 -0.009209 10.928618 +P 4.3875 5.85082 1.75614 -2.289615 -0.009209 10.928618 +P 1.4625 5.85027 1.6299 -2.289615 -0.009209 10.928618 +P 4.3875 8.77582 4.73328 -2.289615 -0.009209 10.928618 +8 +Lattice="5.85 5.8511 0.232501504 0.0 5.85 0.054800305 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71558931 stress="570.92385 0.08229 -52.15392 0.08229 -53.19162 -0.83305 -52.15392 -0.83305 477.74616" pbc="T T T" +In 0.0 0.0 0.0 1.608545 0.00495 -10.883025 +In 2.925 2.92555 3.04125 1.608545 0.00495 -10.883025 +In 0.0 2.925 2.9524 1.608545 0.00495 -10.883025 +In 2.925 5.85055 0.14365 1.608545 0.00495 -10.883025 +P 1.4625 2.92528 4.45933 -1.608545 -0.00495 10.883025 +P 4.3875 5.85082 1.65058 -1.608545 -0.00495 10.883025 +P 1.4625 5.85027 1.56173 -1.608545 -0.00495 10.883025 +P 4.3875 8.77582 4.60298 -1.608545 -0.00495 10.883025 +8 +Lattice="5.85 5.8511 0.665488255 0.0 5.85 0.611250321 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74566427 stress="563.82482 0.02934 -16.09528 0.02934 -49.26851 -8.21758 -16.09528 -8.21758 480.5794" pbc="T T T" +In 0.0 0.0 0.0 0.491112 0.035239 -10.86991 +In 2.925 2.92555 3.25774 0.491112 0.035239 -10.86991 +In 0.0 2.925 3.23063 0.491112 0.035239 -10.86991 +In 2.925 5.85055 0.63837 0.491112 0.035239 -10.86991 +P 1.4625 2.92528 4.70668 -0.491112 -0.035239 10.86991 +P 4.3875 5.85082 2.11443 -0.491112 -0.035239 10.86991 +P 1.4625 5.85027 2.08731 -0.491112 -0.035239 10.86991 +P 4.3875 8.77582 5.34505 -0.491112 -0.035239 10.86991 +8 +Lattice="5.85 5.8511 0.66976494 0.0 5.85 0.041539645 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57042347 stress="622.85586 0.0007 -185.85029 0.0007 -55.61664 -0.72092 -185.85029 -0.72092 481.58919" pbc="T T T" +In 0.0 0.0 0.0 5.803344 0.003915 -11.382954 +In 2.925 2.92555 3.25988 5.803344 0.003915 -11.382954 +In 0.0 2.925 2.94577 5.803344 0.003915 -11.382954 +In 2.925 5.85055 0.35565 5.803344 0.003915 -11.382954 +P 1.4625 2.92528 4.56533 -5.803344 -0.003915 11.382954 +P 4.3875 5.85082 1.97521 -5.803344 -0.003915 11.382954 +P 1.4625 5.85027 1.6611 -5.803344 -0.003915 11.382954 +P 4.3875 8.77582 4.92098 -5.803344 -0.003915 11.382954 +8 +Lattice="5.85 5.8511 0.660508166 0.0 5.85 0.474623288 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66823293 stress="569.4382 -0.24476 -54.90564 -0.24476 -50.96197 -6.48343 -54.90564 -6.48343 479.74646" pbc="T T T" +In 0.0 0.0 0.0 1.684703 0.030038 -10.900612 +In 2.925 2.92555 3.25525 1.684703 0.030038 -10.900612 +In 0.0 2.925 3.16231 1.684703 0.030038 -10.900612 +In 2.925 5.85055 0.56757 1.684703 0.030038 -10.900612 +P 1.4625 2.92528 4.67128 -1.684703 -0.030038 10.900612 +P 4.3875 5.85082 2.07654 -1.684703 -0.030038 10.900612 +P 1.4625 5.85027 1.98359 -1.684703 -0.030038 10.900612 +P 4.3875 8.77582 5.23885 -1.684703 -0.030038 10.900612 +8 +Lattice="5.85 5.8511 0.070039317 0.0 5.85 0.072872603 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81366876 stress="566.55515 0.13933 0.83351 0.13933 -52.92547 -1.08393 0.83351 -1.08393 477.34865" pbc="T T T" +In 0.0 0.0 0.0 -0.025619 0.006253 -10.838494 +In 2.925 2.92555 2.96002 -0.025619 0.006253 -10.838494 +In 0.0 2.925 2.96144 -0.025619 0.006253 -10.838494 +In 2.925 5.85055 0.07146 -0.025619 0.006253 -10.838494 +P 1.4625 2.92528 4.42323 0.025619 -0.006253 10.838494 +P 4.3875 5.85082 1.53325 0.025619 -0.006253 10.838494 +P 1.4625 5.85027 1.53466 0.025619 -0.006253 10.838494 +P 4.3875 8.77582 4.49468 0.025619 -0.006253 10.838494 +8 +Lattice="5.85 5.8511 0.618350733 0.0 5.85 0.666353959 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73739316 stress="563.23521 0.2369 14.26431 0.2369 -48.54949 -9.04667 14.26431 -9.04667 481.10034" pbc="T T T" +In 0.0 0.0 0.0 -0.434961 0.038195 -10.874759 +In 2.925 2.92555 3.23418 -0.434961 0.038195 -10.874759 +In 0.0 2.925 3.25818 -0.434961 0.038195 -10.874759 +In 2.925 5.85055 0.64235 -0.434961 0.038195 -10.874759 +P 1.4625 2.92528 4.70868 0.434961 -0.038195 10.874759 +P 4.3875 5.85082 2.09285 0.434961 -0.038195 10.874759 +P 1.4625 5.85027 2.11685 0.434961 -0.038195 10.874759 +P 4.3875 8.77582 5.35103 0.434961 -0.038195 10.874759 +8 +Lattice="5.85 5.8511 0.491276304 0.0 5.85 0.165513879 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47688547 stress="581.30582 -0.15915 -95.90101 -0.15915 -53.52175 -2.54812 -95.90101 -2.54812 478.92063" pbc="T T T" +In 0.0 0.0 0.0 2.961021 0.013932 -10.988324 +In 2.925 2.92555 3.17064 2.961021 0.013932 -10.988324 +In 0.0 2.925 3.00776 2.961021 0.013932 -10.988324 +In 2.925 5.85055 0.3284 2.961021 0.013932 -10.988324 +P 1.4625 2.92528 4.5517 -2.961021 -0.013932 10.988324 +P 4.3875 5.85082 1.87234 -2.961021 -0.013932 10.988324 +P 1.4625 5.85027 1.70945 -2.961021 -0.013932 10.988324 +P 4.3875 8.77582 4.88009 -2.961021 -0.013932 10.988324 +8 +Lattice="5.85 5.8511 0.465902161 0.0 5.85 0.065749312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31133234 stress="589.04083 -0.00094 -117.91804 -0.00094 -54.10658 -1.05559 -117.91804 -1.05559 479.36465" pbc="T T T" +In 0.0 0.0 0.0 3.647862 0.006029 -11.062944 +In 2.925 2.92555 3.15795 3.647862 0.006029 -11.062944 +In 0.0 2.925 2.95787 3.647862 0.006029 -11.062944 +In 2.925 5.85055 0.26583 3.647862 0.006029 -11.062944 +P 1.4625 2.92528 4.52041 -3.647862 -0.006029 11.062944 +P 4.3875 5.85082 1.82836 -3.647862 -0.006029 11.062944 +P 1.4625 5.85027 1.62829 -3.647862 -0.006029 11.062944 +P 4.3875 8.77582 4.78624 -3.647862 -0.006029 11.062944 +8 +Lattice="5.85 5.8511 0.519202846 0.0 5.85 0.340256583 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69356093 stress="570.0941 -0.16979 -52.6793 -0.16979 -52.09135 -4.76329 -52.6793 -4.76329 478.82627" pbc="T T T" +In 0.0 0.0 0.0 1.620733 0.024302 -10.889559 +In 2.925 2.92555 3.1846 1.620733 0.024302 -10.889559 +In 0.0 2.925 3.09513 1.620733 0.024302 -10.889559 +In 2.925 5.85055 0.42973 1.620733 0.024302 -10.889559 +P 1.4625 2.92528 4.60236 -1.620733 -0.024302 10.889559 +P 4.3875 5.85082 1.93697 -1.620733 -0.024302 10.889559 +P 1.4625 5.85027 1.84749 -1.620733 -0.024302 10.889559 +P 4.3875 8.77582 5.03209 -1.620733 -0.024302 10.889559 +8 +Lattice="5.85 5.8511 0.583906133 0.0 5.85 0.106832816 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09696924 stress="598.67534 -0.1342 -140.80456 -0.1342 -54.4977 -1.73377 -140.80456 -1.73377 480.10776" pbc="T T T" +In 0.0 0.0 0.0 4.365638 0.009246 -11.155908 +In 2.925 2.92555 3.21695 4.365638 0.009246 -11.155908 +In 0.0 2.925 2.97842 4.365638 0.009246 -11.155908 +In 2.925 5.85055 0.34537 4.365638 0.009246 -11.155908 +P 1.4625 2.92528 4.56018 -4.365638 -0.009246 11.155908 +P 4.3875 5.85082 1.92714 -4.365638 -0.009246 11.155908 +P 1.4625 5.85027 1.6886 -4.365638 -0.009246 11.155908 +P 4.3875 8.77582 4.90555 -4.365638 -0.009246 11.155908 +8 +Lattice="5.85 5.8511 0.620272528 0.0 5.85 0.159337263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14205241 stress="596.48322 -0.25673 -136.02457 -0.25673 -54.26523 -2.5453 -136.02457 -2.5453 480.03651" pbc="T T T" +In 0.0 0.0 0.0 4.214477 0.013159 -11.135127 +In 2.925 2.92555 3.23514 4.214477 0.013159 -11.135127 +In 0.0 2.925 3.00467 4.214477 0.013159 -11.135127 +In 2.925 5.85055 0.3898 4.214477 0.013159 -11.135127 +P 1.4625 2.92528 4.5824 -4.214477 -0.013159 11.135127 +P 4.3875 5.85082 1.96754 -4.214477 -0.013159 11.135127 +P 1.4625 5.85027 1.73707 -4.214477 -0.013159 11.135127 +P 4.3875 8.77582 4.97221 -4.214477 -0.013159 11.135127 +8 +Lattice="5.85 5.8511 0.602276285 0.0 5.85 0.404316261 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66331038 stress="570.6569 -0.24261 -58.36956 -0.24261 -51.6356 -5.59555 -58.36956 -5.59555 479.29918" pbc="T T T" +In 0.0 0.0 0.0 1.794045 0.027215 -10.902458 +In 2.925 2.92555 3.22614 1.794045 0.027215 -10.902458 +In 0.0 2.925 3.12716 1.794045 0.027215 -10.902458 +In 2.925 5.85055 0.5033 1.794045 0.027215 -10.902458 +P 1.4625 2.92528 4.63915 -1.794045 -0.027215 10.902458 +P 4.3875 5.85082 2.01529 -1.794045 -0.027215 10.902458 +P 1.4625 5.85027 1.91631 -1.794045 -0.027215 10.902458 +P 4.3875 8.77582 5.14244 -1.794045 -0.027215 10.902458 +8 +Lattice="5.85 5.8511 0.366186162 0.0 5.85 0.425383482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77240477 stress="565.47794 0.25793 17.44145 0.25793 -51.22541 -5.69694 17.44145 -5.69694 479.07534" pbc="T T T" +In 0.0 0.0 0.0 -0.535675 0.027113 -10.854926 +In 2.925 2.92555 3.10809 -0.535675 0.027113 -10.854926 +In 0.0 2.925 3.13769 -0.535675 0.027113 -10.854926 +In 2.925 5.85055 0.39578 -0.535675 0.027113 -10.854926 +P 1.4625 2.92528 4.58539 0.535675 -0.027113 10.854926 +P 4.3875 5.85082 1.84349 0.535675 -0.027113 10.854926 +P 1.4625 5.85027 1.87308 0.535675 -0.027113 10.854926 +P 4.3875 8.77582 4.98118 0.535675 -0.027113 10.854926 +8 +Lattice="5.85 5.8511 0.472437385 0.0 5.85 0.364915841 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75472104 stress="567.05459 -0.05351 -31.64696 -0.05351 -51.77134 -4.99916 -31.64696 -4.99916 478.75964" pbc="T T T" +In 0.0 0.0 0.0 0.97283 0.025132 -10.862546 +In 2.925 2.92555 3.16122 0.97283 0.025132 -10.862546 +In 0.0 2.925 3.10746 0.97283 0.025132 -10.862546 +In 2.925 5.85055 0.41868 0.97283 0.025132 -10.862546 +P 1.4625 2.92528 4.59684 -0.97283 -0.025132 10.862546 +P 4.3875 5.85082 1.90806 -0.97283 -0.025132 10.862546 +P 1.4625 5.85027 1.8543 -0.97283 -0.025132 10.862546 +P 4.3875 8.77582 5.01551 -0.97283 -0.025132 10.862546 +8 +Lattice="5.85 5.8511 0.418536413 0.0 5.85 0.337000627 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77330066 stress="566.55205 0.00053 -23.97904 0.00053 -51.94802 -4.63781 -23.97904 -4.63781 478.53141" pbc="T T T" +In 0.0 0.0 0.0 0.737433 0.023821 -10.854472 +In 2.925 2.92555 3.13427 0.737433 0.023821 -10.854472 +In 0.0 2.925 3.0935 0.737433 0.023821 -10.854472 +In 2.925 5.85055 0.37777 0.737433 0.023821 -10.854472 +P 1.4625 2.92528 4.57638 -0.737433 -0.023821 10.854472 +P 4.3875 5.85082 1.86065 -0.737433 -0.023821 10.854472 +P 1.4625 5.85027 1.81988 -0.737433 -0.023821 10.854472 +P 4.3875 8.77582 4.95415 -0.737433 -0.023821 10.854472 +8 +Lattice="5.85 5.8511 0.398294832 0.0 5.85 0.09415001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52332792 stress="579.45105 -0.02121 -89.46853 -0.02121 -53.59237 -1.46321 -89.46853 -1.46321 478.60586" pbc="T T T" +In 0.0 0.0 0.0 2.762343 0.008432 -10.96882 +In 2.925 2.92555 3.12415 2.762343 0.008432 -10.96882 +In 0.0 2.925 2.97208 2.762343 0.008432 -10.96882 +In 2.925 5.85055 0.24622 2.762343 0.008432 -10.96882 +P 1.4625 2.92528 4.51061 -2.762343 -0.008432 10.96882 +P 4.3875 5.85082 1.78476 -2.762343 -0.008432 10.96882 +P 1.4625 5.85027 1.63269 -2.762343 -0.008432 10.96882 +P 4.3875 8.77582 4.75683 -2.762343 -0.008432 10.96882 +8 +Lattice="5.85 5.8511 0.537919368 0.0 5.85 0.456025023 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75823395 stress="565.68387 -0.02323 -24.16417 -0.02323 -50.96654 -6.11188 -24.16417 -6.11188 479.3252" pbc="T T T" +In 0.0 0.0 0.0 0.741127 0.028522 -10.861387 +In 2.925 2.92555 3.19396 0.741127 0.028522 -10.861387 +In 0.0 2.925 3.15301 0.741127 0.028522 -10.861387 +In 2.925 5.85055 0.49697 0.741127 0.028522 -10.861387 +P 1.4625 2.92528 4.63599 -0.741127 -0.028522 10.861387 +P 4.3875 5.85082 1.97995 -0.741127 -0.028522 10.861387 +P 1.4625 5.85027 1.939 -0.741127 -0.028522 10.861387 +P 4.3875 8.77582 5.13296 -0.741127 -0.028522 10.861387 +8 +Lattice="5.85 5.8511 0.550903983 0.0 5.85 0.294336764 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59256889 stress="575.14907 -0.25796 -75.54488 -0.25796 -52.63182 -4.26448 -75.54488 -4.26448 478.95298" pbc="T T T" +In 0.0 0.0 0.0 2.327545 0.022209 -10.934616 +In 2.925 2.92555 3.20045 2.327545 0.022209 -10.934616 +In 0.0 2.925 3.07217 2.327545 0.022209 -10.934616 +In 2.925 5.85055 0.42262 2.327545 0.022209 -10.934616 +P 1.4625 2.92528 4.59881 -2.327545 -0.022209 10.934616 +P 4.3875 5.85082 1.94926 -2.327545 -0.022209 10.934616 +P 1.4625 5.85027 1.82098 -2.327545 -0.022209 10.934616 +P 4.3875 8.77582 5.02143 -2.327545 -0.022209 10.934616 +8 +Lattice="5.85 5.8511 0.540039644 0.0 5.85 0.072993471 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.12807892 stress="597.31793 -0.0418 -137.80907 -0.0418 -54.49043 -1.19227 -137.80907 -1.19227 479.98175" pbc="T T T" +In 0.0 0.0 0.0 4.271555 0.006574 -11.143026 +In 2.925 2.92555 3.19502 4.271555 0.006574 -11.143026 +In 0.0 2.925 2.9615 4.271555 0.006574 -11.143026 +In 2.925 5.85055 0.30652 4.271555 0.006574 -11.143026 +P 1.4625 2.92528 4.54076 -4.271555 -0.006574 11.143026 +P 4.3875 5.85082 1.88578 -4.271555 -0.006574 11.143026 +P 1.4625 5.85027 1.65226 -4.271555 -0.006574 11.143026 +P 4.3875 8.77582 4.84727 -4.271555 -0.006574 11.143026 +8 +Lattice="5.85 5.8511 0.315075139 0.0 5.85 0.248178159 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7890744 stress="566.75516 0.04724 -19.63858 0.04724 -52.46286 -3.51608 -19.63858 -3.51608 478.01689" pbc="T T T" +In 0.0 0.0 0.0 0.60481 0.019138 -10.848154 +In 2.925 2.92555 3.08254 0.60481 0.019138 -10.848154 +In 0.0 2.925 3.04909 0.60481 0.019138 -10.848154 +In 2.925 5.85055 0.28163 0.60481 0.019138 -10.848154 +P 1.4625 2.92528 4.52831 -0.60481 -0.019138 10.848154 +P 4.3875 5.85082 1.76085 -0.60481 -0.019138 10.848154 +P 1.4625 5.85027 1.7274 -0.60481 -0.019138 10.848154 +P 4.3875 8.77582 4.80994 -0.60481 -0.019138 10.848154 +8 +Lattice="5.85 5.8511 0.686349302 0.0 5.85 0.176432925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99072331 stress="603.31681 -0.34156 -150.61566 -0.34156 -54.513 -2.8365 -150.61566 -2.8365 480.52132" pbc="T T T" +In 0.0 0.0 0.0 4.674823 0.014108 -11.200145 +In 2.925 2.92555 3.26817 4.674823 0.014108 -11.200145 +In 0.0 2.925 3.01322 4.674823 0.014108 -11.200145 +In 2.925 5.85055 0.43139 4.674823 0.014108 -11.200145 +P 1.4625 2.92528 4.6032 -4.674823 -0.014108 11.200145 +P 4.3875 5.85082 2.02137 -4.674823 -0.014108 11.200145 +P 1.4625 5.85027 1.76641 -4.674823 -0.014108 11.200145 +P 4.3875 8.77582 5.03459 -4.674823 -0.014108 11.200145 +8 +Lattice="5.85 5.8511 0.266111133 0.0 5.85 0.599720944 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40559989 stress="579.09321 0.90144 99.04225 0.90144 -50.02688 -8.66702 99.04225 -8.66702 481.62536" pbc="T T T" +In 0.0 0.0 0.0 -3.037764 0.038795 -11.01429 +In 2.925 2.92555 3.05806 -3.037764 0.038795 -11.01429 +In 0.0 2.925 3.22486 -3.037764 0.038795 -11.01429 +In 2.925 5.85055 0.43292 -3.037764 0.038795 -11.01429 +P 1.4625 2.92528 4.60396 3.037764 -0.038795 11.01429 +P 4.3875 5.85082 1.81201 3.037764 -0.038795 11.01429 +P 1.4625 5.85027 1.97882 3.037764 -0.038795 11.01429 +P 4.3875 8.77582 5.03687 3.037764 -0.038795 11.01429 +8 +Lattice="5.85 5.8511 0.523019214 0.0 5.85 0.488260199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77092381 stress="564.65325 0.07123 -10.27023 0.07123 -50.62481 -6.49739 -10.27023 -6.49739 479.51059" pbc="T T T" +In 0.0 0.0 0.0 0.314477 0.029541 -10.856331 +In 2.925 2.92555 3.18651 0.314477 0.029541 -10.856331 +In 0.0 2.925 3.16913 0.314477 0.029541 -10.856331 +In 2.925 5.85055 0.50564 0.314477 0.029541 -10.856331 +P 1.4625 2.92528 4.64032 -0.314477 -0.029541 10.856331 +P 4.3875 5.85082 1.97683 -0.314477 -0.029541 10.856331 +P 1.4625 5.85027 1.95945 -0.314477 -0.029541 10.856331 +P 4.3875 8.77582 5.14596 -0.314477 -0.029541 10.856331 +8 +Lattice="5.85 5.8511 0.553088507 0.0 5.85 0.29961821 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59697853 stress="574.89772 -0.25863 -74.63558 -0.25863 -52.58819 -4.32964 -74.63558 -4.32964 478.9624" pbc="T T T" +In 0.0 0.0 0.0 2.29929 0.022488 -10.932595 +In 2.925 2.92555 3.20154 2.29929 0.022488 -10.932595 +In 0.0 2.925 3.07481 2.29929 0.022488 -10.932595 +In 2.925 5.85055 0.42635 2.29929 0.022488 -10.932595 +P 1.4625 2.92528 4.60068 -2.29929 -0.022488 10.932595 +P 4.3875 5.85082 1.95222 -2.29929 -0.022488 10.932595 +P 1.4625 5.85027 1.82549 -2.29929 -0.022488 10.932595 +P 4.3875 8.77582 5.02703 -2.29929 -0.022488 10.932595 +8 +Lattice="5.85 5.8511 0.265993321 0.0 5.85 0.010845112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61112908 stress="575.61573 0.12711 -74.97437 0.12711 -53.46114 -0.1689 -74.97437 -0.1689 478.17374" pbc="T T T" +In 0.0 0.0 0.0 2.313793 0.001291 -10.930213 +In 2.925 2.92555 3.058 2.313793 0.001291 -10.930213 +In 0.0 2.925 2.93042 2.313793 0.001291 -10.930213 +In 2.925 5.85055 0.13842 2.313793 0.001291 -10.930213 +P 1.4625 2.92528 4.45671 -2.313793 -0.001291 10.930213 +P 4.3875 5.85082 1.66471 -2.313793 -0.001291 10.930213 +P 1.4625 5.85027 1.53713 -2.313793 -0.001291 10.930213 +P 4.3875 8.77582 4.59513 -2.313793 -0.001291 10.930213 +8 +Lattice="5.85 5.8511 0.323269158 0.0 5.85 0.243236896 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78348666 stress="567.04455 0.03112 -23.49557 0.03112 -52.50226 -3.45789 -23.49557 -3.45789 478.01417" pbc="T T T" +In 0.0 0.0 0.0 0.723646 0.018868 -10.850704 +In 2.925 2.92555 3.08663 0.723646 0.018868 -10.850704 +In 0.0 2.925 3.04662 0.723646 0.018868 -10.850704 +In 2.925 5.85055 0.28325 0.723646 0.018868 -10.850704 +P 1.4625 2.92528 4.52913 -0.723646 -0.018868 10.850704 +P 4.3875 5.85082 1.76576 -0.723646 -0.018868 10.850704 +P 1.4625 5.85027 1.72574 -0.723646 -0.018868 10.850704 +P 4.3875 8.77582 4.81238 -0.723646 -0.018868 10.850704 +8 +Lattice="5.85 5.8511 0.473567817 0.0 5.85 0.614182564 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69215046 stress="566.13884 0.43333 41.71372 0.43333 -49.33038 -8.35837 41.71372 -8.35837 480.77783" pbc="T T T" +In 0.0 0.0 0.0 -1.274604 0.035987 -10.892843 +In 2.925 2.92555 3.16178 -1.274604 0.035987 -10.892843 +In 0.0 2.925 3.23209 -1.274604 0.035987 -10.892843 +In 2.925 5.85055 0.54388 -1.274604 0.035987 -10.892843 +P 1.4625 2.92528 4.65944 1.274604 -0.035987 10.892843 +P 4.3875 5.85082 1.97122 1.274604 -0.035987 10.892843 +P 1.4625 5.85027 2.04153 1.274604 -0.035987 10.892843 +P 4.3875 8.77582 5.20331 1.274604 -0.035987 10.892843 +8 +Lattice="5.85 5.8511 0.187746796 0.0 5.85 0.428085256 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60188327 stress="573.10422 0.61604 70.92274 0.61604 -51.5426 -5.91241 70.92274 -5.91241 479.66886" pbc="T T T" +In 0.0 0.0 0.0 -2.180526 0.027762 -10.929142 +In 2.925 2.92555 3.01887 -2.180526 0.027762 -10.929142 +In 0.0 2.925 3.13904 -2.180526 0.027762 -10.929142 +In 2.925 5.85055 0.30792 -2.180526 0.027762 -10.929142 +P 1.4625 2.92528 4.54146 2.180526 -0.027762 10.929142 +P 4.3875 5.85082 1.71033 2.180526 -0.027762 10.929142 +P 1.4625 5.85027 1.8305 2.180526 -0.027762 10.929142 +P 4.3875 8.77582 4.84937 2.180526 -0.027762 10.929142 +8 +Lattice="5.85 5.8511 0.622377978 0.0 5.85 0.40196001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63412583 stress="572.00446 -0.28575 -65.00082 -0.28575 -51.71569 -5.59873 -65.00082 -5.59873 479.38355" pbc="T T T" +In 0.0 0.0 0.0 1.998494 0.027215 -10.915196 +In 2.925 2.92555 3.23619 1.998494 0.027215 -10.915196 +In 0.0 2.925 3.12598 1.998494 0.027215 -10.915196 +In 2.925 5.85055 0.51217 1.998494 0.027215 -10.915196 +P 1.4625 2.92528 4.64358 -1.998494 -0.027215 10.915196 +P 4.3875 5.85082 2.02977 -1.998494 -0.027215 10.915196 +P 1.4625 5.85027 1.91956 -1.998494 -0.027215 10.915196 +P 4.3875 8.77582 5.15575 -1.998494 -0.027215 10.915196 +8 +Lattice="5.85 5.8511 0.651420738 0.0 5.85 0.489132828 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69193839 stress="568.15985 -0.19662 -47.95029 -0.19662 -50.7691 -6.63886 -47.95029 -6.63886 479.77054" pbc="T T T" +In 0.0 0.0 0.0 1.470347 0.030464 -10.890522 +In 2.925 2.92555 3.25071 1.470347 0.030464 -10.890522 +In 0.0 2.925 3.16957 1.470347 0.030464 -10.890522 +In 2.925 5.85055 0.57028 1.470347 0.030464 -10.890522 +P 1.4625 2.92528 4.67264 -1.470347 -0.030464 10.890522 +P 4.3875 5.85082 2.07335 -1.470347 -0.030464 10.890522 +P 1.4625 5.85027 1.9922 -1.470347 -0.030464 10.890522 +P 4.3875 8.77582 5.24292 -1.470347 -0.030464 10.890522 +8 +Lattice="5.85 5.8511 0.403573172 0.0 5.85 0.462703771 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7673997 stress="565.18172 0.26151 17.43723 0.26151 -50.88424 -6.16887 17.43723 -6.16887 479.3418" pbc="T T T" +In 0.0 0.0 0.0 -0.535172 0.028497 -10.857487 +In 2.925 2.92555 3.12679 -0.535172 0.028497 -10.857487 +In 0.0 2.925 3.15635 -0.535172 0.028497 -10.857487 +In 2.925 5.85055 0.43314 -0.535172 0.028497 -10.857487 +P 1.4625 2.92528 4.60407 0.535172 -0.028497 10.857487 +P 4.3875 5.85082 1.88086 0.535172 -0.028497 10.857487 +P 1.4625 5.85027 1.91042 0.535172 -0.028497 10.857487 +P 4.3875 8.77582 5.03721 0.535172 -0.028497 10.857487 +8 +Lattice="5.85 5.8511 0.621259719 0.0 5.85 0.319829976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.51116877 stress="578.56978 -0.35976 -88.84232 -0.35976 -52.62818 -4.65591 -88.84232 -4.65591 479.3565" pbc="T T T" +In 0.0 0.0 0.0 2.738343 0.023599 -10.969877 +In 2.925 2.92555 3.23563 2.738343 0.023599 -10.969877 +In 0.0 2.925 3.08491 2.738343 0.023599 -10.969877 +In 2.925 5.85055 0.47054 2.738343 0.023599 -10.969877 +P 1.4625 2.92528 4.62277 -2.738343 -0.023599 10.969877 +P 4.3875 5.85082 2.0084 -2.738343 -0.023599 10.969877 +P 1.4625 5.85027 1.85769 -2.738343 -0.023599 10.969877 +P 4.3875 8.77582 5.09332 -2.738343 -0.023599 10.969877 +8 +Lattice="5.85 5.8511 0.229613583 0.0 5.85 0.175611335 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79963279 stress="566.79965 0.0819 -15.83554 0.0819 -52.74292 -2.54956 -15.83554 -2.54956 477.67317" pbc="T T T" +In 0.0 0.0 0.0 0.488087 0.014321 -10.844118 +In 2.925 2.92555 3.03981 0.488087 0.014321 -10.844118 +In 0.0 2.925 3.01281 0.488087 0.014321 -10.844118 +In 2.925 5.85055 0.20261 0.488087 0.014321 -10.844118 +P 1.4625 2.92528 4.48881 -0.488087 -0.014321 10.844118 +P 4.3875 5.85082 1.67861 -0.488087 -0.014321 10.844118 +P 1.4625 5.85027 1.65161 -0.488087 -0.014321 10.844118 +P 4.3875 8.77582 4.69142 -0.488087 -0.014321 10.844118 +8 +Lattice="5.85 5.8511 0.509273526 0.0 5.85 0.477019024 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77306827 stress="564.72203 0.07694 -9.52675 0.07694 -50.73356 -6.3508 -9.52675 -6.3508 479.42369" pbc="T T T" +In 0.0 0.0 0.0 0.291795 0.029107 -10.855226 +In 2.925 2.92555 3.17964 0.291795 0.029107 -10.855226 +In 0.0 2.925 3.16351 0.291795 0.029107 -10.855226 +In 2.925 5.85055 0.49315 0.291795 0.029107 -10.855226 +P 1.4625 2.92528 4.63407 -0.291795 -0.029107 10.855226 +P 4.3875 5.85082 1.96371 -0.291795 -0.029107 10.855226 +P 1.4625 5.85027 1.94758 -0.291795 -0.029107 10.855226 +P 4.3875 8.77582 5.12722 -0.291795 -0.029107 10.855226 +8 +Lattice="5.85 5.8511 0.225445757 0.0 5.85 0.012387181 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290321 stress="572.86182 0.12638 -62.56225 0.12638 -53.31207 -0.19064 -62.56225 -0.19064 477.91155" pbc="T T T" +In 0.0 0.0 0.0 1.930038 0.001363 -10.902435 +In 2.925 2.92555 3.03772 1.930038 0.001363 -10.902435 +In 0.0 2.925 2.93119 1.930038 0.001363 -10.902435 +In 2.925 5.85055 0.11892 1.930038 0.001363 -10.902435 +P 1.4625 2.92528 4.44696 -1.930038 -0.001363 10.902435 +P 4.3875 5.85082 1.63468 -1.930038 -0.001363 10.902435 +P 1.4625 5.85027 1.52815 -1.930038 -0.001363 10.902435 +P 4.3875 8.77582 4.56587 -1.930038 -0.001363 10.902435 +8 +Lattice="5.85 5.8511 0.506811377 0.0 5.85 0.119354482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34089468 stress="587.60263 -0.11343 -114.16807 -0.11343 -53.95219 -1.88653 -114.16807 -1.88653 479.32202" pbc="T T T" +In 0.0 0.0 0.0 3.530241 0.010376 -11.049138 +In 2.925 2.92555 3.17841 3.530241 0.010376 -11.049138 +In 0.0 2.925 2.98468 3.530241 0.010376 -11.049138 +In 2.925 5.85055 0.31308 3.530241 0.010376 -11.049138 +P 1.4625 2.92528 4.54404 -3.530241 -0.010376 11.049138 +P 4.3875 5.85082 1.87245 -3.530241 -0.010376 11.049138 +P 1.4625 5.85027 1.67872 -3.530241 -0.010376 11.049138 +P 4.3875 8.77582 4.85712 -3.530241 -0.010376 11.049138 +8 +Lattice="5.85 5.8511 0.596653816 0.0 5.85 0.430041319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69579446 stress="568.84245 -0.19109 -49.14582 -0.19109 -51.33843 -5.87776 -49.14582 -5.87776 479.35073" pbc="T T T" +In 0.0 0.0 0.0 1.509216 0.028072 -10.888333 +In 2.925 2.92555 3.22333 1.509216 0.028072 -10.888333 +In 0.0 2.925 3.14002 1.509216 0.028072 -10.888333 +In 2.925 5.85055 0.51335 1.509216 0.028072 -10.888333 +P 1.4625 2.92528 4.64417 -1.509216 -0.028072 10.888333 +P 4.3875 5.85082 2.0175 -1.509216 -0.028072 10.888333 +P 1.4625 5.85027 1.93419 -1.509216 -0.028072 10.888333 +P 4.3875 8.77582 5.15752 -1.509216 -0.028072 10.888333 +8 +Lattice="5.85 5.8511 0.404843314 0.0 5.85 0.549735976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69940455 stress="566.89206 0.44428 42.87463 0.44428 -50.09391 -7.41902 42.87463 -7.41902 480.21304" pbc="T T T" +In 0.0 0.0 0.0 -1.31295 0.032621 -10.888286 +In 2.925 2.92555 3.12742 -1.31295 0.032621 -10.888286 +In 0.0 2.925 3.19987 -1.31295 0.032621 -10.888286 +In 2.925 5.85055 0.47729 -1.31295 0.032621 -10.888286 +P 1.4625 2.92528 4.62614 1.31295 -0.032621 10.888286 +P 4.3875 5.85082 1.90357 1.31295 -0.032621 10.888286 +P 1.4625 5.85027 1.97601 1.31295 -0.032621 10.888286 +P 4.3875 8.77582 5.10343 1.31295 -0.032621 10.888286 +8 +Lattice="5.85 5.8511 0.49147593 0.0 5.85 0.542131702 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75849803 stress="564.38972 0.24547 14.97464 0.24547 -50.07112 -7.22015 14.97464 -7.22015 479.95846" pbc="T T T" +In 0.0 0.0 0.0 -0.458656 0.031724 -10.862737 +In 2.925 2.92555 3.17074 -0.458656 0.031724 -10.862737 +In 0.0 2.925 3.19607 -0.458656 0.031724 -10.862737 +In 2.925 5.85055 0.5168 -0.458656 0.031724 -10.862737 +P 1.4625 2.92528 4.6459 0.458656 -0.031724 10.862737 +P 4.3875 5.85082 1.96664 0.458656 -0.031724 10.862737 +P 1.4625 5.85027 1.99197 0.458656 -0.031724 10.862737 +P 4.3875 8.77582 5.16271 0.458656 -0.031724 10.862737 +8 +Lattice="5.85 5.8511 0.539929148 0.0 5.85 0.516402761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76880081 stress="564.32725 0.09413 -6.9605 0.09413 -50.33551 -6.86416 -6.9605 -6.86416 479.72549" pbc="T T T" +In 0.0 0.0 0.0 0.212848 0.030675 -10.857774 +In 2.925 2.92555 3.19496 0.212848 0.030675 -10.857774 +In 0.0 2.925 3.1832 0.212848 0.030675 -10.857774 +In 2.925 5.85055 0.52817 0.212848 0.030675 -10.857774 +P 1.4625 2.92528 4.65158 -0.212848 -0.030675 10.857774 +P 4.3875 5.85082 1.99655 -0.212848 -0.030675 10.857774 +P 1.4625 5.85027 1.98478 -0.212848 -0.030675 10.857774 +P 4.3875 8.77582 5.17975 -0.212848 -0.030675 10.857774 +8 +Lattice="5.85 5.8511 0.282573637 0.0 5.85 0.139530701 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74710089 stress="569.30307 0.02042 -41.97746 0.02042 -52.97496 -2.07381 -41.97746 -2.07381 477.76961" pbc="T T T" +In 0.0 0.0 0.0 1.294178 0.011805 -10.868143 +In 2.925 2.92555 3.06629 1.294178 0.011805 -10.868143 +In 0.0 2.925 2.99477 1.294178 0.011805 -10.868143 +In 2.925 5.85055 0.21105 1.294178 0.011805 -10.868143 +P 1.4625 2.92528 4.49303 -1.294178 -0.011805 10.868143 +P 4.3875 5.85082 1.70931 -1.294178 -0.011805 10.868143 +P 1.4625 5.85027 1.63779 -1.294178 -0.011805 10.868143 +P 4.3875 8.77582 4.70408 -1.294178 -0.011805 10.868143 +8 +Lattice="5.85 5.8511 0.193167867 0.0 5.85 0.662628707 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04622779 stress="593.81245 1.31584 139.83802 1.31584 -49.7655 -10.3625 139.83802 -10.3625 483.34793" pbc="T T T" +In 0.0 0.0 0.0 -4.300857 0.048169 -11.165289 +In 2.925 2.92555 3.02158 -4.300857 0.048169 -11.165289 +In 0.0 2.925 3.25631 -4.300857 0.048169 -11.165289 +In 2.925 5.85055 0.4279 -4.300857 0.048169 -11.165289 +P 1.4625 2.92528 4.60145 4.300857 -0.048169 11.165289 +P 4.3875 5.85082 1.77303 4.300857 -0.048169 11.165289 +P 1.4625 5.85027 2.00776 4.300857 -0.048169 11.165289 +P 4.3875 8.77582 5.02935 4.300857 -0.048169 11.165289 +8 +Lattice="5.85 5.8511 0.440039749 0.0 5.85 0.656648698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59824479 stress="569.52041 0.60141 64.40921 0.60141 -48.93592 -9.19817 64.40921 -9.19817 481.47038" pbc="T T T" +In 0.0 0.0 0.0 -1.966631 0.04 -10.933533 +In 2.925 2.92555 3.14502 -1.966631 0.04 -10.933533 +In 0.0 2.925 3.25332 -1.966631 0.04 -10.933533 +In 2.925 5.85055 0.54834 -1.966631 0.04 -10.933533 +P 1.4625 2.92528 4.66167 1.966631 -0.04 10.933533 +P 4.3875 5.85082 1.95669 1.966631 -0.04 10.933533 +P 1.4625 5.85027 2.065 1.966631 -0.04 10.933533 +P 4.3875 8.77582 5.21002 1.966631 -0.04 10.933533 +8 +Lattice="5.85 5.8511 0.455068666 0.0 5.85 0.661012582 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61162092 stress="568.85087 0.57512 61.24466 0.57512 -48.85303 -9.23739 61.24466 -9.23739 481.46351" pbc="T T T" +In 0.0 0.0 0.0 -1.86942 0.040082 -10.927922 +In 2.925 2.92555 3.15253 -1.86942 0.040082 -10.927922 +In 0.0 2.925 3.25551 -1.86942 0.040082 -10.927922 +In 2.925 5.85055 0.55804 -1.86942 0.040082 -10.927922 +P 1.4625 2.92528 4.66652 1.86942 -0.040082 10.927922 +P 4.3875 5.85082 1.96905 1.86942 -0.040082 10.927922 +P 1.4625 5.85027 2.07203 1.86942 -0.040082 10.927922 +P 4.3875 8.77582 5.22456 1.86942 -0.040082 10.927922 +8 +Lattice="5.85 5.8511 0.089466208 0.0 5.85 0.599080797 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93512657 stress="600.12181 1.43319 151.51028 1.43319 -50.81964 -9.40447 151.51028 -9.40447 483.13033" pbc="T T T" +In 0.0 0.0 0.0 -4.676981 0.043462 -11.212439 +In 2.925 2.92555 2.96973 -4.676981 0.043462 -11.212439 +In 0.0 2.925 3.22454 -4.676981 0.043462 -11.212439 +In 2.925 5.85055 0.34427 -4.676981 0.043462 -11.212439 +P 1.4625 2.92528 4.55964 4.676981 -0.043462 11.212439 +P 4.3875 5.85082 1.67937 4.676981 -0.043462 11.212439 +P 1.4625 5.85027 1.93418 4.676981 -0.043462 11.212439 +P 4.3875 8.77582 4.90391 4.676981 -0.043462 11.212439 +8 +Lattice="5.85 5.8511 0.208496647 0.0 5.85 0.154197084 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80088715 stress="566.85319 0.08751 -15.92009 0.08751 -52.80439 -2.25541 -15.92009 -2.25541 477.59564" pbc="T T T" +In 0.0 0.0 0.0 0.490759 0.012755 -10.843736 +In 2.925 2.92555 3.02925 0.490759 0.012755 -10.843736 +In 0.0 2.925 3.0021 0.490759 0.012755 -10.843736 +In 2.925 5.85055 0.18135 0.490759 0.012755 -10.843736 +P 1.4625 2.92528 4.47817 -0.490759 -0.012755 10.843736 +P 4.3875 5.85082 1.65742 -0.490759 -0.012755 10.843736 +P 1.4625 5.85027 1.63027 -0.490759 -0.012755 10.843736 +P 4.3875 8.77582 4.65952 -0.490759 -0.012755 10.843736 +8 +Lattice="5.85 5.8511 0.524406038 0.0 5.85 0.410976312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74494871 stress="566.8973 -0.07823 -33.42762 -0.07823 -51.41118 -5.5757 -33.42762 -5.5757 479.06859" pbc="T T T" +In 0.0 0.0 0.0 1.026635 0.026989 -10.866814 +In 2.925 2.92555 3.1872 1.026635 0.026989 -10.866814 +In 0.0 2.925 3.13049 1.026635 0.026989 -10.866814 +In 2.925 5.85055 0.46769 1.026635 0.026989 -10.866814 +P 1.4625 2.92528 4.62135 -1.026635 -0.026989 10.866814 +P 4.3875 5.85082 1.95855 -1.026635 -0.026989 10.866814 +P 1.4625 5.85027 1.90183 -1.026635 -0.026989 10.866814 +P 4.3875 8.77582 5.08904 -1.026635 -0.026989 10.866814 +8 +Lattice="5.85 5.8511 0.026705687 0.0 5.85 0.473011296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14948465 stress="592.90316 1.12846 132.14423 1.12846 -51.96415 -7.02265 132.14423 -7.02265 481.4146" pbc="T T T" +In 0.0 0.0 0.0 -4.08023 0.03146 -11.123226 +In 2.925 2.92555 2.93835 -4.08023 0.03146 -11.123226 +In 0.0 2.925 3.16151 -4.08023 0.03146 -11.123226 +In 2.925 5.85055 0.24986 -4.08023 0.03146 -11.123226 +P 1.4625 2.92528 4.51243 4.08023 -0.03146 11.123226 +P 4.3875 5.85082 1.60078 4.08023 -0.03146 11.123226 +P 1.4625 5.85027 1.82393 4.08023 -0.03146 11.123226 +P 4.3875 8.77582 4.76229 4.08023 -0.03146 11.123226 +8 +Lattice="5.85 5.8511 0.687626596 0.0 5.85 0.206641375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07909181 stress="599.14373 -0.39186 -142.02117 -0.39186 -54.20671 -3.27137 -142.02117 -3.27137 480.32508" pbc="T T T" +In 0.0 0.0 0.0 4.402605 0.016306 -11.161031 +In 2.925 2.92555 3.26881 4.402605 0.016306 -11.161031 +In 0.0 2.925 3.02832 4.402605 0.016306 -11.161031 +In 2.925 5.85055 0.44713 4.402605 0.016306 -11.161031 +P 1.4625 2.92528 4.61107 -4.402605 -0.016306 11.161031 +P 4.3875 5.85082 2.02988 -4.402605 -0.016306 11.161031 +P 1.4625 5.85027 1.78939 -4.402605 -0.016306 11.161031 +P 4.3875 8.77582 5.0582 -4.402605 -0.016306 11.161031 +8 +Lattice="5.85 5.8511 0.281167524 0.0 5.85 0.582983757 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47261644 stress="576.42227 0.81644 89.52641 0.81644 -50.11773 -8.28917 89.52641 -8.28917 481.25686" pbc="T T T" +In 0.0 0.0 0.0 -2.745129 0.03691 -10.985704 +In 2.925 2.92555 3.06558 -2.745129 0.03691 -10.985704 +In 0.0 2.925 3.21649 -2.745129 0.03691 -10.985704 +In 2.925 5.85055 0.43208 -2.745129 0.03691 -10.985704 +P 1.4625 2.92528 4.60354 2.745129 -0.03691 10.985704 +P 4.3875 5.85082 1.81912 2.745129 -0.03691 10.985704 +P 1.4625 5.85027 1.97003 2.745129 -0.03691 10.985704 +P 4.3875 8.77582 5.03561 2.745129 -0.03691 10.985704 +8 +Lattice="5.85 5.8511 0.243950181 0.0 5.85 0.363137021 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74665822 stress="567.43203 0.35453 35.08089 0.35453 -51.80765 -4.9557 35.08089 -4.9557 478.77545" pbc="T T T" +In 0.0 0.0 0.0 -1.078643 0.024742 -10.866065 +In 2.925 2.92555 3.04698 -1.078643 0.024742 -10.866065 +In 0.0 2.925 3.10657 -1.078643 0.024742 -10.866065 +In 2.925 5.85055 0.30354 -1.078643 0.024742 -10.866065 +P 1.4625 2.92528 4.53927 1.078643 -0.024742 10.866065 +P 4.3875 5.85082 1.73625 1.078643 -0.024742 10.866065 +P 1.4625 5.85027 1.79584 1.078643 -0.024742 10.866065 +P 4.3875 8.77582 4.84282 1.078643 -0.024742 10.866065 +8 +Lattice="5.85 5.8511 0.185490208 0.0 5.85 0.379471873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67136397 stress="570.61335 0.49968 57.15607 0.49968 -51.83261 -5.22478 57.15607 -5.22478 479.13038" pbc="T T T" +In 0.0 0.0 0.0 -1.757775 0.025537 -10.899016 +In 2.925 2.92555 3.01775 -1.757775 0.025537 -10.899016 +In 0.0 2.925 3.11474 -1.757775 0.025537 -10.899016 +In 2.925 5.85055 0.28248 -1.757775 0.025537 -10.899016 +P 1.4625 2.92528 4.52874 1.757775 -0.025537 10.899016 +P 4.3875 5.85082 1.69649 1.757775 -0.025537 10.899016 +P 1.4625 5.85027 1.79348 1.757775 -0.025537 10.899016 +P 4.3875 8.77582 4.81122 1.757775 -0.025537 10.899016 +8 +Lattice="5.85 5.8511 0.004295389 0.0 5.85 0.652464661 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.41289033 stress="622.61346 1.94482 193.24232 1.94482 -50.91684 -11.15732 193.24232 -11.15732 485.0793" pbc="T T T" +In 0.0 0.0 0.0 -6.001878 0.053691 -11.427793 +In 2.925 2.92555 2.92715 -6.001878 0.053691 -11.427793 +In 0.0 2.925 3.25123 -6.001878 0.053691 -11.427793 +In 2.925 5.85055 0.32838 -6.001878 0.053691 -11.427793 +P 1.4625 2.92528 4.55169 6.001878 -0.053691 11.427793 +P 4.3875 5.85082 1.62884 6.001878 -0.053691 11.427793 +P 1.4625 5.85027 1.95292 6.001878 -0.053691 11.427793 +P 4.3875 8.77582 4.88007 6.001878 -0.053691 11.427793 +8 +Lattice="5.85 5.8511 0.105266096 0.0 5.85 0.656676114 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78141256 stress="605.77902 1.60159 164.2996 1.60159 -50.25711 -10.69571 164.2996 -10.69571 484.09477" pbc="T T T" +In 0.0 0.0 0.0 -5.07423 0.050572 -11.275518 +In 2.925 2.92555 2.97763 -5.07423 0.050572 -11.275518 +In 0.0 2.925 3.25334 -5.07423 0.050572 -11.275518 +In 2.925 5.85055 0.38097 -5.07423 0.050572 -11.275518 +P 1.4625 2.92528 4.57799 5.07423 -0.050572 11.275518 +P 4.3875 5.85082 1.70562 5.07423 -0.050572 11.275518 +P 1.4625 5.85027 1.98132 5.07423 -0.050572 11.275518 +P 4.3875 8.77582 4.95896 5.07423 -0.050572 11.275518 +8 +Lattice="5.85 5.8511 0.522801784 0.0 5.85 0.404391134 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74217395 stress="567.11102 -0.08615 -34.89004 -0.08615 -51.47206 -5.49864 -34.89004 -5.49864 479.03867" pbc="T T T" +In 0.0 0.0 0.0 1.071681 0.02679 -10.868027 +In 2.925 2.92555 3.1864 1.071681 0.02679 -10.868027 +In 0.0 2.925 3.1272 1.071681 0.02679 -10.868027 +In 2.925 5.85055 0.4636 1.071681 0.02679 -10.868027 +P 1.4625 2.92528 4.6193 -1.071681 -0.02679 10.868027 +P 4.3875 5.85082 1.9557 -1.071681 -0.02679 10.868027 +P 1.4625 5.85027 1.89649 -1.071681 -0.02679 10.868027 +P 4.3875 8.77582 5.08289 -1.071681 -0.02679 10.868027 +8 +Lattice="5.85 5.8511 0.437615061 0.0 5.85 0.480991163 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76987679 stress="564.8062 0.23102 12.79625 0.23102 -50.70109 -6.3988 12.79625 -6.3988 479.45992" pbc="T T T" +In 0.0 0.0 0.0 -0.392615 0.029167 -10.856677 +In 2.925 2.92555 3.14381 -0.392615 0.029167 -10.856677 +In 0.0 2.925 3.1655 -0.392615 0.029167 -10.856677 +In 2.925 5.85055 0.4593 -0.392615 0.029167 -10.856677 +P 1.4625 2.92528 4.61715 0.392615 -0.029167 10.856677 +P 4.3875 5.85082 1.91096 0.392615 -0.029167 10.856677 +P 1.4625 5.85027 1.93265 0.392615 -0.029167 10.856677 +P 4.3875 8.77582 5.07645 0.392615 -0.029167 10.856677 +8 +Lattice="5.85 5.8511 0.155481709 0.0 5.85 0.489166342 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42438577 stress="580.19605 0.86307 98.7156 0.86307 -51.27803 -6.95142 98.7156 -6.95142 480.67552" pbc="T T T" +In 0.0 0.0 0.0 -3.036625 0.031475 -11.005613 +In 2.925 2.92555 3.00274 -3.036625 0.031475 -11.005613 +In 0.0 2.925 3.16958 -3.036625 0.031475 -11.005613 +In 2.925 5.85055 0.32232 -3.036625 0.031475 -11.005613 +P 1.4625 2.92528 4.54866 3.036625 -0.031475 11.005613 +P 4.3875 5.85082 1.7014 3.036625 -0.031475 11.005613 +P 1.4625 5.85027 1.86825 3.036625 -0.031475 11.005613 +P 4.3875 8.77582 4.87099 3.036625 -0.031475 11.005613 +8 +Lattice="5.85 5.8511 0.529010541 0.0 5.85 0.257251592 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5710242 stress="576.4666 -0.23716 -79.99612 -0.23716 -52.90132 -3.79046 -79.99612 -3.79046 478.87369" pbc="T T T" +In 0.0 0.0 0.0 2.466213 0.020088 -10.944833 +In 2.925 2.92555 3.18951 2.466213 0.020088 -10.944833 +In 0.0 2.925 3.05363 2.466213 0.020088 -10.944833 +In 2.925 5.85055 0.39313 2.466213 0.020088 -10.944833 +P 1.4625 2.92528 4.58407 -2.466213 -0.020088 10.944833 +P 4.3875 5.85082 1.92357 -2.466213 -0.020088 10.944833 +P 1.4625 5.85027 1.78769 -2.466213 -0.020088 10.944833 +P 4.3875 8.77582 4.9772 -2.466213 -0.020088 10.944833 +8 +Lattice="5.85 5.8511 0.086585028 0.0 5.85 0.043669319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83346821 stress="580.4592 0.13365 -12.54825 0.13365 -53.80133 -0.60191 -12.54825 -0.60191 473.46475" pbc="T T T" +In 0.0 0.0 0.0 0.389133 0.002915 -10.746451 +In 2.925 2.92555 2.96829 0.389133 0.002915 -10.746451 +In 0.0 2.925 2.94683 0.389133 0.002915 -10.746451 +In 2.925 5.85055 0.06513 0.389133 0.002915 -10.746451 +P 1.4625 2.92528 4.42006 -0.389133 -0.002915 10.746451 +P 4.3875 5.85082 1.53836 -0.389133 -0.002915 10.746451 +P 1.4625 5.85027 1.5169 -0.389133 -0.002915 10.746451 +P 4.3875 8.77582 4.48519 -0.389133 -0.002915 10.746451 +8 +Lattice="5.85 5.8511 0.54147675 0.0 5.85 0.336892323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66312623 stress="571.5039 -0.21183 -60.24068 -0.21183 -52.18257 -4.75071 -60.24068 -4.75071 478.91311" pbc="T T T" +In 0.0 0.0 0.0 1.853885 0.024225 -10.902969 +In 2.925 2.92555 3.19574 1.853885 0.024225 -10.902969 +In 0.0 2.925 3.09345 1.853885 0.024225 -10.902969 +In 2.925 5.85055 0.43918 1.853885 0.024225 -10.902969 +P 1.4625 2.92528 4.60709 -1.853885 -0.024225 10.902969 +P 4.3875 5.85082 1.95283 -1.853885 -0.024225 10.902969 +P 1.4625 5.85027 1.85054 -1.853885 -0.024225 10.902969 +P 4.3875 8.77582 5.04628 -1.853885 -0.024225 10.902969 +8 +Lattice="5.85 5.8511 0.214510409 0.0 5.85 0.349835274 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73537963 stress="568.09458 0.37811 39.82901 0.37811 -51.93589 -4.80208 39.82901 -4.80208 478.73273" pbc="T T T" +In 0.0 0.0 0.0 -1.224892 0.024177 -10.871089 +In 2.925 2.92555 3.03226 -1.224892 0.024177 -10.871089 +In 0.0 2.925 3.09992 -1.224892 0.024177 -10.871089 +In 2.925 5.85055 0.28217 -1.224892 0.024177 -10.871089 +P 1.4625 2.92528 4.52859 1.224892 -0.024177 10.871089 +P 4.3875 5.85082 1.71084 1.224892 -0.024177 10.871089 +P 1.4625 5.85027 1.7785 1.224892 -0.024177 10.871089 +P 4.3875 8.77582 4.81076 1.224892 -0.024177 10.871089 +8 +Lattice="5.85 5.8511 0.060304203 0.0 5.85 0.389841491 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44703354 stress="580.63823 0.76522 97.26777 0.76522 -52.19808 -5.55584 97.26777 -5.55584 479.95177" pbc="T T T" +In 0.0 0.0 0.0 -2.99726 0.026203 -10.996564 +In 2.925 2.92555 2.95515 -2.99726 0.026203 -10.996564 +In 0.0 2.925 3.11992 -2.99726 0.026203 -10.996564 +In 2.925 5.85055 0.22507 -2.99726 0.026203 -10.996564 +P 1.4625 2.92528 4.50004 2.99726 -0.026203 10.996564 +P 4.3875 5.85082 1.60519 2.99726 -0.026203 10.996564 +P 1.4625 5.85027 1.76996 2.99726 -0.026203 10.996564 +P 4.3875 8.77582 4.72511 2.99726 -0.026203 10.996564 +8 +Lattice="5.85 5.8511 0.172066201 0.0 5.85 0.252264369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78257673 stress="567.003 0.25089 23.56188 0.25089 -52.45984 -3.55996 23.56188 -3.55996 478.05704" pbc="T T T" +In 0.0 0.0 0.0 -0.725246 0.019165 -10.850983 +In 2.925 2.92555 3.01103 -0.725246 0.019165 -10.850983 +In 0.0 2.925 3.05113 -0.725246 0.019165 -10.850983 +In 2.925 5.85055 0.21217 -0.725246 0.019165 -10.850983 +P 1.4625 2.92528 4.49358 0.725246 -0.019165 10.850983 +P 4.3875 5.85082 1.65462 0.725246 -0.019165 10.850983 +P 1.4625 5.85027 1.69471 0.725246 -0.019165 10.850983 +P 4.3875 8.77582 4.70575 0.725246 -0.019165 10.850983 +8 +Lattice="5.85 5.8511 0.281697175 0.0 5.85 0.030707951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61757155 stress="575.31924 0.09747 -73.74749 0.09747 -53.43996 -0.47486 -73.74749 -0.47486 478.15291" pbc="T T T" +In 0.0 0.0 0.0 2.275823 0.002999 -10.927245 +In 2.925 2.92555 3.06585 2.275823 0.002999 -10.927245 +In 0.0 2.925 2.94035 2.275823 0.002999 -10.927245 +In 2.925 5.85055 0.1562 2.275823 0.002999 -10.927245 +P 1.4625 2.92528 4.4656 -2.275823 -0.002999 10.927245 +P 4.3875 5.85082 1.68145 -2.275823 -0.002999 10.927245 +P 1.4625 5.85027 1.55596 -2.275823 -0.002999 10.927245 +P 4.3875 8.77582 4.6218 -2.275823 -0.002999 10.927245 +8 +Lattice="5.85 5.8511 0.581563136 0.0 5.85 0.02088656 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8248249 stress="611.16884 0.08109 -165.69416 0.08109 -55.14079 -0.36971 -165.69416 -0.36971 480.893" pbc="T T T" +In 0.0 0.0 0.0 5.155841 0.002448 -11.274538 +In 2.925 2.92555 3.21578 5.155841 0.002448 -11.274538 +In 0.0 2.925 2.93544 5.155841 0.002448 -11.274538 +In 2.925 5.85055 0.30122 5.155841 0.002448 -11.274538 +P 1.4625 2.92528 4.53811 -5.155841 -0.002448 11.274538 +P 4.3875 5.85082 1.90389 -5.155841 -0.002448 11.274538 +P 1.4625 5.85027 1.62356 -5.155841 -0.002448 11.274538 +P 4.3875 8.77582 4.83934 -5.155841 -0.002448 11.274538 +8 +Lattice="5.85 5.8511 0.324791912 0.0 5.85 0.372381306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78290949 stress="565.69401 0.22776 14.00533 0.22776 -51.6578 -5.03978 14.00533 -5.03978 478.70477" pbc="T T T" +In 0.0 0.0 0.0 -0.430517 0.025063 -10.85012 +In 2.925 2.92555 3.0874 -0.430517 0.025063 -10.85012 +In 0.0 2.925 3.11119 -0.430517 0.025063 -10.85012 +In 2.925 5.85055 0.34859 -0.430517 0.025063 -10.85012 +P 1.4625 2.92528 4.56179 0.430517 -0.025063 10.85012 +P 4.3875 5.85082 1.79919 0.430517 -0.025063 10.85012 +P 1.4625 5.85027 1.82298 0.430517 -0.025063 10.85012 +P 4.3875 8.77582 4.91038 0.430517 -0.025063 10.85012 +8 +Lattice="5.85 5.8511 0.656285362 0.0 5.85 0.48409204 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68225296 stress="568.6694 -0.2174 -50.87215 -0.2174 -50.83722 -6.58614 -50.87215 -6.58614 479.7689" pbc="T T T" +In 0.0 0.0 0.0 1.560282 0.030318 -10.894653 +In 2.925 2.92555 3.25314 1.560282 0.030318 -10.894653 +In 0.0 2.925 3.16705 1.560282 0.030318 -10.894653 +In 2.925 5.85055 0.57019 1.560282 0.030318 -10.894653 +P 1.4625 2.92528 4.67259 -1.560282 -0.030318 10.894653 +P 4.3875 5.85082 2.07574 -1.560282 -0.030318 10.894653 +P 1.4625 5.85027 1.98964 -1.560282 -0.030318 10.894653 +P 4.3875 8.77582 5.24278 -1.560282 -0.030318 10.894653 +8 +Lattice="5.85 5.8511 0.3927339 0.0 5.85 0.688802318 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46229665 stress="574.90769 0.78886 88.2038 0.78886 -48.71416 -10.00289 88.2038 -10.00289 482.22038" pbc="T T T" +In 0.0 0.0 0.0 -2.69402 0.044452 -10.991221 +In 2.925 2.92555 3.12137 -2.69402 0.044452 -10.991221 +In 0.0 2.925 3.2694 -2.69402 0.044452 -10.991221 +In 2.925 5.85055 0.54077 -2.69402 0.044452 -10.991221 +P 1.4625 2.92528 4.65788 2.69402 -0.044452 10.991221 +P 4.3875 5.85082 1.92925 2.69402 -0.044452 10.991221 +P 1.4625 5.85027 2.07729 2.69402 -0.044452 10.991221 +P 4.3875 8.77582 5.19865 2.69402 -0.044452 10.991221 +8 +Lattice="5.85 5.8511 0.662679499 0.0 5.85 0.244978461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.2553917 stress="590.87048 -0.40679 -123.23582 -0.40679 -53.64638 -3.77245 -123.23582 -3.77245 479.89546" pbc="T T T" +In 0.0 0.0 0.0 3.811377 0.019088 -11.083403 +In 2.925 2.92555 3.25634 3.811377 0.019088 -11.083403 +In 0.0 2.925 3.04749 3.811377 0.019088 -11.083403 +In 2.925 5.85055 0.45383 3.811377 0.019088 -11.083403 +P 1.4625 2.92528 4.61441 -3.811377 -0.019088 11.083403 +P 4.3875 5.85082 2.02075 -3.811377 -0.019088 11.083403 +P 1.4625 5.85027 1.8119 -3.811377 -0.019088 11.083403 +P 4.3875 8.77582 5.06824 -3.811377 -0.019088 11.083403 +8 +Lattice="5.85 5.8511 0.617714446 0.0 5.85 0.503704713 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73163332 stress="566.16888 -0.09476 -33.69451 -0.09476 -50.54058 -6.76558 -33.69451 -6.76558 479.75178" pbc="T T T" +In 0.0 0.0 0.0 1.03236 0.030615 -10.873563 +In 2.925 2.92555 3.23386 1.03236 0.030615 -10.873563 +In 0.0 2.925 3.17685 1.03236 0.030615 -10.873563 +In 2.925 5.85055 0.56071 1.03236 0.030615 -10.873563 +P 1.4625 2.92528 4.66785 -1.03236 -0.030615 10.873563 +P 4.3875 5.85082 2.05171 -1.03236 -0.030615 10.873563 +P 1.4625 5.85027 1.99471 -1.03236 -0.030615 10.873563 +P 4.3875 8.77582 5.22856 -1.03236 -0.030615 10.873563 +8 +Lattice="5.85 5.8511 0.11092763 0.0 5.85 0.141487881 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80788792 stress="566.59985 0.16428 8.96797 0.16428 -52.81966 -2.07401 8.96797 -2.07401 477.52801" pbc="T T T" +In 0.0 0.0 0.0 -0.276181 0.011669 -10.840658 +In 2.925 2.92555 2.98046 -0.276181 0.011669 -10.840658 +In 0.0 2.925 2.99574 -0.276181 0.011669 -10.840658 +In 2.925 5.85055 0.12621 -0.276181 0.011669 -10.840658 +P 1.4625 2.92528 4.4506 0.276181 -0.011669 10.840658 +P 4.3875 5.85082 1.58107 0.276181 -0.011669 10.840658 +P 1.4625 5.85027 1.59635 0.276181 -0.011669 10.840658 +P 4.3875 8.77582 4.57681 0.276181 -0.011669 10.840658 +8 +Lattice="5.85 5.8511 0.322510901 0.0 5.85 0.158673061 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72603215 stress="570.15356 -0.01275 -48.09952 -0.01275 -52.97424 -2.35349 -48.09952 -2.35349 477.91265" pbc="T T T" +In 0.0 0.0 0.0 1.482872 0.013289 -10.877426 +In 2.925 2.92555 3.08626 1.482872 0.013289 -10.877426 +In 0.0 2.925 3.00434 1.482872 0.013289 -10.877426 +In 2.925 5.85055 0.24059 1.482872 0.013289 -10.877426 +P 1.4625 2.92528 4.5078 -1.482872 -0.013289 10.877426 +P 4.3875 5.85082 1.74405 -1.482872 -0.013289 10.877426 +P 1.4625 5.85027 1.66213 -1.482872 -0.013289 10.877426 +P 4.3875 8.77582 4.74839 -1.482872 -0.013289 10.877426 +8 +Lattice="5.85 5.8511 0.013566207 0.0 5.85 0.09410403 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79275448 stress="567.42718 0.18479 23.62025 0.18479 -52.95092 -1.39952 23.62025 -1.39952 477.47685" pbc="T T T" +In 0.0 0.0 0.0 -0.728076 0.007865 -10.847835 +In 2.925 2.92555 2.93178 -0.728076 0.007865 -10.847835 +In 0.0 2.925 2.97205 -0.728076 0.007865 -10.847835 +In 2.925 5.85055 0.05384 -0.728076 0.007865 -10.847835 +P 1.4625 2.92528 4.41442 0.728076 -0.007865 10.847835 +P 4.3875 5.85082 1.4962 0.728076 -0.007865 10.847835 +P 1.4625 5.85027 1.53647 0.728076 -0.007865 10.847835 +P 4.3875 8.77582 4.46825 0.728076 -0.007865 10.847835 +8 +Lattice="5.85 5.8511 0.440629512 0.0 5.85 0.141310337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53031454 stress="579.00018 -0.09822 -88.05973 -0.09822 -53.47616 -2.17378 -88.05973 -2.17378 478.66115" pbc="T T T" +In 0.0 0.0 0.0 2.718165 0.012135 -10.965074 +In 2.925 2.92555 3.14531 2.718165 0.012135 -10.965074 +In 0.0 2.925 2.99566 2.718165 0.012135 -10.965074 +In 2.925 5.85055 0.29097 2.718165 0.012135 -10.965074 +P 1.4625 2.92528 4.53298 -2.718165 -0.012135 10.965074 +P 4.3875 5.85082 1.8283 -2.718165 -0.012135 10.965074 +P 1.4625 5.85027 1.67864 -2.718165 -0.012135 10.965074 +P 4.3875 8.77582 4.82395 -2.718165 -0.012135 10.965074 +8 +Lattice="5.85 5.8511 0.302258219 0.0 5.85 0.081206861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66074621 stress="573.32619 0.03507 -64.9237 0.03507 -53.29283 -1.23929 -64.9237 -1.23929 478.0171" pbc="T T T" +In 0.0 0.0 0.0 2.002863 0.007281 -10.9075 +In 2.925 2.92555 3.07613 2.002863 0.007281 -10.9075 +In 0.0 2.925 2.9656 2.002863 0.007281 -10.9075 +In 2.925 5.85055 0.19173 2.002863 0.007281 -10.9075 +P 1.4625 2.92528 4.48337 -2.002863 -0.007281 10.9075 +P 4.3875 5.85082 1.7095 -2.002863 -0.007281 10.9075 +P 1.4625 5.85027 1.59897 -2.002863 -0.007281 10.9075 +P 4.3875 8.77582 4.6751 -2.002863 -0.007281 10.9075 +8 +Lattice="5.85 5.8511 0.388314573 0.0 5.85 0.655597398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52078574 stress="572.9556 0.72394 79.49734 0.72394 -49.08543 -9.34345 79.49734 -9.34345 481.72501" pbc="T T T" +In 0.0 0.0 0.0 -2.429586 0.041186 -10.966273 +In 2.925 2.92555 3.11916 -2.429586 0.041186 -10.966273 +In 0.0 2.925 3.2528 -2.429586 0.041186 -10.966273 +In 2.925 5.85055 0.52196 -2.429586 0.041186 -10.966273 +P 1.4625 2.92528 4.64848 2.429586 -0.041186 10.966273 +P 4.3875 5.85082 1.91764 2.429586 -0.041186 10.966273 +P 1.4625 5.85027 2.05128 2.429586 -0.041186 10.966273 +P 4.3875 8.77582 5.17043 2.429586 -0.041186 10.966273 +8 +Lattice="5.85 5.8511 0.438717676 0.0 5.85 0.224969866 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66222276 stress="572.6122 -0.12761 -62.83845 -0.12761 -52.8655 -3.30116 -62.83845 -3.30116 478.39968" pbc="T T T" +In 0.0 0.0 0.0 1.936698 0.01801 -10.904988 +In 2.925 2.92555 3.14436 1.936698 0.01801 -10.904988 +In 0.0 2.925 3.03748 1.936698 0.01801 -10.904988 +In 2.925 5.85055 0.33184 1.936698 0.01801 -10.904988 +P 1.4625 2.92528 4.55342 -1.936698 -0.01801 10.904988 +P 4.3875 5.85082 1.84778 -1.936698 -0.01801 10.904988 +P 1.4625 5.85027 1.74091 -1.936698 -0.01801 10.904988 +P 4.3875 8.77582 4.88527 -1.936698 -0.01801 10.904988 +8 +Lattice="5.85 5.8511 0.167004912 0.0 5.85 0.668058967 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94740908 stress="598.10011 1.42425 149.30802 1.42425 -49.83807 -10.63158 149.30802 -10.63158 483.70006" pbc="T T T" +In 0.0 0.0 0.0 -4.59797 0.049815 -11.206373 +In 2.925 2.92555 3.0085 -4.59797 0.049815 -11.206373 +In 0.0 2.925 3.25903 -4.59797 0.049815 -11.206373 +In 2.925 5.85055 0.41753 -4.59797 0.049815 -11.206373 +P 1.4625 2.92528 4.59627 4.59797 -0.049815 11.206373 +P 4.3875 5.85082 1.75477 4.59797 -0.049815 11.206373 +P 1.4625 5.85027 2.0053 4.59797 -0.049815 11.206373 +P 4.3875 8.77582 5.0138 4.59797 -0.049815 11.206373 +8 +Lattice="5.85 5.8511 0.574299059 0.0 5.85 0.479209313 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7476613 stress="565.82317 -0.05311 -28.07869 -0.05311 -50.76101 -6.42284 -28.07869 -6.42284 479.52124" pbc="T T T" +In 0.0 0.0 0.0 0.860754 0.029492 -10.866271 +In 2.925 2.92555 3.21215 0.860754 0.029492 -10.866271 +In 0.0 2.925 3.1646 0.860754 0.029492 -10.866271 +In 2.925 5.85055 0.52675 0.860754 0.029492 -10.866271 +P 1.4625 2.92528 4.65088 -0.860754 -0.029492 10.866271 +P 4.3875 5.85082 2.01303 -0.860754 -0.029492 10.866271 +P 1.4625 5.85027 1.96548 -0.860754 -0.029492 10.866271 +P 4.3875 8.77582 5.17763 -0.860754 -0.029492 10.866271 +8 +Lattice="5.85 5.8511 0.6922471 0.0 5.85 0.105474716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72800147 stress="615.54099 -0.19139 -173.49359 -0.19139 -55.22953 -1.75658 -173.49359 -1.75658 481.19062" pbc="T T T" +In 0.0 0.0 0.0 5.405047 0.008617 -11.314768 +In 2.925 2.92555 3.27112 5.405047 0.008617 -11.314768 +In 0.0 2.925 2.97774 5.405047 0.008617 -11.314768 +In 2.925 5.85055 0.39886 5.405047 0.008617 -11.314768 +P 1.4625 2.92528 4.58693 -5.405047 -0.008617 11.314768 +P 4.3875 5.85082 2.00805 -5.405047 -0.008617 11.314768 +P 1.4625 5.85027 1.71467 -5.405047 -0.008617 11.314768 +P 4.3875 8.77582 4.98579 -5.405047 -0.008617 11.314768 +8 +Lattice="5.85 5.8511 0.145605878 0.0 5.85 0.450800887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48743544 stress="577.94818 0.76937 90.17233 0.76937 -51.54728 -6.33819 90.17233 -6.33819 480.20209" pbc="T T T" +In 0.0 0.0 0.0 -2.774339 0.02915 -10.978566 +In 2.925 2.92555 2.9978 -2.774339 0.02915 -10.978566 +In 0.0 2.925 3.1504 -2.774339 0.02915 -10.978566 +In 2.925 5.85055 0.2982 -2.774339 0.02915 -10.978566 +P 1.4625 2.92528 4.5366 2.774339 -0.02915 10.978566 +P 4.3875 5.85082 1.6844 2.774339 -0.02915 10.978566 +P 1.4625 5.85027 1.837 2.774339 -0.02915 10.978566 +P 4.3875 8.77582 4.83481 2.774339 -0.02915 10.978566 +8 +Lattice="5.85 5.8511 0.44939177 0.0 5.85 0.305250408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73260237 stress="568.73031 -0.09146 -42.38861 -0.09146 -52.25324 -4.28964 -42.38861 -4.28964 478.50216" pbc="T T T" +In 0.0 0.0 0.0 1.304565 0.022471 -10.872685 +In 2.925 2.92555 3.1497 1.304565 0.022471 -10.872685 +In 0.0 2.925 3.07763 1.304565 0.022471 -10.872685 +In 2.925 5.85055 0.37732 1.304565 0.022471 -10.872685 +P 1.4625 2.92528 4.57616 -1.304565 -0.022471 10.872685 +P 4.3875 5.85082 1.87586 -1.304565 -0.022471 10.872685 +P 1.4625 5.85027 1.80379 -1.304565 -0.022471 10.872685 +P 4.3875 8.77582 4.95348 -1.304565 -0.022471 10.872685 +8 +Lattice="5.85 5.8511 0.108903314 0.0 5.85 0.447183613 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42087555 stress="581.01585 0.84098 99.97627 0.84098 -51.71288 -6.35997 99.97627 -6.35997 480.39537" pbc="T T T" +In 0.0 0.0 0.0 -3.078368 0.029155 -11.007267 +In 2.925 2.92555 2.97945 -3.078368 0.029155 -11.007267 +In 0.0 2.925 3.14859 -3.078368 0.029155 -11.007267 +In 2.925 5.85055 0.27804 -3.078368 0.029155 -11.007267 +P 1.4625 2.92528 4.52652 3.078368 -0.029155 11.007267 +P 4.3875 5.85082 1.65597 3.078368 -0.029155 11.007267 +P 1.4625 5.85027 1.82511 3.078368 -0.029155 11.007267 +P 4.3875 8.77582 4.80457 3.078368 -0.029155 11.007267 +8 +Lattice="5.85 5.8511 0.529526262 0.0 5.85 0.493062479 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76983836 stress="564.63146 0.06732 -10.77511 0.06732 -50.57634 -6.56092 -10.77511 -6.56092 479.54955" pbc="T T T" +In 0.0 0.0 0.0 0.329913 0.029732 -10.856862 +In 2.925 2.92555 3.18976 0.329913 0.029732 -10.856862 +In 0.0 2.925 3.17153 0.329913 0.029732 -10.856862 +In 2.925 5.85055 0.51129 0.329913 0.029732 -10.856862 +P 1.4625 2.92528 4.64315 -0.329913 -0.029732 10.856862 +P 4.3875 5.85082 1.98291 -0.329913 -0.029732 10.856862 +P 1.4625 5.85027 1.96468 -0.329913 -0.029732 10.856862 +P 4.3875 8.77582 5.15444 -0.329913 -0.029732 10.856862 +8 +Lattice="5.85 5.8511 0.054572653 0.0 5.85 0.576942378 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89784223 stress="602.27308 1.45814 155.21702 1.45814 -51.17322 -9.06188 155.21702 -9.06188 483.04247" pbc="T T T" +In 0.0 0.0 0.0 -4.79694 0.041686 -11.228375 +In 2.925 2.92555 2.95229 -4.79694 0.041686 -11.228375 +In 0.0 2.925 3.21347 -4.79694 0.041686 -11.228375 +In 2.925 5.85055 0.31576 -4.79694 0.041686 -11.228375 +P 1.4625 2.92528 4.54538 4.79694 -0.041686 11.228375 +P 4.3875 5.85082 1.64767 4.79694 -0.041686 11.228375 +P 1.4625 5.85027 1.90885 4.79694 -0.041686 11.228375 +P 4.3875 8.77582 4.86114 4.79694 -0.041686 11.228375 +8 +Lattice="5.85 5.8511 0.253541468 0.0 5.85 0.433072516 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68139514 stress="569.44674 0.496 52.95267 0.496 -51.34009 -5.89093 52.95267 -5.89093 479.42403" pbc="T T T" +In 0.0 0.0 0.0 -1.626745 0.027743 -10.89459 +In 2.925 2.92555 3.05177 -1.626745 0.027743 -10.89459 +In 0.0 2.925 3.14154 -1.626745 0.027743 -10.89459 +In 2.925 5.85055 0.34331 -1.626745 0.027743 -10.89459 +P 1.4625 2.92528 4.55915 1.626745 -0.027743 10.89459 +P 4.3875 5.85082 1.76092 1.626745 -0.027743 10.89459 +P 1.4625 5.85027 1.85069 1.626745 -0.027743 10.89459 +P 4.3875 8.77582 4.90246 1.626745 -0.027743 10.89459 +8 +Lattice="5.85 5.8511 0.264395341 0.0 5.85 0.271836668 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80064764 stress="566.01967 0.15008 2.19249 0.15008 -52.30947 -3.80207 2.19249 -3.80207 478.08765" pbc="T T T" +In 0.0 0.0 0.0 -0.067326 0.020327 -10.842746 +In 2.925 2.92555 3.0572 -0.067326 0.020327 -10.842746 +In 0.0 2.925 3.06092 -0.067326 0.020327 -10.842746 +In 2.925 5.85055 0.26812 -0.067326 0.020327 -10.842746 +P 1.4625 2.92528 4.52156 0.067326 -0.020327 10.842746 +P 4.3875 5.85082 1.72876 0.067326 -0.020327 10.842746 +P 1.4625 5.85027 1.73248 0.067326 -0.020327 10.842746 +P 4.3875 8.77582 4.78967 0.067326 -0.020327 10.842746 +8 +Lattice="5.85 5.8511 0.554672084 0.0 5.85 0.610914458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74504884 stress="563.86414 0.25608 16.67136 0.25608 -49.27355 -8.20899 16.67136 -8.20899 480.5788" pbc="T T T" +In 0.0 0.0 0.0 -0.50945 0.03507 -10.870167 +In 2.925 2.92555 3.20234 -0.50945 0.03507 -10.870167 +In 0.0 2.925 3.23046 -0.50945 0.03507 -10.870167 +In 2.925 5.85055 0.58279 -0.50945 0.03507 -10.870167 +P 1.4625 2.92528 4.6789 0.50945 -0.03507 10.870167 +P 4.3875 5.85082 2.03123 0.50945 -0.03507 10.870167 +P 1.4625 5.85027 2.05935 0.50945 -0.03507 10.870167 +P 4.3875 8.77582 5.26169 0.50945 -0.03507 10.870167 +8 +Lattice="5.85 5.8511 0.285210353 0.0 5.85 0.063286213 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66005422 stress="573.39241 0.05844 -65.17806 0.05844 -53.31228 -0.96877 -65.17806 -0.96877 478.00168" pbc="T T T" +In 0.0 0.0 0.0 2.010791 0.005787 -10.90793 +In 2.925 2.92555 3.06761 2.010791 0.005787 -10.90793 +In 0.0 2.925 2.95664 2.010791 0.005787 -10.90793 +In 2.925 5.85055 0.17425 2.010791 0.005787 -10.90793 +P 1.4625 2.92528 4.47462 -2.010791 -0.005787 10.90793 +P 4.3875 5.85082 1.69223 -2.010791 -0.005787 10.90793 +P 1.4625 5.85027 1.58127 -2.010791 -0.005787 10.90793 +P 4.3875 8.77582 4.64887 -2.010791 -0.005787 10.90793 +8 +Lattice="5.85 5.8511 0.14993105 0.0 5.85 0.247439083 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77340211 stress="567.44982 0.27314 28.64642 0.27314 -52.50773 -3.50362 28.64642 -3.50362 478.06781" pbc="T T T" +In 0.0 0.0 0.0 -0.881917 0.018863 -10.855134 +In 2.925 2.92555 2.99997 -0.881917 0.018863 -10.855134 +In 0.0 2.925 3.04872 -0.881917 0.018863 -10.855134 +In 2.925 5.85055 0.19869 -0.881917 0.018863 -10.855134 +P 1.4625 2.92528 4.48684 0.881917 -0.018863 10.855134 +P 4.3875 5.85082 1.63681 0.881917 -0.018863 10.855134 +P 1.4625 5.85027 1.68556 0.881917 -0.018863 10.855134 +P 4.3875 8.77582 4.68553 0.881917 -0.018863 10.855134 +8 +Lattice="5.85 5.8511 0.143978 0.0 5.85 0.415734705 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55295657 stress="575.48867 0.67219 80.1993 0.67219 -51.75169 -5.80071 80.1993 -5.80071 479.75962" pbc="T T T" +In 0.0 0.0 0.0 -2.467504 0.027311 -10.950391 +In 2.925 2.92555 2.99699 -2.467504 0.027311 -10.950391 +In 0.0 2.925 3.13287 -2.467504 0.027311 -10.950391 +In 2.925 5.85055 0.27986 -2.467504 0.027311 -10.950391 +P 1.4625 2.92528 4.52743 2.467504 -0.027311 10.950391 +P 4.3875 5.85082 1.67442 2.467504 -0.027311 10.950391 +P 1.4625 5.85027 1.8103 2.467504 -0.027311 10.950391 +P 4.3875 8.77582 4.80728 2.467504 -0.027311 10.950391 +8 +Lattice="5.85 5.8511 0.166716646 0.0 5.85 0.505635809 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41070213 stress="580.54049 0.88645 100.31425 0.88645 -51.12547 -7.20933 100.31425 -7.20933 480.8422" pbc="T T T" +In 0.0 0.0 0.0 -3.085069 0.032503 -11.011463 +In 2.925 2.92555 3.00836 -3.085069 0.032503 -11.011463 +In 0.0 2.925 3.17782 -3.085069 0.032503 -11.011463 +In 2.925 5.85055 0.33618 -3.085069 0.032503 -11.011463 +P 1.4625 2.92528 4.55559 3.085069 -0.032503 11.011463 +P 4.3875 5.85082 1.71395 3.085069 -0.032503 11.011463 +P 1.4625 5.85027 1.88341 3.085069 -0.032503 11.011463 +P 4.3875 8.77582 4.89176 3.085069 -0.032503 11.011463 +8 +Lattice="5.85 5.8511 0.637795714 0.0 5.85 0.0958839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88856291 stress="608.19461 -0.13858 -160.11317 -0.13858 -54.9379 -1.58547 -160.11317 -1.58547 480.73252" pbc="T T T" +In 0.0 0.0 0.0 4.977505 0.00816 -11.246197 +In 2.925 2.92555 3.2439 4.977505 0.00816 -11.246197 +In 0.0 2.925 2.97294 4.977505 0.00816 -11.246197 +In 2.925 5.85055 0.36684 4.977505 0.00816 -11.246197 +P 1.4625 2.92528 4.57092 -4.977505 -0.00816 11.246197 +P 4.3875 5.85082 1.96482 -4.977505 -0.00816 11.246197 +P 1.4625 5.85027 1.69386 -4.977505 -0.00816 11.246197 +P 4.3875 8.77582 4.93776 -4.977505 -0.00816 11.246197 +8 +Lattice="5.85 5.8511 0.312826187 0.0 5.85 0.047921915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59477836 stress="576.32667 0.069 -77.85719 0.069 -53.48128 -0.74258 -77.85719 -0.74258 478.2633" pbc="T T T" +In 0.0 0.0 0.0 2.402946 0.004478 -10.937388 +In 2.925 2.92555 3.08141 2.402946 0.004478 -10.937388 +In 0.0 2.925 2.94896 2.402946 0.004478 -10.937388 +In 2.925 5.85055 0.18037 2.402946 0.004478 -10.937388 +P 1.4625 2.92528 4.47769 -2.402946 -0.004478 10.937388 +P 4.3875 5.85082 1.7091 -2.402946 -0.004478 10.937388 +P 1.4625 5.85027 1.57665 -2.402946 -0.004478 10.937388 +P 4.3875 8.77582 4.65806 -2.402946 -0.004478 10.937388 +8 +Lattice="5.85 5.8511 0.19229825 0.0 5.85 0.669487097 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02137446 stress="594.7759 1.34135 142.18435 1.34135 -49.70426 -10.52858 142.18435 -10.52858 483.48465" pbc="T T T" +In 0.0 0.0 0.0 -4.373526 0.049063 -11.175587 +In 2.925 2.92555 3.02115 -4.373526 0.049063 -11.175587 +In 0.0 2.925 3.25974 -4.373526 0.049063 -11.175587 +In 2.925 5.85055 0.43089 -4.373526 0.049063 -11.175587 +P 1.4625 2.92528 4.60295 4.373526 -0.049063 11.175587 +P 4.3875 5.85082 1.7741 4.373526 -0.049063 11.175587 +P 1.4625 5.85027 2.01269 4.373526 -0.049063 11.175587 +P 4.3875 8.77582 5.03384 4.373526 -0.049063 11.175587 +8 +Lattice="5.85 5.8511 0.348001524 0.0 5.85 0.469937112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7307373 stress="566.71281 0.3892 35.98113 0.3892 -50.88628 -6.304 35.98113 -6.304 479.51074" pbc="T T T" +In 0.0 0.0 0.0 -1.104172 0.028949 -10.873437 +In 2.925 2.92555 3.099 -1.104172 0.028949 -10.873437 +In 0.0 2.925 3.15997 -1.104172 0.028949 -10.873437 +In 2.925 5.85055 0.40897 -1.104172 0.028949 -10.873437 +P 1.4625 2.92528 4.59198 1.104172 -0.028949 10.873437 +P 4.3875 5.85082 1.84099 1.104172 -0.028949 10.873437 +P 1.4625 5.85027 1.90195 1.104172 -0.028949 10.873437 +P 4.3875 8.77582 5.00095 1.104172 -0.028949 10.873437 +8 +Lattice="5.85 5.8511 0.677831556 0.0 5.85 0.200380349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09027425 stress="598.6655 -0.37284 -140.96476 -0.37284 -54.21194 -3.17545 -140.96476 -3.17545 480.27716" pbc="T T T" +In 0.0 0.0 0.0 4.369402 0.015909 -11.156383 +In 2.925 2.92555 3.26392 4.369402 0.015909 -11.156383 +In 0.0 2.925 3.02519 4.369402 0.015909 -11.156383 +In 2.925 5.85055 0.43911 4.369402 0.015909 -11.156383 +P 1.4625 2.92528 4.60705 -4.369402 -0.015909 11.156383 +P 4.3875 5.85082 2.02097 -4.369402 -0.015909 11.156383 +P 1.4625 5.85027 1.78224 -4.369402 -0.015909 11.156383 +P 4.3875 8.77582 5.04616 -4.369402 -0.015909 11.156383 +8 +Lattice="5.85 5.8511 0.342401471 0.0 5.85 0.343346029 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79335343 stress="565.58056 0.14259 0.2798 0.14259 -51.85695 -4.6848 0.2798 -4.6848 478.50003" pbc="T T T" +In 0.0 0.0 0.0 -0.008605 0.023863 -10.845573 +In 2.925 2.92555 3.0962 -0.008605 0.023863 -10.845573 +In 0.0 2.925 3.09667 -0.008605 0.023863 -10.845573 +In 2.925 5.85055 0.34287 -0.008605 0.023863 -10.845573 +P 1.4625 2.92528 4.55894 0.008605 -0.023863 10.845573 +P 4.3875 5.85082 1.80514 0.008605 -0.023863 10.845573 +P 1.4625 5.85027 1.80561 0.008605 -0.023863 10.845573 +P 4.3875 8.77582 4.90181 0.008605 -0.023863 10.845573 +8 +Lattice="5.85 5.8511 0.323685981 0.0 5.85 0.53238571 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63120248 stress="570.2116 0.58395 61.74646 0.58395 -50.41847 -7.28422 61.74646 -7.28422 480.3069" pbc="T T T" +In 0.0 0.0 0.0 -1.893068 0.032469 -10.917283 +In 2.925 2.92555 3.08684 -1.893068 0.032469 -10.917283 +In 0.0 2.925 3.19119 -1.893068 0.032469 -10.917283 +In 2.925 5.85055 0.42804 -1.893068 0.032469 -10.917283 +P 1.4625 2.92528 4.60152 1.893068 -0.032469 10.917283 +P 4.3875 5.85082 1.83836 1.893068 -0.032469 10.917283 +P 1.4625 5.85027 1.94271 1.893068 -0.032469 10.917283 +P 4.3875 8.77582 5.02955 1.893068 -0.032469 10.917283 +8 +Lattice="5.85 5.8511 0.226728012 0.0 5.85 0.411361441 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6784368 stress="569.87639 0.49727 54.43322 0.49727 -51.54441 -5.61887 54.43322 -5.61887 479.2958" pbc="T T T" +In 0.0 0.0 0.0 -1.672971 0.026884 -10.895826 +In 2.925 2.92555 3.03836 -1.672971 0.026884 -10.895826 +In 0.0 2.925 3.13068 -1.672971 0.026884 -10.895826 +In 2.925 5.85055 0.31904 -1.672971 0.026884 -10.895826 +P 1.4625 2.92528 4.54702 1.672971 -0.026884 10.895826 +P 4.3875 5.85082 1.73539 1.672971 -0.026884 10.895826 +P 1.4625 5.85027 1.8277 1.672971 -0.026884 10.895826 +P 4.3875 8.77582 4.86607 1.672971 -0.026884 10.895826 +8 +Lattice="5.85 5.8511 0.631610037 0.0 5.85 0.632187383 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75114728 stress="563.22761 0.1419 0.16263 0.1419 -48.98871 -8.50894 0.16263 -8.50894 480.74634" pbc="T T T" +In 0.0 0.0 0.0 -0.005323 0.036121 -10.868108 +In 2.925 2.92555 3.24081 -0.005323 0.036121 -10.868108 +In 0.0 2.925 3.24109 -0.005323 0.036121 -10.868108 +In 2.925 5.85055 0.6319 -0.005323 0.036121 -10.868108 +P 1.4625 2.92528 4.70345 0.005323 -0.036121 10.868108 +P 4.3875 5.85082 2.09425 0.005323 -0.036121 10.868108 +P 1.4625 5.85027 2.09454 0.005323 -0.036121 10.868108 +P 4.3875 8.77582 5.33535 0.005323 -0.036121 10.868108 +8 +Lattice="5.85 5.8511 0.340907306 0.0 5.85 0.158411282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70583195 stress="571.05854 -0.02887 -53.59076 -0.02887 -53.0205 -2.35866 -53.59076 -2.35866 477.99883" pbc="T T T" +In 0.0 0.0 0.0 1.652248 0.013336 -10.886466 +In 2.925 2.92555 3.09545 1.652248 0.013336 -10.886466 +In 0.0 2.925 3.00421 1.652248 0.013336 -10.886466 +In 2.925 5.85055 0.24966 1.652248 0.013336 -10.886466 +P 1.4625 2.92528 4.51233 -1.652248 -0.013336 10.886466 +P 4.3875 5.85082 1.75778 -1.652248 -0.013336 10.886466 +P 1.4625 5.85027 1.66654 -1.652248 -0.013336 10.886466 +P 4.3875 8.77582 4.76199 -1.652248 -0.013336 10.886466 +8 +Lattice="5.85 5.8511 0.211649435 0.0 5.85 0.07674177 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75681641 stress="569.05859 0.07708 -39.57317 0.07708 -53.06585 -1.15419 -39.57317 -1.15419 477.59799" pbc="T T T" +In 0.0 0.0 0.0 1.220285 0.006795 -10.864183 +In 2.925 2.92555 3.03082 1.220285 0.006795 -10.864183 +In 0.0 2.925 2.96337 1.220285 0.006795 -10.864183 +In 2.925 5.85055 0.1442 1.220285 0.006795 -10.864183 +P 1.4625 2.92528 4.4596 -1.220285 -0.006795 10.864183 +P 4.3875 5.85082 1.64042 -1.220285 -0.006795 10.864183 +P 1.4625 5.85027 1.57297 -1.220285 -0.006795 10.864183 +P 4.3875 8.77582 4.60379 -1.220285 -0.006795 10.864183 +8 +Lattice="5.85 5.8511 0.168433738 0.0 5.85 0.130292398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80684013 stress="566.69 0.10769 -11.17842 0.10769 -52.84744 -1.91538 -11.17842 -1.91538 477.50206" pbc="T T T" +In 0.0 0.0 0.0 0.344664 0.010907 -10.841219 +In 2.925 2.92555 3.00922 0.344664 0.010907 -10.841219 +In 0.0 2.925 2.99015 0.344664 0.010907 -10.841219 +In 2.925 5.85055 0.14936 0.344664 0.010907 -10.841219 +P 1.4625 2.92528 4.46218 -0.344664 -0.010907 10.841219 +P 4.3875 5.85082 1.6214 -0.344664 -0.010907 10.841219 +P 1.4625 5.85027 1.60233 -0.344664 -0.010907 10.841219 +P 4.3875 8.77582 4.61154 -0.344664 -0.010907 10.841219 +8 +Lattice="5.85 5.8511 0.617039104 0.0 5.85 0.300581391 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4840621 stress="580.00137 -0.35827 -93.26727 -0.35827 -52.82168 -4.42035 -93.26727 -4.42035 479.36203" pbc="T T T" +In 0.0 0.0 0.0 2.876168 0.022579 -10.982142 +In 2.925 2.92555 3.23352 2.876168 0.022579 -10.982142 +In 0.0 2.925 3.07529 2.876168 0.022579 -10.982142 +In 2.925 5.85055 0.45881 2.876168 0.022579 -10.982142 +P 1.4625 2.92528 4.61691 -2.876168 -0.022579 10.982142 +P 4.3875 5.85082 2.00042 -2.876168 -0.022579 10.982142 +P 1.4625 5.85027 1.8422 -2.876168 -0.022579 10.982142 +P 4.3875 8.77582 5.07572 -2.876168 -0.022579 10.982142 +8 +Lattice="5.85 5.8511 0.117034971 0.0 5.85 0.341454369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63592691 stress="572.67435 0.52783 66.09943 0.52783 -52.20937 -4.77526 66.09943 -4.77526 479.03811" pbc="T T T" +In 0.0 0.0 0.0 -2.034672 0.023829 -10.914844 +In 2.925 2.92555 2.98352 -2.034672 0.023829 -10.914844 +In 0.0 2.925 3.09573 -2.034672 0.023829 -10.914844 +In 2.925 5.85055 0.22924 -2.034672 0.023829 -10.914844 +P 1.4625 2.92528 4.50212 2.034672 -0.023829 10.914844 +P 4.3875 5.85082 1.63564 2.034672 -0.023829 10.914844 +P 1.4625 5.85027 1.74785 2.034672 -0.023829 10.914844 +P 4.3875 8.77582 4.73137 2.034672 -0.023829 10.914844 +8 +Lattice="5.85 5.8511 0.282601375 0.0 5.85 0.162412899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76452336 stress="568.4302 0.02355 -35.26479 0.02355 -52.86777 -2.38714 -35.26479 -2.38714 477.772" pbc="T T T" +In 0.0 0.0 0.0 1.087077 0.013491 -10.860059 +In 2.925 2.92555 3.0663 1.087077 0.013491 -10.860059 +In 0.0 2.925 3.00621 1.087077 0.013491 -10.860059 +In 2.925 5.85055 0.22251 1.087077 0.013491 -10.860059 +P 1.4625 2.92528 4.49875 -1.087077 -0.013491 10.860059 +P 4.3875 5.85082 1.71505 -1.087077 -0.013491 10.860059 +P 1.4625 5.85027 1.65496 -1.087077 -0.013491 10.860059 +P 4.3875 8.77582 4.72126 -1.087077 -0.013491 10.860059 +8 +Lattice="5.85 5.8511 0.353912174 0.0 5.85 0.563257223 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62526181 stress="569.96784 0.5891 62.00417 0.5891 -50.07527 -7.73462 62.00417 -7.73462 480.57239" pbc="T T T" +In 0.0 0.0 0.0 -1.899264 0.034118 -10.920325 +In 2.925 2.92555 3.10196 -1.899264 0.034118 -10.920325 +In 0.0 2.925 3.20663 -1.899264 0.034118 -10.920325 +In 2.925 5.85055 0.45858 -1.899264 0.034118 -10.920325 +P 1.4625 2.92528 4.61679 1.899264 -0.034118 10.920325 +P 4.3875 5.85082 1.86875 1.899264 -0.034118 10.920325 +P 1.4625 5.85027 1.97342 1.899264 -0.034118 10.920325 +P 4.3875 8.77582 5.07538 1.899264 -0.034118 10.920325 +8 +Lattice="5.85 5.8511 0.623321391 0.0 5.85 0.493780964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72123383 stress="566.78156 -0.1267 -38.27283 -0.1267 -50.66483 -6.65347 -38.27283 -6.65347 479.71053" pbc="T T T" +In 0.0 0.0 0.0 1.173157 0.030333 -10.877894 +In 2.925 2.92555 3.23666 1.173157 0.030333 -10.877894 +In 0.0 2.925 3.17189 1.173157 0.030333 -10.877894 +In 2.925 5.85055 0.55855 1.173157 0.030333 -10.877894 +P 1.4625 2.92528 4.66678 -1.173157 -0.030333 10.877894 +P 4.3875 5.85082 2.05344 -1.173157 -0.030333 10.877894 +P 1.4625 5.85027 1.98867 -1.173157 -0.030333 10.877894 +P 4.3875 8.77582 5.22533 -1.173157 -0.030333 10.877894 +8 +Lattice="5.85 5.8511 0.566719425 0.0 5.85 0.577259446 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76046279 stress="563.74028 0.16323 3.11253 0.16323 -49.66019 -7.7029 3.11253 -7.7029 480.23933" pbc="T T T" +In 0.0 0.0 0.0 -0.095514 0.033299 -10.862725 +In 2.925 2.92555 3.20836 -0.095514 0.033299 -10.862725 +In 0.0 2.925 3.21363 -0.095514 0.033299 -10.862725 +In 2.925 5.85055 0.57199 -0.095514 0.033299 -10.862725 +P 1.4625 2.92528 4.67349 0.095514 -0.033299 10.862725 +P 4.3875 5.85082 2.03185 0.095514 -0.033299 10.862725 +P 1.4625 5.85027 2.03712 0.095514 -0.033299 10.862725 +P 4.3875 8.77582 5.24548 0.095514 -0.033299 10.862725 +8 +Lattice="5.85 5.8511 0.324446124 0.0 5.85 0.16776224 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.732629 stress="569.81666 -0.01398 -45.99864 -0.01398 -52.92841 -2.47782 -45.99864 -2.47782 477.91536" pbc="T T T" +In 0.0 0.0 0.0 1.417965 0.013949 -10.874359 +In 2.925 2.92555 3.08722 1.417965 0.013949 -10.874359 +In 0.0 2.925 3.00888 1.417965 0.013949 -10.874359 +In 2.925 5.85055 0.2461 1.417965 0.013949 -10.874359 +P 1.4625 2.92528 4.51055 -1.417965 -0.013949 10.874359 +P 4.3875 5.85082 1.74778 -1.417965 -0.013949 10.874359 +P 1.4625 5.85027 1.66943 -1.417965 -0.013949 10.874359 +P 4.3875 8.77582 4.75666 -1.417965 -0.013949 10.874359 +8 +Lattice="5.85 5.8511 0.417176421 0.0 5.85 0.04333863 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37603134 stress="586.1482 0.05504 -110.10246 0.05504 -53.98528 -0.69354 -110.10246 -0.69354 479.11405" pbc="T T T" +In 0.0 0.0 0.0 3.404135 0.004199 -11.034643 +In 2.925 2.92555 3.13359 3.404135 0.004199 -11.034643 +In 0.0 2.925 2.94667 3.404135 0.004199 -11.034643 +In 2.925 5.85055 0.23026 3.404135 0.004199 -11.034643 +P 1.4625 2.92528 4.50263 -3.404135 -0.004199 11.034643 +P 4.3875 5.85082 1.78622 -3.404135 -0.004199 11.034643 +P 1.4625 5.85027 1.5993 -3.404135 -0.004199 11.034643 +P 4.3875 8.77582 4.73289 -3.404135 -0.004199 11.034643 +8 +Lattice="5.85 5.8511 0.200467697 0.0 5.85 0.087103437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7731619 stress="568.31627 0.07929 -33.24528 0.07929 -53.00953 -1.30319 -33.24528 -1.30319 477.5483" pbc="T T T" +In 0.0 0.0 0.0 1.025179 0.007577 -10.856774 +In 2.925 2.92555 3.02523 1.025179 0.007577 -10.856774 +In 0.0 2.925 2.96855 1.025179 0.007577 -10.856774 +In 2.925 5.85055 0.14379 1.025179 0.007577 -10.856774 +P 1.4625 2.92528 4.45939 -1.025179 -0.007577 10.856774 +P 4.3875 5.85082 1.63463 -1.025179 -0.007577 10.856774 +P 1.4625 5.85027 1.57794 -1.025179 -0.007577 10.856774 +P 4.3875 8.77582 4.60318 -1.025179 -0.007577 10.856774 +8 +Lattice="5.85 5.8511 0.383699744 0.0 5.85 0.64542438 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53216409 stress="572.64513 0.71212 77.80695 0.71212 -49.2043 -9.1584 77.80695 -9.1584 481.59876" pbc="T T T" +In 0.0 0.0 0.0 -2.378591 0.040319 -10.961317 +In 2.925 2.92555 3.11685 -2.378591 0.040319 -10.961317 +In 0.0 2.925 3.24771 -2.378591 0.040319 -10.961317 +In 2.925 5.85055 0.51456 -2.378591 0.040319 -10.961317 +P 1.4625 2.92528 4.64478 2.378591 -0.040319 10.961317 +P 4.3875 5.85082 1.91163 2.378591 -0.040319 10.961317 +P 1.4625 5.85027 2.04249 2.378591 -0.040319 10.961317 +P 4.3875 8.77582 5.15934 2.378591 -0.040319 10.961317 +8 +Lattice="5.85 5.8511 0.379548123 0.0 5.85 0.230694199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73539263 stress="569.28869 -0.05255 -43.72631 -0.05255 -52.67279 -3.32989 -43.72631 -3.32989 478.13841" pbc="T T T" +In 0.0 0.0 0.0 1.347071 0.018229 -10.872328 +In 2.925 2.92555 3.11477 1.347071 0.018229 -10.872328 +In 0.0 2.925 3.04035 1.347071 0.018229 -10.872328 +In 2.925 5.85055 0.30512 1.347071 0.018229 -10.872328 +P 1.4625 2.92528 4.54006 -1.347071 -0.018229 10.872328 +P 4.3875 5.85082 1.80483 -1.347071 -0.018229 10.872328 +P 1.4625 5.85027 1.73041 -1.347071 -0.018229 10.872328 +P 4.3875 8.77582 4.84518 -1.347071 -0.018229 10.872328 +8 +Lattice="5.85 5.8511 0.526606897 0.0 5.85 0.347752287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69280383 stress="570.03999 -0.17399 -52.66037 -0.17399 -52.03703 -4.85739 -52.66037 -4.85739 478.86945" pbc="T T T" +In 0.0 0.0 0.0 1.619942 0.02465 -10.889825 +In 2.925 2.92555 3.1883 1.619942 0.02465 -10.889825 +In 0.0 2.925 3.09888 1.619942 0.02465 -10.889825 +In 2.925 5.85055 0.43718 1.619942 0.02465 -10.889825 +P 1.4625 2.92528 4.60609 -1.619942 -0.02465 10.889825 +P 4.3875 5.85082 1.94439 -1.619942 -0.02465 10.889825 +P 1.4625 5.85027 1.85497 -1.619942 -0.02465 10.889825 +P 4.3875 8.77582 5.04327 -1.619942 -0.02465 10.889825 +8 +Lattice="5.85 5.8511 0.098913497 0.0 5.85 0.174342725 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79104996 stress="567.18171 0.21671 22.13892 0.21671 -52.76965 -2.53286 22.13892 -2.53286 477.70087" pbc="T T T" +In 0.0 0.0 0.0 -0.681955 0.01406 -10.847986 +In 2.925 2.92555 2.97446 -0.681955 0.01406 -10.847986 +In 0.0 2.925 3.01217 -0.681955 0.01406 -10.847986 +In 2.925 5.85055 0.13663 -0.681955 0.01406 -10.847986 +P 1.4625 2.92528 4.45581 0.681955 -0.01406 10.847986 +P 4.3875 5.85082 1.58027 0.681955 -0.01406 10.847986 +P 1.4625 5.85027 1.61799 0.681955 -0.01406 10.847986 +P 4.3875 8.77582 4.59244 0.681955 -0.01406 10.847986 +8 +Lattice="5.85 5.8511 0.189713403 0.0 5.85 0.651452216 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07161118 stress="592.91336 1.28913 137.47307 1.28913 -49.88366 -10.11929 137.47307 -10.11929 483.16937" pbc="T T T" +In 0.0 0.0 0.0 -4.228231 0.046877 -11.154803 +In 2.925 2.92555 3.01986 -4.228231 0.046877 -11.154803 +In 0.0 2.925 3.25073 -4.228231 0.046877 -11.154803 +In 2.925 5.85055 0.42058 -4.228231 0.046877 -11.154803 +P 1.4625 2.92528 4.59779 4.228231 -0.046877 11.154803 +P 4.3875 5.85082 1.76765 4.228231 -0.046877 11.154803 +P 1.4625 5.85027 1.99852 4.228231 -0.046877 11.154803 +P 4.3875 8.77582 5.01837 4.228231 -0.046877 11.154803 +8 +Lattice="5.85 5.8511 0.512936458 0.0 5.85 0.151882077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40144347 stress="584.7648 -0.16162 -106.35219 -0.16162 -53.73213 -2.36867 -106.35219 -2.36867 479.16382" pbc="T T T" +In 0.0 0.0 0.0 3.286151 0.012895 -11.021888 +In 2.925 2.92555 3.18147 3.286151 0.012895 -11.021888 +In 0.0 2.925 3.00094 3.286151 0.012895 -11.021888 +In 2.925 5.85055 0.33241 3.286151 0.012895 -11.021888 +P 1.4625 2.92528 4.5537 -3.286151 -0.012895 11.021888 +P 4.3875 5.85082 1.88517 -3.286151 -0.012895 11.021888 +P 1.4625 5.85027 1.70465 -3.286151 -0.012895 11.021888 +P 4.3875 8.77582 4.88611 -3.286151 -0.012895 11.021888 +8 +Lattice="5.85 5.8511 0.025688854 0.0 5.85 0.407928248 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.32645301 stress="585.87886 0.89471 112.93546 0.89471 -52.27012 -5.90371 112.93546 -5.90371 480.44614" pbc="T T T" +In 0.0 0.0 0.0 -3.483741 0.027176 -11.048385 +In 2.925 2.92555 2.93784 -3.483741 0.027176 -11.048385 +In 0.0 2.925 3.12896 -3.483741 0.027176 -11.048385 +In 2.925 5.85055 0.21681 -3.483741 0.027176 -11.048385 +P 1.4625 2.92528 4.4959 3.483741 -0.027176 11.048385 +P 4.3875 5.85082 1.58375 3.483741 -0.027176 11.048385 +P 1.4625 5.85027 1.77487 3.483741 -0.027176 11.048385 +P 4.3875 8.77582 4.71271 3.483741 -0.027176 11.048385 +8 +Lattice="5.85 5.8511 0.449868114 0.0 5.85 0.523124849 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75267663 stress="564.94463 0.29216 21.6461 0.29216 -50.29042 -6.97273 21.6461 -6.97273 479.83193" pbc="T T T" +In 0.0 0.0 0.0 -0.66328 0.030979 -10.864852 +In 2.925 2.92555 3.14993 -0.66328 0.030979 -10.864852 +In 0.0 2.925 3.18656 -0.66328 0.030979 -10.864852 +In 2.925 5.85055 0.4865 -0.66328 0.030979 -10.864852 +P 1.4625 2.92528 4.63075 0.66328 -0.030979 10.864852 +P 4.3875 5.85082 1.93068 0.66328 -0.030979 10.864852 +P 1.4625 5.85027 1.96731 0.66328 -0.030979 10.864852 +P 4.3875 8.77582 5.11724 0.66328 -0.030979 10.864852 +8 +Lattice="5.85 5.8511 0.428946126 0.0 5.85 0.273110558 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72489852 stress="569.39198 -0.08958 -45.809 -0.08958 -52.47589 -3.88801 -45.809 -3.88801 478.36473" pbc="T T T" +In 0.0 0.0 0.0 1.410549 0.020774 -10.876469 +In 2.925 2.92555 3.13947 1.410549 0.020774 -10.876469 +In 0.0 2.925 3.06156 1.410549 0.020774 -10.876469 +In 2.925 5.85055 0.35103 1.410549 0.020774 -10.876469 +P 1.4625 2.92528 4.56301 -1.410549 -0.020774 10.876469 +P 4.3875 5.85082 1.85249 -1.410549 -0.020774 10.876469 +P 1.4625 5.85027 1.77457 -1.410549 -0.020774 10.876469 +P 4.3875 8.77582 4.91404 -1.410549 -0.020774 10.876469 +8 +Lattice="5.85 5.8511 0.248819328 0.0 5.85 0.351451113 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75950863 stress="566.99607 0.32157 30.19854 0.32157 -51.8723 -4.80211 30.19854 -4.80211 478.66306" pbc="T T T" +In 0.0 0.0 0.0 -0.928604 0.024233 -10.860456 +In 2.925 2.92555 3.04941 -0.928604 0.024233 -10.860456 +In 0.0 2.925 3.10073 -0.928604 0.024233 -10.860456 +In 2.925 5.85055 0.30014 -0.928604 0.024233 -10.860456 +P 1.4625 2.92528 4.53757 0.928604 -0.024233 10.860456 +P 4.3875 5.85082 1.73698 0.928604 -0.024233 10.860456 +P 1.4625 5.85027 1.78829 0.928604 -0.024233 10.860456 +P 4.3875 8.77582 4.8377 0.928604 -0.024233 10.860456 +8 +Lattice="5.85 5.8511 0.277796918 0.0 5.85 0.576640722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47940182 stress="576.23058 0.80808 88.62234 0.80808 -50.18522 -8.17985 88.62234 -8.17985 481.17762" pbc="T T T" +In 0.0 0.0 0.0 -2.717781 0.036443 -10.98276 +In 2.925 2.92555 3.0639 -2.717781 0.036443 -10.98276 +In 0.0 2.925 3.21332 -2.717781 0.036443 -10.98276 +In 2.925 5.85055 0.42722 -2.717781 0.036443 -10.98276 +P 1.4625 2.92528 4.60111 2.717781 -0.036443 10.98276 +P 4.3875 5.85082 1.81501 2.717781 -0.036443 10.98276 +P 1.4625 5.85027 1.96443 2.717781 -0.036443 10.98276 +P 4.3875 8.77582 5.02833 2.717781 -0.036443 10.98276 +8 +Lattice="5.85 5.8511 0.584376635 0.0 5.85 0.082958722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02259285 stress="602.09729 -0.08248 -148.04404 -0.08248 -54.69291 -1.36415 -148.04404 -1.36415 480.32001" pbc="T T T" +In 0.0 0.0 0.0 4.594534 0.007319 -11.188611 +In 2.925 2.92555 3.21719 4.594534 0.007319 -11.188611 +In 0.0 2.925 2.96648 4.594534 0.007319 -11.188611 +In 2.925 5.85055 0.33367 4.594534 0.007319 -11.188611 +P 1.4625 2.92528 4.55433 -4.594534 -0.007319 11.188611 +P 4.3875 5.85082 1.92152 -4.594534 -0.007319 11.188611 +P 1.4625 5.85027 1.67081 -4.594534 -0.007319 11.188611 +P 4.3875 8.77582 4.888 -4.594534 -0.007319 11.188611 +8 +Lattice="5.85 5.8511 0.3086932 0.0 5.85 0.47599269 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871226 stress="568.5013 0.48286 49.39618 0.48286 -50.90662 -6.43727 49.39618 -6.43727 479.69082" pbc="T T T" +In 0.0 0.0 0.0 -1.515901 0.029462 -10.891728 +In 2.925 2.92555 3.07935 -1.515901 0.029462 -10.891728 +In 0.0 2.925 3.163 -1.515901 0.029462 -10.891728 +In 2.925 5.85055 0.39234 -1.515901 0.029462 -10.891728 +P 1.4625 2.92528 4.58367 1.515901 -0.029462 10.891728 +P 4.3875 5.85082 1.81302 1.515901 -0.029462 10.891728 +P 1.4625 5.85027 1.89667 1.515901 -0.029462 10.891728 +P 4.3875 8.77582 4.97601 1.515901 -0.029462 10.891728 +8 +Lattice="5.85 5.8511 0.407453054 0.0 5.85 0.196981082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6687865 stress="572.50812 -0.09515 -61.85345 -0.09515 -52.97013 -2.91587 -61.85345 -2.91587 478.27283" pbc="T T T" +In 0.0 0.0 0.0 1.906774 0.016137 -10.902498 +In 2.925 2.92555 3.12873 1.906774 0.016137 -10.902498 +In 0.0 2.925 3.02349 1.906774 0.016137 -10.902498 +In 2.925 5.85055 0.30222 1.906774 0.016137 -10.902498 +P 1.4625 2.92528 4.53861 -1.906774 -0.016137 10.902498 +P 4.3875 5.85082 1.81734 -1.906774 -0.016137 10.902498 +P 1.4625 5.85027 1.7121 -1.906774 -0.016137 10.902498 +P 4.3875 8.77582 4.84083 -1.906774 -0.016137 10.902498 +8 +Lattice="5.85 5.8511 0.503698394 0.0 5.85 0.407260459 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75659384 stress="566.42882 -0.0439 -28.41536 -0.0439 -51.4194 -5.51429 -28.41536 -5.51429 479.00903" pbc="T T T" +In 0.0 0.0 0.0 0.872673 0.02676 -10.861727 +In 2.925 2.92555 3.17685 0.872673 0.02676 -10.861727 +In 0.0 2.925 3.12863 0.872673 0.02676 -10.861727 +In 2.925 5.85055 0.45548 0.872673 0.02676 -10.861727 +P 1.4625 2.92528 4.61524 -0.872673 -0.02676 10.861727 +P 4.3875 5.85082 1.94209 -0.872673 -0.02676 10.861727 +P 1.4625 5.85027 1.89387 -0.872673 -0.02676 10.861727 +P 4.3875 8.77582 5.07072 -0.872673 -0.02676 10.861727 +8 +Lattice="5.85 5.8511 0.375935913 0.0 5.85 0.115511045 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59995825 stress="575.95784 -0.03273 -76.55253 -0.03273 -53.37413 -1.76838 -76.55253 -1.76838 478.33419" pbc="T T T" +In 0.0 0.0 0.0 2.362106 0.010121 -10.934407 +In 2.925 2.92555 3.11297 2.362106 0.010121 -10.934407 +In 0.0 2.925 2.98276 2.362106 0.010121 -10.934407 +In 2.925 5.85055 0.24572 2.362106 0.010121 -10.934407 +P 1.4625 2.92528 4.51036 -2.362106 -0.010121 10.934407 +P 4.3875 5.85082 1.77333 -2.362106 -0.010121 10.934407 +P 1.4625 5.85027 1.64312 -2.362106 -0.010121 10.934407 +P 4.3875 8.77582 4.75609 -2.362106 -0.010121 10.934407 +8 +Lattice="5.85 5.8511 0.41109878 0.0 5.85 0.479824408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76113973 stress="565.21327 0.28211 20.27767 0.28211 -50.72798 -6.39394 20.27767 -6.39394 479.48082" pbc="T T T" +In 0.0 0.0 0.0 -0.622097 0.029163 -10.86043 +In 2.925 2.92555 3.13055 -0.622097 0.029163 -10.86043 +In 0.0 2.925 3.16491 -0.622097 0.029163 -10.86043 +In 2.925 5.85055 0.44546 -0.622097 0.029163 -10.86043 +P 1.4625 2.92528 4.61023 0.622097 -0.029163 10.86043 +P 4.3875 5.85082 1.89078 0.622097 -0.029163 10.86043 +P 1.4625 5.85027 1.92514 0.622097 -0.029163 10.86043 +P 4.3875 8.77582 5.05569 0.622097 -0.029163 10.86043 +8 +Lattice="5.85 5.8511 0.080175246 0.0 5.85 0.016744786 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80217784 stress="567.12982 0.13211 -18.5908 0.13211 -52.99602 -0.25168 -18.5908 -0.25168 477.34442" pbc="T T T" +In 0.0 0.0 0.0 0.573369 0.001528 -10.843977 +In 2.925 2.92555 2.96509 0.573369 0.001528 -10.843977 +In 0.0 2.925 2.93337 0.573369 0.001528 -10.843977 +In 2.925 5.85055 0.04846 0.573369 0.001528 -10.843977 +P 1.4625 2.92528 4.41173 -0.573369 -0.001528 10.843977 +P 4.3875 5.85082 1.52682 -0.573369 -0.001528 10.843977 +P 1.4625 5.85027 1.4951 -0.573369 -0.001528 10.843977 +P 4.3875 8.77582 4.46019 -0.573369 -0.001528 10.843977 +8 +Lattice="5.85 5.8511 0.051194925 0.0 5.85 0.478231156 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20186302 stress="590.43992 1.0855 126.42528 1.0855 -51.80962 -7.0469 126.42528 -7.0469 481.29825" pbc="T T T" +In 0.0 0.0 0.0 -3.900599 0.031651 -11.100817 +In 2.925 2.92555 2.9506 -3.900599 0.031651 -11.100817 +In 0.0 2.925 3.16412 -3.900599 0.031651 -11.100817 +In 2.925 5.85055 0.26471 -3.900599 0.031651 -11.100817 +P 1.4625 2.92528 4.51986 3.900599 -0.031651 11.100817 +P 4.3875 5.85082 1.62045 3.900599 -0.031651 11.100817 +P 1.4625 5.85027 1.83397 3.900599 -0.031651 11.100817 +P 4.3875 8.77582 4.78457 3.900599 -0.031651 11.100817 +8 +Lattice="5.85 5.8511 0.14020464 0.0 5.85 0.418686468 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54092515 stress="575.99035 0.68826 82.19506 0.68826 -51.74951 -5.85133 82.19506 -5.85133 479.8163" pbc="T T T" +In 0.0 0.0 0.0 -2.529084 0.027465 -10.955584 +In 2.925 2.92555 2.9951 -2.529084 0.027465 -10.955584 +In 0.0 2.925 3.13434 -2.529084 0.027465 -10.955584 +In 2.925 5.85055 0.27945 -2.529084 0.027465 -10.955584 +P 1.4625 2.92528 4.52722 2.529084 -0.027465 10.955584 +P 4.3875 5.85082 1.67233 2.529084 -0.027465 10.955584 +P 1.4625 5.85027 1.81157 2.529084 -0.027465 10.955584 +P 4.3875 8.77582 4.80667 2.529084 -0.027465 10.955584 +8 +Lattice="5.85 5.8511 0.316838361 0.0 5.85 0.160675092 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73358612 stress="569.8138 -0.00759 -45.84274 -0.00759 -52.94524 -2.3786 -45.84274 -2.3786 477.89265" pbc="T T T" +In 0.0 0.0 0.0 1.413228 0.013426 -10.873992 +In 2.925 2.92555 3.08342 1.413228 0.013426 -10.873992 +In 0.0 2.925 3.00534 1.413228 0.013426 -10.873992 +In 2.925 5.85055 0.23876 1.413228 0.013426 -10.873992 +P 1.4625 2.92528 4.50688 -1.413228 -0.013426 10.873992 +P 4.3875 5.85082 1.7403 -1.413228 -0.013426 10.873992 +P 1.4625 5.85027 1.66222 -1.413228 -0.013426 10.873992 +P 4.3875 8.77582 4.74564 -1.413228 -0.013426 10.873992 +8 +Lattice="5.85 5.8511 0.65765501 0.0 5.85 0.578589838 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74091997 stress="564.57662 -0.02254 -23.43012 -0.02254 -49.68238 -7.76118 -23.43012 -7.76118 480.31448" pbc="T T T" +In 0.0 0.0 0.0 0.715952 0.033771 -10.87114 +In 2.925 2.92555 3.25383 0.715952 0.033771 -10.87114 +In 0.0 2.925 3.21429 0.715952 0.033771 -10.87114 +In 2.925 5.85055 0.61812 0.715952 0.033771 -10.87114 +P 1.4625 2.92528 4.69656 -0.715952 -0.033771 10.87114 +P 4.3875 5.85082 2.10039 -0.715952 -0.033771 10.87114 +P 1.4625 5.85027 2.06086 -0.715952 -0.033771 10.87114 +P 4.3875 8.77582 5.31468 -0.715952 -0.033771 10.87114 +8 +Lattice="5.85 5.8511 0.587277708 0.0 5.85 0.698447528 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69908999 stress="564.33285 0.36291 33.10226 0.36291 -48.15869 -9.62704 33.10226 -9.62704 481.51924" pbc="T T T" +In 0.0 0.0 0.0 -1.00784 0.040712 -10.891676 +In 2.925 2.92555 3.21864 -1.00784 0.040712 -10.891676 +In 0.0 2.925 3.27422 -1.00784 0.040712 -10.891676 +In 2.925 5.85055 0.64286 -1.00784 0.040712 -10.891676 +P 1.4625 2.92528 4.70893 1.00784 -0.040712 10.891676 +P 4.3875 5.85082 2.07757 1.00784 -0.040712 10.891676 +P 1.4625 5.85027 2.13316 1.00784 -0.040712 10.891676 +P 4.3875 8.77582 5.35179 1.00784 -0.040712 10.891676 +8 +Lattice="5.85 5.8511 0.562929455 0.0 5.85 0.38432739 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871417 stress="569.77311 -0.19483 -52.62834 -0.19483 -51.75288 -5.31711 -52.62834 -5.31711 479.09297" pbc="T T T" +In 0.0 0.0 0.0 1.617855 0.026265 -10.891421 +In 2.925 2.92555 3.20646 1.617855 0.026265 -10.891421 +In 0.0 2.925 3.11716 1.617855 0.026265 -10.891421 +In 2.925 5.85055 0.47363 1.617855 0.026265 -10.891421 +P 1.4625 2.92528 4.62431 -1.617855 -0.026265 10.891421 +P 4.3875 5.85082 1.98078 -1.617855 -0.026265 10.891421 +P 1.4625 5.85027 1.89148 -1.617855 -0.026265 10.891421 +P 4.3875 8.77582 5.09794 -1.617855 -0.026265 10.891421 +8 +Lattice="5.85 5.8511 0.404152599 0.0 5.85 0.340715611 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7810821 stress="566.16209 0.03113 -18.65669 0.03113 -51.90154 -4.6732 -18.65669 -4.6732 478.52809" pbc="T T T" +In 0.0 0.0 0.0 0.573729 0.02389 -10.850968 +In 2.925 2.92555 3.12708 0.573729 0.02389 -10.850968 +In 0.0 2.925 3.09536 0.573729 0.02389 -10.850968 +In 2.925 5.85055 0.37243 0.573729 0.02389 -10.850968 +P 1.4625 2.92528 4.57372 -0.573729 -0.02389 10.850968 +P 4.3875 5.85082 1.85079 -0.573729 -0.02389 10.850968 +P 1.4625 5.85027 1.81907 -0.573729 -0.02389 10.850968 +P 4.3875 8.77582 4.94615 -0.573729 -0.02389 10.850968 +8 +Lattice="5.85 5.8511 0.080466137 0.0 5.85 0.643512548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74322493 stress="607.79094 1.63864 167.70632 1.63864 -50.5079 -10.50842 167.70632 -10.50842 484.091" pbc="T T T" +In 0.0 0.0 0.0 -5.184602 0.049673 -11.291644 +In 2.925 2.92555 2.96523 -5.184602 0.049673 -11.291644 +In 0.0 2.925 3.24676 -5.184602 0.049673 -11.291644 +In 2.925 5.85055 0.36199 -5.184602 0.049673 -11.291644 +P 1.4625 2.92528 4.56849 5.184602 -0.049673 11.291644 +P 4.3875 5.85082 1.68373 5.184602 -0.049673 11.291644 +P 1.4625 5.85027 1.96525 5.184602 -0.049673 11.291644 +P 4.3875 8.77582 4.93048 5.184602 -0.049673 11.291644 +8 +Lattice="5.85 5.8511 0.485252691 0.0 5.85 0.080289752 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29871267 stress="589.5882 -0.03616 -119.35227 -0.03616 -54.11647 -1.28687 -119.35227 -1.28687 479.4192" pbc="T T T" +In 0.0 0.0 0.0 3.69253 0.007264 -11.068271 +In 2.925 2.92555 3.16763 3.69253 0.007264 -11.068271 +In 0.0 2.925 2.96514 3.69253 0.007264 -11.068271 +In 2.925 5.85055 0.28277 3.69253 0.007264 -11.068271 +P 1.4625 2.92528 4.52889 -3.69253 -0.007264 11.068271 +P 4.3875 5.85082 1.84651 -3.69253 -0.007264 11.068271 +P 1.4625 5.85027 1.64403 -3.69253 -0.007264 11.068271 +P 4.3875 8.77582 4.81166 -3.69253 -0.007264 11.068271 +8 +Lattice="5.85 5.8511 0.087148714 0.0 5.85 0.528847523 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.15325866 stress="591.72278 1.17462 130.95729 1.17462 -51.33057 -7.90182 130.95729 -7.90182 481.84508" pbc="T T T" +In 0.0 0.0 0.0 -4.038208 0.035663 -11.121111 +In 2.925 2.92555 2.96857 -4.038208 0.035663 -11.121111 +In 0.0 2.925 3.18942 -4.038208 0.035663 -11.121111 +In 2.925 5.85055 0.308 -4.038208 0.035663 -11.121111 +P 1.4625 2.92528 4.5415 4.038208 -0.035663 11.121111 +P 4.3875 5.85082 1.66007 4.038208 -0.035663 11.121111 +P 1.4625 5.85027 1.88092 4.038208 -0.035663 11.121111 +P 4.3875 8.77582 4.8495 4.038208 -0.035663 11.121111 +8 +Lattice="5.85 5.8511 0.320752064 0.0 5.85 0.548180883 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60290278 stress="571.21843 0.62953 67.33458 0.62953 -50.2916 -7.55334 67.33458 -7.55334 480.52924" pbc="T T T" +In 0.0 0.0 0.0 -2.063995 0.033539 -10.929652 +In 2.925 2.92555 3.08538 -2.063995 0.033539 -10.929652 +In 0.0 2.925 3.19909 -2.063995 0.033539 -10.929652 +In 2.925 5.85055 0.43447 -2.063995 0.033539 -10.929652 +P 1.4625 2.92528 4.60473 2.063995 -0.033539 10.929652 +P 4.3875 5.85082 1.84011 2.063995 -0.033539 10.929652 +P 1.4625 5.85027 1.95382 2.063995 -0.033539 10.929652 +P 4.3875 8.77582 5.0392 2.063995 -0.033539 10.929652 +8 +Lattice="5.85 5.8511 0.452884712 0.0 5.85 0.238954295 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66078818 stress="572.57101 -0.14199 -62.90391 -0.14199 -52.80007 -3.48952 -62.90391 -3.48952 478.46183" pbc="T T T" +In 0.0 0.0 0.0 1.938413 0.01889 -10.9054 +In 2.925 2.92555 3.15144 1.938413 0.01889 -10.9054 +In 0.0 2.925 3.04448 1.938413 0.01889 -10.9054 +In 2.925 5.85055 0.34592 1.938413 0.01889 -10.9054 +P 1.4625 2.92528 4.56046 -1.938413 -0.01889 10.9054 +P 4.3875 5.85082 1.8619 -1.938413 -0.01889 10.9054 +P 1.4625 5.85027 1.75494 -1.938413 -0.01889 10.9054 +P 4.3875 8.77582 4.90638 -1.938413 -0.01889 10.9054 +8 +Lattice="5.85 5.8511 0.697259172 0.0 5.85 0.561306265 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7053415 stress="566.43122 -0.14496 -40.26547 -0.14496 -49.95317 -7.58591 -40.26547 -7.58591 480.28593" pbc="T T T" +In 0.0 0.0 0.0 1.231734 0.033482 -10.886025 +In 2.925 2.92555 3.27363 1.231734 0.033482 -10.886025 +In 0.0 2.925 3.20565 1.231734 0.033482 -10.886025 +In 2.925 5.85055 0.62928 1.231734 0.033482 -10.886025 +P 1.4625 2.92528 4.70214 -1.231734 -0.033482 10.886025 +P 4.3875 5.85082 2.12577 -1.231734 -0.033482 10.886025 +P 1.4625 5.85027 2.05779 -1.231734 -0.033482 10.886025 +P 4.3875 8.77582 5.33142 -1.231734 -0.033482 10.886025 +8 +Lattice="5.85 5.8511 0.672746573 0.0 5.85 0.64858814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74623602 stress="563.15731 0.09151 -7.18455 0.09151 -48.77847 -8.76258 -7.18455 -8.76258 480.90922" pbc="T T T" +In 0.0 0.0 0.0 0.218714 0.037105 -10.870602 +In 2.925 2.92555 3.26137 0.218714 0.037105 -10.870602 +In 0.0 2.925 3.24929 0.218714 0.037105 -10.870602 +In 2.925 5.85055 0.66067 0.218714 0.037105 -10.870602 +P 1.4625 2.92528 4.71783 -0.218714 -0.037105 10.870602 +P 4.3875 5.85082 2.12921 -0.218714 -0.037105 10.870602 +P 1.4625 5.85027 2.11713 -0.218714 -0.037105 10.870602 +P 4.3875 8.77582 5.3785 -0.218714 -0.037105 10.870602 +8 +Lattice="5.85 5.8511 0.560065615 0.0 5.85 0.100282823 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14838807 stress="596.35579 -0.10872 -135.65525 -0.10872 -54.40315 -1.62363 -135.65525 -1.62363 479.94085" pbc="T T T" +In 0.0 0.0 0.0 4.203598 0.008765 -11.13367 +In 2.925 2.92555 3.20503 4.203598 0.008765 -11.13367 +In 0.0 2.925 2.97514 4.203598 0.008765 -11.13367 +In 2.925 5.85055 0.33017 4.203598 0.008765 -11.13367 +P 1.4625 2.92528 4.55259 -4.203598 -0.008765 11.13367 +P 4.3875 5.85082 1.90762 -4.203598 -0.008765 11.13367 +P 1.4625 5.85027 1.67773 -4.203598 -0.008765 11.13367 +P 4.3875 8.77582 4.88276 -4.203598 -0.008765 11.13367 +8 +Lattice="5.85 5.8511 0.172247152 0.0 5.85 0.400243375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62371537 stress="572.49752 0.57643 67.23014 0.57643 -51.75159 -5.53106 67.23014 -5.53106 479.42076" pbc="T T T" +In 0.0 0.0 0.0 -2.067674 0.026488 -10.919724 +In 2.925 2.92555 3.01112 -2.067674 0.026488 -10.919724 +In 0.0 2.925 3.12512 -2.067674 0.026488 -10.919724 +In 2.925 5.85055 0.28625 -2.067674 0.026488 -10.919724 +P 1.4625 2.92528 4.53062 2.067674 -0.026488 10.919724 +P 4.3875 5.85082 1.69175 2.067674 -0.026488 10.919724 +P 1.4625 5.85027 1.80574 2.067674 -0.026488 10.919724 +P 4.3875 8.77582 4.81687 2.067674 -0.026488 10.919724 +8 +Lattice="5.85 5.8511 0.265191747 0.0 5.85 0.056715205 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67834085 stress="572.58488 0.0711 -61.21456 0.0711 -53.27597 -0.86662 -61.21456 -0.86662 477.91422" pbc="T T T" +In 0.0 0.0 0.0 1.88835 0.005151 -10.899804 +In 2.925 2.92555 3.0576 1.88835 0.005151 -10.899804 +In 0.0 2.925 2.95336 1.88835 0.005151 -10.899804 +In 2.925 5.85055 0.16095 1.88835 0.005151 -10.899804 +P 1.4625 2.92528 4.46798 -1.88835 -0.005151 10.899804 +P 4.3875 5.85082 1.67557 -1.88835 -0.005151 10.899804 +P 1.4625 5.85027 1.57133 -1.88835 -0.005151 10.899804 +P 4.3875 8.77582 4.62893 -1.88835 -0.005151 10.899804 +8 +Lattice="5.85 5.8511 0.453611915 0.0 5.85 0.194013495 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59660671 stress="575.76745 -0.14207 -76.34975 -0.14207 -53.14647 -2.91015 -76.34975 -2.91015 478.54726" pbc="T T T" +In 0.0 0.0 0.0 2.354756 0.01598 -10.934702 +In 2.925 2.92555 3.15181 2.354756 0.01598 -10.934702 +In 0.0 2.925 3.02201 2.354756 0.01598 -10.934702 +In 2.925 5.85055 0.32381 2.354756 0.01598 -10.934702 +P 1.4625 2.92528 4.54941 -2.354756 -0.01598 10.934702 +P 4.3875 5.85082 1.85121 -2.354756 -0.01598 10.934702 +P 1.4625 5.85027 1.72141 -2.354756 -0.01598 10.934702 +P 4.3875 8.77582 4.87322 -2.354756 -0.01598 10.934702 +8 +Lattice="5.85 5.8511 0.099554967 0.0 5.85 0.214615534 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76451397 stress="568.10502 0.27975 33.79208 0.27975 -52.67837 -3.08466 33.79208 -3.08466 477.96173" pbc="T T T" +In 0.0 0.0 0.0 -1.040799 0.0168 -10.859461 +In 2.925 2.92555 2.97478 -1.040799 0.0168 -10.859461 +In 0.0 2.925 3.03231 -1.040799 0.0168 -10.859461 +In 2.925 5.85055 0.15709 -1.040799 0.0168 -10.859461 +P 1.4625 2.92528 4.46604 1.040799 -0.0168 10.859461 +P 4.3875 5.85082 1.59082 1.040799 -0.0168 10.859461 +P 1.4625 5.85027 1.64835 1.040799 -0.0168 10.859461 +P 4.3875 8.77582 4.62313 1.040799 -0.0168 10.859461 +8 +Lattice="5.85 5.8511 0.271438452 0.0 5.85 0.677922768 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21818192 stress="585.87976 1.10794 121.10914 1.10794 -49.27189 -10.31347 121.10914 -10.31347 482.93243" pbc="T T T" +In 0.0 0.0 0.0 -3.713428 0.047266 -11.093394 +In 2.925 2.92555 3.06072 -3.713428 0.047266 -11.093394 +In 0.0 2.925 3.26396 -3.713428 0.047266 -11.093394 +In 2.925 5.85055 0.47468 -3.713428 0.047266 -11.093394 +P 1.4625 2.92528 4.62484 3.713428 -0.047266 11.093394 +P 4.3875 5.85082 1.83556 3.713428 -0.047266 11.093394 +P 1.4625 5.85027 2.0388 3.713428 -0.047266 11.093394 +P 4.3875 8.77582 5.09952 3.713428 -0.047266 11.093394 +8 +Lattice="5.85 5.8511 0.558078578 0.0 5.85 0.548878758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7652206 stress="563.98376 0.12275 -2.73014 0.12275 -49.98466 -7.30265 -2.73014 -7.30265 479.98906" pbc="T T T" +In 0.0 0.0 0.0 0.083198 0.032007 -10.860017 +In 2.925 2.92555 3.20404 0.083198 0.032007 -10.860017 +In 0.0 2.925 3.19944 0.083198 0.032007 -10.860017 +In 2.925 5.85055 0.55348 0.083198 0.032007 -10.860017 +P 1.4625 2.92528 4.66424 -0.083198 -0.032007 10.860017 +P 4.3875 5.85082 2.01828 -0.083198 -0.032007 10.860017 +P 1.4625 5.85027 2.01368 -0.083198 -0.032007 10.860017 +P 4.3875 8.77582 5.21772 -0.083198 -0.032007 10.860017 +8 +Lattice="5.85 5.8511 0.048620751 0.0 5.85 0.267495086 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65141935 stress="572.73967 0.45597 64.39038 0.45597 -52.67132 -3.82825 64.39038 -3.82825 478.61683" pbc="T T T" +In 0.0 0.0 0.0 -1.983728 0.019941 -10.909092 +In 2.925 2.92555 2.94931 -1.983728 0.019941 -10.909092 +In 0.0 2.925 3.05875 -1.983728 0.019941 -10.909092 +In 2.925 5.85055 0.15806 -1.983728 0.019941 -10.909092 +P 1.4625 2.92528 4.46653 1.983728 -0.019941 10.909092 +P 4.3875 5.85082 1.56584 1.983728 -0.019941 10.909092 +P 1.4625 5.85027 1.67528 1.983728 -0.019941 10.909092 +P 4.3875 8.77582 4.62459 1.983728 -0.019941 10.909092 +8 +Lattice="5.85 5.8511 0.325231814 0.0 5.85 0.096616913 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64954351 stress="573.79624 0.01104 -67.15716 0.01104 -53.29226 -1.4725 -67.15716 -1.4725 478.09344" pbc="T T T" +In 0.0 0.0 0.0 2.071795 0.008558 -10.912399 +In 2.925 2.92555 3.08762 2.071795 0.008558 -10.912399 +In 0.0 2.925 2.97331 2.071795 0.008558 -10.912399 +In 2.925 5.85055 0.21092 2.071795 0.008558 -10.912399 +P 1.4625 2.92528 4.49296 -2.071795 -0.008558 10.912399 +P 4.3875 5.85082 1.73058 -2.071795 -0.008558 10.912399 +P 1.4625 5.85027 1.61627 -2.071795 -0.008558 10.912399 +P 4.3875 8.77582 4.70389 -2.071795 -0.008558 10.912399 +8 +Lattice="5.85 5.8511 0.576752447 0.0 5.85 0.283419672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53017605 stress="578.08026 -0.30054 -86.40337 -0.30054 -52.83387 -4.16442 -86.40337 -4.16442 479.12947" pbc="T T T" +In 0.0 0.0 0.0 2.663856 0.021617 -10.962299 +In 2.925 2.92555 3.21338 2.663856 0.021617 -10.962299 +In 0.0 2.925 3.06671 2.663856 0.021617 -10.962299 +In 2.925 5.85055 0.43009 2.663856 0.021617 -10.962299 +P 1.4625 2.92528 4.60254 -2.663856 -0.021617 10.962299 +P 4.3875 5.85082 1.96592 -2.663856 -0.021617 10.962299 +P 1.4625 5.85027 1.81925 -2.663856 -0.021617 10.962299 +P 4.3875 8.77582 5.03263 -2.663856 -0.021617 10.962299 +8 +Lattice="5.85 5.8511 0.073894866 0.0 5.85 0.194397272 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76206564 stress="568.3486 0.27486 35.38317 0.27486 -52.76797 -2.8166 35.38317 -2.8166 477.89116" pbc="T T T" +In 0.0 0.0 0.0 -1.090051 0.015429 -10.860786 +In 2.925 2.92555 2.96195 -1.090051 0.015429 -10.860786 +In 0.0 2.925 3.0222 -1.090051 0.015429 -10.860786 +In 2.925 5.85055 0.13415 -1.090051 0.015429 -10.860786 +P 1.4625 2.92528 4.45457 1.090051 -0.015429 10.860786 +P 4.3875 5.85082 1.56652 1.090051 -0.015429 10.860786 +P 1.4625 5.85027 1.62677 1.090051 -0.015429 10.860786 +P 4.3875 8.77582 4.58872 1.090051 -0.015429 10.860786 +8 +Lattice="5.85 5.8511 0.128645788 0.0 5.85 0.541505007 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.22903582 stress="588.07348 1.1036 122.41485 1.1036 -51.04695 -8.00548 122.41485 -8.00548 481.71378" pbc="T T T" +In 0.0 0.0 0.0 -3.769805 0.036139 -11.088885 +In 2.925 2.92555 2.98932 -3.769805 0.036139 -11.088885 +In 0.0 2.925 3.19575 -3.769805 0.036139 -11.088885 +In 2.925 5.85055 0.33508 -3.769805 0.036139 -11.088885 +P 1.4625 2.92528 4.55504 3.769805 -0.036139 11.088885 +P 4.3875 5.85082 1.69436 3.769805 -0.036139 11.088885 +P 1.4625 5.85027 1.90079 3.769805 -0.036139 11.088885 +P 4.3875 8.77582 4.89011 3.769805 -0.036139 11.088885 +8 +Lattice="5.85 5.8511 0.303760378 0.0 5.85 0.049341351 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61183888 stress="575.56122 0.06902 -74.76138 0.06902 -53.44016 -0.76234 -74.76138 -0.76234 478.19199" pbc="T T T" +In 0.0 0.0 0.0 2.307149 0.004585 -10.929754 +In 2.925 2.92555 3.07688 2.307149 0.004585 -10.929754 +In 0.0 2.925 2.94967 2.307149 0.004585 -10.929754 +In 2.925 5.85055 0.17655 2.307149 0.004585 -10.929754 +P 1.4625 2.92528 4.47578 -2.307149 -0.004585 10.929754 +P 4.3875 5.85082 1.70266 -2.307149 -0.004585 10.929754 +P 1.4625 5.85027 1.57545 -2.307149 -0.004585 10.929754 +P 4.3875 8.77582 4.65233 -2.307149 -0.004585 10.929754 +8 +Lattice="5.85 5.8511 0.076391176 0.0 5.85 0.163500557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78582688 stress="567.47272 0.22375 25.56478 0.22375 -52.81403 -2.38702 25.56478 -2.38702 477.6865" pbc="T T T" +In 0.0 0.0 0.0 -0.787629 0.013261 -10.850429 +In 2.925 2.92555 2.9632 -0.787629 0.013261 -10.850429 +In 0.0 2.925 3.00675 -0.787629 0.013261 -10.850429 +In 2.925 5.85055 0.11995 -0.787629 0.013261 -10.850429 +P 1.4625 2.92528 4.44747 0.787629 -0.013261 10.850429 +P 4.3875 5.85082 1.56067 0.787629 -0.013261 10.850429 +P 1.4625 5.85027 1.60422 0.787629 -0.013261 10.850429 +P 4.3875 8.77582 4.56742 0.787629 -0.013261 10.850429 +8 +Lattice="5.85 5.8511 0.269799906 0.0 5.85 0.633719691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33189416 stress="581.71866 0.98641 108.2049 0.98641 -49.70675 -9.35064 108.2049 -9.35064 482.16993" pbc="T T T" +In 0.0 0.0 0.0 -3.318057 0.042202 -11.045658 +In 2.925 2.92555 3.0599 -3.318057 0.042202 -11.045658 +In 0.0 2.925 3.24186 -3.318057 0.042202 -11.045658 +In 2.925 5.85055 0.45176 -3.318057 0.042202 -11.045658 +P 1.4625 2.92528 4.61338 3.318057 -0.042202 11.045658 +P 4.3875 5.85082 1.82328 3.318057 -0.042202 11.045658 +P 1.4625 5.85027 2.00524 3.318057 -0.042202 11.045658 +P 4.3875 8.77582 5.06514 3.318057 -0.042202 11.045658 +8 +Lattice="5.85 5.8511 0.056626194 0.0 5.85 0.121886093 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79850544 stress="567.08922 0.1868 19.14284 0.1868 -52.88544 -1.79856 19.14284 -1.79856 477.51628" pbc="T T T" +In 0.0 0.0 0.0 -0.589906 0.010104 -10.845043 +In 2.925 2.92555 2.95331 -0.589906 0.010104 -10.845043 +In 0.0 2.925 2.98594 -0.589906 0.010104 -10.845043 +In 2.925 5.85055 0.08926 -0.589906 0.010104 -10.845043 +P 1.4625 2.92528 4.43213 0.589906 -0.010104 10.845043 +P 4.3875 5.85082 1.53544 0.589906 -0.010104 10.845043 +P 1.4625 5.85027 1.56807 0.589906 -0.010104 10.845043 +P 4.3875 8.77582 4.52138 0.589906 -0.010104 10.845043 +8 +Lattice="5.85 5.8511 0.044324314 0.0 5.85 0.087229672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80748435 stress="566.7995 0.16115 12.58118 0.16115 -52.91851 -1.29562 12.58118 -1.29562 477.40582" pbc="T T T" +In 0.0 0.0 0.0 -0.387821 0.007384 -10.841226 +In 2.925 2.92555 2.94716 -0.387821 0.007384 -10.841226 +In 0.0 2.925 2.96861 -0.387821 0.007384 -10.841226 +In 2.925 5.85055 0.06578 -0.387821 0.007384 -10.841226 +P 1.4625 2.92528 4.42039 0.387821 -0.007384 10.841226 +P 4.3875 5.85082 1.51755 0.387821 -0.007384 10.841226 +P 1.4625 5.85027 1.539 0.387821 -0.007384 10.841226 +P 4.3875 8.77582 4.48617 0.387821 -0.007384 10.841226 +8 +Lattice="5.85 5.8511 0.171255592 0.0 5.85 0.336490792 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70876476 stress="569.44746 0.4236 48.63299 0.4236 -52.09013 -4.65838 48.63299 -4.65838 478.75357" pbc="T T T" +In 0.0 0.0 0.0 -1.496254 0.023579 -10.882872 +In 2.925 2.92555 3.01063 -1.496254 0.023579 -10.882872 +In 0.0 2.925 3.09325 -1.496254 0.023579 -10.882872 +In 2.925 5.85055 0.25387 -1.496254 0.023579 -10.882872 +P 1.4625 2.92528 4.51444 1.496254 -0.023579 10.882872 +P 4.3875 5.85082 1.67506 1.496254 -0.023579 10.882872 +P 1.4625 5.85027 1.75768 1.496254 -0.023579 10.882872 +P 4.3875 8.77582 4.76831 1.496254 -0.023579 10.882872 +8 +Lattice="5.85 5.8511 0.222329751 0.0 5.85 0.697075936 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02219921 stress="594.1718 1.32806 141.60683 1.32806 -49.29198 -11.02165 141.60683 -11.02165 483.71739" pbc="T T T" +In 0.0 0.0 0.0 -4.351288 0.051505 -11.17484 +In 2.925 2.92555 3.03616 -4.351288 0.051505 -11.17484 +In 0.0 2.925 3.27354 -4.351288 0.051505 -11.17484 +In 2.925 5.85055 0.4597 -4.351288 0.051505 -11.17484 +P 1.4625 2.92528 4.61735 4.351288 -0.051505 11.17484 +P 4.3875 5.85082 1.80352 4.351288 -0.051505 11.17484 +P 1.4625 5.85027 2.04089 4.351288 -0.051505 11.17484 +P 4.3875 8.77582 5.07705 4.351288 -0.051505 11.17484 +8 +Lattice="5.85 5.8511 0.19654896 0.0 5.85 0.625406951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17025857 stress="589.05762 1.18073 127.53094 1.18073 -50.08626 -9.49505 127.53094 -9.49505 482.62579" pbc="T T T" +In 0.0 0.0 0.0 -3.920442 0.043466 -11.113586 +In 2.925 2.92555 3.02327 -3.920442 0.043466 -11.113586 +In 0.0 2.925 3.2377 -3.920442 0.043466 -11.113586 +In 2.925 5.85055 0.41098 -3.920442 0.043466 -11.113586 +P 1.4625 2.92528 4.59299 3.920442 -0.043466 11.113586 +P 4.3875 5.85082 1.76626 3.920442 -0.043466 11.113586 +P 1.4625 5.85027 1.98069 3.920442 -0.043466 11.113586 +P 4.3875 8.77582 5.00397 3.920442 -0.043466 11.113586 diff --git a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz new file mode 100644 index 0000000000..bbca91c6c6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz @@ -0,0 +1,1630 @@ +8 +Lattice="5.913413789 0.0 0.0 0.0 5.921112506 0.0 0.0 0.0 5.721529032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70258669 stress="-12.56811 0.0 0.0 0.0 -13.21061 0.0 0.0 0.0 0.85726" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95671 0.0 2.86076 -0.0 0.0 -0.0 +In 0.0 2.96056 2.86076 -0.0 0.0 0.0 +In 2.95671 2.96056 0.0 0.0 -0.0 -0.0 +P 1.47835 1.48028 4.29115 -0.0 0.0 -0.0 +P 4.43506 1.48028 1.43038 0.0 -0.0 0.0 +P 1.47835 4.44083 1.43038 -0.0 -0.0 -0.0 +P 4.43506 4.44083 4.29115 0.0 -0.0 -0.0 +8 +Lattice="5.873036886 0.0 0.0 0.0 6.522549482 0.0 0.0 0.0 5.989474014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.67775132 stress="-55.81148 0.0 0.0 0.0 -107.45906 0.0 0.0 0.0 -62.24707" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.93652 0.0 2.99474 -0.0 -0.0 -0.0 +In 0.0 3.26127 2.99474 -0.0 -0.0 -0.0 +In 2.93652 3.26127 0.0 0.0 -0.0 0.0 +P 1.46826 1.63064 4.49211 0.0 0.0 -0.0 +P 4.40478 1.63064 1.49737 -0.0 -0.0 -0.0 +P 1.46826 4.89191 1.49737 0.0 0.0 -0.0 +P 4.40478 4.89191 4.49211 -0.0 -0.0 -0.0 +8 +Lattice="6.036773742 0.0 0.0 0.0 6.270512802 0.0 0.0 0.0 6.025262486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92256116 stress="-66.75905 0.0 0.0 0.0 -84.88025 0.0 0.0 0.0 -66.01165" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.01839 0.0 3.01263 -0.0 -0.0 0.0 +In 0.0 3.13526 3.01263 0.0 -0.0 -0.0 +In 3.01839 3.13526 0.0 0.0 0.0 0.0 +P 1.50919 1.56763 4.51895 -0.0 0.0 0.0 +P 4.52758 1.56763 1.50632 0.0 -0.0 -0.0 +P 1.50919 4.70288 1.50632 0.0 -0.0 -0.0 +P 4.52758 4.70288 4.51895 0.0 0.0 -0.0 +8 +Lattice="6.125327276 0.0 0.0 0.0 5.935444294 0.0 0.0 0.0 5.985141883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35404444 stress="-62.68012 0.0 0.0 0.0 -47.9948 0.0 0.0 0.0 -51.58387" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.06266 0.0 2.99257 -0.0 0.0 -0.0 +In 0.0 2.96772 2.99257 0.0 0.0 0.0 +In 3.06266 2.96772 0.0 0.0 0.0 0.0 +P 1.53133 1.48386 4.48886 0.0 -0.0 -0.0 +P 4.594 1.48386 1.49629 0.0 -0.0 -0.0 +P 1.53133 4.45158 1.49629 -0.0 -0.0 -0.0 +P 4.594 4.45158 4.48886 0.0 -0.0 -0.0 +8 +Lattice="5.124364488 0.0 0.0 0.0 6.505443418 0.0 0.0 0.0 6.097179703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.97890348 stress="14.75373 0.0 0.0 0.0 -74.90531 0.0 0.0 0.0 -23.89577" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.56218 0.0 3.04859 -0.0 0.0 -0.0 +In 0.0 3.25272 3.04859 0.0 0.0 -0.0 +In 2.56218 3.25272 0.0 -0.0 0.0 -0.0 +P 1.28109 1.62636 4.57288 0.0 0.0 0.0 +P 3.84327 1.62636 1.52429 0.0 -0.0 0.0 +P 1.28109 4.87908 1.52429 -0.0 -0.0 0.0 +P 3.84327 4.87908 4.57288 0.0 -0.0 0.0 +8 +Lattice="5.957552546 0.0 0.0 0.0 6.484341686 0.0 0.0 0.0 5.244959849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10663521 stress="-11.81901 0.0 0.0 0.0 -73.6834 0.0 0.0 0.0 15.7436" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.97878 0.0 2.62248 -0.0 -0.0 -0.0 +In 0.0 3.24217 2.62248 0.0 -0.0 0.0 +In 2.97878 3.24217 0.0 0.0 0.0 -0.0 +P 1.48939 1.62109 3.93372 0.0 -0.0 -0.0 +P 4.46816 1.62109 1.31124 -0.0 0.0 -0.0 +P 1.48939 4.86326 1.31124 0.0 0.0 0.0 +P 4.46816 4.86326 3.93372 0.0 0.0 -0.0 +8 +Lattice="5.129464981 0.0 0.0 0.0 5.504401928 0.0 0.0 0.0 5.912654197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06560865 stress="188.69803 0.0 0.0 0.0 183.78536 0.0 0.0 0.0 143.06495" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56473 0.0 2.95633 -0.0 -0.0 -0.0 +In 0.0 2.7522 2.95633 0.0 0.0 0.0 +In 2.56473 2.7522 0.0 0.0 0.0 -0.0 +P 1.28237 1.3761 4.43449 0.0 -0.0 -0.0 +P 3.8471 1.3761 1.47816 -0.0 -0.0 0.0 +P 1.28237 4.1283 1.47816 0.0 -0.0 -0.0 +P 3.8471 4.1283 4.43449 0.0 -0.0 -0.0 +8 +Lattice="5.888204159 0.0 0.0 0.0 5.770979996 0.0 0.0 0.0 6.230431403" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44489458 stress="-34.04365 0.0 0.0 0.0 -27.10478 0.0 0.0 0.0 -63.84672" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.9441 0.0 3.11522 -0.0 -0.0 0.0 +In 0.0 2.88549 3.11522 0.0 0.0 -0.0 +In 2.9441 2.88549 0.0 0.0 -0.0 0.0 +P 1.47205 1.44274 4.67282 -0.0 0.0 -0.0 +P 4.41615 1.44274 1.55761 -0.0 0.0 0.0 +P 1.47205 4.32823 1.55761 -0.0 0.0 0.0 +P 4.41615 4.32823 4.67282 -0.0 0.0 -0.0 +8 +Lattice="5.622517836 0.0 0.0 0.0 6.388419913 0.0 0.0 0.0 5.962949588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.22591978 stress="-22.91112 0.0 0.0 0.0 -81.97858 0.0 0.0 0.0 -41.05432" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.81126 0.0 2.98147 0.0 0.0 0.0 +In 0.0 3.19421 2.98147 0.0 -0.0 -0.0 +In 2.81126 3.19421 0.0 -0.0 -0.0 -0.0 +P 1.40563 1.5971 4.47221 -0.0 -0.0 0.0 +P 4.21689 1.5971 1.49074 0.0 0.0 -0.0 +P 1.40563 4.79131 1.49074 0.0 0.0 -0.0 +P 4.21689 4.79131 4.47221 -0.0 0.0 0.0 +8 +Lattice="5.708639918 0.0 0.0 0.0 5.87609993 0.0 0.0 0.0 5.846121769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71102348 stress="14.03248 0.0 0.0 0.0 2.09269 0.0 0.0 0.0 4.52497" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.85432 0.0 2.92306 -0.0 0.0 0.0 +In 0.0 2.93805 2.92306 -0.0 0.0 -0.0 +In 2.85432 2.93805 0.0 0.0 -0.0 0.0 +P 1.42716 1.46902 4.38459 -0.0 0.0 -0.0 +P 4.28148 1.46902 1.46153 0.0 -0.0 0.0 +P 1.42716 4.40707 1.46153 0.0 0.0 0.0 +P 4.28148 4.40707 4.38459 -0.0 -0.0 -0.0 +8 +Lattice="5.241502022 0.0 0.0 0.0 6.043500934 0.0 0.0 0.0 5.614393763" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9483308 stress="114.04285 0.0 0.0 0.0 58.30463 0.0 0.0 0.0 103.11388" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.62075 0.0 2.8072 -0.0 -0.0 -0.0 +In 0.0 3.02175 2.8072 -0.0 -0.0 0.0 +In 2.62075 3.02175 0.0 -0.0 -0.0 -0.0 +P 1.31038 1.51088 4.2108 0.0 0.0 0.0 +P 3.93113 1.51088 1.4036 0.0 -0.0 -0.0 +P 1.31038 4.53263 1.4036 0.0 0.0 -0.0 +P 3.93113 4.53263 4.2108 -0.0 -0.0 -0.0 +8 +Lattice="6.346633318 0.0 0.0 0.0 5.195710149 0.0 0.0 0.0 5.746818239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13417254 stress="-26.92755 0.0 0.0 0.0 59.89066 0.0 0.0 0.0 43.76304" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.17332 0.0 2.87341 0.0 0.0 -0.0 +In 0.0 2.59786 2.87341 -0.0 -0.0 0.0 +In 3.17332 2.59786 0.0 -0.0 -0.0 0.0 +P 1.58666 1.29893 4.31011 -0.0 -0.0 -0.0 +P 4.75997 1.29893 1.4367 0.0 -0.0 -0.0 +P 1.58666 3.89678 1.4367 0.0 -0.0 -0.0 +P 4.75997 3.89678 4.31011 0.0 0.0 -0.0 +8 +Lattice="5.504656555 0.0 0.0 0.0 5.668809163 0.0 0.0 0.0 5.215834487" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.6664979 stress="217.3519 0.0 0.0 0.0 204.28875 0.0 0.0 0.0 224.59565" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.75233 0.0 2.60792 0.0 -0.0 -0.0 +In 0.0 2.8344 2.60792 -0.0 0.0 0.0 +In 2.75233 2.8344 0.0 0.0 -0.0 -0.0 +P 1.37616 1.4172 3.91188 0.0 -0.0 -0.0 +P 4.12849 1.4172 1.30396 -0.0 -0.0 -0.0 +P 1.37616 4.25161 1.30396 0.0 -0.0 -0.0 +P 4.12849 4.25161 3.91188 -0.0 -0.0 0.0 +8 +Lattice="5.54529279 0.0 0.0 0.0 5.667630162 0.0 0.0 0.0 5.884011432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.46259083 stress="66.82023 0.0 0.0 0.0 59.91174 0.0 0.0 0.0 41.8166" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.77265 0.0 2.94201 0.0 -0.0 0.0 +In 0.0 2.83382 2.94201 -0.0 -0.0 0.0 +In 2.77265 2.83382 0.0 0.0 -0.0 0.0 +P 1.38632 1.41691 4.41301 -0.0 -0.0 -0.0 +P 4.15897 1.41691 1.471 -0.0 0.0 0.0 +P 1.38632 4.25072 1.471 -0.0 0.0 -0.0 +P 4.15897 4.25072 4.41301 -0.0 0.0 0.0 +8 +Lattice="6.374737856 0.0 0.0 0.0 5.74542791 0.0 0.0 0.0 5.166804985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07805907 stress="-29.77479 0.0 0.0 0.0 45.79961 0.0 0.0 0.0 61.43288" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.18737 0.0 2.5834 -0.0 0.0 -0.0 +In 0.0 2.87271 2.5834 0.0 -0.0 -0.0 +In 3.18737 2.87271 0.0 -0.0 -0.0 0.0 +P 1.59368 1.43636 3.8751 -0.0 0.0 0.0 +P 4.78105 1.43636 1.2917 0.0 0.0 0.0 +P 1.59368 4.30907 1.2917 0.0 0.0 0.0 +P 4.78105 4.30907 3.8751 -0.0 -0.0 0.0 +8 +Lattice="5.309713795 0.0 0.0 0.0 5.92957061 0.0 0.0 0.0 5.954440414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41703276 stress="63.38308 0.0 0.0 0.0 29.57733 0.0 0.0 0.0 26.77951" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.65486 0.0 2.97722 0.0 0.0 -0.0 +In 0.0 2.96479 2.97722 0.0 -0.0 -0.0 +In 2.65486 2.96479 0.0 -0.0 0.0 -0.0 +P 1.32743 1.48239 4.46583 0.0 -0.0 0.0 +P 3.98229 1.48239 1.48861 -0.0 0.0 0.0 +P 1.32743 4.44718 1.48861 -0.0 0.0 0.0 +P 3.98229 4.44718 4.46583 0.0 0.0 0.0 +8 +Lattice="5.703703611 0.0 0.0 0.0 6.121432857 0.0 0.0 0.0 6.058700892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.4679551 stress="-23.68012 0.0 0.0 0.0 -52.89145 0.0 0.0 0.0 -47.21843" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.85185 0.0 3.02935 0.0 -0.0 0.0 +In 0.0 3.06072 3.02935 -0.0 -0.0 -0.0 +In 2.85185 3.06072 0.0 0.0 -0.0 0.0 +P 1.42593 1.53036 4.54403 0.0 0.0 0.0 +P 4.27778 1.53036 1.51468 0.0 0.0 0.0 +P 1.42593 4.59107 1.51468 0.0 0.0 0.0 +P 4.27778 4.59107 4.54403 0.0 0.0 0.0 +8 +Lattice="5.079101515 0.0 0.0 0.0 6.166464738 0.0 0.0 0.0 5.206306841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26472406 stress="227.76986 0.0 0.0 0.0 134.16349 0.0 0.0 0.0 231.19722" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.53955 0.0 2.60315 -0.0 -0.0 -0.0 +In 0.0 3.08323 2.60315 -0.0 0.0 0.0 +In 2.53955 3.08323 0.0 0.0 -0.0 -0.0 +P 1.26978 1.54162 3.90473 0.0 0.0 -0.0 +P 3.80933 1.54162 1.30158 0.0 0.0 -0.0 +P 1.26978 4.62485 1.30158 0.0 0.0 -0.0 +P 3.80933 4.62485 3.90473 0.0 0.0 -0.0 +8 +Lattice="6.332009473 0.0 0.0 0.0 5.152544305 0.0 0.0 0.0 6.219696272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1282619 stress="-52.89186 0.0 0.0 0.0 14.12021 0.0 0.0 0.0 -38.96012" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.166 0.0 3.10985 -0.0 -0.0 0.0 +In 0.0 2.57627 3.10985 -0.0 -0.0 -0.0 +In 3.166 2.57627 0.0 0.0 0.0 -0.0 +P 1.583 1.28814 4.66477 0.0 0.0 0.0 +P 4.74901 1.28814 1.55492 0.0 0.0 0.0 +P 1.583 3.86441 1.55492 0.0 0.0 0.0 +P 4.74901 3.86441 4.66477 0.0 -0.0 0.0 +8 +Lattice="5.11744948 0.0 0.0 0.0 5.986851718 0.0 0.0 0.0 5.90604111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08222169 stress="95.67864 0.0 0.0 0.0 52.19987 0.0 0.0 0.0 61.94849" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.55872 0.0 2.95302 0.0 0.0 -0.0 +In 0.0 2.99343 2.95302 -0.0 -0.0 -0.0 +In 2.55872 2.99343 0.0 -0.0 0.0 -0.0 +P 1.27936 1.49671 4.42953 0.0 0.0 0.0 +P 3.83809 1.49671 1.47651 -0.0 0.0 0.0 +P 1.27936 4.49014 1.47651 -0.0 -0.0 0.0 +P 3.83809 4.49014 4.42953 -0.0 0.0 0.0 +8 +Lattice="5.812967095 0.0 0.0 0.0 6.247959315 0.0 0.0 0.0 6.104987801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1401102 stress="-45.76544 0.0 0.0 0.0 -77.06775 0.0 0.0 0.0 -64.60424" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.90648 0.0 3.05249 0.0 0.0 0.0 +In 0.0 3.12398 3.05249 -0.0 -0.0 0.0 +In 2.90648 3.12398 0.0 0.0 0.0 0.0 +P 1.45324 1.56199 4.57874 0.0 -0.0 -0.0 +P 4.35973 1.56199 1.52625 -0.0 0.0 -0.0 +P 1.45324 4.68597 1.52625 -0.0 -0.0 -0.0 +P 4.35973 4.68597 4.57874 0.0 0.0 -0.0 +8 +Lattice="5.226040969 0.0 0.0 0.0 6.314497571 0.0 0.0 0.0 6.009916234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28172569 stress="26.62157 0.0 0.0 0.0 -44.357 0.0 0.0 0.0 -8.36792" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.61302 0.0 3.00496 -0.0 -0.0 -0.0 +In 0.0 3.15725 3.00496 -0.0 -0.0 0.0 +In 2.61302 3.15725 0.0 -0.0 0.0 -0.0 +P 1.30651 1.57862 4.50744 0.0 0.0 0.0 +P 3.91953 1.57862 1.50248 0.0 0.0 0.0 +P 1.30651 4.73587 1.50248 0.0 0.0 0.0 +P 3.91953 4.73587 4.50744 -0.0 0.0 0.0 +8 +Lattice="6.154156467 0.0 0.0 0.0 6.030542716 0.0 0.0 0.0 5.146649978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28758136 stress="-5.01788 0.0 0.0 0.0 10.0241 0.0 0.0 0.0 51.35558" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.07708 0.0 2.57332 -0.0 0.0 -0.0 +In 0.0 3.01527 2.57332 -0.0 0.0 -0.0 +In 3.07708 3.01527 0.0 0.0 -0.0 0.0 +P 1.53854 1.50764 3.85999 0.0 0.0 0.0 +P 4.61562 1.50764 1.28666 0.0 0.0 0.0 +P 1.53854 4.52291 1.28666 0.0 0.0 0.0 +P 4.61562 4.52291 3.85999 0.0 0.0 0.0 +8 +Lattice="5.33879534 0.0 0.0 0.0 5.154931398 0.0 0.0 0.0 6.421612914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.3050262 stress="130.79622 0.0 0.0 0.0 129.93594 0.0 0.0 0.0 8.38282" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6694 0.0 3.21081 -0.0 -0.0 -0.0 +In 0.0 2.57747 3.21081 0.0 0.0 0.0 +In 2.6694 2.57747 0.0 0.0 -0.0 -0.0 +P 1.3347 1.28873 4.81621 0.0 0.0 0.0 +P 4.0041 1.28873 1.6054 0.0 0.0 -0.0 +P 1.3347 3.8662 1.6054 -0.0 -0.0 0.0 +P 4.0041 3.8662 4.81621 0.0 0.0 -0.0 +8 +Lattice="5.873758127 0.0 0.0 0.0 5.518377117 0.0 0.0 0.0 5.115444897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.95721097 stress="156.68662 0.0 0.0 0.0 191.95355 0.0 0.0 0.0 197.43642" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.93688 0.0 2.55772 -0.0 0.0 -0.0 +In 0.0 2.75919 2.55772 -0.0 0.0 -0.0 +In 2.93688 2.75919 0.0 0.0 -0.0 -0.0 +P 1.46844 1.37959 3.83658 -0.0 0.0 0.0 +P 4.40532 1.37959 1.27886 0.0 0.0 0.0 +P 1.46844 4.13878 1.27886 -0.0 -0.0 0.0 +P 4.40532 4.13878 3.83658 -0.0 -0.0 0.0 +8 +Lattice="5.690974022 0.0 0.0 0.0 6.27155012 0.0 0.0 0.0 5.487289199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.43899557 stress="20.61119 0.0 0.0 0.0 -36.60521 0.0 0.0 0.0 29.23105" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84549 0.0 2.74364 -0.0 -0.0 -0.0 +In 0.0 3.13578 2.74364 0.0 -0.0 0.0 +In 2.84549 3.13578 0.0 0.0 0.0 -0.0 +P 1.42274 1.56789 4.11547 -0.0 0.0 0.0 +P 4.26823 1.56789 1.37182 -0.0 -0.0 0.0 +P 1.42274 4.70366 1.37182 -0.0 -0.0 0.0 +P 4.26823 4.70366 4.11547 -0.0 0.0 0.0 +8 +Lattice="6.160036172 0.0 0.0 0.0 5.346115884 0.0 0.0 0.0 5.139873864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05934352 stress="91.15061 0.0 0.0 0.0 175.81725 0.0 0.0 0.0 175.08254" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.08002 0.0 2.56994 -0.0 0.0 -0.0 +In 0.0 2.67306 2.56994 0.0 -0.0 0.0 +In 3.08002 2.67306 0.0 0.0 -0.0 0.0 +P 1.54001 1.33653 3.85491 -0.0 -0.0 -0.0 +P 4.62003 1.33653 1.28497 -0.0 0.0 -0.0 +P 1.54001 4.00959 1.28497 -0.0 -0.0 -0.0 +P 4.62003 4.00959 3.85491 -0.0 -0.0 -0.0 +8 +Lattice="5.687642871 0.0 0.0 0.0 5.206155559 0.0 0.0 0.0 5.51032484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71493496 stress="198.91547 0.0 0.0 0.0 220.94117 0.0 0.0 0.0 213.48851" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.84382 0.0 2.75516 -0.0 0.0 0.0 +In 0.0 2.60308 2.75516 -0.0 -0.0 0.0 +In 2.84382 2.60308 0.0 -0.0 -0.0 -0.0 +P 1.42191 1.30154 4.13274 -0.0 0.0 -0.0 +P 4.26573 1.30154 1.37758 -0.0 0.0 -0.0 +P 1.42191 3.90462 1.37758 0.0 -0.0 -0.0 +P 4.26573 3.90462 4.13274 0.0 0.0 0.0 +8 +Lattice="5.205925073 0.0 0.0 0.0 6.032836489 0.0 0.0 0.0 5.989672032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33632133 stress="62.35865 0.0 0.0 0.0 17.49809 0.0 0.0 0.0 22.49633" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.60296 0.0 2.99484 0.0 0.0 -0.0 +In 0.0 3.01642 2.99484 0.0 0.0 -0.0 +In 2.60296 3.01642 0.0 0.0 -0.0 0.0 +P 1.30148 1.50821 4.49225 -0.0 0.0 0.0 +P 3.90444 1.50821 1.49742 -0.0 -0.0 0.0 +P 1.30148 4.52463 1.49742 -0.0 -0.0 0.0 +P 3.90444 4.52463 4.49225 -0.0 -0.0 0.0 +8 +Lattice="5.417187408 0.0 0.0 0.0 5.360225871 0.0 0.0 0.0 5.632185204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.79425161 stress="213.65424 0.0 0.0 0.0 215.40489 0.0 0.0 0.0 200.1393" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.70859 0.0 2.81609 -0.0 -0.0 0.0 +In 0.0 2.68011 2.81609 0.0 0.0 0.0 +In 2.70859 2.68011 0.0 0.0 0.0 0.0 +P 1.3543 1.34006 4.22414 -0.0 0.0 -0.0 +P 4.06289 1.34006 1.40805 -0.0 0.0 -0.0 +P 1.3543 4.02017 1.40805 -0.0 -0.0 -0.0 +P 4.06289 4.02017 4.22414 -0.0 -0.0 0.0 +8 +Lattice="6.035828505 0.0 0.0 0.0 5.922948792 0.0 0.0 0.0 6.185296612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.21519129 stress="-59.5328 0.0 0.0 0.0 -51.79131 0.0 0.0 0.0 -71.63242" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.01791 0.0 3.09265 0.0 -0.0 0.0 +In 0.0 2.96147 3.09265 -0.0 0.0 -0.0 +In 3.01791 2.96147 0.0 -0.0 -0.0 -0.0 +P 1.50896 1.48074 4.63897 0.0 -0.0 0.0 +P 4.52687 1.48074 1.54632 0.0 0.0 0.0 +P 1.50896 4.44221 1.54632 0.0 0.0 0.0 +P 4.52687 4.44221 4.63897 0.0 0.0 0.0 +8 +Lattice="6.093909585 0.0 0.0 0.0 6.095245116 0.0 0.0 0.0 6.12240473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98550076 stress="-70.64346 0.0 0.0 0.0 -70.74023 0.0 0.0 0.0 -72.74463" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.04695 0.0 3.0612 -0.0 0.0 -0.0 +In 0.0 3.04762 3.0612 0.0 -0.0 0.0 +In 3.04695 3.04762 0.0 -0.0 -0.0 -0.0 +P 1.52348 1.52381 4.5918 -0.0 0.0 -0.0 +P 4.57043 1.52381 1.5306 -0.0 0.0 0.0 +P 1.52348 4.57143 1.5306 -0.0 -0.0 0.0 +P 4.57043 4.57143 4.5918 -0.0 0.0 0.0 +8 +Lattice="5.340590467 0.0 0.0 0.0 5.64499336 0.0 0.0 0.0 6.436421034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15380832 stress="42.5389 0.0 0.0 0.0 33.87248 0.0 0.0 0.0 -52.27972" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.6703 0.0 3.21821 0.0 0.0 -0.0 +In 0.0 2.8225 3.21821 0.0 0.0 -0.0 +In 2.6703 2.8225 0.0 -0.0 -0.0 -0.0 +P 1.33515 1.41125 4.82732 -0.0 -0.0 -0.0 +P 4.00544 1.41125 1.60911 -0.0 -0.0 0.0 +P 1.33515 4.23375 1.60911 -0.0 -0.0 -0.0 +P 4.00544 4.23375 4.82732 0.0 -0.0 0.0 +8 +Lattice="6.129913627 0.0 0.0 0.0 5.578227458 0.0 0.0 0.0 6.383137754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07617611 stress="-59.48728 0.0 0.0 0.0 -28.41395 0.0 0.0 0.0 -84.66168" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.06496 0.0 3.19157 -0.0 -0.0 -0.0 +In 0.0 2.78911 3.19157 -0.0 0.0 0.0 +In 3.06496 2.78911 0.0 -0.0 -0.0 -0.0 +P 1.53248 1.39456 4.78735 0.0 0.0 -0.0 +P 4.59744 1.39456 1.59578 0.0 0.0 -0.0 +P 1.53248 4.18367 1.59578 0.0 0.0 -0.0 +P 4.59744 4.18367 4.78735 0.0 0.0 -0.0 +8 +Lattice="6.088781453 0.0 0.0 0.0 6.325874527 0.0 0.0 0.0 5.739290575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10211299 stress="-61.53783 0.0 0.0 0.0 -83.12637 0.0 0.0 0.0 -40.51534" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.04439 0.0 2.86965 0.0 0.0 -0.0 +In 0.0 3.16294 2.86965 -0.0 -0.0 0.0 +In 3.04439 3.16294 0.0 -0.0 0.0 -0.0 +P 1.5222 1.58147 4.30447 0.0 -0.0 0.0 +P 4.56659 1.58147 1.43482 0.0 -0.0 0.0 +P 1.5222 4.74441 1.43482 0.0 -0.0 0.0 +P 4.56659 4.74441 4.30447 0.0 0.0 0.0 +8 +Lattice="6.326556966 0.0 0.0 0.0 5.448482706 0.0 0.0 0.0 5.87371324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39252912 stress="-56.94594 0.0 0.0 0.0 10.17604 0.0 0.0 0.0 -9.64864" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.16328 0.0 2.93686 -0.0 -0.0 -0.0 +In 0.0 2.72424 2.93686 -0.0 0.0 0.0 +In 3.16328 2.72424 0.0 0.0 0.0 0.0 +P 1.58164 1.36212 4.40528 -0.0 0.0 0.0 +P 4.74492 1.36212 1.46843 -0.0 0.0 0.0 +P 1.58164 4.08636 1.46843 -0.0 0.0 0.0 +P 4.74492 4.08636 4.40528 -0.0 0.0 0.0 +8 +Lattice="6.194975784 0.0 0.0 0.0 6.191052649 0.0 0.0 0.0 6.423398355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.97481197 stress="-87.34165 0.0 0.0 0.0 -87.09304 0.0 0.0 0.0 -103.94037" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.09749 0.0 3.2117 -0.0 -0.0 0.0 +In 0.0 3.09553 3.2117 0.0 0.0 0.0 +In 3.09749 3.09553 0.0 0.0 -0.0 0.0 +P 1.54874 1.54776 4.81755 -0.0 0.0 0.0 +P 4.64623 1.54776 1.60585 -0.0 0.0 0.0 +P 1.54874 4.64329 1.60585 0.0 -0.0 -0.0 +P 4.64623 4.64329 4.81755 0.0 -0.0 -0.0 +8 +Lattice="6.503616317 0.0 0.0 0.0 5.543827059 0.0 0.0 0.0 5.557025682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16239523 stress="-74.71283 0.0 0.0 0.0 17.67444 0.0 0.0 0.0 17.25868" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.25181 0.0 2.77851 -0.0 -0.0 -0.0 +In 0.0 2.77191 2.77851 0.0 -0.0 0.0 +In 3.25181 2.77191 0.0 -0.0 0.0 0.0 +P 1.6259 1.38596 4.16777 0.0 -0.0 0.0 +P 4.87771 1.38596 1.38926 0.0 0.0 0.0 +P 1.6259 4.15787 1.38926 0.0 0.0 0.0 +P 4.87771 4.15787 4.16777 -0.0 0.0 0.0 +8 +Lattice="5.084429919 0.0 0.0 0.0 5.474134001 0.0 0.0 0.0 5.097897495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.18589704 stress="500.1967 0.0 0.0 0.0 494.31318 0.0 0.0 0.0 500.88299" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.54221 0.0 2.54895 -0.0 0.0 0.0 +In 0.0 2.73707 2.54895 -0.0 0.0 -0.0 +In 2.54221 2.73707 0.0 0.0 0.0 -0.0 +P 1.27111 1.36853 3.82342 0.0 -0.0 -0.0 +P 3.81332 1.36853 1.27447 -0.0 -0.0 -0.0 +P 1.27111 4.1056 1.27447 0.0 -0.0 -0.0 +P 3.81332 4.1056 3.82342 0.0 -0.0 -0.0 +8 +Lattice="6.242923678 0.0 0.0 0.0 5.607675082 0.0 0.0 0.0 5.477321853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39299598 stress="-21.96687 0.0 0.0 0.0 39.53601 0.0 0.0 0.0 44.47999" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.12146 0.0 2.73866 0.0 -0.0 -0.0 +In 0.0 2.80384 2.73866 -0.0 -0.0 -0.0 +In 3.12146 2.80384 0.0 0.0 0.0 0.0 +P 1.56073 1.40192 4.10799 0.0 -0.0 0.0 +P 4.68219 1.40192 1.36933 -0.0 0.0 0.0 +P 1.56073 4.20576 1.36933 -0.0 -0.0 0.0 +P 4.68219 4.20576 4.10799 0.0 -0.0 0.0 +8 +Lattice="6.025198365 0.0 0.0 0.0 5.176683478 0.0 0.0 0.0 5.724407199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98407917 stress="57.71124 0.0 0.0 0.0 109.55596 0.0 0.0 0.0 91.15364" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.0126 0.0 2.8622 -0.0 -0.0 -0.0 +In 0.0 2.58834 2.8622 -0.0 -0.0 0.0 +In 3.0126 2.58834 0.0 0.0 0.0 0.0 +P 1.5063 1.29417 4.29331 0.0 -0.0 -0.0 +P 4.5189 1.29417 1.4311 0.0 -0.0 -0.0 +P 1.5063 3.88251 1.4311 0.0 -0.0 -0.0 +P 4.5189 3.88251 4.29331 0.0 0.0 -0.0 +8 +Lattice="6.047377801 0.0 0.0 0.0 5.586422126 0.0 0.0 0.0 5.265080883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95163819 stress="57.53574 0.0 0.0 0.0 104.63784 0.0 0.0 0.0 113.86025" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.02369 0.0 2.63254 0.0 0.0 0.0 +In 0.0 2.79321 2.63254 -0.0 0.0 -0.0 +In 3.02369 2.79321 0.0 -0.0 0.0 -0.0 +P 1.51184 1.39661 3.94881 -0.0 -0.0 0.0 +P 4.53553 1.39661 1.31627 0.0 -0.0 0.0 +P 1.51184 4.18982 1.31627 -0.0 -0.0 0.0 +P 4.53553 4.18982 3.94881 -0.0 -0.0 0.0 +8 +Lattice="5.98518018 0.0 0.0 0.0 5.320859863 0.0 0.0 0.0 6.396528023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.24193762 stress="-19.19429 0.0 0.0 0.0 10.44644 0.0 0.0 0.0 -65.63813" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.99259 0.0 3.19826 0.0 -0.0 -0.0 +In 0.0 2.66043 3.19826 -0.0 0.0 0.0 +In 2.99259 2.66043 0.0 -0.0 0.0 0.0 +P 1.4963 1.33021 4.7974 0.0 0.0 -0.0 +P 4.48889 1.33021 1.59913 0.0 -0.0 -0.0 +P 1.4963 3.99064 1.59913 -0.0 -0.0 -0.0 +P 4.48889 3.99064 4.7974 -0.0 -0.0 -0.0 +8 +Lattice="6.137990076 0.0 0.0 0.0 5.576530062 0.0 0.0 0.0 6.481479397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87591984 stress="-63.10084 0.0 0.0 0.0 -33.1434 0.0 0.0 0.0 -97.25228" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.069 0.0 3.24074 0.0 0.0 0.0 +In 0.0 2.78827 3.24074 0.0 0.0 -0.0 +In 3.069 2.78827 0.0 0.0 -0.0 -0.0 +P 1.5345 1.39413 4.86111 -0.0 -0.0 -0.0 +P 4.60349 1.39413 1.62037 0.0 -0.0 -0.0 +P 1.5345 4.1824 1.62037 -0.0 -0.0 -0.0 +P 4.60349 4.1824 4.86111 0.0 -0.0 -0.0 +8 +Lattice="5.18003474 0.0 0.0 0.0 5.63578022 0.0 0.0 0.0 5.105252925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.1201446 stress="386.89208 0.0 0.0 0.0 363.82838 0.0 0.0 0.0 384.59031" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.59002 0.0 2.55263 -0.0 0.0 -0.0 +In 0.0 2.81789 2.55263 -0.0 0.0 0.0 +In 2.59002 2.81789 0.0 0.0 0.0 -0.0 +P 1.29501 1.40895 3.82894 -0.0 -0.0 0.0 +P 3.88503 1.40895 1.27631 -0.0 -0.0 0.0 +P 1.29501 4.22684 1.27631 -0.0 -0.0 0.0 +P 3.88503 4.22684 3.82894 -0.0 0.0 0.0 +8 +Lattice="5.833736631 0.0 0.0 0.0 5.821337993 0.0 0.0 0.0 5.325723028" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23180712 stress="66.61793 0.0 0.0 0.0 67.83448 0.0 0.0 0.0 94.31794" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.91687 0.0 2.66286 0.0 0.0 0.0 +In 0.0 2.91067 2.66286 -0.0 0.0 -0.0 +In 2.91687 2.91067 0.0 0.0 0.0 0.0 +P 1.45843 1.45533 3.99429 -0.0 -0.0 -0.0 +P 4.3753 1.45533 1.33143 0.0 0.0 0.0 +P 1.45843 4.366 1.33143 -0.0 0.0 0.0 +P 4.3753 4.366 3.99429 0.0 -0.0 -0.0 +8 +Lattice="5.164934159 0.0 0.0 0.0 5.083310595 0.0 0.0 0.0 5.242554191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.75189792 stress="587.16112 0.0 0.0 0.0 583.74119 0.0 0.0 0.0 587.94154" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.58247 0.0 2.62128 0.0 -0.0 0.0 +In 0.0 2.54166 2.62128 -0.0 -0.0 0.0 +In 2.58247 2.54166 0.0 0.0 -0.0 -0.0 +P 1.29123 1.27083 3.93192 -0.0 0.0 -0.0 +P 3.8737 1.27083 1.31064 -0.0 0.0 -0.0 +P 1.29123 3.81248 1.31064 -0.0 0.0 -0.0 +P 3.8737 3.81248 3.93192 -0.0 0.0 -0.0 +8 +Lattice="5.549913205 0.0 0.0 0.0 5.522084188 0.0 0.0 0.0 6.432432284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23907453 stress="26.39414 0.0 0.0 0.0 27.27606 0.0 0.0 0.0 -59.40942" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.77496 0.0 3.21622 -0.0 -0.0 0.0 +In 0.0 2.76104 3.21622 0.0 0.0 -0.0 +In 2.77496 2.76104 0.0 -0.0 0.0 -0.0 +P 1.38748 1.38052 4.82432 0.0 0.0 0.0 +P 4.16243 1.38052 1.60811 -0.0 -0.0 0.0 +P 1.38748 4.14156 1.60811 -0.0 0.0 -0.0 +P 4.16243 4.14156 4.82432 0.0 -0.0 -0.0 +8 +Lattice="5.985830498 0.0 0.0 0.0 5.359765161 0.0 0.0 0.0 5.399474139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6586922 stress="90.71966 0.0 0.0 0.0 141.83346 0.0 0.0 0.0 140.94276" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.99292 0.0 2.69974 0.0 -0.0 -0.0 +In 0.0 2.67988 2.69974 0.0 0.0 -0.0 +In 2.99292 2.67988 0.0 -0.0 0.0 0.0 +P 1.49646 1.33994 4.04961 0.0 -0.0 -0.0 +P 4.48937 1.33994 1.34987 0.0 -0.0 -0.0 +P 1.49646 4.01982 1.34987 0.0 -0.0 -0.0 +P 4.48937 4.01982 4.04961 0.0 -0.0 -0.0 +8 +Lattice="5.615067527 0.0 0.0 0.0 5.585256558 0.0 0.0 0.0 5.418220822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53059169 stress="150.1251 0.0 0.0 0.0 152.29552 0.0 0.0 0.0 160.61794" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.80753 0.0 2.70911 0.0 0.0 0.0 +In 0.0 2.79263 2.70911 -0.0 -0.0 -0.0 +In 2.80753 2.79263 0.0 -0.0 0.0 0.0 +P 1.40377 1.39631 4.06367 0.0 -0.0 0.0 +P 4.2113 1.39631 1.35456 0.0 0.0 -0.0 +P 1.40377 4.18894 1.35456 0.0 0.0 -0.0 +P 4.2113 4.18894 4.06367 -0.0 -0.0 0.0 +8 +Lattice="6.192720508 0.0 0.0 0.0 5.695732506 0.0 0.0 0.0 5.287248521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25030306 stress="2.41943 0.0 0.0 0.0 56.18176 0.0 0.0 0.0 70.24006" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.09636 0.0 2.64362 -0.0 0.0 -0.0 +In 0.0 2.84787 2.64362 -0.0 0.0 0.0 +In 3.09636 2.84787 0.0 -0.0 0.0 0.0 +P 1.54818 1.42393 3.96544 0.0 -0.0 0.0 +P 4.64454 1.42393 1.32181 0.0 -0.0 0.0 +P 1.54818 4.2718 1.32181 0.0 0.0 -0.0 +P 4.64454 4.2718 3.96544 0.0 -0.0 -0.0 +8 +Lattice="6.435074153 0.0 0.0 0.0 6.412314416 0.0 0.0 0.0 5.615443238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44655603 stress="-96.95032 0.0 0.0 0.0 -94.74425 0.0 0.0 0.0 -46.87404" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.21754 0.0 2.80772 0.0 -0.0 0.0 +In 0.0 3.20616 2.80772 0.0 -0.0 0.0 +In 3.21754 3.20616 0.0 0.0 -0.0 -0.0 +P 1.60877 1.60308 4.21158 -0.0 0.0 -0.0 +P 4.82631 1.60308 1.40386 -0.0 0.0 -0.0 +P 1.60877 4.80924 1.40386 -0.0 0.0 -0.0 +P 4.82631 4.80924 4.21158 -0.0 0.0 -0.0 +8 +Lattice="6.083217253 0.0 0.0 0.0 5.812974976 0.0 0.0 0.0 5.324546993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40387361 stress="9.26835 0.0 0.0 0.0 37.96517 0.0 0.0 0.0 60.24626" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.04161 0.0 2.66227 -0.0 -0.0 -0.0 +In 0.0 2.90649 2.66227 0.0 0.0 -0.0 +In 3.04161 2.90649 0.0 -0.0 0.0 0.0 +P 1.5208 1.45324 3.99341 -0.0 -0.0 0.0 +P 4.56241 1.45324 1.33114 0.0 -0.0 0.0 +P 1.5208 4.35973 1.33114 0.0 0.0 0.0 +P 4.56241 4.35973 3.99341 -0.0 -0.0 0.0 +8 +Lattice="5.381841413 0.0 0.0 0.0 6.207972595 0.0 0.0 0.0 5.275975787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64901469 stress="125.96591 0.0 0.0 0.0 43.67639 0.0 0.0 0.0 127.21419" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.69092 0.0 2.63799 -0.0 -0.0 -0.0 +In 0.0 3.10399 2.63799 0.0 -0.0 -0.0 +In 2.69092 3.10399 0.0 -0.0 0.0 0.0 +P 1.34546 1.55199 3.95698 -0.0 -0.0 -0.0 +P 4.03638 1.55199 1.31899 -0.0 0.0 0.0 +P 1.34546 4.65598 1.31899 -0.0 0.0 0.0 +P 4.03638 4.65598 3.95698 -0.0 -0.0 -0.0 +8 +Lattice="5.179535893 0.0 0.0 0.0 5.123085032 0.0 0.0 0.0 5.58965811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.95941672 stress="397.07011 0.0 0.0 0.0 395.46627 0.0 0.0 0.0 378.96016" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.58977 0.0 2.79483 0.0 0.0 -0.0 +In 0.0 2.56154 2.79483 -0.0 -0.0 0.0 +In 2.58977 2.56154 0.0 -0.0 0.0 0.0 +P 1.29488 1.28077 4.19224 0.0 0.0 -0.0 +P 3.88465 1.28077 1.39741 -0.0 0.0 -0.0 +P 1.29488 3.84231 1.39741 0.0 0.0 -0.0 +P 3.88465 3.84231 4.19224 -0.0 0.0 -0.0 +8 +Lattice="5.276077904 0.0 0.0 0.0 5.515992817 0.0 0.0 0.0 5.823545782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.41150461 stress="168.23858 0.0 0.0 0.0 161.49971 0.0 0.0 0.0 134.58826" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.63804 0.0 2.91177 0.0 0.0 -0.0 +In 0.0 2.758 2.91177 0.0 -0.0 0.0 +In 2.63804 2.758 0.0 0.0 -0.0 -0.0 +P 1.31902 1.379 4.36766 0.0 0.0 -0.0 +P 3.95706 1.379 1.45589 -0.0 -0.0 -0.0 +P 1.31902 4.13699 1.45589 0.0 -0.0 -0.0 +P 3.95706 4.13699 4.36766 -0.0 -0.0 -0.0 +8 +Lattice="6.057295616 0.0 0.0 0.0 5.694898559 0.0 0.0 0.0 6.481860046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88116747 stress="-60.03662 0.0 0.0 0.0 -40.5543 0.0 0.0 0.0 -99.68541" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 3.02865 0.0 3.24093 -0.0 0.0 0.0 +In 0.0 2.84745 3.24093 -0.0 -0.0 0.0 +In 3.02865 2.84745 0.0 -0.0 0.0 -0.0 +P 1.51432 1.42372 4.8614 -0.0 -0.0 0.0 +P 4.54297 1.42372 1.62047 0.0 0.0 0.0 +P 1.51432 4.27117 1.62047 0.0 0.0 0.0 +P 4.54297 4.27117 4.8614 -0.0 -0.0 0.0 +8 +Lattice="6.21020018 0.0 0.0 0.0 5.842124168 0.0 0.0 0.0 5.807682943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48146633 stress="-60.48074 0.0 0.0 0.0 -29.41326 0.0 0.0 0.0 -27.36439" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.1051 0.0 2.90384 0.0 0.0 -0.0 +In 0.0 2.92106 2.90384 -0.0 0.0 -0.0 +In 3.1051 2.92106 0.0 0.0 0.0 0.0 +P 1.55255 1.46053 4.35576 -0.0 -0.0 0.0 +P 4.65765 1.46053 1.45192 -0.0 0.0 0.0 +P 1.55255 4.38159 1.45192 -0.0 0.0 0.0 +P 4.65765 4.38159 4.35576 -0.0 -0.0 0.0 +8 +Lattice="5.976908396 0.0 0.0 0.0 6.052712243 0.0 0.0 0.0 5.225762317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.36376178 stress="20.35723 0.0 0.0 0.0 11.70242 0.0 0.0 0.0 58.25621" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.98845 0.0 2.61288 0.0 0.0 -0.0 +In 0.0 3.02636 2.61288 0.0 0.0 -0.0 +In 2.98845 3.02636 0.0 -0.0 -0.0 0.0 +P 1.49423 1.51318 3.91932 0.0 0.0 0.0 +P 4.48268 1.51318 1.30644 0.0 0.0 0.0 +P 1.49423 4.53953 1.30644 0.0 0.0 0.0 +P 4.48268 4.53953 3.91932 0.0 -0.0 0.0 +8 +Lattice="5.611133666 0.0 0.0 0.0 5.320548219 0.0 0.0 0.0 6.338023214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17149294 stress="52.42015 0.0 0.0 0.0 60.40901 0.0 0.0 0.0 -25.94739" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.80557 0.0 3.16901 0.0 0.0 -0.0 +In 0.0 2.66027 3.16901 -0.0 0.0 0.0 +In 2.80557 2.66027 0.0 0.0 -0.0 0.0 +P 1.40278 1.33014 4.75352 0.0 -0.0 0.0 +P 4.20835 1.33014 1.58451 0.0 -0.0 0.0 +P 1.40278 3.99041 1.58451 0.0 -0.0 -0.0 +P 4.20835 3.99041 4.75352 0.0 -0.0 -0.0 +8 +Lattice="5.201703168 0.0 0.0 0.0 5.823917431 0.0 0.0 0.0 5.473129918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99497347 stress="198.40142 0.0 0.0 0.0 162.34662 0.0 0.0 0.0 193.43039" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.60085 0.0 2.73656 -0.0 0.0 -0.0 +In 0.0 2.91196 2.73656 -0.0 -0.0 -0.0 +In 2.60085 2.91196 0.0 -0.0 0.0 -0.0 +P 1.30043 1.45598 4.10485 0.0 0.0 0.0 +P 3.90128 1.45598 1.36828 0.0 0.0 0.0 +P 1.30043 4.36794 1.36828 0.0 0.0 0.0 +P 3.90128 4.36794 4.10485 0.0 0.0 0.0 +8 +Lattice="5.634885266 0.0 0.0 0.0 6.495287971 0.0 0.0 0.0 6.103494557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84502676 stress="-37.5464 0.0 0.0 0.0 -100.26855 0.0 0.0 0.0 -62.50326" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.81744 0.0 3.05175 0.0 0.0 0.0 +In 0.0 3.24764 3.05175 -0.0 0.0 -0.0 +In 2.81744 3.24764 0.0 0.0 -0.0 0.0 +P 1.40872 1.62382 4.57762 0.0 -0.0 0.0 +P 4.22616 1.62382 1.52587 0.0 0.0 0.0 +P 1.40872 4.87147 1.52587 -0.0 -0.0 0.0 +P 4.22616 4.87147 4.57762 -0.0 0.0 0.0 +8 +Lattice="6.281565792 0.0 0.0 0.0 6.233967707 0.0 0.0 0.0 6.417068537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.69980308 stress="-94.42894 0.0 0.0 0.0 -91.35803 0.0 0.0 0.0 -104.09288" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.14078 0.0 3.20853 -0.0 0.0 0.0 +In 0.0 3.11698 3.20853 0.0 0.0 -0.0 +In 3.14078 3.11698 0.0 -0.0 0.0 0.0 +P 1.57039 1.55849 4.8128 0.0 -0.0 -0.0 +P 4.71117 1.55849 1.60427 0.0 -0.0 -0.0 +P 1.57039 4.67548 1.60427 0.0 -0.0 -0.0 +P 4.71117 4.67548 4.8128 0.0 -0.0 -0.0 +8 +Lattice="5.462598502 0.0 0.0 0.0 5.168088749 0.0 0.0 0.0 5.314623418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.39618318 stress="364.67682 0.0 0.0 0.0 371.01905 0.0 0.0 0.0 370.975" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.7313 0.0 2.65731 0.0 -0.0 -0.0 +In 0.0 2.58404 2.65731 -0.0 -0.0 0.0 +In 2.7313 2.58404 0.0 0.0 0.0 0.0 +P 1.36565 1.29202 3.98597 0.0 0.0 -0.0 +P 4.09695 1.29202 1.32866 0.0 0.0 -0.0 +P 1.36565 3.87607 1.32866 -0.0 0.0 -0.0 +P 4.09695 3.87607 3.98597 -0.0 0.0 0.0 +8 +Lattice="5.221923401 0.0 0.0 0.0 5.840653168 0.0 0.0 0.0 5.792602464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9620267 stress="119.46336 0.0 0.0 0.0 88.47237 0.0 0.0 0.0 93.44173" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.61096 0.0 2.8963 0.0 -0.0 -0.0 +In 0.0 2.92033 2.8963 -0.0 0.0 0.0 +In 2.61096 2.92033 0.0 0.0 -0.0 -0.0 +P 1.30548 1.46016 4.34445 -0.0 0.0 -0.0 +P 3.91644 1.46016 1.44815 -0.0 0.0 0.0 +P 1.30548 4.38049 1.44815 0.0 -0.0 -0.0 +P 3.91644 4.38049 4.34445 -0.0 0.0 -0.0 +8 +Lattice="6.092770667 0.0 0.0 0.0 5.357903241 0.0 0.0 0.0 5.320293037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.58580998 stress="74.03577 0.0 0.0 0.0 140.93797 0.0 0.0 0.0 141.49734" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.04639 0.0 2.66015 0.0 0.0 0.0 +In 0.0 2.67895 2.66015 -0.0 0.0 -0.0 +In 3.04639 2.67895 0.0 0.0 -0.0 -0.0 +P 1.52319 1.33948 3.99022 0.0 -0.0 0.0 +P 4.56958 1.33948 1.33007 -0.0 -0.0 -0.0 +P 1.52319 4.01843 1.33007 -0.0 0.0 -0.0 +P 4.56958 4.01843 3.99022 0.0 0.0 0.0 +8 +Lattice="5.264407518 0.0 0.0 0.0 5.937063062 0.0 0.0 0.0 5.260811138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.73718943 stress="212.54705 0.0 0.0 0.0 159.0244 0.0 0.0 0.0 212.55328" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.6322 0.0 2.63041 0.0 -0.0 -0.0 +In 0.0 2.96853 2.63041 0.0 -0.0 0.0 +In 2.6322 2.96853 0.0 -0.0 0.0 -0.0 +P 1.3161 1.48427 3.94561 -0.0 0.0 0.0 +P 3.94831 1.48427 1.3152 0.0 0.0 0.0 +P 1.3161 4.4528 1.3152 -0.0 0.0 0.0 +P 3.94831 4.4528 3.94561 0.0 -0.0 0.0 +8 +Lattice="5.866327836 0.0 0.0 0.0 5.664055729 0.0 0.0 0.0 6.077304191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64271162 stress="-12.04325 0.0 0.0 0.0 0.36973 0.0 0.0 0.0 -30.917" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.93316 0.0 3.03865 -0.0 -0.0 0.0 +In 0.0 2.83203 3.03865 -0.0 -0.0 0.0 +In 2.93316 2.83203 0.0 -0.0 -0.0 -0.0 +P 1.46658 1.41601 4.55798 0.0 -0.0 -0.0 +P 4.39975 1.41601 1.51933 0.0 -0.0 -0.0 +P 1.46658 4.24804 1.51933 0.0 0.0 -0.0 +P 4.39975 4.24804 4.55798 -0.0 0.0 -0.0 +8 +Lattice="5.48961999 0.0 0.0 0.0 5.416238608 0.0 0.0 0.0 6.017397234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.06390433 stress="102.32938 0.0 0.0 0.0 104.64621 0.0 0.0 0.0 55.44689" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.74481 0.0 3.0087 0.0 -0.0 0.0 +In 0.0 2.70812 3.0087 0.0 0.0 0.0 +In 2.74481 2.70812 0.0 0.0 -0.0 -0.0 +P 1.3724 1.35406 4.51305 -0.0 0.0 0.0 +P 4.11721 1.35406 1.50435 -0.0 0.0 0.0 +P 1.3724 4.06218 1.50435 -0.0 -0.0 -0.0 +P 4.11721 4.06218 4.51305 -0.0 -0.0 -0.0 +8 +Lattice="5.418769246 0.0 0.0 0.0 5.624837829 0.0 0.0 0.0 6.10693057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3506291 stress="68.1435 0.0 0.0 0.0 60.08822 0.0 0.0 0.0 13.47353" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.70938 0.0 3.05347 -0.0 -0.0 -0.0 +In 0.0 2.81242 3.05347 -0.0 0.0 -0.0 +In 2.70938 2.81242 0.0 0.0 0.0 -0.0 +P 1.35469 1.40621 4.5802 0.0 0.0 0.0 +P 4.06408 1.40621 1.52673 0.0 0.0 -0.0 +P 1.35469 4.21863 1.52673 0.0 -0.0 0.0 +P 4.06408 4.21863 4.5802 0.0 0.0 -0.0 +8 +Lattice="6.390664731 0.0 0.0 0.0 5.594995915 0.0 0.0 0.0 5.998182919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20349423 stress="-82.23844 0.0 0.0 0.0 -22.29622 0.0 0.0 0.0 -43.85023" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.19533 0.0 2.99909 0.0 0.0 0.0 +In 0.0 2.7975 2.99909 -0.0 0.0 -0.0 +In 3.19533 2.7975 0.0 -0.0 -0.0 0.0 +P 1.59767 1.39875 4.49864 -0.0 0.0 -0.0 +P 4.793 1.39875 1.49955 0.0 0.0 -0.0 +P 1.59767 4.19625 1.49955 0.0 -0.0 -0.0 +P 4.793 4.19625 4.49864 -0.0 -0.0 -0.0 +8 +Lattice="5.247619582 0.0 0.0 0.0 6.021659908 0.0 0.0 0.0 5.746624302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17182774 stress="92.6079 0.0 0.0 0.0 43.36946 0.0 0.0 0.0 72.90908" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.62381 0.0 2.87331 -0.0 0.0 0.0 +In 0.0 3.01083 2.87331 -0.0 0.0 -0.0 +In 2.62381 3.01083 0.0 -0.0 -0.0 0.0 +P 1.3119 1.50541 4.30997 0.0 0.0 -0.0 +P 3.93571 1.50541 1.43666 0.0 -0.0 -0.0 +P 1.3119 4.51624 1.43666 0.0 -0.0 -0.0 +P 3.93571 4.51624 4.30997 0.0 -0.0 -0.0 +8 +Lattice="5.43719105 0.0 0.0 0.0 5.287004158 0.0 0.0 0.0 5.827360358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.20028774 stress="180.4766 0.0 0.0 0.0 183.81854 0.0 0.0 0.0 148.43577" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.7186 0.0 2.91368 0.0 0.0 0.0 +In 0.0 2.6435 2.91368 -0.0 0.0 -0.0 +In 2.7186 2.6435 0.0 -0.0 -0.0 -0.0 +P 1.3593 1.32175 4.37052 -0.0 -0.0 0.0 +P 4.07789 1.32175 1.45684 -0.0 -0.0 -0.0 +P 1.3593 3.96525 1.45684 -0.0 -0.0 -0.0 +P 4.07789 3.96525 4.37052 0.0 -0.0 -0.0 +8 +Lattice="5.520472714 0.0 0.0 0.0 5.827416242 0.0 0.0 0.0 5.47250192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9956655 stress="115.76996 0.0 0.0 0.0 91.67309 0.0 0.0 0.0 117.80172" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.76024 0.0 2.73625 0.0 -0.0 0.0 +In 0.0 2.91371 2.73625 0.0 -0.0 -0.0 +In 2.76024 2.91371 0.0 0.0 0.0 -0.0 +P 1.38012 1.45685 4.10438 -0.0 -0.0 -0.0 +P 4.14035 1.45685 1.36813 -0.0 -0.0 -0.0 +P 1.38012 4.37056 1.36813 -0.0 0.0 -0.0 +P 4.14035 4.37056 4.10438 0.0 -0.0 -0.0 +8 +Lattice="5.142450403 0.0 0.0 0.0 5.499872425 0.0 0.0 0.0 6.463590919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6417173 stress="94.83228 0.0 0.0 0.0 92.43025 0.0 0.0 0.0 -22.27974" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.57123 0.0 3.2318 0.0 -0.0 -0.0 +In 0.0 2.74994 3.2318 -0.0 0.0 0.0 +In 2.57123 2.74994 0.0 0.0 -0.0 -0.0 +P 1.28561 1.37497 4.84769 -0.0 0.0 0.0 +P 3.85684 1.37497 1.6159 0.0 0.0 0.0 +P 1.28561 4.1249 1.6159 -0.0 0.0 0.0 +P 3.85684 4.1249 4.84769 0.0 0.0 0.0 +8 +Lattice="6.445425989 0.0 0.0 0.0 5.387022269 0.0 0.0 0.0 6.050823089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13342759 stress="-80.90873 0.0 0.0 0.0 -6.16103 0.0 0.0 0.0 -37.68239" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.22271 0.0 3.02541 -0.0 0.0 -0.0 +In 0.0 2.69351 3.02541 -0.0 0.0 0.0 +In 3.22271 2.69351 0.0 -0.0 -0.0 0.0 +P 1.61136 1.34676 4.53812 0.0 0.0 -0.0 +P 4.83407 1.34676 1.51271 0.0 0.0 -0.0 +P 1.61136 4.04027 1.51271 0.0 -0.0 -0.0 +P 4.83407 4.04027 4.53812 0.0 -0.0 -0.0 +8 +Lattice="6.127276967 0.0 0.0 0.0 5.51154035 0.0 0.0 0.0 5.290548668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92785728 stress="43.12862 0.0 0.0 0.0 105.19909 0.0 0.0 0.0 110.31395" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.06364 0.0 2.64527 -0.0 0.0 -0.0 +In 0.0 2.75577 2.64527 -0.0 -0.0 -0.0 +In 3.06364 2.75577 0.0 0.0 -0.0 0.0 +P 1.53182 1.37789 3.96791 0.0 0.0 0.0 +P 4.59546 1.37789 1.32264 -0.0 0.0 0.0 +P 1.53182 4.13366 1.32264 -0.0 0.0 0.0 +P 4.59546 4.13366 3.96791 0.0 0.0 0.0 +8 +Lattice="6.512349798 0.0 0.0 0.0 5.536774401 0.0 0.0 0.0 5.989760001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01680861 stress="-96.00578 0.0 0.0 0.0 -21.39821 0.0 0.0 0.0 -43.23067" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.25617 0.0 2.99488 -0.0 -0.0 0.0 +In 0.0 2.76839 2.99488 -0.0 -0.0 -0.0 +In 3.25617 2.76839 0.0 -0.0 -0.0 -0.0 +P 1.62809 1.38419 4.49232 0.0 0.0 0.0 +P 4.88426 1.38419 1.49744 0.0 0.0 0.0 +P 1.62809 4.15258 1.49744 0.0 -0.0 0.0 +P 4.88426 4.15258 4.49232 0.0 0.0 0.0 +8 +Lattice="5.881491014 0.0 0.0 0.0 5.218132829 0.0 0.0 0.0 5.377299123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86219055 stress="161.48481 0.0 0.0 0.0 205.98703 0.0 0.0 0.0 204.41065" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.94075 0.0 2.68865 0.0 0.0 -0.0 +In 0.0 2.60907 2.68865 -0.0 0.0 0.0 +In 2.94075 2.60907 0.0 -0.0 -0.0 -0.0 +P 1.47037 1.30453 4.03297 0.0 -0.0 0.0 +P 4.41112 1.30453 1.34432 0.0 0.0 -0.0 +P 1.47037 3.9136 1.34432 0.0 0.0 -0.0 +P 4.41112 3.9136 4.03297 0.0 0.0 -0.0 +8 +Lattice="6.267990085 0.0 0.0 0.0 5.088027297 0.0 0.0 0.0 5.177615674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.37496414 stress="100.79174 0.0 0.0 0.0 212.34491 0.0 0.0 0.0 214.96678" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.134 0.0 2.58881 0.0 0.0 0.0 +In 0.0 2.54401 2.58881 -0.0 0.0 0.0 +In 3.134 2.54401 0.0 0.0 -0.0 0.0 +P 1.567 1.27201 3.88321 0.0 -0.0 -0.0 +P 4.70099 1.27201 1.2944 0.0 -0.0 -0.0 +P 1.567 3.81602 1.2944 -0.0 -0.0 -0.0 +P 4.70099 3.81602 3.88321 -0.0 -0.0 -0.0 +8 +Lattice="5.619283723 0.0 0.0 0.0 6.012557815 0.0 0.0 0.0 6.03431227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60882595 stress="-2.49128 0.0 0.0 0.0 -28.64213 0.0 0.0 0.0 -30.65689" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.80964 0.0 3.01716 0.0 -0.0 -0.0 +In 0.0 3.00628 3.01716 -0.0 0.0 0.0 +In 2.80964 3.00628 0.0 -0.0 -0.0 -0.0 +P 1.40482 1.50314 4.52573 0.0 0.0 -0.0 +P 4.21446 1.50314 1.50858 0.0 0.0 -0.0 +P 1.40482 4.50942 1.50858 0.0 0.0 0.0 +P 4.21446 4.50942 4.52573 0.0 0.0 0.0 +8 +Lattice="5.801659383 0.0 0.0 0.0 6.266708136 0.0 0.0 0.0 5.383196156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41164674 stress="14.42173 0.0 0.0 0.0 -34.93947 0.0 0.0 0.0 32.27959" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.90083 0.0 2.6916 0.0 0.0 0.0 +In 0.0 3.13335 2.6916 -0.0 0.0 0.0 +In 2.90083 3.13335 0.0 0.0 -0.0 -0.0 +P 1.45041 1.56668 4.0374 -0.0 0.0 0.0 +P 4.35124 1.56668 1.3458 -0.0 0.0 -0.0 +P 1.45041 4.70003 1.3458 -0.0 0.0 0.0 +P 4.35124 4.70003 4.0374 -0.0 0.0 0.0 +8 +Lattice="5.238094503 0.0 0.0 0.0 6.178694789 0.0 0.0 0.0 6.025566446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.37471854 stress="36.33489 0.0 0.0 0.0 -20.43363 0.0 0.0 0.0 -2.6694" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.61905 0.0 3.01278 -0.0 -0.0 -0.0 +In 0.0 3.08935 3.01278 0.0 0.0 0.0 +In 2.61905 3.08935 0.0 0.0 -0.0 -0.0 +P 1.30952 1.54467 4.51917 -0.0 0.0 0.0 +P 3.92857 1.54467 1.50639 0.0 0.0 0.0 +P 1.30952 4.63402 1.50639 -0.0 0.0 0.0 +P 3.92857 4.63402 4.51917 0.0 -0.0 0.0 +8 +Lattice="5.912118926 0.0 0.0 0.0 5.8276269 0.0 0.0 0.0 6.095893464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5528798 stress="-33.67733 0.0 0.0 0.0 -28.09752 0.0 0.0 0.0 -48.97991" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95606 0.0 3.04795 0.0 -0.0 0.0 +In 0.0 2.91381 3.04795 -0.0 0.0 0.0 +In 2.95606 2.91381 0.0 -0.0 0.0 0.0 +P 1.47803 1.45691 4.57192 -0.0 0.0 -0.0 +P 4.43409 1.45691 1.52397 -0.0 0.0 -0.0 +P 1.47803 4.37072 1.52397 0.0 0.0 -0.0 +P 4.43409 4.37072 4.57192 -0.0 0.0 -0.0 +8 +Lattice="6.235885693 0.0 0.0 0.0 5.240891918 0.0 0.0 0.0 5.45187279" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74907836 stress="30.43081 0.0 0.0 0.0 115.91826 0.0 0.0 0.0 113.03108" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.11794 0.0 2.72594 -0.0 0.0 -0.0 +In 0.0 2.62045 2.72594 -0.0 0.0 -0.0 +In 3.11794 2.62045 0.0 0.0 -0.0 0.0 +P 1.55897 1.31022 4.0889 0.0 0.0 0.0 +P 4.67691 1.31022 1.36297 0.0 0.0 0.0 +P 1.55897 3.93067 1.36297 -0.0 0.0 0.0 +P 4.67691 3.93067 4.0889 -0.0 -0.0 0.0 +8 +Lattice="5.476429975 0.0 0.0 0.0 6.5077859 0.0 0.0 0.0 6.058058987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98660224 stress="-19.5495 0.0 0.0 0.0 -94.67225 0.0 0.0 0.0 -47.72679" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.73821 0.0 3.02903 0.0 0.0 -0.0 +In 0.0 3.25389 3.02903 0.0 -0.0 -0.0 +In 2.73821 3.25389 0.0 -0.0 0.0 0.0 +P 1.36911 1.62695 4.54354 0.0 -0.0 -0.0 +P 4.10732 1.62695 1.51451 0.0 0.0 0.0 +P 1.36911 4.88084 1.51451 0.0 -0.0 -0.0 +P 4.10732 4.88084 4.54354 0.0 0.0 -0.0 +8 +Lattice="6.251259853 0.0 0.0 0.0 5.109944342 0.0 0.0 0.0 6.361770155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05536061 stress="-41.95453 0.0 0.0 0.0 13.70216 0.0 0.0 0.0 -55.95242" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.12563 0.0 3.18089 0.0 -0.0 -0.0 +In 0.0 2.55497 3.18089 -0.0 0.0 -0.0 +In 3.12563 2.55497 0.0 0.0 0.0 -0.0 +P 1.56281 1.27749 4.77133 0.0 -0.0 0.0 +P 4.68844 1.27749 1.59044 0.0 -0.0 0.0 +P 1.56281 3.83246 1.59044 0.0 -0.0 0.0 +P 4.68844 3.83246 4.77133 0.0 -0.0 0.0 +8 +Lattice="6.017900143 0.0 0.0 0.0 6.148687975 0.0 0.0 0.0 6.288296058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.70848743 stress="-69.48436 0.0 0.0 0.0 -78.08863 0.0 0.0 0.0 -89.08574" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.00895 0.0 3.14415 0.0 0.0 -0.0 +In 0.0 3.07434 3.14415 -0.0 0.0 0.0 +In 3.00895 3.07434 0.0 0.0 0.0 0.0 +P 1.50448 1.53717 4.71622 -0.0 0.0 0.0 +P 4.51343 1.53717 1.57207 -0.0 -0.0 0.0 +P 1.50448 4.61152 1.57207 0.0 0.0 0.0 +P 4.51343 4.61152 4.71622 -0.0 -0.0 0.0 +8 +Lattice="5.297524954 0.0 0.0 0.0 5.367453152 0.0 0.0 0.0 6.253995787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.69848404 stress="118.49449 0.0 0.0 0.0 117.66311 0.0 0.0 0.0 29.31495" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.64876 0.0 3.127 -0.0 0.0 0.0 +In 0.0 2.68373 3.127 -0.0 0.0 0.0 +In 2.64876 2.68373 0.0 -0.0 -0.0 -0.0 +P 1.32438 1.34186 4.6905 0.0 -0.0 -0.0 +P 3.97314 1.34186 1.5635 0.0 0.0 -0.0 +P 1.32438 4.02559 1.5635 0.0 -0.0 -0.0 +P 3.97314 4.02559 4.6905 0.0 -0.0 -0.0 +8 +Lattice="5.414810637 0.0 0.0 0.0 6.001402326 0.0 0.0 0.0 6.450927446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1581976 stress="-5.68122 0.0 0.0 0.0 -33.0176 0.0 0.0 0.0 -81.46387" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.70741 0.0 3.22546 -0.0 -0.0 -0.0 +In 0.0 3.0007 3.22546 0.0 -0.0 0.0 +In 2.70741 3.0007 0.0 -0.0 0.0 0.0 +P 1.3537 1.50035 4.8382 0.0 -0.0 0.0 +P 4.06111 1.50035 1.61273 -0.0 -0.0 -0.0 +P 1.3537 4.50105 1.61273 0.0 -0.0 0.0 +P 4.06111 4.50105 4.8382 -0.0 -0.0 -0.0 +8 +Lattice="6.264560358 0.0 0.0 0.0 5.197831123 0.0 0.0 0.0 5.816290865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2271875 stress="-15.49727 0.0 0.0 0.0 58.9339 0.0 0.0 0.0 37.23011" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.13228 0.0 2.90815 -0.0 0.0 -0.0 +In 0.0 2.59892 2.90815 0.0 -0.0 0.0 +In 3.13228 2.59892 0.0 -0.0 -0.0 0.0 +P 1.56614 1.29946 4.36222 0.0 0.0 -0.0 +P 4.69842 1.29946 1.45407 0.0 0.0 0.0 +P 1.56614 3.89837 1.45407 0.0 0.0 -0.0 +P 4.69842 3.89837 4.36222 0.0 0.0 0.0 +8 +Lattice="5.997611291 0.0 0.0 0.0 6.476731023 0.0 0.0 0.0 5.451671567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10974495 stress="-36.58314 0.0 0.0 0.0 -87.21709 0.0 0.0 0.0 -10.97409" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.99881 0.0 2.72584 0.0 0.0 0.0 +In 0.0 3.23837 2.72584 0.0 -0.0 0.0 +In 2.99881 3.23837 0.0 -0.0 0.0 -0.0 +P 1.4994 1.61918 4.08875 0.0 0.0 -0.0 +P 4.49821 1.61918 1.36292 0.0 0.0 -0.0 +P 1.4994 4.85755 1.36292 -0.0 -0.0 -0.0 +P 4.49821 4.85755 4.08875 0.0 -0.0 -0.0 +8 +Lattice="5.408232332 0.0 0.0 0.0 6.29010755 0.0 0.0 0.0 5.512218707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18945929 stress="65.60001 0.0 0.0 0.0 -14.51517 0.0 0.0 0.0 62.81099" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.70412 0.0 2.75611 0.0 -0.0 0.0 +In 0.0 3.14505 2.75611 -0.0 0.0 -0.0 +In 2.70412 3.14505 0.0 -0.0 -0.0 0.0 +P 1.35206 1.57253 4.13416 0.0 0.0 -0.0 +P 4.05617 1.57253 1.37805 0.0 0.0 -0.0 +P 1.35206 4.71758 1.37805 -0.0 0.0 -0.0 +P 4.05617 4.71758 4.13416 0.0 0.0 -0.0 +8 +Lattice="5.69158331 0.0 0.0 0.0 6.162287325 0.0 0.0 0.0 5.103280439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87240443 stress="94.09861 0.0 0.0 0.0 38.14461 0.0 0.0 0.0 107.92837" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.84579 0.0 2.55164 -0.0 -0.0 0.0 +In 0.0 3.08114 2.55164 0.0 0.0 -0.0 +In 2.84579 3.08114 0.0 -0.0 -0.0 0.0 +P 1.4229 1.54057 3.82746 -0.0 -0.0 0.0 +P 4.26869 1.54057 1.27582 0.0 0.0 -0.0 +P 1.4229 4.62172 1.27582 -0.0 0.0 0.0 +P 4.26869 4.62172 3.82746 -0.0 0.0 -0.0 +8 +Lattice="5.112162642 0.0 0.0 0.0 5.965057643 0.0 0.0 0.0 5.801961205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88970065 stress="117.97473 0.0 0.0 0.0 74.11787 0.0 0.0 0.0 93.04502" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.55608 0.0 2.90098 -0.0 -0.0 -0.0 +In 0.0 2.98253 2.90098 0.0 0.0 0.0 +In 2.55608 2.98253 0.0 -0.0 -0.0 -0.0 +P 1.27804 1.49126 4.35147 -0.0 0.0 -0.0 +P 3.83412 1.49126 1.45049 -0.0 0.0 0.0 +P 1.27804 4.47379 1.45049 -0.0 0.0 0.0 +P 3.83412 4.47379 4.35147 0.0 0.0 0.0 +8 +Lattice="5.995267339 0.0 0.0 0.0 5.409427768 0.0 0.0 0.0 5.825002649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49810833 stress="16.00029 0.0 0.0 0.0 54.94402 0.0 0.0 0.0 33.01217" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.99763 0.0 2.9125 0.0 -0.0 -0.0 +In 0.0 2.70471 2.9125 -0.0 -0.0 -0.0 +In 2.99763 2.70471 0.0 0.0 0.0 0.0 +P 1.49882 1.35236 4.36875 -0.0 0.0 -0.0 +P 4.49645 1.35236 1.45625 -0.0 -0.0 -0.0 +P 1.49882 4.05707 1.45625 -0.0 0.0 -0.0 +P 4.49645 4.05707 4.36875 -0.0 0.0 -0.0 +8 +Lattice="5.221573154 0.0 0.0 0.0 5.534840136 0.0 0.0 0.0 5.492943124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.09178528 stress="264.39007 0.0 0.0 0.0 254.34798 0.0 0.0 0.0 257.11771" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.61079 0.0 2.74647 -0.0 -0.0 -0.0 +In 0.0 2.76742 2.74647 -0.0 0.0 -0.0 +In 2.61079 2.76742 0.0 -0.0 -0.0 -0.0 +P 1.30539 1.38371 4.11971 0.0 0.0 0.0 +P 3.91618 1.38371 1.37324 0.0 0.0 0.0 +P 1.30539 4.15113 1.37324 -0.0 -0.0 -0.0 +P 3.91618 4.15113 4.11971 0.0 0.0 0.0 +8 +Lattice="5.232734942 0.0 0.0 0.0 6.452403033 0.0 0.0 0.0 6.456222792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64255672 stress="-17.63096 0.0 0.0 0.0 -84.14285 0.0 0.0 0.0 -84.58614" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.61637 0.0 3.22811 0.0 -0.0 -0.0 +In 0.0 3.2262 3.22811 -0.0 -0.0 0.0 +In 2.61637 3.2262 0.0 -0.0 -0.0 0.0 +P 1.30818 1.6131 4.84217 -0.0 0.0 -0.0 +P 3.92455 1.6131 1.61406 -0.0 0.0 -0.0 +P 1.30818 4.8393 1.61406 0.0 0.0 -0.0 +P 3.92455 4.8393 4.84217 0.0 0.0 -0.0 +8 +Lattice="5.366682755 0.0 0.0 0.0 6.243784129 0.0 0.0 0.0 5.237822236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53226806 stress="132.35514 0.0 0.0 0.0 42.31079 0.0 0.0 0.0 133.24804" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.68334 0.0 2.61891 0.0 -0.0 0.0 +In 0.0 3.12189 2.61891 0.0 -0.0 0.0 +In 2.68334 3.12189 0.0 -0.0 0.0 0.0 +P 1.34167 1.56095 3.92837 -0.0 -0.0 -0.0 +P 4.02501 1.56095 1.30946 -0.0 0.0 -0.0 +P 1.34167 4.68284 1.30946 0.0 0.0 -0.0 +P 4.02501 4.68284 3.92837 0.0 -0.0 -0.0 +8 +Lattice="5.460839939 0.0 0.0 0.0 6.483866513 0.0 0.0 0.0 5.170474059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.61645032 stress="92.93353 0.0 0.0 0.0 -26.44939 0.0 0.0 0.0 94.58281" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.73042 0.0 2.58524 -0.0 -0.0 0.0 +In 0.0 3.24193 2.58524 -0.0 -0.0 -0.0 +In 2.73042 3.24193 0.0 -0.0 0.0 -0.0 +P 1.36521 1.62097 3.87786 0.0 0.0 0.0 +P 4.09563 1.62097 1.29262 0.0 0.0 -0.0 +P 1.36521 4.8629 1.29262 0.0 0.0 -0.0 +P 4.09563 4.8629 3.87786 0.0 0.0 -0.0 +8 +Lattice="5.746994137 0.0 0.0 0.0 6.390986356 0.0 0.0 0.0 5.676819997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33706113 stress="-16.47866 0.0 0.0 0.0 -75.45434 0.0 0.0 0.0 -13.05558" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.8735 0.0 2.83841 0.0 0.0 -0.0 +In 0.0 3.19549 2.83841 -0.0 -0.0 -0.0 +In 2.8735 3.19549 0.0 0.0 0.0 -0.0 +P 1.43675 1.59775 4.25761 -0.0 0.0 0.0 +P 4.31025 1.59775 1.4192 -0.0 -0.0 0.0 +P 1.43675 4.79324 1.4192 -0.0 -0.0 0.0 +P 4.31025 4.79324 4.25761 -0.0 0.0 0.0 +8 +Lattice="5.826851093 0.0 0.0 0.0 5.661040365 0.0 0.0 0.0 6.162128981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.58927092 stress="-11.90932 0.0 0.0 0.0 -2.3953 0.0 0.0 0.0 -42.12402" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.91343 0.0 3.08106 -0.0 0.0 -0.0 +In 0.0 2.83052 3.08106 0.0 0.0 -0.0 +In 2.91343 2.83052 0.0 0.0 -0.0 -0.0 +P 1.45671 1.41526 4.6216 0.0 -0.0 0.0 +P 4.37014 1.41526 1.54053 0.0 -0.0 0.0 +P 1.45671 4.24578 1.54053 0.0 -0.0 0.0 +P 4.37014 4.24578 4.6216 -0.0 -0.0 0.0 +8 +Lattice="5.668552408 0.0 0.0 0.0 5.402255788 0.0 0.0 0.0 6.37307789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28361504 stress="26.71189 0.0 0.0 0.0 35.82102 0.0 0.0 0.0 -47.05262" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.83428 0.0 3.18654 -0.0 -0.0 0.0 +In 0.0 2.70113 3.18654 0.0 -0.0 -0.0 +In 2.83428 2.70113 0.0 0.0 0.0 0.0 +P 1.41714 1.35056 4.77981 0.0 -0.0 0.0 +P 4.25141 1.35056 1.59327 0.0 -0.0 0.0 +P 1.41714 4.05169 1.59327 -0.0 0.0 -0.0 +P 4.25141 4.05169 4.77981 -0.0 0.0 -0.0 +8 +Lattice="6.21108792 0.0 0.0 0.0 5.451397388 0.0 0.0 0.0 5.903076967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49831134 stress="-38.61054 0.0 0.0 0.0 16.33587 0.0 0.0 0.0 -6.80968" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.10554 0.0 2.95154 0.0 -0.0 -0.0 +In 0.0 2.7257 2.95154 -0.0 0.0 -0.0 +In 3.10554 2.7257 0.0 -0.0 0.0 0.0 +P 1.55277 1.36285 4.42731 -0.0 -0.0 0.0 +P 4.65832 1.36285 1.47577 -0.0 -0.0 0.0 +P 1.55277 4.08855 1.47577 -0.0 -0.0 -0.0 +P 4.65832 4.08855 4.42731 -0.0 -0.0 0.0 +8 +Lattice="5.789622121 0.0 0.0 0.0 5.114454062 0.0 0.0 0.0 5.562098413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86418265 stress="175.62027 0.0 0.0 0.0 206.26431 0.0 0.0 0.0 197.7898" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.89481 0.0 2.78105 0.0 0.0 -0.0 +In 0.0 2.55723 2.78105 0.0 0.0 0.0 +In 2.89481 2.55723 0.0 -0.0 0.0 -0.0 +P 1.44741 1.27861 4.17157 -0.0 -0.0 -0.0 +P 4.34222 1.27861 1.39052 -0.0 -0.0 0.0 +P 1.44741 3.83584 1.39052 -0.0 -0.0 -0.0 +P 4.34222 3.83584 4.17157 -0.0 -0.0 0.0 +8 +Lattice="5.842076622 0.0 0.0 0.0 5.148816898 0.0 0.0 0.0 6.380243567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12571285 stress="28.52295 0.0 0.0 0.0 50.33266 0.0 0.0 0.0 -37.45421" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.92104 0.0 3.19012 -0.0 -0.0 -0.0 +In 0.0 2.57441 3.19012 -0.0 0.0 -0.0 +In 2.92104 2.57441 0.0 0.0 -0.0 0.0 +P 1.46052 1.2872 4.78518 -0.0 0.0 -0.0 +P 4.38156 1.2872 1.59506 -0.0 0.0 -0.0 +P 1.46052 3.86161 1.59506 0.0 0.0 0.0 +P 4.38156 3.86161 4.78518 0.0 -0.0 0.0 +8 +Lattice="5.4342748 0.0 0.0 0.0 5.110064959 0.0 0.0 0.0 6.103711376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16018574 stress="170.2442 0.0 0.0 0.0 171.07981 0.0 0.0 0.0 98.40923" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.71714 0.0 3.05186 -0.0 -0.0 -0.0 +In 0.0 2.55503 3.05186 0.0 0.0 -0.0 +In 2.71714 2.55503 0.0 -0.0 0.0 0.0 +P 1.35857 1.27752 4.57778 0.0 0.0 0.0 +P 4.07571 1.27752 1.52593 0.0 0.0 0.0 +P 1.35857 3.83255 1.52593 -0.0 -0.0 0.0 +P 4.07571 3.83255 4.57778 -0.0 -0.0 -0.0 +8 +Lattice="5.911890989 0.0 0.0 0.0 6.396716796 0.0 0.0 0.0 6.032045959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84172597 stress="-57.95678 0.0 0.0 0.0 -95.56903 0.0 0.0 0.0 -65.23208" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.95595 0.0 3.01602 -0.0 -0.0 -0.0 +In 0.0 3.19836 3.01602 -0.0 0.0 0.0 +In 2.95595 3.19836 0.0 -0.0 -0.0 0.0 +P 1.47797 1.59918 4.52403 0.0 -0.0 -0.0 +P 4.43392 1.59918 1.50801 0.0 0.0 -0.0 +P 1.47797 4.79754 1.50801 -0.0 -0.0 0.0 +P 4.43392 4.79754 4.52403 0.0 -0.0 0.0 +8 +Lattice="5.202961694 0.0 0.0 0.0 5.867448874 0.0 0.0 0.0 5.532424579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.31755842 stress="173.43851 0.0 0.0 0.0 134.11868 0.0 0.0 0.0 165.85879" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.60148 0.0 2.76621 0.0 -0.0 0.0 +In 0.0 2.93372 2.76621 0.0 0.0 0.0 +In 2.60148 2.93372 0.0 -0.0 -0.0 -0.0 +P 1.30074 1.46686 4.14932 -0.0 0.0 -0.0 +P 3.90222 1.46686 1.38311 -0.0 0.0 -0.0 +P 1.30074 4.40059 1.38311 -0.0 0.0 -0.0 +P 3.90222 4.40059 4.14932 -0.0 0.0 -0.0 +8 +Lattice="5.611610701 0.0 0.0 0.0 6.045690033 0.0 0.0 0.0 5.334832592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15256177 stress="85.4393 0.0 0.0 0.0 42.47129 0.0 0.0 0.0 95.10402" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.80581 0.0 2.66742 -0.0 0.0 0.0 +In 0.0 3.02285 2.66742 -0.0 0.0 -0.0 +In 2.80581 3.02285 0.0 -0.0 0.0 -0.0 +P 1.4029 1.51142 4.00112 -0.0 0.0 0.0 +P 4.20871 1.51142 1.33371 -0.0 -0.0 -0.0 +P 1.4029 4.53427 1.33371 -0.0 -0.0 -0.0 +P 4.20871 4.53427 4.00112 -0.0 0.0 -0.0 +8 +Lattice="5.281431996 0.0 0.0 0.0 5.096310568 0.0 0.0 0.0 5.90720289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.95761802 stress="265.82027 0.0 0.0 0.0 263.02865 0.0 0.0 0.0 211.47416" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.64072 0.0 2.9536 -0.0 0.0 -0.0 +In 0.0 2.54816 2.9536 -0.0 -0.0 0.0 +In 2.64072 2.54816 0.0 0.0 0.0 0.0 +P 1.32036 1.27408 4.4304 -0.0 0.0 0.0 +P 3.96107 1.27408 1.4768 -0.0 0.0 0.0 +P 1.32036 3.82223 1.4768 -0.0 -0.0 0.0 +P 3.96107 3.82223 4.4304 -0.0 0.0 0.0 +8 +Lattice="5.193283055 0.0 0.0 0.0 5.262551463 0.0 0.0 0.0 5.527310345" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.61909272 stress="357.5309 0.0 0.0 0.0 357.76557 0.0 0.0 0.0 346.21902" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.59664 0.0 2.76366 0.0 -0.0 0.0 +In 0.0 2.63128 2.76366 -0.0 0.0 -0.0 +In 2.59664 2.63128 0.0 0.0 -0.0 0.0 +P 1.29832 1.31564 4.14548 -0.0 -0.0 -0.0 +P 3.89496 1.31564 1.38183 -0.0 -0.0 -0.0 +P 1.29832 3.94691 1.38183 -0.0 -0.0 -0.0 +P 3.89496 3.94691 4.14548 -0.0 -0.0 -0.0 +8 +Lattice="5.994914785 0.0 0.0 0.0 5.739391664 0.0 0.0 0.0 5.128302051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85506345 stress="72.61882 0.0 0.0 0.0 101.67375 0.0 0.0 0.0 121.27872" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.99746 0.0 2.56415 -0.0 0.0 -0.0 +In 0.0 2.8697 2.56415 0.0 -0.0 0.0 +In 2.99746 2.8697 0.0 -0.0 -0.0 -0.0 +P 1.49873 1.43485 3.84623 -0.0 0.0 -0.0 +P 4.49619 1.43485 1.28208 0.0 -0.0 -0.0 +P 1.49873 4.30454 1.28208 0.0 -0.0 -0.0 +P 4.49619 4.30454 3.84623 -0.0 -0.0 -0.0 +8 +Lattice="5.443778217 0.0 0.0 0.0 6.285333476 0.0 0.0 0.0 5.304734818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.89464269 stress="95.22835 0.0 0.0 0.0 8.55617 0.0 0.0 0.0 97.5682" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.72189 0.0 2.65237 -0.0 0.0 0.0 +In 0.0 3.14267 2.65237 -0.0 0.0 0.0 +In 2.72189 3.14267 0.0 -0.0 -0.0 0.0 +P 1.36094 1.57133 3.97855 0.0 -0.0 -0.0 +P 4.08283 1.57133 1.32618 0.0 -0.0 -0.0 +P 1.36094 4.714 1.32618 0.0 0.0 -0.0 +P 4.08283 4.714 3.97855 0.0 -0.0 -0.0 +8 +Lattice="6.136094402 0.0 0.0 0.0 5.672766977 0.0 0.0 0.0 5.85802068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.6013366 stress="-40.90164 0.0 0.0 0.0 -4.93727 0.0 0.0 0.0 -15.93736" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.06805 0.0 2.92901 0.0 -0.0 -0.0 +In 0.0 2.83638 2.92901 -0.0 -0.0 0.0 +In 3.06805 2.83638 0.0 0.0 0.0 0.0 +P 1.53402 1.41819 4.39352 -0.0 -0.0 0.0 +P 4.60207 1.41819 1.46451 -0.0 0.0 0.0 +P 1.53402 4.25458 1.46451 -0.0 0.0 0.0 +P 4.60207 4.25458 4.39352 -0.0 0.0 0.0 +8 +Lattice="6.004421344 0.0 0.0 0.0 5.955265394 0.0 0.0 0.0 5.736146357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64391104 stress="-31.47981 0.0 0.0 0.0 -27.26091 0.0 0.0 0.0 -12.1251" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.00221 0.0 2.86807 0.0 0.0 -0.0 +In 0.0 2.97763 2.86807 0.0 0.0 0.0 +In 3.00221 2.97763 0.0 0.0 -0.0 0.0 +P 1.50111 1.48882 4.30211 0.0 -0.0 -0.0 +P 4.50332 1.48882 1.43404 -0.0 -0.0 -0.0 +P 1.50111 4.46645 1.43404 -0.0 -0.0 -0.0 +P 4.50332 4.46645 4.30211 -0.0 -0.0 -0.0 +8 +Lattice="5.573258307 0.0 0.0 0.0 6.138352375 0.0 0.0 0.0 5.394364484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25124586 stress="70.94005 0.0 0.0 0.0 15.76944 0.0 0.0 0.0 76.91095" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.78663 0.0 2.69718 0.0 0.0 -0.0 +In 0.0 3.06918 2.69718 -0.0 0.0 -0.0 +In 2.78663 3.06918 0.0 -0.0 -0.0 0.0 +P 1.39331 1.53459 4.04577 0.0 0.0 -0.0 +P 4.17994 1.53459 1.34859 0.0 -0.0 0.0 +P 1.39331 4.60376 1.34859 0.0 -0.0 0.0 +P 4.17994 4.60376 4.04577 -0.0 0.0 -0.0 +8 +Lattice="5.840064574 0.0 0.0 0.0 6.241670886 0.0 0.0 0.0 5.482317169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49052576 stress="-1.76915 0.0 0.0 0.0 -42.31814 0.0 0.0 0.0 15.82486" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.92003 0.0 2.74116 0.0 -0.0 -0.0 +In 0.0 3.12084 2.74116 -0.0 -0.0 0.0 +In 2.92003 3.12084 0.0 0.0 -0.0 -0.0 +P 1.46002 1.56042 4.11174 -0.0 0.0 0.0 +P 4.38005 1.56042 1.37058 0.0 0.0 -0.0 +P 1.46002 4.68125 1.37058 -0.0 0.0 -0.0 +P 4.38005 4.68125 4.11174 0.0 -0.0 -0.0 +8 +Lattice="6.402429035 0.0 0.0 0.0 5.964852015 0.0 0.0 0.0 5.844497459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00996625 stress="-92.70375 0.0 0.0 0.0 -55.15945 0.0 0.0 0.0 -48.19614" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.20121 0.0 2.92225 0.0 0.0 -0.0 +In 0.0 2.98243 2.92225 0.0 0.0 -0.0 +In 3.20121 2.98243 0.0 -0.0 -0.0 0.0 +P 1.60061 1.49121 4.38337 0.0 0.0 -0.0 +P 4.80182 1.49121 1.46112 -0.0 0.0 -0.0 +P 1.60061 4.47364 1.46112 -0.0 0.0 -0.0 +P 4.80182 4.47364 4.38337 0.0 0.0 -0.0 +8 +Lattice="5.137480633 0.0 0.0 0.0 6.066393886 0.0 0.0 0.0 6.407004118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12342029 stress="23.81377 0.0 0.0 0.0 -14.59208 0.0 0.0 0.0 -57.02442" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.56874 0.0 3.2035 -0.0 0.0 0.0 +In 0.0 3.0332 3.2035 0.0 -0.0 -0.0 +In 2.56874 3.0332 0.0 -0.0 -0.0 -0.0 +P 1.28437 1.5166 4.80525 0.0 -0.0 0.0 +P 3.85311 1.5166 1.60175 0.0 -0.0 -0.0 +P 1.28437 4.5498 1.60175 0.0 -0.0 0.0 +P 3.85311 4.5498 4.80525 0.0 0.0 0.0 +8 +Lattice="6.2152066 0.0 0.0 0.0 6.320566481 0.0 0.0 0.0 6.436278968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.60069974 stress="-90.28367 0.0 0.0 0.0 -97.01455 0.0 0.0 0.0 -105.33535" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.1076 0.0 3.21814 0.0 0.0 0.0 +In 0.0 3.16028 3.21814 0.0 0.0 -0.0 +In 3.1076 3.16028 0.0 -0.0 0.0 0.0 +P 1.5538 1.58014 4.82721 0.0 -0.0 0.0 +P 4.6614 1.58014 1.60907 -0.0 -0.0 -0.0 +P 1.5538 4.74042 1.60907 0.0 -0.0 0.0 +P 4.6614 4.74042 4.82721 -0.0 -0.0 -0.0 +8 +Lattice="6.194390811 0.0 0.0 0.0 5.572548034 0.0 0.0 0.0 5.750845485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55416607 stress="-34.64385 0.0 0.0 0.0 16.0729 0.0 0.0 0.0 6.94008" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.0972 0.0 2.87542 -0.0 0.0 -0.0 +In 0.0 2.78627 2.87542 -0.0 -0.0 0.0 +In 3.0972 2.78627 0.0 0.0 -0.0 -0.0 +P 1.5486 1.39314 4.31313 -0.0 0.0 -0.0 +P 4.64579 1.39314 1.43771 -0.0 -0.0 -0.0 +P 1.5486 4.17941 1.43771 0.0 -0.0 -0.0 +P 4.64579 4.17941 4.31313 0.0 -0.0 0.0 +8 +Lattice="6.381036312 0.0 0.0 0.0 6.49637318 0.0 0.0 0.0 5.7962323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.1201504 stress="-96.57356 0.0 0.0 0.0 -106.69116 0.0 0.0 0.0 -61.7985" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 3.19052 0.0 2.89812 0.0 0.0 -0.0 +In 0.0 3.24819 2.89812 -0.0 -0.0 -0.0 +In 3.19052 3.24819 0.0 0.0 0.0 0.0 +P 1.59526 1.62409 4.34717 0.0 0.0 0.0 +P 4.78578 1.62409 1.44906 0.0 -0.0 0.0 +P 1.59526 4.87228 1.44906 0.0 -0.0 0.0 +P 4.78578 4.87228 4.34717 0.0 0.0 0.0 +8 +Lattice="6.405709939 0.0 0.0 0.0 6.255300549 0.0 0.0 0.0 6.483515845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.16807589 stress="-102.91584 0.0 0.0 0.0 -93.49601 0.0 0.0 0.0 -108.3338" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 3.20285 0.0 3.24176 0.0 -0.0 0.0 +In 0.0 3.12765 3.24176 -0.0 0.0 -0.0 +In 3.20285 3.12765 0.0 0.0 -0.0 0.0 +P 1.60143 1.56383 4.86264 -0.0 -0.0 0.0 +P 4.80428 1.56383 1.62088 0.0 0.0 0.0 +P 1.60143 4.69148 1.62088 0.0 -0.0 0.0 +P 4.80428 4.69148 4.86264 0.0 0.0 0.0 +8 +Lattice="6.062508224 0.0 0.0 0.0 6.355159745 0.0 0.0 0.0 5.423779597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25731067 stress="-38.40453 0.0 0.0 0.0 -69.81633 0.0 0.0 0.0 -5.47819" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.03125 0.0 2.71189 0.0 -0.0 -0.0 +In 0.0 3.17758 2.71189 0.0 -0.0 0.0 +In 3.03125 3.17758 0.0 -0.0 0.0 -0.0 +P 1.51563 1.58879 4.06783 0.0 -0.0 0.0 +P 4.54688 1.58879 1.35594 -0.0 0.0 0.0 +P 1.51563 4.76637 1.35594 -0.0 0.0 0.0 +P 4.54688 4.76637 4.06783 -0.0 -0.0 0.0 +8 +Lattice="5.369496863 0.0 0.0 0.0 5.460068972 0.0 0.0 0.0 6.063202557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94132829 stress="113.43137 0.0 0.0 0.0 111.10845 0.0 0.0 0.0 55.7241" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.68475 0.0 3.0316 0.0 0.0 -0.0 +In 0.0 2.73003 3.0316 -0.0 0.0 0.0 +In 2.68475 2.73003 0.0 0.0 -0.0 0.0 +P 1.34237 1.36502 4.5474 -0.0 -0.0 0.0 +P 4.02712 1.36502 1.5158 -0.0 0.0 -0.0 +P 1.34237 4.09505 1.5158 -0.0 0.0 0.0 +P 4.02712 4.09505 4.5474 -0.0 0.0 -0.0 +8 +Lattice="5.075027259 0.0 0.0 0.0 5.526405658 0.0 0.0 0.0 6.155608168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.40288021 stress="147.75304 0.0 0.0 0.0 144.38225 0.0 0.0 0.0 71.62099" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.53751 0.0 3.0778 -0.0 0.0 0.0 +In 0.0 2.7632 3.0778 0.0 -0.0 -0.0 +In 2.53751 2.7632 0.0 0.0 0.0 0.0 +P 1.26876 1.3816 4.61671 0.0 -0.0 0.0 +P 3.80627 1.3816 1.5389 -0.0 -0.0 0.0 +P 1.26876 4.1448 1.5389 -0.0 -0.0 0.0 +P 3.80627 4.1448 4.61671 -0.0 -0.0 0.0 +8 +Lattice="6.487722637 0.0 0.0 0.0 6.067155347 0.0 0.0 0.0 6.13535711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.18998008 stress="-108.31021 0.0 0.0 0.0 -77.07025 0.0 0.0 0.0 -81.11498" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24386 0.0 3.06768 -0.0 -0.0 0.0 +In 0.0 3.03358 3.06768 -0.0 0.0 0.0 +In 3.24386 3.03358 0.0 0.0 0.0 0.0 +P 1.62193 1.51679 4.60152 0.0 0.0 -0.0 +P 4.86579 1.51679 1.53384 0.0 -0.0 -0.0 +P 1.62193 4.55037 1.53384 0.0 -0.0 -0.0 +P 4.86579 4.55037 4.60152 0.0 0.0 -0.0 +8 +Lattice="5.368089889 0.0 0.0 0.0 6.343163962 0.0 0.0 0.0 5.762461404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.32809071 stress="32.07164 0.0 0.0 0.0 -45.45437 0.0 0.0 0.0 16.98951" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.68404 0.0 2.88123 0.0 -0.0 -0.0 +In 0.0 3.17158 2.88123 0.0 0.0 0.0 +In 2.68404 3.17158 0.0 -0.0 -0.0 -0.0 +P 1.34202 1.58579 4.32185 0.0 0.0 0.0 +P 4.02607 1.58579 1.44062 -0.0 -0.0 -0.0 +P 1.34202 4.75737 1.44062 0.0 0.0 0.0 +P 4.02607 4.75737 4.32185 -0.0 -0.0 0.0 +8 +Lattice="5.698834095 0.0 0.0 0.0 6.454889636 0.0 0.0 0.0 5.543125511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26043357 stress="-0.70088 0.0 0.0 0.0 -75.13024 0.0 0.0 0.0 5.66602" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.84942 0.0 2.77156 -0.0 0.0 0.0 +In 0.0 3.22744 2.77156 0.0 0.0 0.0 +In 2.84942 3.22744 0.0 -0.0 -0.0 -0.0 +P 1.42471 1.61372 4.15734 0.0 0.0 -0.0 +P 4.27413 1.61372 1.38578 -0.0 -0.0 0.0 +P 1.42471 4.84117 1.38578 0.0 -0.0 0.0 +P 4.27413 4.84117 4.15734 -0.0 0.0 -0.0 +8 +Lattice="6.047426614 0.0 0.0 0.0 5.394476329 0.0 0.0 0.0 6.113570875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.50073488 stress="-19.0427 0.0 0.0 0.0 18.70133 0.0 0.0 0.0 -26.07485" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.02371 0.0 3.05679 0.0 0.0 0.0 +In 0.0 2.69724 3.05679 -0.0 -0.0 0.0 +In 3.02371 2.69724 0.0 -0.0 -0.0 -0.0 +P 1.51186 1.34862 4.58518 0.0 0.0 -0.0 +P 4.53557 1.34862 1.52839 -0.0 -0.0 -0.0 +P 1.51186 4.04586 1.52839 -0.0 -0.0 -0.0 +P 4.53557 4.04586 4.58518 -0.0 0.0 -0.0 +8 +Lattice="5.537903116 0.0 0.0 0.0 5.36301644 0.0 0.0 0.0 5.442353681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.54552229 stress="224.93576 0.0 0.0 0.0 233.05532 0.0 0.0 0.0 230.28635" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.76895 0.0 2.72118 -0.0 0.0 -0.0 +In 0.0 2.68151 2.72118 -0.0 0.0 -0.0 +In 2.76895 2.68151 0.0 0.0 0.0 -0.0 +P 1.38448 1.34075 4.08177 0.0 -0.0 0.0 +P 4.15343 1.34075 1.36059 -0.0 -0.0 0.0 +P 1.38448 4.02226 1.36059 0.0 -0.0 0.0 +P 4.15343 4.02226 4.08177 0.0 -0.0 0.0 +8 +Lattice="5.37895324 0.0 0.0 0.0 5.667040693 0.0 0.0 0.0 6.25924213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33313359 stress="51.05721 0.0 0.0 0.0 40.77162 0.0 0.0 0.0 -20.70609" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.68948 0.0 3.12962 0.0 -0.0 -0.0 +In 0.0 2.83352 3.12962 0.0 0.0 0.0 +In 2.68948 2.83352 0.0 0.0 -0.0 0.0 +P 1.34474 1.41676 4.69443 -0.0 0.0 0.0 +P 4.03421 1.41676 1.56481 -0.0 -0.0 -0.0 +P 1.34474 4.25028 1.56481 -0.0 0.0 0.0 +P 4.03421 4.25028 4.69443 0.0 -0.0 -0.0 +8 +Lattice="5.553159217 0.0 0.0 0.0 5.854181466 0.0 0.0 0.0 5.462597775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08884104 stress="105.11857 0.0 0.0 0.0 80.43107 0.0 0.0 0.0 109.03794" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.77658 0.0 2.7313 -0.0 0.0 -0.0 +In 0.0 2.92709 2.7313 0.0 0.0 -0.0 +In 2.77658 2.92709 0.0 0.0 -0.0 -0.0 +P 1.38829 1.46355 4.09695 0.0 0.0 -0.0 +P 4.16487 1.46355 1.36565 -0.0 -0.0 0.0 +P 1.38829 4.39064 1.36565 -0.0 -0.0 0.0 +P 4.16487 4.39064 4.09695 -0.0 -0.0 0.0 +8 +Lattice="5.164000203 0.0 0.0 0.0 6.123484806 0.0 0.0 0.0 5.802796302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14896174 stress="83.97636 0.0 0.0 0.0 23.67185 0.0 0.0 0.0 61.14606" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.582 0.0 2.9014 0.0 -0.0 0.0 +In 0.0 3.06174 2.9014 0.0 -0.0 -0.0 +In 2.582 3.06174 0.0 0.0 0.0 0.0 +P 1.291 1.53087 4.3521 -0.0 0.0 0.0 +P 3.873 1.53087 1.4507 -0.0 0.0 0.0 +P 1.291 4.59261 1.4507 -0.0 0.0 -0.0 +P 3.873 4.59261 4.3521 -0.0 0.0 0.0 +8 +Lattice="5.626260911 0.0 0.0 0.0 6.425812577 0.0 0.0 0.0 6.004405396" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.11551751 stress="-27.9589 0.0 0.0 0.0 -88.71169 0.0 0.0 0.0 -48.06491" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.81313 0.0 3.0022 -0.0 0.0 -0.0 +In 0.0 3.21291 3.0022 0.0 -0.0 -0.0 +In 2.81313 3.21291 0.0 -0.0 -0.0 0.0 +P 1.40657 1.60645 4.5033 -0.0 0.0 0.0 +P 4.2197 1.60645 1.5011 -0.0 -0.0 0.0 +P 1.40657 4.81936 1.5011 -0.0 -0.0 0.0 +P 4.2197 4.81936 4.5033 0.0 0.0 0.0 +8 +Lattice="5.129697471 0.0 0.0 0.0 5.767320009 0.0 0.0 0.0 6.442046064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00238369 stress="56.78095 0.0 0.0 0.0 40.85232 0.0 0.0 0.0 -42.47399" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.56485 0.0 3.22102 0.0 -0.0 -0.0 +In 0.0 2.88366 3.22102 -0.0 0.0 -0.0 +In 2.56485 2.88366 0.0 0.0 -0.0 -0.0 +P 1.28242 1.44183 4.83153 0.0 -0.0 0.0 +P 3.84727 1.44183 1.61051 0.0 -0.0 0.0 +P 1.28242 4.32549 1.61051 -0.0 0.0 0.0 +P 3.84727 4.32549 4.83153 0.0 -0.0 0.0 +8 +Lattice="5.543200707 0.0 0.0 0.0 5.927435295 0.0 0.0 0.0 5.689124146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51484545 stress="58.16765 0.0 0.0 0.0 29.53604 0.0 0.0 0.0 50.01719" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.7716 0.0 2.84456 -0.0 0.0 0.0 +In 0.0 2.96372 2.84456 -0.0 0.0 -0.0 +In 2.7716 2.96372 0.0 0.0 -0.0 0.0 +P 1.3858 1.48186 4.26684 -0.0 0.0 0.0 +P 4.1574 1.48186 1.42228 -0.0 -0.0 0.0 +P 1.3858 4.44558 1.42228 0.0 0.0 -0.0 +P 4.1574 4.44558 4.26684 0.0 -0.0 0.0 +8 +Lattice="5.418224958 0.0 0.0 0.0 5.14469084 0.0 0.0 0.0 5.852824904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.63011742 stress="219.94755 0.0 0.0 0.0 221.79648 0.0 0.0 0.0 180.91738" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.70911 0.0 2.92641 0.0 -0.0 -0.0 +In 0.0 2.57235 2.92641 0.0 0.0 -0.0 +In 2.70911 2.57235 0.0 0.0 -0.0 -0.0 +P 1.35456 1.28617 4.38962 -0.0 -0.0 0.0 +P 4.06367 1.28617 1.46321 0.0 0.0 0.0 +P 1.35456 3.85852 1.46321 -0.0 -0.0 0.0 +P 4.06367 3.85852 4.38962 -0.0 -0.0 0.0 +8 +Lattice="5.462052742 0.0 0.0 0.0 5.132835499 0.0 0.0 0.0 6.267459088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.50782974 stress="129.37155 0.0 0.0 0.0 131.15122 0.0 0.0 0.0 37.91854" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.73103 0.0 3.13373 -0.0 -0.0 0.0 +In 0.0 2.56642 3.13373 0.0 0.0 0.0 +In 2.73103 2.56642 0.0 0.0 -0.0 -0.0 +P 1.36551 1.28321 4.70059 -0.0 0.0 0.0 +P 4.09654 1.28321 1.56686 -0.0 0.0 0.0 +P 1.36551 3.84963 1.56686 0.0 0.0 -0.0 +P 4.09654 3.84963 4.70059 -0.0 0.0 -0.0 +8 +Lattice="5.159116851 0.0 0.0 0.0 5.837167486 0.0 0.0 0.0 6.224058881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.19574518 stress="66.71882 0.0 0.0 0.0 42.8693 0.0 0.0 0.0 -3.48446" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 2.57956 0.0 3.11203 -0.0 -0.0 0.0 +In 0.0 2.91858 3.11203 -0.0 0.0 0.0 +In 2.57956 2.91858 0.0 0.0 -0.0 -0.0 +P 1.28978 1.45929 4.66804 -0.0 -0.0 -0.0 +P 3.86934 1.45929 1.55601 0.0 -0.0 -0.0 +P 1.28978 4.37788 1.55601 0.0 0.0 -0.0 +P 3.86934 4.37788 4.66804 -0.0 0.0 -0.0 +8 +Lattice="6.183967222 0.0 0.0 0.0 5.909328794 0.0 0.0 0.0 6.457218549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44663736 stress="-81.077 0.0 0.0 0.0 -64.62832 0.0 0.0 0.0 -103.99442" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.09198 0.0 3.22861 -0.0 -0.0 0.0 +In 0.0 2.95466 3.22861 0.0 -0.0 -0.0 +In 3.09198 2.95466 0.0 0.0 -0.0 -0.0 +P 1.54599 1.47733 4.84291 0.0 0.0 0.0 +P 4.63798 1.47733 1.6143 0.0 0.0 0.0 +P 1.54599 4.432 1.6143 -0.0 0.0 0.0 +P 4.63798 4.432 4.84291 0.0 0.0 0.0 +8 +Lattice="5.976962092 0.0 0.0 0.0 5.796232786 0.0 0.0 0.0 5.449500568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51944094 stress="17.96841 0.0 0.0 0.0 35.37541 0.0 0.0 0.0 54.1069" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.98848 0.0 2.72475 -0.0 -0.0 -0.0 +In 0.0 2.89812 2.72475 -0.0 0.0 0.0 +In 2.98848 2.89812 0.0 -0.0 -0.0 0.0 +P 1.49424 1.44906 4.08713 0.0 -0.0 -0.0 +P 4.48272 1.44906 1.36238 -0.0 -0.0 -0.0 +P 1.49424 4.34717 1.36238 -0.0 -0.0 -0.0 +P 4.48272 4.34717 4.08713 0.0 -0.0 -0.0 +8 +Lattice="5.543035336 0.0 0.0 0.0 6.187252663 0.0 0.0 0.0 5.793060367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55319409 stress="16.64677 0.0 0.0 0.0 -34.09028 0.0 0.0 0.0 3.73947" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 2.77152 0.0 2.89653 0.0 -0.0 -0.0 +In 0.0 3.09363 2.89653 0.0 0.0 -0.0 +In 2.77152 3.09363 0.0 -0.0 -0.0 0.0 +P 1.38576 1.54681 4.3448 -0.0 -0.0 0.0 +P 4.15728 1.54681 1.44827 -0.0 0.0 0.0 +P 1.38576 4.64044 1.44827 0.0 -0.0 0.0 +P 4.15728 4.64044 4.3448 -0.0 0.0 0.0 +8 +Lattice="5.969151904 0.0 0.0 0.0 6.253439837 0.0 0.0 0.0 5.855535247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26396663 stress="-50.88117 0.0 0.0 0.0 -74.77602 0.0 0.0 0.0 -43.66223" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.98458 0.0 2.92777 -0.0 0.0 -0.0 +In 0.0 3.12672 2.92777 -0.0 0.0 -0.0 +In 2.98458 3.12672 0.0 -0.0 0.0 0.0 +P 1.49229 1.56336 4.39165 -0.0 0.0 0.0 +P 4.47686 1.56336 1.46388 0.0 -0.0 -0.0 +P 1.49229 4.69008 1.46388 -0.0 -0.0 0.0 +P 4.47686 4.69008 4.39165 0.0 0.0 0.0 +8 +Lattice="5.903810091 0.0 0.0 0.0 6.179445546 0.0 0.0 0.0 5.425204727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5080721 stress="-1.65172 0.0 0.0 0.0 -30.38897 0.0 0.0 0.0 22.86426" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.95191 0.0 2.7126 0.0 0.0 -0.0 +In 0.0 3.08972 2.7126 -0.0 0.0 0.0 +In 2.95191 3.08972 0.0 -0.0 -0.0 0.0 +P 1.47595 1.54486 4.0689 0.0 -0.0 -0.0 +P 4.42786 1.54486 1.3563 -0.0 0.0 -0.0 +P 1.47595 4.63458 1.3563 -0.0 -0.0 -0.0 +P 4.42786 4.63458 4.0689 -0.0 0.0 -0.0 +8 +Lattice="5.247098971 0.0 0.0 0.0 6.163304716 0.0 0.0 0.0 6.265147325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26933466 stress="13.63391 0.0 0.0 0.0 -34.47749 0.0 0.0 0.0 -46.4596" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 -0.0 +In 2.62355 0.0 3.13257 -0.0 0.0 0.0 +In 0.0 3.08165 3.13257 0.0 -0.0 0.0 +In 2.62355 3.08165 0.0 -0.0 0.0 0.0 +P 1.31177 1.54083 4.69886 0.0 -0.0 -0.0 +P 3.93532 1.54083 1.56629 0.0 0.0 -0.0 +P 1.31177 4.62248 1.56629 0.0 -0.0 -0.0 +P 3.93532 4.62248 4.69886 0.0 -0.0 0.0 +8 +Lattice="5.604587644 0.0 0.0 0.0 5.694528123 0.0 0.0 0.0 5.075585266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.530783 stress="218.16431 0.0 0.0 0.0 209.47688 0.0 0.0 0.0 229.33632" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.80229 0.0 2.53779 -0.0 -0.0 0.0 +In 0.0 2.84726 2.53779 -0.0 0.0 -0.0 +In 2.80229 2.84726 0.0 0.0 -0.0 0.0 +P 1.40115 1.42363 3.80669 -0.0 -0.0 -0.0 +P 4.20344 1.42363 1.2689 0.0 0.0 0.0 +P 1.40115 4.2709 1.2689 -0.0 -0.0 0.0 +P 4.20344 4.2709 3.80669 0.0 0.0 -0.0 +8 +Lattice="5.845265816 0.0 0.0 0.0 6.03552528 0.0 0.0 0.0 5.447313711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55583708 stress="19.51443 0.0 0.0 0.0 0.60686 0.0 0.0 0.0 41.08188" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.92263 0.0 2.72366 -0.0 -0.0 -0.0 +In 0.0 3.01776 2.72366 -0.0 0.0 0.0 +In 2.92263 3.01776 0.0 0.0 -0.0 0.0 +P 1.46132 1.50888 4.08549 -0.0 -0.0 -0.0 +P 4.38395 1.50888 1.36183 -0.0 0.0 0.0 +P 1.46132 4.52664 1.36183 -0.0 0.0 0.0 +P 4.38395 4.52664 4.08549 -0.0 0.0 -0.0 +8 +Lattice="5.279679707 0.0 0.0 0.0 5.360320773 0.0 0.0 0.0 5.919964198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13792633 stress="185.02792 0.0 0.0 0.0 183.91377 0.0 0.0 0.0 137.22234" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.63984 0.0 2.95998 -0.0 -0.0 -0.0 +In 0.0 2.68016 2.95998 0.0 -0.0 -0.0 +In 2.63984 2.68016 0.0 0.0 -0.0 0.0 +P 1.31992 1.34008 4.43997 0.0 0.0 0.0 +P 3.95976 1.34008 1.47999 -0.0 0.0 0.0 +P 1.31992 4.02024 1.47999 0.0 0.0 0.0 +P 3.95976 4.02024 4.43997 -0.0 0.0 0.0 +8 +Lattice="5.183921808 0.0 0.0 0.0 5.295214897 0.0 0.0 0.0 6.158564962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.03710464 stress="177.65792 0.0 0.0 0.0 178.1271 0.0 0.0 0.0 92.69727" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 -0.0 +In 2.59196 0.0 3.07928 0.0 -0.0 -0.0 +In 0.0 2.64761 3.07928 0.0 0.0 0.0 +In 2.59196 2.64761 0.0 -0.0 0.0 0.0 +P 1.29598 1.3238 4.61892 -0.0 -0.0 0.0 +P 3.88794 1.3238 1.53964 -0.0 -0.0 0.0 +P 1.29598 3.97141 1.53964 -0.0 0.0 0.0 +P 3.88794 3.97141 4.61892 -0.0 0.0 0.0 +8 +Lattice="6.118167644 0.0 0.0 0.0 6.258768863 0.0 0.0 0.0 6.175068392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.54088985 stress="-78.64809 0.0 0.0 0.0 -88.77096 0.0 0.0 0.0 -82.52329" pbc="T T T" +In 0.0 0.0 0.0 -0.0 0.0 0.0 +In 3.05908 0.0 3.08753 -0.0 -0.0 -0.0 +In 0.0 3.12938 3.08753 0.0 -0.0 0.0 +In 3.05908 3.12938 0.0 0.0 -0.0 -0.0 +P 1.52954 1.56469 4.6313 0.0 0.0 -0.0 +P 4.58863 1.56469 1.54377 0.0 0.0 -0.0 +P 1.52954 4.69408 1.54377 0.0 0.0 -0.0 +P 4.58863 4.69408 4.6313 0.0 0.0 -0.0 +8 +Lattice="5.686792834 0.0 0.0 0.0 5.959301253 0.0 0.0 0.0 5.382774713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.29103906 stress="71.8155 0.0 0.0 0.0 45.71613 0.0 0.0 0.0 85.4987" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.8434 0.0 2.69139 -0.0 0.0 0.0 +In 0.0 2.97965 2.69139 -0.0 0.0 -0.0 +In 2.8434 2.97965 0.0 0.0 -0.0 -0.0 +P 1.4217 1.48983 4.03708 -0.0 0.0 -0.0 +P 4.26509 1.48983 1.34569 0.0 -0.0 -0.0 +P 1.4217 4.46948 1.34569 -0.0 0.0 0.0 +P 4.26509 4.46948 4.03708 0.0 0.0 -0.0 +8 +Lattice="6.422195713 0.0 0.0 0.0 5.210368041 0.0 0.0 0.0 5.689365861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05365894 stress="-40.00733 0.0 0.0 0.0 57.86851 0.0 0.0 0.0 45.85031" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 0.0 +In 3.2111 0.0 2.84468 0.0 0.0 0.0 +In 0.0 2.60518 2.84468 0.0 0.0 0.0 +In 3.2111 2.60518 0.0 -0.0 -0.0 -0.0 +P 1.60555 1.30259 4.26702 0.0 0.0 -0.0 +P 4.81665 1.30259 1.42234 0.0 -0.0 -0.0 +P 1.60555 3.90778 1.42234 -0.0 -0.0 -0.0 +P 4.81665 3.90778 4.26702 -0.0 -0.0 -0.0 +8 +Lattice="5.452371457 0.0 0.0 0.0 5.678656815 0.0 0.0 0.0 5.710736321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07517253 stress="113.212 0.0 0.0 0.0 100.42856 0.0 0.0 0.0 97.79715" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.72619 0.0 2.85537 0.0 -0.0 -0.0 +In 0.0 2.83933 2.85537 -0.0 0.0 0.0 +In 2.72619 2.83933 0.0 -0.0 0.0 -0.0 +P 1.36309 1.41966 4.28305 -0.0 -0.0 0.0 +P 4.08928 1.41966 1.42768 0.0 -0.0 -0.0 +P 1.36309 4.25899 1.42768 0.0 -0.0 0.0 +P 4.08928 4.25899 4.28305 -0.0 -0.0 -0.0 +8 +Lattice="5.791678798 0.0 0.0 0.0 5.942216924 0.0 0.0 0.0 5.648700671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67858527 stress="14.3996 0.0 0.0 0.0 1.56815 0.0 0.0 0.0 23.48432" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 2.89584 0.0 2.82435 0.0 0.0 -0.0 +In 0.0 2.97111 2.82435 0.0 0.0 0.0 +In 2.89584 2.97111 0.0 0.0 -0.0 0.0 +P 1.44792 1.48555 4.23653 -0.0 -0.0 -0.0 +P 4.34376 1.48555 1.41218 0.0 0.0 -0.0 +P 1.44792 4.45666 1.41218 0.0 0.0 -0.0 +P 4.34376 4.45666 4.23653 0.0 -0.0 -0.0 +8 +Lattice="6.483141326 0.0 0.0 0.0 6.363597804 0.0 0.0 0.0 5.571126537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.49215139 stress="-100.30423 0.0 0.0 0.0 -88.52436 0.0 0.0 0.0 -43.01982" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 0.0 +In 3.24157 0.0 2.78556 0.0 -0.0 -0.0 +In 0.0 3.1818 2.78556 0.0 0.0 -0.0 +In 3.24157 3.1818 0.0 -0.0 0.0 0.0 +P 1.62079 1.5909 4.17834 0.0 -0.0 0.0 +P 4.86236 1.5909 1.39278 -0.0 -0.0 -0.0 +P 1.62079 4.7727 1.39278 0.0 0.0 0.0 +P 4.86236 4.7727 4.17834 -0.0 -0.0 -0.0 +8 +Lattice="5.466907365 0.0 0.0 0.0 6.284114065 0.0 0.0 0.0 5.97307703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40770728 stress="1.71324 0.0 0.0 0.0 -57.03285 0.0 0.0 0.0 -24.77673" pbc="T T T" +In 0.0 0.0 0.0 -0.0 -0.0 -0.0 +In 2.73345 0.0 2.98654 -0.0 0.0 0.0 +In 0.0 3.14206 2.98654 -0.0 -0.0 0.0 +In 2.73345 3.14206 0.0 0.0 0.0 0.0 +P 1.36673 1.57103 4.47981 0.0 -0.0 -0.0 +P 4.10018 1.57103 1.49327 -0.0 0.0 -0.0 +P 1.36673 4.71309 1.49327 0.0 -0.0 0.0 +P 4.10018 4.71309 4.47981 0.0 0.0 -0.0 +8 +Lattice="5.208186152 0.0 0.0 0.0 5.885134536 0.0 0.0 0.0 6.283800559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27252129 stress="46.29456 0.0 0.0 0.0 20.04496 0.0 0.0 0.0 -27.11524" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 2.60409 0.0 3.1419 0.0 -0.0 0.0 +In 0.0 2.94257 3.1419 -0.0 0.0 -0.0 +In 2.60409 2.94257 0.0 -0.0 -0.0 -0.0 +P 1.30205 1.47128 4.71285 0.0 0.0 0.0 +P 3.90614 1.47128 1.57095 0.0 0.0 0.0 +P 1.30205 4.41385 1.57095 0.0 0.0 0.0 +P 3.90614 4.41385 4.71285 0.0 0.0 0.0 +8 +Lattice="5.90728341 0.0 0.0 0.0 5.603936749 0.0 0.0 0.0 6.036775457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64865823 stress="-9.77208 0.0 0.0 0.0 9.14836 0.0 0.0 0.0 -21.81654" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.95364 0.0 3.01839 0.0 0.0 -0.0 +In 0.0 2.80197 3.01839 -0.0 -0.0 -0.0 +In 2.95364 2.80197 0.0 0.0 0.0 -0.0 +P 1.47682 1.40098 4.52758 0.0 -0.0 0.0 +P 4.43046 1.40098 1.50919 -0.0 0.0 -0.0 +P 1.47682 4.20295 1.50919 0.0 0.0 0.0 +P 4.43046 4.20295 4.52758 0.0 -0.0 -0.0 +8 +Lattice="6.49154338 0.0 0.0 0.0 5.91684351 0.0 0.0 0.0 5.372292087" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13954779 stress="-81.59603 0.0 0.0 0.0 -18.3668 0.0 0.0 0.0 3.9013" pbc="T T T" +In 0.0 0.0 0.0 0.0 0.0 -0.0 +In 3.24577 0.0 2.68615 -0.0 -0.0 -0.0 +In 0.0 2.95842 2.68615 -0.0 -0.0 -0.0 +In 3.24577 2.95842 0.0 0.0 -0.0 0.0 +P 1.62289 1.47921 4.02922 0.0 0.0 0.0 +P 4.86866 1.47921 1.34307 0.0 -0.0 0.0 +P 1.62289 4.43763 1.34307 -0.0 -0.0 0.0 +P 4.86866 4.43763 4.02922 0.0 -0.0 0.0 +8 +Lattice="5.125429726 0.0 0.0 0.0 6.291963067 0.0 0.0 0.0 5.882312057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16755307 stress="57.69042 0.0 0.0 0.0 -19.06845 0.0 0.0 0.0 31.60364" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 2.56271 0.0 2.94116 0.0 0.0 -0.0 +In 0.0 3.14598 2.94116 0.0 -0.0 0.0 +In 2.56271 3.14598 0.0 0.0 0.0 -0.0 +P 1.28136 1.57299 4.41173 -0.0 -0.0 -0.0 +P 3.84407 1.57299 1.47058 -0.0 0.0 -0.0 +P 1.28136 4.71897 1.47058 -0.0 0.0 -0.0 +P 3.84407 4.71897 4.41173 -0.0 0.0 -0.0 +8 +Lattice="6.499830023 0.0 0.0 0.0 5.414690691 0.0 0.0 0.0 5.66910538" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14767289 stress="-72.37859 0.0 0.0 0.0 23.3937 0.0 0.0 0.0 15.26182" pbc="T T T" +In 0.0 0.0 0.0 0.0 -0.0 0.0 +In 3.24992 0.0 2.83455 0.0 -0.0 -0.0 +In 0.0 2.70735 2.83455 0.0 0.0 -0.0 +In 3.24992 2.70735 0.0 -0.0 0.0 -0.0 +P 1.62496 1.35367 4.25183 -0.0 -0.0 0.0 +P 4.87487 1.35367 1.41728 0.0 0.0 0.0 +P 1.62496 4.06102 1.41728 -0.0 -0.0 0.0 +P 4.87487 4.06102 4.25183 -0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz new file mode 100644 index 0000000000..9899b2928c --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz @@ -0,0 +1,11772 @@ +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" +In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 +In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 +In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 +In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 +In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 +In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 +In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 +In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 +In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 +In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 +In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 +In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 +In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 +In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 +In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 +In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 +In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 +In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 +In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 +In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 +In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 +In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 +In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 +In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 +In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 +In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 +In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 +In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 +In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 +In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 +In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 +In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 +In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 +In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 +In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 +In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 +In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 +In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 +In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 +In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 +In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 +In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 +In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 +In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 +In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 +In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 +In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 +In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 +In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 +In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 +In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 +In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 +In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 +In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 +In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 +In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 +In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 +In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 +In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 +In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 +In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 +In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 +In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 +In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 +In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 +In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 +In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 +In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 +In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 +In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 +In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 +In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 +In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 +In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 +In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 +In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 +In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 +In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 +In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 +In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 +In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 +In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 +In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 +In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 +In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 +In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 +In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 +In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 +In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 +In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 +In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 +In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 +In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 +In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 +In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 +In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 +In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 +In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 +In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 +In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 +In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 +In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 +In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 +In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 +In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 +In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 +In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 +In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 +In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 +P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 +P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 +P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 +P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 +P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 +P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 +P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 +P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 +P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 +P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 +P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 +P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 +P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 +P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 +P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 +P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 +P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 +P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 +P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 +P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 +P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 +P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 +P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 +P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 +P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 +P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 +P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 +P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 +P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 +P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 +P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 +P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 +P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 +P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 +P 11.70959 2.9263 5.85476 -0.000633 -0.002373 -0.002492 +P 5.85476 11.70959 2.9263 -0.002492 -0.000633 -0.002373 +P 2.9263 11.70959 5.85476 -0.002373 -0.000633 -0.002492 +P 5.85476 2.9263 11.70959 -0.002492 -0.002373 -0.000633 +P 2.9263 5.85476 11.70959 -0.002373 -0.002492 -0.000633 +P 5.84159 5.84159 2.90891 -0.00183 -0.00183 0.001138 +P 5.84159 2.90891 5.84159 -0.00183 0.001138 -0.00183 +P 2.90891 5.84159 5.84159 0.001138 -0.00183 -0.00183 +P 14.66697 14.66697 8.78034 -0.012778 -0.012778 -0.004754 +P 14.66697 8.78034 14.66697 -0.012778 -0.004754 -0.012778 +P 8.78034 14.66697 14.66697 -0.004754 -0.012778 -0.012778 +P 14.6433 8.78726 2.92065 0.005097 -0.004577 -0.004463 +P 14.6433 2.92065 8.78726 0.005097 -0.004463 -0.004577 +P 8.78726 14.6433 2.92065 -0.004577 0.005097 -0.004463 +P 8.78726 2.92065 14.6433 -0.004577 -0.004463 0.005097 +P 2.92065 14.6433 8.78726 -0.004463 0.005097 -0.004577 +P 2.92065 8.78726 14.6433 -0.004463 -0.004577 0.005097 +P 8.7695 2.90238 2.90238 -0.003639 0.002396 0.002396 +P 2.90238 8.7695 2.90238 0.002396 -0.003639 0.002396 +P 2.90238 2.90238 8.7695 0.002396 0.002396 -0.003639 +P 0.00121 11.70968 8.78299 -0.002383 0.000863 0.002387 +P 0.00121 8.78299 11.70968 -0.002383 0.002387 0.000863 +P 11.70968 0.00121 8.78299 0.000863 -0.002383 0.002387 +P 8.78299 0.00121 11.70968 0.002387 -0.002383 0.000863 +P 11.70968 8.78299 0.00121 0.000863 0.002387 -0.002383 +P 8.78299 11.70968 0.00121 0.002387 0.000863 -0.002383 +P 17.56015 8.78122 5.85478 0.000217 0.000474 0.000657 +P 17.56015 5.85478 8.78122 0.000217 0.000657 0.000474 +P 8.78122 17.56015 5.85478 0.000474 0.000217 0.000657 +P 5.85478 17.56015 8.78122 0.000657 0.000217 0.000474 +P 8.78122 5.85478 17.56015 0.000474 0.000657 0.000217 +P 5.85478 8.78122 17.56015 0.000657 0.000474 0.000217 +P 14.64327 14.64327 14.64327 -0.003689 -0.003689 -0.003689 +P 14.63507 14.63507 2.93395 -0.001662 -0.001662 -0.000444 +P 14.63507 2.93395 14.63507 -0.001662 -0.000444 -0.001662 +P 2.93395 14.63507 14.63507 -0.000444 -0.001662 -0.001662 +P 14.63231 2.92757 2.92757 0.001179 -0.002343 -0.002343 +P 2.92757 14.63231 2.92757 -0.002343 0.001179 -0.002343 +P 2.92757 2.92757 14.63231 -0.002343 -0.002343 0.001179 +P 2.92179 2.92179 2.92179 -0.000604 -0.000604 -0.000604 +P 0.01022 14.64344 11.71334 -0.004438 -0.001767 -0.003115 +P 0.01022 11.71334 14.64344 -0.004438 -0.003115 -0.001767 +P 14.64344 0.01022 11.71334 -0.001767 -0.004438 -0.003115 +P 14.64344 11.71334 0.01022 -0.001767 -0.003115 -0.004438 +P 11.71334 0.01022 14.64344 -0.003115 -0.004438 -0.001767 +P 11.71334 14.64344 0.01022 -0.003115 -0.001767 -0.004438 +P 17.56021 14.63365 5.85464 -0.00142 0.002561 -0.000121 +P 14.63365 17.56021 5.85464 0.002561 -0.00142 -0.000121 +P 17.56021 5.85464 14.63365 -0.00142 -0.000121 0.002561 +P 14.63365 5.85464 17.56021 0.002561 -0.000121 -0.00142 +P 0.00219 11.70923 2.93091 -0.000809 -0.000336 -0.000907 +P 5.85464 17.56021 14.63365 -0.000121 -0.00142 0.002561 +P 5.85464 14.63365 17.56021 -0.000121 0.002561 -0.00142 +P 11.70923 0.00219 2.93091 -0.000336 -0.000809 -0.000907 +P 0.00219 2.93091 11.70923 -0.000809 -0.000907 -0.000336 +P 11.70923 2.93091 0.00219 -0.000336 -0.000907 -0.000809 +P 17.55445 5.84981 2.92221 0.002319 -0.003356 -0.001774 +P 2.93091 0.00219 11.70923 -0.000907 -0.000809 -0.000336 +P 17.55445 2.92221 5.84981 0.002319 -0.001774 -0.003356 +P 2.93091 11.70923 0.00219 -0.000907 -0.000336 -0.000809 +P 5.84981 17.55445 2.92221 -0.003356 0.002319 -0.001774 +P 2.92221 17.55445 5.84981 -0.001774 0.002319 -0.003356 +P 5.84981 2.92221 17.55445 -0.003356 -0.001774 0.002319 +P 2.92221 5.84981 17.55445 -0.001774 -0.003356 0.002319 +P 0.00442 0.00442 8.77849 -0.001862 -0.001862 -0.006868 +P 0.00442 8.77849 0.00442 -0.001862 -0.006868 -0.001862 +P 8.77849 0.00442 0.00442 -0.006868 -0.001862 -0.001862 +P 0.00407 0.00407 14.63617 -0.002113 -0.002113 -0.001484 +P 0.00407 14.63617 0.00407 -0.002113 -0.001484 -0.002113 +P 14.63617 0.00407 0.00407 -0.001484 -0.002113 -0.002113 +P 17.56004 17.56004 2.92728 -0.000853 -0.000853 -0.002169 +P 17.56004 2.92728 17.56004 -0.000853 -0.002169 -0.000853 +P 2.92728 17.56004 17.56004 -0.002169 -0.000853 -0.000853 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94040106 stress="-7.13971 0.46679 0.46679 0.46679 -7.13971 0.46679 0.46679 0.46679 -7.13971" pbc="T T T" +In 8.81566 8.81566 8.81566 -0.031344 -0.031344 -0.031344 +In 10.33455 10.33455 10.33455 0.129518 0.129518 0.129518 +In 10.26356 7.20805 7.20805 0.156116 -0.084133 -0.084133 +In 7.20805 10.26356 7.20805 -0.084133 0.156116 -0.084133 +In 7.20805 7.20805 10.26356 -0.084133 -0.084133 0.156116 +In 13.1615 10.25619 7.34119 0.004738 -0.023805 -0.01959 +In 13.1615 7.34119 10.25619 0.004738 -0.01959 -0.023805 +In 10.25619 13.1615 7.34119 -0.023805 0.004738 -0.01959 +In 10.25619 7.34119 13.1615 -0.023805 -0.01959 0.004738 +In 7.34119 13.1615 10.25619 -0.01959 0.004738 -0.023805 +In 7.34119 10.25619 13.1615 -0.01959 -0.023805 0.004738 +In 10.24253 10.24253 4.39265 -0.000566 -0.000566 0.009321 +In 10.24253 4.39265 10.24253 -0.000566 0.009321 -0.000566 +In 4.39265 10.24253 10.24253 0.009321 -0.000566 -0.000566 +In 7.30562 7.30562 4.36598 0.00494 0.00494 0.000987 +In 7.30562 4.36598 7.30562 0.00494 0.000987 0.00494 +In 4.36598 7.30562 7.30562 0.000987 0.00494 0.00494 +In 13.22097 13.22097 10.26274 0.007662 0.007662 0.014231 +In 13.22097 10.26274 13.22097 0.007662 0.014231 0.007662 +In 10.26274 13.22097 13.22097 0.014231 0.007662 0.007662 +In 13.18419 7.3194 4.38079 -5.3e-5 0.013674 0.002012 +In 13.18419 4.38079 7.3194 -5.3e-5 0.002012 0.013674 +In 7.3194 13.18419 4.38079 0.013674 -5.3e-5 0.002012 +In 4.38079 13.18419 7.3194 0.002012 -5.3e-5 0.013674 +In 7.3194 4.38079 13.18419 0.013674 0.002012 -5.3e-5 +In 4.38079 7.3194 13.18419 0.002012 0.013674 -5.3e-5 +In 10.25057 4.3483 4.3483 0.002378 0.000818 0.000818 +In 4.3483 10.25057 4.3483 0.000818 0.002378 0.000818 +In 4.3483 4.3483 10.25057 0.000818 0.000818 0.002378 +In 16.09748 10.25227 10.25227 0.005119 -0.003691 -0.003691 +In 10.25227 16.09748 10.25227 -0.003691 0.005119 -0.003691 +In 10.25227 10.25227 16.09748 -0.003691 -0.003691 0.005119 +In 16.09542 7.32242 7.32242 -0.001137 -0.003806 -0.003806 +In 13.1704 13.1704 4.39696 -0.000308 -0.000308 -0.003576 +In 13.1704 4.39696 13.1704 -0.000308 -0.003576 -0.000308 +In 7.32242 16.09542 7.32242 -0.003806 -0.001137 -0.003806 +In 7.32242 7.32242 16.09542 -0.003806 -0.003806 -0.001137 +In 4.39696 13.1704 13.1704 -0.003576 -0.000308 -0.000308 +In 10.24506 7.31832 1.46198 0.000486 -0.001602 0.002308 +In 7.31832 10.24506 1.46198 -0.001602 0.000486 0.002308 +In 10.24506 1.46198 7.31832 0.000486 0.002308 -0.001602 +In 7.31832 1.46198 10.24506 -0.001602 0.002308 0.000486 +In 1.46198 10.24506 7.31832 0.002308 0.000486 -0.001602 +In 1.46198 7.31832 10.24506 0.002308 -0.001602 0.000486 +In 4.38404 4.38404 4.38404 -0.000632 -0.000632 -0.000632 +In 16.09749 13.1717 7.31989 0.003862 -0.001931 -0.002706 +In 13.1717 16.09749 7.31989 -0.001931 0.003862 -0.002706 +In 16.09749 7.31989 13.1717 0.003862 -0.002706 -0.001931 +In 13.1717 7.31989 16.09749 -0.001931 -0.002706 0.003862 +In 7.31989 16.09749 13.1717 -0.002706 0.003862 -0.001931 +In 7.31989 13.1717 16.09749 -0.002706 -0.001931 0.003862 +In 16.09756 10.24833 4.39504 -0.001627 -0.004254 -0.003944 +In 16.09756 4.39504 10.24833 -0.001627 -0.003944 -0.004254 +In 10.24833 16.09756 4.39504 -0.004254 -0.001627 -0.003944 +In 10.24833 4.39504 16.09756 -0.004254 -0.003944 -0.001627 +In 4.39504 16.09756 10.24833 -0.003944 -0.001627 -0.004254 +In 4.39504 10.24833 16.09756 -0.003944 -0.004254 -0.001627 +In 13.17224 10.24796 1.46373 0.002657 -0.00177 0.004009 +In 10.24796 13.17224 1.46373 -0.00177 0.002657 0.004009 +In 13.17224 1.46373 10.24796 0.002657 0.004009 -0.00177 +In 10.24796 1.46373 13.17224 -0.00177 0.004009 0.002657 +In 1.46373 13.17224 10.24796 0.004009 0.002657 -0.00177 +In 1.46373 10.24796 13.17224 0.004009 -0.00177 0.002657 +In 7.31422 4.38512 1.45156 0.001237 -0.000808 -0.000333 +In 7.31422 1.45156 4.38512 0.001237 -0.000333 -0.000808 +In 4.38512 7.31422 1.45156 -0.000808 0.001237 -0.000333 +In 4.38512 1.45156 7.31422 -0.000808 -0.000333 0.001237 +In 1.45156 7.31422 4.38512 -0.000333 0.001237 -0.000808 +In 1.45156 4.38512 7.31422 -0.000333 -0.000808 0.001237 +In 16.1146 13.18375 13.18375 0.00088 0.003931 0.003931 +In 13.18375 16.1146 13.18375 0.003931 0.00088 0.003931 +In 13.18375 13.18375 16.1146 0.003931 0.003931 0.00088 +In 16.09485 4.38929 4.38929 -0.001129 0.002802 0.002802 +In 4.38929 16.09485 4.38929 0.002802 -0.001129 0.002802 +In 4.38929 4.38929 16.09485 0.002802 0.002802 -0.001129 +In 13.17419 4.39253 1.46251 -0.001207 0.000373 0.002821 +In 13.17419 1.46251 4.39253 -0.001207 0.002821 0.000373 +In 4.39253 13.17419 1.46251 0.000373 -0.001207 0.002821 +In 1.46251 13.17419 4.39253 0.002821 -0.001207 0.000373 +In 4.39253 1.46251 13.17419 0.000373 0.002821 -0.001207 +In 1.46251 4.39253 13.17419 0.002821 0.000373 -0.001207 +In 16.11586 16.11586 10.25326 0.000201 0.000201 0.004375 +In 16.11586 10.25326 16.11586 0.000201 0.004375 0.000201 +In 10.25326 16.11586 16.11586 0.004375 0.000201 0.000201 +In 16.09781 7.31613 1.45942 -0.000551 0.005367 0.002499 +In 16.09781 1.45942 7.31613 -0.000551 0.002499 0.005367 +In 7.31613 16.09781 1.45942 0.005367 -0.000551 0.002499 +In 1.45942 16.09781 7.31613 0.002499 -0.000551 0.005367 +In 7.31613 1.45942 16.09781 0.005367 0.002499 -0.000551 +In 1.45942 7.31613 16.09781 0.002499 0.005367 -0.000551 +In 10.25022 1.45581 1.45581 0.000656 -0.000535 -0.000535 +In 1.45581 10.25022 1.45581 -0.000535 0.000656 -0.000535 +In 1.45581 1.45581 10.25022 -0.000535 -0.000535 0.000656 +In 16.09829 16.09829 4.39325 0.001035 0.001035 -0.000219 +In 16.09829 4.39325 16.09829 0.001035 -0.000219 0.001035 +In 16.10234 13.17659 1.47231 0.001152 0.001123 -0.000861 +In 4.39325 16.09829 16.09829 -0.000219 0.001035 0.001035 +In 13.17659 16.10234 1.47231 0.001123 0.001152 -0.000861 +In 16.10234 1.47231 13.17659 0.001152 -0.000861 0.001123 +In 13.17659 1.47231 16.10234 0.001123 -0.000861 0.001152 +In 1.47231 16.10234 13.17659 -0.000861 0.001152 0.001123 +In 1.47231 13.17659 16.10234 -0.000861 0.001123 0.001152 +In 4.38888 1.46122 1.46122 0.001583 0.000668 0.000668 +In 1.46122 4.38888 1.46122 0.000668 0.001583 0.000668 +In 1.46122 1.46122 4.38888 0.000668 0.000668 0.001583 +In 16.1045 16.1045 16.1045 0.001556 0.001556 0.001556 +In 16.09894 1.4656 1.4656 0.000827 0.001229 0.001229 +In 1.4656 16.09894 1.4656 0.001229 0.000827 0.001229 +In 1.4656 1.4656 16.09894 0.001229 0.001229 0.000827 +P 11.76717 11.76717 8.81763 0.004438 0.004438 -0.037545 +P 11.76717 8.81763 11.76717 0.004438 -0.037545 0.004438 +P 8.81763 11.76717 11.76717 -0.037545 0.004438 0.004438 +P 11.72031 8.78184 5.84826 0.025446 -0.007118 -0.029785 +P 11.72031 5.84826 8.78184 0.025446 -0.029785 -0.007118 +P 8.78184 11.72031 5.84826 -0.007118 0.025446 -0.029785 +P 8.78184 5.84826 11.72031 -0.007118 -0.029785 0.025446 +P 5.84826 11.72031 8.78184 -0.029785 0.025446 -0.007118 +P 5.84826 8.78184 11.72031 -0.029785 -0.007118 0.025446 +P 8.75632 5.7878 5.7878 -0.010174 -0.009276 -0.009276 +P 5.7878 8.75632 5.7878 -0.009276 -0.010174 -0.009276 +P 5.7878 5.7878 8.75632 -0.009276 -0.009276 -0.010174 +P 14.63598 8.78715 8.78715 -0.002645 0.003143 0.003143 +P 8.78715 14.63598 8.78715 0.003143 -0.002645 0.003143 +P 8.78715 8.78715 14.63598 0.003143 0.003143 -0.002645 +P 8.77965 8.77965 2.92598 0.002018 0.002018 0.001879 +P 8.77965 2.92598 8.77965 0.002018 0.001879 0.002018 +P 2.92598 8.77965 8.77965 0.001879 0.002018 0.002018 +P 14.65326 11.72455 11.72455 -0.004225 -0.005507 -0.005507 +P 11.72455 14.65326 11.72455 -0.005507 -0.004225 -0.005507 +P 11.72455 11.72455 14.65326 -0.005507 -0.005507 -0.004225 +P 14.6313 11.70546 5.86033 -0.0032 0.003198 0.004205 +P 11.70546 14.6313 5.86033 0.003198 -0.0032 0.004205 +P 14.6313 5.86033 11.70546 -0.0032 0.004205 0.003198 +P 11.70546 5.86033 14.6313 0.003198 0.004205 -0.0032 +P 5.86033 14.6313 11.70546 0.004205 -0.0032 0.003198 +P 5.86033 11.70546 14.6313 0.004205 0.003198 -0.0032 +P 14.63582 5.85602 5.85602 -0.001344 -0.001798 -0.001798 +P 11.70828 11.70828 2.92904 -0.000969 -0.000969 0.00203 +P 11.70828 2.92904 11.70828 -0.000969 0.00203 -0.000969 +P 5.85602 14.63582 5.85602 -0.001798 -0.001344 -0.001798 +P 5.85602 5.85602 14.63582 -0.001798 -0.001798 -0.001344 +P 2.92904 11.70828 11.70828 0.00203 -0.000969 -0.000969 +P 11.70955 5.85464 2.92618 0.001909 0.001258 0.000615 +P 11.70955 2.92618 5.85464 0.001909 0.000615 0.001258 +P 5.85464 11.70955 2.92618 0.001258 0.001909 0.000615 +P 2.92618 11.70955 5.85464 0.000615 0.001909 0.001258 +P 5.85464 2.92618 11.70955 0.001258 0.000615 0.001909 +P 2.92618 5.85464 11.70955 0.000615 0.001258 0.001909 +P 5.8415 5.8415 2.90896 0.0014 0.0014 0.003782 +P 5.8415 2.90896 5.8415 0.0014 0.003782 0.0014 +P 2.90896 5.8415 5.8415 0.003782 0.0014 0.0014 +P 14.66635 14.66635 8.78011 -0.008214 -0.008214 -0.002791 +P 14.66635 8.78011 14.66635 -0.008214 -0.002791 -0.008214 +P 8.78011 14.66635 14.66635 -0.002791 -0.008214 -0.008214 +P 14.64355 8.78704 2.92043 0.002948 -0.004118 -0.003978 +P 14.64355 2.92043 8.78704 0.002948 -0.003978 -0.004118 +P 8.78704 14.64355 2.92043 -0.004118 0.002948 -0.003978 +P 8.78704 2.92043 14.64355 -0.004118 -0.003978 0.002948 +P 2.92043 14.64355 8.78704 -0.003978 0.002948 -0.004118 +P 2.92043 8.78704 14.64355 -0.003978 -0.004118 0.002948 +P 8.76933 2.90249 2.90249 0.000526 0.001238 0.001238 +P 2.90249 8.76933 2.90249 0.001238 0.000526 0.001238 +P 2.90249 2.90249 8.76933 0.001238 0.001238 0.000526 +P 0.0011 11.70973 8.7831 -0.000536 0.000298 0.001787 +P 0.0011 8.7831 11.70973 -0.000536 0.001787 0.000298 +P 11.70973 0.0011 8.7831 0.000298 -0.000536 0.001787 +P 8.7831 0.0011 11.70973 0.001787 -0.000536 0.000298 +P 11.70973 8.7831 0.0011 0.000298 0.001787 -0.000536 +P 8.7831 11.70973 0.0011 0.001787 0.000298 -0.000536 +P 17.56016 8.78124 5.85481 -0.000444 0.001156 0.001572 +P 17.56016 5.85481 8.78124 -0.000444 0.001572 0.001156 +P 8.78124 17.56016 5.85481 0.001156 -0.000444 0.001572 +P 5.85481 17.56016 8.78124 0.001572 -0.000444 0.001156 +P 8.78124 5.85481 17.56016 0.001156 0.001572 -0.000444 +P 5.85481 8.78124 17.56016 0.001572 0.001156 -0.000444 +P 14.64309 14.64309 14.64309 -0.002224 -0.002224 -0.002224 +P 14.63499 14.63499 2.93392 -0.001024 -0.001024 -0.000522 +P 14.63499 2.93392 14.63499 -0.001024 -0.000522 -0.001024 +P 2.93392 14.63499 14.63499 -0.000522 -0.001024 -0.001024 +P 14.63236 2.92746 2.92746 0.000719 -0.000397 -0.000397 +P 2.92746 14.63236 2.92746 -0.000397 0.000719 -0.000397 +P 2.92746 2.92746 14.63236 -0.000397 -0.000397 0.000719 +P 2.92176 2.92176 2.92176 -7.1e-5 -7.1e-5 -7.1e-5 +P 0.01 14.64336 11.71319 -0.002544 -0.003661 -0.000605 +P 0.01 11.71319 14.64336 -0.002544 -0.000605 -0.003661 +P 14.64336 0.01 11.71319 -0.003661 -0.002544 -0.000605 +P 14.64336 11.71319 0.01 -0.003661 -0.000605 -0.002544 +P 11.71319 0.01 14.64336 -0.000605 -0.002544 -0.003661 +P 11.71319 14.64336 0.01 -0.000605 -0.003661 -0.002544 +P 17.56014 14.63377 5.85463 0.000129 0.000618 2.2e-5 +P 14.63377 17.56014 5.85463 0.000618 0.000129 2.2e-5 +P 17.56014 5.85463 14.63377 0.000129 2.2e-5 0.000618 +P 14.63377 5.85463 17.56014 0.000618 2.2e-5 0.000129 +P 0.00216 11.70922 2.93087 -0.001419 0.000898 0.000687 +P 5.85463 17.56014 14.63377 2.2e-5 0.000129 0.000618 +P 5.85463 14.63377 17.56014 2.2e-5 0.000618 0.000129 +P 11.70922 0.00216 2.93087 0.000898 -0.001419 0.000687 +P 0.00216 2.93087 11.70922 -0.001419 0.000687 0.000898 +P 11.70922 2.93087 0.00216 0.000898 0.000687 -0.001419 +P 17.55456 5.84965 2.92213 0.000518 -0.001227 -0.000242 +P 2.93087 0.00216 11.70922 0.000687 -0.001419 0.000898 +P 17.55456 2.92213 5.84965 0.000518 -0.000242 -0.001227 +P 2.93087 11.70922 0.00216 0.000687 0.000898 -0.001419 +P 5.84965 17.55456 2.92213 -0.001227 0.000518 -0.000242 +P 2.92213 17.55456 5.84965 -0.000242 0.000518 -0.001227 +P 5.84965 2.92213 17.55456 -0.001227 -0.000242 0.000518 +P 2.92213 5.84965 17.55456 -0.000242 -0.001227 0.000518 +P 0.00433 0.00433 8.77816 -0.002344 -0.002344 -0.00261 +P 0.00433 8.77816 0.00433 -0.002344 -0.00261 -0.002344 +P 8.77816 0.00433 0.00433 -0.00261 -0.002344 -0.002344 +P 0.00397 0.00397 14.6361 -0.001111 -0.001111 -6.1e-5 +P 0.00397 14.6361 0.00397 -0.001111 -6.1e-5 -0.001111 +P 14.6361 0.00397 0.00397 -6.1e-5 -0.001111 -0.001111 +P 17.56 17.56 2.92718 -8.8e-5 -8.8e-5 -0.001063 +P 17.56 2.92718 17.56 -8.8e-5 -0.001063 -8.8e-5 +P 2.92718 17.56 17.56 -0.001063 -8.8e-5 -8.8e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94231334 stress="-7.14061 0.34006 0.34006 0.34006 -7.14061 0.34006 0.34006 0.34006 -7.14061" pbc="T T T" +In 8.80725 8.80725 8.80725 0.079307 0.079307 0.079307 +In 10.34944 10.34944 10.34944 -0.046117 -0.046117 -0.046117 +In 10.27001 7.20327 7.20327 0.132049 -0.041188 -0.041188 +In 7.20327 10.27001 7.20327 -0.041188 0.132049 -0.041188 +In 7.20327 7.20327 10.27001 -0.041188 -0.041188 0.132049 +In 13.16148 10.25568 7.34039 0.009057 -0.031427 -0.017812 +In 13.16148 7.34039 10.25568 0.009057 -0.017812 -0.031427 +In 10.25568 13.16148 7.34039 -0.031427 0.009057 -0.017812 +In 10.25568 7.34039 13.16148 -0.031427 -0.017812 0.009057 +In 7.34039 13.16148 10.25568 -0.017812 0.009057 -0.031427 +In 7.34039 10.25568 13.16148 -0.017812 -0.031427 0.009057 +In 10.24267 10.24267 4.39312 -0.003742 -0.003742 0.006251 +In 10.24267 4.39312 10.24267 -0.003742 0.006251 -0.003742 +In 4.39312 10.24267 10.24267 0.006251 -0.003742 -0.003742 +In 7.30578 7.30578 4.36624 0.004929 0.004929 -0.003995 +In 7.30578 4.36624 7.30578 0.004929 -0.003995 0.004929 +In 4.36624 7.30578 7.30578 -0.003995 0.004929 0.004929 +In 13.22147 13.22147 10.26389 0.004145 0.004145 0.002674 +In 13.22147 10.26389 13.22147 0.004145 0.002674 0.004145 +In 10.26389 13.22147 13.22147 0.002674 0.004145 0.004145 +In 13.18381 7.31998 4.38119 0.007667 0.011869 -0.004607 +In 13.18381 4.38119 7.31998 0.007667 -0.004607 0.011869 +In 7.31998 13.18381 4.38119 0.011869 0.007667 -0.004607 +In 4.38119 13.18381 7.31998 -0.004607 0.007667 0.011869 +In 7.31998 4.38119 13.18381 0.011869 -0.004607 0.007667 +In 4.38119 7.31998 13.18381 -0.004607 0.011869 0.007667 +In 10.25097 4.34837 4.34837 -0.00412 -0.000161 -0.000161 +In 4.34837 10.25097 4.34837 -0.000161 -0.00412 -0.000161 +In 4.34837 4.34837 10.25097 -0.000161 -0.000161 -0.00412 +In 16.0976 10.25211 10.25211 0.006577 -0.003184 -0.003184 +In 10.25211 16.0976 10.25211 -0.003184 0.006577 -0.003184 +In 10.25211 10.25211 16.0976 -0.003184 -0.003184 0.006577 +In 16.09538 7.32224 7.32224 -0.000946 -0.003132 -0.003132 +In 13.17034 13.17034 4.39683 0.000621 0.000621 -0.003642 +In 13.17034 4.39683 13.17034 0.000621 -0.003642 0.000621 +In 7.32224 16.09538 7.32224 -0.003132 -0.000946 -0.003132 +In 7.32224 7.32224 16.09538 -0.003132 -0.003132 -0.000946 +In 4.39683 13.17034 13.17034 -0.003642 0.000621 0.000621 +In 10.24508 7.31826 1.46212 0.000317 -0.00152 0.001202 +In 7.31826 10.24508 1.46212 -0.00152 0.000317 0.001202 +In 10.24508 1.46212 7.31826 0.000317 0.001202 -0.00152 +In 7.31826 1.46212 10.24508 -0.00152 0.001202 0.000317 +In 1.46212 10.24508 7.31826 0.001202 0.000317 -0.00152 +In 1.46212 7.31826 10.24508 0.001202 -0.00152 0.000317 +In 4.38409 4.38409 4.38409 -0.002132 -0.002132 -0.002132 +In 16.09754 13.17151 7.31971 0.005773 0.000552 -0.001184 +In 13.17151 16.09754 7.31971 0.000552 0.005773 -0.001184 +In 16.09754 7.31971 13.17151 0.005773 -0.001184 0.000552 +In 13.17151 7.31971 16.09754 0.000552 -0.001184 0.005773 +In 7.31971 16.09754 13.17151 -0.001184 0.005773 0.000552 +In 7.31971 13.17151 16.09754 -0.001184 0.000552 0.005773 +In 16.09752 10.2482 4.3949 -0.001954 -0.004819 -0.004052 +In 16.09752 4.3949 10.2482 -0.001954 -0.004052 -0.004819 +In 10.2482 16.09752 4.3949 -0.004819 -0.001954 -0.004052 +In 10.2482 4.3949 16.09752 -0.004819 -0.004052 -0.001954 +In 4.3949 16.09752 10.2482 -0.004052 -0.001954 -0.004819 +In 4.3949 10.2482 16.09752 -0.004052 -0.004819 -0.001954 +In 13.17227 10.24795 1.46388 0.0041 -0.002938 0.003941 +In 10.24795 13.17227 1.46388 -0.002938 0.0041 0.003941 +In 13.17227 1.46388 10.24795 0.0041 0.003941 -0.002938 +In 10.24795 1.46388 13.17227 -0.002938 0.003941 0.0041 +In 1.46388 13.17227 10.24795 0.003941 0.0041 -0.002938 +In 1.46388 10.24795 13.17227 0.003941 -0.002938 0.0041 +In 7.31431 4.38516 1.45157 0.000212 -0.002197 -0.000847 +In 7.31431 1.45157 4.38516 0.000212 -0.000847 -0.002197 +In 4.38516 7.31431 1.45157 -0.002197 0.000212 -0.000847 +In 4.38516 1.45157 7.31431 -0.002197 -0.000847 0.000212 +In 1.45157 7.31431 4.38516 -0.000847 0.000212 -0.002197 +In 1.45157 4.38516 7.31431 -0.000847 -0.002197 0.000212 +In 16.11458 13.18392 13.18392 0.002091 0.003613 0.003613 +In 13.18392 16.11458 13.18392 0.003613 0.002091 0.003613 +In 13.18392 13.18392 16.11458 0.003613 0.003613 0.002091 +In 16.09471 4.3895 4.3895 0.000899 0.000686 0.000686 +In 4.3895 16.09471 4.3895 0.000686 0.000899 0.000686 +In 4.3895 4.3895 16.09471 0.000686 0.000686 0.000899 +In 13.17406 4.39256 1.4627 0.000453 -4.8e-5 0.00097 +In 13.17406 1.4627 4.39256 0.000453 0.00097 -4.8e-5 +In 4.39256 13.17406 1.4627 -4.8e-5 0.000453 0.00097 +In 1.4627 13.17406 4.39256 0.00097 0.000453 -4.8e-5 +In 4.39256 1.4627 13.17406 -4.8e-5 0.00097 0.000453 +In 1.4627 4.39256 13.17406 0.00097 -4.8e-5 0.000453 +In 16.11592 16.11592 10.25372 -0.000473 -0.000473 -0.001559 +In 16.11592 10.25372 16.11592 -0.000473 -0.001559 -0.000473 +In 10.25372 16.11592 16.11592 -0.001559 -0.000473 -0.000473 +In 16.09772 7.31639 1.45956 0.000955 0.004383 0.001675 +In 16.09772 1.45956 7.31639 0.000955 0.001675 0.004383 +In 7.31639 16.09772 1.45956 0.004383 0.000955 0.001675 +In 1.45956 16.09772 7.31639 0.001675 0.000955 0.004383 +In 7.31639 1.45956 16.09772 0.004383 0.001675 0.000955 +In 1.45956 7.31639 16.09772 0.001675 0.004383 0.000955 +In 10.25044 1.45582 1.45582 -0.003589 -0.001111 -0.001111 +In 1.45582 10.25044 1.45582 -0.001111 -0.003589 -0.001111 +In 1.45582 1.45582 10.25044 -0.001111 -0.001111 -0.003589 +In 16.09835 16.09835 4.39328 0.000617 0.000617 -0.000879 +In 16.09835 4.39328 16.09835 0.000617 -0.000879 0.000617 +In 16.10243 13.17665 1.47228 9.6e-5 0.000662 -0.000778 +In 4.39328 16.09835 16.09835 -0.000879 0.000617 0.000617 +In 13.17665 16.10243 1.47228 0.000662 9.6e-5 -0.000778 +In 16.10243 1.47228 13.17665 9.6e-5 -0.000778 0.000662 +In 13.17665 1.47228 16.10243 0.000662 -0.000778 9.6e-5 +In 1.47228 16.10243 13.17665 -0.000778 9.6e-5 0.000662 +In 1.47228 13.17665 16.10243 -0.000778 0.000662 9.6e-5 +In 4.38901 1.46125 1.46125 -8.7e-5 0.000455 0.000455 +In 1.46125 4.38901 1.46125 0.000455 -8.7e-5 0.000455 +In 1.46125 1.46125 4.38901 0.000455 0.000455 -8.7e-5 +In 16.10458 16.10458 16.10458 0.00095 0.00095 0.00095 +In 16.09898 1.46569 1.46569 0.000712 0.000333 0.000333 +In 1.46569 16.09898 1.46569 0.000333 0.000712 0.000333 +In 1.46569 1.46569 16.09898 0.000333 0.000333 0.000712 +P 11.7656 11.7656 8.81726 0.036611 0.036611 -0.058349 +P 11.7656 8.81726 11.7656 0.036611 -0.058349 0.036611 +P 8.81726 11.7656 11.7656 -0.058349 0.036611 0.036611 +P 11.72078 8.78117 5.84773 0.035025 0.001402 -0.041056 +P 11.72078 5.84773 8.78117 0.035025 -0.041056 0.001402 +P 8.78117 11.72078 5.84773 0.001402 0.035025 -0.041056 +P 8.78117 5.84773 11.72078 0.001402 -0.041056 0.035025 +P 5.84773 11.72078 8.78117 -0.041056 0.035025 0.001402 +P 5.84773 8.78117 11.72078 -0.041056 0.001402 0.035025 +P 8.75598 5.78802 5.78802 -0.010458 -0.019731 -0.019731 +P 5.78802 8.75598 5.78802 -0.019731 -0.010458 -0.019731 +P 5.78802 5.78802 8.75598 -0.019731 -0.019731 -0.010458 +P 14.63601 8.78737 8.78737 -0.005292 0.00114 0.00114 +P 8.78737 14.63601 8.78737 0.00114 -0.005292 0.00114 +P 8.78737 8.78737 14.63601 0.00114 0.00114 -0.005292 +P 8.77964 8.77964 2.92591 0.003682 0.003682 0.004539 +P 8.77964 2.92591 8.77964 0.003682 0.004539 0.003682 +P 2.92591 8.77964 8.77964 0.004539 0.003682 0.003682 +P 14.6529 11.72437 11.72437 7.0e-6 -0.005705 -0.005705 +P 11.72437 14.6529 11.72437 -0.005705 7.0e-6 -0.005705 +P 11.72437 11.72437 14.6529 -0.005705 -0.005705 7.0e-6 +P 14.63134 11.70567 5.86058 -0.00644 0.001395 0.00243 +P 11.70567 14.63134 5.86058 0.001395 -0.00644 0.00243 +P 14.63134 5.86058 11.70567 -0.00644 0.00243 0.001395 +P 11.70567 5.86058 14.63134 0.001395 0.00243 -0.00644 +P 5.86058 14.63134 11.70567 0.00243 -0.00644 0.001395 +P 5.86058 11.70567 14.63134 0.00243 0.001395 -0.00644 +P 14.63604 5.85591 5.85591 -0.006852 -0.000733 -0.000733 +P 11.70831 11.70831 2.92902 -0.002088 -0.002088 0.003677 +P 11.70831 2.92902 11.70831 -0.002088 0.003677 -0.002088 +P 5.85591 14.63604 5.85591 -0.000733 -0.006852 -0.000733 +P 5.85591 5.85591 14.63604 -0.000733 -0.000733 -0.006852 +P 2.92902 11.70831 11.70831 0.003677 -0.002088 -0.002088 +P 11.70953 5.85456 2.9261 0.003724 0.003875 0.002614 +P 11.70953 2.9261 5.85456 0.003724 0.002614 0.003875 +P 5.85456 11.70953 2.9261 0.003875 0.003724 0.002614 +P 2.9261 11.70953 5.85456 0.002614 0.003724 0.003875 +P 5.85456 2.9261 11.70953 0.003875 0.002614 0.003724 +P 2.9261 5.85456 11.70953 0.002614 0.003875 0.003724 +P 5.84144 5.84144 2.909 0.003725 0.003725 0.005703 +P 5.84144 2.909 5.84144 0.003725 0.005703 0.003725 +P 2.909 5.84144 5.84144 0.005703 0.003725 0.003725 +P 14.66592 14.66592 8.77995 -0.005794 -0.005794 -0.001639 +P 14.66592 8.77995 14.66592 -0.005794 -0.001639 -0.005794 +P 8.77995 14.66592 14.66592 -0.001639 -0.005794 -0.005794 +P 14.64372 8.78688 2.92028 0.001756 -0.00391 -0.003992 +P 14.64372 2.92028 8.78688 0.001756 -0.003992 -0.00391 +P 8.78688 14.64372 2.92028 -0.00391 0.001756 -0.003992 +P 8.78688 2.92028 14.64372 -0.00391 -0.003992 0.001756 +P 2.92028 14.64372 8.78688 -0.003992 0.001756 -0.00391 +P 2.92028 8.78688 14.64372 -0.003992 -0.00391 0.001756 +P 8.76921 2.90257 2.90257 0.00344 0.000457 0.000457 +P 2.90257 8.76921 2.90257 0.000457 0.00344 0.000457 +P 2.90257 2.90257 8.76921 0.000457 0.000457 0.00344 +P 0.00102 11.70975 8.78318 0.000608 -4.4e-5 0.001479 +P 0.00102 8.78318 11.70975 0.000608 0.001479 -4.4e-5 +P 11.70975 0.00102 8.78318 -4.4e-5 0.000608 0.001479 +P 8.78318 0.00102 11.70975 0.001479 0.000608 -4.4e-5 +P 11.70975 8.78318 0.00102 -4.4e-5 0.001479 0.000608 +P 8.78318 11.70975 0.00102 0.001479 -4.4e-5 0.000608 +P 17.56017 8.78126 5.85483 -0.000957 0.001749 0.002332 +P 17.56017 5.85483 8.78126 -0.000957 0.002332 0.001749 +P 8.78126 17.56017 5.85483 0.001749 -0.000957 0.002332 +P 5.85483 17.56017 8.78126 0.002332 -0.000957 0.001749 +P 8.78126 5.85483 17.56017 0.001749 0.002332 -0.000957 +P 5.85483 8.78126 17.56017 0.002332 0.001749 -0.000957 +P 14.64296 14.64296 14.64296 -0.001308 -0.001308 -0.001308 +P 14.63494 14.63494 2.93391 -0.000598 -0.000598 -0.00055 +P 14.63494 2.93391 14.63494 -0.000598 -0.00055 -0.000598 +P 2.93391 14.63494 14.63494 -0.00055 -0.000598 -0.000598 +P 14.6324 2.92738 2.92738 0.00046 0.000942 0.000942 +P 2.92738 14.6324 2.92738 0.000942 0.00046 0.000942 +P 2.92738 2.92738 14.6324 0.000942 0.000942 0.00046 +P 2.92174 2.92174 2.92174 0.000317 0.000317 0.000317 +P 0.00985 14.6433 11.71308 -0.001418 -0.005124 0.00113 +P 0.00985 11.71308 14.6433 -0.001418 0.00113 -0.005124 +P 14.6433 0.00985 11.71308 -0.005124 -0.001418 0.00113 +P 14.6433 11.71308 0.00985 -0.005124 0.00113 -0.001418 +P 11.71308 0.00985 14.6433 0.00113 -0.001418 -0.005124 +P 11.71308 14.6433 0.00985 0.00113 -0.005124 -0.001418 +P 17.56009 14.63386 5.85463 0.001078 -0.000693 0.000201 +P 14.63386 17.56009 5.85463 -0.000693 0.001078 0.000201 +P 17.56009 5.85463 14.63386 0.001078 0.000201 -0.000693 +P 14.63386 5.85463 17.56009 -0.000693 0.000201 0.001078 +P 0.00213 11.70921 2.93084 -0.001931 0.001881 0.00187 +P 5.85463 17.56009 14.63386 0.000201 0.001078 -0.000693 +P 5.85463 14.63386 17.56009 0.000201 -0.000693 0.001078 +P 11.70921 0.00213 2.93084 0.001881 -0.001931 0.00187 +P 0.00213 2.93084 11.70921 -0.001931 0.00187 0.001881 +P 11.70921 2.93084 0.00213 0.001881 0.00187 -0.001931 +P 17.55464 5.84953 2.92207 -0.000673 0.000245 0.000807 +P 2.93084 0.00213 11.70921 0.00187 -0.001931 0.001881 +P 17.55464 2.92207 5.84953 -0.000673 0.000807 0.000245 +P 2.93084 11.70921 0.00213 0.00187 0.001881 -0.001931 +P 5.84953 17.55464 2.92207 0.000245 -0.000673 0.000807 +P 2.92207 17.55464 5.84953 0.000807 -0.000673 0.000245 +P 5.84953 2.92207 17.55464 0.000245 0.000807 -0.000673 +P 2.92207 5.84953 17.55464 0.000807 0.000245 -0.000673 +P 0.00426 0.00426 8.77793 -0.002903 -0.002903 0.000232 +P 0.00426 8.77793 0.00426 -0.002903 0.000232 -0.002903 +P 8.77793 0.00426 0.00426 0.000232 -0.002903 -0.002903 +P 0.0039 0.0039 14.63605 -0.00043 -0.00043 0.000942 +P 0.0039 14.63605 0.0039 -0.00043 0.000942 -0.00043 +P 14.63605 0.0039 0.0039 0.000942 -0.00043 -0.00043 +P 17.55997 17.55997 2.9271 0.00044 0.00044 -0.000284 +P 17.55997 2.9271 17.55997 0.00044 -0.000284 0.00044 +P 2.9271 17.55997 17.55997 -0.000284 0.00044 0.00044 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94806815 stress="-7.14016 0.32773 0.32773 0.32773 -7.14016 0.32773 0.32773 0.32773 -7.14016" pbc="T T T" +In 8.80973 8.80973 8.80973 0.031766 0.031766 0.031766 +In 10.35025 10.35025 10.35025 -0.025607 -0.025607 -0.025607 +In 10.27872 7.19992 7.19992 0.066936 -0.017644 -0.017644 +In 7.19992 10.27872 7.19992 -0.017644 0.066936 -0.017644 +In 7.19992 7.19992 10.27872 -0.017644 -0.017644 0.066936 +In 13.16198 10.25383 7.33922 0.01015 -0.017712 -0.012815 +In 13.16198 7.33922 10.25383 0.01015 -0.012815 -0.017712 +In 10.25383 13.16198 7.33922 -0.017712 0.01015 -0.012815 +In 10.25383 7.33922 13.16198 -0.017712 -0.012815 0.01015 +In 7.33922 13.16198 10.25383 -0.012815 0.01015 -0.017712 +In 7.33922 10.25383 13.16198 -0.012815 -0.017712 0.01015 +In 10.24249 10.24249 4.39358 -0.003048 -0.003048 -0.001338 +In 10.24249 4.39358 10.24249 -0.003048 -0.001338 -0.003048 +In 4.39358 10.24249 10.24249 -0.001338 -0.003048 -0.003048 +In 7.30609 7.30609 4.36608 0.004541 0.004541 -0.003094 +In 7.30609 4.36608 7.30609 0.004541 -0.003094 0.004541 +In 4.36608 7.30609 7.30609 -0.003094 0.004541 0.004541 +In 13.22181 13.22181 10.26429 -9.5e-5 -9.5e-5 -0.00257 +In 13.22181 10.26429 13.22181 -9.5e-5 -0.00257 -9.5e-5 +In 10.26429 13.22181 13.22181 -0.00257 -9.5e-5 -9.5e-5 +In 13.18415 7.32077 4.38103 0.015424 -0.001325 -0.015028 +In 13.18415 4.38103 7.32077 0.015424 -0.015028 -0.001325 +In 7.32077 13.18415 4.38103 -0.001325 0.015424 -0.015028 +In 4.38103 13.18415 7.32077 -0.015028 0.015424 -0.001325 +In 7.32077 4.38103 13.18415 -0.001325 -0.015028 0.015424 +In 4.38103 7.32077 13.18415 -0.015028 -0.001325 0.015424 +In 10.25083 4.34838 4.34838 -0.000756 -0.002587 -0.002587 +In 4.34838 10.25083 4.34838 -0.002587 -0.000756 -0.002587 +In 4.34838 4.34838 10.25083 -0.002587 -0.002587 -0.000756 +In 16.09799 10.2519 10.2519 0.004253 -0.001461 -0.001461 +In 10.2519 16.09799 10.2519 -0.001461 0.004253 -0.001461 +In 10.2519 10.2519 16.09799 -0.001461 -0.001461 0.004253 +In 16.09531 7.32203 7.32203 -0.001577 -0.001708 -0.001708 +In 13.17036 13.17036 4.3966 0.00035 0.00035 -0.001568 +In 13.17036 4.3966 13.17036 0.00035 -0.001568 0.00035 +In 7.32203 16.09531 7.32203 -0.001708 -0.001577 -0.001708 +In 7.32203 7.32203 16.09531 -0.001708 -0.001708 -0.001577 +In 4.3966 13.17036 13.17036 -0.001568 0.00035 0.00035 +In 10.2451 7.31817 1.46221 0.001583 -0.00076 0.001109 +In 7.31817 10.2451 1.46221 -0.00076 0.001583 0.001109 +In 10.2451 1.46221 7.31817 0.001583 0.001109 -0.00076 +In 7.31817 1.46221 10.2451 -0.00076 0.001109 0.001583 +In 1.46221 10.2451 7.31817 0.001109 0.001583 -0.00076 +In 1.46221 7.31817 10.2451 0.001109 -0.00076 0.001583 +In 4.38398 4.38398 4.38398 -0.000292 -0.000292 -0.000292 +In 16.09787 13.17149 7.31961 0.002269 0.000135 -0.000604 +In 13.17149 16.09787 7.31961 0.000135 0.002269 -0.000604 +In 16.09787 7.31961 13.17149 0.002269 -0.000604 0.000135 +In 13.17149 7.31961 16.09787 0.000135 -0.000604 0.002269 +In 7.31961 16.09787 13.17149 -0.000604 0.002269 0.000135 +In 7.31961 13.17149 16.09787 -0.000604 0.000135 0.002269 +In 16.09741 10.2479 4.39465 -0.003008 0.000598 -0.000613 +In 16.09741 4.39465 10.2479 -0.003008 -0.000613 0.000598 +In 10.2479 16.09741 4.39465 0.000598 -0.003008 -0.000613 +In 10.2479 4.39465 16.09741 0.000598 -0.000613 -0.003008 +In 4.39465 16.09741 10.2479 -0.000613 -0.003008 0.000598 +In 4.39465 10.2479 16.09741 -0.000613 0.000598 -0.003008 +In 13.1725 10.24779 1.46413 0.001613 -0.001009 0.002175 +In 10.24779 13.1725 1.46413 -0.001009 0.001613 0.002175 +In 13.1725 1.46413 10.24779 0.001613 0.002175 -0.001009 +In 10.24779 1.46413 13.1725 -0.001009 0.002175 0.001613 +In 1.46413 13.1725 10.24779 0.002175 0.001613 -0.001009 +In 1.46413 10.24779 13.1725 0.002175 -0.001009 0.001613 +In 7.31434 4.38505 1.45152 1.1e-5 -0.000144 0.000618 +In 7.31434 1.45152 4.38505 1.1e-5 0.000618 -0.000144 +In 4.38505 7.31434 1.45152 -0.000144 1.1e-5 0.000618 +In 4.38505 1.45152 7.31434 -0.000144 0.000618 1.1e-5 +In 1.45152 7.31434 4.38505 0.000618 1.1e-5 -0.000144 +In 1.45152 4.38505 7.31434 0.000618 -0.000144 1.1e-5 +In 16.11469 13.18415 13.18415 -0.001508 -0.000467 -0.000467 +In 13.18415 16.11469 13.18415 -0.000467 -0.001508 -0.000467 +In 13.18415 13.18415 16.11469 -0.000467 -0.000467 -0.001508 +In 16.09473 4.38958 4.38958 0.000162 0.000137 0.000137 +In 4.38958 16.09473 4.38958 0.000137 0.000162 0.000137 +In 4.38958 4.38958 16.09473 0.000137 0.000137 0.000162 +In 13.17406 4.39257 1.4628 0.000159 0.000367 0.000718 +In 13.17406 1.4628 4.39257 0.000159 0.000718 0.000367 +In 4.39257 13.17406 1.4628 0.000367 0.000159 0.000718 +In 1.4628 13.17406 4.39257 0.000718 0.000159 0.000367 +In 4.39257 1.4628 13.17406 0.000367 0.000718 0.000159 +In 1.4628 4.39257 13.17406 0.000718 0.000367 0.000159 +In 16.11591 16.11591 10.25374 -0.00355 -0.00355 -0.003619 +In 16.11591 10.25374 16.11591 -0.00355 -0.003619 -0.00355 +In 10.25374 16.11591 16.11591 -0.003619 -0.00355 -0.00355 +In 16.09775 7.31668 1.45968 0.002051 0.000547 -0.001254 +In 16.09775 1.45968 7.31668 0.002051 -0.001254 0.000547 +In 7.31668 16.09775 1.45968 0.000547 0.002051 -0.001254 +In 1.45968 16.09775 7.31668 -0.001254 0.002051 0.000547 +In 7.31668 1.45968 16.09775 0.000547 -0.001254 0.002051 +In 1.45968 7.31668 16.09775 -0.001254 0.000547 0.002051 +In 10.25029 1.45576 1.45576 -0.001692 -0.00132 -0.00132 +In 1.45576 10.25029 1.45576 -0.00132 -0.001692 -0.00132 +In 1.45576 1.45576 10.25029 -0.00132 -0.00132 -0.001692 +In 16.0984 16.0984 4.39323 -5.0e-6 -5.0e-6 -0.000257 +In 16.0984 4.39323 16.0984 -5.0e-6 -0.000257 -5.0e-6 +In 16.10246 13.1767 1.47223 -0.000687 -0.000231 -0.000966 +In 4.39323 16.0984 16.0984 -0.000257 -5.0e-6 -5.0e-6 +In 13.1767 16.10246 1.47223 -0.000231 -0.000687 -0.000966 +In 16.10246 1.47223 13.1767 -0.000687 -0.000966 -0.000231 +In 13.1767 1.47223 16.10246 -0.000231 -0.000966 -0.000687 +In 1.47223 16.10246 13.1767 -0.000966 -0.000687 -0.000231 +In 1.47223 13.1767 16.10246 -0.000966 -0.000231 -0.000687 +In 4.38904 1.46128 1.46128 -3.2e-5 6.5e-5 6.5e-5 +In 1.46128 4.38904 1.46128 6.5e-5 -3.2e-5 6.5e-5 +In 1.46128 1.46128 4.38904 6.5e-5 6.5e-5 -3.2e-5 +In 16.10465 16.10465 16.10465 8.0e-5 8.0e-5 8.0e-5 +In 16.09902 1.46573 1.46573 0.000107 0.000226 0.000226 +In 1.46573 16.09902 1.46573 0.000226 0.000107 0.000226 +In 1.46573 1.46573 16.09902 0.000226 0.000226 0.000107 +P 11.76727 11.76727 8.81396 0.022121 0.022121 -0.038271 +P 11.76727 8.81396 11.76727 0.022121 -0.038271 0.022121 +P 8.81396 11.76727 11.76727 -0.038271 0.022121 0.022121 +P 11.72281 8.7811 5.84536 0.02783 0.0098 -0.034794 +P 11.72281 5.84536 8.7811 0.02783 -0.034794 0.0098 +P 8.7811 11.72281 5.84536 0.0098 0.02783 -0.034794 +P 8.7811 5.84536 11.72281 0.0098 -0.034794 0.02783 +P 5.84536 11.72281 8.7811 -0.034794 0.02783 0.0098 +P 5.84536 8.7811 11.72281 -0.034794 0.0098 0.02783 +P 8.75532 5.78698 5.78698 0.003879 -0.003624 -0.003624 +P 5.78698 8.75532 5.78698 -0.003624 0.003879 -0.003624 +P 5.78698 5.78698 8.75532 -0.003624 -0.003624 0.003879 +P 14.63573 8.78749 8.78749 0.001272 -0.00295 -0.00295 +P 8.78749 14.63573 8.78749 -0.00295 0.001272 -0.00295 +P 8.78749 8.78749 14.63573 -0.00295 -0.00295 0.001272 +P 8.77984 8.77984 2.92614 0.003267 0.003267 0.00238 +P 8.77984 2.92614 8.77984 0.003267 0.00238 0.003267 +P 2.92614 8.77984 8.77984 0.00238 0.003267 0.003267 +P 14.65282 11.72401 11.72401 0.003315 -0.002796 -0.002796 +P 11.72401 14.65282 11.72401 -0.002796 0.003315 -0.002796 +P 11.72401 11.72401 14.65282 -0.002796 -0.002796 0.003315 +P 14.63099 11.70579 5.86077 -0.000637 -0.002448 -0.002421 +P 11.70579 14.63099 5.86077 -0.002448 -0.000637 -0.002421 +P 14.63099 5.86077 11.70579 -0.000637 -0.002421 -0.002448 +P 11.70579 5.86077 14.63099 -0.002448 -0.002421 -0.000637 +P 5.86077 14.63099 11.70579 -0.002421 -0.000637 -0.002448 +P 5.86077 11.70579 14.63099 -0.002421 -0.002448 -0.000637 +P 14.63572 5.85584 5.85584 -0.006984 7.4e-5 7.4e-5 +P 11.7082 11.7082 2.92922 -0.002934 -0.002934 0.003546 +P 11.7082 2.92922 11.7082 -0.002934 0.003546 -0.002934 +P 5.85584 14.63572 5.85584 7.4e-5 -0.006984 7.4e-5 +P 5.85584 5.85584 14.63572 7.4e-5 7.4e-5 -0.006984 +P 2.92922 11.7082 11.7082 0.003546 -0.002934 -0.002934 +P 11.70973 5.85475 2.92623 0.003497 0.003221 0.003666 +P 11.70973 2.92623 5.85475 0.003497 0.003666 0.003221 +P 5.85475 11.70973 2.92623 0.003221 0.003497 0.003666 +P 2.92623 11.70973 5.85475 0.003666 0.003497 0.003221 +P 5.85475 2.92623 11.70973 0.003221 0.003666 0.003497 +P 2.92623 5.85475 11.70973 0.003666 0.003221 0.003497 +P 5.84163 5.84163 2.90932 0.002411 0.002411 0.002007 +P 5.84163 2.90932 5.84163 0.002411 0.002007 0.002411 +P 2.90932 5.84163 5.84163 0.002007 0.002411 0.002411 +P 14.66551 14.66551 8.77983 0.000743 0.000743 -0.001243 +P 14.66551 8.77983 14.66551 0.000743 -0.001243 0.000743 +P 8.77983 14.66551 14.66551 -0.001243 0.000743 0.000743 +P 14.64386 8.78663 2.92003 0.003398 -0.001326 -0.00409 +P 14.64386 2.92003 8.78663 0.003398 -0.00409 -0.001326 +P 8.78663 14.64386 2.92003 -0.001326 0.003398 -0.00409 +P 8.78663 2.92003 14.64386 -0.001326 -0.00409 0.003398 +P 2.92003 14.64386 8.78663 -0.00409 0.003398 -0.001326 +P 2.92003 8.78663 14.64386 -0.00409 -0.001326 0.003398 +P 8.76937 2.90262 2.90262 0.002715 -0.001636 -0.001636 +P 2.90262 8.76937 2.90262 -0.001636 0.002715 -0.001636 +P 2.90262 2.90262 8.76937 -0.001636 -0.001636 0.002715 +P 0.00103 11.70976 8.78328 0.002588 -0.000271 0.000105 +P 0.00103 8.78328 11.70976 0.002588 0.000105 -0.000271 +P 11.70976 0.00103 8.78328 -0.000271 0.002588 0.000105 +P 8.78328 0.00103 11.70976 0.000105 0.002588 -0.000271 +P 11.70976 8.78328 0.00103 -0.000271 0.000105 0.002588 +P 8.78328 11.70976 0.00103 0.000105 -0.000271 0.002588 +P 17.56012 8.78136 5.85497 -0.000646 0.000274 0.000975 +P 17.56012 5.85497 8.78136 -0.000646 0.000975 0.000274 +P 8.78136 17.56012 5.85497 0.000274 -0.000646 0.000975 +P 5.85497 17.56012 8.78136 0.000975 -0.000646 0.000274 +P 8.78136 5.85497 17.56012 0.000274 0.000975 -0.000646 +P 5.85497 8.78136 17.56012 0.000975 0.000274 -0.000646 +P 14.64286 14.64286 14.64286 0.000596 0.000596 0.000596 +P 14.63489 14.63489 2.93388 0.000362 0.000362 -0.00082 +P 14.63489 2.93388 14.63489 0.000362 -0.00082 0.000362 +P 2.93388 14.63489 14.63489 -0.00082 0.000362 0.000362 +P 14.63244 2.92742 2.92742 0.000717 0.000911 0.000911 +P 2.92742 14.63244 2.92742 0.000911 0.000717 0.000911 +P 2.92742 2.92742 14.63244 0.000911 0.000911 0.000717 +P 2.92175 2.92175 2.92175 -9.5e-5 -9.5e-5 -9.5e-5 +P 0.00974 14.643 11.71312 0.000508 -0.0021 0.000392 +P 0.00974 11.71312 14.643 0.000508 0.000392 -0.0021 +P 14.643 0.00974 11.71312 -0.0021 0.000508 0.000392 +P 14.643 11.71312 0.00974 -0.0021 0.000392 0.000508 +P 11.71312 0.00974 14.643 0.000392 0.000508 -0.0021 +P 11.71312 14.643 0.00974 0.000392 -0.0021 0.000508 +P 17.56014 14.63384 5.85464 0.002241 0.000835 -5.9e-5 +P 14.63384 17.56014 5.85464 0.000835 0.002241 -5.9e-5 +P 17.56014 5.85464 14.63384 0.002241 -5.9e-5 0.000835 +P 14.63384 5.85464 17.56014 0.000835 -5.9e-5 0.002241 +P 0.00202 11.70931 2.93094 -0.000696 0.00014 0.000395 +P 5.85464 17.56014 14.63384 -5.9e-5 0.002241 0.000835 +P 5.85464 14.63384 17.56014 -5.9e-5 0.000835 0.002241 +P 11.70931 0.00202 2.93094 0.00014 -0.000696 0.000395 +P 0.00202 2.93094 11.70931 -0.000696 0.000395 0.00014 +P 11.70931 2.93094 0.00202 0.00014 0.000395 -0.000696 +P 17.55462 5.84952 2.9221 -0.000985 0.000854 0.000309 +P 2.93094 0.00202 11.70931 0.000395 -0.000696 0.00014 +P 17.55462 2.9221 5.84952 -0.000985 0.000309 0.000854 +P 2.93094 11.70931 0.00202 0.000395 0.00014 -0.000696 +P 5.84952 17.55462 2.9221 0.000854 -0.000985 0.000309 +P 2.9221 17.55462 5.84952 0.000309 -0.000985 0.000854 +P 5.84952 2.9221 17.55462 0.000854 0.000309 -0.000985 +P 2.9221 5.84952 17.55462 0.000309 0.000854 -0.000985 +P 0.00409 0.00409 8.77789 -0.00155 -0.00155 0.001269 +P 0.00409 8.77789 0.00409 -0.00155 0.001269 -0.00155 +P 8.77789 0.00409 0.00409 0.001269 -0.00155 -0.00155 +P 0.00386 0.00386 14.63609 0.00013 0.00013 0.001026 +P 0.00386 14.63609 0.00386 0.00013 0.001026 0.00013 +P 14.63609 0.00386 0.00386 0.001026 0.00013 0.00013 +P 17.55998 17.55998 2.92707 0.000695 0.000695 0.000129 +P 17.55998 2.92707 17.55998 0.000695 0.000129 0.000695 +P 2.92707 17.55998 17.55998 0.000129 0.000695 0.000695 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95033693 stress="-7.13571 0.31393 0.31393 0.31393 -7.13571 0.31393 0.31393 0.31393 -7.13571" pbc="T T T" +In 8.81245 8.81245 8.81245 -0.018104 -0.018104 -0.018104 +In 10.35115 10.35115 10.35115 -0.005538 -0.005538 -0.005538 +In 10.28833 7.19624 7.19624 -0.005029 0.007755 0.007755 +In 7.19624 10.28833 7.19624 0.007755 -0.005029 0.007755 +In 7.19624 7.19624 10.28833 0.007755 0.007755 -0.005029 +In 13.16252 10.2518 7.33794 0.011351 -0.001803 -0.006669 +In 13.16252 7.33794 10.2518 0.011351 -0.006669 -0.001803 +In 10.2518 13.16252 7.33794 -0.001803 0.011351 -0.006669 +In 10.2518 7.33794 13.16252 -0.001803 -0.006669 0.011351 +In 7.33794 13.16252 10.2518 -0.006669 0.011351 -0.001803 +In 7.33794 10.2518 13.16252 -0.006669 -0.001803 0.011351 +In 10.2423 10.2423 4.39407 -0.002072 -0.002072 -0.011039 +In 10.2423 4.39407 10.2423 -0.002072 -0.011039 -0.002072 +In 4.39407 10.2423 10.2423 -0.011039 -0.002072 -0.002072 +In 7.30643 7.30643 4.3659 0.003959 0.003959 -0.002175 +In 7.30643 4.3659 7.30643 0.003959 -0.002175 0.003959 +In 4.3659 7.30643 7.30643 -0.002175 0.003959 0.003959 +In 13.22218 13.22218 10.26474 -0.005231 -0.005231 -0.008998 +In 13.22218 10.26474 13.22218 -0.005231 -0.008998 -0.005231 +In 10.26474 13.22218 13.22218 -0.008998 -0.005231 -0.005231 +In 13.18452 7.32163 4.38084 0.024304 -0.016568 -0.02676 +In 13.18452 4.38084 7.32163 0.024304 -0.02676 -0.016568 +In 7.32163 13.18452 4.38084 -0.016568 0.024304 -0.02676 +In 4.38084 13.18452 7.32163 -0.02676 0.024304 -0.016568 +In 7.32163 4.38084 13.18452 -0.016568 -0.02676 0.024304 +In 4.38084 7.32163 13.18452 -0.02676 -0.016568 0.024304 +In 10.25068 4.34839 4.34839 0.002751 -0.005139 -0.005139 +In 4.34839 10.25068 4.34839 -0.005139 0.002751 -0.005139 +In 4.34839 4.34839 10.25068 -0.005139 -0.005139 0.002751 +In 16.09842 10.25166 10.25166 0.001546 0.000646 0.000646 +In 10.25166 16.09842 10.25166 0.000646 0.001546 0.000646 +In 10.25166 10.25166 16.09842 0.000646 0.000646 0.001546 +In 16.09525 7.32179 7.32179 -0.002296 4.0e-5 4.0e-5 +In 13.17039 13.17039 4.39635 3.0e-6 3.0e-6 0.001027 +In 13.17039 4.39635 13.17039 3.0e-6 0.001027 3.0e-6 +In 7.32179 16.09525 7.32179 4.0e-5 -0.002296 4.0e-5 +In 7.32179 7.32179 16.09525 4.0e-5 4.0e-5 -0.002296 +In 4.39635 13.17039 13.17039 0.001027 3.0e-6 3.0e-6 +In 10.24512 7.31806 1.46232 0.002991 0.000174 0.000864 +In 7.31806 10.24512 1.46232 0.000174 0.002991 0.000864 +In 10.24512 1.46232 7.31806 0.002991 0.000864 0.000174 +In 7.31806 1.46232 10.24512 0.000174 0.000864 0.002991 +In 1.46232 10.24512 7.31806 0.000864 0.002991 0.000174 +In 1.46232 7.31806 10.24512 0.000864 0.000174 0.002991 +In 4.38386 4.38386 4.38386 0.00175 0.00175 0.00175 +In 16.09824 13.17148 7.31949 -0.002093 -0.000197 0.000401 +In 13.17148 16.09824 7.31949 -0.000197 -0.002093 0.000401 +In 16.09824 7.31949 13.17148 -0.002093 0.000401 -0.000197 +In 13.17148 7.31949 16.09824 -0.000197 0.000401 -0.002093 +In 7.31949 16.09824 13.17148 0.000401 -0.002093 -0.000197 +In 7.31949 13.17148 16.09824 0.000401 -0.000197 -0.002093 +In 16.09728 10.24758 4.39437 -0.004056 0.006849 0.003415 +In 16.09728 4.39437 10.24758 -0.004056 0.003415 0.006849 +In 10.24758 16.09728 4.39437 0.006849 -0.004056 0.003415 +In 10.24758 4.39437 16.09728 0.006849 0.003415 -0.004056 +In 4.39437 16.09728 10.24758 0.003415 -0.004056 0.006849 +In 4.39437 10.24758 16.09728 0.003415 0.006849 -0.004056 +In 13.17275 10.24761 1.46441 -0.001222 0.001212 3.4e-5 +In 10.24761 13.17275 1.46441 0.001212 -0.001222 3.4e-5 +In 13.17275 1.46441 10.24761 -0.001222 3.4e-5 0.001212 +In 10.24761 1.46441 13.17275 0.001212 3.4e-5 -0.001222 +In 1.46441 13.17275 10.24761 3.4e-5 -0.001222 0.001212 +In 1.46441 10.24761 13.17275 3.4e-5 0.001212 -0.001222 +In 7.31438 4.38492 1.45147 -0.000266 0.002209 0.002306 +In 7.31438 1.45147 4.38492 -0.000266 0.002306 0.002209 +In 4.38492 7.31438 1.45147 0.002209 -0.000266 0.002306 +In 4.38492 1.45147 7.31438 0.002209 0.002306 -0.000266 +In 1.45147 7.31438 4.38492 0.002306 -0.000266 0.002209 +In 1.45147 4.38492 7.31438 0.002306 0.002209 -0.000266 +In 16.11482 13.18441 13.18441 -0.005541 -0.005196 -0.005196 +In 13.18441 16.11482 13.18441 -0.005196 -0.005541 -0.005196 +In 13.18441 13.18441 16.11482 -0.005196 -0.005196 -0.005541 +In 16.09475 4.38967 4.38967 -0.000448 -0.00039 -0.00039 +In 4.38967 16.09475 4.38967 -0.00039 -0.000448 -0.00039 +In 4.38967 4.38967 16.09475 -0.00039 -0.00039 -0.000448 +In 13.17406 4.39257 1.46291 -7.9e-5 0.000833 1.8e-5 +In 13.17406 1.46291 4.39257 -7.9e-5 1.8e-5 0.000833 +In 4.39257 13.17406 1.46291 0.000833 -7.9e-5 1.8e-5 +In 1.46291 13.17406 4.39257 1.8e-5 -7.9e-5 0.000833 +In 4.39257 1.46291 13.17406 0.000833 1.8e-5 -7.9e-5 +In 1.46291 4.39257 13.17406 1.8e-5 0.000833 -7.9e-5 +In 16.1159 16.1159 10.25376 -0.006971 -0.006971 -0.005903 +In 16.1159 10.25376 16.1159 -0.006971 -0.005903 -0.006971 +In 10.25376 16.1159 16.1159 -0.005903 -0.006971 -0.006971 +In 16.09778 7.31701 1.45982 0.003294 -0.003716 -0.004528 +In 16.09778 1.45982 7.31701 0.003294 -0.004528 -0.003716 +In 7.31701 16.09778 1.45982 -0.003716 0.003294 -0.004528 +In 1.45982 16.09778 7.31701 -0.004528 0.003294 -0.003716 +In 7.31701 1.45982 16.09778 -0.003716 -0.004528 0.003294 +In 1.45982 7.31701 16.09778 -0.004528 -0.003716 0.003294 +In 10.25013 1.4557 1.4557 0.000685 -0.001434 -0.001434 +In 1.4557 10.25013 1.4557 -0.001434 0.000685 -0.001434 +In 1.4557 1.4557 10.25013 -0.001434 -0.001434 0.000685 +In 16.09845 16.09845 4.39319 -0.000909 -0.000909 0.000609 +In 16.09845 4.39319 16.09845 -0.000909 0.000609 -0.000909 +In 16.10249 13.17675 1.47218 -0.001695 -0.001409 -0.001101 +In 4.39319 16.09845 16.09845 0.000609 -0.000909 -0.000909 +In 13.17675 16.10249 1.47218 -0.001409 -0.001695 -0.001101 +In 16.10249 1.47218 13.17675 -0.001695 -0.001101 -0.001409 +In 13.17675 1.47218 16.10249 -0.001409 -0.001101 -0.001695 +In 1.47218 16.10249 13.17675 -0.001101 -0.001695 -0.001409 +In 1.47218 13.17675 16.10249 -0.001101 -0.001409 -0.001695 +In 4.38907 1.46132 1.46132 -0.000141 -0.000429 -0.000429 +In 1.46132 4.38907 1.46132 -0.000429 -0.000141 -0.000429 +In 1.46132 1.46132 4.38907 -0.000429 -0.000429 -0.000141 +In 16.10473 16.10473 16.10473 -0.001001 -0.001001 -0.001001 +In 16.09907 1.46577 1.46577 -0.000807 -0.000143 -0.000143 +In 1.46577 16.09907 1.46577 -0.000143 -0.000807 -0.000143 +In 1.46577 1.46577 16.09907 -0.000143 -0.000143 -0.000807 +P 11.7691 11.7691 8.81033 0.006541 0.006541 -0.016589 +P 11.7691 8.81033 11.7691 0.006541 -0.016589 0.006541 +P 8.81033 11.7691 11.7691 -0.016589 0.006541 0.006541 +P 11.72505 8.78102 5.84274 0.019977 0.019297 -0.027924 +P 11.72505 5.84274 8.78102 0.019977 -0.027924 0.019297 +P 8.78102 11.72505 5.84274 0.019297 0.019977 -0.027924 +P 8.78102 5.84274 11.72505 0.019297 -0.027924 0.019977 +P 5.84274 11.72505 8.78102 -0.027924 0.019977 0.019297 +P 5.84274 8.78102 11.72505 -0.027924 0.019297 0.019977 +P 8.75461 5.78584 5.78584 0.019852 0.01397 0.01397 +P 5.78584 8.75461 5.78584 0.01397 0.019852 0.01397 +P 5.78584 5.78584 8.75461 0.01397 0.01397 0.019852 +P 14.63541 8.78761 8.78761 0.008458 -0.00747 -0.00747 +P 8.78761 14.63541 8.78761 -0.00747 0.008458 -0.00747 +P 8.78761 8.78761 14.63541 -0.00747 -0.00747 0.008458 +P 8.78006 8.78006 2.9264 0.002867 0.002867 8.5e-5 +P 8.78006 2.9264 8.78006 0.002867 8.5e-5 0.002867 +P 2.9264 8.78006 8.78006 8.5e-5 0.002867 0.002867 +P 14.65273 11.72362 11.72362 0.007021 0.000427 0.000427 +P 11.72362 14.65273 11.72362 0.000427 0.007021 0.000427 +P 11.72362 11.72362 14.65273 0.000427 0.000427 0.007021 +P 14.63061 11.70593 5.86098 0.005717 -0.006706 -0.007752 +P 11.70593 14.63061 5.86098 -0.006706 0.005717 -0.007752 +P 14.63061 5.86098 11.70593 0.005717 -0.007752 -0.006706 +P 11.70593 5.86098 14.63061 -0.006706 -0.007752 0.005717 +P 5.86098 14.63061 11.70593 -0.007752 0.005717 -0.006706 +P 5.86098 11.70593 14.63061 -0.007752 -0.006706 0.005717 +P 14.63536 5.85577 5.85577 -0.007163 0.001006 0.001006 +P 11.70808 11.70808 2.92944 -0.003866 -0.003866 0.003489 +P 11.70808 2.92944 11.70808 -0.003866 0.003489 -0.003866 +P 5.85577 14.63536 5.85577 0.001006 -0.007163 0.001006 +P 5.85577 5.85577 14.63536 0.001006 0.001006 -0.007163 +P 2.92944 11.70808 11.70808 0.003489 -0.003866 -0.003866 +P 11.70995 5.85497 2.92637 0.003296 0.00258 0.004864 +P 11.70995 2.92637 5.85497 0.003296 0.004864 0.00258 +P 5.85497 11.70995 2.92637 0.00258 0.003296 0.004864 +P 2.92637 11.70995 5.85497 0.004864 0.003296 0.00258 +P 5.85497 2.92637 11.70995 0.00258 0.004864 0.003296 +P 2.92637 5.85497 11.70995 0.004864 0.00258 0.003296 +P 5.84184 5.84184 2.90968 0.001005 0.001005 -0.00203 +P 5.84184 2.90968 5.84184 0.001005 -0.00203 0.001005 +P 2.90968 5.84184 5.84184 -0.00203 0.001005 0.001005 +P 14.66505 14.66505 8.77969 0.007968 0.007968 -0.000758 +P 14.66505 8.77969 14.66505 0.007968 -0.000758 0.007968 +P 8.77969 14.66505 14.66505 -0.000758 0.007968 0.007968 +P 14.64401 8.78636 2.91975 0.005236 0.001556 -0.004201 +P 14.64401 2.91975 8.78636 0.005236 -0.004201 0.001556 +P 8.78636 14.64401 2.91975 0.001556 0.005236 -0.004201 +P 8.78636 2.91975 14.64401 0.001556 -0.004201 0.005236 +P 2.91975 14.64401 8.78636 -0.004201 0.005236 0.001556 +P 2.91975 8.78636 14.64401 -0.004201 0.001556 0.005236 +P 8.76955 2.90266 2.90266 0.001958 -0.003927 -0.003927 +P 2.90266 8.76955 2.90266 -0.003927 0.001958 -0.003927 +P 2.90266 2.90266 8.76955 -0.003927 -0.003927 0.001958 +P 0.00105 11.70976 8.78339 0.004813 -0.000501 -0.001358 +P 0.00105 8.78339 11.70976 0.004813 -0.001358 -0.000501 +P 11.70976 0.00105 8.78339 -0.000501 0.004813 -0.001358 +P 8.78339 0.00105 11.70976 -0.001358 0.004813 -0.000501 +P 11.70976 8.78339 0.00105 -0.000501 -0.001358 0.004813 +P 8.78339 11.70976 0.00105 -0.001358 -0.000501 0.004813 +P 17.56006 8.78147 5.85511 -0.000295 -0.001332 -0.000486 +P 17.56006 5.85511 8.78147 -0.000295 -0.000486 -0.001332 +P 8.78147 17.56006 5.85511 -0.001332 -0.000295 -0.000486 +P 5.85511 17.56006 8.78147 -0.000486 -0.000295 -0.001332 +P 8.78147 5.85511 17.56006 -0.001332 -0.000486 -0.000295 +P 5.85511 8.78147 17.56006 -0.000486 -0.001332 -0.000295 +P 14.64275 14.64275 14.64275 0.002727 0.002727 0.002727 +P 14.63484 14.63484 2.93384 0.001437 0.001437 -0.001121 +P 14.63484 2.93384 14.63484 0.001437 -0.001121 0.001437 +P 2.93384 14.63484 14.63484 -0.001121 0.001437 0.001437 +P 14.63248 2.92745 2.92745 0.001037 0.00091 0.00091 +P 2.92745 14.63248 2.92745 0.00091 0.001037 0.00091 +P 2.92745 2.92745 14.63248 0.00091 0.00091 0.001037 +P 2.92177 2.92177 2.92177 -0.000531 -0.000531 -0.000531 +P 0.00962 14.64268 11.71316 0.002656 0.001237 -0.000369 +P 0.00962 11.71316 14.64268 0.002656 -0.000369 0.001237 +P 14.64268 0.00962 11.71316 0.001237 0.002656 -0.000369 +P 14.64268 11.71316 0.00962 0.001237 -0.000369 0.002656 +P 11.71316 0.00962 14.64268 -0.000369 0.002656 0.001237 +P 11.71316 14.64268 0.00962 -0.000369 0.001237 0.002656 +P 17.56019 14.63382 5.85465 0.003565 0.002524 -0.000311 +P 14.63382 17.56019 5.85465 0.002524 0.003565 -0.000311 +P 17.56019 5.85465 14.63382 0.003565 -0.000311 0.002524 +P 14.63382 5.85465 17.56019 0.002524 -0.000311 0.003565 +P 0.00189 11.70942 2.93104 0.000672 -0.001739 -0.001208 +P 5.85465 17.56019 14.63382 -0.000311 0.003565 0.002524 +P 5.85465 14.63382 17.56019 -0.000311 0.002524 0.003565 +P 11.70942 0.00189 2.93104 -0.001739 0.000672 -0.001208 +P 0.00189 2.93104 11.70942 0.000672 -0.001208 -0.001739 +P 11.70942 2.93104 0.00189 -0.001739 -0.001208 0.000672 +P 17.5546 5.84951 2.92213 -0.001327 0.001553 -0.000194 +P 2.93104 0.00189 11.70942 -0.001208 0.000672 -0.001739 +P 17.5546 2.92213 5.84951 -0.001327 -0.000194 0.001553 +P 2.93104 11.70942 0.00189 -0.001208 -0.001739 0.000672 +P 5.84951 17.5546 2.92213 0.001553 -0.001327 -0.000194 +P 2.92213 17.5546 5.84951 -0.000194 -0.001327 0.001553 +P 5.84951 2.92213 17.5546 0.001553 -0.000194 -0.001327 +P 2.92213 5.84951 17.5546 -0.000194 0.001553 -0.001327 +P 0.0039 0.0039 8.77785 -5.5e-5 -5.5e-5 0.00244 +P 0.0039 8.77785 0.0039 -5.5e-5 0.00244 -5.5e-5 +P 8.77785 0.0039 0.0039 0.00244 -5.5e-5 -5.5e-5 +P 0.00381 0.00381 14.63614 0.000758 0.000758 0.001161 +P 0.00381 14.63614 0.00381 0.000758 0.001161 0.000758 +P 14.63614 0.00381 0.00381 0.001161 0.000758 0.000758 +P 17.56 17.56 2.92703 0.00101 0.00101 0.000617 +P 17.56 2.92703 17.56 0.00101 0.000617 0.00101 +P 2.92703 17.56 17.56 0.000617 0.00101 0.00101 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95188012 stress="-7.14675 0.34071 0.34071 0.34071 -7.14675 0.34071 0.34071 0.34071 -7.14675" pbc="T T T" +In 8.81175 8.81175 8.81175 -0.01738 -0.01738 -0.01738 +In 10.35095 10.35095 10.35095 -0.001902 -0.001902 -0.001902 +In 10.28981 7.19606 7.19606 0.011823 0.014095 0.014095 +In 7.19606 10.28981 7.19606 0.014095 0.011823 0.014095 +In 7.19606 7.19606 10.28981 0.014095 0.014095 0.011823 +In 13.16339 10.25129 7.33725 0.008661 -0.000741 -0.006075 +In 13.16339 7.33725 10.25129 0.008661 -0.006075 -0.000741 +In 10.25129 13.16339 7.33725 -0.000741 0.008661 -0.006075 +In 10.25129 7.33725 13.16339 -0.000741 -0.006075 0.008661 +In 7.33725 13.16339 10.25129 -0.006075 0.008661 -0.000741 +In 7.33725 10.25129 13.16339 -0.006075 -0.000741 0.008661 +In 10.24212 10.24212 4.39343 0.00013 0.00013 -0.009251 +In 10.24212 4.39343 10.24212 0.00013 -0.009251 0.00013 +In 4.39343 10.24212 10.24212 -0.009251 0.00013 0.00013 +In 7.30676 7.30676 4.36572 0.002891 0.002891 0.004612 +In 7.30676 4.36572 7.30676 0.002891 0.004612 0.002891 +In 4.36572 7.30676 7.30676 0.004612 0.002891 0.002891 +In 13.2219 13.2219 10.26422 -0.001754 -0.001754 -0.005878 +In 13.2219 10.26422 13.2219 -0.001754 -0.005878 -0.001754 +In 10.26422 13.2219 13.2219 -0.005878 -0.001754 -0.001754 +In 13.18623 7.32068 4.37901 0.016056 -0.008369 -0.017451 +In 13.18623 4.37901 7.32068 0.016056 -0.017451 -0.008369 +In 7.32068 13.18623 4.37901 -0.008369 0.016056 -0.017451 +In 4.37901 13.18623 7.32068 -0.017451 0.016056 -0.008369 +In 7.32068 4.37901 13.18623 -0.008369 -0.017451 0.016056 +In 4.37901 7.32068 13.18623 -0.017451 -0.008369 0.016056 +In 10.25084 4.34804 4.34804 0.000528 -0.001106 -0.001106 +In 4.34804 10.25084 4.34804 -0.001106 0.000528 -0.001106 +In 4.34804 4.34804 10.25084 -0.001106 -0.001106 0.000528 +In 16.0986 10.25166 10.25166 0.002449 -0.00128 -0.00128 +In 10.25166 16.0986 10.25166 -0.00128 0.002449 -0.00128 +In 10.25166 10.25166 16.0986 -0.00128 -0.00128 0.002449 +In 16.09508 7.32175 7.32175 0.001696 -0.002681 -0.002681 +In 13.17039 13.17039 4.39637 -0.000699 -0.000699 -0.000127 +In 13.17039 4.39637 13.17039 -0.000699 -0.000127 -0.000699 +In 7.32175 16.09508 7.32175 -0.002681 0.001696 -0.002681 +In 7.32175 7.32175 16.09508 -0.002681 -0.002681 0.001696 +In 4.39637 13.17039 13.17039 -0.000127 -0.000699 -0.000699 +In 10.24533 7.31805 1.4624 0.00091 -0.000982 0.001247 +In 7.31805 10.24533 1.4624 -0.000982 0.00091 0.001247 +In 10.24533 1.4624 7.31805 0.00091 0.001247 -0.000982 +In 7.31805 1.4624 10.24533 -0.000982 0.001247 0.00091 +In 1.4624 10.24533 7.31805 0.001247 0.00091 -0.000982 +In 1.4624 7.31805 10.24533 0.001247 -0.000982 0.00091 +In 4.38396 4.38396 4.38396 0.001198 0.001198 0.001198 +In 16.09816 13.17146 7.3195 0.000158 -0.001009 -0.00184 +In 13.17146 16.09816 7.3195 -0.001009 0.000158 -0.00184 +In 16.09816 7.3195 13.17146 0.000158 -0.00184 -0.001009 +In 13.17146 7.3195 16.09816 -0.001009 -0.00184 0.000158 +In 7.3195 16.09816 13.17146 -0.00184 0.000158 -0.001009 +In 7.3195 13.17146 16.09816 -0.00184 -0.001009 0.000158 +In 16.09698 10.24798 4.39454 0.001413 0.001564 -0.000394 +In 16.09698 4.39454 10.24798 0.001413 -0.000394 0.001564 +In 10.24798 16.09698 4.39454 0.001564 0.001413 -0.000394 +In 10.24798 4.39454 16.09698 0.001564 -0.000394 0.001413 +In 4.39454 16.09698 10.24798 -0.000394 0.001413 0.001564 +In 4.39454 10.24798 16.09698 -0.000394 0.001564 0.001413 +In 13.17272 10.24766 1.46446 -0.00174 0.002087 0.000944 +In 10.24766 13.17272 1.46446 0.002087 -0.00174 0.000944 +In 13.17272 1.46446 10.24766 -0.00174 0.000944 0.002087 +In 10.24766 1.46446 13.17272 0.002087 0.000944 -0.00174 +In 1.46446 13.17272 10.24766 0.000944 -0.00174 0.002087 +In 1.46446 10.24766 13.17272 0.000944 0.002087 -0.00174 +In 7.31437 4.38505 1.45162 0.000625 0.000411 0.000227 +In 7.31437 1.45162 4.38505 0.000625 0.000227 0.000411 +In 4.38505 7.31437 1.45162 0.000411 0.000625 0.000227 +In 4.38505 1.45162 7.31437 0.000411 0.000227 0.000625 +In 1.45162 7.31437 4.38505 0.000227 0.000625 0.000411 +In 1.45162 4.38505 7.31437 0.000227 0.000411 0.000625 +In 16.11447 13.18411 13.18411 -0.000656 -0.001436 -0.001436 +In 13.18411 16.11447 13.18411 -0.001436 -0.000656 -0.001436 +In 13.18411 13.18411 16.11447 -0.001436 -0.001436 -0.000656 +In 16.09472 4.38966 4.38966 -0.000488 0.001121 0.001121 +In 4.38966 16.09472 4.38966 0.001121 -0.000488 0.001121 +In 4.38966 4.38966 16.09472 0.001121 0.001121 -0.000488 +In 13.17405 4.39263 1.46293 -0.000904 1.1e-5 0.000215 +In 13.17405 1.46293 4.39263 -0.000904 0.000215 1.1e-5 +In 4.39263 13.17405 1.46293 1.1e-5 -0.000904 0.000215 +In 1.46293 13.17405 4.39263 0.000215 -0.000904 1.1e-5 +In 4.39263 1.46293 13.17405 1.1e-5 0.000215 -0.000904 +In 1.46293 4.39263 13.17405 0.000215 1.1e-5 -0.000904 +In 16.11542 16.11542 10.25337 -0.001232 -0.001232 -0.000205 +In 16.11542 10.25337 16.11542 -0.001232 -0.000205 -0.001232 +In 10.25337 16.11542 16.11542 -0.000205 -0.001232 -0.001232 +In 16.09801 7.31682 1.45954 0.003826 -0.000847 -0.003589 +In 16.09801 1.45954 7.31682 0.003826 -0.003589 -0.000847 +In 7.31682 16.09801 1.45954 -0.000847 0.003826 -0.003589 +In 1.45954 16.09801 7.31682 -0.003589 0.003826 -0.000847 +In 7.31682 1.45954 16.09801 -0.000847 -0.003589 0.003826 +In 1.45954 7.31682 16.09801 -0.003589 -0.000847 0.003826 +In 10.25015 1.45559 1.45559 0.001382 -0.002272 -0.002272 +In 1.45559 10.25015 1.45559 -0.002272 0.001382 -0.002272 +In 1.45559 1.45559 10.25015 -0.002272 -0.002272 0.001382 +In 16.0984 16.0984 4.39322 0.000213 0.000213 0.00033 +In 16.0984 4.39322 16.0984 0.000213 0.00033 0.000213 +In 16.10238 13.17667 1.47209 0.0003 -0.000552 -0.000522 +In 4.39322 16.0984 16.0984 0.00033 0.000213 0.000213 +In 13.17667 16.10238 1.47209 -0.000552 0.0003 -0.000522 +In 16.10238 1.47209 13.17667 0.0003 -0.000522 -0.000552 +In 13.17667 1.47209 16.10238 -0.000552 -0.000522 0.0003 +In 1.47209 16.10238 13.17667 -0.000522 0.0003 -0.000552 +In 1.47209 13.17667 16.10238 -0.000522 -0.000552 0.0003 +In 4.38906 1.4613 1.4613 0.000731 -9.5e-5 -9.5e-5 +In 1.4613 4.38906 1.4613 -9.5e-5 0.000731 -9.5e-5 +In 1.4613 1.4613 4.38906 -9.5e-5 -9.5e-5 0.000731 +In 16.10468 16.10468 16.10468 0.000597 0.000597 0.000597 +In 16.09903 1.46577 1.46577 0.000197 0.000292 0.000292 +In 1.46577 16.09903 1.46577 0.000292 0.000197 0.000292 +In 1.46577 1.46577 16.09903 0.000292 0.000292 0.000197 +P 11.76989 11.76989 8.80853 -0.002905 -0.002905 -0.007847 +P 11.76989 8.80853 11.76989 -0.002905 -0.007847 -0.002905 +P 8.80853 11.76989 11.76989 -0.007847 -0.002905 -0.002905 +P 11.72682 8.7823 5.84036 0.013906 0.001097 -0.018104 +P 11.72682 5.84036 8.7823 0.013906 -0.018104 0.001097 +P 8.7823 11.72682 5.84036 0.001097 0.013906 -0.018104 +P 8.7823 5.84036 11.72682 0.001097 -0.018104 0.013906 +P 5.84036 11.72682 8.7823 -0.018104 0.013906 0.001097 +P 5.84036 8.7823 11.72682 -0.018104 0.001097 0.013906 +P 8.7558 5.78656 5.78656 0.011928 0.006858 0.006858 +P 5.78656 8.7558 5.78656 0.006858 0.011928 0.006858 +P 5.78656 5.78656 8.7558 0.006858 0.006858 0.011928 +P 14.63592 8.78713 8.78713 0.005721 -0.0023 -0.0023 +P 8.78713 14.63592 8.78713 -0.0023 0.005721 -0.0023 +P 8.78713 8.78713 14.63592 -0.0023 -0.0023 0.005721 +P 8.78029 8.78029 2.92646 0.000331 0.000331 -0.004416 +P 8.78029 2.92646 8.78029 0.000331 -0.004416 0.000331 +P 2.92646 8.78029 8.78029 -0.004416 0.000331 0.000331 +P 14.65318 11.72357 11.72357 -0.001363 -0.001691 -0.001691 +P 11.72357 14.65318 11.72357 -0.001691 -0.001363 -0.001691 +P 11.72357 11.72357 14.65318 -0.001691 -0.001691 -0.001363 +P 14.63092 11.70551 5.8605 0.004688 0.001893 -0.003267 +P 11.70551 14.63092 5.8605 0.001893 0.004688 -0.003267 +P 14.63092 5.8605 11.70551 0.004688 -0.003267 0.001893 +P 11.70551 5.8605 14.63092 0.001893 -0.003267 0.004688 +P 5.8605 14.63092 11.70551 -0.003267 0.004688 0.001893 +P 5.8605 11.70551 14.63092 -0.003267 0.001893 0.004688 +P 14.63481 5.85582 5.85582 0.00184 -0.000957 -0.000957 +P 11.70779 11.70779 2.92971 9.3e-5 9.3e-5 -0.001195 +P 11.70779 2.92971 11.70779 9.3e-5 -0.001195 9.3e-5 +P 5.85582 14.63481 5.85582 -0.000957 0.00184 -0.000957 +P 5.85582 5.85582 14.63481 -0.000957 -0.000957 0.00184 +P 2.92971 11.70779 11.70779 -0.001195 9.3e-5 9.3e-5 +P 11.71022 5.85518 2.92672 0.000523 -0.00218 -0.001272 +P 11.71022 2.92672 5.85518 0.000523 -0.001272 -0.00218 +P 5.85518 11.71022 2.92672 -0.00218 0.000523 -0.001272 +P 2.92672 11.71022 5.85518 -0.001272 0.000523 -0.00218 +P 5.85518 2.92672 11.71022 -0.00218 -0.001272 0.000523 +P 2.92672 5.85518 11.71022 -0.001272 -0.00218 0.000523 +P 5.84194 5.84194 2.90961 0.001408 0.001408 0.001572 +P 5.84194 2.90961 5.84194 0.001408 0.001572 0.001408 +P 2.90961 5.84194 5.84194 0.001572 0.001408 0.001408 +P 14.66549 14.66549 8.77961 0.00093 0.00093 -0.002797 +P 14.66549 8.77961 14.66549 0.00093 -0.002797 0.00093 +P 8.77961 14.66549 14.66549 -0.002797 0.00093 0.00093 +P 14.64439 8.78641 2.91941 0.009168 0.003514 -0.007303 +P 14.64439 2.91941 8.78641 0.009168 -0.007303 0.003514 +P 8.78641 14.64439 2.91941 0.003514 0.009168 -0.007303 +P 8.78641 2.91941 14.64439 0.003514 -0.007303 0.009168 +P 2.91941 14.64439 8.78641 -0.007303 0.009168 0.003514 +P 2.91941 8.78641 14.64439 -0.007303 0.003514 0.009168 +P 8.76971 2.90241 2.90241 7.8e-5 -0.002096 -0.002096 +P 2.90241 8.76971 2.90241 -0.002096 7.8e-5 -0.002096 +P 2.90241 2.90241 8.76971 -0.002096 -0.002096 7.8e-5 +P 0.00137 11.70973 8.78332 0.00155 0.000765 -0.000947 +P 0.00137 8.78332 11.70973 0.00155 -0.000947 0.000765 +P 11.70973 0.00137 8.78332 0.000765 0.00155 -0.000947 +P 8.78332 0.00137 11.70973 -0.000947 0.00155 0.000765 +P 11.70973 8.78332 0.00137 0.000765 -0.000947 0.00155 +P 8.78332 11.70973 0.00137 -0.000947 0.000765 0.00155 +P 17.56003 8.7814 5.85511 -0.000425 0.000499 -0.000765 +P 17.56003 5.85511 8.7814 -0.000425 -0.000765 0.000499 +P 8.7814 17.56003 5.85511 0.000499 -0.000425 -0.000765 +P 5.85511 17.56003 8.7814 -0.000765 -0.000425 0.000499 +P 8.7814 5.85511 17.56003 0.000499 -0.000765 -0.000425 +P 5.85511 8.7814 17.56003 -0.000765 0.000499 -0.000425 +P 14.64292 14.64292 14.64292 -0.000261 -0.000261 -0.000261 +P 14.63493 14.63493 2.93376 0.00019 0.00019 -0.000324 +P 14.63493 2.93376 14.63493 0.00019 -0.000324 0.00019 +P 2.93376 14.63493 14.63493 -0.000324 0.00019 0.00019 +P 14.63255 2.92752 2.92752 -0.000178 0.000298 0.000298 +P 2.92752 14.63255 2.92752 0.000298 -0.000178 0.000298 +P 2.92752 2.92752 14.63255 0.000298 0.000298 -0.000178 +P 2.92173 2.92173 2.92173 0.000594 0.000594 0.000594 +P 0.00977 14.6427 11.71315 -0.000941 0.000253 -0.00126 +P 0.00977 11.71315 14.6427 -0.000941 -0.00126 0.000253 +P 14.6427 0.00977 11.71315 0.000253 -0.000941 -0.00126 +P 14.6427 11.71315 0.00977 0.000253 -0.00126 -0.000941 +P 11.71315 0.00977 14.6427 -0.00126 -0.000941 0.000253 +P 11.71315 14.6427 0.00977 -0.00126 0.000253 -0.000941 +P 17.56044 14.63398 5.85463 0.000457 0.000438 -0.000398 +P 14.63398 17.56044 5.85463 0.000438 0.000457 -0.000398 +P 17.56044 5.85463 14.63398 0.000457 -0.000398 0.000438 +P 14.63398 5.85463 17.56044 0.000438 -0.000398 0.000457 +P 0.00191 11.70932 2.93098 0.000314 -0.000474 -0.000475 +P 5.85463 17.56044 14.63398 -0.000398 0.000457 0.000438 +P 5.85463 14.63398 17.56044 -0.000398 0.000438 0.000457 +P 11.70932 0.00191 2.93098 -0.000474 0.000314 -0.000475 +P 0.00191 2.93098 11.70932 0.000314 -0.000475 -0.000474 +P 11.70932 2.93098 0.00191 -0.000474 -0.000475 0.000314 +P 17.55451 5.84961 2.92213 0.000721 0.000632 0.000835 +P 2.93098 0.00191 11.70932 -0.000475 0.000314 -0.000474 +P 17.55451 2.92213 5.84961 0.000721 0.000835 0.000632 +P 2.93098 11.70932 0.00191 -0.000475 -0.000474 0.000314 +P 5.84961 17.55451 2.92213 0.000632 0.000721 0.000835 +P 2.92213 17.55451 5.84961 0.000835 0.000721 0.000632 +P 5.84961 2.92213 17.55451 0.000632 0.000835 0.000721 +P 2.92213 5.84961 17.55451 0.000835 0.000632 0.000721 +P 0.00386 0.00386 8.778 -0.000949 -0.000949 0.001853 +P 0.00386 8.778 0.00386 -0.000949 0.001853 -0.000949 +P 8.778 0.00386 0.00386 0.001853 -0.000949 -0.000949 +P 0.00386 0.00386 14.63622 9.2e-5 9.2e-5 -0.000209 +P 0.00386 14.63622 0.00386 9.2e-5 -0.000209 9.2e-5 +P 14.63622 0.00386 0.00386 -0.000209 9.2e-5 9.2e-5 +P 17.56008 17.56008 2.92707 -3.4e-5 -3.4e-5 0.000276 +P 17.56008 2.92707 17.56008 -3.4e-5 0.000276 -3.4e-5 +P 2.92707 17.56008 17.56008 0.000276 -3.4e-5 -3.4e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95249887 stress="-7.1473 0.37077 0.37077 0.37077 -7.1473 0.37077 0.37077 0.37077 -7.1473" pbc="T T T" +In 8.81096 8.81096 8.81096 -0.016197 -0.016197 -0.016197 +In 10.35072 10.35072 10.35072 0.001741 0.001741 0.001741 +In 10.2915 7.19586 7.19586 0.030262 0.021449 0.021449 +In 7.19586 10.2915 7.19586 0.021449 0.030262 0.021449 +In 7.19586 7.19586 10.2915 0.021449 0.021449 0.030262 +In 13.16437 10.25072 7.33647 0.005204 0.001177 -0.004817 +In 13.16437 7.33647 10.25072 0.005204 -0.004817 0.001177 +In 10.25072 13.16437 7.33647 0.001177 0.005204 -0.004817 +In 10.25072 7.33647 13.16437 0.001177 -0.004817 0.005204 +In 7.33647 13.16437 10.25072 -0.004817 0.005204 0.001177 +In 7.33647 10.25072 13.16437 -0.004817 0.001177 0.005204 +In 10.24192 10.24192 4.39269 0.002263 0.002263 -0.006998 +In 10.24192 4.39269 10.24192 0.002263 -0.006998 0.002263 +In 4.39269 10.24192 10.24192 -0.006998 0.002263 0.002263 +In 7.30713 7.30713 4.36551 0.00197 0.00197 0.011918 +In 7.30713 4.36551 7.30713 0.00197 0.011918 0.00197 +In 4.36551 7.30713 7.30713 0.011918 0.00197 0.00197 +In 13.22158 13.22158 10.26363 0.001885 0.001885 -0.002674 +In 13.22158 10.26363 13.22158 0.001885 -0.002674 0.001885 +In 10.26363 13.22158 13.22158 -0.002674 0.001885 0.001885 +In 13.18816 7.3196 4.37693 0.006694 0.000686 -0.006848 +In 13.18816 4.37693 7.3196 0.006694 -0.006848 0.000686 +In 7.3196 13.18816 4.37693 0.000686 0.006694 -0.006848 +In 4.37693 13.18816 7.3196 -0.006848 0.006694 0.000686 +In 7.3196 4.37693 13.18816 0.000686 -0.006848 0.006694 +In 4.37693 7.3196 13.18816 -0.006848 0.000686 0.006694 +In 10.25102 4.34765 4.34765 -0.001839 0.003431 0.003431 +In 4.34765 10.25102 4.34765 0.003431 -0.001839 0.003431 +In 4.34765 4.34765 10.25102 0.003431 0.003431 -0.001839 +In 16.09881 10.25166 10.25166 0.003827 -0.003419 -0.003419 +In 10.25166 16.09881 10.25166 -0.003419 0.003827 -0.003419 +In 10.25166 10.25166 16.09881 -0.003419 -0.003419 0.003827 +In 16.09489 7.32171 7.32171 0.006209 -0.006073 -0.006073 +In 13.1704 13.1704 4.39639 -0.001534 -0.001534 -0.001497 +In 13.1704 4.39639 13.1704 -0.001534 -0.001497 -0.001534 +In 7.32171 16.09489 7.32171 -0.006073 0.006209 -0.006073 +In 7.32171 7.32171 16.09489 -0.006073 -0.006073 0.006209 +In 4.39639 13.1704 13.1704 -0.001497 -0.001534 -0.001534 +In 10.24556 7.31804 1.46249 -0.001527 -0.002282 0.001628 +In 7.31804 10.24556 1.46249 -0.002282 -0.001527 0.001628 +In 10.24556 1.46249 7.31804 -0.001527 0.001628 -0.002282 +In 7.31804 1.46249 10.24556 -0.002282 0.001628 -0.001527 +In 1.46249 10.24556 7.31804 0.001628 -0.001527 -0.002282 +In 1.46249 7.31804 10.24556 0.001628 -0.002282 -0.001527 +In 4.38407 4.38407 4.38407 0.000494 0.000494 0.000494 +In 16.09808 13.17144 7.3195 0.002518 -0.001885 -0.004283 +In 13.17144 16.09808 7.3195 -0.001885 0.002518 -0.004283 +In 16.09808 7.3195 13.17144 0.002518 -0.004283 -0.001885 +In 13.17144 7.3195 16.09808 -0.001885 -0.004283 0.002518 +In 7.3195 16.09808 13.17144 -0.004283 0.002518 -0.001885 +In 7.3195 13.17144 16.09808 -0.004283 -0.001885 0.002518 +In 16.09664 10.24843 4.39474 0.007975 -0.00458 -0.004657 +In 16.09664 4.39474 10.24843 0.007975 -0.004657 -0.00458 +In 10.24843 16.09664 4.39474 -0.00458 0.007975 -0.004657 +In 10.24843 4.39474 16.09664 -0.00458 -0.004657 0.007975 +In 4.39474 16.09664 10.24843 -0.004657 0.007975 -0.00458 +In 4.39474 10.24843 16.09664 -0.004657 -0.00458 0.007975 +In 13.17268 10.24771 1.46453 -0.002421 0.003208 0.001867 +In 10.24771 13.17268 1.46453 0.003208 -0.002421 0.001867 +In 13.17268 1.46453 10.24771 -0.002421 0.001867 0.003208 +In 10.24771 1.46453 13.17268 0.003208 0.001867 -0.002421 +In 1.46453 13.17268 10.24771 0.001867 -0.002421 0.003208 +In 1.46453 10.24771 13.17268 0.001867 0.003208 -0.002421 +In 7.31435 4.38519 1.45179 0.001593 -0.001431 -0.001963 +In 7.31435 1.45179 4.38519 0.001593 -0.001963 -0.001431 +In 4.38519 7.31435 1.45179 -0.001431 0.001593 -0.001963 +In 4.38519 1.45179 7.31435 -0.001431 -0.001963 0.001593 +In 1.45179 7.31435 4.38519 -0.001963 0.001593 -0.001431 +In 1.45179 4.38519 7.31435 -0.001963 -0.001431 0.001593 +In 16.11407 13.18377 13.18377 0.004965 0.002857 0.002857 +In 13.18377 16.11407 13.18377 0.002857 0.004965 0.002857 +In 13.18377 13.18377 16.11407 0.002857 0.002857 0.004965 +In 16.09469 4.38965 4.38965 -0.000451 0.00285 0.00285 +In 4.38965 16.09469 4.38965 0.00285 -0.000451 0.00285 +In 4.38965 4.38965 16.09469 0.00285 0.00285 -0.000451 +In 13.17404 4.39269 1.46295 -0.001848 -0.000966 0.000336 +In 13.17404 1.46295 4.39269 -0.001848 0.000336 -0.000966 +In 4.39269 13.17404 1.46295 -0.000966 -0.001848 0.000336 +In 1.46295 13.17404 4.39269 0.000336 -0.001848 -0.000966 +In 4.39269 1.46295 13.17404 -0.000966 0.000336 -0.001848 +In 1.46295 4.39269 13.17404 0.000336 -0.000966 -0.001848 +In 16.11489 16.11489 10.25292 0.005462 0.005462 0.006504 +In 16.11489 10.25292 16.11489 0.005462 0.006504 0.005462 +In 10.25292 16.11489 16.11489 0.006504 0.005462 0.005462 +In 16.09827 7.31661 1.45922 0.004596 0.002293 -0.002726 +In 16.09827 1.45922 7.31661 0.004596 -0.002726 0.002293 +In 7.31661 16.09827 1.45922 0.002293 0.004596 -0.002726 +In 1.45922 16.09827 7.31661 -0.002726 0.004596 0.002293 +In 7.31661 1.45922 16.09827 0.002293 -0.002726 0.004596 +In 1.45922 7.31661 16.09827 -0.002726 0.002293 0.004596 +In 10.25016 1.45546 1.45546 0.002287 -0.003193 -0.003193 +In 1.45546 10.25016 1.45546 -0.003193 0.002287 -0.003193 +In 1.45546 1.45546 10.25016 -0.003193 -0.003193 0.002287 +In 16.09834 16.09834 4.39326 0.001468 0.001468 -5.0e-6 +In 16.09834 4.39326 16.09834 0.001468 -5.0e-6 0.001468 +In 16.10226 13.17657 1.472 0.002528 0.000395 0.000106 +In 4.39326 16.09834 16.09834 -5.0e-6 0.001468 0.001468 +In 13.17657 16.10226 1.472 0.000395 0.002528 0.000106 +In 16.10226 1.472 13.17657 0.002528 0.000106 0.000395 +In 13.17657 1.472 16.10226 0.000395 0.000106 0.002528 +In 1.472 16.10226 13.17657 0.000106 0.002528 0.000395 +In 1.472 13.17657 16.10226 0.000106 0.000395 0.002528 +In 4.38906 1.46127 1.46127 0.001737 0.000277 0.000277 +In 1.46127 4.38906 1.46127 0.000277 0.001737 0.000277 +In 1.46127 1.46127 4.38906 0.000277 0.000277 0.001737 +In 16.10462 16.10462 16.10462 0.002412 0.002412 0.002412 +In 16.09898 1.46576 1.46576 0.001257 0.000752 0.000752 +In 1.46576 16.09898 1.46576 0.000752 0.001257 0.000752 +In 1.46576 1.46576 16.09898 0.000752 0.000752 0.001257 +P 11.77078 11.77078 8.80648 -0.013513 -0.013513 0.002043 +P 11.77078 8.80648 11.77078 -0.013513 0.002043 -0.013513 +P 8.80648 11.77078 11.77078 0.002043 -0.013513 -0.013513 +P 11.72882 8.78375 5.83767 0.007042 -0.019396 -0.006991 +P 11.72882 5.83767 8.78375 0.007042 -0.006991 -0.019396 +P 8.78375 11.72882 5.83767 -0.019396 0.007042 -0.006991 +P 8.78375 5.83767 11.72882 -0.019396 -0.006991 0.007042 +P 5.83767 11.72882 8.78375 -0.006991 0.007042 -0.019396 +P 5.83767 8.78375 11.72882 -0.006991 -0.019396 0.007042 +P 8.75716 5.78739 5.78739 0.002875 -0.001198 -0.001198 +P 5.78739 8.75716 5.78739 -0.001198 0.002875 -0.001198 +P 5.78739 5.78739 8.75716 -0.001198 -0.001198 0.002875 +P 14.6365 8.78659 8.78659 0.002631 0.003592 0.003592 +P 8.78659 14.6365 8.78659 0.003592 0.002631 0.003592 +P 8.78659 8.78659 14.6365 0.003592 0.003592 0.002631 +P 8.78056 8.78056 2.92652 -0.002561 -0.002561 -0.009561 +P 8.78056 2.92652 8.78056 -0.002561 -0.009561 -0.002561 +P 2.92652 8.78056 8.78056 -0.009561 -0.002561 -0.002561 +P 14.6537 11.72352 11.72352 -0.010865 -0.004108 -0.004108 +P 11.72352 14.6537 11.72352 -0.004108 -0.010865 -0.004108 +P 11.72352 11.72352 14.6537 -0.004108 -0.004108 -0.010865 +P 14.63128 11.70502 5.85995 0.003509 0.011708 0.001849 +P 11.70502 14.63128 5.85995 0.011708 0.003509 0.001849 +P 14.63128 5.85995 11.70502 0.003509 0.001849 0.011708 +P 11.70502 5.85995 14.63128 0.011708 0.001849 0.003509 +P 5.85995 14.63128 11.70502 0.001849 0.003509 0.011708 +P 5.85995 11.70502 14.63128 0.001849 0.011708 0.003509 +P 14.63419 5.85588 5.85588 0.012075 -0.003197 -0.003197 +P 11.70747 11.70747 2.93003 0.004589 0.004589 -0.006557 +P 11.70747 2.93003 11.70747 0.004589 -0.006557 0.004589 +P 5.85588 14.63419 5.85588 -0.003197 0.012075 -0.003197 +P 5.85588 5.85588 14.63419 -0.003197 -0.003197 0.012075 +P 2.93003 11.70747 11.70747 -0.006557 0.004589 0.004589 +P 11.71052 5.85542 2.92712 -0.002647 -0.007624 -0.008261 +P 11.71052 2.92712 5.85542 -0.002647 -0.008261 -0.007624 +P 5.85542 11.71052 2.92712 -0.007624 -0.002647 -0.008261 +P 2.92712 11.71052 5.85542 -0.008261 -0.002647 -0.007624 +P 5.85542 2.92712 11.71052 -0.007624 -0.008261 -0.002647 +P 2.92712 5.85542 11.71052 -0.008261 -0.007624 -0.002647 +P 5.84207 5.84207 2.90953 0.001864 0.001864 0.005638 +P 5.84207 2.90953 5.84207 0.001864 0.005638 0.001864 +P 2.90953 5.84207 5.84207 0.005638 0.001864 0.001864 +P 14.666 14.666 8.77952 -0.007087 -0.007087 -0.005164 +P 14.666 8.77952 14.666 -0.007087 -0.005164 -0.007087 +P 8.77952 14.666 14.666 -0.005164 -0.007087 -0.007087 +P 14.64482 8.78647 2.91903 0.013645 0.005757 -0.010858 +P 14.64482 2.91903 8.78647 0.013645 -0.010858 0.005757 +P 8.78647 14.64482 2.91903 0.005757 0.013645 -0.010858 +P 8.78647 2.91903 14.64482 0.005757 -0.010858 0.013645 +P 2.91903 14.64482 8.78647 -0.010858 0.013645 0.005757 +P 2.91903 8.78647 14.64482 -0.010858 0.005757 0.013645 +P 8.7699 2.90212 2.90212 -0.002059 -1.0e-5 -1.0e-5 +P 2.90212 8.7699 2.90212 -1.0e-5 -0.002059 -1.0e-5 +P 2.90212 2.90212 8.7699 -1.0e-5 -1.0e-5 -0.002059 +P 0.00175 11.70969 8.78324 -0.002164 0.002198 -0.000476 +P 0.00175 8.78324 11.70969 -0.002164 -0.000476 0.002198 +P 11.70969 0.00175 8.78324 0.002198 -0.002164 -0.000476 +P 8.78324 0.00175 11.70969 -0.000476 -0.002164 0.002198 +P 11.70969 8.78324 0.00175 0.002198 -0.000476 -0.002164 +P 8.78324 11.70969 0.00175 -0.000476 0.002198 -0.002164 +P 17.55999 8.78132 5.8551 -0.000567 0.002575 -0.001085 +P 17.55999 5.8551 8.78132 -0.000567 -0.001085 0.002575 +P 8.78132 17.55999 5.8551 0.002575 -0.000567 -0.001085 +P 5.8551 17.55999 8.78132 -0.001085 -0.000567 0.002575 +P 8.78132 5.8551 17.55999 0.002575 -0.001085 -0.000567 +P 5.8551 8.78132 17.55999 -0.001085 0.002575 -0.000567 +P 14.6431 14.6431 14.6431 -0.003658 -0.003658 -0.003658 +P 14.63503 14.63503 2.93366 -0.001227 -0.001227 0.000582 +P 14.63503 2.93366 14.63503 -0.001227 0.000582 -0.001227 +P 2.93366 14.63503 14.63503 0.000582 -0.001227 -0.001227 +P 14.63264 2.9276 2.9276 -0.00156 -0.000407 -0.000407 +P 2.9276 14.63264 2.9276 -0.000407 -0.00156 -0.000407 +P 2.9276 2.9276 14.63264 -0.000407 -0.000407 -0.00156 +P 2.9217 2.9217 2.9217 0.001864 0.001864 0.001864 +P 0.00995 14.64272 11.71313 -0.005025 -0.000864 -0.002285 +P 0.00995 11.71313 14.64272 -0.005025 -0.002285 -0.000864 +P 14.64272 0.00995 11.71313 -0.000864 -0.005025 -0.002285 +P 14.64272 11.71313 0.00995 -0.000864 -0.002285 -0.005025 +P 11.71313 0.00995 14.64272 -0.002285 -0.005025 -0.000864 +P 11.71313 14.64272 0.00995 -0.002285 -0.000864 -0.005025 +P 17.56072 14.63417 5.85461 -0.003082 -0.001918 -0.000506 +P 14.63417 17.56072 5.85461 -0.001918 -0.003082 -0.000506 +P 17.56072 5.85461 14.63417 -0.003082 -0.000506 -0.001918 +P 14.63417 5.85461 17.56072 -0.001918 -0.000506 -0.003082 +P 0.00194 11.70921 2.93091 -9.3e-5 0.000968 0.000345 +P 5.85461 17.56072 14.63417 -0.000506 -0.003082 -0.001918 +P 5.85461 14.63417 17.56072 -0.000506 -0.001918 -0.003082 +P 11.70921 0.00194 2.93091 0.000968 -9.3e-5 0.000345 +P 0.00194 2.93091 11.70921 -9.3e-5 0.000345 0.000968 +P 11.70921 2.93091 0.00194 0.000968 0.000345 -9.3e-5 +P 17.5544 5.84972 2.92212 0.003043 -0.000424 0.001981 +P 2.93091 0.00194 11.70921 0.000345 -9.3e-5 0.000968 +P 17.5544 2.92212 5.84972 0.003043 0.001981 -0.000424 +P 2.93091 11.70921 0.00194 0.000345 0.000968 -9.3e-5 +P 5.84972 17.5544 2.92212 -0.000424 0.003043 0.001981 +P 2.92212 17.5544 5.84972 0.001981 0.003043 -0.000424 +P 5.84972 2.92212 17.5544 -0.000424 0.001981 0.003043 +P 2.92212 5.84972 17.5544 0.001981 -0.000424 0.003043 +P 0.00381 0.00381 8.77818 -0.00198 -0.00198 0.001165 +P 0.00381 8.77818 0.00381 -0.00198 0.001165 -0.00198 +P 8.77818 0.00381 0.00381 0.001165 -0.00198 -0.00198 +P 0.00391 0.00391 14.63632 -0.000661 -0.000661 -0.001767 +P 0.00391 14.63632 0.00391 -0.000661 -0.001767 -0.000661 +P 14.63632 0.00391 0.00391 -0.001767 -0.000661 -0.000661 +P 17.56016 17.56016 2.92711 -0.001229 -0.001229 -0.000113 +P 17.56016 2.92711 17.56016 -0.001229 -0.000113 -0.001229 +P 2.92711 17.56016 17.56016 -0.000113 -0.001229 -0.001229 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95299642 stress="-7.13621 0.3316 0.3316 0.3316 -7.13621 0.3316 0.3316 0.3316 -7.13621" pbc="T T T" +In 8.80914 8.80914 8.80914 -0.012654 -0.012654 -0.012654 +In 10.3507 10.3507 10.3507 0.001209 0.001209 0.001209 +In 10.29502 7.19742 7.19742 0.02309 0.012992 0.012992 +In 7.19742 10.29502 7.19742 0.012992 0.02309 0.012992 +In 7.19742 7.19742 10.29502 0.012992 0.012992 0.02309 +In 13.16544 10.25042 7.33556 0.000227 -0.000654 -0.005701 +In 13.16544 7.33556 10.25042 0.000227 -0.005701 -0.000654 +In 10.25042 13.16544 7.33556 -0.000654 0.000227 -0.005701 +In 10.25042 7.33556 13.16544 -0.000654 -0.005701 0.000227 +In 7.33556 13.16544 10.25042 -0.005701 0.000227 -0.000654 +In 7.33556 10.25042 13.16544 -0.005701 -0.000654 0.000227 +In 10.24197 10.24197 4.39164 0.001161 0.001161 0.001794 +In 10.24197 4.39164 10.24197 0.001161 0.001794 0.001161 +In 4.39164 10.24197 10.24197 0.001794 0.001161 0.001161 +In 7.30754 7.30754 4.36632 0.001209 0.001209 0.011049 +In 7.30754 4.36632 7.30754 0.001209 0.011049 0.001209 +In 4.36632 7.30754 7.30754 0.011049 0.001209 0.001209 +In 13.22151 13.22151 10.26302 -0.000983 -0.000983 -0.000578 +In 13.22151 10.26302 13.22151 -0.000983 -0.000578 -0.000983 +In 10.26302 13.22151 13.22151 -0.000578 -0.000983 -0.000983 +In 13.19 7.31893 4.37498 0.00334 0.00288 -0.004529 +In 13.19 4.37498 7.31893 0.00334 -0.004529 0.00288 +In 7.31893 13.19 4.37498 0.00288 0.00334 -0.004529 +In 4.37498 13.19 7.31893 -0.004529 0.00334 0.00288 +In 7.31893 4.37498 13.19 0.00288 -0.004529 0.00334 +In 4.37498 7.31893 13.19 -0.004529 0.00288 0.00334 +In 10.25099 4.34766 4.34766 -0.002831 0.002801 0.002801 +In 4.34766 10.25099 4.34766 0.002801 -0.002831 0.002801 +In 4.34766 4.34766 10.25099 0.002801 0.002801 -0.002831 +In 16.09925 10.25139 10.25139 0.002458 -0.000684 -0.000684 +In 10.25139 16.09925 10.25139 -0.000684 0.002458 -0.000684 +In 10.25139 10.25139 16.09925 -0.000684 -0.000684 0.002458 +In 16.09525 7.3212 7.3212 0.00572 -0.00254 -0.00254 +In 13.17028 13.17028 4.39629 0.000395 0.000395 -0.001698 +In 13.17028 4.39629 13.17028 0.000395 -0.001698 0.000395 +In 7.3212 16.09525 7.3212 -0.00254 0.00572 -0.00254 +In 7.3212 7.3212 16.09525 -0.00254 -0.00254 0.00572 +In 4.39629 13.17028 13.17028 -0.001698 0.000395 0.000395 +In 10.2456 7.31785 1.46268 -0.000334 -0.001452 -0.001525 +In 7.31785 10.2456 1.46268 -0.001452 -0.000334 -0.001525 +In 10.2456 1.46268 7.31785 -0.000334 -0.001525 -0.001452 +In 7.31785 1.46268 10.2456 -0.001452 -0.001525 -0.000334 +In 1.46268 10.2456 7.31785 -0.001525 -0.000334 -0.001452 +In 1.46268 7.31785 10.2456 -0.001525 -0.001452 -0.000334 +In 4.38418 4.38418 4.38418 0.000487 0.000487 0.000487 +In 16.09823 13.17128 7.31917 0.003447 0.001048 -0.001186 +In 13.17128 16.09823 7.31917 0.001048 0.003447 -0.001186 +In 16.09823 7.31917 13.17128 0.003447 -0.001186 0.001048 +In 13.17128 7.31917 16.09823 0.001048 -0.001186 0.003447 +In 7.31917 16.09823 13.17128 -0.001186 0.003447 0.001048 +In 7.31917 13.17128 16.09823 -0.001186 0.001048 0.003447 +In 16.09705 10.24837 4.39451 0.006193 -0.002205 -0.002389 +In 16.09705 4.39451 10.24837 0.006193 -0.002389 -0.002205 +In 10.24837 16.09705 4.39451 -0.002205 0.006193 -0.002389 +In 10.24837 4.39451 16.09705 -0.002205 -0.002389 0.006193 +In 4.39451 16.09705 10.24837 -0.002389 0.006193 -0.002205 +In 4.39451 10.24837 16.09705 -0.002389 -0.002205 0.006193 +In 13.17246 10.248 1.46472 0.000733 0.000509 -0.001961 +In 10.248 13.17246 1.46472 0.000509 0.000733 -0.001961 +In 13.17246 1.46472 10.248 0.000733 -0.001961 0.000509 +In 10.248 1.46472 13.17246 0.000509 -0.001961 0.000733 +In 1.46472 13.17246 10.248 -0.001961 0.000733 0.000509 +In 1.46472 10.248 13.17246 -0.001961 0.000509 0.000733 +In 7.31447 4.38517 1.45174 0.00025 0.00071 0.000891 +In 7.31447 1.45174 4.38517 0.00025 0.000891 0.00071 +In 4.38517 7.31447 1.45174 0.00071 0.00025 0.000891 +In 4.38517 1.45174 7.31447 0.00071 0.000891 0.00025 +In 1.45174 7.31447 4.38517 0.000891 0.00025 0.00071 +In 1.45174 4.38517 7.31447 0.000891 0.00071 0.00025 +In 16.11419 13.18376 13.18376 0.000589 0.000754 0.000754 +In 13.18376 16.11419 13.18376 0.000754 0.000589 0.000754 +In 13.18376 13.18376 16.11419 0.000754 0.000754 0.000589 +In 16.09464 4.38987 4.38987 0.002344 -0.000731 -0.000731 +In 4.38987 16.09464 4.38987 -0.000731 0.002344 -0.000731 +In 4.38987 4.38987 16.09464 -0.000731 -0.000731 0.002344 +In 13.17389 4.39266 1.46299 0.000469 -0.002269 -0.001544 +In 13.17389 1.46299 4.39266 0.000469 -0.001544 -0.002269 +In 4.39266 13.17389 1.46299 -0.002269 0.000469 -0.001544 +In 1.46299 13.17389 4.39266 -0.001544 0.000469 -0.002269 +In 4.39266 1.46299 13.17389 -0.002269 -0.001544 0.000469 +In 1.46299 4.39266 13.17389 -0.001544 -0.002269 0.000469 +In 16.11496 16.11496 10.25313 0.001228 0.001228 0.002668 +In 16.11496 10.25313 16.11496 0.001228 0.002668 0.001228 +In 10.25313 16.11496 16.11496 0.002668 0.001228 0.001228 +In 16.09881 7.31665 1.45879 0.004252 -0.00118 -0.003068 +In 16.09881 1.45879 7.31665 0.004252 -0.003068 -0.00118 +In 7.31665 16.09881 1.45879 -0.00118 0.004252 -0.003068 +In 1.45879 16.09881 7.31665 -0.003068 0.004252 -0.00118 +In 7.31665 1.45879 16.09881 -0.00118 -0.003068 0.004252 +In 1.45879 7.31665 16.09881 -0.003068 -0.00118 0.004252 +In 10.25036 1.45513 1.45513 0.001252 -0.000535 -0.000535 +In 1.45513 10.25036 1.45513 -0.000535 0.001252 -0.000535 +In 1.45513 1.45513 10.25036 -0.000535 -0.000535 0.001252 +In 16.09841 16.09841 4.39328 7.7e-5 7.7e-5 -0.000482 +In 16.09841 4.39328 16.09841 7.7e-5 -0.000482 7.7e-5 +In 16.10237 13.17654 1.47194 -3.5e-5 -1.7e-5 -1.3e-5 +In 4.39328 16.09841 16.09841 -0.000482 7.7e-5 7.7e-5 +In 13.17654 16.10237 1.47194 -1.7e-5 -3.5e-5 -1.3e-5 +In 16.10237 1.47194 13.17654 -3.5e-5 -1.3e-5 -1.7e-5 +In 13.17654 1.47194 16.10237 -1.7e-5 -1.3e-5 -3.5e-5 +In 1.47194 16.10237 13.17654 -1.3e-5 -3.5e-5 -1.7e-5 +In 1.47194 13.17654 16.10237 -1.3e-5 -1.7e-5 -3.5e-5 +In 4.38919 1.46128 1.46128 0.000108 0.001072 0.001072 +In 1.46128 4.38919 1.46128 0.001072 0.000108 0.001072 +In 1.46128 1.46128 4.38919 0.001072 0.001072 0.000108 +In 16.10477 16.10477 16.10477 -0.000132 -0.000132 -0.000132 +In 16.09904 1.46582 1.46582 2.1e-5 0.000471 0.000471 +In 1.46582 16.09904 1.46582 0.000471 2.1e-5 0.000471 +In 1.46582 1.46582 16.09904 0.000471 0.000471 2.1e-5 +P 11.77032 11.77032 8.80526 -0.015287 -0.015287 0.001289 +P 11.77032 8.80526 11.77032 -0.015287 0.001289 -0.015287 +P 8.80526 11.77032 11.77032 0.001289 -0.015287 -0.015287 +P 11.73074 8.78321 5.8353 0.006259 -0.014101 -0.004179 +P 11.73074 5.8353 8.78321 0.006259 -0.004179 -0.014101 +P 8.78321 11.73074 5.8353 -0.014101 0.006259 -0.004179 +P 8.78321 5.8353 11.73074 -0.014101 -0.004179 0.006259 +P 5.8353 11.73074 8.78321 -0.004179 0.006259 -0.014101 +P 5.8353 8.78321 11.73074 -0.004179 -0.014101 0.006259 +P 8.75831 5.78785 5.78785 0.007271 0.007351 0.007351 +P 5.78785 8.75831 5.78785 0.007351 0.007271 0.007351 +P 5.78785 5.78785 8.75831 0.007351 0.007351 0.007271 +P 14.6371 8.7865 8.7865 0.001485 0.001052 0.001052 +P 8.7865 14.6371 8.7865 0.001052 0.001485 0.001052 +P 8.7865 8.7865 14.6371 0.001052 0.001052 0.001485 +P 8.78054 8.78054 2.92581 -0.003638 -0.003638 -0.005177 +P 8.78054 2.92581 8.78054 -0.003638 -0.005177 -0.003638 +P 2.92581 8.78054 8.78054 -0.005177 -0.003638 -0.003638 +P 14.65319 11.72316 11.72316 -0.006771 -0.003431 -0.003431 +P 11.72316 14.65319 11.72316 -0.003431 -0.006771 -0.003431 +P 11.72316 11.72316 14.65319 -0.003431 -0.003431 -0.006771 +P 14.6318 11.70562 5.85973 0.002919 0.007074 -0.001412 +P 11.70562 14.6318 5.85973 0.007074 0.002919 -0.001412 +P 14.6318 5.85973 11.70562 0.002919 -0.001412 0.007074 +P 11.70562 5.85973 14.6318 0.007074 -0.001412 0.002919 +P 5.85973 14.6318 11.70562 -0.001412 0.002919 0.007074 +P 5.85973 11.70562 14.6318 -0.001412 0.007074 0.002919 +P 14.63472 5.85567 5.85567 0.009164 -0.003332 -0.003332 +P 11.70762 11.70762 2.92972 0.005107 0.005107 -0.004435 +P 11.70762 2.92972 11.70762 0.005107 -0.004435 0.005107 +P 5.85567 14.63472 5.85567 -0.003332 0.009164 -0.003332 +P 5.85567 5.85567 14.63472 -0.003332 -0.003332 0.009164 +P 2.92972 11.70762 11.70762 -0.004435 0.005107 0.005107 +P 11.71051 5.85499 2.92674 -0.001758 -0.005858 -0.006423 +P 11.71051 2.92674 5.85499 -0.001758 -0.006423 -0.005858 +P 5.85499 11.71051 2.92674 -0.005858 -0.001758 -0.006423 +P 2.92674 11.71051 5.85499 -0.006423 -0.001758 -0.005858 +P 5.85499 2.92674 11.71051 -0.005858 -0.006423 -0.001758 +P 2.92674 5.85499 11.71051 -0.006423 -0.005858 -0.001758 +P 5.8423 5.8423 2.90992 0.003127 0.003127 0.003767 +P 5.8423 2.90992 5.8423 0.003127 0.003767 0.003127 +P 2.90992 5.8423 5.8423 0.003767 0.003127 0.003127 +P 14.66579 14.66579 8.77906 -0.004522 -0.004522 -0.003928 +P 14.66579 8.77906 14.66579 -0.004522 -0.003928 -0.004522 +P 8.77906 14.66579 14.66579 -0.003928 -0.004522 -0.004522 +P 14.64619 8.78696 2.91792 0.008334 0.004507 -0.008607 +P 14.64619 2.91792 8.78696 0.008334 -0.008607 0.004507 +P 8.78696 14.64619 2.91792 0.004507 0.008334 -0.008607 +P 8.78696 2.91792 14.64619 0.004507 -0.008607 0.008334 +P 2.91792 14.64619 8.78696 -0.008607 0.008334 0.004507 +P 2.91792 8.78696 14.64619 -0.008607 0.004507 0.008334 +P 8.76986 2.90192 2.90192 0.000466 6.9e-5 6.9e-5 +P 2.90192 8.76986 2.90192 6.9e-5 0.000466 6.9e-5 +P 2.90192 2.90192 8.76986 6.9e-5 6.9e-5 0.000466 +P 0.00183 11.70984 8.78315 -0.00058 0.001499 -0.000758 +P 0.00183 8.78315 11.70984 -0.00058 -0.000758 0.001499 +P 11.70984 0.00183 8.78315 0.001499 -0.00058 -0.000758 +P 8.78315 0.00183 11.70984 -0.000758 -0.00058 0.001499 +P 11.70984 8.78315 0.00183 0.001499 -0.000758 -0.00058 +P 8.78315 11.70984 0.00183 -0.000758 0.001499 -0.00058 +P 17.55993 8.78147 5.85501 0.000991 0.00151 -0.00068 +P 17.55993 5.85501 8.78147 0.000991 -0.00068 0.00151 +P 8.78147 17.55993 5.85501 0.00151 0.000991 -0.00068 +P 5.85501 17.55993 8.78147 -0.00068 0.000991 0.00151 +P 8.78147 5.85501 17.55993 0.00151 -0.00068 0.000991 +P 5.85501 8.78147 17.55993 -0.00068 0.00151 0.000991 +P 14.64294 14.64294 14.64294 -0.00166 -0.00166 -0.00166 +P 14.635 14.635 2.93364 -0.001005 -0.001005 -0.000222 +P 14.635 2.93364 14.635 -0.001005 -0.000222 -0.001005 +P 2.93364 14.635 14.635 -0.000222 -0.001005 -0.001005 +P 14.63258 2.92762 2.92762 -0.000435 0.000213 0.000213 +P 2.92762 14.63258 2.92762 0.000213 -0.000435 0.000213 +P 2.92762 2.92762 14.63258 0.000213 0.000213 -0.000435 +P 2.92182 2.92182 2.92182 0.000927 0.000927 0.000927 +P 0.00967 14.64267 11.71293 -0.002054 -0.001041 -0.000153 +P 0.00967 11.71293 14.64267 -0.002054 -0.000153 -0.001041 +P 14.64267 0.00967 11.71293 -0.001041 -0.002054 -0.000153 +P 14.64267 11.71293 0.00967 -0.001041 -0.000153 -0.002054 +P 11.71293 0.00967 14.64267 -0.000153 -0.002054 -0.001041 +P 11.71293 14.64267 0.00967 -0.000153 -0.001041 -0.002054 +P 17.56067 14.63415 5.85456 -0.001016 -0.000613 -0.000644 +P 14.63415 17.56067 5.85456 -0.000613 -0.001016 -0.000644 +P 17.56067 5.85456 14.63415 -0.001016 -0.000644 -0.000613 +P 14.63415 5.85456 17.56067 -0.000613 -0.000644 -0.001016 +P 0.00195 11.70922 2.93089 0.000459 0.002232 -0.001046 +P 5.85456 17.56067 14.63415 -0.000644 -0.001016 -0.000613 +P 5.85456 14.63415 17.56067 -0.000644 -0.000613 -0.001016 +P 11.70922 0.00195 2.93089 0.002232 0.000459 -0.001046 +P 0.00195 2.93089 11.70922 0.000459 -0.001046 0.002232 +P 11.70922 2.93089 0.00195 0.002232 -0.001046 0.000459 +P 17.55457 5.84977 2.92227 0.001529 -0.000748 0.000452 +P 2.93089 0.00195 11.70922 -0.001046 0.000459 0.002232 +P 17.55457 2.92227 5.84977 0.001529 0.000452 -0.000748 +P 2.93089 11.70922 0.00195 -0.001046 0.002232 0.000459 +P 5.84977 17.55457 2.92227 -0.000748 0.001529 0.000452 +P 2.92227 17.55457 5.84977 0.000452 0.001529 -0.000748 +P 5.84977 2.92227 17.55457 -0.000748 0.000452 0.001529 +P 2.92227 5.84977 17.55457 0.000452 -0.000748 0.001529 +P 0.00363 0.00363 8.77839 -0.001524 -0.001524 0.000888 +P 0.00363 8.77839 0.00363 -0.001524 0.000888 -0.001524 +P 8.77839 0.00363 0.00363 0.000888 -0.001524 -0.001524 +P 0.00389 0.00389 14.63625 0.000153 0.000153 -0.000542 +P 0.00389 14.63625 0.00389 0.000153 -0.000542 0.000153 +P 14.63625 0.00389 0.00389 -0.000542 0.000153 0.000153 +P 17.56011 17.56011 2.92713 -0.000257 -0.000257 2.4e-5 +P 17.56011 2.92713 17.56011 -0.000257 2.4e-5 -0.000257 +P 2.92713 17.56011 17.56011 2.4e-5 -0.000257 -0.000257 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.9624029 stress="-7.56117 2.09705 0.0 2.09705 -7.56117 0.0 0.0 0.0 -6.49061" pbc="T T T" +In 8.78064 8.78064 8.93868 -0.0 -0.0 -0.547019 +In 10.32711 10.32711 10.30479 0.39416 0.39416 0.415889 +In 10.21432 7.34695 7.06001 0.084774 -0.084774 -0.036641 +In 7.34695 10.21432 7.06001 -0.084774 0.084774 -0.036641 +In 7.23416 7.23416 10.30479 -0.39416 -0.39416 0.415889 +In 13.17799 10.27595 7.34102 0.000538 -0.016555 -0.018532 +In 13.13646 7.35862 10.25156 -0.007573 -0.028287 -0.013037 +In 10.27595 13.17799 7.34102 -0.016555 0.000538 -0.018532 +In 10.23622 7.32506 13.16724 0.005784 -0.005784 0.00164 +In 7.35862 13.13646 10.25156 -0.028287 -0.007573 -0.013037 +In 7.32506 10.23622 13.16724 -0.005784 0.005784 0.00164 +In 10.27219 10.27219 4.328 -0.006639 -0.006639 0.004129 +In 10.20266 4.42481 10.25156 0.028287 0.007573 -0.013037 +In 4.42481 10.20266 10.25156 0.007573 0.028287 -0.013037 +In 7.28909 7.28909 4.328 0.006639 0.006639 0.004129 +In 7.28532 4.38329 7.34102 0.016555 -0.000538 -0.018532 +In 4.38329 7.28532 7.34102 -0.000538 0.016555 -0.018532 +In 13.22479 13.22479 10.26018 0.012554 0.012554 0.040598 +In 13.2124 10.25989 13.22154 0.005609 0.015985 0.007973 +In 10.25989 13.2124 13.22154 0.015985 0.005609 0.007973 +In 13.20499 7.31886 4.3511 -0.007344 0.005281 0.00619 +In 13.11432 4.44696 7.33078 -0.020078 0.020078 0.038681 +In 7.31886 13.20499 4.3511 0.005281 -0.007344 0.00619 +In 4.44696 13.11432 7.33078 0.020078 -0.020078 0.038681 +In 7.30138 4.34887 13.22154 -0.015985 -0.005609 0.007973 +In 4.34887 7.30138 13.22154 -0.005609 -0.015985 0.007973 +In 10.24242 4.35628 4.3511 -0.005281 0.007344 0.00619 +In 4.35628 10.24242 4.3511 0.007344 -0.005281 0.00619 +In 4.33648 4.33648 10.26018 -0.012554 -0.012554 0.040598 +In 16.09783 10.25152 10.25313 -0.000378 -0.001932 -0.006235 +In 10.25152 16.09783 10.25313 -0.001932 -0.000378 -0.006235 +In 10.24903 10.24903 16.09627 0.001401 0.001401 0.004267 +In 16.09411 7.32562 7.32633 -0.002102 -0.004359 -0.005185 +In 13.18087 13.18087 4.39081 -0.003348 -0.003348 -0.002373 +In 13.16163 4.39964 13.16779 0.00313 -0.00313 -0.004038 +In 7.32562 16.09411 7.32633 -0.004359 -0.002102 -0.005185 +In 7.31224 7.31224 16.09627 -0.001401 -0.001401 0.004267 +In 4.39964 13.16163 13.16779 -0.00313 0.00313 -0.004038 +In 10.24431 7.31697 1.45356 -0.000588 0.000588 0.006772 +In 7.31697 10.24431 1.45356 0.000588 -0.000588 0.006772 +In 10.23566 1.46716 7.32633 0.004359 0.002102 -0.005185 +In 7.30976 1.46344 10.25313 0.001932 0.000378 -0.006235 +In 1.46716 10.23566 7.32633 0.002102 0.004359 -0.005185 +In 1.46344 7.30976 10.25313 0.000378 0.001932 -0.006235 +In 4.38041 4.38041 4.39081 0.003348 0.003348 -0.002373 +In 16.10521 13.17558 7.32132 0.002014 -0.005621 -0.001967 +In 13.17558 16.10521 7.32132 -0.005621 0.002014 -0.001967 +In 16.08675 7.31948 13.16373 -0.001427 -0.007365 -0.003414 +In 13.1726 7.31602 16.09798 -0.001337 0.000658 0.000834 +In 7.31948 16.08675 13.16373 -0.007365 -0.001427 -0.003414 +In 7.31602 13.1726 16.09798 0.000658 -0.001337 0.000834 +In 16.10558 10.25092 4.39526 -0.000809 -0.005149 -0.004745 +In 16.08554 4.39872 10.24544 -0.002983 -0.006012 -0.001757 +In 10.25092 16.10558 4.39526 -0.005149 -0.000809 -0.004745 +In 10.24526 4.38867 16.09798 -0.000658 0.001337 0.000834 +In 4.39872 16.08554 10.24544 -0.006012 -0.002983 -0.001757 +In 4.38867 10.24526 16.09798 0.001337 -0.000658 0.000834 +In 13.18843 10.25199 1.44103 0.001151 -0.001222 0.002059 +In 10.25199 13.18843 1.44103 -0.001222 0.001151 0.002059 +In 13.16255 1.47573 10.24544 0.006012 0.002983 -0.001757 +In 10.2418 1.47452 13.16373 0.007365 0.001427 -0.003414 +In 1.47573 13.16255 10.24544 0.002983 0.006012 -0.001757 +In 1.47452 10.2418 13.16373 0.001427 0.007365 -0.003414 +In 7.30929 4.37285 1.44103 0.001222 -0.001151 0.002059 +In 7.31035 1.45569 4.39526 0.005149 0.000809 -0.004745 +In 4.37285 7.30929 1.44103 -0.001151 0.001222 0.002059 +In 4.38569 1.45607 7.32132 0.005621 -0.002014 -0.001967 +In 1.45569 7.31035 4.39526 0.000809 0.005149 -0.004745 +In 1.45607 4.38569 7.32132 -0.002014 0.005621 -0.001967 +In 16.1153 13.17984 13.17646 -0.002855 0.005914 0.00361 +In 13.17984 16.1153 13.17646 0.005914 -0.002855 0.00361 +In 13.18898 13.18898 16.10918 0.000623 0.000623 -3.7e-5 +In 16.08603 4.38917 4.40348 -0.005175 0.009991 0.002413 +In 4.38917 16.08603 4.40348 0.009991 -0.005175 0.002413 +In 4.3723 4.3723 16.10918 -0.000623 -0.000623 -3.7e-5 +In 13.17168 4.38959 1.4629 -0.005847 0.005847 0.008544 +In 13.17211 1.47524 4.40348 -0.009991 0.005175 0.002413 +In 4.38959 13.17168 1.4629 0.005847 -0.005847 0.008544 +In 1.47524 13.17211 4.40348 0.005175 -0.009991 0.002413 +In 4.38144 1.44597 13.17646 -0.005914 0.002855 0.00361 +In 1.44597 4.38144 13.17646 0.002855 -0.005914 0.00361 +In 16.11579 16.11579 10.24925 0.002743 0.002743 0.022055 +In 16.12341 10.25219 16.1044 0.000545 0.005508 0.001173 +In 10.25219 16.12341 16.1044 0.005508 0.000545 0.001173 +In 16.10294 7.31307 1.46024 -0.002091 0.000631 0.002154 +In 16.08173 1.47954 7.32362 -0.004331 0.004331 0.016753 +In 7.31307 16.10294 1.46024 0.000631 -0.002091 0.002154 +In 1.47954 16.08173 7.32362 0.004331 -0.004331 0.016753 +In 7.30909 1.43787 16.1044 -0.005508 -0.000545 0.001173 +In 1.43787 7.30909 16.1044 -0.000545 -0.005508 0.001173 +In 10.2482 1.45834 1.46024 -0.000631 0.002091 0.002154 +In 1.45834 10.2482 1.46024 0.002091 -0.000631 0.002154 +In 1.44549 1.44549 10.24925 -0.002743 -0.002743 0.022055 +In 16.10398 16.10398 4.39945 -0.000524 -0.000524 0.00468 +In 16.08952 4.3888 16.09946 0.002213 -0.001446 0.003178 +In 16.11048 13.1786 1.47437 0.001386 -0.002231 -0.000143 +In 4.3888 16.08952 16.09946 -0.001446 0.002213 0.003178 +In 13.1786 16.11048 1.47437 -0.002231 0.001386 -0.000143 +In 16.09357 1.4677 13.17542 0.003177 -0.003177 0.00456 +In 13.17247 1.47175 16.09946 0.001446 -0.002213 0.003178 +In 1.4677 16.09357 13.17542 -0.003177 0.003177 0.00456 +In 1.47175 13.17247 16.09946 -0.002213 0.001446 0.003178 +In 4.38268 1.4508 1.47437 0.002231 -0.001386 -0.000143 +In 1.4508 4.38268 1.47437 -0.001386 0.002231 -0.000143 +In 1.4573 1.4573 4.39945 0.000524 0.000524 0.00468 +In 16.10278 16.10278 16.10355 -0.000201 -0.000201 0.003006 +In 16.09574 1.46554 1.46939 -0.002228 0.002228 0.004354 +In 1.46554 16.09574 1.46939 0.002228 -0.002228 0.004354 +In 1.4585 1.4585 16.10355 0.000201 0.000201 0.003006 +P 11.77705 11.77705 8.81414 -0.040064 -0.040064 -0.023434 +P 11.74979 8.81699 11.77864 -0.025042 0.004979 -0.022312 +P 8.81699 11.74979 11.77864 0.004979 -0.025042 -0.022312 +P 11.76775 8.83624 5.78206 0.011597 -0.002787 -0.010112 +P 11.59534 5.96594 8.76514 0.033122 -0.033122 -0.032978 +P 8.83624 11.76775 5.78206 -0.002787 0.011597 -0.010112 +P 8.74428 5.81148 11.77864 -0.004979 0.025042 -0.022312 +P 5.96594 11.59534 8.76514 -0.033122 0.033122 -0.032978 +P 5.81148 8.74428 11.77864 0.025042 -0.004979 -0.022312 +P 8.72504 5.79353 5.78206 0.002787 -0.011597 -0.010112 +P 5.79353 8.72504 5.78206 -0.011597 0.002787 -0.010112 +P 5.78422 5.78422 8.81414 0.040064 0.040064 -0.023434 +P 14.63117 8.78965 8.78693 0.002028 0.008124 0.005632 +P 8.78965 14.63117 8.78693 0.008124 0.002028 0.005632 +P 8.78064 8.78064 14.64483 -0.0 -0.0 -0.002079 +P 8.78064 8.78064 2.91808 -0.0 -0.0 -0.001125 +P 8.77162 2.9301 8.78693 -0.008124 -0.002028 0.005632 +P 2.9301 8.77162 8.78693 -0.002028 -0.008124 0.005632 +P 14.64878 11.72031 11.72361 -0.006624 -0.001277 -0.00468 +P 11.72031 14.64878 11.72361 -0.001277 -0.006624 -0.00468 +P 11.72472 11.72472 14.65906 -0.001624 -0.001624 -0.002754 +P 14.64227 11.71583 5.85347 0.000426 0.008243 0.00393 +P 11.71583 14.64227 5.85347 0.008243 0.000426 0.00393 +P 14.61135 5.86629 11.69213 -0.000625 0.010618 0.004731 +P 11.70269 5.85858 14.63602 -0.00137 0.00137 -0.000382 +P 5.86629 14.61135 11.69213 0.010618 -0.000625 0.004731 +P 5.85858 11.70269 14.63602 0.00137 -0.00137 -0.000382 +P 14.62142 5.86579 5.8644 0.006581 -0.002014 -0.005722 +P 11.73625 11.73625 2.88743 0.002298 0.002298 0.002151 +P 11.69499 2.94993 11.69213 -0.010618 0.000625 0.004731 +P 5.86579 14.62142 5.8644 -0.002014 0.006581 -0.005722 +P 5.83656 5.83656 14.65906 0.001624 0.001624 -0.002754 +P 2.94993 11.69499 11.69213 0.000625 -0.010618 0.004731 +P 11.70567 5.85561 2.92434 0.00276 -0.00276 -0.00349 +P 11.69548 2.93985 5.8644 0.002014 -0.006581 -0.005722 +P 5.85561 11.70567 2.92434 -0.00276 0.00276 -0.00349 +P 2.93985 11.69548 5.8644 -0.006581 0.002014 -0.005722 +P 5.84097 2.9125 11.72361 0.001277 0.006624 -0.00468 +P 2.9125 5.84097 11.72361 0.006624 0.001277 -0.00468 +P 5.82502 5.82502 2.88743 -0.002298 -0.002298 0.002151 +P 5.84544 2.919 5.85347 -0.008243 -0.000426 0.00393 +P 2.919 5.84544 5.85347 -0.000426 -0.008243 0.00393 +P 14.66866 14.66866 8.77807 -0.012215 -0.012215 -0.011028 +P 14.66328 8.77942 14.66484 -0.005953 -0.001843 -0.005405 +P 8.77942 14.66328 14.66484 -0.001843 -0.005953 -0.005405 +P 14.65626 8.79697 2.90738 0.002829 -3.8e-5 -0.001059 +P 14.60079 2.96049 8.77639 0.009088 -0.009088 -0.010543 +P 8.79697 14.65626 2.90738 -3.8e-5 0.002829 -0.001059 +P 8.78186 2.89799 14.66484 0.001843 0.005953 -0.005405 +P 2.96049 14.60079 8.77639 -0.009088 0.009088 -0.010543 +P 2.89799 8.78186 14.66484 0.005953 0.001843 -0.005405 +P 8.7643 2.90502 2.90738 3.8e-5 -0.002829 -0.001059 +P 2.90502 8.7643 2.90738 -0.002829 3.8e-5 -0.001059 +P 2.89262 2.89262 8.77807 0.012215 0.012215 -0.011028 +P 0.00384 11.70652 8.78284 -0.001843 -0.000767 0.002687 +P 0.0 8.78064 11.7084 -0.0 -0.0 0.002014 +P 11.70652 0.00384 8.78284 -0.000767 -0.001843 0.002687 +P 8.78064 0.0 11.7084 -0.0 -0.0 0.002014 +P 11.71195 8.78301 17.55967 0.000187 0.002015 -0.001865 +P 8.78301 11.71195 17.55967 0.002015 0.000187 -0.001865 +P 0.0 8.78064 5.85833 -0.0 -0.0 0.002531 +P 17.55743 5.85476 8.78284 0.001843 0.000767 0.002687 +P 8.78064 0.0 5.85833 -0.0 -0.0 0.002531 +P 5.85476 17.55743 8.78284 0.000767 0.001843 0.002687 +P 8.77827 5.84933 17.55967 -0.002015 -0.000187 -0.001865 +P 5.84933 8.77827 17.55967 -0.000187 -0.002015 -0.001865 +P 14.64561 14.64561 14.63362 -0.00094 -0.00094 -0.003849 +P 14.6446 14.6446 2.93162 0.000485 0.000485 -0.000806 +P 14.62757 2.93371 14.63077 -0.001501 0.001501 -0.002556 +P 2.93371 14.62757 14.63077 0.001501 -0.001501 -0.002556 +P 14.63043 2.93085 2.93292 0.003328 -0.003328 -0.002919 +P 2.93085 14.63043 2.93292 -0.003328 0.003328 -0.002919 +P 2.91566 2.91566 14.63362 0.00094 0.00094 -0.003849 +P 2.91667 2.91667 2.93162 -0.000485 -0.000485 -0.000806 +P 0.01288 14.63668 11.7038 -0.001567 -0.002639 -0.006781 +P 0.01759 11.71151 14.63065 -0.001009 -0.004544 -0.000534 +P 14.63668 0.01288 11.7038 -0.002639 -0.001567 -0.006781 +P 14.65905 11.72084 17.55854 -0.002658 -0.000608 -0.001666 +P 11.71151 0.01759 14.63065 -0.004544 -0.001009 -0.000534 +P 11.72084 14.65905 17.55854 -0.000608 -0.002658 -0.001666 +P 0.00815 14.63472 5.8581 -0.004662 0.004172 -0.003231 +P 14.63472 0.00815 5.8581 0.004172 -0.004662 -0.003231 +P 17.54368 5.84976 14.63065 0.001009 0.004544 -0.000534 +P 14.63258 5.85326 0.0039 0.002523 -0.000109 -0.001043 +P 0.01191 11.71238 2.93655 -0.001364 0.003116 -0.000901 +P 5.84976 17.54368 14.63065 0.004544 0.001009 -0.000534 +P 5.85326 14.63258 0.0039 -0.000109 0.002523 -0.001043 +P 11.71238 0.01191 2.93655 0.003116 -0.001364 -0.000901 +P 17.5484 2.92459 11.7038 0.001567 0.002639 -0.006781 +P 11.70802 2.92869 0.0039 0.000109 -0.002523 -0.001043 +P 17.54937 5.8489 2.93655 0.001364 -0.003116 -0.000901 +P 2.92459 17.5484 11.7038 0.002639 0.001567 -0.006781 +P 17.55312 2.92655 5.8581 0.004662 -0.004172 -0.003231 +P 2.92869 11.70802 0.0039 -0.002523 0.000109 -0.001043 +P 5.8489 17.54937 2.93655 -0.003116 0.001364 -0.000901 +P 2.92655 17.55312 5.8581 -0.004172 0.004662 -0.003231 +P 5.84043 2.90223 17.55854 0.000608 0.002658 -0.001666 +P 2.90223 5.84043 17.55854 0.002658 0.000608 -0.001666 +P 0.0 0.0 8.77015 -0.0 -0.0 -0.016916 +P 0.0 8.78064 0.00988 -0.0 -0.0 -0.003479 +P 8.78064 0.0 0.00988 -0.0 -0.0 -0.003479 +P 0.0 0.0 14.63367 -0.0 -0.0 -0.004459 +P 0.00689 14.6361 0.00196 0.00015 0.000489 -0.003452 +P 14.6361 0.00689 0.00196 0.000489 0.00015 -0.003452 +P 0.0 0.0 2.92934 -0.0 -0.0 -0.002179 +P 17.55438 2.92518 0.00196 -0.00015 -0.000489 -0.003452 +P 2.92518 17.55438 0.00196 -0.000489 -0.00015 -0.003452 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99046135 stress="-7.63895 1.71279 0.0 1.71279 -7.63895 0.0 0.0 0.0 -6.51377" pbc="T T T" +In 8.78064 8.78064 8.91229 0.0 -0.0 -0.125373 +In 10.34613 10.34613 10.32485 0.103546 0.103546 0.184566 +In 10.21841 7.34286 7.05824 0.086649 -0.086649 -0.028193 +In 7.34286 10.21841 7.05824 -0.086649 0.086649 -0.028193 +In 7.21515 7.21515 10.32485 -0.103546 -0.103546 0.184566 +In 13.17801 10.27515 7.34013 0.006266 -0.023971 -0.019229 +In 13.1361 7.35725 10.25093 -0.006291 -0.022352 -0.022933 +In 10.27515 13.17801 7.34013 -0.023971 0.006266 -0.019229 +In 10.2365 7.32478 13.16732 -0.003713 0.003713 0.00676 +In 7.35725 13.1361 10.25093 -0.022352 -0.006291 -0.022933 +In 7.32478 10.2365 13.16732 0.003713 -0.003713 0.00676 +In 10.27187 10.27187 4.3282 -0.004605 -0.004605 0.005827 +In 10.20402 4.42518 10.25093 0.022352 0.006291 -0.022933 +In 4.42518 10.20402 10.25093 0.006291 0.022352 -0.022933 +In 7.28941 7.28941 4.3282 0.004605 0.004605 0.005827 +In 7.28612 4.38326 7.34013 0.023971 -0.006266 -0.019229 +In 4.38326 7.28612 7.34013 -0.006266 0.023971 -0.019229 +In 13.2254 13.2254 10.26214 0.006274 0.006274 0.018261 +In 13.21267 10.26066 13.22192 0.005761 0.004114 0.008706 +In 10.26066 13.21267 13.22192 0.004114 0.005761 0.008706 +In 13.20464 7.31911 4.35139 -0.001259 0.007657 0.003184 +In 13.11335 4.44793 7.33265 -0.00922 0.00922 0.031043 +In 7.31911 13.20464 4.35139 0.007657 -0.001259 0.003184 +In 4.44793 13.11335 7.33265 0.00922 -0.00922 0.031043 +In 7.30061 4.3486 13.22192 -0.004114 -0.005761 0.008706 +In 4.3486 7.30061 13.22192 -0.005761 -0.004114 0.008706 +In 10.24216 4.35664 4.35139 -0.007657 0.001259 0.003184 +In 4.35664 10.24216 4.35139 0.001259 -0.007657 0.003184 +In 4.33588 4.33588 10.26214 -0.006274 -0.006274 0.018261 +In 16.09782 10.25142 10.25283 0.002308 -0.001966 -0.004417 +In 10.25142 16.09782 10.25283 -0.001966 0.002308 -0.004417 +In 10.2491 10.2491 16.09648 3.0e-5 3.0e-5 0.004114 +In 16.09401 7.32541 7.32608 -0.002814 -0.003291 -0.004649 +In 13.18071 13.18071 4.3907 -0.000839 -0.000839 -0.003506 +In 13.16178 4.39949 13.16759 0.002537 -0.002537 -0.00359 +In 7.32541 16.09401 7.32608 -0.003291 -0.002814 -0.004649 +In 7.31218 7.31218 16.09648 -3.0e-5 -3.0e-5 0.004114 +In 4.39949 13.16178 13.16759 -0.002537 0.002537 -0.00359 +In 10.24428 7.31699 1.45388 0.00033 -0.00033 0.004191 +In 7.31699 10.24428 1.45388 -0.00033 0.00033 0.004191 +In 10.23587 1.46726 7.32608 0.003291 0.002814 -0.004649 +In 7.30985 1.46346 10.25283 0.001966 -0.002308 -0.004417 +In 1.46726 10.23587 7.32608 0.002814 0.003291 -0.004649 +In 1.46346 7.30985 10.25283 -0.002308 0.001966 -0.004417 +In 4.38057 4.38057 4.3907 0.000839 0.000839 -0.003506 +In 16.10531 13.17531 7.32123 0.004763 -0.002124 -0.002141 +In 13.17531 16.10531 7.32123 -0.002124 0.004763 -0.002141 +In 16.08669 7.31912 13.16356 -0.000184 -0.002965 -0.000978 +In 13.17254 7.31605 16.09802 0.000434 0.00174 0.0017 +In 7.31912 16.08669 13.16356 -0.002965 -0.000184 -0.000978 +In 7.31605 13.17254 16.09802 0.00174 0.000434 0.0017 +In 16.10554 10.25067 4.39503 -0.000726 -0.004327 -0.003979 +In 16.0854 4.39843 10.24536 -0.00578 -0.004477 -0.004412 +In 10.25067 16.10554 4.39503 -0.004327 -0.000726 -0.003979 +In 10.24522 4.38873 16.09802 -0.00174 -0.000434 0.0017 +In 4.39843 16.0854 10.24536 -0.004477 -0.00578 -0.004412 +In 4.38873 10.24522 16.09802 -0.000434 -0.00174 0.0017 +In 13.18848 10.25193 1.44113 0.002272 -0.001107 0.003083 +In 10.25193 13.18848 1.44113 -0.001107 0.002272 0.003083 +In 13.16284 1.47588 10.24536 0.004477 0.00578 -0.004412 +In 10.24215 1.47459 13.16356 0.002965 0.000184 -0.000978 +In 1.47588 13.16284 10.24536 0.00578 0.004477 -0.004412 +In 1.47459 10.24215 13.16356 0.000184 0.002965 -0.000978 +In 7.30935 4.37279 1.44113 0.001107 -0.002272 0.003083 +In 7.3106 1.45573 4.39503 0.004327 0.000726 -0.003979 +In 4.37279 7.30935 1.44113 -0.002272 0.001107 0.003083 +In 4.38596 1.45597 7.32123 0.002124 -0.004763 -0.002141 +In 1.45573 7.3106 4.39503 0.000726 0.004327 -0.003979 +In 1.45597 4.38596 7.32123 -0.004763 0.002124 -0.002141 +In 16.11516 13.18012 13.17664 0.000258 0.004267 0.003385 +In 13.18012 16.11516 13.17664 0.004267 0.000258 0.003385 +In 13.18901 13.18901 16.10918 0.001714 0.001714 0.001646 +In 16.08578 4.38965 4.4036 -0.002557 0.005164 0.002551 +In 4.38965 16.08578 4.4036 0.005164 -0.002557 0.002551 +In 4.37227 4.37227 16.10918 -0.001714 -0.001714 0.001646 +In 13.1714 4.38988 1.46332 -0.002412 0.002412 0.004861 +In 13.17162 1.47549 4.4036 -0.005164 0.002557 0.002551 +In 4.38988 13.1714 1.46332 0.002412 -0.002412 0.004861 +In 1.47549 13.17162 4.4036 0.002557 -0.005164 0.002551 +In 4.38115 1.44611 13.17664 -0.004267 -0.000258 0.003385 +In 1.44611 4.38115 13.17664 -0.000258 -0.004267 0.003385 +In 16.11592 16.11592 10.25032 0.0015 0.0015 0.007345 +In 16.12343 10.25245 16.10445 -0.000977 0.000674 0.00075 +In 10.25245 16.12343 16.10445 0.000674 -0.000977 0.00075 +In 16.10284 7.3131 1.46035 9.2e-5 0.002997 0.001267 +In 16.08152 1.47975 7.32443 -0.002628 0.002628 0.009815 +In 7.3131 16.10284 1.46035 0.002997 9.2e-5 0.001267 +In 1.47975 16.08152 7.32443 0.002628 -0.002628 0.009815 +In 7.30882 1.43784 16.10445 -0.000674 0.000977 0.00075 +In 1.43784 7.30882 16.10445 0.000977 -0.000674 0.00075 +In 10.24817 1.45844 1.46035 -0.002997 -9.2e-5 0.001267 +In 1.45844 10.24817 1.46035 -9.2e-5 -0.002997 0.001267 +In 1.44536 1.44536 10.25032 -0.0015 -0.0015 0.007345 +In 16.10395 16.10395 4.39968 -0.000272 -0.000272 0.002098 +In 16.08963 4.38873 16.09961 0.001487 -0.00086 0.001146 +In 16.11054 13.17849 1.47436 0.000205 -0.001031 -0.000338 +In 4.38873 16.08963 16.09961 -0.00086 0.001487 0.001146 +In 13.17849 16.11054 1.47436 -0.001031 0.000205 -0.000338 +In 16.09372 1.46755 13.17564 0.001284 -0.001284 0.001678 +In 13.17254 1.47164 16.09961 0.00086 -0.001487 0.001146 +In 1.46755 16.09372 13.17564 -0.001284 0.001284 0.001678 +In 1.47164 13.17254 16.09961 -0.001487 0.00086 0.001146 +In 4.38279 1.45073 1.47436 0.001031 -0.000205 -0.000338 +In 1.45073 4.38279 1.47436 -0.000205 0.001031 -0.000338 +In 1.45732 1.45732 4.39968 0.000272 0.000272 0.002098 +In 16.10277 16.10277 16.1037 0.000185 0.000185 0.001953 +In 16.09563 1.46564 1.4696 -0.000874 0.000874 0.002592 +In 1.46564 16.09563 1.4696 0.000874 -0.000874 0.002592 +In 1.45851 1.45851 16.1037 -0.000185 -0.000185 0.001953 +P 11.77512 11.77512 8.81301 0.00923 0.00923 -0.043354 +P 11.74858 8.81723 11.77756 0.019387 -0.021467 0.016484 +P 8.81723 11.74858 11.77756 -0.021467 0.019387 0.016484 +P 11.76831 8.8361 5.78157 0.017915 -0.004271 -0.020299 +P 11.59693 5.96434 8.76355 0.044162 -0.044162 -0.025346 +P 8.8361 11.76831 5.78157 -0.004271 0.017915 -0.020299 +P 8.74404 5.81269 11.77756 0.021467 -0.019387 0.016484 +P 5.96434 11.59693 8.76355 -0.044162 0.044162 -0.025346 +P 5.81269 8.74404 11.77756 -0.019387 0.021467 0.016484 +P 8.72517 5.79297 5.78157 0.004271 -0.017915 -0.020299 +P 5.79297 8.72517 5.78157 -0.017915 0.004271 -0.020299 +P 5.78616 5.78616 8.81301 -0.00923 -0.00923 -0.043354 +P 14.63127 8.79004 8.7872 -0.002225 0.002652 0.00478 +P 8.79004 14.63127 8.7872 0.002652 -0.002225 0.00478 +P 8.78064 8.78064 14.64473 0.0 -0.0 -0.00336 +P 8.78064 8.78064 2.91803 0.0 -0.0 -0.000848 +P 8.77123 2.93 8.7872 -0.002652 0.002225 0.00478 +P 2.93 8.77123 8.7872 0.002225 -0.002652 0.00478 +P 14.64846 11.72025 11.72338 -0.002334 -0.004365 -0.00183 +P 11.72025 14.64846 11.72338 -0.004365 -0.002334 -0.00183 +P 11.72464 11.72464 14.65893 -0.002008 -0.002008 -0.002366 +P 14.64229 11.71623 5.85366 -0.00247 0.004679 0.003434 +P 11.71623 14.64229 5.85366 0.004679 -0.00247 0.003434 +P 14.61132 5.8668 11.69235 -0.001596 0.005857 0.003188 +P 11.70263 5.85865 14.636 -0.000128 0.000128 -0.00491 +P 5.8668 14.61132 11.69235 0.005857 -0.001596 0.003188 +P 5.85865 11.70263 14.636 0.000128 -0.000128 -0.00491 +P 14.62174 5.8657 5.86412 -0.000877 -0.004526 -0.001154 +P 11.73636 11.73636 2.88754 -0.001213 -0.001213 0.001691 +P 11.69448 2.94996 11.69235 -0.005857 0.001596 0.003188 +P 5.8657 14.62174 5.86412 -0.004526 -0.000877 -0.001154 +P 5.83663 5.83663 14.65893 0.002008 0.002008 -0.002366 +P 2.94996 11.69448 11.69235 0.001596 -0.005857 0.003188 +P 11.7058 5.85548 2.92417 0.000446 -0.000446 -9.0e-6 +P 11.69558 2.93953 5.86412 0.004526 0.000877 -0.001154 +P 5.85548 11.7058 2.92417 -0.000446 0.000446 -9.0e-6 +P 2.93953 11.69558 5.86412 0.000877 0.004526 -0.001154 +P 5.84103 2.91282 11.72338 0.004365 0.002334 -0.00183 +P 2.91282 5.84103 11.72338 0.002334 0.004365 -0.00183 +P 5.82491 5.82491 2.88754 0.001213 0.001213 0.001691 +P 5.84505 2.91898 5.85366 -0.004679 0.00247 0.003434 +P 2.91898 5.84505 5.85366 0.00247 -0.004679 0.003434 +P 14.66807 14.66807 8.77754 -0.007509 -0.007509 -0.004 +P 14.66299 8.77933 14.66458 -0.001861 -0.000488 -0.003486 +P 8.77933 14.66299 14.66458 -0.000488 -0.001861 -0.003486 +P 14.65639 8.79697 2.90733 0.00224 -0.002208 -0.003399 +P 14.60122 2.96005 8.77588 0.007823 -0.007823 -0.007268 +P 8.79697 14.65639 2.90733 -0.002208 0.00224 -0.003399 +P 8.78195 2.89828 14.66458 0.000488 0.001861 -0.003486 +P 2.96005 14.60122 8.77588 -0.007823 0.007823 -0.007268 +P 2.89828 8.78195 14.66458 0.001861 0.000488 -0.003486 +P 8.7643 2.90488 2.90733 0.002208 -0.00224 -0.003399 +P 2.90488 8.7643 2.90733 -0.00224 0.002208 -0.003399 +P 2.89321 2.89321 8.77754 0.007509 0.007509 -0.004 +P 0.00375 11.70648 8.78297 0.00022 -0.000494 0.002998 +P -0.0 8.78064 11.70849 0.0 -0.0 0.001419 +P 11.70648 0.00375 8.78297 -0.000494 0.00022 0.002998 +P 8.78064 -0.0 11.70849 0.0 -0.0 0.001419 +P 11.71196 8.7831 17.55958 -0.000696 0.000838 -0.000428 +P 8.7831 11.71196 17.55958 0.000838 -0.000696 -0.000428 +P -0.0 8.78064 5.85845 0.0 -0.0 0.002285 +P 17.55752 5.8548 8.78297 -0.00022 0.000494 0.002998 +P 8.78064 -0.0 5.85845 0.0 -0.0 0.002285 +P 5.8548 17.55752 8.78297 0.000494 -0.00022 0.002998 +P 8.77817 5.84932 17.55958 -0.000838 0.000696 -0.000428 +P 5.84932 8.77817 17.55958 0.000696 -0.000838 -0.000428 +P 14.64557 14.64557 14.63343 -0.001068 -0.001068 -0.001374 +P 14.64462 14.64462 2.93158 -8.4e-5 -8.4e-5 -0.001039 +P 14.62749 2.93378 14.63065 -0.00038 0.00038 -0.00143 +P 2.93378 14.62749 14.63065 0.00038 -0.00038 -0.00143 +P 14.63059 2.93068 2.93278 0.000849 -0.000849 -0.000704 +P 2.93068 14.63059 2.93278 -0.000849 0.000849 -0.000704 +P 2.91571 2.91571 14.63343 0.001068 0.001068 -0.001374 +P 2.91665 2.91665 2.93158 8.4e-5 8.4e-5 -0.001039 +P 0.0128 14.63656 11.70348 -0.000147 -0.003619 -0.000725 +P 0.01754 11.71129 14.63062 -0.001738 -0.001157 -0.001933 +P 14.63656 0.0128 11.70348 -0.003619 -0.000147 -0.000725 +P 14.65892 11.72081 17.55846 -0.002763 0.000205 -0.002122 +P 11.71129 0.01754 14.63062 -0.001157 -0.001738 -0.001933 +P 11.72081 14.65892 17.55846 0.000205 -0.002763 -0.002122 +P 0.00793 14.63492 5.85794 -0.000515 0.001788 -0.001016 +P 14.63492 0.00793 5.85794 0.001788 -0.000515 -0.001016 +P 17.54373 5.84998 14.63062 0.001738 0.001157 -0.001933 +P 14.6327 5.85325 0.00385 3.7e-5 -0.000839 -0.001023 +P 0.01184 11.71253 2.93651 -0.001669 0.001674 -0.000818 +P 5.84998 17.54373 14.63062 0.001157 0.001738 -0.001933 +P 5.85325 14.6327 0.00385 -0.000839 3.7e-5 -0.001023 +P 11.71253 0.01184 2.93651 0.001674 -0.001669 -0.000818 +P 17.54847 2.92472 11.70348 0.000147 0.003619 -0.000725 +P 11.70802 2.92857 0.00385 0.000839 -3.7e-5 -0.001023 +P 17.54944 5.84875 2.93651 0.001669 -0.001674 -0.000818 +P 2.92472 17.54847 11.70348 0.003619 0.000147 -0.000725 +P 17.55335 2.92635 5.85794 0.000515 -0.001788 -0.001016 +P 2.92857 11.70802 0.00385 -3.7e-5 0.000839 -0.001023 +P 5.84875 17.54944 2.93651 -0.001674 0.001669 -0.000818 +P 2.92635 17.55335 5.85794 -0.001788 0.000515 -0.001016 +P 5.84046 2.90235 17.55846 -0.000205 0.002763 -0.002122 +P 2.90235 5.84046 17.55846 0.002763 -0.000205 -0.002122 +P -0.0 -0.0 8.76934 0.0 -0.0 -0.005521 +P -0.0 8.78064 0.00972 0.0 -0.0 -0.00359 +P 8.78064 -0.0 0.00972 0.0 -0.0 -0.00359 +P -0.0 -0.0 14.63345 0.0 -0.0 -0.001075 +P 0.0069 14.63612 0.0018 -0.000282 0.000822 -0.001753 +P 14.63612 0.0069 0.0018 0.000822 -0.000282 -0.001753 +P -0.0 -0.0 2.92924 0.0 -0.0 -0.00113 +P 17.55437 2.92515 0.0018 0.000282 -0.000822 -0.001753 +P 2.92515 17.55437 0.0018 -0.000822 0.000282 -0.001753 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.98835689 stress="-7.65415 1.50363 0.0 1.50363 -7.65415 0.0 0.0 0.0 -6.51133" pbc="T T T" +In 8.78064 8.78064 8.89748 -0.0 -0.0 0.073664 +In 10.3568 10.3568 10.33611 -0.036145 -0.036145 0.074722 +In 10.22071 7.34057 7.05725 0.087532 -0.087532 -0.019235 +In 7.34057 10.22071 7.05725 -0.087532 0.087532 -0.019235 +In 7.20447 7.20447 10.33611 0.036145 0.036145 0.074722 +In 13.17803 10.2747 7.33962 0.00998 -0.029379 -0.0209 +In 13.13589 7.35649 10.25058 -0.005651 -0.020354 -0.02971 +In 10.2747 13.17803 7.33962 -0.029379 0.00998 -0.0209 +In 10.23665 7.32462 13.16736 -0.009078 0.009078 0.010277 +In 7.35649 13.13589 10.25058 -0.020354 -0.005651 -0.02971 +In 7.32462 10.23665 13.16736 0.009078 -0.009078 0.010277 +In 10.27169 10.27169 4.32832 -0.003475 -0.003475 0.007126 +In 10.20479 4.42538 10.25058 0.020354 0.005651 -0.02971 +In 4.42538 10.20479 10.25058 0.005651 0.020354 -0.02971 +In 7.28959 7.28959 4.32832 0.003475 0.003475 0.007126 +In 7.28657 4.38325 7.33962 0.029379 -0.00998 -0.0209 +In 4.38325 7.28657 7.33962 -0.00998 0.029379 -0.0209 +In 13.22574 13.22574 10.26323 0.00377 0.00377 0.007623 +In 13.21282 10.2611 13.22214 0.006368 -0.001571 0.009765 +In 10.2611 13.21282 13.22214 -0.001571 0.006368 0.009765 +In 13.20444 7.31926 4.35156 0.001929 0.009609 0.001919 +In 13.11281 4.44847 7.3337 -0.003649 0.003649 0.028731 +In 7.31926 13.20444 4.35156 0.009609 0.001929 0.001919 +In 4.44847 13.11281 7.3337 0.003649 -0.003649 0.028731 +In 7.30018 4.34845 13.22214 0.001571 -0.006368 0.009765 +In 4.34845 7.30018 13.22214 -0.006368 0.001571 0.009765 +In 10.24202 4.35684 4.35156 -0.009609 -0.001929 0.001919 +In 4.35684 10.24202 4.35156 -0.001929 -0.009609 0.001919 +In 4.33554 4.33554 10.26323 -0.00377 -0.00377 0.007623 +In 16.09781 10.25137 10.25266 0.003967 -0.00212 -0.003682 +In 10.25137 16.09781 10.25266 -0.00212 0.003967 -0.003682 +In 10.24914 10.24914 16.0966 -0.000685 -0.000685 0.004316 +In 16.09395 7.32529 7.32594 -0.003324 -0.002893 -0.004666 +In 13.18062 13.18062 4.39063 0.000539 0.000539 -0.004326 +In 13.16187 4.39941 13.16748 0.002358 -0.002358 -0.00355 +In 7.32529 16.09395 7.32594 -0.002893 -0.003324 -0.004666 +In 7.31214 7.31214 16.0966 0.000685 0.000685 0.004316 +In 4.39941 13.16187 13.16748 -0.002358 0.002358 -0.00355 +In 10.24426 7.31701 1.45407 0.000828 -0.000828 0.003026 +In 7.31701 10.24426 1.45407 -0.000828 0.000828 0.003026 +In 10.23599 1.46732 7.32594 0.002893 0.003324 -0.004666 +In 7.3099 1.46347 10.25266 0.00212 -0.003967 -0.003682 +In 1.46732 10.23599 7.32594 0.003324 0.002893 -0.004666 +In 1.46347 7.3099 10.25266 -0.003967 0.00212 -0.003682 +In 4.38066 4.38066 4.39063 -0.000539 -0.000539 -0.004326 +In 16.10536 13.17516 7.32117 0.00661 -0.000362 -0.002532 +In 13.17516 16.10536 7.32117 -0.000362 0.00661 -0.002532 +In 16.08665 7.31892 13.16347 0.000532 -0.00079 0.000156 +In 13.1725 7.31607 16.09804 0.001337 0.002375 0.002476 +In 7.31892 16.08665 13.16347 -0.00079 0.000532 0.000156 +In 7.31607 13.1725 16.09804 0.002375 0.001337 0.002476 +In 16.10552 10.25053 4.3949 -0.00064 -0.004098 -0.00376 +In 16.08532 4.39827 10.24531 -0.007623 -0.003917 -0.006243 +In 10.25053 16.10552 4.3949 -0.004098 -0.00064 -0.00376 +In 10.24521 4.38877 16.09804 -0.002375 -0.001337 0.002476 +In 4.39827 16.08532 10.24531 -0.003917 -0.007623 -0.006243 +In 4.38877 10.24521 16.09804 -0.001337 -0.002375 0.002476 +In 13.18851 10.25189 1.44118 0.003034 -0.001058 0.003863 +In 10.25189 13.18851 1.44118 -0.001058 0.003034 0.003863 +In 13.16301 1.47596 10.24531 0.003917 0.007623 -0.006243 +In 10.24235 1.47463 13.16347 0.00079 -0.000532 0.000156 +In 1.47596 13.16301 10.24531 0.007623 0.003917 -0.006243 +In 1.47463 10.24235 13.16347 -0.000532 0.00079 0.000156 +In 7.30938 4.37276 1.44118 0.001058 -0.003034 0.003863 +In 7.31074 1.45575 4.3949 0.004098 0.00064 -0.00376 +In 4.37276 7.30938 1.44118 -0.003034 0.001058 0.003863 +In 4.38611 1.45591 7.32117 0.000362 -0.00661 -0.002532 +In 1.45575 7.31074 4.3949 0.00064 0.004098 -0.00376 +In 1.45591 4.38611 7.32117 -0.00661 0.000362 -0.002532 +In 16.11509 13.18028 13.17673 0.002104 0.003676 0.003436 +In 13.18028 16.11509 13.17673 0.003676 0.002104 0.003436 +In 13.18903 13.18903 16.10917 0.002507 0.002507 0.002711 +In 16.08564 4.38992 4.40366 -0.001248 0.00274 0.002821 +In 4.38992 16.08564 4.40366 0.00274 -0.001248 0.002821 +In 4.37225 4.37225 16.10917 -0.002507 -0.002507 0.002711 +In 13.17124 4.39003 1.46355 -0.000607 0.000607 0.003063 +In 13.17135 1.47563 4.40366 -0.00274 0.001248 0.002821 +In 4.39003 13.17124 1.46355 0.000607 -0.000607 0.003063 +In 1.47563 13.17135 4.40366 0.001248 -0.00274 0.002821 +In 4.38099 1.44619 13.17673 -0.003676 -0.002104 0.003436 +In 1.44619 4.38099 13.17673 -0.002104 -0.003676 0.003436 +In 16.11599 16.11599 10.25091 0.001091 0.001091 -0.000347 +In 16.12345 10.2526 16.10449 -0.001734 -0.00174 0.00071 +In 10.2526 16.12345 16.10449 -0.00174 -0.001734 0.00071 +In 16.10278 7.31312 1.4604 0.001219 0.004561 0.000995 +In 16.08141 1.47987 7.32488 -0.001945 0.001945 0.006671 +In 7.31312 16.10278 1.4604 0.004561 0.001219 0.000995 +In 1.47987 16.08141 7.32488 0.001945 -0.001945 0.006671 +In 7.30867 1.43783 16.10449 0.00174 0.001734 0.00071 +In 1.43783 7.30867 16.10449 0.001734 0.00174 0.00071 +In 10.24815 1.45849 1.4604 -0.004561 -0.001219 0.000995 +In 1.45849 10.24815 1.4604 -0.001219 -0.004561 0.000995 +In 1.44528 1.44528 10.25091 -0.001091 -0.001091 -0.000347 +In 16.10394 16.10394 4.39981 -0.000158 -0.000158 0.000802 +In 16.08969 4.38869 16.0997 0.001082 -0.000609 0.000143 +In 16.11058 13.17843 1.47436 -0.000417 -0.00043 -0.000368 +In 4.38869 16.08969 16.0997 -0.000609 0.001082 0.000143 +In 13.17843 16.11058 1.47436 -0.00043 -0.000417 -0.000368 +In 16.09381 1.46747 13.17576 0.000302 -0.000302 0.000158 +In 13.17258 1.47158 16.0997 0.000609 -0.001082 0.000143 +In 1.46747 16.09381 13.17576 -0.000302 0.000302 0.000158 +In 1.47158 13.17258 16.0997 -0.001082 0.000609 0.000143 +In 4.38285 1.4507 1.47436 0.00043 0.000417 -0.000368 +In 1.4507 4.38285 1.47436 0.000417 0.00043 -0.000368 +In 1.45734 1.45734 4.39981 0.000158 0.000158 0.000802 +In 16.10276 16.10276 16.10378 0.000452 0.000452 0.001363 +In 16.09557 1.4657 1.46972 -0.000162 0.000162 0.001742 +In 1.4657 16.09557 1.46972 0.000162 -0.000162 0.001742 +In 1.45851 1.45851 16.10378 -0.000452 -0.000452 0.001363 +P 11.77403 11.77403 8.81238 0.033537 0.033537 -0.056166 +P 11.74791 8.81737 11.77696 0.043087 -0.03735 0.036943 +P 8.81737 11.74791 11.77696 -0.03735 0.043087 0.036943 +P 11.76862 8.83603 5.7813 0.022157 -0.005271 -0.026712 +P 11.59783 5.96344 8.76266 0.052593 -0.052593 -0.02194 +P 8.83603 11.76862 5.7813 -0.005271 0.022157 -0.026712 +P 8.74391 5.81337 11.77696 0.03735 -0.043087 0.036943 +P 5.96344 11.59783 8.76266 -0.052593 0.052593 -0.02194 +P 5.81337 8.74391 11.77696 -0.043087 0.03735 0.036943 +P 8.72525 5.79265 5.7813 0.005271 -0.022157 -0.026712 +P 5.79265 8.72525 5.7813 -0.022157 0.005271 -0.026712 +P 5.78724 5.78724 8.81238 -0.033537 -0.033537 -0.056166 +P 14.63133 8.79026 8.78735 -0.004659 -0.000143 0.0046 +P 8.79026 14.63133 8.78735 -0.000143 -0.004659 0.0046 +P 8.78064 8.78064 14.64468 -0.0 -0.0 -0.004309 +P 8.78064 8.78064 2.918 -0.0 -0.0 -0.000866 +P 8.77101 2.92995 8.78735 0.000143 0.004659 0.0046 +P 2.92995 8.77101 8.78735 0.004659 0.000143 0.0046 +P 14.64828 11.72021 11.72325 -0.000169 -0.006279 -0.000376 +P 11.72021 14.64828 11.72325 -0.006279 -0.000169 -0.000376 +P 11.7246 11.7246 14.65885 -0.002325 -0.002325 -0.002315 +P 14.64231 11.71645 5.85376 -0.004239 0.002875 0.003454 +P 11.71645 14.64231 5.85376 0.002875 -0.004239 0.003454 +P 14.6113 5.86709 11.69248 -0.002125 0.003514 0.002652 +P 11.70259 5.85869 14.63599 0.000487 -0.000487 -0.007749 +P 5.86709 14.6113 11.69248 0.003514 -0.002125 0.002652 +P 5.85869 11.70259 14.63599 -0.000487 0.000487 -0.007749 +P 14.62192 5.86564 5.86396 -0.004824 -0.006042 0.001231 +P 11.73642 11.73642 2.8876 -0.003175 -0.003175 0.001335 +P 11.69419 2.94997 11.69248 -0.003514 0.002125 0.002652 +P 5.86564 14.62192 5.86396 -0.006042 -0.004824 0.001231 +P 5.83668 5.83668 14.65885 0.002325 0.002325 -0.002315 +P 2.94997 11.69419 11.69248 0.002125 -0.003514 0.002652 +P 11.70587 5.8554 2.92408 -0.000833 0.000833 0.001798 +P 11.69563 2.93936 5.86396 0.006042 0.004824 0.001231 +P 5.8554 11.70587 2.92408 0.000833 -0.000833 0.001798 +P 2.93936 11.69563 5.86396 0.004824 0.006042 0.001231 +P 5.84106 2.913 11.72325 0.006279 0.000169 -0.000376 +P 2.913 5.84106 11.72325 0.000169 0.006279 -0.000376 +P 5.82485 5.82485 2.8876 0.003175 0.003175 0.001335 +P 5.84482 2.91897 5.85376 -0.002875 0.004239 0.003454 +P 2.91897 5.84482 5.85376 0.004239 -0.002875 0.003454 +P 14.66774 14.66774 8.77724 -0.005547 -0.005547 -0.000248 +P 14.66283 8.77928 14.66443 8.7e-5 0.000173 -0.002778 +P 8.77928 14.66283 14.66443 0.000173 8.7e-5 -0.002778 +P 14.65647 8.79697 2.9073 0.002119 -0.003482 -0.005007 +P 14.60147 2.95981 8.77559 0.007695 -0.007695 -0.005693 +P 8.79697 14.65647 2.9073 -0.003482 0.002119 -0.005007 +P 8.782 2.89844 14.66443 -0.000173 -8.7e-5 -0.002778 +P 2.95981 14.60147 8.77559 -0.007695 0.007695 -0.005693 +P 2.89844 8.782 14.66443 -8.7e-5 -0.000173 -0.002778 +P 8.7643 2.90481 2.9073 0.003482 -0.002119 -0.005007 +P 2.90481 8.7643 2.9073 -0.002119 0.003482 -0.005007 +P 2.89354 2.89354 8.77724 0.005547 0.005547 -0.000248 +P 0.0037 11.70646 8.78304 0.001287 -0.000374 0.003336 +P -0.0 8.78064 11.70855 -0.0 -0.0 0.001193 +P 11.70646 0.0037 8.78304 -0.000374 0.001287 0.003336 +P 8.78064 -0.0 11.70855 -0.0 -0.0 0.001193 +P 11.71196 8.78316 17.55953 -0.001218 0.000186 0.000209 +P 8.78316 11.71196 17.55953 0.000186 -0.001218 0.000209 +P -0.0 8.78064 5.85852 -0.0 -0.0 0.002284 +P 17.55757 5.85482 8.78304 -0.001287 0.000374 0.003336 +P 8.78064 -0.0 5.85852 -0.0 -0.0 0.002284 +P 5.85482 17.55757 8.78304 0.000374 -0.001287 0.003336 +P 8.77812 5.84931 17.55953 -0.000186 0.001218 0.000209 +P 5.84931 8.77812 17.55953 0.001218 -0.000186 0.000209 +P 14.64554 14.64554 14.63333 -0.001233 -0.001233 -2.8e-5 +P 14.64464 14.64464 2.93156 -0.00043 -0.00043 -0.001195 +P 14.62745 2.93382 14.63058 0.000217 -0.000217 -0.000826 +P 2.93382 14.62745 14.63058 -0.000217 0.000217 -0.000826 +P 14.63068 2.93059 2.9327 -0.000474 0.000474 0.000453 +P 2.93059 14.63068 2.9327 0.000474 -0.000474 0.000453 +P 2.91573 2.91573 14.63333 0.001233 0.001233 -2.8e-5 +P 2.91664 2.91664 2.93156 0.00043 0.00043 -0.001195 +P 0.01276 14.63649 11.70329 0.000518 -0.004327 0.002721 +P 0.01752 11.71117 14.63061 -0.002241 0.000615 -0.00276 +P 14.63649 0.01276 11.70329 -0.004327 0.000518 0.002721 +P 14.65885 11.7208 17.55841 -0.002911 0.000634 -0.002514 +P 11.71117 0.01752 14.63061 0.000615 -0.002241 -0.00276 +P 11.7208 14.65885 17.55841 0.000634 -0.002911 -0.002514 +P 0.0078 14.63504 5.85786 0.001649 0.000528 0.000229 +P 14.63504 0.0078 5.85786 0.000528 0.001649 0.000229 +P 17.54376 5.85011 14.63061 0.002241 -0.000615 -0.00276 +P 14.63277 5.85325 0.00383 -0.001352 -0.001252 -0.00119 +P 0.0118 11.71261 2.93648 -0.001947 0.000949 -0.000813 +P 5.85011 17.54376 14.63061 -0.000615 0.002241 -0.00276 +P 5.85325 14.63277 0.00383 -0.001252 -0.001352 -0.00119 +P 11.71261 0.0118 2.93648 0.000949 -0.001947 -0.000813 +P 17.54851 2.92479 11.70329 -0.000518 0.004327 0.002721 +P 11.70802 2.9285 0.00383 0.001252 0.001352 -0.00119 +P 17.54947 5.84866 2.93648 0.001947 -0.000949 -0.000813 +P 2.92479 17.54851 11.70329 0.004327 -0.000518 0.002721 +P 17.55347 2.92624 5.85786 -0.001649 -0.000528 0.000229 +P 2.9285 11.70802 0.00383 0.001352 0.001252 -0.00119 +P 5.84866 17.54947 2.93648 -0.000949 0.001947 -0.000813 +P 2.92624 17.55347 5.85786 -0.000528 -0.001649 0.000229 +P 5.84048 2.90243 17.55841 -0.000634 0.002911 -0.002514 +P 2.90243 5.84048 17.55841 0.002911 -0.000634 -0.002514 +P -0.0 -0.0 8.76888 -0.0 -0.0 0.000586 +P -0.0 8.78064 0.00962 -0.0 -0.0 -0.004029 +P 8.78064 -0.0 0.00962 -0.0 -0.0 -0.004029 +P -0.0 -0.0 14.63333 -0.0 -0.0 0.000818 +P 0.0069 14.63613 0.0017 -0.000545 0.000997 -0.000853 +P 14.63613 0.0069 0.0017 0.000997 -0.000545 -0.000853 +P -0.0 -0.0 2.92918 -0.0 -0.0 -0.000577 +P 17.55437 2.92514 0.0017 0.000545 -0.000997 -0.000853 +P 2.92514 17.55437 0.0017 -0.000997 0.000545 -0.000853 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99209863 stress="-7.64582 1.44533 0.0 1.44533 -7.64582 0.0 0.0 0.0 -6.51925" pbc="T T T" +In 8.78064 8.78064 8.89907 -0.0 0.0 0.029413 +In 10.35656 10.35656 10.34192 -0.016882 -0.016882 0.039806 +In 10.22577 7.33551 7.05606 0.058245 -0.058245 -0.00032 +In 7.33551 10.22577 7.05606 -0.058245 0.058245 -0.00032 +In 7.20471 7.20471 10.34192 0.016882 0.016882 0.039806 +In 13.17856 10.27306 7.33842 0.008505 -0.018161 -0.014767 +In 13.13556 7.35527 10.24893 0.002259 -0.015791 -0.019271 +In 10.27306 13.17856 7.33842 -0.018161 0.008505 -0.014767 +In 10.23619 7.32509 13.16792 -0.002338 0.002338 0.012418 +In 7.35527 13.13556 10.24893 -0.015791 0.002259 -0.019271 +In 7.32509 10.23619 13.16792 0.002338 -0.002338 0.012418 +In 10.27147 10.27147 4.32872 -0.003616 -0.003616 0.002746 +In 10.206 4.42572 10.24893 0.015791 -0.002259 -0.019271 +In 4.42572 10.206 10.24893 -0.002259 0.015791 -0.019271 +In 7.2898 7.2898 4.32872 0.003616 0.003616 0.002746 +In 7.28822 4.38271 7.33842 0.018161 -0.008505 -0.014767 +In 4.38271 7.28822 7.33842 -0.008505 0.018161 -0.014767 +In 13.22599 13.22599 10.26382 -0.000248 -0.000248 0.002252 +In 13.21319 10.26108 13.22269 0.009499 0.002265 0.009848 +In 10.26108 13.21319 13.22269 0.002265 0.009499 0.009848 +In 13.20451 7.3198 4.35169 0.007814 -0.000391 -0.005998 +In 13.11252 4.44875 7.33541 0.012738 -0.012738 0.008203 +In 7.3198 13.20451 4.35169 -0.000391 0.007814 -0.005998 +In 4.44875 13.11252 7.33541 -0.012738 0.012738 0.008203 +In 7.30019 4.34808 13.22269 -0.002265 -0.009499 0.009848 +In 4.34808 7.30019 13.22269 -0.009499 -0.002265 0.009848 +In 10.24148 4.35677 4.35169 0.000391 -0.007814 -0.005998 +In 4.35677 10.24148 4.35169 -0.007814 0.000391 -0.005998 +In 4.33528 4.33528 10.26382 0.000248 0.000248 0.002252 +In 16.09802 10.25125 10.25244 0.002713 -0.00103 -0.000746 +In 10.25125 16.09802 10.25244 -0.00103 0.002713 -0.000746 +In 10.24911 10.24911 16.09685 -0.000261 -0.000261 0.002848 +In 16.09377 7.32512 7.32567 -0.003246 -0.002547 -0.002327 +In 13.18063 13.18063 4.39039 -0.000112 -0.000112 -0.002099 +In 13.16201 4.39927 13.16727 0.001397 -0.001397 -0.002072 +In 7.32512 16.09377 7.32567 -0.002547 -0.003246 -0.002327 +In 7.31217 7.31217 16.09685 0.000261 0.000261 0.002848 +In 4.39927 13.16201 13.16727 -0.001397 0.001397 -0.002072 +In 10.24431 7.31697 1.45426 0.001536 -0.001536 0.001592 +In 7.31697 10.24431 1.45426 -0.001536 0.001536 0.001592 +In 10.23616 1.46751 7.32567 0.002547 0.003246 -0.002327 +In 7.31002 1.46326 10.25244 0.00103 -0.002713 -0.000746 +In 1.46751 10.23616 7.32567 0.003246 0.002547 -0.002327 +In 1.46326 7.31002 10.25244 -0.002713 0.00103 -0.000746 +In 4.38065 4.38065 4.39039 0.000112 0.000112 -0.002099 +In 16.10572 13.17512 7.32103 0.003239 -0.000188 -0.000487 +In 13.17512 16.10572 7.32103 -0.000188 0.003239 -0.000487 +In 16.08667 7.31885 13.16346 0.00091 -0.000255 0.00017 +In 13.17257 7.3162 16.09818 -0.000523 -0.000818 -0.000203 +In 7.31885 16.08667 13.16346 -0.000255 0.00091 0.00017 +In 7.3162 13.17257 16.09818 -0.000818 -0.000523 -0.000203 +In 16.10548 10.25029 4.39468 -0.002113 -1.7e-5 -0.000808 +In 16.0849 4.39803 10.24497 -0.005313 -0.001389 -0.001068 +In 10.25029 16.10548 4.39468 -1.7e-5 -0.002113 -0.000808 +In 10.24508 4.38871 16.09818 0.000818 0.000523 -0.000203 +In 4.39803 16.0849 10.24497 -0.001389 -0.005313 -0.001068 +In 4.38871 10.24508 16.09818 0.000523 0.000818 -0.000203 +In 13.18868 10.25183 1.4414 0.001203 -0.000527 0.002065 +In 10.25183 13.18868 1.4414 -0.000527 0.001203 0.002065 +In 13.16324 1.47638 10.24497 0.001389 0.005313 -0.001068 +In 10.24243 1.47461 13.16346 0.000255 -0.00091 0.00017 +In 1.47638 13.16324 10.24497 0.005313 0.001389 -0.001068 +In 1.47461 10.24243 13.16346 -0.00091 0.000255 0.00017 +In 7.30944 4.37259 1.4414 0.000527 -0.001203 0.002065 +In 7.31098 1.45579 4.39468 1.7e-5 0.002113 -0.000808 +In 4.37259 7.30944 1.4414 -0.001203 0.000527 0.002065 +In 4.38616 1.45555 7.32103 0.000188 -0.003239 -0.000487 +In 1.45579 7.31098 4.39468 0.002113 1.7e-5 -0.000808 +In 1.45555 4.38616 7.32103 -0.003239 0.000188 -0.000487 +In 16.11519 13.18051 13.17693 -9.9e-5 0.000606 0.000651 +In 13.18051 16.11519 13.17693 0.000606 -9.9e-5 0.000651 +In 13.18916 13.18916 16.10932 0.00078 0.00078 0.000149 +In 16.08555 4.39011 4.40383 -0.000538 0.001086 0.001162 +In 4.39011 16.08555 4.40383 0.001086 -0.000538 0.001162 +In 4.37211 4.37211 16.10932 -0.00078 -0.00078 0.000149 +In 13.17118 4.39009 1.46375 -0.000603 0.000603 0.001575 +In 13.17116 1.47572 4.40383 -0.001086 0.000538 0.001162 +In 4.39009 13.17118 1.46375 0.000603 -0.000603 0.001575 +In 1.47572 13.17116 4.40383 0.000538 -0.001086 0.001162 +In 4.38077 1.44609 13.17693 -0.000606 9.9e-5 0.000651 +In 1.44609 4.38077 13.17693 9.9e-5 -0.000606 0.000651 +In 16.11606 16.11606 10.25099 -0.001725 -0.001725 -0.0019 +In 16.12336 10.25253 16.10453 -0.001418 -0.001429 -0.000867 +In 10.25253 16.12336 16.10453 -0.001429 -0.001418 -0.000867 +In 16.10284 7.31337 1.46047 0.001999 0.000346 -0.001736 +In 16.08128 1.47999 7.32531 0.001706 -0.001706 0.001196 +In 7.31337 16.10284 1.46047 0.000346 0.001999 -0.001736 +In 1.47999 16.08128 7.32531 -0.001706 0.001706 0.001196 +In 7.30874 1.43792 16.10453 0.001429 0.001418 -0.000867 +In 1.43792 7.30874 16.10453 0.001418 0.001429 -0.000867 +In 10.24791 1.45844 1.46047 -0.000346 -0.001999 -0.001736 +In 1.45844 10.24791 1.46047 -0.001999 -0.000346 -0.001736 +In 1.44521 1.44521 10.25099 0.001725 0.001725 -0.0019 +In 16.10393 16.10393 4.39987 -0.000174 -0.000174 0.00039 +In 16.08976 4.38865 16.09972 0.000397 6.3e-5 -0.000618 +In 16.11056 13.1784 1.47434 -0.000503 -0.000121 -0.001239 +In 4.38865 16.08976 16.09972 6.3e-5 0.000397 -0.000618 +In 13.1784 16.11056 1.47434 -0.000121 -0.000503 -0.001239 +In 16.09384 1.46744 13.17579 9.0e-6 -9.0e-6 -0.00039 +In 13.17262 1.47152 16.09972 -6.3e-5 -0.000397 -0.000618 +In 1.46744 16.09384 13.17579 -9.0e-6 9.0e-6 -0.00039 +In 1.47152 13.17262 16.09972 -0.000397 -6.3e-5 -0.000618 +In 4.38288 1.45071 1.47434 0.000121 0.000503 -0.001239 +In 1.45071 4.38288 1.47434 0.000503 0.000121 -0.001239 +In 1.45735 1.45735 4.39987 0.000174 0.000174 0.00039 +In 16.10278 16.10278 16.10387 0.000258 0.000258 0.000223 +In 16.09555 1.46572 1.46983 -0.000368 0.000368 0.000901 +In 1.46572 16.09555 1.46983 0.000368 -0.000368 0.000901 +In 1.45849 1.45849 16.10387 -0.000258 -0.000258 0.000223 +P 11.77566 11.77566 8.80926 0.003325 0.003325 -0.023523 +P 11.75011 8.81538 11.77885 0.034092 -0.033734 0.025843 +P 8.81538 11.75011 11.77885 -0.033734 0.034092 0.025843 +P 11.76986 8.83573 5.77982 0.009918 -0.006032 -0.017646 +P 11.6008 5.96048 8.76134 0.039897 -0.039897 -0.00986 +P 8.83573 11.76986 5.77982 -0.006032 0.009918 -0.017646 +P 8.74589 5.81116 11.77885 0.033734 -0.034092 0.025843 +P 5.96048 11.6008 8.76134 -0.039897 0.039897 -0.00986 +P 5.81116 8.74589 11.77885 -0.034092 0.033734 0.025843 +P 8.72554 5.79142 5.77982 0.006032 -0.009918 -0.017646 +P 5.79142 8.72554 5.77982 -0.009918 0.006032 -0.017646 +P 5.78561 5.78561 8.80926 -0.003325 -0.003325 -0.023523 +P 14.63108 8.79029 8.78762 -0.001158 -0.004404 0.001086 +P 8.79029 14.63108 8.78762 -0.004404 -0.001158 0.001086 +P 8.78064 8.78064 14.64444 -0.0 0.0 0.002687 +P 8.78064 8.78064 2.91794 -0.0 0.0 0.001246 +P 8.77098 2.93019 8.78762 0.004404 0.001158 0.001086 +P 2.93019 8.77098 8.78762 0.001158 0.004404 0.001086 +P 14.64824 11.71987 11.72321 0.001664 -0.004535 0.001492 +P 11.71987 14.64824 11.72321 -0.004535 0.001664 0.001492 +P 11.72446 11.72446 14.65872 -0.001824 -0.001824 -0.000477 +P 14.64208 11.71664 5.85397 0.001086 -0.000874 -0.002286 +P 11.71664 14.64208 5.85397 -0.000874 0.001086 -0.002286 +P 14.61118 5.86732 11.69265 -0.001473 0.000876 -0.002459 +P 11.70261 5.85867 14.63557 0.000499 -0.000499 -0.00157 +P 5.86732 14.61118 11.69265 0.000876 -0.001473 -0.002459 +P 5.85867 11.70261 14.63557 -0.000499 0.000499 -0.00157 +P 14.62169 5.86531 5.86401 -0.007465 -0.005071 0.003173 +P 11.73626 11.73626 2.88768 -0.003455 -0.003455 0.002391 +P 11.69395 2.95009 11.69265 -0.000876 0.001473 -0.002459 +P 5.86531 14.62169 5.86401 -0.005071 -0.007465 0.003173 +P 5.83681 5.83681 14.65872 0.001824 0.001824 -0.000477 +P 2.95009 11.69395 11.69265 0.001473 -0.000876 -0.002459 +P 11.70584 5.85543 2.92416 -0.00048 0.00048 0.004079 +P 11.69597 2.93959 5.86401 0.005071 0.007465 0.003173 +P 5.85543 11.70584 2.92416 0.00048 -0.00048 0.004079 +P 2.93959 11.69597 5.86401 0.007465 0.005071 0.003173 +P 5.8414 2.91303 11.72321 0.004535 -0.001664 0.001492 +P 2.91303 5.8414 11.72321 -0.001664 0.004535 0.001492 +P 5.82501 5.82501 2.88768 0.003455 0.003455 0.002391 +P 5.84463 2.91919 5.85397 0.000874 -0.001086 -0.002286 +P 2.91919 5.84463 5.85397 -0.001086 0.000874 -0.002286 +P 14.66739 14.66739 8.77718 -0.000108 -0.000108 0.000167 +P 14.66281 8.77928 14.66426 0.003123 -0.001097 0.001548 +P 8.77928 14.66281 14.66426 -0.001097 0.003123 0.001548 +P 14.6566 8.79678 2.90703 0.00241 -0.00223 -0.003797 +P 14.60192 2.95935 8.77524 0.005284 -0.005284 -0.003274 +P 8.79678 14.6566 2.90703 -0.00223 0.00241 -0.003797 +P 8.782 2.89846 14.66426 0.001097 -0.003123 0.001548 +P 2.95935 14.60192 8.77524 -0.005284 0.005284 -0.003274 +P 2.89846 8.782 14.66426 -0.003123 0.001097 0.001548 +P 8.76449 2.90468 2.90703 0.00223 -0.00241 -0.003797 +P 2.90468 8.76449 2.90703 -0.00241 0.00223 -0.003797 +P 2.89389 2.89389 8.77718 0.000108 0.000108 0.000167 +P 0.00376 11.70643 8.78324 0.002877 -0.00036 0.000864 +P -0.0 8.78064 11.70862 -0.0 0.0 0.000275 +P 11.70643 0.00376 8.78324 -0.00036 0.002877 0.000864 +P 8.78064 -0.0 11.70862 -0.0 0.0 0.000275 +P 11.7119 8.78318 17.55953 -0.000593 0.000268 0.001687 +P 8.78318 11.7119 17.55953 0.000268 -0.000593 0.001687 +P -0.0 8.78064 5.85865 -0.0 0.0 0.000998 +P 17.55751 5.85484 8.78324 -0.002877 0.00036 0.000864 +P 8.78064 -0.0 5.85865 -0.0 0.0 0.000998 +P 5.85484 17.55751 8.78324 0.00036 -0.002877 0.000864 +P 8.7781 5.84938 17.55953 -0.000268 0.000593 0.001687 +P 5.84938 8.7781 17.55953 0.000593 -0.000268 0.001687 +P 14.64547 14.64547 14.63331 -0.000219 -0.000219 0.001234 +P 14.64462 14.64462 2.93149 0.000137 0.000137 -0.001221 +P 14.62746 2.93382 14.63053 0.000438 -0.000438 -0.000106 +P 2.93382 14.62746 14.63053 -0.000438 0.000438 -0.000106 +P 14.63067 2.93061 2.93271 -0.000447 0.000447 0.001555 +P 2.93061 14.63067 2.93271 0.000447 -0.000447 0.001555 +P 2.9158 2.9158 14.63331 0.000219 0.000219 0.001234 +P 2.91666 2.91666 2.93149 -0.000137 -0.000137 -0.001221 +P 0.01278 14.63624 11.70341 0.001511 -0.00223 0.000637 +P 0.01739 11.71118 14.63046 -0.001366 0.000152 -0.000462 +P 14.63624 0.01278 11.70341 -0.00223 0.001511 0.000637 +P 14.65868 11.72083 17.55827 -0.001673 -0.000267 -0.00076 +P 11.71118 0.01739 14.63046 0.000152 -0.001366 -0.000462 +P 11.72083 14.65868 17.55827 -0.000267 -0.001673 -0.00076 +P 0.00787 14.63508 5.85785 0.002832 0.001074 0.000359 +P 14.63508 0.00787 5.85785 0.001074 0.002832 0.000359 +P 17.54388 5.85009 14.63046 0.001366 -0.000152 -0.000462 +P 14.63271 5.85318 0.00376 0.000147 -7.7e-5 0.000524 +P 0.01169 11.71268 2.93643 -0.000406 -0.000549 -0.000766 +P 5.85009 17.54388 14.63046 -0.000152 0.001366 -0.000462 +P 5.85318 14.63271 0.00376 -7.7e-5 0.000147 0.000524 +P 11.71268 0.01169 2.93643 -0.000549 -0.000406 -0.000766 +P 17.54849 2.92503 11.70341 -0.001511 0.00223 0.000637 +P 11.70809 2.92857 0.00376 7.7e-5 -0.000147 0.000524 +P 17.54958 5.8486 2.93643 0.000406 0.000549 -0.000766 +P 2.92503 17.54849 11.70341 0.00223 -0.001511 0.000637 +P 17.55341 2.92619 5.85785 -0.002832 -0.001074 0.000359 +P 2.92857 11.70809 0.00376 -0.000147 7.7e-5 0.000524 +P 5.8486 17.54958 2.93643 0.000549 0.000406 -0.000766 +P 2.92619 17.55341 5.85785 -0.001074 -0.002832 0.000359 +P 5.84045 2.90259 17.55827 0.000267 0.001673 -0.00076 +P 2.90259 5.84045 17.55827 0.001673 0.000267 -0.00076 +P -0.0 -0.0 8.76884 -0.0 0.0 0.00178 +P -0.0 8.78064 0.00939 -0.0 0.0 -0.002501 +P 8.78064 -0.0 0.00939 -0.0 0.0 -0.002501 +P -0.0 -0.0 14.63336 -0.0 0.0 0.000928 +P 0.00688 14.63619 0.00164 -0.000396 0.000571 0.000234 +P 14.63619 0.00688 0.00164 0.000571 -0.000396 0.000234 +P -0.0 -0.0 2.92914 -0.0 0.0 0.00045 +P 17.5544 2.92508 0.00164 0.000396 -0.000571 0.000234 +P 2.92508 17.5544 0.00164 -0.000571 0.000396 0.000234 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99339378 stress="-7.63373 1.3729 0.0 1.3729 -7.63373 0.0 0.0 0.0 -6.52708" pbc="T T T" +In 8.78064 8.78064 8.90104 0.0 -0.0 -0.021689 +In 10.35627 10.35627 10.3491 0.00542 0.00542 -0.002084 +In 10.23203 7.32924 7.05459 0.02318 -0.02318 0.022066 +In 7.32924 10.23203 7.05459 -0.02318 0.02318 0.022066 +In 7.20501 7.20501 10.3491 -0.00542 -0.00542 -0.002084 +In 13.17923 10.27102 7.33694 0.006711 -0.004756 -0.00745 +In 13.13514 7.35377 10.24689 0.011829 -0.010321 -0.006871 +In 10.27102 13.17923 7.33694 -0.004756 0.006711 -0.00745 +In 10.23562 7.32566 13.16861 0.005728 -0.005728 0.015182 +In 7.35377 13.13514 10.24689 -0.010321 0.011829 -0.006871 +In 7.32566 10.23562 13.16861 -0.005728 0.005728 0.015182 +In 10.2712 10.2712 4.32921 -0.003876 -0.003876 -0.002486 +In 10.2075 4.42613 10.24689 0.010321 -0.011829 -0.006871 +In 4.42613 10.2075 10.24689 -0.011829 0.010321 -0.006871 +In 7.29007 7.29007 4.32921 0.003876 0.003876 -0.002486 +In 7.29026 4.38205 7.33694 0.004756 -0.006711 -0.00745 +In 4.38205 7.29026 7.33694 -0.006711 0.004756 -0.00745 +In 13.22631 13.22631 10.26454 -0.005203 -0.005203 -0.004222 +In 13.21364 10.26106 13.22339 0.01341 0.007059 0.010162 +In 10.26106 13.21364 13.22339 0.007059 0.01341 0.010162 +In 13.2046 7.32046 4.35185 0.015439 -0.012704 -0.015923 +In 13.11217 4.4491 7.33752 0.033675 -0.033675 -0.017386 +In 7.32046 13.2046 4.35185 -0.012704 0.015439 -0.015923 +In 4.4491 13.11217 7.33752 -0.033675 0.033675 -0.017386 +In 7.30021 4.34763 13.22339 -0.007059 -0.01341 0.010162 +In 4.34763 7.30021 13.22339 -0.01341 -0.007059 0.010162 +In 10.24081 4.35668 4.35185 0.012704 -0.015439 -0.015923 +In 4.35668 10.24081 4.35185 -0.015439 0.012704 -0.015923 +In 4.33496 4.33496 10.26454 0.005203 0.005203 -0.004222 +In 16.09828 10.2511 10.25216 0.001267 0.000253 0.002765 +In 10.2511 16.09828 10.25216 0.000253 0.001267 0.002765 +In 10.24907 10.24907 16.09715 0.00022 0.00022 0.001118 +In 16.09353 7.3249 7.32533 -0.003236 -0.002192 0.000381 +In 13.18065 13.18065 4.39009 -0.000868 -0.000868 0.000519 +In 13.16218 4.3991 13.16702 0.000171 -0.000171 -0.000297 +In 7.3249 16.09353 7.32533 -0.002192 -0.003236 0.000381 +In 7.31221 7.31221 16.09715 -0.00022 -0.00022 0.001118 +In 4.3991 13.16218 13.16702 -0.000171 0.000171 -0.000297 +In 10.24436 7.31692 1.45449 0.002408 -0.002408 -9.3e-5 +In 7.31692 10.24436 1.45449 -0.002408 0.002408 -9.3e-5 +In 10.23637 1.46774 7.32533 0.002192 0.003236 0.000381 +In 7.31018 1.463 10.25216 -0.000253 -0.001267 0.002765 +In 1.46774 10.23637 7.32533 0.003236 0.002192 0.000381 +In 1.463 7.31018 10.25216 -0.001267 -0.000253 0.002765 +In 4.38063 4.38063 4.39009 0.000868 0.000868 0.000519 +In 16.10617 13.17506 7.32085 -0.000841 1.9e-5 0.001962 +In 13.17506 16.10617 7.32085 1.9e-5 -0.000841 0.001962 +In 16.0867 7.31876 13.16346 0.001368 0.000461 0.000177 +In 13.17265 7.31636 16.09835 -0.002764 -0.00471 -0.003523 +In 7.31876 16.0867 13.16346 0.000461 0.001368 0.000177 +In 7.31636 13.17265 16.09835 -0.00471 -0.002764 -0.003523 +In 16.10544 10.24999 4.3944 -0.003903 0.005268 0.002992 +In 16.08437 4.39774 10.24454 -0.002694 0.001666 0.005138 +In 10.24999 16.10544 4.3944 0.005268 -0.003903 0.002992 +In 10.24492 4.38862 16.09835 0.00471 0.002764 -0.003523 +In 4.39774 16.08437 10.24454 0.001666 -0.002694 0.005138 +In 4.38862 10.24492 16.09835 0.002764 0.00471 -0.003523 +In 13.18889 10.25176 1.44167 -0.001039 0.000161 -0.000165 +In 10.25176 13.18889 1.44167 0.000161 -0.001039 -0.000165 +In 13.16353 1.4769 10.24454 -0.001666 0.002694 0.005138 +In 10.24252 1.47458 13.16346 -0.000461 -0.001368 0.000177 +In 1.4769 13.16353 10.24454 0.002694 -0.001666 0.005138 +In 1.47458 10.24252 13.16346 -0.001368 -0.000461 0.000177 +In 7.30952 4.37238 1.44167 -0.000161 0.001039 -0.000165 +In 7.31128 1.45584 4.3944 -0.005268 0.003903 0.002992 +In 4.37238 7.30952 1.44167 0.001039 -0.000161 -0.000165 +In 4.38621 1.4551 7.32085 -1.9e-5 0.000841 0.001962 +In 1.45584 7.31128 4.3944 0.003903 -0.005268 0.002992 +In 1.4551 4.38621 7.32085 0.000841 -1.9e-5 0.001962 +In 16.11531 13.18078 13.17718 -0.002789 -0.003051 -0.002707 +In 13.18078 16.11531 13.17718 -0.003051 -0.002789 -0.002707 +In 13.18933 13.18933 16.1095 -0.001321 -0.001321 -0.003016 +In 16.08544 4.39035 4.40403 0.000325 -0.000805 -0.000815 +In 4.39035 16.08544 4.40403 -0.000805 0.000325 -0.000815 +In 4.37194 4.37194 16.1095 0.001321 0.001321 -0.003016 +In 13.17111 4.39016 1.464 -0.000626 0.000626 -0.000148 +In 13.17093 1.47583 4.40403 0.000805 -0.000325 -0.000815 +In 4.39016 13.17111 1.464 0.000626 -0.000626 -0.000148 +In 1.47583 13.17093 4.40403 -0.000325 0.000805 -0.000815 +In 4.38049 1.44596 13.17718 0.003051 0.002789 -0.002707 +In 1.44596 4.38049 13.17718 0.002789 0.003051 -0.002707 +In 16.11615 16.11615 10.25109 -0.005036 -0.005036 -0.00368 +In 16.12325 10.25245 16.10458 -0.001117 -0.001031 -0.002754 +In 10.25245 16.12325 16.10458 -0.001031 -0.001117 -0.002754 +In 16.10291 7.31368 1.46054 0.003038 -0.004723 -0.00508 +In 16.08113 1.48015 7.32585 0.006222 -0.006222 -0.005309 +In 7.31368 16.10291 1.46054 -0.004723 0.003038 -0.00508 +In 1.48015 16.08113 7.32585 -0.006222 0.006222 -0.005309 +In 7.30883 1.43803 16.10458 0.001031 0.001117 -0.002754 +In 1.43803 7.30883 16.10458 0.001117 0.001031 -0.002754 +In 10.2476 1.45837 1.46054 0.004723 -0.003038 -0.00508 +In 1.45837 10.2476 1.46054 -0.003038 0.004723 -0.00508 +In 1.44513 1.44513 10.25109 0.005036 0.005036 -0.00368 +In 16.10392 16.10392 4.39995 -0.000198 -0.000198 -0.000132 +In 16.08984 4.38861 16.09975 -0.000375 0.000861 -0.001612 +In 16.11054 13.17836 1.47431 -0.000566 0.000313 -0.002198 +In 4.38861 16.08984 16.09975 0.000861 -0.000375 -0.001612 +In 13.17836 16.11054 1.47431 0.000313 -0.000566 -0.002198 +In 16.09388 1.4674 13.17582 -0.000361 0.000361 -0.001141 +In 13.17267 1.47143 16.09975 -0.000861 0.000375 -0.001612 +In 1.4674 16.09388 13.17582 0.000361 -0.000361 -0.001141 +In 1.47143 13.17267 16.09975 0.000375 -0.000861 -0.001612 +In 4.38292 1.45073 1.47431 -0.000313 0.000566 -0.002198 +In 1.45073 4.38292 1.47431 0.000566 -0.000313 -0.002198 +In 1.45736 1.45736 4.39995 0.000198 0.000198 -0.000132 +In 16.10281 16.10281 16.10397 6.5e-5 6.5e-5 -0.001143 +In 16.09553 1.46574 1.46997 -0.00062 0.00062 -0.00012 +In 1.46574 16.09553 1.46997 0.00062 -0.00062 -0.00012 +In 1.45846 1.45846 16.10397 -6.5e-5 -6.5e-5 -0.001143 +P 11.77767 11.77767 8.80541 -0.032752 -0.032752 0.015728 +P 11.75284 8.81293 11.78118 0.023046 -0.029429 0.012195 +P 8.81293 11.75284 11.78118 -0.029429 0.023046 0.012195 +P 11.77139 8.83537 5.778 -0.005348 -0.006988 -0.006365 +P 11.60446 5.95681 8.7597 0.023762 -0.023762 0.005655 +P 8.83537 11.77139 5.778 -0.006988 -0.005348 -0.006365 +P 8.74835 5.80844 11.78118 0.029429 -0.023046 0.012195 +P 5.95681 11.60446 8.7597 -0.023762 0.023762 0.005655 +P 5.80844 8.74835 11.78118 -0.023046 0.029429 0.012195 +P 8.72591 5.78988 5.778 0.006988 0.005348 -0.006365 +P 5.78988 8.72591 5.778 0.005348 0.006988 -0.006365 +P 5.7836 5.7836 8.80541 0.032752 0.032752 0.015728 +P 14.63079 8.79033 8.78796 0.003128 -0.009695 -0.003265 +P 8.79033 14.63079 8.78796 -0.009695 0.003128 -0.003265 +P 8.78064 8.78064 14.64414 0.0 -0.0 0.011326 +P 8.78064 8.78064 2.91788 0.0 -0.0 0.003831 +P 8.77095 2.93049 8.78796 0.009695 -0.003128 -0.003265 +P 2.93049 8.77095 8.78796 -0.003128 0.009695 -0.003265 +P 14.6482 11.71945 11.72316 0.003961 -0.002391 0.003792 +P 11.71945 14.6482 11.72316 -0.002391 0.003961 0.003792 +P 11.7243 11.7243 14.65855 -0.001208 -0.001208 0.001793 +P 14.6418 11.71688 5.85422 0.007664 -0.005507 -0.009393 +P 11.71688 14.6418 5.85422 -0.005507 0.007664 -0.009393 +P 14.61104 5.86761 11.69285 -0.000698 -0.002403 -0.008831 +P 11.70263 5.85864 14.63505 0.000518 -0.000518 0.006032 +P 5.86761 14.61104 11.69285 -0.002403 -0.000698 -0.008831 +P 5.85864 11.70263 14.63505 -0.000518 0.000518 0.006032 +P 14.6214 5.8649 5.86406 -0.010751 -0.003867 0.005578 +P 11.73606 11.73606 2.88778 -0.003808 -0.003808 0.003665 +P 11.69366 2.95024 11.69285 0.002403 0.000698 -0.008831 +P 5.8649 14.6214 5.86406 -0.003867 -0.010751 0.005578 +P 5.83697 5.83697 14.65855 0.001208 0.001208 0.001793 +P 2.95024 11.69366 11.69285 0.000698 0.002403 -0.008831 +P 11.7058 5.85547 2.92426 -5.0e-5 5.0e-5 0.006884 +P 11.69638 2.93987 5.86406 0.003867 0.010751 0.005578 +P 5.85547 11.7058 2.92426 5.0e-5 -5.0e-5 0.006884 +P 2.93987 11.69638 5.86406 0.010751 0.003867 0.005578 +P 5.84183 2.91308 11.72316 0.002391 -0.003961 0.003792 +P 2.91308 5.84183 11.72316 -0.003961 0.002391 0.003792 +P 5.82521 5.82521 2.88778 0.003808 0.003808 0.003665 +P 5.8444 2.91947 5.85422 0.005507 -0.007664 -0.009393 +P 2.91947 5.8444 5.85422 -0.007664 0.005507 -0.009393 +P 14.66695 14.66695 8.77711 0.006616 0.006616 0.000654 +P 14.66279 8.77928 14.66404 0.006898 -0.002669 0.00689 +P 8.77928 14.66279 14.66404 -0.002669 0.006898 0.00689 +P 14.65675 8.79655 2.90669 0.002773 -0.000688 -0.002337 +P 14.60248 2.95879 8.77481 0.002275 -0.002275 -0.000298 +P 8.79655 14.65675 2.90669 -0.000688 0.002773 -0.002337 +P 8.782 2.89849 14.66404 0.002669 -0.006898 0.00689 +P 2.95879 14.60248 8.77481 -0.002275 0.002275 -0.000298 +P 2.89849 8.782 14.66404 -0.006898 0.002669 0.00689 +P 8.76472 2.90452 2.90669 0.000688 -0.002773 -0.002337 +P 2.90452 8.76472 2.90669 -0.002773 0.000688 -0.002337 +P 2.89432 2.89432 8.77711 -0.006616 -0.006616 0.000654 +P 0.00384 11.70641 8.78347 0.004862 -0.000335 -0.002215 +P -0.0 8.78064 11.70871 0.0 -0.0 -0.00089 +P 11.70641 0.00384 8.78347 -0.000335 0.004862 -0.002215 +P 8.78064 -0.0 11.70871 0.0 -0.0 -0.00089 +P 11.71182 8.7832 17.55954 0.000178 0.000372 0.003493 +P 8.7832 11.71182 17.55954 0.000372 0.000178 0.003493 +P -0.0 8.78064 5.85882 0.0 -0.0 -0.000622 +P 17.55744 5.85487 8.78347 -0.004862 0.000335 -0.002215 +P 8.78064 -0.0 5.85882 0.0 -0.0 -0.000622 +P 5.85487 17.55744 8.78347 0.000335 -0.004862 -0.002215 +P 8.77808 5.84946 17.55954 -0.000372 -0.000178 0.003493 +P 5.84946 8.77808 17.55954 -0.000178 -0.000372 0.003493 +P 14.64538 14.64538 14.63329 0.001037 0.001037 0.002792 +P 14.64459 14.64459 2.93141 0.000834 0.000834 -0.001288 +P 14.62746 2.93381 14.63046 0.000718 -0.000718 0.000759 +P 2.93381 14.62746 14.63046 -0.000718 0.000718 0.000759 +P 14.63066 2.93062 2.93273 -0.000418 0.000418 0.002907 +P 2.93062 14.63066 2.93273 0.000418 -0.000418 0.002907 +P 2.91589 2.91589 14.63329 -0.001037 -0.001037 0.002792 +P 2.91668 2.91668 2.93141 -0.000834 -0.000834 -0.001288 +P 0.01281 14.63594 11.70355 0.002755 0.00037 -0.001943 +P 0.01724 11.7112 14.63027 -0.00028 -0.0004 0.002349 +P 14.63594 0.01281 11.70355 0.00037 0.002755 -0.001943 +P 14.65847 11.72087 17.5581 -0.000142 -0.001377 0.001387 +P 11.7112 0.01724 14.63027 -0.0004 -0.00028 0.002349 +P 11.72087 14.65847 17.5581 -0.001377 -0.000142 0.001387 +P 0.00795 14.63514 5.85785 0.004316 0.001744 0.000506 +P 14.63514 0.00795 5.85785 0.001744 0.004316 0.000506 +P 17.54404 5.85008 14.63027 0.00028 0.0004 0.002349 +P 14.63263 5.8531 0.00367 0.001996 0.001373 0.002611 +P 0.01156 11.71276 2.93638 0.001495 -0.002407 -0.000729 +P 5.85008 17.54404 14.63027 0.0004 0.00028 0.002349 +P 5.8531 14.63263 0.00367 0.001373 0.001996 0.002611 +P 11.71276 0.01156 2.93638 -0.002407 0.001495 -0.000729 +P 17.54847 2.92533 11.70355 -0.002755 -0.00037 -0.001943 +P 11.70818 2.92864 0.00367 -0.001373 -0.001996 0.002611 +P 17.54972 5.84852 2.93638 -0.001495 0.002407 -0.000729 +P 2.92533 17.54847 11.70355 -0.00037 -0.002755 -0.001943 +P 17.55332 2.92614 5.85785 -0.004316 -0.001744 0.000506 +P 2.92864 11.70818 0.00367 -0.001996 -0.001373 0.002611 +P 5.84852 17.54972 2.93638 0.002407 -0.001495 -0.000729 +P 2.92614 17.55332 5.85785 -0.001744 -0.004316 0.000506 +P 5.84041 2.9028 17.5581 0.001377 0.000142 0.001387 +P 2.9028 5.84041 17.5581 0.000142 0.001377 0.001387 +P -0.0 -0.0 8.76878 0.0 -0.0 0.003257 +P -0.0 8.78064 0.0091 0.0 -0.0 -0.000639 +P 8.78064 -0.0 0.0091 0.0 -0.0 -0.000639 +P -0.0 -0.0 14.63339 0.0 -0.0 0.001055 +P 0.00684 14.63626 0.00157 -0.000218 4.9e-5 0.00155 +P 14.63626 0.00684 0.00157 4.9e-5 -0.000218 0.00155 +P -0.0 -0.0 2.92909 0.0 -0.0 0.001697 +P 17.55443 2.92502 0.00157 0.000218 -4.9e-5 0.00155 +P 2.92502 17.55443 0.00157 -4.9e-5 0.000218 0.00155 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99308141 stress="-7.63161 1.35261 0.0 1.35261 -7.63161 0.0 0.0 0.0 -6.53078" pbc="T T T" +In 8.78064 8.78064 8.9016 0.0 0.0 -0.03529 +In 10.35619 10.35619 10.35114 0.011301 0.011301 -0.012333 +In 10.23381 7.32746 7.05417 0.014578 -0.014578 0.027803 +In 7.32746 10.23381 7.05417 -0.014578 0.014578 0.027803 +In 7.20509 7.20509 10.35114 -0.011301 -0.011301 -0.012333 +In 13.17942 10.27044 7.33651 0.006333 -0.001697 -0.005824 +In 13.13502 7.35334 10.24631 0.014068 -0.009391 -0.00442 +In 10.27044 13.17942 7.33651 -0.001697 0.006333 -0.005824 +In 10.23546 7.32582 13.16881 0.007753 -0.007753 0.016106 +In 7.35334 13.13502 10.24631 -0.009391 0.014068 -0.00442 +In 7.32582 10.23546 13.16881 -0.007753 0.007753 0.016106 +In 10.27113 10.27113 4.32935 -0.004194 -0.004194 -0.003405 +In 10.20793 4.42625 10.24631 0.009391 -0.014068 -0.00442 +In 4.42625 10.20793 10.24631 -0.014068 0.009391 -0.00442 +In 7.29015 7.29015 4.32935 0.004194 0.004194 -0.003405 +In 7.29084 4.38186 7.33651 0.001697 -0.006333 -0.005824 +In 4.38186 7.29084 7.33651 -0.006333 0.001697 -0.005824 +In 13.2264 13.2264 10.26475 -0.00655 -0.00655 -0.005594 +In 13.21377 10.26106 13.22358 0.014627 0.008571 0.010663 +In 10.26106 13.21377 13.22358 0.008571 0.014627 0.010663 +In 13.20462 7.32065 4.3519 0.017834 -0.016007 -0.0187 +In 13.11207 4.4492 7.33812 0.039725 -0.039725 -0.024035 +In 7.32065 13.20462 4.3519 -0.016007 0.017834 -0.0187 +In 4.4492 13.11207 7.33812 -0.039725 0.039725 -0.024035 +In 7.30022 4.3475 13.22358 -0.008571 -0.014627 0.010663 +In 4.3475 7.30022 13.22358 -0.014627 -0.008571 0.010663 +In 10.24062 4.35665 4.3519 0.016007 -0.017834 -0.0187 +In 4.35665 10.24062 4.3519 -0.017834 0.016007 -0.0187 +In 4.33487 4.33487 10.26475 0.00655 0.00655 -0.005594 +In 16.09835 10.25106 10.25208 0.001018 0.000458 0.003447 +In 10.25106 16.09835 10.25208 0.000458 0.001018 0.003447 +In 10.24906 10.24906 16.09724 0.000301 0.000301 0.000749 +In 16.09347 7.32484 7.32523 -0.003364 -0.002219 0.000884 +In 13.18065 13.18065 4.39 -0.00107 -0.00107 0.001077 +In 13.16223 4.39905 13.16694 -0.000141 0.000141 8.7e-5 +In 7.32484 16.09347 7.32523 -0.002219 -0.003364 0.000884 +In 7.31222 7.31222 16.09724 -0.000301 -0.000301 0.000749 +In 4.39905 13.16223 13.16694 0.000141 -0.000141 8.7e-5 +In 10.24437 7.3169 1.45456 0.002625 -0.002625 -0.000469 +In 7.3169 10.24437 1.45456 -0.002625 0.002625 -0.000469 +In 10.23644 1.46781 7.32523 0.002219 0.003364 0.000884 +In 7.31022 1.46292 10.25208 -0.000458 -0.001018 0.003447 +In 1.46781 10.23644 7.32523 0.003364 0.002219 0.000884 +In 1.46292 7.31022 10.25208 -0.001018 -0.000458 0.003447 +In 4.38062 4.38062 4.39 0.00107 0.00107 0.001077 +In 16.1063 13.17505 7.3208 -0.001813 3.8e-5 0.002565 +In 13.17505 16.1063 7.3208 3.8e-5 -0.001813 0.002565 +In 16.08671 7.31873 13.16345 0.001445 0.00063 0.000102 +In 13.17267 7.31641 16.0984 -0.003359 -0.005661 -0.004508 +In 7.31873 16.08671 13.16345 0.00063 0.001445 0.000102 +In 7.31641 13.17267 16.0984 -0.005661 -0.003359 -0.004508 +In 16.10542 10.24991 4.39432 -0.004371 0.006981 0.00419 +In 16.08423 4.39766 10.24442 -0.002271 0.002388 0.006658 +In 10.24991 16.10542 4.39432 0.006981 -0.004371 0.00419 +In 10.24487 4.3886 16.0984 0.005661 0.003359 -0.004508 +In 4.39766 16.08423 10.24442 0.002388 -0.002271 0.006658 +In 4.3886 10.24487 16.0984 0.003359 0.005661 -0.004508 +In 13.18895 10.25173 1.44174 -0.001607 0.00036 -0.000776 +In 10.25173 13.18895 1.44174 0.00036 -0.001607 -0.000776 +In 13.16362 1.47705 10.24442 -0.002388 0.002271 0.006658 +In 10.24254 1.47457 13.16345 -0.00063 -0.001445 0.000102 +In 1.47705 13.16362 10.24442 0.002271 -0.002388 0.006658 +In 1.47457 10.24254 13.16345 -0.001445 -0.00063 0.000102 +In 7.30954 4.37233 1.44174 -0.00036 0.001607 -0.000776 +In 7.31137 1.45585 4.39432 -0.006981 0.004371 0.00419 +In 4.37233 7.30954 1.44174 0.001607 -0.00036 -0.000776 +In 4.38623 1.45497 7.3208 -3.8e-5 0.001813 0.002565 +In 1.45585 7.31137 4.39432 0.004371 -0.006981 0.00419 +In 1.45497 4.38623 7.3208 0.001813 -3.8e-5 0.002565 +In 16.11535 13.18086 13.17725 -0.003586 -0.003799 -0.003457 +In 13.18086 16.11535 13.17725 -0.003799 -0.003586 -0.003457 +In 13.18938 13.18938 16.10955 -0.001936 -0.001936 -0.003987 +In 16.08541 4.39041 4.40408 0.000475 -0.001045 -0.001205 +In 4.39041 16.08541 4.40408 -0.001045 0.000475 -0.001205 +In 4.37189 4.37189 16.10955 0.001936 0.001936 -0.003987 +In 13.17109 4.39018 1.46407 -0.000697 0.000697 -0.000415 +In 13.17086 1.47586 4.40408 0.001045 -0.000475 -0.001205 +In 4.39018 13.17109 1.46407 0.000697 -0.000697 -0.000415 +In 1.47586 13.17086 4.40408 -0.000475 0.001045 -0.001205 +In 4.38041 1.44593 13.17725 0.003799 0.003586 -0.003457 +In 1.44593 4.38041 13.17725 0.003586 0.003799 -0.003457 +In 16.11617 16.11617 10.25111 -0.005725 -0.005725 -0.003888 +In 16.12321 10.25242 16.1046 -0.00119 -0.000972 -0.003221 +In 10.25242 16.12321 16.1046 -0.000972 -0.00119 -0.003221 +In 16.10293 7.31376 1.46057 0.003436 -0.005912 -0.005969 +In 16.08109 1.48019 7.326 0.007444 -0.007444 -0.006992 +In 7.31376 16.10293 1.46057 -0.005912 0.003436 -0.005969 +In 1.48019 16.08109 7.326 -0.007444 0.007444 -0.006992 +In 7.30885 1.43806 16.1046 0.000972 0.00119 -0.003221 +In 1.43806 7.30885 16.1046 0.00119 0.000972 -0.003221 +In 10.24751 1.45835 1.46057 0.005912 -0.003436 -0.005969 +In 1.45835 10.24751 1.46057 -0.003436 0.005912 -0.005969 +In 1.4451 1.4451 10.25111 0.005725 0.005725 -0.003888 +In 16.10391 16.10391 4.39997 -0.000218 -0.000218 -0.00026 +In 16.08987 4.38859 16.09976 -0.0004 0.000998 -0.001919 +In 16.11054 13.17834 1.47431 -0.000495 0.000498 -0.002282 +In 4.38859 16.08987 16.09976 0.000998 -0.0004 -0.001919 +In 13.17834 16.11054 1.47431 0.000498 -0.000495 -0.002282 +In 16.09389 1.46739 13.17583 -0.000359 0.000359 -0.001337 +In 13.17268 1.47141 16.09976 -0.000998 0.0004 -0.001919 +In 1.46739 16.09389 13.17583 0.000359 -0.000359 -0.001337 +In 1.47141 13.17268 16.09976 0.0004 -0.000998 -0.001919 +In 4.38293 1.45074 1.47431 -0.000498 0.000495 -0.002282 +In 1.45074 4.38293 1.47431 0.000495 -0.000498 -0.002282 +In 1.45736 1.45736 4.39997 0.000218 0.000218 -0.00026 +In 16.10282 16.10282 16.104 7.8e-5 7.8e-5 -0.001393 +In 16.09552 1.46575 1.47001 -0.000722 0.000722 -0.000327 +In 1.46575 16.09552 1.47001 0.000722 -0.000722 -0.000327 +In 1.45845 1.45845 16.104 -7.8e-5 -7.8e-5 -0.001393 +P 11.77825 11.77825 8.80431 -0.042738 -0.042738 0.026604 +P 11.75361 8.81223 11.78184 0.019874 -0.028215 0.008304 +P 8.81223 11.75361 11.78184 -0.028215 0.019874 0.008304 +P 11.77183 8.83526 5.77748 -0.009706 -0.007271 -0.003166 +P 11.60551 5.95577 8.75924 0.019134 -0.019134 0.01013 +P 8.83526 11.77183 5.77748 -0.007271 -0.009706 -0.003166 +P 8.74904 5.80766 11.78184 0.028215 -0.019874 0.008304 +P 5.95577 11.60551 8.75924 -0.019134 0.019134 0.01013 +P 5.80766 8.74904 11.78184 -0.019874 0.028215 0.008304 +P 8.72601 5.78945 5.77748 0.007271 0.009706 -0.003166 +P 5.78945 8.72601 5.77748 0.009706 0.007271 -0.003166 +P 5.78303 5.78303 8.80431 0.042738 0.042738 0.026604 +P 14.6307 8.79034 8.78805 0.00433 -0.011201 -0.004531 +P 8.79034 14.6307 8.78805 -0.011201 0.00433 -0.004531 +P 8.78064 8.78064 14.64405 0.0 0.0 0.013731 +P 8.78064 8.78064 2.91786 0.0 0.0 0.004542 +P 8.77094 2.93057 8.78805 0.011201 -0.00433 -0.004531 +P 2.93057 8.77094 8.78805 -0.00433 0.011201 -0.004531 +P 14.64818 11.71933 11.72315 0.0046 -0.001769 0.004424 +P 11.71933 14.64818 11.72315 -0.001769 0.0046 0.004424 +P 11.72426 11.72426 14.6585 -0.001023 -0.001023 0.002421 +P 14.64172 11.71694 5.85429 0.009529 -0.006824 -0.011434 +P 11.71694 14.64172 5.85429 -0.006824 0.009529 -0.011434 +P 14.611 5.86769 11.6929 -0.000483 -0.00335 -0.010659 +P 11.70264 5.85863 14.63491 0.000525 -0.000525 0.008166 +P 5.86769 14.611 11.6929 -0.00335 -0.000483 -0.010659 +P 5.85863 11.70264 14.63491 -0.000525 0.000525 0.008166 +P 14.62132 5.86478 5.86407 -0.011647 -0.003512 0.006231 +P 11.73601 11.73601 2.8878 -0.003897 -0.003897 0.003998 +P 11.69358 2.95028 11.6929 0.00335 0.000483 -0.010659 +P 5.86478 14.62132 5.86407 -0.003512 -0.011647 0.006231 +P 5.83702 5.83702 14.6585 0.001023 0.001023 0.002421 +P 2.95028 11.69358 11.6929 0.000483 0.00335 -0.010659 +P 11.70579 5.85549 2.92429 7.6e-5 -7.6e-5 0.007633 +P 11.6965 2.93995 5.86407 0.003512 0.011647 0.006231 +P 5.85549 11.70579 2.92429 -7.6e-5 7.6e-5 0.007633 +P 2.93995 11.6965 5.86407 0.011647 0.003512 0.006231 +P 5.84195 2.91309 11.72315 0.001769 -0.0046 0.004424 +P 2.91309 5.84195 11.72315 -0.0046 0.001769 0.004424 +P 5.82527 5.82527 2.8878 0.003897 0.003897 0.003998 +P 5.84433 2.91955 5.85429 0.006824 -0.009529 -0.011434 +P 2.91955 5.84433 5.85429 -0.009529 0.006824 -0.011434 +P 14.66683 14.66683 8.77708 0.008512 0.008512 0.000768 +P 14.66278 8.77928 14.66398 0.007966 -0.003111 0.008396 +P 8.77928 14.66278 14.66398 -0.003111 0.007966 0.008396 +P 14.6568 8.79649 2.9066 0.002886 -0.000246 -0.001951 +P 14.60264 2.95863 8.77469 0.001426 -0.001426 0.000531 +P 8.79649 14.6568 2.9066 -0.000246 0.002886 -0.001951 +P 8.78199 2.8985 14.66398 0.003111 -0.007966 0.008396 +P 2.95863 14.60264 8.77469 -0.001426 0.001426 0.000531 +P 2.8985 8.78199 14.66398 -0.007966 0.003111 0.008396 +P 8.76479 2.90448 2.9066 0.000246 -0.002886 -0.001951 +P 2.90448 8.76479 2.9066 -0.002886 0.000246 -0.001951 +P 2.89445 2.89445 8.77708 -0.008512 -0.008512 0.000768 +P 0.00386 11.7064 8.78354 0.005427 -0.000328 -0.003116 +P -0.0 8.78064 11.70874 0.0 0.0 -0.001253 +P 11.7064 0.00386 8.78354 -0.000328 0.005427 -0.003116 +P 8.78064 -0.0 11.70874 0.0 0.0 -0.001253 +P 11.7118 8.78321 17.55954 0.000403 0.000405 0.003973 +P 8.78321 11.7118 17.55954 0.000405 0.000403 0.003973 +P -0.0 8.78064 5.85886 0.0 0.0 -0.001114 +P 17.55741 5.85488 8.78354 -0.005427 0.000328 -0.003116 +P 8.78064 -0.0 5.85886 0.0 0.0 -0.001114 +P 5.85488 17.55741 8.78354 0.000328 -0.005427 -0.003116 +P 8.77807 5.84948 17.55954 -0.000405 -0.000403 0.003973 +P 5.84948 8.77807 17.55954 -0.000403 -0.000405 0.003973 +P 14.64536 14.64536 14.63328 0.00139 0.00139 0.003205 +P 14.64458 14.64458 2.93138 0.001028 0.001028 -0.001335 +P 14.62747 2.93381 14.63044 0.000802 -0.000802 0.000973 +P 2.93381 14.62747 14.63044 -0.000802 0.000802 0.000973 +P 14.63065 2.93062 2.93273 -0.000411 0.000411 0.003261 +P 2.93062 14.63065 2.93273 0.000411 -0.000411 0.003261 +P 2.91592 2.91592 14.63328 -0.00139 -0.00139 0.003205 +P 2.91669 2.91669 2.93138 -0.001028 -0.001028 -0.001335 +P 0.01281 14.63585 11.7036 0.003105 0.001119 -0.002689 +P 0.01719 11.7112 14.63022 2.9e-5 -0.000549 0.003124 +P 14.63585 0.01281 11.7036 0.001119 0.003105 -0.002689 +P 14.65841 11.72088 17.55805 0.000286 -0.001687 0.001962 +P 11.7112 0.01719 14.63022 -0.000549 2.9e-5 0.003124 +P 11.72088 14.65841 17.55805 -0.001687 0.000286 0.001962 +P 0.00798 14.63516 5.85785 0.004731 0.001925 0.000527 +P 14.63516 0.00798 5.85785 0.001925 0.004731 0.000527 +P 17.54408 5.85007 14.63022 -2.9e-5 0.000549 0.003124 +P 14.63261 5.85308 0.00365 0.002519 0.001781 0.00317 +P 0.01152 11.71278 2.93636 0.002027 -0.002934 -0.000741 +P 5.85007 17.54408 14.63022 0.000549 -2.9e-5 0.003124 +P 5.85308 14.63261 0.00365 0.001781 0.002519 0.00317 +P 11.71278 0.01152 2.93636 -0.002934 0.002027 -0.000741 +P 17.54846 2.92542 11.7036 -0.003105 -0.001119 -0.002689 +P 11.7082 2.92866 0.00365 -0.001781 -0.002519 0.00317 +P 17.54976 5.84849 2.93636 -0.002027 0.002934 -0.000741 +P 2.92542 17.54846 11.7036 -0.001119 -0.003105 -0.002689 +P 17.5533 2.92612 5.85785 -0.004731 -0.001925 0.000527 +P 2.92866 11.7082 0.00365 -0.002519 -0.001781 0.00317 +P 5.84849 17.54976 2.93636 0.002934 -0.002027 -0.000741 +P 2.92612 17.5533 5.85785 -0.001925 -0.004731 0.000527 +P 5.8404 2.90286 17.55805 0.001687 -0.000286 0.001962 +P 2.90286 5.8404 17.55805 -0.000286 0.001687 0.001962 +P -0.0 -0.0 8.76877 0.0 0.0 0.003661 +P -0.0 8.78064 0.00902 0.0 0.0 -0.000131 +P 8.78064 -0.0 0.00902 0.0 0.0 -0.000131 +P -0.0 -0.0 14.6334 0.0 0.0 0.001068 +P 0.00683 14.63628 0.00155 -0.000172 -9.6e-5 0.001891 +P 14.63628 0.00683 0.00155 -9.6e-5 -0.000172 0.001891 +P -0.0 -0.0 2.92908 0.0 0.0 0.002025 +P 17.55444 2.925 0.00155 0.000172 9.6e-5 0.001891 +P 2.925 17.55444 0.00155 9.6e-5 0.000172 0.001891 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" +In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 +In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 +In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 +In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 +In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 +In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 +In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 +In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 +In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 +In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 +In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 +In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 +In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 +In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 +In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 +In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 +In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 +In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 +In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 +In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 +In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 +In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 +In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 +In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 +In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 +In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 +In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 +In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 +In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 +In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 +In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 +In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 +In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 +In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 +In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 +In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 +In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 +In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 +In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 +In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 +In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 +In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 +In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 +In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 +In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 +In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 +In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 +In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 +In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 +In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 +In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 +In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 +In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 +In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 +In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 +In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 +In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 +In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 +In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 +In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 +In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 +In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 +In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 +In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 +In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 +In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 +In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 +In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 +In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 +In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 +In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 +In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 +In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 +In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 +In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 +In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 +In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 +In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 +In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 +In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 +In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 +In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 +In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 +In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 +In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 +In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 +In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 +In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 +In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 +In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 +In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 +In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 +In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 +In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 +In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 +In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 +In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 +In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 +In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 +In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 +In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 +In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 +In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 +In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 +In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 +In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 +In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 +In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 +In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 +P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 +P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 +P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 +P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 +P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 +P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 +P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 +P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 +P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 +P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 +P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 +P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 +P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 +P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 +P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 +P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 +P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 +P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 +P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 +P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 +P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 +P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 +P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 +P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 +P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 +P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 +P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 +P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 +P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 +P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 +P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 +P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 +P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 +P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 +P 11.70959 2.9263 5.85476 -0.000633 -0.002373 -0.002492 +P 5.85476 11.70959 2.9263 -0.002492 -0.000633 -0.002373 +P 2.9263 11.70959 5.85476 -0.002373 -0.000633 -0.002492 +P 5.85476 2.9263 11.70959 -0.002492 -0.002373 -0.000633 +P 2.9263 5.85476 11.70959 -0.002373 -0.002492 -0.000633 +P 5.84159 5.84159 2.90891 -0.00183 -0.00183 0.001138 +P 5.84159 2.90891 5.84159 -0.00183 0.001138 -0.00183 +P 2.90891 5.84159 5.84159 0.001138 -0.00183 -0.00183 +P 14.66697 14.66697 8.78034 -0.012778 -0.012778 -0.004754 +P 14.66697 8.78034 14.66697 -0.012778 -0.004754 -0.012778 +P 8.78034 14.66697 14.66697 -0.004754 -0.012778 -0.012778 +P 14.6433 8.78726 2.92065 0.005097 -0.004577 -0.004463 +P 14.6433 2.92065 8.78726 0.005097 -0.004463 -0.004577 +P 8.78726 14.6433 2.92065 -0.004577 0.005097 -0.004463 +P 8.78726 2.92065 14.6433 -0.004577 -0.004463 0.005097 +P 2.92065 14.6433 8.78726 -0.004463 0.005097 -0.004577 +P 2.92065 8.78726 14.6433 -0.004463 -0.004577 0.005097 +P 8.7695 2.90238 2.90238 -0.003639 0.002396 0.002396 +P 2.90238 8.7695 2.90238 0.002396 -0.003639 0.002396 +P 2.90238 2.90238 8.7695 0.002396 0.002396 -0.003639 +P 0.00121 11.70968 8.78299 -0.002383 0.000863 0.002387 +P 0.00121 8.78299 11.70968 -0.002383 0.002387 0.000863 +P 11.70968 0.00121 8.78299 0.000863 -0.002383 0.002387 +P 8.78299 0.00121 11.70968 0.002387 -0.002383 0.000863 +P 11.70968 8.78299 0.00121 0.000863 0.002387 -0.002383 +P 8.78299 11.70968 0.00121 0.002387 0.000863 -0.002383 +P 17.56015 8.78122 5.85478 0.000217 0.000474 0.000657 +P 17.56015 5.85478 8.78122 0.000217 0.000657 0.000474 +P 8.78122 17.56015 5.85478 0.000474 0.000217 0.000657 +P 5.85478 17.56015 8.78122 0.000657 0.000217 0.000474 +P 8.78122 5.85478 17.56015 0.000474 0.000657 0.000217 +P 5.85478 8.78122 17.56015 0.000657 0.000474 0.000217 +P 14.64327 14.64327 14.64327 -0.003689 -0.003689 -0.003689 +P 14.63507 14.63507 2.93395 -0.001662 -0.001662 -0.000444 +P 14.63507 2.93395 14.63507 -0.001662 -0.000444 -0.001662 +P 2.93395 14.63507 14.63507 -0.000444 -0.001662 -0.001662 +P 14.63231 2.92757 2.92757 0.001179 -0.002343 -0.002343 +P 2.92757 14.63231 2.92757 -0.002343 0.001179 -0.002343 +P 2.92757 2.92757 14.63231 -0.002343 -0.002343 0.001179 +P 2.92179 2.92179 2.92179 -0.000604 -0.000604 -0.000604 +P 0.01022 14.64344 11.71334 -0.004438 -0.001767 -0.003115 +P 0.01022 11.71334 14.64344 -0.004438 -0.003115 -0.001767 +P 14.64344 0.01022 11.71334 -0.001767 -0.004438 -0.003115 +P 14.64344 11.71334 0.01022 -0.001767 -0.003115 -0.004438 +P 11.71334 0.01022 14.64344 -0.003115 -0.004438 -0.001767 +P 11.71334 14.64344 0.01022 -0.003115 -0.001767 -0.004438 +P 17.56021 14.63365 5.85464 -0.00142 0.002561 -0.000121 +P 14.63365 17.56021 5.85464 0.002561 -0.00142 -0.000121 +P 17.56021 5.85464 14.63365 -0.00142 -0.000121 0.002561 +P 14.63365 5.85464 17.56021 0.002561 -0.000121 -0.00142 +P 0.00219 11.70923 2.93091 -0.000809 -0.000336 -0.000907 +P 5.85464 17.56021 14.63365 -0.000121 -0.00142 0.002561 +P 5.85464 14.63365 17.56021 -0.000121 0.002561 -0.00142 +P 11.70923 0.00219 2.93091 -0.000336 -0.000809 -0.000907 +P 0.00219 2.93091 11.70923 -0.000809 -0.000907 -0.000336 +P 11.70923 2.93091 0.00219 -0.000336 -0.000907 -0.000809 +P 17.55445 5.84981 2.92221 0.002319 -0.003356 -0.001774 +P 2.93091 0.00219 11.70923 -0.000907 -0.000809 -0.000336 +P 17.55445 2.92221 5.84981 0.002319 -0.001774 -0.003356 +P 2.93091 11.70923 0.00219 -0.000907 -0.000336 -0.000809 +P 5.84981 17.55445 2.92221 -0.003356 0.002319 -0.001774 +P 2.92221 17.55445 5.84981 -0.001774 0.002319 -0.003356 +P 5.84981 2.92221 17.55445 -0.003356 -0.001774 0.002319 +P 2.92221 5.84981 17.55445 -0.001774 -0.003356 0.002319 +P 0.00442 0.00442 8.77849 -0.001862 -0.001862 -0.006868 +P 0.00442 8.77849 0.00442 -0.001862 -0.006868 -0.001862 +P 8.77849 0.00442 0.00442 -0.006868 -0.001862 -0.001862 +P 0.00407 0.00407 14.63617 -0.002113 -0.002113 -0.001484 +P 0.00407 14.63617 0.00407 -0.002113 -0.001484 -0.002113 +P 14.63617 0.00407 0.00407 -0.001484 -0.002113 -0.002113 +P 17.56004 17.56004 2.92728 -0.000853 -0.000853 -0.002169 +P 17.56004 2.92728 17.56004 -0.000853 -0.002169 -0.000853 +P 2.92728 17.56004 17.56004 -0.002169 -0.000853 -0.000853 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94040106 stress="-7.13971 0.46679 0.46679 0.46679 -7.13971 0.46679 0.46679 0.46679 -7.13971" pbc="T T T" +In 8.81566 8.81566 8.81566 -0.031344 -0.031344 -0.031344 +In 10.33455 10.33455 10.33455 0.129518 0.129518 0.129518 +In 10.26356 7.20805 7.20805 0.156116 -0.084133 -0.084133 +In 7.20805 10.26356 7.20805 -0.084133 0.156116 -0.084133 +In 7.20805 7.20805 10.26356 -0.084133 -0.084133 0.156116 +In 13.1615 10.25619 7.34119 0.004738 -0.023805 -0.01959 +In 13.1615 7.34119 10.25619 0.004738 -0.01959 -0.023805 +In 10.25619 13.1615 7.34119 -0.023805 0.004738 -0.01959 +In 10.25619 7.34119 13.1615 -0.023805 -0.01959 0.004738 +In 7.34119 13.1615 10.25619 -0.01959 0.004738 -0.023805 +In 7.34119 10.25619 13.1615 -0.01959 -0.023805 0.004738 +In 10.24253 10.24253 4.39265 -0.000566 -0.000566 0.009321 +In 10.24253 4.39265 10.24253 -0.000566 0.009321 -0.000566 +In 4.39265 10.24253 10.24253 0.009321 -0.000566 -0.000566 +In 7.30562 7.30562 4.36598 0.00494 0.00494 0.000987 +In 7.30562 4.36598 7.30562 0.00494 0.000987 0.00494 +In 4.36598 7.30562 7.30562 0.000987 0.00494 0.00494 +In 13.22097 13.22097 10.26274 0.007662 0.007662 0.014231 +In 13.22097 10.26274 13.22097 0.007662 0.014231 0.007662 +In 10.26274 13.22097 13.22097 0.014231 0.007662 0.007662 +In 13.18419 7.3194 4.38079 -5.3e-5 0.013674 0.002012 +In 13.18419 4.38079 7.3194 -5.3e-5 0.002012 0.013674 +In 7.3194 13.18419 4.38079 0.013674 -5.3e-5 0.002012 +In 4.38079 13.18419 7.3194 0.002012 -5.3e-5 0.013674 +In 7.3194 4.38079 13.18419 0.013674 0.002012 -5.3e-5 +In 4.38079 7.3194 13.18419 0.002012 0.013674 -5.3e-5 +In 10.25057 4.3483 4.3483 0.002378 0.000818 0.000818 +In 4.3483 10.25057 4.3483 0.000818 0.002378 0.000818 +In 4.3483 4.3483 10.25057 0.000818 0.000818 0.002378 +In 16.09748 10.25227 10.25227 0.005119 -0.003691 -0.003691 +In 10.25227 16.09748 10.25227 -0.003691 0.005119 -0.003691 +In 10.25227 10.25227 16.09748 -0.003691 -0.003691 0.005119 +In 16.09542 7.32242 7.32242 -0.001137 -0.003806 -0.003806 +In 13.1704 13.1704 4.39696 -0.000308 -0.000308 -0.003576 +In 13.1704 4.39696 13.1704 -0.000308 -0.003576 -0.000308 +In 7.32242 16.09542 7.32242 -0.003806 -0.001137 -0.003806 +In 7.32242 7.32242 16.09542 -0.003806 -0.003806 -0.001137 +In 4.39696 13.1704 13.1704 -0.003576 -0.000308 -0.000308 +In 10.24506 7.31832 1.46198 0.000486 -0.001602 0.002308 +In 7.31832 10.24506 1.46198 -0.001602 0.000486 0.002308 +In 10.24506 1.46198 7.31832 0.000486 0.002308 -0.001602 +In 7.31832 1.46198 10.24506 -0.001602 0.002308 0.000486 +In 1.46198 10.24506 7.31832 0.002308 0.000486 -0.001602 +In 1.46198 7.31832 10.24506 0.002308 -0.001602 0.000486 +In 4.38404 4.38404 4.38404 -0.000632 -0.000632 -0.000632 +In 16.09749 13.1717 7.31989 0.003862 -0.001931 -0.002706 +In 13.1717 16.09749 7.31989 -0.001931 0.003862 -0.002706 +In 16.09749 7.31989 13.1717 0.003862 -0.002706 -0.001931 +In 13.1717 7.31989 16.09749 -0.001931 -0.002706 0.003862 +In 7.31989 16.09749 13.1717 -0.002706 0.003862 -0.001931 +In 7.31989 13.1717 16.09749 -0.002706 -0.001931 0.003862 +In 16.09756 10.24833 4.39504 -0.001627 -0.004254 -0.003944 +In 16.09756 4.39504 10.24833 -0.001627 -0.003944 -0.004254 +In 10.24833 16.09756 4.39504 -0.004254 -0.001627 -0.003944 +In 10.24833 4.39504 16.09756 -0.004254 -0.003944 -0.001627 +In 4.39504 16.09756 10.24833 -0.003944 -0.001627 -0.004254 +In 4.39504 10.24833 16.09756 -0.003944 -0.004254 -0.001627 +In 13.17224 10.24796 1.46373 0.002657 -0.00177 0.004009 +In 10.24796 13.17224 1.46373 -0.00177 0.002657 0.004009 +In 13.17224 1.46373 10.24796 0.002657 0.004009 -0.00177 +In 10.24796 1.46373 13.17224 -0.00177 0.004009 0.002657 +In 1.46373 13.17224 10.24796 0.004009 0.002657 -0.00177 +In 1.46373 10.24796 13.17224 0.004009 -0.00177 0.002657 +In 7.31422 4.38512 1.45156 0.001237 -0.000808 -0.000333 +In 7.31422 1.45156 4.38512 0.001237 -0.000333 -0.000808 +In 4.38512 7.31422 1.45156 -0.000808 0.001237 -0.000333 +In 4.38512 1.45156 7.31422 -0.000808 -0.000333 0.001237 +In 1.45156 7.31422 4.38512 -0.000333 0.001237 -0.000808 +In 1.45156 4.38512 7.31422 -0.000333 -0.000808 0.001237 +In 16.1146 13.18375 13.18375 0.00088 0.003931 0.003931 +In 13.18375 16.1146 13.18375 0.003931 0.00088 0.003931 +In 13.18375 13.18375 16.1146 0.003931 0.003931 0.00088 +In 16.09485 4.38929 4.38929 -0.001129 0.002802 0.002802 +In 4.38929 16.09485 4.38929 0.002802 -0.001129 0.002802 +In 4.38929 4.38929 16.09485 0.002802 0.002802 -0.001129 +In 13.17419 4.39253 1.46251 -0.001207 0.000373 0.002821 +In 13.17419 1.46251 4.39253 -0.001207 0.002821 0.000373 +In 4.39253 13.17419 1.46251 0.000373 -0.001207 0.002821 +In 1.46251 13.17419 4.39253 0.002821 -0.001207 0.000373 +In 4.39253 1.46251 13.17419 0.000373 0.002821 -0.001207 +In 1.46251 4.39253 13.17419 0.002821 0.000373 -0.001207 +In 16.11586 16.11586 10.25326 0.000201 0.000201 0.004375 +In 16.11586 10.25326 16.11586 0.000201 0.004375 0.000201 +In 10.25326 16.11586 16.11586 0.004375 0.000201 0.000201 +In 16.09781 7.31613 1.45942 -0.000551 0.005367 0.002499 +In 16.09781 1.45942 7.31613 -0.000551 0.002499 0.005367 +In 7.31613 16.09781 1.45942 0.005367 -0.000551 0.002499 +In 1.45942 16.09781 7.31613 0.002499 -0.000551 0.005367 +In 7.31613 1.45942 16.09781 0.005367 0.002499 -0.000551 +In 1.45942 7.31613 16.09781 0.002499 0.005367 -0.000551 +In 10.25022 1.45581 1.45581 0.000656 -0.000535 -0.000535 +In 1.45581 10.25022 1.45581 -0.000535 0.000656 -0.000535 +In 1.45581 1.45581 10.25022 -0.000535 -0.000535 0.000656 +In 16.09829 16.09829 4.39325 0.001035 0.001035 -0.000219 +In 16.09829 4.39325 16.09829 0.001035 -0.000219 0.001035 +In 16.10234 13.17659 1.47231 0.001152 0.001123 -0.000861 +In 4.39325 16.09829 16.09829 -0.000219 0.001035 0.001035 +In 13.17659 16.10234 1.47231 0.001123 0.001152 -0.000861 +In 16.10234 1.47231 13.17659 0.001152 -0.000861 0.001123 +In 13.17659 1.47231 16.10234 0.001123 -0.000861 0.001152 +In 1.47231 16.10234 13.17659 -0.000861 0.001152 0.001123 +In 1.47231 13.17659 16.10234 -0.000861 0.001123 0.001152 +In 4.38888 1.46122 1.46122 0.001583 0.000668 0.000668 +In 1.46122 4.38888 1.46122 0.000668 0.001583 0.000668 +In 1.46122 1.46122 4.38888 0.000668 0.000668 0.001583 +In 16.1045 16.1045 16.1045 0.001556 0.001556 0.001556 +In 16.09894 1.4656 1.4656 0.000827 0.001229 0.001229 +In 1.4656 16.09894 1.4656 0.001229 0.000827 0.001229 +In 1.4656 1.4656 16.09894 0.001229 0.001229 0.000827 +P 11.76717 11.76717 8.81763 0.004438 0.004438 -0.037545 +P 11.76717 8.81763 11.76717 0.004438 -0.037545 0.004438 +P 8.81763 11.76717 11.76717 -0.037545 0.004438 0.004438 +P 11.72031 8.78184 5.84826 0.025446 -0.007118 -0.029785 +P 11.72031 5.84826 8.78184 0.025446 -0.029785 -0.007118 +P 8.78184 11.72031 5.84826 -0.007118 0.025446 -0.029785 +P 8.78184 5.84826 11.72031 -0.007118 -0.029785 0.025446 +P 5.84826 11.72031 8.78184 -0.029785 0.025446 -0.007118 +P 5.84826 8.78184 11.72031 -0.029785 -0.007118 0.025446 +P 8.75632 5.7878 5.7878 -0.010174 -0.009276 -0.009276 +P 5.7878 8.75632 5.7878 -0.009276 -0.010174 -0.009276 +P 5.7878 5.7878 8.75632 -0.009276 -0.009276 -0.010174 +P 14.63598 8.78715 8.78715 -0.002645 0.003143 0.003143 +P 8.78715 14.63598 8.78715 0.003143 -0.002645 0.003143 +P 8.78715 8.78715 14.63598 0.003143 0.003143 -0.002645 +P 8.77965 8.77965 2.92598 0.002018 0.002018 0.001879 +P 8.77965 2.92598 8.77965 0.002018 0.001879 0.002018 +P 2.92598 8.77965 8.77965 0.001879 0.002018 0.002018 +P 14.65326 11.72455 11.72455 -0.004225 -0.005507 -0.005507 +P 11.72455 14.65326 11.72455 -0.005507 -0.004225 -0.005507 +P 11.72455 11.72455 14.65326 -0.005507 -0.005507 -0.004225 +P 14.6313 11.70546 5.86033 -0.0032 0.003198 0.004205 +P 11.70546 14.6313 5.86033 0.003198 -0.0032 0.004205 +P 14.6313 5.86033 11.70546 -0.0032 0.004205 0.003198 +P 11.70546 5.86033 14.6313 0.003198 0.004205 -0.0032 +P 5.86033 14.6313 11.70546 0.004205 -0.0032 0.003198 +P 5.86033 11.70546 14.6313 0.004205 0.003198 -0.0032 +P 14.63582 5.85602 5.85602 -0.001344 -0.001798 -0.001798 +P 11.70828 11.70828 2.92904 -0.000969 -0.000969 0.00203 +P 11.70828 2.92904 11.70828 -0.000969 0.00203 -0.000969 +P 5.85602 14.63582 5.85602 -0.001798 -0.001344 -0.001798 +P 5.85602 5.85602 14.63582 -0.001798 -0.001798 -0.001344 +P 2.92904 11.70828 11.70828 0.00203 -0.000969 -0.000969 +P 11.70955 5.85464 2.92618 0.001909 0.001258 0.000615 +P 11.70955 2.92618 5.85464 0.001909 0.000615 0.001258 +P 5.85464 11.70955 2.92618 0.001258 0.001909 0.000615 +P 2.92618 11.70955 5.85464 0.000615 0.001909 0.001258 +P 5.85464 2.92618 11.70955 0.001258 0.000615 0.001909 +P 2.92618 5.85464 11.70955 0.000615 0.001258 0.001909 +P 5.8415 5.8415 2.90896 0.0014 0.0014 0.003782 +P 5.8415 2.90896 5.8415 0.0014 0.003782 0.0014 +P 2.90896 5.8415 5.8415 0.003782 0.0014 0.0014 +P 14.66635 14.66635 8.78011 -0.008214 -0.008214 -0.002791 +P 14.66635 8.78011 14.66635 -0.008214 -0.002791 -0.008214 +P 8.78011 14.66635 14.66635 -0.002791 -0.008214 -0.008214 +P 14.64355 8.78704 2.92043 0.002948 -0.004118 -0.003978 +P 14.64355 2.92043 8.78704 0.002948 -0.003978 -0.004118 +P 8.78704 14.64355 2.92043 -0.004118 0.002948 -0.003978 +P 8.78704 2.92043 14.64355 -0.004118 -0.003978 0.002948 +P 2.92043 14.64355 8.78704 -0.003978 0.002948 -0.004118 +P 2.92043 8.78704 14.64355 -0.003978 -0.004118 0.002948 +P 8.76933 2.90249 2.90249 0.000526 0.001238 0.001238 +P 2.90249 8.76933 2.90249 0.001238 0.000526 0.001238 +P 2.90249 2.90249 8.76933 0.001238 0.001238 0.000526 +P 0.0011 11.70973 8.7831 -0.000536 0.000298 0.001787 +P 0.0011 8.7831 11.70973 -0.000536 0.001787 0.000298 +P 11.70973 0.0011 8.7831 0.000298 -0.000536 0.001787 +P 8.7831 0.0011 11.70973 0.001787 -0.000536 0.000298 +P 11.70973 8.7831 0.0011 0.000298 0.001787 -0.000536 +P 8.7831 11.70973 0.0011 0.001787 0.000298 -0.000536 +P 17.56016 8.78124 5.85481 -0.000444 0.001156 0.001572 +P 17.56016 5.85481 8.78124 -0.000444 0.001572 0.001156 +P 8.78124 17.56016 5.85481 0.001156 -0.000444 0.001572 +P 5.85481 17.56016 8.78124 0.001572 -0.000444 0.001156 +P 8.78124 5.85481 17.56016 0.001156 0.001572 -0.000444 +P 5.85481 8.78124 17.56016 0.001572 0.001156 -0.000444 +P 14.64309 14.64309 14.64309 -0.002224 -0.002224 -0.002224 +P 14.63499 14.63499 2.93392 -0.001024 -0.001024 -0.000522 +P 14.63499 2.93392 14.63499 -0.001024 -0.000522 -0.001024 +P 2.93392 14.63499 14.63499 -0.000522 -0.001024 -0.001024 +P 14.63236 2.92746 2.92746 0.000719 -0.000397 -0.000397 +P 2.92746 14.63236 2.92746 -0.000397 0.000719 -0.000397 +P 2.92746 2.92746 14.63236 -0.000397 -0.000397 0.000719 +P 2.92176 2.92176 2.92176 -7.1e-5 -7.1e-5 -7.1e-5 +P 0.01 14.64336 11.71319 -0.002544 -0.003661 -0.000605 +P 0.01 11.71319 14.64336 -0.002544 -0.000605 -0.003661 +P 14.64336 0.01 11.71319 -0.003661 -0.002544 -0.000605 +P 14.64336 11.71319 0.01 -0.003661 -0.000605 -0.002544 +P 11.71319 0.01 14.64336 -0.000605 -0.002544 -0.003661 +P 11.71319 14.64336 0.01 -0.000605 -0.003661 -0.002544 +P 17.56014 14.63377 5.85463 0.000129 0.000618 2.2e-5 +P 14.63377 17.56014 5.85463 0.000618 0.000129 2.2e-5 +P 17.56014 5.85463 14.63377 0.000129 2.2e-5 0.000618 +P 14.63377 5.85463 17.56014 0.000618 2.2e-5 0.000129 +P 0.00216 11.70922 2.93087 -0.001419 0.000898 0.000687 +P 5.85463 17.56014 14.63377 2.2e-5 0.000129 0.000618 +P 5.85463 14.63377 17.56014 2.2e-5 0.000618 0.000129 +P 11.70922 0.00216 2.93087 0.000898 -0.001419 0.000687 +P 0.00216 2.93087 11.70922 -0.001419 0.000687 0.000898 +P 11.70922 2.93087 0.00216 0.000898 0.000687 -0.001419 +P 17.55456 5.84965 2.92213 0.000518 -0.001227 -0.000242 +P 2.93087 0.00216 11.70922 0.000687 -0.001419 0.000898 +P 17.55456 2.92213 5.84965 0.000518 -0.000242 -0.001227 +P 2.93087 11.70922 0.00216 0.000687 0.000898 -0.001419 +P 5.84965 17.55456 2.92213 -0.001227 0.000518 -0.000242 +P 2.92213 17.55456 5.84965 -0.000242 0.000518 -0.001227 +P 5.84965 2.92213 17.55456 -0.001227 -0.000242 0.000518 +P 2.92213 5.84965 17.55456 -0.000242 -0.001227 0.000518 +P 0.00433 0.00433 8.77816 -0.002344 -0.002344 -0.00261 +P 0.00433 8.77816 0.00433 -0.002344 -0.00261 -0.002344 +P 8.77816 0.00433 0.00433 -0.00261 -0.002344 -0.002344 +P 0.00397 0.00397 14.6361 -0.001111 -0.001111 -6.1e-5 +P 0.00397 14.6361 0.00397 -0.001111 -6.1e-5 -0.001111 +P 14.6361 0.00397 0.00397 -6.1e-5 -0.001111 -0.001111 +P 17.56 17.56 2.92718 -8.8e-5 -8.8e-5 -0.001063 +P 17.56 2.92718 17.56 -8.8e-5 -0.001063 -8.8e-5 +P 2.92718 17.56 17.56 -0.001063 -8.8e-5 -8.8e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94231334 stress="-7.14061 0.34006 0.34006 0.34006 -7.14061 0.34006 0.34006 0.34006 -7.14061" pbc="T T T" +In 8.80725 8.80725 8.80725 0.079307 0.079307 0.079307 +In 10.34944 10.34944 10.34944 -0.046117 -0.046117 -0.046117 +In 10.27001 7.20327 7.20327 0.132049 -0.041188 -0.041188 +In 7.20327 10.27001 7.20327 -0.041188 0.132049 -0.041188 +In 7.20327 7.20327 10.27001 -0.041188 -0.041188 0.132049 +In 13.16148 10.25568 7.34039 0.009057 -0.031427 -0.017812 +In 13.16148 7.34039 10.25568 0.009057 -0.017812 -0.031427 +In 10.25568 13.16148 7.34039 -0.031427 0.009057 -0.017812 +In 10.25568 7.34039 13.16148 -0.031427 -0.017812 0.009057 +In 7.34039 13.16148 10.25568 -0.017812 0.009057 -0.031427 +In 7.34039 10.25568 13.16148 -0.017812 -0.031427 0.009057 +In 10.24267 10.24267 4.39312 -0.003742 -0.003742 0.006251 +In 10.24267 4.39312 10.24267 -0.003742 0.006251 -0.003742 +In 4.39312 10.24267 10.24267 0.006251 -0.003742 -0.003742 +In 7.30578 7.30578 4.36624 0.004929 0.004929 -0.003995 +In 7.30578 4.36624 7.30578 0.004929 -0.003995 0.004929 +In 4.36624 7.30578 7.30578 -0.003995 0.004929 0.004929 +In 13.22147 13.22147 10.26389 0.004145 0.004145 0.002674 +In 13.22147 10.26389 13.22147 0.004145 0.002674 0.004145 +In 10.26389 13.22147 13.22147 0.002674 0.004145 0.004145 +In 13.18381 7.31998 4.38119 0.007667 0.011869 -0.004607 +In 13.18381 4.38119 7.31998 0.007667 -0.004607 0.011869 +In 7.31998 13.18381 4.38119 0.011869 0.007667 -0.004607 +In 4.38119 13.18381 7.31998 -0.004607 0.007667 0.011869 +In 7.31998 4.38119 13.18381 0.011869 -0.004607 0.007667 +In 4.38119 7.31998 13.18381 -0.004607 0.011869 0.007667 +In 10.25097 4.34837 4.34837 -0.00412 -0.000161 -0.000161 +In 4.34837 10.25097 4.34837 -0.000161 -0.00412 -0.000161 +In 4.34837 4.34837 10.25097 -0.000161 -0.000161 -0.00412 +In 16.0976 10.25211 10.25211 0.006577 -0.003184 -0.003184 +In 10.25211 16.0976 10.25211 -0.003184 0.006577 -0.003184 +In 10.25211 10.25211 16.0976 -0.003184 -0.003184 0.006577 +In 16.09538 7.32224 7.32224 -0.000946 -0.003132 -0.003132 +In 13.17034 13.17034 4.39683 0.000621 0.000621 -0.003642 +In 13.17034 4.39683 13.17034 0.000621 -0.003642 0.000621 +In 7.32224 16.09538 7.32224 -0.003132 -0.000946 -0.003132 +In 7.32224 7.32224 16.09538 -0.003132 -0.003132 -0.000946 +In 4.39683 13.17034 13.17034 -0.003642 0.000621 0.000621 +In 10.24508 7.31826 1.46212 0.000317 -0.00152 0.001202 +In 7.31826 10.24508 1.46212 -0.00152 0.000317 0.001202 +In 10.24508 1.46212 7.31826 0.000317 0.001202 -0.00152 +In 7.31826 1.46212 10.24508 -0.00152 0.001202 0.000317 +In 1.46212 10.24508 7.31826 0.001202 0.000317 -0.00152 +In 1.46212 7.31826 10.24508 0.001202 -0.00152 0.000317 +In 4.38409 4.38409 4.38409 -0.002132 -0.002132 -0.002132 +In 16.09754 13.17151 7.31971 0.005773 0.000552 -0.001184 +In 13.17151 16.09754 7.31971 0.000552 0.005773 -0.001184 +In 16.09754 7.31971 13.17151 0.005773 -0.001184 0.000552 +In 13.17151 7.31971 16.09754 0.000552 -0.001184 0.005773 +In 7.31971 16.09754 13.17151 -0.001184 0.005773 0.000552 +In 7.31971 13.17151 16.09754 -0.001184 0.000552 0.005773 +In 16.09752 10.2482 4.3949 -0.001954 -0.004819 -0.004052 +In 16.09752 4.3949 10.2482 -0.001954 -0.004052 -0.004819 +In 10.2482 16.09752 4.3949 -0.004819 -0.001954 -0.004052 +In 10.2482 4.3949 16.09752 -0.004819 -0.004052 -0.001954 +In 4.3949 16.09752 10.2482 -0.004052 -0.001954 -0.004819 +In 4.3949 10.2482 16.09752 -0.004052 -0.004819 -0.001954 +In 13.17227 10.24795 1.46388 0.0041 -0.002938 0.003941 +In 10.24795 13.17227 1.46388 -0.002938 0.0041 0.003941 +In 13.17227 1.46388 10.24795 0.0041 0.003941 -0.002938 +In 10.24795 1.46388 13.17227 -0.002938 0.003941 0.0041 +In 1.46388 13.17227 10.24795 0.003941 0.0041 -0.002938 +In 1.46388 10.24795 13.17227 0.003941 -0.002938 0.0041 +In 7.31431 4.38516 1.45157 0.000212 -0.002197 -0.000847 +In 7.31431 1.45157 4.38516 0.000212 -0.000847 -0.002197 +In 4.38516 7.31431 1.45157 -0.002197 0.000212 -0.000847 +In 4.38516 1.45157 7.31431 -0.002197 -0.000847 0.000212 +In 1.45157 7.31431 4.38516 -0.000847 0.000212 -0.002197 +In 1.45157 4.38516 7.31431 -0.000847 -0.002197 0.000212 +In 16.11458 13.18392 13.18392 0.002091 0.003613 0.003613 +In 13.18392 16.11458 13.18392 0.003613 0.002091 0.003613 +In 13.18392 13.18392 16.11458 0.003613 0.003613 0.002091 +In 16.09471 4.3895 4.3895 0.000899 0.000686 0.000686 +In 4.3895 16.09471 4.3895 0.000686 0.000899 0.000686 +In 4.3895 4.3895 16.09471 0.000686 0.000686 0.000899 +In 13.17406 4.39256 1.4627 0.000453 -4.8e-5 0.00097 +In 13.17406 1.4627 4.39256 0.000453 0.00097 -4.8e-5 +In 4.39256 13.17406 1.4627 -4.8e-5 0.000453 0.00097 +In 1.4627 13.17406 4.39256 0.00097 0.000453 -4.8e-5 +In 4.39256 1.4627 13.17406 -4.8e-5 0.00097 0.000453 +In 1.4627 4.39256 13.17406 0.00097 -4.8e-5 0.000453 +In 16.11592 16.11592 10.25372 -0.000473 -0.000473 -0.001559 +In 16.11592 10.25372 16.11592 -0.000473 -0.001559 -0.000473 +In 10.25372 16.11592 16.11592 -0.001559 -0.000473 -0.000473 +In 16.09772 7.31639 1.45956 0.000955 0.004383 0.001675 +In 16.09772 1.45956 7.31639 0.000955 0.001675 0.004383 +In 7.31639 16.09772 1.45956 0.004383 0.000955 0.001675 +In 1.45956 16.09772 7.31639 0.001675 0.000955 0.004383 +In 7.31639 1.45956 16.09772 0.004383 0.001675 0.000955 +In 1.45956 7.31639 16.09772 0.001675 0.004383 0.000955 +In 10.25044 1.45582 1.45582 -0.003589 -0.001111 -0.001111 +In 1.45582 10.25044 1.45582 -0.001111 -0.003589 -0.001111 +In 1.45582 1.45582 10.25044 -0.001111 -0.001111 -0.003589 +In 16.09835 16.09835 4.39328 0.000617 0.000617 -0.000879 +In 16.09835 4.39328 16.09835 0.000617 -0.000879 0.000617 +In 16.10243 13.17665 1.47228 9.6e-5 0.000662 -0.000778 +In 4.39328 16.09835 16.09835 -0.000879 0.000617 0.000617 +In 13.17665 16.10243 1.47228 0.000662 9.6e-5 -0.000778 +In 16.10243 1.47228 13.17665 9.6e-5 -0.000778 0.000662 +In 13.17665 1.47228 16.10243 0.000662 -0.000778 9.6e-5 +In 1.47228 16.10243 13.17665 -0.000778 9.6e-5 0.000662 +In 1.47228 13.17665 16.10243 -0.000778 0.000662 9.6e-5 +In 4.38901 1.46125 1.46125 -8.7e-5 0.000455 0.000455 +In 1.46125 4.38901 1.46125 0.000455 -8.7e-5 0.000455 +In 1.46125 1.46125 4.38901 0.000455 0.000455 -8.7e-5 +In 16.10458 16.10458 16.10458 0.00095 0.00095 0.00095 +In 16.09898 1.46569 1.46569 0.000712 0.000333 0.000333 +In 1.46569 16.09898 1.46569 0.000333 0.000712 0.000333 +In 1.46569 1.46569 16.09898 0.000333 0.000333 0.000712 +P 11.7656 11.7656 8.81726 0.036611 0.036611 -0.058349 +P 11.7656 8.81726 11.7656 0.036611 -0.058349 0.036611 +P 8.81726 11.7656 11.7656 -0.058349 0.036611 0.036611 +P 11.72078 8.78117 5.84773 0.035025 0.001402 -0.041056 +P 11.72078 5.84773 8.78117 0.035025 -0.041056 0.001402 +P 8.78117 11.72078 5.84773 0.001402 0.035025 -0.041056 +P 8.78117 5.84773 11.72078 0.001402 -0.041056 0.035025 +P 5.84773 11.72078 8.78117 -0.041056 0.035025 0.001402 +P 5.84773 8.78117 11.72078 -0.041056 0.001402 0.035025 +P 8.75598 5.78802 5.78802 -0.010458 -0.019731 -0.019731 +P 5.78802 8.75598 5.78802 -0.019731 -0.010458 -0.019731 +P 5.78802 5.78802 8.75598 -0.019731 -0.019731 -0.010458 +P 14.63601 8.78737 8.78737 -0.005292 0.00114 0.00114 +P 8.78737 14.63601 8.78737 0.00114 -0.005292 0.00114 +P 8.78737 8.78737 14.63601 0.00114 0.00114 -0.005292 +P 8.77964 8.77964 2.92591 0.003682 0.003682 0.004539 +P 8.77964 2.92591 8.77964 0.003682 0.004539 0.003682 +P 2.92591 8.77964 8.77964 0.004539 0.003682 0.003682 +P 14.6529 11.72437 11.72437 7.0e-6 -0.005705 -0.005705 +P 11.72437 14.6529 11.72437 -0.005705 7.0e-6 -0.005705 +P 11.72437 11.72437 14.6529 -0.005705 -0.005705 7.0e-6 +P 14.63134 11.70567 5.86058 -0.00644 0.001395 0.00243 +P 11.70567 14.63134 5.86058 0.001395 -0.00644 0.00243 +P 14.63134 5.86058 11.70567 -0.00644 0.00243 0.001395 +P 11.70567 5.86058 14.63134 0.001395 0.00243 -0.00644 +P 5.86058 14.63134 11.70567 0.00243 -0.00644 0.001395 +P 5.86058 11.70567 14.63134 0.00243 0.001395 -0.00644 +P 14.63604 5.85591 5.85591 -0.006852 -0.000733 -0.000733 +P 11.70831 11.70831 2.92902 -0.002088 -0.002088 0.003677 +P 11.70831 2.92902 11.70831 -0.002088 0.003677 -0.002088 +P 5.85591 14.63604 5.85591 -0.000733 -0.006852 -0.000733 +P 5.85591 5.85591 14.63604 -0.000733 -0.000733 -0.006852 +P 2.92902 11.70831 11.70831 0.003677 -0.002088 -0.002088 +P 11.70953 5.85456 2.9261 0.003724 0.003875 0.002614 +P 11.70953 2.9261 5.85456 0.003724 0.002614 0.003875 +P 5.85456 11.70953 2.9261 0.003875 0.003724 0.002614 +P 2.9261 11.70953 5.85456 0.002614 0.003724 0.003875 +P 5.85456 2.9261 11.70953 0.003875 0.002614 0.003724 +P 2.9261 5.85456 11.70953 0.002614 0.003875 0.003724 +P 5.84144 5.84144 2.909 0.003725 0.003725 0.005703 +P 5.84144 2.909 5.84144 0.003725 0.005703 0.003725 +P 2.909 5.84144 5.84144 0.005703 0.003725 0.003725 +P 14.66592 14.66592 8.77995 -0.005794 -0.005794 -0.001639 +P 14.66592 8.77995 14.66592 -0.005794 -0.001639 -0.005794 +P 8.77995 14.66592 14.66592 -0.001639 -0.005794 -0.005794 +P 14.64372 8.78688 2.92028 0.001756 -0.00391 -0.003992 +P 14.64372 2.92028 8.78688 0.001756 -0.003992 -0.00391 +P 8.78688 14.64372 2.92028 -0.00391 0.001756 -0.003992 +P 8.78688 2.92028 14.64372 -0.00391 -0.003992 0.001756 +P 2.92028 14.64372 8.78688 -0.003992 0.001756 -0.00391 +P 2.92028 8.78688 14.64372 -0.003992 -0.00391 0.001756 +P 8.76921 2.90257 2.90257 0.00344 0.000457 0.000457 +P 2.90257 8.76921 2.90257 0.000457 0.00344 0.000457 +P 2.90257 2.90257 8.76921 0.000457 0.000457 0.00344 +P 0.00102 11.70975 8.78318 0.000608 -4.4e-5 0.001479 +P 0.00102 8.78318 11.70975 0.000608 0.001479 -4.4e-5 +P 11.70975 0.00102 8.78318 -4.4e-5 0.000608 0.001479 +P 8.78318 0.00102 11.70975 0.001479 0.000608 -4.4e-5 +P 11.70975 8.78318 0.00102 -4.4e-5 0.001479 0.000608 +P 8.78318 11.70975 0.00102 0.001479 -4.4e-5 0.000608 +P 17.56017 8.78126 5.85483 -0.000957 0.001749 0.002332 +P 17.56017 5.85483 8.78126 -0.000957 0.002332 0.001749 +P 8.78126 17.56017 5.85483 0.001749 -0.000957 0.002332 +P 5.85483 17.56017 8.78126 0.002332 -0.000957 0.001749 +P 8.78126 5.85483 17.56017 0.001749 0.002332 -0.000957 +P 5.85483 8.78126 17.56017 0.002332 0.001749 -0.000957 +P 14.64296 14.64296 14.64296 -0.001308 -0.001308 -0.001308 +P 14.63494 14.63494 2.93391 -0.000598 -0.000598 -0.00055 +P 14.63494 2.93391 14.63494 -0.000598 -0.00055 -0.000598 +P 2.93391 14.63494 14.63494 -0.00055 -0.000598 -0.000598 +P 14.6324 2.92738 2.92738 0.00046 0.000942 0.000942 +P 2.92738 14.6324 2.92738 0.000942 0.00046 0.000942 +P 2.92738 2.92738 14.6324 0.000942 0.000942 0.00046 +P 2.92174 2.92174 2.92174 0.000317 0.000317 0.000317 +P 0.00985 14.6433 11.71308 -0.001418 -0.005124 0.00113 +P 0.00985 11.71308 14.6433 -0.001418 0.00113 -0.005124 +P 14.6433 0.00985 11.71308 -0.005124 -0.001418 0.00113 +P 14.6433 11.71308 0.00985 -0.005124 0.00113 -0.001418 +P 11.71308 0.00985 14.6433 0.00113 -0.001418 -0.005124 +P 11.71308 14.6433 0.00985 0.00113 -0.005124 -0.001418 +P 17.56009 14.63386 5.85463 0.001078 -0.000693 0.000201 +P 14.63386 17.56009 5.85463 -0.000693 0.001078 0.000201 +P 17.56009 5.85463 14.63386 0.001078 0.000201 -0.000693 +P 14.63386 5.85463 17.56009 -0.000693 0.000201 0.001078 +P 0.00213 11.70921 2.93084 -0.001931 0.001881 0.00187 +P 5.85463 17.56009 14.63386 0.000201 0.001078 -0.000693 +P 5.85463 14.63386 17.56009 0.000201 -0.000693 0.001078 +P 11.70921 0.00213 2.93084 0.001881 -0.001931 0.00187 +P 0.00213 2.93084 11.70921 -0.001931 0.00187 0.001881 +P 11.70921 2.93084 0.00213 0.001881 0.00187 -0.001931 +P 17.55464 5.84953 2.92207 -0.000673 0.000245 0.000807 +P 2.93084 0.00213 11.70921 0.00187 -0.001931 0.001881 +P 17.55464 2.92207 5.84953 -0.000673 0.000807 0.000245 +P 2.93084 11.70921 0.00213 0.00187 0.001881 -0.001931 +P 5.84953 17.55464 2.92207 0.000245 -0.000673 0.000807 +P 2.92207 17.55464 5.84953 0.000807 -0.000673 0.000245 +P 5.84953 2.92207 17.55464 0.000245 0.000807 -0.000673 +P 2.92207 5.84953 17.55464 0.000807 0.000245 -0.000673 +P 0.00426 0.00426 8.77793 -0.002903 -0.002903 0.000232 +P 0.00426 8.77793 0.00426 -0.002903 0.000232 -0.002903 +P 8.77793 0.00426 0.00426 0.000232 -0.002903 -0.002903 +P 0.0039 0.0039 14.63605 -0.00043 -0.00043 0.000942 +P 0.0039 14.63605 0.0039 -0.00043 0.000942 -0.00043 +P 14.63605 0.0039 0.0039 0.000942 -0.00043 -0.00043 +P 17.55997 17.55997 2.9271 0.00044 0.00044 -0.000284 +P 17.55997 2.9271 17.55997 0.00044 -0.000284 0.00044 +P 2.9271 17.55997 17.55997 -0.000284 0.00044 0.00044 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94806815 stress="-7.14016 0.32773 0.32773 0.32773 -7.14016 0.32773 0.32773 0.32773 -7.14016" pbc="T T T" +In 8.80973 8.80973 8.80973 0.031766 0.031766 0.031766 +In 10.35025 10.35025 10.35025 -0.025607 -0.025607 -0.025607 +In 10.27872 7.19992 7.19992 0.066936 -0.017644 -0.017644 +In 7.19992 10.27872 7.19992 -0.017644 0.066936 -0.017644 +In 7.19992 7.19992 10.27872 -0.017644 -0.017644 0.066936 +In 13.16198 10.25383 7.33922 0.01015 -0.017712 -0.012815 +In 13.16198 7.33922 10.25383 0.01015 -0.012815 -0.017712 +In 10.25383 13.16198 7.33922 -0.017712 0.01015 -0.012815 +In 10.25383 7.33922 13.16198 -0.017712 -0.012815 0.01015 +In 7.33922 13.16198 10.25383 -0.012815 0.01015 -0.017712 +In 7.33922 10.25383 13.16198 -0.012815 -0.017712 0.01015 +In 10.24249 10.24249 4.39358 -0.003048 -0.003048 -0.001338 +In 10.24249 4.39358 10.24249 -0.003048 -0.001338 -0.003048 +In 4.39358 10.24249 10.24249 -0.001338 -0.003048 -0.003048 +In 7.30609 7.30609 4.36608 0.004541 0.004541 -0.003094 +In 7.30609 4.36608 7.30609 0.004541 -0.003094 0.004541 +In 4.36608 7.30609 7.30609 -0.003094 0.004541 0.004541 +In 13.22181 13.22181 10.26429 -9.5e-5 -9.5e-5 -0.00257 +In 13.22181 10.26429 13.22181 -9.5e-5 -0.00257 -9.5e-5 +In 10.26429 13.22181 13.22181 -0.00257 -9.5e-5 -9.5e-5 +In 13.18415 7.32077 4.38103 0.015424 -0.001325 -0.015028 +In 13.18415 4.38103 7.32077 0.015424 -0.015028 -0.001325 +In 7.32077 13.18415 4.38103 -0.001325 0.015424 -0.015028 +In 4.38103 13.18415 7.32077 -0.015028 0.015424 -0.001325 +In 7.32077 4.38103 13.18415 -0.001325 -0.015028 0.015424 +In 4.38103 7.32077 13.18415 -0.015028 -0.001325 0.015424 +In 10.25083 4.34838 4.34838 -0.000756 -0.002587 -0.002587 +In 4.34838 10.25083 4.34838 -0.002587 -0.000756 -0.002587 +In 4.34838 4.34838 10.25083 -0.002587 -0.002587 -0.000756 +In 16.09799 10.2519 10.2519 0.004253 -0.001461 -0.001461 +In 10.2519 16.09799 10.2519 -0.001461 0.004253 -0.001461 +In 10.2519 10.2519 16.09799 -0.001461 -0.001461 0.004253 +In 16.09531 7.32203 7.32203 -0.001577 -0.001708 -0.001708 +In 13.17036 13.17036 4.3966 0.00035 0.00035 -0.001568 +In 13.17036 4.3966 13.17036 0.00035 -0.001568 0.00035 +In 7.32203 16.09531 7.32203 -0.001708 -0.001577 -0.001708 +In 7.32203 7.32203 16.09531 -0.001708 -0.001708 -0.001577 +In 4.3966 13.17036 13.17036 -0.001568 0.00035 0.00035 +In 10.2451 7.31817 1.46221 0.001583 -0.00076 0.001109 +In 7.31817 10.2451 1.46221 -0.00076 0.001583 0.001109 +In 10.2451 1.46221 7.31817 0.001583 0.001109 -0.00076 +In 7.31817 1.46221 10.2451 -0.00076 0.001109 0.001583 +In 1.46221 10.2451 7.31817 0.001109 0.001583 -0.00076 +In 1.46221 7.31817 10.2451 0.001109 -0.00076 0.001583 +In 4.38398 4.38398 4.38398 -0.000292 -0.000292 -0.000292 +In 16.09787 13.17149 7.31961 0.002269 0.000135 -0.000604 +In 13.17149 16.09787 7.31961 0.000135 0.002269 -0.000604 +In 16.09787 7.31961 13.17149 0.002269 -0.000604 0.000135 +In 13.17149 7.31961 16.09787 0.000135 -0.000604 0.002269 +In 7.31961 16.09787 13.17149 -0.000604 0.002269 0.000135 +In 7.31961 13.17149 16.09787 -0.000604 0.000135 0.002269 +In 16.09741 10.2479 4.39465 -0.003008 0.000598 -0.000613 +In 16.09741 4.39465 10.2479 -0.003008 -0.000613 0.000598 +In 10.2479 16.09741 4.39465 0.000598 -0.003008 -0.000613 +In 10.2479 4.39465 16.09741 0.000598 -0.000613 -0.003008 +In 4.39465 16.09741 10.2479 -0.000613 -0.003008 0.000598 +In 4.39465 10.2479 16.09741 -0.000613 0.000598 -0.003008 +In 13.1725 10.24779 1.46413 0.001613 -0.001009 0.002175 +In 10.24779 13.1725 1.46413 -0.001009 0.001613 0.002175 +In 13.1725 1.46413 10.24779 0.001613 0.002175 -0.001009 +In 10.24779 1.46413 13.1725 -0.001009 0.002175 0.001613 +In 1.46413 13.1725 10.24779 0.002175 0.001613 -0.001009 +In 1.46413 10.24779 13.1725 0.002175 -0.001009 0.001613 +In 7.31434 4.38505 1.45152 1.1e-5 -0.000144 0.000618 +In 7.31434 1.45152 4.38505 1.1e-5 0.000618 -0.000144 +In 4.38505 7.31434 1.45152 -0.000144 1.1e-5 0.000618 +In 4.38505 1.45152 7.31434 -0.000144 0.000618 1.1e-5 +In 1.45152 7.31434 4.38505 0.000618 1.1e-5 -0.000144 +In 1.45152 4.38505 7.31434 0.000618 -0.000144 1.1e-5 +In 16.11469 13.18415 13.18415 -0.001508 -0.000467 -0.000467 +In 13.18415 16.11469 13.18415 -0.000467 -0.001508 -0.000467 +In 13.18415 13.18415 16.11469 -0.000467 -0.000467 -0.001508 +In 16.09473 4.38958 4.38958 0.000162 0.000137 0.000137 +In 4.38958 16.09473 4.38958 0.000137 0.000162 0.000137 +In 4.38958 4.38958 16.09473 0.000137 0.000137 0.000162 +In 13.17406 4.39257 1.4628 0.000159 0.000367 0.000718 +In 13.17406 1.4628 4.39257 0.000159 0.000718 0.000367 +In 4.39257 13.17406 1.4628 0.000367 0.000159 0.000718 +In 1.4628 13.17406 4.39257 0.000718 0.000159 0.000367 +In 4.39257 1.4628 13.17406 0.000367 0.000718 0.000159 +In 1.4628 4.39257 13.17406 0.000718 0.000367 0.000159 +In 16.11591 16.11591 10.25374 -0.00355 -0.00355 -0.003619 +In 16.11591 10.25374 16.11591 -0.00355 -0.003619 -0.00355 +In 10.25374 16.11591 16.11591 -0.003619 -0.00355 -0.00355 +In 16.09775 7.31668 1.45968 0.002051 0.000547 -0.001254 +In 16.09775 1.45968 7.31668 0.002051 -0.001254 0.000547 +In 7.31668 16.09775 1.45968 0.000547 0.002051 -0.001254 +In 1.45968 16.09775 7.31668 -0.001254 0.002051 0.000547 +In 7.31668 1.45968 16.09775 0.000547 -0.001254 0.002051 +In 1.45968 7.31668 16.09775 -0.001254 0.000547 0.002051 +In 10.25029 1.45576 1.45576 -0.001692 -0.00132 -0.00132 +In 1.45576 10.25029 1.45576 -0.00132 -0.001692 -0.00132 +In 1.45576 1.45576 10.25029 -0.00132 -0.00132 -0.001692 +In 16.0984 16.0984 4.39323 -5.0e-6 -5.0e-6 -0.000257 +In 16.0984 4.39323 16.0984 -5.0e-6 -0.000257 -5.0e-6 +In 16.10246 13.1767 1.47223 -0.000687 -0.000231 -0.000966 +In 4.39323 16.0984 16.0984 -0.000257 -5.0e-6 -5.0e-6 +In 13.1767 16.10246 1.47223 -0.000231 -0.000687 -0.000966 +In 16.10246 1.47223 13.1767 -0.000687 -0.000966 -0.000231 +In 13.1767 1.47223 16.10246 -0.000231 -0.000966 -0.000687 +In 1.47223 16.10246 13.1767 -0.000966 -0.000687 -0.000231 +In 1.47223 13.1767 16.10246 -0.000966 -0.000231 -0.000687 +In 4.38904 1.46128 1.46128 -3.2e-5 6.5e-5 6.5e-5 +In 1.46128 4.38904 1.46128 6.5e-5 -3.2e-5 6.5e-5 +In 1.46128 1.46128 4.38904 6.5e-5 6.5e-5 -3.2e-5 +In 16.10465 16.10465 16.10465 8.0e-5 8.0e-5 8.0e-5 +In 16.09902 1.46573 1.46573 0.000107 0.000226 0.000226 +In 1.46573 16.09902 1.46573 0.000226 0.000107 0.000226 +In 1.46573 1.46573 16.09902 0.000226 0.000226 0.000107 +P 11.76727 11.76727 8.81396 0.022121 0.022121 -0.038271 +P 11.76727 8.81396 11.76727 0.022121 -0.038271 0.022121 +P 8.81396 11.76727 11.76727 -0.038271 0.022121 0.022121 +P 11.72281 8.7811 5.84536 0.02783 0.0098 -0.034794 +P 11.72281 5.84536 8.7811 0.02783 -0.034794 0.0098 +P 8.7811 11.72281 5.84536 0.0098 0.02783 -0.034794 +P 8.7811 5.84536 11.72281 0.0098 -0.034794 0.02783 +P 5.84536 11.72281 8.7811 -0.034794 0.02783 0.0098 +P 5.84536 8.7811 11.72281 -0.034794 0.0098 0.02783 +P 8.75532 5.78698 5.78698 0.003879 -0.003624 -0.003624 +P 5.78698 8.75532 5.78698 -0.003624 0.003879 -0.003624 +P 5.78698 5.78698 8.75532 -0.003624 -0.003624 0.003879 +P 14.63573 8.78749 8.78749 0.001272 -0.00295 -0.00295 +P 8.78749 14.63573 8.78749 -0.00295 0.001272 -0.00295 +P 8.78749 8.78749 14.63573 -0.00295 -0.00295 0.001272 +P 8.77984 8.77984 2.92614 0.003267 0.003267 0.00238 +P 8.77984 2.92614 8.77984 0.003267 0.00238 0.003267 +P 2.92614 8.77984 8.77984 0.00238 0.003267 0.003267 +P 14.65282 11.72401 11.72401 0.003315 -0.002796 -0.002796 +P 11.72401 14.65282 11.72401 -0.002796 0.003315 -0.002796 +P 11.72401 11.72401 14.65282 -0.002796 -0.002796 0.003315 +P 14.63099 11.70579 5.86077 -0.000637 -0.002448 -0.002421 +P 11.70579 14.63099 5.86077 -0.002448 -0.000637 -0.002421 +P 14.63099 5.86077 11.70579 -0.000637 -0.002421 -0.002448 +P 11.70579 5.86077 14.63099 -0.002448 -0.002421 -0.000637 +P 5.86077 14.63099 11.70579 -0.002421 -0.000637 -0.002448 +P 5.86077 11.70579 14.63099 -0.002421 -0.002448 -0.000637 +P 14.63572 5.85584 5.85584 -0.006984 7.4e-5 7.4e-5 +P 11.7082 11.7082 2.92922 -0.002934 -0.002934 0.003546 +P 11.7082 2.92922 11.7082 -0.002934 0.003546 -0.002934 +P 5.85584 14.63572 5.85584 7.4e-5 -0.006984 7.4e-5 +P 5.85584 5.85584 14.63572 7.4e-5 7.4e-5 -0.006984 +P 2.92922 11.7082 11.7082 0.003546 -0.002934 -0.002934 +P 11.70973 5.85475 2.92623 0.003497 0.003221 0.003666 +P 11.70973 2.92623 5.85475 0.003497 0.003666 0.003221 +P 5.85475 11.70973 2.92623 0.003221 0.003497 0.003666 +P 2.92623 11.70973 5.85475 0.003666 0.003497 0.003221 +P 5.85475 2.92623 11.70973 0.003221 0.003666 0.003497 +P 2.92623 5.85475 11.70973 0.003666 0.003221 0.003497 +P 5.84163 5.84163 2.90932 0.002411 0.002411 0.002007 +P 5.84163 2.90932 5.84163 0.002411 0.002007 0.002411 +P 2.90932 5.84163 5.84163 0.002007 0.002411 0.002411 +P 14.66551 14.66551 8.77983 0.000743 0.000743 -0.001243 +P 14.66551 8.77983 14.66551 0.000743 -0.001243 0.000743 +P 8.77983 14.66551 14.66551 -0.001243 0.000743 0.000743 +P 14.64386 8.78663 2.92003 0.003398 -0.001326 -0.00409 +P 14.64386 2.92003 8.78663 0.003398 -0.00409 -0.001326 +P 8.78663 14.64386 2.92003 -0.001326 0.003398 -0.00409 +P 8.78663 2.92003 14.64386 -0.001326 -0.00409 0.003398 +P 2.92003 14.64386 8.78663 -0.00409 0.003398 -0.001326 +P 2.92003 8.78663 14.64386 -0.00409 -0.001326 0.003398 +P 8.76937 2.90262 2.90262 0.002715 -0.001636 -0.001636 +P 2.90262 8.76937 2.90262 -0.001636 0.002715 -0.001636 +P 2.90262 2.90262 8.76937 -0.001636 -0.001636 0.002715 +P 0.00103 11.70976 8.78328 0.002588 -0.000271 0.000105 +P 0.00103 8.78328 11.70976 0.002588 0.000105 -0.000271 +P 11.70976 0.00103 8.78328 -0.000271 0.002588 0.000105 +P 8.78328 0.00103 11.70976 0.000105 0.002588 -0.000271 +P 11.70976 8.78328 0.00103 -0.000271 0.000105 0.002588 +P 8.78328 11.70976 0.00103 0.000105 -0.000271 0.002588 +P 17.56012 8.78136 5.85497 -0.000646 0.000274 0.000975 +P 17.56012 5.85497 8.78136 -0.000646 0.000975 0.000274 +P 8.78136 17.56012 5.85497 0.000274 -0.000646 0.000975 +P 5.85497 17.56012 8.78136 0.000975 -0.000646 0.000274 +P 8.78136 5.85497 17.56012 0.000274 0.000975 -0.000646 +P 5.85497 8.78136 17.56012 0.000975 0.000274 -0.000646 +P 14.64286 14.64286 14.64286 0.000596 0.000596 0.000596 +P 14.63489 14.63489 2.93388 0.000362 0.000362 -0.00082 +P 14.63489 2.93388 14.63489 0.000362 -0.00082 0.000362 +P 2.93388 14.63489 14.63489 -0.00082 0.000362 0.000362 +P 14.63244 2.92742 2.92742 0.000717 0.000911 0.000911 +P 2.92742 14.63244 2.92742 0.000911 0.000717 0.000911 +P 2.92742 2.92742 14.63244 0.000911 0.000911 0.000717 +P 2.92175 2.92175 2.92175 -9.5e-5 -9.5e-5 -9.5e-5 +P 0.00974 14.643 11.71312 0.000508 -0.0021 0.000392 +P 0.00974 11.71312 14.643 0.000508 0.000392 -0.0021 +P 14.643 0.00974 11.71312 -0.0021 0.000508 0.000392 +P 14.643 11.71312 0.00974 -0.0021 0.000392 0.000508 +P 11.71312 0.00974 14.643 0.000392 0.000508 -0.0021 +P 11.71312 14.643 0.00974 0.000392 -0.0021 0.000508 +P 17.56014 14.63384 5.85464 0.002241 0.000835 -5.9e-5 +P 14.63384 17.56014 5.85464 0.000835 0.002241 -5.9e-5 +P 17.56014 5.85464 14.63384 0.002241 -5.9e-5 0.000835 +P 14.63384 5.85464 17.56014 0.000835 -5.9e-5 0.002241 +P 0.00202 11.70931 2.93094 -0.000696 0.00014 0.000395 +P 5.85464 17.56014 14.63384 -5.9e-5 0.002241 0.000835 +P 5.85464 14.63384 17.56014 -5.9e-5 0.000835 0.002241 +P 11.70931 0.00202 2.93094 0.00014 -0.000696 0.000395 +P 0.00202 2.93094 11.70931 -0.000696 0.000395 0.00014 +P 11.70931 2.93094 0.00202 0.00014 0.000395 -0.000696 +P 17.55462 5.84952 2.9221 -0.000985 0.000854 0.000309 +P 2.93094 0.00202 11.70931 0.000395 -0.000696 0.00014 +P 17.55462 2.9221 5.84952 -0.000985 0.000309 0.000854 +P 2.93094 11.70931 0.00202 0.000395 0.00014 -0.000696 +P 5.84952 17.55462 2.9221 0.000854 -0.000985 0.000309 +P 2.9221 17.55462 5.84952 0.000309 -0.000985 0.000854 +P 5.84952 2.9221 17.55462 0.000854 0.000309 -0.000985 +P 2.9221 5.84952 17.55462 0.000309 0.000854 -0.000985 +P 0.00409 0.00409 8.77789 -0.00155 -0.00155 0.001269 +P 0.00409 8.77789 0.00409 -0.00155 0.001269 -0.00155 +P 8.77789 0.00409 0.00409 0.001269 -0.00155 -0.00155 +P 0.00386 0.00386 14.63609 0.00013 0.00013 0.001026 +P 0.00386 14.63609 0.00386 0.00013 0.001026 0.00013 +P 14.63609 0.00386 0.00386 0.001026 0.00013 0.00013 +P 17.55998 17.55998 2.92707 0.000695 0.000695 0.000129 +P 17.55998 2.92707 17.55998 0.000695 0.000129 0.000695 +P 2.92707 17.55998 17.55998 0.000129 0.000695 0.000695 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95033693 stress="-7.13571 0.31393 0.31393 0.31393 -7.13571 0.31393 0.31393 0.31393 -7.13571" pbc="T T T" +In 8.81245 8.81245 8.81245 -0.018104 -0.018104 -0.018104 +In 10.35115 10.35115 10.35115 -0.005538 -0.005538 -0.005538 +In 10.28833 7.19624 7.19624 -0.005029 0.007755 0.007755 +In 7.19624 10.28833 7.19624 0.007755 -0.005029 0.007755 +In 7.19624 7.19624 10.28833 0.007755 0.007755 -0.005029 +In 13.16252 10.2518 7.33794 0.011351 -0.001803 -0.006669 +In 13.16252 7.33794 10.2518 0.011351 -0.006669 -0.001803 +In 10.2518 13.16252 7.33794 -0.001803 0.011351 -0.006669 +In 10.2518 7.33794 13.16252 -0.001803 -0.006669 0.011351 +In 7.33794 13.16252 10.2518 -0.006669 0.011351 -0.001803 +In 7.33794 10.2518 13.16252 -0.006669 -0.001803 0.011351 +In 10.2423 10.2423 4.39407 -0.002072 -0.002072 -0.011039 +In 10.2423 4.39407 10.2423 -0.002072 -0.011039 -0.002072 +In 4.39407 10.2423 10.2423 -0.011039 -0.002072 -0.002072 +In 7.30643 7.30643 4.3659 0.003959 0.003959 -0.002175 +In 7.30643 4.3659 7.30643 0.003959 -0.002175 0.003959 +In 4.3659 7.30643 7.30643 -0.002175 0.003959 0.003959 +In 13.22218 13.22218 10.26474 -0.005231 -0.005231 -0.008998 +In 13.22218 10.26474 13.22218 -0.005231 -0.008998 -0.005231 +In 10.26474 13.22218 13.22218 -0.008998 -0.005231 -0.005231 +In 13.18452 7.32163 4.38084 0.024304 -0.016568 -0.02676 +In 13.18452 4.38084 7.32163 0.024304 -0.02676 -0.016568 +In 7.32163 13.18452 4.38084 -0.016568 0.024304 -0.02676 +In 4.38084 13.18452 7.32163 -0.02676 0.024304 -0.016568 +In 7.32163 4.38084 13.18452 -0.016568 -0.02676 0.024304 +In 4.38084 7.32163 13.18452 -0.02676 -0.016568 0.024304 +In 10.25068 4.34839 4.34839 0.002751 -0.005139 -0.005139 +In 4.34839 10.25068 4.34839 -0.005139 0.002751 -0.005139 +In 4.34839 4.34839 10.25068 -0.005139 -0.005139 0.002751 +In 16.09842 10.25166 10.25166 0.001546 0.000646 0.000646 +In 10.25166 16.09842 10.25166 0.000646 0.001546 0.000646 +In 10.25166 10.25166 16.09842 0.000646 0.000646 0.001546 +In 16.09525 7.32179 7.32179 -0.002296 4.0e-5 4.0e-5 +In 13.17039 13.17039 4.39635 3.0e-6 3.0e-6 0.001027 +In 13.17039 4.39635 13.17039 3.0e-6 0.001027 3.0e-6 +In 7.32179 16.09525 7.32179 4.0e-5 -0.002296 4.0e-5 +In 7.32179 7.32179 16.09525 4.0e-5 4.0e-5 -0.002296 +In 4.39635 13.17039 13.17039 0.001027 3.0e-6 3.0e-6 +In 10.24512 7.31806 1.46232 0.002991 0.000174 0.000864 +In 7.31806 10.24512 1.46232 0.000174 0.002991 0.000864 +In 10.24512 1.46232 7.31806 0.002991 0.000864 0.000174 +In 7.31806 1.46232 10.24512 0.000174 0.000864 0.002991 +In 1.46232 10.24512 7.31806 0.000864 0.002991 0.000174 +In 1.46232 7.31806 10.24512 0.000864 0.000174 0.002991 +In 4.38386 4.38386 4.38386 0.00175 0.00175 0.00175 +In 16.09824 13.17148 7.31949 -0.002093 -0.000197 0.000401 +In 13.17148 16.09824 7.31949 -0.000197 -0.002093 0.000401 +In 16.09824 7.31949 13.17148 -0.002093 0.000401 -0.000197 +In 13.17148 7.31949 16.09824 -0.000197 0.000401 -0.002093 +In 7.31949 16.09824 13.17148 0.000401 -0.002093 -0.000197 +In 7.31949 13.17148 16.09824 0.000401 -0.000197 -0.002093 +In 16.09728 10.24758 4.39437 -0.004056 0.006849 0.003415 +In 16.09728 4.39437 10.24758 -0.004056 0.003415 0.006849 +In 10.24758 16.09728 4.39437 0.006849 -0.004056 0.003415 +In 10.24758 4.39437 16.09728 0.006849 0.003415 -0.004056 +In 4.39437 16.09728 10.24758 0.003415 -0.004056 0.006849 +In 4.39437 10.24758 16.09728 0.003415 0.006849 -0.004056 +In 13.17275 10.24761 1.46441 -0.001222 0.001212 3.4e-5 +In 10.24761 13.17275 1.46441 0.001212 -0.001222 3.4e-5 +In 13.17275 1.46441 10.24761 -0.001222 3.4e-5 0.001212 +In 10.24761 1.46441 13.17275 0.001212 3.4e-5 -0.001222 +In 1.46441 13.17275 10.24761 3.4e-5 -0.001222 0.001212 +In 1.46441 10.24761 13.17275 3.4e-5 0.001212 -0.001222 +In 7.31438 4.38492 1.45147 -0.000266 0.002209 0.002306 +In 7.31438 1.45147 4.38492 -0.000266 0.002306 0.002209 +In 4.38492 7.31438 1.45147 0.002209 -0.000266 0.002306 +In 4.38492 1.45147 7.31438 0.002209 0.002306 -0.000266 +In 1.45147 7.31438 4.38492 0.002306 -0.000266 0.002209 +In 1.45147 4.38492 7.31438 0.002306 0.002209 -0.000266 +In 16.11482 13.18441 13.18441 -0.005541 -0.005196 -0.005196 +In 13.18441 16.11482 13.18441 -0.005196 -0.005541 -0.005196 +In 13.18441 13.18441 16.11482 -0.005196 -0.005196 -0.005541 +In 16.09475 4.38967 4.38967 -0.000448 -0.00039 -0.00039 +In 4.38967 16.09475 4.38967 -0.00039 -0.000448 -0.00039 +In 4.38967 4.38967 16.09475 -0.00039 -0.00039 -0.000448 +In 13.17406 4.39257 1.46291 -7.9e-5 0.000833 1.8e-5 +In 13.17406 1.46291 4.39257 -7.9e-5 1.8e-5 0.000833 +In 4.39257 13.17406 1.46291 0.000833 -7.9e-5 1.8e-5 +In 1.46291 13.17406 4.39257 1.8e-5 -7.9e-5 0.000833 +In 4.39257 1.46291 13.17406 0.000833 1.8e-5 -7.9e-5 +In 1.46291 4.39257 13.17406 1.8e-5 0.000833 -7.9e-5 +In 16.1159 16.1159 10.25376 -0.006971 -0.006971 -0.005903 +In 16.1159 10.25376 16.1159 -0.006971 -0.005903 -0.006971 +In 10.25376 16.1159 16.1159 -0.005903 -0.006971 -0.006971 +In 16.09778 7.31701 1.45982 0.003294 -0.003716 -0.004528 +In 16.09778 1.45982 7.31701 0.003294 -0.004528 -0.003716 +In 7.31701 16.09778 1.45982 -0.003716 0.003294 -0.004528 +In 1.45982 16.09778 7.31701 -0.004528 0.003294 -0.003716 +In 7.31701 1.45982 16.09778 -0.003716 -0.004528 0.003294 +In 1.45982 7.31701 16.09778 -0.004528 -0.003716 0.003294 +In 10.25013 1.4557 1.4557 0.000685 -0.001434 -0.001434 +In 1.4557 10.25013 1.4557 -0.001434 0.000685 -0.001434 +In 1.4557 1.4557 10.25013 -0.001434 -0.001434 0.000685 +In 16.09845 16.09845 4.39319 -0.000909 -0.000909 0.000609 +In 16.09845 4.39319 16.09845 -0.000909 0.000609 -0.000909 +In 16.10249 13.17675 1.47218 -0.001695 -0.001409 -0.001101 +In 4.39319 16.09845 16.09845 0.000609 -0.000909 -0.000909 +In 13.17675 16.10249 1.47218 -0.001409 -0.001695 -0.001101 +In 16.10249 1.47218 13.17675 -0.001695 -0.001101 -0.001409 +In 13.17675 1.47218 16.10249 -0.001409 -0.001101 -0.001695 +In 1.47218 16.10249 13.17675 -0.001101 -0.001695 -0.001409 +In 1.47218 13.17675 16.10249 -0.001101 -0.001409 -0.001695 +In 4.38907 1.46132 1.46132 -0.000141 -0.000429 -0.000429 +In 1.46132 4.38907 1.46132 -0.000429 -0.000141 -0.000429 +In 1.46132 1.46132 4.38907 -0.000429 -0.000429 -0.000141 +In 16.10473 16.10473 16.10473 -0.001001 -0.001001 -0.001001 +In 16.09907 1.46577 1.46577 -0.000807 -0.000143 -0.000143 +In 1.46577 16.09907 1.46577 -0.000143 -0.000807 -0.000143 +In 1.46577 1.46577 16.09907 -0.000143 -0.000143 -0.000807 +P 11.7691 11.7691 8.81033 0.006541 0.006541 -0.016589 +P 11.7691 8.81033 11.7691 0.006541 -0.016589 0.006541 +P 8.81033 11.7691 11.7691 -0.016589 0.006541 0.006541 +P 11.72505 8.78102 5.84274 0.019977 0.019297 -0.027924 +P 11.72505 5.84274 8.78102 0.019977 -0.027924 0.019297 +P 8.78102 11.72505 5.84274 0.019297 0.019977 -0.027924 +P 8.78102 5.84274 11.72505 0.019297 -0.027924 0.019977 +P 5.84274 11.72505 8.78102 -0.027924 0.019977 0.019297 +P 5.84274 8.78102 11.72505 -0.027924 0.019297 0.019977 +P 8.75461 5.78584 5.78584 0.019852 0.01397 0.01397 +P 5.78584 8.75461 5.78584 0.01397 0.019852 0.01397 +P 5.78584 5.78584 8.75461 0.01397 0.01397 0.019852 +P 14.63541 8.78761 8.78761 0.008458 -0.00747 -0.00747 +P 8.78761 14.63541 8.78761 -0.00747 0.008458 -0.00747 +P 8.78761 8.78761 14.63541 -0.00747 -0.00747 0.008458 +P 8.78006 8.78006 2.9264 0.002867 0.002867 8.5e-5 +P 8.78006 2.9264 8.78006 0.002867 8.5e-5 0.002867 +P 2.9264 8.78006 8.78006 8.5e-5 0.002867 0.002867 +P 14.65273 11.72362 11.72362 0.007021 0.000427 0.000427 +P 11.72362 14.65273 11.72362 0.000427 0.007021 0.000427 +P 11.72362 11.72362 14.65273 0.000427 0.000427 0.007021 +P 14.63061 11.70593 5.86098 0.005717 -0.006706 -0.007752 +P 11.70593 14.63061 5.86098 -0.006706 0.005717 -0.007752 +P 14.63061 5.86098 11.70593 0.005717 -0.007752 -0.006706 +P 11.70593 5.86098 14.63061 -0.006706 -0.007752 0.005717 +P 5.86098 14.63061 11.70593 -0.007752 0.005717 -0.006706 +P 5.86098 11.70593 14.63061 -0.007752 -0.006706 0.005717 +P 14.63536 5.85577 5.85577 -0.007163 0.001006 0.001006 +P 11.70808 11.70808 2.92944 -0.003866 -0.003866 0.003489 +P 11.70808 2.92944 11.70808 -0.003866 0.003489 -0.003866 +P 5.85577 14.63536 5.85577 0.001006 -0.007163 0.001006 +P 5.85577 5.85577 14.63536 0.001006 0.001006 -0.007163 +P 2.92944 11.70808 11.70808 0.003489 -0.003866 -0.003866 +P 11.70995 5.85497 2.92637 0.003296 0.00258 0.004864 +P 11.70995 2.92637 5.85497 0.003296 0.004864 0.00258 +P 5.85497 11.70995 2.92637 0.00258 0.003296 0.004864 +P 2.92637 11.70995 5.85497 0.004864 0.003296 0.00258 +P 5.85497 2.92637 11.70995 0.00258 0.004864 0.003296 +P 2.92637 5.85497 11.70995 0.004864 0.00258 0.003296 +P 5.84184 5.84184 2.90968 0.001005 0.001005 -0.00203 +P 5.84184 2.90968 5.84184 0.001005 -0.00203 0.001005 +P 2.90968 5.84184 5.84184 -0.00203 0.001005 0.001005 +P 14.66505 14.66505 8.77969 0.007968 0.007968 -0.000758 +P 14.66505 8.77969 14.66505 0.007968 -0.000758 0.007968 +P 8.77969 14.66505 14.66505 -0.000758 0.007968 0.007968 +P 14.64401 8.78636 2.91975 0.005236 0.001556 -0.004201 +P 14.64401 2.91975 8.78636 0.005236 -0.004201 0.001556 +P 8.78636 14.64401 2.91975 0.001556 0.005236 -0.004201 +P 8.78636 2.91975 14.64401 0.001556 -0.004201 0.005236 +P 2.91975 14.64401 8.78636 -0.004201 0.005236 0.001556 +P 2.91975 8.78636 14.64401 -0.004201 0.001556 0.005236 +P 8.76955 2.90266 2.90266 0.001958 -0.003927 -0.003927 +P 2.90266 8.76955 2.90266 -0.003927 0.001958 -0.003927 +P 2.90266 2.90266 8.76955 -0.003927 -0.003927 0.001958 +P 0.00105 11.70976 8.78339 0.004813 -0.000501 -0.001358 +P 0.00105 8.78339 11.70976 0.004813 -0.001358 -0.000501 +P 11.70976 0.00105 8.78339 -0.000501 0.004813 -0.001358 +P 8.78339 0.00105 11.70976 -0.001358 0.004813 -0.000501 +P 11.70976 8.78339 0.00105 -0.000501 -0.001358 0.004813 +P 8.78339 11.70976 0.00105 -0.001358 -0.000501 0.004813 +P 17.56006 8.78147 5.85511 -0.000295 -0.001332 -0.000486 +P 17.56006 5.85511 8.78147 -0.000295 -0.000486 -0.001332 +P 8.78147 17.56006 5.85511 -0.001332 -0.000295 -0.000486 +P 5.85511 17.56006 8.78147 -0.000486 -0.000295 -0.001332 +P 8.78147 5.85511 17.56006 -0.001332 -0.000486 -0.000295 +P 5.85511 8.78147 17.56006 -0.000486 -0.001332 -0.000295 +P 14.64275 14.64275 14.64275 0.002727 0.002727 0.002727 +P 14.63484 14.63484 2.93384 0.001437 0.001437 -0.001121 +P 14.63484 2.93384 14.63484 0.001437 -0.001121 0.001437 +P 2.93384 14.63484 14.63484 -0.001121 0.001437 0.001437 +P 14.63248 2.92745 2.92745 0.001037 0.00091 0.00091 +P 2.92745 14.63248 2.92745 0.00091 0.001037 0.00091 +P 2.92745 2.92745 14.63248 0.00091 0.00091 0.001037 +P 2.92177 2.92177 2.92177 -0.000531 -0.000531 -0.000531 +P 0.00962 14.64268 11.71316 0.002656 0.001237 -0.000369 +P 0.00962 11.71316 14.64268 0.002656 -0.000369 0.001237 +P 14.64268 0.00962 11.71316 0.001237 0.002656 -0.000369 +P 14.64268 11.71316 0.00962 0.001237 -0.000369 0.002656 +P 11.71316 0.00962 14.64268 -0.000369 0.002656 0.001237 +P 11.71316 14.64268 0.00962 -0.000369 0.001237 0.002656 +P 17.56019 14.63382 5.85465 0.003565 0.002524 -0.000311 +P 14.63382 17.56019 5.85465 0.002524 0.003565 -0.000311 +P 17.56019 5.85465 14.63382 0.003565 -0.000311 0.002524 +P 14.63382 5.85465 17.56019 0.002524 -0.000311 0.003565 +P 0.00189 11.70942 2.93104 0.000672 -0.001739 -0.001208 +P 5.85465 17.56019 14.63382 -0.000311 0.003565 0.002524 +P 5.85465 14.63382 17.56019 -0.000311 0.002524 0.003565 +P 11.70942 0.00189 2.93104 -0.001739 0.000672 -0.001208 +P 0.00189 2.93104 11.70942 0.000672 -0.001208 -0.001739 +P 11.70942 2.93104 0.00189 -0.001739 -0.001208 0.000672 +P 17.5546 5.84951 2.92213 -0.001327 0.001553 -0.000194 +P 2.93104 0.00189 11.70942 -0.001208 0.000672 -0.001739 +P 17.5546 2.92213 5.84951 -0.001327 -0.000194 0.001553 +P 2.93104 11.70942 0.00189 -0.001208 -0.001739 0.000672 +P 5.84951 17.5546 2.92213 0.001553 -0.001327 -0.000194 +P 2.92213 17.5546 5.84951 -0.000194 -0.001327 0.001553 +P 5.84951 2.92213 17.5546 0.001553 -0.000194 -0.001327 +P 2.92213 5.84951 17.5546 -0.000194 0.001553 -0.001327 +P 0.0039 0.0039 8.77785 -5.5e-5 -5.5e-5 0.00244 +P 0.0039 8.77785 0.0039 -5.5e-5 0.00244 -5.5e-5 +P 8.77785 0.0039 0.0039 0.00244 -5.5e-5 -5.5e-5 +P 0.00381 0.00381 14.63614 0.000758 0.000758 0.001161 +P 0.00381 14.63614 0.00381 0.000758 0.001161 0.000758 +P 14.63614 0.00381 0.00381 0.001161 0.000758 0.000758 +P 17.56 17.56 2.92703 0.00101 0.00101 0.000617 +P 17.56 2.92703 17.56 0.00101 0.000617 0.00101 +P 2.92703 17.56 17.56 0.000617 0.00101 0.00101 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95188012 stress="-7.14675 0.34071 0.34071 0.34071 -7.14675 0.34071 0.34071 0.34071 -7.14675" pbc="T T T" +In 8.81175 8.81175 8.81175 -0.01738 -0.01738 -0.01738 +In 10.35095 10.35095 10.35095 -0.001902 -0.001902 -0.001902 +In 10.28981 7.19606 7.19606 0.011823 0.014095 0.014095 +In 7.19606 10.28981 7.19606 0.014095 0.011823 0.014095 +In 7.19606 7.19606 10.28981 0.014095 0.014095 0.011823 +In 13.16339 10.25129 7.33725 0.008661 -0.000741 -0.006075 +In 13.16339 7.33725 10.25129 0.008661 -0.006075 -0.000741 +In 10.25129 13.16339 7.33725 -0.000741 0.008661 -0.006075 +In 10.25129 7.33725 13.16339 -0.000741 -0.006075 0.008661 +In 7.33725 13.16339 10.25129 -0.006075 0.008661 -0.000741 +In 7.33725 10.25129 13.16339 -0.006075 -0.000741 0.008661 +In 10.24212 10.24212 4.39343 0.00013 0.00013 -0.009251 +In 10.24212 4.39343 10.24212 0.00013 -0.009251 0.00013 +In 4.39343 10.24212 10.24212 -0.009251 0.00013 0.00013 +In 7.30676 7.30676 4.36572 0.002891 0.002891 0.004612 +In 7.30676 4.36572 7.30676 0.002891 0.004612 0.002891 +In 4.36572 7.30676 7.30676 0.004612 0.002891 0.002891 +In 13.2219 13.2219 10.26422 -0.001754 -0.001754 -0.005878 +In 13.2219 10.26422 13.2219 -0.001754 -0.005878 -0.001754 +In 10.26422 13.2219 13.2219 -0.005878 -0.001754 -0.001754 +In 13.18623 7.32068 4.37901 0.016056 -0.008369 -0.017451 +In 13.18623 4.37901 7.32068 0.016056 -0.017451 -0.008369 +In 7.32068 13.18623 4.37901 -0.008369 0.016056 -0.017451 +In 4.37901 13.18623 7.32068 -0.017451 0.016056 -0.008369 +In 7.32068 4.37901 13.18623 -0.008369 -0.017451 0.016056 +In 4.37901 7.32068 13.18623 -0.017451 -0.008369 0.016056 +In 10.25084 4.34804 4.34804 0.000528 -0.001106 -0.001106 +In 4.34804 10.25084 4.34804 -0.001106 0.000528 -0.001106 +In 4.34804 4.34804 10.25084 -0.001106 -0.001106 0.000528 +In 16.0986 10.25166 10.25166 0.002449 -0.00128 -0.00128 +In 10.25166 16.0986 10.25166 -0.00128 0.002449 -0.00128 +In 10.25166 10.25166 16.0986 -0.00128 -0.00128 0.002449 +In 16.09508 7.32175 7.32175 0.001696 -0.002681 -0.002681 +In 13.17039 13.17039 4.39637 -0.000699 -0.000699 -0.000127 +In 13.17039 4.39637 13.17039 -0.000699 -0.000127 -0.000699 +In 7.32175 16.09508 7.32175 -0.002681 0.001696 -0.002681 +In 7.32175 7.32175 16.09508 -0.002681 -0.002681 0.001696 +In 4.39637 13.17039 13.17039 -0.000127 -0.000699 -0.000699 +In 10.24533 7.31805 1.4624 0.00091 -0.000982 0.001247 +In 7.31805 10.24533 1.4624 -0.000982 0.00091 0.001247 +In 10.24533 1.4624 7.31805 0.00091 0.001247 -0.000982 +In 7.31805 1.4624 10.24533 -0.000982 0.001247 0.00091 +In 1.4624 10.24533 7.31805 0.001247 0.00091 -0.000982 +In 1.4624 7.31805 10.24533 0.001247 -0.000982 0.00091 +In 4.38396 4.38396 4.38396 0.001198 0.001198 0.001198 +In 16.09816 13.17146 7.3195 0.000158 -0.001009 -0.00184 +In 13.17146 16.09816 7.3195 -0.001009 0.000158 -0.00184 +In 16.09816 7.3195 13.17146 0.000158 -0.00184 -0.001009 +In 13.17146 7.3195 16.09816 -0.001009 -0.00184 0.000158 +In 7.3195 16.09816 13.17146 -0.00184 0.000158 -0.001009 +In 7.3195 13.17146 16.09816 -0.00184 -0.001009 0.000158 +In 16.09698 10.24798 4.39454 0.001413 0.001564 -0.000394 +In 16.09698 4.39454 10.24798 0.001413 -0.000394 0.001564 +In 10.24798 16.09698 4.39454 0.001564 0.001413 -0.000394 +In 10.24798 4.39454 16.09698 0.001564 -0.000394 0.001413 +In 4.39454 16.09698 10.24798 -0.000394 0.001413 0.001564 +In 4.39454 10.24798 16.09698 -0.000394 0.001564 0.001413 +In 13.17272 10.24766 1.46446 -0.00174 0.002087 0.000944 +In 10.24766 13.17272 1.46446 0.002087 -0.00174 0.000944 +In 13.17272 1.46446 10.24766 -0.00174 0.000944 0.002087 +In 10.24766 1.46446 13.17272 0.002087 0.000944 -0.00174 +In 1.46446 13.17272 10.24766 0.000944 -0.00174 0.002087 +In 1.46446 10.24766 13.17272 0.000944 0.002087 -0.00174 +In 7.31437 4.38505 1.45162 0.000625 0.000411 0.000227 +In 7.31437 1.45162 4.38505 0.000625 0.000227 0.000411 +In 4.38505 7.31437 1.45162 0.000411 0.000625 0.000227 +In 4.38505 1.45162 7.31437 0.000411 0.000227 0.000625 +In 1.45162 7.31437 4.38505 0.000227 0.000625 0.000411 +In 1.45162 4.38505 7.31437 0.000227 0.000411 0.000625 +In 16.11447 13.18411 13.18411 -0.000656 -0.001436 -0.001436 +In 13.18411 16.11447 13.18411 -0.001436 -0.000656 -0.001436 +In 13.18411 13.18411 16.11447 -0.001436 -0.001436 -0.000656 +In 16.09472 4.38966 4.38966 -0.000488 0.001121 0.001121 +In 4.38966 16.09472 4.38966 0.001121 -0.000488 0.001121 +In 4.38966 4.38966 16.09472 0.001121 0.001121 -0.000488 +In 13.17405 4.39263 1.46293 -0.000904 1.1e-5 0.000215 +In 13.17405 1.46293 4.39263 -0.000904 0.000215 1.1e-5 +In 4.39263 13.17405 1.46293 1.1e-5 -0.000904 0.000215 +In 1.46293 13.17405 4.39263 0.000215 -0.000904 1.1e-5 +In 4.39263 1.46293 13.17405 1.1e-5 0.000215 -0.000904 +In 1.46293 4.39263 13.17405 0.000215 1.1e-5 -0.000904 +In 16.11542 16.11542 10.25337 -0.001232 -0.001232 -0.000205 +In 16.11542 10.25337 16.11542 -0.001232 -0.000205 -0.001232 +In 10.25337 16.11542 16.11542 -0.000205 -0.001232 -0.001232 +In 16.09801 7.31682 1.45954 0.003826 -0.000847 -0.003589 +In 16.09801 1.45954 7.31682 0.003826 -0.003589 -0.000847 +In 7.31682 16.09801 1.45954 -0.000847 0.003826 -0.003589 +In 1.45954 16.09801 7.31682 -0.003589 0.003826 -0.000847 +In 7.31682 1.45954 16.09801 -0.000847 -0.003589 0.003826 +In 1.45954 7.31682 16.09801 -0.003589 -0.000847 0.003826 +In 10.25015 1.45559 1.45559 0.001382 -0.002272 -0.002272 +In 1.45559 10.25015 1.45559 -0.002272 0.001382 -0.002272 +In 1.45559 1.45559 10.25015 -0.002272 -0.002272 0.001382 +In 16.0984 16.0984 4.39322 0.000213 0.000213 0.00033 +In 16.0984 4.39322 16.0984 0.000213 0.00033 0.000213 +In 16.10238 13.17667 1.47209 0.0003 -0.000552 -0.000522 +In 4.39322 16.0984 16.0984 0.00033 0.000213 0.000213 +In 13.17667 16.10238 1.47209 -0.000552 0.0003 -0.000522 +In 16.10238 1.47209 13.17667 0.0003 -0.000522 -0.000552 +In 13.17667 1.47209 16.10238 -0.000552 -0.000522 0.0003 +In 1.47209 16.10238 13.17667 -0.000522 0.0003 -0.000552 +In 1.47209 13.17667 16.10238 -0.000522 -0.000552 0.0003 +In 4.38906 1.4613 1.4613 0.000731 -9.5e-5 -9.5e-5 +In 1.4613 4.38906 1.4613 -9.5e-5 0.000731 -9.5e-5 +In 1.4613 1.4613 4.38906 -9.5e-5 -9.5e-5 0.000731 +In 16.10468 16.10468 16.10468 0.000597 0.000597 0.000597 +In 16.09903 1.46577 1.46577 0.000197 0.000292 0.000292 +In 1.46577 16.09903 1.46577 0.000292 0.000197 0.000292 +In 1.46577 1.46577 16.09903 0.000292 0.000292 0.000197 +P 11.76989 11.76989 8.80853 -0.002905 -0.002905 -0.007847 +P 11.76989 8.80853 11.76989 -0.002905 -0.007847 -0.002905 +P 8.80853 11.76989 11.76989 -0.007847 -0.002905 -0.002905 +P 11.72682 8.7823 5.84036 0.013906 0.001097 -0.018104 +P 11.72682 5.84036 8.7823 0.013906 -0.018104 0.001097 +P 8.7823 11.72682 5.84036 0.001097 0.013906 -0.018104 +P 8.7823 5.84036 11.72682 0.001097 -0.018104 0.013906 +P 5.84036 11.72682 8.7823 -0.018104 0.013906 0.001097 +P 5.84036 8.7823 11.72682 -0.018104 0.001097 0.013906 +P 8.7558 5.78656 5.78656 0.011928 0.006858 0.006858 +P 5.78656 8.7558 5.78656 0.006858 0.011928 0.006858 +P 5.78656 5.78656 8.7558 0.006858 0.006858 0.011928 +P 14.63592 8.78713 8.78713 0.005721 -0.0023 -0.0023 +P 8.78713 14.63592 8.78713 -0.0023 0.005721 -0.0023 +P 8.78713 8.78713 14.63592 -0.0023 -0.0023 0.005721 +P 8.78029 8.78029 2.92646 0.000331 0.000331 -0.004416 +P 8.78029 2.92646 8.78029 0.000331 -0.004416 0.000331 +P 2.92646 8.78029 8.78029 -0.004416 0.000331 0.000331 +P 14.65318 11.72357 11.72357 -0.001363 -0.001691 -0.001691 +P 11.72357 14.65318 11.72357 -0.001691 -0.001363 -0.001691 +P 11.72357 11.72357 14.65318 -0.001691 -0.001691 -0.001363 +P 14.63092 11.70551 5.8605 0.004688 0.001893 -0.003267 +P 11.70551 14.63092 5.8605 0.001893 0.004688 -0.003267 +P 14.63092 5.8605 11.70551 0.004688 -0.003267 0.001893 +P 11.70551 5.8605 14.63092 0.001893 -0.003267 0.004688 +P 5.8605 14.63092 11.70551 -0.003267 0.004688 0.001893 +P 5.8605 11.70551 14.63092 -0.003267 0.001893 0.004688 +P 14.63481 5.85582 5.85582 0.00184 -0.000957 -0.000957 +P 11.70779 11.70779 2.92971 9.3e-5 9.3e-5 -0.001195 +P 11.70779 2.92971 11.70779 9.3e-5 -0.001195 9.3e-5 +P 5.85582 14.63481 5.85582 -0.000957 0.00184 -0.000957 +P 5.85582 5.85582 14.63481 -0.000957 -0.000957 0.00184 +P 2.92971 11.70779 11.70779 -0.001195 9.3e-5 9.3e-5 +P 11.71022 5.85518 2.92672 0.000523 -0.00218 -0.001272 +P 11.71022 2.92672 5.85518 0.000523 -0.001272 -0.00218 +P 5.85518 11.71022 2.92672 -0.00218 0.000523 -0.001272 +P 2.92672 11.71022 5.85518 -0.001272 0.000523 -0.00218 +P 5.85518 2.92672 11.71022 -0.00218 -0.001272 0.000523 +P 2.92672 5.85518 11.71022 -0.001272 -0.00218 0.000523 +P 5.84194 5.84194 2.90961 0.001408 0.001408 0.001572 +P 5.84194 2.90961 5.84194 0.001408 0.001572 0.001408 +P 2.90961 5.84194 5.84194 0.001572 0.001408 0.001408 +P 14.66549 14.66549 8.77961 0.00093 0.00093 -0.002797 +P 14.66549 8.77961 14.66549 0.00093 -0.002797 0.00093 +P 8.77961 14.66549 14.66549 -0.002797 0.00093 0.00093 +P 14.64439 8.78641 2.91941 0.009168 0.003514 -0.007303 +P 14.64439 2.91941 8.78641 0.009168 -0.007303 0.003514 +P 8.78641 14.64439 2.91941 0.003514 0.009168 -0.007303 +P 8.78641 2.91941 14.64439 0.003514 -0.007303 0.009168 +P 2.91941 14.64439 8.78641 -0.007303 0.009168 0.003514 +P 2.91941 8.78641 14.64439 -0.007303 0.003514 0.009168 +P 8.76971 2.90241 2.90241 7.8e-5 -0.002096 -0.002096 +P 2.90241 8.76971 2.90241 -0.002096 7.8e-5 -0.002096 +P 2.90241 2.90241 8.76971 -0.002096 -0.002096 7.8e-5 +P 0.00137 11.70973 8.78332 0.00155 0.000765 -0.000947 +P 0.00137 8.78332 11.70973 0.00155 -0.000947 0.000765 +P 11.70973 0.00137 8.78332 0.000765 0.00155 -0.000947 +P 8.78332 0.00137 11.70973 -0.000947 0.00155 0.000765 +P 11.70973 8.78332 0.00137 0.000765 -0.000947 0.00155 +P 8.78332 11.70973 0.00137 -0.000947 0.000765 0.00155 +P 17.56003 8.7814 5.85511 -0.000425 0.000499 -0.000765 +P 17.56003 5.85511 8.7814 -0.000425 -0.000765 0.000499 +P 8.7814 17.56003 5.85511 0.000499 -0.000425 -0.000765 +P 5.85511 17.56003 8.7814 -0.000765 -0.000425 0.000499 +P 8.7814 5.85511 17.56003 0.000499 -0.000765 -0.000425 +P 5.85511 8.7814 17.56003 -0.000765 0.000499 -0.000425 +P 14.64292 14.64292 14.64292 -0.000261 -0.000261 -0.000261 +P 14.63493 14.63493 2.93376 0.00019 0.00019 -0.000324 +P 14.63493 2.93376 14.63493 0.00019 -0.000324 0.00019 +P 2.93376 14.63493 14.63493 -0.000324 0.00019 0.00019 +P 14.63255 2.92752 2.92752 -0.000178 0.000298 0.000298 +P 2.92752 14.63255 2.92752 0.000298 -0.000178 0.000298 +P 2.92752 2.92752 14.63255 0.000298 0.000298 -0.000178 +P 2.92173 2.92173 2.92173 0.000594 0.000594 0.000594 +P 0.00977 14.6427 11.71315 -0.000941 0.000253 -0.00126 +P 0.00977 11.71315 14.6427 -0.000941 -0.00126 0.000253 +P 14.6427 0.00977 11.71315 0.000253 -0.000941 -0.00126 +P 14.6427 11.71315 0.00977 0.000253 -0.00126 -0.000941 +P 11.71315 0.00977 14.6427 -0.00126 -0.000941 0.000253 +P 11.71315 14.6427 0.00977 -0.00126 0.000253 -0.000941 +P 17.56044 14.63398 5.85463 0.000457 0.000438 -0.000398 +P 14.63398 17.56044 5.85463 0.000438 0.000457 -0.000398 +P 17.56044 5.85463 14.63398 0.000457 -0.000398 0.000438 +P 14.63398 5.85463 17.56044 0.000438 -0.000398 0.000457 +P 0.00191 11.70932 2.93098 0.000314 -0.000474 -0.000475 +P 5.85463 17.56044 14.63398 -0.000398 0.000457 0.000438 +P 5.85463 14.63398 17.56044 -0.000398 0.000438 0.000457 +P 11.70932 0.00191 2.93098 -0.000474 0.000314 -0.000475 +P 0.00191 2.93098 11.70932 0.000314 -0.000475 -0.000474 +P 11.70932 2.93098 0.00191 -0.000474 -0.000475 0.000314 +P 17.55451 5.84961 2.92213 0.000721 0.000632 0.000835 +P 2.93098 0.00191 11.70932 -0.000475 0.000314 -0.000474 +P 17.55451 2.92213 5.84961 0.000721 0.000835 0.000632 +P 2.93098 11.70932 0.00191 -0.000475 -0.000474 0.000314 +P 5.84961 17.55451 2.92213 0.000632 0.000721 0.000835 +P 2.92213 17.55451 5.84961 0.000835 0.000721 0.000632 +P 5.84961 2.92213 17.55451 0.000632 0.000835 0.000721 +P 2.92213 5.84961 17.55451 0.000835 0.000632 0.000721 +P 0.00386 0.00386 8.778 -0.000949 -0.000949 0.001853 +P 0.00386 8.778 0.00386 -0.000949 0.001853 -0.000949 +P 8.778 0.00386 0.00386 0.001853 -0.000949 -0.000949 +P 0.00386 0.00386 14.63622 9.2e-5 9.2e-5 -0.000209 +P 0.00386 14.63622 0.00386 9.2e-5 -0.000209 9.2e-5 +P 14.63622 0.00386 0.00386 -0.000209 9.2e-5 9.2e-5 +P 17.56008 17.56008 2.92707 -3.4e-5 -3.4e-5 0.000276 +P 17.56008 2.92707 17.56008 -3.4e-5 0.000276 -3.4e-5 +P 2.92707 17.56008 17.56008 0.000276 -3.4e-5 -3.4e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95249887 stress="-7.1473 0.37077 0.37077 0.37077 -7.1473 0.37077 0.37077 0.37077 -7.1473" pbc="T T T" +In 8.81096 8.81096 8.81096 -0.016197 -0.016197 -0.016197 +In 10.35072 10.35072 10.35072 0.001741 0.001741 0.001741 +In 10.2915 7.19586 7.19586 0.030262 0.021449 0.021449 +In 7.19586 10.2915 7.19586 0.021449 0.030262 0.021449 +In 7.19586 7.19586 10.2915 0.021449 0.021449 0.030262 +In 13.16437 10.25072 7.33647 0.005204 0.001177 -0.004817 +In 13.16437 7.33647 10.25072 0.005204 -0.004817 0.001177 +In 10.25072 13.16437 7.33647 0.001177 0.005204 -0.004817 +In 10.25072 7.33647 13.16437 0.001177 -0.004817 0.005204 +In 7.33647 13.16437 10.25072 -0.004817 0.005204 0.001177 +In 7.33647 10.25072 13.16437 -0.004817 0.001177 0.005204 +In 10.24192 10.24192 4.39269 0.002263 0.002263 -0.006998 +In 10.24192 4.39269 10.24192 0.002263 -0.006998 0.002263 +In 4.39269 10.24192 10.24192 -0.006998 0.002263 0.002263 +In 7.30713 7.30713 4.36551 0.00197 0.00197 0.011918 +In 7.30713 4.36551 7.30713 0.00197 0.011918 0.00197 +In 4.36551 7.30713 7.30713 0.011918 0.00197 0.00197 +In 13.22158 13.22158 10.26363 0.001885 0.001885 -0.002674 +In 13.22158 10.26363 13.22158 0.001885 -0.002674 0.001885 +In 10.26363 13.22158 13.22158 -0.002674 0.001885 0.001885 +In 13.18816 7.3196 4.37693 0.006694 0.000686 -0.006848 +In 13.18816 4.37693 7.3196 0.006694 -0.006848 0.000686 +In 7.3196 13.18816 4.37693 0.000686 0.006694 -0.006848 +In 4.37693 13.18816 7.3196 -0.006848 0.006694 0.000686 +In 7.3196 4.37693 13.18816 0.000686 -0.006848 0.006694 +In 4.37693 7.3196 13.18816 -0.006848 0.000686 0.006694 +In 10.25102 4.34765 4.34765 -0.001839 0.003431 0.003431 +In 4.34765 10.25102 4.34765 0.003431 -0.001839 0.003431 +In 4.34765 4.34765 10.25102 0.003431 0.003431 -0.001839 +In 16.09881 10.25166 10.25166 0.003827 -0.003419 -0.003419 +In 10.25166 16.09881 10.25166 -0.003419 0.003827 -0.003419 +In 10.25166 10.25166 16.09881 -0.003419 -0.003419 0.003827 +In 16.09489 7.32171 7.32171 0.006209 -0.006073 -0.006073 +In 13.1704 13.1704 4.39639 -0.001534 -0.001534 -0.001497 +In 13.1704 4.39639 13.1704 -0.001534 -0.001497 -0.001534 +In 7.32171 16.09489 7.32171 -0.006073 0.006209 -0.006073 +In 7.32171 7.32171 16.09489 -0.006073 -0.006073 0.006209 +In 4.39639 13.1704 13.1704 -0.001497 -0.001534 -0.001534 +In 10.24556 7.31804 1.46249 -0.001527 -0.002282 0.001628 +In 7.31804 10.24556 1.46249 -0.002282 -0.001527 0.001628 +In 10.24556 1.46249 7.31804 -0.001527 0.001628 -0.002282 +In 7.31804 1.46249 10.24556 -0.002282 0.001628 -0.001527 +In 1.46249 10.24556 7.31804 0.001628 -0.001527 -0.002282 +In 1.46249 7.31804 10.24556 0.001628 -0.002282 -0.001527 +In 4.38407 4.38407 4.38407 0.000494 0.000494 0.000494 +In 16.09808 13.17144 7.3195 0.002518 -0.001885 -0.004283 +In 13.17144 16.09808 7.3195 -0.001885 0.002518 -0.004283 +In 16.09808 7.3195 13.17144 0.002518 -0.004283 -0.001885 +In 13.17144 7.3195 16.09808 -0.001885 -0.004283 0.002518 +In 7.3195 16.09808 13.17144 -0.004283 0.002518 -0.001885 +In 7.3195 13.17144 16.09808 -0.004283 -0.001885 0.002518 +In 16.09664 10.24843 4.39474 0.007975 -0.00458 -0.004657 +In 16.09664 4.39474 10.24843 0.007975 -0.004657 -0.00458 +In 10.24843 16.09664 4.39474 -0.00458 0.007975 -0.004657 +In 10.24843 4.39474 16.09664 -0.00458 -0.004657 0.007975 +In 4.39474 16.09664 10.24843 -0.004657 0.007975 -0.00458 +In 4.39474 10.24843 16.09664 -0.004657 -0.00458 0.007975 +In 13.17268 10.24771 1.46453 -0.002421 0.003208 0.001867 +In 10.24771 13.17268 1.46453 0.003208 -0.002421 0.001867 +In 13.17268 1.46453 10.24771 -0.002421 0.001867 0.003208 +In 10.24771 1.46453 13.17268 0.003208 0.001867 -0.002421 +In 1.46453 13.17268 10.24771 0.001867 -0.002421 0.003208 +In 1.46453 10.24771 13.17268 0.001867 0.003208 -0.002421 +In 7.31435 4.38519 1.45179 0.001593 -0.001431 -0.001963 +In 7.31435 1.45179 4.38519 0.001593 -0.001963 -0.001431 +In 4.38519 7.31435 1.45179 -0.001431 0.001593 -0.001963 +In 4.38519 1.45179 7.31435 -0.001431 -0.001963 0.001593 +In 1.45179 7.31435 4.38519 -0.001963 0.001593 -0.001431 +In 1.45179 4.38519 7.31435 -0.001963 -0.001431 0.001593 +In 16.11407 13.18377 13.18377 0.004965 0.002857 0.002857 +In 13.18377 16.11407 13.18377 0.002857 0.004965 0.002857 +In 13.18377 13.18377 16.11407 0.002857 0.002857 0.004965 +In 16.09469 4.38965 4.38965 -0.000451 0.00285 0.00285 +In 4.38965 16.09469 4.38965 0.00285 -0.000451 0.00285 +In 4.38965 4.38965 16.09469 0.00285 0.00285 -0.000451 +In 13.17404 4.39269 1.46295 -0.001848 -0.000966 0.000336 +In 13.17404 1.46295 4.39269 -0.001848 0.000336 -0.000966 +In 4.39269 13.17404 1.46295 -0.000966 -0.001848 0.000336 +In 1.46295 13.17404 4.39269 0.000336 -0.001848 -0.000966 +In 4.39269 1.46295 13.17404 -0.000966 0.000336 -0.001848 +In 1.46295 4.39269 13.17404 0.000336 -0.000966 -0.001848 +In 16.11489 16.11489 10.25292 0.005462 0.005462 0.006504 +In 16.11489 10.25292 16.11489 0.005462 0.006504 0.005462 +In 10.25292 16.11489 16.11489 0.006504 0.005462 0.005462 +In 16.09827 7.31661 1.45922 0.004596 0.002293 -0.002726 +In 16.09827 1.45922 7.31661 0.004596 -0.002726 0.002293 +In 7.31661 16.09827 1.45922 0.002293 0.004596 -0.002726 +In 1.45922 16.09827 7.31661 -0.002726 0.004596 0.002293 +In 7.31661 1.45922 16.09827 0.002293 -0.002726 0.004596 +In 1.45922 7.31661 16.09827 -0.002726 0.002293 0.004596 +In 10.25016 1.45546 1.45546 0.002287 -0.003193 -0.003193 +In 1.45546 10.25016 1.45546 -0.003193 0.002287 -0.003193 +In 1.45546 1.45546 10.25016 -0.003193 -0.003193 0.002287 +In 16.09834 16.09834 4.39326 0.001468 0.001468 -5.0e-6 +In 16.09834 4.39326 16.09834 0.001468 -5.0e-6 0.001468 +In 16.10226 13.17657 1.472 0.002528 0.000395 0.000106 +In 4.39326 16.09834 16.09834 -5.0e-6 0.001468 0.001468 +In 13.17657 16.10226 1.472 0.000395 0.002528 0.000106 +In 16.10226 1.472 13.17657 0.002528 0.000106 0.000395 +In 13.17657 1.472 16.10226 0.000395 0.000106 0.002528 +In 1.472 16.10226 13.17657 0.000106 0.002528 0.000395 +In 1.472 13.17657 16.10226 0.000106 0.000395 0.002528 +In 4.38906 1.46127 1.46127 0.001737 0.000277 0.000277 +In 1.46127 4.38906 1.46127 0.000277 0.001737 0.000277 +In 1.46127 1.46127 4.38906 0.000277 0.000277 0.001737 +In 16.10462 16.10462 16.10462 0.002412 0.002412 0.002412 +In 16.09898 1.46576 1.46576 0.001257 0.000752 0.000752 +In 1.46576 16.09898 1.46576 0.000752 0.001257 0.000752 +In 1.46576 1.46576 16.09898 0.000752 0.000752 0.001257 +P 11.77078 11.77078 8.80648 -0.013513 -0.013513 0.002043 +P 11.77078 8.80648 11.77078 -0.013513 0.002043 -0.013513 +P 8.80648 11.77078 11.77078 0.002043 -0.013513 -0.013513 +P 11.72882 8.78375 5.83767 0.007042 -0.019396 -0.006991 +P 11.72882 5.83767 8.78375 0.007042 -0.006991 -0.019396 +P 8.78375 11.72882 5.83767 -0.019396 0.007042 -0.006991 +P 8.78375 5.83767 11.72882 -0.019396 -0.006991 0.007042 +P 5.83767 11.72882 8.78375 -0.006991 0.007042 -0.019396 +P 5.83767 8.78375 11.72882 -0.006991 -0.019396 0.007042 +P 8.75716 5.78739 5.78739 0.002875 -0.001198 -0.001198 +P 5.78739 8.75716 5.78739 -0.001198 0.002875 -0.001198 +P 5.78739 5.78739 8.75716 -0.001198 -0.001198 0.002875 +P 14.6365 8.78659 8.78659 0.002631 0.003592 0.003592 +P 8.78659 14.6365 8.78659 0.003592 0.002631 0.003592 +P 8.78659 8.78659 14.6365 0.003592 0.003592 0.002631 +P 8.78056 8.78056 2.92652 -0.002561 -0.002561 -0.009561 +P 8.78056 2.92652 8.78056 -0.002561 -0.009561 -0.002561 +P 2.92652 8.78056 8.78056 -0.009561 -0.002561 -0.002561 +P 14.6537 11.72352 11.72352 -0.010865 -0.004108 -0.004108 +P 11.72352 14.6537 11.72352 -0.004108 -0.010865 -0.004108 +P 11.72352 11.72352 14.6537 -0.004108 -0.004108 -0.010865 +P 14.63128 11.70502 5.85995 0.003509 0.011708 0.001849 +P 11.70502 14.63128 5.85995 0.011708 0.003509 0.001849 +P 14.63128 5.85995 11.70502 0.003509 0.001849 0.011708 +P 11.70502 5.85995 14.63128 0.011708 0.001849 0.003509 +P 5.85995 14.63128 11.70502 0.001849 0.003509 0.011708 +P 5.85995 11.70502 14.63128 0.001849 0.011708 0.003509 +P 14.63419 5.85588 5.85588 0.012075 -0.003197 -0.003197 +P 11.70747 11.70747 2.93003 0.004589 0.004589 -0.006557 +P 11.70747 2.93003 11.70747 0.004589 -0.006557 0.004589 +P 5.85588 14.63419 5.85588 -0.003197 0.012075 -0.003197 +P 5.85588 5.85588 14.63419 -0.003197 -0.003197 0.012075 +P 2.93003 11.70747 11.70747 -0.006557 0.004589 0.004589 +P 11.71052 5.85542 2.92712 -0.002647 -0.007624 -0.008261 +P 11.71052 2.92712 5.85542 -0.002647 -0.008261 -0.007624 +P 5.85542 11.71052 2.92712 -0.007624 -0.002647 -0.008261 +P 2.92712 11.71052 5.85542 -0.008261 -0.002647 -0.007624 +P 5.85542 2.92712 11.71052 -0.007624 -0.008261 -0.002647 +P 2.92712 5.85542 11.71052 -0.008261 -0.007624 -0.002647 +P 5.84207 5.84207 2.90953 0.001864 0.001864 0.005638 +P 5.84207 2.90953 5.84207 0.001864 0.005638 0.001864 +P 2.90953 5.84207 5.84207 0.005638 0.001864 0.001864 +P 14.666 14.666 8.77952 -0.007087 -0.007087 -0.005164 +P 14.666 8.77952 14.666 -0.007087 -0.005164 -0.007087 +P 8.77952 14.666 14.666 -0.005164 -0.007087 -0.007087 +P 14.64482 8.78647 2.91903 0.013645 0.005757 -0.010858 +P 14.64482 2.91903 8.78647 0.013645 -0.010858 0.005757 +P 8.78647 14.64482 2.91903 0.005757 0.013645 -0.010858 +P 8.78647 2.91903 14.64482 0.005757 -0.010858 0.013645 +P 2.91903 14.64482 8.78647 -0.010858 0.013645 0.005757 +P 2.91903 8.78647 14.64482 -0.010858 0.005757 0.013645 +P 8.7699 2.90212 2.90212 -0.002059 -1.0e-5 -1.0e-5 +P 2.90212 8.7699 2.90212 -1.0e-5 -0.002059 -1.0e-5 +P 2.90212 2.90212 8.7699 -1.0e-5 -1.0e-5 -0.002059 +P 0.00175 11.70969 8.78324 -0.002164 0.002198 -0.000476 +P 0.00175 8.78324 11.70969 -0.002164 -0.000476 0.002198 +P 11.70969 0.00175 8.78324 0.002198 -0.002164 -0.000476 +P 8.78324 0.00175 11.70969 -0.000476 -0.002164 0.002198 +P 11.70969 8.78324 0.00175 0.002198 -0.000476 -0.002164 +P 8.78324 11.70969 0.00175 -0.000476 0.002198 -0.002164 +P 17.55999 8.78132 5.8551 -0.000567 0.002575 -0.001085 +P 17.55999 5.8551 8.78132 -0.000567 -0.001085 0.002575 +P 8.78132 17.55999 5.8551 0.002575 -0.000567 -0.001085 +P 5.8551 17.55999 8.78132 -0.001085 -0.000567 0.002575 +P 8.78132 5.8551 17.55999 0.002575 -0.001085 -0.000567 +P 5.8551 8.78132 17.55999 -0.001085 0.002575 -0.000567 +P 14.6431 14.6431 14.6431 -0.003658 -0.003658 -0.003658 +P 14.63503 14.63503 2.93366 -0.001227 -0.001227 0.000582 +P 14.63503 2.93366 14.63503 -0.001227 0.000582 -0.001227 +P 2.93366 14.63503 14.63503 0.000582 -0.001227 -0.001227 +P 14.63264 2.9276 2.9276 -0.00156 -0.000407 -0.000407 +P 2.9276 14.63264 2.9276 -0.000407 -0.00156 -0.000407 +P 2.9276 2.9276 14.63264 -0.000407 -0.000407 -0.00156 +P 2.9217 2.9217 2.9217 0.001864 0.001864 0.001864 +P 0.00995 14.64272 11.71313 -0.005025 -0.000864 -0.002285 +P 0.00995 11.71313 14.64272 -0.005025 -0.002285 -0.000864 +P 14.64272 0.00995 11.71313 -0.000864 -0.005025 -0.002285 +P 14.64272 11.71313 0.00995 -0.000864 -0.002285 -0.005025 +P 11.71313 0.00995 14.64272 -0.002285 -0.005025 -0.000864 +P 11.71313 14.64272 0.00995 -0.002285 -0.000864 -0.005025 +P 17.56072 14.63417 5.85461 -0.003082 -0.001918 -0.000506 +P 14.63417 17.56072 5.85461 -0.001918 -0.003082 -0.000506 +P 17.56072 5.85461 14.63417 -0.003082 -0.000506 -0.001918 +P 14.63417 5.85461 17.56072 -0.001918 -0.000506 -0.003082 +P 0.00194 11.70921 2.93091 -9.3e-5 0.000968 0.000345 +P 5.85461 17.56072 14.63417 -0.000506 -0.003082 -0.001918 +P 5.85461 14.63417 17.56072 -0.000506 -0.001918 -0.003082 +P 11.70921 0.00194 2.93091 0.000968 -9.3e-5 0.000345 +P 0.00194 2.93091 11.70921 -9.3e-5 0.000345 0.000968 +P 11.70921 2.93091 0.00194 0.000968 0.000345 -9.3e-5 +P 17.5544 5.84972 2.92212 0.003043 -0.000424 0.001981 +P 2.93091 0.00194 11.70921 0.000345 -9.3e-5 0.000968 +P 17.5544 2.92212 5.84972 0.003043 0.001981 -0.000424 +P 2.93091 11.70921 0.00194 0.000345 0.000968 -9.3e-5 +P 5.84972 17.5544 2.92212 -0.000424 0.003043 0.001981 +P 2.92212 17.5544 5.84972 0.001981 0.003043 -0.000424 +P 5.84972 2.92212 17.5544 -0.000424 0.001981 0.003043 +P 2.92212 5.84972 17.5544 0.001981 -0.000424 0.003043 +P 0.00381 0.00381 8.77818 -0.00198 -0.00198 0.001165 +P 0.00381 8.77818 0.00381 -0.00198 0.001165 -0.00198 +P 8.77818 0.00381 0.00381 0.001165 -0.00198 -0.00198 +P 0.00391 0.00391 14.63632 -0.000661 -0.000661 -0.001767 +P 0.00391 14.63632 0.00391 -0.000661 -0.001767 -0.000661 +P 14.63632 0.00391 0.00391 -0.001767 -0.000661 -0.000661 +P 17.56016 17.56016 2.92711 -0.001229 -0.001229 -0.000113 +P 17.56016 2.92711 17.56016 -0.001229 -0.000113 -0.001229 +P 2.92711 17.56016 17.56016 -0.000113 -0.001229 -0.001229 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95299642 stress="-7.13621 0.3316 0.3316 0.3316 -7.13621 0.3316 0.3316 0.3316 -7.13621" pbc="T T T" +In 8.80914 8.80914 8.80914 -0.012654 -0.012654 -0.012654 +In 10.3507 10.3507 10.3507 0.001209 0.001209 0.001209 +In 10.29502 7.19742 7.19742 0.02309 0.012992 0.012992 +In 7.19742 10.29502 7.19742 0.012992 0.02309 0.012992 +In 7.19742 7.19742 10.29502 0.012992 0.012992 0.02309 +In 13.16544 10.25042 7.33556 0.000227 -0.000654 -0.005701 +In 13.16544 7.33556 10.25042 0.000227 -0.005701 -0.000654 +In 10.25042 13.16544 7.33556 -0.000654 0.000227 -0.005701 +In 10.25042 7.33556 13.16544 -0.000654 -0.005701 0.000227 +In 7.33556 13.16544 10.25042 -0.005701 0.000227 -0.000654 +In 7.33556 10.25042 13.16544 -0.005701 -0.000654 0.000227 +In 10.24197 10.24197 4.39164 0.001161 0.001161 0.001794 +In 10.24197 4.39164 10.24197 0.001161 0.001794 0.001161 +In 4.39164 10.24197 10.24197 0.001794 0.001161 0.001161 +In 7.30754 7.30754 4.36632 0.001209 0.001209 0.011049 +In 7.30754 4.36632 7.30754 0.001209 0.011049 0.001209 +In 4.36632 7.30754 7.30754 0.011049 0.001209 0.001209 +In 13.22151 13.22151 10.26302 -0.000983 -0.000983 -0.000578 +In 13.22151 10.26302 13.22151 -0.000983 -0.000578 -0.000983 +In 10.26302 13.22151 13.22151 -0.000578 -0.000983 -0.000983 +In 13.19 7.31893 4.37498 0.00334 0.00288 -0.004529 +In 13.19 4.37498 7.31893 0.00334 -0.004529 0.00288 +In 7.31893 13.19 4.37498 0.00288 0.00334 -0.004529 +In 4.37498 13.19 7.31893 -0.004529 0.00334 0.00288 +In 7.31893 4.37498 13.19 0.00288 -0.004529 0.00334 +In 4.37498 7.31893 13.19 -0.004529 0.00288 0.00334 +In 10.25099 4.34766 4.34766 -0.002831 0.002801 0.002801 +In 4.34766 10.25099 4.34766 0.002801 -0.002831 0.002801 +In 4.34766 4.34766 10.25099 0.002801 0.002801 -0.002831 +In 16.09925 10.25139 10.25139 0.002458 -0.000684 -0.000684 +In 10.25139 16.09925 10.25139 -0.000684 0.002458 -0.000684 +In 10.25139 10.25139 16.09925 -0.000684 -0.000684 0.002458 +In 16.09525 7.3212 7.3212 0.00572 -0.00254 -0.00254 +In 13.17028 13.17028 4.39629 0.000395 0.000395 -0.001698 +In 13.17028 4.39629 13.17028 0.000395 -0.001698 0.000395 +In 7.3212 16.09525 7.3212 -0.00254 0.00572 -0.00254 +In 7.3212 7.3212 16.09525 -0.00254 -0.00254 0.00572 +In 4.39629 13.17028 13.17028 -0.001698 0.000395 0.000395 +In 10.2456 7.31785 1.46268 -0.000334 -0.001452 -0.001525 +In 7.31785 10.2456 1.46268 -0.001452 -0.000334 -0.001525 +In 10.2456 1.46268 7.31785 -0.000334 -0.001525 -0.001452 +In 7.31785 1.46268 10.2456 -0.001452 -0.001525 -0.000334 +In 1.46268 10.2456 7.31785 -0.001525 -0.000334 -0.001452 +In 1.46268 7.31785 10.2456 -0.001525 -0.001452 -0.000334 +In 4.38418 4.38418 4.38418 0.000487 0.000487 0.000487 +In 16.09823 13.17128 7.31917 0.003447 0.001048 -0.001186 +In 13.17128 16.09823 7.31917 0.001048 0.003447 -0.001186 +In 16.09823 7.31917 13.17128 0.003447 -0.001186 0.001048 +In 13.17128 7.31917 16.09823 0.001048 -0.001186 0.003447 +In 7.31917 16.09823 13.17128 -0.001186 0.003447 0.001048 +In 7.31917 13.17128 16.09823 -0.001186 0.001048 0.003447 +In 16.09705 10.24837 4.39451 0.006193 -0.002205 -0.002389 +In 16.09705 4.39451 10.24837 0.006193 -0.002389 -0.002205 +In 10.24837 16.09705 4.39451 -0.002205 0.006193 -0.002389 +In 10.24837 4.39451 16.09705 -0.002205 -0.002389 0.006193 +In 4.39451 16.09705 10.24837 -0.002389 0.006193 -0.002205 +In 4.39451 10.24837 16.09705 -0.002389 -0.002205 0.006193 +In 13.17246 10.248 1.46472 0.000733 0.000509 -0.001961 +In 10.248 13.17246 1.46472 0.000509 0.000733 -0.001961 +In 13.17246 1.46472 10.248 0.000733 -0.001961 0.000509 +In 10.248 1.46472 13.17246 0.000509 -0.001961 0.000733 +In 1.46472 13.17246 10.248 -0.001961 0.000733 0.000509 +In 1.46472 10.248 13.17246 -0.001961 0.000509 0.000733 +In 7.31447 4.38517 1.45174 0.00025 0.00071 0.000891 +In 7.31447 1.45174 4.38517 0.00025 0.000891 0.00071 +In 4.38517 7.31447 1.45174 0.00071 0.00025 0.000891 +In 4.38517 1.45174 7.31447 0.00071 0.000891 0.00025 +In 1.45174 7.31447 4.38517 0.000891 0.00025 0.00071 +In 1.45174 4.38517 7.31447 0.000891 0.00071 0.00025 +In 16.11419 13.18376 13.18376 0.000589 0.000754 0.000754 +In 13.18376 16.11419 13.18376 0.000754 0.000589 0.000754 +In 13.18376 13.18376 16.11419 0.000754 0.000754 0.000589 +In 16.09464 4.38987 4.38987 0.002344 -0.000731 -0.000731 +In 4.38987 16.09464 4.38987 -0.000731 0.002344 -0.000731 +In 4.38987 4.38987 16.09464 -0.000731 -0.000731 0.002344 +In 13.17389 4.39266 1.46299 0.000469 -0.002269 -0.001544 +In 13.17389 1.46299 4.39266 0.000469 -0.001544 -0.002269 +In 4.39266 13.17389 1.46299 -0.002269 0.000469 -0.001544 +In 1.46299 13.17389 4.39266 -0.001544 0.000469 -0.002269 +In 4.39266 1.46299 13.17389 -0.002269 -0.001544 0.000469 +In 1.46299 4.39266 13.17389 -0.001544 -0.002269 0.000469 +In 16.11496 16.11496 10.25313 0.001228 0.001228 0.002668 +In 16.11496 10.25313 16.11496 0.001228 0.002668 0.001228 +In 10.25313 16.11496 16.11496 0.002668 0.001228 0.001228 +In 16.09881 7.31665 1.45879 0.004252 -0.00118 -0.003068 +In 16.09881 1.45879 7.31665 0.004252 -0.003068 -0.00118 +In 7.31665 16.09881 1.45879 -0.00118 0.004252 -0.003068 +In 1.45879 16.09881 7.31665 -0.003068 0.004252 -0.00118 +In 7.31665 1.45879 16.09881 -0.00118 -0.003068 0.004252 +In 1.45879 7.31665 16.09881 -0.003068 -0.00118 0.004252 +In 10.25036 1.45513 1.45513 0.001252 -0.000535 -0.000535 +In 1.45513 10.25036 1.45513 -0.000535 0.001252 -0.000535 +In 1.45513 1.45513 10.25036 -0.000535 -0.000535 0.001252 +In 16.09841 16.09841 4.39328 7.7e-5 7.7e-5 -0.000482 +In 16.09841 4.39328 16.09841 7.7e-5 -0.000482 7.7e-5 +In 16.10237 13.17654 1.47194 -3.5e-5 -1.7e-5 -1.3e-5 +In 4.39328 16.09841 16.09841 -0.000482 7.7e-5 7.7e-5 +In 13.17654 16.10237 1.47194 -1.7e-5 -3.5e-5 -1.3e-5 +In 16.10237 1.47194 13.17654 -3.5e-5 -1.3e-5 -1.7e-5 +In 13.17654 1.47194 16.10237 -1.7e-5 -1.3e-5 -3.5e-5 +In 1.47194 16.10237 13.17654 -1.3e-5 -3.5e-5 -1.7e-5 +In 1.47194 13.17654 16.10237 -1.3e-5 -1.7e-5 -3.5e-5 +In 4.38919 1.46128 1.46128 0.000108 0.001072 0.001072 +In 1.46128 4.38919 1.46128 0.001072 0.000108 0.001072 +In 1.46128 1.46128 4.38919 0.001072 0.001072 0.000108 +In 16.10477 16.10477 16.10477 -0.000132 -0.000132 -0.000132 +In 16.09904 1.46582 1.46582 2.1e-5 0.000471 0.000471 +In 1.46582 16.09904 1.46582 0.000471 2.1e-5 0.000471 +In 1.46582 1.46582 16.09904 0.000471 0.000471 2.1e-5 +P 11.77032 11.77032 8.80526 -0.015287 -0.015287 0.001289 +P 11.77032 8.80526 11.77032 -0.015287 0.001289 -0.015287 +P 8.80526 11.77032 11.77032 0.001289 -0.015287 -0.015287 +P 11.73074 8.78321 5.8353 0.006259 -0.014101 -0.004179 +P 11.73074 5.8353 8.78321 0.006259 -0.004179 -0.014101 +P 8.78321 11.73074 5.8353 -0.014101 0.006259 -0.004179 +P 8.78321 5.8353 11.73074 -0.014101 -0.004179 0.006259 +P 5.8353 11.73074 8.78321 -0.004179 0.006259 -0.014101 +P 5.8353 8.78321 11.73074 -0.004179 -0.014101 0.006259 +P 8.75831 5.78785 5.78785 0.007271 0.007351 0.007351 +P 5.78785 8.75831 5.78785 0.007351 0.007271 0.007351 +P 5.78785 5.78785 8.75831 0.007351 0.007351 0.007271 +P 14.6371 8.7865 8.7865 0.001485 0.001052 0.001052 +P 8.7865 14.6371 8.7865 0.001052 0.001485 0.001052 +P 8.7865 8.7865 14.6371 0.001052 0.001052 0.001485 +P 8.78054 8.78054 2.92581 -0.003638 -0.003638 -0.005177 +P 8.78054 2.92581 8.78054 -0.003638 -0.005177 -0.003638 +P 2.92581 8.78054 8.78054 -0.005177 -0.003638 -0.003638 +P 14.65319 11.72316 11.72316 -0.006771 -0.003431 -0.003431 +P 11.72316 14.65319 11.72316 -0.003431 -0.006771 -0.003431 +P 11.72316 11.72316 14.65319 -0.003431 -0.003431 -0.006771 +P 14.6318 11.70562 5.85973 0.002919 0.007074 -0.001412 +P 11.70562 14.6318 5.85973 0.007074 0.002919 -0.001412 +P 14.6318 5.85973 11.70562 0.002919 -0.001412 0.007074 +P 11.70562 5.85973 14.6318 0.007074 -0.001412 0.002919 +P 5.85973 14.6318 11.70562 -0.001412 0.002919 0.007074 +P 5.85973 11.70562 14.6318 -0.001412 0.007074 0.002919 +P 14.63472 5.85567 5.85567 0.009164 -0.003332 -0.003332 +P 11.70762 11.70762 2.92972 0.005107 0.005107 -0.004435 +P 11.70762 2.92972 11.70762 0.005107 -0.004435 0.005107 +P 5.85567 14.63472 5.85567 -0.003332 0.009164 -0.003332 +P 5.85567 5.85567 14.63472 -0.003332 -0.003332 0.009164 +P 2.92972 11.70762 11.70762 -0.004435 0.005107 0.005107 +P 11.71051 5.85499 2.92674 -0.001758 -0.005858 -0.006423 +P 11.71051 2.92674 5.85499 -0.001758 -0.006423 -0.005858 +P 5.85499 11.71051 2.92674 -0.005858 -0.001758 -0.006423 +P 2.92674 11.71051 5.85499 -0.006423 -0.001758 -0.005858 +P 5.85499 2.92674 11.71051 -0.005858 -0.006423 -0.001758 +P 2.92674 5.85499 11.71051 -0.006423 -0.005858 -0.001758 +P 5.8423 5.8423 2.90992 0.003127 0.003127 0.003767 +P 5.8423 2.90992 5.8423 0.003127 0.003767 0.003127 +P 2.90992 5.8423 5.8423 0.003767 0.003127 0.003127 +P 14.66579 14.66579 8.77906 -0.004522 -0.004522 -0.003928 +P 14.66579 8.77906 14.66579 -0.004522 -0.003928 -0.004522 +P 8.77906 14.66579 14.66579 -0.003928 -0.004522 -0.004522 +P 14.64619 8.78696 2.91792 0.008334 0.004507 -0.008607 +P 14.64619 2.91792 8.78696 0.008334 -0.008607 0.004507 +P 8.78696 14.64619 2.91792 0.004507 0.008334 -0.008607 +P 8.78696 2.91792 14.64619 0.004507 -0.008607 0.008334 +P 2.91792 14.64619 8.78696 -0.008607 0.008334 0.004507 +P 2.91792 8.78696 14.64619 -0.008607 0.004507 0.008334 +P 8.76986 2.90192 2.90192 0.000466 6.9e-5 6.9e-5 +P 2.90192 8.76986 2.90192 6.9e-5 0.000466 6.9e-5 +P 2.90192 2.90192 8.76986 6.9e-5 6.9e-5 0.000466 +P 0.00183 11.70984 8.78315 -0.00058 0.001499 -0.000758 +P 0.00183 8.78315 11.70984 -0.00058 -0.000758 0.001499 +P 11.70984 0.00183 8.78315 0.001499 -0.00058 -0.000758 +P 8.78315 0.00183 11.70984 -0.000758 -0.00058 0.001499 +P 11.70984 8.78315 0.00183 0.001499 -0.000758 -0.00058 +P 8.78315 11.70984 0.00183 -0.000758 0.001499 -0.00058 +P 17.55993 8.78147 5.85501 0.000991 0.00151 -0.00068 +P 17.55993 5.85501 8.78147 0.000991 -0.00068 0.00151 +P 8.78147 17.55993 5.85501 0.00151 0.000991 -0.00068 +P 5.85501 17.55993 8.78147 -0.00068 0.000991 0.00151 +P 8.78147 5.85501 17.55993 0.00151 -0.00068 0.000991 +P 5.85501 8.78147 17.55993 -0.00068 0.00151 0.000991 +P 14.64294 14.64294 14.64294 -0.00166 -0.00166 -0.00166 +P 14.635 14.635 2.93364 -0.001005 -0.001005 -0.000222 +P 14.635 2.93364 14.635 -0.001005 -0.000222 -0.001005 +P 2.93364 14.635 14.635 -0.000222 -0.001005 -0.001005 +P 14.63258 2.92762 2.92762 -0.000435 0.000213 0.000213 +P 2.92762 14.63258 2.92762 0.000213 -0.000435 0.000213 +P 2.92762 2.92762 14.63258 0.000213 0.000213 -0.000435 +P 2.92182 2.92182 2.92182 0.000927 0.000927 0.000927 +P 0.00967 14.64267 11.71293 -0.002054 -0.001041 -0.000153 +P 0.00967 11.71293 14.64267 -0.002054 -0.000153 -0.001041 +P 14.64267 0.00967 11.71293 -0.001041 -0.002054 -0.000153 +P 14.64267 11.71293 0.00967 -0.001041 -0.000153 -0.002054 +P 11.71293 0.00967 14.64267 -0.000153 -0.002054 -0.001041 +P 11.71293 14.64267 0.00967 -0.000153 -0.001041 -0.002054 +P 17.56067 14.63415 5.85456 -0.001016 -0.000613 -0.000644 +P 14.63415 17.56067 5.85456 -0.000613 -0.001016 -0.000644 +P 17.56067 5.85456 14.63415 -0.001016 -0.000644 -0.000613 +P 14.63415 5.85456 17.56067 -0.000613 -0.000644 -0.001016 +P 0.00195 11.70922 2.93089 0.000459 0.002232 -0.001046 +P 5.85456 17.56067 14.63415 -0.000644 -0.001016 -0.000613 +P 5.85456 14.63415 17.56067 -0.000644 -0.000613 -0.001016 +P 11.70922 0.00195 2.93089 0.002232 0.000459 -0.001046 +P 0.00195 2.93089 11.70922 0.000459 -0.001046 0.002232 +P 11.70922 2.93089 0.00195 0.002232 -0.001046 0.000459 +P 17.55457 5.84977 2.92227 0.001529 -0.000748 0.000452 +P 2.93089 0.00195 11.70922 -0.001046 0.000459 0.002232 +P 17.55457 2.92227 5.84977 0.001529 0.000452 -0.000748 +P 2.93089 11.70922 0.00195 -0.001046 0.002232 0.000459 +P 5.84977 17.55457 2.92227 -0.000748 0.001529 0.000452 +P 2.92227 17.55457 5.84977 0.000452 0.001529 -0.000748 +P 5.84977 2.92227 17.55457 -0.000748 0.000452 0.001529 +P 2.92227 5.84977 17.55457 0.000452 -0.000748 0.001529 +P 0.00363 0.00363 8.77839 -0.001524 -0.001524 0.000888 +P 0.00363 8.77839 0.00363 -0.001524 0.000888 -0.001524 +P 8.77839 0.00363 0.00363 0.000888 -0.001524 -0.001524 +P 0.00389 0.00389 14.63625 0.000153 0.000153 -0.000542 +P 0.00389 14.63625 0.00389 0.000153 -0.000542 0.000153 +P 14.63625 0.00389 0.00389 -0.000542 0.000153 0.000153 +P 17.56011 17.56011 2.92713 -0.000257 -0.000257 2.4e-5 +P 17.56011 2.92713 17.56011 -0.000257 2.4e-5 -0.000257 +P 2.92713 17.56011 17.56011 2.4e-5 -0.000257 -0.000257 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" +In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 +In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 +In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 +In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 +In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 +In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 +In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 +In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 +In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 +In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 +In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 +In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 +In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 +In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 +In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 +In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 +In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 +In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 +In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 +In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 +In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 +In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 +In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 +In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 +In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 +In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 +In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 +In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 +In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 +In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 +In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 +In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 +In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 +In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 +In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 +In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 +In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 +In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 +In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 +In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 +In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 +In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 +In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 +In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 +In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 +In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 +In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 +In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 +In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 +In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 +In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 +In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 +In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 +In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 +In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 +In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 +In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 +In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 +In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 +In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 +In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 +In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 +In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 +In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 +In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 +In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 +In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 +In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 +In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 +In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 +In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 +In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 +In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 +In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 +In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 +In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 +In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 +In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 +In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 +In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 +In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 +In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 +In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 +In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 +In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 +In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 +In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 +In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 +In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 +In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 +In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 +In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 +In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 +In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 +In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 +In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 +In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 +In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 +In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 +In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 +In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 +In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 +In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 +In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 +In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 +In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 +In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 +In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 +In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 +P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 +P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 +P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 +P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 +P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 +P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 +P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 +P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 +P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 +P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 +P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 +P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 +P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 +P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 +P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 +P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 +P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 +P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 +P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 +P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 +P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 +P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 +P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 +P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 +P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 +P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 +P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 +P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 +P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 +P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 +P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 +P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 +P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 +P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 +P 11.70959 2.9263 5.85476 -0.000633 -0.002373 -0.002492 +P 5.85476 11.70959 2.9263 -0.002492 -0.000633 -0.002373 +P 2.9263 11.70959 5.85476 -0.002373 -0.000633 -0.002492 +P 5.85476 2.9263 11.70959 -0.002492 -0.002373 -0.000633 +P 2.9263 5.85476 11.70959 -0.002373 -0.002492 -0.000633 +P 5.84159 5.84159 2.90891 -0.00183 -0.00183 0.001138 +P 5.84159 2.90891 5.84159 -0.00183 0.001138 -0.00183 +P 2.90891 5.84159 5.84159 0.001138 -0.00183 -0.00183 +P 14.66697 14.66697 8.78034 -0.012778 -0.012778 -0.004754 +P 14.66697 8.78034 14.66697 -0.012778 -0.004754 -0.012778 +P 8.78034 14.66697 14.66697 -0.004754 -0.012778 -0.012778 +P 14.6433 8.78726 2.92065 0.005097 -0.004577 -0.004463 +P 14.6433 2.92065 8.78726 0.005097 -0.004463 -0.004577 +P 8.78726 14.6433 2.92065 -0.004577 0.005097 -0.004463 +P 8.78726 2.92065 14.6433 -0.004577 -0.004463 0.005097 +P 2.92065 14.6433 8.78726 -0.004463 0.005097 -0.004577 +P 2.92065 8.78726 14.6433 -0.004463 -0.004577 0.005097 +P 8.7695 2.90238 2.90238 -0.003639 0.002396 0.002396 +P 2.90238 8.7695 2.90238 0.002396 -0.003639 0.002396 +P 2.90238 2.90238 8.7695 0.002396 0.002396 -0.003639 +P 0.00121 11.70968 8.78299 -0.002383 0.000863 0.002387 +P 0.00121 8.78299 11.70968 -0.002383 0.002387 0.000863 +P 11.70968 0.00121 8.78299 0.000863 -0.002383 0.002387 +P 8.78299 0.00121 11.70968 0.002387 -0.002383 0.000863 +P 11.70968 8.78299 0.00121 0.000863 0.002387 -0.002383 +P 8.78299 11.70968 0.00121 0.002387 0.000863 -0.002383 +P 17.56015 8.78122 5.85478 0.000217 0.000474 0.000657 +P 17.56015 5.85478 8.78122 0.000217 0.000657 0.000474 +P 8.78122 17.56015 5.85478 0.000474 0.000217 0.000657 +P 5.85478 17.56015 8.78122 0.000657 0.000217 0.000474 +P 8.78122 5.85478 17.56015 0.000474 0.000657 0.000217 +P 5.85478 8.78122 17.56015 0.000657 0.000474 0.000217 +P 14.64327 14.64327 14.64327 -0.003689 -0.003689 -0.003689 +P 14.63507 14.63507 2.93395 -0.001662 -0.001662 -0.000444 +P 14.63507 2.93395 14.63507 -0.001662 -0.000444 -0.001662 +P 2.93395 14.63507 14.63507 -0.000444 -0.001662 -0.001662 +P 14.63231 2.92757 2.92757 0.001179 -0.002343 -0.002343 +P 2.92757 14.63231 2.92757 -0.002343 0.001179 -0.002343 +P 2.92757 2.92757 14.63231 -0.002343 -0.002343 0.001179 +P 2.92179 2.92179 2.92179 -0.000604 -0.000604 -0.000604 +P 0.01022 14.64344 11.71334 -0.004438 -0.001767 -0.003115 +P 0.01022 11.71334 14.64344 -0.004438 -0.003115 -0.001767 +P 14.64344 0.01022 11.71334 -0.001767 -0.004438 -0.003115 +P 14.64344 11.71334 0.01022 -0.001767 -0.003115 -0.004438 +P 11.71334 0.01022 14.64344 -0.003115 -0.004438 -0.001767 +P 11.71334 14.64344 0.01022 -0.003115 -0.001767 -0.004438 +P 17.56021 14.63365 5.85464 -0.00142 0.002561 -0.000121 +P 14.63365 17.56021 5.85464 0.002561 -0.00142 -0.000121 +P 17.56021 5.85464 14.63365 -0.00142 -0.000121 0.002561 +P 14.63365 5.85464 17.56021 0.002561 -0.000121 -0.00142 +P 0.00219 11.70923 2.93091 -0.000809 -0.000336 -0.000907 +P 5.85464 17.56021 14.63365 -0.000121 -0.00142 0.002561 +P 5.85464 14.63365 17.56021 -0.000121 0.002561 -0.00142 +P 11.70923 0.00219 2.93091 -0.000336 -0.000809 -0.000907 +P 0.00219 2.93091 11.70923 -0.000809 -0.000907 -0.000336 +P 11.70923 2.93091 0.00219 -0.000336 -0.000907 -0.000809 +P 17.55445 5.84981 2.92221 0.002319 -0.003356 -0.001774 +P 2.93091 0.00219 11.70923 -0.000907 -0.000809 -0.000336 +P 17.55445 2.92221 5.84981 0.002319 -0.001774 -0.003356 +P 2.93091 11.70923 0.00219 -0.000907 -0.000336 -0.000809 +P 5.84981 17.55445 2.92221 -0.003356 0.002319 -0.001774 +P 2.92221 17.55445 5.84981 -0.001774 0.002319 -0.003356 +P 5.84981 2.92221 17.55445 -0.003356 -0.001774 0.002319 +P 2.92221 5.84981 17.55445 -0.001774 -0.003356 0.002319 +P 0.00442 0.00442 8.77849 -0.001862 -0.001862 -0.006868 +P 0.00442 8.77849 0.00442 -0.001862 -0.006868 -0.001862 +P 8.77849 0.00442 0.00442 -0.006868 -0.001862 -0.001862 +P 0.00407 0.00407 14.63617 -0.002113 -0.002113 -0.001484 +P 0.00407 14.63617 0.00407 -0.002113 -0.001484 -0.002113 +P 14.63617 0.00407 0.00407 -0.001484 -0.002113 -0.002113 +P 17.56004 17.56004 2.92728 -0.000853 -0.000853 -0.002169 +P 17.56004 2.92728 17.56004 -0.000853 -0.002169 -0.000853 +P 2.92728 17.56004 17.56004 -0.002169 -0.000853 -0.000853 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94040106 stress="-7.13971 0.46679 0.46679 0.46679 -7.13971 0.46679 0.46679 0.46679 -7.13971" pbc="T T T" +In 8.81566 8.81566 8.81566 -0.031344 -0.031344 -0.031344 +In 10.33455 10.33455 10.33455 0.129518 0.129518 0.129518 +In 10.26356 7.20805 7.20805 0.156116 -0.084133 -0.084133 +In 7.20805 10.26356 7.20805 -0.084133 0.156116 -0.084133 +In 7.20805 7.20805 10.26356 -0.084133 -0.084133 0.156116 +In 13.1615 10.25619 7.34119 0.004738 -0.023805 -0.01959 +In 13.1615 7.34119 10.25619 0.004738 -0.01959 -0.023805 +In 10.25619 13.1615 7.34119 -0.023805 0.004738 -0.01959 +In 10.25619 7.34119 13.1615 -0.023805 -0.01959 0.004738 +In 7.34119 13.1615 10.25619 -0.01959 0.004738 -0.023805 +In 7.34119 10.25619 13.1615 -0.01959 -0.023805 0.004738 +In 10.24253 10.24253 4.39265 -0.000566 -0.000566 0.009321 +In 10.24253 4.39265 10.24253 -0.000566 0.009321 -0.000566 +In 4.39265 10.24253 10.24253 0.009321 -0.000566 -0.000566 +In 7.30562 7.30562 4.36598 0.00494 0.00494 0.000987 +In 7.30562 4.36598 7.30562 0.00494 0.000987 0.00494 +In 4.36598 7.30562 7.30562 0.000987 0.00494 0.00494 +In 13.22097 13.22097 10.26274 0.007662 0.007662 0.014231 +In 13.22097 10.26274 13.22097 0.007662 0.014231 0.007662 +In 10.26274 13.22097 13.22097 0.014231 0.007662 0.007662 +In 13.18419 7.3194 4.38079 -5.3e-5 0.013674 0.002012 +In 13.18419 4.38079 7.3194 -5.3e-5 0.002012 0.013674 +In 7.3194 13.18419 4.38079 0.013674 -5.3e-5 0.002012 +In 4.38079 13.18419 7.3194 0.002012 -5.3e-5 0.013674 +In 7.3194 4.38079 13.18419 0.013674 0.002012 -5.3e-5 +In 4.38079 7.3194 13.18419 0.002012 0.013674 -5.3e-5 +In 10.25057 4.3483 4.3483 0.002378 0.000818 0.000818 +In 4.3483 10.25057 4.3483 0.000818 0.002378 0.000818 +In 4.3483 4.3483 10.25057 0.000818 0.000818 0.002378 +In 16.09748 10.25227 10.25227 0.005119 -0.003691 -0.003691 +In 10.25227 16.09748 10.25227 -0.003691 0.005119 -0.003691 +In 10.25227 10.25227 16.09748 -0.003691 -0.003691 0.005119 +In 16.09542 7.32242 7.32242 -0.001137 -0.003806 -0.003806 +In 13.1704 13.1704 4.39696 -0.000308 -0.000308 -0.003576 +In 13.1704 4.39696 13.1704 -0.000308 -0.003576 -0.000308 +In 7.32242 16.09542 7.32242 -0.003806 -0.001137 -0.003806 +In 7.32242 7.32242 16.09542 -0.003806 -0.003806 -0.001137 +In 4.39696 13.1704 13.1704 -0.003576 -0.000308 -0.000308 +In 10.24506 7.31832 1.46198 0.000486 -0.001602 0.002308 +In 7.31832 10.24506 1.46198 -0.001602 0.000486 0.002308 +In 10.24506 1.46198 7.31832 0.000486 0.002308 -0.001602 +In 7.31832 1.46198 10.24506 -0.001602 0.002308 0.000486 +In 1.46198 10.24506 7.31832 0.002308 0.000486 -0.001602 +In 1.46198 7.31832 10.24506 0.002308 -0.001602 0.000486 +In 4.38404 4.38404 4.38404 -0.000632 -0.000632 -0.000632 +In 16.09749 13.1717 7.31989 0.003862 -0.001931 -0.002706 +In 13.1717 16.09749 7.31989 -0.001931 0.003862 -0.002706 +In 16.09749 7.31989 13.1717 0.003862 -0.002706 -0.001931 +In 13.1717 7.31989 16.09749 -0.001931 -0.002706 0.003862 +In 7.31989 16.09749 13.1717 -0.002706 0.003862 -0.001931 +In 7.31989 13.1717 16.09749 -0.002706 -0.001931 0.003862 +In 16.09756 10.24833 4.39504 -0.001627 -0.004254 -0.003944 +In 16.09756 4.39504 10.24833 -0.001627 -0.003944 -0.004254 +In 10.24833 16.09756 4.39504 -0.004254 -0.001627 -0.003944 +In 10.24833 4.39504 16.09756 -0.004254 -0.003944 -0.001627 +In 4.39504 16.09756 10.24833 -0.003944 -0.001627 -0.004254 +In 4.39504 10.24833 16.09756 -0.003944 -0.004254 -0.001627 +In 13.17224 10.24796 1.46373 0.002657 -0.00177 0.004009 +In 10.24796 13.17224 1.46373 -0.00177 0.002657 0.004009 +In 13.17224 1.46373 10.24796 0.002657 0.004009 -0.00177 +In 10.24796 1.46373 13.17224 -0.00177 0.004009 0.002657 +In 1.46373 13.17224 10.24796 0.004009 0.002657 -0.00177 +In 1.46373 10.24796 13.17224 0.004009 -0.00177 0.002657 +In 7.31422 4.38512 1.45156 0.001237 -0.000808 -0.000333 +In 7.31422 1.45156 4.38512 0.001237 -0.000333 -0.000808 +In 4.38512 7.31422 1.45156 -0.000808 0.001237 -0.000333 +In 4.38512 1.45156 7.31422 -0.000808 -0.000333 0.001237 +In 1.45156 7.31422 4.38512 -0.000333 0.001237 -0.000808 +In 1.45156 4.38512 7.31422 -0.000333 -0.000808 0.001237 +In 16.1146 13.18375 13.18375 0.00088 0.003931 0.003931 +In 13.18375 16.1146 13.18375 0.003931 0.00088 0.003931 +In 13.18375 13.18375 16.1146 0.003931 0.003931 0.00088 +In 16.09485 4.38929 4.38929 -0.001129 0.002802 0.002802 +In 4.38929 16.09485 4.38929 0.002802 -0.001129 0.002802 +In 4.38929 4.38929 16.09485 0.002802 0.002802 -0.001129 +In 13.17419 4.39253 1.46251 -0.001207 0.000373 0.002821 +In 13.17419 1.46251 4.39253 -0.001207 0.002821 0.000373 +In 4.39253 13.17419 1.46251 0.000373 -0.001207 0.002821 +In 1.46251 13.17419 4.39253 0.002821 -0.001207 0.000373 +In 4.39253 1.46251 13.17419 0.000373 0.002821 -0.001207 +In 1.46251 4.39253 13.17419 0.002821 0.000373 -0.001207 +In 16.11586 16.11586 10.25326 0.000201 0.000201 0.004375 +In 16.11586 10.25326 16.11586 0.000201 0.004375 0.000201 +In 10.25326 16.11586 16.11586 0.004375 0.000201 0.000201 +In 16.09781 7.31613 1.45942 -0.000551 0.005367 0.002499 +In 16.09781 1.45942 7.31613 -0.000551 0.002499 0.005367 +In 7.31613 16.09781 1.45942 0.005367 -0.000551 0.002499 +In 1.45942 16.09781 7.31613 0.002499 -0.000551 0.005367 +In 7.31613 1.45942 16.09781 0.005367 0.002499 -0.000551 +In 1.45942 7.31613 16.09781 0.002499 0.005367 -0.000551 +In 10.25022 1.45581 1.45581 0.000656 -0.000535 -0.000535 +In 1.45581 10.25022 1.45581 -0.000535 0.000656 -0.000535 +In 1.45581 1.45581 10.25022 -0.000535 -0.000535 0.000656 +In 16.09829 16.09829 4.39325 0.001035 0.001035 -0.000219 +In 16.09829 4.39325 16.09829 0.001035 -0.000219 0.001035 +In 16.10234 13.17659 1.47231 0.001152 0.001123 -0.000861 +In 4.39325 16.09829 16.09829 -0.000219 0.001035 0.001035 +In 13.17659 16.10234 1.47231 0.001123 0.001152 -0.000861 +In 16.10234 1.47231 13.17659 0.001152 -0.000861 0.001123 +In 13.17659 1.47231 16.10234 0.001123 -0.000861 0.001152 +In 1.47231 16.10234 13.17659 -0.000861 0.001152 0.001123 +In 1.47231 13.17659 16.10234 -0.000861 0.001123 0.001152 +In 4.38888 1.46122 1.46122 0.001583 0.000668 0.000668 +In 1.46122 4.38888 1.46122 0.000668 0.001583 0.000668 +In 1.46122 1.46122 4.38888 0.000668 0.000668 0.001583 +In 16.1045 16.1045 16.1045 0.001556 0.001556 0.001556 +In 16.09894 1.4656 1.4656 0.000827 0.001229 0.001229 +In 1.4656 16.09894 1.4656 0.001229 0.000827 0.001229 +In 1.4656 1.4656 16.09894 0.001229 0.001229 0.000827 +P 11.76717 11.76717 8.81763 0.004438 0.004438 -0.037545 +P 11.76717 8.81763 11.76717 0.004438 -0.037545 0.004438 +P 8.81763 11.76717 11.76717 -0.037545 0.004438 0.004438 +P 11.72031 8.78184 5.84826 0.025446 -0.007118 -0.029785 +P 11.72031 5.84826 8.78184 0.025446 -0.029785 -0.007118 +P 8.78184 11.72031 5.84826 -0.007118 0.025446 -0.029785 +P 8.78184 5.84826 11.72031 -0.007118 -0.029785 0.025446 +P 5.84826 11.72031 8.78184 -0.029785 0.025446 -0.007118 +P 5.84826 8.78184 11.72031 -0.029785 -0.007118 0.025446 +P 8.75632 5.7878 5.7878 -0.010174 -0.009276 -0.009276 +P 5.7878 8.75632 5.7878 -0.009276 -0.010174 -0.009276 +P 5.7878 5.7878 8.75632 -0.009276 -0.009276 -0.010174 +P 14.63598 8.78715 8.78715 -0.002645 0.003143 0.003143 +P 8.78715 14.63598 8.78715 0.003143 -0.002645 0.003143 +P 8.78715 8.78715 14.63598 0.003143 0.003143 -0.002645 +P 8.77965 8.77965 2.92598 0.002018 0.002018 0.001879 +P 8.77965 2.92598 8.77965 0.002018 0.001879 0.002018 +P 2.92598 8.77965 8.77965 0.001879 0.002018 0.002018 +P 14.65326 11.72455 11.72455 -0.004225 -0.005507 -0.005507 +P 11.72455 14.65326 11.72455 -0.005507 -0.004225 -0.005507 +P 11.72455 11.72455 14.65326 -0.005507 -0.005507 -0.004225 +P 14.6313 11.70546 5.86033 -0.0032 0.003198 0.004205 +P 11.70546 14.6313 5.86033 0.003198 -0.0032 0.004205 +P 14.6313 5.86033 11.70546 -0.0032 0.004205 0.003198 +P 11.70546 5.86033 14.6313 0.003198 0.004205 -0.0032 +P 5.86033 14.6313 11.70546 0.004205 -0.0032 0.003198 +P 5.86033 11.70546 14.6313 0.004205 0.003198 -0.0032 +P 14.63582 5.85602 5.85602 -0.001344 -0.001798 -0.001798 +P 11.70828 11.70828 2.92904 -0.000969 -0.000969 0.00203 +P 11.70828 2.92904 11.70828 -0.000969 0.00203 -0.000969 +P 5.85602 14.63582 5.85602 -0.001798 -0.001344 -0.001798 +P 5.85602 5.85602 14.63582 -0.001798 -0.001798 -0.001344 +P 2.92904 11.70828 11.70828 0.00203 -0.000969 -0.000969 +P 11.70955 5.85464 2.92618 0.001909 0.001258 0.000615 +P 11.70955 2.92618 5.85464 0.001909 0.000615 0.001258 +P 5.85464 11.70955 2.92618 0.001258 0.001909 0.000615 +P 2.92618 11.70955 5.85464 0.000615 0.001909 0.001258 +P 5.85464 2.92618 11.70955 0.001258 0.000615 0.001909 +P 2.92618 5.85464 11.70955 0.000615 0.001258 0.001909 +P 5.8415 5.8415 2.90896 0.0014 0.0014 0.003782 +P 5.8415 2.90896 5.8415 0.0014 0.003782 0.0014 +P 2.90896 5.8415 5.8415 0.003782 0.0014 0.0014 +P 14.66635 14.66635 8.78011 -0.008214 -0.008214 -0.002791 +P 14.66635 8.78011 14.66635 -0.008214 -0.002791 -0.008214 +P 8.78011 14.66635 14.66635 -0.002791 -0.008214 -0.008214 +P 14.64355 8.78704 2.92043 0.002948 -0.004118 -0.003978 +P 14.64355 2.92043 8.78704 0.002948 -0.003978 -0.004118 +P 8.78704 14.64355 2.92043 -0.004118 0.002948 -0.003978 +P 8.78704 2.92043 14.64355 -0.004118 -0.003978 0.002948 +P 2.92043 14.64355 8.78704 -0.003978 0.002948 -0.004118 +P 2.92043 8.78704 14.64355 -0.003978 -0.004118 0.002948 +P 8.76933 2.90249 2.90249 0.000526 0.001238 0.001238 +P 2.90249 8.76933 2.90249 0.001238 0.000526 0.001238 +P 2.90249 2.90249 8.76933 0.001238 0.001238 0.000526 +P 0.0011 11.70973 8.7831 -0.000536 0.000298 0.001787 +P 0.0011 8.7831 11.70973 -0.000536 0.001787 0.000298 +P 11.70973 0.0011 8.7831 0.000298 -0.000536 0.001787 +P 8.7831 0.0011 11.70973 0.001787 -0.000536 0.000298 +P 11.70973 8.7831 0.0011 0.000298 0.001787 -0.000536 +P 8.7831 11.70973 0.0011 0.001787 0.000298 -0.000536 +P 17.56016 8.78124 5.85481 -0.000444 0.001156 0.001572 +P 17.56016 5.85481 8.78124 -0.000444 0.001572 0.001156 +P 8.78124 17.56016 5.85481 0.001156 -0.000444 0.001572 +P 5.85481 17.56016 8.78124 0.001572 -0.000444 0.001156 +P 8.78124 5.85481 17.56016 0.001156 0.001572 -0.000444 +P 5.85481 8.78124 17.56016 0.001572 0.001156 -0.000444 +P 14.64309 14.64309 14.64309 -0.002224 -0.002224 -0.002224 +P 14.63499 14.63499 2.93392 -0.001024 -0.001024 -0.000522 +P 14.63499 2.93392 14.63499 -0.001024 -0.000522 -0.001024 +P 2.93392 14.63499 14.63499 -0.000522 -0.001024 -0.001024 +P 14.63236 2.92746 2.92746 0.000719 -0.000397 -0.000397 +P 2.92746 14.63236 2.92746 -0.000397 0.000719 -0.000397 +P 2.92746 2.92746 14.63236 -0.000397 -0.000397 0.000719 +P 2.92176 2.92176 2.92176 -7.1e-5 -7.1e-5 -7.1e-5 +P 0.01 14.64336 11.71319 -0.002544 -0.003661 -0.000605 +P 0.01 11.71319 14.64336 -0.002544 -0.000605 -0.003661 +P 14.64336 0.01 11.71319 -0.003661 -0.002544 -0.000605 +P 14.64336 11.71319 0.01 -0.003661 -0.000605 -0.002544 +P 11.71319 0.01 14.64336 -0.000605 -0.002544 -0.003661 +P 11.71319 14.64336 0.01 -0.000605 -0.003661 -0.002544 +P 17.56014 14.63377 5.85463 0.000129 0.000618 2.2e-5 +P 14.63377 17.56014 5.85463 0.000618 0.000129 2.2e-5 +P 17.56014 5.85463 14.63377 0.000129 2.2e-5 0.000618 +P 14.63377 5.85463 17.56014 0.000618 2.2e-5 0.000129 +P 0.00216 11.70922 2.93087 -0.001419 0.000898 0.000687 +P 5.85463 17.56014 14.63377 2.2e-5 0.000129 0.000618 +P 5.85463 14.63377 17.56014 2.2e-5 0.000618 0.000129 +P 11.70922 0.00216 2.93087 0.000898 -0.001419 0.000687 +P 0.00216 2.93087 11.70922 -0.001419 0.000687 0.000898 +P 11.70922 2.93087 0.00216 0.000898 0.000687 -0.001419 +P 17.55456 5.84965 2.92213 0.000518 -0.001227 -0.000242 +P 2.93087 0.00216 11.70922 0.000687 -0.001419 0.000898 +P 17.55456 2.92213 5.84965 0.000518 -0.000242 -0.001227 +P 2.93087 11.70922 0.00216 0.000687 0.000898 -0.001419 +P 5.84965 17.55456 2.92213 -0.001227 0.000518 -0.000242 +P 2.92213 17.55456 5.84965 -0.000242 0.000518 -0.001227 +P 5.84965 2.92213 17.55456 -0.001227 -0.000242 0.000518 +P 2.92213 5.84965 17.55456 -0.000242 -0.001227 0.000518 +P 0.00433 0.00433 8.77816 -0.002344 -0.002344 -0.00261 +P 0.00433 8.77816 0.00433 -0.002344 -0.00261 -0.002344 +P 8.77816 0.00433 0.00433 -0.00261 -0.002344 -0.002344 +P 0.00397 0.00397 14.6361 -0.001111 -0.001111 -6.1e-5 +P 0.00397 14.6361 0.00397 -0.001111 -6.1e-5 -0.001111 +P 14.6361 0.00397 0.00397 -6.1e-5 -0.001111 -0.001111 +P 17.56 17.56 2.92718 -8.8e-5 -8.8e-5 -0.001063 +P 17.56 2.92718 17.56 -8.8e-5 -0.001063 -8.8e-5 +P 2.92718 17.56 17.56 -0.001063 -8.8e-5 -8.8e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94231334 stress="-7.14061 0.34006 0.34006 0.34006 -7.14061 0.34006 0.34006 0.34006 -7.14061" pbc="T T T" +In 8.80725 8.80725 8.80725 0.079307 0.079307 0.079307 +In 10.34944 10.34944 10.34944 -0.046117 -0.046117 -0.046117 +In 10.27001 7.20327 7.20327 0.132049 -0.041188 -0.041188 +In 7.20327 10.27001 7.20327 -0.041188 0.132049 -0.041188 +In 7.20327 7.20327 10.27001 -0.041188 -0.041188 0.132049 +In 13.16148 10.25568 7.34039 0.009057 -0.031427 -0.017812 +In 13.16148 7.34039 10.25568 0.009057 -0.017812 -0.031427 +In 10.25568 13.16148 7.34039 -0.031427 0.009057 -0.017812 +In 10.25568 7.34039 13.16148 -0.031427 -0.017812 0.009057 +In 7.34039 13.16148 10.25568 -0.017812 0.009057 -0.031427 +In 7.34039 10.25568 13.16148 -0.017812 -0.031427 0.009057 +In 10.24267 10.24267 4.39312 -0.003742 -0.003742 0.006251 +In 10.24267 4.39312 10.24267 -0.003742 0.006251 -0.003742 +In 4.39312 10.24267 10.24267 0.006251 -0.003742 -0.003742 +In 7.30578 7.30578 4.36624 0.004929 0.004929 -0.003995 +In 7.30578 4.36624 7.30578 0.004929 -0.003995 0.004929 +In 4.36624 7.30578 7.30578 -0.003995 0.004929 0.004929 +In 13.22147 13.22147 10.26389 0.004145 0.004145 0.002674 +In 13.22147 10.26389 13.22147 0.004145 0.002674 0.004145 +In 10.26389 13.22147 13.22147 0.002674 0.004145 0.004145 +In 13.18381 7.31998 4.38119 0.007667 0.011869 -0.004607 +In 13.18381 4.38119 7.31998 0.007667 -0.004607 0.011869 +In 7.31998 13.18381 4.38119 0.011869 0.007667 -0.004607 +In 4.38119 13.18381 7.31998 -0.004607 0.007667 0.011869 +In 7.31998 4.38119 13.18381 0.011869 -0.004607 0.007667 +In 4.38119 7.31998 13.18381 -0.004607 0.011869 0.007667 +In 10.25097 4.34837 4.34837 -0.00412 -0.000161 -0.000161 +In 4.34837 10.25097 4.34837 -0.000161 -0.00412 -0.000161 +In 4.34837 4.34837 10.25097 -0.000161 -0.000161 -0.00412 +In 16.0976 10.25211 10.25211 0.006577 -0.003184 -0.003184 +In 10.25211 16.0976 10.25211 -0.003184 0.006577 -0.003184 +In 10.25211 10.25211 16.0976 -0.003184 -0.003184 0.006577 +In 16.09538 7.32224 7.32224 -0.000946 -0.003132 -0.003132 +In 13.17034 13.17034 4.39683 0.000621 0.000621 -0.003642 +In 13.17034 4.39683 13.17034 0.000621 -0.003642 0.000621 +In 7.32224 16.09538 7.32224 -0.003132 -0.000946 -0.003132 +In 7.32224 7.32224 16.09538 -0.003132 -0.003132 -0.000946 +In 4.39683 13.17034 13.17034 -0.003642 0.000621 0.000621 +In 10.24508 7.31826 1.46212 0.000317 -0.00152 0.001202 +In 7.31826 10.24508 1.46212 -0.00152 0.000317 0.001202 +In 10.24508 1.46212 7.31826 0.000317 0.001202 -0.00152 +In 7.31826 1.46212 10.24508 -0.00152 0.001202 0.000317 +In 1.46212 10.24508 7.31826 0.001202 0.000317 -0.00152 +In 1.46212 7.31826 10.24508 0.001202 -0.00152 0.000317 +In 4.38409 4.38409 4.38409 -0.002132 -0.002132 -0.002132 +In 16.09754 13.17151 7.31971 0.005773 0.000552 -0.001184 +In 13.17151 16.09754 7.31971 0.000552 0.005773 -0.001184 +In 16.09754 7.31971 13.17151 0.005773 -0.001184 0.000552 +In 13.17151 7.31971 16.09754 0.000552 -0.001184 0.005773 +In 7.31971 16.09754 13.17151 -0.001184 0.005773 0.000552 +In 7.31971 13.17151 16.09754 -0.001184 0.000552 0.005773 +In 16.09752 10.2482 4.3949 -0.001954 -0.004819 -0.004052 +In 16.09752 4.3949 10.2482 -0.001954 -0.004052 -0.004819 +In 10.2482 16.09752 4.3949 -0.004819 -0.001954 -0.004052 +In 10.2482 4.3949 16.09752 -0.004819 -0.004052 -0.001954 +In 4.3949 16.09752 10.2482 -0.004052 -0.001954 -0.004819 +In 4.3949 10.2482 16.09752 -0.004052 -0.004819 -0.001954 +In 13.17227 10.24795 1.46388 0.0041 -0.002938 0.003941 +In 10.24795 13.17227 1.46388 -0.002938 0.0041 0.003941 +In 13.17227 1.46388 10.24795 0.0041 0.003941 -0.002938 +In 10.24795 1.46388 13.17227 -0.002938 0.003941 0.0041 +In 1.46388 13.17227 10.24795 0.003941 0.0041 -0.002938 +In 1.46388 10.24795 13.17227 0.003941 -0.002938 0.0041 +In 7.31431 4.38516 1.45157 0.000212 -0.002197 -0.000847 +In 7.31431 1.45157 4.38516 0.000212 -0.000847 -0.002197 +In 4.38516 7.31431 1.45157 -0.002197 0.000212 -0.000847 +In 4.38516 1.45157 7.31431 -0.002197 -0.000847 0.000212 +In 1.45157 7.31431 4.38516 -0.000847 0.000212 -0.002197 +In 1.45157 4.38516 7.31431 -0.000847 -0.002197 0.000212 +In 16.11458 13.18392 13.18392 0.002091 0.003613 0.003613 +In 13.18392 16.11458 13.18392 0.003613 0.002091 0.003613 +In 13.18392 13.18392 16.11458 0.003613 0.003613 0.002091 +In 16.09471 4.3895 4.3895 0.000899 0.000686 0.000686 +In 4.3895 16.09471 4.3895 0.000686 0.000899 0.000686 +In 4.3895 4.3895 16.09471 0.000686 0.000686 0.000899 +In 13.17406 4.39256 1.4627 0.000453 -4.8e-5 0.00097 +In 13.17406 1.4627 4.39256 0.000453 0.00097 -4.8e-5 +In 4.39256 13.17406 1.4627 -4.8e-5 0.000453 0.00097 +In 1.4627 13.17406 4.39256 0.00097 0.000453 -4.8e-5 +In 4.39256 1.4627 13.17406 -4.8e-5 0.00097 0.000453 +In 1.4627 4.39256 13.17406 0.00097 -4.8e-5 0.000453 +In 16.11592 16.11592 10.25372 -0.000473 -0.000473 -0.001559 +In 16.11592 10.25372 16.11592 -0.000473 -0.001559 -0.000473 +In 10.25372 16.11592 16.11592 -0.001559 -0.000473 -0.000473 +In 16.09772 7.31639 1.45956 0.000955 0.004383 0.001675 +In 16.09772 1.45956 7.31639 0.000955 0.001675 0.004383 +In 7.31639 16.09772 1.45956 0.004383 0.000955 0.001675 +In 1.45956 16.09772 7.31639 0.001675 0.000955 0.004383 +In 7.31639 1.45956 16.09772 0.004383 0.001675 0.000955 +In 1.45956 7.31639 16.09772 0.001675 0.004383 0.000955 +In 10.25044 1.45582 1.45582 -0.003589 -0.001111 -0.001111 +In 1.45582 10.25044 1.45582 -0.001111 -0.003589 -0.001111 +In 1.45582 1.45582 10.25044 -0.001111 -0.001111 -0.003589 +In 16.09835 16.09835 4.39328 0.000617 0.000617 -0.000879 +In 16.09835 4.39328 16.09835 0.000617 -0.000879 0.000617 +In 16.10243 13.17665 1.47228 9.6e-5 0.000662 -0.000778 +In 4.39328 16.09835 16.09835 -0.000879 0.000617 0.000617 +In 13.17665 16.10243 1.47228 0.000662 9.6e-5 -0.000778 +In 16.10243 1.47228 13.17665 9.6e-5 -0.000778 0.000662 +In 13.17665 1.47228 16.10243 0.000662 -0.000778 9.6e-5 +In 1.47228 16.10243 13.17665 -0.000778 9.6e-5 0.000662 +In 1.47228 13.17665 16.10243 -0.000778 0.000662 9.6e-5 +In 4.38901 1.46125 1.46125 -8.7e-5 0.000455 0.000455 +In 1.46125 4.38901 1.46125 0.000455 -8.7e-5 0.000455 +In 1.46125 1.46125 4.38901 0.000455 0.000455 -8.7e-5 +In 16.10458 16.10458 16.10458 0.00095 0.00095 0.00095 +In 16.09898 1.46569 1.46569 0.000712 0.000333 0.000333 +In 1.46569 16.09898 1.46569 0.000333 0.000712 0.000333 +In 1.46569 1.46569 16.09898 0.000333 0.000333 0.000712 +P 11.7656 11.7656 8.81726 0.036611 0.036611 -0.058349 +P 11.7656 8.81726 11.7656 0.036611 -0.058349 0.036611 +P 8.81726 11.7656 11.7656 -0.058349 0.036611 0.036611 +P 11.72078 8.78117 5.84773 0.035025 0.001402 -0.041056 +P 11.72078 5.84773 8.78117 0.035025 -0.041056 0.001402 +P 8.78117 11.72078 5.84773 0.001402 0.035025 -0.041056 +P 8.78117 5.84773 11.72078 0.001402 -0.041056 0.035025 +P 5.84773 11.72078 8.78117 -0.041056 0.035025 0.001402 +P 5.84773 8.78117 11.72078 -0.041056 0.001402 0.035025 +P 8.75598 5.78802 5.78802 -0.010458 -0.019731 -0.019731 +P 5.78802 8.75598 5.78802 -0.019731 -0.010458 -0.019731 +P 5.78802 5.78802 8.75598 -0.019731 -0.019731 -0.010458 +P 14.63601 8.78737 8.78737 -0.005292 0.00114 0.00114 +P 8.78737 14.63601 8.78737 0.00114 -0.005292 0.00114 +P 8.78737 8.78737 14.63601 0.00114 0.00114 -0.005292 +P 8.77964 8.77964 2.92591 0.003682 0.003682 0.004539 +P 8.77964 2.92591 8.77964 0.003682 0.004539 0.003682 +P 2.92591 8.77964 8.77964 0.004539 0.003682 0.003682 +P 14.6529 11.72437 11.72437 7.0e-6 -0.005705 -0.005705 +P 11.72437 14.6529 11.72437 -0.005705 7.0e-6 -0.005705 +P 11.72437 11.72437 14.6529 -0.005705 -0.005705 7.0e-6 +P 14.63134 11.70567 5.86058 -0.00644 0.001395 0.00243 +P 11.70567 14.63134 5.86058 0.001395 -0.00644 0.00243 +P 14.63134 5.86058 11.70567 -0.00644 0.00243 0.001395 +P 11.70567 5.86058 14.63134 0.001395 0.00243 -0.00644 +P 5.86058 14.63134 11.70567 0.00243 -0.00644 0.001395 +P 5.86058 11.70567 14.63134 0.00243 0.001395 -0.00644 +P 14.63604 5.85591 5.85591 -0.006852 -0.000733 -0.000733 +P 11.70831 11.70831 2.92902 -0.002088 -0.002088 0.003677 +P 11.70831 2.92902 11.70831 -0.002088 0.003677 -0.002088 +P 5.85591 14.63604 5.85591 -0.000733 -0.006852 -0.000733 +P 5.85591 5.85591 14.63604 -0.000733 -0.000733 -0.006852 +P 2.92902 11.70831 11.70831 0.003677 -0.002088 -0.002088 +P 11.70953 5.85456 2.9261 0.003724 0.003875 0.002614 +P 11.70953 2.9261 5.85456 0.003724 0.002614 0.003875 +P 5.85456 11.70953 2.9261 0.003875 0.003724 0.002614 +P 2.9261 11.70953 5.85456 0.002614 0.003724 0.003875 +P 5.85456 2.9261 11.70953 0.003875 0.002614 0.003724 +P 2.9261 5.85456 11.70953 0.002614 0.003875 0.003724 +P 5.84144 5.84144 2.909 0.003725 0.003725 0.005703 +P 5.84144 2.909 5.84144 0.003725 0.005703 0.003725 +P 2.909 5.84144 5.84144 0.005703 0.003725 0.003725 +P 14.66592 14.66592 8.77995 -0.005794 -0.005794 -0.001639 +P 14.66592 8.77995 14.66592 -0.005794 -0.001639 -0.005794 +P 8.77995 14.66592 14.66592 -0.001639 -0.005794 -0.005794 +P 14.64372 8.78688 2.92028 0.001756 -0.00391 -0.003992 +P 14.64372 2.92028 8.78688 0.001756 -0.003992 -0.00391 +P 8.78688 14.64372 2.92028 -0.00391 0.001756 -0.003992 +P 8.78688 2.92028 14.64372 -0.00391 -0.003992 0.001756 +P 2.92028 14.64372 8.78688 -0.003992 0.001756 -0.00391 +P 2.92028 8.78688 14.64372 -0.003992 -0.00391 0.001756 +P 8.76921 2.90257 2.90257 0.00344 0.000457 0.000457 +P 2.90257 8.76921 2.90257 0.000457 0.00344 0.000457 +P 2.90257 2.90257 8.76921 0.000457 0.000457 0.00344 +P 0.00102 11.70975 8.78318 0.000608 -4.4e-5 0.001479 +P 0.00102 8.78318 11.70975 0.000608 0.001479 -4.4e-5 +P 11.70975 0.00102 8.78318 -4.4e-5 0.000608 0.001479 +P 8.78318 0.00102 11.70975 0.001479 0.000608 -4.4e-5 +P 11.70975 8.78318 0.00102 -4.4e-5 0.001479 0.000608 +P 8.78318 11.70975 0.00102 0.001479 -4.4e-5 0.000608 +P 17.56017 8.78126 5.85483 -0.000957 0.001749 0.002332 +P 17.56017 5.85483 8.78126 -0.000957 0.002332 0.001749 +P 8.78126 17.56017 5.85483 0.001749 -0.000957 0.002332 +P 5.85483 17.56017 8.78126 0.002332 -0.000957 0.001749 +P 8.78126 5.85483 17.56017 0.001749 0.002332 -0.000957 +P 5.85483 8.78126 17.56017 0.002332 0.001749 -0.000957 +P 14.64296 14.64296 14.64296 -0.001308 -0.001308 -0.001308 +P 14.63494 14.63494 2.93391 -0.000598 -0.000598 -0.00055 +P 14.63494 2.93391 14.63494 -0.000598 -0.00055 -0.000598 +P 2.93391 14.63494 14.63494 -0.00055 -0.000598 -0.000598 +P 14.6324 2.92738 2.92738 0.00046 0.000942 0.000942 +P 2.92738 14.6324 2.92738 0.000942 0.00046 0.000942 +P 2.92738 2.92738 14.6324 0.000942 0.000942 0.00046 +P 2.92174 2.92174 2.92174 0.000317 0.000317 0.000317 +P 0.00985 14.6433 11.71308 -0.001418 -0.005124 0.00113 +P 0.00985 11.71308 14.6433 -0.001418 0.00113 -0.005124 +P 14.6433 0.00985 11.71308 -0.005124 -0.001418 0.00113 +P 14.6433 11.71308 0.00985 -0.005124 0.00113 -0.001418 +P 11.71308 0.00985 14.6433 0.00113 -0.001418 -0.005124 +P 11.71308 14.6433 0.00985 0.00113 -0.005124 -0.001418 +P 17.56009 14.63386 5.85463 0.001078 -0.000693 0.000201 +P 14.63386 17.56009 5.85463 -0.000693 0.001078 0.000201 +P 17.56009 5.85463 14.63386 0.001078 0.000201 -0.000693 +P 14.63386 5.85463 17.56009 -0.000693 0.000201 0.001078 +P 0.00213 11.70921 2.93084 -0.001931 0.001881 0.00187 +P 5.85463 17.56009 14.63386 0.000201 0.001078 -0.000693 +P 5.85463 14.63386 17.56009 0.000201 -0.000693 0.001078 +P 11.70921 0.00213 2.93084 0.001881 -0.001931 0.00187 +P 0.00213 2.93084 11.70921 -0.001931 0.00187 0.001881 +P 11.70921 2.93084 0.00213 0.001881 0.00187 -0.001931 +P 17.55464 5.84953 2.92207 -0.000673 0.000245 0.000807 +P 2.93084 0.00213 11.70921 0.00187 -0.001931 0.001881 +P 17.55464 2.92207 5.84953 -0.000673 0.000807 0.000245 +P 2.93084 11.70921 0.00213 0.00187 0.001881 -0.001931 +P 5.84953 17.55464 2.92207 0.000245 -0.000673 0.000807 +P 2.92207 17.55464 5.84953 0.000807 -0.000673 0.000245 +P 5.84953 2.92207 17.55464 0.000245 0.000807 -0.000673 +P 2.92207 5.84953 17.55464 0.000807 0.000245 -0.000673 +P 0.00426 0.00426 8.77793 -0.002903 -0.002903 0.000232 +P 0.00426 8.77793 0.00426 -0.002903 0.000232 -0.002903 +P 8.77793 0.00426 0.00426 0.000232 -0.002903 -0.002903 +P 0.0039 0.0039 14.63605 -0.00043 -0.00043 0.000942 +P 0.0039 14.63605 0.0039 -0.00043 0.000942 -0.00043 +P 14.63605 0.0039 0.0039 0.000942 -0.00043 -0.00043 +P 17.55997 17.55997 2.9271 0.00044 0.00044 -0.000284 +P 17.55997 2.9271 17.55997 0.00044 -0.000284 0.00044 +P 2.9271 17.55997 17.55997 -0.000284 0.00044 0.00044 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94806815 stress="-7.14016 0.32773 0.32773 0.32773 -7.14016 0.32773 0.32773 0.32773 -7.14016" pbc="T T T" +In 8.80973 8.80973 8.80973 0.031766 0.031766 0.031766 +In 10.35025 10.35025 10.35025 -0.025607 -0.025607 -0.025607 +In 10.27872 7.19992 7.19992 0.066936 -0.017644 -0.017644 +In 7.19992 10.27872 7.19992 -0.017644 0.066936 -0.017644 +In 7.19992 7.19992 10.27872 -0.017644 -0.017644 0.066936 +In 13.16198 10.25383 7.33922 0.01015 -0.017712 -0.012815 +In 13.16198 7.33922 10.25383 0.01015 -0.012815 -0.017712 +In 10.25383 13.16198 7.33922 -0.017712 0.01015 -0.012815 +In 10.25383 7.33922 13.16198 -0.017712 -0.012815 0.01015 +In 7.33922 13.16198 10.25383 -0.012815 0.01015 -0.017712 +In 7.33922 10.25383 13.16198 -0.012815 -0.017712 0.01015 +In 10.24249 10.24249 4.39358 -0.003048 -0.003048 -0.001338 +In 10.24249 4.39358 10.24249 -0.003048 -0.001338 -0.003048 +In 4.39358 10.24249 10.24249 -0.001338 -0.003048 -0.003048 +In 7.30609 7.30609 4.36608 0.004541 0.004541 -0.003094 +In 7.30609 4.36608 7.30609 0.004541 -0.003094 0.004541 +In 4.36608 7.30609 7.30609 -0.003094 0.004541 0.004541 +In 13.22181 13.22181 10.26429 -9.5e-5 -9.5e-5 -0.00257 +In 13.22181 10.26429 13.22181 -9.5e-5 -0.00257 -9.5e-5 +In 10.26429 13.22181 13.22181 -0.00257 -9.5e-5 -9.5e-5 +In 13.18415 7.32077 4.38103 0.015424 -0.001325 -0.015028 +In 13.18415 4.38103 7.32077 0.015424 -0.015028 -0.001325 +In 7.32077 13.18415 4.38103 -0.001325 0.015424 -0.015028 +In 4.38103 13.18415 7.32077 -0.015028 0.015424 -0.001325 +In 7.32077 4.38103 13.18415 -0.001325 -0.015028 0.015424 +In 4.38103 7.32077 13.18415 -0.015028 -0.001325 0.015424 +In 10.25083 4.34838 4.34838 -0.000756 -0.002587 -0.002587 +In 4.34838 10.25083 4.34838 -0.002587 -0.000756 -0.002587 +In 4.34838 4.34838 10.25083 -0.002587 -0.002587 -0.000756 +In 16.09799 10.2519 10.2519 0.004253 -0.001461 -0.001461 +In 10.2519 16.09799 10.2519 -0.001461 0.004253 -0.001461 +In 10.2519 10.2519 16.09799 -0.001461 -0.001461 0.004253 +In 16.09531 7.32203 7.32203 -0.001577 -0.001708 -0.001708 +In 13.17036 13.17036 4.3966 0.00035 0.00035 -0.001568 +In 13.17036 4.3966 13.17036 0.00035 -0.001568 0.00035 +In 7.32203 16.09531 7.32203 -0.001708 -0.001577 -0.001708 +In 7.32203 7.32203 16.09531 -0.001708 -0.001708 -0.001577 +In 4.3966 13.17036 13.17036 -0.001568 0.00035 0.00035 +In 10.2451 7.31817 1.46221 0.001583 -0.00076 0.001109 +In 7.31817 10.2451 1.46221 -0.00076 0.001583 0.001109 +In 10.2451 1.46221 7.31817 0.001583 0.001109 -0.00076 +In 7.31817 1.46221 10.2451 -0.00076 0.001109 0.001583 +In 1.46221 10.2451 7.31817 0.001109 0.001583 -0.00076 +In 1.46221 7.31817 10.2451 0.001109 -0.00076 0.001583 +In 4.38398 4.38398 4.38398 -0.000292 -0.000292 -0.000292 +In 16.09787 13.17149 7.31961 0.002269 0.000135 -0.000604 +In 13.17149 16.09787 7.31961 0.000135 0.002269 -0.000604 +In 16.09787 7.31961 13.17149 0.002269 -0.000604 0.000135 +In 13.17149 7.31961 16.09787 0.000135 -0.000604 0.002269 +In 7.31961 16.09787 13.17149 -0.000604 0.002269 0.000135 +In 7.31961 13.17149 16.09787 -0.000604 0.000135 0.002269 +In 16.09741 10.2479 4.39465 -0.003008 0.000598 -0.000613 +In 16.09741 4.39465 10.2479 -0.003008 -0.000613 0.000598 +In 10.2479 16.09741 4.39465 0.000598 -0.003008 -0.000613 +In 10.2479 4.39465 16.09741 0.000598 -0.000613 -0.003008 +In 4.39465 16.09741 10.2479 -0.000613 -0.003008 0.000598 +In 4.39465 10.2479 16.09741 -0.000613 0.000598 -0.003008 +In 13.1725 10.24779 1.46413 0.001613 -0.001009 0.002175 +In 10.24779 13.1725 1.46413 -0.001009 0.001613 0.002175 +In 13.1725 1.46413 10.24779 0.001613 0.002175 -0.001009 +In 10.24779 1.46413 13.1725 -0.001009 0.002175 0.001613 +In 1.46413 13.1725 10.24779 0.002175 0.001613 -0.001009 +In 1.46413 10.24779 13.1725 0.002175 -0.001009 0.001613 +In 7.31434 4.38505 1.45152 1.1e-5 -0.000144 0.000618 +In 7.31434 1.45152 4.38505 1.1e-5 0.000618 -0.000144 +In 4.38505 7.31434 1.45152 -0.000144 1.1e-5 0.000618 +In 4.38505 1.45152 7.31434 -0.000144 0.000618 1.1e-5 +In 1.45152 7.31434 4.38505 0.000618 1.1e-5 -0.000144 +In 1.45152 4.38505 7.31434 0.000618 -0.000144 1.1e-5 +In 16.11469 13.18415 13.18415 -0.001508 -0.000467 -0.000467 +In 13.18415 16.11469 13.18415 -0.000467 -0.001508 -0.000467 +In 13.18415 13.18415 16.11469 -0.000467 -0.000467 -0.001508 +In 16.09473 4.38958 4.38958 0.000162 0.000137 0.000137 +In 4.38958 16.09473 4.38958 0.000137 0.000162 0.000137 +In 4.38958 4.38958 16.09473 0.000137 0.000137 0.000162 +In 13.17406 4.39257 1.4628 0.000159 0.000367 0.000718 +In 13.17406 1.4628 4.39257 0.000159 0.000718 0.000367 +In 4.39257 13.17406 1.4628 0.000367 0.000159 0.000718 +In 1.4628 13.17406 4.39257 0.000718 0.000159 0.000367 +In 4.39257 1.4628 13.17406 0.000367 0.000718 0.000159 +In 1.4628 4.39257 13.17406 0.000718 0.000367 0.000159 +In 16.11591 16.11591 10.25374 -0.00355 -0.00355 -0.003619 +In 16.11591 10.25374 16.11591 -0.00355 -0.003619 -0.00355 +In 10.25374 16.11591 16.11591 -0.003619 -0.00355 -0.00355 +In 16.09775 7.31668 1.45968 0.002051 0.000547 -0.001254 +In 16.09775 1.45968 7.31668 0.002051 -0.001254 0.000547 +In 7.31668 16.09775 1.45968 0.000547 0.002051 -0.001254 +In 1.45968 16.09775 7.31668 -0.001254 0.002051 0.000547 +In 7.31668 1.45968 16.09775 0.000547 -0.001254 0.002051 +In 1.45968 7.31668 16.09775 -0.001254 0.000547 0.002051 +In 10.25029 1.45576 1.45576 -0.001692 -0.00132 -0.00132 +In 1.45576 10.25029 1.45576 -0.00132 -0.001692 -0.00132 +In 1.45576 1.45576 10.25029 -0.00132 -0.00132 -0.001692 +In 16.0984 16.0984 4.39323 -5.0e-6 -5.0e-6 -0.000257 +In 16.0984 4.39323 16.0984 -5.0e-6 -0.000257 -5.0e-6 +In 16.10246 13.1767 1.47223 -0.000687 -0.000231 -0.000966 +In 4.39323 16.0984 16.0984 -0.000257 -5.0e-6 -5.0e-6 +In 13.1767 16.10246 1.47223 -0.000231 -0.000687 -0.000966 +In 16.10246 1.47223 13.1767 -0.000687 -0.000966 -0.000231 +In 13.1767 1.47223 16.10246 -0.000231 -0.000966 -0.000687 +In 1.47223 16.10246 13.1767 -0.000966 -0.000687 -0.000231 +In 1.47223 13.1767 16.10246 -0.000966 -0.000231 -0.000687 +In 4.38904 1.46128 1.46128 -3.2e-5 6.5e-5 6.5e-5 +In 1.46128 4.38904 1.46128 6.5e-5 -3.2e-5 6.5e-5 +In 1.46128 1.46128 4.38904 6.5e-5 6.5e-5 -3.2e-5 +In 16.10465 16.10465 16.10465 8.0e-5 8.0e-5 8.0e-5 +In 16.09902 1.46573 1.46573 0.000107 0.000226 0.000226 +In 1.46573 16.09902 1.46573 0.000226 0.000107 0.000226 +In 1.46573 1.46573 16.09902 0.000226 0.000226 0.000107 +P 11.76727 11.76727 8.81396 0.022121 0.022121 -0.038271 +P 11.76727 8.81396 11.76727 0.022121 -0.038271 0.022121 +P 8.81396 11.76727 11.76727 -0.038271 0.022121 0.022121 +P 11.72281 8.7811 5.84536 0.02783 0.0098 -0.034794 +P 11.72281 5.84536 8.7811 0.02783 -0.034794 0.0098 +P 8.7811 11.72281 5.84536 0.0098 0.02783 -0.034794 +P 8.7811 5.84536 11.72281 0.0098 -0.034794 0.02783 +P 5.84536 11.72281 8.7811 -0.034794 0.02783 0.0098 +P 5.84536 8.7811 11.72281 -0.034794 0.0098 0.02783 +P 8.75532 5.78698 5.78698 0.003879 -0.003624 -0.003624 +P 5.78698 8.75532 5.78698 -0.003624 0.003879 -0.003624 +P 5.78698 5.78698 8.75532 -0.003624 -0.003624 0.003879 +P 14.63573 8.78749 8.78749 0.001272 -0.00295 -0.00295 +P 8.78749 14.63573 8.78749 -0.00295 0.001272 -0.00295 +P 8.78749 8.78749 14.63573 -0.00295 -0.00295 0.001272 +P 8.77984 8.77984 2.92614 0.003267 0.003267 0.00238 +P 8.77984 2.92614 8.77984 0.003267 0.00238 0.003267 +P 2.92614 8.77984 8.77984 0.00238 0.003267 0.003267 +P 14.65282 11.72401 11.72401 0.003315 -0.002796 -0.002796 +P 11.72401 14.65282 11.72401 -0.002796 0.003315 -0.002796 +P 11.72401 11.72401 14.65282 -0.002796 -0.002796 0.003315 +P 14.63099 11.70579 5.86077 -0.000637 -0.002448 -0.002421 +P 11.70579 14.63099 5.86077 -0.002448 -0.000637 -0.002421 +P 14.63099 5.86077 11.70579 -0.000637 -0.002421 -0.002448 +P 11.70579 5.86077 14.63099 -0.002448 -0.002421 -0.000637 +P 5.86077 14.63099 11.70579 -0.002421 -0.000637 -0.002448 +P 5.86077 11.70579 14.63099 -0.002421 -0.002448 -0.000637 +P 14.63572 5.85584 5.85584 -0.006984 7.4e-5 7.4e-5 +P 11.7082 11.7082 2.92922 -0.002934 -0.002934 0.003546 +P 11.7082 2.92922 11.7082 -0.002934 0.003546 -0.002934 +P 5.85584 14.63572 5.85584 7.4e-5 -0.006984 7.4e-5 +P 5.85584 5.85584 14.63572 7.4e-5 7.4e-5 -0.006984 +P 2.92922 11.7082 11.7082 0.003546 -0.002934 -0.002934 +P 11.70973 5.85475 2.92623 0.003497 0.003221 0.003666 +P 11.70973 2.92623 5.85475 0.003497 0.003666 0.003221 +P 5.85475 11.70973 2.92623 0.003221 0.003497 0.003666 +P 2.92623 11.70973 5.85475 0.003666 0.003497 0.003221 +P 5.85475 2.92623 11.70973 0.003221 0.003666 0.003497 +P 2.92623 5.85475 11.70973 0.003666 0.003221 0.003497 +P 5.84163 5.84163 2.90932 0.002411 0.002411 0.002007 +P 5.84163 2.90932 5.84163 0.002411 0.002007 0.002411 +P 2.90932 5.84163 5.84163 0.002007 0.002411 0.002411 +P 14.66551 14.66551 8.77983 0.000743 0.000743 -0.001243 +P 14.66551 8.77983 14.66551 0.000743 -0.001243 0.000743 +P 8.77983 14.66551 14.66551 -0.001243 0.000743 0.000743 +P 14.64386 8.78663 2.92003 0.003398 -0.001326 -0.00409 +P 14.64386 2.92003 8.78663 0.003398 -0.00409 -0.001326 +P 8.78663 14.64386 2.92003 -0.001326 0.003398 -0.00409 +P 8.78663 2.92003 14.64386 -0.001326 -0.00409 0.003398 +P 2.92003 14.64386 8.78663 -0.00409 0.003398 -0.001326 +P 2.92003 8.78663 14.64386 -0.00409 -0.001326 0.003398 +P 8.76937 2.90262 2.90262 0.002715 -0.001636 -0.001636 +P 2.90262 8.76937 2.90262 -0.001636 0.002715 -0.001636 +P 2.90262 2.90262 8.76937 -0.001636 -0.001636 0.002715 +P 0.00103 11.70976 8.78328 0.002588 -0.000271 0.000105 +P 0.00103 8.78328 11.70976 0.002588 0.000105 -0.000271 +P 11.70976 0.00103 8.78328 -0.000271 0.002588 0.000105 +P 8.78328 0.00103 11.70976 0.000105 0.002588 -0.000271 +P 11.70976 8.78328 0.00103 -0.000271 0.000105 0.002588 +P 8.78328 11.70976 0.00103 0.000105 -0.000271 0.002588 +P 17.56012 8.78136 5.85497 -0.000646 0.000274 0.000975 +P 17.56012 5.85497 8.78136 -0.000646 0.000975 0.000274 +P 8.78136 17.56012 5.85497 0.000274 -0.000646 0.000975 +P 5.85497 17.56012 8.78136 0.000975 -0.000646 0.000274 +P 8.78136 5.85497 17.56012 0.000274 0.000975 -0.000646 +P 5.85497 8.78136 17.56012 0.000975 0.000274 -0.000646 +P 14.64286 14.64286 14.64286 0.000596 0.000596 0.000596 +P 14.63489 14.63489 2.93388 0.000362 0.000362 -0.00082 +P 14.63489 2.93388 14.63489 0.000362 -0.00082 0.000362 +P 2.93388 14.63489 14.63489 -0.00082 0.000362 0.000362 +P 14.63244 2.92742 2.92742 0.000717 0.000911 0.000911 +P 2.92742 14.63244 2.92742 0.000911 0.000717 0.000911 +P 2.92742 2.92742 14.63244 0.000911 0.000911 0.000717 +P 2.92175 2.92175 2.92175 -9.5e-5 -9.5e-5 -9.5e-5 +P 0.00974 14.643 11.71312 0.000508 -0.0021 0.000392 +P 0.00974 11.71312 14.643 0.000508 0.000392 -0.0021 +P 14.643 0.00974 11.71312 -0.0021 0.000508 0.000392 +P 14.643 11.71312 0.00974 -0.0021 0.000392 0.000508 +P 11.71312 0.00974 14.643 0.000392 0.000508 -0.0021 +P 11.71312 14.643 0.00974 0.000392 -0.0021 0.000508 +P 17.56014 14.63384 5.85464 0.002241 0.000835 -5.9e-5 +P 14.63384 17.56014 5.85464 0.000835 0.002241 -5.9e-5 +P 17.56014 5.85464 14.63384 0.002241 -5.9e-5 0.000835 +P 14.63384 5.85464 17.56014 0.000835 -5.9e-5 0.002241 +P 0.00202 11.70931 2.93094 -0.000696 0.00014 0.000395 +P 5.85464 17.56014 14.63384 -5.9e-5 0.002241 0.000835 +P 5.85464 14.63384 17.56014 -5.9e-5 0.000835 0.002241 +P 11.70931 0.00202 2.93094 0.00014 -0.000696 0.000395 +P 0.00202 2.93094 11.70931 -0.000696 0.000395 0.00014 +P 11.70931 2.93094 0.00202 0.00014 0.000395 -0.000696 +P 17.55462 5.84952 2.9221 -0.000985 0.000854 0.000309 +P 2.93094 0.00202 11.70931 0.000395 -0.000696 0.00014 +P 17.55462 2.9221 5.84952 -0.000985 0.000309 0.000854 +P 2.93094 11.70931 0.00202 0.000395 0.00014 -0.000696 +P 5.84952 17.55462 2.9221 0.000854 -0.000985 0.000309 +P 2.9221 17.55462 5.84952 0.000309 -0.000985 0.000854 +P 5.84952 2.9221 17.55462 0.000854 0.000309 -0.000985 +P 2.9221 5.84952 17.55462 0.000309 0.000854 -0.000985 +P 0.00409 0.00409 8.77789 -0.00155 -0.00155 0.001269 +P 0.00409 8.77789 0.00409 -0.00155 0.001269 -0.00155 +P 8.77789 0.00409 0.00409 0.001269 -0.00155 -0.00155 +P 0.00386 0.00386 14.63609 0.00013 0.00013 0.001026 +P 0.00386 14.63609 0.00386 0.00013 0.001026 0.00013 +P 14.63609 0.00386 0.00386 0.001026 0.00013 0.00013 +P 17.55998 17.55998 2.92707 0.000695 0.000695 0.000129 +P 17.55998 2.92707 17.55998 0.000695 0.000129 0.000695 +P 2.92707 17.55998 17.55998 0.000129 0.000695 0.000695 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95033693 stress="-7.13571 0.31393 0.31393 0.31393 -7.13571 0.31393 0.31393 0.31393 -7.13571" pbc="T T T" +In 8.81245 8.81245 8.81245 -0.018104 -0.018104 -0.018104 +In 10.35115 10.35115 10.35115 -0.005538 -0.005538 -0.005538 +In 10.28833 7.19624 7.19624 -0.005029 0.007755 0.007755 +In 7.19624 10.28833 7.19624 0.007755 -0.005029 0.007755 +In 7.19624 7.19624 10.28833 0.007755 0.007755 -0.005029 +In 13.16252 10.2518 7.33794 0.011351 -0.001803 -0.006669 +In 13.16252 7.33794 10.2518 0.011351 -0.006669 -0.001803 +In 10.2518 13.16252 7.33794 -0.001803 0.011351 -0.006669 +In 10.2518 7.33794 13.16252 -0.001803 -0.006669 0.011351 +In 7.33794 13.16252 10.2518 -0.006669 0.011351 -0.001803 +In 7.33794 10.2518 13.16252 -0.006669 -0.001803 0.011351 +In 10.2423 10.2423 4.39407 -0.002072 -0.002072 -0.011039 +In 10.2423 4.39407 10.2423 -0.002072 -0.011039 -0.002072 +In 4.39407 10.2423 10.2423 -0.011039 -0.002072 -0.002072 +In 7.30643 7.30643 4.3659 0.003959 0.003959 -0.002175 +In 7.30643 4.3659 7.30643 0.003959 -0.002175 0.003959 +In 4.3659 7.30643 7.30643 -0.002175 0.003959 0.003959 +In 13.22218 13.22218 10.26474 -0.005231 -0.005231 -0.008998 +In 13.22218 10.26474 13.22218 -0.005231 -0.008998 -0.005231 +In 10.26474 13.22218 13.22218 -0.008998 -0.005231 -0.005231 +In 13.18452 7.32163 4.38084 0.024304 -0.016568 -0.02676 +In 13.18452 4.38084 7.32163 0.024304 -0.02676 -0.016568 +In 7.32163 13.18452 4.38084 -0.016568 0.024304 -0.02676 +In 4.38084 13.18452 7.32163 -0.02676 0.024304 -0.016568 +In 7.32163 4.38084 13.18452 -0.016568 -0.02676 0.024304 +In 4.38084 7.32163 13.18452 -0.02676 -0.016568 0.024304 +In 10.25068 4.34839 4.34839 0.002751 -0.005139 -0.005139 +In 4.34839 10.25068 4.34839 -0.005139 0.002751 -0.005139 +In 4.34839 4.34839 10.25068 -0.005139 -0.005139 0.002751 +In 16.09842 10.25166 10.25166 0.001546 0.000646 0.000646 +In 10.25166 16.09842 10.25166 0.000646 0.001546 0.000646 +In 10.25166 10.25166 16.09842 0.000646 0.000646 0.001546 +In 16.09525 7.32179 7.32179 -0.002296 4.0e-5 4.0e-5 +In 13.17039 13.17039 4.39635 3.0e-6 3.0e-6 0.001027 +In 13.17039 4.39635 13.17039 3.0e-6 0.001027 3.0e-6 +In 7.32179 16.09525 7.32179 4.0e-5 -0.002296 4.0e-5 +In 7.32179 7.32179 16.09525 4.0e-5 4.0e-5 -0.002296 +In 4.39635 13.17039 13.17039 0.001027 3.0e-6 3.0e-6 +In 10.24512 7.31806 1.46232 0.002991 0.000174 0.000864 +In 7.31806 10.24512 1.46232 0.000174 0.002991 0.000864 +In 10.24512 1.46232 7.31806 0.002991 0.000864 0.000174 +In 7.31806 1.46232 10.24512 0.000174 0.000864 0.002991 +In 1.46232 10.24512 7.31806 0.000864 0.002991 0.000174 +In 1.46232 7.31806 10.24512 0.000864 0.000174 0.002991 +In 4.38386 4.38386 4.38386 0.00175 0.00175 0.00175 +In 16.09824 13.17148 7.31949 -0.002093 -0.000197 0.000401 +In 13.17148 16.09824 7.31949 -0.000197 -0.002093 0.000401 +In 16.09824 7.31949 13.17148 -0.002093 0.000401 -0.000197 +In 13.17148 7.31949 16.09824 -0.000197 0.000401 -0.002093 +In 7.31949 16.09824 13.17148 0.000401 -0.002093 -0.000197 +In 7.31949 13.17148 16.09824 0.000401 -0.000197 -0.002093 +In 16.09728 10.24758 4.39437 -0.004056 0.006849 0.003415 +In 16.09728 4.39437 10.24758 -0.004056 0.003415 0.006849 +In 10.24758 16.09728 4.39437 0.006849 -0.004056 0.003415 +In 10.24758 4.39437 16.09728 0.006849 0.003415 -0.004056 +In 4.39437 16.09728 10.24758 0.003415 -0.004056 0.006849 +In 4.39437 10.24758 16.09728 0.003415 0.006849 -0.004056 +In 13.17275 10.24761 1.46441 -0.001222 0.001212 3.4e-5 +In 10.24761 13.17275 1.46441 0.001212 -0.001222 3.4e-5 +In 13.17275 1.46441 10.24761 -0.001222 3.4e-5 0.001212 +In 10.24761 1.46441 13.17275 0.001212 3.4e-5 -0.001222 +In 1.46441 13.17275 10.24761 3.4e-5 -0.001222 0.001212 +In 1.46441 10.24761 13.17275 3.4e-5 0.001212 -0.001222 +In 7.31438 4.38492 1.45147 -0.000266 0.002209 0.002306 +In 7.31438 1.45147 4.38492 -0.000266 0.002306 0.002209 +In 4.38492 7.31438 1.45147 0.002209 -0.000266 0.002306 +In 4.38492 1.45147 7.31438 0.002209 0.002306 -0.000266 +In 1.45147 7.31438 4.38492 0.002306 -0.000266 0.002209 +In 1.45147 4.38492 7.31438 0.002306 0.002209 -0.000266 +In 16.11482 13.18441 13.18441 -0.005541 -0.005196 -0.005196 +In 13.18441 16.11482 13.18441 -0.005196 -0.005541 -0.005196 +In 13.18441 13.18441 16.11482 -0.005196 -0.005196 -0.005541 +In 16.09475 4.38967 4.38967 -0.000448 -0.00039 -0.00039 +In 4.38967 16.09475 4.38967 -0.00039 -0.000448 -0.00039 +In 4.38967 4.38967 16.09475 -0.00039 -0.00039 -0.000448 +In 13.17406 4.39257 1.46291 -7.9e-5 0.000833 1.8e-5 +In 13.17406 1.46291 4.39257 -7.9e-5 1.8e-5 0.000833 +In 4.39257 13.17406 1.46291 0.000833 -7.9e-5 1.8e-5 +In 1.46291 13.17406 4.39257 1.8e-5 -7.9e-5 0.000833 +In 4.39257 1.46291 13.17406 0.000833 1.8e-5 -7.9e-5 +In 1.46291 4.39257 13.17406 1.8e-5 0.000833 -7.9e-5 +In 16.1159 16.1159 10.25376 -0.006971 -0.006971 -0.005903 +In 16.1159 10.25376 16.1159 -0.006971 -0.005903 -0.006971 +In 10.25376 16.1159 16.1159 -0.005903 -0.006971 -0.006971 +In 16.09778 7.31701 1.45982 0.003294 -0.003716 -0.004528 +In 16.09778 1.45982 7.31701 0.003294 -0.004528 -0.003716 +In 7.31701 16.09778 1.45982 -0.003716 0.003294 -0.004528 +In 1.45982 16.09778 7.31701 -0.004528 0.003294 -0.003716 +In 7.31701 1.45982 16.09778 -0.003716 -0.004528 0.003294 +In 1.45982 7.31701 16.09778 -0.004528 -0.003716 0.003294 +In 10.25013 1.4557 1.4557 0.000685 -0.001434 -0.001434 +In 1.4557 10.25013 1.4557 -0.001434 0.000685 -0.001434 +In 1.4557 1.4557 10.25013 -0.001434 -0.001434 0.000685 +In 16.09845 16.09845 4.39319 -0.000909 -0.000909 0.000609 +In 16.09845 4.39319 16.09845 -0.000909 0.000609 -0.000909 +In 16.10249 13.17675 1.47218 -0.001695 -0.001409 -0.001101 +In 4.39319 16.09845 16.09845 0.000609 -0.000909 -0.000909 +In 13.17675 16.10249 1.47218 -0.001409 -0.001695 -0.001101 +In 16.10249 1.47218 13.17675 -0.001695 -0.001101 -0.001409 +In 13.17675 1.47218 16.10249 -0.001409 -0.001101 -0.001695 +In 1.47218 16.10249 13.17675 -0.001101 -0.001695 -0.001409 +In 1.47218 13.17675 16.10249 -0.001101 -0.001409 -0.001695 +In 4.38907 1.46132 1.46132 -0.000141 -0.000429 -0.000429 +In 1.46132 4.38907 1.46132 -0.000429 -0.000141 -0.000429 +In 1.46132 1.46132 4.38907 -0.000429 -0.000429 -0.000141 +In 16.10473 16.10473 16.10473 -0.001001 -0.001001 -0.001001 +In 16.09907 1.46577 1.46577 -0.000807 -0.000143 -0.000143 +In 1.46577 16.09907 1.46577 -0.000143 -0.000807 -0.000143 +In 1.46577 1.46577 16.09907 -0.000143 -0.000143 -0.000807 +P 11.7691 11.7691 8.81033 0.006541 0.006541 -0.016589 +P 11.7691 8.81033 11.7691 0.006541 -0.016589 0.006541 +P 8.81033 11.7691 11.7691 -0.016589 0.006541 0.006541 +P 11.72505 8.78102 5.84274 0.019977 0.019297 -0.027924 +P 11.72505 5.84274 8.78102 0.019977 -0.027924 0.019297 +P 8.78102 11.72505 5.84274 0.019297 0.019977 -0.027924 +P 8.78102 5.84274 11.72505 0.019297 -0.027924 0.019977 +P 5.84274 11.72505 8.78102 -0.027924 0.019977 0.019297 +P 5.84274 8.78102 11.72505 -0.027924 0.019297 0.019977 +P 8.75461 5.78584 5.78584 0.019852 0.01397 0.01397 +P 5.78584 8.75461 5.78584 0.01397 0.019852 0.01397 +P 5.78584 5.78584 8.75461 0.01397 0.01397 0.019852 +P 14.63541 8.78761 8.78761 0.008458 -0.00747 -0.00747 +P 8.78761 14.63541 8.78761 -0.00747 0.008458 -0.00747 +P 8.78761 8.78761 14.63541 -0.00747 -0.00747 0.008458 +P 8.78006 8.78006 2.9264 0.002867 0.002867 8.5e-5 +P 8.78006 2.9264 8.78006 0.002867 8.5e-5 0.002867 +P 2.9264 8.78006 8.78006 8.5e-5 0.002867 0.002867 +P 14.65273 11.72362 11.72362 0.007021 0.000427 0.000427 +P 11.72362 14.65273 11.72362 0.000427 0.007021 0.000427 +P 11.72362 11.72362 14.65273 0.000427 0.000427 0.007021 +P 14.63061 11.70593 5.86098 0.005717 -0.006706 -0.007752 +P 11.70593 14.63061 5.86098 -0.006706 0.005717 -0.007752 +P 14.63061 5.86098 11.70593 0.005717 -0.007752 -0.006706 +P 11.70593 5.86098 14.63061 -0.006706 -0.007752 0.005717 +P 5.86098 14.63061 11.70593 -0.007752 0.005717 -0.006706 +P 5.86098 11.70593 14.63061 -0.007752 -0.006706 0.005717 +P 14.63536 5.85577 5.85577 -0.007163 0.001006 0.001006 +P 11.70808 11.70808 2.92944 -0.003866 -0.003866 0.003489 +P 11.70808 2.92944 11.70808 -0.003866 0.003489 -0.003866 +P 5.85577 14.63536 5.85577 0.001006 -0.007163 0.001006 +P 5.85577 5.85577 14.63536 0.001006 0.001006 -0.007163 +P 2.92944 11.70808 11.70808 0.003489 -0.003866 -0.003866 +P 11.70995 5.85497 2.92637 0.003296 0.00258 0.004864 +P 11.70995 2.92637 5.85497 0.003296 0.004864 0.00258 +P 5.85497 11.70995 2.92637 0.00258 0.003296 0.004864 +P 2.92637 11.70995 5.85497 0.004864 0.003296 0.00258 +P 5.85497 2.92637 11.70995 0.00258 0.004864 0.003296 +P 2.92637 5.85497 11.70995 0.004864 0.00258 0.003296 +P 5.84184 5.84184 2.90968 0.001005 0.001005 -0.00203 +P 5.84184 2.90968 5.84184 0.001005 -0.00203 0.001005 +P 2.90968 5.84184 5.84184 -0.00203 0.001005 0.001005 +P 14.66505 14.66505 8.77969 0.007968 0.007968 -0.000758 +P 14.66505 8.77969 14.66505 0.007968 -0.000758 0.007968 +P 8.77969 14.66505 14.66505 -0.000758 0.007968 0.007968 +P 14.64401 8.78636 2.91975 0.005236 0.001556 -0.004201 +P 14.64401 2.91975 8.78636 0.005236 -0.004201 0.001556 +P 8.78636 14.64401 2.91975 0.001556 0.005236 -0.004201 +P 8.78636 2.91975 14.64401 0.001556 -0.004201 0.005236 +P 2.91975 14.64401 8.78636 -0.004201 0.005236 0.001556 +P 2.91975 8.78636 14.64401 -0.004201 0.001556 0.005236 +P 8.76955 2.90266 2.90266 0.001958 -0.003927 -0.003927 +P 2.90266 8.76955 2.90266 -0.003927 0.001958 -0.003927 +P 2.90266 2.90266 8.76955 -0.003927 -0.003927 0.001958 +P 0.00105 11.70976 8.78339 0.004813 -0.000501 -0.001358 +P 0.00105 8.78339 11.70976 0.004813 -0.001358 -0.000501 +P 11.70976 0.00105 8.78339 -0.000501 0.004813 -0.001358 +P 8.78339 0.00105 11.70976 -0.001358 0.004813 -0.000501 +P 11.70976 8.78339 0.00105 -0.000501 -0.001358 0.004813 +P 8.78339 11.70976 0.00105 -0.001358 -0.000501 0.004813 +P 17.56006 8.78147 5.85511 -0.000295 -0.001332 -0.000486 +P 17.56006 5.85511 8.78147 -0.000295 -0.000486 -0.001332 +P 8.78147 17.56006 5.85511 -0.001332 -0.000295 -0.000486 +P 5.85511 17.56006 8.78147 -0.000486 -0.000295 -0.001332 +P 8.78147 5.85511 17.56006 -0.001332 -0.000486 -0.000295 +P 5.85511 8.78147 17.56006 -0.000486 -0.001332 -0.000295 +P 14.64275 14.64275 14.64275 0.002727 0.002727 0.002727 +P 14.63484 14.63484 2.93384 0.001437 0.001437 -0.001121 +P 14.63484 2.93384 14.63484 0.001437 -0.001121 0.001437 +P 2.93384 14.63484 14.63484 -0.001121 0.001437 0.001437 +P 14.63248 2.92745 2.92745 0.001037 0.00091 0.00091 +P 2.92745 14.63248 2.92745 0.00091 0.001037 0.00091 +P 2.92745 2.92745 14.63248 0.00091 0.00091 0.001037 +P 2.92177 2.92177 2.92177 -0.000531 -0.000531 -0.000531 +P 0.00962 14.64268 11.71316 0.002656 0.001237 -0.000369 +P 0.00962 11.71316 14.64268 0.002656 -0.000369 0.001237 +P 14.64268 0.00962 11.71316 0.001237 0.002656 -0.000369 +P 14.64268 11.71316 0.00962 0.001237 -0.000369 0.002656 +P 11.71316 0.00962 14.64268 -0.000369 0.002656 0.001237 +P 11.71316 14.64268 0.00962 -0.000369 0.001237 0.002656 +P 17.56019 14.63382 5.85465 0.003565 0.002524 -0.000311 +P 14.63382 17.56019 5.85465 0.002524 0.003565 -0.000311 +P 17.56019 5.85465 14.63382 0.003565 -0.000311 0.002524 +P 14.63382 5.85465 17.56019 0.002524 -0.000311 0.003565 +P 0.00189 11.70942 2.93104 0.000672 -0.001739 -0.001208 +P 5.85465 17.56019 14.63382 -0.000311 0.003565 0.002524 +P 5.85465 14.63382 17.56019 -0.000311 0.002524 0.003565 +P 11.70942 0.00189 2.93104 -0.001739 0.000672 -0.001208 +P 0.00189 2.93104 11.70942 0.000672 -0.001208 -0.001739 +P 11.70942 2.93104 0.00189 -0.001739 -0.001208 0.000672 +P 17.5546 5.84951 2.92213 -0.001327 0.001553 -0.000194 +P 2.93104 0.00189 11.70942 -0.001208 0.000672 -0.001739 +P 17.5546 2.92213 5.84951 -0.001327 -0.000194 0.001553 +P 2.93104 11.70942 0.00189 -0.001208 -0.001739 0.000672 +P 5.84951 17.5546 2.92213 0.001553 -0.001327 -0.000194 +P 2.92213 17.5546 5.84951 -0.000194 -0.001327 0.001553 +P 5.84951 2.92213 17.5546 0.001553 -0.000194 -0.001327 +P 2.92213 5.84951 17.5546 -0.000194 0.001553 -0.001327 +P 0.0039 0.0039 8.77785 -5.5e-5 -5.5e-5 0.00244 +P 0.0039 8.77785 0.0039 -5.5e-5 0.00244 -5.5e-5 +P 8.77785 0.0039 0.0039 0.00244 -5.5e-5 -5.5e-5 +P 0.00381 0.00381 14.63614 0.000758 0.000758 0.001161 +P 0.00381 14.63614 0.00381 0.000758 0.001161 0.000758 +P 14.63614 0.00381 0.00381 0.001161 0.000758 0.000758 +P 17.56 17.56 2.92703 0.00101 0.00101 0.000617 +P 17.56 2.92703 17.56 0.00101 0.000617 0.00101 +P 2.92703 17.56 17.56 0.000617 0.00101 0.00101 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95188012 stress="-7.14675 0.34071 0.34071 0.34071 -7.14675 0.34071 0.34071 0.34071 -7.14675" pbc="T T T" +In 8.81175 8.81175 8.81175 -0.01738 -0.01738 -0.01738 +In 10.35095 10.35095 10.35095 -0.001902 -0.001902 -0.001902 +In 10.28981 7.19606 7.19606 0.011823 0.014095 0.014095 +In 7.19606 10.28981 7.19606 0.014095 0.011823 0.014095 +In 7.19606 7.19606 10.28981 0.014095 0.014095 0.011823 +In 13.16339 10.25129 7.33725 0.008661 -0.000741 -0.006075 +In 13.16339 7.33725 10.25129 0.008661 -0.006075 -0.000741 +In 10.25129 13.16339 7.33725 -0.000741 0.008661 -0.006075 +In 10.25129 7.33725 13.16339 -0.000741 -0.006075 0.008661 +In 7.33725 13.16339 10.25129 -0.006075 0.008661 -0.000741 +In 7.33725 10.25129 13.16339 -0.006075 -0.000741 0.008661 +In 10.24212 10.24212 4.39343 0.00013 0.00013 -0.009251 +In 10.24212 4.39343 10.24212 0.00013 -0.009251 0.00013 +In 4.39343 10.24212 10.24212 -0.009251 0.00013 0.00013 +In 7.30676 7.30676 4.36572 0.002891 0.002891 0.004612 +In 7.30676 4.36572 7.30676 0.002891 0.004612 0.002891 +In 4.36572 7.30676 7.30676 0.004612 0.002891 0.002891 +In 13.2219 13.2219 10.26422 -0.001754 -0.001754 -0.005878 +In 13.2219 10.26422 13.2219 -0.001754 -0.005878 -0.001754 +In 10.26422 13.2219 13.2219 -0.005878 -0.001754 -0.001754 +In 13.18623 7.32068 4.37901 0.016056 -0.008369 -0.017451 +In 13.18623 4.37901 7.32068 0.016056 -0.017451 -0.008369 +In 7.32068 13.18623 4.37901 -0.008369 0.016056 -0.017451 +In 4.37901 13.18623 7.32068 -0.017451 0.016056 -0.008369 +In 7.32068 4.37901 13.18623 -0.008369 -0.017451 0.016056 +In 4.37901 7.32068 13.18623 -0.017451 -0.008369 0.016056 +In 10.25084 4.34804 4.34804 0.000528 -0.001106 -0.001106 +In 4.34804 10.25084 4.34804 -0.001106 0.000528 -0.001106 +In 4.34804 4.34804 10.25084 -0.001106 -0.001106 0.000528 +In 16.0986 10.25166 10.25166 0.002449 -0.00128 -0.00128 +In 10.25166 16.0986 10.25166 -0.00128 0.002449 -0.00128 +In 10.25166 10.25166 16.0986 -0.00128 -0.00128 0.002449 +In 16.09508 7.32175 7.32175 0.001696 -0.002681 -0.002681 +In 13.17039 13.17039 4.39637 -0.000699 -0.000699 -0.000127 +In 13.17039 4.39637 13.17039 -0.000699 -0.000127 -0.000699 +In 7.32175 16.09508 7.32175 -0.002681 0.001696 -0.002681 +In 7.32175 7.32175 16.09508 -0.002681 -0.002681 0.001696 +In 4.39637 13.17039 13.17039 -0.000127 -0.000699 -0.000699 +In 10.24533 7.31805 1.4624 0.00091 -0.000982 0.001247 +In 7.31805 10.24533 1.4624 -0.000982 0.00091 0.001247 +In 10.24533 1.4624 7.31805 0.00091 0.001247 -0.000982 +In 7.31805 1.4624 10.24533 -0.000982 0.001247 0.00091 +In 1.4624 10.24533 7.31805 0.001247 0.00091 -0.000982 +In 1.4624 7.31805 10.24533 0.001247 -0.000982 0.00091 +In 4.38396 4.38396 4.38396 0.001198 0.001198 0.001198 +In 16.09816 13.17146 7.3195 0.000158 -0.001009 -0.00184 +In 13.17146 16.09816 7.3195 -0.001009 0.000158 -0.00184 +In 16.09816 7.3195 13.17146 0.000158 -0.00184 -0.001009 +In 13.17146 7.3195 16.09816 -0.001009 -0.00184 0.000158 +In 7.3195 16.09816 13.17146 -0.00184 0.000158 -0.001009 +In 7.3195 13.17146 16.09816 -0.00184 -0.001009 0.000158 +In 16.09698 10.24798 4.39454 0.001413 0.001564 -0.000394 +In 16.09698 4.39454 10.24798 0.001413 -0.000394 0.001564 +In 10.24798 16.09698 4.39454 0.001564 0.001413 -0.000394 +In 10.24798 4.39454 16.09698 0.001564 -0.000394 0.001413 +In 4.39454 16.09698 10.24798 -0.000394 0.001413 0.001564 +In 4.39454 10.24798 16.09698 -0.000394 0.001564 0.001413 +In 13.17272 10.24766 1.46446 -0.00174 0.002087 0.000944 +In 10.24766 13.17272 1.46446 0.002087 -0.00174 0.000944 +In 13.17272 1.46446 10.24766 -0.00174 0.000944 0.002087 +In 10.24766 1.46446 13.17272 0.002087 0.000944 -0.00174 +In 1.46446 13.17272 10.24766 0.000944 -0.00174 0.002087 +In 1.46446 10.24766 13.17272 0.000944 0.002087 -0.00174 +In 7.31437 4.38505 1.45162 0.000625 0.000411 0.000227 +In 7.31437 1.45162 4.38505 0.000625 0.000227 0.000411 +In 4.38505 7.31437 1.45162 0.000411 0.000625 0.000227 +In 4.38505 1.45162 7.31437 0.000411 0.000227 0.000625 +In 1.45162 7.31437 4.38505 0.000227 0.000625 0.000411 +In 1.45162 4.38505 7.31437 0.000227 0.000411 0.000625 +In 16.11447 13.18411 13.18411 -0.000656 -0.001436 -0.001436 +In 13.18411 16.11447 13.18411 -0.001436 -0.000656 -0.001436 +In 13.18411 13.18411 16.11447 -0.001436 -0.001436 -0.000656 +In 16.09472 4.38966 4.38966 -0.000488 0.001121 0.001121 +In 4.38966 16.09472 4.38966 0.001121 -0.000488 0.001121 +In 4.38966 4.38966 16.09472 0.001121 0.001121 -0.000488 +In 13.17405 4.39263 1.46293 -0.000904 1.1e-5 0.000215 +In 13.17405 1.46293 4.39263 -0.000904 0.000215 1.1e-5 +In 4.39263 13.17405 1.46293 1.1e-5 -0.000904 0.000215 +In 1.46293 13.17405 4.39263 0.000215 -0.000904 1.1e-5 +In 4.39263 1.46293 13.17405 1.1e-5 0.000215 -0.000904 +In 1.46293 4.39263 13.17405 0.000215 1.1e-5 -0.000904 +In 16.11542 16.11542 10.25337 -0.001232 -0.001232 -0.000205 +In 16.11542 10.25337 16.11542 -0.001232 -0.000205 -0.001232 +In 10.25337 16.11542 16.11542 -0.000205 -0.001232 -0.001232 +In 16.09801 7.31682 1.45954 0.003826 -0.000847 -0.003589 +In 16.09801 1.45954 7.31682 0.003826 -0.003589 -0.000847 +In 7.31682 16.09801 1.45954 -0.000847 0.003826 -0.003589 +In 1.45954 16.09801 7.31682 -0.003589 0.003826 -0.000847 +In 7.31682 1.45954 16.09801 -0.000847 -0.003589 0.003826 +In 1.45954 7.31682 16.09801 -0.003589 -0.000847 0.003826 +In 10.25015 1.45559 1.45559 0.001382 -0.002272 -0.002272 +In 1.45559 10.25015 1.45559 -0.002272 0.001382 -0.002272 +In 1.45559 1.45559 10.25015 -0.002272 -0.002272 0.001382 +In 16.0984 16.0984 4.39322 0.000213 0.000213 0.00033 +In 16.0984 4.39322 16.0984 0.000213 0.00033 0.000213 +In 16.10238 13.17667 1.47209 0.0003 -0.000552 -0.000522 +In 4.39322 16.0984 16.0984 0.00033 0.000213 0.000213 +In 13.17667 16.10238 1.47209 -0.000552 0.0003 -0.000522 +In 16.10238 1.47209 13.17667 0.0003 -0.000522 -0.000552 +In 13.17667 1.47209 16.10238 -0.000552 -0.000522 0.0003 +In 1.47209 16.10238 13.17667 -0.000522 0.0003 -0.000552 +In 1.47209 13.17667 16.10238 -0.000522 -0.000552 0.0003 +In 4.38906 1.4613 1.4613 0.000731 -9.5e-5 -9.5e-5 +In 1.4613 4.38906 1.4613 -9.5e-5 0.000731 -9.5e-5 +In 1.4613 1.4613 4.38906 -9.5e-5 -9.5e-5 0.000731 +In 16.10468 16.10468 16.10468 0.000597 0.000597 0.000597 +In 16.09903 1.46577 1.46577 0.000197 0.000292 0.000292 +In 1.46577 16.09903 1.46577 0.000292 0.000197 0.000292 +In 1.46577 1.46577 16.09903 0.000292 0.000292 0.000197 +P 11.76989 11.76989 8.80853 -0.002905 -0.002905 -0.007847 +P 11.76989 8.80853 11.76989 -0.002905 -0.007847 -0.002905 +P 8.80853 11.76989 11.76989 -0.007847 -0.002905 -0.002905 +P 11.72682 8.7823 5.84036 0.013906 0.001097 -0.018104 +P 11.72682 5.84036 8.7823 0.013906 -0.018104 0.001097 +P 8.7823 11.72682 5.84036 0.001097 0.013906 -0.018104 +P 8.7823 5.84036 11.72682 0.001097 -0.018104 0.013906 +P 5.84036 11.72682 8.7823 -0.018104 0.013906 0.001097 +P 5.84036 8.7823 11.72682 -0.018104 0.001097 0.013906 +P 8.7558 5.78656 5.78656 0.011928 0.006858 0.006858 +P 5.78656 8.7558 5.78656 0.006858 0.011928 0.006858 +P 5.78656 5.78656 8.7558 0.006858 0.006858 0.011928 +P 14.63592 8.78713 8.78713 0.005721 -0.0023 -0.0023 +P 8.78713 14.63592 8.78713 -0.0023 0.005721 -0.0023 +P 8.78713 8.78713 14.63592 -0.0023 -0.0023 0.005721 +P 8.78029 8.78029 2.92646 0.000331 0.000331 -0.004416 +P 8.78029 2.92646 8.78029 0.000331 -0.004416 0.000331 +P 2.92646 8.78029 8.78029 -0.004416 0.000331 0.000331 +P 14.65318 11.72357 11.72357 -0.001363 -0.001691 -0.001691 +P 11.72357 14.65318 11.72357 -0.001691 -0.001363 -0.001691 +P 11.72357 11.72357 14.65318 -0.001691 -0.001691 -0.001363 +P 14.63092 11.70551 5.8605 0.004688 0.001893 -0.003267 +P 11.70551 14.63092 5.8605 0.001893 0.004688 -0.003267 +P 14.63092 5.8605 11.70551 0.004688 -0.003267 0.001893 +P 11.70551 5.8605 14.63092 0.001893 -0.003267 0.004688 +P 5.8605 14.63092 11.70551 -0.003267 0.004688 0.001893 +P 5.8605 11.70551 14.63092 -0.003267 0.001893 0.004688 +P 14.63481 5.85582 5.85582 0.00184 -0.000957 -0.000957 +P 11.70779 11.70779 2.92971 9.3e-5 9.3e-5 -0.001195 +P 11.70779 2.92971 11.70779 9.3e-5 -0.001195 9.3e-5 +P 5.85582 14.63481 5.85582 -0.000957 0.00184 -0.000957 +P 5.85582 5.85582 14.63481 -0.000957 -0.000957 0.00184 +P 2.92971 11.70779 11.70779 -0.001195 9.3e-5 9.3e-5 +P 11.71022 5.85518 2.92672 0.000523 -0.00218 -0.001272 +P 11.71022 2.92672 5.85518 0.000523 -0.001272 -0.00218 +P 5.85518 11.71022 2.92672 -0.00218 0.000523 -0.001272 +P 2.92672 11.71022 5.85518 -0.001272 0.000523 -0.00218 +P 5.85518 2.92672 11.71022 -0.00218 -0.001272 0.000523 +P 2.92672 5.85518 11.71022 -0.001272 -0.00218 0.000523 +P 5.84194 5.84194 2.90961 0.001408 0.001408 0.001572 +P 5.84194 2.90961 5.84194 0.001408 0.001572 0.001408 +P 2.90961 5.84194 5.84194 0.001572 0.001408 0.001408 +P 14.66549 14.66549 8.77961 0.00093 0.00093 -0.002797 +P 14.66549 8.77961 14.66549 0.00093 -0.002797 0.00093 +P 8.77961 14.66549 14.66549 -0.002797 0.00093 0.00093 +P 14.64439 8.78641 2.91941 0.009168 0.003514 -0.007303 +P 14.64439 2.91941 8.78641 0.009168 -0.007303 0.003514 +P 8.78641 14.64439 2.91941 0.003514 0.009168 -0.007303 +P 8.78641 2.91941 14.64439 0.003514 -0.007303 0.009168 +P 2.91941 14.64439 8.78641 -0.007303 0.009168 0.003514 +P 2.91941 8.78641 14.64439 -0.007303 0.003514 0.009168 +P 8.76971 2.90241 2.90241 7.8e-5 -0.002096 -0.002096 +P 2.90241 8.76971 2.90241 -0.002096 7.8e-5 -0.002096 +P 2.90241 2.90241 8.76971 -0.002096 -0.002096 7.8e-5 +P 0.00137 11.70973 8.78332 0.00155 0.000765 -0.000947 +P 0.00137 8.78332 11.70973 0.00155 -0.000947 0.000765 +P 11.70973 0.00137 8.78332 0.000765 0.00155 -0.000947 +P 8.78332 0.00137 11.70973 -0.000947 0.00155 0.000765 +P 11.70973 8.78332 0.00137 0.000765 -0.000947 0.00155 +P 8.78332 11.70973 0.00137 -0.000947 0.000765 0.00155 +P 17.56003 8.7814 5.85511 -0.000425 0.000499 -0.000765 +P 17.56003 5.85511 8.7814 -0.000425 -0.000765 0.000499 +P 8.7814 17.56003 5.85511 0.000499 -0.000425 -0.000765 +P 5.85511 17.56003 8.7814 -0.000765 -0.000425 0.000499 +P 8.7814 5.85511 17.56003 0.000499 -0.000765 -0.000425 +P 5.85511 8.7814 17.56003 -0.000765 0.000499 -0.000425 +P 14.64292 14.64292 14.64292 -0.000261 -0.000261 -0.000261 +P 14.63493 14.63493 2.93376 0.00019 0.00019 -0.000324 +P 14.63493 2.93376 14.63493 0.00019 -0.000324 0.00019 +P 2.93376 14.63493 14.63493 -0.000324 0.00019 0.00019 +P 14.63255 2.92752 2.92752 -0.000178 0.000298 0.000298 +P 2.92752 14.63255 2.92752 0.000298 -0.000178 0.000298 +P 2.92752 2.92752 14.63255 0.000298 0.000298 -0.000178 +P 2.92173 2.92173 2.92173 0.000594 0.000594 0.000594 +P 0.00977 14.6427 11.71315 -0.000941 0.000253 -0.00126 +P 0.00977 11.71315 14.6427 -0.000941 -0.00126 0.000253 +P 14.6427 0.00977 11.71315 0.000253 -0.000941 -0.00126 +P 14.6427 11.71315 0.00977 0.000253 -0.00126 -0.000941 +P 11.71315 0.00977 14.6427 -0.00126 -0.000941 0.000253 +P 11.71315 14.6427 0.00977 -0.00126 0.000253 -0.000941 +P 17.56044 14.63398 5.85463 0.000457 0.000438 -0.000398 +P 14.63398 17.56044 5.85463 0.000438 0.000457 -0.000398 +P 17.56044 5.85463 14.63398 0.000457 -0.000398 0.000438 +P 14.63398 5.85463 17.56044 0.000438 -0.000398 0.000457 +P 0.00191 11.70932 2.93098 0.000314 -0.000474 -0.000475 +P 5.85463 17.56044 14.63398 -0.000398 0.000457 0.000438 +P 5.85463 14.63398 17.56044 -0.000398 0.000438 0.000457 +P 11.70932 0.00191 2.93098 -0.000474 0.000314 -0.000475 +P 0.00191 2.93098 11.70932 0.000314 -0.000475 -0.000474 +P 11.70932 2.93098 0.00191 -0.000474 -0.000475 0.000314 +P 17.55451 5.84961 2.92213 0.000721 0.000632 0.000835 +P 2.93098 0.00191 11.70932 -0.000475 0.000314 -0.000474 +P 17.55451 2.92213 5.84961 0.000721 0.000835 0.000632 +P 2.93098 11.70932 0.00191 -0.000475 -0.000474 0.000314 +P 5.84961 17.55451 2.92213 0.000632 0.000721 0.000835 +P 2.92213 17.55451 5.84961 0.000835 0.000721 0.000632 +P 5.84961 2.92213 17.55451 0.000632 0.000835 0.000721 +P 2.92213 5.84961 17.55451 0.000835 0.000632 0.000721 +P 0.00386 0.00386 8.778 -0.000949 -0.000949 0.001853 +P 0.00386 8.778 0.00386 -0.000949 0.001853 -0.000949 +P 8.778 0.00386 0.00386 0.001853 -0.000949 -0.000949 +P 0.00386 0.00386 14.63622 9.2e-5 9.2e-5 -0.000209 +P 0.00386 14.63622 0.00386 9.2e-5 -0.000209 9.2e-5 +P 14.63622 0.00386 0.00386 -0.000209 9.2e-5 9.2e-5 +P 17.56008 17.56008 2.92707 -3.4e-5 -3.4e-5 0.000276 +P 17.56008 2.92707 17.56008 -3.4e-5 0.000276 -3.4e-5 +P 2.92707 17.56008 17.56008 0.000276 -3.4e-5 -3.4e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95249887 stress="-7.1473 0.37077 0.37077 0.37077 -7.1473 0.37077 0.37077 0.37077 -7.1473" pbc="T T T" +In 8.81096 8.81096 8.81096 -0.016197 -0.016197 -0.016197 +In 10.35072 10.35072 10.35072 0.001741 0.001741 0.001741 +In 10.2915 7.19586 7.19586 0.030262 0.021449 0.021449 +In 7.19586 10.2915 7.19586 0.021449 0.030262 0.021449 +In 7.19586 7.19586 10.2915 0.021449 0.021449 0.030262 +In 13.16437 10.25072 7.33647 0.005204 0.001177 -0.004817 +In 13.16437 7.33647 10.25072 0.005204 -0.004817 0.001177 +In 10.25072 13.16437 7.33647 0.001177 0.005204 -0.004817 +In 10.25072 7.33647 13.16437 0.001177 -0.004817 0.005204 +In 7.33647 13.16437 10.25072 -0.004817 0.005204 0.001177 +In 7.33647 10.25072 13.16437 -0.004817 0.001177 0.005204 +In 10.24192 10.24192 4.39269 0.002263 0.002263 -0.006998 +In 10.24192 4.39269 10.24192 0.002263 -0.006998 0.002263 +In 4.39269 10.24192 10.24192 -0.006998 0.002263 0.002263 +In 7.30713 7.30713 4.36551 0.00197 0.00197 0.011918 +In 7.30713 4.36551 7.30713 0.00197 0.011918 0.00197 +In 4.36551 7.30713 7.30713 0.011918 0.00197 0.00197 +In 13.22158 13.22158 10.26363 0.001885 0.001885 -0.002674 +In 13.22158 10.26363 13.22158 0.001885 -0.002674 0.001885 +In 10.26363 13.22158 13.22158 -0.002674 0.001885 0.001885 +In 13.18816 7.3196 4.37693 0.006694 0.000686 -0.006848 +In 13.18816 4.37693 7.3196 0.006694 -0.006848 0.000686 +In 7.3196 13.18816 4.37693 0.000686 0.006694 -0.006848 +In 4.37693 13.18816 7.3196 -0.006848 0.006694 0.000686 +In 7.3196 4.37693 13.18816 0.000686 -0.006848 0.006694 +In 4.37693 7.3196 13.18816 -0.006848 0.000686 0.006694 +In 10.25102 4.34765 4.34765 -0.001839 0.003431 0.003431 +In 4.34765 10.25102 4.34765 0.003431 -0.001839 0.003431 +In 4.34765 4.34765 10.25102 0.003431 0.003431 -0.001839 +In 16.09881 10.25166 10.25166 0.003827 -0.003419 -0.003419 +In 10.25166 16.09881 10.25166 -0.003419 0.003827 -0.003419 +In 10.25166 10.25166 16.09881 -0.003419 -0.003419 0.003827 +In 16.09489 7.32171 7.32171 0.006209 -0.006073 -0.006073 +In 13.1704 13.1704 4.39639 -0.001534 -0.001534 -0.001497 +In 13.1704 4.39639 13.1704 -0.001534 -0.001497 -0.001534 +In 7.32171 16.09489 7.32171 -0.006073 0.006209 -0.006073 +In 7.32171 7.32171 16.09489 -0.006073 -0.006073 0.006209 +In 4.39639 13.1704 13.1704 -0.001497 -0.001534 -0.001534 +In 10.24556 7.31804 1.46249 -0.001527 -0.002282 0.001628 +In 7.31804 10.24556 1.46249 -0.002282 -0.001527 0.001628 +In 10.24556 1.46249 7.31804 -0.001527 0.001628 -0.002282 +In 7.31804 1.46249 10.24556 -0.002282 0.001628 -0.001527 +In 1.46249 10.24556 7.31804 0.001628 -0.001527 -0.002282 +In 1.46249 7.31804 10.24556 0.001628 -0.002282 -0.001527 +In 4.38407 4.38407 4.38407 0.000494 0.000494 0.000494 +In 16.09808 13.17144 7.3195 0.002518 -0.001885 -0.004283 +In 13.17144 16.09808 7.3195 -0.001885 0.002518 -0.004283 +In 16.09808 7.3195 13.17144 0.002518 -0.004283 -0.001885 +In 13.17144 7.3195 16.09808 -0.001885 -0.004283 0.002518 +In 7.3195 16.09808 13.17144 -0.004283 0.002518 -0.001885 +In 7.3195 13.17144 16.09808 -0.004283 -0.001885 0.002518 +In 16.09664 10.24843 4.39474 0.007975 -0.00458 -0.004657 +In 16.09664 4.39474 10.24843 0.007975 -0.004657 -0.00458 +In 10.24843 16.09664 4.39474 -0.00458 0.007975 -0.004657 +In 10.24843 4.39474 16.09664 -0.00458 -0.004657 0.007975 +In 4.39474 16.09664 10.24843 -0.004657 0.007975 -0.00458 +In 4.39474 10.24843 16.09664 -0.004657 -0.00458 0.007975 +In 13.17268 10.24771 1.46453 -0.002421 0.003208 0.001867 +In 10.24771 13.17268 1.46453 0.003208 -0.002421 0.001867 +In 13.17268 1.46453 10.24771 -0.002421 0.001867 0.003208 +In 10.24771 1.46453 13.17268 0.003208 0.001867 -0.002421 +In 1.46453 13.17268 10.24771 0.001867 -0.002421 0.003208 +In 1.46453 10.24771 13.17268 0.001867 0.003208 -0.002421 +In 7.31435 4.38519 1.45179 0.001593 -0.001431 -0.001963 +In 7.31435 1.45179 4.38519 0.001593 -0.001963 -0.001431 +In 4.38519 7.31435 1.45179 -0.001431 0.001593 -0.001963 +In 4.38519 1.45179 7.31435 -0.001431 -0.001963 0.001593 +In 1.45179 7.31435 4.38519 -0.001963 0.001593 -0.001431 +In 1.45179 4.38519 7.31435 -0.001963 -0.001431 0.001593 +In 16.11407 13.18377 13.18377 0.004965 0.002857 0.002857 +In 13.18377 16.11407 13.18377 0.002857 0.004965 0.002857 +In 13.18377 13.18377 16.11407 0.002857 0.002857 0.004965 +In 16.09469 4.38965 4.38965 -0.000451 0.00285 0.00285 +In 4.38965 16.09469 4.38965 0.00285 -0.000451 0.00285 +In 4.38965 4.38965 16.09469 0.00285 0.00285 -0.000451 +In 13.17404 4.39269 1.46295 -0.001848 -0.000966 0.000336 +In 13.17404 1.46295 4.39269 -0.001848 0.000336 -0.000966 +In 4.39269 13.17404 1.46295 -0.000966 -0.001848 0.000336 +In 1.46295 13.17404 4.39269 0.000336 -0.001848 -0.000966 +In 4.39269 1.46295 13.17404 -0.000966 0.000336 -0.001848 +In 1.46295 4.39269 13.17404 0.000336 -0.000966 -0.001848 +In 16.11489 16.11489 10.25292 0.005462 0.005462 0.006504 +In 16.11489 10.25292 16.11489 0.005462 0.006504 0.005462 +In 10.25292 16.11489 16.11489 0.006504 0.005462 0.005462 +In 16.09827 7.31661 1.45922 0.004596 0.002293 -0.002726 +In 16.09827 1.45922 7.31661 0.004596 -0.002726 0.002293 +In 7.31661 16.09827 1.45922 0.002293 0.004596 -0.002726 +In 1.45922 16.09827 7.31661 -0.002726 0.004596 0.002293 +In 7.31661 1.45922 16.09827 0.002293 -0.002726 0.004596 +In 1.45922 7.31661 16.09827 -0.002726 0.002293 0.004596 +In 10.25016 1.45546 1.45546 0.002287 -0.003193 -0.003193 +In 1.45546 10.25016 1.45546 -0.003193 0.002287 -0.003193 +In 1.45546 1.45546 10.25016 -0.003193 -0.003193 0.002287 +In 16.09834 16.09834 4.39326 0.001468 0.001468 -5.0e-6 +In 16.09834 4.39326 16.09834 0.001468 -5.0e-6 0.001468 +In 16.10226 13.17657 1.472 0.002528 0.000395 0.000106 +In 4.39326 16.09834 16.09834 -5.0e-6 0.001468 0.001468 +In 13.17657 16.10226 1.472 0.000395 0.002528 0.000106 +In 16.10226 1.472 13.17657 0.002528 0.000106 0.000395 +In 13.17657 1.472 16.10226 0.000395 0.000106 0.002528 +In 1.472 16.10226 13.17657 0.000106 0.002528 0.000395 +In 1.472 13.17657 16.10226 0.000106 0.000395 0.002528 +In 4.38906 1.46127 1.46127 0.001737 0.000277 0.000277 +In 1.46127 4.38906 1.46127 0.000277 0.001737 0.000277 +In 1.46127 1.46127 4.38906 0.000277 0.000277 0.001737 +In 16.10462 16.10462 16.10462 0.002412 0.002412 0.002412 +In 16.09898 1.46576 1.46576 0.001257 0.000752 0.000752 +In 1.46576 16.09898 1.46576 0.000752 0.001257 0.000752 +In 1.46576 1.46576 16.09898 0.000752 0.000752 0.001257 +P 11.77078 11.77078 8.80648 -0.013513 -0.013513 0.002043 +P 11.77078 8.80648 11.77078 -0.013513 0.002043 -0.013513 +P 8.80648 11.77078 11.77078 0.002043 -0.013513 -0.013513 +P 11.72882 8.78375 5.83767 0.007042 -0.019396 -0.006991 +P 11.72882 5.83767 8.78375 0.007042 -0.006991 -0.019396 +P 8.78375 11.72882 5.83767 -0.019396 0.007042 -0.006991 +P 8.78375 5.83767 11.72882 -0.019396 -0.006991 0.007042 +P 5.83767 11.72882 8.78375 -0.006991 0.007042 -0.019396 +P 5.83767 8.78375 11.72882 -0.006991 -0.019396 0.007042 +P 8.75716 5.78739 5.78739 0.002875 -0.001198 -0.001198 +P 5.78739 8.75716 5.78739 -0.001198 0.002875 -0.001198 +P 5.78739 5.78739 8.75716 -0.001198 -0.001198 0.002875 +P 14.6365 8.78659 8.78659 0.002631 0.003592 0.003592 +P 8.78659 14.6365 8.78659 0.003592 0.002631 0.003592 +P 8.78659 8.78659 14.6365 0.003592 0.003592 0.002631 +P 8.78056 8.78056 2.92652 -0.002561 -0.002561 -0.009561 +P 8.78056 2.92652 8.78056 -0.002561 -0.009561 -0.002561 +P 2.92652 8.78056 8.78056 -0.009561 -0.002561 -0.002561 +P 14.6537 11.72352 11.72352 -0.010865 -0.004108 -0.004108 +P 11.72352 14.6537 11.72352 -0.004108 -0.010865 -0.004108 +P 11.72352 11.72352 14.6537 -0.004108 -0.004108 -0.010865 +P 14.63128 11.70502 5.85995 0.003509 0.011708 0.001849 +P 11.70502 14.63128 5.85995 0.011708 0.003509 0.001849 +P 14.63128 5.85995 11.70502 0.003509 0.001849 0.011708 +P 11.70502 5.85995 14.63128 0.011708 0.001849 0.003509 +P 5.85995 14.63128 11.70502 0.001849 0.003509 0.011708 +P 5.85995 11.70502 14.63128 0.001849 0.011708 0.003509 +P 14.63419 5.85588 5.85588 0.012075 -0.003197 -0.003197 +P 11.70747 11.70747 2.93003 0.004589 0.004589 -0.006557 +P 11.70747 2.93003 11.70747 0.004589 -0.006557 0.004589 +P 5.85588 14.63419 5.85588 -0.003197 0.012075 -0.003197 +P 5.85588 5.85588 14.63419 -0.003197 -0.003197 0.012075 +P 2.93003 11.70747 11.70747 -0.006557 0.004589 0.004589 +P 11.71052 5.85542 2.92712 -0.002647 -0.007624 -0.008261 +P 11.71052 2.92712 5.85542 -0.002647 -0.008261 -0.007624 +P 5.85542 11.71052 2.92712 -0.007624 -0.002647 -0.008261 +P 2.92712 11.71052 5.85542 -0.008261 -0.002647 -0.007624 +P 5.85542 2.92712 11.71052 -0.007624 -0.008261 -0.002647 +P 2.92712 5.85542 11.71052 -0.008261 -0.007624 -0.002647 +P 5.84207 5.84207 2.90953 0.001864 0.001864 0.005638 +P 5.84207 2.90953 5.84207 0.001864 0.005638 0.001864 +P 2.90953 5.84207 5.84207 0.005638 0.001864 0.001864 +P 14.666 14.666 8.77952 -0.007087 -0.007087 -0.005164 +P 14.666 8.77952 14.666 -0.007087 -0.005164 -0.007087 +P 8.77952 14.666 14.666 -0.005164 -0.007087 -0.007087 +P 14.64482 8.78647 2.91903 0.013645 0.005757 -0.010858 +P 14.64482 2.91903 8.78647 0.013645 -0.010858 0.005757 +P 8.78647 14.64482 2.91903 0.005757 0.013645 -0.010858 +P 8.78647 2.91903 14.64482 0.005757 -0.010858 0.013645 +P 2.91903 14.64482 8.78647 -0.010858 0.013645 0.005757 +P 2.91903 8.78647 14.64482 -0.010858 0.005757 0.013645 +P 8.7699 2.90212 2.90212 -0.002059 -1.0e-5 -1.0e-5 +P 2.90212 8.7699 2.90212 -1.0e-5 -0.002059 -1.0e-5 +P 2.90212 2.90212 8.7699 -1.0e-5 -1.0e-5 -0.002059 +P 0.00175 11.70969 8.78324 -0.002164 0.002198 -0.000476 +P 0.00175 8.78324 11.70969 -0.002164 -0.000476 0.002198 +P 11.70969 0.00175 8.78324 0.002198 -0.002164 -0.000476 +P 8.78324 0.00175 11.70969 -0.000476 -0.002164 0.002198 +P 11.70969 8.78324 0.00175 0.002198 -0.000476 -0.002164 +P 8.78324 11.70969 0.00175 -0.000476 0.002198 -0.002164 +P 17.55999 8.78132 5.8551 -0.000567 0.002575 -0.001085 +P 17.55999 5.8551 8.78132 -0.000567 -0.001085 0.002575 +P 8.78132 17.55999 5.8551 0.002575 -0.000567 -0.001085 +P 5.8551 17.55999 8.78132 -0.001085 -0.000567 0.002575 +P 8.78132 5.8551 17.55999 0.002575 -0.001085 -0.000567 +P 5.8551 8.78132 17.55999 -0.001085 0.002575 -0.000567 +P 14.6431 14.6431 14.6431 -0.003658 -0.003658 -0.003658 +P 14.63503 14.63503 2.93366 -0.001227 -0.001227 0.000582 +P 14.63503 2.93366 14.63503 -0.001227 0.000582 -0.001227 +P 2.93366 14.63503 14.63503 0.000582 -0.001227 -0.001227 +P 14.63264 2.9276 2.9276 -0.00156 -0.000407 -0.000407 +P 2.9276 14.63264 2.9276 -0.000407 -0.00156 -0.000407 +P 2.9276 2.9276 14.63264 -0.000407 -0.000407 -0.00156 +P 2.9217 2.9217 2.9217 0.001864 0.001864 0.001864 +P 0.00995 14.64272 11.71313 -0.005025 -0.000864 -0.002285 +P 0.00995 11.71313 14.64272 -0.005025 -0.002285 -0.000864 +P 14.64272 0.00995 11.71313 -0.000864 -0.005025 -0.002285 +P 14.64272 11.71313 0.00995 -0.000864 -0.002285 -0.005025 +P 11.71313 0.00995 14.64272 -0.002285 -0.005025 -0.000864 +P 11.71313 14.64272 0.00995 -0.002285 -0.000864 -0.005025 +P 17.56072 14.63417 5.85461 -0.003082 -0.001918 -0.000506 +P 14.63417 17.56072 5.85461 -0.001918 -0.003082 -0.000506 +P 17.56072 5.85461 14.63417 -0.003082 -0.000506 -0.001918 +P 14.63417 5.85461 17.56072 -0.001918 -0.000506 -0.003082 +P 0.00194 11.70921 2.93091 -9.3e-5 0.000968 0.000345 +P 5.85461 17.56072 14.63417 -0.000506 -0.003082 -0.001918 +P 5.85461 14.63417 17.56072 -0.000506 -0.001918 -0.003082 +P 11.70921 0.00194 2.93091 0.000968 -9.3e-5 0.000345 +P 0.00194 2.93091 11.70921 -9.3e-5 0.000345 0.000968 +P 11.70921 2.93091 0.00194 0.000968 0.000345 -9.3e-5 +P 17.5544 5.84972 2.92212 0.003043 -0.000424 0.001981 +P 2.93091 0.00194 11.70921 0.000345 -9.3e-5 0.000968 +P 17.5544 2.92212 5.84972 0.003043 0.001981 -0.000424 +P 2.93091 11.70921 0.00194 0.000345 0.000968 -9.3e-5 +P 5.84972 17.5544 2.92212 -0.000424 0.003043 0.001981 +P 2.92212 17.5544 5.84972 0.001981 0.003043 -0.000424 +P 5.84972 2.92212 17.5544 -0.000424 0.001981 0.003043 +P 2.92212 5.84972 17.5544 0.001981 -0.000424 0.003043 +P 0.00381 0.00381 8.77818 -0.00198 -0.00198 0.001165 +P 0.00381 8.77818 0.00381 -0.00198 0.001165 -0.00198 +P 8.77818 0.00381 0.00381 0.001165 -0.00198 -0.00198 +P 0.00391 0.00391 14.63632 -0.000661 -0.000661 -0.001767 +P 0.00391 14.63632 0.00391 -0.000661 -0.001767 -0.000661 +P 14.63632 0.00391 0.00391 -0.001767 -0.000661 -0.000661 +P 17.56016 17.56016 2.92711 -0.001229 -0.001229 -0.000113 +P 17.56016 2.92711 17.56016 -0.001229 -0.000113 -0.001229 +P 2.92711 17.56016 17.56016 -0.000113 -0.001229 -0.001229 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95299642 stress="-7.13621 0.3316 0.3316 0.3316 -7.13621 0.3316 0.3316 0.3316 -7.13621" pbc="T T T" +In 8.80914 8.80914 8.80914 -0.012654 -0.012654 -0.012654 +In 10.3507 10.3507 10.3507 0.001209 0.001209 0.001209 +In 10.29502 7.19742 7.19742 0.02309 0.012992 0.012992 +In 7.19742 10.29502 7.19742 0.012992 0.02309 0.012992 +In 7.19742 7.19742 10.29502 0.012992 0.012992 0.02309 +In 13.16544 10.25042 7.33556 0.000227 -0.000654 -0.005701 +In 13.16544 7.33556 10.25042 0.000227 -0.005701 -0.000654 +In 10.25042 13.16544 7.33556 -0.000654 0.000227 -0.005701 +In 10.25042 7.33556 13.16544 -0.000654 -0.005701 0.000227 +In 7.33556 13.16544 10.25042 -0.005701 0.000227 -0.000654 +In 7.33556 10.25042 13.16544 -0.005701 -0.000654 0.000227 +In 10.24197 10.24197 4.39164 0.001161 0.001161 0.001794 +In 10.24197 4.39164 10.24197 0.001161 0.001794 0.001161 +In 4.39164 10.24197 10.24197 0.001794 0.001161 0.001161 +In 7.30754 7.30754 4.36632 0.001209 0.001209 0.011049 +In 7.30754 4.36632 7.30754 0.001209 0.011049 0.001209 +In 4.36632 7.30754 7.30754 0.011049 0.001209 0.001209 +In 13.22151 13.22151 10.26302 -0.000983 -0.000983 -0.000578 +In 13.22151 10.26302 13.22151 -0.000983 -0.000578 -0.000983 +In 10.26302 13.22151 13.22151 -0.000578 -0.000983 -0.000983 +In 13.19 7.31893 4.37498 0.00334 0.00288 -0.004529 +In 13.19 4.37498 7.31893 0.00334 -0.004529 0.00288 +In 7.31893 13.19 4.37498 0.00288 0.00334 -0.004529 +In 4.37498 13.19 7.31893 -0.004529 0.00334 0.00288 +In 7.31893 4.37498 13.19 0.00288 -0.004529 0.00334 +In 4.37498 7.31893 13.19 -0.004529 0.00288 0.00334 +In 10.25099 4.34766 4.34766 -0.002831 0.002801 0.002801 +In 4.34766 10.25099 4.34766 0.002801 -0.002831 0.002801 +In 4.34766 4.34766 10.25099 0.002801 0.002801 -0.002831 +In 16.09925 10.25139 10.25139 0.002458 -0.000684 -0.000684 +In 10.25139 16.09925 10.25139 -0.000684 0.002458 -0.000684 +In 10.25139 10.25139 16.09925 -0.000684 -0.000684 0.002458 +In 16.09525 7.3212 7.3212 0.00572 -0.00254 -0.00254 +In 13.17028 13.17028 4.39629 0.000395 0.000395 -0.001698 +In 13.17028 4.39629 13.17028 0.000395 -0.001698 0.000395 +In 7.3212 16.09525 7.3212 -0.00254 0.00572 -0.00254 +In 7.3212 7.3212 16.09525 -0.00254 -0.00254 0.00572 +In 4.39629 13.17028 13.17028 -0.001698 0.000395 0.000395 +In 10.2456 7.31785 1.46268 -0.000334 -0.001452 -0.001525 +In 7.31785 10.2456 1.46268 -0.001452 -0.000334 -0.001525 +In 10.2456 1.46268 7.31785 -0.000334 -0.001525 -0.001452 +In 7.31785 1.46268 10.2456 -0.001452 -0.001525 -0.000334 +In 1.46268 10.2456 7.31785 -0.001525 -0.000334 -0.001452 +In 1.46268 7.31785 10.2456 -0.001525 -0.001452 -0.000334 +In 4.38418 4.38418 4.38418 0.000487 0.000487 0.000487 +In 16.09823 13.17128 7.31917 0.003447 0.001048 -0.001186 +In 13.17128 16.09823 7.31917 0.001048 0.003447 -0.001186 +In 16.09823 7.31917 13.17128 0.003447 -0.001186 0.001048 +In 13.17128 7.31917 16.09823 0.001048 -0.001186 0.003447 +In 7.31917 16.09823 13.17128 -0.001186 0.003447 0.001048 +In 7.31917 13.17128 16.09823 -0.001186 0.001048 0.003447 +In 16.09705 10.24837 4.39451 0.006193 -0.002205 -0.002389 +In 16.09705 4.39451 10.24837 0.006193 -0.002389 -0.002205 +In 10.24837 16.09705 4.39451 -0.002205 0.006193 -0.002389 +In 10.24837 4.39451 16.09705 -0.002205 -0.002389 0.006193 +In 4.39451 16.09705 10.24837 -0.002389 0.006193 -0.002205 +In 4.39451 10.24837 16.09705 -0.002389 -0.002205 0.006193 +In 13.17246 10.248 1.46472 0.000733 0.000509 -0.001961 +In 10.248 13.17246 1.46472 0.000509 0.000733 -0.001961 +In 13.17246 1.46472 10.248 0.000733 -0.001961 0.000509 +In 10.248 1.46472 13.17246 0.000509 -0.001961 0.000733 +In 1.46472 13.17246 10.248 -0.001961 0.000733 0.000509 +In 1.46472 10.248 13.17246 -0.001961 0.000509 0.000733 +In 7.31447 4.38517 1.45174 0.00025 0.00071 0.000891 +In 7.31447 1.45174 4.38517 0.00025 0.000891 0.00071 +In 4.38517 7.31447 1.45174 0.00071 0.00025 0.000891 +In 4.38517 1.45174 7.31447 0.00071 0.000891 0.00025 +In 1.45174 7.31447 4.38517 0.000891 0.00025 0.00071 +In 1.45174 4.38517 7.31447 0.000891 0.00071 0.00025 +In 16.11419 13.18376 13.18376 0.000589 0.000754 0.000754 +In 13.18376 16.11419 13.18376 0.000754 0.000589 0.000754 +In 13.18376 13.18376 16.11419 0.000754 0.000754 0.000589 +In 16.09464 4.38987 4.38987 0.002344 -0.000731 -0.000731 +In 4.38987 16.09464 4.38987 -0.000731 0.002344 -0.000731 +In 4.38987 4.38987 16.09464 -0.000731 -0.000731 0.002344 +In 13.17389 4.39266 1.46299 0.000469 -0.002269 -0.001544 +In 13.17389 1.46299 4.39266 0.000469 -0.001544 -0.002269 +In 4.39266 13.17389 1.46299 -0.002269 0.000469 -0.001544 +In 1.46299 13.17389 4.39266 -0.001544 0.000469 -0.002269 +In 4.39266 1.46299 13.17389 -0.002269 -0.001544 0.000469 +In 1.46299 4.39266 13.17389 -0.001544 -0.002269 0.000469 +In 16.11496 16.11496 10.25313 0.001228 0.001228 0.002668 +In 16.11496 10.25313 16.11496 0.001228 0.002668 0.001228 +In 10.25313 16.11496 16.11496 0.002668 0.001228 0.001228 +In 16.09881 7.31665 1.45879 0.004252 -0.00118 -0.003068 +In 16.09881 1.45879 7.31665 0.004252 -0.003068 -0.00118 +In 7.31665 16.09881 1.45879 -0.00118 0.004252 -0.003068 +In 1.45879 16.09881 7.31665 -0.003068 0.004252 -0.00118 +In 7.31665 1.45879 16.09881 -0.00118 -0.003068 0.004252 +In 1.45879 7.31665 16.09881 -0.003068 -0.00118 0.004252 +In 10.25036 1.45513 1.45513 0.001252 -0.000535 -0.000535 +In 1.45513 10.25036 1.45513 -0.000535 0.001252 -0.000535 +In 1.45513 1.45513 10.25036 -0.000535 -0.000535 0.001252 +In 16.09841 16.09841 4.39328 7.7e-5 7.7e-5 -0.000482 +In 16.09841 4.39328 16.09841 7.7e-5 -0.000482 7.7e-5 +In 16.10237 13.17654 1.47194 -3.5e-5 -1.7e-5 -1.3e-5 +In 4.39328 16.09841 16.09841 -0.000482 7.7e-5 7.7e-5 +In 13.17654 16.10237 1.47194 -1.7e-5 -3.5e-5 -1.3e-5 +In 16.10237 1.47194 13.17654 -3.5e-5 -1.3e-5 -1.7e-5 +In 13.17654 1.47194 16.10237 -1.7e-5 -1.3e-5 -3.5e-5 +In 1.47194 16.10237 13.17654 -1.3e-5 -3.5e-5 -1.7e-5 +In 1.47194 13.17654 16.10237 -1.3e-5 -1.7e-5 -3.5e-5 +In 4.38919 1.46128 1.46128 0.000108 0.001072 0.001072 +In 1.46128 4.38919 1.46128 0.001072 0.000108 0.001072 +In 1.46128 1.46128 4.38919 0.001072 0.001072 0.000108 +In 16.10477 16.10477 16.10477 -0.000132 -0.000132 -0.000132 +In 16.09904 1.46582 1.46582 2.1e-5 0.000471 0.000471 +In 1.46582 16.09904 1.46582 0.000471 2.1e-5 0.000471 +In 1.46582 1.46582 16.09904 0.000471 0.000471 2.1e-5 +P 11.77032 11.77032 8.80526 -0.015287 -0.015287 0.001289 +P 11.77032 8.80526 11.77032 -0.015287 0.001289 -0.015287 +P 8.80526 11.77032 11.77032 0.001289 -0.015287 -0.015287 +P 11.73074 8.78321 5.8353 0.006259 -0.014101 -0.004179 +P 11.73074 5.8353 8.78321 0.006259 -0.004179 -0.014101 +P 8.78321 11.73074 5.8353 -0.014101 0.006259 -0.004179 +P 8.78321 5.8353 11.73074 -0.014101 -0.004179 0.006259 +P 5.8353 11.73074 8.78321 -0.004179 0.006259 -0.014101 +P 5.8353 8.78321 11.73074 -0.004179 -0.014101 0.006259 +P 8.75831 5.78785 5.78785 0.007271 0.007351 0.007351 +P 5.78785 8.75831 5.78785 0.007351 0.007271 0.007351 +P 5.78785 5.78785 8.75831 0.007351 0.007351 0.007271 +P 14.6371 8.7865 8.7865 0.001485 0.001052 0.001052 +P 8.7865 14.6371 8.7865 0.001052 0.001485 0.001052 +P 8.7865 8.7865 14.6371 0.001052 0.001052 0.001485 +P 8.78054 8.78054 2.92581 -0.003638 -0.003638 -0.005177 +P 8.78054 2.92581 8.78054 -0.003638 -0.005177 -0.003638 +P 2.92581 8.78054 8.78054 -0.005177 -0.003638 -0.003638 +P 14.65319 11.72316 11.72316 -0.006771 -0.003431 -0.003431 +P 11.72316 14.65319 11.72316 -0.003431 -0.006771 -0.003431 +P 11.72316 11.72316 14.65319 -0.003431 -0.003431 -0.006771 +P 14.6318 11.70562 5.85973 0.002919 0.007074 -0.001412 +P 11.70562 14.6318 5.85973 0.007074 0.002919 -0.001412 +P 14.6318 5.85973 11.70562 0.002919 -0.001412 0.007074 +P 11.70562 5.85973 14.6318 0.007074 -0.001412 0.002919 +P 5.85973 14.6318 11.70562 -0.001412 0.002919 0.007074 +P 5.85973 11.70562 14.6318 -0.001412 0.007074 0.002919 +P 14.63472 5.85567 5.85567 0.009164 -0.003332 -0.003332 +P 11.70762 11.70762 2.92972 0.005107 0.005107 -0.004435 +P 11.70762 2.92972 11.70762 0.005107 -0.004435 0.005107 +P 5.85567 14.63472 5.85567 -0.003332 0.009164 -0.003332 +P 5.85567 5.85567 14.63472 -0.003332 -0.003332 0.009164 +P 2.92972 11.70762 11.70762 -0.004435 0.005107 0.005107 +P 11.71051 5.85499 2.92674 -0.001758 -0.005858 -0.006423 +P 11.71051 2.92674 5.85499 -0.001758 -0.006423 -0.005858 +P 5.85499 11.71051 2.92674 -0.005858 -0.001758 -0.006423 +P 2.92674 11.71051 5.85499 -0.006423 -0.001758 -0.005858 +P 5.85499 2.92674 11.71051 -0.005858 -0.006423 -0.001758 +P 2.92674 5.85499 11.71051 -0.006423 -0.005858 -0.001758 +P 5.8423 5.8423 2.90992 0.003127 0.003127 0.003767 +P 5.8423 2.90992 5.8423 0.003127 0.003767 0.003127 +P 2.90992 5.8423 5.8423 0.003767 0.003127 0.003127 +P 14.66579 14.66579 8.77906 -0.004522 -0.004522 -0.003928 +P 14.66579 8.77906 14.66579 -0.004522 -0.003928 -0.004522 +P 8.77906 14.66579 14.66579 -0.003928 -0.004522 -0.004522 +P 14.64619 8.78696 2.91792 0.008334 0.004507 -0.008607 +P 14.64619 2.91792 8.78696 0.008334 -0.008607 0.004507 +P 8.78696 14.64619 2.91792 0.004507 0.008334 -0.008607 +P 8.78696 2.91792 14.64619 0.004507 -0.008607 0.008334 +P 2.91792 14.64619 8.78696 -0.008607 0.008334 0.004507 +P 2.91792 8.78696 14.64619 -0.008607 0.004507 0.008334 +P 8.76986 2.90192 2.90192 0.000466 6.9e-5 6.9e-5 +P 2.90192 8.76986 2.90192 6.9e-5 0.000466 6.9e-5 +P 2.90192 2.90192 8.76986 6.9e-5 6.9e-5 0.000466 +P 0.00183 11.70984 8.78315 -0.00058 0.001499 -0.000758 +P 0.00183 8.78315 11.70984 -0.00058 -0.000758 0.001499 +P 11.70984 0.00183 8.78315 0.001499 -0.00058 -0.000758 +P 8.78315 0.00183 11.70984 -0.000758 -0.00058 0.001499 +P 11.70984 8.78315 0.00183 0.001499 -0.000758 -0.00058 +P 8.78315 11.70984 0.00183 -0.000758 0.001499 -0.00058 +P 17.55993 8.78147 5.85501 0.000991 0.00151 -0.00068 +P 17.55993 5.85501 8.78147 0.000991 -0.00068 0.00151 +P 8.78147 17.55993 5.85501 0.00151 0.000991 -0.00068 +P 5.85501 17.55993 8.78147 -0.00068 0.000991 0.00151 +P 8.78147 5.85501 17.55993 0.00151 -0.00068 0.000991 +P 5.85501 8.78147 17.55993 -0.00068 0.00151 0.000991 +P 14.64294 14.64294 14.64294 -0.00166 -0.00166 -0.00166 +P 14.635 14.635 2.93364 -0.001005 -0.001005 -0.000222 +P 14.635 2.93364 14.635 -0.001005 -0.000222 -0.001005 +P 2.93364 14.635 14.635 -0.000222 -0.001005 -0.001005 +P 14.63258 2.92762 2.92762 -0.000435 0.000213 0.000213 +P 2.92762 14.63258 2.92762 0.000213 -0.000435 0.000213 +P 2.92762 2.92762 14.63258 0.000213 0.000213 -0.000435 +P 2.92182 2.92182 2.92182 0.000927 0.000927 0.000927 +P 0.00967 14.64267 11.71293 -0.002054 -0.001041 -0.000153 +P 0.00967 11.71293 14.64267 -0.002054 -0.000153 -0.001041 +P 14.64267 0.00967 11.71293 -0.001041 -0.002054 -0.000153 +P 14.64267 11.71293 0.00967 -0.001041 -0.000153 -0.002054 +P 11.71293 0.00967 14.64267 -0.000153 -0.002054 -0.001041 +P 11.71293 14.64267 0.00967 -0.000153 -0.001041 -0.002054 +P 17.56067 14.63415 5.85456 -0.001016 -0.000613 -0.000644 +P 14.63415 17.56067 5.85456 -0.000613 -0.001016 -0.000644 +P 17.56067 5.85456 14.63415 -0.001016 -0.000644 -0.000613 +P 14.63415 5.85456 17.56067 -0.000613 -0.000644 -0.001016 +P 0.00195 11.70922 2.93089 0.000459 0.002232 -0.001046 +P 5.85456 17.56067 14.63415 -0.000644 -0.001016 -0.000613 +P 5.85456 14.63415 17.56067 -0.000644 -0.000613 -0.001016 +P 11.70922 0.00195 2.93089 0.002232 0.000459 -0.001046 +P 0.00195 2.93089 11.70922 0.000459 -0.001046 0.002232 +P 11.70922 2.93089 0.00195 0.002232 -0.001046 0.000459 +P 17.55457 5.84977 2.92227 0.001529 -0.000748 0.000452 +P 2.93089 0.00195 11.70922 -0.001046 0.000459 0.002232 +P 17.55457 2.92227 5.84977 0.001529 0.000452 -0.000748 +P 2.93089 11.70922 0.00195 -0.001046 0.002232 0.000459 +P 5.84977 17.55457 2.92227 -0.000748 0.001529 0.000452 +P 2.92227 17.55457 5.84977 0.000452 0.001529 -0.000748 +P 5.84977 2.92227 17.55457 -0.000748 0.000452 0.001529 +P 2.92227 5.84977 17.55457 0.000452 -0.000748 0.001529 +P 0.00363 0.00363 8.77839 -0.001524 -0.001524 0.000888 +P 0.00363 8.77839 0.00363 -0.001524 0.000888 -0.001524 +P 8.77839 0.00363 0.00363 0.000888 -0.001524 -0.001524 +P 0.00389 0.00389 14.63625 0.000153 0.000153 -0.000542 +P 0.00389 14.63625 0.00389 0.000153 -0.000542 0.000153 +P 14.63625 0.00389 0.00389 -0.000542 0.000153 0.000153 +P 17.56011 17.56011 2.92713 -0.000257 -0.000257 2.4e-5 +P 17.56011 2.92713 17.56011 -0.000257 2.4e-5 -0.000257 +P 2.92713 17.56011 17.56011 2.4e-5 -0.000257 -0.000257 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94707076 stress="-7.50959 0.0 0.0 0.0 -7.50959 0.0 0.0 0.0 -6.48457" pbc="T T T" +In 8.78064 8.78064 8.78064 -0.0 -0.0 0.0 +In 10.27178 10.27178 10.40133 0.22253 0.22253 0.188527 +In 10.27178 7.28949 7.15995 0.22253 -0.22253 -0.188527 +In 7.28949 10.27178 7.15995 -0.22253 0.22253 -0.188527 +In 7.28949 7.28949 10.40133 -0.22253 -0.22253 0.188527 +In 13.15971 10.24082 7.32602 -0.007364 0.009596 0.00095 +In 13.15971 7.32045 10.23526 -0.007364 -0.009596 -0.00095 +In 10.24082 13.15971 7.32602 0.009596 -0.007364 0.00095 +In 10.25442 7.30686 13.19634 -0.001987 0.001987 -0.005636 +In 7.32045 13.15971 10.23526 -0.009596 -0.007364 -0.00095 +In 7.30686 10.25442 13.19634 0.001987 -0.001987 -0.005636 +In 10.25442 10.25442 4.36494 -0.001987 -0.001987 0.005636 +In 10.24082 4.40157 10.23526 0.009596 0.007364 -0.00095 +In 4.40157 10.24082 10.23526 0.007364 0.009596 -0.00095 +In 7.30686 7.30686 4.36494 0.001987 0.001987 0.005636 +In 7.32045 4.40157 7.32602 -0.009596 0.007364 0.00095 +In 4.40157 7.32045 7.32602 0.007364 -0.009596 0.00095 +In 13.17272 13.17272 10.24406 -0.004218 -0.004218 -0.015089 +In 13.20934 10.25168 13.21507 0.000805 0.011718 -0.004501 +In 10.25168 13.20934 13.21507 0.011718 0.000805 -0.004501 +In 13.20934 7.3096 4.3462 0.000805 -0.011718 0.004501 +In 13.17272 4.38855 7.31722 -0.004218 0.004218 0.015089 +In 7.3096 13.20934 4.3462 -0.011718 0.000805 0.004501 +In 4.38855 13.17272 7.31722 0.004218 -0.004218 0.015089 +In 7.3096 4.35193 13.21507 -0.011718 -0.000805 -0.004501 +In 4.35193 7.3096 13.21507 -0.000805 -0.011718 -0.004501 +In 10.25168 4.35193 4.3462 0.011718 -0.000805 0.004501 +In 4.35193 10.25168 4.3462 -0.000805 0.011718 0.004501 +In 4.38855 4.38855 10.24406 0.004218 0.004218 -0.015089 +In 16.09693 10.24366 10.24508 -0.002383 0.001792 -0.003338 +In 10.24366 16.09693 10.24508 0.001792 -0.002383 -0.003338 +In 10.24546 10.24546 16.09999 0.002971 0.002971 0.000543 +In 16.09693 7.31761 7.31619 -0.002383 -0.001792 0.003338 +In 13.17163 13.17163 4.39246 -0.00043 -0.00043 0.001705 +In 13.17163 4.38965 13.16881 -0.00043 0.00043 -0.001705 +In 7.31761 16.09693 7.31619 -0.001792 -0.002383 0.003338 +In 7.31581 7.31581 16.09999 -0.002971 -0.002971 0.000543 +In 4.38965 13.17163 13.16881 0.00043 -0.00043 -0.001705 +In 10.24546 7.31581 1.46129 0.002971 -0.002971 -0.000543 +In 7.31581 10.24546 1.46129 -0.002971 0.002971 -0.000543 +In 10.24366 1.46434 7.31619 0.001792 0.002383 0.003338 +In 7.31761 1.46434 10.24508 -0.001792 0.002383 -0.003338 +In 1.46434 10.24366 7.31619 0.002383 0.001792 0.003338 +In 1.46434 7.31761 10.24508 0.002383 -0.001792 -0.003338 +In 4.38965 4.38965 4.39246 0.00043 0.00043 0.001705 +In 16.09702 13.16933 7.31737 -0.002313 0.002887 0.001551 +In 13.16933 16.09702 7.31737 0.002887 -0.002313 0.001551 +In 16.09658 7.31466 13.16696 -0.001973 -0.001449 -0.005876 +In 13.17862 7.31327 16.10797 -0.002315 0.002078 -0.000698 +In 7.31466 16.09658 13.16696 -0.001449 -0.001973 -0.005876 +In 7.31327 13.17862 16.10797 0.002078 -0.002315 -0.000698 +In 16.09658 10.24661 4.39431 -0.001973 0.001449 0.005876 +In 16.09702 4.39195 10.2439 -0.002313 -0.002887 -0.001551 +In 10.24661 16.09658 4.39431 0.001449 -0.001973 0.005876 +In 10.24801 4.38266 16.10797 -0.002078 0.002315 -0.000698 +In 4.39195 16.09702 10.2439 -0.002887 -0.002313 -0.001551 +In 4.38266 10.24801 16.10797 0.002315 -0.002078 -0.000698 +In 13.17862 10.24801 1.4533 -0.002315 -0.002078 0.000698 +In 10.24801 13.17862 1.4533 -0.002078 -0.002315 0.000698 +In 13.16933 1.46426 10.2439 0.002887 0.002313 -0.001551 +In 10.24661 1.4647 13.16696 0.001449 0.001973 -0.005876 +In 1.46426 13.16933 10.2439 0.002313 0.002887 -0.001551 +In 1.4647 10.24661 13.16696 0.001973 0.001449 -0.005876 +In 7.31327 4.38266 1.4533 0.002078 0.002315 0.000698 +In 7.31466 1.4647 4.39431 -0.001449 0.001973 0.005876 +In 4.38266 7.31327 1.4533 0.002315 0.002078 0.000698 +In 4.39195 1.46426 7.31737 -0.002887 0.002313 0.001551 +In 1.4647 7.31466 4.39431 0.001973 -0.001449 0.005876 +In 1.46426 4.39195 7.31737 0.002313 -0.002887 0.001551 +In 16.10075 13.17569 13.16959 -0.002999 9.1e-5 -0.006862 +In 13.17569 16.10075 13.16959 9.1e-5 -0.002999 -0.006862 +In 13.17884 13.17884 16.10437 0.000669 0.000669 -0.008411 +In 16.10075 4.38558 4.39168 -0.002999 -9.1e-5 0.006862 +In 4.38558 16.10075 4.39168 -9.1e-5 -0.002999 0.006862 +In 4.38244 4.38244 16.10437 -0.000669 -0.000669 -0.008411 +In 13.17884 4.38244 1.45691 0.000669 -0.000669 0.008411 +In 13.17569 1.46053 4.39168 9.1e-5 0.002999 0.006862 +In 4.38244 13.17884 1.45691 -0.000669 0.000669 0.008411 +In 1.46053 13.17569 4.39168 0.002999 9.1e-5 0.006862 +In 4.38558 1.46053 13.16959 -9.1e-5 0.002999 -0.006862 +In 1.46053 4.38558 13.16959 0.002999 -9.1e-5 -0.006862 +In 16.09914 16.09914 10.24564 0.001754 0.001754 -0.011322 +In 16.11216 10.24935 16.10385 -0.002144 0.00812 -0.002942 +In 10.24935 16.11216 16.10385 0.00812 -0.002144 -0.002942 +In 16.11216 7.31192 1.45743 -0.002144 -0.00812 0.002942 +In 16.09914 1.46214 7.31563 0.001754 -0.001754 0.011322 +In 7.31192 16.11216 1.45743 -0.00812 -0.002144 0.002942 +In 1.46214 16.09914 7.31563 -0.001754 0.001754 0.011322 +In 7.31192 1.44911 16.10385 -0.00812 0.002144 -0.002942 +In 1.44911 7.31192 16.10385 0.002144 -0.00812 -0.002942 +In 10.24935 1.44911 1.45743 0.00812 0.002144 0.002942 +In 1.44911 10.24935 1.45743 0.002144 0.00812 0.002942 +In 1.46214 1.46214 10.24564 -0.001754 -0.001754 -0.011322 +In 16.09855 16.09855 4.39059 0.000238 0.000238 0.00301 +In 16.09938 4.3868 16.09425 0.000604 -0.000928 0.00053 +In 16.09938 13.17448 1.46702 0.000604 0.000928 -0.00053 +In 4.3868 16.09938 16.09425 -0.000928 0.000604 0.00053 +In 13.17448 16.09938 1.46702 0.000928 0.000604 -0.00053 +In 16.09855 1.46272 13.17068 0.000238 -0.000238 -0.00301 +In 13.17448 1.4619 16.09425 0.000928 -0.000604 0.00053 +In 1.46272 16.09855 13.17068 -0.000238 0.000238 -0.00301 +In 1.4619 13.17448 16.09425 -0.000604 0.000928 0.00053 +In 4.3868 1.4619 1.46702 -0.000928 -0.000604 -0.00053 +In 1.4619 4.3868 1.46702 -0.000604 -0.000928 -0.00053 +In 1.46272 1.46272 4.39059 -0.000238 -0.000238 0.00301 +In 16.09872 16.09872 16.09866 0.001412 0.001412 -0.003581 +In 16.09872 1.46256 1.46262 0.001412 -0.001412 0.003581 +In 1.46256 16.09872 1.46262 -0.001412 0.001412 0.003581 +In 1.46256 1.46256 16.09866 -0.001412 -0.001412 -0.003581 +P 11.69226 11.69226 8.80534 0.005833 0.005833 0.017478 +P 11.76094 8.77119 11.77638 -0.013248 -0.001203 0.000506 +P 8.77119 11.76094 11.77638 -0.001203 -0.013248 0.000506 +P 11.76094 8.79009 5.78489 -0.013248 0.001203 -0.000506 +P 11.69226 5.86902 8.75593 0.005833 -0.005833 -0.017478 +P 8.79009 11.76094 5.78489 0.001203 -0.013248 -0.000506 +P 8.79009 5.80033 11.77638 0.001203 0.013248 0.000506 +P 5.86902 11.69226 8.75593 -0.005833 0.005833 -0.017478 +P 5.80033 8.79009 11.77638 0.013248 0.001203 0.000506 +P 8.77119 5.80033 5.78489 -0.001203 0.013248 -0.000506 +P 5.80033 8.77119 5.78489 0.013248 -0.001203 -0.000506 +P 5.86902 5.86902 8.80534 -0.005833 -0.005833 0.017478 +P 14.63308 8.78064 8.78064 0.003651 -0.0 0.0 +P 8.78064 14.63308 8.78064 -0.0 0.003651 0.0 +P 8.78064 8.78064 14.64013 -0.0 -0.0 0.000827 +P 8.78064 8.78064 2.92114 -0.0 -0.0 -0.000827 +P 8.78064 2.9282 8.78064 -0.0 -0.003651 0.0 +P 2.9282 8.78064 8.78064 -0.003651 -0.0 0.0 +P 14.63637 11.70944 11.71003 -0.001986 -0.003135 0.006383 +P 11.70944 14.63637 11.71003 -0.003135 -0.001986 0.006383 +P 11.7147 11.7147 14.64645 -0.001859 -0.001859 0.00319 +P 14.62857 11.70599 5.86019 0.001318 -0.002526 -0.002272 +P 11.70599 14.62857 5.86019 -0.002526 0.001318 -0.002272 +P 14.62857 5.85529 11.70108 0.001318 0.002526 0.002272 +P 11.71865 5.84262 14.65241 0.002217 -0.002217 0.004029 +P 5.85529 14.62857 11.70108 0.002526 0.001318 0.002272 +P 5.84262 11.71865 14.65241 -0.002217 0.002217 0.004029 +P 14.63637 5.85183 5.85124 -0.001986 0.003135 -0.006383 +P 11.71865 11.71865 2.90887 0.002217 0.002217 -0.004029 +P 11.70599 2.93271 11.70108 -0.002526 -0.001318 0.002272 +P 5.85183 14.63637 5.85124 0.003135 -0.001986 -0.006383 +P 5.84657 5.84657 14.64645 0.001859 0.001859 0.00319 +P 2.93271 11.70599 11.70108 -0.001318 -0.002526 0.002272 +P 11.7147 5.84657 2.91483 -0.001859 0.001859 -0.00319 +P 11.70944 2.9249 5.85124 -0.003135 0.001986 -0.006383 +P 5.84657 11.7147 2.91483 0.001859 -0.001859 -0.00319 +P 2.9249 11.70944 5.85124 0.001986 -0.003135 -0.006383 +P 5.85183 2.9249 11.71003 0.003135 0.001986 0.006383 +P 2.9249 5.85183 11.71003 0.001986 0.003135 0.006383 +P 5.84262 5.84262 2.90887 -0.002217 -0.002217 -0.004029 +P 5.85529 2.93271 5.86019 0.002526 -0.001318 -0.002272 +P 2.93271 5.85529 5.86019 -0.001318 0.002526 -0.002272 +P 14.63749 14.63749 8.77931 -0.002535 -0.002535 0.008365 +P 14.65907 8.7723 14.65919 -0.000731 -0.003905 0.001629 +P 8.7723 14.65907 14.65919 -0.003905 -0.000731 0.001629 +P 14.65907 8.78898 2.90208 -0.000731 0.003905 -0.001629 +P 14.63749 2.92378 8.78196 -0.002535 0.002535 -0.008365 +P 8.78898 14.65907 2.90208 0.003905 -0.000731 -0.001629 +P 8.78898 2.90221 14.65919 0.003905 0.000731 0.001629 +P 2.92378 14.63749 8.78196 0.002535 -0.002535 -0.008365 +P 2.90221 8.78898 14.65919 0.000731 0.003905 0.001629 +P 8.7723 2.90221 2.90208 -0.003905 0.000731 -0.001629 +P 2.90221 8.7723 2.90208 0.000731 -0.003905 -0.001629 +P 2.92378 2.92378 8.77931 0.002535 0.002535 0.008365 +P 0.0 11.70681 8.78064 -0.0 -0.003094 0.0 +P 0.0 8.78064 11.70735 -0.0 -0.0 0.000981 +P 11.70681 0.0 8.78064 -0.003094 -0.0 0.0 +P 8.78064 0.0 11.70735 -0.0 -0.0 0.000981 +P 11.71003 8.78064 0.0 0.003611 -0.0 0.0 +P 8.78064 11.71003 0.0 -0.0 0.003611 0.0 +P 0.0 8.78064 5.85392 -0.0 -0.0 -0.000981 +P 0.0 5.85447 8.78064 -0.0 0.003094 0.0 +P 8.78064 0.0 5.85392 -0.0 -0.0 -0.000981 +P 5.85447 0.0 8.78064 0.003094 -0.0 0.0 +P 8.78064 5.85125 0.0 -0.0 -0.003611 0.0 +P 5.85125 8.78064 0.0 -0.003611 -0.0 0.0 +P 14.63734 14.63734 14.63234 -0.000704 -0.000704 0.00423 +P 14.63552 14.63552 2.9296 0.000963 0.000963 0.001479 +P 14.63552 2.92576 14.63168 0.000963 -0.000963 -0.001479 +P 2.92576 14.63552 14.63168 -0.000963 0.000963 -0.001479 +P 14.63734 2.92394 2.92893 -0.000704 0.000704 -0.00423 +P 2.92394 14.63734 2.92893 0.000704 -0.000704 -0.00423 +P 2.92394 2.92394 14.63234 0.000704 0.000704 0.00423 +P 2.92576 2.92576 2.9296 -0.000963 -0.000963 0.001479 +P 0.00202 14.63614 11.70543 0.00044 -0.002613 0.002533 +P 0.00236 11.71147 14.6296 -7.5e-5 -0.001496 0.003609 +P 14.63614 0.00202 11.70543 -0.002613 0.00044 0.002533 +P 14.6437 11.71307 17.55855 0.005337 0.000303 -0.001101 +P 11.71147 0.00236 14.6296 -0.001496 -7.5e-5 0.003609 +P 11.71307 14.6437 17.55855 0.000303 0.005337 -0.001101 +P 17.55925 14.63614 5.85584 -0.00044 -0.002613 -0.002533 +P 14.63614 17.55925 5.85584 -0.002613 -0.00044 -0.002533 +P 17.55892 5.8498 14.6296 7.5e-5 0.001496 0.003609 +P 14.6437 5.8482 0.00272 0.005337 -0.000303 0.001101 +P 17.55892 11.71147 2.93167 7.5e-5 -0.001496 -0.003609 +P 5.8498 17.55892 14.6296 0.001496 7.5e-5 0.003609 +P 5.8482 14.6437 0.00272 -0.000303 0.005337 0.001101 +P 11.71147 17.55892 2.93167 -0.001496 7.5e-5 -0.003609 +P 17.55925 2.92513 11.70543 -0.00044 0.002613 0.002533 +P 11.71307 2.91758 0.00272 0.000303 -0.005337 0.001101 +P 0.00236 5.8498 2.93167 -7.5e-5 0.001496 -0.003609 +P 2.92513 17.55925 11.70543 0.002613 -0.00044 0.002533 +P 0.00202 2.92513 5.85584 0.00044 0.002613 -0.002533 +P 2.91758 11.71307 0.00272 -0.005337 0.000303 0.001101 +P 5.8498 0.00236 2.93167 0.001496 -7.5e-5 -0.003609 +P 2.92513 0.00202 5.85584 0.002613 0.00044 -0.002533 +P 5.8482 2.91758 17.55855 -0.000303 -0.005337 -0.001101 +P 2.91758 5.8482 17.55855 -0.005337 -0.000303 -0.001101 +P 0.0 0.0 8.78064 -0.0 -0.0 0.0 +P 0.0 8.78064 0.0 -0.0 -0.0 0.0 +P 8.78064 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 14.63389 -0.0 -0.0 0.004698 +P 0.0 14.63532 0.0 -0.0 0.000991 0.0 +P 14.63532 0.0 0.0 0.000991 -0.0 0.0 +P 0.0 0.0 2.92738 -0.0 -0.0 -0.004698 +P 0.0 2.92595 0.0 -0.0 -0.000991 0.0 +P 2.92595 0.0 0.0 -0.000991 -0.0 0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.9666954 stress="-7.49911 0.0 0.0 0.0 -7.49911 0.0 0.0 0.0 -6.50892" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 0.0 0.0 +In 10.28252 10.28252 10.41042 0.129723 0.129723 0.095854 +In 10.28252 7.27876 7.15085 0.129723 -0.129723 -0.095854 +In 7.27876 10.28252 7.15085 -0.129723 0.129723 -0.095854 +In 7.27876 7.27876 10.41042 -0.129723 -0.129723 0.095854 +In 13.15935 10.24128 7.32606 -0.001351 0.002036 0.003077 +In 13.15935 7.31999 10.23521 -0.001351 -0.002036 -0.003077 +In 10.24128 13.15935 7.32606 0.002036 -0.001351 0.003077 +In 10.25432 7.30695 13.19606 -0.004612 0.004612 0.003012 +In 7.31999 13.15935 10.23521 -0.002036 -0.001351 -0.003077 +In 7.30695 10.25432 13.19606 0.004612 -0.004612 0.003012 +In 10.25432 10.25432 4.36521 -0.004612 -0.004612 -0.003012 +In 10.24128 4.40192 10.23521 0.002036 0.001351 -0.003077 +In 4.40192 10.24128 10.23521 0.001351 0.002036 -0.003077 +In 7.30695 7.30695 4.36521 0.004612 0.004612 -0.003012 +In 7.31999 4.40192 7.32606 -0.002036 0.001351 0.003077 +In 4.40192 7.31999 7.32606 0.001351 -0.002036 0.003077 +In 13.17252 13.17252 10.24333 0.002691 0.002691 -0.006277 +In 13.20938 10.25224 13.21486 0.003106 0.000812 0.001869 +In 10.25224 13.20938 13.21486 0.000812 0.003106 0.001869 +In 13.20938 7.30903 4.34642 0.003106 -0.000812 -0.001869 +In 13.17252 4.38875 7.31795 0.002691 -0.002691 0.006277 +In 7.30903 13.20938 4.34642 -0.000812 0.003106 -0.001869 +In 4.38875 13.17252 7.31795 -0.002691 0.002691 0.006277 +In 7.30903 4.3519 13.21486 -0.000812 -0.003106 0.001869 +In 4.3519 7.30903 13.21486 -0.003106 -0.000812 0.001869 +In 10.25224 4.3519 4.34642 0.000812 -0.003106 -0.001869 +In 4.3519 10.25224 4.34642 -0.003106 0.000812 -0.001869 +In 4.38875 4.38875 10.24333 -0.002691 -0.002691 -0.006277 +In 16.09682 10.24375 10.24492 -0.001086 0.000889 -6.8e-5 +In 10.24375 16.09682 10.24492 0.000889 -0.001086 -6.8e-5 +In 10.2456 10.2456 16.10001 0.001063 0.001063 0.002043 +In 16.09682 7.31753 7.31635 -0.001086 -0.000889 6.8e-5 +In 13.17161 13.17161 4.39254 0.000969 0.000969 -0.000712 +In 13.17161 4.38967 13.16873 0.000969 -0.000969 0.000712 +In 7.31753 16.09682 7.31635 -0.000889 -0.001086 6.8e-5 +In 7.31567 7.31567 16.10001 -0.001063 -0.001063 0.002043 +In 4.38967 13.17161 13.16873 -0.000969 0.000969 0.000712 +In 10.2456 7.31567 1.46126 0.001063 -0.001063 -0.002043 +In 7.31567 10.2456 1.46126 -0.001063 0.001063 -0.002043 +In 10.24375 1.46446 7.31635 0.000889 0.001086 6.8e-5 +In 7.31753 1.46446 10.24492 -0.000889 0.001086 -6.8e-5 +In 1.46446 10.24375 7.31635 0.001086 0.000889 6.8e-5 +In 1.46446 7.31753 10.24492 0.001086 -0.000889 -6.8e-5 +In 4.38967 4.38967 4.39254 -0.000969 -0.000969 -0.000712 +In 16.0969 13.16947 7.31745 -0.00154 0.002778 0.001814 +In 13.16947 16.0969 7.31745 0.002778 -0.00154 0.001814 +In 16.09648 7.31459 13.16668 0.000142 0.000784 -0.000581 +In 13.1785 7.31337 16.10794 0.001321 0.001189 0.000816 +In 7.31459 16.09648 13.16668 0.000784 0.000142 -0.000581 +In 7.31337 13.1785 16.10794 0.001189 0.001321 0.000816 +In 16.09648 10.24668 4.3946 0.000142 -0.000784 0.000581 +In 16.0969 4.39181 10.24383 -0.00154 -0.002778 -0.001814 +In 10.24668 16.09648 4.3946 -0.000784 0.000142 0.000581 +In 10.24791 4.38277 16.10794 -0.001189 -0.001321 0.000816 +In 4.39181 16.0969 10.24383 -0.002778 -0.00154 -0.001814 +In 4.38277 10.24791 16.10794 -0.001321 -0.001189 0.000816 +In 13.1785 10.24791 1.45334 0.001321 -0.001189 -0.000816 +In 10.24791 13.1785 1.45334 -0.001189 0.001321 -0.000816 +In 13.16947 1.46437 10.24383 0.002778 0.00154 -0.001814 +In 10.24668 1.46479 13.16668 -0.000784 -0.000142 -0.000581 +In 1.46437 13.16947 10.24383 0.00154 0.002778 -0.001814 +In 1.46479 10.24668 13.16668 -0.000142 -0.000784 -0.000581 +In 7.31337 4.38277 1.45334 0.001189 -0.001321 -0.000816 +In 7.31459 1.46479 4.3946 0.000784 -0.000142 0.000581 +In 4.38277 7.31337 1.45334 -0.001321 0.001189 -0.000816 +In 4.39181 1.46437 7.31745 -0.002778 0.00154 0.001814 +In 1.46479 7.31459 4.3946 -0.000142 0.000784 0.000581 +In 1.46437 4.39181 7.31745 0.00154 -0.002778 0.001814 +In 16.1006 13.1757 13.16926 -0.001623 -8.7e-5 -0.001542 +In 13.1757 16.1006 13.16926 -8.7e-5 -0.001623 -0.001542 +In 13.17887 13.17887 16.10396 0.000841 0.000841 -0.00286 +In 16.1006 4.38558 4.39202 -0.001623 8.7e-5 0.001542 +In 4.38558 16.1006 4.39202 8.7e-5 -0.001623 0.001542 +In 4.38241 4.38241 16.10396 -0.000841 -0.000841 -0.00286 +In 13.17887 4.38241 1.45731 0.000841 -0.000841 0.00286 +In 13.1757 1.46067 4.39202 -8.7e-5 0.001623 0.001542 +In 4.38241 13.17887 1.45731 -0.000841 0.000841 0.00286 +In 1.46067 13.1757 4.39202 0.001623 -8.7e-5 0.001542 +In 4.38558 1.46067 13.16926 8.7e-5 0.001623 -0.001542 +In 1.46067 4.38558 13.16926 0.001623 8.7e-5 -0.001542 +In 16.09922 16.09922 10.24509 0.001131 0.001131 -0.005823 +In 16.11206 10.24974 16.1037 -0.000486 0.001274 -0.001219 +In 10.24974 16.11206 16.1037 0.001274 -0.000486 -0.001219 +In 16.11206 7.31153 1.45757 -0.000486 -0.001274 0.001219 +In 16.09922 1.46205 7.31618 0.001131 -0.001131 0.005823 +In 7.31153 16.11206 1.45757 -0.001274 -0.000486 0.001219 +In 1.46205 16.09922 7.31618 -0.001131 0.001131 0.005823 +In 7.31153 1.44922 16.1037 -0.001274 0.000486 -0.001219 +In 1.44922 7.31153 16.1037 0.000486 -0.001274 -0.001219 +In 10.24974 1.44922 1.45757 0.001274 0.000486 0.001219 +In 1.44922 10.24974 1.45757 0.000486 0.001274 0.001219 +In 1.46205 1.46205 10.24509 -0.001131 -0.001131 -0.005823 +In 16.09857 16.09857 4.39074 0.000718 0.000718 0.000843 +In 16.09941 4.38675 16.09428 0.000768 -0.001343 0.000362 +In 16.09941 13.17452 1.467 0.000768 0.001343 -0.000362 +In 4.38675 16.09941 16.09428 -0.001343 0.000768 0.000362 +In 13.17452 16.09941 1.467 0.001343 0.000768 -0.000362 +In 16.09857 1.46271 13.17054 0.000718 -0.000718 -0.000843 +In 13.17452 1.46187 16.09428 0.001343 -0.000768 0.000362 +In 1.46271 16.09857 13.17054 -0.000718 0.000718 -0.000843 +In 1.46187 13.17452 16.09428 -0.000768 0.001343 0.000362 +In 4.38675 1.46187 1.467 -0.001343 -0.000768 -0.000362 +In 1.46187 4.38675 1.467 -0.000768 -0.001343 -0.000362 +In 1.46271 1.46271 4.39074 -0.000718 -0.000718 0.000843 +In 16.09879 16.09879 16.09848 0.000635 0.000635 -0.001103 +In 16.09879 1.46249 1.46279 0.000635 -0.000635 0.001103 +In 1.46249 16.09879 1.46279 -0.000635 0.000635 0.001103 +In 1.46249 1.46249 16.09848 -0.000635 -0.000635 -0.001103 +P 11.69254 11.69254 8.80619 0.018277 0.018277 -0.000178 +P 11.7603 8.77113 11.77641 0.013162 -0.011357 0.016518 +P 8.77113 11.7603 11.77641 -0.011357 0.013162 0.016518 +P 11.7603 8.79015 5.78487 0.013162 0.011357 -0.016518 +P 11.69254 5.86874 8.75509 0.018277 -0.018277 0.000178 +P 8.79015 11.7603 5.78487 0.011357 0.013162 -0.016518 +P 8.79015 5.80097 11.77641 0.011357 -0.013162 0.016518 +P 5.86874 11.69254 8.75509 -0.018277 0.018277 0.000178 +P 5.80097 8.79015 11.77641 -0.013162 0.011357 0.016518 +P 8.77113 5.80097 5.78487 -0.011357 -0.013162 -0.016518 +P 5.80097 8.77113 5.78487 -0.013162 -0.011357 -0.016518 +P 5.86874 5.86874 8.80619 -0.018277 -0.018277 -0.000178 +P 14.63325 8.78064 8.78064 -0.003542 0.0 0.0 +P 8.78064 14.63325 8.78064 0.0 -0.003542 0.0 +P 8.78064 8.78064 14.64017 0.0 0.0 0.000793 +P 8.78064 8.78064 2.9211 0.0 0.0 -0.000793 +P 8.78064 2.92802 8.78064 0.0 0.003542 0.0 +P 2.92802 8.78064 8.78064 0.003542 0.0 0.0 +P 14.63628 11.70929 11.71034 -0.00292 7.5e-5 -0.001001 +P 11.70929 14.63628 11.71034 7.5e-5 -0.00292 -0.001001 +P 11.71461 11.71461 14.6466 -0.001459 -0.001459 0.000264 +P 14.62863 11.70587 5.86008 -0.002971 -0.000732 0.001355 +P 11.70587 14.62863 5.86008 -0.000732 -0.002971 0.001355 +P 14.62863 5.85541 11.70119 -0.002971 0.000732 -0.001355 +P 11.71876 5.84251 14.6526 -0.000516 0.000516 -0.001722 +P 5.85541 14.62863 11.70119 0.000732 -0.002971 -0.001355 +P 5.84251 11.71876 14.6526 0.000516 -0.000516 -0.001722 +P 14.63628 5.85199 5.85093 -0.00292 -7.5e-5 0.001001 +P 11.71876 11.71876 2.90867 -0.000516 -0.000516 0.001722 +P 11.70587 2.93264 11.70119 -0.000732 0.002971 -0.001355 +P 5.85199 14.63628 5.85093 -7.5e-5 -0.00292 0.001001 +P 5.84666 5.84666 14.6466 0.001459 0.001459 0.000264 +P 2.93264 11.70587 11.70119 0.002971 -0.000732 -0.001355 +P 11.71461 5.84666 2.91467 -0.001459 0.001459 -0.000264 +P 11.70929 2.925 5.85093 7.5e-5 0.00292 0.001001 +P 5.84666 11.71461 2.91467 0.001459 -0.001459 -0.000264 +P 2.925 11.70929 5.85093 0.00292 7.5e-5 0.001001 +P 5.85199 2.925 11.71034 -7.5e-5 0.00292 -0.001001 +P 2.925 5.85199 11.71034 0.00292 -7.5e-5 -0.001001 +P 5.84251 5.84251 2.90867 0.000516 0.000516 0.001722 +P 5.85541 2.93264 5.86008 0.000732 0.002971 0.001355 +P 2.93264 5.85541 5.86008 0.002971 0.000732 0.001355 +P 14.63737 14.63737 8.77971 -0.000551 -0.000551 0.0048 +P 14.65903 8.77211 14.65927 -0.00066 -4.2e-5 -0.000416 +P 8.77211 14.65903 14.65927 -4.2e-5 -0.00066 -0.000416 +P 14.65903 8.78917 2.90201 -0.00066 4.2e-5 0.000416 +P 14.63737 2.92391 8.78156 -0.000551 0.000551 -0.0048 +P 8.78917 14.65903 2.90201 4.2e-5 -0.00066 0.000416 +P 8.78917 2.90224 14.65927 4.2e-5 0.00066 -0.000416 +P 2.92391 14.63737 8.78156 0.000551 -0.000551 -0.0048 +P 2.90224 8.78917 14.65927 0.00066 4.2e-5 -0.000416 +P 8.77211 2.90224 2.90201 -4.2e-5 0.00066 0.000416 +P 2.90224 8.77211 2.90201 0.00066 -4.2e-5 0.000416 +P 2.92391 2.92391 8.77971 0.000551 0.000551 0.0048 +P -0.0 11.70666 8.78064 0.0 -0.000529 0.0 +P -0.0 8.78064 11.7074 0.0 0.0 -0.002087 +P 11.70666 -0.0 8.78064 -0.000529 0.0 0.0 +P 8.78064 -0.0 11.7074 0.0 0.0 -0.002087 +P 11.7102 8.78064 0.0 0.000719 0.0 0.0 +P 8.78064 11.7102 0.0 0.0 0.000719 0.0 +P -0.0 8.78064 5.85388 0.0 0.0 0.002087 +P -0.0 5.85462 8.78064 0.0 0.000529 0.0 +P 8.78064 -0.0 5.85388 0.0 0.0 0.002087 +P 5.85462 -0.0 8.78064 0.000529 0.0 0.0 +P 8.78064 5.85107 0.0 0.0 -0.000719 0.0 +P 5.85107 8.78064 0.0 -0.000719 0.0 0.0 +P 14.63731 14.63731 14.63255 0.000301 0.000301 -0.000472 +P 14.63556 14.63556 2.92967 0.000294 0.000294 0.001698 +P 14.63556 2.92571 14.63161 0.000294 -0.000294 -0.001698 +P 2.92571 14.63556 14.63161 -0.000294 0.000294 -0.001698 +P 14.63731 2.92397 2.92873 0.000301 -0.000301 0.000472 +P 2.92397 14.63731 2.92873 -0.000301 0.000301 0.000472 +P 2.92397 2.92397 14.63255 -0.000301 -0.000301 -0.000472 +P 2.92571 2.92571 2.92967 -0.000294 -0.000294 0.001698 +P 0.00204 14.63602 11.70555 -0.000314 -0.000652 -0.001051 +P 0.00235 11.7114 14.62978 0.000535 0.000863 -0.001519 +P 14.63602 0.00204 11.70555 -0.000652 -0.000314 -0.001051 +P 14.64396 11.71308 17.5585 7.2e-5 0.001573 -0.000476 +P 11.7114 0.00235 14.62978 0.000863 0.000535 -0.001519 +P 11.71308 14.64396 17.5585 0.001573 7.2e-5 -0.000476 +P 17.55923 14.63602 5.85572 0.000314 -0.000652 0.001051 +P 14.63602 17.55923 5.85572 -0.000652 0.000314 0.001051 +P 17.55892 5.84987 14.62978 -0.000535 -0.000863 -0.001519 +P 14.64396 5.84819 0.00278 7.2e-5 -0.001573 0.000476 +P 17.55892 11.7114 2.9315 -0.000535 0.000863 0.001519 +P 5.84987 17.55892 14.62978 -0.000863 -0.000535 -0.001519 +P 5.84819 14.64396 0.00278 -0.001573 7.2e-5 0.000476 +P 11.7114 17.55892 2.9315 0.000863 -0.000535 0.001519 +P 17.55923 2.92526 11.70555 0.000314 0.000652 -0.001051 +P 11.71308 2.91732 0.00278 0.001573 -7.2e-5 0.000476 +P 0.00235 5.84987 2.9315 0.000535 -0.000863 0.001519 +P 2.92526 17.55923 11.70555 0.000652 0.000314 -0.001051 +P 0.00204 2.92526 5.85572 -0.000314 0.000652 0.001051 +P 2.91732 11.71308 0.00278 -7.2e-5 0.001573 0.000476 +P 5.84987 0.00235 2.9315 -0.000863 0.000535 0.001519 +P 2.92526 0.00204 5.85572 0.000652 -0.000314 0.001051 +P 5.84819 2.91732 17.5585 -0.001573 -7.2e-5 -0.000476 +P 2.91732 5.84819 17.5585 -7.2e-5 -0.001573 -0.000476 +P -0.0 -0.0 8.78064 0.0 0.0 0.0 +P -0.0 8.78064 0.0 0.0 0.0 0.0 +P 8.78064 -0.0 0.0 0.0 0.0 0.0 +P -0.0 -0.0 14.63412 0.0 0.0 0.000172 +P -0.0 14.63537 0.0 0.0 0.00162 0.0 +P 14.63537 -0.0 0.0 0.00162 0.0 0.0 +P -0.0 -0.0 2.92715 0.0 0.0 -0.000172 +P -0.0 2.9259 0.0 0.0 -0.00162 0.0 +P 2.9259 -0.0 0.0 -0.00162 0.0 0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97489325 stress="-7.48232 0.0 -0.0 0.0 -7.48232 0.0 -0.0 0.0 -6.53558" pbc="T T T" +In 8.78064 8.78064 8.78064 -0.0 0.0 0.0 +In 10.29671 10.29671 10.42245 0.013898 0.013898 -0.01965 +In 10.29671 7.26456 7.13883 0.013898 -0.013898 0.01965 +In 7.26456 10.29671 7.13883 -0.013898 0.013898 0.01965 +In 7.26456 7.26456 10.42245 -0.013898 -0.013898 -0.01965 +In 13.15888 10.2419 7.32612 0.006215 -0.008098 0.006041 +In 13.15888 7.31938 10.23515 0.006215 0.008098 -0.006041 +In 10.2419 13.15888 7.32612 -0.008098 0.006215 0.006041 +In 10.2542 7.30708 13.1957 -0.008184 0.008184 0.014113 +In 7.31938 13.15888 10.23515 0.008098 0.006215 -0.006041 +In 7.30708 10.2542 13.1957 0.008184 -0.008184 0.014113 +In 10.2542 10.2542 4.36557 -0.008184 -0.008184 -0.014113 +In 10.2419 4.40239 10.23515 -0.008098 -0.006215 -0.006041 +In 4.40239 10.2419 10.23515 -0.006215 -0.008098 -0.006041 +In 7.30708 7.30708 4.36557 0.008184 0.008184 -0.014113 +In 7.31938 4.40239 7.32612 0.008098 -0.006215 0.006041 +In 4.40239 7.31938 7.32612 -0.006215 0.008098 0.006041 +In 13.17225 13.17225 10.24237 0.011756 0.011756 0.00519 +In 13.20943 10.25299 13.21457 0.006127 -0.013905 0.010391 +In 10.25299 13.20943 13.21457 -0.013905 0.006127 0.010391 +In 13.20943 7.30829 4.34671 0.006127 0.013905 -0.010391 +In 13.17225 4.38902 7.31891 0.011756 -0.011756 -0.00519 +In 7.30829 13.20943 4.34671 0.013905 0.006127 -0.010391 +In 4.38902 13.17225 7.31891 -0.011756 0.011756 -0.00519 +In 7.30829 4.35184 13.21457 0.013905 -0.006127 0.010391 +In 4.35184 7.30829 13.21457 -0.006127 0.013905 0.010391 +In 10.25299 4.35184 4.34671 -0.013905 -0.006127 -0.010391 +In 4.35184 10.25299 4.34671 -0.006127 -0.013905 -0.010391 +In 4.38902 4.38902 10.24237 -0.011756 -0.011756 0.00519 +In 16.09667 10.24386 10.24471 0.000624 -0.00027 0.004294 +In 10.24386 16.09667 10.24471 -0.00027 0.000624 0.004294 +In 10.24579 10.24579 16.10005 -0.001395 -0.001395 0.00401 +In 16.09667 7.31741 7.31657 0.000624 0.00027 -0.004294 +In 13.17158 13.17158 4.39265 0.002761 0.002761 -0.00383 +In 13.17158 4.3897 13.16862 0.002761 -0.002761 0.00383 +In 7.31741 16.09667 7.31657 0.00027 0.000624 -0.004294 +In 7.31548 7.31548 16.10005 0.001395 0.001395 0.00401 +In 4.3897 13.17158 13.16862 -0.002761 0.002761 0.00383 +In 10.24579 7.31548 1.46123 -0.001395 0.001395 -0.00401 +In 7.31548 10.24579 1.46123 0.001395 -0.001395 -0.00401 +In 10.24386 1.46461 7.31657 -0.00027 -0.000624 -0.004294 +In 7.31741 1.46461 10.24471 0.00027 -0.000624 0.004294 +In 1.46461 10.24386 7.31657 -0.000624 -0.00027 -0.004294 +In 1.46461 7.31741 10.24471 -0.000624 0.00027 0.004294 +In 4.3897 4.3897 4.39265 -0.002761 -0.002761 -0.00383 +In 16.09676 13.16965 7.31755 -0.000583 0.002597 0.002201 +In 13.16965 16.09676 7.31755 0.002597 -0.000583 0.002201 +In 16.09636 7.3145 13.1663 0.002834 0.003788 0.006431 +In 13.17836 7.3135 16.10789 0.006167 7.9e-5 0.002699 +In 7.3145 16.09636 13.1663 0.003788 0.002834 0.006431 +In 7.3135 13.17836 16.10789 7.9e-5 0.006167 0.002699 +In 16.09636 10.24677 4.39497 0.002834 -0.003788 -0.006431 +In 16.09676 4.39162 10.24373 -0.000583 -0.002597 -0.002201 +In 10.24677 16.09636 4.39497 -0.003788 0.002834 -0.006431 +In 10.24778 4.38292 16.10789 -7.9e-5 -0.006167 0.002699 +In 4.39162 16.09676 10.24373 -0.002597 -0.000583 -0.002201 +In 4.38292 10.24778 16.10789 -0.006167 -7.9e-5 0.002699 +In 13.17836 10.24778 1.45338 0.006167 -7.9e-5 -0.002699 +In 10.24778 13.17836 1.45338 -7.9e-5 0.006167 -0.002699 +In 13.16965 1.46452 10.24373 0.002597 0.000583 -0.002201 +In 10.24677 1.46492 13.1663 -0.003788 -0.002834 0.006431 +In 1.46452 13.16965 10.24373 0.000583 0.002597 -0.002201 +In 1.46492 10.24677 13.1663 -0.002834 -0.003788 0.006431 +In 7.3135 4.38292 1.45338 7.9e-5 -0.006167 -0.002699 +In 7.3145 1.46492 4.39497 0.003788 -0.002834 -0.006431 +In 4.38292 7.3135 1.45338 -0.006167 7.9e-5 -0.002699 +In 4.39162 1.46452 7.31755 -0.002597 0.000583 0.002201 +In 1.46492 7.3145 4.39497 -0.002834 0.003788 -0.006431 +In 1.46452 4.39162 7.31755 0.000583 -0.002597 0.002201 +In 16.10041 13.17571 13.16882 0.000263 -0.000345 0.005469 +In 13.17571 16.10041 13.16882 -0.000345 0.000263 0.005469 +In 13.17891 13.17891 16.10343 0.001051 0.001051 0.004581 +In 16.10041 4.38557 4.39245 0.000263 0.000345 -0.005469 +In 4.38557 16.10041 4.39245 0.000345 0.000263 -0.005469 +In 4.38236 4.38236 16.10343 -0.001051 -0.001051 0.004581 +In 13.17891 4.38236 1.45785 0.001051 -0.001051 -0.004581 +In 13.17571 1.46086 4.39245 -0.000345 -0.000263 -0.005469 +In 4.38236 13.17891 1.45785 -0.001051 0.001051 -0.004581 +In 1.46086 13.17571 4.39245 -0.000263 -0.000345 -0.005469 +In 4.38557 1.46086 13.16882 0.000345 -0.000263 0.005469 +In 1.46086 4.38557 13.16882 -0.000263 0.000345 0.005469 +In 16.09933 16.09933 10.24437 0.000309 0.000309 0.001324 +In 16.11192 10.25026 16.10352 0.001753 -0.007956 0.001124 +In 10.25026 16.11192 16.10352 -0.007956 0.001753 0.001124 +In 16.11192 7.31101 1.45776 0.001753 0.007956 -0.001124 +In 16.09933 1.46194 7.3169 0.000309 -0.000309 -0.001324 +In 7.31101 16.11192 1.45776 0.007956 0.001753 -0.001124 +In 1.46194 16.09933 7.3169 -0.000309 0.000309 -0.001324 +In 7.31101 1.44935 16.10352 0.007956 -0.001753 0.001124 +In 1.44935 7.31101 16.10352 -0.001753 0.007956 0.001124 +In 10.25026 1.44935 1.45776 -0.007956 -0.001753 -0.001124 +In 1.44935 10.25026 1.45776 -0.001753 -0.007956 -0.001124 +In 1.46194 1.46194 10.24437 -0.000309 -0.000309 0.001324 +In 16.09858 16.09858 4.39093 0.0013 0.0013 -0.001931 +In 16.09945 4.38669 16.09431 0.000966 -0.001846 0.000112 +In 16.09945 13.17458 1.46696 0.000966 0.001846 -0.000112 +In 4.38669 16.09945 16.09431 -0.001846 0.000966 0.000112 +In 13.17458 16.09945 1.46696 0.001846 0.000966 -0.000112 +In 16.09858 1.46269 13.17034 0.0013 -0.0013 0.001931 +In 13.17458 1.46183 16.09431 0.001846 -0.000966 0.000112 +In 1.46269 16.09858 13.17034 -0.0013 0.0013 0.001931 +In 1.46183 13.17458 16.09431 -0.000966 0.001846 0.000112 +In 4.38669 1.46183 1.46696 -0.001846 -0.000966 -0.000112 +In 1.46183 4.38669 1.46696 -0.000966 -0.001846 -0.000112 +In 1.46269 1.46269 4.39093 -0.0013 -0.0013 -0.001931 +In 16.09888 16.09888 16.09825 -0.000358 -0.000358 0.002359 +In 16.09888 1.4624 1.46302 -0.000358 0.000358 -0.002359 +In 1.4624 16.09888 1.46302 0.000358 -0.000358 -0.002359 +In 1.4624 1.4624 16.09825 0.000358 0.000358 0.002359 +P 11.69291 11.69291 8.8073 0.035245 0.035245 -0.023878 +P 11.75946 8.77105 11.77644 0.047673 -0.025052 0.037475 +P 8.77105 11.75946 11.77644 -0.025052 0.047673 0.037475 +P 11.75946 8.79022 5.78484 0.047673 0.025052 -0.037475 +P 11.69291 5.86837 8.75397 0.035245 -0.035245 0.023878 +P 8.79022 11.75946 5.78484 0.025052 0.047673 -0.037475 +P 8.79022 5.80182 11.77644 0.025052 -0.047673 0.037475 +P 5.86837 11.69291 8.75397 -0.035245 0.035245 0.023878 +P 5.80182 8.79022 11.77644 -0.047673 0.025052 0.037475 +P 8.77105 5.80182 5.78484 -0.025052 -0.047673 -0.037475 +P 5.80182 8.77105 5.78484 -0.047673 -0.025052 -0.037475 +P 5.86837 5.86837 8.8073 -0.035245 -0.035245 -0.023878 +P 14.63349 8.78064 8.78064 -0.012975 0.0 -0.0 +P 8.78064 14.63349 8.78064 -0.0 -0.012975 -0.0 +P 8.78064 8.78064 14.64023 -0.0 0.0 0.000792 +P 8.78064 8.78064 2.92105 -0.0 0.0 -0.000792 +P 8.78064 2.92779 8.78064 -0.0 0.012975 0.0 +P 2.92779 8.78064 8.78064 0.012975 0.0 -0.0 +P 14.63615 11.70909 11.71075 -0.004123 0.004339 -0.01073 +P 11.70909 14.63615 11.71075 0.004339 -0.004123 -0.01073 +P 11.71449 11.71449 14.6468 -0.000921 -0.000921 -0.003593 +P 14.62872 11.7057 5.85994 -0.008605 0.00167 0.006065 +P 11.7057 14.62872 5.85994 0.00167 -0.008605 0.006065 +P 14.62872 5.85557 11.70134 -0.008605 -0.00167 -0.006065 +P 11.7189 5.84237 14.65286 -0.004062 0.004062 -0.009258 +P 5.85557 14.62872 11.70134 -0.00167 -0.008605 -0.006065 +P 5.84237 11.7189 14.65286 0.004062 -0.004062 -0.009258 +P 14.63615 5.85219 5.85053 -0.004123 -0.004339 0.01073 +P 11.7189 11.7189 2.90841 -0.004062 -0.004062 0.009258 +P 11.7057 2.93256 11.70134 0.00167 0.008605 -0.006065 +P 5.85219 14.63615 5.85053 -0.004339 -0.004123 0.01073 +P 5.84678 5.84678 14.6468 0.000921 0.000921 -0.003593 +P 2.93256 11.7057 11.70134 0.008605 0.00167 -0.006065 +P 11.71449 5.84678 2.91447 -0.000921 0.000921 0.003593 +P 11.70909 2.92512 5.85053 0.004339 0.004123 0.01073 +P 5.84678 11.71449 2.91447 0.000921 -0.000921 0.003593 +P 2.92512 11.70909 5.85053 0.004123 0.004339 0.01073 +P 5.85219 2.92512 11.71075 -0.004339 0.004123 -0.01073 +P 2.92512 5.85219 11.71075 0.004123 -0.004339 -0.01073 +P 5.84237 5.84237 2.90841 0.004062 0.004062 0.009258 +P 5.85557 2.93256 5.85994 -0.00167 0.008605 0.006065 +P 2.93256 5.85557 5.85994 0.008605 -0.00167 0.006065 +P 14.63721 14.63721 8.78025 0.002229 0.002229 0.000129 +P 14.65899 8.77186 14.65937 -0.00048 0.005057 -0.003019 +P 8.77186 14.65899 14.65937 0.005057 -0.00048 -0.003019 +P 14.65899 8.78942 2.9019 -0.00048 -0.005057 0.003019 +P 14.63721 2.92407 8.78103 0.002229 -0.002229 -0.000129 +P 8.78942 14.65899 2.9019 -0.005057 -0.00048 0.003019 +P 8.78942 2.90229 14.65937 -0.005057 0.00048 -0.003019 +P 2.92407 14.63721 8.78103 -0.002229 0.002229 -0.000129 +P 2.90229 8.78942 14.65937 0.00048 -0.005057 -0.003019 +P 8.77186 2.90229 2.9019 0.005057 0.00048 0.003019 +P 2.90229 8.77186 2.9019 0.00048 0.005057 0.003019 +P 2.92407 2.92407 8.78025 -0.002229 -0.002229 0.000129 +P -0.0 11.70646 8.78064 -0.0 0.002845 -0.0 +P -0.0 8.78064 11.70746 -0.0 0.0 -0.006135 +P 11.70646 -0.0 8.78064 0.002845 0.0 0.0 +P 8.78064 -0.0 11.70746 -0.0 0.0 -0.006135 +P 11.71043 8.78064 0.0 -0.003097 0.0 0.0 +P 8.78064 11.71043 0.0 -0.0 -0.003097 -0.0 +P -0.0 8.78064 5.85381 -0.0 0.0 0.006135 +P -0.0 5.85482 8.78064 -0.0 -0.002845 -0.0 +P 8.78064 -0.0 5.85381 -0.0 0.0 0.006135 +P 5.85482 -0.0 8.78064 -0.002845 0.0 0.0 +P 8.78064 5.85084 0.0 -0.0 0.003097 0.0 +P 5.85084 8.78064 0.0 0.003097 0.0 0.0 +P 14.63726 14.63726 14.63282 0.001643 0.001643 -0.006678 +P 14.63563 14.63563 2.92976 -0.000566 -0.000566 0.001971 +P 14.63563 2.92565 14.63151 -0.000566 0.000566 -0.001971 +P 2.92565 14.63563 14.63151 0.000566 -0.000566 -0.001971 +P 14.63726 2.92401 2.92846 0.001643 -0.001643 0.006678 +P 2.92401 14.63726 2.92846 -0.001643 0.001643 0.006678 +P 2.92401 2.92401 14.63282 -0.001643 -0.001643 -0.006678 +P 2.92565 2.92565 2.92976 0.000566 0.000566 0.001971 +P 0.00207 14.63585 11.70571 -0.001316 0.001942 -0.005732 +P 0.00235 11.71131 14.63001 0.001337 0.004025 -0.008272 +P 14.63585 0.00207 11.70571 0.001942 -0.001316 -0.005732 +P 14.6443 11.7131 17.55843 -0.006867 0.003296 0.000327 +P 11.71131 0.00235 14.63001 0.004025 0.001337 -0.008272 +P 11.7131 14.6443 17.55843 0.003296 -0.006867 0.000327 +P 17.5592 14.63585 5.85556 0.001316 0.001942 0.005732 +P 14.63585 17.5592 5.85556 0.001942 0.001316 0.005732 +P 17.55893 5.84997 14.63001 -0.001337 -0.004025 -0.008272 +P 14.6443 5.84817 0.00285 -0.006867 -0.003296 -0.000327 +P 17.55893 11.71131 2.93127 -0.001337 0.004025 0.008272 +P 5.84997 17.55893 14.63001 -0.004025 -0.001337 -0.008272 +P 5.84817 14.6443 0.00285 -0.003296 -0.006867 -0.000327 +P 11.71131 17.55893 2.93127 0.004025 -0.001337 0.008272 +P 17.5592 2.92542 11.70571 0.001316 -0.001942 -0.005732 +P 11.7131 2.91698 0.00285 0.003296 0.006867 -0.000327 +P 0.00235 5.84997 2.93127 0.001337 -0.004025 0.008272 +P 2.92542 17.5592 11.70571 -0.001942 0.001316 -0.005732 +P 0.00207 2.92542 5.85556 -0.001316 -0.001942 0.005732 +P 2.91698 11.7131 0.00285 0.006867 0.003296 -0.000327 +P 5.84997 0.00235 2.93127 -0.004025 0.001337 0.008272 +P 2.92542 0.00207 5.85556 -0.001942 -0.001316 0.005732 +P 5.84817 2.91698 17.55843 -0.003296 0.006867 0.000327 +P 2.91698 5.84817 17.55843 0.006867 -0.003296 0.000327 +P -0.0 -0.0 8.78064 -0.0 0.0 0.0 +P -0.0 8.78064 0.0 -0.0 0.0 0.0 +P 8.78064 -0.0 0.0 -0.0 0.0 0.0 +P -0.0 -0.0 14.63442 -0.0 0.0 -0.005791 +P -0.0 14.63543 0.0 -0.0 0.002481 0.0 +P 14.63543 -0.0 0.0 0.002481 0.0 -0.0 +P -0.0 -0.0 2.92686 -0.0 0.0 0.005791 +P -0.0 2.92584 0.0 -0.0 -0.002481 -0.0 +P 2.92584 -0.0 0.0 -0.002481 0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97729144 stress="-7.48105 0.0 -0.0 0.0 -7.48105 0.0 -0.0 0.0 -6.54069" pbc="T T T" +In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +In 10.29921 10.29921 10.42264 0.004286 0.004286 -0.009002 +In 10.29921 7.26207 7.13863 0.004286 -0.004286 0.009002 +In 7.26207 10.29921 7.13863 -0.004286 0.004286 0.009002 +In 7.26207 7.26207 10.42264 -0.004286 -0.004286 -0.009002 +In 13.15921 10.24147 7.3265 0.007622 -0.00214 0.001271 +In 13.15921 7.3198 10.23478 0.007622 0.00214 -0.001271 +In 10.24147 13.15921 7.3265 -0.00214 0.007622 0.001271 +In 10.25368 7.30759 13.19652 -0.00368 0.00368 0.008846 +In 7.3198 13.15921 10.23478 0.00214 0.007622 -0.001271 +In 7.30759 10.25368 13.19652 0.00368 -0.00368 0.008846 +In 10.25368 10.25368 4.36475 -0.00368 -0.00368 -0.008846 +In 10.24147 4.40207 10.23478 -0.00214 -0.007622 -0.001271 +In 4.40207 10.24147 10.23478 -0.007622 -0.00214 -0.001271 +In 7.30759 7.30759 4.36475 0.00368 0.00368 -0.008846 +In 7.3198 4.40207 7.3265 0.00214 -0.007622 0.001271 +In 4.40207 7.3198 7.3265 -0.007622 0.00214 0.001271 +In 13.17294 13.17294 10.24257 0.012736 0.012736 0.00357 +In 13.20981 10.25223 13.21517 0.009548 0.001419 0.008357 +In 10.25223 13.20981 13.21517 0.001419 0.009548 0.008357 +In 13.20981 7.30905 4.3461 0.009548 -0.001419 -0.008357 +In 13.17294 4.38834 7.3187 0.012736 -0.012736 -0.00357 +In 7.30905 13.20981 4.3461 -0.001419 0.009548 -0.008357 +In 4.38834 13.17294 7.3187 -0.012736 0.012736 -0.00357 +In 7.30905 4.35147 13.21517 -0.001419 -0.009548 0.008357 +In 4.35147 7.30905 13.21517 -0.009548 -0.001419 0.008357 +In 10.25223 4.35147 4.3461 0.001419 -0.009548 -0.008357 +In 4.35147 10.25223 4.3461 -0.009548 0.001419 -0.008357 +In 4.38834 4.38834 10.24257 -0.012736 -0.012736 0.00357 +In 16.09669 10.24386 10.24495 -0.001143 0.000989 -0.000262 +In 10.24386 16.09669 10.24495 0.000989 -0.001143 -0.000262 +In 10.24573 10.24573 16.1003 0.000752 0.000752 0.001474 +In 16.09669 7.31742 7.31633 -0.001143 -0.000989 0.000262 +In 13.17174 13.17174 4.39243 -1.7e-5 -1.7e-5 -0.000288 +In 13.17174 4.38953 13.16884 -1.7e-5 1.7e-5 0.000288 +In 7.31742 16.09669 7.31633 -0.000989 -0.001143 0.000262 +In 7.31554 7.31554 16.1003 -0.000752 -0.000752 0.001474 +In 4.38953 13.17174 13.16884 1.7e-5 -1.7e-5 0.000288 +In 10.24573 7.31554 1.46098 0.000752 -0.000752 -0.001474 +In 7.31554 10.24573 1.46098 -0.000752 0.000752 -0.001474 +In 10.24386 1.46459 7.31633 0.000989 0.001143 0.000262 +In 7.31742 1.46459 10.24495 -0.000989 0.001143 -0.000262 +In 1.46459 10.24386 7.31633 0.001143 0.000989 0.000262 +In 1.46459 7.31742 10.24495 0.001143 -0.000989 -0.000262 +In 4.38953 4.38953 4.39243 1.7e-5 1.7e-5 -0.000288 +In 16.0967 13.16983 7.31769 -0.001418 0.000389 -0.000101 +In 13.16983 16.0967 7.31769 0.000389 -0.001418 -0.000101 +In 16.09652 7.31472 13.16665 -0.001355 -0.000355 -0.001529 +In 13.17871 7.31352 16.10805 0.000418 -0.001581 -0.001149 +In 7.31472 16.09652 13.16665 -0.000355 -0.001355 -0.001529 +In 7.31352 13.17871 16.10805 -0.001581 0.000418 -0.001149 +In 16.09652 10.24655 4.39462 -0.001355 0.000355 0.001529 +In 16.0967 4.39144 10.24358 -0.001418 -0.000389 0.000101 +In 10.24655 16.09652 4.39462 0.000355 -0.001355 0.001529 +In 10.24776 4.38256 16.10805 0.001581 -0.000418 -0.001149 +In 4.39144 16.0967 10.24358 -0.000389 -0.001418 0.000101 +In 4.38256 10.24776 16.10805 -0.000418 0.001581 -0.001149 +In 13.17871 10.24776 1.45322 0.000418 0.001581 0.001149 +In 10.24776 13.17871 1.45322 0.001581 0.000418 0.001149 +In 13.16983 1.46457 10.24358 0.000389 0.001418 0.000101 +In 10.24655 1.46476 13.16665 0.000355 0.001355 -0.001529 +In 1.46457 13.16983 10.24358 0.001418 0.000389 0.000101 +In 1.46476 10.24655 13.16665 0.001355 0.000355 -0.001529 +In 7.31352 4.38256 1.45322 -0.001581 -0.000418 0.001149 +In 7.31472 1.46476 4.39462 -0.000355 0.001355 0.001529 +In 4.38256 7.31352 1.45322 -0.000418 -0.001581 0.001149 +In 4.39144 1.46457 7.31769 -0.000389 0.001418 -0.000101 +In 1.46476 7.31472 4.39462 0.001355 -0.000355 0.001529 +In 1.46457 4.39144 7.31769 0.001418 -0.000389 -0.000101 +In 16.10041 13.17568 13.1691 -0.000425 1.1e-5 -0.002426 +In 13.17568 16.10041 13.1691 1.1e-5 -0.000425 -0.002426 +In 13.17898 13.17898 16.10364 0.000196 0.000196 -0.001555 +In 16.10041 4.38559 4.39217 -0.000425 -1.1e-5 0.002426 +In 4.38559 16.10041 4.39217 -1.1e-5 -0.000425 0.002426 +In 4.38229 4.38229 16.10364 -0.000196 -0.000196 -0.001555 +In 13.17898 4.38229 1.45763 0.000196 -0.000196 0.001555 +In 13.17568 1.46087 4.39217 1.1e-5 0.000425 0.002426 +In 4.38229 13.17898 1.45763 -0.000196 0.000196 0.001555 +In 1.46087 13.17568 4.39217 0.000425 1.1e-5 0.002426 +In 4.38559 1.46087 13.1691 -1.1e-5 0.000425 -0.002426 +In 1.46087 4.38559 13.1691 0.000425 -1.1e-5 -0.002426 +In 16.09937 16.09937 10.24437 0.001 0.001 -0.000462 +In 16.11201 10.24984 16.10356 0.000925 -0.000896 -0.000112 +In 10.24984 16.11201 16.10356 -0.000896 0.000925 -0.000112 +In 16.11201 7.31144 1.45771 0.000925 0.000896 0.000112 +In 16.09937 1.46191 7.31691 0.001 -0.001 0.000462 +In 7.31144 16.11201 1.45771 0.000896 0.000925 0.000112 +In 1.46191 16.09937 7.31691 -0.001 0.001 0.000462 +In 7.31144 1.44926 16.10356 0.000896 -0.000925 -0.000112 +In 1.44926 7.31144 16.10356 -0.000925 0.000896 -0.000112 +In 10.24984 1.44926 1.45771 -0.000896 -0.000925 0.000112 +In 1.44926 10.24984 1.45771 -0.000925 -0.000896 0.000112 +In 1.46191 1.46191 10.24437 -0.001 -0.001 -0.000462 +In 16.09866 16.09866 4.39083 0.000239 0.000239 0.002406 +In 16.09951 4.38657 16.09432 5.0e-5 -0.000874 -0.000548 +In 16.09951 13.1747 1.46695 5.0e-5 0.000874 0.000548 +In 4.38657 16.09951 16.09432 -0.000874 5.0e-5 -0.000548 +In 13.1747 16.09951 1.46695 0.000874 5.0e-5 0.000548 +In 16.09866 1.46261 13.17044 0.000239 -0.000239 -0.002406 +In 13.1747 1.46177 16.09432 0.000874 -5.0e-5 -0.000548 +In 1.46261 16.09866 13.17044 -0.000239 0.000239 -0.002406 +In 1.46177 13.1747 16.09432 -5.0e-5 0.000874 -0.000548 +In 4.38657 1.46177 1.46695 -0.000874 -5.0e-5 0.000548 +In 1.46177 4.38657 1.46695 -5.0e-5 -0.000874 0.000548 +In 1.46261 1.46261 4.39083 -0.000239 -0.000239 0.002406 +In 16.09887 16.09887 16.09837 0.000195 0.000195 -0.000931 +In 16.09887 1.46241 1.4629 0.000195 -0.000195 0.000931 +In 1.46241 16.09887 1.4629 -0.000195 0.000195 0.000931 +In 1.46241 1.46241 16.09837 -0.000195 -0.000195 -0.000931 +P 11.6951 11.6951 8.80598 0.025146 0.025146 -0.015911 +P 11.76227 8.76952 11.77873 0.018355 -0.010558 0.01609 +P 8.76952 11.76227 11.77873 -0.010558 0.018355 0.01609 +P 11.76227 8.79176 5.78255 0.018355 0.010558 -0.01609 +P 11.6951 5.86617 8.7553 0.025146 -0.025146 0.015911 +P 8.79176 11.76227 5.78255 0.010558 0.018355 -0.01609 +P 8.79176 5.79901 11.77873 0.010558 -0.018355 0.01609 +P 5.86617 11.6951 8.7553 -0.025146 0.025146 0.015911 +P 5.79901 8.79176 11.77873 -0.018355 0.010558 0.01609 +P 8.76952 5.79901 5.78255 -0.010558 -0.018355 -0.01609 +P 5.79901 8.76952 5.78255 -0.018355 -0.010558 -0.01609 +P 5.86617 5.86617 8.80598 -0.025146 -0.025146 -0.015911 +P 14.63272 8.78064 8.78064 -0.001375 -0.0 -0.0 +P 8.78064 14.63272 8.78064 -0.0 -0.001375 -0.0 +P 8.78064 8.78064 14.64028 -0.0 -0.0 0.006119 +P 8.78064 8.78064 2.921 -0.0 -0.0 -0.006119 +P 8.78064 2.92855 8.78064 -0.0 0.001375 -0.0 +P 2.92855 8.78064 8.78064 0.001375 -0.0 -0.0 +P 14.63589 11.70933 11.71014 -0.002488 0.000383 -0.000807 +P 11.70933 14.63589 11.71014 0.000383 -0.002488 -0.000807 +P 11.71442 11.71442 14.64661 -0.000473 -0.000473 -0.001893 +P 14.6282 11.70579 5.86029 -0.000426 6.9e-5 0.001901 +P 11.70579 14.6282 5.86029 6.9e-5 -0.000426 0.001901 +P 14.6282 5.85549 11.70099 -0.000426 -6.9e-5 -0.001901 +P 11.71867 5.8426 14.65233 -0.001545 0.001545 0.000127 +P 5.85549 14.6282 11.70099 -6.9e-5 -0.000426 -0.001901 +P 5.8426 11.71867 14.65233 0.001545 -0.001545 0.000127 +P 14.63589 5.85194 5.85113 -0.002488 -0.000383 0.000807 +P 11.71867 11.71867 2.90895 -0.001545 -0.001545 -0.000127 +P 11.70579 2.93307 11.70099 6.9e-5 0.000426 -0.001901 +P 5.85194 14.63589 5.85113 -0.000383 -0.002488 0.000807 +P 5.84685 5.84685 14.64661 0.000473 0.000473 -0.001893 +P 2.93307 11.70579 11.70099 0.000426 6.9e-5 -0.001901 +P 11.71442 5.84685 2.91467 -0.000473 0.000473 0.001893 +P 11.70933 2.92539 5.85113 0.000383 0.002488 0.000807 +P 5.84685 11.71442 2.91467 0.000473 -0.000473 0.001893 +P 2.92539 11.70933 5.85113 0.002488 0.000383 0.000807 +P 5.85194 2.92539 11.71014 -0.000383 0.002488 -0.000807 +P 2.92539 5.85194 11.71014 0.002488 -0.000383 -0.000807 +P 5.8426 5.8426 2.90895 0.001545 0.001545 -0.000127 +P 5.85549 2.93307 5.86029 -6.9e-5 0.000426 0.001901 +P 2.93307 5.85549 5.86029 0.000426 -6.9e-5 0.001901 +P 14.63732 14.63732 8.78032 0.004616 0.004616 -0.000104 +P 14.65895 8.77214 14.6592 0.004717 0.000497 0.003965 +P 8.77214 14.65895 14.6592 0.000497 0.004717 0.003965 +P 14.65895 8.78914 2.90207 0.004717 -0.000497 -0.003965 +P 14.63732 2.92395 8.78096 0.004616 -0.004616 0.000104 +P 8.78914 14.65895 2.90207 -0.000497 0.004717 -0.003965 +P 8.78914 2.90232 14.6592 -0.000497 -0.004717 0.003965 +P 2.92395 14.63732 8.78096 -0.004616 0.004616 0.000104 +P 2.90232 8.78914 14.6592 -0.004717 -0.000497 0.003965 +P 8.77214 2.90232 2.90207 0.000497 -0.004717 -0.003965 +P 2.90232 8.77214 2.90207 -0.004717 0.000497 -0.003965 +P 2.92395 2.92395 8.78032 -0.004616 -0.004616 -0.000104 +P -0.0 11.70661 8.78064 -0.0 9.0e-6 -0.0 +P -0.0 8.78064 11.7071 -0.0 -0.0 -0.00138 +P 11.70661 -0.0 8.78064 9.0e-6 -0.0 -0.0 +P 8.78064 -0.0 11.7071 -0.0 -0.0 -0.00138 +P 11.71027 8.78064 0.0 0.000127 -0.0 -0.0 +P 8.78064 11.71027 0.0 -0.0 0.000127 -0.0 +P -0.0 8.78064 5.85418 -0.0 -0.0 0.00138 +P -0.0 5.85466 8.78064 -0.0 -9.0e-6 -0.0 +P 8.78064 -0.0 5.85418 -0.0 -0.0 0.00138 +P 5.85466 -0.0 8.78064 -9.0e-6 -0.0 -0.0 +P 8.78064 5.851 0.0 -0.0 -0.000127 -0.0 +P 5.851 8.78064 0.0 -0.000127 -0.0 -0.0 +P 14.63736 14.63736 14.63244 0.000631 0.000631 -0.000674 +P 14.6356 14.6356 2.92989 0.000983 0.000983 -0.000294 +P 14.6356 2.92568 14.63138 0.000983 -0.000983 0.000294 +P 2.92568 14.6356 14.63138 -0.000983 0.000983 0.000294 +P 14.63736 2.92392 2.92883 0.000631 -0.000631 0.000674 +P 2.92392 14.63736 2.92883 -0.000631 0.000631 0.000674 +P 2.92392 2.92392 14.63244 -0.000631 -0.000631 -0.000674 +P 2.92568 2.92568 2.92989 -0.000983 -0.000983 -0.000294 +P 0.00199 14.63595 11.70538 -0.000842 0.000744 -0.001501 +P 0.00243 11.71154 14.62953 -0.000111 0.000534 -0.00085 +P 14.63595 0.00199 11.70538 0.000744 -0.000842 -0.001501 +P 14.64392 11.71331 17.55844 0.000357 0.000701 -0.000673 +P 11.71154 0.00243 14.62953 0.000534 -0.000111 -0.00085 +P 11.71331 14.64392 17.55844 0.000701 0.000357 -0.000673 +P 17.55928 14.63595 5.85589 0.000842 0.000744 0.001501 +P 14.63595 17.55928 5.85589 0.000744 0.000842 0.001501 +P 17.55885 5.84973 14.62953 0.000111 -0.000534 -0.00085 +P 14.64392 5.84797 0.00284 0.000357 -0.000701 0.000673 +P 17.55885 11.71154 2.93175 0.000111 0.000534 0.00085 +P 5.84973 17.55885 14.62953 -0.000534 0.000111 -0.00085 +P 5.84797 14.64392 0.00284 -0.000701 0.000357 0.000673 +P 11.71154 17.55885 2.93175 0.000534 0.000111 0.00085 +P 17.55928 2.92532 11.70538 0.000842 -0.000744 -0.001501 +P 11.71331 2.91736 0.00284 0.000701 -0.000357 0.000673 +P 0.00243 5.84973 2.93175 -0.000111 -0.000534 0.00085 +P 2.92532 17.55928 11.70538 -0.000744 0.000842 -0.001501 +P 0.00199 2.92532 5.85589 -0.000842 -0.000744 0.001501 +P 2.91736 11.71331 0.00284 -0.000357 0.000701 0.000673 +P 5.84973 0.00243 2.93175 -0.000534 -0.000111 0.00085 +P 2.92532 0.00199 5.85589 -0.000744 -0.000842 0.001501 +P 5.84797 2.91736 17.55844 -0.000701 -0.000357 -0.000673 +P 2.91736 5.84797 17.55844 -0.000357 -0.000701 -0.000673 +P -0.0 -0.0 8.78064 -0.0 -0.0 -0.0 +P -0.0 8.78064 0.0 -0.0 -0.0 -0.0 +P 8.78064 -0.0 0.0 -0.0 -0.0 -0.0 +P -0.0 -0.0 14.6341 -0.0 -0.0 -0.000424 +P -0.0 14.63559 0.0 -0.0 0.000924 -0.0 +P 14.63559 -0.0 0.0 0.000924 -0.0 -0.0 +P -0.0 -0.0 2.92717 -0.0 -0.0 0.000424 +P -0.0 2.92568 0.0 -0.0 -0.000924 -0.0 +P 2.92568 -0.0 0.0 -0.000924 -0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.977676 stress="-7.48085 0.0 0.0 0.0 -7.48085 0.0 0.0 0.0 -6.54556" pbc="T T T" +In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +In 10.30101 10.30101 10.42278 -0.001453 -0.001453 -0.001262 +In 10.30101 7.26027 7.13849 -0.001453 0.001453 0.001262 +In 7.26027 10.30101 7.13849 0.001453 -0.001453 0.001262 +In 7.26027 7.26027 10.42278 0.001453 0.001453 -0.001262 +In 13.15944 10.24117 7.32677 0.008681 0.002037 -0.001806 +In 13.15944 7.32011 10.23451 0.008681 -0.002037 0.001806 +In 10.24117 13.15944 7.32677 0.002037 0.008681 -0.001806 +In 10.25331 7.30796 13.19712 -0.000885 0.000885 0.004977 +In 7.32011 13.15944 10.23451 -0.002037 0.008681 0.001806 +In 7.30796 10.25331 13.19712 0.000885 -0.000885 0.004977 +In 10.25331 10.25331 4.36416 -0.000885 -0.000885 -0.004977 +In 10.24117 4.40183 10.23451 0.002037 -0.008681 0.001806 +In 4.40183 10.24117 10.23451 -0.008681 0.002037 0.001806 +In 7.30796 7.30796 4.36416 0.000885 0.000885 -0.004977 +In 7.32011 4.40183 7.32677 -0.002037 -0.008681 -0.001806 +In 4.40183 7.32011 7.32677 -0.008681 -0.002037 -0.001806 +In 13.17343 13.17343 10.24272 0.014036 0.014036 0.002761 +In 13.21008 10.25168 13.2156 0.01223 0.012294 0.007309 +In 10.25168 13.21008 13.2156 0.012294 0.01223 0.007309 +In 13.21008 7.3096 4.34567 0.01223 -0.012294 -0.007309 +In 13.17343 4.38784 7.31856 0.014036 -0.014036 -0.002761 +In 7.3096 13.21008 4.34567 -0.012294 0.01223 -0.007309 +In 4.38784 13.17343 7.31856 -0.014036 0.014036 -0.002761 +In 7.3096 4.35119 13.2156 -0.012294 -0.01223 0.007309 +In 4.35119 7.3096 13.2156 -0.01223 -0.012294 0.007309 +In 10.25168 4.35119 4.34567 0.012294 -0.01223 -0.007309 +In 4.35119 10.25168 4.34567 -0.01223 0.012294 -0.007309 +In 4.38784 4.38784 10.24272 -0.014036 -0.014036 0.002761 +In 16.0967 10.24386 10.24512 -0.002362 0.001845 -0.003315 +In 10.24386 16.0967 10.24512 0.001845 -0.002362 -0.003315 +In 10.24569 10.24569 16.10048 0.002256 0.002256 -2.6e-5 +In 16.0967 7.31742 7.31616 -0.002362 -0.001845 0.003315 +In 13.17186 13.17186 4.39227 -0.002071 -0.002071 0.002358 +In 13.17186 4.38941 13.169 -0.002071 0.002071 -0.002358 +In 7.31742 16.0967 7.31616 -0.001845 -0.002362 0.003315 +In 7.31559 7.31559 16.10048 -0.002256 -0.002256 -2.6e-5 +In 4.38941 13.17186 13.169 0.002071 -0.002071 -0.002358 +In 10.24569 7.31559 1.4608 0.002256 -0.002256 2.6e-5 +In 7.31559 10.24569 1.4608 -0.002256 0.002256 2.6e-5 +In 10.24386 1.46457 7.31616 0.001845 0.002362 0.003315 +In 7.31742 1.46457 10.24512 -0.001845 0.002362 -0.003315 +In 1.46457 10.24386 7.31616 0.002362 0.001845 0.003315 +In 1.46457 7.31742 10.24512 0.002362 -0.001845 -0.003315 +In 4.38941 4.38941 4.39227 0.002071 0.002071 0.002358 +In 16.09667 13.16996 7.3178 -0.002097 -0.001052 -0.001652 +In 13.16996 16.09667 7.3178 -0.001052 -0.002097 -0.001652 +In 16.09663 7.31488 13.16691 -0.004209 -0.003182 -0.006961 +In 13.17897 7.31353 16.10817 -0.00331 -0.002751 -0.003691 +In 7.31488 16.09663 13.16691 -0.003182 -0.004209 -0.006961 +In 7.31353 13.17897 16.10817 -0.002751 -0.00331 -0.003691 +In 16.09663 10.24639 4.39437 -0.004209 0.003182 0.006961 +In 16.09667 4.39131 10.24348 -0.002097 0.001052 0.001652 +In 10.24639 16.09663 4.39437 0.003182 -0.004209 0.006961 +In 10.24774 4.3823 16.10817 0.002751 0.00331 -0.003691 +In 4.39131 16.09667 10.24348 0.001052 -0.002097 0.001652 +In 4.3823 10.24774 16.10817 0.00331 0.002751 -0.003691 +In 13.17897 10.24774 1.45311 -0.00331 0.002751 0.003691 +In 10.24774 13.17897 1.45311 0.002751 -0.00331 0.003691 +In 13.16996 1.46461 10.24348 -0.001052 0.002097 0.001652 +In 10.24639 1.46464 13.16691 0.003182 0.004209 -0.006961 +In 1.46461 13.16996 10.24348 0.002097 -0.001052 0.001652 +In 1.46464 10.24639 13.16691 0.004209 0.003182 -0.006961 +In 7.31353 4.3823 1.45311 -0.002751 0.00331 0.003691 +In 7.31488 1.46464 4.39437 -0.003182 0.004209 0.006961 +In 4.3823 7.31353 1.45311 0.00331 -0.002751 0.003691 +In 4.39131 1.46461 7.3178 0.001052 0.002097 -0.001652 +In 1.46464 7.31488 4.39437 0.004209 -0.003182 0.006961 +In 1.46461 4.39131 7.3178 0.002097 0.001052 -0.001652 +In 16.1004 13.17567 13.16931 -0.000949 0.000196 -0.007883 +In 13.17567 16.1004 13.16931 0.000196 -0.000949 -0.007883 +In 13.17903 13.17903 16.1038 -0.000336 -0.000336 -0.005955 +In 16.1004 4.3856 4.39197 -0.000949 -0.000196 0.007883 +In 4.3856 16.1004 4.39197 -0.000196 -0.000949 0.007883 +In 4.38224 4.38224 16.1038 0.000336 0.000336 -0.005955 +In 13.17903 4.38224 1.45747 -0.000336 0.000336 0.005955 +In 13.17567 1.46087 4.39197 0.000196 0.000949 0.007883 +In 4.38224 13.17903 1.45747 0.000336 -0.000336 0.005955 +In 1.46087 13.17567 4.39197 0.000949 0.000196 0.007883 +In 4.3856 1.46087 13.16931 -0.000196 0.000949 -0.007883 +In 1.46087 4.3856 13.16931 0.000949 -0.000196 -0.007883 +In 16.09939 16.09939 10.24437 0.001381 0.001381 -0.001681 +In 16.11208 10.24953 16.1036 0.000394 0.003962 -0.000998 +In 10.24953 16.11208 16.1036 0.003962 0.000394 -0.000998 +In 16.11208 7.31175 1.45768 0.000394 -0.003962 0.000998 +In 16.09939 1.46189 7.31691 0.001381 -0.001381 0.001681 +In 7.31175 16.11208 1.45768 -0.003962 0.000394 0.000998 +In 1.46189 16.09939 7.31691 -0.001381 0.001381 0.001681 +In 7.31175 1.4492 16.1036 -0.003962 -0.000394 -0.000998 +In 1.4492 7.31175 16.1036 -0.000394 -0.003962 -0.000998 +In 10.24953 1.4492 1.45768 0.003962 -0.000394 0.000998 +In 1.4492 10.24953 1.45768 -0.000394 0.003962 0.000998 +In 1.46189 1.46189 10.24437 -0.001381 -0.001381 -0.001681 +In 16.09872 16.09872 4.39077 -0.000473 -0.000473 0.005375 +In 16.09956 4.38649 16.09433 -0.000663 -0.000153 -0.001063 +In 16.09956 13.17479 1.46695 -0.000663 0.000153 0.001063 +In 4.38649 16.09956 16.09433 -0.000153 -0.000663 -0.001063 +In 13.17479 16.09956 1.46695 0.000153 -0.000663 0.001063 +In 16.09872 1.46255 13.17051 -0.000473 0.000473 -0.005375 +In 13.17479 1.46172 16.09433 0.000153 0.000663 -0.001063 +In 1.46255 16.09872 13.17051 0.000473 -0.000473 -0.005375 +In 1.46172 13.17479 16.09433 0.000663 0.000153 -0.001063 +In 4.38649 1.46172 1.46695 -0.000153 0.000663 0.001063 +In 1.46172 4.38649 1.46695 0.000663 -0.000153 0.001063 +In 1.46255 1.46255 4.39077 0.000473 0.000473 0.005375 +In 16.09886 16.09886 16.09846 0.000564 0.000564 -0.003384 +In 16.09886 1.46242 1.46282 0.000564 -0.000564 0.003384 +In 1.46242 16.09886 1.46282 -0.000564 0.000564 0.003384 +In 1.46242 1.46242 16.09846 -0.000564 -0.000564 -0.003384 +P 11.69669 11.69669 8.80502 0.017872 0.017872 -0.010279 +P 11.7643 8.7684 11.78038 -0.002708 -0.000324 0.000719 +P 8.7684 11.7643 11.78038 -0.000324 -0.002708 0.000719 +P 11.7643 8.79287 5.78089 -0.002708 0.000324 -0.000719 +P 11.69669 5.86459 8.75626 0.017872 -0.017872 0.010279 +P 8.79287 11.7643 5.78089 0.000324 -0.002708 -0.000719 +P 8.79287 5.79697 11.78038 0.000324 0.002708 0.000719 +P 5.86459 11.69669 8.75626 -0.017872 0.017872 0.010279 +P 5.79697 8.79287 11.78038 0.002708 0.000324 0.000719 +P 8.7684 5.79697 5.78089 -0.000324 0.002708 -0.000719 +P 5.79697 8.7684 5.78089 0.002708 -0.000324 -0.000719 +P 5.86459 5.86459 8.80502 -0.017872 -0.017872 -0.010279 +P 14.63217 8.78064 8.78064 0.007013 -0.0 -0.0 +P 8.78064 14.63217 8.78064 -0.0 0.007013 -0.0 +P 8.78064 8.78064 14.64032 -0.0 -0.0 0.009985 +P 8.78064 8.78064 2.92096 -0.0 -0.0 -0.009985 +P 8.78064 2.9291 8.78064 -0.0 -0.007013 0.0 +P 2.9291 8.78064 8.78064 -0.007013 -0.0 0.0 +P 14.63569 11.70951 11.7097 -0.001293 -0.002468 0.00635 +P 11.70951 14.63569 11.7097 -0.002468 -0.001293 0.00635 +P 11.71437 11.71437 14.64647 -0.000138 -0.000138 -0.000682 +P 14.62783 11.70585 5.86054 0.005484 -0.001069 -0.001099 +P 11.70585 14.62783 5.86054 -0.001069 0.005484 -0.001099 +P 14.62783 5.85543 11.70073 0.005484 0.001069 0.001099 +P 11.7185 5.84277 14.65194 0.000273 -0.000273 0.006879 +P 5.85543 14.62783 11.70073 0.001069 0.005484 0.001099 +P 5.84277 11.7185 14.65194 -0.000273 0.000273 0.006879 +P 14.63569 5.85177 5.85157 -0.001293 0.002468 -0.00635 +P 11.7185 11.7185 2.90934 0.000273 0.000273 -0.006879 +P 11.70585 2.93345 11.70073 -0.001069 -0.005484 0.001099 +P 5.85177 14.63569 5.85157 0.002468 -0.001293 -0.00635 +P 5.8469 5.8469 14.64647 0.000138 0.000138 -0.000682 +P 2.93345 11.70585 11.70073 -0.005484 -0.001069 0.001099 +P 11.71437 5.8469 2.91481 -0.000138 0.000138 0.000682 +P 11.70951 2.92558 5.85157 -0.002468 0.001293 -0.00635 +P 5.8469 11.71437 2.91481 0.000138 -0.000138 0.000682 +P 2.92558 11.70951 5.85157 0.001293 -0.002468 -0.00635 +P 5.85177 2.92558 11.7097 0.002468 0.001293 0.00635 +P 2.92558 5.85177 11.7097 0.001293 0.002468 0.00635 +P 5.84277 5.84277 2.90934 -0.000273 -0.000273 -0.006879 +P 5.85543 2.93345 5.86054 0.001069 -0.005484 -0.001099 +P 2.93345 5.85543 5.86054 -0.005484 0.001069 -0.001099 +P 14.63741 14.63741 8.78037 0.006358 0.006358 -0.000286 +P 14.65893 8.77234 14.65908 0.008498 -0.002826 0.00903 +P 8.77234 14.65893 14.65908 -0.002826 0.008498 0.00903 +P 14.65893 8.78893 2.9022 0.008498 0.002826 -0.00903 +P 14.63741 2.92387 8.78091 0.006358 -0.006358 0.000286 +P 8.78893 14.65893 2.9022 0.002826 0.008498 -0.00903 +P 8.78893 2.90235 14.65908 0.002826 -0.008498 0.00903 +P 2.92387 14.63741 8.78091 -0.006358 0.006358 0.000286 +P 2.90235 8.78893 14.65908 -0.008498 0.002826 0.00903 +P 8.77234 2.90235 2.9022 -0.002826 -0.008498 -0.00903 +P 2.90235 8.77234 2.9022 -0.008498 -0.002826 -0.00903 +P 2.92387 2.92387 8.78037 -0.006358 -0.006358 -0.000286 +P -0.0 11.70672 8.78064 -0.0 -0.002038 -0.0 +P -0.0 8.78064 11.70683 -0.0 -0.0 0.002035 +P 11.70672 -0.0 8.78064 -0.002038 -0.0 0.0 +P 8.78064 -0.0 11.70683 -0.0 -0.0 0.002035 +P 11.71015 8.78064 0.0 0.002449 -0.0 -0.0 +P 8.78064 11.71015 0.0 -0.0 0.002449 0.0 +P -0.0 8.78064 5.85445 -0.0 -0.0 -0.002035 +P -0.0 5.85456 8.78064 -0.0 0.002038 0.0 +P 8.78064 -0.0 5.85445 -0.0 -0.0 -0.002035 +P 5.85456 -0.0 8.78064 0.002038 -0.0 -0.0 +P 8.78064 5.85112 0.0 -0.0 -0.002449 0.0 +P 5.85112 8.78064 0.0 -0.002449 -0.0 -0.0 +P 14.63742 14.63742 14.63217 -9.5e-5 -9.5e-5 0.003651 +P 14.63558 14.63558 2.92999 0.002102 0.002102 -0.00193 +P 14.63558 2.9257 14.63129 0.002102 -0.002102 0.00193 +P 2.9257 14.63558 14.63129 -0.002102 0.002102 0.00193 +P 14.63742 2.92385 2.9291 -9.5e-5 9.5e-5 -0.003651 +P 2.92385 14.63742 2.9291 9.5e-5 -9.5e-5 -0.003651 +P 2.92385 2.92385 14.63217 9.5e-5 9.5e-5 0.003651 +P 2.9257 2.9257 2.92999 -0.002102 -0.002102 -0.00193 +P 0.00194 14.63602 11.70514 -0.000497 -0.000118 0.001546 +P 0.00249 11.71171 14.62918 -0.001146 -0.001982 0.004497 +P 14.63602 0.00194 11.70514 -0.000118 -0.000497 0.001546 +P 14.64364 11.71345 17.55845 0.005572 -0.001167 -0.001389 +P 11.71171 0.00249 14.62918 -0.001982 -0.001146 0.004497 +P 11.71345 14.64364 17.55845 -0.001167 0.005572 -0.001389 +P 17.55934 14.63602 5.85613 0.000497 -0.000118 -0.001546 +P 14.63602 17.55934 5.85613 -0.000118 0.000497 -0.001546 +P 17.55879 5.84956 14.62918 0.001146 0.001982 0.004497 +P 14.64364 5.84782 0.00283 0.005572 0.001167 0.001389 +P 17.55879 11.71171 2.93209 0.001146 -0.001982 -0.004497 +P 5.84956 17.55879 14.62918 0.001982 0.001146 0.004497 +P 5.84782 14.64364 0.00283 0.001167 0.005572 0.001389 +P 11.71171 17.55879 2.93209 -0.001982 0.001146 -0.004497 +P 17.55934 2.92525 11.70514 0.000497 0.000118 0.001546 +P 11.71345 2.91763 0.00283 -0.001167 -0.005572 0.001389 +P 0.00249 5.84956 2.93209 -0.001146 0.001982 -0.004497 +P 2.92525 17.55934 11.70514 0.000118 0.000497 0.001546 +P 0.00194 2.92525 5.85613 -0.000497 0.000118 -0.001546 +P 2.91763 11.71345 0.00283 -0.005572 -0.001167 0.001389 +P 5.84956 0.00249 2.93209 0.001982 -0.001146 -0.004497 +P 2.92525 0.00194 5.85613 0.000118 -0.000497 -0.001546 +P 5.84782 2.91763 17.55845 0.001167 -0.005572 -0.001389 +P 2.91763 5.84782 17.55845 -0.005572 0.001167 -0.001389 +P -0.0 -0.0 8.78064 -0.0 -0.0 -0.0 +P -0.0 8.78064 0.0 -0.0 -0.0 -0.0 +P 8.78064 -0.0 0.0 -0.0 -0.0 -0.0 +P -0.0 -0.0 14.63387 -0.0 -0.0 0.00344 +P -0.0 14.63571 0.0 -0.0 -0.000212 0.0 +P 14.63571 -0.0 0.0 -0.000212 -0.0 -0.0 +P -0.0 -0.0 2.9274 -0.0 -0.0 -0.00344 +P -0.0 2.92557 0.0 -0.0 0.000212 -0.0 +P 2.92557 -0.0 0.0 0.000212 -0.0 0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97813929 stress="-7.47905 0.0 0.0 0.0 -7.47905 0.0 0.0 0.0 -6.55132" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 +In 10.30143 10.30143 10.42274 0.003479 0.003479 -0.004934 +In 10.30143 7.25984 7.13854 0.003479 -0.003479 0.004934 +In 7.25984 10.30143 7.13854 -0.003479 0.003479 0.004934 +In 7.25984 7.25984 10.42274 -0.003479 -0.003479 -0.004934 +In 13.16012 10.24122 7.32672 0.005418 0.000912 -0.003503 +In 13.16012 7.32006 10.23455 0.005418 -0.000912 0.003503 +In 10.24122 13.16012 7.32672 0.000912 0.005418 -0.003503 +In 10.25314 7.30813 13.19764 -0.000467 0.000467 0.00415 +In 7.32006 13.16012 10.23455 -0.000912 0.005418 0.003503 +In 7.30813 10.25314 13.19764 0.000467 -0.000467 0.00415 +In 10.25314 10.25314 4.36364 -0.000467 -0.000467 -0.00415 +In 10.24122 4.40116 10.23455 0.000912 -0.005418 0.003503 +In 4.40116 10.24122 10.23455 -0.005418 0.000912 0.003503 +In 7.30813 7.30813 4.36364 0.000467 0.000467 -0.00415 +In 7.32006 4.40116 7.32672 -0.000912 -0.005418 -0.003503 +In 4.40116 7.32006 7.32672 -0.005418 -0.000912 -0.003503 +In 13.17456 13.17456 10.24296 0.010836 0.010836 0.003489 +In 13.21102 10.25237 13.21624 0.006948 0.002958 0.00683 +In 10.25237 13.21102 13.21624 0.002958 0.006948 0.00683 +In 13.21102 7.3089 4.34503 0.006948 -0.002958 -0.00683 +In 13.17456 4.38672 7.31832 0.010836 -0.010836 -0.003489 +In 7.3089 13.21102 4.34503 -0.002958 0.006948 -0.00683 +In 4.38672 13.17456 7.31832 -0.010836 0.010836 -0.003489 +In 7.3089 4.35026 13.21624 -0.002958 -0.006948 0.00683 +In 4.35026 7.3089 13.21624 -0.006948 -0.002958 0.00683 +In 10.25237 4.35026 4.34503 0.002958 -0.006948 -0.00683 +In 4.35026 10.25237 4.34503 -0.006948 0.002958 -0.00683 +In 4.38672 4.38672 10.24296 -0.010836 -0.010836 0.003489 +In 16.09654 10.24398 10.24494 -0.000439 0.001056 -0.000509 +In 10.24398 16.09654 10.24494 0.001056 -0.000439 -0.000509 +In 10.24583 10.24583 16.10053 0.002257 0.002257 0.002269 +In 16.09654 7.31729 7.31634 -0.000439 -0.001056 0.000509 +In 13.17175 13.17175 4.39239 -0.001263 -0.001263 0.000586 +In 13.17175 4.38952 13.16889 -0.001263 0.001263 -0.000586 +In 7.31729 16.09654 7.31634 -0.001056 -0.000439 0.000509 +In 7.31545 7.31545 16.10053 -0.002257 -0.002257 0.002269 +In 4.38952 13.17175 13.16889 0.001263 -0.001263 -0.000586 +In 10.24583 7.31545 1.46075 0.002257 -0.002257 -0.002269 +In 7.31545 10.24583 1.46075 -0.002257 0.002257 -0.002269 +In 10.24398 1.46473 7.31634 0.001056 0.000439 0.000509 +In 7.31729 1.46473 10.24494 -0.001056 0.000439 -0.000509 +In 1.46473 10.24398 7.31634 0.000439 0.001056 0.000509 +In 1.46473 7.31729 10.24494 0.000439 -0.001056 -0.000509 +In 4.38952 4.38952 4.39239 0.001263 0.001263 0.000586 +In 16.09651 13.16993 7.31771 0.00048 -0.000641 -0.00118 +In 13.16993 16.09651 7.31771 -0.000641 0.00048 -0.00118 +In 16.09637 7.3147 13.16649 8.0e-6 -0.001968 -0.002002 +In 13.17882 7.31334 16.10794 -0.0002 -0.001802 0.000171 +In 7.3147 16.09637 13.16649 -0.001968 8.0e-6 -0.002002 +In 7.31334 13.17882 16.10794 -0.001802 -0.0002 0.000171 +In 16.09637 10.24657 4.39478 8.0e-6 0.001968 0.002002 +In 16.09651 4.39135 10.24356 0.00048 0.000641 0.00118 +In 10.24657 16.09637 4.39478 0.001968 8.0e-6 0.002002 +In 10.24793 4.38246 16.10794 0.001802 0.0002 0.000171 +In 4.39135 16.09651 10.24356 0.000641 0.00048 0.00118 +In 4.38246 10.24793 16.10794 0.0002 0.001802 0.000171 +In 13.17882 10.24793 1.45333 -0.0002 0.001802 -0.000171 +In 10.24793 13.17882 1.45333 0.001802 -0.0002 -0.000171 +In 13.16993 1.46477 10.24356 -0.000641 -0.00048 0.00118 +In 10.24657 1.46491 13.16649 0.001968 -8.0e-6 -0.002002 +In 1.46477 13.16993 10.24356 -0.00048 -0.000641 0.00118 +In 1.46491 10.24657 13.16649 -8.0e-6 0.001968 -0.002002 +In 7.31334 4.38246 1.45333 -0.001802 0.0002 -0.000171 +In 7.3147 1.46491 4.39478 -0.001968 -8.0e-6 0.002002 +In 4.38246 7.31334 1.45333 0.0002 -0.001802 -0.000171 +In 4.39135 1.46477 7.31771 0.000641 -0.00048 -0.00118 +In 1.46491 7.3147 4.39478 -8.0e-6 -0.001968 0.002002 +In 1.46477 4.39135 7.31771 -0.00048 0.000641 -0.00118 +In 16.10034 13.17568 13.16882 0.000193 -0.000309 -0.00215 +In 13.17568 16.10034 13.16882 -0.000309 0.000193 -0.00215 +In 13.17902 13.17902 16.10343 -0.000374 -0.000374 -0.001522 +In 16.10034 4.3856 4.39246 0.000193 0.000309 0.00215 +In 4.3856 16.10034 4.39246 0.000309 0.000193 0.00215 +In 4.38225 4.38225 16.10343 0.000374 0.000374 -0.001522 +In 13.17902 4.38225 1.45784 -0.000374 0.000374 0.001522 +In 13.17568 1.46094 4.39246 -0.000309 -0.000193 0.00215 +In 4.38225 13.17902 1.45784 0.000374 -0.000374 0.001522 +In 1.46094 13.17568 4.39246 -0.000193 -0.000309 0.00215 +In 4.3856 1.46094 13.16882 0.000309 -0.000193 -0.00215 +In 1.46094 4.3856 13.16882 -0.000193 0.000309 -0.00215 +In 16.09949 16.09949 10.24425 0.003019 0.003019 4.4e-5 +In 16.11213 10.24972 16.10354 0.003332 0.002465 0.00221 +In 10.24972 16.11213 16.10354 0.002465 0.003332 0.00221 +In 16.11213 7.31156 1.45774 0.003332 -0.002465 -0.00221 +In 16.09949 1.46178 7.31703 0.003019 -0.003019 -4.4e-5 +In 7.31156 16.11213 1.45774 -0.002465 0.003332 -0.00221 +In 1.46178 16.09949 7.31703 -0.003019 0.003019 -4.4e-5 +In 7.31156 1.44915 16.10354 -0.002465 -0.003332 0.00221 +In 1.44915 7.31156 16.10354 -0.003332 -0.002465 0.00221 +In 10.24972 1.44915 1.45774 0.002465 -0.003332 -0.00221 +In 1.44915 10.24972 1.45774 -0.003332 0.002465 -0.00221 +In 1.46178 1.46178 10.24425 -0.003019 -0.003019 4.4e-5 +In 16.0987 16.0987 4.39112 0.000412 0.000412 0.002077 +In 16.09952 4.38645 16.09426 0.000558 -0.000124 -5.5e-5 +In 16.09952 13.17482 1.46702 0.000558 0.000124 5.5e-5 +In 4.38645 16.09952 16.09426 -0.000124 0.000558 -5.5e-5 +In 13.17482 16.09952 1.46702 0.000124 0.000558 5.5e-5 +In 16.0987 1.46257 13.17015 0.000412 -0.000412 -0.002077 +In 13.17482 1.46175 16.09426 0.000124 -0.000558 -5.5e-5 +In 1.46257 16.0987 13.17015 -0.000412 0.000412 -0.002077 +In 1.46175 13.17482 16.09426 -0.000558 0.000124 -5.5e-5 +In 4.38645 1.46175 1.46702 -0.000124 -0.000558 5.5e-5 +In 1.46175 4.38645 1.46702 -0.000558 -0.000124 5.5e-5 +In 1.46257 1.46257 4.39112 -0.000412 -0.000412 0.002077 +In 16.09889 16.09889 16.09825 0.000473 0.000473 -0.000662 +In 16.09889 1.46238 1.46303 0.000473 -0.000473 0.000662 +In 1.46238 16.09889 1.46303 -0.000473 0.000473 0.000662 +In 1.46238 1.46238 16.09825 -0.000473 -0.000473 -0.000662 +P 11.6984 11.6984 8.80402 0.009756 0.009756 0.000439 +P 11.76471 8.76806 11.78092 -0.001158 0.00558 -0.000288 +P 8.76806 11.76471 11.78092 0.00558 -0.001158 -0.000288 +P 11.76471 8.79322 5.78036 -0.001158 -0.00558 0.000288 +P 11.6984 5.86288 8.75726 0.009756 -0.009756 -0.000439 +P 8.79322 11.76471 5.78036 -0.00558 -0.001158 0.000288 +P 8.79322 5.79657 11.78092 -0.00558 0.001158 -0.000288 +P 5.86288 11.6984 8.75726 -0.009756 0.009756 -0.000439 +P 5.79657 8.79322 11.78092 0.001158 -0.00558 -0.000288 +P 8.76806 5.79657 5.78036 0.00558 0.001158 0.000288 +P 5.79657 8.76806 5.78036 0.001158 0.00558 0.000288 +P 5.86288 5.86288 8.80402 -0.009756 -0.009756 0.000439 +P 14.6325 8.78064 8.78064 0.00493 0.0 -0.0 +P 8.78064 14.6325 8.78064 0.0 0.00493 -0.0 +P 8.78064 8.78064 14.64103 0.0 0.0 0.007414 +P 8.78064 8.78064 2.92025 0.0 0.0 -0.007414 +P 8.78064 2.92878 8.78064 0.0 -0.00493 -0.0 +P 2.92878 8.78064 8.78064 -0.00493 0.0 -0.0 +P 14.63555 11.70938 11.71002 0.001959 0.000319 0.000982 +P 11.70938 14.63555 11.71002 0.000319 0.001959 0.000982 +P 11.71435 11.71435 14.64638 0.000465 0.000465 0.000763 +P 14.6281 11.70579 5.86054 0.003274 0.001669 -0.001571 +P 11.70579 14.6281 5.86054 0.001669 0.003274 -0.001571 +P 14.6281 5.85548 11.70073 0.003274 -0.001669 0.001571 +P 11.71847 5.8428 14.65231 0.000922 -0.000922 0.001913 +P 5.85548 14.6281 11.70073 -0.001669 0.003274 0.001571 +P 5.8428 11.71847 14.65231 -0.000922 0.000922 0.001913 +P 14.63555 5.85189 5.85126 0.001959 -0.000319 -0.000982 +P 11.71847 11.71847 2.90897 0.000922 0.000922 -0.001913 +P 11.70579 2.93317 11.70073 0.001669 -0.003274 0.001571 +P 5.85189 14.63555 5.85126 -0.000319 0.001959 -0.000982 +P 5.84693 5.84693 14.64638 -0.000465 -0.000465 0.000763 +P 2.93317 11.70579 11.70073 -0.003274 0.001669 0.001571 +P 11.71435 5.84693 2.9149 0.000465 -0.000465 -0.000763 +P 11.70938 2.92573 5.85126 0.000319 -0.001959 -0.000982 +P 5.84693 11.71435 2.9149 -0.000465 0.000465 -0.000763 +P 2.92573 11.70938 5.85126 -0.001959 0.000319 -0.000982 +P 5.85189 2.92573 11.71002 -0.000319 -0.001959 0.000982 +P 2.92573 5.85189 11.71002 -0.001959 -0.000319 0.000982 +P 5.8428 5.8428 2.90897 -0.000922 -0.000922 -0.001913 +P 5.85548 2.93317 5.86054 -0.001669 -0.003274 -0.001571 +P 2.93317 5.85548 5.86054 -0.003274 -0.001669 -0.001571 +P 14.63788 14.63788 8.78036 0.006346 0.006346 -0.002588 +P 14.65951 8.7722 14.65967 0.004581 -0.003078 0.003961 +P 8.7722 14.65951 14.65967 -0.003078 0.004581 0.003961 +P 14.65951 8.78907 2.9016 0.004581 0.003078 -0.003961 +P 14.63788 2.9234 8.78091 0.006346 -0.006346 0.002588 +P 8.78907 14.65951 2.9016 0.003078 0.004581 -0.003961 +P 8.78907 2.90176 14.65967 0.003078 -0.004581 0.003961 +P 2.9234 14.63788 8.78091 -0.006346 0.006346 0.002588 +P 2.90176 8.78907 14.65967 -0.004581 0.003078 0.003961 +P 8.7722 2.90176 2.9016 -0.003078 -0.004581 -0.003961 +P 2.90176 8.7722 2.9016 -0.004581 -0.003078 -0.003961 +P 2.9234 2.9234 8.78036 -0.006346 -0.006346 -0.002588 +P -0.0 11.70661 8.78064 0.0 0.000973 -0.0 +P -0.0 8.78064 11.70689 0.0 0.0 -0.000662 +P 11.70661 -0.0 8.78064 0.000973 0.0 -0.0 +P 8.78064 -0.0 11.70689 0.0 0.0 -0.000662 +P 11.71029 8.78064 0.0 0.002398 0.0 -0.0 +P 8.78064 11.71029 0.0 0.0 0.002398 -0.0 +P -0.0 8.78064 5.85438 0.0 0.0 0.000662 +P -0.0 5.85467 8.78064 0.0 -0.000973 -0.0 +P 8.78064 -0.0 5.85438 0.0 0.0 0.000662 +P 5.85467 -0.0 8.78064 -0.000973 0.0 -0.0 +P 8.78064 5.85098 0.0 0.0 -0.002398 -0.0 +P 5.85098 8.78064 0.0 -0.002398 0.0 -0.0 +P 14.63744 14.63744 14.63235 0.000117 0.000117 -0.001726 +P 14.63572 14.63572 2.92988 0.000349 0.000349 0.001475 +P 14.63572 2.92556 14.63139 0.000349 -0.000349 -0.001475 +P 2.92556 14.63572 14.63139 -0.000349 0.000349 -0.001475 +P 14.63744 2.92384 2.92893 0.000117 -0.000117 0.001726 +P 2.92384 14.63744 2.92893 -0.000117 0.000117 0.001726 +P 2.92384 2.92384 14.63235 -0.000117 -0.000117 -0.001726 +P 2.92556 2.92556 2.92988 -0.000349 -0.000349 0.001475 +P 0.00189 14.63604 11.70518 0.000119 6.4e-5 -0.001282 +P 0.00242 11.71162 14.6294 -0.000103 -0.000103 -0.000772 +P 14.63604 0.00189 11.70518 6.4e-5 0.000119 -0.001282 +P 14.64395 11.71342 17.55835 0.001004 0.000135 -0.000654 +P 11.71162 0.00242 14.6294 -0.000103 -0.000103 -0.000772 +P 11.71342 14.64395 17.55835 0.000135 0.001004 -0.000654 +P 17.55939 14.63604 5.85609 -0.000119 6.4e-5 0.001282 +P 14.63604 17.55939 5.85609 6.4e-5 -0.000119 0.001282 +P 17.55885 5.84965 14.6294 0.000103 0.000103 -0.000772 +P 14.64395 5.84786 0.00292 0.001004 -0.000135 0.000654 +P 17.55885 11.71162 2.93188 0.000103 -0.000103 0.000772 +P 5.84965 17.55885 14.6294 0.000103 0.000103 -0.000772 +P 5.84786 14.64395 0.00292 -0.000135 0.001004 0.000654 +P 11.71162 17.55885 2.93188 -0.000103 0.000103 0.000772 +P 17.55939 2.92524 11.70518 -0.000119 -6.4e-5 -0.001282 +P 11.71342 2.91732 0.00292 0.000135 -0.001004 0.000654 +P 0.00242 5.84965 2.93188 -0.000103 0.000103 0.000772 +P 2.92524 17.55939 11.70518 -6.4e-5 -0.000119 -0.001282 +P 0.00189 2.92524 5.85609 0.000119 -6.4e-5 0.001282 +P 2.91732 11.71342 0.00292 -0.001004 0.000135 0.000654 +P 5.84965 0.00242 2.93188 0.000103 -0.000103 0.000772 +P 2.92524 0.00189 5.85609 -6.4e-5 0.000119 0.001282 +P 5.84786 2.91732 17.55835 -0.000135 -0.001004 -0.000654 +P 2.91732 5.84786 17.55835 -0.001004 -0.000135 -0.000654 +P -0.0 -0.0 8.78064 0.0 0.0 -0.0 +P -0.0 8.78064 0.0 0.0 0.0 -0.0 +P 8.78064 -0.0 0.0 0.0 0.0 -0.0 +P -0.0 -0.0 14.63404 0.0 0.0 -0.001649 +P -0.0 14.63573 0.0 0.0 0.00037 -0.0 +P 14.63573 -0.0 0.0 0.00037 0.0 -0.0 +P -0.0 -0.0 2.92723 0.0 0.0 0.001649 +P -0.0 2.92555 0.0 0.0 -0.00037 -0.0 +P 2.92555 -0.0 0.0 -0.00037 0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97805723 stress="-7.47569 0.0 0.0 0.0 -7.47569 -0.0 0.0 -0.0 -6.55557" pbc="T T T" +In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +In 10.30186 10.30186 10.42269 0.007781 0.007781 -0.008462 +In 10.30186 7.25942 7.13859 0.007781 -0.007781 0.008462 +In 7.25942 10.30186 7.13859 -0.007781 0.007781 0.008462 +In 7.25942 7.25942 10.42269 -0.007781 -0.007781 -0.008462 +In 13.16079 10.24127 7.32668 0.00161 -0.00029 -0.005101 +In 13.16079 7.32 10.2346 0.00161 0.00029 0.005101 +In 10.24127 13.16079 7.32668 -0.00029 0.00161 -0.005101 +In 10.25297 7.3083 13.19816 0.000165 -0.000165 0.002406 +In 7.32 13.16079 10.2346 0.00029 0.00161 0.005101 +In 7.3083 10.25297 13.19816 -0.000165 0.000165 0.002406 +In 10.25297 10.25297 4.36312 0.000165 0.000165 -0.002406 +In 10.24127 4.40049 10.2346 -0.00029 -0.00161 0.005101 +In 4.40049 10.24127 10.2346 -0.00161 -0.00029 0.005101 +In 7.3083 7.3083 4.36312 -0.000165 -0.000165 -0.002406 +In 7.32 4.40049 7.32668 0.00029 -0.00161 -0.005101 +In 4.40049 7.32 7.32668 -0.00161 0.00029 -0.005101 +In 13.17568 13.17568 10.24319 0.006673 0.006673 0.004192 +In 13.21195 10.25307 13.21688 0.001028 -0.006655 0.005916 +In 10.25307 13.21195 13.21688 -0.006655 0.001028 0.005916 +In 13.21195 7.30821 4.3444 0.001028 0.006655 -0.005916 +In 13.17568 4.38559 7.31808 0.006673 -0.006673 -0.004192 +In 7.30821 13.21195 4.3444 0.006655 0.001028 -0.005916 +In 4.38559 13.17568 7.31808 -0.006673 0.006673 -0.004192 +In 7.30821 4.34933 13.21688 0.006655 -0.001028 0.005916 +In 4.34933 7.30821 13.21688 -0.001028 0.006655 0.005916 +In 10.25307 4.34933 4.3444 -0.006655 -0.001028 -0.005916 +In 4.34933 10.25307 4.3444 -0.001028 -0.006655 -0.005916 +In 4.38559 4.38559 10.24319 -0.006673 -0.006673 0.004192 +In 16.09638 10.24411 10.24476 0.001873 8.6e-5 0.00275 +In 10.24411 16.09638 10.24476 8.6e-5 0.001873 0.00275 +In 10.24597 10.24597 16.10058 0.002089 0.002089 0.004577 +In 16.09638 7.31716 7.31652 0.001873 -8.6e-5 -0.00275 +In 13.17164 13.17164 4.39251 -0.000203 -0.000203 -0.001511 +In 13.17164 4.38963 13.16877 -0.000203 0.000203 0.001511 +In 7.31716 16.09638 7.31652 -8.6e-5 0.001873 -0.00275 +In 7.3153 7.3153 16.10058 -0.002089 -0.002089 0.004577 +In 4.38963 13.17164 13.16877 0.000203 -0.000203 0.001511 +In 10.24597 7.3153 1.4607 0.002089 -0.002089 -0.004577 +In 7.3153 10.24597 1.4607 -0.002089 0.002089 -0.004577 +In 10.24411 1.4649 7.31652 8.6e-5 -0.001873 -0.00275 +In 7.31716 1.4649 10.24476 -8.6e-5 -0.001873 0.00275 +In 1.4649 10.24411 7.31652 -0.001873 8.6e-5 -0.00275 +In 1.4649 7.31716 10.24476 -0.001873 -8.6e-5 0.00275 +In 4.38963 4.38963 4.39251 0.000203 0.000203 -0.001511 +In 16.09635 13.16989 7.31763 0.003459 -0.000195 -0.000464 +In 13.16989 16.09635 7.31763 -0.000195 0.003459 -0.000464 +In 16.09611 7.31453 13.16608 0.004389 -0.000496 0.003324 +In 13.17866 7.31316 16.10772 0.003198 -0.000533 0.004399 +In 7.31453 16.09611 13.16608 -0.000496 0.004389 0.003324 +In 7.31316 13.17866 16.10772 -0.000533 0.003198 0.004399 +In 16.09611 10.24675 4.39519 0.004389 0.000496 -0.003324 +In 16.09635 4.39138 10.24365 0.003459 0.000195 0.000464 +In 10.24675 16.09611 4.39519 0.000496 0.004389 -0.003324 +In 10.24812 4.38261 16.10772 0.000533 -0.003198 0.004399 +In 4.39138 16.09635 10.24365 0.000195 0.003459 0.000464 +In 4.38261 10.24812 16.10772 -0.003198 0.000533 0.004399 +In 13.17866 10.24812 1.45356 0.003198 0.000533 -0.004399 +In 10.24812 13.17866 1.45356 0.000533 0.003198 -0.004399 +In 13.16989 1.46492 10.24365 -0.000195 -0.003459 0.000464 +In 10.24675 1.46516 13.16608 0.000496 -0.004389 0.003324 +In 1.46492 13.16989 10.24365 -0.003459 -0.000195 0.000464 +In 1.46516 10.24675 13.16608 -0.004389 0.000496 0.003324 +In 7.31316 4.38261 1.45356 -0.000533 -0.003198 -0.004399 +In 7.31453 1.46516 4.39519 -0.000496 -0.004389 -0.003324 +In 4.38261 7.31316 1.45356 -0.003198 -0.000533 -0.004399 +In 4.39138 1.46492 7.31763 0.000195 -0.003459 -0.000464 +In 1.46516 7.31453 4.39519 -0.004389 -0.000496 -0.003324 +In 1.46492 4.39138 7.31763 -0.003459 0.000195 -0.000464 +In 16.10027 13.17569 13.16833 0.001429 -0.000826 0.004357 +In 13.17569 16.10027 13.16833 -0.000826 0.001429 0.004357 +In 13.17901 13.17901 16.10306 -0.000384 -0.000384 0.00344 +In 16.10027 4.38559 4.39294 0.001429 0.000826 -0.004357 +In 4.38559 16.10027 4.39294 0.000826 0.001429 -0.004357 +In 4.38226 4.38226 16.10306 0.000384 0.000384 0.00344 +In 13.17901 4.38226 1.45821 -0.000384 0.000384 -0.00344 +In 13.17569 1.46101 4.39294 -0.000826 -0.001429 -0.004357 +In 4.38226 13.17901 1.45821 0.000384 -0.000384 -0.00344 +In 1.46101 13.17569 4.39294 -0.001429 -0.000826 -0.004357 +In 4.38559 1.46101 13.16833 0.000826 -0.001429 0.004357 +In 1.46101 4.38559 13.16833 -0.001429 0.000826 0.004357 +In 16.09959 16.09959 10.24413 0.004452 0.004452 0.002045 +In 16.11217 10.2499 16.10348 0.006186 0.000705 0.00556 +In 10.2499 16.11217 16.10348 0.000705 0.006186 0.00556 +In 16.11217 7.31137 1.4578 0.006186 -0.000705 -0.00556 +In 16.09959 1.46168 7.31714 0.004452 -0.004452 -0.002045 +In 7.31137 16.11217 1.4578 -0.000705 0.006186 -0.00556 +In 1.46168 16.09959 7.31714 -0.004452 0.004452 -0.002045 +In 7.31137 1.4491 16.10348 -0.000705 -0.006186 0.00556 +In 1.4491 7.31137 16.10348 -0.006186 -0.000705 0.00556 +In 10.2499 1.4491 1.4578 0.000705 -0.006186 -0.00556 +In 1.4491 10.2499 1.4578 -0.006186 0.000705 -0.00556 +In 1.46168 1.46168 10.24413 -0.004452 -0.004452 0.002045 +In 16.09869 16.09869 4.39147 0.001344 0.001344 -0.002056 +In 16.09949 4.38642 16.09419 0.001874 1.3e-5 0.001137 +In 16.09949 13.17486 1.46709 0.001874 -1.3e-5 -0.001137 +In 4.38642 16.09949 16.09419 1.3e-5 0.001874 0.001137 +In 13.17486 16.09949 1.46709 -1.3e-5 0.001874 -0.001137 +In 16.09869 1.46259 13.1698 0.001344 -0.001344 0.002056 +In 13.17486 1.46179 16.09419 -1.3e-5 -0.001874 0.001137 +In 1.46259 16.09869 13.1698 -0.001344 0.001344 0.002056 +In 1.46179 13.17486 16.09419 -0.001874 -1.3e-5 0.001137 +In 4.38642 1.46179 1.46709 1.3e-5 -0.001874 -0.001137 +In 1.46179 4.38642 1.46709 -0.001874 1.3e-5 -0.001137 +In 1.46259 1.46259 4.39147 -0.001344 -0.001344 -0.002056 +In 16.09893 16.09893 16.09803 0.000277 0.000277 0.002376 +In 16.09893 1.46234 1.46324 0.000277 -0.000277 -0.002376 +In 1.46234 16.09893 1.46324 -0.000277 0.000277 -0.002376 +In 1.46234 1.46234 16.09803 -0.000277 -0.000277 0.002376 +P 11.7001 11.7001 8.80302 0.001655 0.001655 0.011061 +P 11.76511 8.76771 11.78145 0.000244 0.011494 -0.001397 +P 8.76771 11.76511 11.78145 0.011494 0.000244 -0.001397 +P 11.76511 8.79356 5.77982 0.000244 -0.011494 0.001397 +P 11.7001 5.86117 8.75825 0.001655 -0.001655 -0.011061 +P 8.79356 11.76511 5.77982 -0.011494 0.000244 0.001397 +P 8.79356 5.79617 11.78145 -0.011494 -0.000244 -0.001397 +P 5.86117 11.7001 8.75825 -0.001655 0.001655 -0.011061 +P 5.79617 8.79356 11.78145 -0.000244 -0.011494 -0.001397 +P 8.76771 5.79617 5.77982 0.011494 -0.000244 0.001397 +P 5.79617 8.76771 5.77982 -0.000244 0.011494 0.001397 +P 5.86117 5.86117 8.80302 -0.001655 -0.001655 0.011061 +P 14.63283 8.78064 8.78064 0.002895 0.0 -0.0 +P 8.78064 14.63283 8.78064 -0.0 0.002895 -0.0 +P 8.78064 8.78064 14.64173 -0.0 0.0 0.004874 +P 8.78064 8.78064 2.91954 -0.0 -0.0 -0.004874 +P 8.78064 2.92845 8.78064 -0.0 -0.002895 -0.0 +P 2.92845 8.78064 8.78064 -0.002895 -0.0 -0.0 +P 14.6354 11.70926 11.71033 0.005221 0.003104 -0.004365 +P 11.70926 14.6354 11.71033 0.003104 0.005221 -0.004365 +P 11.71432 11.71432 14.64629 0.001087 0.001087 0.002194 +P 14.62838 11.70573 5.86054 0.001075 0.004413 -0.002067 +P 11.70573 14.62838 5.86054 0.004413 0.001075 -0.002067 +P 14.62838 5.85554 11.70074 0.001075 -0.004413 0.002067 +P 11.71844 5.84283 14.65267 0.001581 -0.001581 -0.003019 +P 5.85554 14.62838 11.70074 -0.004413 0.001075 0.002067 +P 5.84283 11.71844 14.65267 -0.001581 0.001581 -0.003019 +P 14.6354 5.85201 5.85094 0.005221 -0.003104 0.004365 +P 11.71844 11.71844 2.9086 0.001581 0.001581 0.003019 +P 11.70573 2.9329 11.70074 0.004413 -0.001075 0.002067 +P 5.85201 14.6354 5.85094 -0.003104 0.005221 0.004365 +P 5.84695 5.84695 14.64629 -0.001087 -0.001087 0.002194 +P 2.9329 11.70573 11.70074 -0.001075 0.004413 0.002067 +P 11.71432 5.84695 2.91498 0.001087 -0.001087 -0.002194 +P 11.70926 2.92587 5.85094 0.003104 -0.005221 0.004365 +P 5.84695 11.71432 2.91498 -0.001087 0.001087 -0.002194 +P 2.92587 11.70926 5.85094 -0.005221 0.003104 0.004365 +P 5.85201 2.92587 11.71033 -0.003104 -0.005221 -0.004365 +P 2.92587 5.85201 11.71033 -0.005221 -0.003104 -0.004365 +P 5.84283 5.84283 2.9086 -0.001581 -0.001581 0.003019 +P 5.85554 2.9329 5.86054 -0.004413 -0.001075 -0.002067 +P 2.9329 5.85554 5.86054 -0.001075 -0.004413 -0.002067 +P 14.63834 14.63834 8.78036 0.006303 0.006303 -0.004924 +P 14.6601 8.77206 14.66026 0.000669 -0.003366 -0.00108 +P 8.77206 14.6601 14.66026 -0.003366 0.000669 -0.00108 +P 14.6601 8.78921 2.90101 0.000669 0.003366 0.00108 +P 14.63834 2.92293 8.78092 0.006303 -0.006303 0.004924 +P 8.78921 14.6601 2.90101 0.003366 0.000669 0.00108 +P 8.78921 2.90118 14.66026 0.003366 -0.000669 -0.00108 +P 2.92293 14.63834 8.78092 -0.006303 0.006303 0.004924 +P 2.90118 8.78921 14.66026 -0.000669 0.003366 -0.00108 +P 8.77206 2.90118 2.90101 -0.003366 -0.000669 0.00108 +P 2.90118 8.77206 2.90101 -0.000669 -0.003366 0.00108 +P 2.92293 2.92293 8.78036 -0.006303 -0.006303 -0.004924 +P -0.0 11.7065 8.78064 -0.0 0.003967 -0.0 +P -0.0 8.78064 11.70696 -0.0 -0.0 -0.00335 +P 11.7065 -0.0 8.78064 0.003967 0.0 -0.0 +P 8.78064 -0.0 11.70696 -0.0 -0.0 -0.00335 +P 11.71043 8.78064 0.0 0.002364 -0.0 -0.0 +P 8.78064 11.71043 0.0 -0.0 0.002364 -0.0 +P -0.0 8.78064 5.85432 -0.0 -0.0 0.00335 +P -0.0 5.85478 8.78064 -0.0 -0.003967 -0.0 +P 8.78064 -0.0 5.85432 -0.0 -0.0 0.00335 +P 5.85478 -0.0 8.78064 -0.003967 -0.0 -0.0 +P 8.78064 5.85085 0.0 -0.0 -0.002364 -0.0 +P 5.85085 8.78064 0.0 -0.002364 0.0 -0.0 +P 14.63745 14.63745 14.63252 0.000326 0.000326 -0.007074 +P 14.63586 14.63586 2.92978 -0.001396 -0.001396 0.004858 +P 14.63586 2.92542 14.6315 -0.001396 0.001396 -0.004858 +P 2.92542 14.63586 14.6315 0.001396 -0.001396 -0.004858 +P 14.63745 2.92382 2.92875 0.000326 -0.000326 0.007074 +P 2.92382 14.63745 2.92875 -0.000326 0.000326 0.007074 +P 2.92382 2.92382 14.63252 -0.000326 -0.000326 -0.007074 +P 2.92542 2.92542 2.92978 0.001396 0.001396 0.004858 +P 0.00184 14.63605 11.70522 0.000747 0.000234 -0.004085 +P 0.00236 11.71153 14.62961 0.000941 0.001775 -0.006004 +P 14.63605 0.00184 11.70522 0.000234 0.000747 -0.004085 +P 14.64426 11.71338 17.55826 -0.003528 0.001433 8.2e-5 +P 11.71153 0.00236 14.62961 0.001775 0.000941 -0.006004 +P 11.71338 14.64426 17.55826 0.001433 -0.003528 8.2e-5 +P 17.55944 14.63605 5.85606 -0.000747 0.000234 0.004085 +P 14.63605 17.55944 5.85606 0.000234 -0.000747 0.004085 +P 17.55891 5.84974 14.62961 -0.000941 -0.001775 -0.006004 +P 14.64426 5.8479 0.00302 -0.003528 -0.001433 -8.2e-5 +P 17.55891 11.71153 2.93167 -0.000941 0.001775 0.006004 +P 5.84974 17.55891 14.62961 -0.001775 -0.000941 -0.006004 +P 5.8479 14.64426 0.00302 -0.001433 -0.003528 -8.2e-5 +P 11.71153 17.55891 2.93167 0.001775 -0.000941 0.006004 +P 17.55944 2.92523 11.70522 -0.000747 -0.000234 -0.004085 +P 11.71338 2.91701 0.00302 0.001433 0.003528 -8.2e-5 +P 0.00236 5.84974 2.93167 0.000941 -0.001775 0.006004 +P 2.92523 17.55944 11.70522 -0.000234 -0.000747 -0.004085 +P 0.00184 2.92523 5.85606 0.000747 -0.000234 0.004085 +P 2.91701 11.71338 0.00302 0.003528 0.001433 -8.2e-5 +P 5.84974 0.00236 2.93167 -0.001775 0.000941 0.006004 +P 2.92523 0.00184 5.85606 -0.000234 0.000747 0.004085 +P 5.8479 2.91701 17.55826 -0.001433 0.003528 8.2e-5 +P 2.91701 5.8479 17.55826 0.003528 -0.001433 8.2e-5 +P -0.0 -0.0 8.78064 -0.0 0.0 -0.0 +P -0.0 8.78064 0.0 -0.0 -0.0 -0.0 +P 8.78064 -0.0 0.0 -0.0 0.0 -0.0 +P -0.0 -0.0 14.63422 -0.0 0.0 -0.006697 +P -0.0 14.63574 0.0 -0.0 0.000938 -0.0 +P 14.63574 -0.0 0.0 0.000938 -0.0 -0.0 +P -0.0 -0.0 2.92706 -0.0 0.0 0.006697 +P -0.0 2.92553 0.0 -0.0 -0.000938 -0.0 +P 2.92553 -0.0 0.0 -0.000938 0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97813818 stress="-7.46886 0.0 0.0 0.0 -7.46886 -0.0 0.0 -0.0 -6.55897" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +In 10.30284 10.30284 10.42194 0.006592 0.006592 -0.008665 +In 10.30284 7.25844 7.13933 0.006592 -0.006592 0.008665 +In 7.25844 10.30284 7.13933 -0.006592 0.006592 0.008665 +In 7.25844 7.25844 10.42194 -0.006592 -0.006592 -0.008665 +In 13.16145 10.24129 7.32621 -0.003456 -0.000627 -0.00282 +In 13.16145 7.31999 10.23506 -0.003456 0.000627 0.00282 +In 10.24129 13.16145 7.32621 -0.000627 -0.003456 -0.00282 +In 10.25285 7.30842 13.19876 -0.000363 0.000363 -0.004756 +In 7.31999 13.16145 10.23506 0.000627 -0.003456 0.00282 +In 7.30842 10.25285 13.19876 0.000363 -0.000363 -0.004756 +In 10.25285 10.25285 4.36251 -0.000363 -0.000363 0.004756 +In 10.24129 4.39982 10.23506 -0.000627 0.003456 0.00282 +In 4.39982 10.24129 10.23506 0.003456 -0.000627 0.00282 +In 7.30842 7.30842 4.36251 0.000363 0.000363 0.004756 +In 7.31999 4.39982 7.32621 0.000627 0.003456 -0.00282 +In 4.39982 7.31999 7.32621 0.003456 0.000627 -0.00282 +In 13.17712 13.17712 10.24373 0.0034 0.0034 0.000216 +In 13.21277 10.25306 13.21787 -0.001238 -0.005952 0.000242 +In 10.25306 13.21277 13.21787 -0.005952 -0.001238 0.000242 +In 13.21277 7.30822 4.3434 -0.001238 0.005952 -0.000242 +In 13.17712 4.38416 7.31755 0.0034 -0.0034 -0.000216 +In 7.30822 13.21277 4.3434 0.005952 -0.001238 -0.000242 +In 4.38416 13.17712 7.31755 -0.0034 0.0034 -0.000216 +In 7.30822 4.34851 13.21787 0.005952 0.001238 0.000242 +In 4.34851 7.30822 13.21787 0.001238 0.005952 0.000242 +In 10.25306 4.34851 4.3434 -0.005952 0.001238 -0.000242 +In 4.34851 10.25306 4.3434 0.001238 -0.005952 -0.000242 +In 4.38416 4.38416 10.24373 -0.0034 -0.0034 0.000216 +In 16.09641 10.24422 10.24484 0.003555 0.000244 0.001259 +In 10.24422 16.09641 10.24484 0.000244 0.003555 0.001259 +In 10.24626 10.24626 16.101 0.00105 0.00105 0.003625 +In 16.09641 7.31706 7.31643 0.003555 -0.000244 -0.001259 +In 13.17154 13.17154 4.39247 0.001196 0.001196 -0.001672 +In 13.17154 4.38973 13.1688 0.001196 -0.001196 0.001672 +In 7.31706 16.09641 7.31643 -0.000244 0.003555 -0.001259 +In 7.31501 7.31501 16.101 -0.00105 -0.00105 0.003625 +In 4.38973 13.17154 13.1688 -0.001196 0.001196 0.001672 +In 10.24626 7.31501 1.46027 0.00105 -0.00105 -0.003625 +In 7.31501 10.24626 1.46027 -0.00105 0.00105 -0.003625 +In 10.24422 1.46486 7.31643 0.000244 -0.003555 -0.001259 +In 7.31706 1.46486 10.24484 -0.000244 -0.003555 0.001259 +In 1.46486 10.24422 7.31643 -0.003555 0.000244 -0.001259 +In 1.46486 7.31706 10.24484 -0.003555 -0.000244 0.001259 +In 4.38973 4.38973 4.39247 -0.001196 -0.001196 -0.001672 +In 16.09652 13.16985 7.31752 0.003602 0.000934 0.001221 +In 13.16985 16.09652 7.31752 0.000934 0.003602 0.001221 +In 16.09627 7.31435 13.16604 0.004482 0.001292 0.002183 +In 13.17881 7.31297 16.10791 0.002952 0.000378 0.00315 +In 7.31435 16.09627 13.16604 0.001292 0.004482 0.002183 +In 7.31297 13.17881 16.10791 0.000378 0.002952 0.00315 +In 16.09627 10.24692 4.39524 0.004482 -0.001292 -0.002183 +In 16.09652 4.39143 10.24375 0.003602 -0.000934 -0.001221 +In 10.24692 16.09627 4.39524 -0.001292 0.004482 -0.002183 +In 10.24831 4.38246 16.10791 -0.000378 -0.002952 0.00315 +In 4.39143 16.09652 10.24375 -0.000934 0.003602 -0.001221 +In 4.38246 10.24831 16.10791 -0.002952 -0.000378 0.00315 +In 13.17881 10.24831 1.45336 0.002952 -0.000378 -0.00315 +In 10.24831 13.17881 1.45336 -0.000378 0.002952 -0.00315 +In 13.16985 1.46476 10.24375 0.000934 -0.003602 -0.001221 +In 10.24692 1.465 13.16604 -0.001292 -0.004482 0.002183 +In 1.46476 13.16985 10.24375 -0.003602 0.000934 -0.001221 +In 1.465 10.24692 13.16604 -0.004482 -0.001292 0.002183 +In 7.31297 4.38246 1.45336 0.000378 -0.002952 -0.00315 +In 7.31435 1.465 4.39524 0.001292 -0.004482 -0.002183 +In 4.38246 7.31297 1.45336 -0.002952 0.000378 -0.00315 +In 4.39143 1.46476 7.31752 -0.000934 -0.003602 0.001221 +In 1.465 7.31435 4.39524 -0.004482 0.001292 -0.002183 +In 1.46476 4.39143 7.31752 -0.003602 -0.000934 0.001221 +In 16.10033 13.17563 13.16831 0.002272 0.000995 0.00294 +In 13.17563 16.10033 13.16831 0.000995 0.002272 0.00294 +In 13.17897 13.17897 16.10306 0.001392 0.001392 0.002 +In 16.10033 4.38565 4.39296 0.002272 -0.000995 -0.00294 +In 4.38565 16.10033 4.39296 -0.000995 0.002272 -0.00294 +In 4.3823 4.3823 16.10306 -0.001392 -0.001392 0.002 +In 13.17897 4.3823 1.45821 0.001392 -0.001392 -0.002 +In 13.17563 1.46094 4.39296 0.000995 -0.002272 -0.00294 +In 4.3823 13.17897 1.45821 -0.001392 0.001392 -0.002 +In 1.46094 13.17563 4.39296 -0.002272 0.000995 -0.00294 +In 4.38565 1.46094 13.16831 -0.000995 -0.002272 0.00294 +In 1.46094 4.38565 13.16831 -0.002272 -0.000995 0.00294 +In 16.10005 16.10005 10.24421 0.003006 0.003006 0.002029 +In 16.11273 10.25011 16.1039 0.002516 0.000459 0.00161 +In 10.25011 16.11273 16.1039 0.000459 0.002516 0.00161 +In 16.11273 7.31117 1.45738 0.002516 -0.000459 -0.00161 +In 16.10005 1.46123 7.31706 0.003006 -0.003006 -0.002029 +In 7.31117 16.11273 1.45738 -0.000459 0.002516 -0.00161 +In 1.46123 16.10005 7.31706 -0.003006 0.003006 -0.002029 +In 7.31117 1.44855 16.1039 -0.000459 -0.002516 0.00161 +In 1.44855 7.31117 16.1039 -0.002516 -0.000459 0.00161 +In 10.25011 1.44855 1.45738 0.000459 -0.002516 -0.00161 +In 1.44855 10.25011 1.45738 -0.002516 0.000459 -0.00161 +In 1.46123 1.46123 10.24421 -0.003006 -0.003006 0.002029 +In 16.09879 16.09879 4.39158 -8.1e-5 -8.1e-5 -0.000665 +In 16.09962 4.38639 16.09422 0.000178 -0.000499 -0.000652 +In 16.09962 13.17489 1.46705 0.000178 0.000499 0.000652 +In 4.38639 16.09962 16.09422 -0.000499 0.000178 -0.000652 +In 13.17489 16.09962 1.46705 0.000499 0.000178 0.000652 +In 16.09879 1.46249 13.16969 -8.1e-5 8.1e-5 0.000665 +In 13.17489 1.46165 16.09422 0.000499 -0.000178 -0.000652 +In 1.46249 16.09879 13.16969 8.1e-5 -8.1e-5 0.000665 +In 1.46165 13.17489 16.09422 -0.000178 0.000499 -0.000652 +In 4.38639 1.46165 1.46705 -0.000499 -0.000178 0.000652 +In 1.46165 4.38639 1.46705 -0.000178 -0.000499 0.000652 +In 1.46249 1.46249 4.39158 8.1e-5 8.1e-5 -0.000665 +In 16.09898 16.09898 16.09807 -0.000418 -0.000418 -0.000102 +In 16.09898 1.46229 1.46321 -0.000418 0.000418 0.000102 +In 1.46229 16.09898 1.46321 0.000418 -0.000418 0.000102 +In 1.46229 1.46229 16.09807 0.000418 0.000418 -0.000102 +P 11.70158 11.70158 8.80317 -0.000197 -0.000197 0.006424 +P 11.76545 8.7684 11.78175 -0.001432 0.007342 -0.001512 +P 8.7684 11.76545 11.78175 0.007342 -0.001432 -0.001512 +P 11.76545 8.79287 5.77952 -0.001432 -0.007342 0.001512 +P 11.70158 5.85969 8.75811 -0.000197 0.000197 -0.006424 +P 8.79287 11.76545 5.77952 -0.007342 -0.001432 0.001512 +P 8.79287 5.79583 11.78175 -0.007342 0.001432 -0.001512 +P 5.85969 11.70158 8.75811 0.000197 -0.000197 -0.006424 +P 5.79583 8.79287 11.78175 0.001432 -0.007342 -0.001512 +P 8.7684 5.79583 5.77952 0.007342 0.001432 0.001512 +P 5.79583 8.7684 5.77952 0.001432 0.007342 0.001512 +P 5.85969 5.85969 8.80317 0.000197 0.000197 0.006424 +P 14.63332 8.78064 8.78064 0.000383 -0.0 -0.0 +P 8.78064 14.63332 8.78064 0.0 0.000383 -0.0 +P 8.78064 8.78064 14.6427 0.0 -0.0 0.00344 +P 8.78064 8.78064 2.91858 0.0 -0.0 -0.00344 +P 8.78064 2.92795 8.78064 0.0 -0.000383 -0.0 +P 2.92795 8.78064 8.78064 -0.000383 -0.0 -0.0 +P 14.63572 11.70943 11.71021 0.003767 0.00137 -0.000393 +P 11.70943 14.63572 11.71021 0.00137 0.003767 -0.000393 +P 11.7144 11.7144 14.6464 0.001351 0.001351 0.002757 +P 14.62868 11.70606 5.86037 0.000663 0.003299 -0.002731 +P 11.70606 14.62868 5.86037 0.003299 0.000663 -0.002731 +P 14.62868 5.85522 11.70091 0.000663 -0.003299 0.002731 +P 11.71855 5.84272 14.65271 0.000938 -0.000938 -0.001345 +P 5.85522 14.62868 11.70091 -0.003299 0.000663 0.002731 +P 5.84272 11.71855 14.65271 -0.000938 0.000938 -0.001345 +P 14.63572 5.85185 5.85106 0.003767 -0.00137 0.000393 +P 11.71855 11.71855 2.90857 0.000938 0.000938 0.001345 +P 11.70606 2.9326 11.70091 0.003299 -0.000663 0.002731 +P 5.85185 14.63572 5.85106 -0.00137 0.003767 0.000393 +P 5.84688 5.84688 14.6464 -0.001351 -0.001351 0.002757 +P 2.9326 11.70606 11.70091 -0.000663 0.003299 0.002731 +P 11.7144 5.84688 2.91487 0.001351 -0.001351 -0.002757 +P 11.70943 2.92555 5.85106 0.00137 -0.003767 0.000393 +P 5.84688 11.7144 2.91487 -0.001351 0.001351 -0.002757 +P 2.92555 11.70943 5.85106 -0.003767 0.00137 0.000393 +P 5.85185 2.92555 11.71021 -0.00137 -0.003767 -0.000393 +P 2.92555 5.85185 11.71021 -0.003767 -0.00137 -0.000393 +P 5.84272 5.84272 2.90857 -0.000938 -0.000938 0.001345 +P 5.85522 2.9326 5.86037 -0.003299 -0.000663 -0.002731 +P 2.9326 5.85522 5.86037 -0.000663 -0.003299 -0.002731 +P 14.63924 14.63924 8.77994 0.004096 0.004096 -0.003694 +P 14.66061 8.77167 14.66064 0.00199 -0.001637 0.000797 +P 8.77167 14.66061 14.66064 -0.001637 0.00199 0.000797 +P 14.66061 8.7896 2.90064 0.00199 0.001637 -0.000797 +P 14.63924 2.92204 8.78133 0.004096 -0.004096 0.003694 +P 8.7896 14.66061 2.90064 0.001637 0.00199 -0.000797 +P 8.7896 2.90066 14.66064 0.001637 -0.00199 0.000797 +P 2.92204 14.63924 8.78133 -0.004096 0.004096 0.003694 +P 2.90066 8.7896 14.66064 -0.00199 0.001637 0.000797 +P 8.77167 2.90066 2.90064 -0.001637 -0.00199 -0.000797 +P 2.90066 8.77167 2.90064 -0.00199 -0.001637 -0.000797 +P 2.92204 2.92204 8.77994 -0.004096 -0.004096 -0.003694 +P -0.0 11.70674 8.78064 0.0 0.001573 -0.0 +P -0.0 8.78064 11.70673 0.0 -0.0 -0.000685 +P 11.70674 -0.0 8.78064 0.001573 -0.0 -0.0 +P 8.78064 -0.0 11.70673 0.0 -0.0 -0.000685 +P 11.71073 8.78064 0.0 0.002013 -0.0 -0.0 +P 8.78064 11.71073 0.0 0.0 0.002013 -0.0 +P -0.0 8.78064 5.85455 0.0 -0.0 0.000685 +P -0.0 5.85453 8.78064 0.0 -0.001573 -0.0 +P 8.78064 -0.0 5.85455 0.0 -0.0 0.000685 +P 5.85453 -0.0 8.78064 -0.001573 -0.0 -0.0 +P 8.78064 5.85054 0.0 0.0 -0.002013 -0.0 +P 5.85054 8.78064 0.0 -0.002013 -0.0 -0.0 +P 14.63749 14.63749 14.63207 8.8e-5 8.8e-5 -0.002374 +P 14.63585 14.63585 2.9301 -0.000845 -0.000845 0.001544 +P 14.63585 2.92542 14.63118 -0.000845 0.000845 -0.001544 +P 2.92542 14.63585 14.63118 0.000845 -0.000845 -0.001544 +P 14.63749 2.92379 2.92921 8.8e-5 -8.8e-5 0.002374 +P 2.92379 14.63749 2.92921 -8.8e-5 8.8e-5 0.002374 +P 2.92379 2.92379 14.63207 -8.8e-5 -8.8e-5 -0.002374 +P 2.92542 2.92542 2.9301 0.000845 0.000845 0.001544 +P 0.00186 14.63608 11.70491 2.0e-5 0.000504 -0.000275 +P 0.00239 11.71161 14.62927 0.000614 0.00192 -0.001759 +P 14.63608 0.00186 11.70491 0.000504 2.0e-5 -0.000275 +P 14.64421 11.71347 17.55819 -0.001206 0.002112 9.0e-5 +P 11.71161 0.00239 14.62927 0.00192 0.000614 -0.001759 +P 11.71347 14.64421 17.55819 0.002112 -0.001206 9.0e-5 +P 17.55942 14.63608 5.85637 -2.0e-5 0.000504 0.000275 +P 14.63608 17.55942 5.85637 0.000504 -2.0e-5 0.000275 +P 17.55888 5.84966 14.62927 -0.000614 -0.00192 -0.001759 +P 14.64421 5.84781 0.00308 -0.001206 -0.002112 -9.0e-5 +P 17.55888 11.71161 2.932 -0.000614 0.00192 0.001759 +P 5.84966 17.55888 14.62927 -0.00192 -0.000614 -0.001759 +P 5.84781 14.64421 0.00308 -0.002112 -0.001206 -9.0e-5 +P 11.71161 17.55888 2.932 0.00192 -0.000614 0.001759 +P 17.55942 2.9252 11.70491 -2.0e-5 -0.000504 -0.000275 +P 11.71347 2.91707 0.00308 0.002112 0.001206 -9.0e-5 +P 0.00239 5.84966 2.932 0.000614 -0.00192 0.001759 +P 2.9252 17.55942 11.70491 -0.000504 -2.0e-5 -0.000275 +P 0.00186 2.9252 5.85637 2.0e-5 -0.000504 0.000275 +P 2.91707 11.71347 0.00308 0.001206 0.002112 -9.0e-5 +P 5.84966 0.00239 2.932 -0.00192 0.000614 0.001759 +P 2.9252 0.00186 5.85637 -0.000504 2.0e-5 0.000275 +P 5.84781 2.91707 17.55819 -0.002112 0.001206 9.0e-5 +P 2.91707 5.84781 17.55819 0.001206 -0.002112 9.0e-5 +P -0.0 -0.0 8.78064 0.0 -0.0 -0.0 +P -0.0 8.78064 0.0 0.0 -0.0 -0.0 +P 8.78064 -0.0 0.0 0.0 -0.0 -0.0 +P -0.0 -0.0 14.63379 0.0 -0.0 -0.00224 +P -0.0 14.63584 0.0 0.0 0.000545 -0.0 +P 14.63584 -0.0 0.0 0.000545 -0.0 -0.0 +P -0.0 -0.0 2.92748 0.0 -0.0 0.00224 +P -0.0 2.92544 0.0 0.0 -0.000545 -0.0 +P 2.92544 -0.0 0.0 -0.000545 -0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97795917 stress="-7.46412 0.0 -0.0 0.0 -7.46412 0.0 -0.0 0.0 -6.56277" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 +In 10.30366 10.30366 10.42132 0.005955 0.005955 -0.008918 +In 10.30366 7.25762 7.13995 0.005955 -0.005955 0.008918 +In 7.25762 10.30366 7.13995 -0.005955 0.005955 0.008918 +In 7.25762 7.25762 10.42132 -0.005955 -0.005955 -0.008918 +In 13.162 10.2413 7.32583 -0.007653 -0.000609 -0.00066 +In 13.162 7.31997 10.23545 -0.007653 0.000609 0.00066 +In 10.2413 13.162 7.32583 -0.000609 -0.007653 -0.00066 +In 10.25275 7.30852 13.19927 -0.000984 0.000984 -0.010141 +In 7.31997 13.162 10.23545 0.000609 -0.007653 0.00066 +In 7.30852 10.25275 13.19927 0.000984 -0.000984 -0.010141 +In 10.25275 10.25275 4.36201 -0.000984 -0.000984 0.010141 +In 10.2413 4.39928 10.23545 -0.000609 0.007653 0.00066 +In 4.39928 10.2413 10.23545 0.007653 -0.000609 0.00066 +In 7.30852 7.30852 4.36201 0.000984 0.000984 0.010141 +In 7.31997 4.39928 7.32583 0.000609 0.007653 -0.00066 +In 4.39928 7.31997 7.32583 0.007653 0.000609 -0.00066 +In 13.17831 13.17831 10.24417 0.001497 0.001497 -0.002937 +In 13.21344 10.25305 13.21869 -0.002692 -0.005008 -0.004173 +In 10.25305 13.21344 13.21869 -0.005008 -0.002692 -0.004173 +In 13.21344 7.30823 4.34258 -0.002692 0.005008 0.004173 +In 13.17831 4.38296 7.3171 0.001497 -0.001497 0.002937 +In 7.30823 13.21344 4.34258 0.005008 -0.002692 0.004173 +In 4.38296 13.17831 7.3171 -0.001497 0.001497 0.002937 +In 7.30823 4.34783 13.21869 0.005008 0.002692 -0.004173 +In 4.34783 7.30823 13.21869 0.002692 0.005008 -0.004173 +In 10.25305 4.34783 4.34258 -0.005008 0.002692 0.004173 +In 4.34783 10.25305 4.34258 0.002692 -0.005008 0.004173 +In 4.38296 4.38296 10.24417 -0.001497 -0.001497 -0.002937 +In 16.09644 10.24431 10.24492 0.004596 0.000506 -0.000373 +In 10.24431 16.09644 10.24492 0.000506 0.004596 -0.000373 +In 10.2465 10.2465 16.10135 0.000365 0.000365 0.002918 +In 16.09644 7.31697 7.31636 0.004596 -0.000506 0.000373 +In 13.17146 13.17146 4.39244 0.002044 0.002044 -0.001324 +In 13.17146 4.38982 13.16883 0.002044 -0.002044 0.001324 +In 7.31697 16.09644 7.31636 -0.000506 0.004596 0.000373 +In 7.31478 7.31478 16.10135 -0.000365 -0.000365 0.002918 +In 4.38982 13.17146 13.16883 -0.002044 0.002044 0.001324 +In 10.2465 7.31478 1.45992 0.000365 -0.000365 -0.002918 +In 7.31478 10.2465 1.45992 -0.000365 0.000365 -0.002918 +In 10.24431 1.46484 7.31636 0.000506 -0.004596 0.000373 +In 7.31697 1.46484 10.24492 -0.000506 -0.004596 -0.000373 +In 1.46484 10.24431 7.31636 -0.004596 0.000506 0.000373 +In 1.46484 7.31697 10.24492 -0.004596 -0.000506 -0.000373 +In 4.38982 4.38982 4.39244 -0.002044 -0.002044 -0.001324 +In 16.09666 13.16981 7.31744 0.003296 0.001842 0.002412 +In 13.16981 16.09666 7.31744 0.001842 0.003296 0.002412 +In 16.09641 7.3142 13.166 0.00432 0.002682 0.000938 +In 13.17893 7.31281 16.10807 0.002495 0.000967 0.001675 +In 7.3142 16.09641 13.166 0.002682 0.00432 0.000938 +In 7.31281 13.17893 16.10807 0.000967 0.002495 0.001675 +In 16.09641 10.24707 4.39527 0.00432 -0.002682 -0.000938 +In 16.09666 4.39146 10.24384 0.003296 -0.001842 -0.002412 +In 10.24707 16.09641 4.39527 -0.002682 0.00432 -0.000938 +In 10.24847 4.38234 16.10807 -0.000967 -0.002495 0.001675 +In 4.39146 16.09666 10.24384 -0.001842 0.003296 -0.002412 +In 4.38234 10.24847 16.10807 -0.002495 -0.000967 0.001675 +In 13.17893 10.24847 1.4532 0.002495 -0.000967 -0.001675 +In 10.24847 13.17893 1.4532 -0.000967 0.002495 -0.001675 +In 13.16981 1.46462 10.24384 0.001842 -0.003296 -0.002412 +In 10.24707 1.46487 13.166 -0.002682 -0.00432 0.000938 +In 1.46462 13.16981 10.24384 -0.003296 0.001842 -0.002412 +In 1.46487 10.24707 13.166 -0.00432 -0.002682 0.000938 +In 7.31281 4.38234 1.4532 0.000967 -0.002495 -0.001675 +In 7.3142 1.46487 4.39527 0.002682 -0.00432 -0.000938 +In 4.38234 7.31281 1.4532 -0.002495 0.000967 -0.001675 +In 4.39146 1.46462 7.31744 -0.001842 -0.003296 0.002412 +In 1.46487 7.3142 4.39527 -0.00432 0.002682 -0.000938 +In 1.46462 4.39146 7.31744 -0.003296 -0.001842 0.002412 +In 16.10039 13.17558 13.1683 0.002864 0.002566 0.001119 +In 13.17558 16.10039 13.1683 0.002566 0.002864 0.001119 +In 13.17894 13.17894 16.10306 0.002914 0.002914 0.000311 +In 16.10039 4.3857 4.39298 0.002864 -0.002566 -0.001119 +In 4.3857 16.10039 4.39298 -0.002566 0.002864 -0.001119 +In 4.38233 4.38233 16.10306 -0.002914 -0.002914 0.000311 +In 13.17894 4.38233 1.45821 0.002914 -0.002914 -0.000311 +In 13.17558 1.46088 4.39298 0.002566 -0.002864 -0.001119 +In 4.38233 13.17894 1.45821 -0.002914 0.002914 -0.000311 +In 1.46088 13.17558 4.39298 -0.002864 0.002566 -0.001119 +In 4.3857 1.46088 13.1683 -0.002566 -0.002864 0.001119 +In 1.46088 4.3857 13.1683 -0.002864 -0.002566 0.001119 +In 16.10042 16.10042 10.24428 0.001877 0.001877 0.001784 +In 16.11319 10.25028 16.10424 -0.000458 0.000561 -0.001775 +In 10.25028 16.11319 16.10424 0.000561 -0.000458 -0.001775 +In 16.11319 7.311 1.45703 -0.000458 -0.000561 0.001775 +In 16.10042 1.46085 7.317 0.001877 -0.001877 -0.001784 +In 7.311 16.11319 1.45703 -0.000561 -0.000458 0.001775 +In 1.46085 16.10042 7.317 -0.001877 0.001877 -0.001784 +In 7.311 1.44809 16.10424 -0.000561 0.000458 -0.001775 +In 1.44809 7.311 16.10424 0.000458 -0.000561 -0.001775 +In 10.25028 1.44809 1.45703 0.000561 0.000458 0.001775 +In 1.44809 10.25028 1.45703 0.000458 0.000561 0.001775 +In 1.46085 1.46085 10.24428 -0.001877 -0.001877 0.001784 +In 16.09887 16.09887 4.39167 -0.001333 -0.001333 0.001081 +In 16.09973 4.38637 16.09426 -0.001331 -0.000989 -0.002303 +In 16.09973 13.17491 1.46702 -0.001331 0.000989 0.002303 +In 4.38637 16.09973 16.09426 -0.000989 -0.001331 -0.002303 +In 13.17491 16.09973 1.46702 0.000989 -0.001331 0.002303 +In 16.09887 1.4624 13.16961 -0.001333 0.001333 -0.001081 +In 13.17491 1.46155 16.09426 0.000989 0.001331 -0.002303 +In 1.4624 16.09887 13.16961 0.001333 -0.001333 -0.001081 +In 1.46155 13.17491 16.09426 0.001331 0.000989 -0.002303 +In 4.38637 1.46155 1.46702 -0.000989 0.001331 0.002303 +In 1.46155 4.38637 1.46702 0.001331 -0.000989 0.002303 +In 1.4624 1.4624 4.39167 0.001333 0.001333 0.001081 +In 16.09903 16.09903 16.0981 -0.000887 -0.000887 -0.00251 +In 16.09903 1.46225 1.46318 -0.000887 0.000887 0.00251 +In 1.46225 16.09903 1.46318 0.000887 -0.000887 0.00251 +In 1.46225 1.46225 16.0981 0.000887 0.000887 -0.00251 +P 11.70281 11.70281 8.80329 -0.001717 -0.001717 0.002552 +P 11.76573 8.76897 11.782 -0.002796 0.003869 -0.001592 +P 8.76897 11.76573 11.782 0.003869 -0.002796 -0.001592 +P 11.76573 8.7923 5.77927 -0.002796 -0.003869 0.001592 +P 11.70281 5.85847 8.75799 -0.001717 0.001717 -0.002552 +P 8.7923 11.76573 5.77927 -0.003869 -0.002796 0.001592 +P 8.7923 5.79555 11.782 -0.003869 0.002796 -0.001592 +P 5.85847 11.70281 8.75799 0.001717 -0.001717 -0.002552 +P 5.79555 8.7923 11.782 0.002796 -0.003869 -0.001592 +P 8.76897 5.79555 5.77927 0.003869 0.002796 0.001592 +P 5.79555 8.76897 5.77927 0.002796 0.003869 0.001592 +P 5.85847 5.85847 8.80329 0.001717 0.001717 0.002552 +P 14.63374 8.78064 8.78064 -0.001689 0.0 -0.0 +P 8.78064 14.63374 8.78064 0.0 -0.001689 -0.0 +P 8.78064 8.78064 14.64349 0.0 0.0 0.002198 +P 8.78064 8.78064 2.91778 0.0 0.0 -0.002198 +P 8.78064 2.92754 8.78064 0.0 0.001689 -0.0 +P 2.92754 8.78064 8.78064 0.001689 -0.0 -0.0 +P 14.63599 11.70957 11.71011 0.00258 -8.3e-5 0.002928 +P 11.70957 14.63599 11.71011 -8.3e-5 0.00258 0.002928 +P 11.71446 11.71446 14.6465 0.001571 0.001571 0.00322 +P 14.62893 11.70633 5.86022 0.000328 0.002351 -0.003264 +P 11.70633 14.62893 5.86022 0.002351 0.000328 -0.003264 +P 14.62893 5.85495 11.70105 0.000328 -0.002351 0.003264 +P 11.71864 5.84263 14.65274 0.000403 -0.000403 2.4e-5 +P 5.85495 14.62893 11.70105 -0.002351 0.000328 0.003264 +P 5.84263 11.71864 14.65274 -0.000403 0.000403 2.4e-5 +P 14.63599 5.85171 5.85116 0.00258 8.3e-5 -0.002928 +P 11.71864 11.71864 2.90854 0.000403 0.000403 -2.4e-5 +P 11.70633 2.93234 11.70105 0.002351 -0.000328 0.003264 +P 5.85171 14.63599 5.85116 8.3e-5 0.00258 -0.002928 +P 5.84682 5.84682 14.6465 -0.001571 -0.001571 0.00322 +P 2.93234 11.70633 11.70105 -0.000328 0.002351 0.003264 +P 11.71446 5.84682 2.91478 0.001571 -0.001571 -0.00322 +P 11.70957 2.92528 5.85116 -8.3e-5 -0.00258 -0.002928 +P 5.84682 11.71446 2.91478 -0.001571 0.001571 -0.00322 +P 2.92528 11.70957 5.85116 -0.00258 -8.3e-5 -0.002928 +P 5.85171 2.92528 11.71011 8.3e-5 -0.00258 0.002928 +P 2.92528 5.85171 11.71011 -0.00258 8.3e-5 0.002928 +P 5.84263 5.84263 2.90854 -0.000403 -0.000403 -2.4e-5 +P 5.85495 2.93234 5.86022 -0.002351 -0.000328 -0.003264 +P 2.93234 5.85495 5.86022 -0.000328 -0.002351 -0.003264 +P 14.63998 14.63998 8.7796 0.002315 0.002315 -0.002689 +P 14.66104 8.77135 14.66095 0.003097 -0.000232 0.00236 +P 8.77135 14.66104 14.66095 -0.000232 0.003097 0.00236 +P 14.66104 8.78992 2.90033 0.003097 0.000232 -0.00236 +P 14.63998 2.92129 8.78168 0.002315 -0.002315 0.002689 +P 8.78992 14.66104 2.90033 0.000232 0.003097 -0.00236 +P 8.78992 2.90024 14.66095 0.000232 -0.003097 0.00236 +P 2.92129 14.63998 8.78168 -0.002315 0.002315 0.002689 +P 2.90024 8.78992 14.66095 -0.003097 0.000232 0.00236 +P 8.77135 2.90024 2.90033 -0.000232 -0.003097 -0.00236 +P 2.90024 8.77135 2.90033 -0.003097 -0.000232 -0.00236 +P 2.92129 2.92129 8.7796 -0.002315 -0.002315 -0.002689 +P -0.0 11.70695 8.78064 0.0 -0.000411 -0.0 +P -0.0 8.78064 11.70654 0.0 0.0 0.001521 +P 11.70695 -0.0 8.78064 -0.000411 0.0 -0.0 +P 8.78064 -0.0 11.70654 0.0 0.0 0.001521 +P 11.71098 8.78064 0.0 0.001742 -0.0 -0.0 +P 8.78064 11.71098 0.0 0.0 0.001742 -0.0 +P -0.0 8.78064 5.85474 0.0 0.0 -0.001521 +P -0.0 5.85433 8.78064 0.0 0.000411 -0.0 +P 8.78064 -0.0 5.85474 0.0 0.0 -0.001521 +P 5.85433 -0.0 8.78064 0.000411 0.0 -0.0 +P 8.78064 5.85029 0.0 0.0 -0.001742 -0.0 +P 5.85029 8.78064 0.0 -0.001742 0.0 -0.0 +P 14.63752 14.63752 14.63169 -0.000107 -0.000107 0.00152 +P 14.63585 14.63585 2.93037 -0.000384 -0.000384 -0.001197 +P 14.63585 2.92543 14.63091 -0.000384 0.000384 0.001197 +P 2.92543 14.63585 14.63091 0.000384 -0.000384 0.001197 +P 14.63752 2.92375 2.92959 -0.000107 0.000107 -0.00152 +P 2.92375 14.63752 2.92959 0.000107 -0.000107 -0.00152 +P 2.92375 2.92375 14.63169 0.000107 0.000107 0.00152 +P 2.92543 2.92543 2.93037 0.000384 0.000384 -0.001197 +P 0.00188 14.6361 11.70465 -0.000573 0.000723 0.002884 +P 0.00242 11.71168 14.62899 0.00035 0.002048 0.001761 +P 14.6361 0.00188 11.70465 0.000723 -0.000573 0.002884 +P 14.64416 11.71354 17.55814 0.000723 0.002689 9.8e-5 +P 11.71168 0.00242 14.62899 0.002048 0.00035 0.001761 +P 11.71354 14.64416 17.55814 0.002689 0.000723 9.8e-5 +P 17.5594 14.6361 5.85663 0.000573 0.000723 -0.002884 +P 14.6361 17.5594 5.85663 0.000723 0.000573 -0.002884 +P 17.55886 5.8496 14.62899 -0.00035 -0.002048 0.001761 +P 14.64416 5.84773 0.00314 0.000723 -0.002689 -9.8e-5 +P 17.55886 11.71168 2.93228 -0.00035 0.002048 -0.001761 +P 5.8496 17.55886 14.62899 -0.002048 -0.00035 0.001761 +P 5.84773 14.64416 0.00314 -0.002689 0.000723 -9.8e-5 +P 11.71168 17.55886 2.93228 0.002048 -0.00035 -0.001761 +P 17.5594 2.92517 11.70465 0.000573 -0.000723 0.002884 +P 11.71354 2.91711 0.00314 0.002689 -0.000723 -9.8e-5 +P 0.00242 5.8496 2.93228 0.00035 -0.002048 -0.001761 +P 2.92517 17.5594 11.70465 -0.000723 0.000573 0.002884 +P 0.00188 2.92517 5.85663 -0.000573 -0.000723 -0.002884 +P 2.91711 11.71354 0.00314 -0.000723 0.002689 -9.8e-5 +P 5.8496 0.00242 2.93228 -0.002048 0.00035 -0.001761 +P 2.92517 0.00188 5.85663 -0.000723 -0.000573 -0.002884 +P 5.84773 2.91711 17.55814 -0.002689 -0.000723 9.8e-5 +P 2.91711 5.84773 17.55814 -0.000723 -0.002689 9.8e-5 +P -0.0 -0.0 8.78064 0.0 0.0 -0.0 +P -0.0 8.78064 0.0 0.0 -0.0 -0.0 +P 8.78064 -0.0 0.0 0.0 -0.0 -0.0 +P -0.0 -0.0 14.63344 0.0 -0.0 0.00145 +P -0.0 14.63592 0.0 0.0 0.000219 -0.0 +P 14.63592 -0.0 0.0 0.000219 -0.0 -0.0 +P -0.0 -0.0 2.92784 0.0 0.0 -0.00145 +P -0.0 2.92536 0.0 0.0 -0.000219 -0.0 +P 2.92536 -0.0 0.0 -0.000219 -0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.0210456 stress="-6.73912 0.0 0.0 0.0 -6.73912 -0.0 0.0 -0.0 -8.46405" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +In 10.39191 10.39191 10.15403 0.193309 0.193309 0.237793 +In 10.39191 7.16937 7.40725 0.193309 -0.193309 -0.237793 +In 7.16937 10.39191 7.40725 -0.193309 0.193309 -0.237793 +In 7.16937 7.16937 10.15403 -0.193309 -0.193309 0.237793 +In 13.19374 10.2442 7.30006 -0.005225 -0.007888 -0.004197 +In 13.19374 7.31707 10.26122 -0.005225 0.007888 0.004197 +In 10.2442 13.19374 7.30006 -0.007888 -0.005225 -0.004197 +In 10.22574 7.33553 13.12756 0.007382 -0.007382 -0.00547 +In 7.31707 13.19374 10.26122 0.007888 -0.005225 0.004197 +In 7.33553 10.22574 13.12756 -0.007382 0.007382 -0.00547 +In 10.22574 10.22574 4.43371 0.007382 0.007382 0.00547 +In 10.2442 4.36753 10.26122 -0.007888 0.005225 0.004197 +In 4.36753 10.2442 10.26122 0.005225 -0.007888 0.004197 +In 7.33553 7.33553 4.43371 -0.007382 -0.007382 0.00547 +In 7.31707 4.36753 7.30006 0.007888 0.005225 -0.004197 +In 4.36753 7.31707 7.30006 0.005225 0.007888 -0.004197 +In 13.2429 13.2429 10.26054 0.006227 0.006227 0.020148 +In 13.17875 10.24391 13.16979 -0.005721 -0.006102 -0.004889 +In 10.24391 13.17875 13.16979 -0.006102 -0.005721 -0.004889 +In 13.17875 7.31737 4.39149 -0.005721 0.006102 0.004889 +In 13.2429 4.31837 7.30073 0.006227 -0.006227 -0.020148 +In 7.31737 13.17875 4.39149 0.006102 -0.005721 0.004889 +In 4.31837 13.2429 7.30073 -0.006227 0.006227 -0.020148 +In 7.31737 4.38253 13.16979 0.006102 0.005721 -0.004889 +In 4.38253 7.31737 13.16979 0.005721 0.006102 -0.004889 +In 10.24391 4.38253 4.39149 -0.006102 0.005721 0.004889 +In 4.38253 10.24391 4.39149 0.005721 -0.006102 0.004889 +In 4.31837 4.31837 10.26054 -0.006227 -0.006227 0.020148 +In 16.10084 10.24665 10.2448 -0.001338 -0.001703 0.003959 +In 10.24665 16.10084 10.2448 -0.001703 -0.001338 0.003959 +In 10.24243 10.24243 16.09237 -0.000606 -0.000606 -0.001656 +In 16.10084 7.31462 7.31647 -0.001338 0.001703 -0.003959 +In 13.16954 13.16954 4.38823 -0.001137 -0.001137 -0.001056 +In 13.16954 4.39174 13.17305 -0.001137 0.001137 0.001056 +In 7.31462 16.10084 7.31647 0.001703 -0.001338 -0.003959 +In 7.31885 7.31885 16.09237 0.000606 0.000606 -0.001656 +In 4.39174 13.16954 13.17305 0.001137 -0.001137 0.001056 +In 10.24243 7.31885 1.46891 -0.000606 0.000606 0.001656 +In 7.31885 10.24243 1.46891 0.000606 -0.000606 0.001656 +In 10.24665 1.46044 7.31647 -0.001703 0.001338 -0.003959 +In 7.31462 1.46044 10.2448 0.001703 0.001338 0.003959 +In 1.46044 10.24665 7.31647 0.001338 -0.001703 -0.003959 +In 1.46044 7.31462 10.2448 0.001338 0.001703 0.003959 +In 4.39174 4.39174 4.38823 0.001137 0.001137 -0.001056 +In 16.10596 13.17465 7.31092 -0.0012 -0.002577 -0.001016 +In 13.17465 16.10596 7.31092 -0.002577 -0.0012 -0.001016 +In 16.10858 7.31607 13.18297 -0.00161 0.002798 0.000659 +In 13.1577 7.3198 16.08615 0.000626 -0.00293 -0.000194 +In 7.31607 16.10858 13.18297 0.002798 -0.00161 0.000659 +In 7.3198 13.1577 16.08615 -0.00293 0.000626 -0.000194 +In 16.10858 10.2452 4.3783 -0.00161 -0.002798 -0.000659 +In 16.10596 4.38663 10.25036 -0.0012 0.002577 0.001016 +In 10.2452 16.10858 4.3783 -0.002798 -0.00161 -0.000659 +In 10.24147 4.40358 16.08615 0.00293 -0.000626 -0.000194 +In 4.38663 16.10596 10.25036 0.002577 -0.0012 0.001016 +In 4.40358 10.24147 16.08615 -0.000626 0.00293 -0.000194 +In 13.1577 10.24147 1.47512 0.000626 0.00293 0.000194 +In 10.24147 13.1577 1.47512 0.00293 0.000626 0.000194 +In 13.17465 1.45531 10.25036 -0.002577 0.0012 0.001016 +In 10.2452 1.45269 13.18297 -0.002798 0.00161 0.000659 +In 1.45531 13.17465 10.25036 0.0012 -0.002577 0.001016 +In 1.45269 10.2452 13.18297 0.00161 -0.002798 0.000659 +In 7.3198 4.40358 1.47512 -0.00293 -0.000626 0.000194 +In 7.31607 1.45269 4.3783 0.002798 0.00161 -0.000659 +In 4.40358 7.3198 1.47512 -0.000626 -0.00293 0.000194 +In 4.38663 1.45531 7.31092 0.002577 0.0012 -0.001016 +In 1.45269 7.31607 4.3783 0.00161 0.002798 -0.000659 +In 1.45531 4.38663 7.31092 0.0012 0.002577 -0.001016 +In 16.10305 13.17186 13.18542 -0.004566 -5.3e-5 -0.001854 +In 13.17186 16.10305 13.18542 -5.3e-5 -0.004566 -0.001854 +In 13.16593 13.16593 16.09875 -0.001329 -0.001329 -0.001585 +In 16.10305 4.38942 4.37585 -0.004566 5.3e-5 0.001854 +In 4.38942 16.10305 4.37585 5.3e-5 -0.004566 0.001854 +In 4.39534 4.39534 16.09875 0.001329 0.001329 -0.001585 +In 13.16593 4.39534 1.46253 -0.001329 0.001329 0.001585 +In 13.17186 1.45822 4.37585 -5.3e-5 0.004566 0.001854 +In 4.39534 13.16593 1.46253 0.001329 -0.001329 0.001585 +In 1.45822 13.17186 4.37585 0.004566 -5.3e-5 0.001854 +In 4.38942 1.45822 13.18542 5.3e-5 0.004566 -0.001854 +In 1.45822 4.38942 13.18542 0.004566 5.3e-5 -0.001854 +In 16.11489 16.11489 10.25423 -0.002473 -0.002473 0.012788 +In 16.09082 10.24484 16.10857 0.000183 -0.004055 -0.000692 +In 10.24484 16.09082 16.10857 -0.004055 0.000183 -0.000692 +In 16.09082 7.31644 1.45271 0.000183 0.004055 0.000692 +In 16.11489 1.44639 7.30705 -0.002473 0.002473 -0.012788 +In 7.31644 16.09082 1.45271 0.004055 0.000183 0.000692 +In 1.44639 16.11489 7.30705 0.002473 -0.002473 -0.012788 +In 7.31644 1.47046 16.10857 0.004055 -0.000183 -0.000692 +In 1.47046 7.31644 16.10857 -0.000183 0.004055 -0.000692 +In 10.24484 1.47046 1.45271 -0.004055 -0.000183 0.000692 +In 1.47046 10.24484 1.45271 -0.000183 -0.004055 0.000692 +In 1.44639 1.44639 10.25423 0.002473 0.002473 0.012788 +In 16.09504 16.09504 4.38204 0.001469 0.001469 -0.001321 +In 16.09354 4.39114 16.10368 0.000628 0.000385 0.000927 +In 16.09354 13.17013 1.4576 0.000628 -0.000385 -0.000927 +In 4.39114 16.09354 16.10368 0.000385 0.000628 0.000927 +In 13.17013 16.09354 1.4576 -0.000385 0.000628 -0.000927 +In 16.09504 1.46624 13.17924 0.001469 -0.001469 0.001321 +In 13.17013 1.46773 16.10368 -0.000385 -0.000628 0.000927 +In 1.46624 16.09504 13.17924 -0.001469 0.001469 0.001321 +In 1.46773 13.17013 16.10368 -0.000628 -0.000385 0.000927 +In 4.39114 1.46773 1.4576 0.000385 -0.000628 -0.000927 +In 1.46773 4.39114 1.4576 -0.000628 0.000385 -0.000927 +In 1.46624 1.46624 4.38204 -0.001469 -0.001469 -0.001321 +In 16.09818 16.09818 16.0996 -0.000711 -0.000711 0.000681 +In 16.09818 1.4631 1.46167 -0.000711 0.000711 -0.000681 +In 1.4631 16.09818 1.46167 0.000711 -0.000711 -0.000681 +In 1.4631 1.4631 16.0996 0.000711 0.000711 0.000681 +P 11.8355 11.8355 8.73161 -0.010998 -0.010998 -0.01363 +P 11.70877 8.80707 11.68045 0.008029 0.014462 -0.007388 +P 8.80707 11.70877 11.68045 0.014462 0.008029 -0.007388 +P 11.70877 8.7542 5.88082 0.008029 -0.014462 0.007388 +P 11.8355 5.72578 8.82967 -0.010998 0.010998 0.01363 +P 8.7542 11.70877 5.88082 -0.014462 0.008029 0.007388 +P 8.7542 5.8525 11.68045 -0.014462 -0.008029 -0.007388 +P 5.72578 11.8355 8.82967 0.010998 -0.010998 0.01363 +P 5.8525 8.7542 11.68045 -0.008029 -0.014462 -0.007388 +P 8.80707 5.8525 5.88082 0.014462 -0.008029 0.007388 +P 5.8525 8.80707 5.88082 -0.008029 0.014462 0.007388 +P 5.72578 5.72578 8.73161 0.010998 0.010998 -0.01363 +P 14.64105 8.78064 8.78064 -0.00091 -0.0 -0.0 +P 8.78064 14.64105 8.78064 0.0 -0.00091 -0.0 +P 8.78064 8.78064 14.62384 0.0 -0.0 0.002613 +P 8.78064 8.78064 2.93743 0.0 -0.0 -0.002613 +P 8.78064 2.92022 8.78064 0.0 0.00091 -0.0 +P 2.92022 8.78064 8.78064 0.00091 -0.0 -0.0 +P 14.64548 11.71423 11.71356 -0.000214 0.002845 -0.003983 +P 11.71423 14.64548 11.71356 0.002845 -0.000214 -0.003983 +P 11.7055 11.7055 14.62754 0.001434 0.001434 -0.001201 +P 14.65132 11.71123 5.83789 0.000218 0.004985 0.00202 +P 11.71123 14.65132 5.83789 0.004985 0.000218 0.00202 +P 14.65132 5.85004 11.72339 0.000218 -0.004985 -0.00202 +P 11.69126 5.87002 14.60715 -0.002871 0.002871 -0.000194 +P 5.85004 14.65132 11.72339 -0.004985 0.000218 -0.00202 +P 5.87002 11.69126 14.60715 0.002871 -0.002871 -0.000194 +P 14.64548 5.84705 5.84771 -0.000214 -0.002845 0.003983 +P 11.69126 11.69126 2.95412 -0.002871 -0.002871 0.000194 +P 11.71123 2.90996 11.72339 0.004985 -0.000218 -0.00202 +P 5.84705 14.64548 5.84771 -0.002845 -0.000214 0.003983 +P 5.85578 5.85578 14.62754 -0.001434 -0.001434 -0.001201 +P 2.90996 11.71123 11.72339 -0.000218 0.004985 -0.00202 +P 11.7055 5.85578 2.93374 0.001434 -0.001434 0.001201 +P 11.71423 2.91579 5.84771 0.002845 0.000214 0.003983 +P 5.85578 11.7055 2.93374 -0.001434 0.001434 0.001201 +P 2.91579 11.71423 5.84771 0.000214 0.002845 0.003983 +P 5.84705 2.91579 11.71356 -0.002845 0.000214 -0.003983 +P 2.91579 5.84705 11.71356 0.000214 -0.002845 -0.003983 +P 5.87002 5.87002 2.95412 0.002871 0.002871 0.000194 +P 5.85004 2.90996 5.83789 -0.004985 -0.000218 0.00202 +P 2.90996 5.85004 5.83789 -0.000218 -0.004985 0.00202 +P 14.67654 14.67654 8.76678 -0.003144 -0.003144 -0.007988 +P 14.63797 8.78009 14.63798 0.000362 0.002819 -0.000466 +P 8.78009 14.63797 14.63798 0.002819 0.000362 -0.000466 +P 14.63797 8.78118 2.92329 0.000362 -0.002819 0.000466 +P 14.67654 2.88473 8.7945 -0.003144 0.003144 0.007988 +P 8.78118 14.63797 2.92329 -0.002819 0.000362 0.000466 +P 8.78118 2.9233 14.63798 -0.002819 -0.000362 -0.000466 +P 2.88473 14.67654 8.7945 0.003144 -0.003144 0.007988 +P 2.9233 8.78118 14.63798 -0.000362 -0.002819 -0.000466 +P 8.78009 2.9233 2.92329 0.002819 -0.000362 0.000466 +P 2.9233 8.78009 2.92329 -0.000362 0.002819 0.000466 +P 2.88473 2.88473 8.76678 0.003144 0.003144 -0.007988 +P 0.0 11.71068 8.78064 0.0 0.001669 -0.0 +P 0.0 8.78064 11.71101 0.0 -0.0 -0.00056 +P 11.71068 0.0 8.78064 0.001669 -0.0 -0.0 +P 8.78064 0.0 11.71101 0.0 -0.0 -0.00056 +P 11.70249 8.78064 0.0 -0.000872 -0.0 -0.0 +P 8.78064 11.70249 0.0 0.0 -0.000872 -0.0 +P 0.0 8.78064 5.85026 0.0 -0.0 0.00056 +P 0.0 5.85059 8.78064 0.0 -0.001669 -0.0 +P 8.78064 0.0 5.85026 0.0 -0.0 0.00056 +P 5.85059 0.0 8.78064 -0.001669 -0.0 -0.0 +P 8.78064 5.85879 0.0 0.0 0.000872 -0.0 +P 5.85879 8.78064 0.0 0.000872 -0.0 -0.0 +P 14.63214 14.63214 14.64268 0.000424 0.000424 -0.000118 +P 14.63135 14.63135 2.92125 0.00024 0.00024 0.001248 +P 14.63135 2.92992 14.64002 0.00024 -0.00024 -0.001248 +P 2.92992 14.63135 14.64002 -0.00024 0.00024 -0.001248 +P 14.63214 2.92913 2.9186 0.000424 -0.000424 0.000118 +P 2.92913 14.63214 2.9186 -0.000424 0.000424 0.000118 +P 2.92913 2.92913 14.64268 -0.000424 -0.000424 -0.000118 +P 2.92992 2.92992 2.92125 -0.00024 -0.00024 0.001248 +P 17.55947 14.63648 11.7192 -0.001064 0.003355 -0.001475 +P 17.55733 11.70707 14.6509 0.000521 0.000744 -0.002002 +P 14.63648 17.55947 11.7192 0.003355 -0.001064 -0.001475 +P 14.62197 11.70349 0.00758 -0.001012 -0.000944 0.001751 +P 11.70707 17.55733 14.6509 0.000744 0.000521 -0.002002 +P 11.70349 14.62197 0.00758 -0.000944 -0.001012 0.001751 +P 0.00181 14.63648 5.84207 0.001064 0.003355 0.001475 +P 14.63648 0.00181 5.84207 0.003355 0.001064 0.001475 +P 0.00394 5.8542 14.6509 -0.000521 -0.000744 -0.002002 +P 14.62197 5.85779 17.5537 -0.001012 0.000944 -0.001751 +P 0.00394 11.70707 2.91037 -0.000521 0.000744 0.002002 +P 5.8542 0.00394 14.6509 -0.000744 -0.000521 -0.002002 +P 5.85779 14.62197 17.5537 0.000944 -0.001012 -0.001751 +P 11.70707 0.00394 2.91037 0.000744 -0.000521 0.002002 +P 0.00181 2.92479 11.7192 0.001064 -0.003355 -0.001475 +P 11.70349 2.9393 17.5537 -0.000944 0.001012 -0.001751 +P 17.55733 5.8542 2.91037 0.000521 -0.000744 0.002002 +P 2.92479 0.00181 11.7192 -0.003355 0.001064 -0.001475 +P 17.55947 2.92479 5.84207 -0.001064 -0.003355 0.001475 +P 2.9393 11.70349 17.5537 0.001012 -0.000944 -0.001751 +P 5.8542 17.55733 2.91037 -0.000744 0.000521 0.002002 +P 2.92479 17.55947 5.84207 -0.003355 -0.001064 0.001475 +P 5.85779 2.9393 0.00758 0.000944 0.001012 0.001751 +P 2.9393 5.85779 0.00758 0.001012 0.000944 0.001751 +P 0.0 0.0 8.78064 0.0 -0.0 -0.0 +P 0.0 8.78064 0.0 0.0 -0.0 -0.0 +P 8.78064 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 14.63758 0.0 -0.0 -0.000847 +P 0.0 14.63374 0.0 0.0 0.000926 -0.0 +P 14.63374 0.0 0.0 0.000926 -0.0 -0.0 +P 0.0 0.0 2.92369 0.0 -0.0 0.000847 +P 0.0 2.92753 0.0 0.0 -0.000926 -0.0 +P 2.92753 0.0 0.0 -0.000926 -0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.03964011 stress="-6.75556 0.0 0.0 0.0 -6.75556 0.0 0.0 0.0 -8.42411" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 +In 10.40123 10.40123 10.1655 0.097902 0.097902 0.148196 +In 10.40123 7.16004 7.39578 0.097902 -0.097902 -0.148196 +In 7.16004 10.40123 7.39578 -0.097902 0.097902 -0.148196 +In 7.16004 7.16004 10.1655 -0.097902 -0.097902 0.148196 +In 13.19349 10.24382 7.29985 0.00051 -0.007985 0.000844 +In 13.19349 7.31745 10.26142 0.00051 0.007985 -0.000844 +In 10.24382 13.19349 7.29985 -0.007985 0.00051 0.000844 +In 10.2261 7.33517 13.1273 0.001109 -0.001109 -0.002848 +In 7.31745 13.19349 10.26142 0.007985 0.00051 -0.000844 +In 7.33517 10.2261 13.1273 -0.001109 0.001109 -0.002848 +In 10.2261 10.2261 4.43398 0.001109 0.001109 0.002848 +In 10.24382 4.36779 10.26142 -0.007985 -0.00051 -0.000844 +In 4.36779 10.24382 10.26142 -0.00051 -0.007985 -0.000844 +In 7.33517 7.33517 4.43398 -0.001109 -0.001109 0.002848 +In 7.31745 4.36779 7.29985 0.007985 -0.00051 0.000844 +In 4.36779 7.31745 7.29985 -0.00051 0.007985 0.000844 +In 13.2432 13.2432 10.26151 0.00409 0.00409 0.001759 +In 13.17847 10.24361 13.16955 0.000934 -0.004676 0.001919 +In 10.24361 13.17847 13.16955 -0.004676 0.000934 0.001919 +In 13.17847 7.31766 4.39173 0.000934 0.004676 -0.001919 +In 13.2432 4.31807 7.29976 0.00409 -0.00409 -0.001759 +In 7.31766 13.17847 4.39173 0.004676 0.000934 -0.001919 +In 4.31807 13.2432 7.29976 -0.00409 0.00409 -0.001759 +In 7.31766 4.3828 13.16955 0.004676 -0.000934 0.001919 +In 4.3828 7.31766 13.16955 -0.000934 0.004676 0.001919 +In 10.24361 4.3828 4.39173 -0.004676 -0.000934 -0.001919 +In 4.3828 10.24361 4.39173 -0.000934 -0.004676 -0.001919 +In 4.31807 4.31807 10.26151 -0.00409 -0.00409 0.001759 +In 16.10077 10.24657 10.24499 -0.000104 -0.000323 0.00123 +In 10.24657 16.10077 10.24499 -0.000323 -0.000104 0.00123 +In 10.2424 10.2424 16.09229 0.00054 0.00054 -0.000864 +In 16.10077 7.31471 7.31628 -0.000104 0.000323 -0.00123 +In 13.16948 13.16948 4.38818 -9.0e-6 -9.0e-6 -0.001915 +In 13.16948 4.39179 13.1731 -9.0e-6 9.0e-6 0.001915 +In 7.31471 16.10077 7.31628 0.000323 -0.000104 -0.00123 +In 7.31888 7.31888 16.09229 -0.00054 -0.00054 -0.000864 +In 4.39179 13.16948 13.1731 9.0e-6 -9.0e-6 0.001915 +In 10.2424 7.31888 1.46899 0.00054 -0.00054 0.000864 +In 7.31888 10.2424 1.46899 -0.00054 0.00054 0.000864 +In 10.24657 1.4605 7.31628 -0.000323 0.000104 -0.00123 +In 7.31471 1.4605 10.24499 0.000323 0.000104 0.00123 +In 1.4605 10.24657 7.31628 0.000104 -0.000323 -0.00123 +In 1.4605 7.31471 10.24499 0.000104 0.000323 0.00123 +In 4.39179 4.39179 4.38818 9.0e-6 9.0e-6 -0.001915 +In 16.1059 13.17452 7.31087 0.00048 0.000122 0.000591 +In 13.17452 16.1059 7.31087 0.000122 0.00048 0.000591 +In 16.10851 7.31621 13.18301 -0.001817 0.001674 0.001129 +In 13.15773 7.31966 16.08614 0.001577 -9.0e-6 -0.000126 +In 7.31621 16.10851 13.18301 0.001674 -0.001817 0.001129 +In 7.31966 13.15773 16.08614 -9.0e-6 0.001577 -0.000126 +In 16.10851 10.24507 4.37827 -0.001817 -0.001674 -0.001129 +In 16.1059 4.38675 10.25041 0.00048 -0.000122 -0.000591 +In 10.24507 16.10851 4.37827 -0.001674 -0.001817 -0.001129 +In 10.24162 4.40355 16.08614 9.0e-6 -0.001577 -0.000126 +In 4.38675 16.1059 10.25041 -0.000122 0.00048 -0.000591 +In 4.40355 10.24162 16.08614 -0.001577 9.0e-6 -0.000126 +In 13.15773 10.24162 1.47513 0.001577 9.0e-6 0.000126 +In 10.24162 13.15773 1.47513 9.0e-6 0.001577 0.000126 +In 13.17452 1.45537 10.25041 0.000122 -0.00048 -0.000591 +In 10.24507 1.45277 13.18301 -0.001674 0.001817 0.001129 +In 1.45537 13.17452 10.25041 -0.00048 0.000122 -0.000591 +In 1.45277 10.24507 13.18301 0.001817 -0.001674 0.001129 +In 7.31966 4.40355 1.47513 -9.0e-6 -0.001577 0.000126 +In 7.31621 1.45277 4.37827 0.001674 0.001817 -0.001129 +In 4.40355 7.31966 1.47513 -0.001577 -9.0e-6 0.000126 +In 4.38675 1.45537 7.31087 -0.000122 -0.00048 0.000591 +In 1.45277 7.31621 4.37827 0.001817 0.001674 -0.001129 +In 1.45537 4.38675 7.31087 -0.00048 -0.000122 0.000591 +In 16.10283 13.17185 13.18533 -0.001874 0.000865 -0.000915 +In 13.17185 16.10283 13.18533 0.000865 -0.001874 -0.000915 +In 13.16587 13.16587 16.09867 -0.000405 -0.000405 -0.000458 +In 16.10283 4.38942 4.37594 -0.001874 -0.000865 0.000915 +In 4.38942 16.10283 4.37594 -0.000865 -0.001874 0.000915 +In 4.39541 4.39541 16.09867 0.000405 0.000405 -0.000458 +In 13.16587 4.39541 1.4626 -0.000405 0.000405 0.000458 +In 13.17185 1.45844 4.37594 0.000865 0.001874 0.000915 +In 4.39541 13.16587 1.4626 0.000405 -0.000405 0.000458 +In 1.45844 13.17185 4.37594 0.001874 0.000865 0.000915 +In 4.38942 1.45844 13.18533 -0.000865 0.001874 -0.000915 +In 1.45844 4.38942 13.18533 0.001874 -0.000865 -0.000915 +In 16.11477 16.11477 10.25484 -0.001705 -0.001705 0.002267 +In 16.09083 10.24464 16.10853 0.000677 -0.00325 -0.000243 +In 10.24464 16.09083 16.10853 -0.00325 0.000677 -0.000243 +In 16.09083 7.31663 1.45274 0.000677 0.00325 0.000243 +In 16.11477 1.44651 7.30643 -0.001705 0.001705 -0.002267 +In 7.31663 16.09083 1.45274 0.00325 0.000677 0.000243 +In 1.44651 16.11477 7.30643 0.001705 -0.001705 -0.002267 +In 7.31663 1.47045 16.10853 0.00325 -0.000677 -0.000243 +In 1.47045 7.31663 16.10853 -0.000677 0.00325 -0.000243 +In 10.24464 1.47045 1.45274 -0.00325 -0.000677 0.000243 +In 1.47045 10.24464 1.45274 -0.000677 -0.00325 0.000243 +In 1.44651 1.44651 10.25484 0.001705 0.001705 0.002267 +In 16.09511 16.09511 4.38197 0.000983 0.000983 -0.000846 +In 16.09357 4.39116 16.10372 0.000394 0.000126 0.000203 +In 16.09357 13.17011 1.45755 0.000394 -0.000126 -0.000203 +In 4.39116 16.09357 16.10372 0.000126 0.000394 0.000203 +In 13.17011 16.09357 1.45755 -0.000126 0.000394 -0.000203 +In 16.09511 1.46617 13.1793 0.000983 -0.000983 0.000846 +In 13.17011 1.4677 16.10372 -0.000126 -0.000394 0.000203 +In 1.46617 16.09511 13.1793 -0.000983 0.000983 0.000846 +In 1.4677 13.17011 16.10372 -0.000394 -0.000126 0.000203 +In 4.39116 1.4677 1.45755 0.000126 -0.000394 -0.000203 +In 1.4677 4.39116 1.45755 -0.000394 0.000126 -0.000203 +In 1.46617 1.46617 4.38197 -0.000983 -0.000983 -0.000846 +In 16.09814 16.09814 16.09964 -0.000203 -0.000203 0.000168 +In 16.09814 1.46313 1.46164 -0.000203 0.000203 -0.000168 +In 1.46313 16.09814 1.46164 0.000203 -0.000203 -0.000168 +In 1.46313 1.46313 16.09964 0.000203 0.000203 0.000168 +P 11.83497 11.83497 8.73095 0.017429 0.017429 -0.017523 +P 11.70916 8.80777 11.6801 0.017738 -0.001575 0.014159 +P 8.80777 11.70916 11.6801 -0.001575 0.017738 0.014159 +P 11.70916 8.75351 5.88118 0.017738 0.001575 -0.014159 +P 11.83497 5.72631 8.83033 0.017429 -0.017429 0.017523 +P 8.75351 11.70916 5.88118 0.001575 0.017738 -0.014159 +P 8.75351 5.85212 11.6801 0.001575 -0.017738 0.014159 +P 5.72631 11.83497 8.83033 -0.017429 0.017429 0.017523 +P 5.85212 8.75351 11.6801 -0.017738 0.001575 0.014159 +P 8.80777 5.85212 5.88118 -0.001575 -0.017738 -0.014159 +P 5.85212 8.80777 5.88118 -0.017738 -0.001575 -0.014159 +P 5.72631 5.72631 8.73095 -0.017429 -0.017429 -0.017523 +P 14.64101 8.78064 8.78064 -0.001361 0.0 -0.0 +P 8.78064 14.64101 8.78064 0.0 -0.001361 -0.0 +P 8.78064 8.78064 14.62397 0.0 0.0 -0.004846 +P 8.78064 8.78064 2.93731 0.0 0.0 0.004846 +P 8.78064 2.92027 8.78064 0.0 0.001361 -0.0 +P 2.92027 8.78064 8.78064 0.001361 0.0 -0.0 +P 14.64547 11.71436 11.71337 -0.001056 -0.001395 -0.000452 +P 11.71436 14.64547 11.71337 -0.001395 -0.001056 -0.000452 +P 11.70557 11.70557 14.62748 0.000174 0.000174 -0.002848 +P 14.65133 11.71147 5.83798 -0.003414 -0.000139 0.00126 +P 11.71147 14.65133 5.83798 -0.000139 -0.003414 0.00126 +P 14.65133 5.8498 11.72329 -0.003414 0.000139 -0.00126 +P 11.69112 5.87016 14.60714 -0.001687 0.001687 -0.00265 +P 5.8498 14.65133 11.72329 0.000139 -0.003414 -0.00126 +P 5.87016 11.69112 14.60714 0.001687 -0.001687 -0.00265 +P 14.64547 5.84691 5.8479 -0.001056 0.001395 0.000452 +P 11.69112 11.69112 2.95413 -0.001687 -0.001687 0.00265 +P 11.71147 2.90995 11.72329 -0.000139 0.003414 -0.00126 +P 5.84691 14.64547 5.8479 0.001395 -0.001056 0.000452 +P 5.85571 5.85571 14.62748 -0.000174 -0.000174 -0.002848 +P 2.90995 11.71147 11.72329 0.003414 -0.000139 -0.00126 +P 11.70557 5.85571 2.9338 0.000174 -0.000174 0.002848 +P 11.71436 2.9158 5.8479 -0.001395 0.001056 0.000452 +P 5.85571 11.70557 2.9338 -0.000174 0.000174 0.002848 +P 2.9158 11.71436 5.8479 0.001056 -0.001395 0.000452 +P 5.84691 2.9158 11.71337 0.001395 0.001056 -0.000452 +P 2.9158 5.84691 11.71337 0.001056 0.001395 -0.000452 +P 5.87016 5.87016 2.95413 0.001687 0.001687 0.00265 +P 5.8498 2.90995 5.83798 0.000139 0.003414 0.00126 +P 2.90995 5.8498 5.83798 0.003414 0.000139 0.00126 +P 14.67639 14.67639 8.76639 -0.000679 -0.000679 -0.002171 +P 14.63799 8.78023 14.63796 -0.000205 0.002292 0.00012 +P 8.78023 14.63799 14.63796 0.002292 -0.000205 0.00012 +P 14.63799 8.78105 2.92332 -0.000205 -0.002292 -0.00012 +P 14.67639 2.88488 8.79488 -0.000679 0.000679 0.002171 +P 8.78105 14.63799 2.92332 -0.002292 -0.000205 -0.00012 +P 8.78105 2.92329 14.63796 -0.002292 0.000205 0.00012 +P 2.88488 14.67639 8.79488 0.000679 -0.000679 0.002171 +P 2.92329 8.78105 14.63796 0.000205 -0.002292 0.00012 +P 8.78023 2.92329 2.92332 0.002292 0.000205 -0.00012 +P 2.92329 8.78023 2.92332 0.000205 0.002292 -0.00012 +P 2.88488 2.88488 8.76639 0.000679 0.000679 -0.002171 +P 0.0 11.71076 8.78064 0.0 -0.001027 -0.0 +P 0.0 8.78064 11.71099 0.0 0.0 4.3e-5 +P 11.71076 -0.0 8.78064 -0.001027 0.0 -0.0 +P 8.78064 -0.0 11.71099 0.0 0.0 4.3e-5 +P 11.70244 8.78064 -0.0 -0.00049 0.0 -0.0 +P 8.78064 11.70244 -0.0 0.0 -0.00049 -0.0 +P 0.0 8.78064 5.85029 0.0 0.0 -4.3e-5 +P 0.0 5.85051 8.78064 0.0 0.001027 -0.0 +P 8.78064 -0.0 5.85029 0.0 0.0 -4.3e-5 +P 5.85051 -0.0 8.78064 0.001027 0.0 -0.0 +P 8.78064 5.85883 -0.0 0.0 0.00049 -0.0 +P 5.85883 8.78064 -0.0 0.00049 0.0 -0.0 +P 14.63216 14.63216 14.64267 -0.000295 -0.000295 0.000272 +P 14.63136 14.63136 2.92131 -4.1e-5 -4.1e-5 0.000639 +P 14.63136 2.92991 14.63996 -4.1e-5 4.1e-5 -0.000639 +P 2.92991 14.63136 14.63996 4.1e-5 -4.1e-5 -0.000639 +P 14.63216 2.92911 2.9186 -0.000295 0.000295 -0.000272 +P 2.92911 14.63216 2.9186 0.000295 -0.000295 -0.000272 +P 2.92911 2.92911 14.64267 0.000295 0.000295 0.000272 +P 2.92991 2.92991 2.92131 4.1e-5 4.1e-5 0.000639 +P 17.55942 14.63664 11.71913 0.000283 -0.000462 0.000918 +P 17.55736 11.70711 14.6508 -0.000467 0.000316 -0.002109 +P 14.63664 17.55942 11.71913 -0.000462 0.000283 0.000918 +P 14.62192 11.70344 0.00766 -0.000574 -0.000345 0.000325 +P 11.70711 17.55736 14.6508 0.000316 -0.000467 -0.002109 +P 11.70344 14.62192 0.00766 -0.000345 -0.000574 0.000325 +P 0.00186 14.63664 5.84214 -0.000283 -0.000462 -0.000918 +P 14.63664 0.00186 5.84214 -0.000462 -0.000283 -0.000918 +P 0.00392 5.85417 14.6508 0.000467 -0.000316 -0.002109 +P 14.62192 5.85783 17.55361 -0.000574 0.000345 -0.000325 +P 0.00392 11.70711 2.91047 0.000467 0.000316 0.002109 +P 5.85417 0.00392 14.6508 -0.000316 0.000467 -0.002109 +P 5.85783 14.62192 17.55361 0.000345 -0.000574 -0.000325 +P 11.70711 0.00392 2.91047 0.000316 0.000467 0.002109 +P 0.00186 2.92463 11.71913 -0.000283 0.000462 0.000918 +P 11.70344 2.93935 17.55361 -0.000345 0.000574 -0.000325 +P 17.55736 5.85417 2.91047 -0.000467 -0.000316 0.002109 +P 2.92463 0.00186 11.71913 0.000462 -0.000283 0.000918 +P 17.55942 2.92463 5.84214 0.000283 0.000462 -0.000918 +P 2.93935 11.70344 17.55361 0.000574 -0.000345 -0.000325 +P 5.85417 17.55736 2.91047 -0.000316 -0.000467 0.002109 +P 2.92463 17.55942 5.84214 0.000462 0.000283 -0.000918 +P 5.85783 2.93935 0.00766 0.000345 0.000574 0.000325 +P 2.93935 5.85783 0.00766 0.000574 0.000345 0.000325 +P 0.0 -0.0 8.78064 0.0 0.0 -0.0 +P 0.0 8.78064 -0.0 0.0 0.0 -0.0 +P 8.78064 -0.0 -0.0 0.0 0.0 -0.0 +P 0.0 -0.0 14.63754 0.0 0.0 0.000747 +P 0.0 14.63379 -0.0 0.0 0.000413 -0.0 +P 14.63379 -0.0 -0.0 0.000413 0.0 -0.0 +P 0.0 -0.0 2.92373 0.0 0.0 -0.000747 +P 0.0 2.92749 -0.0 0.0 -0.000413 -0.0 +P 2.92749 -0.0 -0.0 -0.000413 0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04662704 stress="-6.77159 0.0 -0.0 0.0 -6.77159 -0.0 -0.0 -0.0 -8.37724" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 +In 10.41252 10.41252 10.17938 -0.010935 -0.010935 0.045974 +In 10.41252 7.14876 7.38189 -0.010935 0.010935 -0.045974 +In 7.14876 10.41252 7.38189 0.010935 -0.010935 -0.045974 +In 7.14876 7.14876 10.17938 0.010935 0.010935 0.045974 +In 13.19318 10.24336 7.29961 0.007554 -0.007821 0.007161 +In 13.19318 7.31791 10.26167 0.007554 0.007821 -0.007161 +In 10.24336 13.19318 7.29961 -0.007821 0.007554 0.007161 +In 10.22653 7.33474 13.12698 -0.006816 0.006816 0.000391 +In 7.31791 13.19318 10.26167 0.007821 0.007554 -0.007161 +In 7.33474 10.22653 13.12698 0.006816 -0.006816 0.000391 +In 10.22653 10.22653 4.4343 -0.006816 -0.006816 -0.000391 +In 10.24336 4.36809 10.26167 -0.007821 -0.007554 -0.007161 +In 4.36809 10.24336 10.26167 -0.007554 -0.007821 -0.007161 +In 7.33474 7.33474 4.4343 0.006816 0.006816 -0.000391 +In 7.31791 4.36809 7.29961 0.007821 -0.007554 0.007161 +In 4.36809 7.31791 7.29961 -0.007554 0.007821 0.007161 +In 13.24357 13.24357 10.26269 0.001775 0.001775 -0.020231 +In 13.17814 10.24326 13.16926 0.009083 -0.003083 0.010221 +In 10.24326 13.17814 13.16926 -0.003083 0.009083 0.010221 +In 13.17814 7.31802 4.39201 0.009083 0.003083 -0.010221 +In 13.24357 4.31771 7.29859 0.001775 -0.001775 0.020231 +In 7.31802 13.17814 4.39201 0.003083 0.009083 -0.010221 +In 4.31771 13.24357 7.29859 -0.001775 0.001775 0.020231 +In 7.31802 4.38314 13.16926 0.003083 -0.009083 0.010221 +In 4.38314 7.31802 13.16926 -0.009083 0.003083 0.010221 +In 10.24326 4.38314 4.39201 -0.003083 -0.009083 -0.010221 +In 4.38314 10.24326 4.39201 -0.009083 -0.003083 -0.010221 +In 4.31771 4.31771 10.26269 -0.001775 -0.001775 -0.020231 +In 16.1007 10.24647 10.24523 0.001365 0.001315 -0.002178 +In 10.24647 16.1007 10.24523 0.001315 0.001365 -0.002178 +In 10.24236 10.24236 16.09219 0.001886 0.001886 4.7e-5 +In 16.1007 7.31481 7.31605 0.001365 -0.001315 0.002178 +In 13.16942 13.16942 4.38811 0.001374 0.001374 -0.003023 +In 13.16942 4.39186 13.17316 0.001374 -0.001374 0.003023 +In 7.31481 16.1007 7.31605 -0.001315 0.001365 0.002178 +In 7.31891 7.31891 16.09219 -0.001886 -0.001886 4.7e-5 +In 4.39186 13.16942 13.17316 -0.001374 0.001374 0.003023 +In 10.24236 7.31891 1.46908 0.001886 -0.001886 -4.7e-5 +In 7.31891 10.24236 1.46908 -0.001886 0.001886 -4.7e-5 +In 10.24647 1.46058 7.31605 0.001315 -0.001365 0.002178 +In 7.31481 1.46058 10.24523 -0.001315 -0.001365 -0.002178 +In 1.46058 10.24647 7.31605 -0.001365 0.001315 0.002178 +In 1.46058 7.31481 10.24523 -0.001365 -0.001315 -0.002178 +In 4.39186 4.39186 4.38811 -0.001374 -0.001374 -0.003023 +In 16.10583 13.17437 7.31081 0.00252 0.003435 0.002544 +In 13.17437 16.10583 7.31081 0.003435 0.00252 0.002544 +In 16.10841 7.31637 13.18304 -0.002056 0.000309 0.001717 +In 13.15777 7.31949 16.08613 0.002785 0.003577 -4.6e-5 +In 7.31637 16.10841 13.18304 0.000309 -0.002056 0.001717 +In 7.31949 13.15777 16.08613 0.003577 0.002785 -4.6e-5 +In 16.10841 10.24491 4.37823 -0.002056 -0.000309 -0.001717 +In 16.10583 4.3869 10.25046 0.00252 -0.003435 -0.002544 +In 10.24491 16.10841 4.37823 -0.000309 -0.002056 -0.001717 +In 10.24179 4.40351 16.08613 -0.003577 -0.002785 -4.6e-5 +In 4.3869 16.10583 10.25046 -0.003435 0.00252 -0.002544 +In 4.40351 10.24179 16.08613 -0.002785 -0.003577 -4.6e-5 +In 13.15777 10.24179 1.47515 0.002785 -0.003577 4.6e-5 +In 10.24179 13.15777 1.47515 -0.003577 0.002785 4.6e-5 +In 13.17437 1.45544 10.25046 0.003435 -0.00252 -0.002544 +In 10.24491 1.45286 13.18304 -0.000309 0.002056 0.001717 +In 1.45544 13.17437 10.25046 -0.00252 0.003435 -0.002544 +In 1.45286 10.24491 13.18304 0.002056 -0.000309 0.001717 +In 7.31949 4.40351 1.47515 0.003577 -0.002785 4.6e-5 +In 7.31637 1.45286 4.37823 0.000309 0.002056 -0.001717 +In 4.40351 7.31949 1.47515 -0.002785 0.003577 4.6e-5 +In 4.3869 1.45544 7.31081 -0.003435 -0.00252 0.002544 +In 1.45286 7.31637 4.37823 0.002056 0.000309 -0.001717 +In 1.45544 4.3869 7.31081 -0.00252 -0.003435 0.002544 +In 16.10257 13.17185 13.18522 0.001375 0.001969 0.000203 +In 13.17185 16.10257 13.18522 0.001969 0.001375 0.000203 +In 13.16579 13.16579 16.09858 0.000673 0.000673 0.000873 +In 16.10257 4.38943 4.37605 0.001375 -0.001969 -0.000203 +In 4.38943 16.10257 4.37605 -0.001969 0.001375 -0.000203 +In 4.39549 4.39549 16.09858 -0.000673 -0.000673 0.000873 +In 13.16579 4.39549 1.46269 0.000673 -0.000673 -0.000873 +In 13.17185 1.45871 4.37605 0.001969 -0.001375 -0.000203 +In 4.39549 13.16579 1.46269 -0.000673 0.000673 -0.000873 +In 1.45871 13.17185 4.37605 -0.001375 0.001969 -0.000203 +In 4.38943 1.45871 13.18522 -0.001969 -0.001375 0.000203 +In 1.45871 4.38943 13.18522 -0.001375 -0.001969 0.000203 +In 16.11462 16.11462 10.25559 -0.000699 -0.000699 -0.010609 +In 16.09084 10.2444 16.10849 0.001231 -0.002136 0.000227 +In 10.2444 16.09084 16.10849 -0.002136 0.001231 0.000227 +In 16.09084 7.31687 1.45278 0.001231 0.002136 -0.000227 +In 16.11462 1.44665 7.30569 -0.000699 0.000699 0.010609 +In 7.31687 16.09084 1.45278 0.002136 0.001231 -0.000227 +In 1.44665 16.11462 7.30569 0.000699 -0.000699 0.010609 +In 7.31687 1.47044 16.10849 0.002136 -0.001231 0.000227 +In 1.47044 7.31687 16.10849 -0.001231 0.002136 0.000227 +In 10.2444 1.47044 1.45278 -0.002136 -0.001231 -0.000227 +In 1.47044 10.2444 1.45278 -0.001231 -0.002136 -0.000227 +In 1.44665 1.44665 10.25559 0.000699 0.000699 -0.010609 +In 16.0952 16.0952 4.3819 0.00041 0.00041 -0.000237 +In 16.09361 4.39118 16.10377 0.000105 -0.000165 -0.000686 +In 16.09361 13.17009 1.4575 0.000105 0.000165 0.000686 +In 4.39118 16.09361 16.10377 -0.000165 0.000105 -0.000686 +In 13.17009 16.09361 1.4575 0.000165 0.000105 0.000686 +In 16.0952 1.46608 13.17938 0.00041 -0.00041 0.000237 +In 13.17009 1.46767 16.10377 0.000165 -0.000105 -0.000686 +In 1.46608 16.0952 13.17938 -0.00041 0.00041 0.000237 +In 1.46767 13.17009 16.10377 -0.000105 0.000165 -0.000686 +In 4.39118 1.46767 1.4575 -0.000165 -0.000105 0.000686 +In 1.46767 4.39118 1.4575 -0.000105 -0.000165 0.000686 +In 1.46608 1.46608 4.3819 -0.00041 -0.00041 -0.000237 +In 16.0981 16.0981 16.09968 0.000431 0.000431 -0.000409 +In 16.0981 1.46317 1.4616 0.000431 -0.000431 0.000409 +In 1.46317 16.0981 1.4616 -0.000431 0.000431 0.000409 +In 1.46317 1.46317 16.09968 -0.000431 -0.000431 -0.000409 +P 11.83433 11.83433 8.73015 0.050994 0.050994 -0.022504 +P 11.70963 8.80861 11.67967 0.029815 -0.021361 0.040351 +P 8.80861 11.70963 11.67967 -0.021361 0.029815 0.040351 +P 11.70963 8.75266 5.88161 0.029815 0.021361 -0.040351 +P 11.83433 5.72695 8.83112 0.050994 -0.050994 0.022504 +P 8.75266 11.70963 5.88161 0.021361 0.029815 -0.040351 +P 8.75266 5.85165 11.67967 0.021361 -0.029815 0.040351 +P 5.72695 11.83433 8.83112 -0.050994 0.050994 0.022504 +P 5.85165 8.75266 11.67967 -0.029815 0.021361 0.040351 +P 8.80861 5.85165 5.88161 -0.021361 -0.029815 -0.040351 +P 5.85165 8.80861 5.88161 -0.029815 -0.021361 -0.040351 +P 5.72695 5.72695 8.73015 -0.050994 -0.050994 -0.022504 +P 14.64096 8.78064 8.78064 -0.001877 0.0 -0.0 +P 8.78064 14.64096 8.78064 0.0 -0.001877 -0.0 +P 8.78064 8.78064 14.62412 0.0 0.0 -0.01381 +P 8.78064 8.78064 2.93715 0.0 0.0 0.01381 +P 8.78064 2.92032 8.78064 0.0 0.001877 -0.0 +P 2.92032 8.78064 8.78064 0.001877 0.0 -0.0 +P 14.64546 11.71453 11.71314 -0.002072 -0.006523 0.003828 +P 11.71453 14.64546 11.71314 -0.006523 -0.002072 0.003828 +P 11.70565 11.70565 14.62741 -0.001329 -0.001329 -0.004837 +P 14.65134 11.71176 5.8381 -0.007787 -0.006288 0.000323 +P 11.71176 14.65134 5.8381 -0.006288 -0.007787 0.000323 +P 14.65134 5.84951 11.72317 -0.007787 0.006288 -0.000323 +P 11.69095 5.87032 14.60713 -0.0002 0.0002 -0.005599 +P 5.84951 14.65134 11.72317 0.006288 -0.007787 -0.000323 +P 5.87032 11.69095 14.60713 0.0002 -0.0002 -0.005599 +P 14.64546 5.84674 5.84813 -0.002072 0.006523 -0.003828 +P 11.69095 11.69095 2.95414 -0.0002 -0.0002 0.005599 +P 11.71176 2.90994 11.72317 -0.006288 0.007787 -0.000323 +P 5.84674 14.64546 5.84813 0.006523 -0.002072 -0.003828 +P 5.85562 5.85562 14.62741 0.001329 0.001329 -0.004837 +P 2.90994 11.71176 11.72317 0.007787 -0.006288 -0.000323 +P 11.70565 5.85562 2.93387 -0.001329 0.001329 0.004837 +P 11.71453 2.91582 5.84813 -0.006523 0.002072 -0.003828 +P 5.85562 11.70565 2.93387 0.001329 -0.001329 0.004837 +P 2.91582 11.71453 5.84813 0.002072 -0.006523 -0.003828 +P 5.84674 2.91582 11.71314 0.006523 0.002072 0.003828 +P 2.91582 5.84674 11.71314 0.002072 0.006523 0.003828 +P 5.87032 5.87032 2.95414 0.0002 0.0002 0.005599 +P 5.84951 2.90994 5.8381 0.006288 0.007787 0.000323 +P 2.90994 5.84951 5.8381 0.007787 0.006288 0.000323 +P 14.67621 14.67621 8.76592 0.002313 0.002313 0.004851 +P 14.63801 8.78039 14.63793 -0.000781 0.001663 0.000924 +P 8.78039 14.63801 14.63793 0.001663 -0.000781 0.000924 +P 14.63801 8.78088 2.92334 -0.000781 -0.001663 -0.000924 +P 14.67621 2.88507 8.79535 0.002313 -0.002313 -0.004851 +P 8.78088 14.63801 2.92334 -0.001663 -0.000781 -0.000924 +P 8.78088 2.92327 14.63793 -0.001663 0.000781 0.000924 +P 2.88507 14.67621 8.79535 -0.002313 0.002313 -0.004851 +P 2.92327 8.78088 14.63793 0.000781 -0.001663 0.000924 +P 8.78039 2.92327 2.92334 0.001663 0.000781 -0.000924 +P 2.92327 8.78039 2.92334 0.000781 0.001663 -0.000924 +P 2.88507 2.88507 8.76592 -0.002313 -0.002313 0.004851 +P 0.0 11.71086 8.78064 0.0 -0.004286 -0.0 +P 0.0 8.78064 11.71096 0.0 0.0 0.000768 +P 11.71086 -0.0 8.78064 -0.004286 0.0 -0.0 +P 8.78064 -0.0 11.71096 0.0 0.0 0.000768 +P 11.70239 8.78064 -0.0 -2.9e-5 0.0 -0.0 +P 8.78064 11.70239 -0.0 0.0 -2.9e-5 -0.0 +P 0.0 8.78064 5.85032 0.0 0.0 -0.000768 +P 0.0 5.85041 8.78064 0.0 0.004286 -0.0 +P 8.78064 -0.0 5.85032 0.0 0.0 -0.000768 +P 5.85041 -0.0 8.78064 0.004286 0.0 -0.0 +P 8.78064 5.85888 -0.0 0.0 2.9e-5 -0.0 +P 5.85888 8.78064 -0.0 2.9e-5 0.0 -0.0 +P 14.63219 14.63219 14.64267 -0.001157 -0.001157 0.000747 +P 14.63138 14.63138 2.92138 -0.000364 -0.000364 -0.000105 +P 14.63138 2.9299 14.63989 -0.000364 0.000364 0.000105 +P 2.9299 14.63138 14.63989 0.000364 -0.000364 0.000105 +P 14.63219 2.92909 2.91861 -0.001157 0.001157 -0.000747 +P 2.92909 14.63219 2.91861 0.001157 -0.001157 -0.000747 +P 2.92909 2.92909 14.64267 0.001157 0.001157 0.000747 +P 2.9299 2.9299 2.92138 0.000364 0.000364 -0.000105 +P 17.55936 14.63684 11.71904 0.001907 -0.005068 0.00384 +P 17.55739 11.70715 14.65069 -0.001675 -0.000168 -0.002246 +P 14.63684 17.55936 11.71904 -0.005068 0.001907 0.00384 +P 14.62186 11.70339 0.00776 -3.7e-5 0.000415 -0.001404 +P 11.70715 17.55739 14.65069 -0.000168 -0.001675 -0.002246 +P 11.70339 14.62186 0.00776 0.000415 -3.7e-5 -0.001404 +P 0.00192 14.63684 5.84223 -0.001907 -0.005068 -0.00384 +P 14.63684 0.00192 5.84223 -0.005068 -0.001907 -0.00384 +P 0.00389 5.85412 14.65069 0.001675 0.000168 -0.002246 +P 14.62186 5.85789 17.55351 -3.7e-5 -0.000415 0.001404 +P 0.00389 11.70715 2.91059 0.001675 -0.000168 0.002246 +P 5.85412 0.00389 14.65069 0.000168 0.001675 -0.002246 +P 5.85789 14.62186 17.55351 -0.000415 -3.7e-5 0.001404 +P 11.70715 0.00389 2.91059 -0.000168 0.001675 0.002246 +P 0.00192 2.92444 11.71904 -0.001907 0.005068 0.00384 +P 11.70339 2.93941 17.55351 0.000415 3.7e-5 0.001404 +P 17.55739 5.85412 2.91059 -0.001675 0.000168 0.002246 +P 2.92444 0.00192 11.71904 0.005068 -0.001907 0.00384 +P 17.55936 2.92444 5.84223 0.001907 0.005068 -0.00384 +P 2.93941 11.70339 17.55351 3.7e-5 0.000415 0.001404 +P 5.85412 17.55739 2.91059 0.000168 -0.001675 0.002246 +P 2.92444 17.55936 5.84223 0.005068 0.001907 -0.00384 +P 5.85789 2.93941 0.00776 -0.000415 3.7e-5 -0.001404 +P 2.93941 5.85789 0.00776 3.7e-5 -0.000415 -0.001404 +P 0.0 -0.0 8.78064 0.0 0.0 -0.0 +P 0.0 8.78064 -0.0 0.0 0.0 -0.0 +P 8.78064 -0.0 -0.0 0.0 0.0 -0.0 +P 0.0 -0.0 14.63749 0.0 0.0 0.002689 +P 0.0 14.63384 -0.0 0.0 -0.000193 -0.0 +P 14.63384 -0.0 -0.0 -0.000193 0.0 -0.0 +P 0.0 -0.0 2.92378 0.0 0.0 -0.002689 +P 0.0 2.92743 -0.0 0.0 0.000193 -0.0 +P 2.92743 -0.0 -0.0 0.000193 0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04807203 stress="-6.78472 0.0 0.0 0.0 -6.78472 0.0 0.0 0.0 -8.36666" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 -0.0 0.0 +In 10.41291 10.41291 10.18343 0.003066 0.003066 0.018273 +In 10.41291 7.14836 7.37785 0.003066 -0.003066 -0.018273 +In 7.14836 10.41291 7.37785 -0.003066 0.003066 -0.018273 +In 7.14836 7.14836 10.18343 -0.003066 -0.003066 0.018273 +In 13.19361 10.24285 7.30001 0.006214 -0.002412 0.004621 +In 13.19361 7.31842 10.26126 0.006214 0.002412 -0.004621 +In 10.24285 13.19361 7.30001 -0.002412 0.006214 0.004621 +In 10.22616 7.33511 13.12697 -0.000833 0.000833 0.006377 +In 7.31842 13.19361 10.26126 0.002412 0.006214 -0.004621 +In 7.33511 10.22616 13.12697 0.000833 -0.000833 0.006377 +In 10.22616 10.22616 4.4343 -0.000833 -0.000833 -0.006377 +In 10.24285 4.36767 10.26126 -0.002412 -0.006214 -0.004621 +In 4.36767 10.24285 10.26126 -0.006214 -0.002412 -0.004621 +In 7.33511 7.33511 4.4343 0.000833 0.000833 -0.006377 +In 7.31842 4.36767 7.30001 0.002412 -0.006214 0.004621 +In 4.36767 7.31842 7.30001 -0.006214 0.002412 0.004621 +In 13.24371 13.24371 10.26159 0.008313 0.008313 0.000825 +In 13.17865 10.24304 13.16985 0.010413 0.002491 0.012413 +In 10.24304 13.17865 13.16985 0.002491 0.010413 0.012413 +In 13.17865 7.31824 4.39143 0.010413 -0.002491 -0.012413 +In 13.24371 4.31757 7.29969 0.008313 -0.008313 -0.000825 +In 7.31824 13.17865 4.39143 -0.002491 0.010413 -0.012413 +In 4.31757 13.24371 7.29969 -0.008313 0.008313 -0.000825 +In 7.31824 4.38263 13.16985 -0.002491 -0.010413 0.012413 +In 4.38263 7.31824 13.16985 -0.010413 -0.002491 0.012413 +In 10.24304 4.38263 4.39143 0.002491 -0.010413 -0.012413 +In 4.38263 10.24304 4.39143 -0.010413 0.002491 -0.012413 +In 4.31757 4.31757 10.26159 -0.008313 -0.008313 0.000825 +In 16.10077 10.24654 10.24512 0.000545 0.000598 0.000934 +In 10.24654 16.10077 10.24512 0.000598 0.000545 0.000934 +In 10.24247 10.24247 16.09218 0.000535 0.000535 -0.001652 +In 16.10077 7.31474 7.31616 0.000545 -0.000598 -0.000934 +In 13.16949 13.16949 4.38793 -3.6e-5 -3.6e-5 -0.000549 +In 13.16949 4.39178 13.17335 -3.6e-5 3.6e-5 0.000549 +In 7.31474 16.10077 7.31616 -0.000598 0.000545 -0.000934 +In 7.3188 7.3188 16.09218 -0.000535 -0.000535 -0.001652 +In 4.39178 13.16949 13.17335 3.6e-5 -3.6e-5 0.000549 +In 10.24247 7.3188 1.46909 0.000535 -0.000535 0.001652 +In 7.3188 10.24247 1.46909 -0.000535 0.000535 0.001652 +In 10.24654 1.4605 7.31616 0.000598 -0.000545 -0.000934 +In 7.31474 1.4605 10.24512 -0.000598 -0.000545 0.000934 +In 1.4605 10.24654 7.31616 -0.000545 0.000598 -0.000934 +In 1.4605 7.31474 10.24512 -0.000545 -0.000598 0.000934 +In 4.39178 4.39178 4.38793 3.6e-5 3.6e-5 -0.000549 +In 16.10598 13.17456 7.31096 -0.00081 -0.001006 -0.000739 +In 13.17456 16.10598 7.31096 -0.001006 -0.00081 -0.000739 +In 16.10828 7.3164 13.18315 -0.002031 -0.001118 -6.4e-5 +In 13.15794 7.31969 16.08613 0.000133 -0.000146 -0.001001 +In 7.3164 16.10828 13.18315 -0.001118 -0.002031 -6.4e-5 +In 7.31969 13.15794 16.08613 -0.000146 0.000133 -0.001001 +In 16.10828 10.24487 4.37812 -0.002031 0.001118 6.4e-5 +In 16.10598 4.38671 10.25032 -0.00081 0.001006 0.000739 +In 10.24487 16.10828 4.37812 0.001118 -0.002031 6.4e-5 +In 10.24159 4.40334 16.08613 0.000146 -0.000133 -0.001001 +In 4.38671 16.10598 10.25032 0.001006 -0.00081 0.000739 +In 4.40334 10.24159 16.08613 -0.000133 0.000146 -0.001001 +In 13.15794 10.24159 1.47515 0.000133 0.000146 0.001001 +In 10.24159 13.15794 1.47515 0.000146 0.000133 0.001001 +In 13.17456 1.4553 10.25032 -0.001006 0.00081 0.000739 +In 10.24487 1.45299 13.18315 0.001118 0.002031 -6.4e-5 +In 1.4553 13.17456 10.25032 0.00081 -0.001006 0.000739 +In 1.45299 10.24487 13.18315 0.002031 0.001118 -6.4e-5 +In 7.31969 4.40334 1.47515 -0.000146 -0.000133 0.001001 +In 7.3164 1.45299 4.37812 -0.001118 0.002031 6.4e-5 +In 4.40334 7.31969 1.47515 -0.000133 -0.000146 0.001001 +In 4.38671 1.4553 7.31096 0.001006 0.00081 -0.000739 +In 1.45299 7.3164 4.37812 0.002031 -0.001118 6.4e-5 +In 1.4553 4.38671 7.31096 0.00081 0.001006 -0.000739 +In 16.10262 13.17197 13.18523 -0.000978 -0.000439 -8.6e-5 +In 13.17197 16.10262 13.18523 -0.000439 -0.000978 -8.6e-5 +In 13.16582 13.16582 16.09862 -0.000846 -0.000846 1.5e-5 +In 16.10262 4.38931 4.37605 -0.000978 0.000439 8.6e-5 +In 4.38931 16.10262 4.37605 0.000439 -0.000978 8.6e-5 +In 4.39545 4.39545 16.09862 0.000846 0.000846 1.5e-5 +In 13.16582 4.39545 1.46265 -0.000846 0.000846 -1.5e-5 +In 13.17197 1.45865 4.37605 -0.000439 0.000978 8.6e-5 +In 4.39545 13.16582 1.46265 0.000846 -0.000846 -1.5e-5 +In 1.45865 13.17197 4.37605 0.000978 -0.000439 8.6e-5 +In 4.38931 1.45865 13.18523 0.000439 0.000978 -8.6e-5 +In 1.45865 4.38931 13.18523 0.000978 0.000439 -8.6e-5 +In 16.11457 16.11457 10.25502 0.000452 0.000452 -0.001922 +In 16.09091 10.24425 16.1085 0.00106 -0.000339 0.000168 +In 10.24425 16.09091 16.1085 -0.000339 0.00106 0.000168 +In 16.09091 7.31702 1.45277 0.00106 0.000339 -0.000168 +In 16.11457 1.44671 7.30625 0.000452 -0.000452 0.001922 +In 7.31702 16.09091 1.45277 0.000339 0.00106 -0.000168 +In 1.44671 16.11457 7.30625 -0.000452 0.000452 0.001922 +In 7.31702 1.47036 16.1085 0.000339 -0.00106 0.000168 +In 1.47036 7.31702 16.1085 -0.00106 0.000339 0.000168 +In 10.24425 1.47036 1.45277 -0.000339 -0.00106 -0.000168 +In 1.47036 10.24425 1.45277 -0.00106 -0.000339 -0.000168 +In 1.44671 1.44671 10.25502 -0.000452 -0.000452 -0.001922 +In 16.09523 16.09523 4.38187 6.6e-5 6.6e-5 -0.000727 +In 16.09362 4.39118 16.10374 0.000401 0.000777 -0.000794 +In 16.09362 13.1701 1.45754 0.000401 -0.000777 0.000794 +In 4.39118 16.09362 16.10374 0.000777 0.000401 -0.000794 +In 13.1701 16.09362 1.45754 -0.000777 0.000401 0.000794 +In 16.09523 1.46605 13.1794 6.6e-5 -6.6e-5 0.000727 +In 13.1701 1.46766 16.10374 -0.000777 -0.000401 -0.000794 +In 1.46605 16.09523 13.1794 -6.6e-5 6.6e-5 0.000727 +In 1.46766 13.1701 16.10374 -0.000401 -0.000777 -0.000794 +In 4.39118 1.46766 1.45754 0.000777 -0.000401 0.000794 +In 1.46766 4.39118 1.45754 -0.000401 0.000777 0.000794 +In 1.46605 1.46605 4.38187 -6.6e-5 -6.6e-5 -0.000727 +In 16.09813 16.09813 16.09966 -0.000267 -0.000267 0.000249 +In 16.09813 1.46315 1.46162 -0.000267 0.000267 -0.000249 +In 1.46315 16.09813 1.46162 0.000267 -0.000267 -0.000249 +In 1.46315 1.46315 16.09966 0.000267 0.000267 0.000249 +P 11.83732 11.83732 8.72873 0.008245 0.008245 -0.004779 +P 11.71146 8.80741 11.68204 0.021455 -0.014749 0.026028 +P 8.80741 11.71146 11.68204 -0.014749 0.021455 0.026028 +P 11.71146 8.75386 5.87923 0.021455 0.014749 -0.026028 +P 11.83732 5.72395 8.83254 0.008245 -0.008245 0.004779 +P 8.75386 11.71146 5.87923 0.014749 0.021455 -0.026028 +P 8.75386 5.84982 11.68204 0.014749 -0.021455 0.026028 +P 5.72395 11.83732 8.83254 -0.008245 0.008245 0.004779 +P 5.84982 8.75386 11.68204 -0.021455 0.014749 0.026028 +P 8.80741 5.84982 5.87923 -0.014749 -0.021455 -0.026028 +P 5.84982 8.80741 5.87923 -0.021455 -0.014749 -0.026028 +P 5.72395 5.72395 8.72873 -0.008245 -0.008245 -0.004779 +P 14.64084 8.78064 8.78064 0.002872 -0.0 0.0 +P 8.78064 14.64084 8.78064 0.0 0.002872 0.0 +P 8.78064 8.78064 14.62331 0.0 -0.0 -0.00321 +P 8.78064 8.78064 2.93797 0.0 -0.0 0.00321 +P 8.78064 2.92044 8.78064 0.0 -0.002872 0.0 +P 2.92044 8.78064 8.78064 -0.002872 -0.0 0.0 +P 14.64533 11.71416 11.71335 -0.002705 -0.001032 -0.000134 +P 11.71416 14.64533 11.71335 -0.001032 -0.002705 -0.000134 +P 11.70558 11.70558 14.62711 5.3e-5 5.3e-5 -0.002343 +P 14.65087 11.71141 5.83813 -0.001328 -0.002661 0.000696 +P 11.71141 14.65087 5.83813 -0.002661 -0.001328 0.000696 +P 14.65087 5.84986 11.72314 -0.001328 0.002661 -0.000696 +P 11.69092 5.87035 14.60679 -0.001053 0.001053 -0.000116 +P 5.84986 14.65087 11.72314 0.002661 -0.001328 -0.000696 +P 5.87035 11.69092 14.60679 0.001053 -0.001053 -0.000116 +P 14.64533 5.84712 5.84793 -0.002705 0.001032 0.000134 +P 11.69092 11.69092 2.95448 -0.001053 -0.001053 0.000116 +P 11.71141 2.9104 11.72314 -0.002661 0.001328 -0.000696 +P 5.84712 14.64533 5.84793 0.001032 -0.002705 0.000134 +P 5.8557 5.8557 14.62711 -5.3e-5 -5.3e-5 -0.002343 +P 2.9104 11.71141 11.72314 0.001328 -0.002661 -0.000696 +P 11.70558 5.8557 2.93416 5.3e-5 -5.3e-5 0.002343 +P 11.71416 2.91594 5.84793 -0.001032 0.002705 0.000134 +P 5.8557 11.70558 2.93416 -5.3e-5 5.3e-5 0.002343 +P 2.91594 11.71416 5.84793 0.002705 -0.001032 0.000134 +P 5.84712 2.91594 11.71335 0.001032 0.002705 -0.000134 +P 2.91594 5.84712 11.71335 0.002705 0.001032 -0.000134 +P 5.87035 5.87035 2.95448 0.001053 0.001053 0.000116 +P 5.84986 2.9104 5.83813 0.002661 0.001328 0.000696 +P 2.9104 5.84986 5.83813 0.001328 0.002661 0.000696 +P 14.67633 14.67633 8.76617 0.004701 0.004701 -0.000185 +P 14.63796 8.78051 14.63799 0.003301 -3.8e-5 0.004127 +P 8.78051 14.63796 14.63799 -3.8e-5 0.003301 0.004127 +P 14.63796 8.78077 2.92329 0.003301 3.8e-5 -0.004127 +P 14.67633 2.88495 8.7951 0.004701 -0.004701 0.000185 +P 8.78077 14.63796 2.92329 3.8e-5 0.003301 -0.004127 +P 8.78077 2.92331 14.63799 3.8e-5 -0.003301 0.004127 +P 2.88495 14.67633 8.7951 -0.004701 0.004701 0.000185 +P 2.92331 8.78077 14.63799 -0.003301 3.8e-5 0.004127 +P 8.78051 2.92331 2.92329 -3.8e-5 -0.003301 -0.004127 +P 2.92331 8.78051 2.92329 -0.003301 -3.8e-5 -0.004127 +P 2.88495 2.88495 8.76617 -0.004701 -0.004701 -0.000185 +P 0.0 11.71061 8.78064 0.0 -0.001122 0.0 +P 0.0 8.78064 11.711 0.0 -0.0 7.2e-5 +P 11.71061 -0.0 8.78064 -0.001122 -0.0 0.0 +P 8.78064 -0.0 11.711 0.0 -0.0 7.2e-5 +P 11.70239 8.78064 -0.0 -0.000527 -0.0 0.0 +P 8.78064 11.70239 -0.0 0.0 -0.000527 0.0 +P 0.0 8.78064 5.85028 0.0 -0.0 -7.2e-5 +P 0.0 5.85066 8.78064 0.0 0.001122 0.0 +P 8.78064 -0.0 5.85028 0.0 -0.0 -7.2e-5 +P 5.85066 -0.0 8.78064 0.001122 -0.0 0.0 +P 8.78064 5.85889 -0.0 0.0 0.000527 0.0 +P 5.85889 8.78064 -0.0 0.000527 -0.0 0.0 +P 14.63212 14.63212 14.64271 -0.000168 -0.000168 0.000283 +P 14.63136 14.63136 2.92138 0.000505 0.000505 -0.000464 +P 14.63136 2.92992 14.63989 0.000505 -0.000505 0.000464 +P 2.92992 14.63136 14.63989 -0.000505 0.000505 0.000464 +P 14.63212 2.92915 2.91857 -0.000168 0.000168 -0.000283 +P 2.92915 14.63212 2.91857 0.000168 -0.000168 -0.000283 +P 2.92915 2.92915 14.64271 0.000168 0.000168 0.000283 +P 2.92992 2.92992 2.92138 -0.000505 -0.000505 -0.000464 +P 17.55946 14.63655 11.71927 -0.000247 -0.000119 0.000146 +P 17.55729 11.70714 14.65054 -0.000676 -0.000636 -0.000432 +P 14.63655 17.55946 11.71927 -0.000119 -0.000247 0.000146 +P 14.62186 11.70341 0.00769 0.000747 -0.000522 -0.000821 +P 11.70714 17.55729 14.65054 -0.000636 -0.000676 -0.000432 +P 11.70341 14.62186 0.00769 -0.000522 0.000747 -0.000821 +P 0.00181 14.63655 5.84201 0.000247 -0.000119 -0.000146 +P 14.63655 0.00181 5.84201 -0.000119 0.000247 -0.000146 +P 0.00398 5.85413 14.65054 0.000676 0.000636 -0.000432 +P 14.62186 5.85787 17.55358 0.000747 0.000522 0.000821 +P 0.00398 11.70714 2.91073 0.000676 -0.000636 0.000432 +P 5.85413 0.00398 14.65054 0.000636 0.000676 -0.000432 +P 5.85787 14.62186 17.55358 0.000522 0.000747 0.000821 +P 11.70714 0.00398 2.91073 -0.000636 0.000676 0.000432 +P 0.00181 2.92472 11.71927 0.000247 0.000119 0.000146 +P 11.70341 2.93942 17.55358 -0.000522 -0.000747 0.000821 +P 17.55729 5.85413 2.91073 -0.000676 0.000636 0.000432 +P 2.92472 0.00181 11.71927 0.000119 0.000247 0.000146 +P 17.55946 2.92472 5.84201 -0.000247 0.000119 -0.000146 +P 2.93942 11.70341 17.55358 -0.000747 -0.000522 0.000821 +P 5.85413 17.55729 2.91073 0.000636 -0.000676 0.000432 +P 2.92472 17.55946 5.84201 0.000119 -0.000247 -0.000146 +P 5.85787 2.93942 0.00769 0.000522 -0.000747 -0.000821 +P 2.93942 5.85787 0.00769 -0.000747 0.000522 -0.000821 +P 0.0 -0.0 8.78064 0.0 -0.0 0.0 +P 0.0 8.78064 -0.0 0.0 -0.0 0.0 +P 8.78064 -0.0 -0.0 0.0 -0.0 0.0 +P 0.0 -0.0 14.63765 0.0 -0.0 0.000804 +P 0.0 14.63384 -0.0 0.0 1.2e-5 0.0 +P 14.63384 -0.0 -0.0 1.2e-5 -0.0 0.0 +P 0.0 -0.0 2.92362 0.0 -0.0 -0.000804 +P 0.0 2.92744 -0.0 0.0 -1.2e-5 0.0 +P 2.92744 -0.0 -0.0 -1.2e-5 -0.0 0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04768138 stress="-6.79113 0.0 -0.0 0.0 -6.79113 0.0 -0.0 0.0 -8.35606" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 0.0 0.0 +In 10.4132 10.4132 10.18636 0.012859 0.012859 -0.001262 +In 10.4132 7.14808 7.37491 0.012859 -0.012859 0.001262 +In 7.14808 10.4132 7.37491 -0.012859 0.012859 0.001262 +In 7.14808 7.14808 10.18636 -0.012859 -0.012859 -0.001262 +In 13.19392 10.24248 7.30031 0.005199 0.001505 0.002565 +In 13.19392 7.31879 10.26097 0.005199 -0.001505 -0.002565 +In 10.24248 13.19392 7.30031 0.001505 0.005199 0.002565 +In 10.2259 7.33538 13.12697 0.003353 -0.003353 0.010649 +In 7.31879 13.19392 10.26097 -0.001505 0.005199 -0.002565 +In 7.33538 10.2259 13.12697 -0.003353 0.003353 0.010649 +In 10.2259 10.2259 4.43431 0.003353 0.003353 -0.010649 +In 10.24248 4.36736 10.26097 0.001505 -0.005199 -0.002565 +In 4.36736 10.24248 10.26097 -0.005199 0.001505 -0.002565 +In 7.33538 7.33538 4.43431 -0.003353 -0.003353 -0.010649 +In 7.31879 4.36736 7.30031 -0.001505 -0.005199 0.002565 +In 4.36736 7.31879 7.30031 -0.005199 -0.001505 0.002565 +In 13.24381 13.24381 10.26079 0.012985 0.012985 0.015999 +In 13.17902 10.24288 13.17027 0.01148 0.00639 0.014064 +In 10.24288 13.17902 13.17027 0.00639 0.01148 0.014064 +In 13.17902 7.3184 4.391 0.01148 -0.00639 -0.014064 +In 13.24381 4.31747 7.30049 0.012985 -0.012985 -0.015999 +In 7.3184 13.17902 4.391 -0.00639 0.01148 -0.014064 +In 4.31747 13.24381 7.30049 -0.012985 0.012985 -0.015999 +In 7.3184 4.38225 13.17027 -0.00639 -0.01148 0.014064 +In 4.38225 7.3184 13.17027 -0.01148 -0.00639 0.014064 +In 10.24288 4.38225 4.391 0.00639 -0.01148 -0.014064 +In 4.38225 10.24288 4.391 -0.01148 0.00639 -0.014064 +In 4.31747 4.31747 10.26079 -0.012985 -0.012985 0.015999 +In 16.10082 10.24659 10.24504 -3.8e-5 0.0001 0.003192 +In 10.24659 16.10082 10.24504 0.0001 -3.8e-5 0.003192 +In 10.24255 10.24255 16.09218 -0.000429 -0.000429 -0.002866 +In 16.10082 7.31469 7.31624 -3.8e-5 -0.0001 -0.003192 +In 13.16955 13.16955 4.38779 -0.001027 -0.001027 0.001247 +In 13.16955 4.39173 13.17348 -0.001027 0.001027 -0.001247 +In 7.31469 16.10082 7.31624 -0.0001 -3.8e-5 -0.003192 +In 7.31872 7.31872 16.09218 0.000429 0.000429 -0.002866 +In 4.39173 13.16955 13.17348 0.001027 -0.001027 -0.001247 +In 10.24255 7.31872 1.4691 -0.000429 0.000429 0.002866 +In 7.31872 10.24255 1.4691 0.000429 -0.000429 0.002866 +In 10.24659 1.46045 7.31624 0.0001 3.8e-5 -0.003192 +In 7.31469 1.46045 10.24504 -0.0001 3.8e-5 0.003192 +In 1.46045 10.24659 7.31624 3.8e-5 0.0001 -0.003192 +In 1.46045 7.31469 10.24504 3.8e-5 -0.0001 0.003192 +In 4.39173 4.39173 4.38779 0.001027 0.001027 0.001247 +In 16.10608 13.1747 7.31106 -0.003213 -0.004231 -0.003123 +In 13.1747 16.10608 7.31106 -0.004231 -0.003213 -0.003123 +In 16.10818 7.31643 13.18323 -0.002006 -0.002198 -0.001385 +In 13.15806 7.31983 16.08612 -0.001799 -0.002828 -0.00169 +In 7.31643 16.10818 13.18323 -0.002198 -0.002006 -0.001385 +In 7.31983 13.15806 16.08612 -0.002828 -0.001799 -0.00169 +In 16.10818 10.24485 4.37805 -0.002006 0.002198 0.001385 +In 16.10608 4.38657 10.25021 -0.003213 0.004231 0.003123 +In 10.24485 16.10818 4.37805 0.002198 -0.002006 0.001385 +In 10.24144 4.40322 16.08612 0.002828 0.001799 -0.00169 +In 4.38657 16.10608 10.25021 0.004231 -0.003213 0.003123 +In 4.40322 10.24144 16.08612 0.001799 0.002828 -0.00169 +In 13.15806 10.24144 1.47515 -0.001799 0.002828 0.00169 +In 10.24144 13.15806 1.47515 0.002828 -0.001799 0.00169 +In 13.1747 1.45519 10.25021 -0.004231 0.003213 0.003123 +In 10.24485 1.45309 13.18323 0.002198 0.002006 -0.001385 +In 1.45519 13.1747 10.25021 0.003213 -0.004231 0.003123 +In 1.45309 10.24485 13.18323 0.002006 0.002198 -0.001385 +In 7.31983 4.40322 1.47515 -0.002828 0.001799 0.00169 +In 7.31643 1.45309 4.37805 -0.002198 0.002006 0.001385 +In 4.40322 7.31983 1.47515 0.001799 -0.002828 0.00169 +In 4.38657 1.45519 7.31106 0.004231 0.003213 -0.003123 +In 1.45309 7.31643 4.37805 0.002006 -0.002198 0.001385 +In 1.45519 4.38657 7.31106 0.003213 0.004231 -0.003123 +In 16.10266 13.17205 13.18523 -0.002683 -0.002217 -0.0003 +In 13.17205 16.10266 13.18523 -0.002217 -0.002683 -0.0003 +In 13.16585 13.16585 16.09866 -0.001987 -0.001987 -0.000659 +In 16.10266 4.38922 4.37605 -0.002683 0.002217 0.0003 +In 4.38922 16.10266 4.37605 0.002217 -0.002683 0.0003 +In 4.39543 4.39543 16.09866 0.001987 0.001987 -0.000659 +In 13.16585 4.39543 1.46262 -0.001987 0.001987 0.000659 +In 13.17205 1.45861 4.37605 -0.002217 0.002683 0.0003 +In 4.39543 13.16585 1.46262 0.001987 -0.001987 0.000659 +In 1.45861 13.17205 4.37605 0.002683 -0.002217 0.0003 +In 4.38922 1.45861 13.18523 0.002217 0.002683 -0.0003 +In 1.45861 4.38922 13.18523 0.002683 0.002217 -0.0003 +In 16.11453 16.11453 10.25461 0.001269 0.001269 0.004323 +In 16.09097 10.24415 16.10851 0.000901 0.001008 0.000121 +In 10.24415 16.09097 16.10851 0.001008 0.000901 0.000121 +In 16.09097 7.31713 1.45276 0.000901 -0.001008 -0.000121 +In 16.11453 1.44675 7.30666 0.001269 -0.001269 -0.004323 +In 7.31713 16.09097 1.45276 -0.001008 0.000901 -0.000121 +In 1.44675 16.11453 7.30666 -0.001269 0.001269 -0.004323 +In 7.31713 1.47031 16.10851 -0.001008 -0.000901 0.000121 +In 1.47031 7.31713 16.10851 -0.000901 -0.001008 0.000121 +In 10.24415 1.47031 1.45276 0.001008 -0.000901 -0.000121 +In 1.47031 10.24415 1.45276 -0.000901 0.001008 -0.000121 +In 1.44675 1.44675 10.25461 -0.001269 -0.001269 0.004323 +In 16.09525 16.09525 4.38186 -0.000198 -0.000198 -0.001055 +In 16.09363 4.39117 16.10371 0.000592 0.001482 -0.00078 +In 16.09363 13.1701 1.45756 0.000592 -0.001482 0.00078 +In 4.39117 16.09363 16.10371 0.001482 0.000592 -0.00078 +In 13.1701 16.09363 1.45756 -0.001482 0.000592 0.00078 +In 16.09525 1.46602 13.17942 -0.000198 0.000198 0.001055 +In 13.1701 1.46765 16.10371 -0.001482 -0.000592 -0.00078 +In 1.46602 16.09525 13.17942 0.000198 -0.000198 0.001055 +In 1.46765 13.1701 16.10371 -0.000592 -0.001482 -0.00078 +In 4.39117 1.46765 1.45756 0.001482 -0.000592 0.00078 +In 1.46765 4.39117 1.45756 -0.000592 0.001482 0.00078 +In 1.46602 1.46602 4.38186 0.000198 0.000198 -0.001055 +In 16.09814 16.09814 16.09964 -0.000849 -0.000849 0.000773 +In 16.09814 1.46313 1.46163 -0.000849 0.000849 -0.000773 +In 1.46313 16.09814 1.46163 0.000849 -0.000849 -0.000773 +In 1.46313 1.46313 16.09964 0.000849 0.000849 0.000773 +P 11.83949 11.83949 8.7277 -0.022299 -0.022299 0.007555 +P 11.71279 8.80654 11.68377 0.015384 -0.010043 0.015712 +P 8.80654 11.71279 11.68377 -0.010043 0.015384 0.015712 +P 11.71279 8.75473 5.87751 0.015384 0.010043 -0.015712 +P 11.83949 5.72178 8.83358 -0.022299 0.022299 -0.007555 +P 8.75473 11.71279 5.87751 0.010043 0.015384 -0.015712 +P 8.75473 5.84849 11.68377 0.010043 -0.015384 0.015712 +P 5.72178 11.83949 8.83358 0.022299 -0.022299 -0.007555 +P 5.84849 8.75473 11.68377 -0.015384 0.010043 0.015712 +P 8.80654 5.84849 5.87751 -0.010043 -0.015384 -0.015712 +P 5.84849 8.80654 5.87751 -0.015384 -0.010043 -0.015712 +P 5.72178 5.72178 8.7277 0.022299 0.022299 0.007555 +P 14.64075 8.78064 8.78064 0.006268 0.0 0.0 +P 8.78064 14.64075 8.78064 0.0 0.006268 0.0 +P 8.78064 8.78064 14.62272 0.0 0.0 0.004404 +P 8.78064 8.78064 2.93856 0.0 0.0 -0.004404 +P 8.78064 2.92052 8.78064 0.0 -0.006268 0.0 +P 2.92052 8.78064 8.78064 -0.006268 0.0 0.0 +P 14.64524 11.71388 11.7135 -0.003138 0.002907 -0.002986 +P 11.71388 14.64524 11.7135 0.002907 -0.003138 -0.002986 +P 11.70553 11.70553 14.6269 0.001043 0.001043 -0.000525 +P 14.65054 11.71116 5.83815 0.003345 -7.4e-5 0.000953 +P 11.71116 14.65054 5.83815 -7.4e-5 0.003345 0.000953 +P 14.65054 5.85012 11.72312 0.003345 7.4e-5 -0.000953 +P 11.6909 5.87037 14.60655 -0.00165 0.00165 0.003851 +P 5.85012 14.65054 11.72312 7.4e-5 0.003345 -0.000953 +P 5.87037 11.6909 14.60655 0.00165 -0.00165 0.003851 +P 14.64524 5.84739 5.84778 -0.003138 -0.002907 0.002986 +P 11.6909 11.6909 2.95473 -0.00165 -0.00165 -0.003851 +P 11.71116 2.91074 11.72312 -7.4e-5 -0.003345 -0.000953 +P 5.84739 14.64524 5.84778 -0.002907 -0.003138 0.002986 +P 5.85575 5.85575 14.6269 -0.001043 -0.001043 -0.000525 +P 2.91074 11.71116 11.72312 -0.003345 -7.4e-5 -0.000953 +P 11.70553 5.85575 2.93438 0.001043 -0.001043 0.000525 +P 11.71388 2.91603 5.84778 0.002907 0.003138 0.002986 +P 5.85575 11.70553 2.93438 -0.001043 0.001043 0.000525 +P 2.91603 11.71388 5.84778 0.003138 0.002907 0.002986 +P 5.84739 2.91603 11.7135 -0.002907 0.003138 -0.002986 +P 2.91603 5.84739 11.7135 0.003138 -0.002907 -0.002986 +P 5.87037 5.87037 2.95473 0.00165 0.00165 -0.003851 +P 5.85012 2.91074 5.83815 7.4e-5 -0.003345 0.000953 +P 2.91074 5.85012 5.83815 -0.003345 7.4e-5 0.000953 +P 14.67642 14.67642 8.76635 0.006447 0.006447 -0.003811 +P 14.63793 8.78059 14.63802 0.006252 -0.001268 0.006453 +P 8.78059 14.63793 14.63802 -0.001268 0.006252 0.006453 +P 14.63793 8.78068 2.92325 0.006252 0.001268 -0.006453 +P 14.67642 2.88486 8.79492 0.006447 -0.006447 0.003811 +P 8.78068 14.63793 2.92325 0.001268 0.006252 -0.006453 +P 8.78068 2.92334 14.63802 0.001268 -0.006252 0.006453 +P 2.88486 14.67642 8.79492 -0.006447 0.006447 0.003811 +P 2.92334 8.78068 14.63802 -0.006252 0.001268 0.006453 +P 8.78059 2.92334 2.92325 -0.001268 -0.006252 -0.006453 +P 2.92334 8.78059 2.92325 -0.006252 -0.001268 -0.006453 +P 2.88486 2.88486 8.76635 -0.006447 -0.006447 -0.003811 +P 0.0 11.71043 8.78064 0.0 0.001159 0.0 +P 0.0 8.78064 11.71103 0.0 0.0 -0.000434 +P 11.71043 -0.0 8.78064 0.001159 0.0 0.0 +P 8.78064 -0.0 11.71103 0.0 0.0 -0.000434 +P 11.70238 8.78064 -0.0 -0.000877 0.0 0.0 +P 8.78064 11.70238 -0.0 0.0 -0.000877 0.0 +P 0.0 8.78064 5.85025 0.0 0.0 0.000434 +P 0.0 5.85084 8.78064 0.0 -0.001159 0.0 +P 8.78064 -0.0 5.85025 0.0 0.0 0.000434 +P 5.85084 -0.0 8.78064 -0.001159 0.0 0.0 +P 8.78064 5.85889 -0.0 0.0 0.000877 0.0 +P 5.85889 8.78064 -0.0 0.000877 0.0 0.0 +P 14.63207 14.63207 14.64274 0.000543 0.000543 -5.8e-5 +P 14.63134 14.63134 2.92138 0.001126 0.001126 -0.000722 +P 14.63134 2.92993 14.63989 0.001126 -0.001126 0.000722 +P 2.92993 14.63134 14.63989 -0.001126 0.001126 0.000722 +P 14.63207 2.9292 2.91853 0.000543 -0.000543 5.8e-5 +P 2.9292 14.63207 2.91853 -0.000543 0.000543 5.8e-5 +P 2.9292 2.9292 14.64274 -0.000543 -0.000543 -5.8e-5 +P 2.92993 2.92993 2.92138 -0.001126 -0.001126 -0.000722 +P 17.55954 14.63635 11.71943 -0.001787 0.003431 -0.00253 +P 17.55722 11.70714 14.65044 4.6e-5 -0.000983 0.000879 +P 14.63635 17.55954 11.71943 0.003431 -0.001787 -0.00253 +P 14.62185 11.70342 0.00764 0.001314 -0.001204 -0.00041 +P 11.70714 17.55722 14.65044 -0.000983 4.6e-5 0.000879 +P 11.70342 14.62185 0.00764 -0.001204 0.001314 -0.00041 +P 0.00173 14.63635 5.84185 0.001787 0.003431 0.00253 +P 14.63635 0.00173 5.84185 0.003431 0.001787 0.00253 +P 0.00406 5.85413 14.65044 -4.6e-5 0.000983 0.000879 +P 14.62185 5.85785 17.55364 0.001314 0.001204 0.00041 +P 0.00406 11.70714 2.91084 -4.6e-5 -0.000983 -0.000879 +P 5.85413 0.00406 14.65044 0.000983 -4.6e-5 0.000879 +P 5.85785 14.62185 17.55364 0.001204 0.001314 0.00041 +P 11.70714 0.00406 2.91084 -0.000983 -4.6e-5 -0.000879 +P 0.00173 2.92493 11.71943 0.001787 -0.003431 -0.00253 +P 11.70342 2.93942 17.55364 -0.001204 -0.001314 0.00041 +P 17.55722 5.85413 2.91084 4.6e-5 0.000983 -0.000879 +P 2.92493 0.00173 11.71943 -0.003431 0.001787 -0.00253 +P 17.55954 2.92493 5.84185 -0.001787 -0.003431 0.00253 +P 2.93942 11.70342 17.55364 -0.001314 -0.001204 0.00041 +P 5.85413 17.55722 2.91084 0.000983 4.6e-5 -0.000879 +P 2.92493 17.55954 5.84185 -0.003431 -0.001787 0.00253 +P 5.85785 2.93942 0.00764 0.001204 -0.001314 -0.00041 +P 2.93942 5.85785 0.00764 -0.001314 0.001204 -0.00041 +P 0.0 -0.0 8.78064 0.0 0.0 0.0 +P 0.0 8.78064 -0.0 0.0 0.0 0.0 +P 8.78064 -0.0 -0.0 0.0 0.0 0.0 +P 0.0 -0.0 14.63776 0.0 0.0 -0.000558 +P 0.0 14.63383 -0.0 0.0 0.000155 0.0 +P 14.63383 -0.0 -0.0 0.000155 0.0 0.0 +P 0.0 -0.0 2.92351 0.0 0.0 0.000558 +P 0.0 2.92744 -0.0 0.0 -0.000155 0.0 +P 2.92744 -0.0 -0.0 -0.000155 0.0 0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04803768 stress="-6.80035 0.0 0.0 0.0 -6.80035 0.0 0.0 0.0 -8.36106" pbc="T T T" +In 8.78064 8.78064 8.78064 -0.0 0.0 0.0 +In 10.41422 10.41422 10.18775 -0.000243 -0.000243 0.009217 +In 10.41422 7.14705 7.37353 -0.000243 0.000243 -0.009217 +In 7.14705 10.41422 7.37353 0.000243 -0.000243 -0.009217 +In 7.14705 7.14705 10.18775 0.000243 0.000243 0.009217 +In 13.19443 10.2424 7.30063 0.002136 0.002646 0.00159 +In 13.19443 7.31888 10.26064 0.002136 -0.002646 -0.00159 +In 10.2424 13.19443 7.30063 0.002646 0.002136 0.00159 +In 10.22599 7.33528 13.12769 0.003341 -0.003341 0.008168 +In 7.31888 13.19443 10.26064 -0.002646 0.002136 -0.00159 +In 7.33528 10.22599 13.12769 -0.003341 0.003341 0.008168 +In 10.22599 10.22599 4.43358 0.003341 0.003341 -0.008168 +In 10.2424 4.36685 10.26064 0.002646 -0.002136 -0.00159 +In 4.36685 10.2424 10.26064 -0.002136 0.002646 -0.00159 +In 7.33528 7.33528 4.43358 -0.003341 -0.003341 -0.008168 +In 7.31888 4.36685 7.30063 -0.002646 -0.002136 0.00159 +In 4.36685 7.31888 7.30063 -0.002136 -0.002646 0.00159 +In 13.24475 13.24475 10.26148 0.005283 0.005283 0.003291 +In 13.18 10.24324 13.17145 0.009176 0.004202 0.009987 +In 10.24324 13.18 13.17145 0.004202 0.009176 0.009987 +In 13.18 7.31804 4.38982 0.009176 -0.004202 -0.009987 +In 13.24475 4.31653 7.29979 0.005283 -0.005283 -0.003291 +In 7.31804 13.18 4.38982 -0.004202 0.009176 -0.009987 +In 4.31653 13.24475 7.29979 -0.005283 0.005283 -0.003291 +In 7.31804 4.38128 13.17145 -0.004202 -0.009176 0.009987 +In 4.38128 7.31804 13.17145 -0.009176 -0.004202 0.009987 +In 10.24324 4.38128 4.38982 0.004202 -0.009176 -0.009987 +In 4.38128 10.24324 4.38982 -0.009176 0.004202 -0.009987 +In 4.31653 4.31653 10.26148 -0.005283 -0.005283 0.003291 +In 16.10085 10.24662 10.24522 0.000903 0.000832 0.002501 +In 10.24662 16.10085 10.24522 0.000832 0.000903 0.002501 +In 10.24256 10.24256 16.09198 -0.000316 -0.000316 -0.000983 +In 16.10085 7.31465 7.31606 0.000903 -0.000832 -0.002501 +In 13.1695 13.1695 4.38781 -0.001062 -0.001062 0.000959 +In 13.1695 4.39177 13.17347 -0.001062 0.001062 -0.000959 +In 7.31465 16.10085 7.31606 -0.000832 0.000903 -0.002501 +In 7.31871 7.31871 16.09198 0.000316 0.000316 -0.000983 +In 4.39177 13.1695 13.17347 0.001062 -0.001062 -0.000959 +In 10.24256 7.31871 1.46929 -0.000316 0.000316 0.000983 +In 7.31871 10.24256 1.46929 0.000316 -0.000316 0.000983 +In 10.24662 1.46043 7.31606 0.000832 -0.000903 -0.002501 +In 7.31465 1.46043 10.24522 -0.000832 -0.000903 0.002501 +In 1.46043 10.24662 7.31606 -0.000903 0.000832 -0.002501 +In 1.46043 7.31465 10.24522 -0.000903 -0.000832 0.002501 +In 4.39177 4.39177 4.38781 0.001062 0.001062 0.000959 +In 16.10592 13.17448 7.3109 -0.000569 -0.002151 -0.002507 +In 13.17448 16.10592 7.3109 -0.002151 -0.000569 -0.002507 +In 16.108 7.31629 13.18317 0.000228 -0.000698 -0.000787 +In 13.158 7.31971 16.08601 -0.001362 -0.002077 0.000786 +In 7.31629 16.108 13.18317 -0.000698 0.000228 -0.000787 +In 7.31971 13.158 16.08601 -0.002077 -0.001362 0.000786 +In 16.108 10.24499 4.3781 0.000228 0.000698 0.000787 +In 16.10592 4.38679 10.25037 -0.000569 0.002151 0.002507 +In 10.24499 16.108 4.3781 0.000698 0.000228 0.000787 +In 10.24157 4.40328 16.08601 0.002077 0.001362 0.000786 +In 4.38679 16.10592 10.25037 0.002151 -0.000569 0.002507 +In 4.40328 10.24157 16.08601 0.001362 0.002077 0.000786 +In 13.158 10.24157 1.47527 -0.001362 0.002077 -0.000786 +In 10.24157 13.158 1.47527 0.002077 -0.001362 -0.000786 +In 13.17448 1.45536 10.25037 -0.002151 0.000569 0.002507 +In 10.24499 1.45328 13.18317 0.000698 -0.000228 -0.000787 +In 1.45536 13.17448 10.25037 0.000569 -0.002151 0.002507 +In 1.45328 10.24499 13.18317 -0.000228 0.000698 -0.000787 +In 7.31971 4.40328 1.47527 -0.002077 0.001362 -0.000786 +In 7.31629 1.45328 4.3781 -0.000698 -0.000228 0.000787 +In 4.40328 7.31971 1.47527 0.001362 -0.002077 -0.000786 +In 4.38679 1.45536 7.3109 0.002151 0.000569 -0.002507 +In 1.45328 7.31629 4.3781 -0.000228 -0.000698 0.000787 +In 1.45536 4.38679 7.3109 0.000569 0.002151 -0.002507 +In 16.1025 13.17194 13.18521 -0.001051 -0.001197 -0.000976 +In 13.17194 16.1025 13.18521 -0.001197 -0.001051 -0.000976 +In 13.16572 13.16572 16.09863 -0.000928 -0.000928 0.000509 +In 16.1025 4.38933 4.37607 -0.001051 0.001197 0.000976 +In 4.38933 16.1025 4.37607 0.001197 -0.001051 0.000976 +In 4.39555 4.39555 16.09863 0.000928 0.000928 0.000509 +In 13.16572 4.39555 1.46265 -0.000928 0.000928 -0.000509 +In 13.17194 1.45877 4.37607 -0.001197 0.001051 0.000976 +In 4.39555 13.16572 1.46265 0.000928 -0.000928 -0.000509 +In 1.45877 13.17194 4.37607 0.001051 -0.001197 0.000976 +In 4.38933 1.45877 13.18521 0.001197 0.001051 -0.000976 +In 1.45877 4.38933 13.18521 0.001051 0.001197 -0.000976 +In 16.11459 16.11459 10.2547 0.002993 0.002993 0.003648 +In 16.09105 10.24416 16.10852 0.002425 0.000816 0.002172 +In 10.24416 16.09105 16.10852 0.000816 0.002425 0.002172 +In 16.09105 7.31711 1.45275 0.002425 -0.000816 -0.002172 +In 16.11459 1.44668 7.30657 0.002993 -0.002993 -0.003648 +In 7.31711 16.09105 1.45275 -0.000816 0.002425 -0.002172 +In 1.44668 16.11459 7.30657 -0.002993 0.002993 -0.003648 +In 7.31711 1.47022 16.10852 -0.000816 -0.002425 0.002172 +In 1.47022 7.31711 16.10852 -0.002425 -0.000816 0.002172 +In 10.24416 1.47022 1.45275 0.000816 -0.002425 -0.002172 +In 1.47022 10.24416 1.45275 -0.002425 0.000816 -0.002172 +In 1.44668 1.44668 10.2547 -0.002993 -0.002993 0.003648 +In 16.09525 16.09525 4.38178 0.000281 0.000281 6.8e-5 +In 16.09367 4.39127 16.10365 0.000533 0.000941 0.000115 +In 16.09367 13.17001 1.45763 0.000533 -0.000941 -0.000115 +In 4.39127 16.09367 16.10365 0.000941 0.000533 0.000115 +In 13.17001 16.09367 1.45763 -0.000941 0.000533 -0.000115 +In 16.09525 1.46603 13.1795 0.000281 -0.000281 -6.8e-5 +In 13.17001 1.46761 16.10365 -0.000941 -0.000533 0.000115 +In 1.46603 16.09525 13.1795 -0.000281 0.000281 -6.8e-5 +In 1.46761 13.17001 16.10365 -0.000533 -0.000941 0.000115 +In 4.39127 1.46761 1.45763 0.000941 -0.000533 -0.000115 +In 1.46761 4.39127 1.45763 -0.000533 0.000941 -0.000115 +In 1.46603 1.46603 4.38178 -0.000281 -0.000281 6.8e-5 +In 16.09809 16.09809 16.09969 -0.000329 -0.000329 0.000628 +In 16.09809 1.46318 1.46159 -0.000329 0.000329 -0.000628 +In 1.46318 16.09809 1.46159 0.000329 -0.000329 -0.000628 +In 1.46318 1.46318 16.09969 0.000329 0.000329 0.000628 +P 11.83905 11.83905 8.7277 -0.010143 -0.010143 0.011424 +P 11.71451 8.80542 11.68571 0.007086 0.001675 0.005677 +P 8.80542 11.71451 11.68571 0.001675 0.007086 0.005677 +P 11.71451 8.75586 5.87556 0.007086 -0.001675 -0.005677 +P 11.83905 5.72222 8.83357 -0.010143 0.010143 -0.011424 +P 8.75586 11.71451 5.87556 -0.001675 0.007086 -0.005677 +P 8.75586 5.84677 11.68571 -0.001675 -0.007086 0.005677 +P 5.72222 11.83905 8.83357 0.010143 -0.010143 -0.011424 +P 5.84677 8.75586 11.68571 -0.007086 -0.001675 0.005677 +P 8.80542 5.84677 5.87556 0.001675 -0.007086 -0.005677 +P 5.84677 8.80542 5.87556 -0.007086 0.001675 -0.005677 +P 5.72222 5.72222 8.7277 0.010143 0.010143 0.011424 +P 14.64114 8.78064 8.78064 0.006269 0.0 0.0 +P 8.78064 14.64114 8.78064 -0.0 0.006269 0.0 +P 8.78064 8.78064 14.62273 -0.0 0.0 0.005482 +P 8.78064 8.78064 2.93855 -0.0 0.0 -0.005482 +P 8.78064 2.92013 8.78064 -0.0 -0.006269 0.0 +P 2.92013 8.78064 8.78064 -0.006269 0.0 0.0 +P 14.64498 11.71395 11.71337 0.000652 0.00153 -0.000325 +P 11.71395 14.64498 11.71337 0.00153 0.000652 -0.000325 +P 11.70557 11.70557 14.62675 0.001267 0.001267 0.002992 +P 14.6506 11.71103 5.83823 0.001913 0.002004 0.000362 +P 11.71103 14.6506 5.83823 0.002004 0.001913 0.000362 +P 14.6506 5.85025 11.72304 0.001913 -0.002004 -0.000362 +P 11.69078 5.87049 14.60669 0.001601 -0.001601 0.004839 +P 5.85025 14.6506 11.72304 -0.002004 0.001913 -0.000362 +P 5.87049 11.69078 14.60669 -0.001601 0.001601 0.004839 +P 14.64498 5.84733 5.84791 0.000652 -0.00153 0.000325 +P 11.69078 11.69078 2.95458 0.001601 0.001601 -0.004839 +P 11.71103 2.91068 11.72304 0.002004 -0.001913 -0.000362 +P 5.84733 14.64498 5.84791 -0.00153 0.000652 0.000325 +P 5.8557 5.8557 14.62675 -0.001267 -0.001267 0.002992 +P 2.91068 11.71103 11.72304 -0.001913 0.002004 -0.000362 +P 11.70557 5.8557 2.93452 0.001267 -0.001267 -0.002992 +P 11.71395 2.91629 5.84791 0.00153 -0.000652 0.000325 +P 5.8557 11.70557 2.93452 -0.001267 0.001267 -0.002992 +P 2.91629 11.71395 5.84791 -0.000652 0.00153 0.000325 +P 5.84733 2.91629 11.71337 -0.00153 -0.000652 -0.000325 +P 2.91629 5.84733 11.71337 -0.000652 -0.00153 -0.000325 +P 5.87049 5.87049 2.95458 -0.001601 -0.001601 -0.004839 +P 5.85025 2.91068 5.83823 -0.002004 -0.001913 0.000362 +P 2.91068 5.85025 5.83823 -0.001913 -0.002004 0.000362 +P 14.6769 14.6769 8.76618 0.003594 0.003594 -0.00435 +P 14.63834 8.78055 14.63849 0.006382 -0.002899 0.006284 +P 8.78055 14.63834 14.63849 -0.002899 0.006382 0.006284 +P 14.63834 8.78073 2.92279 0.006382 0.002899 -0.006284 +P 14.6769 2.88437 8.7951 0.003594 -0.003594 0.00435 +P 8.78073 14.63834 2.92279 0.002899 0.006382 -0.006284 +P 8.78073 2.92293 14.63849 0.002899 -0.006382 0.006284 +P 2.88437 14.6769 8.7951 -0.003594 0.003594 0.00435 +P 2.92293 8.78073 14.63849 -0.006382 0.002899 0.006284 +P 8.78055 2.92293 2.92279 -0.002899 -0.006382 -0.006284 +P 2.92293 8.78055 2.92279 -0.006382 -0.002899 -0.006284 +P 2.88437 2.88437 8.76618 -0.003594 -0.003594 -0.00435 +P 0.0 11.71042 8.78064 -0.0 0.001188 0.0 +P 0.0 8.78064 11.71102 -0.0 0.0 0.001617 +P 11.71042 -0.0 8.78064 0.001188 0.0 0.0 +P 8.78064 -0.0 11.71102 -0.0 0.0 0.001617 +P 11.70232 8.78064 -0.0 -0.000137 0.0 0.0 +P 8.78064 11.70232 -0.0 -0.0 -0.000137 0.0 +P 0.0 8.78064 5.85026 -0.0 0.0 -0.001617 +P 0.0 5.85085 8.78064 -0.0 -0.001188 0.0 +P 8.78064 -0.0 5.85026 -0.0 0.0 -0.001617 +P 5.85085 -0.0 8.78064 -0.001188 0.0 0.0 +P 8.78064 5.85896 -0.0 -0.0 0.000137 0.0 +P 5.85896 8.78064 -0.0 0.000137 0.0 0.0 +P 14.63209 14.63209 14.64275 -0.000438 -0.000438 0.000206 +P 14.63141 14.63141 2.92134 -0.000158 -0.000158 -0.00015 +P 14.63141 2.92986 14.63994 -0.000158 0.000158 0.00015 +P 2.92986 14.63141 14.63994 0.000158 -0.000158 0.00015 +P 14.63209 2.92919 2.91852 -0.000438 0.000438 -0.000206 +P 2.92919 14.63209 2.91852 0.000438 -0.000438 -0.000206 +P 2.92919 2.92919 14.64275 0.000438 0.000438 0.000206 +P 2.92986 2.92986 2.92134 0.000158 0.000158 -0.00015 +P 17.55946 14.63648 11.71934 -0.00084 0.000991 -0.001091 +P 17.55719 11.70707 14.65044 0.000235 -0.000512 -0.000352 +P 14.63648 17.55946 11.71934 0.000991 -0.00084 -0.001091 +P 14.62194 11.70335 0.00758 0.000512 -0.000525 9.1e-5 +P 11.70707 17.55719 14.65044 -0.000512 0.000235 -0.000352 +P 11.70335 14.62194 0.00758 -0.000525 0.000512 9.1e-5 +P 0.00181 14.63648 5.84194 0.00084 0.000991 0.001091 +P 14.63648 0.00181 5.84194 0.000991 0.00084 0.001091 +P 0.00409 5.8542 14.65044 -0.000235 0.000512 -0.000352 +P 14.62194 5.85793 17.55369 0.000512 0.000525 -9.1e-5 +P 0.00409 11.70707 2.91083 -0.000235 -0.000512 0.000352 +P 5.8542 0.00409 14.65044 0.000512 -0.000235 -0.000352 +P 5.85793 14.62194 17.55369 0.000525 0.000512 -9.1e-5 +P 11.70707 0.00409 2.91083 -0.000512 -0.000235 0.000352 +P 0.00181 2.9248 11.71934 0.00084 -0.000991 -0.001091 +P 11.70335 2.93934 17.55369 -0.000525 -0.000512 -9.1e-5 +P 17.55719 5.8542 2.91083 0.000235 0.000512 0.000352 +P 2.9248 0.00181 11.71934 -0.000991 0.00084 -0.001091 +P 17.55946 2.9248 5.84194 -0.00084 -0.000991 0.001091 +P 2.93934 11.70335 17.55369 -0.000512 -0.000525 -9.1e-5 +P 5.8542 17.55719 2.91083 0.000512 0.000235 0.000352 +P 2.9248 17.55946 5.84194 -0.000991 -0.00084 0.001091 +P 5.85793 2.93934 0.00758 0.000525 -0.000512 9.1e-5 +P 2.93934 5.85793 0.00758 -0.000512 0.000525 9.1e-5 +P 0.0 -0.0 8.78064 -0.0 0.0 0.0 +P 0.0 8.78064 -0.0 -0.0 0.0 0.0 +P 8.78064 -0.0 -0.0 -0.0 0.0 0.0 +P 0.0 -0.0 14.63778 -0.0 0.0 0.000272 +P 0.0 14.63384 -0.0 -0.0 -0.000691 0.0 +P 14.63384 -0.0 -0.0 -0.000691 0.0 0.0 +P 0.0 -0.0 2.92349 -0.0 0.0 -0.000272 +P 0.0 2.92744 -0.0 -0.0 0.000691 0.0 +P 2.92744 -0.0 -0.0 0.000691 0.0 0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04777339 stress="-6.79455 0.0 -0.0 0.0 -6.79455 -0.0 -0.0 -0.0 -8.35156" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +In 10.41512 10.41512 10.18896 -0.01173 -0.01173 0.018247 +In 10.41512 7.14615 7.37232 -0.01173 0.01173 -0.018247 +In 7.14615 10.41512 7.37232 0.01173 -0.01173 -0.018247 +In 7.14615 7.14615 10.18896 0.01173 0.01173 0.018247 +In 13.19487 10.24233 7.30092 -0.000588 0.003622 0.000742 +In 13.19487 7.31895 10.26036 -0.000588 -0.003622 -0.000742 +In 10.24233 13.19487 7.30092 0.003622 -0.000588 0.000742 +In 10.22608 7.3352 13.12833 0.003439 -0.003439 0.005974 +In 7.31895 13.19487 10.26036 -0.003622 -0.000588 -0.000742 +In 7.3352 10.22608 13.12833 -0.003439 0.003439 0.005974 +In 10.22608 10.22608 4.43294 0.003439 0.003439 -0.005974 +In 10.24233 4.3664 10.26036 0.003622 0.000588 -0.000742 +In 4.3664 10.24233 10.26036 0.000588 0.003622 -0.000742 +In 7.3352 7.3352 4.43294 -0.003439 -0.003439 -0.005974 +In 7.31895 4.3664 7.30092 -0.003622 0.000588 0.000742 +In 4.3664 7.31895 7.30092 0.000588 -0.003622 0.000742 +In 13.24557 13.24557 10.26209 -0.001548 -0.001548 -0.007887 +In 13.18085 10.24355 13.17249 0.007124 0.002345 0.006422 +In 10.24355 13.18085 13.17249 0.002345 0.007124 0.006422 +In 13.18085 7.31772 4.38879 0.007124 -0.002345 -0.006422 +In 13.24557 4.3157 7.29918 -0.001548 0.001548 0.007887 +In 7.31772 13.18085 4.38879 -0.002345 0.007124 -0.006422 +In 4.3157 13.24557 7.29918 0.001548 -0.001548 0.007887 +In 7.31772 4.38043 13.17249 -0.002345 -0.007124 0.006422 +In 4.38043 7.31772 13.17249 -0.007124 -0.002345 0.006422 +In 10.24355 4.38043 4.38879 0.002345 -0.007124 -0.006422 +In 4.38043 10.24355 4.38879 -0.007124 0.002345 -0.006422 +In 4.3157 4.3157 10.26209 0.001548 0.001548 -0.007887 +In 16.10087 10.24665 10.24537 0.00172 0.001464 0.001906 +In 10.24665 16.10087 10.24537 0.001464 0.00172 0.001906 +In 10.24257 10.24257 16.09181 -0.000256 -0.000256 0.000775 +In 16.10087 7.31462 7.3159 0.00172 -0.001464 -0.001906 +In 13.16947 13.16947 4.38782 -0.001117 -0.001117 0.000755 +In 13.16947 4.39181 13.17345 -0.001117 0.001117 -0.000755 +In 7.31462 16.10087 7.3159 -0.001464 0.00172 -0.001906 +In 7.3187 7.3187 16.09181 0.000256 0.000256 0.000775 +In 4.39181 13.16947 13.17345 0.001117 -0.001117 -0.000755 +In 10.24257 7.3187 1.46947 -0.000256 0.000256 -0.000775 +In 7.3187 10.24257 1.46947 0.000256 -0.000256 -0.000775 +In 10.24665 1.4604 7.3159 0.001464 -0.00172 -0.001906 +In 7.31462 1.4604 10.24537 -0.001464 -0.00172 0.001906 +In 1.4604 10.24665 7.3159 -0.00172 0.001464 -0.001906 +In 1.4604 7.31462 10.24537 -0.00172 -0.001464 0.001906 +In 4.39181 4.39181 4.38782 0.001117 0.001117 0.000755 +In 16.10577 13.17429 7.31076 0.001712 -0.00037 -0.001999 +In 13.17429 16.10577 7.31076 -0.00037 0.001712 -0.001999 +In 16.10784 7.31617 13.18312 0.002208 0.000643 -0.000239 +In 13.15794 7.3196 16.0859 -0.001 -0.001433 0.002967 +In 7.31617 16.10784 13.18312 0.000643 0.002208 -0.000239 +In 7.3196 13.15794 16.0859 -0.001433 -0.001 0.002967 +In 16.10784 10.24511 4.37815 0.002208 -0.000643 0.000239 +In 16.10577 4.38699 10.25051 0.001712 0.00037 0.001999 +In 10.24511 16.10784 4.37815 -0.000643 0.002208 0.000239 +In 10.24167 4.40333 16.0859 0.001433 0.001 0.002967 +In 4.38699 16.10577 10.25051 0.00037 0.001712 0.001999 +In 4.40333 10.24167 16.0859 0.001 0.001433 0.002967 +In 13.15794 10.24167 1.47537 -0.001 0.001433 -0.002967 +In 10.24167 13.15794 1.47537 0.001433 -0.001 -0.002967 +In 13.17429 1.45551 10.25051 -0.00037 -0.001712 0.001999 +In 10.24511 1.45344 13.18312 -0.000643 -0.002208 -0.000239 +In 1.45551 13.17429 10.25051 -0.001712 -0.00037 0.001999 +In 1.45344 10.24511 13.18312 -0.002208 -0.000643 -0.000239 +In 7.3196 4.40333 1.47537 -0.001433 0.001 -0.002967 +In 7.31617 1.45344 4.37815 0.000643 -0.002208 0.000239 +In 4.40333 7.3196 1.47537 0.001 -0.001433 -0.002967 +In 4.38699 1.45551 7.31076 0.00037 -0.001712 -0.001999 +In 1.45344 7.31617 4.37815 -0.002208 0.000643 0.000239 +In 1.45551 4.38699 7.31076 -0.001712 0.00037 -0.001999 +In 16.10236 13.17185 13.18519 0.00044 -0.000265 -0.001558 +In 13.17185 16.10236 13.18519 -0.000265 0.00044 -0.001558 +In 13.16561 13.16561 16.0986 3.9e-5 3.9e-5 0.001548 +In 16.10236 4.38943 4.37609 0.00044 0.000265 0.001558 +In 4.38943 16.10236 4.37609 0.000265 0.00044 0.001558 +In 4.39566 4.39566 16.0986 -3.9e-5 -3.9e-5 0.001548 +In 13.16561 4.39566 1.46267 3.9e-5 -3.9e-5 -0.001548 +In 13.17185 1.45892 4.37609 -0.000265 -0.00044 0.001558 +In 4.39566 13.16561 1.46267 -3.9e-5 3.9e-5 -0.001548 +In 1.45892 13.17185 4.37609 -0.00044 -0.000265 0.001558 +In 4.38943 1.45892 13.18519 0.000265 -0.00044 -0.001558 +In 1.45892 4.38943 13.18519 -0.00044 0.000265 -0.001558 +In 16.11465 16.11465 10.25478 0.004513 0.004513 0.003103 +In 16.09113 10.24417 16.10853 0.00375 0.000622 0.00397 +In 10.24417 16.09113 16.10853 0.000622 0.00375 0.00397 +In 16.09113 7.3171 1.45274 0.00375 -0.000622 -0.00397 +In 16.11465 1.44662 7.30649 0.004513 -0.004513 -0.003103 +In 7.3171 16.09113 1.45274 -0.000622 0.00375 -0.00397 +In 1.44662 16.11465 7.30649 -0.004513 0.004513 -0.003103 +In 7.3171 1.47014 16.10853 -0.000622 -0.00375 0.00397 +In 1.47014 7.3171 16.10853 -0.00375 -0.000622 0.00397 +In 10.24417 1.47014 1.45274 0.000622 -0.00375 -0.00397 +In 1.47014 10.24417 1.45274 -0.00375 0.000622 -0.00397 +In 1.44662 1.44662 10.25478 -0.004513 -0.004513 0.003103 +In 16.09525 16.09525 4.38171 0.000704 0.000704 0.001077 +In 16.09371 4.39136 16.10359 0.00046 0.000379 0.000918 +In 16.09371 13.16992 1.45769 0.00046 -0.000379 -0.000918 +In 4.39136 16.09371 16.10359 0.000379 0.00046 0.000918 +In 13.16992 16.09371 1.45769 -0.000379 0.00046 -0.000918 +In 16.09525 1.46603 13.17957 0.000704 -0.000704 -0.001077 +In 13.16992 1.46757 16.10359 -0.000379 -0.00046 0.000918 +In 1.46603 16.09525 13.17957 -0.000704 0.000704 -0.001077 +In 1.46757 13.16992 16.10359 -0.00046 -0.000379 0.000918 +In 4.39136 1.46757 1.45769 0.000379 -0.00046 -0.000918 +In 1.46757 4.39136 1.45769 -0.00046 0.000379 -0.000918 +In 1.46603 1.46603 4.38171 -0.000704 -0.000704 0.001077 +In 16.09805 16.09805 16.09973 0.000179 0.000179 0.000469 +In 16.09805 1.46323 1.46155 0.000179 -0.000179 -0.000469 +In 1.46323 16.09805 1.46155 -0.000179 0.000179 -0.000469 +In 1.46323 1.46323 16.09973 -0.000179 -0.000179 0.000469 +P 11.83867 11.83867 8.7277 0.000377 0.000377 0.014759 +P 11.71602 8.80443 11.68741 -0.000119 0.011871 -0.003088 +P 8.80443 11.71602 11.68741 0.011871 -0.000119 -0.003088 +P 11.71602 8.75685 5.87386 -0.000119 -0.011871 0.003088 +P 11.83867 5.72261 8.83357 0.000377 -0.000377 -0.014759 +P 8.75685 11.71602 5.87386 -0.011871 -0.000119 0.003088 +P 8.75685 5.84526 11.68741 -0.011871 0.000119 -0.003088 +P 5.72261 11.83867 8.83357 -0.000377 0.000377 -0.014759 +P 5.84526 8.75685 11.68741 0.000119 -0.011871 -0.003088 +P 8.80443 5.84526 5.87386 0.011871 0.000119 0.003088 +P 5.84526 8.80443 5.87386 0.000119 0.011871 0.003088 +P 5.72261 5.72261 8.7277 -0.000377 -0.000377 0.014759 +P 14.64148 8.78064 8.78064 0.006323 -0.0 -0.0 +P 8.78064 14.64148 8.78064 0.0 0.006323 -0.0 +P 8.78064 8.78064 14.62273 0.0 -0.0 0.006508 +P 8.78064 8.78064 2.93854 0.0 -0.0 -0.006508 +P 8.78064 2.91979 8.78064 0.0 -0.006323 -0.0 +P 2.91979 8.78064 8.78064 -0.006323 -0.0 -0.0 +P 14.64475 11.714 11.71326 0.00397 0.000364 0.00201 +P 11.714 14.64475 11.71326 0.000364 0.00397 0.00201 +P 11.70561 11.70561 14.62663 0.001481 0.001481 0.006099 +P 14.65065 11.71091 5.8383 0.000684 0.003839 -0.00015 +P 11.71091 14.65065 5.8383 0.003839 0.000684 -0.00015 +P 14.65065 5.85036 11.72298 0.000684 -0.003839 0.00015 +P 11.69067 5.8706 14.60682 0.004441 -0.004441 0.005736 +P 5.85036 14.65065 11.72298 -0.003839 0.000684 0.00015 +P 5.8706 11.69067 14.60682 -0.004441 0.004441 0.005736 +P 14.64475 5.84727 5.84802 0.00397 -0.000364 -0.00201 +P 11.69067 11.69067 2.95446 0.004441 0.004441 -0.005736 +P 11.71091 2.91063 11.72298 0.003839 -0.000684 0.00015 +P 5.84727 14.64475 5.84802 -0.000364 0.00397 -0.00201 +P 5.85566 5.85566 14.62663 -0.001481 -0.001481 0.006099 +P 2.91063 11.71091 11.72298 -0.000684 0.003839 0.00015 +P 11.70561 5.85566 2.93465 0.001481 -0.001481 -0.006099 +P 11.714 2.91652 5.84802 0.000364 -0.00397 -0.00201 +P 5.85566 11.70561 2.93465 -0.001481 0.001481 -0.006099 +P 2.91652 11.714 5.84802 -0.00397 0.000364 -0.00201 +P 5.84727 2.91652 11.71326 -0.000364 -0.00397 0.00201 +P 2.91652 5.84727 11.71326 -0.00397 -0.000364 0.00201 +P 5.8706 5.8706 2.95446 -0.004441 -0.004441 -0.005736 +P 5.85036 2.91063 5.8383 -0.003839 -0.000684 -0.00015 +P 2.91063 5.85036 5.8383 -0.000684 -0.003839 -0.00015 +P 14.67733 14.67733 8.76603 0.001099 0.001099 -0.00483 +P 14.63871 8.78051 14.63889 0.006519 -0.004334 0.006153 +P 8.78051 14.63871 14.63889 -0.004334 0.006519 0.006153 +P 14.63871 8.78077 2.92238 0.006519 0.004334 -0.006153 +P 14.67733 2.88394 8.79525 0.001099 -0.001099 0.00483 +P 8.78077 14.63871 2.92238 0.004334 0.006519 -0.006153 +P 8.78077 2.92257 14.63889 0.004334 -0.006519 0.006153 +P 2.88394 14.67733 8.79525 -0.001099 0.001099 0.00483 +P 2.92257 8.78077 14.63889 -0.006519 0.004334 0.006153 +P 8.78051 2.92257 2.92238 -0.004334 -0.006519 -0.006153 +P 2.92257 8.78051 2.92238 -0.006519 -0.004334 -0.006153 +P 2.88394 2.88394 8.76603 -0.001099 -0.001099 -0.00483 +P 0.0 11.71041 8.78064 0.0 0.001221 -0.0 +P 0.0 8.78064 11.711 0.0 -0.0 0.003409 +P 11.71041 -0.0 8.78064 0.001221 -0.0 -0.0 +P 8.78064 -0.0 11.711 0.0 -0.0 0.003409 +P 11.70227 8.78064 -0.0 0.000512 -0.0 -0.0 +P 8.78064 11.70227 -0.0 0.0 0.000512 -0.0 +P 0.0 8.78064 5.85027 0.0 -0.0 -0.003409 +P 0.0 5.85086 8.78064 0.0 -0.001221 -0.0 +P 8.78064 -0.0 5.85027 0.0 -0.0 -0.003409 +P 5.85086 -0.0 8.78064 -0.001221 -0.0 -0.0 +P 8.78064 5.85901 -0.0 0.0 -0.000512 -0.0 +P 5.85901 8.78064 -0.0 -0.000512 -0.0 -0.0 +P 14.6321 14.6321 14.64276 -0.001295 -0.001295 0.000434 +P 14.63147 14.63147 2.92129 -0.001276 -0.001276 0.000351 +P 14.63147 2.9298 14.63998 -0.001276 0.001276 -0.000351 +P 2.9298 14.63147 14.63998 0.001276 -0.001276 -0.000351 +P 14.6321 2.92918 2.91851 -0.001295 0.001295 -0.000434 +P 2.92918 14.6321 2.91851 0.001295 -0.001295 -0.000434 +P 2.92918 2.92918 14.64276 0.001295 0.001295 0.000434 +P 2.9298 2.9298 2.92129 0.001276 0.001276 0.000351 +P 17.55939 14.63659 11.71925 -2.1e-5 -0.001122 0.000162 +P 17.55716 11.70701 14.65045 0.000404 -0.000101 -0.001416 +P 14.63659 17.55939 11.71925 -0.001122 -2.1e-5 0.000162 +P 14.62202 11.70328 0.00753 -0.000182 6.3e-5 0.000537 +P 11.70701 17.55716 14.65045 -0.000101 0.000404 -0.001416 +P 11.70328 14.62202 0.00753 6.3e-5 -0.000182 0.000537 +P 0.00189 14.63659 5.84202 2.1e-5 -0.001122 -0.000162 +P 14.63659 0.00189 5.84202 -0.001122 2.1e-5 -0.000162 +P 0.00412 5.85427 14.65045 -0.000404 0.000101 -0.001416 +P 14.62202 5.85799 17.55374 -0.000182 -6.3e-5 -0.000537 +P 0.00412 11.70701 2.91082 -0.000404 -0.000101 0.001416 +P 5.85427 0.00412 14.65045 0.000101 -0.000404 -0.001416 +P 5.85799 14.62202 17.55374 -6.3e-5 -0.000182 -0.000537 +P 11.70701 0.00412 2.91082 -0.000101 -0.000404 0.001416 +P 0.00189 2.92468 11.71925 2.1e-5 0.001122 0.000162 +P 11.70328 2.93926 17.55374 6.3e-5 0.000182 -0.000537 +P 17.55716 5.85427 2.91082 0.000404 0.000101 0.001416 +P 2.92468 0.00189 11.71925 0.001122 2.1e-5 0.000162 +P 17.55939 2.92468 5.84202 -2.1e-5 0.001122 -0.000162 +P 2.93926 11.70328 17.55374 0.000182 6.3e-5 -0.000537 +P 5.85427 17.55716 2.91082 0.000101 0.000404 0.001416 +P 2.92468 17.55939 5.84202 0.001122 -2.1e-5 -0.000162 +P 5.85799 2.93926 0.00753 -6.3e-5 0.000182 0.000537 +P 2.93926 5.85799 0.00753 0.000182 -6.3e-5 0.000537 +P 0.0 -0.0 8.78064 0.0 -0.0 -0.0 +P 0.0 8.78064 -0.0 0.0 -0.0 -0.0 +P 8.78064 -0.0 -0.0 0.0 -0.0 -0.0 +P 0.0 -0.0 14.6378 0.0 -0.0 0.000995 +P 0.0 14.63385 -0.0 0.0 -0.001432 -0.0 +P 14.63385 -0.0 -0.0 -0.001432 -0.0 -0.0 +P 0.0 -0.0 2.92348 0.0 -0.0 -0.000995 +P 0.0 2.92743 -0.0 0.0 0.001432 -0.0 +P 2.92743 -0.0 -0.0 0.001432 -0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04713267 stress="-6.79182 0.0 -0.0 0.0 -6.79182 -0.0 -0.0 -0.0 -8.3356" pbc="T T T" +In 8.78064 8.78064 8.78064 0.0 0.0 0.0 +In 10.41472 10.41472 10.19117 -0.010638 -0.010638 0.011631 +In 10.41472 7.14655 7.37011 -0.010638 0.010638 -0.011631 +In 7.14655 10.41472 7.37011 0.010638 -0.010638 -0.011631 +In 7.14655 7.14655 10.19117 0.010638 0.010638 0.011631 +In 13.1951 10.24257 7.30115 -0.002987 0.002359 0.002378 +In 13.1951 7.3187 10.26013 -0.002987 -0.002359 -0.002378 +In 10.24257 13.1951 7.30115 0.002359 -0.002987 0.002378 +In 10.2264 7.33487 13.1292 0.002205 -0.002205 -6.6e-5 +In 7.3187 13.1951 10.26013 -0.002359 -0.002987 -0.002378 +In 7.33487 10.2264 13.1292 -0.002205 0.002205 -6.6e-5 +In 10.2264 10.2264 4.43207 0.002205 0.002205 6.6e-5 +In 10.24257 4.36618 10.26013 0.002359 0.002987 -0.002378 +In 4.36618 10.24257 10.26013 0.002987 0.002359 -0.002378 +In 7.33487 7.33487 4.43207 -0.002205 -0.002205 6.6e-5 +In 7.3187 4.36618 7.30115 -0.002359 0.002987 0.002378 +In 4.36618 7.3187 7.30115 0.002987 -0.002359 0.002378 +In 13.24595 13.24595 10.26183 -0.00108 -0.00108 -0.006129 +In 13.18194 10.24393 13.17363 0.005471 0.000136 0.004735 +In 10.24393 13.18194 13.17363 0.000136 0.005471 0.004735 +In 13.18194 7.31734 4.38764 0.005471 -0.000136 -0.004735 +In 13.24595 4.31532 7.29945 -0.00108 0.00108 0.006129 +In 7.31734 13.18194 4.38764 -0.000136 0.005471 -0.004735 +In 4.31532 13.24595 7.29945 0.00108 -0.00108 0.006129 +In 7.31734 4.37933 13.17363 -0.000136 -0.005471 0.004735 +In 4.37933 7.31734 13.17363 -0.005471 -0.000136 0.004735 +In 10.24393 4.37933 4.38764 0.000136 -0.005471 -0.004735 +In 4.37933 10.24393 4.38764 -0.005471 0.000136 -0.004735 +In 4.31532 4.31532 10.26183 0.00108 0.00108 -0.006129 +In 16.10102 10.24679 10.24562 0.002531 0.000922 0.001104 +In 10.24679 16.10102 10.24562 0.000922 0.002531 0.001104 +In 10.24256 10.24256 16.09176 0.000291 0.000291 0.002774 +In 16.10102 7.31449 7.31565 0.002531 -0.000922 -0.001104 +In 13.16935 13.16935 4.38789 0.000595 0.000595 -0.000116 +In 13.16935 4.39192 13.17338 0.000595 -0.000595 0.000116 +In 7.31449 16.10102 7.31565 -0.000922 0.002531 -0.001104 +In 7.31872 7.31872 16.09176 -0.000291 -0.000291 0.002774 +In 4.39192 13.16935 13.17338 -0.000595 0.000595 0.000116 +In 10.24256 7.31872 1.46951 0.000291 -0.000291 -0.002774 +In 7.31872 10.24256 1.46951 -0.000291 0.000291 -0.002774 +In 10.24679 1.46025 7.31565 0.000922 -0.002531 -0.001104 +In 7.31449 1.46025 10.24562 -0.000922 -0.002531 0.001104 +In 1.46025 10.24679 7.31565 -0.002531 0.000922 -0.001104 +In 1.46025 7.31449 10.24562 -0.002531 -0.000922 0.001104 +In 4.39192 4.39192 4.38789 -0.000595 -0.000595 -0.000116 +In 16.10582 13.17414 7.31051 0.002486 0.001371 4.9e-5 +In 13.17414 16.10582 7.31051 0.001371 0.002486 4.9e-5 +In 16.10792 7.31615 13.18307 0.001482 -0.000176 -0.000244 +In 13.15783 7.31942 16.08608 0.000984 0.000331 0.003843 +In 7.31615 16.10792 13.18307 -0.000176 0.001482 -0.000244 +In 7.31942 13.15783 16.08608 0.000331 0.000984 0.003843 +In 16.10792 10.24513 4.3782 0.001482 0.000176 0.000244 +In 16.10582 4.38713 10.25076 0.002486 -0.001371 -4.9e-5 +In 10.24513 16.10792 4.3782 0.000176 0.001482 0.000244 +In 10.24185 4.40344 16.08608 -0.000331 -0.000984 0.003843 +In 4.38713 16.10582 10.25076 -0.001371 0.002486 -4.9e-5 +In 4.40344 10.24185 16.08608 -0.000984 -0.000331 0.003843 +In 13.15783 10.24185 1.4752 0.000984 -0.000331 -0.003843 +In 10.24185 13.15783 1.4752 -0.000331 0.000984 -0.003843 +In 13.17414 1.45546 10.25076 0.001371 -0.002486 -4.9e-5 +In 10.24513 1.45336 13.18307 0.000176 -0.001482 -0.000244 +In 1.45546 13.17414 10.25076 -0.002486 0.001371 -4.9e-5 +In 1.45336 10.24513 13.18307 -0.001482 0.000176 -0.000244 +In 7.31942 4.40344 1.4752 0.000331 -0.000984 -0.003843 +In 7.31615 1.45336 4.3782 -0.000176 -0.001482 0.000244 +In 4.40344 7.31942 1.4752 -0.000984 0.000331 -0.003843 +In 4.38713 1.45546 7.31051 -0.001371 -0.002486 4.9e-5 +In 1.45336 7.31615 4.3782 -0.001482 -0.000176 0.000244 +In 1.45546 4.38713 7.31051 -0.002486 -0.001371 4.9e-5 +In 16.10231 13.17177 13.18505 0.000978 0.001279 0.000258 +In 13.17177 16.10231 13.18505 0.001279 0.000978 0.000258 +In 13.16555 13.16555 16.09871 0.001632 0.001632 0.002716 +In 16.10231 4.38951 4.37622 0.000978 -0.001279 -0.000258 +In 4.38951 16.10231 4.37622 -0.001279 0.000978 -0.000258 +In 4.39573 4.39573 16.09871 -0.001632 -0.001632 0.002716 +In 13.16555 4.39573 1.46256 0.001632 -0.001632 -0.002716 +In 13.17177 1.45897 4.37622 0.001279 -0.000978 -0.000258 +In 4.39573 13.16555 1.46256 -0.001632 0.001632 -0.002716 +In 1.45897 13.17177 4.37622 -0.000978 0.001279 -0.000258 +In 4.38951 1.45897 13.18505 -0.001279 -0.000978 0.000258 +In 1.45897 4.38951 13.18505 -0.000978 -0.001279 0.000258 +In 16.11505 16.11505 10.25508 0.001121 0.001121 0.000522 +In 16.09148 10.24423 16.10886 0.003271 0.001742 0.003203 +In 10.24423 16.09148 16.10886 0.001742 0.003271 0.003203 +In 16.09148 7.31704 1.45242 0.003271 -0.001742 -0.003203 +In 16.11505 1.44622 7.30619 0.001121 -0.001121 -0.000522 +In 7.31704 16.09148 1.45242 -0.001742 0.003271 -0.003203 +In 1.44622 16.11505 7.30619 -0.001121 0.001121 -0.000522 +In 7.31704 1.46979 16.10886 -0.001742 -0.003271 0.003203 +In 1.46979 7.31704 16.10886 -0.003271 -0.001742 0.003203 +In 10.24423 1.46979 1.45242 0.001742 -0.003271 -0.003203 +In 1.46979 10.24423 1.45242 -0.003271 0.001742 -0.003203 +In 1.44622 1.44622 10.25508 -0.001121 -0.001121 0.000522 +In 16.0953 16.0953 4.38175 -0.00017 -0.00017 0.00034 +In 16.09377 4.39144 16.10363 -0.0003 -0.000134 -0.000337 +In 16.09377 13.16984 1.45765 -0.0003 0.000134 0.000337 +In 4.39144 16.09377 16.10363 -0.000134 -0.0003 -0.000337 +In 13.16984 16.09377 1.45765 0.000134 -0.0003 0.000337 +In 16.0953 1.46597 13.17952 -0.00017 0.00017 -0.00034 +In 13.16984 1.46751 16.10363 0.000134 0.0003 -0.000337 +In 1.46597 16.0953 13.17952 0.00017 -0.00017 -0.00034 +In 1.46751 13.16984 16.10363 0.0003 0.000134 -0.000337 +In 4.39144 1.46751 1.45765 -0.000134 0.0003 0.000337 +In 1.46751 4.39144 1.45765 0.0003 -0.000134 0.000337 +In 1.46597 1.46597 4.38175 0.00017 0.00017 0.00034 +In 16.09803 16.09803 16.09979 -0.000482 -0.000482 3.0e-5 +In 16.09803 1.46324 1.46149 -0.000482 0.000482 -3.0e-5 +In 1.46324 16.09803 1.46149 0.000482 -0.000482 -3.0e-5 +In 1.46324 1.46324 16.09979 0.000482 0.000482 3.0e-5 +P 11.83846 11.83846 8.72889 -0.003652 -0.003652 0.010507 +P 11.71692 8.80478 11.6882 -0.000105 0.005498 0.000324 +P 8.80478 11.71692 11.6882 0.005498 -0.000105 0.000324 +P 11.71692 8.75649 5.87307 -0.000105 -0.005498 -0.000324 +P 11.83846 5.72281 8.83238 -0.003652 0.003652 -0.010507 +P 8.75649 11.71692 5.87307 -0.005498 -0.000105 -0.000324 +P 8.75649 5.84435 11.6882 -0.005498 0.000105 0.000324 +P 5.72281 11.83846 8.83238 0.003652 -0.003652 -0.010507 +P 5.84435 8.75649 11.6882 0.000105 -0.005498 0.000324 +P 8.80478 5.84435 5.87307 0.005498 0.000105 -0.000324 +P 5.84435 8.80478 5.87307 0.000105 0.005498 -0.000324 +P 5.72281 5.72281 8.72889 0.003652 0.003652 0.010507 +P 14.6422 8.78064 8.78064 0.002765 0.0 0.0 +P 8.78064 14.6422 8.78064 0.0 0.002765 0.0 +P 8.78064 8.78064 14.62326 0.0 0.0 0.002726 +P 8.78064 8.78064 2.93802 0.0 0.0 -0.002726 +P 8.78064 2.91908 8.78064 0.0 -0.002765 0.0 +P 2.91908 8.78064 8.78064 -0.002765 0.0 0.0 +P 14.64493 11.71406 11.71335 0.002561 0.001452 0.000845 +P 11.71406 14.64493 11.71335 0.001452 0.002561 0.000845 +P 11.70576 11.70576 14.62704 0.00076 0.00076 0.004751 +P 14.65074 11.71115 5.83833 -0.000313 0.001152 -0.001441 +P 11.71115 14.65074 5.83833 0.001152 -0.000313 -0.001441 +P 14.65074 5.85012 11.72295 -0.000313 -0.001152 0.001441 +P 11.69097 5.87031 14.60735 0.003935 -0.003935 0.00366 +P 5.85012 14.65074 11.72295 -0.001152 -0.000313 0.001441 +P 5.87031 11.69097 14.60735 -0.003935 0.003935 0.00366 +P 14.64493 5.84721 5.84793 0.002561 -0.001452 -0.000845 +P 11.69097 11.69097 2.95392 0.003935 0.003935 -0.00366 +P 11.71115 2.91054 11.72295 0.001152 0.000313 0.001441 +P 5.84721 14.64493 5.84793 -0.001452 0.002561 -0.000845 +P 5.85552 5.85552 14.62704 -0.00076 -0.00076 0.004751 +P 2.91054 11.71115 11.72295 0.000313 0.001152 0.001441 +P 11.70576 5.85552 2.93423 0.00076 -0.00076 -0.004751 +P 11.71406 2.91634 5.84793 0.001452 -0.002561 -0.000845 +P 5.85552 11.70576 2.93423 -0.00076 0.00076 -0.004751 +P 2.91634 11.71406 5.84793 -0.002561 0.001452 -0.000845 +P 5.84721 2.91634 11.71335 -0.001452 -0.002561 0.000845 +P 2.91634 5.84721 11.71335 -0.002561 -0.001452 0.000845 +P 5.87031 5.87031 2.95392 -0.003935 -0.003935 -0.00366 +P 5.85012 2.91054 5.83833 -0.001152 0.000313 -0.001441 +P 2.91054 5.85012 5.83833 0.000313 -0.001152 -0.001441 +P 14.67768 14.67768 8.76555 0.001512 0.001512 -0.00146 +P 14.63945 8.78013 14.63963 0.003315 -0.003394 0.004617 +P 8.78013 14.63945 14.63963 -0.003394 0.003315 0.004617 +P 14.63945 8.78114 2.92164 0.003315 0.003394 -0.004617 +P 14.67768 2.8836 8.79573 0.001512 -0.001512 0.00146 +P 8.78114 14.63945 2.92164 0.003394 0.003315 -0.004617 +P 8.78114 2.92182 14.63963 0.003394 -0.003315 0.004617 +P 2.8836 14.67768 8.79573 -0.001512 0.001512 0.00146 +P 2.92182 8.78114 14.63963 -0.003315 0.003394 0.004617 +P 8.78013 2.92182 2.92164 -0.003394 -0.003315 -0.004617 +P 2.92182 8.78013 2.92164 -0.003315 -0.003394 -0.004617 +P 2.8836 2.8836 8.76555 -0.001512 -0.001512 -0.00146 +P 0.0 11.71051 8.78064 0.0 0.000824 0.0 +P 0.0 8.78064 11.71127 0.0 0.0 0.001723 +P 11.71051 -0.0 8.78064 0.000824 0.0 0.0 +P 8.78064 -0.0 11.71127 0.0 0.0 0.001723 +P 11.70227 8.78064 -0.0 8.7e-5 0.0 0.0 +P 8.78064 11.70227 -0.0 0.0 8.7e-5 0.0 +P 0.0 8.78064 5.85 0.0 0.0 -0.001723 +P 0.0 5.85077 8.78064 0.0 -0.000824 0.0 +P 8.78064 -0.0 5.85 0.0 0.0 -0.001723 +P 5.85077 -0.0 8.78064 -0.000824 0.0 0.0 +P 8.78064 5.859 -0.0 0.0 -8.7e-5 0.0 +P 5.859 8.78064 -0.0 -8.7e-5 0.0 0.0 +P 14.632 14.632 14.64281 -0.00074 -0.00074 -8.1e-5 +P 14.63141 14.63141 2.92129 -0.000787 -0.000787 0.000391 +P 14.63141 2.92987 14.63998 -0.000787 0.000787 -0.000391 +P 2.92987 14.63141 14.63998 0.000787 -0.000787 -0.000391 +P 14.632 2.92927 2.91847 -0.00074 0.00074 8.1e-5 +P 2.92927 14.632 2.91847 0.00074 -0.00074 8.1e-5 +P 2.92927 2.92927 14.64281 0.00074 0.00074 -8.1e-5 +P 2.92987 2.92987 2.92129 0.000787 0.000787 0.000391 +P 17.55934 14.63657 11.71922 0.000449 -0.000856 0.001495 +P 17.55717 11.70696 14.65034 -8.2e-5 0.00084 -0.000584 +P 14.63657 17.55934 11.71922 -0.000856 0.000449 0.001495 +P 14.62205 11.70325 0.00755 0.000349 0.000749 -8.1e-5 +P 11.70696 17.55717 14.65034 0.00084 -8.2e-5 -0.000584 +P 11.70325 14.62205 0.00755 0.000749 0.000349 -8.1e-5 +P 0.00193 14.63657 5.84206 -0.000449 -0.000856 -0.001495 +P 14.63657 0.00193 5.84206 -0.000856 -0.000449 -0.001495 +P 0.0041 5.85431 14.65034 8.2e-5 -0.00084 -0.000584 +P 14.62205 5.85803 17.55373 0.000349 -0.000749 8.1e-5 +P 0.0041 11.70696 2.91093 8.2e-5 0.00084 0.000584 +P 5.85431 0.0041 14.65034 -0.00084 8.2e-5 -0.000584 +P 5.85803 14.62205 17.55373 -0.000749 0.000349 8.1e-5 +P 11.70696 0.0041 2.91093 0.00084 8.2e-5 0.000584 +P 0.00193 2.9247 11.71922 -0.000449 0.000856 0.001495 +P 11.70325 2.93923 17.55373 0.000749 -0.000349 8.1e-5 +P 17.55717 5.85431 2.91093 -8.2e-5 -0.00084 0.000584 +P 2.9247 0.00193 11.71922 0.000856 -0.000449 0.001495 +P 17.55934 2.9247 5.84206 0.000449 0.000856 -0.001495 +P 2.93923 11.70325 17.55373 -0.000349 0.000749 8.1e-5 +P 5.85431 17.55717 2.91093 -0.00084 -8.2e-5 0.000584 +P 2.9247 17.55934 5.84206 0.000856 0.000449 -0.001495 +P 5.85803 2.93923 0.00755 -0.000749 -0.000349 -8.1e-5 +P 2.93923 5.85803 0.00755 -0.000349 -0.000749 -8.1e-5 +P 0.0 -0.0 8.78064 0.0 0.0 0.0 +P 0.0 8.78064 -0.0 0.0 0.0 0.0 +P 8.78064 -0.0 -0.0 0.0 0.0 0.0 +P 0.0 -0.0 14.63789 0.0 0.0 0.000663 +P 0.0 14.63374 -0.0 0.0 -0.000618 0.0 +P 14.63374 -0.0 -0.0 -0.000618 0.0 0.0 +P 0.0 -0.0 2.92339 0.0 0.0 -0.000663 +P 0.0 2.92754 -0.0 0.0 0.000618 0.0 +P 2.92754 -0.0 -0.0 0.000618 0.0 0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.0452335 stress="-6.79673 0.0 0.0 0.0 -6.79673 -0.0 0.0 -0.0 -8.31586" pbc="T T T" +In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +In 10.41398 10.41398 10.19528 -0.008589 -0.008589 -0.00121 +In 10.41398 7.14729 7.36599 -0.008589 0.008589 0.00121 +In 7.14729 10.41398 7.36599 0.008589 -0.008589 0.00121 +In 7.14729 7.14729 10.19528 0.008589 0.008589 -0.00121 +In 13.19552 10.24304 7.30158 -0.007764 -0.000207 0.005131 +In 13.19552 7.31824 10.25969 -0.007764 0.000207 -0.005131 +In 10.24304 13.19552 7.30158 -0.000207 -0.007764 0.005131 +In 10.22702 7.33426 13.13082 -7.1e-5 7.1e-5 -0.011334 +In 7.31824 13.19552 10.25969 0.000207 -0.007764 -0.005131 +In 7.33426 10.22702 13.13082 7.1e-5 -7.1e-5 -0.011334 +In 10.22702 10.22702 4.43045 -7.1e-5 -7.1e-5 0.011334 +In 10.24304 4.36576 10.25969 -0.000207 0.007764 -0.005131 +In 4.36576 10.24304 10.25969 0.007764 -0.000207 -0.005131 +In 7.33426 7.33426 4.43045 7.1e-5 7.1e-5 0.011334 +In 7.31824 4.36576 7.30158 0.000207 0.007764 0.005131 +In 4.36576 7.31824 7.30158 0.007764 0.000207 0.005131 +In 13.24666 13.24666 10.26134 -0.000254 -0.000254 -0.003061 +In 13.18398 10.24464 13.17577 0.00198 -0.004097 0.001162 +In 10.24464 13.18398 13.17577 -0.004097 0.00198 0.001162 +In 13.18398 7.31663 4.38551 0.00198 0.004097 -0.001162 +In 13.24666 4.31462 7.29994 -0.000254 0.000254 0.003061 +In 7.31663 13.18398 4.38551 0.004097 0.00198 -0.001162 +In 4.31462 13.24666 7.29994 0.000254 -0.000254 0.003061 +In 7.31663 4.37729 13.17577 0.004097 -0.00198 0.001162 +In 4.37729 7.31663 13.17577 -0.00198 0.004097 0.001162 +In 10.24464 4.37729 4.38551 -0.004097 -0.00198 -0.001162 +In 4.37729 10.24464 4.38551 -0.00198 -0.004097 -0.001162 +In 4.31462 4.31462 10.26134 0.000254 0.000254 -0.003061 +In 16.10131 10.24704 10.24609 0.003858 -0.000279 -0.00049 +In 10.24704 16.10131 10.24609 -0.000279 0.003858 -0.00049 +In 10.24253 10.24253 16.09168 0.001364 0.001364 0.006523 +In 16.10131 7.31424 7.31519 0.003858 0.000279 0.00049 +In 13.16914 13.16914 4.38803 0.003718 0.003718 -0.001744 +In 13.16914 4.39213 13.17325 0.003718 -0.003718 0.001744 +In 7.31424 16.10131 7.31519 0.000279 0.003858 0.00049 +In 7.31874 7.31874 16.09168 -0.001364 -0.001364 0.006523 +In 4.39213 13.16914 13.17325 -0.003718 0.003718 0.001744 +In 10.24253 7.31874 1.46959 0.001364 -0.001364 -0.006523 +In 7.31874 10.24253 1.46959 -0.001364 0.001364 -0.006523 +In 10.24704 1.45997 7.31519 -0.000279 -0.003858 0.00049 +In 7.31424 1.45997 10.24609 0.000279 -0.003858 -0.00049 +In 1.45997 10.24704 7.31519 -0.003858 -0.000279 0.00049 +In 1.45997 7.31424 10.24609 -0.003858 0.000279 -0.00049 +In 4.39213 4.39213 4.38803 -0.003718 -0.003718 -0.001744 +In 16.10591 13.17387 7.31005 0.003955 0.004857 0.004107 +In 13.17387 16.10591 7.31005 0.004857 0.003955 0.004107 +In 16.10806 7.3161 13.18298 0.000137 -0.001599 -0.000144 +In 13.15762 7.31908 16.08641 0.004732 0.003737 0.005432 +In 7.3161 16.10806 13.18298 -0.001599 0.000137 -0.000144 +In 7.31908 13.15762 16.08641 0.003737 0.004732 0.005432 +In 16.10806 10.24517 4.37829 0.000137 0.001599 0.000144 +In 16.10591 4.38741 10.25122 0.003955 -0.004857 -0.004107 +In 10.24517 16.10806 4.37829 0.001599 0.000137 0.000144 +In 10.24219 4.40366 16.08641 -0.003737 -0.004732 0.005432 +In 4.38741 16.10591 10.25122 -0.004857 0.003955 -0.004107 +In 4.40366 10.24219 16.08641 -0.004732 -0.003737 0.005432 +In 13.15762 10.24219 1.47487 0.004732 -0.003737 -0.005432 +In 10.24219 13.15762 1.47487 -0.003737 0.004732 -0.005432 +In 13.17387 1.45537 10.25122 0.004857 -0.003955 -0.004107 +In 10.24517 1.45321 13.18298 0.001599 -0.000137 -0.000144 +In 1.45537 13.17387 10.25122 -0.003955 0.004857 -0.004107 +In 1.45321 10.24517 13.18298 -0.000137 0.001599 -0.000144 +In 7.31908 4.40366 1.47487 0.003737 -0.004732 -0.005432 +In 7.3161 1.45321 4.37829 -0.001599 -0.000137 0.000144 +In 4.40366 7.31908 1.47487 -0.004732 0.003737 -0.005432 +In 4.38741 1.45537 7.31005 -0.004857 -0.003955 0.004107 +In 1.45321 7.3161 4.37829 -0.000137 -0.001599 0.000144 +In 1.45537 4.38741 7.31005 -0.003955 -0.004857 0.004107 +In 16.10221 13.17162 13.1848 0.001891 0.004053 0.003529 +In 13.17162 16.10221 13.1848 0.004053 0.001891 0.003529 +In 13.16543 13.16543 16.09891 0.004561 0.004561 0.004937 +In 16.10221 4.38966 4.37648 0.001891 -0.004053 -0.003529 +In 4.38966 16.10221 4.37648 -0.004053 0.001891 -0.003529 +In 4.39584 4.39584 16.09891 -0.004561 -0.004561 0.004937 +In 13.16543 4.39584 1.46236 0.004561 -0.004561 -0.004937 +In 13.17162 1.45906 4.37648 0.004053 -0.001891 -0.003529 +In 4.39584 13.16543 1.46236 -0.004561 0.004561 -0.004937 +In 1.45906 13.17162 4.37648 -0.001891 0.004053 -0.003529 +In 4.38966 1.45906 13.1848 -0.004053 -0.001891 0.003529 +In 1.45906 4.38966 13.1848 -0.001891 -0.004053 0.003529 +In 16.1158 16.1158 10.25564 -0.005488 -0.005488 -0.004496 +In 16.09213 10.24434 16.10947 0.0022 0.003777 0.001525 +In 10.24434 16.09213 16.10947 0.003777 0.0022 0.001525 +In 16.09213 7.31694 1.45181 0.0022 -0.003777 -0.001525 +In 16.1158 1.44548 7.30564 -0.005488 0.005488 0.004496 +In 7.31694 16.09213 1.45181 -0.003777 0.0022 -0.001525 +In 1.44548 16.1158 7.30564 0.005488 -0.005488 0.004496 +In 7.31694 1.46914 16.10947 -0.003777 -0.0022 0.001525 +In 1.46914 7.31694 16.10947 -0.0022 -0.003777 0.001525 +In 10.24434 1.46914 1.45181 0.003777 -0.0022 -0.001525 +In 1.46914 10.24434 1.45181 -0.0022 0.003777 -0.001525 +In 1.44548 1.44548 10.25564 0.005488 0.005488 -0.004496 +In 16.09541 16.09541 4.38183 -0.001947 -0.001947 -0.00119 +In 16.09388 4.39159 16.1037 -0.001632 -0.000918 -0.00262 +In 16.09388 13.16968 1.45758 -0.001632 0.000918 0.00262 +In 4.39159 16.09388 16.1037 -0.000918 -0.001632 -0.00262 +In 13.16968 16.09388 1.45758 0.000918 -0.001632 0.00262 +In 16.09541 1.46587 13.17944 -0.001947 0.001947 0.00119 +In 13.16968 1.46739 16.1037 0.000918 0.001632 -0.00262 +In 1.46587 16.09541 13.17944 0.001947 -0.001947 0.00119 +In 1.46739 13.16968 16.1037 0.001632 0.000918 -0.00262 +In 4.39159 1.46739 1.45758 -0.000918 0.001632 0.00262 +In 1.46739 4.39159 1.45758 0.001632 -0.000918 0.00262 +In 1.46587 1.46587 4.38183 0.001947 0.001947 -0.00119 +In 16.09801 16.09801 16.0999 -0.001691 -0.001691 -0.000888 +In 16.09801 1.46326 1.46137 -0.001691 0.001691 0.000888 +In 1.46326 16.09801 1.46137 0.001691 -0.001691 0.000888 +In 1.46326 1.46326 16.0999 0.001691 0.001691 -0.000888 +P 11.83808 11.83808 8.73111 -0.0111 -0.0111 0.002541 +P 11.71862 8.80545 11.68967 -2.8e-5 -0.006311 0.006653 +P 8.80545 11.71862 11.68967 -0.006311 -2.8e-5 0.006653 +P 11.71862 8.75583 5.8716 -2.8e-5 0.006311 -0.006653 +P 11.83808 5.7232 8.83017 -0.0111 0.0111 -0.002541 +P 8.75583 11.71862 5.8716 0.006311 -2.8e-5 -0.006653 +P 8.75583 5.84266 11.68967 0.006311 2.8e-5 0.006653 +P 5.7232 11.83808 8.83017 0.0111 -0.0111 -0.002541 +P 5.84266 8.75583 11.68967 2.8e-5 0.006311 0.006653 +P 8.80545 5.84266 5.8716 -0.006311 2.8e-5 -0.006653 +P 5.84266 8.80545 5.8716 2.8e-5 -0.006311 -0.006653 +P 5.7232 5.7232 8.73111 0.0111 0.0111 0.002541 +P 14.64353 8.78064 8.78064 -0.003862 -0.0 0.0 +P 8.78064 14.64353 8.78064 -0.0 -0.003862 -0.0 +P 8.78064 8.78064 14.62424 -0.0 -0.0 -0.00434 +P 8.78064 8.78064 2.93703 -0.0 -0.0 0.00434 +P 8.78064 2.91774 8.78064 -0.0 0.003862 -0.0 +P 2.91774 8.78064 8.78064 0.003862 -0.0 -0.0 +P 14.64527 11.71418 11.71352 -5.4e-5 0.003438 -0.001316 +P 11.71418 14.64527 11.71352 0.003438 -5.4e-5 -0.001316 +P 11.70602 11.70602 14.62782 -0.000593 -0.000593 0.002219 +P 14.6509 11.71159 5.83838 -0.002213 -0.003856 -0.003849 +P 11.71159 14.6509 5.83838 -0.003856 -0.002213 -0.003849 +P 14.6509 5.84968 11.7229 -0.002213 0.003856 0.003849 +P 11.69151 5.86977 14.60836 0.002979 -0.002979 -0.000252 +P 5.84968 14.6509 11.7229 0.003856 -0.002213 0.003849 +P 5.86977 11.69151 14.60836 -0.002979 0.002979 -0.000252 +P 14.64527 5.84709 5.84775 -5.4e-5 -0.003438 0.001316 +P 11.69151 11.69151 2.95292 0.002979 0.002979 0.000252 +P 11.71159 2.91038 11.7229 -0.003856 0.002213 0.003849 +P 5.84709 14.64527 5.84775 -0.003438 -5.4e-5 0.001316 +P 5.85525 5.85525 14.62782 0.000593 0.000593 0.002219 +P 2.91038 11.71159 11.7229 0.002213 -0.003856 0.003849 +P 11.70602 5.85525 2.93346 -0.000593 0.000593 -0.002219 +P 11.71418 2.916 5.84775 0.003438 5.4e-5 0.001316 +P 5.85525 11.70602 2.93346 0.000593 -0.000593 -0.002219 +P 2.916 11.71418 5.84775 5.4e-5 0.003438 0.001316 +P 5.84709 2.916 11.71352 -0.003438 5.4e-5 -0.001316 +P 2.916 5.84709 11.71352 5.4e-5 -0.003438 -0.001316 +P 5.86977 5.86977 2.95292 -0.002979 -0.002979 0.000252 +P 5.84968 2.91038 5.83838 0.003856 0.002213 -0.003849 +P 2.91038 5.84968 5.83838 0.002213 0.003856 -0.003849 +P 14.67833 14.67833 8.76465 0.002231 0.002231 0.004774 +P 14.64084 8.77944 14.64102 -0.002625 -0.001693 0.001757 +P 8.77944 14.64084 14.64102 -0.001693 -0.002625 0.001757 +P 14.64084 8.78184 2.92026 -0.002625 0.001693 -0.001757 +P 14.67833 2.88295 8.79662 0.002231 -0.002231 -0.004774 +P 8.78184 14.64084 2.92026 0.001693 -0.002625 -0.001757 +P 8.78184 2.92043 14.64102 0.001693 0.002625 0.001757 +P 2.88295 14.67833 8.79662 -0.002231 0.002231 -0.004774 +P 2.92043 8.78184 14.64102 0.002625 0.001693 0.001757 +P 8.77944 2.92043 2.92026 -0.001693 0.002625 -0.001757 +P 2.92043 8.77944 2.92026 0.002625 -0.001693 -0.001757 +P 2.88295 2.88295 8.76465 -0.002231 -0.002231 0.004774 +P 0.0 11.71068 8.78064 -0.0 9.5e-5 -0.0 +P 0.0 8.78064 11.71177 -0.0 -0.0 -0.001388 +P 11.71068 -0.0 8.78064 9.5e-5 -0.0 -0.0 +P 8.78064 -0.0 11.71177 -0.0 -0.0 -0.001388 +P 11.70229 8.78064 -0.0 -0.000691 -0.0 0.0 +P 8.78064 11.70229 -0.0 -0.0 -0.000691 0.0 +P 0.0 8.78064 5.84951 -0.0 -0.0 0.001388 +P 0.0 5.85059 8.78064 -0.0 -9.5e-5 -0.0 +P 8.78064 -0.0 5.84951 -0.0 -0.0 0.001388 +P 5.85059 -0.0 8.78064 -9.5e-5 -0.0 0.0 +P 8.78064 5.85899 -0.0 -0.0 0.000691 0.0 +P 5.85899 8.78064 -0.0 0.000691 -0.0 -0.0 +P 14.63182 14.63182 14.64288 0.000287 0.000287 -0.001037 +P 14.63128 14.63128 2.9213 0.000119 0.000119 0.000471 +P 14.63128 2.92999 14.63998 0.000119 -0.000119 -0.000471 +P 2.92999 14.63128 14.63998 -0.000119 0.000119 -0.000471 +P 14.63182 2.92946 2.91839 0.000287 -0.000287 0.001037 +P 2.92946 14.63182 2.91839 -0.000287 0.000287 0.001037 +P 2.92946 2.92946 14.64288 -0.000287 -0.000287 -0.001037 +P 2.92999 2.92999 2.9213 -0.000119 -0.000119 0.000471 +P 17.55926 14.63654 11.71915 0.001331 -0.000365 0.003985 +P 17.5572 11.70688 14.65014 -0.000965 0.002603 0.000947 +P 14.63654 17.55926 11.71915 -0.000365 0.001331 0.003985 +P 14.62211 11.70318 0.00757 0.001338 0.002044 -0.001217 +P 11.70688 17.5572 14.65014 0.002603 -0.000965 0.000947 +P 11.70318 14.62211 0.00757 0.002044 0.001338 -0.001217 +P 0.00202 14.63654 5.84213 -0.001331 -0.000365 -0.003985 +P 14.63654 0.00202 5.84213 -0.000365 -0.001331 -0.003985 +P 0.00407 5.8544 14.65014 0.000965 -0.002603 0.000947 +P 14.62211 5.8581 17.5537 0.001338 -0.002044 0.001217 +P 0.00407 11.70688 2.91114 0.000965 0.002603 -0.000947 +P 5.8544 0.00407 14.65014 -0.002603 0.000965 0.000947 +P 5.8581 14.62211 17.5537 -0.002044 0.001338 0.001217 +P 11.70688 0.00407 2.91114 0.002603 0.000965 -0.000947 +P 0.00202 2.92474 11.71915 -0.001331 0.000365 0.003985 +P 11.70318 2.93917 17.5537 0.002044 -0.001338 0.001217 +P 17.5572 5.8544 2.91114 -0.000965 -0.002603 -0.000947 +P 2.92474 0.00202 11.71915 0.000365 -0.001331 0.003985 +P 17.55926 2.92474 5.84213 0.001331 0.000365 -0.003985 +P 2.93917 11.70318 17.5537 -0.001338 0.002044 0.001217 +P 5.8544 17.5572 2.91114 -0.002603 -0.000965 -0.000947 +P 2.92474 17.55926 5.84213 0.000365 0.001331 -0.003985 +P 5.8581 2.93917 0.00757 -0.002044 -0.001338 -0.001217 +P 2.93917 5.8581 0.00757 -0.001338 -0.002044 -0.001217 +P 0.0 -0.0 8.78064 -0.0 -0.0 -0.0 +P 0.0 8.78064 -0.0 -0.0 -0.0 -0.0 +P 8.78064 -0.0 -0.0 -0.0 -0.0 -0.0 +P 0.0 -0.0 14.63806 -0.0 -0.0 4.3e-5 +P 0.0 14.63353 -0.0 -0.0 0.000883 -0.0 +P 14.63353 -0.0 -0.0 0.000883 -0.0 0.0 +P 0.0 -0.0 2.92322 -0.0 -0.0 -4.3e-5 +P 0.0 2.92775 -0.0 -0.0 -0.000883 0.0 +P 2.92775 -0.0 -0.0 -0.000883 -0.0 -0.0 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.9624029 stress="-7.56117 2.09705 0.0 2.09705 -7.56117 0.0 0.0 0.0 -6.49061" pbc="T T T" +In 8.78064 8.78064 8.93868 -0.0 -0.0 -0.547019 +In 10.32711 10.32711 10.30479 0.39416 0.39416 0.415889 +In 10.21432 7.34695 7.06001 0.084774 -0.084774 -0.036641 +In 7.34695 10.21432 7.06001 -0.084774 0.084774 -0.036641 +In 7.23416 7.23416 10.30479 -0.39416 -0.39416 0.415889 +In 13.17799 10.27595 7.34102 0.000538 -0.016555 -0.018532 +In 13.13646 7.35862 10.25156 -0.007573 -0.028287 -0.013037 +In 10.27595 13.17799 7.34102 -0.016555 0.000538 -0.018532 +In 10.23622 7.32506 13.16724 0.005784 -0.005784 0.00164 +In 7.35862 13.13646 10.25156 -0.028287 -0.007573 -0.013037 +In 7.32506 10.23622 13.16724 -0.005784 0.005784 0.00164 +In 10.27219 10.27219 4.328 -0.006639 -0.006639 0.004129 +In 10.20266 4.42481 10.25156 0.028287 0.007573 -0.013037 +In 4.42481 10.20266 10.25156 0.007573 0.028287 -0.013037 +In 7.28909 7.28909 4.328 0.006639 0.006639 0.004129 +In 7.28532 4.38329 7.34102 0.016555 -0.000538 -0.018532 +In 4.38329 7.28532 7.34102 -0.000538 0.016555 -0.018532 +In 13.22479 13.22479 10.26018 0.012554 0.012554 0.040598 +In 13.2124 10.25989 13.22154 0.005609 0.015985 0.007973 +In 10.25989 13.2124 13.22154 0.015985 0.005609 0.007973 +In 13.20499 7.31886 4.3511 -0.007344 0.005281 0.00619 +In 13.11432 4.44696 7.33078 -0.020078 0.020078 0.038681 +In 7.31886 13.20499 4.3511 0.005281 -0.007344 0.00619 +In 4.44696 13.11432 7.33078 0.020078 -0.020078 0.038681 +In 7.30138 4.34887 13.22154 -0.015985 -0.005609 0.007973 +In 4.34887 7.30138 13.22154 -0.005609 -0.015985 0.007973 +In 10.24242 4.35628 4.3511 -0.005281 0.007344 0.00619 +In 4.35628 10.24242 4.3511 0.007344 -0.005281 0.00619 +In 4.33648 4.33648 10.26018 -0.012554 -0.012554 0.040598 +In 16.09783 10.25152 10.25313 -0.000378 -0.001932 -0.006235 +In 10.25152 16.09783 10.25313 -0.001932 -0.000378 -0.006235 +In 10.24903 10.24903 16.09627 0.001401 0.001401 0.004267 +In 16.09411 7.32562 7.32633 -0.002102 -0.004359 -0.005185 +In 13.18087 13.18087 4.39081 -0.003348 -0.003348 -0.002373 +In 13.16163 4.39964 13.16779 0.00313 -0.00313 -0.004038 +In 7.32562 16.09411 7.32633 -0.004359 -0.002102 -0.005185 +In 7.31224 7.31224 16.09627 -0.001401 -0.001401 0.004267 +In 4.39964 13.16163 13.16779 -0.00313 0.00313 -0.004038 +In 10.24431 7.31697 1.45356 -0.000588 0.000588 0.006772 +In 7.31697 10.24431 1.45356 0.000588 -0.000588 0.006772 +In 10.23566 1.46716 7.32633 0.004359 0.002102 -0.005185 +In 7.30976 1.46344 10.25313 0.001932 0.000378 -0.006235 +In 1.46716 10.23566 7.32633 0.002102 0.004359 -0.005185 +In 1.46344 7.30976 10.25313 0.000378 0.001932 -0.006235 +In 4.38041 4.38041 4.39081 0.003348 0.003348 -0.002373 +In 16.10521 13.17558 7.32132 0.002014 -0.005621 -0.001967 +In 13.17558 16.10521 7.32132 -0.005621 0.002014 -0.001967 +In 16.08675 7.31948 13.16373 -0.001427 -0.007365 -0.003414 +In 13.1726 7.31602 16.09798 -0.001337 0.000658 0.000834 +In 7.31948 16.08675 13.16373 -0.007365 -0.001427 -0.003414 +In 7.31602 13.1726 16.09798 0.000658 -0.001337 0.000834 +In 16.10558 10.25092 4.39526 -0.000809 -0.005149 -0.004745 +In 16.08554 4.39872 10.24544 -0.002983 -0.006012 -0.001757 +In 10.25092 16.10558 4.39526 -0.005149 -0.000809 -0.004745 +In 10.24526 4.38867 16.09798 -0.000658 0.001337 0.000834 +In 4.39872 16.08554 10.24544 -0.006012 -0.002983 -0.001757 +In 4.38867 10.24526 16.09798 0.001337 -0.000658 0.000834 +In 13.18843 10.25199 1.44103 0.001151 -0.001222 0.002059 +In 10.25199 13.18843 1.44103 -0.001222 0.001151 0.002059 +In 13.16255 1.47573 10.24544 0.006012 0.002983 -0.001757 +In 10.2418 1.47452 13.16373 0.007365 0.001427 -0.003414 +In 1.47573 13.16255 10.24544 0.002983 0.006012 -0.001757 +In 1.47452 10.2418 13.16373 0.001427 0.007365 -0.003414 +In 7.30929 4.37285 1.44103 0.001222 -0.001151 0.002059 +In 7.31035 1.45569 4.39526 0.005149 0.000809 -0.004745 +In 4.37285 7.30929 1.44103 -0.001151 0.001222 0.002059 +In 4.38569 1.45607 7.32132 0.005621 -0.002014 -0.001967 +In 1.45569 7.31035 4.39526 0.000809 0.005149 -0.004745 +In 1.45607 4.38569 7.32132 -0.002014 0.005621 -0.001967 +In 16.1153 13.17984 13.17646 -0.002855 0.005914 0.00361 +In 13.17984 16.1153 13.17646 0.005914 -0.002855 0.00361 +In 13.18898 13.18898 16.10918 0.000623 0.000623 -3.7e-5 +In 16.08603 4.38917 4.40348 -0.005175 0.009991 0.002413 +In 4.38917 16.08603 4.40348 0.009991 -0.005175 0.002413 +In 4.3723 4.3723 16.10918 -0.000623 -0.000623 -3.7e-5 +In 13.17168 4.38959 1.4629 -0.005847 0.005847 0.008544 +In 13.17211 1.47524 4.40348 -0.009991 0.005175 0.002413 +In 4.38959 13.17168 1.4629 0.005847 -0.005847 0.008544 +In 1.47524 13.17211 4.40348 0.005175 -0.009991 0.002413 +In 4.38144 1.44597 13.17646 -0.005914 0.002855 0.00361 +In 1.44597 4.38144 13.17646 0.002855 -0.005914 0.00361 +In 16.11579 16.11579 10.24925 0.002743 0.002743 0.022055 +In 16.12341 10.25219 16.1044 0.000545 0.005508 0.001173 +In 10.25219 16.12341 16.1044 0.005508 0.000545 0.001173 +In 16.10294 7.31307 1.46024 -0.002091 0.000631 0.002154 +In 16.08173 1.47954 7.32362 -0.004331 0.004331 0.016753 +In 7.31307 16.10294 1.46024 0.000631 -0.002091 0.002154 +In 1.47954 16.08173 7.32362 0.004331 -0.004331 0.016753 +In 7.30909 1.43787 16.1044 -0.005508 -0.000545 0.001173 +In 1.43787 7.30909 16.1044 -0.000545 -0.005508 0.001173 +In 10.2482 1.45834 1.46024 -0.000631 0.002091 0.002154 +In 1.45834 10.2482 1.46024 0.002091 -0.000631 0.002154 +In 1.44549 1.44549 10.24925 -0.002743 -0.002743 0.022055 +In 16.10398 16.10398 4.39945 -0.000524 -0.000524 0.00468 +In 16.08952 4.3888 16.09946 0.002213 -0.001446 0.003178 +In 16.11048 13.1786 1.47437 0.001386 -0.002231 -0.000143 +In 4.3888 16.08952 16.09946 -0.001446 0.002213 0.003178 +In 13.1786 16.11048 1.47437 -0.002231 0.001386 -0.000143 +In 16.09357 1.4677 13.17542 0.003177 -0.003177 0.00456 +In 13.17247 1.47175 16.09946 0.001446 -0.002213 0.003178 +In 1.4677 16.09357 13.17542 -0.003177 0.003177 0.00456 +In 1.47175 13.17247 16.09946 -0.002213 0.001446 0.003178 +In 4.38268 1.4508 1.47437 0.002231 -0.001386 -0.000143 +In 1.4508 4.38268 1.47437 -0.001386 0.002231 -0.000143 +In 1.4573 1.4573 4.39945 0.000524 0.000524 0.00468 +In 16.10278 16.10278 16.10355 -0.000201 -0.000201 0.003006 +In 16.09574 1.46554 1.46939 -0.002228 0.002228 0.004354 +In 1.46554 16.09574 1.46939 0.002228 -0.002228 0.004354 +In 1.4585 1.4585 16.10355 0.000201 0.000201 0.003006 +P 11.77705 11.77705 8.81414 -0.040064 -0.040064 -0.023434 +P 11.74979 8.81699 11.77864 -0.025042 0.004979 -0.022312 +P 8.81699 11.74979 11.77864 0.004979 -0.025042 -0.022312 +P 11.76775 8.83624 5.78206 0.011597 -0.002787 -0.010112 +P 11.59534 5.96594 8.76514 0.033122 -0.033122 -0.032978 +P 8.83624 11.76775 5.78206 -0.002787 0.011597 -0.010112 +P 8.74428 5.81148 11.77864 -0.004979 0.025042 -0.022312 +P 5.96594 11.59534 8.76514 -0.033122 0.033122 -0.032978 +P 5.81148 8.74428 11.77864 0.025042 -0.004979 -0.022312 +P 8.72504 5.79353 5.78206 0.002787 -0.011597 -0.010112 +P 5.79353 8.72504 5.78206 -0.011597 0.002787 -0.010112 +P 5.78422 5.78422 8.81414 0.040064 0.040064 -0.023434 +P 14.63117 8.78965 8.78693 0.002028 0.008124 0.005632 +P 8.78965 14.63117 8.78693 0.008124 0.002028 0.005632 +P 8.78064 8.78064 14.64483 -0.0 -0.0 -0.002079 +P 8.78064 8.78064 2.91808 -0.0 -0.0 -0.001125 +P 8.77162 2.9301 8.78693 -0.008124 -0.002028 0.005632 +P 2.9301 8.77162 8.78693 -0.002028 -0.008124 0.005632 +P 14.64878 11.72031 11.72361 -0.006624 -0.001277 -0.00468 +P 11.72031 14.64878 11.72361 -0.001277 -0.006624 -0.00468 +P 11.72472 11.72472 14.65906 -0.001624 -0.001624 -0.002754 +P 14.64227 11.71583 5.85347 0.000426 0.008243 0.00393 +P 11.71583 14.64227 5.85347 0.008243 0.000426 0.00393 +P 14.61135 5.86629 11.69213 -0.000625 0.010618 0.004731 +P 11.70269 5.85858 14.63602 -0.00137 0.00137 -0.000382 +P 5.86629 14.61135 11.69213 0.010618 -0.000625 0.004731 +P 5.85858 11.70269 14.63602 0.00137 -0.00137 -0.000382 +P 14.62142 5.86579 5.8644 0.006581 -0.002014 -0.005722 +P 11.73625 11.73625 2.88743 0.002298 0.002298 0.002151 +P 11.69499 2.94993 11.69213 -0.010618 0.000625 0.004731 +P 5.86579 14.62142 5.8644 -0.002014 0.006581 -0.005722 +P 5.83656 5.83656 14.65906 0.001624 0.001624 -0.002754 +P 2.94993 11.69499 11.69213 0.000625 -0.010618 0.004731 +P 11.70567 5.85561 2.92434 0.00276 -0.00276 -0.00349 +P 11.69548 2.93985 5.8644 0.002014 -0.006581 -0.005722 +P 5.85561 11.70567 2.92434 -0.00276 0.00276 -0.00349 +P 2.93985 11.69548 5.8644 -0.006581 0.002014 -0.005722 +P 5.84097 2.9125 11.72361 0.001277 0.006624 -0.00468 +P 2.9125 5.84097 11.72361 0.006624 0.001277 -0.00468 +P 5.82502 5.82502 2.88743 -0.002298 -0.002298 0.002151 +P 5.84544 2.919 5.85347 -0.008243 -0.000426 0.00393 +P 2.919 5.84544 5.85347 -0.000426 -0.008243 0.00393 +P 14.66866 14.66866 8.77807 -0.012215 -0.012215 -0.011028 +P 14.66328 8.77942 14.66484 -0.005953 -0.001843 -0.005405 +P 8.77942 14.66328 14.66484 -0.001843 -0.005953 -0.005405 +P 14.65626 8.79697 2.90738 0.002829 -3.8e-5 -0.001059 +P 14.60079 2.96049 8.77639 0.009088 -0.009088 -0.010543 +P 8.79697 14.65626 2.90738 -3.8e-5 0.002829 -0.001059 +P 8.78186 2.89799 14.66484 0.001843 0.005953 -0.005405 +P 2.96049 14.60079 8.77639 -0.009088 0.009088 -0.010543 +P 2.89799 8.78186 14.66484 0.005953 0.001843 -0.005405 +P 8.7643 2.90502 2.90738 3.8e-5 -0.002829 -0.001059 +P 2.90502 8.7643 2.90738 -0.002829 3.8e-5 -0.001059 +P 2.89262 2.89262 8.77807 0.012215 0.012215 -0.011028 +P 0.00384 11.70652 8.78284 -0.001843 -0.000767 0.002687 +P 0.0 8.78064 11.7084 -0.0 -0.0 0.002014 +P 11.70652 0.00384 8.78284 -0.000767 -0.001843 0.002687 +P 8.78064 0.0 11.7084 -0.0 -0.0 0.002014 +P 11.71195 8.78301 17.55967 0.000187 0.002015 -0.001865 +P 8.78301 11.71195 17.55967 0.002015 0.000187 -0.001865 +P 0.0 8.78064 5.85833 -0.0 -0.0 0.002531 +P 17.55743 5.85476 8.78284 0.001843 0.000767 0.002687 +P 8.78064 0.0 5.85833 -0.0 -0.0 0.002531 +P 5.85476 17.55743 8.78284 0.000767 0.001843 0.002687 +P 8.77827 5.84933 17.55967 -0.002015 -0.000187 -0.001865 +P 5.84933 8.77827 17.55967 -0.000187 -0.002015 -0.001865 +P 14.64561 14.64561 14.63362 -0.00094 -0.00094 -0.003849 +P 14.6446 14.6446 2.93162 0.000485 0.000485 -0.000806 +P 14.62757 2.93371 14.63077 -0.001501 0.001501 -0.002556 +P 2.93371 14.62757 14.63077 0.001501 -0.001501 -0.002556 +P 14.63043 2.93085 2.93292 0.003328 -0.003328 -0.002919 +P 2.93085 14.63043 2.93292 -0.003328 0.003328 -0.002919 +P 2.91566 2.91566 14.63362 0.00094 0.00094 -0.003849 +P 2.91667 2.91667 2.93162 -0.000485 -0.000485 -0.000806 +P 0.01288 14.63668 11.7038 -0.001567 -0.002639 -0.006781 +P 0.01759 11.71151 14.63065 -0.001009 -0.004544 -0.000534 +P 14.63668 0.01288 11.7038 -0.002639 -0.001567 -0.006781 +P 14.65905 11.72084 17.55854 -0.002658 -0.000608 -0.001666 +P 11.71151 0.01759 14.63065 -0.004544 -0.001009 -0.000534 +P 11.72084 14.65905 17.55854 -0.000608 -0.002658 -0.001666 +P 0.00815 14.63472 5.8581 -0.004662 0.004172 -0.003231 +P 14.63472 0.00815 5.8581 0.004172 -0.004662 -0.003231 +P 17.54368 5.84976 14.63065 0.001009 0.004544 -0.000534 +P 14.63258 5.85326 0.0039 0.002523 -0.000109 -0.001043 +P 0.01191 11.71238 2.93655 -0.001364 0.003116 -0.000901 +P 5.84976 17.54368 14.63065 0.004544 0.001009 -0.000534 +P 5.85326 14.63258 0.0039 -0.000109 0.002523 -0.001043 +P 11.71238 0.01191 2.93655 0.003116 -0.001364 -0.000901 +P 17.5484 2.92459 11.7038 0.001567 0.002639 -0.006781 +P 11.70802 2.92869 0.0039 0.000109 -0.002523 -0.001043 +P 17.54937 5.8489 2.93655 0.001364 -0.003116 -0.000901 +P 2.92459 17.5484 11.7038 0.002639 0.001567 -0.006781 +P 17.55312 2.92655 5.8581 0.004662 -0.004172 -0.003231 +P 2.92869 11.70802 0.0039 -0.002523 0.000109 -0.001043 +P 5.8489 17.54937 2.93655 -0.003116 0.001364 -0.000901 +P 2.92655 17.55312 5.8581 -0.004172 0.004662 -0.003231 +P 5.84043 2.90223 17.55854 0.000608 0.002658 -0.001666 +P 2.90223 5.84043 17.55854 0.002658 0.000608 -0.001666 +P 0.0 0.0 8.77015 -0.0 -0.0 -0.016916 +P 0.0 8.78064 0.00988 -0.0 -0.0 -0.003479 +P 8.78064 0.0 0.00988 -0.0 -0.0 -0.003479 +P 0.0 0.0 14.63367 -0.0 -0.0 -0.004459 +P 0.00689 14.6361 0.00196 0.00015 0.000489 -0.003452 +P 14.6361 0.00689 0.00196 0.000489 0.00015 -0.003452 +P 0.0 0.0 2.92934 -0.0 -0.0 -0.002179 +P 17.55438 2.92518 0.00196 -0.00015 -0.000489 -0.003452 +P 2.92518 17.55438 0.00196 -0.000489 -0.00015 -0.003452 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99046135 stress="-7.63895 1.71279 0.0 1.71279 -7.63895 0.0 0.0 0.0 -6.51377" pbc="T T T" +In 8.78064 8.78064 8.91229 0.0 -0.0 -0.125373 +In 10.34613 10.34613 10.32485 0.103546 0.103546 0.184566 +In 10.21841 7.34286 7.05824 0.086649 -0.086649 -0.028193 +In 7.34286 10.21841 7.05824 -0.086649 0.086649 -0.028193 +In 7.21515 7.21515 10.32485 -0.103546 -0.103546 0.184566 +In 13.17801 10.27515 7.34013 0.006266 -0.023971 -0.019229 +In 13.1361 7.35725 10.25093 -0.006291 -0.022352 -0.022933 +In 10.27515 13.17801 7.34013 -0.023971 0.006266 -0.019229 +In 10.2365 7.32478 13.16732 -0.003713 0.003713 0.00676 +In 7.35725 13.1361 10.25093 -0.022352 -0.006291 -0.022933 +In 7.32478 10.2365 13.16732 0.003713 -0.003713 0.00676 +In 10.27187 10.27187 4.3282 -0.004605 -0.004605 0.005827 +In 10.20402 4.42518 10.25093 0.022352 0.006291 -0.022933 +In 4.42518 10.20402 10.25093 0.006291 0.022352 -0.022933 +In 7.28941 7.28941 4.3282 0.004605 0.004605 0.005827 +In 7.28612 4.38326 7.34013 0.023971 -0.006266 -0.019229 +In 4.38326 7.28612 7.34013 -0.006266 0.023971 -0.019229 +In 13.2254 13.2254 10.26214 0.006274 0.006274 0.018261 +In 13.21267 10.26066 13.22192 0.005761 0.004114 0.008706 +In 10.26066 13.21267 13.22192 0.004114 0.005761 0.008706 +In 13.20464 7.31911 4.35139 -0.001259 0.007657 0.003184 +In 13.11335 4.44793 7.33265 -0.00922 0.00922 0.031043 +In 7.31911 13.20464 4.35139 0.007657 -0.001259 0.003184 +In 4.44793 13.11335 7.33265 0.00922 -0.00922 0.031043 +In 7.30061 4.3486 13.22192 -0.004114 -0.005761 0.008706 +In 4.3486 7.30061 13.22192 -0.005761 -0.004114 0.008706 +In 10.24216 4.35664 4.35139 -0.007657 0.001259 0.003184 +In 4.35664 10.24216 4.35139 0.001259 -0.007657 0.003184 +In 4.33588 4.33588 10.26214 -0.006274 -0.006274 0.018261 +In 16.09782 10.25142 10.25283 0.002308 -0.001966 -0.004417 +In 10.25142 16.09782 10.25283 -0.001966 0.002308 -0.004417 +In 10.2491 10.2491 16.09648 3.0e-5 3.0e-5 0.004114 +In 16.09401 7.32541 7.32608 -0.002814 -0.003291 -0.004649 +In 13.18071 13.18071 4.3907 -0.000839 -0.000839 -0.003506 +In 13.16178 4.39949 13.16759 0.002537 -0.002537 -0.00359 +In 7.32541 16.09401 7.32608 -0.003291 -0.002814 -0.004649 +In 7.31218 7.31218 16.09648 -3.0e-5 -3.0e-5 0.004114 +In 4.39949 13.16178 13.16759 -0.002537 0.002537 -0.00359 +In 10.24428 7.31699 1.45388 0.00033 -0.00033 0.004191 +In 7.31699 10.24428 1.45388 -0.00033 0.00033 0.004191 +In 10.23587 1.46726 7.32608 0.003291 0.002814 -0.004649 +In 7.30985 1.46346 10.25283 0.001966 -0.002308 -0.004417 +In 1.46726 10.23587 7.32608 0.002814 0.003291 -0.004649 +In 1.46346 7.30985 10.25283 -0.002308 0.001966 -0.004417 +In 4.38057 4.38057 4.3907 0.000839 0.000839 -0.003506 +In 16.10531 13.17531 7.32123 0.004763 -0.002124 -0.002141 +In 13.17531 16.10531 7.32123 -0.002124 0.004763 -0.002141 +In 16.08669 7.31912 13.16356 -0.000184 -0.002965 -0.000978 +In 13.17254 7.31605 16.09802 0.000434 0.00174 0.0017 +In 7.31912 16.08669 13.16356 -0.002965 -0.000184 -0.000978 +In 7.31605 13.17254 16.09802 0.00174 0.000434 0.0017 +In 16.10554 10.25067 4.39503 -0.000726 -0.004327 -0.003979 +In 16.0854 4.39843 10.24536 -0.00578 -0.004477 -0.004412 +In 10.25067 16.10554 4.39503 -0.004327 -0.000726 -0.003979 +In 10.24522 4.38873 16.09802 -0.00174 -0.000434 0.0017 +In 4.39843 16.0854 10.24536 -0.004477 -0.00578 -0.004412 +In 4.38873 10.24522 16.09802 -0.000434 -0.00174 0.0017 +In 13.18848 10.25193 1.44113 0.002272 -0.001107 0.003083 +In 10.25193 13.18848 1.44113 -0.001107 0.002272 0.003083 +In 13.16284 1.47588 10.24536 0.004477 0.00578 -0.004412 +In 10.24215 1.47459 13.16356 0.002965 0.000184 -0.000978 +In 1.47588 13.16284 10.24536 0.00578 0.004477 -0.004412 +In 1.47459 10.24215 13.16356 0.000184 0.002965 -0.000978 +In 7.30935 4.37279 1.44113 0.001107 -0.002272 0.003083 +In 7.3106 1.45573 4.39503 0.004327 0.000726 -0.003979 +In 4.37279 7.30935 1.44113 -0.002272 0.001107 0.003083 +In 4.38596 1.45597 7.32123 0.002124 -0.004763 -0.002141 +In 1.45573 7.3106 4.39503 0.000726 0.004327 -0.003979 +In 1.45597 4.38596 7.32123 -0.004763 0.002124 -0.002141 +In 16.11516 13.18012 13.17664 0.000258 0.004267 0.003385 +In 13.18012 16.11516 13.17664 0.004267 0.000258 0.003385 +In 13.18901 13.18901 16.10918 0.001714 0.001714 0.001646 +In 16.08578 4.38965 4.4036 -0.002557 0.005164 0.002551 +In 4.38965 16.08578 4.4036 0.005164 -0.002557 0.002551 +In 4.37227 4.37227 16.10918 -0.001714 -0.001714 0.001646 +In 13.1714 4.38988 1.46332 -0.002412 0.002412 0.004861 +In 13.17162 1.47549 4.4036 -0.005164 0.002557 0.002551 +In 4.38988 13.1714 1.46332 0.002412 -0.002412 0.004861 +In 1.47549 13.17162 4.4036 0.002557 -0.005164 0.002551 +In 4.38115 1.44611 13.17664 -0.004267 -0.000258 0.003385 +In 1.44611 4.38115 13.17664 -0.000258 -0.004267 0.003385 +In 16.11592 16.11592 10.25032 0.0015 0.0015 0.007345 +In 16.12343 10.25245 16.10445 -0.000977 0.000674 0.00075 +In 10.25245 16.12343 16.10445 0.000674 -0.000977 0.00075 +In 16.10284 7.3131 1.46035 9.2e-5 0.002997 0.001267 +In 16.08152 1.47975 7.32443 -0.002628 0.002628 0.009815 +In 7.3131 16.10284 1.46035 0.002997 9.2e-5 0.001267 +In 1.47975 16.08152 7.32443 0.002628 -0.002628 0.009815 +In 7.30882 1.43784 16.10445 -0.000674 0.000977 0.00075 +In 1.43784 7.30882 16.10445 0.000977 -0.000674 0.00075 +In 10.24817 1.45844 1.46035 -0.002997 -9.2e-5 0.001267 +In 1.45844 10.24817 1.46035 -9.2e-5 -0.002997 0.001267 +In 1.44536 1.44536 10.25032 -0.0015 -0.0015 0.007345 +In 16.10395 16.10395 4.39968 -0.000272 -0.000272 0.002098 +In 16.08963 4.38873 16.09961 0.001487 -0.00086 0.001146 +In 16.11054 13.17849 1.47436 0.000205 -0.001031 -0.000338 +In 4.38873 16.08963 16.09961 -0.00086 0.001487 0.001146 +In 13.17849 16.11054 1.47436 -0.001031 0.000205 -0.000338 +In 16.09372 1.46755 13.17564 0.001284 -0.001284 0.001678 +In 13.17254 1.47164 16.09961 0.00086 -0.001487 0.001146 +In 1.46755 16.09372 13.17564 -0.001284 0.001284 0.001678 +In 1.47164 13.17254 16.09961 -0.001487 0.00086 0.001146 +In 4.38279 1.45073 1.47436 0.001031 -0.000205 -0.000338 +In 1.45073 4.38279 1.47436 -0.000205 0.001031 -0.000338 +In 1.45732 1.45732 4.39968 0.000272 0.000272 0.002098 +In 16.10277 16.10277 16.1037 0.000185 0.000185 0.001953 +In 16.09563 1.46564 1.4696 -0.000874 0.000874 0.002592 +In 1.46564 16.09563 1.4696 0.000874 -0.000874 0.002592 +In 1.45851 1.45851 16.1037 -0.000185 -0.000185 0.001953 +P 11.77512 11.77512 8.81301 0.00923 0.00923 -0.043354 +P 11.74858 8.81723 11.77756 0.019387 -0.021467 0.016484 +P 8.81723 11.74858 11.77756 -0.021467 0.019387 0.016484 +P 11.76831 8.8361 5.78157 0.017915 -0.004271 -0.020299 +P 11.59693 5.96434 8.76355 0.044162 -0.044162 -0.025346 +P 8.8361 11.76831 5.78157 -0.004271 0.017915 -0.020299 +P 8.74404 5.81269 11.77756 0.021467 -0.019387 0.016484 +P 5.96434 11.59693 8.76355 -0.044162 0.044162 -0.025346 +P 5.81269 8.74404 11.77756 -0.019387 0.021467 0.016484 +P 8.72517 5.79297 5.78157 0.004271 -0.017915 -0.020299 +P 5.79297 8.72517 5.78157 -0.017915 0.004271 -0.020299 +P 5.78616 5.78616 8.81301 -0.00923 -0.00923 -0.043354 +P 14.63127 8.79004 8.7872 -0.002225 0.002652 0.00478 +P 8.79004 14.63127 8.7872 0.002652 -0.002225 0.00478 +P 8.78064 8.78064 14.64473 0.0 -0.0 -0.00336 +P 8.78064 8.78064 2.91803 0.0 -0.0 -0.000848 +P 8.77123 2.93 8.7872 -0.002652 0.002225 0.00478 +P 2.93 8.77123 8.7872 0.002225 -0.002652 0.00478 +P 14.64846 11.72025 11.72338 -0.002334 -0.004365 -0.00183 +P 11.72025 14.64846 11.72338 -0.004365 -0.002334 -0.00183 +P 11.72464 11.72464 14.65893 -0.002008 -0.002008 -0.002366 +P 14.64229 11.71623 5.85366 -0.00247 0.004679 0.003434 +P 11.71623 14.64229 5.85366 0.004679 -0.00247 0.003434 +P 14.61132 5.8668 11.69235 -0.001596 0.005857 0.003188 +P 11.70263 5.85865 14.636 -0.000128 0.000128 -0.00491 +P 5.8668 14.61132 11.69235 0.005857 -0.001596 0.003188 +P 5.85865 11.70263 14.636 0.000128 -0.000128 -0.00491 +P 14.62174 5.8657 5.86412 -0.000877 -0.004526 -0.001154 +P 11.73636 11.73636 2.88754 -0.001213 -0.001213 0.001691 +P 11.69448 2.94996 11.69235 -0.005857 0.001596 0.003188 +P 5.8657 14.62174 5.86412 -0.004526 -0.000877 -0.001154 +P 5.83663 5.83663 14.65893 0.002008 0.002008 -0.002366 +P 2.94996 11.69448 11.69235 0.001596 -0.005857 0.003188 +P 11.7058 5.85548 2.92417 0.000446 -0.000446 -9.0e-6 +P 11.69558 2.93953 5.86412 0.004526 0.000877 -0.001154 +P 5.85548 11.7058 2.92417 -0.000446 0.000446 -9.0e-6 +P 2.93953 11.69558 5.86412 0.000877 0.004526 -0.001154 +P 5.84103 2.91282 11.72338 0.004365 0.002334 -0.00183 +P 2.91282 5.84103 11.72338 0.002334 0.004365 -0.00183 +P 5.82491 5.82491 2.88754 0.001213 0.001213 0.001691 +P 5.84505 2.91898 5.85366 -0.004679 0.00247 0.003434 +P 2.91898 5.84505 5.85366 0.00247 -0.004679 0.003434 +P 14.66807 14.66807 8.77754 -0.007509 -0.007509 -0.004 +P 14.66299 8.77933 14.66458 -0.001861 -0.000488 -0.003486 +P 8.77933 14.66299 14.66458 -0.000488 -0.001861 -0.003486 +P 14.65639 8.79697 2.90733 0.00224 -0.002208 -0.003399 +P 14.60122 2.96005 8.77588 0.007823 -0.007823 -0.007268 +P 8.79697 14.65639 2.90733 -0.002208 0.00224 -0.003399 +P 8.78195 2.89828 14.66458 0.000488 0.001861 -0.003486 +P 2.96005 14.60122 8.77588 -0.007823 0.007823 -0.007268 +P 2.89828 8.78195 14.66458 0.001861 0.000488 -0.003486 +P 8.7643 2.90488 2.90733 0.002208 -0.00224 -0.003399 +P 2.90488 8.7643 2.90733 -0.00224 0.002208 -0.003399 +P 2.89321 2.89321 8.77754 0.007509 0.007509 -0.004 +P 0.00375 11.70648 8.78297 0.00022 -0.000494 0.002998 +P -0.0 8.78064 11.70849 0.0 -0.0 0.001419 +P 11.70648 0.00375 8.78297 -0.000494 0.00022 0.002998 +P 8.78064 -0.0 11.70849 0.0 -0.0 0.001419 +P 11.71196 8.7831 17.55958 -0.000696 0.000838 -0.000428 +P 8.7831 11.71196 17.55958 0.000838 -0.000696 -0.000428 +P -0.0 8.78064 5.85845 0.0 -0.0 0.002285 +P 17.55752 5.8548 8.78297 -0.00022 0.000494 0.002998 +P 8.78064 -0.0 5.85845 0.0 -0.0 0.002285 +P 5.8548 17.55752 8.78297 0.000494 -0.00022 0.002998 +P 8.77817 5.84932 17.55958 -0.000838 0.000696 -0.000428 +P 5.84932 8.77817 17.55958 0.000696 -0.000838 -0.000428 +P 14.64557 14.64557 14.63343 -0.001068 -0.001068 -0.001374 +P 14.64462 14.64462 2.93158 -8.4e-5 -8.4e-5 -0.001039 +P 14.62749 2.93378 14.63065 -0.00038 0.00038 -0.00143 +P 2.93378 14.62749 14.63065 0.00038 -0.00038 -0.00143 +P 14.63059 2.93068 2.93278 0.000849 -0.000849 -0.000704 +P 2.93068 14.63059 2.93278 -0.000849 0.000849 -0.000704 +P 2.91571 2.91571 14.63343 0.001068 0.001068 -0.001374 +P 2.91665 2.91665 2.93158 8.4e-5 8.4e-5 -0.001039 +P 0.0128 14.63656 11.70348 -0.000147 -0.003619 -0.000725 +P 0.01754 11.71129 14.63062 -0.001738 -0.001157 -0.001933 +P 14.63656 0.0128 11.70348 -0.003619 -0.000147 -0.000725 +P 14.65892 11.72081 17.55846 -0.002763 0.000205 -0.002122 +P 11.71129 0.01754 14.63062 -0.001157 -0.001738 -0.001933 +P 11.72081 14.65892 17.55846 0.000205 -0.002763 -0.002122 +P 0.00793 14.63492 5.85794 -0.000515 0.001788 -0.001016 +P 14.63492 0.00793 5.85794 0.001788 -0.000515 -0.001016 +P 17.54373 5.84998 14.63062 0.001738 0.001157 -0.001933 +P 14.6327 5.85325 0.00385 3.7e-5 -0.000839 -0.001023 +P 0.01184 11.71253 2.93651 -0.001669 0.001674 -0.000818 +P 5.84998 17.54373 14.63062 0.001157 0.001738 -0.001933 +P 5.85325 14.6327 0.00385 -0.000839 3.7e-5 -0.001023 +P 11.71253 0.01184 2.93651 0.001674 -0.001669 -0.000818 +P 17.54847 2.92472 11.70348 0.000147 0.003619 -0.000725 +P 11.70802 2.92857 0.00385 0.000839 -3.7e-5 -0.001023 +P 17.54944 5.84875 2.93651 0.001669 -0.001674 -0.000818 +P 2.92472 17.54847 11.70348 0.003619 0.000147 -0.000725 +P 17.55335 2.92635 5.85794 0.000515 -0.001788 -0.001016 +P 2.92857 11.70802 0.00385 -3.7e-5 0.000839 -0.001023 +P 5.84875 17.54944 2.93651 -0.001674 0.001669 -0.000818 +P 2.92635 17.55335 5.85794 -0.001788 0.000515 -0.001016 +P 5.84046 2.90235 17.55846 -0.000205 0.002763 -0.002122 +P 2.90235 5.84046 17.55846 0.002763 -0.000205 -0.002122 +P -0.0 -0.0 8.76934 0.0 -0.0 -0.005521 +P -0.0 8.78064 0.00972 0.0 -0.0 -0.00359 +P 8.78064 -0.0 0.00972 0.0 -0.0 -0.00359 +P -0.0 -0.0 14.63345 0.0 -0.0 -0.001075 +P 0.0069 14.63612 0.0018 -0.000282 0.000822 -0.001753 +P 14.63612 0.0069 0.0018 0.000822 -0.000282 -0.001753 +P -0.0 -0.0 2.92924 0.0 -0.0 -0.00113 +P 17.55437 2.92515 0.0018 0.000282 -0.000822 -0.001753 +P 2.92515 17.55437 0.0018 -0.000822 0.000282 -0.001753 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.98835689 stress="-7.65415 1.50363 0.0 1.50363 -7.65415 0.0 0.0 0.0 -6.51133" pbc="T T T" +In 8.78064 8.78064 8.89748 -0.0 -0.0 0.073664 +In 10.3568 10.3568 10.33611 -0.036145 -0.036145 0.074722 +In 10.22071 7.34057 7.05725 0.087532 -0.087532 -0.019235 +In 7.34057 10.22071 7.05725 -0.087532 0.087532 -0.019235 +In 7.20447 7.20447 10.33611 0.036145 0.036145 0.074722 +In 13.17803 10.2747 7.33962 0.00998 -0.029379 -0.0209 +In 13.13589 7.35649 10.25058 -0.005651 -0.020354 -0.02971 +In 10.2747 13.17803 7.33962 -0.029379 0.00998 -0.0209 +In 10.23665 7.32462 13.16736 -0.009078 0.009078 0.010277 +In 7.35649 13.13589 10.25058 -0.020354 -0.005651 -0.02971 +In 7.32462 10.23665 13.16736 0.009078 -0.009078 0.010277 +In 10.27169 10.27169 4.32832 -0.003475 -0.003475 0.007126 +In 10.20479 4.42538 10.25058 0.020354 0.005651 -0.02971 +In 4.42538 10.20479 10.25058 0.005651 0.020354 -0.02971 +In 7.28959 7.28959 4.32832 0.003475 0.003475 0.007126 +In 7.28657 4.38325 7.33962 0.029379 -0.00998 -0.0209 +In 4.38325 7.28657 7.33962 -0.00998 0.029379 -0.0209 +In 13.22574 13.22574 10.26323 0.00377 0.00377 0.007623 +In 13.21282 10.2611 13.22214 0.006368 -0.001571 0.009765 +In 10.2611 13.21282 13.22214 -0.001571 0.006368 0.009765 +In 13.20444 7.31926 4.35156 0.001929 0.009609 0.001919 +In 13.11281 4.44847 7.3337 -0.003649 0.003649 0.028731 +In 7.31926 13.20444 4.35156 0.009609 0.001929 0.001919 +In 4.44847 13.11281 7.3337 0.003649 -0.003649 0.028731 +In 7.30018 4.34845 13.22214 0.001571 -0.006368 0.009765 +In 4.34845 7.30018 13.22214 -0.006368 0.001571 0.009765 +In 10.24202 4.35684 4.35156 -0.009609 -0.001929 0.001919 +In 4.35684 10.24202 4.35156 -0.001929 -0.009609 0.001919 +In 4.33554 4.33554 10.26323 -0.00377 -0.00377 0.007623 +In 16.09781 10.25137 10.25266 0.003967 -0.00212 -0.003682 +In 10.25137 16.09781 10.25266 -0.00212 0.003967 -0.003682 +In 10.24914 10.24914 16.0966 -0.000685 -0.000685 0.004316 +In 16.09395 7.32529 7.32594 -0.003324 -0.002893 -0.004666 +In 13.18062 13.18062 4.39063 0.000539 0.000539 -0.004326 +In 13.16187 4.39941 13.16748 0.002358 -0.002358 -0.00355 +In 7.32529 16.09395 7.32594 -0.002893 -0.003324 -0.004666 +In 7.31214 7.31214 16.0966 0.000685 0.000685 0.004316 +In 4.39941 13.16187 13.16748 -0.002358 0.002358 -0.00355 +In 10.24426 7.31701 1.45407 0.000828 -0.000828 0.003026 +In 7.31701 10.24426 1.45407 -0.000828 0.000828 0.003026 +In 10.23599 1.46732 7.32594 0.002893 0.003324 -0.004666 +In 7.3099 1.46347 10.25266 0.00212 -0.003967 -0.003682 +In 1.46732 10.23599 7.32594 0.003324 0.002893 -0.004666 +In 1.46347 7.3099 10.25266 -0.003967 0.00212 -0.003682 +In 4.38066 4.38066 4.39063 -0.000539 -0.000539 -0.004326 +In 16.10536 13.17516 7.32117 0.00661 -0.000362 -0.002532 +In 13.17516 16.10536 7.32117 -0.000362 0.00661 -0.002532 +In 16.08665 7.31892 13.16347 0.000532 -0.00079 0.000156 +In 13.1725 7.31607 16.09804 0.001337 0.002375 0.002476 +In 7.31892 16.08665 13.16347 -0.00079 0.000532 0.000156 +In 7.31607 13.1725 16.09804 0.002375 0.001337 0.002476 +In 16.10552 10.25053 4.3949 -0.00064 -0.004098 -0.00376 +In 16.08532 4.39827 10.24531 -0.007623 -0.003917 -0.006243 +In 10.25053 16.10552 4.3949 -0.004098 -0.00064 -0.00376 +In 10.24521 4.38877 16.09804 -0.002375 -0.001337 0.002476 +In 4.39827 16.08532 10.24531 -0.003917 -0.007623 -0.006243 +In 4.38877 10.24521 16.09804 -0.001337 -0.002375 0.002476 +In 13.18851 10.25189 1.44118 0.003034 -0.001058 0.003863 +In 10.25189 13.18851 1.44118 -0.001058 0.003034 0.003863 +In 13.16301 1.47596 10.24531 0.003917 0.007623 -0.006243 +In 10.24235 1.47463 13.16347 0.00079 -0.000532 0.000156 +In 1.47596 13.16301 10.24531 0.007623 0.003917 -0.006243 +In 1.47463 10.24235 13.16347 -0.000532 0.00079 0.000156 +In 7.30938 4.37276 1.44118 0.001058 -0.003034 0.003863 +In 7.31074 1.45575 4.3949 0.004098 0.00064 -0.00376 +In 4.37276 7.30938 1.44118 -0.003034 0.001058 0.003863 +In 4.38611 1.45591 7.32117 0.000362 -0.00661 -0.002532 +In 1.45575 7.31074 4.3949 0.00064 0.004098 -0.00376 +In 1.45591 4.38611 7.32117 -0.00661 0.000362 -0.002532 +In 16.11509 13.18028 13.17673 0.002104 0.003676 0.003436 +In 13.18028 16.11509 13.17673 0.003676 0.002104 0.003436 +In 13.18903 13.18903 16.10917 0.002507 0.002507 0.002711 +In 16.08564 4.38992 4.40366 -0.001248 0.00274 0.002821 +In 4.38992 16.08564 4.40366 0.00274 -0.001248 0.002821 +In 4.37225 4.37225 16.10917 -0.002507 -0.002507 0.002711 +In 13.17124 4.39003 1.46355 -0.000607 0.000607 0.003063 +In 13.17135 1.47563 4.40366 -0.00274 0.001248 0.002821 +In 4.39003 13.17124 1.46355 0.000607 -0.000607 0.003063 +In 1.47563 13.17135 4.40366 0.001248 -0.00274 0.002821 +In 4.38099 1.44619 13.17673 -0.003676 -0.002104 0.003436 +In 1.44619 4.38099 13.17673 -0.002104 -0.003676 0.003436 +In 16.11599 16.11599 10.25091 0.001091 0.001091 -0.000347 +In 16.12345 10.2526 16.10449 -0.001734 -0.00174 0.00071 +In 10.2526 16.12345 16.10449 -0.00174 -0.001734 0.00071 +In 16.10278 7.31312 1.4604 0.001219 0.004561 0.000995 +In 16.08141 1.47987 7.32488 -0.001945 0.001945 0.006671 +In 7.31312 16.10278 1.4604 0.004561 0.001219 0.000995 +In 1.47987 16.08141 7.32488 0.001945 -0.001945 0.006671 +In 7.30867 1.43783 16.10449 0.00174 0.001734 0.00071 +In 1.43783 7.30867 16.10449 0.001734 0.00174 0.00071 +In 10.24815 1.45849 1.4604 -0.004561 -0.001219 0.000995 +In 1.45849 10.24815 1.4604 -0.001219 -0.004561 0.000995 +In 1.44528 1.44528 10.25091 -0.001091 -0.001091 -0.000347 +In 16.10394 16.10394 4.39981 -0.000158 -0.000158 0.000802 +In 16.08969 4.38869 16.0997 0.001082 -0.000609 0.000143 +In 16.11058 13.17843 1.47436 -0.000417 -0.00043 -0.000368 +In 4.38869 16.08969 16.0997 -0.000609 0.001082 0.000143 +In 13.17843 16.11058 1.47436 -0.00043 -0.000417 -0.000368 +In 16.09381 1.46747 13.17576 0.000302 -0.000302 0.000158 +In 13.17258 1.47158 16.0997 0.000609 -0.001082 0.000143 +In 1.46747 16.09381 13.17576 -0.000302 0.000302 0.000158 +In 1.47158 13.17258 16.0997 -0.001082 0.000609 0.000143 +In 4.38285 1.4507 1.47436 0.00043 0.000417 -0.000368 +In 1.4507 4.38285 1.47436 0.000417 0.00043 -0.000368 +In 1.45734 1.45734 4.39981 0.000158 0.000158 0.000802 +In 16.10276 16.10276 16.10378 0.000452 0.000452 0.001363 +In 16.09557 1.4657 1.46972 -0.000162 0.000162 0.001742 +In 1.4657 16.09557 1.46972 0.000162 -0.000162 0.001742 +In 1.45851 1.45851 16.10378 -0.000452 -0.000452 0.001363 +P 11.77403 11.77403 8.81238 0.033537 0.033537 -0.056166 +P 11.74791 8.81737 11.77696 0.043087 -0.03735 0.036943 +P 8.81737 11.74791 11.77696 -0.03735 0.043087 0.036943 +P 11.76862 8.83603 5.7813 0.022157 -0.005271 -0.026712 +P 11.59783 5.96344 8.76266 0.052593 -0.052593 -0.02194 +P 8.83603 11.76862 5.7813 -0.005271 0.022157 -0.026712 +P 8.74391 5.81337 11.77696 0.03735 -0.043087 0.036943 +P 5.96344 11.59783 8.76266 -0.052593 0.052593 -0.02194 +P 5.81337 8.74391 11.77696 -0.043087 0.03735 0.036943 +P 8.72525 5.79265 5.7813 0.005271 -0.022157 -0.026712 +P 5.79265 8.72525 5.7813 -0.022157 0.005271 -0.026712 +P 5.78724 5.78724 8.81238 -0.033537 -0.033537 -0.056166 +P 14.63133 8.79026 8.78735 -0.004659 -0.000143 0.0046 +P 8.79026 14.63133 8.78735 -0.000143 -0.004659 0.0046 +P 8.78064 8.78064 14.64468 -0.0 -0.0 -0.004309 +P 8.78064 8.78064 2.918 -0.0 -0.0 -0.000866 +P 8.77101 2.92995 8.78735 0.000143 0.004659 0.0046 +P 2.92995 8.77101 8.78735 0.004659 0.000143 0.0046 +P 14.64828 11.72021 11.72325 -0.000169 -0.006279 -0.000376 +P 11.72021 14.64828 11.72325 -0.006279 -0.000169 -0.000376 +P 11.7246 11.7246 14.65885 -0.002325 -0.002325 -0.002315 +P 14.64231 11.71645 5.85376 -0.004239 0.002875 0.003454 +P 11.71645 14.64231 5.85376 0.002875 -0.004239 0.003454 +P 14.6113 5.86709 11.69248 -0.002125 0.003514 0.002652 +P 11.70259 5.85869 14.63599 0.000487 -0.000487 -0.007749 +P 5.86709 14.6113 11.69248 0.003514 -0.002125 0.002652 +P 5.85869 11.70259 14.63599 -0.000487 0.000487 -0.007749 +P 14.62192 5.86564 5.86396 -0.004824 -0.006042 0.001231 +P 11.73642 11.73642 2.8876 -0.003175 -0.003175 0.001335 +P 11.69419 2.94997 11.69248 -0.003514 0.002125 0.002652 +P 5.86564 14.62192 5.86396 -0.006042 -0.004824 0.001231 +P 5.83668 5.83668 14.65885 0.002325 0.002325 -0.002315 +P 2.94997 11.69419 11.69248 0.002125 -0.003514 0.002652 +P 11.70587 5.8554 2.92408 -0.000833 0.000833 0.001798 +P 11.69563 2.93936 5.86396 0.006042 0.004824 0.001231 +P 5.8554 11.70587 2.92408 0.000833 -0.000833 0.001798 +P 2.93936 11.69563 5.86396 0.004824 0.006042 0.001231 +P 5.84106 2.913 11.72325 0.006279 0.000169 -0.000376 +P 2.913 5.84106 11.72325 0.000169 0.006279 -0.000376 +P 5.82485 5.82485 2.8876 0.003175 0.003175 0.001335 +P 5.84482 2.91897 5.85376 -0.002875 0.004239 0.003454 +P 2.91897 5.84482 5.85376 0.004239 -0.002875 0.003454 +P 14.66774 14.66774 8.77724 -0.005547 -0.005547 -0.000248 +P 14.66283 8.77928 14.66443 8.7e-5 0.000173 -0.002778 +P 8.77928 14.66283 14.66443 0.000173 8.7e-5 -0.002778 +P 14.65647 8.79697 2.9073 0.002119 -0.003482 -0.005007 +P 14.60147 2.95981 8.77559 0.007695 -0.007695 -0.005693 +P 8.79697 14.65647 2.9073 -0.003482 0.002119 -0.005007 +P 8.782 2.89844 14.66443 -0.000173 -8.7e-5 -0.002778 +P 2.95981 14.60147 8.77559 -0.007695 0.007695 -0.005693 +P 2.89844 8.782 14.66443 -8.7e-5 -0.000173 -0.002778 +P 8.7643 2.90481 2.9073 0.003482 -0.002119 -0.005007 +P 2.90481 8.7643 2.9073 -0.002119 0.003482 -0.005007 +P 2.89354 2.89354 8.77724 0.005547 0.005547 -0.000248 +P 0.0037 11.70646 8.78304 0.001287 -0.000374 0.003336 +P -0.0 8.78064 11.70855 -0.0 -0.0 0.001193 +P 11.70646 0.0037 8.78304 -0.000374 0.001287 0.003336 +P 8.78064 -0.0 11.70855 -0.0 -0.0 0.001193 +P 11.71196 8.78316 17.55953 -0.001218 0.000186 0.000209 +P 8.78316 11.71196 17.55953 0.000186 -0.001218 0.000209 +P -0.0 8.78064 5.85852 -0.0 -0.0 0.002284 +P 17.55757 5.85482 8.78304 -0.001287 0.000374 0.003336 +P 8.78064 -0.0 5.85852 -0.0 -0.0 0.002284 +P 5.85482 17.55757 8.78304 0.000374 -0.001287 0.003336 +P 8.77812 5.84931 17.55953 -0.000186 0.001218 0.000209 +P 5.84931 8.77812 17.55953 0.001218 -0.000186 0.000209 +P 14.64554 14.64554 14.63333 -0.001233 -0.001233 -2.8e-5 +P 14.64464 14.64464 2.93156 -0.00043 -0.00043 -0.001195 +P 14.62745 2.93382 14.63058 0.000217 -0.000217 -0.000826 +P 2.93382 14.62745 14.63058 -0.000217 0.000217 -0.000826 +P 14.63068 2.93059 2.9327 -0.000474 0.000474 0.000453 +P 2.93059 14.63068 2.9327 0.000474 -0.000474 0.000453 +P 2.91573 2.91573 14.63333 0.001233 0.001233 -2.8e-5 +P 2.91664 2.91664 2.93156 0.00043 0.00043 -0.001195 +P 0.01276 14.63649 11.70329 0.000518 -0.004327 0.002721 +P 0.01752 11.71117 14.63061 -0.002241 0.000615 -0.00276 +P 14.63649 0.01276 11.70329 -0.004327 0.000518 0.002721 +P 14.65885 11.7208 17.55841 -0.002911 0.000634 -0.002514 +P 11.71117 0.01752 14.63061 0.000615 -0.002241 -0.00276 +P 11.7208 14.65885 17.55841 0.000634 -0.002911 -0.002514 +P 0.0078 14.63504 5.85786 0.001649 0.000528 0.000229 +P 14.63504 0.0078 5.85786 0.000528 0.001649 0.000229 +P 17.54376 5.85011 14.63061 0.002241 -0.000615 -0.00276 +P 14.63277 5.85325 0.00383 -0.001352 -0.001252 -0.00119 +P 0.0118 11.71261 2.93648 -0.001947 0.000949 -0.000813 +P 5.85011 17.54376 14.63061 -0.000615 0.002241 -0.00276 +P 5.85325 14.63277 0.00383 -0.001252 -0.001352 -0.00119 +P 11.71261 0.0118 2.93648 0.000949 -0.001947 -0.000813 +P 17.54851 2.92479 11.70329 -0.000518 0.004327 0.002721 +P 11.70802 2.9285 0.00383 0.001252 0.001352 -0.00119 +P 17.54947 5.84866 2.93648 0.001947 -0.000949 -0.000813 +P 2.92479 17.54851 11.70329 0.004327 -0.000518 0.002721 +P 17.55347 2.92624 5.85786 -0.001649 -0.000528 0.000229 +P 2.9285 11.70802 0.00383 0.001352 0.001252 -0.00119 +P 5.84866 17.54947 2.93648 -0.000949 0.001947 -0.000813 +P 2.92624 17.55347 5.85786 -0.000528 -0.001649 0.000229 +P 5.84048 2.90243 17.55841 -0.000634 0.002911 -0.002514 +P 2.90243 5.84048 17.55841 0.002911 -0.000634 -0.002514 +P -0.0 -0.0 8.76888 -0.0 -0.0 0.000586 +P -0.0 8.78064 0.00962 -0.0 -0.0 -0.004029 +P 8.78064 -0.0 0.00962 -0.0 -0.0 -0.004029 +P -0.0 -0.0 14.63333 -0.0 -0.0 0.000818 +P 0.0069 14.63613 0.0017 -0.000545 0.000997 -0.000853 +P 14.63613 0.0069 0.0017 0.000997 -0.000545 -0.000853 +P -0.0 -0.0 2.92918 -0.0 -0.0 -0.000577 +P 17.55437 2.92514 0.0017 0.000545 -0.000997 -0.000853 +P 2.92514 17.55437 0.0017 -0.000997 0.000545 -0.000853 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99209863 stress="-7.64582 1.44533 0.0 1.44533 -7.64582 0.0 0.0 0.0 -6.51925" pbc="T T T" +In 8.78064 8.78064 8.89907 -0.0 0.0 0.029413 +In 10.35656 10.35656 10.34192 -0.016882 -0.016882 0.039806 +In 10.22577 7.33551 7.05606 0.058245 -0.058245 -0.00032 +In 7.33551 10.22577 7.05606 -0.058245 0.058245 -0.00032 +In 7.20471 7.20471 10.34192 0.016882 0.016882 0.039806 +In 13.17856 10.27306 7.33842 0.008505 -0.018161 -0.014767 +In 13.13556 7.35527 10.24893 0.002259 -0.015791 -0.019271 +In 10.27306 13.17856 7.33842 -0.018161 0.008505 -0.014767 +In 10.23619 7.32509 13.16792 -0.002338 0.002338 0.012418 +In 7.35527 13.13556 10.24893 -0.015791 0.002259 -0.019271 +In 7.32509 10.23619 13.16792 0.002338 -0.002338 0.012418 +In 10.27147 10.27147 4.32872 -0.003616 -0.003616 0.002746 +In 10.206 4.42572 10.24893 0.015791 -0.002259 -0.019271 +In 4.42572 10.206 10.24893 -0.002259 0.015791 -0.019271 +In 7.2898 7.2898 4.32872 0.003616 0.003616 0.002746 +In 7.28822 4.38271 7.33842 0.018161 -0.008505 -0.014767 +In 4.38271 7.28822 7.33842 -0.008505 0.018161 -0.014767 +In 13.22599 13.22599 10.26382 -0.000248 -0.000248 0.002252 +In 13.21319 10.26108 13.22269 0.009499 0.002265 0.009848 +In 10.26108 13.21319 13.22269 0.002265 0.009499 0.009848 +In 13.20451 7.3198 4.35169 0.007814 -0.000391 -0.005998 +In 13.11252 4.44875 7.33541 0.012738 -0.012738 0.008203 +In 7.3198 13.20451 4.35169 -0.000391 0.007814 -0.005998 +In 4.44875 13.11252 7.33541 -0.012738 0.012738 0.008203 +In 7.30019 4.34808 13.22269 -0.002265 -0.009499 0.009848 +In 4.34808 7.30019 13.22269 -0.009499 -0.002265 0.009848 +In 10.24148 4.35677 4.35169 0.000391 -0.007814 -0.005998 +In 4.35677 10.24148 4.35169 -0.007814 0.000391 -0.005998 +In 4.33528 4.33528 10.26382 0.000248 0.000248 0.002252 +In 16.09802 10.25125 10.25244 0.002713 -0.00103 -0.000746 +In 10.25125 16.09802 10.25244 -0.00103 0.002713 -0.000746 +In 10.24911 10.24911 16.09685 -0.000261 -0.000261 0.002848 +In 16.09377 7.32512 7.32567 -0.003246 -0.002547 -0.002327 +In 13.18063 13.18063 4.39039 -0.000112 -0.000112 -0.002099 +In 13.16201 4.39927 13.16727 0.001397 -0.001397 -0.002072 +In 7.32512 16.09377 7.32567 -0.002547 -0.003246 -0.002327 +In 7.31217 7.31217 16.09685 0.000261 0.000261 0.002848 +In 4.39927 13.16201 13.16727 -0.001397 0.001397 -0.002072 +In 10.24431 7.31697 1.45426 0.001536 -0.001536 0.001592 +In 7.31697 10.24431 1.45426 -0.001536 0.001536 0.001592 +In 10.23616 1.46751 7.32567 0.002547 0.003246 -0.002327 +In 7.31002 1.46326 10.25244 0.00103 -0.002713 -0.000746 +In 1.46751 10.23616 7.32567 0.003246 0.002547 -0.002327 +In 1.46326 7.31002 10.25244 -0.002713 0.00103 -0.000746 +In 4.38065 4.38065 4.39039 0.000112 0.000112 -0.002099 +In 16.10572 13.17512 7.32103 0.003239 -0.000188 -0.000487 +In 13.17512 16.10572 7.32103 -0.000188 0.003239 -0.000487 +In 16.08667 7.31885 13.16346 0.00091 -0.000255 0.00017 +In 13.17257 7.3162 16.09818 -0.000523 -0.000818 -0.000203 +In 7.31885 16.08667 13.16346 -0.000255 0.00091 0.00017 +In 7.3162 13.17257 16.09818 -0.000818 -0.000523 -0.000203 +In 16.10548 10.25029 4.39468 -0.002113 -1.7e-5 -0.000808 +In 16.0849 4.39803 10.24497 -0.005313 -0.001389 -0.001068 +In 10.25029 16.10548 4.39468 -1.7e-5 -0.002113 -0.000808 +In 10.24508 4.38871 16.09818 0.000818 0.000523 -0.000203 +In 4.39803 16.0849 10.24497 -0.001389 -0.005313 -0.001068 +In 4.38871 10.24508 16.09818 0.000523 0.000818 -0.000203 +In 13.18868 10.25183 1.4414 0.001203 -0.000527 0.002065 +In 10.25183 13.18868 1.4414 -0.000527 0.001203 0.002065 +In 13.16324 1.47638 10.24497 0.001389 0.005313 -0.001068 +In 10.24243 1.47461 13.16346 0.000255 -0.00091 0.00017 +In 1.47638 13.16324 10.24497 0.005313 0.001389 -0.001068 +In 1.47461 10.24243 13.16346 -0.00091 0.000255 0.00017 +In 7.30944 4.37259 1.4414 0.000527 -0.001203 0.002065 +In 7.31098 1.45579 4.39468 1.7e-5 0.002113 -0.000808 +In 4.37259 7.30944 1.4414 -0.001203 0.000527 0.002065 +In 4.38616 1.45555 7.32103 0.000188 -0.003239 -0.000487 +In 1.45579 7.31098 4.39468 0.002113 1.7e-5 -0.000808 +In 1.45555 4.38616 7.32103 -0.003239 0.000188 -0.000487 +In 16.11519 13.18051 13.17693 -9.9e-5 0.000606 0.000651 +In 13.18051 16.11519 13.17693 0.000606 -9.9e-5 0.000651 +In 13.18916 13.18916 16.10932 0.00078 0.00078 0.000149 +In 16.08555 4.39011 4.40383 -0.000538 0.001086 0.001162 +In 4.39011 16.08555 4.40383 0.001086 -0.000538 0.001162 +In 4.37211 4.37211 16.10932 -0.00078 -0.00078 0.000149 +In 13.17118 4.39009 1.46375 -0.000603 0.000603 0.001575 +In 13.17116 1.47572 4.40383 -0.001086 0.000538 0.001162 +In 4.39009 13.17118 1.46375 0.000603 -0.000603 0.001575 +In 1.47572 13.17116 4.40383 0.000538 -0.001086 0.001162 +In 4.38077 1.44609 13.17693 -0.000606 9.9e-5 0.000651 +In 1.44609 4.38077 13.17693 9.9e-5 -0.000606 0.000651 +In 16.11606 16.11606 10.25099 -0.001725 -0.001725 -0.0019 +In 16.12336 10.25253 16.10453 -0.001418 -0.001429 -0.000867 +In 10.25253 16.12336 16.10453 -0.001429 -0.001418 -0.000867 +In 16.10284 7.31337 1.46047 0.001999 0.000346 -0.001736 +In 16.08128 1.47999 7.32531 0.001706 -0.001706 0.001196 +In 7.31337 16.10284 1.46047 0.000346 0.001999 -0.001736 +In 1.47999 16.08128 7.32531 -0.001706 0.001706 0.001196 +In 7.30874 1.43792 16.10453 0.001429 0.001418 -0.000867 +In 1.43792 7.30874 16.10453 0.001418 0.001429 -0.000867 +In 10.24791 1.45844 1.46047 -0.000346 -0.001999 -0.001736 +In 1.45844 10.24791 1.46047 -0.001999 -0.000346 -0.001736 +In 1.44521 1.44521 10.25099 0.001725 0.001725 -0.0019 +In 16.10393 16.10393 4.39987 -0.000174 -0.000174 0.00039 +In 16.08976 4.38865 16.09972 0.000397 6.3e-5 -0.000618 +In 16.11056 13.1784 1.47434 -0.000503 -0.000121 -0.001239 +In 4.38865 16.08976 16.09972 6.3e-5 0.000397 -0.000618 +In 13.1784 16.11056 1.47434 -0.000121 -0.000503 -0.001239 +In 16.09384 1.46744 13.17579 9.0e-6 -9.0e-6 -0.00039 +In 13.17262 1.47152 16.09972 -6.3e-5 -0.000397 -0.000618 +In 1.46744 16.09384 13.17579 -9.0e-6 9.0e-6 -0.00039 +In 1.47152 13.17262 16.09972 -0.000397 -6.3e-5 -0.000618 +In 4.38288 1.45071 1.47434 0.000121 0.000503 -0.001239 +In 1.45071 4.38288 1.47434 0.000503 0.000121 -0.001239 +In 1.45735 1.45735 4.39987 0.000174 0.000174 0.00039 +In 16.10278 16.10278 16.10387 0.000258 0.000258 0.000223 +In 16.09555 1.46572 1.46983 -0.000368 0.000368 0.000901 +In 1.46572 16.09555 1.46983 0.000368 -0.000368 0.000901 +In 1.45849 1.45849 16.10387 -0.000258 -0.000258 0.000223 +P 11.77566 11.77566 8.80926 0.003325 0.003325 -0.023523 +P 11.75011 8.81538 11.77885 0.034092 -0.033734 0.025843 +P 8.81538 11.75011 11.77885 -0.033734 0.034092 0.025843 +P 11.76986 8.83573 5.77982 0.009918 -0.006032 -0.017646 +P 11.6008 5.96048 8.76134 0.039897 -0.039897 -0.00986 +P 8.83573 11.76986 5.77982 -0.006032 0.009918 -0.017646 +P 8.74589 5.81116 11.77885 0.033734 -0.034092 0.025843 +P 5.96048 11.6008 8.76134 -0.039897 0.039897 -0.00986 +P 5.81116 8.74589 11.77885 -0.034092 0.033734 0.025843 +P 8.72554 5.79142 5.77982 0.006032 -0.009918 -0.017646 +P 5.79142 8.72554 5.77982 -0.009918 0.006032 -0.017646 +P 5.78561 5.78561 8.80926 -0.003325 -0.003325 -0.023523 +P 14.63108 8.79029 8.78762 -0.001158 -0.004404 0.001086 +P 8.79029 14.63108 8.78762 -0.004404 -0.001158 0.001086 +P 8.78064 8.78064 14.64444 -0.0 0.0 0.002687 +P 8.78064 8.78064 2.91794 -0.0 0.0 0.001246 +P 8.77098 2.93019 8.78762 0.004404 0.001158 0.001086 +P 2.93019 8.77098 8.78762 0.001158 0.004404 0.001086 +P 14.64824 11.71987 11.72321 0.001664 -0.004535 0.001492 +P 11.71987 14.64824 11.72321 -0.004535 0.001664 0.001492 +P 11.72446 11.72446 14.65872 -0.001824 -0.001824 -0.000477 +P 14.64208 11.71664 5.85397 0.001086 -0.000874 -0.002286 +P 11.71664 14.64208 5.85397 -0.000874 0.001086 -0.002286 +P 14.61118 5.86732 11.69265 -0.001473 0.000876 -0.002459 +P 11.70261 5.85867 14.63557 0.000499 -0.000499 -0.00157 +P 5.86732 14.61118 11.69265 0.000876 -0.001473 -0.002459 +P 5.85867 11.70261 14.63557 -0.000499 0.000499 -0.00157 +P 14.62169 5.86531 5.86401 -0.007465 -0.005071 0.003173 +P 11.73626 11.73626 2.88768 -0.003455 -0.003455 0.002391 +P 11.69395 2.95009 11.69265 -0.000876 0.001473 -0.002459 +P 5.86531 14.62169 5.86401 -0.005071 -0.007465 0.003173 +P 5.83681 5.83681 14.65872 0.001824 0.001824 -0.000477 +P 2.95009 11.69395 11.69265 0.001473 -0.000876 -0.002459 +P 11.70584 5.85543 2.92416 -0.00048 0.00048 0.004079 +P 11.69597 2.93959 5.86401 0.005071 0.007465 0.003173 +P 5.85543 11.70584 2.92416 0.00048 -0.00048 0.004079 +P 2.93959 11.69597 5.86401 0.007465 0.005071 0.003173 +P 5.8414 2.91303 11.72321 0.004535 -0.001664 0.001492 +P 2.91303 5.8414 11.72321 -0.001664 0.004535 0.001492 +P 5.82501 5.82501 2.88768 0.003455 0.003455 0.002391 +P 5.84463 2.91919 5.85397 0.000874 -0.001086 -0.002286 +P 2.91919 5.84463 5.85397 -0.001086 0.000874 -0.002286 +P 14.66739 14.66739 8.77718 -0.000108 -0.000108 0.000167 +P 14.66281 8.77928 14.66426 0.003123 -0.001097 0.001548 +P 8.77928 14.66281 14.66426 -0.001097 0.003123 0.001548 +P 14.6566 8.79678 2.90703 0.00241 -0.00223 -0.003797 +P 14.60192 2.95935 8.77524 0.005284 -0.005284 -0.003274 +P 8.79678 14.6566 2.90703 -0.00223 0.00241 -0.003797 +P 8.782 2.89846 14.66426 0.001097 -0.003123 0.001548 +P 2.95935 14.60192 8.77524 -0.005284 0.005284 -0.003274 +P 2.89846 8.782 14.66426 -0.003123 0.001097 0.001548 +P 8.76449 2.90468 2.90703 0.00223 -0.00241 -0.003797 +P 2.90468 8.76449 2.90703 -0.00241 0.00223 -0.003797 +P 2.89389 2.89389 8.77718 0.000108 0.000108 0.000167 +P 0.00376 11.70643 8.78324 0.002877 -0.00036 0.000864 +P -0.0 8.78064 11.70862 -0.0 0.0 0.000275 +P 11.70643 0.00376 8.78324 -0.00036 0.002877 0.000864 +P 8.78064 -0.0 11.70862 -0.0 0.0 0.000275 +P 11.7119 8.78318 17.55953 -0.000593 0.000268 0.001687 +P 8.78318 11.7119 17.55953 0.000268 -0.000593 0.001687 +P -0.0 8.78064 5.85865 -0.0 0.0 0.000998 +P 17.55751 5.85484 8.78324 -0.002877 0.00036 0.000864 +P 8.78064 -0.0 5.85865 -0.0 0.0 0.000998 +P 5.85484 17.55751 8.78324 0.00036 -0.002877 0.000864 +P 8.7781 5.84938 17.55953 -0.000268 0.000593 0.001687 +P 5.84938 8.7781 17.55953 0.000593 -0.000268 0.001687 +P 14.64547 14.64547 14.63331 -0.000219 -0.000219 0.001234 +P 14.64462 14.64462 2.93149 0.000137 0.000137 -0.001221 +P 14.62746 2.93382 14.63053 0.000438 -0.000438 -0.000106 +P 2.93382 14.62746 14.63053 -0.000438 0.000438 -0.000106 +P 14.63067 2.93061 2.93271 -0.000447 0.000447 0.001555 +P 2.93061 14.63067 2.93271 0.000447 -0.000447 0.001555 +P 2.9158 2.9158 14.63331 0.000219 0.000219 0.001234 +P 2.91666 2.91666 2.93149 -0.000137 -0.000137 -0.001221 +P 0.01278 14.63624 11.70341 0.001511 -0.00223 0.000637 +P 0.01739 11.71118 14.63046 -0.001366 0.000152 -0.000462 +P 14.63624 0.01278 11.70341 -0.00223 0.001511 0.000637 +P 14.65868 11.72083 17.55827 -0.001673 -0.000267 -0.00076 +P 11.71118 0.01739 14.63046 0.000152 -0.001366 -0.000462 +P 11.72083 14.65868 17.55827 -0.000267 -0.001673 -0.00076 +P 0.00787 14.63508 5.85785 0.002832 0.001074 0.000359 +P 14.63508 0.00787 5.85785 0.001074 0.002832 0.000359 +P 17.54388 5.85009 14.63046 0.001366 -0.000152 -0.000462 +P 14.63271 5.85318 0.00376 0.000147 -7.7e-5 0.000524 +P 0.01169 11.71268 2.93643 -0.000406 -0.000549 -0.000766 +P 5.85009 17.54388 14.63046 -0.000152 0.001366 -0.000462 +P 5.85318 14.63271 0.00376 -7.7e-5 0.000147 0.000524 +P 11.71268 0.01169 2.93643 -0.000549 -0.000406 -0.000766 +P 17.54849 2.92503 11.70341 -0.001511 0.00223 0.000637 +P 11.70809 2.92857 0.00376 7.7e-5 -0.000147 0.000524 +P 17.54958 5.8486 2.93643 0.000406 0.000549 -0.000766 +P 2.92503 17.54849 11.70341 0.00223 -0.001511 0.000637 +P 17.55341 2.92619 5.85785 -0.002832 -0.001074 0.000359 +P 2.92857 11.70809 0.00376 -0.000147 7.7e-5 0.000524 +P 5.8486 17.54958 2.93643 0.000549 0.000406 -0.000766 +P 2.92619 17.55341 5.85785 -0.001074 -0.002832 0.000359 +P 5.84045 2.90259 17.55827 0.000267 0.001673 -0.00076 +P 2.90259 5.84045 17.55827 0.001673 0.000267 -0.00076 +P -0.0 -0.0 8.76884 -0.0 0.0 0.00178 +P -0.0 8.78064 0.00939 -0.0 0.0 -0.002501 +P 8.78064 -0.0 0.00939 -0.0 0.0 -0.002501 +P -0.0 -0.0 14.63336 -0.0 0.0 0.000928 +P 0.00688 14.63619 0.00164 -0.000396 0.000571 0.000234 +P 14.63619 0.00688 0.00164 0.000571 -0.000396 0.000234 +P -0.0 -0.0 2.92914 -0.0 0.0 0.00045 +P 17.5544 2.92508 0.00164 0.000396 -0.000571 0.000234 +P 2.92508 17.5544 0.00164 -0.000571 0.000396 0.000234 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99339378 stress="-7.63373 1.3729 0.0 1.3729 -7.63373 0.0 0.0 0.0 -6.52708" pbc="T T T" +In 8.78064 8.78064 8.90104 0.0 -0.0 -0.021689 +In 10.35627 10.35627 10.3491 0.00542 0.00542 -0.002084 +In 10.23203 7.32924 7.05459 0.02318 -0.02318 0.022066 +In 7.32924 10.23203 7.05459 -0.02318 0.02318 0.022066 +In 7.20501 7.20501 10.3491 -0.00542 -0.00542 -0.002084 +In 13.17923 10.27102 7.33694 0.006711 -0.004756 -0.00745 +In 13.13514 7.35377 10.24689 0.011829 -0.010321 -0.006871 +In 10.27102 13.17923 7.33694 -0.004756 0.006711 -0.00745 +In 10.23562 7.32566 13.16861 0.005728 -0.005728 0.015182 +In 7.35377 13.13514 10.24689 -0.010321 0.011829 -0.006871 +In 7.32566 10.23562 13.16861 -0.005728 0.005728 0.015182 +In 10.2712 10.2712 4.32921 -0.003876 -0.003876 -0.002486 +In 10.2075 4.42613 10.24689 0.010321 -0.011829 -0.006871 +In 4.42613 10.2075 10.24689 -0.011829 0.010321 -0.006871 +In 7.29007 7.29007 4.32921 0.003876 0.003876 -0.002486 +In 7.29026 4.38205 7.33694 0.004756 -0.006711 -0.00745 +In 4.38205 7.29026 7.33694 -0.006711 0.004756 -0.00745 +In 13.22631 13.22631 10.26454 -0.005203 -0.005203 -0.004222 +In 13.21364 10.26106 13.22339 0.01341 0.007059 0.010162 +In 10.26106 13.21364 13.22339 0.007059 0.01341 0.010162 +In 13.2046 7.32046 4.35185 0.015439 -0.012704 -0.015923 +In 13.11217 4.4491 7.33752 0.033675 -0.033675 -0.017386 +In 7.32046 13.2046 4.35185 -0.012704 0.015439 -0.015923 +In 4.4491 13.11217 7.33752 -0.033675 0.033675 -0.017386 +In 7.30021 4.34763 13.22339 -0.007059 -0.01341 0.010162 +In 4.34763 7.30021 13.22339 -0.01341 -0.007059 0.010162 +In 10.24081 4.35668 4.35185 0.012704 -0.015439 -0.015923 +In 4.35668 10.24081 4.35185 -0.015439 0.012704 -0.015923 +In 4.33496 4.33496 10.26454 0.005203 0.005203 -0.004222 +In 16.09828 10.2511 10.25216 0.001267 0.000253 0.002765 +In 10.2511 16.09828 10.25216 0.000253 0.001267 0.002765 +In 10.24907 10.24907 16.09715 0.00022 0.00022 0.001118 +In 16.09353 7.3249 7.32533 -0.003236 -0.002192 0.000381 +In 13.18065 13.18065 4.39009 -0.000868 -0.000868 0.000519 +In 13.16218 4.3991 13.16702 0.000171 -0.000171 -0.000297 +In 7.3249 16.09353 7.32533 -0.002192 -0.003236 0.000381 +In 7.31221 7.31221 16.09715 -0.00022 -0.00022 0.001118 +In 4.3991 13.16218 13.16702 -0.000171 0.000171 -0.000297 +In 10.24436 7.31692 1.45449 0.002408 -0.002408 -9.3e-5 +In 7.31692 10.24436 1.45449 -0.002408 0.002408 -9.3e-5 +In 10.23637 1.46774 7.32533 0.002192 0.003236 0.000381 +In 7.31018 1.463 10.25216 -0.000253 -0.001267 0.002765 +In 1.46774 10.23637 7.32533 0.003236 0.002192 0.000381 +In 1.463 7.31018 10.25216 -0.001267 -0.000253 0.002765 +In 4.38063 4.38063 4.39009 0.000868 0.000868 0.000519 +In 16.10617 13.17506 7.32085 -0.000841 1.9e-5 0.001962 +In 13.17506 16.10617 7.32085 1.9e-5 -0.000841 0.001962 +In 16.0867 7.31876 13.16346 0.001368 0.000461 0.000177 +In 13.17265 7.31636 16.09835 -0.002764 -0.00471 -0.003523 +In 7.31876 16.0867 13.16346 0.000461 0.001368 0.000177 +In 7.31636 13.17265 16.09835 -0.00471 -0.002764 -0.003523 +In 16.10544 10.24999 4.3944 -0.003903 0.005268 0.002992 +In 16.08437 4.39774 10.24454 -0.002694 0.001666 0.005138 +In 10.24999 16.10544 4.3944 0.005268 -0.003903 0.002992 +In 10.24492 4.38862 16.09835 0.00471 0.002764 -0.003523 +In 4.39774 16.08437 10.24454 0.001666 -0.002694 0.005138 +In 4.38862 10.24492 16.09835 0.002764 0.00471 -0.003523 +In 13.18889 10.25176 1.44167 -0.001039 0.000161 -0.000165 +In 10.25176 13.18889 1.44167 0.000161 -0.001039 -0.000165 +In 13.16353 1.4769 10.24454 -0.001666 0.002694 0.005138 +In 10.24252 1.47458 13.16346 -0.000461 -0.001368 0.000177 +In 1.4769 13.16353 10.24454 0.002694 -0.001666 0.005138 +In 1.47458 10.24252 13.16346 -0.001368 -0.000461 0.000177 +In 7.30952 4.37238 1.44167 -0.000161 0.001039 -0.000165 +In 7.31128 1.45584 4.3944 -0.005268 0.003903 0.002992 +In 4.37238 7.30952 1.44167 0.001039 -0.000161 -0.000165 +In 4.38621 1.4551 7.32085 -1.9e-5 0.000841 0.001962 +In 1.45584 7.31128 4.3944 0.003903 -0.005268 0.002992 +In 1.4551 4.38621 7.32085 0.000841 -1.9e-5 0.001962 +In 16.11531 13.18078 13.17718 -0.002789 -0.003051 -0.002707 +In 13.18078 16.11531 13.17718 -0.003051 -0.002789 -0.002707 +In 13.18933 13.18933 16.1095 -0.001321 -0.001321 -0.003016 +In 16.08544 4.39035 4.40403 0.000325 -0.000805 -0.000815 +In 4.39035 16.08544 4.40403 -0.000805 0.000325 -0.000815 +In 4.37194 4.37194 16.1095 0.001321 0.001321 -0.003016 +In 13.17111 4.39016 1.464 -0.000626 0.000626 -0.000148 +In 13.17093 1.47583 4.40403 0.000805 -0.000325 -0.000815 +In 4.39016 13.17111 1.464 0.000626 -0.000626 -0.000148 +In 1.47583 13.17093 4.40403 -0.000325 0.000805 -0.000815 +In 4.38049 1.44596 13.17718 0.003051 0.002789 -0.002707 +In 1.44596 4.38049 13.17718 0.002789 0.003051 -0.002707 +In 16.11615 16.11615 10.25109 -0.005036 -0.005036 -0.00368 +In 16.12325 10.25245 16.10458 -0.001117 -0.001031 -0.002754 +In 10.25245 16.12325 16.10458 -0.001031 -0.001117 -0.002754 +In 16.10291 7.31368 1.46054 0.003038 -0.004723 -0.00508 +In 16.08113 1.48015 7.32585 0.006222 -0.006222 -0.005309 +In 7.31368 16.10291 1.46054 -0.004723 0.003038 -0.00508 +In 1.48015 16.08113 7.32585 -0.006222 0.006222 -0.005309 +In 7.30883 1.43803 16.10458 0.001031 0.001117 -0.002754 +In 1.43803 7.30883 16.10458 0.001117 0.001031 -0.002754 +In 10.2476 1.45837 1.46054 0.004723 -0.003038 -0.00508 +In 1.45837 10.2476 1.46054 -0.003038 0.004723 -0.00508 +In 1.44513 1.44513 10.25109 0.005036 0.005036 -0.00368 +In 16.10392 16.10392 4.39995 -0.000198 -0.000198 -0.000132 +In 16.08984 4.38861 16.09975 -0.000375 0.000861 -0.001612 +In 16.11054 13.17836 1.47431 -0.000566 0.000313 -0.002198 +In 4.38861 16.08984 16.09975 0.000861 -0.000375 -0.001612 +In 13.17836 16.11054 1.47431 0.000313 -0.000566 -0.002198 +In 16.09388 1.4674 13.17582 -0.000361 0.000361 -0.001141 +In 13.17267 1.47143 16.09975 -0.000861 0.000375 -0.001612 +In 1.4674 16.09388 13.17582 0.000361 -0.000361 -0.001141 +In 1.47143 13.17267 16.09975 0.000375 -0.000861 -0.001612 +In 4.38292 1.45073 1.47431 -0.000313 0.000566 -0.002198 +In 1.45073 4.38292 1.47431 0.000566 -0.000313 -0.002198 +In 1.45736 1.45736 4.39995 0.000198 0.000198 -0.000132 +In 16.10281 16.10281 16.10397 6.5e-5 6.5e-5 -0.001143 +In 16.09553 1.46574 1.46997 -0.00062 0.00062 -0.00012 +In 1.46574 16.09553 1.46997 0.00062 -0.00062 -0.00012 +In 1.45846 1.45846 16.10397 -6.5e-5 -6.5e-5 -0.001143 +P 11.77767 11.77767 8.80541 -0.032752 -0.032752 0.015728 +P 11.75284 8.81293 11.78118 0.023046 -0.029429 0.012195 +P 8.81293 11.75284 11.78118 -0.029429 0.023046 0.012195 +P 11.77139 8.83537 5.778 -0.005348 -0.006988 -0.006365 +P 11.60446 5.95681 8.7597 0.023762 -0.023762 0.005655 +P 8.83537 11.77139 5.778 -0.006988 -0.005348 -0.006365 +P 8.74835 5.80844 11.78118 0.029429 -0.023046 0.012195 +P 5.95681 11.60446 8.7597 -0.023762 0.023762 0.005655 +P 5.80844 8.74835 11.78118 -0.023046 0.029429 0.012195 +P 8.72591 5.78988 5.778 0.006988 0.005348 -0.006365 +P 5.78988 8.72591 5.778 0.005348 0.006988 -0.006365 +P 5.7836 5.7836 8.80541 0.032752 0.032752 0.015728 +P 14.63079 8.79033 8.78796 0.003128 -0.009695 -0.003265 +P 8.79033 14.63079 8.78796 -0.009695 0.003128 -0.003265 +P 8.78064 8.78064 14.64414 0.0 -0.0 0.011326 +P 8.78064 8.78064 2.91788 0.0 -0.0 0.003831 +P 8.77095 2.93049 8.78796 0.009695 -0.003128 -0.003265 +P 2.93049 8.77095 8.78796 -0.003128 0.009695 -0.003265 +P 14.6482 11.71945 11.72316 0.003961 -0.002391 0.003792 +P 11.71945 14.6482 11.72316 -0.002391 0.003961 0.003792 +P 11.7243 11.7243 14.65855 -0.001208 -0.001208 0.001793 +P 14.6418 11.71688 5.85422 0.007664 -0.005507 -0.009393 +P 11.71688 14.6418 5.85422 -0.005507 0.007664 -0.009393 +P 14.61104 5.86761 11.69285 -0.000698 -0.002403 -0.008831 +P 11.70263 5.85864 14.63505 0.000518 -0.000518 0.006032 +P 5.86761 14.61104 11.69285 -0.002403 -0.000698 -0.008831 +P 5.85864 11.70263 14.63505 -0.000518 0.000518 0.006032 +P 14.6214 5.8649 5.86406 -0.010751 -0.003867 0.005578 +P 11.73606 11.73606 2.88778 -0.003808 -0.003808 0.003665 +P 11.69366 2.95024 11.69285 0.002403 0.000698 -0.008831 +P 5.8649 14.6214 5.86406 -0.003867 -0.010751 0.005578 +P 5.83697 5.83697 14.65855 0.001208 0.001208 0.001793 +P 2.95024 11.69366 11.69285 0.000698 0.002403 -0.008831 +P 11.7058 5.85547 2.92426 -5.0e-5 5.0e-5 0.006884 +P 11.69638 2.93987 5.86406 0.003867 0.010751 0.005578 +P 5.85547 11.7058 2.92426 5.0e-5 -5.0e-5 0.006884 +P 2.93987 11.69638 5.86406 0.010751 0.003867 0.005578 +P 5.84183 2.91308 11.72316 0.002391 -0.003961 0.003792 +P 2.91308 5.84183 11.72316 -0.003961 0.002391 0.003792 +P 5.82521 5.82521 2.88778 0.003808 0.003808 0.003665 +P 5.8444 2.91947 5.85422 0.005507 -0.007664 -0.009393 +P 2.91947 5.8444 5.85422 -0.007664 0.005507 -0.009393 +P 14.66695 14.66695 8.77711 0.006616 0.006616 0.000654 +P 14.66279 8.77928 14.66404 0.006898 -0.002669 0.00689 +P 8.77928 14.66279 14.66404 -0.002669 0.006898 0.00689 +P 14.65675 8.79655 2.90669 0.002773 -0.000688 -0.002337 +P 14.60248 2.95879 8.77481 0.002275 -0.002275 -0.000298 +P 8.79655 14.65675 2.90669 -0.000688 0.002773 -0.002337 +P 8.782 2.89849 14.66404 0.002669 -0.006898 0.00689 +P 2.95879 14.60248 8.77481 -0.002275 0.002275 -0.000298 +P 2.89849 8.782 14.66404 -0.006898 0.002669 0.00689 +P 8.76472 2.90452 2.90669 0.000688 -0.002773 -0.002337 +P 2.90452 8.76472 2.90669 -0.002773 0.000688 -0.002337 +P 2.89432 2.89432 8.77711 -0.006616 -0.006616 0.000654 +P 0.00384 11.70641 8.78347 0.004862 -0.000335 -0.002215 +P -0.0 8.78064 11.70871 0.0 -0.0 -0.00089 +P 11.70641 0.00384 8.78347 -0.000335 0.004862 -0.002215 +P 8.78064 -0.0 11.70871 0.0 -0.0 -0.00089 +P 11.71182 8.7832 17.55954 0.000178 0.000372 0.003493 +P 8.7832 11.71182 17.55954 0.000372 0.000178 0.003493 +P -0.0 8.78064 5.85882 0.0 -0.0 -0.000622 +P 17.55744 5.85487 8.78347 -0.004862 0.000335 -0.002215 +P 8.78064 -0.0 5.85882 0.0 -0.0 -0.000622 +P 5.85487 17.55744 8.78347 0.000335 -0.004862 -0.002215 +P 8.77808 5.84946 17.55954 -0.000372 -0.000178 0.003493 +P 5.84946 8.77808 17.55954 -0.000178 -0.000372 0.003493 +P 14.64538 14.64538 14.63329 0.001037 0.001037 0.002792 +P 14.64459 14.64459 2.93141 0.000834 0.000834 -0.001288 +P 14.62746 2.93381 14.63046 0.000718 -0.000718 0.000759 +P 2.93381 14.62746 14.63046 -0.000718 0.000718 0.000759 +P 14.63066 2.93062 2.93273 -0.000418 0.000418 0.002907 +P 2.93062 14.63066 2.93273 0.000418 -0.000418 0.002907 +P 2.91589 2.91589 14.63329 -0.001037 -0.001037 0.002792 +P 2.91668 2.91668 2.93141 -0.000834 -0.000834 -0.001288 +P 0.01281 14.63594 11.70355 0.002755 0.00037 -0.001943 +P 0.01724 11.7112 14.63027 -0.00028 -0.0004 0.002349 +P 14.63594 0.01281 11.70355 0.00037 0.002755 -0.001943 +P 14.65847 11.72087 17.5581 -0.000142 -0.001377 0.001387 +P 11.7112 0.01724 14.63027 -0.0004 -0.00028 0.002349 +P 11.72087 14.65847 17.5581 -0.001377 -0.000142 0.001387 +P 0.00795 14.63514 5.85785 0.004316 0.001744 0.000506 +P 14.63514 0.00795 5.85785 0.001744 0.004316 0.000506 +P 17.54404 5.85008 14.63027 0.00028 0.0004 0.002349 +P 14.63263 5.8531 0.00367 0.001996 0.001373 0.002611 +P 0.01156 11.71276 2.93638 0.001495 -0.002407 -0.000729 +P 5.85008 17.54404 14.63027 0.0004 0.00028 0.002349 +P 5.8531 14.63263 0.00367 0.001373 0.001996 0.002611 +P 11.71276 0.01156 2.93638 -0.002407 0.001495 -0.000729 +P 17.54847 2.92533 11.70355 -0.002755 -0.00037 -0.001943 +P 11.70818 2.92864 0.00367 -0.001373 -0.001996 0.002611 +P 17.54972 5.84852 2.93638 -0.001495 0.002407 -0.000729 +P 2.92533 17.54847 11.70355 -0.00037 -0.002755 -0.001943 +P 17.55332 2.92614 5.85785 -0.004316 -0.001744 0.000506 +P 2.92864 11.70818 0.00367 -0.001996 -0.001373 0.002611 +P 5.84852 17.54972 2.93638 0.002407 -0.001495 -0.000729 +P 2.92614 17.55332 5.85785 -0.001744 -0.004316 0.000506 +P 5.84041 2.9028 17.5581 0.001377 0.000142 0.001387 +P 2.9028 5.84041 17.5581 0.000142 0.001377 0.001387 +P -0.0 -0.0 8.76878 0.0 -0.0 0.003257 +P -0.0 8.78064 0.0091 0.0 -0.0 -0.000639 +P 8.78064 -0.0 0.0091 0.0 -0.0 -0.000639 +P -0.0 -0.0 14.63339 0.0 -0.0 0.001055 +P 0.00684 14.63626 0.00157 -0.000218 4.9e-5 0.00155 +P 14.63626 0.00684 0.00157 4.9e-5 -0.000218 0.00155 +P -0.0 -0.0 2.92909 0.0 -0.0 0.001697 +P 17.55443 2.92502 0.00157 0.000218 -4.9e-5 0.00155 +P 2.92502 17.55443 0.00157 -4.9e-5 0.000218 0.00155 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99308141 stress="-7.63161 1.35261 0.0 1.35261 -7.63161 0.0 0.0 0.0 -6.53078" pbc="T T T" +In 8.78064 8.78064 8.9016 0.0 0.0 -0.03529 +In 10.35619 10.35619 10.35114 0.011301 0.011301 -0.012333 +In 10.23381 7.32746 7.05417 0.014578 -0.014578 0.027803 +In 7.32746 10.23381 7.05417 -0.014578 0.014578 0.027803 +In 7.20509 7.20509 10.35114 -0.011301 -0.011301 -0.012333 +In 13.17942 10.27044 7.33651 0.006333 -0.001697 -0.005824 +In 13.13502 7.35334 10.24631 0.014068 -0.009391 -0.00442 +In 10.27044 13.17942 7.33651 -0.001697 0.006333 -0.005824 +In 10.23546 7.32582 13.16881 0.007753 -0.007753 0.016106 +In 7.35334 13.13502 10.24631 -0.009391 0.014068 -0.00442 +In 7.32582 10.23546 13.16881 -0.007753 0.007753 0.016106 +In 10.27113 10.27113 4.32935 -0.004194 -0.004194 -0.003405 +In 10.20793 4.42625 10.24631 0.009391 -0.014068 -0.00442 +In 4.42625 10.20793 10.24631 -0.014068 0.009391 -0.00442 +In 7.29015 7.29015 4.32935 0.004194 0.004194 -0.003405 +In 7.29084 4.38186 7.33651 0.001697 -0.006333 -0.005824 +In 4.38186 7.29084 7.33651 -0.006333 0.001697 -0.005824 +In 13.2264 13.2264 10.26475 -0.00655 -0.00655 -0.005594 +In 13.21377 10.26106 13.22358 0.014627 0.008571 0.010663 +In 10.26106 13.21377 13.22358 0.008571 0.014627 0.010663 +In 13.20462 7.32065 4.3519 0.017834 -0.016007 -0.0187 +In 13.11207 4.4492 7.33812 0.039725 -0.039725 -0.024035 +In 7.32065 13.20462 4.3519 -0.016007 0.017834 -0.0187 +In 4.4492 13.11207 7.33812 -0.039725 0.039725 -0.024035 +In 7.30022 4.3475 13.22358 -0.008571 -0.014627 0.010663 +In 4.3475 7.30022 13.22358 -0.014627 -0.008571 0.010663 +In 10.24062 4.35665 4.3519 0.016007 -0.017834 -0.0187 +In 4.35665 10.24062 4.3519 -0.017834 0.016007 -0.0187 +In 4.33487 4.33487 10.26475 0.00655 0.00655 -0.005594 +In 16.09835 10.25106 10.25208 0.001018 0.000458 0.003447 +In 10.25106 16.09835 10.25208 0.000458 0.001018 0.003447 +In 10.24906 10.24906 16.09724 0.000301 0.000301 0.000749 +In 16.09347 7.32484 7.32523 -0.003364 -0.002219 0.000884 +In 13.18065 13.18065 4.39 -0.00107 -0.00107 0.001077 +In 13.16223 4.39905 13.16694 -0.000141 0.000141 8.7e-5 +In 7.32484 16.09347 7.32523 -0.002219 -0.003364 0.000884 +In 7.31222 7.31222 16.09724 -0.000301 -0.000301 0.000749 +In 4.39905 13.16223 13.16694 0.000141 -0.000141 8.7e-5 +In 10.24437 7.3169 1.45456 0.002625 -0.002625 -0.000469 +In 7.3169 10.24437 1.45456 -0.002625 0.002625 -0.000469 +In 10.23644 1.46781 7.32523 0.002219 0.003364 0.000884 +In 7.31022 1.46292 10.25208 -0.000458 -0.001018 0.003447 +In 1.46781 10.23644 7.32523 0.003364 0.002219 0.000884 +In 1.46292 7.31022 10.25208 -0.001018 -0.000458 0.003447 +In 4.38062 4.38062 4.39 0.00107 0.00107 0.001077 +In 16.1063 13.17505 7.3208 -0.001813 3.8e-5 0.002565 +In 13.17505 16.1063 7.3208 3.8e-5 -0.001813 0.002565 +In 16.08671 7.31873 13.16345 0.001445 0.00063 0.000102 +In 13.17267 7.31641 16.0984 -0.003359 -0.005661 -0.004508 +In 7.31873 16.08671 13.16345 0.00063 0.001445 0.000102 +In 7.31641 13.17267 16.0984 -0.005661 -0.003359 -0.004508 +In 16.10542 10.24991 4.39432 -0.004371 0.006981 0.00419 +In 16.08423 4.39766 10.24442 -0.002271 0.002388 0.006658 +In 10.24991 16.10542 4.39432 0.006981 -0.004371 0.00419 +In 10.24487 4.3886 16.0984 0.005661 0.003359 -0.004508 +In 4.39766 16.08423 10.24442 0.002388 -0.002271 0.006658 +In 4.3886 10.24487 16.0984 0.003359 0.005661 -0.004508 +In 13.18895 10.25173 1.44174 -0.001607 0.00036 -0.000776 +In 10.25173 13.18895 1.44174 0.00036 -0.001607 -0.000776 +In 13.16362 1.47705 10.24442 -0.002388 0.002271 0.006658 +In 10.24254 1.47457 13.16345 -0.00063 -0.001445 0.000102 +In 1.47705 13.16362 10.24442 0.002271 -0.002388 0.006658 +In 1.47457 10.24254 13.16345 -0.001445 -0.00063 0.000102 +In 7.30954 4.37233 1.44174 -0.00036 0.001607 -0.000776 +In 7.31137 1.45585 4.39432 -0.006981 0.004371 0.00419 +In 4.37233 7.30954 1.44174 0.001607 -0.00036 -0.000776 +In 4.38623 1.45497 7.3208 -3.8e-5 0.001813 0.002565 +In 1.45585 7.31137 4.39432 0.004371 -0.006981 0.00419 +In 1.45497 4.38623 7.3208 0.001813 -3.8e-5 0.002565 +In 16.11535 13.18086 13.17725 -0.003586 -0.003799 -0.003457 +In 13.18086 16.11535 13.17725 -0.003799 -0.003586 -0.003457 +In 13.18938 13.18938 16.10955 -0.001936 -0.001936 -0.003987 +In 16.08541 4.39041 4.40408 0.000475 -0.001045 -0.001205 +In 4.39041 16.08541 4.40408 -0.001045 0.000475 -0.001205 +In 4.37189 4.37189 16.10955 0.001936 0.001936 -0.003987 +In 13.17109 4.39018 1.46407 -0.000697 0.000697 -0.000415 +In 13.17086 1.47586 4.40408 0.001045 -0.000475 -0.001205 +In 4.39018 13.17109 1.46407 0.000697 -0.000697 -0.000415 +In 1.47586 13.17086 4.40408 -0.000475 0.001045 -0.001205 +In 4.38041 1.44593 13.17725 0.003799 0.003586 -0.003457 +In 1.44593 4.38041 13.17725 0.003586 0.003799 -0.003457 +In 16.11617 16.11617 10.25111 -0.005725 -0.005725 -0.003888 +In 16.12321 10.25242 16.1046 -0.00119 -0.000972 -0.003221 +In 10.25242 16.12321 16.1046 -0.000972 -0.00119 -0.003221 +In 16.10293 7.31376 1.46057 0.003436 -0.005912 -0.005969 +In 16.08109 1.48019 7.326 0.007444 -0.007444 -0.006992 +In 7.31376 16.10293 1.46057 -0.005912 0.003436 -0.005969 +In 1.48019 16.08109 7.326 -0.007444 0.007444 -0.006992 +In 7.30885 1.43806 16.1046 0.000972 0.00119 -0.003221 +In 1.43806 7.30885 16.1046 0.00119 0.000972 -0.003221 +In 10.24751 1.45835 1.46057 0.005912 -0.003436 -0.005969 +In 1.45835 10.24751 1.46057 -0.003436 0.005912 -0.005969 +In 1.4451 1.4451 10.25111 0.005725 0.005725 -0.003888 +In 16.10391 16.10391 4.39997 -0.000218 -0.000218 -0.00026 +In 16.08987 4.38859 16.09976 -0.0004 0.000998 -0.001919 +In 16.11054 13.17834 1.47431 -0.000495 0.000498 -0.002282 +In 4.38859 16.08987 16.09976 0.000998 -0.0004 -0.001919 +In 13.17834 16.11054 1.47431 0.000498 -0.000495 -0.002282 +In 16.09389 1.46739 13.17583 -0.000359 0.000359 -0.001337 +In 13.17268 1.47141 16.09976 -0.000998 0.0004 -0.001919 +In 1.46739 16.09389 13.17583 0.000359 -0.000359 -0.001337 +In 1.47141 13.17268 16.09976 0.0004 -0.000998 -0.001919 +In 4.38293 1.45074 1.47431 -0.000498 0.000495 -0.002282 +In 1.45074 4.38293 1.47431 0.000495 -0.000498 -0.002282 +In 1.45736 1.45736 4.39997 0.000218 0.000218 -0.00026 +In 16.10282 16.10282 16.104 7.8e-5 7.8e-5 -0.001393 +In 16.09552 1.46575 1.47001 -0.000722 0.000722 -0.000327 +In 1.46575 16.09552 1.47001 0.000722 -0.000722 -0.000327 +In 1.45845 1.45845 16.104 -7.8e-5 -7.8e-5 -0.001393 +P 11.77825 11.77825 8.80431 -0.042738 -0.042738 0.026604 +P 11.75361 8.81223 11.78184 0.019874 -0.028215 0.008304 +P 8.81223 11.75361 11.78184 -0.028215 0.019874 0.008304 +P 11.77183 8.83526 5.77748 -0.009706 -0.007271 -0.003166 +P 11.60551 5.95577 8.75924 0.019134 -0.019134 0.01013 +P 8.83526 11.77183 5.77748 -0.007271 -0.009706 -0.003166 +P 8.74904 5.80766 11.78184 0.028215 -0.019874 0.008304 +P 5.95577 11.60551 8.75924 -0.019134 0.019134 0.01013 +P 5.80766 8.74904 11.78184 -0.019874 0.028215 0.008304 +P 8.72601 5.78945 5.77748 0.007271 0.009706 -0.003166 +P 5.78945 8.72601 5.77748 0.009706 0.007271 -0.003166 +P 5.78303 5.78303 8.80431 0.042738 0.042738 0.026604 +P 14.6307 8.79034 8.78805 0.00433 -0.011201 -0.004531 +P 8.79034 14.6307 8.78805 -0.011201 0.00433 -0.004531 +P 8.78064 8.78064 14.64405 0.0 0.0 0.013731 +P 8.78064 8.78064 2.91786 0.0 0.0 0.004542 +P 8.77094 2.93057 8.78805 0.011201 -0.00433 -0.004531 +P 2.93057 8.77094 8.78805 -0.00433 0.011201 -0.004531 +P 14.64818 11.71933 11.72315 0.0046 -0.001769 0.004424 +P 11.71933 14.64818 11.72315 -0.001769 0.0046 0.004424 +P 11.72426 11.72426 14.6585 -0.001023 -0.001023 0.002421 +P 14.64172 11.71694 5.85429 0.009529 -0.006824 -0.011434 +P 11.71694 14.64172 5.85429 -0.006824 0.009529 -0.011434 +P 14.611 5.86769 11.6929 -0.000483 -0.00335 -0.010659 +P 11.70264 5.85863 14.63491 0.000525 -0.000525 0.008166 +P 5.86769 14.611 11.6929 -0.00335 -0.000483 -0.010659 +P 5.85863 11.70264 14.63491 -0.000525 0.000525 0.008166 +P 14.62132 5.86478 5.86407 -0.011647 -0.003512 0.006231 +P 11.73601 11.73601 2.8878 -0.003897 -0.003897 0.003998 +P 11.69358 2.95028 11.6929 0.00335 0.000483 -0.010659 +P 5.86478 14.62132 5.86407 -0.003512 -0.011647 0.006231 +P 5.83702 5.83702 14.6585 0.001023 0.001023 0.002421 +P 2.95028 11.69358 11.6929 0.000483 0.00335 -0.010659 +P 11.70579 5.85549 2.92429 7.6e-5 -7.6e-5 0.007633 +P 11.6965 2.93995 5.86407 0.003512 0.011647 0.006231 +P 5.85549 11.70579 2.92429 -7.6e-5 7.6e-5 0.007633 +P 2.93995 11.6965 5.86407 0.011647 0.003512 0.006231 +P 5.84195 2.91309 11.72315 0.001769 -0.0046 0.004424 +P 2.91309 5.84195 11.72315 -0.0046 0.001769 0.004424 +P 5.82527 5.82527 2.8878 0.003897 0.003897 0.003998 +P 5.84433 2.91955 5.85429 0.006824 -0.009529 -0.011434 +P 2.91955 5.84433 5.85429 -0.009529 0.006824 -0.011434 +P 14.66683 14.66683 8.77708 0.008512 0.008512 0.000768 +P 14.66278 8.77928 14.66398 0.007966 -0.003111 0.008396 +P 8.77928 14.66278 14.66398 -0.003111 0.007966 0.008396 +P 14.6568 8.79649 2.9066 0.002886 -0.000246 -0.001951 +P 14.60264 2.95863 8.77469 0.001426 -0.001426 0.000531 +P 8.79649 14.6568 2.9066 -0.000246 0.002886 -0.001951 +P 8.78199 2.8985 14.66398 0.003111 -0.007966 0.008396 +P 2.95863 14.60264 8.77469 -0.001426 0.001426 0.000531 +P 2.8985 8.78199 14.66398 -0.007966 0.003111 0.008396 +P 8.76479 2.90448 2.9066 0.000246 -0.002886 -0.001951 +P 2.90448 8.76479 2.9066 -0.002886 0.000246 -0.001951 +P 2.89445 2.89445 8.77708 -0.008512 -0.008512 0.000768 +P 0.00386 11.7064 8.78354 0.005427 -0.000328 -0.003116 +P -0.0 8.78064 11.70874 0.0 0.0 -0.001253 +P 11.7064 0.00386 8.78354 -0.000328 0.005427 -0.003116 +P 8.78064 -0.0 11.70874 0.0 0.0 -0.001253 +P 11.7118 8.78321 17.55954 0.000403 0.000405 0.003973 +P 8.78321 11.7118 17.55954 0.000405 0.000403 0.003973 +P -0.0 8.78064 5.85886 0.0 0.0 -0.001114 +P 17.55741 5.85488 8.78354 -0.005427 0.000328 -0.003116 +P 8.78064 -0.0 5.85886 0.0 0.0 -0.001114 +P 5.85488 17.55741 8.78354 0.000328 -0.005427 -0.003116 +P 8.77807 5.84948 17.55954 -0.000405 -0.000403 0.003973 +P 5.84948 8.77807 17.55954 -0.000403 -0.000405 0.003973 +P 14.64536 14.64536 14.63328 0.00139 0.00139 0.003205 +P 14.64458 14.64458 2.93138 0.001028 0.001028 -0.001335 +P 14.62747 2.93381 14.63044 0.000802 -0.000802 0.000973 +P 2.93381 14.62747 14.63044 -0.000802 0.000802 0.000973 +P 14.63065 2.93062 2.93273 -0.000411 0.000411 0.003261 +P 2.93062 14.63065 2.93273 0.000411 -0.000411 0.003261 +P 2.91592 2.91592 14.63328 -0.00139 -0.00139 0.003205 +P 2.91669 2.91669 2.93138 -0.001028 -0.001028 -0.001335 +P 0.01281 14.63585 11.7036 0.003105 0.001119 -0.002689 +P 0.01719 11.7112 14.63022 2.9e-5 -0.000549 0.003124 +P 14.63585 0.01281 11.7036 0.001119 0.003105 -0.002689 +P 14.65841 11.72088 17.55805 0.000286 -0.001687 0.001962 +P 11.7112 0.01719 14.63022 -0.000549 2.9e-5 0.003124 +P 11.72088 14.65841 17.55805 -0.001687 0.000286 0.001962 +P 0.00798 14.63516 5.85785 0.004731 0.001925 0.000527 +P 14.63516 0.00798 5.85785 0.001925 0.004731 0.000527 +P 17.54408 5.85007 14.63022 -2.9e-5 0.000549 0.003124 +P 14.63261 5.85308 0.00365 0.002519 0.001781 0.00317 +P 0.01152 11.71278 2.93636 0.002027 -0.002934 -0.000741 +P 5.85007 17.54408 14.63022 0.000549 -2.9e-5 0.003124 +P 5.85308 14.63261 0.00365 0.001781 0.002519 0.00317 +P 11.71278 0.01152 2.93636 -0.002934 0.002027 -0.000741 +P 17.54846 2.92542 11.7036 -0.003105 -0.001119 -0.002689 +P 11.7082 2.92866 0.00365 -0.001781 -0.002519 0.00317 +P 17.54976 5.84849 2.93636 -0.002027 0.002934 -0.000741 +P 2.92542 17.54846 11.7036 -0.001119 -0.003105 -0.002689 +P 17.5533 2.92612 5.85785 -0.004731 -0.001925 0.000527 +P 2.92866 11.7082 0.00365 -0.002519 -0.001781 0.00317 +P 5.84849 17.54976 2.93636 0.002934 -0.002027 -0.000741 +P 2.92612 17.5533 5.85785 -0.001925 -0.004731 0.000527 +P 5.8404 2.90286 17.55805 0.001687 -0.000286 0.001962 +P 2.90286 5.8404 17.55805 -0.000286 0.001687 0.001962 +P -0.0 -0.0 8.76877 0.0 0.0 0.003661 +P -0.0 8.78064 0.00902 0.0 0.0 -0.000131 +P 8.78064 -0.0 0.00902 0.0 0.0 -0.000131 +P -0.0 -0.0 14.6334 0.0 0.0 0.001068 +P 0.00683 14.63628 0.00155 -0.000172 -9.6e-5 0.001891 +P 14.63628 0.00683 0.00155 -9.6e-5 -0.000172 0.001891 +P -0.0 -0.0 2.92908 0.0 0.0 0.002025 +P 17.55444 2.925 0.00155 0.000172 9.6e-5 0.001891 +P 2.925 17.55444 0.00155 9.6e-5 0.000172 0.001891 diff --git a/examples/PACKAGES/pod/InP/XYZ/aP.xyz b/examples/PACKAGES/pod/InP/XYZ/aP.xyz new file mode 100644 index 0000000000..27feb43ce0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/aP.xyz @@ -0,0 +1,4578 @@ +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37160458 stress="-10.83907 -0.56188 -0.56188 -0.56188 -10.83907 -0.56188 -0.56188 -0.56188 -10.83907" pbc="T T T" +In 11.58307 11.58307 8.78506 -0.008311 -0.008311 0.025254 +In 11.58307 8.78506 11.58307 -0.008311 0.025254 -0.008311 +In 8.78506 11.58307 11.58307 0.025254 -0.008311 -0.008311 +In 11.74551 8.81161 5.86818 0.003583 0.003899 -0.011034 +In 11.74551 5.86818 8.81161 0.003583 -0.011034 0.003899 +In 8.81161 11.74551 5.86818 0.003899 0.003583 -0.011034 +In 8.81161 5.86818 11.74551 0.003899 -0.011034 0.003583 +In 5.86818 11.74551 8.81161 -0.011034 0.003583 0.003899 +In 5.86818 8.81161 11.74551 -0.011034 0.003899 0.003583 +In 8.81031 5.90119 5.90119 0.002716 -0.000331 -0.000331 +In 5.90119 8.81031 5.90119 -0.000331 0.002716 -0.000331 +In 5.90119 5.90119 8.81031 -0.000331 -0.000331 0.002716 +In 14.64297 8.78041 8.78041 9.0e-5 0.0011 0.0011 +In 8.78041 14.64297 8.78041 0.0011 9.0e-5 0.0011 +In 8.78041 8.78041 14.64297 0.0011 0.0011 9.0e-5 +In 8.78836 8.78836 2.93736 0.000469 0.000469 -0.005688 +In 8.78836 2.93736 8.78836 0.000469 -0.005688 0.000469 +In 2.93736 8.78836 8.78836 -0.005688 0.000469 0.000469 +In 14.60262 11.69631 11.69631 -0.00125 0.001409 0.001409 +In 11.69631 14.60262 11.69631 0.001409 -0.00125 0.001409 +In 11.69631 11.69631 14.60262 0.001409 0.001409 -0.00125 +In 14.64337 11.72133 5.85551 0.002142 -0.002426 -0.004977 +In 11.72133 14.64337 5.85551 -0.002426 0.002142 -0.004977 +In 14.64337 5.85551 11.72133 0.002142 -0.004977 -0.002426 +In 11.72133 5.85551 14.64337 -0.002426 -0.004977 0.002142 +In 5.85551 14.64337 11.72133 -0.004977 0.002142 -0.002426 +In 5.85551 11.72133 14.64337 -0.004977 -0.002426 0.002142 +In 14.6356 5.85588 5.85588 0.003436 -0.001918 -0.001918 +In 11.70958 11.70958 2.93118 0.00165 0.00165 -0.001858 +In 11.70958 2.93118 11.70958 0.00165 -0.001858 0.00165 +In 5.85588 14.6356 5.85588 -0.001918 0.003436 -0.001918 +In 5.85588 5.85588 14.6356 -0.001918 -0.001918 0.003436 +In 2.93118 11.70958 11.70958 -0.001858 0.00165 0.00165 +In 11.70735 5.8526 2.92582 -0.000393 -0.00284 -0.00211 +In 11.70735 2.92582 5.8526 -0.000393 -0.00211 -0.00284 +In 5.8526 11.70735 2.92582 -0.00284 -0.000393 -0.00211 +In 2.92582 11.70735 5.8526 -0.00211 -0.000393 -0.00284 +In 5.8526 2.92582 11.70735 -0.00284 -0.00211 -0.000393 +In 2.92582 5.8526 11.70735 -0.00211 -0.00284 -0.000393 +In 5.8707 5.8707 2.94983 -0.001169 -0.001169 -0.004844 +In 5.8707 2.94983 5.8707 -0.001169 -0.004844 -0.001169 +In 2.94983 5.8707 5.8707 -0.004844 -0.001169 -0.001169 +In 14.59144 14.59144 8.78428 -0.001404 -0.001404 0.010422 +In 14.59144 8.78428 14.59144 -0.001404 0.010422 -0.001404 +In 8.78428 14.59144 14.59144 0.010422 -0.001404 -0.001404 +In 14.6345 8.78236 2.92922 0.001685 0.002784 0.001956 +In 14.6345 2.92922 8.78236 0.001685 0.001956 0.002784 +In 8.78236 14.6345 2.92922 0.002784 0.001685 0.001956 +In 8.78236 2.92922 14.6345 0.002784 0.001956 0.001685 +In 2.92922 14.6345 8.78236 0.001956 0.001685 0.002784 +In 2.92922 8.78236 14.6345 0.001956 0.002784 0.001685 +In 8.78631 2.93837 2.93837 0.006191 -0.001023 -0.001023 +In 2.93837 8.78631 2.93837 -0.001023 0.006191 -0.001023 +In 2.93837 2.93837 8.78631 -0.001023 -0.001023 0.006191 +In 0.00237 11.70757 8.78464 0.00017 -0.000412 -0.000353 +In 0.00237 8.78464 11.70757 0.00017 -0.000353 -0.000412 +In 11.70757 0.00237 8.78464 -0.000412 0.00017 -0.000353 +In 8.78464 0.00237 11.70757 -0.000353 0.00017 -0.000412 +In 11.70757 8.78464 0.00237 -0.000412 -0.000353 0.00017 +In 8.78464 11.70757 0.00237 -0.000353 -0.000412 0.00017 +In 0.00443 8.78337 5.85687 0.00025 0.003417 4.8e-5 +In 0.00443 5.85687 8.78337 0.00025 4.8e-5 0.003417 +In 8.78337 0.00443 5.85687 0.003417 0.00025 4.8e-5 +In 5.85687 0.00443 8.78337 4.8e-5 0.00025 0.003417 +In 8.78337 5.85687 0.00443 0.003417 4.8e-5 0.00025 +In 5.85687 8.78337 0.00443 4.8e-5 0.003417 0.00025 +In 14.62969 14.62969 14.62969 -0.000198 -0.000198 -0.000198 +In 14.63554 14.63554 2.92114 0.003647 0.003647 -0.000899 +In 14.63554 2.92114 14.63554 0.003647 -0.000899 0.003647 +In 2.92114 14.63554 14.63554 -0.000899 0.003647 0.003647 +In 14.63709 2.92794 2.92794 -0.00026 0.001317 0.001317 +In 2.92794 14.63709 2.92794 0.001317 -0.00026 0.001317 +In 2.92794 2.92794 14.63709 0.001317 0.001317 -0.00026 +In 2.93648 2.93648 2.93648 -0.000522 -0.000522 -0.000522 +In 17.55011 14.6277 11.70567 -0.00033 0.001225 0.001582 +In 17.55011 11.70567 14.6277 -0.00033 0.001582 0.001225 +In 14.6277 17.55011 11.70567 0.001225 -0.00033 0.001582 +In 14.6277 11.70567 17.55011 0.001225 0.001582 -0.00033 +In 11.70567 17.55011 14.6277 0.001582 -0.00033 0.001225 +In 11.70567 14.6277 17.55011 0.001582 0.001225 -0.00033 +In 0.00317 14.64172 5.85711 0.000879 -0.001853 -0.004325 +In 14.64172 0.00317 5.85711 -0.001853 0.000879 -0.004325 +In 0.00317 5.85711 14.64172 0.000879 -0.004325 -0.001853 +In 14.64172 5.85711 0.00317 -0.001853 -0.004325 0.000879 +In 17.55982 11.70757 2.92439 0.001243 0.000842 -0.000602 +In 5.85711 0.00317 14.64172 -0.004325 0.000879 -0.001853 +In 5.85711 14.64172 0.00317 -0.004325 -0.001853 0.000879 +In 11.70757 17.55982 2.92439 0.000842 0.001243 -0.000602 +In 17.55982 2.92439 11.70757 0.001243 -0.000602 0.000842 +In 11.70757 2.92439 17.55982 0.000842 -0.000602 0.001243 +In 0.01024 5.85829 2.93478 -0.002668 0.000965 0.001228 +In 2.92439 17.55982 11.70757 -0.000602 0.001243 0.000842 +In 0.01024 2.93478 5.85829 -0.002668 0.001228 0.000965 +In 2.92439 11.70757 17.55982 -0.000602 0.000842 0.001243 +In 5.85829 0.01024 2.93478 0.000965 -0.002668 0.001228 +In 2.93478 0.01024 5.85829 0.001228 -0.002668 0.000965 +In 5.85829 2.93478 0.01024 0.000965 0.001228 -0.002668 +In 2.93478 5.85829 0.01024 0.001228 0.000965 -0.002668 +In 17.55049 17.55049 8.78523 0.001557 0.001557 0.00768 +In 17.55049 8.78523 17.55049 0.001557 0.00768 0.001557 +In 8.78523 17.55049 17.55049 0.00768 0.001557 0.001557 +In 17.56005 17.56005 14.63463 0.001121 0.001121 0.001654 +In 17.56005 14.63463 17.56005 0.001121 0.001654 0.001121 +In 14.63463 17.56005 17.56005 0.001654 0.001121 0.001121 +In 0.00387 0.00387 2.92866 0.001166 0.001166 0.000476 +In 0.00387 2.92866 0.00387 0.001166 0.000476 0.001166 +In 2.92866 0.00387 0.00387 0.000476 0.001166 0.001166 +P 8.36413 8.36413 8.36413 0.028516 0.028516 0.028516 +P 9.94735 9.94735 9.94735 0.04085 0.04085 0.04085 +P 10.25963 7.39997 7.39997 -0.095117 0.003377 0.003377 +P 7.39997 10.25963 7.39997 0.003377 -0.095117 0.003377 +P 7.39997 7.39997 10.25963 0.003377 0.003377 -0.095117 +P 13.19028 10.26399 7.32967 0.002637 -0.005437 0.000277 +P 13.19028 7.32967 10.26399 0.002637 0.000277 -0.005437 +P 10.26399 13.19028 7.32967 -0.005437 0.002637 0.000277 +P 10.26399 7.32967 13.19028 -0.005437 0.000277 0.002637 +P 7.32967 13.19028 10.26399 0.000277 0.002637 -0.005437 +P 7.32967 10.26399 13.19028 0.000277 -0.005437 0.002637 +P 10.25097 10.25097 4.40496 0.000467 0.000467 0.000266 +P 10.25097 4.40496 10.25097 0.000467 0.000266 0.000467 +P 4.40496 10.25097 10.25097 0.000266 0.000467 0.000467 +P 7.33602 7.33602 4.41856 0.000473 0.000473 0.003957 +P 7.33602 4.41856 7.33602 0.000473 0.003957 0.000473 +P 4.41856 7.33602 7.33602 0.003957 0.000473 0.000473 +P 13.09685 13.09685 10.21477 0.00155 0.00155 -0.013805 +P 13.09685 10.21477 13.09685 0.00155 -0.013805 0.00155 +P 10.21477 13.09685 13.09685 -0.013805 0.00155 0.00155 +P 13.16654 7.31561 4.39303 -0.003595 0.00367 0.010568 +P 13.16654 4.39303 7.31561 -0.003595 0.010568 0.00367 +P 7.31561 13.16654 4.39303 0.00367 -0.003595 0.010568 +P 4.39303 13.16654 7.31561 0.010568 -0.003595 0.00367 +P 7.31561 4.39303 13.16654 0.00367 0.010568 -0.003595 +P 4.39303 7.31561 13.16654 0.010568 0.00367 -0.003595 +P 10.24552 4.41107 4.41107 -0.002409 0.001259 0.001259 +P 4.41107 10.24552 4.41107 0.001259 -0.002409 0.001259 +P 4.41107 4.41107 10.24552 0.001259 0.001259 -0.002409 +P 16.09894 10.24693 10.24693 -0.00066 2.6e-5 2.6e-5 +P 10.24693 16.09894 10.24693 2.6e-5 -0.00066 2.6e-5 +P 10.24693 10.24693 16.09894 2.6e-5 2.6e-5 -0.00066 +P 16.10248 7.31673 7.31673 -0.001167 0.000649 0.000649 +P 13.17546 13.17546 4.38957 0.000459 0.000459 0.001418 +P 13.17546 4.38957 13.17546 0.000459 0.001418 0.000459 +P 7.31673 16.10248 7.31673 0.000649 -0.001167 0.000649 +P 7.31673 7.31673 16.10248 0.000649 0.000649 -0.001167 +P 4.38957 13.17546 13.17546 0.001418 0.000459 0.000459 +P 10.24541 7.3223 1.46815 -0.000713 0.002099 0.001337 +P 7.3223 10.24541 1.46815 0.002099 -0.000713 0.001337 +P 10.24541 1.46815 7.3223 -0.000713 0.001337 0.002099 +P 7.3223 1.46815 10.24541 0.002099 0.001337 -0.000713 +P 1.46815 10.24541 7.3223 0.001337 -0.000713 0.002099 +P 1.46815 7.3223 10.24541 0.001337 0.002099 -0.000713 +P 4.40187 4.40187 4.40187 -0.001703 -0.001703 -0.001703 +P 16.10407 13.17611 7.32205 -0.000638 0.000102 0.001125 +P 13.17611 16.10407 7.32205 0.000102 -0.000638 0.001125 +P 16.10407 7.32205 13.17611 -0.000638 0.001125 0.000102 +P 13.17611 7.32205 16.10407 0.000102 0.001125 -0.000638 +P 7.32205 16.10407 13.17611 0.001125 -0.000638 0.000102 +P 7.32205 13.17611 16.10407 0.001125 0.000102 -0.000638 +P 16.09882 10.24544 4.39365 -0.000383 0.000288 0.001278 +P 16.09882 4.39365 10.24544 -0.000383 0.001278 0.000288 +P 10.24544 16.09882 4.39365 0.000288 -0.000383 0.001278 +P 10.24544 4.39365 16.09882 0.000288 0.001278 -0.000383 +P 4.39365 16.09882 10.24544 0.001278 -0.000383 0.000288 +P 4.39365 10.24544 16.09882 0.001278 0.000288 -0.000383 +P 13.17188 10.2466 1.46604 -0.000499 0.000474 0.000873 +P 10.2466 13.17188 1.46604 0.000474 -0.000499 0.000873 +P 13.17188 1.46604 10.2466 -0.000499 0.000873 0.000474 +P 10.2466 1.46604 13.17188 0.000474 0.000873 -0.000499 +P 1.46604 13.17188 10.2466 0.000873 -0.000499 0.000474 +P 1.46604 10.2466 13.17188 0.000873 0.000474 -0.000499 +P 7.32118 4.4007 1.47575 -0.002208 0.001028 -0.000789 +P 7.32118 1.47575 4.4007 -0.002208 -0.000789 0.001028 +P 4.4007 7.32118 1.47575 0.001028 -0.002208 -0.000789 +P 4.4007 1.47575 7.32118 0.001028 -0.000789 -0.002208 +P 1.47575 7.32118 4.4007 -0.000789 -0.002208 0.001028 +P 1.47575 4.4007 7.32118 -0.000789 0.001028 -0.002208 +P 16.079 13.15938 13.15938 -0.002367 -0.006819 -0.006819 +P 13.15938 16.079 13.15938 -0.006819 -0.002367 -0.006819 +P 13.15938 13.15938 16.079 -0.006819 -0.006819 -0.002367 +P 16.10137 4.39269 4.39269 -0.00054 0.001915 0.001915 +P 4.39269 16.10137 4.39269 0.001915 -0.00054 0.001915 +P 4.39269 4.39269 16.10137 0.001915 0.001915 -0.00054 +P 13.17262 4.3905 1.46218 5.6e-5 0.001073 0.001193 +P 13.17262 1.46218 4.3905 5.6e-5 0.001193 0.001073 +P 4.3905 13.17262 1.46218 0.001073 5.6e-5 0.001193 +P 1.46218 13.17262 4.3905 0.001193 5.6e-5 0.001073 +P 4.3905 1.46218 13.17262 0.001073 0.001193 5.6e-5 +P 1.46218 4.3905 13.17262 0.001193 0.001073 5.6e-5 +P 16.07288 16.07288 10.23655 0.000661 0.000661 -0.006976 +P 16.07288 10.23655 16.07288 0.000661 -0.006976 0.000661 +P 10.23655 16.07288 16.07288 -0.006976 0.000661 0.000661 +P 16.104 7.31894 1.46937 -0.002333 0.000685 0.002714 +P 16.104 1.46937 7.31894 -0.002333 0.002714 0.000685 +P 7.31894 16.104 1.46937 0.000685 -0.002333 0.002714 +P 1.46937 16.104 7.31894 0.002714 -0.002333 0.000685 +P 7.31894 1.46937 16.104 0.000685 0.002714 -0.002333 +P 1.46937 7.31894 16.104 0.002714 0.000685 -0.002333 +P 10.24123 1.46354 1.46354 -0.003168 0.00201 0.00201 +P 1.46354 10.24123 1.46354 0.00201 -0.003168 0.00201 +P 1.46354 1.46354 10.24123 0.00201 0.00201 -0.003168 +P 16.09957 16.09957 4.38805 -0.000952 -0.000952 0.002867 +P 16.09957 4.38805 16.09957 -0.000952 0.002867 -0.000952 +P 16.09458 13.16779 1.45645 -0.002391 -0.002922 -2.6e-5 +P 4.38805 16.09957 16.09957 0.002867 -0.000952 -0.000952 +P 13.16779 16.09458 1.45645 -0.002922 -0.002391 -2.6e-5 +P 16.09458 1.45645 13.16779 -0.002391 -2.6e-5 -0.002922 +P 13.16779 1.45645 16.09458 -0.002922 -2.6e-5 -0.002391 +P 1.45645 16.09458 13.16779 -2.6e-5 -0.002391 -0.002922 +P 1.45645 13.16779 16.09458 -2.6e-5 -0.002922 -0.002391 +P 4.39251 1.469 1.469 0.000305 -0.000251 -0.000251 +P 1.469 4.39251 1.469 -0.000251 0.000305 -0.000251 +P 1.469 1.469 4.39251 -0.000251 -0.000251 0.000305 +P 16.09464 16.09464 16.09464 -0.003705 -0.003705 -0.003705 +P 16.09915 1.46347 1.46347 -0.002387 -0.000506 -0.000506 +P 1.46347 16.09915 1.46347 -0.000506 -0.002387 -0.000506 +P 1.46347 1.46347 16.09915 -0.000506 -0.000506 -0.002387 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.3872506 stress="-10.86091 -0.19743 -0.19743 -0.19743 -10.86091 -0.19743 -0.19743 -0.19743 -10.86091" pbc="T T T" +In 11.58967 11.58967 8.79669 0.003427 0.003427 0.060799 +In 11.58967 8.79669 11.58967 0.003427 0.060799 0.003427 +In 8.79669 11.58967 11.58967 0.060799 0.003427 0.003427 +In 11.73397 8.81002 5.87815 0.014427 0.043235 -0.019573 +In 11.73397 5.87815 8.81002 0.014427 -0.019573 0.043235 +In 8.81002 11.73397 5.87815 0.043235 0.014427 -0.019573 +In 8.81002 5.87815 11.73397 0.043235 -0.019573 0.014427 +In 5.87815 11.73397 8.81002 -0.019573 0.014427 0.043235 +In 5.87815 8.81002 11.73397 -0.019573 0.043235 0.014427 +In 8.79213 5.8945 5.8945 0.048059 0.033503 0.033503 +In 5.8945 8.79213 5.8945 0.033503 0.048059 0.033503 +In 5.8945 5.8945 8.79213 0.033503 0.033503 0.048059 +In 14.64324 8.78046 8.78046 -0.017422 0.004376 0.004376 +In 8.78046 14.64324 8.78046 0.004376 -0.017422 0.004376 +In 8.78046 8.78046 14.64324 0.004376 0.004376 -0.017422 +In 8.78741 8.78741 2.9365 0.010631 0.010631 -0.018659 +In 8.78741 2.9365 8.78741 0.010631 -0.018659 0.010631 +In 2.9365 8.78741 8.78741 -0.018659 0.010631 0.010631 +In 14.59632 11.69439 11.69439 0.022151 0.006415 0.006415 +In 11.69439 14.59632 11.69439 0.006415 0.022151 0.006415 +In 11.69439 11.69439 14.59632 0.006415 0.006415 0.022151 +In 14.64217 11.71987 5.85578 -0.007581 -0.010394 0.002371 +In 11.71987 14.64217 5.85578 -0.010394 -0.007581 0.002371 +In 14.64217 5.85578 11.71987 -0.007581 0.002371 -0.010394 +In 11.71987 5.85578 14.64217 -0.010394 0.002371 -0.007581 +In 5.85578 14.64217 11.71987 0.002371 -0.007581 -0.010394 +In 5.85578 11.71987 14.64217 0.002371 -0.010394 -0.007581 +In 14.63814 5.85693 5.85693 0.000148 -0.004279 -0.004279 +In 11.71188 11.71188 2.93009 0.001865 0.001865 -0.001704 +In 11.71188 2.93009 11.71188 0.001865 -0.001704 0.001865 +In 5.85693 14.63814 5.85693 -0.004279 0.000148 -0.004279 +In 5.85693 5.85693 14.63814 -0.004279 -0.004279 0.000148 +In 2.93009 11.71188 11.71188 -0.001704 0.001865 0.001865 +In 11.70778 5.85319 2.92597 -0.003864 -0.010256 -0.003093 +In 11.70778 2.92597 5.85319 -0.003864 -0.003093 -0.010256 +In 5.85319 11.70778 2.92597 -0.010256 -0.003864 -0.003093 +In 2.92597 11.70778 5.85319 -0.003093 -0.003864 -0.010256 +In 5.85319 2.92597 11.70778 -0.010256 -0.003093 -0.003864 +In 2.92597 5.85319 11.70778 -0.003093 -0.010256 -0.003864 +In 5.87059 5.87059 2.94842 -0.022524 -0.022524 -0.029259 +In 5.87059 2.94842 5.87059 -0.022524 -0.029259 -0.022524 +In 2.94842 5.87059 5.87059 -0.029259 -0.022524 -0.022524 +In 14.59212 14.59212 8.78692 0.008285 0.008285 0.0094 +In 14.59212 8.78692 14.59212 0.008285 0.0094 0.008285 +In 8.78692 14.59212 14.59212 0.0094 0.008285 0.008285 +In 14.6329 8.78416 2.93203 -0.000865 0.001911 0.006465 +In 14.6329 2.93203 8.78416 -0.000865 0.006465 0.001911 +In 8.78416 14.6329 2.93203 0.001911 -0.000865 0.006465 +In 8.78416 2.93203 14.6329 0.001911 0.006465 -0.000865 +In 2.93203 14.6329 8.78416 0.006465 -0.000865 0.001911 +In 2.93203 8.78416 14.6329 0.006465 0.001911 -0.000865 +In 8.78564 2.93901 2.93901 0.018859 0.002484 0.002484 +In 2.93901 8.78564 2.93901 0.002484 0.018859 0.002484 +In 2.93901 2.93901 8.78564 0.002484 0.002484 0.018859 +In 0.00167 11.70817 8.7847 -0.001969 -0.000309 0.001086 +In 0.00167 8.7847 11.70817 -0.001969 0.001086 -0.000309 +In 11.70817 0.00167 8.7847 -0.000309 -0.001969 0.001086 +In 8.7847 0.00167 11.70817 0.001086 -0.001969 -0.000309 +In 11.70817 8.7847 0.00167 -0.000309 0.001086 -0.001969 +In 8.7847 11.70817 0.00167 0.001086 -0.000309 -0.001969 +In 0.0051 8.78418 5.8579 0.001203 0.004428 -0.00449 +In 0.0051 5.8579 8.78418 0.001203 -0.00449 0.004428 +In 8.78418 0.0051 5.8579 0.004428 0.001203 -0.00449 +In 5.8579 0.0051 8.78418 -0.00449 0.001203 0.004428 +In 8.78418 5.8579 0.0051 0.004428 -0.00449 0.001203 +In 5.8579 8.78418 0.0051 -0.00449 0.004428 0.001203 +In 14.6262 14.6262 14.6262 0.009239 0.009239 0.009239 +In 14.63706 14.63706 2.92106 0.002275 0.002275 -0.004371 +In 14.63706 2.92106 14.63706 0.002275 -0.004371 0.002275 +In 2.92106 14.63706 14.63706 -0.004371 0.002275 0.002275 +In 14.63751 2.92895 2.92895 -6.8e-5 -0.004068 -0.004068 +In 2.92895 14.63751 2.92895 -0.004068 -6.8e-5 -0.004068 +In 2.92895 2.92895 14.63751 -0.004068 -0.004068 -6.8e-5 +In 2.93561 2.93561 2.93561 0.001408 0.001408 0.001408 +In 17.5484 14.62744 11.70479 0.002563 0.000987 0.01067 +In 17.5484 11.70479 14.62744 0.002563 0.01067 0.000987 +In 14.62744 17.5484 11.70479 0.000987 0.002563 0.01067 +In 14.62744 11.70479 17.5484 0.000987 0.01067 0.002563 +In 11.70479 17.5484 14.62744 0.01067 0.002563 0.000987 +In 11.70479 14.62744 17.5484 0.01067 0.000987 0.002563 +In 0.00314 14.64 5.85733 -0.001048 0.001058 -0.005206 +In 14.64 0.00314 5.85733 0.001058 -0.001048 -0.005206 +In 0.00314 5.85733 14.64 -0.001048 -0.005206 0.001058 +In 14.64 5.85733 0.00314 0.001058 -0.005206 -0.001048 +In 17.56046 11.70818 2.92397 -0.00202 0.002652 -0.002061 +In 5.85733 0.00314 14.64 -0.005206 -0.001048 0.001058 +In 5.85733 14.64 0.00314 -0.005206 0.001058 -0.001048 +In 11.70818 17.56046 2.92397 0.002652 -0.00202 -0.002061 +In 17.56046 2.92397 11.70818 -0.00202 -0.002061 0.002652 +In 11.70818 2.92397 17.56046 0.002652 -0.002061 -0.00202 +In 0.00881 5.85963 2.93462 0.001606 -0.000815 -0.000453 +In 2.92397 17.56046 11.70818 -0.002061 -0.00202 0.002652 +In 0.00881 2.93462 5.85963 0.001606 -0.000453 -0.000815 +In 2.92397 11.70818 17.56046 -0.002061 0.002652 -0.00202 +In 5.85963 0.00881 2.93462 -0.000815 0.001606 -0.000453 +In 2.93462 0.00881 5.85963 -0.000453 0.001606 -0.000815 +In 5.85963 2.93462 0.00881 -0.000815 -0.000453 0.001606 +In 2.93462 5.85963 0.00881 -0.000453 -0.000815 0.001606 +In 17.55224 17.55224 8.7863 -0.000133 -0.000133 0.011233 +In 17.55224 8.7863 17.55224 -0.000133 0.011233 -0.000133 +In 8.7863 17.55224 17.55224 0.011233 -0.000133 -0.000133 +In 17.55947 17.55947 14.634 0.000217 0.000217 0.008051 +In 17.55947 14.634 17.55947 0.000217 0.008051 0.000217 +In 14.634 17.55947 17.55947 0.008051 0.000217 0.000217 +In 0.00418 0.00418 2.92907 0.002486 0.002486 -0.003331 +In 0.00418 2.92907 0.00418 0.002486 -0.003331 0.002486 +In 2.92907 0.00418 0.00418 -0.003331 0.002486 0.002486 +P 8.34719 8.34719 8.34719 -0.255047 -0.255047 -0.255047 +P 9.98456 9.98456 9.98456 0.038153 0.038153 0.038153 +P 10.21084 7.41536 7.41536 -0.033018 -0.04862 -0.04862 +P 7.41536 10.21084 7.41536 -0.04862 -0.033018 -0.04862 +P 7.41536 7.41536 10.21084 -0.04862 -0.04862 -0.033018 +P 13.18562 10.26442 7.33246 0.018599 -0.002853 -0.011204 +P 13.18562 7.33246 10.26442 0.018599 -0.011204 -0.002853 +P 10.26442 13.18562 7.33246 -0.002853 0.018599 -0.011204 +P 10.26442 7.33246 13.18562 -0.002853 -0.011204 0.018599 +P 7.33246 13.18562 10.26442 -0.011204 0.018599 -0.002853 +P 7.33246 10.26442 13.18562 -0.011204 -0.002853 0.018599 +P 10.25119 10.25119 4.40059 -0.008139 -0.008139 0.034078 +P 10.25119 4.40059 10.25119 -0.008139 0.034078 -0.008139 +P 4.40059 10.25119 10.25119 0.034078 -0.008139 -0.008139 +P 7.33397 7.33397 4.41283 0.000592 0.000592 -0.016757 +P 7.33397 4.41283 7.33397 0.000592 -0.016757 0.000592 +P 4.41283 7.33397 7.33397 -0.016757 0.000592 0.000592 +P 13.1003 13.1003 10.21202 0.043912 0.043912 0.001053 +P 13.1003 10.21202 13.1003 0.043912 0.001053 0.043912 +P 10.21202 13.1003 13.1003 0.001053 0.043912 0.043912 +P 13.16282 7.31422 4.39831 -0.028751 0.025429 0.039997 +P 13.16282 4.39831 7.31422 -0.028751 0.039997 0.025429 +P 7.31422 13.16282 4.39831 0.025429 -0.028751 0.039997 +P 4.39831 13.16282 7.31422 0.039997 -0.028751 0.025429 +P 7.31422 4.39831 13.16282 0.025429 0.039997 -0.028751 +P 4.39831 7.31422 13.16282 0.039997 0.025429 -0.028751 +P 10.24665 4.41268 4.41268 -0.013374 -0.003104 -0.003104 +P 4.41268 10.24665 4.41268 -0.003104 -0.013374 -0.003104 +P 4.41268 4.41268 10.24665 -0.003104 -0.003104 -0.013374 +P 16.09876 10.24749 10.24749 -0.002564 -0.003593 -0.003593 +P 10.24749 16.09876 10.24749 -0.003593 -0.002564 -0.003593 +P 10.24749 10.24749 16.09876 -0.003593 -0.003593 -0.002564 +P 16.10396 7.31731 7.31731 -0.002547 0.002634 0.002634 +P 13.17685 13.17685 4.38892 -0.002147 -0.002147 0.008109 +P 13.17685 4.38892 13.17685 -0.002147 0.008109 -0.002147 +P 7.31731 16.10396 7.31731 0.002634 -0.002547 0.002634 +P 7.31731 7.31731 16.10396 0.002634 0.002634 -0.002547 +P 4.38892 13.17685 13.17685 0.008109 -0.002147 -0.002147 +P 10.24642 7.32258 1.46868 -0.002911 0.003915 -0.001119 +P 7.32258 10.24642 1.46868 0.003915 -0.002911 -0.001119 +P 10.24642 1.46868 7.32258 -0.002911 -0.001119 0.003915 +P 7.32258 1.46868 10.24642 0.003915 -0.001119 -0.002911 +P 1.46868 10.24642 7.32258 -0.001119 -0.002911 0.003915 +P 1.46868 7.32258 10.24642 -0.001119 0.003915 -0.002911 +P 4.4013 4.4013 4.4013 0.00308 0.00308 0.00308 +P 16.10277 13.17647 7.32247 0.000658 -0.005868 -0.002073 +P 13.17647 16.10277 7.32247 -0.005868 0.000658 -0.002073 +P 16.10277 7.32247 13.17647 0.000658 -0.002073 -0.005868 +P 13.17647 7.32247 16.10277 -0.005868 -0.002073 0.000658 +P 7.32247 16.10277 13.17647 -0.002073 0.000658 -0.005868 +P 7.32247 13.17647 16.10277 -0.002073 -0.005868 0.000658 +P 16.10081 10.24598 4.39362 -0.011592 0.000469 0.009023 +P 16.10081 4.39362 10.24598 -0.011592 0.009023 0.000469 +P 10.24598 16.10081 4.39362 0.000469 -0.011592 0.009023 +P 10.24598 4.39362 16.10081 0.000469 0.009023 -0.011592 +P 4.39362 16.10081 10.24598 0.009023 -0.011592 0.000469 +P 4.39362 10.24598 16.10081 0.009023 0.000469 -0.011592 +P 13.17228 10.24657 1.46615 -0.0037 -0.00156 0.000278 +P 10.24657 13.17228 1.46615 -0.00156 -0.0037 0.000278 +P 13.17228 1.46615 10.24657 -0.0037 0.000278 -0.00156 +P 10.24657 1.46615 13.17228 -0.00156 0.000278 -0.0037 +P 1.46615 13.17228 10.24657 0.000278 -0.0037 -0.00156 +P 1.46615 10.24657 13.17228 0.000278 -0.00156 -0.0037 +P 7.32219 4.40035 1.47486 -0.009602 0.004384 0.001745 +P 7.32219 1.47486 4.40035 -0.009602 0.001745 0.004384 +P 4.40035 7.32219 1.47486 0.004384 -0.009602 0.001745 +P 4.40035 1.47486 7.32219 0.004384 0.001745 -0.009602 +P 1.47486 7.32219 4.40035 0.001745 -0.009602 0.004384 +P 1.47486 4.40035 7.32219 0.001745 0.004384 -0.009602 +P 16.07732 13.15667 13.15667 6.7e-5 -0.005468 -0.005468 +P 13.15667 16.07732 13.15667 -0.005468 6.7e-5 -0.005468 +P 13.15667 13.15667 16.07732 -0.005468 -0.005468 6.7e-5 +P 16.10125 4.39305 4.39305 0.004228 0.004044 0.004044 +P 4.39305 16.10125 4.39305 0.004044 0.004228 0.004044 +P 4.39305 4.39305 16.10125 0.004044 0.004044 0.004228 +P 13.17225 4.38992 1.46346 0.003892 0.009618 -0.003412 +P 13.17225 1.46346 4.38992 0.003892 -0.003412 0.009618 +P 4.38992 13.17225 1.46346 0.009618 0.003892 -0.003412 +P 1.46346 13.17225 4.38992 -0.003412 0.003892 0.009618 +P 4.38992 1.46346 13.17225 0.009618 -0.003412 0.003892 +P 1.46346 4.38992 13.17225 -0.003412 0.009618 0.003892 +P 16.0744 16.0744 10.23577 0.006443 0.006443 -0.011092 +P 16.0744 10.23577 16.0744 0.006443 -0.011092 0.006443 +P 10.23577 16.0744 16.0744 -0.011092 0.006443 0.006443 +P 16.10203 7.31998 1.46986 -0.005988 -0.000556 0.008093 +P 16.10203 1.46986 7.31998 -0.005988 0.008093 -0.000556 +P 7.31998 16.10203 1.46986 -0.000556 -0.005988 0.008093 +P 1.46986 16.10203 7.31998 0.008093 -0.005988 -0.000556 +P 7.31998 1.46986 16.10203 -0.000556 0.008093 -0.005988 +P 1.46986 7.31998 16.10203 0.008093 -0.000556 -0.005988 +P 10.24242 1.46528 1.46528 -0.014164 -0.000305 -0.000305 +P 1.46528 10.24242 1.46528 -0.000305 -0.014164 -0.000305 +P 1.46528 1.46528 10.24242 -0.000305 -0.000305 -0.014164 +P 16.10054 16.10054 4.38899 -0.003568 -0.003568 0.00493 +P 16.10054 4.38899 16.10054 -0.003568 0.00493 -0.003568 +P 16.09439 13.16721 1.45611 -0.005351 -0.001248 0.00017 +P 4.38899 16.10054 16.10054 0.00493 -0.003568 -0.003568 +P 13.16721 16.09439 1.45611 -0.001248 -0.005351 0.00017 +P 16.09439 1.45611 13.16721 -0.005351 0.00017 -0.001248 +P 13.16721 1.45611 16.09439 -0.001248 0.00017 -0.005351 +P 1.45611 16.09439 13.16721 0.00017 -0.005351 -0.001248 +P 1.45611 13.16721 16.09439 0.00017 -0.001248 -0.005351 +P 4.3942 1.46892 1.46892 -0.003021 0.000544 0.000544 +P 1.46892 4.3942 1.46892 0.000544 -0.003021 0.000544 +P 1.46892 1.46892 4.3942 0.000544 0.000544 -0.003021 +P 16.0927 16.0927 16.0927 -0.003499 -0.003499 -0.003499 +P 16.09849 1.46398 1.46398 0.00144 -0.004626 -0.004626 +P 1.46398 16.09849 1.46398 -0.004626 0.00144 -0.004626 +P 1.46398 1.46398 16.09849 -0.004626 -0.004626 0.00144 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37266169 stress="-10.83057 -0.53585 -0.53585 -0.53585 -10.83057 -0.53585 -0.53585 -0.53585 -10.83057" pbc="T T T" +In 11.58267 11.58267 8.78628 7.7e-5 7.7e-5 0.013618 +In 11.58267 8.78628 11.58267 7.7e-5 0.013618 7.7e-5 +In 8.78628 11.58267 11.58267 0.013618 7.7e-5 7.7e-5 +In 11.74568 8.81179 5.86764 -0.005204 -0.000311 0.001916 +In 11.74568 5.86764 8.81179 -0.005204 0.001916 -0.000311 +In 8.81179 11.74568 5.86764 -0.000311 -0.005204 0.001916 +In 8.81179 5.86764 11.74568 -0.000311 0.001916 -0.005204 +In 5.86764 11.74568 8.81179 0.001916 -0.005204 -0.000311 +In 5.86764 8.81179 11.74568 0.001916 -0.000311 -0.005204 +In 8.81044 5.90117 5.90117 -0.009988 -0.00491 -0.00491 +In 5.90117 8.81044 5.90117 -0.00491 -0.009988 -0.00491 +In 5.90117 5.90117 8.81044 -0.00491 -0.00491 -0.009988 +In 14.64298 8.78046 8.78046 0.00094 0.000145 0.000145 +In 8.78046 14.64298 8.78046 0.000145 0.00094 0.000145 +In 8.78046 8.78046 14.64298 0.000145 0.000145 0.00094 +In 8.78838 8.78838 2.93709 -0.000742 -0.000742 -0.001732 +In 8.78838 2.93709 8.78838 -0.000742 -0.001732 -0.000742 +In 2.93709 8.78838 8.78838 -0.001732 -0.000742 -0.000742 +In 14.60256 11.69638 11.69638 -0.004379 -0.000789 -0.000789 +In 11.69638 14.60256 11.69638 -0.000789 -0.004379 -0.000789 +In 11.69638 11.69638 14.60256 -0.000789 -0.000789 -0.004379 +In 14.64347 11.72121 5.85527 0.000632 -0.001147 -0.001939 +In 11.72121 14.64347 5.85527 -0.001147 0.000632 -0.001939 +In 14.64347 5.85527 11.72121 0.000632 -0.001939 -0.001147 +In 11.72121 5.85527 14.64347 -0.001147 -0.001939 0.000632 +In 5.85527 14.64347 11.72121 -0.001939 0.000632 -0.001147 +In 5.85527 11.72121 14.64347 -0.001939 -0.001147 0.000632 +In 14.63576 5.85579 5.85579 0.002362 0.000185 0.000185 +In 11.70966 11.70966 2.93109 0.001367 0.001367 -0.000744 +In 11.70966 2.93109 11.70966 0.001367 -0.000744 0.001367 +In 5.85579 14.63576 5.85579 0.000185 0.002362 0.000185 +In 5.85579 5.85579 14.63576 0.000185 0.000185 0.002362 +In 2.93109 11.70966 11.70966 -0.000744 0.001367 0.001367 +In 11.70733 5.85246 2.92571 5.2e-5 -0.000223 -0.000234 +In 11.70733 2.92571 5.85246 5.2e-5 -0.000234 -0.000223 +In 5.85246 11.70733 2.92571 -0.000223 5.2e-5 -0.000234 +In 2.92571 11.70733 5.85246 -0.000234 5.2e-5 -0.000223 +In 5.85246 2.92571 11.70733 -0.000223 -0.000234 5.2e-5 +In 2.92571 5.85246 11.70733 -0.000234 -0.000223 5.2e-5 +In 5.87064 5.87064 2.9496 0.000371 0.000371 -0.00124 +In 5.87064 2.9496 5.87064 0.000371 -0.00124 0.000371 +In 2.9496 5.87064 5.87064 -0.00124 0.000371 0.000371 +In 14.59137 14.59137 8.78478 -0.000292 -0.000292 0.004672 +In 14.59137 8.78478 14.59137 -0.000292 0.004672 -0.000292 +In 8.78478 14.59137 14.59137 0.004672 -0.000292 -0.000292 +In 14.63458 8.7825 2.92931 -0.00035 0.001875 0.002175 +In 14.63458 2.92931 8.7825 -0.00035 0.002175 0.001875 +In 8.7825 14.63458 2.92931 0.001875 -0.00035 0.002175 +In 8.7825 2.92931 14.63458 0.001875 0.002175 -0.00035 +In 2.92931 14.63458 8.7825 0.002175 -0.00035 0.001875 +In 2.92931 8.7825 14.63458 0.002175 0.001875 -0.00035 +In 8.78661 2.93832 2.93832 0.001029 -9.0e-6 -9.0e-6 +In 2.93832 8.78661 2.93832 -9.0e-6 0.001029 -9.0e-6 +In 2.93832 2.93832 8.78661 -9.0e-6 -9.0e-6 0.001029 +In 0.00238 11.70755 8.78462 -0.000232 -5.2e-5 -0.000252 +In 0.00238 8.78462 11.70755 -0.000232 -0.000252 -5.2e-5 +In 11.70755 0.00238 8.78462 -5.2e-5 -0.000232 -0.000252 +In 8.78462 0.00238 11.70755 -0.000252 -0.000232 -5.2e-5 +In 11.70755 8.78462 0.00238 -5.2e-5 -0.000252 -0.000232 +In 8.78462 11.70755 0.00238 -0.000252 -5.2e-5 -0.000232 +In 0.00444 8.78353 5.85687 0.000327 0.001329 0.000761 +In 0.00444 5.85687 8.78353 0.000327 0.000761 0.001329 +In 8.78353 0.00444 5.85687 0.001329 0.000327 0.000761 +In 5.85687 0.00444 8.78353 0.000761 0.000327 0.001329 +In 8.78353 5.85687 0.00444 0.001329 0.000761 0.000327 +In 5.85687 8.78353 0.00444 0.000761 0.001329 0.000327 +In 14.62968 14.62968 14.62968 -0.002331 -0.002331 -0.002331 +In 14.63572 14.63572 2.9211 0.001955 0.001955 1.8e-5 +In 14.63572 2.9211 14.63572 0.001955 1.8e-5 0.001955 +In 2.9211 14.63572 14.63572 1.8e-5 0.001955 0.001955 +In 14.63708 2.92801 2.92801 6.5e-5 0.001341 0.001341 +In 2.92801 14.63708 2.92801 0.001341 6.5e-5 0.001341 +In 2.92801 2.92801 14.63708 0.001341 0.001341 6.5e-5 +In 2.93645 2.93645 2.93645 -0.000327 -0.000327 -0.000327 +In 17.55009 14.62776 11.70575 -0.001141 0.00023 -0.000399 +In 17.55009 11.70575 14.62776 -0.001141 -0.000399 0.00023 +In 14.62776 17.55009 11.70575 0.00023 -0.001141 -0.000399 +In 14.62776 11.70575 17.55009 0.00023 -0.000399 -0.001141 +In 11.70575 17.55009 14.62776 -0.000399 -0.001141 0.00023 +In 11.70575 14.62776 17.55009 -0.000399 0.00023 -0.001141 +In 0.00322 14.64163 5.8569 0.00026 -0.001658 -0.001102 +In 14.64163 0.00322 5.8569 -0.001658 0.00026 -0.001102 +In 0.00322 5.8569 14.64163 0.00026 -0.001102 -0.001658 +In 14.64163 5.8569 0.00322 -0.001658 -0.001102 0.00026 +In 17.55988 11.70761 2.92436 0.000749 0.000243 -0.000151 +In 5.8569 0.00322 14.64163 -0.001102 0.00026 -0.001658 +In 5.8569 14.64163 0.00322 -0.001102 -0.001658 0.00026 +In 11.70761 17.55988 2.92436 0.000243 0.000749 -0.000151 +In 17.55988 2.92436 11.70761 0.000749 -0.000151 0.000243 +In 11.70761 2.92436 17.55988 0.000243 -0.000151 0.000749 +In 0.01011 5.85834 2.93484 -0.001648 0.001284 0.000512 +In 2.92436 17.55988 11.70761 -0.000151 0.000749 0.000243 +In 0.01011 2.93484 5.85834 -0.001648 0.000512 0.001284 +In 2.92436 11.70761 17.55988 -0.000151 0.000243 0.000749 +In 5.85834 0.01011 2.93484 0.001284 -0.001648 0.000512 +In 2.93484 0.01011 5.85834 0.000512 -0.001648 0.001284 +In 5.85834 2.93484 0.01011 0.001284 0.000512 -0.001648 +In 2.93484 5.85834 0.01011 0.000512 0.001284 -0.001648 +In 17.55057 17.55057 8.7856 0.001441 0.001441 0.002917 +In 17.55057 8.7856 17.55057 0.001441 0.002917 0.001441 +In 8.7856 17.55057 17.55057 0.002917 0.001441 0.001441 +In 17.5601 17.5601 14.63471 0.000103 0.000103 -0.000139 +In 17.5601 14.63471 17.5601 0.000103 -0.000139 0.000103 +In 14.63471 17.5601 17.5601 -0.000139 0.000103 0.000103 +In 0.00392 0.00392 2.92868 0.00047 0.00047 0.000756 +In 0.00392 2.92868 0.00392 0.00047 0.000756 0.00047 +In 2.92868 0.00392 0.00392 0.000756 0.00047 0.00047 +P 8.3655 8.3655 8.3655 0.006944 0.006944 0.006944 +P 9.94932 9.94932 9.94932 0.032623 0.032623 0.032623 +P 10.25504 7.40013 7.40013 -0.057042 0.010754 0.010754 +P 7.40013 10.25504 7.40013 0.010754 -0.057042 0.010754 +P 7.40013 7.40013 10.25504 0.010754 0.010754 -0.057042 +P 13.19041 10.26373 7.32968 -0.002514 -0.001542 0.002254 +P 13.19041 7.32968 10.26373 -0.002514 0.002254 -0.001542 +P 10.26373 13.19041 7.32968 -0.001542 -0.002514 0.002254 +P 10.26373 7.32968 13.19041 -0.001542 0.002254 -0.002514 +P 7.32968 13.19041 10.26373 0.002254 -0.002514 -0.001542 +P 7.32968 10.26373 13.19041 0.002254 -0.001542 -0.002514 +P 10.25099 10.25099 4.40498 0.000797 0.000797 -0.00365 +P 10.25099 4.40498 10.25099 0.000797 -0.00365 0.000797 +P 4.40498 10.25099 10.25099 -0.00365 0.000797 0.000797 +P 7.33605 7.33605 4.41875 -0.000926 -0.000926 -0.000926 +P 7.33605 4.41875 7.33605 -0.000926 -0.000926 -0.000926 +P 4.41875 7.33605 7.33605 -0.000926 -0.000926 -0.000926 +P 13.09693 13.09693 10.2141 0.001108 0.001108 -0.005904 +P 13.09693 10.2141 13.09693 0.001108 -0.005904 0.001108 +P 10.2141 13.09693 13.09693 -0.005904 0.001108 0.001108 +P 13.16636 7.31579 4.39354 -0.002228 -0.000617 0.004803 +P 13.16636 4.39354 7.31579 -0.002228 0.004803 -0.000617 +P 7.31579 13.16636 4.39354 -0.000617 -0.002228 0.004803 +P 4.39354 13.16636 7.31579 0.004803 -0.002228 -0.000617 +P 7.31579 4.39354 13.16636 -0.000617 0.004803 -0.002228 +P 4.39354 7.31579 13.16636 0.004803 -0.000617 -0.002228 +P 10.2454 4.41113 4.41113 0.000338 0.001346 0.001346 +P 4.41113 10.2454 4.41113 0.001346 0.000338 0.001346 +P 4.41113 4.41113 10.2454 0.001346 0.001346 0.000338 +P 16.09891 10.24693 10.24693 -0.000239 0.000421 0.000421 +P 10.24693 16.09891 10.24693 0.000421 -0.000239 0.000421 +P 10.24693 10.24693 16.09891 0.000421 0.000421 -0.000239 +P 16.10242 7.31676 7.31676 0.00038 0.000513 0.000513 +P 13.17548 13.17548 4.38964 0.001063 0.001063 -0.000116 +P 13.17548 4.38964 13.17548 0.001063 -0.000116 0.001063 +P 7.31676 16.10242 7.31676 0.000513 0.00038 0.000513 +P 7.31676 7.31676 16.10242 0.000513 0.000513 0.00038 +P 4.38964 13.17548 13.17548 -0.000116 0.001063 0.001063 +P 10.24538 7.3224 1.46821 0.000671 0.000752 0.000616 +P 7.3224 10.24538 1.46821 0.000752 0.000671 0.000616 +P 10.24538 1.46821 7.3224 0.000671 0.000616 0.000752 +P 7.3224 1.46821 10.24538 0.000752 0.000616 0.000671 +P 1.46821 10.24538 7.3224 0.000616 0.000671 0.000752 +P 1.46821 7.3224 10.24538 0.000616 0.000752 0.000671 +P 4.40179 4.40179 4.40179 -0.00132 -0.00132 -0.00132 +P 16.10404 13.17611 7.3221 -0.001 0.000516 0.000568 +P 13.17611 16.10404 7.3221 0.000516 -0.001 0.000568 +P 16.10404 7.3221 13.17611 -0.001 0.000568 0.000516 +P 13.17611 7.3221 16.10404 0.000516 0.000568 -0.001 +P 7.3221 16.10404 13.17611 0.000568 -0.001 0.000516 +P 7.3221 13.17611 16.10404 0.000568 0.000516 -0.001 +P 16.0988 10.24545 4.39371 0.001357 0.000571 -9.1e-5 +P 16.0988 4.39371 10.24545 0.001357 -9.1e-5 0.000571 +P 10.24545 16.0988 4.39371 0.000571 0.001357 -9.1e-5 +P 10.24545 4.39371 16.0988 0.000571 -9.1e-5 0.001357 +P 4.39371 16.0988 10.24545 -9.1e-5 0.001357 0.000571 +P 4.39371 10.24545 16.0988 -9.1e-5 0.000571 0.001357 +P 13.17186 10.24663 1.46609 0.000305 0.000248 0.000314 +P 10.24663 13.17186 1.46609 0.000248 0.000305 0.000314 +P 13.17186 1.46609 10.24663 0.000305 0.000314 0.000248 +P 10.24663 1.46609 13.17186 0.000248 0.000314 0.000305 +P 1.46609 13.17186 10.24663 0.000314 0.000305 0.000248 +P 1.46609 10.24663 13.17186 0.000314 0.000248 0.000305 +P 7.32107 4.40075 1.47571 0.000248 -0.000434 -0.000943 +P 7.32107 1.47571 4.40075 0.000248 -0.000943 -0.000434 +P 4.40075 7.32107 1.47571 -0.000434 0.000248 -0.000943 +P 4.40075 1.47571 7.32107 -0.000434 -0.000943 0.000248 +P 1.47571 7.32107 4.40075 -0.000943 0.000248 -0.000434 +P 1.47571 4.40075 7.32107 -0.000943 -0.000434 0.000248 +P 16.07889 13.15906 13.15906 -0.001519 -0.003264 -0.003264 +P 13.15906 16.07889 13.15906 -0.003264 -0.001519 -0.003264 +P 13.15906 13.15906 16.07889 -0.003264 -0.003264 -0.001519 +P 16.10134 4.39278 4.39278 -0.000538 0.000454 0.000454 +P 4.39278 16.10134 4.39278 0.000454 -0.000538 0.000454 +P 4.39278 4.39278 16.10134 0.000454 0.000454 -0.000538 +P 13.17263 4.39055 1.46223 -9.5e-5 -0.000453 0.001105 +P 13.17263 1.46223 4.39055 -9.5e-5 0.001105 -0.000453 +P 4.39055 13.17263 1.46223 -0.000453 -9.5e-5 0.001105 +P 1.46223 13.17263 4.39055 0.001105 -9.5e-5 -0.000453 +P 4.39055 1.46223 13.17263 -0.000453 0.001105 -9.5e-5 +P 1.46223 4.39055 13.17263 0.001105 -0.000453 -9.5e-5 +P 16.07291 16.07291 10.23621 0.000904 0.000904 -0.002186 +P 16.07291 10.23621 16.07291 0.000904 -0.002186 0.000904 +P 10.23621 16.07291 16.07291 -0.002186 0.000904 0.000904 +P 16.10389 7.31897 1.4695 -0.001584 0.000691 0.000861 +P 16.10389 1.4695 7.31897 -0.001584 0.000861 0.000691 +P 7.31897 16.10389 1.4695 0.000691 -0.001584 0.000861 +P 1.4695 16.10389 7.31897 0.000861 -0.001584 0.000691 +P 7.31897 1.4695 16.10389 0.000691 0.000861 -0.001584 +P 1.4695 7.31897 16.10389 0.000861 0.000691 -0.001584 +P 10.24108 1.46364 1.46364 0.000186 0.001499 0.001499 +P 1.46364 10.24108 1.46364 0.001499 0.000186 0.001499 +P 1.46364 1.46364 10.24108 0.001499 0.001499 0.000186 +P 16.09952 16.09952 4.38819 0.000376 0.000376 0.001059 +P 16.09952 4.38819 16.09952 0.000376 0.001059 0.000376 +P 16.09447 13.16765 1.45645 -0.000606 -0.001036 -0.000306 +P 4.38819 16.09952 16.09952 0.001059 0.000376 0.000376 +P 13.16765 16.09447 1.45645 -0.001036 -0.000606 -0.000306 +P 16.09447 1.45645 13.16765 -0.000606 -0.000306 -0.001036 +P 13.16765 1.45645 16.09447 -0.001036 -0.000306 -0.000606 +P 1.45645 16.09447 13.16765 -0.000306 -0.000606 -0.001036 +P 1.45645 13.16765 16.09447 -0.000306 -0.001036 -0.000606 +P 4.39253 1.46899 1.46899 0.000869 -0.000262 -0.000262 +P 1.46899 4.39253 1.46899 -0.000262 0.000869 -0.000262 +P 1.46899 1.46899 4.39253 -0.000262 -0.000262 0.000869 +P 16.09446 16.09446 16.09446 -0.002035 -0.002035 -0.002035 +P 16.09904 1.46344 1.46344 -0.001185 0.000158 0.000158 +P 1.46344 16.09904 1.46344 0.000158 -0.001185 0.000158 +P 1.46344 1.46344 16.09904 0.000158 0.000158 -0.001185 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37260002 stress="-10.82411 -0.50272 -0.50272 -0.50272 -10.82411 -0.50272 -0.50272 -0.50272 -10.82411" pbc="T T T" +In 11.58217 11.58217 8.78779 0.010818 0.010818 -0.001395 +In 11.58217 8.78779 11.58217 0.010818 -0.001395 0.010818 +In 8.78779 11.58217 11.58217 -0.001395 0.010818 0.010818 +In 11.74589 8.81203 5.86698 -0.015988 -0.004983 0.018197 +In 11.74589 5.86698 8.81203 -0.015988 0.018197 -0.004983 +In 8.81203 11.74589 5.86698 -0.004983 -0.015988 0.018197 +In 8.81203 5.86698 11.74589 -0.004983 0.018197 -0.015988 +In 5.86698 11.74589 8.81203 0.018197 -0.015988 -0.004983 +In 5.86698 8.81203 11.74589 0.018197 -0.004983 -0.015988 +In 8.8106 5.90115 5.90115 -0.026313 -0.010488 -0.010488 +In 5.90115 8.8106 5.90115 -0.010488 -0.026313 -0.010488 +In 5.90115 5.90115 8.8106 -0.010488 -0.010488 -0.026313 +In 14.64298 8.78052 8.78052 0.001881 -0.001021 -0.001021 +In 8.78052 14.64298 8.78052 -0.001021 0.001881 -0.001021 +In 8.78052 8.78052 14.64298 -0.001021 -0.001021 0.001881 +In 8.78841 8.78841 2.93675 -0.002303 -0.002303 0.003539 +In 8.78841 2.93675 8.78841 -0.002303 0.003539 -0.002303 +In 2.93675 8.78841 8.78841 0.003539 -0.002303 -0.002303 +In 14.60249 11.69646 11.69646 -0.008502 -0.003633 -0.003633 +In 11.69646 14.60249 11.69646 -0.003633 -0.008502 -0.003633 +In 11.69646 11.69646 14.60249 -0.003633 -0.003633 -0.008502 +In 14.6436 11.72107 5.85497 -0.001365 0.000577 0.002217 +In 11.72107 14.6436 5.85497 0.000577 -0.001365 0.002217 +In 14.6436 5.85497 11.72107 -0.001365 0.002217 0.000577 +In 11.72107 5.85497 14.6436 0.000577 0.002217 -0.001365 +In 5.85497 14.6436 11.72107 0.002217 -0.001365 0.000577 +In 5.85497 11.72107 14.6436 0.002217 0.000577 -0.001365 +In 14.63597 5.85567 5.85567 0.001082 0.00285 0.00285 +In 11.70976 11.70976 2.93098 0.001023 0.001023 0.00062 +In 11.70976 2.93098 11.70976 0.001023 0.00062 0.001023 +In 5.85567 14.63597 5.85567 0.00285 0.001082 0.00285 +In 5.85567 5.85567 14.63597 0.00285 0.00285 0.001082 +In 2.93098 11.70976 11.70976 0.00062 0.001023 0.001023 +In 11.7073 5.85229 2.92559 0.000515 0.003176 0.002194 +In 11.7073 2.92559 5.85229 0.000515 0.002194 0.003176 +In 5.85229 11.7073 2.92559 0.003176 0.000515 0.002194 +In 2.92559 11.7073 5.85229 0.002194 0.000515 0.003176 +In 5.85229 2.92559 11.7073 0.003176 0.002194 0.000515 +In 2.92559 5.85229 11.7073 0.002194 0.003176 0.000515 +In 5.87057 5.87057 2.94931 0.002295 0.002295 0.003435 +In 5.87057 2.94931 5.87057 0.002295 0.003435 0.002295 +In 2.94931 5.87057 5.87057 0.003435 0.002295 0.002295 +In 14.59129 14.59129 8.78541 0.001149 0.001149 -0.002989 +In 14.59129 8.78541 14.59129 0.001149 -0.002989 0.001149 +In 8.78541 14.59129 14.59129 -0.002989 0.001149 0.001149 +In 14.63468 8.78267 2.92943 -0.002911 0.000743 0.00233 +In 14.63468 2.92943 8.78267 -0.002911 0.00233 0.000743 +In 8.78267 14.63468 2.92943 0.000743 -0.002911 0.00233 +In 8.78267 2.92943 14.63468 0.000743 0.00233 -0.002911 +In 2.92943 14.63468 8.78267 0.00233 -0.002911 0.000743 +In 2.92943 8.78267 14.63468 0.00233 0.000743 -0.002911 +In 8.78698 2.93826 2.93826 -0.005742 0.001344 0.001344 +In 2.93826 8.78698 2.93826 0.001344 -0.005742 0.001344 +In 2.93826 2.93826 8.78698 0.001344 0.001344 -0.005742 +In 0.00239 11.70753 8.7846 -0.000738 0.000408 -0.000105 +In 0.00239 8.7846 11.70753 -0.000738 -0.000105 0.000408 +In 11.70753 0.00239 8.7846 0.000408 -0.000738 -0.000105 +In 8.7846 0.00239 11.70753 -0.000105 -0.000738 0.000408 +In 11.70753 8.7846 0.00239 0.000408 -0.000105 -0.000738 +In 8.7846 11.70753 0.00239 -0.000105 0.000408 -0.000738 +In 0.00446 8.78374 5.85688 0.000477 -0.001355 0.001728 +In 0.00446 5.85688 8.78374 0.000477 0.001728 -0.001355 +In 8.78374 0.00446 5.85688 -0.001355 0.000477 0.001728 +In 5.85688 0.00446 8.78374 0.001728 0.000477 -0.001355 +In 8.78374 5.85688 0.00446 -0.001355 0.001728 0.000477 +In 5.85688 8.78374 0.00446 0.001728 -0.001355 0.000477 +In 14.62967 14.62967 14.62967 -0.005033 -0.005033 -0.005033 +In 14.63594 14.63594 2.92105 -0.000343 -0.000343 0.001208 +In 14.63594 2.92105 14.63594 -0.000343 0.001208 -0.000343 +In 2.92105 14.63594 14.63594 0.001208 -0.000343 -0.000343 +In 14.63707 2.92809 2.92809 0.000462 0.001269 0.001269 +In 2.92809 14.63707 2.92809 0.001269 0.000462 0.001269 +In 2.92809 2.92809 14.63707 0.001269 0.001269 0.000462 +In 2.93642 2.93642 2.93642 -0.000156 -0.000156 -0.000156 +In 17.55007 14.62784 11.70584 -0.002212 -0.001091 -0.002967 +In 17.55007 11.70584 14.62784 -0.002212 -0.002967 -0.001091 +In 14.62784 17.55007 11.70584 -0.001091 -0.002212 -0.002967 +In 14.62784 11.70584 17.55007 -0.001091 -0.002967 -0.002212 +In 11.70584 17.55007 14.62784 -0.002967 -0.002212 -0.001091 +In 11.70584 14.62784 17.55007 -0.002967 -0.001091 -0.002212 +In 0.00327 14.64152 5.85664 -0.000543 -0.001372 0.003055 +In 14.64152 0.00327 5.85664 -0.001372 -0.000543 0.003055 +In 0.00327 5.85664 14.64152 -0.000543 0.003055 -0.001372 +In 14.64152 5.85664 0.00327 -0.001372 0.003055 -0.000543 +In 17.55995 11.70766 2.92433 0.000176 -0.000528 0.000418 +In 5.85664 0.00327 14.64152 0.003055 -0.000543 -0.001372 +In 5.85664 14.64152 0.00327 0.003055 -0.001372 -0.000543 +In 11.70766 17.55995 2.92433 -0.000528 0.000176 0.000418 +In 17.55995 2.92433 11.70766 0.000176 0.000418 -0.000528 +In 11.70766 2.92433 17.55995 -0.000528 0.000418 0.000176 +In 0.00995 5.8584 2.93491 -0.000319 0.001665 -0.000389 +In 2.92433 17.55995 11.70766 0.000418 0.000176 -0.000528 +In 0.00995 2.93491 5.8584 -0.000319 -0.000389 0.001665 +In 2.92433 11.70766 17.55995 0.000418 -0.000528 0.000176 +In 5.8584 0.00995 2.93491 0.001665 -0.000319 -0.000389 +In 2.93491 0.00995 5.8584 -0.000389 -0.000319 0.001665 +In 5.8584 2.93491 0.00995 0.001665 -0.000389 -0.000319 +In 2.93491 5.8584 0.00995 -0.000389 0.001665 -0.000319 +In 17.55066 17.55066 8.78606 0.001262 0.001262 -0.003274 +In 17.55066 8.78606 17.55066 0.001262 -0.003274 0.001262 +In 8.78606 17.55066 17.55066 -0.003274 0.001262 0.001262 +In 17.56017 17.56017 14.63481 -0.001234 -0.001234 -0.002491 +In 17.56017 14.63481 17.56017 -0.001234 -0.002491 -0.001234 +In 14.63481 17.56017 17.56017 -0.002491 -0.001234 -0.001234 +In 0.00399 0.00399 2.92871 -0.000474 -0.000474 0.0011 +In 0.00399 2.92871 0.00399 -0.000474 0.0011 -0.000474 +In 2.92871 0.00399 0.00399 0.0011 -0.000474 -0.000474 +P 8.36721 8.36721 8.36721 -0.019643 -0.019643 -0.019643 +P 9.95177 9.95177 9.95177 0.022741 0.022741 0.022741 +P 10.24934 7.40033 7.40033 -0.011541 0.020003 0.020003 +P 7.40033 10.24934 7.40033 0.020003 -0.011541 0.020003 +P 7.40033 7.40033 10.24934 0.020003 0.020003 -0.011541 +P 13.19057 10.26341 7.3297 -0.008812 0.003207 0.004667 +P 13.19057 7.3297 10.26341 -0.008812 0.004667 0.003207 +P 10.26341 13.19057 7.3297 0.003207 -0.008812 0.004667 +P 10.26341 7.3297 13.19057 0.003207 0.004667 -0.008812 +P 7.3297 13.19057 10.26341 0.004667 -0.008812 0.003207 +P 7.3297 10.26341 13.19057 0.004667 0.003207 -0.008812 +P 10.25102 10.25102 4.40499 0.00121 0.00121 -0.008497 +P 10.25102 4.40499 10.25102 0.00121 -0.008497 0.00121 +P 4.40499 10.25102 10.25102 -0.008497 0.00121 0.00121 +P 7.33607 7.33607 4.41898 -0.002605 -0.002605 -0.006931 +P 7.33607 4.41898 7.33607 -0.002605 -0.006931 -0.002605 +P 4.41898 7.33607 7.33607 -0.006931 -0.002605 -0.002605 +P 13.09702 13.09702 10.21327 0.000681 0.000681 0.00377 +P 13.09702 10.21327 13.09702 0.000681 0.00377 0.000681 +P 10.21327 13.09702 13.09702 0.00377 0.000681 0.000681 +P 13.16615 7.31601 4.39417 -0.000616 -0.005934 -0.002193 +P 13.16615 4.39417 7.31601 -0.000616 -0.002193 -0.005934 +P 7.31601 13.16615 4.39417 -0.005934 -0.000616 -0.002193 +P 4.39417 13.16615 7.31601 -0.002193 -0.000616 -0.005934 +P 7.31601 4.39417 13.16615 -0.005934 -0.002193 -0.000616 +P 4.39417 7.31601 13.16615 -0.002193 -0.005934 -0.000616 +P 10.24526 4.41121 4.41121 0.003794 0.001408 0.001408 +P 4.41121 10.24526 4.41121 0.001408 0.003794 0.001408 +P 4.41121 4.41121 10.24526 0.001408 0.001408 0.003794 +P 16.09887 10.24694 10.24694 0.000298 0.000917 0.000917 +P 10.24694 16.09887 10.24694 0.000917 0.000298 0.000917 +P 10.24694 10.24694 16.09887 0.000917 0.000917 0.000298 +P 16.10235 7.3168 7.3168 0.0023 0.000343 0.000343 +P 13.17551 13.17551 4.38972 0.001823 0.001823 -0.002036 +P 13.17551 4.38972 13.17551 0.001823 -0.002036 0.001823 +P 7.3168 16.10235 7.3168 0.000343 0.0023 0.000343 +P 7.3168 7.3168 16.10235 0.000343 0.000343 0.0023 +P 4.38972 13.17551 13.17551 -0.002036 0.001823 0.001823 +P 10.24533 7.32253 1.46829 0.002397 -0.000897 -0.000276 +P 7.32253 10.24533 1.46829 -0.000897 0.002397 -0.000276 +P 10.24533 1.46829 7.32253 0.002397 -0.000276 -0.000897 +P 7.32253 1.46829 10.24533 -0.000897 -0.000276 0.002397 +P 1.46829 10.24533 7.32253 -0.000276 0.002397 -0.000897 +P 1.46829 7.32253 10.24533 -0.000276 -0.000897 0.002397 +P 4.40168 4.40168 4.40168 -0.000865 -0.000865 -0.000865 +P 16.104 13.17612 7.32217 -0.001424 0.001036 -0.000131 +P 13.17612 16.104 7.32217 0.001036 -0.001424 -0.000131 +P 16.104 7.32217 13.17612 -0.001424 -0.000131 0.001036 +P 13.17612 7.32217 16.104 0.001036 -0.000131 -0.001424 +P 7.32217 16.104 13.17612 -0.000131 -0.001424 0.001036 +P 7.32217 13.17612 16.104 -0.000131 0.001036 -0.001424 +P 16.09877 10.24547 4.39379 0.003527 0.00092 -0.001788 +P 16.09877 4.39379 10.24547 0.003527 -0.001788 0.00092 +P 10.24547 16.09877 4.39379 0.00092 0.003527 -0.001788 +P 10.24547 4.39379 16.09877 0.00092 -0.001788 0.003527 +P 4.39379 16.09877 10.24547 -0.001788 0.003527 0.00092 +P 4.39379 10.24547 16.09877 -0.001788 0.00092 0.003527 +P 13.17183 10.24666 1.46614 0.001305 -2.6e-5 -0.000342 +P 10.24666 13.17183 1.46614 -2.6e-5 0.001305 -0.000342 +P 13.17183 1.46614 10.24666 0.001305 -0.000342 -2.6e-5 +P 10.24666 1.46614 13.17183 -2.6e-5 -0.000342 0.001305 +P 1.46614 13.17183 10.24666 -0.000342 0.001305 -2.6e-5 +P 1.46614 10.24666 13.17183 -0.000342 -2.6e-5 0.001305 +P 7.32094 4.40081 1.47566 0.003283 -0.00224 -0.001157 +P 7.32094 1.47566 4.40081 0.003283 -0.001157 -0.00224 +P 4.40081 7.32094 1.47566 -0.00224 0.003283 -0.001157 +P 4.40081 1.47566 7.32094 -0.00224 -0.001157 0.003283 +P 1.47566 7.32094 4.40081 -0.001157 0.003283 -0.00224 +P 1.47566 4.40081 7.32094 -0.001157 -0.00224 0.003283 +P 16.07874 13.15865 13.15865 -0.000449 0.001128 0.001128 +P 13.15865 16.07874 13.15865 0.001128 -0.000449 0.001128 +P 13.15865 13.15865 16.07874 0.001128 0.001128 -0.000449 +P 16.10131 4.39289 4.39289 -0.000563 -0.001348 -0.001348 +P 4.39289 16.10131 4.39289 -0.001348 -0.000563 -0.001348 +P 4.39289 4.39289 16.10131 -0.001348 -0.001348 -0.000563 +P 13.17263 4.39061 1.46231 -0.000271 -0.002346 0.001017 +P 13.17263 1.46231 4.39061 -0.000271 0.001017 -0.002346 +P 4.39061 13.17263 1.46231 -0.002346 -0.000271 0.001017 +P 1.46231 13.17263 4.39061 0.001017 -0.000271 -0.002346 +P 4.39061 1.46231 13.17263 -0.002346 0.001017 -0.000271 +P 1.46231 4.39061 13.17263 0.001017 -0.002346 -0.000271 +P 16.07295 16.07295 10.23579 0.001247 0.001247 0.003726 +P 16.07295 10.23579 16.07295 0.001247 0.003726 0.001247 +P 10.23579 16.07295 16.07295 0.003726 0.001247 0.001247 +P 16.10375 7.31901 1.46966 -0.000689 0.00069 -0.00135 +P 16.10375 1.46966 7.31901 -0.000689 -0.00135 0.00069 +P 7.31901 16.10375 1.46966 0.00069 -0.000689 -0.00135 +P 1.46966 16.10375 7.31901 -0.00135 -0.000689 0.00069 +P 7.31901 1.46966 16.10375 0.00069 -0.00135 -0.000689 +P 1.46966 7.31901 16.10375 -0.00135 0.00069 -0.000689 +P 10.24089 1.46376 1.46376 0.004344 0.000871 0.000871 +P 1.46376 10.24089 1.46376 0.000871 0.004344 0.000871 +P 1.46376 1.46376 10.24089 0.000871 0.000871 0.004344 +P 16.09946 16.09946 4.38836 0.002032 0.002032 -0.001205 +P 16.09946 4.38836 16.09946 0.002032 -0.001205 0.002032 +P 16.09432 13.16747 1.45645 0.001605 0.001296 -0.000647 +P 4.38836 16.09946 16.09946 -0.001205 0.002032 0.002032 +P 13.16747 16.09432 1.45645 0.001296 0.001605 -0.000647 +P 16.09432 1.45645 13.16747 0.001605 -0.000647 0.001296 +P 13.16747 1.45645 16.09432 0.001296 -0.000647 0.001605 +P 1.45645 16.09432 13.16747 -0.000647 0.001605 0.001296 +P 1.45645 13.16747 16.09432 -0.000647 0.001296 0.001605 +P 4.39255 1.46898 1.46898 0.001566 -0.000291 -0.000291 +P 1.46898 4.39255 1.46898 -0.000291 0.001566 -0.000291 +P 1.46898 1.46898 4.39255 -0.000291 -0.000291 0.001566 +P 16.09424 16.09424 16.09424 3.1e-5 3.1e-5 3.1e-5 +P 16.09889 1.46341 1.46341 0.000275 0.000976 0.000976 +P 1.46341 16.09889 1.46341 0.000976 0.000275 0.000976 +P 1.46341 1.46341 16.09889 0.000976 0.000976 0.000275 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37336151 stress="-10.8225 -0.48718 -0.48718 -0.48718 -10.8225 -0.48718 -0.48718 -0.48718 -10.8225" pbc="T T T" +In 11.58264 11.58264 8.78826 0.010693 0.010693 0.003411 +In 11.58264 8.78826 11.58264 0.010693 0.003411 0.010693 +In 8.78826 11.58264 11.58264 0.003411 0.010693 0.010693 +In 11.74501 8.81181 5.86784 -0.012914 -0.002775 0.014051 +In 11.74501 5.86784 8.81181 -0.012914 0.014051 -0.002775 +In 8.81181 11.74501 5.86784 -0.002775 -0.012914 0.014051 +In 8.81181 5.86784 11.74501 -0.002775 0.014051 -0.012914 +In 5.86784 11.74501 8.81181 0.014051 -0.012914 -0.002775 +In 5.86784 8.81181 11.74501 0.014051 -0.002775 -0.012914 +In 8.80908 5.90051 5.90051 -0.01795 -0.005245 -0.005245 +In 5.90051 8.80908 5.90051 -0.005245 -0.01795 -0.005245 +In 5.90051 5.90051 8.80908 -0.005245 -0.005245 -0.01795 +In 14.6431 8.78049 8.78049 -0.000587 -0.000151 -0.000151 +In 8.78049 14.6431 8.78049 -0.000151 -0.000587 -0.000151 +In 8.78049 8.78049 14.6431 -0.000151 -0.000151 -0.000587 +In 8.78828 8.78828 2.93683 -0.000675 -0.000675 0.000412 +In 8.78828 2.93683 8.78828 -0.000675 0.000412 -0.000675 +In 2.93683 8.78828 8.78828 0.000412 -0.000675 -0.000675 +In 14.60195 11.69627 11.69627 -0.00507 -0.00219 -0.00219 +In 11.69627 14.60195 11.69627 -0.00219 -0.00507 -0.00219 +In 11.69627 11.69627 14.60195 -0.00219 -0.00219 -0.00507 +In 14.64357 11.72105 5.85499 -0.002648 -0.001103 0.002546 +In 11.72105 14.64357 5.85499 -0.001103 -0.002648 0.002546 +In 14.64357 5.85499 11.72105 -0.002648 0.002546 -0.001103 +In 11.72105 5.85499 14.64357 -0.001103 0.002546 -0.002648 +In 5.85499 14.64357 11.72105 0.002546 -0.002648 -0.001103 +In 5.85499 11.72105 14.64357 0.002546 -0.001103 -0.002648 +In 14.63611 5.8558 5.8558 0.001355 0.001506 0.001506 +In 11.70986 11.70986 2.93097 0.002145 0.002145 -0.000905 +In 11.70986 2.93097 11.70986 0.002145 -0.000905 0.002145 +In 5.8558 14.63611 5.8558 0.001506 0.001355 0.001506 +In 5.8558 5.8558 14.63611 0.001506 0.001506 0.001355 +In 2.93097 11.70986 11.70986 -0.000905 0.002145 0.002145 +In 11.70733 5.85242 2.92567 0.000717 0.001244 0.000519 +In 11.70733 2.92567 5.85242 0.000717 0.000519 0.001244 +In 5.85242 11.70733 2.92567 0.001244 0.000717 0.000519 +In 2.92567 11.70733 5.85242 0.000519 0.000717 0.001244 +In 5.85242 2.92567 11.70733 0.001244 0.000519 0.000717 +In 2.92567 5.85242 11.70733 0.000519 0.001244 0.000717 +In 5.87069 5.87069 2.94941 -0.000597 -0.000597 -0.000959 +In 5.87069 2.94941 5.87069 -0.000597 -0.000959 -0.000597 +In 2.94941 5.87069 5.87069 -0.000959 -0.000597 -0.000597 +In 14.59133 14.59133 8.78546 0.001458 0.001458 -0.000905 +In 14.59133 8.78546 14.59133 0.001458 -0.000905 0.001458 +In 8.78546 14.59133 14.59133 -0.000905 0.001458 0.001458 +In 14.63454 8.78277 2.92961 -0.002216 0.000714 0.002154 +In 14.63454 2.92961 8.78277 -0.002216 0.002154 0.000714 +In 8.78277 14.63454 2.92961 0.000714 -0.002216 0.002154 +In 8.78277 2.92961 14.63454 0.000714 0.002154 -0.002216 +In 2.92961 14.63454 8.78277 0.002154 -0.002216 0.000714 +In 2.92961 8.78277 14.63454 0.002154 0.000714 -0.002216 +In 8.78677 2.93832 2.93832 -0.002178 0.001029 0.001029 +In 2.93832 8.78677 2.93832 0.001029 -0.002178 0.001029 +In 2.93832 2.93832 8.78677 0.001029 0.001029 -0.002178 +In 0.00235 11.70754 8.78458 -0.000849 0.001016 0.000361 +In 0.00235 8.78458 11.70754 -0.000849 0.000361 0.001016 +In 11.70754 0.00235 8.78458 0.001016 -0.000849 0.000361 +In 8.78458 0.00235 11.70754 0.000361 -0.000849 0.001016 +In 11.70754 8.78458 0.00235 0.001016 0.000361 -0.000849 +In 8.78458 11.70754 0.00235 0.000361 0.001016 -0.000849 +In 0.00449 8.78373 5.85698 0.000663 -0.000195 0.000767 +In 0.00449 5.85698 8.78373 0.000663 0.000767 -0.000195 +In 8.78373 0.00449 5.85698 -0.000195 0.000663 0.000767 +In 5.85698 0.00449 8.78373 0.000767 0.000663 -0.000195 +In 8.78373 5.85698 0.00449 -0.000195 0.000767 0.000663 +In 5.85698 8.78373 0.00449 0.000767 -0.000195 0.000663 +In 14.62937 14.62937 14.62937 -0.002995 -0.002995 -0.002995 +In 14.636 14.636 2.9211 0.000306 0.000306 -0.000159 +In 14.636 2.9211 14.636 0.000306 -0.000159 0.000306 +In 2.9211 14.636 14.636 -0.000159 0.000306 0.000306 +In 14.63709 2.92819 2.92819 0.000595 0.000187 0.000187 +In 2.92819 14.63709 2.92819 0.000187 0.000595 0.000187 +In 2.92819 2.92819 14.63709 0.000187 0.000187 0.000595 +In 2.9364 2.9364 2.9364 -0.001008 -0.001008 -0.001008 +In 17.54993 14.6278 11.7057 -0.001427 -0.000681 -0.00096 +In 17.54993 11.7057 14.6278 -0.001427 -0.00096 -0.000681 +In 14.6278 17.54993 11.7057 -0.000681 -0.001427 -0.00096 +In 14.6278 11.7057 17.54993 -0.000681 -0.00096 -0.001427 +In 11.7057 17.54993 14.6278 -0.00096 -0.001427 -0.000681 +In 11.7057 14.6278 17.54993 -0.00096 -0.000681 -0.001427 +In 0.00325 14.64139 5.85673 -0.00035 -0.00091 0.001622 +In 14.64139 0.00325 5.85673 -0.00091 -0.00035 0.001622 +In 0.00325 5.85673 14.64139 -0.00035 0.001622 -0.00091 +In 14.64139 5.85673 0.00325 -0.00091 0.001622 -0.00035 +In 17.55999 11.70765 2.92434 0.000146 0.000727 -0.000526 +In 5.85673 0.00325 14.64139 0.001622 -0.00035 -0.00091 +In 5.85673 14.64139 0.00325 0.001622 -0.00091 -0.00035 +In 11.70765 17.55999 2.92434 0.000727 0.000146 -0.000526 +In 17.55999 2.92434 11.70765 0.000146 -0.000526 0.000727 +In 11.70765 2.92434 17.55999 0.000727 -0.000526 0.000146 +In 0.00987 5.85852 2.93491 -0.000446 0.000712 -0.000847 +In 2.92434 17.55999 11.70765 -0.000526 0.000146 0.000727 +In 0.00987 2.93491 5.85852 -0.000446 -0.000847 0.000712 +In 2.92434 11.70765 17.55999 -0.000526 0.000727 0.000146 +In 5.85852 0.00987 2.93491 0.000712 -0.000446 -0.000847 +In 2.93491 0.00987 5.85852 -0.000847 -0.000446 0.000712 +In 5.85852 2.93491 0.00987 0.000712 -0.000847 -0.000446 +In 2.93491 5.85852 0.00987 -0.000847 0.000712 -0.000446 +In 17.55077 17.55077 8.78603 0.001204 0.001204 -0.0016 +In 17.55077 8.78603 17.55077 0.001204 -0.0016 0.001204 +In 8.78603 17.55077 17.55077 -0.0016 0.001204 0.001204 +In 17.56012 17.56012 14.6347 -0.001029 -0.001029 -0.000825 +In 17.56012 14.6347 17.56012 -0.001029 -0.000825 -0.001029 +In 14.6347 17.56012 17.56012 -0.000825 -0.001029 -0.001029 +In 0.00399 0.00399 2.92879 3.5e-5 3.5e-5 -0.000169 +In 0.00399 2.92879 0.00399 3.5e-5 -0.000169 3.5e-5 +In 2.92879 0.00399 0.00399 -0.000169 3.5e-5 3.5e-5 +P 8.36666 8.36666 8.36666 -0.036863 -0.036863 -0.036863 +P 9.95403 9.95403 9.95403 0.02233 0.02233 0.02233 +P 10.24656 7.40161 7.40161 -0.01111 0.012938 0.012938 +P 7.40161 10.24656 7.40161 0.012938 -0.01111 0.012938 +P 7.40161 7.40161 10.24656 0.012938 0.012938 -0.01111 +P 13.1901 10.26348 7.32998 -0.004836 0.002607 0.001999 +P 13.1901 7.32998 10.26348 -0.004836 0.001999 0.002607 +P 10.26348 13.1901 7.32998 0.002607 -0.004836 0.001999 +P 10.26348 7.32998 13.1901 0.002607 0.001999 -0.004836 +P 7.32998 13.1901 10.26348 0.001999 -0.004836 0.002607 +P 7.32998 10.26348 13.1901 0.001999 0.002607 -0.004836 +P 10.2511 10.2511 4.40449 -0.000537 -0.000537 -0.003014 +P 10.2511 4.40449 10.2511 -0.000537 -0.003014 -0.000537 +P 4.40449 10.2511 10.2511 -0.003014 -0.000537 -0.000537 +P 7.33593 7.33593 4.41865 -0.002364 -0.002364 -0.008431 +P 7.33593 4.41865 7.33593 -0.002364 -0.008431 -0.002364 +P 4.41865 7.33593 7.33593 -0.008431 -0.002364 -0.002364 +P 13.09709 13.09709 10.2132 0.004199 0.004199 0.002649 +P 13.09709 10.2132 13.09709 0.004199 0.002649 0.004199 +P 10.2132 13.09709 13.09709 0.002649 0.004199 0.004199 +P 13.16603 7.31573 4.39427 -0.003403 -0.001608 0.002799 +P 13.16603 4.39427 7.31573 -0.003403 0.002799 -0.001608 +P 7.31573 13.16603 4.39427 -0.001608 -0.003403 0.002799 +P 4.39427 13.16603 7.31573 0.002799 -0.003403 -0.001608 +P 7.31573 4.39427 13.16603 -0.001608 0.002799 -0.003403 +P 4.39427 7.31573 13.16603 0.002799 -0.001608 -0.003403 +P 10.24543 4.41132 4.41132 0.001517 0.001125 0.001125 +P 4.41132 10.24543 4.41132 0.001125 0.001517 0.001125 +P 4.41132 4.41132 10.24543 0.001125 0.001125 0.001517 +P 16.09887 10.24699 10.24699 -1.4e-5 0.00041 0.00041 +P 10.24699 16.09887 10.24699 0.00041 -1.4e-5 0.00041 +P 10.24699 10.24699 16.09887 0.00041 0.00041 -1.4e-5 +P 16.10247 7.31683 7.31683 0.001987 0.000347 0.000347 +P 13.17563 13.17563 4.38963 0.001042 0.001042 -0.000957 +P 13.17563 4.38963 13.17563 0.001042 -0.000957 0.001042 +P 7.31683 16.10247 7.31683 0.000347 0.001987 0.000347 +P 7.31683 7.31683 16.10247 0.000347 0.000347 0.001987 +P 4.38963 13.17563 13.17563 -0.000957 0.001042 0.001042 +P 10.24546 7.32252 1.4683 0.000873 -0.000463 0.000139 +P 7.32252 10.24546 1.4683 -0.000463 0.000873 0.000139 +P 10.24546 1.4683 7.32252 0.000873 0.000139 -0.000463 +P 7.32252 1.4683 10.24546 -0.000463 0.000139 0.000873 +P 1.4683 10.24546 7.32252 0.000139 0.000873 -0.000463 +P 1.4683 7.32252 10.24546 0.000139 -0.000463 0.000873 +P 4.4016 4.4016 4.4016 0.000602 0.000602 0.000602 +P 16.1039 13.17619 7.32219 -0.000981 -2.8e-5 2.9e-5 +P 13.17619 16.1039 7.32219 -2.8e-5 -0.000981 2.9e-5 +P 16.1039 7.32219 13.17619 -0.000981 2.9e-5 -2.8e-5 +P 13.17619 7.32219 16.1039 -2.8e-5 2.9e-5 -0.000981 +P 7.32219 16.1039 13.17619 2.9e-5 -0.000981 -2.8e-5 +P 7.32219 13.17619 16.1039 2.9e-5 -2.8e-5 -0.000981 +P 16.09898 10.24553 4.39371 0.001702 0.000213 1.9e-5 +P 16.09898 4.39371 10.24553 0.001702 1.9e-5 0.000213 +P 10.24553 16.09898 4.39371 0.000213 0.001702 1.9e-5 +P 10.24553 4.39371 16.09898 0.000213 1.9e-5 0.001702 +P 4.39371 16.09898 10.24553 1.9e-5 0.001702 0.000213 +P 4.39371 10.24553 16.09898 1.9e-5 0.000213 0.001702 +P 13.17189 10.24666 1.46614 0.000305 -0.000347 -0.000227 +P 10.24666 13.17189 1.46614 -0.000347 0.000305 -0.000227 +P 13.17189 1.46614 10.24666 0.000305 -0.000227 -0.000347 +P 10.24666 1.46614 13.17189 -0.000347 -0.000227 0.000305 +P 1.46614 13.17189 10.24666 -0.000227 0.000305 -0.000347 +P 1.46614 10.24666 13.17189 -0.000227 -0.000347 0.000305 +P 7.32109 4.4007 1.47557 0.001404 -9.2e-5 -0.000345 +P 7.32109 1.47557 4.4007 0.001404 -0.000345 -9.2e-5 +P 4.4007 7.32109 1.47557 -9.2e-5 0.001404 -0.000345 +P 4.4007 1.47557 7.32109 -9.2e-5 -0.000345 0.001404 +P 1.47557 7.32109 4.4007 -0.000345 0.001404 -9.2e-5 +P 1.47557 4.4007 7.32109 -0.000345 -9.2e-5 0.001404 +P 16.07866 13.15856 13.15856 -0.000969 -0.000538 -0.000538 +P 13.15856 16.07866 13.15856 -0.000538 -0.000969 -0.000538 +P 13.15856 13.15856 16.07866 -0.000538 -0.000538 -0.000969 +P 16.10127 4.39285 4.39285 0.000444 3.0e-5 3.0e-5 +P 4.39285 16.10127 4.39285 3.0e-5 0.000444 3.0e-5 +P 4.39285 4.39285 16.10127 3.0e-5 3.0e-5 0.000444 +P 13.17261 4.3905 1.46239 -0.000531 -0.000456 0.000806 +P 13.17261 1.46239 4.3905 -0.000531 0.000806 -0.000456 +P 4.3905 13.17261 1.46239 -0.000456 -0.000531 0.000806 +P 1.46239 13.17261 4.3905 0.000806 -0.000531 -0.000456 +P 4.3905 1.46239 13.17261 -0.000456 0.000806 -0.000531 +P 1.46239 4.3905 13.17261 0.000806 -0.000456 -0.000531 +P 16.07304 16.07304 10.23586 0.001404 0.001404 0.001411 +P 16.07304 10.23586 16.07304 0.001404 0.001411 0.001404 +P 10.23586 16.07304 16.07304 0.001411 0.001404 0.001404 +P 16.10366 7.31907 1.46964 -0.001341 0.000892 -0.00027 +P 16.10366 1.46964 7.31907 -0.001341 -0.00027 0.000892 +P 7.31907 16.10366 1.46964 0.000892 -0.001341 -0.00027 +P 1.46964 16.10366 7.31907 -0.00027 -0.001341 0.000892 +P 7.31907 1.46964 16.10366 0.000892 -0.00027 -0.001341 +P 1.46964 7.31907 16.10366 -0.00027 0.000892 -0.001341 +P 10.24108 1.46386 1.46386 0.001793 0.001086 0.001086 +P 1.46386 10.24108 1.46386 0.001086 0.001793 0.001086 +P 1.46386 1.46386 10.24108 0.001086 0.001086 0.001793 +P 16.09957 16.09957 4.38835 0.001164 0.001164 0.000261 +P 16.09957 4.38835 16.09957 0.001164 0.000261 0.001164 +P 16.09437 13.16749 1.45641 0.00043 0.000294 -0.00022 +P 4.38835 16.09957 16.09957 0.000261 0.001164 0.001164 +P 13.16749 16.09437 1.45641 0.000294 0.00043 -0.00022 +P 16.09437 1.45641 13.16749 0.00043 -0.00022 0.000294 +P 13.16749 1.45641 16.09437 0.000294 -0.00022 0.00043 +P 1.45641 16.09437 13.16749 -0.00022 0.00043 0.000294 +P 1.45641 13.16749 16.09437 -0.00022 0.000294 0.00043 +P 4.39265 1.46895 1.46895 0.001738 0.000179 0.000179 +P 1.46895 4.39265 1.46895 0.000179 0.001738 0.000179 +P 1.46895 1.46895 4.39265 0.000179 0.000179 0.001738 +P 16.09416 16.09416 16.09416 -0.000754 -0.000754 -0.000754 +P 16.09886 1.46346 1.46346 0.00033 0.000659 0.000659 +P 1.46346 16.09886 1.46346 0.000659 0.00033 0.000659 +P 1.46346 1.46346 16.09886 0.000659 0.000659 0.00033 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37460123 stress="-10.81959 -0.43922 -0.43922 -0.43922 -10.81959 -0.43922 -0.43922 -0.43922 -10.81959" pbc="T T T" +In 11.58405 11.58405 8.78967 0.010403 0.010403 0.016745 +In 11.58405 8.78967 11.58405 0.010403 0.016745 0.010403 +In 8.78967 11.58405 11.58405 0.016745 0.010403 0.010403 +In 11.74236 8.81117 5.8704 -0.003909 0.004354 0.002171 +In 11.74236 5.8704 8.81117 -0.003909 0.002171 0.004354 +In 8.81117 11.74236 5.8704 0.004354 -0.003909 0.002171 +In 8.81117 5.8704 11.74236 0.004354 0.002171 -0.003909 +In 5.8704 11.74236 8.81117 0.002171 -0.003909 0.004354 +In 5.8704 8.81117 11.74236 0.002171 0.004354 -0.003909 +In 8.8045 5.8986 5.8986 0.00705 0.010223 0.010223 +In 5.8986 8.8045 5.8986 0.010223 0.00705 0.010223 +In 5.8986 5.8986 8.8045 0.010223 0.010223 0.00705 +In 14.64344 8.78038 8.78038 -0.007939 0.002567 0.002567 +In 8.78038 14.64344 8.78038 0.002567 -0.007939 0.002567 +In 8.78038 8.78038 14.64344 0.002567 0.002567 -0.007939 +In 8.78789 8.78789 2.9371 0.004103 0.004103 -0.008523 +In 8.78789 2.9371 8.78789 0.004103 -0.008523 0.004103 +In 2.9371 8.78789 8.78789 -0.008523 0.004103 0.004103 +In 14.60033 11.69571 11.69571 0.005062 0.002089 0.002089 +In 11.69571 14.60033 11.69571 0.002089 0.005062 0.002089 +In 11.69571 11.69571 14.60033 0.002089 0.002089 0.005062 +In 14.64346 11.72099 5.85507 -0.006508 -0.006052 0.003641 +In 11.72099 14.64346 5.85507 -0.006052 -0.006508 0.003641 +In 14.64346 5.85507 11.72099 -0.006508 0.003641 -0.006052 +In 11.72099 5.85507 14.64346 -0.006052 0.003641 -0.006508 +In 5.85507 14.64346 11.72099 0.003641 -0.006508 -0.006052 +In 5.85507 11.72099 14.64346 0.003641 -0.006052 -0.006508 +In 14.63653 5.85619 5.85619 0.002159 -0.002479 -0.002479 +In 11.71015 11.71015 2.93096 0.005447 0.005447 -0.005346 +In 11.71015 2.93096 11.71015 0.005447 -0.005346 0.005447 +In 5.85619 14.63653 5.85619 -0.002479 0.002159 -0.002479 +In 5.85619 5.85619 14.63653 -0.002479 -0.002479 0.002159 +In 2.93096 11.71015 11.71015 -0.005346 0.005447 0.005447 +In 11.70739 5.85281 2.92593 0.001279 -0.004599 -0.004481 +In 11.70739 2.92593 5.85281 0.001279 -0.004481 -0.004599 +In 5.85281 11.70739 2.92593 -0.004599 0.001279 -0.004481 +In 2.92593 11.70739 5.85281 -0.004481 0.001279 -0.004599 +In 5.85281 2.92593 11.70739 -0.004599 -0.004481 0.001279 +In 2.92593 5.85281 11.70739 -0.004481 -0.004599 0.001279 +In 5.87102 5.87102 2.94971 -0.009215 -0.009215 -0.013827 +In 5.87102 2.94971 5.87102 -0.009215 -0.013827 -0.009215 +In 2.94971 5.87102 5.87102 -0.013827 -0.009215 -0.009215 +In 14.59144 14.59144 8.7856 0.002418 0.002418 0.005031 +In 14.59144 8.7856 14.59144 0.002418 0.005031 0.002418 +In 8.7856 14.59144 14.59144 0.005031 0.002418 0.002418 +In 14.63413 8.78309 2.93016 -0.000148 0.000619 0.001483 +In 14.63413 2.93016 8.78309 -0.000148 0.001483 0.000619 +In 8.78309 14.63413 2.93016 0.000619 -0.000148 0.001483 +In 8.78309 2.93016 14.63413 0.000619 0.001483 -0.000148 +In 2.93016 14.63413 8.78309 0.001483 -0.000148 0.000619 +In 2.93016 8.78309 14.63413 0.001483 0.000619 -0.000148 +In 8.78614 2.93849 2.93849 0.008311 0.000122 0.000122 +In 2.93849 8.78614 2.93849 0.000122 0.008311 0.000122 +In 2.93849 2.93849 8.78614 0.000122 0.000122 0.008311 +In 0.00223 11.70759 8.78454 -0.001235 0.002893 0.00187 +In 0.00223 8.78454 11.70759 -0.001235 0.00187 0.002893 +In 11.70759 0.00223 8.78454 0.002893 -0.001235 0.00187 +In 8.78454 0.00223 11.70759 0.00187 -0.001235 0.002893 +In 11.70759 8.78454 0.00223 0.002893 0.00187 -0.001235 +In 8.78454 11.70759 0.00223 0.00187 0.002893 -0.001235 +In 0.00459 8.78371 5.8573 0.00125 0.003167 -0.002155 +In 0.00459 5.8573 8.78371 0.00125 -0.002155 0.003167 +In 8.78371 0.00459 5.8573 0.003167 0.00125 -0.002155 +In 5.8573 0.00459 8.78371 -0.002155 0.00125 0.003167 +In 8.78371 5.8573 0.00459 0.003167 -0.002155 0.00125 +In 5.8573 8.78371 0.00459 -0.002155 0.003167 0.00125 +In 14.62844 14.62844 14.62844 0.003135 0.003135 0.003135 +In 14.63618 14.63618 2.92126 0.002107 0.002107 -0.004234 +In 14.63618 2.92126 14.63618 0.002107 -0.004234 0.002107 +In 2.92126 14.63618 14.63618 -0.004234 0.002107 0.002107 +In 14.63715 2.92851 2.92851 0.001008 -0.003158 -0.003158 +In 2.92851 14.63715 2.92851 -0.003158 0.001008 -0.003158 +In 2.92851 2.92851 14.63715 -0.003158 -0.003158 0.001008 +In 2.93634 2.93634 2.93634 -0.003516 -0.003516 -0.003516 +In 17.54951 14.62768 11.70526 0.000871 0.000549 0.005009 +In 17.54951 11.70526 14.62768 0.000871 0.005009 0.000549 +In 14.62768 17.54951 11.70526 0.000549 0.000871 0.005009 +In 14.62768 11.70526 17.54951 0.000549 0.005009 0.000871 +In 11.70526 17.54951 14.62768 0.005009 0.000871 0.000549 +In 11.70526 14.62768 17.54951 0.005009 0.000549 0.000871 +In 0.00321 14.64102 5.85699 0.000217 0.000537 -0.002598 +In 14.64102 0.00321 5.85699 0.000537 0.000217 -0.002598 +In 0.00321 5.85699 14.64102 0.000217 -0.002598 0.000537 +In 14.64102 5.85699 0.00321 0.000537 -0.002598 0.000217 +In 17.56011 11.70761 2.92437 6.0e-6 0.004437 -0.003309 +In 5.85699 0.00321 14.64102 -0.002598 0.000217 0.000537 +In 5.85699 14.64102 0.00321 -0.002598 0.000537 0.000217 +In 11.70761 17.56011 2.92437 0.004437 6.0e-6 -0.003309 +In 17.56011 2.92437 11.70761 6.0e-6 -0.003309 0.004437 +In 11.70761 2.92437 17.56011 0.004437 -0.003309 6.0e-6 +In 0.00964 5.85888 2.93492 -0.000702 -0.002198 -0.002262 +In 2.92437 17.56011 11.70761 -0.003309 6.0e-6 0.004437 +In 0.00964 2.93492 5.85888 -0.000702 -0.002262 -0.002198 +In 2.92437 11.70761 17.56011 -0.003309 0.004437 6.0e-6 +In 5.85888 0.00964 2.93492 -0.002198 -0.000702 -0.002262 +In 2.93492 0.00964 5.85888 -0.002262 -0.000702 -0.002198 +In 5.85888 2.93492 0.00964 -0.002198 -0.002262 -0.000702 +In 2.93492 5.85888 0.00964 -0.002262 -0.002198 -0.000702 +In 17.5511 17.5511 8.78595 0.00095 0.00095 0.003312 +In 17.5511 8.78595 17.5511 0.00095 0.003312 0.00095 +In 8.78595 17.5511 17.5511 0.003312 0.00095 0.00095 +In 17.55997 17.55997 14.63436 -0.000505 -0.000505 0.004027 +In 17.55997 14.63436 17.55997 -0.000505 0.004027 -0.000505 +In 14.63436 17.55997 17.55997 0.004027 -0.000505 -0.000505 +In 0.00398 0.00398 2.92902 0.001421 0.001421 -0.004021 +In 0.00398 2.92902 0.00398 0.001421 -0.004021 0.001421 +In 2.92902 0.00398 0.00398 -0.004021 0.001421 0.001421 +P 8.36499 8.36499 8.36499 -0.08703 -0.08703 -0.08703 +P 9.96083 9.96083 9.96083 0.021281 0.021281 0.021281 +P 10.2382 7.40545 7.40545 -0.010751 -0.008797 -0.008797 +P 7.40545 10.2382 7.40545 -0.008797 -0.010751 -0.008797 +P 7.40545 7.40545 10.2382 -0.008797 -0.008797 -0.010751 +P 13.18868 10.2637 7.33084 0.007042 0.000878 -0.006 +P 13.18868 7.33084 10.2637 0.007042 -0.006 0.000878 +P 10.2637 13.18868 7.33084 0.000878 0.007042 -0.006 +P 10.2637 7.33084 13.18868 0.000878 -0.006 0.007042 +P 7.33084 13.18868 10.2637 -0.006 0.007042 0.000878 +P 7.33084 10.2637 13.18868 -0.006 0.000878 0.007042 +P 10.25135 10.25135 4.40297 -0.005841 -0.005841 0.013513 +P 10.25135 4.40297 10.25135 -0.005841 0.013513 -0.005841 +P 4.40297 10.25135 10.25135 0.013513 -0.005841 -0.005841 +P 7.33549 7.33549 4.41766 -0.001551 -0.001551 -0.012876 +P 7.33549 4.41766 7.33549 -0.001551 -0.012876 -0.001551 +P 4.41766 7.33549 7.33549 -0.012876 -0.001551 -0.001551 +P 13.09732 13.09732 10.21297 0.014918 0.014918 -0.00068 +P 13.09732 10.21297 13.09732 0.014918 -0.00068 0.014918 +P 10.21297 13.09732 13.09732 -0.00068 0.014918 0.014918 +P 13.16568 7.3149 4.39457 -0.011738 0.011193 0.017776 +P 13.16568 4.39457 7.3149 -0.011738 0.017776 0.011193 +P 7.3149 13.16568 4.39457 0.011193 -0.011738 0.017776 +P 4.39457 13.16568 7.3149 0.017776 -0.011738 0.011193 +P 7.3149 4.39457 13.16568 0.011193 0.017776 -0.011738 +P 4.39457 7.3149 13.16568 0.017776 0.011193 -0.011738 +P 10.24596 4.41166 4.41166 -0.005342 0.000169 0.000169 +P 4.41166 10.24596 4.41166 0.000169 -0.005342 0.000169 +P 4.41166 4.41166 10.24596 0.000169 0.000169 -0.005342 +P 16.09888 10.24716 10.24716 -0.000902 -0.001075 -0.001075 +P 10.24716 16.09888 10.24716 -0.001075 -0.000902 -0.001075 +P 10.24716 10.24716 16.09888 -0.001075 -0.001075 -0.000902 +P 16.10281 7.31694 7.31694 0.001085 0.000368 0.000368 +P 13.17598 13.17598 4.38936 -0.001282 -0.001282 0.002275 +P 13.17598 4.38936 13.17598 -0.001282 0.002275 -0.001282 +P 7.31694 16.10281 7.31694 0.000368 0.001085 0.000368 +P 7.31694 7.31694 16.10281 0.000368 0.000368 0.001085 +P 4.38936 13.17598 13.17598 0.002275 -0.001282 -0.001282 +P 10.24585 7.3225 1.46834 -0.003642 0.000839 0.001389 +P 7.3225 10.24585 1.46834 0.000839 -0.003642 0.001389 +P 10.24585 1.46834 7.3225 -0.003642 0.001389 0.000839 +P 7.3225 1.46834 10.24585 0.000839 0.001389 -0.003642 +P 1.46834 10.24585 7.3225 0.001389 -0.003642 0.000839 +P 1.46834 7.3225 10.24585 0.001389 0.000839 -0.003642 +P 4.40133 4.40133 4.40133 0.00508 0.00508 0.00508 +P 16.1036 13.17638 7.32224 0.000348 -0.003161 0.000484 +P 13.17638 16.1036 7.32224 -0.003161 0.000348 0.000484 +P 16.1036 7.32224 13.17638 0.000348 0.000484 -0.003161 +P 13.17638 7.32224 16.1036 -0.003161 0.000484 0.000348 +P 7.32224 16.1036 13.17638 0.000484 0.000348 -0.003161 +P 7.32224 13.17638 16.1036 0.000484 -0.003161 0.000348 +P 16.09959 10.24572 4.39347 -0.003742 -0.00189 0.005419 +P 16.09959 4.39347 10.24572 -0.003742 0.005419 -0.00189 +P 10.24572 16.09959 4.39347 -0.00189 -0.003742 0.005419 +P 10.24572 4.39347 16.09959 -0.00189 0.005419 -0.003742 +P 4.39347 16.09959 10.24572 0.005419 -0.003742 -0.00189 +P 4.39347 10.24572 16.09959 0.005419 -0.00189 -0.003742 +P 13.1721 10.24669 1.46613 -0.002668 -0.001333 0.000114 +P 10.24669 13.1721 1.46613 -0.001333 -0.002668 0.000114 +P 13.1721 1.46613 10.24669 -0.002668 0.000114 -0.001333 +P 10.24669 1.46613 13.1721 -0.001333 0.000114 -0.002668 +P 1.46613 13.1721 10.24669 0.000114 -0.002668 -0.001333 +P 1.46613 10.24669 13.1721 0.000114 -0.001333 -0.002668 +P 7.32154 4.40036 1.47531 -0.004171 0.006331 0.002113 +P 7.32154 1.47531 4.40036 -0.004171 0.002113 0.006331 +P 4.40036 7.32154 1.47531 0.006331 -0.004171 0.002113 +P 4.40036 1.47531 7.32154 0.006331 0.002113 -0.004171 +P 1.47531 7.32154 4.40036 0.002113 -0.004171 0.006331 +P 1.47531 4.40036 7.32154 0.002113 0.006331 -0.004171 +P 16.07843 13.15832 13.15832 -0.002465 -0.005482 -0.005482 +P 13.15832 16.07843 13.15832 -0.005482 -0.002465 -0.005482 +P 13.15832 13.15832 16.07843 -0.005482 -0.005482 -0.002465 +P 16.10113 4.39274 4.39274 0.003491 0.004132 0.004132 +P 4.39274 16.10113 4.39274 0.004132 0.003491 0.004132 +P 4.39274 4.39274 16.10113 0.004132 0.004132 0.003491 +P 13.17257 4.39014 1.46266 -0.001259 0.005229 0.000142 +P 13.17257 1.46266 4.39014 -0.001259 0.000142 0.005229 +P 4.39014 13.17257 1.46266 0.005229 -0.001259 0.000142 +P 1.46266 13.17257 4.39014 0.000142 -0.001259 0.005229 +P 4.39014 1.46266 13.17257 0.005229 0.000142 -0.001259 +P 1.46266 4.39014 13.17257 0.000142 0.005229 -0.001259 +P 16.07331 16.07331 10.23608 0.001912 0.001912 -0.00553 +P 16.07331 10.23608 16.07331 0.001912 -0.00553 0.001912 +P 10.23608 16.07331 16.07331 -0.00553 0.001912 0.001912 +P 16.10338 7.31924 1.46957 -0.003291 0.001486 0.002908 +P 16.10338 1.46957 7.31924 -0.003291 0.002908 0.001486 +P 7.31924 16.10338 1.46957 0.001486 -0.003291 0.002908 +P 1.46957 16.10338 7.31924 0.002908 -0.003291 0.001486 +P 7.31924 1.46957 16.10338 0.001486 0.002908 -0.003291 +P 1.46957 7.31924 16.10338 0.002908 0.001486 -0.003291 +P 10.24166 1.46415 1.46415 -0.005843 0.001685 0.001685 +P 1.46415 10.24166 1.46415 0.001685 -0.005843 0.001685 +P 1.46415 1.46415 10.24166 0.001685 0.001685 -0.005843 +P 16.09987 16.09987 4.38832 -0.001412 -0.001412 0.004678 +P 16.09987 4.38832 16.09987 -0.001412 0.004678 -0.001412 +P 16.0945 13.16753 1.45629 -0.00307 -0.002667 0.001084 +P 4.38832 16.09987 16.09987 0.004678 -0.001412 -0.001412 +P 13.16753 16.0945 1.45629 -0.002667 -0.00307 0.001084 +P 16.0945 1.45629 13.16753 -0.00307 0.001084 -0.002667 +P 13.16753 1.45629 16.0945 -0.002667 0.001084 -0.00307 +P 1.45629 16.0945 13.16753 0.001084 -0.00307 -0.002667 +P 1.45629 13.16753 16.0945 0.001084 -0.002667 -0.00307 +P 4.39295 1.46888 1.46888 0.00228 0.001608 0.001608 +P 1.46888 4.39295 1.46888 0.001608 0.00228 0.001608 +P 1.46888 1.46888 4.39295 0.001608 0.001608 0.00228 +P 16.09392 16.09392 16.09392 -0.00307 -0.00307 -0.00307 +P 16.09875 1.4636 1.4636 0.000546 -0.000273 -0.000273 +P 1.4636 16.09875 1.4636 -0.000273 0.000546 -0.000273 +P 1.4636 1.4636 16.09875 -0.000273 -0.000273 0.000546 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37465355 stress="-10.81705 -0.42137 -0.42137 -0.42137 -10.81705 -0.42137 -0.42137 -0.42137 -10.81705" pbc="T T T" +In 11.58457 11.58457 8.79019 0.010231 0.010231 0.02175 +In 11.58457 8.79019 11.58457 0.010231 0.02175 0.010231 +In 8.79019 11.58457 11.58457 0.02175 0.010231 0.010231 +In 11.74138 8.81093 5.87134 -0.000923 0.007131 -0.001961 +In 11.74138 5.87134 8.81093 -0.000923 -0.001961 0.007131 +In 8.81093 11.74138 5.87134 0.007131 -0.000923 -0.001961 +In 8.81093 5.87134 11.74138 0.007131 -0.001961 -0.000923 +In 5.87134 11.74138 8.81093 -0.001961 -0.000923 0.007131 +In 5.87134 8.81093 11.74138 -0.001961 0.007131 -0.000923 +In 8.80282 5.89789 5.89789 0.015759 0.015648 0.015648 +In 5.89789 8.80282 5.89789 0.015648 0.015759 0.015648 +In 5.89789 5.89789 8.80282 0.015648 0.015648 0.015759 +In 14.64357 8.78033 8.78033 -0.010657 0.003622 0.003622 +In 8.78033 14.64357 8.78033 0.003622 -0.010657 0.003622 +In 8.78033 8.78033 14.64357 0.003622 0.003622 -0.010657 +In 8.78775 8.78775 2.9372 0.005934 0.005934 -0.011822 +In 8.78775 2.9372 8.78775 0.005934 -0.011822 0.005934 +In 2.9372 8.78775 8.78775 -0.011822 0.005934 0.005934 +In 14.59973 11.6955 11.6955 0.008633 0.003613 0.003613 +In 11.6955 14.59973 11.6955 0.003613 0.008633 0.003613 +In 11.6955 11.6955 14.59973 0.003613 0.003613 0.008633 +In 14.64342 11.72097 5.85509 -0.007948 -0.007868 0.004075 +In 11.72097 14.64342 5.85509 -0.007868 -0.007948 0.004075 +In 14.64342 5.85509 11.72097 -0.007948 0.004075 -0.007868 +In 11.72097 5.85509 14.64342 -0.007868 0.004075 -0.007948 +In 5.85509 14.64342 11.72097 0.004075 -0.007948 -0.007868 +In 5.85509 11.72097 14.64342 0.004075 -0.007868 -0.007948 +In 14.63669 5.85634 5.85634 0.002434 -0.003967 -0.003967 +In 11.71026 11.71026 2.93096 0.00674 0.00674 -0.006968 +In 11.71026 2.93096 11.71026 0.00674 -0.006968 0.00674 +In 5.85634 14.63669 5.85634 -0.003967 0.002434 -0.003967 +In 5.85634 5.85634 14.63669 -0.003967 -0.003967 0.002434 +In 2.93096 11.71026 11.71026 -0.006968 0.00674 0.00674 +In 11.70742 5.85295 2.92603 0.001465 -0.006804 -0.006321 +In 11.70742 2.92603 5.85295 0.001465 -0.006321 -0.006804 +In 5.85295 11.70742 2.92603 -0.006804 0.001465 -0.006321 +In 2.92603 11.70742 5.85295 -0.006321 0.001465 -0.006804 +In 5.85295 2.92603 11.70742 -0.006804 -0.006321 0.001465 +In 2.92603 5.85295 11.70742 -0.006321 -0.006804 0.001465 +In 5.87115 5.87115 2.94982 -0.012379 -0.012379 -0.018545 +In 5.87115 2.94982 5.87115 -0.012379 -0.018545 -0.012379 +In 2.94982 5.87115 5.87115 -0.018545 -0.012379 -0.012379 +In 14.59148 14.59148 8.78566 0.002661 0.002661 0.007135 +In 14.59148 8.78566 14.59148 0.002661 0.007135 0.002661 +In 8.78566 14.59148 14.59148 0.007135 0.002661 0.002661 +In 14.63397 8.78321 2.93036 0.000601 0.000648 0.001266 +In 14.63397 2.93036 8.78321 0.000601 0.001266 0.000648 +In 8.78321 14.63397 2.93036 0.000648 0.000601 0.001266 +In 8.78321 2.93036 14.63397 0.000648 0.001266 0.000601 +In 2.93036 14.63397 8.78321 0.001266 0.000601 0.000648 +In 2.93036 8.78321 14.63397 0.001266 0.000648 0.000601 +In 8.78591 2.93856 2.93856 0.012171 -0.000214 -0.000214 +In 2.93856 8.78591 2.93856 -0.000214 0.012171 -0.000214 +In 2.93856 2.93856 8.78591 -0.000214 -0.000214 0.012171 +In 0.00218 11.70761 8.78453 -0.001457 0.003626 0.002447 +In 0.00218 8.78453 11.70761 -0.001457 0.002447 0.003626 +In 11.70761 0.00218 8.78453 0.003626 -0.001457 0.002447 +In 8.78453 0.00218 11.70761 0.002447 -0.001457 0.003626 +In 11.70761 8.78453 0.00218 0.003626 0.002447 -0.001457 +In 8.78453 11.70761 0.00218 0.002447 0.003626 -0.001457 +In 0.00463 8.7837 5.85741 0.001558 0.004408 -0.003137 +In 0.00463 5.85741 8.7837 0.001558 -0.003137 0.004408 +In 8.7837 0.00463 5.85741 0.004408 0.001558 -0.003137 +In 5.85741 0.00463 8.7837 -0.003137 0.001558 0.004408 +In 8.7837 5.85741 0.00463 0.004408 -0.003137 0.001558 +In 5.85741 8.7837 0.00463 -0.003137 0.004408 0.001558 +In 14.6281 14.6281 14.6281 0.005307 0.005307 0.005307 +In 14.63624 14.63624 2.92132 0.002763 0.002763 -0.005741 +In 14.63624 2.92132 14.63624 0.002763 -0.005741 0.002763 +In 2.92132 14.63624 14.63624 -0.005741 0.002763 0.002763 +In 14.63718 2.92862 2.92862 0.001204 -0.004493 -0.004493 +In 2.92862 14.63718 2.92862 -0.004493 0.001204 -0.004493 +In 2.92862 2.92862 14.63718 -0.004493 -0.004493 0.001204 +In 2.93631 2.93631 2.93631 -0.00439 -0.00439 -0.00439 +In 17.54936 14.62764 11.70511 0.001718 0.001013 0.007244 +In 17.54936 11.70511 14.62764 0.001718 0.007244 0.001013 +In 14.62764 17.54936 11.70511 0.001013 0.001718 0.007244 +In 14.62764 11.70511 17.54936 0.001013 0.007244 0.001718 +In 11.70511 17.54936 14.62764 0.007244 0.001718 0.001013 +In 11.70511 14.62764 17.54936 0.007244 0.001013 0.001718 +In 0.0032 14.64089 5.85709 0.000414 0.00109 -0.004151 +In 14.64089 0.0032 5.85709 0.00109 0.000414 -0.004151 +In 0.0032 5.85709 14.64089 0.000414 -0.004151 0.00109 +In 14.64089 5.85709 0.0032 0.00109 -0.004151 0.000414 +In 17.56015 11.70759 2.92439 -2.5e-5 0.005788 -0.004299 +In 5.85709 0.0032 14.64089 -0.004151 0.000414 0.00109 +In 5.85709 14.64089 0.0032 -0.004151 0.00109 0.000414 +In 11.70759 17.56015 2.92439 0.005788 -2.5e-5 -0.004299 +In 17.56015 2.92439 11.70759 -2.5e-5 -0.004299 0.005788 +In 11.70759 2.92439 17.56015 0.005788 -0.004299 -2.5e-5 +In 0.00955 5.85902 2.93493 -0.00079 -0.003251 -0.00278 +In 2.92439 17.56015 11.70759 -0.004299 -2.5e-5 0.005788 +In 0.00955 2.93493 5.85902 -0.00079 -0.00278 -0.003251 +In 2.92439 11.70759 17.56015 -0.004299 0.005788 -2.5e-5 +In 5.85902 0.00955 2.93493 -0.003251 -0.00079 -0.00278 +In 2.93493 0.00955 5.85902 -0.00278 -0.00079 -0.003251 +In 5.85902 2.93493 0.00955 -0.003251 -0.00278 -0.00079 +In 2.93493 5.85902 0.00955 -0.00278 -0.003251 -0.00079 +In 17.55122 17.55122 8.78591 0.000877 0.000877 0.005175 +In 17.55122 8.78591 17.55122 0.000877 0.005175 0.000877 +In 8.78591 17.55122 17.55122 0.005175 0.000877 0.000877 +In 17.55991 17.55991 14.63423 -0.000318 -0.000318 0.005824 +In 17.55991 14.63423 17.55991 -0.000318 0.005824 -0.000318 +In 14.63423 17.55991 17.55991 0.005824 -0.000318 -0.000318 +In 0.00398 0.00398 2.9291 0.001916 0.001916 -0.005515 +In 0.00398 2.9291 0.00398 0.001916 -0.005515 0.001916 +In 2.9291 0.00398 0.00398 -0.005515 0.001916 0.001916 +P 8.36437 8.36437 8.36437 -0.104559 -0.104559 -0.104559 +P 9.96333 9.96333 9.96333 0.020936 0.020936 0.020936 +P 10.23513 7.40686 7.40686 -0.010906 -0.017057 -0.017057 +P 7.40686 10.23513 7.40686 -0.017057 -0.010906 -0.017057 +P 7.40686 7.40686 10.23513 -0.017057 -0.017057 -0.010906 +P 13.18816 10.26378 7.33116 0.011391 0.000269 -0.008879 +P 13.18816 7.33116 10.26378 0.011391 -0.008879 0.000269 +P 10.26378 13.18816 7.33116 0.000269 0.011391 -0.008879 +P 10.26378 7.33116 13.18816 0.000269 -0.008879 0.011391 +P 7.33116 13.18816 10.26378 -0.008879 0.011391 0.000269 +P 7.33116 10.26378 13.18816 -0.008879 0.000269 0.011391 +P 10.25144 10.25144 4.40241 -0.007805 -0.007805 0.019577 +P 10.25144 4.40241 10.25144 -0.007805 0.019577 -0.007805 +P 4.40241 10.25144 10.25144 0.019577 -0.007805 -0.007805 +P 7.33533 7.33533 4.4173 -0.001249 -0.001249 -0.014478 +P 7.33533 4.4173 7.33533 -0.001249 -0.014478 -0.001249 +P 4.4173 7.33533 7.33533 -0.014478 -0.001249 -0.001249 +P 13.0974 13.0974 10.21288 0.018895 0.018895 -0.001922 +P 13.0974 10.21288 13.0974 0.018895 -0.001922 0.018895 +P 10.21288 13.0974 13.0974 -0.001922 0.018895 0.018895 +P 13.16556 7.3146 4.39468 -0.014792 0.015824 0.023281 +P 13.16556 4.39468 7.3146 -0.014792 0.023281 0.015824 +P 7.3146 13.16556 4.39468 0.015824 -0.014792 0.023281 +P 4.39468 13.16556 7.3146 0.023281 -0.014792 0.015824 +P 7.3146 4.39468 13.16556 0.015824 0.023281 -0.014792 +P 4.39468 7.3146 13.16556 0.023281 0.015824 -0.014792 +P 10.24615 4.41178 4.41178 -0.007875 -0.000202 -0.000202 +P 4.41178 10.24615 4.41178 -0.000202 -0.007875 -0.000202 +P 4.41178 4.41178 10.24615 -0.000202 -0.000202 -0.007875 +P 16.09888 10.24722 10.24722 -0.001226 -0.00159 -0.00159 +P 10.24722 16.09888 10.24722 -0.00159 -0.001226 -0.00159 +P 10.24722 10.24722 16.09888 -0.00159 -0.00159 -0.001226 +P 16.10293 7.31698 7.31698 0.000784 0.000388 0.000388 +P 13.17612 13.17612 4.38925 -0.002105 -0.002105 0.003454 +P 13.17612 4.38925 13.17612 -0.002105 0.003454 -0.002105 +P 7.31698 16.10293 7.31698 0.000388 0.000784 0.000388 +P 7.31698 7.31698 16.10293 0.000388 0.000388 0.000784 +P 4.38925 13.17612 13.17612 0.003454 -0.002105 -0.002105 +P 10.24599 7.32249 1.46835 -0.005273 0.001322 0.001851 +P 7.32249 10.24599 1.46835 0.001322 -0.005273 0.001851 +P 10.24599 1.46835 7.32249 -0.005273 0.001851 0.001322 +P 7.32249 1.46835 10.24599 0.001322 0.001851 -0.005273 +P 1.46835 10.24599 7.32249 0.001851 -0.005273 0.001322 +P 1.46835 7.32249 10.24599 0.001851 0.001322 -0.005273 +P 4.40123 4.40123 4.40123 0.006729 0.006729 0.006729 +P 16.10349 13.17645 7.32226 0.000828 -0.004282 0.000665 +P 13.17645 16.10349 7.32226 -0.004282 0.000828 0.000665 +P 16.10349 7.32226 13.17645 0.000828 0.000665 -0.004282 +P 13.17645 7.32226 16.10349 -0.004282 0.000665 0.000828 +P 7.32226 16.10349 13.17645 0.000665 0.000828 -0.004282 +P 7.32226 13.17645 16.10349 0.000665 -0.004282 0.000828 +P 16.09982 10.24578 4.39338 -0.005715 -0.002636 0.007388 +P 16.09982 4.39338 10.24578 -0.005715 0.007388 -0.002636 +P 10.24578 16.09982 4.39338 -0.002636 -0.005715 0.007388 +P 10.24578 4.39338 16.09982 -0.002636 0.007388 -0.005715 +P 4.39338 16.09982 10.24578 0.007388 -0.005715 -0.002636 +P 4.39338 10.24578 16.09982 0.007388 -0.002636 -0.005715 +P 13.17217 10.2467 1.46613 -0.003738 -0.001687 0.000233 +P 10.2467 13.17217 1.46613 -0.001687 -0.003738 0.000233 +P 13.17217 1.46613 10.2467 -0.003738 0.000233 -0.001687 +P 10.2467 1.46613 13.17217 -0.001687 0.000233 -0.003738 +P 1.46613 13.17217 10.2467 0.000233 -0.003738 -0.001687 +P 1.46613 10.2467 13.17217 0.000233 -0.001687 -0.003738 +P 7.3217 4.40024 1.47522 -0.006183 0.008677 0.003009 +P 7.3217 1.47522 4.40024 -0.006183 0.003009 0.008677 +P 4.40024 7.3217 1.47522 0.008677 -0.006183 0.003009 +P 4.40024 1.47522 7.3217 0.008677 0.003009 -0.006183 +P 1.47522 7.3217 4.40024 0.003009 -0.006183 0.008677 +P 1.47522 4.40024 7.3217 0.003009 0.008677 -0.006183 +P 16.07834 13.15823 13.15823 -0.003031 -0.007311 -0.007311 +P 13.15823 16.07834 13.15823 -0.007311 -0.003031 -0.007311 +P 13.15823 13.15823 16.07834 -0.007311 -0.007311 -0.003031 +P 16.10108 4.39269 4.39269 0.004596 0.005628 0.005628 +P 4.39269 16.10108 4.39269 0.005628 0.004596 0.005628 +P 4.39269 4.39269 16.10108 0.005628 0.005628 0.004596 +P 13.17255 4.39001 1.46275 -0.00151 0.007308 -9.8e-5 +P 13.17255 1.46275 4.39001 -0.00151 -9.8e-5 0.007308 +P 4.39001 13.17255 1.46275 0.007308 -0.00151 -9.8e-5 +P 1.46275 13.17255 4.39001 -9.8e-5 -0.00151 0.007308 +P 4.39001 1.46275 13.17255 0.007308 -9.8e-5 -0.00151 +P 1.46275 4.39001 13.17255 -9.8e-5 0.007308 -0.00151 +P 16.07341 16.07341 10.23616 0.002111 0.002111 -0.008066 +P 16.07341 10.23616 16.07341 0.002111 -0.008066 0.002111 +P 10.23616 16.07341 16.07341 -0.008066 0.002111 0.002111 +P 16.10328 7.3193 1.46955 -0.004025 0.001719 0.004064 +P 16.10328 1.46955 7.3193 -0.004025 0.004064 0.001719 +P 7.3193 16.10328 1.46955 0.001719 -0.004025 0.004064 +P 1.46955 16.10328 7.3193 0.004064 -0.004025 0.001719 +P 7.3193 1.46955 16.10328 0.001719 0.004064 -0.004025 +P 1.46955 7.3193 16.10328 0.004064 0.001719 -0.004025 +P 10.24187 1.46425 1.46425 -0.008626 0.001891 0.001891 +P 1.46425 10.24187 1.46425 0.001891 -0.008626 0.001891 +P 1.46425 1.46425 10.24187 0.001891 0.001891 -0.008626 +P 16.09998 16.09998 4.38831 -0.002341 -0.002341 0.006305 +P 16.09998 4.38831 16.09998 -0.002341 0.006305 -0.002341 +P 16.09455 13.16754 1.45625 -0.004333 -0.00374 0.001553 +P 4.38831 16.09998 16.09998 0.006305 -0.002341 -0.002341 +P 13.16754 16.09455 1.45625 -0.00374 -0.004333 0.001553 +P 16.09455 1.45625 13.16754 -0.004333 0.001553 -0.00374 +P 13.16754 1.45625 16.09455 -0.00374 0.001553 -0.004333 +P 1.45625 16.09455 13.16754 0.001553 -0.004333 -0.00374 +P 1.45625 13.16754 16.09455 0.001553 -0.00374 -0.004333 +P 4.39306 1.46886 1.46886 0.002498 0.002124 0.002124 +P 1.46886 4.39306 1.46886 0.002124 0.002498 0.002124 +P 1.46886 1.46886 4.39306 0.002124 0.002124 0.002498 +P 16.09383 16.09383 16.09383 -0.003935 -0.003935 -0.003935 +P 16.09871 1.46365 1.46365 0.000619 -0.000591 -0.000591 +P 1.46365 16.09871 1.46365 -0.000591 0.000619 -0.000591 +P 1.46365 1.46365 16.09871 -0.000591 -0.000591 0.000619 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37505475 stress="-10.81731 -0.41099 -0.41099 -0.41099 -10.81731 -0.41099 -0.41099 -0.41099 -10.81731" pbc="T T T" +In 11.5848 11.5848 8.79049 0.010015 0.010015 0.02371 +In 11.5848 8.79049 11.5848 0.010015 0.02371 0.010015 +In 8.79049 11.5848 11.5848 0.02371 0.010015 0.010015 +In 11.74104 8.81089 5.87165 -0.00026 0.008689 -0.002557 +In 11.74104 5.87165 8.81089 -0.00026 -0.002557 0.008689 +In 8.81089 11.74104 5.87165 0.008689 -0.00026 -0.002557 +In 8.81089 5.87165 11.74104 0.008689 -0.002557 -0.00026 +In 5.87165 11.74104 8.81089 -0.002557 -0.00026 0.008689 +In 5.87165 8.81089 11.74104 -0.002557 0.008689 -0.00026 +In 8.80234 5.89774 5.89774 0.016712 0.016376 0.016376 +In 5.89774 8.80234 5.89774 0.016376 0.016712 0.016376 +In 5.89774 5.89774 8.80234 0.016376 0.016376 0.016712 +In 14.64355 8.78034 8.78034 -0.011 0.00367 0.00367 +In 8.78034 14.64355 8.78034 0.00367 -0.011 0.00367 +In 8.78034 8.78034 14.64355 0.00367 0.00367 -0.011 +In 8.78774 8.78774 2.93716 0.006123 0.006123 -0.01208 +In 8.78774 2.93716 8.78774 0.006123 -0.01208 0.006123 +In 2.93716 8.78774 8.78774 -0.01208 0.006123 0.006123 +In 14.59958 11.69545 11.69545 0.009133 0.003714 0.003714 +In 11.69545 14.59958 11.69545 0.003714 0.009133 0.003714 +In 11.69545 11.69545 14.59958 0.003714 0.003714 0.009133 +In 14.64336 11.72092 5.85513 -0.007961 -0.00799 0.004015 +In 11.72092 14.64336 5.85513 -0.00799 -0.007961 0.004015 +In 14.64336 5.85513 11.72092 -0.007961 0.004015 -0.00799 +In 11.72092 5.85513 14.64336 -0.00799 0.004015 -0.007961 +In 5.85513 14.64336 11.72092 0.004015 -0.007961 -0.00799 +In 5.85513 11.72092 14.64336 0.004015 -0.00799 -0.007961 +In 14.63675 5.85636 5.85636 0.002408 -0.003941 -0.003941 +In 11.71033 11.71033 2.93092 0.00652 0.00652 -0.006707 +In 11.71033 2.93092 11.71033 0.00652 -0.006707 0.00652 +In 5.85636 14.63675 5.85636 -0.003941 0.002408 -0.003941 +In 5.85636 5.85636 14.63675 -0.003941 -0.003941 0.002408 +In 2.93092 11.71033 11.71033 -0.006707 0.00652 0.00652 +In 11.70743 5.85296 2.92602 0.001242 -0.006943 -0.006195 +In 11.70743 2.92602 5.85296 0.001242 -0.006195 -0.006943 +In 5.85296 11.70743 2.92602 -0.006943 0.001242 -0.006195 +In 2.92602 11.70743 5.85296 -0.006195 0.001242 -0.006943 +In 5.85296 2.92602 11.70743 -0.006943 -0.006195 0.001242 +In 2.92602 5.85296 11.70743 -0.006195 -0.006943 0.001242 +In 5.87112 5.87112 2.94976 -0.012784 -0.012784 -0.018965 +In 5.87112 2.94976 5.87112 -0.012784 -0.018965 -0.012784 +In 2.94976 5.87112 5.87112 -0.018965 -0.012784 -0.012784 +In 14.59151 14.59151 8.78572 0.002873 0.002873 0.007261 +In 14.59151 8.78572 14.59151 0.002873 0.007261 0.002873 +In 8.78572 14.59151 14.59151 0.007261 0.002873 0.002873 +In 14.63392 8.78325 2.93044 0.000516 0.000715 0.0015 +In 14.63392 2.93044 8.78325 0.000516 0.0015 0.000715 +In 8.78325 14.63392 2.93044 0.000715 0.000516 0.0015 +In 8.78325 2.93044 14.63392 0.000715 0.0015 0.000516 +In 2.93044 14.63392 8.78325 0.0015 0.000516 0.000715 +In 2.93044 8.78325 14.63392 0.0015 0.000715 0.000516 +In 8.78589 2.93858 2.93858 0.012397 -8.5e-5 -8.5e-5 +In 2.93858 8.78589 2.93858 -8.5e-5 0.012397 -8.5e-5 +In 2.93858 2.93858 8.78589 -8.5e-5 -8.5e-5 0.012397 +In 0.00216 11.70763 8.78453 -0.001525 0.003481 0.002403 +In 0.00216 8.78453 11.70763 -0.001525 0.002403 0.003481 +In 11.70763 0.00216 8.78453 0.003481 -0.001525 0.002403 +In 8.78453 0.00216 11.70763 0.002403 -0.001525 0.003481 +In 11.70763 8.78453 0.00216 0.003481 0.002403 -0.001525 +In 8.78453 11.70763 0.00216 0.002403 0.003481 -0.001525 +In 0.00465 8.78372 5.85743 0.001532 0.004399 -0.003193 +In 0.00465 5.85743 8.78372 0.001532 -0.003193 0.004399 +In 8.78372 0.00465 5.85743 0.004399 0.001532 -0.003193 +In 5.85743 0.00465 8.78372 -0.003193 0.001532 0.004399 +In 8.78372 5.85743 0.00465 0.004399 -0.003193 0.001532 +In 5.85743 8.78372 0.00465 -0.003193 0.004399 0.001532 +In 14.62802 14.62802 14.62802 0.005413 0.005413 0.005413 +In 14.63628 14.63628 2.9213 0.002755 0.002755 -0.005675 +In 14.63628 2.9213 14.63628 0.002755 -0.005675 0.002755 +In 2.9213 14.63628 14.63628 -0.005675 0.002755 0.002755 +In 14.63719 2.92864 2.92864 0.00117 -0.004479 -0.004479 +In 2.92864 14.63719 2.92864 -0.004479 0.00117 -0.004479 +In 2.92864 2.92864 14.63719 -0.004479 -0.004479 0.00117 +In 2.93628 2.93628 2.93628 -0.004142 -0.004142 -0.004142 +In 17.54931 14.62763 11.70509 0.001746 0.001 0.007394 +In 17.54931 11.70509 14.62763 0.001746 0.007394 0.001 +In 14.62763 17.54931 11.70509 0.001 0.001746 0.007394 +In 14.62763 11.70509 17.54931 0.001 0.007394 0.001746 +In 11.70509 17.54931 14.62763 0.007394 0.001746 0.001 +In 11.70509 14.62763 17.54931 0.007394 0.001 0.001746 +In 0.0032 14.64085 5.8571 0.000335 0.00107 -0.004173 +In 14.64085 0.0032 5.8571 0.00107 0.000335 -0.004173 +In 0.0032 5.8571 14.64085 0.000335 -0.004173 0.00107 +In 14.64085 5.8571 0.0032 0.00107 -0.004173 0.000335 +In 17.56016 11.70762 2.92437 -7.1e-5 0.005707 -0.004238 +In 5.8571 0.0032 14.64085 -0.004173 0.000335 0.00107 +In 5.8571 14.64085 0.0032 -0.004173 0.00107 0.000335 +In 11.70762 17.56016 2.92437 0.005707 -7.1e-5 -0.004238 +In 17.56016 2.92437 11.70762 -7.1e-5 -0.004238 0.005707 +In 11.70762 2.92437 17.56016 0.005707 -0.004238 -7.1e-5 +In 0.00952 5.85904 2.93491 -0.000692 -0.003123 -0.002686 +In 2.92437 17.56016 11.70762 -0.004238 -7.1e-5 0.005707 +In 0.00952 2.93491 5.85904 -0.000692 -0.002686 -0.003123 +In 2.92437 11.70762 17.56016 -0.004238 0.005707 -7.1e-5 +In 5.85904 0.00952 2.93491 -0.003123 -0.000692 -0.002686 +In 2.93491 0.00952 5.85904 -0.002686 -0.000692 -0.003123 +In 5.85904 2.93491 0.00952 -0.003123 -0.002686 -0.000692 +In 2.93491 5.85904 0.00952 -0.002686 -0.003123 -0.000692 +In 17.55127 17.55127 8.78593 0.000843 0.000843 0.005457 +In 17.55127 8.78593 17.55127 0.000843 0.005457 0.000843 +In 8.78593 17.55127 17.55127 0.005457 0.000843 0.000843 +In 17.55989 17.55989 14.63422 -0.000309 -0.000309 0.005912 +In 17.55989 14.63422 17.55989 -0.000309 0.005912 -0.000309 +In 14.63422 17.55989 17.55989 0.005912 -0.000309 -0.000309 +In 0.00399 0.00399 2.9291 0.001936 0.001936 -0.005407 +In 0.00399 2.9291 0.00399 0.001936 -0.005407 0.001936 +In 2.9291 0.00399 0.00399 -0.005407 0.001936 0.001936 +P 8.36359 8.36359 8.36359 -0.112599 -0.112599 -0.112599 +P 9.9643 9.9643 9.9643 0.021887 0.021887 0.021887 +P 10.23403 7.40725 7.40725 -0.011884 -0.018097 -0.018097 +P 7.40725 10.23403 7.40725 -0.018097 -0.011884 -0.018097 +P 7.40725 7.40725 10.23403 -0.018097 -0.018097 -0.011884 +P 13.18804 10.26381 7.33122 0.011744 0.00017 -0.009008 +P 13.18804 7.33122 10.26381 0.011744 -0.009008 0.00017 +P 10.26381 13.18804 7.33122 0.00017 0.011744 -0.009008 +P 10.26381 7.33122 13.18804 0.00017 -0.009008 0.011744 +P 7.33122 13.18804 10.26381 -0.009008 0.011744 0.00017 +P 7.33122 10.26381 13.18804 -0.009008 0.00017 0.011744 +P 10.25143 10.25143 4.40233 -0.007815 -0.007815 0.020218 +P 10.25143 4.40233 10.25143 -0.007815 0.020218 -0.007815 +P 4.40233 10.25143 10.25143 0.020218 -0.007815 -0.007815 +P 7.33526 7.33526 4.41709 -0.00117 -0.00117 -0.014573 +P 7.33526 4.41709 7.33526 -0.00117 -0.014573 -0.00117 +P 4.41709 7.33526 7.33526 -0.014573 -0.00117 -0.00117 +P 13.09753 13.09753 10.21285 0.020017 0.020017 -0.001823 +P 13.09753 10.21285 13.09753 0.020017 -0.001823 0.020017 +P 10.21285 13.09753 13.09753 -0.001823 0.020017 0.020017 +P 13.16543 7.31458 4.39484 -0.015413 0.016253 0.024004 +P 13.16543 4.39484 7.31458 -0.015413 0.024004 0.016253 +P 7.31458 13.16543 4.39484 0.016253 -0.015413 0.024004 +P 4.39484 13.16543 7.31458 0.024004 -0.015413 0.016253 +P 7.31458 4.39484 13.16543 0.016253 0.024004 -0.015413 +P 4.39484 7.31458 13.16543 0.024004 0.016253 -0.015413 +P 10.24618 4.41182 4.41182 -0.008081 -0.000294 -0.000294 +P 4.41182 10.24618 4.41182 -0.000294 -0.008081 -0.000294 +P 4.41182 4.41182 10.24618 -0.000294 -0.000294 -0.008081 +P 16.09888 10.24723 10.24723 -0.001279 -0.00168 -0.00168 +P 10.24723 16.09888 10.24723 -0.00168 -0.001279 -0.00168 +P 10.24723 10.24723 16.09888 -0.00168 -0.00168 -0.001279 +P 16.10298 7.31699 7.31699 0.000639 0.00049 0.00049 +P 13.17615 13.17615 4.38924 -0.002102 -0.002102 0.003664 +P 13.17615 4.38924 13.17615 -0.002102 0.003664 -0.002102 +P 7.31699 16.10298 7.31699 0.00049 0.000639 0.00049 +P 7.31699 7.31699 16.10298 0.00049 0.00049 0.000639 +P 4.38924 13.17615 13.17615 0.003664 -0.002102 -0.002102 +P 10.24601 7.32249 1.46837 -0.005161 0.001437 0.001718 +P 7.32249 10.24601 1.46837 0.001437 -0.005161 0.001718 +P 10.24601 1.46837 7.32249 -0.005161 0.001718 0.001437 +P 7.32249 1.46837 10.24601 0.001437 0.001718 -0.005161 +P 1.46837 10.24601 7.32249 0.001718 -0.005161 0.001437 +P 1.46837 7.32249 10.24601 0.001718 0.001437 -0.005161 +P 4.40123 4.40123 4.40123 0.006559 0.006559 0.006559 +P 16.10346 13.17645 7.32227 0.000832 -0.004342 0.000537 +P 13.17645 16.10346 7.32227 -0.004342 0.000832 0.000537 +P 16.10346 7.32227 13.17645 0.000832 0.000537 -0.004342 +P 13.17645 7.32227 16.10346 -0.004342 0.000537 0.000832 +P 7.32227 16.10346 13.17645 0.000537 0.000832 -0.004342 +P 7.32227 13.17645 16.10346 0.000537 -0.004342 0.000832 +P 16.09986 10.24579 4.39339 -0.005975 -0.00249 0.007456 +P 16.09986 4.39339 10.24579 -0.005975 0.007456 -0.00249 +P 10.24579 16.09986 4.39339 -0.00249 -0.005975 0.007456 +P 10.24579 4.39339 16.09986 -0.00249 0.007456 -0.005975 +P 4.39339 16.09986 10.24579 0.007456 -0.005975 -0.00249 +P 4.39339 10.24579 16.09986 0.007456 -0.00249 -0.005975 +P 13.17218 10.2467 1.46613 -0.003727 -0.001677 0.000235 +P 10.2467 13.17218 1.46613 -0.001677 -0.003727 0.000235 +P 13.17218 1.46613 10.2467 -0.003727 0.000235 -0.001677 +P 10.2467 1.46613 13.17218 -0.001677 0.000235 -0.003727 +P 1.46613 13.17218 10.2467 0.000235 -0.003727 -0.001677 +P 1.46613 10.2467 13.17218 0.000235 -0.001677 -0.003727 +P 7.32173 4.40024 1.4752 -0.006327 0.008477 0.002957 +P 7.32173 1.4752 4.40024 -0.006327 0.002957 0.008477 +P 4.40024 7.32173 1.4752 0.008477 -0.006327 0.002957 +P 4.40024 1.4752 7.32173 0.008477 0.002957 -0.006327 +P 1.4752 7.32173 4.40024 0.002957 -0.006327 0.008477 +P 1.4752 4.40024 7.32173 0.002957 0.008477 -0.006327 +P 16.07829 13.15816 13.15816 -0.002892 -0.007223 -0.007223 +P 13.15816 16.07829 13.15816 -0.007223 -0.002892 -0.007223 +P 13.15816 13.15816 16.07829 -0.007223 -0.007223 -0.002892 +P 16.10109 4.39271 4.39271 0.004573 0.005552 0.005552 +P 4.39271 16.10109 4.39271 0.005552 0.004573 0.005552 +P 4.39271 4.39271 16.10109 0.005552 0.005552 0.004573 +P 13.17254 4.39001 1.46278 -0.001264 0.007403 -0.000245 +P 13.17254 1.46278 4.39001 -0.001264 -0.000245 0.007403 +P 4.39001 13.17254 1.46278 0.007403 -0.001264 -0.000245 +P 1.46278 13.17254 4.39001 -0.000245 -0.001264 0.007403 +P 4.39001 1.46278 13.17254 0.007403 -0.000245 -0.001264 +P 1.46278 4.39001 13.17254 -0.000245 0.007403 -0.001264 +P 16.07345 16.07345 10.23614 0.002317 0.002317 -0.008192 +P 16.07345 10.23614 16.07345 0.002317 -0.008192 0.002317 +P 10.23614 16.07345 16.07345 -0.008192 0.002317 0.002317 +P 16.10322 7.31933 1.46956 -0.004106 0.001616 0.004249 +P 16.10322 1.46956 7.31933 -0.004106 0.004249 0.001616 +P 7.31933 16.10322 1.46956 0.001616 -0.004106 0.004249 +P 1.46956 16.10322 7.31933 0.004249 -0.004106 0.001616 +P 7.31933 1.46956 16.10322 0.001616 0.004249 -0.004106 +P 1.46956 7.31933 16.10322 0.004249 0.001616 -0.004106 +P 10.2419 1.4643 1.4643 -0.00886 0.001802 0.001802 +P 1.4643 10.2419 1.4643 0.001802 -0.00886 0.001802 +P 1.4643 1.4643 10.2419 0.001802 0.001802 -0.00886 +P 16.10001 16.10001 4.38834 -0.002394 -0.002394 0.006232 +P 16.10001 4.38834 16.10001 -0.002394 0.006232 -0.002394 +P 16.09454 13.16753 1.45624 -0.004363 -0.003616 0.001491 +P 4.38834 16.10001 16.10001 0.006232 -0.002394 -0.002394 +P 13.16753 16.09454 1.45624 -0.003616 -0.004363 0.001491 +P 16.09454 1.45624 13.16753 -0.004363 0.001491 -0.003616 +P 13.16753 1.45624 16.09454 -0.003616 0.001491 -0.004363 +P 1.45624 16.09454 13.16753 0.001491 -0.004363 -0.003616 +P 1.45624 13.16753 16.09454 0.001491 -0.003616 -0.004363 +P 4.39311 1.46886 1.46886 0.002246 0.00205 0.00205 +P 1.46886 4.39311 1.46886 0.00205 0.002246 0.00205 +P 1.46886 1.46886 4.39311 0.00205 0.00205 0.002246 +P 16.09378 16.09378 16.09378 -0.003915 -0.003915 -0.003915 +P 16.0987 1.46367 1.46367 0.00066 -0.000772 -0.000772 +P 1.46367 16.0987 1.46367 -0.000772 0.00066 -0.000772 +P 1.46367 1.46367 16.0987 -0.000772 -0.000772 0.00066 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37638034 stress="-10.81857 -0.37966 -0.37966 -0.37966 -10.81857 -0.37966 -0.37966 -0.37966 -10.81857" pbc="T T T" +In 11.5855 11.5855 8.79137 0.008983 0.008983 0.028936 +In 11.5855 8.79137 11.5855 0.008983 0.028936 0.008983 +In 8.79137 11.5855 11.5855 0.028936 0.008983 0.008983 +In 11.74003 8.81077 5.87258 0.002287 0.013543 -0.00503 +In 11.74003 5.87258 8.81077 0.002287 -0.00503 0.013543 +In 8.81077 11.74003 5.87258 0.013543 0.002287 -0.00503 +In 8.81077 5.87258 11.74003 0.013543 -0.00503 0.002287 +In 5.87258 11.74003 8.81077 -0.00503 0.002287 0.013543 +In 5.87258 8.81077 11.74003 -0.00503 0.013543 0.002287 +In 8.80088 5.89728 5.89728 0.020845 0.019063 0.019063 +In 5.89728 8.80088 5.89728 0.019063 0.020845 0.019063 +In 5.89728 5.89728 8.80088 0.019063 0.019063 0.020845 +In 14.64351 8.78036 8.78036 -0.011995 0.003723 0.003723 +In 8.78036 14.64351 8.78036 0.003723 -0.011995 0.003723 +In 8.78036 8.78036 14.64351 0.003723 0.003723 -0.011995 +In 8.78769 8.78769 2.93707 0.006751 0.006751 -0.013 +In 8.78769 2.93707 8.78769 0.006751 -0.013 0.006751 +In 2.93707 8.78769 8.78769 -0.013 0.006751 0.006751 +In 14.59911 11.6953 11.6953 0.011073 0.004131 0.004131 +In 11.6953 14.59911 11.6953 0.004131 0.011073 0.004131 +In 11.6953 11.6953 14.59911 0.004131 0.004131 0.011073 +In 14.64319 11.72077 5.85522 -0.007916 -0.008325 0.003785 +In 11.72077 14.64319 5.85522 -0.008325 -0.007916 0.003785 +In 14.64319 5.85522 11.72077 -0.007916 0.003785 -0.008325 +In 11.72077 5.85522 14.64319 -0.008325 0.003785 -0.007916 +In 5.85522 14.64319 11.72077 0.003785 -0.007916 -0.008325 +In 5.85522 11.72077 14.64319 0.003785 -0.008325 -0.007916 +In 14.63695 5.85644 5.85644 0.002021 -0.004008 -0.004008 +In 11.71055 11.71055 2.9308 0.005818 0.005818 -0.005945 +In 11.71055 2.9308 11.71055 0.005818 -0.005945 0.005818 +In 5.85644 14.63695 5.85644 -0.004008 0.002021 -0.004008 +In 5.85644 5.85644 14.63695 -0.004008 -0.004008 0.002021 +In 2.9308 11.71055 11.71055 -0.005945 0.005818 0.005818 +In 11.70748 5.85299 2.92602 0.000538 -0.007385 -0.005775 +In 11.70748 2.92602 5.85299 0.000538 -0.005775 -0.007385 +In 5.85299 11.70748 2.92602 -0.007385 0.000538 -0.005775 +In 2.92602 11.70748 5.85299 -0.005775 0.000538 -0.007385 +In 5.85299 2.92602 11.70748 -0.007385 -0.005775 0.000538 +In 2.92602 5.85299 11.70748 -0.005775 -0.007385 0.000538 +In 5.87105 5.87105 2.94957 -0.014162 -0.014162 -0.020414 +In 5.87105 2.94957 5.87105 -0.014162 -0.020414 -0.014162 +In 2.94957 5.87105 5.87105 -0.020414 -0.014162 -0.014162 +In 14.5916 14.5916 8.78589 0.003616 0.003616 0.007556 +In 14.5916 8.78589 14.5916 0.003616 0.007556 0.003616 +In 8.78589 14.5916 14.5916 0.007556 0.003616 0.003616 +In 14.63378 8.78338 2.93067 0.000308 0.000865 0.002213 +In 14.63378 2.93067 8.78338 0.000308 0.002213 0.000865 +In 8.78338 14.63378 2.93067 0.000865 0.000308 0.002213 +In 8.78338 2.93067 14.63378 0.000865 0.002213 0.000308 +In 2.93067 14.63378 8.78338 0.002213 0.000308 0.000865 +In 2.93067 8.78338 14.63378 0.002213 0.000865 0.000308 +In 8.78586 2.93864 2.93864 0.013291 0.000154 0.000154 +In 2.93864 8.78586 2.93864 0.000154 0.013291 0.000154 +In 2.93864 2.93864 8.78586 0.000154 0.000154 0.013291 +In 0.00209 11.70771 8.78456 -0.001566 0.002921 0.002217 +In 0.00209 8.78456 11.70771 -0.001566 0.002217 0.002921 +In 11.70771 0.00209 8.78456 0.002921 -0.001566 0.002217 +In 8.78456 0.00209 11.70771 0.002217 -0.001566 0.002921 +In 11.70771 8.78456 0.00209 0.002921 0.002217 -0.001566 +In 8.78456 11.70771 0.00209 0.002217 0.002921 -0.001566 +In 0.00472 8.78379 5.8575 0.001485 0.004409 -0.003374 +In 0.00472 5.8575 8.78379 0.001485 -0.003374 0.004409 +In 8.78379 0.00472 5.8575 0.004409 0.001485 -0.003374 +In 5.8575 0.00472 8.78379 -0.003374 0.001485 0.004409 +In 8.78379 5.8575 0.00472 0.004409 -0.003374 0.001485 +In 5.8575 8.78379 0.00472 -0.003374 0.004409 0.001485 +In 14.62776 14.62776 14.62776 0.006044 0.006044 0.006044 +In 14.63639 14.63639 2.92127 0.002664 0.002664 -0.005482 +In 14.63639 2.92127 14.63639 0.002664 -0.005482 0.002664 +In 2.92127 14.63639 14.63639 -0.005482 0.002664 0.002664 +In 14.63724 2.92868 2.92868 0.000971 -0.004442 -0.004442 +In 2.92868 14.63724 2.92868 -0.004442 0.000971 -0.004442 +In 2.92868 2.92868 14.63724 -0.004442 -0.004442 0.000971 +In 2.93619 2.93619 2.93619 -0.003315 -0.003315 -0.003315 +In 17.54918 14.6276 11.70505 0.001877 0.000994 0.007869 +In 17.54918 11.70505 14.6276 0.001877 0.007869 0.000994 +In 14.6276 17.54918 11.70505 0.000994 0.001877 0.007869 +In 14.6276 11.70505 17.54918 0.000994 0.007869 0.001877 +In 11.70505 17.54918 14.6276 0.007869 0.001877 0.000994 +In 11.70505 14.6276 17.54918 0.007869 0.000994 0.001877 +In 0.00319 14.64073 5.85714 0.000136 0.001071 -0.004301 +In 14.64073 0.00319 5.85714 0.001071 0.000136 -0.004301 +In 0.00319 5.85714 14.64073 0.000136 -0.004301 0.001071 +In 14.64073 5.85714 0.00319 0.001071 -0.004301 0.000136 +In 17.5602 11.7077 2.92431 -0.000401 0.005201 -0.003849 +In 5.85714 0.00319 14.64073 -0.004301 0.000136 0.001071 +In 5.85714 14.64073 0.00319 -0.004301 0.001071 0.000136 +In 11.7077 17.5602 2.92431 0.005201 -0.000401 -0.003849 +In 17.5602 2.92431 11.7077 -0.000401 -0.003849 0.005201 +In 11.7077 2.92431 17.5602 0.005201 -0.003849 -0.000401 +In 0.00942 5.85913 2.93487 -0.000349 -0.002792 -0.002366 +In 2.92431 17.5602 11.7077 -0.003849 -0.000401 0.005201 +In 0.00942 2.93487 5.85913 -0.000349 -0.002366 -0.002792 +In 2.92431 11.7077 17.5602 -0.003849 0.005201 -0.000401 +In 5.85913 0.00942 2.93487 -0.002792 -0.000349 -0.002366 +In 2.93487 0.00942 5.85913 -0.002366 -0.000349 -0.002792 +In 5.85913 2.93487 0.00942 -0.002792 -0.002366 -0.000349 +In 2.93487 5.85913 0.00942 -0.002366 -0.002792 -0.000349 +In 17.55141 17.55141 8.78599 0.000695 0.000695 0.006268 +In 17.55141 8.78599 17.55141 0.000695 0.006268 0.000695 +In 8.78599 17.55141 17.55141 0.006268 0.000695 0.000695 +In 17.55983 17.55983 14.63419 -0.000215 -0.000215 0.006231 +In 17.55983 14.63419 17.55983 -0.000215 0.006231 -0.000215 +In 14.63419 17.55983 17.55983 0.006231 -0.000215 -0.000215 +In 0.00401 0.00401 2.92909 0.002019 0.002019 -0.005105 +In 0.00401 2.92909 0.00401 0.002019 -0.005105 0.002019 +In 2.92909 0.00401 0.00401 -0.005105 0.002019 0.002019 +P 8.36125 8.36125 8.36125 -0.136379 -0.136379 -0.136379 +P 9.96719 9.96719 9.96719 0.024821 0.024821 0.024821 +P 10.23072 7.4084 7.4084 -0.015268 -0.021349 -0.021349 +P 7.4084 10.23072 7.4084 -0.021349 -0.015268 -0.021349 +P 7.4084 7.4084 10.23072 -0.021349 -0.021349 -0.015268 +P 13.1877 10.2639 7.3314 0.01277 -0.000166 -0.009399 +P 13.1877 7.3314 10.2639 0.01277 -0.009399 -0.000166 +P 10.2639 13.1877 7.3314 -0.000166 0.01277 -0.009399 +P 10.2639 7.3314 13.1877 -0.000166 -0.009399 0.01277 +P 7.3314 13.1877 10.2639 -0.009399 0.01277 -0.000166 +P 7.3314 10.2639 13.1877 -0.009399 -0.000166 0.01277 +P 10.2514 10.2514 4.40208 -0.007862 -0.007862 0.022174 +P 10.2514 4.40208 10.2514 -0.007862 0.022174 -0.007862 +P 4.40208 10.2514 10.2514 0.022174 -0.007862 -0.007862 +P 7.33508 7.33508 4.41649 -0.000925 -0.000925 -0.014914 +P 7.33508 4.41649 7.33508 -0.000925 -0.014914 -0.000925 +P 4.41649 7.33508 7.33508 -0.014914 -0.000925 -0.000925 +P 13.09793 13.09793 10.21273 0.023457 0.023457 -0.001528 +P 13.09793 10.21273 13.09793 0.023457 -0.001528 0.023457 +P 10.21273 13.09793 13.09793 -0.001528 0.023457 0.023457 +P 13.16506 7.31453 4.39534 -0.017349 0.017546 0.026288 +P 13.16506 4.39534 7.31453 -0.017349 0.026288 0.017546 +P 7.31453 13.16506 4.39534 0.017546 -0.017349 0.026288 +P 4.39534 13.16506 7.31453 0.026288 -0.017349 0.017546 +P 7.31453 4.39534 13.16506 0.017546 0.026288 -0.017349 +P 4.39534 7.31453 13.16506 0.026288 0.017546 -0.017349 +P 10.24624 4.41194 4.41194 -0.008716 -0.000589 -0.000589 +P 4.41194 10.24624 4.41194 -0.000589 -0.008716 -0.000589 +P 4.41194 4.41194 10.24624 -0.000589 -0.000589 -0.008716 +P 16.09886 10.24727 10.24727 -0.001446 -0.001959 -0.001959 +P 10.24727 16.09886 10.24727 -0.001959 -0.001446 -0.001959 +P 10.24727 10.24727 16.09886 -0.001959 -0.001959 -0.001446 +P 16.10312 7.31704 7.31704 0.000197 0.000796 0.000796 +P 13.17625 13.17625 4.38919 -0.002103 -0.002103 0.004291 +P 13.17625 4.38919 13.17625 -0.002103 0.004291 -0.002103 +P 7.31704 16.10312 7.31704 0.000796 0.000197 0.000796 +P 7.31704 7.31704 16.10312 0.000796 0.000796 0.000197 +P 4.38919 13.17625 13.17625 0.004291 -0.002103 -0.002103 +P 10.24607 7.3225 1.46841 -0.00484 0.001789 0.001329 +P 7.3225 10.24607 1.46841 0.001789 -0.00484 0.001329 +P 10.24607 1.46841 7.3225 -0.00484 0.001329 0.001789 +P 7.3225 1.46841 10.24607 0.001789 0.001329 -0.00484 +P 1.46841 10.24607 7.3225 0.001329 -0.00484 0.001789 +P 1.46841 7.3225 10.24607 0.001329 0.001789 -0.00484 +P 4.40124 4.40124 4.40124 0.006064 0.006064 0.006064 +P 16.10336 13.17645 7.3223 0.000829 -0.004552 0.000154 +P 13.17645 16.10336 7.3223 -0.004552 0.000829 0.000154 +P 16.10336 7.3223 13.17645 0.000829 0.000154 -0.004552 +P 13.17645 7.3223 16.10336 -0.004552 0.000154 0.000829 +P 7.3223 16.10336 13.17645 0.000154 0.000829 -0.004552 +P 7.3223 13.17645 16.10336 0.000154 -0.004552 0.000829 +P 16.1 10.24582 4.39343 -0.006761 -0.002069 0.007675 +P 16.1 4.39343 10.24582 -0.006761 0.007675 -0.002069 +P 10.24582 16.1 4.39343 -0.002069 -0.006761 0.007675 +P 10.24582 4.39343 16.1 -0.002069 0.007675 -0.006761 +P 4.39343 16.1 10.24582 0.007675 -0.006761 -0.002069 +P 4.39343 10.24582 16.1 0.007675 -0.002069 -0.006761 +P 13.17219 10.24668 1.46613 -0.00372 -0.001661 0.000254 +P 10.24668 13.17219 1.46613 -0.001661 -0.00372 0.000254 +P 13.17219 1.46613 10.24668 -0.00372 0.000254 -0.001661 +P 10.24668 1.46613 13.17219 -0.001661 0.000254 -0.00372 +P 1.46613 13.17219 10.24668 0.000254 -0.00372 -0.001661 +P 1.46613 10.24668 13.17219 0.000254 -0.001661 -0.00372 +P 7.32179 4.40026 1.47515 -0.006788 0.007897 0.002801 +P 7.32179 1.47515 4.40026 -0.006788 0.002801 0.007897 +P 4.40026 7.32179 1.47515 0.007897 -0.006788 0.002801 +P 4.40026 1.47515 7.32179 0.007897 0.002801 -0.006788 +P 1.47515 7.32179 4.40026 0.002801 -0.006788 0.007897 +P 1.47515 4.40026 7.32179 0.002801 0.007897 -0.006788 +P 16.07816 13.15795 13.15795 -0.002466 -0.006967 -0.006967 +P 13.15795 16.07816 13.15795 -0.006967 -0.002466 -0.006967 +P 13.15795 13.15795 16.07816 -0.006967 -0.006967 -0.002466 +P 16.10111 4.39276 4.39276 0.004529 0.005342 0.005342 +P 4.39276 16.10111 4.39276 0.005342 0.004529 0.005342 +P 4.39276 4.39276 16.10111 0.005342 0.005342 0.004529 +P 13.1725 4.39 1.46288 -0.000536 0.007715 -0.000674 +P 13.1725 1.46288 4.39 -0.000536 -0.000674 0.007715 +P 4.39 13.1725 1.46288 0.007715 -0.000536 -0.000674 +P 1.46288 13.1725 4.39 -0.000674 -0.000536 0.007715 +P 4.39 1.46288 13.1725 0.007715 -0.000674 -0.000536 +P 1.46288 4.39 13.1725 -0.000674 0.007715 -0.000536 +P 16.07359 16.07359 10.23609 0.002934 0.002934 -0.008608 +P 16.07359 10.23609 16.07359 0.002934 -0.008608 0.002934 +P 10.23609 16.07359 16.07359 -0.008608 0.002934 0.002934 +P 16.10305 7.31943 1.46961 -0.004365 0.001298 0.004818 +P 16.10305 1.46961 7.31943 -0.004365 0.004818 0.001298 +P 7.31943 16.10305 1.46961 0.001298 -0.004365 0.004818 +P 1.46961 16.10305 7.31943 0.004818 -0.004365 0.001298 +P 7.31943 1.46961 16.10305 0.001298 0.004818 -0.004365 +P 1.46961 7.31943 16.10305 0.004818 0.001298 -0.004365 +P 10.24197 1.46444 1.46444 -0.009598 0.001547 0.001547 +P 1.46444 10.24197 1.46444 0.001547 -0.009598 0.001547 +P 1.46444 1.46444 10.24197 0.001547 0.001547 -0.009598 +P 16.10008 16.10008 4.38843 -0.002552 -0.002552 0.006043 +P 16.10008 4.38843 16.10008 -0.002552 0.006043 -0.002552 +P 16.09452 13.16748 1.45622 -0.004494 -0.003273 0.001305 +P 4.38843 16.10008 16.10008 0.006043 -0.002552 -0.002552 +P 13.16748 16.09452 1.45622 -0.003273 -0.004494 0.001305 +P 16.09452 1.45622 13.16748 -0.004494 0.001305 -0.003273 +P 13.16748 1.45622 16.09452 -0.003273 0.001305 -0.004494 +P 1.45622 16.09452 13.16748 0.001305 -0.004494 -0.003273 +P 1.45622 13.16748 16.09452 0.001305 -0.003273 -0.004494 +P 4.39327 1.46887 1.46887 0.001497 0.001843 0.001843 +P 1.46887 4.39327 1.46887 0.001843 0.001497 0.001843 +P 1.46887 1.46887 4.39327 0.001843 0.001843 0.001497 +P 16.09363 16.09363 16.09363 -0.003846 -0.003846 -0.003846 +P 16.09867 1.46371 1.46371 0.000774 -0.001316 -0.001316 +P 1.46371 16.09867 1.46371 -0.001316 0.000774 -0.001316 +P 1.46371 1.46371 16.09867 -0.001316 -0.001316 0.000774 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37951979 stress="-10.82083 -0.31749 -0.31749 -0.31749 -10.82083 -0.31749 -0.31749 -0.31749 -10.82083" pbc="T T T" +In 11.58689 11.58689 8.79315 0.007031 0.007031 0.039562 +In 11.58689 8.79315 11.58689 0.007031 0.039562 0.007031 +In 8.79315 11.58689 11.58689 0.039562 0.007031 0.007031 +In 11.73801 8.81052 5.87443 0.006847 0.023366 -0.009854 +In 11.73801 5.87443 8.81052 0.006847 -0.009854 0.023366 +In 8.81052 11.73801 5.87443 0.023366 0.006847 -0.009854 +In 8.81052 5.87443 11.73801 0.023366 -0.009854 0.006847 +In 5.87443 11.73801 8.81052 -0.009854 0.006847 0.023366 +In 5.87443 8.81052 11.73801 -0.009854 0.023366 0.006847 +In 8.79796 5.89635 5.89635 0.029411 0.024155 0.024155 +In 5.89635 8.79796 5.89635 0.024155 0.029411 0.024155 +In 5.89635 5.89635 8.79796 0.024155 0.024155 0.029411 +In 14.64342 8.78039 8.78039 -0.013948 0.003888 0.003888 +In 8.78039 14.64342 8.78039 0.003888 -0.013948 0.003888 +In 8.78039 8.78039 14.64342 0.003888 0.003888 -0.013948 +In 8.78759 8.78759 2.93688 0.008029 0.008029 -0.014811 +In 8.78759 2.93688 8.78759 0.008029 -0.014811 0.008029 +In 2.93688 8.78759 8.78759 -0.014811 0.008029 0.008029 +In 14.59818 11.695 11.695 0.014791 0.004919 0.004919 +In 11.695 14.59818 11.695 0.004919 0.014791 0.004919 +In 11.695 11.695 14.59818 0.004919 0.004919 0.014791 +In 14.64285 11.72047 5.85541 -0.007819 -0.009001 0.003325 +In 11.72047 14.64285 5.85541 -0.009001 -0.007819 0.003325 +In 14.64285 5.85541 11.72047 -0.007819 0.003325 -0.009001 +In 11.72047 5.85541 14.64285 -0.009001 0.003325 -0.007819 +In 5.85541 14.64285 11.72047 0.003325 -0.007819 -0.009001 +In 5.85541 11.72047 14.64285 0.003325 -0.009001 -0.007819 +In 14.63735 5.8566 5.8566 0.001407 -0.004082 -0.004082 +In 11.71099 11.71099 2.93056 0.004436 0.004436 -0.004457 +In 11.71099 2.93056 11.71099 0.004436 -0.004457 0.004436 +In 5.8566 14.63735 5.8566 -0.004082 0.001407 -0.004082 +In 5.8566 5.8566 14.63735 -0.004082 -0.004082 0.001407 +In 2.93056 11.71099 11.71099 -0.004457 0.004436 0.004436 +In 11.70758 5.85306 2.926 -0.000907 -0.008308 -0.004924 +In 11.70758 2.926 5.85306 -0.000907 -0.004924 -0.008308 +In 5.85306 11.70758 2.926 -0.008308 -0.000907 -0.004924 +In 2.926 11.70758 5.85306 -0.004924 -0.000907 -0.008308 +In 5.85306 2.926 11.70758 -0.008308 -0.004924 -0.000907 +In 2.926 5.85306 11.70758 -0.004924 -0.008308 -0.000907 +In 5.87089 5.87089 2.94918 -0.016909 -0.016909 -0.023304 +In 5.87089 2.94918 5.87089 -0.016909 -0.023304 -0.016909 +In 2.94918 5.87089 5.87089 -0.023304 -0.016909 -0.016909 +In 14.59177 14.59177 8.78623 0.005124 0.005124 0.008213 +In 14.59177 8.78623 14.59177 0.005124 0.008213 0.005124 +In 8.78623 14.59177 14.59177 0.008213 0.005124 0.005124 +In 14.63349 8.78364 2.93112 -0.000107 0.001219 0.003633 +In 14.63349 2.93112 8.78364 -0.000107 0.003633 0.001219 +In 8.78364 14.63349 2.93112 0.001219 -0.000107 0.003633 +In 8.78364 2.93112 14.63349 0.001219 0.003633 -0.000107 +In 2.93112 14.63349 8.78364 0.003633 -0.000107 0.001219 +In 2.93112 8.78364 14.63349 0.003633 0.001219 -0.000107 +In 8.78579 2.93876 2.93876 0.015054 0.000819 0.000819 +In 2.93876 8.78579 2.93876 0.000819 0.015054 0.000819 +In 2.93876 2.93876 8.78579 0.000819 0.000819 0.015054 +In 0.00195 11.70787 8.78461 -0.001696 0.001844 0.001867 +In 0.00195 8.78461 11.70787 -0.001696 0.001867 0.001844 +In 11.70787 0.00195 8.78461 0.001844 -0.001696 0.001867 +In 8.78461 0.00195 11.70787 0.001867 -0.001696 0.001844 +In 11.70787 8.78461 0.00195 0.001844 0.001867 -0.001696 +In 8.78461 11.70787 0.00195 0.001867 0.001844 -0.001696 +In 0.00485 8.78392 5.85763 0.001373 0.004418 -0.003753 +In 0.00485 5.85763 8.78392 0.001373 -0.003753 0.004418 +In 8.78392 0.00485 5.85763 0.004418 0.001373 -0.003753 +In 5.85763 0.00485 8.78392 -0.003753 0.001373 0.004418 +In 8.78392 5.85763 0.00485 0.004418 -0.003753 0.001373 +In 5.85763 8.78392 0.00485 -0.003753 0.004418 0.001373 +In 14.62724 14.62724 14.62724 0.0072 0.0072 0.0072 +In 14.63662 14.63662 2.9212 0.002514 0.002514 -0.005116 +In 14.63662 2.9212 14.63662 0.002514 -0.005116 0.002514 +In 2.9212 14.63662 14.63662 -0.005116 0.002514 0.002514 +In 14.63733 2.92877 2.92877 0.000589 -0.004349 -0.004349 +In 2.92877 14.63733 2.92877 -0.004349 0.000589 -0.004349 +In 2.92877 2.92877 14.63733 -0.004349 -0.004349 0.000589 +In 2.936 2.936 2.936 -0.001728 -0.001728 -0.001728 +In 17.54892 14.62755 11.70496 0.002113 0.000972 0.00881 +In 17.54892 11.70496 14.62755 0.002113 0.00881 0.000972 +In 14.62755 17.54892 11.70496 0.000972 0.002113 0.00881 +In 14.62755 11.70496 17.54892 0.000972 0.00881 0.002113 +In 11.70496 17.54892 14.62755 0.00881 0.002113 0.000972 +In 11.70496 14.62755 17.54892 0.00881 0.000972 0.002113 +In 0.00317 14.64049 5.8572 -0.000274 0.001036 -0.004566 +In 14.64049 0.00317 5.8572 0.001036 -0.000274 -0.004566 +In 0.00317 5.8572 14.64049 -0.000274 -0.004566 0.001036 +In 14.64049 5.8572 0.00317 0.001036 -0.004566 -0.000274 +In 17.56029 11.70786 2.9242 -0.000977 0.00432 -0.003207 +In 5.8572 0.00317 14.64049 -0.004566 -0.000274 0.001036 +In 5.8572 14.64049 0.00317 -0.004566 0.001036 -0.000274 +In 11.70786 17.56029 2.9242 0.00432 -0.000977 -0.003207 +In 17.56029 2.9242 11.70786 -0.000977 -0.003207 0.00432 +In 11.70786 2.9242 17.56029 0.00432 -0.003207 -0.000977 +In 0.00922 5.85929 2.93479 0.000318 -0.002125 -0.001732 +In 2.9242 17.56029 11.70786 -0.003207 -0.000977 0.00432 +In 0.00922 2.93479 5.85929 0.000318 -0.001732 -0.002125 +In 2.9242 11.70786 17.56029 -0.003207 0.00432 -0.000977 +In 5.85929 0.00922 2.93479 -0.002125 0.000318 -0.001732 +In 2.93479 0.00922 5.85929 -0.001732 0.000318 -0.002125 +In 5.85929 2.93479 0.00922 -0.002125 -0.001732 0.000318 +In 2.93479 5.85929 0.00922 -0.001732 -0.002125 0.000318 +In 17.55169 17.55169 8.78609 0.000427 0.000427 0.007937 +In 17.55169 8.78609 17.55169 0.000427 0.007937 0.000427 +In 8.78609 17.55169 17.55169 0.007937 0.000427 0.000427 +In 17.55971 17.55971 14.63413 -4.7e-5 -4.7e-5 0.006858 +In 17.55971 14.63413 17.55971 -4.7e-5 0.006858 -4.7e-5 +In 14.63413 17.55971 17.55971 0.006858 -4.7e-5 -4.7e-5 +In 0.00407 0.00407 2.92909 0.002178 0.002178 -0.004511 +In 0.00407 2.92909 0.00407 0.002178 -0.004511 0.002178 +In 2.92909 0.00407 0.00407 -0.004511 0.002178 0.002178 +P 8.35656 8.35656 8.35656 -0.180635 -0.180635 -0.180635 +P 9.97298 9.97298 9.97298 0.030183 0.030183 0.030183 +P 10.22409 7.41072 7.41072 -0.021975 -0.028889 -0.028889 +P 7.41072 10.22409 7.41072 -0.028889 -0.021975 -0.028889 +P 7.41072 7.41072 10.22409 -0.028889 -0.028889 -0.021975 +P 13.18701 10.26407 7.33175 0.014791 -0.000939 -0.010122 +P 13.18701 7.33175 10.26407 0.014791 -0.010122 -0.000939 +P 10.26407 13.18701 7.33175 -0.000939 0.014791 -0.010122 +P 10.26407 7.33175 13.18701 -0.000939 -0.010122 0.014791 +P 7.33175 13.18701 10.26407 -0.010122 0.014791 -0.000939 +P 7.33175 10.26407 13.18701 -0.010122 -0.000939 0.014791 +P 10.25133 10.25133 4.40158 -0.007961 -0.007961 0.026119 +P 10.25133 4.40158 10.25133 -0.007961 0.026119 -0.007961 +P 4.40158 10.25133 10.25133 0.026119 -0.007961 -0.007961 +P 7.33471 7.33471 4.41527 -0.000419 -0.000419 -0.01556 +P 7.33471 4.41527 7.33471 -0.000419 -0.01556 -0.000419 +P 4.41527 7.33471 7.33471 -0.01556 -0.000419 -0.000419 +P 13.09872 13.09872 10.21249 0.030326 0.030326 -0.000841 +P 13.09872 10.21249 13.09872 0.030326 -0.000841 0.030326 +P 10.21249 13.09872 13.09872 -0.000841 0.030326 0.030326 +P 13.16431 7.31443 4.39633 -0.021196 0.020137 0.030861 +P 13.16431 4.39633 7.31443 -0.021196 0.030861 0.020137 +P 7.31443 13.16431 4.39633 0.020137 -0.021196 0.030861 +P 4.39633 13.16431 7.31443 0.030861 -0.021196 0.020137 +P 7.31443 4.39633 13.16431 0.020137 0.030861 -0.021196 +P 4.39633 7.31443 13.16431 0.030861 0.020137 -0.021196 +P 10.24638 4.41219 4.41219 -0.0101 -0.001303 -0.001303 +P 4.41219 10.24638 4.41219 -0.001303 -0.0101 -0.001303 +P 4.41219 4.41219 10.24638 -0.001303 -0.001303 -0.0101 +P 16.09883 10.24734 10.24734 -0.001789 -0.00252 -0.00252 +P 10.24734 16.09883 10.24734 -0.00252 -0.001789 -0.00252 +P 10.24734 10.24734 16.09883 -0.00252 -0.00252 -0.001789 +P 16.1034 7.31713 7.31713 -0.000708 0.001403 0.001403 +P 13.17645 13.17645 4.3891 -0.002115 -0.002115 0.005554 +P 13.17645 4.3891 13.17645 -0.002115 0.005554 -0.002115 +P 7.31713 16.1034 7.31713 0.001403 -0.000708 0.001403 +P 7.31713 7.31713 16.1034 0.001403 0.001403 -0.000708 +P 4.3891 13.17645 13.17645 0.005554 -0.002115 -0.002115 +P 10.24618 7.32253 1.4685 -0.004199 0.002493 0.000533 +P 7.32253 10.24618 1.4685 0.002493 -0.004199 0.000533 +P 10.24618 1.4685 7.32253 -0.004199 0.000533 0.002493 +P 7.32253 1.4685 10.24618 0.002493 0.000533 -0.004199 +P 1.4685 10.24618 7.32253 0.000533 -0.004199 0.002493 +P 1.4685 7.32253 10.24618 0.000533 0.002493 -0.004199 +P 4.40126 4.40126 4.40126 0.005067 0.005067 0.005067 +P 16.10316 13.17646 7.32236 0.000814 -0.00498 -0.000612 +P 13.17646 16.10316 7.32236 -0.00498 0.000814 -0.000612 +P 16.10316 7.32236 13.17646 0.000814 -0.000612 -0.00498 +P 13.17646 7.32236 16.10316 -0.00498 -0.000612 0.000814 +P 7.32236 16.10316 13.17646 -0.000612 0.000814 -0.00498 +P 7.32236 13.17646 16.10316 -0.000612 -0.00498 0.000814 +P 16.10027 10.24587 4.39349 -0.008355 -0.001233 0.008118 +P 16.10027 4.39349 10.24587 -0.008355 0.008118 -0.001233 +P 10.24587 16.10027 4.39349 -0.001233 -0.008355 0.008118 +P 10.24587 4.39349 16.10027 -0.001233 0.008118 -0.008355 +P 4.39349 16.10027 10.24587 0.008118 -0.008355 -0.001233 +P 4.39349 10.24587 16.10027 0.008118 -0.001233 -0.008355 +P 13.17222 10.24664 1.46614 -0.003709 -0.001634 0.000286 +P 10.24664 13.17222 1.46614 -0.001634 -0.003709 0.000286 +P 13.17222 1.46614 10.24664 -0.003709 0.000286 -0.001634 +P 10.24664 1.46614 13.17222 -0.001634 0.000286 -0.003709 +P 1.46614 13.17222 10.24664 0.000286 -0.003709 -0.001634 +P 1.46614 10.24664 13.17222 0.000286 -0.001634 -0.003709 +P 7.32192 4.40029 1.47506 -0.00772 0.006729 0.002471 +P 7.32192 1.47506 4.40029 -0.00772 0.002471 0.006729 +P 4.40029 7.32192 1.47506 0.006729 -0.00772 0.002471 +P 4.40029 1.47506 7.32192 0.006729 0.002471 -0.00772 +P 1.47506 7.32192 4.40029 0.002471 -0.00772 0.006729 +P 1.47506 4.40029 7.32192 0.002471 0.006729 -0.00772 +P 16.07788 13.15752 13.15752 -0.001606 -0.006453 -0.006453 +P 13.15752 16.07788 13.15752 -0.006453 -0.001606 -0.006453 +P 13.15752 13.15752 16.07788 -0.006453 -0.006453 -0.001606 +P 16.10116 4.39285 4.39285 0.004431 0.004917 0.004917 +P 4.39285 16.10116 4.39285 0.004917 0.004431 0.004917 +P 4.39285 4.39285 16.10116 0.004917 0.004917 0.004431 +P 13.17241 4.38997 1.46307 0.000932 0.008346 -0.001558 +P 13.17241 1.46307 4.38997 0.000932 -0.001558 0.008346 +P 4.38997 13.17241 1.46307 0.008346 0.000932 -0.001558 +P 1.46307 13.17241 4.38997 -0.001558 0.000932 0.008346 +P 4.38997 1.46307 13.17241 0.008346 -0.001558 0.000932 +P 1.46307 4.38997 13.17241 -0.001558 0.008346 0.000932 +P 16.07386 16.07386 10.23598 0.004147 0.004147 -0.009441 +P 16.07386 10.23598 16.07386 0.004147 -0.009441 0.004147 +P 10.23598 16.07386 16.07386 -0.009441 0.004147 0.004147 +P 16.10271 7.31961 1.46969 -0.004889 0.000661 0.005946 +P 16.10271 1.46969 7.31961 -0.004889 0.005946 0.000661 +P 7.31961 16.10271 1.46969 0.000661 -0.004889 0.005946 +P 1.46969 16.10271 7.31961 0.005946 -0.004889 0.000661 +P 7.31961 1.46969 16.10271 0.000661 0.005946 -0.004889 +P 1.46969 7.31961 16.10271 0.005946 0.000661 -0.004889 +P 10.24212 1.46472 1.46472 -0.0111 0.000988 0.000988 +P 1.46472 10.24212 1.46472 0.000988 -0.0111 0.000988 +P 1.46472 1.46472 10.24212 0.000988 0.000988 -0.0111 +P 16.10023 16.10023 4.38862 -0.002879 -0.002879 0.005662 +P 16.10023 4.38862 16.10023 -0.002879 0.005662 -0.002879 +P 16.09448 13.16739 1.45619 -0.004759 -0.002587 0.000938 +P 4.38862 16.10023 16.10023 0.005662 -0.002879 -0.002879 +P 13.16739 16.09448 1.45619 -0.002587 -0.004759 0.000938 +P 16.09448 1.45619 13.16739 -0.004759 0.000938 -0.002587 +P 13.16739 1.45619 16.09448 -0.002587 0.000938 -0.004759 +P 1.45619 16.09448 13.16739 0.000938 -0.004759 -0.002587 +P 1.45619 13.16739 16.09448 0.000938 -0.002587 -0.004759 +P 4.39358 1.46889 1.46889 -1.0e-5 0.00142 0.00142 +P 1.46889 4.39358 1.46889 0.00142 -1.0e-5 0.00142 +P 1.46889 1.46889 4.39358 0.00142 0.00142 -1.0e-5 +P 16.09332 16.09332 16.09332 -0.003713 -0.003713 -0.003713 +P 16.09861 1.4638 1.4638 0.001003 -0.002412 -0.002412 +P 1.4638 16.09861 1.4638 -0.002412 0.001003 -0.002412 +P 1.4638 1.4638 16.09861 -0.002412 -0.002412 0.001003 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-875.10397479 stress="39.43217 -0.89043 -0.89043 -0.89043 38.38671 -0.54476 -0.89043 -0.54476 38.38671" pbc="T T T" +In 8.01894 8.01894 8.01894 -2.250514 -2.247623 -2.247623 +In 10.04194 10.04194 10.04194 -1.934181 -1.945587 -1.945587 +In 10.10122 7.39955 7.39955 5.794081 -0.718489 -0.718489 +In 7.39955 10.10122 7.39955 -0.699488 5.773483 -0.709848 +In 7.39955 7.39955 10.10122 -0.699488 -0.709848 5.773483 +In 11.62634 11.62634 8.90973 0.23557 0.219324 0.138037 +In 11.62634 8.90973 11.62634 0.23557 0.138037 0.219324 +In 8.90973 11.62634 11.62634 0.140602 0.205221 0.205221 +In 11.6761 8.84924 5.90865 -0.219328 -0.703782 0.339541 +In 11.6761 5.90865 8.84924 -0.219328 0.339541 -0.703782 +In 8.84924 11.6761 5.90865 -0.696046 -0.242687 0.358252 +In 8.84924 5.90865 11.6761 -0.696046 0.358252 -0.242687 +In 5.90865 11.6761 8.84924 0.338838 -0.253692 -0.685987 +In 5.90865 8.84924 11.6761 0.338838 -0.685987 -0.253692 +In 8.77827 5.83373 5.83373 0.321146 -0.026372 -0.026372 +In 5.83373 8.77827 5.83373 -0.035769 0.337915 -0.014088 +In 5.83373 5.83373 8.77827 -0.035769 -0.014088 0.337915 +In 13.15617 10.27904 7.3632 0.00052 0.333432 0.182741 +In 13.15617 7.3632 10.27904 0.00052 0.182741 0.333432 +In 10.27904 13.15617 7.3632 0.242795 0.030982 0.18218 +In 10.27904 7.3632 13.15617 0.242795 0.18218 0.030982 +In 7.3632 13.15617 10.27904 0.162149 0.0241 0.260036 +In 7.3632 10.27904 13.15617 0.162149 0.260036 0.0241 +In 10.23868 10.23868 4.37156 -0.070944 -0.082283 -0.466154 +In 10.23868 4.37156 10.23868 -0.070944 -0.466154 -0.082283 +In 4.37156 10.23868 10.23868 -0.447374 -0.068321 -0.068321 +In 7.30961 7.30961 4.37995 -0.059961 -0.068306 -0.109299 +In 7.30961 4.37995 7.30961 -0.059961 -0.109299 -0.068306 +In 4.37995 7.30961 7.30961 -0.177473 -0.059072 -0.059072 +In 14.62556 8.77932 8.77932 0.182333 -0.030137 -0.030137 +In 8.77932 14.62556 8.77932 -0.01633 0.232011 -0.020657 +In 8.77932 8.77932 14.62556 -0.01633 -0.020657 0.232011 +In 8.76717 8.76717 2.91589 0.007918 -0.010132 0.040115 +In 8.76717 2.91589 8.76717 0.007918 0.040115 -0.010132 +In 2.91589 8.76717 8.76717 0.170575 0.049928 0.049928 +In 13.15967 13.15967 10.24831 -0.056995 -0.050234 -0.280837 +In 13.15967 10.24831 13.15967 -0.056995 -0.280837 -0.050234 +In 10.24831 13.15967 13.15967 -0.31403 -0.046255 -0.046255 +In 13.11945 7.33105 4.44192 -0.072077 0.220401 -0.04871 +In 13.11945 4.44192 7.33105 -0.072077 -0.04871 0.220401 +In 7.33105 13.11945 4.44192 0.295286 -0.005023 -0.09198 +In 4.44192 13.11945 7.33105 -0.087426 0.005395 0.295603 +In 7.33105 4.44192 13.11945 0.295286 -0.09198 -0.005023 +In 4.44192 7.33105 13.11945 -0.087426 0.295603 0.005395 +In 10.2506 4.37813 4.37813 -0.010049 -0.086568 -0.086568 +In 4.37813 10.2506 4.37813 -0.11618 -0.023581 -0.123252 +In 4.37813 4.37813 10.2506 -0.11618 -0.123252 -0.023581 +In 14.62964 11.71702 11.71702 0.964955 0.966914 0.966914 +In 11.71702 14.62964 11.71702 0.965375 1.010672 0.960908 +In 11.71702 11.71702 14.62964 0.965375 0.960908 1.010672 +In 14.62244 11.70618 5.8695 0.15632 0.047267 -0.087 +In 11.70618 14.62244 5.8695 -1.022478 1.233 -0.979955 +In 14.62244 5.8695 11.70618 0.15632 -0.087 0.047267 +In 11.70618 5.8695 14.62244 -1.022478 -0.979955 1.233 +In 5.8695 14.62244 11.70618 -0.992049 1.223157 -0.972632 +In 5.8695 11.70618 14.62244 -0.992049 -0.972632 1.223157 +In 14.62273 5.86396 5.86396 0.818234 -1.049235 -1.049235 +In 11.71341 11.71341 2.92289 -0.067712 -0.062121 -2.088057 +In 11.71341 2.92289 11.71341 -0.067712 -2.088057 -0.062121 +In 5.86396 14.62273 5.86396 -1.075325 0.839614 -1.070496 +In 5.86396 5.86396 14.62273 -1.075325 -1.070496 0.839614 +In 2.92289 11.71341 11.71341 -2.048653 -0.067233 -0.067233 +In 11.70561 5.8607 2.92971 1.143146 -0.883252 -0.859879 +In 11.70561 2.92971 5.8607 1.143146 -0.859879 -0.883252 +In 5.8607 11.70561 2.92971 -0.946017 1.123506 -0.814994 +In 2.92971 11.70561 5.8607 -0.813837 1.110428 -0.944332 +In 5.8607 2.92971 11.70561 -0.946017 -0.814994 1.123506 +In 2.92971 5.8607 11.70561 -0.813837 -0.944332 1.110428 +In 5.84866 5.84866 2.91622 0.004491 -0.010514 -2.08626 +In 5.84866 2.91622 5.84866 0.004491 -2.08626 -0.010514 +In 2.91622 5.84866 5.84866 -2.073568 -0.050733 -0.050733 +In 16.08906 10.24675 10.24675 2.013547 -0.007557 -0.007557 +In 10.24675 16.08906 10.24675 0.00165 1.994326 -0.003904 +In 10.24675 10.24675 16.08906 0.00165 -0.003904 1.994326 +In 16.09748 7.31997 7.31997 2.100825 0.031279 0.031279 +In 13.17053 13.17053 4.39477 0.990022 0.957819 -0.939943 +In 13.17053 4.39477 13.17053 0.990022 -0.939943 0.957819 +In 7.31997 16.09748 7.31997 0.003976 1.713786 0.008575 +In 7.31997 7.31997 16.09748 0.003976 0.008575 1.713786 +In 4.39477 13.17053 13.17053 -1.054866 0.960202 0.960202 +In 10.24582 7.31762 1.45897 0.111384 0.102918 -1.815085 +In 7.31762 10.24582 1.45897 0.11059 0.111121 -1.805399 +In 10.24582 1.45897 7.31762 0.111384 -1.815085 0.102918 +In 7.31762 1.45897 10.24582 0.11059 -1.805399 0.111121 +In 1.45897 10.24582 7.31762 -1.870732 -0.034749 0.072875 +In 1.45897 7.31762 10.24582 -1.870732 0.072875 -0.034749 +In 4.38811 4.38811 4.38811 -1.023268 -0.991391 -0.991391 +In 14.61956 14.61956 8.78693 0.98169 1.081143 0.992807 +In 14.61956 8.78693 14.61956 0.98169 0.992807 1.081143 +In 8.78693 14.61956 14.61956 0.949684 1.068747 1.068747 +In 14.60846 8.77996 2.95398 -0.180178 -0.186571 -1.861639 +In 14.60846 2.95398 8.77996 -0.180178 -1.861639 -0.186571 +In 8.77996 14.60846 2.95398 0.631992 0.740799 -0.750846 +In 8.77996 2.95398 14.60846 0.631992 -0.750846 0.740799 +In 2.95398 14.60846 8.77996 -0.742327 0.7368 0.625082 +In 2.95398 8.77996 14.60846 -0.742327 0.625082 0.7368 +In 8.77497 2.92012 2.92012 -0.822159 -0.78403 -0.78403 +In 2.92012 8.77497 2.92012 -0.801023 -0.810418 -0.73977 +In 2.92012 2.92012 8.77497 -0.801023 -0.73977 -0.810418 +In 16.09573 13.171 7.3207 1.96174 -0.145868 0.131282 +In 13.171 16.09573 7.3207 -0.039865 1.964801 0.194096 +In 16.09573 7.3207 13.171 1.96174 0.131282 -0.145868 +In 13.171 7.3207 16.09573 -0.039865 0.194096 1.964801 +In 7.3207 16.09573 13.171 0.210022 1.942628 -0.058999 +In 7.3207 13.171 16.09573 0.210022 -0.058999 1.942628 +In 16.08772 10.24541 4.39893 1.91255 -0.04044 0.160286 +In 16.08772 4.39893 10.24541 1.91255 0.160286 -0.04044 +P 10.24541 16.08772 4.39893 -0.265006 1.499362 0.145397 +P 10.24541 4.39893 16.08772 -0.265006 0.145397 1.499362 +P 4.39893 16.08772 10.24541 0.100615 1.519556 -0.290162 +P 4.39893 10.24541 16.08772 0.100615 -0.290162 1.519556 +P 13.16944 10.2413 1.46497 -0.284174 -0.304488 -1.705331 +P 10.2413 13.16944 1.46497 -0.199754 -0.254998 -1.658278 +P 13.16944 1.46497 10.2413 -0.284174 -1.705331 -0.304488 +P 10.2413 1.46497 13.16944 -0.199754 -1.658278 -0.254998 +P 1.46497 13.16944 10.2413 -1.659305 -0.247098 -0.184596 +P 1.46497 10.2413 13.16944 -1.659305 -0.184596 -0.247098 +P 7.31659 4.38769 1.45716 0.206945 0.142258 -1.679005 +P 7.31659 1.45716 4.38769 0.206945 -1.679005 0.142258 +P 4.38769 7.31659 1.45716 0.130524 0.199594 -1.70503 +P 4.38769 1.45716 7.31659 0.130524 -1.70503 0.199594 +P 1.45716 7.31659 4.38769 -1.659054 0.191542 0.257764 +P 1.45716 4.38769 7.31659 -1.659054 0.257764 0.191542 +P 17.55455 11.70473 8.78553 0.947802 0.937722 0.780814 +P 17.55455 8.78553 11.70473 0.947802 0.780814 0.937722 +P 11.70473 17.55455 8.78553 0.903001 0.854467 0.836546 +P 8.78553 17.55455 11.70473 0.786586 0.921643 0.944356 +P 11.70473 8.78553 17.55455 0.903001 0.836546 0.854467 +P 8.78553 11.70473 17.55455 0.786586 0.944356 0.921643 +P 17.55753 8.78185 5.85337 0.848174 -0.823723 -1.026891 +P 17.55753 5.85337 8.78185 0.848174 -1.026891 -0.823723 +P 8.78185 17.55753 5.85337 0.022563 -0.012491 -1.873509 +P 5.85337 17.55753 8.78185 -1.854302 -0.002124 0.020395 +P 8.78185 5.85337 17.55753 0.022563 -1.873509 -0.012491 +P 5.85337 8.78185 17.55753 -1.854302 0.020395 -0.002124 +P 16.10655 13.17474 13.17474 0.778069 0.704443 0.704443 +P 13.17474 16.10655 13.17474 0.707821 0.786046 0.682882 +P 13.17474 13.17474 16.10655 0.707821 0.682882 0.786046 +P 16.08485 4.39603 4.39603 0.703498 -0.595178 -0.595178 +P 4.39603 16.08485 4.39603 -0.629959 0.652177 -0.559547 +P 4.39603 4.39603 16.08485 -0.629959 -0.559547 0.652177 +P 13.16868 4.3968 1.46551 0.797802 -0.532965 -0.791497 +P 13.16868 1.46551 4.3968 0.797802 -0.791497 -0.532965 +P 4.3968 13.16868 1.46551 -0.531345 0.718031 -0.76072 +P 1.46551 13.16868 4.3968 -0.859475 0.609346 -0.626828 +P 4.3968 1.46551 13.16868 -0.531345 -0.76072 0.718031 +P 1.46551 4.3968 13.16868 -0.859475 -0.626828 0.609346 +P 14.63605 14.63605 14.63605 -0.123374 -0.151249 -0.151249 +P 14.63369 14.63369 2.93019 0.569785 0.632826 -0.756056 +P 14.63369 2.93019 14.63369 0.569785 -0.756056 0.632826 +P 2.93019 14.63369 14.63369 -0.831808 0.6451 0.6451 +P 14.62992 2.92771 2.92771 -0.066748 0.104736 0.104736 +P 2.92771 14.62992 2.92771 0.077485 -0.010421 0.042604 +P 2.92771 2.92771 14.62992 0.077485 0.042604 -0.010421 +P 2.92542 2.92542 2.92542 -0.835544 -0.812747 -0.812747 +P 16.0924 16.0924 10.24061 0.794048 0.742399 0.638365 +P 16.0924 10.24061 16.0924 0.794048 0.638365 0.742399 +P 10.24061 16.0924 16.0924 0.627136 0.767623 0.767623 +P 16.08344 7.32397 1.47443 0.648982 -0.801585 -0.975341 +P 16.08344 1.47443 7.32397 0.648982 -0.975341 -0.801585 +P 7.32397 16.08344 1.47443 -0.778209 0.720634 -1.029197 +P 1.47443 16.08344 7.32397 -1.042627 0.724211 -0.730736 +P 7.32397 1.47443 16.08344 -0.778209 -1.029197 0.720634 +P 1.47443 7.32397 16.08344 -1.042627 -0.730736 0.724211 +P 10.24374 1.46061 1.46061 0.522338 -0.943283 -0.943283 +P 1.46061 10.24374 1.46061 -1.051271 0.644614 -0.776223 +P 1.46061 1.46061 10.24374 -1.051271 -0.776223 0.644614 +P 0.00219 14.63783 11.70578 -0.211434 -0.249825 -0.202029 +P 0.00219 11.70578 14.63783 -0.211434 -0.202029 -0.249825 +P 14.63783 0.00219 11.70578 -0.31993 -0.194623 -0.268791 +P 14.63783 11.70578 0.00219 -0.31993 -0.268791 -0.194623 +P 11.70578 0.00219 14.63783 -0.183953 -0.199072 -0.225824 +P 11.70578 14.63783 0.00219 -0.183953 -0.225824 -0.199072 +P 17.56025 14.63253 5.85809 1.196001 0.624322 -0.570609 +P 14.63253 17.56025 5.85809 0.676644 1.095541 -0.584801 +P 17.56025 5.85809 14.63253 1.196001 -0.570609 0.624322 +P 14.63253 5.85809 17.56025 0.676644 -0.584801 1.095541 +P 17.55901 11.70332 2.93268 1.123577 0.639283 -0.632703 +P 5.85809 17.56025 14.63253 -0.558177 1.181473 0.643146 +P 5.85809 14.63253 17.56025 -0.558177 0.643146 1.181473 +P 11.70332 17.55901 2.93268 -0.172397 0.225486 0.321747 +P 17.55901 2.93268 11.70332 1.123577 -0.632703 0.639283 +P 11.70332 2.93268 17.55901 -0.172397 0.321747 0.225486 +P 17.55242 5.85419 2.92601 -0.291389 0.230609 0.312117 +P 2.93268 17.55901 11.70332 0.343757 0.197429 -0.139277 +P 17.55242 2.92601 5.85419 -0.291389 0.312117 0.230609 +P 2.93268 11.70332 17.55901 0.343757 -0.139277 0.197429 +P 5.85419 17.55242 2.92601 0.196447 -0.27848 0.261585 +P 2.92601 17.55242 5.85419 0.286905 -0.264223 0.193523 +P 5.85419 2.92601 17.55242 0.196447 0.261585 -0.27848 +P 2.92601 5.85419 17.55242 0.286905 0.193523 -0.264223 +P 16.09844 16.09844 4.39393 -0.175303 -0.099294 0.199313 +P 16.09844 4.39393 16.09844 -0.175303 0.199313 -0.099294 +P 16.10014 13.1702 1.46805 0.008919 0.01387 0.282758 +P 4.39393 16.09844 16.09844 0.231269 -0.148529 -0.148529 +P 13.1702 16.10014 1.46805 0.168168 -0.122915 0.05385 +P 16.10014 1.46805 13.1702 0.008919 0.282758 0.01387 +P 13.1702 1.46805 16.10014 0.168168 0.05385 -0.122915 +P 1.46805 16.10014 13.1702 0.082607 -0.141311 0.202571 +P 1.46805 13.1702 16.10014 0.082607 0.202571 -0.141311 +P 4.39274 1.46201 1.46201 -0.237312 0.106735 0.106735 +P 1.46201 4.39274 1.46201 0.147438 -0.240609 0.118392 +P 1.46201 1.46201 4.39274 0.147438 0.118392 -0.240609 +P 17.55695 17.55695 8.78017 -0.0613 -0.050766 -0.022507 +P 17.55695 8.78017 17.55695 -0.0613 -0.022507 -0.050766 +P 8.78017 17.55695 17.55695 0.038016 -0.033803 -0.033803 +P 16.10021 16.10021 16.10021 0.035796 0.12131 0.12131 +P 16.09696 1.46543 1.46543 -0.042658 -0.105687 -0.105687 +P 1.46543 16.09696 1.46543 -0.099735 -0.089782 -0.064517 +P 1.46543 1.46543 16.09696 -0.099735 -0.064517 -0.089782 +P 0.00125 0.00125 14.63316 0.103077 0.029572 0.07247 +P 0.00125 14.63316 0.00125 0.103077 0.07247 0.029572 +P 14.63316 0.00125 0.00125 0.062858 0.016925 0.016925 +P 17.56068 17.56068 2.92759 0.121875 0.138045 -0.008958 +P 17.56068 2.92759 17.56068 0.121875 -0.008958 0.138045 +P 2.92759 17.56068 17.56068 0.047845 0.097424 0.097424 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-891.37371025 stress="29.63109 -1.61111 -1.61111 -1.61111 28.33704 -2.29651 -1.61111 -2.29651 28.33704" pbc="T T T" +In 7.91037 7.91051 7.91051 -0.626749 -0.649417 -0.649417 +In 9.94863 9.94808 9.94808 -1.477358 -1.5009 -1.5009 +In 10.38074 7.36489 7.36489 -1.377953 0.290605 0.290605 +In 7.36581 10.37974 7.36531 0.310169 -1.368629 0.314711 +In 7.36581 7.36531 10.37974 0.310169 0.314711 -1.368629 +In 11.63771 11.63692 8.91639 -0.37667 -0.344428 0.597631 +In 11.63771 8.91639 11.63692 -0.37667 0.597631 -0.344428 +In 8.91651 11.63624 11.63624 0.577029 -0.37703 -0.37703 +In 11.66552 8.81529 5.92503 0.685072 1.04116 -0.959614 +In 11.66552 5.92503 8.81529 0.685072 -0.959614 1.04116 +In 8.81566 11.66439 5.92593 1.042173 0.645231 -0.981957 +In 8.81566 5.92593 11.66439 1.042173 -0.981957 0.645231 +In 5.925 11.66386 8.81614 -0.982031 0.634293 1.032401 +In 5.925 8.81614 11.66386 -0.982031 1.032401 0.634293 +In 8.79376 5.83246 5.83246 0.467142 0.491489 0.491489 +In 5.832 8.79457 5.83305 0.472797 0.48208 0.499149 +In 5.832 5.83305 8.79457 0.472797 0.499149 0.48208 +In 13.1562 10.29513 7.37202 -0.017163 0.147534 -0.038727 +In 13.1562 7.37202 10.29513 -0.017163 -0.038727 0.147534 +In 10.29076 13.15766 7.37199 0.273678 0.12568 -0.14623 +In 10.29076 7.37199 13.15766 0.273678 -0.14623 0.12568 +In 7.37103 13.15733 10.29159 -0.166294 0.121612 0.284382 +In 7.37103 10.29159 13.15733 -0.166294 0.284382 0.121612 +In 10.23526 10.23471 4.34907 0.369778 0.364053 -0.169333 +In 10.23526 4.34907 10.23471 0.369778 -0.169333 0.364053 +In 4.34998 10.23538 10.23538 -0.138896 0.403556 0.403556 +In 7.30672 7.30631 4.37468 -0.377179 -0.36987 -0.221666 +In 7.30672 4.37468 7.30631 -0.377179 -0.221666 -0.36987 +In 4.37139 7.30676 7.30676 -0.27789 -0.400996 -0.400996 +In 14.63436 8.77786 8.77786 0.565565 -0.043381 -0.043381 +In 8.77853 14.63676 8.77832 0.030068 0.600445 0.03746 +In 8.77853 8.77832 14.63676 0.030068 0.03746 0.600445 +In 8.76755 8.76668 2.91783 -0.104612 -0.117589 -0.543274 +In 8.76755 2.91783 8.76668 -0.104612 -0.543274 -0.117589 +In 2.92412 8.76958 8.76958 -0.451705 -0.057247 -0.057247 +In 13.15692 13.15725 10.23476 0.118 0.129709 -0.012987 +In 13.15692 10.23476 13.15725 0.118 -0.012987 0.129709 +In 10.23316 13.15744 13.15744 -0.050956 0.139941 0.139941 +In 13.11597 7.34168 4.43957 0.219602 0.200794 -0.14828 +In 13.11597 4.43957 7.34168 0.219602 -0.14828 0.200794 +In 7.34529 13.11921 4.43748 0.280628 0.291451 -0.293254 +In 4.4377 13.11971 7.34531 -0.29765 0.289535 0.276252 +In 7.34529 4.43748 13.11921 0.280628 -0.293254 0.291451 +In 4.4377 7.34531 13.11971 -0.29765 0.276252 0.289535 +In 10.25011 4.37396 4.37396 -0.046452 -0.366858 -0.366858 +In 4.37253 10.24946 4.37219 -0.38285 -0.095852 -0.393842 +In 4.37253 4.37219 10.24946 -0.38285 -0.393842 -0.095852 +In 14.67619 11.76367 11.76367 0.896727 0.574318 0.574318 +In 11.7636 14.6784 11.76338 0.575411 0.917815 0.587722 +In 11.7636 11.76338 14.6784 0.575411 0.587722 0.917815 +In 14.62998 11.70846 5.86531 0.352565 0.202476 -0.202985 +In 11.65686 14.68192 5.82223 -0.337393 0.941978 -0.567135 +In 14.62998 5.86531 11.70846 0.352565 -0.202985 0.202476 +In 11.65686 5.82223 14.68192 -0.337393 -0.567135 0.941978 +In 5.82164 14.68145 11.65926 -0.587346 0.920915 -0.276137 +In 5.82164 11.65926 14.68145 -0.587346 -0.276137 0.920915 +In 14.6622 5.81334 5.81334 0.8033 -0.581597 -0.581597 +In 11.71015 11.71042 2.82216 0.12593 0.117279 -1.212009 +In 11.71015 2.82216 11.71042 0.12593 -1.212009 0.117279 +In 5.81209 14.66323 5.81232 -0.655059 0.762064 -0.662068 +In 5.81209 5.81232 14.66323 -0.655059 -0.662068 0.762064 +In 2.82406 11.71017 11.71017 -1.206843 0.099624 0.099624 +In 11.76076 5.81809 2.88823 0.697622 -0.537109 -0.928203 +In 11.76076 2.88823 5.81809 0.697622 -0.928203 -0.537109 +In 5.81506 11.75981 2.89039 -0.548223 0.695718 -0.865362 +In 2.89045 11.75918 5.81514 -0.888532 0.675113 -0.529405 +In 5.81506 2.89039 11.75981 -0.548223 -0.865362 0.695718 +In 2.89045 5.81514 11.75918 -0.888532 -0.529405 0.675113 +In 5.84888 5.84815 2.81558 -0.120871 -0.129786 -1.197062 +In 5.84888 2.81558 5.84815 -0.120871 -1.197062 -0.129786 +In 2.81619 5.84621 5.84621 -1.152305 -0.172699 -0.172699 +In 16.1862 10.24639 10.24639 1.034239 0.082015 0.082015 +In 10.24683 16.18528 10.24657 0.057116 1.020301 0.093794 +In 10.24683 10.24657 16.18528 0.057116 0.093794 1.020301 +In 16.19883 7.32147 7.32147 1.02995 -0.109665 -0.109665 +In 13.21829 13.21674 4.34942 0.335353 0.612931 -0.768169 +In 13.21829 4.34942 13.21674 0.335353 -0.768169 0.612931 +In 7.32016 16.18016 7.32038 -0.130412 0.958693 -0.133358 +In 7.32016 7.32038 16.18016 -0.130412 -0.133358 0.958693 +In 4.34388 13.21685 13.21685 -0.661841 0.475857 0.475857 +In 10.2512 7.32258 1.37141 0.077221 -0.121141 -0.89714 +In 7.32295 10.25118 1.37188 -0.120475 0.082526 -0.865733 +In 10.2512 1.37141 7.32258 0.077221 -0.89714 -0.121141 +In 7.32295 1.37188 10.25118 -0.120475 -0.865733 0.082526 +In 1.36872 10.24415 7.32113 -0.791032 0.064189 -0.082914 +In 1.36872 7.32113 10.24415 -0.791032 -0.082914 0.064189 +In 4.33874 4.34028 4.34028 -0.505349 -0.504181 -0.504181 +In 14.66692 14.67172 8.83483 0.774189 0.831008 0.290517 +In 14.66692 8.83483 14.67172 0.774189 0.290517 0.831008 +In 8.83275 14.67112 14.67112 0.257388 0.829332 0.829332 +In 14.59977 8.77096 2.86417 0.225208 0.075007 -1.098043 +In 14.59977 2.86417 8.77096 0.225208 -1.098043 0.075007 +In 8.81045 14.6442 2.91775 0.308705 0.569372 -0.619355 +In 8.81045 2.91775 14.6442 0.308705 -0.619355 0.569372 +In 2.91817 14.644 8.81012 -0.619497 0.565199 0.306738 +In 2.91817 8.81012 14.644 -0.619497 0.306738 0.565199 +In 8.73531 2.8823 2.8823 -0.406027 -0.566472 -0.566472 +In 2.88148 8.73588 2.88444 -0.588989 -0.396819 -0.52561 +In 2.88148 2.88444 8.73588 -0.588989 -0.52561 -0.396819 +In 16.19037 13.16396 7.32703 1.107009 0.181214 0.023371 +In 13.16907 16.19052 7.33007 0.138911 0.940356 -0.044358 +In 16.19037 7.32703 13.16396 1.107009 0.023371 0.181214 +In 13.16907 7.33007 16.19052 0.138911 -0.044358 0.940356 +In 7.33083 16.18945 13.16815 -0.020836 0.926843 0.133756 +In 7.33083 13.16815 16.18945 -0.020836 0.133756 0.926843 +In 16.17998 10.24346 4.40667 0.944498 -0.114482 -0.308314 +In 16.17998 4.40667 10.24346 0.944498 -0.308314 -0.114482 +P 10.23263 16.16005 4.40595 -0.478864 1.405596 -0.237874 +P 10.23263 4.40595 16.16005 -0.478864 -0.237874 1.405596 +P 4.40379 16.16102 10.23141 -0.274695 1.420854 -0.475699 +P 4.40379 10.23141 16.16102 -0.274695 -0.475699 1.420854 +P 13.15573 10.22661 1.3827 -0.200521 -0.264057 -1.492375 +P 10.23167 13.15714 1.38497 -0.271598 -0.052786 -1.347381 +P 13.15573 1.3827 10.22661 -0.200521 -1.492375 -0.264057 +P 10.23167 1.38497 13.15714 -0.271598 -1.347381 -0.052786 +P 1.38492 13.15752 10.2324 -1.337854 -0.037425 -0.268372 +P 1.38492 10.2324 13.15752 -1.337854 -0.268372 -0.037425 +P 7.32657 4.39455 1.37616 0.29805 -0.14005 -1.49262 +P 7.32657 1.37616 4.39455 0.29805 -1.49262 -0.14005 +P 4.39398 7.32622 1.37491 -0.154852 0.293473 -1.502879 +P 4.39398 1.37491 7.32622 -0.154852 -1.502879 0.293473 +P 1.37712 7.32583 4.40012 -1.370408 0.226359 0.034386 +P 1.37712 4.40012 7.32583 -1.370408 0.034386 0.226359 +P 0.039 11.74997 8.82319 0.893695 0.909565 0.86586 +P 0.039 8.82319 11.74997 0.893695 0.86586 0.909565 +P 11.7483 0.0345 8.82588 0.896042 0.810702 0.901168 +P 8.82347 0.03774 11.75029 0.886265 0.870047 0.937162 +P 11.7483 8.82588 0.0345 0.896042 0.901168 0.810702 +P 8.82347 11.75029 0.03774 0.886265 0.937162 0.870047 +P 0.03718 8.74211 5.80383 0.829921 -0.861956 -1.002513 +P 0.03718 5.80383 8.74211 0.829921 -1.002513 -0.861956 +P 8.78294 17.55693 5.76298 0.02267 -0.023952 -1.58209 +P 5.76391 17.55743 8.78283 -1.569886 -0.013627 0.019621 +P 8.78294 5.76298 17.55693 0.02267 -1.58209 -0.023952 +P 5.76391 8.78283 17.55743 -1.569886 0.019621 -0.013627 +P 16.14408 13.20872 13.20872 0.844202 0.684879 0.684879 +P 13.20889 16.14447 13.20768 0.692443 0.851235 0.665147 +P 13.20889 13.20768 16.14447 0.692443 0.665147 0.851235 +P 16.11879 4.36732 4.36732 0.845684 -0.57205 -0.57205 +P 4.36564 16.11631 4.36904 -0.628941 0.804032 -0.535543 +P 4.36564 4.36904 16.11631 -0.628941 -0.535543 0.804032 +P 13.20716 4.37108 1.42733 0.785386 -0.58031 -0.787206 +P 13.20716 1.42733 4.37108 0.785386 -0.787206 -0.58031 +P 4.37116 13.20332 1.42881 -0.588074 0.70248 -0.777666 +P 1.42405 13.19807 4.36656 -0.78317 0.644228 -0.669615 +P 4.37116 1.42881 13.20332 -0.588074 -0.777666 0.70248 +P 1.42405 4.36656 13.19807 -0.78317 -0.669615 0.644228 +P 14.6301 14.62875 14.62875 -0.054025 -0.062684 -0.062684 +P 14.66118 14.66422 2.89371 0.586483 0.683013 -0.835727 +P 14.66118 2.89371 14.66422 0.586483 -0.835727 0.683013 +P 2.89006 14.66481 14.66481 -0.957788 0.65767 0.65767 +P 14.6267 2.93276 2.93276 -0.014432 0.002086 0.002086 +P 2.93145 14.62942 2.92976 -0.055177 0.032474 -0.064457 +P 2.93145 2.92976 14.62942 -0.055177 -0.064457 0.032474 +P 2.88511 2.88621 2.88621 -0.870496 -0.855285 -0.855285 +P 16.13071 16.12822 10.27141 0.830199 0.770858 0.602991 +P 16.13071 10.27141 16.12822 0.830199 0.602991 0.770858 +P 10.27087 16.12943 16.12943 0.616998 0.809943 0.809943 +P 16.11475 7.2853 1.42738 0.559134 -0.651004 -0.806937 +P 16.11475 1.42738 7.2853 0.559134 -0.806937 -0.651004 +P 7.28643 16.11821 1.42478 -0.523352 0.546819 -0.749541 +P 1.42413 16.11838 7.28872 -0.785573 0.55437 -0.462861 +P 7.28643 1.42478 16.11821 -0.523352 -0.749541 0.546819 +P 1.42413 7.28872 16.11838 -0.785573 -0.462861 0.55437 +P 10.26894 1.4151 1.4151 0.233324 -0.759553 -0.759553 +P 1.40989 10.27484 1.42316 -0.793783 0.367119 -0.620109 +P 1.40989 1.42316 10.27484 -0.793783 -0.620109 0.367119 +P -0.00801 14.62578 11.69603 -0.241118 -0.190835 -0.115627 +P -0.00801 11.69603 14.62578 -0.241118 -0.115627 -0.190835 +P 14.62239 -0.0072 11.69281 -0.243753 -0.23074 -0.188965 +P 14.62239 11.69281 -0.0072 -0.243753 -0.188965 -0.23074 +P 11.69691 -0.00742 14.62693 -0.094213 -0.225309 -0.164338 +P 11.69691 14.62693 -0.00742 -0.094213 -0.164338 -0.225309 +P 0.05668 14.66265 5.83056 1.013498 0.542556 -0.431797 +P 14.66518 0.05183 5.82987 0.590142 0.909444 -0.44922 +P 0.05668 5.83056 14.66265 1.013498 -0.431797 0.542556 +P 14.66518 5.82987 0.05183 0.590142 -0.44922 0.909444 +P 0.05194 11.73416 2.90216 0.934911 0.516831 -0.543071 +P 5.83116 0.05598 14.66356 -0.422408 1.005328 0.564283 +P 5.83116 14.66356 0.05598 -0.422408 0.564283 1.005328 +P 11.695 0.00861 2.9482 -0.09714 0.206824 0.262668 +P 0.05194 2.90216 11.73416 0.934911 -0.543071 0.516831 +P 11.695 2.9482 0.00861 -0.09714 0.262668 0.206824 +P 17.53836 5.86531 2.94107 -0.332034 0.127257 0.276062 +P 2.94927 0.00726 11.6966 0.287903 0.196873 -0.058678 +P 17.53836 2.94107 5.86531 -0.332034 0.276062 0.127257 +P 2.94927 11.6966 0.00726 0.287903 -0.058678 0.196873 +P 5.86366 17.53898 2.93863 0.105061 -0.293022 0.215499 +P 2.93985 17.53967 5.86352 0.233291 -0.287508 0.087696 +P 5.86366 2.93863 17.53898 0.105061 0.215499 -0.293022 +P 2.93985 5.86352 17.53967 0.233291 0.087696 -0.287508 +P 16.08998 16.09365 4.40354 -0.03565 0.052565 0.085545 +P 16.08998 4.40354 16.09365 -0.03565 0.085545 0.052565 +P 16.10057 13.17087 1.48169 0.074314 0.077658 0.164758 +P 4.40508 16.09127 16.09127 0.133594 0.008965 0.008965 +P 13.17832 16.09421 1.47064 0.206072 -0.063731 0.005509 +P 16.10057 1.48169 13.17087 0.074314 0.164758 0.077658 +P 13.17832 1.47064 16.09421 0.206072 0.005509 -0.063731 +P 1.47203 16.09333 13.17998 0.034436 -0.095212 0.249047 +P 1.47203 13.17998 16.09333 0.034436 0.249047 -0.095212 +P 4.38129 1.46716 1.46716 -0.286546 0.043654 0.043654 +P 1.46913 4.38113 1.46773 0.102955 -0.295882 0.05934 +P 1.46913 1.46773 4.38113 0.102955 0.05934 -0.295882 +P 17.55399 17.5545 8.77909 -0.078472 -0.065498 -0.012734 +P 17.55399 8.77909 17.5545 -0.078472 -0.012734 -0.065498 +P 8.78201 17.55532 17.55532 0.047204 -0.04528 -0.04528 +P 16.10193 16.10606 16.10606 0.039739 0.132711 0.132711 +P 16.0949 1.46033 1.46033 -0.063453 -0.091372 -0.091372 +P 1.46062 16.09263 1.46232 -0.073526 -0.119123 -0.04519 +P 1.46062 1.46232 16.09263 -0.073526 -0.04519 -0.119123 +P 0.00622 0.00267 14.63666 0.102224 0.066825 0.062236 +P 0.00622 14.63666 0.00267 0.102224 0.062236 0.066825 +P 14.6362 0.00206 0.00206 0.06956 0.009671 0.009671 +P 0.00529 0.00607 2.92716 0.078569 0.107294 0.056289 +P 0.00529 2.92716 0.00607 0.078569 0.056289 0.107294 +P 2.9299 0.00411 0.00411 0.131028 0.051285 0.051285 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91879129 stress="-9.87562 0.0 0.0 0.0 -9.87562 0.0 0.0 0.0 -9.87562" pbc="T T T" +In 11.68858 11.68858 8.77618 0.003886 0.003886 0.001056 +In 11.68858 8.77618 11.68858 0.003886 0.001056 0.003886 +In 8.77618 11.68858 11.68858 0.001056 0.003886 0.003886 +In 11.68858 8.7851 5.87269 0.003886 -0.001056 -0.003886 +In 11.68858 5.87269 8.7851 0.003886 -0.003886 -0.001056 +In 8.7851 11.68858 5.87269 -0.001056 0.003886 -0.003886 +In 8.7851 5.87269 11.68858 -0.001056 -0.003886 0.003886 +In 5.87269 11.68858 8.7851 -0.003886 0.003886 -0.001056 +In 5.87269 8.7851 11.68858 -0.003886 -0.001056 0.003886 +In 8.77618 5.87269 5.87269 0.001056 -0.003886 -0.003886 +In 5.87269 8.77618 5.87269 -0.003886 0.001056 -0.003886 +In 5.87269 5.87269 8.77618 -0.003886 -0.003886 0.001056 +In 14.63849 8.78064 8.78064 0.004169 0.0 -0.0 +In 8.78064 14.63849 8.78064 -0.0 0.004169 -0.0 +In 8.78064 8.78064 14.63849 -0.0 0.0 0.004169 +In 8.78064 8.78064 2.92278 -0.0 0.0 -0.004169 +In 8.78064 2.92278 8.78064 -0.0 -0.004169 -0.0 +In 2.92278 8.78064 8.78064 -0.004169 0.0 -0.0 +In 14.62933 11.70686 11.70686 0.005522 0.000495 0.000495 +In 11.70686 14.62933 11.70686 0.000495 0.005522 0.000495 +In 11.70686 11.70686 14.62933 0.000495 0.000495 0.005522 +In 14.63371 11.70725 5.85402 0.000861 0.001075 -0.001075 +In 11.70725 14.63371 5.85402 0.001075 0.000861 -0.001075 +In 14.63371 5.85402 11.70725 0.000861 -0.001075 0.001075 +In 11.70725 5.85402 14.63371 0.001075 -0.001075 0.000861 +In 5.85402 14.63371 11.70725 -0.001075 0.000861 0.001075 +In 5.85402 11.70725 14.63371 -0.001075 0.001075 0.000861 +In 14.62933 5.85441 5.85441 0.005522 -0.000495 -0.000495 +In 11.70725 11.70725 2.92757 0.001075 0.001075 -0.000861 +In 11.70725 2.92757 11.70725 0.001075 -0.000861 0.001075 +In 5.85441 14.62933 5.85441 -0.000495 0.005522 -0.000495 +In 5.85441 5.85441 14.62933 -0.000495 -0.000495 0.005522 +In 2.92757 11.70725 11.70725 -0.000861 0.001075 0.001075 +In 11.70686 5.85441 2.93194 0.000495 -0.000495 -0.005522 +In 11.70686 2.93194 5.85441 0.000495 -0.005522 -0.000495 +In 5.85441 11.70686 2.93194 -0.000495 0.000495 -0.005522 +In 2.93194 11.70686 5.85441 -0.005522 0.000495 -0.000495 +In 5.85441 2.93194 11.70686 -0.000495 -0.005522 0.000495 +In 2.93194 5.85441 11.70686 -0.005522 -0.000495 0.000495 +In 5.85402 5.85402 2.92757 -0.001075 -0.001075 -0.000861 +In 5.85402 2.92757 5.85402 -0.001075 -0.000861 -0.001075 +In 2.92757 5.85402 5.85402 -0.000861 -0.001075 -0.001075 +In 14.62924 14.62924 8.78221 -0.002397 -0.002397 0.000208 +In 14.62924 8.78221 14.62924 -0.002397 0.000208 -0.002397 +In 8.78221 14.62924 14.62924 0.000208 -0.002397 -0.002397 +In 14.62924 8.77906 2.93203 -0.002397 -0.000208 0.002397 +In 14.62924 2.93203 8.77906 -0.002397 0.002397 -0.000208 +In 8.77906 14.62924 2.93203 -0.000208 -0.002397 0.002397 +In 8.77906 2.93203 14.62924 -0.000208 0.002397 -0.002397 +In 2.93203 14.62924 8.77906 0.002397 -0.002397 -0.000208 +In 2.93203 8.77906 14.62924 0.002397 -0.000208 -0.002397 +In 8.78221 2.93203 2.93203 0.000208 0.002397 0.002397 +In 2.93203 8.78221 2.93203 0.002397 0.000208 0.002397 +In 2.93203 2.93203 8.78221 0.002397 0.002397 0.000208 +In 0.0 11.70741 8.78064 -0.0 -0.000592 -0.0 +In 0.0 8.78064 11.70741 -0.0 0.0 -0.000592 +In 11.70741 0.0 8.78064 -0.000592 0.0 -0.0 +In 8.78064 0.0 11.70741 -0.0 0.0 -0.000592 +In 11.70741 8.78064 0.0 -0.000592 0.0 -0.0 +In 8.78064 11.70741 0.0 -0.0 -0.000592 -0.0 +In 0.0 8.78064 5.85387 -0.0 0.0 0.000592 +In 0.0 5.85387 8.78064 -0.0 0.000592 -0.0 +In 8.78064 0.0 5.85387 -0.0 0.0 0.000592 +In 5.85387 0.0 8.78064 0.000592 0.0 -0.0 +In 8.78064 5.85387 0.0 -0.0 0.000592 -0.0 +In 5.85387 8.78064 0.0 0.000592 0.0 -0.0 +In 14.63384 14.63384 14.63384 0.001287 0.001287 0.001287 +In 14.63477 14.63477 2.9265 -0.000416 -0.000416 0.000416 +In 14.63477 2.9265 14.63477 -0.000416 0.000416 -0.000416 +In 2.9265 14.63477 14.63477 0.000416 -0.000416 -0.000416 +In 14.63384 2.92744 2.92744 0.001287 -0.001287 -0.001287 +In 2.92744 14.63384 2.92744 -0.001287 0.001287 -0.001287 +In 2.92744 2.92744 14.63384 -0.001287 -0.001287 0.001287 +In 2.9265 2.9265 2.9265 0.000416 0.000416 0.000416 +In 17.56083 14.63387 11.70714 0.000654 -0.000227 -0.000183 +In 17.56083 11.70714 14.63387 0.000654 -0.000183 -0.000227 +In 14.63387 17.56083 11.70714 -0.000227 0.000654 -0.000183 +In 14.63387 11.70714 17.56083 -0.000227 -0.000183 0.000654 +In 11.70714 17.56083 14.63387 -0.000183 0.000654 -0.000227 +In 11.70714 14.63387 17.56083 -0.000183 -0.000227 0.000654 +In 0.00044 14.63387 5.85413 -0.000654 -0.000227 0.000183 +In 14.63387 0.00044 5.85413 -0.000227 -0.000654 0.000183 +In 0.00044 5.85413 14.63387 -0.000654 0.000183 -0.000227 +In 14.63387 5.85413 0.00044 -0.000227 0.000183 -0.000654 +In 0.00044 11.70714 2.92741 -0.000654 -0.000183 0.000227 +In 5.85413 0.00044 14.63387 0.000183 -0.000654 -0.000227 +In 5.85413 14.63387 0.00044 0.000183 -0.000227 -0.000654 +In 11.70714 0.00044 2.92741 -0.000183 -0.000654 0.000227 +In 0.00044 2.92741 11.70714 -0.000654 0.000227 -0.000183 +In 11.70714 2.92741 0.00044 -0.000183 0.000227 -0.000654 +In 17.56083 5.85413 2.92741 0.000654 0.000183 0.000227 +In 2.92741 0.00044 11.70714 0.000227 -0.000654 -0.000183 +In 17.56083 2.92741 5.85413 0.000654 0.000227 0.000183 +In 2.92741 11.70714 0.00044 0.000227 -0.000183 -0.000654 +In 5.85413 17.56083 2.92741 0.000183 0.000654 0.000227 +In 2.92741 17.56083 5.85413 0.000227 0.000654 0.000183 +In 5.85413 2.92741 17.56083 0.000183 0.000227 0.000654 +In 2.92741 5.85413 17.56083 0.000227 0.000183 0.000654 +In 0.0 0.0 8.78064 -0.0 0.0 -0.0 +In 0.0 8.78064 0.0 -0.0 0.0 -0.0 +In 8.78064 0.0 0.0 -0.0 0.0 -0.0 +In 0.0 0.0 14.63425 -0.0 0.0 0.001104 +In 0.0 14.63425 0.0 -0.0 0.001104 -0.0 +In 14.63425 0.0 0.0 0.001104 0.0 -0.0 +In 0.0 0.0 2.92702 -0.0 0.0 -0.001104 +In 0.0 2.92702 0.0 -0.0 -0.001104 -0.0 +In 2.92702 0.0 0.0 -0.001104 0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 +P 10.18006 10.18006 10.18006 -0.014631 -0.014631 -0.014631 +P 10.18006 7.38122 7.38122 -0.014631 0.014631 0.014631 +P 7.38122 10.18006 7.38122 0.014631 -0.014631 0.014631 +P 7.38122 7.38122 10.18006 0.014631 0.014631 -0.014631 +P 13.17069 10.24142 7.31986 0.002401 -0.000886 0.000886 +P 13.17069 7.31986 10.24142 0.002401 0.000886 -0.000886 +P 10.24142 13.17069 7.31986 -0.000886 0.002401 0.000886 +P 10.24142 7.31986 13.17069 -0.000886 0.000886 0.002401 +P 7.31986 13.17069 10.24142 0.000886 0.002401 -0.000886 +P 7.31986 10.24142 13.17069 0.000886 -0.000886 0.002401 +P 10.24142 10.24142 4.39058 -0.000886 -0.000886 -0.002401 +P 10.24142 4.39058 10.24142 -0.000886 -0.002401 -0.000886 +P 4.39058 10.24142 10.24142 -0.002401 -0.000886 -0.000886 +P 7.31986 7.31986 4.39058 0.000886 0.000886 -0.002401 +P 7.31986 4.39058 7.31986 0.000886 -0.002401 0.000886 +P 4.39058 7.31986 7.31986 -0.002401 0.000886 0.000886 +P 13.15853 13.15853 10.24007 -0.010033 -0.010033 -0.002878 +P 13.15853 10.24007 13.15853 -0.010033 -0.002878 -0.010033 +P 10.24007 13.15853 13.15853 -0.002878 -0.010033 -0.010033 +P 13.15853 7.3212 4.40274 -0.010033 0.002878 0.010033 +P 13.15853 4.40274 7.3212 -0.010033 0.010033 0.002878 +P 7.3212 13.15853 4.40274 0.002878 -0.010033 0.010033 +P 4.40274 13.15853 7.3212 0.010033 -0.010033 0.002878 +P 7.3212 4.40274 13.15853 0.002878 0.010033 -0.010033 +P 4.40274 7.3212 13.15853 0.010033 0.002878 -0.010033 +P 10.24007 4.40274 4.40274 -0.002878 0.010033 0.010033 +P 4.40274 10.24007 4.40274 0.010033 -0.002878 0.010033 +P 4.40274 4.40274 10.24007 0.010033 0.010033 -0.002878 +P 16.09787 10.24513 10.24513 -0.00084 0.000524 0.000524 +P 10.24513 16.09787 10.24513 0.000524 -0.00084 0.000524 +P 10.24513 10.24513 16.09787 0.000524 0.000524 -0.00084 +P 16.09787 7.31614 7.31614 -0.00084 -0.000524 -0.000524 +P 13.17065 13.17065 4.39062 -0.001523 -0.001523 0.001523 +P 13.17065 4.39062 13.17065 -0.001523 0.001523 -0.001523 +P 7.31614 16.09787 7.31614 -0.000524 -0.00084 -0.000524 +P 7.31614 7.31614 16.09787 -0.000524 -0.000524 -0.00084 +P 4.39062 13.17065 13.17065 0.001523 -0.001523 -0.001523 +P 10.24513 7.31614 1.46341 0.000524 -0.000524 0.00084 +P 7.31614 10.24513 1.46341 -0.000524 0.000524 0.00084 +P 10.24513 1.46341 7.31614 0.000524 0.00084 -0.000524 +P 7.31614 1.46341 10.24513 -0.000524 0.00084 0.000524 +P 1.46341 10.24513 7.31614 0.00084 0.000524 -0.000524 +P 1.46341 7.31614 10.24513 0.00084 -0.000524 0.000524 +P 4.39062 4.39062 4.39062 0.001523 0.001523 0.001523 +P 16.09694 13.17019 7.31763 -0.001403 -0.000401 3.1e-5 +P 13.17019 16.09694 7.31763 -0.000401 -0.001403 3.1e-5 +P 16.09694 7.31763 13.17019 -0.001403 3.1e-5 -0.000401 +P 13.17019 7.31763 16.09694 -0.000401 3.1e-5 -0.001403 +P 7.31763 16.09694 13.17019 3.1e-5 -0.001403 -0.000401 +P 7.31763 13.17019 16.09694 3.1e-5 -0.000401 -0.001403 +P 16.09694 10.24365 4.39108 -0.001403 -3.1e-5 0.000401 +P 16.09694 4.39108 10.24365 -0.001403 0.000401 -3.1e-5 +P 10.24365 16.09694 4.39108 -3.1e-5 -0.001403 0.000401 +P 10.24365 4.39108 16.09694 -3.1e-5 0.000401 -0.001403 +P 4.39108 16.09694 10.24365 0.000401 -0.001403 -3.1e-5 +P 4.39108 10.24365 16.09694 0.000401 -3.1e-5 -0.001403 +P 13.17019 10.24365 1.46434 -0.000401 -3.1e-5 0.001403 +P 10.24365 13.17019 1.46434 -3.1e-5 -0.000401 0.001403 +P 13.17019 1.46434 10.24365 -0.000401 0.001403 -3.1e-5 +P 10.24365 1.46434 13.17019 -3.1e-5 0.001403 -0.000401 +P 1.46434 13.17019 10.24365 0.001403 -0.000401 -3.1e-5 +P 1.46434 10.24365 13.17019 0.001403 -3.1e-5 -0.000401 +P 7.31763 4.39108 1.46434 3.1e-5 0.000401 0.001403 +P 7.31763 1.46434 4.39108 3.1e-5 0.001403 0.000401 +P 4.39108 7.31763 1.46434 0.000401 3.1e-5 0.001403 +P 4.39108 1.46434 7.31763 0.000401 0.001403 3.1e-5 +P 1.46434 7.31763 4.39108 0.001403 3.1e-5 0.000401 +P 1.46434 4.39108 7.31763 0.001403 0.000401 3.1e-5 +P 16.09649 13.1698 13.1698 -0.004986 -0.004793 -0.004793 +P 13.1698 16.09649 13.1698 -0.004793 -0.004986 -0.004793 +P 13.1698 13.1698 16.09649 -0.004793 -0.004793 -0.004986 +P 16.09649 4.39148 4.39148 -0.004986 0.004793 0.004793 +P 4.39148 16.09649 4.39148 0.004793 -0.004986 0.004793 +P 4.39148 4.39148 16.09649 0.004793 0.004793 -0.004986 +P 13.1698 4.39148 1.46478 -0.004793 0.004793 0.004986 +P 13.1698 1.46478 4.39148 -0.004793 0.004986 0.004793 +P 4.39148 13.1698 1.46478 0.004793 -0.004793 0.004986 +P 1.46478 13.1698 4.39148 0.004986 -0.004793 0.004793 +P 4.39148 1.46478 13.1698 0.004793 0.004986 -0.004793 +P 1.46478 4.39148 13.1698 0.004986 0.004793 -0.004793 +P 16.09589 16.09589 10.24345 -0.003055 -0.003055 -0.003079 +P 16.09589 10.24345 16.09589 -0.003055 -0.003079 -0.003055 +P 10.24345 16.09589 16.09589 -0.003079 -0.003055 -0.003055 +P 16.09589 7.31782 1.46539 -0.003055 0.003079 0.003055 +P 16.09589 1.46539 7.31782 -0.003055 0.003055 0.003079 +P 7.31782 16.09589 1.46539 0.003079 -0.003055 0.003055 +P 1.46539 16.09589 7.31782 0.003055 -0.003055 0.003079 +P 7.31782 1.46539 16.09589 0.003079 0.003055 -0.003055 +P 1.46539 7.31782 16.09589 0.003055 0.003079 -0.003055 +P 10.24345 1.46539 1.46539 -0.003079 0.003055 0.003055 +P 1.46539 10.24345 1.46539 0.003055 -0.003079 0.003055 +P 1.46539 1.46539 10.24345 0.003055 0.003055 -0.003079 +P 16.09774 16.09774 4.39083 -7.0e-5 -7.0e-5 0.002031 +P 16.09774 4.39083 16.09774 -7.0e-5 0.002031 -7.0e-5 +P 16.09774 13.17045 1.46354 -7.0e-5 -0.002031 7.0e-5 +P 4.39083 16.09774 16.09774 0.002031 -7.0e-5 -7.0e-5 +P 13.17045 16.09774 1.46354 -0.002031 -7.0e-5 7.0e-5 +P 16.09774 1.46354 13.17045 -7.0e-5 7.0e-5 -0.002031 +P 13.17045 1.46354 16.09774 -0.002031 7.0e-5 -7.0e-5 +P 1.46354 16.09774 13.17045 7.0e-5 -7.0e-5 -0.002031 +P 1.46354 13.17045 16.09774 7.0e-5 -0.002031 -7.0e-5 +P 4.39083 1.46354 1.46354 0.002031 7.0e-5 7.0e-5 +P 1.46354 4.39083 1.46354 7.0e-5 0.002031 7.0e-5 +P 1.46354 1.46354 4.39083 7.0e-5 7.0e-5 0.002031 +P 16.09758 16.09758 16.09758 -0.001032 -0.001032 -0.001032 +P 16.09758 1.4637 1.4637 -0.001032 0.001032 0.001032 +P 1.4637 16.09758 1.4637 0.001032 -0.001032 0.001032 +P 1.4637 1.4637 16.09758 0.001032 0.001032 -0.001032 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91902011 stress="-9.86444 -0.0 -0.0 -0.0 -9.86444 0.0 -0.0 0.0 -9.86444" pbc="T T T" +In 11.68877 11.68877 8.77623 -0.001159 -0.001159 -0.000875 +In 11.68877 8.77623 11.68877 -0.001159 -0.000875 -0.001159 +In 8.77623 11.68877 11.68877 -0.000875 -0.001159 -0.001159 +In 11.68877 8.78504 5.8725 -0.001159 0.000875 0.001159 +In 11.68877 5.8725 8.78504 -0.001159 0.001159 0.000875 +In 8.78504 11.68877 5.8725 0.000875 -0.001159 0.001159 +In 8.78504 5.8725 11.68877 0.000875 0.001159 -0.001159 +In 5.8725 11.68877 8.78504 0.001159 -0.001159 0.000875 +In 5.8725 8.78504 11.68877 0.001159 0.000875 -0.001159 +In 8.77623 5.8725 5.8725 -0.000875 0.001159 0.001159 +In 5.8725 8.77623 5.8725 0.001159 -0.000875 0.001159 +In 5.8725 5.8725 8.77623 0.001159 0.001159 -0.000875 +In 14.63869 8.78064 8.78064 0.002622 -0.0 0.0 +In 8.78064 14.63869 8.78064 0.0 0.002622 0.0 +In 8.78064 8.78064 14.63869 0.0 -0.0 0.002622 +In 8.78064 8.78064 2.92258 0.0 -0.0 -0.002622 +In 8.78064 2.92258 8.78064 0.0 -0.002622 0.0 +In 2.92258 8.78064 8.78064 -0.002622 -0.0 0.0 +In 14.6296 11.70689 11.70689 0.00078 -0.001164 -0.001164 +In 11.70689 14.6296 11.70689 -0.001164 0.00078 -0.001164 +In 11.70689 11.70689 14.6296 -0.001164 -0.001164 0.00078 +In 14.63375 11.7073 5.85397 0.000186 0.000174 -0.000174 +In 11.7073 14.63375 5.85397 0.000174 0.000186 -0.000174 +In 14.63375 5.85397 11.7073 0.000186 -0.000174 0.000174 +In 11.7073 5.85397 14.63375 0.000174 -0.000174 0.000186 +In 5.85397 14.63375 11.7073 -0.000174 0.000186 0.000174 +In 5.85397 11.7073 14.63375 -0.000174 0.000174 0.000186 +In 14.6296 5.85439 5.85439 0.00078 0.001164 0.001164 +In 11.7073 11.7073 2.92753 0.000174 0.000174 -0.000186 +In 11.7073 2.92753 11.7073 0.000174 -0.000186 0.000174 +In 5.85439 14.6296 5.85439 0.001164 0.00078 0.001164 +In 5.85439 5.85439 14.6296 0.001164 0.001164 0.00078 +In 2.92753 11.7073 11.7073 -0.000186 0.000174 0.000174 +In 11.70689 5.85439 2.93168 -0.001164 0.001164 -0.00078 +In 11.70689 2.93168 5.85439 -0.001164 -0.00078 0.001164 +In 5.85439 11.70689 2.93168 0.001164 -0.001164 -0.00078 +In 2.93168 11.70689 5.85439 -0.00078 -0.001164 0.001164 +In 5.85439 2.93168 11.70689 0.001164 -0.00078 -0.001164 +In 2.93168 5.85439 11.70689 -0.00078 0.001164 -0.001164 +In 5.85397 5.85397 2.92753 -0.000174 -0.000174 -0.000186 +In 5.85397 2.92753 5.85397 -0.000174 -0.000186 -0.000174 +In 2.92753 5.85397 5.85397 -0.000186 -0.000174 -0.000174 +In 14.62913 14.62913 8.78222 -0.004046 -0.004046 0.000741 +In 14.62913 8.78222 14.62913 -0.004046 0.000741 -0.004046 +In 8.78222 14.62913 14.62913 0.000741 -0.004046 -0.004046 +In 14.62913 8.77905 2.93215 -0.004046 -0.000741 0.004046 +In 14.62913 2.93215 8.77905 -0.004046 0.004046 -0.000741 +In 8.77905 14.62913 2.93215 -0.000741 -0.004046 0.004046 +In 8.77905 2.93215 14.62913 -0.000741 0.004046 -0.004046 +In 2.93215 14.62913 8.77905 0.004046 -0.004046 -0.000741 +In 2.93215 8.77905 14.62913 0.004046 -0.000741 -0.004046 +In 8.78222 2.93215 2.93215 0.000741 0.004046 0.004046 +In 2.93215 8.78222 2.93215 0.004046 0.000741 0.004046 +In 2.93215 2.93215 8.78222 0.004046 0.004046 0.000741 +In -0.0 11.70738 8.78064 0.0 -0.000297 0.0 +In -0.0 8.78064 11.70738 0.0 -0.0 -0.000297 +In 11.70738 0.0 8.78064 -0.000297 -0.0 0.0 +In 8.78064 0.0 11.70738 0.0 -0.0 -0.000297 +In 11.70738 8.78064 -0.0 -0.000297 -0.0 0.0 +In 8.78064 11.70738 -0.0 0.0 -0.000297 0.0 +In -0.0 8.78064 5.85389 0.0 -0.0 0.000297 +In -0.0 5.85389 8.78064 0.0 0.000297 0.0 +In 8.78064 0.0 5.85389 0.0 -0.0 0.000297 +In 5.85389 0.0 8.78064 0.000297 -0.0 0.0 +In 8.78064 5.85389 -0.0 0.0 0.000297 0.0 +In 5.85389 8.78064 -0.0 0.000297 -0.0 0.0 +In 14.6339 14.6339 14.6339 -0.000346 -0.000346 -0.000346 +In 14.63475 14.63475 2.92652 -0.000839 -0.000839 0.000839 +In 14.63475 2.92652 14.63475 -0.000839 0.000839 -0.000839 +In 2.92652 14.63475 14.63475 0.000839 -0.000839 -0.000839 +In 14.6339 2.92738 2.92738 -0.000346 0.000346 0.000346 +In 2.92738 14.6339 2.92738 0.000346 -0.000346 0.000346 +In 2.92738 2.92738 14.6339 0.000346 0.000346 -0.000346 +In 2.92652 2.92652 2.92652 0.000839 0.000839 0.000839 +In 17.56087 14.63386 11.70713 -0.000344 -0.0008 -0.001039 +In 17.56087 11.70713 14.63386 -0.000344 -0.001039 -0.0008 +In 14.63386 17.56087 11.70713 -0.0008 -0.000344 -0.001039 +In 14.63386 11.70713 17.56087 -0.0008 -0.001039 -0.000344 +In 11.70713 17.56087 14.63386 -0.001039 -0.000344 -0.0008 +In 11.70713 14.63386 17.56087 -0.001039 -0.0008 -0.000344 +In 0.00041 14.63386 5.85414 0.000344 -0.0008 0.001039 +In 14.63386 0.00041 5.85414 -0.0008 0.000344 0.001039 +In 0.00041 5.85414 14.63386 0.000344 0.001039 -0.0008 +In 14.63386 5.85414 0.00041 -0.0008 0.001039 0.000344 +In 0.00041 11.70713 2.92742 0.000344 -0.001039 0.0008 +In 5.85414 0.00041 14.63386 0.001039 0.000344 -0.0008 +In 5.85414 14.63386 0.00041 0.001039 -0.0008 0.000344 +In 11.70713 0.00041 2.92742 -0.001039 0.000344 0.0008 +In 0.00041 2.92742 11.70713 0.000344 0.0008 -0.001039 +In 11.70713 2.92742 0.00041 -0.001039 0.0008 0.000344 +In 17.56087 5.85414 2.92742 -0.000344 0.001039 0.0008 +In 2.92742 0.00041 11.70713 0.0008 0.000344 -0.001039 +In 17.56087 2.92742 5.85414 -0.000344 0.0008 0.001039 +In 2.92742 11.70713 0.00041 0.0008 -0.001039 0.000344 +In 5.85414 17.56087 2.92742 0.001039 -0.000344 0.0008 +In 2.92742 17.56087 5.85414 0.0008 -0.000344 0.001039 +In 5.85414 2.92742 17.56087 0.001039 0.0008 -0.000344 +In 2.92742 5.85414 17.56087 0.0008 0.001039 -0.000344 +In -0.0 0.0 8.78064 0.0 -0.0 0.0 +In -0.0 8.78064 -0.0 0.0 -0.0 0.0 +In 8.78064 0.0 -0.0 0.0 -0.0 0.0 +In -0.0 0.0 14.63431 0.0 -0.0 -0.000157 +In -0.0 14.63431 -0.0 0.0 -0.000157 0.0 +In 14.63431 0.0 -0.0 -0.000157 -0.0 0.0 +In -0.0 0.0 2.92697 0.0 -0.0 0.000157 +In -0.0 2.92697 -0.0 0.0 0.000157 0.0 +In 2.92697 0.0 -0.0 0.000157 -0.0 0.0 +P 8.78064 8.78064 8.78064 0.0 -0.0 0.0 +P 10.17935 10.17935 10.17935 -0.009692 -0.009692 -0.009692 +P 10.17935 7.38192 7.38192 -0.009692 0.009692 0.009692 +P 7.38192 10.17935 7.38192 0.009692 -0.009692 0.009692 +P 7.38192 7.38192 10.17935 0.009692 0.009692 -0.009692 +P 13.17081 10.24137 7.3199 0.002032 -0.000308 0.000308 +P 13.17081 7.3199 10.24137 0.002032 0.000308 -0.000308 +P 10.24137 13.17081 7.3199 -0.000308 0.002032 0.000308 +P 10.24137 7.3199 13.17081 -0.000308 0.000308 0.002032 +P 7.3199 13.17081 10.24137 0.000308 0.002032 -0.000308 +P 7.3199 10.24137 13.17081 0.000308 -0.000308 0.002032 +P 10.24137 10.24137 4.39047 -0.000308 -0.000308 -0.002032 +P 10.24137 4.39047 10.24137 -0.000308 -0.002032 -0.000308 +P 4.39047 10.24137 10.24137 -0.002032 -0.000308 -0.000308 +P 7.3199 7.3199 4.39047 0.000308 0.000308 -0.002032 +P 7.3199 4.39047 7.3199 0.000308 -0.002032 0.000308 +P 4.39047 7.3199 7.3199 -0.002032 0.000308 0.000308 +P 13.15805 13.15805 10.23993 -0.004915 -0.004915 0.000527 +P 13.15805 10.23993 13.15805 -0.004915 0.000527 -0.004915 +P 10.23993 13.15805 13.15805 0.000527 -0.004915 -0.004915 +P 13.15805 7.32134 4.40323 -0.004915 -0.000527 0.004915 +P 13.15805 4.40323 7.32134 -0.004915 0.004915 -0.000527 +P 7.32134 13.15805 4.40323 -0.000527 -0.004915 0.004915 +P 4.40323 13.15805 7.32134 0.004915 -0.004915 -0.000527 +P 7.32134 4.40323 13.15805 -0.000527 0.004915 -0.004915 +P 4.40323 7.32134 13.15805 0.004915 -0.000527 -0.004915 +P 10.23993 4.40323 4.40323 0.000527 0.004915 0.004915 +P 4.40323 10.23993 4.40323 0.004915 0.000527 0.004915 +P 4.40323 4.40323 10.23993 0.004915 0.004915 0.000527 +P 16.09783 10.24516 10.24516 0.00065 0.00018 0.00018 +P 10.24516 16.09783 10.24516 0.00018 0.00065 0.00018 +P 10.24516 10.24516 16.09783 0.00018 0.00018 0.00065 +P 16.09783 7.31612 7.31612 0.00065 -0.00018 -0.00018 +P 13.17058 13.17058 4.3907 -0.000614 -0.000614 0.000614 +P 13.17058 4.3907 13.17058 -0.000614 0.000614 -0.000614 +P 7.31612 16.09783 7.31612 -0.00018 0.00065 -0.00018 +P 7.31612 7.31612 16.09783 -0.00018 -0.00018 0.00065 +P 4.3907 13.17058 13.17058 0.000614 -0.000614 -0.000614 +P 10.24516 7.31612 1.46345 0.00018 -0.00018 -0.00065 +P 7.31612 10.24516 1.46345 -0.00018 0.00018 -0.00065 +P 10.24516 1.46345 7.31612 0.00018 -0.00065 -0.00018 +P 7.31612 1.46345 10.24516 -0.00018 -0.00065 0.00018 +P 1.46345 10.24516 7.31612 -0.00065 0.00018 -0.00018 +P 1.46345 7.31612 10.24516 -0.00065 -0.00018 0.00018 +P 4.3907 4.3907 4.3907 0.000614 0.000614 0.000614 +P 16.09687 13.17017 7.31763 -0.000641 -0.000214 7.8e-5 +P 13.17017 16.09687 7.31763 -0.000214 -0.000641 7.8e-5 +P 16.09687 7.31763 13.17017 -0.000641 7.8e-5 -0.000214 +P 13.17017 7.31763 16.09687 -0.000214 7.8e-5 -0.000641 +P 7.31763 16.09687 13.17017 7.8e-5 -0.000641 -0.000214 +P 7.31763 13.17017 16.09687 7.8e-5 -0.000214 -0.000641 +P 16.09687 10.24365 4.3911 -0.000641 -7.8e-5 0.000214 +P 16.09687 4.3911 10.24365 -0.000641 0.000214 -7.8e-5 +P 10.24365 16.09687 4.3911 -7.8e-5 -0.000641 0.000214 +P 10.24365 4.3911 16.09687 -7.8e-5 0.000214 -0.000641 +P 4.3911 16.09687 10.24365 0.000214 -0.000641 -7.8e-5 +P 4.3911 10.24365 16.09687 0.000214 -7.8e-5 -0.000641 +P 13.17017 10.24365 1.46441 -0.000214 -7.8e-5 0.000641 +P 10.24365 13.17017 1.46441 -7.8e-5 -0.000214 0.000641 +P 13.17017 1.46441 10.24365 -0.000214 0.000641 -7.8e-5 +P 10.24365 1.46441 13.17017 -7.8e-5 0.000641 -0.000214 +P 1.46441 13.17017 10.24365 0.000641 -0.000214 -7.8e-5 +P 1.46441 10.24365 13.17017 0.000641 -7.8e-5 -0.000214 +P 7.31763 4.3911 1.46441 7.8e-5 0.000214 0.000641 +P 7.31763 1.46441 4.3911 7.8e-5 0.000641 0.000214 +P 4.3911 7.31763 1.46441 0.000214 7.8e-5 0.000641 +P 4.3911 1.46441 7.31763 0.000214 0.000641 7.8e-5 +P 1.46441 7.31763 4.3911 0.000641 7.8e-5 0.000214 +P 1.46441 4.3911 7.31763 0.000641 0.000214 7.8e-5 +P 16.09625 13.16956 13.16956 -0.002041 -0.001755 -0.001755 +P 13.16956 16.09625 13.16956 -0.001755 -0.002041 -0.001755 +P 13.16956 13.16956 16.09625 -0.001755 -0.001755 -0.002041 +P 16.09625 4.39171 4.39171 -0.002041 0.001755 0.001755 +P 4.39171 16.09625 4.39171 0.001755 -0.002041 0.001755 +P 4.39171 4.39171 16.09625 0.001755 0.001755 -0.002041 +P 13.16956 4.39171 1.46502 -0.001755 0.001755 0.002041 +P 13.16956 1.46502 4.39171 -0.001755 0.002041 0.001755 +P 4.39171 13.16956 1.46502 0.001755 -0.001755 0.002041 +P 1.46502 13.16956 4.39171 0.002041 -0.001755 0.001755 +P 4.39171 1.46502 13.16956 0.001755 0.002041 -0.001755 +P 1.46502 4.39171 13.16956 0.002041 0.001755 -0.001755 +P 16.09574 16.09574 10.2433 -0.00208 -0.00208 -0.001569 +P 16.09574 10.2433 16.09574 -0.00208 -0.001569 -0.00208 +P 10.2433 16.09574 16.09574 -0.001569 -0.00208 -0.00208 +P 16.09574 7.31797 1.46553 -0.00208 0.001569 0.00208 +P 16.09574 1.46553 7.31797 -0.00208 0.00208 0.001569 +P 7.31797 16.09574 1.46553 0.001569 -0.00208 0.00208 +P 1.46553 16.09574 7.31797 0.00208 -0.00208 0.001569 +P 7.31797 1.46553 16.09574 0.001569 0.00208 -0.00208 +P 1.46553 7.31797 16.09574 0.00208 0.001569 -0.00208 +P 10.2433 1.46553 1.46553 -0.001569 0.00208 0.00208 +P 1.46553 10.2433 1.46553 0.00208 -0.001569 0.00208 +P 1.46553 1.46553 10.2433 0.00208 0.00208 -0.001569 +P 16.09773 16.09773 4.39092 0.000139 0.000139 0.000555 +P 16.09773 4.39092 16.09773 0.000139 0.000555 0.000139 +P 16.09773 13.17035 1.46354 0.000139 -0.000555 -0.000139 +P 4.39092 16.09773 16.09773 0.000555 0.000139 0.000139 +P 13.17035 16.09773 1.46354 -0.000555 0.000139 -0.000139 +P 16.09773 1.46354 13.17035 0.000139 -0.000139 -0.000555 +P 13.17035 1.46354 16.09773 -0.000555 -0.000139 0.000139 +P 1.46354 16.09773 13.17035 -0.000139 0.000139 -0.000555 +P 1.46354 13.17035 16.09773 -0.000139 -0.000555 0.000139 +P 4.39092 1.46354 1.46354 0.000555 -0.000139 -0.000139 +P 1.46354 4.39092 1.46354 -0.000139 0.000555 -0.000139 +P 1.46354 1.46354 4.39092 -0.000139 -0.000139 0.000555 +P 16.09753 16.09753 16.09753 -0.000276 -0.000276 -0.000276 +P 16.09753 1.46375 1.46375 -0.000276 0.000276 0.000276 +P 1.46375 16.09753 1.46375 0.000276 -0.000276 0.000276 +P 1.46375 1.46375 16.09753 0.000276 0.000276 -0.000276 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91907278 stress="-9.86638 -0.0 -0.0 -0.0 -9.86638 0.0 -0.0 0.0 -9.86638" pbc="T T T" +In 11.68892 11.68892 8.77627 -0.005405 -0.005405 -0.002501 +In 11.68892 8.77627 11.68892 -0.005405 -0.002501 -0.005405 +In 8.77627 11.68892 11.68892 -0.002501 -0.005405 -0.005405 +In 11.68892 8.78501 5.87236 -0.005405 0.002501 0.005405 +In 11.68892 5.87236 8.78501 -0.005405 0.005405 0.002501 +In 8.78501 11.68892 5.87236 0.002501 -0.005405 0.005405 +In 8.78501 5.87236 11.68892 0.002501 0.005405 -0.005405 +In 5.87236 11.68892 8.78501 0.005405 -0.005405 0.002501 +In 5.87236 8.78501 11.68892 0.005405 0.002501 -0.005405 +In 8.77627 5.87236 5.87236 -0.002501 0.005405 0.005405 +In 5.87236 8.77627 5.87236 0.005405 -0.002501 0.005405 +In 5.87236 5.87236 8.77627 0.005405 0.005405 -0.002501 +In 14.63885 8.78064 8.78064 0.000963 -0.0 -0.0 +In 8.78064 14.63885 8.78064 0.0 0.000963 -0.0 +In 8.78064 8.78064 14.63885 0.0 -0.0 0.000963 +In 8.78064 8.78064 2.92242 0.0 -0.0 -0.000963 +In 8.78064 2.92242 8.78064 0.0 -0.000963 -0.0 +In 2.92242 8.78064 8.78064 -0.000963 -0.0 -0.0 +In 14.62981 11.70691 11.70691 -0.003351 -0.002481 -0.002481 +In 11.70691 14.62981 11.70691 -0.002481 -0.003351 -0.002481 +In 11.70691 11.70691 14.62981 -0.002481 -0.002481 -0.003351 +In 14.63378 11.70734 5.85393 -0.000447 -0.000742 0.000742 +In 11.70734 14.63378 5.85393 -0.000742 -0.000447 0.000742 +In 14.63378 5.85393 11.70734 -0.000447 0.000742 -0.000742 +In 11.70734 5.85393 14.63378 -0.000742 0.000742 -0.000447 +In 5.85393 14.63378 11.70734 0.000742 -0.000447 -0.000742 +In 5.85393 11.70734 14.63378 0.000742 -0.000742 -0.000447 +In 14.62981 5.85437 5.85437 -0.003351 0.002481 0.002481 +In 11.70734 11.70734 2.92749 -0.000742 -0.000742 0.000447 +In 11.70734 2.92749 11.70734 -0.000742 0.000447 -0.000742 +In 5.85437 14.62981 5.85437 0.002481 -0.003351 0.002481 +In 5.85437 5.85437 14.62981 0.002481 0.002481 -0.003351 +In 2.92749 11.70734 11.70734 0.000447 -0.000742 -0.000742 +In 11.70691 5.85437 2.93147 -0.002481 0.002481 0.003351 +In 11.70691 2.93147 5.85437 -0.002481 0.003351 0.002481 +In 5.85437 11.70691 2.93147 0.002481 -0.002481 0.003351 +In 2.93147 11.70691 5.85437 0.003351 -0.002481 0.002481 +In 5.85437 2.93147 11.70691 0.002481 0.003351 -0.002481 +In 2.93147 5.85437 11.70691 0.003351 0.002481 -0.002481 +In 5.85393 5.85393 2.92749 0.000742 0.000742 0.000447 +In 5.85393 2.92749 5.85393 0.000742 0.000447 0.000742 +In 2.92749 5.85393 5.85393 0.000447 0.000742 0.000742 +In 14.62903 14.62903 8.78223 -0.005014 -0.005014 0.001093 +In 14.62903 8.78223 14.62903 -0.005014 0.001093 -0.005014 +In 8.78223 14.62903 14.62903 0.001093 -0.005014 -0.005014 +In 14.62903 8.77904 2.93224 -0.005014 -0.001093 0.005014 +In 14.62903 2.93224 8.77904 -0.005014 0.005014 -0.001093 +In 8.77904 14.62903 2.93224 -0.001093 -0.005014 0.005014 +In 8.77904 2.93224 14.62903 -0.001093 0.005014 -0.005014 +In 2.93224 14.62903 8.77904 0.005014 -0.005014 -0.001093 +In 2.93224 8.77904 14.62903 0.005014 -0.001093 -0.005014 +In 8.78223 2.93224 2.93224 0.001093 0.005014 0.005014 +In 2.93224 8.78223 2.93224 0.005014 0.001093 0.005014 +In 2.93224 2.93224 8.78223 0.005014 0.005014 0.001093 +In -0.0 11.70736 8.78064 0.0 4.6e-5 -0.0 +In -0.0 8.78064 11.70736 0.0 -0.0 4.6e-5 +In 11.70736 0.0 8.78064 4.6e-5 -0.0 -0.0 +In 8.78064 0.0 11.70736 0.0 -0.0 4.6e-5 +In 11.70736 8.78064 -0.0 4.6e-5 -0.0 -0.0 +In 8.78064 11.70736 -0.0 0.0 4.6e-5 -0.0 +In -0.0 8.78064 5.85392 0.0 -0.0 -4.6e-5 +In -0.0 5.85392 8.78064 0.0 -4.6e-5 -0.0 +In 8.78064 0.0 5.85392 0.0 -0.0 -4.6e-5 +In 5.85392 0.0 8.78064 -4.6e-5 -0.0 -0.0 +In 8.78064 5.85392 -0.0 0.0 -4.6e-5 -0.0 +In 5.85392 8.78064 -0.0 -4.6e-5 -0.0 -0.0 +In 14.63395 14.63395 14.63395 -0.001965 -0.001965 -0.001965 +In 14.63474 14.63474 2.92654 -0.001179 -0.001179 0.001179 +In 14.63474 2.92654 14.63474 -0.001179 0.001179 -0.001179 +In 2.92654 14.63474 14.63474 0.001179 -0.001179 -0.001179 +In 14.63395 2.92733 2.92733 -0.001965 0.001965 0.001965 +In 2.92733 14.63395 2.92733 0.001965 -0.001965 0.001965 +In 2.92733 2.92733 14.63395 0.001965 0.001965 -0.001965 +In 2.92654 2.92654 2.92654 0.001179 0.001179 0.001179 +In 17.56089 14.63385 11.70713 -0.001196 -0.001214 -0.001722 +In 17.56089 11.70713 14.63385 -0.001196 -0.001722 -0.001214 +In 14.63385 17.56089 11.70713 -0.001214 -0.001196 -0.001722 +In 14.63385 11.70713 17.56089 -0.001214 -0.001722 -0.001196 +In 11.70713 17.56089 14.63385 -0.001722 -0.001196 -0.001214 +In 11.70713 14.63385 17.56089 -0.001722 -0.001214 -0.001196 +In 0.00038 14.63385 5.85415 0.001196 -0.001214 0.001722 +In 14.63385 0.00038 5.85415 -0.001214 0.001196 0.001722 +In 0.00038 5.85415 14.63385 0.001196 0.001722 -0.001214 +In 14.63385 5.85415 0.00038 -0.001214 0.001722 0.001196 +In 0.00038 11.70713 2.92743 0.001196 -0.001722 0.001214 +In 5.85415 0.00038 14.63385 0.001722 0.001196 -0.001214 +In 5.85415 14.63385 0.00038 0.001722 -0.001214 0.001196 +In 11.70713 0.00038 2.92743 -0.001722 0.001196 0.001214 +In 0.00038 2.92743 11.70713 0.001196 0.001214 -0.001722 +In 11.70713 2.92743 0.00038 -0.001722 0.001214 0.001196 +In 17.56089 5.85415 2.92743 -0.001196 0.001722 0.001214 +In 2.92743 0.00038 11.70713 0.001214 0.001196 -0.001722 +In 17.56089 2.92743 5.85415 -0.001196 0.001214 0.001722 +In 2.92743 11.70713 0.00038 0.001214 -0.001722 0.001196 +In 5.85415 17.56089 2.92743 0.001722 -0.001196 0.001214 +In 2.92743 17.56089 5.85415 0.001214 -0.001196 0.001722 +In 5.85415 2.92743 17.56089 0.001722 0.001214 -0.001196 +In 2.92743 5.85415 17.56089 0.001214 0.001722 -0.001196 +In -0.0 0.0 8.78064 0.0 -0.0 -0.0 +In -0.0 8.78064 -0.0 0.0 -0.0 -0.0 +In 8.78064 0.0 -0.0 0.0 -0.0 -0.0 +In -0.0 0.0 14.63435 0.0 -0.0 -0.001354 +In -0.0 14.63435 -0.0 0.0 -0.001354 -0.0 +In 14.63435 0.0 -0.0 -0.001354 -0.0 -0.0 +In -0.0 0.0 2.92693 0.0 -0.0 0.001354 +In -0.0 2.92693 -0.0 0.0 0.001354 -0.0 +In 2.92693 0.0 -0.0 0.001354 -0.0 -0.0 +P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +P 10.1788 10.1788 10.1788 -0.005915 -0.005915 -0.005915 +P 10.1788 7.38247 7.38247 -0.005915 0.005915 0.005915 +P 7.38247 10.1788 7.38247 0.005915 -0.005915 0.005915 +P 7.38247 7.38247 10.1788 0.005915 0.005915 -0.005915 +P 13.1709 10.24134 7.31993 0.001796 0.000153 -0.000153 +P 13.1709 7.31993 10.24134 0.001796 -0.000153 0.000153 +P 10.24134 13.1709 7.31993 0.000153 0.001796 -0.000153 +P 10.24134 7.31993 13.1709 0.000153 -0.000153 0.001796 +P 7.31993 13.1709 10.24134 -0.000153 0.001796 0.000153 +P 7.31993 10.24134 13.1709 -0.000153 0.000153 0.001796 +P 10.24134 10.24134 4.39038 0.000153 0.000153 -0.001796 +P 10.24134 4.39038 10.24134 0.000153 -0.001796 0.000153 +P 4.39038 10.24134 10.24134 -0.001796 0.000153 0.000153 +P 7.31993 7.31993 4.39038 -0.000153 -0.000153 -0.001796 +P 7.31993 4.39038 7.31993 -0.000153 -0.001796 -0.000153 +P 4.39038 7.31993 7.31993 -0.001796 -0.000153 -0.000153 +P 13.15767 13.15767 10.23982 -0.000985 -0.000985 0.003076 +P 13.15767 10.23982 13.15767 -0.000985 0.003076 -0.000985 +P 10.23982 13.15767 13.15767 0.003076 -0.000985 -0.000985 +P 13.15767 7.32145 4.40361 -0.000985 -0.003076 0.000985 +P 13.15767 4.40361 7.32145 -0.000985 0.000985 -0.003076 +P 7.32145 13.15767 4.40361 -0.003076 -0.000985 0.000985 +P 4.40361 13.15767 7.32145 0.000985 -0.000985 -0.003076 +P 7.32145 4.40361 13.15767 -0.003076 0.000985 -0.000985 +P 4.40361 7.32145 13.15767 0.000985 -0.003076 -0.000985 +P 10.23982 4.40361 4.40361 0.003076 0.000985 0.000985 +P 4.40361 10.23982 4.40361 0.000985 0.003076 0.000985 +P 4.40361 4.40361 10.23982 0.000985 0.000985 0.003076 +P 16.0978 10.24518 10.24518 0.001829 -8.5e-5 -8.5e-5 +P 10.24518 16.0978 10.24518 -8.5e-5 0.001829 -8.5e-5 +P 10.24518 10.24518 16.0978 -8.5e-5 -8.5e-5 0.001829 +P 16.0978 7.3161 7.3161 0.001829 8.5e-5 8.5e-5 +P 13.17052 13.17052 4.39075 0.000112 0.000112 -0.000112 +P 13.17052 4.39075 13.17052 0.000112 -0.000112 0.000112 +P 7.3161 16.0978 7.3161 8.5e-5 0.001829 8.5e-5 +P 7.3161 7.3161 16.0978 8.5e-5 8.5e-5 0.001829 +P 4.39075 13.17052 13.17052 -0.000112 0.000112 0.000112 +P 10.24518 7.3161 1.46348 -8.5e-5 8.5e-5 -0.001829 +P 7.3161 10.24518 1.46348 8.5e-5 -8.5e-5 -0.001829 +P 10.24518 1.46348 7.3161 -8.5e-5 -0.001829 8.5e-5 +P 7.3161 1.46348 10.24518 8.5e-5 -0.001829 -8.5e-5 +P 1.46348 10.24518 7.3161 -0.001829 -8.5e-5 8.5e-5 +P 1.46348 7.3161 10.24518 -0.001829 8.5e-5 -8.5e-5 +P 4.39075 4.39075 4.39075 -0.000112 -0.000112 -0.000112 +P 16.09682 13.17016 7.31763 -5.9e-5 -6.7e-5 8.7e-5 +P 13.17016 16.09682 7.31763 -6.7e-5 -5.9e-5 8.7e-5 +P 16.09682 7.31763 13.17016 -5.9e-5 8.7e-5 -6.7e-5 +P 13.17016 7.31763 16.09682 -6.7e-5 8.7e-5 -5.9e-5 +P 7.31763 16.09682 13.17016 8.7e-5 -5.9e-5 -6.7e-5 +P 7.31763 13.17016 16.09682 8.7e-5 -6.7e-5 -5.9e-5 +P 16.09682 10.24365 4.39112 -5.9e-5 -8.7e-5 6.7e-5 +P 16.09682 4.39112 10.24365 -5.9e-5 6.7e-5 -8.7e-5 +P 10.24365 16.09682 4.39112 -8.7e-5 -5.9e-5 6.7e-5 +P 10.24365 4.39112 16.09682 -8.7e-5 6.7e-5 -5.9e-5 +P 4.39112 16.09682 10.24365 6.7e-5 -5.9e-5 -8.7e-5 +P 4.39112 10.24365 16.09682 6.7e-5 -8.7e-5 -5.9e-5 +P 13.17016 10.24365 1.46446 -6.7e-5 -8.7e-5 5.9e-5 +P 10.24365 13.17016 1.46446 -8.7e-5 -6.7e-5 5.9e-5 +P 13.17016 1.46446 10.24365 -6.7e-5 5.9e-5 -8.7e-5 +P 10.24365 1.46446 13.17016 -8.7e-5 5.9e-5 -6.7e-5 +P 1.46446 13.17016 10.24365 5.9e-5 -6.7e-5 -8.7e-5 +P 1.46446 10.24365 13.17016 5.9e-5 -8.7e-5 -6.7e-5 +P 7.31763 4.39112 1.46446 8.7e-5 6.7e-5 5.9e-5 +P 7.31763 1.46446 4.39112 8.7e-5 5.9e-5 6.7e-5 +P 4.39112 7.31763 1.46446 6.7e-5 8.7e-5 5.9e-5 +P 4.39112 1.46446 7.31763 6.7e-5 5.9e-5 8.7e-5 +P 1.46446 7.31763 4.39112 5.9e-5 8.7e-5 6.7e-5 +P 1.46446 4.39112 7.31763 5.9e-5 6.7e-5 8.7e-5 +P 16.09606 13.16938 13.16938 0.00023 0.000571 0.000571 +P 13.16938 16.09606 13.16938 0.000571 0.00023 0.000571 +P 13.16938 13.16938 16.09606 0.000571 0.000571 0.00023 +P 16.09606 4.39189 4.39189 0.00023 -0.000571 -0.000571 +P 4.39189 16.09606 4.39189 -0.000571 0.00023 -0.000571 +P 4.39189 4.39189 16.09606 -0.000571 -0.000571 0.00023 +P 13.16938 4.39189 1.46521 0.000571 -0.000571 -0.00023 +P 13.16938 1.46521 4.39189 0.000571 -0.00023 -0.000571 +P 4.39189 13.16938 1.46521 -0.000571 0.000571 -0.00023 +P 1.46521 13.16938 4.39189 -0.00023 0.000571 -0.000571 +P 4.39189 1.46521 13.16938 -0.000571 -0.00023 0.000571 +P 1.46521 4.39189 13.16938 -0.00023 -0.000571 0.000571 +P 16.09563 16.09563 10.24319 -0.001336 -0.001336 -0.000394 +P 16.09563 10.24319 16.09563 -0.001336 -0.000394 -0.001336 +P 10.24319 16.09563 16.09563 -0.000394 -0.001336 -0.001336 +P 16.09563 7.31809 1.46565 -0.001336 0.000394 0.001336 +P 16.09563 1.46565 7.31809 -0.001336 0.001336 0.000394 +P 7.31809 16.09563 1.46565 0.000394 -0.001336 0.001336 +P 1.46565 16.09563 7.31809 0.001336 -0.001336 0.000394 +P 7.31809 1.46565 16.09563 0.000394 0.001336 -0.001336 +P 1.46565 7.31809 16.09563 0.001336 0.000394 -0.001336 +P 10.24319 1.46565 1.46565 -0.000394 0.001336 0.001336 +P 1.46565 10.24319 1.46565 0.001336 -0.000394 0.001336 +P 1.46565 1.46565 10.24319 0.001336 0.001336 -0.000394 +P 16.09773 16.09773 4.391 0.000295 0.000295 -0.000591 +P 16.09773 4.391 16.09773 0.000295 -0.000591 0.000295 +P 16.09773 13.17027 1.46354 0.000295 0.000591 -0.000295 +P 4.391 16.09773 16.09773 -0.000591 0.000295 0.000295 +P 13.17027 16.09773 1.46354 0.000591 0.000295 -0.000295 +P 16.09773 1.46354 13.17027 0.000295 -0.000295 0.000591 +P 13.17027 1.46354 16.09773 0.000591 -0.000295 0.000295 +P 1.46354 16.09773 13.17027 -0.000295 0.000295 0.000591 +P 1.46354 13.17027 16.09773 -0.000295 0.000591 0.000295 +P 4.391 1.46354 1.46354 -0.000591 -0.000295 -0.000295 +P 1.46354 4.391 1.46354 -0.000295 -0.000591 -0.000295 +P 1.46354 1.46354 4.391 -0.000295 -0.000295 -0.000591 +P 16.09749 16.09749 16.09749 0.000303 0.000303 0.000303 +P 16.09749 1.46379 1.46379 0.000303 -0.000303 -0.000303 +P 1.46379 16.09749 1.46379 -0.000303 0.000303 -0.000303 +P 1.46379 1.46379 16.09749 -0.000303 -0.000303 0.000303 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91918749 stress="-9.86909 -0.0 0.0 -0.0 -9.86909 -0.0 0.0 -0.0 -9.86909" pbc="T T T" +In 11.68867 11.68867 8.77615 -0.004703 -0.004703 -0.001954 +In 11.68867 8.77615 11.68867 -0.004703 -0.001954 -0.004703 +In 8.77615 11.68867 11.68867 -0.001954 -0.004703 -0.004703 +In 11.68867 8.78513 5.8726 -0.004703 0.001954 0.004703 +In 11.68867 5.8726 8.78513 -0.004703 0.004703 0.001954 +In 8.78513 11.68867 5.8726 0.001954 -0.004703 0.004703 +In 8.78513 5.8726 11.68867 0.001954 0.004703 -0.004703 +In 5.8726 11.68867 8.78513 0.004703 -0.004703 0.001954 +In 5.8726 8.78513 11.68867 0.004703 0.001954 -0.004703 +In 8.77615 5.8726 5.8726 -0.001954 0.004703 0.004703 +In 5.8726 8.77615 5.8726 0.004703 -0.001954 0.004703 +In 5.8726 5.8726 8.77615 0.004703 0.004703 -0.001954 +In 14.63897 8.78064 8.78064 0.001735 -0.0 -0.0 +In 8.78064 14.63897 8.78064 0.0 0.001735 -0.0 +In 8.78064 8.78064 14.63897 0.0 -0.0 0.001735 +In 8.78064 8.78064 2.92231 0.0 -0.0 -0.001735 +In 8.78064 2.92231 8.78064 0.0 -0.001735 -0.0 +In 2.92231 8.78064 8.78064 -0.001735 -0.0 -0.0 +In 14.6297 11.70677 11.70677 -0.001837 -0.001713 -0.001713 +In 11.70677 14.6297 11.70677 -0.001713 -0.001837 -0.001713 +In 11.70677 11.70677 14.6297 -0.001713 -0.001713 -0.001837 +In 14.63377 11.70732 5.85396 0.000243 -7.7e-5 7.7e-5 +In 11.70732 14.63377 5.85396 -7.7e-5 0.000243 7.7e-5 +In 14.63377 5.85396 11.70732 0.000243 7.7e-5 -7.7e-5 +In 11.70732 5.85396 14.63377 -7.7e-5 7.7e-5 0.000243 +In 5.85396 14.63377 11.70732 7.7e-5 0.000243 -7.7e-5 +In 5.85396 11.70732 14.63377 7.7e-5 -7.7e-5 0.000243 +In 14.6297 5.8545 5.8545 -0.001837 0.001713 0.001713 +In 11.70732 11.70732 2.92751 -7.7e-5 -7.7e-5 -0.000243 +In 11.70732 2.92751 11.70732 -7.7e-5 -0.000243 -7.7e-5 +In 5.8545 14.6297 5.8545 0.001713 -0.001837 0.001713 +In 5.8545 5.8545 14.6297 0.001713 0.001713 -0.001837 +In 2.92751 11.70732 11.70732 -0.000243 -7.7e-5 -7.7e-5 +In 11.70677 5.8545 2.93158 -0.001713 0.001713 0.001837 +In 11.70677 2.93158 5.8545 -0.001713 0.001837 0.001713 +In 5.8545 11.70677 2.93158 0.001713 -0.001713 0.001837 +In 2.93158 11.70677 5.8545 0.001837 -0.001713 0.001713 +In 5.8545 2.93158 11.70677 0.001713 0.001837 -0.001713 +In 2.93158 5.8545 11.70677 0.001837 0.001713 -0.001713 +In 5.85396 5.85396 2.92751 7.7e-5 7.7e-5 -0.000243 +In 5.85396 2.92751 5.85396 7.7e-5 -0.000243 7.7e-5 +In 2.92751 5.85396 5.85396 -0.000243 7.7e-5 7.7e-5 +In 14.62872 14.62872 8.7823 -0.004189 -0.004189 0.001031 +In 14.62872 8.7823 14.62872 -0.004189 0.001031 -0.004189 +In 8.7823 14.62872 14.62872 0.001031 -0.004189 -0.004189 +In 14.62872 8.77898 2.93255 -0.004189 -0.001031 0.004189 +In 14.62872 2.93255 8.77898 -0.004189 0.004189 -0.001031 +In 8.77898 14.62872 2.93255 -0.001031 -0.004189 0.004189 +In 8.77898 2.93255 14.62872 -0.001031 0.004189 -0.004189 +In 2.93255 14.62872 8.77898 0.004189 -0.004189 -0.001031 +In 2.93255 8.77898 14.62872 0.004189 -0.001031 -0.004189 +In 8.7823 2.93255 2.93255 0.001031 0.004189 0.004189 +In 2.93255 8.7823 2.93255 0.004189 0.001031 0.004189 +In 2.93255 2.93255 8.7823 0.004189 0.004189 0.001031 +In -0.0 11.70735 8.78064 0.0 0.000616 -0.0 +In -0.0 8.78064 11.70735 0.0 -0.0 0.000616 +In 11.70735 0.0 8.78064 0.000616 -0.0 -0.0 +In 8.78064 0.0 11.70735 0.0 -0.0 0.000616 +In 11.70735 8.78064 -0.0 0.000616 -0.0 -0.0 +In 8.78064 11.70735 -0.0 0.0 0.000616 -0.0 +In -0.0 8.78064 5.85392 0.0 -0.0 -0.000616 +In -0.0 5.85392 8.78064 0.0 -0.000616 -0.0 +In 8.78064 0.0 5.85392 0.0 -0.0 -0.000616 +In 5.85392 0.0 8.78064 -0.000616 -0.0 -0.0 +In 8.78064 5.85392 -0.0 0.0 -0.000616 -0.0 +In 5.85392 8.78064 -0.0 -0.000616 -0.0 -0.0 +In 14.63385 14.63385 14.63385 -0.001112 -0.001112 -0.001112 +In 14.63467 14.63467 2.92661 -0.000489 -0.000489 0.000489 +In 14.63467 2.92661 14.63467 -0.000489 0.000489 -0.000489 +In 2.92661 14.63467 14.63467 0.000489 -0.000489 -0.000489 +In 14.63385 2.92742 2.92742 -0.001112 0.001112 0.001112 +In 2.92742 14.63385 2.92742 0.001112 -0.001112 0.001112 +In 2.92742 2.92742 14.63385 0.001112 0.001112 -0.001112 +In 2.92661 2.92661 2.92661 0.000489 0.000489 0.000489 +In 17.56083 14.63378 11.70703 -0.001042 -0.000499 -0.001006 +In 17.56083 11.70703 14.63378 -0.001042 -0.001006 -0.000499 +In 14.63378 17.56083 11.70703 -0.000499 -0.001042 -0.001006 +In 14.63378 11.70703 17.56083 -0.000499 -0.001006 -0.001042 +In 11.70703 17.56083 14.63378 -0.001006 -0.001042 -0.000499 +In 11.70703 14.63378 17.56083 -0.001006 -0.000499 -0.001042 +In 0.00044 14.63378 5.85425 0.001042 -0.000499 0.001006 +In 14.63378 0.00044 5.85425 -0.000499 0.001042 0.001006 +In 0.00044 5.85425 14.63378 0.001042 0.001006 -0.000499 +In 14.63378 5.85425 0.00044 -0.000499 0.001006 0.001042 +In 0.00044 11.70703 2.9275 0.001042 -0.001006 0.000499 +In 5.85425 0.00044 14.63378 0.001006 0.001042 -0.000499 +In 5.85425 14.63378 0.00044 0.001006 -0.000499 0.001042 +In 11.70703 0.00044 2.9275 -0.001006 0.001042 0.000499 +In 0.00044 2.9275 11.70703 0.001042 0.000499 -0.001006 +In 11.70703 2.9275 0.00044 -0.001006 0.000499 0.001042 +In 17.56083 5.85425 2.9275 -0.001042 0.001006 0.000499 +In 2.9275 0.00044 11.70703 0.000499 0.001042 -0.001006 +In 17.56083 2.9275 5.85425 -0.001042 0.000499 0.001006 +In 2.9275 11.70703 0.00044 0.000499 -0.001006 0.001042 +In 5.85425 17.56083 2.9275 0.001006 -0.001042 0.000499 +In 2.9275 17.56083 5.85425 0.000499 -0.001042 0.001006 +In 5.85425 2.9275 17.56083 0.001006 0.000499 -0.001042 +In 2.9275 5.85425 17.56083 0.000499 0.001006 -0.001042 +In -0.0 0.0 8.78064 0.0 -0.0 -0.0 +In -0.0 8.78064 -0.0 0.0 -0.0 -0.0 +In 8.78064 0.0 -0.0 0.0 -0.0 -0.0 +In -0.0 0.0 14.63429 0.0 -0.0 -0.000714 +In -0.0 14.63429 -0.0 0.0 -0.000714 -0.0 +In 14.63429 0.0 -0.0 -0.000714 -0.0 -0.0 +In -0.0 0.0 2.92699 0.0 -0.0 0.000714 +In -0.0 2.92699 -0.0 0.0 0.000714 -0.0 +In 2.92699 0.0 -0.0 0.000714 -0.0 -0.0 +P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +P 10.17826 10.17826 10.17826 -0.003341 -0.003341 -0.003341 +P 10.17826 7.38301 7.38301 -0.003341 0.003341 0.003341 +P 7.38301 10.17826 7.38301 0.003341 -0.003341 0.003341 +P 7.38301 7.38301 10.17826 0.003341 0.003341 -0.003341 +P 13.17103 10.24134 7.31994 0.000528 -0.000268 0.000268 +P 13.17103 7.31994 10.24134 0.000528 0.000268 -0.000268 +P 10.24134 13.17103 7.31994 -0.000268 0.000528 0.000268 +P 10.24134 7.31994 13.17103 -0.000268 0.000268 0.000528 +P 7.31994 13.17103 10.24134 0.000268 0.000528 -0.000268 +P 7.31994 10.24134 13.17103 0.000268 -0.000268 0.000528 +P 10.24134 10.24134 4.39024 -0.000268 -0.000268 -0.000528 +P 10.24134 4.39024 10.24134 -0.000268 -0.000528 -0.000268 +P 4.39024 10.24134 10.24134 -0.000528 -0.000268 -0.000268 +P 7.31994 7.31994 4.39024 0.000268 0.000268 -0.000528 +P 7.31994 4.39024 7.31994 0.000268 -0.000528 0.000268 +P 4.39024 7.31994 7.31994 -0.000528 0.000268 0.000268 +P 13.15747 13.15747 10.23995 -0.001784 -0.001784 0.001407 +P 13.15747 10.23995 13.15747 -0.001784 0.001407 -0.001784 +P 10.23995 13.15747 13.15747 0.001407 -0.001784 -0.001784 +P 13.15747 7.32132 4.4038 -0.001784 -0.001407 0.001784 +P 13.15747 4.4038 7.32132 -0.001784 0.001784 -0.001407 +P 7.32132 13.15747 4.4038 -0.001407 -0.001784 0.001784 +P 4.4038 13.15747 7.32132 0.001784 -0.001784 -0.001407 +P 7.32132 4.4038 13.15747 -0.001407 0.001784 -0.001784 +P 4.4038 7.32132 13.15747 0.001784 -0.001407 -0.001784 +P 10.23995 4.4038 4.4038 0.001407 0.001784 0.001784 +P 4.4038 10.23995 4.4038 0.001784 0.001407 0.001784 +P 4.4038 4.4038 10.23995 0.001784 0.001784 0.001407 +P 16.09789 10.24518 10.24518 0.001189 -0.000269 -0.000269 +P 10.24518 16.09789 10.24518 -0.000269 0.001189 -0.000269 +P 10.24518 10.24518 16.09789 -0.000269 -0.000269 0.001189 +P 16.09789 7.31609 7.31609 0.001189 0.000269 0.000269 +P 13.17051 13.17051 4.39077 -0.000377 -0.000377 0.000377 +P 13.17051 4.39077 13.17051 -0.000377 0.000377 -0.000377 +P 7.31609 16.09789 7.31609 0.000269 0.001189 0.000269 +P 7.31609 7.31609 16.09789 0.000269 0.000269 0.001189 +P 4.39077 13.17051 13.17051 0.000377 -0.000377 -0.000377 +P 10.24518 7.31609 1.46339 -0.000269 0.000269 -0.001189 +P 7.31609 10.24518 1.46339 0.000269 -0.000269 -0.001189 +P 10.24518 1.46339 7.31609 -0.000269 -0.001189 0.000269 +P 7.31609 1.46339 10.24518 0.000269 -0.001189 -0.000269 +P 1.46339 10.24518 7.31609 -0.001189 -0.000269 0.000269 +P 1.46339 7.31609 10.24518 -0.001189 0.000269 -0.000269 +P 4.39077 4.39077 4.39077 0.000377 0.000377 0.000377 +P 16.09679 13.17015 7.31763 -0.000388 -0.000424 0.000524 +P 13.17015 16.09679 7.31763 -0.000424 -0.000388 0.000524 +P 16.09679 7.31763 13.17015 -0.000388 0.000524 -0.000424 +P 13.17015 7.31763 16.09679 -0.000424 0.000524 -0.000388 +P 7.31763 16.09679 13.17015 0.000524 -0.000388 -0.000424 +P 7.31763 13.17015 16.09679 0.000524 -0.000424 -0.000388 +P 16.09679 10.24364 4.39113 -0.000388 -0.000524 0.000424 +P 16.09679 4.39113 10.24364 -0.000388 0.000424 -0.000524 +P 10.24364 16.09679 4.39113 -0.000524 -0.000388 0.000424 +P 10.24364 4.39113 16.09679 -0.000524 0.000424 -0.000388 +P 4.39113 16.09679 10.24364 0.000424 -0.000388 -0.000524 +P 4.39113 10.24364 16.09679 0.000424 -0.000524 -0.000388 +P 13.17015 10.24364 1.46448 -0.000424 -0.000524 0.000388 +P 10.24364 13.17015 1.46448 -0.000524 -0.000424 0.000388 +P 13.17015 1.46448 10.24364 -0.000424 0.000388 -0.000524 +P 10.24364 1.46448 13.17015 -0.000524 0.000388 -0.000424 +P 1.46448 13.17015 10.24364 0.000388 -0.000424 -0.000524 +P 1.46448 10.24364 13.17015 0.000388 -0.000524 -0.000424 +P 7.31763 4.39113 1.46448 0.000524 0.000424 0.000388 +P 7.31763 1.46448 4.39113 0.000524 0.000388 0.000424 +P 4.39113 7.31763 1.46448 0.000424 0.000524 0.000388 +P 4.39113 1.46448 7.31763 0.000424 0.000388 0.000524 +P 1.46448 7.31763 4.39113 0.000388 0.000524 0.000424 +P 1.46448 4.39113 7.31763 0.000388 0.000424 0.000524 +P 16.096 13.16935 13.16935 0.000143 -0.000178 -0.000178 +P 13.16935 16.096 13.16935 -0.000178 0.000143 -0.000178 +P 13.16935 13.16935 16.096 -0.000178 -0.000178 0.000143 +P 16.096 4.39193 4.39193 0.000143 0.000178 0.000178 +P 4.39193 16.096 4.39193 0.000178 0.000143 0.000178 +P 4.39193 4.39193 16.096 0.000178 0.000178 0.000143 +P 13.16935 4.39193 1.46527 -0.000178 0.000178 -0.000143 +P 13.16935 1.46527 4.39193 -0.000178 -0.000143 0.000178 +P 4.39193 13.16935 1.46527 0.000178 -0.000178 -0.000143 +P 1.46527 13.16935 4.39193 -0.000143 -0.000178 0.000178 +P 4.39193 1.46527 13.16935 0.000178 -0.000143 -0.000178 +P 1.46527 4.39193 13.16935 -0.000143 0.000178 -0.000178 +P 16.09551 16.09551 10.24312 -0.001353 -0.001353 -0.001004 +P 16.09551 10.24312 16.09551 -0.001353 -0.001004 -0.001353 +P 10.24312 16.09551 16.09551 -0.001004 -0.001353 -0.001353 +P 16.09551 7.31815 1.46577 -0.001353 0.001004 0.001353 +P 16.09551 1.46577 7.31815 -0.001353 0.001353 0.001004 +P 7.31815 16.09551 1.46577 0.001004 -0.001353 0.001353 +P 1.46577 16.09551 7.31815 0.001353 -0.001353 0.001004 +P 7.31815 1.46577 16.09551 0.001004 0.001353 -0.001353 +P 1.46577 7.31815 16.09551 0.001353 0.001004 -0.001353 +P 10.24312 1.46577 1.46577 -0.001004 0.001353 0.001353 +P 1.46577 10.24312 1.46577 0.001353 -0.001004 0.001353 +P 1.46577 1.46577 10.24312 0.001353 0.001353 -0.001004 +P 16.09775 16.09775 4.391 -0.000176 -0.000176 0.00052 +P 16.09775 4.391 16.09775 -0.000176 0.00052 -0.000176 +P 16.09775 13.17028 1.46353 -0.000176 -0.00052 0.000176 +P 4.391 16.09775 16.09775 0.00052 -0.000176 -0.000176 +P 13.17028 16.09775 1.46353 -0.00052 -0.000176 0.000176 +P 16.09775 1.46353 13.17028 -0.000176 0.000176 -0.00052 +P 13.17028 1.46353 16.09775 -0.00052 0.000176 -0.000176 +P 1.46353 16.09775 13.17028 0.000176 -0.000176 -0.00052 +P 1.46353 13.17028 16.09775 0.000176 -0.00052 -0.000176 +P 4.391 1.46353 1.46353 0.00052 0.000176 0.000176 +P 1.46353 4.391 1.46353 0.000176 0.00052 0.000176 +P 1.46353 1.46353 4.391 0.000176 0.000176 0.00052 +P 16.09749 16.09749 16.09749 -0.00022 -0.00022 -0.00022 +P 16.09749 1.46378 1.46378 -0.00022 0.00022 0.00022 +P 1.46378 16.09749 1.46378 0.00022 -0.00022 0.00022 +P 1.46378 1.46378 16.09749 0.00022 0.00022 -0.00022 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91927926 stress="-9.87212 0.0 -0.0 0.0 -9.87212 0.0 -0.0 0.0 -9.87212" pbc="T T T" +In 11.68793 11.68793 8.77577 -0.002167 -0.002167 -9.0e-6 +In 11.68793 8.77577 11.68793 -0.002167 -9.0e-6 -0.002167 +In 8.77577 11.68793 11.68793 -9.0e-6 -0.002167 -0.002167 +In 11.68793 8.7855 5.87334 -0.002167 9.0e-6 0.002167 +In 11.68793 5.87334 8.7855 -0.002167 0.002167 9.0e-6 +In 8.7855 11.68793 5.87334 9.0e-6 -0.002167 0.002167 +In 8.7855 5.87334 11.68793 9.0e-6 0.002167 -0.002167 +In 5.87334 11.68793 8.7855 0.002167 -0.002167 9.0e-6 +In 5.87334 8.7855 11.68793 0.002167 9.0e-6 -0.002167 +In 8.77577 5.87334 5.87334 -9.0e-6 0.002167 0.002167 +In 5.87334 8.77577 5.87334 0.002167 -9.0e-6 0.002167 +In 5.87334 5.87334 8.77577 0.002167 0.002167 -9.0e-6 +In 14.6393 8.78064 8.78064 0.002097 0.0 -0.0 +In 8.78064 14.6393 8.78064 -0.0 0.002097 -0.0 +In 8.78064 8.78064 14.6393 -0.0 0.0 0.002097 +In 8.78064 8.78064 2.92197 -0.0 0.0 -0.002097 +In 8.78064 2.92197 8.78064 -0.0 -0.002097 -0.0 +In 2.92197 8.78064 8.78064 -0.002097 0.0 -0.0 +In 14.62937 11.70638 11.70638 0.002389 0.001134 0.001134 +In 11.70638 14.62937 11.70638 0.001134 0.002389 0.001134 +In 11.70638 11.70638 14.62937 0.001134 0.001134 0.002389 +In 14.63373 11.70724 5.85404 0.002185 0.001794 -0.001794 +In 11.70724 14.63373 5.85404 0.001794 0.002185 -0.001794 +In 14.63373 5.85404 11.70724 0.002185 -0.001794 0.001794 +In 11.70724 5.85404 14.63373 0.001794 -0.001794 0.002185 +In 5.85404 14.63373 11.70724 -0.001794 0.002185 0.001794 +In 5.85404 11.70724 14.63373 -0.001794 0.001794 0.002185 +In 14.62937 5.85489 5.85489 0.002389 -0.001134 -0.001134 +In 11.70724 11.70724 2.92754 0.001794 0.001794 -0.002185 +In 11.70724 2.92754 11.70724 0.001794 -0.002185 0.001794 +In 5.85489 14.62937 5.85489 -0.001134 0.002389 -0.001134 +In 5.85489 5.85489 14.62937 -0.001134 -0.001134 0.002389 +In 2.92754 11.70724 11.70724 -0.002185 0.001794 0.001794 +In 11.70638 5.85489 2.9319 0.001134 -0.001134 -0.002389 +In 11.70638 2.9319 5.85489 0.001134 -0.002389 -0.001134 +In 5.85489 11.70638 2.9319 -0.001134 0.001134 -0.002389 +In 2.9319 11.70638 5.85489 -0.002389 0.001134 -0.001134 +In 5.85489 2.9319 11.70638 -0.001134 -0.002389 0.001134 +In 2.9319 5.85489 11.70638 -0.002389 -0.001134 0.001134 +In 5.85404 5.85404 2.92754 -0.001794 -0.001794 -0.002185 +In 5.85404 2.92754 5.85404 -0.001794 -0.002185 -0.001794 +In 2.92754 5.85404 5.85404 -0.002185 -0.001794 -0.001794 +In 14.62778 14.62778 8.78249 -0.000175 -0.000175 0.000499 +In 14.62778 8.78249 14.62778 -0.000175 0.000499 -0.000175 +In 8.78249 14.62778 14.62778 0.000499 -0.000175 -0.000175 +In 14.62778 8.77879 2.9335 -0.000175 -0.000499 0.000175 +In 14.62778 2.9335 8.77879 -0.000175 0.000175 -0.000499 +In 8.77879 14.62778 2.9335 -0.000499 -0.000175 0.000175 +In 8.77879 2.9335 14.62778 -0.000499 0.000175 -0.000175 +In 2.9335 14.62778 8.77879 0.000175 -0.000175 -0.000499 +In 2.9335 8.77879 14.62778 0.000175 -0.000499 -0.000175 +In 8.78249 2.9335 2.9335 0.000499 0.000175 0.000175 +In 2.9335 8.78249 2.9335 0.000175 0.000499 0.000175 +In 2.9335 2.9335 8.78249 0.000175 0.000175 0.000499 +In 0.0 11.70733 8.78064 -0.0 0.002527 -0.0 +In 0.0 8.78064 11.70733 -0.0 0.0 0.002527 +In 11.70733 0.0 8.78064 0.002527 0.0 -0.0 +In 8.78064 0.0 11.70733 -0.0 0.0 0.002527 +In 11.70733 8.78064 -0.0 0.002527 0.0 -0.0 +In 8.78064 11.70733 -0.0 -0.0 0.002527 -0.0 +In 0.0 8.78064 5.85394 -0.0 0.0 -0.002527 +In 0.0 5.85394 8.78064 -0.0 -0.002527 -0.0 +In 8.78064 0.0 5.85394 -0.0 0.0 -0.002527 +In 5.85394 0.0 8.78064 -0.002527 0.0 -0.0 +In 8.78064 5.85394 -0.0 -0.0 -0.002527 -0.0 +In 5.85394 8.78064 -0.0 -0.002527 0.0 -0.0 +In 14.63358 14.63358 14.63358 0.001589 0.001589 0.001589 +In 14.63445 14.63445 2.92682 0.002006 0.002006 -0.002006 +In 14.63445 2.92682 14.63445 0.002006 -0.002006 0.002006 +In 2.92682 14.63445 14.63445 -0.002006 0.002006 0.002006 +In 14.63358 2.92769 2.92769 0.001589 -0.001589 -0.001589 +In 2.92769 14.63358 2.92769 -0.001589 0.001589 -0.001589 +In 2.92769 2.92769 14.63358 -0.001589 -0.001589 0.001589 +In 2.92682 2.92682 2.92682 -0.002006 -0.002006 -0.002006 +In 17.56066 14.63356 11.70673 -0.000232 0.002204 0.001788 +In 17.56066 11.70673 14.63356 -0.000232 0.001788 0.002204 +In 14.63356 17.56066 11.70673 0.002204 -0.000232 0.001788 +In 14.63356 11.70673 17.56066 0.002204 0.001788 -0.000232 +In 11.70673 17.56066 14.63356 0.001788 -0.000232 0.002204 +In 11.70673 14.63356 17.56066 0.001788 0.002204 -0.000232 +In 0.00061 14.63356 5.85454 0.000232 0.002204 -0.001788 +In 14.63356 0.00061 5.85454 0.002204 0.000232 -0.001788 +In 0.00061 5.85454 14.63356 0.000232 -0.001788 0.002204 +In 14.63356 5.85454 0.00061 0.002204 -0.001788 0.000232 +In 0.00061 11.70673 2.92771 0.000232 0.001788 -0.002204 +In 5.85454 0.00061 14.63356 -0.001788 0.000232 0.002204 +In 5.85454 14.63356 0.00061 -0.001788 0.002204 0.000232 +In 11.70673 0.00061 2.92771 0.001788 0.000232 -0.002204 +In 0.00061 2.92771 11.70673 0.000232 -0.002204 0.001788 +In 11.70673 2.92771 0.00061 0.001788 -0.002204 0.000232 +In 17.56066 5.85454 2.92771 -0.000232 -0.001788 -0.002204 +In 2.92771 0.00061 11.70673 -0.002204 0.000232 0.001788 +In 17.56066 2.92771 5.85454 -0.000232 -0.002204 -0.001788 +In 2.92771 11.70673 0.00061 -0.002204 0.001788 0.000232 +In 5.85454 17.56066 2.92771 -0.001788 -0.000232 -0.002204 +In 2.92771 17.56066 5.85454 -0.002204 -0.000232 -0.001788 +In 5.85454 2.92771 17.56066 -0.001788 -0.002204 -0.000232 +In 2.92771 5.85454 17.56066 -0.002204 -0.001788 -0.000232 +In 0.0 0.0 8.78064 -0.0 0.0 -0.0 +In 0.0 8.78064 -0.0 -0.0 0.0 -0.0 +In 8.78064 0.0 -0.0 -0.0 0.0 -0.0 +In 0.0 0.0 14.63411 -0.0 0.0 0.001747 +In 0.0 14.63411 -0.0 -0.0 0.001747 -0.0 +In 14.63411 0.0 -0.0 0.001747 0.0 -0.0 +In 0.0 0.0 2.92717 -0.0 0.0 -0.001747 +In 0.0 2.92717 -0.0 -0.0 -0.001747 -0.0 +In 2.92717 0.0 -0.0 -0.001747 0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 +P 10.17665 10.17665 10.17665 0.004354 0.004354 0.004354 +P 10.17665 7.38463 7.38463 0.004354 -0.004354 -0.004354 +P 7.38463 10.17665 7.38463 -0.004354 0.004354 -0.004354 +P 7.38463 7.38463 10.17665 -0.004354 -0.004354 0.004354 +P 13.17144 10.24132 7.31995 -0.003023 -0.001548 0.001548 +P 13.17144 7.31995 10.24132 -0.003023 0.001548 -0.001548 +P 10.24132 13.17144 7.31995 -0.001548 -0.003023 0.001548 +P 10.24132 7.31995 13.17144 -0.001548 0.001548 -0.003023 +P 7.31995 13.17144 10.24132 0.001548 -0.003023 -0.001548 +P 7.31995 10.24132 13.17144 0.001548 -0.001548 -0.003023 +P 10.24132 10.24132 4.38984 -0.001548 -0.001548 0.003023 +P 10.24132 4.38984 10.24132 -0.001548 0.003023 -0.001548 +P 4.38984 10.24132 10.24132 0.003023 -0.001548 -0.001548 +P 7.31995 7.31995 4.38984 0.001548 0.001548 0.003023 +P 7.31995 4.38984 7.31995 0.001548 0.003023 0.001548 +P 4.38984 7.31995 7.31995 0.003023 0.001548 0.001548 +P 13.15688 13.15688 10.24035 -0.00434 -0.00434 -0.003813 +P 13.15688 10.24035 13.15688 -0.00434 -0.003813 -0.00434 +P 10.24035 13.15688 13.15688 -0.003813 -0.00434 -0.00434 +P 13.15688 7.32093 4.40439 -0.00434 0.003813 0.00434 +P 13.15688 4.40439 7.32093 -0.00434 0.00434 0.003813 +P 7.32093 13.15688 4.40439 0.003813 -0.00434 0.00434 +P 4.40439 13.15688 7.32093 0.00434 -0.00434 0.003813 +P 7.32093 4.40439 13.15688 0.003813 0.00434 -0.00434 +P 4.40439 7.32093 13.15688 0.00434 0.003813 -0.00434 +P 10.24035 4.40439 4.40439 -0.003813 0.00434 0.00434 +P 4.40439 10.24035 4.40439 0.00434 -0.003813 0.00434 +P 4.40439 4.40439 10.24035 0.00434 0.00434 -0.003813 +P 16.09816 10.24519 10.24519 -0.000517 -0.000789 -0.000789 +P 10.24519 16.09816 10.24519 -0.000789 -0.000517 -0.000789 +P 10.24519 10.24519 16.09816 -0.000789 -0.000789 -0.000517 +P 16.09816 7.31609 7.31609 -0.000517 0.000789 0.000789 +P 13.17046 13.17046 4.39081 -0.0019 -0.0019 0.0019 +P 13.17046 4.39081 13.17046 -0.0019 0.0019 -0.0019 +P 7.31609 16.09816 7.31609 0.000789 -0.000517 0.000789 +P 7.31609 7.31609 16.09816 0.000789 0.000789 -0.000517 +P 4.39081 13.17046 13.17046 0.0019 -0.0019 -0.0019 +P 10.24519 7.31609 1.46312 -0.000789 0.000789 0.000517 +P 7.31609 10.24519 1.46312 0.000789 -0.000789 0.000517 +P 10.24519 1.46312 7.31609 -0.000789 0.000517 0.000789 +P 7.31609 1.46312 10.24519 0.000789 0.000517 -0.000789 +P 1.46312 10.24519 7.31609 0.000517 -0.000789 0.000789 +P 1.46312 7.31609 10.24519 0.000517 0.000789 -0.000789 +P 4.39081 4.39081 4.39081 0.0019 0.0019 0.0019 +P 16.09672 13.17012 7.31765 -0.001459 -0.001462 0.001783 +P 13.17012 16.09672 7.31765 -0.001462 -0.001459 0.001783 +P 16.09672 7.31765 13.17012 -0.001459 0.001783 -0.001462 +P 13.17012 7.31765 16.09672 -0.001462 0.001783 -0.001459 +P 7.31765 16.09672 13.17012 0.001783 -0.001459 -0.001462 +P 7.31765 13.17012 16.09672 0.001783 -0.001462 -0.001459 +P 16.09672 10.24362 4.39116 -0.001459 -0.001783 0.001462 +P 16.09672 4.39116 10.24362 -0.001459 0.001462 -0.001783 +P 10.24362 16.09672 4.39116 -0.001783 -0.001459 0.001462 +P 10.24362 4.39116 16.09672 -0.001783 0.001462 -0.001459 +P 4.39116 16.09672 10.24362 0.001462 -0.001459 -0.001783 +P 4.39116 10.24362 16.09672 0.001462 -0.001783 -0.001459 +P 13.17012 10.24362 1.46455 -0.001462 -0.001783 0.001459 +P 10.24362 13.17012 1.46455 -0.001783 -0.001462 0.001459 +P 13.17012 1.46455 10.24362 -0.001462 0.001459 -0.001783 +P 10.24362 1.46455 13.17012 -0.001783 0.001459 -0.001462 +P 1.46455 13.17012 10.24362 0.001459 -0.001462 -0.001783 +P 1.46455 10.24362 13.17012 0.001459 -0.001783 -0.001462 +P 7.31765 4.39116 1.46455 0.001783 0.001462 0.001459 +P 7.31765 1.46455 4.39116 0.001783 0.001459 0.001462 +P 4.39116 7.31765 1.46455 0.001462 0.001783 0.001459 +P 4.39116 1.46455 7.31765 0.001462 0.001459 0.001783 +P 1.46455 7.31765 4.39116 0.001459 0.001783 0.001462 +P 1.46455 4.39116 7.31765 0.001459 0.001462 0.001783 +P 16.09583 13.16924 13.16924 -0.00023 -0.002556 -0.002556 +P 13.16924 16.09583 13.16924 -0.002556 -0.00023 -0.002556 +P 13.16924 13.16924 16.09583 -0.002556 -0.002556 -0.00023 +P 16.09583 4.39204 4.39204 -0.00023 0.002556 0.002556 +P 4.39204 16.09583 4.39204 0.002556 -0.00023 0.002556 +P 4.39204 4.39204 16.09583 0.002556 0.002556 -0.00023 +P 13.16924 4.39204 1.46544 -0.002556 0.002556 0.00023 +P 13.16924 1.46544 4.39204 -0.002556 0.00023 0.002556 +P 4.39204 13.16924 1.46544 0.002556 -0.002556 0.00023 +P 1.46544 13.16924 4.39204 0.00023 -0.002556 0.002556 +P 4.39204 1.46544 13.16924 0.002556 0.00023 -0.002556 +P 1.46544 4.39204 13.16924 0.00023 0.002556 -0.002556 +P 16.09515 16.09515 10.24293 -0.001485 -0.001485 -0.002972 +P 16.09515 10.24293 16.09515 -0.001485 -0.002972 -0.001485 +P 10.24293 16.09515 16.09515 -0.002972 -0.001485 -0.001485 +P 16.09515 7.31835 1.46612 -0.001485 0.002972 0.001485 +P 16.09515 1.46612 7.31835 -0.001485 0.001485 0.002972 +P 7.31835 16.09515 1.46612 0.002972 -0.001485 0.001485 +P 1.46612 16.09515 7.31835 0.001485 -0.001485 0.002972 +P 7.31835 1.46612 16.09515 0.002972 0.001485 -0.001485 +P 1.46612 7.31835 16.09515 0.001485 0.002972 -0.001485 +P 10.24293 1.46612 1.46612 -0.002972 0.001485 0.001485 +P 1.46612 10.24293 1.46612 0.001485 -0.002972 0.001485 +P 1.46612 1.46612 10.24293 0.001485 0.001485 -0.002972 +P 16.09779 16.09779 4.39098 -0.001609 -0.001609 0.00386 +P 16.09779 4.39098 16.09779 -0.001609 0.00386 -0.001609 +P 16.09779 13.17029 1.46348 -0.001609 -0.00386 0.001609 +P 4.39098 16.09779 16.09779 0.00386 -0.001609 -0.001609 +P 13.17029 16.09779 1.46348 -0.00386 -0.001609 0.001609 +P 16.09779 1.46348 13.17029 -0.001609 0.001609 -0.00386 +P 13.17029 1.46348 16.09779 -0.00386 0.001609 -0.001609 +P 1.46348 16.09779 13.17029 0.001609 -0.001609 -0.00386 +P 1.46348 13.17029 16.09779 0.001609 -0.00386 -0.001609 +P 4.39098 1.46348 1.46348 0.00386 0.001609 0.001609 +P 1.46348 4.39098 1.46348 0.001609 0.00386 0.001609 +P 1.46348 1.46348 4.39098 0.001609 0.001609 0.00386 +P 16.0975 16.0975 16.0975 -0.001817 -0.001817 -0.001817 +P 16.0975 1.46378 1.46378 -0.001817 0.001817 0.001817 +P 1.46378 16.0975 1.46378 0.001817 -0.001817 0.001817 +P 1.46378 1.46378 16.0975 0.001817 0.001817 -0.001817 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91934346 stress="-9.87293 0.0 0.0 0.0 -9.87293 0.0 0.0 0.0 -9.87293" pbc="T T T" +In 11.6876 11.6876 8.77565 -0.001444 -0.001444 -0.000282 +In 11.6876 8.77565 11.6876 -0.001444 -0.000282 -0.001444 +In 8.77565 11.6876 11.6876 -0.000282 -0.001444 -0.001444 +In 11.6876 8.78562 5.87367 -0.001444 0.000282 0.001444 +In 11.6876 5.87367 8.78562 -0.001444 0.001444 0.000282 +In 8.78562 11.6876 5.87367 0.000282 -0.001444 0.001444 +In 8.78562 5.87367 11.6876 0.000282 0.001444 -0.001444 +In 5.87367 11.6876 8.78562 0.001444 -0.001444 0.000282 +In 5.87367 8.78562 11.6876 0.001444 0.000282 -0.001444 +In 8.77565 5.87367 5.87367 -0.000282 0.001444 0.001444 +In 5.87367 8.77565 5.87367 0.001444 -0.000282 0.001444 +In 5.87367 5.87367 8.77565 0.001444 0.001444 -0.000282 +In 14.6395 8.78064 8.78064 0.000987 0.0 -0.0 +In 8.78064 14.6395 8.78064 -0.0 0.000987 -0.0 +In 8.78064 8.78064 14.6395 -0.0 0.0 0.000987 +In 8.78064 8.78064 2.92177 -0.0 0.0 -0.000987 +In 8.78064 2.92177 8.78064 -0.0 -0.000987 -0.0 +In 2.92177 8.78064 8.78064 -0.000987 0.0 -0.0 +In 14.62938 11.70631 11.70631 0.001319 0.000621 0.000621 +In 11.70631 14.62938 11.70631 0.000621 0.001319 0.000621 +In 11.70631 11.70631 14.62938 0.000621 0.000621 0.001319 +In 14.63381 11.70729 5.85398 0.001189 0.000863 -0.000863 +In 11.70729 14.63381 5.85398 0.000863 0.001189 -0.000863 +In 14.63381 5.85398 11.70729 0.001189 -0.000863 0.000863 +In 11.70729 5.85398 14.63381 0.000863 -0.000863 0.001189 +In 5.85398 14.63381 11.70729 -0.000863 0.001189 0.000863 +In 5.85398 11.70729 14.63381 -0.000863 0.000863 0.001189 +In 14.62938 5.85497 5.85497 0.001319 -0.000621 -0.000621 +In 11.70729 11.70729 2.92746 0.000863 0.000863 -0.001189 +In 11.70729 2.92746 11.70729 0.000863 -0.001189 0.000863 +In 5.85497 14.62938 5.85497 -0.000621 0.001319 -0.000621 +In 5.85497 5.85497 14.62938 -0.000621 -0.000621 0.001319 +In 2.92746 11.70729 11.70729 -0.001189 0.000863 0.000863 +In 11.70631 5.85497 2.9319 0.000621 -0.000621 -0.001319 +In 11.70631 2.9319 5.85497 0.000621 -0.001319 -0.000621 +In 5.85497 11.70631 2.9319 -0.000621 0.000621 -0.001319 +In 2.9319 11.70631 5.85497 -0.001319 0.000621 -0.000621 +In 5.85497 2.9319 11.70631 -0.000621 -0.001319 0.000621 +In 2.9319 5.85497 11.70631 -0.001319 -0.000621 0.000621 +In 5.85398 5.85398 2.92746 -0.000863 -0.000863 -0.001189 +In 5.85398 2.92746 5.85398 -0.000863 -0.001189 -0.000863 +In 2.92746 5.85398 5.85398 -0.001189 -0.000863 -0.000863 +In 14.62748 14.62748 8.78257 -0.000538 -0.000538 0.000391 +In 14.62748 8.78257 14.62748 -0.000538 0.000391 -0.000538 +In 8.78257 14.62748 14.62748 0.000391 -0.000538 -0.000538 +In 14.62748 8.77871 2.9338 -0.000538 -0.000391 0.000538 +In 14.62748 2.9338 8.77871 -0.000538 0.000538 -0.000391 +In 8.77871 14.62748 2.9338 -0.000391 -0.000538 0.000538 +In 8.77871 2.9338 14.62748 -0.000391 0.000538 -0.000538 +In 2.9338 14.62748 8.77871 0.000538 -0.000538 -0.000391 +In 2.9338 8.77871 14.62748 0.000538 -0.000391 -0.000538 +In 8.78257 2.9338 2.9338 0.000391 0.000538 0.000538 +In 2.9338 8.78257 2.9338 0.000538 0.000391 0.000538 +In 2.9338 2.9338 8.78257 0.000538 0.000538 0.000391 +In -0.0 11.70744 8.78064 -0.0 0.001565 -0.0 +In -0.0 8.78064 11.70744 -0.0 0.0 0.001565 +In 11.70744 0.0 8.78064 0.001565 0.0 -0.0 +In 8.78064 0.0 11.70744 -0.0 0.0 0.001565 +In 11.70744 8.78064 -0.0 0.001565 0.0 -0.0 +In 8.78064 11.70744 -0.0 -0.0 0.001565 -0.0 +In -0.0 8.78064 5.85384 -0.0 0.0 -0.001565 +In -0.0 5.85384 8.78064 -0.0 -0.001565 -0.0 +In 8.78064 0.0 5.85384 -0.0 0.0 -0.001565 +In 5.85384 0.0 8.78064 -0.001565 0.0 -0.0 +In 8.78064 5.85384 -0.0 -0.0 -0.001565 -0.0 +In 5.85384 8.78064 -0.0 -0.001565 0.0 -0.0 +In 14.63356 14.63356 14.63356 0.000556 0.000556 0.000556 +In 14.63447 14.63447 2.9268 0.001159 0.001159 -0.001159 +In 14.63447 2.9268 14.63447 0.001159 -0.001159 0.001159 +In 2.9268 14.63447 14.63447 -0.001159 0.001159 0.001159 +In 14.63356 2.92771 2.92771 0.000556 -0.000556 -0.000556 +In 2.92771 14.63356 2.92771 -0.000556 0.000556 -0.000556 +In 2.92771 2.92771 14.63356 -0.000556 -0.000556 0.000556 +In 2.9268 2.9268 2.9268 -0.001159 -0.001159 -0.001159 +In 17.5606 14.63359 11.70672 -0.000166 0.001403 0.000526 +In 17.5606 11.70672 14.63359 -0.000166 0.000526 0.001403 +In 14.63359 17.5606 11.70672 0.001403 -0.000166 0.000526 +In 14.63359 11.70672 17.5606 0.001403 0.000526 -0.000166 +In 11.70672 17.5606 14.63359 0.000526 -0.000166 0.001403 +In 11.70672 14.63359 17.5606 0.000526 0.001403 -0.000166 +In 0.00068 14.63359 5.85456 0.000166 0.001403 -0.000526 +In 14.63359 0.00068 5.85456 0.001403 0.000166 -0.000526 +In 0.00068 5.85456 14.63359 0.000166 -0.000526 0.001403 +In 14.63359 5.85456 0.00068 0.001403 -0.000526 0.000166 +In 0.00068 11.70672 2.92768 0.000166 0.000526 -0.001403 +In 5.85456 0.00068 14.63359 -0.000526 0.000166 0.001403 +In 5.85456 14.63359 0.00068 -0.000526 0.001403 0.000166 +In 11.70672 0.00068 2.92768 0.000526 0.000166 -0.001403 +In 0.00068 2.92768 11.70672 0.000166 -0.001403 0.000526 +In 11.70672 2.92768 0.00068 0.000526 -0.001403 0.000166 +In 17.5606 5.85456 2.92768 -0.000166 -0.000526 -0.001403 +In 2.92768 0.00068 11.70672 -0.001403 0.000166 0.000526 +In 17.5606 2.92768 5.85456 -0.000166 -0.001403 -0.000526 +In 2.92768 11.70672 0.00068 -0.001403 0.000526 0.000166 +In 5.85456 17.5606 2.92768 -0.000526 -0.000166 -0.001403 +In 2.92768 17.5606 5.85456 -0.001403 -0.000166 -0.000526 +In 5.85456 2.92768 17.5606 -0.000526 -0.001403 -0.000166 +In 2.92768 5.85456 17.5606 -0.001403 -0.000526 -0.000166 +In -0.0 0.0 8.78064 -0.0 0.0 -0.0 +In -0.0 8.78064 -0.0 -0.0 0.0 -0.0 +In 8.78064 0.0 -0.0 -0.0 0.0 -0.0 +In -0.0 0.0 14.63413 -0.0 0.0 0.000582 +In -0.0 14.63413 -0.0 -0.0 0.000582 -0.0 +In 14.63413 0.0 -0.0 0.000582 0.0 -0.0 +In -0.0 0.0 2.92715 -0.0 0.0 -0.000582 +In -0.0 2.92715 -0.0 -0.0 -0.000582 -0.0 +In 2.92715 0.0 -0.0 -0.000582 0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 +P 10.17633 10.17633 10.17633 0.005074 0.005074 0.005074 +P 10.17633 7.38494 7.38494 0.005074 -0.005074 -0.005074 +P 7.38494 10.17633 7.38494 -0.005074 0.005074 -0.005074 +P 7.38494 7.38494 10.17633 -0.005074 -0.005074 0.005074 +P 13.17143 10.24125 7.32002 -0.002277 -0.00099 0.00099 +P 13.17143 7.32002 10.24125 -0.002277 0.00099 -0.00099 +P 10.24125 13.17143 7.32002 -0.00099 -0.002277 0.00099 +P 10.24125 7.32002 13.17143 -0.00099 0.00099 -0.002277 +P 7.32002 13.17143 10.24125 0.00099 -0.002277 -0.00099 +P 7.32002 10.24125 13.17143 0.00099 -0.00099 -0.002277 +P 10.24125 10.24125 4.38984 -0.00099 -0.00099 0.002277 +P 10.24125 4.38984 10.24125 -0.00099 0.002277 -0.00099 +P 4.38984 10.24125 10.24125 0.002277 -0.00099 -0.00099 +P 7.32002 7.32002 4.38984 0.00099 0.00099 0.002277 +P 7.32002 4.38984 7.32002 0.00099 0.002277 0.00099 +P 4.38984 7.32002 7.32002 0.002277 0.00099 0.00099 +P 13.1565 13.1565 10.2403 -0.003339 -0.003339 -0.003507 +P 13.1565 10.2403 13.1565 -0.003339 -0.003507 -0.003339 +P 10.2403 13.1565 13.1565 -0.003507 -0.003339 -0.003339 +P 13.1565 7.32097 4.40477 -0.003339 0.003507 0.003339 +P 13.1565 4.40477 7.32097 -0.003339 0.003339 0.003507 +P 7.32097 13.1565 4.40477 0.003507 -0.003339 0.003339 +P 4.40477 13.1565 7.32097 0.003339 -0.003339 0.003507 +P 7.32097 4.40477 13.1565 0.003507 0.003339 -0.003339 +P 4.40477 7.32097 13.1565 0.003339 0.003507 -0.003339 +P 10.2403 4.40477 4.40477 -0.003507 0.003339 0.003339 +P 4.40477 10.2403 4.40477 0.003339 -0.003507 0.003339 +P 4.40477 4.40477 10.2403 0.003339 0.003339 -0.003507 +P 16.09822 10.24516 10.24516 -0.000108 -0.000328 -0.000328 +P 10.24516 16.09822 10.24516 -0.000328 -0.000108 -0.000328 +P 10.24516 10.24516 16.09822 -0.000328 -0.000328 -0.000108 +P 16.09822 7.31612 7.31612 -0.000108 0.000328 0.000328 +P 13.17036 13.17036 4.39091 -0.000712 -0.000712 0.000712 +P 13.17036 4.39091 13.17036 -0.000712 0.000712 -0.000712 +P 7.31612 16.09822 7.31612 0.000328 -0.000108 0.000328 +P 7.31612 7.31612 16.09822 0.000328 0.000328 -0.000108 +P 4.39091 13.17036 13.17036 0.000712 -0.000712 -0.000712 +P 10.24516 7.31612 1.46305 -0.000328 0.000328 0.000108 +P 7.31612 10.24516 1.46305 0.000328 -0.000328 0.000108 +P 10.24516 1.46305 7.31612 -0.000328 0.000108 0.000328 +P 7.31612 1.46305 10.24516 0.000328 0.000108 -0.000328 +P 1.46305 10.24516 7.31612 0.000108 -0.000328 0.000328 +P 1.46305 7.31612 10.24516 0.000108 0.000328 -0.000328 +P 4.39091 4.39091 4.39091 0.000712 0.000712 0.000712 +P 16.09664 13.17005 7.31773 -0.000784 -0.000253 0.000949 +P 13.17005 16.09664 7.31773 -0.000253 -0.000784 0.000949 +P 16.09664 7.31773 13.17005 -0.000784 0.000949 -0.000253 +P 13.17005 7.31773 16.09664 -0.000253 0.000949 -0.000784 +P 7.31773 16.09664 13.17005 0.000949 -0.000784 -0.000253 +P 7.31773 13.17005 16.09664 0.000949 -0.000253 -0.000784 +P 16.09664 10.24354 4.39123 -0.000784 -0.000949 0.000253 +P 16.09664 4.39123 10.24354 -0.000784 0.000253 -0.000949 +P 10.24354 16.09664 4.39123 -0.000949 -0.000784 0.000253 +P 10.24354 4.39123 16.09664 -0.000949 0.000253 -0.000784 +P 4.39123 16.09664 10.24354 0.000253 -0.000784 -0.000949 +P 4.39123 10.24354 16.09664 0.000253 -0.000949 -0.000784 +P 13.17005 10.24354 1.46464 -0.000253 -0.000949 0.000784 +P 10.24354 13.17005 1.46464 -0.000949 -0.000253 0.000784 +P 13.17005 1.46464 10.24354 -0.000253 0.000784 -0.000949 +P 10.24354 1.46464 13.17005 -0.000949 0.000784 -0.000253 +P 1.46464 13.17005 10.24354 0.000784 -0.000253 -0.000949 +P 1.46464 10.24354 13.17005 0.000784 -0.000949 -0.000253 +P 7.31773 4.39123 1.46464 0.000949 0.000253 0.000784 +P 7.31773 1.46464 4.39123 0.000949 0.000784 0.000253 +P 4.39123 7.31773 1.46464 0.000253 0.000949 0.000784 +P 4.39123 1.46464 7.31773 0.000253 0.000784 0.000949 +P 1.46464 7.31773 4.39123 0.000784 0.000949 0.000253 +P 1.46464 4.39123 7.31773 0.000784 0.000253 0.000949 +P 16.09577 13.16909 13.16909 0.000113 -0.001413 -0.001413 +P 13.16909 16.09577 13.16909 -0.001413 0.000113 -0.001413 +P 13.16909 13.16909 16.09577 -0.001413 -0.001413 0.000113 +P 16.09577 4.39218 4.39218 0.000113 0.001413 0.001413 +P 4.39218 16.09577 4.39218 0.001413 0.000113 0.001413 +P 4.39218 4.39218 16.09577 0.001413 0.001413 0.000113 +P 13.16909 4.39218 1.46551 -0.001413 0.001413 -0.000113 +P 13.16909 1.46551 4.39218 -0.001413 -0.000113 0.001413 +P 4.39218 13.16909 1.46551 0.001413 -0.001413 -0.000113 +P 1.46551 13.16909 4.39218 -0.000113 -0.001413 0.001413 +P 4.39218 1.46551 13.16909 0.001413 -0.000113 -0.001413 +P 1.46551 4.39218 13.16909 -0.000113 0.001413 -0.001413 +P 16.09498 16.09498 10.24273 -0.000767 -0.000767 -0.002087 +P 16.09498 10.24273 16.09498 -0.000767 -0.002087 -0.000767 +P 10.24273 16.09498 16.09498 -0.002087 -0.000767 -0.000767 +P 16.09498 7.31854 1.4663 -0.000767 0.002087 0.000767 +P 16.09498 1.4663 7.31854 -0.000767 0.000767 0.002087 +P 7.31854 16.09498 1.4663 0.002087 -0.000767 0.000767 +P 1.4663 16.09498 7.31854 0.000767 -0.000767 0.002087 +P 7.31854 1.4663 16.09498 0.002087 0.000767 -0.000767 +P 1.4663 7.31854 16.09498 0.000767 0.002087 -0.000767 +P 10.24273 1.4663 1.4663 -0.002087 0.000767 0.000767 +P 1.4663 10.24273 1.4663 0.000767 -0.002087 0.000767 +P 1.4663 1.4663 10.24273 0.000767 0.000767 -0.002087 +P 16.09774 16.09774 4.39115 -0.000868 -0.000868 0.002315 +P 16.09774 4.39115 16.09774 -0.000868 0.002315 -0.000868 +P 16.09774 13.17013 1.46354 -0.000868 -0.002315 0.000868 +P 4.39115 16.09774 16.09774 0.002315 -0.000868 -0.000868 +P 13.17013 16.09774 1.46354 -0.002315 -0.000868 0.000868 +P 16.09774 1.46354 13.17013 -0.000868 0.000868 -0.002315 +P 13.17013 1.46354 16.09774 -0.002315 0.000868 -0.000868 +P 1.46354 16.09774 13.17013 0.000868 -0.000868 -0.002315 +P 1.46354 13.17013 16.09774 0.000868 -0.002315 -0.000868 +P 4.39115 1.46354 1.46354 0.002315 0.000868 0.000868 +P 1.46354 4.39115 1.46354 0.000868 0.002315 0.000868 +P 1.46354 1.46354 4.39115 0.000868 0.000868 0.002315 +P 16.09742 16.09742 16.09742 -0.001116 -0.001116 -0.001116 +P 16.09742 1.46385 1.46385 -0.001116 0.001116 0.001116 +P 1.46385 16.09742 1.46385 0.001116 -0.001116 0.001116 +P 1.46385 1.46385 16.09742 0.001116 0.001116 -0.001116 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91935923 stress="-9.87464 0.0 -0.0 0.0 -9.87464 0.0 -0.0 0.0 -9.87464" pbc="T T T" +In 11.68711 11.68711 8.77548 -0.000347 -0.000347 -0.000692 +In 11.68711 8.77548 11.68711 -0.000347 -0.000692 -0.000347 +In 8.77548 11.68711 11.68711 -0.000692 -0.000347 -0.000347 +In 11.68711 8.7858 5.87416 -0.000347 0.000692 0.000347 +In 11.68711 5.87416 8.7858 -0.000347 0.000347 0.000692 +In 8.7858 11.68711 5.87416 0.000692 -0.000347 0.000347 +In 8.7858 5.87416 11.68711 0.000692 0.000347 -0.000347 +In 5.87416 11.68711 8.7858 0.000347 -0.000347 0.000692 +In 5.87416 8.7858 11.68711 0.000347 0.000692 -0.000347 +In 8.77548 5.87416 5.87416 -0.000692 0.000347 0.000347 +In 5.87416 8.77548 5.87416 0.000347 -0.000692 0.000347 +In 5.87416 5.87416 8.77548 0.000347 0.000347 -0.000692 +In 14.6398 8.78064 8.78064 -0.000922 -0.0 0.0 +In 8.78064 14.6398 8.78064 0.0 -0.000922 0.0 +In 8.78064 8.78064 14.6398 0.0 -0.0 -0.000922 +In 8.78064 8.78064 2.92147 0.0 -0.0 0.000922 +In 8.78064 2.92147 8.78064 0.0 0.000922 0.0 +In 2.92147 8.78064 8.78064 0.000922 -0.0 0.0 +In 14.62938 11.70619 11.70619 -0.000269 -0.000178 -0.000178 +In 11.70619 14.62938 11.70619 -0.000178 -0.000269 -0.000178 +In 11.70619 11.70619 14.62938 -0.000178 -0.000178 -0.000269 +In 14.63394 11.70737 5.8539 -0.000394 -0.000621 0.000621 +In 11.70737 14.63394 5.8539 -0.000621 -0.000394 0.000621 +In 14.63394 5.8539 11.70737 -0.000394 0.000621 -0.000621 +In 11.70737 5.8539 14.63394 -0.000621 0.000621 -0.000394 +In 5.8539 14.63394 11.70737 0.000621 -0.000394 -0.000621 +In 5.8539 11.70737 14.63394 0.000621 -0.000621 -0.000394 +In 14.62938 5.85508 5.85508 -0.000269 0.000178 0.000178 +In 11.70737 11.70737 2.92733 -0.000621 -0.000621 0.000394 +In 11.70737 2.92733 11.70737 -0.000621 0.000394 -0.000621 +In 5.85508 14.62938 5.85508 0.000178 -0.000269 0.000178 +In 5.85508 5.85508 14.62938 0.000178 0.000178 -0.000269 +In 2.92733 11.70737 11.70737 0.000394 -0.000621 -0.000621 +In 11.70619 5.85508 2.9319 -0.000178 0.000178 0.000269 +In 11.70619 2.9319 5.85508 -0.000178 0.000269 0.000178 +In 5.85508 11.70619 2.9319 0.000178 -0.000178 0.000269 +In 2.9319 11.70619 5.85508 0.000269 -0.000178 0.000178 +In 5.85508 2.9319 11.70619 0.000178 0.000269 -0.000178 +In 2.9319 5.85508 11.70619 0.000269 0.000178 -0.000178 +In 5.8539 5.8539 2.92733 0.000621 0.000621 0.000394 +In 5.8539 2.92733 5.8539 0.000621 0.000394 0.000621 +In 2.92733 5.8539 5.8539 0.000394 0.000621 0.000621 +In 14.62702 14.62702 8.78269 -0.000675 -0.000675 0.000141 +In 14.62702 8.78269 14.62702 -0.000675 0.000141 -0.000675 +In 8.78269 14.62702 14.62702 0.000141 -0.000675 -0.000675 +In 14.62702 8.77858 2.93426 -0.000675 -0.000141 0.000675 +In 14.62702 2.93426 8.77858 -0.000675 0.000675 -0.000141 +In 8.77858 14.62702 2.93426 -0.000141 -0.000675 0.000675 +In 8.77858 2.93426 14.62702 -0.000141 0.000675 -0.000675 +In 2.93426 14.62702 8.77858 0.000675 -0.000675 -0.000141 +In 2.93426 8.77858 14.62702 0.000675 -0.000141 -0.000675 +In 8.78269 2.93426 2.93426 0.000141 0.000675 0.000675 +In 2.93426 8.78269 2.93426 0.000675 0.000141 0.000675 +In 2.93426 2.93426 8.78269 0.000675 0.000675 0.000141 +In -0.0 11.7076 8.78064 0.0 5.0e-5 0.0 +In -0.0 8.78064 11.7076 0.0 -0.0 5.0e-5 +In 11.7076 0.0 8.78064 5.0e-5 -0.0 0.0 +In 8.78064 0.0 11.7076 0.0 -0.0 5.0e-5 +In 11.7076 8.78064 -0.0 5.0e-5 -0.0 0.0 +In 8.78064 11.7076 -0.0 0.0 5.0e-5 0.0 +In -0.0 8.78064 5.85368 0.0 -0.0 -5.0e-5 +In -0.0 5.85368 8.78064 0.0 -5.0e-5 0.0 +In 8.78064 0.0 5.85368 0.0 -0.0 -5.0e-5 +In 5.85368 0.0 8.78064 -5.0e-5 -0.0 0.0 +In 8.78064 5.85368 -0.0 0.0 -5.0e-5 0.0 +In 5.85368 8.78064 -0.0 -5.0e-5 -0.0 0.0 +In 14.63354 14.63354 14.63354 -0.000942 -0.000942 -0.000942 +In 14.6345 14.6345 2.92677 -0.00014 -0.00014 0.00014 +In 14.6345 2.92677 14.6345 -0.00014 0.00014 -0.00014 +In 2.92677 14.6345 14.6345 0.00014 -0.00014 -0.00014 +In 14.63354 2.92774 2.92774 -0.000942 0.000942 0.000942 +In 2.92774 14.63354 2.92774 0.000942 -0.000942 0.000942 +In 2.92774 2.92774 14.63354 0.000942 0.000942 -0.000942 +In 2.92677 2.92677 2.92677 0.00014 0.00014 0.00014 +In 17.5605 14.63364 11.70669 2.9e-5 0.000179 -0.001303 +In 17.5605 11.70669 14.63364 2.9e-5 -0.001303 0.000179 +In 14.63364 17.5605 11.70669 0.000179 2.9e-5 -0.001303 +In 14.63364 11.70669 17.5605 0.000179 -0.001303 2.9e-5 +In 11.70669 17.5605 14.63364 -0.001303 2.9e-5 0.000179 +In 11.70669 14.63364 17.5605 -0.001303 0.000179 2.9e-5 +In 0.00078 14.63364 5.85458 -2.9e-5 0.000179 0.001303 +In 14.63364 0.00078 5.85458 0.000179 -2.9e-5 0.001303 +In 0.00078 5.85458 14.63364 -2.9e-5 0.001303 0.000179 +In 14.63364 5.85458 0.00078 0.000179 0.001303 -2.9e-5 +In 0.00078 11.70669 2.92764 -2.9e-5 -0.001303 -0.000179 +In 5.85458 0.00078 14.63364 0.001303 -2.9e-5 0.000179 +In 5.85458 14.63364 0.00078 0.001303 0.000179 -2.9e-5 +In 11.70669 0.00078 2.92764 -0.001303 -2.9e-5 -0.000179 +In 0.00078 2.92764 11.70669 -2.9e-5 -0.000179 -0.001303 +In 11.70669 2.92764 0.00078 -0.001303 -0.000179 -2.9e-5 +In 17.5605 5.85458 2.92764 2.9e-5 0.001303 -0.000179 +In 2.92764 0.00078 11.70669 -0.000179 -2.9e-5 -0.001303 +In 17.5605 2.92764 5.85458 2.9e-5 -0.000179 0.001303 +In 2.92764 11.70669 0.00078 -0.000179 -0.001303 -2.9e-5 +In 5.85458 17.5605 2.92764 0.001303 2.9e-5 -0.000179 +In 2.92764 17.5605 5.85458 -0.000179 2.9e-5 0.001303 +In 5.85458 2.92764 17.5605 0.001303 -0.000179 2.9e-5 +In 2.92764 5.85458 17.5605 -0.000179 0.001303 2.9e-5 +In -0.0 0.0 8.78064 0.0 -0.0 0.0 +In -0.0 8.78064 -0.0 0.0 -0.0 0.0 +In 8.78064 0.0 -0.0 0.0 -0.0 0.0 +In -0.0 0.0 14.63416 0.0 -0.0 -0.00133 +In -0.0 14.63416 -0.0 0.0 -0.00133 0.0 +In 14.63416 0.0 -0.0 -0.00133 -0.0 0.0 +In -0.0 0.0 2.92712 0.0 -0.0 0.00133 +In -0.0 2.92712 -0.0 0.0 0.00133 0.0 +In 2.92712 0.0 -0.0 0.00133 -0.0 0.0 +P 8.78064 8.78064 8.78064 0.0 -0.0 0.0 +P 10.17586 10.17586 10.17586 0.00616 0.00616 0.00616 +P 10.17586 7.38542 7.38542 0.00616 -0.00616 -0.00616 +P 7.38542 10.17586 7.38542 -0.00616 0.00616 -0.00616 +P 7.38542 7.38542 10.17586 -0.00616 -0.00616 0.00616 +P 13.17142 10.24114 7.32013 -0.001129 -0.000154 0.000154 +P 13.17142 7.32013 10.24114 -0.001129 0.000154 -0.000154 +P 10.24114 13.17142 7.32013 -0.000154 -0.001129 0.000154 +P 10.24114 7.32013 13.17142 -0.000154 0.000154 -0.001129 +P 7.32013 13.17142 10.24114 0.000154 -0.001129 -0.000154 +P 7.32013 10.24114 13.17142 0.000154 -0.000154 -0.001129 +P 10.24114 10.24114 4.38985 -0.000154 -0.000154 0.001129 +P 10.24114 4.38985 10.24114 -0.000154 0.001129 -0.000154 +P 4.38985 10.24114 10.24114 0.001129 -0.000154 -0.000154 +P 7.32013 7.32013 4.38985 0.000154 0.000154 0.001129 +P 7.32013 4.38985 7.32013 0.000154 0.001129 0.000154 +P 4.38985 7.32013 7.32013 0.001129 0.000154 0.000154 +P 13.15594 13.15594 10.24024 -0.001891 -0.001891 -0.003051 +P 13.15594 10.24024 13.15594 -0.001891 -0.003051 -0.001891 +P 10.24024 13.15594 13.15594 -0.003051 -0.001891 -0.001891 +P 13.15594 7.32104 4.40534 -0.001891 0.003051 0.001891 +P 13.15594 4.40534 7.32104 -0.001891 0.001891 0.003051 +P 7.32104 13.15594 4.40534 0.003051 -0.001891 0.001891 +P 4.40534 13.15594 7.32104 0.001891 -0.001891 0.003051 +P 7.32104 4.40534 13.15594 0.003051 0.001891 -0.001891 +P 4.40534 7.32104 13.15594 0.001891 0.003051 -0.001891 +P 10.24024 4.40534 4.40534 -0.003051 0.001891 0.001891 +P 4.40534 10.24024 4.40534 0.001891 -0.003051 0.001891 +P 4.40534 4.40534 10.24024 0.001891 0.001891 -0.003051 +P 16.09831 10.24511 10.24511 0.000536 0.000354 0.000354 +P 10.24511 16.09831 10.24511 0.000354 0.000536 0.000354 +P 10.24511 10.24511 16.09831 0.000354 0.000354 0.000536 +P 16.09831 7.31617 7.31617 0.000536 -0.000354 -0.000354 +P 13.17022 13.17022 4.39106 0.001045 0.001045 -0.001045 +P 13.17022 4.39106 13.17022 0.001045 -0.001045 0.001045 +P 7.31617 16.09831 7.31617 -0.000354 0.000536 -0.000354 +P 7.31617 7.31617 16.09831 -0.000354 -0.000354 0.000536 +P 4.39106 13.17022 13.17022 -0.001045 0.001045 0.001045 +P 10.24511 7.31617 1.46296 0.000354 -0.000354 -0.000536 +P 7.31617 10.24511 1.46296 -0.000354 0.000354 -0.000536 +P 10.24511 1.46296 7.31617 0.000354 -0.000536 -0.000354 +P 7.31617 1.46296 10.24511 -0.000354 -0.000536 0.000354 +P 1.46296 10.24511 7.31617 -0.000536 0.000354 -0.000354 +P 1.46296 7.31617 10.24511 -0.000536 -0.000354 0.000354 +P 4.39106 4.39106 4.39106 -0.001045 -0.001045 -0.001045 +P 16.09651 13.16994 7.31786 0.00021 0.001557 -0.000289 +P 13.16994 16.09651 7.31786 0.001557 0.00021 -0.000289 +P 16.09651 7.31786 13.16994 0.00021 -0.000289 0.001557 +P 13.16994 7.31786 16.09651 0.001557 -0.000289 0.00021 +P 7.31786 16.09651 13.16994 -0.000289 0.00021 0.001557 +P 7.31786 13.16994 16.09651 -0.000289 0.001557 0.00021 +P 16.09651 10.24342 4.39134 0.00021 0.000289 -0.001557 +P 16.09651 4.39134 10.24342 0.00021 -0.001557 0.000289 +P 10.24342 16.09651 4.39134 0.000289 0.00021 -0.001557 +P 10.24342 4.39134 16.09651 0.000289 -0.001557 0.00021 +P 4.39134 16.09651 10.24342 -0.001557 0.00021 0.000289 +P 4.39134 10.24342 16.09651 -0.001557 0.000289 0.00021 +P 13.16994 10.24342 1.46477 0.001557 0.000289 -0.00021 +P 10.24342 13.16994 1.46477 0.000289 0.001557 -0.00021 +P 13.16994 1.46477 10.24342 0.001557 -0.00021 0.000289 +P 10.24342 1.46477 13.16994 0.000289 -0.00021 0.001557 +P 1.46477 13.16994 10.24342 -0.00021 0.001557 0.000289 +P 1.46477 10.24342 13.16994 -0.00021 0.000289 0.001557 +P 7.31786 4.39134 1.46477 -0.000289 -0.001557 -0.00021 +P 7.31786 1.46477 4.39134 -0.000289 -0.00021 -0.001557 +P 4.39134 7.31786 1.46477 -0.001557 -0.000289 -0.00021 +P 4.39134 1.46477 7.31786 -0.001557 -0.00021 -0.000289 +P 1.46477 7.31786 4.39134 -0.00021 -0.000289 -0.001557 +P 1.46477 4.39134 7.31786 -0.00021 -0.001557 -0.000289 +P 16.09567 13.16887 13.16887 0.000612 0.000279 0.000279 +P 13.16887 16.09567 13.16887 0.000279 0.000612 0.000279 +P 13.16887 13.16887 16.09567 0.000279 0.000279 0.000612 +P 16.09567 4.3924 4.3924 0.000612 -0.000279 -0.000279 +P 4.3924 16.09567 4.3924 -0.000279 0.000612 -0.000279 +P 4.3924 4.3924 16.09567 -0.000279 -0.000279 0.000612 +P 13.16887 4.3924 1.46561 0.000279 -0.000279 -0.000612 +P 13.16887 1.46561 4.3924 0.000279 -0.000612 -0.000279 +P 4.3924 13.16887 1.46561 -0.000279 0.000279 -0.000612 +P 1.46561 13.16887 4.3924 -0.000612 0.000279 -0.000279 +P 4.3924 1.46561 13.16887 -0.000279 -0.000612 0.000279 +P 1.46561 4.3924 13.16887 -0.000612 -0.000279 0.000279 +P 16.09471 16.09471 10.24244 0.000291 0.000291 -0.000798 +P 16.09471 10.24244 16.09471 0.000291 -0.000798 0.000291 +P 10.24244 16.09471 16.09471 -0.000798 0.000291 0.000291 +P 16.09471 7.31883 1.46656 0.000291 0.000798 -0.000291 +P 16.09471 1.46656 7.31883 0.000291 -0.000291 0.000798 +P 7.31883 16.09471 1.46656 0.000798 0.000291 -0.000291 +P 1.46656 16.09471 7.31883 -0.000291 0.000291 0.000798 +P 7.31883 1.46656 16.09471 0.000798 -0.000291 0.000291 +P 1.46656 7.31883 16.09471 -0.000291 0.000798 0.000291 +P 10.24244 1.46656 1.46656 -0.000798 -0.000291 -0.000291 +P 1.46656 10.24244 1.46656 -0.000291 -0.000798 -0.000291 +P 1.46656 1.46656 10.24244 -0.000291 -0.000291 -0.000798 +P 16.09765 16.09765 4.3914 0.000222 0.000222 1.9e-5 +P 16.09765 4.3914 16.09765 0.000222 1.9e-5 0.000222 +P 16.09765 13.16988 1.46362 0.000222 -1.9e-5 -0.000222 +P 4.3914 16.09765 16.09765 1.9e-5 0.000222 0.000222 +P 13.16988 16.09765 1.46362 -1.9e-5 0.000222 -0.000222 +P 16.09765 1.46362 13.16988 0.000222 -0.000222 -1.9e-5 +P 13.16988 1.46362 16.09765 -1.9e-5 -0.000222 0.000222 +P 1.46362 16.09765 13.16988 -0.000222 0.000222 -1.9e-5 +P 1.46362 13.16988 16.09765 -0.000222 -1.9e-5 0.000222 +P 4.3914 1.46362 1.46362 1.9e-5 -0.000222 -0.000222 +P 1.46362 4.3914 1.46362 -0.000222 1.9e-5 -0.000222 +P 1.46362 1.46362 4.3914 -0.000222 -0.000222 1.9e-5 +P 16.0973 16.0973 16.0973 -6.5e-5 -6.5e-5 -6.5e-5 +P 16.0973 1.46397 1.46397 -6.5e-5 6.5e-5 6.5e-5 +P 1.46397 16.0973 1.46397 6.5e-5 -6.5e-5 6.5e-5 +P 1.46397 1.46397 16.0973 6.5e-5 6.5e-5 -6.5e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91940757 stress="-9.83701 -0.0 -0.0 -0.0 -9.83701 0.0 -0.0 0.0 -9.83701" pbc="T T T" +In 11.68703 11.68703 8.77541 0.000119 0.000119 -0.001081 +In 11.68703 8.77541 11.68703 0.000119 -0.001081 0.000119 +In 8.77541 11.68703 11.68703 -0.001081 0.000119 0.000119 +In 11.68703 8.78586 5.87425 0.000119 0.001081 -0.000119 +In 11.68703 5.87425 8.78586 0.000119 -0.000119 0.001081 +In 8.78586 11.68703 5.87425 0.001081 0.000119 -0.000119 +In 8.78586 5.87425 11.68703 0.001081 -0.000119 0.000119 +In 5.87425 11.68703 8.78586 -0.000119 0.000119 0.001081 +In 5.87425 8.78586 11.68703 -0.000119 0.001081 0.000119 +In 8.77541 5.87425 5.87425 -0.001081 -0.000119 -0.000119 +In 5.87425 8.77541 5.87425 -0.000119 -0.001081 -0.000119 +In 5.87425 5.87425 8.77541 -0.000119 -0.000119 -0.001081 +In 14.63979 8.78064 8.78064 -0.000851 -0.0 -0.0 +In 8.78064 14.63979 8.78064 -0.0 -0.000851 -0.0 +In 8.78064 8.78064 14.63979 -0.0 -0.0 -0.000851 +In 8.78064 8.78064 2.92149 -0.0 -0.0 0.000851 +In 8.78064 2.92149 8.78064 -0.0 0.000851 -0.0 +In 2.92149 8.78064 8.78064 0.000851 -0.0 -0.0 +In 14.62936 11.70617 11.70617 -0.0008 -7.9e-5 -7.9e-5 +In 11.70617 14.62936 11.70617 -7.9e-5 -0.0008 -7.9e-5 +In 11.70617 11.70617 14.62936 -7.9e-5 -7.9e-5 -0.0008 +In 14.63393 11.70735 5.85393 -0.000463 -0.000527 0.000527 +In 11.70735 14.63393 5.85393 -0.000527 -0.000463 0.000527 +In 14.63393 5.85393 11.70735 -0.000463 0.000527 -0.000527 +In 11.70735 5.85393 14.63393 -0.000527 0.000527 -0.000463 +In 5.85393 14.63393 11.70735 0.000527 -0.000463 -0.000527 +In 5.85393 11.70735 14.63393 0.000527 -0.000527 -0.000463 +In 14.62936 5.85511 5.85511 -0.0008 7.9e-5 7.9e-5 +In 11.70735 11.70735 2.92734 -0.000527 -0.000527 0.000463 +In 11.70735 2.92734 11.70735 -0.000527 0.000463 -0.000527 +In 5.85511 14.62936 5.85511 7.9e-5 -0.0008 7.9e-5 +In 5.85511 5.85511 14.62936 7.9e-5 7.9e-5 -0.0008 +In 2.92734 11.70735 11.70735 0.000463 -0.000527 -0.000527 +In 11.70617 5.85511 2.93191 -7.9e-5 7.9e-5 0.0008 +In 11.70617 2.93191 5.85511 -7.9e-5 0.0008 7.9e-5 +In 5.85511 11.70617 2.93191 7.9e-5 -7.9e-5 0.0008 +In 2.93191 11.70617 5.85511 0.0008 -7.9e-5 7.9e-5 +In 5.85511 2.93191 11.70617 7.9e-5 0.0008 -7.9e-5 +In 2.93191 5.85511 11.70617 0.0008 7.9e-5 -7.9e-5 +In 5.85393 5.85393 2.92734 0.000527 0.000527 0.000463 +In 5.85393 2.92734 5.85393 0.000527 0.000463 0.000527 +In 2.92734 5.85393 5.85393 0.000463 0.000527 0.000527 +In 14.62692 14.62692 8.78272 -0.00053 -0.00053 0.000232 +In 14.62692 8.78272 14.62692 -0.00053 0.000232 -0.00053 +In 8.78272 14.62692 14.62692 0.000232 -0.00053 -0.00053 +In 14.62692 8.77856 2.93436 -0.00053 -0.000232 0.00053 +In 14.62692 2.93436 8.77856 -0.00053 0.00053 -0.000232 +In 8.77856 14.62692 2.93436 -0.000232 -0.00053 0.00053 +In 8.77856 2.93436 14.62692 -0.000232 0.00053 -0.00053 +In 2.93436 14.62692 8.77856 0.00053 -0.00053 -0.000232 +In 2.93436 8.77856 14.62692 0.00053 -0.000232 -0.00053 +In 8.78272 2.93436 2.93436 0.000232 0.00053 0.00053 +In 2.93436 8.78272 2.93436 0.00053 0.000232 0.00053 +In 2.93436 2.93436 8.78272 0.00053 0.00053 0.000232 +In -0.0 11.70762 8.78064 -0.0 0.000183 -0.0 +In -0.0 8.78064 11.70762 -0.0 -0.0 0.000183 +In 11.70762 0.0 8.78064 0.000183 -0.0 -0.0 +In 8.78064 0.0 11.70762 -0.0 -0.0 0.000183 +In 11.70762 8.78064 -0.0 0.000183 -0.0 -0.0 +In 8.78064 11.70762 -0.0 -0.0 0.000183 -0.0 +In -0.0 8.78064 5.85365 -0.0 -0.0 -0.000183 +In -0.0 5.85365 8.78064 -0.0 -0.000183 -0.0 +In 8.78064 0.0 5.85365 -0.0 -0.0 -0.000183 +In 5.85365 0.0 8.78064 -0.000183 -0.0 -0.0 +In 8.78064 5.85365 -0.0 -0.0 -0.000183 -0.0 +In 5.85365 8.78064 -0.0 -0.000183 -0.0 -0.0 +In 14.63348 14.63348 14.63348 -0.000591 -0.000591 -0.000591 +In 14.6345 14.6345 2.92678 0.000281 0.000281 -0.000281 +In 14.6345 2.92678 14.6345 0.000281 -0.000281 0.000281 +In 2.92678 14.6345 14.6345 -0.000281 0.000281 0.000281 +In 14.63348 2.92779 2.92779 -0.000591 0.000591 0.000591 +In 2.92779 14.63348 2.92779 0.000591 -0.000591 0.000591 +In 2.92779 2.92779 14.63348 0.000591 0.000591 -0.000591 +In 2.92678 2.92678 2.92678 -0.000281 -0.000281 -0.000281 +In 17.56049 14.63365 11.70662 -1.7e-5 0.000322 -0.000829 +In 17.56049 11.70662 14.63365 -1.7e-5 -0.000829 0.000322 +In 14.63365 17.56049 11.70662 0.000322 -1.7e-5 -0.000829 +In 14.63365 11.70662 17.56049 0.000322 -0.000829 -1.7e-5 +In 11.70662 17.56049 14.63365 -0.000829 -1.7e-5 0.000322 +In 11.70662 14.63365 17.56049 -0.000829 0.000322 -1.7e-5 +In 0.00079 14.63365 5.85466 1.7e-5 0.000322 0.000829 +In 14.63365 0.00079 5.85466 0.000322 1.7e-5 0.000829 +In 0.00079 5.85466 14.63365 1.7e-5 0.000829 0.000322 +In 14.63365 5.85466 0.00079 0.000322 0.000829 1.7e-5 +In 0.00079 11.70662 2.92762 1.7e-5 -0.000829 -0.000322 +In 5.85466 0.00079 14.63365 0.000829 1.7e-5 0.000322 +In 5.85466 14.63365 0.00079 0.000829 0.000322 1.7e-5 +In 11.70662 0.00079 2.92762 -0.000829 1.7e-5 -0.000322 +In 0.00079 2.92762 11.70662 1.7e-5 -0.000322 -0.000829 +In 11.70662 2.92762 0.00079 -0.000829 -0.000322 1.7e-5 +In 17.56049 5.85466 2.92762 -1.7e-5 0.000829 -0.000322 +In 2.92762 0.00079 11.70662 -0.000322 1.7e-5 -0.000829 +In 17.56049 2.92762 5.85466 -1.7e-5 -0.000322 0.000829 +In 2.92762 11.70662 0.00079 -0.000322 -0.000829 1.7e-5 +In 5.85466 17.56049 2.92762 0.000829 -1.7e-5 -0.000322 +In 2.92762 17.56049 5.85466 -0.000322 -1.7e-5 0.000829 +In 5.85466 2.92762 17.56049 0.000829 -0.000322 -1.7e-5 +In 2.92762 5.85466 17.56049 -0.000322 0.000829 -1.7e-5 +In -0.0 0.0 8.78064 -0.0 -0.0 -0.0 +In -0.0 8.78064 -0.0 -0.0 -0.0 -0.0 +In 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 +In -0.0 0.0 14.63409 -0.0 -0.0 -0.000574 +In -0.0 14.63409 -0.0 -0.0 -0.000574 -0.0 +In 14.63409 0.0 -0.0 -0.000574 -0.0 -0.0 +In -0.0 0.0 2.92719 -0.0 -0.0 0.000574 +In -0.0 2.92719 -0.0 -0.0 0.000574 -0.0 +In 2.92719 0.0 -0.0 0.000574 -0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +P 10.17614 10.17614 10.17614 0.003942 0.003942 0.003942 +P 10.17614 7.38513 7.38513 0.003942 -0.003942 -0.003942 +P 7.38513 10.17614 7.38513 -0.003942 0.003942 -0.003942 +P 7.38513 7.38513 10.17614 -0.003942 -0.003942 0.003942 +P 13.17136 10.24112 7.32015 -0.000569 -2.0e-6 2.0e-6 +P 13.17136 7.32015 10.24112 -0.000569 2.0e-6 -2.0e-6 +P 10.24112 13.17136 7.32015 -2.0e-6 -0.000569 2.0e-6 +P 10.24112 7.32015 13.17136 -2.0e-6 2.0e-6 -0.000569 +P 7.32015 13.17136 10.24112 2.0e-6 -0.000569 -2.0e-6 +P 7.32015 10.24112 13.17136 2.0e-6 -2.0e-6 -0.000569 +P 10.24112 10.24112 4.38992 -2.0e-6 -2.0e-6 0.000569 +P 10.24112 4.38992 10.24112 -2.0e-6 0.000569 -2.0e-6 +P 4.38992 10.24112 10.24112 0.000569 -2.0e-6 -2.0e-6 +P 7.32015 7.32015 4.38992 2.0e-6 2.0e-6 0.000569 +P 7.32015 4.38992 7.32015 2.0e-6 0.000569 2.0e-6 +P 4.38992 7.32015 7.32015 0.000569 2.0e-6 2.0e-6 +P 13.15576 13.15576 10.24006 -0.00082 -0.00082 -0.001447 +P 13.15576 10.24006 13.15576 -0.00082 -0.001447 -0.00082 +P 10.24006 13.15576 13.15576 -0.001447 -0.00082 -0.00082 +P 13.15576 7.32122 4.40552 -0.00082 0.001447 0.00082 +P 13.15576 4.40552 7.32122 -0.00082 0.00082 0.001447 +P 7.32122 13.15576 4.40552 0.001447 -0.00082 0.00082 +P 4.40552 13.15576 7.32122 0.00082 -0.00082 0.001447 +P 7.32122 4.40552 13.15576 0.001447 0.00082 -0.00082 +P 4.40552 7.32122 13.15576 0.00082 0.001447 -0.00082 +P 10.24006 4.40552 4.40552 -0.001447 0.00082 0.00082 +P 4.40552 10.24006 4.40552 0.00082 -0.001447 0.00082 +P 4.40552 4.40552 10.24006 0.00082 0.00082 -0.001447 +P 16.09836 10.24512 10.24512 0.000194 0.000109 0.000109 +P 10.24512 16.09836 10.24512 0.000109 0.000194 0.000109 +P 10.24512 10.24512 16.09836 0.000109 0.000109 0.000194 +P 16.09836 7.31615 7.31615 0.000194 -0.000109 -0.000109 +P 13.17026 13.17026 4.39102 0.000457 0.000457 -0.000457 +P 13.17026 4.39102 13.17026 0.000457 -0.000457 0.000457 +P 7.31615 16.09836 7.31615 -0.000109 0.000194 -0.000109 +P 7.31615 7.31615 16.09836 -0.000109 -0.000109 0.000194 +P 4.39102 13.17026 13.17026 -0.000457 0.000457 0.000457 +P 10.24512 7.31615 1.46292 0.000109 -0.000109 -0.000194 +P 7.31615 10.24512 1.46292 -0.000109 0.000109 -0.000194 +P 10.24512 1.46292 7.31615 0.000109 -0.000194 -0.000109 +P 7.31615 1.46292 10.24512 -0.000109 -0.000194 0.000109 +P 1.46292 10.24512 7.31615 -0.000194 0.000109 -0.000109 +P 1.46292 7.31615 10.24512 -0.000194 -0.000109 0.000109 +P 4.39102 4.39102 4.39102 -0.000457 -0.000457 -0.000457 +P 16.0965 13.17001 7.31786 4.0e-5 0.000618 -0.000115 +P 13.17001 16.0965 7.31786 0.000618 4.0e-5 -0.000115 +P 16.0965 7.31786 13.17001 4.0e-5 -0.000115 0.000618 +P 13.17001 7.31786 16.0965 0.000618 -0.000115 4.0e-5 +P 7.31786 16.0965 13.17001 -0.000115 4.0e-5 0.000618 +P 7.31786 13.17001 16.0965 -0.000115 0.000618 4.0e-5 +P 16.0965 10.24342 4.39126 4.0e-5 0.000115 -0.000618 +P 16.0965 4.39126 10.24342 4.0e-5 -0.000618 0.000115 +P 10.24342 16.0965 4.39126 0.000115 4.0e-5 -0.000618 +P 10.24342 4.39126 16.0965 0.000115 -0.000618 4.0e-5 +P 4.39126 16.0965 10.24342 -0.000618 4.0e-5 0.000115 +P 4.39126 10.24342 16.0965 -0.000618 0.000115 4.0e-5 +P 13.17001 10.24342 1.46477 0.000618 0.000115 -4.0e-5 +P 10.24342 13.17001 1.46477 0.000115 0.000618 -4.0e-5 +P 13.17001 1.46477 10.24342 0.000618 -4.0e-5 0.000115 +P 10.24342 1.46477 13.17001 0.000115 -4.0e-5 0.000618 +P 1.46477 13.17001 10.24342 -4.0e-5 0.000618 0.000115 +P 1.46477 10.24342 13.17001 -4.0e-5 0.000115 0.000618 +P 7.31786 4.39126 1.46477 -0.000115 -0.000618 -4.0e-5 +P 7.31786 1.46477 4.39126 -0.000115 -4.0e-5 -0.000618 +P 4.39126 7.31786 1.46477 -0.000618 -0.000115 -4.0e-5 +P 4.39126 1.46477 7.31786 -0.000618 -4.0e-5 -0.000115 +P 1.46477 7.31786 4.39126 -4.0e-5 -0.000115 -0.000618 +P 1.46477 4.39126 7.31786 -4.0e-5 -0.000618 -0.000115 +P 16.09569 13.16886 13.16886 0.000329 3.5e-5 3.5e-5 +P 13.16886 16.09569 13.16886 3.5e-5 0.000329 3.5e-5 +P 13.16886 13.16886 16.09569 3.5e-5 3.5e-5 0.000329 +P 16.09569 4.39242 4.39242 0.000329 -3.5e-5 -3.5e-5 +P 4.39242 16.09569 4.39242 -3.5e-5 0.000329 -3.5e-5 +P 4.39242 4.39242 16.09569 -3.5e-5 -3.5e-5 0.000329 +P 13.16886 4.39242 1.46558 3.5e-5 -3.5e-5 -0.000329 +P 13.16886 1.46558 4.39242 3.5e-5 -0.000329 -3.5e-5 +P 4.39242 13.16886 1.46558 -3.5e-5 3.5e-5 -0.000329 +P 1.46558 13.16886 4.39242 -0.000329 3.5e-5 -3.5e-5 +P 4.39242 1.46558 13.16886 -3.5e-5 -0.000329 3.5e-5 +P 1.46558 4.39242 13.16886 -0.000329 -3.5e-5 3.5e-5 +P 16.09469 16.09469 10.24236 7.0e-5 7.0e-5 -0.000522 +P 16.09469 10.24236 16.09469 7.0e-5 -0.000522 7.0e-5 +P 10.24236 16.09469 16.09469 -0.000522 7.0e-5 7.0e-5 +P 16.09469 7.31891 1.46658 7.0e-5 0.000522 -7.0e-5 +P 16.09469 1.46658 7.31891 7.0e-5 -7.0e-5 0.000522 +P 7.31891 16.09469 1.46658 0.000522 7.0e-5 -7.0e-5 +P 1.46658 16.09469 7.31891 -7.0e-5 7.0e-5 0.000522 +P 7.31891 1.46658 16.09469 0.000522 -7.0e-5 7.0e-5 +P 1.46658 7.31891 16.09469 -7.0e-5 0.000522 7.0e-5 +P 10.24236 1.46658 1.46658 -0.000522 -7.0e-5 -7.0e-5 +P 1.46658 10.24236 1.46658 -7.0e-5 -0.000522 -7.0e-5 +P 1.46658 1.46658 10.24236 -7.0e-5 -7.0e-5 -0.000522 +P 16.09765 16.09765 4.39143 0.000135 0.000135 0.000115 +P 16.09765 4.39143 16.09765 0.000135 0.000115 0.000135 +P 16.09765 13.16984 1.46362 0.000135 -0.000115 -0.000135 +P 4.39143 16.09765 16.09765 0.000115 0.000135 0.000135 +P 13.16984 16.09765 1.46362 -0.000115 0.000135 -0.000135 +P 16.09765 1.46362 13.16984 0.000135 -0.000135 -0.000115 +P 13.16984 1.46362 16.09765 -0.000115 -0.000135 0.000135 +P 1.46362 16.09765 13.16984 -0.000135 0.000135 -0.000115 +P 1.46362 13.16984 16.09765 -0.000135 -0.000115 0.000135 +P 4.39143 1.46362 1.46362 0.000115 -0.000135 -0.000135 +P 1.46362 4.39143 1.46362 -0.000135 0.000115 -0.000135 +P 1.46362 1.46362 4.39143 -0.000135 -0.000135 0.000115 +P 16.09729 16.09729 16.09729 -0.000107 -0.000107 -0.000107 +P 16.09729 1.46399 1.46399 -0.000107 0.000107 0.000107 +P 1.46399 16.09729 1.46399 0.000107 -0.000107 0.000107 +P 1.46399 1.46399 16.09729 0.000107 0.000107 -0.000107 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91943697 stress="-9.87181 -0.0 0.0 -0.0 -9.87181 -0.0 0.0 -0.0 -9.87181" pbc="T T T" +In 11.68692 11.68692 8.77533 0.000272 0.000272 -0.001666 +In 11.68692 8.77533 11.68692 0.000272 -0.001666 0.000272 +In 8.77533 11.68692 11.68692 -0.001666 0.000272 0.000272 +In 11.68692 8.78594 5.87436 0.000272 0.001666 -0.000272 +In 11.68692 5.87436 8.78594 0.000272 -0.000272 0.001666 +In 8.78594 11.68692 5.87436 0.001666 0.000272 -0.000272 +In 8.78594 5.87436 11.68692 0.001666 -0.000272 0.000272 +In 5.87436 11.68692 8.78594 -0.000272 0.000272 0.001666 +In 5.87436 8.78594 11.68692 -0.000272 0.001666 0.000272 +In 8.77533 5.87436 5.87436 -0.001666 -0.000272 -0.000272 +In 5.87436 8.77533 5.87436 -0.000272 -0.001666 -0.000272 +In 5.87436 5.87436 8.77533 -0.000272 -0.000272 -0.001666 +In 14.63977 8.78064 8.78064 -0.000332 -0.0 -0.0 +In 8.78064 14.63977 8.78064 0.0 -0.000332 -0.0 +In 8.78064 8.78064 14.63977 0.0 -0.0 -0.000332 +In 8.78064 8.78064 2.9215 0.0 -0.0 0.000332 +In 8.78064 2.9215 8.78064 0.0 0.000332 -0.0 +In 2.9215 8.78064 8.78064 0.000332 -0.0 -0.0 +In 14.62934 11.70614 11.70614 -0.001564 -0.000138 -0.000138 +In 11.70614 14.62934 11.70614 -0.000138 -0.001564 -0.000138 +In 11.70614 11.70614 14.62934 -0.000138 -0.000138 -0.001564 +In 14.63393 11.70732 5.85396 -0.000407 -0.000302 0.000302 +In 11.70732 14.63393 5.85396 -0.000302 -0.000407 0.000302 +In 14.63393 5.85396 11.70732 -0.000407 0.000302 -0.000302 +In 11.70732 5.85396 14.63393 -0.000302 0.000302 -0.000407 +In 5.85396 14.63393 11.70732 0.000302 -0.000407 -0.000302 +In 5.85396 11.70732 14.63393 0.000302 -0.000302 -0.000407 +In 14.62934 5.85514 5.85514 -0.001564 0.000138 0.000138 +In 11.70732 11.70732 2.92735 -0.000302 -0.000302 0.000407 +In 11.70732 2.92735 11.70732 -0.000302 0.000407 -0.000302 +In 5.85514 14.62934 5.85514 0.000138 -0.001564 0.000138 +In 5.85514 5.85514 14.62934 0.000138 0.000138 -0.001564 +In 2.92735 11.70732 11.70732 0.000407 -0.000302 -0.000302 +In 11.70614 5.85514 2.93193 -0.000138 0.000138 0.001564 +In 11.70614 2.93193 5.85514 -0.000138 0.001564 0.000138 +In 5.85514 11.70614 2.93193 0.000138 -0.000138 0.001564 +In 2.93193 11.70614 5.85514 0.001564 -0.000138 0.000138 +In 5.85514 2.93193 11.70614 0.000138 0.001564 -0.000138 +In 2.93193 5.85514 11.70614 0.001564 0.000138 -0.000138 +In 5.85396 5.85396 2.92735 0.000302 0.000302 0.000407 +In 5.85396 2.92735 5.85396 0.000302 0.000407 0.000302 +In 2.92735 5.85396 5.85396 0.000407 0.000302 0.000302 +In 14.62679 14.62679 8.78275 -0.001209 -0.001209 0.000647 +In 14.62679 8.78275 14.62679 -0.001209 0.000647 -0.001209 +In 8.78275 14.62679 14.62679 0.000647 -0.001209 -0.001209 +In 14.62679 8.77853 2.93449 -0.001209 -0.000647 0.001209 +In 14.62679 2.93449 8.77853 -0.001209 0.001209 -0.000647 +In 8.77853 14.62679 2.93449 -0.000647 -0.001209 0.001209 +In 8.77853 2.93449 14.62679 -0.000647 0.001209 -0.001209 +In 2.93449 14.62679 8.77853 0.001209 -0.001209 -0.000647 +In 2.93449 8.77853 14.62679 0.001209 -0.000647 -0.001209 +In 8.78275 2.93449 2.93449 0.000647 0.001209 0.001209 +In 2.93449 8.78275 2.93449 0.001209 0.000647 0.001209 +In 2.93449 2.93449 8.78275 0.001209 0.001209 0.000647 +In -0.0 11.70765 8.78064 0.0 0.000478 -0.0 +In -0.0 8.78064 11.70765 0.0 -0.0 0.000478 +In 11.70765 0.0 8.78064 0.000478 -0.0 -0.0 +In 8.78064 0.0 11.70765 0.0 -0.0 0.000478 +In 11.70765 8.78064 -0.0 0.000478 -0.0 -0.0 +In 8.78064 11.70765 -0.0 0.0 0.000478 -0.0 +In -0.0 8.78064 5.85362 0.0 -0.0 -0.000478 +In -0.0 5.85362 8.78064 0.0 -0.000478 -0.0 +In 8.78064 0.0 5.85362 0.0 -0.0 -0.000478 +In 5.85362 0.0 8.78064 -0.000478 -0.0 -0.0 +In 8.78064 5.85362 -0.0 0.0 -0.000478 -0.0 +In 5.85362 8.78064 -0.0 -0.000478 -0.0 -0.0 +In 14.63341 14.63341 14.63341 -0.000588 -0.000588 -0.000588 +In 14.63449 14.63449 2.92678 0.000436 0.000436 -0.000436 +In 14.63449 2.92678 14.63449 0.000436 -0.000436 0.000436 +In 2.92678 14.63449 14.63449 -0.000436 0.000436 0.000436 +In 14.63341 2.92787 2.92787 -0.000588 0.000588 0.000588 +In 2.92787 14.63341 2.92787 0.000588 -0.000588 0.000588 +In 2.92787 2.92787 14.63341 0.000588 0.000588 -0.000588 +In 2.92678 2.92678 2.92678 -0.000436 -0.000436 -0.000436 +In 17.56047 14.63367 11.70652 -0.000216 0.000622 -0.000874 +In 17.56047 11.70652 14.63367 -0.000216 -0.000874 0.000622 +In 14.63367 17.56047 11.70652 0.000622 -0.000216 -0.000874 +In 14.63367 11.70652 17.56047 0.000622 -0.000874 -0.000216 +In 11.70652 17.56047 14.63367 -0.000874 -0.000216 0.000622 +In 11.70652 14.63367 17.56047 -0.000874 0.000622 -0.000216 +In 0.0008 14.63367 5.85476 0.000216 0.000622 0.000874 +In 14.63367 0.0008 5.85476 0.000622 0.000216 0.000874 +In 0.0008 5.85476 14.63367 0.000216 0.000874 0.000622 +In 14.63367 5.85476 0.0008 0.000622 0.000874 0.000216 +In 0.0008 11.70652 2.9276 0.000216 -0.000874 -0.000622 +In 5.85476 0.0008 14.63367 0.000874 0.000216 0.000622 +In 5.85476 14.63367 0.0008 0.000874 0.000622 0.000216 +In 11.70652 0.0008 2.9276 -0.000874 0.000216 -0.000622 +In 0.0008 2.9276 11.70652 0.000216 -0.000622 -0.000874 +In 11.70652 2.9276 0.0008 -0.000874 -0.000622 0.000216 +In 17.56047 5.85476 2.9276 -0.000216 0.000874 -0.000622 +In 2.9276 0.0008 11.70652 -0.000622 0.000216 -0.000874 +In 17.56047 2.9276 5.85476 -0.000216 -0.000622 0.000874 +In 2.9276 11.70652 0.0008 -0.000622 -0.000874 0.000216 +In 5.85476 17.56047 2.9276 0.000874 -0.000216 -0.000622 +In 2.9276 17.56047 5.85476 -0.000622 -0.000216 0.000874 +In 5.85476 2.9276 17.56047 0.000874 -0.000622 -0.000216 +In 2.9276 5.85476 17.56047 -0.000622 0.000874 -0.000216 +In -0.0 0.0 8.78064 0.0 -0.0 -0.0 +In -0.0 8.78064 -0.0 0.0 -0.0 -0.0 +In 8.78064 0.0 -0.0 0.0 -0.0 -0.0 +In -0.0 0.0 14.63399 0.0 -0.0 -0.000403 +In -0.0 14.63399 -0.0 0.0 -0.000403 -0.0 +In 14.63399 0.0 -0.0 -0.000403 -0.0 -0.0 +In -0.0 0.0 2.92728 0.0 -0.0 0.000403 +In -0.0 2.92728 -0.0 0.0 0.000403 -0.0 +In 2.92728 0.0 -0.0 0.000403 -0.0 -0.0 +P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +P 10.17652 10.17652 10.17652 0.001164 0.001164 0.001164 +P 10.17652 7.38475 7.38475 0.001164 -0.001164 -0.001164 +P 7.38475 10.17652 7.38475 -0.001164 0.001164 -0.001164 +P 7.38475 7.38475 10.17652 -0.001164 -0.001164 0.001164 +P 13.17127 10.24109 7.32018 0.000215 0.000214 -0.000214 +P 13.17127 7.32018 10.24109 0.000215 -0.000214 0.000214 +P 10.24109 13.17127 7.32018 0.000214 0.000215 -0.000214 +P 10.24109 7.32018 13.17127 0.000214 -0.000214 0.000215 +P 7.32018 13.17127 10.24109 -0.000214 0.000215 0.000214 +P 7.32018 10.24109 13.17127 -0.000214 0.000214 0.000215 +P 10.24109 10.24109 4.39 0.000214 0.000214 -0.000215 +P 10.24109 4.39 10.24109 0.000214 -0.000215 0.000214 +P 4.39 10.24109 10.24109 -0.000215 0.000214 0.000214 +P 7.32018 7.32018 4.39 -0.000214 -0.000214 -0.000215 +P 7.32018 4.39 7.32018 -0.000214 -0.000215 -0.000214 +P 4.39 7.32018 7.32018 -0.000215 -0.000214 -0.000214 +P 13.15551 13.15551 10.23982 0.00059 0.00059 0.000597 +P 13.15551 10.23982 13.15551 0.00059 0.000597 0.00059 +P 10.23982 13.15551 13.15551 0.000597 0.00059 0.00059 +P 13.15551 7.32146 4.40576 0.00059 -0.000597 -0.00059 +P 13.15551 4.40576 7.32146 0.00059 -0.00059 -0.000597 +P 7.32146 13.15551 4.40576 -0.000597 0.00059 -0.00059 +P 4.40576 13.15551 7.32146 -0.00059 0.00059 -0.000597 +P 7.32146 4.40576 13.15551 -0.000597 -0.00059 0.00059 +P 4.40576 7.32146 13.15551 -0.00059 -0.000597 0.00059 +P 10.23982 4.40576 4.40576 0.000597 -0.00059 -0.00059 +P 4.40576 10.23982 4.40576 -0.00059 0.000597 -0.00059 +P 4.40576 4.40576 10.23982 -0.00059 -0.00059 0.000597 +P 16.09841 10.24514 10.24514 -0.000223 -0.000186 -0.000186 +P 10.24514 16.09841 10.24514 -0.000186 -0.000223 -0.000186 +P 10.24514 10.24514 16.09841 -0.000186 -0.000186 -0.000223 +P 16.09841 7.31613 7.31613 -0.000223 0.000186 0.000186 +P 13.17031 13.17031 4.39097 -0.000246 -0.000246 0.000246 +P 13.17031 4.39097 13.17031 -0.000246 0.000246 -0.000246 +P 7.31613 16.09841 7.31613 0.000186 -0.000223 0.000186 +P 7.31613 7.31613 16.09841 0.000186 0.000186 -0.000223 +P 4.39097 13.17031 13.17031 0.000246 -0.000246 -0.000246 +P 10.24514 7.31613 1.46286 -0.000186 0.000186 0.000223 +P 7.31613 10.24514 1.46286 0.000186 -0.000186 0.000223 +P 10.24514 1.46286 7.31613 -0.000186 0.000223 0.000186 +P 7.31613 1.46286 10.24514 0.000186 0.000223 -0.000186 +P 1.46286 10.24514 7.31613 0.000223 -0.000186 0.000186 +P 1.46286 7.31613 10.24514 0.000223 0.000186 -0.000186 +P 4.39097 4.39097 4.39097 0.000246 0.000246 0.000246 +P 16.0965 13.17011 7.31786 -0.00016 -0.000456 6.1e-5 +P 13.17011 16.0965 7.31786 -0.000456 -0.00016 6.1e-5 +P 16.0965 7.31786 13.17011 -0.00016 6.1e-5 -0.000456 +P 13.17011 7.31786 16.0965 -0.000456 6.1e-5 -0.00016 +P 7.31786 16.0965 13.17011 6.1e-5 -0.00016 -0.000456 +P 7.31786 13.17011 16.0965 6.1e-5 -0.000456 -0.00016 +P 16.0965 10.24342 4.39117 -0.00016 -6.1e-5 0.000456 +P 16.0965 4.39117 10.24342 -0.00016 0.000456 -6.1e-5 +P 10.24342 16.0965 4.39117 -6.1e-5 -0.00016 0.000456 +P 10.24342 4.39117 16.0965 -6.1e-5 0.000456 -0.00016 +P 4.39117 16.0965 10.24342 0.000456 -0.00016 -6.1e-5 +P 4.39117 10.24342 16.0965 0.000456 -6.1e-5 -0.00016 +P 13.17011 10.24342 1.46478 -0.000456 -6.1e-5 0.00016 +P 10.24342 13.17011 1.46478 -6.1e-5 -0.000456 0.00016 +P 13.17011 1.46478 10.24342 -0.000456 0.00016 -6.1e-5 +P 10.24342 1.46478 13.17011 -6.1e-5 0.00016 -0.000456 +P 1.46478 13.17011 10.24342 0.00016 -0.000456 -6.1e-5 +P 1.46478 10.24342 13.17011 0.00016 -6.1e-5 -0.000456 +P 7.31786 4.39117 1.46478 6.1e-5 0.000456 0.00016 +P 7.31786 1.46478 4.39117 6.1e-5 0.00016 0.000456 +P 4.39117 7.31786 1.46478 0.000456 6.1e-5 0.00016 +P 4.39117 1.46478 7.31786 0.000456 0.00016 6.1e-5 +P 1.46478 7.31786 4.39117 0.00016 6.1e-5 0.000456 +P 1.46478 4.39117 7.31786 0.00016 0.000456 6.1e-5 +P 16.09572 13.16884 13.16884 7.6e-5 -0.000251 -0.000251 +P 13.16884 16.09572 13.16884 -0.000251 7.6e-5 -0.000251 +P 13.16884 13.16884 16.09572 -0.000251 -0.000251 7.6e-5 +P 16.09572 4.39243 4.39243 7.6e-5 0.000251 0.000251 +P 4.39243 16.09572 4.39243 0.000251 7.6e-5 0.000251 +P 4.39243 4.39243 16.09572 0.000251 0.000251 7.6e-5 +P 13.16884 4.39243 1.46556 -0.000251 0.000251 -7.6e-5 +P 13.16884 1.46556 4.39243 -0.000251 -7.6e-5 0.000251 +P 4.39243 13.16884 1.46556 0.000251 -0.000251 -7.6e-5 +P 1.46556 13.16884 4.39243 -7.6e-5 -0.000251 0.000251 +P 4.39243 1.46556 13.16884 0.000251 -7.6e-5 -0.000251 +P 1.46556 4.39243 13.16884 -7.6e-5 0.000251 -0.000251 +P 16.09467 16.09467 10.24225 -0.000245 -0.000245 -0.000212 +P 16.09467 10.24225 16.09467 -0.000245 -0.000212 -0.000245 +P 10.24225 16.09467 16.09467 -0.000212 -0.000245 -0.000245 +P 16.09467 7.31902 1.4666 -0.000245 0.000212 0.000245 +P 16.09467 1.4666 7.31902 -0.000245 0.000245 0.000212 +P 7.31902 16.09467 1.4666 0.000212 -0.000245 0.000245 +P 1.4666 16.09467 7.31902 0.000245 -0.000245 0.000212 +P 7.31902 1.4666 16.09467 0.000212 0.000245 -0.000245 +P 1.4666 7.31902 16.09467 0.000245 0.000212 -0.000245 +P 10.24225 1.4666 1.4666 -0.000212 0.000245 0.000245 +P 1.4666 10.24225 1.4666 0.000245 -0.000212 0.000245 +P 1.4666 1.4666 10.24225 0.000245 0.000245 -0.000212 +P 16.09766 16.09766 4.39148 1.9e-5 1.9e-5 0.000266 +P 16.09766 4.39148 16.09766 1.9e-5 0.000266 1.9e-5 +P 16.09766 13.1698 1.46362 1.9e-5 -0.000266 -1.9e-5 +P 4.39148 16.09766 16.09766 0.000266 1.9e-5 1.9e-5 +P 13.1698 16.09766 1.46362 -0.000266 1.9e-5 -1.9e-5 +P 16.09766 1.46362 13.1698 1.9e-5 -1.9e-5 -0.000266 +P 13.1698 1.46362 16.09766 -0.000266 -1.9e-5 1.9e-5 +P 1.46362 16.09766 13.1698 -1.9e-5 1.9e-5 -0.000266 +P 1.46362 13.1698 16.09766 -1.9e-5 -0.000266 1.9e-5 +P 4.39148 1.46362 1.46362 0.000266 -1.9e-5 -1.9e-5 +P 1.46362 4.39148 1.46362 -1.9e-5 0.000266 -1.9e-5 +P 1.46362 1.46362 4.39148 -1.9e-5 -1.9e-5 0.000266 +P 16.09726 16.09726 16.09726 -0.000175 -0.000175 -0.000175 +P 16.09726 1.46401 1.46401 -0.000175 0.000175 0.000175 +P 1.46401 16.09726 1.46401 0.000175 -0.000175 0.000175 +P 1.46401 1.46401 16.09726 0.000175 0.000175 -0.000175 diff --git a/examples/PACKAGES/pod/InP/XYZ/aa.xyz b/examples/PACKAGES/pod/InP/XYZ/aa.xyz new file mode 100644 index 0000000000..d4adc9b807 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/aa.xyz @@ -0,0 +1,4360 @@ +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.70785622 stress="-9.00411 -0.05772 -0.05772 -0.05772 -9.00411 -0.05772 -0.05772 -0.05772 -9.00411" pbc="T T T" +In 8.84114 8.84114 8.84114 0.337392 0.337392 0.337392 +In 10.31178 7.32211 7.32211 0.29298 -0.324516 -0.324516 +In 7.32211 10.31178 7.32211 -0.324516 0.29298 -0.324516 +In 7.32211 7.32211 10.31178 -0.324516 -0.324516 0.29298 +In 13.11495 10.17928 7.34499 -0.009026 0.025546 0.003185 +In 13.11495 7.34499 10.17928 -0.009026 0.003185 0.025546 +In 10.17928 13.11495 7.34499 0.025546 -0.009026 0.003185 +In 10.17928 7.34499 13.11495 0.025546 0.003185 -0.009026 +In 7.34499 13.11495 10.17928 0.003185 -0.009026 0.025546 +In 7.34499 10.17928 13.11495 0.003185 0.025546 -0.009026 +In 10.24382 10.24382 4.39164 0.000235 0.000235 -0.002275 +In 10.24382 4.39164 10.24382 0.000235 -0.002275 0.000235 +In 4.39164 10.24382 10.24382 -0.002275 0.000235 0.000235 +In 7.32203 7.32203 4.41989 -0.002665 -0.002665 -0.005731 +In 7.32203 4.41989 7.32203 -0.002665 -0.005731 -0.002665 +In 4.41989 7.32203 7.32203 -0.005731 -0.002665 -0.002665 +In 13.17039 13.17039 10.29351 -0.00103 -0.00103 -0.009085 +In 13.17039 10.29351 13.17039 -0.00103 -0.009085 -0.00103 +In 10.29351 13.17039 13.17039 -0.009085 -0.00103 -0.00103 +In 13.21075 7.31525 4.34891 0.004191 -0.018223 -0.00562 +In 13.21075 4.34891 7.31525 0.004191 -0.00562 -0.018223 +In 7.31525 13.21075 4.34891 -0.018223 0.004191 -0.00562 +In 4.34891 13.21075 7.31525 -0.00562 0.004191 -0.018223 +In 7.31525 4.34891 13.21075 -0.018223 -0.00562 0.004191 +In 4.34891 7.31525 13.21075 -0.00562 -0.018223 0.004191 +In 10.2349 4.38711 4.38711 0.010843 -0.002832 -0.002832 +In 4.38711 10.2349 4.38711 -0.002832 0.010843 -0.002832 +In 4.38711 4.38711 10.2349 -0.002832 -0.002832 0.010843 +In 16.11326 10.24442 10.24442 0.000243 0.002095 0.002095 +In 10.24442 16.11326 10.24442 0.002095 0.000243 0.002095 +In 10.24442 10.24442 16.11326 0.002095 0.002095 0.000243 +In 16.10257 7.30604 7.30604 -0.002049 0.002256 0.002256 +In 13.16275 13.16275 4.39696 0.001098 0.001098 0.003276 +In 13.16275 4.39696 13.16275 0.001098 0.003276 0.001098 +In 7.30604 16.10257 7.30604 0.002256 -0.002049 0.002256 +In 7.30604 7.30604 16.10257 0.002256 0.002256 -0.002049 +In 4.39696 13.16275 13.16275 0.003276 0.001098 0.001098 +In 10.24226 7.31667 1.47192 0.001894 -0.002465 -0.001253 +In 7.31667 10.24226 1.47192 -0.002465 0.001894 -0.001253 +In 10.24226 1.47192 7.31667 0.001894 -0.001253 -0.002465 +In 7.31667 1.47192 10.24226 -0.002465 -0.001253 0.001894 +In 1.47192 10.24226 7.31667 -0.001253 0.001894 -0.002465 +In 1.47192 7.31667 10.24226 -0.001253 -0.002465 0.001894 +In 4.39328 4.39328 4.39328 0.004013 0.004013 0.004013 +In 16.09335 13.16487 7.3193 -0.000627 0.000171 -0.002973 +In 13.16487 16.09335 7.3193 0.000171 -0.000627 -0.002973 +In 16.09335 7.3193 13.16487 -0.000627 -0.002973 0.000171 +In 13.16487 7.3193 16.09335 0.000171 -0.002973 -0.000627 +In 7.3193 16.09335 13.16487 -0.002973 -0.000627 0.000171 +In 7.3193 13.16487 16.09335 -0.002973 0.000171 -0.000627 +In 16.07367 10.24558 4.41526 -0.001794 0.011263 0.002974 +In 16.07367 4.41526 10.24558 -0.001794 0.002974 0.011263 +In 10.24558 16.07367 4.41526 0.011263 -0.001794 0.002974 +In 10.24558 4.41526 16.07367 0.011263 0.002974 -0.001794 +In 4.41526 16.07367 10.24558 0.002974 -0.001794 0.011263 +In 4.41526 10.24558 16.07367 0.002974 0.011263 -0.001794 +In 13.17234 10.24707 1.46228 -0.000573 -0.003119 0.000223 +In 10.24707 13.17234 1.46228 -0.003119 -0.000573 0.000223 +In 13.17234 1.46228 10.24707 -0.000573 0.000223 -0.003119 +In 10.24707 1.46228 13.17234 -0.003119 0.000223 -0.000573 +In 1.46228 13.17234 10.24707 0.000223 -0.000573 -0.003119 +In 1.46228 10.24707 13.17234 0.000223 -0.003119 -0.000573 +In 7.31579 4.38984 1.46656 0.001961 0.001714 -0.001381 +In 7.31579 1.46656 4.38984 0.001961 -0.001381 0.001714 +In 4.38984 7.31579 1.46656 0.001714 0.001961 -0.001381 +In 4.38984 1.46656 7.31579 0.001714 -0.001381 0.001961 +In 1.46656 7.31579 4.38984 -0.001381 0.001961 0.001714 +In 1.46656 4.38984 7.31579 -0.001381 0.001714 0.001961 +In 16.1125 13.18324 13.18324 0.002116 0.002789 0.002789 +In 13.18324 16.1125 13.18324 0.002789 0.002116 0.002789 +In 13.18324 13.18324 16.1125 0.002789 0.002789 0.002116 +In 16.10406 4.38615 4.38615 -0.004789 -0.002893 -0.002893 +In 4.38615 16.10406 4.38615 -0.002893 -0.004789 -0.002893 +In 4.38615 4.38615 16.10406 -0.002893 -0.002893 -0.004789 +In 13.16878 4.3885 1.45929 0.00442 0.000328 -0.000632 +In 13.16878 1.45929 4.3885 0.00442 -0.000632 0.000328 +In 4.3885 13.16878 1.45929 0.000328 0.00442 -0.000632 +In 1.45929 13.16878 4.3885 -0.000632 0.00442 0.000328 +In 4.3885 1.45929 13.16878 0.000328 -0.000632 0.00442 +In 1.45929 4.3885 13.16878 -0.000632 0.000328 0.00442 +In 16.08098 16.08098 10.2467 -0.000961 -0.000961 -0.002984 +In 16.08098 10.2467 16.08098 -0.000961 -0.002984 -0.000961 +In 10.2467 16.08098 16.08098 -0.002984 -0.000961 -0.000961 +In 16.1105 7.31601 1.45063 -0.005808 -0.009154 -0.002702 +In 16.1105 1.45063 7.31601 -0.005808 -0.002702 -0.009154 +In 7.31601 16.1105 1.45063 -0.009154 -0.005808 -0.002702 +In 1.45063 16.1105 7.31601 -0.002702 -0.005808 -0.009154 +In 7.31601 1.45063 16.1105 -0.009154 -0.002702 -0.005808 +In 1.45063 7.31601 16.1105 -0.002702 -0.009154 -0.005808 +In 10.24549 1.45371 1.45371 0.009721 -0.000922 -0.000922 +In 1.45371 10.24549 1.45371 -0.000922 0.009721 -0.000922 +In 1.45371 1.45371 10.24549 -0.000922 -0.000922 0.009721 +In 16.09598 16.09598 4.38917 -0.001729 -0.001729 0.000581 +In 16.09598 4.38917 16.09598 -0.001729 0.000581 -0.001729 +In 16.09785 13.16949 1.46695 0.001007 0.004742 0.002798 +In 4.38917 16.09598 16.09598 0.000581 -0.001729 -0.001729 +In 13.16949 16.09785 1.46695 0.004742 0.001007 0.002798 +In 16.09785 1.46695 13.16949 0.001007 0.002798 0.004742 +In 13.16949 1.46695 16.09785 0.004742 0.002798 0.001007 +In 1.46695 16.09785 13.16949 0.002798 0.001007 0.004742 +In 1.46695 13.16949 16.09785 0.002798 0.004742 0.001007 +In 4.38783 1.46521 1.46521 -0.000381 -0.003367 -0.003367 +In 1.46521 4.38783 1.46521 -0.003367 -0.000381 -0.003367 +In 1.46521 1.46521 4.38783 -0.003367 -0.003367 -0.000381 +In 16.10087 16.10087 16.10087 0.004024 0.004024 0.004024 +In 16.09854 1.46407 1.46407 -0.001716 -0.001171 -0.001171 +In 1.46407 16.09854 1.46407 -0.001171 -0.001716 -0.001171 +In 1.46407 1.46407 16.09854 -0.001171 -0.001171 -0.001716 +P 10.30211 10.30211 10.30211 0.036048 0.036048 0.036048 +P 11.60621 11.60621 8.9722 -0.041317 -0.041317 0.024709 +P 11.60621 8.9722 11.60621 -0.041317 0.024709 -0.041317 +P 8.9722 11.60621 11.60621 0.024709 -0.041317 -0.041317 +P 11.74232 8.7541 5.79074 -0.012968 0.004424 0.010889 +P 11.74232 5.79074 8.7541 -0.012968 0.010889 0.004424 +P 8.7541 11.74232 5.79074 0.004424 -0.012968 0.010889 +P 8.7541 5.79074 11.74232 0.004424 0.010889 -0.012968 +P 5.79074 11.74232 8.7541 0.010889 -0.012968 0.004424 +P 5.79074 8.7541 11.74232 0.010889 0.004424 -0.012968 +P 8.80947 5.85693 5.85693 0.003368 0.009155 0.009155 +P 5.85693 8.80947 5.85693 0.009155 0.003368 0.009155 +P 5.85693 5.85693 8.80947 0.009155 0.009155 0.003368 +P 14.64601 8.78261 8.78261 0.006137 -0.004617 -0.004617 +P 8.78261 14.64601 8.78261 -0.004617 0.006137 -0.004617 +P 8.78261 8.78261 14.64601 -0.004617 -0.004617 0.006137 +P 8.77819 8.77819 2.93196 -0.000282 -0.000282 0.000321 +P 8.77819 2.93196 8.77819 -0.000282 0.000321 -0.000282 +P 2.93196 8.77819 8.77819 0.000321 -0.000282 -0.000282 +P 14.6608 11.71455 11.71455 0.010123 0.003895 0.003895 +P 11.71455 14.6608 11.71455 0.003895 0.010123 0.003895 +P 11.71455 11.71455 14.6608 0.003895 0.003895 0.010123 +P 14.58396 11.6988 5.9049 0.001127 -0.017104 -0.005157 +P 11.6988 14.58396 5.9049 -0.017104 0.001127 -0.005157 +P 14.58396 5.9049 11.6988 0.001127 -0.005157 -0.017104 +P 11.6988 5.9049 14.58396 -0.017104 -0.005157 0.001127 +P 5.9049 14.58396 11.6988 -0.005157 0.001127 -0.017104 +P 5.9049 11.6988 14.58396 -0.005157 -0.017104 0.001127 +P 14.63936 5.84544 5.84544 -0.003371 0.000547 0.000547 +P 11.70709 11.70709 2.92285 -0.000921 -0.000921 -0.002128 +P 11.70709 2.92285 11.70709 -0.000921 -0.002128 -0.000921 +P 5.84544 14.63936 5.84544 0.000547 -0.003371 0.000547 +P 5.84544 5.84544 14.63936 0.000547 0.000547 -0.003371 +P 2.92285 11.70709 11.70709 -0.002128 -0.000921 -0.000921 +P 11.71043 5.84818 2.92413 9.1e-5 0.002471 0.001404 +P 11.71043 2.92413 5.84818 9.1e-5 0.001404 0.002471 +P 5.84818 11.71043 2.92413 0.002471 9.1e-5 0.001404 +P 2.92413 11.71043 5.84818 0.001404 9.1e-5 0.002471 +P 5.84818 2.92413 11.71043 0.002471 0.001404 9.1e-5 +P 2.92413 5.84818 11.71043 0.001404 0.002471 9.1e-5 +P 5.86089 5.86089 2.93389 0.001528 0.001528 -0.002143 +P 5.86089 2.93389 5.86089 0.001528 -0.002143 0.001528 +P 2.93389 5.86089 5.86089 -0.002143 0.001528 0.001528 +P 14.60952 14.60952 8.78263 0.0023 0.0023 0.010615 +P 14.60952 8.78263 14.60952 0.0023 0.010615 0.0023 +P 8.78263 14.60952 14.60952 0.010615 0.0023 0.0023 +P 14.66056 8.78831 2.90108 -0.00659 0.002331 0.004103 +P 14.66056 2.90108 8.78831 -0.00659 0.004103 0.002331 +P 8.78831 14.66056 2.90108 0.002331 -0.00659 0.004103 +P 8.78831 2.90108 14.66056 0.002331 0.004103 -0.00659 +P 2.90108 14.66056 8.78831 0.004103 -0.00659 0.002331 +P 2.90108 8.78831 14.66056 0.004103 0.002331 -0.00659 +P 8.78304 2.915 2.915 0.003083 0.00428 0.00428 +P 2.915 8.78304 2.915 0.00428 0.003083 0.00428 +P 2.915 2.915 8.78304 0.00428 0.00428 0.003083 +P 0.00361 11.70841 8.77803 0.006543 -0.001476 0.001642 +P 0.00361 8.77803 11.70841 0.006543 0.001642 -0.001476 +P 11.70841 0.00361 8.77803 -0.001476 0.006543 0.001642 +P 8.77803 0.00361 11.70841 0.001642 0.006543 -0.001476 +P 11.70841 8.77803 0.00361 -0.001476 0.001642 0.006543 +P 8.77803 11.70841 0.00361 0.001642 -0.001476 0.006543 +P 17.56053 8.78312 5.85483 0.003317 -0.000339 0.001665 +P 17.56053 5.85483 8.78312 0.003317 0.001665 -0.000339 +P 8.78312 17.56053 5.85483 -0.000339 0.003317 0.001665 +P 5.85483 17.56053 8.78312 0.001665 0.003317 -0.000339 +P 8.78312 5.85483 17.56053 -0.000339 0.001665 0.003317 +P 5.85483 8.78312 17.56053 0.001665 -0.000339 0.003317 +P 14.63746 14.63746 14.63746 0.00339 0.00339 0.00339 +P 14.62868 14.62868 2.9329 -0.005599 -0.005599 0.002461 +P 14.62868 2.9329 14.62868 -0.005599 0.002461 -0.005599 +P 2.9329 14.62868 14.62868 0.002461 -0.005599 -0.005599 +P 14.63349 2.92498 2.92498 -0.006163 0.00115 0.00115 +P 2.92498 14.63349 2.92498 0.00115 -0.006163 0.00115 +P 2.92498 2.92498 14.63349 0.00115 0.00115 -0.006163 +P 2.92835 2.92835 2.92835 0.003589 0.003589 0.003589 +P 17.56052 14.63661 11.70818 0.005338 0.002388 0.000172 +P 17.56052 11.70818 14.63661 0.005338 0.000172 0.002388 +P 14.63661 17.56052 11.70818 0.002388 0.005338 0.000172 +P 14.63661 11.70818 17.56052 0.002388 0.000172 0.005338 +P 11.70818 17.56052 14.63661 0.000172 0.005338 0.002388 +P 11.70818 14.63661 17.56052 0.000172 0.002388 0.005338 +P 17.55481 14.63166 5.8552 -0.001166 -0.003867 0.005094 +P 14.63166 17.55481 5.8552 -0.003867 -0.001166 0.005094 +P 17.55481 5.8552 14.63166 -0.001166 0.005094 -0.003867 +P 14.63166 5.8552 17.55481 -0.003867 0.005094 -0.001166 +P 17.5476 11.70378 2.93761 0.000417 -0.008218 0.000412 +P 5.8552 17.55481 14.63166 0.005094 -0.001166 -0.003867 +P 5.8552 14.63166 17.55481 0.005094 -0.003867 -0.001166 +P 11.70378 17.5476 2.93761 -0.008218 0.000417 0.000412 +P 17.5476 2.93761 11.70378 0.000417 0.000412 -0.008218 +P 11.70378 2.93761 17.5476 -0.008218 0.000412 0.000417 +P 0.00233 5.85227 2.92362 -0.002652 0.006107 -4.0e-6 +P 2.93761 17.5476 11.70378 0.000412 0.000417 -0.008218 +P 0.00233 2.92362 5.85227 -0.002652 -4.0e-6 0.006107 +P 2.93761 11.70378 17.5476 0.000412 -0.008218 0.000417 +P 5.85227 0.00233 2.92362 0.006107 -0.002652 -4.0e-6 +P 2.92362 0.00233 5.85227 -4.0e-6 -0.002652 0.006107 +P 5.85227 2.92362 0.00233 0.006107 -4.0e-6 -0.002652 +P 2.92362 5.85227 0.00233 -4.0e-6 0.006107 -0.002652 +P 17.54682 17.54682 8.78865 0.001291 0.001291 0.005822 +P 17.54682 8.78865 17.54682 0.001291 0.005822 0.001291 +P 8.78865 17.54682 17.54682 0.005822 0.001291 0.001291 +P 0.00114 0.00114 14.63333 -0.000648 -0.000648 -0.006313 +P 0.00114 14.63333 0.00114 -0.000648 -0.006313 -0.000648 +P 14.63333 0.00114 0.00114 -0.006313 -0.000648 -0.000648 +P 17.56063 17.56063 2.92715 -0.002225 -0.002225 0.001497 +P 17.56063 2.92715 17.56063 -0.002225 0.001497 -0.002225 +P 2.92715 17.56063 17.56063 0.001497 -0.002225 -0.002225 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75318385 stress="-9.01823 0.08426 0.08426 0.08426 -9.01823 0.08426 0.08426 0.08426 -9.01823" pbc="T T T" +In 8.8672 8.8672 8.8672 -0.000193 -0.000193 -0.000193 +In 10.33312 7.29449 7.29449 -0.001976 0.000466 0.000466 +In 7.29449 10.33312 7.29449 0.000466 -0.001976 0.000466 +In 7.29449 7.29449 10.33312 0.000466 0.000466 -0.001976 +In 13.11251 10.18305 7.34903 -0.002496 -0.00266 -0.000436 +In 13.11251 7.34903 10.18305 -0.002496 -0.000436 -0.00266 +In 10.18305 13.11251 7.34903 -0.00266 -0.002496 -0.000436 +In 10.18305 7.34903 13.11251 -0.00266 -0.000436 -0.002496 +In 7.34903 13.11251 10.18305 -0.000436 -0.002496 -0.00266 +In 7.34903 10.18305 13.11251 -0.000436 -0.00266 -0.002496 +In 10.24335 10.24335 4.38801 -0.000394 -0.000394 0.003565 +In 10.24335 4.38801 10.24335 -0.000394 0.003565 -0.000394 +In 4.38801 10.24335 10.24335 0.003565 -0.000394 -0.000394 +In 7.32184 7.32184 4.41474 -0.000281 -0.000281 0.00262 +In 7.32184 4.41474 7.32184 -0.000281 0.00262 -0.000281 +In 4.41474 7.32184 7.32184 0.00262 -0.000281 -0.000281 +In 13.17377 13.17377 10.29424 0.000712 0.000712 0.001017 +In 13.17377 10.29424 13.17377 0.000712 0.001017 0.000712 +In 10.29424 13.17377 13.17377 0.001017 0.000712 0.000712 +In 13.21489 7.31289 4.34487 -0.000127 0.001339 0.001286 +In 13.21489 4.34487 7.31289 -0.000127 0.001286 0.001339 +In 7.31289 13.21489 4.34487 0.001339 -0.000127 0.001286 +In 4.34487 13.21489 7.31289 0.001286 -0.000127 0.001339 +In 7.31289 4.34487 13.21489 0.001339 0.001286 -0.000127 +In 4.34487 7.31289 13.21489 0.001286 0.001339 -0.000127 +In 10.23798 4.38264 4.38264 -0.000792 0.000213 0.000213 +In 4.38264 10.23798 4.38264 0.000213 -0.000792 0.000213 +In 4.38264 4.38264 10.23798 0.000213 0.000213 -0.000792 +In 16.11292 10.24553 10.24553 0.000572 0.000192 0.000192 +In 10.24553 16.11292 10.24553 0.000192 0.000572 0.000192 +In 10.24553 10.24553 16.11292 0.000192 0.000192 0.000572 +In 16.10172 7.30672 7.30672 -0.000737 0.00052 0.00052 +In 13.16158 13.16158 4.39888 0.00021 0.00021 -7.3e-5 +In 13.16158 4.39888 13.16158 0.00021 -7.3e-5 0.00021 +In 7.30672 16.10172 7.30672 0.00052 -0.000737 0.00052 +In 7.30672 7.30672 16.10172 0.00052 0.00052 -0.000737 +In 4.39888 13.16158 13.16158 -7.3e-5 0.00021 0.00021 +In 10.24303 7.31586 1.47093 0.000554 0.000464 -0.00147 +In 7.31586 10.24303 1.47093 0.000464 0.000554 -0.00147 +In 10.24303 1.47093 7.31586 0.000554 -0.00147 0.000464 +In 7.31586 1.47093 10.24303 0.000464 -0.00147 0.000554 +In 1.47093 10.24303 7.31586 -0.00147 0.000554 0.000464 +In 1.47093 7.31586 10.24303 -0.00147 0.000464 0.000554 +In 4.39443 4.39443 4.39443 -0.002102 -0.002102 -0.002102 +In 16.09188 13.16356 7.31989 -0.000429 -0.00064 0.000242 +In 13.16356 16.09188 7.31989 -0.00064 -0.000429 0.000242 +In 16.09188 7.31989 13.16356 -0.000429 0.000242 -0.00064 +In 13.16356 7.31989 16.09188 -0.00064 0.000242 -0.000429 +In 7.31989 16.09188 13.16356 0.000242 -0.000429 -0.00064 +In 7.31989 13.16356 16.09188 0.000242 -0.00064 -0.000429 +In 16.0735 10.24613 4.41569 -0.000482 -0.000178 -0.000467 +In 16.0735 4.41569 10.24613 -0.000482 -0.000467 -0.000178 +In 10.24613 16.0735 4.41569 -0.000178 -0.000482 -0.000467 +In 10.24613 4.41569 16.0735 -0.000178 -0.000467 -0.000482 +In 4.41569 16.0735 10.24613 -0.000467 -0.000482 -0.000178 +In 4.41569 10.24613 16.0735 -0.000467 -0.000178 -0.000482 +In 13.17267 10.2466 1.46242 0.000678 0.000706 -0.000687 +In 10.2466 13.17267 1.46242 0.000706 0.000678 -0.000687 +In 13.17267 1.46242 10.2466 0.000678 -0.000687 0.000706 +In 10.2466 1.46242 13.17267 0.000706 -0.000687 0.000678 +In 1.46242 13.17267 10.2466 -0.000687 0.000678 0.000706 +In 1.46242 10.2466 13.17267 -0.000687 0.000706 0.000678 +In 7.31667 4.38934 1.46555 -0.000183 -0.001137 -0.002541 +In 7.31667 1.46555 4.38934 -0.000183 -0.002541 -0.001137 +In 4.38934 7.31667 1.46555 -0.001137 -0.000183 -0.002541 +In 4.38934 1.46555 7.31667 -0.001137 -0.002541 -0.000183 +In 1.46555 7.31667 4.38934 -0.002541 -0.000183 -0.001137 +In 1.46555 4.38934 7.31667 -0.002541 -0.001137 -0.000183 +In 16.11468 13.18489 13.18489 0.002625 0.004142 0.004142 +In 13.18489 16.11468 13.18489 0.004142 0.002625 0.004142 +In 13.18489 13.18489 16.11468 0.004142 0.004142 0.002625 +In 16.10384 4.38526 4.38526 0.000455 -0.001091 -0.001091 +In 4.38526 16.10384 4.38526 -0.001091 0.000455 -0.001091 +In 4.38526 4.38526 16.10384 -0.001091 -0.001091 0.000455 +In 13.16945 4.38873 1.45813 0.002013 -0.001144 -0.000989 +In 13.16945 1.45813 4.38873 0.002013 -0.000989 -0.001144 +In 4.38873 13.16945 1.45813 -0.001144 0.002013 -0.000989 +In 1.45813 13.16945 4.38873 -0.000989 0.002013 -0.001144 +In 4.38873 1.45813 13.16945 -0.001144 -0.000989 0.002013 +In 1.45813 4.38873 13.16945 -0.000989 -0.001144 0.002013 +In 16.08224 16.08224 10.24717 0.000497 0.000497 0.0031 +In 16.08224 10.24717 16.08224 0.000497 0.0031 0.000497 +In 10.24717 16.08224 16.08224 0.0031 0.000497 0.000497 +In 16.10965 7.31546 1.44869 -0.001546 -0.000908 -1.8e-5 +In 16.10965 1.44869 7.31546 -0.001546 -1.8e-5 -0.000908 +In 7.31546 16.10965 1.44869 -0.000908 -0.001546 -1.8e-5 +In 1.44869 16.10965 7.31546 -1.8e-5 -0.001546 -0.000908 +In 7.31546 1.44869 16.10965 -0.000908 -1.8e-5 -0.001546 +In 1.44869 7.31546 16.10965 -1.8e-5 -0.000908 -0.001546 +In 10.24661 1.45271 1.45271 0.001465 -0.000228 -0.000228 +In 1.45271 10.24661 1.45271 -0.000228 0.001465 -0.000228 +In 1.45271 1.45271 10.24661 -0.000228 -0.000228 0.001465 +In 16.09486 16.09486 4.39003 -0.000679 -0.000679 -0.001071 +In 16.09486 4.39003 16.09486 -0.000679 -0.001071 -0.000679 +In 16.09801 13.16993 1.46877 -0.001084 0.000839 0.000766 +In 4.39003 16.09486 16.09486 -0.001071 -0.000679 -0.000679 +In 13.16993 16.09801 1.46877 0.000839 -0.001084 0.000766 +In 16.09801 1.46877 13.16993 -0.001084 0.000766 0.000839 +In 13.16993 1.46877 16.09801 0.000839 0.000766 -0.001084 +In 1.46877 16.09801 13.16993 0.000766 -0.001084 0.000839 +In 1.46877 13.16993 16.09801 0.000766 0.000839 -0.001084 +In 4.38835 1.4647 1.4647 -0.001803 0.000494 0.000494 +In 1.4647 4.38835 1.4647 0.000494 -0.001803 0.000494 +In 1.4647 1.4647 4.38835 0.000494 0.000494 -0.001803 +In 16.10272 16.10272 16.10272 -0.000158 -0.000158 -0.000158 +In 16.09792 1.4638 1.4638 0.000541 0.000784 0.000784 +In 1.4638 16.09792 1.4638 0.000784 0.000541 0.000784 +In 1.4638 1.4638 16.09792 0.000784 0.000784 0.000541 +P 10.31601 10.31601 10.31601 -0.001826 -0.001826 -0.001826 +P 11.60895 11.60895 8.97842 0.000976 0.000976 0.003348 +P 11.60895 8.97842 11.60895 0.000976 0.003348 0.000976 +P 8.97842 11.60895 11.60895 0.003348 0.000976 0.000976 +P 11.74835 8.75748 5.78476 -0.004564 -0.000697 0.001938 +P 11.74835 5.78476 8.75748 -0.004564 0.001938 -0.000697 +P 8.75748 11.74835 5.78476 -0.000697 -0.004564 0.001938 +P 8.75748 5.78476 11.74835 -0.000697 0.001938 -0.004564 +P 5.78476 11.74835 8.75748 0.001938 -0.004564 -0.000697 +P 5.78476 8.75748 11.74835 0.001938 -0.000697 -0.004564 +P 8.80574 5.84956 5.84956 -0.002005 0.000733 0.000733 +P 5.84956 8.80574 5.84956 0.000733 -0.002005 0.000733 +P 5.84956 5.84956 8.80574 0.000733 0.000733 -0.002005 +P 14.64548 8.78311 8.78311 -0.002157 0.00101 0.00101 +P 8.78311 14.64548 8.78311 0.00101 -0.002157 0.00101 +P 8.78311 8.78311 14.64548 0.00101 0.00101 -0.002157 +P 8.77811 8.77811 2.9293 -0.000345 -0.000345 0.002345 +P 8.77811 2.9293 8.77811 -0.000345 0.002345 -0.000345 +P 2.9293 8.77811 8.77811 0.002345 -0.000345 -0.000345 +P 14.66278 11.71668 11.71668 0.005359 0.001984 0.001984 +P 11.71668 14.66278 11.71668 0.001984 0.005359 0.001984 +P 11.71668 11.71668 14.66278 0.001984 0.001984 0.005359 +P 14.58305 11.6965 5.90522 -0.000992 -0.000749 0.001671 +P 11.6965 14.58305 5.90522 -0.000749 -0.000992 0.001671 +P 14.58305 5.90522 11.6965 -0.000992 0.001671 -0.000749 +P 11.6965 5.90522 14.58305 -0.000749 0.001671 -0.000992 +P 5.90522 14.58305 11.6965 0.001671 -0.000992 -0.000749 +P 5.90522 11.6965 14.58305 0.001671 -0.000749 -0.000992 +P 14.64015 5.84512 5.84512 -0.000233 -0.000314 -0.000314 +P 11.70746 11.70746 2.92167 -0.00171 -0.00171 0.000652 +P 11.70746 2.92167 11.70746 -0.00171 0.000652 -0.00171 +P 5.84512 14.64015 5.84512 -0.000314 -0.000233 -0.000314 +P 5.84512 5.84512 14.64015 -0.000314 -0.000314 -0.000233 +P 2.92167 11.70746 11.70746 0.000652 -0.00171 -0.00171 +P 11.71111 5.84803 2.92313 0.000751 0.000234 0.000619 +P 11.71111 2.92313 5.84803 0.000751 0.000619 0.000234 +P 5.84803 11.71111 2.92313 0.000234 0.000751 0.000619 +P 2.92313 11.71111 5.84803 0.000619 0.000751 0.000234 +P 5.84803 2.92313 11.71111 0.000234 0.000619 0.000751 +P 2.92313 5.84803 11.71111 0.000619 0.000234 0.000751 +P 5.86024 5.86024 2.93153 0.000189 0.000189 -0.000791 +P 5.86024 2.93153 5.86024 0.000189 -0.000791 0.000189 +P 2.93153 5.86024 5.86024 -0.000791 0.000189 0.000189 +P 14.61141 14.61141 8.78375 0.001823 0.001823 0.000242 +P 14.61141 8.78375 14.61141 0.001823 0.000242 0.001823 +P 8.78375 14.61141 14.61141 0.000242 0.001823 0.001823 +P 14.66215 8.789 2.89968 0.000804 -0.001189 0.000165 +P 14.66215 2.89968 8.789 0.000804 0.000165 -0.001189 +P 8.789 14.66215 2.89968 -0.001189 0.000804 0.000165 +P 8.789 2.89968 14.66215 -0.001189 0.000165 0.000804 +P 2.89968 14.66215 8.789 0.000165 0.000804 -0.001189 +P 2.89968 8.789 14.66215 0.000165 -0.001189 0.000804 +P 8.78335 2.91328 2.91328 0.001057 -0.000787 -0.000787 +P 2.91328 8.78335 2.91328 -0.000787 0.001057 -0.000787 +P 2.91328 2.91328 8.78335 -0.000787 -0.000787 0.001057 +P 0.00415 11.70835 8.77837 -0.000775 -0.000284 0.000294 +P 0.00415 8.77837 11.70835 -0.000775 0.000294 -0.000284 +P 11.70835 0.00415 8.77837 -0.000284 -0.000775 0.000294 +P 8.77837 0.00415 11.70835 0.000294 -0.000775 -0.000284 +P 11.70835 8.77837 0.00415 -0.000284 0.000294 -0.000775 +P 8.77837 11.70835 0.00415 0.000294 -0.000284 -0.000775 +P 17.56023 8.78328 5.85522 -0.001128 -0.000238 -0.000173 +P 17.56023 5.85522 8.78328 -0.001128 -0.000173 -0.000238 +P 8.78328 17.56023 5.85522 -0.000238 -0.001128 -0.000173 +P 5.85522 17.56023 8.78328 -0.000173 -0.001128 -0.000238 +P 8.78328 5.85522 17.56023 -0.000238 -0.000173 -0.001128 +P 5.85522 8.78328 17.56023 -0.000173 -0.000238 -0.001128 +P 14.63925 14.63925 14.63925 0.001401 0.001401 0.001401 +P 14.62715 14.62715 2.9347 0.000223 0.000223 0.000253 +P 14.62715 2.9347 14.62715 0.000223 0.000253 0.000223 +P 2.9347 14.62715 14.62715 0.000253 0.000223 0.000223 +P 14.63221 2.92483 2.92483 0.000435 -0.000498 -0.000498 +P 2.92483 14.63221 2.92483 -0.000498 0.000435 -0.000498 +P 2.92483 2.92483 14.63221 -0.000498 -0.000498 0.000435 +P 2.9291 2.9291 2.9291 -0.001532 -0.001532 -0.001532 +P 0.00093 14.63753 11.70826 0.000185 0.002057 0.001575 +P 0.00093 11.70826 14.63753 0.000185 0.001575 0.002057 +P 14.63753 0.00093 11.70826 0.002057 0.000185 0.001575 +P 14.63753 11.70826 0.00093 0.002057 0.001575 0.000185 +P 11.70826 0.00093 14.63753 0.001575 0.000185 0.002057 +P 11.70826 14.63753 0.00093 0.001575 0.002057 0.000185 +P 17.55321 14.63018 5.85621 -0.000703 -7.0e-6 -0.000512 +P 14.63018 17.55321 5.85621 -7.0e-6 -0.000703 -0.000512 +P 17.55321 5.85621 14.63018 -0.000703 -0.000512 -7.0e-6 +P 14.63018 5.85621 17.55321 -7.0e-6 -0.000512 -0.000703 +P 17.54765 11.70309 2.93832 -0.000177 5.0e-6 -1.7e-5 +P 5.85621 17.55321 14.63018 -0.000512 -0.000703 -7.0e-6 +P 5.85621 14.63018 17.55321 -0.000512 -7.0e-6 -0.000703 +P 11.70309 17.54765 2.93832 5.0e-6 -0.000177 -1.7e-5 +P 17.54765 2.93832 11.70309 -0.000177 -1.7e-5 5.0e-6 +P 11.70309 2.93832 17.54765 5.0e-6 -1.7e-5 -0.000177 +P 0.00117 5.85327 2.92321 -0.000269 -0.001774 -0.002195 +P 2.93832 17.54765 11.70309 -1.7e-5 -0.000177 5.0e-6 +P 0.00117 2.92321 5.85327 -0.000269 -0.002195 -0.001774 +P 2.93832 11.70309 17.54765 -1.7e-5 5.0e-6 -0.000177 +P 5.85327 0.00117 2.92321 -0.001774 -0.000269 -0.002195 +P 2.92321 0.00117 5.85327 -0.002195 -0.000269 -0.001774 +P 5.85327 2.92321 0.00117 -0.001774 -0.002195 -0.000269 +P 2.92321 5.85327 0.00117 -0.002195 -0.001774 -0.000269 +P 17.54699 17.54699 8.78885 4.9e-5 4.9e-5 0.000474 +P 17.54699 8.78885 17.54699 4.9e-5 0.000474 4.9e-5 +P 8.78885 17.54699 17.54699 0.000474 4.9e-5 4.9e-5 +P 0.0014 0.0014 14.63202 0.000787 0.000787 -0.000134 +P 0.0014 14.63202 0.0014 0.000787 -0.000134 0.000787 +P 14.63202 0.0014 0.0014 -0.000134 0.000787 0.000787 +P 17.55966 17.55966 2.92754 -1.4e-5 -1.4e-5 0.0005 +P 17.55966 2.92754 17.55966 -1.4e-5 0.0005 -1.4e-5 +P 2.92754 17.55966 17.55966 0.0005 -1.4e-5 -1.4e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74478215 stress="-9.00935 0.04202 0.04202 0.04202 -9.00935 0.04202 0.04202 0.04202 -9.00935" pbc="T T T" +In 8.85742 8.85742 8.85742 0.093868 0.093868 0.093868 +In 10.32592 7.30646 7.30646 0.077105 -0.104644 -0.104644 +In 7.30646 10.32592 7.30646 -0.104644 0.077105 -0.104644 +In 7.30646 7.30646 10.32592 -0.104644 -0.104644 0.077105 +In 13.11451 10.18051 7.34514 -0.009315 0.014582 0.015391 +In 13.11451 7.34514 10.18051 -0.009315 0.015391 0.014582 +In 10.18051 13.11451 7.34514 0.014582 -0.009315 0.015391 +In 10.18051 7.34514 13.11451 0.014582 0.015391 -0.009315 +In 7.34514 13.11451 10.18051 0.015391 -0.009315 0.014582 +In 7.34514 10.18051 13.11451 0.015391 0.014582 -0.009315 +In 10.24383 10.24383 4.39154 -0.004542 -0.004542 -0.006162 +In 10.24383 4.39154 10.24383 -0.004542 -0.006162 -0.004542 +In 4.39154 10.24383 10.24383 -0.006162 -0.004542 -0.004542 +In 7.3219 7.3219 4.41962 0.00419 0.00419 -0.007508 +In 7.3219 4.41962 7.3219 0.00419 -0.007508 0.00419 +In 4.41962 7.3219 7.3219 -0.007508 0.00419 0.00419 +In 13.17034 13.17034 10.29307 -0.007143 -0.007143 -0.010943 +In 13.17034 10.29307 13.17034 -0.007143 -0.010943 -0.007143 +In 10.29307 13.17034 13.17034 -0.010943 -0.007143 -0.007143 +In 13.21095 7.31437 4.34864 0.002752 -0.002782 -0.004792 +In 13.21095 4.34864 7.31437 0.002752 -0.004792 -0.002782 +In 7.31437 13.21095 4.34864 -0.002782 0.002752 -0.004792 +In 4.34864 13.21095 7.31437 -0.004792 0.002752 -0.002782 +In 7.31437 4.34864 13.21095 -0.002782 -0.004792 0.002752 +In 4.34864 7.31437 13.21095 -0.004792 -0.002782 0.002752 +In 10.23542 4.38698 4.38698 0.004412 -0.004636 -0.004636 +In 4.38698 10.23542 4.38698 -0.004636 0.004412 -0.004636 +In 4.38698 4.38698 10.23542 -0.004636 -0.004636 0.004412 +In 16.11327 10.24452 10.24452 -0.000352 0.001377 0.001377 +In 10.24452 16.11327 10.24452 0.001377 -0.000352 0.001377 +In 10.24452 10.24452 16.11327 0.001377 0.001377 -0.000352 +In 16.10247 7.30615 7.30615 -0.000396 0.001436 0.001436 +In 13.16281 13.16281 4.39711 -0.00071 -0.00071 0.003563 +In 13.16281 4.39711 13.16281 -0.00071 0.003563 -0.00071 +In 7.30615 16.10247 7.30615 0.001436 -0.000396 0.001436 +In 7.30615 7.30615 16.10247 0.001436 0.001436 -0.000396 +In 4.39711 13.16281 13.16281 0.003563 -0.00071 -0.00071 +In 10.24235 7.31655 1.47186 0.000979 -0.001087 -0.000858 +In 7.31655 10.24235 1.47186 -0.001087 0.000979 -0.000858 +In 10.24235 1.47186 7.31655 0.000979 -0.000858 -0.001087 +In 7.31655 1.47186 10.24235 -0.001087 -0.000858 0.000979 +In 1.47186 10.24235 7.31655 -0.000858 0.000979 -0.001087 +In 1.47186 7.31655 10.24235 -0.000858 -0.001087 0.000979 +In 4.39348 4.39348 4.39348 0.002609 0.002609 0.002609 +In 16.09332 13.16488 7.31916 -0.00284 -0.001625 0.001913 +In 13.16488 16.09332 7.31916 -0.001625 -0.00284 0.001913 +In 16.09332 7.31916 13.16488 -0.00284 0.001913 -0.001625 +In 13.16488 7.31916 16.09332 -0.001625 0.001913 -0.00284 +In 7.31916 16.09332 13.16488 0.001913 -0.00284 -0.001625 +In 7.31916 13.16488 16.09332 0.001913 -0.001625 -0.00284 +In 16.07358 10.24612 4.4154 0.000161 0.001881 -0.000641 +In 16.07358 4.4154 10.24612 0.000161 -0.000641 0.001881 +In 10.24612 16.07358 4.4154 0.001881 0.000161 -0.000641 +In 10.24612 4.4154 16.07358 0.001881 -0.000641 0.000161 +In 4.4154 16.07358 10.24612 -0.000641 0.000161 0.001881 +In 4.4154 10.24612 16.07358 -0.000641 0.001881 0.000161 +In 13.17231 10.24692 1.46229 0.001523 -0.003072 0.000512 +In 10.24692 13.17231 1.46229 -0.003072 0.001523 0.000512 +In 13.17231 1.46229 10.24692 0.001523 0.000512 -0.003072 +In 10.24692 1.46229 13.17231 -0.003072 0.000512 0.001523 +In 1.46229 13.17231 10.24692 0.000512 0.001523 -0.003072 +In 1.46229 10.24692 13.17231 0.000512 -0.003072 0.001523 +In 7.31589 4.38992 1.46649 0.00465 -0.000825 -0.001186 +In 7.31589 1.46649 4.38992 0.00465 -0.001186 -0.000825 +In 4.38992 7.31589 1.46649 -0.000825 0.00465 -0.001186 +In 4.38992 1.46649 7.31589 -0.000825 -0.001186 0.00465 +In 1.46649 7.31589 4.38992 -0.001186 0.00465 -0.000825 +In 1.46649 4.38992 7.31589 -0.001186 -0.000825 0.00465 +In 16.1126 13.18337 13.18337 0.0034 0.002776 0.002776 +In 13.18337 16.1126 13.18337 0.002776 0.0034 0.002776 +In 13.18337 13.18337 16.1126 0.002776 0.002776 0.0034 +In 16.10383 4.38602 4.38602 -0.002332 -0.001996 -0.001996 +In 4.38602 16.10383 4.38602 -0.001996 -0.002332 -0.001996 +In 4.38602 4.38602 16.10383 -0.001996 -0.001996 -0.002332 +In 13.16899 4.38852 1.45926 0.001036 -0.000319 -0.002036 +In 13.16899 1.45926 4.38852 0.001036 -0.002036 -0.000319 +In 4.38852 13.16899 1.45926 -0.000319 0.001036 -0.002036 +In 1.45926 13.16899 4.38852 -0.002036 0.001036 -0.000319 +In 4.38852 1.45926 13.16899 -0.000319 -0.002036 0.001036 +In 1.45926 4.38852 13.16899 -0.002036 -0.000319 0.001036 +In 16.08093 16.08093 10.24656 0.001173 0.001173 -0.001052 +In 16.08093 10.24656 16.08093 0.001173 -0.001052 0.001173 +In 10.24656 16.08093 16.08093 -0.001052 0.001173 0.001173 +In 16.11022 7.31556 1.4505 -0.004444 0.000931 -0.001642 +In 16.11022 1.4505 7.31556 -0.004444 -0.001642 0.000931 +In 7.31556 16.11022 1.4505 0.000931 -0.004444 -0.001642 +In 1.4505 16.11022 7.31556 -0.001642 -0.004444 0.000931 +In 7.31556 1.4505 16.11022 0.000931 -0.001642 -0.004444 +In 1.4505 7.31556 16.11022 -0.001642 0.000931 -0.004444 +In 10.24596 1.45367 1.45367 0.002694 -0.000149 -0.000149 +In 1.45367 10.24596 1.45367 -0.000149 0.002694 -0.000149 +In 1.45367 1.45367 10.24596 -0.000149 -0.000149 0.002694 +In 16.0959 16.0959 4.3892 -0.002592 -0.002592 0.001344 +In 16.0959 4.3892 16.0959 -0.002592 0.001344 -0.002592 +In 16.0979 13.16972 1.46708 0.000669 0.000752 0.003254 +In 4.3892 16.0959 16.0959 0.001344 -0.002592 -0.002592 +In 13.16972 16.0979 1.46708 0.000752 0.000669 0.003254 +In 16.0979 1.46708 13.16972 0.000669 0.003254 0.000752 +In 13.16972 1.46708 16.0979 0.000752 0.003254 0.000669 +In 1.46708 16.0979 13.16972 0.003254 0.000669 0.000752 +In 1.46708 13.16972 16.0979 0.003254 0.000752 0.000669 +In 4.38781 1.46505 1.46505 0.001205 -0.001671 -0.001671 +In 1.46505 4.38781 1.46505 -0.001671 0.001205 -0.001671 +In 1.46505 1.46505 4.38781 -0.001671 -0.001671 0.001205 +In 16.10107 16.10107 16.10107 0.00275 0.00275 0.00275 +In 16.09846 1.46402 1.46402 -0.002595 -0.00093 -0.00093 +In 1.46402 16.09846 1.46402 -0.00093 -0.002595 -0.00093 +In 1.46402 1.46402 16.09846 -0.00093 -0.00093 -0.002595 +P 10.30385 10.30385 10.30385 0.068724 0.068724 0.068724 +P 11.60421 11.60421 8.97339 -0.006029 -0.006029 0.014117 +P 11.60421 8.97339 11.60421 -0.006029 0.014117 -0.006029 +P 8.97339 11.60421 11.60421 0.014117 -0.006029 -0.006029 +P 11.7417 8.75431 5.79126 0.028408 0.018669 -0.031328 +P 11.7417 5.79126 8.75431 0.028408 -0.031328 0.018669 +P 8.75431 11.7417 5.79126 0.018669 0.028408 -0.031328 +P 8.75431 5.79126 11.7417 0.018669 -0.031328 0.028408 +P 5.79126 11.7417 8.75431 -0.031328 0.028408 0.018669 +P 5.79126 8.75431 11.7417 -0.031328 0.018669 0.028408 +P 8.80963 5.85737 5.85737 -0.017461 -0.024045 -0.024045 +P 5.85737 8.80963 5.85737 -0.024045 -0.017461 -0.024045 +P 5.85737 5.85737 8.80963 -0.024045 -0.024045 -0.017461 +P 14.6463 8.78239 8.78239 -0.003187 -0.002144 -0.002144 +P 8.78239 14.6463 8.78239 -0.002144 -0.003187 -0.002144 +P 8.78239 8.78239 14.6463 -0.002144 -0.002144 -0.003187 +P 8.77818 8.77818 2.93198 -0.000621 -0.000621 0.000694 +P 8.77818 2.93198 8.77818 -0.000621 0.000694 -0.000621 +P 2.93198 8.77818 8.77818 0.000694 -0.000621 -0.000621 +P 14.66129 11.71473 11.71473 0.005484 0.003972 0.003972 +P 11.71473 14.66129 11.71473 0.003972 0.005484 0.003972 +P 11.71473 11.71473 14.66129 0.003972 0.003972 0.005484 +P 14.58402 11.69798 5.90465 -0.002057 -0.007457 -0.003089 +P 11.69798 14.58402 5.90465 -0.007457 -0.002057 -0.003089 +P 14.58402 5.90465 11.69798 -0.002057 -0.003089 -0.007457 +P 11.69798 5.90465 14.58402 -0.007457 -0.003089 -0.002057 +P 5.90465 14.58402 11.69798 -0.003089 -0.002057 -0.007457 +P 5.90465 11.69798 14.58402 -0.003089 -0.007457 -0.002057 +P 14.6392 5.84547 5.84547 -0.000467 0.000388 0.000388 +P 11.70705 11.70705 2.92275 -0.000779 -0.000779 0.002521 +P 11.70705 2.92275 11.70705 -0.000779 0.002521 -0.000779 +P 5.84547 14.6392 5.84547 0.000388 -0.000467 0.000388 +P 5.84547 5.84547 14.6392 0.000388 0.000388 -0.000467 +P 2.92275 11.70705 11.70705 0.002521 -0.000779 -0.000779 +P 11.71044 5.8483 2.9242 -0.000455 -0.000263 5.9e-5 +P 11.71044 2.9242 5.8483 -0.000455 5.9e-5 -0.000263 +P 5.8483 11.71044 2.9242 -0.000263 -0.000455 5.9e-5 +P 2.9242 11.71044 5.8483 5.9e-5 -0.000455 -0.000263 +P 5.8483 2.9242 11.71044 -0.000263 5.9e-5 -0.000455 +P 2.9242 5.8483 11.71044 5.9e-5 -0.000263 -0.000455 +P 5.86097 5.86097 2.93378 0.000825 0.000825 0.001335 +P 5.86097 2.93378 5.86097 0.000825 0.001335 0.000825 +P 2.93378 5.86097 5.86097 0.001335 0.000825 0.000825 +P 14.60963 14.60963 8.78315 0.002332 0.002332 0.003239 +P 14.60963 8.78315 14.60963 0.002332 0.003239 0.002332 +P 8.78315 14.60963 14.60963 0.003239 0.002332 0.002332 +P 14.66024 8.78842 2.90127 -0.000399 -0.000211 0.001952 +P 14.66024 2.90127 8.78842 -0.000399 0.001952 -0.000211 +P 8.78842 14.66024 2.90127 -0.000211 -0.000399 0.001952 +P 8.78842 2.90127 14.66024 -0.000211 0.001952 -0.000399 +P 2.90127 14.66024 8.78842 0.001952 -0.000399 -0.000211 +P 2.90127 8.78842 14.66024 0.001952 -0.000211 -0.000399 +P 8.78318 2.9152 2.9152 0.002722 0.001096 0.001096 +P 2.9152 8.78318 2.9152 0.001096 0.002722 0.001096 +P 2.9152 2.9152 8.78318 0.001096 0.001096 0.002722 +P 0.00393 11.70834 8.77811 0.003393 -0.00113 -0.000332 +P 0.00393 8.77811 11.70834 0.003393 -0.000332 -0.00113 +P 11.70834 0.00393 8.77811 -0.00113 0.003393 -0.000332 +P 8.77811 0.00393 11.70834 -0.000332 0.003393 -0.00113 +P 11.70834 8.77811 0.00393 -0.00113 -0.000332 0.003393 +P 8.77811 11.70834 0.00393 -0.000332 -0.00113 0.003393 +P 17.56069 8.7831 5.85491 0.000571 0.000714 0.000546 +P 17.56069 5.85491 8.7831 0.000571 0.000546 0.000714 +P 8.7831 17.56069 5.85491 0.000714 0.000571 0.000546 +P 5.85491 17.56069 8.7831 0.000546 0.000571 0.000714 +P 8.7831 5.85491 17.56069 0.000714 0.000546 0.000571 +P 5.85491 8.7831 17.56069 0.000546 0.000714 0.000571 +P 14.63762 14.63762 14.63762 0.003658 0.003658 0.003658 +P 14.62841 14.62841 2.93302 -0.002857 -0.002857 0.003038 +P 14.62841 2.93302 14.62841 -0.002857 0.003038 -0.002857 +P 2.93302 14.62841 14.62841 0.003038 -0.002857 -0.002857 +P 14.63319 2.92504 2.92504 -0.003403 -0.000162 -0.000162 +P 2.92504 14.63319 2.92504 -0.000162 -0.003403 -0.000162 +P 2.92504 2.92504 14.63319 -0.000162 -0.000162 -0.003403 +P 2.92853 2.92853 2.92853 0.002395 0.002395 0.002395 +P 17.56078 14.63672 11.70819 0.004525 0.001929 0.000718 +P 17.56078 11.70819 14.63672 0.004525 0.000718 0.001929 +P 14.63672 17.56078 11.70819 0.001929 0.004525 0.000718 +P 14.63672 11.70819 17.56078 0.001929 0.000718 0.004525 +P 11.70819 17.56078 14.63672 0.000718 0.004525 0.001929 +P 11.70819 14.63672 17.56078 0.000718 0.001929 0.004525 +P 17.55475 14.63148 5.85545 -0.002491 -0.003434 0.000448 +P 14.63148 17.55475 5.85545 -0.003434 -0.002491 0.000448 +P 17.55475 5.85545 14.63148 -0.002491 0.000448 -0.003434 +P 14.63148 5.85545 17.55475 -0.003434 0.000448 -0.002491 +P 17.54762 11.70338 2.93763 0.000574 -0.001336 0.001708 +P 5.85545 17.55475 14.63148 0.000448 -0.002491 -0.003434 +P 5.85545 14.63148 17.55475 0.000448 -0.003434 -0.002491 +P 11.70338 17.54762 2.93763 -0.001336 0.000574 0.001708 +P 17.54762 2.93763 11.70338 0.000574 0.001708 -0.001336 +P 11.70338 2.93763 17.54762 -0.001336 0.001708 0.000574 +P 0.00221 5.85256 2.92362 -0.001796 0.001993 0.001001 +P 2.93763 17.54762 11.70338 0.001708 0.000574 -0.001336 +P 0.00221 2.92362 5.85256 -0.001796 0.001001 0.001993 +P 2.93763 11.70338 17.54762 0.001708 -0.001336 0.000574 +P 5.85256 0.00221 2.92362 0.001993 -0.001796 0.001001 +P 2.92362 0.00221 5.85256 0.001001 -0.001796 0.001993 +P 5.85256 2.92362 0.00221 0.001993 0.001001 -0.001796 +P 2.92362 5.85256 0.00221 0.001001 0.001993 -0.001796 +P 17.54688 17.54688 8.78893 0.00133 0.00133 0.000655 +P 17.54688 8.78893 17.54688 0.00133 0.000655 0.00133 +P 8.78893 17.54688 17.54688 0.000655 0.00133 0.00133 +P 0.00111 0.00111 14.63302 0.000321 0.000321 -0.002605 +P 0.00111 14.63302 0.00111 0.000321 -0.002605 0.000321 +P 14.63302 0.00111 0.00111 -0.002605 0.000321 0.000321 +P 17.56052 17.56052 2.92722 -0.002189 -0.002189 0.000268 +P 17.56052 2.92722 17.56052 -0.002189 0.000268 -0.002189 +P 2.92722 17.56052 17.56052 0.000268 -0.002189 -0.002189 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74780034 stress="-9.01319 0.08586 0.08586 0.08586 -9.01319 0.08586 0.08586 0.08586 -9.01319" pbc="T T T" +In 8.86484 8.86484 8.86484 -0.015709 -0.015709 -0.015709 +In 10.33236 7.29932 7.29932 -0.012408 -0.011339 -0.011339 +In 7.29932 10.33236 7.29932 -0.011339 -0.012408 -0.011339 +In 7.29932 7.29932 10.33236 -0.011339 -0.011339 -0.012408 +In 13.11431 10.18107 7.34521 -0.009218 0.009547 0.020915 +In 13.11431 7.34521 10.18107 -0.009218 0.020915 0.009547 +In 10.18107 13.11431 7.34521 0.009547 -0.009218 0.020915 +In 10.18107 7.34521 13.11431 0.009547 0.020915 -0.009218 +In 7.34521 13.11431 10.18107 0.020915 -0.009218 0.009547 +In 7.34521 10.18107 13.11431 0.020915 0.009547 -0.009218 +In 10.24384 10.24384 4.39148 -0.00673 -0.00673 -0.008107 +In 10.24384 4.39148 10.24384 -0.00673 -0.008107 -0.00673 +In 4.39148 10.24384 10.24384 -0.008107 -0.00673 -0.00673 +In 7.32184 7.32184 4.41949 0.007312 0.007312 -0.008553 +In 7.32184 4.41949 7.32184 0.007312 -0.008553 0.007312 +In 4.41949 7.32184 7.32184 -0.008553 0.007312 0.007312 +In 13.17031 13.17031 10.29287 -0.00977 -0.00977 -0.011626 +In 13.17031 10.29287 13.17031 -0.00977 -0.011626 -0.00977 +In 10.29287 13.17031 13.17031 -0.011626 -0.00977 -0.00977 +In 13.21104 7.31397 4.34852 0.002208 0.004082 -0.004562 +In 13.21104 4.34852 7.31397 0.002208 -0.004562 0.004082 +In 7.31397 13.21104 4.34852 0.004082 0.002208 -0.004562 +In 4.34852 13.21104 7.31397 -0.004562 0.002208 0.004082 +In 7.31397 4.34852 13.21104 0.004082 -0.004562 0.002208 +In 4.34852 7.31397 13.21104 -0.004562 0.004082 0.002208 +In 10.23566 4.38691 4.38691 0.001541 -0.005556 -0.005556 +In 4.38691 10.23566 4.38691 -0.005556 0.001541 -0.005556 +In 4.38691 4.38691 10.23566 -0.005556 -0.005556 0.001541 +In 16.11327 10.24456 10.24456 -0.00064 0.001094 0.001094 +In 10.24456 16.11327 10.24456 0.001094 -0.00064 0.001094 +In 10.24456 10.24456 16.11327 0.001094 0.001094 -0.00064 +In 16.10243 7.3062 7.3062 0.000385 0.001091 0.001091 +In 13.16283 13.16283 4.39719 -0.001526 -0.001526 0.0037 +In 13.16283 4.39719 13.16283 -0.001526 0.0037 -0.001526 +In 7.3062 16.10243 7.3062 0.001091 0.000385 0.001091 +In 7.3062 7.3062 16.10243 0.001091 0.001091 0.000385 +In 4.39719 13.16283 13.16283 0.0037 -0.001526 -0.001526 +In 10.24239 7.3165 1.47183 0.00058 -0.000468 -0.000741 +In 7.3165 10.24239 1.47183 -0.000468 0.00058 -0.000741 +In 10.24239 1.47183 7.3165 0.00058 -0.000741 -0.000468 +In 7.3165 1.47183 10.24239 -0.000468 -0.000741 0.00058 +In 1.47183 10.24239 7.3165 -0.000741 0.00058 -0.000468 +In 1.47183 7.3165 10.24239 -0.000741 -0.000468 0.00058 +In 4.39356 4.39356 4.39356 0.001999 0.001999 0.001999 +In 16.09331 13.16488 7.31909 -0.00391 -0.002412 0.004187 +In 13.16488 16.09331 7.31909 -0.002412 -0.00391 0.004187 +In 16.09331 7.31909 13.16488 -0.00391 0.004187 -0.002412 +In 13.16488 7.31909 16.09331 -0.002412 0.004187 -0.00391 +In 7.31909 16.09331 13.16488 0.004187 -0.00391 -0.002412 +In 7.31909 13.16488 16.09331 0.004187 -0.002412 -0.00391 +In 16.07354 10.24637 4.41547 0.001141 -0.002442 -0.002337 +In 16.07354 4.41547 10.24637 0.001141 -0.002337 -0.002442 +In 10.24637 16.07354 4.41547 -0.002442 0.001141 -0.002337 +In 10.24637 4.41547 16.07354 -0.002442 -0.002337 0.001141 +In 4.41547 16.07354 10.24637 -0.002337 0.001141 -0.002442 +In 4.41547 10.24637 16.07354 -0.002337 -0.002442 0.001141 +In 13.1723 10.24685 1.46229 0.002475 -0.003054 0.000569 +In 10.24685 13.1723 1.46229 -0.003054 0.002475 0.000569 +In 13.1723 1.46229 10.24685 0.002475 0.000569 -0.003054 +In 10.24685 1.46229 13.1723 -0.003054 0.000569 0.002475 +In 1.46229 13.1723 10.24685 0.000569 0.002475 -0.003054 +In 1.46229 10.24685 13.1723 0.000569 -0.003054 0.002475 +In 7.31593 4.38996 1.46646 0.005903 -0.002012 -0.001081 +In 7.31593 1.46646 4.38996 0.005903 -0.001081 -0.002012 +In 4.38996 7.31593 1.46646 -0.002012 0.005903 -0.001081 +In 4.38996 1.46646 7.31593 -0.002012 -0.001081 0.005903 +In 1.46646 7.31593 4.38996 -0.001081 0.005903 -0.002012 +In 1.46646 4.38996 7.31593 -0.001081 -0.002012 0.005903 +In 16.11265 13.18344 13.18344 0.003967 0.002725 0.002725 +In 13.18344 16.11265 13.18344 0.002725 0.003967 0.002725 +In 13.18344 13.18344 16.11265 0.002725 0.002725 0.003967 +In 16.10373 4.38595 4.38595 -0.001214 -0.001624 -0.001624 +In 4.38595 16.10373 4.38595 -0.001624 -0.001214 -0.001624 +In 4.38595 4.38595 16.10373 -0.001624 -0.001624 -0.001214 +In 13.16909 4.38853 1.45925 -0.000482 -0.000646 -0.002711 +In 13.16909 1.45925 4.38853 -0.000482 -0.002711 -0.000646 +In 4.38853 13.16909 1.45925 -0.000646 -0.000482 -0.002711 +In 1.45925 13.16909 4.38853 -0.002711 -0.000482 -0.000646 +In 4.38853 1.45925 13.16909 -0.000646 -0.002711 -0.000482 +In 1.45925 4.38853 13.16909 -0.002711 -0.000646 -0.000482 +In 16.08091 16.08091 10.24649 0.002151 0.002151 -0.000246 +In 16.08091 10.24649 16.08091 0.002151 -0.000246 0.002151 +In 10.24649 16.08091 16.08091 -0.000246 0.002151 0.002151 +In 16.11009 7.31536 1.45044 -0.003824 0.005488 -0.001197 +In 16.11009 1.45044 7.31536 -0.003824 -0.001197 0.005488 +In 7.31536 16.11009 1.45044 0.005488 -0.003824 -0.001197 +In 1.45044 16.11009 7.31536 -0.001197 -0.003824 0.005488 +In 7.31536 1.45044 16.11009 0.005488 -0.001197 -0.003824 +In 1.45044 7.31536 16.11009 -0.001197 0.005488 -0.003824 +In 10.24618 1.45365 1.45365 -0.0006 0.000217 0.000217 +In 1.45365 10.24618 1.45365 0.000217 -0.0006 0.000217 +In 1.45365 1.45365 10.24618 0.000217 0.000217 -0.0006 +In 16.09586 16.09586 4.38921 -0.003002 -0.003002 0.001684 +In 16.09586 4.38921 16.09586 -0.003002 0.001684 -0.003002 +In 16.09792 13.16983 1.46714 0.00052 -0.001066 0.003482 +In 4.38921 16.09586 16.09586 0.001684 -0.003002 -0.003002 +In 13.16983 16.09792 1.46714 -0.001066 0.00052 0.003482 +In 16.09792 1.46714 13.16983 0.00052 0.003482 -0.001066 +In 13.16983 1.46714 16.09792 -0.001066 0.003482 0.00052 +In 1.46714 16.09792 13.16983 0.003482 0.00052 -0.001066 +In 1.46714 13.16983 16.09792 0.003482 -0.001066 0.00052 +In 4.38781 1.46498 1.46498 0.001907 -0.000908 -0.000908 +In 1.46498 4.38781 1.46498 -0.000908 0.001907 -0.000908 +In 1.46498 1.46498 4.38781 -0.000908 -0.000908 0.001907 +In 16.10116 16.10116 16.10116 0.002207 0.002207 0.002207 +In 16.09842 1.46399 1.46399 -0.003003 -0.000834 -0.000834 +In 1.46399 16.09842 1.46399 -0.000834 -0.003003 -0.000834 +In 1.46399 1.46399 16.09842 -0.000834 -0.000834 -0.003003 +P 10.30464 10.30464 10.30464 0.086641 0.086641 0.086641 +P 11.60331 11.60331 8.97394 0.010273 0.010273 0.008944 +P 11.60331 8.97394 11.60331 0.010273 0.008944 0.010273 +P 8.97394 11.60331 11.60331 0.008944 0.010273 0.010273 +P 11.74141 8.75441 5.7915 0.046725 0.025551 -0.050001 +P 11.74141 5.7915 8.75441 0.046725 -0.050001 0.025551 +P 8.75441 11.74141 5.7915 0.025551 0.046725 -0.050001 +P 8.75441 5.7915 11.74141 0.025551 -0.050001 0.046725 +P 5.7915 11.74141 8.75441 -0.050001 0.046725 0.025551 +P 5.7915 8.75441 11.74141 -0.050001 0.025551 0.046725 +P 8.8097 5.85757 5.85757 -0.027444 -0.038951 -0.038951 +P 5.85757 8.8097 5.85757 -0.038951 -0.027444 -0.038951 +P 5.85757 5.85757 8.8097 -0.038951 -0.038951 -0.027444 +P 14.64644 8.78229 8.78229 -0.007438 -0.001081 -0.001081 +P 8.78229 14.64644 8.78229 -0.001081 -0.007438 -0.001081 +P 8.78229 8.78229 14.64644 -0.001081 -0.001081 -0.007438 +P 8.77817 8.77817 2.93198 -0.000785 -0.000785 0.000925 +P 8.77817 2.93198 8.77817 -0.000785 0.000925 -0.000785 +P 2.93198 8.77817 8.77817 0.000925 -0.000785 -0.000785 +P 14.66151 11.71482 11.71482 0.003433 0.004031 0.004031 +P 11.71482 14.66151 11.71482 0.004031 0.003433 0.004031 +P 11.71482 11.71482 14.66151 0.004031 0.004031 0.003433 +P 14.58404 11.6976 5.90453 -0.003523 -0.003132 -0.002208 +P 11.6976 14.58404 5.90453 -0.003132 -0.003523 -0.002208 +P 14.58404 5.90453 11.6976 -0.003523 -0.002208 -0.003132 +P 11.6976 5.90453 14.58404 -0.003132 -0.002208 -0.003523 +P 5.90453 14.58404 11.6976 -0.002208 -0.003523 -0.003132 +P 5.90453 11.6976 14.58404 -0.002208 -0.003132 -0.003523 +P 14.63912 5.84548 5.84548 0.000788 0.000351 0.000351 +P 11.70703 11.70703 2.9227 -0.000743 -0.000743 0.004702 +P 11.70703 2.9227 11.70703 -0.000743 0.004702 -0.000743 +P 5.84548 14.63912 5.84548 0.000351 0.000788 0.000351 +P 5.84548 5.84548 14.63912 0.000351 0.000351 0.000788 +P 2.9227 11.70703 11.70703 0.004702 -0.000743 -0.000743 +P 11.71044 5.84836 2.92423 -0.000755 -0.001464 -0.000488 +P 11.71044 2.92423 5.84836 -0.000755 -0.000488 -0.001464 +P 5.84836 11.71044 2.92423 -0.001464 -0.000755 -0.000488 +P 2.92423 11.71044 5.84836 -0.000488 -0.000755 -0.001464 +P 5.84836 2.92423 11.71044 -0.001464 -0.000488 -0.000755 +P 2.92423 5.84836 11.71044 -0.000488 -0.001464 -0.000755 +P 5.861 5.861 2.93374 0.000522 0.000522 0.002975 +P 5.861 2.93374 5.861 0.000522 0.002975 0.000522 +P 2.93374 5.861 5.861 0.002975 0.000522 0.000522 +P 14.60968 14.60968 8.78338 0.002401 0.002401 -0.000102 +P 14.60968 8.78338 14.60968 0.002401 -0.000102 0.002401 +P 8.78338 14.60968 14.60968 -0.000102 0.002401 0.002401 +P 14.6601 8.78847 2.90136 0.002331 -0.001339 0.001054 +P 14.6601 2.90136 8.78847 0.002331 0.001054 -0.001339 +P 8.78847 14.6601 2.90136 -0.001339 0.002331 0.001054 +P 8.78847 2.90136 14.6601 -0.001339 0.001054 0.002331 +P 2.90136 14.6601 8.78847 0.001054 0.002331 -0.001339 +P 2.90136 8.78847 14.6601 0.001054 -0.001339 0.002331 +P 8.78325 2.9153 2.9153 0.002512 -0.000284 -0.000284 +P 2.9153 8.78325 2.9153 -0.000284 0.002512 -0.000284 +P 2.9153 2.9153 8.78325 -0.000284 -0.000284 0.002512 +P 0.00407 11.70831 8.77815 0.001993 -0.001004 -0.001248 +P 0.00407 8.77815 11.70831 0.001993 -0.001248 -0.001004 +P 11.70831 0.00407 8.77815 -0.001004 0.001993 -0.001248 +P 8.77815 0.00407 11.70831 -0.001248 0.001993 -0.001004 +P 11.70831 8.77815 0.00407 -0.001004 -0.001248 0.001993 +P 8.77815 11.70831 0.00407 -0.001248 -0.001004 0.001993 +P 17.56076 8.78309 5.85495 -0.000657 0.001173 3.9e-5 +P 17.56076 5.85495 8.78309 -0.000657 3.9e-5 0.001173 +P 8.78309 17.56076 5.85495 0.001173 -0.000657 3.9e-5 +P 5.85495 17.56076 8.78309 3.9e-5 -0.000657 0.001173 +P 8.78309 5.85495 17.56076 0.001173 3.9e-5 -0.000657 +P 5.85495 8.78309 17.56076 3.9e-5 0.001173 -0.000657 +P 14.63769 14.63769 14.63769 0.003791 0.003791 0.003791 +P 14.62829 14.62829 2.93308 -0.001629 -0.001629 0.003307 +P 14.62829 2.93308 14.62829 -0.001629 0.003307 -0.001629 +P 2.93308 14.62829 14.62829 0.003307 -0.001629 -0.001629 +P 14.63306 2.92507 2.92507 -0.002168 -0.000741 -0.000741 +P 2.92507 14.63306 2.92507 -0.000741 -0.002168 -0.000741 +P 2.92507 2.92507 14.63306 -0.000741 -0.000741 -0.002168 +P 2.9286 2.9286 2.9286 0.001868 0.001868 0.001868 +P 17.5609 14.63678 11.70819 0.004197 0.001719 0.000965 +P 17.5609 11.70819 14.63678 0.004197 0.000965 0.001719 +P 14.63678 17.5609 11.70819 0.001719 0.004197 0.000965 +P 14.63678 11.70819 17.5609 0.001719 0.000965 0.004197 +P 11.70819 17.5609 14.63678 0.000965 0.004197 0.001719 +P 11.70819 14.63678 17.5609 0.000965 0.001719 0.004197 +P 17.55472 14.63139 5.85556 -0.003077 -0.003264 -0.001663 +P 14.63139 17.55472 5.85556 -0.003264 -0.003077 -0.001663 +P 17.55472 5.85556 14.63139 -0.003077 -0.001663 -0.003264 +P 14.63139 5.85556 17.55472 -0.003264 -0.001663 -0.003077 +P 17.54763 11.7032 2.93764 0.000657 0.001768 0.00231 +P 5.85556 17.55472 14.63139 -0.001663 -0.003077 -0.003264 +P 5.85556 14.63139 17.55472 -0.001663 -0.003264 -0.003077 +P 11.7032 17.54763 2.93764 0.001768 0.000657 0.00231 +P 17.54763 2.93764 11.7032 0.000657 0.00231 0.001768 +P 11.7032 2.93764 17.54763 0.001768 0.00231 0.000657 +P 0.00215 5.85269 2.92362 -0.001407 0.000132 0.001481 +P 2.93764 17.54763 11.7032 0.00231 0.000657 0.001768 +P 0.00215 2.92362 5.85269 -0.001407 0.001481 0.000132 +P 2.93764 11.7032 17.54763 0.00231 0.001768 0.000657 +P 5.85269 0.00215 2.92362 0.000132 -0.001407 0.001481 +P 2.92362 0.00215 5.85269 0.001481 -0.001407 0.000132 +P 5.85269 2.92362 0.00215 0.000132 0.001481 -0.001407 +P 2.92362 5.85269 0.00215 0.001481 0.000132 -0.001407 +P 17.54691 17.54691 8.78906 0.001382 0.001382 -0.001682 +P 17.54691 8.78906 17.54691 0.001382 -0.001682 0.001382 +P 8.78906 17.54691 17.54691 -0.001682 0.001382 0.001382 +P 0.0011 0.0011 14.63288 0.000765 0.000765 -0.000929 +P 0.0011 14.63288 0.0011 0.000765 -0.000929 0.000765 +P 14.63288 0.0011 0.0011 -0.000929 0.000765 0.000765 +P 17.56047 17.56047 2.92725 -0.002175 -0.002175 -0.000279 +P 17.56047 2.92725 17.56047 -0.002175 -0.000279 -0.002175 +P 2.92725 17.56047 17.56047 -0.000279 -0.002175 -0.002175 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75072896 stress="-9.01388 0.0791 0.0791 0.0791 -9.01388 0.0791 0.0791 0.0791 -9.01388" pbc="T T T" +In 8.86514 8.86514 8.86514 -0.001882 -0.001882 -0.001882 +In 10.33268 7.29764 7.29764 -0.004322 -0.004418 -0.004418 +In 7.29764 10.33268 7.29764 -0.004418 -0.004322 -0.004418 +In 7.29764 7.29764 10.33268 -0.004418 -0.004418 -0.004322 +In 13.1138 10.18166 7.34632 -0.003586 0.004501 0.011093 +In 13.1138 7.34632 10.18166 -0.003586 0.011093 0.004501 +In 10.18166 13.1138 7.34632 0.004501 -0.003586 0.011093 +In 10.18166 7.34632 13.1138 0.004501 0.011093 -0.003586 +In 7.34632 13.1138 10.18166 0.011093 -0.003586 0.004501 +In 7.34632 10.18166 13.1138 0.011093 0.004501 -0.003586 +In 10.24348 10.24348 4.39105 -0.002666 -0.002666 -0.010004 +In 10.24348 4.39105 10.24348 -0.002666 -0.010004 -0.002666 +In 4.39105 10.24348 10.24348 -0.010004 -0.002666 -0.002666 +In 7.32222 7.32222 4.41902 0.00237 0.00237 -0.011015 +In 7.32222 4.41902 7.32222 0.00237 -0.011015 0.00237 +In 4.41902 7.32222 7.32222 -0.011015 0.00237 0.00237 +In 13.1698 13.1698 10.29223 -0.000421 -0.000421 -0.005264 +In 13.1698 10.29223 13.1698 -0.000421 -0.005264 -0.000421 +In 10.29223 13.1698 13.1698 -0.005264 -0.000421 -0.000421 +In 13.21117 7.31413 4.34826 0.009451 -0.00384 -0.009838 +In 13.21117 4.34826 7.31413 0.009451 -0.009838 -0.00384 +In 7.31413 13.21117 4.34826 -0.00384 0.009451 -0.009838 +In 4.34826 13.21117 7.31413 -0.009838 0.009451 -0.00384 +In 7.31413 4.34826 13.21117 -0.00384 -0.009838 0.009451 +In 4.34826 7.31413 13.21117 -0.009838 -0.00384 0.009451 +In 10.23578 4.38661 4.38661 0.004818 -0.008765 -0.008765 +In 4.38661 10.23578 4.38661 -0.008765 0.004818 -0.008765 +In 4.38661 4.38661 10.23578 -0.008765 -0.008765 0.004818 +In 16.11324 10.24463 10.24463 -0.000599 0.000931 0.000931 +In 10.24463 16.11324 10.24463 0.000931 -0.000599 0.000931 +In 10.24463 10.24463 16.11324 0.000931 0.000931 -0.000599 +In 16.10244 7.30627 7.30627 -6.0e-6 -0.00034 -0.00034 +In 13.16275 13.16275 4.39739 -0.001974 -0.001974 0.002413 +In 13.16275 4.39739 13.16275 -0.001974 0.002413 -0.001974 +In 7.30627 16.10244 7.30627 -0.00034 -6.0e-6 -0.00034 +In 7.30627 7.30627 16.10244 -0.00034 -0.00034 -6.0e-6 +In 4.39739 13.16275 13.16275 0.002413 -0.001974 -0.001974 +In 10.24243 7.31647 1.47179 0.000476 -0.001152 -0.000131 +In 7.31647 10.24243 1.47179 -0.001152 0.000476 -0.000131 +In 10.24243 1.47179 7.31647 0.000476 -0.000131 -0.001152 +In 7.31647 1.47179 10.24243 -0.001152 -0.000131 0.000476 +In 1.47179 10.24243 7.31647 -0.000131 0.000476 -0.001152 +In 1.47179 7.31647 10.24243 -0.000131 -0.001152 0.000476 +In 4.39368 4.39368 4.39368 0.001846 0.001846 0.001846 +In 16.0931 13.16476 7.3193 -0.003582 -0.002744 0.001135 +In 13.16476 16.0931 7.3193 -0.002744 -0.003582 0.001135 +In 16.0931 7.3193 13.16476 -0.003582 0.001135 -0.002744 +In 13.16476 7.3193 16.0931 -0.002744 0.001135 -0.003582 +In 7.3193 16.0931 13.16476 0.001135 -0.003582 -0.002744 +In 7.3193 13.16476 16.0931 0.001135 -0.002744 -0.003582 +In 16.0736 10.24628 4.41535 0.000589 -0.002301 -0.001553 +In 16.0736 4.41535 10.24628 0.000589 -0.001553 -0.002301 +In 10.24628 16.0736 4.41535 -0.002301 0.000589 -0.001553 +In 10.24628 4.41535 16.0736 -0.002301 -0.001553 0.000589 +In 4.41535 16.0736 10.24628 -0.001553 0.000589 -0.002301 +In 4.41535 10.24628 16.0736 -0.001553 -0.002301 0.000589 +In 13.17243 10.24668 1.46232 0.000837 -0.00038 0.002259 +In 10.24668 13.17243 1.46232 -0.00038 0.000837 0.002259 +In 13.17243 1.46232 10.24668 0.000837 0.002259 -0.00038 +In 10.24668 1.46232 13.17243 -0.00038 0.002259 0.000837 +In 1.46232 13.17243 10.24668 0.002259 0.000837 -0.00038 +In 1.46232 10.24668 13.17243 0.002259 -0.00038 0.000837 +In 7.31625 4.38986 1.4664 0.001818 -0.000722 0.000154 +In 7.31625 1.4664 4.38986 0.001818 0.000154 -0.000722 +In 4.38986 7.31625 1.4664 -0.000722 0.001818 0.000154 +In 4.38986 1.4664 7.31625 -0.000722 0.000154 0.001818 +In 1.4664 7.31625 4.38986 0.000154 0.001818 -0.000722 +In 1.4664 4.38986 7.31625 0.000154 -0.000722 0.001818 +In 16.11286 13.18359 13.18359 0.004491 0.003566 0.003566 +In 13.18359 16.11286 13.18359 0.003566 0.004491 0.003566 +In 13.18359 13.18359 16.11286 0.003566 0.003566 0.004491 +In 16.10365 4.38586 4.38586 -0.000792 -0.001044 -0.001044 +In 4.38586 16.10365 4.38586 -0.001044 -0.000792 -0.001044 +In 4.38586 4.38586 16.10365 -0.001044 -0.001044 -0.000792 +In 13.16908 4.38849 1.4591 0.000259 0.000185 -0.001603 +In 13.16908 1.4591 4.38849 0.000259 -0.001603 0.000185 +In 4.38849 13.16908 1.4591 0.000185 0.000259 -0.001603 +In 1.4591 13.16908 4.38849 -0.001603 0.000259 0.000185 +In 4.38849 1.4591 13.16908 0.000185 -0.001603 0.000259 +In 1.4591 4.38849 13.16908 -0.001603 0.000185 0.000259 +In 16.08102 16.08102 10.24647 0.002392 0.002392 0.001154 +In 16.08102 10.24647 16.08102 0.002392 0.001154 0.002392 +In 10.24647 16.08102 16.08102 0.001154 0.002392 0.002392 +In 16.10987 7.31562 1.45037 -0.002561 0.002296 -0.001266 +In 16.10987 1.45037 7.31562 -0.002561 -0.001266 0.002296 +In 7.31562 16.10987 1.45037 0.002296 -0.002561 -0.001266 +In 1.45037 16.10987 7.31562 -0.001266 -0.002561 0.002296 +In 7.31562 1.45037 16.10987 0.002296 -0.001266 -0.002561 +In 1.45037 7.31562 16.10987 -0.001266 0.002296 -0.002561 +In 10.24618 1.45366 1.45366 -0.00057 -2.5e-5 -2.5e-5 +In 1.45366 10.24618 1.45366 -2.5e-5 -0.00057 -2.5e-5 +In 1.45366 1.45366 10.24618 -2.5e-5 -2.5e-5 -0.00057 +In 16.09569 16.09569 4.3893 -0.002108 -0.002108 0.001186 +In 16.09569 4.3893 16.09569 -0.002108 0.001186 -0.002108 +In 16.09795 13.16979 1.46734 0.000275 9.5e-5 0.003244 +In 4.3893 16.09569 16.09569 0.001186 -0.002108 -0.002108 +In 13.16979 16.09795 1.46734 9.5e-5 0.000275 0.003244 +In 16.09795 1.46734 13.16979 0.000275 0.003244 9.5e-5 +In 13.16979 1.46734 16.09795 9.5e-5 0.003244 0.000275 +In 1.46734 16.09795 13.16979 0.003244 0.000275 9.5e-5 +In 1.46734 13.16979 16.09795 0.003244 9.5e-5 0.000275 +In 4.3879 1.46492 1.46492 0.001175 -0.000412 -0.000412 +In 1.46492 4.3879 1.46492 -0.000412 0.001175 -0.000412 +In 1.46492 1.46492 4.3879 -0.000412 -0.000412 0.001175 +In 16.10129 16.10129 16.10129 0.002566 0.002566 0.002566 +In 16.09826 1.46394 1.46394 -0.001405 -0.000434 -0.000434 +In 1.46394 16.09826 1.46394 -0.000434 -0.001405 -0.000434 +In 1.46394 1.46394 16.09826 -0.000434 -0.000434 -0.001405 +P 10.30932 10.30932 10.30932 0.034778 0.034778 0.034778 +P 11.60371 11.60371 8.97449 0.016796 0.016796 0.008993 +P 11.60371 8.97449 11.60371 0.016796 0.008993 0.016796 +P 8.97449 11.60371 11.60371 0.008993 0.016796 0.016796 +P 11.74383 8.75577 5.78891 0.023847 0.016689 -0.022417 +P 11.74383 5.78891 8.75577 0.023847 -0.022417 0.016689 +P 8.75577 11.74383 5.78891 0.016689 0.023847 -0.022417 +P 8.75577 5.78891 11.74383 0.016689 -0.022417 0.023847 +P 5.78891 11.74383 8.75577 -0.022417 0.023847 0.016689 +P 5.78891 8.75577 11.74383 -0.022417 0.016689 0.023847 +P 8.80827 5.85555 5.85555 -0.017972 -0.025549 -0.025549 +P 5.85555 8.80827 5.85555 -0.025549 -0.017972 -0.025549 +P 5.85555 5.85555 8.80827 -0.025549 -0.025549 -0.017972 +P 14.64607 8.78222 8.78222 -0.005759 0.001633 0.001633 +P 8.78222 14.64607 8.78222 0.001633 -0.005759 0.001633 +P 8.78222 8.78222 14.64607 0.001633 0.001633 -0.005759 +P 8.77813 8.77813 2.93203 -0.000461 -0.000461 -0.003336 +P 8.77813 2.93203 8.77813 -0.000461 -0.003336 -0.000461 +P 2.93203 8.77813 8.77813 -0.003336 -0.000461 -0.000461 +P 14.66173 11.71504 11.71504 -0.001468 0.002096 0.002096 +P 11.71504 14.66173 11.71504 0.002096 -0.001468 0.002096 +P 11.71504 11.71504 14.66173 0.002096 0.002096 -0.001468 +P 14.58386 11.69738 5.9044 -0.003015 -0.00174 0.002584 +P 11.69738 14.58386 5.9044 -0.00174 -0.003015 0.002584 +P 14.58386 5.9044 11.69738 -0.003015 0.002584 -0.00174 +P 11.69738 5.9044 14.58386 -0.00174 0.002584 -0.003015 +P 5.9044 14.58386 11.69738 0.002584 -0.003015 -0.00174 +P 5.9044 11.69738 14.58386 0.002584 -0.00174 -0.003015 +P 14.63915 5.8455 5.8455 -0.000645 0.000273 0.000273 +P 11.70699 11.70699 2.92294 -0.000479 -0.000479 -0.000619 +P 11.70699 2.92294 11.70699 -0.000479 -0.000619 -0.000479 +P 5.8455 14.63915 5.8455 0.000273 -0.000645 0.000273 +P 5.8455 5.8455 14.63915 0.000273 0.000273 -0.000645 +P 2.92294 11.70699 11.70699 -0.000619 -0.000479 -0.000479 +P 11.7104 5.84829 2.92421 7.0e-6 -0.000531 -0.000276 +P 11.7104 2.92421 5.84829 7.0e-6 -0.000276 -0.000531 +P 5.84829 11.7104 2.92421 -0.000531 7.0e-6 -0.000276 +P 2.92421 11.7104 5.84829 -0.000276 7.0e-6 -0.000531 +P 5.84829 2.92421 11.7104 -0.000531 -0.000276 7.0e-6 +P 2.92421 5.84829 11.7104 -0.000276 -0.000531 7.0e-6 +P 5.86103 5.86103 2.93389 0.001047 0.001047 -0.001763 +P 5.86103 2.93389 5.86103 0.001047 -0.001763 0.001047 +P 2.93389 5.86103 5.86103 -0.001763 0.001047 0.001047 +P 14.60981 14.60981 8.78341 0.000852 0.000852 0.001886 +P 14.60981 8.78341 14.60981 0.000852 0.001886 0.000852 +P 8.78341 14.60981 14.60981 0.001886 0.000852 0.000852 +P 14.6602 8.78841 2.90143 0.003504 -0.000688 -0.001492 +P 14.6602 2.90143 8.78841 0.003504 -0.001492 -0.000688 +P 8.78841 14.6602 2.90143 -0.000688 0.003504 -0.001492 +P 8.78841 2.90143 14.6602 -0.000688 -0.001492 0.003504 +P 2.90143 14.6602 8.78841 -0.001492 0.003504 -0.000688 +P 2.90143 8.78841 14.6602 -0.001492 -0.000688 0.003504 +P 8.78339 2.9153 2.9153 0.002808 -0.002473 -0.002473 +P 2.9153 8.78339 2.9153 -0.002473 0.002808 -0.002473 +P 2.9153 2.9153 8.78339 -0.002473 -0.002473 0.002808 +P 0.0042 11.70825 8.77809 0.000724 -0.000926 -0.000422 +P 0.0042 8.77809 11.70825 0.000724 -0.000422 -0.000926 +P 11.70825 0.0042 8.77809 -0.000926 0.000724 -0.000422 +P 8.77809 0.0042 11.70825 -0.000422 0.000724 -0.000926 +P 11.70825 8.77809 0.0042 -0.000926 -0.000422 0.000724 +P 8.77809 11.70825 0.0042 -0.000422 -0.000926 0.000724 +P 17.56074 8.78315 5.85496 -0.001095 0.001452 0.001005 +P 17.56074 5.85496 8.78315 -0.001095 0.001005 0.001452 +P 8.78315 17.56074 5.85496 0.001452 -0.001095 0.001005 +P 5.85496 17.56074 8.78315 0.001005 -0.001095 0.001452 +P 8.78315 5.85496 17.56074 0.001452 0.001005 -0.001095 +P 5.85496 8.78315 17.56074 0.001005 0.001452 -0.001095 +P 14.6379 14.6379 14.6379 0.002788 0.002788 0.002788 +P 14.62818 14.62818 2.93326 -0.001718 -0.001718 0.0024 +P 14.62818 2.93326 14.62818 -0.001718 0.0024 -0.001718 +P 2.93326 14.62818 14.62818 0.0024 -0.001718 -0.001718 +P 14.63292 2.92503 2.92503 -0.002245 -0.000741 -0.000741 +P 2.92503 14.63292 2.92503 -0.000741 -0.002245 -0.000741 +P 2.92503 2.92503 14.63292 -0.000741 -0.000741 -0.002245 +P 2.92871 2.92871 2.92871 0.000924 0.000924 0.000924 +P 17.56114 14.63688 11.70824 0.002524 0.00157 -0.000171 +P 17.56114 11.70824 14.63688 0.002524 -0.000171 0.00157 +P 14.63688 17.56114 11.70824 0.00157 0.002524 -0.000171 +P 14.63688 11.70824 17.56114 0.00157 -0.000171 0.002524 +P 11.70824 17.56114 14.63688 -0.000171 0.002524 0.00157 +P 11.70824 14.63688 17.56114 -0.000171 0.00157 0.002524 +P 17.55456 14.63121 5.85549 -0.00237 -0.002679 0.000582 +P 14.63121 17.55456 5.85549 -0.002679 -0.00237 0.000582 +P 17.55456 5.85549 14.63121 -0.00237 0.000582 -0.002679 +P 14.63121 5.85549 17.55456 -0.002679 0.000582 -0.00237 +P 17.54766 11.70327 2.93777 0.000406 0.00044 0.001346 +P 5.85549 17.55456 14.63121 0.000582 -0.00237 -0.002679 +P 5.85549 14.63121 17.55456 0.000582 -0.002679 -0.00237 +P 11.70327 17.54766 2.93777 0.00044 0.000406 0.001346 +P 17.54766 2.93777 11.70327 0.000406 0.001346 0.00044 +P 11.70327 2.93777 17.54766 0.00044 0.001346 0.000406 +P 0.00207 5.85272 2.9237 -0.001986 0.001513 -4.7e-5 +P 2.93777 17.54766 11.70327 0.001346 0.000406 0.00044 +P 0.00207 2.9237 5.85272 -0.001986 -4.7e-5 0.001513 +P 2.93777 11.70327 17.54766 0.001346 0.00044 0.000406 +P 5.85272 0.00207 2.9237 0.001513 -0.001986 -4.7e-5 +P 2.9237 0.00207 5.85272 -4.7e-5 -0.001986 0.001513 +P 5.85272 2.9237 0.00207 0.001513 -4.7e-5 -0.001986 +P 2.9237 5.85272 0.00207 -4.7e-5 0.001513 -0.001986 +P 17.54698 17.54698 8.78899 0.000827 0.000827 -0.000766 +P 17.54698 8.78899 17.54698 0.000827 -0.000766 0.000827 +P 8.78899 17.54698 17.54698 -0.000766 0.000827 0.000827 +P 0.00114 0.00114 14.63281 0.000371 0.000371 -0.001684 +P 0.00114 14.63281 0.00114 0.000371 -0.001684 0.000371 +P 14.63281 0.00114 0.00114 -0.001684 0.000371 0.000371 +P 17.56035 17.56035 2.92725 -0.001927 -0.001927 -5.0e-6 +P 17.56035 2.92725 17.56035 -0.001927 -5.0e-6 -0.001927 +P 2.92725 17.56035 17.56035 -5.0e-6 -0.001927 -0.001927 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75167523 stress="-9.01383 0.0721 0.0721 0.0721 -9.01383 0.0721 0.0721 0.0721 -9.01383" pbc="T T T" +In 8.86544 8.86544 8.86544 0.011725 0.011725 0.011725 +In 10.33301 7.29591 7.29591 0.003905 0.002616 0.002616 +In 7.29591 10.33301 7.29591 0.002616 0.003905 0.002616 +In 7.29591 7.29591 10.33301 0.002616 0.002616 0.003905 +In 13.11327 10.18227 7.34747 0.002253 -0.000754 0.000827 +In 13.11327 7.34747 10.18227 0.002253 0.000827 -0.000754 +In 10.18227 13.11327 7.34747 -0.000754 0.002253 0.000827 +In 10.18227 7.34747 13.11327 -0.000754 0.000827 0.002253 +In 7.34747 13.11327 10.18227 0.000827 0.002253 -0.000754 +In 7.34747 10.18227 13.11327 0.000827 -0.000754 0.002253 +In 10.24312 10.24312 4.3906 0.001556 0.001556 -0.011915 +In 10.24312 4.3906 10.24312 0.001556 -0.011915 0.001556 +In 4.3906 10.24312 10.24312 -0.011915 0.001556 0.001556 +In 7.32261 7.32261 4.41854 -0.002762 -0.002762 -0.01354 +In 7.32261 4.41854 7.32261 -0.002762 -0.01354 -0.002762 +In 4.41854 7.32261 7.32261 -0.01354 -0.002762 -0.002762 +In 13.16926 13.16926 10.29156 0.0093 0.0093 0.001236 +In 13.16926 10.29156 13.16926 0.0093 0.001236 0.0093 +In 10.29156 13.16926 13.16926 0.001236 0.0093 0.0093 +In 13.21131 7.31428 4.34799 0.01695 -0.012066 -0.015272 +In 13.21131 4.34799 7.31428 0.01695 -0.015272 -0.012066 +In 7.31428 13.21131 4.34799 -0.012066 0.01695 -0.015272 +In 4.34799 13.21131 7.31428 -0.015272 0.01695 -0.012066 +In 7.31428 4.34799 13.21131 -0.012066 -0.015272 0.01695 +In 4.34799 7.31428 13.21131 -0.015272 -0.012066 0.01695 +In 10.2359 4.3863 4.3863 0.008185 -0.012032 -0.012032 +In 4.3863 10.2359 4.3863 -0.012032 0.008185 -0.012032 +In 4.3863 4.3863 10.2359 -0.012032 -0.012032 0.008185 +In 16.11321 10.2447 10.2447 -0.000558 0.000781 0.000781 +In 10.2447 16.11321 10.2447 0.000781 -0.000558 0.000781 +In 10.2447 10.2447 16.11321 0.000781 0.000781 -0.000558 +In 16.10245 7.30633 7.30633 -0.000402 -0.001823 -0.001823 +In 13.16267 13.16267 4.3976 -0.002459 -0.002459 0.001033 +In 13.16267 4.3976 13.16267 -0.002459 0.001033 -0.002459 +In 7.30633 16.10245 7.30633 -0.001823 -0.000402 -0.001823 +In 7.30633 7.30633 16.10245 -0.001823 -0.001823 -0.000402 +In 4.3976 13.16267 13.16267 0.001033 -0.002459 -0.002459 +In 10.24247 7.31643 1.47174 0.000389 -0.001863 0.000469 +In 7.31643 10.24247 1.47174 -0.001863 0.000389 0.000469 +In 10.24247 1.47174 7.31643 0.000389 0.000469 -0.001863 +In 7.31643 1.47174 10.24247 -0.001863 0.000469 0.000389 +In 1.47174 10.24247 7.31643 0.000469 0.000389 -0.001863 +In 1.47174 7.31643 10.24247 0.000469 -0.001863 0.000389 +In 4.3938 4.3938 4.3938 0.001702 0.001702 0.001702 +In 16.09289 13.16462 7.31952 -0.003242 -0.003055 -0.002013 +In 13.16462 16.09289 7.31952 -0.003055 -0.003242 -0.002013 +In 16.09289 7.31952 13.16462 -0.003242 -0.002013 -0.003055 +In 13.16462 7.31952 16.09289 -0.003055 -0.002013 -0.003242 +In 7.31952 16.09289 13.16462 -0.002013 -0.003242 -0.003055 +In 7.31952 13.16462 16.09289 -0.002013 -0.003055 -0.003242 +In 16.07365 10.24618 4.41524 2.6e-5 -0.00218 -0.000752 +In 16.07365 4.41524 10.24618 2.6e-5 -0.000752 -0.00218 +In 10.24618 16.07365 4.41524 -0.00218 2.6e-5 -0.000752 +In 10.24618 4.41524 16.07365 -0.00218 -0.000752 2.6e-5 +In 4.41524 16.07365 10.24618 -0.000752 2.6e-5 -0.00218 +In 4.41524 10.24618 16.07365 -0.000752 -0.00218 2.6e-5 +In 13.17256 10.2465 1.46235 -0.000868 0.002422 0.004008 +In 10.2465 13.17256 1.46235 0.002422 -0.000868 0.004008 +In 13.17256 1.46235 10.2465 -0.000868 0.004008 0.002422 +In 10.2465 1.46235 13.17256 0.002422 0.004008 -0.000868 +In 1.46235 13.17256 10.2465 0.004008 -0.000868 0.002422 +In 1.46235 10.2465 13.17256 0.004008 0.002422 -0.000868 +In 7.31657 4.38975 1.46634 -0.002437 0.000604 0.001437 +In 7.31657 1.46634 4.38975 -0.002437 0.001437 0.000604 +In 4.38975 7.31657 1.46634 0.000604 -0.002437 0.001437 +In 4.38975 1.46634 7.31657 0.000604 0.001437 -0.002437 +In 1.46634 7.31657 4.38975 0.001437 -0.002437 0.000604 +In 1.46634 4.38975 7.31657 0.001437 0.000604 -0.002437 +In 16.11309 13.18375 13.18375 0.005013 0.004417 0.004417 +In 13.18375 16.11309 13.18375 0.004417 0.005013 0.004417 +In 13.18375 13.18375 16.11309 0.004417 0.004417 0.005013 +In 16.10357 4.38576 4.38576 -0.000349 -0.000453 -0.000453 +In 4.38576 16.10357 4.38576 -0.000453 -0.000349 -0.000453 +In 4.38576 4.38576 16.10357 -0.000453 -0.000453 -0.000349 +In 13.16906 4.38846 1.45895 0.001059 0.001047 -0.000457 +In 13.16906 1.45895 4.38846 0.001059 -0.000457 0.001047 +In 4.38846 13.16906 1.45895 0.001047 0.001059 -0.000457 +In 1.45895 13.16906 4.38846 -0.000457 0.001059 0.001047 +In 4.38846 1.45895 13.16906 0.001047 -0.000457 0.001059 +In 1.45895 4.38846 13.16906 -0.000457 0.001047 0.001059 +In 16.08113 16.08113 10.24645 0.002628 0.002628 0.002574 +In 16.08113 10.24645 16.08113 0.002628 0.002574 0.002628 +In 10.24645 16.08113 16.08113 0.002574 0.002628 0.002628 +In 16.10964 7.31589 1.45029 -0.001267 -0.001021 -0.001329 +In 16.10964 1.45029 7.31589 -0.001267 -0.001329 -0.001021 +In 7.31589 16.10964 1.45029 -0.001021 -0.001267 -0.001329 +In 1.45029 16.10964 7.31589 -0.001329 -0.001267 -0.001021 +In 7.31589 1.45029 16.10964 -0.001021 -0.001329 -0.001267 +In 1.45029 7.31589 16.10964 -0.001329 -0.001021 -0.001267 +In 10.24618 1.45366 1.45366 -0.000595 -0.000274 -0.000274 +In 1.45366 10.24618 1.45366 -0.000274 -0.000595 -0.000274 +In 1.45366 1.45366 10.24618 -0.000274 -0.000274 -0.000595 +In 16.09553 16.09553 4.38939 -0.001176 -0.001176 0.000661 +In 16.09553 4.38939 16.09553 -0.001176 0.000661 -0.001176 +In 16.09798 13.16974 1.46753 6.0e-6 0.001283 0.002963 +In 4.38939 16.09553 16.09553 0.000661 -0.001176 -0.001176 +In 13.16974 16.09798 1.46753 0.001283 6.0e-6 0.002963 +In 16.09798 1.46753 13.16974 6.0e-6 0.002963 0.001283 +In 13.16974 1.46753 16.09798 0.001283 0.002963 6.0e-6 +In 1.46753 16.09798 13.16974 0.002963 6.0e-6 0.001283 +In 1.46753 13.16974 16.09798 0.002963 0.001283 6.0e-6 +In 4.38801 1.46486 1.46486 0.000432 0.000109 0.000109 +In 1.46486 4.38801 1.46486 0.000109 0.000432 0.000109 +In 1.46486 1.46486 4.38801 0.000109 0.000109 0.000432 +In 16.10142 16.10142 16.10142 0.002912 0.002912 0.002912 +In 16.09809 1.4639 1.4639 0.000186 -1.5e-5 -1.5e-5 +In 1.4639 16.09809 1.4639 -1.5e-5 0.000186 -1.5e-5 +In 1.4639 1.4639 16.09809 -1.5e-5 -1.5e-5 0.000186 +P 10.31416 10.31416 10.31416 -0.017925 -0.017925 -0.017925 +P 11.60413 11.60413 8.97506 0.023597 0.023597 0.008908 +P 11.60413 8.97506 11.60413 0.023597 0.008908 0.023597 +P 8.97506 11.60413 11.60413 0.008908 0.023597 0.023597 +P 11.74632 8.75717 5.78623 0.000437 0.007912 0.005858 +P 11.74632 5.78623 8.75717 0.000437 0.005858 0.007912 +P 8.75717 11.74632 5.78623 0.007912 0.000437 0.005858 +P 8.75717 5.78623 11.74632 0.007912 0.005858 0.000437 +P 5.78623 11.74632 8.75717 0.005858 0.000437 0.007912 +P 5.78623 8.75717 11.74632 0.005858 0.007912 0.000437 +P 8.80679 5.85347 5.85347 -0.008366 -0.011819 -0.011819 +P 5.85347 8.80679 5.85347 -0.011819 -0.008366 -0.011819 +P 5.85347 5.85347 8.80679 -0.011819 -0.011819 -0.008366 +P 14.64569 8.78214 8.78214 -0.004067 0.004425 0.004425 +P 8.78214 14.64569 8.78214 0.004425 -0.004067 0.004425 +P 8.78214 8.78214 14.64569 0.004425 0.004425 -0.004067 +P 8.77809 8.77809 2.93208 -0.000133 -0.000133 -0.007741 +P 8.77809 2.93208 8.77809 -0.000133 -0.007741 -0.000133 +P 2.93208 8.77809 8.77809 -0.007741 -0.000133 -0.000133 +P 14.66195 11.71528 11.71528 -0.006531 0.000105 0.000105 +P 11.71528 14.66195 11.71528 0.000105 -0.006531 0.000105 +P 11.71528 11.71528 14.66195 0.000105 0.000105 -0.006531 +P 14.58367 11.69715 5.90426 -0.002494 -0.000313 0.007529 +P 11.69715 14.58367 5.90426 -0.000313 -0.002494 0.007529 +P 14.58367 5.90426 11.69715 -0.002494 0.007529 -0.000313 +P 11.69715 5.90426 14.58367 -0.000313 0.007529 -0.002494 +P 5.90426 14.58367 11.69715 0.007529 -0.002494 -0.000313 +P 5.90426 11.69715 14.58367 0.007529 -0.000313 -0.002494 +P 14.63918 5.84552 5.84552 -0.002106 0.000199 0.000199 +P 11.70694 11.70694 2.92319 -0.000206 -0.000206 -0.00608 +P 11.70694 2.92319 11.70694 -0.000206 -0.00608 -0.000206 +P 5.84552 14.63918 5.84552 0.000199 -0.002106 0.000199 +P 5.84552 5.84552 14.63918 0.000199 0.000199 -0.002106 +P 2.92319 11.70694 11.70694 -0.00608 -0.000206 -0.000206 +P 11.71036 5.84822 2.92419 0.00079 0.000416 -6.3e-5 +P 11.71036 2.92419 5.84822 0.00079 -6.3e-5 0.000416 +P 5.84822 11.71036 2.92419 0.000416 0.00079 -6.3e-5 +P 2.92419 11.71036 5.84822 -6.3e-5 0.00079 0.000416 +P 5.84822 2.92419 11.71036 0.000416 -6.3e-5 0.00079 +P 2.92419 5.84822 11.71036 -6.3e-5 0.000416 0.00079 +P 5.86107 5.86107 2.93404 0.001596 0.001596 -0.006635 +P 5.86107 2.93404 5.86107 0.001596 -0.006635 0.001596 +P 2.93404 5.86107 5.86107 -0.006635 0.001596 0.001596 +P 14.60995 14.60995 8.78344 -0.000722 -0.000722 0.003939 +P 14.60995 8.78344 14.60995 -0.000722 0.003939 -0.000722 +P 8.78344 14.60995 14.60995 0.003939 -0.000722 -0.000722 +P 14.6603 8.78834 2.9015 0.004736 -2.0e-5 -0.00411 +P 14.6603 2.9015 8.78834 0.004736 -0.00411 -2.0e-5 +P 8.78834 14.6603 2.9015 -2.0e-5 0.004736 -0.00411 +P 8.78834 2.9015 14.6603 -2.0e-5 -0.00411 0.004736 +P 2.9015 14.6603 8.78834 -0.00411 0.004736 -2.0e-5 +P 2.9015 8.78834 14.6603 -0.00411 -2.0e-5 0.004736 +P 8.78354 2.9153 2.9153 0.00313 -0.004734 -0.004734 +P 2.9153 8.78354 2.9153 -0.004734 0.00313 -0.004734 +P 2.9153 2.9153 8.78354 -0.004734 -0.004734 0.00313 +P 0.00433 11.70819 8.77802 -0.000579 -0.000846 0.000418 +P 0.00433 8.77802 11.70819 -0.000579 0.000418 -0.000846 +P 11.70819 0.00433 8.77802 -0.000846 -0.000579 0.000418 +P 8.77802 0.00433 11.70819 0.000418 -0.000579 -0.000846 +P 11.70819 8.77802 0.00433 -0.000846 0.000418 -0.000579 +P 8.77802 11.70819 0.00433 0.000418 -0.000846 -0.000579 +P 17.56071 8.78322 5.85496 -0.001546 0.00175 0.001999 +P 17.56071 5.85496 8.78322 -0.001546 0.001999 0.00175 +P 8.78322 17.56071 5.85496 0.00175 -0.001546 0.001999 +P 5.85496 17.56071 8.78322 0.001999 -0.001546 0.00175 +P 8.78322 5.85496 17.56071 0.00175 0.001999 -0.001546 +P 5.85496 8.78322 17.56071 0.001999 0.00175 -0.001546 +P 14.63812 14.63812 14.63812 0.001767 0.001767 0.001767 +P 14.62808 14.62808 2.93345 -0.001807 -0.001807 0.001484 +P 14.62808 2.93345 14.62808 -0.001807 0.001484 -0.001807 +P 2.93345 14.62808 14.62808 0.001484 -0.001807 -0.001807 +P 14.63278 2.92499 2.92499 -0.002338 -0.000743 -0.000743 +P 2.92499 14.63278 2.92499 -0.000743 -0.002338 -0.000743 +P 2.92499 2.92499 14.63278 -0.000743 -0.000743 -0.002338 +P 2.92883 2.92883 2.92883 -3.8e-5 -3.8e-5 -3.8e-5 +P 0.00011 14.63698 11.7083 0.000817 0.001432 -0.001341 +P 0.00011 11.7083 14.63698 0.000817 -0.001341 0.001432 +P 14.63698 0.00011 11.7083 0.001432 0.000817 -0.001341 +P 14.63698 11.7083 0.00011 0.001432 -0.001341 0.000817 +P 11.7083 0.00011 14.63698 -0.001341 0.000817 0.001432 +P 11.7083 14.63698 0.00011 -0.001341 0.001432 0.000817 +P 17.55439 14.63102 5.85541 -0.001644 -0.002084 0.002892 +P 14.63102 17.55439 5.85541 -0.002084 -0.001644 0.002892 +P 17.55439 5.85541 14.63102 -0.001644 0.002892 -0.002084 +P 14.63102 5.85541 17.55439 -0.002084 0.002892 -0.001644 +P 17.5477 11.70333 2.93789 0.000162 -0.000925 0.000364 +P 5.85541 17.55439 14.63102 0.002892 -0.001644 -0.002084 +P 5.85541 14.63102 17.55439 0.002892 -0.002084 -0.001644 +P 11.70333 17.5477 2.93789 -0.000925 0.000162 0.000364 +P 17.5477 2.93789 11.70333 0.000162 0.000364 -0.000925 +P 11.70333 2.93789 17.5477 -0.000925 0.000364 0.000162 +P 0.00198 5.85275 2.92378 -0.002582 0.002942 -0.001614 +P 2.93789 17.5477 11.70333 0.000364 0.000162 -0.000925 +P 0.00198 2.92378 5.85275 -0.002582 -0.001614 0.002942 +P 2.93789 11.70333 17.5477 0.000364 -0.000925 0.000162 +P 5.85275 0.00198 2.92378 0.002942 -0.002582 -0.001614 +P 2.92378 0.00198 5.85275 -0.001614 -0.002582 0.002942 +P 5.85275 2.92378 0.00198 0.002942 -0.001614 -0.002582 +P 2.92378 5.85275 0.00198 -0.001614 0.002942 -0.002582 +P 17.54706 17.54706 8.78892 0.000272 0.000272 0.000177 +P 17.54706 8.78892 17.54706 0.000272 0.000177 0.000272 +P 8.78892 17.54706 17.54706 0.000177 0.000272 0.000272 +P 0.00118 0.00118 14.63274 -2.3e-5 -2.3e-5 -0.002472 +P 0.00118 14.63274 0.00118 -2.3e-5 -0.002472 -2.3e-5 +P 14.63274 0.00118 0.00118 -0.002472 -2.3e-5 -2.3e-5 +P 17.56023 17.56023 2.92724 -0.001678 -0.001678 0.000281 +P 17.56023 2.92724 17.56023 -0.001678 0.000281 -0.001678 +P 2.92724 17.56023 17.56023 0.000281 -0.001678 -0.001678 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75236685 stress="-9.014 0.08372 0.08372 0.08372 -9.014 0.08372 0.08372 0.08372 -9.014" pbc="T T T" +In 8.86626 8.86626 8.86626 0.003435 0.003435 0.003435 +In 10.33334 7.29566 7.29566 0.000257 0.000283 0.000283 +In 7.29566 10.33334 7.29566 0.000283 0.000257 0.000283 +In 7.29566 7.29566 10.33334 0.000283 0.000283 0.000257 +In 13.11328 10.18236 7.3478 0.000499 0.002284 0.002437 +In 13.11328 7.3478 10.18236 0.000499 0.002437 0.002284 +In 10.18236 13.11328 7.3478 0.002284 0.000499 0.002437 +In 10.18236 7.3478 13.11328 0.002284 0.002437 0.000499 +In 7.3478 13.11328 10.18236 0.002437 0.000499 0.002284 +In 7.3478 10.18236 13.11328 0.002437 0.002284 0.000499 +In 10.24313 10.24313 4.38974 0.001524 0.001524 -0.006527 +In 10.24313 4.38974 10.24313 0.001524 -0.006527 0.001524 +In 4.38974 10.24313 10.24313 -0.006527 0.001524 0.001524 +In 7.32253 7.32253 4.41756 -0.002318 -0.002318 -0.009237 +In 7.32253 4.41756 7.32253 -0.002318 -0.009237 -0.002318 +In 4.41756 7.32253 7.32253 -0.009237 -0.002318 -0.002318 +In 13.16972 13.16972 10.29148 0.011571 0.011571 0.00756 +In 13.16972 10.29148 13.16972 0.011571 0.00756 0.011571 +In 10.29148 13.16972 13.16972 0.00756 0.011571 0.011571 +In 13.21241 7.31356 4.34696 0.007748 -0.003959 -0.006588 +In 13.21241 4.34696 7.31356 0.007748 -0.006588 -0.003959 +In 7.31356 13.21241 4.34696 -0.003959 0.007748 -0.006588 +In 4.34696 13.21241 7.31356 -0.006588 0.007748 -0.003959 +In 7.31356 4.34696 13.21241 -0.003959 -0.006588 0.007748 +In 4.34696 7.31356 13.21241 -0.006588 -0.003959 0.007748 +In 10.23645 4.38546 4.38546 0.005618 -0.008311 -0.008311 +In 4.38546 10.23645 4.38546 -0.008311 0.005618 -0.008311 +In 4.38546 4.38546 10.23645 -0.008311 -0.008311 0.005618 +In 16.11316 10.24476 10.24476 -0.00162 0.001893 0.001893 +In 10.24476 16.11316 10.24476 0.001893 -0.00162 0.001893 +In 10.24476 10.24476 16.11316 0.001893 0.001893 -0.00162 +In 16.10243 7.30623 7.30623 -0.002354 0.001117 0.001117 +In 13.1625 13.1625 4.39772 -0.002682 -0.002682 0.002696 +In 13.1625 4.39772 13.1625 -0.002682 0.002696 -0.002682 +In 7.30623 16.10243 7.30623 0.001117 -0.002354 0.001117 +In 7.30623 7.30623 16.10243 0.001117 0.001117 -0.002354 +In 4.39772 13.1625 13.1625 0.002696 -0.002682 -0.002682 +In 10.2425 7.31631 1.47176 0.001368 -0.000994 -0.001345 +In 7.31631 10.2425 1.47176 -0.000994 0.001368 -0.001345 +In 10.2425 1.47176 7.31631 0.001368 -0.001345 -0.000994 +In 7.31631 1.47176 10.2425 -0.000994 -0.001345 0.001368 +In 1.47176 10.2425 7.31631 -0.001345 0.001368 -0.000994 +In 1.47176 7.31631 10.2425 -0.001345 -0.000994 0.001368 +In 4.39394 4.39394 4.39394 0.001942 0.001942 0.001942 +In 16.09263 13.1644 7.31945 -0.002354 -0.002115 0.000394 +In 13.1644 16.09263 7.31945 -0.002115 -0.002354 0.000394 +In 16.09263 7.31945 13.1644 -0.002354 0.000394 -0.002115 +In 13.1644 7.31945 16.09263 -0.002115 0.000394 -0.002354 +In 7.31945 16.09263 13.1644 0.000394 -0.002354 -0.002115 +In 7.31945 13.1644 16.09263 0.000394 -0.002115 -0.002354 +In 16.07367 10.24602 4.41516 -0.000978 0.000516 0.001653 +In 16.07367 4.41516 10.24602 -0.000978 0.001653 0.000516 +In 10.24602 16.07367 4.41516 0.000516 -0.000978 0.001653 +In 10.24602 4.41516 16.07367 0.000516 0.001653 -0.000978 +In 4.41516 16.07367 10.24602 0.001653 -0.000978 0.000516 +In 4.41516 10.24602 16.07367 0.001653 0.000516 -0.000978 +In 13.17254 10.24661 1.46262 -0.000583 0.000766 0.000478 +In 10.24661 13.17254 1.46262 0.000766 -0.000583 0.000478 +In 13.17254 1.46262 10.24661 -0.000583 0.000478 0.000766 +In 10.24661 1.46262 13.17254 0.000766 0.000478 -0.000583 +In 1.46262 13.17254 10.24661 0.000478 -0.000583 0.000766 +In 1.46262 10.24661 13.17254 0.000478 0.000766 -0.000583 +In 7.3165 4.38977 1.46641 -0.000413 6.4e-5 -0.001031 +In 7.3165 1.46641 4.38977 -0.000413 -0.001031 6.4e-5 +In 4.38977 7.3165 1.46641 6.4e-5 -0.000413 -0.001031 +In 4.38977 1.46641 7.3165 6.4e-5 -0.001031 -0.000413 +In 1.46641 7.3165 4.38977 -0.001031 -0.000413 6.4e-5 +In 1.46641 4.38977 7.3165 -0.001031 6.4e-5 -0.000413 +In 16.11346 13.18407 13.18407 0.001997 0.001219 0.001219 +In 13.18407 16.11346 13.18407 0.001219 0.001997 0.001219 +In 13.18407 13.18407 16.11346 0.001219 0.001219 0.001997 +In 16.10352 4.38571 4.38571 6.0e-6 -0.000317 -0.000317 +In 4.38571 16.10352 4.38571 -0.000317 6.0e-6 -0.000317 +In 4.38571 4.38571 16.10352 -0.000317 -0.000317 6.0e-6 +In 13.16913 4.38852 1.45889 0.00047 0.001154 -0.001323 +In 13.16913 1.45889 4.38852 0.00047 -0.001323 0.001154 +In 4.38852 13.16913 1.45889 0.001154 0.00047 -0.001323 +In 1.45889 13.16913 4.38852 -0.001323 0.00047 0.001154 +In 4.38852 1.45889 13.16913 0.001154 -0.001323 0.00047 +In 1.45889 4.38852 13.16913 -0.001323 0.001154 0.00047 +In 16.08133 16.08133 10.24661 0.001721 0.001721 0.0012 +In 16.08133 10.24661 16.08133 0.001721 0.0012 0.001721 +In 10.24661 16.08133 16.08133 0.0012 0.001721 0.001721 +In 16.1095 7.31589 1.45019 0.000149 -0.001229 -0.003577 +In 16.1095 1.45019 7.31589 0.000149 -0.003577 -0.001229 +In 7.31589 16.1095 1.45019 -0.001229 0.000149 -0.003577 +In 1.45019 16.1095 7.31589 -0.003577 0.000149 -0.001229 +In 7.31589 1.45019 16.1095 -0.001229 -0.003577 0.000149 +In 1.45019 7.31589 16.1095 -0.003577 -0.001229 0.000149 +In 10.24614 1.45365 1.45365 0.000989 -0.002027 -0.002027 +In 1.45365 10.24614 1.45365 -0.002027 0.000989 -0.002027 +In 1.45365 1.45365 10.24614 -0.002027 -0.002027 0.000989 +In 16.09541 16.09541 4.38946 -0.001176 -0.001176 0.001394 +In 16.09541 4.38946 16.09541 -0.001176 0.001394 -0.001176 +In 16.09799 13.16982 1.46777 -0.000217 0.000343 0.002055 +In 4.38946 16.09541 16.09541 0.001394 -0.001176 -0.001176 +In 13.16982 16.09799 1.46777 0.000343 -0.000217 0.002055 +In 16.09799 1.46777 13.16982 -0.000217 0.002055 0.000343 +In 13.16982 1.46777 16.09799 0.000343 0.002055 -0.000217 +In 1.46777 16.09799 13.16982 0.002055 -0.000217 0.000343 +In 1.46777 13.16982 16.09799 0.002055 0.000343 -0.000217 +In 4.38806 1.46485 1.46485 0.000801 -0.000547 -0.000547 +In 1.46485 4.38806 1.46485 -0.000547 0.000801 -0.000547 +In 1.46485 1.46485 4.38806 -0.000547 -0.000547 0.000801 +In 16.10164 16.10164 16.10164 0.002205 0.002205 0.002205 +In 16.09806 1.46388 1.46388 -0.00015 -0.000336 -0.000336 +In 1.46388 16.09806 1.46388 -0.000336 -0.00015 -0.000336 +In 1.46388 1.46388 16.09806 -0.000336 -0.000336 -0.00015 +P 10.31419 10.31419 10.31419 -0.004016 -0.004016 -0.004016 +P 11.60573 11.60573 8.97576 0.009206 0.009206 0.004387 +P 11.60573 8.97576 11.60573 0.009206 0.004387 0.009206 +P 8.97576 11.60573 11.60573 0.004387 0.009206 0.009206 +P 11.74696 8.75802 5.78595 0.000341 -0.003019 0.000797 +P 11.74696 5.78595 8.75802 0.000341 0.000797 -0.003019 +P 8.75802 11.74696 5.78595 -0.003019 0.000341 0.000797 +P 8.75802 5.78595 11.74696 -0.003019 0.000797 0.000341 +P 5.78595 11.74696 8.75802 0.000797 0.000341 -0.003019 +P 5.78595 8.75802 11.74696 0.000797 -0.003019 0.000341 +P 8.8059 5.85221 5.85221 0.000428 -0.004605 -0.004605 +P 5.85221 8.8059 5.85221 -0.004605 0.000428 -0.004605 +P 5.85221 5.85221 8.8059 -0.004605 -0.004605 0.000428 +P 14.64533 8.78241 8.78241 0.001053 0.001457 0.001457 +P 8.78241 14.64533 8.78241 0.001457 0.001053 0.001457 +P 8.78241 8.78241 14.64533 0.001457 0.001457 0.001053 +P 8.77807 8.77807 2.93161 -0.000151 -0.000151 -0.006399 +P 8.77807 2.93161 8.77807 -0.000151 -0.006399 -0.000151 +P 2.93161 8.77807 8.77807 -0.006399 -0.000151 -0.000151 +P 14.66159 11.71534 11.71534 0.00018 0.002532 0.002532 +P 11.71534 14.66159 11.71534 0.002532 0.00018 0.002532 +P 11.71534 11.71534 14.66159 0.002532 0.002532 0.00018 +P 14.58347 11.69707 5.90471 -0.000763 -0.001551 0.001966 +P 11.69707 14.58347 5.90471 -0.001551 -0.000763 0.001966 +P 14.58347 5.90471 11.69707 -0.000763 0.001966 -0.001551 +P 11.69707 5.90471 14.58347 -0.001551 0.001966 -0.000763 +P 5.90471 14.58347 11.69707 0.001966 -0.000763 -0.001551 +P 5.90471 11.69707 14.58347 0.001966 -0.001551 -0.000763 +P 14.63906 5.84554 5.84554 0.002266 -0.001323 -0.001323 +P 11.70692 11.70692 2.92287 0.001344 0.001344 -0.00402 +P 11.70692 2.92287 11.70692 0.001344 -0.00402 0.001344 +P 5.84554 14.63906 5.84554 -0.001323 0.002266 -0.001323 +P 5.84554 5.84554 14.63906 -0.001323 -0.001323 0.002266 +P 2.92287 11.70692 11.70692 -0.00402 0.001344 0.001344 +P 11.7104 5.84823 2.92418 0.00133 -0.000658 -0.002155 +P 11.7104 2.92418 5.84823 0.00133 -0.002155 -0.000658 +P 5.84823 11.7104 2.92418 -0.000658 0.00133 -0.002155 +P 2.92418 11.7104 5.84823 -0.002155 0.00133 -0.000658 +P 5.84823 2.92418 11.7104 -0.000658 -0.002155 0.00133 +P 2.92418 5.84823 11.7104 -0.002155 -0.000658 0.00133 +P 5.86118 5.86118 2.93366 -0.001709 -0.001709 -0.005779 +P 5.86118 2.93366 5.86118 -0.001709 -0.005779 -0.001709 +P 2.93366 5.86118 5.86118 -0.005779 -0.001709 -0.001709 +P 14.60994 14.60994 8.7837 0.00255 0.00255 0.000835 +P 14.60994 8.7837 14.60994 0.00255 0.000835 0.00255 +P 8.7837 14.60994 14.60994 0.000835 0.00255 0.00255 +P 14.66063 8.78833 2.90126 0.004119 0.001672 -0.004556 +P 14.66063 2.90126 8.78833 0.004119 -0.004556 0.001672 +P 8.78833 14.66063 2.90126 0.001672 0.004119 -0.004556 +P 8.78833 2.90126 14.66063 0.001672 -0.004556 0.004119 +P 2.90126 14.66063 8.78833 -0.004556 0.004119 0.001672 +P 2.90126 8.78833 14.66063 -0.004556 0.001672 0.004119 +P 8.78378 2.915 2.915 -0.000689 -0.004247 -0.004247 +P 2.915 8.78378 2.915 -0.004247 -0.000689 -0.004247 +P 2.915 2.915 8.78378 -0.004247 -0.004247 -0.000689 +P 0.00432 11.70812 8.77804 0.000327 0.000596 0.000397 +P 0.00432 8.77804 11.70812 0.000327 0.000397 0.000596 +P 11.70812 0.00432 8.77804 0.000596 0.000327 0.000397 +P 8.77804 0.00432 11.70812 0.000397 0.000327 0.000596 +P 11.70812 8.77804 0.00432 0.000596 0.000397 0.000327 +P 8.77804 11.70812 0.00432 0.000397 0.000596 0.000327 +P 17.56061 8.78334 5.85509 -0.000275 -0.00023 0.000204 +P 17.56061 5.85509 8.78334 -0.000275 0.000204 -0.00023 +P 8.78334 17.56061 5.85509 -0.00023 -0.000275 0.000204 +P 5.85509 17.56061 8.78334 0.000204 -0.000275 -0.00023 +P 8.78334 5.85509 17.56061 -0.00023 0.000204 -0.000275 +P 5.85509 8.78334 17.56061 0.000204 -0.00023 -0.000275 +P 14.63829 14.63829 14.63829 0.002541 0.002541 0.002541 +P 14.62794 14.62794 2.93359 -0.001578 -0.001578 0.00195 +P 14.62794 2.93359 14.62794 -0.001578 0.00195 -0.001578 +P 2.93359 14.62794 14.62794 0.00195 -0.001578 -0.001578 +P 14.6326 2.92494 2.92494 -0.00098 -0.000284 -0.000284 +P 2.92494 14.6326 2.92494 -0.000284 -0.00098 -0.000284 +P 2.92494 2.92494 14.6326 -0.000284 -0.000284 -0.00098 +P 2.92885 2.92885 2.92885 0.000419 0.000419 0.000419 +P 0.00022 14.63709 11.70822 0.002089 0.001279 -0.00045 +P 0.00022 11.70822 14.63709 0.002089 -0.00045 0.001279 +P 14.63709 0.00022 11.70822 0.001279 0.002089 -0.00045 +P 14.63709 11.70822 0.00022 0.001279 -0.00045 0.002089 +P 11.70822 0.00022 14.63709 -0.00045 0.002089 0.001279 +P 11.70822 14.63709 0.00022 -0.00045 0.001279 0.002089 +P 17.55424 14.63084 5.85558 -0.001634 -0.001183 0.00198 +P 14.63084 17.55424 5.85558 -0.001183 -0.001634 0.00198 +P 17.55424 5.85558 14.63084 -0.001634 0.00198 -0.001183 +P 14.63084 5.85558 17.55424 -0.001183 0.00198 -0.001634 +P 17.54772 11.70329 2.93795 0.000249 -0.000873 0.000462 +P 5.85558 17.55424 14.63084 0.00198 -0.001634 -0.001183 +P 5.85558 14.63084 17.55424 0.00198 -0.001183 -0.001634 +P 11.70329 17.54772 2.93795 -0.000873 0.000249 0.000462 +P 17.54772 2.93795 11.70329 0.000249 0.000462 -0.000873 +P 11.70329 2.93795 17.54772 -0.000873 0.000462 0.000249 +P 0.0018 5.85294 2.9237 -0.00145 0.001334 -0.001195 +P 2.93795 17.54772 11.70329 0.000462 0.000249 -0.000873 +P 0.0018 2.9237 5.85294 -0.00145 -0.001195 0.001334 +P 2.93795 11.70329 17.54772 0.000462 -0.000873 0.000249 +P 5.85294 0.0018 2.9237 0.001334 -0.00145 -0.001195 +P 2.9237 0.0018 5.85294 -0.001195 -0.00145 0.001334 +P 5.85294 2.9237 0.0018 0.001334 -0.001195 -0.00145 +P 2.9237 5.85294 0.0018 -0.001195 0.001334 -0.00145 +P 17.5471 17.5471 8.78891 2.0e-6 2.0e-6 -0.000391 +P 17.5471 8.78891 17.5471 2.0e-6 -0.000391 2.0e-6 +P 8.78891 17.5471 17.5471 -0.000391 2.0e-6 2.0e-6 +P 0.00118 0.00118 14.63257 0.000527 0.000527 -0.001356 +P 0.00118 14.63257 0.00118 0.000527 -0.001356 0.000527 +P 14.63257 0.00118 0.00118 -0.001356 0.000527 0.000527 +P 17.56009 17.56009 2.92725 -0.000794 -0.000794 0.000633 +P 17.56009 2.92725 17.56009 -0.000794 0.000633 -0.000794 +P 2.92725 17.56009 17.56009 0.000633 -0.000794 -0.000794 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75249328 stress="-9.0154 0.09378 0.09378 0.09378 -9.0154 0.09378 0.09378 0.09378 -9.0154" pbc="T T T" +In 8.86698 8.86698 8.86698 -0.004221 -0.004221 -0.004221 +In 10.33363 7.29543 7.29543 -0.00312 -0.001646 -0.001646 +In 7.29543 10.33363 7.29543 -0.001646 -0.00312 -0.001646 +In 7.29543 7.29543 10.33363 -0.001646 -0.001646 -0.00312 +In 13.11329 10.18245 7.34809 -0.001162 0.004932 0.003665 +In 13.11329 7.34809 10.18245 -0.001162 0.003665 0.004932 +In 10.18245 13.11329 7.34809 0.004932 -0.001162 0.003665 +In 10.18245 7.34809 13.11329 0.004932 0.003665 -0.001162 +In 7.34809 13.11329 10.18245 0.003665 -0.001162 0.004932 +In 7.34809 10.18245 13.11329 0.003665 0.004932 -0.001162 +In 10.24314 10.24314 4.38898 0.00144 0.00144 -0.001356 +In 10.24314 4.38898 10.24314 0.00144 -0.001356 0.00144 +In 4.38898 10.24314 10.24314 -0.001356 0.00144 0.00144 +In 7.32245 7.32245 4.4167 -0.001872 -0.001872 -0.004991 +In 7.32245 4.4167 7.32245 -0.001872 -0.004991 -0.001872 +In 4.4167 7.32245 7.32245 -0.004991 -0.001872 -0.001872 +In 13.17013 13.17013 10.29141 0.013321 0.013321 0.013326 +In 13.17013 10.29141 13.17013 0.013321 0.013326 0.013321 +In 10.29141 13.17013 13.17013 0.013326 0.013321 0.013321 +In 13.21339 7.31292 4.34605 -0.00096 0.003553 0.001571 +In 13.21339 4.34605 7.31292 -0.00096 0.001571 0.003553 +In 7.31292 13.21339 4.34605 0.003553 -0.00096 0.001571 +In 4.34605 13.21339 7.31292 0.001571 -0.00096 0.003553 +In 7.31292 4.34605 13.21339 0.003553 0.001571 -0.00096 +In 4.34605 7.31292 13.21339 0.001571 0.003553 -0.00096 +In 10.23693 4.38473 4.38473 0.003152 -0.004687 -0.004687 +In 4.38473 10.23693 4.38473 -0.004687 0.003152 -0.004687 +In 4.38473 4.38473 10.23693 -0.004687 -0.004687 0.003152 +In 16.11312 10.24482 10.24482 -0.002493 0.002785 0.002785 +In 10.24482 16.11312 10.24482 0.002785 -0.002493 0.002785 +In 10.24482 10.24482 16.11312 0.002785 0.002785 -0.002493 +In 16.10241 7.30615 7.30615 -0.004092 0.003828 0.003828 +In 13.16235 13.16235 4.39782 -0.002741 -0.002741 0.004075 +In 13.16235 4.39782 13.16235 -0.002741 0.004075 -0.002741 +In 7.30615 16.10241 7.30615 0.003828 -0.004092 0.003828 +In 7.30615 7.30615 16.10241 0.003828 0.003828 -0.004092 +In 4.39782 13.16235 13.16235 0.004075 -0.002741 -0.002741 +In 10.24253 7.3162 1.47178 0.002175 -8.4e-5 -0.002944 +In 7.3162 10.24253 1.47178 -8.4e-5 0.002175 -0.002944 +In 10.24253 1.47178 7.3162 0.002175 -0.002944 -8.4e-5 +In 7.3162 1.47178 10.24253 -8.4e-5 -0.002944 0.002175 +In 1.47178 10.24253 7.3162 -0.002944 0.002175 -8.4e-5 +In 1.47178 7.3162 10.24253 -0.002944 -8.4e-5 0.002175 +In 4.39406 4.39406 4.39406 0.002015 0.002015 0.002015 +In 16.0924 13.1642 7.31938 -0.001443 -0.001168 0.002601 +In 13.1642 16.0924 7.31938 -0.001168 -0.001443 0.002601 +In 16.0924 7.31938 13.1642 -0.001443 0.002601 -0.001168 +In 13.1642 7.31938 16.0924 -0.001168 0.002601 -0.001443 +In 7.31938 16.0924 13.1642 0.002601 -0.001443 -0.001168 +In 7.31938 13.1642 16.0924 0.002601 -0.001168 -0.001443 +In 16.07368 10.24588 4.41509 -0.001916 0.003015 0.003811 +In 16.07368 4.41509 10.24588 -0.001916 0.003811 0.003015 +In 10.24588 16.07368 4.41509 0.003015 -0.001916 0.003811 +In 10.24588 4.41509 16.07368 0.003015 0.003811 -0.001916 +In 4.41509 16.07368 10.24588 0.003811 -0.001916 0.003015 +In 4.41509 10.24588 16.07368 0.003811 0.003015 -0.001916 +In 13.17252 10.24671 1.46285 -0.00031 -0.000802 -0.002832 +In 10.24671 13.17252 1.46285 -0.000802 -0.00031 -0.002832 +In 13.17252 1.46285 10.24671 -0.00031 -0.002832 -0.000802 +In 10.24671 1.46285 13.17252 -0.000802 -0.002832 -0.00031 +In 1.46285 13.17252 10.24671 -0.002832 -0.00031 -0.000802 +In 1.46285 10.24671 13.17252 -0.002832 -0.000802 -0.00031 +In 7.31643 4.38978 1.46648 0.001477 -0.00045 -0.003249 +In 7.31643 1.46648 4.38978 0.001477 -0.003249 -0.00045 +In 4.38978 7.31643 1.46648 -0.00045 0.001477 -0.003249 +In 4.38978 1.46648 7.31643 -0.00045 -0.003249 0.001477 +In 1.46648 7.31643 4.38978 -0.003249 0.001477 -0.00045 +In 1.46648 4.38978 7.31643 -0.003249 -0.00045 0.001477 +In 16.11378 13.18434 13.18434 -0.000829 -0.001732 -0.001732 +In 13.18434 16.11378 13.18434 -0.001732 -0.000829 -0.001732 +In 13.18434 13.18434 16.11378 -0.001732 -0.001732 -0.000829 +In 16.10349 4.38566 4.38566 0.000331 -0.000179 -0.000179 +In 4.38566 16.10349 4.38566 -0.000179 0.000331 -0.000179 +In 4.38566 4.38566 16.10349 -0.000179 -0.000179 0.000331 +In 13.16919 4.38857 1.45883 -0.000121 0.00121 -0.002043 +In 13.16919 1.45883 4.38857 -0.000121 -0.002043 0.00121 +In 4.38857 13.16919 1.45883 0.00121 -0.000121 -0.002043 +In 1.45883 13.16919 4.38857 -0.002043 -0.000121 0.00121 +In 4.38857 1.45883 13.16919 0.00121 -0.002043 -0.000121 +In 1.45883 4.38857 13.16919 -0.002043 0.00121 -0.000121 +In 16.0815 16.0815 10.24674 0.000826 0.000826 -7.4e-5 +In 16.0815 10.24674 16.0815 0.000826 -7.4e-5 0.000826 +In 10.24674 16.0815 16.0815 -7.4e-5 0.000826 0.000826 +In 16.10939 7.31589 1.4501 0.001509 -0.001448 -0.005516 +In 16.10939 1.4501 7.31589 0.001509 -0.005516 -0.001448 +In 7.31589 16.10939 1.4501 -0.001448 0.001509 -0.005516 +In 1.4501 16.10939 7.31589 -0.005516 0.001509 -0.001448 +In 7.31589 1.4501 16.10939 -0.001448 -0.005516 0.001509 +In 1.4501 7.31589 16.10939 -0.005516 -0.001448 0.001509 +In 10.24611 1.45364 1.45364 0.002439 -0.003592 -0.003592 +In 1.45364 10.24611 1.45364 -0.003592 0.002439 -0.003592 +In 1.45364 1.45364 10.24611 -0.003592 -0.003592 0.002439 +In 16.09531 16.09531 4.38951 -0.001088 -0.001088 0.001999 +In 16.09531 4.38951 16.09531 -0.001088 0.001999 -0.001088 +In 16.098 13.16988 1.46798 -0.000399 -0.000521 0.001119 +In 4.38951 16.09531 16.09531 0.001999 -0.001088 -0.001088 +In 13.16988 16.098 1.46798 -0.000521 -0.000399 0.001119 +In 16.098 1.46798 13.16988 -0.000399 0.001119 -0.000521 +In 13.16988 1.46798 16.098 -0.000521 0.001119 -0.000399 +In 1.46798 16.098 13.16988 0.001119 -0.000399 -0.000521 +In 1.46798 13.16988 16.098 0.001119 -0.000521 -0.000399 +In 4.3881 1.46484 1.46484 0.001092 -0.001116 -0.001116 +In 1.46484 4.3881 1.46484 -0.001116 0.001092 -0.001116 +In 1.46484 1.46484 4.3881 -0.001116 -0.001116 0.001092 +In 16.10183 16.10183 16.10183 0.001542 0.001542 0.001542 +In 16.09803 1.46387 1.46387 -0.000437 -0.000629 -0.000629 +In 1.46387 16.09803 1.46387 -0.000629 -0.000437 -0.000629 +In 1.46387 1.46387 16.09803 -0.000629 -0.000629 -0.000437 +P 10.31422 10.31422 10.31422 0.008157 0.008157 0.008157 +P 11.60713 11.60713 8.97638 -0.003382 -0.003382 0.000348 +P 11.60713 8.97638 11.60713 -0.003382 0.000348 -0.003382 +P 8.97638 11.60713 11.60713 0.000348 -0.003382 -0.003382 +P 11.74751 8.75875 5.78571 0.000212 -0.012515 -0.003569 +P 11.74751 5.78571 8.75875 0.000212 -0.003569 -0.012515 +P 8.75875 11.74751 5.78571 -0.012515 0.000212 -0.003569 +P 8.75875 5.78571 11.74751 -0.012515 -0.003569 0.000212 +P 5.78571 11.74751 8.75875 -0.003569 0.000212 -0.012515 +P 5.78571 8.75875 11.74751 -0.003569 -0.012515 0.000212 +P 8.80512 5.85111 5.85111 0.008085 0.001636 0.001636 +P 5.85111 8.80512 5.85111 0.001636 0.008085 0.001636 +P 5.85111 5.85111 8.80512 0.001636 0.001636 0.008085 +P 14.64503 8.78264 8.78264 0.005533 -0.00111 -0.00111 +P 8.78264 14.64503 8.78264 -0.00111 0.005533 -0.00111 +P 8.78264 8.78264 14.64503 -0.00111 -0.00111 0.005533 +P 8.77805 8.77805 2.93119 -0.000167 -0.000167 -0.005324 +P 8.77805 2.93119 8.77805 -0.000167 -0.005324 -0.000167 +P 2.93119 8.77805 8.77805 -0.005324 -0.000167 -0.000167 +P 14.66127 11.71539 11.71539 0.005991 0.004634 0.004634 +P 11.71539 14.66127 11.71539 0.004634 0.005991 0.004634 +P 11.71539 11.71539 14.66127 0.004634 0.004634 0.005991 +P 14.58329 11.69701 5.9051 0.000732 -0.002628 -0.00285 +P 11.69701 14.58329 5.9051 -0.002628 0.000732 -0.00285 +P 14.58329 5.9051 11.69701 0.000732 -0.00285 -0.002628 +P 11.69701 5.9051 14.58329 -0.002628 -0.00285 0.000732 +P 5.9051 14.58329 11.69701 -0.00285 0.000732 -0.002628 +P 5.9051 11.69701 14.58329 -0.00285 -0.002628 0.000732 +P 14.63895 5.84556 5.84556 0.00608 -0.002675 -0.002675 +P 11.7069 11.7069 2.92258 0.002705 0.002705 -0.002297 +P 11.7069 2.92258 11.7069 0.002705 -0.002297 0.002705 +P 5.84556 14.63895 5.84556 -0.002675 0.00608 -0.002675 +P 5.84556 5.84556 14.63895 -0.002675 -0.002675 0.00608 +P 2.92258 11.7069 11.7069 -0.002297 0.002705 0.002705 +P 11.71043 5.84824 2.92417 0.001828 -0.001601 -0.004001 +P 11.71043 2.92417 5.84824 0.001828 -0.004001 -0.001601 +P 5.84824 11.71043 2.92417 -0.001601 0.001828 -0.004001 +P 2.92417 11.71043 5.84824 -0.004001 0.001828 -0.001601 +P 5.84824 2.92417 11.71043 -0.001601 -0.004001 0.001828 +P 2.92417 5.84824 11.71043 -0.004001 -0.001601 0.001828 +P 5.86127 5.86127 2.93332 -0.004602 -0.004602 -0.005106 +P 5.86127 2.93332 5.86127 -0.004602 -0.005106 -0.004602 +P 2.93332 5.86127 5.86127 -0.005106 -0.004602 -0.004602 +P 14.60993 14.60993 8.78392 0.005394 0.005394 -0.001865 +P 14.60993 8.78392 14.60993 0.005394 -0.001865 0.005394 +P 8.78392 14.60993 14.60993 -0.001865 0.005394 0.005394 +P 14.66091 8.78831 2.90105 0.003608 0.003149 -0.004988 +P 14.66091 2.90105 8.78831 0.003608 -0.004988 0.003149 +P 8.78831 14.66091 2.90105 0.003149 0.003608 -0.004988 +P 8.78831 2.90105 14.66091 0.003149 -0.004988 0.003608 +P 2.90105 14.66091 8.78831 -0.004988 0.003608 0.003149 +P 2.90105 8.78831 14.66091 -0.004988 0.003149 0.003608 +P 8.78398 2.91473 2.91473 -0.004029 -0.00386 -0.00386 +P 2.91473 8.78398 2.91473 -0.00386 -0.004029 -0.00386 +P 2.91473 2.91473 8.78398 -0.00386 -0.00386 -0.004029 +P 0.00432 11.70806 8.77805 0.001118 0.001846 0.000381 +P 0.00432 8.77805 11.70806 0.001118 0.000381 0.001846 +P 11.70806 0.00432 8.77805 0.001846 0.001118 0.000381 +P 8.77805 0.00432 11.70806 0.000381 0.001118 0.001846 +P 11.70806 8.77805 0.00432 0.001846 0.000381 0.001118 +P 8.77805 11.70806 0.00432 0.000381 0.001846 0.001118 +P 17.56052 8.78345 5.85521 0.000826 -0.001969 -0.001365 +P 17.56052 5.85521 8.78345 0.000826 -0.001365 -0.001969 +P 8.78345 17.56052 5.85521 -0.001969 0.000826 -0.001365 +P 5.85521 17.56052 8.78345 -0.001365 0.000826 -0.001969 +P 8.78345 5.85521 17.56052 -0.001969 -0.001365 0.000826 +P 5.85521 8.78345 17.56052 -0.001365 -0.001969 0.000826 +P 14.63843 14.63843 14.63843 0.003232 0.003232 0.003232 +P 14.62781 14.62781 2.93371 -0.001393 -0.001393 0.002346 +P 14.62781 2.93371 14.62781 -0.001393 0.002346 -0.001393 +P 2.93371 14.62781 14.62781 0.002346 -0.001393 -0.001393 +P 14.63244 2.92489 2.92489 0.000186 0.00012 0.00012 +P 2.92489 14.63244 2.92489 0.00012 0.000186 0.00012 +P 2.92489 2.92489 14.63244 0.00012 0.00012 0.000186 +P 2.92888 2.92888 2.92888 0.000823 0.000823 0.000823 +P 0.00032 14.63719 11.70816 0.003209 0.001152 0.000307 +P 0.00032 11.70816 14.63719 0.003209 0.000307 0.001152 +P 14.63719 0.00032 11.70816 0.001152 0.003209 0.000307 +P 14.63719 11.70816 0.00032 0.001152 0.000307 0.003209 +P 11.70816 0.00032 14.63719 0.000307 0.003209 0.001152 +P 11.70816 14.63719 0.00032 0.000307 0.001152 0.003209 +P 17.55411 14.63068 5.85573 -0.001624 -0.0004 0.001199 +P 14.63068 17.55411 5.85573 -0.0004 -0.001624 0.001199 +P 17.55411 5.85573 14.63068 -0.001624 0.001199 -0.0004 +P 14.63068 5.85573 17.55411 -0.0004 0.001199 -0.001624 +P 17.54773 11.70325 2.93799 0.000325 -0.000862 0.000541 +P 5.85573 17.55411 14.63068 0.001199 -0.001624 -0.0004 +P 5.85573 14.63068 17.55411 0.001199 -0.0004 -0.001624 +P 11.70325 17.54773 2.93799 -0.000862 0.000325 0.000541 +P 17.54773 2.93799 11.70325 0.000325 0.000541 -0.000862 +P 11.70325 2.93799 17.54773 -0.000862 0.000541 0.000325 +P 0.00163 5.85311 2.92363 -0.000481 -4.8e-5 -0.000839 +P 2.93799 17.54773 11.70325 0.000541 0.000325 -0.000862 +P 0.00163 2.92363 5.85311 -0.000481 -0.000839 -4.8e-5 +P 2.93799 11.70325 17.54773 0.000541 -0.000862 0.000325 +P 5.85311 0.00163 2.92363 -4.8e-5 -0.000481 -0.000839 +P 2.92363 0.00163 5.85311 -0.000839 -0.000481 -4.8e-5 +P 5.85311 2.92363 0.00163 -4.8e-5 -0.000839 -0.000481 +P 2.92363 5.85311 0.00163 -0.000839 -4.8e-5 -0.000481 +P 17.54713 17.54713 8.78891 -0.000231 -0.000231 -0.000891 +P 17.54713 8.78891 17.54713 -0.000231 -0.000891 -0.000231 +P 8.78891 17.54713 17.54713 -0.000891 -0.000231 -0.000231 +P 0.00119 0.00119 14.63242 0.000996 0.000996 -0.000405 +P 0.00119 14.63242 0.00119 0.000996 -0.000405 0.000996 +P 14.63242 0.00119 0.00119 -0.000405 0.000996 0.000996 +P 17.55997 17.55997 2.92726 -3.2e-5 -3.2e-5 0.000943 +P 17.55997 2.92726 17.55997 -3.2e-5 0.000943 -3.2e-5 +P 2.92726 17.55997 17.55997 0.000943 -3.2e-5 -3.2e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75282468 stress="-9.01769 0.08891 0.08891 0.08891 -9.01769 0.08891 0.08891 0.08891 -9.01769" pbc="T T T" +In 8.86714 8.86714 8.86714 -0.003378 -0.003378 -0.003378 +In 10.33359 7.29517 7.29517 -0.003735 -0.001921 -0.001921 +In 7.29517 10.33359 7.29517 -0.001921 -0.003735 -0.001921 +In 7.29517 7.29517 10.33359 -0.001921 -0.001921 -0.003735 +In 13.11321 10.18288 7.34856 -0.003494 -7.3e-5 0.000283 +In 13.11321 7.34856 10.18288 -0.003494 0.000283 -7.3e-5 +In 10.18288 13.11321 7.34856 -7.3e-5 -0.003494 0.000283 +In 10.18288 7.34856 13.11321 -7.3e-5 0.000283 -0.003494 +In 7.34856 13.11321 10.18288 0.000283 -0.003494 -7.3e-5 +In 7.34856 10.18288 13.11321 0.000283 -7.3e-5 -0.003494 +In 10.24325 10.24325 4.38838 0.000336 0.000336 0.002673 +In 10.24325 4.38838 10.24325 0.000336 0.002673 0.000336 +In 4.38838 10.24325 10.24325 0.002673 0.000336 0.000336 +In 7.32227 7.32227 4.41576 -0.001518 -0.001518 0.00039 +In 7.32227 4.41576 7.32227 -0.001518 0.00039 -0.001518 +In 4.41576 7.32227 7.32227 0.00039 -0.001518 -0.001518 +In 13.17139 13.17139 10.29236 0.008103 0.008103 0.008513 +In 13.17139 10.29236 13.17139 0.008103 0.008513 0.008103 +In 10.29236 13.17139 13.17139 0.008513 0.008103 0.008103 +In 13.21396 7.31276 4.34557 -0.00078 0.003902 0.001497 +In 13.21396 4.34557 7.31276 -0.00078 0.001497 0.003902 +In 7.31276 13.21396 4.34557 0.003902 -0.00078 0.001497 +In 4.34557 13.21396 7.31276 0.001497 -0.00078 0.003902 +In 7.31276 4.34557 13.21396 0.003902 0.001497 -0.00078 +In 4.34557 7.31276 13.21396 0.001497 0.003902 -0.00078 +In 10.23748 4.38389 4.38389 -0.000728 -0.001249 -0.001249 +In 4.38389 10.23748 4.38389 -0.001249 -0.000728 -0.001249 +In 4.38389 4.38389 10.23748 -0.001249 -0.001249 -0.000728 +In 16.11291 10.24506 10.24506 0.000517 0.001634 0.001634 +In 10.24506 16.11291 10.24506 0.001634 0.000517 0.001634 +In 10.24506 10.24506 16.11291 0.001634 0.001634 0.000517 +In 16.10209 7.30637 7.30637 -0.00145 0.001991 0.001991 +In 13.16204 13.16204 4.39819 -0.001106 -0.001106 0.002392 +In 13.16204 4.39819 13.16204 -0.001106 0.002392 -0.001106 +In 7.30637 16.10209 7.30637 0.001991 -0.00145 0.001991 +In 7.30637 7.30637 16.10209 0.001991 0.001991 -0.00145 +In 4.39819 13.16204 13.16204 0.002392 -0.001106 -0.001106 +In 10.24271 7.31612 1.47157 0.001208 -0.000598 -0.003034 +In 7.31612 10.24271 1.47157 -0.000598 0.001208 -0.003034 +In 10.24271 1.47157 7.31612 0.001208 -0.003034 -0.000598 +In 7.31612 1.47157 10.24271 -0.000598 -0.003034 0.001208 +In 1.47157 10.24271 7.31612 -0.003034 0.001208 -0.000598 +In 1.47157 7.31612 10.24271 -0.003034 -0.000598 0.001208 +In 4.39429 4.39429 4.39429 -0.000284 -0.000284 -0.000284 +In 16.09215 13.16398 7.31953 6.1e-5 -0.000878 0.001977 +In 13.16398 16.09215 7.31953 -0.000878 6.1e-5 0.001977 +In 16.09215 7.31953 13.16398 6.1e-5 0.001977 -0.000878 +In 13.16398 7.31953 16.09215 -0.000878 0.001977 6.1e-5 +In 7.31953 16.09215 13.16398 0.001977 6.1e-5 -0.000878 +In 7.31953 13.16398 16.09215 0.001977 -0.000878 6.1e-5 +In 16.07355 10.24601 4.41533 -0.000188 0.001188 0.001835 +In 16.07355 4.41533 10.24601 -0.000188 0.001835 0.001188 +In 10.24601 16.07355 4.41533 0.001188 -0.000188 0.001835 +In 10.24601 4.41533 16.07355 0.001188 0.001835 -0.000188 +In 4.41533 16.07355 10.24601 0.001835 -0.000188 0.001188 +In 4.41533 10.24601 16.07355 0.001835 0.001188 -0.000188 +In 13.17248 10.24672 1.46279 0.001118 -0.001095 -0.002888 +In 10.24672 13.17248 1.46279 -0.001095 0.001118 -0.002888 +In 13.17248 1.46279 10.24672 0.001118 -0.002888 -0.001095 +In 10.24672 1.46279 13.17248 -0.001095 -0.002888 0.001118 +In 1.46279 13.17248 10.24672 -0.002888 0.001118 -0.001095 +In 1.46279 10.24672 13.17248 -0.002888 -0.001095 0.001118 +In 7.3165 4.38975 1.46628 0.001105 -0.002073 -0.003643 +In 7.3165 1.46628 4.38975 0.001105 -0.003643 -0.002073 +In 4.38975 7.3165 1.46628 -0.002073 0.001105 -0.003643 +In 4.38975 1.46628 7.3165 -0.002073 -0.003643 0.001105 +In 1.46628 7.3165 4.38975 -0.003643 0.001105 -0.002073 +In 1.46628 4.38975 7.3165 -0.003643 -0.002073 0.001105 +In 16.11394 13.1844 13.1844 0.001737 0.000899 0.000899 +In 13.1844 16.11394 13.1844 0.000899 0.001737 0.000899 +In 13.1844 13.1844 16.11394 0.000899 0.000899 0.001737 +In 16.10349 4.38562 4.38562 0.001903 -0.001525 -0.001525 +In 4.38562 16.10349 4.38562 -0.001525 0.001903 -0.001525 +In 4.38562 4.38562 16.10349 -0.001525 -0.001525 0.001903 +In 13.16921 4.38869 1.45864 0.000796 -0.000212 -0.00202 +In 13.16921 1.45864 4.38869 0.000796 -0.00202 -0.000212 +In 4.38869 13.16921 1.45864 -0.000212 0.000796 -0.00202 +In 1.45864 13.16921 4.38869 -0.00202 0.000796 -0.000212 +In 4.38869 1.45864 13.16921 -0.000212 -0.00202 0.000796 +In 1.45864 4.38869 13.16921 -0.00202 -0.000212 0.000796 +In 16.08167 16.08167 10.24683 0.001632 0.001632 0.00086 +In 16.08167 10.24683 16.08167 0.001632 0.00086 0.001632 +In 10.24683 16.08167 16.08167 0.00086 0.001632 0.001632 +In 16.10942 7.31578 1.44963 0.001757 -0.001417 -0.003606 +In 16.10942 1.44963 7.31578 0.001757 -0.003606 -0.001417 +In 7.31578 16.10942 1.44963 -0.001417 0.001757 -0.003606 +In 1.44963 16.10942 7.31578 -0.003606 0.001757 -0.001417 +In 7.31578 1.44963 16.10942 -0.001417 -0.003606 0.001757 +In 1.44963 7.31578 16.10942 -0.003606 -0.001417 0.001757 +In 10.24627 1.45336 1.45336 0.001667 -0.002814 -0.002814 +In 1.45336 10.24627 1.45336 -0.002814 0.001667 -0.002814 +In 1.45336 1.45336 10.24627 -0.002814 -0.002814 0.001667 +In 16.09516 16.09516 4.3897 -0.000849 -0.000849 0.001193 +In 16.09516 4.3897 16.09516 -0.000849 0.001193 -0.000849 +In 16.09797 13.16988 1.4682 0.000174 -6.0e-5 0.001579 +In 4.3897 16.09516 16.09516 0.001193 -0.000849 -0.000849 +In 13.16988 16.09797 1.4682 -6.0e-5 0.000174 0.001579 +In 16.09797 1.4682 13.16988 0.000174 0.001579 -6.0e-5 +In 13.16988 1.4682 16.09797 -6.0e-5 0.001579 0.000174 +In 1.4682 16.09797 13.16988 0.001579 0.000174 -6.0e-5 +In 1.4682 13.16988 16.09797 0.001579 -6.0e-5 0.000174 +In 4.38822 1.46475 1.46475 0.000291 -9.7e-5 -9.7e-5 +In 1.46475 4.38822 1.46475 -9.7e-5 0.000291 -9.7e-5 +In 1.46475 1.46475 4.38822 -9.7e-5 -9.7e-5 0.000291 +In 16.10207 16.10207 16.10207 0.00207 0.00207 0.00207 +In 16.09799 1.46382 1.46382 -0.00031 -0.000101 -0.000101 +In 1.46382 16.09799 1.46382 -0.000101 -0.00031 -0.000101 +In 1.46382 1.46382 16.09799 -0.000101 -0.000101 -0.00031 +P 10.31485 10.31485 10.31485 0.004796 0.004796 0.004796 +P 11.6078 11.6078 8.97681 -0.001936 -0.001936 0.004353 +P 11.6078 8.97681 11.6078 -0.001936 0.004353 -0.001936 +P 8.97681 11.6078 11.6078 0.004353 -0.001936 -0.001936 +P 11.74789 8.75831 5.78528 -0.000887 -0.007031 -0.000837 +P 11.74789 5.78528 8.75831 -0.000887 -0.000837 -0.007031 +P 8.75831 11.74789 5.78528 -0.007031 -0.000887 -0.000837 +P 8.75831 5.78528 11.74789 -0.007031 -0.000837 -0.000887 +P 5.78528 11.74789 8.75831 -0.000837 -0.000887 -0.007031 +P 5.78528 8.75831 11.74789 -0.000837 -0.007031 -0.000887 +P 8.80521 5.85051 5.85051 0.006265 0.001411 0.001411 +P 5.85051 8.80521 5.85051 0.001411 0.006265 0.001411 +P 5.85051 5.85051 8.80521 0.001411 0.001411 0.006265 +P 14.64524 8.7827 8.7827 0.002409 0.000814 0.000814 +P 8.7827 14.64524 8.7827 0.000814 0.002409 0.000814 +P 8.7827 8.7827 14.64524 0.000814 0.000814 0.002409 +P 8.77803 8.77803 2.93051 0.000538 0.000538 -0.003102 +P 8.77803 2.93051 8.77803 0.000538 -0.003102 0.000538 +P 2.93051 8.77803 8.77803 -0.003102 0.000538 0.000538 +P 14.66151 11.71578 11.71578 0.007458 0.0037 0.0037 +P 11.71578 14.66151 11.71578 0.0037 0.007458 0.0037 +P 11.71578 11.71578 14.66151 0.0037 0.0037 0.007458 +P 14.58323 11.69677 5.90514 4.1e-5 -0.000694 -0.001534 +P 11.69677 14.58323 5.90514 -0.000694 4.1e-5 -0.001534 +P 14.58323 5.90514 11.69677 4.1e-5 -0.001534 -0.000694 +P 11.69677 5.90514 14.58323 -0.000694 -0.001534 4.1e-5 +P 5.90514 14.58323 11.69677 -0.001534 4.1e-5 -0.000694 +P 5.90514 11.69677 14.58323 -0.001534 -0.000694 4.1e-5 +P 14.63933 5.84537 5.84537 0.004072 -0.00106 -0.00106 +P 11.70709 11.70709 2.92222 0.001717 0.001717 -0.00087 +P 11.70709 2.92222 11.70709 0.001717 -0.00087 0.001717 +P 5.84537 14.63933 5.84537 -0.00106 0.004072 -0.00106 +P 5.84537 5.84537 14.63933 -0.00106 -0.00106 0.004072 +P 2.92222 11.70709 11.70709 -0.00087 0.001717 0.001717 +P 11.71059 5.84812 2.92387 0.002172 -0.000341 -0.003173 +P 11.71059 2.92387 5.84812 0.002172 -0.003173 -0.000341 +P 5.84812 11.71059 2.92387 -0.000341 0.002172 -0.003173 +P 2.92387 11.71059 5.84812 -0.003173 0.002172 -0.000341 +P 5.84812 2.92387 11.71059 -0.000341 -0.003173 0.002172 +P 2.92387 5.84812 11.71059 -0.003173 -0.000341 0.002172 +P 5.86099 5.86099 2.93272 -0.003805 -0.003805 -0.00344 +P 5.86099 2.93272 5.86099 -0.003805 -0.00344 -0.003805 +P 2.93272 5.86099 5.86099 -0.00344 -0.003805 -0.003805 +P 14.61032 14.61032 8.78393 0.0049 0.0049 -0.001987 +P 14.61032 8.78393 14.61032 0.0049 -0.001987 0.0049 +P 8.78393 14.61032 14.61032 -0.001987 0.0049 0.0049 +P 14.66137 8.78854 2.90053 0.001895 0.002032 -0.002505 +P 14.66137 2.90053 8.78854 0.001895 -0.002505 0.002032 +P 8.78854 14.66137 2.90053 0.002032 0.001895 -0.002505 +P 8.78854 2.90053 14.66137 0.002032 -0.002505 0.001895 +P 2.90053 14.66137 8.78854 -0.002505 0.001895 0.002032 +P 2.90053 8.78854 14.66137 -0.002505 0.002032 0.001895 +P 8.78382 2.91427 2.91427 -0.003037 -0.003001 -0.003001 +P 2.91427 8.78382 2.91427 -0.003001 -0.003037 -0.003001 +P 2.91427 2.91427 8.78382 -0.003001 -0.003001 -0.003037 +P 0.0044 11.70816 8.77808 -0.001308 0.001112 0.001351 +P 0.0044 8.77808 11.70816 -0.001308 0.001351 0.001112 +P 11.70816 0.0044 8.77808 0.001112 -0.001308 0.001351 +P 8.77808 0.0044 11.70816 0.001351 -0.001308 0.001112 +P 11.70816 8.77808 0.0044 0.001112 0.001351 -0.001308 +P 8.77808 11.70816 0.0044 0.001351 0.001112 -0.001308 +P 17.56052 8.78338 5.85518 -0.000953 -0.000923 -0.000299 +P 17.56052 5.85518 8.78338 -0.000953 -0.000299 -0.000923 +P 8.78338 17.56052 5.85518 -0.000923 -0.000953 -0.000299 +P 5.85518 17.56052 8.78338 -0.000299 -0.000953 -0.000923 +P 8.78338 5.85518 17.56052 -0.000923 -0.000299 -0.000953 +P 5.85518 8.78338 17.56052 -0.000299 -0.000923 -0.000953 +P 14.63877 14.63877 14.63877 0.001239 0.001239 0.001239 +P 14.62763 14.62763 2.93397 -0.001514 -0.001514 0.0027 +P 14.62763 2.93397 14.62763 -0.001514 0.0027 -0.001514 +P 2.93397 14.62763 14.62763 0.0027 -0.001514 -0.001514 +P 14.63235 2.92487 2.92487 0.00017 9.0e-5 9.0e-5 +P 2.92487 14.63235 2.92487 9.0e-5 0.00017 9.0e-5 +P 2.92487 2.92487 14.63235 9.0e-5 9.0e-5 0.00017 +P 2.92895 2.92895 2.92895 0.000542 0.000542 0.000542 +P 0.00062 14.63735 11.70814 0.000662 0.000238 0.000913 +P 0.00062 11.70814 14.63735 0.000662 0.000913 0.000238 +P 14.63735 0.00062 11.70814 0.000238 0.000662 0.000913 +P 14.63735 11.70814 0.00062 0.000238 0.000913 0.000662 +P 11.70814 0.00062 14.63735 0.000913 0.000662 0.000238 +P 11.70814 14.63735 0.00062 0.000913 0.000238 0.000662 +P 17.55391 14.63055 5.85591 -0.002539 -0.000871 0.000537 +P 14.63055 17.55391 5.85591 -0.000871 -0.002539 0.000537 +P 17.55391 5.85591 14.63055 -0.002539 0.000537 -0.000871 +P 14.63055 5.85591 17.55391 -0.000871 0.000537 -0.002539 +P 17.54777 11.70317 2.93806 -0.000696 -5.8e-5 0.000925 +P 5.85591 17.55391 14.63055 0.000537 -0.002539 -0.000871 +P 5.85591 14.63055 17.55391 0.000537 -0.000871 -0.002539 +P 11.70317 17.54777 2.93806 -5.8e-5 -0.000696 0.000925 +P 17.54777 2.93806 11.70317 -0.000696 0.000925 -5.8e-5 +P 11.70317 2.93806 17.54777 -5.8e-5 0.000925 -0.000696 +P 0.00149 5.85322 2.92352 -0.000607 -0.000729 -0.001018 +P 2.93806 17.54777 11.70317 0.000925 -0.000696 -5.8e-5 +P 0.00149 2.92352 5.85322 -0.000607 -0.001018 -0.000729 +P 2.93806 11.70317 17.54777 0.000925 -5.8e-5 -0.000696 +P 5.85322 0.00149 2.92352 -0.000729 -0.000607 -0.001018 +P 2.92352 0.00149 5.85322 -0.001018 -0.000607 -0.000729 +P 5.85322 2.92352 0.00149 -0.000729 -0.001018 -0.000607 +P 2.92352 5.85322 0.00149 -0.001018 -0.000729 -0.000607 +P 17.54714 17.54714 8.78884 -0.000878 -0.000878 0.000187 +P 17.54714 8.78884 17.54714 -0.000878 0.000187 -0.000878 +P 8.78884 17.54714 17.54714 0.000187 -0.000878 -0.000878 +P 0.00127 0.00127 14.63228 0.000509 0.000509 -0.000383 +P 0.00127 14.63228 0.00127 0.000509 -0.000383 0.000509 +P 14.63228 0.00127 0.00127 -0.000383 0.000509 0.000509 +P 17.55989 17.55989 2.92734 -0.000435 -0.000435 0.000789 +P 17.55989 2.92734 17.55989 -0.000435 0.000789 -0.000435 +P 2.92734 17.55989 17.55989 0.000789 -0.000435 -0.000435 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75291859 stress="-9.01868 0.08347 0.08347 0.08347 -9.01868 0.08347 0.08347 0.08347 -9.01868" pbc="T T T" +In 8.86733 8.86733 8.86733 -0.002305 -0.002305 -0.002305 +In 10.33354 7.29484 7.29484 -0.004208 -0.002226 -0.002226 +In 7.29484 10.33354 7.29484 -0.002226 -0.004208 -0.002226 +In 7.29484 7.29484 10.33354 -0.002226 -0.002226 -0.004208 +In 13.11312 10.18338 7.34911 -0.006144 -0.006193 -0.003677 +In 13.11312 7.34911 10.18338 -0.006144 -0.003677 -0.006193 +In 10.18338 13.11312 7.34911 -0.006193 -0.006144 -0.003677 +In 10.18338 7.34911 13.11312 -0.006193 -0.003677 -0.006144 +In 7.34911 13.11312 10.18338 -0.003677 -0.006144 -0.006193 +In 7.34911 10.18338 13.11312 -0.003677 -0.006193 -0.006144 +In 10.24339 10.24339 4.38766 -0.001092 -0.001092 0.007385 +In 10.24339 4.38766 10.24339 -0.001092 0.007385 -0.001092 +In 4.38766 10.24339 10.24339 0.007385 -0.001092 -0.001092 +In 7.32204 7.32204 4.41464 -0.001065 -0.001065 0.00668 +In 7.32204 4.41464 7.32204 -0.001065 0.00668 -0.001065 +In 4.41464 7.32204 7.32204 0.00668 -0.001065 -0.001065 +In 13.1729 13.1729 10.29349 0.001952 0.001952 0.002469 +In 13.1729 10.29349 13.1729 0.001952 0.002469 0.001952 +In 10.29349 13.1729 13.1729 0.002469 0.001952 0.001952 +In 13.21464 7.31258 4.34499 -0.000738 0.004376 0.001575 +In 13.21464 4.34499 7.31258 -0.000738 0.001575 0.004376 +In 7.31258 13.21464 4.34499 0.004376 -0.000738 0.001575 +In 4.34499 13.21464 7.31258 0.001575 -0.000738 0.004376 +In 7.31258 4.34499 13.21464 0.004376 0.001575 -0.000738 +In 4.34499 7.31258 13.21464 0.001575 0.004376 -0.000738 +In 10.23814 4.38289 4.38289 -0.005069 0.002355 0.002355 +In 4.38289 10.23814 4.38289 0.002355 -0.005069 0.002355 +In 4.38289 4.38289 10.23814 0.002355 0.002355 -0.005069 +In 16.11266 10.24536 10.24536 0.004093 0.000339 0.000339 +In 10.24536 16.11266 10.24536 0.000339 0.004093 0.000339 +In 10.24536 10.24536 16.11266 0.000339 0.000339 0.004093 +In 16.10171 7.30665 7.30665 0.002008 -0.000599 -0.000599 +In 13.16167 13.16167 4.39864 0.000769 0.000769 0.000381 +In 13.16167 4.39864 13.16167 0.000769 0.000381 0.000769 +In 7.30665 16.10171 7.30665 -0.000599 0.002008 -0.000599 +In 7.30665 7.30665 16.10171 -0.000599 -0.000599 0.002008 +In 4.39864 13.16167 13.16167 0.000381 0.000769 0.000769 +In 10.24293 7.31602 1.47132 -3.7e-5 -0.00133 -0.00296 +In 7.31602 10.24293 1.47132 -0.00133 -3.7e-5 -0.00296 +In 10.24293 1.47132 7.31602 -3.7e-5 -0.00296 -0.00133 +In 7.31602 1.47132 10.24293 -0.00133 -0.00296 -3.7e-5 +In 1.47132 10.24293 7.31602 -0.00296 -3.7e-5 -0.00133 +In 1.47132 7.31602 10.24293 -0.00296 -0.00133 -3.7e-5 +In 4.39457 4.39457 4.39457 -0.002873 -0.002873 -0.002873 +In 16.09184 13.16372 7.31971 0.001961 -0.000473 0.001025 +In 13.16372 16.09184 7.31971 -0.000473 0.001961 0.001025 +In 16.09184 7.31971 13.16372 0.001961 0.001025 -0.000473 +In 13.16372 7.31971 16.09184 -0.000473 0.001025 0.001961 +In 7.31971 16.09184 13.16372 0.001025 0.001961 -0.000473 +In 7.31971 13.16372 16.09184 0.001025 -0.000473 0.001961 +In 16.07339 10.24617 4.41562 0.002 -0.001234 -0.000706 +In 16.07339 4.41562 10.24617 0.002 -0.000706 -0.001234 +In 10.24617 16.07339 4.41562 -0.001234 0.002 -0.000706 +In 10.24617 4.41562 16.07339 -0.001234 -0.000706 0.002 +In 4.41562 16.07339 10.24617 -0.000706 0.002 -0.001234 +In 4.41562 10.24617 16.07339 -0.000706 -0.001234 0.002 +In 13.17244 10.24672 1.46271 0.002761 -0.001391 -0.002808 +In 10.24672 13.17244 1.46271 -0.001391 0.002761 -0.002808 +In 13.17244 1.46271 10.24672 0.002761 -0.002808 -0.001391 +In 10.24672 1.46271 13.17244 -0.001391 -0.002808 0.002761 +In 1.46271 13.17244 10.24672 -0.002808 0.002761 -0.001391 +In 1.46271 10.24672 13.17244 -0.002808 -0.001391 0.002761 +In 7.31658 4.38972 1.46604 0.000614 -0.003998 -0.00419 +In 7.31658 1.46604 4.38972 0.000614 -0.00419 -0.003998 +In 4.38972 7.31658 1.46604 -0.003998 0.000614 -0.00419 +In 4.38972 1.46604 7.31658 -0.003998 -0.00419 0.000614 +In 1.46604 7.31658 4.38972 -0.00419 0.000614 -0.003998 +In 1.46604 4.38972 7.31658 -0.00419 -0.003998 0.000614 +In 16.11412 13.18447 13.18447 0.005157 0.004277 0.004277 +In 13.18447 16.11412 13.18447 0.004277 0.005157 0.004277 +In 13.18447 13.18447 16.11412 0.004277 0.004277 0.005157 +In 16.10349 4.38556 4.38556 0.003793 -0.00307 -0.00307 +In 4.38556 16.10349 4.38556 -0.00307 0.003793 -0.00307 +In 4.38556 4.38556 16.10349 -0.00307 -0.00307 0.003793 +In 13.16925 4.38884 1.45841 0.001956 -0.00199 -0.001917 +In 13.16925 1.45841 4.38884 0.001956 -0.001917 -0.00199 +In 4.38884 13.16925 1.45841 -0.00199 0.001956 -0.001917 +In 1.45841 13.16925 4.38884 -0.001917 0.001956 -0.00199 +In 4.38884 1.45841 13.16925 -0.00199 -0.001917 0.001956 +In 1.45841 4.38884 13.16925 -0.001917 -0.00199 0.001956 +In 16.08188 16.08188 10.24693 0.002801 0.002801 0.002088 +In 16.08188 10.24693 16.08188 0.002801 0.002088 0.002801 +In 10.24693 16.08188 16.08188 0.002088 0.002801 0.002801 +In 16.10946 7.31565 1.44907 0.001891 -0.001369 -0.001243 +In 16.10946 1.44907 7.31565 0.001891 -0.001243 -0.001369 +In 7.31565 16.10946 1.44907 -0.001369 0.001891 -0.001243 +In 1.44907 16.10946 7.31565 -0.001243 0.001891 -0.001369 +In 7.31565 1.44907 16.10946 -0.001369 -0.001243 0.001891 +In 1.44907 7.31565 16.10946 -0.001243 -0.001369 0.001891 +In 10.24646 1.45303 1.45303 0.000663 -0.001787 -0.001787 +In 1.45303 10.24646 1.45303 -0.001787 0.000663 -0.001787 +In 1.45303 1.45303 10.24646 -0.001787 -0.001787 0.000663 +In 16.09498 16.09498 4.38992 -0.000413 -0.000413 -1.0e-5 +In 16.09498 4.38992 16.09498 -0.000413 -1.0e-5 -0.000413 +In 16.09794 13.16988 1.46846 0.000899 0.000538 0.002067 +In 4.38992 16.09498 16.09498 -1.0e-5 -0.000413 -0.000413 +In 13.16988 16.09794 1.46846 0.000538 0.000899 0.002067 +In 16.09794 1.46846 13.16988 0.000899 0.002067 0.000538 +In 13.16988 1.46846 16.09794 0.000538 0.002067 0.000899 +In 1.46846 16.09794 13.16988 0.002067 0.000899 0.000538 +In 1.46846 13.16988 16.09794 0.002067 0.000538 0.000899 +In 4.38835 1.46465 1.46465 -0.000654 0.001128 0.001128 +In 1.46465 4.38835 1.46465 0.001128 -0.000654 0.001128 +In 1.46465 1.46465 4.38835 0.001128 0.001128 -0.000654 +In 16.10236 16.10236 16.10236 0.002497 0.002497 0.002497 +In 16.09793 1.46375 1.46375 0.000196 0.00081 0.00081 +In 1.46375 16.09793 1.46375 0.00081 0.000196 0.00081 +In 1.46375 1.46375 16.09793 0.00081 0.00081 0.000196 +P 10.31559 10.31559 10.31559 0.000743 0.000743 0.000743 +P 11.60861 11.60861 8.97733 -0.000289 -0.000289 0.00911 +P 11.60861 8.97733 11.60861 -0.000289 0.00911 -0.000289 +P 8.97733 11.60861 11.60861 0.00911 -0.000289 -0.000289 +P 11.74835 8.75777 5.78477 -0.002258 -0.00054 0.002445 +P 11.74835 5.78477 8.75777 -0.002258 0.002445 -0.00054 +P 8.75777 11.74835 5.78477 -0.00054 -0.002258 0.002445 +P 8.75777 5.78477 11.74835 -0.00054 0.002445 -0.002258 +P 5.78477 11.74835 8.75777 0.002445 -0.002258 -0.00054 +P 5.78477 8.75777 11.74835 0.002445 -0.00054 -0.002258 +P 8.80531 5.84978 5.84978 0.004104 0.001247 0.001247 +P 5.84978 8.80531 5.84978 0.001247 0.004104 0.001247 +P 5.84978 5.84978 8.80531 0.001247 0.001247 0.004104 +P 14.64549 8.78279 8.78279 -0.001317 0.003078 0.003078 +P 8.78279 14.64549 8.78279 0.003078 -0.001317 0.003078 +P 8.78279 8.78279 14.64549 0.003078 0.003078 -0.001317 +P 8.778 8.778 2.9297 0.001371 0.001371 -0.000367 +P 8.778 2.9297 8.778 0.001371 -0.000367 0.001371 +P 2.9297 8.778 8.778 -0.000367 0.001371 0.001371 +P 14.66179 11.71623 11.71623 0.009226 0.002548 0.002548 +P 11.71623 14.66179 11.71623 0.002548 0.009226 0.002548 +P 11.71623 11.71623 14.66179 0.002548 0.002548 0.009226 +P 14.58315 11.69648 5.90519 -0.000769 0.001629 -3.0e-5 +P 11.69648 14.58315 5.90519 0.001629 -0.000769 -3.0e-5 +P 14.58315 5.90519 11.69648 -0.000769 -3.0e-5 0.001629 +P 11.69648 5.90519 14.58315 0.001629 -3.0e-5 -0.000769 +P 5.90519 14.58315 11.69648 -3.0e-5 -0.000769 0.001629 +P 5.90519 11.69648 14.58315 -3.0e-5 0.001629 -0.000769 +P 14.63978 5.84514 5.84514 0.00166 0.00089 0.00089 +P 11.70731 11.70731 2.92179 0.000525 0.000525 0.00089 +P 11.70731 2.92179 11.70731 0.000525 0.00089 0.000525 +P 5.84514 14.63978 5.84514 0.00089 0.00166 0.00089 +P 5.84514 5.84514 14.63978 0.00089 0.00089 0.00166 +P 2.92179 11.70731 11.70731 0.00089 0.000525 0.000525 +P 11.71078 5.84799 2.9235 0.002539 0.001161 -0.002174 +P 11.71078 2.9235 5.84799 0.002539 -0.002174 0.001161 +P 5.84799 11.71078 2.9235 0.001161 0.002539 -0.002174 +P 2.9235 11.71078 5.84799 -0.002174 0.002539 0.001161 +P 5.84799 2.9235 11.71078 0.001161 -0.002174 0.002539 +P 2.9235 5.84799 11.71078 -0.002174 0.001161 0.002539 +P 5.86066 5.86066 2.93199 -0.002868 -0.002868 -0.001389 +P 5.86066 2.93199 5.86066 -0.002868 -0.001389 -0.002868 +P 2.93199 5.86066 5.86066 -0.001389 -0.002868 -0.002868 +P 14.61079 14.61079 8.78395 0.004305 0.004305 -0.002199 +P 14.61079 8.78395 14.61079 0.004305 -0.002199 0.004305 +P 8.78395 14.61079 14.61079 -0.002199 0.004305 0.004305 +P 14.66192 8.78881 2.89992 -0.000201 0.000708 0.000491 +P 14.66192 2.89992 8.78881 -0.000201 0.000491 0.000708 +P 8.78881 14.66192 2.89992 0.000708 -0.000201 0.000491 +P 8.78881 2.89992 14.66192 0.000708 0.000491 -0.000201 +P 2.89992 14.66192 8.78881 0.000491 -0.000201 0.000708 +P 2.89992 8.78881 14.66192 0.000491 0.000708 -0.000201 +P 8.78362 2.91372 2.91372 -0.00188 -0.001934 -0.001934 +P 2.91372 8.78362 2.91372 -0.001934 -0.00188 -0.001934 +P 2.91372 2.91372 8.78362 -0.001934 -0.001934 -0.00188 +P 0.0045 11.70828 8.77812 -0.004218 0.000234 0.0025 +P 0.0045 8.77812 11.70828 -0.004218 0.0025 0.000234 +P 11.70828 0.0045 8.77812 0.000234 -0.004218 0.0025 +P 8.77812 0.0045 11.70828 0.0025 -0.004218 0.000234 +P 11.70828 8.77812 0.0045 0.000234 0.0025 -0.004218 +P 8.77812 11.70828 0.0045 0.0025 0.000234 -0.004218 +P 17.56052 8.78329 5.85515 -0.003078 0.0003 0.000963 +P 17.56052 5.85515 8.78329 -0.003078 0.000963 0.0003 +P 8.78329 17.56052 5.85515 0.0003 -0.003078 0.000963 +P 5.85515 17.56052 8.78329 0.000963 -0.003078 0.0003 +P 8.78329 5.85515 17.56052 0.0003 0.000963 -0.003078 +P 5.85515 8.78329 17.56052 0.000963 0.0003 -0.003078 +P 14.63917 14.63917 14.63917 -0.001192 -0.001192 -0.001192 +P 14.6274 14.6274 2.93427 -0.001646 -0.001646 0.003097 +P 14.6274 2.93427 14.6274 -0.001646 0.003097 -0.001646 +P 2.93427 14.6274 14.6274 0.003097 -0.001646 -0.001646 +P 14.63224 2.92484 2.92484 0.000174 4.8e-5 4.8e-5 +P 2.92484 14.63224 2.92484 4.8e-5 0.000174 4.8e-5 +P 2.92484 2.92484 14.63224 4.8e-5 4.8e-5 0.000174 +P 2.92904 2.92904 2.92904 0.000192 0.000192 0.000192 +P 0.00099 14.63753 11.70812 -0.002418 -0.00089 0.001638 +P 0.00099 11.70812 14.63753 -0.002418 0.001638 -0.00089 +P 14.63753 0.00099 11.70812 -0.00089 -0.002418 0.001638 +P 14.63753 11.70812 0.00099 -0.00089 0.001638 -0.002418 +P 11.70812 0.00099 14.63753 0.001638 -0.002418 -0.00089 +P 11.70812 14.63753 0.00099 0.001638 -0.00089 -0.002418 +P 17.55366 14.63039 5.85613 -0.003629 -0.001423 -0.000272 +P 14.63039 17.55366 5.85613 -0.001423 -0.003629 -0.000272 +P 17.55366 5.85613 14.63039 -0.003629 -0.000272 -0.001423 +P 14.63039 5.85613 17.55366 -0.001423 -0.000272 -0.003629 +P 17.54781 11.70306 2.93815 -0.001933 0.000905 0.001366 +P 5.85613 17.55366 14.63039 -0.000272 -0.003629 -0.001423 +P 5.85613 14.63039 17.55366 -0.000272 -0.001423 -0.003629 +P 11.70306 17.54781 2.93815 0.000905 -0.001933 0.001366 +P 17.54781 2.93815 11.70306 -0.001933 0.001366 0.000905 +P 11.70306 2.93815 17.54781 0.000905 0.001366 -0.001933 +P 0.00132 5.85335 2.92338 -0.000728 -0.001578 -0.001225 +P 2.93815 17.54781 11.70306 0.001366 -0.001933 0.000905 +P 0.00132 2.92338 5.85335 -0.000728 -0.001225 -0.001578 +P 2.93815 11.70306 17.54781 0.001366 0.000905 -0.001933 +P 5.85335 0.00132 2.92338 -0.001578 -0.000728 -0.001225 +P 2.92338 0.00132 5.85335 -0.001225 -0.000728 -0.001578 +P 5.85335 2.92338 0.00132 -0.001578 -0.001225 -0.000728 +P 2.92338 5.85335 0.00132 -0.001225 -0.001578 -0.000728 +P 17.54714 17.54714 8.78876 -0.001674 -0.001674 0.00146 +P 17.54714 8.78876 17.54714 -0.001674 0.00146 -0.001674 +P 8.78876 17.54714 17.54714 0.00146 -0.001674 -0.001674 +P 0.00136 0.00136 14.63213 -8.9e-5 -8.9e-5 -0.000347 +P 0.00136 14.63213 0.00136 -8.9e-5 -0.000347 -8.9e-5 +P 14.63213 0.00136 0.00136 -0.000347 -8.9e-5 -8.9e-5 +P 17.55979 17.55979 2.92744 -0.000902 -0.000902 0.000598 +P 17.55979 2.92744 17.55979 -0.000902 0.000598 -0.000902 +P 2.92744 17.55979 17.55979 0.000598 -0.000902 -0.000902 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.70785622 stress="-9.00411 -0.05772 -0.05772 -0.05772 -9.00411 -0.05772 -0.05772 -0.05772 -9.00411" pbc="T T T" +In 8.84114 8.84114 8.84114 0.337392 0.337392 0.337392 +In 10.31178 7.32211 7.32211 0.29298 -0.324516 -0.324516 +In 7.32211 10.31178 7.32211 -0.324516 0.29298 -0.324516 +In 7.32211 7.32211 10.31178 -0.324516 -0.324516 0.29298 +In 13.11495 10.17928 7.34499 -0.009026 0.025546 0.003185 +In 13.11495 7.34499 10.17928 -0.009026 0.003185 0.025546 +In 10.17928 13.11495 7.34499 0.025546 -0.009026 0.003185 +In 10.17928 7.34499 13.11495 0.025546 0.003185 -0.009026 +In 7.34499 13.11495 10.17928 0.003185 -0.009026 0.025546 +In 7.34499 10.17928 13.11495 0.003185 0.025546 -0.009026 +In 10.24382 10.24382 4.39164 0.000235 0.000235 -0.002275 +In 10.24382 4.39164 10.24382 0.000235 -0.002275 0.000235 +In 4.39164 10.24382 10.24382 -0.002275 0.000235 0.000235 +In 7.32203 7.32203 4.41989 -0.002665 -0.002665 -0.005731 +In 7.32203 4.41989 7.32203 -0.002665 -0.005731 -0.002665 +In 4.41989 7.32203 7.32203 -0.005731 -0.002665 -0.002665 +In 13.17039 13.17039 10.29351 -0.00103 -0.00103 -0.009085 +In 13.17039 10.29351 13.17039 -0.00103 -0.009085 -0.00103 +In 10.29351 13.17039 13.17039 -0.009085 -0.00103 -0.00103 +In 13.21075 7.31525 4.34891 0.004191 -0.018223 -0.00562 +In 13.21075 4.34891 7.31525 0.004191 -0.00562 -0.018223 +In 7.31525 13.21075 4.34891 -0.018223 0.004191 -0.00562 +In 4.34891 13.21075 7.31525 -0.00562 0.004191 -0.018223 +In 7.31525 4.34891 13.21075 -0.018223 -0.00562 0.004191 +In 4.34891 7.31525 13.21075 -0.00562 -0.018223 0.004191 +In 10.2349 4.38711 4.38711 0.010843 -0.002832 -0.002832 +In 4.38711 10.2349 4.38711 -0.002832 0.010843 -0.002832 +In 4.38711 4.38711 10.2349 -0.002832 -0.002832 0.010843 +In 16.11326 10.24442 10.24442 0.000243 0.002095 0.002095 +In 10.24442 16.11326 10.24442 0.002095 0.000243 0.002095 +In 10.24442 10.24442 16.11326 0.002095 0.002095 0.000243 +In 16.10257 7.30604 7.30604 -0.002049 0.002256 0.002256 +In 13.16275 13.16275 4.39696 0.001098 0.001098 0.003276 +In 13.16275 4.39696 13.16275 0.001098 0.003276 0.001098 +In 7.30604 16.10257 7.30604 0.002256 -0.002049 0.002256 +In 7.30604 7.30604 16.10257 0.002256 0.002256 -0.002049 +In 4.39696 13.16275 13.16275 0.003276 0.001098 0.001098 +In 10.24226 7.31667 1.47192 0.001894 -0.002465 -0.001253 +In 7.31667 10.24226 1.47192 -0.002465 0.001894 -0.001253 +In 10.24226 1.47192 7.31667 0.001894 -0.001253 -0.002465 +In 7.31667 1.47192 10.24226 -0.002465 -0.001253 0.001894 +In 1.47192 10.24226 7.31667 -0.001253 0.001894 -0.002465 +In 1.47192 7.31667 10.24226 -0.001253 -0.002465 0.001894 +In 4.39328 4.39328 4.39328 0.004013 0.004013 0.004013 +In 16.09335 13.16487 7.3193 -0.000627 0.000171 -0.002973 +In 13.16487 16.09335 7.3193 0.000171 -0.000627 -0.002973 +In 16.09335 7.3193 13.16487 -0.000627 -0.002973 0.000171 +In 13.16487 7.3193 16.09335 0.000171 -0.002973 -0.000627 +In 7.3193 16.09335 13.16487 -0.002973 -0.000627 0.000171 +In 7.3193 13.16487 16.09335 -0.002973 0.000171 -0.000627 +In 16.07367 10.24558 4.41526 -0.001794 0.011263 0.002974 +In 16.07367 4.41526 10.24558 -0.001794 0.002974 0.011263 +In 10.24558 16.07367 4.41526 0.011263 -0.001794 0.002974 +In 10.24558 4.41526 16.07367 0.011263 0.002974 -0.001794 +In 4.41526 16.07367 10.24558 0.002974 -0.001794 0.011263 +In 4.41526 10.24558 16.07367 0.002974 0.011263 -0.001794 +In 13.17234 10.24707 1.46228 -0.000573 -0.003119 0.000223 +In 10.24707 13.17234 1.46228 -0.003119 -0.000573 0.000223 +In 13.17234 1.46228 10.24707 -0.000573 0.000223 -0.003119 +In 10.24707 1.46228 13.17234 -0.003119 0.000223 -0.000573 +In 1.46228 13.17234 10.24707 0.000223 -0.000573 -0.003119 +In 1.46228 10.24707 13.17234 0.000223 -0.003119 -0.000573 +In 7.31579 4.38984 1.46656 0.001961 0.001714 -0.001381 +In 7.31579 1.46656 4.38984 0.001961 -0.001381 0.001714 +In 4.38984 7.31579 1.46656 0.001714 0.001961 -0.001381 +In 4.38984 1.46656 7.31579 0.001714 -0.001381 0.001961 +In 1.46656 7.31579 4.38984 -0.001381 0.001961 0.001714 +In 1.46656 4.38984 7.31579 -0.001381 0.001714 0.001961 +In 16.1125 13.18324 13.18324 0.002116 0.002789 0.002789 +In 13.18324 16.1125 13.18324 0.002789 0.002116 0.002789 +In 13.18324 13.18324 16.1125 0.002789 0.002789 0.002116 +In 16.10406 4.38615 4.38615 -0.004789 -0.002893 -0.002893 +In 4.38615 16.10406 4.38615 -0.002893 -0.004789 -0.002893 +In 4.38615 4.38615 16.10406 -0.002893 -0.002893 -0.004789 +In 13.16878 4.3885 1.45929 0.00442 0.000328 -0.000632 +In 13.16878 1.45929 4.3885 0.00442 -0.000632 0.000328 +In 4.3885 13.16878 1.45929 0.000328 0.00442 -0.000632 +In 1.45929 13.16878 4.3885 -0.000632 0.00442 0.000328 +In 4.3885 1.45929 13.16878 0.000328 -0.000632 0.00442 +In 1.45929 4.3885 13.16878 -0.000632 0.000328 0.00442 +In 16.08098 16.08098 10.2467 -0.000961 -0.000961 -0.002984 +In 16.08098 10.2467 16.08098 -0.000961 -0.002984 -0.000961 +In 10.2467 16.08098 16.08098 -0.002984 -0.000961 -0.000961 +In 16.1105 7.31601 1.45063 -0.005808 -0.009154 -0.002702 +In 16.1105 1.45063 7.31601 -0.005808 -0.002702 -0.009154 +In 7.31601 16.1105 1.45063 -0.009154 -0.005808 -0.002702 +In 1.45063 16.1105 7.31601 -0.002702 -0.005808 -0.009154 +In 7.31601 1.45063 16.1105 -0.009154 -0.002702 -0.005808 +In 1.45063 7.31601 16.1105 -0.002702 -0.009154 -0.005808 +In 10.24549 1.45371 1.45371 0.009721 -0.000922 -0.000922 +In 1.45371 10.24549 1.45371 -0.000922 0.009721 -0.000922 +In 1.45371 1.45371 10.24549 -0.000922 -0.000922 0.009721 +In 16.09598 16.09598 4.38917 -0.001729 -0.001729 0.000581 +In 16.09598 4.38917 16.09598 -0.001729 0.000581 -0.001729 +In 16.09785 13.16949 1.46695 0.001007 0.004742 0.002798 +In 4.38917 16.09598 16.09598 0.000581 -0.001729 -0.001729 +In 13.16949 16.09785 1.46695 0.004742 0.001007 0.002798 +In 16.09785 1.46695 13.16949 0.001007 0.002798 0.004742 +In 13.16949 1.46695 16.09785 0.004742 0.002798 0.001007 +In 1.46695 16.09785 13.16949 0.002798 0.001007 0.004742 +In 1.46695 13.16949 16.09785 0.002798 0.004742 0.001007 +In 4.38783 1.46521 1.46521 -0.000381 -0.003367 -0.003367 +In 1.46521 4.38783 1.46521 -0.003367 -0.000381 -0.003367 +In 1.46521 1.46521 4.38783 -0.003367 -0.003367 -0.000381 +In 16.10087 16.10087 16.10087 0.004024 0.004024 0.004024 +In 16.09854 1.46407 1.46407 -0.001716 -0.001171 -0.001171 +In 1.46407 16.09854 1.46407 -0.001171 -0.001716 -0.001171 +In 1.46407 1.46407 16.09854 -0.001171 -0.001171 -0.001716 +P 10.30211 10.30211 10.30211 0.036048 0.036048 0.036048 +P 11.60621 11.60621 8.9722 -0.041317 -0.041317 0.024709 +P 11.60621 8.9722 11.60621 -0.041317 0.024709 -0.041317 +P 8.9722 11.60621 11.60621 0.024709 -0.041317 -0.041317 +P 11.74232 8.7541 5.79074 -0.012968 0.004424 0.010889 +P 11.74232 5.79074 8.7541 -0.012968 0.010889 0.004424 +P 8.7541 11.74232 5.79074 0.004424 -0.012968 0.010889 +P 8.7541 5.79074 11.74232 0.004424 0.010889 -0.012968 +P 5.79074 11.74232 8.7541 0.010889 -0.012968 0.004424 +P 5.79074 8.7541 11.74232 0.010889 0.004424 -0.012968 +P 8.80947 5.85693 5.85693 0.003368 0.009155 0.009155 +P 5.85693 8.80947 5.85693 0.009155 0.003368 0.009155 +P 5.85693 5.85693 8.80947 0.009155 0.009155 0.003368 +P 14.64601 8.78261 8.78261 0.006137 -0.004617 -0.004617 +P 8.78261 14.64601 8.78261 -0.004617 0.006137 -0.004617 +P 8.78261 8.78261 14.64601 -0.004617 -0.004617 0.006137 +P 8.77819 8.77819 2.93196 -0.000282 -0.000282 0.000321 +P 8.77819 2.93196 8.77819 -0.000282 0.000321 -0.000282 +P 2.93196 8.77819 8.77819 0.000321 -0.000282 -0.000282 +P 14.6608 11.71455 11.71455 0.010123 0.003895 0.003895 +P 11.71455 14.6608 11.71455 0.003895 0.010123 0.003895 +P 11.71455 11.71455 14.6608 0.003895 0.003895 0.010123 +P 14.58396 11.6988 5.9049 0.001127 -0.017104 -0.005157 +P 11.6988 14.58396 5.9049 -0.017104 0.001127 -0.005157 +P 14.58396 5.9049 11.6988 0.001127 -0.005157 -0.017104 +P 11.6988 5.9049 14.58396 -0.017104 -0.005157 0.001127 +P 5.9049 14.58396 11.6988 -0.005157 0.001127 -0.017104 +P 5.9049 11.6988 14.58396 -0.005157 -0.017104 0.001127 +P 14.63936 5.84544 5.84544 -0.003371 0.000547 0.000547 +P 11.70709 11.70709 2.92285 -0.000921 -0.000921 -0.002128 +P 11.70709 2.92285 11.70709 -0.000921 -0.002128 -0.000921 +P 5.84544 14.63936 5.84544 0.000547 -0.003371 0.000547 +P 5.84544 5.84544 14.63936 0.000547 0.000547 -0.003371 +P 2.92285 11.70709 11.70709 -0.002128 -0.000921 -0.000921 +P 11.71043 5.84818 2.92413 9.1e-5 0.002471 0.001404 +P 11.71043 2.92413 5.84818 9.1e-5 0.001404 0.002471 +P 5.84818 11.71043 2.92413 0.002471 9.1e-5 0.001404 +P 2.92413 11.71043 5.84818 0.001404 9.1e-5 0.002471 +P 5.84818 2.92413 11.71043 0.002471 0.001404 9.1e-5 +P 2.92413 5.84818 11.71043 0.001404 0.002471 9.1e-5 +P 5.86089 5.86089 2.93389 0.001528 0.001528 -0.002143 +P 5.86089 2.93389 5.86089 0.001528 -0.002143 0.001528 +P 2.93389 5.86089 5.86089 -0.002143 0.001528 0.001528 +P 14.60952 14.60952 8.78263 0.0023 0.0023 0.010615 +P 14.60952 8.78263 14.60952 0.0023 0.010615 0.0023 +P 8.78263 14.60952 14.60952 0.010615 0.0023 0.0023 +P 14.66056 8.78831 2.90108 -0.00659 0.002331 0.004103 +P 14.66056 2.90108 8.78831 -0.00659 0.004103 0.002331 +P 8.78831 14.66056 2.90108 0.002331 -0.00659 0.004103 +P 8.78831 2.90108 14.66056 0.002331 0.004103 -0.00659 +P 2.90108 14.66056 8.78831 0.004103 -0.00659 0.002331 +P 2.90108 8.78831 14.66056 0.004103 0.002331 -0.00659 +P 8.78304 2.915 2.915 0.003083 0.00428 0.00428 +P 2.915 8.78304 2.915 0.00428 0.003083 0.00428 +P 2.915 2.915 8.78304 0.00428 0.00428 0.003083 +P 0.00361 11.70841 8.77803 0.006543 -0.001476 0.001642 +P 0.00361 8.77803 11.70841 0.006543 0.001642 -0.001476 +P 11.70841 0.00361 8.77803 -0.001476 0.006543 0.001642 +P 8.77803 0.00361 11.70841 0.001642 0.006543 -0.001476 +P 11.70841 8.77803 0.00361 -0.001476 0.001642 0.006543 +P 8.77803 11.70841 0.00361 0.001642 -0.001476 0.006543 +P 17.56053 8.78312 5.85483 0.003317 -0.000339 0.001665 +P 17.56053 5.85483 8.78312 0.003317 0.001665 -0.000339 +P 8.78312 17.56053 5.85483 -0.000339 0.003317 0.001665 +P 5.85483 17.56053 8.78312 0.001665 0.003317 -0.000339 +P 8.78312 5.85483 17.56053 -0.000339 0.001665 0.003317 +P 5.85483 8.78312 17.56053 0.001665 -0.000339 0.003317 +P 14.63746 14.63746 14.63746 0.00339 0.00339 0.00339 +P 14.62868 14.62868 2.9329 -0.005599 -0.005599 0.002461 +P 14.62868 2.9329 14.62868 -0.005599 0.002461 -0.005599 +P 2.9329 14.62868 14.62868 0.002461 -0.005599 -0.005599 +P 14.63349 2.92498 2.92498 -0.006163 0.00115 0.00115 +P 2.92498 14.63349 2.92498 0.00115 -0.006163 0.00115 +P 2.92498 2.92498 14.63349 0.00115 0.00115 -0.006163 +P 2.92835 2.92835 2.92835 0.003589 0.003589 0.003589 +P 17.56052 14.63661 11.70818 0.005338 0.002388 0.000172 +P 17.56052 11.70818 14.63661 0.005338 0.000172 0.002388 +P 14.63661 17.56052 11.70818 0.002388 0.005338 0.000172 +P 14.63661 11.70818 17.56052 0.002388 0.000172 0.005338 +P 11.70818 17.56052 14.63661 0.000172 0.005338 0.002388 +P 11.70818 14.63661 17.56052 0.000172 0.002388 0.005338 +P 17.55481 14.63166 5.8552 -0.001166 -0.003867 0.005094 +P 14.63166 17.55481 5.8552 -0.003867 -0.001166 0.005094 +P 17.55481 5.8552 14.63166 -0.001166 0.005094 -0.003867 +P 14.63166 5.8552 17.55481 -0.003867 0.005094 -0.001166 +P 17.5476 11.70378 2.93761 0.000417 -0.008218 0.000412 +P 5.8552 17.55481 14.63166 0.005094 -0.001166 -0.003867 +P 5.8552 14.63166 17.55481 0.005094 -0.003867 -0.001166 +P 11.70378 17.5476 2.93761 -0.008218 0.000417 0.000412 +P 17.5476 2.93761 11.70378 0.000417 0.000412 -0.008218 +P 11.70378 2.93761 17.5476 -0.008218 0.000412 0.000417 +P 0.00233 5.85227 2.92362 -0.002652 0.006107 -4.0e-6 +P 2.93761 17.5476 11.70378 0.000412 0.000417 -0.008218 +P 0.00233 2.92362 5.85227 -0.002652 -4.0e-6 0.006107 +P 2.93761 11.70378 17.5476 0.000412 -0.008218 0.000417 +P 5.85227 0.00233 2.92362 0.006107 -0.002652 -4.0e-6 +P 2.92362 0.00233 5.85227 -4.0e-6 -0.002652 0.006107 +P 5.85227 2.92362 0.00233 0.006107 -4.0e-6 -0.002652 +P 2.92362 5.85227 0.00233 -4.0e-6 0.006107 -0.002652 +P 17.54682 17.54682 8.78865 0.001291 0.001291 0.005822 +P 17.54682 8.78865 17.54682 0.001291 0.005822 0.001291 +P 8.78865 17.54682 17.54682 0.005822 0.001291 0.001291 +P 0.00114 0.00114 14.63333 -0.000648 -0.000648 -0.006313 +P 0.00114 14.63333 0.00114 -0.000648 -0.006313 -0.000648 +P 14.63333 0.00114 0.00114 -0.006313 -0.000648 -0.000648 +P 17.56063 17.56063 2.92715 -0.002225 -0.002225 0.001497 +P 17.56063 2.92715 17.56063 -0.002225 0.001497 -0.002225 +P 2.92715 17.56063 17.56063 0.001497 -0.002225 -0.002225 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75318385 stress="-9.01823 0.08426 0.08426 0.08426 -9.01823 0.08426 0.08426 0.08426 -9.01823" pbc="T T T" +In 8.8672 8.8672 8.8672 -0.000193 -0.000193 -0.000193 +In 10.33312 7.29449 7.29449 -0.001976 0.000466 0.000466 +In 7.29449 10.33312 7.29449 0.000466 -0.001976 0.000466 +In 7.29449 7.29449 10.33312 0.000466 0.000466 -0.001976 +In 13.11251 10.18305 7.34903 -0.002496 -0.00266 -0.000436 +In 13.11251 7.34903 10.18305 -0.002496 -0.000436 -0.00266 +In 10.18305 13.11251 7.34903 -0.00266 -0.002496 -0.000436 +In 10.18305 7.34903 13.11251 -0.00266 -0.000436 -0.002496 +In 7.34903 13.11251 10.18305 -0.000436 -0.002496 -0.00266 +In 7.34903 10.18305 13.11251 -0.000436 -0.00266 -0.002496 +In 10.24335 10.24335 4.38801 -0.000394 -0.000394 0.003565 +In 10.24335 4.38801 10.24335 -0.000394 0.003565 -0.000394 +In 4.38801 10.24335 10.24335 0.003565 -0.000394 -0.000394 +In 7.32184 7.32184 4.41474 -0.000281 -0.000281 0.00262 +In 7.32184 4.41474 7.32184 -0.000281 0.00262 -0.000281 +In 4.41474 7.32184 7.32184 0.00262 -0.000281 -0.000281 +In 13.17377 13.17377 10.29424 0.000712 0.000712 0.001017 +In 13.17377 10.29424 13.17377 0.000712 0.001017 0.000712 +In 10.29424 13.17377 13.17377 0.001017 0.000712 0.000712 +In 13.21489 7.31289 4.34487 -0.000127 0.001339 0.001286 +In 13.21489 4.34487 7.31289 -0.000127 0.001286 0.001339 +In 7.31289 13.21489 4.34487 0.001339 -0.000127 0.001286 +In 4.34487 13.21489 7.31289 0.001286 -0.000127 0.001339 +In 7.31289 4.34487 13.21489 0.001339 0.001286 -0.000127 +In 4.34487 7.31289 13.21489 0.001286 0.001339 -0.000127 +In 10.23798 4.38264 4.38264 -0.000792 0.000213 0.000213 +In 4.38264 10.23798 4.38264 0.000213 -0.000792 0.000213 +In 4.38264 4.38264 10.23798 0.000213 0.000213 -0.000792 +In 16.11292 10.24553 10.24553 0.000572 0.000192 0.000192 +In 10.24553 16.11292 10.24553 0.000192 0.000572 0.000192 +In 10.24553 10.24553 16.11292 0.000192 0.000192 0.000572 +In 16.10172 7.30672 7.30672 -0.000737 0.00052 0.00052 +In 13.16158 13.16158 4.39888 0.00021 0.00021 -7.3e-5 +In 13.16158 4.39888 13.16158 0.00021 -7.3e-5 0.00021 +In 7.30672 16.10172 7.30672 0.00052 -0.000737 0.00052 +In 7.30672 7.30672 16.10172 0.00052 0.00052 -0.000737 +In 4.39888 13.16158 13.16158 -7.3e-5 0.00021 0.00021 +In 10.24303 7.31586 1.47093 0.000554 0.000464 -0.00147 +In 7.31586 10.24303 1.47093 0.000464 0.000554 -0.00147 +In 10.24303 1.47093 7.31586 0.000554 -0.00147 0.000464 +In 7.31586 1.47093 10.24303 0.000464 -0.00147 0.000554 +In 1.47093 10.24303 7.31586 -0.00147 0.000554 0.000464 +In 1.47093 7.31586 10.24303 -0.00147 0.000464 0.000554 +In 4.39443 4.39443 4.39443 -0.002102 -0.002102 -0.002102 +In 16.09188 13.16356 7.31989 -0.000429 -0.00064 0.000242 +In 13.16356 16.09188 7.31989 -0.00064 -0.000429 0.000242 +In 16.09188 7.31989 13.16356 -0.000429 0.000242 -0.00064 +In 13.16356 7.31989 16.09188 -0.00064 0.000242 -0.000429 +In 7.31989 16.09188 13.16356 0.000242 -0.000429 -0.00064 +In 7.31989 13.16356 16.09188 0.000242 -0.00064 -0.000429 +In 16.0735 10.24613 4.41569 -0.000482 -0.000178 -0.000467 +In 16.0735 4.41569 10.24613 -0.000482 -0.000467 -0.000178 +In 10.24613 16.0735 4.41569 -0.000178 -0.000482 -0.000467 +In 10.24613 4.41569 16.0735 -0.000178 -0.000467 -0.000482 +In 4.41569 16.0735 10.24613 -0.000467 -0.000482 -0.000178 +In 4.41569 10.24613 16.0735 -0.000467 -0.000178 -0.000482 +In 13.17267 10.2466 1.46242 0.000678 0.000706 -0.000687 +In 10.2466 13.17267 1.46242 0.000706 0.000678 -0.000687 +In 13.17267 1.46242 10.2466 0.000678 -0.000687 0.000706 +In 10.2466 1.46242 13.17267 0.000706 -0.000687 0.000678 +In 1.46242 13.17267 10.2466 -0.000687 0.000678 0.000706 +In 1.46242 10.2466 13.17267 -0.000687 0.000706 0.000678 +In 7.31667 4.38934 1.46555 -0.000183 -0.001137 -0.002541 +In 7.31667 1.46555 4.38934 -0.000183 -0.002541 -0.001137 +In 4.38934 7.31667 1.46555 -0.001137 -0.000183 -0.002541 +In 4.38934 1.46555 7.31667 -0.001137 -0.002541 -0.000183 +In 1.46555 7.31667 4.38934 -0.002541 -0.000183 -0.001137 +In 1.46555 4.38934 7.31667 -0.002541 -0.001137 -0.000183 +In 16.11468 13.18489 13.18489 0.002625 0.004142 0.004142 +In 13.18489 16.11468 13.18489 0.004142 0.002625 0.004142 +In 13.18489 13.18489 16.11468 0.004142 0.004142 0.002625 +In 16.10384 4.38526 4.38526 0.000455 -0.001091 -0.001091 +In 4.38526 16.10384 4.38526 -0.001091 0.000455 -0.001091 +In 4.38526 4.38526 16.10384 -0.001091 -0.001091 0.000455 +In 13.16945 4.38873 1.45813 0.002013 -0.001144 -0.000989 +In 13.16945 1.45813 4.38873 0.002013 -0.000989 -0.001144 +In 4.38873 13.16945 1.45813 -0.001144 0.002013 -0.000989 +In 1.45813 13.16945 4.38873 -0.000989 0.002013 -0.001144 +In 4.38873 1.45813 13.16945 -0.001144 -0.000989 0.002013 +In 1.45813 4.38873 13.16945 -0.000989 -0.001144 0.002013 +In 16.08224 16.08224 10.24717 0.000497 0.000497 0.0031 +In 16.08224 10.24717 16.08224 0.000497 0.0031 0.000497 +In 10.24717 16.08224 16.08224 0.0031 0.000497 0.000497 +In 16.10965 7.31546 1.44869 -0.001546 -0.000908 -1.8e-5 +In 16.10965 1.44869 7.31546 -0.001546 -1.8e-5 -0.000908 +In 7.31546 16.10965 1.44869 -0.000908 -0.001546 -1.8e-5 +In 1.44869 16.10965 7.31546 -1.8e-5 -0.001546 -0.000908 +In 7.31546 1.44869 16.10965 -0.000908 -1.8e-5 -0.001546 +In 1.44869 7.31546 16.10965 -1.8e-5 -0.000908 -0.001546 +In 10.24661 1.45271 1.45271 0.001465 -0.000228 -0.000228 +In 1.45271 10.24661 1.45271 -0.000228 0.001465 -0.000228 +In 1.45271 1.45271 10.24661 -0.000228 -0.000228 0.001465 +In 16.09486 16.09486 4.39003 -0.000679 -0.000679 -0.001071 +In 16.09486 4.39003 16.09486 -0.000679 -0.001071 -0.000679 +In 16.09801 13.16993 1.46877 -0.001084 0.000839 0.000766 +In 4.39003 16.09486 16.09486 -0.001071 -0.000679 -0.000679 +In 13.16993 16.09801 1.46877 0.000839 -0.001084 0.000766 +In 16.09801 1.46877 13.16993 -0.001084 0.000766 0.000839 +In 13.16993 1.46877 16.09801 0.000839 0.000766 -0.001084 +In 1.46877 16.09801 13.16993 0.000766 -0.001084 0.000839 +In 1.46877 13.16993 16.09801 0.000766 0.000839 -0.001084 +In 4.38835 1.4647 1.4647 -0.001803 0.000494 0.000494 +In 1.4647 4.38835 1.4647 0.000494 -0.001803 0.000494 +In 1.4647 1.4647 4.38835 0.000494 0.000494 -0.001803 +In 16.10272 16.10272 16.10272 -0.000158 -0.000158 -0.000158 +In 16.09792 1.4638 1.4638 0.000541 0.000784 0.000784 +In 1.4638 16.09792 1.4638 0.000784 0.000541 0.000784 +In 1.4638 1.4638 16.09792 0.000784 0.000784 0.000541 +P 10.31601 10.31601 10.31601 -0.001826 -0.001826 -0.001826 +P 11.60895 11.60895 8.97842 0.000976 0.000976 0.003348 +P 11.60895 8.97842 11.60895 0.000976 0.003348 0.000976 +P 8.97842 11.60895 11.60895 0.003348 0.000976 0.000976 +P 11.74835 8.75748 5.78476 -0.004564 -0.000697 0.001938 +P 11.74835 5.78476 8.75748 -0.004564 0.001938 -0.000697 +P 8.75748 11.74835 5.78476 -0.000697 -0.004564 0.001938 +P 8.75748 5.78476 11.74835 -0.000697 0.001938 -0.004564 +P 5.78476 11.74835 8.75748 0.001938 -0.004564 -0.000697 +P 5.78476 8.75748 11.74835 0.001938 -0.000697 -0.004564 +P 8.80574 5.84956 5.84956 -0.002005 0.000733 0.000733 +P 5.84956 8.80574 5.84956 0.000733 -0.002005 0.000733 +P 5.84956 5.84956 8.80574 0.000733 0.000733 -0.002005 +P 14.64548 8.78311 8.78311 -0.002157 0.00101 0.00101 +P 8.78311 14.64548 8.78311 0.00101 -0.002157 0.00101 +P 8.78311 8.78311 14.64548 0.00101 0.00101 -0.002157 +P 8.77811 8.77811 2.9293 -0.000345 -0.000345 0.002345 +P 8.77811 2.9293 8.77811 -0.000345 0.002345 -0.000345 +P 2.9293 8.77811 8.77811 0.002345 -0.000345 -0.000345 +P 14.66278 11.71668 11.71668 0.005359 0.001984 0.001984 +P 11.71668 14.66278 11.71668 0.001984 0.005359 0.001984 +P 11.71668 11.71668 14.66278 0.001984 0.001984 0.005359 +P 14.58305 11.6965 5.90522 -0.000992 -0.000749 0.001671 +P 11.6965 14.58305 5.90522 -0.000749 -0.000992 0.001671 +P 14.58305 5.90522 11.6965 -0.000992 0.001671 -0.000749 +P 11.6965 5.90522 14.58305 -0.000749 0.001671 -0.000992 +P 5.90522 14.58305 11.6965 0.001671 -0.000992 -0.000749 +P 5.90522 11.6965 14.58305 0.001671 -0.000749 -0.000992 +P 14.64015 5.84512 5.84512 -0.000233 -0.000314 -0.000314 +P 11.70746 11.70746 2.92167 -0.00171 -0.00171 0.000652 +P 11.70746 2.92167 11.70746 -0.00171 0.000652 -0.00171 +P 5.84512 14.64015 5.84512 -0.000314 -0.000233 -0.000314 +P 5.84512 5.84512 14.64015 -0.000314 -0.000314 -0.000233 +P 2.92167 11.70746 11.70746 0.000652 -0.00171 -0.00171 +P 11.71111 5.84803 2.92313 0.000751 0.000234 0.000619 +P 11.71111 2.92313 5.84803 0.000751 0.000619 0.000234 +P 5.84803 11.71111 2.92313 0.000234 0.000751 0.000619 +P 2.92313 11.71111 5.84803 0.000619 0.000751 0.000234 +P 5.84803 2.92313 11.71111 0.000234 0.000619 0.000751 +P 2.92313 5.84803 11.71111 0.000619 0.000234 0.000751 +P 5.86024 5.86024 2.93153 0.000189 0.000189 -0.000791 +P 5.86024 2.93153 5.86024 0.000189 -0.000791 0.000189 +P 2.93153 5.86024 5.86024 -0.000791 0.000189 0.000189 +P 14.61141 14.61141 8.78375 0.001823 0.001823 0.000242 +P 14.61141 8.78375 14.61141 0.001823 0.000242 0.001823 +P 8.78375 14.61141 14.61141 0.000242 0.001823 0.001823 +P 14.66215 8.789 2.89968 0.000804 -0.001189 0.000165 +P 14.66215 2.89968 8.789 0.000804 0.000165 -0.001189 +P 8.789 14.66215 2.89968 -0.001189 0.000804 0.000165 +P 8.789 2.89968 14.66215 -0.001189 0.000165 0.000804 +P 2.89968 14.66215 8.789 0.000165 0.000804 -0.001189 +P 2.89968 8.789 14.66215 0.000165 -0.001189 0.000804 +P 8.78335 2.91328 2.91328 0.001057 -0.000787 -0.000787 +P 2.91328 8.78335 2.91328 -0.000787 0.001057 -0.000787 +P 2.91328 2.91328 8.78335 -0.000787 -0.000787 0.001057 +P 0.00415 11.70835 8.77837 -0.000775 -0.000284 0.000294 +P 0.00415 8.77837 11.70835 -0.000775 0.000294 -0.000284 +P 11.70835 0.00415 8.77837 -0.000284 -0.000775 0.000294 +P 8.77837 0.00415 11.70835 0.000294 -0.000775 -0.000284 +P 11.70835 8.77837 0.00415 -0.000284 0.000294 -0.000775 +P 8.77837 11.70835 0.00415 0.000294 -0.000284 -0.000775 +P 17.56023 8.78328 5.85522 -0.001128 -0.000238 -0.000173 +P 17.56023 5.85522 8.78328 -0.001128 -0.000173 -0.000238 +P 8.78328 17.56023 5.85522 -0.000238 -0.001128 -0.000173 +P 5.85522 17.56023 8.78328 -0.000173 -0.001128 -0.000238 +P 8.78328 5.85522 17.56023 -0.000238 -0.000173 -0.001128 +P 5.85522 8.78328 17.56023 -0.000173 -0.000238 -0.001128 +P 14.63925 14.63925 14.63925 0.001401 0.001401 0.001401 +P 14.62715 14.62715 2.9347 0.000223 0.000223 0.000253 +P 14.62715 2.9347 14.62715 0.000223 0.000253 0.000223 +P 2.9347 14.62715 14.62715 0.000253 0.000223 0.000223 +P 14.63221 2.92483 2.92483 0.000435 -0.000498 -0.000498 +P 2.92483 14.63221 2.92483 -0.000498 0.000435 -0.000498 +P 2.92483 2.92483 14.63221 -0.000498 -0.000498 0.000435 +P 2.9291 2.9291 2.9291 -0.001532 -0.001532 -0.001532 +P 0.00093 14.63753 11.70826 0.000185 0.002057 0.001575 +P 0.00093 11.70826 14.63753 0.000185 0.001575 0.002057 +P 14.63753 0.00093 11.70826 0.002057 0.000185 0.001575 +P 14.63753 11.70826 0.00093 0.002057 0.001575 0.000185 +P 11.70826 0.00093 14.63753 0.001575 0.000185 0.002057 +P 11.70826 14.63753 0.00093 0.001575 0.002057 0.000185 +P 17.55321 14.63018 5.85621 -0.000703 -7.0e-6 -0.000512 +P 14.63018 17.55321 5.85621 -7.0e-6 -0.000703 -0.000512 +P 17.55321 5.85621 14.63018 -0.000703 -0.000512 -7.0e-6 +P 14.63018 5.85621 17.55321 -7.0e-6 -0.000512 -0.000703 +P 17.54765 11.70309 2.93832 -0.000177 5.0e-6 -1.7e-5 +P 5.85621 17.55321 14.63018 -0.000512 -0.000703 -7.0e-6 +P 5.85621 14.63018 17.55321 -0.000512 -7.0e-6 -0.000703 +P 11.70309 17.54765 2.93832 5.0e-6 -0.000177 -1.7e-5 +P 17.54765 2.93832 11.70309 -0.000177 -1.7e-5 5.0e-6 +P 11.70309 2.93832 17.54765 5.0e-6 -1.7e-5 -0.000177 +P 0.00117 5.85327 2.92321 -0.000269 -0.001774 -0.002195 +P 2.93832 17.54765 11.70309 -1.7e-5 -0.000177 5.0e-6 +P 0.00117 2.92321 5.85327 -0.000269 -0.002195 -0.001774 +P 2.93832 11.70309 17.54765 -1.7e-5 5.0e-6 -0.000177 +P 5.85327 0.00117 2.92321 -0.001774 -0.000269 -0.002195 +P 2.92321 0.00117 5.85327 -0.002195 -0.000269 -0.001774 +P 5.85327 2.92321 0.00117 -0.001774 -0.002195 -0.000269 +P 2.92321 5.85327 0.00117 -0.002195 -0.001774 -0.000269 +P 17.54699 17.54699 8.78885 4.9e-5 4.9e-5 0.000474 +P 17.54699 8.78885 17.54699 4.9e-5 0.000474 4.9e-5 +P 8.78885 17.54699 17.54699 0.000474 4.9e-5 4.9e-5 +P 0.0014 0.0014 14.63202 0.000787 0.000787 -0.000134 +P 0.0014 14.63202 0.0014 0.000787 -0.000134 0.000787 +P 14.63202 0.0014 0.0014 -0.000134 0.000787 0.000787 +P 17.55966 17.55966 2.92754 -1.4e-5 -1.4e-5 0.0005 +P 17.55966 2.92754 17.55966 -1.4e-5 0.0005 -1.4e-5 +P 2.92754 17.55966 17.55966 0.0005 -1.4e-5 -1.4e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74478215 stress="-9.00935 0.04202 0.04202 0.04202 -9.00935 0.04202 0.04202 0.04202 -9.00935" pbc="T T T" +In 8.85742 8.85742 8.85742 0.093868 0.093868 0.093868 +In 10.32592 7.30646 7.30646 0.077105 -0.104644 -0.104644 +In 7.30646 10.32592 7.30646 -0.104644 0.077105 -0.104644 +In 7.30646 7.30646 10.32592 -0.104644 -0.104644 0.077105 +In 13.11451 10.18051 7.34514 -0.009315 0.014582 0.015391 +In 13.11451 7.34514 10.18051 -0.009315 0.015391 0.014582 +In 10.18051 13.11451 7.34514 0.014582 -0.009315 0.015391 +In 10.18051 7.34514 13.11451 0.014582 0.015391 -0.009315 +In 7.34514 13.11451 10.18051 0.015391 -0.009315 0.014582 +In 7.34514 10.18051 13.11451 0.015391 0.014582 -0.009315 +In 10.24383 10.24383 4.39154 -0.004542 -0.004542 -0.006162 +In 10.24383 4.39154 10.24383 -0.004542 -0.006162 -0.004542 +In 4.39154 10.24383 10.24383 -0.006162 -0.004542 -0.004542 +In 7.3219 7.3219 4.41962 0.00419 0.00419 -0.007508 +In 7.3219 4.41962 7.3219 0.00419 -0.007508 0.00419 +In 4.41962 7.3219 7.3219 -0.007508 0.00419 0.00419 +In 13.17034 13.17034 10.29307 -0.007143 -0.007143 -0.010943 +In 13.17034 10.29307 13.17034 -0.007143 -0.010943 -0.007143 +In 10.29307 13.17034 13.17034 -0.010943 -0.007143 -0.007143 +In 13.21095 7.31437 4.34864 0.002752 -0.002782 -0.004792 +In 13.21095 4.34864 7.31437 0.002752 -0.004792 -0.002782 +In 7.31437 13.21095 4.34864 -0.002782 0.002752 -0.004792 +In 4.34864 13.21095 7.31437 -0.004792 0.002752 -0.002782 +In 7.31437 4.34864 13.21095 -0.002782 -0.004792 0.002752 +In 4.34864 7.31437 13.21095 -0.004792 -0.002782 0.002752 +In 10.23542 4.38698 4.38698 0.004412 -0.004636 -0.004636 +In 4.38698 10.23542 4.38698 -0.004636 0.004412 -0.004636 +In 4.38698 4.38698 10.23542 -0.004636 -0.004636 0.004412 +In 16.11327 10.24452 10.24452 -0.000352 0.001377 0.001377 +In 10.24452 16.11327 10.24452 0.001377 -0.000352 0.001377 +In 10.24452 10.24452 16.11327 0.001377 0.001377 -0.000352 +In 16.10247 7.30615 7.30615 -0.000396 0.001436 0.001436 +In 13.16281 13.16281 4.39711 -0.00071 -0.00071 0.003563 +In 13.16281 4.39711 13.16281 -0.00071 0.003563 -0.00071 +In 7.30615 16.10247 7.30615 0.001436 -0.000396 0.001436 +In 7.30615 7.30615 16.10247 0.001436 0.001436 -0.000396 +In 4.39711 13.16281 13.16281 0.003563 -0.00071 -0.00071 +In 10.24235 7.31655 1.47186 0.000979 -0.001087 -0.000858 +In 7.31655 10.24235 1.47186 -0.001087 0.000979 -0.000858 +In 10.24235 1.47186 7.31655 0.000979 -0.000858 -0.001087 +In 7.31655 1.47186 10.24235 -0.001087 -0.000858 0.000979 +In 1.47186 10.24235 7.31655 -0.000858 0.000979 -0.001087 +In 1.47186 7.31655 10.24235 -0.000858 -0.001087 0.000979 +In 4.39348 4.39348 4.39348 0.002609 0.002609 0.002609 +In 16.09332 13.16488 7.31916 -0.00284 -0.001625 0.001913 +In 13.16488 16.09332 7.31916 -0.001625 -0.00284 0.001913 +In 16.09332 7.31916 13.16488 -0.00284 0.001913 -0.001625 +In 13.16488 7.31916 16.09332 -0.001625 0.001913 -0.00284 +In 7.31916 16.09332 13.16488 0.001913 -0.00284 -0.001625 +In 7.31916 13.16488 16.09332 0.001913 -0.001625 -0.00284 +In 16.07358 10.24612 4.4154 0.000161 0.001881 -0.000641 +In 16.07358 4.4154 10.24612 0.000161 -0.000641 0.001881 +In 10.24612 16.07358 4.4154 0.001881 0.000161 -0.000641 +In 10.24612 4.4154 16.07358 0.001881 -0.000641 0.000161 +In 4.4154 16.07358 10.24612 -0.000641 0.000161 0.001881 +In 4.4154 10.24612 16.07358 -0.000641 0.001881 0.000161 +In 13.17231 10.24692 1.46229 0.001523 -0.003072 0.000512 +In 10.24692 13.17231 1.46229 -0.003072 0.001523 0.000512 +In 13.17231 1.46229 10.24692 0.001523 0.000512 -0.003072 +In 10.24692 1.46229 13.17231 -0.003072 0.000512 0.001523 +In 1.46229 13.17231 10.24692 0.000512 0.001523 -0.003072 +In 1.46229 10.24692 13.17231 0.000512 -0.003072 0.001523 +In 7.31589 4.38992 1.46649 0.00465 -0.000825 -0.001186 +In 7.31589 1.46649 4.38992 0.00465 -0.001186 -0.000825 +In 4.38992 7.31589 1.46649 -0.000825 0.00465 -0.001186 +In 4.38992 1.46649 7.31589 -0.000825 -0.001186 0.00465 +In 1.46649 7.31589 4.38992 -0.001186 0.00465 -0.000825 +In 1.46649 4.38992 7.31589 -0.001186 -0.000825 0.00465 +In 16.1126 13.18337 13.18337 0.0034 0.002776 0.002776 +In 13.18337 16.1126 13.18337 0.002776 0.0034 0.002776 +In 13.18337 13.18337 16.1126 0.002776 0.002776 0.0034 +In 16.10383 4.38602 4.38602 -0.002332 -0.001996 -0.001996 +In 4.38602 16.10383 4.38602 -0.001996 -0.002332 -0.001996 +In 4.38602 4.38602 16.10383 -0.001996 -0.001996 -0.002332 +In 13.16899 4.38852 1.45926 0.001036 -0.000319 -0.002036 +In 13.16899 1.45926 4.38852 0.001036 -0.002036 -0.000319 +In 4.38852 13.16899 1.45926 -0.000319 0.001036 -0.002036 +In 1.45926 13.16899 4.38852 -0.002036 0.001036 -0.000319 +In 4.38852 1.45926 13.16899 -0.000319 -0.002036 0.001036 +In 1.45926 4.38852 13.16899 -0.002036 -0.000319 0.001036 +In 16.08093 16.08093 10.24656 0.001173 0.001173 -0.001052 +In 16.08093 10.24656 16.08093 0.001173 -0.001052 0.001173 +In 10.24656 16.08093 16.08093 -0.001052 0.001173 0.001173 +In 16.11022 7.31556 1.4505 -0.004444 0.000931 -0.001642 +In 16.11022 1.4505 7.31556 -0.004444 -0.001642 0.000931 +In 7.31556 16.11022 1.4505 0.000931 -0.004444 -0.001642 +In 1.4505 16.11022 7.31556 -0.001642 -0.004444 0.000931 +In 7.31556 1.4505 16.11022 0.000931 -0.001642 -0.004444 +In 1.4505 7.31556 16.11022 -0.001642 0.000931 -0.004444 +In 10.24596 1.45367 1.45367 0.002694 -0.000149 -0.000149 +In 1.45367 10.24596 1.45367 -0.000149 0.002694 -0.000149 +In 1.45367 1.45367 10.24596 -0.000149 -0.000149 0.002694 +In 16.0959 16.0959 4.3892 -0.002592 -0.002592 0.001344 +In 16.0959 4.3892 16.0959 -0.002592 0.001344 -0.002592 +In 16.0979 13.16972 1.46708 0.000669 0.000752 0.003254 +In 4.3892 16.0959 16.0959 0.001344 -0.002592 -0.002592 +In 13.16972 16.0979 1.46708 0.000752 0.000669 0.003254 +In 16.0979 1.46708 13.16972 0.000669 0.003254 0.000752 +In 13.16972 1.46708 16.0979 0.000752 0.003254 0.000669 +In 1.46708 16.0979 13.16972 0.003254 0.000669 0.000752 +In 1.46708 13.16972 16.0979 0.003254 0.000752 0.000669 +In 4.38781 1.46505 1.46505 0.001205 -0.001671 -0.001671 +In 1.46505 4.38781 1.46505 -0.001671 0.001205 -0.001671 +In 1.46505 1.46505 4.38781 -0.001671 -0.001671 0.001205 +In 16.10107 16.10107 16.10107 0.00275 0.00275 0.00275 +In 16.09846 1.46402 1.46402 -0.002595 -0.00093 -0.00093 +In 1.46402 16.09846 1.46402 -0.00093 -0.002595 -0.00093 +In 1.46402 1.46402 16.09846 -0.00093 -0.00093 -0.002595 +P 10.30385 10.30385 10.30385 0.068724 0.068724 0.068724 +P 11.60421 11.60421 8.97339 -0.006029 -0.006029 0.014117 +P 11.60421 8.97339 11.60421 -0.006029 0.014117 -0.006029 +P 8.97339 11.60421 11.60421 0.014117 -0.006029 -0.006029 +P 11.7417 8.75431 5.79126 0.028408 0.018669 -0.031328 +P 11.7417 5.79126 8.75431 0.028408 -0.031328 0.018669 +P 8.75431 11.7417 5.79126 0.018669 0.028408 -0.031328 +P 8.75431 5.79126 11.7417 0.018669 -0.031328 0.028408 +P 5.79126 11.7417 8.75431 -0.031328 0.028408 0.018669 +P 5.79126 8.75431 11.7417 -0.031328 0.018669 0.028408 +P 8.80963 5.85737 5.85737 -0.017461 -0.024045 -0.024045 +P 5.85737 8.80963 5.85737 -0.024045 -0.017461 -0.024045 +P 5.85737 5.85737 8.80963 -0.024045 -0.024045 -0.017461 +P 14.6463 8.78239 8.78239 -0.003187 -0.002144 -0.002144 +P 8.78239 14.6463 8.78239 -0.002144 -0.003187 -0.002144 +P 8.78239 8.78239 14.6463 -0.002144 -0.002144 -0.003187 +P 8.77818 8.77818 2.93198 -0.000621 -0.000621 0.000694 +P 8.77818 2.93198 8.77818 -0.000621 0.000694 -0.000621 +P 2.93198 8.77818 8.77818 0.000694 -0.000621 -0.000621 +P 14.66129 11.71473 11.71473 0.005484 0.003972 0.003972 +P 11.71473 14.66129 11.71473 0.003972 0.005484 0.003972 +P 11.71473 11.71473 14.66129 0.003972 0.003972 0.005484 +P 14.58402 11.69798 5.90465 -0.002057 -0.007457 -0.003089 +P 11.69798 14.58402 5.90465 -0.007457 -0.002057 -0.003089 +P 14.58402 5.90465 11.69798 -0.002057 -0.003089 -0.007457 +P 11.69798 5.90465 14.58402 -0.007457 -0.003089 -0.002057 +P 5.90465 14.58402 11.69798 -0.003089 -0.002057 -0.007457 +P 5.90465 11.69798 14.58402 -0.003089 -0.007457 -0.002057 +P 14.6392 5.84547 5.84547 -0.000467 0.000388 0.000388 +P 11.70705 11.70705 2.92275 -0.000779 -0.000779 0.002521 +P 11.70705 2.92275 11.70705 -0.000779 0.002521 -0.000779 +P 5.84547 14.6392 5.84547 0.000388 -0.000467 0.000388 +P 5.84547 5.84547 14.6392 0.000388 0.000388 -0.000467 +P 2.92275 11.70705 11.70705 0.002521 -0.000779 -0.000779 +P 11.71044 5.8483 2.9242 -0.000455 -0.000263 5.9e-5 +P 11.71044 2.9242 5.8483 -0.000455 5.9e-5 -0.000263 +P 5.8483 11.71044 2.9242 -0.000263 -0.000455 5.9e-5 +P 2.9242 11.71044 5.8483 5.9e-5 -0.000455 -0.000263 +P 5.8483 2.9242 11.71044 -0.000263 5.9e-5 -0.000455 +P 2.9242 5.8483 11.71044 5.9e-5 -0.000263 -0.000455 +P 5.86097 5.86097 2.93378 0.000825 0.000825 0.001335 +P 5.86097 2.93378 5.86097 0.000825 0.001335 0.000825 +P 2.93378 5.86097 5.86097 0.001335 0.000825 0.000825 +P 14.60963 14.60963 8.78315 0.002332 0.002332 0.003239 +P 14.60963 8.78315 14.60963 0.002332 0.003239 0.002332 +P 8.78315 14.60963 14.60963 0.003239 0.002332 0.002332 +P 14.66024 8.78842 2.90127 -0.000399 -0.000211 0.001952 +P 14.66024 2.90127 8.78842 -0.000399 0.001952 -0.000211 +P 8.78842 14.66024 2.90127 -0.000211 -0.000399 0.001952 +P 8.78842 2.90127 14.66024 -0.000211 0.001952 -0.000399 +P 2.90127 14.66024 8.78842 0.001952 -0.000399 -0.000211 +P 2.90127 8.78842 14.66024 0.001952 -0.000211 -0.000399 +P 8.78318 2.9152 2.9152 0.002722 0.001096 0.001096 +P 2.9152 8.78318 2.9152 0.001096 0.002722 0.001096 +P 2.9152 2.9152 8.78318 0.001096 0.001096 0.002722 +P 0.00393 11.70834 8.77811 0.003393 -0.00113 -0.000332 +P 0.00393 8.77811 11.70834 0.003393 -0.000332 -0.00113 +P 11.70834 0.00393 8.77811 -0.00113 0.003393 -0.000332 +P 8.77811 0.00393 11.70834 -0.000332 0.003393 -0.00113 +P 11.70834 8.77811 0.00393 -0.00113 -0.000332 0.003393 +P 8.77811 11.70834 0.00393 -0.000332 -0.00113 0.003393 +P 17.56069 8.7831 5.85491 0.000571 0.000714 0.000546 +P 17.56069 5.85491 8.7831 0.000571 0.000546 0.000714 +P 8.7831 17.56069 5.85491 0.000714 0.000571 0.000546 +P 5.85491 17.56069 8.7831 0.000546 0.000571 0.000714 +P 8.7831 5.85491 17.56069 0.000714 0.000546 0.000571 +P 5.85491 8.7831 17.56069 0.000546 0.000714 0.000571 +P 14.63762 14.63762 14.63762 0.003658 0.003658 0.003658 +P 14.62841 14.62841 2.93302 -0.002857 -0.002857 0.003038 +P 14.62841 2.93302 14.62841 -0.002857 0.003038 -0.002857 +P 2.93302 14.62841 14.62841 0.003038 -0.002857 -0.002857 +P 14.63319 2.92504 2.92504 -0.003403 -0.000162 -0.000162 +P 2.92504 14.63319 2.92504 -0.000162 -0.003403 -0.000162 +P 2.92504 2.92504 14.63319 -0.000162 -0.000162 -0.003403 +P 2.92853 2.92853 2.92853 0.002395 0.002395 0.002395 +P 17.56078 14.63672 11.70819 0.004525 0.001929 0.000718 +P 17.56078 11.70819 14.63672 0.004525 0.000718 0.001929 +P 14.63672 17.56078 11.70819 0.001929 0.004525 0.000718 +P 14.63672 11.70819 17.56078 0.001929 0.000718 0.004525 +P 11.70819 17.56078 14.63672 0.000718 0.004525 0.001929 +P 11.70819 14.63672 17.56078 0.000718 0.001929 0.004525 +P 17.55475 14.63148 5.85545 -0.002491 -0.003434 0.000448 +P 14.63148 17.55475 5.85545 -0.003434 -0.002491 0.000448 +P 17.55475 5.85545 14.63148 -0.002491 0.000448 -0.003434 +P 14.63148 5.85545 17.55475 -0.003434 0.000448 -0.002491 +P 17.54762 11.70338 2.93763 0.000574 -0.001336 0.001708 +P 5.85545 17.55475 14.63148 0.000448 -0.002491 -0.003434 +P 5.85545 14.63148 17.55475 0.000448 -0.003434 -0.002491 +P 11.70338 17.54762 2.93763 -0.001336 0.000574 0.001708 +P 17.54762 2.93763 11.70338 0.000574 0.001708 -0.001336 +P 11.70338 2.93763 17.54762 -0.001336 0.001708 0.000574 +P 0.00221 5.85256 2.92362 -0.001796 0.001993 0.001001 +P 2.93763 17.54762 11.70338 0.001708 0.000574 -0.001336 +P 0.00221 2.92362 5.85256 -0.001796 0.001001 0.001993 +P 2.93763 11.70338 17.54762 0.001708 -0.001336 0.000574 +P 5.85256 0.00221 2.92362 0.001993 -0.001796 0.001001 +P 2.92362 0.00221 5.85256 0.001001 -0.001796 0.001993 +P 5.85256 2.92362 0.00221 0.001993 0.001001 -0.001796 +P 2.92362 5.85256 0.00221 0.001001 0.001993 -0.001796 +P 17.54688 17.54688 8.78893 0.00133 0.00133 0.000655 +P 17.54688 8.78893 17.54688 0.00133 0.000655 0.00133 +P 8.78893 17.54688 17.54688 0.000655 0.00133 0.00133 +P 0.00111 0.00111 14.63302 0.000321 0.000321 -0.002605 +P 0.00111 14.63302 0.00111 0.000321 -0.002605 0.000321 +P 14.63302 0.00111 0.00111 -0.002605 0.000321 0.000321 +P 17.56052 17.56052 2.92722 -0.002189 -0.002189 0.000268 +P 17.56052 2.92722 17.56052 -0.002189 0.000268 -0.002189 +P 2.92722 17.56052 17.56052 0.000268 -0.002189 -0.002189 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74780034 stress="-9.01319 0.08586 0.08586 0.08586 -9.01319 0.08586 0.08586 0.08586 -9.01319" pbc="T T T" +In 8.86484 8.86484 8.86484 -0.015709 -0.015709 -0.015709 +In 10.33236 7.29932 7.29932 -0.012408 -0.011339 -0.011339 +In 7.29932 10.33236 7.29932 -0.011339 -0.012408 -0.011339 +In 7.29932 7.29932 10.33236 -0.011339 -0.011339 -0.012408 +In 13.11431 10.18107 7.34521 -0.009218 0.009547 0.020915 +In 13.11431 7.34521 10.18107 -0.009218 0.020915 0.009547 +In 10.18107 13.11431 7.34521 0.009547 -0.009218 0.020915 +In 10.18107 7.34521 13.11431 0.009547 0.020915 -0.009218 +In 7.34521 13.11431 10.18107 0.020915 -0.009218 0.009547 +In 7.34521 10.18107 13.11431 0.020915 0.009547 -0.009218 +In 10.24384 10.24384 4.39148 -0.00673 -0.00673 -0.008107 +In 10.24384 4.39148 10.24384 -0.00673 -0.008107 -0.00673 +In 4.39148 10.24384 10.24384 -0.008107 -0.00673 -0.00673 +In 7.32184 7.32184 4.41949 0.007312 0.007312 -0.008553 +In 7.32184 4.41949 7.32184 0.007312 -0.008553 0.007312 +In 4.41949 7.32184 7.32184 -0.008553 0.007312 0.007312 +In 13.17031 13.17031 10.29287 -0.00977 -0.00977 -0.011626 +In 13.17031 10.29287 13.17031 -0.00977 -0.011626 -0.00977 +In 10.29287 13.17031 13.17031 -0.011626 -0.00977 -0.00977 +In 13.21104 7.31397 4.34852 0.002208 0.004082 -0.004562 +In 13.21104 4.34852 7.31397 0.002208 -0.004562 0.004082 +In 7.31397 13.21104 4.34852 0.004082 0.002208 -0.004562 +In 4.34852 13.21104 7.31397 -0.004562 0.002208 0.004082 +In 7.31397 4.34852 13.21104 0.004082 -0.004562 0.002208 +In 4.34852 7.31397 13.21104 -0.004562 0.004082 0.002208 +In 10.23566 4.38691 4.38691 0.001541 -0.005556 -0.005556 +In 4.38691 10.23566 4.38691 -0.005556 0.001541 -0.005556 +In 4.38691 4.38691 10.23566 -0.005556 -0.005556 0.001541 +In 16.11327 10.24456 10.24456 -0.00064 0.001094 0.001094 +In 10.24456 16.11327 10.24456 0.001094 -0.00064 0.001094 +In 10.24456 10.24456 16.11327 0.001094 0.001094 -0.00064 +In 16.10243 7.3062 7.3062 0.000385 0.001091 0.001091 +In 13.16283 13.16283 4.39719 -0.001526 -0.001526 0.0037 +In 13.16283 4.39719 13.16283 -0.001526 0.0037 -0.001526 +In 7.3062 16.10243 7.3062 0.001091 0.000385 0.001091 +In 7.3062 7.3062 16.10243 0.001091 0.001091 0.000385 +In 4.39719 13.16283 13.16283 0.0037 -0.001526 -0.001526 +In 10.24239 7.3165 1.47183 0.00058 -0.000468 -0.000741 +In 7.3165 10.24239 1.47183 -0.000468 0.00058 -0.000741 +In 10.24239 1.47183 7.3165 0.00058 -0.000741 -0.000468 +In 7.3165 1.47183 10.24239 -0.000468 -0.000741 0.00058 +In 1.47183 10.24239 7.3165 -0.000741 0.00058 -0.000468 +In 1.47183 7.3165 10.24239 -0.000741 -0.000468 0.00058 +In 4.39356 4.39356 4.39356 0.001999 0.001999 0.001999 +In 16.09331 13.16488 7.31909 -0.00391 -0.002412 0.004187 +In 13.16488 16.09331 7.31909 -0.002412 -0.00391 0.004187 +In 16.09331 7.31909 13.16488 -0.00391 0.004187 -0.002412 +In 13.16488 7.31909 16.09331 -0.002412 0.004187 -0.00391 +In 7.31909 16.09331 13.16488 0.004187 -0.00391 -0.002412 +In 7.31909 13.16488 16.09331 0.004187 -0.002412 -0.00391 +In 16.07354 10.24637 4.41547 0.001141 -0.002442 -0.002337 +In 16.07354 4.41547 10.24637 0.001141 -0.002337 -0.002442 +In 10.24637 16.07354 4.41547 -0.002442 0.001141 -0.002337 +In 10.24637 4.41547 16.07354 -0.002442 -0.002337 0.001141 +In 4.41547 16.07354 10.24637 -0.002337 0.001141 -0.002442 +In 4.41547 10.24637 16.07354 -0.002337 -0.002442 0.001141 +In 13.1723 10.24685 1.46229 0.002475 -0.003054 0.000569 +In 10.24685 13.1723 1.46229 -0.003054 0.002475 0.000569 +In 13.1723 1.46229 10.24685 0.002475 0.000569 -0.003054 +In 10.24685 1.46229 13.1723 -0.003054 0.000569 0.002475 +In 1.46229 13.1723 10.24685 0.000569 0.002475 -0.003054 +In 1.46229 10.24685 13.1723 0.000569 -0.003054 0.002475 +In 7.31593 4.38996 1.46646 0.005903 -0.002012 -0.001081 +In 7.31593 1.46646 4.38996 0.005903 -0.001081 -0.002012 +In 4.38996 7.31593 1.46646 -0.002012 0.005903 -0.001081 +In 4.38996 1.46646 7.31593 -0.002012 -0.001081 0.005903 +In 1.46646 7.31593 4.38996 -0.001081 0.005903 -0.002012 +In 1.46646 4.38996 7.31593 -0.001081 -0.002012 0.005903 +In 16.11265 13.18344 13.18344 0.003967 0.002725 0.002725 +In 13.18344 16.11265 13.18344 0.002725 0.003967 0.002725 +In 13.18344 13.18344 16.11265 0.002725 0.002725 0.003967 +In 16.10373 4.38595 4.38595 -0.001214 -0.001624 -0.001624 +In 4.38595 16.10373 4.38595 -0.001624 -0.001214 -0.001624 +In 4.38595 4.38595 16.10373 -0.001624 -0.001624 -0.001214 +In 13.16909 4.38853 1.45925 -0.000482 -0.000646 -0.002711 +In 13.16909 1.45925 4.38853 -0.000482 -0.002711 -0.000646 +In 4.38853 13.16909 1.45925 -0.000646 -0.000482 -0.002711 +In 1.45925 13.16909 4.38853 -0.002711 -0.000482 -0.000646 +In 4.38853 1.45925 13.16909 -0.000646 -0.002711 -0.000482 +In 1.45925 4.38853 13.16909 -0.002711 -0.000646 -0.000482 +In 16.08091 16.08091 10.24649 0.002151 0.002151 -0.000246 +In 16.08091 10.24649 16.08091 0.002151 -0.000246 0.002151 +In 10.24649 16.08091 16.08091 -0.000246 0.002151 0.002151 +In 16.11009 7.31536 1.45044 -0.003824 0.005488 -0.001197 +In 16.11009 1.45044 7.31536 -0.003824 -0.001197 0.005488 +In 7.31536 16.11009 1.45044 0.005488 -0.003824 -0.001197 +In 1.45044 16.11009 7.31536 -0.001197 -0.003824 0.005488 +In 7.31536 1.45044 16.11009 0.005488 -0.001197 -0.003824 +In 1.45044 7.31536 16.11009 -0.001197 0.005488 -0.003824 +In 10.24618 1.45365 1.45365 -0.0006 0.000217 0.000217 +In 1.45365 10.24618 1.45365 0.000217 -0.0006 0.000217 +In 1.45365 1.45365 10.24618 0.000217 0.000217 -0.0006 +In 16.09586 16.09586 4.38921 -0.003002 -0.003002 0.001684 +In 16.09586 4.38921 16.09586 -0.003002 0.001684 -0.003002 +In 16.09792 13.16983 1.46714 0.00052 -0.001066 0.003482 +In 4.38921 16.09586 16.09586 0.001684 -0.003002 -0.003002 +In 13.16983 16.09792 1.46714 -0.001066 0.00052 0.003482 +In 16.09792 1.46714 13.16983 0.00052 0.003482 -0.001066 +In 13.16983 1.46714 16.09792 -0.001066 0.003482 0.00052 +In 1.46714 16.09792 13.16983 0.003482 0.00052 -0.001066 +In 1.46714 13.16983 16.09792 0.003482 -0.001066 0.00052 +In 4.38781 1.46498 1.46498 0.001907 -0.000908 -0.000908 +In 1.46498 4.38781 1.46498 -0.000908 0.001907 -0.000908 +In 1.46498 1.46498 4.38781 -0.000908 -0.000908 0.001907 +In 16.10116 16.10116 16.10116 0.002207 0.002207 0.002207 +In 16.09842 1.46399 1.46399 -0.003003 -0.000834 -0.000834 +In 1.46399 16.09842 1.46399 -0.000834 -0.003003 -0.000834 +In 1.46399 1.46399 16.09842 -0.000834 -0.000834 -0.003003 +P 10.30464 10.30464 10.30464 0.086641 0.086641 0.086641 +P 11.60331 11.60331 8.97394 0.010273 0.010273 0.008944 +P 11.60331 8.97394 11.60331 0.010273 0.008944 0.010273 +P 8.97394 11.60331 11.60331 0.008944 0.010273 0.010273 +P 11.74141 8.75441 5.7915 0.046725 0.025551 -0.050001 +P 11.74141 5.7915 8.75441 0.046725 -0.050001 0.025551 +P 8.75441 11.74141 5.7915 0.025551 0.046725 -0.050001 +P 8.75441 5.7915 11.74141 0.025551 -0.050001 0.046725 +P 5.7915 11.74141 8.75441 -0.050001 0.046725 0.025551 +P 5.7915 8.75441 11.74141 -0.050001 0.025551 0.046725 +P 8.8097 5.85757 5.85757 -0.027444 -0.038951 -0.038951 +P 5.85757 8.8097 5.85757 -0.038951 -0.027444 -0.038951 +P 5.85757 5.85757 8.8097 -0.038951 -0.038951 -0.027444 +P 14.64644 8.78229 8.78229 -0.007438 -0.001081 -0.001081 +P 8.78229 14.64644 8.78229 -0.001081 -0.007438 -0.001081 +P 8.78229 8.78229 14.64644 -0.001081 -0.001081 -0.007438 +P 8.77817 8.77817 2.93198 -0.000785 -0.000785 0.000925 +P 8.77817 2.93198 8.77817 -0.000785 0.000925 -0.000785 +P 2.93198 8.77817 8.77817 0.000925 -0.000785 -0.000785 +P 14.66151 11.71482 11.71482 0.003433 0.004031 0.004031 +P 11.71482 14.66151 11.71482 0.004031 0.003433 0.004031 +P 11.71482 11.71482 14.66151 0.004031 0.004031 0.003433 +P 14.58404 11.6976 5.90453 -0.003523 -0.003132 -0.002208 +P 11.6976 14.58404 5.90453 -0.003132 -0.003523 -0.002208 +P 14.58404 5.90453 11.6976 -0.003523 -0.002208 -0.003132 +P 11.6976 5.90453 14.58404 -0.003132 -0.002208 -0.003523 +P 5.90453 14.58404 11.6976 -0.002208 -0.003523 -0.003132 +P 5.90453 11.6976 14.58404 -0.002208 -0.003132 -0.003523 +P 14.63912 5.84548 5.84548 0.000788 0.000351 0.000351 +P 11.70703 11.70703 2.9227 -0.000743 -0.000743 0.004702 +P 11.70703 2.9227 11.70703 -0.000743 0.004702 -0.000743 +P 5.84548 14.63912 5.84548 0.000351 0.000788 0.000351 +P 5.84548 5.84548 14.63912 0.000351 0.000351 0.000788 +P 2.9227 11.70703 11.70703 0.004702 -0.000743 -0.000743 +P 11.71044 5.84836 2.92423 -0.000755 -0.001464 -0.000488 +P 11.71044 2.92423 5.84836 -0.000755 -0.000488 -0.001464 +P 5.84836 11.71044 2.92423 -0.001464 -0.000755 -0.000488 +P 2.92423 11.71044 5.84836 -0.000488 -0.000755 -0.001464 +P 5.84836 2.92423 11.71044 -0.001464 -0.000488 -0.000755 +P 2.92423 5.84836 11.71044 -0.000488 -0.001464 -0.000755 +P 5.861 5.861 2.93374 0.000522 0.000522 0.002975 +P 5.861 2.93374 5.861 0.000522 0.002975 0.000522 +P 2.93374 5.861 5.861 0.002975 0.000522 0.000522 +P 14.60968 14.60968 8.78338 0.002401 0.002401 -0.000102 +P 14.60968 8.78338 14.60968 0.002401 -0.000102 0.002401 +P 8.78338 14.60968 14.60968 -0.000102 0.002401 0.002401 +P 14.6601 8.78847 2.90136 0.002331 -0.001339 0.001054 +P 14.6601 2.90136 8.78847 0.002331 0.001054 -0.001339 +P 8.78847 14.6601 2.90136 -0.001339 0.002331 0.001054 +P 8.78847 2.90136 14.6601 -0.001339 0.001054 0.002331 +P 2.90136 14.6601 8.78847 0.001054 0.002331 -0.001339 +P 2.90136 8.78847 14.6601 0.001054 -0.001339 0.002331 +P 8.78325 2.9153 2.9153 0.002512 -0.000284 -0.000284 +P 2.9153 8.78325 2.9153 -0.000284 0.002512 -0.000284 +P 2.9153 2.9153 8.78325 -0.000284 -0.000284 0.002512 +P 0.00407 11.70831 8.77815 0.001993 -0.001004 -0.001248 +P 0.00407 8.77815 11.70831 0.001993 -0.001248 -0.001004 +P 11.70831 0.00407 8.77815 -0.001004 0.001993 -0.001248 +P 8.77815 0.00407 11.70831 -0.001248 0.001993 -0.001004 +P 11.70831 8.77815 0.00407 -0.001004 -0.001248 0.001993 +P 8.77815 11.70831 0.00407 -0.001248 -0.001004 0.001993 +P 17.56076 8.78309 5.85495 -0.000657 0.001173 3.9e-5 +P 17.56076 5.85495 8.78309 -0.000657 3.9e-5 0.001173 +P 8.78309 17.56076 5.85495 0.001173 -0.000657 3.9e-5 +P 5.85495 17.56076 8.78309 3.9e-5 -0.000657 0.001173 +P 8.78309 5.85495 17.56076 0.001173 3.9e-5 -0.000657 +P 5.85495 8.78309 17.56076 3.9e-5 0.001173 -0.000657 +P 14.63769 14.63769 14.63769 0.003791 0.003791 0.003791 +P 14.62829 14.62829 2.93308 -0.001629 -0.001629 0.003307 +P 14.62829 2.93308 14.62829 -0.001629 0.003307 -0.001629 +P 2.93308 14.62829 14.62829 0.003307 -0.001629 -0.001629 +P 14.63306 2.92507 2.92507 -0.002168 -0.000741 -0.000741 +P 2.92507 14.63306 2.92507 -0.000741 -0.002168 -0.000741 +P 2.92507 2.92507 14.63306 -0.000741 -0.000741 -0.002168 +P 2.9286 2.9286 2.9286 0.001868 0.001868 0.001868 +P 17.5609 14.63678 11.70819 0.004197 0.001719 0.000965 +P 17.5609 11.70819 14.63678 0.004197 0.000965 0.001719 +P 14.63678 17.5609 11.70819 0.001719 0.004197 0.000965 +P 14.63678 11.70819 17.5609 0.001719 0.000965 0.004197 +P 11.70819 17.5609 14.63678 0.000965 0.004197 0.001719 +P 11.70819 14.63678 17.5609 0.000965 0.001719 0.004197 +P 17.55472 14.63139 5.85556 -0.003077 -0.003264 -0.001663 +P 14.63139 17.55472 5.85556 -0.003264 -0.003077 -0.001663 +P 17.55472 5.85556 14.63139 -0.003077 -0.001663 -0.003264 +P 14.63139 5.85556 17.55472 -0.003264 -0.001663 -0.003077 +P 17.54763 11.7032 2.93764 0.000657 0.001768 0.00231 +P 5.85556 17.55472 14.63139 -0.001663 -0.003077 -0.003264 +P 5.85556 14.63139 17.55472 -0.001663 -0.003264 -0.003077 +P 11.7032 17.54763 2.93764 0.001768 0.000657 0.00231 +P 17.54763 2.93764 11.7032 0.000657 0.00231 0.001768 +P 11.7032 2.93764 17.54763 0.001768 0.00231 0.000657 +P 0.00215 5.85269 2.92362 -0.001407 0.000132 0.001481 +P 2.93764 17.54763 11.7032 0.00231 0.000657 0.001768 +P 0.00215 2.92362 5.85269 -0.001407 0.001481 0.000132 +P 2.93764 11.7032 17.54763 0.00231 0.001768 0.000657 +P 5.85269 0.00215 2.92362 0.000132 -0.001407 0.001481 +P 2.92362 0.00215 5.85269 0.001481 -0.001407 0.000132 +P 5.85269 2.92362 0.00215 0.000132 0.001481 -0.001407 +P 2.92362 5.85269 0.00215 0.001481 0.000132 -0.001407 +P 17.54691 17.54691 8.78906 0.001382 0.001382 -0.001682 +P 17.54691 8.78906 17.54691 0.001382 -0.001682 0.001382 +P 8.78906 17.54691 17.54691 -0.001682 0.001382 0.001382 +P 0.0011 0.0011 14.63288 0.000765 0.000765 -0.000929 +P 0.0011 14.63288 0.0011 0.000765 -0.000929 0.000765 +P 14.63288 0.0011 0.0011 -0.000929 0.000765 0.000765 +P 17.56047 17.56047 2.92725 -0.002175 -0.002175 -0.000279 +P 17.56047 2.92725 17.56047 -0.002175 -0.000279 -0.002175 +P 2.92725 17.56047 17.56047 -0.000279 -0.002175 -0.002175 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75072896 stress="-9.01388 0.0791 0.0791 0.0791 -9.01388 0.0791 0.0791 0.0791 -9.01388" pbc="T T T" +In 8.86514 8.86514 8.86514 -0.001882 -0.001882 -0.001882 +In 10.33268 7.29764 7.29764 -0.004322 -0.004418 -0.004418 +In 7.29764 10.33268 7.29764 -0.004418 -0.004322 -0.004418 +In 7.29764 7.29764 10.33268 -0.004418 -0.004418 -0.004322 +In 13.1138 10.18166 7.34632 -0.003586 0.004501 0.011093 +In 13.1138 7.34632 10.18166 -0.003586 0.011093 0.004501 +In 10.18166 13.1138 7.34632 0.004501 -0.003586 0.011093 +In 10.18166 7.34632 13.1138 0.004501 0.011093 -0.003586 +In 7.34632 13.1138 10.18166 0.011093 -0.003586 0.004501 +In 7.34632 10.18166 13.1138 0.011093 0.004501 -0.003586 +In 10.24348 10.24348 4.39105 -0.002666 -0.002666 -0.010004 +In 10.24348 4.39105 10.24348 -0.002666 -0.010004 -0.002666 +In 4.39105 10.24348 10.24348 -0.010004 -0.002666 -0.002666 +In 7.32222 7.32222 4.41902 0.00237 0.00237 -0.011015 +In 7.32222 4.41902 7.32222 0.00237 -0.011015 0.00237 +In 4.41902 7.32222 7.32222 -0.011015 0.00237 0.00237 +In 13.1698 13.1698 10.29223 -0.000421 -0.000421 -0.005264 +In 13.1698 10.29223 13.1698 -0.000421 -0.005264 -0.000421 +In 10.29223 13.1698 13.1698 -0.005264 -0.000421 -0.000421 +In 13.21117 7.31413 4.34826 0.009451 -0.00384 -0.009838 +In 13.21117 4.34826 7.31413 0.009451 -0.009838 -0.00384 +In 7.31413 13.21117 4.34826 -0.00384 0.009451 -0.009838 +In 4.34826 13.21117 7.31413 -0.009838 0.009451 -0.00384 +In 7.31413 4.34826 13.21117 -0.00384 -0.009838 0.009451 +In 4.34826 7.31413 13.21117 -0.009838 -0.00384 0.009451 +In 10.23578 4.38661 4.38661 0.004818 -0.008765 -0.008765 +In 4.38661 10.23578 4.38661 -0.008765 0.004818 -0.008765 +In 4.38661 4.38661 10.23578 -0.008765 -0.008765 0.004818 +In 16.11324 10.24463 10.24463 -0.000599 0.000931 0.000931 +In 10.24463 16.11324 10.24463 0.000931 -0.000599 0.000931 +In 10.24463 10.24463 16.11324 0.000931 0.000931 -0.000599 +In 16.10244 7.30627 7.30627 -6.0e-6 -0.00034 -0.00034 +In 13.16275 13.16275 4.39739 -0.001974 -0.001974 0.002413 +In 13.16275 4.39739 13.16275 -0.001974 0.002413 -0.001974 +In 7.30627 16.10244 7.30627 -0.00034 -6.0e-6 -0.00034 +In 7.30627 7.30627 16.10244 -0.00034 -0.00034 -6.0e-6 +In 4.39739 13.16275 13.16275 0.002413 -0.001974 -0.001974 +In 10.24243 7.31647 1.47179 0.000476 -0.001152 -0.000131 +In 7.31647 10.24243 1.47179 -0.001152 0.000476 -0.000131 +In 10.24243 1.47179 7.31647 0.000476 -0.000131 -0.001152 +In 7.31647 1.47179 10.24243 -0.001152 -0.000131 0.000476 +In 1.47179 10.24243 7.31647 -0.000131 0.000476 -0.001152 +In 1.47179 7.31647 10.24243 -0.000131 -0.001152 0.000476 +In 4.39368 4.39368 4.39368 0.001846 0.001846 0.001846 +In 16.0931 13.16476 7.3193 -0.003582 -0.002744 0.001135 +In 13.16476 16.0931 7.3193 -0.002744 -0.003582 0.001135 +In 16.0931 7.3193 13.16476 -0.003582 0.001135 -0.002744 +In 13.16476 7.3193 16.0931 -0.002744 0.001135 -0.003582 +In 7.3193 16.0931 13.16476 0.001135 -0.003582 -0.002744 +In 7.3193 13.16476 16.0931 0.001135 -0.002744 -0.003582 +In 16.0736 10.24628 4.41535 0.000589 -0.002301 -0.001553 +In 16.0736 4.41535 10.24628 0.000589 -0.001553 -0.002301 +In 10.24628 16.0736 4.41535 -0.002301 0.000589 -0.001553 +In 10.24628 4.41535 16.0736 -0.002301 -0.001553 0.000589 +In 4.41535 16.0736 10.24628 -0.001553 0.000589 -0.002301 +In 4.41535 10.24628 16.0736 -0.001553 -0.002301 0.000589 +In 13.17243 10.24668 1.46232 0.000837 -0.00038 0.002259 +In 10.24668 13.17243 1.46232 -0.00038 0.000837 0.002259 +In 13.17243 1.46232 10.24668 0.000837 0.002259 -0.00038 +In 10.24668 1.46232 13.17243 -0.00038 0.002259 0.000837 +In 1.46232 13.17243 10.24668 0.002259 0.000837 -0.00038 +In 1.46232 10.24668 13.17243 0.002259 -0.00038 0.000837 +In 7.31625 4.38986 1.4664 0.001818 -0.000722 0.000154 +In 7.31625 1.4664 4.38986 0.001818 0.000154 -0.000722 +In 4.38986 7.31625 1.4664 -0.000722 0.001818 0.000154 +In 4.38986 1.4664 7.31625 -0.000722 0.000154 0.001818 +In 1.4664 7.31625 4.38986 0.000154 0.001818 -0.000722 +In 1.4664 4.38986 7.31625 0.000154 -0.000722 0.001818 +In 16.11286 13.18359 13.18359 0.004491 0.003566 0.003566 +In 13.18359 16.11286 13.18359 0.003566 0.004491 0.003566 +In 13.18359 13.18359 16.11286 0.003566 0.003566 0.004491 +In 16.10365 4.38586 4.38586 -0.000792 -0.001044 -0.001044 +In 4.38586 16.10365 4.38586 -0.001044 -0.000792 -0.001044 +In 4.38586 4.38586 16.10365 -0.001044 -0.001044 -0.000792 +In 13.16908 4.38849 1.4591 0.000259 0.000185 -0.001603 +In 13.16908 1.4591 4.38849 0.000259 -0.001603 0.000185 +In 4.38849 13.16908 1.4591 0.000185 0.000259 -0.001603 +In 1.4591 13.16908 4.38849 -0.001603 0.000259 0.000185 +In 4.38849 1.4591 13.16908 0.000185 -0.001603 0.000259 +In 1.4591 4.38849 13.16908 -0.001603 0.000185 0.000259 +In 16.08102 16.08102 10.24647 0.002392 0.002392 0.001154 +In 16.08102 10.24647 16.08102 0.002392 0.001154 0.002392 +In 10.24647 16.08102 16.08102 0.001154 0.002392 0.002392 +In 16.10987 7.31562 1.45037 -0.002561 0.002296 -0.001266 +In 16.10987 1.45037 7.31562 -0.002561 -0.001266 0.002296 +In 7.31562 16.10987 1.45037 0.002296 -0.002561 -0.001266 +In 1.45037 16.10987 7.31562 -0.001266 -0.002561 0.002296 +In 7.31562 1.45037 16.10987 0.002296 -0.001266 -0.002561 +In 1.45037 7.31562 16.10987 -0.001266 0.002296 -0.002561 +In 10.24618 1.45366 1.45366 -0.00057 -2.5e-5 -2.5e-5 +In 1.45366 10.24618 1.45366 -2.5e-5 -0.00057 -2.5e-5 +In 1.45366 1.45366 10.24618 -2.5e-5 -2.5e-5 -0.00057 +In 16.09569 16.09569 4.3893 -0.002108 -0.002108 0.001186 +In 16.09569 4.3893 16.09569 -0.002108 0.001186 -0.002108 +In 16.09795 13.16979 1.46734 0.000275 9.5e-5 0.003244 +In 4.3893 16.09569 16.09569 0.001186 -0.002108 -0.002108 +In 13.16979 16.09795 1.46734 9.5e-5 0.000275 0.003244 +In 16.09795 1.46734 13.16979 0.000275 0.003244 9.5e-5 +In 13.16979 1.46734 16.09795 9.5e-5 0.003244 0.000275 +In 1.46734 16.09795 13.16979 0.003244 0.000275 9.5e-5 +In 1.46734 13.16979 16.09795 0.003244 9.5e-5 0.000275 +In 4.3879 1.46492 1.46492 0.001175 -0.000412 -0.000412 +In 1.46492 4.3879 1.46492 -0.000412 0.001175 -0.000412 +In 1.46492 1.46492 4.3879 -0.000412 -0.000412 0.001175 +In 16.10129 16.10129 16.10129 0.002566 0.002566 0.002566 +In 16.09826 1.46394 1.46394 -0.001405 -0.000434 -0.000434 +In 1.46394 16.09826 1.46394 -0.000434 -0.001405 -0.000434 +In 1.46394 1.46394 16.09826 -0.000434 -0.000434 -0.001405 +P 10.30932 10.30932 10.30932 0.034778 0.034778 0.034778 +P 11.60371 11.60371 8.97449 0.016796 0.016796 0.008993 +P 11.60371 8.97449 11.60371 0.016796 0.008993 0.016796 +P 8.97449 11.60371 11.60371 0.008993 0.016796 0.016796 +P 11.74383 8.75577 5.78891 0.023847 0.016689 -0.022417 +P 11.74383 5.78891 8.75577 0.023847 -0.022417 0.016689 +P 8.75577 11.74383 5.78891 0.016689 0.023847 -0.022417 +P 8.75577 5.78891 11.74383 0.016689 -0.022417 0.023847 +P 5.78891 11.74383 8.75577 -0.022417 0.023847 0.016689 +P 5.78891 8.75577 11.74383 -0.022417 0.016689 0.023847 +P 8.80827 5.85555 5.85555 -0.017972 -0.025549 -0.025549 +P 5.85555 8.80827 5.85555 -0.025549 -0.017972 -0.025549 +P 5.85555 5.85555 8.80827 -0.025549 -0.025549 -0.017972 +P 14.64607 8.78222 8.78222 -0.005759 0.001633 0.001633 +P 8.78222 14.64607 8.78222 0.001633 -0.005759 0.001633 +P 8.78222 8.78222 14.64607 0.001633 0.001633 -0.005759 +P 8.77813 8.77813 2.93203 -0.000461 -0.000461 -0.003336 +P 8.77813 2.93203 8.77813 -0.000461 -0.003336 -0.000461 +P 2.93203 8.77813 8.77813 -0.003336 -0.000461 -0.000461 +P 14.66173 11.71504 11.71504 -0.001468 0.002096 0.002096 +P 11.71504 14.66173 11.71504 0.002096 -0.001468 0.002096 +P 11.71504 11.71504 14.66173 0.002096 0.002096 -0.001468 +P 14.58386 11.69738 5.9044 -0.003015 -0.00174 0.002584 +P 11.69738 14.58386 5.9044 -0.00174 -0.003015 0.002584 +P 14.58386 5.9044 11.69738 -0.003015 0.002584 -0.00174 +P 11.69738 5.9044 14.58386 -0.00174 0.002584 -0.003015 +P 5.9044 14.58386 11.69738 0.002584 -0.003015 -0.00174 +P 5.9044 11.69738 14.58386 0.002584 -0.00174 -0.003015 +P 14.63915 5.8455 5.8455 -0.000645 0.000273 0.000273 +P 11.70699 11.70699 2.92294 -0.000479 -0.000479 -0.000619 +P 11.70699 2.92294 11.70699 -0.000479 -0.000619 -0.000479 +P 5.8455 14.63915 5.8455 0.000273 -0.000645 0.000273 +P 5.8455 5.8455 14.63915 0.000273 0.000273 -0.000645 +P 2.92294 11.70699 11.70699 -0.000619 -0.000479 -0.000479 +P 11.7104 5.84829 2.92421 7.0e-6 -0.000531 -0.000276 +P 11.7104 2.92421 5.84829 7.0e-6 -0.000276 -0.000531 +P 5.84829 11.7104 2.92421 -0.000531 7.0e-6 -0.000276 +P 2.92421 11.7104 5.84829 -0.000276 7.0e-6 -0.000531 +P 5.84829 2.92421 11.7104 -0.000531 -0.000276 7.0e-6 +P 2.92421 5.84829 11.7104 -0.000276 -0.000531 7.0e-6 +P 5.86103 5.86103 2.93389 0.001047 0.001047 -0.001763 +P 5.86103 2.93389 5.86103 0.001047 -0.001763 0.001047 +P 2.93389 5.86103 5.86103 -0.001763 0.001047 0.001047 +P 14.60981 14.60981 8.78341 0.000852 0.000852 0.001886 +P 14.60981 8.78341 14.60981 0.000852 0.001886 0.000852 +P 8.78341 14.60981 14.60981 0.001886 0.000852 0.000852 +P 14.6602 8.78841 2.90143 0.003504 -0.000688 -0.001492 +P 14.6602 2.90143 8.78841 0.003504 -0.001492 -0.000688 +P 8.78841 14.6602 2.90143 -0.000688 0.003504 -0.001492 +P 8.78841 2.90143 14.6602 -0.000688 -0.001492 0.003504 +P 2.90143 14.6602 8.78841 -0.001492 0.003504 -0.000688 +P 2.90143 8.78841 14.6602 -0.001492 -0.000688 0.003504 +P 8.78339 2.9153 2.9153 0.002808 -0.002473 -0.002473 +P 2.9153 8.78339 2.9153 -0.002473 0.002808 -0.002473 +P 2.9153 2.9153 8.78339 -0.002473 -0.002473 0.002808 +P 0.0042 11.70825 8.77809 0.000724 -0.000926 -0.000422 +P 0.0042 8.77809 11.70825 0.000724 -0.000422 -0.000926 +P 11.70825 0.0042 8.77809 -0.000926 0.000724 -0.000422 +P 8.77809 0.0042 11.70825 -0.000422 0.000724 -0.000926 +P 11.70825 8.77809 0.0042 -0.000926 -0.000422 0.000724 +P 8.77809 11.70825 0.0042 -0.000422 -0.000926 0.000724 +P 17.56074 8.78315 5.85496 -0.001095 0.001452 0.001005 +P 17.56074 5.85496 8.78315 -0.001095 0.001005 0.001452 +P 8.78315 17.56074 5.85496 0.001452 -0.001095 0.001005 +P 5.85496 17.56074 8.78315 0.001005 -0.001095 0.001452 +P 8.78315 5.85496 17.56074 0.001452 0.001005 -0.001095 +P 5.85496 8.78315 17.56074 0.001005 0.001452 -0.001095 +P 14.6379 14.6379 14.6379 0.002788 0.002788 0.002788 +P 14.62818 14.62818 2.93326 -0.001718 -0.001718 0.0024 +P 14.62818 2.93326 14.62818 -0.001718 0.0024 -0.001718 +P 2.93326 14.62818 14.62818 0.0024 -0.001718 -0.001718 +P 14.63292 2.92503 2.92503 -0.002245 -0.000741 -0.000741 +P 2.92503 14.63292 2.92503 -0.000741 -0.002245 -0.000741 +P 2.92503 2.92503 14.63292 -0.000741 -0.000741 -0.002245 +P 2.92871 2.92871 2.92871 0.000924 0.000924 0.000924 +P 17.56114 14.63688 11.70824 0.002524 0.00157 -0.000171 +P 17.56114 11.70824 14.63688 0.002524 -0.000171 0.00157 +P 14.63688 17.56114 11.70824 0.00157 0.002524 -0.000171 +P 14.63688 11.70824 17.56114 0.00157 -0.000171 0.002524 +P 11.70824 17.56114 14.63688 -0.000171 0.002524 0.00157 +P 11.70824 14.63688 17.56114 -0.000171 0.00157 0.002524 +P 17.55456 14.63121 5.85549 -0.00237 -0.002679 0.000582 +P 14.63121 17.55456 5.85549 -0.002679 -0.00237 0.000582 +P 17.55456 5.85549 14.63121 -0.00237 0.000582 -0.002679 +P 14.63121 5.85549 17.55456 -0.002679 0.000582 -0.00237 +P 17.54766 11.70327 2.93777 0.000406 0.00044 0.001346 +P 5.85549 17.55456 14.63121 0.000582 -0.00237 -0.002679 +P 5.85549 14.63121 17.55456 0.000582 -0.002679 -0.00237 +P 11.70327 17.54766 2.93777 0.00044 0.000406 0.001346 +P 17.54766 2.93777 11.70327 0.000406 0.001346 0.00044 +P 11.70327 2.93777 17.54766 0.00044 0.001346 0.000406 +P 0.00207 5.85272 2.9237 -0.001986 0.001513 -4.7e-5 +P 2.93777 17.54766 11.70327 0.001346 0.000406 0.00044 +P 0.00207 2.9237 5.85272 -0.001986 -4.7e-5 0.001513 +P 2.93777 11.70327 17.54766 0.001346 0.00044 0.000406 +P 5.85272 0.00207 2.9237 0.001513 -0.001986 -4.7e-5 +P 2.9237 0.00207 5.85272 -4.7e-5 -0.001986 0.001513 +P 5.85272 2.9237 0.00207 0.001513 -4.7e-5 -0.001986 +P 2.9237 5.85272 0.00207 -4.7e-5 0.001513 -0.001986 +P 17.54698 17.54698 8.78899 0.000827 0.000827 -0.000766 +P 17.54698 8.78899 17.54698 0.000827 -0.000766 0.000827 +P 8.78899 17.54698 17.54698 -0.000766 0.000827 0.000827 +P 0.00114 0.00114 14.63281 0.000371 0.000371 -0.001684 +P 0.00114 14.63281 0.00114 0.000371 -0.001684 0.000371 +P 14.63281 0.00114 0.00114 -0.001684 0.000371 0.000371 +P 17.56035 17.56035 2.92725 -0.001927 -0.001927 -5.0e-6 +P 17.56035 2.92725 17.56035 -0.001927 -5.0e-6 -0.001927 +P 2.92725 17.56035 17.56035 -5.0e-6 -0.001927 -0.001927 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75167523 stress="-9.01383 0.0721 0.0721 0.0721 -9.01383 0.0721 0.0721 0.0721 -9.01383" pbc="T T T" +In 8.86544 8.86544 8.86544 0.011725 0.011725 0.011725 +In 10.33301 7.29591 7.29591 0.003905 0.002616 0.002616 +In 7.29591 10.33301 7.29591 0.002616 0.003905 0.002616 +In 7.29591 7.29591 10.33301 0.002616 0.002616 0.003905 +In 13.11327 10.18227 7.34747 0.002253 -0.000754 0.000827 +In 13.11327 7.34747 10.18227 0.002253 0.000827 -0.000754 +In 10.18227 13.11327 7.34747 -0.000754 0.002253 0.000827 +In 10.18227 7.34747 13.11327 -0.000754 0.000827 0.002253 +In 7.34747 13.11327 10.18227 0.000827 0.002253 -0.000754 +In 7.34747 10.18227 13.11327 0.000827 -0.000754 0.002253 +In 10.24312 10.24312 4.3906 0.001556 0.001556 -0.011915 +In 10.24312 4.3906 10.24312 0.001556 -0.011915 0.001556 +In 4.3906 10.24312 10.24312 -0.011915 0.001556 0.001556 +In 7.32261 7.32261 4.41854 -0.002762 -0.002762 -0.01354 +In 7.32261 4.41854 7.32261 -0.002762 -0.01354 -0.002762 +In 4.41854 7.32261 7.32261 -0.01354 -0.002762 -0.002762 +In 13.16926 13.16926 10.29156 0.0093 0.0093 0.001236 +In 13.16926 10.29156 13.16926 0.0093 0.001236 0.0093 +In 10.29156 13.16926 13.16926 0.001236 0.0093 0.0093 +In 13.21131 7.31428 4.34799 0.01695 -0.012066 -0.015272 +In 13.21131 4.34799 7.31428 0.01695 -0.015272 -0.012066 +In 7.31428 13.21131 4.34799 -0.012066 0.01695 -0.015272 +In 4.34799 13.21131 7.31428 -0.015272 0.01695 -0.012066 +In 7.31428 4.34799 13.21131 -0.012066 -0.015272 0.01695 +In 4.34799 7.31428 13.21131 -0.015272 -0.012066 0.01695 +In 10.2359 4.3863 4.3863 0.008185 -0.012032 -0.012032 +In 4.3863 10.2359 4.3863 -0.012032 0.008185 -0.012032 +In 4.3863 4.3863 10.2359 -0.012032 -0.012032 0.008185 +In 16.11321 10.2447 10.2447 -0.000558 0.000781 0.000781 +In 10.2447 16.11321 10.2447 0.000781 -0.000558 0.000781 +In 10.2447 10.2447 16.11321 0.000781 0.000781 -0.000558 +In 16.10245 7.30633 7.30633 -0.000402 -0.001823 -0.001823 +In 13.16267 13.16267 4.3976 -0.002459 -0.002459 0.001033 +In 13.16267 4.3976 13.16267 -0.002459 0.001033 -0.002459 +In 7.30633 16.10245 7.30633 -0.001823 -0.000402 -0.001823 +In 7.30633 7.30633 16.10245 -0.001823 -0.001823 -0.000402 +In 4.3976 13.16267 13.16267 0.001033 -0.002459 -0.002459 +In 10.24247 7.31643 1.47174 0.000389 -0.001863 0.000469 +In 7.31643 10.24247 1.47174 -0.001863 0.000389 0.000469 +In 10.24247 1.47174 7.31643 0.000389 0.000469 -0.001863 +In 7.31643 1.47174 10.24247 -0.001863 0.000469 0.000389 +In 1.47174 10.24247 7.31643 0.000469 0.000389 -0.001863 +In 1.47174 7.31643 10.24247 0.000469 -0.001863 0.000389 +In 4.3938 4.3938 4.3938 0.001702 0.001702 0.001702 +In 16.09289 13.16462 7.31952 -0.003242 -0.003055 -0.002013 +In 13.16462 16.09289 7.31952 -0.003055 -0.003242 -0.002013 +In 16.09289 7.31952 13.16462 -0.003242 -0.002013 -0.003055 +In 13.16462 7.31952 16.09289 -0.003055 -0.002013 -0.003242 +In 7.31952 16.09289 13.16462 -0.002013 -0.003242 -0.003055 +In 7.31952 13.16462 16.09289 -0.002013 -0.003055 -0.003242 +In 16.07365 10.24618 4.41524 2.6e-5 -0.00218 -0.000752 +In 16.07365 4.41524 10.24618 2.6e-5 -0.000752 -0.00218 +In 10.24618 16.07365 4.41524 -0.00218 2.6e-5 -0.000752 +In 10.24618 4.41524 16.07365 -0.00218 -0.000752 2.6e-5 +In 4.41524 16.07365 10.24618 -0.000752 2.6e-5 -0.00218 +In 4.41524 10.24618 16.07365 -0.000752 -0.00218 2.6e-5 +In 13.17256 10.2465 1.46235 -0.000868 0.002422 0.004008 +In 10.2465 13.17256 1.46235 0.002422 -0.000868 0.004008 +In 13.17256 1.46235 10.2465 -0.000868 0.004008 0.002422 +In 10.2465 1.46235 13.17256 0.002422 0.004008 -0.000868 +In 1.46235 13.17256 10.2465 0.004008 -0.000868 0.002422 +In 1.46235 10.2465 13.17256 0.004008 0.002422 -0.000868 +In 7.31657 4.38975 1.46634 -0.002437 0.000604 0.001437 +In 7.31657 1.46634 4.38975 -0.002437 0.001437 0.000604 +In 4.38975 7.31657 1.46634 0.000604 -0.002437 0.001437 +In 4.38975 1.46634 7.31657 0.000604 0.001437 -0.002437 +In 1.46634 7.31657 4.38975 0.001437 -0.002437 0.000604 +In 1.46634 4.38975 7.31657 0.001437 0.000604 -0.002437 +In 16.11309 13.18375 13.18375 0.005013 0.004417 0.004417 +In 13.18375 16.11309 13.18375 0.004417 0.005013 0.004417 +In 13.18375 13.18375 16.11309 0.004417 0.004417 0.005013 +In 16.10357 4.38576 4.38576 -0.000349 -0.000453 -0.000453 +In 4.38576 16.10357 4.38576 -0.000453 -0.000349 -0.000453 +In 4.38576 4.38576 16.10357 -0.000453 -0.000453 -0.000349 +In 13.16906 4.38846 1.45895 0.001059 0.001047 -0.000457 +In 13.16906 1.45895 4.38846 0.001059 -0.000457 0.001047 +In 4.38846 13.16906 1.45895 0.001047 0.001059 -0.000457 +In 1.45895 13.16906 4.38846 -0.000457 0.001059 0.001047 +In 4.38846 1.45895 13.16906 0.001047 -0.000457 0.001059 +In 1.45895 4.38846 13.16906 -0.000457 0.001047 0.001059 +In 16.08113 16.08113 10.24645 0.002628 0.002628 0.002574 +In 16.08113 10.24645 16.08113 0.002628 0.002574 0.002628 +In 10.24645 16.08113 16.08113 0.002574 0.002628 0.002628 +In 16.10964 7.31589 1.45029 -0.001267 -0.001021 -0.001329 +In 16.10964 1.45029 7.31589 -0.001267 -0.001329 -0.001021 +In 7.31589 16.10964 1.45029 -0.001021 -0.001267 -0.001329 +In 1.45029 16.10964 7.31589 -0.001329 -0.001267 -0.001021 +In 7.31589 1.45029 16.10964 -0.001021 -0.001329 -0.001267 +In 1.45029 7.31589 16.10964 -0.001329 -0.001021 -0.001267 +In 10.24618 1.45366 1.45366 -0.000595 -0.000274 -0.000274 +In 1.45366 10.24618 1.45366 -0.000274 -0.000595 -0.000274 +In 1.45366 1.45366 10.24618 -0.000274 -0.000274 -0.000595 +In 16.09553 16.09553 4.38939 -0.001176 -0.001176 0.000661 +In 16.09553 4.38939 16.09553 -0.001176 0.000661 -0.001176 +In 16.09798 13.16974 1.46753 6.0e-6 0.001283 0.002963 +In 4.38939 16.09553 16.09553 0.000661 -0.001176 -0.001176 +In 13.16974 16.09798 1.46753 0.001283 6.0e-6 0.002963 +In 16.09798 1.46753 13.16974 6.0e-6 0.002963 0.001283 +In 13.16974 1.46753 16.09798 0.001283 0.002963 6.0e-6 +In 1.46753 16.09798 13.16974 0.002963 6.0e-6 0.001283 +In 1.46753 13.16974 16.09798 0.002963 0.001283 6.0e-6 +In 4.38801 1.46486 1.46486 0.000432 0.000109 0.000109 +In 1.46486 4.38801 1.46486 0.000109 0.000432 0.000109 +In 1.46486 1.46486 4.38801 0.000109 0.000109 0.000432 +In 16.10142 16.10142 16.10142 0.002912 0.002912 0.002912 +In 16.09809 1.4639 1.4639 0.000186 -1.5e-5 -1.5e-5 +In 1.4639 16.09809 1.4639 -1.5e-5 0.000186 -1.5e-5 +In 1.4639 1.4639 16.09809 -1.5e-5 -1.5e-5 0.000186 +P 10.31416 10.31416 10.31416 -0.017925 -0.017925 -0.017925 +P 11.60413 11.60413 8.97506 0.023597 0.023597 0.008908 +P 11.60413 8.97506 11.60413 0.023597 0.008908 0.023597 +P 8.97506 11.60413 11.60413 0.008908 0.023597 0.023597 +P 11.74632 8.75717 5.78623 0.000437 0.007912 0.005858 +P 11.74632 5.78623 8.75717 0.000437 0.005858 0.007912 +P 8.75717 11.74632 5.78623 0.007912 0.000437 0.005858 +P 8.75717 5.78623 11.74632 0.007912 0.005858 0.000437 +P 5.78623 11.74632 8.75717 0.005858 0.000437 0.007912 +P 5.78623 8.75717 11.74632 0.005858 0.007912 0.000437 +P 8.80679 5.85347 5.85347 -0.008366 -0.011819 -0.011819 +P 5.85347 8.80679 5.85347 -0.011819 -0.008366 -0.011819 +P 5.85347 5.85347 8.80679 -0.011819 -0.011819 -0.008366 +P 14.64569 8.78214 8.78214 -0.004067 0.004425 0.004425 +P 8.78214 14.64569 8.78214 0.004425 -0.004067 0.004425 +P 8.78214 8.78214 14.64569 0.004425 0.004425 -0.004067 +P 8.77809 8.77809 2.93208 -0.000133 -0.000133 -0.007741 +P 8.77809 2.93208 8.77809 -0.000133 -0.007741 -0.000133 +P 2.93208 8.77809 8.77809 -0.007741 -0.000133 -0.000133 +P 14.66195 11.71528 11.71528 -0.006531 0.000105 0.000105 +P 11.71528 14.66195 11.71528 0.000105 -0.006531 0.000105 +P 11.71528 11.71528 14.66195 0.000105 0.000105 -0.006531 +P 14.58367 11.69715 5.90426 -0.002494 -0.000313 0.007529 +P 11.69715 14.58367 5.90426 -0.000313 -0.002494 0.007529 +P 14.58367 5.90426 11.69715 -0.002494 0.007529 -0.000313 +P 11.69715 5.90426 14.58367 -0.000313 0.007529 -0.002494 +P 5.90426 14.58367 11.69715 0.007529 -0.002494 -0.000313 +P 5.90426 11.69715 14.58367 0.007529 -0.000313 -0.002494 +P 14.63918 5.84552 5.84552 -0.002106 0.000199 0.000199 +P 11.70694 11.70694 2.92319 -0.000206 -0.000206 -0.00608 +P 11.70694 2.92319 11.70694 -0.000206 -0.00608 -0.000206 +P 5.84552 14.63918 5.84552 0.000199 -0.002106 0.000199 +P 5.84552 5.84552 14.63918 0.000199 0.000199 -0.002106 +P 2.92319 11.70694 11.70694 -0.00608 -0.000206 -0.000206 +P 11.71036 5.84822 2.92419 0.00079 0.000416 -6.3e-5 +P 11.71036 2.92419 5.84822 0.00079 -6.3e-5 0.000416 +P 5.84822 11.71036 2.92419 0.000416 0.00079 -6.3e-5 +P 2.92419 11.71036 5.84822 -6.3e-5 0.00079 0.000416 +P 5.84822 2.92419 11.71036 0.000416 -6.3e-5 0.00079 +P 2.92419 5.84822 11.71036 -6.3e-5 0.000416 0.00079 +P 5.86107 5.86107 2.93404 0.001596 0.001596 -0.006635 +P 5.86107 2.93404 5.86107 0.001596 -0.006635 0.001596 +P 2.93404 5.86107 5.86107 -0.006635 0.001596 0.001596 +P 14.60995 14.60995 8.78344 -0.000722 -0.000722 0.003939 +P 14.60995 8.78344 14.60995 -0.000722 0.003939 -0.000722 +P 8.78344 14.60995 14.60995 0.003939 -0.000722 -0.000722 +P 14.6603 8.78834 2.9015 0.004736 -2.0e-5 -0.00411 +P 14.6603 2.9015 8.78834 0.004736 -0.00411 -2.0e-5 +P 8.78834 14.6603 2.9015 -2.0e-5 0.004736 -0.00411 +P 8.78834 2.9015 14.6603 -2.0e-5 -0.00411 0.004736 +P 2.9015 14.6603 8.78834 -0.00411 0.004736 -2.0e-5 +P 2.9015 8.78834 14.6603 -0.00411 -2.0e-5 0.004736 +P 8.78354 2.9153 2.9153 0.00313 -0.004734 -0.004734 +P 2.9153 8.78354 2.9153 -0.004734 0.00313 -0.004734 +P 2.9153 2.9153 8.78354 -0.004734 -0.004734 0.00313 +P 0.00433 11.70819 8.77802 -0.000579 -0.000846 0.000418 +P 0.00433 8.77802 11.70819 -0.000579 0.000418 -0.000846 +P 11.70819 0.00433 8.77802 -0.000846 -0.000579 0.000418 +P 8.77802 0.00433 11.70819 0.000418 -0.000579 -0.000846 +P 11.70819 8.77802 0.00433 -0.000846 0.000418 -0.000579 +P 8.77802 11.70819 0.00433 0.000418 -0.000846 -0.000579 +P 17.56071 8.78322 5.85496 -0.001546 0.00175 0.001999 +P 17.56071 5.85496 8.78322 -0.001546 0.001999 0.00175 +P 8.78322 17.56071 5.85496 0.00175 -0.001546 0.001999 +P 5.85496 17.56071 8.78322 0.001999 -0.001546 0.00175 +P 8.78322 5.85496 17.56071 0.00175 0.001999 -0.001546 +P 5.85496 8.78322 17.56071 0.001999 0.00175 -0.001546 +P 14.63812 14.63812 14.63812 0.001767 0.001767 0.001767 +P 14.62808 14.62808 2.93345 -0.001807 -0.001807 0.001484 +P 14.62808 2.93345 14.62808 -0.001807 0.001484 -0.001807 +P 2.93345 14.62808 14.62808 0.001484 -0.001807 -0.001807 +P 14.63278 2.92499 2.92499 -0.002338 -0.000743 -0.000743 +P 2.92499 14.63278 2.92499 -0.000743 -0.002338 -0.000743 +P 2.92499 2.92499 14.63278 -0.000743 -0.000743 -0.002338 +P 2.92883 2.92883 2.92883 -3.8e-5 -3.8e-5 -3.8e-5 +P 0.00011 14.63698 11.7083 0.000817 0.001432 -0.001341 +P 0.00011 11.7083 14.63698 0.000817 -0.001341 0.001432 +P 14.63698 0.00011 11.7083 0.001432 0.000817 -0.001341 +P 14.63698 11.7083 0.00011 0.001432 -0.001341 0.000817 +P 11.7083 0.00011 14.63698 -0.001341 0.000817 0.001432 +P 11.7083 14.63698 0.00011 -0.001341 0.001432 0.000817 +P 17.55439 14.63102 5.85541 -0.001644 -0.002084 0.002892 +P 14.63102 17.55439 5.85541 -0.002084 -0.001644 0.002892 +P 17.55439 5.85541 14.63102 -0.001644 0.002892 -0.002084 +P 14.63102 5.85541 17.55439 -0.002084 0.002892 -0.001644 +P 17.5477 11.70333 2.93789 0.000162 -0.000925 0.000364 +P 5.85541 17.55439 14.63102 0.002892 -0.001644 -0.002084 +P 5.85541 14.63102 17.55439 0.002892 -0.002084 -0.001644 +P 11.70333 17.5477 2.93789 -0.000925 0.000162 0.000364 +P 17.5477 2.93789 11.70333 0.000162 0.000364 -0.000925 +P 11.70333 2.93789 17.5477 -0.000925 0.000364 0.000162 +P 0.00198 5.85275 2.92378 -0.002582 0.002942 -0.001614 +P 2.93789 17.5477 11.70333 0.000364 0.000162 -0.000925 +P 0.00198 2.92378 5.85275 -0.002582 -0.001614 0.002942 +P 2.93789 11.70333 17.5477 0.000364 -0.000925 0.000162 +P 5.85275 0.00198 2.92378 0.002942 -0.002582 -0.001614 +P 2.92378 0.00198 5.85275 -0.001614 -0.002582 0.002942 +P 5.85275 2.92378 0.00198 0.002942 -0.001614 -0.002582 +P 2.92378 5.85275 0.00198 -0.001614 0.002942 -0.002582 +P 17.54706 17.54706 8.78892 0.000272 0.000272 0.000177 +P 17.54706 8.78892 17.54706 0.000272 0.000177 0.000272 +P 8.78892 17.54706 17.54706 0.000177 0.000272 0.000272 +P 0.00118 0.00118 14.63274 -2.3e-5 -2.3e-5 -0.002472 +P 0.00118 14.63274 0.00118 -2.3e-5 -0.002472 -2.3e-5 +P 14.63274 0.00118 0.00118 -0.002472 -2.3e-5 -2.3e-5 +P 17.56023 17.56023 2.92724 -0.001678 -0.001678 0.000281 +P 17.56023 2.92724 17.56023 -0.001678 0.000281 -0.001678 +P 2.92724 17.56023 17.56023 0.000281 -0.001678 -0.001678 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75236685 stress="-9.014 0.08372 0.08372 0.08372 -9.014 0.08372 0.08372 0.08372 -9.014" pbc="T T T" +In 8.86626 8.86626 8.86626 0.003435 0.003435 0.003435 +In 10.33334 7.29566 7.29566 0.000257 0.000283 0.000283 +In 7.29566 10.33334 7.29566 0.000283 0.000257 0.000283 +In 7.29566 7.29566 10.33334 0.000283 0.000283 0.000257 +In 13.11328 10.18236 7.3478 0.000499 0.002284 0.002437 +In 13.11328 7.3478 10.18236 0.000499 0.002437 0.002284 +In 10.18236 13.11328 7.3478 0.002284 0.000499 0.002437 +In 10.18236 7.3478 13.11328 0.002284 0.002437 0.000499 +In 7.3478 13.11328 10.18236 0.002437 0.000499 0.002284 +In 7.3478 10.18236 13.11328 0.002437 0.002284 0.000499 +In 10.24313 10.24313 4.38974 0.001524 0.001524 -0.006527 +In 10.24313 4.38974 10.24313 0.001524 -0.006527 0.001524 +In 4.38974 10.24313 10.24313 -0.006527 0.001524 0.001524 +In 7.32253 7.32253 4.41756 -0.002318 -0.002318 -0.009237 +In 7.32253 4.41756 7.32253 -0.002318 -0.009237 -0.002318 +In 4.41756 7.32253 7.32253 -0.009237 -0.002318 -0.002318 +In 13.16972 13.16972 10.29148 0.011571 0.011571 0.00756 +In 13.16972 10.29148 13.16972 0.011571 0.00756 0.011571 +In 10.29148 13.16972 13.16972 0.00756 0.011571 0.011571 +In 13.21241 7.31356 4.34696 0.007748 -0.003959 -0.006588 +In 13.21241 4.34696 7.31356 0.007748 -0.006588 -0.003959 +In 7.31356 13.21241 4.34696 -0.003959 0.007748 -0.006588 +In 4.34696 13.21241 7.31356 -0.006588 0.007748 -0.003959 +In 7.31356 4.34696 13.21241 -0.003959 -0.006588 0.007748 +In 4.34696 7.31356 13.21241 -0.006588 -0.003959 0.007748 +In 10.23645 4.38546 4.38546 0.005618 -0.008311 -0.008311 +In 4.38546 10.23645 4.38546 -0.008311 0.005618 -0.008311 +In 4.38546 4.38546 10.23645 -0.008311 -0.008311 0.005618 +In 16.11316 10.24476 10.24476 -0.00162 0.001893 0.001893 +In 10.24476 16.11316 10.24476 0.001893 -0.00162 0.001893 +In 10.24476 10.24476 16.11316 0.001893 0.001893 -0.00162 +In 16.10243 7.30623 7.30623 -0.002354 0.001117 0.001117 +In 13.1625 13.1625 4.39772 -0.002682 -0.002682 0.002696 +In 13.1625 4.39772 13.1625 -0.002682 0.002696 -0.002682 +In 7.30623 16.10243 7.30623 0.001117 -0.002354 0.001117 +In 7.30623 7.30623 16.10243 0.001117 0.001117 -0.002354 +In 4.39772 13.1625 13.1625 0.002696 -0.002682 -0.002682 +In 10.2425 7.31631 1.47176 0.001368 -0.000994 -0.001345 +In 7.31631 10.2425 1.47176 -0.000994 0.001368 -0.001345 +In 10.2425 1.47176 7.31631 0.001368 -0.001345 -0.000994 +In 7.31631 1.47176 10.2425 -0.000994 -0.001345 0.001368 +In 1.47176 10.2425 7.31631 -0.001345 0.001368 -0.000994 +In 1.47176 7.31631 10.2425 -0.001345 -0.000994 0.001368 +In 4.39394 4.39394 4.39394 0.001942 0.001942 0.001942 +In 16.09263 13.1644 7.31945 -0.002354 -0.002115 0.000394 +In 13.1644 16.09263 7.31945 -0.002115 -0.002354 0.000394 +In 16.09263 7.31945 13.1644 -0.002354 0.000394 -0.002115 +In 13.1644 7.31945 16.09263 -0.002115 0.000394 -0.002354 +In 7.31945 16.09263 13.1644 0.000394 -0.002354 -0.002115 +In 7.31945 13.1644 16.09263 0.000394 -0.002115 -0.002354 +In 16.07367 10.24602 4.41516 -0.000978 0.000516 0.001653 +In 16.07367 4.41516 10.24602 -0.000978 0.001653 0.000516 +In 10.24602 16.07367 4.41516 0.000516 -0.000978 0.001653 +In 10.24602 4.41516 16.07367 0.000516 0.001653 -0.000978 +In 4.41516 16.07367 10.24602 0.001653 -0.000978 0.000516 +In 4.41516 10.24602 16.07367 0.001653 0.000516 -0.000978 +In 13.17254 10.24661 1.46262 -0.000583 0.000766 0.000478 +In 10.24661 13.17254 1.46262 0.000766 -0.000583 0.000478 +In 13.17254 1.46262 10.24661 -0.000583 0.000478 0.000766 +In 10.24661 1.46262 13.17254 0.000766 0.000478 -0.000583 +In 1.46262 13.17254 10.24661 0.000478 -0.000583 0.000766 +In 1.46262 10.24661 13.17254 0.000478 0.000766 -0.000583 +In 7.3165 4.38977 1.46641 -0.000413 6.4e-5 -0.001031 +In 7.3165 1.46641 4.38977 -0.000413 -0.001031 6.4e-5 +In 4.38977 7.3165 1.46641 6.4e-5 -0.000413 -0.001031 +In 4.38977 1.46641 7.3165 6.4e-5 -0.001031 -0.000413 +In 1.46641 7.3165 4.38977 -0.001031 -0.000413 6.4e-5 +In 1.46641 4.38977 7.3165 -0.001031 6.4e-5 -0.000413 +In 16.11346 13.18407 13.18407 0.001997 0.001219 0.001219 +In 13.18407 16.11346 13.18407 0.001219 0.001997 0.001219 +In 13.18407 13.18407 16.11346 0.001219 0.001219 0.001997 +In 16.10352 4.38571 4.38571 6.0e-6 -0.000317 -0.000317 +In 4.38571 16.10352 4.38571 -0.000317 6.0e-6 -0.000317 +In 4.38571 4.38571 16.10352 -0.000317 -0.000317 6.0e-6 +In 13.16913 4.38852 1.45889 0.00047 0.001154 -0.001323 +In 13.16913 1.45889 4.38852 0.00047 -0.001323 0.001154 +In 4.38852 13.16913 1.45889 0.001154 0.00047 -0.001323 +In 1.45889 13.16913 4.38852 -0.001323 0.00047 0.001154 +In 4.38852 1.45889 13.16913 0.001154 -0.001323 0.00047 +In 1.45889 4.38852 13.16913 -0.001323 0.001154 0.00047 +In 16.08133 16.08133 10.24661 0.001721 0.001721 0.0012 +In 16.08133 10.24661 16.08133 0.001721 0.0012 0.001721 +In 10.24661 16.08133 16.08133 0.0012 0.001721 0.001721 +In 16.1095 7.31589 1.45019 0.000149 -0.001229 -0.003577 +In 16.1095 1.45019 7.31589 0.000149 -0.003577 -0.001229 +In 7.31589 16.1095 1.45019 -0.001229 0.000149 -0.003577 +In 1.45019 16.1095 7.31589 -0.003577 0.000149 -0.001229 +In 7.31589 1.45019 16.1095 -0.001229 -0.003577 0.000149 +In 1.45019 7.31589 16.1095 -0.003577 -0.001229 0.000149 +In 10.24614 1.45365 1.45365 0.000989 -0.002027 -0.002027 +In 1.45365 10.24614 1.45365 -0.002027 0.000989 -0.002027 +In 1.45365 1.45365 10.24614 -0.002027 -0.002027 0.000989 +In 16.09541 16.09541 4.38946 -0.001176 -0.001176 0.001394 +In 16.09541 4.38946 16.09541 -0.001176 0.001394 -0.001176 +In 16.09799 13.16982 1.46777 -0.000217 0.000343 0.002055 +In 4.38946 16.09541 16.09541 0.001394 -0.001176 -0.001176 +In 13.16982 16.09799 1.46777 0.000343 -0.000217 0.002055 +In 16.09799 1.46777 13.16982 -0.000217 0.002055 0.000343 +In 13.16982 1.46777 16.09799 0.000343 0.002055 -0.000217 +In 1.46777 16.09799 13.16982 0.002055 -0.000217 0.000343 +In 1.46777 13.16982 16.09799 0.002055 0.000343 -0.000217 +In 4.38806 1.46485 1.46485 0.000801 -0.000547 -0.000547 +In 1.46485 4.38806 1.46485 -0.000547 0.000801 -0.000547 +In 1.46485 1.46485 4.38806 -0.000547 -0.000547 0.000801 +In 16.10164 16.10164 16.10164 0.002205 0.002205 0.002205 +In 16.09806 1.46388 1.46388 -0.00015 -0.000336 -0.000336 +In 1.46388 16.09806 1.46388 -0.000336 -0.00015 -0.000336 +In 1.46388 1.46388 16.09806 -0.000336 -0.000336 -0.00015 +P 10.31419 10.31419 10.31419 -0.004016 -0.004016 -0.004016 +P 11.60573 11.60573 8.97576 0.009206 0.009206 0.004387 +P 11.60573 8.97576 11.60573 0.009206 0.004387 0.009206 +P 8.97576 11.60573 11.60573 0.004387 0.009206 0.009206 +P 11.74696 8.75802 5.78595 0.000341 -0.003019 0.000797 +P 11.74696 5.78595 8.75802 0.000341 0.000797 -0.003019 +P 8.75802 11.74696 5.78595 -0.003019 0.000341 0.000797 +P 8.75802 5.78595 11.74696 -0.003019 0.000797 0.000341 +P 5.78595 11.74696 8.75802 0.000797 0.000341 -0.003019 +P 5.78595 8.75802 11.74696 0.000797 -0.003019 0.000341 +P 8.8059 5.85221 5.85221 0.000428 -0.004605 -0.004605 +P 5.85221 8.8059 5.85221 -0.004605 0.000428 -0.004605 +P 5.85221 5.85221 8.8059 -0.004605 -0.004605 0.000428 +P 14.64533 8.78241 8.78241 0.001053 0.001457 0.001457 +P 8.78241 14.64533 8.78241 0.001457 0.001053 0.001457 +P 8.78241 8.78241 14.64533 0.001457 0.001457 0.001053 +P 8.77807 8.77807 2.93161 -0.000151 -0.000151 -0.006399 +P 8.77807 2.93161 8.77807 -0.000151 -0.006399 -0.000151 +P 2.93161 8.77807 8.77807 -0.006399 -0.000151 -0.000151 +P 14.66159 11.71534 11.71534 0.00018 0.002532 0.002532 +P 11.71534 14.66159 11.71534 0.002532 0.00018 0.002532 +P 11.71534 11.71534 14.66159 0.002532 0.002532 0.00018 +P 14.58347 11.69707 5.90471 -0.000763 -0.001551 0.001966 +P 11.69707 14.58347 5.90471 -0.001551 -0.000763 0.001966 +P 14.58347 5.90471 11.69707 -0.000763 0.001966 -0.001551 +P 11.69707 5.90471 14.58347 -0.001551 0.001966 -0.000763 +P 5.90471 14.58347 11.69707 0.001966 -0.000763 -0.001551 +P 5.90471 11.69707 14.58347 0.001966 -0.001551 -0.000763 +P 14.63906 5.84554 5.84554 0.002266 -0.001323 -0.001323 +P 11.70692 11.70692 2.92287 0.001344 0.001344 -0.00402 +P 11.70692 2.92287 11.70692 0.001344 -0.00402 0.001344 +P 5.84554 14.63906 5.84554 -0.001323 0.002266 -0.001323 +P 5.84554 5.84554 14.63906 -0.001323 -0.001323 0.002266 +P 2.92287 11.70692 11.70692 -0.00402 0.001344 0.001344 +P 11.7104 5.84823 2.92418 0.00133 -0.000658 -0.002155 +P 11.7104 2.92418 5.84823 0.00133 -0.002155 -0.000658 +P 5.84823 11.7104 2.92418 -0.000658 0.00133 -0.002155 +P 2.92418 11.7104 5.84823 -0.002155 0.00133 -0.000658 +P 5.84823 2.92418 11.7104 -0.000658 -0.002155 0.00133 +P 2.92418 5.84823 11.7104 -0.002155 -0.000658 0.00133 +P 5.86118 5.86118 2.93366 -0.001709 -0.001709 -0.005779 +P 5.86118 2.93366 5.86118 -0.001709 -0.005779 -0.001709 +P 2.93366 5.86118 5.86118 -0.005779 -0.001709 -0.001709 +P 14.60994 14.60994 8.7837 0.00255 0.00255 0.000835 +P 14.60994 8.7837 14.60994 0.00255 0.000835 0.00255 +P 8.7837 14.60994 14.60994 0.000835 0.00255 0.00255 +P 14.66063 8.78833 2.90126 0.004119 0.001672 -0.004556 +P 14.66063 2.90126 8.78833 0.004119 -0.004556 0.001672 +P 8.78833 14.66063 2.90126 0.001672 0.004119 -0.004556 +P 8.78833 2.90126 14.66063 0.001672 -0.004556 0.004119 +P 2.90126 14.66063 8.78833 -0.004556 0.004119 0.001672 +P 2.90126 8.78833 14.66063 -0.004556 0.001672 0.004119 +P 8.78378 2.915 2.915 -0.000689 -0.004247 -0.004247 +P 2.915 8.78378 2.915 -0.004247 -0.000689 -0.004247 +P 2.915 2.915 8.78378 -0.004247 -0.004247 -0.000689 +P 0.00432 11.70812 8.77804 0.000327 0.000596 0.000397 +P 0.00432 8.77804 11.70812 0.000327 0.000397 0.000596 +P 11.70812 0.00432 8.77804 0.000596 0.000327 0.000397 +P 8.77804 0.00432 11.70812 0.000397 0.000327 0.000596 +P 11.70812 8.77804 0.00432 0.000596 0.000397 0.000327 +P 8.77804 11.70812 0.00432 0.000397 0.000596 0.000327 +P 17.56061 8.78334 5.85509 -0.000275 -0.00023 0.000204 +P 17.56061 5.85509 8.78334 -0.000275 0.000204 -0.00023 +P 8.78334 17.56061 5.85509 -0.00023 -0.000275 0.000204 +P 5.85509 17.56061 8.78334 0.000204 -0.000275 -0.00023 +P 8.78334 5.85509 17.56061 -0.00023 0.000204 -0.000275 +P 5.85509 8.78334 17.56061 0.000204 -0.00023 -0.000275 +P 14.63829 14.63829 14.63829 0.002541 0.002541 0.002541 +P 14.62794 14.62794 2.93359 -0.001578 -0.001578 0.00195 +P 14.62794 2.93359 14.62794 -0.001578 0.00195 -0.001578 +P 2.93359 14.62794 14.62794 0.00195 -0.001578 -0.001578 +P 14.6326 2.92494 2.92494 -0.00098 -0.000284 -0.000284 +P 2.92494 14.6326 2.92494 -0.000284 -0.00098 -0.000284 +P 2.92494 2.92494 14.6326 -0.000284 -0.000284 -0.00098 +P 2.92885 2.92885 2.92885 0.000419 0.000419 0.000419 +P 0.00022 14.63709 11.70822 0.002089 0.001279 -0.00045 +P 0.00022 11.70822 14.63709 0.002089 -0.00045 0.001279 +P 14.63709 0.00022 11.70822 0.001279 0.002089 -0.00045 +P 14.63709 11.70822 0.00022 0.001279 -0.00045 0.002089 +P 11.70822 0.00022 14.63709 -0.00045 0.002089 0.001279 +P 11.70822 14.63709 0.00022 -0.00045 0.001279 0.002089 +P 17.55424 14.63084 5.85558 -0.001634 -0.001183 0.00198 +P 14.63084 17.55424 5.85558 -0.001183 -0.001634 0.00198 +P 17.55424 5.85558 14.63084 -0.001634 0.00198 -0.001183 +P 14.63084 5.85558 17.55424 -0.001183 0.00198 -0.001634 +P 17.54772 11.70329 2.93795 0.000249 -0.000873 0.000462 +P 5.85558 17.55424 14.63084 0.00198 -0.001634 -0.001183 +P 5.85558 14.63084 17.55424 0.00198 -0.001183 -0.001634 +P 11.70329 17.54772 2.93795 -0.000873 0.000249 0.000462 +P 17.54772 2.93795 11.70329 0.000249 0.000462 -0.000873 +P 11.70329 2.93795 17.54772 -0.000873 0.000462 0.000249 +P 0.0018 5.85294 2.9237 -0.00145 0.001334 -0.001195 +P 2.93795 17.54772 11.70329 0.000462 0.000249 -0.000873 +P 0.0018 2.9237 5.85294 -0.00145 -0.001195 0.001334 +P 2.93795 11.70329 17.54772 0.000462 -0.000873 0.000249 +P 5.85294 0.0018 2.9237 0.001334 -0.00145 -0.001195 +P 2.9237 0.0018 5.85294 -0.001195 -0.00145 0.001334 +P 5.85294 2.9237 0.0018 0.001334 -0.001195 -0.00145 +P 2.9237 5.85294 0.0018 -0.001195 0.001334 -0.00145 +P 17.5471 17.5471 8.78891 2.0e-6 2.0e-6 -0.000391 +P 17.5471 8.78891 17.5471 2.0e-6 -0.000391 2.0e-6 +P 8.78891 17.5471 17.5471 -0.000391 2.0e-6 2.0e-6 +P 0.00118 0.00118 14.63257 0.000527 0.000527 -0.001356 +P 0.00118 14.63257 0.00118 0.000527 -0.001356 0.000527 +P 14.63257 0.00118 0.00118 -0.001356 0.000527 0.000527 +P 17.56009 17.56009 2.92725 -0.000794 -0.000794 0.000633 +P 17.56009 2.92725 17.56009 -0.000794 0.000633 -0.000794 +P 2.92725 17.56009 17.56009 0.000633 -0.000794 -0.000794 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75249328 stress="-9.0154 0.09378 0.09378 0.09378 -9.0154 0.09378 0.09378 0.09378 -9.0154" pbc="T T T" +In 8.86698 8.86698 8.86698 -0.004221 -0.004221 -0.004221 +In 10.33363 7.29543 7.29543 -0.00312 -0.001646 -0.001646 +In 7.29543 10.33363 7.29543 -0.001646 -0.00312 -0.001646 +In 7.29543 7.29543 10.33363 -0.001646 -0.001646 -0.00312 +In 13.11329 10.18245 7.34809 -0.001162 0.004932 0.003665 +In 13.11329 7.34809 10.18245 -0.001162 0.003665 0.004932 +In 10.18245 13.11329 7.34809 0.004932 -0.001162 0.003665 +In 10.18245 7.34809 13.11329 0.004932 0.003665 -0.001162 +In 7.34809 13.11329 10.18245 0.003665 -0.001162 0.004932 +In 7.34809 10.18245 13.11329 0.003665 0.004932 -0.001162 +In 10.24314 10.24314 4.38898 0.00144 0.00144 -0.001356 +In 10.24314 4.38898 10.24314 0.00144 -0.001356 0.00144 +In 4.38898 10.24314 10.24314 -0.001356 0.00144 0.00144 +In 7.32245 7.32245 4.4167 -0.001872 -0.001872 -0.004991 +In 7.32245 4.4167 7.32245 -0.001872 -0.004991 -0.001872 +In 4.4167 7.32245 7.32245 -0.004991 -0.001872 -0.001872 +In 13.17013 13.17013 10.29141 0.013321 0.013321 0.013326 +In 13.17013 10.29141 13.17013 0.013321 0.013326 0.013321 +In 10.29141 13.17013 13.17013 0.013326 0.013321 0.013321 +In 13.21339 7.31292 4.34605 -0.00096 0.003553 0.001571 +In 13.21339 4.34605 7.31292 -0.00096 0.001571 0.003553 +In 7.31292 13.21339 4.34605 0.003553 -0.00096 0.001571 +In 4.34605 13.21339 7.31292 0.001571 -0.00096 0.003553 +In 7.31292 4.34605 13.21339 0.003553 0.001571 -0.00096 +In 4.34605 7.31292 13.21339 0.001571 0.003553 -0.00096 +In 10.23693 4.38473 4.38473 0.003152 -0.004687 -0.004687 +In 4.38473 10.23693 4.38473 -0.004687 0.003152 -0.004687 +In 4.38473 4.38473 10.23693 -0.004687 -0.004687 0.003152 +In 16.11312 10.24482 10.24482 -0.002493 0.002785 0.002785 +In 10.24482 16.11312 10.24482 0.002785 -0.002493 0.002785 +In 10.24482 10.24482 16.11312 0.002785 0.002785 -0.002493 +In 16.10241 7.30615 7.30615 -0.004092 0.003828 0.003828 +In 13.16235 13.16235 4.39782 -0.002741 -0.002741 0.004075 +In 13.16235 4.39782 13.16235 -0.002741 0.004075 -0.002741 +In 7.30615 16.10241 7.30615 0.003828 -0.004092 0.003828 +In 7.30615 7.30615 16.10241 0.003828 0.003828 -0.004092 +In 4.39782 13.16235 13.16235 0.004075 -0.002741 -0.002741 +In 10.24253 7.3162 1.47178 0.002175 -8.4e-5 -0.002944 +In 7.3162 10.24253 1.47178 -8.4e-5 0.002175 -0.002944 +In 10.24253 1.47178 7.3162 0.002175 -0.002944 -8.4e-5 +In 7.3162 1.47178 10.24253 -8.4e-5 -0.002944 0.002175 +In 1.47178 10.24253 7.3162 -0.002944 0.002175 -8.4e-5 +In 1.47178 7.3162 10.24253 -0.002944 -8.4e-5 0.002175 +In 4.39406 4.39406 4.39406 0.002015 0.002015 0.002015 +In 16.0924 13.1642 7.31938 -0.001443 -0.001168 0.002601 +In 13.1642 16.0924 7.31938 -0.001168 -0.001443 0.002601 +In 16.0924 7.31938 13.1642 -0.001443 0.002601 -0.001168 +In 13.1642 7.31938 16.0924 -0.001168 0.002601 -0.001443 +In 7.31938 16.0924 13.1642 0.002601 -0.001443 -0.001168 +In 7.31938 13.1642 16.0924 0.002601 -0.001168 -0.001443 +In 16.07368 10.24588 4.41509 -0.001916 0.003015 0.003811 +In 16.07368 4.41509 10.24588 -0.001916 0.003811 0.003015 +In 10.24588 16.07368 4.41509 0.003015 -0.001916 0.003811 +In 10.24588 4.41509 16.07368 0.003015 0.003811 -0.001916 +In 4.41509 16.07368 10.24588 0.003811 -0.001916 0.003015 +In 4.41509 10.24588 16.07368 0.003811 0.003015 -0.001916 +In 13.17252 10.24671 1.46285 -0.00031 -0.000802 -0.002832 +In 10.24671 13.17252 1.46285 -0.000802 -0.00031 -0.002832 +In 13.17252 1.46285 10.24671 -0.00031 -0.002832 -0.000802 +In 10.24671 1.46285 13.17252 -0.000802 -0.002832 -0.00031 +In 1.46285 13.17252 10.24671 -0.002832 -0.00031 -0.000802 +In 1.46285 10.24671 13.17252 -0.002832 -0.000802 -0.00031 +In 7.31643 4.38978 1.46648 0.001477 -0.00045 -0.003249 +In 7.31643 1.46648 4.38978 0.001477 -0.003249 -0.00045 +In 4.38978 7.31643 1.46648 -0.00045 0.001477 -0.003249 +In 4.38978 1.46648 7.31643 -0.00045 -0.003249 0.001477 +In 1.46648 7.31643 4.38978 -0.003249 0.001477 -0.00045 +In 1.46648 4.38978 7.31643 -0.003249 -0.00045 0.001477 +In 16.11378 13.18434 13.18434 -0.000829 -0.001732 -0.001732 +In 13.18434 16.11378 13.18434 -0.001732 -0.000829 -0.001732 +In 13.18434 13.18434 16.11378 -0.001732 -0.001732 -0.000829 +In 16.10349 4.38566 4.38566 0.000331 -0.000179 -0.000179 +In 4.38566 16.10349 4.38566 -0.000179 0.000331 -0.000179 +In 4.38566 4.38566 16.10349 -0.000179 -0.000179 0.000331 +In 13.16919 4.38857 1.45883 -0.000121 0.00121 -0.002043 +In 13.16919 1.45883 4.38857 -0.000121 -0.002043 0.00121 +In 4.38857 13.16919 1.45883 0.00121 -0.000121 -0.002043 +In 1.45883 13.16919 4.38857 -0.002043 -0.000121 0.00121 +In 4.38857 1.45883 13.16919 0.00121 -0.002043 -0.000121 +In 1.45883 4.38857 13.16919 -0.002043 0.00121 -0.000121 +In 16.0815 16.0815 10.24674 0.000826 0.000826 -7.4e-5 +In 16.0815 10.24674 16.0815 0.000826 -7.4e-5 0.000826 +In 10.24674 16.0815 16.0815 -7.4e-5 0.000826 0.000826 +In 16.10939 7.31589 1.4501 0.001509 -0.001448 -0.005516 +In 16.10939 1.4501 7.31589 0.001509 -0.005516 -0.001448 +In 7.31589 16.10939 1.4501 -0.001448 0.001509 -0.005516 +In 1.4501 16.10939 7.31589 -0.005516 0.001509 -0.001448 +In 7.31589 1.4501 16.10939 -0.001448 -0.005516 0.001509 +In 1.4501 7.31589 16.10939 -0.005516 -0.001448 0.001509 +In 10.24611 1.45364 1.45364 0.002439 -0.003592 -0.003592 +In 1.45364 10.24611 1.45364 -0.003592 0.002439 -0.003592 +In 1.45364 1.45364 10.24611 -0.003592 -0.003592 0.002439 +In 16.09531 16.09531 4.38951 -0.001088 -0.001088 0.001999 +In 16.09531 4.38951 16.09531 -0.001088 0.001999 -0.001088 +In 16.098 13.16988 1.46798 -0.000399 -0.000521 0.001119 +In 4.38951 16.09531 16.09531 0.001999 -0.001088 -0.001088 +In 13.16988 16.098 1.46798 -0.000521 -0.000399 0.001119 +In 16.098 1.46798 13.16988 -0.000399 0.001119 -0.000521 +In 13.16988 1.46798 16.098 -0.000521 0.001119 -0.000399 +In 1.46798 16.098 13.16988 0.001119 -0.000399 -0.000521 +In 1.46798 13.16988 16.098 0.001119 -0.000521 -0.000399 +In 4.3881 1.46484 1.46484 0.001092 -0.001116 -0.001116 +In 1.46484 4.3881 1.46484 -0.001116 0.001092 -0.001116 +In 1.46484 1.46484 4.3881 -0.001116 -0.001116 0.001092 +In 16.10183 16.10183 16.10183 0.001542 0.001542 0.001542 +In 16.09803 1.46387 1.46387 -0.000437 -0.000629 -0.000629 +In 1.46387 16.09803 1.46387 -0.000629 -0.000437 -0.000629 +In 1.46387 1.46387 16.09803 -0.000629 -0.000629 -0.000437 +P 10.31422 10.31422 10.31422 0.008157 0.008157 0.008157 +P 11.60713 11.60713 8.97638 -0.003382 -0.003382 0.000348 +P 11.60713 8.97638 11.60713 -0.003382 0.000348 -0.003382 +P 8.97638 11.60713 11.60713 0.000348 -0.003382 -0.003382 +P 11.74751 8.75875 5.78571 0.000212 -0.012515 -0.003569 +P 11.74751 5.78571 8.75875 0.000212 -0.003569 -0.012515 +P 8.75875 11.74751 5.78571 -0.012515 0.000212 -0.003569 +P 8.75875 5.78571 11.74751 -0.012515 -0.003569 0.000212 +P 5.78571 11.74751 8.75875 -0.003569 0.000212 -0.012515 +P 5.78571 8.75875 11.74751 -0.003569 -0.012515 0.000212 +P 8.80512 5.85111 5.85111 0.008085 0.001636 0.001636 +P 5.85111 8.80512 5.85111 0.001636 0.008085 0.001636 +P 5.85111 5.85111 8.80512 0.001636 0.001636 0.008085 +P 14.64503 8.78264 8.78264 0.005533 -0.00111 -0.00111 +P 8.78264 14.64503 8.78264 -0.00111 0.005533 -0.00111 +P 8.78264 8.78264 14.64503 -0.00111 -0.00111 0.005533 +P 8.77805 8.77805 2.93119 -0.000167 -0.000167 -0.005324 +P 8.77805 2.93119 8.77805 -0.000167 -0.005324 -0.000167 +P 2.93119 8.77805 8.77805 -0.005324 -0.000167 -0.000167 +P 14.66127 11.71539 11.71539 0.005991 0.004634 0.004634 +P 11.71539 14.66127 11.71539 0.004634 0.005991 0.004634 +P 11.71539 11.71539 14.66127 0.004634 0.004634 0.005991 +P 14.58329 11.69701 5.9051 0.000732 -0.002628 -0.00285 +P 11.69701 14.58329 5.9051 -0.002628 0.000732 -0.00285 +P 14.58329 5.9051 11.69701 0.000732 -0.00285 -0.002628 +P 11.69701 5.9051 14.58329 -0.002628 -0.00285 0.000732 +P 5.9051 14.58329 11.69701 -0.00285 0.000732 -0.002628 +P 5.9051 11.69701 14.58329 -0.00285 -0.002628 0.000732 +P 14.63895 5.84556 5.84556 0.00608 -0.002675 -0.002675 +P 11.7069 11.7069 2.92258 0.002705 0.002705 -0.002297 +P 11.7069 2.92258 11.7069 0.002705 -0.002297 0.002705 +P 5.84556 14.63895 5.84556 -0.002675 0.00608 -0.002675 +P 5.84556 5.84556 14.63895 -0.002675 -0.002675 0.00608 +P 2.92258 11.7069 11.7069 -0.002297 0.002705 0.002705 +P 11.71043 5.84824 2.92417 0.001828 -0.001601 -0.004001 +P 11.71043 2.92417 5.84824 0.001828 -0.004001 -0.001601 +P 5.84824 11.71043 2.92417 -0.001601 0.001828 -0.004001 +P 2.92417 11.71043 5.84824 -0.004001 0.001828 -0.001601 +P 5.84824 2.92417 11.71043 -0.001601 -0.004001 0.001828 +P 2.92417 5.84824 11.71043 -0.004001 -0.001601 0.001828 +P 5.86127 5.86127 2.93332 -0.004602 -0.004602 -0.005106 +P 5.86127 2.93332 5.86127 -0.004602 -0.005106 -0.004602 +P 2.93332 5.86127 5.86127 -0.005106 -0.004602 -0.004602 +P 14.60993 14.60993 8.78392 0.005394 0.005394 -0.001865 +P 14.60993 8.78392 14.60993 0.005394 -0.001865 0.005394 +P 8.78392 14.60993 14.60993 -0.001865 0.005394 0.005394 +P 14.66091 8.78831 2.90105 0.003608 0.003149 -0.004988 +P 14.66091 2.90105 8.78831 0.003608 -0.004988 0.003149 +P 8.78831 14.66091 2.90105 0.003149 0.003608 -0.004988 +P 8.78831 2.90105 14.66091 0.003149 -0.004988 0.003608 +P 2.90105 14.66091 8.78831 -0.004988 0.003608 0.003149 +P 2.90105 8.78831 14.66091 -0.004988 0.003149 0.003608 +P 8.78398 2.91473 2.91473 -0.004029 -0.00386 -0.00386 +P 2.91473 8.78398 2.91473 -0.00386 -0.004029 -0.00386 +P 2.91473 2.91473 8.78398 -0.00386 -0.00386 -0.004029 +P 0.00432 11.70806 8.77805 0.001118 0.001846 0.000381 +P 0.00432 8.77805 11.70806 0.001118 0.000381 0.001846 +P 11.70806 0.00432 8.77805 0.001846 0.001118 0.000381 +P 8.77805 0.00432 11.70806 0.000381 0.001118 0.001846 +P 11.70806 8.77805 0.00432 0.001846 0.000381 0.001118 +P 8.77805 11.70806 0.00432 0.000381 0.001846 0.001118 +P 17.56052 8.78345 5.85521 0.000826 -0.001969 -0.001365 +P 17.56052 5.85521 8.78345 0.000826 -0.001365 -0.001969 +P 8.78345 17.56052 5.85521 -0.001969 0.000826 -0.001365 +P 5.85521 17.56052 8.78345 -0.001365 0.000826 -0.001969 +P 8.78345 5.85521 17.56052 -0.001969 -0.001365 0.000826 +P 5.85521 8.78345 17.56052 -0.001365 -0.001969 0.000826 +P 14.63843 14.63843 14.63843 0.003232 0.003232 0.003232 +P 14.62781 14.62781 2.93371 -0.001393 -0.001393 0.002346 +P 14.62781 2.93371 14.62781 -0.001393 0.002346 -0.001393 +P 2.93371 14.62781 14.62781 0.002346 -0.001393 -0.001393 +P 14.63244 2.92489 2.92489 0.000186 0.00012 0.00012 +P 2.92489 14.63244 2.92489 0.00012 0.000186 0.00012 +P 2.92489 2.92489 14.63244 0.00012 0.00012 0.000186 +P 2.92888 2.92888 2.92888 0.000823 0.000823 0.000823 +P 0.00032 14.63719 11.70816 0.003209 0.001152 0.000307 +P 0.00032 11.70816 14.63719 0.003209 0.000307 0.001152 +P 14.63719 0.00032 11.70816 0.001152 0.003209 0.000307 +P 14.63719 11.70816 0.00032 0.001152 0.000307 0.003209 +P 11.70816 0.00032 14.63719 0.000307 0.003209 0.001152 +P 11.70816 14.63719 0.00032 0.000307 0.001152 0.003209 +P 17.55411 14.63068 5.85573 -0.001624 -0.0004 0.001199 +P 14.63068 17.55411 5.85573 -0.0004 -0.001624 0.001199 +P 17.55411 5.85573 14.63068 -0.001624 0.001199 -0.0004 +P 14.63068 5.85573 17.55411 -0.0004 0.001199 -0.001624 +P 17.54773 11.70325 2.93799 0.000325 -0.000862 0.000541 +P 5.85573 17.55411 14.63068 0.001199 -0.001624 -0.0004 +P 5.85573 14.63068 17.55411 0.001199 -0.0004 -0.001624 +P 11.70325 17.54773 2.93799 -0.000862 0.000325 0.000541 +P 17.54773 2.93799 11.70325 0.000325 0.000541 -0.000862 +P 11.70325 2.93799 17.54773 -0.000862 0.000541 0.000325 +P 0.00163 5.85311 2.92363 -0.000481 -4.8e-5 -0.000839 +P 2.93799 17.54773 11.70325 0.000541 0.000325 -0.000862 +P 0.00163 2.92363 5.85311 -0.000481 -0.000839 -4.8e-5 +P 2.93799 11.70325 17.54773 0.000541 -0.000862 0.000325 +P 5.85311 0.00163 2.92363 -4.8e-5 -0.000481 -0.000839 +P 2.92363 0.00163 5.85311 -0.000839 -0.000481 -4.8e-5 +P 5.85311 2.92363 0.00163 -4.8e-5 -0.000839 -0.000481 +P 2.92363 5.85311 0.00163 -0.000839 -4.8e-5 -0.000481 +P 17.54713 17.54713 8.78891 -0.000231 -0.000231 -0.000891 +P 17.54713 8.78891 17.54713 -0.000231 -0.000891 -0.000231 +P 8.78891 17.54713 17.54713 -0.000891 -0.000231 -0.000231 +P 0.00119 0.00119 14.63242 0.000996 0.000996 -0.000405 +P 0.00119 14.63242 0.00119 0.000996 -0.000405 0.000996 +P 14.63242 0.00119 0.00119 -0.000405 0.000996 0.000996 +P 17.55997 17.55997 2.92726 -3.2e-5 -3.2e-5 0.000943 +P 17.55997 2.92726 17.55997 -3.2e-5 0.000943 -3.2e-5 +P 2.92726 17.55997 17.55997 0.000943 -3.2e-5 -3.2e-5 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75282468 stress="-9.01769 0.08891 0.08891 0.08891 -9.01769 0.08891 0.08891 0.08891 -9.01769" pbc="T T T" +In 8.86714 8.86714 8.86714 -0.003378 -0.003378 -0.003378 +In 10.33359 7.29517 7.29517 -0.003735 -0.001921 -0.001921 +In 7.29517 10.33359 7.29517 -0.001921 -0.003735 -0.001921 +In 7.29517 7.29517 10.33359 -0.001921 -0.001921 -0.003735 +In 13.11321 10.18288 7.34856 -0.003494 -7.3e-5 0.000283 +In 13.11321 7.34856 10.18288 -0.003494 0.000283 -7.3e-5 +In 10.18288 13.11321 7.34856 -7.3e-5 -0.003494 0.000283 +In 10.18288 7.34856 13.11321 -7.3e-5 0.000283 -0.003494 +In 7.34856 13.11321 10.18288 0.000283 -0.003494 -7.3e-5 +In 7.34856 10.18288 13.11321 0.000283 -7.3e-5 -0.003494 +In 10.24325 10.24325 4.38838 0.000336 0.000336 0.002673 +In 10.24325 4.38838 10.24325 0.000336 0.002673 0.000336 +In 4.38838 10.24325 10.24325 0.002673 0.000336 0.000336 +In 7.32227 7.32227 4.41576 -0.001518 -0.001518 0.00039 +In 7.32227 4.41576 7.32227 -0.001518 0.00039 -0.001518 +In 4.41576 7.32227 7.32227 0.00039 -0.001518 -0.001518 +In 13.17139 13.17139 10.29236 0.008103 0.008103 0.008513 +In 13.17139 10.29236 13.17139 0.008103 0.008513 0.008103 +In 10.29236 13.17139 13.17139 0.008513 0.008103 0.008103 +In 13.21396 7.31276 4.34557 -0.00078 0.003902 0.001497 +In 13.21396 4.34557 7.31276 -0.00078 0.001497 0.003902 +In 7.31276 13.21396 4.34557 0.003902 -0.00078 0.001497 +In 4.34557 13.21396 7.31276 0.001497 -0.00078 0.003902 +In 7.31276 4.34557 13.21396 0.003902 0.001497 -0.00078 +In 4.34557 7.31276 13.21396 0.001497 0.003902 -0.00078 +In 10.23748 4.38389 4.38389 -0.000728 -0.001249 -0.001249 +In 4.38389 10.23748 4.38389 -0.001249 -0.000728 -0.001249 +In 4.38389 4.38389 10.23748 -0.001249 -0.001249 -0.000728 +In 16.11291 10.24506 10.24506 0.000517 0.001634 0.001634 +In 10.24506 16.11291 10.24506 0.001634 0.000517 0.001634 +In 10.24506 10.24506 16.11291 0.001634 0.001634 0.000517 +In 16.10209 7.30637 7.30637 -0.00145 0.001991 0.001991 +In 13.16204 13.16204 4.39819 -0.001106 -0.001106 0.002392 +In 13.16204 4.39819 13.16204 -0.001106 0.002392 -0.001106 +In 7.30637 16.10209 7.30637 0.001991 -0.00145 0.001991 +In 7.30637 7.30637 16.10209 0.001991 0.001991 -0.00145 +In 4.39819 13.16204 13.16204 0.002392 -0.001106 -0.001106 +In 10.24271 7.31612 1.47157 0.001208 -0.000598 -0.003034 +In 7.31612 10.24271 1.47157 -0.000598 0.001208 -0.003034 +In 10.24271 1.47157 7.31612 0.001208 -0.003034 -0.000598 +In 7.31612 1.47157 10.24271 -0.000598 -0.003034 0.001208 +In 1.47157 10.24271 7.31612 -0.003034 0.001208 -0.000598 +In 1.47157 7.31612 10.24271 -0.003034 -0.000598 0.001208 +In 4.39429 4.39429 4.39429 -0.000284 -0.000284 -0.000284 +In 16.09215 13.16398 7.31953 6.1e-5 -0.000878 0.001977 +In 13.16398 16.09215 7.31953 -0.000878 6.1e-5 0.001977 +In 16.09215 7.31953 13.16398 6.1e-5 0.001977 -0.000878 +In 13.16398 7.31953 16.09215 -0.000878 0.001977 6.1e-5 +In 7.31953 16.09215 13.16398 0.001977 6.1e-5 -0.000878 +In 7.31953 13.16398 16.09215 0.001977 -0.000878 6.1e-5 +In 16.07355 10.24601 4.41533 -0.000188 0.001188 0.001835 +In 16.07355 4.41533 10.24601 -0.000188 0.001835 0.001188 +In 10.24601 16.07355 4.41533 0.001188 -0.000188 0.001835 +In 10.24601 4.41533 16.07355 0.001188 0.001835 -0.000188 +In 4.41533 16.07355 10.24601 0.001835 -0.000188 0.001188 +In 4.41533 10.24601 16.07355 0.001835 0.001188 -0.000188 +In 13.17248 10.24672 1.46279 0.001118 -0.001095 -0.002888 +In 10.24672 13.17248 1.46279 -0.001095 0.001118 -0.002888 +In 13.17248 1.46279 10.24672 0.001118 -0.002888 -0.001095 +In 10.24672 1.46279 13.17248 -0.001095 -0.002888 0.001118 +In 1.46279 13.17248 10.24672 -0.002888 0.001118 -0.001095 +In 1.46279 10.24672 13.17248 -0.002888 -0.001095 0.001118 +In 7.3165 4.38975 1.46628 0.001105 -0.002073 -0.003643 +In 7.3165 1.46628 4.38975 0.001105 -0.003643 -0.002073 +In 4.38975 7.3165 1.46628 -0.002073 0.001105 -0.003643 +In 4.38975 1.46628 7.3165 -0.002073 -0.003643 0.001105 +In 1.46628 7.3165 4.38975 -0.003643 0.001105 -0.002073 +In 1.46628 4.38975 7.3165 -0.003643 -0.002073 0.001105 +In 16.11394 13.1844 13.1844 0.001737 0.000899 0.000899 +In 13.1844 16.11394 13.1844 0.000899 0.001737 0.000899 +In 13.1844 13.1844 16.11394 0.000899 0.000899 0.001737 +In 16.10349 4.38562 4.38562 0.001903 -0.001525 -0.001525 +In 4.38562 16.10349 4.38562 -0.001525 0.001903 -0.001525 +In 4.38562 4.38562 16.10349 -0.001525 -0.001525 0.001903 +In 13.16921 4.38869 1.45864 0.000796 -0.000212 -0.00202 +In 13.16921 1.45864 4.38869 0.000796 -0.00202 -0.000212 +In 4.38869 13.16921 1.45864 -0.000212 0.000796 -0.00202 +In 1.45864 13.16921 4.38869 -0.00202 0.000796 -0.000212 +In 4.38869 1.45864 13.16921 -0.000212 -0.00202 0.000796 +In 1.45864 4.38869 13.16921 -0.00202 -0.000212 0.000796 +In 16.08167 16.08167 10.24683 0.001632 0.001632 0.00086 +In 16.08167 10.24683 16.08167 0.001632 0.00086 0.001632 +In 10.24683 16.08167 16.08167 0.00086 0.001632 0.001632 +In 16.10942 7.31578 1.44963 0.001757 -0.001417 -0.003606 +In 16.10942 1.44963 7.31578 0.001757 -0.003606 -0.001417 +In 7.31578 16.10942 1.44963 -0.001417 0.001757 -0.003606 +In 1.44963 16.10942 7.31578 -0.003606 0.001757 -0.001417 +In 7.31578 1.44963 16.10942 -0.001417 -0.003606 0.001757 +In 1.44963 7.31578 16.10942 -0.003606 -0.001417 0.001757 +In 10.24627 1.45336 1.45336 0.001667 -0.002814 -0.002814 +In 1.45336 10.24627 1.45336 -0.002814 0.001667 -0.002814 +In 1.45336 1.45336 10.24627 -0.002814 -0.002814 0.001667 +In 16.09516 16.09516 4.3897 -0.000849 -0.000849 0.001193 +In 16.09516 4.3897 16.09516 -0.000849 0.001193 -0.000849 +In 16.09797 13.16988 1.4682 0.000174 -6.0e-5 0.001579 +In 4.3897 16.09516 16.09516 0.001193 -0.000849 -0.000849 +In 13.16988 16.09797 1.4682 -6.0e-5 0.000174 0.001579 +In 16.09797 1.4682 13.16988 0.000174 0.001579 -6.0e-5 +In 13.16988 1.4682 16.09797 -6.0e-5 0.001579 0.000174 +In 1.4682 16.09797 13.16988 0.001579 0.000174 -6.0e-5 +In 1.4682 13.16988 16.09797 0.001579 -6.0e-5 0.000174 +In 4.38822 1.46475 1.46475 0.000291 -9.7e-5 -9.7e-5 +In 1.46475 4.38822 1.46475 -9.7e-5 0.000291 -9.7e-5 +In 1.46475 1.46475 4.38822 -9.7e-5 -9.7e-5 0.000291 +In 16.10207 16.10207 16.10207 0.00207 0.00207 0.00207 +In 16.09799 1.46382 1.46382 -0.00031 -0.000101 -0.000101 +In 1.46382 16.09799 1.46382 -0.000101 -0.00031 -0.000101 +In 1.46382 1.46382 16.09799 -0.000101 -0.000101 -0.00031 +P 10.31485 10.31485 10.31485 0.004796 0.004796 0.004796 +P 11.6078 11.6078 8.97681 -0.001936 -0.001936 0.004353 +P 11.6078 8.97681 11.6078 -0.001936 0.004353 -0.001936 +P 8.97681 11.6078 11.6078 0.004353 -0.001936 -0.001936 +P 11.74789 8.75831 5.78528 -0.000887 -0.007031 -0.000837 +P 11.74789 5.78528 8.75831 -0.000887 -0.000837 -0.007031 +P 8.75831 11.74789 5.78528 -0.007031 -0.000887 -0.000837 +P 8.75831 5.78528 11.74789 -0.007031 -0.000837 -0.000887 +P 5.78528 11.74789 8.75831 -0.000837 -0.000887 -0.007031 +P 5.78528 8.75831 11.74789 -0.000837 -0.007031 -0.000887 +P 8.80521 5.85051 5.85051 0.006265 0.001411 0.001411 +P 5.85051 8.80521 5.85051 0.001411 0.006265 0.001411 +P 5.85051 5.85051 8.80521 0.001411 0.001411 0.006265 +P 14.64524 8.7827 8.7827 0.002409 0.000814 0.000814 +P 8.7827 14.64524 8.7827 0.000814 0.002409 0.000814 +P 8.7827 8.7827 14.64524 0.000814 0.000814 0.002409 +P 8.77803 8.77803 2.93051 0.000538 0.000538 -0.003102 +P 8.77803 2.93051 8.77803 0.000538 -0.003102 0.000538 +P 2.93051 8.77803 8.77803 -0.003102 0.000538 0.000538 +P 14.66151 11.71578 11.71578 0.007458 0.0037 0.0037 +P 11.71578 14.66151 11.71578 0.0037 0.007458 0.0037 +P 11.71578 11.71578 14.66151 0.0037 0.0037 0.007458 +P 14.58323 11.69677 5.90514 4.1e-5 -0.000694 -0.001534 +P 11.69677 14.58323 5.90514 -0.000694 4.1e-5 -0.001534 +P 14.58323 5.90514 11.69677 4.1e-5 -0.001534 -0.000694 +P 11.69677 5.90514 14.58323 -0.000694 -0.001534 4.1e-5 +P 5.90514 14.58323 11.69677 -0.001534 4.1e-5 -0.000694 +P 5.90514 11.69677 14.58323 -0.001534 -0.000694 4.1e-5 +P 14.63933 5.84537 5.84537 0.004072 -0.00106 -0.00106 +P 11.70709 11.70709 2.92222 0.001717 0.001717 -0.00087 +P 11.70709 2.92222 11.70709 0.001717 -0.00087 0.001717 +P 5.84537 14.63933 5.84537 -0.00106 0.004072 -0.00106 +P 5.84537 5.84537 14.63933 -0.00106 -0.00106 0.004072 +P 2.92222 11.70709 11.70709 -0.00087 0.001717 0.001717 +P 11.71059 5.84812 2.92387 0.002172 -0.000341 -0.003173 +P 11.71059 2.92387 5.84812 0.002172 -0.003173 -0.000341 +P 5.84812 11.71059 2.92387 -0.000341 0.002172 -0.003173 +P 2.92387 11.71059 5.84812 -0.003173 0.002172 -0.000341 +P 5.84812 2.92387 11.71059 -0.000341 -0.003173 0.002172 +P 2.92387 5.84812 11.71059 -0.003173 -0.000341 0.002172 +P 5.86099 5.86099 2.93272 -0.003805 -0.003805 -0.00344 +P 5.86099 2.93272 5.86099 -0.003805 -0.00344 -0.003805 +P 2.93272 5.86099 5.86099 -0.00344 -0.003805 -0.003805 +P 14.61032 14.61032 8.78393 0.0049 0.0049 -0.001987 +P 14.61032 8.78393 14.61032 0.0049 -0.001987 0.0049 +P 8.78393 14.61032 14.61032 -0.001987 0.0049 0.0049 +P 14.66137 8.78854 2.90053 0.001895 0.002032 -0.002505 +P 14.66137 2.90053 8.78854 0.001895 -0.002505 0.002032 +P 8.78854 14.66137 2.90053 0.002032 0.001895 -0.002505 +P 8.78854 2.90053 14.66137 0.002032 -0.002505 0.001895 +P 2.90053 14.66137 8.78854 -0.002505 0.001895 0.002032 +P 2.90053 8.78854 14.66137 -0.002505 0.002032 0.001895 +P 8.78382 2.91427 2.91427 -0.003037 -0.003001 -0.003001 +P 2.91427 8.78382 2.91427 -0.003001 -0.003037 -0.003001 +P 2.91427 2.91427 8.78382 -0.003001 -0.003001 -0.003037 +P 0.0044 11.70816 8.77808 -0.001308 0.001112 0.001351 +P 0.0044 8.77808 11.70816 -0.001308 0.001351 0.001112 +P 11.70816 0.0044 8.77808 0.001112 -0.001308 0.001351 +P 8.77808 0.0044 11.70816 0.001351 -0.001308 0.001112 +P 11.70816 8.77808 0.0044 0.001112 0.001351 -0.001308 +P 8.77808 11.70816 0.0044 0.001351 0.001112 -0.001308 +P 17.56052 8.78338 5.85518 -0.000953 -0.000923 -0.000299 +P 17.56052 5.85518 8.78338 -0.000953 -0.000299 -0.000923 +P 8.78338 17.56052 5.85518 -0.000923 -0.000953 -0.000299 +P 5.85518 17.56052 8.78338 -0.000299 -0.000953 -0.000923 +P 8.78338 5.85518 17.56052 -0.000923 -0.000299 -0.000953 +P 5.85518 8.78338 17.56052 -0.000299 -0.000923 -0.000953 +P 14.63877 14.63877 14.63877 0.001239 0.001239 0.001239 +P 14.62763 14.62763 2.93397 -0.001514 -0.001514 0.0027 +P 14.62763 2.93397 14.62763 -0.001514 0.0027 -0.001514 +P 2.93397 14.62763 14.62763 0.0027 -0.001514 -0.001514 +P 14.63235 2.92487 2.92487 0.00017 9.0e-5 9.0e-5 +P 2.92487 14.63235 2.92487 9.0e-5 0.00017 9.0e-5 +P 2.92487 2.92487 14.63235 9.0e-5 9.0e-5 0.00017 +P 2.92895 2.92895 2.92895 0.000542 0.000542 0.000542 +P 0.00062 14.63735 11.70814 0.000662 0.000238 0.000913 +P 0.00062 11.70814 14.63735 0.000662 0.000913 0.000238 +P 14.63735 0.00062 11.70814 0.000238 0.000662 0.000913 +P 14.63735 11.70814 0.00062 0.000238 0.000913 0.000662 +P 11.70814 0.00062 14.63735 0.000913 0.000662 0.000238 +P 11.70814 14.63735 0.00062 0.000913 0.000238 0.000662 +P 17.55391 14.63055 5.85591 -0.002539 -0.000871 0.000537 +P 14.63055 17.55391 5.85591 -0.000871 -0.002539 0.000537 +P 17.55391 5.85591 14.63055 -0.002539 0.000537 -0.000871 +P 14.63055 5.85591 17.55391 -0.000871 0.000537 -0.002539 +P 17.54777 11.70317 2.93806 -0.000696 -5.8e-5 0.000925 +P 5.85591 17.55391 14.63055 0.000537 -0.002539 -0.000871 +P 5.85591 14.63055 17.55391 0.000537 -0.000871 -0.002539 +P 11.70317 17.54777 2.93806 -5.8e-5 -0.000696 0.000925 +P 17.54777 2.93806 11.70317 -0.000696 0.000925 -5.8e-5 +P 11.70317 2.93806 17.54777 -5.8e-5 0.000925 -0.000696 +P 0.00149 5.85322 2.92352 -0.000607 -0.000729 -0.001018 +P 2.93806 17.54777 11.70317 0.000925 -0.000696 -5.8e-5 +P 0.00149 2.92352 5.85322 -0.000607 -0.001018 -0.000729 +P 2.93806 11.70317 17.54777 0.000925 -5.8e-5 -0.000696 +P 5.85322 0.00149 2.92352 -0.000729 -0.000607 -0.001018 +P 2.92352 0.00149 5.85322 -0.001018 -0.000607 -0.000729 +P 5.85322 2.92352 0.00149 -0.000729 -0.001018 -0.000607 +P 2.92352 5.85322 0.00149 -0.001018 -0.000729 -0.000607 +P 17.54714 17.54714 8.78884 -0.000878 -0.000878 0.000187 +P 17.54714 8.78884 17.54714 -0.000878 0.000187 -0.000878 +P 8.78884 17.54714 17.54714 0.000187 -0.000878 -0.000878 +P 0.00127 0.00127 14.63228 0.000509 0.000509 -0.000383 +P 0.00127 14.63228 0.00127 0.000509 -0.000383 0.000509 +P 14.63228 0.00127 0.00127 -0.000383 0.000509 0.000509 +P 17.55989 17.55989 2.92734 -0.000435 -0.000435 0.000789 +P 17.55989 2.92734 17.55989 -0.000435 0.000789 -0.000435 +P 2.92734 17.55989 17.55989 0.000789 -0.000435 -0.000435 +216 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75291859 stress="-9.01868 0.08347 0.08347 0.08347 -9.01868 0.08347 0.08347 0.08347 -9.01868" pbc="T T T" +In 8.86733 8.86733 8.86733 -0.002305 -0.002305 -0.002305 +In 10.33354 7.29484 7.29484 -0.004208 -0.002226 -0.002226 +In 7.29484 10.33354 7.29484 -0.002226 -0.004208 -0.002226 +In 7.29484 7.29484 10.33354 -0.002226 -0.002226 -0.004208 +In 13.11312 10.18338 7.34911 -0.006144 -0.006193 -0.003677 +In 13.11312 7.34911 10.18338 -0.006144 -0.003677 -0.006193 +In 10.18338 13.11312 7.34911 -0.006193 -0.006144 -0.003677 +In 10.18338 7.34911 13.11312 -0.006193 -0.003677 -0.006144 +In 7.34911 13.11312 10.18338 -0.003677 -0.006144 -0.006193 +In 7.34911 10.18338 13.11312 -0.003677 -0.006193 -0.006144 +In 10.24339 10.24339 4.38766 -0.001092 -0.001092 0.007385 +In 10.24339 4.38766 10.24339 -0.001092 0.007385 -0.001092 +In 4.38766 10.24339 10.24339 0.007385 -0.001092 -0.001092 +In 7.32204 7.32204 4.41464 -0.001065 -0.001065 0.00668 +In 7.32204 4.41464 7.32204 -0.001065 0.00668 -0.001065 +In 4.41464 7.32204 7.32204 0.00668 -0.001065 -0.001065 +In 13.1729 13.1729 10.29349 0.001952 0.001952 0.002469 +In 13.1729 10.29349 13.1729 0.001952 0.002469 0.001952 +In 10.29349 13.1729 13.1729 0.002469 0.001952 0.001952 +In 13.21464 7.31258 4.34499 -0.000738 0.004376 0.001575 +In 13.21464 4.34499 7.31258 -0.000738 0.001575 0.004376 +In 7.31258 13.21464 4.34499 0.004376 -0.000738 0.001575 +In 4.34499 13.21464 7.31258 0.001575 -0.000738 0.004376 +In 7.31258 4.34499 13.21464 0.004376 0.001575 -0.000738 +In 4.34499 7.31258 13.21464 0.001575 0.004376 -0.000738 +In 10.23814 4.38289 4.38289 -0.005069 0.002355 0.002355 +In 4.38289 10.23814 4.38289 0.002355 -0.005069 0.002355 +In 4.38289 4.38289 10.23814 0.002355 0.002355 -0.005069 +In 16.11266 10.24536 10.24536 0.004093 0.000339 0.000339 +In 10.24536 16.11266 10.24536 0.000339 0.004093 0.000339 +In 10.24536 10.24536 16.11266 0.000339 0.000339 0.004093 +In 16.10171 7.30665 7.30665 0.002008 -0.000599 -0.000599 +In 13.16167 13.16167 4.39864 0.000769 0.000769 0.000381 +In 13.16167 4.39864 13.16167 0.000769 0.000381 0.000769 +In 7.30665 16.10171 7.30665 -0.000599 0.002008 -0.000599 +In 7.30665 7.30665 16.10171 -0.000599 -0.000599 0.002008 +In 4.39864 13.16167 13.16167 0.000381 0.000769 0.000769 +In 10.24293 7.31602 1.47132 -3.7e-5 -0.00133 -0.00296 +In 7.31602 10.24293 1.47132 -0.00133 -3.7e-5 -0.00296 +In 10.24293 1.47132 7.31602 -3.7e-5 -0.00296 -0.00133 +In 7.31602 1.47132 10.24293 -0.00133 -0.00296 -3.7e-5 +In 1.47132 10.24293 7.31602 -0.00296 -3.7e-5 -0.00133 +In 1.47132 7.31602 10.24293 -0.00296 -0.00133 -3.7e-5 +In 4.39457 4.39457 4.39457 -0.002873 -0.002873 -0.002873 +In 16.09184 13.16372 7.31971 0.001961 -0.000473 0.001025 +In 13.16372 16.09184 7.31971 -0.000473 0.001961 0.001025 +In 16.09184 7.31971 13.16372 0.001961 0.001025 -0.000473 +In 13.16372 7.31971 16.09184 -0.000473 0.001025 0.001961 +In 7.31971 16.09184 13.16372 0.001025 0.001961 -0.000473 +In 7.31971 13.16372 16.09184 0.001025 -0.000473 0.001961 +In 16.07339 10.24617 4.41562 0.002 -0.001234 -0.000706 +In 16.07339 4.41562 10.24617 0.002 -0.000706 -0.001234 +In 10.24617 16.07339 4.41562 -0.001234 0.002 -0.000706 +In 10.24617 4.41562 16.07339 -0.001234 -0.000706 0.002 +In 4.41562 16.07339 10.24617 -0.000706 0.002 -0.001234 +In 4.41562 10.24617 16.07339 -0.000706 -0.001234 0.002 +In 13.17244 10.24672 1.46271 0.002761 -0.001391 -0.002808 +In 10.24672 13.17244 1.46271 -0.001391 0.002761 -0.002808 +In 13.17244 1.46271 10.24672 0.002761 -0.002808 -0.001391 +In 10.24672 1.46271 13.17244 -0.001391 -0.002808 0.002761 +In 1.46271 13.17244 10.24672 -0.002808 0.002761 -0.001391 +In 1.46271 10.24672 13.17244 -0.002808 -0.001391 0.002761 +In 7.31658 4.38972 1.46604 0.000614 -0.003998 -0.00419 +In 7.31658 1.46604 4.38972 0.000614 -0.00419 -0.003998 +In 4.38972 7.31658 1.46604 -0.003998 0.000614 -0.00419 +In 4.38972 1.46604 7.31658 -0.003998 -0.00419 0.000614 +In 1.46604 7.31658 4.38972 -0.00419 0.000614 -0.003998 +In 1.46604 4.38972 7.31658 -0.00419 -0.003998 0.000614 +In 16.11412 13.18447 13.18447 0.005157 0.004277 0.004277 +In 13.18447 16.11412 13.18447 0.004277 0.005157 0.004277 +In 13.18447 13.18447 16.11412 0.004277 0.004277 0.005157 +In 16.10349 4.38556 4.38556 0.003793 -0.00307 -0.00307 +In 4.38556 16.10349 4.38556 -0.00307 0.003793 -0.00307 +In 4.38556 4.38556 16.10349 -0.00307 -0.00307 0.003793 +In 13.16925 4.38884 1.45841 0.001956 -0.00199 -0.001917 +In 13.16925 1.45841 4.38884 0.001956 -0.001917 -0.00199 +In 4.38884 13.16925 1.45841 -0.00199 0.001956 -0.001917 +In 1.45841 13.16925 4.38884 -0.001917 0.001956 -0.00199 +In 4.38884 1.45841 13.16925 -0.00199 -0.001917 0.001956 +In 1.45841 4.38884 13.16925 -0.001917 -0.00199 0.001956 +In 16.08188 16.08188 10.24693 0.002801 0.002801 0.002088 +In 16.08188 10.24693 16.08188 0.002801 0.002088 0.002801 +In 10.24693 16.08188 16.08188 0.002088 0.002801 0.002801 +In 16.10946 7.31565 1.44907 0.001891 -0.001369 -0.001243 +In 16.10946 1.44907 7.31565 0.001891 -0.001243 -0.001369 +In 7.31565 16.10946 1.44907 -0.001369 0.001891 -0.001243 +In 1.44907 16.10946 7.31565 -0.001243 0.001891 -0.001369 +In 7.31565 1.44907 16.10946 -0.001369 -0.001243 0.001891 +In 1.44907 7.31565 16.10946 -0.001243 -0.001369 0.001891 +In 10.24646 1.45303 1.45303 0.000663 -0.001787 -0.001787 +In 1.45303 10.24646 1.45303 -0.001787 0.000663 -0.001787 +In 1.45303 1.45303 10.24646 -0.001787 -0.001787 0.000663 +In 16.09498 16.09498 4.38992 -0.000413 -0.000413 -1.0e-5 +In 16.09498 4.38992 16.09498 -0.000413 -1.0e-5 -0.000413 +In 16.09794 13.16988 1.46846 0.000899 0.000538 0.002067 +In 4.38992 16.09498 16.09498 -1.0e-5 -0.000413 -0.000413 +In 13.16988 16.09794 1.46846 0.000538 0.000899 0.002067 +In 16.09794 1.46846 13.16988 0.000899 0.002067 0.000538 +In 13.16988 1.46846 16.09794 0.000538 0.002067 0.000899 +In 1.46846 16.09794 13.16988 0.002067 0.000899 0.000538 +In 1.46846 13.16988 16.09794 0.002067 0.000538 0.000899 +In 4.38835 1.46465 1.46465 -0.000654 0.001128 0.001128 +In 1.46465 4.38835 1.46465 0.001128 -0.000654 0.001128 +In 1.46465 1.46465 4.38835 0.001128 0.001128 -0.000654 +In 16.10236 16.10236 16.10236 0.002497 0.002497 0.002497 +In 16.09793 1.46375 1.46375 0.000196 0.00081 0.00081 +In 1.46375 16.09793 1.46375 0.00081 0.000196 0.00081 +In 1.46375 1.46375 16.09793 0.00081 0.00081 0.000196 +P 10.31559 10.31559 10.31559 0.000743 0.000743 0.000743 +P 11.60861 11.60861 8.97733 -0.000289 -0.000289 0.00911 +P 11.60861 8.97733 11.60861 -0.000289 0.00911 -0.000289 +P 8.97733 11.60861 11.60861 0.00911 -0.000289 -0.000289 +P 11.74835 8.75777 5.78477 -0.002258 -0.00054 0.002445 +P 11.74835 5.78477 8.75777 -0.002258 0.002445 -0.00054 +P 8.75777 11.74835 5.78477 -0.00054 -0.002258 0.002445 +P 8.75777 5.78477 11.74835 -0.00054 0.002445 -0.002258 +P 5.78477 11.74835 8.75777 0.002445 -0.002258 -0.00054 +P 5.78477 8.75777 11.74835 0.002445 -0.00054 -0.002258 +P 8.80531 5.84978 5.84978 0.004104 0.001247 0.001247 +P 5.84978 8.80531 5.84978 0.001247 0.004104 0.001247 +P 5.84978 5.84978 8.80531 0.001247 0.001247 0.004104 +P 14.64549 8.78279 8.78279 -0.001317 0.003078 0.003078 +P 8.78279 14.64549 8.78279 0.003078 -0.001317 0.003078 +P 8.78279 8.78279 14.64549 0.003078 0.003078 -0.001317 +P 8.778 8.778 2.9297 0.001371 0.001371 -0.000367 +P 8.778 2.9297 8.778 0.001371 -0.000367 0.001371 +P 2.9297 8.778 8.778 -0.000367 0.001371 0.001371 +P 14.66179 11.71623 11.71623 0.009226 0.002548 0.002548 +P 11.71623 14.66179 11.71623 0.002548 0.009226 0.002548 +P 11.71623 11.71623 14.66179 0.002548 0.002548 0.009226 +P 14.58315 11.69648 5.90519 -0.000769 0.001629 -3.0e-5 +P 11.69648 14.58315 5.90519 0.001629 -0.000769 -3.0e-5 +P 14.58315 5.90519 11.69648 -0.000769 -3.0e-5 0.001629 +P 11.69648 5.90519 14.58315 0.001629 -3.0e-5 -0.000769 +P 5.90519 14.58315 11.69648 -3.0e-5 -0.000769 0.001629 +P 5.90519 11.69648 14.58315 -3.0e-5 0.001629 -0.000769 +P 14.63978 5.84514 5.84514 0.00166 0.00089 0.00089 +P 11.70731 11.70731 2.92179 0.000525 0.000525 0.00089 +P 11.70731 2.92179 11.70731 0.000525 0.00089 0.000525 +P 5.84514 14.63978 5.84514 0.00089 0.00166 0.00089 +P 5.84514 5.84514 14.63978 0.00089 0.00089 0.00166 +P 2.92179 11.70731 11.70731 0.00089 0.000525 0.000525 +P 11.71078 5.84799 2.9235 0.002539 0.001161 -0.002174 +P 11.71078 2.9235 5.84799 0.002539 -0.002174 0.001161 +P 5.84799 11.71078 2.9235 0.001161 0.002539 -0.002174 +P 2.9235 11.71078 5.84799 -0.002174 0.002539 0.001161 +P 5.84799 2.9235 11.71078 0.001161 -0.002174 0.002539 +P 2.9235 5.84799 11.71078 -0.002174 0.001161 0.002539 +P 5.86066 5.86066 2.93199 -0.002868 -0.002868 -0.001389 +P 5.86066 2.93199 5.86066 -0.002868 -0.001389 -0.002868 +P 2.93199 5.86066 5.86066 -0.001389 -0.002868 -0.002868 +P 14.61079 14.61079 8.78395 0.004305 0.004305 -0.002199 +P 14.61079 8.78395 14.61079 0.004305 -0.002199 0.004305 +P 8.78395 14.61079 14.61079 -0.002199 0.004305 0.004305 +P 14.66192 8.78881 2.89992 -0.000201 0.000708 0.000491 +P 14.66192 2.89992 8.78881 -0.000201 0.000491 0.000708 +P 8.78881 14.66192 2.89992 0.000708 -0.000201 0.000491 +P 8.78881 2.89992 14.66192 0.000708 0.000491 -0.000201 +P 2.89992 14.66192 8.78881 0.000491 -0.000201 0.000708 +P 2.89992 8.78881 14.66192 0.000491 0.000708 -0.000201 +P 8.78362 2.91372 2.91372 -0.00188 -0.001934 -0.001934 +P 2.91372 8.78362 2.91372 -0.001934 -0.00188 -0.001934 +P 2.91372 2.91372 8.78362 -0.001934 -0.001934 -0.00188 +P 0.0045 11.70828 8.77812 -0.004218 0.000234 0.0025 +P 0.0045 8.77812 11.70828 -0.004218 0.0025 0.000234 +P 11.70828 0.0045 8.77812 0.000234 -0.004218 0.0025 +P 8.77812 0.0045 11.70828 0.0025 -0.004218 0.000234 +P 11.70828 8.77812 0.0045 0.000234 0.0025 -0.004218 +P 8.77812 11.70828 0.0045 0.0025 0.000234 -0.004218 +P 17.56052 8.78329 5.85515 -0.003078 0.0003 0.000963 +P 17.56052 5.85515 8.78329 -0.003078 0.000963 0.0003 +P 8.78329 17.56052 5.85515 0.0003 -0.003078 0.000963 +P 5.85515 17.56052 8.78329 0.000963 -0.003078 0.0003 +P 8.78329 5.85515 17.56052 0.0003 0.000963 -0.003078 +P 5.85515 8.78329 17.56052 0.000963 0.0003 -0.003078 +P 14.63917 14.63917 14.63917 -0.001192 -0.001192 -0.001192 +P 14.6274 14.6274 2.93427 -0.001646 -0.001646 0.003097 +P 14.6274 2.93427 14.6274 -0.001646 0.003097 -0.001646 +P 2.93427 14.6274 14.6274 0.003097 -0.001646 -0.001646 +P 14.63224 2.92484 2.92484 0.000174 4.8e-5 4.8e-5 +P 2.92484 14.63224 2.92484 4.8e-5 0.000174 4.8e-5 +P 2.92484 2.92484 14.63224 4.8e-5 4.8e-5 0.000174 +P 2.92904 2.92904 2.92904 0.000192 0.000192 0.000192 +P 0.00099 14.63753 11.70812 -0.002418 -0.00089 0.001638 +P 0.00099 11.70812 14.63753 -0.002418 0.001638 -0.00089 +P 14.63753 0.00099 11.70812 -0.00089 -0.002418 0.001638 +P 14.63753 11.70812 0.00099 -0.00089 0.001638 -0.002418 +P 11.70812 0.00099 14.63753 0.001638 -0.002418 -0.00089 +P 11.70812 14.63753 0.00099 0.001638 -0.00089 -0.002418 +P 17.55366 14.63039 5.85613 -0.003629 -0.001423 -0.000272 +P 14.63039 17.55366 5.85613 -0.001423 -0.003629 -0.000272 +P 17.55366 5.85613 14.63039 -0.003629 -0.000272 -0.001423 +P 14.63039 5.85613 17.55366 -0.001423 -0.000272 -0.003629 +P 17.54781 11.70306 2.93815 -0.001933 0.000905 0.001366 +P 5.85613 17.55366 14.63039 -0.000272 -0.003629 -0.001423 +P 5.85613 14.63039 17.55366 -0.000272 -0.001423 -0.003629 +P 11.70306 17.54781 2.93815 0.000905 -0.001933 0.001366 +P 17.54781 2.93815 11.70306 -0.001933 0.001366 0.000905 +P 11.70306 2.93815 17.54781 0.000905 0.001366 -0.001933 +P 0.00132 5.85335 2.92338 -0.000728 -0.001578 -0.001225 +P 2.93815 17.54781 11.70306 0.001366 -0.001933 0.000905 +P 0.00132 2.92338 5.85335 -0.000728 -0.001225 -0.001578 +P 2.93815 11.70306 17.54781 0.001366 0.000905 -0.001933 +P 5.85335 0.00132 2.92338 -0.001578 -0.000728 -0.001225 +P 2.92338 0.00132 5.85335 -0.001225 -0.000728 -0.001578 +P 5.85335 2.92338 0.00132 -0.001578 -0.001225 -0.000728 +P 2.92338 5.85335 0.00132 -0.001225 -0.001578 -0.000728 +P 17.54714 17.54714 8.78876 -0.001674 -0.001674 0.00146 +P 17.54714 8.78876 17.54714 -0.001674 0.00146 -0.001674 +P 8.78876 17.54714 17.54714 0.00146 -0.001674 -0.001674 +P 0.00136 0.00136 14.63213 -8.9e-5 -8.9e-5 -0.000347 +P 0.00136 14.63213 0.00136 -8.9e-5 -0.000347 -8.9e-5 +P 14.63213 0.00136 0.00136 -0.000347 -8.9e-5 -8.9e-5 +P 17.55979 17.55979 2.92744 -0.000902 -0.000902 0.000598 +P 17.55979 2.92744 17.55979 -0.000902 0.000598 -0.000902 +P 2.92744 17.55979 17.55979 0.000598 -0.000902 -0.000902 diff --git a/examples/PACKAGES/pod/InP/XYZ/iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/iIn.xyz new file mode 100644 index 0000000000..692de568d0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/iIn.xyz @@ -0,0 +1,8979 @@ +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.36820895 stress="-4.90259 0.0 0.0 0.0 -4.90259 0.0 0.0 0.0 -1.42338" pbc="T T T" +In 8.78064 8.78064 10.0225 -0.0 -0.0 1.117175 +In 8.78064 8.78064 7.53878 -0.0 -0.0 -1.117175 +In 11.6652 11.6652 8.78513 -0.002091 -0.002091 0.022105 +In 11.86655 8.74181 11.9047 -0.025555 -0.01745 -0.004734 +In 8.74181 11.86655 11.9047 -0.01745 -0.025555 -0.004734 +In 11.86655 8.81947 5.65657 -0.025555 0.01745 0.004734 +In 11.6652 5.89607 8.77614 -0.002091 0.002091 -0.022105 +In 8.81947 11.86655 5.65657 0.01745 -0.025555 0.004734 +In 8.81947 5.69472 11.9047 0.01745 0.025555 -0.004734 +In 5.89607 11.6652 8.77614 0.002091 -0.002091 -0.022105 +In 5.69472 8.81947 11.9047 0.025555 0.01745 -0.004734 +In 8.74181 5.69472 5.65657 -0.01745 0.025555 0.004734 +In 5.69472 8.74181 5.65657 0.025555 -0.01745 0.004734 +In 5.89607 5.89607 8.78513 0.002091 0.002091 0.022105 +In 14.63888 8.78064 8.78064 -0.006462 -0.0 -0.0 +In 8.78064 14.63888 8.78064 -0.0 -0.006462 -0.0 +In 8.78064 8.78064 14.66871 -0.0 -0.0 -0.008272 +In 8.78064 8.78064 2.89257 -0.0 -0.0 0.008272 +In 8.78064 2.92239 8.78064 -0.0 0.006462 -0.0 +In 2.92239 8.78064 8.78064 0.006462 -0.0 -0.0 +In 14.64071 11.71412 11.70414 -0.006454 0.001346 -0.002939 +In 11.71412 14.64071 11.70414 0.001346 -0.006454 -0.002939 +In 11.72 11.72 14.66859 0.000378 0.000378 -0.001017 +In 14.63025 11.71707 5.86179 -0.005249 -0.014299 0.003918 +In 11.71707 14.63025 5.86179 -0.014299 -0.005249 0.003918 +In 14.63025 5.8442 11.69949 -0.005249 0.014299 -0.003918 +In 11.73584 5.82543 14.68347 -0.009843 0.009843 -0.006962 +In 5.8442 14.63025 11.69949 0.014299 -0.005249 -0.003918 +In 5.82543 11.73584 14.68347 0.009843 -0.009843 -0.006962 +In 14.64071 5.84715 5.85714 -0.006454 -0.001346 0.002939 +In 11.73584 11.73584 2.8778 -0.009843 -0.009843 0.006962 +In 11.71707 2.93103 11.69949 -0.014299 0.005249 -0.003918 +In 5.84715 14.64071 5.85714 -0.001346 -0.006454 0.002939 +In 5.84127 5.84127 14.66859 -0.000378 -0.000378 -0.001017 +In 2.93103 11.71707 11.69949 0.005249 -0.014299 -0.003918 +In 11.72 5.84127 2.89269 0.000378 -0.000378 0.001017 +In 11.71412 2.92057 5.85714 0.001346 0.006454 0.002939 +In 5.84127 11.72 2.89269 -0.000378 0.000378 0.001017 +In 2.92057 11.71412 5.85714 0.006454 0.001346 0.002939 +In 5.84715 2.92057 11.70414 -0.001346 0.006454 -0.002939 +In 2.92057 5.84715 11.70414 0.006454 -0.001346 -0.002939 +In 5.82543 5.82543 2.8778 0.009843 0.009843 0.006962 +In 5.8442 2.93103 5.86179 0.014299 0.005249 0.003918 +In 2.93103 5.8442 5.86179 0.005249 0.014299 0.003918 +In 14.62644 14.62644 8.78875 -0.003944 -0.003944 0.006513 +In 14.70275 8.76644 14.69632 0.004101 -0.011951 0.002493 +In 8.76644 14.70275 14.69632 -0.011951 0.004101 0.002493 +In 14.70275 8.79483 2.86496 0.004101 0.011951 -0.002493 +In 14.62644 2.93484 8.77253 -0.003944 0.003944 -0.006513 +In 8.79483 14.70275 2.86496 0.011951 0.004101 -0.002493 +In 8.79483 2.85853 14.69632 0.011951 -0.004101 0.002493 +In 2.93484 14.62644 8.77253 0.003944 -0.003944 -0.006513 +In 2.85853 8.79483 14.69632 -0.004101 0.011951 0.002493 +In 8.76644 2.85853 2.86496 -0.011951 -0.004101 -0.002493 +In 2.85853 8.76644 2.86496 -0.004101 -0.011951 -0.002493 +In 2.93484 2.93484 8.78875 0.003944 0.003944 0.006513 +In 0.0 11.70771 8.78064 -0.0 -0.004873 -0.0 +In 0.0 8.78064 11.70923 -0.0 -0.0 -0.007675 +In 11.70771 0.0 8.78064 -0.004873 -0.0 -0.0 +In 8.78064 0.0 11.70923 -0.0 -0.0 -0.007675 +In 11.72425 8.78064 0.0 -0.00825 -0.0 -0.0 +In 8.78064 11.72425 0.0 -0.0 -0.00825 -0.0 +In 0.0 8.78064 5.85205 -0.0 -0.0 0.007675 +In 0.0 5.85356 8.78064 -0.0 0.004873 -0.0 +In 8.78064 0.0 5.85205 -0.0 -0.0 0.007675 +In 5.85356 0.0 8.78064 0.004873 -0.0 -0.0 +In 8.78064 5.83703 0.0 -0.0 0.00825 -0.0 +In 5.83703 8.78064 0.0 0.00825 -0.0 -0.0 +In 14.64395 14.64395 14.6271 -0.001695 -0.001695 -0.00162 +In 14.64293 14.64293 2.9328 -0.004769 -0.004769 0.000827 +In 14.64293 2.91834 14.62847 -0.004769 0.004769 -0.000827 +In 2.91834 14.64293 14.62847 0.004769 -0.004769 -0.000827 +In 14.64395 2.91732 2.93418 -0.001695 0.001695 0.00162 +In 2.91732 14.64395 2.93418 0.001695 -0.001695 0.00162 +In 2.91732 2.91732 14.6271 0.001695 0.001695 -0.00162 +In 2.91834 2.91834 2.9328 0.004769 0.004769 0.000827 +In 0.00344 14.6411 11.69976 0.00056 -0.005357 -0.003675 +In 0.00443 11.72155 14.61846 -0.001232 -0.004246 -0.000614 +In 14.6411 0.00344 11.69976 -0.005357 0.00056 -0.003675 +In 14.65611 11.72691 17.55658 -0.000796 -0.002879 -0.002004 +In 11.72155 0.00443 14.61846 -0.004246 -0.001232 -0.000614 +In 11.72691 14.65611 17.55658 -0.002879 -0.000796 -0.002004 +In 17.55784 14.6411 5.86151 -0.00056 -0.005357 0.003675 +In 14.6411 17.55784 5.86151 -0.005357 -0.00056 0.003675 +In 17.55684 5.83972 14.61846 0.001232 0.004246 -0.000614 +In 14.65611 5.83436 0.0047 -0.000796 0.002879 0.002004 +In 17.55684 11.72155 2.94281 0.001232 -0.004246 0.000614 +In 5.83972 17.55684 14.61846 0.004246 0.001232 -0.000614 +In 5.83436 14.65611 0.0047 0.002879 -0.000796 0.002004 +In 11.72155 17.55684 2.94281 -0.004246 0.001232 0.000614 +In 17.55784 2.92017 11.69976 -0.00056 0.005357 -0.003675 +In 11.72691 2.90516 0.0047 -0.002879 0.000796 0.002004 +In 0.00443 5.83972 2.94281 -0.001232 0.004246 0.000614 +In 2.92017 17.55784 11.69976 0.005357 -0.00056 -0.003675 +In 0.00344 2.92017 5.86151 0.00056 0.005357 0.003675 +In 2.90516 11.72691 0.0047 0.000796 -0.002879 0.002004 +In 5.83972 0.00443 2.94281 0.004246 -0.001232 0.000614 +In 2.92017 0.00344 5.86151 0.005357 0.00056 0.003675 +In 5.83436 2.90516 17.55658 0.002879 0.000796 -0.002004 +In 2.90516 5.83436 17.55658 0.000796 0.002879 -0.002004 +In 0.0 0.0 8.78064 -0.0 -0.0 -0.0 +In 0.0 8.78064 0.0 -0.0 -0.0 -0.0 +In 8.78064 0.0 0.0 -0.0 -0.0 -0.0 +In 0.0 0.0 14.63188 -0.0 -0.0 0.00047 +In 0.0 14.64105 0.0 -0.0 -0.002001 -0.0 +In 14.64105 0.0 0.0 -0.002001 -0.0 -0.0 +In 0.0 0.0 2.9294 -0.0 -0.0 -0.00047 +In 0.0 2.92023 0.0 -0.0 0.002001 -0.0 +In 2.92023 0.0 0.0 0.002001 -0.0 -0.0 +P 10.46166 10.46166 10.70553 -0.030276 -0.030276 -0.029573 +P 10.46166 7.09961 6.85574 -0.030276 0.030276 0.029573 +P 7.09961 10.46166 6.85574 0.030276 -0.030276 0.029573 +P 7.09961 7.09961 10.70553 0.030276 0.030276 -0.029573 +P 13.15584 10.2287 7.31336 0.00262 0.007112 -0.009182 +P 13.15584 7.33257 10.24791 0.00262 -0.007112 0.009182 +P 10.2287 13.15584 7.31336 0.007112 0.00262 -0.009182 +P 10.2639 7.29737 13.23556 0.009683 -0.009683 0.010773 +P 7.33257 13.15584 10.24791 -0.007112 0.00262 0.009182 +P 7.29737 10.2639 13.23556 -0.009683 0.009683 0.010773 +P 10.2639 10.2639 4.32572 0.009683 0.009683 -0.010773 +P 10.2287 4.40544 10.24791 0.007112 -0.00262 0.009182 +P 4.40544 10.2287 10.24791 -0.00262 0.007112 0.009182 +P 7.29737 7.29737 4.32572 -0.009683 -0.009683 -0.010773 +P 7.33257 4.40544 7.31336 -0.007112 -0.00262 -0.009182 +P 4.40544 7.33257 7.31336 -0.00262 -0.007112 -0.009182 +P 13.14892 13.14892 10.23353 0.005029 0.005029 0.008129 +P 13.27383 10.27411 13.2818 -0.001041 0.009213 0.002507 +P 10.27411 13.27383 13.2818 0.009213 -0.001041 0.002507 +P 13.27383 7.28717 4.27948 -0.001041 -0.009213 -0.002507 +P 13.14892 4.41236 7.32774 0.005029 -0.005029 -0.008129 +P 7.28717 13.27383 4.27948 -0.009213 -0.001041 -0.002507 +P 4.41236 13.14892 7.32774 -0.005029 0.005029 -0.008129 +P 7.28717 4.28744 13.2818 -0.009213 0.001041 0.002507 +P 4.28744 7.28717 13.2818 0.001041 -0.009213 0.002507 +P 10.27411 4.28744 4.27948 0.009213 0.001041 -0.002507 +P 4.28744 10.27411 4.27948 0.001041 0.009213 -0.002507 +P 4.41236 4.41236 10.23353 -0.005029 -0.005029 0.008129 +P 16.09685 10.24391 10.24338 0.002095 -0.001587 0.00071 +P 10.24391 16.09685 10.24338 -0.001587 0.002095 0.00071 +P 10.2499 10.2499 16.11169 0.002308 0.002308 0.005295 +P 16.09685 7.31736 7.3179 0.002095 0.001587 -0.00071 +P 13.17382 13.17382 4.38832 0.003112 0.003112 -0.004542 +P 13.17382 4.38745 13.17296 0.003112 -0.003112 0.004542 +P 7.31736 16.09685 7.3179 0.001587 0.002095 -0.00071 +P 7.31137 7.31137 16.11169 -0.002308 -0.002308 0.005295 +P 4.38745 13.17382 13.17296 -0.003112 0.003112 0.004542 +P 10.2499 7.31137 1.44959 0.002308 -0.002308 -0.005295 +P 7.31137 10.2499 1.44959 -0.002308 0.002308 -0.005295 +P 10.24391 1.46443 7.3179 -0.001587 -0.002095 -0.00071 +P 7.31736 1.46443 10.24338 0.001587 -0.002095 0.00071 +P 1.46443 10.24391 7.3179 -0.002095 -0.001587 -0.00071 +P 1.46443 7.31736 10.24338 -0.002095 0.001587 0.00071 +P 4.38745 4.38745 4.38832 -0.003112 -0.003112 -0.004542 +P 16.09602 13.17227 7.32327 0.000168 0.00333 -0.002795 +P 13.17227 16.09602 7.32327 0.00333 0.000168 -0.002795 +P 16.09694 7.31095 13.16252 -0.003256 -0.000764 0.003737 +P 13.19674 7.30939 16.11969 0.004719 -0.000908 -0.003176 +P 7.31095 16.09694 13.16252 -0.000764 -0.003256 0.003737 +P 7.30939 13.19674 16.11969 -0.000908 0.004719 -0.003176 +P 16.09694 10.25032 4.39875 -0.003256 0.000764 -0.003737 +P 16.09602 4.38901 10.23801 0.000168 -0.00333 0.002795 +P 10.25032 16.09694 4.39875 0.000764 -0.003256 -0.003737 +P 10.25188 4.36453 16.11969 0.000908 -0.004719 -0.003176 +P 4.38901 16.09602 10.23801 -0.00333 0.000168 0.002795 +P 4.36453 10.25188 16.11969 -0.004719 0.000908 -0.003176 +P 13.19674 10.25188 1.44159 0.004719 0.000908 0.003176 +P 10.25188 13.19674 1.44159 0.000908 0.004719 0.003176 +P 13.17227 1.46526 10.23801 0.00333 -0.000168 0.002795 +P 10.25032 1.46434 13.16252 0.000764 0.003256 0.003737 +P 1.46526 13.17227 10.23801 -0.000168 0.00333 0.002795 +P 1.46434 10.25032 13.16252 0.003256 0.000764 0.003737 +P 7.30939 4.36453 1.44159 -0.000908 -0.004719 0.003176 +P 7.31095 1.46434 4.39875 -0.000764 0.003256 -0.003737 +P 4.36453 7.30939 1.44159 -0.004719 -0.000908 0.003176 +P 4.38901 1.46526 7.32327 -0.00333 -0.000168 -0.002795 +P 1.46434 7.31095 4.39875 0.003256 -0.000764 -0.003737 +P 1.46526 4.38901 7.32327 -0.000168 -0.00333 -0.002795 +P 16.10035 13.18226 13.1594 0.002827 0.000786 0.003674 +P 13.18226 16.10035 13.1594 0.000786 0.002827 0.003674 +P 13.19101 13.19101 16.10548 0.004704 0.004704 0.00392 +P 16.10035 4.37901 4.40188 0.002827 -0.000786 -0.003674 +P 4.37901 16.10035 4.40188 -0.000786 0.002827 -0.003674 +P 4.37027 4.37027 16.10548 -0.004704 -0.004704 0.00392 +P 13.19101 4.37027 1.45579 0.004704 -0.004704 -0.00392 +P 13.18226 1.46093 4.40188 0.000786 -0.002827 -0.003674 +P 4.37027 13.19101 1.45579 -0.004704 0.004704 -0.00392 +P 1.46093 13.18226 4.40188 -0.002827 0.000786 -0.003674 +P 4.37901 1.46093 13.1594 -0.000786 -0.002827 0.003674 +P 1.46093 4.37901 13.1594 -0.002827 -0.000786 0.003674 +P 16.09585 16.09585 10.23836 0.001133 0.001133 -0.002539 +P 16.13497 10.26471 16.11511 0.000368 0.005759 0.001005 +P 10.26471 16.13497 16.11511 0.005759 0.000368 0.001005 +P 16.13497 7.29656 1.44616 0.000368 -0.005759 -0.001005 +P 16.09585 1.46543 7.32291 0.001133 -0.001133 0.002539 +P 7.29656 16.13497 1.44616 -0.005759 0.000368 -0.001005 +P 1.46543 16.09585 7.32291 -0.001133 0.001133 0.002539 +P 7.29656 1.42631 16.11511 -0.005759 -0.000368 0.001005 +P 1.42631 7.29656 16.11511 -0.000368 -0.005759 0.001005 +P 10.26471 1.42631 1.44616 0.005759 -0.000368 -0.001005 +P 1.42631 10.26471 1.44616 -0.000368 0.005759 -0.001005 +P 1.46543 1.46543 10.23836 -0.001133 -0.001133 -0.002539 +P 16.10165 16.10165 4.39713 0.000548 0.000548 -0.000143 +P 16.10506 4.37866 16.08884 -0.000788 -0.002072 0.000553 +P 16.10506 13.18261 1.47244 -0.000788 0.002072 -0.000553 +P 4.37866 16.10506 16.08884 -0.002072 -0.000788 0.000553 +P 13.18261 16.10506 1.47244 0.002072 -0.000788 -0.000553 +P 16.10165 1.45962 13.16414 0.000548 -0.000548 0.000143 +P 13.18261 1.45621 16.08884 0.002072 0.000788 0.000553 +P 1.45962 16.10165 13.16414 -0.000548 0.000548 0.000143 +P 1.45621 13.18261 16.08884 0.000788 0.002072 0.000553 +P 4.37866 1.45621 1.47244 -0.002072 0.000788 -0.000553 +P 1.45621 4.37866 1.47244 0.000788 -0.002072 -0.000553 +P 1.45962 1.45962 4.39713 -0.000548 -0.000548 -0.000143 +P 16.10104 16.10104 16.09648 0.000614 0.000614 -0.001553 +P 16.10104 1.46023 1.4648 0.000614 -0.000614 0.001553 +P 1.46023 16.10104 1.4648 -0.000614 0.000614 0.001553 +P 1.46023 1.46023 16.09648 -0.000614 -0.000614 -0.001553 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41869023 stress="-4.66337 0.0 -0.0 0.0 -4.66337 0.0 -0.0 0.0 -1.97904" pbc="T T T" +In 8.78064 8.78064 10.06871 0.0 -0.0 0.011 +In 8.78064 8.78064 7.49257 0.0 -0.0 -0.011 +In 11.66623 11.66623 8.78859 -0.005354 -0.005354 0.007077 +In 11.86574 8.73924 11.90712 -0.005377 0.000872 -0.001841 +In 8.73924 11.86574 11.90712 0.000872 -0.005377 -0.001841 +In 11.86574 8.82204 5.65416 -0.005377 -0.000872 0.001841 +In 11.66623 5.89504 8.77268 -0.005354 0.005354 -0.007077 +In 8.82204 11.86574 5.65416 -0.000872 -0.005377 0.001841 +In 8.82204 5.69554 11.90712 -0.000872 0.005377 -0.001841 +In 5.89504 11.66623 8.77268 0.005354 -0.005354 -0.007077 +In 5.69554 8.82204 11.90712 0.005377 -0.000872 -0.001841 +In 8.73924 5.69554 5.65416 0.000872 0.005377 0.001841 +In 5.69554 8.73924 5.65416 0.005377 0.000872 0.001841 +In 5.89504 5.89504 8.78859 0.005354 0.005354 0.007077 +In 14.63556 8.78064 8.78064 0.001519 -0.0 0.0 +In 8.78064 14.63556 8.78064 0.0 0.001519 0.0 +In 8.78064 8.78064 14.67026 0.0 -0.0 0.000732 +In 8.78064 8.78064 2.89102 0.0 -0.0 -0.000732 +In 8.78064 2.92572 8.78064 0.0 -0.001519 0.0 +In 2.92572 8.78064 8.78064 -0.001519 -0.0 0.0 +In 14.63992 11.71281 11.70568 0.001288 0.000409 -0.000244 +In 11.71281 14.63992 11.70568 0.000409 0.001288 -0.000244 +In 11.72099 11.72099 14.66859 0.000315 0.000315 0.001073 +In 14.62924 11.71456 5.86169 0.000604 0.001048 0.001227 +In 11.71456 14.62924 5.86169 0.001048 0.000604 0.001227 +In 14.62924 5.84672 11.69959 0.000604 -0.001048 -0.001227 +In 11.7362 5.82507 14.68412 0.002272 -0.002272 0.002362 +In 5.84672 14.62924 11.69959 -0.001048 0.000604 -0.001227 +In 5.82507 11.7362 14.68412 -0.002272 0.002272 0.002362 +In 14.63992 5.84847 5.85559 0.001288 -0.000409 0.000244 +In 11.7362 11.7362 2.87715 0.002272 0.002272 -0.002362 +In 11.71456 2.93203 11.69959 0.001048 -0.000604 -0.001227 +In 5.84847 14.63992 5.85559 -0.000409 0.001288 0.000244 +In 5.84028 5.84028 14.66859 -0.000315 -0.000315 0.001073 +In 2.93203 11.71456 11.69959 -0.000604 0.001048 -0.001227 +In 11.72099 5.84028 2.89268 0.000315 -0.000315 -0.001073 +In 11.71281 2.92136 5.85559 0.000409 -0.001288 0.000244 +In 5.84028 11.72099 2.89268 -0.000315 0.000315 -0.001073 +In 2.92136 11.71281 5.85559 -0.001288 0.000409 0.000244 +In 5.84847 2.92136 11.70568 -0.000409 -0.001288 -0.000244 +In 2.92136 5.84847 11.70568 -0.001288 -0.000409 -0.000244 +In 5.82507 5.82507 2.87715 -0.002272 -0.002272 -0.002362 +In 5.84672 2.93203 5.86169 -0.001048 -0.000604 0.001227 +In 2.93203 5.84672 5.86169 -0.000604 -0.001048 0.001227 +In 14.62561 14.62561 8.78969 0.000198 0.000198 0.00086 +In 14.70417 8.76495 14.69742 0.000271 0.000636 -0.0005 +In 8.76495 14.70417 14.69742 0.000636 0.000271 -0.0005 +In 14.70417 8.79632 2.86386 0.000271 -0.000636 0.0005 +In 14.62561 2.93567 8.77158 0.000198 -0.000198 -0.00086 +In 8.79632 14.70417 2.86386 -0.000636 0.000271 0.0005 +In 8.79632 2.85711 14.69742 -0.000636 -0.000271 -0.0005 +In 2.93567 14.62561 8.77158 -0.000198 0.000198 -0.00086 +In 2.85711 8.79632 14.69742 -0.000271 -0.000636 -0.0005 +In 8.76495 2.85711 2.86386 0.000636 -0.000271 0.0005 +In 2.85711 8.76495 2.86386 -0.000271 0.000636 0.0005 +In 2.93567 2.93567 8.78969 -0.000198 -0.000198 0.00086 +In -0.0 11.70689 8.78064 0.0 -0.000431 0.0 +In -0.0 8.78064 11.70721 0.0 -0.0 -0.00047 +In 11.70689 0.0 8.78064 -0.000431 -0.0 0.0 +In 8.78064 0.0 11.70721 0.0 -0.0 -0.00047 +In 11.72335 8.78064 -0.0 0.001302 -0.0 0.0 +In 8.78064 11.72335 -0.0 0.0 0.001302 0.0 +In -0.0 8.78064 5.85407 0.0 -0.0 0.00047 +In -0.0 5.85438 8.78064 0.0 0.000431 0.0 +In 8.78064 0.0 5.85407 0.0 -0.0 0.00047 +In 5.85438 0.0 8.78064 0.000431 -0.0 0.0 +In 8.78064 5.83793 -0.0 0.0 -0.001302 0.0 +In 5.83793 8.78064 -0.0 -0.001302 -0.0 0.0 +In 14.64411 14.64411 14.62643 0.001032 0.001032 0.000377 +In 14.64217 14.64217 2.9332 0.00086 0.00086 0.000782 +In 14.64217 2.91911 14.62807 0.00086 -0.00086 -0.000782 +In 2.91911 14.64217 14.62807 -0.00086 0.00086 -0.000782 +In 14.64411 2.91717 2.93485 0.001032 -0.001032 -0.000377 +In 2.91717 14.64411 2.93485 -0.001032 0.001032 -0.000377 +In 2.91717 2.91717 14.62643 -0.001032 -0.001032 0.000377 +In 2.91911 2.91911 2.9332 -0.00086 -0.00086 0.000782 +In 0.00384 14.63976 11.69892 0.000507 0.000687 -0.001389 +In 0.00445 11.72097 14.61888 0.000758 0.001214 -0.001157 +In 14.63976 0.00384 11.69892 0.000687 0.000507 -0.001389 +In 14.65612 11.72655 17.55648 0.000197 0.001644 8.1e-5 +In 11.72097 0.00445 14.61888 0.001214 0.000758 -0.001157 +In 11.72655 14.65612 17.55648 0.001644 0.000197 8.1e-5 +In 17.55744 14.63976 5.86235 -0.000507 0.000687 0.001389 +In 14.63976 17.55744 5.86235 0.000687 -0.000507 0.001389 +In 17.55683 5.8403 14.61888 -0.000758 -0.001214 -0.001157 +In 14.65612 5.83472 0.00479 0.000197 -0.001644 -8.1e-5 +In 17.55683 11.72097 2.94239 -0.000758 0.001214 0.001157 +In 5.8403 17.55683 14.61888 -0.001214 -0.000758 -0.001157 +In 5.83472 14.65612 0.00479 -0.001644 0.000197 -8.1e-5 +In 11.72097 17.55683 2.94239 0.001214 -0.000758 0.001157 +In 17.55744 2.92151 11.69892 -0.000507 -0.000687 -0.001389 +In 11.72655 2.90515 0.00479 0.001644 -0.000197 -8.1e-5 +In 0.00445 5.8403 2.94239 0.000758 -0.001214 0.001157 +In 2.92151 17.55744 11.69892 -0.000687 -0.000507 -0.001389 +In 0.00384 2.92151 5.86235 0.000507 -0.000687 0.001389 +In 2.90515 11.72655 0.00479 -0.000197 0.001644 -8.1e-5 +In 5.8403 0.00445 2.94239 -0.001214 0.000758 0.001157 +In 2.92151 0.00384 5.86235 -0.000687 0.000507 0.001389 +In 5.83472 2.90515 17.55648 -0.001644 -0.000197 8.1e-5 +In 2.90515 5.83472 17.55648 -0.000197 -0.001644 8.1e-5 +In -0.0 0.0 8.78064 0.0 -0.0 0.0 +In -0.0 8.78064 -0.0 0.0 -0.0 0.0 +In 8.78064 0.0 -0.0 0.0 -0.0 0.0 +In -0.0 0.0 14.63112 0.0 -0.0 -0.000674 +In -0.0 14.64087 -0.0 0.0 0.000625 0.0 +In 14.64087 0.0 -0.0 0.000625 -0.0 0.0 +In -0.0 0.0 2.93016 0.0 -0.0 0.000674 +In -0.0 2.9204 -0.0 0.0 -0.000625 0.0 +In 2.9204 0.0 -0.0 -0.000625 -0.0 0.0 +P 10.46537 10.46537 10.71129 -0.002485 -0.002485 -0.004353 +P 10.46537 7.0959 6.84999 -0.002485 0.002485 0.004353 +P 7.0959 10.46537 6.84999 0.002485 -0.002485 0.004353 +P 7.0959 7.0959 10.71129 0.002485 0.002485 -0.004353 +P 13.1539 10.22949 7.3129 -0.001972 0.001552 -0.000183 +P 13.1539 7.33178 10.24838 -0.001972 -0.001552 0.000183 +P 10.22949 13.1539 7.3129 0.001552 -0.001972 -0.000183 +P 10.26443 7.29685 13.2389 -0.000478 0.000478 0.001896 +P 7.33178 13.1539 10.24838 -0.001552 -0.001972 0.000183 +P 7.29685 10.26443 13.2389 0.000478 -0.000478 0.001896 +P 10.26443 10.26443 4.32238 -0.000478 -0.000478 -0.001896 +P 10.22949 4.40737 10.24838 0.001552 0.001972 0.000183 +P 4.40737 10.22949 10.24838 0.001972 0.001552 0.000183 +P 7.29685 7.29685 4.32238 0.000478 0.000478 -0.001896 +P 7.33178 4.40737 7.3129 -0.001552 0.001972 -0.000183 +P 4.40737 7.33178 7.3129 0.001972 -0.001552 -0.000183 +P 13.14956 13.14956 10.2366 0.000344 0.000344 0.003665 +P 13.27371 10.27285 13.28333 0.002147 0.000323 0.003151 +P 10.27285 13.27371 13.28333 0.000323 0.002147 0.003151 +P 13.27371 7.28843 4.27794 0.002147 -0.000323 -0.003151 +P 13.14956 4.41172 7.32467 0.000344 -0.000344 -0.003665 +P 7.28843 13.27371 4.27794 -0.000323 0.002147 -0.003151 +P 4.41172 13.14956 7.32467 -0.000344 0.000344 -0.003665 +P 7.28843 4.28757 13.28333 -0.000323 -0.002147 0.003151 +P 4.28757 7.28843 13.28333 -0.002147 -0.000323 0.003151 +P 10.27285 4.28757 4.27794 0.000323 -0.002147 -0.003151 +P 4.28757 10.27285 4.27794 -0.002147 0.000323 -0.003151 +P 4.41172 4.41172 10.2366 -0.000344 -0.000344 0.003665 +P 16.09548 10.24341 10.24281 0.000411 0.000343 -0.000123 +P 10.24341 16.09548 10.24281 0.000343 0.000411 -0.000123 +P 10.25064 10.25064 16.11188 0.000293 0.000293 0.001715 +P 16.09548 7.31787 7.31846 0.000411 -0.000343 0.000123 +P 13.17359 13.17359 4.3887 -0.001018 -0.001018 -0.000798 +P 13.17359 4.38768 13.17257 -0.001018 0.001018 0.000798 +P 7.31787 16.09548 7.31846 -0.000343 0.000411 0.000123 +P 7.31064 7.31064 16.11188 -0.000293 -0.000293 0.001715 +P 4.38768 13.17359 13.17257 0.001018 -0.001018 0.000798 +P 10.25064 7.31064 1.4494 0.000293 -0.000293 -0.001715 +P 7.31064 10.25064 1.4494 -0.000293 0.000293 -0.001715 +P 10.24341 1.4658 7.31846 0.000343 -0.000411 0.000123 +P 7.31787 1.4658 10.24281 -0.000343 -0.000411 -0.000123 +P 1.4658 10.24341 7.31846 -0.000411 0.000343 0.000123 +P 1.4658 7.31787 10.24281 -0.000411 -0.000343 -0.000123 +P 4.38768 4.38768 4.3887 0.001018 0.001018 -0.000798 +P 16.09473 13.17129 7.32327 0.000993 -0.001623 -0.000428 +P 13.17129 16.09473 7.32327 -0.001623 0.000993 -0.000428 +P 16.09733 7.31129 13.16252 0.001454 4.0e-5 -0.000837 +P 13.19698 7.30946 16.11979 -0.00026 -0.001114 0.001449 +P 7.31129 16.09733 13.16252 4.0e-5 0.001454 -0.000837 +P 7.30946 13.19698 16.11979 -0.001114 -0.00026 0.001449 +P 16.09733 10.24999 4.39876 0.001454 -4.0e-5 0.000837 +P 16.09473 4.38998 10.23801 0.000993 0.001623 0.000428 +P 10.24999 16.09733 4.39876 -4.0e-5 0.001454 0.000837 +P 10.25182 4.3643 16.11979 0.001114 0.00026 0.001449 +P 4.38998 16.09473 10.23801 0.001623 0.000993 0.000428 +P 4.3643 10.25182 16.11979 0.00026 0.001114 0.001449 +P 13.19698 10.25182 1.44148 -0.00026 0.001114 -0.001449 +P 10.25182 13.19698 1.44148 0.001114 -0.00026 -0.001449 +P 13.17129 1.46654 10.23801 -0.001623 -0.000993 0.000428 +P 10.24999 1.46394 13.16252 -4.0e-5 -0.001454 -0.000837 +P 1.46654 13.17129 10.23801 -0.000993 -0.001623 0.000428 +P 1.46394 10.24999 13.16252 -0.001454 -4.0e-5 -0.000837 +P 7.30946 4.3643 1.44148 -0.001114 0.00026 -0.001449 +P 7.31129 1.46394 4.39876 4.0e-5 -0.001454 0.000837 +P 4.3643 7.30946 1.44148 0.00026 -0.001114 -0.001449 +P 4.38998 1.46654 7.32327 0.001623 -0.000993 -0.000428 +P 1.46394 7.31129 4.39876 -0.001454 4.0e-5 0.000837 +P 1.46654 4.38998 7.32327 -0.000993 0.001623 -0.000428 +P 16.10076 13.18181 13.15977 -8.0e-6 -0.001163 -0.000222 +P 13.18181 16.10076 13.15977 -0.001163 -8.0e-6 -0.000222 +P 13.192 13.192 16.10615 -0.000274 -0.000274 -0.001244 +P 16.10076 4.37947 4.4015 -8.0e-6 0.001163 0.000222 +P 4.37947 16.10076 4.4015 0.001163 -8.0e-6 0.000222 +P 4.36928 4.36928 16.10615 0.000274 0.000274 -0.001244 +P 13.192 4.36928 1.45513 -0.000274 0.000274 0.001244 +P 13.18181 1.46052 4.4015 -0.001163 8.0e-6 0.000222 +P 4.36928 13.192 1.45513 0.000274 -0.000274 0.001244 +P 1.46052 13.18181 4.4015 8.0e-6 -0.001163 0.000222 +P 4.37947 1.46052 13.15977 0.001163 8.0e-6 -0.000222 +P 1.46052 4.37947 13.15977 8.0e-6 0.001163 -0.000222 +P 16.09566 16.09566 10.23805 0.000272 0.000272 0.001609 +P 16.13518 10.26494 16.11557 0.000264 0.000554 -9.0e-6 +P 10.26494 16.13518 16.11557 0.000554 0.000264 -9.0e-6 +P 16.13518 7.29634 1.4457 0.000264 -0.000554 9.0e-6 +P 16.09566 1.46561 7.32323 0.000272 -0.000272 -0.001609 +P 7.29634 16.13518 1.4457 -0.000554 0.000264 9.0e-6 +P 1.46561 16.09566 7.32323 -0.000272 0.000272 -0.001609 +P 7.29634 1.4261 16.11557 -0.000554 -0.000264 -9.0e-6 +P 1.4261 7.29634 16.11557 -0.000264 -0.000554 -9.0e-6 +P 10.26494 1.4261 1.4457 0.000554 -0.000264 9.0e-6 +P 1.4261 10.26494 1.4457 -0.000264 0.000554 9.0e-6 +P 1.46561 1.46561 10.23805 -0.000272 -0.000272 0.001609 +P 16.10127 16.10127 4.39774 -1.8e-5 -1.8e-5 0.000957 +P 16.10479 4.37866 16.08877 -0.000371 0.000431 0.000532 +P 16.10479 13.18262 1.4725 -0.000371 -0.000431 -0.000532 +P 4.37866 16.10479 16.08877 0.000431 -0.000371 0.000532 +P 13.18262 16.10479 1.4725 -0.000431 -0.000371 -0.000532 +P 16.10127 1.46 13.16353 -1.8e-5 1.8e-5 -0.000957 +P 13.18262 1.45648 16.08877 -0.000431 0.000371 0.000532 +P 1.46 16.10127 13.16353 1.8e-5 -1.8e-5 -0.000957 +P 1.45648 13.18262 16.08877 0.000371 -0.000431 0.000532 +P 4.37866 1.45648 1.4725 0.000431 0.000371 -0.000532 +P 1.45648 4.37866 1.4725 0.000371 0.000431 -0.000532 +P 1.46 1.46 4.39774 1.8e-5 1.8e-5 0.000957 +P 16.10115 16.10115 16.09617 0.000292 0.000292 -0.000781 +P 16.10115 1.46012 1.46511 0.000292 -0.000292 0.000781 +P 1.46012 16.10115 1.46511 -0.000292 0.000292 0.000781 +P 1.46012 1.46012 16.09617 -0.000292 -0.000292 -0.000781 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.4187647 stress="-4.65671 0.0 0.0 0.0 -4.65671 0.0 0.0 0.0 -1.9837" pbc="T T T" +In 8.78064 8.78064 10.06935 -0.0 0.0 -0.004135 +In 8.78064 8.78064 7.49193 -0.0 0.0 0.004135 +In 11.66619 11.66619 8.78971 -0.004466 -0.004466 0.003011 +In 11.86556 8.73888 11.90765 -0.004131 0.002656 -0.002506 +In 8.73888 11.86556 11.90765 0.002656 -0.004131 -0.002506 +In 11.86556 8.8224 5.65362 -0.004131 -0.002656 0.002506 +In 11.66619 5.89508 8.77156 -0.004466 0.004466 -0.003011 +In 8.8224 11.86556 5.65362 -0.002656 -0.004131 0.002506 +In 8.8224 5.69571 11.90765 -0.002656 0.004131 -0.002506 +In 5.89508 11.66619 8.77156 0.004466 -0.004466 -0.003011 +In 5.69571 8.8224 11.90765 0.004131 -0.002656 -0.002506 +In 8.73888 5.69571 5.65362 0.002656 0.004131 0.002506 +In 5.69571 8.73888 5.65362 0.004131 0.002656 0.002506 +In 5.89508 5.89508 8.78971 0.004466 0.004466 0.003011 +In 14.63499 8.78064 8.78064 0.00164 0.0 0.0 +In 8.78064 14.63499 8.78064 -0.0 0.00164 0.0 +In 8.78064 8.78064 14.67078 -0.0 0.0 0.001177 +In 8.78064 8.78064 2.8905 -0.0 0.0 -0.001177 +In 8.78064 2.92629 8.78064 -0.0 -0.00164 0.0 +In 2.92629 8.78064 8.78064 -0.00164 0.0 0.0 +In 14.63989 11.71247 11.70605 0.001667 0.000365 -7.3e-5 +In 11.71247 14.63989 11.70605 0.000365 0.001667 -7.3e-5 +In 11.7212 11.7212 14.66863 -0.000329 -0.000329 0.001627 +In 14.62912 11.71422 5.86174 0.000618 0.002126 0.000203 +In 11.71422 14.62912 5.86174 0.002126 0.000618 0.000203 +In 14.62912 5.84705 11.69954 0.000618 -0.002126 -0.000203 +In 11.73644 5.82484 14.68447 0.002034 -0.002034 0.002382 +In 5.84705 14.62912 11.69954 -0.002126 0.000618 -0.000203 +In 5.82484 11.73644 14.68447 -0.002034 0.002034 0.002382 +In 14.63989 5.84881 5.85522 0.001667 -0.000365 7.3e-5 +In 11.73644 11.73644 2.87681 0.002034 0.002034 -0.002382 +In 11.71422 2.93216 11.69954 0.002126 -0.000618 -0.000203 +In 5.84881 14.63989 5.85522 -0.000365 0.001667 7.3e-5 +In 5.84007 5.84007 14.66863 0.000329 0.000329 0.001627 +In 2.93216 11.71422 11.69954 -0.000618 0.002126 -0.000203 +In 11.7212 5.84007 2.89265 -0.000329 0.000329 -0.001627 +In 11.71247 2.92138 5.85522 0.000365 -0.001667 7.3e-5 +In 5.84007 11.7212 2.89265 0.000329 -0.000329 -0.001627 +In 2.92138 11.71247 5.85522 -0.001667 0.000365 7.3e-5 +In 5.84881 2.92138 11.70605 -0.000365 -0.001667 -7.3e-5 +In 2.92138 5.84881 11.70605 -0.001667 -0.000365 -7.3e-5 +In 5.82484 5.82484 2.87681 -0.002034 -0.002034 -0.002382 +In 5.84705 2.93216 5.86174 -0.002126 -0.000618 0.000203 +In 2.93216 5.84705 5.86174 -0.000618 -0.002126 0.000203 +In 14.62554 14.62554 8.78981 -0.000272 -0.000272 0.000728 +In 14.70448 8.76475 14.69767 -0.000347 0.000595 -0.000687 +In 8.76475 14.70448 14.69767 0.000595 -0.000347 -0.000687 +In 14.70448 8.79652 2.8636 -0.000347 -0.000595 0.000687 +In 14.62554 2.93573 8.77146 -0.000272 0.000272 -0.000728 +In 8.79652 14.70448 2.8636 -0.000595 -0.000347 0.000687 +In 8.79652 2.85679 14.69767 -0.000595 0.000347 -0.000687 +In 2.93573 14.62554 8.77146 0.000272 -0.000272 -0.000728 +In 2.85679 8.79652 14.69767 0.000347 -0.000595 -0.000687 +In 8.76475 2.85679 2.8636 0.000595 0.000347 0.000687 +In 2.85679 8.76475 2.8636 0.000347 0.000595 0.000687 +In 2.93573 2.93573 8.78981 0.000272 0.000272 0.000728 +In -0.0 11.7067 8.78064 -0.0 -0.000192 0.0 +In -0.0 8.78064 11.70673 -0.0 0.0 0.000926 +In 11.7067 0.0 8.78064 -0.000192 0.0 0.0 +In 8.78064 0.0 11.70673 -0.0 0.0 0.000926 +In 11.7233 8.78064 -0.0 0.001724 0.0 0.0 +In 8.78064 11.7233 -0.0 -0.0 0.001724 0.0 +In -0.0 8.78064 5.85455 -0.0 0.0 -0.000926 +In -0.0 5.85457 8.78064 -0.0 0.000192 0.0 +In 8.78064 0.0 5.85455 -0.0 0.0 -0.000926 +In 5.85457 0.0 8.78064 0.000192 0.0 0.0 +In 8.78064 5.83798 -0.0 -0.0 -0.001724 0.0 +In 5.83798 8.78064 -0.0 -0.001724 0.0 0.0 +In 14.64424 14.64424 14.62631 0.000446 0.000446 0.000133 +In 14.64211 14.64211 2.93335 0.000868 0.000868 0.000447 +In 14.64211 2.91917 14.62793 0.000868 -0.000868 -0.000447 +In 2.91917 14.64211 14.62793 -0.000868 0.000868 -0.000447 +In 14.64424 2.91704 2.93496 0.000446 -0.000446 -0.000133 +In 2.91704 14.64424 2.93496 -0.000446 0.000446 -0.000133 +In 2.91704 2.91704 14.62631 -0.000446 -0.000446 0.000133 +In 2.91917 2.91917 2.93335 -0.000868 -0.000868 0.000447 +In 0.00398 14.63955 11.69868 -5.8e-5 0.000608 -0.00025 +In 0.00447 11.72096 14.61893 0.000926 0.001368 -0.001127 +In 14.63955 0.00398 11.69868 0.000608 -5.8e-5 -0.00025 +In 14.65615 11.72657 17.55648 -0.000131 0.001868 -0.000407 +In 11.72096 0.00447 14.61893 0.001368 0.000926 -0.001127 +In 11.72657 14.65615 17.55648 0.001868 -0.000131 -0.000407 +In 17.55729 14.63955 5.8626 5.8e-5 0.000608 0.00025 +In 14.63955 17.55729 5.8626 0.000608 5.8e-5 0.00025 +In 17.5568 5.84031 14.61893 -0.000926 -0.001368 -0.001127 +In 14.65615 5.83471 0.00479 -0.000131 -0.001868 0.000407 +In 17.5568 11.72096 2.94234 -0.000926 0.001368 0.001127 +In 5.84031 17.5568 14.61893 -0.001368 -0.000926 -0.001127 +In 5.83471 14.65615 0.00479 -0.001868 -0.000131 0.000407 +In 11.72096 17.5568 2.94234 0.001368 -0.000926 0.001127 +In 17.55729 2.92173 11.69868 5.8e-5 -0.000608 -0.00025 +In 11.72657 2.90512 0.00479 0.001868 0.000131 0.000407 +In 0.00447 5.84031 2.94234 0.000926 -0.001368 0.001127 +In 2.92173 17.55729 11.69868 -0.000608 5.8e-5 -0.00025 +In 0.00398 2.92173 5.8626 -5.8e-5 -0.000608 0.00025 +In 2.90512 11.72657 0.00479 0.000131 0.001868 0.000407 +In 5.84031 0.00447 2.94234 -0.001368 0.000926 0.001127 +In 2.92173 0.00398 5.8626 -0.000608 -5.8e-5 0.00025 +In 5.83471 2.90512 17.55648 -0.001868 0.000131 -0.000407 +In 2.90512 5.83471 17.55648 0.000131 -0.001868 -0.000407 +In -0.0 0.0 8.78064 -0.0 0.0 0.0 +In -0.0 8.78064 -0.0 -0.0 0.0 0.0 +In 8.78064 0.0 -0.0 -0.0 0.0 0.0 +In -0.0 0.0 14.63087 -0.0 0.0 -0.000636 +In -0.0 14.6409 -0.0 -0.0 0.000519 0.0 +In 14.6409 0.0 -0.0 0.000519 0.0 0.0 +In -0.0 0.0 2.9304 -0.0 0.0 0.000636 +In -0.0 2.92038 -0.0 -0.0 -0.000519 0.0 +In 2.92038 0.0 -0.0 -0.000519 0.0 0.0 +P 10.46508 10.46508 10.71174 -0.00094 -0.00094 -0.001256 +P 10.46508 7.0962 6.84953 -0.00094 0.00094 0.001256 +P 7.0962 10.46508 6.84953 0.00094 -0.00094 0.001256 +P 7.0962 7.0962 10.71174 0.00094 0.00094 -0.001256 +P 13.15352 10.22963 7.31288 -0.003143 0.00118 0.001189 +P 13.15352 7.33165 10.24839 -0.003143 -0.00118 -0.001189 +P 10.22963 13.15352 7.31288 0.00118 -0.003143 0.001189 +P 10.2645 7.29677 13.23971 -0.000678 0.000678 0.001174 +P 7.33165 13.15352 10.24839 -0.00118 -0.003143 -0.001189 +P 7.29677 10.2645 13.23971 0.000678 -0.000678 0.001174 +P 10.2645 10.2645 4.32156 -0.000678 -0.000678 -0.001174 +P 10.22963 4.40776 10.24839 0.00118 0.003143 -0.001189 +P 4.40776 10.22963 10.24839 0.003143 0.00118 -0.001189 +P 7.29677 7.29677 4.32156 0.000678 0.000678 -0.001174 +P 7.33165 4.40776 7.31288 -0.00118 0.003143 0.001189 +P 4.40776 7.33165 7.31288 0.003143 -0.00118 0.001189 +P 13.1497 13.1497 10.23741 -0.000374 -0.000374 0.001303 +P 13.2738 10.27258 13.28385 0.001194 5.3e-5 0.000911 +P 10.27258 13.2738 13.28385 5.3e-5 0.001194 0.000911 +P 13.2738 7.28869 4.27743 0.001194 -5.3e-5 -0.000911 +P 13.1497 4.41158 7.32386 -0.000374 0.000374 -0.001303 +P 7.28869 13.2738 4.27743 -5.3e-5 0.001194 -0.000911 +P 4.41158 13.1497 7.32386 0.000374 -0.000374 -0.001303 +P 7.28869 4.28748 13.28385 -5.3e-5 -0.001194 0.000911 +P 4.28748 7.28869 13.28385 -0.001194 -5.3e-5 0.000911 +P 10.27258 4.28748 4.27743 5.3e-5 -0.001194 -0.000911 +P 4.28748 10.27258 4.27743 -0.001194 5.3e-5 -0.000911 +P 4.41158 4.41158 10.23741 0.000374 0.000374 0.001303 +P 16.09516 10.2433 10.24263 0.000921 0.000722 0.000225 +P 10.2433 16.09516 10.24263 0.000722 0.000921 0.000225 +P 10.25082 10.25082 16.11201 -1.4e-5 -1.4e-5 0.001121 +P 16.09516 7.31797 7.31865 0.000921 -0.000722 -0.000225 +P 13.17348 13.17348 4.38875 -0.000353 -0.000353 0.000105 +P 13.17348 4.38779 13.17253 -0.000353 0.000353 -0.000105 +P 7.31797 16.09516 7.31865 -0.000722 0.000921 -0.000225 +P 7.31045 7.31045 16.11201 1.4e-5 1.4e-5 0.001121 +P 4.38779 13.17348 13.17253 0.000353 -0.000353 -0.000105 +P 10.25082 7.31045 1.44927 -1.4e-5 1.4e-5 -0.001121 +P 7.31045 10.25082 1.44927 1.4e-5 -1.4e-5 -0.001121 +P 10.2433 1.46611 7.31865 0.000722 -0.000921 -0.000225 +P 7.31797 1.46611 10.24263 -0.000722 -0.000921 0.000225 +P 1.46611 10.2433 7.31865 -0.000921 0.000722 -0.000225 +P 1.46611 7.31797 10.24263 -0.000921 -0.000722 0.000225 +P 4.38779 4.38779 4.38875 0.000353 0.000353 0.000105 +P 16.09454 13.171 7.32331 0.001118 -0.000915 0.000357 +P 13.171 16.09454 7.32331 -0.000915 0.001118 0.000357 +P 16.09752 7.31138 13.16245 0.001089 -0.000117 -0.0013 +P 13.19699 7.30943 16.11994 0.000495 -0.000842 0.001368 +P 7.31138 16.09752 13.16245 -0.000117 0.001089 -0.0013 +P 7.30943 13.19699 16.11994 -0.000842 0.000495 0.001368 +P 16.09752 10.2499 4.39882 0.001089 0.000117 0.0013 +P 16.09454 4.39028 10.23797 0.001118 0.000915 -0.000357 +P 10.2499 16.09752 4.39882 0.000117 0.001089 0.0013 +P 10.25184 4.36428 16.11994 0.000842 -0.000495 0.001368 +P 4.39028 16.09454 10.23797 0.000915 0.001118 -0.000357 +P 4.36428 10.25184 16.11994 -0.000495 0.000842 0.001368 +P 13.19699 10.25184 1.44134 0.000495 0.000842 -0.001368 +P 10.25184 13.19699 1.44134 0.000842 0.000495 -0.001368 +P 13.171 1.46673 10.23797 -0.000915 -0.001118 -0.000357 +P 10.2499 1.46376 13.16245 0.000117 -0.001089 -0.0013 +P 1.46673 13.171 10.23797 -0.001118 -0.000915 -0.000357 +P 1.46376 10.2499 13.16245 -0.001089 0.000117 -0.0013 +P 7.30943 4.36428 1.44134 -0.000842 -0.000495 -0.001368 +P 7.31138 1.46376 4.39882 -0.000117 -0.001089 0.0013 +P 4.36428 7.30943 1.44134 -0.000495 -0.000842 -0.001368 +P 4.39028 1.46673 7.32331 0.000915 -0.001118 0.000357 +P 1.46376 7.31138 4.39882 -0.001089 -0.000117 0.0013 +P 1.46673 4.39028 7.32331 -0.001118 0.000915 0.000357 +P 16.10082 13.18166 13.15979 0.000372 -4.0e-6 -0.000572 +P 13.18166 16.10082 13.15979 -4.0e-6 0.000372 -0.000572 +P 13.19212 13.19212 16.10614 0.000163 0.000163 -0.001223 +P 16.10082 4.37962 4.40148 0.000372 4.0e-6 0.000572 +P 4.37962 16.10082 4.40148 4.0e-6 0.000372 0.000572 +P 4.36915 4.36915 16.10614 -0.000163 -0.000163 -0.001223 +P 13.19212 4.36915 1.45513 0.000163 -0.000163 0.001223 +P 13.18166 1.46046 4.40148 -4.0e-6 -0.000372 0.000572 +P 4.36915 13.19212 1.45513 -0.000163 0.000163 0.001223 +P 1.46046 13.18166 4.40148 -0.000372 -4.0e-6 0.000572 +P 4.37962 1.46046 13.15979 4.0e-6 -0.000372 -0.000572 +P 1.46046 4.37962 13.15979 -0.000372 4.0e-6 -0.000572 +P 16.09562 16.09562 10.23811 0.000566 0.000566 0.001 +P 16.13526 10.26497 16.11569 0.000275 0.000675 -0.00035 +P 10.26497 16.13526 16.11569 0.000675 0.000275 -0.00035 +P 16.13526 7.29631 1.44559 0.000275 -0.000675 0.00035 +P 16.09562 1.46566 7.32317 0.000566 -0.000566 -0.001 +P 7.29631 16.13526 1.44559 -0.000675 0.000275 0.00035 +P 1.46566 16.09562 7.32317 -0.000566 0.000566 -0.001 +P 7.29631 1.42601 16.11569 -0.000675 -0.000275 -0.00035 +P 1.42601 7.29631 16.11569 -0.000275 -0.000675 -0.00035 +P 10.26497 1.42601 1.44559 0.000675 -0.000275 0.00035 +P 1.42601 10.26497 1.44559 -0.000275 0.000675 0.00035 +P 1.46566 1.46566 10.23811 -0.000566 -0.000566 0.001 +P 16.10119 16.10119 4.39793 0.000191 0.000191 0.001054 +P 16.10472 4.37868 16.08878 4.4e-5 -0.000164 0.000179 +P 16.10472 13.1826 1.47249 4.4e-5 0.000164 -0.000179 +P 4.37868 16.10472 16.08878 -0.000164 4.4e-5 0.000179 +P 13.1826 16.10472 1.47249 0.000164 4.4e-5 -0.000179 +P 16.10119 1.46008 13.16334 0.000191 -0.000191 -0.001054 +P 13.1826 1.45656 16.08878 0.000164 -4.4e-5 0.000179 +P 1.46008 16.10119 13.16334 -0.000191 0.000191 -0.001054 +P 1.45656 13.1826 16.08878 -4.4e-5 0.000164 0.000179 +P 4.37868 1.45656 1.47249 -0.000164 -4.4e-5 -0.000179 +P 1.45656 4.37868 1.47249 -4.4e-5 -0.000164 -0.000179 +P 1.46008 1.46008 4.39793 -0.000191 -0.000191 0.001054 +P 16.1012 16.1012 16.09608 0.000623 0.000623 -0.000416 +P 16.1012 1.46007 1.4652 0.000623 -0.000623 0.000416 +P 1.46007 16.1012 1.4652 -0.000623 0.000623 0.000416 +P 1.46007 1.46007 16.09608 -0.000623 -0.000623 -0.000416 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41560223 stress="-4.59259 0.0 0.0 0.0 -4.59259 -0.0 0.0 -0.0 -2.07176" pbc="T T T" +In 8.78064 8.78064 10.07639 0.0 0.0 -0.190943 +In 8.78064 8.78064 7.48488 0.0 0.0 0.190943 +In 11.6651 11.6651 8.7862 -0.001507 -0.001507 0.003728 +In 11.86532 8.74097 11.90447 0.004166 0.002729 0.006922 +In 8.74097 11.86532 11.90447 0.002729 0.004166 0.006922 +In 11.86532 8.82031 5.6568 0.004166 -0.002729 -0.006922 +In 11.6651 5.89617 8.77508 -0.001507 0.001507 -0.003728 +In 8.82031 11.86532 5.6568 -0.002729 0.004166 -0.006922 +In 8.82031 5.69595 11.90447 -0.002729 -0.004166 0.006922 +In 5.89617 11.6651 8.77508 0.001507 -0.001507 -0.003728 +In 5.69595 8.82031 11.90447 -0.004166 -0.002729 0.006922 +In 8.74097 5.69595 5.6568 0.002729 -0.004166 -0.006922 +In 5.69595 8.74097 5.6568 -0.004166 0.002729 -0.006922 +In 5.89617 5.89617 8.7862 0.001507 0.001507 0.003728 +In 14.63857 8.78064 8.78064 -0.004259 0.0 0.0 +In 8.78064 14.63857 8.78064 0.0 -0.004259 0.0 +In 8.78064 8.78064 14.66831 0.0 0.0 0.001437 +In 8.78064 8.78064 2.89297 0.0 0.0 -0.001437 +In 8.78064 2.9227 8.78064 0.0 0.004259 0.0 +In 2.9227 8.78064 8.78064 0.004259 0.0 0.0 +In 14.6404 11.71419 11.704 -0.001451 -0.000133 0.001607 +In 11.71419 14.6404 11.704 -0.000133 -0.001451 0.001607 +In 11.72002 11.72002 14.66854 0.002369 0.002369 -0.000222 +In 14.63 11.71638 5.86198 -0.001214 -0.004924 -0.001046 +In 11.71638 14.63 5.86198 -0.004924 -0.001214 -0.001046 +In 14.63 5.84489 11.6993 -0.001214 0.004924 0.001046 +In 11.73537 5.82591 14.68314 0.003719 -0.003719 0.00319 +In 5.84489 14.63 11.6993 0.004924 -0.001214 0.001046 +In 5.82591 11.73537 14.68314 -0.003719 0.003719 0.00319 +In 14.6404 5.84709 5.85728 -0.001451 0.000133 -0.001607 +In 11.73537 11.73537 2.87814 0.003719 0.003719 -0.00319 +In 11.71638 2.93128 11.6993 -0.004924 0.001214 0.001046 +In 5.84709 14.6404 5.85728 0.000133 -0.001451 -0.001607 +In 5.84125 5.84125 14.66854 -0.002369 -0.002369 -0.000222 +In 2.93128 11.71638 11.6993 0.001214 -0.004924 0.001046 +In 11.72002 5.84125 2.89274 0.002369 -0.002369 0.000222 +In 11.71419 2.92088 5.85728 -0.000133 0.001451 -0.001607 +In 5.84125 11.72002 2.89274 -0.002369 0.002369 0.000222 +In 2.92088 11.71419 5.85728 0.001451 -0.000133 -0.001607 +In 5.84709 2.92088 11.704 0.000133 0.001451 0.001607 +In 2.92088 5.84709 11.704 0.001451 0.000133 0.001607 +In 5.82591 5.82591 2.87814 -0.003719 -0.003719 -0.00319 +In 5.84489 2.93128 5.86198 0.004924 0.001214 -0.001046 +In 2.93128 5.84489 5.86198 0.001214 0.004924 -0.001046 +In 14.62625 14.62625 8.78906 -0.00061 -0.00061 7.8e-5 +In 14.70295 8.76587 14.69644 0.002731 -0.002201 0.001026 +In 8.76587 14.70295 14.69644 -0.002201 0.002731 0.001026 +In 14.70295 8.79541 2.86484 0.002731 0.002201 -0.001026 +In 14.62625 2.93503 8.77221 -0.00061 0.00061 -7.8e-5 +In 8.79541 14.70295 2.86484 0.002201 0.002731 -0.001026 +In 8.79541 2.85833 14.69644 0.002201 -0.002731 0.001026 +In 2.93503 14.62625 8.77221 0.00061 -0.00061 -7.8e-5 +In 2.85833 8.79541 14.69644 -0.002731 0.002201 0.001026 +In 8.76587 2.85833 2.86484 -0.002201 -0.002731 -0.001026 +In 2.85833 8.76587 2.86484 -0.002731 -0.002201 -0.001026 +In 2.93503 2.93503 8.78906 0.00061 0.00061 7.8e-5 +In -0.0 11.70747 8.78064 0.0 -0.000945 0.0 +In -0.0 8.78064 11.70886 0.0 0.0 -0.001484 +In 11.70747 -0.0 8.78064 -0.000945 0.0 0.0 +In 8.78064 -0.0 11.70886 0.0 0.0 -0.001484 +In 11.72385 8.78064 -0.0 -0.001032 0.0 0.0 +In 8.78064 11.72385 -0.0 0.0 -0.001032 0.0 +In -0.0 8.78064 5.85242 0.0 0.0 0.001484 +In -0.0 5.8538 8.78064 0.0 0.000945 0.0 +In 8.78064 -0.0 5.85242 0.0 0.0 0.001484 +In 5.8538 -0.0 8.78064 0.000945 0.0 0.0 +In 8.78064 5.83742 -0.0 0.0 0.001032 0.0 +In 5.83742 8.78064 -0.0 0.001032 0.0 0.0 +In 14.64387 14.64387 14.62702 4.5e-5 4.5e-5 -0.000651 +In 14.6427 14.6427 2.93284 -0.001373 -0.001373 -0.000591 +In 14.6427 2.91857 14.62843 -0.001373 0.001373 0.000591 +In 2.91857 14.6427 14.62843 0.001373 -0.001373 0.000591 +In 14.64387 2.9174 2.93425 4.5e-5 -4.5e-5 0.000651 +In 2.9174 14.64387 2.93425 -4.5e-5 4.5e-5 0.000651 +In 2.9174 2.9174 14.62702 -4.5e-5 -4.5e-5 -0.000651 +In 2.91857 2.91857 2.93284 0.001373 0.001373 -0.000591 +In 0.00347 14.64084 11.69958 0.000123 -0.001996 -0.000662 +In 0.00437 11.72135 14.61843 0.000219 -0.001323 0.000756 +In 14.64084 0.00347 11.69958 -0.001996 0.000123 -0.000662 +In 14.65607 11.72677 17.55648 0.00041 0.000432 -0.000794 +In 11.72135 0.00437 14.61843 -0.001323 0.000219 0.000756 +In 11.72677 14.65607 17.55648 0.000432 0.00041 -0.000794 +In 17.55781 14.64084 5.86169 -0.000123 -0.001996 0.000662 +In 14.64084 17.55781 5.86169 -0.001996 -0.000123 0.000662 +In 17.5569 5.83993 14.61843 -0.000219 0.001323 0.000756 +In 14.65607 5.8345 0.00479 0.00041 -0.000432 0.000794 +In 17.5569 11.72135 2.94284 -0.000219 -0.001323 -0.000756 +In 5.83993 17.5569 14.61843 0.001323 -0.000219 0.000756 +In 5.8345 14.65607 0.00479 -0.000432 0.00041 0.000794 +In 11.72135 17.5569 2.94284 -0.001323 -0.000219 -0.000756 +In 17.55781 2.92043 11.69958 -0.000123 0.001996 -0.000662 +In 11.72677 2.9052 0.00479 0.000432 -0.00041 0.000794 +In 0.00437 5.83993 2.94284 0.000219 0.001323 -0.000756 +In 2.92043 17.55781 11.69958 0.001996 -0.000123 -0.000662 +In 0.00347 2.92043 5.86169 0.000123 0.001996 0.000662 +In 2.9052 11.72677 0.00479 -0.00041 0.000432 0.000794 +In 5.83993 0.00437 2.94284 0.001323 0.000219 -0.000756 +In 2.92043 0.00347 5.86169 0.001996 0.000123 0.000662 +In 5.8345 2.9052 17.55648 -0.000432 -0.00041 -0.000794 +In 2.9052 5.8345 17.55648 -0.00041 -0.000432 -0.000794 +In -0.0 -0.0 8.78064 0.0 0.0 0.0 +In -0.0 8.78064 -0.0 0.0 0.0 0.0 +In 8.78064 -0.0 -0.0 0.0 0.0 0.0 +In -0.0 -0.0 14.6319 0.0 0.0 0.000106 +In -0.0 14.64095 -0.0 0.0 -0.000253 0.0 +In 14.64095 -0.0 -0.0 -0.000253 0.0 0.0 +In -0.0 -0.0 2.92937 0.0 0.0 -0.000106 +In -0.0 2.92032 -0.0 0.0 0.000253 0.0 +In 2.92032 -0.0 -0.0 0.000253 0.0 0.0 +P 10.4602 10.4602 10.70411 0.053798 0.053798 0.034591 +P 10.4602 7.10107 6.85717 0.053798 -0.053798 -0.034591 +P 7.10107 10.4602 6.85717 -0.053798 0.053798 -0.034591 +P 7.10107 7.10107 10.70411 -0.053798 -0.053798 0.034591 +P 13.15596 10.22904 7.31292 -0.004662 0.003182 -0.001228 +P 13.15596 7.33223 10.24835 -0.004662 -0.003182 0.001228 +P 10.22904 13.15596 7.31292 0.003182 -0.004662 -0.001228 +P 10.26437 7.29691 13.23608 -0.002682 0.002682 0.003191 +P 7.33223 13.15596 10.24835 -0.003182 -0.004662 0.001228 +P 7.29691 10.26437 13.23608 0.002682 -0.002682 0.003191 +P 10.26437 10.26437 4.3252 -0.002682 -0.002682 -0.003191 +P 10.22904 4.40531 10.24835 0.003182 0.004662 0.001228 +P 4.40531 10.22904 10.24835 0.004662 0.003182 0.001228 +P 7.29691 7.29691 4.3252 0.002682 0.002682 -0.003191 +P 7.33223 4.40531 7.31292 -0.003182 0.004662 -0.001228 +P 4.40531 7.33223 7.31292 0.004662 -0.003182 -0.001228 +P 13.14916 13.14916 10.23393 -0.002292 -0.002292 0.008591 +P 13.27378 10.27455 13.28192 -0.003983 -0.005918 -0.001457 +P 10.27455 13.27378 13.28192 -0.005918 -0.003983 -0.001457 +P 13.27378 7.28673 4.27936 -0.003983 0.005918 0.001457 +P 13.14916 4.41211 7.32735 -0.002292 0.002292 -0.008591 +P 7.28673 13.27378 4.27936 0.005918 -0.003983 0.001457 +P 4.41211 13.14916 7.32735 0.002292 -0.002292 -0.008591 +P 7.28673 4.28749 13.28192 0.005918 0.003983 -0.001457 +P 4.28749 7.28673 13.28192 0.003983 0.005918 -0.001457 +P 10.27455 4.28749 4.27936 -0.005918 0.003983 0.001457 +P 4.28749 10.27455 4.27936 0.003983 -0.005918 0.001457 +P 4.41211 4.41211 10.23393 0.002292 0.002292 0.008591 +P 16.09695 10.24383 10.24341 -0.001929 -0.000569 -0.000641 +P 10.24383 16.09695 10.24341 -0.000569 -0.001929 -0.000641 +P 10.25001 10.25001 16.11194 -4.9e-5 -4.9e-5 -0.000512 +P 16.09695 7.31744 7.31786 -0.001929 0.000569 0.000641 +P 13.17397 13.17397 4.3881 -0.001492 -0.001492 0.000752 +P 13.17397 4.3873 13.17318 -0.001492 0.001492 -0.000752 +P 7.31744 16.09695 7.31786 0.000569 -0.001929 0.000641 +P 7.31126 7.31126 16.11194 4.9e-5 4.9e-5 -0.000512 +P 4.3873 13.17397 13.17318 0.001492 -0.001492 -0.000752 +P 10.25001 7.31126 1.44933 -4.9e-5 4.9e-5 0.000512 +P 7.31126 10.25001 1.44933 4.9e-5 -4.9e-5 0.000512 +P 10.24383 1.46432 7.31786 -0.000569 0.001929 0.000641 +P 7.31744 1.46432 10.24341 0.000569 0.001929 -0.000641 +P 1.46432 10.24383 7.31786 0.001929 -0.000569 0.000641 +P 1.46432 7.31744 10.24341 0.001929 0.000569 -0.000641 +P 4.3873 4.3873 4.3881 0.001492 0.001492 0.000752 +P 16.09602 13.17243 7.32313 -0.002721 -0.001745 -0.000486 +P 13.17243 16.09602 7.32313 -0.001745 -0.002721 -0.000486 +P 16.09678 7.31092 13.1627 0.000273 0.000133 -0.000502 +P 13.19697 7.30935 16.11954 -0.001574 -0.000176 -0.001164 +P 7.31092 16.09678 13.1627 0.000133 0.000273 -0.000502 +P 7.30935 13.19697 16.11954 -0.000176 -0.001574 -0.001164 +P 16.09678 10.25036 4.39857 0.000273 -0.000133 0.000502 +P 16.09602 4.38885 10.23814 -0.002721 0.001745 0.000486 +P 10.25036 16.09678 4.39857 -0.000133 0.000273 0.000502 +P 10.25193 4.3643 16.11954 0.000176 0.001574 -0.001164 +P 4.38885 16.09602 10.23814 0.001745 -0.002721 0.000486 +P 4.3643 10.25193 16.11954 0.001574 0.000176 -0.001164 +P 13.19697 10.25193 1.44174 -0.001574 0.000176 0.001164 +P 10.25193 13.19697 1.44174 0.000176 -0.001574 0.001164 +P 13.17243 1.46525 10.23814 -0.001745 0.002721 0.000486 +P 10.25036 1.4645 13.1627 -0.000133 -0.000273 -0.000502 +P 1.46525 13.17243 10.23814 0.002721 -0.001745 0.000486 +P 1.4645 10.25036 13.1627 -0.000273 -0.000133 -0.000502 +P 7.30935 4.3643 1.44174 -0.000176 0.001574 0.001164 +P 7.31092 1.4645 4.39857 0.000133 -0.000273 0.000502 +P 4.3643 7.30935 1.44174 0.001574 -0.000176 0.001164 +P 4.38885 1.46525 7.32313 0.001745 0.002721 -0.000486 +P 1.4645 7.31092 4.39857 -0.000273 0.000133 0.000502 +P 1.46525 4.38885 7.32313 0.002721 0.001745 -0.000486 +P 16.10049 13.1823 13.15958 0.000564 -0.000974 0.000373 +P 13.1823 16.10049 13.15958 -0.000974 0.000564 0.000373 +P 13.19123 13.19123 16.10567 0.001771 0.001771 0.002619 +P 16.10049 4.37897 4.4017 0.000564 0.000974 -0.000373 +P 4.37897 16.10049 4.4017 0.000974 0.000564 -0.000373 +P 4.37004 4.37004 16.10567 -0.001771 -0.001771 0.002619 +P 13.19123 4.37004 1.4556 0.001771 -0.001771 -0.002619 +P 13.1823 1.46079 4.4017 -0.000974 -0.000564 -0.000373 +P 4.37004 13.19123 1.4556 -0.001771 0.001771 -0.002619 +P 1.46079 13.1823 4.4017 -0.000564 -0.000974 -0.000373 +P 4.37897 1.46079 13.15958 0.000974 -0.000564 0.000373 +P 1.46079 4.37897 13.15958 -0.000564 0.000974 0.000373 +P 16.0959 16.0959 10.23824 -0.000655 -0.000655 -0.000568 +P 16.13498 10.26499 16.11516 -0.000191 0.00031 0.000434 +P 10.26499 16.13498 16.11516 0.00031 -0.000191 0.000434 +P 16.13498 7.29628 1.44612 -0.000191 -0.00031 -0.000434 +P 16.0959 1.46537 7.32304 -0.000655 0.000655 0.000568 +P 7.29628 16.13498 1.44612 -0.00031 -0.000191 -0.000434 +P 1.46537 16.0959 7.32304 0.000655 -0.000655 0.000568 +P 7.29628 1.42629 16.11516 -0.00031 0.000191 0.000434 +P 1.42629 7.29628 16.11516 0.000191 -0.00031 0.000434 +P 10.26499 1.42629 1.44612 0.00031 0.000191 -0.000434 +P 1.42629 10.26499 1.44612 0.000191 0.00031 -0.000434 +P 1.46537 1.46537 10.23824 0.000655 0.000655 -0.000568 +P 16.10168 16.10168 4.39713 -0.000663 -0.000663 0.001447 +P 16.10503 4.37856 16.08887 -0.000827 0.000481 -0.000279 +P 16.10503 13.18271 1.47241 -0.000827 -0.000481 0.000279 +P 4.37856 16.10503 16.08887 0.000481 -0.000827 -0.000279 +P 13.18271 16.10503 1.47241 -0.000481 -0.000827 0.000279 +P 16.10168 1.4596 13.16415 -0.000663 0.000663 -0.001447 +P 13.18271 1.45625 16.08887 -0.000481 0.000827 -0.000279 +P 1.4596 16.10168 13.16415 0.000663 -0.000663 -0.001447 +P 1.45625 13.18271 16.08887 0.000827 -0.000481 -0.000279 +P 4.37856 1.45625 1.47241 0.000481 0.000827 0.000279 +P 1.45625 4.37856 1.47241 0.000827 0.000481 0.000279 +P 1.4596 1.4596 4.39713 0.000663 0.000663 0.001447 +P 16.10107 16.10107 16.0964 -0.000172 -0.000172 -0.000906 +P 16.10107 1.4602 1.46487 -0.000172 0.000172 0.000906 +P 1.4602 16.10107 1.46487 0.000172 -0.000172 0.000906 +P 1.4602 1.4602 16.0964 0.000172 0.000172 -0.000906 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41729706 stress="-4.62773 0.0 -0.0 0.0 -4.62773 0.0 -0.0 0.0 -1.95636" pbc="T T T" +In 8.78064 8.78064 10.06709 -0.0 0.0 0.007666 +In 8.78064 8.78064 7.49419 -0.0 0.0 -0.007666 +In 11.66512 11.66512 8.78601 -0.001561 -0.001561 0.006983 +In 11.86553 8.74111 11.90451 -0.001073 -0.000768 0.004951 +In 8.74111 11.86553 11.90451 -0.000768 -0.001073 0.004951 +In 11.86553 8.82016 5.65676 -0.001073 0.000768 -0.004951 +In 11.66512 5.89616 8.77526 -0.001561 0.001561 -0.006983 +In 8.82016 11.86553 5.65676 0.000768 -0.001073 -0.004951 +In 8.82016 5.69574 11.90451 0.000768 0.001073 0.004951 +In 5.89616 11.66512 8.77526 0.001561 -0.001561 -0.006983 +In 5.69574 8.82016 11.90451 0.001073 0.000768 0.004951 +In 8.74111 5.69574 5.65676 -0.000768 0.001073 -0.004951 +In 5.69574 8.74111 5.65676 0.001073 -0.000768 -0.004951 +In 5.89616 5.89616 8.78601 0.001561 0.001561 0.006983 +In 14.63862 8.78064 8.78064 -0.004631 0.0 -0.0 +In 8.78064 14.63862 8.78064 -0.0 -0.004631 -0.0 +In 8.78064 8.78064 14.66838 -0.0 0.0 -0.000345 +In 8.78064 8.78064 2.8929 -0.0 0.0 0.000345 +In 8.78064 2.92265 8.78064 -0.0 0.004631 -0.0 +In 2.92265 8.78064 8.78064 0.004631 0.0 -0.0 +In 14.64045 11.71417 11.70402 -0.002333 0.000114 0.000827 +In 11.71417 14.64045 11.70402 0.000114 -0.002333 0.000827 +In 11.72002 11.72002 14.66855 0.002024 0.002024 -0.000373 +In 14.63004 11.7165 5.86194 -0.001918 -0.006575 -0.000176 +In 11.7165 14.63004 5.86194 -0.006575 -0.001918 -0.000176 +In 14.63004 5.84477 11.69933 -0.001918 0.006575 0.000176 +In 11.73545 5.82582 14.68319 0.001338 -0.001338 0.001376 +In 5.84477 14.63004 11.69933 0.006575 -0.001918 0.000176 +In 5.82582 11.73545 14.68319 -0.001338 0.001338 0.001376 +In 14.64045 5.8471 5.85725 -0.002333 -0.000114 -0.000827 +In 11.73545 11.73545 2.87808 0.001338 0.001338 -0.001376 +In 11.7165 2.93124 11.69933 -0.006575 0.001918 0.000176 +In 5.8471 14.64045 5.85725 -0.000114 -0.002333 -0.000827 +In 5.84125 5.84125 14.66855 -0.002024 -0.002024 -0.000373 +In 2.93124 11.7165 11.69933 0.001918 -0.006575 0.000176 +In 11.72002 5.84125 2.89273 0.002024 -0.002024 0.000373 +In 11.71417 2.92083 5.85725 0.000114 0.002333 -0.000827 +In 5.84125 11.72002 2.89273 -0.002024 0.002024 0.000373 +In 2.92083 11.71417 5.85725 0.002333 0.000114 -0.000827 +In 5.8471 2.92083 11.70402 -0.000114 0.002333 0.000827 +In 2.92083 5.8471 11.70402 0.002333 -0.000114 0.000827 +In 5.82582 5.82582 2.87808 -0.001338 -0.001338 -0.001376 +In 5.84477 2.93124 5.86194 0.006575 0.001918 -0.000176 +In 2.93124 5.84477 5.86194 0.001918 0.006575 -0.000176 +In 14.62628 14.62628 8.78901 -0.001178 -0.001178 0.001186 +In 14.70291 8.76597 14.69642 0.002984 -0.003951 0.001282 +In 8.76597 14.70291 14.69642 -0.003951 0.002984 0.001282 +In 14.70291 8.79531 2.86486 0.002984 0.003951 -0.001282 +In 14.62628 2.935 8.77227 -0.001178 0.001178 -0.001186 +In 8.79531 14.70291 2.86486 0.003951 0.002984 -0.001282 +In 8.79531 2.85836 14.69642 0.003951 -0.002984 0.001282 +In 2.935 14.62628 8.77227 0.001178 -0.001178 -0.001186 +In 2.85836 8.79531 14.69642 -0.002984 0.003951 0.001282 +In 8.76597 2.85836 2.86486 -0.003951 -0.002984 -0.001282 +In 2.85836 8.76597 2.86486 -0.002984 -0.003951 -0.001282 +In 2.935 2.935 8.78901 0.001178 0.001178 0.001186 +In -0.0 11.70752 8.78064 -0.0 -0.001641 -0.0 +In -0.0 8.78064 11.70892 -0.0 0.0 -0.002586 +In 11.70752 -0.0 8.78064 -0.001641 0.0 -0.0 +In 8.78064 -0.0 11.70892 -0.0 0.0 -0.002586 +In 11.72392 8.78064 -0.0 -0.00227 0.0 -0.0 +In 8.78064 11.72392 -0.0 -0.0 -0.00227 -0.0 +In -0.0 8.78064 5.85235 -0.0 0.0 0.002586 +In -0.0 5.85376 8.78064 -0.0 0.001641 -0.0 +In 8.78064 -0.0 5.85235 -0.0 0.0 0.002586 +In 5.85376 -0.0 8.78064 0.001641 0.0 -0.0 +In 8.78064 5.83735 -0.0 -0.0 0.00227 -0.0 +In 5.83735 8.78064 -0.0 0.00227 0.0 -0.0 +In 14.64389 14.64389 14.62703 -0.000257 -0.000257 -0.000823 +In 14.64274 14.64274 2.93283 -0.001975 -0.001975 -0.00034 +In 14.64274 2.91853 14.62844 -0.001975 0.001975 0.00034 +In 2.91853 14.64274 14.62844 0.001975 -0.001975 0.00034 +In 14.64389 2.91739 2.93424 -0.000257 0.000257 0.000823 +In 2.91739 14.64389 2.93424 0.000257 -0.000257 0.000823 +In 2.91739 2.91739 14.62703 0.000257 0.000257 -0.000823 +In 2.91853 2.91853 2.93283 0.001975 0.001975 -0.00034 +In 0.00346 14.64089 11.69962 0.000206 -0.002579 -0.001183 +In 0.00438 11.72138 14.61844 -3.6e-5 -0.001844 0.000514 +In 14.64089 0.00346 11.69962 -0.002579 0.000206 -0.001183 +In 14.65608 11.7268 17.5565 0.000205 -0.000129 -0.001008 +In 11.72138 0.00438 14.61844 -0.001844 -3.6e-5 0.000514 +In 11.7268 14.65608 17.5565 -0.000129 0.000205 -0.001008 +In 17.55781 14.64089 5.86166 -0.000206 -0.002579 0.001183 +In 14.64089 17.55781 5.86166 -0.002579 -0.000206 0.001183 +In 17.55689 5.83989 14.61844 3.6e-5 0.001844 0.000514 +In 14.65608 5.83448 0.00478 0.000205 0.000129 0.001008 +In 17.55689 11.72138 2.94284 3.6e-5 -0.001844 -0.000514 +In 5.83989 17.55689 14.61844 0.001844 3.6e-5 0.000514 +In 5.83448 14.65608 0.00478 0.000129 0.000205 0.001008 +In 11.72138 17.55689 2.94284 -0.001844 3.6e-5 -0.000514 +In 17.55781 2.92039 11.69962 -0.000206 0.002579 -0.001183 +In 11.7268 2.90519 0.00478 -0.000129 -0.000205 0.001008 +In 0.00438 5.83989 2.94284 -3.6e-5 0.001844 -0.000514 +In 2.92039 17.55781 11.69962 0.002579 -0.000206 -0.001183 +In 0.00346 2.92039 5.86166 0.000206 0.002579 0.001183 +In 2.90519 11.7268 0.00478 -0.000205 -0.000129 0.001008 +In 5.83989 0.00438 2.94284 0.001844 -3.6e-5 -0.000514 +In 2.92039 0.00346 5.86166 0.002579 0.000206 0.001183 +In 5.83448 2.90519 17.5565 0.000129 -0.000205 -0.001008 +In 2.90519 5.83448 17.5565 -0.000205 0.000129 -0.001008 +In -0.0 -0.0 8.78064 -0.0 0.0 -0.0 +In -0.0 8.78064 -0.0 -0.0 0.0 -0.0 +In 8.78064 -0.0 -0.0 -0.0 0.0 -0.0 +In -0.0 -0.0 14.6319 -0.0 0.0 0.000183 +In -0.0 14.64097 -0.0 -0.0 -0.000569 -0.0 +In 14.64097 -0.0 -0.0 -0.000569 0.0 -0.0 +In -0.0 -0.0 2.92938 -0.0 0.0 -0.000183 +In -0.0 2.92031 -0.0 -0.0 0.000569 -0.0 +In 2.92031 -0.0 -0.0 0.000569 0.0 -0.0 +P 10.46045 10.46045 10.70435 0.039161 0.039161 0.023905 +P 10.46045 7.10082 6.85692 0.039161 -0.039161 -0.023905 +P 7.10082 10.46045 6.85692 -0.039161 0.039161 -0.023905 +P 7.10082 7.10082 10.70435 -0.039161 -0.039161 0.023905 +P 13.15594 10.22899 7.313 -0.003401 0.003895 -0.002619 +P 13.15594 7.33229 10.24828 -0.003401 -0.003895 0.002619 +P 10.22899 13.15594 7.313 0.003895 -0.003401 -0.002619 +P 10.26429 7.29699 13.23599 -0.000454 0.000454 0.004561 +P 7.33229 13.15594 10.24828 -0.003895 -0.003401 0.002619 +P 7.29699 10.26429 13.23599 0.000454 -0.000454 0.004561 +P 10.26429 10.26429 4.32529 -0.000454 -0.000454 -0.004561 +P 10.22899 4.40533 10.24828 0.003895 0.003401 0.002619 +P 4.40533 10.22899 10.24828 0.003401 0.003895 0.002619 +P 7.29699 7.29699 4.32529 0.000454 0.000454 -0.004561 +P 7.33229 4.40533 7.313 -0.003895 0.003401 -0.002619 +P 4.40533 7.33229 7.313 0.003401 -0.003895 -0.002619 +P 13.14912 13.14912 10.23386 -0.001023 -0.001023 0.008512 +P 13.27379 10.27447 13.2819 -0.003447 -0.003245 -0.000751 +P 10.27447 13.27379 13.2819 -0.003245 -0.003447 -0.000751 +P 13.27379 7.2868 4.27938 -0.003447 0.003245 0.000751 +P 13.14912 4.41216 7.32742 -0.001023 0.001023 -0.008512 +P 7.2868 13.27379 4.27938 0.003245 -0.003447 0.000751 +P 4.41216 13.14912 7.32742 0.001023 -0.001023 -0.008512 +P 7.2868 4.28748 13.2819 0.003245 0.003447 -0.000751 +P 4.28748 7.2868 13.2819 0.003447 0.003245 -0.000751 +P 10.27447 4.28748 4.27938 -0.003245 0.003447 0.000751 +P 4.28748 10.27447 4.27938 0.003447 -0.003245 0.000751 +P 4.41216 4.41216 10.23386 0.001023 0.001023 0.008512 +P 16.09693 10.24385 10.24341 -0.001221 -0.000756 -0.000408 +P 10.24385 16.09693 10.24341 -0.000756 -0.001221 -0.000408 +P 10.25 10.25 16.1119 0.00037 0.00037 0.00052 +P 16.09693 7.31743 7.31787 -0.001221 0.000756 0.000408 +P 13.17395 13.17395 4.38814 -0.000694 -0.000694 -0.000181 +P 13.17395 4.38733 13.17314 -0.000694 0.000694 0.000181 +P 7.31743 16.09693 7.31787 0.000756 -0.001221 0.000408 +P 7.31128 7.31128 16.1119 -0.00037 -0.00037 0.00052 +P 4.38733 13.17395 13.17314 0.000694 -0.000694 0.000181 +P 10.25 7.31128 1.44938 0.00037 -0.00037 -0.00052 +P 7.31128 10.25 1.44938 -0.00037 0.00037 -0.00052 +P 10.24385 1.46434 7.31787 -0.000756 0.001221 0.000408 +P 7.31743 1.46434 10.24341 0.000756 0.001221 -0.000408 +P 1.46434 10.24385 7.31787 0.001221 -0.000756 0.000408 +P 1.46434 7.31743 10.24341 0.001221 0.000756 -0.000408 +P 4.38733 4.38733 4.38814 0.000694 0.000694 -0.000181 +P 16.09602 13.1724 7.32316 -0.002222 -0.000854 -0.000894 +P 13.1724 16.09602 7.32316 -0.000854 -0.002222 -0.000894 +P 16.09681 7.31092 13.16267 -0.000364 -2.3e-5 0.000251 +P 13.19693 7.30935 16.11956 -0.000463 -0.000302 -0.001542 +P 7.31092 16.09681 13.16267 -2.3e-5 -0.000364 0.000251 +P 7.30935 13.19693 16.11956 -0.000302 -0.000463 -0.001542 +P 16.09681 10.25035 4.3986 -0.000364 2.3e-5 -0.000251 +P 16.09602 4.38888 10.23812 -0.002222 0.000854 0.000894 +P 10.25035 16.09681 4.3986 2.3e-5 -0.000364 -0.000251 +P 10.25192 4.36434 16.11956 0.000302 0.000463 -0.001542 +P 4.38888 16.09602 10.23812 0.000854 -0.002222 0.000894 +P 4.36434 10.25192 16.11956 0.000463 0.000302 -0.001542 +P 13.19693 10.25192 1.44171 -0.000463 0.000302 0.001542 +P 10.25192 13.19693 1.44171 0.000302 -0.000463 0.001542 +P 13.1724 1.46525 10.23812 -0.000854 0.002222 0.000894 +P 10.25035 1.46447 13.16267 2.3e-5 0.000364 0.000251 +P 1.46525 13.1724 10.23812 0.002222 -0.000854 0.000894 +P 1.46447 10.25035 13.16267 0.000364 2.3e-5 0.000251 +P 7.30935 4.36434 1.44171 -0.000302 0.000463 0.001542 +P 7.31092 1.46447 4.3986 -2.3e-5 0.000364 -0.000251 +P 4.36434 7.30935 1.44171 0.000463 -0.000302 0.001542 +P 4.38888 1.46525 7.32316 0.000854 0.002222 -0.000894 +P 1.46447 7.31092 4.3986 0.000364 -2.3e-5 -0.000251 +P 1.46525 4.38888 7.32316 0.002222 0.000854 -0.000894 +P 16.10046 13.1823 13.15955 0.000966 -0.000662 0.000957 +P 13.1823 16.10046 13.15955 -0.000662 0.000966 0.000957 +P 13.19119 13.19119 16.10564 0.002294 0.002294 0.002852 +P 16.10046 4.37898 4.40173 0.000966 0.000662 -0.000957 +P 4.37898 16.10046 4.40173 0.000662 0.000966 -0.000957 +P 4.37008 4.37008 16.10564 -0.002294 -0.002294 0.002852 +P 13.19119 4.37008 1.45563 0.002294 -0.002294 -0.002852 +P 13.1823 1.46081 4.40173 -0.000662 -0.000966 -0.000957 +P 4.37008 13.19119 1.45563 -0.002294 0.002294 -0.002852 +P 1.46081 13.1823 4.40173 -0.000966 -0.000662 -0.000957 +P 4.37898 1.46081 13.15955 0.000662 -0.000966 0.000957 +P 1.46081 4.37898 13.15955 -0.000966 0.000662 0.000957 +P 16.09589 16.09589 10.23826 -0.000345 -0.000345 -0.000923 +P 16.13498 10.26494 16.11515 -9.1e-5 0.001277 0.000539 +P 10.26494 16.13498 16.11515 0.001277 -9.1e-5 0.000539 +P 16.13498 7.29633 1.44612 -9.1e-5 -0.001277 -0.000539 +P 16.09589 1.46538 7.32302 -0.000345 0.000345 0.000923 +P 7.29633 16.13498 1.44612 -0.001277 -9.1e-5 -0.000539 +P 1.46538 16.09589 7.32302 0.000345 -0.000345 0.000923 +P 7.29633 1.42629 16.11515 -0.001277 9.1e-5 0.000539 +P 1.42629 7.29633 16.11515 9.1e-5 -0.001277 0.000539 +P 10.26494 1.42629 1.44612 0.001277 9.1e-5 -0.000539 +P 1.42629 10.26494 1.44612 9.1e-5 0.001277 -0.000539 +P 1.46538 1.46538 10.23826 0.000345 0.000345 -0.000923 +P 16.10167 16.10167 4.39713 -0.000454 -0.000454 0.00117 +P 16.10503 4.37858 16.08886 -0.000822 2.8e-5 -0.000134 +P 16.10503 13.1827 1.47241 -0.000822 -2.8e-5 0.000134 +P 4.37858 16.10503 16.08886 2.8e-5 -0.000822 -0.000134 +P 13.1827 16.10503 1.47241 -2.8e-5 -0.000822 0.000134 +P 16.10167 1.4596 13.16415 -0.000454 0.000454 -0.00117 +P 13.1827 1.45624 16.08886 -2.8e-5 0.000822 -0.000134 +P 1.4596 16.10167 13.16415 0.000454 -0.000454 -0.00117 +P 1.45624 13.1827 16.08886 0.000822 -2.8e-5 -0.000134 +P 4.37858 1.45624 1.47241 2.8e-5 0.000822 0.000134 +P 1.45624 4.37858 1.47241 0.000822 2.8e-5 0.000134 +P 1.4596 1.4596 4.39713 0.000454 0.000454 0.00117 +P 16.10107 16.10107 16.09641 -3.3e-5 -3.3e-5 -0.001027 +P 16.10107 1.46021 1.46486 -3.3e-5 3.3e-5 0.001027 +P 1.46021 16.10107 1.46486 3.3e-5 -3.3e-5 0.001027 +P 1.46021 1.46021 16.09641 3.3e-5 3.3e-5 -0.001027 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41787923 stress="-4.64516 0.0 -0.0 0.0 -4.64516 0.0 -0.0 0.0 -1.96448" pbc="T T T" +In 8.78064 8.78064 10.06763 0.0 0.0 0.005834 +In 8.78064 8.78064 7.49365 0.0 0.0 -0.005834 +In 11.66505 11.66505 8.78634 0.001134 0.001134 0.002958 +In 11.86548 8.74107 11.90474 -0.00068 -0.002895 0.003323 +In 8.74107 11.86548 11.90474 -0.002895 -0.00068 0.003323 +In 11.86548 8.8202 5.65653 -0.00068 0.002895 -0.003323 +In 11.66505 5.89623 8.77493 0.001134 -0.001134 -0.002958 +In 8.8202 11.86548 5.65653 0.002895 -0.00068 -0.003323 +In 8.8202 5.69579 11.90474 0.002895 0.00068 0.003323 +In 5.89623 11.66505 8.77493 -0.001134 0.001134 -0.002958 +In 5.69579 8.8202 11.90474 0.00068 0.002895 0.003323 +In 8.74107 5.69579 5.65653 -0.002895 0.00068 -0.003323 +In 5.69579 8.74107 5.65653 0.00068 -0.002895 -0.003323 +In 5.89623 5.89623 8.78634 -0.001134 -0.001134 0.002958 +In 14.63841 8.78064 8.78064 -0.004908 0.0 0.0 +In 8.78064 14.63841 8.78064 0.0 -0.004908 0.0 +In 8.78064 8.78064 14.66836 0.0 0.0 0.001625 +In 8.78064 8.78064 2.89291 0.0 0.0 -0.001625 +In 8.78064 2.92287 8.78064 0.0 0.004908 0.0 +In 2.92287 8.78064 8.78064 0.004908 0.0 0.0 +In 14.64034 11.71418 11.70406 -0.001189 -0.001036 0.001955 +In 11.71418 14.64034 11.70406 -0.001036 -0.001189 0.001955 +In 11.72011 11.72011 14.66853 0.001845 0.001845 0.000296 +In 14.62995 11.71619 5.86194 -0.001281 -0.003711 -0.000641 +In 11.71619 14.62995 5.86194 -0.003711 -0.001281 -0.000641 +In 14.62995 5.84508 11.69934 -0.001281 0.003711 0.000641 +In 11.73551 5.82576 14.68326 0.001715 -0.001715 0.001288 +In 5.84508 14.62995 11.69934 0.003711 -0.001281 0.000641 +In 5.82576 11.73551 14.68326 -0.001715 0.001715 0.001288 +In 14.64034 5.8471 5.85722 -0.001189 0.001036 -0.001955 +In 11.73551 11.73551 2.87802 0.001715 0.001715 -0.001288 +In 11.71619 2.93133 11.69934 -0.003711 0.001281 0.000641 +In 5.8471 14.64034 5.85722 0.001036 -0.001189 -0.001955 +In 5.84116 5.84116 14.66853 -0.001845 -0.001845 0.000296 +In 2.93133 11.71619 11.69934 0.001281 -0.003711 0.000641 +In 11.72011 5.84116 2.89275 0.001845 -0.001845 -0.000296 +In 11.71418 2.92094 5.85722 -0.001036 0.001189 -0.001955 +In 5.84116 11.72011 2.89275 -0.001845 0.001845 -0.000296 +In 2.92094 11.71418 5.85722 0.001189 -0.001036 -0.001955 +In 5.8471 2.92094 11.70406 0.001036 0.001189 0.001955 +In 2.92094 5.8471 11.70406 0.001189 0.001036 0.001955 +In 5.82576 5.82576 2.87802 -0.001715 -0.001715 -0.001288 +In 5.84508 2.93133 5.86194 0.003711 0.001281 -0.000641 +In 2.93133 5.84508 5.86194 0.001281 0.003711 -0.000641 +In 14.62622 14.62622 8.78906 -0.001664 -0.001664 0.001825 +In 14.70305 8.76578 14.69648 0.001762 -0.001554 0.000742 +In 8.76578 14.70305 14.69648 -0.001554 0.001762 0.000742 +In 14.70305 8.7955 2.8648 0.001762 0.001554 -0.000742 +In 14.62622 2.93505 8.77221 -0.001664 0.001664 -0.001825 +In 8.7955 14.70305 2.8648 0.001554 0.001762 -0.000742 +In 8.7955 2.85822 14.69648 0.001554 -0.001762 0.000742 +In 2.93505 14.62622 8.77221 0.001664 -0.001664 -0.001825 +In 2.85822 8.7955 14.69648 -0.001762 0.001554 0.000742 +In 8.76578 2.85822 2.8648 -0.001554 -0.001762 -0.000742 +In 2.85822 8.76578 2.8648 -0.001762 -0.001554 -0.000742 +In 2.93505 2.93505 8.78906 0.001664 0.001664 0.001825 +In -0.0 11.70744 8.78064 0.0 -0.000667 0.0 +In -0.0 8.78064 11.7088 0.0 0.0 -0.001768 +In 11.70744 -0.0 8.78064 -0.000667 0.0 0.0 +In 8.78064 -0.0 11.7088 0.0 0.0 -0.001768 +In 11.72381 8.78064 -0.0 -0.001175 0.0 0.0 +In 8.78064 11.72381 -0.0 0.0 -0.001175 0.0 +In -0.0 8.78064 5.85247 0.0 0.0 0.001768 +In -0.0 5.85384 8.78064 0.0 0.000667 0.0 +In 8.78064 -0.0 5.85247 0.0 0.0 0.001768 +In 5.85384 -0.0 8.78064 0.000667 0.0 0.0 +In 8.78064 5.83746 -0.0 0.0 0.001175 0.0 +In 5.83746 8.78064 -0.0 0.001175 0.0 0.0 +In 14.64387 14.64387 14.627 0.000133 0.000133 -0.000838 +In 14.64265 14.64265 2.93282 -0.001216 -0.001216 0.000297 +In 14.64265 2.91863 14.62846 -0.001216 0.001216 -0.000297 +In 2.91863 14.64265 14.62846 0.001216 -0.001216 -0.000297 +In 14.64387 2.9174 2.93428 0.000133 -0.000133 0.000838 +In 2.9174 14.64387 2.93428 -0.000133 0.000133 0.000838 +In 2.9174 2.9174 14.627 -0.000133 -0.000133 -0.000838 +In 2.91863 2.91863 2.93282 0.001216 0.001216 0.000297 +In 0.00347 14.64077 11.69956 0.000254 -0.001668 -0.001096 +In 0.00438 11.72129 14.61846 0.000305 -0.000883 0.000495 +In 14.64077 0.00347 11.69956 -0.001668 0.000254 -0.001096 +In 14.65609 11.72679 17.55645 3.8e-5 -0.000202 1.1e-5 +In 11.72129 0.00438 14.61846 -0.000883 0.000305 0.000495 +In 11.72679 14.65609 17.55645 -0.000202 3.8e-5 1.1e-5 +In 17.5578 14.64077 5.86172 -0.000254 -0.001668 0.001096 +In 14.64077 17.5578 5.86172 -0.001668 -0.000254 0.001096 +In 17.55689 5.83998 14.61846 -0.000305 0.000883 0.000495 +In 14.65609 5.83449 0.00482 3.8e-5 0.000202 -1.1e-5 +In 17.55689 11.72129 2.94281 -0.000305 -0.000883 -0.000495 +In 5.83998 17.55689 14.61846 0.000883 -0.000305 0.000495 +In 5.83449 14.65609 0.00482 0.000202 3.8e-5 -1.1e-5 +In 11.72129 17.55689 2.94281 -0.000883 -0.000305 -0.000495 +In 17.5578 2.92051 11.69956 -0.000254 0.001668 -0.001096 +In 11.72679 2.90519 0.00482 -0.000202 -3.8e-5 -1.1e-5 +In 0.00438 5.83998 2.94281 0.000305 0.000883 -0.000495 +In 2.92051 17.5578 11.69956 0.001668 -0.000254 -0.001096 +In 0.00347 2.92051 5.86172 0.000254 0.001668 0.001096 +In 2.90519 11.72679 0.00482 -3.8e-5 -0.000202 -1.1e-5 +In 5.83998 0.00438 2.94281 0.000883 0.000305 -0.000495 +In 2.92051 0.00347 5.86172 0.001668 0.000254 0.001096 +In 5.83449 2.90519 17.55645 0.000202 -3.8e-5 1.1e-5 +In 2.90519 5.83449 17.55645 -3.8e-5 0.000202 1.1e-5 +In -0.0 -0.0 8.78064 0.0 0.0 0.0 +In -0.0 8.78064 -0.0 0.0 0.0 0.0 +In 8.78064 -0.0 -0.0 0.0 0.0 0.0 +In -0.0 -0.0 14.63191 0.0 0.0 -0.000625 +In -0.0 14.64094 -0.0 0.0 -0.000117 0.0 +In 14.64094 -0.0 -0.0 -0.000117 0.0 0.0 +In -0.0 -0.0 2.92937 0.0 0.0 0.000625 +In -0.0 2.92033 -0.0 0.0 0.000117 0.0 +In 2.92033 -0.0 -0.0 0.000117 0.0 0.0 +P 10.46227 10.46227 10.70546 0.023224 0.023224 0.019153 +P 10.46227 7.099 6.85581 0.023224 -0.023224 -0.019153 +P 7.099 10.46227 6.85581 -0.023224 0.023224 -0.019153 +P 7.099 7.099 10.70546 -0.023224 -0.023224 0.019153 +P 13.15578 10.22917 7.31287 -0.004316 0.001767 -0.000901 +P 13.15578 7.33211 10.2484 -0.004316 -0.001767 0.000901 +P 10.22917 13.15578 7.31287 0.001767 -0.004316 -0.000901 +P 10.26427 7.29701 13.2362 -0.000576 0.000576 0.00339 +P 7.33211 13.15578 10.2484 -0.001767 -0.004316 0.000901 +P 7.29701 10.26427 13.2362 0.000576 -0.000576 0.00339 +P 10.26427 10.26427 4.32508 -0.000576 -0.000576 -0.00339 +P 10.22917 4.40549 10.2484 0.001767 0.004316 0.000901 +P 4.40549 10.22917 10.2484 0.004316 0.001767 0.000901 +P 7.29701 7.29701 4.32508 0.000576 0.000576 -0.00339 +P 7.33211 4.40549 7.31287 -0.001767 0.004316 -0.000901 +P 4.40549 7.33211 7.31287 0.004316 -0.001767 -0.000901 +P 13.14907 13.14907 10.23426 0.000282 0.000282 0.004693 +P 13.27363 10.27432 13.28186 -0.00019 -0.003027 0.001889 +P 10.27432 13.27363 13.28186 -0.003027 -0.00019 0.001889 +P 13.27363 7.28695 4.27941 -0.00019 0.003027 -0.001889 +P 13.14907 4.4122 7.32702 0.000282 -0.000282 -0.004693 +P 7.28695 13.27363 4.27941 0.003027 -0.00019 -0.001889 +P 4.4122 13.14907 7.32702 -0.000282 0.000282 -0.004693 +P 7.28695 4.28765 13.28186 0.003027 0.00019 0.001889 +P 4.28765 7.28695 13.28186 0.00019 0.003027 0.001889 +P 10.27432 4.28765 4.27941 -0.003027 0.00019 -0.001889 +P 4.28765 10.27432 4.27941 0.00019 -0.003027 -0.001889 +P 4.4122 4.4122 10.23426 -0.000282 -0.000282 0.004693 +P 16.09688 10.24381 10.24339 -0.001858 -0.000443 -0.000364 +P 10.24381 16.09688 10.24339 -0.000443 -0.001858 -0.000364 +P 10.25001 10.25001 16.11192 0.000586 0.000586 -0.000281 +P 16.09688 7.31746 7.31789 -0.001858 0.000443 0.000364 +P 13.17392 13.17392 4.38813 -0.000886 -0.000886 0.000851 +P 13.17392 4.38736 13.17315 -0.000886 0.000886 -0.000851 +P 7.31746 16.09688 7.31789 0.000443 -0.001858 0.000364 +P 7.31126 7.31126 16.11192 -0.000586 -0.000586 -0.000281 +P 4.38736 13.17392 13.17315 0.000886 -0.000886 -0.000851 +P 10.25001 7.31126 1.44935 0.000586 -0.000586 0.000281 +P 7.31126 10.25001 1.44935 -0.000586 0.000586 0.000281 +P 10.24381 1.4644 7.31789 -0.000443 0.001858 0.000364 +P 7.31746 1.4644 10.24339 0.000443 0.001858 -0.000364 +P 1.4644 10.24381 7.31789 0.001858 -0.000443 0.000364 +P 1.4644 7.31746 10.24339 0.001858 0.000443 -0.000364 +P 4.38736 4.38736 4.38813 0.000886 0.000886 0.000851 +P 16.09592 13.17236 7.32311 -0.002242 -0.001976 -0.000572 +P 13.17236 16.09592 7.32311 -0.001976 -0.002242 -0.000572 +P 16.09679 7.31092 13.16268 0.000809 0.000401 -0.000233 +P 13.19691 7.30934 16.11949 -0.000411 -0.000123 -7.7e-5 +P 7.31092 16.09679 13.16268 0.000401 0.000809 -0.000233 +P 7.30934 13.19691 16.11949 -0.000123 -0.000411 -7.7e-5 +P 16.09679 10.25035 4.39859 0.000809 -0.000401 0.000233 +P 16.09592 4.38891 10.23816 -0.002242 0.001976 0.000572 +P 10.25035 16.09679 4.39859 -0.000401 0.000809 0.000233 +P 10.25193 4.36436 16.11949 0.000123 0.000411 -7.7e-5 +P 4.38891 16.09592 10.23816 0.001976 -0.002242 0.000572 +P 4.36436 10.25193 16.11949 0.000411 0.000123 -7.7e-5 +P 13.19691 10.25193 1.44179 -0.000411 0.000123 7.7e-5 +P 10.25193 13.19691 1.44179 0.000123 -0.000411 7.7e-5 +P 13.17236 1.46536 10.23816 -0.001976 0.002242 0.000572 +P 10.25035 1.46449 13.16268 -0.000401 -0.000809 -0.000233 +P 1.46536 13.17236 10.23816 0.002242 -0.001976 0.000572 +P 1.46449 10.25035 13.16268 -0.000809 -0.000401 -0.000233 +P 7.30934 4.36436 1.44179 -0.000123 0.000411 7.7e-5 +P 7.31092 1.46449 4.39859 0.000401 -0.000809 0.000233 +P 4.36436 7.30934 1.44179 0.000411 -0.000123 7.7e-5 +P 4.38891 1.46536 7.32311 0.001976 0.002242 -0.000572 +P 1.46449 7.31092 4.39859 -0.000809 0.000401 0.000233 +P 1.46536 4.38891 7.32311 0.002242 0.001976 -0.000572 +P 16.10051 13.18226 13.15959 0.000398 -0.001148 0.000697 +P 13.18226 16.10051 13.15959 -0.001148 0.000398 0.000697 +P 13.1913 13.1913 16.10577 0.001448 0.001448 0.001391 +P 16.10051 4.37901 4.40168 0.000398 0.001148 -0.000697 +P 4.37901 16.10051 4.40168 0.001148 0.000398 -0.000697 +P 4.36997 4.36997 16.10577 -0.001448 -0.001448 0.001391 +P 13.1913 4.36997 1.4555 0.001448 -0.001448 -0.001391 +P 13.18226 1.46077 4.40168 -0.001148 -0.000398 -0.000697 +P 4.36997 13.1913 1.4555 -0.001448 0.001448 -0.001391 +P 1.46077 13.18226 4.40168 -0.000398 -0.001148 -0.000697 +P 4.37901 1.46077 13.15959 0.001148 -0.000398 0.000697 +P 1.46077 4.37901 13.15959 -0.000398 0.001148 0.000697 +P 16.09588 16.09588 10.23822 -0.000339 -0.000339 -0.00041 +P 16.13498 10.265 16.11518 -7.6e-5 8.8e-5 0.000387 +P 10.265 16.13498 16.11518 8.8e-5 -7.6e-5 0.000387 +P 16.13498 7.29627 1.4461 -7.6e-5 -8.8e-5 -0.000387 +P 16.09588 1.4654 7.32306 -0.000339 0.000339 0.00041 +P 7.29627 16.13498 1.4461 -8.8e-5 -7.6e-5 -0.000387 +P 1.4654 16.09588 7.32306 0.000339 -0.000339 0.00041 +P 7.29627 1.4263 16.11518 -8.8e-5 7.6e-5 0.000387 +P 1.4263 7.29627 16.11518 7.6e-5 -8.8e-5 0.000387 +P 10.265 1.4263 1.4461 8.8e-5 7.6e-5 -0.000387 +P 1.4263 10.265 1.4461 7.6e-5 8.8e-5 -0.000387 +P 1.4654 1.4654 10.23822 0.000339 0.000339 -0.00041 +P 16.10165 16.10165 4.39718 -0.000681 -0.000681 0.000818 +P 16.10499 4.37858 16.08885 -0.000424 0.000469 -6.8e-5 +P 16.10499 13.18269 1.47242 -0.000424 -0.000469 6.8e-5 +P 4.37858 16.10499 16.08885 0.000469 -0.000424 -6.8e-5 +P 13.18269 16.10499 1.47242 -0.000469 -0.000424 6.8e-5 +P 16.10165 1.45962 13.16409 -0.000681 0.000681 -0.000818 +P 13.18269 1.45628 16.08885 -0.000469 0.000424 -6.8e-5 +P 1.45962 16.10165 13.16409 0.000681 -0.000681 -0.000818 +P 1.45628 13.18269 16.08885 0.000424 -0.000469 -6.8e-5 +P 4.37858 1.45628 1.47242 0.000469 0.000424 6.8e-5 +P 1.45628 4.37858 1.47242 0.000424 0.000469 6.8e-5 +P 1.45962 1.45962 4.39718 0.000681 0.000681 0.000818 +P 16.10106 16.10106 16.09637 -0.000111 -0.000111 -0.000518 +P 16.10106 1.46021 1.46491 -0.000111 0.000111 0.000518 +P 1.46021 16.10106 1.46491 0.000111 -0.000111 0.000518 +P 1.46021 1.46021 16.09637 0.000111 0.000111 -0.000518 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41818985 stress="-4.67103 0.0 0.0 0.0 -4.67103 0.0 0.0 0.0 -1.97628" pbc="T T T" +In 8.78064 8.78064 10.06852 -0.0 -0.0 0.006594 +In 8.78064 8.78064 7.49276 -0.0 -0.0 -0.006594 +In 11.66492 11.66492 8.78689 0.005551 0.005551 -0.003417 +In 11.86539 8.74101 11.90512 -7.0e-6 -0.006307 0.000756 +In 8.74101 11.86539 11.90512 -0.006307 -7.0e-6 0.000756 +In 11.86539 8.82026 5.65615 -7.0e-6 0.006307 -0.000756 +In 11.66492 5.89635 8.77439 0.005551 -0.005551 0.003417 +In 8.82026 11.86539 5.65615 0.006307 -7.0e-6 -0.000756 +In 8.82026 5.69588 11.90512 0.006307 7.0e-6 0.000756 +In 5.89635 11.66492 8.77439 -0.005551 0.005551 0.003417 +In 5.69588 8.82026 11.90512 7.0e-6 0.006307 0.000756 +In 8.74101 5.69588 5.65615 -0.006307 7.0e-6 -0.000756 +In 5.69588 8.74101 5.65615 7.0e-6 -0.006307 -0.000756 +In 5.89635 5.89635 8.78689 -0.005551 -0.005551 -0.003417 +In 14.63805 8.78064 8.78064 -0.005341 -0.0 0.0 +In 8.78064 14.63805 8.78064 -0.0 -0.005341 0.0 +In 8.78064 8.78064 14.66833 -0.0 -0.0 0.00466 +In 8.78064 8.78064 2.89294 -0.0 -0.0 -0.00466 +In 8.78064 2.92323 8.78064 -0.0 0.005341 0.0 +In 2.92323 8.78064 8.78064 0.005341 -0.0 0.0 +In 14.64016 11.71419 11.70412 0.000573 -0.002881 0.003766 +In 11.71419 14.64016 11.70412 -0.002881 0.000573 0.003766 +In 11.72027 11.72027 14.6685 0.001587 0.001587 0.001247 +In 14.6298 11.71568 5.86192 -0.000508 0.000793 -0.001239 +In 11.71568 14.6298 5.86192 0.000793 -0.000508 -0.001239 +In 14.6298 5.84559 11.69935 -0.000508 -0.000793 0.001239 +In 11.73561 5.82566 14.68336 0.002215 -0.002215 0.001046 +In 5.84559 14.6298 11.69935 -0.000793 -0.000508 0.001239 +In 5.82566 11.73561 14.68336 -0.002215 0.002215 0.001046 +In 14.64016 5.84709 5.85715 0.000573 0.002881 -0.003766 +In 11.73561 11.73561 2.87791 0.002215 0.002215 -0.001046 +In 11.71568 2.93147 11.69935 0.000793 0.000508 0.001239 +In 5.84709 14.64016 5.85715 0.002881 0.000573 -0.003766 +In 5.841 5.841 14.6685 -0.001587 -0.001587 0.001247 +In 2.93147 11.71568 11.69935 0.000508 0.000793 0.001239 +In 11.72027 5.841 2.89278 0.001587 -0.001587 -0.001247 +In 11.71419 2.92112 5.85715 -0.002881 -0.000573 -0.003766 +In 5.841 11.72027 2.89278 -0.001587 0.001587 -0.001247 +In 2.92112 11.71419 5.85715 -0.000573 -0.002881 -0.003766 +In 5.84709 2.92112 11.70412 0.002881 -0.000573 0.003766 +In 2.92112 5.84709 11.70412 -0.000573 0.002881 0.003766 +In 5.82566 5.82566 2.87791 -0.002215 -0.002215 -0.001046 +In 5.84559 2.93147 5.86192 -0.000793 0.000508 -0.001239 +In 2.93147 5.84559 5.86192 0.000508 -0.000793 -0.001239 +In 14.62613 14.62613 8.78916 -0.002448 -0.002448 0.002923 +In 14.70328 8.76547 14.69658 -0.00037 0.002274 -0.000192 +In 8.76547 14.70328 14.69658 0.002274 -0.00037 -0.000192 +In 14.70328 8.7958 2.8647 -0.00037 -0.002274 0.000192 +In 14.62613 2.93514 8.77212 -0.002448 0.002448 -0.002923 +In 8.7958 14.70328 2.8647 -0.002274 -0.00037 0.000192 +In 8.7958 2.85799 14.69658 -0.002274 0.00037 -0.000192 +In 2.93514 14.62613 8.77212 0.002448 -0.002448 -0.002923 +In 2.85799 8.7958 14.69658 0.00037 -0.002274 -0.000192 +In 8.76547 2.85799 2.8647 0.002274 0.00037 0.000192 +In 2.85799 8.76547 2.8647 0.00037 0.002274 0.000192 +In 2.93514 2.93514 8.78916 0.002448 0.002448 0.002923 +In -0.0 11.70731 8.78064 -0.0 0.00086 0.0 +In -0.0 8.78064 11.7086 -0.0 -0.0 -0.000631 +In 11.70731 0.0 8.78064 0.00086 -0.0 0.0 +In 8.78064 0.0 11.7086 -0.0 -0.0 -0.000631 +In 11.72364 8.78064 -0.0 0.000559 -0.0 0.0 +In 8.78064 11.72364 -0.0 -0.0 0.000559 0.0 +In -0.0 8.78064 5.85268 -0.0 -0.0 0.000631 +In -0.0 5.85396 8.78064 -0.0 -0.00086 0.0 +In 8.78064 0.0 5.85268 -0.0 -0.0 0.000631 +In 5.85396 0.0 8.78064 -0.00086 -0.0 0.0 +In 8.78064 5.83764 -0.0 -0.0 -0.000559 0.0 +In 5.83764 8.78064 -0.0 -0.000559 -0.0 0.0 +In 14.64385 14.64385 14.62693 0.000736 0.000736 -0.000833 +In 14.64249 14.64249 2.93279 5.5e-5 5.5e-5 0.001217 +In 14.64249 2.91878 14.62848 5.5e-5 -5.5e-5 -0.001217 +In 2.91878 14.64249 14.62848 -5.5e-5 5.5e-5 -0.001217 +In 14.64385 2.91742 2.93434 0.000736 -0.000736 0.000833 +In 2.91742 14.64385 2.93434 -0.000736 0.000736 0.000833 +In 2.91742 2.91742 14.62693 -0.000736 -0.000736 -0.000833 +In 2.91878 2.91878 2.93279 -5.5e-5 -5.5e-5 0.001217 +In 0.00349 14.64057 11.69947 0.000384 -0.000283 -0.000953 +In 0.00438 11.72115 14.6185 0.000841 0.000613 0.000517 +In 14.64057 0.00349 11.69947 -0.000283 0.000384 -0.000953 +In 14.65611 11.72678 17.55637 -0.000244 -0.000297 0.001717 +In 11.72115 0.00438 14.6185 0.000613 0.000841 0.000517 +In 11.72678 14.65611 17.55637 -0.000297 -0.000244 0.001717 +In 17.55779 14.64057 5.86181 -0.000384 -0.000283 0.000953 +In 14.64057 17.55779 5.86181 -0.000283 -0.000384 0.000953 +In 17.55689 5.84012 14.6185 -0.000841 -0.000613 0.000517 +In 14.65611 5.8345 0.0049 -0.000244 0.000297 -0.001717 +In 17.55689 11.72115 2.94277 -0.000841 0.000613 -0.000517 +In 5.84012 17.55689 14.6185 -0.000613 -0.000841 0.000517 +In 5.8345 14.65611 0.0049 0.000297 -0.000244 -0.001717 +In 11.72115 17.55689 2.94277 0.000613 -0.000841 -0.000517 +In 17.55779 2.92071 11.69947 -0.000384 0.000283 -0.000953 +In 11.72678 2.90517 0.0049 -0.000297 0.000244 -0.001717 +In 0.00438 5.84012 2.94277 0.000841 -0.000613 -0.000517 +In 2.92071 17.55779 11.69947 0.000283 -0.000384 -0.000953 +In 0.00349 2.92071 5.86181 0.000384 0.000283 0.000953 +In 2.90517 11.72678 0.0049 0.000244 -0.000297 -0.001717 +In 5.84012 0.00438 2.94277 -0.000613 0.000841 -0.000517 +In 2.92071 0.00349 5.86181 0.000283 0.000384 0.000953 +In 5.8345 2.90517 17.55637 0.000297 0.000244 0.001717 +In 2.90517 5.8345 17.55637 0.000244 0.000297 0.001717 +In -0.0 0.0 8.78064 -0.0 -0.0 0.0 +In -0.0 8.78064 -0.0 -0.0 -0.0 0.0 +In 8.78064 0.0 -0.0 -0.0 -0.0 0.0 +In -0.0 0.0 14.63192 -0.0 -0.0 -0.001883 +In -0.0 14.6409 -0.0 -0.0 0.000362 0.0 +In 14.6409 0.0 -0.0 0.000362 -0.0 0.0 +In -0.0 0.0 2.92935 -0.0 -0.0 0.001883 +In -0.0 2.92038 -0.0 -0.0 -0.000362 0.0 +In 2.92038 0.0 -0.0 -0.000362 -0.0 0.0 +P 10.46529 10.46529 10.7073 -0.002735 -0.002735 0.011588 +P 10.46529 7.09598 6.85397 -0.002735 0.002735 -0.011588 +P 7.09598 10.46529 6.85397 0.002735 -0.002735 -0.011588 +P 7.09598 7.09598 10.7073 0.002735 0.002735 0.011588 +P 13.15552 10.22947 7.31267 -0.005852 -0.001687 0.001879 +P 13.15552 7.3318 10.24861 -0.005852 0.001687 -0.001879 +P 10.22947 13.15552 7.31267 -0.001687 -0.005852 0.001879 +P 10.26424 7.29704 13.23656 -0.000732 0.000732 0.001507 +P 7.3318 13.15552 10.24861 0.001687 -0.005852 -0.001879 +P 7.29704 10.26424 13.23656 0.000732 -0.000732 0.001507 +P 10.26424 10.26424 4.32472 -0.000732 -0.000732 -0.001507 +P 10.22947 4.40575 10.24861 -0.001687 0.005852 -0.001879 +P 4.40575 10.22947 10.24861 0.005852 -0.001687 -0.001879 +P 7.29704 7.29704 4.32472 0.000732 0.000732 -0.001507 +P 7.3318 4.40575 7.31267 0.001687 0.005852 0.001879 +P 4.40575 7.3318 7.31267 0.005852 0.001687 0.001879 +P 13.14899 13.14899 10.23492 0.002445 0.002445 -0.001539 +P 13.27336 10.27407 13.2818 0.00517 -0.002667 0.00627 +P 10.27407 13.27336 13.2818 -0.002667 0.00517 0.00627 +P 13.27336 7.2872 4.27947 0.00517 0.002667 -0.00627 +P 13.14899 4.41228 7.32636 0.002445 -0.002445 0.001539 +P 7.2872 13.27336 4.27947 0.002667 0.00517 -0.00627 +P 4.41228 13.14899 7.32636 -0.002445 0.002445 0.001539 +P 7.2872 4.28791 13.2818 0.002667 -0.00517 0.00627 +P 4.28791 7.2872 13.2818 -0.00517 0.002667 0.00627 +P 10.27407 4.28791 4.27947 -0.002667 -0.00517 -0.00627 +P 4.28791 10.27407 4.27947 -0.00517 -0.002667 -0.00627 +P 4.41228 4.41228 10.23492 -0.002445 -0.002445 -0.001539 +P 16.09678 10.24375 10.24335 -0.002929 5.5e-5 -0.000295 +P 10.24375 16.09678 10.24335 5.5e-5 -0.002929 -0.000295 +P 10.25004 10.25004 16.11196 0.000948 0.000948 -0.001603 +P 16.09678 7.31752 7.31792 -0.002929 -5.5e-5 0.000295 +P 13.17386 13.17386 4.38811 -0.001226 -0.001226 0.00255 +P 13.17386 4.38741 13.17316 -0.001226 0.001226 -0.00255 +P 7.31752 16.09678 7.31792 -5.5e-5 -0.002929 0.000295 +P 7.31123 7.31123 16.11196 -0.000948 -0.000948 -0.001603 +P 4.38741 13.17386 13.17316 0.001226 -0.001226 -0.00255 +P 10.25004 7.31123 1.44931 0.000948 -0.000948 0.001603 +P 7.31123 10.25004 1.44931 -0.000948 0.000948 0.001603 +P 10.24375 1.46449 7.31792 5.5e-5 0.002929 0.000295 +P 7.31752 1.46449 10.24335 -5.5e-5 0.002929 -0.000295 +P 1.46449 10.24375 7.31792 0.002929 5.5e-5 0.000295 +P 1.46449 7.31752 10.24335 0.002929 -5.5e-5 -0.000295 +P 4.38741 4.38741 4.38811 0.001226 0.001226 0.00255 +P 16.09575 13.1723 7.32304 -0.002299 -0.003851 -5.8e-5 +P 13.1723 16.09575 7.32304 -0.003851 -0.002299 -5.8e-5 +P 16.09676 7.31092 13.16271 0.002732 0.001098 -0.00102 +P 13.19688 7.30932 16.11937 -0.000319 0.000161 0.002321 +P 7.31092 16.09676 13.16271 0.001098 0.002732 -0.00102 +P 7.30932 13.19688 16.11937 0.000161 -0.000319 0.002321 +P 16.09676 10.25035 4.39857 0.002732 -0.001098 0.00102 +P 16.09575 4.38898 10.23823 -0.002299 0.003851 5.8e-5 +P 10.25035 16.09676 4.39857 -0.001098 0.002732 0.00102 +P 10.25196 4.3644 16.11937 -0.000161 0.000319 0.002321 +P 4.38898 16.09575 10.23823 0.003851 -0.002299 5.8e-5 +P 4.3644 10.25196 16.11937 0.000319 -0.000161 0.002321 +P 13.19688 10.25196 1.44191 -0.000319 -0.000161 -0.002321 +P 10.25196 13.19688 1.44191 -0.000161 -0.000319 -0.002321 +P 13.1723 1.46553 10.23823 -0.003851 0.002299 5.8e-5 +P 10.25035 1.46452 13.16271 -0.001098 -0.002732 -0.00102 +P 1.46553 13.1723 10.23823 0.002299 -0.003851 5.8e-5 +P 1.46452 10.25035 13.16271 -0.002732 -0.001098 -0.00102 +P 7.30932 4.3644 1.44191 0.000161 0.000319 -0.002321 +P 7.31092 1.46452 4.39857 0.001098 -0.002732 0.00102 +P 4.3644 7.30932 1.44191 0.000319 0.000161 -0.002321 +P 4.38898 1.46553 7.32304 0.003851 0.002299 -5.8e-5 +P 1.46452 7.31092 4.39857 -0.002732 0.001098 0.00102 +P 1.46553 4.38898 7.32304 0.002299 0.003851 -5.8e-5 +P 16.10058 13.18221 13.15967 -0.000532 -0.001971 0.000286 +P 13.18221 16.10058 13.15967 -0.001971 -0.000532 0.000286 +P 13.19148 13.19148 16.106 7.6e-5 7.6e-5 -0.001003 +P 16.10058 4.37906 4.40161 -0.000532 0.001971 -0.000286 +P 4.37906 16.10058 4.40161 0.001971 -0.000532 -0.000286 +P 4.36979 4.36979 16.106 -7.6e-5 -7.6e-5 -0.001003 +P 13.19148 4.36979 1.45528 7.6e-5 -7.6e-5 0.001003 +P 13.18221 1.46069 4.40161 -0.001971 0.000532 -0.000286 +P 4.36979 13.19148 1.45528 -7.6e-5 7.6e-5 0.001003 +P 1.46069 13.18221 4.40161 0.000532 -0.001971 -0.000286 +P 4.37906 1.46069 13.15967 0.001971 0.000532 0.000286 +P 1.46069 4.37906 13.15967 0.000532 0.001971 0.000286 +P 16.09585 16.09585 10.23814 -0.000334 -0.000334 0.000404 +P 16.13497 10.2651 16.11522 -4.9e-5 -0.001861 0.000139 +P 10.2651 16.13497 16.11522 -0.001861 -4.9e-5 0.000139 +P 16.13497 7.29617 1.44606 -4.9e-5 0.001861 -0.000139 +P 16.09585 1.46543 7.32313 -0.000334 0.000334 -0.000404 +P 7.29617 16.13497 1.44606 0.001861 -4.9e-5 -0.000139 +P 1.46543 16.09585 7.32313 0.000334 -0.000334 -0.000404 +P 7.29617 1.42631 16.11522 0.001861 4.9e-5 0.000139 +P 1.42631 7.29617 16.11522 4.9e-5 0.001861 0.000139 +P 10.2651 1.42631 1.44606 -0.001861 4.9e-5 -0.000139 +P 1.42631 10.2651 1.44606 4.9e-5 -0.001861 -0.000139 +P 1.46543 1.46543 10.23814 0.000334 0.000334 0.000404 +P 16.10162 16.10162 4.39727 -0.001066 -0.001066 0.000245 +P 16.10493 4.37858 16.08884 0.00021 0.001208 4.2e-5 +P 16.10493 13.18269 1.47243 0.00021 -0.001208 -4.2e-5 +P 4.37858 16.10493 16.08884 0.001208 0.00021 4.2e-5 +P 13.18269 16.10493 1.47243 -0.001208 0.00021 -4.2e-5 +P 16.10162 1.45966 13.164 -0.001066 0.001066 -0.000245 +P 13.18269 1.45634 16.08884 -0.001208 -0.00021 4.2e-5 +P 1.45966 16.10162 13.164 0.001066 -0.001066 -0.000245 +P 1.45634 13.18269 16.08884 -0.00021 -0.001208 4.2e-5 +P 4.37858 1.45634 1.47243 0.001208 -0.00021 -4.2e-5 +P 1.45634 4.37858 1.47243 -0.00021 0.001208 -4.2e-5 +P 1.45966 1.45966 4.39727 0.001066 0.001066 0.000245 +P 16.10106 16.10106 16.09629 -0.000246 -0.000246 0.000307 +P 16.10106 1.46021 1.46499 -0.000246 0.000246 -0.000307 +P 1.46021 16.10106 1.46499 0.000246 -0.000246 -0.000307 +P 1.46021 1.46021 16.09629 0.000246 0.000246 0.000307 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41835349 stress="-4.66758 0.0 -0.0 0.0 -4.66758 0.0 -0.0 0.0 -1.98276" pbc="T T T" +In 8.78064 8.78064 10.06906 -0.0 0.0 -0.001668 +In 8.78064 8.78064 7.49222 -0.0 0.0 0.001668 +In 11.66525 11.66525 8.78676 0.002585 0.002585 0.00201 +In 11.86538 8.74061 11.90523 0.000996 -0.002746 0.003071 +In 8.74061 11.86538 11.90523 -0.002746 0.000996 0.003071 +In 11.86538 8.82067 5.65605 0.000996 0.002746 -0.003071 +In 11.66525 5.89602 8.77452 0.002585 -0.002585 -0.00201 +In 8.82067 11.86538 5.65605 0.002746 0.000996 -0.003071 +In 8.82067 5.6959 11.90523 0.002746 -0.000996 0.003071 +In 5.89602 11.66525 8.77452 -0.002585 0.002585 -0.00201 +In 5.6959 8.82067 11.90523 -0.000996 0.002746 0.003071 +In 8.74061 5.6959 5.65605 -0.002746 -0.000996 -0.003071 +In 5.6959 8.74061 5.65605 -0.000996 -0.002746 -0.003071 +In 5.89602 5.89602 8.78676 -0.002585 -0.002585 0.00201 +In 14.63766 8.78064 8.78064 -0.003841 0.0 0.0 +In 8.78064 14.63766 8.78064 -0.0 -0.003841 0.0 +In 8.78064 8.78064 14.66862 -0.0 0.0 0.003275 +In 8.78064 8.78064 2.89266 -0.0 0.0 -0.003275 +In 8.78064 2.92361 8.78064 -0.0 0.003841 0.0 +In 2.92361 8.78064 8.78064 0.003841 0.0 0.0 +In 14.64017 11.71401 11.70437 -0.000298 -0.002375 0.002584 +In 11.71401 14.64017 11.70437 -0.002375 -0.000298 0.002584 +In 11.72039 11.72039 14.66857 0.000929 0.000929 8.7e-5 +In 14.62975 11.71566 5.86184 -0.000814 -0.001406 -0.000442 +In 11.71566 14.62975 5.86184 -0.001406 -0.000814 -0.000442 +In 14.62975 5.84562 11.69943 -0.000814 0.001406 0.000442 +In 11.73576 5.82551 14.68344 0.000713 -0.000713 0.001041 +In 5.84562 14.62975 11.69943 0.001406 -0.000814 0.000442 +In 5.82551 11.73576 14.68344 -0.000713 0.000713 0.001041 +In 14.64017 5.84726 5.85691 -0.000298 0.002375 -0.002584 +In 11.73576 11.73576 2.87783 0.000713 0.000713 -0.001041 +In 11.71566 2.93153 11.69943 -0.001406 0.000814 0.000442 +In 5.84726 14.64017 5.85691 0.002375 -0.000298 -0.002584 +In 5.84088 5.84088 14.66857 -0.000929 -0.000929 8.7e-5 +In 2.93153 11.71566 11.69943 0.000814 -0.001406 0.000442 +In 11.72039 5.84088 2.8927 0.000929 -0.000929 -8.7e-5 +In 11.71401 2.92111 5.85691 -0.002375 0.000298 -0.002584 +In 5.84088 11.72039 2.8927 -0.000929 0.000929 -8.7e-5 +In 2.92111 11.71401 5.85691 0.000298 -0.002375 -0.002584 +In 5.84726 2.92111 11.70437 0.002375 0.000298 0.002584 +In 2.92111 5.84726 11.70437 0.000298 0.002375 0.002584 +In 5.82551 5.82551 2.87783 -0.000713 -0.000713 -0.001041 +In 5.84562 2.93153 5.86184 0.001406 0.000814 -0.000442 +In 2.93153 5.84562 5.86184 0.000814 0.001406 -0.000442 +In 14.62597 14.62597 8.78935 -0.000711 -0.000711 0.000644 +In 14.7033 8.76557 14.69658 0.001281 -0.000609 0.001387 +In 8.76557 14.7033 14.69658 -0.000609 0.001281 0.001387 +In 14.7033 8.79571 2.86469 0.001281 0.000609 -0.001387 +In 14.62597 2.93531 8.77192 -0.000711 0.000711 -0.000644 +In 8.79571 14.7033 2.86469 0.000609 0.001281 -0.001387 +In 8.79571 2.85798 14.69658 0.000609 -0.001281 0.001387 +In 2.93531 14.62597 8.77192 0.000711 -0.000711 -0.000644 +In 2.85798 8.79571 14.69658 -0.001281 0.000609 0.001387 +In 8.76557 2.85798 2.86469 -0.000609 -0.001281 -0.001387 +In 2.85798 8.76557 2.86469 -0.001281 -0.000609 -0.001387 +In 2.93531 2.93531 8.78935 0.000711 0.000711 0.000644 +In -0.0 11.70734 8.78064 -0.0 -0.000574 0.0 +In -0.0 8.78064 11.70853 -0.0 0.0 -0.002186 +In 11.70734 0.0 8.78064 -0.000574 0.0 0.0 +In 8.78064 0.0 11.70853 -0.0 0.0 -0.002186 +In 11.72364 8.78064 -0.0 -0.000406 0.0 0.0 +In 8.78064 11.72364 -0.0 -0.0 -0.000406 0.0 +In -0.0 8.78064 5.85274 -0.0 0.0 0.002186 +In -0.0 5.85393 8.78064 -0.0 0.000574 0.0 +In 8.78064 0.0 5.85274 -0.0 0.0 0.002186 +In 5.85393 0.0 8.78064 0.000574 0.0 0.0 +In 8.78064 5.83763 -0.0 -0.0 0.000406 0.0 +In 5.83763 8.78064 -0.0 0.000406 0.0 0.0 +In 14.6439 14.6439 14.62687 0.000396 0.000396 -0.000818 +In 14.64247 14.64247 2.93286 -0.000448 -0.000448 0.000668 +In 14.64247 2.9188 14.62841 -0.000448 0.000448 -0.000668 +In 2.9188 14.64247 14.62841 0.000448 -0.000448 -0.000668 +In 14.6439 2.91738 2.9344 0.000396 -0.000396 0.000818 +In 2.91738 14.6439 2.9344 -0.000396 0.000396 0.000818 +In 2.91738 2.91738 14.62687 -0.000396 -0.000396 -0.000818 +In 2.9188 2.9188 2.93286 0.000448 0.000448 0.000668 +In 0.00351 14.64052 11.69939 0.000558 -0.001202 -0.000751 +In 0.00443 11.72117 14.61854 6.0e-5 -0.000211 0.00065 +In 14.64052 0.00351 11.69939 -0.001202 0.000558 -0.000751 +In 14.65609 11.72676 17.55647 -1.0e-6 -0.00045 0.000252 +In 11.72117 0.00443 14.61854 -0.000211 6.0e-5 0.00065 +In 11.72676 14.65609 17.55647 -0.00045 -1.0e-6 0.000252 +In 17.55776 14.64052 5.86188 -0.000558 -0.001202 0.000751 +In 14.64052 17.55776 5.86188 -0.001202 -0.000558 0.000751 +In 17.55684 5.84011 14.61854 -6.0e-5 0.000211 0.00065 +In 14.65609 5.83452 0.00481 -1.0e-6 0.00045 -0.000252 +In 17.55684 11.72117 2.94274 -6.0e-5 -0.000211 -0.00065 +In 5.84011 17.55684 14.61854 0.000211 -6.0e-5 0.00065 +In 5.83452 14.65609 0.00481 0.00045 -1.0e-6 -0.000252 +In 11.72117 17.55684 2.94274 -0.000211 -6.0e-5 -0.00065 +In 17.55776 2.92076 11.69939 -0.000558 0.001202 -0.000751 +In 11.72676 2.90518 0.00481 -0.00045 1.0e-6 -0.000252 +In 0.00443 5.84011 2.94274 6.0e-5 0.000211 -0.00065 +In 2.92076 17.55776 11.69939 0.001202 -0.000558 -0.000751 +In 0.00351 2.92076 5.86188 0.000558 0.001202 0.000751 +In 2.90518 11.72676 0.00481 1.0e-6 -0.00045 -0.000252 +In 5.84011 0.00443 2.94274 0.000211 6.0e-5 -0.00065 +In 2.92076 0.00351 5.86188 0.001202 0.000558 0.000751 +In 5.83452 2.90518 17.55647 0.00045 1.0e-6 0.000252 +In 2.90518 5.83452 17.55647 1.0e-6 0.00045 0.000252 +In -0.0 0.0 8.78064 -0.0 0.0 0.0 +In -0.0 8.78064 -0.0 -0.0 0.0 0.0 +In 8.78064 0.0 -0.0 -0.0 0.0 0.0 +In -0.0 0.0 14.63181 -0.0 0.0 -0.001304 +In -0.0 14.64091 -0.0 -0.0 -2.8e-5 0.0 +In 14.64091 0.0 -0.0 -2.8e-5 0.0 0.0 +In -0.0 0.0 2.92947 -0.0 0.0 0.001304 +In -0.0 2.92036 -0.0 -0.0 2.8e-5 0.0 +In 2.92036 0.0 -0.0 2.8e-5 0.0 0.0 +P 10.46556 10.46556 10.70829 -0.002721 -0.002721 0.005127 +P 10.46556 7.09571 6.85298 -0.002721 0.002721 -0.005127 +P 7.09571 10.46556 6.85298 0.002721 -0.002721 -0.005127 +P 7.09571 7.09571 10.70829 0.002721 0.002721 0.005127 +P 13.15512 10.22941 7.31276 -0.00236 -0.000315 0.000605 +P 13.15512 7.33186 10.24852 -0.00236 0.000315 -0.000605 +P 10.22941 13.15512 7.31276 -0.000315 -0.00236 0.000605 +P 10.26419 7.29709 13.2367 0.000409 -0.000409 0.003612 +P 7.33186 13.15512 10.24852 0.000315 -0.00236 -0.000605 +P 7.29709 10.26419 13.2367 -0.000409 0.000409 0.003612 +P 10.26419 10.26419 4.32457 0.000409 0.000409 -0.003612 +P 10.22941 4.40615 10.24852 -0.000315 0.00236 -0.000605 +P 4.40615 10.22941 10.24852 0.00236 -0.000315 -0.000605 +P 7.29709 7.29709 4.32457 -0.000409 -0.000409 -0.003612 +P 7.33186 4.40615 7.31276 0.000315 0.00236 0.000605 +P 4.40615 7.33186 7.31276 0.00236 0.000315 0.000605 +P 13.14913 13.14913 10.23492 0.000973 0.000973 0.002097 +P 13.27364 10.27387 13.28219 0.000622 -0.001863 0.002388 +P 10.27387 13.27364 13.28219 -0.001863 0.000622 0.002388 +P 13.27364 7.2874 4.27909 0.000622 0.001863 -0.002388 +P 13.14913 4.41214 7.32636 0.000973 -0.000973 -0.002097 +P 7.2874 13.27364 4.27909 0.001863 0.000622 -0.002388 +P 4.41214 13.14913 7.32636 -0.000973 0.000973 -0.002097 +P 7.2874 4.28763 13.28219 0.001863 -0.000622 0.002388 +P 4.28763 7.2874 13.28219 -0.000622 0.001863 0.002388 +P 10.27387 4.28763 4.27909 -0.001863 -0.000622 -0.002388 +P 4.28763 10.27387 4.27909 -0.000622 -0.001863 -0.002388 +P 4.41214 4.41214 10.23492 -0.000973 -0.000973 0.002097 +P 16.09659 10.24375 10.24333 -0.002136 -0.000564 -0.000906 +P 10.24375 16.09659 10.24333 -0.000564 -0.002136 -0.000906 +P 10.25011 10.25011 16.11187 0.000976 0.000976 -0.00025 +P 16.09659 7.31753 7.31794 -0.002136 0.000564 0.000906 +P 13.17378 13.17378 4.38827 -0.000329 -0.000329 0.001055 +P 13.17378 4.3875 13.17301 -0.000329 0.000329 -0.001055 +P 7.31753 16.09659 7.31794 0.000564 -0.002136 0.000906 +P 7.31117 7.31117 16.11187 -0.000976 -0.000976 -0.00025 +P 4.3875 13.17378 13.17301 0.000329 -0.000329 -0.001055 +P 10.25011 7.31117 1.4494 0.000976 -0.000976 0.00025 +P 7.31117 10.25011 1.4494 -0.000976 0.000976 0.00025 +P 10.24375 1.46469 7.31794 -0.000564 0.002136 0.000906 +P 7.31753 1.46469 10.24333 0.000564 0.002136 -0.000906 +P 1.46469 10.24375 7.31794 0.002136 -0.000564 0.000906 +P 1.46469 7.31753 10.24333 0.002136 0.000564 -0.000906 +P 4.3875 4.3875 4.38827 0.000329 0.000329 0.001055 +P 16.09558 13.17205 7.32303 -0.001598 -0.00151 0.000502 +P 13.17205 16.09558 7.32303 -0.00151 -0.001598 0.000502 +P 16.09692 7.31099 13.16264 0.000891 0.000619 -0.000295 +P 13.19685 7.30932 16.1195 0.000253 0.000332 0.000725 +P 7.31099 16.09692 13.16264 0.000619 0.000891 -0.000295 +P 7.30932 13.19685 16.1195 0.000332 0.000253 0.000725 +P 16.09692 10.25029 4.39863 0.000891 -0.000619 0.000295 +P 16.09558 4.38923 10.23825 -0.001598 0.00151 -0.000502 +P 10.25029 16.09692 4.39863 -0.000619 0.000891 0.000295 +P 10.25195 4.36442 16.1195 -0.000332 -0.000253 0.000725 +P 4.38923 16.09558 10.23825 0.00151 -0.001598 -0.000502 +P 4.36442 10.25195 16.1195 -0.000253 -0.000332 0.000725 +P 13.19685 10.25195 1.44178 0.000253 -0.000332 -0.000725 +P 10.25195 13.19685 1.44178 -0.000332 0.000253 -0.000725 +P 13.17205 1.4657 10.23825 -0.00151 0.001598 -0.000502 +P 10.25029 1.46435 13.16264 -0.000619 -0.000891 -0.000295 +P 1.4657 13.17205 10.23825 0.001598 -0.00151 -0.000502 +P 1.46435 10.25029 13.16264 -0.000891 -0.000619 -0.000295 +P 7.30932 4.36442 1.44178 0.000332 -0.000253 -0.000725 +P 7.31099 1.46435 4.39863 0.000619 -0.000891 0.000295 +P 4.36442 7.30932 1.44178 -0.000253 0.000332 -0.000725 +P 4.38923 1.4657 7.32303 0.00151 0.001598 0.000502 +P 1.46435 7.31099 4.39863 -0.000891 0.000619 0.000295 +P 1.4657 4.38923 7.32303 0.001598 0.00151 0.000502 +P 16.10056 13.18208 13.15969 0.000252 -0.00053 0.000111 +P 13.18208 16.10056 13.15969 -0.00053 0.000252 0.000111 +P 13.19151 13.19151 16.10597 0.000747 0.000747 0.000126 +P 16.10056 4.37919 4.40158 0.000252 0.00053 -0.000111 +P 4.37919 16.10056 4.40158 0.00053 0.000252 -0.000111 +P 4.36976 4.36976 16.10597 -0.000747 -0.000747 0.000126 +P 13.19151 4.36976 1.45531 0.000747 -0.000747 -0.000126 +P 13.18208 1.46071 4.40158 -0.00053 -0.000252 -0.000111 +P 4.36976 13.19151 1.45531 -0.000747 0.000747 -0.000126 +P 1.46071 13.18208 4.40158 -0.000252 -0.00053 -0.000111 +P 4.37919 1.46071 13.15969 0.00053 -0.000252 0.000111 +P 1.46071 4.37919 13.15969 -0.000252 0.00053 0.000111 +P 16.09583 16.09583 10.23816 -0.000303 -0.000303 -0.000205 +P 16.13497 10.265 16.11523 0.000365 -0.000369 0.000569 +P 10.265 16.13497 16.11523 -0.000369 0.000365 0.000569 +P 16.13497 7.29627 1.44604 0.000365 0.000369 -0.000569 +P 16.09583 1.46545 7.32312 -0.000303 0.000303 0.000205 +P 7.29627 16.13497 1.44604 0.000369 0.000365 -0.000569 +P 1.46545 16.09583 7.32312 0.000303 -0.000303 0.000205 +P 7.29627 1.42631 16.11523 0.000369 -0.000365 0.000569 +P 1.42631 7.29627 16.11523 -0.000365 0.000369 0.000569 +P 10.265 1.42631 1.44604 -0.000369 -0.000365 -0.000569 +P 1.42631 10.265 1.44604 -0.000365 -0.000369 -0.000569 +P 1.46545 1.46545 10.23816 0.000303 0.000303 -0.000205 +P 16.10155 16.10155 4.3973 -0.000535 -0.000535 0.000682 +P 16.10493 4.37866 16.08885 -0.00015 6.4e-5 -0.000153 +P 16.10493 13.18262 1.47243 -0.00015 -6.4e-5 0.000153 +P 4.37866 16.10493 16.08885 6.4e-5 -0.00015 -0.000153 +P 13.18262 16.10493 1.47243 -6.4e-5 -0.00015 0.000153 +P 16.10155 1.45973 13.16397 -0.000535 0.000535 -0.000682 +P 13.18262 1.45634 16.08885 -6.4e-5 0.00015 -0.000153 +P 1.45973 16.10155 13.16397 0.000535 -0.000535 -0.000682 +P 1.45634 13.18262 16.08885 0.00015 -6.4e-5 -0.000153 +P 4.37866 1.45634 1.47243 6.4e-5 0.00015 0.000153 +P 1.45634 4.37866 1.47243 0.00015 6.4e-5 0.000153 +P 1.45973 1.45973 4.3973 0.000535 0.000535 0.000682 +P 16.10105 16.10105 16.09629 0.000166 0.000166 -8.6e-5 +P 16.10105 1.46023 1.46498 0.000166 -0.000166 8.6e-5 +P 1.46023 16.10105 1.46498 -0.000166 0.000166 8.6e-5 +P 1.46023 1.46023 16.09629 -0.000166 -0.000166 -8.6e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41839671 stress="-4.66661 0.0 0.0 0.0 -4.66661 0.0 0.0 0.0 -1.98861" pbc="T T T" +In 8.78064 8.78064 10.06944 -0.0 0.0 -0.007318 +In 8.78064 8.78064 7.49183 -0.0 0.0 0.007318 +In 11.66548 11.66548 8.78666 0.000451 0.000451 0.005951 +In 11.86537 8.74032 11.9053 0.001684 -0.000495 0.004861 +In 8.74032 11.86537 11.9053 -0.000495 0.001684 0.004861 +In 11.86537 8.82095 5.65598 0.001684 0.000495 -0.004861 +In 11.66548 5.89579 8.77461 0.000451 -0.000451 -0.005951 +In 8.82095 11.86537 5.65598 0.000495 0.001684 -0.004861 +In 8.82095 5.69591 11.9053 0.000495 -0.001684 0.004861 +In 5.89579 11.66548 8.77461 -0.000451 0.000451 -0.005951 +In 5.69591 8.82095 11.9053 -0.001684 0.000495 0.004861 +In 8.74032 5.69591 5.65598 -0.000495 -0.001684 -0.004861 +In 5.69591 8.74032 5.65598 -0.001684 -0.000495 -0.004861 +In 5.89579 5.89579 8.78666 -0.000451 -0.000451 0.005951 +In 14.63739 8.78064 8.78064 -0.002913 0.0 0.0 +In 8.78064 14.63739 8.78064 -0.0 -0.002913 0.0 +In 8.78064 8.78064 14.66882 -0.0 0.0 0.002298 +In 8.78064 8.78064 2.89246 -0.0 0.0 -0.002298 +In 8.78064 2.92389 8.78064 -0.0 0.002913 0.0 +In 2.92389 8.78064 8.78064 0.002913 0.0 0.0 +In 14.64017 11.71389 11.70454 -0.000912 -0.002031 0.001767 +In 11.71389 14.64017 11.70454 -0.002031 -0.000912 0.001767 +In 11.72048 11.72048 14.66862 0.000642 0.000642 -0.000661 +In 14.62971 11.71564 5.86179 -0.001072 -0.003093 0.000101 +In 11.71564 14.62971 5.86179 -0.003093 -0.001072 0.000101 +In 14.62971 5.84564 11.69949 -0.001072 0.003093 -0.000101 +In 11.73587 5.8254 14.6835 -0.00026 0.00026 0.001117 +In 5.84564 14.62971 11.69949 0.003093 -0.001072 -0.000101 +In 5.8254 11.73587 14.6835 0.00026 -0.00026 0.001117 +In 14.64017 5.84739 5.85674 -0.000912 0.002031 -0.001767 +In 11.73587 11.73587 2.87778 -0.00026 -0.00026 -0.001117 +In 11.71564 2.93157 11.69949 -0.003093 0.001072 -0.000101 +In 5.84739 14.64017 5.85674 0.002031 -0.000912 -0.001767 +In 5.8408 5.8408 14.66862 -0.000642 -0.000642 -0.000661 +In 2.93157 11.71564 11.69949 0.001072 -0.003093 -0.000101 +In 11.72048 5.8408 2.89265 0.000642 -0.000642 0.000661 +In 11.71389 2.9211 5.85674 -0.002031 0.000912 -0.001767 +In 5.8408 11.72048 2.89265 -0.000642 0.000642 0.000661 +In 2.9211 11.71389 5.85674 0.000912 -0.002031 -0.001767 +In 5.84739 2.9211 11.70454 0.002031 0.000912 0.001767 +In 2.9211 5.84739 11.70454 0.000912 0.002031 0.001767 +In 5.8254 5.8254 2.87778 0.00026 0.00026 -0.001117 +In 5.84564 2.93157 5.86179 0.003093 0.001072 0.000101 +In 2.93157 5.84564 5.86179 0.001072 0.003093 0.000101 +In 14.62585 14.62585 8.78949 0.000394 0.000394 -0.000826 +In 14.7033 8.76564 14.69658 0.002474 -0.002765 0.002515 +In 8.76564 14.7033 14.69658 -0.002765 0.002474 0.002515 +In 14.7033 8.79564 2.86469 0.002474 0.002765 -0.002515 +In 14.62585 2.93543 8.77178 0.000394 -0.000394 0.000826 +In 8.79564 14.7033 2.86469 0.002765 0.002474 -0.002515 +In 8.79564 2.85797 14.69658 0.002765 -0.002474 0.002515 +In 2.93543 14.62585 8.77178 -0.000394 0.000394 0.000826 +In 2.85797 8.79564 14.69658 -0.002474 0.002765 0.002515 +In 8.76564 2.85797 2.86469 -0.002765 -0.002474 -0.002515 +In 2.85797 8.76564 2.86469 -0.002474 -0.002765 -0.002515 +In 2.93543 2.93543 8.78949 -0.000394 -0.000394 -0.000826 +In -0.0 11.70737 8.78064 -0.0 -0.001607 0.0 +In -0.0 8.78064 11.70848 -0.0 0.0 -0.003254 +In 11.70737 -0.0 8.78064 -0.001607 0.0 0.0 +In 8.78064 -0.0 11.70848 -0.0 0.0 -0.003254 +In 11.72365 8.78064 -0.0 -0.00105 0.0 0.0 +In 8.78064 11.72365 -0.0 -0.0 -0.00105 0.0 +In -0.0 8.78064 5.85279 -0.0 0.0 0.003254 +In -0.0 5.85391 8.78064 -0.0 0.001607 0.0 +In 8.78064 -0.0 5.85279 -0.0 0.0 0.003254 +In 5.85391 -0.0 8.78064 0.001607 0.0 0.0 +In 8.78064 5.83762 -0.0 -0.0 0.00105 0.0 +In 5.83762 8.78064 -0.0 0.00105 0.0 0.0 +In 14.64393 14.64393 14.62683 0.000145 0.000145 -0.000803 +In 14.64246 14.64246 2.93292 -0.000815 -0.000815 0.000282 +In 14.64246 2.91881 14.62836 -0.000815 0.000815 -0.000282 +In 2.91881 14.64246 14.62836 0.000815 -0.000815 -0.000282 +In 14.64393 2.91735 2.93445 0.000145 -0.000145 0.000803 +In 2.91735 14.64393 2.93445 -0.000145 0.000145 0.000803 +In 2.91735 2.91735 14.62683 -0.000145 -0.000145 -0.000803 +In 2.91881 2.91881 2.93292 0.000815 0.000815 0.000282 +In 0.00353 14.64049 11.69934 0.000672 -0.001897 -0.000606 +In 0.00447 11.72118 14.61857 -0.000476 -0.000822 0.000769 +In 14.64049 0.00353 11.69934 -0.001897 0.000672 -0.000606 +In 14.65608 11.72674 17.55653 0.000174 -0.000557 -0.00084 +In 11.72118 0.00447 14.61857 -0.000822 -0.000476 0.000769 +In 11.72674 14.65608 17.55653 -0.000557 0.000174 -0.00084 +In 17.55774 14.64049 5.86193 -0.000672 -0.001897 0.000606 +In 14.64049 17.55774 5.86193 -0.001897 -0.000672 0.000606 +In 17.55681 5.84009 14.61857 0.000476 0.000822 0.000769 +In 14.65608 5.83453 0.00474 0.000174 0.000557 0.00084 +In 17.55681 11.72118 2.94271 0.000476 -0.000822 -0.000769 +In 5.84009 17.55681 14.61857 0.000822 0.000476 0.000769 +In 5.83453 14.65608 0.00474 0.000557 0.000174 0.00084 +In 11.72118 17.55681 2.94271 -0.000822 0.000476 -0.000769 +In 17.55774 2.92079 11.69934 -0.000672 0.001897 -0.000606 +In 11.72674 2.90519 0.00474 -0.000557 -0.000174 0.00084 +In 0.00447 5.84009 2.94271 -0.000476 0.000822 -0.000769 +In 2.92079 17.55774 11.69934 0.001897 -0.000672 -0.000606 +In 0.00353 2.92079 5.86193 0.000672 0.001897 0.000606 +In 2.90519 11.72674 0.00474 -0.000174 -0.000557 0.00084 +In 5.84009 0.00447 2.94271 0.000822 -0.000476 -0.000769 +In 2.92079 0.00353 5.86193 0.001897 0.000672 0.000606 +In 5.83453 2.90519 17.55653 0.000557 -0.000174 -0.00084 +In 2.90519 5.83453 17.55653 -0.000174 0.000557 -0.00084 +In -0.0 -0.0 8.78064 -0.0 0.0 0.0 +In -0.0 8.78064 -0.0 -0.0 0.0 0.0 +In 8.78064 -0.0 -0.0 -0.0 0.0 0.0 +In -0.0 -0.0 14.63172 -0.0 0.0 -0.000953 +In -0.0 14.64093 -0.0 -0.0 -0.000327 0.0 +In 14.64093 -0.0 -0.0 -0.000327 0.0 0.0 +In -0.0 -0.0 2.92955 -0.0 0.0 0.000953 +In -0.0 2.92035 -0.0 -0.0 0.000327 0.0 +In 2.92035 -0.0 -0.0 0.000327 0.0 0.0 +P 10.46576 10.46576 10.70899 -0.002746 -0.002746 0.000558 +P 10.46576 7.09552 6.85228 -0.002746 0.002746 -0.000558 +P 7.09552 10.46576 6.85228 0.002746 -0.002746 -0.000558 +P 7.09552 7.09552 10.70899 0.002746 0.002746 0.000558 +P 13.15484 10.22937 7.31282 9.9e-5 0.000652 -0.00029 +P 13.15484 7.33191 10.24846 9.9e-5 -0.000652 0.00029 +P 10.22937 13.15484 7.31282 0.000652 9.9e-5 -0.00029 +P 10.26415 7.29713 13.2368 0.00122 -0.00122 0.005096 +P 7.33191 13.15484 10.24846 -0.000652 9.9e-5 0.00029 +P 7.29713 10.26415 13.2368 -0.00122 0.00122 0.005096 +P 10.26415 10.26415 4.32447 0.00122 0.00122 -0.005096 +P 10.22937 4.40644 10.24846 0.000652 -9.9e-5 0.00029 +P 4.40644 10.22937 10.24846 -9.9e-5 0.000652 0.00029 +P 7.29713 7.29713 4.32447 -0.00122 -0.00122 -0.005096 +P 7.33191 4.40644 7.31282 -0.000652 -9.9e-5 -0.00029 +P 4.40644 7.33191 7.31282 -9.9e-5 -0.000652 -0.00029 +P 13.14923 13.14923 10.23492 -6.0e-5 -6.0e-5 0.004655 +P 13.27385 10.27373 13.28246 -0.002575 -0.001287 -0.000346 +P 10.27373 13.27385 13.28246 -0.001287 -0.002575 -0.000346 +P 13.27385 7.28755 4.27882 -0.002575 0.001287 0.000346 +P 13.14923 4.41204 7.32636 -6.0e-5 6.0e-5 -0.004655 +P 7.28755 13.27385 4.27882 0.001287 -0.002575 0.000346 +P 4.41204 13.14923 7.32636 6.0e-5 -6.0e-5 -0.004655 +P 7.28755 4.28743 13.28246 0.001287 0.002575 -0.000346 +P 4.28743 7.28755 13.28246 0.002575 0.001287 -0.000346 +P 10.27373 4.28743 4.27882 -0.001287 0.002575 0.000346 +P 4.28743 10.27373 4.27882 0.002575 -0.001287 0.000346 +P 4.41204 4.41204 10.23492 6.0e-5 6.0e-5 0.004655 +P 16.09645 10.24374 10.24332 -0.001581 -0.000994 -0.00133 +P 10.24374 16.09645 10.24332 -0.000994 -0.001581 -0.00133 +P 10.25015 10.25015 16.1118 0.000991 0.000991 0.000696 +P 16.09645 7.31753 7.31796 -0.001581 0.000994 0.00133 +P 13.17372 13.17372 4.38838 0.000314 0.000314 0.0 +P 13.17372 4.38756 13.1729 0.000314 -0.000314 -0.0 +P 7.31753 16.09645 7.31796 0.000994 -0.001581 0.00133 +P 7.31112 7.31112 16.1118 -0.000991 -0.000991 0.000696 +P 4.38756 13.17372 13.1729 -0.000314 0.000314 -0.0 +P 10.25015 7.31112 1.44947 0.000991 -0.000991 -0.000696 +P 7.31112 10.25015 1.44947 -0.000991 0.000991 -0.000696 +P 10.24374 1.46483 7.31796 -0.000994 0.001581 0.00133 +P 7.31753 1.46483 10.24332 0.000994 0.001581 -0.00133 +P 1.46483 10.24374 7.31796 0.001581 -0.000994 0.00133 +P 1.46483 7.31753 10.24332 0.001581 0.000994 -0.00133 +P 4.38756 4.38756 4.38838 -0.000314 -0.000314 0.0 +P 16.09546 13.17187 7.32302 -0.001101 0.000143 0.000905 +P 13.17187 16.09546 7.32302 0.000143 -0.001101 0.000905 +P 16.09704 7.31104 13.1626 -0.000406 0.000273 0.000211 +P 13.19684 7.30933 16.11959 0.000654 0.000446 -0.000386 +P 7.31104 16.09704 13.1626 0.000273 -0.000406 0.000211 +P 7.30933 13.19684 16.11959 0.000446 0.000654 -0.000386 +P 16.09704 10.25024 4.39867 -0.000406 -0.000273 -0.000211 +P 16.09546 4.3894 10.23826 -0.001101 -0.000143 -0.000905 +P 10.25024 16.09704 4.39867 -0.000273 -0.000406 -0.000211 +P 10.25195 4.36444 16.11959 -0.000446 -0.000654 -0.000386 +P 4.3894 16.09546 10.23826 -0.000143 -0.001101 -0.000905 +P 4.36444 10.25195 16.11959 -0.000654 -0.000446 -0.000386 +P 13.19684 10.25195 1.44169 0.000654 -0.000446 0.000386 +P 10.25195 13.19684 1.44169 -0.000446 0.000654 0.000386 +P 13.17187 1.46582 10.23826 0.000143 0.001101 -0.000905 +P 10.25024 1.46423 13.1626 -0.000273 0.000406 0.000211 +P 1.46582 13.17187 10.23826 0.001101 0.000143 -0.000905 +P 1.46423 10.25024 13.1626 0.000406 -0.000273 0.000211 +P 7.30933 4.36444 1.44169 0.000446 -0.000654 0.000386 +P 7.31104 1.46423 4.39867 0.000273 0.000406 -0.000211 +P 4.36444 7.30933 1.44169 -0.000654 0.000446 0.000386 +P 4.3894 1.46582 7.32302 -0.000143 0.001101 0.000905 +P 1.46423 7.31104 4.39867 0.000406 0.000273 -0.000211 +P 1.46582 4.3894 7.32302 0.001101 -0.000143 0.000905 +P 16.10054 13.18199 13.15971 0.0008 0.000483 -1.3e-5 +P 13.18199 16.10054 13.15971 0.000483 0.0008 -1.3e-5 +P 13.19153 13.19153 16.10594 0.001217 0.001217 0.000917 +P 16.10054 4.37928 4.40156 0.0008 -0.000483 1.3e-5 +P 4.37928 16.10054 4.40156 -0.000483 0.0008 1.3e-5 +P 4.36974 4.36974 16.10594 -0.001217 -0.001217 0.000917 +P 13.19153 4.36974 1.45533 0.001217 -0.001217 -0.000917 +P 13.18199 1.46073 4.40156 0.000483 -0.0008 1.3e-5 +P 4.36974 13.19153 1.45533 -0.001217 0.001217 -0.000917 +P 1.46073 13.18199 4.40156 -0.0008 0.000483 1.3e-5 +P 4.37928 1.46073 13.15971 -0.000483 -0.0008 -1.3e-5 +P 1.46073 4.37928 13.15971 -0.0008 -0.000483 -1.3e-5 +P 16.09581 16.09581 10.23817 -0.000284 -0.000284 -0.000629 +P 16.13496 10.26493 16.11524 0.000653 0.000676 0.000868 +P 10.26493 16.13496 16.11524 0.000676 0.000653 0.000868 +P 16.13496 7.29634 1.44603 0.000653 -0.000676 -0.000868 +P 16.09581 1.46547 7.32311 -0.000284 0.000284 0.000629 +P 7.29634 16.13496 1.44603 -0.000676 0.000653 -0.000868 +P 1.46547 16.09581 7.32311 0.000284 -0.000284 0.000629 +P 7.29634 1.42631 16.11524 -0.000676 -0.000653 0.000868 +P 1.42631 7.29634 16.11524 -0.000653 -0.000676 0.000868 +P 10.26493 1.42631 1.44603 0.000676 -0.000653 -0.000868 +P 1.42631 10.26493 1.44603 -0.000653 0.000676 -0.000868 +P 1.46547 1.46547 10.23817 0.000284 0.000284 -0.000629 +P 16.1015 16.1015 4.39732 -0.000163 -0.000163 0.000989 +P 16.10494 4.37871 16.08885 -0.000404 -0.000738 -0.000295 +P 16.10494 13.18256 1.47243 -0.000404 0.000738 0.000295 +P 4.37871 16.10494 16.08885 -0.000738 -0.000404 -0.000295 +P 13.18256 16.10494 1.47243 0.000738 -0.000404 0.000295 +P 16.1015 1.45978 13.16395 -0.000163 0.000163 -0.000989 +P 13.18256 1.45634 16.08885 0.000738 0.000404 -0.000295 +P 1.45978 16.1015 13.16395 0.000163 -0.000163 -0.000989 +P 1.45634 13.18256 16.08885 0.000404 0.000738 -0.000295 +P 4.37871 1.45634 1.47243 -0.000738 0.000404 0.000295 +P 1.45634 4.37871 1.47243 0.000404 -0.000738 0.000295 +P 1.45978 1.45978 4.39732 0.000163 0.000163 0.000989 +P 16.10104 16.10104 16.0963 0.000454 0.000454 -0.000361 +P 16.10104 1.46024 1.46498 0.000454 -0.000454 0.000361 +P 1.46024 16.10104 1.46498 -0.000454 0.000454 0.000361 +P 1.46024 1.46024 16.0963 -0.000454 -0.000454 -0.000361 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41850355 stress="-4.66411 0.0 -0.0 0.0 -4.66411 0.0 -0.0 0.0 -1.98309" pbc="T T T" +In 8.78064 8.78064 10.06919 -0.0 -0.0 -0.001734 +In 8.78064 8.78064 7.49209 -0.0 -0.0 0.001734 +In 11.66568 11.66568 8.78702 -0.000926 -0.000926 0.007073 +In 11.86548 8.74009 11.90569 -6.9e-5 -0.000446 0.003591 +In 8.74009 11.86548 11.90569 -0.000446 -6.9e-5 0.003591 +In 11.86548 8.82118 5.65558 -6.9e-5 0.000446 -0.003591 +In 11.66568 5.8956 8.77426 -0.000926 0.000926 -0.007073 +In 8.82118 11.86548 5.65558 0.000446 -6.9e-5 -0.003591 +In 8.82118 5.6958 11.90569 0.000446 6.9e-5 0.003591 +In 5.8956 11.66568 8.77426 0.000926 -0.000926 -0.007073 +In 5.6958 8.82118 11.90569 6.9e-5 0.000446 0.003591 +In 8.74009 5.6958 5.65558 -0.000446 6.9e-5 -0.003591 +In 5.6958 8.74009 5.65558 6.9e-5 -0.000446 -0.003591 +In 5.8956 5.8956 8.78702 0.000926 0.000926 0.007073 +In 14.637 8.78064 8.78064 -0.002216 -0.0 -0.0 +In 8.78064 14.637 8.78064 -0.0 -0.002216 -0.0 +In 8.78064 8.78064 14.66912 -0.0 -0.0 0.002113 +In 8.78064 8.78064 2.89215 -0.0 -0.0 -0.002113 +In 8.78064 2.92428 8.78064 -0.0 0.002216 -0.0 +In 2.92428 8.78064 8.78064 0.002216 -0.0 -0.0 +In 14.64011 11.71365 11.70478 -0.00048 -0.001659 0.001482 +In 11.71365 14.64011 11.70478 -0.001659 -0.00048 0.001482 +In 11.72058 11.72058 14.66861 0.000732 0.000732 -0.000331 +In 14.62961 11.71541 5.86176 -0.000737 -0.00242 0.000481 +In 11.71541 14.62961 5.86176 -0.00242 -0.000737 0.000481 +In 14.62961 5.84587 11.69952 -0.000737 0.00242 -0.000481 +In 11.73593 5.82535 14.68362 0.000437 -0.000437 0.001582 +In 5.84587 14.62961 11.69952 0.00242 -0.000737 -0.000481 +In 5.82535 11.73593 14.68362 -0.000437 0.000437 0.001582 +In 14.64011 5.84762 5.85649 -0.00048 0.001659 -0.001482 +In 11.73593 11.73593 2.87766 0.000437 0.000437 -0.001582 +In 11.71541 2.93167 11.69952 -0.00242 0.000737 -0.000481 +In 5.84762 14.64011 5.85649 0.001659 -0.00048 -0.001482 +In 5.84069 5.84069 14.66861 -0.000732 -0.000732 -0.000331 +In 2.93167 11.71541 11.69952 0.000737 -0.00242 -0.000481 +In 11.72058 5.84069 2.89266 0.000732 -0.000732 0.000331 +In 11.71365 2.92116 5.85649 -0.001659 0.00048 -0.001482 +In 5.84069 11.72058 2.89266 -0.000732 0.000732 0.000331 +In 2.92116 11.71365 5.85649 0.00048 -0.001659 -0.001482 +In 5.84762 2.92116 11.70478 0.001659 0.00048 0.001482 +In 2.92116 5.84762 11.70478 0.00048 0.001659 0.001482 +In 5.82535 5.82535 2.87766 -0.000437 -0.000437 -0.001582 +In 5.84587 2.93167 5.86176 0.00242 0.000737 0.000481 +In 2.93167 5.84587 5.86176 0.000737 0.00242 0.000481 +In 14.62579 14.62579 8.78953 0.000369 0.000369 -0.000391 +In 14.70348 8.76549 14.69676 0.00213 -0.002109 0.001936 +In 8.76549 14.70348 14.69676 -0.002109 0.00213 0.001936 +In 14.70348 8.79579 2.86451 0.00213 0.002109 -0.001936 +In 14.62579 2.93548 8.77175 0.000369 -0.000369 0.000391 +In 8.79579 14.70348 2.86451 0.002109 0.00213 -0.001936 +In 8.79579 2.85779 14.69676 0.002109 -0.00213 0.001936 +In 2.93548 14.62579 8.77175 -0.000369 0.000369 0.000391 +In 2.85779 8.79579 14.69676 -0.00213 0.002109 0.001936 +In 8.76549 2.85779 2.86451 -0.002109 -0.00213 -0.001936 +In 2.85779 8.76549 2.86451 -0.00213 -0.002109 -0.001936 +In 2.93548 2.93548 8.78953 -0.000369 -0.000369 -0.000391 +In -0.0 11.70727 8.78064 -0.0 -0.00147 -0.0 +In -0.0 8.78064 11.70822 -0.0 -0.0 -0.002953 +In 11.70727 0.0 8.78064 -0.00147 -0.0 -0.0 +In 8.78064 0.0 11.70822 -0.0 -0.0 -0.002953 +In 11.72358 8.78064 -0.0 -0.000688 -0.0 -0.0 +In 8.78064 11.72358 -0.0 -0.0 -0.000688 -0.0 +In -0.0 8.78064 5.85306 -0.0 -0.0 0.002953 +In -0.0 5.854 8.78064 -0.0 0.00147 -0.0 +In 8.78064 0.0 5.85306 -0.0 -0.0 0.002953 +In 5.854 0.0 8.78064 0.00147 -0.0 -0.0 +In 8.78064 5.83769 -0.0 -0.0 0.000688 -0.0 +In 5.83769 8.78064 -0.0 0.000688 -0.0 -0.0 +In 14.64396 14.64396 14.62674 0.000457 0.000457 -0.000598 +In 14.64239 14.64239 2.93297 -0.000471 -0.000471 0.000467 +In 14.64239 2.91888 14.6283 -0.000471 0.000471 -0.000467 +In 2.91888 14.64239 14.6283 0.000471 -0.000471 -0.000467 +In 14.64396 2.91732 2.93453 0.000457 -0.000457 0.000598 +In 2.91732 14.64396 2.93453 -0.000457 0.000457 0.000598 +In 2.91732 2.91732 14.62674 -0.000457 -0.000457 -0.000598 +In 2.91888 2.91888 2.93297 0.000471 0.000471 0.000467 +In 0.00359 14.64033 11.69926 0.000735 -0.001393 -0.00095 +In 0.00446 11.72113 14.61864 -0.000228 -0.000413 0.000376 +In 14.64033 0.00359 11.69926 -0.001393 0.000735 -0.00095 +In 14.65609 11.7267 17.55652 0.000231 -8.9e-5 -0.000628 +In 11.72113 0.00446 14.61864 -0.000413 -0.000228 0.000376 +In 11.7267 14.65609 17.55652 -8.9e-5 0.000231 -0.000628 +In 17.55768 14.64033 5.86201 -0.000735 -0.001393 0.00095 +In 14.64033 17.55768 5.86201 -0.001393 -0.000735 0.00095 +In 17.55681 5.84014 14.61864 0.000228 0.000413 0.000376 +In 14.65609 5.83458 0.00475 0.000231 8.9e-5 0.000628 +In 17.55681 11.72113 2.94264 0.000228 -0.000413 -0.000376 +In 5.84014 17.55681 14.61864 0.000413 0.000228 0.000376 +In 5.83458 14.65609 0.00475 8.9e-5 0.000231 0.000628 +In 11.72113 17.55681 2.94264 -0.000413 0.000228 -0.000376 +In 17.55768 2.92095 11.69926 -0.000735 0.001393 -0.00095 +In 11.7267 2.90519 0.00475 -8.9e-5 -0.000231 0.000628 +In 0.00446 5.84014 2.94264 -0.000228 0.000413 -0.000376 +In 2.92095 17.55768 11.69926 0.001393 -0.000735 -0.00095 +In 0.00359 2.92095 5.86201 0.000735 0.001393 0.00095 +In 2.90519 11.7267 0.00475 -0.000231 -8.9e-5 0.000628 +In 5.84014 0.00446 2.94264 0.000413 -0.000228 -0.000376 +In 2.92095 0.00359 5.86201 0.001393 0.000735 0.00095 +In 5.83458 2.90519 17.55652 8.9e-5 -0.000231 -0.000628 +In 2.90519 5.83458 17.55652 -0.000231 8.9e-5 -0.000628 +In -0.0 0.0 8.78064 -0.0 -0.0 -0.0 +In -0.0 8.78064 -0.0 -0.0 -0.0 -0.0 +In 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 +In -0.0 0.0 14.6316 -0.0 -0.0 -0.001023 +In -0.0 14.64091 -0.0 -0.0 -7.3e-5 -0.0 +In 14.64091 0.0 -0.0 -7.3e-5 -0.0 -0.0 +In -0.0 0.0 2.92968 -0.0 -0.0 0.001023 +In -0.0 2.92036 -0.0 -0.0 7.3e-5 -0.0 +In 2.92036 0.0 -0.0 7.3e-5 -0.0 -0.0 +P 10.46569 10.46569 10.70952 -0.002839 -0.002839 -0.001021 +P 10.46569 7.09558 6.85176 -0.002839 0.002839 0.001021 +P 7.09558 10.46569 6.85176 0.002839 -0.002839 0.001021 +P 7.09558 7.09558 10.70952 0.002839 0.002839 -0.001021 +P 13.15465 10.22938 7.31284 -0.000262 0.000908 -0.000415 +P 13.15465 7.33189 10.24844 -0.000262 -0.000908 0.000415 +P 10.22938 13.15465 7.31284 0.000908 -0.000262 -0.000415 +P 10.26421 7.29706 13.23724 0.000829 -0.000829 0.004396 +P 7.33189 13.15465 10.24844 -0.000908 -0.000262 0.000415 +P 7.29706 10.26421 13.23724 -0.000829 0.000829 0.004396 +P 10.26421 10.26421 4.32404 0.000829 0.000829 -0.004396 +P 10.22938 4.40663 10.24844 0.000908 0.000262 0.000415 +P 4.40663 10.22938 10.24844 0.000262 0.000908 0.000415 +P 7.29706 7.29706 4.32404 -0.000829 -0.000829 -0.004396 +P 7.33189 4.40663 7.31284 -0.000908 0.000262 -0.000415 +P 4.40663 7.33189 7.31284 0.000262 -0.000908 -0.000415 +P 13.1493 13.1493 10.23525 0.000103 0.000103 0.004649 +P 13.2738 10.27354 13.28262 -0.001283 -0.000854 0.000763 +P 10.27354 13.2738 13.28262 -0.000854 -0.001283 0.000763 +P 13.2738 7.28774 4.27866 -0.001283 0.000854 -0.000763 +P 13.1493 4.41198 7.32603 0.000103 -0.000103 -0.004649 +P 7.28774 13.2738 4.27866 0.000854 -0.001283 -0.000763 +P 4.41198 13.1493 7.32603 -0.000103 0.000103 -0.004649 +P 7.28774 4.28747 13.28262 0.000854 0.001283 0.000763 +P 4.28747 7.28774 13.28262 0.001283 0.000854 0.000763 +P 10.27354 4.28747 4.27866 -0.000854 0.001283 -0.000763 +P 4.28747 10.27354 4.27866 0.001283 -0.000854 -0.000763 +P 4.41198 4.41198 10.23525 -0.000103 -0.000103 0.004649 +P 16.09624 10.24367 10.24321 -0.001136 -0.000711 -0.001059 +P 10.24367 16.09624 10.24321 -0.000711 -0.001136 -0.001059 +P 10.25025 10.25025 16.11181 0.000845 0.000845 0.001038 +P 16.09624 7.3176 7.31806 -0.001136 0.000711 0.001059 +P 13.1737 13.1737 4.38845 -9.2e-5 -9.2e-5 -0.000322 +P 13.1737 4.38757 13.17282 -9.2e-5 9.2e-5 0.000322 +P 7.3176 16.09624 7.31806 0.000711 -0.001136 0.001059 +P 7.31102 7.31102 16.11181 -0.000845 -0.000845 0.001038 +P 4.38757 13.1737 13.17282 9.2e-5 -9.2e-5 0.000322 +P 10.25025 7.31102 1.44947 0.000845 -0.000845 -0.001038 +P 7.31102 10.25025 1.44947 -0.000845 0.000845 -0.001038 +P 10.24367 1.46503 7.31806 -0.000711 0.001136 0.001059 +P 7.3176 1.46503 10.24321 0.000711 0.001136 -0.001059 +P 1.46503 10.24367 7.31806 0.001136 -0.000711 0.001059 +P 1.46503 7.3176 10.24321 0.001136 0.000711 -0.001059 +P 4.38757 4.38757 4.38845 9.2e-5 9.2e-5 -0.000322 +P 16.0953 13.17176 7.32308 -0.000591 -0.000378 0.000484 +P 13.17176 16.0953 7.32308 -0.000378 -0.000591 0.000484 +P 16.09709 7.31109 13.16259 7.5e-5 0.000225 1.1e-5 +P 13.19687 7.30936 16.11962 0.00035 1.6e-5 7.8e-5 +P 7.31109 16.09709 13.16259 0.000225 7.5e-5 1.1e-5 +P 7.30936 13.19687 16.11962 1.6e-5 0.00035 7.8e-5 +P 16.09709 10.25019 4.39869 7.5e-5 -0.000225 -1.1e-5 +P 16.0953 4.38952 10.2382 -0.000591 0.000378 -0.000484 +P 10.25019 16.09709 4.39869 -0.000225 7.5e-5 -1.1e-5 +P 10.25191 4.36441 16.11962 -1.6e-5 -0.00035 7.8e-5 +P 4.38952 16.0953 10.2382 0.000378 -0.000591 -0.000484 +P 4.36441 10.25191 16.11962 -0.00035 -1.6e-5 7.8e-5 +P 13.19687 10.25191 1.44165 0.00035 -1.6e-5 -7.8e-5 +P 10.25191 13.19687 1.44165 -1.6e-5 0.00035 -7.8e-5 +P 13.17176 1.46598 10.2382 -0.000378 0.000591 -0.000484 +P 10.25019 1.46418 13.16259 -0.000225 -7.5e-5 1.1e-5 +P 1.46598 13.17176 10.2382 0.000591 -0.000378 -0.000484 +P 1.46418 10.25019 13.16259 -7.5e-5 -0.000225 1.1e-5 +P 7.30936 4.36441 1.44165 1.6e-5 -0.00035 -7.8e-5 +P 7.31109 1.46418 4.39869 0.000225 -7.5e-5 -1.1e-5 +P 4.36441 7.30936 1.44165 -0.00035 1.6e-5 -7.8e-5 +P 4.38952 1.46598 7.32308 0.000378 0.000591 0.000484 +P 1.46418 7.31109 4.39869 -7.5e-5 0.000225 -1.1e-5 +P 1.46598 4.38952 7.32308 0.000591 0.000378 0.000484 +P 16.10059 13.18196 13.15973 0.000549 -5.6e-5 -2.4e-5 +P 13.18196 16.10059 13.15973 -5.6e-5 0.000549 -2.4e-5 +P 13.19163 13.19163 16.10599 0.000791 0.000791 0.000368 +P 16.10059 4.37931 4.40155 0.000549 5.6e-5 2.4e-5 +P 4.37931 16.10059 4.40155 5.6e-5 0.000549 2.4e-5 +P 4.36964 4.36964 16.10599 -0.000791 -0.000791 0.000368 +P 13.19163 4.36964 1.45528 0.000791 -0.000791 -0.000368 +P 13.18196 1.46068 4.40155 -5.6e-5 -0.000549 2.4e-5 +P 4.36964 13.19163 1.45528 -0.000791 0.000791 -0.000368 +P 1.46068 13.18196 4.40155 -0.000549 -5.6e-5 2.4e-5 +P 4.37931 1.46068 13.15973 5.6e-5 -0.000549 -2.4e-5 +P 1.46068 4.37931 13.15973 -0.000549 5.6e-5 -2.4e-5 +P 16.09578 16.09578 10.23813 -0.000183 -0.000183 -1.3e-5 +P 16.13501 10.26493 16.11531 0.000557 0.00063 0.000686 +P 10.26493 16.13501 16.11531 0.00063 0.000557 0.000686 +P 16.13501 7.29635 1.44596 0.000557 -0.00063 -0.000686 +P 16.09578 1.4655 7.32314 -0.000183 0.000183 1.3e-5 +P 7.29635 16.13501 1.44596 -0.00063 0.000557 -0.000686 +P 1.4655 16.09578 7.32314 0.000183 -0.000183 1.3e-5 +P 7.29635 1.42627 16.11531 -0.00063 -0.000557 0.000686 +P 1.42627 7.29635 16.11531 -0.000557 -0.00063 0.000686 +P 10.26493 1.42627 1.44596 0.00063 -0.000557 -0.000686 +P 1.42627 10.26493 1.44596 -0.000557 0.00063 -0.000686 +P 1.4655 1.4655 10.23813 0.000183 0.000183 -1.3e-5 +P 16.10145 16.10145 4.39741 -0.000152 -0.000152 0.000972 +P 16.10491 4.3787 16.08883 -0.000436 -0.000376 -4.9e-5 +P 16.10491 13.18258 1.47245 -0.000436 0.000376 4.9e-5 +P 4.3787 16.10491 16.08883 -0.000376 -0.000436 -4.9e-5 +P 13.18258 16.10491 1.47245 0.000376 -0.000436 4.9e-5 +P 16.10145 1.45983 13.16387 -0.000152 0.000152 -0.000972 +P 13.18258 1.45637 16.08883 0.000376 0.000436 -4.9e-5 +P 1.45983 16.10145 13.16387 0.000152 -0.000152 -0.000972 +P 1.45637 13.18258 16.08883 0.000436 0.000376 -4.9e-5 +P 4.3787 1.45637 1.47245 -0.000376 0.000436 4.9e-5 +P 1.45637 4.3787 1.47245 0.000436 -0.000376 4.9e-5 +P 1.45983 1.45983 4.39741 0.000152 0.000152 0.000972 +P 16.10106 16.10106 16.09628 0.000376 0.000376 -0.000513 +P 16.10106 1.46022 1.465 0.000376 -0.000376 0.000513 +P 1.46022 16.10106 1.465 -0.000376 0.000376 0.000513 +P 1.46022 1.46022 16.09628 -0.000376 -0.000376 -0.000513 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.4186398 stress="-4.66169 0.0 -0.0 0.0 -4.66169 -0.0 -0.0 -0.0 -1.97198" pbc="T T T" +In 8.78064 8.78064 10.06842 -0.0 -0.0 0.016515 +In 8.78064 8.78064 7.49285 -0.0 -0.0 -0.016515 +In 11.66625 11.66625 8.78809 -0.005403 -0.005403 0.009002 +In 11.86582 8.7394 11.90688 -0.005631 -2.8e-5 -0.001247 +In 8.7394 11.86582 11.90688 -2.8e-5 -0.005631 -0.001247 +In 11.86582 8.82188 5.6544 -0.005631 2.8e-5 0.001247 +In 11.66625 5.89502 8.77318 -0.005403 0.005403 -0.009002 +In 8.82188 11.86582 5.6544 2.8e-5 -0.005631 0.001247 +In 8.82188 5.69546 11.90688 2.8e-5 0.005631 -0.001247 +In 5.89502 11.66625 8.77318 0.005403 -0.005403 -0.009002 +In 5.69546 8.82188 11.90688 0.005631 2.8e-5 -0.001247 +In 8.7394 5.69546 5.6544 -2.8e-5 0.005631 0.001247 +In 5.69546 8.7394 5.6544 0.005631 -2.8e-5 0.001247 +In 5.89502 5.89502 8.78809 0.005403 0.005403 0.009002 +In 14.63581 8.78064 8.78064 0.000685 -0.0 0.0 +In 8.78064 14.63581 8.78064 -0.0 0.000685 0.0 +In 8.78064 8.78064 14.67003 -0.0 -0.0 0.00076 +In 8.78064 8.78064 2.89125 -0.0 -0.0 -0.00076 +In 8.78064 2.92546 8.78064 -0.0 -0.000685 0.0 +In 2.92546 8.78064 8.78064 -0.000685 -0.0 0.0 +In 14.63993 11.71296 11.70551 0.001046 0.000242 -0.000141 +In 11.71296 14.63993 11.70551 0.000242 0.001046 -0.000141 +In 11.7209 11.7209 14.66858 0.00074 0.00074 0.000799 +In 14.6293 11.71471 5.86166 0.000522 0.000365 0.001579 +In 11.71471 14.6293 5.86166 0.000365 0.000522 0.001579 +In 14.6293 5.84656 11.69961 0.000522 -0.000365 -0.001579 +In 11.7361 5.82518 14.68397 0.002394 -0.002394 0.002518 +In 5.84656 14.6293 11.69961 -0.000365 0.000522 -0.001579 +In 5.82518 11.7361 14.68397 -0.002394 0.002394 0.002518 +In 14.63993 5.84831 5.85576 0.001046 -0.000242 0.000141 +In 11.7361 11.7361 2.8773 0.002394 0.002394 -0.002518 +In 11.71471 2.93197 11.69961 0.000365 -0.000522 -0.001579 +In 5.84831 14.63993 5.85576 -0.000242 0.001046 0.000141 +In 5.84038 5.84038 14.66858 -0.00074 -0.00074 0.000799 +In 2.93197 11.71471 11.69961 -0.000522 0.000365 -0.001579 +In 11.7209 5.84038 2.89269 0.00074 -0.00074 -0.000799 +In 11.71296 2.92134 5.85576 0.000242 -0.001046 0.000141 +In 5.84038 11.7209 2.89269 -0.00074 0.00074 -0.000799 +In 2.92134 11.71296 5.85576 -0.001046 0.000242 0.000141 +In 5.84831 2.92134 11.70551 -0.000242 -0.001046 -0.000141 +In 2.92134 5.84831 11.70551 -0.001046 -0.000242 -0.000141 +In 5.82518 5.82518 2.8773 -0.002394 -0.002394 -0.002518 +In 5.84656 2.93197 5.86166 -0.000365 -0.000522 0.001579 +In 2.93197 5.84656 5.86166 -0.000522 -0.000365 0.001579 +In 14.62564 14.62564 8.78964 0.000297 0.000297 0.000995 +In 14.70403 8.76504 14.6973 0.000576 0.000558 -0.000336 +In 8.76504 14.70403 14.6973 0.000558 0.000576 -0.000336 +In 14.70403 8.79624 2.86397 0.000576 -0.000558 0.000336 +In 14.62564 2.93564 8.77164 0.000297 -0.000297 -0.000995 +In 8.79624 14.70403 2.86397 -0.000558 0.000576 0.000336 +In 8.79624 2.85725 14.6973 -0.000558 -0.000576 -0.000336 +In 2.93564 14.62564 8.77164 -0.000297 0.000297 -0.000995 +In 2.85725 8.79624 14.6973 -0.000576 -0.000558 -0.000336 +In 8.76504 2.85725 2.86397 0.000558 -0.000576 0.000336 +In 2.85725 8.76504 2.86397 -0.000576 0.000558 0.000336 +In 2.93564 2.93564 8.78964 -0.000297 -0.000297 0.000995 +In -0.0 11.70698 8.78064 -0.0 -0.000684 0.0 +In -0.0 8.78064 11.70742 -0.0 -0.0 -0.001149 +In 11.70698 0.0 8.78064 -0.000684 -0.0 0.0 +In 8.78064 0.0 11.70742 -0.0 -0.0 -0.001149 +In 11.72337 8.78064 -0.0 0.000953 -0.0 0.0 +In 8.78064 11.72337 -0.0 -0.0 0.000953 0.0 +In -0.0 8.78064 5.85385 -0.0 -0.0 0.001149 +In -0.0 5.85429 8.78064 -0.0 0.000684 0.0 +In 8.78064 0.0 5.85385 -0.0 -0.0 0.001149 +In 5.85429 0.0 8.78064 0.000684 -0.0 0.0 +In 8.78064 5.8379 -0.0 -0.0 -0.000953 0.0 +In 5.8379 8.78064 -0.0 -0.000953 -0.0 0.0 +In 14.64405 14.64405 14.62648 0.001281 0.001281 0.000334 +In 14.64219 14.64219 2.93314 0.000731 0.000731 0.000978 +In 14.64219 2.91908 14.62814 0.000731 -0.000731 -0.000978 +In 2.91908 14.64219 14.62814 -0.000731 0.000731 -0.000978 +In 14.64405 2.91722 2.9348 0.001281 -0.001281 -0.000334 +In 2.91722 14.64405 2.9348 -0.001281 0.001281 -0.000334 +In 2.91722 2.91722 14.62648 -0.001281 -0.001281 0.000334 +In 2.91908 2.91908 2.93314 -0.000731 -0.000731 0.000978 +In 0.00377 14.63986 11.69903 0.000801 0.000512 -0.001927 +In 0.00443 11.72098 14.61886 0.000647 0.001018 -0.000979 +In 14.63986 0.00377 11.69903 0.000512 0.000801 -0.001927 +In 14.65611 11.72655 17.55648 0.000371 0.001429 0.000294 +In 11.72098 0.00443 14.61886 0.001018 0.000647 -0.000979 +In 11.72655 14.65611 17.55648 0.001429 0.000371 0.000294 +In 17.5575 14.63986 5.86225 -0.000801 0.000512 0.001927 +In 14.63986 17.5575 5.86225 0.000512 -0.000801 0.001927 +In 17.55684 5.84029 14.61886 -0.000647 -0.001018 -0.000979 +In 14.65611 5.83473 0.00479 0.000371 -0.001429 -0.000294 +In 17.55684 11.72098 2.94242 -0.000647 0.001018 0.000979 +In 5.84029 17.55684 14.61886 -0.001018 -0.000647 -0.000979 +In 5.83473 14.65611 0.00479 -0.001429 0.000371 -0.000294 +In 11.72098 17.55684 2.94242 0.001018 -0.000647 0.000979 +In 17.5575 2.92142 11.69903 -0.000801 -0.000512 -0.001927 +In 11.72655 2.90517 0.00479 0.001429 -0.000371 -0.000294 +In 0.00443 5.84029 2.94242 0.000647 -0.001018 0.000979 +In 2.92142 17.5575 11.69903 -0.000512 -0.000801 -0.001927 +In 0.00377 2.92142 5.86225 0.000801 -0.000512 0.001927 +In 2.90517 11.72655 0.00479 -0.000371 0.001429 -0.000294 +In 5.84029 0.00443 2.94242 -0.001018 0.000647 0.000979 +In 2.92142 0.00377 5.86225 -0.000512 0.000801 0.001927 +In 5.83473 2.90517 17.55648 -0.001429 -0.000371 0.000294 +In 2.90517 5.83473 17.55648 -0.000371 -0.001429 0.000294 +In -0.0 0.0 8.78064 -0.0 -0.0 0.0 +In -0.0 8.78064 -0.0 -0.0 -0.0 0.0 +In 8.78064 0.0 -0.0 -0.0 -0.0 0.0 +In -0.0 0.0 14.63123 -0.0 -0.0 -0.00087 +In -0.0 14.64086 -0.0 -0.0 0.000718 0.0 +In 14.64086 0.0 -0.0 0.000718 -0.0 0.0 +In -0.0 0.0 2.93005 -0.0 -0.0 0.00087 +In -0.0 2.92041 -0.0 -0.0 -0.000718 0.0 +In 2.92041 0.0 -0.0 -0.000718 -0.0 0.0 +P 10.46551 10.46551 10.71108 -0.003189 -0.003189 -0.005669 +P 10.46551 7.09577 6.85019 -0.003189 0.003189 0.005669 +P 7.09577 10.46551 6.85019 0.003189 -0.003189 0.005669 +P 7.09577 7.09577 10.71108 0.003189 0.003189 -0.005669 +P 13.15408 10.22943 7.3129 -0.001484 0.001714 -0.000783 +P 13.15408 7.33184 10.24837 -0.001484 -0.001714 0.000783 +P 10.22943 13.15408 7.3129 0.001714 -0.001484 -0.000783 +P 10.2644 7.29688 13.23853 -0.000397 0.000397 0.002278 +P 7.33184 13.15408 10.24837 -0.001714 -0.001484 0.000783 +P 7.29688 10.2644 13.23853 0.000397 -0.000397 0.002278 +P 10.2644 10.2644 4.32274 -0.000397 -0.000397 -0.002278 +P 10.22943 4.4072 10.24837 0.001714 0.001484 0.000783 +P 4.4072 10.22943 10.24837 0.001484 0.001714 0.000783 +P 7.29688 7.29688 4.32274 0.000397 0.000397 -0.002278 +P 7.33184 4.4072 7.3129 -0.001714 0.001484 -0.000783 +P 4.4072 7.33184 7.3129 0.001484 -0.001714 -0.000783 +P 13.14949 13.14949 10.23624 0.000691 0.000691 0.004762 +P 13.27367 10.27297 13.2831 0.002573 0.000418 0.004178 +P 10.27297 13.27367 13.2831 0.000418 0.002573 0.004178 +P 13.27367 7.28831 4.27817 0.002573 -0.000418 -0.004178 +P 13.14949 4.41178 7.32504 0.000691 -0.000691 -0.004762 +P 7.28831 13.27367 4.27817 -0.000418 0.002573 -0.004178 +P 4.41178 13.14949 7.32504 -0.000691 0.000691 -0.004762 +P 7.28831 4.28761 13.2831 -0.000418 -0.002573 0.004178 +P 4.28761 7.28831 13.2831 -0.002573 -0.000418 0.004178 +P 10.27297 4.28761 4.27817 0.000418 -0.002573 -0.004178 +P 4.28761 10.27297 4.27817 -0.002573 0.000418 -0.004178 +P 4.41178 4.41178 10.23624 -0.000691 -0.000691 0.004762 +P 16.09562 10.24345 10.24289 0.000157 0.00017 -0.000305 +P 10.24345 16.09562 10.24289 0.00017 0.000157 -0.000305 +P 10.25055 10.25055 16.11182 0.000458 0.000458 0.00199 +P 16.09562 7.31782 7.31838 0.000157 -0.00017 0.000305 +P 13.17364 13.17364 4.38868 -0.001314 -0.001314 -0.001198 +P 13.17364 4.38763 13.17259 -0.001314 0.001314 0.001198 +P 7.31782 16.09562 7.31838 -0.00017 0.000157 0.000305 +P 7.31072 7.31072 16.11182 -0.000458 -0.000458 0.00199 +P 4.38763 13.17364 13.17259 0.001314 -0.001314 0.001198 +P 10.25055 7.31072 1.44946 0.000458 -0.000458 -0.00199 +P 7.31072 10.25055 1.44946 -0.000458 0.000458 -0.00199 +P 10.24345 1.46566 7.31838 0.00017 -0.000157 0.000305 +P 7.31782 1.46566 10.24289 -0.00017 -0.000157 -0.000305 +P 1.46566 10.24345 7.31838 -0.000157 0.00017 0.000305 +P 1.46566 7.31782 10.24289 -0.000157 -0.00017 -0.000305 +P 4.38763 4.38763 4.38868 0.001314 0.001314 -0.001198 +P 16.09482 13.17142 7.32325 0.000909 -0.001968 -0.000767 +P 13.17142 16.09482 7.32325 -0.001968 0.000909 -0.000767 +P 16.09725 7.31125 13.16254 0.001635 0.000117 -0.000633 +P 13.19697 7.30947 16.11972 -0.000595 -0.001238 0.001495 +P 7.31125 16.09725 13.16254 0.000117 0.001635 -0.000633 +P 7.30947 13.19697 16.11972 -0.001238 -0.000595 0.001495 +P 16.09725 10.25003 4.39873 0.001635 -0.000117 0.000633 +P 16.09482 4.38985 10.23803 0.000909 0.001968 0.000767 +P 10.25003 16.09725 4.39873 -0.000117 0.001635 0.000633 +P 10.25181 4.3643 16.11972 0.001238 0.000595 0.001495 +P 4.38985 16.09482 10.23803 0.001968 0.000909 0.000767 +P 4.3643 10.25181 16.11972 0.000595 0.001238 0.001495 +P 13.19697 10.25181 1.44155 -0.000595 0.001238 -0.001495 +P 10.25181 13.19697 1.44155 0.001238 -0.000595 -0.001495 +P 13.17142 1.46646 10.23803 -0.001968 -0.000909 0.000767 +P 10.25003 1.46402 13.16254 -0.000117 -0.001635 -0.000633 +P 1.46646 13.17142 10.23803 -0.000909 -0.001968 0.000767 +P 1.46402 10.25003 13.16254 -0.001635 -0.000117 -0.000633 +P 7.30947 4.3643 1.44155 -0.001238 0.000595 -0.001495 +P 7.31125 1.46402 4.39873 0.000117 -0.001635 0.000633 +P 4.3643 7.30947 1.44155 0.000595 -0.001238 -0.001495 +P 4.38985 1.46646 7.32325 0.001968 -0.000909 -0.000767 +P 1.46402 7.31125 4.39873 -0.001635 0.000117 0.000633 +P 1.46646 4.38985 7.32325 -0.000909 0.001968 -0.000767 +P 16.10073 13.18187 13.15977 -0.000176 -0.001679 -6.8e-5 +P 13.18187 16.10073 13.15977 -0.001679 -0.000176 -6.8e-5 +P 13.19194 13.19194 16.10615 -0.000452 -0.000452 -0.001256 +P 16.10073 4.3794 4.40151 -0.000176 0.001679 6.8e-5 +P 4.3794 16.10073 4.40151 0.001679 -0.000176 6.8e-5 +P 4.36934 4.36934 16.10615 0.000452 0.000452 -0.001256 +P 13.19194 4.36934 1.45513 -0.000452 0.000452 0.001256 +P 13.18187 1.46055 4.40151 -0.001679 0.000176 6.8e-5 +P 4.36934 13.19194 1.45513 0.000452 -0.000452 0.001256 +P 1.46055 13.18187 4.40151 0.000176 -0.001679 6.8e-5 +P 4.3794 1.46055 13.15977 0.001679 0.000176 -6.8e-5 +P 1.46055 4.3794 13.15977 0.000176 0.001679 -6.8e-5 +P 16.09568 16.09568 10.23802 0.00014 0.00014 0.00189 +P 16.13514 10.26492 16.11552 0.000272 0.000516 0.000158 +P 10.26492 16.13514 16.11552 0.000516 0.000272 0.000158 +P 16.13514 7.29635 1.44576 0.000272 -0.000516 -0.000158 +P 16.09568 1.4656 7.32326 0.00014 -0.00014 -0.00189 +P 7.29635 16.13514 1.44576 -0.000516 0.000272 -0.000158 +P 1.4656 16.09568 7.32326 -0.00014 0.00014 -0.00189 +P 7.29635 1.42614 16.11552 -0.000516 -0.000272 0.000158 +P 1.42614 7.29635 16.11552 -0.000272 -0.000516 0.000158 +P 10.26492 1.42614 1.44576 0.000516 -0.000272 -0.000158 +P 1.42614 10.26492 1.44576 -0.000272 0.000516 -0.000158 +P 1.4656 1.4656 10.23802 -0.00014 -0.00014 0.00189 +P 16.10131 16.10131 4.39766 -0.000122 -0.000122 0.000928 +P 16.10483 4.37865 16.08876 -0.000558 0.00069 0.000688 +P 16.10483 13.18263 1.47251 -0.000558 -0.00069 -0.000688 +P 4.37865 16.10483 16.08876 0.00069 -0.000558 0.000688 +P 13.18263 16.10483 1.47251 -0.00069 -0.000558 -0.000688 +P 16.10131 1.45997 13.16362 -0.000122 0.000122 -0.000928 +P 13.18263 1.45645 16.08876 -0.00069 0.000558 0.000688 +P 1.45997 16.10131 13.16362 0.000122 -0.000122 -0.000928 +P 1.45645 13.18263 16.08876 0.000558 -0.00069 0.000688 +P 4.37865 1.45645 1.47251 0.00069 0.000558 -0.000688 +P 1.45645 4.37865 1.47251 0.000558 0.00069 -0.000688 +P 1.45997 1.45997 4.39766 0.000122 0.000122 0.000928 +P 16.10113 16.10113 16.09621 0.000151 0.000151 -0.000946 +P 16.10113 1.46014 1.46506 0.000151 -0.000151 0.000946 +P 1.46014 16.10113 1.46506 -0.000151 0.000151 0.000946 +P 1.46014 1.46014 16.09621 -0.000151 -0.000151 -0.000946 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.70939206 stress="-4.86968 0.13623 0.0 0.13623 -4.86968 0.0 0.0 0.0 -5.2613" pbc="T T T" +In 8.78064 8.78064 9.09556 0.0 0.0 -0.555941 +In 10.39936 10.39936 10.33814 0.333682 0.333682 0.289605 +In 10.54725 7.01403 7.09828 -0.009316 0.009316 -0.01156 +In 7.01403 10.54725 7.09828 0.009316 -0.009316 -0.01156 +In 7.16191 7.16191 10.33814 -0.333682 -0.333682 0.289605 +In 13.20289 10.23104 7.31777 0.00615 0.005844 0.000629 +In 13.20506 7.35903 10.29165 -0.002099 -0.013465 -0.002705 +In 10.23104 13.20289 7.31777 0.005844 0.00615 0.000629 +In 10.23822 7.32306 13.17759 -4.7e-5 4.7e-5 -0.006508 +In 7.35903 13.20506 10.29165 -0.013465 -0.002099 -0.002705 +In 7.32306 10.23822 13.17759 4.7e-5 -4.7e-5 -0.006508 +In 10.18808 10.18808 4.4864 -0.003039 -0.003039 0.018996 +In 10.20224 4.35622 10.29165 0.013465 0.002099 -0.002705 +In 4.35622 10.20224 10.29165 0.002099 0.013465 -0.002705 +In 7.37319 7.37319 4.4864 0.003039 0.003039 0.018996 +In 7.33024 4.35839 7.31777 -0.005844 -0.00615 0.000629 +In 4.35839 7.33024 7.31777 -0.00615 -0.005844 0.000629 +In 13.21046 13.21046 10.23884 0.006029 0.006029 0.02433 +In 13.21152 10.25909 13.2248 -0.001535 0.019162 -0.003251 +In 10.25909 13.21152 13.2248 0.019162 -0.001535 -0.003251 +In 13.29283 7.28576 4.29424 0.007595 -0.028622 -0.009596 +In 13.20495 4.35632 7.32564 -0.013453 0.013453 -0.004444 +In 7.28576 13.29283 4.29424 -0.028622 0.007595 -0.009596 +In 4.35632 13.20495 7.32564 0.013453 -0.013453 -0.004444 +In 7.30218 4.34975 13.2248 -0.019162 0.001535 -0.003251 +In 4.34975 7.30218 13.2248 0.001535 -0.019162 -0.003251 +In 10.27551 4.26845 4.29424 0.028622 -0.007595 -0.009596 +In 4.26845 10.27551 4.29424 -0.007595 0.028622 -0.009596 +In 4.35081 4.35081 10.23884 -0.006029 -0.006029 0.02433 +In 16.10713 10.25238 10.26193 -0.002096 0.001635 0.002147 +In 10.25238 16.10713 10.26193 0.001635 -0.002096 0.002147 +In 10.24596 10.24596 16.11113 0.00098 0.00098 -0.002801 +In 16.10611 7.31141 7.31797 0.000865 0.000513 -6.4e-5 +In 13.16095 13.16095 4.3857 0.00202 0.00202 0.001581 +In 13.16894 4.39233 13.18422 0.001239 -0.001239 -0.001727 +In 7.31141 16.10611 7.31797 0.000513 0.000865 -6.4e-5 +In 7.31531 7.31531 16.11113 -0.00098 -0.00098 -0.002801 +In 4.39233 13.16894 13.18422 -0.001239 0.001239 -0.001727 +In 10.25024 7.31104 1.47118 0.004775 -0.004775 -0.001817 +In 7.31104 10.25024 1.47118 -0.004775 0.004775 -0.001817 +In 10.24986 1.45516 7.31797 -0.000513 -0.000865 -6.4e-5 +In 7.3089 1.45414 10.26193 -0.001635 0.002096 0.002147 +In 1.45516 10.24986 7.31797 -0.000865 -0.000513 -6.4e-5 +In 1.45414 7.3089 10.26193 0.002096 -0.001635 0.002147 +In 4.40033 4.40033 4.3857 -0.00202 -0.00202 0.001581 +In 16.09971 13.17258 7.31401 0.002258 -0.002405 0.004181 +In 13.17258 16.09971 7.31401 -0.002405 0.002258 0.004181 +In 16.10832 7.315 13.19163 -0.002511 -0.00299 -0.004123 +In 13.17118 7.31741 16.10742 -0.003139 -0.002874 -0.002728 +In 7.315 16.10832 13.19163 -0.00299 -0.002511 -0.004123 +In 7.31741 13.17118 16.10742 -0.002874 -0.003139 -0.002728 +In 16.10746 10.24823 4.38366 0.001489 0.0001 0.000728 +In 16.10277 4.3922 10.25363 0.000639 -0.00169 0.000673 +In 10.24823 16.10746 4.38366 0.0001 0.001489 0.000728 +In 10.24387 4.3901 16.10742 0.002874 0.003139 -0.002728 +In 4.3922 16.10277 10.25363 -0.00169 0.000639 0.000673 +In 4.3901 10.24387 16.10742 0.003139 0.002874 -0.002728 +In 13.15393 10.25978 1.47865 -0.001023 -6.2e-5 0.002089 +In 10.25978 13.15393 1.47865 -6.2e-5 -0.001023 0.002089 +In 13.16907 1.45851 10.25363 0.00169 -0.000639 0.000673 +In 10.24628 1.45296 13.19163 0.00299 0.002511 -0.004123 +In 1.45851 13.16907 10.25363 -0.000639 0.00169 0.000673 +In 1.45296 10.24628 13.19163 0.002511 0.00299 -0.004123 +In 7.3015 4.40734 1.47865 6.2e-5 0.001023 0.002089 +In 7.31304 1.45382 4.38366 -0.0001 -0.001489 0.000728 +In 4.40734 7.3015 1.47865 0.001023 6.2e-5 0.002089 +In 4.38869 1.46157 7.31401 0.002405 -0.002258 0.004181 +In 1.45382 7.31304 4.38366 -0.001489 -0.0001 0.000728 +In 1.46157 4.38869 7.31401 -0.002258 0.002405 0.004181 +In 16.09941 13.17957 13.17356 -0.006182 -0.004464 0.001449 +In 13.17957 16.09941 13.17356 -0.004464 -0.006182 0.001449 +In 13.18319 13.18319 16.11521 -0.004566 -0.004566 -0.006612 +In 16.10928 4.3689 4.38953 -0.003859 0.004471 -0.006368 +In 4.3689 16.10928 4.38953 0.004471 -0.003859 -0.006368 +In 4.37808 4.37808 16.11521 0.004566 0.004566 -0.006612 +In 13.18307 4.3782 1.44518 -0.000497 0.000497 0.006165 +In 13.19237 1.452 4.38953 -0.004471 0.003859 -0.006368 +In 4.3782 13.18307 1.44518 0.000497 -0.000497 0.006165 +In 1.452 13.19237 4.38953 0.003859 -0.004471 -0.006368 +In 4.38171 1.46187 13.17356 0.004464 0.006182 0.001449 +In 1.46187 4.38171 13.17356 0.006182 0.004464 0.001449 +In 16.10822 16.10822 10.24703 -0.000513 -0.000513 0.01153 +In 16.09427 10.2549 16.11202 -0.002766 0.007776 -0.003836 +In 10.2549 16.09427 16.11202 0.007776 -0.002766 -0.003836 +In 16.12698 7.30501 1.42733 -0.000245 -0.013766 0.002688 +In 16.10502 1.45625 7.31868 -0.002227 0.002227 -0.000753 +In 7.30501 16.12698 1.42733 -0.013766 -0.000245 0.002688 +In 1.45625 16.10502 7.31868 0.002227 -0.002227 -0.000753 +In 7.30638 1.46701 16.11202 -0.007776 0.002766 -0.003836 +In 1.46701 7.30638 16.11202 0.002766 -0.007776 -0.003836 +In 10.25626 1.4343 1.42733 0.013766 0.000245 0.002688 +In 1.4343 10.25626 1.42733 0.000245 0.013766 0.002688 +In 1.45305 1.45305 10.24703 0.000513 0.000513 0.01153 +In 16.098 16.098 4.39201 0.001556 0.001556 -0.004382 +In 16.10409 4.38065 16.09366 0.001103 0.000859 0.003204 +In 16.09728 13.17887 1.47146 0.002659 -0.002664 -0.00336 +In 4.38065 16.10409 16.09366 0.000859 0.001103 0.003204 +In 13.17887 16.09728 1.47146 -0.002664 0.002659 -0.00336 +In 16.09927 1.462 13.17149 0.001947 -0.001947 0.003295 +In 13.18062 1.45719 16.09366 -0.000859 -0.001103 0.003204 +In 1.462 16.09927 13.17149 -0.001947 0.001947 0.003295 +In 1.45719 13.18062 16.09366 -0.001103 -0.000859 0.003204 +In 4.3824 1.464 1.47146 0.002664 -0.002659 -0.00336 +In 1.464 4.3824 1.47146 -0.002659 0.002664 -0.00336 +In 1.46327 1.46327 4.39201 -0.001556 -0.001556 -0.004382 +In 16.10012 16.10012 16.09972 0.000269 0.000269 -0.000638 +In 16.10183 1.45944 1.46309 -0.000228 0.000228 -0.000649 +In 1.45944 16.10183 1.46309 0.000228 -0.000228 -0.000649 +In 1.46115 1.46115 16.09972 -0.000269 -0.000269 -0.000638 +P 8.78064 8.78064 6.67275 0.0 0.0 0.045615 +P 11.77499 11.77499 8.74769 -0.017038 -0.017038 -0.005715 +P 11.75407 8.8066 11.77307 -0.018024 0.00111 -0.018772 +P 8.8066 11.75407 11.77307 0.00111 -0.018024 -0.018772 +P 11.87689 8.73127 5.76562 -0.028227 0.007786 0.01652 +P 11.76801 5.79326 8.88135 -0.004287 0.004287 -0.034896 +P 8.73127 11.87689 5.76562 0.007786 -0.028227 0.01652 +P 8.75468 5.8072 11.77307 -0.00111 0.018024 -0.018772 +P 5.79326 11.76801 8.88135 0.004287 -0.004287 -0.034896 +P 5.8072 8.75468 11.77307 0.018024 -0.00111 -0.018772 +P 8.83 5.68438 5.76562 -0.007786 0.028227 0.01652 +P 5.68438 8.83 5.76562 0.028227 -0.007786 0.01652 +P 5.78629 5.78629 8.74769 0.017038 0.017038 -0.005715 +P 14.65767 8.78168 8.79339 -0.001976 -0.00255 0.000254 +P 8.78168 14.65767 8.79339 -0.00255 -0.001976 0.000254 +P 8.78064 8.78064 14.64751 0.0 0.0 -0.000636 +P 8.78064 8.78064 2.91858 0.0 0.0 0.002822 +P 8.7796 2.9036 8.79339 0.00255 0.001976 0.000254 +P 2.9036 8.7796 8.79339 0.001976 0.00255 0.000254 +P 14.63615 11.71703 11.71425 -0.003212 -0.000975 -0.000835 +P 11.71703 14.63615 11.71425 -0.000975 -0.003212 -0.000835 +P 11.71797 11.71797 14.66099 -0.003783 -0.003783 -0.001874 +P 14.64319 11.70956 5.84732 0.002725 0.002937 -0.004462 +P 11.70956 14.64319 5.84732 0.002937 0.002725 -0.004462 +P 14.64452 5.85123 11.72693 0.000236 0.000896 0.004529 +P 11.70386 5.85741 14.64089 -0.002306 0.002306 -0.000957 +P 5.85123 14.64452 11.72693 0.000896 0.000236 0.004529 +P 5.85741 11.70386 14.64089 0.002306 -0.002306 -0.000957 +P 14.65633 5.83143 5.85723 -0.003383 0.002139 -5.2e-5 +P 11.67451 11.67451 2.9771 -0.001559 -0.001559 0.000916 +P 11.71005 2.91675 11.72693 -0.000896 -0.000236 0.004529 +P 5.83143 14.65633 5.85723 0.002139 -0.003383 -5.2e-5 +P 5.8433 5.8433 14.66099 0.003783 0.003783 -0.001874 +P 2.91675 11.71005 11.72693 -0.000236 -0.000896 0.004529 +P 11.72881 5.83247 2.91221 -0.002357 0.002357 0.0076 +P 11.72985 2.90494 5.85723 -0.002139 0.003383 -5.2e-5 +P 5.83247 11.72881 2.91221 0.002357 -0.002357 0.0076 +P 2.90494 11.72985 5.85723 0.003383 -0.002139 -5.2e-5 +P 5.84425 2.92512 11.71425 0.000975 0.003212 -0.000835 +P 2.92512 5.84425 11.71425 0.003212 0.000975 -0.000835 +P 5.88677 5.88677 2.9771 0.001559 0.001559 0.000916 +P 5.85171 2.91809 5.84732 -0.002937 -0.002725 -0.004462 +P 2.91809 5.85171 5.84732 -0.002725 -0.002937 -0.004462 +P 14.66104 14.66104 8.77252 -0.004165 -0.004165 -0.006581 +P 14.655 8.77497 14.66316 -0.003391 -0.004574 -0.002287 +P 8.77497 14.655 14.66316 -0.004574 -0.003391 -0.002287 +P 14.6951 8.79633 2.86251 -0.008847 0.004914 0.008995 +P 14.65234 2.90893 8.79847 0.003466 -0.003466 0.002603 +P 8.79633 14.6951 2.86251 0.004914 -0.008847 0.008995 +P 8.7863 2.90627 14.66316 0.004574 0.003391 -0.002287 +P 2.90893 14.65234 8.79847 -0.003466 0.003466 0.002603 +P 2.90627 8.7863 14.66316 0.003391 0.004574 -0.002287 +P 8.76495 2.86618 2.86251 -0.004914 0.008847 0.008995 +P 2.86618 8.76495 2.86251 0.008847 -0.004914 0.008995 +P 2.90023 2.90023 8.77252 0.004165 0.004165 -0.006581 +P 17.55894 11.71152 8.78561 -0.001635 0.001795 0.000414 +P 0.0 8.78064 11.72301 0.0 0.0 0.001712 +P 11.71152 17.55894 8.78561 0.001795 -0.001635 0.000414 +P 8.78064 0.0 11.72301 0.0 0.0 0.001712 +P 11.71047 8.78039 0.00975 -0.003021 0.001427 0.001798 +P 8.78039 11.71047 0.00975 0.001427 -0.003021 0.001798 +P 0.0 8.78064 5.85278 0.0 0.0 0.00202 +P 0.00233 5.84976 8.78561 0.001635 -0.001795 0.000414 +P 8.78064 0.0 5.85278 0.0 0.0 0.00202 +P 5.84976 0.00233 8.78561 -0.001795 0.001635 0.000414 +P 8.78088 5.85081 0.00975 -0.001427 0.003021 0.001798 +P 5.85081 8.78088 0.00975 0.003021 -0.001427 0.001798 +P 14.6383 14.6383 14.63823 -0.002518 -0.002518 0.004355 +P 14.63303 14.63303 2.9368 -0.00381 -0.00381 0.001237 +P 14.63832 2.92296 14.63253 -0.001402 0.001402 0.001705 +P 2.92296 14.63832 14.63253 0.001402 -0.001402 0.001705 +P 14.63925 2.92203 2.92228 -9.3e-5 9.3e-5 0.00063 +P 2.92203 14.63925 2.92228 9.3e-5 -9.3e-5 0.00063 +P 2.92298 2.92298 14.63823 0.002518 0.002518 0.004355 +P 2.92824 2.92824 2.9368 0.00381 0.00381 0.001237 +P 17.56089 14.63861 11.71062 0.000233 0.002088 -0.001875 +P 17.55073 11.71612 14.64179 -0.000946 -0.003492 0.002488 +P 14.63861 17.56089 11.71062 0.002088 0.000233 -0.001875 +P 14.63239 11.71418 0.01653 -0.004604 -0.006319 0.00218 +P 11.71612 17.55073 14.64179 -0.003492 -0.000946 0.002488 +P 11.71418 14.63239 0.01653 -0.006319 -0.004604 0.00218 +P 17.55741 14.64329 5.85788 4.0e-5 0.001109 -0.000216 +P 14.64329 17.55741 5.85788 0.001109 4.0e-5 -0.000216 +P 0.01055 5.84516 14.64179 0.000946 0.003492 0.002488 +P 14.64265 5.84424 17.54968 -5.1e-5 0.003429 -0.000542 +P 0.00579 11.71684 2.92523 0.001265 -0.002187 -0.004986 +P 5.84516 0.01055 14.64179 0.003492 0.000946 0.002488 +P 5.84424 14.64265 17.54968 0.003429 -5.1e-5 -0.000542 +P 11.71684 0.00579 2.92523 -0.002187 0.001265 -0.004986 +P 0.00038 2.92267 11.71062 -0.000233 -0.002088 -0.001875 +P 11.71703 2.91863 17.54968 -0.003429 5.1e-5 -0.000542 +P 17.55549 5.84443 2.92523 -0.001265 0.002187 -0.004986 +P 2.92267 0.00038 11.71062 -0.002088 -0.000233 -0.001875 +P 0.00386 2.91799 5.85788 -4.0e-5 -0.001109 -0.000216 +P 2.91863 11.71703 17.54968 5.1e-5 -0.003429 -0.000542 +P 5.84443 17.55549 2.92523 0.002187 -0.001265 -0.004986 +P 2.91799 0.00386 5.85788 -0.001109 -4.0e-5 -0.000216 +P 5.8471 2.92889 0.01653 0.006319 0.004604 0.00218 +P 2.92889 5.8471 0.01653 0.004604 0.006319 0.00218 +P 0.0 0.0 8.78284 0.0 0.0 -0.000904 +P 0.0 8.78064 17.53675 0.0 0.0 -0.005028 +P 8.78064 0.0 17.53675 0.0 0.0 -0.005028 +P 0.0 0.0 14.63487 0.0 0.0 0.002364 +P 17.55904 14.63788 0.00263 -0.001194 -0.001821 0.000882 +P 14.63788 17.55904 0.00263 -0.001821 -0.001194 0.000882 +P 0.0 0.0 2.92994 0.0 0.0 0.000837 +P 0.00224 2.92339 0.00263 0.001194 0.001821 0.000882 +P 2.92339 0.00224 0.00263 0.001821 0.001194 0.000882 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.73789306 stress="-4.9472 -0.06472 0.0 -0.06472 -4.9472 0.0 0.0 0.0 -5.09417" pbc="T T T" +In 8.78064 8.78064 9.06874 -0.0 -0.0 -0.021169 +In 10.41546 10.41546 10.35211 0.095791 0.095791 0.140966 +In 10.5468 7.01447 7.09772 0.004998 -0.004998 -0.020934 +In 7.01447 10.5468 7.09772 -0.004998 0.004998 -0.020934 +In 7.14581 7.14581 10.35211 -0.095791 -0.095791 0.140966 +In 13.20318 10.23132 7.3178 0.005488 -0.006482 -0.006007 +In 13.20495 7.35838 10.29152 -0.002757 -0.011769 -0.010705 +In 10.23132 13.20318 7.3178 -0.006482 0.005488 -0.006007 +In 10.23821 7.32306 13.17728 -0.007393 0.007393 -0.002344 +In 7.35838 13.20495 10.29152 -0.011769 -0.002757 -0.010705 +In 7.32306 10.23821 13.17728 0.007393 -0.007393 -0.002344 +In 10.18794 10.18794 4.48732 -0.006032 -0.006032 0.017795 +In 10.20289 4.35632 10.29152 0.011769 0.002757 -0.010705 +In 4.35632 10.20289 10.29152 0.002757 0.011769 -0.010705 +In 7.37334 7.37334 4.48732 0.006032 0.006032 0.017795 +In 7.32995 4.35809 7.3178 0.006482 -0.005488 -0.006007 +In 4.35809 7.32995 7.3178 -0.005488 0.006482 -0.006007 +In 13.21075 13.21075 10.24002 0.006179 0.006179 0.006785 +In 13.21145 10.26002 13.22464 0.000723 0.002965 0.000921 +In 10.26002 13.21145 13.22464 0.002965 0.000723 0.000921 +In 13.2932 7.28438 4.29377 -0.003123 -0.005191 0.005115 +In 13.2043 4.35697 7.32542 -0.005492 0.005492 -0.003081 +In 7.28438 13.2932 4.29377 -0.005191 -0.003123 0.005115 +In 4.35697 13.2043 7.32542 0.005492 -0.005492 -0.003081 +In 7.30126 4.34983 13.22464 -0.002965 -0.000723 0.000921 +In 4.34983 7.30126 13.22464 -0.000723 -0.002965 0.000921 +In 10.27689 4.26808 4.29377 0.005191 0.003123 0.005115 +In 4.26808 10.27689 4.29377 0.003123 0.005191 0.005115 +In 4.35052 4.35052 10.24002 -0.006179 -0.006179 0.006785 +In 16.10703 10.25246 10.26203 -0.000813 -0.00148 -0.000499 +In 10.25246 16.10703 10.26203 -0.00148 -0.000813 -0.000499 +In 10.24601 10.24601 16.11099 -0.000947 -0.000947 0.000683 +In 16.10616 7.31144 7.31797 0.000144 -2.6e-5 -0.000632 +In 13.16105 13.16105 4.38577 -0.000395 -0.000395 -0.001737 +In 13.169 4.39227 13.18414 0.001263 -0.001263 0.000327 +In 7.31144 16.10616 7.31797 -2.6e-5 0.000144 -0.000632 +In 7.31527 7.31527 16.11099 0.000947 0.000947 0.000683 +In 4.39227 13.169 13.18414 -0.001263 0.001263 0.000327 +In 10.25047 7.31081 1.47109 -2.4e-5 2.4e-5 0.001662 +In 7.31081 10.25047 1.47109 2.4e-5 -2.4e-5 0.001662 +In 10.24984 1.45512 7.31797 2.6e-5 -0.000144 -0.000632 +In 7.30882 1.45425 10.26203 0.00148 0.000813 -0.000499 +In 1.45512 10.24984 7.31797 -0.000144 2.6e-5 -0.000632 +In 1.45425 7.30882 10.26203 0.000813 0.00148 -0.000499 +In 4.40023 4.40023 4.38577 0.000395 0.000395 -0.001737 +In 16.09981 13.17247 7.31422 0.00187 -0.000479 0.000898 +In 13.17247 16.09981 7.31422 -0.000479 0.00187 0.000898 +In 16.1082 7.31485 13.19143 -0.00106 -0.000131 -0.000697 +In 13.17103 7.31727 16.10729 -0.002323 0.001633 -0.000276 +In 7.31485 16.1082 13.19143 -0.000131 -0.00106 -0.000697 +In 7.31727 13.17103 16.10729 0.001633 -0.002323 -0.000276 +In 16.10753 10.24824 4.3837 0.001012 -0.001931 -0.000683 +In 16.1028 4.39212 10.25366 -6.3e-5 -0.001909 -0.000801 +In 10.24824 16.10753 4.3837 -0.001931 0.001012 -0.000683 +In 10.24401 4.39025 16.10729 -0.001633 0.002323 -0.000276 +In 4.39212 16.1028 10.25366 -0.001909 -6.3e-5 -0.000801 +In 4.39025 10.24401 16.10729 0.002323 -0.001633 -0.000276 +In 13.15388 10.25978 1.47875 -0.002567 -0.000107 0.004042 +In 10.25978 13.15388 1.47875 -0.000107 -0.002567 0.004042 +In 13.16915 1.45848 10.25366 0.001909 6.3e-5 -0.000801 +In 10.24642 1.45308 13.19143 0.000131 0.00106 -0.000697 +In 1.45848 13.16915 10.25366 6.3e-5 0.001909 -0.000801 +In 1.45308 10.24642 13.19143 0.00106 0.000131 -0.000697 +In 7.3015 4.40739 1.47875 0.000107 0.002567 0.004042 +In 7.31304 1.45375 4.3837 0.001931 -0.001012 -0.000683 +In 4.40739 7.3015 1.47875 0.002567 0.000107 0.004042 +In 4.38881 1.46146 7.31422 0.000479 -0.00187 0.000898 +In 1.45375 7.31304 4.3837 -0.001012 0.001931 -0.000683 +In 1.46146 4.38881 7.31422 -0.00187 0.000479 0.000898 +In 16.09911 13.17935 13.17363 -0.002225 -0.00168 0.002711 +In 13.17935 16.09911 13.17363 -0.00168 -0.002225 0.002711 +In 13.18297 13.18297 16.11489 -0.003348 -0.003348 -0.000728 +In 16.10909 4.36912 4.38922 -0.00191 0.003096 -0.001867 +In 4.36912 16.10909 4.38922 0.003096 -0.00191 -0.001867 +In 4.3783 4.3783 16.11489 0.003348 0.003348 -0.000728 +In 13.18305 4.37822 1.44548 -0.001313 0.001313 0.004049 +In 13.19216 1.45218 4.38922 -0.003096 0.00191 -0.001867 +In 4.37822 13.18305 1.44548 0.001313 -0.001313 0.004049 +In 1.45218 13.19216 4.38922 0.00191 -0.003096 -0.001867 +In 4.38192 1.46217 13.17363 0.00168 0.002225 0.002711 +In 1.46217 4.38192 13.17363 0.002225 0.00168 0.002711 +In 16.1082 16.1082 10.24759 -0.000819 -0.000819 0.002471 +In 16.09414 10.25527 16.11184 -0.003247 0.00099 -0.001636 +In 10.25527 16.09414 16.11184 0.00099 -0.003247 -0.001636 +In 16.12697 7.30435 1.42746 -0.001927 -0.000574 0.002233 +In 16.10491 1.45636 7.31865 -0.000714 0.000714 -0.000736 +In 7.30435 16.12697 1.42746 -0.000574 -0.001927 0.002233 +In 1.45636 16.10491 7.31865 0.000714 -0.000714 -0.000736 +In 7.306 1.46714 16.11184 -0.00099 0.003247 -0.001636 +In 1.46714 7.306 16.11184 0.003247 -0.00099 -0.001636 +In 10.25692 1.43431 1.42746 0.000574 0.001927 0.002233 +In 1.43431 10.25692 1.42746 0.001927 0.000574 0.002233 +In 1.45308 1.45308 10.24759 0.000819 0.000819 0.002471 +In 16.09808 16.09808 4.3918 -0.000103 -0.000103 -0.002332 +In 16.10414 4.38069 16.09381 0.000629 0.001189 0.002442 +In 16.09741 13.17874 1.4713 -0.000885 -0.002369 -0.002263 +In 4.38069 16.10414 16.09381 0.001189 0.000629 0.002442 +In 13.17874 16.09741 1.4713 -0.002369 -0.000885 -0.002263 +In 16.09937 1.46191 13.17165 0.000673 -0.000673 0.002908 +In 13.18058 1.45713 16.09381 -0.001189 -0.000629 0.002442 +In 1.46191 16.09937 13.17165 -0.000673 0.000673 0.002908 +In 1.45713 13.18058 16.09381 -0.000629 -0.001189 0.002442 +In 4.38253 1.46387 1.4713 0.002369 0.000885 -0.002263 +In 1.46387 4.38253 1.4713 0.000885 0.002369 -0.002263 +In 1.4632 1.4632 4.3918 0.000103 0.000103 -0.002332 +In 16.10014 16.10014 16.09969 -0.00024 -0.00024 0.000896 +In 16.10182 1.45945 1.46306 -6.6e-5 6.6e-5 -0.000138 +In 1.45945 16.10182 1.46306 6.6e-5 -6.6e-5 -0.000138 +In 1.46114 1.46114 16.09969 0.00024 0.00024 0.000896 +P 8.78064 8.78064 6.67495 -0.0 -0.0 -0.187922 +P 11.77416 11.77416 8.74742 0.028188 0.028188 -0.025374 +P 11.7532 8.80665 11.77216 0.011031 -0.011673 0.007225 +P 8.80665 11.7532 11.77216 -0.011673 0.011031 0.007225 +P 11.87553 8.73165 5.76641 -0.0013 -0.004626 0.000599 +P 11.7678 5.79347 8.87967 -0.004809 0.004809 -0.02035 +P 8.73165 11.87553 5.76641 -0.004626 -0.0013 0.000599 +P 8.75462 5.80807 11.77216 0.011673 -0.011031 0.007225 +P 5.79347 11.7678 8.87967 0.004809 -0.004809 -0.02035 +P 5.80807 8.75462 11.77216 -0.011031 0.011673 0.007225 +P 8.82963 5.68575 5.76641 0.004626 0.0013 0.000599 +P 5.68575 8.82963 5.76641 0.0013 0.004626 0.000599 +P 5.78711 5.78711 8.74742 -0.028188 -0.028188 -0.025374 +P 14.65758 8.78155 8.7934 -0.001717 -0.000931 0.003253 +P 8.78155 14.65758 8.7934 -0.000931 -0.001717 0.003253 +P 8.78064 8.78064 14.64748 -0.0 -0.0 -0.003276 +P 8.78064 8.78064 2.91871 -0.0 -0.0 0.001079 +P 8.77972 2.9037 8.7934 0.000931 0.001717 0.003253 +P 2.9037 8.77972 8.7934 0.001717 0.000931 0.003253 +P 14.636 11.71698 11.71421 -0.001492 -0.001282 -0.000523 +P 11.71698 14.636 11.71421 -0.001282 -0.001492 -0.000523 +P 11.71779 11.71779 14.6609 -0.003224 -0.003224 -0.002592 +P 14.64332 11.7097 5.84711 0.001584 0.004332 0.000115 +P 11.7097 14.64332 5.84711 0.004332 0.001584 0.000115 +P 14.64453 5.85127 11.72715 -0.001485 -0.000206 0.002704 +P 11.70375 5.85752 14.64085 -0.001886 0.001886 -0.007146 +P 5.85127 14.64453 11.72715 -0.000206 -0.001485 0.002704 +P 5.85752 11.70375 14.64085 0.001886 -0.001886 -0.007146 +P 14.65617 5.83153 5.85723 0.001602 -0.001737 0.001035 +P 11.67443 11.67443 2.97715 -0.001333 -0.001333 0.002321 +P 11.71001 2.91674 11.72715 0.000206 0.001485 0.002704 +P 5.83153 14.65617 5.85723 -0.001737 0.001602 0.001035 +P 5.84349 5.84349 14.6609 0.003224 0.003224 -0.002592 +P 2.91674 11.71001 11.72715 0.001485 0.000206 0.002704 +P 11.7287 5.83258 2.91258 0.000117 -0.000117 0.000213 +P 11.72974 2.90511 5.85723 0.001737 -0.001602 0.001035 +P 5.83258 11.7287 2.91258 -0.000117 0.000117 0.000213 +P 2.90511 11.72974 5.85723 -0.001602 0.001737 0.001035 +P 5.84429 2.92528 11.71421 0.001282 0.001492 -0.000523 +P 2.92528 5.84429 11.71421 0.001492 0.001282 -0.000523 +P 5.88684 5.88684 2.97715 0.001333 0.001333 0.002321 +P 5.85157 2.91796 5.84711 -0.004332 -0.001584 0.000115 +P 2.91796 5.85157 5.84711 -0.001584 -0.004332 0.000115 +P 14.66084 14.66084 8.77221 -0.00195 -0.00195 0.0001 +P 14.65484 8.77475 14.66305 -0.003225 -9.4e-5 -0.003637 +P 8.77475 14.65484 14.66305 -9.4e-5 -0.003225 -0.003637 +P 14.69467 8.79657 2.86294 -0.003115 -0.001754 0.003605 +P 14.65251 2.90877 8.7986 -0.001833 0.001833 -0.000918 +P 8.79657 14.69467 2.86294 -0.001754 -0.003115 0.003605 +P 8.78652 2.90644 14.66305 9.4e-5 0.003225 -0.003637 +P 2.90877 14.65251 8.7986 0.001833 -0.001833 -0.000918 +P 2.90644 8.78652 14.66305 0.003225 9.4e-5 -0.003637 +P 8.76471 2.8666 2.86294 0.001754 0.003115 0.003605 +P 2.8666 8.76471 2.86294 0.003115 0.001754 0.003605 +P 2.90044 2.90044 8.77221 0.00195 0.00195 0.0001 +P 17.55886 11.7116 8.78563 -0.000338 7.8e-5 0.002287 +P 0.0 8.78064 11.72309 -0.0 -0.0 0.001047 +P 11.7116 17.55886 8.78563 7.8e-5 -0.000338 0.002287 +P 8.78064 0.0 11.72309 -0.0 -0.0 0.001047 +P 11.71032 8.78046 0.00984 -0.000806 0.000144 -0.000872 +P 8.78046 11.71032 0.00984 0.000144 -0.000806 -0.000872 +P 0.0 8.78064 5.85288 -0.0 -0.0 0.00175 +P 0.00241 5.84967 8.78563 0.000338 -7.8e-5 0.002287 +P 8.78064 0.0 5.85288 -0.0 -0.0 0.00175 +P 5.84967 0.00241 8.78563 -7.8e-5 0.000338 0.002287 +P 8.78081 5.85096 0.00984 -0.000144 0.000806 -0.000872 +P 5.85096 8.78081 0.00984 0.000806 -0.000144 -0.000872 +P 14.63818 14.63818 14.63844 -0.002285 -0.002285 0.002116 +P 14.63285 14.63285 2.93686 -0.00138 -0.00138 -0.001283 +P 14.63825 2.92303 14.63261 -0.000637 0.000637 0.001701 +P 2.92303 14.63825 14.63261 0.000637 -0.000637 0.001701 +P 14.63925 2.92203 2.92231 0.000145 -0.000145 -0.000894 +P 2.92203 14.63925 2.92231 -0.000145 0.000145 -0.000894 +P 2.9231 2.9231 14.63844 0.002285 0.002285 0.002116 +P 2.92843 2.92843 2.93686 0.00138 0.00138 -0.001283 +P 17.5609 14.63871 11.71053 -0.000666 -0.001212 0.002479 +P 17.55068 11.71595 14.64191 8.0e-6 -0.000794 -0.000806 +P 14.63871 17.5609 11.71053 -0.001212 -0.000666 0.002479 +P 14.63217 11.71387 0.01663 -0.004132 -0.002943 -0.000294 +P 11.71595 17.55068 14.64191 -0.000794 8.0e-6 -0.000806 +P 11.71387 14.63217 0.01663 -0.002943 -0.004132 -0.000294 +P 17.55741 14.64334 5.85787 0.000601 -0.001006 -0.001782 +P 14.64334 17.55741 5.85787 -0.001006 0.000601 -0.001782 +P 0.01059 5.84532 14.64191 -8.0e-6 0.000794 -0.000806 +P 14.64264 5.84441 17.54965 -0.002728 -0.000116 -0.001093 +P 0.00585 11.71673 2.92499 -0.000828 5.2e-5 -0.001639 +P 5.84532 0.01059 14.64191 0.000794 -8.0e-6 -0.000806 +P 5.84441 14.64264 17.54965 -0.000116 -0.002728 -0.001093 +P 11.71673 0.00585 2.92499 5.2e-5 -0.000828 -0.001639 +P 0.00037 2.92257 11.71053 0.000666 0.001212 0.002479 +P 11.71687 2.91863 17.54965 0.000116 0.002728 -0.001093 +P 17.55543 5.84454 2.92499 0.000828 -5.2e-5 -0.001639 +P 2.92257 0.00037 11.71053 0.001212 0.000666 0.002479 +P 0.00386 2.91793 5.85787 -0.000601 0.001006 -0.001782 +P 2.91863 11.71687 17.54965 0.002728 0.000116 -0.001093 +P 5.84454 17.55543 2.92499 -5.2e-5 0.000828 -0.001639 +P 2.91793 0.00386 5.85787 0.001006 -0.000601 -0.001782 +P 5.8474 2.92911 0.01663 0.002943 0.004132 -0.000294 +P 2.92911 5.8474 0.01663 0.004132 0.002943 -0.000294 +P 0.0 0.0 8.7828 -0.0 -0.0 0.001459 +P 0.0 8.78064 17.5365 -0.0 -0.0 -0.002462 +P 8.78064 0.0 17.5365 -0.0 -0.0 -0.002462 +P 0.0 0.0 14.63498 -0.0 -0.0 0.002211 +P 17.55898 14.63779 0.00267 -0.000687 -0.000385 2.0e-6 +P 14.63779 17.55898 0.00267 -0.000385 -0.000687 2.0e-6 +P 0.0 0.0 2.92998 -0.0 -0.0 -0.001684 +P 0.00229 2.92348 0.00267 0.000687 0.000385 2.0e-6 +P 2.92348 0.00229 0.00267 0.000385 0.000687 2.0e-6 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.73959974 stress="-4.97173 -0.12209 0.0 -0.12209 -4.97173 0.0 0.0 0.0 -5.0438" pbc="T T T" +In 8.78064 8.78064 9.06052 0.0 0.0 0.143883 +In 10.4204 10.4204 10.3564 0.028751 0.028751 0.098662 +In 10.54666 7.01461 7.09755 0.009452 -0.009452 -0.023945 +In 7.01461 10.54666 7.09755 -0.009452 0.009452 -0.023945 +In 7.14088 7.14088 10.3564 -0.028751 -0.028751 0.098662 +In 13.20328 10.23141 7.31781 0.005303 -0.010214 -0.008048 +In 13.20492 7.35818 10.29148 -0.003099 -0.011396 -0.013161 +In 10.23141 13.20328 7.31781 -0.010214 0.005303 -0.008048 +In 10.23821 7.32306 13.17718 -0.009657 0.009657 -0.001252 +In 7.35818 13.20492 10.29148 -0.011396 -0.003099 -0.013161 +In 7.32306 10.23821 13.17718 0.009657 -0.009657 -0.001252 +In 10.18789 10.18789 4.4876 -0.007044 -0.007044 0.017477 +In 10.20309 4.35635 10.29148 0.011396 0.003099 -0.013161 +In 4.35635 10.20309 10.29148 0.003099 0.011396 -0.013161 +In 7.37338 7.37338 4.4876 0.007044 0.007044 0.017477 +In 7.32987 4.358 7.31781 0.010214 -0.005303 -0.008048 +In 4.358 7.32987 7.31781 -0.005303 0.010214 -0.008048 +In 13.21084 13.21084 10.24038 0.006331 0.006331 0.001488 +In 13.21143 10.2603 13.2246 0.001436 -0.002036 0.002225 +In 10.2603 13.21143 13.2246 -0.002036 0.001436 0.002225 +In 13.29331 7.28396 4.29363 -0.006435 0.002125 0.009691 +In 13.20411 4.35717 7.32536 -0.003062 0.003062 -0.002645 +In 7.28396 13.29331 4.29363 0.002125 -0.006435 0.009691 +In 4.35717 13.20411 7.32536 0.003062 -0.003062 -0.002645 +In 7.30097 4.34985 13.2246 0.002036 -0.001436 0.002225 +In 4.34985 7.30097 13.2246 -0.001436 0.002036 0.002225 +In 10.27732 4.26797 4.29363 -0.002125 0.006435 0.009691 +In 4.26797 10.27732 4.29363 0.006435 -0.002125 0.009691 +In 4.35043 4.35043 10.24038 -0.006331 -0.006331 0.001488 +In 16.107 10.25248 10.26206 -0.000403 -0.002458 -0.001317 +In 10.25248 16.107 10.26206 -0.002458 -0.000403 -0.001317 +In 10.24602 10.24602 16.11095 -0.001524 -0.001524 0.001685 +In 16.10617 7.31144 7.31797 -0.000109 -0.000206 -0.000807 +In 13.16108 13.16108 4.3858 -0.001156 -0.001156 -0.002783 +In 13.16902 4.39225 13.18411 0.00127 -0.00127 0.000979 +In 7.31144 16.10617 7.31797 -0.000206 -0.000109 -0.000807 +In 7.31525 7.31525 16.11095 0.001524 0.001524 0.001685 +In 4.39225 13.16902 13.18411 -0.00127 0.00127 0.000979 +In 10.25054 7.31074 1.47106 -0.001533 0.001533 0.002763 +In 7.31074 10.25054 1.47106 0.001533 -0.001533 0.002763 +In 10.24983 1.45511 7.31797 0.000206 0.000109 -0.000807 +In 7.30879 1.45428 10.26206 0.002458 0.000403 -0.001317 +In 1.45511 10.24983 7.31797 0.000109 0.000206 -0.000807 +In 1.45428 7.30879 10.26206 0.000403 0.002458 -0.001317 +In 4.4002 4.4002 4.3858 0.001156 0.001156 -0.002783 +In 16.09985 13.17243 7.31428 0.00176 0.000104 -6.4e-5 +In 13.17243 16.09985 7.31428 0.000104 0.00176 -6.4e-5 +In 16.10816 7.31481 13.19137 -0.000648 0.000728 0.00035 +In 13.17098 7.31722 16.10725 -0.002068 0.003014 0.000438 +In 7.31481 16.10816 13.19137 0.000728 -0.000648 0.00035 +In 7.31722 13.17098 16.10725 0.003014 -0.002068 0.000438 +In 16.10755 10.24824 4.38371 0.000842 -0.002545 -0.00112 +In 16.10281 4.3921 10.25367 -0.000292 -0.002021 -0.00123 +In 10.24824 16.10755 4.38371 -0.002545 0.000842 -0.00112 +In 10.24405 4.39029 16.10725 -0.003014 0.002068 0.000438 +In 4.3921 16.10281 10.25367 -0.002021 -0.000292 -0.00123 +In 4.39029 10.24405 16.10725 0.002068 -0.003014 0.000438 +In 13.15387 10.25977 1.47878 -0.003032 -0.000145 0.004633 +In 10.25977 13.15387 1.47878 -0.000145 -0.003032 0.004633 +In 13.16918 1.45847 10.25367 0.002021 0.000292 -0.00123 +In 10.24647 1.45312 13.19137 -0.000728 0.000648 0.00035 +In 1.45847 13.16918 10.25367 0.000292 0.002021 -0.00123 +In 1.45312 10.24647 13.19137 0.000648 -0.000728 0.00035 +In 7.3015 4.40741 1.47878 0.000145 0.003032 0.004633 +In 7.31304 1.45372 4.38371 0.002545 -0.000842 -0.00112 +In 4.40741 7.3015 1.47878 0.003032 0.000145 0.004633 +In 4.38884 1.46143 7.31428 -0.000104 -0.00176 -6.4e-5 +In 1.45372 7.31304 4.38371 -0.000842 0.002545 -0.00112 +In 1.46143 4.38884 7.31428 -0.00176 -0.000104 -6.4e-5 +In 16.09902 13.17929 13.17365 -0.001004 -0.000843 0.003141 +In 13.17929 16.09902 13.17365 -0.000843 -0.001004 0.003141 +In 13.18291 13.18291 16.11479 -0.003 -0.003 0.001067 +In 16.10903 4.36918 4.38913 -0.001311 0.002687 -0.000484 +In 4.36918 16.10903 4.38913 0.002687 -0.001311 -0.000484 +In 4.37837 4.37837 16.11479 0.003 0.003 0.001067 +In 13.18304 4.37823 1.44557 -0.001571 0.001571 0.003409 +In 13.19209 1.45224 4.38913 -0.002687 0.001311 -0.000484 +In 4.37823 13.18304 1.44557 0.001571 -0.001571 0.003409 +In 1.45224 13.19209 4.38913 0.001311 -0.002687 -0.000484 +In 4.38199 1.46226 13.17365 0.000843 0.001004 0.003141 +In 1.46226 4.38199 13.17365 0.001004 0.000843 0.003141 +In 16.10819 16.10819 10.24776 -0.000913 -0.000913 -0.000265 +In 16.09409 10.25539 16.11178 -0.003414 -0.001053 -0.000974 +In 10.25539 16.09409 16.11178 -0.001053 -0.003414 -0.000974 +In 16.12696 7.30415 1.4275 -0.002432 0.003427 0.002085 +In 16.10488 1.45639 7.31864 -0.000293 0.000293 -0.00074 +In 7.30415 16.12696 1.4275 0.003427 -0.002432 0.002085 +In 1.45639 16.10488 7.31864 0.000293 -0.000293 -0.00074 +In 7.30589 1.46718 16.11178 0.001053 0.003414 -0.000974 +In 1.46718 7.30589 16.11178 0.003414 0.001053 -0.000974 +In 10.25713 1.43431 1.4275 -0.003427 0.002432 0.002085 +In 1.43431 10.25713 1.4275 0.002432 -0.003427 0.002085 +In 1.45309 1.45309 10.24776 0.000913 0.000913 -0.000265 +In 16.0981 16.0981 4.39173 -0.0006 -0.0006 -0.001733 +In 16.10416 4.38071 16.09386 0.000482 0.001311 0.002224 +In 16.09744 13.1787 1.47125 -0.001962 -0.002301 -0.001934 +In 4.38071 16.10416 16.09386 0.001311 0.000482 0.002224 +In 13.1787 16.09744 1.47125 -0.002301 -0.001962 -0.001934 +In 16.09939 1.46188 13.1717 0.000268 -0.000268 0.002765 +In 13.18057 1.45712 16.09386 -0.001311 -0.000482 0.002224 +In 1.46188 16.09939 13.1717 -0.000268 0.000268 0.002765 +In 1.45712 13.18057 16.09386 -0.000482 -0.001311 0.002224 +In 4.38257 1.46383 1.47125 0.002301 0.001962 -0.001934 +In 1.46383 4.38257 1.47125 0.001962 0.002301 -0.001934 +In 1.46317 1.46317 4.39173 0.0006 0.0006 -0.001733 +In 16.10014 16.10014 16.09968 -0.000408 -0.000408 0.001365 +In 16.10182 1.45946 1.46305 -2.5e-5 2.5e-5 4.4e-5 +In 1.45946 16.10182 1.46305 2.5e-5 -2.5e-5 4.4e-5 +In 1.46113 1.46113 16.09968 0.000408 0.000408 0.001365 +P 8.78064 8.78064 6.67562 0.0 0.0 -0.266445 +P 11.77391 11.77391 8.74733 0.04185 0.04185 -0.031585 +P 11.75294 8.80667 11.77188 0.019801 -0.015592 0.015076 +P 8.80667 11.75294 11.77188 -0.015592 0.019801 0.015076 +P 11.87511 8.73176 5.76666 0.007039 -0.008431 -0.004311 +P 11.76774 5.79353 8.87915 -0.004953 0.004953 -0.015926 +P 8.73176 11.87511 5.76666 -0.008431 0.007039 -0.004311 +P 8.75461 5.80834 11.77188 0.015592 -0.019801 0.015076 +P 5.79353 11.76774 8.87915 0.004953 -0.004953 -0.015926 +P 5.80834 8.75461 11.77188 -0.019801 0.015592 0.015076 +P 8.82951 5.68616 5.76666 0.008431 -0.007039 -0.004311 +P 5.68616 8.82951 5.76666 -0.007039 0.008431 -0.004311 +P 5.78736 5.78736 8.74733 -0.04185 -0.04185 -0.031585 +P 14.65755 8.78152 8.79341 -0.001619 -0.000436 0.004181 +P 8.78152 14.65755 8.79341 -0.000436 -0.001619 0.004181 +P 8.78064 8.78064 14.64747 0.0 0.0 -0.004062 +P 8.78064 8.78064 2.91875 0.0 0.0 0.000469 +P 8.77976 2.90373 8.79341 0.000436 0.001619 0.004181 +P 2.90373 8.77976 8.79341 0.001619 0.000436 0.004181 +P 14.63595 11.71697 11.7142 -0.000965 -0.001368 -0.000418 +P 11.71697 14.63595 11.7142 -0.001368 -0.000965 -0.000418 +P 11.71773 11.71773 14.66087 -0.003045 -0.003045 -0.002806 +P 14.64336 11.70975 5.84704 0.001252 0.004775 0.001517 +P 11.70975 14.64336 5.84704 0.004775 0.001252 0.001517 +P 14.64454 5.85128 11.72722 -0.002003 -0.000547 0.002162 +P 11.70372 5.85756 14.64083 -0.001751 0.001751 -0.009031 +P 5.85128 14.64454 11.72722 -0.000547 -0.002003 0.002162 +P 5.85756 11.70372 14.64083 0.001751 -0.001751 -0.009031 +P 14.65612 5.83156 5.85723 0.00315 -0.002953 0.001356 +P 11.67441 11.67441 2.97716 -0.001257 -0.001257 0.002739 +P 11.70999 2.91674 11.72722 0.000547 0.002003 0.002162 +P 5.83156 14.65612 5.85723 -0.002953 0.00315 0.001356 +P 5.84354 5.84354 14.66087 0.003045 0.003045 -0.002806 +P 2.91674 11.70999 11.72722 0.002003 0.000547 0.002162 +P 11.72866 5.83261 2.91269 0.000894 -0.000894 -0.002058 +P 11.72971 2.90516 5.85723 0.002953 -0.00315 0.001356 +P 5.83261 11.72866 2.91269 -0.000894 0.000894 -0.002058 +P 2.90516 11.72971 5.85723 -0.00315 0.002953 0.001356 +P 5.84431 2.92533 11.7142 0.001368 0.000965 -0.000418 +P 2.92533 5.84431 11.7142 0.000965 0.001368 -0.000418 +P 5.88686 5.88686 2.97716 0.001257 0.001257 0.002739 +P 5.85153 2.91792 5.84704 -0.004775 -0.001252 0.001517 +P 2.91792 5.85153 5.84704 -0.001252 -0.004775 0.001517 +P 14.66078 14.66078 8.77211 -0.001267 -0.001267 0.002155 +P 14.65479 8.77469 14.66302 -0.003147 0.001271 -0.004029 +P 8.77469 14.65479 14.66302 0.001271 -0.003147 -0.004029 +P 14.69454 8.79664 2.86307 -0.001354 -0.003807 0.001944 +P 14.65256 2.90872 8.79864 -0.003435 0.003435 -0.001987 +P 8.79664 14.69454 2.86307 -0.003807 -0.001354 0.001944 +P 8.78659 2.90649 14.66302 -0.001271 0.003147 -0.004029 +P 2.90872 14.65256 8.79864 0.003435 -0.003435 -0.001987 +P 2.90649 8.78659 14.66302 0.003147 -0.001271 -0.004029 +P 8.76464 2.86673 2.86307 0.003807 0.001354 0.001944 +P 2.86673 8.76464 2.86307 0.001354 0.003807 0.001944 +P 2.9005 2.9005 8.77211 0.001267 0.001267 0.002155 +P 17.55884 11.71163 8.78563 5.4e-5 -0.00044 0.002866 +P 0.0 8.78064 11.72312 0.0 0.0 0.000854 +P 11.71163 17.55884 8.78563 -0.00044 5.4e-5 0.002866 +P 8.78064 0.0 11.72312 0.0 0.0 0.000854 +P 11.71027 8.78048 0.00986 -0.000126 -0.000254 -0.001692 +P 8.78048 11.71027 0.00986 -0.000254 -0.000126 -0.001692 +P 0.0 8.78064 5.85291 0.0 0.0 0.001678 +P 0.00244 5.84965 8.78563 -5.4e-5 0.00044 0.002866 +P 8.78064 0.0 5.85291 0.0 0.0 0.001678 +P 5.84965 0.00244 8.78563 0.00044 -5.4e-5 0.002866 +P 8.78079 5.851 0.00986 0.000254 0.000126 -0.001692 +P 5.851 8.78079 0.00986 0.000126 0.000254 -0.001692 +P 14.63814 14.63814 14.6385 -0.002212 -0.002212 0.001438 +P 14.63279 14.63279 2.93688 -0.000627 -0.000627 -0.002052 +P 14.63823 2.92305 14.63264 -0.000404 0.000404 0.001716 +P 2.92305 14.63823 14.63264 0.000404 -0.000404 0.001716 +P 14.63924 2.92203 2.92232 0.000222 -0.000222 -0.001365 +P 2.92203 14.63924 2.92232 -0.000222 0.000222 -0.001365 +P 2.92314 2.92314 14.6385 0.002212 0.002212 0.001438 +P 2.92849 2.92849 2.93688 0.000627 0.000627 -0.002052 +P 17.56091 14.63874 11.7105 -0.000941 -0.002214 0.003819 +P 17.55067 11.7159 14.64195 0.000297 3.5e-5 -0.00181 +P 14.63874 17.56091 11.7105 -0.002214 -0.000941 0.003819 +P 14.6321 11.71378 0.01667 -0.003979 -0.001908 -0.00105 +P 11.7159 17.55067 14.64195 3.5e-5 0.000297 -0.00181 +P 11.71378 14.6321 0.01667 -0.001908 -0.003979 -0.00105 +P 17.55741 14.64336 5.85787 0.000768 -0.001641 -0.002265 +P 14.64336 17.55741 5.85787 -0.001641 0.000768 -0.002265 +P 0.0106 5.84538 14.64195 -0.000297 -3.5e-5 -0.00181 +P 14.64264 5.84446 17.54964 -0.003541 -0.001206 -0.001261 +P 0.00587 11.7167 2.92492 -0.001461 0.000746 -0.000625 +P 5.84538 0.0106 14.64195 -3.5e-5 -0.000297 -0.00181 +P 5.84446 14.64264 17.54964 -0.001206 -0.003541 -0.001261 +P 11.7167 0.00587 2.92492 0.000746 -0.001461 -0.000625 +P 0.00037 2.92254 11.7105 0.000941 0.002214 0.003819 +P 11.71682 2.91863 17.54964 0.001206 0.003541 -0.001261 +P 17.55541 5.84457 2.92492 0.001461 -0.000746 -0.000625 +P 2.92254 0.00037 11.7105 0.002214 0.000941 0.003819 +P 0.00386 2.91792 5.85787 -0.000768 0.001641 -0.002265 +P 2.91863 11.71682 17.54964 0.003541 0.001206 -0.001261 +P 5.84457 17.55541 2.92492 -0.000746 0.001461 -0.000625 +P 2.91792 0.00386 5.85787 0.001641 -0.000768 -0.002265 +P 5.8475 2.92918 0.01667 0.001908 0.003979 -0.00105 +P 2.92918 5.8475 0.01667 0.003979 0.001908 -0.00105 +P 0.0 0.0 8.78279 0.0 0.0 0.002194 +P 0.0 8.78064 17.53643 0.0 0.0 -0.001676 +P 8.78064 0.0 17.53643 0.0 0.0 -0.001676 +P 0.0 0.0 14.63502 0.0 0.0 0.002181 +P 17.55896 14.63777 0.00269 -0.000532 5.7e-5 -0.000263 +P 14.63777 17.55896 0.00269 5.7e-5 -0.000532 -0.000263 +P 0.0 0.0 2.92999 0.0 0.0 -0.002453 +P 0.00231 2.92351 0.00269 0.000532 -5.7e-5 -0.000263 +P 2.92351 0.00231 0.00269 -5.7e-5 0.000532 -0.000263 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74434595 stress="-4.96741 -0.14778 0.0 -0.14778 -4.96741 0.0 0.0 0.0 -5.13941" pbc="T T T" +In 8.78064 8.78064 9.06381 -0.0 0.0 0.025089 +In 10.42431 10.42431 10.36357 0.012501 0.012501 0.031743 +In 10.54708 7.0142 7.09624 -0.011573 0.011573 -0.014111 +In 7.0142 10.54708 7.09624 0.011573 -0.011573 -0.014111 +In 7.13696 7.13696 10.36357 -0.012501 -0.012501 0.031743 +In 13.20359 10.23093 7.3174 0.005822 -0.008693 -0.007206 +In 13.20475 7.3575 10.29079 -0.00052 -0.010434 -0.012582 +In 10.23093 13.20359 7.3174 -0.008693 0.005822 -0.007206 +In 10.23772 7.32356 13.17707 -0.005947 0.005947 0.003093 +In 7.3575 13.20475 10.29079 -0.010434 -0.00052 -0.012582 +In 7.32356 10.23772 13.17707 0.005947 -0.005947 0.003093 +In 10.18751 10.18751 4.48863 -0.004492 -0.004492 0.008731 +In 10.20377 4.35653 10.29079 0.010434 0.00052 -0.012582 +In 4.35653 10.20377 10.29079 0.00052 0.010434 -0.012582 +In 7.37377 7.37377 4.48863 0.004492 0.004492 0.008731 +In 7.33035 4.35768 7.3174 0.008693 -0.005822 -0.007206 +In 4.35768 7.33035 7.3174 -0.005822 0.008693 -0.007206 +In 13.21121 13.21121 10.24063 0.007958 0.007958 0.000404 +In 13.21149 10.26034 13.22469 0.004537 -0.00125 0.004711 +In 10.26034 13.21149 13.22469 -0.00125 0.004537 0.004711 +In 13.29303 7.28386 4.29406 -0.002361 0.001815 0.005747 +In 13.20385 4.35742 7.32519 0.000278 -0.000278 -0.003019 +In 7.28386 13.29303 4.29406 0.001815 -0.002361 0.005747 +In 4.35742 13.20385 7.32519 -0.000278 0.000278 -0.003019 +In 7.30094 4.34979 13.22469 0.00125 -0.004537 0.004711 +In 4.34979 7.30094 13.22469 -0.004537 0.00125 0.004711 +In 10.27742 4.26824 4.29406 -0.001815 0.002361 0.005747 +In 4.26824 10.27742 4.29406 0.002361 -0.001815 0.005747 +In 4.35007 4.35007 10.24063 -0.007958 -0.007958 0.000404 +In 16.10696 10.25237 10.26201 7.8e-5 -0.001739 -0.000141 +In 10.25237 16.10696 10.26201 -0.001739 7.8e-5 -0.000141 +In 10.24595 10.24595 16.11102 -0.001072 -0.001072 0.002005 +In 16.10617 7.31144 7.31792 -0.000137 -0.000232 0.000748 +In 13.16103 13.16103 4.38567 -0.000735 -0.000735 -0.002129 +In 13.1691 4.39218 13.18415 0.001194 -0.001194 0.001662 +In 7.31144 16.10617 7.31792 -0.000232 -0.000137 0.000748 +In 7.31532 7.31532 16.11102 0.001072 0.001072 0.002005 +In 4.39218 13.1691 13.18415 -0.001194 0.001194 0.001662 +In 10.2505 7.31078 1.47119 -0.002383 0.002383 0.001544 +In 7.31078 10.2505 1.47119 0.002383 -0.002383 0.001544 +In 10.24984 1.4551 7.31792 0.000232 0.000137 0.000748 +In 7.30891 1.45431 10.26201 0.001739 -7.8e-5 -0.000141 +In 1.4551 10.24984 7.31792 0.000137 0.000232 0.000748 +In 1.45431 7.30891 10.26201 -7.8e-5 0.001739 -0.000141 +In 4.40024 4.40024 4.38567 0.000735 0.000735 -0.002129 +In 16.09995 13.17242 7.3143 0.001188 0.001194 0.000691 +In 13.17242 16.09995 7.3143 0.001194 0.001188 0.000691 +In 16.10811 7.31482 13.19136 -0.000436 0.001132 0.000552 +In 13.17085 7.31736 16.10725 -0.001991 0.001351 -0.001066 +In 7.31482 16.10811 13.19136 0.001132 -0.000436 0.000552 +In 7.31736 13.17085 16.10725 0.001351 -0.001991 -0.001066 +In 16.10761 10.24811 4.38366 -0.000657 -0.000744 -0.000501 +In 16.1028 4.39198 10.25361 -0.000564 -0.001627 0.000119 +In 10.24811 16.10761 4.38366 -0.000744 -0.000657 -0.000501 +In 10.24392 4.39042 16.10725 -0.001351 0.001991 -0.001066 +In 4.39198 16.1028 10.25361 -0.001627 -0.000564 0.000119 +In 4.39042 10.24392 16.10725 0.001991 -0.001351 -0.001066 +In 13.1537 10.25977 1.47903 -0.002183 -0.000996 0.004054 +In 10.25977 13.1537 1.47903 -0.000996 -0.002183 0.004054 +In 13.16929 1.45848 10.25361 0.001627 0.000564 0.000119 +In 10.24645 1.45317 13.19136 -0.001132 0.000436 0.000552 +In 1.45848 13.16929 10.25361 0.000564 0.001627 0.000119 +In 1.45317 10.24645 13.19136 0.000436 -0.001132 0.000552 +In 7.30151 4.40757 1.47903 0.000996 0.002183 0.004054 +In 7.31317 1.45367 4.38366 0.000744 0.000657 -0.000501 +In 4.40757 7.30151 1.47903 0.002183 0.000996 0.004054 +In 4.38886 1.46132 7.3143 -0.001194 -0.001188 0.000691 +In 1.45367 7.31317 4.38366 0.000657 0.000744 -0.000501 +In 1.46132 4.38886 7.3143 -0.001188 -0.001194 0.000691 +In 16.09892 13.17921 13.17383 -0.000911 -0.000778 0.002295 +In 13.17921 16.09892 13.17383 -0.000778 -0.000911 0.002295 +In 13.18272 13.18272 16.11479 -0.002568 -0.002568 0.000986 +In 16.10894 4.36935 4.38905 -2.3e-5 0.000995 -0.001056 +In 4.36935 16.10894 4.38905 0.000995 -2.3e-5 -0.001056 +In 4.37856 4.37856 16.11479 0.002568 0.002568 0.000986 +In 13.18296 4.37832 1.44579 -0.000708 0.000708 0.001412 +In 13.19192 1.45234 4.38905 -0.000995 2.3e-5 -0.001056 +In 4.37832 13.18296 1.44579 0.000708 -0.000708 0.001412 +In 1.45234 13.19192 4.38905 2.3e-5 -0.000995 -0.001056 +In 4.38206 1.46236 13.17383 0.000778 0.000911 0.002295 +In 1.46236 4.38206 13.17383 0.000911 0.000778 0.002295 +In 16.10814 16.10814 10.24783 -0.001073 -0.001073 -0.001384 +In 16.0939 10.25539 16.1117 -0.002373 -0.002059 -0.000975 +In 10.25539 16.0939 16.1117 -0.002059 -0.002373 -0.000975 +In 16.12684 7.30422 1.42763 -0.002003 0.00328 0.000318 +In 16.10485 1.45642 7.31859 3.5e-5 -3.5e-5 -0.000678 +In 7.30422 16.12684 1.42763 0.00328 -0.002003 0.000318 +In 1.45642 16.10485 7.31859 -3.5e-5 3.5e-5 -0.000678 +In 7.30588 1.46738 16.1117 0.002059 0.002373 -0.000975 +In 1.46738 7.30588 16.1117 0.002373 0.002059 -0.000975 +In 10.25705 1.43444 1.42763 -0.00328 0.002003 0.000318 +In 1.43444 10.25705 1.42763 0.002003 -0.00328 0.000318 +In 1.45314 1.45314 10.24783 0.001073 0.001073 -0.001384 +In 16.09808 16.09808 4.39161 -0.000862 -0.000862 -0.001302 +In 16.10419 4.38078 16.09399 9.9e-5 0.001207 0.001364 +In 16.09736 13.17857 1.47112 -0.002323 -0.001614 -0.00171 +In 4.38078 16.10419 16.09399 0.001207 9.9e-5 0.001364 +In 13.17857 16.09736 1.47112 -0.001614 -0.002323 -0.00171 +In 16.09942 1.46185 13.17186 -0.000227 0.000227 0.002159 +In 13.18049 1.45708 16.09399 -0.001207 -9.9e-5 0.001364 +In 1.46185 16.09942 13.17186 0.000227 -0.000227 0.002159 +In 1.45708 13.18049 16.09399 -9.9e-5 -0.001207 0.001364 +In 4.38271 1.46391 1.47112 0.001614 0.002323 -0.00171 +In 1.46391 4.38271 1.47112 0.002323 0.001614 -0.00171 +In 1.46319 1.46319 4.39161 0.000862 0.000862 -0.001302 +In 16.10012 16.10012 16.09975 -0.000744 -0.000744 0.000866 +In 16.10181 1.45946 1.46305 1.7e-5 -1.7e-5 -0.000334 +In 1.45946 16.10181 1.46305 -1.7e-5 1.7e-5 -0.000334 +In 1.46115 1.46115 16.09975 0.000744 0.000744 0.000866 +P 8.78064 8.78064 6.66232 -0.0 0.0 -0.081322 +P 11.77593 11.77593 8.74568 0.023047 0.023047 -0.01134 +P 11.75382 8.80588 11.77252 0.023454 -0.019472 0.019296 +P 8.80588 11.75382 11.77252 -0.019472 0.023454 0.019296 +P 11.87527 8.73139 5.76656 0.016074 -0.006743 -0.005582 +P 11.76746 5.79382 8.87808 -0.004703 0.004703 -0.011572 +P 8.73139 11.87527 5.76656 -0.006743 0.016074 -0.005582 +P 8.7554 5.80746 11.77252 0.019472 -0.023454 0.019296 +P 5.79382 11.76746 8.87808 0.004703 -0.004703 -0.011572 +P 5.80746 8.7554 11.77252 -0.023454 0.019472 0.019296 +P 8.82989 5.68601 5.76656 0.006743 -0.016074 -0.005582 +P 5.68601 8.82989 5.76656 -0.016074 0.006743 -0.005582 +P 5.78534 5.78534 8.74568 -0.023047 -0.023047 -0.01134 +P 14.65745 8.78148 8.79362 -0.000809 -0.001764 0.00252 +P 8.78148 14.65745 8.79362 -0.001764 -0.000809 0.00252 +P 8.78064 8.78064 14.64726 -0.0 0.0 -0.000832 +P 8.78064 8.78064 2.9188 -0.0 0.0 -0.00556 +P 8.7798 2.90382 8.79362 0.001764 0.000809 0.00252 +P 2.90382 8.7798 8.79362 0.000809 0.001764 0.00252 +P 14.63587 11.71689 11.71417 -0.000476 -0.001486 0.000184 +P 11.71689 14.63587 11.71417 -0.001486 -0.000476 0.000184 +P 11.71755 11.71755 14.66071 -0.003033 -0.003033 -0.002651 +P 14.64344 11.71001 5.84709 0.002182 0.001651 -0.000749 +P 11.71001 14.64344 5.84709 0.001651 0.002182 -0.000749 +P 14.64444 5.85126 11.72736 -0.00206 -0.000665 -0.000406 +P 11.70361 5.85766 14.64036 -0.00289 0.00289 -0.00686 +P 5.85126 14.64444 11.72736 -0.000665 -0.00206 -0.000406 +P 5.85766 11.70361 14.64036 0.00289 -0.00289 -0.00686 +P 14.65626 5.83143 5.8573 0.002096 -0.001813 0.001318 +P 11.67433 11.67433 2.97731 -0.003201 -0.003201 0.005362 +P 11.71001 2.91684 11.72736 0.000665 0.00206 -0.000406 +P 5.83143 14.65626 5.8573 -0.001813 0.002096 0.001318 +P 5.84373 5.84373 14.66071 0.003033 0.003033 -0.002651 +P 2.91684 11.71001 11.72736 0.00206 0.000665 -0.000406 +P 11.72869 5.83259 2.91264 0.00015 -0.00015 -0.000262 +P 11.72985 2.90502 5.8573 0.001813 -0.002096 0.001318 +P 5.83259 11.72869 2.91264 -0.00015 0.00015 -0.000262 +P 2.90502 11.72985 5.8573 -0.002096 0.001813 0.001318 +P 5.84438 2.9254 11.71417 0.001486 0.000476 0.000184 +P 2.9254 5.84438 11.71417 0.000476 0.001486 0.000184 +P 5.88694 5.88694 2.97731 0.003201 0.003201 0.005362 +P 5.85126 2.91783 5.84709 -0.001651 -0.002182 -0.000749 +P 2.91783 5.85126 5.84709 -0.002182 -0.001651 -0.000749 +P 14.66068 14.66068 8.77217 0.002795 0.002795 0.001646 +P 14.6546 8.77472 14.66279 -0.001088 0.000746 -0.001535 +P 8.77472 14.6546 14.66279 0.000746 -0.001088 -0.001535 +P 14.69441 8.79648 2.86324 -0.001467 -0.003818 0.001722 +P 14.65241 2.90887 8.79855 -0.003308 0.003308 -0.002489 +P 8.79648 14.69441 2.86324 -0.003818 -0.001467 0.001722 +P 8.78656 2.90667 14.66279 -0.000746 0.001088 -0.001535 +P 2.90887 14.65241 8.79855 0.003308 -0.003308 -0.002489 +P 2.90667 8.78656 14.66279 0.001088 -0.000746 -0.001535 +P 8.76479 2.86687 2.86324 0.003818 0.001467 0.001722 +P 2.86687 8.76479 2.86324 0.001467 0.003818 0.001722 +P 2.90059 2.90059 8.77217 -0.002795 -0.002795 0.001646 +P 17.55883 11.71162 8.78578 0.000303 -0.00095 0.001964 +P 0.0 8.78064 11.72317 -0.0 0.0 0.000384 +P 11.71162 17.55883 8.78578 -0.00095 0.000303 0.001964 +P 8.78064 0.0 11.72317 -0.0 0.0 0.000384 +P 11.71025 8.78048 0.00979 -0.000449 -0.000179 -0.000563 +P 8.78048 11.71025 0.00979 -0.000179 -0.000449 -0.000563 +P 0.0 8.78064 5.85301 -0.0 0.0 0.001297 +P 0.00245 5.84966 8.78578 -0.000303 0.00095 0.001964 +P 8.78064 0.0 5.85301 -0.0 0.0 0.001297 +P 5.84966 0.00245 8.78578 0.00095 -0.000303 0.001964 +P 8.7808 5.85103 0.00979 0.000179 0.000449 -0.000563 +P 5.85103 8.7808 0.00979 0.000449 0.000179 -0.000563 +P 14.63801 14.63801 14.63861 -0.001907 -0.001907 0.001799 +P 14.63273 14.63273 2.93678 -0.000321 -0.000321 -0.002449 +P 14.6382 2.92308 14.63274 -1.6e-5 1.6e-5 0.002204 +P 2.92308 14.6382 14.63274 1.6e-5 -1.6e-5 0.002204 +P 14.63925 2.92202 2.92225 -7.4e-5 7.4e-5 -0.000644 +P 2.92202 14.63925 2.92225 7.4e-5 -7.4e-5 -0.000644 +P 2.92327 2.92327 14.63861 0.001907 0.001907 0.001799 +P 2.92855 2.92855 2.93678 0.000321 0.000321 -0.002449 +P 17.56086 14.63864 11.71069 -0.00081 -0.001598 0.003381 +P 17.55068 11.71587 14.64187 0.000441 -0.000321 -0.000703 +P 14.63864 17.56086 11.71069 -0.001598 -0.00081 0.003381 +P 14.63186 11.71363 0.01663 -0.003494 -0.001902 -0.000694 +P 11.71587 17.55068 14.64187 -0.000321 0.000441 -0.000703 +P 11.71363 14.63186 0.01663 -0.001902 -0.003494 -0.000694 +P 17.55745 14.64328 5.85775 0.000857 -0.001224 -0.002036 +P 14.64328 17.55745 5.85775 -0.001224 0.000857 -0.002036 +P 0.0106 5.8454 14.64187 -0.000441 0.000321 -0.000703 +P 14.64246 5.84442 17.54958 -0.002896 -6.3e-5 -0.00034 +P 0.0058 11.71672 2.92485 -0.000733 -0.000156 -0.000724 +P 5.8454 0.0106 14.64187 0.000321 -0.000441 -0.000703 +P 5.84442 14.64246 17.54958 -6.3e-5 -0.002896 -0.00034 +P 11.71672 0.0058 2.92485 -0.000156 -0.000733 -0.000724 +P 0.00042 2.92264 11.71069 0.00081 0.001598 0.003381 +P 11.71685 2.91881 17.54958 6.3e-5 0.002896 -0.00034 +P 17.55548 5.84455 2.92485 0.000733 0.000156 -0.000724 +P 2.92264 0.00042 11.71069 0.001598 0.00081 0.003381 +P 0.00382 2.91799 5.85775 -0.000857 0.001224 -0.002036 +P 2.91881 11.71685 17.54958 0.002896 6.3e-5 -0.00034 +P 5.84455 17.55548 2.92485 0.000156 0.000733 -0.000724 +P 2.91799 0.00382 5.85775 0.001224 -0.000857 -0.002036 +P 5.84764 2.92941 0.01663 0.001902 0.003494 -0.000694 +P 2.92941 5.84764 0.01663 0.003494 0.001902 -0.000694 +P 0.0 0.0 8.78289 -0.0 0.0 0.001989 +P 0.0 8.78064 17.53631 -0.0 0.0 -0.001049 +P 8.78064 0.0 17.53631 -0.0 0.0 -0.001049 +P 0.0 0.0 14.63515 -0.0 0.0 0.002176 +P 17.55893 14.63775 0.00268 -0.00046 -0.000199 0.000122 +P 14.63775 17.55893 0.00268 -0.000199 -0.00046 0.000122 +P 0.0 0.0 2.92987 -0.0 0.0 -0.001736 +P 0.00235 2.92352 0.00268 0.00046 0.000199 0.000122 +P 2.92352 0.00235 0.00268 0.000199 0.00046 0.000122 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74513438 stress="-4.96274 -0.16209 0.0 -0.16209 -4.96274 0.0 0.0 0.0 -5.18945" pbc="T T T" +In 8.78064 8.78064 9.06571 0.0 0.0 -0.03716 +In 10.42658 10.42658 10.36771 0.004088 0.004088 -0.005128 +In 10.54732 7.01396 7.09548 -0.023616 0.023616 -0.009203 +In 7.01396 10.54732 7.09548 0.023616 -0.023616 -0.009203 +In 7.1347 7.1347 10.36771 -0.004088 -0.004088 -0.005128 +In 13.20378 10.23065 7.31717 0.006173 -0.00785 -0.006793 +In 13.20465 7.35711 10.29039 0.000939 -0.010038 -0.012447 +In 10.23065 13.20378 7.31717 -0.00785 0.006173 -0.006793 +In 10.23743 7.32384 13.177 -0.003905 0.003905 0.005546 +In 7.35711 13.20465 10.29039 -0.010038 0.000939 -0.012447 +In 7.32384 10.23743 13.177 0.003905 -0.003905 0.005546 +In 10.18729 10.18729 4.48923 -0.003219 -0.003219 0.004098 +In 10.20417 4.35663 10.29039 0.010038 -0.000939 -0.012447 +In 4.35663 10.20417 10.29039 -0.000939 0.010038 -0.012447 +In 7.37399 7.37399 4.48923 0.003219 0.003219 0.004098 +In 7.33062 4.3575 7.31717 0.00785 -0.006173 -0.006793 +In 4.3575 7.33062 7.31717 -0.006173 0.00785 -0.006793 +In 13.21142 13.21142 10.24078 0.008993 0.008993 -0.000119 +In 13.21152 10.26036 13.22474 0.006271 -0.000804 0.006059 +In 10.26036 13.21152 13.22474 -0.000804 0.006271 0.006059 +In 13.29288 7.2838 4.2943 -9.1e-5 0.00164 0.003581 +In 13.2037 4.35757 7.32509 0.002181 -0.002181 -0.003339 +In 7.2838 13.29288 4.2943 0.00164 -9.1e-5 0.003581 +In 4.35757 13.2037 7.32509 -0.002181 0.002181 -0.003339 +In 7.30092 4.34975 13.22474 0.000804 -0.006271 0.006059 +In 4.34975 7.30092 13.22474 -0.006271 0.000804 0.006059 +In 10.27748 4.2684 4.2943 -0.00164 9.1e-5 0.003581 +In 4.2684 10.27748 4.2943 9.1e-5 -0.00164 0.003581 +In 4.34985 4.34985 10.24078 -0.008993 -0.008993 -0.000119 +In 16.10694 10.2523 10.26198 0.000347 -0.001373 0.000487 +In 10.2523 16.10694 10.26198 -0.001373 0.000347 0.000487 +In 10.24591 10.24591 16.11106 -0.000811 -0.000811 0.002201 +In 16.10617 7.31143 7.3179 -0.000137 -0.000282 0.001593 +In 13.16101 13.16101 4.38559 -0.000522 -0.000522 -0.001814 +In 13.16914 4.39214 13.18417 0.00116 -0.00116 0.002056 +In 7.31143 16.10617 7.3179 -0.000282 -0.000137 0.001593 +In 7.31536 7.31536 16.11106 0.000811 0.000811 0.002201 +In 4.39214 13.16914 13.18417 -0.00116 0.00116 0.002056 +In 10.25047 7.3108 1.47126 -0.002925 0.002925 0.000884 +In 7.3108 10.25047 1.47126 0.002925 -0.002925 0.000884 +In 10.24984 1.4551 7.3179 0.000282 0.000137 0.001593 +In 7.30897 1.45433 10.26198 0.001373 -0.000347 0.000487 +In 1.4551 10.24984 7.3179 0.000137 0.000282 0.001593 +In 1.45433 7.30897 10.26198 -0.000347 0.001373 0.000487 +In 4.40027 4.40027 4.38559 0.000522 0.000522 -0.001814 +In 16.10002 13.17241 7.31432 0.0009 0.001818 0.001113 +In 13.17241 16.10002 7.31432 0.001818 0.0009 0.001113 +In 16.10808 7.31483 13.19135 -0.000325 0.001377 0.000645 +In 13.17078 7.31743 16.10726 -0.002005 0.000438 -0.001961 +In 7.31483 16.10808 13.19135 0.001377 -0.000325 0.000645 +In 7.31743 13.17078 16.10726 0.000438 -0.002005 -0.001961 +In 16.10764 10.24804 4.38363 -0.001541 0.000268 -0.000192 +In 16.10279 4.39191 10.25358 -0.000717 -0.001418 0.000854 +In 10.24804 16.10764 4.38363 0.000268 -0.001541 -0.000192 +In 10.24384 4.3905 16.10726 -0.000438 0.002005 -0.001961 +In 4.39191 16.10279 10.25358 -0.001418 -0.000717 0.000854 +In 4.3905 10.24384 16.10726 0.002005 -0.000438 -0.001961 +In 13.15361 10.25976 1.47918 -0.001758 -0.0015 0.003804 +In 10.25976 13.15361 1.47918 -0.0015 -0.001758 0.003804 +In 13.16936 1.45848 10.25358 0.001418 0.000717 0.000854 +In 10.24644 1.4532 13.19135 -0.001377 0.000325 0.000645 +In 1.45848 13.16936 10.25358 0.000717 0.001418 0.000854 +In 1.4532 10.24644 13.19135 0.000325 -0.001377 0.000645 +In 7.30151 4.40766 1.47918 0.0015 0.001758 0.003804 +In 7.31324 1.45364 4.38363 -0.000268 0.001541 -0.000192 +In 4.40766 7.30151 1.47918 0.001758 0.0015 0.003804 +In 4.38886 1.46126 7.31432 -0.001818 -0.0009 0.001113 +In 1.45364 7.31324 4.38363 0.001541 -0.000268 -0.000192 +In 1.46126 4.38886 7.31432 -0.0009 -0.001818 0.001113 +In 16.09886 13.17917 13.17392 -0.000869 -0.000783 0.001869 +In 13.17917 16.09886 13.17392 -0.000783 -0.000869 0.001869 +In 13.18261 13.18261 16.1148 -0.002385 -0.002385 0.000929 +In 16.10888 4.36945 4.38901 0.00072 2.4e-5 -0.001412 +In 4.36945 16.10888 4.38901 2.4e-5 0.00072 -0.001412 +In 4.37866 4.37866 16.1148 0.002385 0.002385 0.000929 +In 13.18291 4.37836 1.44592 -0.000244 0.000244 0.000302 +In 13.19182 1.45239 4.38901 -2.4e-5 -0.00072 -0.001412 +In 4.37836 13.18291 1.44592 0.000244 -0.000244 0.000302 +In 1.45239 13.19182 4.38901 -0.00072 -2.4e-5 -0.001412 +In 4.38211 1.46241 13.17392 0.000783 0.000869 0.001869 +In 1.46241 4.38211 13.17392 0.000869 0.000783 0.001869 +In 16.10811 16.10811 10.24787 -0.001198 -0.001198 -0.002037 +In 16.09379 10.25539 16.11166 -0.001799 -0.002654 -0.000995 +In 10.25539 16.09379 16.11166 -0.002654 -0.001799 -0.000995 +In 16.12676 7.30426 1.4277 -0.001792 0.003204 -0.000667 +In 16.10483 1.45644 7.31857 0.000235 -0.000235 -0.000604 +In 7.30426 16.12676 1.4277 0.003204 -0.001792 -0.000667 +In 1.45644 16.10483 7.31857 -0.000235 0.000235 -0.000604 +In 7.30588 1.46749 16.11166 0.002654 0.001799 -0.000995 +In 1.46749 7.30588 16.11166 0.001799 0.002654 -0.000995 +In 10.25701 1.43451 1.4277 -0.003204 0.001792 -0.000667 +In 1.43451 10.25701 1.4277 0.001792 -0.003204 -0.000667 +In 1.45317 1.45317 10.24787 0.001198 0.001198 -0.002037 +In 16.09807 16.09807 4.39154 -0.000963 -0.000963 -0.000954 +In 16.10421 4.38082 16.09407 -0.000131 0.001161 0.00089 +In 16.09732 13.17849 1.47105 -0.002593 -0.001325 -0.001679 +In 4.38082 16.10421 16.09407 0.001161 -0.000131 0.00089 +In 13.17849 16.09732 1.47105 -0.001325 -0.002593 -0.001679 +In 16.09944 1.46184 13.17196 -0.000515 0.000515 0.001768 +In 13.18045 1.45706 16.09407 -0.001161 0.000131 0.00089 +In 1.46184 16.09944 13.17196 0.000515 -0.000515 0.001768 +In 1.45706 13.18045 16.09407 0.000131 -0.001161 0.00089 +In 4.38279 1.46396 1.47105 0.001325 0.002593 -0.001679 +In 1.46396 4.38279 1.47105 0.002593 0.001325 -0.001679 +In 1.4632 1.4632 4.39154 0.000963 0.000963 -0.000954 +In 16.10011 16.10011 16.09978 -0.00094 -0.00094 0.000685 +In 16.10181 1.45946 1.46305 -7.8e-5 7.8e-5 -0.000676 +In 1.45946 16.10181 1.46305 7.8e-5 -7.8e-5 -0.000676 +In 1.46116 1.46116 16.09978 0.00094 0.00094 0.000685 +P 8.78064 8.78064 6.65463 0.0 0.0 0.020584 +P 11.7771 11.7771 8.74472 0.012351 0.012351 0.000262 +P 11.75433 8.80542 11.77288 0.025578 -0.021756 0.021734 +P 8.80542 11.75433 11.77288 -0.021756 0.025578 0.021734 +P 11.87535 8.73117 5.7665 0.021354 -0.005839 -0.006319 +P 11.76729 5.79398 8.87746 -0.004565 0.004565 -0.009099 +P 8.73117 11.87535 5.7665 -0.005839 0.021354 -0.006319 +P 8.75585 5.80695 11.77288 0.021756 -0.025578 0.021734 +P 5.79398 11.76729 8.87746 0.004565 -0.004565 -0.009099 +P 5.80695 8.75585 11.77288 -0.025578 0.021756 0.021734 +P 8.8301 5.68592 5.7665 0.005839 -0.021354 -0.006319 +P 5.68592 8.8301 5.7665 -0.021354 0.005839 -0.006319 +P 5.78418 5.78418 8.74472 -0.012351 -0.012351 0.000262 +P 14.6574 8.78145 8.79375 -0.00035 -0.002538 0.001552 +P 8.78145 14.6574 8.79375 -0.002538 -0.00035 0.001552 +P 8.78064 8.78064 14.64714 0.0 0.0 0.000981 +P 8.78064 8.78064 2.91882 0.0 0.0 -0.009167 +P 8.77982 2.90388 8.79375 0.002538 0.00035 0.001552 +P 2.90388 8.77982 8.79375 0.00035 0.002538 0.001552 +P 14.63583 11.71685 11.71416 -0.000205 -0.001565 0.000508 +P 11.71685 14.63583 11.71416 -0.001565 -0.000205 0.000508 +P 11.71744 11.71744 14.66062 -0.003031 -0.003031 -0.002595 +P 14.64349 11.71017 5.84711 0.002724 -0.000134 -0.002066 +P 11.71017 14.64349 5.84711 -0.000134 0.002724 -0.002066 +P 14.64438 5.85125 11.72745 -0.002105 -0.000738 -0.001906 +P 11.70355 5.85773 14.64009 -0.003545 0.003545 -0.005644 +P 5.85125 14.64438 11.72745 -0.000738 -0.002105 -0.001906 +P 5.85773 11.70355 14.64009 0.003545 -0.003545 -0.005644 +P 14.65633 5.83135 5.85734 0.001497 -0.001172 0.00129 +P 11.67429 11.67429 2.97739 -0.004314 -0.004314 0.006868 +P 11.71003 2.9169 11.72745 0.000738 0.002105 -0.001906 +P 5.83135 14.65633 5.85734 -0.001172 0.001497 0.00129 +P 5.84383 5.84383 14.66062 0.003031 0.003031 -0.002595 +P 2.9169 11.71003 11.72745 0.002105 0.000738 -0.001906 +P 11.72871 5.83257 2.91261 -0.00027 0.00027 0.000757 +P 11.72993 2.90494 5.85734 0.001172 -0.001497 0.00129 +P 5.83257 11.72871 2.91261 0.00027 -0.00027 0.000757 +P 2.90494 11.72993 5.85734 -0.001497 0.001172 0.00129 +P 5.84443 2.92544 11.71416 0.001565 0.000205 0.000508 +P 2.92544 5.84443 11.71416 0.000205 0.001565 0.000508 +P 5.88698 5.88698 2.97739 0.004314 0.004314 0.006868 +P 5.85111 2.91778 5.84711 0.000134 -0.002724 -0.002066 +P 2.91778 5.85111 5.84711 -0.002724 0.000134 -0.002066 +P 14.66063 14.66063 8.77221 0.005126 0.005126 0.001353 +P 14.6545 8.77474 14.66266 8.6e-5 0.000458 -0.000138 +P 8.77474 14.6545 14.66266 0.000458 8.6e-5 -0.000138 +P 14.69433 8.79639 2.86333 -0.001525 -0.003835 0.001579 +P 14.65232 2.90895 8.79851 -0.003248 0.003248 -0.002797 +P 8.79639 14.69433 2.86333 -0.003835 -0.001525 0.001579 +P 8.78654 2.90678 14.66266 -0.000458 -8.6e-5 -0.000138 +P 2.90895 14.65232 8.79851 0.003248 -0.003248 -0.002797 +P 2.90678 8.78654 14.66266 -8.6e-5 -0.000458 -0.000138 +P 8.76489 2.86694 2.86333 0.003835 0.001525 0.001579 +P 2.86694 8.76489 2.86333 0.001525 0.003835 0.001579 +P 2.90065 2.90065 8.77221 -0.005126 -0.005126 0.001353 +P 17.55882 11.71161 8.78587 0.00045 -0.001246 0.001429 +P 0.0 8.78064 11.72321 0.0 0.0 8.9e-5 +P 11.71161 17.55882 8.78587 -0.001246 0.00045 0.001429 +P 8.78064 0.0 11.72321 0.0 0.0 8.9e-5 +P 11.71023 8.78048 0.00975 -0.000633 -0.000137 5.1e-5 +P 8.78048 11.71023 0.00975 -0.000137 -0.000633 5.1e-5 +P 0.0 8.78064 5.85306 0.0 0.0 0.001062 +P 0.00245 5.84966 8.78587 -0.00045 0.001246 0.001429 +P 8.78064 0.0 5.85306 0.0 0.0 0.001062 +P 5.84966 0.00245 8.78587 0.001246 -0.00045 0.001429 +P 8.7808 5.85105 0.00975 0.000137 0.000633 5.1e-5 +P 5.85105 8.7808 0.00975 0.000633 0.000137 5.1e-5 +P 14.63793 14.63793 14.63867 -0.001739 -0.001739 0.001983 +P 14.6327 14.6327 2.93673 -0.000148 -0.000148 -0.002707 +P 14.63818 2.9231 14.6328 0.000203 -0.000203 0.002465 +P 2.9231 14.63818 14.6328 -0.000203 0.000203 0.002465 +P 14.63926 2.92201 2.92221 -0.000244 0.000244 -0.000256 +P 2.92201 14.63926 2.92221 0.000244 -0.000244 -0.000256 +P 2.92334 2.92334 14.63867 0.001739 0.001739 0.001983 +P 2.92858 2.92858 2.93673 0.000148 0.000148 -0.002707 +P 17.56083 14.63858 11.71079 -0.000741 -0.001252 0.003123 +P 17.55068 11.71586 14.64183 0.00052 -0.000521 -0.0001 +P 14.63858 17.56083 11.71079 -0.001252 -0.000741 0.003123 +P 14.63173 11.71355 0.01661 -0.003228 -0.001894 -0.000516 +P 11.71586 17.55068 14.64183 -0.000521 0.00052 -0.0001 +P 11.71355 14.63173 0.01661 -0.001894 -0.003228 -0.000516 +P 17.55748 14.64324 5.85769 0.000914 -0.000996 -0.001932 +P 14.64324 17.55748 5.85769 -0.000996 0.000914 -0.001932 +P 0.01059 5.84541 14.64183 -0.00052 0.000521 -0.0001 +P 14.64236 5.8444 17.54954 -0.002535 0.000588 0.00017 +P 0.00576 11.71674 2.92481 -0.000318 -0.000674 -0.0008 +P 5.84541 0.01059 14.64183 0.000521 -0.00052 -0.0001 +P 5.8444 14.64236 17.54954 0.000588 -0.002535 0.00017 +P 11.71674 0.00576 2.92481 -0.000674 -0.000318 -0.0008 +P 0.00044 2.92269 11.71079 0.000741 0.001252 0.003123 +P 11.71687 2.91892 17.54954 -0.000588 0.002535 0.00017 +P 17.55551 5.84454 2.92481 0.000318 0.000674 -0.0008 +P 2.92269 0.00044 11.71079 0.001252 0.000741 0.003123 +P 0.0038 2.91804 5.85769 -0.000914 0.000996 -0.001932 +P 2.91892 11.71687 17.54954 0.002535 -0.000588 0.00017 +P 5.84454 17.55551 2.92481 0.000674 0.000318 -0.0008 +P 2.91804 0.0038 5.85769 0.000996 -0.000914 -0.001932 +P 5.84772 2.92955 0.01661 0.001894 0.003228 -0.000516 +P 2.92955 5.84772 0.01661 0.003228 0.001894 -0.000516 +P 0.0 0.0 8.78295 0.0 0.0 0.001876 +P 0.0 8.78064 17.53624 0.0 0.0 -0.000723 +P 8.78064 0.0 17.53624 0.0 0.0 -0.000723 +P 0.0 0.0 14.63522 0.0 0.0 0.002155 +P 17.55891 14.63775 0.00268 -0.000429 -0.000346 0.00031 +P 14.63775 17.55891 0.00268 -0.000346 -0.000429 0.00031 +P 0.0 0.0 2.92981 0.0 0.0 -0.00136 +P 0.00237 2.92353 0.00268 0.000429 0.000346 0.00031 +P 2.92353 0.00237 0.00268 0.000346 0.000429 0.00031 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74590933 stress="-4.96152 -0.16623 0.0 -0.16623 -4.96152 0.0 0.0 0.0 -5.18495" pbc="T T T" +In 8.78064 8.78064 9.06407 0.0 -0.0 -0.01009 +In 10.42738 10.42738 10.36847 -0.00138 -0.00138 0.001167 +In 10.54603 7.01524 7.09477 -0.010495 0.010495 -0.004879 +In 7.01524 10.54603 7.09477 0.010495 -0.010495 -0.004879 +In 7.13389 7.13389 10.36847 0.00138 0.00138 0.001167 +In 13.20417 10.23013 7.31672 0.005741 -0.002464 -0.002652 +In 13.20468 7.35644 10.28957 0.000998 -0.009599 -0.008991 +In 10.23013 13.20417 7.31672 -0.002464 0.005741 -0.002652 +In 10.23714 7.32414 13.1773 -0.001696 0.001696 0.004632 +In 7.35644 13.20468 10.28957 -0.009599 0.000998 -0.008991 +In 7.32414 10.23714 13.1773 0.001696 -0.001696 0.004632 +In 10.18705 10.18705 4.48962 -0.002955 -0.002955 0.005813 +In 10.20484 4.3566 10.28957 0.009599 -0.000998 -0.008991 +In 4.3566 10.20484 10.28957 -0.000998 0.009599 -0.008991 +In 7.37423 7.37423 4.48962 0.002955 0.002955 0.005813 +In 7.33114 4.3571 7.31672 0.002464 -0.005741 -0.002652 +In 4.3571 7.33114 7.31672 -0.005741 0.002464 -0.002652 +In 13.21199 13.21199 10.24081 0.008302 0.008302 0.002743 +In 13.21189 10.26032 13.2251 0.005854 0.001875 0.005451 +In 10.26032 13.21189 13.2251 0.001875 0.005854 0.005451 +In 13.29283 7.28388 4.29457 0.004367 -0.005248 -0.001569 +In 13.20379 4.35748 7.32488 0.000221 -0.000221 -0.003699 +In 7.28388 13.29283 4.29457 -0.005248 0.004367 -0.001569 +In 4.35748 13.20379 7.32488 -0.000221 0.000221 -0.003699 +In 7.30096 4.34938 13.2251 -0.001875 -0.005854 0.005451 +In 4.34938 7.30096 13.2251 -0.005854 -0.001875 0.005451 +In 10.2774 4.26844 4.29457 0.005248 -0.004367 -0.001569 +In 4.26844 10.2774 4.29457 -0.004367 0.005248 -0.001569 +In 4.34929 4.34929 10.24081 -0.008302 -0.008302 0.002743 +In 16.10696 10.25221 10.262 8.5e-5 -0.000975 0.00071 +In 10.25221 16.10696 10.262 -0.000975 8.5e-5 0.00071 +In 10.24585 10.24585 16.11119 -0.00035 -0.00035 0.001718 +In 16.10616 7.31142 7.31798 0.000328 -0.00028 0.001096 +In 13.16097 13.16097 4.38547 -0.000471 -0.000471 -0.001347 +In 13.16922 4.39206 13.18429 0.000365 -0.000365 0.001273 +In 7.31142 16.10616 7.31798 -0.00028 0.000328 0.001096 +In 7.31542 7.31542 16.11119 0.00035 0.00035 0.001718 +In 4.39206 13.16922 13.18429 -0.000365 0.000365 0.001273 +In 10.2503 7.31098 1.47133 -0.000193 0.000193 -0.000781 +In 7.31098 10.2503 1.47133 0.000193 -0.000193 -0.000781 +In 10.24986 1.45511 7.31798 0.00028 -0.000328 0.001096 +In 7.30907 1.45432 10.262 0.000975 -8.5e-5 0.00071 +In 1.45511 10.24986 7.31798 -0.000328 0.00028 0.001096 +In 1.45432 7.30907 10.262 -8.5e-5 0.000975 0.00071 +In 4.40031 4.40031 4.38547 0.000471 0.000471 -0.001347 +In 16.10008 13.17251 7.31439 0.001522 0.000685 0.000798 +In 13.17251 16.10008 7.31439 0.000685 0.001522 0.000798 +In 16.10805 7.31491 13.19139 -0.000973 0.000201 -0.000796 +In 13.17064 7.31748 16.10714 -0.002568 -0.000985 -0.002289 +In 7.31491 16.10805 13.19139 0.000201 -0.000973 -0.000796 +In 7.31748 13.17064 16.10714 -0.000985 -0.002568 -0.002289 +In 16.10756 10.24803 4.38361 -0.000408 -0.000376 -0.000823 +In 16.10275 4.39182 10.25362 -0.00056 -0.000989 0.001602 +In 10.24803 16.10756 4.38361 -0.000376 -0.000408 -0.000823 +In 10.2438 4.39063 16.10714 0.000985 0.002568 -0.002289 +In 4.39182 16.10275 10.25362 -0.000989 -0.00056 0.001602 +In 4.39063 10.2438 16.10714 0.002568 0.000985 -0.002289 +In 13.15349 10.25968 1.47943 -0.002005 -0.00132 0.003617 +In 10.25968 13.15349 1.47943 -0.00132 -0.002005 0.003617 +In 13.16946 1.45853 10.25362 0.000989 0.00056 0.001602 +In 10.24636 1.45322 13.19139 -0.000201 0.000973 -0.000796 +In 1.45853 13.16946 10.25362 0.00056 0.000989 0.001602 +In 1.45322 10.24636 13.19139 0.000973 -0.000201 -0.000796 +In 7.3016 4.40779 1.47943 0.00132 0.002005 0.003617 +In 7.31324 1.45372 4.38361 0.000376 0.000408 -0.000823 +In 4.40779 7.3016 1.47943 0.002005 0.00132 0.003617 +In 4.38876 1.46119 7.31439 -0.000685 -0.001522 0.000798 +In 1.45372 7.31324 4.38361 0.000408 0.000376 -0.000823 +In 1.46119 4.38876 7.31439 -0.001522 -0.000685 0.000798 +In 16.0988 13.17911 13.17406 -0.001062 -0.001236 0.001627 +In 13.17911 16.0988 13.17406 -0.001236 -0.001062 0.001627 +In 13.18245 13.18245 16.11485 -0.003135 -0.003135 -0.000114 +In 16.10891 4.36948 4.38892 0.000513 0.00058 -0.001732 +In 4.36948 16.10891 4.38892 0.00058 0.000513 -0.001732 +In 4.37883 4.37883 16.11485 0.003135 0.003135 -0.000114 +In 13.18288 4.37839 1.44597 -0.000414 0.000414 0.000283 +In 13.1918 1.45236 4.38892 -0.00058 -0.000513 -0.001732 +In 4.37839 13.18288 1.44597 0.000414 -0.000414 0.000283 +In 1.45236 13.1918 4.38892 -0.000513 -0.00058 -0.001732 +In 4.38216 1.46248 13.17406 0.001236 0.001062 0.001627 +In 1.46248 4.38216 13.17406 0.001062 0.001236 0.001627 +In 16.10803 16.10803 10.24776 0.000715 0.000715 0.001773 +In 16.09366 10.25524 16.11159 -0.000838 -0.001543 -0.000455 +In 10.25524 16.09366 16.11159 -0.001543 -0.000838 -0.000455 +In 16.12664 7.30446 1.42768 -0.001069 0.001238 -0.001123 +In 16.10484 1.45643 7.31853 -0.000106 0.000106 -0.000463 +In 7.30446 16.12664 1.42768 0.001238 -0.001069 -0.001123 +In 1.45643 16.10484 7.31853 0.000106 -0.000106 -0.000463 +In 7.30603 1.46762 16.11159 0.001543 0.000838 -0.000455 +In 1.46762 7.30603 16.11159 0.000838 0.001543 -0.000455 +In 10.25682 1.43463 1.42768 -0.001238 0.001069 -0.001123 +In 1.43463 10.25682 1.42768 0.001069 -0.001238 -0.001123 +In 1.45324 1.45324 10.24776 -0.000715 -0.000715 0.001773 +In 16.09801 16.09801 4.39147 -0.000614 -0.000614 -0.000952 +In 16.10421 4.3809 16.09414 -0.000202 0.001321 0.001221 +In 16.09716 13.17839 1.47094 -0.001754 -0.001776 -0.001828 +In 4.3809 16.10421 16.09414 0.001321 -0.000202 0.001221 +In 13.17839 16.09716 1.47094 -0.001776 -0.001754 -0.001828 +In 16.09941 1.46186 13.17208 -0.000193 0.000193 0.001614 +In 13.18037 1.45707 16.09414 -0.001321 0.000202 0.001221 +In 1.46186 16.09941 13.17208 0.000193 -0.000193 0.001614 +In 1.45707 13.18037 16.09414 0.000202 -0.001321 0.001221 +In 4.38288 1.46412 1.47094 0.001776 0.001754 -0.001828 +In 1.46412 4.38288 1.47094 0.001754 0.001776 -0.001828 +In 1.46326 1.46326 4.39147 0.000614 0.000614 -0.000952 +In 16.10005 16.10005 16.09983 -0.00087 -0.00087 0.000657 +In 16.10181 1.45947 1.46301 -0.000153 0.000153 -0.000672 +In 1.45947 16.10181 1.46301 0.000153 -0.000153 -0.000672 +In 1.46122 1.46122 16.09983 0.00087 0.00087 0.000657 +P 8.78064 8.78064 6.65386 0.0 -0.0 0.008552 +P 11.7781 11.7781 8.74449 0.005371 0.005371 -0.001902 +P 11.75592 8.80406 11.77422 0.013103 -0.010665 0.00814 +P 8.80406 11.75592 11.77422 -0.010665 0.013103 0.00814 +P 11.8766 8.73078 5.76612 0.009859 -0.000259 -0.003929 +P 11.76699 5.79429 8.87678 -0.007404 0.007404 -0.01519 +P 8.73078 11.8766 5.76612 -0.000259 0.009859 -0.003929 +P 8.75721 5.80536 11.77422 0.010665 -0.013103 0.00814 +P 5.79429 11.76699 8.87678 0.007404 -0.007404 -0.01519 +P 5.80536 8.75721 11.77422 -0.013103 0.010665 0.00814 +P 8.83049 5.68468 5.76612 0.000259 -0.009859 -0.003929 +P 5.68468 8.83049 5.76612 -0.009859 0.000259 -0.003929 +P 5.78318 5.78318 8.74449 -0.005371 -0.005371 -0.001902 +P 14.65736 8.7813 8.79387 0.001082 -0.001832 0.000548 +P 8.7813 14.65736 8.79387 -0.001832 0.001082 0.000548 +P 8.78064 8.78064 14.64716 0.0 -0.0 0.003481 +P 8.78064 8.78064 2.91831 0.0 -0.0 -0.001951 +P 8.77997 2.90391 8.79387 0.001832 -0.001082 0.000548 +P 2.90391 8.77997 8.79387 -0.001082 0.001832 0.000548 +P 14.63581 11.71675 11.71418 0.000307 -0.000593 0.000453 +P 11.71675 14.63581 11.71418 -0.000593 0.000307 0.000453 +P 11.71724 11.71724 14.66045 -0.002103 -0.002103 -0.001349 +P 14.64366 11.7102 5.847 0.002047 0.000822 -0.001389 +P 11.7102 14.64366 5.847 0.000822 0.002047 -0.001389 +P 14.64424 5.8512 11.72736 -0.000201 -0.001251 -0.001482 +P 11.70333 5.85794 14.6397 -0.001611 0.001611 -0.001316 +P 5.8512 14.64424 11.72736 -0.001251 -0.000201 -0.001482 +P 5.85794 11.70333 14.6397 0.001611 -0.001611 -0.001316 +P 14.65644 5.83126 5.85742 0.001744 -0.000656 0.000153 +P 11.67403 11.67403 2.97781 -0.003679 -0.003679 0.005236 +P 11.71007 2.91703 11.72736 0.001251 0.000201 -0.001482 +P 5.83126 14.65644 5.85742 -0.000656 0.001744 0.000153 +P 5.84403 5.84403 14.66045 0.002103 0.002103 -0.001349 +P 2.91703 11.71007 11.72736 0.000201 0.001251 -0.001482 +P 11.72869 5.83258 2.91265 -0.001043 0.001043 0.001617 +P 11.73001 2.90484 5.85742 0.000656 -0.001744 0.000153 +P 5.83258 11.72869 2.91265 0.001043 -0.001043 0.001617 +P 2.90484 11.73001 5.85742 -0.001744 0.000656 0.000153 +P 5.84453 2.92546 11.71418 0.000593 -0.000307 0.000453 +P 2.92546 5.84453 11.71418 -0.000307 0.000593 0.000453 +P 5.88724 5.88724 2.97781 0.003679 0.003679 0.005236 +P 5.85108 2.91762 5.847 -0.000822 -0.002047 -0.001389 +P 2.91762 5.85108 5.847 -0.002047 -0.000822 -0.001389 +P 14.66091 14.66091 8.77229 0.004426 0.004426 -0.001485 +P 14.65447 8.77477 14.66262 0.001691 -0.001135 0.002087 +P 8.77477 14.65447 14.66262 -0.001135 0.001691 0.002087 +P 14.69422 8.79615 2.86345 -0.001113 -0.001739 0.001525 +P 14.65211 2.90916 8.79834 -0.001094 0.001094 -0.001504 +P 8.79615 14.69422 2.86345 -0.001739 -0.001113 0.001525 +P 8.78651 2.9068 14.66262 0.001135 -0.001691 0.002087 +P 2.90916 14.65211 8.79834 0.001094 -0.001094 -0.001504 +P 2.9068 8.78651 14.66262 -0.001691 0.001135 0.002087 +P 8.76513 2.86705 2.86345 0.001739 0.001113 0.001525 +P 2.86705 8.76513 2.86345 0.001113 0.001739 0.001525 +P 2.90037 2.90037 8.77229 -0.004426 -0.004426 -0.001485 +P 17.55885 11.71154 8.78597 -0.000113 -0.000195 0.001129 +P 0.0 8.78064 11.72322 0.0 -0.0 0.000402 +P 11.71154 17.55885 8.78597 -0.000195 -0.000113 0.001129 +P 8.78064 0.0 11.72322 0.0 -0.0 0.000402 +P 11.71019 8.78047 0.00974 -0.000383 -0.000119 0.000648 +P 8.78047 11.71019 0.00974 -0.000119 -0.000383 0.000648 +P 0.0 8.78064 5.85314 0.0 -0.0 0.000483 +P 0.00243 5.84973 8.78597 0.000113 0.000195 0.001129 +P 8.78064 0.0 5.85314 0.0 -0.0 0.000483 +P 5.84973 0.00243 8.78597 0.000195 0.000113 0.001129 +P 8.78081 5.85109 0.00974 0.000119 0.000383 0.000648 +P 5.85109 8.78081 0.00974 0.000383 0.000119 0.000648 +P 14.63781 14.63781 14.6388 -0.001606 -0.001606 0.001908 +P 14.63268 14.63268 2.93656 -0.000562 -0.000562 -0.001818 +P 14.63819 2.92309 14.63295 0.000135 -0.000135 0.0024 +P 2.92309 14.63819 14.63295 -0.000135 0.000135 0.0024 +P 14.63925 2.92203 2.92219 -0.000138 0.000138 -0.000278 +P 2.92203 14.63925 2.92219 0.000138 -0.000138 -0.000278 +P 2.92346 2.92346 14.6388 0.001606 0.001606 0.001908 +P 2.9286 2.9286 2.93656 0.000562 0.000562 -0.001818 +P 17.56078 14.6385 11.711 -0.000867 6.0e-6 0.001546 +P 17.55071 11.71583 14.64181 0.00022 -0.001049 0.000746 +P 14.6385 17.56078 11.711 6.0e-6 -0.000867 0.001546 +P 14.63151 11.71342 0.01657 -0.002571 -0.002576 0.000109 +P 11.71583 17.55071 14.64181 -0.001049 0.00022 0.000746 +P 11.71342 14.63151 0.01657 -0.002576 -0.002571 0.000109 +P 17.55754 14.64317 5.85756 0.000242 -7.0e-5 -0.001204 +P 14.64317 17.55754 5.85756 -7.0e-5 0.000242 -0.001204 +P 0.01056 5.84545 14.64181 -0.00022 0.001049 0.000746 +P 14.64218 5.84443 17.54954 -0.001575 0.001398 7.5e-5 +P 0.00573 11.7167 2.92476 -0.000244 -0.001217 -0.001623 +P 5.84545 0.01056 14.64181 0.001049 -0.00022 0.000746 +P 5.84443 14.64218 17.54954 0.001398 -0.001575 7.5e-5 +P 11.7167 0.00573 2.92476 -0.001217 -0.000244 -0.001623 +P 0.00049 2.92278 11.711 0.000867 -6.0e-6 0.001546 +P 11.71685 2.91909 17.54954 -0.001398 0.001575 7.5e-5 +P 17.55554 5.84457 2.92476 0.000244 0.001217 -0.001623 +P 2.92278 0.00049 11.711 -6.0e-6 0.000867 0.001546 +P 0.00374 2.91811 5.85756 -0.000242 7.0e-5 -0.001204 +P 2.91909 11.71685 17.54954 0.001575 -0.001398 7.5e-5 +P 5.84457 17.55554 2.92476 0.001217 0.000244 -0.001623 +P 2.91811 0.00374 5.85756 7.0e-5 -0.000242 -0.001204 +P 5.84785 2.92977 0.01657 0.002576 0.002571 0.000109 +P 2.92977 5.84785 0.01657 0.002571 0.002576 0.000109 +P 0.0 0.0 8.78308 0.0 -0.0 0.000842 +P 0.0 8.78064 17.53618 0.0 -0.0 -0.000412 +P 8.78064 0.0 17.53618 0.0 -0.0 -0.000412 +P 0.0 0.0 14.63536 0.0 -0.0 0.001719 +P 17.55888 14.63773 0.00269 -0.000456 -0.000787 0.000315 +P 14.63773 17.55888 0.00269 -0.000787 -0.000456 0.000315 +P 0.0 0.0 2.92971 0.0 -0.0 -0.000516 +P 0.0024 2.92355 0.00269 0.000456 0.000787 0.000315 +P 2.92355 0.0024 0.00269 0.000787 0.000456 0.000315 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74618187 stress="-4.96 -0.17029 0.0 -0.17029 -4.96 0.0 0.0 0.0 -5.18066" pbc="T T T" +In 8.78064 8.78064 9.06247 -0.0 0.0 0.015414 +In 10.42817 10.42817 10.36921 -0.007201 -0.007201 0.006411 +In 10.54477 7.0165 7.09407 0.00242 -0.00242 -0.000377 +In 7.0165 10.54477 7.09407 -0.00242 0.00242 -0.000377 +In 7.1331 7.1331 10.36921 0.007201 0.007201 0.006411 +In 13.20456 10.22963 7.31628 0.005255 0.002925 0.00153 +In 13.2047 7.35578 10.28878 0.001053 -0.009065 -0.005466 +In 10.22963 13.20456 7.31628 0.002925 0.005255 0.00153 +In 10.23685 7.32443 13.1776 0.000374 -0.000374 0.003862 +In 7.35578 13.2047 10.28878 -0.009065 0.001053 -0.005466 +In 7.32443 10.23685 13.1776 -0.000374 0.000374 0.003862 +In 10.18681 10.18681 4.48999 -0.002346 -0.002346 0.006923 +In 10.2055 4.35657 10.28878 0.009065 -0.001053 -0.005466 +In 4.35657 10.2055 10.28878 -0.001053 0.009065 -0.005466 +In 7.37446 7.37446 4.48999 0.002346 0.002346 0.006923 +In 7.33165 4.35671 7.31628 -0.002925 -0.005255 0.00153 +In 4.35671 7.33165 7.31628 -0.005255 -0.002925 0.00153 +In 13.21254 13.21254 10.24084 0.007461 0.007461 0.005501 +In 13.21225 10.26028 13.22545 0.005455 0.004538 0.004888 +In 10.26028 13.21225 13.22545 0.004538 0.005455 0.004888 +In 13.29279 7.28395 4.29483 0.008796 -0.012003 -0.006673 +In 13.20388 4.3574 7.32467 -0.001682 0.001682 -0.003921 +In 7.28395 13.29279 4.29483 -0.012003 0.008796 -0.006673 +In 4.3574 13.20388 7.32467 0.001682 -0.001682 -0.003921 +In 7.301 4.34902 13.22545 -0.004538 -0.005455 0.004888 +In 4.34902 7.301 13.22545 -0.005455 -0.004538 0.004888 +In 10.27732 4.26849 4.29483 0.012003 -0.008796 -0.006673 +In 4.26849 10.27732 4.29483 -0.008796 0.012003 -0.006673 +In 4.34873 4.34873 10.24084 -0.007461 -0.007461 0.005501 +In 16.10697 10.25211 10.26202 -0.000161 -0.000522 0.000954 +In 10.25211 16.10697 10.26202 -0.000522 -0.000161 0.000954 +In 10.2458 10.2458 16.11132 9.4e-5 9.4e-5 0.001307 +In 16.10616 7.3114 7.31807 0.000771 -0.000271 0.000697 +In 13.16093 13.16093 4.38535 -0.000333 -0.000333 -0.000719 +In 13.16929 4.39198 13.18441 -0.000397 0.000397 0.000551 +In 7.3114 16.10616 7.31807 -0.000271 0.000771 0.000697 +In 7.31548 7.31548 16.11132 -9.4e-5 -9.4e-5 0.001307 +In 4.39198 13.16929 13.18441 0.000397 -0.000397 0.000551 +In 10.25013 7.31115 1.4714 0.002541 -0.002541 -0.00247 +In 7.31115 10.25013 1.4714 -0.002541 0.002541 -0.00247 +In 10.24988 1.45512 7.31807 0.000271 -0.000771 0.000697 +In 7.30916 1.4543 10.26202 0.000522 0.000161 0.000954 +In 1.45512 10.24988 7.31807 -0.000771 0.000271 0.000697 +In 1.4543 7.30916 10.26202 0.000161 0.000522 0.000954 +In 4.40034 4.40034 4.38535 0.000333 0.000333 -0.000719 +In 16.10015 13.17261 7.31445 0.002071 -0.000496 0.000467 +In 13.17261 16.10015 7.31445 -0.000496 0.002071 0.000467 +In 16.10803 7.31499 13.19142 -0.001534 -0.001046 -0.002225 +In 13.17051 7.31752 16.10703 -0.003122 -0.002426 -0.002611 +In 7.31499 16.10803 13.19142 -0.001046 -0.001534 -0.002225 +In 7.31752 13.17051 16.10703 -0.002426 -0.003122 -0.002611 +In 16.10748 10.24803 4.38359 0.000809 -0.000949 -0.001377 +In 16.10271 4.39172 10.25366 -0.000391 -0.000513 0.002352 +In 10.24803 16.10748 4.38359 -0.000949 0.000809 -0.001377 +In 10.24375 4.39076 16.10703 0.002426 0.003122 -0.002611 +In 4.39172 16.10271 10.25366 -0.000513 -0.000391 0.002352 +In 4.39076 10.24375 16.10703 0.003122 0.002426 -0.002611 +In 13.15336 10.25959 1.47968 -0.002167 -0.001104 0.003305 +In 10.25959 13.15336 1.47968 -0.001104 -0.002167 0.003305 +In 13.16955 1.45857 10.25366 0.000513 0.000391 0.002352 +In 10.24628 1.45325 13.19142 0.001046 0.001534 -0.002225 +In 1.45857 13.16955 10.25366 0.000391 0.000513 0.002352 +In 1.45325 10.24628 13.19142 0.001534 0.001046 -0.002225 +In 7.30168 4.40791 1.47968 0.001104 0.002167 0.003305 +In 7.31325 1.4538 4.38359 0.000949 -0.000809 -0.001377 +In 4.40791 7.30168 1.47968 0.002167 0.001104 0.003305 +In 4.38866 1.46113 7.31445 0.000496 -0.002071 0.000467 +In 1.4538 7.31325 4.38359 -0.000809 0.000949 -0.001377 +In 1.46113 4.38866 7.31445 -0.002071 0.000496 0.000467 +In 16.09874 13.17906 13.17419 -0.001179 -0.001612 0.001196 +In 13.17906 16.09874 13.17419 -0.001612 -0.001179 0.001196 +In 13.18229 13.18229 16.1149 -0.00366 -0.00366 -0.001216 +In 16.10894 4.3695 4.38883 0.000316 0.00105 -0.001981 +In 4.3695 16.10894 4.38883 0.00105 0.000316 -0.001981 +In 4.37899 4.37899 16.1149 0.00366 0.00366 -0.001216 +In 13.18286 4.37842 1.44601 -0.000545 0.000545 0.00022 +In 13.19177 1.45234 4.38883 -0.00105 -0.000316 -0.001981 +In 4.37842 13.18286 1.44601 0.000545 -0.000545 0.00022 +In 1.45234 13.19177 4.38883 -0.000316 -0.00105 -0.001981 +In 4.38222 1.46254 13.17419 0.001612 0.001179 0.001196 +In 1.46254 4.38222 13.17419 0.001179 0.001612 0.001196 +In 16.10796 16.10796 10.24766 0.002637 0.002637 0.005572 +In 16.09353 10.2551 16.11152 0.0002 -0.000349 0.000119 +In 10.2551 16.09353 16.11152 -0.000349 0.0002 0.000119 +In 16.12652 7.30465 1.42766 -0.000318 -0.000739 -0.001587 +In 16.10485 1.45643 7.31849 -0.000416 0.000416 -0.00032 +In 7.30465 16.12652 1.42766 -0.000739 -0.000318 -0.001587 +In 1.45643 16.10485 7.31849 0.000416 -0.000416 -0.00032 +In 7.30618 1.46775 16.11152 0.000349 -0.0002 0.000119 +In 1.46775 7.30618 16.11152 -0.0002 0.000349 0.000119 +In 10.25663 1.43475 1.42766 0.000739 0.000318 -0.001587 +In 1.43475 10.25663 1.42766 0.000318 0.000739 -0.001587 +In 1.45332 1.45332 10.24766 -0.002637 -0.002637 0.005572 +In 16.09796 16.09796 4.3914 -0.000271 -0.000271 -0.000962 +In 16.1042 4.38098 16.09421 -0.00027 0.001414 0.001472 +In 16.097 13.1783 1.47083 -0.000865 -0.002131 -0.001891 +In 4.38098 16.1042 16.09421 0.001414 -0.00027 0.001472 +In 13.1783 16.097 1.47083 -0.002131 -0.000865 -0.001891 +In 16.09939 1.46189 13.1722 0.000137 -0.000137 0.001361 +In 13.1803 1.45707 16.09421 -0.001414 0.00027 0.001472 +In 1.46189 16.09939 13.1722 -0.000137 0.000137 0.001361 +In 1.45707 13.1803 16.09421 0.00027 -0.001414 0.001472 +In 4.38298 1.46427 1.47083 0.002131 0.000865 -0.001891 +In 1.46427 4.38298 1.47083 0.000865 0.002131 -0.001891 +In 1.46332 1.46332 4.3914 0.000271 0.000271 -0.000962 +In 16.1 16.1 16.09988 -0.000729 -0.000729 0.000499 +In 16.1018 1.45947 1.46297 -0.000236 0.000236 -0.000677 +In 1.45947 16.1018 1.46297 0.000236 -0.000236 -0.000677 +In 1.46128 1.46128 16.09988 0.000729 0.000729 0.000499 +P 8.78064 8.78064 6.6531 0.0 0.0 -0.003232 +P 11.77907 11.77907 8.74427 -0.001405 -0.001405 -0.003977 +P 11.75747 8.80274 11.77552 0.001095 -3.3e-5 -0.004931 +P 8.80274 11.75747 11.77552 -3.3e-5 0.001095 -0.004931 +P 11.87781 8.7304 5.76576 -0.001258 0.005188 -0.001579 +P 11.76669 5.79458 8.87612 -0.010166 0.010166 -0.021058 +P 8.7304 11.87781 5.76576 0.005188 -0.001258 -0.001579 +P 8.75854 5.80381 11.77552 3.3e-5 -0.001095 -0.004931 +P 5.79458 11.76669 8.87612 0.010166 -0.010166 -0.021058 +P 5.80381 8.75854 11.77552 -0.001095 3.3e-5 -0.004931 +P 8.83087 5.68347 5.76576 -0.005188 0.001258 -0.001579 +P 5.68347 8.83087 5.76576 0.001258 -0.005188 -0.001579 +P 5.7822 5.7822 8.74427 0.001405 0.001405 -0.003977 +P 14.65733 8.78115 8.79399 0.002486 -0.001193 -0.000411 +P 8.78115 14.65733 8.79399 -0.001193 0.002486 -0.000411 +P 8.78064 8.78064 14.64719 0.0 0.0 0.005998 +P 8.78064 8.78064 2.9178 0.0 0.0 0.004991 +P 8.78012 2.90395 8.79399 0.001193 -0.002486 -0.000411 +P 2.90395 8.78012 8.79399 -0.002486 0.001193 -0.000411 +P 14.63579 11.71665 11.71421 0.000819 0.000336 0.00043 +P 11.71665 14.63579 11.71421 0.000336 0.000819 0.00043 +P 11.71705 11.71705 14.66028 -0.001212 -0.001212 -0.00012 +P 14.64382 11.71023 5.84689 0.001415 0.001739 -0.000736 +P 11.71023 14.64382 5.84689 0.001739 0.001415 -0.000736 +P 14.64411 5.85116 11.72727 0.00163 -0.001769 -0.001092 +P 11.70312 5.85816 14.63932 0.000237 -0.000237 0.002889 +P 5.85116 14.64411 11.72727 -0.001769 0.00163 -0.001092 +P 5.85816 11.70312 14.63932 -0.000237 0.000237 0.002889 +P 14.65654 5.83118 5.85751 0.002 -0.000164 -0.000918 +P 11.67378 11.67378 2.97821 -0.003092 -0.003092 0.003686 +P 11.71012 2.91716 11.72727 0.001769 -0.00163 -0.001092 +P 5.83118 14.65654 5.85751 -0.000164 0.002 -0.000918 +P 5.84423 5.84423 14.66028 0.001212 0.001212 -0.00012 +P 2.91716 11.71012 11.72727 -0.00163 0.001769 -0.001092 +P 11.72868 5.83259 2.91269 -0.00181 0.00181 0.002471 +P 11.7301 2.90473 5.85751 0.000164 -0.002 -0.000918 +P 5.83259 11.72868 2.91269 0.00181 -0.00181 0.002471 +P 2.90473 11.7301 5.85751 -0.002 0.000164 -0.000918 +P 5.84463 2.92549 11.71421 -0.000336 -0.000819 0.00043 +P 2.92549 5.84463 11.71421 -0.000819 -0.000336 0.00043 +P 5.88749 5.88749 2.97821 0.003092 0.003092 0.003686 +P 5.85105 2.91745 5.84689 -0.001739 -0.001415 -0.000736 +P 2.91745 5.85105 5.84689 -0.001415 -0.001739 -0.000736 +P 14.66118 14.66118 8.77238 0.003773 0.003773 -0.00424 +P 14.65445 8.7748 14.66258 0.00326 -0.002687 0.004275 +P 8.7748 14.65445 14.66258 -0.002687 0.00326 0.004275 +P 14.69412 8.79591 2.86356 -0.000732 0.000278 0.001492 +P 14.65191 2.90936 8.79817 0.00099 -0.00099 -0.000241 +P 8.79591 14.69412 2.86356 0.000278 -0.000732 0.001492 +P 8.78648 2.90682 14.66258 0.002687 -0.00326 0.004275 +P 2.90936 14.65191 8.79817 -0.00099 0.00099 -0.000241 +P 2.90682 8.78648 14.66258 -0.00326 0.002687 0.004275 +P 8.76537 2.86716 2.86356 -0.000278 0.000732 0.001492 +P 2.86716 8.76537 2.86356 0.000732 -0.000278 0.001492 +P 2.9001 2.9001 8.77238 -0.003773 -0.003773 -0.00424 +P 17.55887 11.71147 8.78607 -0.000656 0.000819 0.000875 +P 0.0 8.78064 11.72323 -0.0 0.0 0.000746 +P 11.71147 17.55887 8.78607 0.000819 -0.000656 0.000875 +P 8.78064 0.0 11.72323 0.0 0.0 0.000746 +P 11.71015 8.78046 0.00973 -0.000163 -9.7e-5 0.001235 +P 8.78046 11.71015 0.00973 -9.7e-5 -0.000163 0.001235 +P 0.0 8.78064 5.85321 0.0 0.0 -5.9e-5 +P 0.0024 5.8498 8.78607 0.000656 -0.000819 0.000875 +P 8.78064 0.0 5.85321 0.0 0.0 -5.9e-5 +P 5.8498 0.0024 8.78607 -0.000819 0.000656 0.000875 +P 8.78081 5.85112 0.00973 9.7e-5 0.000163 0.001235 +P 5.85112 8.78081 0.00973 0.000163 9.7e-5 0.001235 +P 14.6377 14.6377 14.63892 -0.001483 -0.001483 0.001858 +P 14.63266 14.63266 2.9364 -0.000969 -0.000969 -0.000966 +P 14.63819 2.92308 14.6331 7.5e-5 -7.5e-5 0.002352 +P 2.92308 14.63819 14.6331 -7.5e-5 7.5e-5 0.002352 +P 14.63924 2.92204 2.92217 -3.4e-5 3.4e-5 -0.000283 +P 2.92204 14.63924 2.92217 3.4e-5 -3.4e-5 -0.000283 +P 2.92358 2.92358 14.63892 0.001483 0.001483 0.001858 +P 2.92861 2.92861 2.9364 0.000969 0.000969 -0.000966 +P 17.56073 14.63841 11.7112 -0.000998 0.001215 3.8e-5 +P 17.55074 11.7158 14.64179 -5.8e-5 -0.001587 0.001585 +P 14.63841 17.56073 11.7112 0.001215 -0.000998 3.8e-5 +P 14.63129 11.71329 0.01654 -0.001956 -0.003252 0.000718 +P 11.7158 17.55074 14.64179 -0.001587 -5.8e-5 0.001585 +P 11.71329 14.63129 0.01654 -0.003252 -0.001956 0.000718 +P 17.55759 14.6431 5.85743 -0.000409 0.000833 -0.000478 +P 14.6431 17.55759 5.85743 0.000833 -0.000409 -0.000478 +P 0.01053 5.84548 14.64179 5.8e-5 0.001587 0.001585 +P 14.64202 5.84446 17.54954 -0.000652 0.002204 -8.0e-6 +P 0.00571 11.71667 2.9247 -0.000172 -0.001754 -0.002414 +P 5.84548 0.01053 14.64179 0.001587 5.8e-5 0.001585 +P 5.84446 14.64202 17.54954 0.002204 -0.000652 -8.0e-6 +P 11.71667 0.00571 2.9247 -0.001754 -0.000172 -0.002414 +P 0.00054 2.92286 11.7112 0.000998 -0.001215 3.8e-5 +P 11.71682 2.91926 17.54954 -0.002204 0.000652 -8.0e-6 +P 17.55557 5.84461 2.9247 0.000172 0.001754 -0.002414 +P 2.92286 0.00054 11.7112 -0.001215 0.000998 3.8e-5 +P 0.00368 2.91817 5.85743 0.000409 -0.000833 -0.000478 +P 2.91926 11.71682 17.54954 0.000652 -0.002204 -8.0e-6 +P 5.84461 17.55557 2.9247 0.001754 0.000172 -0.002414 +P 2.91817 0.00368 5.85743 -0.000833 0.000409 -0.000478 +P 5.84798 2.92998 0.01654 0.003252 0.001956 0.000718 +P 2.92998 5.84798 0.01654 0.001956 0.003252 0.000718 +P 0.0 0.0 8.7832 -0.0 0.0 -0.000154 +P 0.0 8.78064 17.53612 -0.0 0.0 -0.000115 +P 8.78064 0.0 17.53612 0.0 0.0 -0.000115 +P 0.0 0.0 14.6355 0.0 0.0 0.001323 +P 17.55885 14.63771 0.00271 -0.000491 -0.001222 0.000342 +P 14.63771 17.55885 0.00271 -0.001222 -0.000491 0.000342 +P 0.0 0.0 2.92962 -0.0 0.0 0.000322 +P 0.00243 2.92357 0.00271 0.000491 0.001222 0.000342 +P 2.92357 0.00243 0.00271 0.001222 0.000491 0.000342 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.28939248 stress="-5.79944 0.83613 0.0 0.83613 -5.79944 0.0 0.0 0.0 -5.5993" pbc="T T T" +In 9.81638 9.81638 7.96695 0.013605 0.013605 -0.012821 +In 7.74489 7.74489 7.96695 -0.013605 -0.013605 -0.012821 +In 11.84954 11.84954 8.91088 -0.011991 -0.011991 -0.033393 +In 11.74264 8.77232 11.74733 0.009129 -0.011313 0.015351 +In 8.77232 11.74264 11.74733 -0.011313 0.009129 0.015351 +In 11.7984 8.78694 5.76521 -0.001997 0.009355 0.017153 +In 11.71714 5.84414 8.80566 0.005766 -0.005766 -0.009332 +In 8.78694 11.7984 5.76521 0.009355 -0.001997 0.017153 +In 8.78896 5.81863 11.74733 0.011313 -0.009129 0.015351 +In 5.84414 11.71714 8.80566 -0.005766 0.005766 -0.009332 +In 5.81863 8.78896 11.74733 -0.009129 0.011313 0.015351 +In 8.77433 5.76287 5.76521 -0.009355 0.001997 0.017153 +In 5.76287 8.77433 5.76521 0.001997 -0.009355 0.017153 +In 5.71173 5.71173 8.91088 0.011991 0.011991 -0.033393 +In 14.64045 8.78967 8.77354 0.003721 -0.00282 0.005004 +In 8.78967 14.64045 8.77354 -0.00282 0.003721 0.005004 +In 8.78064 8.78064 14.63041 0.0 -0.0 -0.001535 +In 8.78064 8.78064 2.90221 0.0 -0.0 -0.006115 +In 8.7716 2.92082 8.77354 0.00282 -0.003721 0.005004 +In 2.92082 8.7716 8.77354 -0.003721 0.00282 0.005004 +In 14.6702 11.70431 11.74537 0.002276 -0.004569 -0.001148 +In 11.70431 14.6702 11.74537 -0.004569 0.002276 -0.001148 +In 11.71223 11.71223 14.63749 -0.003217 -0.003217 0.000573 +In 14.64334 11.71427 5.85691 0.000867 -0.00275 -0.002997 +In 11.71427 14.64334 5.85691 -0.00275 0.000867 -0.002997 +In 14.63555 5.85343 11.71093 -0.002147 -0.000232 0.000486 +In 11.71227 5.84901 14.64284 7.2e-5 -7.2e-5 -0.004317 +In 5.85343 14.63555 11.71093 -0.000232 -0.002147 0.000486 +In 5.84901 11.71227 14.64284 -7.2e-5 7.2e-5 -0.004317 +In 14.64577 5.84643 5.85593 -0.00286 0.002023 0.001871 +In 11.71625 11.71625 2.90134 0.000908 0.000908 0.000373 +In 11.70784 2.92573 11.71093 0.000232 0.002147 0.000486 +In 5.84643 14.64577 5.85593 0.002023 -0.00286 0.001871 +In 5.84904 5.84904 14.63749 0.003217 0.003217 0.000573 +In 2.92573 11.70784 11.71093 0.002147 0.000232 0.000486 +In 11.71343 5.84784 2.90219 -0.001167 0.001167 0.002404 +In 11.71485 2.9155 5.85593 -0.002023 0.00286 0.001871 +In 5.84784 11.71343 2.90219 0.001167 -0.001167 0.002404 +In 2.9155 11.71485 5.85593 0.00286 -0.002023 0.001871 +In 5.85697 2.89108 11.74537 0.004569 -0.002276 -0.001148 +In 2.89108 5.85697 11.74537 -0.002276 0.004569 -0.001148 +In 5.84503 5.84503 2.90134 -0.000908 -0.000908 0.000373 +In 5.84701 2.91794 5.85691 0.00275 -0.000867 -0.002997 +In 2.91794 5.84701 5.85691 -0.000867 0.00275 -0.002997 +In 14.68617 14.68617 8.77099 0.003908 0.003908 -0.012735 +In 14.65118 8.78178 14.65073 0.000129 -0.007326 -0.001124 +In 8.78178 14.65118 14.65073 -0.007326 0.000129 -0.001124 +In 14.66935 8.78779 2.88924 -0.000722 0.008447 0.000151 +In 14.6366 2.92467 8.77609 -0.001678 0.001678 0.002348 +In 8.78779 14.66935 2.88924 0.008447 -0.000722 0.000151 +In 8.7795 2.91009 14.65073 0.007326 -0.000129 -0.001124 +In 2.92467 14.6366 8.77609 0.001678 -0.001678 0.002348 +In 2.91009 8.7795 14.65073 -0.000129 0.007326 -0.001124 +In 8.77348 2.89192 2.88924 -0.008447 0.000722 0.000151 +In 2.89192 8.77348 2.88924 0.000722 -0.008447 0.000151 +In 2.87511 2.87511 8.77099 -0.003908 -0.003908 -0.012735 +In 0.00222 11.71091 8.78592 0.000499 -0.00277 -0.002832 +In 0.0 8.78064 11.71424 0.0 -0.0 -0.0009 +In 11.71091 0.00222 8.78592 -0.00277 0.000499 -0.002832 +In 8.78064 0.0 11.71424 0.0 -0.0 -0.0009 +In 11.71285 8.78275 17.55486 -0.002948 0.000449 0.00147 +In 8.78275 11.71285 17.55486 0.000449 -0.002948 0.00147 +In 0.0 8.78064 5.84924 0.0 -0.0 0.003332 +In 17.55906 5.85036 8.78592 -0.000499 0.00277 -0.002832 +In 8.78064 0.0 5.84924 0.0 -0.0 0.003332 +In 5.85036 17.55906 8.78592 0.00277 -0.000499 -0.002832 +In 8.77852 5.84842 17.55486 -0.000449 0.002948 0.00147 +In 5.84842 8.77852 17.55486 0.002948 -0.000449 0.00147 +In 14.64085 14.64085 14.64061 -0.000814 -0.000814 0.000761 +In 14.63386 14.63386 2.92953 0.000785 0.000785 -0.00091 +In 14.63357 2.92771 14.63738 -0.001777 0.001777 -0.001079 +In 2.92771 14.63357 14.63738 0.001777 -0.001777 -0.001079 +In 14.63634 2.92493 2.92742 0.000801 -0.000801 -0.000349 +In 2.92493 14.63634 2.92742 -0.000801 0.000801 -0.000349 +In 2.92042 2.92042 14.64061 0.000814 0.000814 0.000761 +In 2.92742 2.92742 2.92953 -0.000785 -0.000785 -0.00091 +In 0.00941 14.63607 11.71264 0.001118 -0.001196 -0.00134 +In 0.01442 11.71105 14.64506 -0.000823 -0.003194 -0.001614 +In 14.63607 0.00941 11.71264 -0.001196 0.001118 -0.00134 +In 14.64256 11.7155 17.55522 -0.000416 -0.000483 0.003065 +In 11.71105 0.01442 14.64506 -0.003194 -0.000823 -0.001614 +In 11.7155 14.64256 17.55522 -0.000483 -0.000416 0.003065 +In 0.0028 14.64011 5.84994 -0.002408 -0.000295 0.00093 +In 14.64011 0.0028 5.84994 -0.000295 -0.002408 0.00093 +In 17.54685 5.85023 14.64506 0.000823 0.003194 -0.001614 +In 14.63562 5.85148 0.00042 -0.000676 0.002102 -3.2e-5 +In 17.55962 11.71295 2.92651 -0.001593 -0.000974 0.000169 +In 5.85023 17.54685 14.64506 0.003194 0.000823 -0.001614 +In 5.85148 14.63562 0.00042 0.002102 -0.000676 -3.2e-5 +In 11.71295 17.55962 2.92651 -0.000974 -0.001593 0.000169 +In 17.55186 2.9252 11.71264 -0.001118 0.001196 -0.00134 +In 11.7098 2.92565 0.00042 -0.002102 0.000676 -3.2e-5 +In 0.00166 5.84833 2.92651 0.001593 0.000974 0.000169 +In 2.9252 17.55186 11.71264 0.001196 -0.001118 -0.00134 +In 17.55848 2.92117 5.84994 0.002408 0.000295 0.00093 +In 2.92565 11.7098 0.00042 0.000676 -0.002102 -3.2e-5 +In 5.84833 0.00166 2.92651 0.000974 0.001593 0.000169 +In 2.92117 17.55848 5.84994 0.000295 0.002408 0.00093 +In 5.84577 2.91872 17.55522 0.000483 0.000416 0.003065 +In 2.91872 5.84577 17.55522 0.000416 0.000483 0.003065 +In 0.0 0.0 8.77929 0.0 -0.0 -0.012277 +In 0.0 8.78064 17.55099 0.0 -0.0 0.001276 +In 8.78064 0.0 17.55099 0.0 -0.0 0.001276 +In 0.0 0.0 14.6384 0.0 -0.0 -0.000465 +In 0.00131 14.63696 0.00419 0.000277 -5.1e-5 -0.000364 +In 14.63696 0.00131 0.00419 -5.1e-5 0.000277 -0.000364 +In 0.0 0.0 2.92812 0.0 -0.0 -0.000946 +In 17.55996 2.92432 0.00419 -0.000277 5.1e-5 -0.000364 +In 2.92432 17.55996 0.00419 5.1e-5 -0.000277 -0.000364 +P 10.35468 10.35468 10.38575 0.036271 0.036271 -0.020808 +P 10.33096 7.23031 7.19512 -0.034776 0.034776 0.001484 +P 7.23031 10.33096 7.19512 0.034776 -0.034776 0.001484 +P 7.2066 7.2066 10.38575 -0.036271 -0.036271 -0.020808 +P 13.17054 10.27866 7.34324 -0.018194 -0.001409 0.001561 +P 13.18005 7.3244 10.24722 -0.002435 0.002342 -0.000506 +P 10.27866 13.17054 7.34324 -0.001409 -0.018194 0.001561 +P 10.25179 7.30949 13.18057 -0.003391 0.003391 -0.003065 +P 7.3244 13.18005 10.24722 0.002342 -0.002435 -0.000506 +P 7.30949 10.25179 13.18057 0.003391 -0.003391 -0.003065 +P 10.25094 10.25094 4.35707 -0.001861 -0.001861 0.00656 +P 10.23688 4.38123 10.24722 -0.002342 0.002435 -0.000506 +P 4.38123 10.23688 10.24722 0.002435 -0.002342 -0.000506 +P 7.31034 7.31034 4.35707 0.001861 0.001861 0.00656 +P 7.28261 4.39074 7.34324 0.001409 0.018194 0.001561 +P 4.39074 7.28261 7.34324 0.018194 0.001409 0.001561 +P 13.2877 13.2877 10.33088 -0.006171 -0.006171 0.009253 +P 13.19704 10.24726 13.19904 -0.000738 0.008635 -0.002911 +P 10.24726 13.19704 13.19904 0.008635 -0.000738 -0.002911 +P 13.23018 7.29419 4.3299 -0.010694 0.003044 0.006655 +P 13.17119 4.39008 7.31659 -0.001686 0.001686 -0.005328 +P 7.29419 13.23018 4.3299 0.003044 -0.010694 0.006655 +P 4.39008 13.17119 7.31659 0.001686 -0.001686 -0.005328 +P 7.31402 4.36423 13.19904 -0.008635 0.000738 -0.002911 +P 4.36423 7.31402 13.19904 0.000738 -0.008635 -0.002911 +P 10.26708 4.33109 4.3299 -0.003044 0.010694 0.006655 +P 4.33109 10.26708 4.3299 0.010694 -0.003044 0.006655 +P 4.27357 4.27357 10.33088 0.006171 0.006171 0.009253 +P 16.10151 10.24569 10.24915 -0.001385 0.001656 0.000734 +P 10.24569 16.10151 10.24915 0.001656 -0.001385 0.000734 +P 10.24523 10.24523 16.09483 -0.000191 -0.000191 -0.002445 +P 16.1012 7.31706 7.31773 -0.001076 0.001439 -0.000829 +P 13.17028 13.17028 4.39035 -0.002364 -0.002364 0.001152 +P 13.17155 4.38972 13.17241 -3.9e-5 3.9e-5 -0.000281 +P 7.31706 16.1012 7.31773 0.001439 -0.001076 -0.000829 +P 7.31605 7.31605 16.09483 0.000191 0.000191 -0.002445 +P 4.38972 13.17155 13.17241 3.9e-5 -3.9e-5 -0.000281 +P 10.24729 7.31399 1.45105 5.5e-5 -5.5e-5 -0.000296 +P 7.31399 10.24729 1.45105 -5.5e-5 5.5e-5 -0.000296 +P 10.24422 1.46007 7.31773 -0.001439 0.001076 -0.000829 +P 7.31558 1.45976 10.24915 -0.001656 0.001385 0.000734 +P 1.46007 10.24422 7.31773 0.001076 -0.001439 -0.000829 +P 1.45976 7.31558 10.24915 0.001385 -0.001656 0.000734 +P 4.391 4.391 4.39035 0.002364 0.002364 0.001152 +P 16.1079 13.17842 7.31776 -0.002279 0.000521 0.00248 +P 13.17842 16.1079 7.31776 0.000521 -0.002279 0.00248 +P 16.09752 7.31613 13.17483 -0.000896 0.000525 -0.000352 +P 13.1774 7.31559 16.10003 0.000739 0.000472 -0.001865 +P 7.31613 16.09752 13.17483 0.000525 -0.000896 -0.000352 +P 7.31559 13.1774 16.10003 0.000472 0.000739 -0.001865 +P 16.09979 10.24711 4.38743 -0.002389 -0.000292 0.000163 +P 16.09416 4.38801 10.24552 -0.000129 -0.000383 -0.000257 +P 10.24711 16.09979 4.38743 -0.000292 -0.002389 0.000163 +P 10.24569 4.38388 16.10003 -0.000472 -0.000739 -0.001865 +P 4.38801 16.09416 10.24552 -0.000383 -0.000129 -0.000257 +P 4.38388 10.24569 16.10003 -0.000739 -0.000472 -0.001865 +P 13.18201 10.24739 1.44973 -0.000471 -0.001054 0.001696 +P 10.24739 13.18201 1.44973 -0.001054 -0.000471 0.001696 +P 13.17326 1.46712 10.24552 0.000383 0.000129 -0.000257 +P 10.24515 1.46376 13.17483 -0.000525 0.000896 -0.000352 +P 1.46712 13.17326 10.24552 0.000129 0.000383 -0.000257 +P 1.46376 10.24515 13.17483 0.000896 -0.000525 -0.000352 +P 7.31389 4.37926 1.44973 0.001054 0.000471 0.001696 +P 7.31416 1.46148 4.38743 0.000292 0.002389 0.000163 +P 4.37926 7.31389 1.44973 0.000471 0.001054 0.001696 +P 4.38286 1.45338 7.31776 -0.000521 0.002279 0.00248 +P 1.46148 7.31416 4.38743 0.002389 0.000292 0.000163 +P 1.45338 4.38286 7.31776 0.002279 -0.000521 0.00248 +P 16.12025 13.1814 13.19226 0.000783 0.002914 0.000561 +P 13.1814 16.12025 13.19226 0.002914 0.000783 0.000561 +P 13.17654 13.17654 16.09705 0.001989 0.001989 -0.000311 +P 16.10085 4.38492 4.38851 -0.000357 8.9e-5 -0.001488 +P 4.38492 16.10085 4.38851 8.9e-5 -0.000357 -0.001488 +P 4.38474 4.38474 16.09705 -0.001989 -0.001989 -0.000311 +P 13.17855 4.38272 1.45752 0.001325 -0.001325 -0.000227 +P 13.17635 1.46042 4.38851 -8.9e-5 0.000357 -0.001488 +P 4.38272 13.17855 1.45752 -0.001325 0.001325 -0.000227 +P 1.46042 13.17635 4.38851 0.000357 -8.9e-5 -0.001488 +P 4.37988 1.44102 13.19226 -0.002914 -0.000783 0.000561 +P 1.44102 4.37988 13.19226 -0.000783 -0.002914 0.000561 +P 16.12074 16.12074 10.26098 -0.003107 -0.003107 0.004547 +P 16.10781 10.25067 16.10108 0.000676 0.002734 -0.000133 +P 10.25067 16.10781 16.10108 0.002734 0.000676 -0.000133 +P 16.11636 7.30856 1.44745 -0.001352 -0.001882 0.000588 +P 16.09993 1.46134 7.3164 -0.000256 0.000256 0.000536 +P 7.30856 16.11636 1.44745 -0.001882 -0.001352 0.000588 +P 1.46134 16.09993 7.3164 0.000256 -0.000256 0.000536 +P 7.3106 1.45347 16.10108 -0.002734 -0.000676 -0.000133 +P 1.45347 7.3106 16.10108 -0.000676 -0.002734 -0.000133 +P 10.25271 1.44491 1.44745 0.001882 0.001352 0.000588 +P 1.44491 10.25271 1.44745 0.001352 0.001882 0.000588 +P 1.44054 1.44054 10.26098 0.003107 0.003107 0.004547 +P 16.09816 16.09816 4.38909 5.4e-5 5.4e-5 0.000529 +P 16.09304 4.38493 16.10521 0.000465 -0.002207 0.000786 +P 16.09802 13.17557 1.46509 -0.000141 0.000262 -0.000528 +P 4.38493 16.09304 16.10521 -0.002207 0.000465 0.000786 +P 13.17557 16.09802 1.46509 0.000262 -0.000141 -0.000528 +P 16.09658 1.46469 13.17958 0.000997 -0.000997 0.002174 +P 13.17635 1.46823 16.10521 0.002207 -0.000465 0.000786 +P 1.46469 16.09658 13.17958 -0.000997 0.000997 0.002174 +P 1.46823 13.17635 16.10521 -0.000465 0.002207 0.000786 +P 4.3857 1.46326 1.46509 -0.000262 0.000141 -0.000528 +P 1.46326 4.3857 1.46509 0.000141 -0.000262 -0.000528 +P 1.46312 1.46312 4.38909 -5.4e-5 -5.4e-5 0.000529 +P 16.10123 16.10123 16.10461 0.000809 0.000809 0.000544 +P 16.09879 1.46249 1.46695 0.000197 -0.000197 0.000313 +P 1.46249 16.09879 1.46695 -0.000197 0.000197 0.000313 +P 1.46005 1.46005 16.10461 -0.000809 -0.000809 0.000544 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29027318 stress="-5.79367 0.84547 0.0 0.84547 -5.79367 0.0 0.0 0.0 -5.60105" pbc="T T T" +In 9.81704 9.81704 7.96633 0.007579 0.007579 -0.005481 +In 7.74424 7.74424 7.96633 -0.007579 -0.007579 -0.005481 +In 11.84896 11.84896 8.90927 0.004374 0.004374 -0.020538 +In 11.74308 8.77177 11.74807 0.003776 -0.001237 0.005689 +In 8.77177 11.74308 11.74807 -0.001237 0.003776 0.005689 +In 11.7983 8.7874 5.76604 -0.003194 0.004941 0.009392 +In 11.71742 5.84386 8.80521 -0.002045 0.002045 -0.011931 +In 8.7874 11.7983 5.76604 0.004941 -0.003194 0.009392 +In 8.7895 5.81819 11.74807 0.001237 -0.003776 0.005689 +In 5.84386 11.71742 8.80521 0.002045 -0.002045 -0.011931 +In 5.81819 8.7895 11.74807 -0.003776 0.001237 0.005689 +In 8.77388 5.76297 5.76604 -0.004941 0.003194 0.009392 +In 5.76297 8.77388 5.76604 0.003194 -0.004941 0.009392 +In 5.71231 5.71231 8.90927 -0.004374 -0.004374 -0.020538 +In 14.64063 8.78953 8.77378 0.000447 0.000152 0.003017 +In 8.78953 14.64063 8.77378 0.000152 0.000447 0.003017 +In 8.78064 8.78064 14.63034 0.0 0.0 -0.000186 +In 8.78064 8.78064 2.90192 0.0 0.0 -0.001754 +In 8.77174 2.92064 8.77378 -0.000152 -0.000447 0.003017 +In 2.92064 8.77174 8.77378 -0.000447 -0.000152 0.003017 +In 14.67031 11.70409 11.74532 0.00146 -0.00029 -0.001241 +In 11.70409 14.67031 11.74532 -0.00029 0.00146 -0.001241 +In 11.71208 11.71208 14.63751 -0.000958 -0.000958 0.001225 +In 14.64338 11.71413 5.85676 -0.001721 -0.003164 -4.3e-5 +In 11.71413 14.64338 5.85676 -0.003164 -0.001721 -4.3e-5 +In 14.63545 5.85342 11.71096 -0.001664 0.000169 -0.000889 +In 11.71227 5.84901 14.64263 -0.000222 0.000222 -0.002722 +In 5.85342 14.63545 11.71096 0.000169 -0.001664 -0.000889 +In 5.84901 11.71227 14.64263 0.000222 -0.000222 -0.002722 +In 14.64564 5.84652 5.85602 -0.002293 0.00247 -0.001556 +In 11.71629 11.71629 2.90136 -0.001185 -0.001185 0.002134 +In 11.70785 2.92583 11.71096 -0.000169 0.001664 -0.000889 +In 5.84652 14.64564 5.85602 0.00247 -0.002293 -0.001556 +In 5.8492 5.8492 14.63751 0.000958 0.000958 0.001225 +In 2.92583 11.70785 11.71096 0.001664 -0.000169 -0.000889 +In 11.71338 5.8479 2.90231 -0.000386 0.000386 0.002232 +In 11.71475 2.91564 5.85602 -0.00247 0.002293 -0.001556 +In 5.8479 11.71338 2.90231 0.000386 -0.000386 0.002232 +In 2.91564 11.71475 5.85602 0.002293 -0.00247 -0.001556 +In 5.85719 2.89097 11.74532 0.00029 -0.00146 -0.001241 +In 2.89097 5.85719 11.74532 -0.00146 0.00029 -0.001241 +In 5.84498 5.84498 2.90136 0.001185 0.001185 0.002134 +In 5.84714 2.91789 5.85676 0.003164 0.001721 -4.3e-5 +In 2.91789 5.84714 5.85676 0.001721 0.003164 -4.3e-5 +In 14.68636 14.68636 8.77038 -0.000657 -0.000657 -0.001796 +In 14.65119 8.78142 14.65068 -0.000659 -0.001951 -0.0014 +In 8.78142 14.65119 14.65068 -0.001951 -0.000659 -0.0014 +In 14.66932 8.7882 2.88924 -0.0022 0.002738 0.001619 +In 14.63652 2.92475 8.77621 -0.00157 0.00157 0.001403 +In 8.7882 14.66932 2.88924 0.002738 -0.0022 0.001619 +In 8.77985 2.91009 14.65068 0.001951 0.000659 -0.0014 +In 2.92475 14.63652 8.77621 0.00157 -0.00157 0.001403 +In 2.91009 8.77985 14.65068 0.000659 0.001951 -0.0014 +In 8.77307 2.89196 2.88924 -0.002738 0.0022 0.001619 +In 2.89196 8.77307 2.88924 0.0022 -0.002738 0.001619 +In 2.87492 2.87492 8.77038 0.000657 0.000657 -0.001796 +In 0.00224 11.71078 8.78578 0.000474 -0.001553 -0.001697 +In 0.0 8.78064 11.7142 0.0 0.0 -0.000966 +In 11.71078 0.00224 8.78578 -0.001553 0.000474 -0.001697 +In 8.78064 -0.0 11.7142 0.0 0.0 -0.000966 +In 11.71271 8.78277 17.55493 -0.001615 1.4e-5 0.000589 +In 8.78277 11.71271 17.55493 1.4e-5 -0.001615 0.000589 +In 0.0 8.78064 5.8494 0.0 0.0 0.001347 +In 17.55903 5.8505 8.78578 -0.000474 0.001553 -0.001697 +In 8.78064 -0.0 5.8494 0.0 0.0 0.001347 +In 5.8505 17.55903 8.78578 0.001553 -0.000474 -0.001697 +In 8.7785 5.84857 17.55493 -1.4e-5 0.001615 0.000589 +In 5.84857 8.7785 17.55493 0.001615 -1.4e-5 0.000589 +In 14.64081 14.64081 14.64065 4.5e-5 4.5e-5 0.000515 +In 14.6339 14.6339 2.92949 3.6e-5 3.6e-5 -5.6e-5 +In 14.63348 2.92779 14.63733 -0.000681 0.000681 -0.000188 +In 2.92779 14.63348 14.63733 0.000681 -0.000681 -0.000188 +In 14.63638 2.92489 2.9274 0.00067 -0.00067 -0.000412 +In 2.92489 14.63638 2.9274 -0.00067 0.00067 -0.000412 +In 2.92046 2.92046 14.64065 -4.5e-5 -4.5e-5 0.000515 +In 2.92738 2.92738 2.92949 -3.6e-5 -3.6e-5 -5.6e-5 +In 0.00947 14.63601 11.71258 0.00082 -0.000224 -0.00056 +In 0.01438 11.71089 14.64498 -0.000463 -0.000845 -0.001064 +In 14.63601 0.00947 11.71258 -0.000224 0.00082 -0.00056 +In 14.64254 11.71548 17.55536 -0.000619 -0.000262 0.001743 +In 11.71089 0.01438 14.64498 -0.000845 -0.000463 -0.001064 +In 11.71548 14.64254 17.55536 -0.000262 -0.000619 0.001743 +In 0.00268 14.64009 5.84999 -0.001281 -0.00092 0.000316 +In 14.64009 0.00268 5.84999 -0.00092 -0.001281 0.000316 +In 17.54689 5.85038 14.64498 0.000463 0.000845 -0.001064 +In 14.63559 5.85158 0.00042 -0.000422 0.000503 -0.000392 +In 17.55954 11.7129 2.92652 -0.001038 -0.000377 7.7e-5 +In 5.85038 17.54689 14.64498 0.000845 0.000463 -0.001064 +In 5.85158 14.63559 0.00042 0.000503 -0.000422 -0.000392 +In 11.7129 17.55954 2.92652 -0.000377 -0.001038 7.7e-5 +In 17.55181 2.92526 11.71258 -0.00082 0.000224 -0.00056 +In 11.7097 2.92568 0.00042 -0.000503 0.000422 -0.000392 +In 0.00173 5.84837 2.92652 0.001038 0.000377 7.7e-5 +In 2.92526 17.55181 11.71258 0.000224 -0.00082 -0.00056 +In 17.55859 2.92118 5.84999 0.001281 0.00092 0.000316 +In 2.92568 11.7097 0.00042 0.000422 -0.000503 -0.000392 +In 5.84837 0.00173 2.92652 0.000377 0.001038 7.7e-5 +In 2.92118 17.55859 5.84999 0.00092 0.001281 0.000316 +In 5.84579 2.91874 17.55536 0.000262 0.000619 0.001743 +In 2.91874 5.84579 17.55536 0.000619 0.000262 0.001743 +In 0.0 -0.0 8.7787 0.0 0.0 -0.003741 +In 0.0 8.78064 17.55105 0.0 0.0 0.000822 +In 8.78064 -0.0 17.55105 0.0 0.0 0.000822 +In 0.0 -0.0 14.63838 0.0 0.0 0.000196 +In 0.00133 14.63696 0.00418 0.000147 0.000355 -0.000286 +In 14.63696 0.00133 0.00418 0.000355 0.000147 -0.000286 +In 0.0 -0.0 2.92807 0.0 0.0 -0.000522 +In 17.55995 2.92432 0.00418 -0.000147 -0.000355 -0.000286 +In 2.92432 17.55995 0.00418 -0.000355 -0.000147 -0.000286 +P 10.35643 10.35643 10.38475 0.025526 0.025526 -0.003228 +P 10.32929 7.23199 7.19519 -0.022771 0.022771 0.008646 +P 7.23199 10.32929 7.19519 0.022771 -0.022771 0.008646 +P 7.20485 7.20485 10.38475 -0.025526 -0.025526 -0.003228 +P 13.16966 10.27859 7.34331 -0.004266 -0.002577 0.000314 +P 13.17993 7.32451 10.24719 -0.001576 -0.001086 -0.000831 +P 10.27859 13.16966 7.34331 -0.002577 -0.004266 0.000314 +P 10.25162 7.30965 13.18042 -0.002568 0.002568 -0.000192 +P 7.32451 13.17993 10.24719 -0.001086 -0.001576 -0.000831 +P 7.30965 10.25162 13.18042 0.002568 -0.002568 -0.000192 +P 10.25085 10.25085 4.35738 -0.00056 -0.00056 0.002682 +P 10.23677 4.38134 10.24719 0.001086 0.001576 -0.000831 +P 4.38134 10.23677 10.24719 0.001576 0.001086 -0.000831 +P 7.31043 7.31043 4.35738 0.00056 0.00056 0.002682 +P 7.28268 4.39161 7.34331 0.002577 0.004266 0.000314 +P 4.39161 7.28268 7.34331 0.004266 0.002577 0.000314 +P 13.2874 13.2874 10.33132 -0.006417 -0.006417 -0.00437 +P 13.19701 10.24767 13.1989 0.001591 0.003435 0.00132 +P 10.24767 13.19701 13.1989 0.003435 0.001591 0.00132 +P 13.22967 7.29434 4.33022 -0.007366 0.005604 0.005845 +P 13.17111 4.39016 7.31633 0.000159 -0.000159 -0.00388 +P 7.29434 13.22967 4.33022 0.005604 -0.007366 0.005845 +P 4.39016 13.17111 7.31633 -0.000159 0.000159 -0.00388 +P 7.3136 4.36427 13.1989 -0.003435 -0.001591 0.00132 +P 4.36427 7.3136 13.1989 -0.001591 -0.003435 0.00132 +P 10.26694 4.33161 4.33022 -0.005604 0.007366 0.005845 +P 4.33161 10.26694 4.33022 0.007366 -0.005604 0.005845 +P 4.27387 4.27387 10.33132 0.006417 0.006417 -0.00437 +P 16.10145 10.24577 10.24919 0.000627 0.00051 -0.000107 +P 10.24577 16.10145 10.24919 0.00051 0.000627 -0.000107 +P 10.24522 10.24522 16.09471 -0.000846 -0.000846 -0.001417 +P 16.10115 7.31713 7.31769 -0.001193 0.001118 -0.000546 +P 13.17016 13.17016 4.39041 -0.000648 -0.000648 0.000385 +P 13.17155 4.38972 13.17239 -0.00029 0.00029 -0.000594 +P 7.31713 16.10115 7.31769 0.001118 -0.001193 -0.000546 +P 7.31605 7.31605 16.09471 0.000846 0.000846 -0.001417 +P 4.38972 13.17155 13.17239 0.00029 -0.00029 -0.000594 +P 10.24729 7.31398 1.45104 0.000379 -0.000379 -0.000639 +P 7.31398 10.24729 1.45104 -0.000379 0.000379 -0.000639 +P 10.24415 1.46012 7.31769 -0.001118 0.001193 -0.000546 +P 7.3155 1.45983 10.24919 -0.00051 -0.000627 -0.000107 +P 1.46012 10.24415 7.31769 0.001193 -0.001118 -0.000546 +P 1.45983 7.3155 10.24919 -0.000627 -0.00051 -0.000107 +P 4.39111 4.39111 4.39041 0.000648 0.000648 0.000385 +P 16.10779 13.17844 7.31788 -0.000946 -0.001993 -0.000215 +P 13.17844 16.10779 7.31788 -0.001993 -0.000946 -0.000215 +P 16.09748 7.31615 13.17481 -0.000262 -0.000202 -0.001597 +P 13.17743 7.31561 16.09994 -0.001383 7.9e-5 -0.000975 +P 7.31615 16.09748 13.17481 -0.000202 -0.000262 -0.001597 +P 7.31561 13.17743 16.09994 7.9e-5 -0.001383 -0.000975 +P 16.09968 10.2471 4.38744 3.0e-6 -0.000534 0.000985 +P 16.09415 4.38799 10.2455 -0.000184 0.001168 -0.0006 +P 10.2471 16.09968 4.38744 -0.000534 3.0e-6 0.000985 +P 10.24566 4.38384 16.09994 -7.9e-5 0.001383 -0.000975 +P 4.38799 16.09415 10.2455 0.001168 -0.000184 -0.0006 +P 4.38384 10.24566 16.09994 0.001383 -7.9e-5 -0.000975 +P 13.18199 10.24734 1.44981 -0.001538 0.000111 0.000185 +P 10.24734 13.18199 1.44981 0.000111 -0.001538 0.000185 +P 13.17328 1.46712 10.2455 -0.001168 0.000184 -0.0006 +P 10.24512 1.4638 13.17481 0.000202 0.000262 -0.001597 +P 1.46712 13.17328 10.2455 0.000184 -0.001168 -0.0006 +P 1.4638 10.24512 13.17481 0.000262 0.000202 -0.001597 +P 7.31394 4.37928 1.44981 -0.000111 0.001538 0.000185 +P 7.31418 1.4616 4.38744 0.000534 -3.0e-6 0.000985 +P 4.37928 7.31394 1.44981 0.001538 -0.000111 0.000185 +P 4.38283 1.45349 7.31788 0.001993 0.000946 -0.000215 +P 1.4616 7.31418 4.38744 -3.0e-6 0.000534 0.000985 +P 1.45349 4.38283 7.31788 0.000946 0.001993 -0.000215 +P 16.12029 13.18154 13.19229 0.000661 0.000566 0.000112 +P 13.18154 16.12029 13.19229 0.000566 0.000661 0.000112 +P 13.17664 13.17664 16.09703 5.1e-5 5.1e-5 0.000413 +P 16.10083 4.38493 4.38844 -0.000234 0.000724 0.000283 +P 4.38493 16.10083 4.38844 0.000724 -0.000234 0.000283 +P 4.38464 4.38464 16.09703 -5.1e-5 -5.1e-5 0.000413 +P 13.17862 4.38266 1.45751 -5.7e-5 5.7e-5 0.000373 +P 13.17635 1.46044 4.38844 -0.000724 0.000234 0.000283 +P 4.38266 13.17862 1.45751 5.7e-5 -5.7e-5 0.000373 +P 1.46044 13.17635 4.38844 0.000234 -0.000724 0.000283 +P 4.37974 1.44098 13.19229 -0.000566 -0.000661 0.000112 +P 1.44098 4.37974 13.19229 -0.000661 -0.000566 0.000112 +P 16.12059 16.12059 10.2612 -0.000539 -0.000539 -0.000107 +P 16.10784 10.2508 16.10107 -0.000608 0.000221 -7.2e-5 +P 10.2508 16.10784 16.10107 0.000221 -0.000608 -7.2e-5 +P 16.1163 7.30847 1.44747 -0.001604 0.000311 0.001784 +P 16.09992 1.46136 7.31643 -0.00178 0.00178 -0.00079 +P 7.30847 16.1163 1.44747 0.000311 -0.001604 0.001784 +P 1.46136 16.09992 7.31643 0.00178 -0.00178 -0.00079 +P 7.31047 1.45343 16.10107 -0.000221 0.000608 -7.2e-5 +P 1.45343 7.31047 16.10107 0.000608 -0.000221 -7.2e-5 +P 10.2528 1.44498 1.44747 -0.000311 0.001604 0.001784 +P 1.44498 10.2528 1.44747 0.001604 -0.000311 0.001784 +P 1.44069 1.44069 10.2612 0.000539 0.000539 -0.000107 +P 16.09816 16.09816 4.38912 6.4e-5 6.4e-5 0.000275 +P 16.09306 4.38482 16.10525 5.6e-5 -7.4e-5 -2.8e-5 +P 16.09801 13.17558 1.46507 0.000115 0.00021 6.9e-5 +P 4.38482 16.09306 16.10525 -7.4e-5 5.6e-5 -2.8e-5 +P 13.17558 16.09801 1.46507 0.00021 0.000115 6.9e-5 +P 16.09663 1.46464 13.17969 -4.7e-5 4.7e-5 0.000764 +P 13.17645 1.46821 16.10525 7.4e-5 -5.6e-5 -2.8e-5 +P 1.46464 16.09663 13.17969 4.7e-5 -4.7e-5 0.000764 +P 1.46821 13.17645 16.10525 -5.6e-5 7.4e-5 -2.8e-5 +P 4.38569 1.46326 1.46507 -0.00021 -0.000115 6.9e-5 +P 1.46326 4.38569 1.46507 -0.000115 -0.00021 6.9e-5 +P 1.46312 1.46312 4.38912 -6.4e-5 -6.4e-5 0.000275 +P 16.10127 16.10127 16.10464 0.000355 0.000355 0.000419 +P 16.0988 1.46248 1.46697 0.00025 -0.00025 0.000198 +P 1.46248 16.0988 1.46697 -0.00025 0.00025 0.000198 +P 1.46001 1.46001 16.10464 -0.000355 -0.000355 0.000419 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29058031 stress="-5.78848 0.85618 0.0 0.85618 -5.78848 0.0 0.0 0.0 -5.60462" pbc="T T T" +In 9.8178 9.8178 7.96562 0.000747 0.000747 0.002989 +In 7.74348 7.74348 7.96562 -0.000747 -0.000747 0.002989 +In 11.84829 11.84829 8.9074 0.023298 0.023298 -0.004654 +In 11.74359 8.77114 11.74893 -0.002268 0.010769 -0.005854 +In 8.77114 11.74359 11.74893 0.010769 -0.002268 -0.005854 +In 11.79819 8.78792 5.767 -0.004597 -0.000435 -0.000332 +In 11.71774 5.84354 8.80469 -0.011233 0.011233 -0.014318 +In 8.78792 11.79819 5.767 -0.000435 -0.004597 -0.000332 +In 8.79013 5.81768 11.74893 -0.010769 0.002268 -0.005854 +In 5.84354 11.71774 8.80469 0.011233 -0.011233 -0.014318 +In 5.81768 8.79013 11.74893 0.002268 -0.010769 -0.005854 +In 8.77336 5.76308 5.767 0.000435 0.004597 -0.000332 +In 5.76308 8.77336 5.767 0.004597 0.000435 -0.000332 +In 5.71298 5.71298 8.9074 -0.023298 -0.023298 -0.004654 +In 14.64084 8.78938 8.77406 -0.003508 0.0036 0.000582 +In 8.78938 14.64084 8.77406 0.0036 -0.003508 0.000582 +In 8.78064 8.78064 14.63025 0.0 -0.0 0.001857 +In 8.78064 8.78064 2.90157 0.0 -0.0 0.003545 +In 8.7719 2.92043 8.77406 -0.0036 0.003508 0.000582 +In 2.92043 8.7719 8.77406 0.003508 -0.0036 0.000582 +In 14.67043 11.70383 11.74525 0.00049 0.004891 -0.00124 +In 11.70383 14.67043 11.74525 0.004891 0.00049 -0.00124 +In 11.7119 11.7119 14.63755 0.001834 0.001834 0.001942 +In 14.64343 11.71398 5.8566 -0.004794 -0.003424 0.003379 +In 11.71398 14.64343 5.8566 -0.003424 -0.004794 0.003379 +In 14.63533 5.85341 11.71099 -0.001032 0.000646 -0.002491 +In 11.71227 5.849 14.64239 -0.000412 0.000412 -0.000658 +In 5.85341 14.63533 11.71099 0.000646 -0.001032 -0.002491 +In 5.849 11.71227 14.64239 0.000412 -0.000412 -0.000658 +In 14.64548 5.84664 5.85612 -0.001554 0.002924 -0.005649 +In 11.71634 11.71634 2.90138 -0.003715 -0.003715 0.004245 +In 11.70787 2.92595 11.71099 -0.000646 0.001032 -0.002491 +In 5.84664 14.64548 5.85612 0.002924 -0.001554 -0.005649 +In 5.84938 5.84938 14.63755 -0.001834 -0.001834 0.001942 +In 2.92595 11.70787 11.71099 0.001032 -0.000646 -0.002491 +In 11.71331 5.84796 2.90244 0.000585 -0.000585 0.001894 +In 11.71464 2.9158 5.85612 -0.002924 0.001554 -0.005649 +In 5.84796 11.71331 2.90244 -0.000585 0.000585 0.001894 +In 2.9158 11.71464 5.85612 0.001554 -0.002924 -0.005649 +In 5.85744 2.89084 11.74525 -0.004891 -0.00049 -0.00124 +In 2.89084 5.85744 11.74525 -0.00049 -0.004891 -0.00124 +In 5.84493 5.84493 2.90138 0.003715 0.003715 0.004245 +In 5.8473 2.91785 5.8566 0.003424 0.004794 0.003379 +In 2.91785 5.8473 5.8566 0.004794 0.003424 0.003379 +In 14.68657 14.68657 8.76967 -0.005947 -0.005947 0.011495 +In 14.65119 8.78101 14.65062 -0.001521 0.004595 -0.001699 +In 8.78101 14.65119 14.65062 0.004595 -0.001521 -0.001699 +In 14.66928 8.78867 2.88925 -0.003874 -0.004127 0.003273 +In 14.63643 2.92485 8.77634 -0.001303 0.001303 0.000354 +In 8.78867 14.66928 2.88925 -0.004127 -0.003874 0.003273 +In 8.78026 2.91008 14.65062 -0.004595 0.001521 -0.001699 +In 2.92485 14.63643 8.77634 0.001303 -0.001303 0.000354 +In 2.91008 8.78026 14.65062 0.001521 -0.004595 -0.001699 +In 8.7726 2.892 2.88925 0.004127 0.003874 0.003273 +In 2.892 8.7726 2.88925 0.003874 0.004127 0.003273 +In 2.8747 2.8747 8.76967 0.005947 0.005947 0.011495 +In 0.00227 11.71062 8.78562 0.000378 4.7e-5 -7.5e-5 +In 0.0 8.78064 11.71415 0.0 -0.0 -0.00097 +In 11.71062 0.00227 8.78562 4.7e-5 0.000378 -7.5e-5 +In 8.78064 -0.0 11.71415 0.0 -0.0 -0.00097 +In 11.71254 8.7828 17.55502 0.000136 -0.00058 -0.000512 +In 8.7828 11.71254 17.55502 -0.00058 0.000136 -0.000512 +In 0.0 8.78064 5.84959 0.0 -0.0 -0.001283 +In 17.559 5.85065 8.78562 -0.000378 -4.7e-5 -7.5e-5 +In 8.78064 -0.0 5.84959 0.0 -0.0 -0.001283 +In 5.85065 17.559 8.78562 -4.7e-5 -0.000378 -7.5e-5 +In 8.77848 5.84873 17.55502 0.00058 -0.000136 -0.000512 +In 5.84873 8.77848 17.55502 -0.000136 0.00058 -0.000512 +In 14.64077 14.64077 14.64069 0.001134 0.001134 0.000225 +In 14.63394 14.63394 2.92944 -0.000924 -0.000924 0.000995 +In 14.63338 2.92789 14.63727 0.000663 -0.000663 0.00089 +In 2.92789 14.63338 14.63727 -0.000663 0.000663 0.00089 +In 14.63643 2.92485 2.92739 0.000461 -0.000461 -0.000507 +In 2.92485 14.63643 2.92739 -0.000461 0.000461 -0.000507 +In 2.92051 2.92051 14.64069 -0.001134 -0.001134 0.000225 +In 2.92733 2.92733 2.92944 0.000924 0.000924 0.000995 +In 0.00953 14.63595 11.7125 0.000451 0.000935 0.00045 +In 0.01434 11.71072 14.64489 -1.2e-5 0.002151 -0.00032 +In 14.63595 0.00953 11.7125 0.000935 0.000451 0.00045 +In 14.64251 11.71545 17.55554 -0.000846 3.7e-5 8.0e-5 +In 11.71072 0.01434 14.64489 0.002151 -1.2e-5 -0.00032 +In 11.71545 14.64251 17.55554 3.7e-5 -0.000846 8.0e-5 +In 0.00255 14.64008 5.85004 0.000124 -0.001566 -0.000475 +In 14.64008 0.00255 5.85004 -0.001566 0.000124 -0.000475 +In 17.54694 5.85056 14.64489 1.2e-5 -0.002151 -0.00032 +In 14.63555 5.85169 0.00042 -3.8e-5 -0.001562 -0.00085 +In 17.55945 11.71285 2.92653 -0.000336 0.000391 -5.7e-5 +In 5.85056 17.54694 14.64489 -0.002151 1.2e-5 -0.00032 +In 5.85169 14.63555 0.00042 -0.001562 -3.8e-5 -0.00085 +In 11.71285 17.55945 2.92653 0.000391 -0.000336 -5.7e-5 +In 17.55175 2.92533 11.7125 -0.000451 -0.000935 0.00045 +In 11.70958 2.92572 0.00042 0.001562 3.8e-5 -0.00085 +In 0.00182 5.84843 2.92653 0.000336 -0.000391 -5.7e-5 +In 2.92533 17.55175 11.7125 -0.000935 -0.000451 0.00045 +In 17.55873 2.9212 5.85004 -0.000124 0.001566 -0.000475 +In 2.92572 11.70958 0.00042 3.8e-5 0.001562 -0.00085 +In 5.84843 0.00182 2.92653 -0.000391 0.000336 -5.7e-5 +In 2.9212 17.55873 5.85004 0.001566 -0.000124 -0.000475 +In 5.84582 2.91876 17.55554 -3.7e-5 0.000846 8.0e-5 +In 2.91876 5.84582 17.55554 0.000846 -3.7e-5 8.0e-5 +In 0.0 -0.0 8.77801 0.0 -0.0 0.006446 +In 0.0 8.78064 17.55112 0.0 -0.0 -5.5e-5 +In 8.78064 -0.0 17.55112 0.0 -0.0 -5.5e-5 +In 0.0 -0.0 14.63835 0.0 -0.0 0.000981 +In 0.00134 14.63695 0.00416 -7.1e-5 0.000867 -0.000184 +In 14.63695 0.00134 0.00416 0.000867 -7.1e-5 -0.000184 +In 0.0 -0.0 2.92802 0.0 -0.0 6.0e-6 +In 17.55993 2.92432 0.00416 7.1e-5 -0.000867 -0.000184 +In 2.92432 17.55993 0.00416 -0.000867 7.1e-5 -0.000184 +P 10.35846 10.35846 10.38358 0.013054 0.013054 0.017094 +P 10.32734 7.23393 7.19528 -0.00894 0.00894 0.016856 +P 7.23393 10.32734 7.19528 0.00894 -0.00894 0.016856 +P 7.20282 7.20282 10.38358 -0.013054 -0.013054 0.017094 +P 13.16864 10.27851 7.3434 0.011784 -0.003951 -0.001152 +P 13.1798 7.32464 10.24717 -0.000601 -0.005045 -0.001208 +P 10.27851 13.16864 7.3434 -0.003951 0.011784 -0.001152 +P 10.25143 7.30984 13.18025 -0.001616 0.001616 0.003155 +P 7.32464 13.1798 10.24717 -0.005045 -0.000601 -0.001208 +P 7.30984 10.25143 13.18025 0.001616 -0.001616 0.003155 +P 10.25074 10.25074 4.35775 0.00094 0.00094 -0.001754 +P 10.23664 4.38148 10.24717 0.005045 0.000601 -0.001208 +P 4.38148 10.23664 10.24717 0.000601 0.005045 -0.001208 +P 7.31053 7.31053 4.35775 -0.00094 -0.00094 -0.001754 +P 7.28276 4.39263 7.3434 0.003951 -0.011784 -0.001152 +P 4.39263 7.28276 7.3434 -0.011784 0.003951 -0.001152 +P 13.28706 13.28706 10.33184 -0.006681 -0.006681 -0.02009 +P 13.19697 10.24816 13.19874 0.004272 -0.002568 0.006205 +P 10.24816 13.19697 13.19874 -0.002568 0.004272 0.006205 +P 13.22907 7.29451 4.33059 -0.003562 0.008592 0.004948 +P 13.17102 4.39026 7.31603 0.002304 -0.002304 -0.00224 +P 7.29451 13.22907 4.33059 0.008592 -0.003562 0.004948 +P 4.39026 13.17102 7.31603 -0.002304 0.002304 -0.00224 +P 7.31312 4.36431 13.19874 0.002568 -0.004272 0.006205 +P 4.36431 7.31312 13.19874 -0.004272 0.002568 0.006205 +P 10.26677 4.33221 4.33059 -0.008592 0.003562 0.004948 +P 4.33221 10.26677 4.33059 0.003562 -0.008592 0.004948 +P 4.27422 4.27422 10.33184 0.006681 0.006681 -0.02009 +P 16.10137 10.24587 10.24923 0.002956 -0.000811 -0.001075 +P 10.24587 16.10137 10.24923 -0.000811 0.002956 -0.001075 +P 10.24521 10.24521 16.09457 -0.001614 -0.001614 -0.000257 +P 16.10109 7.31721 7.31764 -0.001343 0.000763 -0.000226 +P 13.17003 13.17003 4.39047 0.001317 0.001317 -0.000492 +P 13.17155 4.38973 13.17238 -0.000581 0.000581 -0.00096 +P 7.31721 16.10109 7.31764 0.000763 -0.001343 -0.000226 +P 7.31607 7.31607 16.09457 0.001614 0.001614 -0.000257 +P 4.38973 13.17155 13.17238 0.000581 -0.000581 -0.00096 +P 10.2473 7.31398 1.45102 0.000756 -0.000756 -0.001049 +P 7.31398 10.2473 1.45102 -0.000756 0.000756 -0.001049 +P 10.24407 1.46018 7.31764 -0.000763 0.001343 -0.000226 +P 7.31541 1.45991 10.24923 0.000811 -0.002956 -0.001075 +P 1.46018 10.24407 7.31764 0.001343 -0.000763 -0.000226 +P 1.45991 7.31541 10.24923 -0.002956 0.000811 -0.001075 +P 4.39124 4.39124 4.39047 -0.001317 -0.001317 -0.000492 +P 16.10766 13.17847 7.31801 0.000586 -0.004903 -0.003334 +P 13.17847 16.10766 7.31801 -0.004903 0.000586 -0.003334 +P 16.09743 7.31618 13.17479 0.00046 -0.00104 -0.003053 +P 13.17747 7.31564 16.09983 -0.003835 -0.000373 1.8e-5 +P 7.31618 16.09743 13.17479 -0.00104 0.00046 -0.003053 +P 7.31564 13.17747 16.09983 -0.000373 -0.003835 1.8e-5 +P 16.09954 10.24708 4.38745 0.00275 -0.000814 0.001934 +P 16.09414 4.38797 10.24549 -0.000252 0.002958 -0.001 +P 10.24708 16.09954 4.38745 -0.000814 0.00275 0.001934 +P 10.24564 4.3838 16.09983 0.000373 0.003835 1.8e-5 +P 4.38797 16.09414 10.24549 0.002958 -0.000252 -0.001 +P 4.3838 10.24564 16.09983 0.003835 0.000373 1.8e-5 +P 13.18197 10.24728 1.44991 -0.00278 0.001461 -0.001552 +P 10.24728 13.18197 1.44991 0.001461 -0.00278 -0.001552 +P 13.1733 1.46713 10.24549 -0.002958 0.000252 -0.001 +P 10.24509 1.46385 13.17479 0.00104 -0.00046 -0.003053 +P 1.46713 13.1733 10.24549 0.000252 -0.002958 -0.001 +P 1.46385 10.24509 13.17479 -0.00046 0.00104 -0.003053 +P 7.314 4.37931 1.44991 -0.001461 0.00278 -0.001552 +P 7.31419 1.46173 4.38745 0.000814 -0.00275 0.001934 +P 4.37931 7.314 1.44991 0.00278 -0.001461 -0.001552 +P 4.3828 1.45362 7.31801 0.004903 -0.000586 -0.003334 +P 1.46173 7.31419 4.38745 -0.00275 0.000814 0.001934 +P 1.45362 4.3828 7.31801 -0.000586 0.004903 -0.003334 +P 16.12033 13.1817 13.19232 0.000528 -0.002136 -0.000399 +P 13.1817 16.12033 13.19232 -0.002136 0.000528 -0.000399 +P 13.17675 13.17675 16.09702 -0.002178 -0.002178 0.001248 +P 16.10081 4.38493 4.38836 -9.2e-5 0.00146 0.00232 +P 4.38493 16.10081 4.38836 0.00146 -9.2e-5 0.00232 +P 4.38453 4.38453 16.09702 0.002178 0.002178 0.001248 +P 13.17869 4.38258 1.45749 -0.001641 0.001641 0.00105 +P 13.17634 1.46046 4.38836 -0.00146 9.2e-5 0.00232 +P 4.38258 13.17869 1.45749 0.001641 -0.001641 0.00105 +P 1.46046 13.17634 4.38836 9.2e-5 -0.00146 0.00232 +P 4.37957 1.44094 13.19232 0.002136 -0.000528 -0.000399 +P 1.44094 4.37957 13.19232 -0.000528 0.002136 -0.000399 +P 16.12041 16.12041 10.26145 0.002412 0.002412 -0.005489 +P 16.10788 10.25096 16.10106 -0.002085 -0.002668 -3.0e-6 +P 10.25096 16.10788 16.10106 -0.002668 -0.002085 -3.0e-6 +P 16.11622 7.30837 1.44751 -0.0019 0.002844 0.003163 +P 16.09991 1.46137 7.31646 -0.003551 0.003551 -0.002323 +P 7.30837 16.11622 1.44751 0.002844 -0.0019 0.003163 +P 1.46137 16.09991 7.31646 0.003551 -0.003551 -0.002323 +P 7.31032 1.4534 16.10106 0.002668 0.002085 -3.0e-6 +P 1.4534 7.31032 16.10106 0.002085 0.002668 -3.0e-6 +P 10.25291 1.44505 1.44751 -0.002844 0.0019 0.003163 +P 1.44505 10.25291 1.44751 0.0019 -0.002844 0.003163 +P 1.44086 1.44086 10.26145 -0.002412 -0.002412 -0.005489 +P 16.09816 16.09816 4.38915 7.6e-5 7.6e-5 -1.1e-5 +P 16.09309 4.3847 16.10529 -0.000415 0.002383 -0.000974 +P 16.098 13.1756 1.46504 0.000408 0.000157 0.000748 +P 4.3847 16.09309 16.10529 0.002383 -0.000415 -0.000974 +P 13.1756 16.098 1.46504 0.000157 0.000408 0.000748 +P 16.09669 1.46459 13.17981 -0.001252 0.001252 -0.000854 +P 13.17658 1.46818 16.10529 -0.002383 0.000415 -0.000974 +P 1.46459 16.09669 13.17981 0.001252 -0.001252 -0.000854 +P 1.46818 13.17658 16.10529 0.000415 -0.002383 -0.000974 +P 4.38568 1.46327 1.46504 -0.000157 -0.000408 0.000748 +P 1.46327 4.38568 1.46504 -0.000408 -0.000157 0.000748 +P 1.46311 1.46311 4.38915 -7.6e-5 -7.6e-5 -1.1e-5 +P 16.10131 16.10131 16.10467 -0.000166 -0.000166 0.000271 +P 16.09881 1.46247 1.46698 0.000318 -0.000318 6.3e-5 +P 1.46247 16.09881 1.46698 -0.000318 0.000318 6.3e-5 +P 1.45996 1.45996 16.10467 0.000166 0.000166 0.000271 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29107208 stress="-5.78026 0.85874 0.0 0.85874 -5.78026 0.0 0.0 0.0 -5.61171" pbc="T T T" +In 9.81826 9.81826 7.9654 0.002946 0.002946 0.016715 +In 7.74301 7.74301 7.9654 -0.002946 -0.002946 0.016715 +In 11.84931 11.84931 8.90609 0.015794 0.015794 -0.006998 +In 11.74374 8.77143 11.74906 -0.00244 0.009383 -0.006887 +In 8.77143 11.74374 11.74906 0.009383 -0.00244 -0.006887 +In 11.79786 8.78818 5.76751 -0.00565 -0.001801 -0.001557 +In 11.71725 5.84403 8.80355 -0.009716 0.009716 -0.010189 +In 8.78818 11.79786 5.76751 -0.001801 -0.00565 -0.001557 +In 8.78984 5.81753 11.74906 -0.009383 0.00244 -0.006887 +In 5.84403 11.71725 8.80355 0.009716 -0.009716 -0.010189 +In 5.81753 8.78984 11.74906 0.00244 -0.009383 -0.006887 +In 8.77309 5.76342 5.76751 0.001801 0.00565 -0.001557 +In 5.76342 8.77309 5.76751 0.00565 0.001801 -0.001557 +In 5.71197 5.71197 8.90609 -0.015794 -0.015794 -0.006998 +In 14.64075 8.7895 8.77425 -0.002153 0.001002 0.001633 +In 8.7895 14.64075 8.77425 0.001002 -0.002153 0.001633 +In 8.78064 8.78064 14.63032 -0.0 0.0 0.001876 +In 8.78064 8.78064 2.9016 -0.0 0.0 0.002641 +In 8.77177 2.92053 8.77425 -0.001002 0.002153 0.001633 +In 2.92053 8.77177 8.77425 0.002153 -0.001002 0.001633 +In 14.67053 11.70398 11.74514 -0.001074 0.004384 -0.002041 +In 11.70398 14.67053 11.74514 0.004384 -0.001074 -0.002041 +In 11.71191 11.71191 14.63768 0.001427 0.001427 0.001823 +In 14.64317 11.71369 5.8567 -0.002688 -0.002304 0.001313 +In 11.71369 14.64317 5.8567 -0.002304 -0.002688 0.001313 +In 14.6352 5.85344 11.71085 -0.000578 0.000293 -0.002163 +In 11.71225 5.84902 14.64221 -0.000995 0.000995 -0.000646 +In 5.85344 14.6352 11.71085 0.000293 -0.000578 -0.002163 +In 5.84902 11.71225 14.64221 0.000995 -0.000995 -0.000646 +In 14.6453 5.84687 5.85585 -0.00088 0.002862 -0.004492 +In 11.71615 11.71615 2.90164 -0.002168 -0.002168 0.00261 +In 11.70783 2.92608 11.71085 -0.000293 0.000578 -0.002163 +In 5.84687 14.6453 5.85585 0.002862 -0.00088 -0.004492 +In 5.84937 5.84937 14.63768 -0.001427 -0.001427 0.001823 +In 2.92608 11.70783 11.71085 0.000578 -0.000293 -0.002163 +In 11.71331 5.84796 2.90263 -1.0e-5 1.0e-5 0.002406 +In 11.7144 2.91598 5.85585 -0.002862 0.00088 -0.004492 +In 5.84796 11.71331 2.90263 1.0e-5 -1.0e-5 0.002406 +In 2.91598 11.7144 5.85585 0.00088 -0.002862 -0.004492 +In 5.8573 2.89074 11.74514 -0.004384 0.001074 -0.002041 +In 2.89074 5.8573 11.74514 0.001074 -0.004384 -0.002041 +In 5.84512 5.84512 2.90164 0.002168 0.002168 0.00261 +In 5.84758 2.9181 5.8567 0.002304 0.002688 0.001313 +In 2.9181 5.84758 5.8567 0.002688 0.002304 0.001313 +In 14.68634 14.68634 8.76996 -0.004382 -0.004382 0.008023 +In 14.65111 8.78106 14.65048 -0.000269 0.002564 -0.000184 +In 8.78106 14.65111 14.65048 0.002564 -0.000269 -0.000184 +In 14.66903 8.78869 2.88945 -0.003505 -0.003044 0.003019 +In 14.6363 2.92498 8.77643 -0.001098 0.001098 0.000419 +In 8.78869 14.66903 2.88945 -0.003044 -0.003505 0.003019 +In 8.78021 2.91017 14.65048 -0.002564 0.000269 -0.000184 +In 2.92498 14.6363 8.77643 0.001098 -0.001098 0.000419 +In 2.91017 8.78021 14.65048 0.000269 -0.002564 -0.000184 +In 8.77259 2.89225 2.88945 0.003044 0.003505 0.003019 +In 2.89225 8.77259 2.88945 0.003505 0.003044 0.003019 +In 2.87493 2.87493 8.76996 0.004382 0.004382 0.008023 +In 0.00231 11.71054 8.78553 0.000852 -9.2e-5 -0.000775 +In 0.0 8.78064 11.71406 -0.0 0.0 -0.000428 +In 11.71054 0.00231 8.78553 -9.2e-5 0.000852 -0.000775 +In 8.78064 -0.0 11.71406 -0.0 0.0 -0.000428 +In 11.71246 8.78278 17.55503 0.000136 -0.000179 -0.001142 +In 8.78278 11.71246 17.55503 -0.000179 0.000136 -0.001142 +In 0.0 8.78064 5.84961 -0.0 0.0 -0.000397 +In 17.55897 5.85073 8.78553 -0.000852 9.2e-5 -0.000775 +In 8.78064 -0.0 5.84961 -0.0 0.0 -0.000397 +In 5.85073 17.55897 8.78553 9.2e-5 -0.000852 -0.000775 +In 8.7785 5.84881 17.55503 0.000179 -0.000136 -0.001142 +In 5.84881 8.7785 17.55503 -0.000136 0.000179 -0.001142 +In 14.64081 14.64081 14.64073 0.000381 0.000381 0.000257 +In 14.63391 14.63391 2.92947 -0.000522 -0.000522 0.000926 +In 14.63337 2.92791 14.63729 0.000159 -0.000159 0.000708 +In 2.92791 14.63337 14.63729 -0.000159 0.000159 0.000708 +In 14.63648 2.9248 2.92734 -2.3e-5 2.3e-5 0.000543 +In 2.9248 14.63648 2.92734 2.3e-5 -2.3e-5 0.000543 +In 2.92046 2.92046 14.64073 -0.000381 -0.000381 0.000257 +In 2.92736 2.92736 2.92947 0.000522 0.000522 0.000926 +In 0.00959 14.63597 11.71249 0.000362 0.000794 -0.000442 +In 0.01431 11.71074 14.64482 0.000155 0.000294 0.000297 +In 14.63597 0.00959 11.71249 0.000794 0.000362 -0.000442 +In 14.64245 11.71544 17.55564 -0.000417 -1.5e-5 -0.000411 +In 11.71074 0.01431 14.64482 0.000294 0.000155 0.000297 +In 11.71544 14.64245 17.55564 -1.5e-5 -0.000417 -0.000411 +In 0.00248 14.63998 5.85004 0.000277 -0.001674 -0.000102 +In 14.63998 0.00248 5.85004 -0.001674 0.000277 -0.000102 +In 17.54696 5.85053 14.64482 -0.000155 -0.000294 0.000297 +In 14.63553 5.85167 0.00037 -0.00036 2.9e-5 -0.000301 +In 17.55938 11.71284 2.92653 0.000517 9.6e-5 0.000304 +In 5.85053 17.54696 14.64482 -0.000294 -0.000155 0.000297 +In 5.85167 14.63553 0.00037 2.9e-5 -0.00036 -0.000301 +In 11.71284 17.55938 2.92653 9.6e-5 0.000517 0.000304 +In 17.55169 2.92531 11.71249 -0.000362 -0.000794 -0.000442 +In 11.70961 2.92574 0.00037 -2.9e-5 0.00036 -0.000301 +In 0.00189 5.84844 2.92653 -0.000517 -9.6e-5 0.000304 +In 2.92531 17.55169 11.71249 -0.000794 -0.000362 -0.000442 +In 17.5588 2.9213 5.85004 -0.000277 0.001674 -0.000102 +In 2.92574 11.70961 0.00037 0.00036 -2.9e-5 -0.000301 +In 5.84844 0.00189 2.92653 -9.6e-5 -0.000517 0.000304 +In 2.9213 17.5588 5.85004 0.001674 -0.000277 -0.000102 +In 5.84583 2.91882 17.55564 1.5e-5 0.000417 -0.000411 +In 2.91882 5.84583 17.55564 0.000417 1.5e-5 -0.000411 +In 0.0 -0.0 8.77801 -0.0 0.0 0.003046 +In 0.0 8.78064 17.55116 -0.0 0.0 0.000675 +In 8.78064 -0.0 17.55116 -0.0 0.0 0.000675 +In 0.0 -0.0 14.6384 -0.0 0.0 0.00055 +In 0.00135 14.637 0.00413 0.000204 0.000126 -1.0e-5 +In 14.637 0.00135 0.00413 0.000126 0.000204 -1.0e-5 +In 0.0 -0.0 2.92799 -0.0 0.0 0.000621 +In 17.55993 2.92427 0.00413 -0.000204 -0.000126 -1.0e-5 +In 2.92427 17.55993 0.00413 -0.000126 -0.000204 -1.0e-5 +P 10.36035 10.36035 10.38396 0.009193 0.009193 0.009136 +P 10.32574 7.23554 7.19632 -0.002158 0.002158 0.011725 +P 7.23554 10.32574 7.19632 0.002158 -0.002158 0.011725 +P 7.20092 7.20092 10.38396 -0.009193 -0.009193 0.009136 +P 13.16878 10.27824 7.34338 0.011265 -0.002472 -0.001162 +P 13.17969 7.32441 10.24708 -0.002855 -0.003377 -0.002305 +P 10.27824 13.16878 7.34338 -0.002472 0.011265 -0.001162 +P 10.25123 7.31004 13.18034 -0.000644 0.000644 0.000187 +P 7.32441 13.17969 10.24708 -0.003377 -0.002855 -0.002305 +P 7.31004 10.25123 13.18034 0.000644 -0.000644 0.000187 +P 10.25074 10.25074 4.35785 -5.1e-5 -5.1e-5 -0.001325 +P 10.23686 4.38159 10.24708 0.003377 0.002855 -0.002305 +P 4.38159 10.23686 10.24708 0.002855 0.003377 -0.002305 +P 7.31053 7.31053 4.35785 5.1e-5 5.1e-5 -0.001325 +P 7.28304 4.39249 7.34338 0.002472 -0.011265 -0.001162 +P 4.39249 7.28304 7.34338 -0.011265 0.002472 -0.001162 +P 13.28647 13.28647 10.33093 0.001317 0.001317 -0.00903 +P 13.1972 10.24827 13.19902 0.003456 -0.001277 0.003994 +P 10.24827 13.1972 13.19902 -0.001277 0.003456 0.003994 +P 13.22853 7.29511 4.33109 -0.002809 0.00522 0.002631 +P 13.1711 4.39017 7.31573 0.000176 -0.000176 -0.002036 +P 7.29511 13.22853 4.33109 0.00522 -0.002809 0.002631 +P 4.39017 13.1711 7.31573 -0.000176 0.000176 -0.002036 +P 7.313 4.36408 13.19902 0.001277 -0.003456 0.003994 +P 4.36408 7.313 13.19902 -0.003456 0.001277 0.003994 +P 10.26616 4.33275 4.33109 -0.00522 0.002809 0.002631 +P 4.33275 10.26616 4.33109 0.002809 -0.00522 0.002631 +P 4.2748 4.2748 10.33093 -0.001317 -0.001317 -0.00903 +P 16.1015 10.24587 10.24919 0.001943 -0.000177 -0.00077 +P 10.24587 16.1015 10.24919 -0.000177 0.001943 -0.00077 +P 10.24511 10.24511 16.09448 -0.000728 -0.000728 0.000918 +P 16.10098 7.3173 7.3176 -0.001988 0.0009 6.6e-5 +P 13.17004 13.17004 4.39048 0.000329 0.000329 0.000293 +P 13.17151 4.38976 13.17231 -4.7e-5 4.7e-5 -0.000789 +P 7.3173 16.10098 7.3176 0.0009 -0.001988 6.6e-5 +P 7.31617 7.31617 16.09448 0.000728 0.000728 0.000918 +P 4.38976 13.17151 13.17231 4.7e-5 -4.7e-5 -0.000789 +P 10.24734 7.31393 1.45095 0.000409 -0.000409 0.000705 +P 7.31393 10.24734 1.45095 -0.000409 0.000409 0.000705 +P 10.24398 1.4603 7.3176 -0.0009 0.001988 6.6e-5 +P 7.31541 1.45977 10.24919 0.000177 -0.001943 -0.00077 +P 1.4603 10.24398 7.3176 0.001988 -0.0009 6.6e-5 +P 1.45977 7.31541 10.24919 -0.001943 0.000177 -0.00077 +P 4.39124 4.39124 4.39048 -0.000329 -0.000329 0.000293 +P 16.10762 13.1782 7.31789 -0.000869 -0.002958 -0.001885 +P 13.1782 16.10762 7.31789 -0.002958 -0.000869 -0.001885 +P 16.09742 7.31613 13.1746 5.9e-5 -0.000742 -0.001873 +P 13.17727 7.31563 16.09978 -0.002036 -0.000255 -0.00012 +P 7.31613 16.09742 13.1746 -0.000742 5.9e-5 -0.001873 +P 7.31563 13.17727 16.09978 -0.000255 -0.002036 -0.00012 +P 16.09963 10.24703 4.38757 0.001216 -0.000308 0.000831 +P 16.09412 4.38813 10.24542 3.3e-5 0.001738 -0.000578 +P 10.24703 16.09963 4.38757 -0.000308 0.001216 0.000831 +P 10.24565 4.38401 16.09978 0.000255 0.002036 -0.00012 +P 4.38813 16.09412 10.24542 0.001738 3.3e-5 -0.000578 +P 4.38401 10.24565 16.09978 0.002036 0.000255 -0.00012 +P 13.18179 10.24733 1.44987 -0.002255 0.000898 -0.000328 +P 10.24733 13.18179 1.44987 0.000898 -0.002255 -0.000328 +P 13.17314 1.46715 10.24542 -0.001738 -3.3e-5 -0.000578 +P 10.24514 1.46385 13.1746 0.000742 -5.9e-5 -0.001873 +P 1.46715 13.17314 10.24542 -3.3e-5 -0.001738 -0.000578 +P 1.46385 10.24514 13.1746 -5.9e-5 0.000742 -0.001873 +P 7.31394 4.37949 1.44987 -0.000898 0.002255 -0.000328 +P 7.31425 1.46164 4.38757 0.000308 -0.001216 0.000831 +P 4.37949 7.31394 1.44987 0.002255 -0.000898 -0.000328 +P 4.38308 1.45365 7.31789 0.002958 0.000869 -0.001885 +P 1.46164 7.31425 4.38757 -0.001216 0.000308 0.000831 +P 1.45365 4.38308 7.31789 0.000869 0.002958 -0.001885 +P 16.12039 13.18166 13.19232 -0.000369 -0.000391 -0.001045 +P 13.18166 16.12039 13.19232 -0.000391 -0.000369 -0.001045 +P 13.17668 13.17668 16.09708 -0.00098 -0.00098 0.00122 +P 16.1008 4.38502 4.38845 -0.000297 0.001354 0.000804 +P 4.38502 16.1008 4.38845 0.001354 -0.000297 0.000804 +P 4.3846 4.3846 16.09708 0.00098 0.00098 0.00122 +P 13.17864 4.38264 1.45755 -0.001276 0.001276 0.001481 +P 13.17625 1.46048 4.38845 -0.001354 0.000297 0.000804 +P 4.38264 13.17864 1.45755 0.001276 -0.001276 0.001481 +P 1.46048 13.17625 4.38845 0.000297 -0.001354 0.000804 +P 4.37961 1.44088 13.19232 0.000391 0.000369 -0.001045 +P 1.44088 4.37961 13.19232 0.000369 0.000391 -0.001045 +P 16.12046 16.12046 10.26127 0.001427 0.001427 -0.003674 +P 16.10778 10.25088 16.10106 -0.00109 -0.001902 0.000239 +P 10.25088 16.10778 16.10106 -0.001902 -0.00109 0.000239 +P 16.11607 7.30848 1.44771 -0.001814 0.001985 0.002214 +P 16.09969 1.46159 7.31634 -0.002004 0.002004 -0.001054 +P 7.30848 16.11607 1.44771 0.001985 -0.001814 0.002214 +P 1.46159 16.09969 7.31634 0.002004 -0.002004 -0.001054 +P 7.31039 1.4535 16.10106 0.001902 0.00109 0.000239 +P 1.4535 7.31039 16.10106 0.00109 0.001902 0.000239 +P 10.2528 1.44521 1.44771 -0.001985 0.001814 0.002214 +P 1.44521 10.2528 1.44771 0.001814 -0.001985 0.002214 +P 1.44082 1.44082 10.26127 -0.001427 -0.001427 -0.003674 +P 16.09817 16.09817 4.38917 -5.6e-5 -5.6e-5 -0.000126 +P 16.09308 4.38477 16.10526 1.2e-5 0.001513 -0.000793 +P 16.09802 13.17562 1.46506 0.000136 0.000196 0.000344 +P 4.38477 16.09308 16.10526 0.001513 1.2e-5 -0.000793 +P 13.17562 16.09802 1.46506 0.000196 0.000136 0.000344 +P 16.09665 1.46463 13.17982 -0.000842 0.000842 -0.000621 +P 13.1765 1.46819 16.10526 -0.001513 -1.2e-5 -0.000793 +P 1.46463 16.09665 13.17982 0.000842 -0.000842 -0.000621 +P 1.46819 13.1765 16.10526 -1.2e-5 -0.001513 -0.000793 +P 4.38566 1.46325 1.46506 -0.000196 -0.000136 0.000344 +P 1.46325 4.38566 1.46506 -0.000136 -0.000196 0.000344 +P 1.46311 1.46311 4.38917 5.6e-5 5.6e-5 -0.000126 +P 16.10133 16.10133 16.1047 -0.000159 -0.000159 -7.7e-5 +P 16.09883 1.46244 1.467 0.00027 -0.00027 -0.000392 +P 1.46244 16.09883 1.467 -0.00027 0.00027 -0.000392 +P 1.45995 1.45995 16.1047 0.000159 0.000159 -7.7e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29137831 stress="-5.77844 0.86338 0.0 0.86338 -5.77844 0.0 0.0 0.0 -5.6348" pbc="T T T" +In 9.81903 9.81903 7.96504 0.006833 0.006833 0.039328 +In 7.74224 7.74224 7.96504 -0.006833 -0.006833 0.039328 +In 11.85099 11.85099 8.90392 0.002081 0.002081 -0.009913 +In 11.74399 8.77191 11.74927 -0.002617 0.006724 -0.008506 +In 8.77191 11.74399 11.74927 0.006724 -0.002617 -0.008506 +In 11.7973 8.78862 5.76836 -0.007344 -0.004154 -0.003777 +In 11.71644 5.84484 8.80165 -0.006829 0.006829 -0.002912 +In 8.78862 11.7973 5.76836 -0.004154 -0.007344 -0.003777 +In 8.78936 5.81729 11.74927 -0.006724 0.002617 -0.008506 +In 5.84484 11.71644 8.80165 0.006829 -0.006829 -0.002912 +In 5.81729 8.78936 11.74927 0.002617 -0.006724 -0.008506 +In 8.77265 5.76397 5.76836 0.004154 0.007344 -0.003777 +In 5.76397 8.77265 5.76836 0.007344 0.004154 -0.003777 +In 5.71029 5.71029 8.90392 -0.002081 -0.002081 -0.009913 +In 14.64059 8.78971 8.77456 0.00023 -0.003555 0.003063 +In 8.78971 14.64059 8.77456 -0.003555 0.00023 0.003063 +In 8.78064 8.78064 14.63042 0.0 -0.0 0.001805 +In 8.78064 8.78064 2.90163 0.0 -0.0 0.000752 +In 8.77156 2.92068 8.77456 0.003555 -0.00023 0.003063 +In 2.92068 8.77156 8.77456 -0.00023 0.003555 0.003063 +In 14.6707 11.70423 11.74496 -0.00401 0.003019 -0.003186 +In 11.70423 14.6707 11.74496 0.003019 -0.00401 -0.003186 +In 11.71192 11.71192 14.6379 0.000807 0.000807 0.001274 +In 14.64274 11.71321 5.85688 0.001293 8.3e-5 -0.002441 +In 11.71321 14.64274 5.85688 8.3e-5 0.001293 -0.002441 +In 14.63499 5.85349 11.71063 0.000417 -0.000445 -0.001237 +In 11.71221 5.84906 14.64193 -0.001906 0.001906 -0.000282 +In 5.85349 14.63499 11.71063 -0.000445 0.000417 -0.001237 +In 5.84906 11.71221 14.64193 0.001906 -0.001906 -0.000282 +In 14.645 5.84727 5.85538 0.000437 0.00241 -0.002264 +In 11.71583 11.71583 2.90208 0.000893 0.000893 -0.000655 +In 11.70778 2.92629 11.71063 0.000445 -0.000417 -0.001237 +In 5.84727 14.645 5.85538 0.00241 0.000437 -0.002264 +In 5.84935 5.84935 14.6379 -0.000807 -0.000807 0.001274 +In 2.92629 11.70778 11.71063 -0.000417 0.000445 -0.001237 +In 11.71331 5.84797 2.90294 -0.000962 0.000962 0.003038 +In 11.71401 2.91628 5.85538 -0.00241 -0.000437 -0.002264 +In 5.84797 11.71331 2.90294 0.000962 -0.000962 0.003038 +In 2.91628 11.71401 5.85538 -0.000437 -0.00241 -0.002264 +In 5.85705 2.89058 11.74496 -0.003019 0.00401 -0.003186 +In 2.89058 5.85705 11.74496 0.00401 -0.003019 -0.003186 +In 5.84545 5.84545 2.90208 -0.000893 -0.000893 -0.000655 +In 5.84806 2.91853 5.85688 -8.3e-5 -0.001293 -0.002441 +In 2.91853 5.84806 5.85688 -0.001293 -8.3e-5 -0.002441 +In 14.68595 14.68595 8.77044 -0.001701 -0.001701 0.00208 +In 14.65096 8.78114 14.65025 0.001979 -0.00085 0.002566 +In 8.78114 14.65096 14.65025 -0.00085 0.001979 0.002566 +In 14.66861 8.78872 2.88978 -0.002632 -0.001028 0.00235 +In 14.63608 2.92519 8.77659 -0.000664 0.000664 0.000535 +In 8.78872 14.66861 2.88978 -0.001028 -0.002632 0.00235 +In 8.78014 2.91031 14.65025 0.00085 -0.001979 0.002566 +In 2.92519 14.63608 8.77659 0.000664 -0.000664 0.000535 +In 2.91031 8.78014 14.65025 -0.001979 0.00085 0.002566 +In 8.77256 2.89267 2.88978 0.001028 0.002632 0.00235 +In 2.89267 8.77256 2.88978 0.002632 0.001028 0.00235 +In 2.87532 2.87532 8.77044 0.001701 0.001701 0.00208 +In 0.00237 11.7104 8.78538 0.001635 -0.000166 -0.001792 +In 0.0 8.78064 11.71392 0.0 -0.0 0.000718 +In 11.7104 0.00237 8.78538 -0.000166 0.001635 -0.001792 +In 8.78064 -0.0 11.71392 0.0 -0.0 0.000718 +In 11.71232 8.78274 17.55506 0.000287 0.000526 -0.002289 +In 8.78274 11.71232 17.55506 0.000526 0.000287 -0.002289 +In 0.0 8.78064 5.84966 0.0 -0.0 0.001082 +In 17.5589 5.85087 8.78538 -0.001635 0.000166 -0.001792 +In 8.78064 -0.0 5.84966 0.0 -0.0 0.001082 +In 5.85087 17.5589 8.78538 0.000166 -0.001635 -0.001792 +In 8.77853 5.84895 17.55506 -0.000526 -0.000287 -0.002289 +In 5.84895 8.77853 17.55506 -0.000287 -0.000526 -0.002289 +In 14.64088 14.64088 14.64079 -0.00107 -0.00107 0.000105 +In 14.63386 14.63386 2.92952 0.000129 0.000129 0.000792 +In 14.63334 2.92793 14.63732 -0.000618 0.000618 0.000231 +In 2.92793 14.63334 14.63732 0.000618 -0.000618 0.000231 +In 14.63656 2.92471 2.92728 -0.001122 0.001122 0.002456 +In 2.92471 14.63656 2.92728 0.001122 -0.001122 0.002456 +In 2.92039 2.92039 14.64079 0.00107 0.00107 0.000105 +In 2.92742 2.92742 2.92952 -0.000129 -0.000129 0.000792 +In 0.00969 14.636 11.71247 -1.1e-5 0.000438 -0.001924 +In 0.01427 11.71079 14.64471 0.000526 -0.002777 0.001617 +In 14.636 0.00969 11.71247 0.000438 -1.1e-5 -0.001924 +In 14.64235 11.71542 17.5558 0.00039 -9.6e-5 -0.001317 +In 11.71079 0.01427 14.64471 -0.002777 0.000526 0.001617 +In 11.71542 14.64235 17.5558 -9.6e-5 0.00039 -0.001317 +In 0.00237 14.63981 5.85004 0.000839 -0.00152 0.000406 +In 14.63981 0.00237 5.85004 -0.00152 0.000839 0.000406 +In 17.54701 5.85048 14.64471 -0.000526 0.002777 0.001617 +In 14.63549 5.85162 0.00028 -0.000731 0.002624 0.000782 +In 17.55927 11.71283 2.92653 0.001852 -0.000426 0.000878 +In 5.85048 17.54701 14.64471 0.002777 -0.000526 0.001617 +In 5.85162 14.63549 0.00028 0.002624 -0.000731 0.000782 +In 11.71283 17.55927 2.92653 -0.000426 0.001852 0.000878 +In 17.55158 2.92528 11.71247 1.1e-5 -0.000438 -0.001924 +In 11.70965 2.92578 0.00028 -0.002624 0.000731 0.000782 +In 0.00201 5.84845 2.92653 -0.001852 0.000426 0.000878 +In 2.92528 17.55158 11.71247 -0.000438 1.1e-5 -0.001924 +In 17.55891 2.92147 5.85004 -0.000839 0.00152 0.000406 +In 2.92578 11.70965 0.00028 0.000731 -0.002624 0.000782 +In 5.84845 0.00201 2.92653 0.000426 -0.001852 0.000878 +In 2.92147 17.55891 5.85004 0.00152 -0.000839 0.000406 +In 5.84585 2.91893 17.5558 9.6e-5 -0.00039 -0.001317 +In 2.91893 5.84585 17.5558 -0.00039 9.6e-5 -0.001317 +In 0.0 -0.0 8.77802 0.0 -0.0 -0.002979 +In 0.0 8.78064 17.55122 0.0 -0.0 0.001519 +In 8.78064 -0.0 17.55122 0.0 -0.0 0.001519 +In 0.0 -0.0 14.63847 0.0 -0.0 -0.00071 +In 0.00135 14.63709 0.0041 0.000634 -0.001046 0.000259 +In 14.63709 0.00135 0.0041 -0.001046 0.000634 0.000259 +In 0.0 -0.0 2.92794 0.0 -0.0 0.001819 +In 17.55992 2.92419 0.0041 -0.000634 0.001046 0.000259 +In 2.92419 17.55992 0.0041 0.001046 -0.000634 0.000259 +P 10.36351 10.36351 10.38457 0.002729 0.002729 -0.003683 +P 10.32307 7.23821 7.19806 0.009371 -0.009371 0.003247 +P 7.23821 10.32307 7.19806 -0.009371 0.009371 0.003247 +P 7.19777 7.19777 10.38457 -0.002729 -0.002729 -0.003683 +P 13.16901 10.27777 7.34335 0.010642 3.5e-5 -0.001165 +P 13.1795 7.32403 10.24693 -0.006555 -0.00057 -0.004175 +P 10.27777 13.16901 7.34335 3.5e-5 0.010642 -0.001165 +P 10.2509 7.31038 13.1805 0.000924 -0.000924 -0.004692 +P 7.32403 13.1795 10.24693 -0.00057 -0.006555 -0.004175 +P 7.31038 10.2509 13.1805 -0.000924 0.000924 -0.004692 +P 10.25074 10.25074 4.35801 -0.001696 -0.001696 -0.000674 +P 10.23724 4.38177 10.24693 0.00057 0.006555 -0.004175 +P 4.38177 10.23724 10.24693 0.006555 0.00057 -0.004175 +P 7.31054 7.31054 4.35801 0.001696 0.001696 -0.000674 +P 7.2835 4.39227 7.34335 -3.5e-5 -0.010642 -0.001165 +P 4.39227 7.2835 7.34335 -0.010642 -3.5e-5 -0.001165 +P 13.28549 13.28549 10.32943 0.014692 0.014692 0.009271 +P 13.19758 10.24846 13.19948 0.002128 0.000851 0.000366 +P 10.24846 13.19758 13.19948 0.000851 0.002128 0.000366 +P 13.22763 7.29612 4.33192 -0.001462 -0.000425 -0.001275 +P 13.17124 4.39003 7.31524 -0.003383 0.003383 -0.001763 +P 7.29612 13.22763 4.33192 -0.000425 -0.001462 -0.001275 +P 4.39003 13.17124 7.31524 0.003383 -0.003383 -0.001763 +P 7.31281 4.36369 13.19948 -0.000851 -0.002128 0.000366 +P 4.36369 7.31281 13.19948 -0.002128 -0.000851 0.000366 +P 10.26516 4.33365 4.33192 0.000425 0.001462 -0.001275 +P 4.33365 10.26516 4.33192 0.001462 0.000425 -0.001275 +P 4.27578 4.27578 10.32943 -0.014692 -0.014692 0.009271 +P 16.10172 10.24587 10.24912 0.000276 0.000879 -0.000316 +P 10.24587 16.10172 10.24912 0.000879 0.000276 -0.000316 +P 10.24494 10.24494 16.09433 0.00074 0.00074 0.002898 +P 16.10079 7.31745 7.31754 -0.003064 0.001146 0.000527 +P 13.17004 13.17004 4.39049 -0.001308 -0.001308 0.001612 +P 13.17145 4.38982 13.1722 0.000837 -0.000837 -0.000508 +P 7.31745 16.10079 7.31754 0.001146 -0.003064 0.000527 +P 7.31634 7.31634 16.09433 -0.00074 -0.00074 0.002898 +P 4.38982 13.17145 13.1722 -0.000837 0.000837 -0.000508 +P 10.24742 7.31386 1.45083 -0.000159 0.000159 0.003615 +P 7.31386 10.24742 1.45083 0.000159 -0.000159 0.003615 +P 10.24383 1.46048 7.31754 -0.001146 0.003064 0.000527 +P 7.3154 1.45955 10.24912 -0.000879 -0.000276 -0.000316 +P 1.46048 10.24383 7.31754 0.003064 -0.001146 0.000527 +P 1.45955 7.3154 10.24912 -0.000276 -0.000879 -0.000316 +P 4.39123 4.39123 4.39049 0.001308 0.001308 0.001612 +P 16.10756 13.17774 7.31769 -0.003289 0.000158 0.000501 +P 13.17774 16.10756 7.31769 0.000158 -0.003289 0.000501 +P 16.09742 7.31606 13.17428 -0.000581 -0.000261 6.7e-5 +P 13.17693 7.31562 16.09968 0.000903 -7.1e-5 -0.000308 +P 7.31606 16.09742 13.17428 -0.000261 -0.000581 6.7e-5 +P 7.31562 13.17693 16.09968 -7.1e-5 0.000903 -0.000308 +P 16.09978 10.24693 4.38777 -0.001297 0.000508 -0.000962 +P 16.09409 4.38841 10.24531 0.000522 -0.000254 0.000125 +P 10.24693 16.09978 4.38777 0.000508 -0.001297 -0.000962 +P 10.24566 4.38435 16.09968 7.1e-5 -0.000903 -0.000308 +P 4.38841 16.09409 10.24531 -0.000254 0.000522 0.000125 +P 4.38435 10.24566 16.09968 -0.000903 7.1e-5 -0.000308 +P 13.18149 10.24742 1.4498 -0.001428 -3.2e-5 0.001671 +P 10.24742 13.18149 1.4498 -3.2e-5 -0.001428 0.001671 +P 13.17287 1.46718 10.24531 0.000254 -0.000522 0.000125 +P 10.24522 1.46385 13.17428 0.000261 0.000581 6.7e-5 +P 1.46718 13.17287 10.24531 -0.000522 0.000254 0.000125 +P 1.46385 10.24522 13.17428 0.000581 0.000261 6.7e-5 +P 7.31385 4.37979 1.4498 3.2e-5 0.001428 0.001671 +P 7.31434 1.46149 4.38777 -0.000508 0.001297 -0.000962 +P 4.37979 7.31385 1.4498 0.001428 3.2e-5 0.001671 +P 4.38353 1.45371 7.31769 -0.000158 0.003289 0.000501 +P 1.46149 7.31434 4.38777 0.001297 -0.000508 -0.000962 +P 1.45371 4.38353 7.31769 0.003289 -0.000158 0.000501 +P 16.12048 13.1816 13.19231 -0.001862 0.002486 -0.002147 +P 13.1816 16.12048 13.19231 0.002486 -0.001862 -0.002147 +P 13.17657 13.17657 16.09719 0.000959 0.000959 0.001172 +P 16.10077 4.38517 4.3886 -0.000637 0.001198 -0.001703 +P 4.38517 16.10077 4.3886 0.001198 -0.000637 -0.001703 +P 4.38471 4.38471 16.09719 -0.000959 -0.000959 0.001172 +P 13.17854 4.38273 1.45764 -0.000698 0.000698 0.002207 +P 13.1761 1.4605 4.3886 -0.001198 0.000637 -0.001703 +P 4.38273 13.17854 1.45764 0.000698 -0.000698 0.002207 +P 1.4605 13.1761 4.3886 0.000637 -0.001198 -0.001703 +P 4.37967 1.44079 13.19231 -0.002486 0.001862 -0.002147 +P 1.44079 4.37967 13.19231 0.001862 -0.002486 -0.002147 +P 16.12054 16.12054 10.26096 -0.000174 -0.000174 -0.00067 +P 16.1076 10.25076 16.10105 0.000534 -0.000665 0.000622 +P 10.25076 16.1076 16.10105 -0.000665 0.000534 0.000622 +P 16.11581 7.30866 1.44806 -0.00167 0.000563 0.000647 +P 16.09932 1.46195 7.31613 0.000552 -0.000552 0.001031 +P 7.30866 16.11581 1.44806 0.000563 -0.00167 0.000647 +P 1.46195 16.09932 7.31613 -0.000552 0.000552 0.001031 +P 7.31051 1.45367 16.10105 0.000665 -0.000534 0.000622 +P 1.45367 7.31051 16.10105 -0.000534 0.000665 0.000622 +P 10.25261 1.44546 1.44806 -0.000563 0.00167 0.000647 +P 1.44546 10.25261 1.44806 0.00167 -0.000563 0.000647 +P 1.44074 1.44074 10.26096 0.000174 0.000174 -0.00067 +P 16.09818 16.09818 4.38919 -0.000281 -0.000281 -0.000357 +P 16.09306 4.38489 16.1052 0.000718 8.1e-5 -0.000516 +P 16.09806 13.17565 1.46511 -0.000308 0.000262 -0.000317 +P 4.38489 16.09306 16.1052 8.1e-5 0.000718 -0.000516 +P 13.17565 16.09806 1.46511 0.000262 -0.000308 -0.000317 +P 16.09657 1.4647 13.17985 -0.000174 0.000174 -0.000253 +P 13.17638 1.46821 16.1052 -8.1e-5 -0.000718 -0.000516 +P 1.4647 16.09657 13.17985 0.000174 -0.000174 -0.000253 +P 1.46821 13.17638 16.1052 -0.000718 -8.1e-5 -0.000516 +P 4.38563 1.46322 1.46511 -0.000262 0.000308 -0.000317 +P 1.46322 4.38563 1.46511 0.000308 -0.000262 -0.000317 +P 1.4631 1.4631 4.38919 0.000281 0.000281 -0.000357 +P 16.10135 16.10135 16.10475 -0.000146 -0.000146 -0.000663 +P 16.09888 1.4624 1.46702 0.000189 -0.000189 -0.001187 +P 1.4624 16.09888 1.46702 -0.000189 0.000189 -0.001187 +P 1.45992 1.45992 16.10475 0.000146 0.000146 -0.000663 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29183789 stress="-5.76484 0.85841 0.0 0.85841 -5.76484 0.0 0.0 0.0 -5.6052" pbc="T T T" +In 9.81996 9.81996 7.96797 -0.002738 -0.002738 0.022216 +In 7.74132 7.74132 7.96797 0.002738 0.002738 0.022216 +In 11.85198 11.85198 8.90206 0.007681 0.007681 -0.006942 +In 11.7439 8.77268 11.7487 0.001172 0.001434 -0.002191 +In 8.77268 11.7439 11.7487 0.001434 0.001172 -0.002191 +In 11.79645 8.78851 5.76848 -0.006249 -0.000694 0.00191 +In 11.7155 5.84578 8.80049 0.001034 -0.001034 0.001615 +In 8.78851 11.79645 5.76848 -0.000694 -0.006249 0.00191 +In 8.78859 5.81737 11.7487 -0.001434 -0.001172 -0.002191 +In 5.84578 11.7155 8.80049 -0.001034 0.001034 0.001615 +In 5.81737 8.78859 11.7487 -0.001172 -0.001434 -0.002191 +In 8.77277 5.76483 5.76848 0.000694 0.006249 0.00191 +In 5.76483 8.77277 5.76848 0.006249 0.000694 0.00191 +In 5.70929 5.70929 8.90206 -0.007681 -0.007681 -0.006942 +In 14.64054 8.78954 8.77496 0.001495 -0.003868 0.004454 +In 8.78954 14.64054 8.77496 -0.003868 0.001495 0.004454 +In 8.78064 8.78064 14.63062 -0.0 0.0 -0.000554 +In 8.78064 8.78064 2.90171 -0.0 0.0 -0.000983 +In 8.77174 2.92074 8.77496 0.003868 -0.001495 0.004454 +In 2.92074 8.77174 8.77496 -0.001495 0.003868 0.004454 +In 14.67046 11.70459 11.74462 -0.000407 0.000383 -0.00091 +In 11.70459 14.67046 11.74462 0.000383 -0.000407 -0.00091 +In 11.712 11.712 14.63811 0.000441 0.000441 0.000448 +In 14.64263 11.71298 5.85678 0.003376 0.001595 -0.003763 +In 11.71298 14.64263 5.85678 0.001595 0.003376 -0.003763 +In 14.63491 5.85348 11.71042 -0.001464 0.000501 -0.001839 +In 11.71205 5.84923 14.64176 -0.000935 0.000935 -0.001897 +In 5.85348 14.63491 11.71042 0.000501 -0.001464 -0.001839 +In 5.84923 11.71205 14.64176 0.000935 -0.000935 -0.001897 +In 14.64488 5.84765 5.85498 -0.000486 0.000995 -0.00017 +In 11.71574 11.71574 2.90224 0.001028 0.001028 -0.000436 +In 11.70779 2.92636 11.71042 -0.000501 0.001464 -0.001839 +In 5.84765 14.64488 5.85498 0.000995 -0.000486 -0.00017 +In 5.84928 5.84928 14.63811 -0.000441 -0.000441 0.000448 +In 2.92636 11.70779 11.71042 0.001464 -0.000501 -0.001839 +In 11.71323 5.84804 2.90333 -0.000809 0.000809 0.001466 +In 11.71362 2.91639 5.85498 -0.000995 0.000486 -0.00017 +In 5.84804 11.71323 2.90333 0.000809 -0.000809 0.001466 +In 2.91639 11.71362 5.85498 0.000486 -0.000995 -0.00017 +In 5.85669 2.89081 11.74462 -0.000383 0.000407 -0.00091 +In 2.89081 5.85669 11.74462 0.000407 -0.000383 -0.00091 +In 5.84553 5.84553 2.90224 -0.001028 -0.001028 -0.000436 +In 5.84829 2.91864 5.85678 -0.001595 -0.003376 -0.003763 +In 2.91864 5.84829 5.85678 -0.003376 -0.001595 -0.003763 +In 14.68563 14.68563 8.77084 0.003968 0.003968 -0.004364 +In 14.65105 8.78111 14.65035 0.002085 -0.001991 0.001588 +In 8.78111 14.65105 14.65035 -0.001991 0.002085 0.001588 +In 14.66819 8.78865 2.89013 -0.001694 0.000928 0.000631 +In 14.63593 2.92535 8.77671 -0.001675 0.001675 -0.001349 +In 8.78865 14.66819 2.89013 0.000928 -0.001694 0.000631 +In 8.78017 2.91023 14.65035 0.001991 -0.002085 0.001588 +In 2.92535 14.63593 8.77671 0.001675 -0.001675 -0.001349 +In 2.91023 8.78017 14.65035 -0.002085 0.001991 0.001588 +In 8.77263 2.89308 2.89013 -0.000928 0.001694 0.000631 +In 2.89308 8.77263 2.89013 0.001694 -0.000928 0.000631 +In 2.87565 2.87565 8.77084 -0.003968 -0.003968 -0.004364 +In 0.00253 11.71032 8.78516 0.000995 -0.000157 -0.002551 +In 0.0 8.78064 11.7139 -0.0 0.0 0.000747 +In 11.71032 0.00253 8.78516 -0.000157 0.000995 -0.002551 +In 8.78064 -0.0 11.7139 -0.0 0.0 0.000747 +In 11.71228 8.78277 17.55489 0.000152 -0.00047 0.000289 +In 8.78277 11.71228 17.55489 -0.00047 0.000152 0.000289 +In 0.0 8.78064 5.84976 -0.0 0.0 0.001319 +In 17.55874 5.85095 8.78516 -0.000995 0.000157 -0.002551 +In 8.78064 -0.0 5.84976 -0.0 0.0 0.001319 +In 5.85095 17.55874 8.78516 0.000157 -0.000995 -0.002551 +In 8.77851 5.849 17.55489 0.00047 -0.000152 0.000289 +In 5.849 8.77851 17.55489 -0.000152 0.00047 0.000289 +In 14.64083 14.64083 14.64083 -0.000481 -0.000481 -0.000264 +In 14.63384 14.63384 2.92961 -0.000227 -0.000227 0.000466 +In 14.63328 2.92799 14.63736 -0.000334 0.000334 -0.000175 +In 2.92799 14.63328 14.63736 0.000334 -0.000334 -0.000175 +In 14.63652 2.92476 2.92744 -0.000351 0.000351 0.000463 +In 2.92476 14.63652 2.92744 0.000351 -0.000351 0.000463 +In 2.92044 2.92044 14.64083 0.000481 0.000481 -0.000264 +In 2.92743 2.92743 2.92961 0.000227 0.000227 0.000466 +In 0.00974 14.63605 11.7123 -0.000274 0.000796 -0.00112 +In 0.01429 11.7106 14.64478 -0.001114 -0.000605 -0.000905 +In 14.63605 0.00974 11.7123 0.000796 -0.000274 -0.00112 +In 14.64233 11.7154 17.55578 0.00021 -0.000462 0.000286 +In 11.7106 0.01429 14.64478 -0.000605 -0.001114 -0.000905 +In 11.7154 14.64233 17.55578 -0.000462 0.00021 0.000286 +In 0.00238 14.6396 5.85008 9.0e-5 -0.001283 0.000923 +In 14.6396 0.00238 5.85008 -0.001283 9.0e-5 0.000923 +In 17.54699 5.85068 14.64478 0.001114 0.000605 -0.000905 +In 14.63542 5.85181 0.0003 -0.000617 0.000813 0.001031 +In 17.55936 11.71279 2.9266 0.000791 -0.000656 -0.000514 +In 5.85068 17.54699 14.64478 0.000605 0.001114 -0.000905 +In 5.85181 14.63542 0.0003 0.000813 -0.000617 0.001031 +In 11.71279 17.55936 2.9266 -0.000656 0.000791 -0.000514 +In 17.55153 2.92523 11.7123 0.000274 -0.000796 -0.00112 +In 11.70947 2.92586 0.0003 -0.000813 0.000617 0.001031 +In 0.00192 5.84849 2.9266 -0.000791 0.000656 -0.000514 +In 2.92523 17.55153 11.7123 -0.000796 0.000274 -0.00112 +In 17.5589 2.92167 5.85008 -9.0e-5 0.001283 0.000923 +In 2.92586 11.70947 0.0003 0.000617 -0.000813 0.001031 +In 5.84849 0.00192 2.9266 0.000656 -0.000791 -0.000514 +In 2.92167 17.5589 5.85008 0.001283 -9.0e-5 0.000923 +In 5.84587 2.91895 17.55578 0.000462 -0.00021 0.000286 +In 2.91895 5.84587 17.55578 -0.00021 0.000462 0.000286 +In 0.0 -0.0 8.77779 -0.0 0.0 -0.002997 +In 0.0 8.78064 17.55137 -0.0 0.0 0.00257 +In 8.78064 -0.0 17.55137 -0.0 0.0 0.00257 +In 0.0 -0.0 14.63845 -0.0 0.0 -0.001117 +In 0.00141 14.63704 0.0041 5.3e-5 -0.000924 -5.0e-6 +In 14.63704 0.00141 0.0041 -0.000924 5.3e-5 -5.0e-6 +In 0.0 -0.0 2.92806 -0.0 0.0 0.000501 +In 17.55987 2.92423 0.0041 -5.3e-5 0.000924 -5.0e-6 +In 2.92423 17.55987 0.0041 0.000924 -5.3e-5 -5.0e-6 +P 10.36527 10.36527 10.38459 0.00387 0.00387 0.005311 +P 10.32249 7.23878 7.19918 0.002636 -0.002636 -0.003 +P 7.23878 10.32249 7.19918 -0.002636 0.002636 -0.003 +P 7.196 7.196 10.38459 -0.00387 -0.00387 0.005311 +P 13.16996 10.27755 7.34324 0.003541 -0.00199 -0.00319 +P 13.17889 7.3238 10.24653 -0.004841 0.000832 -0.001638 +P 10.27755 13.16996 7.34324 -0.00199 0.003541 -0.00319 +P 10.25081 7.31047 13.1802 -0.000707 0.000707 -0.007828 +P 7.3238 13.17889 10.24653 0.000832 -0.004841 -0.001638 +P 7.31047 10.25081 13.1802 0.000707 -0.000707 -0.007828 +P 10.2506 10.2506 4.35804 -0.001314 -0.001314 -0.00051 +P 10.23747 4.38238 10.24653 -0.000832 0.004841 -0.001638 +P 4.38238 10.23747 10.24653 0.004841 -0.000832 -0.001638 +P 7.31067 7.31067 4.35804 0.001314 0.001314 -0.00051 +P 7.28373 4.39131 7.34324 0.00199 -0.003541 -0.00319 +P 4.39131 7.28373 7.34324 -0.003541 0.00199 -0.00319 +P 13.28618 13.28618 10.32942 0.006058 0.006058 0.007991 +P 13.19794 10.24862 13.19974 -0.000553 0.000815 -0.002464 +P 10.24862 13.19794 13.19974 0.000815 -0.000553 -0.002464 +P 13.22707 7.29658 4.33223 -0.000636 -0.002778 -0.001802 +P 13.17105 4.39023 7.31485 -0.00359 0.00359 -0.000326 +P 7.29658 13.22707 4.33223 -0.002778 -0.000636 -0.001802 +P 4.39023 13.17105 7.31485 0.00359 -0.00359 -0.000326 +P 7.31265 4.36333 13.19974 -0.000815 0.000553 -0.002464 +P 4.36333 7.31265 13.19974 0.000553 -0.000815 -0.002464 +P 10.2647 4.33421 4.33223 0.002778 0.000636 -0.001802 +P 4.33421 10.2647 4.33223 0.000636 0.002778 -0.001802 +P 4.2751 4.2751 10.32942 -0.006058 -0.006058 0.007991 +P 16.10185 10.24595 10.24906 -0.000823 0.001132 0.000418 +P 10.24595 16.10185 10.24906 0.001132 -0.000823 0.000418 +P 10.24491 10.24491 16.09449 0.001074 0.001074 0.001022 +P 16.10046 7.31761 7.31755 -0.001473 0.000437 -0.000174 +P 13.16995 13.16995 4.39062 -0.001149 -0.001149 0.00085 +P 13.17149 4.38978 13.17211 -0.000109 0.000109 -1.7e-5 +P 7.31761 16.10046 7.31755 0.000437 -0.001473 -0.000174 +P 7.31636 7.31636 16.09449 -0.001074 -0.001074 0.001022 +P 4.38978 13.17149 13.17211 0.000109 -0.000109 -1.7e-5 +P 10.24744 7.31383 1.45106 -0.000248 0.000248 0.00143 +P 7.31383 10.24744 1.45106 0.000248 -0.000248 0.00143 +P 10.24366 1.46082 7.31755 -0.000437 0.001473 -0.000174 +P 7.31533 1.45942 10.24906 -0.001132 0.000823 0.000418 +P 1.46082 10.24366 7.31755 0.001473 -0.000437 -0.000174 +P 1.45942 7.31533 10.24906 0.000823 -0.001132 0.000418 +P 4.39133 4.39133 4.39062 0.001149 0.001149 0.00085 +P 16.10727 13.17753 7.31763 -0.00216 0.001503 0.001352 +P 13.17753 16.10727 7.31763 0.001503 -0.00216 0.001352 +P 16.09738 7.316 13.17413 -0.001079 0.000435 0.000633 +P 13.17683 7.31561 16.09961 0.000874 0.000302 -0.000661 +P 7.316 16.09738 13.17413 0.000435 -0.001079 0.000633 +P 7.31561 13.17683 16.09961 0.000302 0.000874 -0.000661 +P 16.09975 10.24692 4.38779 -0.000616 -0.000196 -0.001645 +P 16.09412 4.38852 10.24526 0.00036 -0.000662 -0.000421 +P 10.24692 16.09975 4.38779 -0.000196 -0.000616 -0.001645 +P 10.24567 4.38444 16.09961 -0.000302 -0.000874 -0.000661 +P 4.38852 16.09412 10.24526 -0.000662 0.00036 -0.000421 +P 4.38444 10.24567 16.09961 -0.000874 -0.000302 -0.000661 +P 13.18123 10.24746 1.4499 0.000342 -0.000625 0.000914 +P 10.24746 13.18123 1.4499 -0.000625 0.000342 0.000914 +P 13.17275 1.46716 10.24526 0.000662 -0.00036 -0.000421 +P 10.24527 1.4639 13.17413 -0.000435 0.001079 0.000633 +P 1.46716 13.17275 10.24526 -0.00036 0.000662 -0.000421 +P 1.4639 10.24527 13.17413 0.001079 -0.000435 0.000633 +P 7.31381 4.38005 1.4499 0.000625 -0.000342 0.000914 +P 7.31435 1.46152 4.38779 0.000196 0.000616 -0.001645 +P 4.38005 7.31381 1.4499 -0.000342 0.000625 0.000914 +P 4.38375 1.454 7.31763 -0.001503 0.00216 0.001352 +P 1.46152 7.31435 4.38779 0.000616 0.000196 -0.001645 +P 1.454 4.38375 7.31763 0.00216 -0.001503 0.001352 +P 16.12038 13.18177 13.19213 -0.000188 0.000386 -0.000618 +P 13.18177 16.12038 13.19213 0.000386 -0.000188 -0.000618 +P 13.17659 13.17659 16.09733 0.001072 0.001072 0.00073 +P 16.10071 4.38534 4.38854 -0.000451 0.000758 -0.000925 +P 4.38534 16.10071 4.38854 0.000758 -0.000451 -0.000925 +P 4.38469 4.38469 16.09733 -0.001072 -0.001072 0.00073 +P 13.17844 4.38283 1.45786 -0.00082 0.00082 0.001254 +P 13.17594 1.46057 4.38854 -0.000758 0.000451 -0.000925 +P 4.38283 13.17844 1.45786 0.00082 -0.00082 0.001254 +P 1.46057 13.17594 4.38854 0.000451 -0.000758 -0.000925 +P 4.37951 1.44089 13.19213 -0.000386 0.000188 -0.000618 +P 1.44089 4.37951 13.19213 0.000188 -0.000386 -0.000618 +P 16.12056 16.12056 10.26076 5.1e-5 5.1e-5 -0.00074 +P 16.10756 10.25065 16.1011 0.001289 -0.000193 0.001429 +P 10.25065 16.10756 16.1011 -0.000193 0.001289 0.001429 +P 16.11555 7.3088 1.44828 -0.000983 0.000556 0.000408 +P 16.09919 1.46209 7.31612 0.000463 -0.000463 0.000709 +P 7.3088 16.11555 1.44828 0.000556 -0.000983 0.000408 +P 1.46209 16.09919 7.31612 -0.000463 0.000463 0.000709 +P 7.31063 1.45371 16.1011 0.000193 -0.001289 0.001429 +P 1.45371 7.31063 16.1011 -0.001289 0.000193 0.001429 +P 10.25248 1.44572 1.44828 -0.000556 0.000983 0.000408 +P 1.44572 10.25248 1.44828 0.000983 -0.000556 0.000408 +P 1.44071 1.44071 10.26076 -5.1e-5 -5.1e-5 -0.00074 +P 16.09816 16.09816 4.38918 -0.000273 -0.000273 0.000946 +P 16.09311 4.38496 16.10513 -0.000382 0.00066 0.000634 +P 16.09805 13.17568 1.46511 -4.0e-5 -0.000749 0.000154 +P 4.38496 16.09311 16.10513 0.00066 -0.000382 0.000634 +P 13.17568 16.09805 1.46511 -0.000749 -4.0e-5 0.000154 +P 16.09652 1.46475 13.17985 -9.0e-5 9.0e-5 -0.000542 +P 13.17631 1.46816 16.10513 -0.00066 0.000382 0.000634 +P 1.46475 16.09652 13.17985 9.0e-5 -9.0e-5 -0.000542 +P 1.46816 13.17631 16.10513 0.000382 -0.00066 0.000634 +P 4.38559 1.46323 1.46511 0.000749 4.0e-5 0.000154 +P 1.46323 4.38559 1.46511 4.0e-5 0.000749 0.000154 +P 1.46311 1.46311 4.38918 0.000273 0.000273 0.000946 +P 16.10135 16.10135 16.10473 -0.000282 -0.000282 -0.000214 +P 16.09891 1.46236 1.46694 -0.00067 0.00067 0.000528 +P 1.46236 16.09891 1.46694 0.00067 -0.00067 0.000528 +P 1.45992 1.45992 16.10473 0.000282 0.000282 -0.000214 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29196553 stress="-5.76488 0.85499 0.0 0.85499 -5.76488 0.0 0.0 0.0 -5.59395" pbc="T T T" +In 9.82059 9.82059 7.96999 -0.009055 -0.009055 0.0116 +In 7.74069 7.74069 7.96999 0.009055 0.009055 0.0116 +In 11.85267 11.85267 8.90079 0.011676 0.011676 -0.005355 +In 11.74384 8.77321 11.74831 0.00362 -0.001853 0.001693 +In 8.77321 11.74384 11.74831 -0.001853 0.00362 0.001693 +In 11.79586 8.78843 5.76856 -0.005956 0.001478 0.005742 +In 11.71485 5.84643 8.79969 0.005602 -0.005602 0.00377 +In 8.78843 11.79586 5.76856 0.001478 -0.005956 0.005742 +In 8.78806 5.81743 11.74831 0.001853 -0.00362 0.001693 +In 5.84643 11.71485 8.79969 -0.005602 0.005602 0.00377 +In 5.81743 8.78806 11.74831 -0.00362 0.001853 0.001693 +In 8.77285 5.76542 5.76856 -0.001478 0.005956 0.005742 +In 5.76542 8.77285 5.76856 0.005956 -0.001478 0.005742 +In 5.70861 5.70861 8.90079 -0.011676 -0.011676 -0.005355 +In 14.6405 8.78941 8.77524 0.002371 -0.004362 0.005744 +In 8.78941 14.6405 8.77524 -0.004362 0.002371 0.005744 +In 8.78064 8.78064 14.63075 -0.0 0.0 -0.001932 +In 8.78064 8.78064 2.90176 -0.0 0.0 -0.002207 +In 8.77186 2.92078 8.77524 0.004362 -0.002371 0.005744 +In 2.92078 8.77186 8.77524 -0.002371 0.004362 0.005744 +In 14.6703 11.70484 11.74438 0.001681 -0.001326 0.000523 +In 11.70484 14.6703 11.74438 -0.001326 0.001681 0.000523 +In 11.71205 11.71205 14.63826 0.00027 0.00027 1.3e-5 +In 14.64256 11.71282 5.85671 0.004877 0.002696 -0.004927 +In 11.71282 14.64256 5.85671 0.002696 0.004877 -0.004927 +In 14.63487 5.85348 11.71028 -0.002591 0.001122 -0.00209 +In 11.71193 5.84935 14.64165 -0.000423 0.000423 -0.002968 +In 5.85348 14.63487 11.71028 0.001122 -0.002591 -0.00209 +In 5.84935 11.71193 14.64165 0.000423 -0.000423 -0.002968 +In 14.6448 5.84792 5.8547 -0.001046 0.000153 0.00112 +In 11.71568 11.71568 2.90236 0.001249 0.001249 -0.000381 +In 11.7078 2.92641 11.71028 -0.001122 0.002591 -0.00209 +In 5.84792 14.6448 5.8547 0.000153 -0.001046 0.00112 +In 5.84923 5.84923 14.63826 -0.00027 -0.00027 1.3e-5 +In 2.92641 11.7078 11.71028 0.002591 -0.001122 -0.00209 +In 11.71318 5.8481 2.9036 -0.000723 0.000723 0.000453 +In 11.71336 2.91647 5.8547 -0.000153 0.001046 0.00112 +In 5.8481 11.71318 2.9036 0.000723 -0.000723 0.000453 +In 2.91647 11.71336 5.8547 0.001046 -0.000153 0.00112 +In 5.85644 2.89097 11.74438 0.001326 -0.001681 0.000523 +In 2.89097 5.85644 11.74438 -0.001681 0.001326 0.000523 +In 5.84559 5.84559 2.90236 -0.001249 -0.001249 -0.000381 +In 5.84845 2.91872 5.85671 -0.002696 -0.004877 -0.004927 +In 2.91872 5.84845 5.85671 -0.004877 -0.002696 -0.004927 +In 14.68541 14.68541 8.77112 0.007633 0.007633 -0.008529 +In 14.65111 8.78109 14.65041 0.00236 -0.0029 0.001124 +In 8.78109 14.65111 14.65041 -0.0029 0.00236 0.001124 +In 14.66791 8.7886 2.89037 -0.001283 0.002202 -0.000355 +In 14.63582 2.92546 8.77679 -0.00251 0.00251 -0.002565 +In 8.7886 14.66791 2.89037 0.002202 -0.001283 -0.000355 +In 8.78019 2.91017 14.65041 0.0029 -0.00236 0.001124 +In 2.92546 14.63582 8.77679 0.00251 -0.00251 -0.002565 +In 2.91017 8.78019 14.65041 -0.00236 0.0029 0.001124 +In 8.77267 2.89337 2.89037 -0.002202 0.001283 -0.000355 +In 2.89337 8.77267 2.89037 0.001283 -0.002202 -0.000355 +In 2.87587 2.87587 8.77112 -0.007633 -0.007633 -0.008529 +In 0.00264 11.71027 8.78501 0.000623 -0.000134 -0.003166 +In 0.0 8.78064 11.7139 -0.0 0.0 0.000772 +In 11.71027 0.00264 8.78501 -0.000134 0.000623 -0.003166 +In 8.78064 -0.0 11.7139 -0.0 0.0 0.000772 +In 11.71225 8.78279 17.55477 1.1e-5 -0.00113 0.001809 +In 8.78279 11.71225 17.55477 -0.00113 1.1e-5 0.001809 +In 0.0 8.78064 5.84984 -0.0 0.0 0.00164 +In 17.55863 5.85101 8.78501 -0.000623 0.000134 -0.003166 +In 8.78064 -0.0 5.84984 -0.0 0.0 0.00164 +In 5.85101 17.55863 8.78501 0.000134 -0.000623 -0.003166 +In 8.77849 5.84903 17.55477 0.00113 -1.1e-5 0.001809 +In 5.84903 8.77849 17.55477 -1.1e-5 0.00113 0.001809 +In 14.6408 14.6408 14.64085 -0.000127 -0.000127 -0.000503 +In 14.63383 14.63383 2.92967 -0.000512 -0.000512 0.000385 +In 14.63324 2.92804 14.63738 -0.000171 0.000171 -0.000392 +In 2.92804 14.63324 14.63738 0.000171 -0.000171 -0.000392 +In 14.63649 2.92479 2.92755 6.0e-5 -6.0e-5 -0.000677 +In 2.92479 14.63649 2.92755 -6.0e-5 6.0e-5 -0.000677 +In 2.92048 2.92048 14.64085 0.000127 0.000127 -0.000503 +In 2.92744 2.92744 2.92967 0.000512 0.000512 0.000385 +In 0.00978 14.63608 11.71219 -0.000497 0.001075 -0.000701 +In 0.0143 11.71046 14.64483 -0.002158 0.000508 -0.002358 +In 14.63608 0.00978 11.71219 0.001075 -0.000497 -0.000701 +In 14.64231 11.71539 17.55576 0.000112 -0.000742 0.001348 +In 11.71046 0.0143 14.64483 0.000508 -0.002158 -0.002358 +In 11.71539 14.64231 17.55576 -0.000742 0.000112 0.001348 +In 0.00239 14.63946 5.8501 -0.00032 -0.001306 0.001312 +In 14.63946 0.00239 5.8501 -0.001306 -0.00032 0.001312 +In 17.54697 5.85081 14.64483 0.002158 -0.000508 -0.002358 +In 14.63536 5.85193 0.00031 -0.000566 -0.0002 0.001334 +In 17.55942 11.71276 2.92665 0.000162 -0.00086 -0.001434 +In 5.85081 17.54697 14.64483 -0.000508 0.002158 -0.002358 +In 5.85193 14.63536 0.00031 -0.0002 -0.000566 0.001334 +In 11.71276 17.55942 2.92665 -0.00086 0.000162 -0.001434 +In 17.5515 2.92519 11.71219 0.000497 -0.001075 -0.000701 +In 11.70934 2.92591 0.00031 0.0002 0.000566 0.001334 +In 0.00185 5.84851 2.92665 -0.000162 0.00086 -0.001434 +In 2.92519 17.5515 11.71219 -0.001075 0.000497 -0.000701 +In 17.55889 2.92181 5.8501 0.00032 0.001306 0.001312 +In 2.92591 11.70934 0.00031 0.000566 0.0002 0.001334 +In 5.84851 0.00185 2.92665 0.00086 -0.000162 -0.001434 +In 2.92181 17.55889 5.8501 0.001306 0.00032 0.001312 +In 5.84588 2.91896 17.55576 0.000742 -0.000112 0.001348 +In 2.91896 5.84588 17.55576 -0.000112 0.000742 0.001348 +In 0.0 -0.0 8.77763 -0.0 0.0 -0.00325 +In 0.0 8.78064 17.55147 -0.0 0.0 0.003483 +In 8.78064 -0.0 17.55147 -0.0 0.0 0.003483 +In 0.0 -0.0 14.63844 -0.0 0.0 -0.001465 +In 0.00145 14.63702 0.0041 -0.000303 -0.000717 -0.000267 +In 14.63702 0.00145 0.0041 -0.000717 -0.000303 -0.000267 +In 0.0 -0.0 2.92814 -0.0 0.0 -0.000234 +In 17.55983 2.92426 0.0041 0.000303 0.000717 -0.000267 +In 2.92426 17.55983 0.0041 0.000717 0.000303 -0.000267 +P 10.36649 10.36649 10.3846 0.004762 0.004762 0.011469 +P 10.3221 7.23917 7.19994 -0.002034 0.002034 -0.007227 +P 7.23917 10.3221 7.19994 0.002034 -0.002034 -0.007227 +P 7.19478 7.19478 10.3846 -0.004762 -0.004762 0.011469 +P 13.17062 10.27739 7.34316 -0.00128 -0.003357 -0.004579 +P 13.17847 7.32364 10.24625 -0.003707 0.001805 5.4e-5 +P 10.27739 13.17062 7.34316 -0.003357 -0.00128 -0.004579 +P 10.25074 7.31053 13.18 -0.001824 0.001824 -0.010002 +P 7.32364 13.17847 10.24625 0.001805 -0.003707 5.4e-5 +P 7.31053 10.25074 13.18 0.001824 -0.001824 -0.010002 +P 10.25051 10.25051 4.35806 -0.001059 -0.001059 -0.000425 +P 10.23763 4.3828 10.24625 -0.001805 0.003707 5.4e-5 +P 4.3828 10.23763 10.24625 0.003707 -0.001805 5.4e-5 +P 7.31077 7.31077 4.35806 0.001059 0.001059 -0.000425 +P 7.28388 4.39065 7.34316 0.003357 0.00128 -0.004579 +P 4.39065 7.28388 7.34316 0.00128 0.003357 -0.004579 +P 13.28664 13.28664 10.32941 0.000153 0.000153 0.007151 +P 13.19819 10.24873 13.19991 -0.002364 0.000824 -0.004407 +P 10.24873 13.19819 13.19991 0.000824 -0.002364 -0.004407 +P 13.22668 7.2969 4.33244 -0.000122 -0.004356 -0.002158 +P 13.17091 4.39037 7.31459 -0.003737 0.003737 0.000642 +P 7.2969 13.22668 4.33244 -0.004356 -0.000122 -0.002158 +P 4.39037 13.17091 7.31459 0.003737 -0.003737 0.000642 +P 7.31254 4.36309 13.19991 -0.000824 0.002364 -0.004407 +P 4.36309 7.31254 13.19991 0.002364 -0.000824 -0.004407 +P 10.26438 4.33459 4.33244 0.004356 0.000122 -0.002158 +P 4.33459 10.26438 4.33244 0.000122 0.004356 -0.002158 +P 4.27463 4.27463 10.32941 -0.000153 -0.000153 0.007151 +P 16.10194 10.24599 10.24902 -0.001571 0.001297 0.000911 +P 10.24599 16.10194 10.24902 0.001297 -0.001571 0.000911 +P 10.2449 10.2449 16.09459 0.00131 0.00131 -0.000263 +P 16.10023 7.31773 7.31756 -0.000416 -4.8e-5 -0.000657 +P 13.16988 13.16988 4.39071 -0.001038 -0.001038 0.000314 +P 13.17152 4.38976 13.17204 -0.000748 0.000748 0.00031 +P 7.31773 16.10023 7.31756 -4.8e-5 -0.000416 -0.000657 +P 7.31638 7.31638 16.09459 -0.00131 -0.00131 -0.000263 +P 4.38976 13.17152 13.17204 0.000748 -0.000748 0.00031 +P 10.24746 7.31381 1.45122 -0.000305 0.000305 -6.5e-5 +P 7.31381 10.24746 1.45122 0.000305 -0.000305 -6.5e-5 +P 10.24355 1.46105 7.31756 4.8e-5 0.000416 -0.000657 +P 7.31528 1.45933 10.24902 -0.001297 0.001571 0.000911 +P 1.46105 10.24355 7.31756 0.000416 4.8e-5 -0.000657 +P 1.45933 7.31528 10.24902 0.001571 -0.001297 0.000911 +P 4.3914 4.3914 4.39071 0.001038 0.001038 0.000314 +P 16.10707 13.17738 7.31759 -0.001401 0.002421 0.00192 +P 13.17738 16.10707 7.31759 0.002421 -0.001401 0.00192 +P 16.09735 7.31596 13.17402 -0.001425 0.000909 0.001017 +P 13.17677 7.3156 16.09956 0.000859 0.000561 -0.000919 +P 7.31596 16.09735 13.17402 0.000909 -0.001425 0.001017 +P 7.3156 13.17677 16.09956 0.000561 0.000859 -0.000919 +P 16.09973 10.24692 4.3878 -0.000145 -0.000667 -0.002136 +P 16.09414 4.3886 10.24523 0.00025 -0.000941 -0.000809 +P 10.24692 16.09973 4.3878 -0.000667 -0.000145 -0.002136 +P 10.24568 4.38451 16.09956 -0.000561 -0.000859 -0.000919 +P 4.3886 16.09414 10.24523 -0.000941 0.00025 -0.000809 +P 4.38451 10.24568 16.09956 -0.000859 -0.000561 -0.000919 +P 13.18105 10.24749 1.44997 0.001541 -0.001024 0.000394 +P 10.24749 13.18105 1.44997 -0.001024 0.001541 0.000394 +P 13.17268 1.46714 10.24523 0.000941 -0.00025 -0.000809 +P 10.24531 1.46393 13.17402 -0.000909 0.001425 0.001017 +P 1.46714 13.17268 10.24523 -0.00025 0.000941 -0.000809 +P 1.46393 10.24531 13.17402 0.001425 -0.000909 0.001017 +P 7.31378 4.38023 1.44997 0.001024 -0.001541 0.000394 +P 7.31436 1.46154 4.3878 0.000667 0.000145 -0.002136 +P 4.38023 7.31378 1.44997 -0.001541 0.001024 0.000394 +P 4.38389 1.4542 7.31759 -0.002421 0.001401 0.00192 +P 1.46154 7.31436 4.3878 0.000145 0.000667 -0.002136 +P 1.4542 4.38389 7.31759 0.001401 -0.002421 0.00192 +P 16.12031 13.18188 13.19201 0.000942 -0.001027 0.000412 +P 13.18188 16.12031 13.19201 -0.001027 0.000942 0.000412 +P 13.1766 13.1766 16.09743 0.00116 0.00116 0.000418 +P 16.10066 4.38545 4.3885 -0.000332 0.000463 -0.000411 +P 4.38545 16.10066 4.3885 0.000463 -0.000332 -0.000411 +P 4.38468 4.38468 16.09743 -0.00116 -0.00116 0.000418 +P 13.17837 4.3829 1.45801 -0.000902 0.000902 0.000605 +P 13.17582 1.46061 4.3885 -0.000463 0.000332 -0.000411 +P 4.3829 13.17837 1.45801 0.000902 -0.000902 0.000605 +P 1.46061 13.17582 4.3885 0.000332 -0.000463 -0.000411 +P 4.37939 1.44096 13.19201 0.001027 -0.000942 0.000412 +P 1.44096 4.37939 13.19201 -0.000942 0.001027 0.000412 +P 16.12058 16.12058 10.26061 0.000213 0.000213 -0.000814 +P 16.10753 10.25057 16.10113 0.001814 0.000128 0.001974 +P 10.25057 16.10753 16.10113 0.000128 0.001814 0.001974 +P 16.11537 7.30889 1.44843 -0.000539 0.000556 0.00025 +P 16.09909 1.46218 7.3161 0.000403 -0.000403 0.000473 +P 7.30889 16.11537 1.44843 0.000556 -0.000539 0.00025 +P 1.46218 16.09909 7.3161 -0.000403 0.000403 0.000473 +P 7.31071 1.45374 16.10113 -0.000128 -0.001814 0.001974 +P 1.45374 7.31071 16.10113 -0.001814 -0.000128 0.001974 +P 10.25239 1.4459 1.44843 -0.000556 0.000539 0.00025 +P 1.4459 10.25239 1.44843 0.000539 -0.000556 0.00025 +P 1.44069 1.44069 10.26061 -0.000213 -0.000213 -0.000814 +P 16.09815 16.09815 4.38917 -0.000263 -0.000263 0.001826 +P 16.09314 4.38501 16.10508 -0.001134 0.001057 0.001419 +P 16.09804 13.1757 1.46511 0.000148 -0.001441 0.00046 +P 4.38501 16.09314 16.10508 0.001057 -0.001134 0.001419 +P 13.1757 16.09804 1.46511 -0.001441 0.000148 0.00046 +P 16.09649 1.46479 13.17984 -2.3e-5 2.3e-5 -0.000745 +P 13.17627 1.46813 16.10508 -0.001057 0.001134 0.001419 +P 1.46479 16.09649 13.17984 2.3e-5 -2.3e-5 -0.000745 +P 1.46813 13.17627 16.10508 0.001134 -0.001057 0.001419 +P 4.38557 1.46323 1.46511 0.001441 -0.000148 0.00046 +P 1.46323 4.38557 1.46511 -0.000148 0.001441 0.00046 +P 1.46313 1.46313 4.38917 0.000263 0.000263 0.001826 +P 16.10135 16.10135 16.10471 -0.000371 -0.000371 8.4e-5 +P 16.09893 1.46234 1.46688 -0.001257 0.001257 0.001678 +P 1.46234 16.09893 1.46688 0.001257 -0.001257 0.001678 +P 1.45992 1.45992 16.10471 0.000371 0.000371 8.4e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29227936 stress="-5.7623 0.85841 0.0 0.85841 -5.7623 0.0 0.0 0.0 -5.59242" pbc="T T T" +In 9.82024 9.82024 7.97252 -0.005102 -0.005102 0.009381 +In 7.74103 7.74103 7.97252 0.005102 0.005102 0.009381 +In 11.85422 11.85422 8.89936 0.003764 0.003764 -0.003144 +In 11.74412 8.77343 11.74817 0.003211 -0.002272 0.003516 +In 8.77343 11.74412 11.74817 -0.002272 0.003211 0.003516 +In 11.79489 8.7885 5.76913 -0.001161 0.001258 0.001544 +In 11.71488 5.8464 8.79944 0.002858 -0.002858 0.001597 +In 8.7885 11.79489 5.76913 0.001258 -0.001161 0.001544 +In 8.78784 5.81715 11.74817 0.002272 -0.003211 0.003516 +In 5.8464 11.71488 8.79944 -0.002858 0.002858 0.001597 +In 5.81715 8.78784 11.74817 -0.003211 0.002272 0.003516 +In 8.77277 5.76639 5.76913 -0.001258 0.001161 0.001544 +In 5.76639 8.77277 5.76913 0.001161 -0.001258 0.001544 +In 5.70705 5.70705 8.89936 -0.003764 -0.003764 -0.003144 +In 14.64068 8.78893 8.77595 0.000274 -0.000647 0.002089 +In 8.78893 14.64068 8.77595 -0.000647 0.000274 0.002089 +In 8.78064 8.78064 14.63067 0.0 0.0 -0.003764 +In 8.78064 8.78064 2.9016 0.0 0.0 -0.001567 +In 8.77234 2.9206 8.77595 0.000647 -0.000274 0.002089 +In 2.9206 8.77234 8.77595 -0.000274 0.000647 0.002089 +In 14.67033 11.7049 11.74426 0.00219 -0.002038 0.00248 +In 11.7049 14.67033 11.74426 -0.002038 0.00219 0.00248 +In 11.71211 11.71211 14.63836 0.000662 0.000662 -0.001294 +In 14.64294 11.71295 5.85621 0.003022 0.001061 -0.002582 +In 11.71295 14.64294 5.85621 0.001061 0.003022 -0.002582 +In 14.6346 5.85357 11.70999 -0.002018 0.00117 -0.001389 +In 11.71181 5.84947 14.6413 -0.002412 0.002412 -0.00365 +In 5.85357 14.6346 11.70999 0.00117 -0.002018 -0.001389 +In 5.84947 11.71181 14.6413 0.002412 -0.002412 -0.00365 +In 14.64465 5.84812 5.85459 -0.001213 -0.000577 0.000223 +In 11.71575 11.71575 2.90241 -0.000336 -0.000336 -0.0002 +In 11.7077 2.92668 11.70999 -0.00117 0.002018 -0.001389 +In 5.84812 14.64465 5.85459 -0.000577 -0.001213 0.000223 +In 5.84917 5.84917 14.63836 -0.000662 -0.000662 -0.001294 +In 2.92668 11.7077 11.70999 0.002018 -0.00117 -0.001389 +In 11.71307 5.8482 2.90384 -0.000243 0.000243 -0.001566 +In 11.71315 2.91662 5.85459 0.000577 0.001213 0.000223 +In 5.8482 11.71307 2.90384 0.000243 -0.000243 -0.001566 +In 2.91662 11.71315 5.85459 0.001213 0.000577 0.000223 +In 5.85637 2.89094 11.74426 0.002038 -0.00219 0.00248 +In 2.89094 5.85637 11.74426 -0.00219 0.002038 0.00248 +In 5.84552 5.84552 2.90241 0.000336 0.000336 -0.0002 +In 5.84832 2.91833 5.85621 -0.001061 -0.003022 -0.002582 +In 2.91833 5.84832 5.85621 -0.003022 -0.001061 -0.002582 +In 14.68593 14.68593 8.77055 0.004195 0.004195 -0.001957 +In 14.65137 8.78081 14.65056 -1.5e-5 0.001573 -0.000268 +In 8.78081 14.65137 14.65056 0.001573 -1.5e-5 -0.000268 +In 14.66758 8.78876 2.89052 -0.001043 -0.000191 -7.1e-5 +In 14.63551 2.92576 8.77662 -0.002011 0.002011 -0.003023 +In 8.78876 14.66758 2.89052 -0.000191 -0.001043 -7.1e-5 +In 8.78046 2.90991 14.65056 -0.001573 1.5e-5 -0.000268 +In 2.92576 14.63551 8.77662 0.002011 -0.002011 -0.003023 +In 2.90991 8.78046 14.65056 1.5e-5 -0.001573 -0.000268 +In 8.77251 2.8937 2.89052 0.000191 0.001043 -7.1e-5 +In 2.8937 8.77251 2.89052 0.001043 0.000191 -7.1e-5 +In 2.87535 2.87535 8.77055 -0.004195 -0.004195 -0.001957 +In 0.00278 11.71021 8.78462 -0.000385 9.6e-5 -0.001447 +In 0.0 8.78064 11.71396 0.0 0.0 0.000714 +In 11.71021 0.00278 8.78462 9.6e-5 -0.000385 -0.001447 +In 8.78064 -0.0 11.71396 0.0 0.0 0.000714 +In 11.71222 8.7827 17.55485 0.000297 -0.001113 0.001353 +In 8.7827 11.71222 17.55485 -0.001113 0.000297 0.001353 +In 0.0 8.78064 5.85004 0.0 0.0 -0.000151 +In 17.55849 5.85106 8.78462 0.000385 -9.6e-5 -0.001447 +In 8.78064 -0.0 5.85004 0.0 0.0 -0.000151 +In 5.85106 17.55849 8.78462 -9.6e-5 0.000385 -0.001447 +In 8.77858 5.84905 17.55485 0.001113 -0.000297 0.001353 +In 5.84905 8.77858 17.55485 -0.000297 0.001113 0.001353 +In 14.64076 14.64076 14.64083 0.000308 0.000308 -0.000805 +In 14.63378 14.63378 2.92975 -0.000461 -0.000461 0.000288 +In 14.63319 2.92808 14.63736 -0.000171 0.000171 0.000514 +In 2.92808 14.63319 14.63736 0.000171 -0.000171 0.000514 +In 14.63647 2.92481 2.92757 -0.000631 0.000631 -0.000753 +In 2.92481 14.63647 2.92757 0.000631 -0.000631 -0.000753 +In 2.92051 2.92051 14.64083 -0.000308 -0.000308 -0.000805 +In 2.92749 2.92749 2.92975 0.000461 0.000461 0.000288 +In 0.00976 14.6362 11.71204 -0.000492 0.000346 -0.000206 +In 0.01412 11.71041 14.64465 -0.000472 0.000808 -0.000969 +In 14.6362 0.00976 11.71204 0.000346 -0.000492 -0.000206 +In 14.64231 11.71531 17.55587 0.000226 -0.000806 0.000898 +In 11.71041 0.01412 14.64465 0.000808 -0.000472 -0.000969 +In 11.71531 14.64231 17.55587 -0.000806 0.000226 0.000898 +In 0.00236 14.63924 5.85023 0.000299 -0.000499 0.000227 +In 14.63924 0.00236 5.85023 -0.000499 0.000299 0.000227 +In 17.54716 5.85087 14.64465 0.000472 -0.000808 -0.000969 +In 14.63527 5.85201 0.00044 -0.000985 -0.000492 0.001137 +In 17.55948 11.71266 2.92656 0.00049 -0.00105 -0.001525 +In 5.85087 17.54716 14.64465 -0.000808 0.000472 -0.000969 +In 5.85201 14.63527 0.00044 -0.000492 -0.000985 0.001137 +In 11.71266 17.55948 2.92656 -0.00105 0.00049 -0.001525 +In 17.55152 2.92507 11.71204 0.000492 -0.000346 -0.000206 +In 11.70927 2.926 0.00044 0.000492 0.000985 0.001137 +In 0.00179 5.84861 2.92656 -0.00049 0.00105 -0.001525 +In 2.92507 17.55152 11.71204 -0.000346 0.000492 -0.000206 +In 17.55891 2.92203 5.85023 -0.000299 0.000499 0.000227 +In 2.926 11.70927 0.00044 0.000985 0.000492 0.001137 +In 5.84861 0.00179 2.92656 0.00105 -0.00049 -0.001525 +In 2.92203 17.55891 5.85023 0.000499 -0.000299 0.000227 +In 5.84596 2.91896 17.55587 0.000806 -0.000226 0.000898 +In 2.91896 5.84596 17.55587 -0.000226 0.000806 0.000898 +In 0.0 -0.0 8.77721 0.0 0.0 -0.000696 +In 0.0 8.78064 17.55186 0.0 0.0 0.002756 +In 8.78064 -0.0 17.55186 0.0 0.0 0.002756 +In 0.0 -0.0 14.63829 0.0 0.0 -0.000504 +In 0.00145 14.63693 0.00408 4.4e-5 -0.000502 -5.0e-6 +In 14.63693 0.00145 0.00408 -0.000502 4.4e-5 -5.0e-6 +In 0.0 -0.0 2.92818 0.0 0.0 9.9e-5 +In 17.55983 2.92434 0.00408 -4.4e-5 0.000502 -5.0e-6 +In 2.92434 17.55983 0.00408 0.000502 -4.4e-5 -5.0e-6 +P 10.36782 10.36782 10.38563 0.008719 0.008719 0.003958 +P 10.32163 7.23965 7.19986 9.1e-5 -9.1e-5 0.00011 +P 7.23965 10.32163 7.19986 -9.1e-5 9.1e-5 0.00011 +P 7.19346 7.19346 10.38563 -0.008719 -0.008719 0.003958 +P 13.17099 10.27698 7.34269 0.000774 -0.001583 -0.001661 +P 13.17783 7.32369 10.24605 -0.000225 0.000175 0.00136 +P 10.27698 13.17099 7.34269 -0.001583 0.000774 -0.001661 +P 10.25053 7.31074 13.17895 -0.00044 0.00044 -0.003253 +P 7.32369 13.17783 10.24605 0.000175 -0.000225 0.00136 +P 7.31074 10.25053 13.17895 0.00044 -0.00044 -0.003253 +P 10.25035 10.25035 4.35803 0.00025 0.00025 -0.001934 +P 10.23758 4.38345 10.24605 -0.000175 0.000225 0.00136 +P 4.38345 10.23758 10.24605 0.000225 -0.000175 0.00136 +P 7.31093 7.31093 4.35803 -0.00025 -0.00025 -0.001934 +P 7.2843 4.39029 7.34269 0.001583 -0.000774 -0.001661 +P 4.39029 7.2843 7.34269 -0.000774 0.001583 -0.001661 +P 13.287 13.287 10.33005 0.004166 0.004166 -0.000608 +P 13.19815 10.24889 13.19965 0.001107 -0.001377 0.000518 +P 10.24889 13.19815 13.19965 -0.001377 0.001107 0.000518 +P 13.22639 7.29674 4.3324 -0.001508 0.001046 0.001486 +P 13.17047 4.3908 7.31445 -0.000508 0.000508 -0.00023 +P 7.29674 13.22639 4.3324 0.001046 -0.001508 0.001486 +P 4.3908 13.17047 7.31445 0.000508 -0.000508 -0.00023 +P 7.31239 4.36312 13.19965 0.001377 -0.001107 0.000518 +P 4.36312 7.31239 13.19965 -0.001107 0.001377 0.000518 +P 10.26454 4.33489 4.3324 -0.001046 0.001508 0.001486 +P 4.33489 10.26454 4.3324 0.001508 -0.001046 0.001486 +P 4.27427 4.27427 10.33005 -0.004166 -0.004166 -0.000608 +P 16.10187 10.24615 10.24907 0.001126 0.000613 3.4e-5 +P 10.24615 16.10187 10.24907 0.000613 0.001126 3.4e-5 +P 10.245 10.245 16.09465 9.3e-5 9.3e-5 -0.000592 +P 16.10002 7.3178 7.3175 0.00054 -0.000562 -0.000474 +P 13.16973 13.16973 4.39081 0.000567 0.000567 -0.001121 +P 13.17147 4.38981 13.17202 -0.000349 0.000349 -0.00088 +P 7.3178 16.10002 7.3175 -0.000562 0.00054 -0.000474 +P 7.31627 7.31627 16.09465 -9.3e-5 -9.3e-5 -0.000592 +P 4.38981 13.17147 13.17202 0.000349 -0.000349 -0.00088 +P 10.24745 7.31383 1.45133 0.00013 -0.00013 -0.001057 +P 7.31383 10.24745 1.45133 -0.00013 0.00013 -0.001057 +P 10.24347 1.46126 7.3175 0.000562 -0.00054 -0.000474 +P 7.31513 1.45941 10.24907 -0.000613 -0.001126 3.4e-5 +P 1.46126 10.24347 7.3175 -0.00054 0.000562 -0.000474 +P 1.45941 7.31513 10.24907 -0.001126 -0.000613 3.4e-5 +P 4.39154 4.39154 4.39081 -0.000567 -0.000567 -0.001121 +P 16.1068 13.17749 7.31773 0.001377 1.5e-5 -0.000543 +P 13.17749 16.1068 7.31773 1.5e-5 0.001377 -0.000543 +P 16.09719 7.31601 13.17404 -0.000329 -0.000943 -0.001027 +P 13.17679 7.31564 16.09944 -0.0008 -0.000532 -0.00025 +P 7.31601 16.09719 13.17404 -0.000943 -0.000329 -0.001027 +P 7.31564 13.17679 16.09944 -0.000532 -0.0008 -0.00025 +P 16.0997 10.24686 4.38762 0.002347 -0.001119 -0.001363 +P 16.09417 4.38857 10.24514 -0.000378 0.000301 -0.001168 +P 10.24686 16.0997 4.38762 -0.001119 0.002347 -0.001363 +P 10.24563 4.38448 16.09944 0.000532 0.0008 -0.00025 +P 4.38857 16.09417 10.24514 0.000301 -0.000378 -0.001168 +P 4.38448 10.24563 16.09944 0.0008 0.000532 -0.00025 +P 13.18105 10.24742 1.45006 0.000166 0.000164 -0.000504 +P 10.24742 13.18105 1.45006 0.000164 0.000166 -0.000504 +P 13.1727 1.4671 10.24514 -0.000301 0.000378 -0.001168 +P 10.24526 1.46408 13.17404 0.000943 0.000329 -0.001027 +P 1.4671 13.1727 10.24514 0.000378 -0.000301 -0.001168 +P 1.46408 10.24526 13.17404 0.000329 0.000943 -0.001027 +P 7.31385 4.38022 1.45006 -0.000164 -0.000166 -0.000504 +P 7.31442 1.46157 4.38762 0.001119 -0.002347 -0.001363 +P 4.38022 7.31385 1.45006 -0.000166 -0.000164 -0.000504 +P 4.38378 1.45447 7.31773 -1.5e-5 -0.001377 -0.000543 +P 1.46157 7.31442 4.38762 -0.002347 0.001119 -0.001363 +P 1.45447 4.38378 7.31773 -0.001377 -1.5e-5 -0.000543 +P 16.12034 13.18188 13.19196 0.000609 -0.00013 -0.000222 +P 13.18188 16.12034 13.19196 -0.00013 0.000609 -0.000222 +P 13.17671 13.17671 16.09755 0.00019 0.00019 0.000463 +P 16.1006 4.38558 4.38843 8.7e-5 0.000218 0.001078 +P 4.38558 16.1006 4.38843 0.000218 8.7e-5 0.001078 +P 4.38456 4.38456 16.09755 -0.00019 -0.00019 0.000463 +P 13.17824 4.38304 1.45818 -0.00058 0.00058 6.2e-5 +P 13.17569 1.46067 4.38843 -0.000218 -8.7e-5 0.001078 +P 4.38304 13.17824 1.45818 0.00058 -0.00058 6.2e-5 +P 1.46067 13.17569 4.38843 -8.7e-5 -0.000218 0.001078 +P 4.3794 1.44093 13.19196 0.00013 -0.000609 -0.000222 +P 1.44093 4.3794 13.19196 -0.000609 0.00013 -0.000222 +P 16.12061 16.12061 10.26044 0.001919 0.001919 -0.000556 +P 16.10768 10.25052 16.10133 0.001111 -1.3e-5 0.001071 +P 10.25052 16.10768 16.10133 -1.3e-5 0.001111 0.001071 +P 16.11519 7.30901 1.44856 -0.001097 0.000699 0.000729 +P 16.09906 1.46221 7.31614 -0.001191 0.001191 -0.000485 +P 7.30901 16.11519 1.44856 0.000699 -0.001097 0.000729 +P 1.46221 16.09906 7.31614 0.001191 -0.001191 -0.000485 +P 7.31075 1.4536 16.10133 1.3e-5 -0.001111 0.001071 +P 1.4536 7.31075 16.10133 -0.001111 1.3e-5 0.001071 +P 10.25227 1.44608 1.44856 -0.000699 0.001097 0.000729 +P 1.44608 10.25227 1.44856 0.001097 -0.000699 0.000729 +P 1.44066 1.44066 10.26044 -0.001919 -0.001919 -0.000556 +P 16.09812 16.09812 4.38932 -0.000298 -0.000298 0.001614 +P 16.09307 4.38514 16.10518 -0.000326 0.001221 -5.9e-5 +P 16.09805 13.17559 1.46515 -5.8e-5 -0.000449 0.000644 +P 4.38514 16.09307 16.10518 0.001221 -0.000326 -5.9e-5 +P 13.17559 16.09805 1.46515 -0.000449 -5.8e-5 0.000644 +P 16.09646 1.46481 13.17977 -3.0e-5 3.0e-5 -0.000717 +P 13.17614 1.46821 16.10518 -0.001221 0.000326 -5.9e-5 +P 1.46481 16.09646 13.17977 3.0e-5 -3.0e-5 -0.000717 +P 1.46821 13.17614 16.10518 0.000326 -0.001221 -5.9e-5 +P 4.38568 1.46322 1.46515 0.000449 5.8e-5 0.000644 +P 1.46322 4.38568 1.46515 5.8e-5 0.000449 0.000644 +P 1.46316 1.46316 4.38932 0.000298 0.000298 0.001614 +P 16.10132 16.10132 16.10471 9.8e-5 9.8e-5 -0.000123 +P 16.09884 1.46244 1.46699 -0.000263 0.000263 0.00055 +P 1.46244 16.09884 1.46699 0.000263 -0.000263 0.00055 +P 1.45996 1.45996 16.10471 -9.8e-5 -9.8e-5 -0.000123 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.12949662 stress="-5.20838 1.33195 1.2699 1.33195 -5.20838 1.2699 1.2699 1.2699 -5.79744" pbc="T T T" +In 9.75568 9.75568 7.97524 -0.108725 -0.108725 -0.468483 +In 10.44323 10.44323 10.41672 0.193442 0.193442 0.451639 +In 10.24976 6.96549 7.14555 -0.018849 -0.045887 -0.012599 +In 6.96549 10.24976 7.14555 -0.045887 -0.018849 -0.012599 +In 7.29976 7.29976 10.25094 -0.04097 -0.04097 -0.004251 +In 13.2185 10.32149 7.38084 -0.018717 -0.002376 0.007745 +In 13.17857 7.34782 10.24069 0.004306 -0.020361 0.000574 +In 10.32149 13.2185 7.38084 -0.002376 -0.018717 0.007745 +In 10.25285 7.32945 13.18679 -0.008798 -0.007274 0.001121 +In 7.34782 13.17857 10.24069 -0.020361 0.004306 0.000574 +In 7.32945 10.25285 13.18679 -0.007274 -0.008798 0.001121 +In 10.23284 10.23284 4.39851 0.003371 0.003371 -0.006978 +In 10.22935 4.37034 10.25634 -0.001067 -0.001959 0.000952 +In 4.37034 10.22935 10.25634 -0.001959 -0.001067 0.000952 +In 7.29601 7.29601 4.37175 -0.005906 -0.005906 -0.003056 +In 7.26077 4.36769 7.32059 0.006923 0.005123 0.008717 +In 4.36769 7.26077 7.32059 0.005123 0.006923 0.008717 +In 13.34638 13.34638 10.31122 0.016635 0.016635 0.034498 +In 13.21758 10.27153 13.20787 0.00532 0.027002 0.002322 +In 10.27153 13.21758 13.20787 0.027002 0.00532 0.002322 +In 13.16457 7.3302 4.42528 0.005772 -0.017955 -0.011632 +In 13.19344 4.36154 7.3137 -0.013861 -0.002895 -0.005364 +In 7.3302 13.16457 4.42528 -0.017955 0.005772 -0.011632 +In 4.36154 13.19344 7.3137 -0.002895 -0.013861 -0.005364 +In 7.3151 4.40081 13.16509 0.001216 -0.000355 -0.00387 +In 4.40081 7.3151 13.16509 -0.000355 0.001216 -0.00387 +In 10.26142 4.26499 4.27108 0.025356 -0.01564 -0.006683 +In 4.26499 10.26142 4.27108 -0.01564 0.025356 -0.006683 +In 4.33445 4.33445 10.24922 -0.009174 -0.009174 0.025131 +In 16.11566 10.26087 10.26251 0.000709 0.003155 0.001337 +In 10.26087 16.11566 10.26251 0.003155 0.000709 0.001337 +In 10.25155 10.25155 16.10619 0.001566 0.001566 0.000778 +In 16.10517 7.31556 7.31959 0.004942 0.003257 0.00184 +In 13.17763 13.17763 4.39195 0.001281 0.001281 -0.005049 +In 13.1695 4.39738 13.16938 0.000466 -0.002781 -8.5e-5 +In 7.31556 16.10517 7.31959 0.003257 0.004942 0.00184 +In 7.31807 7.31807 16.10326 0.001454 0.001454 -0.003857 +In 4.39738 13.1695 13.16938 -0.002781 0.000466 -8.5e-5 +In 10.24515 7.30977 1.47025 0.00275 0.00488 -0.005377 +In 7.30977 10.24515 1.47025 0.00488 0.00275 -0.005377 +In 10.24144 1.46595 7.31431 0.003296 -0.000559 0.004495 +In 7.31265 1.46702 10.24981 0.004223 0.003014 0.000929 +In 1.46595 10.24144 7.31431 -0.000559 0.003296 0.004495 +In 1.46702 7.31265 10.24981 0.003014 0.004223 0.000929 +In 4.37723 4.37723 4.37707 0.001904 0.001904 0.000806 +In 16.12063 13.18734 7.31852 -0.001078 -0.00354 0.002554 +In 13.18734 16.12063 7.31852 -0.00354 -0.001078 0.002554 +In 16.09548 7.31707 13.16585 0.001824 -0.001686 -0.003698 +In 13.17237 7.3251 16.10109 -0.003004 -0.001672 0.001308 +In 7.31707 16.09548 13.16585 -0.001686 0.001824 -0.003698 +In 7.3251 13.17237 16.10109 -0.001672 -0.003004 0.001308 +In 16.10503 10.24573 4.38474 0.003056 0.001838 0.005907 +In 16.10042 4.392 10.24396 0.001007 -0.00083 0.002435 +In 10.24573 16.10503 4.38474 0.001838 0.003056 0.005907 +In 10.24326 4.39212 16.09684 -0.000661 -7.8e-5 0.000412 +In 4.392 16.10042 10.24396 -0.00083 0.001007 0.002435 +In 4.39212 10.24326 16.09684 -7.8e-5 -0.000661 0.000412 +In 13.16826 10.24505 1.47133 -0.005857 0.003249 -0.002843 +In 10.24505 13.16826 1.47133 0.003249 -0.005857 -0.002843 +In 13.17612 1.46397 10.2531 -0.003005 -0.002542 0.00164 +In 10.24377 1.46421 13.1832 0.000785 -4.8e-5 -0.003556 +In 1.46397 13.17612 10.2531 -0.002542 -0.003005 0.00164 +In 1.46421 10.24377 13.1832 -4.8e-5 0.000785 -0.003556 +In 7.30627 4.37673 1.4412 0.001993 0.001288 0.001922 +In 7.30763 1.44687 4.38113 0.001896 0.000823 0.002532 +In 4.37673 7.30627 1.4412 0.001288 0.001993 0.001922 +In 4.3748 1.44634 7.31025 0.00535 0.001116 0.004766 +In 1.44687 7.30763 4.38113 0.000823 0.001896 0.002532 +In 1.44634 4.3748 7.31025 0.001116 0.00535 0.004766 +In 16.13474 13.18741 13.20499 -0.000494 0.010003 0.000525 +In 13.18741 16.13474 13.20499 0.010003 -0.000494 0.000525 +In 13.18119 13.18119 16.11053 0.000972 0.000972 -0.005006 +In 16.08943 4.38697 4.38344 0.00184 -0.002192 -0.003677 +In 4.38697 16.08943 4.38344 -0.002192 0.00184 -0.003677 +In 4.38435 4.38435 16.086 0.00336 0.00336 -0.002459 +In 13.17272 4.40373 1.46028 0.005241 -0.007018 0.000425 +In 13.18115 1.4557 4.38033 -0.004701 0.004443 -0.00056 +In 4.40373 13.17272 1.46028 -0.007018 0.005241 0.000425 +In 1.4557 13.18115 4.38033 0.004443 -0.004701 -0.00056 +In 4.39613 1.45895 13.17808 -0.002342 0.00594 -0.004527 +In 1.45895 4.39613 13.17808 0.00594 -0.002342 -0.004527 +In 16.1598 16.1598 10.26525 0.002254 0.002254 0.019272 +In 16.09714 10.25036 16.10279 -0.000561 0.014232 -0.002007 +In 10.25036 16.09714 16.10279 0.014232 -0.000561 -0.002007 +In 16.08843 7.32025 1.46703 0.002326 -0.008364 -0.002727 +In 16.10394 1.46132 7.31125 -0.003259 -0.002154 0.001634 +In 7.32025 16.08843 1.46703 -0.008364 0.002326 -0.002727 +In 1.46132 16.10394 7.31125 -0.002154 -0.003259 0.001634 +In 7.31832 1.46048 16.08701 -0.003667 0.003914 -0.002196 +In 1.46048 7.31832 16.08701 0.003914 -0.003667 -0.002196 +In 10.25152 1.42296 1.41652 0.013503 0.000156 0.00125 +In 1.42296 10.25152 1.41652 0.000156 0.013503 0.00125 +In 1.46485 1.46485 10.2539 -0.000325 -0.000325 0.015547 +In 16.10004 16.10004 4.38211 0.000755 0.000755 -0.001046 +In 16.09719 4.3984 16.10019 0.003246 -0.003717 0.00063 +In 16.09864 13.17537 1.46172 0.003551 0.001246 -0.001959 +In 4.3984 16.09719 16.10019 -0.003717 0.003246 0.00063 +In 13.17537 16.09864 1.46172 0.001246 0.003551 -0.001959 +In 16.10567 1.48076 13.1824 0.002559 -0.005181 -0.001031 +In 13.17818 1.48234 16.10705 0.005126 -0.004173 -0.001024 +In 1.48076 16.10567 13.1824 -0.005181 0.002559 -0.001031 +In 1.48234 13.17818 16.10705 -0.004173 0.005126 -0.001024 +In 4.38908 1.45701 1.45657 -0.001345 0.000399 -0.000741 +In 1.45701 4.38908 1.45657 0.000399 -0.001345 -0.000741 +In 1.46056 1.46056 4.38426 -0.000645 -0.000645 -0.004838 +In 16.10688 16.10688 16.1065 -0.000311 -0.000311 -0.004045 +In 16.09816 1.46701 1.46207 0.001831 -0.000246 -0.000795 +In 1.46701 16.09816 1.46207 -0.000246 0.001831 -0.000795 +In 1.46529 1.46529 16.0992 0.001249 0.001249 -0.000881 +P 7.93062 7.93062 7.91168 0.066949 0.066949 0.01191 +P 11.91307 11.91307 8.88713 -0.044493 -0.044493 -0.02084 +P 11.76571 8.79004 11.76707 -0.027456 0.010129 -0.028948 +P 8.79004 11.76571 11.76707 0.010129 -0.027456 -0.028948 +P 11.6703 8.80452 5.96093 -0.024278 0.010929 0.033865 +P 11.7336 5.81335 8.80673 -0.00289 0.013133 -0.011862 +P 8.80452 11.6703 5.96093 0.010929 -0.024278 0.033865 +P 8.79448 5.8716 11.71069 -0.003729 0.007201 -0.005122 +P 5.81335 11.7336 8.80673 0.013133 -0.00289 -0.011862 +P 5.8716 8.79448 11.71069 0.007201 -0.003729 -0.005122 +P 8.72639 5.64981 5.67712 -0.01628 0.024543 0.015153 +P 5.64981 8.72639 5.67712 0.024543 -0.01628 0.015153 +P 5.78307 5.78307 8.81861 0.024357 0.024357 -0.034982 +P 14.6576 8.79404 8.79039 -0.001215 0.001022 0.000757 +P 8.79404 14.6576 8.79039 0.001022 -0.001215 0.000757 +P 8.78659 8.78659 14.64597 0.000234 0.000234 -0.000131 +P 8.77313 8.77313 2.93481 0.000433 0.000433 0.005363 +P 8.76911 2.92794 8.77325 8.8e-5 0.000751 -0.000136 +P 2.92794 8.76911 8.77325 0.000751 8.8e-5 -0.000136 +P 14.68005 11.73703 11.73985 -0.008455 -0.004748 -0.005528 +P 11.73703 14.68005 11.73985 -0.004748 -0.008455 -0.005528 +P 11.71879 11.71879 14.64788 -0.002099 -0.002099 0.001275 +P 14.65507 11.72517 5.84806 -0.002511 0.002856 0.007457 +P 11.72517 14.65507 5.84806 0.002856 -0.002511 0.007457 +P 14.62761 5.85789 11.69714 -0.000303 0.004886 0.00239 +P 11.71127 5.85774 14.63961 0.002724 0.003651 -0.001515 +P 5.85789 14.62761 11.69714 0.004886 -0.000303 0.00239 +P 5.85774 11.71127 14.63961 0.003651 0.002724 -0.001515 +P 14.63857 5.84996 5.86298 -0.008669 0.011811 0.000771 +P 11.70386 11.70386 2.94618 -0.00373 -0.00373 0.006635 +P 11.70692 2.92254 11.71618 0.0018 0.002679 -0.001864 +P 5.84996 14.63857 5.86298 0.011811 -0.008669 0.000771 +P 5.85651 5.85651 14.63655 0.00117 0.00117 0.00271 +P 2.92254 11.70692 11.71618 0.002679 0.0018 -0.001864 +P 11.71371 5.85538 2.93525 -0.003942 0.00902 0.013054 +P 11.7164 2.91071 5.8433 -0.001012 0.004826 -0.002543 +P 5.85538 11.71371 2.93525 0.00902 -0.003942 0.013054 +P 2.91071 11.7164 5.8433 0.004826 -0.001012 -0.002543 +P 5.84875 2.92418 11.71555 -0.001371 0.003288 -0.003848 +P 2.92418 5.84875 11.71555 0.003288 -0.001371 -0.003848 +P 5.83566 5.83566 2.9003 -0.002939 -0.002939 -0.000533 +P 5.82978 2.90041 5.83757 -0.003104 -0.002458 -0.006443 +P 2.90041 5.82978 5.83757 -0.002458 -0.003104 -0.006443 +P 14.73767 14.73767 8.7654 -0.011009 -0.011009 -0.008619 +P 14.65296 8.77966 14.64823 -0.008344 -0.006635 -0.005527 +P 8.77966 14.65296 14.64823 -0.006635 -0.008344 -0.005527 +P 14.62706 8.78278 2.93755 -0.012876 -0.00057 0.015766 +P 14.64672 2.91297 8.78627 -0.000172 0.004307 -0.000556 +P 8.78278 14.62706 2.93755 -0.00057 -0.012876 0.015766 +P 8.77756 2.93541 14.63097 5.0e-5 0.001731 0.001611 +P 2.91297 14.64672 8.78627 0.004307 -0.000172 -0.000556 +P 2.93541 8.77756 14.63097 0.001731 5.0e-5 0.001611 +P 8.75716 2.84976 2.84936 -0.007366 0.005687 0.00318 +P 2.84976 8.75716 2.84936 0.005687 -0.007366 0.00318 +P 2.89682 2.89682 8.76602 0.006286 0.006286 -0.008582 +P 0.00956 11.71192 8.78165 0.000206 -0.00019 -0.001998 +P 0.00722 8.78107 11.71398 -0.000356 -0.002667 -0.001483 +P 11.71192 0.00956 8.78165 -0.00019 0.000206 -0.001998 +P 8.78107 0.00722 11.71398 -0.002667 -0.000356 -0.001483 +P 11.70598 8.7813 0.00829 -0.000644 -0.001342 0.00342 +P 8.7813 11.70598 0.00829 -0.001342 -0.000644 0.00342 +P 0.00011 8.78041 5.85183 -0.001365 -0.000736 -0.00045 +P 0.00388 5.85243 8.78225 -0.000526 -0.00092 -0.002426 +P 8.78041 0.00011 5.85183 -0.000736 -0.001365 -0.00045 +P 5.85243 0.00388 8.78225 -0.00092 -0.000526 -0.002426 +P 8.78105 5.85303 0.00228 -0.001195 0.000545 0.002695 +P 5.85303 8.78105 0.00228 0.000545 -0.001195 0.002695 +P 14.64452 14.64452 14.64775 7.0e-5 7.0e-5 0.003084 +P 14.63619 14.63619 2.92293 -0.002135 -0.002135 0.001904 +P 14.6352 2.94042 14.63617 -0.002649 -0.00045 -0.000224 +P 2.94042 14.6352 14.63617 -0.00045 -0.002649 -0.000224 +P 14.62898 2.92992 2.91816 -0.000985 0.000226 0.000913 +P 2.92992 14.62898 2.91816 0.000226 -0.000985 0.000913 +P 2.92301 2.92301 14.62784 -0.00062 -0.00062 0.001167 +P 2.9182 2.9182 2.91269 -0.000587 -0.000587 -0.001019 +P 0.01715 14.64832 11.7215 -0.001602 0.001965 -0.00183 +P 0.01884 11.70997 14.65785 -0.001109 -0.003476 0.001685 +P 14.64832 0.01715 11.7215 0.001965 -0.001602 -0.00183 +P 14.63304 11.70774 0.00886 -6.7e-5 -0.002842 0.001966 +P 11.70997 0.01884 14.65785 -0.003476 -0.001109 0.001685 +P 11.70774 14.63304 0.00886 -0.002842 -6.7e-5 0.001966 +P 0.00467 14.64478 5.84266 -6.2e-5 0.00115 0.000548 +P 14.64478 0.00467 5.84266 0.00115 -6.2e-5 0.000548 +P 17.55409 5.85605 14.63213 -0.000471 0.002977 0.000108 +P 14.63353 5.86004 17.55913 0.000199 0.002348 0.000837 +P 17.55996 11.71065 2.91887 -0.001711 -0.002845 -0.001269 +P 5.85605 17.55409 14.63213 0.002977 -0.000471 0.000108 +P 5.86004 14.63353 17.55913 0.002348 0.000199 0.000837 +P 11.71065 17.55996 2.91887 -0.002845 -0.001711 -0.001269 +P 0.00301 2.93414 11.71044 0.000634 -2.5e-5 -0.002444 +P 11.708 2.93613 0.00172 -0.004384 0.001474 0.004254 +P 17.5478 5.84704 2.91925 7.9e-5 0.000215 -0.002202 +P 2.93414 0.00301 11.71044 -2.5e-5 0.000634 -0.002444 +P 17.55179 2.92129 5.84086 -0.002147 0.001747 -0.000907 +P 2.93613 11.708 0.00172 0.001474 -0.004384 0.004254 +P 5.84704 17.5478 2.91925 0.000215 7.9e-5 -0.002202 +P 2.92129 17.55179 5.84086 0.001747 -0.002147 -0.000907 +P 5.84444 2.91625 17.5436 0.000168 -0.0011 -0.000745 +P 2.91625 5.84444 17.5436 -0.0011 0.000168 -0.000745 +P 0.0271 0.0271 8.77165 -0.001451 -0.001451 -0.007959 +P 17.54134 8.77001 17.54206 -0.004578 -0.003945 0.003733 +P 8.77001 17.54134 17.54206 -0.003945 -0.004578 0.003733 +P 0.00461 0.00461 14.63633 0.000454 0.000454 -0.000524 +P 0.00568 14.63562 0.00104 -0.000109 -0.002374 0.001989 +P 14.63562 0.00568 0.00104 -0.002374 -0.000109 0.001989 +P 0.00014 0.00014 2.91967 -0.000832 -0.000832 -0.000874 +P 17.55738 2.92734 17.55628 -0.000359 -0.00042 -0.001157 +P 2.92734 17.55738 17.55628 -0.00042 -0.000359 -0.001157 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.14619116 stress="-5.09497 1.29297 1.21192 1.29297 -5.09497 1.21191 1.21192 1.21191 -5.94117" pbc="T T T" +In 9.75044 9.75044 7.95264 0.049183 0.049183 -0.117407 +In 10.45256 10.45256 10.4385 0.119693 0.119693 0.030689 +In 10.24885 6.96328 7.14494 -0.000152 -0.062777 -0.008336 +In 6.96328 10.24885 7.14494 -0.062777 -0.000152 -0.008336 +In 7.29778 7.29778 10.25073 -0.02934 -0.02934 -0.008811 +In 13.2176 10.32138 7.38122 -0.01185 -0.005297 0.009133 +In 13.17878 7.34684 10.24072 0.004858 -0.011066 -0.009366 +In 10.32138 13.2176 7.38122 -0.005297 -0.01185 0.009133 +In 10.25243 7.3291 13.18684 -0.009354 -0.005348 0.003516 +In 7.34684 13.17878 10.24072 -0.011066 0.004858 -0.009366 +In 7.3291 10.25243 13.18684 -0.005348 -0.009354 0.003516 +In 10.23301 10.23301 4.39817 0.002728 0.002728 -0.01464 +In 10.2293 4.37025 10.25639 0.000682 0.00091 -0.001125 +In 4.37025 10.2293 10.25639 0.00091 0.000682 -0.001125 +In 7.29573 7.29573 4.3716 -0.004158 -0.004158 -0.004954 +In 7.2611 4.36794 7.32101 0.005502 -0.000114 -0.000401 +In 4.36794 7.2611 7.32101 -0.000114 0.005502 -0.000401 +In 13.34719 13.34719 10.31288 -0.003664 -0.003664 -0.001942 +In 13.21783 10.27284 13.20798 0.004905 0.011871 0.004744 +In 10.27284 13.21783 13.20798 0.011871 0.004905 0.004744 +In 13.16485 7.32934 4.42472 -0.001329 -0.01031 -0.003604 +In 13.19277 4.3614 7.31344 -0.00757 -0.000426 -0.003401 +In 7.32934 13.16485 4.42472 -0.01031 -0.001329 -0.003604 +In 4.3614 13.19277 7.31344 -0.000426 -0.00757 -0.003401 +In 7.31516 4.4008 13.1649 0.001293 0.000423 -0.001492 +In 4.4008 7.31516 13.1649 0.000423 0.001293 -0.001492 +In 10.26264 4.26424 4.27076 0.005281 -0.002855 0.002023 +In 4.26424 10.26264 4.27076 -0.002855 0.005281 0.002023 +In 4.33401 4.33401 10.25043 0.003689 0.003689 0.004462 +In 16.11569 10.26102 10.26258 0.000816 0.0 -0.001508 +In 10.26102 16.11569 10.26258 0.0 0.000816 -0.001508 +In 10.25163 10.25163 16.10623 -0.000706 -0.000706 0.003079 +In 16.1054 7.31572 7.31968 0.00223 0.003081 0.002001 +In 13.17769 13.17769 4.39171 0.000842 0.000842 -0.001047 +In 13.16952 4.39724 13.16937 0.000345 -0.002241 0.000478 +In 7.31572 16.1054 7.31968 0.003081 0.00223 0.002001 +In 7.31814 7.31814 16.10308 0.00053 0.00053 -0.000731 +In 4.39724 13.16952 13.16937 -0.002241 0.000345 0.000478 +In 10.24528 7.31 1.46999 0.000166 0.003132 -0.001649 +In 7.31 10.24528 1.46999 0.003132 0.000166 -0.001649 +In 10.2416 1.46592 7.31453 0.001093 -0.000566 0.001576 +In 7.31285 1.46717 10.24986 0.00167 0.001214 -0.000976 +In 1.46592 10.2416 7.31453 -0.000566 0.001093 0.001576 +In 1.46717 7.31285 10.24986 0.001214 0.00167 -0.000976 +In 4.37732 4.37732 4.37711 0.000149 0.000149 8.5e-5 +In 16.12058 13.18717 7.31865 -0.000748 -0.001386 0.000655 +In 13.18717 16.12058 7.31865 -0.001386 -0.000748 0.000655 +In 16.09557 7.31699 13.16567 0.002272 0.000321 -0.000778 +In 13.17222 7.32502 16.10116 -0.001755 -0.000741 0.002197 +In 7.31699 16.09557 13.16567 0.000321 0.002272 -0.000778 +In 7.32502 13.17222 16.10116 -0.000741 -0.001755 0.002197 +In 16.10518 10.24582 4.38502 -0.000618 0.001646 0.006151 +In 16.10047 4.39196 10.24407 0.000518 2.5e-5 -0.000821 +In 10.24582 16.10518 4.38502 0.001646 -0.000618 0.006151 +In 10.24323 4.39212 16.09686 -0.001291 0.000983 0.000672 +In 4.39196 16.10047 10.24407 2.5e-5 0.000518 -0.000821 +In 4.39212 10.24323 16.09686 0.000983 -0.001291 0.000672 +In 13.16798 10.24521 1.47119 -0.003661 0.001054 0.000701 +In 10.24521 13.16798 1.47119 0.001054 -0.003661 0.000701 +In 13.17598 1.46385 10.25318 -0.00109 -0.000855 -0.000675 +In 10.24381 1.46421 13.18303 -0.000319 0.000653 -0.00224 +In 1.46385 13.17598 10.25318 -0.000855 -0.00109 -0.000675 +In 1.46421 10.24381 13.18303 0.000653 -0.000319 -0.00224 +In 7.30637 4.37679 1.44129 4.3e-5 0.000951 0.000833 +In 7.30772 1.44691 4.38125 0.000794 0.000107 0.001536 +In 4.37679 7.30637 1.44129 0.000951 4.3e-5 0.000833 +In 4.37506 1.44639 7.31048 0.003521 0.000384 0.000729 +In 1.44691 7.30772 4.38125 0.000107 0.000794 0.001536 +In 1.44639 4.37506 7.31048 0.000384 0.003521 0.000729 +In 16.13471 13.18789 13.20502 -0.000455 0.004639 0.000499 +In 13.18789 16.13471 13.20502 0.004639 -0.000455 0.000499 +In 13.18124 13.18124 16.11029 0.001369 0.001369 -4.5e-5 +In 16.08952 4.38686 4.38326 4.9e-5 0.000959 -0.000908 +In 4.38686 16.08952 4.38326 0.000959 4.9e-5 -0.000908 +In 4.38451 4.38451 16.08588 0.002188 0.002188 -0.000437 +In 13.17297 4.40339 1.4603 0.002035 -0.001535 0.002065 +In 13.18093 1.45591 4.3803 -0.002047 0.001051 -0.000107 +In 4.40339 13.17297 1.4603 -0.001535 0.002035 0.002065 +In 1.45591 13.18093 4.3803 0.001051 -0.002047 -0.000107 +In 4.39601 1.45924 13.17786 -0.000733 0.003261 -0.001713 +In 1.45924 4.39601 13.17786 0.003261 -0.000733 -0.001713 +In 16.15991 16.15991 10.26618 -0.001091 -0.001091 0.003459 +In 16.09711 10.25105 16.10269 -0.001916 0.004572 -0.001721 +In 10.25105 16.09711 16.10269 0.004572 -0.001916 -0.001721 +In 16.08854 7.31985 1.46689 -0.001319 -0.003479 0.001724 +In 16.10378 1.46122 7.31133 -0.002365 -0.000326 0.000247 +In 7.31985 16.08854 1.46689 -0.003479 -0.001319 0.001724 +In 1.46122 16.10378 7.31133 -0.000326 -0.002365 0.000247 +In 7.31814 1.46067 16.0869 -0.001209 0.001803 -0.000125 +In 1.46067 7.31814 16.0869 0.001803 -0.001209 -0.000125 +In 10.25217 1.42297 1.41658 0.003546 0.000276 0.001902 +In 1.42297 10.25217 1.41658 0.000276 0.003546 0.001902 +In 1.46483 1.46483 10.25465 0.000449 0.000449 0.002871 +In 16.10008 16.10008 4.38206 0.000177 0.000177 -0.000317 +In 16.09734 4.39822 16.10022 0.001796 -0.001801 0.000168 +In 16.09882 13.17543 1.46163 0.001218 0.001128 -0.000215 +In 4.39822 16.09734 16.10022 -0.001801 0.001796 0.000168 +In 13.17543 16.09882 1.46163 0.001128 0.001218 -0.000215 +In 16.10579 1.48051 13.18235 0.001335 -0.002535 -0.000113 +In 13.17843 1.48214 16.107 0.001673 -0.002044 0.000481 +In 1.48051 16.10579 13.18235 -0.002535 0.001335 -0.000113 +In 1.48214 13.17843 16.107 -0.002044 0.001673 0.000481 +In 4.38901 1.45703 1.45653 -0.001032 0.000715 -0.000464 +In 1.45703 4.38901 1.45653 0.000715 -0.001032 -0.000464 +In 1.46053 1.46053 4.38403 -0.000248 -0.000248 -0.002145 +In 16.10686 16.10686 16.10631 0.000536 0.000536 -0.000584 +In 16.09824 1.467 1.46203 0.001272 -0.000102 -0.000246 +In 1.467 16.09824 1.46203 -0.000102 0.001272 -0.000246 +In 1.46535 1.46535 16.09916 0.000824 0.000824 0.000115 +P 7.93385 7.93385 7.91225 0.007403 0.007403 0.018061 +P 11.91092 11.91092 8.88612 -0.028831 -0.028831 0.029764 +P 11.76438 8.79053 11.76568 0.015129 -0.033635 0.019385 +P 8.79053 11.76438 11.76568 -0.033635 0.015129 0.019385 +P 11.66912 8.80505 5.96256 -0.010733 0.000219 0.013404 +P 11.73346 5.81398 8.80616 -0.004296 0.005266 -0.005537 +P 8.80505 11.66912 5.96256 0.000219 -0.010733 0.013404 +P 8.7943 5.87195 11.71045 -0.002998 0.002906 -0.005514 +P 5.81398 11.73346 8.80616 0.005266 -0.004296 -0.005537 +P 5.87195 8.7943 11.71045 0.002906 -0.002998 -0.005514 +P 8.72561 5.65099 5.67785 -0.010652 -0.00195 -0.006795 +P 5.65099 8.72561 5.67785 -0.00195 -0.010652 -0.006795 +P 5.78425 5.78425 8.81692 0.003948 0.003948 -0.016434 +P 14.65755 8.79409 8.79043 -0.002073 0.000468 0.002541 +P 8.79409 14.65755 8.79043 0.000468 -0.002073 0.002541 +P 8.7866 8.7866 14.64597 0.001698 0.001698 -0.00077 +P 8.77316 8.77316 2.93506 -0.000638 -0.000638 0.003451 +P 8.76911 2.92797 8.77325 0.001308 0.00061 0.000548 +P 2.92797 8.76911 8.77325 0.00061 0.001308 0.000548 +P 14.67964 11.7368 11.73959 -0.000924 -0.001169 -0.00103 +P 11.7368 14.67964 11.73959 -0.001169 -0.000924 -0.00103 +P 11.71869 11.71869 14.64794 -0.00161 -0.00161 0.001838 +P 14.65495 11.72531 5.84842 -0.005226 0.000258 0.007302 +P 11.72531 14.65495 5.84842 0.000258 -0.005226 0.007302 +P 14.6276 5.85813 11.69725 -0.001624 0.001791 0.004399 +P 11.71141 5.85792 14.63954 0.001389 0.002402 -0.002984 +P 5.85813 14.6276 11.69725 0.001791 -0.001624 0.004399 +P 5.85792 11.71141 14.63954 0.002402 0.001389 -0.002984 +P 14.63815 5.85053 5.86302 -0.004491 0.00531 0.002816 +P 11.70368 11.70368 2.9465 -0.000761 -0.000761 0.003106 +P 11.70701 2.92267 11.7161 0.001109 0.001815 -0.001146 +P 5.85053 14.63815 5.86302 0.00531 -0.004491 0.002816 +P 5.85656 5.85656 14.63668 0.001499 0.001499 -0.001052 +P 2.92267 11.70701 11.7161 0.001815 0.001109 -0.001146 +P 11.71352 5.85582 2.93588 -0.00213 0.004399 0.003055 +P 11.71635 2.91094 5.84318 -0.000723 -0.000977 0.000903 +P 5.85582 11.71352 2.93588 0.004399 -0.00213 0.003055 +P 2.91094 11.71635 5.84318 -0.000977 -0.000723 0.000903 +P 5.84869 2.92434 11.71536 0.002083 0.000923 -0.001254 +P 2.92434 5.84869 11.71536 0.000923 0.002083 -0.001254 +P 5.83552 5.83552 2.90028 -0.002164 -0.002164 -0.001572 +P 5.82963 2.9003 5.83726 0.000575 0.000767 -0.000647 +P 2.9003 5.82963 5.83726 0.000767 0.000575 -0.000647 +P 14.73714 14.73714 8.76498 -0.001598 -0.001598 0.001004 +P 14.65256 8.77934 14.64796 -0.00593 -0.001331 -0.004881 +P 8.77934 14.65256 14.64796 -0.001331 -0.00593 -0.004881 +P 14.62644 8.78275 2.93831 -0.008089 0.000944 0.008753 +P 14.64672 2.91318 8.78625 -0.00299 0.003781 -0.00034 +P 8.78275 14.62644 2.93831 0.000944 -0.008089 0.008753 +P 8.77756 2.9355 14.63105 0.000494 0.001004 -0.000545 +P 2.91318 14.64672 8.78625 0.003781 -0.00299 -0.00034 +P 2.9355 8.77756 14.63105 0.001004 0.000494 -0.000545 +P 8.7568 2.85003 2.84951 -0.000786 0.002134 0.001346 +P 2.85003 8.7568 2.84951 0.002134 -0.000786 0.001346 +P 2.89712 2.89712 8.76561 0.003463 0.003463 -0.001108 +P 0.00957 11.71191 8.78155 5.0e-6 0.000322 0.00042 +P 0.0072 8.78095 11.7139 -0.000138 -0.000589 -0.001095 +P 11.71191 0.00957 8.78155 0.000322 5.0e-6 0.00042 +P 8.78095 0.0072 11.7139 -0.000589 -0.000138 -0.001095 +P 11.70595 8.78124 0.00845 2.3e-5 0.000383 -2.2e-5 +P 8.78124 11.70595 0.00845 0.000383 2.3e-5 -2.2e-5 +P 4.0e-5 8.78038 5.85181 0.00132 0.000821 0.000986 +P 0.00385 5.85239 8.78213 -2.7e-5 0.000744 0.001058 +P 8.78038 4.0e-5 5.85181 0.000821 0.00132 0.000986 +P 5.85239 0.00385 8.78213 0.000744 -2.7e-5 0.001058 +P 8.78099 5.85306 0.00241 -7.0e-5 0.001618 0.001126 +P 5.85306 8.78099 0.00241 0.001618 -7.0e-5 0.001126 +P 14.64453 14.64453 14.6479 -0.000252 -0.000252 0.001673 +P 14.63609 14.63609 2.92302 -0.000612 -0.000612 -0.00105 +P 14.63507 2.9404 14.63616 -0.000213 -0.001094 -0.001168 +P 2.9404 14.63507 14.63616 -0.001094 -0.000213 -0.001168 +P 14.62893 2.92993 2.9182 -5.5e-5 -0.001379 0.000645 +P 2.92993 14.62893 2.9182 -0.001379 -5.5e-5 0.000645 +P 2.92298 2.92298 14.6279 0.000417 0.000417 0.000405 +P 2.91818 2.91818 2.91265 0.000157 0.000157 -0.001121 +P 0.01708 14.64842 11.72141 0.000276 -0.000423 1.0e-6 +P 0.01879 11.7098 14.65793 -0.000405 0.000487 -0.001956 +P 14.64842 0.01708 11.72141 -0.000423 0.000276 1.0e-6 +P 14.63303 11.70761 0.00896 -0.002058 0.00021 0.001366 +P 11.7098 0.01879 14.65793 0.000487 -0.000405 -0.001956 +P 11.70761 14.63303 0.00896 0.00021 -0.002058 0.001366 +P 0.00467 14.64483 5.84268 0.000114 -0.001794 -0.000154 +P 14.64483 0.00467 5.84268 -0.001794 0.000114 -0.000154 +P 17.55407 5.85619 14.63213 0.000506 -0.000114 -0.002234 +P 14.63354 5.86015 17.55917 -0.000917 -0.000548 -0.000898 +P 17.55987 11.71051 2.91881 -0.001986 -0.000595 0.00092 +P 5.85619 17.55407 14.63213 -0.000114 0.000506 -0.002234 +P 5.86015 14.63354 17.55917 -0.000548 -0.000917 -0.000898 +P 11.71051 17.55987 2.91881 -0.000595 -0.001986 0.00092 +P 0.00304 2.93414 11.71032 -0.00116 0.001053 0.000873 +P 11.70779 2.93621 0.00193 -0.000139 0.001406 0.000338 +P 17.54781 5.84705 2.91914 0.00116 -8.9e-5 -0.000852 +P 2.93414 0.00304 11.71032 0.001053 -0.00116 0.000873 +P 17.55169 2.92138 5.84082 -0.000926 0.001033 0.000799 +P 2.93621 11.70779 0.00193 0.001406 -0.000139 0.000338 +P 5.84705 17.54781 2.91914 -8.9e-5 0.00116 -0.000852 +P 2.92138 17.55169 5.84082 0.001033 -0.000926 0.000799 +P 5.84445 2.9162 17.54357 -0.0002 0.000584 -0.000122 +P 2.9162 5.84445 17.54357 0.000584 -0.0002 -0.000122 +P 0.02703 0.02703 8.77127 -0.000169 -0.000169 5.0e-5 +P 17.54112 8.76982 17.54224 -0.002723 0.000342 0.001329 +P 8.76982 17.54112 17.54224 0.000342 -0.002723 0.001329 +P 0.00463 0.00463 14.63631 0.000398 0.000398 0.000206 +P 0.00568 14.63551 0.00114 -0.00056 0.000245 0.000403 +P 14.63551 0.00568 0.00114 0.000245 -0.00056 0.000403 +P 0.0001 0.0001 2.91962 -0.000931 -0.000931 -0.001595 +P 17.55737 2.92732 17.55623 0.000269 -0.001097 -0.000871 +P 2.92732 17.55737 17.55623 -0.001097 0.000269 -0.000871 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.14715352 stress="-5.06251 1.28139 1.19612 1.28139 -5.06251 1.19612 1.19612 1.19612 -5.9802" pbc="T T T" +In 9.74888 9.74888 7.94592 0.093743 0.093743 -0.02311 +In 10.45533 10.45533 10.44498 0.101851 0.101851 -0.083368 +In 10.24858 6.96262 7.14476 0.005265 -0.068141 -0.007106 +In 6.96262 10.24858 7.14476 -0.068141 0.005265 -0.007106 +In 7.29719 7.29719 10.25067 -0.025959 -0.025959 -0.010088 +In 13.21733 10.32135 7.38133 -0.009814 -0.006267 0.009456 +In 13.17884 7.34655 10.24073 0.005056 -0.008439 -0.012389 +In 10.32135 13.21733 7.38133 -0.006267 -0.009814 0.009456 +In 10.2523 7.329 13.18686 -0.009664 -0.004935 0.004335 +In 7.34655 13.17884 10.24073 -0.008439 0.005056 -0.012389 +In 7.329 10.2523 13.18686 -0.004935 -0.009664 0.004335 +In 10.23306 10.23306 4.39807 0.00263 0.00263 -0.017257 +In 10.22928 4.37022 10.2564 0.001186 0.001712 -0.00171 +In 4.37022 10.22928 10.2564 0.001712 0.001186 -0.00171 +In 7.29565 7.29565 4.37156 -0.003709 -0.003709 -0.005562 +In 7.2612 4.36801 7.32113 0.005101 -0.001672 -0.003112 +In 4.36801 7.2612 7.32113 -0.001672 0.005101 -0.003112 +In 13.34742 13.34742 10.31338 -0.009557 -0.009557 -0.012547 +In 13.21791 10.27322 13.20801 0.004974 0.007665 0.005601 +In 10.27322 13.21791 13.20801 0.007665 0.004974 0.005601 +In 13.16493 7.32908 4.42455 -0.003481 -0.008033 -0.001247 +In 13.19257 4.36136 7.31337 -0.00568 0.000291 -0.002814 +In 7.32908 13.16493 4.42455 -0.008033 -0.003481 -0.001247 +In 4.36136 13.19257 7.31337 0.000291 -0.00568 -0.002814 +In 7.31518 4.40079 13.16485 0.001308 0.000627 -0.000776 +In 4.40079 7.31518 13.16485 0.000627 0.001308 -0.000776 +In 10.26301 4.26401 4.27066 -0.000702 0.000934 0.004575 +In 4.26401 10.26301 4.27066 0.000934 -0.000702 0.004575 +In 4.33388 4.33388 10.25079 0.007465 0.007465 -0.001688 +In 16.1157 10.26107 10.2626 0.000841 -0.000911 -0.002357 +In 10.26107 16.1157 10.2626 -0.000911 0.000841 -0.002357 +In 10.25165 10.25165 16.10624 -0.00136 -0.00136 0.003827 +In 16.10547 7.31577 7.3197 0.001499 0.003045 0.002063 +In 13.17771 13.17771 4.39164 0.000752 0.000752 3.3e-5 +In 13.16953 4.3972 13.16937 0.000312 -0.00214 0.000645 +In 7.31577 16.10547 7.3197 0.003045 0.001499 0.002063 +In 7.31816 7.31816 16.10302 0.000239 0.000239 0.000168 +In 4.3972 13.16953 13.16937 -0.00214 0.000312 0.000645 +In 10.24532 7.31007 1.46992 -0.000588 0.002612 -0.000569 +In 7.31007 10.24532 1.46992 0.002612 -0.000588 -0.000569 +In 10.24164 1.46591 7.3146 0.000447 -0.000576 0.000721 +In 7.31292 1.46721 10.24987 0.000966 0.000733 -0.00154 +In 1.46591 10.24164 7.3146 -0.000576 0.000447 0.000721 +In 1.46721 7.31292 10.24987 0.000733 0.000966 -0.00154 +In 4.37735 4.37735 4.37712 -0.000331 -0.000331 -0.000109 +In 16.12056 13.18712 7.31868 -0.000619 -0.000752 5.4e-5 +In 13.18712 16.12056 7.31868 -0.000752 -0.000619 5.4e-5 +In 16.09559 7.31696 13.16562 0.002432 0.000891 5.5e-5 +In 13.17218 7.32499 16.10117 -0.001405 -0.000488 0.002478 +In 7.31696 16.09559 13.16562 0.000891 0.002432 5.5e-5 +In 7.32499 13.17218 16.10117 -0.000488 -0.001405 0.002478 +In 16.10522 10.24584 4.38511 -0.001689 0.00159 0.006251 +In 16.10049 4.39195 10.24411 0.000379 0.000267 -0.001812 +In 10.24584 16.10522 4.38511 0.00159 -0.001689 0.006251 +In 10.24322 4.39212 16.09686 -0.001516 0.001271 0.000772 +In 4.39195 16.10049 10.24411 0.000267 0.000379 -0.001812 +In 4.39212 10.24322 16.09686 0.001271 -0.001516 0.000772 +In 13.1679 10.24526 1.47115 -0.003073 0.000455 0.001703 +In 10.24526 13.1679 1.47115 0.000455 -0.003073 0.001703 +In 13.17594 1.46381 10.2532 -0.000539 -0.000366 -0.001353 +In 10.24382 1.46421 13.18297 -0.000647 0.000861 -0.001862 +In 1.46381 13.17594 10.2532 -0.000366 -0.000539 -0.001353 +In 1.46421 10.24382 13.18297 0.000861 -0.000647 -0.001862 +In 7.3064 4.37681 1.44132 -0.000516 0.000858 0.000545 +In 7.30774 1.44692 4.38129 0.000488 -8.6e-5 0.001285 +In 4.37681 7.3064 1.44132 0.000858 -0.000516 0.000545 +In 4.37514 1.4464 7.31055 0.003053 0.000187 -0.000399 +In 1.44692 7.30774 4.38129 -8.6e-5 0.000488 0.001285 +In 1.4464 4.37514 7.31055 0.000187 0.003053 -0.000399 +In 16.13471 13.18804 13.20502 -0.000409 0.003156 0.000546 +In 13.18804 16.13471 13.20502 0.003156 -0.000409 0.000546 +In 13.18126 13.18126 16.11021 0.001633 0.001633 0.001288 +In 16.08954 4.38683 4.38321 -0.000438 0.001847 -0.000148 +In 4.38683 16.08954 4.38321 0.001847 -0.000438 -0.000148 +In 4.38456 4.38456 16.08584 0.001875 0.001875 0.000145 +In 13.17305 4.40329 1.46031 0.001138 5.0e-6 0.002542 +In 13.18086 1.45598 4.38029 -0.00127 5.8e-5 1.7e-5 +In 4.40329 13.17305 1.46031 5.0e-6 0.001138 0.002542 +In 1.45598 13.18086 4.38029 5.8e-5 -0.00127 1.7e-5 +In 4.39598 1.45932 13.1778 -0.00026 0.00245 -0.000858 +In 1.45932 4.39598 13.1778 0.00245 -0.00026 -0.000858 +In 16.15994 16.15994 10.26646 -0.002054 -0.002054 -0.00115 +In 16.09711 10.25125 16.10266 -0.002297 0.001783 -0.001624 +In 10.25125 16.09711 16.10266 0.001783 -0.002297 -0.001624 +In 16.08857 7.31973 1.46686 -0.002344 -0.002149 0.003002 +In 16.10374 1.46119 7.31135 -0.002146 0.000182 -0.000149 +In 7.31973 16.08857 1.46686 -0.002149 -0.002344 0.003002 +In 1.46119 16.10374 7.31135 0.000182 -0.002146 -0.000149 +In 7.31809 1.46073 16.08687 -0.00051 0.001192 0.000494 +In 1.46073 7.31809 16.08687 0.001192 -0.00051 0.000494 +In 10.25236 1.42297 1.4166 0.000664 0.00031 0.002108 +In 1.42297 10.25236 1.4166 0.00031 0.000664 0.002108 +In 1.46483 1.46483 10.25487 0.000673 0.000673 -0.000856 +In 16.10009 16.10009 4.38205 4.1e-5 4.1e-5 -0.000135 +In 16.09739 4.39817 16.10023 0.001364 -0.001245 3.1e-5 +In 16.09887 13.17545 1.4616 0.000585 0.001112 0.000282 +In 4.39817 16.09739 16.10023 -0.001245 0.001364 3.1e-5 +In 13.17545 16.09887 1.4616 0.001112 0.000585 0.000282 +In 16.10583 1.48044 13.18233 0.000961 -0.001779 0.000162 +In 13.1785 1.48208 16.10699 0.000686 -0.001444 0.000923 +In 1.48044 16.10583 13.18233 -0.001779 0.000961 0.000162 +In 1.48208 13.1785 16.10699 -0.001444 0.000686 0.000923 +In 4.38899 1.45704 1.45652 -0.000968 0.000807 -0.000395 +In 1.45704 4.38899 1.45652 0.000807 -0.000968 -0.000395 +In 1.46052 1.46052 4.38396 -0.000149 -0.000149 -0.001453 +In 16.10686 16.10686 16.10625 0.000784 0.000784 0.000482 +In 16.09827 1.467 1.46202 0.001117 -7.3e-5 -8.9e-5 +In 1.467 16.09827 1.46202 -7.3e-5 0.001117 -8.9e-5 +In 1.46537 1.46537 16.09914 0.000681 0.000681 0.000383 +P 7.93481 7.93481 7.91242 -0.01048 -0.01048 0.020092 +P 11.91029 11.91029 8.88582 -0.024776 -0.024776 0.044819 +P 11.76399 8.79068 11.76526 0.027809 -0.047132 0.033609 +P 8.79068 11.76399 11.76526 -0.047132 0.027809 0.033609 +P 11.66878 8.8052 5.96305 -0.006411 -0.003097 0.007171 +P 11.73342 5.81417 8.80599 -0.004717 0.002958 -0.003653 +P 8.8052 11.66878 5.96305 -0.003097 -0.006411 0.007171 +P 8.79424 5.87205 11.71037 -0.00277 0.001658 -0.00566 +P 5.81417 11.73342 8.80599 0.002958 -0.004717 -0.003653 +P 5.87205 8.79424 11.71037 0.001658 -0.00277 -0.00566 +P 8.72537 5.65134 5.67807 -0.009065 -0.009824 -0.013303 +P 5.65134 8.72537 5.67807 -0.009824 -0.009065 -0.013303 +P 5.7846 5.7846 8.81642 -0.002058 -0.002058 -0.01098 +P 14.65753 8.79411 8.79044 -0.002354 0.00032 0.003086 +P 8.79411 14.65753 8.79044 0.00032 -0.002354 0.003086 +P 8.7866 8.7866 14.64596 0.002148 0.002148 -0.000981 +P 8.77316 8.77316 2.93514 -0.000948 -0.000948 0.002898 +P 8.76911 2.92798 8.77325 0.001669 0.000568 0.000749 +P 2.92798 8.76911 8.77325 0.000568 0.001669 0.000749 +P 14.67952 11.73674 11.73951 0.001277 -0.000131 0.000288 +P 11.73674 14.67952 11.73951 -0.000131 0.001277 0.000288 +P 11.71866 11.71866 14.64796 -0.001493 -0.001493 0.001986 +P 14.65491 11.72535 5.84853 -0.006043 -0.000499 0.007273 +P 11.72535 14.65491 5.84853 -0.000499 -0.006043 0.007273 +P 14.62759 5.8582 11.69729 -0.002034 0.000885 0.005012 +P 11.71144 5.85797 14.63952 0.001004 0.002055 -0.003437 +P 5.8582 14.62759 11.69729 0.000885 -0.002034 0.005012 +P 5.85797 11.71144 14.63952 0.002055 0.001004 -0.003437 +P 14.63802 5.8507 5.86303 -0.003277 0.003405 0.003424 +P 11.70363 11.70363 2.9466 0.000103 0.000103 0.002077 +P 11.70703 2.9227 11.71607 0.000904 0.00156 -0.000939 +P 5.8507 14.63802 5.86303 0.003405 -0.003277 0.003424 +P 5.85658 5.85658 14.63672 0.001601 0.001601 -0.002173 +P 2.9227 11.70703 11.71607 0.00156 0.000904 -0.000939 +P 11.71346 5.85595 2.93607 -0.0016 0.003029 8.5e-5 +P 11.71633 2.91101 5.84314 -0.000645 -0.002707 0.001927 +P 5.85595 11.71346 2.93607 0.003029 -0.0016 8.5e-5 +P 2.91101 11.71633 5.84314 -0.002707 -0.000645 0.001927 +P 5.84867 2.92438 11.71531 0.003112 0.000218 -0.000494 +P 2.92438 5.84867 11.71531 0.000218 0.003112 -0.000494 +P 5.83548 5.83548 2.90027 -0.001933 -0.001933 -0.001879 +P 5.82959 2.90026 5.83717 0.001658 0.001714 0.00107 +P 2.90026 5.82959 5.83717 0.001714 0.001658 0.00107 +P 14.73698 14.73698 8.76486 0.001124 0.001124 0.003829 +P 14.65244 8.77924 14.64788 -0.00527 0.000226 -0.004736 +P 8.77924 14.65244 14.64788 0.000226 -0.00527 -0.004736 +P 14.62625 8.78274 2.93853 -0.00668 0.001392 0.006686 +P 14.64671 2.91324 8.78624 -0.003833 0.003629 -0.000279 +P 8.78274 14.62625 2.93853 0.001392 -0.00668 0.006686 +P 8.77756 2.93552 14.63107 0.000627 0.000788 -0.001187 +P 2.91324 14.64671 8.78624 0.003629 -0.003833 -0.000279 +P 2.93552 8.77756 14.63107 0.000788 0.000627 -0.001187 +P 8.7567 2.85012 2.84956 0.001165 0.001075 0.0008 +P 2.85012 8.7567 2.84956 0.001075 0.001165 0.0008 +P 2.89721 2.89721 8.76549 0.002624 0.002624 0.001108 +P 0.00957 11.7119 8.78152 -6.7e-5 0.000469 0.001132 +P 0.0072 8.78091 11.71388 -8.7e-5 2.3e-5 -0.000985 +P 11.7119 0.00957 8.78152 0.000469 -6.7e-5 0.001132 +P 8.78091 0.0072 11.71388 2.3e-5 -8.7e-5 -0.000985 +P 11.70594 8.78122 0.0085 0.000217 0.000895 -0.00105 +P 8.78122 11.70594 0.0085 0.000895 0.000217 -0.00105 +P 2.0e-5 8.78037 5.8518 0.002103 0.001284 0.001413 +P 0.00385 5.85238 8.78209 0.000107 0.001238 0.002088 +P 8.78037 2.0e-5 5.8518 0.001284 0.002103 0.001413 +P 5.85238 0.00385 8.78209 0.001238 0.000107 0.002088 +P 8.78097 5.85306 0.00245 0.000265 0.001942 0.000658 +P 5.85306 8.78097 0.00245 0.001942 0.000265 0.000658 +P 14.64453 14.64453 14.64794 -0.000361 -0.000361 0.001259 +P 14.63606 14.63606 2.92305 -0.000174 -0.000174 -0.001923 +P 14.63503 2.94039 14.63616 0.000496 -0.001285 -0.001455 +P 2.94039 14.63503 14.63616 -0.001285 0.000496 -0.001455 +P 14.62892 2.92993 2.91822 0.00021 -0.001861 0.000565 +P 2.92993 14.62892 2.91822 -0.001861 0.00021 0.000565 +P 2.92297 2.92297 14.62792 0.000718 0.000718 0.000175 +P 2.91817 2.91817 2.91263 0.000376 0.000376 -0.001152 +P 0.01705 14.64844 11.72138 0.00082 -0.00114 0.000533 +P 0.01877 11.70975 14.65795 -0.00021 0.001649 -0.003042 +P 14.64844 0.01705 11.72138 -0.00114 0.00082 0.000533 +P 14.63303 11.70757 0.00899 -0.002664 0.001104 0.001183 +P 11.70975 0.01877 14.65795 0.001649 -0.00021 -0.003042 +P 11.70757 14.63303 0.00899 0.001104 -0.002664 0.001183 +P 0.00467 14.64485 5.84269 0.000151 -0.002673 -0.000359 +P 14.64485 0.00467 5.84269 -0.002673 0.000151 -0.000359 +P 17.55406 5.85624 14.63214 0.000781 -0.001022 -0.002933 +P 14.63354 5.86019 17.55919 -0.001255 -0.001401 -0.001424 +P 17.55985 11.71047 2.91879 -0.002086 6.4e-5 0.001568 +P 5.85624 17.55406 14.63214 -0.001022 0.000781 -0.002933 +P 5.86019 14.63354 17.55919 -0.001401 -0.001255 -0.001424 +P 11.71047 17.55985 2.91879 6.4e-5 -0.002086 0.001568 +P 0.00305 2.93414 11.71029 -0.001703 0.001373 0.001852 +P 11.70773 2.93623 0.00199 0.001118 0.001388 -0.000828 +P 17.54781 5.84705 2.91911 0.001476 -0.000176 -0.000459 +P 2.93414 0.00305 11.71029 0.001373 -0.001703 0.001852 +P 17.55166 2.9214 5.84081 -0.00058 0.000822 0.001307 +P 2.93623 11.70773 0.00199 0.001388 0.001118 -0.000828 +P 5.84705 17.54781 2.91911 -0.000176 0.001476 -0.000459 +P 2.9214 17.55166 5.84081 0.000822 -0.00058 0.001307 +P 5.84445 2.91618 17.54356 -0.000308 0.00108 6.3e-5 +P 2.91618 5.84445 17.54356 0.00108 -0.000308 6.3e-5 +P 0.02701 0.02701 8.77115 0.000191 0.000191 0.002418 +P 17.54105 8.76976 17.5423 -0.002199 0.001608 0.00061 +P 8.76976 17.54105 17.5423 0.001608 -0.002199 0.00061 +P 0.00464 0.00464 14.6363 0.000376 0.000376 0.000411 +P 0.00567 14.63547 0.00117 -0.000703 0.001007 -6.7e-5 +P 14.63547 0.00567 0.00117 0.001007 -0.000703 -6.7e-5 +P 9.0e-5 9.0e-5 2.91961 -0.000972 -0.000972 -0.00181 +P 17.55736 2.92731 17.55621 0.000447 -0.001303 -0.00079 +P 2.92731 17.55736 17.55621 -0.001303 0.000447 -0.00079 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.15010522 stress="-5.06246 1.31215 1.18821 1.31215 -5.06246 1.18821 1.18821 1.18821 -5.9696" pbc="T T T" +In 9.75295 9.75295 7.94162 0.058996 0.058996 -0.012851 +In 10.46183 10.46183 10.44373 0.057259 0.057259 -0.035616 +In 10.24872 6.95883 7.14431 -0.010092 -0.033144 -0.001641 +In 6.95883 10.24872 7.14431 -0.033144 -0.010092 -0.001641 +In 7.29559 7.29559 10.25013 -0.017038 -0.017038 -0.0049 +In 13.2167 10.32101 7.38186 -0.003919 -0.007904 0.005743 +In 13.17913 7.34598 10.2401 0.00515 -0.007122 -0.007798 +In 10.32101 13.2167 7.38186 -0.007904 -0.003919 0.005743 +In 10.25175 7.3287 13.18709 -0.011208 -0.006275 0.003902 +In 7.34598 13.17913 10.2401 -0.007122 0.00515 -0.007798 +In 7.3287 10.25175 13.18709 -0.006275 -0.011208 0.003902 +In 10.23321 10.23321 4.39714 0.001174 0.001174 -0.009942 +In 10.22934 4.37029 10.25632 0.000702 0.002003 0.000133 +In 4.37029 10.22934 10.25632 0.002003 0.000702 0.000133 +In 7.29542 7.29542 4.37125 -0.002293 -0.002293 -0.005232 +In 7.26151 4.36796 7.32103 0.003707 -0.002702 -0.003172 +In 4.36796 7.26151 7.32103 -0.002702 0.003707 -0.003172 +In 13.34705 13.34705 10.31297 -0.004737 -0.004737 -0.009061 +In 13.2182 10.27379 13.20832 0.002401 0.002005 0.003098 +In 10.27379 13.2182 13.20832 0.002005 0.002401 0.003098 +In 13.16479 7.32855 4.42441 -0.003706 -0.004077 0.001426 +In 13.19219 4.36135 7.31319 -0.003332 0.000399 -0.000743 +In 7.32855 13.16479 4.42441 -0.004077 -0.003706 0.001426 +In 4.36135 13.19219 7.31319 0.000399 -0.003332 -0.000743 +In 7.31526 4.40082 13.16478 0.00316 0.001276 -0.001506 +In 4.40082 7.31526 13.16478 0.001276 0.00316 -0.001506 +In 10.26314 4.26396 4.27085 -0.001878 9.2e-5 0.001987 +In 4.26396 10.26314 4.27085 9.2e-5 -0.001878 0.001987 +In 4.3342 4.3342 10.25087 0.006789 0.006789 -0.003782 +In 16.11575 10.26104 10.26249 0.000892 -0.000907 -0.00078 +In 10.26104 16.11575 10.26249 -0.000907 0.000892 -0.00078 +In 10.25159 10.25159 16.10644 -0.001358 -0.001358 0.002455 +In 16.10558 7.31595 7.31982 0.000756 0.002428 0.00145 +In 13.17775 13.17775 4.39161 0.000851 0.000851 0.000802 +In 13.16955 4.39708 13.1694 9.6e-5 -0.001354 0.000824 +In 7.31595 16.10558 7.31982 0.002428 0.000756 0.00145 +In 7.31818 7.31818 16.103 0.000708 0.000708 -0.000342 +In 4.39708 13.16955 13.1694 -0.001354 9.6e-5 0.000824 +In 10.24531 7.31024 1.46985 -0.001053 0.00232 -0.000424 +In 7.31024 10.24531 1.46985 0.00232 -0.001053 -0.000424 +In 10.24169 1.46588 7.31466 0.00015 -0.00061 0.001488 +In 7.31299 1.46727 10.2498 0.000651 0.000567 -0.000773 +In 1.46588 10.24169 7.31466 -0.00061 0.00015 0.001488 +In 1.46727 7.31299 10.2498 0.000567 0.000651 -0.000773 +In 4.37735 4.37735 4.37712 -0.000826 -0.000826 0.000381 +In 16.12053 13.18705 7.3187 -0.000239 0.000344 0.000469 +In 13.18705 16.12053 7.3187 0.000344 -0.000239 0.000469 +In 16.09573 7.317 13.1656 0.001005 0.001492 0.000542 +In 13.17209 7.32496 16.10131 -0.000784 -0.000263 0.00043 +In 7.317 16.09573 13.1656 0.001492 0.001005 0.000542 +In 7.32496 13.17209 16.10131 -0.000263 -0.000784 0.00043 +In 16.10515 10.24594 4.38547 -0.002599 0.000326 0.005007 +In 16.10051 4.39195 10.24403 -0.00138 0.001115 0.000775 +In 10.24594 16.10515 4.38547 0.000326 -0.002599 0.005007 +In 10.24314 4.39218 16.09691 3.6e-5 0.00191 -0.000559 +In 4.39195 16.10051 10.24403 0.001115 -0.00138 0.000775 +In 4.39218 10.24314 16.09691 0.00191 3.6e-5 -0.000559 +In 13.1677 10.2453 1.47122 -0.001634 -4.5e-5 0.001618 +In 10.2453 13.1677 1.47122 -4.5e-5 -0.001634 0.001618 +In 13.17589 1.46377 10.25314 0.000131 0.000815 -0.000655 +In 10.24379 1.46425 13.18286 -0.000267 0.001125 -0.001472 +In 1.46377 13.17589 10.25314 0.000815 0.000131 -0.000655 +In 1.46425 10.24379 13.18286 0.001125 -0.000267 -0.001472 +In 7.30638 4.37686 1.44136 0.000208 9.4e-5 -0.000179 +In 7.30778 1.44692 4.38137 0.000165 0.000598 0.000259 +In 4.37686 7.30638 1.44136 9.4e-5 0.000208 -0.000179 +In 4.37533 1.44642 7.31056 0.001587 0.000588 -0.000459 +In 1.44692 7.30778 4.38137 0.000598 0.000165 0.000259 +In 1.44642 4.37533 7.31056 0.000588 0.001587 -0.000459 +In 16.13468 13.18826 13.20506 -0.000393 0.002045 6.4e-5 +In 13.18826 16.13468 13.20506 0.002045 -0.000393 6.4e-5 +In 13.18135 13.18135 16.11025 0.000451 0.000451 0.001452 +In 16.08953 4.38691 4.38318 -0.001095 0.002274 0.001183 +In 4.38691 16.08953 4.38318 0.002274 -0.001095 0.001183 +In 4.38468 4.38468 16.08583 0.001783 0.001783 -0.000439 +In 13.17314 4.40325 1.46044 0.000209 0.000589 0.001967 +In 13.18076 1.45601 4.38029 -0.000768 -0.000629 -0.000284 +In 4.40325 13.17314 1.46044 0.000589 0.000209 0.001967 +In 1.45601 13.18076 4.38029 -0.000629 -0.000768 -0.000284 +In 4.39595 1.45949 13.17772 0.000123 0.001838 -0.001126 +In 1.45949 4.39595 13.17772 0.001838 0.000123 -0.001126 +In 16.15985 16.15985 10.26653 -0.000867 -0.000867 -0.000336 +In 16.09698 10.25144 16.10257 -0.002962 -0.001117 -0.00239 +In 10.25144 16.09698 16.10257 -0.001117 -0.002962 -0.00239 +In 16.08847 7.31956 1.46699 -0.003375 0.000516 0.003113 +In 16.10361 1.46118 7.31135 -0.001858 0.00077 0.000766 +In 7.31956 16.08847 1.46699 0.000516 -0.003375 0.003113 +In 1.46118 16.10361 7.31135 0.00077 -0.001858 0.000766 +In 7.31804 1.46081 16.08688 0.000626 0.000143 0.00043 +In 1.46081 7.31804 16.08688 0.000143 0.000626 0.00043 +In 10.25248 1.42299 1.41671 -0.001224 0.000307 0.000936 +In 1.42299 10.25248 1.41671 0.000307 -0.001224 0.000936 +In 1.46486 1.46486 10.25493 0.001498 0.001498 -0.00087 +In 16.10009 16.10009 4.38203 -0.000357 -0.000357 0.000403 +In 16.09748 4.39808 16.10024 0.000747 -0.000601 -0.001143 +In 16.09892 13.17551 1.4616 -3.7e-5 0.000325 -0.000189 +In 4.39808 16.09748 16.10024 -0.000601 0.000747 -0.001143 +In 13.17551 16.09892 1.4616 0.000325 -3.7e-5 -0.000189 +In 16.1059 1.48032 13.18233 0.000609 -0.000704 5.0e-6 +In 13.17857 1.48198 16.10703 1.1e-5 -0.000626 0.000332 +In 1.48032 16.1059 13.18233 -0.000704 0.000609 5.0e-6 +In 1.48198 13.17857 16.10703 -0.000626 1.1e-5 0.000332 +In 4.38893 1.45708 1.4565 -0.000576 0.000664 -0.000877 +In 1.45708 4.38893 1.4565 0.000664 -0.000576 -0.000877 +In 1.46051 1.46051 4.38385 -0.000185 -0.000185 -0.000161 +In 16.1069 16.1069 16.10625 0.000737 0.000737 0.000477 +In 16.09834 1.46699 1.46201 0.000462 -7.5e-5 -0.000417 +In 1.46699 16.09834 1.46201 -7.5e-5 0.000462 -0.000417 +In 1.46541 1.46541 16.09916 0.000606 0.000606 -0.00038 +P 7.93472 7.93472 7.91353 0.017647 0.017647 0.010232 +P 11.90872 11.90872 8.88797 0.012782 0.012782 0.013392 +P 11.76523 8.78834 11.76679 0.012216 -0.015235 0.011191 +P 8.78834 11.76523 11.76679 -0.015235 0.012216 0.011191 +P 11.66829 8.80512 5.96364 -0.008687 -0.007126 0.003774 +P 11.73316 5.81441 8.80572 0.002585 -0.006443 0.0018 +P 8.80512 11.66829 5.96364 -0.007126 -0.008687 0.003774 +P 8.79408 5.87218 11.71005 -0.004606 -0.00145 -0.004023 +P 5.81441 11.73316 8.80572 -0.006443 0.002585 0.0018 +P 5.87218 8.79408 11.71005 -0.00145 -0.004606 -0.004023 +P 8.7248 5.651 5.67749 -0.010691 -0.014601 -0.017419 +P 5.651 8.7248 5.67749 -0.014601 -0.010691 -0.017419 +P 5.78465 5.78465 8.81563 -0.008685 -0.008685 -0.010963 +P 14.6574 8.79413 8.7906 -0.000978 0.000829 0.001941 +P 8.79413 14.6574 8.7906 0.000829 -0.000978 0.001941 +P 8.78671 8.78671 14.64591 0.000963 0.000963 0.001681 +P 8.77312 8.77312 2.93532 -0.001837 -0.001837 0.00062 +P 8.7692 2.92802 8.77328 0.002121 0.000537 3.5e-5 +P 2.92802 8.7692 8.77328 0.000537 0.002121 3.5e-5 +P 14.67952 11.7367 11.73948 0.001473 0.001798 -0.001123 +P 11.7367 14.67952 11.73948 0.001798 0.001473 -0.001123 +P 11.71857 11.71857 14.64807 -0.000471 -0.000471 0.00338 +P 14.65459 11.72534 5.84895 -0.008549 -0.000571 0.009511 +P 11.72534 14.65459 5.84895 -0.000571 -0.008549 0.009511 +P 14.62749 5.85828 11.69756 0.000644 -0.002209 0.001429 +P 11.71151 5.8581 14.63933 -0.000545 -0.000511 -0.000579 +P 5.85828 14.62749 11.69756 -0.002209 0.000644 0.001429 +P 5.8581 11.71151 14.63933 -0.000511 -0.000545 -0.000579 +P 14.6378 5.85095 5.86321 -0.000992 0.001203 0.003188 +P 11.70361 11.70361 2.94675 0.002533 0.002533 -0.000531 +P 11.70709 2.9228 11.71601 0.000358 0.000798 -0.001355 +P 5.85095 14.6378 5.86321 0.001203 -0.000992 0.003188 +P 5.85667 5.85667 14.63663 0.001197 0.001197 -0.00189 +P 2.9228 11.70709 11.71601 0.000798 0.000358 -0.001355 +P 11.71335 5.85616 2.93616 -0.002487 0.000145 -0.00153 +P 11.71629 2.9109 5.84323 -0.000998 -0.002776 0.001109 +P 5.85616 11.71335 2.93616 0.000145 -0.002487 -0.00153 +P 2.9109 11.71629 5.84323 -0.002776 -0.000998 0.001109 +P 5.84882 2.92442 11.71526 0.00242 0.000286 -0.000355 +P 2.92442 5.84882 11.71526 0.000286 0.00242 -0.000355 +P 5.83536 5.83536 2.90017 -0.002033 -0.002033 -0.001833 +P 5.82965 2.90033 5.83718 0.001602 0.001143 0.000882 +P 2.90033 5.82965 5.83718 0.001143 0.001602 0.000882 +P 14.73696 14.73696 8.765 -0.000676 -0.000676 0.002248 +P 14.65211 8.77921 14.64761 -0.001007 0.000892 -9.8e-5 +P 8.77921 14.65211 14.64761 0.000892 -0.001007 -9.8e-5 +P 14.62583 8.78281 2.93898 -0.003994 0.000961 0.004568 +P 14.64652 2.91346 8.78622 -0.003307 0.00244 -0.001298 +P 8.78281 14.62583 2.93898 0.000961 -0.003994 0.004568 +P 8.77759 2.93557 14.63102 0.000225 -1.0e-6 -0.000313 +P 2.91346 14.64652 8.78622 0.00244 -0.003307 -0.001298 +P 2.93557 8.77759 14.63102 -1.0e-6 0.000225 -0.000313 +P 8.75671 2.85021 2.84962 0.00205 6.3e-5 0.00037 +P 2.85021 8.75671 2.84962 6.3e-5 0.00205 0.00037 +P 2.89739 2.89739 8.76549 0.00198 0.00198 0.002117 +P 0.00957 11.71193 8.78157 -0.000543 0.000237 0.000406 +P 0.00719 8.78089 11.71382 0.000269 0.00048 -0.001489 +P 11.71193 0.00957 8.78157 0.000237 -0.000543 0.000406 +P 8.78089 0.00719 11.71382 0.00048 0.000269 -0.001489 +P 11.70595 8.78126 0.00847 0.000117 0.000925 -8.7e-5 +P 8.78126 11.70595 0.00847 0.000925 0.000117 -8.7e-5 +P 0.00012 8.78043 5.85187 0.001464 0.001281 0.001503 +P 0.00385 5.85243 8.78218 -4.3e-5 0.001752 0.001338 +P 8.78043 0.00012 5.85187 0.001281 0.001464 0.001503 +P 5.85243 0.00385 8.78218 0.001752 -4.3e-5 0.001338 +P 8.78098 5.85317 0.0025 2.8e-5 0.001595 0.000943 +P 5.85317 8.78098 0.0025 0.001595 2.8e-5 0.000943 +P 14.64451 14.64451 14.64803 0.000167 0.000167 0.001143 +P 14.63604 14.63604 2.92296 8.1e-5 8.1e-5 -0.000789 +P 14.63504 2.94032 14.63608 0.000981 -0.00164 -0.00035 +P 2.94032 14.63504 14.63608 -0.00164 0.000981 -0.00035 +P 14.62892 2.92984 2.91825 0.000472 -0.001348 0.000933 +P 2.92984 14.62892 2.91825 -0.001348 0.000472 0.000933 +P 2.923 2.923 14.62793 0.001073 0.001073 0.000592 +P 2.91818 2.91818 2.91257 0.000287 0.000287 -0.000405 +P 0.01708 14.6484 11.7214 0.000516 -0.000665 -0.000171 +P 0.01875 11.70981 14.65781 -0.000101 0.001579 -0.002625 +P 14.6484 0.01708 11.7214 -0.000665 0.000516 -0.000171 +P 14.63289 11.7076 0.00906 -0.001842 0.001037 0.001667 +P 11.70981 0.01875 14.65781 0.001579 -0.000101 -0.002625 +P 11.7076 14.63289 0.00906 0.001037 -0.001842 0.001667 +P 0.00468 14.64472 5.84268 -0.000378 -0.002257 -0.000411 +P 14.64472 0.00468 5.84268 -0.002257 -0.000378 -0.000411 +P 17.5541 5.8562 14.63199 0.001195 -0.001139 -0.00158 +P 14.63348 5.86013 17.55912 -0.000703 -0.001592 -0.000541 +P 17.55973 11.71046 2.91886 -0.002609 0.000231 0.002602 +P 5.8562 17.5541 14.63199 -0.001139 0.001195 -0.00158 +P 5.86013 14.63348 17.55912 -0.001592 -0.000703 -0.000541 +P 11.71046 17.55973 2.91886 0.000231 -0.002609 0.002602 +P 0.00296 2.93421 11.71037 -0.000776 0.000491 0.000915 +P 11.70776 2.93631 0.00198 0.001268 0.000664 -9.3e-5 +P 17.54788 5.84705 2.91907 0.001301 -0.000196 0.000298 +P 2.93421 0.00296 11.71037 0.000491 -0.000776 0.000915 +P 17.55162 2.92146 5.84087 -0.000288 0.000629 0.00086 +P 2.93631 11.70776 0.00198 0.000664 0.001268 -9.3e-5 +P 5.84705 17.54788 2.91907 -0.000196 0.001301 0.000298 +P 2.92146 17.55162 5.84087 0.000629 -0.000288 0.00086 +P 5.84444 2.91623 17.54356 -0.000231 0.001097 0.000481 +P 2.91623 5.84444 17.54356 0.001097 -0.000231 0.000481 +P 0.02701 0.02701 8.77122 -0.000553 -0.000553 0.001771 +P 17.54091 8.76982 17.54235 -0.001849 0.001669 0.000749 +P 8.76982 17.54091 17.54235 0.001669 -0.001849 0.000749 +P 0.00466 0.00466 14.63632 0.000316 0.000316 0.000892 +P 0.00564 14.63551 0.00118 -0.000473 0.00123 0.000213 +P 14.63551 0.00564 0.00118 0.00123 -0.000473 0.000213 +P 4.0e-5 4.0e-5 2.91951 -0.000611 -0.000611 -0.000844 +P 17.55738 2.92724 17.55616 0.00059 -0.000824 -6.4e-5 +P 2.92724 17.55738 17.55616 -0.000824 0.00059 -6.4e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.15124723 stress="-5.06165 1.34563 1.17901 1.34563 -5.06165 1.17901 1.17901 1.17901 -5.95752" pbc="T T T" +In 9.75739 9.75739 7.93692 0.021278 0.021278 -0.001362 +In 10.46892 10.46892 10.44235 0.006372 0.006372 0.018541 +In 10.24888 6.95469 7.14382 -0.026779 0.004557 0.004124 +In 6.95469 10.24888 7.14382 0.004557 -0.026779 0.004124 +In 7.29384 7.29384 10.24953 -0.007193 -0.007193 0.000857 +In 13.21602 10.32064 7.38245 0.002879 -0.009618 0.001444 +In 13.17944 7.34536 10.23941 0.00517 -0.005544 -0.002624 +In 10.32064 13.21602 7.38245 -0.009618 0.002879 0.001444 +In 10.25115 7.32837 13.18734 -0.012763 -0.007708 0.00336 +In 7.34536 13.17944 10.23941 -0.005544 0.00517 -0.002624 +In 7.32837 10.25115 13.18734 -0.007708 -0.012763 0.00336 +In 10.23338 10.23338 4.39613 -0.000364 -0.000364 -0.002242 +In 10.2294 4.37038 10.25623 0.000144 0.002281 0.002193 +In 4.37038 10.2294 10.25623 0.002281 0.000144 0.002193 +In 7.29517 7.29517 4.37092 -0.000653 -0.000653 -0.004669 +In 7.26184 4.3679 7.32092 0.00214 -0.003808 -0.003195 +In 4.3679 7.26184 7.32092 -0.003808 0.00214 -0.003195 +In 13.34663 13.34663 10.31252 0.000658 0.000658 -0.005104 +In 13.21852 10.27442 13.20865 -0.000347 -0.004106 0.000385 +In 10.27442 13.21852 13.20865 -0.004106 -0.000347 0.000385 +In 13.16464 7.32797 4.42425 -0.003928 0.000454 0.004405 +In 13.19177 4.36135 7.31299 -0.00075 0.000512 0.001516 +In 7.32797 13.16464 4.42425 0.000454 -0.003928 0.004405 +In 4.36135 13.19177 7.31299 0.000512 -0.00075 0.001516 +In 7.31534 4.40085 13.16471 0.005007 0.001927 -0.002193 +In 4.40085 7.31534 13.16471 0.001927 0.005007 -0.002193 +In 10.26329 4.26389 4.27106 -0.003187 -0.000824 -0.000836 +In 4.26389 10.26329 4.27106 -0.000824 -0.003187 -0.000836 +In 4.33455 4.33455 10.25096 0.006045 0.006045 -0.006119 +In 16.1158 10.26102 10.26236 0.000902 -0.000916 0.001084 +In 10.26102 16.1158 10.26236 -0.000916 0.000902 0.001084 +In 10.25153 10.25153 16.10666 -0.001292 -0.001292 0.000921 +In 16.1057 7.31614 7.31995 1.8e-5 0.001772 0.000783 +In 13.1778 13.1778 4.39157 0.000963 0.000963 0.001599 +In 13.16957 4.39694 13.16944 -0.000151 -0.000462 0.000992 +In 7.31614 16.1057 7.31995 0.001772 1.8e-5 0.000783 +In 7.3182 7.3182 16.10299 0.001217 0.001217 -0.000922 +In 4.39694 13.16957 13.16944 -0.000462 -0.000151 0.000992 +In 10.24529 7.31042 1.46978 -0.001594 0.002024 -0.000285 +In 7.31042 10.24529 1.46978 0.002024 -0.001594 -0.000285 +In 10.24174 1.46584 7.31473 -0.000351 -0.000499 0.002143 +In 7.31308 1.46733 10.24972 0.000271 0.000358 0.000101 +In 1.46584 10.24174 7.31473 -0.000499 -0.000351 0.002143 +In 1.46733 7.31308 10.24972 0.000358 0.000271 0.000101 +In 4.37734 4.37734 4.37712 -0.0013 -0.0013 0.000953 +In 16.12048 13.18699 7.31872 0.000202 0.001581 0.000868 +In 13.18699 16.12048 7.31872 0.001581 0.000202 0.000868 +In 16.09588 7.31703 13.16557 -0.000666 0.002116 0.001058 +In 13.17199 7.32492 16.10146 -5.7e-5 3.0e-5 -0.001949 +In 7.31703 16.09588 13.16557 0.002116 -0.000666 0.001058 +In 7.32492 13.17199 16.10146 3.0e-5 -5.7e-5 -0.001949 +In 16.10508 10.24604 4.38586 -0.003596 -0.001004 0.003737 +In 16.10054 4.39196 10.24395 -0.003277 0.002051 0.003578 +In 10.24604 16.10508 4.38586 -0.001004 -0.003596 0.003737 +In 10.24305 4.39225 16.09695 0.001747 0.002566 -0.00204 +In 4.39196 16.10054 10.24395 0.002051 -0.003277 0.003578 +In 4.39225 10.24305 16.09695 0.002566 0.001747 -0.00204 +In 13.16749 10.24535 1.47129 -3.3e-5 -0.000607 0.001513 +In 10.24535 13.16749 1.47129 -0.000607 -3.3e-5 0.001513 +In 13.17584 1.46373 10.25308 0.000862 0.0021 0.000119 +In 10.24376 1.4643 13.18273 0.000143 0.001411 -0.001018 +In 1.46373 13.17584 10.25308 0.0021 0.000862 0.000119 +In 1.4643 10.24376 13.18273 0.001411 0.000143 -0.001018 +In 7.30637 4.37692 1.44141 0.001016 -0.000738 -0.000942 +In 7.30782 1.44692 4.38146 -0.000145 0.001361 -0.000802 +In 4.37692 7.30637 1.44141 -0.000738 0.001016 -0.000942 +In 4.37554 1.44644 7.31058 2.3e-5 0.001048 -0.000414 +In 1.44692 7.30782 4.38146 0.001361 -0.000145 -0.000802 +In 1.44644 4.37554 7.31058 0.001048 2.3e-5 -0.000414 +In 16.13465 13.18851 13.20509 -0.000358 0.000789 -0.00044 +In 13.18851 16.13465 13.20509 0.000789 -0.000358 -0.00044 +In 13.18144 13.18144 16.11028 -0.000755 -0.000755 0.00153 +In 16.08952 4.387 4.38314 -0.001761 0.00269 0.002586 +In 4.387 16.08952 4.38314 0.00269 -0.001761 0.002586 +In 4.38481 4.38481 16.08583 0.001683 0.001683 -0.001082 +In 13.17324 4.4032 1.46058 -0.000765 0.001182 0.001333 +In 13.18066 1.45604 4.38029 -0.000222 -0.00137 -0.000624 +In 4.4032 13.17324 1.46058 0.001182 -0.000765 0.001333 +In 1.45604 13.18066 4.38029 -0.00137 -0.000222 -0.000624 +In 4.39592 1.45967 13.17764 0.000529 0.001181 -0.001426 +In 1.45967 4.39592 13.17764 0.001181 0.000529 -0.001426 +In 16.15975 16.15975 10.2666 0.000442 0.000442 0.000532 +In 16.09685 10.25164 16.10246 -0.003664 -0.004312 -0.003203 +In 10.25164 16.09685 16.10246 -0.004312 -0.003664 -0.003203 +In 16.08836 7.31938 1.46714 -0.004463 0.003403 0.003191 +In 16.10346 1.46118 7.31136 -0.001569 0.001365 0.001803 +In 7.31938 16.08836 1.46714 0.003403 -0.004463 0.003191 +In 1.46118 16.10346 7.31136 0.001365 -0.001569 0.001803 +In 7.31799 1.46091 16.0869 0.001965 -0.001234 0.000308 +In 1.46091 7.31799 16.0869 -0.001234 0.001965 0.000308 +In 10.25262 1.42301 1.41684 -0.003229 0.000331 -0.000336 +In 1.42301 10.25262 1.41684 0.000331 -0.003229 -0.000336 +In 1.46489 1.46489 10.255 0.002431 0.002431 -0.000866 +In 16.1001 16.1001 4.38202 -0.000741 -0.000741 0.000891 +In 16.09758 4.39798 16.10024 0.000115 5.3e-5 -0.002429 +In 16.09898 13.17558 1.4616 -0.000713 -0.000536 -0.00071 +In 4.39798 16.09758 16.10024 5.3e-5 0.000115 -0.002429 +In 13.17558 16.09898 1.4616 -0.000536 -0.000713 -0.00071 +In 16.10597 1.48018 13.18233 0.000214 0.000462 -0.000172 +In 13.17865 1.48187 16.10707 -0.000758 0.000304 -0.000336 +In 1.48018 16.10597 13.18233 0.000462 0.000214 -0.000172 +In 1.48187 13.17865 16.10707 0.000304 -0.000758 -0.000336 +In 4.38887 1.45713 1.45647 -0.00017 0.000531 -0.001417 +In 1.45713 4.38887 1.45647 0.000531 -0.00017 -0.001417 +In 1.4605 1.4605 4.38374 -0.000209 -0.000209 0.00121 +In 16.10694 16.10694 16.10625 0.000676 0.000676 0.000451 +In 16.09842 1.46699 1.462 -0.000175 -0.000103 -0.000791 +In 1.46699 16.09842 1.462 -0.000103 -0.000175 -0.000791 +In 1.46546 1.46546 16.09917 0.000541 0.000541 -0.001213 +P 7.93463 7.93463 7.91474 0.047634 0.047634 -0.000593 +P 11.90702 11.90702 8.89033 0.055351 0.055351 -0.022789 +P 11.76658 8.78578 11.76846 -0.004272 0.019401 -0.013082 +P 8.78578 11.76658 11.76846 0.019401 -0.004272 -0.013082 +P 11.66775 8.80503 5.96429 -0.011012 -0.011618 -5.9e-5 +P 11.73287 5.81467 8.80543 0.010588 -0.016721 0.007788 +P 8.80503 11.66775 5.96429 -0.011618 -0.011012 -5.9e-5 +P 8.7939 5.87233 11.7097 -0.006636 -0.004838 -0.002252 +P 5.81467 11.73287 8.80543 -0.016721 0.010588 0.007788 +P 5.87233 8.7939 11.7097 -0.004838 -0.006636 -0.002252 +P 8.72418 5.65063 5.67686 -0.012479 -0.019852 -0.021955 +P 5.65063 8.72418 5.67686 -0.019852 -0.012479 -0.021955 +P 5.78471 5.78471 8.81476 -0.016 -0.016 -0.010968 +P 14.65726 8.79416 8.79078 0.000501 0.001383 0.000717 +P 8.79416 14.65726 8.79078 0.001383 0.000501 0.000717 +P 8.78683 8.78683 14.64586 -0.000336 -0.000336 0.004587 +P 8.77307 8.77307 2.93553 -0.002815 -0.002815 -0.001877 +P 8.76929 2.92806 8.77332 0.002611 0.000511 -0.000743 +P 2.92806 8.76929 8.77332 0.000511 0.002611 -0.000743 +P 14.67953 11.73666 11.73946 0.001686 0.003881 -0.002655 +P 11.73666 14.67953 11.73946 0.003881 0.001686 -0.002655 +P 11.71847 11.71847 14.64819 0.000642 0.000642 0.0049 +P 14.65423 11.72534 5.84941 -0.011293 -0.000642 0.011976 +P 11.72534 14.65423 5.84941 -0.000642 -0.011293 0.011976 +P 14.62737 5.85836 11.69786 0.003564 -0.005599 -0.002483 +P 11.71159 5.85824 14.63913 -0.002247 -0.003306 0.00254 +P 5.85836 14.62737 11.69786 -0.005599 0.003564 -0.002483 +P 5.85824 11.71159 14.63913 -0.003306 -0.002247 0.00254 +P 14.63755 5.85123 5.86341 0.001482 -0.001195 0.002946 +P 11.70359 11.70359 2.94691 0.005177 0.005177 -0.003391 +P 11.70716 2.92291 11.71594 -0.000243 -2.8e-5 -0.001809 +P 5.85123 14.63755 5.86341 -0.001195 0.001482 0.002946 +P 5.85677 5.85677 14.63653 0.000758 0.000758 -0.001591 +P 2.92291 11.70716 11.71594 -2.8e-5 -0.000243 -0.001809 +P 11.71324 5.8564 2.93626 -0.003478 -0.002992 -0.003297 +P 11.71625 2.91079 5.84331 -0.001399 -0.002849 0.000231 +P 5.8564 11.71324 2.93626 -0.002992 -0.003478 -0.003297 +P 2.91079 11.71625 5.84331 -0.002849 -0.001399 0.000231 +P 5.84898 2.92445 11.7152 0.001678 0.000359 -0.000195 +P 2.92445 5.84898 11.7152 0.000359 0.001678 -0.000195 +P 5.83523 5.83523 2.90006 -0.002133 -0.002133 -0.001779 +P 5.82972 2.90041 5.83719 0.001561 0.000533 0.000693 +P 2.90041 5.82972 5.83719 0.000533 0.001561 0.000693 +P 14.73695 14.73695 8.76515 -0.002643 -0.002643 0.000545 +P 14.65176 8.77918 14.6473 0.00363 0.001635 0.004956 +P 8.77918 14.65176 14.6473 0.001635 0.00363 0.004956 +P 14.62536 8.78288 2.93947 -0.001084 0.000486 0.002263 +P 14.6463 2.91369 8.7862 -0.002747 0.001145 -0.002405 +P 8.78288 14.62536 2.93947 0.000486 -0.001084 0.002263 +P 8.77763 2.93563 14.63097 -0.000218 -0.000857 0.000632 +P 2.91369 14.6463 8.7862 0.001145 -0.002747 -0.002405 +P 2.93563 8.77763 14.63097 -0.000857 -0.000218 0.000632 +P 8.75672 2.85031 2.84969 0.003021 -0.001036 -9.6e-5 +P 2.85031 8.75672 2.84969 -0.001036 0.003021 -9.6e-5 +P 2.89758 2.89758 8.76548 0.001269 0.001269 0.003233 +P 0.00957 11.71195 8.78162 -0.001061 -2.8e-5 -0.000371 +P 0.00718 8.78087 11.71376 0.000657 0.000978 -0.002043 +P 11.71195 0.00957 8.78162 -2.8e-5 -0.001061 -0.000371 +P 8.78087 0.00718 11.71376 0.000978 0.000657 -0.002043 +P 11.70596 8.7813 0.00844 -5.0e-6 0.000955 0.000948 +P 8.7813 11.70596 0.00844 0.000955 -5.0e-6 0.000948 +P 0.00023 8.78049 5.85195 0.000777 0.00128 0.00162 +P 0.00385 5.8525 8.78228 -0.000209 0.002324 0.000539 +P 8.78049 0.00023 5.85195 0.00128 0.000777 0.00162 +P 5.8525 0.00385 8.78228 0.002324 -0.000209 0.000539 +P 8.78098 5.85328 0.00256 -0.000232 0.001223 0.001252 +P 5.85328 8.78098 0.00256 0.001223 -0.000232 0.001252 +P 14.64449 14.64449 14.64812 0.000738 0.000738 0.001013 +P 14.63601 14.63601 2.92287 0.000359 0.000359 0.000435 +P 14.63505 2.94025 14.636 0.001507 -0.002029 0.000853 +P 2.94025 14.63505 14.636 -0.002029 0.001507 0.000853 +P 14.62893 2.92973 2.91829 0.000752 -0.000787 0.001333 +P 2.92973 14.62893 2.91829 -0.000787 0.000752 0.001333 +P 2.92304 2.92304 14.62795 0.001466 0.001466 0.001044 +P 2.9182 2.9182 2.91249 0.000191 0.000191 0.000403 +P 0.01712 14.64835 11.72142 0.000184 -0.000164 -0.000927 +P 0.01873 11.70988 14.65765 1.1e-5 0.001509 -0.002185 +P 14.64835 0.01712 11.72142 -0.000164 0.000184 -0.000927 +P 14.63275 11.70765 0.00914 -0.000959 0.000971 0.002188 +P 11.70988 0.01873 14.65765 0.001509 1.1e-5 -0.002185 +P 11.70765 14.63275 0.00914 0.000971 -0.000959 0.002188 +P 0.00469 14.64458 5.84266 -0.000951 -0.001809 -0.000467 +P 14.64458 0.00469 5.84266 -0.001809 -0.000951 -0.000467 +P 17.55414 5.85617 14.63182 0.001649 -0.001273 -0.000109 +P 14.63341 5.86007 17.55905 -0.000118 -0.00181 0.000419 +P 17.5596 11.71044 2.91894 -0.00318 0.000417 0.003739 +P 5.85617 17.55414 14.63182 -0.001273 0.001649 -0.000109 +P 5.86007 14.63341 17.55905 -0.00181 -0.000118 0.000419 +P 11.71044 17.5596 2.91894 0.000417 -0.00318 0.003739 +P 0.00287 2.93429 11.71045 0.000234 -0.000467 -9.7e-5 +P 11.70779 2.9364 0.00196 0.001433 -0.000117 0.000699 +P 17.54797 5.84704 2.91903 0.001106 -0.000221 0.001126 +P 2.93429 0.00287 11.71045 -0.000467 0.000234 -9.7e-5 +P 17.55157 2.92151 5.84093 2.5e-5 0.000424 0.000376 +P 2.9364 11.70779 0.00196 -0.000117 0.001433 0.000699 +P 5.84704 17.54797 2.91903 -0.000221 0.001106 0.001126 +P 2.92151 17.55157 5.84093 0.000424 2.5e-5 0.000376 +P 5.84442 2.91628 17.54355 -0.000153 0.00113 0.000938 +P 2.91628 5.84442 17.54355 0.00113 -0.000153 0.000938 +P 0.02701 0.02701 8.7713 -0.001367 -0.001367 0.001076 +P 17.54075 8.76988 17.54241 -0.001463 0.001739 0.00089 +P 8.76988 17.54075 17.54241 0.001739 -0.001463 0.00089 +P 0.00469 0.00469 14.63634 0.000248 0.000248 0.001425 +P 0.0056 14.63555 0.00119 -0.000225 0.00148 0.000511 +P 14.63555 0.0056 0.00119 0.00148 -0.000225 0.000511 +P -3.0e-5 -3.0e-5 2.91941 -0.000219 -0.000219 0.0002 +P 17.5574 2.92717 17.55611 0.000744 -0.000308 0.000726 +P 2.92717 17.5574 17.55611 -0.000308 0.000744 0.000726 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.041747 stress="-5.36792 1.14582 0.72118 1.14582 -5.36792 0.72118 0.72118 0.72118 -5.51904" pbc="T T T" +In 8.93825 8.93825 9.35446 -0.232872 -0.232872 -0.436224 +In 10.55548 10.55548 10.48267 0.429866 0.429866 0.328002 +In 10.3135 7.20875 7.13478 -0.011588 -0.043319 -0.003186 +In 7.20875 10.3135 7.13478 -0.043319 -0.011588 -0.003186 +In 7.15835 7.15835 10.35151 -0.226681 -0.226681 0.098723 +In 13.20281 10.25065 7.33036 -0.003049 0.002997 -0.003818 +In 13.17575 7.34319 10.25251 -0.004015 -0.00773 0.002657 +In 10.25065 13.20281 7.33036 0.002997 -0.003049 -0.003818 +In 10.23488 7.33344 13.17163 0.015011 -0.002173 -0.000988 +In 7.34319 13.17575 10.25251 -0.00773 -0.004015 0.002657 +In 7.33344 10.23488 13.17163 -0.002173 0.015011 -0.000988 +In 10.23879 10.23879 4.38377 0.010601 0.010601 -0.007388 +In 10.22709 4.37784 10.24885 0.01785 -0.001241 -0.007978 +In 4.37784 10.22709 10.24885 -0.001241 0.01785 -0.007978 +In 7.31112 7.31112 4.3894 -0.005028 -0.005028 0.009602 +In 7.32221 4.37164 7.2919 -0.004738 0.002498 0.004434 +In 4.37164 7.32221 7.2919 0.002498 -0.004738 0.004434 +In 13.26108 13.26108 10.27104 0.002942 0.002942 0.025772 +In 13.24728 10.26527 13.2541 0.004895 0.023102 0.004405 +In 10.26527 13.24728 13.2541 0.023102 0.004895 0.004405 +In 13.19018 7.31131 4.37509 -0.007175 -0.00895 0.0014 +In 13.16783 4.39513 7.3313 -0.00589 0.00455 -0.004924 +In 7.31131 13.19018 4.37509 -0.00895 -0.007175 0.0014 +In 4.39513 13.16783 7.3313 0.00455 -0.00589 -0.004924 +In 7.30984 4.34418 13.21653 -0.024302 -0.002639 0.004117 +In 4.34418 7.30984 13.21653 -0.002639 -0.024302 0.004117 +In 10.28112 4.26378 4.29267 0.025052 -0.008921 -0.019132 +In 4.26378 10.28112 4.29267 -0.008921 0.025052 -0.019132 +In 4.33927 4.33927 10.24445 -0.007852 -0.007852 0.021014 +In 16.10783 10.25496 10.26016 -0.00327 0.000509 -0.000972 +In 10.25496 16.10783 10.26016 0.000509 -0.00327 -0.000972 +In 10.24772 10.24772 16.10987 0.004253 0.004253 -0.002954 +In 16.10376 7.31523 7.31909 -0.002181 -7.7e-5 -0.000636 +In 13.17266 13.17266 4.39177 -0.000783 -0.000783 -4.2e-5 +In 13.16652 4.39563 13.17339 0.002301 -0.000429 -6.2e-5 +In 7.31523 16.10376 7.31909 -7.7e-5 -0.002181 -0.000636 +In 7.31045 7.31045 16.10452 0.000537 0.000537 -0.001378 +In 4.39563 13.16652 13.17339 -0.000429 0.002301 -6.2e-5 +In 10.24355 7.30753 1.4715 0.005771 -0.00066 -0.001705 +In 7.30753 10.24355 1.4715 -0.00066 0.005771 -0.001705 +In 10.24622 1.46012 7.3175 0.004263 -0.002301 -0.001847 +In 7.31125 1.46485 10.25171 -0.000407 -0.003175 0.000546 +In 1.46012 10.24622 7.3175 -0.002301 0.004263 -0.001847 +In 1.46485 7.31125 10.25171 -0.003175 -0.000407 0.000546 +In 4.38398 4.38398 4.38327 -0.001296 -0.001296 0.000839 +In 16.10765 13.17586 7.32061 -0.002839 -0.003714 -0.000988 +In 13.17586 16.10765 7.32061 -0.003714 -0.002839 -0.000988 +In 16.1009 7.31476 13.17397 -0.001716 -0.000276 -0.00189 +In 13.1667 7.31376 16.10572 0.000298 0.001128 -0.001708 +In 7.31476 16.1009 13.17397 -0.000276 -0.001716 -0.00189 +In 7.31376 13.1667 16.10572 0.001128 0.000298 -0.001708 +In 16.1028 10.24704 4.38769 0.000242 0.000204 -0.00014 +In 16.0962 4.39257 10.24911 0.000533 0.000216 0.000726 +In 10.24704 16.1028 4.38769 0.000204 0.000242 -0.00014 +In 10.24617 4.39118 16.10244 0.003306 0.002134 0.000411 +In 4.39257 16.0962 10.24911 0.000216 0.000533 0.000726 +In 4.39118 10.24617 16.10244 0.002134 0.003306 0.000411 +In 13.1711 10.2463 1.46514 0.00021 0.000848 -0.001959 +In 10.2463 13.1711 1.46514 0.000848 0.00021 -0.001959 +In 13.1742 1.46509 10.25272 0.000603 -0.00257 -0.003358 +In 10.24548 1.46443 13.17853 0.003142 -0.001967 -0.003418 +In 1.46509 13.1742 10.25272 -0.00257 0.000603 -0.003358 +In 1.46443 10.24548 13.17853 -0.001967 0.003142 -0.003418 +In 7.30646 4.38025 1.45436 0.004641 0.001528 -0.002036 +In 7.31016 1.44842 4.38373 0.002457 -0.000851 0.000301 +In 4.38025 7.30646 1.45436 0.001528 0.004641 -0.002036 +In 4.38313 1.45561 7.31484 0.000724 -0.003642 0.004573 +In 1.44842 7.31016 4.38373 -0.000851 0.002457 0.000301 +In 1.45561 4.38313 7.31484 -0.003642 0.000724 0.004573 +In 16.11603 13.18625 13.18749 -0.005611 -0.000552 -0.000867 +In 13.18625 16.11603 13.18749 -0.000552 -0.005611 -0.000867 +In 13.1829 13.1829 16.12072 0.000366 0.000366 -0.005878 +In 16.08951 4.38297 4.39482 -0.004167 0.003893 0.000259 +In 4.38297 16.08951 4.39482 0.003893 -0.004167 0.000259 +In 4.3795 4.3795 16.10507 0.001118 0.001118 -0.005834 +In 13.18311 4.38631 1.45501 -0.004381 -0.002751 0.005835 +In 13.18896 1.45063 4.3945 -0.006446 0.004145 -0.006173 +In 4.38631 13.18311 1.45501 -0.002751 -0.004381 0.005835 +In 1.45063 13.18896 4.3945 0.004145 -0.006446 -0.006173 +In 4.38549 1.45732 13.17737 -0.001868 0.001912 -0.000191 +In 1.45732 4.38549 13.17737 0.001912 -0.001868 -0.000191 +In 16.1274 16.1274 10.25696 -0.000381 -0.000381 0.011147 +In 16.11209 10.25466 16.11636 -0.000586 0.012953 -0.001742 +In 10.25466 16.11209 16.11636 0.012953 -0.000586 -0.001742 +In 16.09087 7.31141 1.4654 -0.001336 -0.005049 0.001661 +In 16.09664 1.46645 7.3225 -0.001832 -0.000452 0.000632 +In 7.31141 16.09087 1.4654 -0.005049 -0.001336 0.001661 +In 1.46645 16.09664 7.3225 -0.000452 -0.001832 0.000632 +In 7.31004 1.44379 16.11418 -0.007812 -0.000748 -0.000454 +In 1.44379 7.31004 16.11418 -0.000748 -0.007812 -0.000454 +In 10.25326 1.43196 1.43089 0.016764 0.001112 0.001864 +In 1.43196 10.25326 1.43089 0.001112 0.016764 0.001864 +In 1.45291 1.45291 10.25343 -0.000499 -0.000499 0.010489 +In 16.10031 16.10031 4.39376 3.6e-5 3.6e-5 -0.00478 +In 16.09849 4.38832 16.09747 0.001397 -0.001808 0.001565 +In 16.10049 13.17795 1.47198 0.00362 -0.000555 -0.002074 +In 4.38832 16.09849 16.09747 -0.001808 0.001397 0.001565 +In 13.17795 16.10049 1.47198 -0.000555 0.00362 -0.002074 +In 16.10082 1.47066 13.17892 0.002317 -0.003687 0.001167 +In 13.17853 1.46953 16.09996 -0.00048 -0.003125 0.003221 +In 1.47066 16.10082 13.17892 -0.003687 0.002317 0.001167 +In 1.46953 13.17853 16.09996 -0.003125 -0.00048 0.003221 +In 4.38332 1.45544 1.46973 0.000761 -0.002146 -0.002236 +In 1.45544 4.38332 1.46973 -0.002146 0.000761 -0.002236 +In 1.45901 1.45901 4.39498 -0.001428 -0.001428 -0.000643 +In 16.10309 16.10309 16.10543 2.1e-5 2.1e-5 5.2e-5 +In 16.09971 1.46284 1.46573 -0.001232 -0.00086 -0.000212 +In 1.46284 16.09971 1.46573 -0.00086 -0.001232 -0.000212 +In 1.46238 1.46238 16.1023 -0.000821 -0.000821 -0.000534 +P 7.84195 7.84195 7.47471 0.050879 0.050879 0.083798 +P 11.83516 11.83516 8.76664 -0.019293 -0.019293 0.005668 +P 11.80259 8.80671 11.80693 -0.013423 -0.00171 -0.010626 +P 8.80671 11.80259 11.80693 -0.00171 -0.013423 -0.010626 +P 11.74785 8.80562 5.83104 -0.004851 -0.002489 0.004369 +P 11.69314 5.86901 8.79612 -0.004993 0.004693 -0.013539 +P 8.80562 11.74785 5.83104 -0.002489 -0.004851 0.004369 +P 8.7764 5.79847 11.76055 0.002737 0.032636 -0.017348 +P 5.86901 11.69314 8.79612 0.004693 -0.004993 -0.013539 +P 5.79847 8.7764 11.76055 0.032636 0.002737 -0.017348 +P 8.80861 5.69937 5.7066 -0.024055 0.040986 0.030162 +P 5.69937 8.80861 5.7066 0.040986 -0.024055 0.030162 +P 5.77318 5.77318 8.75973 0.007104 0.007104 -0.003948 +P 14.65119 8.78577 8.79104 0.001558 0.000719 -0.000449 +P 8.78577 14.65119 8.79104 0.000719 0.001558 -0.000449 +P 8.78088 8.78088 14.64868 -0.001766 -0.001766 0.000715 +P 8.77669 8.77669 2.92979 -0.001515 -0.001515 0.001411 +P 8.77536 2.91959 8.77783 -0.002279 0.002681 -1.9e-5 +P 2.91959 8.77536 8.77783 0.002681 -0.002279 -1.9e-5 +P 14.65458 11.72432 11.72832 -0.001093 -0.000989 -1.3e-5 +P 11.72432 14.65458 11.72832 -0.000989 -0.001093 -1.3e-5 +P 11.72095 11.72095 14.66284 -0.00085 -0.00085 -0.001002 +P 14.64499 11.71516 5.85213 0.001236 0.002968 0.000444 +P 11.71516 14.64499 5.85213 0.002968 0.001236 0.000444 +P 14.62887 5.85872 11.70786 0.001396 0.001383 0.000816 +P 11.70149 5.8607 14.6322 -0.002144 -0.001262 0.000674 +P 5.85872 14.62887 11.70786 0.001383 0.001396 0.000816 +P 5.8607 11.70149 14.6322 -0.001262 -0.002144 0.000674 +P 14.63212 5.85319 5.86219 0.000996 -0.000404 -0.000754 +P 11.70886 11.70886 2.9295 -0.001832 -0.001832 0.001725 +P 11.70706 2.92817 11.70986 -0.005559 0.001772 0.003324 +P 5.85319 14.63212 5.86219 -0.000404 0.000996 -0.000754 +P 5.8444 5.8444 14.64626 0.002245 0.002245 -0.004447 +P 2.92817 11.70706 11.70986 0.001772 -0.005559 0.003324 +P 11.71999 5.83914 2.91907 -0.006096 0.001096 0.005413 +P 11.73058 2.90593 5.85879 -0.006959 0.006432 -0.000407 +P 5.83914 11.71999 2.91907 0.001096 -0.006096 0.005413 +P 2.90593 11.73058 5.85879 0.006432 -0.006959 -0.000407 +P 5.84218 2.9189 11.71666 0.004059 0.005995 -0.00321 +P 2.9189 5.84218 11.71666 0.005995 0.004059 -0.00321 +P 5.84432 5.84432 2.91524 -0.00232 -0.00232 0.000644 +P 5.84251 2.91015 5.84267 -0.001848 0.001651 -0.004524 +P 2.91015 5.84251 5.84267 0.001651 -0.001848 -0.004524 +P 14.68694 14.68694 8.77443 -0.004865 -0.004865 -0.008244 +P 14.67377 8.7684 14.67955 -0.002305 -0.007323 -0.001925 +P 8.7684 14.67377 14.67955 -0.007323 -0.002305 -0.001925 +P 14.64085 8.78472 2.92168 -0.001174 0.002624 0.002008 +P 14.63313 2.92845 8.78722 -0.000183 0.000484 -0.000164 +P 8.78472 14.64085 2.92168 0.002624 -0.001174 0.002008 +P 8.78481 2.89896 14.66906 0.004709 0.010164 -0.010249 +P 2.92845 14.63313 8.78722 0.000484 -0.000183 -0.000164 +P 2.89896 8.78481 14.66906 0.010164 0.004709 -0.010249 +P 8.76362 2.86163 2.86501 -0.008566 0.009078 0.009855 +P 2.86163 8.76362 2.86501 0.009078 -0.008566 0.009855 +P 2.89344 2.89344 8.77325 0.002431 0.002431 -0.008486 +P 0.00286 11.71153 8.78699 0.002536 -0.001064 -0.001455 +P 0.00377 8.78015 11.71447 0.002827 -0.001396 -0.00104 +P 11.71153 0.00286 8.78699 -0.001064 0.002536 -0.001455 +P 8.78015 0.00377 11.71447 -0.001396 0.002827 -0.00104 +P 11.70609 8.77745 0.00904 -0.002378 -0.001032 0.001272 +P 8.77745 11.70609 0.00904 -0.001032 -0.002378 0.001272 +P 17.5601 8.78164 5.85369 0.001852 -0.001709 0.000205 +P 0.00076 5.85143 8.78444 0.002194 -0.000648 -0.001805 +P 8.78164 17.5601 5.85369 -0.001709 0.001852 0.000205 +P 5.85143 0.00076 8.78444 -0.000648 0.002194 -0.001805 +P 8.77862 5.84974 0.00434 -0.002705 1.5e-5 0.000225 +P 5.84974 8.77862 0.00434 1.5e-5 -0.002705 0.000225 +P 14.64044 14.64044 14.64565 0.000139 0.000139 0.00037 +P 14.63741 14.63741 2.93373 -0.000613 -0.000613 0.001122 +P 14.63332 2.93264 14.63382 -0.001476 0.001176 -0.001017 +P 2.93264 14.63332 14.63382 0.001176 -0.001476 -0.001017 +P 14.63421 2.92232 2.92672 -0.000885 0.000389 0.000418 +P 2.92232 14.63421 2.92672 0.000389 -0.000885 0.000418 +P 2.92148 2.92148 14.63555 0.000682 0.000682 -0.001087 +P 2.91836 2.91836 2.92837 0.000627 0.000627 -0.000804 +P 0.0091 14.64333 11.71513 0.001249 0.000248 -0.002369 +P 0.00744 11.7129 14.64341 0.000628 -0.003374 0.002099 +P 14.64333 0.0091 11.71513 0.000248 0.001249 -0.002369 +P 14.64117 11.71225 0.01251 0.000885 -0.002287 0.000387 +P 11.7129 0.00744 14.64341 -0.003374 0.000628 0.002099 +P 11.71225 14.64117 0.01251 -0.002287 0.000885 0.000387 +P 17.55838 14.6448 5.85864 0.0011 0.0005 0.001352 +P 14.6448 17.55838 5.85864 0.0005 0.0011 0.001352 +P 17.55814 5.84881 14.6361 0.000803 0.00248 0.001345 +P 14.63718 5.84981 17.55688 -0.000262 0.002347 0.000577 +P 0.00216 11.71369 2.92823 0.001186 -0.001861 -0.000103 +P 5.84881 17.55814 14.6361 0.00248 0.000803 0.001345 +P 5.84981 14.63718 17.55688 0.002347 -0.000262 0.000577 +P 11.71369 0.00216 2.92823 -0.001861 0.001186 -0.000103 +P 17.5583 2.92735 11.71072 0.001177 0.000484 -0.003182 +P 11.71289 2.92651 17.55974 -0.003894 -0.001468 0.001112 +P 17.54637 5.84431 2.92808 0.00124 -0.00064 -0.002677 +P 2.92735 17.5583 11.71072 0.000484 0.001177 -0.003182 +P 17.55391 2.92262 5.85386 0.001962 -0.000811 -0.002075 +P 2.92651 11.71289 17.55974 -0.001468 -0.003894 0.001112 +P 5.84431 17.54637 2.92808 -0.00064 0.00124 -0.002677 +P 2.92262 17.55391 5.85386 -0.000811 0.001962 -0.002075 +P 5.84249 2.91366 0.00043 -0.000279 0.000221 -0.001299 +P 2.91366 5.84249 0.00043 0.000221 -0.000279 -0.001299 +P 0.00769 0.00769 8.77759 -0.001223 -0.001223 -0.0067 +P 17.54244 8.77326 0.00242 0.004437 -0.004076 -0.000298 +P 8.77326 17.54244 0.00242 -0.004076 0.004437 -0.000298 +P 0.00158 0.00158 14.63767 9.0e-5 9.0e-5 -0.001206 +P 0.0022 14.63587 0.00365 0.00049 -0.000699 0.000365 +P 14.63587 0.0022 0.00365 -0.000699 0.00049 0.000365 +P 17.56034 17.56034 2.92816 -0.000438 -0.000438 -0.000315 +P 17.55815 2.92446 0.00036 -6.4e-5 5.7e-5 -0.000554 +P 2.92446 17.55815 0.00036 5.7e-5 -6.4e-5 -0.000554 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402184 stress="-5.40823 1.02031 0.70765 1.02031 -5.40823 0.70765 0.70765 0.70765 -5.36912" pbc="T T T" +In 8.92702 8.92702 9.33341 0.20247 0.20247 0.036368 +In 10.57622 10.57622 10.49849 0.046124 0.046124 0.126344 +In 10.31295 7.20666 7.13463 0.019864 -0.037976 -0.021671 +In 7.20666 10.31295 7.13463 -0.037976 0.019864 -0.021671 +In 7.14742 7.14742 10.35627 -0.160583 -0.160583 0.112511 +In 13.20266 10.25079 7.33017 0.000489 -0.006841 -0.003825 +In 13.17556 7.34281 10.25263 -0.003249 -0.002105 -0.003288 +In 10.25079 13.20266 7.33017 -0.006841 0.000489 -0.003825 +In 10.2356 7.33334 13.17158 0.002584 0.006645 0.000823 +In 7.34281 13.17556 10.25263 -0.002105 -0.003249 -0.003288 +In 7.33334 10.2356 13.17158 0.006645 0.002584 0.000823 +In 10.2393 10.2393 4.38341 0.004151 0.004151 -0.004214 +In 10.22796 4.37778 10.24846 0.009126 0.000483 -0.00666 +In 4.37778 10.22796 10.24846 0.000483 0.009126 -0.00666 +In 7.31088 7.31088 4.38986 -0.003149 -0.003149 0.005493 +In 7.32199 4.37176 7.29211 -0.000945 -0.000661 0.000809 +In 4.37176 7.32199 7.29211 -0.000661 -0.000945 0.000809 +In 13.26122 13.26122 10.27228 0.008802 0.008802 0.007162 +In 13.24751 10.26639 13.25431 0.005862 -0.000202 0.006596 +In 10.26639 13.24751 13.25431 -0.000202 0.005862 0.006596 +In 13.18983 7.31087 4.37515 -0.004319 -0.00323 0.002067 +In 13.16755 4.39535 7.33106 -0.002727 0.001794 -0.003691 +In 7.31087 13.18983 4.37515 -0.00323 -0.004319 0.002067 +In 4.39535 13.16755 7.33106 0.001794 -0.002727 -0.003691 +In 7.30867 4.34405 13.21673 -0.006276 0.002618 -0.000611 +In 4.34405 7.30867 13.21673 0.002618 -0.006276 -0.000611 +In 10.28233 4.26335 4.29174 -7.3e-5 0.006897 0.001599 +In 4.26335 10.28233 4.29174 0.006897 -7.3e-5 0.001599 +In 4.33889 4.33889 10.24546 -0.0065 -0.0065 0.008279 +In 16.10767 10.25498 10.26011 -0.000101 -0.001738 -0.002133 +In 10.25498 16.10767 10.26011 -0.001738 -0.000101 -0.002133 +In 10.24792 10.24792 16.10973 -0.000107 -0.000107 -0.001085 +In 16.10365 7.31522 7.31906 -0.000849 0.000265 -0.000908 +In 13.17262 13.17262 4.39176 -0.000432 -0.000432 -0.001448 +In 13.16663 4.39561 13.17339 0.001565 -0.000711 -0.000162 +In 7.31522 16.10365 7.31906 0.000265 -0.000849 -0.000908 +In 7.31048 7.31048 16.10445 0.001475 0.001475 -0.000373 +In 4.39561 13.16663 13.17339 -0.000711 0.001565 -0.000162 +In 10.24383 7.3075 1.47142 0.000312 0.00112 -0.000679 +In 7.3075 10.24383 1.47142 0.00112 0.000312 -0.000679 +In 10.24642 1.46001 7.31741 0.000466 5.0e-5 -0.001576 +In 7.31123 1.4647 10.25173 0.001005 -0.001468 -0.001341 +In 1.46001 10.24642 7.31741 5.0e-5 0.000466 -0.001576 +In 1.4647 7.31123 10.25173 -0.001468 0.001005 -0.001341 +In 4.38392 4.38392 4.38331 -0.001213 -0.001213 -0.001431 +In 16.10751 13.17568 7.32056 -0.00011 -0.001347 -0.000719 +In 13.17568 16.10751 7.32056 -0.001347 -0.00011 -0.000719 +In 16.10081 7.31474 13.17388 -0.000377 0.001081 -0.000341 +In 13.16672 7.31382 16.10564 0.000284 0.001894 -0.00053 +In 7.31474 16.10081 13.17388 0.001081 -0.000377 -0.000341 +In 7.31382 13.16672 16.10564 0.001894 0.000284 -0.00053 +In 16.10281 10.24705 4.38768 0.000335 -0.002346 0.000123 +In 16.09622 4.39258 10.24915 9.7e-5 3.6e-5 -0.001086 +In 10.24705 16.10281 4.38768 -0.002346 0.000335 0.000123 +In 10.24633 4.39128 16.10246 -0.001241 0.001012 0.00069 +In 4.39258 16.09622 10.24915 3.6e-5 9.7e-5 -0.001086 +In 4.39128 10.24633 16.10246 0.001012 -0.001241 0.00069 +In 13.17111 10.24634 1.46505 -2.3e-5 -0.000576 -0.00091 +In 10.24634 13.17111 1.46505 -0.000576 -2.3e-5 -0.00091 +In 13.17422 1.46497 10.25255 -0.000273 0.000413 -0.002046 +In 10.24563 1.46434 13.17837 -7.2e-5 -0.000664 -0.001486 +In 1.46497 13.17422 10.25255 0.000413 -0.000273 -0.002046 +In 1.46434 10.24563 13.17837 -0.000664 -7.2e-5 -0.001486 +In 7.30668 4.38032 1.45427 0.001144 0.00148 -0.001052 +In 7.31028 1.44837 4.38375 0.000853 -0.000314 0.000293 +In 4.38032 7.30668 1.45427 0.00148 0.001144 -0.001052 +In 4.38317 1.45544 7.31506 0.000452 -0.001554 0.000149 +In 1.44837 7.31028 4.38375 -0.000314 0.000853 0.000293 +In 1.45544 4.38317 7.31506 -0.001554 0.000452 0.000149 +In 16.11576 13.18622 13.18745 -0.001095 0.000822 0.000859 +In 13.18622 16.11576 13.18745 0.000822 -0.001095 0.000859 +In 13.18291 13.18291 16.12043 0.000922 0.000922 -0.001607 +In 16.08931 4.38316 4.39483 -0.001063 0.001967 3.5e-5 +In 4.38316 16.08931 4.39483 0.001967 -0.001063 3.5e-5 +In 4.37955 4.37955 16.10479 0.000884 0.000884 -0.002743 +In 13.1829 4.38618 1.45529 -0.002729 -0.000688 0.003283 +In 13.18865 1.45083 4.3942 -0.003958 0.00312 -0.001241 +In 4.38618 13.1829 1.45529 -0.000688 -0.002729 0.003283 +In 1.45083 13.18865 4.3942 0.00312 -0.003958 -0.001241 +In 4.3854 1.45742 13.17736 -0.000263 0.001135 -7.5e-5 +In 1.45742 4.3854 13.17736 0.001135 -0.000263 -7.5e-5 +In 16.12738 16.12738 10.2575 -0.001133 -0.001133 0.002449 +In 16.11206 10.25528 16.11627 -0.000466 0.001605 -0.000618 +In 10.25528 16.11206 16.11627 0.001605 -0.000466 -0.000618 +In 16.0908 7.31117 1.46548 -0.00025 -0.000848 0.000913 +In 16.09655 1.46643 7.32253 -0.00091 0.000583 -0.000646 +In 7.31117 16.0908 1.46548 -0.000848 -0.00025 0.000913 +In 1.46643 16.09655 7.32253 0.000583 -0.00091 -0.000646 +In 7.30967 1.44375 16.11415 -0.000965 0.003041 -0.002079 +In 1.44375 7.30967 16.11415 0.003041 -0.000965 -0.002079 +In 10.25407 1.43201 1.43098 0.003256 0.002389 0.002984 +In 1.43201 10.25407 1.43098 0.002389 0.003256 0.002984 +In 1.45289 1.45289 10.25393 -9.1e-5 -9.1e-5 0.001985 +In 16.10032 16.10032 4.39352 2.0e-5 2.0e-5 -0.001657 +In 16.09856 4.38823 16.09754 0.00051 -0.000624 0.001156 +In 16.10066 13.17792 1.47188 0.001594 -0.000209 -0.000912 +In 4.38823 16.09856 16.09754 -0.000624 0.00051 0.001156 +In 13.17792 16.10066 1.47188 -0.000209 0.001594 -0.000912 +In 16.10093 1.47048 13.17897 0.001085 -0.001192 0.000552 +In 13.17851 1.46937 16.10011 -0.000187 -0.001167 0.001805 +In 1.47048 16.10093 13.17897 -0.001192 0.001085 0.000552 +In 1.46937 13.17851 16.10011 -0.001167 -0.000187 0.001805 +In 4.38336 1.45534 1.46962 -1.0e-5 -4.0e-6 -0.001653 +In 1.45534 4.38336 1.46962 -4.0e-6 -1.0e-5 -0.001653 +In 1.45894 1.45894 4.39495 -9.8e-5 -9.8e-5 -0.00136 +In 16.10309 16.10309 16.10543 0.000408 0.000408 0.000649 +In 16.09965 1.4628 1.46572 -0.00039 -6.5e-5 0.000142 +In 1.4628 16.09965 1.46572 -6.5e-5 -0.00039 0.000142 +In 1.46234 1.46234 16.10227 -0.000163 -0.000163 7.2e-5 +P 7.8444 7.8444 7.47875 -0.09566 -0.09566 -0.134996 +P 11.83422 11.83422 8.76691 0.027492 0.027492 -0.033804 +P 11.80194 8.80663 11.80641 0.01218 0.000551 0.008508 +P 8.80663 11.80194 11.80641 0.000551 0.01218 0.008508 +P 11.74762 8.8055 5.83125 -0.009407 -0.005962 0.007721 +P 11.6929 5.86924 8.79547 0.00035 0.001574 -0.006555 +P 8.8055 11.74762 5.83125 -0.005962 -0.009407 0.007721 +P 8.77653 5.80004 11.75972 0.002157 0.012455 -0.007646 +P 5.86924 11.6929 8.79547 0.001574 0.00035 -0.006555 +P 5.80004 8.77653 11.75972 0.012455 0.002157 -0.007646 +P 8.80745 5.70135 5.70806 -0.009836 0.010799 0.005927 +P 5.70135 8.80745 5.70806 0.010799 -0.009836 0.005927 +P 5.77352 5.77352 8.75954 -0.033088 -0.033088 -0.029569 +P 14.65126 8.78581 8.79102 -0.002149 0.000641 0.000647 +P 8.78581 14.65126 8.79102 0.000641 -0.002149 0.000647 +P 8.78079 8.78079 14.64871 0.000467 0.000467 -0.001781 +P 8.77661 8.77661 2.92986 -0.001071 -0.001071 0.001294 +P 8.77525 2.91972 8.77783 -0.000768 0.001572 0.000535 +P 2.91972 8.77525 8.77783 0.001572 -0.000768 0.000535 +P 14.65452 11.72427 11.72832 0.000545 -0.001014 -0.000388 +P 11.72427 14.65452 11.72832 -0.001014 0.000545 -0.000388 +P 11.72091 11.72091 14.66279 0.000772 0.000772 9.3e-5 +P 14.64505 11.71531 5.85216 -0.001875 0.002564 0.001228 +P 11.71531 14.64505 5.85216 0.002564 -0.001875 0.001228 +P 14.62894 5.85879 11.7079 -0.000258 0.000318 0.000674 +P 11.70139 5.86064 14.63224 0.001605 -0.000911 -0.001484 +P 5.85879 14.62894 11.7079 0.000318 -0.000258 0.000674 +P 5.86064 11.70139 14.63224 -0.000911 0.001605 -0.001484 +P 14.63217 5.85318 5.86215 -9.2e-5 0.000118 -4.2e-5 +P 11.70877 11.70877 2.92958 0.001931 0.001931 -0.001836 +P 11.70679 2.92826 11.71002 -0.000498 0.000636 0.001582 +P 5.85318 14.63217 5.86215 0.000118 -9.2e-5 -4.2e-5 +P 5.84451 5.84451 14.64605 0.001358 0.001358 -0.000159 +P 2.92826 11.70679 11.71002 0.000636 -0.000498 0.001582 +P 11.71969 5.83919 2.91933 -0.001682 0.001981 5.9e-5 +P 11.73025 2.90624 5.85877 -0.002408 0.002423 -0.000344 +P 5.83919 11.71969 2.91933 0.001981 -0.001682 5.9e-5 +P 2.90624 11.73025 5.85877 0.002423 -0.002408 -0.000344 +P 5.84238 2.91919 11.71651 0.001645 0.000485 -0.00245 +P 2.91919 5.84238 11.71651 0.000485 0.001645 -0.00245 +P 5.84421 5.84421 2.91527 -0.001669 -0.001669 -0.001439 +P 5.84242 2.91023 5.84245 -0.001486 0.000784 -0.000262 +P 2.91023 5.84242 5.84245 0.000784 -0.001486 -0.000262 +P 14.6867 14.6867 8.77403 -0.003152 -0.003152 -8.8e-5 +P 14.67366 8.76805 14.67946 0.001236 0.000902 0.000355 +P 8.76805 14.67366 14.67946 0.000902 0.001236 0.000355 +P 14.64079 8.78485 2.92178 -0.002749 -0.000319 0.002597 +P 14.63312 2.92847 8.78721 -0.001904 0.002484 -0.001236 +P 8.78485 14.64079 2.92178 -0.000319 -0.002749 0.002597 +P 8.78503 2.89945 14.66856 0.000536 0.005395 -0.006356 +P 2.92847 14.63312 8.78721 0.002484 -0.001904 -0.001236 +P 2.89945 8.78503 14.66856 0.005395 0.000536 -0.006356 +P 8.7632 2.86206 2.86549 -0.001474 0.00378 0.003826 +P 2.86206 8.7632 2.86549 0.00378 -0.001474 0.003826 +P 2.89355 2.89355 8.77284 0.001139 0.001139 -0.001626 +P 0.00299 11.71148 8.78692 -1.3e-5 -0.000646 -0.000462 +P 0.00391 8.78008 11.71442 0.00014 -0.000106 -0.000777 +P 11.71148 0.00299 8.78692 -0.000646 -1.3e-5 -0.000462 +P 8.78008 0.00391 11.71442 -0.000106 0.00014 -0.000777 +P 11.70597 8.7774 0.0091 -8.4e-5 0.000244 -0.000596 +P 8.7774 11.70597 0.0091 0.000244 -8.4e-5 -0.000596 +P 17.56019 8.78155 5.8537 0.00025 -0.000308 0.000574 +P 0.00086 5.8514 8.78436 -0.000158 0.000339 -0.000105 +P 8.78155 17.56019 5.8537 -0.000308 0.00025 0.000574 +P 5.8514 0.00086 8.78436 0.000339 -0.000158 -0.000105 +P 8.77849 5.84974 0.00435 1.0e-5 0.000564 -0.000815 +P 5.84974 8.77849 0.00435 0.000564 1.0e-5 -0.000815 +P 14.64045 14.64045 14.64566 1.6e-5 1.6e-5 -0.00042 +P 14.63738 14.63738 2.93378 -0.000979 -0.000979 -0.000901 +P 14.63325 2.9327 14.63377 -0.000754 -0.000663 -4.2e-5 +P 2.9327 14.63325 14.63377 -0.000663 -0.000754 -4.2e-5 +P 14.63417 2.92234 2.92674 -0.000554 0.00033 4.0e-5 +P 2.92234 14.63417 2.92674 0.00033 -0.000554 4.0e-5 +P 2.92151 2.92151 14.6355 0.000106 0.000106 -0.001084 +P 2.91839 2.91839 2.92833 -0.000553 -0.000553 -0.001537 +P 0.00916 14.64334 11.71502 0.000396 -0.001798 0.00019 +P 0.00747 11.71274 14.64351 9.0e-5 0.000364 -0.001359 +P 14.64334 0.00916 11.71502 -0.001798 0.000396 0.00019 +P 14.64121 11.71214 0.01253 -0.000951 0.001063 -6.8e-5 +P 11.71274 0.00747 14.64351 0.000364 9.0e-5 -0.001359 +P 11.71214 14.64121 0.01253 0.001063 -0.000951 -6.8e-5 +P 17.55843 14.64483 5.85871 0.000888 -0.00217 -0.001191 +P 14.64483 17.55843 5.85871 -0.00217 0.000888 -0.001191 +P 17.55818 5.84893 14.63617 -0.000229 -0.000223 -0.001576 +P 14.63717 5.84992 17.55691 -0.002566 -0.000756 0.000716 +P 0.00222 11.7136 2.92823 -0.001283 0.000139 0.001189 +P 5.84893 17.55818 14.63617 -0.000223 -0.000229 -0.001576 +P 5.84992 14.63717 17.55691 -0.000756 -0.002566 0.000716 +P 11.7136 0.00222 2.92823 0.000139 -0.001283 0.001189 +P 17.55836 2.92738 11.71057 -0.00022 0.001046 -0.000256 +P 11.71271 2.92644 17.55979 -0.000105 0.000887 -0.00042 +P 17.54643 5.84428 2.92795 0.000771 -0.000674 -0.000559 +P 2.92738 17.55836 11.71057 0.001046 -0.00022 -0.000256 +P 17.554 2.92258 5.85376 -0.000359 0.000205 -0.001231 +P 2.92644 11.71271 17.55979 0.000887 -0.000105 -0.00042 +P 5.84428 17.54643 2.92795 -0.000674 0.000771 -0.000559 +P 2.92258 17.554 5.85376 0.000205 -0.000359 -0.001231 +P 5.84248 2.91367 0.00037 -0.000656 0.00154 -0.001234 +P 2.91367 5.84248 0.00037 0.00154 -0.000656 -0.001234 +P 0.00763 0.00763 8.77726 -0.000696 -0.000696 -0.000751 +P 17.54265 8.77307 0.0024 0.002914 0.000486 0.001038 +P 8.77307 17.54265 0.0024 0.000486 0.002914 0.001038 +P 0.00158 0.00158 14.63761 -0.000331 -0.000331 0.000116 +P 0.00223 14.63583 0.00367 -0.00014 7.9e-5 -0.000142 +P 14.63583 0.00223 0.00367 7.9e-5 -0.00014 -0.000142 +P 17.56032 17.56032 2.92815 -0.000451 -0.000451 -0.001417 +P 17.55814 2.92446 0.00033 -0.000417 -0.001139 -0.000489 +P 2.92446 17.55814 0.00033 -0.001139 -0.000417 -0.000489 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402249 stress="-5.40929 1.01514 0.70738 1.01514 -5.40929 0.70738 0.70738 0.70738 -5.36134" pbc="T T T" +In 8.92647 8.92647 9.33238 0.22284 0.22284 0.05946 +In 10.57723 10.57723 10.49927 0.028716 0.028716 0.117301 +In 10.31292 7.20656 7.13462 0.021471 -0.037867 -0.02259 +In 7.20656 10.31292 7.13462 -0.037867 0.021471 -0.02259 +In 7.14688 7.14688 10.35651 -0.157299 -0.157299 0.113094 +In 13.20265 10.2508 7.33016 0.000658 -0.007287 -0.003811 +In 13.17555 7.3428 10.25264 -0.003278 -0.001895 -0.003565 +In 10.2508 13.20265 7.33016 -0.007287 0.000658 -0.003811 +In 10.23564 7.33333 13.17158 0.002064 0.007066 0.000842 +In 7.3428 13.17555 10.25264 -0.001895 -0.003278 -0.003565 +In 7.33333 10.23564 13.17158 0.007066 0.002064 0.000842 +In 10.23932 10.23932 4.3834 0.003826 0.003826 -0.004067 +In 10.228 4.37778 10.24845 0.008655 0.000552 -0.006593 +In 4.37778 10.228 10.24845 0.000552 0.008655 -0.006593 +In 7.31086 7.31086 4.38988 -0.003072 -0.003072 0.005213 +In 7.32197 4.37177 7.29212 -0.000664 -0.000887 0.00054 +In 4.37177 7.32197 7.29212 -0.000887 -0.000664 0.00054 +In 13.26123 13.26123 10.27234 0.009087 0.009087 0.006248 +In 13.24752 10.26644 13.25432 0.005934 -0.001282 0.006733 +In 10.26644 13.24752 13.25432 -0.001282 0.005934 0.006733 +In 13.18982 7.31085 4.37516 -0.004152 -0.002934 0.002093 +In 13.16754 4.39536 7.33105 -0.002643 0.001736 -0.003666 +In 7.31085 13.18982 4.37516 -0.002934 -0.004152 0.002093 +In 4.39536 13.16754 7.33105 0.001736 -0.002643 -0.003666 +In 7.30861 4.34404 13.21674 -0.005438 0.002855 -0.00081 +In 4.34404 7.30861 13.21674 0.002855 -0.005438 -0.00081 +In 10.28239 4.26333 4.2917 -0.001309 0.007664 0.002609 +In 4.26333 10.28239 4.2917 0.007664 -0.001309 0.002609 +In 4.33888 4.33888 10.24551 -0.00643 -0.00643 0.007635 +In 16.10766 10.25498 10.26011 6.5e-5 -0.001848 -0.002188 +In 10.25498 16.10766 10.26011 -0.001848 6.5e-5 -0.002188 +In 10.24793 10.24793 16.10972 -0.000309 -0.000309 -0.00099 +In 16.10365 7.31522 7.31906 -0.000771 0.000276 -0.000927 +In 13.17262 13.17262 4.39176 -0.000427 -0.000427 -0.001518 +In 13.16663 4.39561 13.17339 0.001563 -0.000737 -0.000166 +In 7.31522 16.10365 7.31906 0.000276 -0.000771 -0.000927 +In 7.31048 7.31048 16.10445 0.00152 0.00152 -0.000327 +In 4.39561 13.16663 13.17339 -0.000737 0.001563 -0.000166 +In 10.24384 7.3075 1.47141 -3.0e-6 0.001221 -0.000615 +In 7.3075 10.24384 1.47141 0.001221 -3.0e-6 -0.000615 +In 10.24643 1.46001 7.3174 0.000305 0.000146 -0.001564 +In 7.31123 1.46469 10.25173 0.001069 -0.001398 -0.001427 +In 1.46001 10.24643 7.3174 0.000146 0.000305 -0.001564 +In 1.46469 7.31123 10.25173 -0.001398 0.001069 -0.001427 +In 4.38391 4.38391 4.38332 -0.001316 -0.001316 -0.001483 +In 16.1075 13.17567 7.32056 3.7e-5 -0.001207 -0.000702 +In 13.17567 16.1075 7.32056 -0.001207 3.7e-5 -0.000702 +In 16.10081 7.31474 13.17387 -0.000301 0.00116 -0.000214 +In 13.16672 7.31382 16.10563 0.000287 0.001937 -0.000478 +In 7.31474 16.10081 13.17387 0.00116 -0.000301 -0.000214 +In 7.31382 13.16672 16.10563 0.001937 0.000287 -0.000478 +In 16.10281 10.24705 4.38768 0.000353 -0.002416 0.00013 +In 16.09622 4.39258 10.24915 8.0e-5 2.8e-5 -0.001134 +In 10.24705 16.10281 4.38768 -0.002416 0.000353 0.00013 +In 10.24634 4.39128 16.10246 -0.001473 0.000947 0.000701 +In 4.39258 16.09622 10.24915 2.8e-5 8.0e-5 -0.001134 +In 4.39128 10.24634 16.10246 0.000947 -0.001473 0.000701 +In 13.17111 10.24634 1.46505 -3.0e-5 -0.000636 -0.000864 +In 10.24634 13.17111 1.46505 -0.000636 -3.0e-5 -0.000864 +In 13.17423 1.46496 10.25255 -0.000298 0.000544 -0.001994 +In 10.24564 1.46433 13.17836 -0.000213 -0.000594 -0.001394 +In 1.46496 13.17423 10.25255 0.000544 -0.000298 -0.001994 +In 1.46433 10.24564 13.17836 -0.000594 -0.000213 -0.001394 +In 7.30669 4.38032 1.45426 0.000903 0.001457 -0.00097 +In 7.31029 1.44837 4.38375 0.000776 -0.000281 0.000285 +In 4.38032 7.30669 1.45426 0.001457 0.000903 -0.00097 +In 4.38317 1.45543 7.31507 0.000437 -0.00148 -1.4e-5 +In 1.44837 7.31029 4.38375 -0.000281 0.000776 0.000285 +In 1.45543 4.38317 7.31507 -0.00148 0.000437 -1.4e-5 +In 16.11574 13.18622 13.18745 -0.000737 0.000919 0.000973 +In 13.18622 16.11574 13.18745 0.000919 -0.000737 0.000973 +In 13.18291 13.18291 16.12042 0.000945 0.000945 -0.001312 +In 16.0893 4.38317 4.39483 -0.000908 0.001876 2.6e-5 +In 4.38317 16.0893 4.39483 0.001876 -0.000908 2.6e-5 +In 4.37956 4.37956 16.10477 0.000872 0.000872 -0.002598 +In 13.18289 4.38617 1.4553 -0.002653 -0.000588 0.003161 +In 13.18864 1.45084 4.39419 -0.003832 0.003065 -0.000998 +In 4.38617 13.18289 1.4553 -0.000588 -0.002653 0.003161 +In 1.45084 13.18864 4.39419 0.003065 -0.003832 -0.000998 +In 4.3854 1.45742 13.17736 -0.000203 0.001057 -4.4e-5 +In 1.45742 4.3854 13.17736 0.001057 -0.000203 -4.4e-5 +In 16.12738 16.12738 10.25752 -0.001163 -0.001163 0.002007 +In 16.11206 10.25531 16.11627 -0.00046 0.00104 -0.000564 +In 10.25531 16.11206 16.11627 0.00104 -0.00046 -0.000564 +In 16.0908 7.31115 1.46549 -0.0002 -0.000651 0.00088 +In 16.09654 1.46642 7.32254 -0.0009 0.000619 -0.000696 +In 7.31115 16.0908 1.46549 -0.000651 -0.0002 0.00088 +In 1.46642 16.09654 7.32254 0.000619 -0.0009 -0.000696 +In 7.30965 1.44375 16.11415 -0.00065 0.003215 -0.00216 +In 1.44375 7.30965 16.11415 0.003215 -0.00065 -0.00216 +In 10.25411 1.43202 1.43099 0.00264 0.002441 0.003023 +In 1.43202 10.25411 1.43099 0.002441 0.00264 0.003023 +In 1.45289 1.45289 10.25396 -7.5e-5 -7.5e-5 0.001598 +In 16.10032 16.10032 4.39351 1.6e-5 1.6e-5 -0.001503 +In 16.09856 4.38822 16.09755 0.000474 -0.00057 0.001134 +In 16.10067 13.17792 1.47188 0.001467 -0.000192 -0.00085 +In 4.38822 16.09856 16.09755 -0.00057 0.000474 0.001134 +In 13.17792 16.10067 1.47188 -0.000192 0.001467 -0.00085 +In 16.10094 1.47047 13.17898 0.001008 -0.001049 0.000508 +In 13.17851 1.46937 16.10012 -0.000175 -0.001078 0.001732 +In 1.47047 16.10094 13.17898 -0.001049 0.001008 0.000508 +In 1.46937 13.17851 16.10012 -0.001078 -0.000175 0.001732 +In 4.38336 1.45534 1.46961 -4.4e-5 9.5e-5 -0.00162 +In 1.45534 4.38336 1.46961 9.5e-5 -4.4e-5 -0.00162 +In 1.45893 1.45893 4.39495 -3.1e-5 -3.1e-5 -0.00139 +In 16.10309 16.10309 16.10543 0.000421 0.000421 0.000677 +In 16.09964 1.4628 1.46572 -0.000347 -1.0e-5 0.000158 +In 1.4628 16.09964 1.46572 -1.0e-5 -0.000347 0.000158 +In 1.46234 1.46234 16.10227 -0.000127 -0.000127 9.3e-5 +P 7.84452 7.84452 7.47895 -0.103267 -0.103267 -0.14615 +P 11.83418 11.83418 8.76692 0.029735 0.029735 -0.03577 +P 11.80191 8.80663 11.80639 0.013367 0.000688 0.009381 +P 8.80663 11.80191 11.80639 0.000688 0.013367 0.009381 +P 11.7476 8.80549 5.83126 -0.009627 -0.006124 0.007877 +P 11.69288 5.86925 8.79544 0.000606 0.001423 -0.006218 +P 8.80549 11.7476 5.83126 -0.006124 -0.009627 0.007877 +P 8.77654 5.80012 11.75968 0.002131 0.011529 -0.007211 +P 5.86925 11.69288 8.79544 0.001423 0.000606 -0.006218 +P 5.80012 8.77654 11.75968 0.011529 0.002131 -0.007211 +P 8.80739 5.70145 5.70813 -0.009167 0.009371 0.004767 +P 5.70145 8.80739 5.70813 0.009371 -0.009167 0.004767 +P 5.77354 5.77354 8.75953 -0.035073 -0.035073 -0.030855 +P 14.65127 8.78581 8.79102 -0.002326 0.000637 0.000698 +P 8.78581 14.65127 8.79102 0.000637 -0.002326 0.000698 +P 8.78079 8.78079 14.64871 0.000576 0.000576 -0.001901 +P 8.77661 8.77661 2.92986 -0.00105 -0.00105 0.00129 +P 8.77525 2.91973 8.77783 -0.000694 0.001521 0.000559 +P 2.91973 8.77525 8.77783 0.001521 -0.000694 0.000559 +P 14.65452 11.72427 11.72832 0.000616 -0.001016 -0.000407 +P 11.72427 14.65452 11.72832 -0.001016 0.000616 -0.000407 +P 11.7209 11.7209 14.66279 0.000854 0.000854 0.000138 +P 14.64506 11.71531 5.85216 -0.002027 0.002546 0.001268 +P 11.71531 14.64506 5.85216 0.002546 -0.002027 0.001268 +P 14.62894 5.85879 11.7079 -0.000343 0.000273 0.000667 +P 11.70138 5.86064 14.63224 0.00178 -0.000886 -0.001599 +P 5.85879 14.62894 11.7079 0.000273 -0.000343 0.000667 +P 5.86064 11.70138 14.63224 -0.000886 0.00178 -0.001599 +P 14.63217 5.85317 5.86215 -0.000146 0.000145 -1.1e-5 +P 11.70877 11.70877 2.92959 0.002112 0.002112 -0.002007 +P 11.70678 2.92826 11.71003 -0.000259 0.000586 0.001498 +P 5.85317 14.63217 5.86215 0.000145 -0.000146 -1.1e-5 +P 5.84451 5.84451 14.64604 0.001316 0.001316 4.6e-5 +P 2.92826 11.70678 11.71003 0.000586 -0.000259 0.001498 +P 11.71968 5.8392 2.91934 -0.001463 0.002023 -0.000205 +P 11.73023 2.90625 5.85877 -0.00219 0.002232 -0.000346 +P 5.8392 11.71968 2.91934 0.002023 -0.001463 -0.000205 +P 2.90625 11.73023 5.85877 0.002232 -0.00219 -0.000346 +P 5.84239 2.91921 11.7165 0.001537 0.000226 -0.002413 +P 2.91921 5.84239 11.7165 0.000226 0.001537 -0.002413 +P 5.8442 5.8442 2.91527 -0.001629 -0.001629 -0.001532 +P 5.84241 2.91023 5.84244 -0.001465 0.000748 -6.0e-5 +P 2.91023 5.84241 5.84244 0.000748 -0.001465 -6.0e-5 +P 14.68669 14.68669 8.77401 -0.003074 -0.003074 0.000301 +P 14.67365 8.76803 14.67945 0.001406 0.001298 0.000461 +P 8.76803 14.67365 14.67945 0.001298 0.001406 0.000461 +P 14.64079 8.78485 2.92178 -0.002824 -0.000461 0.002624 +P 14.63312 2.92848 8.78721 -0.001986 0.002582 -0.001288 +P 8.78485 14.64079 2.92178 -0.000461 -0.002824 0.002624 +P 8.78504 2.89947 14.66854 0.00034 0.005177 -0.006178 +P 2.92848 14.63312 8.78721 0.002582 -0.001986 -0.001288 +P 2.89947 8.78504 14.66854 0.005177 0.00034 -0.006178 +P 8.76318 2.86209 2.86551 -0.001128 0.00353 0.003536 +P 2.86209 8.76318 2.86551 0.00353 -0.001128 0.003536 +P 2.89356 2.89356 8.77282 0.001081 0.001081 -0.001296 +P 0.00299 11.71147 8.78691 -0.000136 -0.000628 -0.000418 +P 0.00392 8.78008 11.71441 1.2e-5 -4.5e-5 -0.000769 +P 11.71147 0.00299 8.78691 -0.000628 -0.000136 -0.000418 +P 8.78008 0.00392 11.71441 -4.5e-5 1.2e-5 -0.000769 +P 11.70597 8.77739 0.00911 2.4e-5 0.000302 -0.000688 +P 8.77739 11.70597 0.00911 0.000302 2.4e-5 -0.000688 +P 17.5602 8.78155 5.8537 0.000174 -0.000239 0.000592 +P 0.00087 5.8514 8.78435 -0.000272 0.000389 -2.5e-5 +P 8.78155 17.5602 5.8537 -0.000239 0.000174 0.000592 +P 5.8514 0.00087 8.78435 0.000389 -0.000272 -2.5e-5 +P 8.77848 5.84974 0.00435 0.000145 0.000594 -0.000868 +P 5.84974 8.77848 0.00435 0.000594 0.000145 -0.000868 +P 14.64045 14.64045 14.64567 1.2e-5 1.2e-5 -0.000454 +P 14.63738 14.63738 2.93378 -0.000994 -0.000994 -0.000997 +P 14.63325 2.9327 14.63377 -0.000721 -0.000748 5.0e-6 +P 2.9327 14.63325 14.63377 -0.000748 -0.000721 5.0e-6 +P 14.63417 2.92234 2.92674 -0.000543 0.00033 1.9e-5 +P 2.92234 14.63417 2.92674 0.00033 -0.000543 1.9e-5 +P 2.92151 2.92151 14.6355 8.0e-5 8.0e-5 -0.001087 +P 2.91839 2.91839 2.92833 -0.000614 -0.000614 -0.001575 +P 0.00916 14.64334 11.71501 0.000353 -0.001896 0.00031 +P 0.00748 11.71273 14.64352 6.4e-5 0.000545 -0.001526 +P 14.64334 0.00916 11.71501 -0.001896 0.000353 0.00031 +P 14.64121 11.71213 0.01253 -0.001036 0.001225 -9.3e-5 +P 11.71273 0.00748 14.64352 0.000545 6.4e-5 -0.001526 +P 11.71213 14.64121 0.01253 0.001225 -0.001036 -9.3e-5 +P 17.55843 14.64483 5.85871 0.00088 -0.002298 -0.001317 +P 14.64483 17.55843 5.85871 -0.002298 0.00088 -0.001317 +P 17.55818 5.84894 14.63617 -0.000278 -0.000354 -0.001718 +P 14.63716 5.84992 17.55691 -0.002677 -0.000906 0.000723 +P 0.00222 11.7136 2.92823 -0.001398 0.000239 0.001249 +P 5.84894 17.55818 14.63617 -0.000354 -0.000278 -0.001718 +P 5.84992 14.63716 17.55691 -0.000906 -0.002677 0.000723 +P 11.7136 0.00222 2.92823 0.000239 -0.001398 0.001249 +P 17.55836 2.92738 11.71056 -0.000283 0.001074 -0.000113 +P 11.7127 2.92644 17.55979 8.2e-5 0.001003 -0.000493 +P 17.54643 5.84428 2.92794 0.000745 -0.000677 -0.00046 +P 2.92738 17.55836 11.71056 0.001074 -0.000283 -0.000113 +P 17.55401 2.92258 5.85375 -0.000471 0.000255 -0.001195 +P 2.92644 11.7127 17.55979 0.001003 8.2e-5 -0.000493 +P 5.84428 17.54643 2.92794 -0.000677 0.000745 -0.00046 +P 2.92258 17.55401 5.85375 0.000255 -0.000471 -0.001195 +P 5.84248 2.91367 0.00036 -0.000673 0.001603 -0.001232 +P 2.91367 5.84248 0.00036 0.001603 -0.000673 -0.001232 +P 0.00762 0.00762 8.77725 -0.00067 -0.00067 -0.000461 +P 17.54266 8.77306 0.0024 0.002843 0.000709 0.001098 +P 8.77306 17.54266 0.0024 0.000709 0.002843 0.001098 +P 0.00158 0.00158 14.63761 -0.000351 -0.000351 0.000177 +P 0.00223 14.63583 0.00367 -0.000164 0.000115 -0.000164 +P 14.63583 0.00223 0.00367 0.000115 -0.000164 -0.000164 +P 17.56032 17.56032 2.92815 -0.000454 -0.000454 -0.001475 +P 17.55814 2.92446 0.00033 -0.000436 -0.001195 -0.000489 +P 2.92446 17.55814 0.00033 -0.001195 -0.000436 -0.000489 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07122474 stress="-5.43749 0.94593 0.7167 0.94593 -5.43749 0.7167 0.7167 0.7167 -5.41024" pbc="T T T" +In 8.9344 8.9344 9.3298 0.085294 0.085294 0.002332 +In 10.58403 10.58403 10.5091 0.017969 0.017969 0.0658 +In 10.31382 7.20417 7.13348 -0.005504 -0.01565 -0.006555 +In 7.20417 10.31382 7.13348 -0.01565 -0.005504 -0.006555 +In 7.13637 7.13637 10.36325 -0.04188 -0.04188 0.031319 +In 13.20265 10.25048 7.32993 0.001705 -0.009957 -0.005263 +In 13.17534 7.34261 10.2525 -0.00022 -0.002601 -0.008095 +In 10.25048 13.20265 7.32993 -0.009957 0.001705 -0.005263 +In 10.23593 7.33365 13.17161 -0.001579 0.008695 0.004017 +In 7.34261 13.17534 10.2525 -0.002601 -0.00022 -0.008095 +In 7.33365 10.23593 13.17161 0.008695 -0.001579 0.004017 +In 10.23964 10.23964 4.38311 0.000577 0.000577 -0.00042 +In 10.22864 4.37779 10.24802 0.004546 0.001201 -0.007172 +In 4.37779 10.22864 10.24802 0.001201 0.004546 -0.007172 +In 7.31065 7.31065 4.39026 -7.8e-5 -7.8e-5 -0.003696 +In 7.32188 4.37176 7.29221 0.003557 -0.007664 -0.002566 +In 4.37176 7.32188 7.29221 -0.007664 0.003557 -0.002566 +In 13.26171 13.26171 10.27297 0.008403 0.008403 -0.001056 +In 13.24787 10.26667 13.25471 0.009711 -0.00222 0.009873 +In 10.26667 13.24787 13.25471 -0.00222 0.009711 0.009873 +In 13.18953 7.3106 4.37528 -0.003789 0.002254 0.003407 +In 13.16733 4.3955 7.33081 -2.0e-5 0.000171 -0.001708 +In 7.3106 13.18953 4.37528 0.002254 -0.003789 0.003407 +In 4.3955 13.16733 7.33081 0.000171 -2.0e-5 -0.001708 +In 7.30804 4.34415 13.21675 0.003612 0.003427 -0.001675 +In 4.34415 7.30804 13.21675 0.003427 0.003612 -0.001675 +In 10.28264 4.26359 4.29159 -0.010171 0.010274 0.007807 +In 4.26359 10.28264 4.29159 0.010274 -0.010171 0.007807 +In 4.33846 4.33846 10.24615 -0.010907 -0.010907 0.002212 +In 16.10762 10.2549 10.25999 0.000971 -0.001938 -0.00234 +In 10.2549 16.10762 10.25999 -0.001938 0.000971 -0.00234 +In 10.24797 10.24797 16.10964 -0.00091 -0.00091 0.000555 +In 16.10358 7.31523 7.31901 -0.000678 0.000238 -0.000489 +In 13.17259 13.17259 4.39169 8.7e-5 8.7e-5 -0.001294 +In 13.16674 4.39557 13.17338 0.0018 -0.001409 -0.000129 +In 7.31523 16.10358 7.31901 0.000238 -0.000678 -0.000489 +In 7.31056 7.31056 16.10442 0.001494 0.001494 0.000576 +In 4.39557 13.16674 13.17338 -0.001409 0.0018 -0.000129 +In 10.24392 7.30755 1.47136 -0.001985 0.001905 0.0 +In 7.30755 10.24392 1.47136 0.001905 -0.001985 0.0 +In 10.2465 1.45998 7.3173 -0.000906 0.000919 -0.001191 +In 7.31128 1.46458 10.25167 0.00147 -0.001228 -0.002168 +In 1.45998 10.2465 7.3173 0.000919 -0.000906 -0.001191 +In 1.46458 7.31128 10.25167 -0.001228 0.00147 -0.002168 +In 4.38383 4.38383 4.38326 -0.001464 -0.001464 -0.00217 +In 16.10747 13.17556 7.32051 0.000151 2.0e-6 -0.000452 +In 13.17556 16.10747 7.32051 2.0e-6 0.000151 -0.000452 +In 16.10077 7.3148 13.17384 0.000568 0.001107 -3.4e-5 +In 13.16674 7.31393 16.10559 0.000489 0.001625 0.000336 +In 7.3148 16.10077 13.17384 0.001107 0.000568 -3.4e-5 +In 7.31393 13.16674 16.10559 0.001625 0.000489 0.000336 +In 16.10283 10.24693 4.38769 -0.001198 -0.00157 0.000748 +In 16.09623 4.39258 10.2491 -0.000356 -0.000453 -0.002062 +In 10.24693 16.10283 4.38769 -0.00157 -0.001198 0.000748 +In 10.24631 4.39136 16.1025 -0.002493 1.6e-5 0.000289 +In 4.39258 16.09623 10.2491 -0.000453 -0.000356 -0.002062 +In 4.39136 10.24631 16.1025 1.6e-5 -0.002493 0.000289 +In 13.17111 10.24632 1.46498 0.000708 -0.001033 -1.3e-5 +In 10.24632 13.17111 1.46498 -0.001033 0.000708 -1.3e-5 +In 13.17422 1.46495 10.25241 -0.000138 0.001593 -0.001741 +In 10.24567 1.46428 13.17825 -0.001214 -6.3e-5 -0.000259 +In 1.46495 13.17422 10.25241 0.001593 -0.000138 -0.001741 +In 1.46428 10.24567 13.17825 -6.3e-5 -0.001214 -0.000259 +In 7.3068 4.38041 1.45419 -0.000162 0.000378 -0.000305 +In 7.31036 1.44835 4.38377 -0.000233 0.000454 0.000165 +In 4.38041 7.3068 1.45419 0.000378 -0.000162 -0.000305 +In 4.3832 1.45531 7.31512 -0.000437 -0.000368 -0.001151 +In 1.44835 7.31036 4.38377 0.000454 -0.000233 0.000165 +In 1.45531 4.3832 7.31512 -0.000368 -0.000437 -0.001151 +In 16.11564 13.18626 13.18748 0.000838 0.000919 0.001145 +In 13.18626 16.11564 13.18748 0.000919 0.000838 0.001145 +In 13.18297 13.18297 16.12028 0.00165 0.00165 0.000695 +In 16.0892 4.38331 4.39484 0.000246 0.000906 -0.000117 +In 4.38331 16.0892 4.39484 0.000906 0.000246 -0.000117 +In 4.37961 4.37961 16.10457 0.000147 0.000147 -0.000943 +In 13.1827 4.38611 1.45553 -0.001928 -7.2e-5 0.001921 +In 13.18837 1.45105 4.39406 -0.002233 0.002019 0.000527 +In 4.38611 13.1827 1.45553 -7.2e-5 -0.001928 0.001921 +In 1.45105 13.18837 4.39406 0.002019 -0.002233 0.000527 +In 4.38537 1.4575 13.17736 0.000155 0.000452 -0.000221 +In 1.4575 4.38537 13.17736 0.000452 0.000155 -0.000221 +In 16.12732 16.12732 10.25776 -0.001503 -0.001503 -0.002243 +In 16.11203 10.25553 16.11622 0.001149 -0.001535 0.001334 +In 10.25553 16.11203 16.11622 -0.001535 0.001149 0.001334 +In 16.09077 7.31106 1.46555 -0.000279 0.001541 0.000753 +In 16.09648 1.46645 7.32251 -0.00079 0.000605 -0.000391 +In 7.31106 16.09077 1.46555 0.001541 -0.000279 0.000753 +In 1.46645 16.09648 7.32251 0.000605 -0.00079 -0.000391 +In 7.30952 1.44389 16.11404 0.002428 0.004077 -0.002743 +In 1.44389 7.30952 16.11404 0.004077 0.002428 -0.002743 +In 10.25444 1.43215 1.43116 -0.002145 0.002914 0.003651 +In 1.43215 10.25444 1.43116 0.002914 -0.002145 0.003651 +In 1.45288 1.45288 10.25417 0.000181 0.000181 -0.003035 +In 16.10032 16.10032 4.39338 -0.000383 -0.000383 -0.000113 +In 16.0986 4.38817 16.09762 -0.000362 -5.3e-5 0.000781 +In 16.10079 13.1779 1.47181 0.000398 0.000108 -8.0e-6 +In 4.38817 16.0986 16.09762 -5.3e-5 -0.000362 0.000781 +In 13.1779 16.10079 1.47181 0.000108 0.000398 -8.0e-6 +In 16.10102 1.47037 13.17902 0.000109 -3.7e-5 6.0e-6 +In 13.17849 1.46928 16.10025 -0.000297 -0.00031 0.00089 +In 1.47037 16.10102 13.17902 -3.7e-5 0.000109 6.0e-6 +In 1.46928 13.17849 16.10025 -0.00031 -0.000297 0.00089 +In 4.38337 1.45531 1.46951 -0.000274 0.000724 -0.001323 +In 1.45531 4.38337 1.46951 0.000724 -0.000274 -0.001323 +In 1.45892 1.45892 4.39488 0.000238 0.000238 -0.001279 +In 16.10311 16.10311 16.10546 0.000286 0.000286 0.000697 +In 16.09961 1.46279 1.46573 -0.00033 0.000232 0.00037 +In 1.46279 16.09961 1.46573 0.000232 -0.00033 0.00037 +In 1.46232 1.46232 16.10227 4.2e-5 4.2e-5 8.4e-5 +P 7.84013 7.84013 7.47288 -0.022515 -0.022515 -0.010275 +P 11.83539 11.83539 8.76525 0.023296 0.023296 -0.012164 +P 11.80239 8.80664 11.80671 0.022648 -0.008903 0.020022 +P 8.80664 11.80239 11.80671 -0.008903 0.022648 0.020022 +P 11.74707 8.80516 5.8317 -0.005141 -0.006338 0.001021 +P 11.69285 5.86937 8.79496 0.006149 -0.004125 -0.001544 +P 8.80516 11.74707 5.8317 -0.006338 -0.005141 0.001021 +P 8.77668 5.80109 11.75911 0.005001 -0.002102 0.002032 +P 5.86937 11.69285 8.79496 -0.004125 0.006149 -0.001544 +P 5.80109 8.77668 11.75911 -0.002102 0.005001 0.002032 +P 8.80664 5.70242 5.70874 -0.002134 -0.012826 -0.009843 +P 5.70242 8.80664 5.70874 -0.012826 -0.002134 -0.009843 +P 5.77192 5.77192 8.75798 -0.04962 -0.04962 -0.03298 +P 14.65117 8.78585 8.79105 -0.002611 -0.000528 0.001102 +P 8.78585 14.65117 8.79105 -0.000528 -0.002611 0.001102 +P 8.78079 8.78079 14.64863 0.001625 0.001625 -0.001944 +P 8.77654 8.77654 2.92994 -0.001087 -0.001087 0.001859 +P 8.77519 2.91983 8.77785 0.000332 0.001506 0.000673 +P 2.91983 8.77519 8.77785 0.001506 0.000332 0.000673 +P 14.65454 11.72421 11.7283 0.001072 -0.001644 0.000361 +P 11.72421 14.65454 11.7283 -0.001644 0.001072 0.000361 +P 11.72094 11.72094 14.66279 0.000331 0.000331 -0.000529 +P 14.64497 11.71547 5.85222 -0.001473 -0.000277 -0.000418 +P 11.71547 14.64497 5.85222 -0.000277 -0.001473 -0.000418 +P 14.62894 5.85882 11.70794 -0.001918 0.001266 0.000155 +P 11.70144 5.86058 14.63217 0.001293 0.000239 -0.00307 +P 5.85882 14.62894 11.70794 0.001266 -0.001918 0.000155 +P 5.86058 11.70144 14.63217 0.000239 0.001293 -0.00307 +P 14.63218 5.85318 5.86214 -0.000523 0.000366 -3.0e-6 +P 11.70885 11.70885 2.92951 0.002669 0.002669 -0.003405 +P 11.7067 2.92831 11.71014 0.000887 0.00076 0.000527 +P 5.85318 14.63218 5.86214 0.000366 -0.000523 -3.0e-6 +P 5.84461 5.84461 14.64598 0.00134 0.00134 0.001127 +P 2.92831 11.7067 11.71014 0.00076 0.000887 0.000527 +P 11.71953 5.83931 2.9194 -0.000633 0.001947 -0.001709 +P 11.73003 2.90644 5.85875 -0.001396 0.001577 -0.000366 +P 5.83931 11.71953 2.9194 0.001947 -0.000633 -0.001709 +P 2.90644 11.73003 5.85875 0.001577 -0.001396 -0.000366 +P 5.84251 2.91929 11.71634 0.001028 -0.001364 -0.001269 +P 2.91929 5.84251 11.71634 -0.001364 0.001028 -0.001269 +P 5.84409 5.84409 2.91521 -0.00122 -0.00122 -0.001397 +P 5.84232 2.91029 5.84238 -0.000891 -7.9e-5 0.000709 +P 2.91029 5.84232 5.84238 -7.9e-5 -0.000891 0.000709 +P 14.68648 14.68648 8.77392 0.001563 0.001563 0.002116 +P 14.67369 8.768 14.67945 0.002615 0.001765 0.001595 +P 8.768 14.67369 14.67945 0.001765 0.002615 0.001595 +P 14.64064 8.78486 2.92193 -0.002324 -0.00216 0.001473 +P 14.63302 2.92861 8.78714 -0.001776 0.002307 -0.001936 +P 8.78486 14.64064 2.92193 -0.00216 -0.002324 0.001473 +P 8.78512 2.89985 14.66811 -0.001443 0.002519 -0.003612 +P 2.92861 14.63302 8.78714 0.002307 -0.001776 -0.001936 +P 2.89985 8.78512 14.66811 0.002519 -0.001443 -0.003612 +P 8.76302 2.86237 2.86581 0.001902 0.001193 0.000321 +P 2.86237 8.76302 2.86581 0.001193 0.001902 0.000321 +P 2.89364 2.89364 8.77265 -0.002443 -0.002443 0.001695 +P 0.00302 11.71143 8.78687 -0.000482 -0.000875 -0.000104 +P 0.00395 8.78006 11.71436 -0.000892 0.000293 -0.000638 +P 11.71143 0.00302 8.78687 -0.000875 -0.000482 -0.000104 +P 8.78006 0.00395 11.71436 0.000293 -0.000892 -0.000638 +P 11.70594 8.7774 0.00909 0.000265 0.000753 -0.001648 +P 8.7774 11.70594 0.00909 0.000753 0.000265 -0.001648 +P 17.56023 8.78152 5.85374 -0.000232 -7.0e-6 0.000853 +P 0.00088 5.85141 8.78433 -0.001074 0.001 0.000324 +P 8.78152 17.56023 5.85374 -7.0e-6 -0.000232 0.000853 +P 5.85141 0.00088 8.78433 0.001 -0.001074 0.000324 +P 8.77846 5.84977 0.00431 0.000967 0.00142 -0.001304 +P 5.84977 8.77846 0.00431 0.00142 0.000967 -0.001304 +P 14.64045 14.64045 14.64565 0.000228 0.000228 -0.000333 +P 14.63732 14.63732 2.93375 -0.000661 -0.000661 -0.001942 +P 14.63319 2.93268 14.63376 -0.000113 -0.001263 0.000604 +P 2.93268 14.63319 14.63376 -0.001263 -0.000113 0.000604 +P 14.63413 2.92236 2.92675 -0.000321 0.000418 1.7e-5 +P 2.92236 14.63413 2.92675 0.000418 -0.000321 1.7e-5 +P 2.92152 2.92152 14.63543 9.1e-5 9.1e-5 -0.000784 +P 2.91837 2.91837 2.92824 -0.000926 -0.000926 -0.001945 +P 0.00919 14.64325 11.715 0.000301 -0.002114 0.001085 +P 0.00749 11.71271 14.64347 -1.0e-5 0.00122 -0.001968 +P 14.64325 0.00919 11.715 -0.002114 0.000301 0.001085 +P 14.64117 11.71217 0.01253 -0.001255 0.00156 -0.000727 +P 11.71271 0.00749 14.64347 0.00122 -1.0e-5 -0.001968 +P 11.71217 14.64117 0.01253 0.00156 -0.001255 -0.000727 +P 17.55849 14.64472 5.85866 0.000909 -0.002691 -0.002089 +P 14.64472 17.55849 5.85866 -0.002691 0.000909 -0.002089 +P 17.55818 5.84895 14.6361 -0.000515 -0.000681 -0.001907 +P 14.63703 5.84991 17.55696 -0.002857 -0.00146 0.000454 +P 0.00217 11.71359 2.92829 -0.001412 0.000308 0.001115 +P 5.84895 17.55818 14.6361 -0.000681 -0.000515 -0.001907 +P 5.84991 14.63703 17.55696 -0.00146 -0.002857 0.000454 +P 11.71359 0.00217 2.92829 0.000308 -0.001412 0.001115 +P 17.55836 2.92744 11.71052 -0.000652 0.001211 0.001054 +P 11.71265 2.92647 17.55978 0.000918 0.001759 -0.001017 +P 17.54648 5.84424 2.92788 0.000606 -0.000491 0.00013 +P 2.92744 17.55836 11.71052 0.001211 -0.000652 0.001054 +P 17.55401 2.92258 5.85367 -0.001069 0.000594 -0.000946 +P 2.92647 11.71265 17.55978 0.001759 0.000918 -0.001017 +P 5.84424 17.54648 2.92788 -0.000491 0.000606 0.00013 +P 2.92258 17.55401 5.85367 0.000594 -0.001069 -0.000946 +P 5.84244 2.91375 0.00029 -0.000434 0.002063 -0.001281 +P 2.91375 5.84244 0.00029 0.002063 -0.000434 -0.001281 +P 0.00758 0.00758 8.77714 -0.000617 -0.000617 0.001817 +P 17.54286 8.77304 0.00245 0.001886 0.001723 0.000465 +P 8.77304 17.54286 0.00245 0.001723 0.001886 0.000465 +P 0.00157 0.00157 14.6376 -0.000274 -0.000274 0.000695 +P 0.00223 14.63583 0.00367 -0.000216 0.000445 -0.00026 +P 14.63583 0.00223 0.00367 0.000445 -0.000216 -0.00026 +P 17.56029 17.56029 2.92807 -0.000278 -0.000278 -0.001475 +P 17.55812 2.92441 0.0003 -0.000319 -0.001171 -0.000358 +P 2.92441 17.55812 0.0003 -0.001171 -0.000319 -0.000358 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07196062 stress="-5.44845 0.90869 0.72102 0.90869 -5.44845 0.72102 0.72102 0.72102 -5.43385" pbc="T T T" +In 8.93901 8.93901 9.3283 0.009935 0.009935 -0.030849 +In 10.58798 10.58798 10.51482 0.012019 0.012019 0.03583 +In 10.31434 7.20278 7.13282 -0.021289 -0.001605 0.003236 +In 7.20278 10.31434 7.13282 -0.001605 -0.021289 0.003236 +In 7.13026 7.13026 10.36718 0.021078 0.021078 -0.013522 +In 13.20264 10.2503 7.32979 0.002344 -0.011345 -0.006037 +In 13.17522 7.3425 10.25242 0.002107 -0.002416 -0.010294 +In 10.2503 13.20264 7.32979 -0.011345 0.002344 -0.006037 +In 10.2361 7.33383 13.17162 -0.004379 0.008844 0.005914 +In 7.3425 13.17522 10.25242 -0.002416 0.002107 -0.010294 +In 7.33383 10.2361 13.17162 0.008844 -0.004379 0.005914 +In 10.23983 10.23983 4.38294 -0.00148 -0.00148 0.001792 +In 10.22902 4.37779 10.24778 0.00172 0.00148 -0.007314 +In 4.37779 10.22902 10.24778 0.00148 0.00172 -0.007314 +In 7.31053 7.31053 4.39048 0.001462 0.001462 -0.009166 +In 7.32183 4.37175 7.29225 0.006307 -0.011543 -0.004556 +In 4.37175 7.32183 7.29225 -0.011543 0.006307 -0.004556 +In 13.26199 13.26199 10.27334 0.008101 0.008101 -0.005162 +In 13.24808 10.2668 13.25493 0.011482 -0.002989 0.011237 +In 10.2668 13.24808 13.25493 -0.002989 0.011482 0.011237 +In 13.18936 7.31045 4.37535 -0.003142 0.005485 0.003965 +In 13.16721 4.39559 7.33067 0.001771 -0.000949 -0.00044 +In 7.31045 13.18936 4.37535 0.005485 -0.003142 0.003965 +In 4.39559 13.16721 7.33067 -0.000949 0.001771 -0.00044 +In 7.30771 4.34421 13.21675 0.008961 0.003632 -0.00209 +In 4.34421 7.30771 13.21675 0.003632 0.008961 -0.00209 +In 10.28279 4.26374 4.29152 -0.015332 0.011588 0.010766 +In 4.26374 10.28279 4.29152 0.011588 -0.015332 0.010766 +In 4.33822 4.33822 10.24652 -0.013592 -0.013592 -0.000959 +In 16.1076 10.25485 10.25992 0.001541 -0.001842 -0.002272 +In 10.25485 16.1076 10.25992 -0.001842 0.001541 -0.002272 +In 10.24799 10.24799 16.10959 -0.001294 -0.001294 0.001568 +In 16.10355 7.31524 7.31898 -0.00057 0.000213 -0.000214 +In 13.17257 13.17257 4.39165 0.000426 0.000426 -0.001082 +In 13.1668 4.39554 13.17337 0.001851 -0.001747 -9.5e-5 +In 7.31524 16.10355 7.31898 0.000213 -0.00057 -0.000214 +In 7.31061 7.31061 16.1044 0.001246 0.001246 0.00122 +In 4.39554 13.1668 13.17337 -0.001747 0.001851 -9.5e-5 +In 10.24396 7.30758 1.47133 -0.003221 0.002233 0.000404 +In 7.30758 10.24396 1.47133 0.002233 -0.003221 0.000404 +In 10.24654 1.45997 7.31724 -0.001586 0.001347 -0.001 +In 7.3113 1.46452 10.25163 0.001549 -0.000857 -0.002464 +In 1.45997 10.24654 7.31724 0.001347 -0.001586 -0.001 +In 1.46452 7.3113 10.25163 -0.000857 0.001549 -0.002464 +In 4.38379 4.38379 4.38322 -0.001587 -0.001587 -0.002603 +In 16.10745 13.1755 7.32048 0.000316 0.000871 -0.000204 +In 13.1755 16.10745 7.32048 0.000871 0.000316 -0.000204 +In 16.10075 7.31483 13.17382 0.001105 0.001037 0.000107 +In 13.16675 7.31399 16.10556 0.000584 0.00134 0.000855 +In 7.31483 16.10075 13.17382 0.001037 0.001105 0.000107 +In 7.31399 13.16675 16.10556 0.00134 0.000584 0.000855 +In 16.10284 10.24687 4.38769 -0.002068 -0.001017 0.001114 +In 16.09624 4.39259 10.24908 -0.000608 -0.000729 -0.002537 +In 10.24687 16.10284 4.38769 -0.001017 -0.002068 0.001114 +In 10.24629 4.3914 16.10252 -0.003029 -0.000562 4.0e-5 +In 4.39259 16.09624 10.24908 -0.000729 -0.000608 -0.002537 +In 4.3914 10.24629 16.10252 -0.000562 -0.003029 4.0e-5 +In 13.17111 10.24631 1.46494 0.001106 -0.001244 0.000639 +In 10.24631 13.17111 1.46494 -0.001244 0.001106 0.000639 +In 13.17421 1.46495 10.25233 -3.1e-5 0.002192 -0.001573 +In 10.24569 1.46425 13.17818 -0.001776 0.000211 0.000373 +In 1.46495 13.17421 10.25233 0.002192 -3.1e-5 -0.001573 +In 1.46425 10.24569 13.17818 0.000211 -0.001776 0.000373 +In 7.30686 4.38047 1.45415 -0.000841 -0.000304 0.000115 +In 7.3104 1.44833 4.38378 -0.000783 0.000849 6.7e-5 +In 4.38047 7.30686 1.45415 -0.000304 -0.000841 0.000115 +In 4.38322 1.45524 7.31516 -0.000965 0.000324 -0.001843 +In 1.44833 7.3104 4.38378 0.000849 -0.000783 6.7e-5 +In 1.45524 4.38322 7.31516 0.000324 -0.000965 -0.001843 +In 16.11558 13.18628 13.1875 0.001863 0.000884 0.001193 +In 13.18628 16.11558 13.1875 0.000884 0.001863 0.001193 +In 13.183 13.183 16.1202 0.001965 0.001965 0.002039 +In 16.08915 4.38339 4.39484 0.001008 0.000178 -0.000234 +In 4.38339 16.08915 4.39484 0.000178 0.001008 -0.000234 +In 4.37965 4.37965 16.10446 -0.000326 -0.000326 0.000104 +In 13.1826 4.38607 1.45566 -0.001387 0.00025 0.001058 +In 13.18821 1.45116 4.39399 -0.001201 0.00133 0.00142 +In 4.38607 13.1826 1.45566 0.00025 -0.001387 0.001058 +In 1.45116 13.18821 4.39399 0.00133 -0.001201 0.00142 +In 4.38535 1.45754 13.17736 0.00041 3.0e-6 -0.000329 +In 1.45754 4.38535 13.17736 3.0e-6 0.00041 -0.000329 +In 16.12729 16.12729 10.2579 -0.001565 -0.001565 -0.005161 +In 16.11201 10.25565 16.11619 0.002112 -0.003178 0.002481 +In 10.25565 16.11201 16.11619 -0.003178 0.002112 0.002481 +In 16.09076 7.311 1.46559 -0.000266 0.002999 0.000495 +In 16.09644 1.46646 7.32249 -0.000548 0.000527 -0.0002 +In 7.311 16.09076 1.46559 0.002999 -0.000266 0.000495 +In 1.46646 16.09644 7.32249 0.000527 -0.000548 -0.0002 +In 7.30944 1.44398 16.11398 0.004298 0.004353 -0.002931 +In 1.44398 7.30944 16.11398 0.004353 0.004298 -0.002931 +In 10.25464 1.43223 1.43126 -0.005136 0.0031 0.003908 +In 1.43223 10.25464 1.43126 0.0031 -0.005136 0.003908 +In 1.45287 1.45287 10.25429 0.000349 0.000349 -0.006082 +In 16.10032 16.10032 4.3933 -0.000613 -0.000613 0.000806 +In 16.09863 4.38814 16.09767 -0.000905 0.000312 0.00047 +In 16.10086 13.1779 1.47177 -0.00025 0.000287 0.000486 +In 4.38814 16.09863 16.09767 0.000312 -0.000905 0.00047 +In 13.1779 16.10086 1.47177 0.000287 -0.00025 0.000486 +In 16.10106 1.47032 13.17904 -0.000467 0.000622 -0.000312 +In 13.17848 1.46922 16.10032 -0.000338 0.000239 0.000258 +In 1.47032 16.10106 13.17904 0.000622 -0.000467 -0.000312 +In 1.46922 13.17848 16.10032 0.000239 -0.000338 0.000258 +In 4.38337 1.4553 1.46944 -0.000425 0.001085 -0.001071 +In 1.4553 4.38337 1.46944 0.001085 -0.000425 -0.001071 +In 1.4589 1.4589 4.39483 0.000401 0.000401 -0.001115 +In 16.10312 16.10312 16.10548 0.000226 0.000226 0.000734 +In 16.09959 1.46278 1.46573 -0.000356 0.000346 0.000481 +In 1.46278 16.09959 1.46573 0.000346 -0.000356 0.000481 +In 1.46231 1.46231 16.10227 0.000101 0.000101 8.9e-5 +P 7.83758 7.83758 7.46935 0.023204 0.023204 0.066628 +P 11.83609 11.83609 8.76428 0.019403 0.019403 0.001586 +P 11.80267 8.80665 11.8069 0.027894 -0.014576 0.026037 +P 8.80665 11.80267 11.8069 -0.014576 0.027894 0.026037 +P 11.74677 8.80497 5.83196 -0.002587 -0.006468 -0.002937 +P 11.69283 5.86945 8.79469 0.009312 -0.007313 0.001146 +P 8.80497 11.74677 5.83196 -0.006468 -0.002587 -0.002937 +P 8.77676 5.80166 11.75878 0.006654 -0.009505 0.006967 +P 5.86945 11.69283 8.79469 -0.007313 0.009312 0.001146 +P 5.80166 8.77676 11.75878 -0.009505 0.006654 0.006967 +P 8.80621 5.70298 5.70909 0.001889 -0.025595 -0.018267 +P 5.70298 8.80621 5.70909 -0.025595 0.001889 -0.018267 +P 5.77098 5.77098 8.75707 -0.058046 -0.058046 -0.034229 +P 14.65112 8.78587 8.79106 -0.002812 -0.001214 0.001329 +P 8.78587 14.65112 8.79106 -0.001214 -0.002812 0.001329 +P 8.7808 8.7808 14.64858 0.002217 0.002217 -0.002009 +P 8.7765 8.7765 2.92999 -0.001108 -0.001108 0.002211 +P 8.77515 2.9199 8.77787 0.000922 0.001544 0.000712 +P 2.9199 8.77515 8.77787 0.001544 0.000922 0.000712 +P 14.65455 11.72417 11.72829 0.001331 -0.002038 0.000768 +P 11.72417 14.65455 11.72829 -0.002038 0.001331 0.000768 +P 11.72095 11.72095 14.66278 1.0e-5 1.0e-5 -0.000922 +P 14.64492 11.71557 5.85226 -0.00117 -0.001921 -0.001392 +P 11.71557 14.64492 5.85226 -0.001921 -0.00117 -0.001392 +P 14.62894 5.85884 11.70796 -0.002856 0.001853 -0.000157 +P 11.70148 5.86055 14.63213 0.000982 0.000884 -0.003968 +P 5.85884 14.62894 11.70796 0.001853 -0.002856 -0.000157 +P 5.86055 11.70148 14.63213 0.000884 0.000982 -0.003968 +P 14.63218 5.85318 5.86213 -0.000761 0.000502 2.0e-6 +P 11.70889 11.70889 2.92946 0.002975 0.002975 -0.004206 +P 11.70665 2.92834 11.71021 0.001506 0.000904 -3.1e-5 +P 5.85318 14.63218 5.86213 0.000502 -0.000761 2.0e-6 +P 5.84466 5.84466 14.64595 0.001383 0.001383 0.001728 +P 2.92834 11.70665 11.71021 0.000904 0.001506 -3.1e-5 +P 11.71944 5.83937 2.91944 -0.000178 0.001918 -0.002563 +P 11.72992 2.90655 5.85874 -0.000984 0.001233 -0.000363 +P 5.83937 11.71944 2.91944 0.001918 -0.000178 -0.002563 +P 2.90655 11.72992 5.85874 0.001233 -0.000984 -0.000363 +P 5.84259 2.91934 11.71625 0.000786 -0.002261 -0.000647 +P 2.91934 5.84259 11.71625 -0.002261 0.000786 -0.000647 +P 5.84403 5.84403 2.91517 -0.000961 -0.000961 -0.001288 +P 5.84227 2.91032 5.84234 -0.000536 -0.00051 0.001165 +P 2.91032 5.84227 5.84234 -0.00051 -0.000536 0.001165 +P 14.68636 14.68636 8.77387 0.004208 0.004208 0.003136 +P 14.67372 8.76798 14.67945 0.003291 0.002023 0.002224 +P 8.76798 14.67372 14.67945 0.002023 0.003291 0.002224 +P 14.64055 8.78487 2.92202 -0.00204 -0.003151 0.000807 +P 14.63296 2.92868 8.78711 -0.001674 0.002164 -0.002322 +P 8.78487 14.64055 2.92202 -0.003151 -0.00204 0.000807 +P 8.78516 2.90007 14.66786 -0.002446 0.001081 -0.002236 +P 2.92868 14.63296 8.78711 0.002164 -0.001674 -0.002322 +P 2.90007 8.78516 14.66786 0.001081 -0.002446 -0.002236 +P 8.76293 2.86254 2.86598 0.003646 -0.000136 -0.001508 +P 2.86254 8.76293 2.86598 -0.000136 0.003646 -0.001508 +P 2.89369 2.89369 8.77255 -0.004463 -0.004463 0.003417 +P 0.00303 11.7114 8.78685 -0.000676 -0.001038 6.4e-5 +P 0.00397 8.78004 11.71433 -0.001407 0.000483 -0.000586 +P 11.7114 0.00303 8.78685 -0.001038 -0.000676 6.4e-5 +P 8.78004 0.00397 11.71433 0.000483 -0.001407 -0.000586 +P 11.70592 8.7774 0.00908 0.000385 0.00101 -0.002216 +P 8.7774 11.70592 0.00908 0.00101 0.000385 -0.002216 +P 17.56025 8.7815 5.85375 -0.000455 0.000123 0.001014 +P 0.00089 5.85142 8.78431 -0.00153 0.001368 0.00051 +P 8.7815 17.56025 5.85375 0.000123 -0.000455 0.001014 +P 5.85142 0.00089 8.78431 0.001368 -0.00153 0.00051 +P 8.77844 5.84979 0.00429 0.001435 0.001914 -0.001569 +P 5.84979 8.77844 0.00429 0.001914 0.001435 -0.001569 +P 14.64045 14.64045 14.64564 0.000347 0.000347 -0.00028 +P 14.63729 14.63729 2.93373 -0.000472 -0.000472 -0.002496 +P 14.63316 2.93267 14.63375 0.000234 -0.001562 0.000946 +P 2.93267 14.63316 14.63375 -0.001562 0.000234 0.000946 +P 14.63411 2.92237 2.92675 -0.000203 0.000478 2.1e-5 +P 2.92237 14.63411 2.92675 0.000478 -0.000203 2.1e-5 +P 2.92153 2.92153 14.63539 0.000111 0.000111 -0.000627 +P 2.91836 2.91836 2.92819 -0.001098 -0.001098 -0.002157 +P 0.00921 14.6432 11.71499 0.00028 -0.002262 0.001527 +P 0.00749 11.7127 14.64344 -4.5e-5 0.001603 -0.002245 +P 14.6432 0.00921 11.71499 -0.002262 0.00028 0.001527 +P 14.64115 11.71218 0.01253 -0.001399 0.001757 -0.001096 +P 11.7127 0.00749 14.64344 0.001603 -4.5e-5 -0.002245 +P 11.71218 14.64115 0.01253 0.001757 -0.001399 -0.001096 +P 17.55852 14.64466 5.85863 0.000932 -0.002929 -0.002547 +P 14.64466 17.55852 5.85863 -0.002929 0.000932 -0.002547 +P 17.55817 5.84896 14.63606 -0.000645 -0.000864 -0.002039 +P 14.63695 5.8499 17.55698 -0.002976 -0.001784 0.000293 +P 0.00214 11.71358 2.92832 -0.001423 0.000345 0.00105 +P 5.84896 17.55817 14.63606 -0.000864 -0.000645 -0.002039 +P 5.8499 14.63695 17.55698 -0.001784 -0.002976 0.000293 +P 11.71358 0.00214 2.92832 0.000345 -0.001423 0.00105 +P 17.55836 2.92747 11.71049 -0.000857 0.001311 0.001721 +P 11.71263 2.92649 17.55978 0.001392 0.002215 -0.001329 +P 17.54651 5.84421 2.92785 0.000537 -0.000384 0.000483 +P 2.92747 17.55836 11.71049 0.001311 -0.000857 0.001721 +P 17.55401 2.92258 5.85362 -0.001407 0.000804 -0.00081 +P 2.92649 11.71263 17.55978 0.002215 0.001392 -0.001329 +P 5.84421 17.54651 2.92785 -0.000384 0.000537 0.000483 +P 2.92258 17.55401 5.85362 0.000804 -0.001407 -0.00081 +P 5.84242 2.9138 0.00024 -0.000289 0.002354 -0.001319 +P 2.9138 5.84242 0.00024 0.002354 -0.000289 -0.001319 +P 0.00755 0.00755 8.77708 -0.000589 -0.000589 0.003135 +P 17.54297 8.77303 0.00248 0.001351 0.002315 7.7e-5 +P 8.77303 17.54297 0.00248 0.002315 0.001351 7.7e-5 +P 0.00156 0.00156 14.6376 -0.000232 -0.000232 0.000992 +P 0.00223 14.63583 0.00367 -0.000245 0.000639 -0.000319 +P 14.63583 0.00223 0.00367 0.000639 -0.000245 -0.000319 +P 17.56028 17.56028 2.92803 -0.000174 -0.000174 -0.001482 +P 17.55811 2.92437 0.00028 -0.000249 -0.001161 -0.00028 +P 2.92437 17.55811 0.00028 -0.001161 -0.000249 -0.00028 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.041747 stress="-5.36792 1.14582 0.72118 1.14582 -5.36792 0.72118 0.72118 0.72118 -5.51904" pbc="T T T" +In 8.93825 8.93825 9.35446 -0.232872 -0.232872 -0.436224 +In 10.55548 10.55548 10.48267 0.429866 0.429866 0.328002 +In 10.3135 7.20875 7.13478 -0.011588 -0.043319 -0.003186 +In 7.20875 10.3135 7.13478 -0.043319 -0.011588 -0.003186 +In 7.15835 7.15835 10.35151 -0.226681 -0.226681 0.098723 +In 13.20281 10.25065 7.33036 -0.003049 0.002997 -0.003818 +In 13.17575 7.34319 10.25251 -0.004015 -0.00773 0.002657 +In 10.25065 13.20281 7.33036 0.002997 -0.003049 -0.003818 +In 10.23488 7.33344 13.17163 0.015011 -0.002173 -0.000988 +In 7.34319 13.17575 10.25251 -0.00773 -0.004015 0.002657 +In 7.33344 10.23488 13.17163 -0.002173 0.015011 -0.000988 +In 10.23879 10.23879 4.38377 0.010601 0.010601 -0.007388 +In 10.22709 4.37784 10.24885 0.01785 -0.001241 -0.007978 +In 4.37784 10.22709 10.24885 -0.001241 0.01785 -0.007978 +In 7.31112 7.31112 4.3894 -0.005028 -0.005028 0.009602 +In 7.32221 4.37164 7.2919 -0.004738 0.002498 0.004434 +In 4.37164 7.32221 7.2919 0.002498 -0.004738 0.004434 +In 13.26108 13.26108 10.27104 0.002942 0.002942 0.025772 +In 13.24728 10.26527 13.2541 0.004895 0.023102 0.004405 +In 10.26527 13.24728 13.2541 0.023102 0.004895 0.004405 +In 13.19018 7.31131 4.37509 -0.007175 -0.00895 0.0014 +In 13.16783 4.39513 7.3313 -0.00589 0.00455 -0.004924 +In 7.31131 13.19018 4.37509 -0.00895 -0.007175 0.0014 +In 4.39513 13.16783 7.3313 0.00455 -0.00589 -0.004924 +In 7.30984 4.34418 13.21653 -0.024302 -0.002639 0.004117 +In 4.34418 7.30984 13.21653 -0.002639 -0.024302 0.004117 +In 10.28112 4.26378 4.29267 0.025052 -0.008921 -0.019132 +In 4.26378 10.28112 4.29267 -0.008921 0.025052 -0.019132 +In 4.33927 4.33927 10.24445 -0.007852 -0.007852 0.021014 +In 16.10783 10.25496 10.26016 -0.00327 0.000509 -0.000972 +In 10.25496 16.10783 10.26016 0.000509 -0.00327 -0.000972 +In 10.24772 10.24772 16.10987 0.004253 0.004253 -0.002954 +In 16.10376 7.31523 7.31909 -0.002181 -7.7e-5 -0.000636 +In 13.17266 13.17266 4.39177 -0.000783 -0.000783 -4.2e-5 +In 13.16652 4.39563 13.17339 0.002301 -0.000429 -6.2e-5 +In 7.31523 16.10376 7.31909 -7.7e-5 -0.002181 -0.000636 +In 7.31045 7.31045 16.10452 0.000537 0.000537 -0.001378 +In 4.39563 13.16652 13.17339 -0.000429 0.002301 -6.2e-5 +In 10.24355 7.30753 1.4715 0.005771 -0.00066 -0.001705 +In 7.30753 10.24355 1.4715 -0.00066 0.005771 -0.001705 +In 10.24622 1.46012 7.3175 0.004263 -0.002301 -0.001847 +In 7.31125 1.46485 10.25171 -0.000407 -0.003175 0.000546 +In 1.46012 10.24622 7.3175 -0.002301 0.004263 -0.001847 +In 1.46485 7.31125 10.25171 -0.003175 -0.000407 0.000546 +In 4.38398 4.38398 4.38327 -0.001296 -0.001296 0.000839 +In 16.10765 13.17586 7.32061 -0.002839 -0.003714 -0.000988 +In 13.17586 16.10765 7.32061 -0.003714 -0.002839 -0.000988 +In 16.1009 7.31476 13.17397 -0.001716 -0.000276 -0.00189 +In 13.1667 7.31376 16.10572 0.000298 0.001128 -0.001708 +In 7.31476 16.1009 13.17397 -0.000276 -0.001716 -0.00189 +In 7.31376 13.1667 16.10572 0.001128 0.000298 -0.001708 +In 16.1028 10.24704 4.38769 0.000242 0.000204 -0.00014 +In 16.0962 4.39257 10.24911 0.000533 0.000216 0.000726 +In 10.24704 16.1028 4.38769 0.000204 0.000242 -0.00014 +In 10.24617 4.39118 16.10244 0.003306 0.002134 0.000411 +In 4.39257 16.0962 10.24911 0.000216 0.000533 0.000726 +In 4.39118 10.24617 16.10244 0.002134 0.003306 0.000411 +In 13.1711 10.2463 1.46514 0.00021 0.000848 -0.001959 +In 10.2463 13.1711 1.46514 0.000848 0.00021 -0.001959 +In 13.1742 1.46509 10.25272 0.000603 -0.00257 -0.003358 +In 10.24548 1.46443 13.17853 0.003142 -0.001967 -0.003418 +In 1.46509 13.1742 10.25272 -0.00257 0.000603 -0.003358 +In 1.46443 10.24548 13.17853 -0.001967 0.003142 -0.003418 +In 7.30646 4.38025 1.45436 0.004641 0.001528 -0.002036 +In 7.31016 1.44842 4.38373 0.002457 -0.000851 0.000301 +In 4.38025 7.30646 1.45436 0.001528 0.004641 -0.002036 +In 4.38313 1.45561 7.31484 0.000724 -0.003642 0.004573 +In 1.44842 7.31016 4.38373 -0.000851 0.002457 0.000301 +In 1.45561 4.38313 7.31484 -0.003642 0.000724 0.004573 +In 16.11603 13.18625 13.18749 -0.005611 -0.000552 -0.000867 +In 13.18625 16.11603 13.18749 -0.000552 -0.005611 -0.000867 +In 13.1829 13.1829 16.12072 0.000366 0.000366 -0.005878 +In 16.08951 4.38297 4.39482 -0.004167 0.003893 0.000259 +In 4.38297 16.08951 4.39482 0.003893 -0.004167 0.000259 +In 4.3795 4.3795 16.10507 0.001118 0.001118 -0.005834 +In 13.18311 4.38631 1.45501 -0.004381 -0.002751 0.005835 +In 13.18896 1.45063 4.3945 -0.006446 0.004145 -0.006173 +In 4.38631 13.18311 1.45501 -0.002751 -0.004381 0.005835 +In 1.45063 13.18896 4.3945 0.004145 -0.006446 -0.006173 +In 4.38549 1.45732 13.17737 -0.001868 0.001912 -0.000191 +In 1.45732 4.38549 13.17737 0.001912 -0.001868 -0.000191 +In 16.1274 16.1274 10.25696 -0.000381 -0.000381 0.011147 +In 16.11209 10.25466 16.11636 -0.000586 0.012953 -0.001742 +In 10.25466 16.11209 16.11636 0.012953 -0.000586 -0.001742 +In 16.09087 7.31141 1.4654 -0.001336 -0.005049 0.001661 +In 16.09664 1.46645 7.3225 -0.001832 -0.000452 0.000632 +In 7.31141 16.09087 1.4654 -0.005049 -0.001336 0.001661 +In 1.46645 16.09664 7.3225 -0.000452 -0.001832 0.000632 +In 7.31004 1.44379 16.11418 -0.007812 -0.000748 -0.000454 +In 1.44379 7.31004 16.11418 -0.000748 -0.007812 -0.000454 +In 10.25326 1.43196 1.43089 0.016764 0.001112 0.001864 +In 1.43196 10.25326 1.43089 0.001112 0.016764 0.001864 +In 1.45291 1.45291 10.25343 -0.000499 -0.000499 0.010489 +In 16.10031 16.10031 4.39376 3.6e-5 3.6e-5 -0.00478 +In 16.09849 4.38832 16.09747 0.001397 -0.001808 0.001565 +In 16.10049 13.17795 1.47198 0.00362 -0.000555 -0.002074 +In 4.38832 16.09849 16.09747 -0.001808 0.001397 0.001565 +In 13.17795 16.10049 1.47198 -0.000555 0.00362 -0.002074 +In 16.10082 1.47066 13.17892 0.002317 -0.003687 0.001167 +In 13.17853 1.46953 16.09996 -0.00048 -0.003125 0.003221 +In 1.47066 16.10082 13.17892 -0.003687 0.002317 0.001167 +In 1.46953 13.17853 16.09996 -0.003125 -0.00048 0.003221 +In 4.38332 1.45544 1.46973 0.000761 -0.002146 -0.002236 +In 1.45544 4.38332 1.46973 -0.002146 0.000761 -0.002236 +In 1.45901 1.45901 4.39498 -0.001428 -0.001428 -0.000643 +In 16.10309 16.10309 16.10543 2.1e-5 2.1e-5 5.2e-5 +In 16.09971 1.46284 1.46573 -0.001232 -0.00086 -0.000212 +In 1.46284 16.09971 1.46573 -0.00086 -0.001232 -0.000212 +In 1.46238 1.46238 16.1023 -0.000821 -0.000821 -0.000534 +P 7.84195 7.84195 7.47471 0.050879 0.050879 0.083798 +P 11.83516 11.83516 8.76664 -0.019293 -0.019293 0.005668 +P 11.80259 8.80671 11.80693 -0.013423 -0.00171 -0.010626 +P 8.80671 11.80259 11.80693 -0.00171 -0.013423 -0.010626 +P 11.74785 8.80562 5.83104 -0.004851 -0.002489 0.004369 +P 11.69314 5.86901 8.79612 -0.004993 0.004693 -0.013539 +P 8.80562 11.74785 5.83104 -0.002489 -0.004851 0.004369 +P 8.7764 5.79847 11.76055 0.002737 0.032636 -0.017348 +P 5.86901 11.69314 8.79612 0.004693 -0.004993 -0.013539 +P 5.79847 8.7764 11.76055 0.032636 0.002737 -0.017348 +P 8.80861 5.69937 5.7066 -0.024055 0.040986 0.030162 +P 5.69937 8.80861 5.7066 0.040986 -0.024055 0.030162 +P 5.77318 5.77318 8.75973 0.007104 0.007104 -0.003948 +P 14.65119 8.78577 8.79104 0.001558 0.000719 -0.000449 +P 8.78577 14.65119 8.79104 0.000719 0.001558 -0.000449 +P 8.78088 8.78088 14.64868 -0.001766 -0.001766 0.000715 +P 8.77669 8.77669 2.92979 -0.001515 -0.001515 0.001411 +P 8.77536 2.91959 8.77783 -0.002279 0.002681 -1.9e-5 +P 2.91959 8.77536 8.77783 0.002681 -0.002279 -1.9e-5 +P 14.65458 11.72432 11.72832 -0.001093 -0.000989 -1.3e-5 +P 11.72432 14.65458 11.72832 -0.000989 -0.001093 -1.3e-5 +P 11.72095 11.72095 14.66284 -0.00085 -0.00085 -0.001002 +P 14.64499 11.71516 5.85213 0.001236 0.002968 0.000444 +P 11.71516 14.64499 5.85213 0.002968 0.001236 0.000444 +P 14.62887 5.85872 11.70786 0.001396 0.001383 0.000816 +P 11.70149 5.8607 14.6322 -0.002144 -0.001262 0.000674 +P 5.85872 14.62887 11.70786 0.001383 0.001396 0.000816 +P 5.8607 11.70149 14.6322 -0.001262 -0.002144 0.000674 +P 14.63212 5.85319 5.86219 0.000996 -0.000404 -0.000754 +P 11.70886 11.70886 2.9295 -0.001832 -0.001832 0.001725 +P 11.70706 2.92817 11.70986 -0.005559 0.001772 0.003324 +P 5.85319 14.63212 5.86219 -0.000404 0.000996 -0.000754 +P 5.8444 5.8444 14.64626 0.002245 0.002245 -0.004447 +P 2.92817 11.70706 11.70986 0.001772 -0.005559 0.003324 +P 11.71999 5.83914 2.91907 -0.006096 0.001096 0.005413 +P 11.73058 2.90593 5.85879 -0.006959 0.006432 -0.000407 +P 5.83914 11.71999 2.91907 0.001096 -0.006096 0.005413 +P 2.90593 11.73058 5.85879 0.006432 -0.006959 -0.000407 +P 5.84218 2.9189 11.71666 0.004059 0.005995 -0.00321 +P 2.9189 5.84218 11.71666 0.005995 0.004059 -0.00321 +P 5.84432 5.84432 2.91524 -0.00232 -0.00232 0.000644 +P 5.84251 2.91015 5.84267 -0.001848 0.001651 -0.004524 +P 2.91015 5.84251 5.84267 0.001651 -0.001848 -0.004524 +P 14.68694 14.68694 8.77443 -0.004865 -0.004865 -0.008244 +P 14.67377 8.7684 14.67955 -0.002305 -0.007323 -0.001925 +P 8.7684 14.67377 14.67955 -0.007323 -0.002305 -0.001925 +P 14.64085 8.78472 2.92168 -0.001174 0.002624 0.002008 +P 14.63313 2.92845 8.78722 -0.000183 0.000484 -0.000164 +P 8.78472 14.64085 2.92168 0.002624 -0.001174 0.002008 +P 8.78481 2.89896 14.66906 0.004709 0.010164 -0.010249 +P 2.92845 14.63313 8.78722 0.000484 -0.000183 -0.000164 +P 2.89896 8.78481 14.66906 0.010164 0.004709 -0.010249 +P 8.76362 2.86163 2.86501 -0.008566 0.009078 0.009855 +P 2.86163 8.76362 2.86501 0.009078 -0.008566 0.009855 +P 2.89344 2.89344 8.77325 0.002431 0.002431 -0.008486 +P 0.00286 11.71153 8.78699 0.002536 -0.001064 -0.001455 +P 0.00377 8.78015 11.71447 0.002827 -0.001396 -0.00104 +P 11.71153 0.00286 8.78699 -0.001064 0.002536 -0.001455 +P 8.78015 0.00377 11.71447 -0.001396 0.002827 -0.00104 +P 11.70609 8.77745 0.00904 -0.002378 -0.001032 0.001272 +P 8.77745 11.70609 0.00904 -0.001032 -0.002378 0.001272 +P 17.5601 8.78164 5.85369 0.001852 -0.001709 0.000205 +P 0.00076 5.85143 8.78444 0.002194 -0.000648 -0.001805 +P 8.78164 17.5601 5.85369 -0.001709 0.001852 0.000205 +P 5.85143 0.00076 8.78444 -0.000648 0.002194 -0.001805 +P 8.77862 5.84974 0.00434 -0.002705 1.5e-5 0.000225 +P 5.84974 8.77862 0.00434 1.5e-5 -0.002705 0.000225 +P 14.64044 14.64044 14.64565 0.000139 0.000139 0.00037 +P 14.63741 14.63741 2.93373 -0.000613 -0.000613 0.001122 +P 14.63332 2.93264 14.63382 -0.001476 0.001176 -0.001017 +P 2.93264 14.63332 14.63382 0.001176 -0.001476 -0.001017 +P 14.63421 2.92232 2.92672 -0.000885 0.000389 0.000418 +P 2.92232 14.63421 2.92672 0.000389 -0.000885 0.000418 +P 2.92148 2.92148 14.63555 0.000682 0.000682 -0.001087 +P 2.91836 2.91836 2.92837 0.000627 0.000627 -0.000804 +P 0.0091 14.64333 11.71513 0.001249 0.000248 -0.002369 +P 0.00744 11.7129 14.64341 0.000628 -0.003374 0.002099 +P 14.64333 0.0091 11.71513 0.000248 0.001249 -0.002369 +P 14.64117 11.71225 0.01251 0.000885 -0.002287 0.000387 +P 11.7129 0.00744 14.64341 -0.003374 0.000628 0.002099 +P 11.71225 14.64117 0.01251 -0.002287 0.000885 0.000387 +P 17.55838 14.6448 5.85864 0.0011 0.0005 0.001352 +P 14.6448 17.55838 5.85864 0.0005 0.0011 0.001352 +P 17.55814 5.84881 14.6361 0.000803 0.00248 0.001345 +P 14.63718 5.84981 17.55688 -0.000262 0.002347 0.000577 +P 0.00216 11.71369 2.92823 0.001186 -0.001861 -0.000103 +P 5.84881 17.55814 14.6361 0.00248 0.000803 0.001345 +P 5.84981 14.63718 17.55688 0.002347 -0.000262 0.000577 +P 11.71369 0.00216 2.92823 -0.001861 0.001186 -0.000103 +P 17.5583 2.92735 11.71072 0.001177 0.000484 -0.003182 +P 11.71289 2.92651 17.55974 -0.003894 -0.001468 0.001112 +P 17.54637 5.84431 2.92808 0.00124 -0.00064 -0.002677 +P 2.92735 17.5583 11.71072 0.000484 0.001177 -0.003182 +P 17.55391 2.92262 5.85386 0.001962 -0.000811 -0.002075 +P 2.92651 11.71289 17.55974 -0.001468 -0.003894 0.001112 +P 5.84431 17.54637 2.92808 -0.00064 0.00124 -0.002677 +P 2.92262 17.55391 5.85386 -0.000811 0.001962 -0.002075 +P 5.84249 2.91366 0.00043 -0.000279 0.000221 -0.001299 +P 2.91366 5.84249 0.00043 0.000221 -0.000279 -0.001299 +P 0.00769 0.00769 8.77759 -0.001223 -0.001223 -0.0067 +P 17.54244 8.77326 0.00242 0.004437 -0.004076 -0.000298 +P 8.77326 17.54244 0.00242 -0.004076 0.004437 -0.000298 +P 0.00158 0.00158 14.63767 9.0e-5 9.0e-5 -0.001206 +P 0.0022 14.63587 0.00365 0.00049 -0.000699 0.000365 +P 14.63587 0.0022 0.00365 -0.000699 0.00049 0.000365 +P 17.56034 17.56034 2.92816 -0.000438 -0.000438 -0.000315 +P 17.55815 2.92446 0.00036 -6.4e-5 5.7e-5 -0.000554 +P 2.92446 17.55815 0.00036 5.7e-5 -6.4e-5 -0.000554 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402184 stress="-5.40823 1.02031 0.70765 1.02031 -5.40823 0.70765 0.70765 0.70765 -5.36912" pbc="T T T" +In 8.92702 8.92702 9.33341 0.20247 0.20247 0.036368 +In 10.57622 10.57622 10.49849 0.046124 0.046124 0.126344 +In 10.31295 7.20666 7.13463 0.019864 -0.037976 -0.021671 +In 7.20666 10.31295 7.13463 -0.037976 0.019864 -0.021671 +In 7.14742 7.14742 10.35627 -0.160583 -0.160583 0.112511 +In 13.20266 10.25079 7.33017 0.000489 -0.006841 -0.003825 +In 13.17556 7.34281 10.25263 -0.003249 -0.002105 -0.003288 +In 10.25079 13.20266 7.33017 -0.006841 0.000489 -0.003825 +In 10.2356 7.33334 13.17158 0.002584 0.006645 0.000823 +In 7.34281 13.17556 10.25263 -0.002105 -0.003249 -0.003288 +In 7.33334 10.2356 13.17158 0.006645 0.002584 0.000823 +In 10.2393 10.2393 4.38341 0.004151 0.004151 -0.004214 +In 10.22796 4.37778 10.24846 0.009126 0.000483 -0.00666 +In 4.37778 10.22796 10.24846 0.000483 0.009126 -0.00666 +In 7.31088 7.31088 4.38986 -0.003149 -0.003149 0.005493 +In 7.32199 4.37176 7.29211 -0.000945 -0.000661 0.000809 +In 4.37176 7.32199 7.29211 -0.000661 -0.000945 0.000809 +In 13.26122 13.26122 10.27228 0.008802 0.008802 0.007162 +In 13.24751 10.26639 13.25431 0.005862 -0.000202 0.006596 +In 10.26639 13.24751 13.25431 -0.000202 0.005862 0.006596 +In 13.18983 7.31087 4.37515 -0.004319 -0.00323 0.002067 +In 13.16755 4.39535 7.33106 -0.002727 0.001794 -0.003691 +In 7.31087 13.18983 4.37515 -0.00323 -0.004319 0.002067 +In 4.39535 13.16755 7.33106 0.001794 -0.002727 -0.003691 +In 7.30867 4.34405 13.21673 -0.006276 0.002618 -0.000611 +In 4.34405 7.30867 13.21673 0.002618 -0.006276 -0.000611 +In 10.28233 4.26335 4.29174 -7.3e-5 0.006897 0.001599 +In 4.26335 10.28233 4.29174 0.006897 -7.3e-5 0.001599 +In 4.33889 4.33889 10.24546 -0.0065 -0.0065 0.008279 +In 16.10767 10.25498 10.26011 -0.000101 -0.001738 -0.002133 +In 10.25498 16.10767 10.26011 -0.001738 -0.000101 -0.002133 +In 10.24792 10.24792 16.10973 -0.000107 -0.000107 -0.001085 +In 16.10365 7.31522 7.31906 -0.000849 0.000265 -0.000908 +In 13.17262 13.17262 4.39176 -0.000432 -0.000432 -0.001448 +In 13.16663 4.39561 13.17339 0.001565 -0.000711 -0.000162 +In 7.31522 16.10365 7.31906 0.000265 -0.000849 -0.000908 +In 7.31048 7.31048 16.10445 0.001475 0.001475 -0.000373 +In 4.39561 13.16663 13.17339 -0.000711 0.001565 -0.000162 +In 10.24383 7.3075 1.47142 0.000312 0.00112 -0.000679 +In 7.3075 10.24383 1.47142 0.00112 0.000312 -0.000679 +In 10.24642 1.46001 7.31741 0.000466 5.0e-5 -0.001576 +In 7.31123 1.4647 10.25173 0.001005 -0.001468 -0.001341 +In 1.46001 10.24642 7.31741 5.0e-5 0.000466 -0.001576 +In 1.4647 7.31123 10.25173 -0.001468 0.001005 -0.001341 +In 4.38392 4.38392 4.38331 -0.001213 -0.001213 -0.001431 +In 16.10751 13.17568 7.32056 -0.00011 -0.001347 -0.000719 +In 13.17568 16.10751 7.32056 -0.001347 -0.00011 -0.000719 +In 16.10081 7.31474 13.17388 -0.000377 0.001081 -0.000341 +In 13.16672 7.31382 16.10564 0.000284 0.001894 -0.00053 +In 7.31474 16.10081 13.17388 0.001081 -0.000377 -0.000341 +In 7.31382 13.16672 16.10564 0.001894 0.000284 -0.00053 +In 16.10281 10.24705 4.38768 0.000335 -0.002346 0.000123 +In 16.09622 4.39258 10.24915 9.7e-5 3.6e-5 -0.001086 +In 10.24705 16.10281 4.38768 -0.002346 0.000335 0.000123 +In 10.24633 4.39128 16.10246 -0.001241 0.001012 0.00069 +In 4.39258 16.09622 10.24915 3.6e-5 9.7e-5 -0.001086 +In 4.39128 10.24633 16.10246 0.001012 -0.001241 0.00069 +In 13.17111 10.24634 1.46505 -2.3e-5 -0.000576 -0.00091 +In 10.24634 13.17111 1.46505 -0.000576 -2.3e-5 -0.00091 +In 13.17422 1.46497 10.25255 -0.000273 0.000413 -0.002046 +In 10.24563 1.46434 13.17837 -7.2e-5 -0.000664 -0.001486 +In 1.46497 13.17422 10.25255 0.000413 -0.000273 -0.002046 +In 1.46434 10.24563 13.17837 -0.000664 -7.2e-5 -0.001486 +In 7.30668 4.38032 1.45427 0.001144 0.00148 -0.001052 +In 7.31028 1.44837 4.38375 0.000853 -0.000314 0.000293 +In 4.38032 7.30668 1.45427 0.00148 0.001144 -0.001052 +In 4.38317 1.45544 7.31506 0.000452 -0.001554 0.000149 +In 1.44837 7.31028 4.38375 -0.000314 0.000853 0.000293 +In 1.45544 4.38317 7.31506 -0.001554 0.000452 0.000149 +In 16.11576 13.18622 13.18745 -0.001095 0.000822 0.000859 +In 13.18622 16.11576 13.18745 0.000822 -0.001095 0.000859 +In 13.18291 13.18291 16.12043 0.000922 0.000922 -0.001607 +In 16.08931 4.38316 4.39483 -0.001063 0.001967 3.5e-5 +In 4.38316 16.08931 4.39483 0.001967 -0.001063 3.5e-5 +In 4.37955 4.37955 16.10479 0.000884 0.000884 -0.002743 +In 13.1829 4.38618 1.45529 -0.002729 -0.000688 0.003283 +In 13.18865 1.45083 4.3942 -0.003958 0.00312 -0.001241 +In 4.38618 13.1829 1.45529 -0.000688 -0.002729 0.003283 +In 1.45083 13.18865 4.3942 0.00312 -0.003958 -0.001241 +In 4.3854 1.45742 13.17736 -0.000263 0.001135 -7.5e-5 +In 1.45742 4.3854 13.17736 0.001135 -0.000263 -7.5e-5 +In 16.12738 16.12738 10.2575 -0.001133 -0.001133 0.002449 +In 16.11206 10.25528 16.11627 -0.000466 0.001605 -0.000618 +In 10.25528 16.11206 16.11627 0.001605 -0.000466 -0.000618 +In 16.0908 7.31117 1.46548 -0.00025 -0.000848 0.000913 +In 16.09655 1.46643 7.32253 -0.00091 0.000583 -0.000646 +In 7.31117 16.0908 1.46548 -0.000848 -0.00025 0.000913 +In 1.46643 16.09655 7.32253 0.000583 -0.00091 -0.000646 +In 7.30967 1.44375 16.11415 -0.000965 0.003041 -0.002079 +In 1.44375 7.30967 16.11415 0.003041 -0.000965 -0.002079 +In 10.25407 1.43201 1.43098 0.003256 0.002389 0.002984 +In 1.43201 10.25407 1.43098 0.002389 0.003256 0.002984 +In 1.45289 1.45289 10.25393 -9.1e-5 -9.1e-5 0.001985 +In 16.10032 16.10032 4.39352 2.0e-5 2.0e-5 -0.001657 +In 16.09856 4.38823 16.09754 0.00051 -0.000624 0.001156 +In 16.10066 13.17792 1.47188 0.001594 -0.000209 -0.000912 +In 4.38823 16.09856 16.09754 -0.000624 0.00051 0.001156 +In 13.17792 16.10066 1.47188 -0.000209 0.001594 -0.000912 +In 16.10093 1.47048 13.17897 0.001085 -0.001192 0.000552 +In 13.17851 1.46937 16.10011 -0.000187 -0.001167 0.001805 +In 1.47048 16.10093 13.17897 -0.001192 0.001085 0.000552 +In 1.46937 13.17851 16.10011 -0.001167 -0.000187 0.001805 +In 4.38336 1.45534 1.46962 -1.0e-5 -4.0e-6 -0.001653 +In 1.45534 4.38336 1.46962 -4.0e-6 -1.0e-5 -0.001653 +In 1.45894 1.45894 4.39495 -9.8e-5 -9.8e-5 -0.00136 +In 16.10309 16.10309 16.10543 0.000408 0.000408 0.000649 +In 16.09965 1.4628 1.46572 -0.00039 -6.5e-5 0.000142 +In 1.4628 16.09965 1.46572 -6.5e-5 -0.00039 0.000142 +In 1.46234 1.46234 16.10227 -0.000163 -0.000163 7.2e-5 +P 7.8444 7.8444 7.47875 -0.09566 -0.09566 -0.134996 +P 11.83422 11.83422 8.76691 0.027492 0.027492 -0.033804 +P 11.80194 8.80663 11.80641 0.01218 0.000551 0.008508 +P 8.80663 11.80194 11.80641 0.000551 0.01218 0.008508 +P 11.74762 8.8055 5.83125 -0.009407 -0.005962 0.007721 +P 11.6929 5.86924 8.79547 0.00035 0.001574 -0.006555 +P 8.8055 11.74762 5.83125 -0.005962 -0.009407 0.007721 +P 8.77653 5.80004 11.75972 0.002157 0.012455 -0.007646 +P 5.86924 11.6929 8.79547 0.001574 0.00035 -0.006555 +P 5.80004 8.77653 11.75972 0.012455 0.002157 -0.007646 +P 8.80745 5.70135 5.70806 -0.009836 0.010799 0.005927 +P 5.70135 8.80745 5.70806 0.010799 -0.009836 0.005927 +P 5.77352 5.77352 8.75954 -0.033088 -0.033088 -0.029569 +P 14.65126 8.78581 8.79102 -0.002149 0.000641 0.000647 +P 8.78581 14.65126 8.79102 0.000641 -0.002149 0.000647 +P 8.78079 8.78079 14.64871 0.000467 0.000467 -0.001781 +P 8.77661 8.77661 2.92986 -0.001071 -0.001071 0.001294 +P 8.77525 2.91972 8.77783 -0.000768 0.001572 0.000535 +P 2.91972 8.77525 8.77783 0.001572 -0.000768 0.000535 +P 14.65452 11.72427 11.72832 0.000545 -0.001014 -0.000388 +P 11.72427 14.65452 11.72832 -0.001014 0.000545 -0.000388 +P 11.72091 11.72091 14.66279 0.000772 0.000772 9.3e-5 +P 14.64505 11.71531 5.85216 -0.001875 0.002564 0.001228 +P 11.71531 14.64505 5.85216 0.002564 -0.001875 0.001228 +P 14.62894 5.85879 11.7079 -0.000258 0.000318 0.000674 +P 11.70139 5.86064 14.63224 0.001605 -0.000911 -0.001484 +P 5.85879 14.62894 11.7079 0.000318 -0.000258 0.000674 +P 5.86064 11.70139 14.63224 -0.000911 0.001605 -0.001484 +P 14.63217 5.85318 5.86215 -9.2e-5 0.000118 -4.2e-5 +P 11.70877 11.70877 2.92958 0.001931 0.001931 -0.001836 +P 11.70679 2.92826 11.71002 -0.000498 0.000636 0.001582 +P 5.85318 14.63217 5.86215 0.000118 -9.2e-5 -4.2e-5 +P 5.84451 5.84451 14.64605 0.001358 0.001358 -0.000159 +P 2.92826 11.70679 11.71002 0.000636 -0.000498 0.001582 +P 11.71969 5.83919 2.91933 -0.001682 0.001981 5.9e-5 +P 11.73025 2.90624 5.85877 -0.002408 0.002423 -0.000344 +P 5.83919 11.71969 2.91933 0.001981 -0.001682 5.9e-5 +P 2.90624 11.73025 5.85877 0.002423 -0.002408 -0.000344 +P 5.84238 2.91919 11.71651 0.001645 0.000485 -0.00245 +P 2.91919 5.84238 11.71651 0.000485 0.001645 -0.00245 +P 5.84421 5.84421 2.91527 -0.001669 -0.001669 -0.001439 +P 5.84242 2.91023 5.84245 -0.001486 0.000784 -0.000262 +P 2.91023 5.84242 5.84245 0.000784 -0.001486 -0.000262 +P 14.6867 14.6867 8.77403 -0.003152 -0.003152 -8.8e-5 +P 14.67366 8.76805 14.67946 0.001236 0.000902 0.000355 +P 8.76805 14.67366 14.67946 0.000902 0.001236 0.000355 +P 14.64079 8.78485 2.92178 -0.002749 -0.000319 0.002597 +P 14.63312 2.92847 8.78721 -0.001904 0.002484 -0.001236 +P 8.78485 14.64079 2.92178 -0.000319 -0.002749 0.002597 +P 8.78503 2.89945 14.66856 0.000536 0.005395 -0.006356 +P 2.92847 14.63312 8.78721 0.002484 -0.001904 -0.001236 +P 2.89945 8.78503 14.66856 0.005395 0.000536 -0.006356 +P 8.7632 2.86206 2.86549 -0.001474 0.00378 0.003826 +P 2.86206 8.7632 2.86549 0.00378 -0.001474 0.003826 +P 2.89355 2.89355 8.77284 0.001139 0.001139 -0.001626 +P 0.00299 11.71148 8.78692 -1.3e-5 -0.000646 -0.000462 +P 0.00391 8.78008 11.71442 0.00014 -0.000106 -0.000777 +P 11.71148 0.00299 8.78692 -0.000646 -1.3e-5 -0.000462 +P 8.78008 0.00391 11.71442 -0.000106 0.00014 -0.000777 +P 11.70597 8.7774 0.0091 -8.4e-5 0.000244 -0.000596 +P 8.7774 11.70597 0.0091 0.000244 -8.4e-5 -0.000596 +P 17.56019 8.78155 5.8537 0.00025 -0.000308 0.000574 +P 0.00086 5.8514 8.78436 -0.000158 0.000339 -0.000105 +P 8.78155 17.56019 5.8537 -0.000308 0.00025 0.000574 +P 5.8514 0.00086 8.78436 0.000339 -0.000158 -0.000105 +P 8.77849 5.84974 0.00435 1.0e-5 0.000564 -0.000815 +P 5.84974 8.77849 0.00435 0.000564 1.0e-5 -0.000815 +P 14.64045 14.64045 14.64566 1.6e-5 1.6e-5 -0.00042 +P 14.63738 14.63738 2.93378 -0.000979 -0.000979 -0.000901 +P 14.63325 2.9327 14.63377 -0.000754 -0.000663 -4.2e-5 +P 2.9327 14.63325 14.63377 -0.000663 -0.000754 -4.2e-5 +P 14.63417 2.92234 2.92674 -0.000554 0.00033 4.0e-5 +P 2.92234 14.63417 2.92674 0.00033 -0.000554 4.0e-5 +P 2.92151 2.92151 14.6355 0.000106 0.000106 -0.001084 +P 2.91839 2.91839 2.92833 -0.000553 -0.000553 -0.001537 +P 0.00916 14.64334 11.71502 0.000396 -0.001798 0.00019 +P 0.00747 11.71274 14.64351 9.0e-5 0.000364 -0.001359 +P 14.64334 0.00916 11.71502 -0.001798 0.000396 0.00019 +P 14.64121 11.71214 0.01253 -0.000951 0.001063 -6.8e-5 +P 11.71274 0.00747 14.64351 0.000364 9.0e-5 -0.001359 +P 11.71214 14.64121 0.01253 0.001063 -0.000951 -6.8e-5 +P 17.55843 14.64483 5.85871 0.000888 -0.00217 -0.001191 +P 14.64483 17.55843 5.85871 -0.00217 0.000888 -0.001191 +P 17.55818 5.84893 14.63617 -0.000229 -0.000223 -0.001576 +P 14.63717 5.84992 17.55691 -0.002566 -0.000756 0.000716 +P 0.00222 11.7136 2.92823 -0.001283 0.000139 0.001189 +P 5.84893 17.55818 14.63617 -0.000223 -0.000229 -0.001576 +P 5.84992 14.63717 17.55691 -0.000756 -0.002566 0.000716 +P 11.7136 0.00222 2.92823 0.000139 -0.001283 0.001189 +P 17.55836 2.92738 11.71057 -0.00022 0.001046 -0.000256 +P 11.71271 2.92644 17.55979 -0.000105 0.000887 -0.00042 +P 17.54643 5.84428 2.92795 0.000771 -0.000674 -0.000559 +P 2.92738 17.55836 11.71057 0.001046 -0.00022 -0.000256 +P 17.554 2.92258 5.85376 -0.000359 0.000205 -0.001231 +P 2.92644 11.71271 17.55979 0.000887 -0.000105 -0.00042 +P 5.84428 17.54643 2.92795 -0.000674 0.000771 -0.000559 +P 2.92258 17.554 5.85376 0.000205 -0.000359 -0.001231 +P 5.84248 2.91367 0.00037 -0.000656 0.00154 -0.001234 +P 2.91367 5.84248 0.00037 0.00154 -0.000656 -0.001234 +P 0.00763 0.00763 8.77726 -0.000696 -0.000696 -0.000751 +P 17.54265 8.77307 0.0024 0.002914 0.000486 0.001038 +P 8.77307 17.54265 0.0024 0.000486 0.002914 0.001038 +P 0.00158 0.00158 14.63761 -0.000331 -0.000331 0.000116 +P 0.00223 14.63583 0.00367 -0.00014 7.9e-5 -0.000142 +P 14.63583 0.00223 0.00367 7.9e-5 -0.00014 -0.000142 +P 17.56032 17.56032 2.92815 -0.000451 -0.000451 -0.001417 +P 17.55814 2.92446 0.00033 -0.000417 -0.001139 -0.000489 +P 2.92446 17.55814 0.00033 -0.001139 -0.000417 -0.000489 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402249 stress="-5.40929 1.01514 0.70738 1.01514 -5.40929 0.70738 0.70738 0.70738 -5.36134" pbc="T T T" +In 8.92647 8.92647 9.33238 0.22284 0.22284 0.05946 +In 10.57723 10.57723 10.49927 0.028716 0.028716 0.117301 +In 10.31292 7.20656 7.13462 0.021471 -0.037867 -0.02259 +In 7.20656 10.31292 7.13462 -0.037867 0.021471 -0.02259 +In 7.14688 7.14688 10.35651 -0.157299 -0.157299 0.113094 +In 13.20265 10.2508 7.33016 0.000658 -0.007287 -0.003811 +In 13.17555 7.3428 10.25264 -0.003278 -0.001895 -0.003565 +In 10.2508 13.20265 7.33016 -0.007287 0.000658 -0.003811 +In 10.23564 7.33333 13.17158 0.002064 0.007066 0.000842 +In 7.3428 13.17555 10.25264 -0.001895 -0.003278 -0.003565 +In 7.33333 10.23564 13.17158 0.007066 0.002064 0.000842 +In 10.23932 10.23932 4.3834 0.003826 0.003826 -0.004067 +In 10.228 4.37778 10.24845 0.008655 0.000552 -0.006593 +In 4.37778 10.228 10.24845 0.000552 0.008655 -0.006593 +In 7.31086 7.31086 4.38988 -0.003072 -0.003072 0.005213 +In 7.32197 4.37177 7.29212 -0.000664 -0.000887 0.00054 +In 4.37177 7.32197 7.29212 -0.000887 -0.000664 0.00054 +In 13.26123 13.26123 10.27234 0.009087 0.009087 0.006248 +In 13.24752 10.26644 13.25432 0.005934 -0.001282 0.006733 +In 10.26644 13.24752 13.25432 -0.001282 0.005934 0.006733 +In 13.18982 7.31085 4.37516 -0.004152 -0.002934 0.002093 +In 13.16754 4.39536 7.33105 -0.002643 0.001736 -0.003666 +In 7.31085 13.18982 4.37516 -0.002934 -0.004152 0.002093 +In 4.39536 13.16754 7.33105 0.001736 -0.002643 -0.003666 +In 7.30861 4.34404 13.21674 -0.005438 0.002855 -0.00081 +In 4.34404 7.30861 13.21674 0.002855 -0.005438 -0.00081 +In 10.28239 4.26333 4.2917 -0.001309 0.007664 0.002609 +In 4.26333 10.28239 4.2917 0.007664 -0.001309 0.002609 +In 4.33888 4.33888 10.24551 -0.00643 -0.00643 0.007635 +In 16.10766 10.25498 10.26011 6.5e-5 -0.001848 -0.002188 +In 10.25498 16.10766 10.26011 -0.001848 6.5e-5 -0.002188 +In 10.24793 10.24793 16.10972 -0.000309 -0.000309 -0.00099 +In 16.10365 7.31522 7.31906 -0.000771 0.000276 -0.000927 +In 13.17262 13.17262 4.39176 -0.000427 -0.000427 -0.001518 +In 13.16663 4.39561 13.17339 0.001563 -0.000737 -0.000166 +In 7.31522 16.10365 7.31906 0.000276 -0.000771 -0.000927 +In 7.31048 7.31048 16.10445 0.00152 0.00152 -0.000327 +In 4.39561 13.16663 13.17339 -0.000737 0.001563 -0.000166 +In 10.24384 7.3075 1.47141 -3.0e-6 0.001221 -0.000615 +In 7.3075 10.24384 1.47141 0.001221 -3.0e-6 -0.000615 +In 10.24643 1.46001 7.3174 0.000305 0.000146 -0.001564 +In 7.31123 1.46469 10.25173 0.001069 -0.001398 -0.001427 +In 1.46001 10.24643 7.3174 0.000146 0.000305 -0.001564 +In 1.46469 7.31123 10.25173 -0.001398 0.001069 -0.001427 +In 4.38391 4.38391 4.38332 -0.001316 -0.001316 -0.001483 +In 16.1075 13.17567 7.32056 3.7e-5 -0.001207 -0.000702 +In 13.17567 16.1075 7.32056 -0.001207 3.7e-5 -0.000702 +In 16.10081 7.31474 13.17387 -0.000301 0.00116 -0.000214 +In 13.16672 7.31382 16.10563 0.000287 0.001937 -0.000478 +In 7.31474 16.10081 13.17387 0.00116 -0.000301 -0.000214 +In 7.31382 13.16672 16.10563 0.001937 0.000287 -0.000478 +In 16.10281 10.24705 4.38768 0.000353 -0.002416 0.00013 +In 16.09622 4.39258 10.24915 8.0e-5 2.8e-5 -0.001134 +In 10.24705 16.10281 4.38768 -0.002416 0.000353 0.00013 +In 10.24634 4.39128 16.10246 -0.001473 0.000947 0.000701 +In 4.39258 16.09622 10.24915 2.8e-5 8.0e-5 -0.001134 +In 4.39128 10.24634 16.10246 0.000947 -0.001473 0.000701 +In 13.17111 10.24634 1.46505 -3.0e-5 -0.000636 -0.000864 +In 10.24634 13.17111 1.46505 -0.000636 -3.0e-5 -0.000864 +In 13.17423 1.46496 10.25255 -0.000298 0.000544 -0.001994 +In 10.24564 1.46433 13.17836 -0.000213 -0.000594 -0.001394 +In 1.46496 13.17423 10.25255 0.000544 -0.000298 -0.001994 +In 1.46433 10.24564 13.17836 -0.000594 -0.000213 -0.001394 +In 7.30669 4.38032 1.45426 0.000903 0.001457 -0.00097 +In 7.31029 1.44837 4.38375 0.000776 -0.000281 0.000285 +In 4.38032 7.30669 1.45426 0.001457 0.000903 -0.00097 +In 4.38317 1.45543 7.31507 0.000437 -0.00148 -1.4e-5 +In 1.44837 7.31029 4.38375 -0.000281 0.000776 0.000285 +In 1.45543 4.38317 7.31507 -0.00148 0.000437 -1.4e-5 +In 16.11574 13.18622 13.18745 -0.000737 0.000919 0.000973 +In 13.18622 16.11574 13.18745 0.000919 -0.000737 0.000973 +In 13.18291 13.18291 16.12042 0.000945 0.000945 -0.001312 +In 16.0893 4.38317 4.39483 -0.000908 0.001876 2.6e-5 +In 4.38317 16.0893 4.39483 0.001876 -0.000908 2.6e-5 +In 4.37956 4.37956 16.10477 0.000872 0.000872 -0.002598 +In 13.18289 4.38617 1.4553 -0.002653 -0.000588 0.003161 +In 13.18864 1.45084 4.39419 -0.003832 0.003065 -0.000998 +In 4.38617 13.18289 1.4553 -0.000588 -0.002653 0.003161 +In 1.45084 13.18864 4.39419 0.003065 -0.003832 -0.000998 +In 4.3854 1.45742 13.17736 -0.000203 0.001057 -4.4e-5 +In 1.45742 4.3854 13.17736 0.001057 -0.000203 -4.4e-5 +In 16.12738 16.12738 10.25752 -0.001163 -0.001163 0.002007 +In 16.11206 10.25531 16.11627 -0.00046 0.00104 -0.000564 +In 10.25531 16.11206 16.11627 0.00104 -0.00046 -0.000564 +In 16.0908 7.31115 1.46549 -0.0002 -0.000651 0.00088 +In 16.09654 1.46642 7.32254 -0.0009 0.000619 -0.000696 +In 7.31115 16.0908 1.46549 -0.000651 -0.0002 0.00088 +In 1.46642 16.09654 7.32254 0.000619 -0.0009 -0.000696 +In 7.30965 1.44375 16.11415 -0.00065 0.003215 -0.00216 +In 1.44375 7.30965 16.11415 0.003215 -0.00065 -0.00216 +In 10.25411 1.43202 1.43099 0.00264 0.002441 0.003023 +In 1.43202 10.25411 1.43099 0.002441 0.00264 0.003023 +In 1.45289 1.45289 10.25396 -7.5e-5 -7.5e-5 0.001598 +In 16.10032 16.10032 4.39351 1.6e-5 1.6e-5 -0.001503 +In 16.09856 4.38822 16.09755 0.000474 -0.00057 0.001134 +In 16.10067 13.17792 1.47188 0.001467 -0.000192 -0.00085 +In 4.38822 16.09856 16.09755 -0.00057 0.000474 0.001134 +In 13.17792 16.10067 1.47188 -0.000192 0.001467 -0.00085 +In 16.10094 1.47047 13.17898 0.001008 -0.001049 0.000508 +In 13.17851 1.46937 16.10012 -0.000175 -0.001078 0.001732 +In 1.47047 16.10094 13.17898 -0.001049 0.001008 0.000508 +In 1.46937 13.17851 16.10012 -0.001078 -0.000175 0.001732 +In 4.38336 1.45534 1.46961 -4.4e-5 9.5e-5 -0.00162 +In 1.45534 4.38336 1.46961 9.5e-5 -4.4e-5 -0.00162 +In 1.45893 1.45893 4.39495 -3.1e-5 -3.1e-5 -0.00139 +In 16.10309 16.10309 16.10543 0.000421 0.000421 0.000677 +In 16.09964 1.4628 1.46572 -0.000347 -1.0e-5 0.000158 +In 1.4628 16.09964 1.46572 -1.0e-5 -0.000347 0.000158 +In 1.46234 1.46234 16.10227 -0.000127 -0.000127 9.3e-5 +P 7.84452 7.84452 7.47895 -0.103267 -0.103267 -0.14615 +P 11.83418 11.83418 8.76692 0.029735 0.029735 -0.03577 +P 11.80191 8.80663 11.80639 0.013367 0.000688 0.009381 +P 8.80663 11.80191 11.80639 0.000688 0.013367 0.009381 +P 11.7476 8.80549 5.83126 -0.009627 -0.006124 0.007877 +P 11.69288 5.86925 8.79544 0.000606 0.001423 -0.006218 +P 8.80549 11.7476 5.83126 -0.006124 -0.009627 0.007877 +P 8.77654 5.80012 11.75968 0.002131 0.011529 -0.007211 +P 5.86925 11.69288 8.79544 0.001423 0.000606 -0.006218 +P 5.80012 8.77654 11.75968 0.011529 0.002131 -0.007211 +P 8.80739 5.70145 5.70813 -0.009167 0.009371 0.004767 +P 5.70145 8.80739 5.70813 0.009371 -0.009167 0.004767 +P 5.77354 5.77354 8.75953 -0.035073 -0.035073 -0.030855 +P 14.65127 8.78581 8.79102 -0.002326 0.000637 0.000698 +P 8.78581 14.65127 8.79102 0.000637 -0.002326 0.000698 +P 8.78079 8.78079 14.64871 0.000576 0.000576 -0.001901 +P 8.77661 8.77661 2.92986 -0.00105 -0.00105 0.00129 +P 8.77525 2.91973 8.77783 -0.000694 0.001521 0.000559 +P 2.91973 8.77525 8.77783 0.001521 -0.000694 0.000559 +P 14.65452 11.72427 11.72832 0.000616 -0.001016 -0.000407 +P 11.72427 14.65452 11.72832 -0.001016 0.000616 -0.000407 +P 11.7209 11.7209 14.66279 0.000854 0.000854 0.000138 +P 14.64506 11.71531 5.85216 -0.002027 0.002546 0.001268 +P 11.71531 14.64506 5.85216 0.002546 -0.002027 0.001268 +P 14.62894 5.85879 11.7079 -0.000343 0.000273 0.000667 +P 11.70138 5.86064 14.63224 0.00178 -0.000886 -0.001599 +P 5.85879 14.62894 11.7079 0.000273 -0.000343 0.000667 +P 5.86064 11.70138 14.63224 -0.000886 0.00178 -0.001599 +P 14.63217 5.85317 5.86215 -0.000146 0.000145 -1.1e-5 +P 11.70877 11.70877 2.92959 0.002112 0.002112 -0.002007 +P 11.70678 2.92826 11.71003 -0.000259 0.000586 0.001498 +P 5.85317 14.63217 5.86215 0.000145 -0.000146 -1.1e-5 +P 5.84451 5.84451 14.64604 0.001316 0.001316 4.6e-5 +P 2.92826 11.70678 11.71003 0.000586 -0.000259 0.001498 +P 11.71968 5.8392 2.91934 -0.001463 0.002023 -0.000205 +P 11.73023 2.90625 5.85877 -0.00219 0.002232 -0.000346 +P 5.8392 11.71968 2.91934 0.002023 -0.001463 -0.000205 +P 2.90625 11.73023 5.85877 0.002232 -0.00219 -0.000346 +P 5.84239 2.91921 11.7165 0.001537 0.000226 -0.002413 +P 2.91921 5.84239 11.7165 0.000226 0.001537 -0.002413 +P 5.8442 5.8442 2.91527 -0.001629 -0.001629 -0.001532 +P 5.84241 2.91023 5.84244 -0.001465 0.000748 -6.0e-5 +P 2.91023 5.84241 5.84244 0.000748 -0.001465 -6.0e-5 +P 14.68669 14.68669 8.77401 -0.003074 -0.003074 0.000301 +P 14.67365 8.76803 14.67945 0.001406 0.001298 0.000461 +P 8.76803 14.67365 14.67945 0.001298 0.001406 0.000461 +P 14.64079 8.78485 2.92178 -0.002824 -0.000461 0.002624 +P 14.63312 2.92848 8.78721 -0.001986 0.002582 -0.001288 +P 8.78485 14.64079 2.92178 -0.000461 -0.002824 0.002624 +P 8.78504 2.89947 14.66854 0.00034 0.005177 -0.006178 +P 2.92848 14.63312 8.78721 0.002582 -0.001986 -0.001288 +P 2.89947 8.78504 14.66854 0.005177 0.00034 -0.006178 +P 8.76318 2.86209 2.86551 -0.001128 0.00353 0.003536 +P 2.86209 8.76318 2.86551 0.00353 -0.001128 0.003536 +P 2.89356 2.89356 8.77282 0.001081 0.001081 -0.001296 +P 0.00299 11.71147 8.78691 -0.000136 -0.000628 -0.000418 +P 0.00392 8.78008 11.71441 1.2e-5 -4.5e-5 -0.000769 +P 11.71147 0.00299 8.78691 -0.000628 -0.000136 -0.000418 +P 8.78008 0.00392 11.71441 -4.5e-5 1.2e-5 -0.000769 +P 11.70597 8.77739 0.00911 2.4e-5 0.000302 -0.000688 +P 8.77739 11.70597 0.00911 0.000302 2.4e-5 -0.000688 +P 17.5602 8.78155 5.8537 0.000174 -0.000239 0.000592 +P 0.00087 5.8514 8.78435 -0.000272 0.000389 -2.5e-5 +P 8.78155 17.5602 5.8537 -0.000239 0.000174 0.000592 +P 5.8514 0.00087 8.78435 0.000389 -0.000272 -2.5e-5 +P 8.77848 5.84974 0.00435 0.000145 0.000594 -0.000868 +P 5.84974 8.77848 0.00435 0.000594 0.000145 -0.000868 +P 14.64045 14.64045 14.64567 1.2e-5 1.2e-5 -0.000454 +P 14.63738 14.63738 2.93378 -0.000994 -0.000994 -0.000997 +P 14.63325 2.9327 14.63377 -0.000721 -0.000748 5.0e-6 +P 2.9327 14.63325 14.63377 -0.000748 -0.000721 5.0e-6 +P 14.63417 2.92234 2.92674 -0.000543 0.00033 1.9e-5 +P 2.92234 14.63417 2.92674 0.00033 -0.000543 1.9e-5 +P 2.92151 2.92151 14.6355 8.0e-5 8.0e-5 -0.001087 +P 2.91839 2.91839 2.92833 -0.000614 -0.000614 -0.001575 +P 0.00916 14.64334 11.71501 0.000353 -0.001896 0.00031 +P 0.00748 11.71273 14.64352 6.4e-5 0.000545 -0.001526 +P 14.64334 0.00916 11.71501 -0.001896 0.000353 0.00031 +P 14.64121 11.71213 0.01253 -0.001036 0.001225 -9.3e-5 +P 11.71273 0.00748 14.64352 0.000545 6.4e-5 -0.001526 +P 11.71213 14.64121 0.01253 0.001225 -0.001036 -9.3e-5 +P 17.55843 14.64483 5.85871 0.00088 -0.002298 -0.001317 +P 14.64483 17.55843 5.85871 -0.002298 0.00088 -0.001317 +P 17.55818 5.84894 14.63617 -0.000278 -0.000354 -0.001718 +P 14.63716 5.84992 17.55691 -0.002677 -0.000906 0.000723 +P 0.00222 11.7136 2.92823 -0.001398 0.000239 0.001249 +P 5.84894 17.55818 14.63617 -0.000354 -0.000278 -0.001718 +P 5.84992 14.63716 17.55691 -0.000906 -0.002677 0.000723 +P 11.7136 0.00222 2.92823 0.000239 -0.001398 0.001249 +P 17.55836 2.92738 11.71056 -0.000283 0.001074 -0.000113 +P 11.7127 2.92644 17.55979 8.2e-5 0.001003 -0.000493 +P 17.54643 5.84428 2.92794 0.000745 -0.000677 -0.00046 +P 2.92738 17.55836 11.71056 0.001074 -0.000283 -0.000113 +P 17.55401 2.92258 5.85375 -0.000471 0.000255 -0.001195 +P 2.92644 11.7127 17.55979 0.001003 8.2e-5 -0.000493 +P 5.84428 17.54643 2.92794 -0.000677 0.000745 -0.00046 +P 2.92258 17.55401 5.85375 0.000255 -0.000471 -0.001195 +P 5.84248 2.91367 0.00036 -0.000673 0.001603 -0.001232 +P 2.91367 5.84248 0.00036 0.001603 -0.000673 -0.001232 +P 0.00762 0.00762 8.77725 -0.00067 -0.00067 -0.000461 +P 17.54266 8.77306 0.0024 0.002843 0.000709 0.001098 +P 8.77306 17.54266 0.0024 0.000709 0.002843 0.001098 +P 0.00158 0.00158 14.63761 -0.000351 -0.000351 0.000177 +P 0.00223 14.63583 0.00367 -0.000164 0.000115 -0.000164 +P 14.63583 0.00223 0.00367 0.000115 -0.000164 -0.000164 +P 17.56032 17.56032 2.92815 -0.000454 -0.000454 -0.001475 +P 17.55814 2.92446 0.00033 -0.000436 -0.001195 -0.000489 +P 2.92446 17.55814 0.00033 -0.001195 -0.000436 -0.000489 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07122474 stress="-5.43749 0.94593 0.7167 0.94593 -5.43749 0.7167 0.7167 0.7167 -5.41024" pbc="T T T" +In 8.9344 8.9344 9.3298 0.085294 0.085294 0.002332 +In 10.58403 10.58403 10.5091 0.017969 0.017969 0.0658 +In 10.31382 7.20417 7.13348 -0.005504 -0.01565 -0.006555 +In 7.20417 10.31382 7.13348 -0.01565 -0.005504 -0.006555 +In 7.13637 7.13637 10.36325 -0.04188 -0.04188 0.031319 +In 13.20265 10.25048 7.32993 0.001705 -0.009957 -0.005263 +In 13.17534 7.34261 10.2525 -0.00022 -0.002601 -0.008095 +In 10.25048 13.20265 7.32993 -0.009957 0.001705 -0.005263 +In 10.23593 7.33365 13.17161 -0.001579 0.008695 0.004017 +In 7.34261 13.17534 10.2525 -0.002601 -0.00022 -0.008095 +In 7.33365 10.23593 13.17161 0.008695 -0.001579 0.004017 +In 10.23964 10.23964 4.38311 0.000577 0.000577 -0.00042 +In 10.22864 4.37779 10.24802 0.004546 0.001201 -0.007172 +In 4.37779 10.22864 10.24802 0.001201 0.004546 -0.007172 +In 7.31065 7.31065 4.39026 -7.8e-5 -7.8e-5 -0.003696 +In 7.32188 4.37176 7.29221 0.003557 -0.007664 -0.002566 +In 4.37176 7.32188 7.29221 -0.007664 0.003557 -0.002566 +In 13.26171 13.26171 10.27297 0.008403 0.008403 -0.001056 +In 13.24787 10.26667 13.25471 0.009711 -0.00222 0.009873 +In 10.26667 13.24787 13.25471 -0.00222 0.009711 0.009873 +In 13.18953 7.3106 4.37528 -0.003789 0.002254 0.003407 +In 13.16733 4.3955 7.33081 -2.0e-5 0.000171 -0.001708 +In 7.3106 13.18953 4.37528 0.002254 -0.003789 0.003407 +In 4.3955 13.16733 7.33081 0.000171 -2.0e-5 -0.001708 +In 7.30804 4.34415 13.21675 0.003612 0.003427 -0.001675 +In 4.34415 7.30804 13.21675 0.003427 0.003612 -0.001675 +In 10.28264 4.26359 4.29159 -0.010171 0.010274 0.007807 +In 4.26359 10.28264 4.29159 0.010274 -0.010171 0.007807 +In 4.33846 4.33846 10.24615 -0.010907 -0.010907 0.002212 +In 16.10762 10.2549 10.25999 0.000971 -0.001938 -0.00234 +In 10.2549 16.10762 10.25999 -0.001938 0.000971 -0.00234 +In 10.24797 10.24797 16.10964 -0.00091 -0.00091 0.000555 +In 16.10358 7.31523 7.31901 -0.000678 0.000238 -0.000489 +In 13.17259 13.17259 4.39169 8.7e-5 8.7e-5 -0.001294 +In 13.16674 4.39557 13.17338 0.0018 -0.001409 -0.000129 +In 7.31523 16.10358 7.31901 0.000238 -0.000678 -0.000489 +In 7.31056 7.31056 16.10442 0.001494 0.001494 0.000576 +In 4.39557 13.16674 13.17338 -0.001409 0.0018 -0.000129 +In 10.24392 7.30755 1.47136 -0.001985 0.001905 0.0 +In 7.30755 10.24392 1.47136 0.001905 -0.001985 0.0 +In 10.2465 1.45998 7.3173 -0.000906 0.000919 -0.001191 +In 7.31128 1.46458 10.25167 0.00147 -0.001228 -0.002168 +In 1.45998 10.2465 7.3173 0.000919 -0.000906 -0.001191 +In 1.46458 7.31128 10.25167 -0.001228 0.00147 -0.002168 +In 4.38383 4.38383 4.38326 -0.001464 -0.001464 -0.00217 +In 16.10747 13.17556 7.32051 0.000151 2.0e-6 -0.000452 +In 13.17556 16.10747 7.32051 2.0e-6 0.000151 -0.000452 +In 16.10077 7.3148 13.17384 0.000568 0.001107 -3.4e-5 +In 13.16674 7.31393 16.10559 0.000489 0.001625 0.000336 +In 7.3148 16.10077 13.17384 0.001107 0.000568 -3.4e-5 +In 7.31393 13.16674 16.10559 0.001625 0.000489 0.000336 +In 16.10283 10.24693 4.38769 -0.001198 -0.00157 0.000748 +In 16.09623 4.39258 10.2491 -0.000356 -0.000453 -0.002062 +In 10.24693 16.10283 4.38769 -0.00157 -0.001198 0.000748 +In 10.24631 4.39136 16.1025 -0.002493 1.6e-5 0.000289 +In 4.39258 16.09623 10.2491 -0.000453 -0.000356 -0.002062 +In 4.39136 10.24631 16.1025 1.6e-5 -0.002493 0.000289 +In 13.17111 10.24632 1.46498 0.000708 -0.001033 -1.3e-5 +In 10.24632 13.17111 1.46498 -0.001033 0.000708 -1.3e-5 +In 13.17422 1.46495 10.25241 -0.000138 0.001593 -0.001741 +In 10.24567 1.46428 13.17825 -0.001214 -6.3e-5 -0.000259 +In 1.46495 13.17422 10.25241 0.001593 -0.000138 -0.001741 +In 1.46428 10.24567 13.17825 -6.3e-5 -0.001214 -0.000259 +In 7.3068 4.38041 1.45419 -0.000162 0.000378 -0.000305 +In 7.31036 1.44835 4.38377 -0.000233 0.000454 0.000165 +In 4.38041 7.3068 1.45419 0.000378 -0.000162 -0.000305 +In 4.3832 1.45531 7.31512 -0.000437 -0.000368 -0.001151 +In 1.44835 7.31036 4.38377 0.000454 -0.000233 0.000165 +In 1.45531 4.3832 7.31512 -0.000368 -0.000437 -0.001151 +In 16.11564 13.18626 13.18748 0.000838 0.000919 0.001145 +In 13.18626 16.11564 13.18748 0.000919 0.000838 0.001145 +In 13.18297 13.18297 16.12028 0.00165 0.00165 0.000695 +In 16.0892 4.38331 4.39484 0.000246 0.000906 -0.000117 +In 4.38331 16.0892 4.39484 0.000906 0.000246 -0.000117 +In 4.37961 4.37961 16.10457 0.000147 0.000147 -0.000943 +In 13.1827 4.38611 1.45553 -0.001928 -7.2e-5 0.001921 +In 13.18837 1.45105 4.39406 -0.002233 0.002019 0.000527 +In 4.38611 13.1827 1.45553 -7.2e-5 -0.001928 0.001921 +In 1.45105 13.18837 4.39406 0.002019 -0.002233 0.000527 +In 4.38537 1.4575 13.17736 0.000155 0.000452 -0.000221 +In 1.4575 4.38537 13.17736 0.000452 0.000155 -0.000221 +In 16.12732 16.12732 10.25776 -0.001503 -0.001503 -0.002243 +In 16.11203 10.25553 16.11622 0.001149 -0.001535 0.001334 +In 10.25553 16.11203 16.11622 -0.001535 0.001149 0.001334 +In 16.09077 7.31106 1.46555 -0.000279 0.001541 0.000753 +In 16.09648 1.46645 7.32251 -0.00079 0.000605 -0.000391 +In 7.31106 16.09077 1.46555 0.001541 -0.000279 0.000753 +In 1.46645 16.09648 7.32251 0.000605 -0.00079 -0.000391 +In 7.30952 1.44389 16.11404 0.002428 0.004077 -0.002743 +In 1.44389 7.30952 16.11404 0.004077 0.002428 -0.002743 +In 10.25444 1.43215 1.43116 -0.002145 0.002914 0.003651 +In 1.43215 10.25444 1.43116 0.002914 -0.002145 0.003651 +In 1.45288 1.45288 10.25417 0.000181 0.000181 -0.003035 +In 16.10032 16.10032 4.39338 -0.000383 -0.000383 -0.000113 +In 16.0986 4.38817 16.09762 -0.000362 -5.3e-5 0.000781 +In 16.10079 13.1779 1.47181 0.000398 0.000108 -8.0e-6 +In 4.38817 16.0986 16.09762 -5.3e-5 -0.000362 0.000781 +In 13.1779 16.10079 1.47181 0.000108 0.000398 -8.0e-6 +In 16.10102 1.47037 13.17902 0.000109 -3.7e-5 6.0e-6 +In 13.17849 1.46928 16.10025 -0.000297 -0.00031 0.00089 +In 1.47037 16.10102 13.17902 -3.7e-5 0.000109 6.0e-6 +In 1.46928 13.17849 16.10025 -0.00031 -0.000297 0.00089 +In 4.38337 1.45531 1.46951 -0.000274 0.000724 -0.001323 +In 1.45531 4.38337 1.46951 0.000724 -0.000274 -0.001323 +In 1.45892 1.45892 4.39488 0.000238 0.000238 -0.001279 +In 16.10311 16.10311 16.10546 0.000286 0.000286 0.000697 +In 16.09961 1.46279 1.46573 -0.00033 0.000232 0.00037 +In 1.46279 16.09961 1.46573 0.000232 -0.00033 0.00037 +In 1.46232 1.46232 16.10227 4.2e-5 4.2e-5 8.4e-5 +P 7.84013 7.84013 7.47288 -0.022515 -0.022515 -0.010275 +P 11.83539 11.83539 8.76525 0.023296 0.023296 -0.012164 +P 11.80239 8.80664 11.80671 0.022648 -0.008903 0.020022 +P 8.80664 11.80239 11.80671 -0.008903 0.022648 0.020022 +P 11.74707 8.80516 5.8317 -0.005141 -0.006338 0.001021 +P 11.69285 5.86937 8.79496 0.006149 -0.004125 -0.001544 +P 8.80516 11.74707 5.8317 -0.006338 -0.005141 0.001021 +P 8.77668 5.80109 11.75911 0.005001 -0.002102 0.002032 +P 5.86937 11.69285 8.79496 -0.004125 0.006149 -0.001544 +P 5.80109 8.77668 11.75911 -0.002102 0.005001 0.002032 +P 8.80664 5.70242 5.70874 -0.002134 -0.012826 -0.009843 +P 5.70242 8.80664 5.70874 -0.012826 -0.002134 -0.009843 +P 5.77192 5.77192 8.75798 -0.04962 -0.04962 -0.03298 +P 14.65117 8.78585 8.79105 -0.002611 -0.000528 0.001102 +P 8.78585 14.65117 8.79105 -0.000528 -0.002611 0.001102 +P 8.78079 8.78079 14.64863 0.001625 0.001625 -0.001944 +P 8.77654 8.77654 2.92994 -0.001087 -0.001087 0.001859 +P 8.77519 2.91983 8.77785 0.000332 0.001506 0.000673 +P 2.91983 8.77519 8.77785 0.001506 0.000332 0.000673 +P 14.65454 11.72421 11.7283 0.001072 -0.001644 0.000361 +P 11.72421 14.65454 11.7283 -0.001644 0.001072 0.000361 +P 11.72094 11.72094 14.66279 0.000331 0.000331 -0.000529 +P 14.64497 11.71547 5.85222 -0.001473 -0.000277 -0.000418 +P 11.71547 14.64497 5.85222 -0.000277 -0.001473 -0.000418 +P 14.62894 5.85882 11.70794 -0.001918 0.001266 0.000155 +P 11.70144 5.86058 14.63217 0.001293 0.000239 -0.00307 +P 5.85882 14.62894 11.70794 0.001266 -0.001918 0.000155 +P 5.86058 11.70144 14.63217 0.000239 0.001293 -0.00307 +P 14.63218 5.85318 5.86214 -0.000523 0.000366 -3.0e-6 +P 11.70885 11.70885 2.92951 0.002669 0.002669 -0.003405 +P 11.7067 2.92831 11.71014 0.000887 0.00076 0.000527 +P 5.85318 14.63218 5.86214 0.000366 -0.000523 -3.0e-6 +P 5.84461 5.84461 14.64598 0.00134 0.00134 0.001127 +P 2.92831 11.7067 11.71014 0.00076 0.000887 0.000527 +P 11.71953 5.83931 2.9194 -0.000633 0.001947 -0.001709 +P 11.73003 2.90644 5.85875 -0.001396 0.001577 -0.000366 +P 5.83931 11.71953 2.9194 0.001947 -0.000633 -0.001709 +P 2.90644 11.73003 5.85875 0.001577 -0.001396 -0.000366 +P 5.84251 2.91929 11.71634 0.001028 -0.001364 -0.001269 +P 2.91929 5.84251 11.71634 -0.001364 0.001028 -0.001269 +P 5.84409 5.84409 2.91521 -0.00122 -0.00122 -0.001397 +P 5.84232 2.91029 5.84238 -0.000891 -7.9e-5 0.000709 +P 2.91029 5.84232 5.84238 -7.9e-5 -0.000891 0.000709 +P 14.68648 14.68648 8.77392 0.001563 0.001563 0.002116 +P 14.67369 8.768 14.67945 0.002615 0.001765 0.001595 +P 8.768 14.67369 14.67945 0.001765 0.002615 0.001595 +P 14.64064 8.78486 2.92193 -0.002324 -0.00216 0.001473 +P 14.63302 2.92861 8.78714 -0.001776 0.002307 -0.001936 +P 8.78486 14.64064 2.92193 -0.00216 -0.002324 0.001473 +P 8.78512 2.89985 14.66811 -0.001443 0.002519 -0.003612 +P 2.92861 14.63302 8.78714 0.002307 -0.001776 -0.001936 +P 2.89985 8.78512 14.66811 0.002519 -0.001443 -0.003612 +P 8.76302 2.86237 2.86581 0.001902 0.001193 0.000321 +P 2.86237 8.76302 2.86581 0.001193 0.001902 0.000321 +P 2.89364 2.89364 8.77265 -0.002443 -0.002443 0.001695 +P 0.00302 11.71143 8.78687 -0.000482 -0.000875 -0.000104 +P 0.00395 8.78006 11.71436 -0.000892 0.000293 -0.000638 +P 11.71143 0.00302 8.78687 -0.000875 -0.000482 -0.000104 +P 8.78006 0.00395 11.71436 0.000293 -0.000892 -0.000638 +P 11.70594 8.7774 0.00909 0.000265 0.000753 -0.001648 +P 8.7774 11.70594 0.00909 0.000753 0.000265 -0.001648 +P 17.56023 8.78152 5.85374 -0.000232 -7.0e-6 0.000853 +P 0.00088 5.85141 8.78433 -0.001074 0.001 0.000324 +P 8.78152 17.56023 5.85374 -7.0e-6 -0.000232 0.000853 +P 5.85141 0.00088 8.78433 0.001 -0.001074 0.000324 +P 8.77846 5.84977 0.00431 0.000967 0.00142 -0.001304 +P 5.84977 8.77846 0.00431 0.00142 0.000967 -0.001304 +P 14.64045 14.64045 14.64565 0.000228 0.000228 -0.000333 +P 14.63732 14.63732 2.93375 -0.000661 -0.000661 -0.001942 +P 14.63319 2.93268 14.63376 -0.000113 -0.001263 0.000604 +P 2.93268 14.63319 14.63376 -0.001263 -0.000113 0.000604 +P 14.63413 2.92236 2.92675 -0.000321 0.000418 1.7e-5 +P 2.92236 14.63413 2.92675 0.000418 -0.000321 1.7e-5 +P 2.92152 2.92152 14.63543 9.1e-5 9.1e-5 -0.000784 +P 2.91837 2.91837 2.92824 -0.000926 -0.000926 -0.001945 +P 0.00919 14.64325 11.715 0.000301 -0.002114 0.001085 +P 0.00749 11.71271 14.64347 -1.0e-5 0.00122 -0.001968 +P 14.64325 0.00919 11.715 -0.002114 0.000301 0.001085 +P 14.64117 11.71217 0.01253 -0.001255 0.00156 -0.000727 +P 11.71271 0.00749 14.64347 0.00122 -1.0e-5 -0.001968 +P 11.71217 14.64117 0.01253 0.00156 -0.001255 -0.000727 +P 17.55849 14.64472 5.85866 0.000909 -0.002691 -0.002089 +P 14.64472 17.55849 5.85866 -0.002691 0.000909 -0.002089 +P 17.55818 5.84895 14.6361 -0.000515 -0.000681 -0.001907 +P 14.63703 5.84991 17.55696 -0.002857 -0.00146 0.000454 +P 0.00217 11.71359 2.92829 -0.001412 0.000308 0.001115 +P 5.84895 17.55818 14.6361 -0.000681 -0.000515 -0.001907 +P 5.84991 14.63703 17.55696 -0.00146 -0.002857 0.000454 +P 11.71359 0.00217 2.92829 0.000308 -0.001412 0.001115 +P 17.55836 2.92744 11.71052 -0.000652 0.001211 0.001054 +P 11.71265 2.92647 17.55978 0.000918 0.001759 -0.001017 +P 17.54648 5.84424 2.92788 0.000606 -0.000491 0.00013 +P 2.92744 17.55836 11.71052 0.001211 -0.000652 0.001054 +P 17.55401 2.92258 5.85367 -0.001069 0.000594 -0.000946 +P 2.92647 11.71265 17.55978 0.001759 0.000918 -0.001017 +P 5.84424 17.54648 2.92788 -0.000491 0.000606 0.00013 +P 2.92258 17.55401 5.85367 0.000594 -0.001069 -0.000946 +P 5.84244 2.91375 0.00029 -0.000434 0.002063 -0.001281 +P 2.91375 5.84244 0.00029 0.002063 -0.000434 -0.001281 +P 0.00758 0.00758 8.77714 -0.000617 -0.000617 0.001817 +P 17.54286 8.77304 0.00245 0.001886 0.001723 0.000465 +P 8.77304 17.54286 0.00245 0.001723 0.001886 0.000465 +P 0.00157 0.00157 14.6376 -0.000274 -0.000274 0.000695 +P 0.00223 14.63583 0.00367 -0.000216 0.000445 -0.00026 +P 14.63583 0.00223 0.00367 0.000445 -0.000216 -0.00026 +P 17.56029 17.56029 2.92807 -0.000278 -0.000278 -0.001475 +P 17.55812 2.92441 0.0003 -0.000319 -0.001171 -0.000358 +P 2.92441 17.55812 0.0003 -0.001171 -0.000319 -0.000358 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07196062 stress="-5.44845 0.90869 0.72102 0.90869 -5.44845 0.72102 0.72102 0.72102 -5.43385" pbc="T T T" +In 8.93901 8.93901 9.3283 0.009935 0.009935 -0.030849 +In 10.58798 10.58798 10.51482 0.012019 0.012019 0.03583 +In 10.31434 7.20278 7.13282 -0.021289 -0.001605 0.003236 +In 7.20278 10.31434 7.13282 -0.001605 -0.021289 0.003236 +In 7.13026 7.13026 10.36718 0.021078 0.021078 -0.013522 +In 13.20264 10.2503 7.32979 0.002344 -0.011345 -0.006037 +In 13.17522 7.3425 10.25242 0.002107 -0.002416 -0.010294 +In 10.2503 13.20264 7.32979 -0.011345 0.002344 -0.006037 +In 10.2361 7.33383 13.17162 -0.004379 0.008844 0.005914 +In 7.3425 13.17522 10.25242 -0.002416 0.002107 -0.010294 +In 7.33383 10.2361 13.17162 0.008844 -0.004379 0.005914 +In 10.23983 10.23983 4.38294 -0.00148 -0.00148 0.001792 +In 10.22902 4.37779 10.24778 0.00172 0.00148 -0.007314 +In 4.37779 10.22902 10.24778 0.00148 0.00172 -0.007314 +In 7.31053 7.31053 4.39048 0.001462 0.001462 -0.009166 +In 7.32183 4.37175 7.29225 0.006307 -0.011543 -0.004556 +In 4.37175 7.32183 7.29225 -0.011543 0.006307 -0.004556 +In 13.26199 13.26199 10.27334 0.008101 0.008101 -0.005162 +In 13.24808 10.2668 13.25493 0.011482 -0.002989 0.011237 +In 10.2668 13.24808 13.25493 -0.002989 0.011482 0.011237 +In 13.18936 7.31045 4.37535 -0.003142 0.005485 0.003965 +In 13.16721 4.39559 7.33067 0.001771 -0.000949 -0.00044 +In 7.31045 13.18936 4.37535 0.005485 -0.003142 0.003965 +In 4.39559 13.16721 7.33067 -0.000949 0.001771 -0.00044 +In 7.30771 4.34421 13.21675 0.008961 0.003632 -0.00209 +In 4.34421 7.30771 13.21675 0.003632 0.008961 -0.00209 +In 10.28279 4.26374 4.29152 -0.015332 0.011588 0.010766 +In 4.26374 10.28279 4.29152 0.011588 -0.015332 0.010766 +In 4.33822 4.33822 10.24652 -0.013592 -0.013592 -0.000959 +In 16.1076 10.25485 10.25992 0.001541 -0.001842 -0.002272 +In 10.25485 16.1076 10.25992 -0.001842 0.001541 -0.002272 +In 10.24799 10.24799 16.10959 -0.001294 -0.001294 0.001568 +In 16.10355 7.31524 7.31898 -0.00057 0.000213 -0.000214 +In 13.17257 13.17257 4.39165 0.000426 0.000426 -0.001082 +In 13.1668 4.39554 13.17337 0.001851 -0.001747 -9.5e-5 +In 7.31524 16.10355 7.31898 0.000213 -0.00057 -0.000214 +In 7.31061 7.31061 16.1044 0.001246 0.001246 0.00122 +In 4.39554 13.1668 13.17337 -0.001747 0.001851 -9.5e-5 +In 10.24396 7.30758 1.47133 -0.003221 0.002233 0.000404 +In 7.30758 10.24396 1.47133 0.002233 -0.003221 0.000404 +In 10.24654 1.45997 7.31724 -0.001586 0.001347 -0.001 +In 7.3113 1.46452 10.25163 0.001549 -0.000857 -0.002464 +In 1.45997 10.24654 7.31724 0.001347 -0.001586 -0.001 +In 1.46452 7.3113 10.25163 -0.000857 0.001549 -0.002464 +In 4.38379 4.38379 4.38322 -0.001587 -0.001587 -0.002603 +In 16.10745 13.1755 7.32048 0.000316 0.000871 -0.000204 +In 13.1755 16.10745 7.32048 0.000871 0.000316 -0.000204 +In 16.10075 7.31483 13.17382 0.001105 0.001037 0.000107 +In 13.16675 7.31399 16.10556 0.000584 0.00134 0.000855 +In 7.31483 16.10075 13.17382 0.001037 0.001105 0.000107 +In 7.31399 13.16675 16.10556 0.00134 0.000584 0.000855 +In 16.10284 10.24687 4.38769 -0.002068 -0.001017 0.001114 +In 16.09624 4.39259 10.24908 -0.000608 -0.000729 -0.002537 +In 10.24687 16.10284 4.38769 -0.001017 -0.002068 0.001114 +In 10.24629 4.3914 16.10252 -0.003029 -0.000562 4.0e-5 +In 4.39259 16.09624 10.24908 -0.000729 -0.000608 -0.002537 +In 4.3914 10.24629 16.10252 -0.000562 -0.003029 4.0e-5 +In 13.17111 10.24631 1.46494 0.001106 -0.001244 0.000639 +In 10.24631 13.17111 1.46494 -0.001244 0.001106 0.000639 +In 13.17421 1.46495 10.25233 -3.1e-5 0.002192 -0.001573 +In 10.24569 1.46425 13.17818 -0.001776 0.000211 0.000373 +In 1.46495 13.17421 10.25233 0.002192 -3.1e-5 -0.001573 +In 1.46425 10.24569 13.17818 0.000211 -0.001776 0.000373 +In 7.30686 4.38047 1.45415 -0.000841 -0.000304 0.000115 +In 7.3104 1.44833 4.38378 -0.000783 0.000849 6.7e-5 +In 4.38047 7.30686 1.45415 -0.000304 -0.000841 0.000115 +In 4.38322 1.45524 7.31516 -0.000965 0.000324 -0.001843 +In 1.44833 7.3104 4.38378 0.000849 -0.000783 6.7e-5 +In 1.45524 4.38322 7.31516 0.000324 -0.000965 -0.001843 +In 16.11558 13.18628 13.1875 0.001863 0.000884 0.001193 +In 13.18628 16.11558 13.1875 0.000884 0.001863 0.001193 +In 13.183 13.183 16.1202 0.001965 0.001965 0.002039 +In 16.08915 4.38339 4.39484 0.001008 0.000178 -0.000234 +In 4.38339 16.08915 4.39484 0.000178 0.001008 -0.000234 +In 4.37965 4.37965 16.10446 -0.000326 -0.000326 0.000104 +In 13.1826 4.38607 1.45566 -0.001387 0.00025 0.001058 +In 13.18821 1.45116 4.39399 -0.001201 0.00133 0.00142 +In 4.38607 13.1826 1.45566 0.00025 -0.001387 0.001058 +In 1.45116 13.18821 4.39399 0.00133 -0.001201 0.00142 +In 4.38535 1.45754 13.17736 0.00041 3.0e-6 -0.000329 +In 1.45754 4.38535 13.17736 3.0e-6 0.00041 -0.000329 +In 16.12729 16.12729 10.2579 -0.001565 -0.001565 -0.005161 +In 16.11201 10.25565 16.11619 0.002112 -0.003178 0.002481 +In 10.25565 16.11201 16.11619 -0.003178 0.002112 0.002481 +In 16.09076 7.311 1.46559 -0.000266 0.002999 0.000495 +In 16.09644 1.46646 7.32249 -0.000548 0.000527 -0.0002 +In 7.311 16.09076 1.46559 0.002999 -0.000266 0.000495 +In 1.46646 16.09644 7.32249 0.000527 -0.000548 -0.0002 +In 7.30944 1.44398 16.11398 0.004298 0.004353 -0.002931 +In 1.44398 7.30944 16.11398 0.004353 0.004298 -0.002931 +In 10.25464 1.43223 1.43126 -0.005136 0.0031 0.003908 +In 1.43223 10.25464 1.43126 0.0031 -0.005136 0.003908 +In 1.45287 1.45287 10.25429 0.000349 0.000349 -0.006082 +In 16.10032 16.10032 4.3933 -0.000613 -0.000613 0.000806 +In 16.09863 4.38814 16.09767 -0.000905 0.000312 0.00047 +In 16.10086 13.1779 1.47177 -0.00025 0.000287 0.000486 +In 4.38814 16.09863 16.09767 0.000312 -0.000905 0.00047 +In 13.1779 16.10086 1.47177 0.000287 -0.00025 0.000486 +In 16.10106 1.47032 13.17904 -0.000467 0.000622 -0.000312 +In 13.17848 1.46922 16.10032 -0.000338 0.000239 0.000258 +In 1.47032 16.10106 13.17904 0.000622 -0.000467 -0.000312 +In 1.46922 13.17848 16.10032 0.000239 -0.000338 0.000258 +In 4.38337 1.4553 1.46944 -0.000425 0.001085 -0.001071 +In 1.4553 4.38337 1.46944 0.001085 -0.000425 -0.001071 +In 1.4589 1.4589 4.39483 0.000401 0.000401 -0.001115 +In 16.10312 16.10312 16.10548 0.000226 0.000226 0.000734 +In 16.09959 1.46278 1.46573 -0.000356 0.000346 0.000481 +In 1.46278 16.09959 1.46573 0.000346 -0.000356 0.000481 +In 1.46231 1.46231 16.10227 0.000101 0.000101 8.9e-5 +P 7.83758 7.83758 7.46935 0.023204 0.023204 0.066628 +P 11.83609 11.83609 8.76428 0.019403 0.019403 0.001586 +P 11.80267 8.80665 11.8069 0.027894 -0.014576 0.026037 +P 8.80665 11.80267 11.8069 -0.014576 0.027894 0.026037 +P 11.74677 8.80497 5.83196 -0.002587 -0.006468 -0.002937 +P 11.69283 5.86945 8.79469 0.009312 -0.007313 0.001146 +P 8.80497 11.74677 5.83196 -0.006468 -0.002587 -0.002937 +P 8.77676 5.80166 11.75878 0.006654 -0.009505 0.006967 +P 5.86945 11.69283 8.79469 -0.007313 0.009312 0.001146 +P 5.80166 8.77676 11.75878 -0.009505 0.006654 0.006967 +P 8.80621 5.70298 5.70909 0.001889 -0.025595 -0.018267 +P 5.70298 8.80621 5.70909 -0.025595 0.001889 -0.018267 +P 5.77098 5.77098 8.75707 -0.058046 -0.058046 -0.034229 +P 14.65112 8.78587 8.79106 -0.002812 -0.001214 0.001329 +P 8.78587 14.65112 8.79106 -0.001214 -0.002812 0.001329 +P 8.7808 8.7808 14.64858 0.002217 0.002217 -0.002009 +P 8.7765 8.7765 2.92999 -0.001108 -0.001108 0.002211 +P 8.77515 2.9199 8.77787 0.000922 0.001544 0.000712 +P 2.9199 8.77515 8.77787 0.001544 0.000922 0.000712 +P 14.65455 11.72417 11.72829 0.001331 -0.002038 0.000768 +P 11.72417 14.65455 11.72829 -0.002038 0.001331 0.000768 +P 11.72095 11.72095 14.66278 1.0e-5 1.0e-5 -0.000922 +P 14.64492 11.71557 5.85226 -0.00117 -0.001921 -0.001392 +P 11.71557 14.64492 5.85226 -0.001921 -0.00117 -0.001392 +P 14.62894 5.85884 11.70796 -0.002856 0.001853 -0.000157 +P 11.70148 5.86055 14.63213 0.000982 0.000884 -0.003968 +P 5.85884 14.62894 11.70796 0.001853 -0.002856 -0.000157 +P 5.86055 11.70148 14.63213 0.000884 0.000982 -0.003968 +P 14.63218 5.85318 5.86213 -0.000761 0.000502 2.0e-6 +P 11.70889 11.70889 2.92946 0.002975 0.002975 -0.004206 +P 11.70665 2.92834 11.71021 0.001506 0.000904 -3.1e-5 +P 5.85318 14.63218 5.86213 0.000502 -0.000761 2.0e-6 +P 5.84466 5.84466 14.64595 0.001383 0.001383 0.001728 +P 2.92834 11.70665 11.71021 0.000904 0.001506 -3.1e-5 +P 11.71944 5.83937 2.91944 -0.000178 0.001918 -0.002563 +P 11.72992 2.90655 5.85874 -0.000984 0.001233 -0.000363 +P 5.83937 11.71944 2.91944 0.001918 -0.000178 -0.002563 +P 2.90655 11.72992 5.85874 0.001233 -0.000984 -0.000363 +P 5.84259 2.91934 11.71625 0.000786 -0.002261 -0.000647 +P 2.91934 5.84259 11.71625 -0.002261 0.000786 -0.000647 +P 5.84403 5.84403 2.91517 -0.000961 -0.000961 -0.001288 +P 5.84227 2.91032 5.84234 -0.000536 -0.00051 0.001165 +P 2.91032 5.84227 5.84234 -0.00051 -0.000536 0.001165 +P 14.68636 14.68636 8.77387 0.004208 0.004208 0.003136 +P 14.67372 8.76798 14.67945 0.003291 0.002023 0.002224 +P 8.76798 14.67372 14.67945 0.002023 0.003291 0.002224 +P 14.64055 8.78487 2.92202 -0.00204 -0.003151 0.000807 +P 14.63296 2.92868 8.78711 -0.001674 0.002164 -0.002322 +P 8.78487 14.64055 2.92202 -0.003151 -0.00204 0.000807 +P 8.78516 2.90007 14.66786 -0.002446 0.001081 -0.002236 +P 2.92868 14.63296 8.78711 0.002164 -0.001674 -0.002322 +P 2.90007 8.78516 14.66786 0.001081 -0.002446 -0.002236 +P 8.76293 2.86254 2.86598 0.003646 -0.000136 -0.001508 +P 2.86254 8.76293 2.86598 -0.000136 0.003646 -0.001508 +P 2.89369 2.89369 8.77255 -0.004463 -0.004463 0.003417 +P 0.00303 11.7114 8.78685 -0.000676 -0.001038 6.4e-5 +P 0.00397 8.78004 11.71433 -0.001407 0.000483 -0.000586 +P 11.7114 0.00303 8.78685 -0.001038 -0.000676 6.4e-5 +P 8.78004 0.00397 11.71433 0.000483 -0.001407 -0.000586 +P 11.70592 8.7774 0.00908 0.000385 0.00101 -0.002216 +P 8.7774 11.70592 0.00908 0.00101 0.000385 -0.002216 +P 17.56025 8.7815 5.85375 -0.000455 0.000123 0.001014 +P 0.00089 5.85142 8.78431 -0.00153 0.001368 0.00051 +P 8.7815 17.56025 5.85375 0.000123 -0.000455 0.001014 +P 5.85142 0.00089 8.78431 0.001368 -0.00153 0.00051 +P 8.77844 5.84979 0.00429 0.001435 0.001914 -0.001569 +P 5.84979 8.77844 0.00429 0.001914 0.001435 -0.001569 +P 14.64045 14.64045 14.64564 0.000347 0.000347 -0.00028 +P 14.63729 14.63729 2.93373 -0.000472 -0.000472 -0.002496 +P 14.63316 2.93267 14.63375 0.000234 -0.001562 0.000946 +P 2.93267 14.63316 14.63375 -0.001562 0.000234 0.000946 +P 14.63411 2.92237 2.92675 -0.000203 0.000478 2.1e-5 +P 2.92237 14.63411 2.92675 0.000478 -0.000203 2.1e-5 +P 2.92153 2.92153 14.63539 0.000111 0.000111 -0.000627 +P 2.91836 2.91836 2.92819 -0.001098 -0.001098 -0.002157 +P 0.00921 14.6432 11.71499 0.00028 -0.002262 0.001527 +P 0.00749 11.7127 14.64344 -4.5e-5 0.001603 -0.002245 +P 14.6432 0.00921 11.71499 -0.002262 0.00028 0.001527 +P 14.64115 11.71218 0.01253 -0.001399 0.001757 -0.001096 +P 11.7127 0.00749 14.64344 0.001603 -4.5e-5 -0.002245 +P 11.71218 14.64115 0.01253 0.001757 -0.001399 -0.001096 +P 17.55852 14.64466 5.85863 0.000932 -0.002929 -0.002547 +P 14.64466 17.55852 5.85863 -0.002929 0.000932 -0.002547 +P 17.55817 5.84896 14.63606 -0.000645 -0.000864 -0.002039 +P 14.63695 5.8499 17.55698 -0.002976 -0.001784 0.000293 +P 0.00214 11.71358 2.92832 -0.001423 0.000345 0.00105 +P 5.84896 17.55817 14.63606 -0.000864 -0.000645 -0.002039 +P 5.8499 14.63695 17.55698 -0.001784 -0.002976 0.000293 +P 11.71358 0.00214 2.92832 0.000345 -0.001423 0.00105 +P 17.55836 2.92747 11.71049 -0.000857 0.001311 0.001721 +P 11.71263 2.92649 17.55978 0.001392 0.002215 -0.001329 +P 17.54651 5.84421 2.92785 0.000537 -0.000384 0.000483 +P 2.92747 17.55836 11.71049 0.001311 -0.000857 0.001721 +P 17.55401 2.92258 5.85362 -0.001407 0.000804 -0.00081 +P 2.92649 11.71263 17.55978 0.002215 0.001392 -0.001329 +P 5.84421 17.54651 2.92785 -0.000384 0.000537 0.000483 +P 2.92258 17.55401 5.85362 0.000804 -0.001407 -0.00081 +P 5.84242 2.9138 0.00024 -0.000289 0.002354 -0.001319 +P 2.9138 5.84242 0.00024 0.002354 -0.000289 -0.001319 +P 0.00755 0.00755 8.77708 -0.000589 -0.000589 0.003135 +P 17.54297 8.77303 0.00248 0.001351 0.002315 7.7e-5 +P 8.77303 17.54297 0.00248 0.002315 0.001351 7.7e-5 +P 0.00156 0.00156 14.6376 -0.000232 -0.000232 0.000992 +P 0.00223 14.63583 0.00367 -0.000245 0.000639 -0.000319 +P 14.63583 0.00223 0.00367 0.000639 -0.000245 -0.000319 +P 17.56028 17.56028 2.92803 -0.000174 -0.000174 -0.001482 +P 17.55811 2.92437 0.00028 -0.000249 -0.001161 -0.00028 +P 2.92437 17.55811 0.00028 -0.001161 -0.000249 -0.00028 diff --git a/examples/PACKAGES/pod/InP/XYZ/iP.xyz b/examples/PACKAGES/pod/InP/XYZ/iP.xyz new file mode 100644 index 0000000000..c9f03e9a98 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/iP.xyz @@ -0,0 +1,21900 @@ +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96287107 stress="-6.86713 0.68848 0.0 0.68848 -6.86713 0.0 0.0 0.0 -5.58001" pbc="T T T" +In 8.78064 8.78064 8.25678 -0.0 0.0 -0.101968 +In 11.7691 11.7691 8.71056 0.007278 0.007278 -0.008047 +In 11.78407 8.79661 11.76428 -0.010648 -0.016104 0.007421 +In 8.79661 11.78407 11.76428 -0.016104 -0.010648 0.007421 +In 11.76892 8.80402 5.74079 -0.003631 0.00783 0.00505 +In 11.67542 5.88586 8.79848 0.011785 -0.011785 -0.023763 +In 8.80402 11.76892 5.74079 0.00783 -0.003631 0.00505 +In 8.76466 5.7772 11.76428 0.016104 0.010648 0.007421 +In 5.88586 11.67542 8.79848 -0.011785 0.011785 -0.023763 +In 5.7772 8.76466 11.76428 0.010648 0.016104 0.007421 +In 8.75725 5.79235 5.74079 -0.00783 0.003631 0.00505 +In 5.79235 8.75725 5.74079 0.003631 -0.00783 0.00505 +In 5.79217 5.79217 8.71056 -0.007278 -0.007278 -0.008047 +In 14.63829 8.7864 8.76226 -0.00178 0.002427 -0.001502 +In 8.7864 14.63829 8.76226 0.002427 -0.00178 -0.001502 +In 8.78064 8.78064 14.61283 -0.0 0.0 0.00167 +In 8.78064 8.78064 2.88161 -0.0 0.0 0.005043 +In 8.77487 2.92298 8.76226 -0.002427 0.00178 -0.001502 +In 2.92298 8.77487 8.76226 0.00178 -0.002427 -0.001502 +In 14.63621 11.71064 11.70069 0.001247 0.000632 -0.004114 +In 11.71064 14.63621 11.70069 0.000632 0.001247 -0.004114 +In 11.72096 11.72096 14.64602 -0.002867 -0.002867 9.7e-5 +In 14.65078 11.71811 5.82643 -0.005073 0.000315 0.003164 +In 11.71811 14.65078 5.82643 0.000315 -0.005073 0.003164 +In 14.62587 5.85526 11.69579 0.00108 0.001746 0.002526 +In 11.70093 5.86035 14.64208 0.005265 -0.005265 0.000419 +In 5.85526 14.62587 11.69579 0.001746 0.00108 0.002526 +In 5.86035 11.70093 14.64208 -0.005265 0.005265 0.000419 +In 14.63146 5.84953 5.85033 -0.002415 3.6e-5 0.000259 +In 11.72689 11.72689 2.88405 -0.002411 -0.002411 0.004492 +In 11.70602 2.93541 11.69579 -0.001746 -0.00108 0.002526 +In 5.84953 14.63146 5.85033 3.6e-5 -0.002415 0.000259 +In 5.84031 5.84031 14.64602 0.002867 0.002867 9.7e-5 +In 2.93541 11.70602 11.69579 -0.00108 -0.001746 0.002526 +In 11.71276 5.84852 2.89252 -0.001568 0.001568 0.004538 +In 11.71175 2.92981 5.85033 -3.6e-5 0.002415 0.000259 +In 5.84852 11.71276 2.89252 0.001568 -0.001568 0.004538 +In 2.92981 11.71175 5.85033 0.002415 -3.6e-5 0.000259 +In 5.85063 2.92507 11.70069 -0.000632 -0.001247 -0.004114 +In 2.92507 5.85063 11.70069 -0.001247 -0.000632 -0.004114 +In 5.83439 5.83439 2.88405 0.002411 0.002411 0.004492 +In 5.84317 2.91049 5.82643 -0.000315 0.005073 0.003164 +In 2.91049 5.84317 5.82643 0.005073 -0.000315 0.003164 +In 14.65699 14.65699 8.77047 -0.002189 -0.002189 -0.008561 +In 14.67346 8.78023 14.6632 0.004344 -0.013592 0.000147 +In 8.78023 14.67346 14.6632 -0.013592 0.004344 0.000147 +In 14.65886 8.78712 2.88949 -0.00307 0.006655 0.001101 +In 14.62323 2.93805 8.76608 0.001465 -0.001465 -0.004069 +In 8.78712 14.65886 2.88949 0.006655 -0.00307 0.001101 +In 8.78105 2.88781 14.6632 0.013592 -0.004344 0.000147 +In 2.93805 14.62323 8.76608 -0.001465 0.001465 -0.004069 +In 2.88781 8.78105 14.6632 -0.004344 0.013592 0.000147 +In 8.77416 2.90241 2.88949 -0.006655 0.00307 0.001101 +In 2.90241 8.77416 2.88949 0.00307 -0.006655 0.001101 +In 2.90428 2.90428 8.77047 0.002189 0.002189 -0.008561 +In 0.00109 11.70808 8.76908 -0.000609 -4.9e-5 -0.0021 +In 0.0 8.78064 11.69474 -0.0 0.0 -0.000974 +In 11.70808 0.00109 8.76908 -4.9e-5 -0.000609 -0.0021 +In 8.78064 0.0 11.69474 -0.0 0.0 -0.000974 +In 11.71564 8.78371 17.53954 -0.001385 -0.000856 0.003792 +In 8.78371 11.71564 17.53954 -0.000856 -0.001385 0.003792 +In 0.0 8.78064 5.83721 -0.0 0.0 0.003043 +In 17.56018 5.8532 8.76908 0.000609 4.9e-5 -0.0021 +In 8.78064 0.0 5.83721 -0.0 0.0 0.003043 +In 5.8532 17.56018 8.76908 4.9e-5 0.000609 -0.0021 +In 8.77756 5.84564 17.53954 0.000856 0.001385 0.003792 +In 5.84564 8.77756 17.53954 0.001385 0.000856 0.003792 +In 14.64097 14.64097 14.61855 -0.000771 -0.000771 0.00127 +In 14.64472 14.64472 2.91365 -0.001457 -0.001457 0.002143 +In 14.63184 2.92944 14.61634 -0.000393 0.000393 0.000877 +In 2.92944 14.63184 14.61634 0.000393 -0.000393 0.000877 +In 14.63699 2.92428 2.91851 0.001454 -0.001454 -0.000948 +In 2.92428 14.63699 2.91851 -0.001454 0.001454 -0.000948 +In 2.92031 2.92031 14.61855 0.000771 0.000771 0.00127 +In 2.91656 2.91656 2.91365 0.001457 0.001457 0.002143 +In 0.00729 14.63565 11.69289 0.000178 -0.00125 -0.001668 +In 0.00462 11.71452 14.61458 0.00133 -0.003328 0.002166 +In 14.63565 0.00729 11.69289 -0.00125 0.000178 -0.001668 +In 14.65092 11.71971 17.54943 -0.002466 -0.002126 0.004248 +In 11.71452 0.00462 14.61458 -0.003328 0.00133 0.002166 +In 11.71971 14.65092 17.54943 -0.002126 -0.002466 0.004248 +In 0.00465 14.63806 5.84402 -0.00212 0.000753 0.000763 +In 14.63806 0.00465 5.84402 0.000753 -0.00212 0.000763 +In 17.55665 5.84675 14.61458 -0.00133 0.003328 0.002166 +In 14.6416 5.84558 17.54928 0.000711 -0.000208 0.000916 +In 0.00849 11.71601 2.91856 -0.003064 0.001029 0.000875 +In 5.84675 17.55665 14.61458 0.003328 -0.00133 0.002166 +In 5.84558 14.6416 17.54928 -0.000208 0.000711 0.000916 +In 11.71601 0.00849 2.91856 0.001029 -0.003064 0.000875 +In 17.55398 2.92562 11.69289 -0.000178 0.00125 -0.001668 +In 11.7157 2.91967 17.54928 0.000208 -0.000711 0.000916 +In 17.55278 5.84527 2.91856 0.003064 -0.001029 0.000875 +In 2.92562 17.55398 11.69289 0.00125 -0.000178 -0.001668 +In 17.55662 2.92321 5.84402 0.00212 -0.000753 0.000763 +In 2.91967 11.7157 17.54928 -0.000711 0.000208 0.000916 +In 5.84527 17.55278 2.91856 -0.001029 0.003064 0.000875 +In 2.92321 17.55662 5.84402 -0.000753 0.00212 0.000763 +In 5.84156 2.91035 17.54943 0.002126 0.002466 0.004248 +In 2.91035 5.84156 17.54943 0.002466 0.002126 0.004248 +In 0.0 0.0 8.76527 -0.0 0.0 -0.005997 +In 0.0 8.78064 0.00158 -0.0 0.0 0.00108 +In 8.78064 0.0 0.00158 -0.0 0.0 0.00108 +In 0.0 0.0 14.61812 -0.0 0.0 0.001209 +In 0.00381 14.63857 17.54593 -0.001038 -0.000717 0.001707 +In 14.63857 0.00381 17.54593 -0.000717 -0.001038 0.001707 +In 0.0 0.0 2.91478 -0.0 0.0 0.000546 +In 17.55746 2.9227 17.54593 0.001038 0.000717 0.001707 +In 2.9227 17.55746 17.54593 0.000717 0.001038 0.001707 +P 8.78064 8.78064 10.63344 -0.0 0.0 0.064223 +P 10.46144 10.46144 10.41056 -0.023301 -0.023301 0.014847 +P 10.32598 7.23529 7.10914 -0.007094 0.007094 0.025316 +P 7.23529 10.32598 7.10914 0.007094 -0.007094 0.025316 +P 7.09983 7.09983 10.41056 0.023301 0.023301 0.014847 +P 13.18529 10.24178 7.2739 -0.001063 0.000487 -0.000774 +P 13.16961 7.33549 10.23208 -0.000621 -0.000389 0.003622 +P 10.24178 13.18529 7.2739 0.000487 -0.001063 -0.000774 +P 10.25314 7.30814 13.16264 -0.006667 0.006667 -0.012638 +P 7.33549 13.16961 10.23208 -0.000389 -0.000621 0.003622 +P 7.30814 10.25314 13.16264 0.006667 -0.006667 -0.012638 +P 10.2546 10.2546 4.32877 -0.000455 -0.000455 -0.000452 +P 10.22578 4.39166 10.23208 0.000389 0.000621 0.003622 +P 4.39166 10.22578 10.23208 0.000621 0.000389 0.003622 +P 7.30668 7.30668 4.32877 0.000455 0.000455 -0.000452 +P 7.3195 4.37599 7.2739 -0.000487 0.001063 -0.000774 +P 4.37599 7.3195 7.2739 0.001063 -0.000487 -0.000774 +P 13.20028 13.20028 10.23112 -0.005383 -0.005383 0.0078 +P 13.23013 10.26242 13.22896 -0.008422 0.010486 -0.008598 +P 10.26242 13.23013 13.22896 0.010486 -0.008422 -0.008598 +P 13.2111 7.30225 4.33204 -0.002363 -0.006362 0.000724 +P 13.14737 4.4139 7.32257 0.004528 -0.004528 -0.003724 +P 7.30225 13.2111 4.33204 -0.006362 -0.002363 0.000724 +P 4.4139 13.14737 7.32257 -0.004528 0.004528 -0.003724 +P 7.29885 4.33115 13.22896 -0.010486 0.008422 -0.008598 +P 4.33115 7.29885 13.22896 0.008422 -0.010486 -0.008598 +P 10.25903 4.35018 4.33204 0.006362 0.002363 0.000724 +P 4.35018 10.25903 4.33204 0.002363 0.006362 0.000724 +P 4.36099 4.36099 10.23112 0.005383 0.005383 0.0078 +P 16.09614 10.24674 10.23159 -0.000385 -0.000914 0.002078 +P 10.24674 16.09614 10.23159 -0.000914 -0.000385 0.002078 +P 10.24452 10.24452 16.08278 -5.3e-5 -5.3e-5 -0.003331 +P 16.09898 7.31839 7.30292 0.001263 -0.001613 0.000161 +P 13.17855 13.17855 4.36986 -0.000176 -0.000176 -0.001605 +P 13.1636 4.39767 13.16516 -0.00106 0.00106 -9.1e-5 +P 7.31839 16.09898 7.30292 -0.001613 0.001263 0.000161 +P 7.31675 7.31675 16.08278 5.3e-5 5.3e-5 -0.003331 +P 4.39767 13.1636 13.16516 0.00106 -0.00106 -9.1e-5 +P 10.24851 7.31276 1.43509 0.000724 -0.000724 -0.003849 +P 7.31276 10.24851 1.43509 -0.000724 0.000724 -0.003849 +P 10.24288 1.4623 7.30292 0.001613 -0.001263 0.000161 +P 7.31454 1.46513 10.23159 0.000914 0.000385 0.002078 +P 1.4623 10.24288 7.30292 -0.001263 0.001613 0.000161 +P 1.46513 7.31454 10.23159 0.000385 0.000914 0.002078 +P 4.38272 4.38272 4.36986 0.000176 0.000176 -0.001605 +P 16.10264 13.17577 7.30501 -0.00099 9.0e-5 0.001783 +P 13.17577 16.10264 7.30501 9.0e-5 -0.00099 0.001783 +P 16.09704 7.31736 13.15754 -0.002571 0.001823 0.001549 +P 13.1855 7.31217 16.09561 -0.001181 0.00335 -0.004672 +P 7.31736 16.09704 13.15754 0.001823 -0.002571 0.001549 +P 7.31217 13.1855 16.09561 0.00335 -0.001181 -0.004672 +P 16.10668 10.24683 4.3701 -0.000884 -0.002272 -0.001884 +P 16.09225 4.39409 10.23153 0.000143 -5.9e-5 0.001502 +P 10.24683 16.10668 4.3701 -0.002272 -0.000884 -0.001884 +P 10.2491 4.37577 16.09561 -0.00335 0.001181 -0.004672 +P 4.39409 16.09225 10.23153 -5.9e-5 0.000143 0.001502 +P 4.37577 10.2491 16.09561 0.001181 -0.00335 -0.004672 +P 13.18428 10.24835 1.43746 0.000157 -0.001396 -0.001719 +P 10.24835 13.18428 1.43746 -0.001396 0.000157 -0.001719 +P 13.16719 1.46903 10.23153 5.9e-5 -0.000143 0.001502 +P 10.24391 1.46423 13.15754 -0.001823 0.002571 0.001549 +P 1.46903 13.16719 10.23153 -0.000143 5.9e-5 0.001502 +P 1.46423 10.24391 13.15754 0.002571 -0.001823 0.001549 +P 7.31292 4.377 1.43746 0.001396 -0.000157 -0.001719 +P 7.31444 1.45459 4.3701 0.002272 0.000884 -0.001884 +P 4.377 7.31292 1.43746 -0.000157 0.001396 -0.001719 +P 4.3855 1.45864 7.30501 -9.0e-5 0.00099 0.001783 +P 1.45459 7.31444 4.3701 0.000884 0.002272 -0.001884 +P 1.45864 4.3855 7.30501 0.00099 -9.0e-5 0.001783 +P 16.1029 13.17848 13.15484 -0.000977 -0.000112 0.001843 +P 13.17848 16.1029 13.15484 -0.000112 -0.000977 0.001843 +P 13.1869 13.1869 16.09779 0.000942 0.000942 -0.001718 +P 16.09279 4.38643 4.38614 -0.000557 0.000635 -0.00173 +P 4.38643 16.09279 4.38614 0.000635 -0.000557 -0.00173 +P 4.37438 4.37438 16.09779 -0.000942 -0.000942 -0.001718 +P 13.18086 4.38041 1.44657 -7.0e-5 7.0e-5 -0.001142 +P 13.17484 1.46848 4.38614 -0.000635 0.000557 -0.00173 +P 4.38041 13.18086 1.44657 7.0e-5 -7.0e-5 -0.001142 +P 1.46848 13.17484 4.38614 0.000557 -0.000635 -0.00173 +P 4.38279 1.45838 13.15484 0.000112 0.000977 0.001843 +P 1.45838 4.38279 13.15484 0.000977 0.000112 0.001843 +P 16.11004 16.11004 10.23732 -0.001552 -0.001552 0.002317 +P 16.12578 10.25653 16.10382 -0.002664 0.002115 -0.002657 +P 10.25653 16.12578 16.10382 0.002115 -0.002664 -0.002657 +P 16.10565 7.3077 1.44683 0.001212 -0.001183 -0.002718 +P 16.09298 1.46829 7.31111 -0.000197 0.000197 0.001981 +P 7.3077 16.10565 1.44683 -0.001183 0.001212 -0.002718 +P 1.46829 16.09298 7.31111 0.000197 -0.000197 0.001981 +P 7.30474 1.4355 16.10382 -0.002115 0.002664 -0.002657 +P 1.4355 7.30474 16.10382 0.002664 -0.002115 -0.002657 +P 10.25358 1.45563 1.44683 0.001183 -0.001212 -0.002718 +P 1.45563 10.25358 1.44683 -0.001212 0.001183 -0.002718 +P 1.45123 1.45123 10.23732 0.001552 0.001552 0.002317 +P 16.10234 16.10234 4.38405 3.1e-5 3.1e-5 -0.00117 +P 16.09787 4.38506 16.08088 0.000387 -0.00064 0.000276 +P 16.1084 13.17964 1.45686 0.000325 0.000353 -0.001432 +P 4.38506 16.09787 16.08088 -0.00064 0.000387 0.000276 +P 13.17964 16.1084 1.45686 0.000353 0.000325 -0.001432 +P 16.0965 1.46478 13.15862 0.000648 -0.000648 0.001078 +P 13.17622 1.46341 16.08088 0.00064 -0.000387 0.000276 +P 1.46478 16.0965 13.15862 -0.000648 0.000648 0.001078 +P 1.46341 13.17622 16.08088 -0.000387 0.00064 0.000276 +P 4.38164 1.45288 1.45686 -0.000353 -0.000325 -0.001432 +P 1.45288 4.38164 1.45686 -0.000325 -0.000353 -0.001432 +P 1.45894 1.45894 4.38405 -3.1e-5 -3.1e-5 -0.00117 +P 16.10135 16.10135 16.08504 -7.7e-5 -7.7e-5 -0.000783 +P 16.0983 1.46298 1.45318 -6.3e-5 6.3e-5 -0.001012 +P 1.46298 16.0983 1.45318 6.3e-5 -6.3e-5 -0.001012 +P 1.45992 1.45992 16.08504 7.7e-5 7.7e-5 -0.000783 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96355686 stress="-6.8576 0.68419 0.0 0.68419 -6.8576 0.0 0.0 0.0 -5.63431" pbc="T T T" +In 8.78064 8.78064 8.25186 -0.0 0.0 0.008242 +In 11.76946 11.76946 8.71017 -0.000459 -0.000459 0.003469 +In 11.78356 8.79583 11.76464 -0.005682 -0.010564 0.004235 +In 8.79583 11.78356 11.76464 -0.010564 -0.005682 0.004235 +In 11.76875 8.8044 5.74103 -0.002074 0.002497 0.003049 +In 11.67599 5.88529 8.79734 0.010944 -0.010944 -0.008817 +In 8.8044 11.76875 5.74103 0.002497 -0.002074 0.003049 +In 8.76544 5.77772 11.76464 0.010564 0.005682 0.004235 +In 5.88529 11.67599 8.79734 -0.010944 0.010944 -0.008817 +In 5.77772 8.76544 11.76464 0.005682 0.010564 0.004235 +In 8.75687 5.79253 5.74103 -0.002497 0.002074 0.003049 +In 5.79253 8.75687 5.74103 0.002074 -0.002497 0.003049 +In 5.79182 5.79182 8.71017 0.000459 0.000459 0.003469 +In 14.63821 8.78652 8.76219 -0.001473 0.000411 0.000883 +In 8.78652 14.63821 8.76219 0.000411 -0.001473 0.000883 +In 8.78064 8.78064 14.61291 -0.0 0.0 0.000918 +In 8.78064 8.78064 2.88185 -0.0 0.0 0.000939 +In 8.77476 2.92307 8.76219 -0.000411 0.001473 0.000883 +In 2.92307 8.77476 8.76219 0.001473 -0.000411 0.000883 +In 14.63627 11.71067 11.70049 0.001428 0.000215 -0.001561 +In 11.71067 14.63627 11.70049 0.000215 0.001428 -0.001561 +In 11.72082 11.72082 14.64602 -0.001249 -0.001249 0.000129 +In 14.65054 11.71812 5.82659 -0.0024 7.2e-5 0.000926 +In 11.71812 14.65054 5.82659 7.2e-5 -0.0024 0.000926 +In 14.62592 5.85534 11.69591 0.000459 0.001267 0.001428 +In 11.70118 5.86009 14.6421 0.000381 -0.000381 -0.002319 +In 5.85534 14.62592 11.69591 0.001267 0.000459 0.001428 +In 5.86009 11.70118 14.6421 -0.000381 0.000381 -0.002319 +In 14.63135 5.84953 5.85034 -2.1e-5 0.00014 -0.000748 +In 11.72677 11.72677 2.88426 -0.001121 -0.001121 0.001442 +In 11.70593 2.93535 11.69591 -0.001267 -0.000459 0.001428 +In 5.84953 14.63135 5.85034 0.00014 -2.1e-5 -0.000748 +In 5.84045 5.84045 14.64602 0.001249 0.001249 0.000129 +In 2.93535 11.70593 11.69591 -0.000459 -0.001267 0.001428 +In 11.71268 5.8486 2.89274 -0.000722 0.000722 0.00107 +In 11.71174 2.92993 5.85034 -0.00014 2.1e-5 -0.000748 +In 5.8486 11.71268 2.89274 0.000722 -0.000722 0.00107 +In 2.92993 11.71174 5.85034 2.1e-5 -0.00014 -0.000748 +In 5.8506 2.92501 11.70049 -0.000215 -0.001428 -0.001561 +In 2.92501 5.8506 11.70049 -0.001428 -0.000215 -0.001561 +In 5.8345 5.8345 2.88426 0.001121 0.001121 0.001442 +In 5.84315 2.91074 5.82659 -7.2e-5 0.0024 0.000926 +In 2.91074 5.84315 5.82659 0.0024 -7.2e-5 0.000926 +In 14.65689 14.65689 8.77006 -0.002898 -0.002898 -0.002493 +In 14.67367 8.77957 14.66321 -0.000899 -0.003418 -0.003325 +In 8.77957 14.67367 14.66321 -0.003418 -0.000899 -0.003325 +In 14.65872 8.78744 2.88954 -0.002003 0.002073 0.000254 +In 14.6233 2.93798 8.76588 0.001687 -0.001687 0.000256 +In 8.78744 14.65872 2.88954 0.002073 -0.002003 0.000254 +In 8.7817 2.8876 14.66321 0.003418 0.000899 -0.003325 +In 2.93798 14.6233 8.76588 -0.001687 0.001687 0.000256 +In 2.8876 8.7817 14.66321 0.000899 0.003418 -0.003325 +In 8.77384 2.90256 2.88954 -0.002073 0.002003 0.000254 +In 2.90256 8.77384 2.88954 0.002003 -0.002073 0.000254 +In 2.90439 2.90439 8.77006 0.002898 0.002898 -0.002493 +In 0.00106 11.70807 8.76898 -0.000562 -2.8e-5 0.000262 +In -0.0 8.78064 11.69469 -0.0 0.0 0.000295 +In 11.70807 0.00106 8.76898 -2.8e-5 -0.000562 0.000262 +In 8.78064 0.0 11.69469 -0.0 0.0 0.000295 +In 11.71557 8.78367 17.53972 -0.001083 -0.00017 0.000322 +In 8.78367 11.71557 17.53972 -0.00017 -0.001083 0.000322 +In -0.0 8.78064 5.83735 -0.0 0.0 0.001621 +In 17.56021 5.8532 8.76898 0.000562 2.8e-5 0.000262 +In 8.78064 0.0 5.83735 -0.0 0.0 0.001621 +In 5.8532 17.56021 8.76898 2.8e-5 0.000562 0.000262 +In 8.7776 5.8457 17.53972 0.00017 0.001083 0.000322 +In 5.8457 8.7776 17.53972 0.001083 0.00017 0.000322 +In 14.64093 14.64093 14.61861 -0.000486 -0.000486 0.000891 +In 14.64465 14.64465 2.91375 -0.000792 -0.000792 0.000228 +In 14.63182 2.92946 14.61639 -0.000192 0.000192 0.000356 +In 2.92946 14.63182 14.61639 0.000192 -0.000192 0.000356 +In 14.63706 2.92421 2.91846 0.000826 -0.000826 -0.001468 +In 2.92421 14.63706 2.91846 -0.000826 0.000826 -0.001468 +In 2.92034 2.92034 14.61861 0.000486 0.000486 0.000891 +In 2.91663 2.91663 2.91375 0.000792 0.000792 0.000228 +In 0.0073 14.63559 11.69281 -0.00028 -0.000843 -3.5e-5 +In 0.00469 11.71436 14.61468 0.000722 -0.002003 0.001298 +In 14.63559 0.0073 11.69281 -0.000843 -0.00028 -3.5e-5 +In 14.65081 11.71961 17.54964 -0.00183 -0.000541 0.001307 +In 11.71436 0.00469 14.61468 -0.002003 0.000722 0.001298 +In 11.71961 14.65081 17.54964 -0.000541 -0.00183 0.001307 +In 0.00455 14.6381 5.84406 -0.001194 0.000118 -4.0e-5 +In 14.6381 0.00455 5.84406 0.000118 -0.001194 -4.0e-5 +In 17.55659 5.84692 14.61468 -0.000722 0.002003 0.001298 +In 14.64164 5.84557 17.54932 -0.000335 0.000569 -0.000733 +In 0.00834 11.71606 2.91861 -0.00197 0.000322 -0.000105 +In 5.84692 17.55659 14.61468 0.002003 -0.000722 0.001298 +In 5.84557 14.64164 17.54932 0.000569 -0.000335 -0.000733 +In 11.71606 0.00834 2.91861 0.000322 -0.00197 -0.000105 +In 17.55397 2.92568 11.69281 0.00028 0.000843 -3.5e-5 +In 11.71571 2.91964 17.54932 -0.000569 0.000335 -0.000733 +In 17.55293 5.84522 2.91861 0.00197 -0.000322 -0.000105 +In 2.92568 17.55397 11.69281 0.000843 0.00028 -3.5e-5 +In 17.55672 2.92318 5.84406 0.001194 -0.000118 -4.0e-5 +In 2.91964 11.71571 17.54932 0.000335 -0.000569 -0.000733 +In 5.84522 17.55293 2.91861 -0.000322 0.00197 -0.000105 +In 2.92318 17.55672 5.84406 -0.000118 0.001194 -4.0e-5 +In 5.84167 2.91047 17.54964 0.000541 0.00183 0.001307 +In 2.91047 5.84167 17.54964 0.00183 0.000541 0.001307 +In -0.0 0.0 8.76498 -0.0 0.0 -0.001043 +In -0.0 8.78064 0.00163 -0.0 0.0 -0.001433 +In 8.78064 0.0 0.00163 -0.0 0.0 -0.001433 +In -0.0 0.0 14.61817 -0.0 0.0 0.000927 +In 0.00376 14.63854 17.54602 -0.000842 -0.000108 0.000297 +In 14.63854 0.00376 17.54602 -0.000108 -0.000842 0.000297 +In -0.0 0.0 2.91481 -0.0 0.0 -0.000657 +In 17.55751 2.92274 17.54602 0.000842 0.000108 0.000297 +In 2.92274 17.55751 17.54602 0.000108 0.000842 0.000297 +P 8.78064 8.78064 10.63654 -0.0 0.0 -0.020846 +P 10.46032 10.46032 10.41128 -0.014202 -0.014202 0.000589 +P 10.32564 7.23564 7.11036 0.005114 -0.005114 0.00577 +P 7.23564 10.32564 7.11036 -0.005114 0.005114 0.00577 +P 7.10096 7.10096 10.41128 0.014202 0.014202 0.000589 +P 13.18523 10.2418 7.27386 -0.000782 0.000267 -0.000174 +P 13.16958 7.33547 10.23226 -0.001721 -0.002666 -0.000905 +P 10.2418 13.18523 7.27386 0.000267 -0.000782 -0.000174 +P 10.25281 7.30846 13.16203 -0.001508 0.001508 0.000922 +P 7.33547 13.16958 10.23226 -0.002666 -0.001721 -0.000905 +P 7.30846 10.25281 13.16203 0.001508 -0.001508 0.000922 +P 10.25457 10.25457 4.32875 -0.001238 -0.001238 0.000912 +P 10.2258 4.39169 10.23226 0.002666 0.001721 -0.000905 +P 4.39169 10.2258 10.23226 0.001721 0.002666 -0.000905 +P 7.3067 7.3067 4.32875 0.001238 0.001238 0.000912 +P 7.31947 4.37604 7.27386 -0.000267 0.000782 -0.000174 +P 4.37604 7.31947 7.27386 0.000782 -0.000267 -0.000174 +P 13.20002 13.20002 10.2315 -0.00236 -0.00236 0.002083 +P 13.22972 10.26293 13.22855 -0.003184 0.001508 -0.004332 +P 10.26293 13.22972 13.22855 0.001508 -0.003184 -0.004332 +P 13.21098 7.30194 4.33208 -0.003312 -0.000625 0.002766 +P 13.14759 4.41368 7.32239 0.005336 -0.005336 -0.006394 +P 7.30194 13.21098 4.33208 -0.000625 -0.003312 0.002766 +P 4.41368 13.14759 7.32239 -0.005336 0.005336 -0.006394 +P 7.29834 4.33156 13.22855 -0.001508 0.003184 -0.004332 +P 4.33156 7.29834 13.22855 0.003184 -0.001508 -0.004332 +P 10.25933 4.35029 4.33208 0.000625 0.003312 0.002766 +P 4.35029 10.25933 4.33208 0.003312 0.000625 0.002766 +P 4.36125 4.36125 10.2315 0.00236 0.00236 0.002083 +P 16.09612 10.24669 10.2317 0.000317 -0.000326 -0.000213 +P 10.24669 16.09612 10.2317 -0.000326 0.000317 -0.000213 +P 10.24452 10.24452 16.08262 -0.000538 -0.000538 -0.000145 +P 16.09904 7.31832 7.30293 -0.000341 -0.000878 -5.8e-5 +P 13.17854 13.17854 4.36979 -0.000882 -0.000882 -0.000385 +P 13.16355 4.39772 13.16516 0.0005 -0.0005 -0.000555 +P 7.31832 16.09904 7.30293 -0.000878 -0.000341 -5.8e-5 +P 7.31676 7.31676 16.08262 0.000538 0.000538 -0.000145 +P 4.39772 13.16355 13.16516 -0.0005 0.0005 -0.000555 +P 10.24855 7.31273 1.4349 3.7e-5 -3.7e-5 0.000194 +P 7.31273 10.24855 1.4349 -3.7e-5 3.7e-5 0.000194 +P 10.24296 1.46224 7.30293 0.000878 0.000341 -5.8e-5 +P 7.31458 1.46515 10.2317 0.000326 -0.000317 -0.000213 +P 1.46224 10.24296 7.30293 0.000341 0.000878 -5.8e-5 +P 1.46515 7.31458 10.2317 -0.000317 0.000326 -0.000213 +P 4.38273 4.38273 4.36979 0.000882 0.000882 -0.000385 +P 16.10259 13.17578 7.3051 -0.000813 -0.00098 -0.000198 +P 13.17578 16.10259 7.3051 -0.00098 -0.000813 -0.000198 +P 16.09692 7.31745 13.15762 0.00059 3.0e-6 -0.000446 +P 13.18544 7.31234 16.09538 -0.001277 0.000669 -0.000837 +P 7.31745 16.09692 13.15762 3.0e-6 0.00059 -0.000446 +P 7.31234 13.18544 16.09538 0.000669 -0.001277 -0.000837 +P 16.10664 10.24672 4.37 -0.00131 -0.00046 0.000966 +P 16.09225 4.39408 10.2316 -0.000515 0.000459 -0.000105 +P 10.24672 16.10664 4.37 -0.00046 -0.00131 0.000966 +P 10.24894 4.37583 16.09538 -0.000669 0.001277 -0.000837 +P 4.39408 16.09225 10.2316 0.000459 -0.000515 -0.000105 +P 4.37583 10.24894 16.09538 0.001277 -0.000669 -0.000837 +P 13.18428 10.24829 1.43738 -0.002244 -0.000459 0.000352 +P 10.24829 13.18428 1.43738 -0.000459 -0.002244 0.000352 +P 13.16719 1.46902 10.2316 -0.000459 0.000515 -0.000105 +P 10.24382 1.46436 13.15762 -3.0e-6 -0.00059 -0.000446 +P 1.46902 13.16719 10.2316 0.000515 -0.000459 -0.000105 +P 1.46436 10.24382 13.15762 -0.00059 -3.0e-6 -0.000446 +P 7.31299 4.37699 1.43738 0.000459 0.002244 0.000352 +P 7.31455 1.45463 4.37 0.00046 0.00131 0.000966 +P 4.37699 7.31299 1.43738 0.002244 0.000459 0.000352 +P 4.3855 1.45868 7.3051 0.00098 0.000813 -0.000198 +P 1.45463 7.31455 4.37 0.00131 0.00046 0.000966 +P 1.45868 4.3855 7.3051 0.000813 0.00098 -0.000198 +P 16.10285 13.17848 13.15493 4.9e-5 -0.000762 0.000926 +P 13.17848 16.10285 13.15493 -0.000762 4.9e-5 0.000926 +P 13.18694 13.18694 16.09771 -0.000511 -0.000511 0.000493 +P 16.09277 4.38646 4.38606 -3.1e-5 0.0002 -0.000197 +P 4.38646 16.09277 4.38606 0.0002 -3.1e-5 -0.000197 +P 4.37433 4.37433 16.09771 0.000511 0.000511 0.000493 +P 13.18086 4.38042 1.44652 -0.000682 0.000682 0.000355 +P 13.17481 1.46851 4.38606 -0.0002 3.1e-5 -0.000197 +P 4.38042 13.18086 1.44652 0.000682 -0.000682 0.000355 +P 1.46851 13.17481 4.38606 3.1e-5 -0.0002 -0.000197 +P 4.3828 1.45843 13.15493 0.000762 -4.9e-5 0.000926 +P 1.45843 4.3828 13.15493 -4.9e-5 0.000762 0.000926 +P 16.10997 16.10997 10.23744 -0.001591 -0.001591 -0.001076 +P 16.12565 10.25664 16.10369 -0.002675 -0.00037 -0.001003 +P 10.25664 16.12565 16.10369 -0.00037 -0.002675 -0.001003 +P 16.10571 7.30764 1.4467 -0.000122 4.6e-5 0.000576 +P 16.09297 1.4683 7.31121 -8.5e-5 8.5e-5 -0.000514 +P 7.30764 16.10571 1.4467 4.6e-5 -0.000122 0.000576 +P 1.4683 16.09297 7.31121 8.5e-5 -8.5e-5 -0.000514 +P 7.30464 1.43563 16.10369 0.00037 0.002675 -0.001003 +P 1.43563 7.30464 16.10369 0.002675 0.00037 -0.001003 +P 10.25363 1.45557 1.4467 -4.6e-5 0.000122 0.000576 +P 1.45557 10.25363 1.4467 0.000122 -4.6e-5 0.000576 +P 1.45131 1.45131 10.23744 0.001591 0.001591 -0.001076 +P 16.10234 16.10234 4.38399 -0.000168 -0.000168 -0.000476 +P 16.09788 4.38503 16.08089 0.000315 -0.000332 0.000479 +P 16.10841 13.17965 1.4568 -0.000833 0.000156 7.4e-5 +P 4.38503 16.09788 16.08089 -0.000332 0.000315 0.000479 +P 13.17965 16.10841 1.4568 0.000156 -0.000833 7.4e-5 +P 16.09653 1.46475 13.15867 0.000199 -0.000199 0.000193 +P 13.17625 1.46339 16.08089 0.000332 -0.000315 0.000479 +P 1.46475 16.09653 13.15867 -0.000199 0.000199 0.000193 +P 1.46339 13.17625 16.08089 -0.000315 0.000332 0.000479 +P 4.38162 1.45286 1.4568 -0.000156 0.000833 7.4e-5 +P 1.45286 4.38162 1.4568 0.000833 -0.000156 7.4e-5 +P 1.45893 1.45893 4.38399 0.000168 0.000168 -0.000476 +P 16.10135 16.10135 16.08501 -0.000171 -0.000171 0.00026 +P 16.0983 1.46298 1.45313 0.000402 -0.000402 -0.000467 +P 1.46298 16.0983 1.45313 -0.000402 0.000402 -0.000467 +P 1.45993 1.45993 16.08501 0.000171 0.000171 0.00026 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96355417 stress="-6.85589 0.68329 0.0 0.68329 -6.85589 0.0 0.0 0.0 -5.63911" pbc="T T T" +In 8.78064 8.78064 8.25132 -0.0 0.0 0.020362 +In 11.76949 11.76949 8.71013 -0.00154 -0.00154 0.004984 +In 11.7835 8.79575 11.76468 -0.005011 -0.009633 0.003731 +In 8.79575 11.7835 11.76468 -0.009633 -0.005011 0.003731 +In 11.76873 8.80444 5.74106 -0.001822 0.001417 0.002558 +In 11.67605 5.88523 8.79721 0.010702 -0.010702 -0.006907 +In 8.80444 11.76873 5.74106 0.001417 -0.001822 0.002558 +In 8.76553 5.77778 11.76468 0.009633 0.005011 0.003731 +In 5.88523 11.67605 8.79721 -0.010702 0.010702 -0.006907 +In 5.77778 8.76553 11.76468 0.005011 0.009633 0.003731 +In 8.75683 5.79254 5.74106 -0.001417 0.001822 0.002558 +In 5.79254 8.75683 5.74106 0.001822 -0.001417 0.002558 +In 5.79178 5.79178 8.71013 0.00154 0.00154 0.004984 +In 14.6382 8.78653 8.76218 -0.001344 9.3e-5 0.001243 +In 8.78653 14.6382 8.76218 9.3e-5 -0.001344 0.001243 +In 8.78064 8.78064 14.61292 -0.0 0.0 0.000659 +In 8.78064 8.78064 2.88188 -0.0 0.0 0.000125 +In 8.77474 2.92308 8.76218 -9.3e-5 0.001344 0.001243 +In 2.92308 8.77474 8.76218 0.001344 -9.3e-5 0.001243 +In 14.63628 11.71067 11.70046 0.001385 0.000147 -0.000991 +In 11.71067 14.63628 11.70046 0.000147 0.001385 -0.000991 +In 11.72081 11.72081 14.64602 -0.000885 -0.000885 0.000144 +In 14.65051 11.71812 5.8266 -0.001909 4.2e-5 0.000565 +In 11.71812 14.65051 5.8266 4.2e-5 -0.001909 0.000565 +In 14.62593 5.85535 11.69592 0.000289 0.001085 0.001154 +In 11.70121 5.86007 14.6421 -0.000296 0.000296 -0.002615 +In 5.85535 14.62593 11.69592 0.001085 0.000289 0.001154 +In 5.86007 11.70121 14.6421 0.000296 -0.000296 -0.002615 +In 14.63133 5.84953 5.85034 0.000416 0.000131 -0.000878 +In 11.72676 11.72676 2.88429 -0.000815 -0.000815 0.000815 +In 11.70592 2.93535 11.69592 -0.001085 -0.000289 0.001154 +In 5.84953 14.63133 5.85034 0.000131 0.000416 -0.000878 +In 5.84047 5.84047 14.64602 0.000885 0.000885 0.000144 +In 2.93535 11.70592 11.69592 -0.000289 -0.001085 0.001154 +In 11.71267 5.8486 2.89276 -0.000586 0.000586 0.000619 +In 11.71174 2.92994 5.85034 -0.000131 -0.000416 -0.000878 +In 5.8486 11.71267 2.89276 0.000586 -0.000586 0.000619 +In 2.92994 11.71174 5.85034 -0.000416 -0.000131 -0.000878 +In 5.8506 2.925 11.70046 -0.000147 -0.001385 -0.000991 +In 2.925 5.8506 11.70046 -0.001385 -0.000147 -0.000991 +In 5.83451 5.83451 2.88429 0.000815 0.000815 0.000815 +In 5.84315 2.91077 5.8266 -4.2e-5 0.001909 0.000565 +In 2.91077 5.84315 5.8266 0.001909 -4.2e-5 0.000565 +In 14.65687 14.65687 8.77001 -0.002909 -0.002909 -0.001581 +In 14.6737 8.7795 14.66321 -0.001537 -0.002071 -0.003672 +In 8.7795 14.6737 14.66321 -0.002071 -0.001537 -0.003672 +In 14.6587 8.78747 2.88955 -0.001833 0.001471 0.00016 +In 14.6233 2.93797 8.76586 0.001689 -0.001689 0.000805 +In 8.78747 14.6587 2.88955 0.001471 -0.001833 0.00016 +In 8.78178 2.88758 14.66321 0.002071 0.001537 -0.003672 +In 2.93797 14.6233 8.76586 -0.001689 0.001689 0.000805 +In 2.88758 8.78178 14.66321 0.001537 0.002071 -0.003672 +In 8.7738 2.90258 2.88955 -0.001471 0.001833 0.00016 +In 2.90258 8.7738 2.88955 0.001833 -0.001471 0.00016 +In 2.9044 2.9044 8.77001 0.002909 0.002909 -0.001581 +In 0.00106 11.70807 8.76897 -0.00054 -1.7e-5 0.000621 +In -0.0 8.78064 11.69469 -0.0 0.0 0.000474 +In 11.70807 0.00106 8.76897 -1.7e-5 -0.00054 0.000621 +In 8.78064 0.0 11.69469 -0.0 0.0 0.000474 +In 11.71556 8.78367 17.53974 -0.001009 -7.3e-5 -0.000136 +In 8.78367 11.71556 17.53974 -7.3e-5 -0.001009 -0.000136 +In -0.0 8.78064 5.83737 -0.0 0.0 0.001254 +In 17.56022 5.8532 8.76897 0.00054 1.7e-5 0.000621 +In 8.78064 0.0 5.83737 -0.0 0.0 0.001254 +In 5.8532 17.56022 8.76897 1.7e-5 0.00054 0.000621 +In 8.77761 5.84571 17.53974 7.3e-5 0.001009 -0.000136 +In 5.84571 8.77761 17.53974 0.001009 7.3e-5 -0.000136 +In 14.64093 14.64093 14.61861 -0.000369 -0.000369 0.000719 +In 14.64464 14.64464 2.91376 -0.000628 -0.000628 -8.0e-5 +In 14.63182 2.92946 14.61639 -0.000139 0.000139 0.000216 +In 2.92946 14.63182 14.61639 0.000139 -0.000139 0.000216 +In 14.63707 2.9242 2.91846 0.000748 -0.000748 -0.001498 +In 2.9242 14.63707 2.91846 -0.000748 0.000748 -0.001498 +In 2.92035 2.92035 14.61861 0.000369 0.000369 0.000719 +In 2.91663 2.91663 2.91376 0.000628 0.000628 -8.0e-5 +In 0.0073 14.63558 11.6928 -0.000339 -0.000718 0.000285 +In 0.00469 11.71434 14.6147 0.000611 -0.001704 0.001137 +In 14.63558 0.0073 11.6928 -0.000718 -0.000339 0.000285 +In 14.65079 11.7196 17.54966 -0.001685 -0.000312 0.000897 +In 11.71434 0.00469 14.6147 -0.001704 0.000611 0.001137 +In 11.7196 14.65079 17.54966 -0.000312 -0.001685 0.000897 +In 0.00454 14.6381 5.84406 -0.000911 -5.0e-6 -0.000178 +In 14.6381 0.00454 5.84406 -5.0e-6 -0.000911 -0.000178 +In 17.55658 5.84693 14.6147 -0.000611 0.001704 0.001137 +In 14.64164 5.84557 17.54933 -0.000452 0.00065 -0.000934 +In 0.00833 11.71606 2.91861 -0.001867 0.000244 -0.000188 +In 5.84693 17.55658 14.6147 0.001704 -0.000611 0.001137 +In 5.84557 14.64164 17.54933 0.00065 -0.000452 -0.000934 +In 11.71606 0.00833 2.91861 0.000244 -0.001867 -0.000188 +In 17.55397 2.92569 11.6928 0.000339 0.000718 0.000285 +In 11.71571 2.91963 17.54933 -0.00065 0.000452 -0.000934 +In 17.55295 5.84521 2.91861 0.001867 -0.000244 -0.000188 +In 2.92569 17.55397 11.6928 0.000718 0.000339 0.000285 +In 17.55674 2.92317 5.84406 0.000911 5.0e-6 -0.000178 +In 2.91963 11.71571 17.54933 0.000452 -0.00065 -0.000934 +In 5.84521 17.55295 2.91861 -0.000244 0.001867 -0.000188 +In 2.92317 17.55674 5.84406 5.0e-6 0.000911 -0.000178 +In 5.84168 2.91048 17.54966 0.000312 0.001685 0.000897 +In 2.91048 5.84168 17.54966 0.001685 0.000312 0.000897 +In -0.0 0.0 8.76495 -0.0 0.0 -0.000314 +In -0.0 8.78064 0.00163 -0.0 0.0 -0.001751 +In 8.78064 0.0 0.00163 -0.0 0.0 -0.001751 +In -0.0 0.0 14.61818 -0.0 0.0 0.000788 +In 0.00376 14.63853 17.54602 -0.000766 -1.0e-5 8.4e-5 +In 14.63853 0.00376 17.54602 -1.0e-5 -0.000766 8.4e-5 +In -0.0 0.0 2.91481 -0.0 0.0 -0.000806 +In 17.55752 2.92274 17.54602 0.000766 1.0e-5 8.4e-5 +In 2.92274 17.55752 17.54602 1.0e-5 0.000766 8.4e-5 +P 8.78064 8.78064 10.63688 -0.0 0.0 -0.029979 +P 10.46019 10.46019 10.41136 -0.013126 -0.013126 -0.000945 +P 10.3256 7.23567 7.11049 0.006429 -0.006429 0.003606 +P 7.23567 10.3256 7.11049 -0.006429 0.006429 0.003606 +P 7.10108 7.10108 10.41136 0.013126 0.013126 -0.000945 +P 13.18523 10.2418 7.27386 -0.000757 0.000277 -8.8e-5 +P 13.16958 7.33547 10.23228 -0.001839 -0.002915 -0.001376 +P 10.2418 13.18523 7.27386 0.000277 -0.000757 -8.8e-5 +P 10.25278 7.3085 13.16197 -0.000969 0.000969 0.002337 +P 7.33547 13.16958 10.23228 -0.002915 -0.001839 -0.001376 +P 7.3085 10.25278 13.16197 0.000969 -0.000969 0.002337 +P 10.25457 10.25457 4.32875 -0.001314 -0.001314 0.0011 +P 10.2258 4.3917 10.23228 0.002915 0.001839 -0.001376 +P 4.3917 10.2258 10.23228 0.001839 0.002915 -0.001376 +P 7.3067 7.3067 4.32875 0.001314 0.001314 0.0011 +P 7.31947 4.37605 7.27386 -0.000277 0.000757 -8.8e-5 +P 4.37605 7.31947 7.27386 0.000757 -0.000277 -8.8e-5 +P 13.2 13.2 10.23154 -0.002025 -0.002025 0.001435 +P 13.22967 10.26299 13.2285 -0.002627 0.0005 -0.003834 +P 10.26299 13.22967 13.2285 0.0005 -0.002627 -0.003834 +P 13.21097 7.30191 4.33208 -0.003427 -2.3e-5 0.003012 +P 13.14762 4.41366 7.32237 0.005396 -0.005396 -0.006658 +P 7.30191 13.21097 4.33208 -2.3e-5 -0.003427 0.003012 +P 4.41366 13.14762 7.32237 -0.005396 0.005396 -0.006658 +P 7.29829 4.3316 13.2285 -0.0005 0.002627 -0.003834 +P 4.3316 7.29829 13.2285 0.002627 -0.0005 -0.003834 +P 10.25937 4.35031 4.33208 2.3e-5 0.003427 0.003012 +P 4.35031 10.25937 4.33208 0.003427 2.3e-5 0.003012 +P 4.36128 4.36128 10.23154 0.002025 0.002025 0.001435 +P 16.09612 10.24669 10.23171 0.000388 -0.000254 -0.000444 +P 10.24669 16.09612 10.23171 -0.000254 0.000388 -0.000444 +P 10.24452 10.24452 16.0826 -0.000588 -0.000588 0.000209 +P 16.09905 7.31831 7.30293 -0.000507 -0.000795 -6.2e-5 +P 13.17854 13.17854 4.36978 -0.000963 -0.000963 -0.000213 +P 13.16355 4.39773 13.16516 0.00066 -0.00066 -0.000565 +P 7.31831 16.09905 7.30293 -0.000795 -0.000507 -6.2e-5 +P 7.31676 7.31676 16.0826 0.000588 0.000588 0.000209 +P 4.39773 13.16355 13.16516 -0.00066 0.00066 -0.000565 +P 10.24855 7.31272 1.43488 -3.5e-5 3.5e-5 0.000648 +P 7.31272 10.24855 1.43488 3.5e-5 -3.5e-5 0.000648 +P 10.24297 1.46223 7.30293 0.000795 0.000507 -6.2e-5 +P 7.31459 1.46515 10.23171 0.000254 -0.000388 -0.000444 +P 1.46223 10.24297 7.30293 0.000507 0.000795 -6.2e-5 +P 1.46515 7.31459 10.23171 -0.000388 0.000254 -0.000444 +P 4.38273 4.38273 4.36978 0.000963 0.000963 -0.000213 +P 16.10259 13.17578 7.30511 -0.00081 -0.001088 -0.00039 +P 13.17578 16.10259 7.30511 -0.001088 -0.00081 -0.00039 +P 16.0969 7.31746 13.15763 0.000916 -0.000198 -0.000622 +P 13.18544 7.31235 16.09536 -0.001273 0.000366 -0.00042 +P 7.31746 16.0969 13.15763 -0.000198 0.000916 -0.000622 +P 7.31235 13.18544 16.09536 0.000366 -0.001273 -0.00042 +P 16.10664 10.24671 4.36999 -0.001375 -0.000262 0.001281 +P 16.09225 4.39408 10.23161 -0.000573 0.000512 -0.000257 +P 10.24671 16.10664 4.36999 -0.000262 -0.001375 0.001281 +P 10.24892 4.37584 16.09536 -0.000366 0.001273 -0.00042 +P 4.39408 16.09225 10.23161 0.000512 -0.000573 -0.000257 +P 4.37584 10.24892 16.09536 0.001273 -0.000366 -0.00042 +P 13.18429 10.24828 1.43737 -0.002495 -0.000359 0.000603 +P 10.24828 13.18429 1.43737 -0.000359 -0.002495 0.000603 +P 13.16719 1.46902 10.23161 -0.000512 0.000573 -0.000257 +P 10.24381 1.46437 13.15763 0.000198 -0.000916 -0.000622 +P 1.46902 13.16719 10.23161 0.000573 -0.000512 -0.000257 +P 1.46437 10.24381 13.15763 -0.000916 0.000198 -0.000622 +P 7.313 4.37699 1.43737 0.000359 0.002495 0.000603 +P 7.31456 1.45464 4.36999 0.000262 0.001375 0.001281 +P 4.37699 7.313 1.43737 0.002495 0.000359 0.000603 +P 4.3855 1.45869 7.30511 0.001088 0.00081 -0.00039 +P 1.45464 7.31456 4.36999 0.001375 0.000262 0.001281 +P 1.45869 4.3855 7.30511 0.00081 0.001088 -0.00039 +P 16.10284 13.17848 13.15494 0.000159 -0.000832 0.000828 +P 13.17848 16.10284 13.15494 -0.000832 0.000159 0.000828 +P 13.18695 13.18695 16.0977 -0.000671 -0.000671 0.000762 +P 16.09276 4.38647 4.38605 2.9e-5 0.000146 -1.3e-5 +P 4.38647 16.09276 4.38605 0.000146 2.9e-5 -1.3e-5 +P 4.37433 4.37433 16.0977 0.000671 0.000671 0.000762 +P 13.18086 4.38042 1.44651 -0.000741 0.000741 0.000526 +P 13.17481 1.46851 4.38605 -0.000146 -2.9e-5 -1.3e-5 +P 4.38042 13.18086 1.44651 0.000741 -0.000741 0.000526 +P 1.46851 13.17481 4.38605 -2.9e-5 -0.000146 -1.3e-5 +P 4.3828 1.45843 13.15494 0.000832 -0.000159 0.000828 +P 1.45843 4.3828 13.15494 -0.000159 0.000832 0.000828 +P 16.10996 16.10996 10.23745 -0.001593 -0.001593 -0.001431 +P 16.12563 10.25665 16.10368 -0.00265 -0.00066 -0.000799 +P 10.25665 16.12563 16.10368 -0.00066 -0.00265 -0.000799 +P 16.10571 7.30763 1.44668 -0.000261 0.000178 0.000929 +P 16.09297 1.4683 7.31122 -6.8e-5 6.8e-5 -0.000763 +P 7.30763 16.10571 1.44668 0.000178 -0.000261 0.000929 +P 1.4683 16.09297 7.31122 6.8e-5 -6.8e-5 -0.000763 +P 7.30463 1.43564 16.10368 0.00066 0.00265 -0.000799 +P 1.43564 7.30463 16.10368 0.00265 0.00066 -0.000799 +P 10.25364 1.45556 1.44668 -0.000178 0.000261 0.000929 +P 1.45556 10.25364 1.44668 0.000261 -0.000178 0.000929 +P 1.45132 1.45132 10.23745 0.001593 0.001593 -0.001431 +P 16.10234 16.10234 4.38399 -0.000191 -0.000191 -0.000367 +P 16.09789 4.38502 16.08089 0.000301 -0.000288 0.000518 +P 16.10841 13.17966 1.45679 -0.000958 0.000132 0.000262 +P 4.38502 16.09789 16.08089 -0.000288 0.000301 0.000518 +P 13.17966 16.10841 1.45679 0.000132 -0.000958 0.000262 +P 16.09653 1.46474 13.15868 0.000145 -0.000145 0.000118 +P 13.17625 1.46339 16.08089 0.000288 -0.000301 0.000518 +P 1.46474 16.09653 13.15868 -0.000145 0.000145 0.000118 +P 1.46339 13.17625 16.08089 -0.000301 0.000288 0.000518 +P 4.38162 1.45286 1.45679 -0.000132 0.000958 0.000262 +P 1.45286 4.38162 1.45679 0.000958 -0.000132 0.000262 +P 1.45893 1.45893 4.38399 0.000191 0.000191 -0.000367 +P 16.10135 16.10135 16.085 -0.000183 -0.000183 0.000395 +P 16.0983 1.46298 1.45313 0.000451 -0.000451 -0.000385 +P 1.46298 16.0983 1.45313 -0.000451 0.000451 -0.000385 +P 1.45993 1.45993 16.085 0.000183 0.000183 0.000395 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96372747 stress="-6.85469 0.68913 0.0 0.68913 -6.85469 0.0 0.0 0.0 -5.63267" pbc="T T T" +In 8.78064 8.78064 8.25151 0.0 0.0 0.007251 +In 11.76948 11.76948 8.71031 -0.004407 -0.004407 0.007585 +In 11.78317 8.79515 11.76492 -0.003053 -0.006472 0.001913 +In 8.79515 11.78317 11.76492 -0.006472 -0.003053 0.001913 +In 11.76861 8.80457 5.74123 -0.002398 -0.000376 0.003021 +In 11.67667 5.88461 8.79668 0.009963 -0.009963 -0.003901 +In 8.80457 11.76861 5.74123 -0.000376 -0.002398 0.003021 +In 8.76613 5.77811 11.76492 0.006472 0.003053 0.001913 +In 5.88461 11.67667 8.79668 -0.009963 0.009963 -0.003901 +In 5.77811 8.76613 11.76492 0.003053 0.006472 0.001913 +In 8.7567 5.79266 5.74123 0.000376 0.002398 0.003021 +In 5.79266 8.7567 5.74123 0.002398 0.000376 0.003021 +In 5.7918 5.7918 8.71031 0.004407 0.004407 0.007585 +In 14.63812 8.78656 8.76223 -0.00148 -0.000464 0.00128 +In 8.78656 14.63812 8.76223 -0.000464 -0.00148 0.00128 +In 8.78064 8.78064 14.61297 0.0 0.0 0.001457 +In 8.78064 8.78064 2.88193 0.0 0.0 -0.000457 +In 8.77472 2.92316 8.76223 0.000464 0.00148 0.00128 +In 2.92316 8.77472 8.76223 0.00148 0.000464 0.00128 +In 14.63635 11.71069 11.70038 0.001347 -1.9e-5 -0.000472 +In 11.71069 14.63635 11.70038 -1.9e-5 0.001347 -0.000472 +In 11.72074 11.72074 14.64603 -0.000488 -0.000488 -0.00023 +In 14.65038 11.71813 5.82666 -0.001468 -0.000215 0.000176 +In 11.71813 14.65038 5.82666 -0.000215 -0.001468 0.000176 +In 14.62595 5.85542 11.696 0.000143 0.000957 0.000308 +In 11.70124 5.86004 14.64198 -0.00037 0.00037 -0.002197 +In 5.85542 14.62595 11.696 0.000957 0.000143 0.000308 +In 5.86004 11.70124 14.64198 0.00037 -0.00037 -0.002197 +In 14.63134 5.84954 5.8503 0.001233 0.000718 -0.001928 +In 11.7267 11.7267 2.88436 -0.001065 -0.001065 0.000893 +In 11.70586 2.93533 11.696 -0.000957 -0.000143 0.000308 +In 5.84954 14.63134 5.8503 0.000718 0.001233 -0.001928 +In 5.84053 5.84053 14.64603 0.000488 0.000488 -0.00023 +In 2.93533 11.70586 11.696 -0.000143 -0.000957 0.000308 +In 11.71263 5.84864 2.89283 -0.000382 0.000382 0.000526 +In 11.71174 2.92994 5.8503 -0.000718 -0.001233 -0.001928 +In 5.84864 11.71263 2.89283 0.000382 -0.000382 0.000526 +In 2.92994 11.71174 5.8503 -0.001233 -0.000718 -0.001928 +In 5.85059 2.92492 11.70038 1.9e-5 -0.001347 -0.000472 +In 2.92492 5.85059 11.70038 -0.001347 1.9e-5 -0.000472 +In 5.83457 5.83457 2.88436 0.001065 0.001065 0.000893 +In 5.84315 2.9109 5.82666 0.000215 0.001468 0.000176 +In 2.9109 5.84315 5.82666 0.001468 0.000215 0.000176 +In 14.65671 14.65671 8.76987 -0.002985 -0.002985 -0.000267 +In 14.67366 8.77929 14.66303 -0.002918 0.000402 -0.004337 +In 8.77929 14.67366 14.66303 0.000402 -0.002918 -0.004337 +In 14.65858 8.7876 2.88957 -0.002063 -0.000265 0.000785 +In 14.6234 2.93788 8.76587 0.001935 -0.001935 0.001286 +In 8.7876 14.65858 2.88957 -0.000265 -0.002063 0.000785 +In 8.78198 2.88762 14.66303 -0.000402 0.002918 -0.004337 +In 2.93788 14.6234 8.76587 -0.001935 0.001935 0.001286 +In 2.88762 8.78198 14.66303 0.002918 -0.000402 -0.004337 +In 8.77368 2.90269 2.88957 0.000265 0.002063 0.000785 +In 2.90269 8.77368 2.88957 0.002063 0.000265 0.000785 +In 2.90456 2.90456 8.76987 0.002985 0.002985 -0.000267 +In 0.00103 11.70807 8.76898 -0.00028 3.5e-5 0.000591 +In -0.0 8.78064 11.6947 0.0 0.0 6.5e-5 +In 11.70807 0.00103 8.76898 3.5e-5 -0.00028 0.000591 +In 8.78064 0.0 11.6947 0.0 0.0 6.5e-5 +In 11.7155 8.78366 17.53976 -0.001079 -0.000224 -0.000502 +In 8.78366 11.7155 17.53976 -0.000224 -0.001079 -0.000502 +In -0.0 8.78064 5.83745 0.0 0.0 0.000895 +In 17.56025 5.8532 8.76898 0.00028 -3.5e-5 0.000591 +In 8.78064 0.0 5.83745 0.0 0.0 0.000895 +In 5.8532 17.56025 8.76898 -3.5e-5 0.00028 0.000591 +In 8.77762 5.84577 17.53976 0.000224 0.001079 -0.000502 +In 5.84577 8.77762 17.53976 0.001079 0.000224 -0.000502 +In 14.6409 14.6409 14.61866 -0.000452 -0.000452 0.000517 +In 14.6446 14.6446 2.91378 -0.000607 -0.000607 -4.5e-5 +In 14.63181 2.92947 14.61641 0.00015 -0.00015 0.000285 +In 2.92947 14.63181 14.61641 -0.00015 0.00015 0.000285 +In 14.63712 2.92415 2.91838 0.00042 -0.00042 -0.001267 +In 2.92415 14.63712 2.91838 -0.00042 0.00042 -0.001267 +In 2.92037 2.92037 14.61866 0.000452 0.000452 0.000517 +In 2.91668 2.91668 2.91378 0.000607 0.000607 -4.5e-5 +In 0.00729 14.63554 11.69281 -0.000581 -0.000504 0.000253 +In 0.00473 11.71423 14.61477 5.0e-6 -0.001254 0.001296 +In 14.63554 0.00729 11.69281 -0.000504 -0.000581 0.000253 +In 14.65069 11.71957 17.54974 -0.001557 -0.000346 0.000504 +In 11.71423 0.00473 14.61477 -0.001254 5.0e-6 0.001296 +In 11.71957 14.65069 17.54974 -0.000346 -0.001557 0.000504 +In 0.00448 14.63811 5.84406 -0.000625 -0.000345 -0.000297 +In 14.63811 0.00448 5.84406 -0.000345 -0.000625 -0.000297 +In 17.55654 5.84704 14.61477 -5.0e-6 0.001254 0.001296 +In 14.64163 5.8456 17.54929 -0.000581 0.000724 -0.000685 +In 0.00821 11.71608 2.91861 -0.001555 -0.000138 5.5e-5 +In 5.84704 17.55654 14.61477 0.001254 -5.0e-6 0.001296 +In 5.8456 14.64163 17.54929 0.000724 -0.000581 -0.000685 +In 11.71608 0.00821 2.91861 -0.000138 -0.001555 5.5e-5 +In 17.55399 2.92574 11.69281 0.000581 0.000504 0.000253 +In 11.71568 2.91965 17.54929 -0.000724 0.000581 -0.000685 +In 17.55306 5.84519 2.91861 0.001555 0.000138 5.5e-5 +In 2.92574 17.55399 11.69281 0.000504 0.000581 0.000253 +In 17.5568 2.92317 5.84406 0.000625 0.000345 -0.000297 +In 2.91965 11.71568 17.54929 0.000581 -0.000724 -0.000685 +In 5.84519 17.55306 2.91861 0.000138 0.001555 5.5e-5 +In 2.92317 17.5568 5.84406 0.000345 0.000625 -0.000297 +In 5.84171 2.91058 17.54974 0.000346 0.001557 0.000504 +In 2.91058 5.84171 17.54974 0.001557 0.000346 0.000504 +In -0.0 0.0 8.76489 0.0 0.0 0.000495 +In -0.0 8.78064 0.00156 0.0 0.0 -0.001923 +In 8.78064 0.0 0.00156 0.0 0.0 -0.001923 +In -0.0 0.0 14.61823 0.0 0.0 0.000593 +In 0.00371 14.63853 17.54604 -0.000785 0.0 1.8e-5 +In 14.63853 0.00371 17.54604 0.0 -0.000785 1.8e-5 +In -0.0 0.0 2.91478 0.0 0.0 -0.000662 +In 17.55756 2.92275 17.54604 0.000785 -0.0 1.8e-5 +In 2.92275 17.55756 17.54604 -0.0 0.000785 1.8e-5 +P 8.78064 8.78064 10.63591 0.0 0.0 -0.015051 +P 10.45936 10.45936 10.41143 -0.006554 -0.006554 -0.003269 +P 10.32586 7.23541 7.11087 0.003899 -0.003899 0.001061 +P 7.23541 10.32586 7.11087 -0.003899 0.003899 0.001061 +P 7.10191 7.10191 10.41143 0.006554 0.006554 -0.003269 +P 13.18518 10.24182 7.27385 -0.000845 0.000616 0.001028 +P 13.16948 7.33532 10.23224 -0.001585 -0.003178 -0.001631 +P 10.24182 13.18518 7.27385 0.000616 -0.000845 0.001028 +P 10.25268 7.3086 13.16198 -0.000197 0.000197 0.005707 +P 7.33532 13.16948 10.23224 -0.003178 -0.001585 -0.001631 +P 7.3086 10.25268 13.16198 0.000197 -0.000197 0.005707 +P 10.2545 10.2545 4.3288 -0.001085 -0.001085 0.001105 +P 10.22595 4.39179 10.23224 0.003178 0.001585 -0.001631 +P 4.39179 10.22595 10.23224 0.001585 0.003178 -0.001631 +P 7.30677 7.30677 4.3288 0.001085 0.001085 0.001105 +P 7.31945 4.37609 7.27385 -0.000616 0.000845 0.001028 +P 4.37609 7.31945 7.27385 0.000845 -0.000616 0.001028 +P 13.19985 13.19985 10.23168 -0.000863 -0.000863 0.000424 +P 13.22948 10.26309 13.22824 -0.001602 -0.00211 -0.002928 +P 10.26309 13.22948 13.22824 -0.00211 -0.001602 -0.002928 +P 13.21078 7.30186 4.33224 -0.002304 0.001682 0.002212 +P 13.14792 4.41336 7.32201 0.006001 -0.006001 -0.005957 +P 7.30186 13.21078 4.33224 0.001682 -0.002304 0.002212 +P 4.41336 13.14792 7.32201 -0.006001 0.006001 -0.005957 +P 7.29818 4.3318 13.22824 0.00211 0.001602 -0.002928 +P 4.3318 7.29818 13.22824 0.001602 0.00211 -0.002928 +P 10.25942 4.35049 4.33224 -0.001682 0.002304 0.002212 +P 4.35049 10.25942 4.33224 0.002304 -0.001682 0.002212 +P 4.36142 4.36142 10.23168 0.000863 0.000863 0.000424 +P 16.09614 10.24667 10.2317 0.000417 -0.000365 -0.000578 +P 10.24667 16.09614 10.2317 -0.000365 0.000417 -0.000578 +P 10.24449 10.24449 16.08259 -0.000581 -0.000581 0.00046 +P 16.09903 7.31826 7.30293 -0.000804 -0.00037 0.000436 +P 13.17849 13.17849 4.36976 -0.000846 -0.000846 -0.000144 +P 13.16357 4.3977 13.16513 0.000609 -0.000609 -0.000501 +P 7.31826 16.09903 7.30293 -0.00037 -0.000804 0.000436 +P 7.31679 7.31679 16.08259 0.000581 0.000581 0.00046 +P 4.3977 13.16357 13.16513 -0.000609 0.000609 -0.000501 +P 10.24856 7.31272 1.43488 -0.000235 0.000235 0.000949 +P 7.31272 10.24856 1.43488 0.000235 -0.000235 0.000949 +P 10.24302 1.46224 7.30293 0.00037 0.000804 0.000436 +P 7.31461 1.46514 10.2317 0.000365 -0.000417 -0.000578 +P 1.46224 10.24302 7.30293 0.000804 0.00037 0.000436 +P 1.46514 7.31461 10.2317 -0.000417 0.000365 -0.000578 +P 4.38278 4.38278 4.36976 0.000846 0.000846 -0.000144 +P 16.10254 13.17573 7.3051 -0.000616 -0.00108 -0.00069 +P 13.17573 16.10254 7.3051 -0.00108 -0.000616 -0.00069 +P 16.09693 7.31747 13.15761 0.001345 -0.000506 -0.000846 +P 13.18537 7.3124 16.0953 -0.001323 -0.000155 -0.000331 +P 7.31747 16.09693 13.15761 -0.000506 0.001345 -0.000846 +P 7.3124 13.18537 16.0953 -0.000155 -0.001323 -0.000331 +P 16.10656 10.24668 4.37004 -0.001167 0.000173 0.001455 +P 16.09223 4.39411 10.23161 -0.000441 0.000543 -0.000113 +P 10.24668 16.10656 4.37004 0.000173 -0.001167 0.001455 +P 10.24888 4.37591 16.0953 0.000155 0.001323 -0.000331 +P 4.39411 16.09223 10.23161 0.000543 -0.000441 -0.000113 +P 4.37591 10.24888 16.0953 0.001323 0.000155 -0.000331 +P 13.18416 10.24825 1.43738 -0.002485 -7.0e-5 0.00056 +P 10.24825 13.18416 1.43738 -7.0e-5 -0.002485 0.00056 +P 13.16717 1.46905 10.23161 -0.000543 0.000441 -0.000113 +P 10.24381 1.46435 13.15761 0.000506 -0.001345 -0.000846 +P 1.46905 13.16717 10.23161 0.000441 -0.000543 -0.000113 +P 1.46435 10.24381 13.15761 -0.001345 0.000506 -0.000846 +P 7.31302 4.37711 1.43738 7.0e-5 0.002485 0.00056 +P 7.31459 1.45471 4.37004 -0.000173 0.001167 0.001455 +P 4.37711 7.31302 1.43738 0.002485 7.0e-5 0.00056 +P 4.38555 1.45874 7.3051 0.00108 0.000616 -0.00069 +P 1.45471 7.31459 4.37004 0.001167 -0.000173 0.001455 +P 1.45874 4.38555 7.3051 0.000616 0.00108 -0.00069 +P 16.10284 13.17844 13.15499 0.000387 -0.000929 0.000782 +P 13.17844 16.10284 13.15499 -0.000929 0.000387 0.000782 +P 13.18692 13.18692 16.09772 -0.000968 -0.000968 0.000638 +P 16.09276 4.38648 4.38603 0.0005 -0.0001 -0.000276 +P 4.38648 16.09276 4.38603 -0.0001 0.0005 -0.000276 +P 4.37435 4.37435 16.09772 0.000968 0.000968 0.000638 +P 13.18082 4.38046 1.44653 -0.000693 0.000693 0.000331 +P 13.1748 1.46851 4.38603 0.0001 -0.0005 -0.000276 +P 4.38046 13.18082 1.44653 0.000693 -0.000693 0.000331 +P 1.46851 13.1748 4.38603 -0.0005 0.0001 -0.000276 +P 4.38284 1.45843 13.15499 0.000929 -0.000387 0.000782 +P 1.45843 4.38284 13.15499 -0.000387 0.000929 0.000782 +P 16.10987 16.10987 10.2374 -0.001534 -0.001534 -0.00179 +P 16.12548 10.25663 16.10362 -0.002558 -0.00132 -0.000639 +P 10.25663 16.12548 16.10362 -0.00132 -0.002558 -0.000639 +P 16.10571 7.30763 1.44671 -0.000438 0.000565 0.001052 +P 16.09297 1.46831 7.31119 0.000351 -0.000351 -0.001092 +P 7.30763 16.10571 1.44671 0.000565 -0.000438 0.001052 +P 1.46831 16.09297 7.31119 -0.000351 0.000351 -0.001092 +P 7.30464 1.43579 16.10362 0.00132 0.002558 -0.000639 +P 1.43579 7.30464 16.10362 0.002558 0.00132 -0.000639 +P 10.25364 1.45557 1.44671 -0.000565 0.000438 0.001052 +P 1.45557 10.25364 1.44671 0.000438 -0.000565 0.001052 +P 1.45141 1.45141 10.2374 0.001534 0.001534 -0.00179 +P 16.10233 16.10233 4.38396 -0.000235 -0.000235 -0.000467 +P 16.0979 4.38501 16.08092 0.000176 -1.7e-5 0.000363 +P 16.10837 13.17967 1.45679 -0.001153 -3.1e-5 0.000113 +P 4.38501 16.0979 16.08092 -1.7e-5 0.000176 0.000363 +P 13.17967 16.10837 1.45679 -3.1e-5 -0.001153 0.000113 +P 16.09654 1.46473 13.15869 1.3e-5 -1.3e-5 -0.000104 +P 13.17627 1.46337 16.08092 1.7e-5 -0.000176 0.000363 +P 1.46473 16.09654 13.15869 -1.3e-5 1.3e-5 -0.000104 +P 1.46337 13.17627 16.08092 -0.000176 1.7e-5 0.000363 +P 4.38161 1.4529 1.45679 3.1e-5 0.001153 0.000113 +P 1.4529 4.38161 1.45679 0.001153 3.1e-5 0.000113 +P 1.45894 1.45894 4.38396 0.000235 0.000235 -0.000467 +P 16.10134 16.10134 16.08501 -0.000223 -0.000223 0.00034 +P 16.09832 1.46296 1.4531 0.000504 -0.000504 -0.000621 +P 1.46296 16.09832 1.4531 -0.000504 0.000504 -0.000621 +P 1.45994 1.45994 16.08501 0.000223 0.000223 0.00034 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96382957 stress="-6.84968 0.70138 0.0 0.70138 -6.84968 0.0 0.0 0.0 -5.61718" pbc="T T T" +In 8.78064 8.78064 8.25191 -0.0 0.0 -0.022164 +In 11.76944 11.76944 8.71068 -0.010127 -0.010127 0.011924 +In 11.78249 8.79392 11.76541 0.002596 0.003052 -0.003396 +In 8.79392 11.78249 11.76541 0.003052 0.002596 -0.003396 +In 11.76837 8.80484 5.74156 -0.00261 -0.005028 0.00266 +In 11.67794 5.88334 8.7956 0.006878 -0.006878 0.003708 +In 8.80484 11.76837 5.74156 -0.005028 -0.00261 0.00266 +In 8.76736 5.77878 11.76541 -0.003052 -0.002596 -0.003396 +In 5.88334 11.67794 8.7956 -0.006878 0.006878 0.003708 +In 5.77878 8.76736 11.76541 -0.002596 -0.003052 -0.003396 +In 8.75643 5.79291 5.74156 0.005028 0.00261 0.00266 +In 5.79291 8.75643 5.74156 0.00261 0.005028 0.00266 +In 5.79184 5.79184 8.71068 0.010127 0.010127 0.011924 +In 14.63796 8.78661 8.76233 -0.001064 -0.001773 0.00095 +In 8.78661 14.63796 8.76233 -0.001773 -0.001064 0.00095 +In 8.78064 8.78064 14.61306 -0.0 0.0 0.003051 +In 8.78064 8.78064 2.88202 -0.0 0.0 -0.00173 +In 8.77467 2.92332 8.76233 0.001773 0.001064 0.00095 +In 2.92332 8.77467 8.76233 0.001064 0.001773 0.00095 +In 14.63651 11.71071 11.70022 0.000767 -0.000456 0.001252 +In 11.71071 14.63651 11.70022 -0.000456 0.000767 0.001252 +In 11.72061 11.72061 14.64605 0.000664 0.000664 -0.000864 +In 14.6501 11.71814 5.82676 0.0005 -0.0007 -0.000981 +In 11.71814 14.6501 5.82676 -0.0007 0.0005 -0.000981 +In 14.626 5.85555 11.69616 -0.000357 0.000102 -0.001933 +In 11.70129 5.85998 14.64172 -0.000619 0.000619 -0.000867 +In 5.85555 14.626 11.69616 0.000102 -0.000357 -0.001933 +In 5.85998 11.70129 14.64172 0.000619 -0.000619 -0.000867 +In 14.63134 5.84955 5.85021 0.002847 0.001895 -0.003574 +In 11.72658 11.72658 2.88452 -0.001116 -0.001116 0.000578 +In 11.70572 2.93528 11.69616 -0.000102 0.000357 -0.001933 +In 5.84955 14.63134 5.85021 0.001895 0.002847 -0.003574 +In 5.84067 5.84067 14.64605 -0.000664 -0.000664 -0.000864 +In 2.93528 11.70572 11.69616 0.000357 -0.000102 -0.001933 +In 11.71255 5.84873 2.89296 0.000331 -0.000331 -0.000183 +In 11.71172 2.92994 5.85021 -0.001895 -0.002847 -0.003574 +In 5.84873 11.71255 2.89296 -0.000331 0.000331 -0.000183 +In 2.92994 11.71172 5.85021 -0.002847 -0.001895 -0.003574 +In 5.85056 2.92476 11.70022 0.000456 -0.000767 0.001252 +In 2.92476 5.85056 11.70022 -0.000767 0.000456 0.001252 +In 5.83469 5.83469 2.88452 0.001116 0.001116 0.000578 +In 5.84314 2.91117 5.82676 0.0007 -0.0005 -0.000981 +In 2.91117 5.84314 5.82676 -0.0005 0.0007 -0.000981 +In 14.65639 14.65639 8.76957 -0.002392 -0.002392 0.003096 +In 14.67357 8.77886 14.66266 -0.005396 0.006899 -0.004265 +In 8.77886 14.67357 14.66266 0.006899 -0.005396 -0.004265 +In 14.65835 8.78785 2.8896 -0.001663 -0.00474 0.001938 +In 14.62359 2.93768 8.76588 0.001582 -0.001582 0.002273 +In 8.78785 14.65835 2.8896 -0.00474 -0.001663 0.001938 +In 8.78241 2.8877 14.66266 -0.006899 0.005396 -0.004265 +In 2.93768 14.62359 8.76588 -0.001582 0.001582 0.002273 +In 2.8877 8.78241 14.66266 0.005396 -0.006899 -0.004265 +In 8.77342 2.90293 2.8896 0.00474 0.001663 0.001938 +In 2.90293 8.77342 2.8896 0.001663 0.00474 0.001938 +In 2.90489 2.90489 8.76957 0.002392 0.002392 0.003096 +In 0.00096 11.70807 8.76901 0.000572 0.000201 0.000387 +In -0.0 8.78064 11.69474 -0.0 0.0 -0.000479 +In 11.70807 0.00096 8.76901 0.000201 0.000572 0.000387 +In 8.78064 0.0 11.69474 -0.0 0.0 -0.000479 +In 11.71538 8.78364 17.53981 -0.000931 -0.000486 -0.001254 +In 8.78364 11.71538 17.53981 -0.000486 -0.000931 -0.001254 +In -0.0 8.78064 5.83763 -0.0 0.0 -0.000559 +In 17.56031 5.8532 8.76901 -0.000572 -0.000201 0.000387 +In 8.78064 0.0 5.83763 -0.0 0.0 -0.000559 +In 5.8532 17.56031 8.76901 -0.000201 -0.000572 0.000387 +In 8.77764 5.8459 17.53981 0.000486 0.000931 -0.001254 +In 5.8459 8.77764 17.53981 0.000931 0.000486 -0.001254 +In 14.64085 14.64085 14.61875 -0.0005 -0.0005 -6.5e-5 +In 14.64451 14.64451 2.9138 -0.000182 -0.000182 5.1e-5 +In 14.63179 2.92949 14.61644 0.000751 -0.000751 0.000445 +In 2.92949 14.63179 14.61644 -0.000751 0.000751 0.000445 +In 14.63722 2.92406 2.91821 -0.000646 0.000646 -7.0e-5 +In 2.92406 14.63722 2.91821 0.000646 -0.000646 -7.0e-5 +In 2.92042 2.92042 14.61875 0.0005 0.0005 -6.5e-5 +In 2.91676 2.91676 2.9138 0.000182 0.000182 5.1e-5 +In 0.00726 14.63545 11.69281 -0.000986 0.000143 0.000228 +In 0.00482 11.71401 14.61492 -0.001417 0.000468 0.001157 +In 14.63545 0.00726 11.69281 0.000143 -0.000986 0.000228 +In 14.65048 11.7195 17.5499 -0.00055 -0.000218 -0.000694 +In 11.71401 0.00482 14.61492 0.000468 -0.001417 0.001157 +In 11.7195 14.65048 17.5499 -0.000218 -0.00055 -0.000694 +In 0.00435 14.63812 5.84405 0.000434 -0.001075 -0.000403 +In 14.63812 0.00435 5.84405 -0.001075 0.000434 -0.000403 +In 17.55646 5.84727 14.61492 0.001417 -0.000468 0.001157 +In 14.64159 5.84566 17.54921 -0.000692 0.000601 0.000198 +In 0.00797 11.71613 2.9186 9.8e-5 -0.001078 0.000618 +In 5.84727 17.55646 14.61492 -0.000468 0.001417 0.001157 +In 5.84566 14.64159 17.54921 0.000601 -0.000692 0.000198 +In 11.71613 0.00797 2.9186 -0.001078 9.8e-5 0.000618 +In 17.55402 2.92583 11.69281 0.000986 -0.000143 0.000228 +In 11.71561 2.91968 17.54921 -0.000601 0.000692 0.000198 +In 17.5533 5.84515 2.9186 -9.8e-5 0.001078 0.000618 +In 2.92583 17.55402 11.69281 -0.000143 0.000986 0.000228 +In 17.55692 2.92316 5.84405 -0.000434 0.001075 -0.000403 +In 2.91968 11.71561 17.54921 0.000692 -0.000601 0.000198 +In 5.84515 17.5533 2.9186 0.001078 -9.8e-5 0.000618 +In 2.92316 17.55692 5.84405 0.001075 -0.000434 -0.000403 +In 5.84178 2.91079 17.5499 0.000218 0.00055 -0.000694 +In 2.91079 5.84178 17.5499 0.00055 0.000218 -0.000694 +In -0.0 0.0 8.76476 -0.0 0.0 0.002493 +In -0.0 8.78064 0.0014 -0.0 0.0 -0.001516 +In 8.78064 0.0 0.0014 -0.0 0.0 -0.001516 +In -0.0 0.0 14.61833 -0.0 0.0 -2.8e-5 +In 0.00362 14.63851 17.54608 -0.000415 5.1e-5 -0.000173 +In 14.63851 0.00362 17.54608 5.1e-5 -0.000415 -0.000173 +In -0.0 0.0 2.9147 -0.0 0.0 6.4e-5 +In 17.55766 2.92276 17.54608 0.000415 -5.1e-5 -0.000173 +In 2.92276 17.55766 17.54608 -5.1e-5 0.000415 -0.000173 +P 8.78064 8.78064 10.63393 -0.0 0.0 0.015876 +P 10.45766 10.45766 10.41157 0.007144 0.007144 -0.007916 +P 10.3264 7.23488 7.11164 -0.001331 0.001331 -0.004102 +P 7.23488 10.3264 7.11164 0.001331 -0.001331 -0.004102 +P 7.10361 7.10361 10.41157 -0.007144 -0.007144 -0.007916 +P 13.18509 10.24186 7.27383 -0.00104 0.001366 0.003391 +P 13.16929 7.33502 10.23216 -0.001099 -0.003707 -0.002113 +P 10.24186 13.18509 7.27383 0.001366 -0.00104 0.003391 +P 10.25247 7.3088 13.16201 0.001317 -0.001317 0.012676 +P 7.33502 13.16929 10.23216 -0.003707 -0.001099 -0.002113 +P 7.3088 10.25247 13.16201 -0.001317 0.001317 0.012676 +P 10.25436 10.25436 4.3289 -0.000607 -0.000607 0.001164 +P 10.22625 4.39199 10.23216 0.003707 0.001099 -0.002113 +P 4.39199 10.22625 10.23216 0.001099 0.003707 -0.002113 +P 7.30691 7.30691 4.3289 0.000607 0.000607 0.001164 +P 7.31942 4.37619 7.27383 -0.001366 0.00104 0.003391 +P 4.37619 7.31942 7.27383 0.00104 -0.001366 0.003391 +P 13.19956 13.19956 10.23195 0.001624 0.001624 -0.001622 +P 13.22908 10.26331 13.22772 0.000451 -0.007466 -0.001063 +P 10.26331 13.22908 13.22772 -0.007466 0.000451 -0.001063 +P 13.2104 7.30175 4.33255 -1.6e-5 0.005211 0.000655 +P 13.14854 4.41274 7.32128 0.007249 -0.007249 -0.004425 +P 7.30175 13.2104 4.33255 0.005211 -1.6e-5 0.000655 +P 4.41274 13.14854 7.32128 -0.007249 0.007249 -0.004425 +P 7.29796 4.3322 13.22772 0.007466 -0.000451 -0.001063 +P 4.3322 7.29796 13.22772 -0.000451 0.007466 -0.001063 +P 10.25952 4.35088 4.33255 -0.005211 1.6e-5 0.000655 +P 4.35088 10.25952 4.33255 1.6e-5 -0.005211 0.000655 +P 4.36171 4.36171 10.23195 -0.001624 -0.001624 -0.001622 +P 16.09617 10.24663 10.23169 0.000504 -0.000633 -0.000819 +P 10.24663 16.09617 10.23169 -0.000633 0.000504 -0.000819 +P 10.24443 10.24443 16.08255 -0.000583 -0.000583 0.001051 +P 16.099 7.31815 7.30293 -0.00145 0.000503 0.001555 +P 13.17839 13.17839 4.36971 -0.000608 -0.000608 5.3e-5 +P 13.16362 4.39765 13.16507 0.000521 -0.000521 -0.000325 +P 7.31815 16.099 7.30293 0.000503 -0.00145 0.001555 +P 7.31685 7.31685 16.08255 0.000583 0.000583 0.001051 +P 4.39765 13.16362 13.16507 -0.000521 0.000521 -0.000325 +P 10.24856 7.31271 1.43489 -0.000645 0.000645 0.001647 +P 7.31271 10.24856 1.43489 0.000645 -0.000645 0.001647 +P 10.24313 1.46227 7.30293 -0.000503 0.00145 0.001555 +P 7.31465 1.4651 10.23169 0.000633 -0.000504 -0.000819 +P 1.46227 10.24313 7.30293 0.00145 -0.000503 0.001555 +P 1.4651 7.31465 10.23169 -0.000504 0.000633 -0.000819 +P 4.38288 4.38288 4.36971 0.000608 0.000608 5.3e-5 +P 16.10244 13.17562 7.30509 -0.0002 -0.001077 -0.001272 +P 13.17562 16.10244 7.30509 -0.001077 -0.0002 -0.001272 +P 16.09698 7.31748 13.15757 0.002237 -0.001151 -0.001238 +P 13.18522 7.31249 16.09518 -0.001467 -0.001227 -7.0e-5 +P 7.31748 16.09698 13.15757 -0.001151 0.002237 -0.001238 +P 7.31249 13.18522 16.09518 -0.001227 -0.001467 -7.0e-5 +P 16.10641 10.24662 4.37014 -0.000728 0.001067 0.001908 +P 16.09217 4.39416 10.2316 -0.000217 0.000638 0.000241 +P 10.24662 16.10641 4.37014 0.001067 -0.000728 0.001908 +P 10.24878 4.37606 16.09518 0.001227 0.001467 -7.0e-5 +P 4.39416 16.09217 10.2316 0.000638 -0.000217 0.000241 +P 4.37606 10.24878 16.09518 0.001467 0.001227 -7.0e-5 +P 13.18391 10.24819 1.43742 -0.002492 0.000527 0.000532 +P 10.24819 13.18391 1.43742 0.000527 -0.002492 0.000532 +P 13.16712 1.4691 10.2316 -0.000638 0.000217 0.000241 +P 10.2438 1.4643 13.15757 0.001151 -0.002237 -0.001238 +P 1.4691 13.16712 10.2316 0.000217 -0.000638 0.000241 +P 1.4643 10.2438 13.15757 -0.002237 0.001151 -0.001238 +P 7.31308 4.37736 1.43742 -0.000527 0.002492 0.000532 +P 7.31466 1.45487 4.37014 -0.001067 0.000728 0.001908 +P 4.37736 7.31308 1.43742 0.002492 -0.000527 0.000532 +P 4.38566 1.45883 7.30509 0.001077 0.0002 -0.001272 +P 1.45487 7.31466 4.37014 0.000728 -0.001067 0.001908 +P 1.45883 4.38566 7.30509 0.0002 0.001077 -0.001272 +P 16.10284 13.17835 13.15511 0.000874 -0.001145 0.000788 +P 13.17835 16.10284 13.15511 -0.001145 0.000874 0.000788 +P 13.18687 13.18687 16.09777 -0.001594 -0.001594 0.000454 +P 16.09275 4.3865 4.38601 0.001462 -0.000625 -0.00074 +P 4.3865 16.09275 4.38601 -0.000625 0.001462 -0.00074 +P 4.37441 4.37441 16.09777 0.001594 0.001594 0.000454 +P 13.18074 4.38053 1.44656 -0.000607 0.000607 8.0e-6 +P 13.17477 1.46852 4.38601 0.000625 -0.001462 -0.00074 +P 4.38053 13.18074 1.44656 0.000607 -0.000607 8.0e-6 +P 1.46852 13.17477 4.38601 -0.001462 0.000625 -0.00074 +P 4.38292 1.45843 13.15511 0.001145 -0.000874 0.000788 +P 1.45843 4.38292 13.15511 -0.000874 0.001145 0.000788 +P 16.10968 16.10968 10.23729 -0.001414 -0.001414 -0.002496 +P 16.12517 10.2566 16.10349 -0.002424 -0.002687 -0.000231 +P 10.2566 16.12517 16.10349 -0.002687 -0.002424 -0.000231 +P 16.1057 7.30763 1.44676 -0.000807 0.001375 0.001395 +P 16.09296 1.46832 7.31115 0.001204 -0.001204 -0.001779 +P 7.30763 16.1057 1.44676 0.001375 -0.000807 0.001395 +P 1.46832 16.09296 7.31115 -0.001204 0.001204 -0.001779 +P 7.30468 1.4361 16.10349 0.002687 0.002424 -0.000231 +P 1.4361 7.30468 16.10349 0.002424 0.002687 -0.000231 +P 10.25364 1.45557 1.44676 -0.001375 0.000807 0.001395 +P 1.45557 10.25364 1.44676 0.000807 -0.001375 0.001395 +P 1.45159 1.45159 10.23729 0.001414 0.001414 -0.002496 +P 16.10231 16.10231 4.3839 -0.000324 -0.000324 -0.000627 +P 16.09794 4.38497 16.08097 -8.8e-5 0.000526 0.000115 +P 16.10828 13.17969 1.45679 -0.001555 -0.000359 -0.000126 +P 4.38497 16.09794 16.08097 0.000526 -8.8e-5 0.000115 +P 13.17969 16.10828 1.45679 -0.000359 -0.001555 -0.000126 +P 16.09657 1.46471 13.15872 -0.000266 0.000266 -0.000501 +P 13.17631 1.46333 16.08097 -0.000526 8.8e-5 0.000115 +P 1.46471 16.09657 13.15872 0.000266 -0.000266 -0.000501 +P 1.46333 13.17631 16.08097 8.8e-5 -0.000526 0.000115 +P 4.38159 1.453 1.45679 0.000359 0.001555 -0.000126 +P 1.453 4.38159 1.45679 0.001555 0.000359 -0.000126 +P 1.45896 1.45896 4.3839 0.000324 0.000324 -0.000627 +P 16.10132 16.10132 16.08504 -0.000301 -0.000301 0.000291 +P 16.09836 1.46291 1.45304 0.000623 -0.000623 -0.001053 +P 1.46291 16.09836 1.45304 -0.000623 0.000623 -0.001053 +P 1.45996 1.45996 16.08504 0.000301 0.000301 0.000291 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.9639466 stress="-6.84718 0.7039 0.0 0.7039 -6.84718 0.0 0.0 0.0 -5.61917" pbc="T T T" +In 8.78064 8.78064 8.25129 -0.0 -0.0 -0.017306 +In 11.76906 11.76906 8.71126 -0.008334 -0.008334 0.008522 +In 11.78231 8.79352 11.7655 0.002101 0.00399 -0.005143 +In 8.79352 11.78231 11.7655 0.00399 0.002101 -0.005143 +In 11.76818 8.80478 5.7418 -0.001847 -0.003854 0.00242 +In 11.6787 5.88258 8.79529 0.005085 -0.005085 0.003065 +In 8.80478 11.76818 5.7418 -0.003854 -0.001847 0.00242 +In 8.76775 5.77897 11.7655 -0.00399 -0.002101 -0.005143 +In 5.88258 11.6787 8.79529 -0.005085 0.005085 0.003065 +In 5.77897 8.76775 11.7655 -0.002101 -0.00399 -0.005143 +In 8.7565 5.7931 5.7418 0.003854 0.001847 0.00242 +In 5.7931 8.7565 5.7418 0.001847 0.003854 0.00242 +In 5.79221 5.79221 8.71126 0.008334 0.008334 0.008522 +In 14.63785 8.78656 8.7624 -0.001167 -0.001598 0.000622 +In 8.78656 14.63785 8.7624 -0.001598 -0.001167 0.000622 +In 8.78064 8.78064 14.61321 -0.0 -0.0 0.003948 +In 8.78064 8.78064 2.882 -0.0 -0.0 -0.001463 +In 8.77471 2.92342 8.7624 0.001598 0.001167 0.000622 +In 2.92342 8.77471 8.7624 0.001167 0.001598 0.000622 +In 14.63661 11.71071 11.70019 0.000272 -0.000699 0.001509 +In 11.71071 14.63661 11.70019 -0.000699 0.000272 0.001509 +In 11.72058 11.72058 14.64602 0.000397 0.000397 -0.001576 +In 14.65001 11.71811 5.82677 0.000197 -0.000783 -0.000628 +In 11.71811 14.65001 5.82677 -0.000783 0.000197 -0.000628 +In 14.626 5.85561 11.69615 -0.000268 -0.000341 -0.001922 +In 11.70129 5.85998 14.64158 0.00052 -0.00052 0.00103 +In 5.85561 14.626 11.69615 -0.000341 -0.000268 -0.001922 +In 5.85998 11.70129 14.64158 -0.00052 0.00052 0.00103 +In 14.63144 5.84962 5.85005 0.003164 0.00223 -0.003944 +In 11.72649 11.72649 2.8846 -0.001102 -0.001102 0.000807 +In 11.70566 2.93527 11.69615 0.000341 0.000268 -0.001922 +In 5.84962 14.63144 5.85005 0.00223 0.003164 -0.003944 +In 5.8407 5.8407 14.64602 -0.000397 -0.000397 -0.001576 +In 2.93527 11.70566 11.69615 0.000268 0.000341 -0.001922 +In 11.71252 5.84875 2.89301 0.000331 -0.000331 0.000275 +In 11.71165 2.92983 5.85005 -0.00223 -0.003164 -0.003944 +In 5.84875 11.71252 2.89301 -0.000331 0.000331 0.000275 +In 2.92983 11.71165 5.85005 -0.003164 -0.00223 -0.003944 +In 5.85057 2.92467 11.70019 0.000699 -0.000272 0.001509 +In 2.92467 5.85057 11.70019 -0.000272 0.000699 0.001509 +In 5.83478 5.83478 2.8846 0.001102 0.001102 0.000807 +In 5.84316 2.91127 5.82677 0.000783 -0.000197 -0.000628 +In 2.91127 5.84316 5.82677 -0.000197 0.000783 -0.000628 +In 14.65617 14.65617 8.76956 -0.001713 -0.001713 0.002217 +In 14.67334 8.77893 14.66236 -0.004533 0.005489 -0.003072 +In 8.77893 14.67334 14.66236 0.005489 -0.004533 -0.003072 +In 14.6582 8.78779 2.88968 -0.001278 -0.003855 0.001695 +In 14.62373 2.93755 8.76597 0.002306 -0.002306 0.00224 +In 8.78779 14.6582 2.88968 -0.003855 -0.001278 0.001695 +In 8.78234 2.88793 14.66236 -0.005489 0.004533 -0.003072 +In 2.93755 14.62373 8.76597 -0.002306 0.002306 0.00224 +In 2.88793 8.78234 14.66236 0.004533 -0.005489 -0.003072 +In 8.77348 2.90308 2.88968 0.003855 0.001278 0.001695 +In 2.90308 8.77348 2.88968 0.001278 0.003855 0.001695 +In 2.90511 2.90511 8.76956 0.001713 0.001713 0.002217 +In 0.00096 11.70808 8.76904 0.000531 0.000197 -1.3e-5 +In -0.0 8.78064 11.69473 -0.0 -0.0 -0.000966 +In 11.70808 0.00096 8.76904 0.000197 0.000531 -1.3e-5 +In 8.78064 0.0 11.69473 -0.0 -0.0 -0.000966 +In 11.7153 8.78361 17.53979 -0.000446 -0.000652 -0.001113 +In 8.78361 11.7153 17.53979 -0.000652 -0.000446 -0.001113 +In -0.0 8.78064 5.83768 -0.0 -0.0 -0.000249 +In 17.56032 5.8532 8.76904 -0.000531 -0.000197 -1.3e-5 +In 8.78064 0.0 5.83768 -0.0 -0.0 -0.000249 +In 5.8532 17.56032 8.76904 -0.000197 -0.000531 -1.3e-5 +In 8.77766 5.84598 17.53979 0.000652 0.000446 -0.001113 +In 5.84598 8.77766 17.53979 0.000446 0.000652 -0.001113 +In 14.64082 14.64082 14.61879 -0.000557 -0.000557 -0.000308 +In 14.64447 14.64447 2.91382 -0.000225 -0.000225 0.000263 +In 14.63181 2.92947 14.61648 0.000755 -0.000755 0.000357 +In 2.92947 14.63181 14.61648 -0.000755 0.000755 0.000357 +In 14.63724 2.92404 2.91814 -0.000745 0.000745 7.1e-5 +In 2.92404 14.63724 2.91814 0.000745 -0.000745 7.1e-5 +In 2.92046 2.92046 14.61879 0.000557 0.000557 -0.000308 +In 2.91681 2.91681 2.91382 0.000225 0.000225 0.000263 +In 0.00721 14.63541 11.69282 -0.000966 0.000459 -4.4e-5 +In 0.0048 11.71393 14.61502 -0.00166 0.000407 0.001456 +In 14.63541 0.00721 11.69282 0.000459 -0.000966 -4.4e-5 +In 14.65038 11.71947 17.54994 -0.000428 -0.000693 -0.000551 +In 11.71393 0.0048 14.61502 0.000407 -0.00166 0.001456 +In 11.71947 14.65038 17.54994 -0.000693 -0.000428 -0.000551 +In 0.00432 14.63809 5.84404 0.000323 -0.000951 -0.000239 +In 14.63809 0.00432 5.84404 -0.000951 0.000323 -0.000239 +In 17.55648 5.84734 14.61502 0.00166 -0.000407 0.001456 +In 14.64155 5.84571 17.54918 -0.000595 0.000836 0.000399 +In 0.00788 11.7161 2.91862 0.000275 -0.001263 0.00048 +In 5.84734 17.55648 14.61502 -0.000407 0.00166 0.001456 +In 5.84571 14.64155 17.54918 0.000836 -0.000595 0.000399 +In 11.7161 0.00788 2.91862 -0.001263 0.000275 0.00048 +In 17.55406 2.92586 11.69282 0.000966 -0.000459 -4.4e-5 +In 11.71557 2.91972 17.54918 -0.000836 0.000595 0.000399 +In 17.5534 5.84517 2.91862 -0.000275 0.001263 0.00048 +In 2.92586 17.55406 11.69282 -0.000459 0.000966 -4.4e-5 +In 17.55696 2.92319 5.84404 -0.000323 0.000951 -0.000239 +In 2.91972 11.71557 17.54918 0.000595 -0.000836 0.000399 +In 5.84517 17.5534 2.91862 0.001263 -0.000275 0.00048 +In 2.92319 17.55696 5.84404 0.000951 -0.000323 -0.000239 +In 5.84181 2.9109 17.54994 0.000693 0.000428 -0.000551 +In 2.9109 5.84181 17.54994 0.000428 0.000693 -0.000551 +In -0.0 0.0 8.76479 -0.0 -0.0 0.002486 +In -0.0 8.78064 0.00128 -0.0 -0.0 -0.000877 +In 8.78064 0.0 0.00128 -0.0 -0.0 -0.000877 +In -0.0 0.0 14.61837 -0.0 -0.0 -0.000255 +In 0.00356 14.63851 17.54609 -0.00033 -0.000205 -7.9e-5 +In 14.63851 0.00356 17.54609 -0.000205 -0.00033 -7.9e-5 +In -0.0 0.0 2.91468 -0.0 -0.0 0.000285 +In 17.55771 2.92276 17.54609 0.00033 0.000205 -7.9e-5 +In 2.92276 17.55771 17.54609 0.000205 0.00033 -7.9e-5 +P 8.78064 8.78064 10.63368 -0.0 -0.0 0.013118 +P 10.45722 10.45722 10.41135 0.007885 0.007885 -0.004357 +P 10.32657 7.23471 7.11181 -0.000186 0.000186 -0.00328 +P 7.23471 10.32657 7.11181 0.000186 -0.000186 -0.00328 +P 7.10405 7.10405 10.41135 -0.007885 -0.007885 -0.004357 +P 13.18501 10.24192 7.27394 -0.001768 0.001205 0.003828 +P 13.16917 7.33477 10.23205 -0.000528 -0.002752 -0.00146 +P 10.24192 13.18501 7.27394 0.001205 -0.001768 0.003828 +P 10.25244 7.30884 13.16247 0.001094 -0.001094 0.010283 +P 7.33477 13.16917 10.23205 -0.002752 -0.000528 -0.00146 +P 7.30884 10.25244 13.16247 -0.001094 0.001094 0.010283 +P 10.25428 10.25428 4.32899 -0.000518 -0.000518 0.001521 +P 10.2265 4.39211 10.23205 0.002752 0.000528 -0.00146 +P 4.39211 10.2265 10.23205 0.000528 0.002752 -0.00146 +P 7.30699 7.30699 4.32899 0.000518 0.000518 0.001521 +P 7.31935 4.37626 7.27394 -0.001205 0.001768 0.003828 +P 4.37626 7.31935 7.27394 0.001768 -0.001205 0.003828 +P 13.1995 13.1995 10.232 0.001021 0.001021 -0.000962 +P 13.22893 10.26314 13.22747 -5.9e-5 -0.005604 -0.001182 +P 10.26314 13.22893 13.22747 -0.005604 -5.9e-5 -0.001182 +P 13.21024 7.30189 4.3327 0.000172 0.004038 0.000273 +P 13.14904 4.41223 7.32083 0.006039 -0.006039 -0.003756 +P 7.30189 13.21024 4.3327 0.004038 0.000172 0.000273 +P 4.41223 13.14904 7.32083 -0.006039 0.006039 -0.003756 +P 7.29814 4.33234 13.22747 0.005604 5.9e-5 -0.001182 +P 4.33234 7.29814 13.22747 5.9e-5 0.005604 -0.001182 +P 10.25938 4.35103 4.3327 -0.004038 -0.000172 0.000273 +P 4.35103 10.25938 4.3327 -0.000172 -0.004038 0.000273 +P 4.36177 4.36177 10.232 -0.001021 -0.001021 -0.000962 +P 16.0962 10.24659 10.23166 0.00016 -0.000718 -0.000701 +P 10.24659 16.0962 10.23166 -0.000718 0.00016 -0.000701 +P 10.24438 10.24438 16.08258 -7.3e-5 -7.3e-5 0.000799 +P 16.09894 7.31812 7.30298 -0.001126 0.000754 0.001509 +P 13.17833 13.17833 4.36969 -0.000451 -0.000451 7.5e-5 +P 13.16366 4.39762 13.16504 0.000356 -0.000356 -0.000307 +P 7.31812 16.09894 7.30298 0.000754 -0.001126 0.001509 +P 7.31689 7.31689 16.08258 7.3e-5 7.3e-5 0.000799 +P 4.39762 13.16366 13.16504 -0.000356 0.000356 -0.000307 +P 10.24854 7.31273 1.43495 -0.000477 0.000477 0.001289 +P 7.31273 10.24854 1.43495 0.000477 -0.000477 0.001289 +P 10.24315 1.46234 7.30298 -0.000754 0.001126 0.001509 +P 7.31469 1.46507 10.23166 0.000718 -0.00016 -0.000701 +P 1.46234 10.24315 7.30298 0.001126 -0.000754 0.001509 +P 1.46507 7.31469 10.23166 -0.00016 0.000718 -0.000701 +P 4.38294 4.38294 4.36969 0.000451 0.000451 7.5e-5 +P 16.10239 13.17554 7.30504 -0.00015 -0.000661 -0.000846 +P 13.17554 16.10239 7.30504 -0.000661 -0.00015 -0.000846 +P 16.09708 7.31744 13.15751 0.001327 -0.00074 -0.000575 +P 13.18511 7.31248 16.09513 -0.000664 -0.000903 -0.000428 +P 7.31744 16.09708 13.15751 -0.00074 0.001327 -0.000575 +P 7.31248 13.18511 16.09513 -0.000903 -0.000664 -0.000428 +P 16.10632 10.24663 4.37025 -0.00057 0.000464 0.001127 +P 16.09214 4.3942 10.23161 0.000218 0.000253 0.000457 +P 10.24663 16.10632 4.37025 0.000464 -0.00057 0.001127 +P 10.24879 4.37617 16.09513 0.000903 0.000664 -0.000428 +P 4.3942 16.09214 10.23161 0.000253 0.000218 0.000457 +P 4.37617 10.24879 16.09513 0.000664 0.000903 -0.000428 +P 13.18372 10.24819 1.43745 -0.001487 3.4e-5 0.000535 +P 10.24819 13.18372 1.43745 3.4e-5 -0.001487 0.000535 +P 13.16707 1.46913 10.23161 -0.000253 -0.000218 0.000457 +P 10.24384 1.4642 13.15751 0.00074 -0.001327 -0.000575 +P 1.46913 13.16707 10.23161 -0.000218 -0.000253 0.000457 +P 1.4642 10.24384 13.15751 -0.001327 0.00074 -0.000575 +P 7.31309 4.37755 1.43745 -3.4e-5 0.001487 0.000535 +P 7.31465 1.45495 4.37025 -0.000464 0.00057 0.001127 +P 4.37755 7.31309 1.43745 0.001487 -3.4e-5 0.000535 +P 4.38574 1.45888 7.30504 0.000661 0.00015 -0.000846 +P 1.45495 7.31465 4.37025 0.00057 -0.000464 0.001127 +P 1.45888 4.38574 7.30504 0.00015 0.000661 -0.000846 +P 16.10288 13.17827 13.15518 0.000595 -0.000804 0.000775 +P 13.17827 16.10288 13.15518 -0.000804 0.000595 0.000775 +P 13.18679 13.18679 16.09781 -0.001376 -0.001376 -0.000224 +P 16.0928 4.38649 4.38597 0.001543 -0.000623 -0.0013 +P 4.38649 16.0928 4.38597 -0.000623 0.001543 -0.0013 +P 4.37448 4.37448 16.09781 0.001376 0.001376 -0.000224 +P 13.18069 4.38058 1.44658 -0.000405 0.000405 -6.8e-5 +P 13.17478 1.46847 4.38597 0.000623 -0.001543 -0.0013 +P 4.38058 13.18069 1.44658 0.000405 -0.000405 -6.8e-5 +P 1.46847 13.17478 4.38597 -0.001543 0.000623 -0.0013 +P 4.383 1.4584 13.15518 0.000804 -0.000595 0.000775 +P 1.4584 4.383 13.15518 -0.000595 0.000804 0.000775 +P 16.10956 16.10956 10.23716 -0.001135 -0.001135 -0.001789 +P 16.12496 10.25649 16.10344 -0.001994 -0.002345 -0.000224 +P 10.25649 16.12496 16.10344 -0.002345 -0.001994 -0.000224 +P 16.10567 7.30768 1.44683 -0.000483 0.001158 0.000909 +P 16.09299 1.46828 7.31107 0.001369 -0.001369 -0.001344 +P 7.30768 16.10567 1.44683 0.001158 -0.000483 0.000909 +P 1.46828 16.09299 7.31107 -0.001369 0.001369 -0.001344 +P 7.30478 1.43632 16.10344 0.002345 0.001994 -0.000224 +P 1.43632 7.30478 16.10344 0.001994 0.002345 -0.000224 +P 10.25359 1.4556 1.44683 -0.001158 0.000483 0.000909 +P 1.4556 10.25359 1.44683 0.000483 -0.001158 0.000909 +P 1.45172 1.45172 10.23716 0.001135 0.001135 -0.001789 +P 16.10229 16.10229 4.38386 -0.000299 -0.000299 -0.00049 +P 16.09795 4.38497 16.081 -0.000158 0.000668 0.000214 +P 16.10819 13.17968 1.45679 -0.001204 -0.000648 -0.00029 +P 4.38497 16.09795 16.081 0.000668 -0.000158 0.000214 +P 13.17968 16.10819 1.45679 -0.000648 -0.001204 -0.00029 +P 16.09657 1.4647 13.15872 -0.000132 0.000132 -0.000642 +P 13.17631 1.46332 16.081 -0.000668 0.000158 0.000214 +P 1.4647 16.09657 13.15872 0.000132 -0.000132 -0.000642 +P 1.46332 13.17631 16.081 0.000158 -0.000668 0.000214 +P 4.38159 1.45309 1.45679 0.000648 0.001204 -0.00029 +P 1.45309 4.38159 1.45679 0.001204 0.000648 -0.00029 +P 1.45898 1.45898 4.38386 0.000299 0.000299 -0.00049 +P 16.1013 16.1013 16.08506 -0.000343 -0.000343 -5.4e-5 +P 16.0984 1.46287 1.45298 0.000346 -0.000346 -0.000882 +P 1.46287 16.0984 1.45298 -0.000346 0.000346 -0.000882 +P 1.45998 1.45998 16.08506 0.000343 0.000343 -5.4e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.9640839 stress="-6.83924 0.71246 0.0 0.71246 -6.83924 0.0 0.0 0.0 -5.62323" pbc="T T T" +In 8.78064 8.78064 8.24952 -0.0 -0.0 -0.003892 +In 11.76799 11.76799 8.7129 -0.003294 -0.003294 -0.000424 +In 11.78178 8.79239 11.76573 0.000645 0.006553 -0.0102 +In 8.79239 11.78178 11.76573 0.006553 0.000645 -0.0102 +In 11.76763 8.80458 5.74246 0.000232 -0.000428 0.001788 +In 11.68088 5.8804 8.79441 0.000621 -0.000621 0.000909 +In 8.80458 11.76763 5.74246 -0.000428 0.000232 0.001788 +In 8.76888 5.77949 11.76573 -0.006553 -0.000645 -0.0102 +In 5.8804 11.68088 8.79441 -0.000621 0.000621 0.000909 +In 5.77949 8.76888 11.76573 -0.000645 -0.006553 -0.0102 +In 8.75669 5.79364 5.74246 0.000428 -0.000232 0.001788 +In 5.79364 8.75669 5.74246 -0.000232 0.000428 0.001788 +In 5.79328 5.79328 8.7129 0.003294 0.003294 -0.000424 +In 14.63755 8.78644 8.76262 -0.001351 -0.001145 -0.000345 +In 8.78644 14.63755 8.76262 -0.001145 -0.001351 -0.000345 +In 8.78064 8.78064 14.61362 -0.0 -0.0 0.007699 +In 8.78064 8.78064 2.88193 -0.0 -0.0 -0.000256 +In 8.77484 2.92372 8.76262 0.001145 0.001351 -0.000345 +In 2.92372 8.77484 8.76262 0.001351 0.001145 -0.000345 +In 14.63687 11.71069 11.70013 -0.000709 -0.001344 0.001889 +In 11.71069 14.63687 11.70013 -0.001344 -0.000709 0.001889 +In 11.72048 11.72048 14.64596 -0.000487 -0.000487 -0.003639 +In 14.64974 11.71805 5.8268 -0.000773 -0.001006 0.000363 +In 11.71805 14.64974 5.8268 -0.001006 -0.000773 0.000363 +In 14.62602 5.85579 11.69614 5.4e-5 -0.001258 -0.001642 +In 11.70129 5.85998 14.6412 0.003941 -0.003941 0.005638 +In 5.85579 14.62602 11.69614 -0.001258 5.4e-5 -0.001642 +In 5.85998 11.70129 14.6412 -0.003941 0.003941 0.005638 +In 14.63173 5.84983 5.84959 0.004067 0.003225 -0.004923 +In 11.72624 11.72624 2.88484 -0.001355 -0.001355 0.001813 +In 11.70549 2.93525 11.69614 0.001258 -5.4e-5 -0.001642 +In 5.84983 14.63173 5.84959 0.003225 0.004067 -0.004923 +In 5.84079 5.84079 14.64596 0.000487 0.000487 -0.003639 +In 2.93525 11.70549 11.69614 -5.4e-5 0.001258 -0.001642 +In 11.71246 5.84882 2.89315 0.000305 -0.000305 0.001554 +In 11.71144 2.92954 5.84959 -0.003225 -0.004067 -0.004923 +In 5.84882 11.71246 2.89315 -0.000305 0.000305 0.001554 +In 2.92954 11.71144 5.84959 -0.004067 -0.003225 -0.004923 +In 5.85059 2.92441 11.70013 0.001344 0.000709 0.001889 +In 2.92441 5.85059 11.70013 0.000709 0.001344 0.001889 +In 5.83504 5.83504 2.88484 0.001355 0.001355 0.001813 +In 5.84322 2.91154 5.8268 0.001006 0.000773 0.000363 +In 2.91154 5.84322 5.8268 0.000773 0.001006 0.000363 +In 14.65554 14.65554 8.76952 0.000103 0.000103 -0.000398 +In 14.6727 8.77913 14.6615 -0.002053 0.001438 0.00026 +In 8.77913 14.6727 14.6615 0.001438 -0.002053 0.00026 +In 14.65775 8.78761 2.88992 -0.000125 -0.001278 0.000943 +In 14.62411 2.93716 8.76622 0.004237 -0.004237 0.002245 +In 8.78761 14.65775 2.88992 -0.001278 -0.000125 0.000943 +In 8.78214 2.88858 14.6615 -0.001438 0.002053 0.00026 +In 2.93716 14.62411 8.76622 -0.004237 0.004237 0.002245 +In 2.88858 8.78214 14.6615 0.002053 -0.001438 0.00026 +In 8.77367 2.90352 2.88992 0.001278 0.000125 0.000943 +In 2.90352 8.77367 2.88992 0.000125 0.001278 0.000943 +In 2.90573 2.90573 8.76952 -0.000103 -0.000103 -0.000398 +In 0.00094 11.70809 8.76911 0.00071 0.000249 -0.001308 +In -0.0 8.78064 11.69472 -0.0 -0.0 -0.002022 +In 11.70809 0.00094 8.76911 0.000249 0.00071 -0.001308 +In 8.78064 0.0 11.69472 -0.0 -0.0 -0.002022 +In 11.71506 8.78354 17.53971 0.000115 -0.00128 -0.000492 +In 8.78354 11.71506 17.53971 -0.00128 0.000115 -0.000492 +In -0.0 8.78064 5.83783 -0.0 -0.0 0.000517 +In 17.56033 5.85318 8.76911 -0.00071 -0.000249 -0.001308 +In 8.78064 0.0 5.83783 -0.0 -0.0 0.000517 +In 5.85318 17.56033 8.76911 -0.000249 -0.00071 -0.001308 +In 8.77774 5.84622 17.53971 0.00128 -0.000115 -0.000492 +In 5.84622 8.77774 17.53971 -0.000115 0.00128 -0.000492 +In 14.64071 14.64071 14.61889 -0.000878 -0.000878 -0.000705 +In 14.64435 14.64435 2.91385 -0.000449 -0.000449 0.000923 +In 14.63186 2.92942 14.61656 0.000678 -0.000678 0.000317 +In 2.92942 14.63186 14.61656 -0.000678 0.000678 0.000317 +In 14.63729 2.92399 2.91794 -0.000934 0.000934 0.000262 +In 2.92399 14.63729 2.91794 0.000934 -0.000934 0.000262 +In 2.92057 2.92057 14.61889 0.000878 0.000878 -0.000705 +In 2.91693 2.91693 2.91385 0.000449 0.000449 0.000923 +In 0.00707 14.63532 11.69284 -0.001111 0.000919 -0.000795 +In 0.00475 11.71372 14.61531 -0.002303 0.000246 0.002286 +In 14.63532 0.00707 11.69284 0.000919 -0.001111 -0.000795 +In 14.65008 11.71937 17.55005 -6.0e-5 -0.002047 -0.000126 +In 11.71372 0.00475 14.61531 0.000246 -0.002303 0.002286 +In 11.71937 14.65008 17.55005 -0.002047 -6.0e-5 -0.000126 +In 0.00421 14.63799 5.84399 -0.000171 -0.000693 0.000197 +In 14.63799 0.00421 5.84399 -0.000693 -0.000171 0.000197 +In 17.55652 5.84756 14.61531 0.002303 -0.000246 0.002286 +In 14.64144 5.84584 17.54911 -0.00029 0.001427 0.001004 +In 0.00761 11.71604 2.91868 0.000505 -0.001769 8.5e-5 +In 5.84756 17.55652 14.61531 -0.000246 0.002303 0.002286 +In 5.84584 14.64144 17.54911 0.001427 -0.00029 0.001004 +In 11.71604 0.00761 2.91868 -0.001769 0.000505 8.5e-5 +In 17.5542 2.92596 11.69284 0.001111 -0.000919 -0.000795 +In 11.71543 2.91983 17.54911 -0.001427 0.00029 0.001004 +In 17.55366 5.84523 2.91868 -0.000505 0.001769 8.5e-5 +In 2.92596 17.5542 11.69284 -0.000919 0.001111 -0.000795 +In 17.55706 2.92328 5.84399 0.000171 0.000693 0.000197 +In 2.91983 11.71543 17.54911 0.00029 -0.001427 0.001004 +In 5.84523 17.55366 2.91868 0.001769 -0.000505 8.5e-5 +In 2.92328 17.55706 5.84399 0.000693 0.000171 0.000197 +In 5.84191 2.9112 17.55005 0.002047 6.0e-5 -0.000126 +In 2.9112 5.84191 17.55005 6.0e-5 0.002047 -0.000126 +In -0.0 0.0 8.7649 -0.0 -0.0 0.001851 +In -0.0 8.78064 0.00094 -0.0 -0.0 0.000781 +In 8.78064 0.0 0.00094 -0.0 -0.0 0.000781 +In -0.0 0.0 14.61848 -0.0 -0.0 -0.000783 +In 0.00341 14.6385 17.54611 -0.000157 -0.000952 0.000214 +In 14.6385 0.00341 17.54611 -0.000952 -0.000157 0.000214 +In -0.0 0.0 2.9146 -0.0 -0.0 0.000958 +In 17.55786 2.92277 17.54611 0.000157 0.000952 0.000214 +In 2.92277 17.55786 17.54611 0.000952 0.000157 0.000214 +P 8.78064 8.78064 10.63298 -0.0 -0.0 0.005448 +P 10.45596 10.45596 10.41072 0.010001 0.010001 0.005872 +P 10.32705 7.23422 7.1123 0.003019 -0.003019 -0.000971 +P 7.23422 10.32705 7.1123 -0.003019 0.003019 -0.000971 +P 7.10531 7.10531 10.41072 -0.010001 -0.010001 0.005872 +P 13.1848 10.2421 7.27426 -0.003831 0.000704 0.005098 +P 13.16883 7.33405 10.23174 0.001116 2.3e-5 0.000387 +P 10.2421 13.1848 7.27426 0.000704 -0.003831 0.005098 +P 10.25233 7.30895 13.16379 0.000476 -0.000476 0.003515 +P 7.33405 13.16883 10.23174 2.3e-5 0.001116 0.000387 +P 7.30895 10.25233 13.16379 -0.000476 0.000476 0.003515 +P 10.25406 10.25406 4.32923 -0.000289 -0.000289 0.002524 +P 10.22723 4.39244 10.23174 -2.3e-5 -0.001116 0.000387 +P 4.39244 10.22723 10.23174 -0.001116 -2.3e-5 0.000387 +P 7.30721 7.30721 4.32923 0.000289 0.000289 0.002524 +P 7.31917 4.37648 7.27426 -0.000704 0.003831 0.005098 +P 4.37648 7.31917 7.27426 0.003831 -0.000704 0.005098 +P 13.19933 13.19933 10.23215 -0.0007 -0.0007 0.000961 +P 13.22851 10.26264 13.22674 -0.001483 -0.000232 -0.001539 +P 10.26264 13.22851 13.22674 -0.000232 -0.001483 -0.001539 +P 13.20979 7.3023 4.33314 0.000746 0.000696 -0.000841 +P 13.1505 4.41078 7.31953 0.002618 -0.002618 -0.00188 +P 7.3023 13.20979 4.33314 0.000696 0.000746 -0.000841 +P 4.41078 13.1505 7.31953 -0.002618 0.002618 -0.00188 +P 7.29864 4.33277 13.22674 0.000232 0.001483 -0.001539 +P 4.33277 7.29864 13.22674 0.001483 0.000232 -0.001539 +P 10.25898 4.35148 4.33314 -0.000696 -0.000746 -0.000841 +P 4.35148 10.25898 4.33314 -0.000746 -0.000696 -0.000841 +P 4.36195 4.36195 10.23215 0.0007 0.0007 0.000961 +P 16.09629 10.24648 10.23156 -0.00084 -0.000971 -0.00037 +P 10.24648 16.09629 10.23156 -0.000971 -0.00084 -0.00037 +P 10.24425 10.24425 16.08265 0.001391 0.001391 8.2e-5 +P 16.09875 7.31805 7.30314 -0.000214 0.001498 0.001364 +P 13.17815 13.17815 4.36964 6.0e-6 6.0e-6 0.000109 +P 13.16377 4.39751 13.16493 -0.000107 0.000107 -0.000265 +P 7.31805 16.09875 7.30314 0.001498 -0.000214 0.001364 +P 7.31702 7.31702 16.08265 -0.001391 -0.001391 8.2e-5 +P 4.39751 13.16377 13.16493 0.000107 -0.000107 -0.000265 +P 10.24849 7.31279 1.43512 1.0e-5 -1.0e-5 0.000235 +P 7.31279 10.24849 1.43512 -1.0e-5 1.0e-5 0.000235 +P 10.24322 1.46252 7.30314 -0.001498 0.000214 0.001364 +P 7.3148 1.46498 10.23156 0.000971 0.00084 -0.00037 +P 1.46252 10.24322 7.30314 0.000214 -0.001498 0.001364 +P 1.46498 7.3148 10.23156 0.00084 0.000971 -0.00037 +P 4.38312 4.38312 4.36964 -6.0e-6 -6.0e-6 0.000109 +P 16.10226 13.1753 7.3049 5.0e-5 0.000535 0.000357 +P 13.1753 16.10226 7.3049 0.000535 5.0e-5 0.000357 +P 16.09736 7.31733 13.15734 -0.001262 0.000438 0.001291 +P 13.18479 7.31247 16.09498 0.00164 2.9e-5 -0.001425 +P 7.31733 16.09736 13.15734 0.000438 -0.001262 0.001291 +P 7.31247 13.18479 16.09498 2.9e-5 0.00164 -0.001425 +P 16.10607 10.24666 4.37056 -6.8e-5 -0.001282 -0.001111 +P 16.09205 4.39432 10.23163 0.001471 -0.000858 0.001061 +P 10.24666 16.10607 4.37056 -0.001282 -6.8e-5 -0.001111 +P 10.24881 4.37649 16.09498 -2.9e-5 -0.00164 -0.001425 +P 4.39432 16.09205 10.23163 -0.000858 0.001471 0.001061 +P 4.37649 10.24881 16.09498 -0.00164 -2.9e-5 -0.001425 +P 13.18318 10.24817 1.43754 0.001388 -0.001384 0.000515 +P 10.24817 13.18318 1.43754 -0.001384 0.001388 0.000515 +P 13.16695 1.46922 10.23163 0.000858 -0.001471 0.001061 +P 10.24394 1.46391 13.15734 -0.000438 0.001262 0.001291 +P 1.46922 13.16695 10.23163 -0.001471 0.000858 0.001061 +P 1.46391 10.24394 13.15734 0.001262 -0.000438 0.001291 +P 7.3131 4.37809 1.43754 0.001384 -0.001388 0.000515 +P 7.31461 1.45521 4.37056 0.001282 6.8e-5 -0.001111 +P 4.37809 7.3131 1.43754 -0.001388 0.001384 0.000515 +P 4.38598 1.45902 7.3049 -0.000535 -5.0e-5 0.000357 +P 1.45521 7.31461 4.37056 6.8e-5 0.001282 -0.001111 +P 1.45902 4.38598 7.3049 -5.0e-5 -0.000535 0.000357 +P 16.10296 13.17806 13.15539 -0.000213 0.000172 0.000737 +P 13.17806 16.10296 13.15539 0.000172 -0.000213 0.000737 +P 13.18657 13.18657 16.09791 -0.000744 -0.000744 -0.00223 +P 16.09294 4.38646 4.38586 0.001769 -0.0006 -0.002933 +P 4.38646 16.09294 4.38586 -0.0006 0.001769 -0.002933 +P 4.37471 4.37471 16.09791 0.000744 0.000744 -0.00223 +P 13.18054 4.38073 1.44662 0.000165 -0.000165 -0.000279 +P 13.17482 1.46833 4.38586 0.0006 -0.001769 -0.002933 +P 4.38073 13.18054 1.44662 -0.000165 0.000165 -0.000279 +P 1.46833 13.17482 4.38586 -0.001769 0.0006 -0.002933 +P 4.38322 1.45831 13.15539 -0.000172 0.000213 0.000737 +P 1.45831 4.38322 13.15539 0.000213 -0.000172 0.000737 +P 16.1092 16.1092 10.23678 -0.000342 -0.000342 0.000237 +P 16.12435 10.25618 16.10327 -0.00079 -0.001349 -0.000212 +P 10.25618 16.12435 16.10327 -0.001349 -0.00079 -0.000212 +P 16.10558 7.30782 1.44703 0.00044 0.000535 -0.00047 +P 16.0931 1.46817 7.31084 0.001847 -0.001847 -0.000107 +P 7.30782 16.10558 1.44703 0.000535 0.00044 -0.00047 +P 1.46817 16.0931 7.31084 -0.001847 0.001847 -0.000107 +P 7.30509 1.43692 16.10327 0.001349 0.00079 -0.000212 +P 1.43692 7.30509 16.10327 0.00079 0.001349 -0.000212 +P 10.25346 1.45569 1.44703 -0.000535 -0.00044 -0.00047 +P 1.45569 10.25346 1.44703 -0.00044 -0.000535 -0.00047 +P 1.45208 1.45208 10.23678 0.000342 0.000342 0.000237 +P 16.10224 16.10224 4.38373 -0.000223 -0.000223 -0.000124 +P 16.09799 4.38498 16.08108 -0.000345 0.001068 0.000495 +P 16.10792 13.17967 1.45678 -0.000184 -0.001486 -0.000803 +P 4.38498 16.09799 16.08108 0.001068 -0.000345 0.000495 +P 13.17967 16.10792 1.45678 -0.001486 -0.000184 -0.000803 +P 16.09657 1.4647 13.1587 0.000267 -0.000267 -0.001069 +P 13.1763 1.46329 16.08108 -0.001068 0.000345 0.000495 +P 1.4647 16.09657 13.1587 -0.000267 0.000267 -0.001069 +P 1.46329 13.1763 16.08108 0.000345 -0.001068 0.000495 +P 4.38161 1.45335 1.45678 0.001486 0.000184 -0.000803 +P 1.45335 4.38161 1.45678 0.000184 0.001486 -0.000803 +P 1.45904 1.45904 4.38373 0.000223 0.000223 -0.000124 +P 16.10125 16.10125 16.08512 -0.000461 -0.000461 -0.001085 +P 16.09852 1.46276 1.45281 -0.000453 0.000453 -0.000413 +P 1.46276 16.09852 1.45281 0.000453 -0.000453 -0.000413 +P 1.46003 1.46003 16.08512 0.000461 0.000461 -0.001085 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12111773 stress="-6.11926 0.0 0.0 0.0 -6.11926 0.0 0.0 0.0 -4.67726" pbc="T T T" +In 10.43554 10.43554 10.54874 0.064145 0.064145 0.026879 +In 10.43554 7.12573 7.01253 0.064145 -0.064145 -0.026879 +In 7.12573 10.43554 7.01253 -0.064145 0.064145 -0.026879 +In 7.12573 7.12573 10.54874 -0.064145 -0.064145 0.026879 +In 13.16461 10.21026 7.30982 0.004113 0.018461 0.002322 +In 13.16461 7.35102 10.25145 0.004113 -0.018461 -0.002322 +In 10.21026 13.16461 7.30982 0.018461 0.004113 0.002322 +In 10.24564 7.31564 13.18861 0.00224 -0.00224 -0.004347 +In 7.35102 13.16461 10.25145 -0.018461 0.004113 -0.002322 +In 7.31564 10.24564 13.18861 -0.00224 0.00224 -0.004347 +In 10.24564 10.24564 4.37267 0.00224 0.00224 0.004347 +In 10.21026 4.39666 10.25145 0.018461 -0.004113 -0.002322 +In 4.39666 10.21026 10.25145 -0.004113 0.018461 -0.002322 +In 7.31564 7.31564 4.37267 -0.00224 -0.00224 0.004347 +In 7.35102 4.39666 7.30982 -0.018461 -0.004113 0.002322 +In 4.39666 7.35102 7.30982 -0.004113 -0.018461 0.002322 +In 13.16303 13.16303 10.23264 -0.001293 -0.001293 0.013434 +In 13.26234 10.26365 13.26994 -0.000888 0.024433 0.000631 +In 10.26365 13.26234 13.26994 0.024433 -0.000888 0.000631 +In 13.26234 7.29763 4.29134 -0.000888 -0.024433 -0.000631 +In 13.16303 4.39825 7.32864 -0.001293 0.001293 -0.013434 +In 7.29763 13.26234 4.29134 -0.024433 -0.000888 -0.000631 +In 4.39825 13.16303 7.32864 0.001293 -0.001293 -0.013434 +In 7.29763 4.29894 13.26994 -0.024433 0.000888 0.000631 +In 4.29894 7.29763 13.26994 0.000888 -0.024433 0.000631 +In 10.26365 4.29894 4.29134 0.024433 0.000888 -0.000631 +In 4.29894 10.26365 4.29134 0.000888 0.024433 -0.000631 +In 4.39825 4.39825 10.23264 0.001293 0.001293 0.013434 +In 16.09924 10.24856 10.24907 -0.001205 0.001431 0.001448 +In 10.24856 16.09924 10.24907 0.001431 -0.001205 0.001448 +In 10.25005 10.25005 16.09837 0.002783 0.002783 0.000703 +In 16.09924 7.31271 7.3122 -0.001205 -0.001431 -0.001448 +In 13.16774 13.16774 4.39082 0.002501 0.002501 0.000715 +In 13.16774 4.39353 13.17045 0.002501 -0.002501 -0.000715 +In 7.31271 16.09924 7.3122 -0.001431 -0.001205 -0.001448 +In 7.31123 7.31123 16.09837 -0.002783 -0.002783 0.000703 +In 4.39353 13.16774 13.17045 -0.002501 0.002501 -0.000715 +In 10.25005 7.31123 1.46291 0.002783 -0.002783 -0.000703 +In 7.31123 10.25005 1.46291 -0.002783 0.002783 -0.000703 +In 10.24856 1.46203 7.3122 0.001431 0.001205 -0.001448 +In 7.31271 1.46203 10.24907 -0.001431 0.001205 0.001448 +In 1.46203 10.24856 7.3122 0.001205 0.001431 -0.001448 +In 1.46203 7.31271 10.24907 0.001205 -0.001431 0.001448 +In 4.39353 4.39353 4.39082 -0.002501 -0.002501 0.000715 +In 16.0902 13.16466 7.31893 0.006714 0.003551 -0.002526 +In 13.16466 16.0902 7.31893 0.003551 0.006714 -0.002526 +In 16.09966 7.31296 13.16885 0.000223 -0.003517 0.000979 +In 13.17685 7.30926 16.11255 0.002778 -0.001381 -0.000686 +In 7.31296 16.09966 13.16885 -0.003517 0.000223 0.000979 +In 7.30926 13.17685 16.11255 -0.001381 0.002778 -0.000686 +In 16.09966 10.24831 4.39242 0.000223 0.003517 -0.000979 +In 16.0902 4.39662 10.24235 0.006714 -0.003551 0.002526 +In 10.24831 16.09966 4.39242 0.003517 0.000223 -0.000979 +In 10.25201 4.38442 16.11255 0.001381 -0.002778 -0.000686 +In 4.39662 16.0902 10.24235 -0.003551 0.006714 0.002526 +In 4.38442 10.25201 16.11255 -0.002778 0.001381 -0.000686 +In 13.17685 10.25201 1.44872 0.002778 0.001381 0.000686 +In 10.25201 13.17685 1.44872 0.001381 0.002778 0.000686 +In 13.16466 1.47107 10.24235 0.003551 -0.006714 0.002526 +In 10.24831 1.46162 13.16885 0.003517 -0.000223 0.000979 +In 1.47107 13.16466 10.24235 -0.006714 0.003551 0.002526 +In 1.46162 10.24831 13.16885 -0.000223 0.003517 0.000979 +In 7.30926 4.38442 1.44872 -0.001381 -0.002778 0.000686 +In 7.31296 1.46162 4.39242 -0.003517 -0.000223 -0.000979 +In 4.38442 7.30926 1.44872 -0.002778 -0.001381 0.000686 +In 4.39662 1.47107 7.31893 -0.003551 -0.006714 -0.002526 +In 1.46162 7.31296 4.39242 -0.000223 -0.003517 -0.000979 +In 1.47107 4.39662 7.31893 -0.006714 -0.003551 -0.002526 +In 16.10288 13.18552 13.16018 -0.004267 -0.004951 0.005315 +In 13.18552 16.10288 13.16018 -0.004951 -0.004267 0.005315 +In 13.19165 13.19165 16.11564 -0.000512 -0.000512 -0.007949 +In 16.10288 4.37576 4.40109 -0.004267 0.004951 -0.005315 +In 4.37576 16.10288 4.40109 0.004951 -0.004267 -0.005315 +In 4.36963 4.36963 16.11564 0.000512 0.000512 -0.007949 +In 13.19165 4.36963 1.44563 -0.000512 0.000512 0.007949 +In 13.18552 1.45839 4.40109 -0.004951 0.004267 -0.005315 +In 4.36963 13.19165 1.44563 0.000512 -0.000512 0.007949 +In 1.45839 13.18552 4.40109 0.004267 -0.004951 -0.005315 +In 4.37576 1.45839 13.16018 0.004951 0.004267 0.005315 +In 1.45839 4.37576 13.16018 0.004267 0.004951 0.005315 +In 16.09691 16.09691 10.2378 0.002664 0.002664 0.00391 +In 16.12453 10.2593 16.11751 -0.00015 0.013729 -0.002559 +In 10.2593 16.12453 16.11751 0.013729 -0.00015 -0.002559 +In 16.12453 7.30198 1.44376 -0.00015 -0.013729 0.002559 +In 16.09691 1.46436 7.32347 0.002664 -0.002664 -0.00391 +In 7.30198 16.12453 1.44376 -0.013729 -0.00015 0.002559 +In 1.46436 16.09691 7.32347 -0.002664 0.002664 -0.00391 +In 7.30198 1.43675 16.11751 -0.013729 0.00015 -0.002559 +In 1.43675 7.30198 16.11751 0.00015 -0.013729 -0.002559 +In 10.2593 1.43675 1.44376 0.013729 0.00015 0.002559 +In 1.43675 10.2593 1.44376 0.00015 0.013729 0.002559 +In 1.46436 1.46436 10.2378 -0.002664 -0.002664 0.00391 +In 16.10014 16.10014 4.39949 0.001813 0.001813 -0.003686 +In 16.1033 4.37957 16.08518 0.003047 0.000542 0.004365 +In 16.1033 13.18171 1.47609 0.003047 -0.000542 -0.004365 +In 4.37957 16.1033 16.08518 0.000542 0.003047 0.004365 +In 13.18171 16.1033 1.47609 -0.000542 0.003047 -0.004365 +In 16.10014 1.46113 13.16178 0.001813 -0.001813 0.003686 +In 13.18171 1.45798 16.08518 -0.000542 -0.003047 0.004365 +In 1.46113 16.10014 13.16178 -0.001813 0.001813 0.003686 +In 1.45798 13.18171 16.08518 -0.003047 -0.000542 0.004365 +In 4.37957 1.45798 1.47609 0.000542 -0.003047 -0.004365 +In 1.45798 4.37957 1.47609 -0.003047 0.000542 -0.004365 +In 1.46113 1.46113 4.39949 -0.001813 -0.001813 -0.003686 +In 16.10163 16.10163 16.0971 -0.001113 -0.001113 -0.000565 +In 16.10163 1.45964 1.46417 -0.001113 0.001113 0.000565 +In 1.45964 16.10163 1.46417 0.001113 -0.001113 0.000565 +In 1.45964 1.45964 16.0971 0.001113 0.001113 -0.000565 +P 8.78064 8.78064 9.80924 0.0 0.0 -0.084684 +P 8.78064 8.78064 7.75204 0.0 0.0 0.084684 +P 11.69201 11.69201 8.76463 -0.003619 -0.003619 0.018372 +P 11.82187 8.78696 11.84494 -0.028555 -0.016523 -0.01662 +P 8.78696 11.82187 11.84494 -0.016523 -0.028555 -0.01662 +P 11.82187 8.77432 5.71633 -0.028555 0.016523 0.01662 +P 11.69201 5.86926 8.79665 -0.003619 0.003619 -0.018372 +P 8.77432 11.82187 5.71633 0.016523 -0.028555 0.01662 +P 8.77432 5.7394 11.84494 0.016523 0.028555 -0.01662 +P 5.86926 11.69201 8.79665 0.003619 -0.003619 -0.018372 +P 5.7394 8.77432 11.84494 0.028555 0.016523 -0.01662 +P 8.78696 5.7394 5.71633 -0.016523 0.028555 0.01662 +P 5.7394 8.78696 5.71633 0.028555 -0.016523 0.01662 +P 5.86926 5.86926 8.76463 0.003619 0.003619 0.018372 +P 14.64145 8.78064 8.78064 0.002815 0.0 0.0 +P 8.78064 14.64145 8.78064 0.0 0.002815 0.0 +P 8.78064 8.78064 14.64212 0.0 0.0 0.007709 +P 8.78064 8.78064 2.91915 0.0 0.0 -0.007709 +P 8.78064 2.91983 8.78064 0.0 -0.002815 0.0 +P 2.91983 8.78064 8.78064 -0.002815 0.0 0.0 +P 14.63724 11.71459 11.71065 -0.001664 -0.000803 0.003069 +P 11.71459 14.63724 11.71065 -0.000803 -0.001664 0.003069 +P 11.72853 11.72853 14.66467 -0.000901 -0.000901 -0.008352 +P 14.62363 11.70054 5.85982 0.004186 0.000765 -0.007358 +P 11.70054 14.62363 5.85982 0.000765 0.004186 -0.007358 +P 14.62363 5.86074 11.70146 0.004186 -0.000765 0.007358 +P 11.71251 5.84876 14.64857 0.004818 -0.004818 0.004545 +P 5.86074 14.62363 11.70146 -0.000765 0.004186 0.007358 +P 5.84876 11.71251 14.64857 -0.004818 0.004818 0.004545 +P 14.63724 5.84669 5.85063 -0.001664 0.000803 -0.003069 +P 11.71251 11.71251 2.9127 0.004818 0.004818 -0.004545 +P 11.70054 2.93765 11.70146 0.000765 -0.004186 0.007358 +P 5.84669 14.63724 5.85063 0.000803 -0.001664 -0.003069 +P 5.83275 5.83275 14.66467 0.000901 0.000901 -0.008352 +P 2.93765 11.70054 11.70146 -0.004186 0.000765 0.007358 +P 11.72853 5.83275 2.89661 -0.000901 0.000901 0.008352 +P 11.71459 2.92403 5.85063 -0.000803 0.001664 -0.003069 +P 5.83275 11.72853 2.89661 0.000901 -0.000901 0.008352 +P 2.92403 11.71459 5.85063 0.001664 -0.000803 -0.003069 +P 5.84669 2.92403 11.71065 0.000803 0.001664 0.003069 +P 2.92403 5.84669 11.71065 0.001664 0.000803 0.003069 +P 5.84876 5.84876 2.9127 -0.004818 -0.004818 -0.004545 +P 5.86074 2.93765 5.85982 -0.000765 -0.004186 -0.007358 +P 2.93765 5.86074 5.85982 -0.004186 -0.000765 -0.007358 +P 14.63034 14.63034 8.78267 0.003509 0.003509 -0.005282 +P 14.68778 8.7643 14.69184 -0.00891 -0.004991 -0.010146 +P 8.7643 14.68778 14.69184 -0.004991 -0.00891 -0.010146 +P 14.68778 8.79698 2.86943 -0.00891 0.004991 0.010146 +P 14.63034 2.93093 8.7786 0.003509 -0.003509 0.005282 +P 8.79698 14.68778 2.86943 0.004991 -0.00891 0.010146 +P 8.79698 2.8735 14.69184 0.004991 0.00891 -0.010146 +P 2.93093 14.63034 8.7786 -0.003509 0.003509 0.005282 +P 2.8735 8.79698 14.69184 0.00891 0.004991 -0.010146 +P 8.7643 2.8735 2.86943 -0.004991 0.00891 0.010146 +P 2.8735 8.7643 2.86943 0.00891 -0.004991 0.010146 +P 2.93093 2.93093 8.78267 -0.003509 -0.003509 -0.005282 +P 0.0 11.70669 8.78064 0.0 0.004654 0.0 +P 0.0 8.78064 11.70765 0.0 0.0 0.004463 +P 11.70669 0.0 8.78064 0.004654 0.0 0.0 +P 8.78064 0.0 11.70765 0.0 0.0 0.004463 +P 11.70838 8.78064 0.0 0.008642 0.0 0.0 +P 8.78064 11.70838 0.0 0.0 0.008642 0.0 +P 0.0 8.78064 5.85363 0.0 0.0 -0.004463 +P 0.0 5.85459 8.78064 0.0 -0.004654 0.0 +P 8.78064 0.0 5.85363 0.0 0.0 -0.004463 +P 5.85459 0.0 8.78064 -0.004654 0.0 0.0 +P 8.78064 5.85289 0.0 0.0 -0.008642 0.0 +P 5.85289 8.78064 0.0 -0.008642 0.0 0.0 +P 14.64238 14.64238 14.62939 -0.000465 -0.000465 0.001045 +P 14.63727 14.63727 2.93949 -8.0e-6 -8.0e-6 -0.001152 +P 14.63727 2.92401 14.62178 -8.0e-6 8.0e-6 0.001152 +P 2.92401 14.63727 14.62178 8.0e-6 -8.0e-6 0.001152 +P 14.64238 2.91889 2.93189 -0.000465 0.000465 -0.001045 +P 2.91889 14.64238 2.93189 0.000465 -0.000465 -0.001045 +P 2.91889 2.91889 14.62939 0.000465 0.000465 0.001045 +P 2.92401 2.92401 2.93949 8.0e-6 8.0e-6 -0.001152 +P 0.00611 14.6374 11.69527 -0.001049 -0.000216 0.000888 +P 17.55933 11.71814 14.62388 -0.001696 -0.001876 0.005179 +P 14.6374 0.00611 11.69527 -0.000216 -0.001049 0.000888 +P 14.65044 11.72119 0.00584 0.002496 -0.001604 -0.003255 +P 11.71814 17.55933 14.62388 -0.001876 -0.001696 0.005179 +P 11.72119 14.65044 0.00584 -0.001604 0.002496 -0.003255 +P 17.55517 14.6374 5.866 0.001049 -0.000216 -0.000888 +P 14.6374 17.55517 5.866 -0.000216 0.001049 -0.000888 +P 0.00195 5.84314 14.62388 0.001696 0.001876 0.005179 +P 14.65044 5.84008 17.55544 0.002496 0.001604 0.003255 +P 0.00195 11.71814 2.9374 0.001696 -0.001876 -0.005179 +P 5.84314 0.00195 14.62388 0.001876 0.001696 0.005179 +P 5.84008 14.65044 17.55544 0.001604 0.002496 0.003255 +P 11.71814 0.00195 2.9374 -0.001876 0.001696 -0.005179 +P 17.55517 2.92388 11.69527 0.001049 0.000216 0.000888 +P 11.72119 2.91083 17.55544 -0.001604 -0.002496 0.003255 +P 17.55933 5.84314 2.9374 -0.001696 0.001876 -0.005179 +P 2.92388 17.55517 11.69527 0.000216 0.001049 0.000888 +P 0.00611 2.92388 5.866 -0.001049 0.000216 -0.000888 +P 2.91083 11.72119 17.55544 -0.002496 -0.001604 0.003255 +P 5.84314 17.55933 2.9374 0.001876 -0.001696 -0.005179 +P 2.92388 0.00611 5.866 0.000216 -0.001049 -0.000888 +P 5.84008 2.91083 0.00584 0.001604 -0.002496 -0.003255 +P 2.91083 5.84008 0.00584 -0.002496 0.001604 -0.003255 +P 0.0 0.0 8.78064 0.0 0.0 0.0 +P 0.0 8.78064 0.0 0.0 0.0 0.0 +P 8.78064 0.0 0.0 0.0 0.0 0.0 +P 0.0 0.0 14.62878 0.0 0.0 -0.001136 +P 0.0 14.63786 0.0 0.0 0.00171 0.0 +P 14.63786 0.0 0.0 0.00171 0.0 0.0 +P 0.0 0.0 2.9325 0.0 0.0 0.001136 +P 0.0 2.92342 0.0 0.0 -0.00171 0.0 +P 2.92342 0.0 0.0 -0.00171 0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12591259 stress="-6.11305 0.0 0.0 0.0 -6.11305 0.0 0.0 0.0 -4.58146" pbc="T T T" +In 10.44027 10.44027 10.55134 0.010537 0.010537 0.00855 +In 10.44027 7.12101 7.00993 0.010537 -0.010537 -0.00855 +In 7.12101 10.44027 7.00993 -0.010537 0.010537 -0.00855 +In 7.12101 7.12101 10.55134 -0.010537 -0.010537 0.00855 +In 13.16745 10.21594 7.31126 -0.001891 0.006102 0.004157 +In 13.16745 7.34534 10.25002 -0.001891 -0.006102 -0.004157 +In 10.21594 13.16745 7.31126 0.006102 -0.001891 0.004157 +In 10.24568 7.3156 13.1908 0.000147 -0.000147 -0.000177 +In 7.34534 13.16745 10.25002 -0.006102 -0.001891 -0.004157 +In 7.3156 10.24568 13.1908 -0.000147 0.000147 -0.000177 +In 10.24568 10.24568 4.37048 0.000147 0.000147 0.000177 +In 10.21594 4.39383 10.25002 0.006102 0.001891 -0.004157 +In 4.39383 10.21594 10.25002 0.001891 0.006102 -0.004157 +In 7.3156 7.3156 4.37048 -0.000147 -0.000147 0.000177 +In 7.34534 4.39383 7.31126 -0.006102 0.001891 0.004157 +In 4.39383 7.34534 7.31126 0.001891 -0.006102 0.004157 +In 13.1672 13.1672 10.2364 -0.002216 -0.002216 0.000872 +In 13.25887 10.26442 13.26598 -0.003781 -0.001365 -0.002804 +In 10.26442 13.25887 13.26598 -0.001365 -0.003781 -0.002804 +In 13.25887 7.29685 4.2953 -0.003781 0.001365 0.002804 +In 13.1672 4.39407 7.32487 -0.002216 0.002216 -0.000872 +In 7.29685 13.25887 4.2953 0.001365 -0.003781 0.002804 +In 4.39407 13.1672 7.32487 0.002216 -0.002216 -0.000872 +In 7.29685 4.3024 13.26598 0.001365 0.003781 -0.002804 +In 4.3024 7.29685 13.26598 0.003781 0.001365 -0.002804 +In 10.26442 4.3024 4.2953 -0.001365 0.003781 0.002804 +In 4.3024 10.26442 4.2953 0.003781 -0.001365 0.002804 +In 4.39407 4.39407 10.2364 0.002216 0.002216 0.000872 +In 16.09961 10.24823 10.24914 0.000114 0.000244 0.000363 +In 10.24823 16.09961 10.24914 0.000244 0.000114 0.000363 +In 10.25085 10.25085 16.10074 -0.000301 -0.000301 -0.001194 +In 16.09961 7.31305 7.31213 0.000114 -0.000244 -0.000363 +In 13.16935 13.16935 4.38966 -0.001346 -0.001346 0.000372 +In 13.16935 4.39193 13.17162 -0.001346 0.001346 -0.000372 +In 7.31305 16.09961 7.31213 -0.000244 0.000114 -0.000363 +In 7.31043 7.31043 16.10074 0.000301 0.000301 -0.001194 +In 4.39193 13.16935 13.17162 0.001346 -0.001346 -0.000372 +In 10.25085 7.31043 1.46053 -0.000301 0.000301 0.001194 +In 7.31043 10.25085 1.46053 0.000301 -0.000301 0.001194 +In 10.24823 1.46166 7.31213 0.000244 -0.000114 -0.000363 +In 7.31305 1.46166 10.24914 -0.000244 -0.000114 0.000363 +In 1.46166 10.24823 7.31213 -0.000114 0.000244 -0.000363 +In 1.46166 7.31305 10.24914 -0.000114 -0.000244 0.000363 +In 4.39193 4.39193 4.38966 0.001346 0.001346 0.000372 +In 16.09245 13.16687 7.31792 0.002709 -0.002152 -0.001997 +In 13.16687 16.09245 7.31792 -0.002152 0.002709 -0.001997 +In 16.09981 7.31284 13.17025 0.001422 -0.000941 -0.001199 +In 13.17897 7.30884 16.11164 -0.002896 -0.000115 0.000486 +In 7.31284 16.09981 13.17025 -0.000941 0.001422 -0.001199 +In 7.30884 13.17897 16.11164 -0.000115 -0.002896 0.000486 +In 16.09981 10.24843 4.39102 0.001422 0.000941 0.001199 +In 16.09245 4.39441 10.24336 0.002709 0.002152 0.001997 +In 10.24843 16.09981 4.39102 0.000941 0.001422 0.001199 +In 10.25244 4.38231 16.11164 0.000115 0.002896 0.000486 +In 4.39441 16.09245 10.24336 0.002152 0.002709 0.001997 +In 4.38231 10.25244 16.11164 0.002896 0.000115 0.000486 +In 13.17897 10.25244 1.44963 -0.002896 0.000115 -0.000486 +In 10.25244 13.17897 1.44963 0.000115 -0.002896 -0.000486 +In 13.16687 1.46883 10.24336 -0.002152 -0.002709 0.001997 +In 10.24843 1.46146 13.17025 0.000941 -0.001422 -0.001199 +In 1.46883 13.16687 10.24336 -0.002709 -0.002152 0.001997 +In 1.46146 10.24843 13.17025 -0.001422 0.000941 -0.001199 +In 7.30884 4.38231 1.44963 -0.000115 0.002896 -0.000486 +In 7.31284 1.46146 4.39102 -0.000941 -0.001422 0.001199 +In 4.38231 7.30884 1.44963 0.002896 -0.000115 -0.000486 +In 4.39441 1.46883 7.31792 0.002152 -0.002709 -0.001997 +In 1.46146 7.31284 4.39102 -0.001422 -0.000941 0.001199 +In 1.46883 4.39441 7.31792 -0.002709 0.002152 -0.001997 +In 16.1023 13.18414 13.1626 0.001666 -0.00244 0.001078 +In 13.18414 16.1023 13.1626 -0.00244 0.001666 0.001078 +In 13.19107 13.19107 16.11355 -0.004154 -0.004154 -0.001318 +In 16.1023 4.37713 4.39868 0.001666 0.00244 -0.001078 +In 4.37713 16.1023 4.39868 0.00244 0.001666 -0.001078 +In 4.37021 4.37021 16.11355 0.004154 0.004154 -0.001318 +In 13.19107 4.37021 1.44772 -0.004154 0.004154 0.001318 +In 13.18414 1.45897 4.39868 -0.00244 -0.001666 -0.001078 +In 4.37021 13.19107 1.44772 0.004154 -0.004154 0.001318 +In 1.45897 13.18414 4.39868 -0.001666 -0.00244 -0.001078 +In 4.37713 1.45897 13.1626 0.00244 -0.001666 0.001078 +In 1.45897 4.37713 13.1626 -0.001666 0.00244 0.001078 +In 16.09738 16.09738 10.23881 0.004097 0.004097 0.00155 +In 16.12344 10.259 16.11633 0.000568 -0.000204 0.000446 +In 10.259 16.12344 16.11633 -0.000204 0.000568 0.000446 +In 16.12344 7.30227 1.44494 0.000568 0.000204 -0.000446 +In 16.09738 1.46389 7.32247 0.004097 -0.004097 -0.00155 +In 7.30227 16.12344 1.44494 0.000204 0.000568 -0.000446 +In 1.46389 16.09738 7.32247 -0.004097 0.004097 -0.00155 +In 7.30227 1.43784 16.11633 0.000204 -0.000568 0.000446 +In 1.43784 7.30227 16.11633 -0.000568 0.000204 0.000446 +In 10.259 1.43784 1.44494 -0.000204 -0.000568 -0.000446 +In 1.43784 10.259 1.44494 -0.000568 -0.000204 -0.000446 +In 1.46389 1.46389 10.23881 -0.004097 -0.004097 0.00155 +In 16.10027 16.10027 4.39807 0.000499 0.000499 -0.000992 +In 16.1035 4.3793 16.08729 0.000409 0.002336 0.001815 +In 16.1035 13.18197 1.47398 0.000409 -0.002336 -0.001815 +In 4.3793 16.1035 16.08729 0.002336 0.000409 0.001815 +In 13.18197 16.1035 1.47398 -0.002336 0.000409 -0.001815 +In 16.10027 1.461 13.16321 0.000499 -0.000499 0.000992 +In 13.18197 1.45777 16.08729 -0.002336 -0.000409 0.001815 +In 1.461 16.10027 13.16321 -0.000499 0.000499 0.000992 +In 1.45777 13.18197 16.08729 -0.000409 -0.002336 0.001815 +In 4.3793 1.45777 1.47398 0.002336 -0.000409 -0.001815 +In 1.45777 4.3793 1.47398 -0.000409 0.002336 -0.001815 +In 1.461 1.461 4.39807 -0.000499 -0.000499 -0.000992 +In 16.10162 16.10162 16.09684 0.000199 0.000199 0.000571 +In 16.10162 1.45965 1.46443 0.000199 -0.000199 -0.000571 +In 1.45965 16.10162 1.46443 -0.000199 0.000199 -0.000571 +In 1.45965 1.45965 16.09684 -0.000199 -0.000199 0.000571 +P 8.78064 8.78064 9.80736 -0.0 -0.0 -0.000249 +P 8.78064 8.78064 7.75391 -0.0 -0.0 0.000249 +P 11.69606 11.69606 8.76904 0.001961 0.001961 0.003169 +P 11.82013 8.78162 11.84132 -0.007637 0.007212 -0.005466 +P 8.78162 11.82013 11.84132 0.007212 -0.007637 -0.005466 +P 11.82013 8.77966 5.71995 -0.007637 -0.007212 0.005466 +P 11.69606 5.86522 8.79224 0.001961 -0.001961 -0.003169 +P 8.77966 11.82013 5.71995 -0.007212 -0.007637 0.005466 +P 8.77966 5.74114 11.84132 -0.007212 0.007637 -0.005466 +P 5.86522 11.69606 8.79224 -0.001961 0.001961 -0.003169 +P 5.74114 8.77966 11.84132 0.007637 -0.007212 -0.005466 +P 8.78162 5.74114 5.71995 0.007212 0.007637 0.005466 +P 5.74114 8.78162 5.71995 0.007637 0.007212 0.005466 +P 5.86522 5.86522 8.76904 -0.001961 -0.001961 0.003169 +P 14.64139 8.78064 8.78064 0.003228 -0.0 0.0 +P 8.78064 14.64139 8.78064 -0.0 0.003228 0.0 +P 8.78064 8.78064 14.64531 -0.0 -0.0 0.000757 +P 8.78064 8.78064 2.91596 -0.0 -0.0 -0.000757 +P 8.78064 2.91989 8.78064 -0.0 -0.003228 0.0 +P 2.91989 8.78064 8.78064 -0.003228 -0.0 0.0 +P 14.63798 11.71437 11.71142 0.003251 0.001356 0.000297 +P 11.71437 14.63798 11.71142 0.001356 0.003251 0.000297 +P 11.72747 11.72747 14.6628 0.00031 0.00031 -0.000773 +P 14.62595 11.70252 5.85809 0.002892 0.004423 -0.000574 +P 11.70252 14.62595 5.85809 0.004423 0.002892 -0.000574 +P 14.62595 5.85876 11.70319 0.002892 -0.004423 0.000574 +P 11.71363 5.84765 14.64916 0.003402 -0.003402 0.003203 +P 5.85876 14.62595 11.70319 -0.004423 0.002892 0.000574 +P 5.84765 11.71363 14.64916 -0.003402 0.003402 0.003203 +P 14.63798 5.8469 5.84986 0.003251 -0.001356 -0.000297 +P 11.71363 11.71363 2.91211 0.003402 0.003402 -0.003203 +P 11.70252 2.93532 11.70319 0.004423 -0.002892 0.000574 +P 5.8469 14.63798 5.84986 -0.001356 0.003251 -0.000297 +P 5.83381 5.83381 14.6628 -0.00031 -0.00031 -0.000773 +P 2.93532 11.70252 11.70319 -0.002892 0.004423 0.000574 +P 11.72747 5.83381 2.89848 0.00031 -0.00031 0.000773 +P 11.71437 2.9233 5.84986 0.001356 -0.003251 -0.000297 +P 5.83381 11.72747 2.89848 -0.00031 0.00031 0.000773 +P 2.9233 11.71437 5.84986 -0.003251 0.001356 -0.000297 +P 5.8469 2.9233 11.71142 -0.001356 -0.003251 0.000297 +P 2.9233 5.8469 11.71142 -0.003251 -0.001356 0.000297 +P 5.84765 5.84765 2.91211 -0.003402 -0.003402 -0.003203 +P 5.85876 2.93532 5.85809 -0.004423 -0.002892 -0.000574 +P 2.93532 5.85876 5.85809 -0.002892 -0.004423 -0.000574 +P 14.63216 14.63216 8.78171 0.002277 0.002277 -0.002589 +P 14.68527 8.76552 14.68852 0.000911 -0.000622 0.000222 +P 8.76552 14.68527 14.68852 -0.000622 0.000911 0.000222 +P 14.68527 8.79576 2.87275 0.000911 0.000622 -0.000222 +P 14.63216 2.92912 8.77956 0.002277 -0.002277 0.002589 +P 8.79576 14.68527 2.87275 0.000622 0.000911 -0.000222 +P 8.79576 2.87601 14.68852 0.000622 -0.000911 0.000222 +P 2.92912 14.63216 8.77956 -0.002277 0.002277 0.002589 +P 2.87601 8.79576 14.68852 -0.000911 0.000622 0.000222 +P 8.76552 2.87601 2.87275 -0.000622 -0.000911 -0.000222 +P 2.87601 8.76552 2.87275 -0.000911 -0.000622 -0.000222 +P 2.92912 2.92912 8.78171 -0.002277 -0.002277 -0.002589 +P 0.0 11.70745 8.78064 -0.0 0.002384 0.0 +P 0.0 8.78064 11.70884 -0.0 -0.0 0.001208 +P 11.70745 0.0 8.78064 0.002384 -0.0 0.0 +P 8.78064 0.0 11.70884 -0.0 -0.0 0.001208 +P 11.711 8.78064 -0.0 0.005339 -0.0 0.0 +P 8.78064 11.711 -0.0 -0.0 0.005339 0.0 +P 0.0 8.78064 5.85244 -0.0 -0.0 -0.001208 +P 0.0 5.85382 8.78064 -0.0 -0.002384 0.0 +P 8.78064 0.0 5.85244 -0.0 -0.0 -0.001208 +P 5.85382 0.0 8.78064 -0.002384 -0.0 0.0 +P 8.78064 5.85028 -0.0 -0.0 -0.005339 0.0 +P 5.85028 8.78064 -0.0 -0.005339 -0.0 0.0 +P 14.6423 14.6423 14.63001 -0.000163 -0.000163 0.000597 +P 14.63789 14.63789 2.93739 0.000245 0.000245 -0.00087 +P 14.63789 2.92339 14.62388 0.000245 -0.000245 0.00087 +P 2.92339 14.63789 14.62388 -0.000245 0.000245 0.00087 +P 14.6423 2.91897 2.93126 -0.000163 0.000163 -0.000597 +P 2.91897 14.6423 2.93126 0.000163 -0.000163 -0.000597 +P 2.91897 2.91897 14.63001 0.000163 0.000163 0.000597 +P 2.92339 2.92339 2.93739 -0.000245 -0.000245 -0.00087 +P 0.00468 14.63779 11.69755 -0.000623 -0.000583 0.00175 +P 17.55971 11.71804 14.62588 0.00132 -0.000121 0.00094 +P 14.63779 0.00468 11.69755 -0.000583 -0.000623 0.00175 +P 14.65049 11.72124 0.00436 -0.001412 -0.000349 -0.000873 +P 11.71804 17.55971 14.62588 -0.000121 0.00132 0.00094 +P 11.72124 14.65049 0.00436 -0.000349 -0.001412 -0.000873 +P 17.5566 14.63779 5.86373 0.000623 -0.000583 -0.00175 +P 14.63779 17.5566 5.86373 -0.000583 0.000623 -0.00175 +P 0.00157 5.84324 14.62588 -0.00132 0.000121 0.00094 +P 14.65049 5.84003 17.55691 -0.001412 0.000349 0.000873 +P 0.00157 11.71804 2.9354 -0.00132 -0.000121 -0.00094 +P 5.84324 0.00157 14.62588 0.000121 -0.00132 0.00094 +P 5.84003 14.65049 17.55691 0.000349 -0.001412 0.000873 +P 11.71804 0.00157 2.9354 -0.000121 -0.00132 -0.00094 +P 17.5566 2.92349 11.69755 0.000623 0.000583 0.00175 +P 11.72124 2.91079 17.55691 -0.000349 0.001412 0.000873 +P 17.55971 5.84324 2.9354 0.00132 0.000121 -0.00094 +P 2.92349 17.5566 11.69755 0.000583 0.000623 0.00175 +P 0.00468 2.92349 5.86373 -0.000623 0.000583 -0.00175 +P 2.91079 11.72124 17.55691 0.001412 -0.000349 0.000873 +P 5.84324 17.55971 2.9354 0.000121 0.00132 -0.00094 +P 2.92349 0.00468 5.86373 0.000583 -0.000623 -0.00175 +P 5.84003 2.91079 0.00436 0.000349 0.001412 -0.000873 +P 2.91079 5.84003 0.00436 0.001412 0.000349 -0.000873 +P 0.0 0.0 8.78064 -0.0 -0.0 0.0 +P 0.0 8.78064 -0.0 -0.0 -0.0 0.0 +P 8.78064 0.0 -0.0 -0.0 -0.0 0.0 +P 0.0 0.0 14.62933 -0.0 -0.0 1.9e-5 +P 0.0 14.63894 -0.0 -0.0 0.000975 0.0 +P 14.63894 0.0 -0.0 0.000975 -0.0 0.0 +P 0.0 0.0 2.93195 -0.0 -0.0 -1.9e-5 +P 0.0 2.92233 -0.0 -0.0 -0.000975 0.0 +P 2.92233 0.0 -0.0 -0.000975 -0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12602943 stress="-6.10081 0.0 -0.0 0.0 -6.10081 -0.0 -0.0 -0.0 -4.60134" pbc="T T T" +In 10.43982 10.43982 10.55088 0.016576 0.016576 0.009224 +In 10.43982 7.12145 7.01039 0.016576 -0.016576 -0.009224 +In 7.12145 10.43982 7.01039 -0.016576 0.016576 -0.009224 +In 7.12145 7.12145 10.55088 -0.016576 -0.016576 0.009224 +In 13.16815 10.21745 7.31192 -0.003209 0.002404 0.001044 +In 13.16815 7.34383 10.24936 -0.003209 -0.002404 -0.001044 +In 10.21745 13.16815 7.31192 0.002404 -0.003209 0.001044 +In 10.24571 7.31556 13.19137 0.000558 -0.000558 -0.000361 +In 7.34383 13.16815 10.24936 -0.002404 -0.003209 -0.001044 +In 7.31556 10.24571 13.19137 -0.000558 0.000558 -0.000361 +In 10.24571 10.24571 4.36991 0.000558 0.000558 0.000361 +In 10.21745 4.39313 10.24936 0.002404 0.003209 -0.001044 +In 4.39313 10.21745 10.24936 0.003209 0.002404 -0.001044 +In 7.31556 7.31556 4.36991 -0.000558 -0.000558 0.000361 +In 7.34383 4.39313 7.31192 -0.002404 0.003209 0.001044 +In 4.39313 7.34383 7.31192 0.003209 -0.002404 0.001044 +In 13.16841 13.16841 10.23726 -0.001525 -0.001525 -0.001341 +In 13.25787 10.26413 13.26489 -0.000528 -0.002784 -0.001715 +In 10.26413 13.25787 13.26489 -0.002784 -0.000528 -0.001715 +In 13.25787 7.29715 4.29639 -0.000528 0.002784 0.001715 +In 13.16841 4.39286 7.32401 -0.001525 0.001525 0.001341 +In 7.29715 13.25787 4.29639 0.002784 -0.000528 0.001715 +In 4.39286 13.16841 7.32401 0.001525 -0.001525 0.001341 +In 7.29715 4.30341 13.26489 0.002784 0.000528 -0.001715 +In 4.30341 7.29715 13.26489 0.000528 0.002784 -0.001715 +In 10.26413 4.30341 4.29639 -0.002784 0.000528 0.001715 +In 4.30341 10.26413 4.29639 0.000528 -0.002784 0.001715 +In 4.39286 4.39286 10.23726 0.001525 0.001525 -0.001341 +In 16.0997 10.24807 10.24907 0.001694 0.001432 0.001111 +In 10.24807 16.0997 10.24907 0.001432 0.001694 0.001111 +In 10.25102 10.25102 16.10135 -0.000369 -0.000369 -0.001467 +In 16.0997 7.3132 7.3122 0.001694 -0.001432 -0.001111 +In 13.16958 13.16958 4.38933 0.000736 0.000736 0.000427 +In 13.16958 4.3917 13.17194 0.000736 -0.000736 -0.000427 +In 7.3132 16.0997 7.3122 -0.001432 0.001694 -0.001111 +In 7.31026 7.31026 16.10135 0.000369 0.000369 -0.001467 +In 4.3917 13.16958 13.17194 -0.000736 0.000736 -0.000427 +In 10.25102 7.31026 1.45992 -0.000369 0.000369 0.001467 +In 7.31026 10.25102 1.45992 0.000369 -0.000369 0.001467 +In 10.24807 1.46158 7.3122 0.001432 -0.001694 -0.001111 +In 7.3132 1.46158 10.24907 -0.001432 -0.001694 0.001111 +In 1.46158 10.24807 7.3122 -0.001694 0.001432 -0.001111 +In 1.46158 7.3132 10.24907 -0.001694 -0.001432 0.001111 +In 4.3917 4.3917 4.38933 -0.000736 -0.000736 0.000427 +In 16.09311 13.16718 7.31759 0.002498 0.000619 -0.000876 +In 13.16718 16.09311 7.31759 0.000619 0.002498 -0.000876 +In 16.0999 7.31284 13.17048 0.001174 -0.001111 -0.000952 +In 13.17917 7.30875 16.1114 0.000375 0.000152 0.001145 +In 7.31284 16.0999 13.17048 -0.001111 0.001174 -0.000952 +In 7.30875 13.17917 16.1114 0.000152 0.000375 0.001145 +In 16.0999 10.24844 4.39079 0.001174 0.001111 0.000952 +In 16.09311 4.39409 10.24368 0.002498 -0.000619 0.000876 +In 10.24844 16.0999 4.39079 0.001111 0.001174 0.000952 +In 10.25252 4.38211 16.1114 -0.000152 -0.000375 0.001145 +In 4.39409 16.09311 10.24368 -0.000619 0.002498 0.000876 +In 4.38211 10.25252 16.1114 -0.000375 -0.000152 0.001145 +In 13.17917 10.25252 1.44988 0.000375 -0.000152 -0.001145 +In 10.25252 13.17917 1.44988 -0.000152 0.000375 -0.001145 +In 13.16718 1.46816 10.24368 0.000619 -0.002498 0.000876 +In 10.24844 1.46138 13.17048 0.001111 -0.001174 -0.000952 +In 1.46816 13.16718 10.24368 -0.002498 0.000619 0.000876 +In 1.46138 10.24844 13.17048 -0.001174 0.001111 -0.000952 +In 7.30875 4.38211 1.44988 0.000152 -0.000375 -0.001145 +In 7.31284 1.46138 4.39079 -0.001111 -0.001174 0.000952 +In 4.38211 7.30875 1.44988 -0.000375 0.000152 -0.001145 +In 4.39409 1.46816 7.31759 -0.000619 -0.002498 -0.000876 +In 1.46138 7.31284 4.39079 -0.001174 -0.001111 0.000952 +In 1.46816 4.39409 7.31759 -0.002498 -0.000619 -0.000876 +In 16.10238 13.18366 13.16317 0.001915 0.000181 0.001979 +In 13.18366 16.10238 13.16317 0.000181 0.001915 0.001979 +In 13.19055 13.19055 16.11309 -0.001762 -0.001762 -0.000828 +In 16.10238 4.37761 4.39811 0.001915 -0.000181 -0.001979 +In 4.37761 16.10238 4.39811 -0.000181 0.001915 -0.001979 +In 4.37073 4.37073 16.11309 0.001762 0.001762 -0.000828 +In 13.19055 4.37073 1.44818 -0.001762 0.001762 0.000828 +In 13.18366 1.45889 4.39811 0.000181 -0.001915 -0.001979 +In 4.37073 13.19055 1.44818 0.001762 -0.001762 0.000828 +In 1.45889 13.18366 4.39811 -0.001915 0.000181 -0.001979 +In 4.37761 1.45889 13.16317 -0.000181 -0.001915 0.001979 +In 1.45889 4.37761 13.16317 -0.001915 -0.000181 0.001979 +In 16.09773 16.09773 10.23913 0.002996 0.002996 0.001229 +In 16.12328 10.25858 16.11621 0.000527 0.001015 0.000483 +In 10.25858 16.12328 16.11621 0.001015 0.000527 0.000483 +In 16.12328 7.30269 1.44506 0.000527 -0.001015 -0.000483 +In 16.09773 1.46354 7.32215 0.002996 -0.002996 -0.001229 +In 7.30269 16.12328 1.44506 -0.001015 0.000527 -0.000483 +In 1.46354 16.09773 7.32215 -0.002996 0.002996 -0.001229 +In 7.30269 1.438 16.11621 -0.001015 -0.000527 0.000483 +In 1.438 7.30269 16.11621 -0.000527 -0.001015 0.000483 +In 10.25858 1.438 1.44506 0.001015 -0.000527 -0.000483 +In 1.438 10.25858 1.44506 -0.000527 0.001015 -0.000483 +In 1.46354 1.46354 10.23913 -0.002996 -0.002996 0.001229 +In 16.10032 16.10032 4.39767 1.0e-5 1.0e-5 -0.000395 +In 16.1035 4.37942 16.08791 -0.000297 0.000909 0.001298 +In 16.1035 13.18185 1.47337 -0.000297 -0.000909 -0.001298 +In 4.37942 16.1035 16.08791 0.000909 -0.000297 0.001298 +In 13.18185 16.1035 1.47337 -0.000909 -0.000297 -0.001298 +In 16.10032 1.46096 13.16361 1.0e-5 -1.0e-5 0.000395 +In 13.18185 1.45778 16.08791 -0.000909 0.000297 0.001298 +In 1.46096 16.10032 13.16361 -1.0e-5 1.0e-5 0.000395 +In 1.45778 13.18185 16.08791 0.000297 -0.000909 0.001298 +In 4.37942 1.45778 1.47337 0.000909 0.000297 -0.001298 +In 1.45778 4.37942 1.47337 0.000297 0.000909 -0.001298 +In 1.46096 1.46096 4.39767 -1.0e-5 -1.0e-5 -0.000395 +In 16.10168 16.10168 16.09685 -5.1e-5 -5.1e-5 0.00013 +In 16.10168 1.45959 1.46443 -5.1e-5 5.1e-5 -0.00013 +In 1.45959 16.10168 1.46443 5.1e-5 -5.1e-5 -0.00013 +In 1.45959 1.45959 16.09685 5.1e-5 5.1e-5 0.00013 +P 8.78064 8.78064 9.80836 0.0 -0.0 -0.040238 +P 8.78064 8.78064 7.75291 0.0 -0.0 0.040238 +P 11.69705 11.69705 8.77038 0.00083 0.00083 0.001596 +P 11.81963 8.78078 11.84029 -0.003349 0.005867 -0.004801 +P 8.78078 11.81963 11.84029 0.005867 -0.003349 -0.004801 +P 11.81963 8.7805 5.72099 -0.003349 -0.005867 0.004801 +P 11.69705 5.86423 8.7909 0.00083 -0.00083 -0.001596 +P 8.7805 11.81963 5.72099 -0.005867 -0.003349 0.004801 +P 8.7805 5.74165 11.84029 -0.005867 0.003349 -0.004801 +P 5.86423 11.69705 8.7909 -0.00083 0.00083 -0.001596 +P 5.74165 8.7805 11.84029 0.003349 -0.005867 -0.004801 +P 8.78078 5.74165 5.72099 0.005867 0.003349 0.004801 +P 5.74165 8.78078 5.72099 0.003349 0.005867 0.004801 +P 5.86423 5.86423 8.77038 -0.00083 -0.00083 0.001596 +P 14.64171 8.78064 8.78064 0.000174 -0.0 0.0 +P 8.78064 14.64171 8.78064 0.0 0.000174 0.0 +P 8.78064 8.78064 14.6462 0.0 -0.0 -0.001343 +P 8.78064 8.78064 2.91508 0.0 -0.0 0.001343 +P 8.78064 2.91956 8.78064 0.0 -0.000174 0.0 +P 2.91956 8.78064 8.78064 -0.000174 -0.0 0.0 +P 14.63848 11.71431 11.71163 0.001014 0.000782 -0.000171 +P 11.71431 14.63848 11.71163 0.000782 0.001014 -0.000171 +P 11.72714 11.72714 14.66221 -0.000427 -0.000427 -6.2e-5 +P 14.62676 11.70335 5.8578 -0.000822 0.000832 -0.000288 +P 11.70335 14.62676 5.8578 0.000832 -0.000822 -0.000288 +P 14.62676 5.85793 11.70348 -0.000822 -0.000832 0.000288 +P 11.71405 5.84723 14.64953 0.000649 -0.000649 -1.9e-5 +P 5.85793 14.62676 11.70348 -0.000832 -0.000822 0.000288 +P 5.84723 11.71405 14.64953 -0.000649 0.000649 -1.9e-5 +P 14.63848 5.84696 5.84964 0.001014 -0.000782 0.000171 +P 11.71405 11.71405 2.91175 0.000649 0.000649 1.9e-5 +P 11.70335 2.93452 11.70348 0.000832 0.000822 0.000288 +P 5.84696 14.63848 5.84964 -0.000782 0.001014 0.000171 +P 5.83414 5.83414 14.66221 0.000427 0.000427 -6.2e-5 +P 2.93452 11.70335 11.70348 0.000822 0.000832 0.000288 +P 11.72714 5.83414 2.89906 -0.000427 0.000427 6.2e-5 +P 11.71431 2.9228 5.84964 0.000782 -0.001014 0.000171 +P 5.83414 11.72714 2.89906 0.000427 -0.000427 6.2e-5 +P 2.9228 11.71431 5.84964 -0.001014 0.000782 0.000171 +P 5.84696 2.9228 11.71163 -0.000782 -0.001014 -0.000171 +P 2.9228 5.84696 11.71163 -0.001014 -0.000782 -0.000171 +P 5.84723 5.84723 2.91175 -0.000649 -0.000649 1.9e-5 +P 5.85793 2.93452 5.8578 -0.000832 0.000822 -0.000288 +P 2.93452 5.85793 5.8578 0.000822 -0.000832 -0.000288 +P 14.63302 14.63302 8.78122 -0.000676 -0.000676 -0.000684 +P 14.68496 8.76582 14.68798 -0.000515 -0.001552 -0.000242 +P 8.76582 14.68496 14.68798 -0.001552 -0.000515 -0.000242 +P 14.68496 8.79545 2.87329 -0.000515 0.001552 0.000242 +P 14.63302 2.92826 8.78006 -0.000676 0.000676 0.000684 +P 8.79545 14.68496 2.87329 0.001552 -0.000515 0.000242 +P 8.79545 2.87632 14.68798 0.001552 0.000515 -0.000242 +P 2.92826 14.63302 8.78006 0.000676 -0.000676 0.000684 +P 2.87632 8.79545 14.68798 0.000515 0.001552 -0.000242 +P 8.76582 2.87632 2.87329 -0.001552 0.000515 0.000242 +P 2.87632 8.76582 2.87329 0.000515 -0.001552 0.000242 +P 2.92826 2.92826 8.78122 0.000676 0.000676 -0.000684 +P 0.0 11.70777 8.78064 0.0 -0.000737 0.0 +P 0.0 8.78064 11.70912 0.0 -0.0 -0.000434 +P 11.70777 0.0 8.78064 -0.000737 -0.0 0.0 +P 8.78064 0.0 11.70912 0.0 -0.0 -0.000434 +P 11.71194 8.78064 -0.0 -0.000181 -0.0 0.0 +P 8.78064 11.71194 -0.0 0.0 -0.000181 0.0 +P 0.0 8.78064 5.85216 0.0 -0.0 0.000434 +P 0.0 5.8535 8.78064 0.0 0.000737 0.0 +P 8.78064 0.0 5.85216 0.0 -0.0 0.000434 +P 5.8535 0.0 8.78064 0.000737 -0.0 0.0 +P 8.78064 5.84933 -0.0 0.0 0.000181 0.0 +P 5.84933 8.78064 -0.0 0.000181 -0.0 0.0 +P 14.64233 14.64233 14.63028 -0.001926 -0.001926 -0.000229 +P 14.63814 14.63814 2.93673 -0.001585 -0.001585 0.000129 +P 14.63814 2.92313 14.62455 -0.001585 0.001585 -0.000129 +P 2.92313 14.63814 14.62455 0.001585 -0.001585 -0.000129 +P 14.64233 2.91894 2.93099 -0.001926 0.001926 0.000229 +P 2.91894 14.64233 2.93099 0.001926 -0.001926 0.000229 +P 2.91894 2.91894 14.63028 0.001926 0.001926 -0.000229 +P 2.92313 2.92313 2.93673 0.001585 0.001585 0.000129 +P 0.00432 14.63798 11.69818 7.8e-5 -0.001703 0.001429 +P 17.55993 11.71792 14.62656 0.001049 -0.000661 -0.000776 +P 14.63798 0.00432 11.69818 -0.001703 7.8e-5 0.001429 +P 14.65049 11.72111 0.00396 -0.003264 -0.000895 -0.000217 +P 11.71792 17.55993 14.62656 -0.000661 0.001049 -0.000776 +P 11.72111 14.65049 0.00396 -0.000895 -0.003264 -0.000217 +P 17.55695 14.63798 5.8631 -7.8e-5 -0.001703 -0.001429 +P 14.63798 17.55695 5.8631 -0.001703 -7.8e-5 -0.001429 +P 0.00135 5.84335 14.62656 -0.001049 0.000661 -0.000776 +P 14.65049 5.84016 17.55732 -0.003264 0.000895 0.000217 +P 0.00135 11.71792 2.93471 -0.001049 -0.000661 0.000776 +P 5.84335 0.00135 14.62656 0.000661 -0.001049 -0.000776 +P 5.84016 14.65049 17.55732 0.000895 -0.003264 0.000217 +P 11.71792 0.00135 2.93471 -0.000661 -0.001049 0.000776 +P 17.55695 2.92329 11.69818 -7.8e-5 0.001703 0.001429 +P 11.72111 2.91079 17.55732 -0.000895 0.003264 0.000217 +P 17.55993 5.84335 2.93471 0.001049 0.000661 0.000776 +P 2.92329 17.55695 11.69818 0.001703 -7.8e-5 0.001429 +P 0.00432 2.92329 5.8631 7.8e-5 0.001703 -0.001429 +P 2.91079 11.72111 17.55732 0.003264 -0.000895 0.000217 +P 5.84335 17.55993 2.93471 0.000661 0.001049 0.000776 +P 2.92329 0.00432 5.8631 0.001703 7.8e-5 -0.001429 +P 5.84016 2.91079 0.00396 0.000895 0.003264 -0.000217 +P 2.91079 5.84016 0.00396 0.003264 0.000895 -0.000217 +P 0.0 0.0 8.78064 0.0 -0.0 0.0 +P 0.0 8.78064 -0.0 0.0 -0.0 0.0 +P 8.78064 0.0 -0.0 0.0 -0.0 0.0 +P 0.0 0.0 14.62943 0.0 -0.0 0.000734 +P 0.0 14.63926 -0.0 0.0 -0.000658 0.0 +P 14.63926 0.0 -0.0 -0.000658 -0.0 0.0 +P 0.0 0.0 2.93184 0.0 -0.0 -0.000734 +P 0.0 2.92201 -0.0 0.0 0.000658 0.0 +P 2.92201 0.0 -0.0 0.000658 -0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12338952 stress="-6.13467 0.0 0.0 0.0 -6.13467 -0.0 0.0 -0.0 -4.55727" pbc="T T T" +In 10.43864 10.43864 10.55004 0.021335 0.021335 0.020488 +In 10.43864 7.12264 7.01124 0.021335 -0.021335 -0.020488 +In 7.12264 10.43864 7.01124 -0.021335 0.021335 -0.020488 +In 7.12264 7.12264 10.55004 -0.021335 -0.021335 0.020488 +In 13.16481 10.21115 7.30993 0.003217 0.011891 0.002968 +In 13.16481 7.35013 10.25134 0.003217 -0.011891 -0.002968 +In 10.21115 13.16481 7.30993 0.011891 0.003217 0.002968 +In 10.24575 7.31553 13.1884 -0.000295 0.000295 0.002868 +In 7.35013 13.16481 10.25134 -0.011891 0.003217 -0.002968 +In 7.31553 10.24575 13.1884 0.000295 -0.000295 0.002868 +In 10.24575 10.24575 4.37288 -0.000295 -0.000295 -0.002868 +In 10.21115 4.39646 10.25134 0.011891 -0.003217 -0.002968 +In 4.39646 10.21115 10.25134 -0.003217 0.011891 -0.002968 +In 7.31553 7.31553 4.37288 0.000295 0.000295 -0.002868 +In 7.35013 4.39646 7.30993 -0.011891 -0.003217 0.002968 +In 4.39646 7.35013 7.30993 -0.003217 -0.011891 0.002968 +In 13.16296 13.16296 10.23328 0.002703 0.002703 0.007112 +In 13.26229 10.26483 13.26997 -0.0069 0.004717 -0.006544 +In 10.26483 13.26229 13.26997 0.004717 -0.0069 -0.006544 +In 13.26229 7.29645 4.29131 -0.0069 -0.004717 0.006544 +In 13.16296 4.39831 7.32799 0.002703 -0.002703 -0.007112 +In 7.29645 13.26229 4.29131 -0.004717 -0.0069 0.006544 +In 4.39831 13.16296 7.32799 -0.002703 0.002703 -0.007112 +In 7.29645 4.29898 13.26997 -0.004717 0.0069 -0.006544 +In 4.29898 7.29645 13.26997 0.0069 -0.004717 -0.006544 +In 10.26483 4.29898 4.29131 0.004717 0.0069 0.006544 +In 4.29898 10.26483 4.29131 0.0069 0.004717 0.006544 +In 4.39831 4.39831 10.23328 -0.002703 -0.002703 0.007112 +In 16.09919 10.24863 10.24914 0.000317 1.1e-5 0.000909 +In 10.24863 16.09919 10.24914 1.1e-5 0.000317 0.000909 +In 10.25018 10.25018 16.0984 0.001169 0.001169 0.002411 +In 16.09919 7.31264 7.31213 0.000317 -1.1e-5 -0.000909 +In 13.16786 13.16786 4.39085 0.002138 0.002138 -0.000965 +In 13.16786 4.39341 13.17042 0.002138 -0.002138 0.000965 +In 7.31264 16.09919 7.31213 -1.1e-5 0.000317 -0.000909 +In 7.31109 7.31109 16.0984 -0.001169 -0.001169 0.002411 +In 4.39341 13.16786 13.17042 -0.002138 0.002138 0.000965 +In 10.25018 7.31109 1.46287 0.001169 -0.001169 -0.002411 +In 7.31109 10.25018 1.46287 -0.001169 0.001169 -0.002411 +In 10.24863 1.46209 7.31213 1.1e-5 -0.000317 -0.000909 +In 7.31264 1.46209 10.24914 -1.1e-5 -0.000317 0.000909 +In 1.46209 10.24863 7.31213 -0.000317 1.1e-5 -0.000909 +In 1.46209 7.31264 10.24914 -0.000317 -1.1e-5 0.000909 +In 4.39341 4.39341 4.39085 -0.002138 -0.002138 -0.000965 +In 16.09052 13.16483 7.31881 0.003846 0.002832 -0.002375 +In 13.16483 16.09052 7.31881 0.002832 0.003846 -0.002375 +In 16.09967 7.31279 13.1689 0.000905 -0.000879 0.002159 +In 13.17699 7.3092 16.11252 0.002892 -0.000923 -0.000799 +In 7.31279 16.09967 13.1689 -0.000879 0.000905 0.002159 +In 7.3092 13.17699 16.11252 -0.000923 0.002892 -0.000799 +In 16.09967 10.24848 4.39238 0.000905 0.000879 -0.002159 +In 16.09052 4.39645 10.24247 0.003846 -0.002832 0.002375 +In 10.24848 16.09967 4.39238 0.000879 0.000905 -0.002159 +In 10.25208 4.38429 16.11252 0.000923 -0.002892 -0.000799 +In 4.39645 16.09052 10.24247 -0.002832 0.003846 0.002375 +In 4.38429 10.25208 16.11252 -0.002892 0.000923 -0.000799 +In 13.17699 10.25208 1.44876 0.002892 0.000923 0.000799 +In 10.25208 13.17699 1.44876 0.000923 0.002892 0.000799 +In 13.16483 1.47075 10.24247 0.002832 -0.003846 0.002375 +In 10.24848 1.46161 13.1689 0.000879 -0.000905 0.002159 +In 1.47075 13.16483 10.24247 -0.003846 0.002832 0.002375 +In 1.46161 10.24848 13.1689 -0.000905 0.000879 0.002159 +In 7.3092 4.38429 1.44876 -0.000923 -0.002892 0.000799 +In 7.31279 1.46161 4.39238 -0.000879 -0.000905 -0.002159 +In 4.38429 7.3092 1.44876 -0.002892 -0.000923 0.000799 +In 4.39645 1.47075 7.31881 -0.002832 -0.003846 -0.002375 +In 1.46161 7.31279 4.39238 -0.000905 -0.000879 -0.002159 +In 1.47075 4.39645 7.31881 -0.003846 -0.002832 -0.002375 +In 16.10268 13.18528 13.16044 -0.001684 -0.002867 0.004039 +In 13.18528 16.10268 13.16044 -0.002867 -0.001684 0.004039 +In 13.19162 13.19162 16.11526 -0.000749 -0.000749 -0.004261 +In 16.10268 4.37599 4.40083 -0.001684 0.002867 -0.004039 +In 4.37599 16.10268 4.40083 0.002867 -0.001684 -0.004039 +In 4.36965 4.36965 16.11526 0.000749 0.000749 -0.004261 +In 13.19162 4.36965 1.44601 -0.000749 0.000749 0.004261 +In 13.18528 1.4586 4.40083 -0.002867 0.001684 -0.004039 +In 4.36965 13.19162 1.44601 0.000749 -0.000749 0.004261 +In 1.4586 13.18528 4.40083 0.001684 -0.002867 -0.004039 +In 4.37599 1.4586 13.16044 0.002867 0.001684 0.004039 +In 1.4586 4.37599 13.16044 0.001684 0.002867 0.004039 +In 16.09704 16.09704 10.23799 0.001484 0.001484 0.001841 +In 16.12452 10.25996 16.11739 -0.002164 0.001996 -0.002895 +In 10.25996 16.12452 16.11739 0.001996 -0.002164 -0.002895 +In 16.12452 7.30132 1.44388 -0.002164 -0.001996 0.002895 +In 16.09704 1.46423 7.32328 0.001484 -0.001484 -0.001841 +In 7.30132 16.12452 1.44388 -0.001996 -0.002164 0.002895 +In 1.46423 16.09704 7.32328 -0.001484 0.001484 -0.001841 +In 7.30132 1.43676 16.11739 -0.001996 0.002164 -0.002895 +In 1.43676 7.30132 16.11739 0.002164 -0.001996 -0.002895 +In 10.25996 1.43676 1.44388 0.001996 0.002164 0.002895 +In 1.43676 10.25996 1.44388 0.002164 0.001996 0.002895 +In 1.46423 1.46423 10.23799 -0.001484 -0.001484 0.001841 +In 16.10023 16.10023 4.39932 0.000515 0.000515 -0.002302 +In 16.10344 4.3796 16.08539 0.001267 -0.000109 0.003333 +In 16.10344 13.18168 1.47588 0.001267 0.000109 -0.003333 +In 4.3796 16.10344 16.08539 -0.000109 0.001267 0.003333 +In 13.18168 16.10344 1.47588 0.000109 0.001267 -0.003333 +In 16.10023 1.46105 13.16196 0.000515 -0.000515 0.002302 +In 13.18168 1.45783 16.08539 0.000109 -0.001267 0.003333 +In 1.46105 16.10023 13.16196 -0.000515 0.000515 0.002302 +In 1.45783 13.18168 16.08539 -0.001267 0.000109 0.003333 +In 4.3796 1.45783 1.47588 -0.000109 -0.001267 -0.003333 +In 1.45783 4.3796 1.47588 -0.001267 -0.000109 -0.003333 +In 1.46105 1.46105 4.39932 -0.000515 -0.000515 -0.002302 +In 16.10158 16.10158 16.09708 -0.000403 -0.000403 -0.000448 +In 16.10158 1.4597 1.4642 -0.000403 0.000403 0.000448 +In 1.4597 16.10158 1.4642 0.000403 -0.000403 0.000448 +In 1.4597 1.4597 16.09708 0.000403 0.000403 -0.000448 +P 8.78064 8.78064 9.80515 0.0 -0.0 0.077757 +P 8.78064 8.78064 7.75612 0.0 -0.0 -0.077757 +P 11.69184 11.69184 8.76552 0.0082 0.0082 0.005173 +P 11.8205 8.78616 11.84414 -0.008938 -0.006592 -0.008437 +P 8.78616 11.8205 11.84414 -0.006592 -0.008938 -0.008437 +P 11.8205 8.77512 5.71713 -0.008938 0.006592 0.008437 +P 11.69184 5.86944 8.79576 0.0082 -0.0082 -0.005173 +P 8.77512 11.8205 5.71713 0.006592 -0.008938 0.008437 +P 8.77512 5.74078 11.84414 0.006592 0.008938 -0.008437 +P 5.86944 11.69184 8.79576 -0.0082 0.0082 -0.005173 +P 5.74078 8.77512 11.84414 0.008938 0.006592 -0.008437 +P 8.78616 5.74078 5.71713 -0.006592 0.008938 0.008437 +P 5.74078 8.78616 5.71713 0.008938 -0.006592 0.008437 +P 5.86944 5.86944 8.76552 -0.0082 -0.0082 0.005173 +P 14.64158 8.78064 8.78064 -0.000202 -0.0 -0.0 +P 8.78064 14.64158 8.78064 0.0 -0.000202 -0.0 +P 8.78064 8.78064 14.6425 0.0 -0.0 0.004659 +P 8.78064 8.78064 2.91878 0.0 -0.0 -0.004659 +P 8.78064 2.91969 8.78064 0.0 0.000202 -0.0 +P 2.91969 8.78064 8.78064 0.000202 -0.0 -0.0 +P 14.63716 11.71455 11.7108 0.001015 0.000775 0.001072 +P 11.71455 14.63716 11.7108 0.000775 0.001015 0.001072 +P 11.72848 11.72848 14.66426 -0.000547 -0.000547 -0.002277 +P 14.62383 11.70058 5.85946 0.004189 0.003846 -0.004015 +P 11.70058 14.62383 5.85946 0.003846 0.004189 -0.004015 +P 14.62383 5.8607 11.70181 0.004189 -0.003846 0.004015 +P 11.71275 5.84853 14.64879 0.003319 -0.003319 0.00185 +P 5.8607 14.62383 11.70181 -0.003846 0.004189 0.004015 +P 5.84853 11.71275 14.64879 -0.003319 0.003319 0.00185 +P 14.63716 5.84672 5.85048 0.001015 -0.000775 -0.001072 +P 11.71275 11.71275 2.91248 0.003319 0.003319 -0.00185 +P 11.70058 2.93745 11.70181 0.003846 -0.004189 0.004015 +P 5.84672 14.63716 5.85048 -0.000775 0.001015 -0.001072 +P 5.83279 5.83279 14.66426 0.000547 0.000547 -0.002277 +P 2.93745 11.70058 11.70181 -0.004189 0.003846 0.004015 +P 11.72848 5.83279 2.89701 -0.000547 0.000547 0.002277 +P 11.71455 2.92411 5.85048 0.000775 -0.001015 -0.001072 +P 5.83279 11.72848 2.89701 0.000547 -0.000547 0.002277 +P 2.92411 11.71455 5.85048 -0.001015 0.000775 -0.001072 +P 5.84672 2.92411 11.7108 -0.000775 -0.001015 0.001072 +P 2.92411 5.84672 11.7108 -0.001015 -0.000775 0.001072 +P 5.84853 5.84853 2.91248 -0.003319 -0.003319 -0.00185 +P 5.8607 2.93745 5.85946 -0.003846 -0.004189 -0.004015 +P 2.93745 5.8607 5.85946 -0.004189 -0.003846 -0.004015 +P 14.63051 14.63051 8.78242 0.001102 0.001102 -0.001282 +P 14.68735 8.76406 14.69135 -0.005253 0.001689 -0.006939 +P 8.76406 14.68735 14.69135 0.001689 -0.005253 -0.006939 +P 14.68735 8.79722 2.86992 -0.005253 -0.001689 0.006939 +P 14.63051 2.93076 8.77886 0.001102 -0.001102 0.001282 +P 8.79722 14.68735 2.86992 -0.001689 -0.005253 0.006939 +P 8.79722 2.87393 14.69135 -0.001689 0.005253 -0.006939 +P 2.93076 14.63051 8.77886 -0.001102 0.001102 0.001282 +P 2.87393 8.79722 14.69135 0.005253 -0.001689 -0.006939 +P 8.76406 2.87393 2.86992 0.001689 0.005253 0.006939 +P 2.87393 8.76406 2.86992 0.005253 0.001689 0.006939 +P 2.93076 2.93076 8.78242 -0.001102 -0.001102 -0.001282 +P 0.0 11.70691 8.78064 0.0 0.002397 -0.0 +P 0.0 8.78064 11.70786 0.0 -0.0 0.003049 +P 11.70691 0.0 8.78064 0.002397 -0.0 -0.0 +P 8.78064 0.0 11.70786 0.0 -0.0 0.003049 +P 11.7088 8.78064 0.0 0.006169 -0.0 -0.0 +P 8.78064 11.7088 0.0 0.0 0.006169 -0.0 +P 0.0 8.78064 5.85341 0.0 -0.0 -0.003049 +P 0.0 5.85436 8.78064 0.0 -0.002397 -0.0 +P 8.78064 0.0 5.85341 0.0 -0.0 -0.003049 +P 5.85436 0.0 8.78064 -0.002397 -0.0 -0.0 +P 8.78064 5.85247 0.0 0.0 -0.006169 -0.0 +P 5.85247 8.78064 0.0 -0.006169 -0.0 -0.0 +P 14.64236 14.64236 14.62944 -0.000175 -0.000175 0.000459 +P 14.63727 14.63727 2.93943 0.00066 0.00066 -0.002581 +P 14.63727 2.92401 14.62184 0.00066 -0.00066 0.002581 +P 2.92401 14.63727 14.62184 -0.00066 0.00066 0.002581 +P 14.64236 2.91891 2.93183 -0.000175 0.000175 -0.000459 +P 2.91891 14.64236 2.93183 0.000175 -0.000175 -0.000459 +P 2.91891 2.91891 14.62944 0.000175 0.000175 0.000459 +P 2.92401 2.92401 2.93943 -0.00066 -0.00066 -0.002581 +P 0.00606 14.63739 11.69531 -0.002659 -0.000388 0.003897 +P 17.55925 11.71805 14.62413 0.000434 0.000777 0.002142 +P 14.63739 0.00606 11.69531 -0.000388 -0.002659 0.003897 +P 14.65056 11.72112 0.00568 -0.000288 0.001267 -0.002497 +P 11.71805 17.55925 14.62413 0.000777 0.000434 0.002142 +P 11.72112 14.65056 0.00568 0.001267 -0.000288 -0.002497 +P 17.55522 14.63739 5.86596 0.002659 -0.000388 -0.003897 +P 14.63739 17.55522 5.86596 -0.000388 0.002659 -0.003897 +P 0.00203 5.84323 14.62413 -0.000434 -0.000777 0.002142 +P 14.65056 5.84016 17.55559 -0.000288 -0.001267 0.002497 +P 0.00203 11.71805 2.93715 -0.000434 0.000777 -0.002142 +P 5.84323 0.00203 14.62413 -0.000777 -0.000434 0.002142 +P 5.84016 14.65056 17.55559 -0.001267 -0.000288 0.002497 +P 11.71805 0.00203 2.93715 0.000777 -0.000434 -0.002142 +P 17.55522 2.92389 11.69531 0.002659 0.000388 0.003897 +P 11.72112 2.91071 17.55559 0.001267 0.000288 0.002497 +P 17.55925 5.84323 2.93715 0.000434 -0.000777 -0.002142 +P 2.92389 17.55522 11.69531 0.000388 0.002659 0.003897 +P 0.00606 2.92389 5.86596 -0.002659 0.000388 -0.003897 +P 2.91071 11.72112 17.55559 0.000288 0.001267 0.002497 +P 5.84323 17.55925 2.93715 -0.000777 0.000434 -0.002142 +P 2.92389 0.00606 5.86596 0.000388 -0.002659 -0.003897 +P 5.84016 2.91071 0.00568 -0.001267 0.000288 -0.002497 +P 2.91071 5.84016 0.00568 0.000288 -0.001267 -0.002497 +P 0.0 0.0 8.78064 0.0 -0.0 -0.0 +P 0.0 8.78064 0.0 0.0 -0.0 -0.0 +P 8.78064 0.0 0.0 0.0 -0.0 -0.0 +P 0.0 0.0 14.62872 0.0 -0.0 0.000895 +P 0.0 14.63794 0.0 0.0 0.002198 -0.0 +P 14.63794 0.0 0.0 0.002198 -0.0 -0.0 +P 0.0 0.0 2.93255 0.0 -0.0 -0.000895 +P 0.0 2.92334 0.0 0.0 -0.002198 -0.0 +P 2.92334 0.0 0.0 -0.002198 -0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12345564 stress="-6.13919 0.0 -0.0 0.0 -6.13919 0.0 -0.0 0.0 -4.5407" pbc="T T T" +In 10.43913 10.43913 10.55024 0.014976 0.014976 0.01968 +In 10.43913 7.12214 7.01103 0.014976 -0.014976 -0.01968 +In 7.12214 10.43913 7.01103 -0.014976 0.014976 -0.01968 +In 7.12214 7.12214 10.55024 -0.014976 -0.014976 0.01968 +In 13.16484 10.21129 7.30995 0.003055 0.011039 0.003091 +In 13.16484 7.34999 10.25132 0.003055 -0.011039 -0.003091 +In 10.21129 13.16484 7.30995 0.011039 0.003055 0.003091 +In 10.24576 7.31551 13.18836 -0.000654 0.000654 0.003817 +In 7.34999 13.16484 10.25132 -0.011039 0.003055 -0.003091 +In 7.31551 10.24576 13.18836 0.000654 -0.000654 0.003817 +In 10.24576 10.24576 4.37291 -0.000654 -0.000654 -0.003817 +In 10.21129 4.39643 10.25132 0.011039 -0.003055 -0.003091 +In 4.39643 10.21129 10.25132 -0.003055 0.011039 -0.003091 +In 7.31551 7.31551 4.37291 0.000654 0.000654 -0.003817 +In 7.34999 4.39643 7.30995 -0.011039 -0.003055 0.003091 +In 4.39643 7.34999 7.30995 -0.003055 -0.011039 0.003091 +In 13.16295 13.16295 10.23339 0.003306 0.003306 0.006243 +In 13.26229 10.26502 13.26997 -0.007854 0.001891 -0.007656 +In 10.26502 13.26229 13.26997 0.001891 -0.007854 -0.007656 +In 13.26229 7.29626 4.2913 -0.007854 -0.001891 0.007656 +In 13.16295 4.39832 7.32789 0.003306 -0.003306 -0.006243 +In 7.29626 13.26229 4.2913 -0.001891 -0.007854 0.007656 +In 4.39832 13.16295 7.32789 -0.003306 0.003306 -0.006243 +In 7.29626 4.29899 13.26997 -0.001891 0.007854 -0.007656 +In 4.29899 7.29626 13.26997 0.007854 -0.001891 -0.007656 +In 10.26502 4.29899 4.2913 0.001891 0.007854 0.007656 +In 4.29899 10.26502 4.2913 0.007854 0.001891 0.007656 +In 4.39832 4.39832 10.23339 -0.003306 -0.003306 0.006243 +In 16.09918 10.24864 10.24915 0.000521 -0.000199 0.000853 +In 10.24864 16.09918 10.24915 -0.000199 0.000521 0.000853 +In 10.25021 10.25021 16.09841 0.000822 0.000822 0.002656 +In 16.09918 7.31263 7.31212 0.000521 0.000199 -0.000853 +In 13.16788 13.16788 4.39086 0.00212 0.00212 -0.001241 +In 13.16788 4.39339 13.17041 0.00212 -0.00212 0.001241 +In 7.31263 16.09918 7.31212 0.000199 0.000521 -0.000853 +In 7.31107 7.31107 16.09841 -0.000822 -0.000822 0.002656 +In 4.39339 13.16788 13.17041 -0.00212 0.00212 0.001241 +In 10.25021 7.31107 1.46287 0.000822 -0.000822 -0.002656 +In 7.31107 10.25021 1.46287 -0.000822 0.000822 -0.002656 +In 10.24864 1.4621 7.31212 -0.000199 -0.000521 -0.000853 +In 7.31263 1.4621 10.24915 0.000199 -0.000521 0.000853 +In 1.4621 10.24864 7.31212 -0.000521 -0.000199 -0.000853 +In 1.4621 7.31263 10.24915 -0.000521 0.000199 0.000853 +In 4.39339 4.39339 4.39086 -0.00212 -0.00212 -0.001241 +In 16.09058 13.16485 7.31879 0.003468 0.002756 -0.002379 +In 13.16485 16.09058 7.31879 0.002756 0.003468 -0.002379 +In 16.09967 7.31276 13.16891 0.000995 -0.000516 0.002367 +In 13.17701 7.30918 16.11251 0.002976 -0.000863 -0.000871 +In 7.31276 16.09967 13.16891 -0.000516 0.000995 0.002367 +In 7.30918 13.17701 16.11251 -0.000863 0.002976 -0.000871 +In 16.09967 10.24851 4.39237 0.000995 0.000516 -0.002367 +In 16.09058 4.39642 10.24249 0.003468 -0.002756 0.002379 +In 10.24851 16.09967 4.39237 0.000516 0.000995 -0.002367 +In 10.25209 4.38427 16.11251 0.000863 -0.002976 -0.000871 +In 4.39642 16.09058 10.24249 -0.002756 0.003468 0.002379 +In 4.38427 10.25209 16.11251 -0.002976 0.000863 -0.000871 +In 13.17701 10.25209 1.44876 0.002976 0.000863 0.000871 +In 10.25209 13.17701 1.44876 0.000863 0.002976 0.000871 +In 13.16485 1.4707 10.24249 0.002756 -0.003468 0.002379 +In 10.24851 1.46161 13.16891 0.000516 -0.000995 0.002367 +In 1.4707 13.16485 10.24249 -0.003468 0.002756 0.002379 +In 1.46161 10.24851 13.16891 -0.000995 0.000516 0.002367 +In 7.30918 4.38427 1.44876 -0.000863 -0.002976 0.000871 +In 7.31276 1.46161 4.39237 -0.000516 -0.000995 -0.002367 +In 4.38427 7.30918 1.44876 -0.002976 -0.000863 0.000871 +In 4.39642 1.4707 7.31879 -0.002756 -0.003468 -0.002379 +In 1.46161 7.31276 4.39237 -0.000995 -0.000516 -0.002367 +In 1.4707 4.39642 7.31879 -0.003468 -0.002756 -0.002379 +In 16.10264 13.18524 13.16048 -0.001333 -0.002612 0.003906 +In 13.18524 16.10264 13.16048 -0.002612 -0.001333 0.003906 +In 13.19162 13.19162 16.1152 -0.000808 -0.000808 -0.003779 +In 16.10264 4.37603 4.40079 -0.001333 0.002612 -0.003906 +In 4.37603 16.10264 4.40079 0.002612 -0.001333 -0.003906 +In 4.36966 4.36966 16.1152 0.000808 0.000808 -0.003779 +In 13.19162 4.36966 1.44607 -0.000808 0.000808 0.003779 +In 13.18524 1.45863 4.40079 -0.002612 0.001333 -0.003906 +In 4.36966 13.19162 1.44607 0.000808 -0.000808 0.003779 +In 1.45863 13.18524 4.40079 0.001333 -0.002612 -0.003906 +In 4.37603 1.45863 13.16048 0.002612 0.001333 0.003906 +In 1.45863 4.37603 13.16048 0.001333 0.002612 0.003906 +In 16.09706 16.09706 10.23802 0.001319 0.001319 0.001535 +In 16.12452 10.26006 16.11737 -0.0025 0.000305 -0.002995 +In 10.26006 16.12452 16.11737 0.000305 -0.0025 -0.002995 +In 16.12452 7.30121 1.4439 -0.0025 -0.000305 0.002995 +In 16.09706 1.46421 7.32325 0.001319 -0.001319 -0.001535 +In 7.30121 16.12452 1.4439 -0.000305 -0.0025 0.002995 +In 1.46421 16.09706 7.32325 -0.001319 0.001319 -0.001535 +In 7.30121 1.43676 16.11737 -0.000305 0.0025 -0.002995 +In 1.43676 7.30121 16.11737 0.0025 -0.000305 -0.002995 +In 10.26006 1.43676 1.4439 0.000305 0.0025 0.002995 +In 1.43676 10.26006 1.4439 0.0025 0.000305 0.002995 +In 1.46421 1.46421 10.23802 -0.001319 -0.001319 0.001535 +In 16.10024 16.10024 4.39929 0.000316 0.000316 -0.002121 +In 16.10347 4.3796 16.08543 0.00101 -0.000202 0.003217 +In 16.10347 13.18167 1.47585 0.00101 0.000202 -0.003217 +In 4.3796 16.10347 16.08543 -0.000202 0.00101 0.003217 +In 13.18167 16.10347 1.47585 0.000202 0.00101 -0.003217 +In 16.10024 1.46103 13.16199 0.000316 -0.000316 0.002121 +In 13.18167 1.45781 16.08543 0.000202 -0.00101 0.003217 +In 1.46103 16.10024 13.16199 -0.000316 0.000316 0.002121 +In 1.45781 13.18167 16.08543 -0.00101 0.000202 0.003217 +In 4.3796 1.45781 1.47585 -0.000202 -0.00101 -0.003217 +In 1.45781 4.3796 1.47585 -0.00101 -0.000202 -0.003217 +In 1.46103 1.46103 4.39929 -0.000316 -0.000316 -0.002121 +In 16.10157 16.10157 16.09707 -0.000274 -0.000274 -0.000414 +In 16.10157 1.45971 1.4642 -0.000274 0.000274 0.000414 +In 1.45971 16.10157 1.4642 0.000274 -0.000274 0.000414 +In 1.45971 1.45971 16.09707 0.000274 0.000274 -0.000414 +P 8.78064 8.78064 9.8045 0.0 0.0 0.103975 +P 8.78064 8.78064 7.75678 0.0 0.0 -0.103975 +P 11.69181 11.69181 8.76566 0.010093 0.010093 0.00309 +P 11.82028 8.78603 11.84401 -0.005832 -0.004982 -0.007137 +P 8.78603 11.82028 11.84401 -0.004982 -0.005832 -0.007137 +P 11.82028 8.77524 5.71726 -0.005832 0.004982 0.007137 +P 11.69181 5.86946 8.79562 0.010093 -0.010093 -0.00309 +P 8.77524 11.82028 5.71726 0.004982 -0.005832 0.007137 +P 8.77524 5.741 11.84401 0.004982 0.005832 -0.007137 +P 5.86946 11.69181 8.79562 -0.010093 0.010093 -0.00309 +P 5.741 8.77524 11.84401 0.005832 0.004982 -0.007137 +P 8.78603 5.741 5.71726 -0.004982 0.005832 0.007137 +P 5.741 8.78603 5.71726 0.005832 -0.004982 0.007137 +P 5.86946 5.86946 8.76566 -0.010093 -0.010093 0.00309 +P 14.64161 8.78064 8.78064 -0.000672 0.0 0.0 +P 8.78064 14.64161 8.78064 0.0 -0.000672 0.0 +P 8.78064 8.78064 14.64255 0.0 0.0 0.00419 +P 8.78064 8.78064 2.91872 0.0 0.0 -0.00419 +P 8.78064 2.91967 8.78064 0.0 0.000672 0.0 +P 2.91967 8.78064 8.78064 0.000672 0.0 0.0 +P 14.63715 11.71454 11.71082 0.001415 0.001032 0.000772 +P 11.71454 14.63715 11.71082 0.001032 0.001415 0.000772 +P 11.72848 11.72848 14.6642 -0.000469 -0.000469 -0.001322 +P 14.62386 11.70058 5.85941 0.004172 0.004327 -0.003478 +P 11.70058 14.62386 5.85941 0.004327 0.004172 -0.003478 +P 14.62386 5.86069 11.70187 0.004172 -0.004327 0.003478 +P 11.71278 5.84849 14.64883 0.003077 -0.003077 0.001412 +P 5.86069 14.62386 11.70187 -0.004327 0.004172 0.003478 +P 5.84849 11.71278 14.64883 -0.003077 0.003077 0.001412 +P 14.63715 5.84673 5.85045 0.001415 -0.001032 -0.000772 +P 11.71278 11.71278 2.91245 0.003077 0.003077 -0.001412 +P 11.70058 2.93741 11.70187 0.004327 -0.004172 0.003478 +P 5.84673 14.63715 5.85045 -0.001032 0.001415 -0.000772 +P 5.8328 5.8328 14.6642 0.000469 0.000469 -0.001322 +P 2.93741 11.70058 11.70187 -0.004172 0.004327 0.003478 +P 11.72848 5.8328 2.89707 -0.000469 0.000469 0.001322 +P 11.71454 2.92413 5.85045 0.001032 -0.001415 -0.000772 +P 5.8328 11.72848 2.89707 0.000469 -0.000469 0.001322 +P 2.92413 11.71454 5.85045 -0.001415 0.001032 -0.000772 +P 5.84673 2.92413 11.71082 -0.001032 -0.001415 0.000772 +P 2.92413 5.84673 11.71082 -0.001415 -0.001032 0.000772 +P 5.84849 5.84849 2.91245 -0.003077 -0.003077 -0.001412 +P 5.86069 2.93741 5.85941 -0.004327 -0.004172 -0.003478 +P 2.93741 5.86069 5.85941 -0.004172 -0.004327 -0.003478 +P 14.63054 14.63054 8.78238 0.000727 0.000727 -0.000641 +P 14.68728 8.76402 14.69127 -0.004668 0.002738 -0.006415 +P 8.76402 14.68728 14.69127 0.002738 -0.004668 -0.006415 +P 14.68728 8.79726 2.87 -0.004668 -0.002738 0.006415 +P 14.63054 2.93074 8.7789 0.000727 -0.000727 0.000641 +P 8.79726 14.68728 2.87 -0.002738 -0.004668 0.006415 +P 8.79726 2.87399 14.69127 -0.002738 0.004668 -0.006415 +P 2.93074 14.63054 8.7789 -0.000727 0.000727 0.000641 +P 2.87399 8.79726 14.69127 0.004668 -0.002738 -0.006415 +P 8.76402 2.87399 2.87 0.002738 0.004668 0.006415 +P 2.87399 8.76402 2.87 0.004668 0.002738 0.006415 +P 2.93074 2.93074 8.78238 -0.000727 -0.000727 -0.000641 +P 0.0 11.70695 8.78064 0.0 0.002038 0.0 +P 0.0 8.78064 11.7079 0.0 0.0 0.002824 +P 11.70695 0.0 8.78064 0.002038 0.0 0.0 +P 8.78064 0.0 11.7079 0.0 0.0 0.002824 +P 11.70887 8.78064 0.0 0.005772 0.0 0.0 +P 8.78064 11.70887 0.0 0.0 0.005772 0.0 +P 0.0 8.78064 5.85338 0.0 0.0 -0.002824 +P 0.0 5.85433 8.78064 0.0 -0.002038 0.0 +P 8.78064 0.0 5.85338 0.0 0.0 -0.002824 +P 5.85433 0.0 8.78064 -0.002038 0.0 0.0 +P 8.78064 5.85241 0.0 0.0 -0.005772 0.0 +P 5.85241 8.78064 0.0 -0.005772 0.0 0.0 +P 14.64236 14.64236 14.62945 -0.000144 -0.000144 0.000367 +P 14.63727 14.63727 2.93943 0.000766 0.000766 -0.002805 +P 14.63727 2.92401 14.62185 0.000766 -0.000766 0.002805 +P 2.92401 14.63727 14.62185 -0.000766 0.000766 0.002805 +P 14.64236 2.91892 2.93183 -0.000144 0.000144 -0.000367 +P 2.91892 14.64236 2.93183 0.000144 -0.000144 -0.000367 +P 2.91892 2.91892 14.62945 0.000144 0.000144 0.000367 +P 2.92401 2.92401 2.93943 -0.000766 -0.000766 -0.002805 +P 0.00605 14.63739 11.69532 -0.002914 -0.000416 0.004366 +P 17.55923 11.71803 14.62417 0.000754 0.001197 0.001665 +P 14.63739 0.00605 11.69532 -0.000416 -0.002914 0.004366 +P 14.65058 11.7211 0.00566 -0.000722 0.001719 -0.002383 +P 11.71803 17.55923 14.62417 0.001197 0.000754 0.001665 +P 11.7211 14.65058 0.00566 0.001719 -0.000722 -0.002383 +P 17.55523 14.63739 5.86595 0.002914 -0.000416 -0.004366 +P 14.63739 17.55523 5.86595 -0.000416 0.002914 -0.004366 +P 0.00204 5.84324 14.62417 -0.000754 -0.001197 0.001665 +P 14.65058 5.84017 17.55562 -0.000722 -0.001719 0.002383 +P 0.00204 11.71803 2.93711 -0.000754 0.001197 -0.001665 +P 5.84324 0.00204 14.62417 -0.001197 -0.000754 0.001665 +P 5.84017 14.65058 17.55562 -0.001719 -0.000722 0.002383 +P 11.71803 0.00204 2.93711 0.001197 -0.000754 -0.001665 +P 17.55523 2.92389 11.69532 0.002914 0.000416 0.004366 +P 11.7211 2.91069 17.55562 0.001719 0.000722 0.002383 +P 17.55923 5.84324 2.93711 0.000754 -0.001197 -0.001665 +P 2.92389 17.55523 11.69532 0.000416 0.002914 0.004366 +P 0.00605 2.92389 5.86595 -0.002914 0.000416 -0.004366 +P 2.91069 11.7211 17.55562 0.000722 0.001719 0.002383 +P 5.84324 17.55923 2.93711 -0.001197 0.000754 -0.001665 +P 2.92389 0.00605 5.86595 0.000416 -0.002914 -0.004366 +P 5.84017 2.91069 0.00566 -0.001719 0.000722 -0.002383 +P 2.91069 5.84017 0.00566 0.000722 -0.001719 -0.002383 +P 0.0 0.0 8.78064 0.0 0.0 0.0 +P 0.0 8.78064 0.0 0.0 0.0 0.0 +P 8.78064 0.0 0.0 0.0 0.0 0.0 +P 0.0 0.0 14.62871 0.0 0.0 0.001205 +P 0.0 14.63795 0.0 0.0 0.002265 0.0 +P 14.63795 0.0 0.0 0.002265 0.0 0.0 +P 0.0 0.0 2.93256 0.0 0.0 -0.001205 +P 0.0 2.92332 0.0 0.0 -0.002265 0.0 +P 2.92332 0.0 0.0 -0.002265 0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12434407 stress="-6.13705 0.0 0.0 0.0 -6.13705 0.0 0.0 0.0 -4.6135" pbc="T T T" +In 10.44114 10.44114 10.55175 -0.00104 -0.00104 0.006649 +In 10.44114 7.12013 7.00952 -0.00104 0.00104 -0.006649 +In 7.12013 10.44114 7.00952 0.00104 -0.00104 -0.006649 +In 7.12013 7.12013 10.55175 0.00104 0.00104 0.006649 +In 13.16508 10.2122 7.31015 0.002993 0.006362 0.002568 +In 13.16508 7.34907 10.25112 0.002993 -0.006362 -0.002568 +In 10.2122 13.16508 7.31015 0.006362 0.002993 0.002568 +In 10.24578 7.3155 13.18847 -0.001535 0.001535 0.006672 +In 7.34907 13.16508 10.25112 -0.006362 0.002993 -0.002568 +In 7.3155 10.24578 13.18847 0.001535 -0.001535 0.006672 +In 10.24578 10.24578 4.37281 -0.001535 -0.001535 -0.006672 +In 10.2122 4.3962 10.25112 0.006362 -0.002993 -0.002568 +In 4.3962 10.2122 10.25112 -0.002993 0.006362 -0.002568 +In 7.3155 7.3155 4.37281 0.001535 0.001535 -0.006672 +In 7.34907 4.3962 7.31015 -0.006362 -0.002993 0.002568 +In 4.3962 7.34907 7.31015 -0.002993 -0.006362 0.002568 +In 13.16309 13.16309 10.23396 0.006523 0.006523 0.002519 +In 13.26188 10.26559 13.26961 -0.00953 -0.008016 -0.010647 +In 10.26559 13.26188 13.26961 -0.008016 -0.00953 -0.010647 +In 13.26188 7.29568 4.29167 -0.00953 0.008016 0.010647 +In 13.16309 4.39818 7.32731 0.006523 -0.006523 -0.002519 +In 7.29568 13.26188 4.29167 0.008016 -0.00953 0.010647 +In 4.39818 13.16309 7.32731 -0.006523 0.006523 -0.002519 +In 7.29568 4.2994 13.26961 0.008016 0.00953 -0.010647 +In 4.2994 7.29568 13.26961 0.00953 0.008016 -0.010647 +In 10.26559 4.2994 4.29167 -0.008016 0.00953 0.010647 +In 4.2994 10.26559 4.29167 0.00953 -0.008016 0.010647 +In 4.39818 4.39818 10.23396 -0.006523 -0.006523 0.002519 +In 16.09918 10.24866 10.24922 0.001226 -0.001006 0.000153 +In 10.24866 16.09918 10.24922 -0.001006 0.001226 0.000153 +In 10.2503 10.2503 16.09855 0.000419 0.000419 0.003901 +In 16.09918 7.31261 7.31205 0.001226 0.001006 -0.000153 +In 13.16804 13.16804 4.39081 0.002344 0.002344 -0.002268 +In 13.16804 4.39324 13.17046 0.002344 -0.002344 0.002268 +In 7.31261 16.09918 7.31205 0.001006 0.001226 -0.000153 +In 7.31097 7.31097 16.09855 -0.000419 -0.000419 0.003901 +In 4.39324 13.16804 13.17046 -0.002344 0.002344 0.002268 +In 10.2503 7.31097 1.46272 0.000419 -0.000419 -0.003901 +In 7.31097 10.2503 1.46272 -0.000419 0.000419 -0.003901 +In 10.24866 1.4621 7.31205 -0.001006 -0.001226 -0.000153 +In 7.31261 1.4621 10.24922 0.001006 -0.001226 0.000153 +In 1.4621 10.24866 7.31205 -0.001226 -0.001006 -0.000153 +In 1.4621 7.31261 10.24922 -0.001226 0.001006 0.000153 +In 4.39324 4.39324 4.39081 -0.002344 -0.002344 -0.002268 +In 16.09088 13.16506 7.31862 0.001965 0.003005 -0.001711 +In 13.16506 16.09088 7.31862 0.003005 0.001965 -0.001711 +In 16.09972 7.31267 13.16904 0.000836 0.000864 0.002904 +In 13.17721 7.30911 16.11246 0.003607 -0.000535 -0.001273 +In 7.31267 16.09972 13.16904 0.000864 0.000836 0.002904 +In 7.30911 13.17721 16.11246 -0.000535 0.003607 -0.001273 +In 16.09972 10.24861 4.39223 0.000836 -0.000864 -0.002904 +In 16.09088 4.39621 10.24265 0.001965 -0.003005 0.001711 +In 10.24861 16.09972 4.39223 -0.000864 0.000836 -0.002904 +In 10.25216 4.38406 16.11246 0.000535 -0.003607 -0.001273 +In 4.39621 16.09088 10.24265 -0.003005 0.001965 0.001711 +In 4.38406 10.25216 16.11246 -0.003607 0.000535 -0.001273 +In 13.17721 10.25216 1.44882 0.003607 0.000535 0.001273 +In 10.25216 13.17721 1.44882 0.000535 0.003607 0.001273 +In 13.16506 1.47039 10.24265 0.003005 -0.001965 0.001711 +In 10.24861 1.46155 13.16904 -0.000864 -0.000836 0.002904 +In 1.47039 13.16506 10.24265 -0.001965 0.003005 0.001711 +In 1.46155 10.24861 13.16904 -0.000836 -0.000864 0.002904 +In 7.30911 4.38406 1.44882 -0.000535 -0.003607 0.001273 +In 7.31267 1.46155 4.39223 0.000864 -0.000836 -0.002904 +In 4.38406 7.30911 1.44882 -0.003607 -0.000535 0.001273 +In 4.39621 1.47039 7.31862 -0.003005 -0.001965 -0.001711 +In 1.46155 7.31267 4.39223 -0.000836 0.000864 -0.002904 +In 1.47039 4.39621 7.31862 -0.001965 -0.003005 -0.001711 +In 16.10249 13.18501 13.16078 -8.5e-5 -0.001314 0.003159 +In 13.18501 16.10249 13.16078 -0.001314 -8.5e-5 0.003159 +In 13.19157 13.19157 16.11486 -0.000732 -0.000732 -0.001866 +In 16.10249 4.37626 4.40049 -8.5e-5 0.001314 -0.003159 +In 4.37626 16.10249 4.40049 0.001314 -8.5e-5 -0.003159 +In 4.36971 4.36971 16.11486 0.000732 0.000732 -0.001866 +In 13.19157 4.36971 1.44642 -0.000732 0.000732 0.001866 +In 13.18501 1.45878 4.40049 -0.001314 8.5e-5 -0.003159 +In 4.36971 13.19157 1.44642 0.000732 -0.000732 0.001866 +In 1.45878 13.18501 4.40049 8.5e-5 -0.001314 -0.003159 +In 4.37626 1.45878 13.16078 0.001314 8.5e-5 0.003159 +In 1.45878 4.37626 13.16078 8.5e-5 0.001314 0.003159 +In 16.09718 16.09718 10.23818 0.000208 0.000208 0.00032 +In 16.12439 10.26035 16.11717 -0.003078 -0.00542 -0.002654 +In 10.26035 16.12439 16.11717 -0.00542 -0.003078 -0.002654 +In 16.12439 7.30092 1.4441 -0.003078 0.00542 0.002654 +In 16.09718 1.46409 7.3231 0.000208 -0.000208 -0.00032 +In 7.30092 16.12439 1.4441 0.00542 -0.003078 0.002654 +In 1.46409 16.09718 7.3231 -0.000208 0.000208 -0.00032 +In 7.30092 1.43688 16.11717 0.00542 0.003078 -0.002654 +In 1.43688 7.30092 16.11717 0.003078 0.00542 -0.002654 +In 10.26035 1.43688 1.4441 -0.00542 0.003078 0.002654 +In 1.43688 10.26035 1.4441 0.003078 -0.00542 0.002654 +In 1.46409 1.46409 10.23818 -0.000208 -0.000208 0.00032 +In 16.10029 16.10029 4.39911 -0.00037 -0.00037 -0.001385 +In 16.10358 4.3796 16.08567 -0.000169 -0.000736 0.002668 +In 16.10358 13.18167 1.4756 -0.000169 0.000736 -0.002668 +In 4.3796 16.10358 16.08567 -0.000736 -0.000169 0.002668 +In 13.18167 16.10358 1.4756 0.000736 -0.000169 -0.002668 +In 16.10029 1.46098 13.16217 -0.00037 0.00037 0.001385 +In 13.18167 1.4577 16.08567 0.000736 0.000169 0.002668 +In 1.46098 16.10029 13.16217 0.00037 -0.00037 0.001385 +In 1.4577 13.18167 16.08567 0.000169 0.000736 0.002668 +In 4.3796 1.4577 1.4756 -0.000736 0.000169 -0.002668 +In 1.4577 4.3796 1.4756 0.000169 -0.000736 -0.002668 +In 1.46098 1.46098 4.39911 0.00037 0.00037 -0.001385 +In 16.10153 16.10153 16.09704 0.000116 0.000116 -0.000453 +In 16.10153 1.45974 1.46424 0.000116 -0.000116 0.000453 +In 1.45974 16.10153 1.46424 -0.000116 0.000116 0.000453 +In 1.45974 1.45974 16.09704 -0.000116 -0.000116 -0.000453 +P 8.78064 8.78064 9.80801 0.0 -0.0 -0.017856 +P 8.78064 8.78064 7.75327 0.0 -0.0 0.017856 +P 11.69224 11.69224 8.76617 0.012764 0.012764 0.000486 +P 11.81942 8.78546 11.84333 0.007846 -0.002016 -0.000552 +P 8.78546 11.81942 11.84333 -0.002016 0.007846 -0.000552 +P 11.81942 8.77582 5.71794 0.007846 0.002016 0.000552 +P 11.69224 5.86903 8.7951 0.012764 -0.012764 -0.000486 +P 8.77582 11.81942 5.71794 0.002016 0.007846 0.000552 +P 8.77582 5.74185 11.84333 0.002016 -0.007846 -0.000552 +P 5.86903 11.69224 8.7951 -0.012764 0.012764 -0.000486 +P 5.74185 8.77582 11.84333 -0.007846 0.002016 -0.000552 +P 8.78546 5.74185 5.71794 -0.002016 -0.007846 0.000552 +P 5.74185 8.78546 5.71794 -0.007846 -0.002016 0.000552 +P 5.86903 5.86903 8.76617 -0.012764 -0.012764 0.000486 +P 14.64163 8.78064 8.78064 -0.002037 -0.0 0.0 +P 8.78064 14.64163 8.78064 0.0 -0.002037 0.0 +P 8.78064 8.78064 14.64291 0.0 -0.0 0.002946 +P 8.78064 8.78064 2.91836 0.0 -0.0 -0.002946 +P 8.78064 2.91965 8.78064 0.0 0.002037 0.0 +P 2.91965 8.78064 8.78064 0.002037 -0.0 0.0 +P 14.63719 11.71458 11.71092 0.002463 0.00114 0.000109 +P 11.71458 14.63719 11.71092 0.00114 0.002463 0.000109 +P 11.72844 11.72844 14.66397 -0.000808 -0.000808 0.001236 +P 14.62415 11.70081 5.85909 0.003603 0.004724 -0.001542 +P 11.70081 14.62415 5.85909 0.004724 0.003603 -0.001542 +P 14.62415 5.86046 11.70219 0.003603 -0.004724 0.001542 +P 11.71303 5.84824 14.64899 0.001422 -0.001422 -0.000378 +P 5.86046 14.62415 11.70219 -0.004724 0.003603 0.001542 +P 5.84824 11.71303 14.64899 -0.001422 0.001422 -0.000378 +P 14.63719 5.8467 5.85036 0.002463 -0.00114 -0.000109 +P 11.71303 11.71303 2.91229 0.001422 0.001422 0.000378 +P 11.70081 2.93712 11.70219 0.004724 -0.003603 0.001542 +P 5.8467 14.63719 5.85036 -0.00114 0.002463 -0.000109 +P 5.83284 5.83284 14.66397 0.000808 0.000808 0.001236 +P 2.93712 11.70081 11.70219 -0.003603 0.004724 0.001542 +P 11.72844 5.83284 2.89731 -0.000808 0.000808 -0.001236 +P 11.71458 2.92409 5.85036 0.00114 -0.002463 -0.000109 +P 5.83284 11.72844 2.89731 0.000808 -0.000808 -0.001236 +P 2.92409 11.71458 5.85036 -0.002463 0.00114 -0.000109 +P 5.8467 2.92409 11.71092 -0.00114 -0.002463 0.000109 +P 2.92409 5.8467 11.71092 -0.002463 -0.00114 0.000109 +P 5.84824 5.84824 2.91229 -0.001422 -0.001422 0.000378 +P 5.86046 2.93712 5.85909 -0.004724 -0.003603 -0.001542 +P 2.93712 5.86046 5.85909 -0.003603 -0.004724 -0.001542 +P 14.63064 14.63064 8.78224 0.000472 0.000472 0.001152 +P 14.68687 8.76406 14.69075 -0.002554 0.005548 -0.0041 +P 8.76406 14.68687 14.69075 0.005548 -0.002554 -0.0041 +P 14.68687 8.79722 2.87052 -0.002554 -0.005548 0.0041 +P 14.63064 2.93063 8.77903 0.000472 -0.000472 -0.001152 +P 8.79722 14.68687 2.87052 -0.005548 -0.002554 0.0041 +P 8.79722 2.8744 14.69075 -0.005548 0.002554 -0.0041 +P 2.93063 14.63064 8.77903 -0.000472 0.000472 -0.001152 +P 2.8744 8.79722 14.69075 0.002554 -0.005548 -0.0041 +P 8.76406 2.8744 2.87052 0.005548 0.002554 0.0041 +P 2.8744 8.76406 2.87052 0.002554 0.005548 0.0041 +P 2.93063 2.93063 8.78224 -0.000472 -0.000472 0.001152 +P 0.0 11.70714 8.78064 0.0 0.000277 0.0 +P 0.0 8.78064 11.70813 0.0 -0.0 0.001556 +P 11.70714 0.0 8.78064 0.000277 -0.0 0.0 +P 8.78064 0.0 11.70813 0.0 -0.0 0.001556 +P 11.70932 8.78064 0.0 0.003194 -0.0 0.0 +P 8.78064 11.70932 0.0 0.0 0.003194 0.0 +P 0.0 8.78064 5.85315 0.0 -0.0 -0.001556 +P 0.0 5.85414 8.78064 0.0 -0.000277 0.0 +P 8.78064 0.0 5.85315 0.0 -0.0 -0.001556 +P 5.85414 0.0 8.78064 -0.000277 -0.0 0.0 +P 8.78064 5.85195 0.0 0.0 -0.003194 0.0 +P 5.85195 8.78064 0.0 -0.003194 -0.0 0.0 +P 14.64234 14.64234 14.62949 -1.1e-5 -1.1e-5 0.000365 +P 14.6373 14.6373 2.93926 0.001094 0.001094 -0.003645 +P 14.6373 2.92397 14.62201 0.001094 -0.001094 0.003645 +P 2.92397 14.6373 14.62201 -0.001094 0.001094 0.003645 +P 14.64234 2.91893 2.93179 -1.1e-5 1.1e-5 -0.000365 +P 2.91893 14.64234 2.93179 1.1e-5 -1.1e-5 -0.000365 +P 2.91893 2.91893 14.62949 1.1e-5 1.1e-5 0.000365 +P 2.92397 2.92397 2.93926 -0.001094 -0.001094 -0.003645 +P 0.00588 14.63736 11.69556 -0.003249 -1.9e-5 0.005369 +P 17.55924 11.71805 14.62435 0.001631 0.001835 0.000809 +P 14.63736 0.00588 11.69556 -1.9e-5 -0.003249 0.005369 +P 14.6506 11.72116 0.00548 -0.001665 0.002338 -0.001851 +P 11.71805 17.55924 14.62435 0.001835 0.001631 0.000809 +P 11.72116 14.6506 0.00548 0.002338 -0.001665 -0.001851 +P 17.55539 14.63736 5.86572 0.003249 -1.9e-5 -0.005369 +P 14.63736 17.55539 5.86572 -1.9e-5 0.003249 -0.005369 +P 0.00204 5.84322 14.62435 -0.001631 -0.001835 0.000809 +P 14.6506 5.84012 17.5558 -0.001665 -0.002338 0.001851 +P 0.00204 11.71805 2.93692 -0.001631 0.001835 -0.000809 +P 5.84322 0.00204 14.62435 -0.001835 -0.001631 0.000809 +P 5.84012 14.6506 17.5558 -0.002338 -0.001665 0.001851 +P 11.71805 0.00204 2.93692 0.001835 -0.001631 -0.000809 +P 17.55539 2.92391 11.69556 0.003249 1.9e-5 0.005369 +P 11.72116 2.91068 17.5558 0.002338 0.001665 0.001851 +P 17.55924 5.84322 2.93692 0.001631 -0.001835 -0.000809 +P 2.92391 17.55539 11.69556 1.9e-5 0.003249 0.005369 +P 0.00588 2.92391 5.86572 -0.003249 1.9e-5 -0.005369 +P 2.91068 11.72116 17.5558 0.001665 0.002338 0.001851 +P 5.84322 17.55924 2.93692 -0.001835 0.001631 -0.000809 +P 2.92391 0.00588 5.86572 1.9e-5 -0.003249 -0.005369 +P 5.84012 2.91068 0.00548 -0.002338 0.001665 -0.001851 +P 2.91068 5.84012 0.00548 0.001665 -0.002338 -0.001851 +P 0.0 0.0 8.78064 0.0 -0.0 0.0 +P 0.0 8.78064 0.0 0.0 -0.0 0.0 +P 8.78064 0.0 0.0 0.0 -0.0 0.0 +P 0.0 0.0 14.62875 0.0 -0.0 0.002068 +P 0.0 14.6381 0.0 0.0 0.002117 0.0 +P 14.6381 0.0 0.0 0.002117 -0.0 0.0 +P 0.0 0.0 2.93252 0.0 -0.0 -0.002068 +P 0.0 2.92318 0.0 0.0 -0.002117 0.0 +P 2.92318 0.0 0.0 -0.002117 -0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12435061 stress="-6.13767 0.0 0.0 0.0 -6.13767 -0.0 0.0 -0.0 -4.62051" pbc="T T T" +In 10.44132 10.44132 10.55189 -0.003459 -0.003459 0.004638 +In 10.44132 7.11995 7.00939 -0.003459 0.003459 -0.004638 +In 7.11995 10.44132 7.00939 0.003459 -0.003459 -0.004638 +In 7.11995 7.11995 10.55189 0.003459 0.003459 0.004638 +In 13.1651 10.21228 7.31017 0.002887 0.00559 0.002466 +In 13.1651 7.34899 10.25111 0.002887 -0.00559 -0.002466 +In 10.21228 13.1651 7.31017 0.00559 0.002887 0.002466 +In 10.24578 7.3155 13.18848 -0.001658 0.001658 0.006846 +In 7.34899 13.1651 10.25111 -0.00559 0.002887 -0.002466 +In 7.3155 10.24578 13.18848 0.001658 -0.001658 0.006846 +In 10.24578 10.24578 4.3728 -0.001658 -0.001658 -0.006846 +In 10.21228 4.39618 10.25111 0.00559 -0.002887 -0.002466 +In 4.39618 10.21228 10.25111 -0.002887 0.00559 -0.002466 +In 7.3155 7.3155 4.3728 0.001658 0.001658 -0.006846 +In 7.34899 4.39618 7.31017 -0.00559 -0.002887 0.002466 +In 4.39618 7.34899 7.31017 -0.002887 -0.00559 0.002466 +In 13.1631 13.1631 10.23401 0.006796 0.006796 0.00189 +In 13.26184 10.26564 13.26957 -0.009396 -0.009346 -0.010659 +In 10.26564 13.26184 13.26957 -0.009346 -0.009396 -0.010659 +In 13.26184 7.29563 4.2917 -0.009396 0.009346 0.010659 +In 13.1631 4.39817 7.32726 0.006796 -0.006796 -0.00189 +In 7.29563 13.26184 4.2917 0.009346 -0.009396 0.010659 +In 4.39817 13.1631 7.32726 -0.006796 0.006796 -0.00189 +In 7.29563 4.29943 13.26957 0.009346 0.009396 -0.010659 +In 4.29943 7.29563 13.26957 0.009396 0.009346 -0.010659 +In 10.26564 4.29943 4.2917 -0.009346 0.009396 0.010659 +In 4.29943 10.26564 4.2917 0.009396 -0.009346 0.010659 +In 4.39817 4.39817 10.23401 -0.006796 -0.006796 0.00189 +In 16.09918 10.24866 10.24923 0.001292 -0.001103 9.4e-5 +In 10.24866 16.09918 10.24923 -0.001103 0.001292 9.4e-5 +In 10.25031 10.25031 16.09857 0.000275 0.000275 0.00393 +In 16.09918 7.31261 7.31205 0.001292 0.001103 -9.4e-5 +In 13.16805 13.16805 4.39081 0.002205 0.002205 -0.002314 +In 13.16805 4.39323 13.17047 0.002205 -0.002205 0.002314 +In 7.31261 16.09918 7.31205 0.001103 0.001292 -9.4e-5 +In 7.31097 7.31097 16.09857 -0.000275 -0.000275 0.00393 +In 4.39323 13.16805 13.17047 -0.002205 0.002205 0.002314 +In 10.25031 7.31097 1.46271 0.000275 -0.000275 -0.00393 +In 7.31097 10.25031 1.46271 -0.000275 0.000275 -0.00393 +In 10.24866 1.4621 7.31205 -0.001103 -0.001292 -9.4e-5 +In 7.31261 1.4621 10.24923 0.001103 -0.001292 9.4e-5 +In 1.4621 10.24866 7.31205 -0.001292 -0.001103 -9.4e-5 +In 1.4621 7.31261 10.24923 -0.001292 0.001103 9.4e-5 +In 4.39323 4.39323 4.39081 -0.002205 -0.002205 -0.002314 +In 16.09091 13.16508 7.31861 0.001671 0.002927 -0.001556 +In 13.16508 16.09091 7.31861 0.002927 0.001671 -0.001556 +In 16.09973 7.31266 13.16906 0.000771 0.001093 0.002826 +In 13.17723 7.30911 16.11245 0.003442 -0.000431 -0.001246 +In 7.31266 16.09973 13.16906 0.001093 0.000771 0.002826 +In 7.30911 13.17723 16.11245 -0.000431 0.003442 -0.001246 +In 16.09973 10.24861 4.39222 0.000771 -0.001093 -0.002826 +In 16.09091 4.3962 10.24267 0.001671 -0.002927 0.001556 +In 10.24861 16.09973 4.39222 -0.001093 0.000771 -0.002826 +In 10.25217 4.38405 16.11245 0.000431 -0.003442 -0.001246 +In 4.3962 16.09091 10.24267 -0.002927 0.001671 0.001556 +In 4.38405 10.25217 16.11245 -0.003442 0.000431 -0.001246 +In 13.17723 10.25217 1.44882 0.003442 0.000431 0.001246 +In 10.25217 13.17723 1.44882 0.000431 0.003442 0.001246 +In 13.16508 1.47037 10.24267 0.002927 -0.001671 0.001556 +In 10.24861 1.46155 13.16906 -0.001093 -0.000771 0.002826 +In 1.47037 13.16508 10.24267 -0.001671 0.002927 0.001556 +In 1.46155 10.24861 13.16906 -0.000771 -0.001093 0.002826 +In 7.30911 4.38405 1.44882 -0.000431 -0.003442 0.001246 +In 7.31266 1.46155 4.39222 0.001093 -0.000771 -0.002826 +In 4.38405 7.30911 1.44882 -0.003442 -0.000431 0.001246 +In 4.3962 1.47037 7.31861 -0.002927 -0.001671 -0.001556 +In 1.46155 7.31266 4.39222 -0.000771 0.001093 -0.002826 +In 1.47037 4.3962 7.31861 -0.001671 -0.002927 -0.001556 +In 16.10248 13.18499 13.16081 0.000145 -0.001006 0.002842 +In 13.18499 16.10248 13.16081 -0.001006 0.000145 0.002842 +In 13.19156 13.19156 16.11482 -0.000695 -0.000695 -0.001415 +In 16.10248 4.37628 4.40047 0.000145 0.001006 -0.002842 +In 4.37628 16.10248 4.40047 0.001006 0.000145 -0.002842 +In 4.36971 4.36971 16.11482 0.000695 0.000695 -0.001415 +In 13.19156 4.36971 1.44645 -0.000695 0.000695 0.001415 +In 13.18499 1.4588 4.40047 -0.001006 -0.000145 -0.002842 +In 4.36971 13.19156 1.44645 0.000695 -0.000695 0.001415 +In 1.4588 13.18499 4.40047 -0.000145 -0.001006 -0.002842 +In 4.37628 1.4588 13.16081 0.001006 -0.000145 0.002842 +In 1.4588 4.37628 13.16081 -0.000145 0.001006 0.002842 +In 16.09719 16.09719 10.23819 5.0e-5 5.0e-5 0.000125 +In 16.12438 10.26038 16.11715 -0.003076 -0.006106 -0.002522 +In 10.26038 16.12438 16.11715 -0.006106 -0.003076 -0.002522 +In 16.12438 7.3009 1.44412 -0.003076 0.006106 0.002522 +In 16.09719 1.46408 7.32308 5.0e-5 -5.0e-5 -0.000125 +In 7.3009 16.12438 1.44412 0.006106 -0.003076 0.002522 +In 1.46408 16.09719 7.32308 -5.0e-5 5.0e-5 -0.000125 +In 7.3009 1.4369 16.11715 0.006106 0.003076 -0.002522 +In 1.4369 7.3009 16.11715 0.003076 0.006106 -0.002522 +In 10.26038 1.4369 1.44412 -0.006106 0.003076 0.002522 +In 1.4369 10.26038 1.44412 0.003076 -0.006106 0.002522 +In 1.46408 1.46408 10.23819 -5.0e-5 -5.0e-5 0.000125 +In 16.1003 16.1003 4.39909 -0.000469 -0.000469 -0.001203 +In 16.10359 4.3796 16.08569 -0.000368 -0.00078 0.00243 +In 16.10359 13.18167 1.47558 -0.000368 0.00078 -0.00243 +In 4.3796 16.10359 16.08569 -0.00078 -0.000368 0.00243 +In 13.18167 16.10359 1.47558 0.00078 -0.000368 -0.00243 +In 16.1003 1.46098 13.16218 -0.000469 0.000469 0.001203 +In 13.18167 1.45769 16.08569 0.00078 0.000368 0.00243 +In 1.46098 16.1003 13.16218 0.000469 -0.000469 0.001203 +In 1.45769 13.18167 16.08569 0.000368 0.00078 0.00243 +In 4.3796 1.45769 1.47558 -0.00078 0.000368 -0.00243 +In 1.45769 4.3796 1.47558 0.000368 -0.00078 -0.00243 +In 1.46098 1.46098 4.39909 0.000469 0.000469 -0.001203 +In 16.10153 16.10153 16.09704 0.000208 0.000208 -0.000414 +In 16.10153 1.45975 1.46424 0.000208 -0.000208 0.000414 +In 1.45975 16.10153 1.46424 -0.000208 0.000208 0.000414 +In 1.45975 1.45975 16.09704 -0.000208 -0.000208 -0.000414 +P 8.78064 8.78064 9.80832 -0.0 -0.0 -0.028369 +P 8.78064 8.78064 7.75295 -0.0 -0.0 0.028369 +P 11.69228 11.69228 8.76622 0.013034 0.013034 0.000281 +P 11.81935 8.78541 11.84327 0.009031 -0.001718 4.0e-5 +P 8.78541 11.81935 11.84327 -0.001718 0.009031 4.0e-5 +P 11.81935 8.77587 5.718 0.009031 0.001718 -4.0e-5 +P 11.69228 5.86899 8.79506 0.013034 -0.013034 -0.000281 +P 8.77587 11.81935 5.718 0.001718 0.009031 -4.0e-5 +P 8.77587 5.74193 11.84327 0.001718 -0.009031 4.0e-5 +P 5.86899 11.69228 8.79506 -0.013034 0.013034 -0.000281 +P 5.74193 8.77587 11.84327 -0.009031 0.001718 4.0e-5 +P 8.78541 5.74193 5.718 -0.001718 -0.009031 -4.0e-5 +P 5.74193 8.78541 5.718 -0.009031 -0.001718 -4.0e-5 +P 5.86899 5.86899 8.76622 -0.013034 -0.013034 0.000281 +P 14.64163 8.78064 8.78064 -0.002137 -0.0 -0.0 +P 8.78064 14.64163 8.78064 -0.0 -0.002137 -0.0 +P 8.78064 8.78064 14.64295 -0.0 -0.0 0.002855 +P 8.78064 8.78064 2.91833 -0.0 -0.0 -0.002855 +P 8.78064 2.91965 8.78064 -0.0 0.002137 -0.0 +P 2.91965 8.78064 8.78064 0.002137 -0.0 -0.0 +P 14.63719 11.71458 11.71093 0.002517 0.001156 6.6e-5 +P 11.71458 14.63719 11.71093 0.001156 0.002517 6.6e-5 +P 11.72843 11.72843 14.66395 -0.000826 -0.000826 0.001415 +P 14.62418 11.70083 5.85906 0.003545 0.004764 -0.001371 +P 11.70083 14.62418 5.85906 0.004764 0.003545 -0.001371 +P 14.62418 5.86044 11.70222 0.003545 -0.004764 0.001371 +P 11.71305 5.84822 14.649 0.001285 -0.001285 -0.000537 +P 5.86044 14.62418 11.70222 -0.004764 0.003545 0.001371 +P 5.84822 11.71305 14.649 -0.001285 0.001285 -0.000537 +P 14.63719 5.84669 5.85035 0.002517 -0.001156 -6.6e-5 +P 11.71305 11.71305 2.91228 0.001285 0.001285 0.000537 +P 11.70083 2.9371 11.70222 0.004764 -0.003545 0.001371 +P 5.84669 14.63719 5.85035 -0.001156 0.002517 -6.6e-5 +P 5.83284 5.83284 14.66395 0.000826 0.000826 0.001415 +P 2.9371 11.70083 11.70222 -0.003545 0.004764 0.001371 +P 11.72843 5.83284 2.89733 -0.000826 0.000826 -0.001415 +P 11.71458 2.92408 5.85035 0.001156 -0.002517 -6.6e-5 +P 5.83284 11.72843 2.89733 0.000826 -0.000826 -0.001415 +P 2.92408 11.71458 5.85035 -0.002517 0.001156 -6.6e-5 +P 5.84669 2.92408 11.71093 -0.001156 -0.002517 6.6e-5 +P 2.92408 5.84669 11.71093 -0.002517 -0.001156 6.6e-5 +P 5.84822 5.84822 2.91228 -0.001285 -0.001285 0.000537 +P 5.86044 2.9371 5.85906 -0.004764 -0.003545 -0.001371 +P 2.9371 5.86044 5.85906 -0.003545 -0.004764 -0.001371 +P 14.63065 14.63065 8.78223 0.000463 0.000463 0.00131 +P 14.68684 8.76406 14.69071 -0.002372 0.005778 -0.003902 +P 8.76406 14.68684 14.69071 0.005778 -0.002372 -0.003902 +P 14.68684 8.79721 2.87057 -0.002372 -0.005778 0.003902 +P 14.63065 2.93062 8.77905 0.000463 -0.000463 -0.00131 +P 8.79721 14.68684 2.87057 -0.005778 -0.002372 0.003902 +P 8.79721 2.87444 14.69071 -0.005778 0.002372 -0.003902 +P 2.93062 14.63065 8.77905 -0.000463 0.000463 -0.00131 +P 2.87444 8.79721 14.69071 0.002372 -0.005778 -0.003902 +P 8.76406 2.87444 2.87057 0.005778 0.002372 0.003902 +P 2.87444 8.76406 2.87057 0.002372 0.005778 0.003902 +P 2.93062 2.93062 8.78223 -0.000463 -0.000463 0.00131 +P 0.0 11.70716 8.78064 -0.0 0.000131 -0.0 +P 0.0 8.78064 11.70815 -0.0 -0.0 0.001451 +P 11.70716 0.0 8.78064 0.000131 -0.0 -0.0 +P 8.78064 0.0 11.70815 -0.0 -0.0 0.001451 +P 11.70937 8.78064 0.0 0.002973 -0.0 -0.0 +P 8.78064 11.70937 0.0 -0.0 0.002973 -0.0 +P 0.0 8.78064 5.85313 -0.0 -0.0 -0.001451 +P 0.0 5.85412 8.78064 -0.0 -0.000131 -0.0 +P 8.78064 0.0 5.85313 -0.0 -0.0 -0.001451 +P 5.85412 0.0 8.78064 -0.000131 -0.0 -0.0 +P 8.78064 5.85191 0.0 -0.0 -0.002973 -0.0 +P 5.85191 8.78064 0.0 -0.002973 -0.0 -0.0 +P 14.64234 14.64234 14.62949 -1.5e-5 -1.5e-5 0.000367 +P 14.63731 14.63731 2.93925 0.001123 0.001123 -0.003718 +P 14.63731 2.92397 14.62203 0.001123 -0.001123 0.003718 +P 2.92397 14.63731 14.62203 -0.001123 0.001123 0.003718 +P 14.64234 2.91893 2.93178 -1.5e-5 1.5e-5 -0.000367 +P 2.91893 14.64234 2.93178 1.5e-5 -1.5e-5 -0.000367 +P 2.91893 2.91893 14.62949 1.5e-5 1.5e-5 0.000367 +P 2.92397 2.92397 2.93925 -0.001123 -0.001123 -0.003718 +P 0.00587 14.63736 11.69558 -0.003276 1.1e-5 0.005455 +P 17.55924 11.71806 14.62437 0.001684 0.001888 0.000737 +P 14.63736 0.00587 11.69558 1.1e-5 -0.003276 0.005455 +P 14.6506 11.72116 0.00546 -0.001739 0.002391 -0.001822 +P 11.71806 17.55924 14.62437 0.001888 0.001684 0.000737 +P 11.72116 14.6506 0.00546 0.002391 -0.001739 -0.001822 +P 17.55541 14.63736 5.8657 0.003276 1.1e-5 -0.005455 +P 14.63736 17.55541 5.8657 1.1e-5 0.003276 -0.005455 +P 0.00204 5.84322 14.62437 -0.001684 -0.001888 0.000737 +P 14.6506 5.84011 17.55582 -0.001739 -0.002391 0.001822 +P 0.00204 11.71806 2.93691 -0.001684 0.001888 -0.000737 +P 5.84322 0.00204 14.62437 -0.001888 -0.001684 0.000737 +P 5.84011 14.6506 17.55582 -0.002391 -0.001739 0.001822 +P 11.71806 0.00204 2.93691 0.001888 -0.001684 -0.000737 +P 17.55541 2.92391 11.69558 0.003276 -1.1e-5 0.005455 +P 11.72116 2.91068 17.55582 0.002391 0.001739 0.001822 +P 17.55924 5.84322 2.93691 0.001684 -0.001888 -0.000737 +P 2.92391 17.55541 11.69558 -1.1e-5 0.003276 0.005455 +P 0.00587 2.92391 5.8657 -0.003276 -1.1e-5 -0.005455 +P 2.91068 11.72116 17.55582 0.001739 0.002391 0.001822 +P 5.84322 17.55924 2.93691 -0.001888 0.001684 -0.000737 +P 2.92391 0.00587 5.8657 -1.1e-5 -0.003276 -0.005455 +P 5.84011 2.91068 0.00546 -0.002391 0.001739 -0.001822 +P 2.91068 5.84011 0.00546 0.001739 -0.002391 -0.001822 +P 0.0 0.0 8.78064 -0.0 -0.0 -0.0 +P 0.0 8.78064 0.0 -0.0 -0.0 -0.0 +P 8.78064 0.0 0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 14.62876 -0.0 -0.0 0.002139 +P 0.0 14.63811 0.0 -0.0 0.002094 -0.0 +P 14.63811 0.0 0.0 0.002094 -0.0 -0.0 +P 0.0 0.0 2.93252 -0.0 -0.0 -0.002139 +P 0.0 2.92316 0.0 -0.0 -0.002094 -0.0 +P 2.92316 0.0 0.0 -0.002094 -0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12477394 stress="-6.13636 0.0 -0.0 0.0 -6.13636 0.0 -0.0 0.0 -4.61236" pbc="T T T" +In 10.44184 10.44184 10.55264 -0.006871 -0.006871 -0.002719 +In 10.44184 7.11944 7.00863 -0.006871 0.006871 0.002719 +In 7.11944 10.44184 7.00863 0.006871 -0.006871 0.002719 +In 7.11944 7.11944 10.55264 0.006871 0.006871 -0.002719 +In 13.16533 10.21288 7.31036 0.003834 0.004715 0.001642 +In 13.16533 7.3484 10.25091 0.003834 -0.004715 -0.001642 +In 10.21288 13.16533 7.31036 0.004715 0.003834 0.001642 +In 10.2457 7.31558 13.18886 -0.000654 0.000654 0.005236 +In 7.3484 13.16533 10.25091 -0.004715 0.003834 -0.001642 +In 7.31558 10.2457 13.18886 0.000654 -0.000654 0.005236 +In 10.2457 10.2457 4.37242 -0.000654 -0.000654 -0.005236 +In 10.21288 4.39595 10.25091 0.004715 -0.003834 -0.001642 +In 4.39595 10.21288 10.25091 -0.003834 0.004715 -0.001642 +In 7.31558 7.31558 4.37242 0.000654 0.000654 -0.005236 +In 7.3484 4.39595 7.31036 -0.004715 -0.003834 0.001642 +In 4.39595 7.3484 7.31036 -0.003834 -0.004715 0.001642 +In 13.1635 13.1635 10.23431 0.00788 0.00788 0.002832 +In 13.26123 10.26537 13.26891 -0.00606 -0.005692 -0.00752 +In 10.26537 13.26123 13.26891 -0.005692 -0.00606 -0.00752 +In 13.26123 7.29591 4.29237 -0.00606 0.005692 0.00752 +In 13.1635 4.39778 7.32697 0.00788 -0.00788 -0.002832 +In 7.29591 13.26123 4.29237 0.005692 -0.00606 0.00752 +In 4.39778 13.1635 7.32697 -0.00788 0.00788 -0.002832 +In 7.29591 4.30005 13.26891 0.005692 0.00606 -0.00752 +In 4.30005 7.29591 13.26891 0.00606 0.005692 -0.00752 +In 10.26537 4.30005 4.29237 -0.005692 0.00606 0.00752 +In 4.30005 10.26537 4.29237 0.00606 -0.005692 0.00752 +In 4.39778 4.39778 10.23431 -0.00788 -0.00788 0.002832 +In 16.09925 10.24861 10.24926 0.001049 -0.000986 -0.000229 +In 10.24861 16.09925 10.24926 -0.000986 0.001049 -0.000229 +In 10.25036 10.25036 16.09882 0.000706 0.000706 0.004124 +In 16.09925 7.31266 7.31202 0.001049 0.000986 0.000229 +In 13.16821 13.16821 4.39067 0.002364 0.002364 -0.002293 +In 13.16821 4.39306 13.1706 0.002364 -0.002364 0.002293 +In 7.31266 16.09925 7.31202 0.000986 0.001049 0.000229 +In 7.31092 7.31092 16.09882 -0.000706 -0.000706 0.004124 +In 4.39306 13.16821 13.1706 -0.002364 0.002364 0.002293 +In 10.25036 7.31092 1.46246 0.000706 -0.000706 -0.004124 +In 7.31092 10.25036 1.46246 -0.000706 0.000706 -0.004124 +In 10.24861 1.46203 7.31202 -0.000986 -0.001049 0.000229 +In 7.31266 1.46203 10.24926 0.000986 -0.001049 -0.000229 +In 1.46203 10.24861 7.31202 -0.001049 -0.000986 0.000229 +In 1.46203 7.31266 10.24926 -0.001049 0.000986 -0.000229 +In 4.39306 4.39306 4.39067 -0.002364 -0.002364 -0.002293 +In 16.0911 13.1653 7.31847 0.001993 0.003233 -0.001021 +In 13.1653 16.0911 7.31847 0.003233 0.001993 -0.001021 +In 16.09979 7.31268 13.16925 0.00018 0.000819 0.002393 +In 13.17747 7.30906 16.11237 0.003386 -0.00038 -0.001449 +In 7.31268 16.09979 13.16925 0.000819 0.00018 0.002393 +In 7.30906 13.17747 16.11237 -0.00038 0.003386 -0.001449 +In 16.09979 10.24859 4.39203 0.00018 -0.000819 -0.002393 +In 16.0911 4.39598 10.24281 0.001993 -0.003233 0.001021 +In 10.24859 16.09979 4.39203 -0.000819 0.00018 -0.002393 +In 10.25221 4.3838 16.11237 0.00038 -0.003386 -0.001449 +In 4.39598 16.0911 10.24281 -0.003233 0.001993 0.001021 +In 4.3838 10.25221 16.11237 -0.003386 0.00038 -0.001449 +In 13.17747 10.25221 1.44891 0.003386 0.00038 0.001449 +In 10.25221 13.17747 1.44891 0.00038 0.003386 0.001449 +In 13.1653 1.47018 10.24281 0.003233 -0.001993 0.001021 +In 10.24859 1.46149 13.16925 -0.000819 -0.00018 0.002393 +In 1.47018 13.1653 10.24281 -0.001993 0.003233 0.001021 +In 1.46149 10.24859 13.16925 -0.00018 -0.000819 0.002393 +In 7.30906 4.3838 1.44891 -0.00038 -0.003386 0.001449 +In 7.31268 1.46149 4.39203 0.000819 -0.00018 -0.002393 +In 4.3838 7.30906 1.44891 -0.003386 -0.00038 0.001449 +In 4.39598 1.47018 7.31847 -0.003233 -0.001993 -0.001021 +In 1.46149 7.31268 4.39203 -0.00018 0.000819 -0.002393 +In 1.47018 4.39598 7.31847 -0.001993 -0.003233 -0.001021 +In 16.10243 13.18487 13.16105 1.0e-6 -0.000932 0.00287 +In 13.18487 16.10243 13.16105 -0.000932 1.0e-6 0.00287 +In 13.19151 13.19151 16.11463 -0.000582 -0.000582 -0.001544 +In 16.10243 4.37641 4.40022 1.0e-6 0.000932 -0.00287 +In 4.37641 16.10243 4.40022 0.000932 1.0e-6 -0.00287 +In 4.36976 4.36976 16.11463 0.000582 0.000582 -0.001544 +In 13.19151 4.36976 1.44664 -0.000582 0.000582 0.001544 +In 13.18487 1.45884 4.40022 -0.000932 -1.0e-6 -0.00287 +In 4.36976 13.19151 1.44664 0.000582 -0.000582 0.001544 +In 1.45884 13.18487 4.40022 -1.0e-6 -0.000932 -0.00287 +In 4.37641 1.45884 13.16105 0.000932 -1.0e-6 0.00287 +In 1.45884 4.37641 13.16105 -1.0e-6 0.000932 0.00287 +In 16.09723 16.09723 10.23825 -0.000153 -0.000153 0.000562 +In 16.12418 10.26016 16.11696 -0.002101 -0.004375 -0.00161 +In 10.26016 16.12418 16.11696 -0.004375 -0.002101 -0.00161 +In 16.12418 7.30111 1.44432 -0.002101 0.004375 0.00161 +In 16.09723 1.46404 7.32303 -0.000153 0.000153 -0.000562 +In 7.30111 16.12418 1.44432 0.004375 -0.002101 0.00161 +In 1.46404 16.09723 7.32303 0.000153 -0.000153 -0.000562 +In 7.30111 1.43709 16.11696 0.004375 0.002101 -0.00161 +In 1.43709 7.30111 16.11696 0.002101 0.004375 -0.00161 +In 10.26016 1.43709 1.44432 -0.004375 0.002101 0.00161 +In 1.43709 10.26016 1.44432 0.002101 -0.004375 0.00161 +In 1.46404 1.46404 10.23825 0.000153 0.000153 0.000562 +In 16.10029 16.10029 4.39897 -0.000312 -0.000312 -0.001448 +In 16.10361 4.37956 16.0859 -0.000474 -0.000816 0.002498 +In 16.10361 13.18171 1.47537 -0.000474 0.000816 -0.002498 +In 4.37956 16.10361 16.0859 -0.000816 -0.000474 0.002498 +In 13.18171 16.10361 1.47537 0.000816 -0.000474 -0.002498 +In 16.10029 1.46098 13.1623 -0.000312 0.000312 0.001448 +In 13.18171 1.45767 16.0859 0.000816 0.000474 0.002498 +In 1.46098 16.10029 13.1623 0.000312 -0.000312 0.001448 +In 1.45767 13.18171 16.0859 0.000474 0.000816 0.002498 +In 4.37956 1.45767 1.47537 -0.000816 0.000474 -0.002498 +In 1.45767 4.37956 1.47537 0.000474 -0.000816 -0.002498 +In 1.46098 1.46098 4.39897 0.000312 0.000312 -0.001448 +In 16.10153 16.10153 16.097 0.000254 0.000254 -0.000367 +In 16.10153 1.45975 1.46427 0.000254 -0.000254 0.000367 +In 1.45975 16.10153 1.46427 -0.000254 0.000254 0.000367 +In 1.45975 1.45975 16.097 -0.000254 -0.000254 -0.000367 +P 8.78064 8.78064 9.80809 -0.0 -0.0 -0.017694 +P 8.78064 8.78064 7.75318 -0.0 -0.0 0.017694 +P 11.69309 11.69309 8.76641 0.008344 0.008344 0.002904 +P 11.81951 8.78512 11.84304 0.006008 -0.005203 -0.001126 +P 8.78512 11.81951 11.84304 -0.005203 0.006008 -0.001126 +P 11.81951 8.77615 5.71824 0.006008 0.005203 0.001126 +P 11.69309 5.86818 8.79487 0.008344 -0.008344 -0.002904 +P 8.77615 11.81951 5.71824 0.005203 0.006008 0.001126 +P 8.77615 5.74176 11.84304 0.005203 -0.006008 -0.001126 +P 5.86818 11.69309 8.79487 -0.008344 0.008344 -0.002904 +P 5.74176 8.77615 11.84304 -0.006008 0.005203 -0.001126 +P 8.78512 5.74176 5.71824 -0.005203 -0.006008 0.001126 +P 5.74176 8.78512 5.71824 -0.006008 -0.005203 0.001126 +P 5.86818 5.86818 8.76641 -0.008344 -0.008344 0.002904 +P 14.64153 8.78064 8.78064 -0.001262 -0.0 0.0 +P 8.78064 14.64153 8.78064 -0.0 -0.001262 0.0 +P 8.78064 8.78064 14.64322 -0.0 -0.0 0.003439 +P 8.78064 8.78064 2.91806 -0.0 -0.0 -0.003439 +P 8.78064 2.91975 8.78064 -0.0 0.001262 0.0 +P 2.91975 8.78064 8.78064 0.001262 -0.0 0.0 +P 14.63733 11.71465 11.71097 0.001593 -0.000106 0.0005 +P 11.71465 14.63733 11.71097 -0.000106 0.001593 0.0005 +P 11.72838 11.72838 14.66394 -0.001567 -0.001567 -0.000698 +P 14.62446 11.70115 5.85888 0.002802 0.003081 -0.001138 +P 11.70115 14.62446 5.85888 0.003081 0.002802 -0.001138 +P 14.62446 5.86012 11.70239 0.002802 -0.003081 0.001138 +P 11.7132 5.84807 14.64903 0.000477 -0.000477 -0.00048 +P 5.86012 14.62446 11.70239 -0.003081 0.002802 0.001138 +P 5.84807 11.7132 14.64903 -0.000477 0.000477 -0.00048 +P 14.63733 5.84662 5.85031 0.001593 0.000106 -0.0005 +P 11.7132 11.7132 2.91225 0.000477 0.000477 0.00048 +P 11.70115 2.93682 11.70239 0.003081 -0.002802 0.001138 +P 5.84662 14.63733 5.85031 0.000106 0.001593 -0.0005 +P 5.8329 5.8329 14.66394 0.001567 0.001567 -0.000698 +P 2.93682 11.70115 11.70239 -0.002802 0.003081 0.001138 +P 11.72838 5.8329 2.89733 -0.001567 0.001567 0.000698 +P 11.71465 2.92394 5.85031 -0.000106 -0.001593 -0.0005 +P 5.8329 11.72838 2.89733 0.001567 -0.001567 0.000698 +P 2.92394 11.71465 5.85031 -0.001593 -0.000106 -0.0005 +P 5.84662 2.92394 11.71097 0.000106 -0.001593 0.0005 +P 2.92394 5.84662 11.71097 -0.001593 0.000106 0.0005 +P 5.84807 5.84807 2.91225 -0.000477 -0.000477 0.00048 +P 5.86012 2.93682 5.85888 -0.003081 -0.002802 -0.001138 +P 2.93682 5.86012 5.85888 -0.002802 -0.003081 -0.001138 +P 14.63071 14.63071 8.78225 0.001892 0.001892 0.000108 +P 14.68658 8.76437 14.69033 -0.00223 0.003768 -0.003296 +P 8.76437 14.68658 14.69033 0.003768 -0.00223 -0.003296 +P 14.68658 8.79691 2.87094 -0.00223 -0.003768 0.003296 +P 14.63071 2.93056 8.77903 0.001892 -0.001892 -0.000108 +P 8.79691 14.68658 2.87094 -0.003768 -0.00223 0.003296 +P 8.79691 2.8747 14.69033 -0.003768 0.00223 -0.003296 +P 2.93056 14.63071 8.77903 -0.001892 0.001892 -0.000108 +P 2.8747 8.79691 14.69033 0.00223 -0.003768 -0.003296 +P 8.76437 2.8747 2.87094 0.003768 0.00223 0.003296 +P 2.8747 8.76437 2.87094 0.00223 0.003768 0.003296 +P 2.93056 2.93056 8.78225 -0.001892 -0.001892 0.000108 +P 0.0 11.70723 8.78064 -0.0 -0.000114 0.0 +P 0.0 8.78064 11.7083 -0.0 -0.0 0.000872 +P 11.70723 0.0 8.78064 -0.000114 -0.0 0.0 +P 8.78064 0.0 11.7083 -0.0 -0.0 0.000872 +P 11.70967 8.78064 0.0 0.001924 -0.0 0.0 +P 8.78064 11.70967 0.0 -0.0 0.001924 0.0 +P 0.0 8.78064 5.85298 -0.0 -0.0 -0.000872 +P 0.0 5.85405 8.78064 -0.0 0.000114 0.0 +P 8.78064 0.0 5.85298 -0.0 -0.0 -0.000872 +P 5.85405 0.0 8.78064 0.000114 -0.0 0.0 +P 8.78064 5.8516 0.0 -0.0 -0.001924 0.0 +P 5.8516 8.78064 0.0 -0.001924 -0.0 0.0 +P 14.64233 14.64233 14.62952 -5.8e-5 -5.8e-5 0.00073 +P 14.63738 14.63738 2.939 0.001035 0.001035 -0.003387 +P 14.63738 2.9239 14.62227 0.001035 -0.001035 0.003387 +P 2.9239 14.63738 14.62227 -0.001035 0.001035 0.003387 +P 14.64233 2.91894 2.93175 -5.8e-5 5.8e-5 -0.00073 +P 2.91894 14.64233 2.93175 5.8e-5 -5.8e-5 -0.00073 +P 2.91894 2.91894 14.62952 5.8e-5 5.8e-5 0.00073 +P 2.9239 2.9239 2.939 -0.001035 -0.001035 -0.003387 +P 0.00564 14.63735 11.69593 -0.002309 0.00067 0.0039 +P 17.55932 11.71816 14.62447 0.001097 0.000489 0.001922 +P 14.63735 0.00564 11.69593 0.00067 -0.002309 0.0039 +P 14.65051 11.7213 0.0053 -0.000669 0.000731 -0.001692 +P 11.71816 17.55932 14.62447 0.000489 0.001097 0.001922 +P 11.7213 14.65051 0.0053 0.000731 -0.000669 -0.001692 +P 17.55563 14.63735 5.86534 0.002309 0.00067 -0.0039 +P 14.63735 17.55563 5.86534 0.00067 0.002309 -0.0039 +P 0.00195 5.84311 14.62447 -0.001097 -0.000489 0.001922 +P 14.65051 5.83997 17.55597 -0.000669 -0.000731 0.001692 +P 0.00195 11.71816 2.93681 -0.001097 0.000489 -0.001922 +P 5.84311 0.00195 14.62447 -0.000489 -0.001097 0.001922 +P 5.83997 14.65051 17.55597 -0.000731 -0.000669 0.001692 +P 11.71816 0.00195 2.93681 0.000489 -0.001097 -0.001922 +P 17.55563 2.92392 11.69593 0.002309 -0.00067 0.0039 +P 11.7213 2.91076 17.55597 0.000731 0.000669 0.001692 +P 17.55932 5.84311 2.93681 0.001097 -0.000489 -0.001922 +P 2.92392 17.55563 11.69593 -0.00067 0.002309 0.0039 +P 0.00564 2.92392 5.86534 -0.002309 -0.00067 -0.0039 +P 2.91076 11.7213 17.55597 0.000669 0.000731 0.001692 +P 5.84311 17.55932 2.93681 -0.000489 0.001097 -0.001922 +P 2.92392 0.00564 5.86534 -0.00067 -0.002309 -0.0039 +P 5.83997 2.91076 0.0053 -0.000731 0.000669 -0.001692 +P 2.91076 5.83997 0.0053 0.000669 -0.000731 -0.001692 +P 0.0 0.0 8.78064 -0.0 -0.0 0.0 +P 0.0 8.78064 0.0 -0.0 -0.0 0.0 +P 8.78064 0.0 0.0 -0.0 -0.0 0.0 +P 0.0 0.0 14.62888 -0.0 -0.0 0.001407 +P 0.0 14.63827 0.0 -0.0 0.001441 0.0 +P 14.63827 0.0 0.0 0.001441 -0.0 0.0 +P 0.0 0.0 2.9324 -0.0 -0.0 -0.001407 +P 0.0 2.92301 0.0 -0.0 -0.001441 0.0 +P 2.92301 0.0 0.0 -0.001441 -0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.1251158 stress="-6.13526 0.0 0.0 0.0 -6.13526 0.0 0.0 0.0 -4.60084" pbc="T T T" +In 10.44258 10.44258 10.55373 -0.011848 -0.011848 -0.013416 +In 10.44258 7.1187 7.00755 -0.011848 0.011848 0.013416 +In 7.1187 10.44258 7.00755 0.011848 -0.011848 0.013416 +In 7.1187 7.1187 10.55373 0.011848 0.011848 -0.013416 +In 13.16565 10.21374 7.31064 0.005244 0.003552 0.000449 +In 13.16565 7.34753 10.25063 0.005244 -0.003552 -0.000449 +In 10.21374 13.16565 7.31064 0.003552 0.005244 0.000449 +In 10.24558 7.31569 13.18941 0.000777 -0.000777 0.002881 +In 7.34753 13.16565 10.25063 -0.003552 0.005244 -0.000449 +In 7.31569 10.24558 13.18941 -0.000777 0.000777 0.002881 +In 10.24558 10.24558 4.37186 0.000777 0.000777 -0.002881 +In 10.21374 4.39562 10.25063 0.003552 -0.005244 -0.000449 +In 4.39562 10.21374 10.25063 -0.005244 0.003552 -0.000449 +In 7.31569 7.31569 4.37186 -0.000777 -0.000777 -0.002881 +In 7.34753 4.39562 7.31064 -0.003552 -0.005244 0.000449 +In 4.39562 7.34753 7.31064 -0.005244 -0.003552 0.000449 +In 13.16406 13.16406 10.23473 0.009236 0.009236 0.004076 +In 13.26034 10.26497 13.26794 -0.001211 -0.000348 -0.002942 +In 10.26497 13.26034 13.26794 -0.000348 -0.001211 -0.002942 +In 13.26034 7.29631 4.29333 -0.001211 0.000348 0.002942 +In 13.16406 4.39721 7.32654 0.009236 -0.009236 -0.004076 +In 7.29631 13.26034 4.29333 0.000348 -0.001211 0.002942 +In 4.39721 13.16406 7.32654 -0.009236 0.009236 -0.004076 +In 7.29631 4.30094 13.26794 0.000348 0.001211 -0.002942 +In 4.30094 7.29631 13.26794 0.001211 0.000348 -0.002942 +In 10.26497 4.30094 4.29333 -0.000348 0.001211 0.002942 +In 4.30094 10.26497 4.29333 0.001211 -0.000348 0.002942 +In 4.39721 4.39721 10.23473 -0.009236 -0.009236 0.004076 +In 16.09934 10.24854 10.2493 0.000667 -0.000798 -0.000722 +In 10.24854 16.09934 10.2493 -0.000798 0.000667 -0.000722 +In 10.25042 10.25042 16.09918 0.001278 0.001278 0.004295 +In 16.09934 7.31273 7.31197 0.000667 0.000798 0.000722 +In 13.16845 13.16845 4.39048 0.002551 0.002551 -0.002232 +In 13.16845 4.39282 13.17079 0.002551 -0.002551 0.002232 +In 7.31273 16.09934 7.31197 0.000798 0.000667 0.000722 +In 7.31085 7.31085 16.09918 -0.001278 -0.001278 0.004295 +In 4.39282 13.16845 13.17079 -0.002551 0.002551 0.002232 +In 10.25042 7.31085 1.4621 0.001278 -0.001278 -0.004295 +In 7.31085 10.25042 1.4621 -0.001278 0.001278 -0.004295 +In 10.24854 1.46193 7.31197 -0.000798 -0.000667 0.000722 +In 7.31273 1.46193 10.2493 0.000798 -0.000667 -0.000722 +In 1.46193 10.24854 7.31197 -0.000667 -0.000798 0.000722 +In 1.46193 7.31273 10.2493 -0.000667 0.000798 -0.000722 +In 4.39282 4.39282 4.39048 -0.002551 -0.002551 -0.002232 +In 16.09137 13.16562 7.31827 0.002426 0.003632 -0.000211 +In 13.16562 16.09137 7.31827 0.003632 0.002426 -0.000211 +In 16.09987 7.31272 13.16952 -0.000686 0.000429 0.00171 +In 13.17783 7.309 16.11225 0.003233 -0.000288 -0.001719 +In 7.31272 16.09987 13.16952 0.000429 -0.000686 0.00171 +In 7.309 13.17783 16.11225 -0.000288 0.003233 -0.001719 +In 16.09987 10.24856 4.39175 -0.000686 -0.000429 -0.00171 +In 16.09137 4.39566 10.243 0.002426 -0.003632 0.000211 +In 10.24856 16.09987 4.39175 -0.000429 -0.000686 -0.00171 +In 10.25228 4.38345 16.11225 0.000288 -0.003233 -0.001719 +In 4.39566 16.09137 10.243 -0.003632 0.002426 0.000211 +In 4.38345 10.25228 16.11225 -0.003233 0.000288 -0.001719 +In 13.17783 10.25228 1.44903 0.003233 0.000288 0.001719 +In 10.25228 13.17783 1.44903 0.000288 0.003233 0.001719 +In 13.16562 1.4699 10.243 0.003632 -0.002426 0.000211 +In 10.24856 1.46141 13.16952 -0.000429 0.000686 0.00171 +In 1.4699 13.16562 10.243 -0.002426 0.003632 0.000211 +In 1.46141 10.24856 13.16952 0.000686 -0.000429 0.00171 +In 7.309 4.38345 1.44903 -0.000288 -0.003233 0.001719 +In 7.31272 1.46141 4.39175 0.000429 0.000686 -0.00171 +In 4.38345 7.309 1.44903 -0.003233 -0.000288 0.001719 +In 4.39566 1.4699 7.31827 -0.003632 -0.002426 -0.000211 +In 1.46141 7.31272 4.39175 0.000686 0.000429 -0.00171 +In 1.4699 4.39566 7.31827 -0.002426 -0.003632 -0.000211 +In 16.10237 13.18468 13.16141 -0.000194 -0.000757 0.00277 +In 13.18468 16.10237 13.16141 -0.000757 -0.000194 0.00277 +In 13.19144 13.19144 16.11436 -0.00038 -0.00038 -0.001621 +In 16.10237 4.3766 4.39986 -0.000194 0.000757 -0.00277 +In 4.3766 16.10237 4.39986 0.000757 -0.000194 -0.00277 +In 4.36984 4.36984 16.11436 0.00038 0.00038 -0.001621 +In 13.19144 4.36984 1.44691 -0.00038 0.00038 0.001621 +In 13.18468 1.4589 4.39986 -0.000757 0.000194 -0.00277 +In 4.36984 13.19144 1.44691 0.00038 -0.00038 0.001621 +In 1.4589 13.18468 4.39986 0.000194 -0.000757 -0.00277 +In 4.3766 1.4589 13.16141 0.000757 0.000194 0.00277 +In 1.4589 4.3766 13.16141 0.000194 0.000757 0.00277 +In 16.0973 16.0973 10.23833 -0.000487 -0.000487 0.001137 +In 16.12389 10.25986 16.11667 -0.000615 -0.001793 -0.000215 +In 10.25986 16.12389 16.11667 -0.001793 -0.000615 -0.000215 +In 16.12389 7.30142 1.4446 -0.000615 0.001793 0.000215 +In 16.0973 1.46398 7.32294 -0.000487 0.000487 -0.001137 +In 7.30142 16.12389 1.4446 0.001793 -0.000615 0.000215 +In 1.46398 16.0973 7.32294 0.000487 -0.000487 -0.001137 +In 7.30142 1.43738 16.11667 0.001793 0.000615 -0.000215 +In 1.43738 7.30142 16.11667 0.000615 0.001793 -0.000215 +In 10.25986 1.43738 1.4446 -0.001793 0.000615 0.000215 +In 1.43738 10.25986 1.4446 0.000615 -0.001793 0.000215 +In 1.46398 1.46398 10.23833 0.000487 0.000487 0.001137 +In 16.10028 16.10028 4.3988 -9.0e-5 -9.0e-5 -0.001762 +In 16.10363 4.3795 16.0862 -0.000643 -0.000854 0.002494 +In 16.10363 13.18177 1.47507 -0.000643 0.000854 -0.002494 +In 4.3795 16.10363 16.0862 -0.000854 -0.000643 0.002494 +In 13.18177 16.10363 1.47507 0.000854 -0.000643 -0.002494 +In 16.10028 1.46099 13.16248 -9.0e-5 9.0e-5 0.001762 +In 13.18177 1.45764 16.0862 0.000854 0.000643 0.002494 +In 1.46099 16.10028 13.16248 9.0e-5 -9.0e-5 0.001762 +In 1.45764 13.18177 16.0862 0.000643 0.000854 0.002494 +In 4.3795 1.45764 1.47507 -0.000854 0.000643 -0.002494 +In 1.45764 4.3795 1.47507 0.000643 -0.000854 -0.002494 +In 1.46099 1.46099 4.3988 9.0e-5 9.0e-5 -0.001762 +In 16.10153 16.10153 16.09696 0.000302 0.000302 -0.00033 +In 16.10153 1.45975 1.46432 0.000302 -0.000302 0.00033 +In 1.45975 16.10153 1.46432 -0.000302 0.000302 0.00033 +In 1.45975 1.45975 16.09696 -0.000302 -0.000302 -0.00033 +P 8.78064 8.78064 9.80775 0.0 -0.0 -0.002198 +P 8.78064 8.78064 7.75352 0.0 -0.0 0.002198 +P 11.69426 11.69426 8.76669 0.001667 0.001667 0.006702 +P 11.81975 8.78471 11.8427 0.001645 -0.010277 -0.002848 +P 8.78471 11.81975 11.8427 -0.010277 0.001645 -0.002848 +P 11.81975 8.77656 5.71857 0.001645 0.010277 0.002848 +P 11.69426 5.86702 8.79459 0.001667 -0.001667 -0.006702 +P 8.77656 11.81975 5.71857 0.010277 0.001645 0.002848 +P 8.77656 5.74152 11.8427 0.010277 -0.001645 -0.002848 +P 5.86702 11.69426 8.79459 -0.001667 0.001667 -0.006702 +P 5.74152 8.77656 11.8427 -0.001645 0.010277 -0.002848 +P 8.78471 5.74152 5.71857 -0.010277 -0.001645 0.002848 +P 5.74152 8.78471 5.71857 -0.001645 -0.010277 0.002848 +P 5.86702 5.86702 8.76669 -0.001667 -0.001667 0.006702 +P 14.64138 8.78064 8.78064 -2.3e-5 0.0 -0.0 +P 8.78064 14.64138 8.78064 0.0 -2.3e-5 -0.0 +P 8.78064 8.78064 14.6436 0.0 -0.0 0.004321 +P 8.78064 8.78064 2.91767 0.0 -0.0 -0.004321 +P 8.78064 2.91989 8.78064 0.0 2.3e-5 -0.0 +P 2.91989 8.78064 8.78064 2.3e-5 -0.0 -0.0 +P 14.63753 11.71476 11.71102 0.000268 -0.001917 0.001134 +P 11.71476 14.63753 11.71102 -0.001917 0.000268 0.001134 +P 11.7283 11.7283 14.66393 -0.002664 -0.002664 -0.003779 +P 14.62486 11.70162 5.85862 0.001755 0.000687 -0.000825 +P 11.70162 14.62486 5.85862 0.000687 0.001755 -0.000825 +P 14.62486 5.85966 11.70265 0.001755 -0.000687 0.000825 +P 11.71342 5.84785 14.64907 -0.000656 0.000656 -0.000392 +P 5.85966 14.62486 11.70265 -0.000687 0.001755 0.000825 +P 5.84785 11.71342 14.64907 0.000656 -0.000656 -0.000392 +P 14.63753 5.84652 5.85026 0.000268 0.001917 -0.001134 +P 11.71342 11.71342 2.91221 -0.000656 -0.000656 0.000392 +P 11.70162 2.93642 11.70265 0.000687 -0.001755 0.000825 +P 5.84652 14.63753 5.85026 0.001917 0.000268 -0.001134 +P 5.83298 5.83298 14.66393 0.002664 0.002664 -0.003779 +P 2.93642 11.70162 11.70265 -0.001755 0.000687 0.000825 +P 11.7283 5.83298 2.89734 -0.002664 0.002664 0.003779 +P 11.71476 2.92374 5.85026 -0.001917 -0.000268 -0.001134 +P 5.83298 11.7283 2.89734 0.002664 -0.002664 0.003779 +P 2.92374 11.71476 5.85026 -0.000268 -0.001917 -0.001134 +P 5.84652 2.92374 11.71102 0.001917 -0.000268 0.001134 +P 2.92374 5.84652 11.71102 -0.000268 0.001917 0.001134 +P 5.84785 5.84785 2.91221 0.000656 0.000656 0.000392 +P 5.85966 2.93642 5.85862 -0.000687 -0.001755 -0.000825 +P 2.93642 5.85966 5.85862 -0.001755 -0.000687 -0.000825 +P 14.6308 14.6308 8.78228 0.003979 0.003979 -0.001639 +P 14.6862 8.76481 14.68979 -0.002052 0.000877 -0.002466 +P 8.76481 14.6862 14.68979 0.000877 -0.002052 -0.002466 +P 14.6862 8.79647 2.87149 -0.002052 -0.000877 0.002466 +P 14.6308 2.93048 8.779 0.003979 -0.003979 0.001639 +P 8.79647 14.6862 2.87149 -0.000877 -0.002052 0.002466 +P 8.79647 2.87507 14.68979 -0.000877 0.002052 -0.002466 +P 2.93048 14.6308 8.779 -0.003979 0.003979 0.001639 +P 2.87507 8.79647 14.68979 0.002052 -0.000877 -0.002466 +P 8.76481 2.87507 2.87149 0.000877 0.002052 0.002466 +P 2.87507 8.76481 2.87149 0.002052 0.000877 0.002466 +P 2.93048 2.93048 8.78228 -0.003979 -0.003979 -0.001639 +P 0.0 11.70733 8.78064 0.0 -0.000442 -0.0 +P 0.0 8.78064 11.70852 0.0 -0.0 6.9e-5 +P 11.70733 0.0 8.78064 -0.000442 0.0 -0.0 +P 8.78064 0.0 11.70852 0.0 -0.0 6.9e-5 +P 11.71012 8.78064 -0.0 0.00046 -0.0 -0.0 +P 8.78064 11.71012 -0.0 0.0 0.00046 -0.0 +P 0.0 8.78064 5.85276 0.0 0.0 -6.9e-5 +P 0.0 5.85394 8.78064 0.0 0.000442 -0.0 +P 8.78064 0.0 5.85276 0.0 -0.0 -6.9e-5 +P 5.85394 0.0 8.78064 0.000442 0.0 -0.0 +P 8.78064 5.85116 -0.0 0.0 -0.00046 -0.0 +P 5.85116 8.78064 -0.0 -0.00046 0.0 -0.0 +P 14.64232 14.64232 14.62957 -0.00012 -0.00012 0.001269 +P 14.63748 14.63748 2.93865 0.000921 0.000921 -0.002939 +P 14.63748 2.9238 14.62262 0.000921 -0.000921 0.002939 +P 2.9238 14.63748 14.62262 -0.000921 0.000921 0.002939 +P 14.64232 2.91895 2.93171 -0.00012 0.00012 -0.001269 +P 2.91895 14.64232 2.93171 0.00012 -0.00012 -0.001269 +P 2.91895 2.91895 14.62957 0.00012 0.00012 0.001269 +P 2.9238 2.9238 2.93865 -0.000921 -0.000921 -0.002939 +P 0.00532 14.63734 11.69645 -0.000941 0.001621 0.001691 +P 17.55945 11.71831 14.62461 0.000255 -0.001515 0.003652 +P 14.63734 0.00532 11.69645 0.001621 -0.000941 0.001691 +P 14.65039 11.7215 0.00508 0.000871 -0.001649 -0.001533 +P 11.71831 17.55945 14.62461 -0.001515 0.000255 0.003652 +P 11.7215 14.65039 0.00508 -0.001649 0.000871 -0.001533 +P 17.55595 14.63734 5.86483 0.000941 0.001621 -0.001691 +P 14.63734 17.55595 5.86483 0.001621 0.000941 -0.001691 +P 0.00182 5.84297 14.62461 -0.000255 0.001515 0.003652 +P 14.65039 5.83977 17.5562 0.000871 0.001649 0.001533 +P 0.00182 11.71831 2.93666 -0.000255 -0.001515 -0.003652 +P 5.84297 0.00182 14.62461 0.001515 -0.000255 0.003652 +P 5.83977 14.65039 17.5562 0.001649 0.000871 0.001533 +P 11.71831 0.00182 2.93666 -0.001515 -0.000255 -0.003652 +P 17.55595 2.92393 11.69645 0.000941 -0.001621 0.001691 +P 11.7215 2.91088 17.5562 -0.001649 -0.000871 0.001533 +P 17.55945 5.84297 2.93666 0.000255 0.001515 -0.003652 +P 2.92393 17.55595 11.69645 -0.001621 0.000941 0.001691 +P 0.00532 2.92393 5.86483 -0.000941 -0.001621 -0.001691 +P 2.91088 11.7215 17.5562 -0.000871 -0.001649 0.001533 +P 5.84297 17.55945 2.93666 0.001515 0.000255 -0.003652 +P 2.92393 0.00532 5.86483 -0.001621 -0.000941 -0.001691 +P 5.83977 2.91088 0.00508 0.001649 -0.000871 -0.001533 +P 2.91088 5.83977 0.00508 -0.000871 0.001649 -0.001533 +P 0.0 0.0 8.78064 0.0 -0.0 -0.0 +P 0.0 8.78064 -0.0 0.0 -0.0 -0.0 +P 8.78064 0.0 -0.0 0.0 -0.0 -0.0 +P 0.0 0.0 14.62905 0.0 -0.0 0.000347 +P 0.0 14.63849 -0.0 0.0 0.000519 -0.0 +P 14.63849 0.0 -0.0 0.000519 -0.0 -0.0 +P 0.0 0.0 2.93222 0.0 0.0 -0.000347 +P 0.0 2.92278 -0.0 0.0 -0.000519 -0.0 +P 2.92278 0.0 -0.0 -0.000519 0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.1254514 stress="-6.13248 0.0 -0.0 0.0 -6.13248 0.0 -0.0 0.0 -4.59485" pbc="T T T" +In 10.44198 10.44198 10.55311 -0.007241 -0.007241 -0.008386 +In 10.44198 7.11929 7.00816 -0.007241 0.007241 0.008386 +In 7.11929 10.44198 7.00816 0.007241 -0.007241 0.008386 +In 7.11929 7.11929 10.55311 0.007241 0.007241 -0.008386 +In 13.16607 10.21418 7.31074 0.003642 0.004721 0.0018 +In 13.16607 7.34709 10.25054 0.003642 -0.004721 -0.0018 +In 10.21418 13.16607 7.31074 0.004721 0.003642 0.0018 +In 10.2456 7.31567 13.18973 0.000631 -0.000631 0.002183 +In 7.34709 13.16607 10.25054 -0.004721 0.003642 -0.0018 +In 7.31567 10.2456 13.18973 -0.000631 0.000631 0.002183 +In 10.2456 10.2456 4.37154 0.000631 0.000631 -0.002183 +In 10.21418 4.3952 10.25054 0.004721 -0.003642 -0.0018 +In 4.3952 10.21418 10.25054 -0.003642 0.004721 -0.0018 +In 7.31567 7.31567 4.37154 -0.000631 -0.000631 -0.002183 +In 7.34709 4.3952 7.31074 -0.004721 -0.003642 0.0018 +In 4.3952 7.34709 7.31074 -0.003642 -0.004721 0.0018 +In 13.1648 13.1648 10.2351 0.005805 0.005805 0.003297 +In 13.26004 10.26485 13.26752 -0.002199 -0.000356 -0.00297 +In 10.26485 13.26004 13.26752 -0.000356 -0.002199 -0.00297 +In 13.26004 7.29643 4.29376 -0.002199 0.000356 0.00297 +In 13.1648 4.39647 7.32618 0.005805 -0.005805 -0.003297 +In 7.29643 13.26004 4.29376 0.000356 -0.002199 0.00297 +In 4.39647 13.1648 7.32618 -0.005805 0.005805 -0.003297 +In 7.29643 4.30123 13.26752 0.000356 0.002199 -0.00297 +In 4.30123 7.29643 13.26752 0.002199 0.000356 -0.00297 +In 10.26485 4.30123 4.29376 -0.000356 0.002199 0.00297 +In 4.30123 10.26485 4.29376 0.002199 -0.000356 0.00297 +In 4.39647 4.39647 10.2351 -0.005805 -0.005805 0.003297 +In 16.09941 10.24847 10.24926 0.000332 -0.000669 -0.00058 +In 10.24847 16.09941 10.24926 -0.000669 0.000332 -0.00058 +In 10.25052 10.25052 16.09954 0.000879 0.000879 0.002926 +In 16.09941 7.3128 7.31201 0.000332 0.000669 0.00058 +In 13.16868 13.16868 4.39029 0.001202 0.001202 -0.001477 +In 13.16868 4.3926 13.17099 0.001202 -0.001202 0.001477 +In 7.3128 16.09941 7.31201 0.000669 0.000332 0.00058 +In 7.31075 7.31075 16.09954 -0.000879 -0.000879 0.002926 +In 4.3926 13.16868 13.17099 -0.001202 0.001202 0.001477 +In 10.25052 7.31075 1.46173 0.000879 -0.000879 -0.002926 +In 7.31075 10.25052 1.46173 -0.000879 0.000879 -0.002926 +In 10.24847 1.46187 7.31201 -0.000669 -0.000332 0.00058 +In 7.3128 1.46187 10.24926 0.000669 -0.000332 -0.00058 +In 1.46187 10.24847 7.31201 -0.000332 -0.000669 0.00058 +In 1.46187 7.3128 10.24926 -0.000332 0.000669 -0.00058 +In 4.3926 4.3926 4.39029 -0.001202 -0.001202 -0.001477 +In 16.0916 13.16593 7.31821 0.002578 0.001817 -0.000809 +In 13.16593 16.0916 7.31821 0.001817 0.002578 -0.000809 +In 16.09984 7.31275 13.1697 -0.000144 9.4e-5 0.000921 +In 13.17812 7.30896 16.11211 0.001255 -0.00028 -0.001244 +In 7.31275 16.09984 13.1697 9.4e-5 -0.000144 0.000921 +In 7.30896 13.17812 16.11211 -0.00028 0.001255 -0.001244 +In 16.09984 10.24852 4.39158 -0.000144 -9.4e-5 -0.000921 +In 16.0916 4.39535 10.24306 0.002578 -0.001817 0.000809 +In 10.24852 16.09984 4.39158 -9.4e-5 -0.000144 -0.000921 +In 10.25231 4.38315 16.11211 0.00028 -0.001255 -0.001244 +In 4.39535 16.0916 10.24306 -0.001817 0.002578 0.000809 +In 4.38315 10.25231 16.11211 -0.001255 0.00028 -0.001244 +In 13.17812 10.25231 1.44917 0.001255 0.00028 0.001244 +In 10.25231 13.17812 1.44917 0.00028 0.001255 0.001244 +In 13.16593 1.46968 10.24306 0.001817 -0.002578 0.000809 +In 10.24852 1.46143 13.1697 -9.4e-5 0.000144 0.000921 +In 1.46968 13.16593 10.24306 -0.002578 0.001817 0.000809 +In 1.46143 10.24852 13.1697 0.000144 -9.4e-5 0.000921 +In 7.30896 4.38315 1.44917 -0.00028 -0.001255 0.001244 +In 7.31275 1.46143 4.39158 9.4e-5 0.000144 -0.000921 +In 4.38315 7.30896 1.44917 -0.001255 -0.00028 0.001244 +In 4.39535 1.46968 7.31821 -0.001817 -0.002578 -0.000809 +In 1.46143 7.31275 4.39158 0.000144 9.4e-5 -0.000921 +In 1.46968 4.39535 7.31821 -0.002578 -0.001817 -0.000809 +In 16.10234 13.18458 13.16168 0.000285 -0.001473 0.002223 +In 13.18458 16.10234 13.16168 -0.001473 0.000285 0.002223 +In 13.19139 13.19139 16.11419 -0.00162 -0.00162 -0.001604 +In 16.10234 4.37669 4.3996 0.000285 0.001473 -0.002223 +In 4.37669 16.10234 4.3996 0.001473 0.000285 -0.002223 +In 4.36988 4.36988 16.11419 0.00162 0.00162 -0.001604 +In 13.19139 4.36988 1.44709 -0.00162 0.00162 0.001604 +In 13.18458 1.45893 4.3996 -0.001473 -0.000285 -0.002223 +In 4.36988 13.19139 1.44709 0.00162 -0.00162 0.001604 +In 1.45893 13.18458 4.3996 -0.000285 -0.001473 -0.002223 +In 4.37669 1.45893 13.16168 0.001473 -0.000285 0.002223 +In 1.45893 4.37669 13.16168 -0.000285 0.001473 0.002223 +In 16.09728 16.09728 10.23843 0.000754 0.000754 0.00136 +In 16.12378 10.25967 16.11659 -0.000255 -0.001533 3.0e-6 +In 10.25967 16.12378 16.11659 -0.001533 -0.000255 3.0e-6 +In 16.12378 7.30161 1.44468 -0.000255 0.001533 -3.0e-6 +In 16.09728 1.464 7.32285 0.000754 -0.000754 -0.00136 +In 7.30161 16.12378 1.44468 0.001533 -0.000255 -3.0e-6 +In 1.464 16.09728 7.32285 -0.000754 0.000754 -0.00136 +In 7.30161 1.43749 16.11659 0.001533 0.000255 3.0e-6 +In 1.43749 7.30161 16.11659 0.000255 0.001533 3.0e-6 +In 10.25967 1.43749 1.44468 -0.001533 0.000255 -3.0e-6 +In 1.43749 10.25967 1.44468 0.000255 -0.001533 -3.0e-6 +In 1.464 1.464 10.23843 -0.000754 -0.000754 0.00136 +In 16.10028 16.10028 4.39864 0.000137 0.000137 -0.001685 +In 16.1036 4.37944 16.08644 -0.000312 0.000126 0.002369 +In 16.1036 13.18184 1.47484 -0.000312 -0.000126 -0.002369 +In 4.37944 16.1036 16.08644 0.000126 -0.000312 0.002369 +In 13.18184 16.1036 1.47484 -0.000126 -0.000312 -0.002369 +In 16.10028 1.461 13.16264 0.000137 -0.000137 0.001685 +In 13.18184 1.45768 16.08644 -0.000126 0.000312 0.002369 +In 1.461 16.10028 13.16264 -0.000137 0.000137 0.001685 +In 1.45768 13.18184 16.08644 0.000312 -0.000126 0.002369 +In 4.37944 1.45768 1.47484 0.000126 0.000312 -0.002369 +In 1.45768 4.37944 1.47484 0.000312 0.000126 -0.002369 +In 1.461 1.461 4.39864 -0.000137 -0.000137 -0.001685 +In 16.10154 16.10154 16.09693 0.000334 0.000334 -6.9e-5 +In 16.10154 1.45973 1.46435 0.000334 -0.000334 6.9e-5 +In 1.45973 16.10154 1.46435 -0.000334 0.000334 6.9e-5 +In 1.45973 1.45973 16.09693 -0.000334 -0.000334 -6.9e-5 +P 8.78064 8.78064 9.80753 -0.0 -0.0 0.002975 +P 8.78064 8.78064 7.75375 -0.0 -0.0 -0.002975 +P 11.69465 11.69465 8.76719 0.001972 0.001972 0.00592 +P 11.81992 8.78394 11.84244 -0.001442 -0.005242 -0.003685 +P 8.78394 11.81992 11.84244 -0.005242 -0.001442 -0.003685 +P 11.81992 8.77733 5.71884 -0.001442 0.005242 0.003685 +P 11.69465 5.86663 8.79409 0.001972 -0.001972 -0.00592 +P 8.77733 11.81992 5.71884 0.005242 -0.001442 0.003685 +P 8.77733 5.74136 11.84244 0.005242 0.001442 -0.003685 +P 5.86663 11.69465 8.79409 -0.001972 0.001972 -0.00592 +P 5.74136 8.77733 11.84244 0.001442 0.005242 -0.003685 +P 8.78394 5.74136 5.71884 -0.005242 0.001442 0.003685 +P 5.74136 8.78394 5.71884 0.001442 -0.005242 0.003685 +P 5.86663 5.86663 8.76719 -0.001972 -0.001972 0.00592 +P 14.64135 8.78064 8.78064 0.001224 -0.0 -0.0 +P 8.78064 14.64135 8.78064 -0.0 0.001224 -0.0 +P 8.78064 8.78064 14.64398 -0.0 -0.0 0.003581 +P 8.78064 8.78064 2.9173 -0.0 -0.0 -0.003581 +P 8.78064 2.91993 8.78064 -0.0 -0.001224 -0.0 +P 2.91993 8.78064 8.78064 -0.001224 -0.0 -0.0 +P 14.6376 11.71466 11.71111 0.001388 -0.000908 0.000957 +P 11.71466 14.6376 11.71111 -0.000908 0.001388 0.000957 +P 11.7281 11.7281 14.66368 -0.001772 -0.001772 -0.003032 +P 14.62507 11.70177 5.85851 0.002527 0.002182 -0.0008 +P 11.70177 14.62507 5.85851 0.002182 0.002527 -0.0008 +P 14.62507 5.8595 11.70277 0.002527 -0.002182 0.0008 +P 11.71343 5.84784 14.64905 0.000819 -0.000819 0.00099 +P 5.8595 14.62507 11.70277 -0.002182 0.002527 0.0008 +P 5.84784 11.71343 14.64905 -0.000819 0.000819 0.00099 +P 14.6376 5.84662 5.85017 0.001388 0.000908 -0.000957 +P 11.71343 11.71343 2.91222 0.000819 0.000819 -0.00099 +P 11.70177 2.9362 11.70277 0.002182 -0.002527 0.0008 +P 5.84662 14.6376 5.85017 0.000908 0.001388 -0.000957 +P 5.83317 5.83317 14.66368 0.001772 0.001772 -0.003032 +P 2.9362 11.70177 11.70277 -0.002527 0.002182 0.0008 +P 11.7281 5.83317 2.89759 -0.001772 0.001772 0.003032 +P 11.71466 2.92367 5.85017 -0.000908 -0.001388 -0.000957 +P 5.83317 11.7281 2.89759 0.001772 -0.001772 0.003032 +P 2.92367 11.71466 5.85017 -0.001388 -0.000908 -0.000957 +P 5.84662 2.92367 11.71111 0.000908 -0.001388 0.000957 +P 2.92367 5.84662 11.71111 -0.001388 0.000908 0.000957 +P 5.84784 5.84784 2.91222 -0.000819 -0.000819 -0.00099 +P 5.8595 2.9362 5.85851 -0.002182 -0.002527 -0.0008 +P 2.9362 5.8595 5.85851 -0.002527 -0.002182 -0.0008 +P 14.63108 14.63108 8.78218 0.003858 0.003858 -0.002119 +P 14.68598 8.76497 14.6895 -0.001076 0.00059 -0.001694 +P 8.76497 14.68598 14.6895 0.00059 -0.001076 -0.001694 +P 14.68598 8.7963 2.87178 -0.001076 -0.00059 0.001694 +P 14.63108 2.93019 8.7791 0.003858 -0.003858 0.002119 +P 8.7963 14.68598 2.87178 -0.00059 -0.001076 0.001694 +P 8.7963 2.8753 14.6895 -0.00059 0.001076 -0.001694 +P 2.93019 14.63108 8.7791 -0.003858 0.003858 0.002119 +P 2.8753 8.7963 14.6895 0.001076 -0.00059 -0.001694 +P 8.76497 2.8753 2.87178 0.00059 0.001076 0.001694 +P 2.8753 8.76497 2.87178 0.001076 0.00059 0.001694 +P 2.93019 2.93019 8.78218 -0.003858 -0.003858 -0.002119 +P 0.0 11.70733 8.78064 -0.0 0.000729 -0.0 +P 0.0 8.78064 11.70858 -0.0 -0.0 0.0006 +P 11.70733 0.0 8.78064 0.000729 -0.0 -0.0 +P 8.78064 0.0 11.70858 -0.0 -0.0 0.0006 +P 11.71025 8.78064 -0.0 0.002498 -0.0 -0.0 +P 8.78064 11.71025 -0.0 -0.0 0.002498 -0.0 +P 0.0 8.78064 5.8527 -0.0 -0.0 -0.0006 +P 0.0 5.85394 8.78064 -0.0 -0.000729 -0.0 +P 8.78064 0.0 5.8527 -0.0 -0.0 -0.0006 +P 5.85394 0.0 8.78064 -0.000729 -0.0 -0.0 +P 8.78064 5.85102 -0.0 -0.0 -0.002498 -0.0 +P 5.85102 8.78064 -0.0 -0.002498 -0.0 -0.0 +P 14.64231 14.64231 14.62966 7.0e-5 7.0e-5 0.001185 +P 14.63756 14.63756 2.93838 0.000952 0.000952 -0.002507 +P 14.63756 2.92371 14.6229 0.000952 -0.000952 0.002507 +P 2.92371 14.63756 14.6229 -0.000952 0.000952 0.002507 +P 14.64231 2.91896 2.93161 7.0e-5 -7.0e-5 -0.001185 +P 2.91896 14.64231 2.93161 -7.0e-5 7.0e-5 -0.001185 +P 2.91896 2.91896 14.62966 -7.0e-5 -7.0e-5 0.001185 +P 2.92371 2.92371 2.93838 -0.000952 -0.000952 -0.002507 +P 0.00518 14.63744 11.69668 -0.000965 0.001126 0.001779 +P 17.5595 11.71825 14.62489 0.000604 -0.001031 0.003098 +P 14.63744 0.00518 11.69668 0.001126 -0.000965 0.001779 +P 14.65042 11.72144 0.00493 0.000424 -0.001191 -0.001447 +P 11.71825 17.5595 14.62489 -0.001031 0.000604 0.003098 +P 11.72144 14.65042 0.00493 -0.001191 0.000424 -0.001447 +P 17.55609 14.63744 5.86459 0.000965 0.001126 -0.001779 +P 14.63744 17.55609 5.86459 0.001126 0.000965 -0.001779 +P 0.00178 5.84303 14.62489 -0.000604 0.001031 0.003098 +P 14.65042 5.83983 17.55635 0.000424 0.001191 0.001447 +P 0.00178 11.71825 2.93639 -0.000604 -0.001031 -0.003098 +P 5.84303 0.00178 14.62489 0.001031 -0.000604 0.003098 +P 5.83983 14.65042 17.55635 0.001191 0.000424 0.001447 +P 11.71825 0.00178 2.93639 -0.001031 -0.000604 -0.003098 +P 17.55609 2.92383 11.69668 0.000965 -0.001126 0.001779 +P 11.72144 2.91086 17.55635 -0.001191 -0.000424 0.001447 +P 17.5595 5.84303 2.93639 0.000604 0.001031 -0.003098 +P 2.92383 17.55609 11.69668 -0.001126 0.000965 0.001779 +P 0.00518 2.92383 5.86459 -0.000965 -0.001126 -0.001779 +P 2.91086 11.72144 17.55635 -0.000424 -0.001191 0.001447 +P 5.84303 17.5595 2.93639 0.001031 0.000604 -0.003098 +P 2.92383 0.00518 5.86459 -0.001126 -0.000965 -0.001779 +P 5.83983 2.91086 0.00493 0.001191 -0.000424 -0.001447 +P 2.91086 5.83983 0.00493 -0.000424 0.001191 -0.001447 +P 0.0 0.0 8.78064 -0.0 -0.0 -0.0 +P 0.0 8.78064 -0.0 -0.0 -0.0 -0.0 +P 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 14.62912 -0.0 -0.0 0.000188 +P 0.0 14.63858 -0.0 -0.0 0.00087 -0.0 +P 14.63858 0.0 -0.0 0.00087 -0.0 -0.0 +P 0.0 0.0 2.93216 -0.0 -0.0 -0.000188 +P 0.0 2.92269 -0.0 -0.0 -0.00087 -0.0 +P 2.92269 0.0 -0.0 -0.00087 -0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12574869 stress="-6.12603 0.0 0.0 0.0 -6.12603 0.0 0.0 0.0 -4.58089" pbc="T T T" +In 10.44045 10.44045 10.55153 0.008295 0.008295 0.008562 +In 10.44045 7.12082 7.00974 0.008295 -0.008295 -0.008562 +In 7.12082 10.44045 7.00974 -0.008295 0.008295 -0.008562 +In 7.12082 7.12082 10.55153 -0.008295 -0.008295 0.008562 +In 13.16716 10.21531 7.31099 -0.001485 0.007329 0.005313 +In 13.16716 7.34597 10.25029 -0.001485 -0.007329 -0.005313 +In 10.21531 13.16716 7.31099 0.007329 -0.001485 0.005313 +In 10.24566 7.31561 13.19056 -0.000107 0.000107 -0.000729 +In 7.34597 13.16716 10.25029 -0.007329 -0.001485 -0.005313 +In 7.31561 10.24566 13.19056 0.000107 -0.000107 -0.000729 +In 10.24566 10.24566 4.37072 -0.000107 -0.000107 0.000729 +In 10.21531 4.39412 10.25029 0.007329 0.001485 -0.005313 +In 4.39412 10.21531 10.25029 0.001485 0.007329 -0.005313 +In 7.31561 7.31561 4.37072 0.000107 0.000107 0.000729 +In 7.34597 4.39412 7.31099 -0.007329 0.001485 0.005313 +In 4.39412 7.34597 7.31099 0.001485 -0.007329 0.005313 +In 13.1667 13.1667 10.23605 -0.002869 -0.002869 0.001525 +In 13.25929 10.26454 13.26643 -0.004818 -0.000645 -0.002875 +In 10.26454 13.25929 13.26643 -0.000645 -0.004818 -0.002875 +In 13.25929 7.29673 4.29485 -0.004818 0.000645 0.002875 +In 13.1667 4.39457 7.32523 -0.002869 0.002869 -0.001525 +In 7.29673 13.25929 4.29485 0.000645 -0.004818 0.002875 +In 4.39457 13.1667 7.32523 0.002869 -0.002869 -0.001525 +In 7.29673 4.30199 13.26643 0.000645 0.004818 -0.002875 +In 4.30199 7.29673 13.26643 0.004818 0.000645 -0.002875 +In 10.26454 4.30199 4.29485 -0.000645 0.004818 0.002875 +In 4.30199 10.26454 4.29485 0.004818 -0.000645 0.002875 +In 4.39457 4.39457 10.23605 0.002869 0.002869 0.001525 +In 16.09958 10.24829 10.24917 -0.000565 -0.000198 6.6e-5 +In 10.24829 16.09958 10.24917 -0.000198 -0.000565 6.6e-5 +In 10.25078 10.25078 16.10049 -0.00033 -0.00033 -0.001285 +In 16.09958 7.31298 7.31211 -0.000565 0.000198 -6.6e-5 +In 13.16925 13.16925 4.38979 -0.00241 -0.00241 0.0006 +In 13.16925 4.39202 13.17148 -0.00241 0.00241 -0.0006 +In 7.31298 16.09958 7.31211 0.000198 -0.000565 -6.6e-5 +In 7.31049 7.31049 16.10049 0.00033 0.00033 -0.001285 +In 4.39202 13.16925 13.17148 0.00241 -0.00241 -0.0006 +In 10.25078 7.31049 1.46079 -0.00033 0.00033 0.001285 +In 7.31049 10.25078 1.46079 0.00033 -0.00033 0.001285 +In 10.24829 1.4617 7.31211 -0.000198 0.000565 -6.6e-5 +In 7.31298 1.4617 10.24917 0.000198 0.000565 6.6e-5 +In 1.4617 10.24829 7.31211 0.000565 -0.000198 -6.6e-5 +In 1.4617 7.31298 10.24917 0.000565 0.000198 6.6e-5 +In 4.39202 4.39202 4.38979 0.00241 0.00241 0.0006 +In 16.09217 13.16674 7.31805 0.002516 -0.003453 -0.002314 +In 13.16674 16.09217 7.31805 -0.003453 0.002516 -0.002314 +In 16.09978 7.31285 13.17016 0.001501 -0.000867 -0.001379 +In 13.17888 7.30887 16.11175 -0.004364 -0.000177 0.00035 +In 7.31285 16.09978 13.17016 -0.000867 0.001501 -0.001379 +In 7.30887 13.17888 16.11175 -0.000177 -0.004364 0.00035 +In 16.09978 10.24843 4.39112 0.001501 0.000867 0.001379 +In 16.09217 4.39454 10.24322 0.002516 0.003453 0.002314 +In 10.24843 16.09978 4.39112 0.000867 0.001501 0.001379 +In 10.2524 4.38239 16.11175 0.000177 0.004364 0.00035 +In 4.39454 16.09217 10.24322 0.003453 0.002516 0.002314 +In 4.38239 10.2524 16.11175 0.004364 0.000177 0.00035 +In 13.17888 10.2524 1.44953 -0.004364 0.000177 -0.00035 +In 10.2524 13.17888 1.44953 0.000177 -0.004364 -0.00035 +In 13.16674 1.4691 10.24322 -0.003453 -0.002516 0.002314 +In 10.24843 1.4615 13.17016 0.000867 -0.001501 -0.001379 +In 1.4691 13.16674 10.24322 -0.002516 -0.003453 0.002314 +In 1.4615 10.24843 13.17016 -0.001501 0.000867 -0.001379 +In 7.30887 4.38239 1.44953 -0.000177 0.004364 -0.00035 +In 7.31285 1.4615 4.39112 -0.000867 -0.001501 0.001379 +In 4.38239 7.30887 1.44953 0.004364 -0.000177 -0.00035 +In 4.39454 1.4691 7.31805 0.003453 -0.002516 -0.002314 +In 1.4615 7.31285 4.39112 -0.001501 -0.000867 0.001379 +In 1.4691 4.39454 7.31805 -0.002516 0.003453 -0.002314 +In 16.10227 13.18434 13.16236 0.00153 -0.003338 0.000466 +In 13.18434 16.10227 13.16236 -0.003338 0.00153 0.000466 +In 13.19128 13.19128 16.11375 -0.004931 -0.004931 -0.001402 +In 16.10227 4.37693 4.39891 0.00153 0.003338 -0.000466 +In 4.37693 16.10227 4.39891 0.003338 0.00153 -0.000466 +In 4.36999 4.36999 16.11375 0.004931 0.004931 -0.001402 +In 13.19128 4.36999 1.44753 -0.004931 0.004931 0.001402 +In 13.18434 1.459 4.39891 -0.003338 -0.00153 -0.000466 +In 4.36999 13.19128 1.44753 0.004931 -0.004931 0.001402 +In 1.459 13.18434 4.39891 -0.00153 -0.003338 -0.000466 +In 4.37693 1.459 13.16236 0.003338 -0.00153 0.000466 +In 1.459 4.37693 13.16236 -0.00153 0.003338 0.000466 +In 16.09724 16.09724 10.23867 0.004358 0.004358 0.001533 +In 16.1235 10.25918 16.11638 0.000678 -0.00051 0.000501 +In 10.25918 16.1235 16.11638 -0.00051 0.000678 0.000501 +In 16.1235 7.3021 1.44489 0.000678 0.00051 -0.000501 +In 16.09724 1.46404 7.3226 0.004358 -0.004358 -0.001533 +In 7.3021 16.1235 1.44489 0.00051 0.000678 -0.000501 +In 1.46404 16.09724 7.3226 -0.004358 0.004358 -0.001533 +In 7.3021 1.43777 16.11638 0.00051 -0.000678 0.000501 +In 1.43777 7.3021 16.11638 -0.000678 0.00051 0.000501 +In 10.25918 1.43777 1.44489 -0.00051 -0.000678 -0.000501 +In 1.43777 10.25918 1.44489 -0.000678 -0.00051 -0.000501 +In 1.46404 1.46404 10.23867 -0.004358 -0.004358 0.001533 +In 16.10026 16.10026 4.39823 0.000678 0.000678 -0.001025 +In 16.10351 4.37926 16.08704 0.000707 0.002882 0.001695 +In 16.10351 13.18202 1.47423 0.000707 -0.002882 -0.001695 +In 4.37926 16.10351 16.08704 0.002882 0.000707 0.001695 +In 13.18202 16.10351 1.47423 -0.002882 0.000707 -0.001695 +In 16.10026 1.46102 13.16304 0.000678 -0.000678 0.001025 +In 13.18202 1.45777 16.08704 -0.002882 -0.000707 0.001695 +In 1.46102 16.10026 13.16304 -0.000678 0.000678 0.001025 +In 1.45777 13.18202 16.08704 -0.000707 -0.002882 0.001695 +In 4.37926 1.45777 1.47423 0.002882 -0.000707 -0.001695 +In 1.45777 4.37926 1.47423 -0.000707 0.002882 -0.001695 +In 1.46102 1.46102 4.39823 -0.000678 -0.000678 -0.001025 +In 16.10159 16.10159 16.09684 0.000285 0.000285 0.000766 +In 16.10159 1.45968 1.46443 0.000285 -0.000285 -0.000766 +In 1.45968 16.10159 1.46443 -0.000285 0.000285 -0.000766 +In 1.45968 1.45968 16.09684 -0.000285 -0.000285 0.000766 +P 8.78064 8.78064 9.80695 -0.0 -0.0 0.016393 +P 8.78064 8.78064 7.75432 0.0 -0.0 -0.016393 +P 11.69565 11.69565 8.76849 0.002464 0.002464 0.003879 +P 11.82034 8.78196 11.84175 -0.009436 0.007743 -0.005776 +P 8.78196 11.82034 11.84175 0.007743 -0.009436 -0.005776 +P 11.82034 8.77931 5.71952 -0.009436 -0.007743 0.005776 +P 11.69565 5.86562 8.79279 0.002464 -0.002464 -0.003879 +P 8.77931 11.82034 5.71952 -0.007743 -0.009436 0.005776 +P 8.77931 5.74094 11.84175 -0.007743 0.009436 -0.005776 +P 5.86562 11.69565 8.79279 -0.002464 0.002464 -0.003879 +P 5.74094 8.77931 11.84175 0.009436 -0.007743 -0.005776 +P 8.78196 5.74094 5.71952 0.007743 0.009436 0.005776 +P 5.74094 8.78196 5.71952 0.009436 0.007743 0.005776 +P 5.86562 5.86562 8.76849 -0.002464 -0.002464 0.003879 +P 14.64125 8.78064 8.78064 0.004496 -0.0 -0.0 +P 8.78064 14.64125 8.78064 0.0 0.004496 -0.0 +P 8.78064 8.78064 14.64494 0.0 -0.0 0.001629 +P 8.78064 8.78064 2.91633 0.0 -0.0 -0.001629 +P 8.78064 2.92002 8.78064 0.0 -0.004496 -0.0 +P 2.92002 8.78064 8.78064 -0.004496 -0.0 -0.0 +P 14.63777 11.7144 11.71133 0.004178 0.001588 0.000483 +P 11.7144 14.63777 11.71133 0.001588 0.004178 0.000483 +P 11.72761 11.72761 14.66304 0.000599 0.000599 -0.001082 +P 14.62562 11.70218 5.85821 0.004431 0.005917 -0.000691 +P 11.70218 14.62562 5.85821 0.005917 0.004431 -0.000691 +P 14.62562 5.8591 11.70307 0.004431 -0.005917 0.000691 +P 11.71345 5.84782 14.64901 0.004547 -0.004547 0.004538 +P 5.8591 14.62562 11.70307 -0.005917 0.004431 0.000691 +P 5.84782 11.71345 14.64901 -0.004547 0.004547 0.004538 +P 14.63777 5.84688 5.84994 0.004178 -0.001588 -0.000483 +P 11.71345 11.71345 2.91227 0.004547 0.004547 -0.004538 +P 11.70218 2.93566 11.70307 0.005917 -0.004431 0.000691 +P 5.84688 14.63777 5.84994 -0.001588 0.004178 -0.000483 +P 5.83367 5.83367 14.66304 -0.000599 -0.000599 -0.001082 +P 2.93566 11.70218 11.70307 -0.004431 0.005917 0.000691 +P 11.72761 5.83367 2.89823 0.000599 -0.000599 0.001082 +P 11.7144 2.9235 5.84994 0.001588 -0.004178 -0.000483 +P 5.83367 11.72761 2.89823 -0.000599 0.000599 0.001082 +P 2.9235 11.7144 5.84994 -0.004178 0.001588 -0.000483 +P 5.84688 2.9235 11.71133 -0.001588 -0.004178 0.000483 +P 2.9235 5.84688 11.71133 -0.004178 -0.001588 0.000483 +P 5.84782 5.84782 2.91227 -0.004547 -0.004547 -0.004538 +P 5.8591 2.93566 5.85821 -0.005917 -0.004431 -0.000691 +P 2.93566 5.8591 5.85821 -0.004431 -0.005917 -0.000691 +P 14.6318 14.6318 8.78192 0.00349 0.00349 -0.003414 +P 14.6854 8.76539 14.68875 0.001488 -0.000207 0.000401 +P 8.76539 14.6854 14.68875 -0.000207 0.001488 0.000401 +P 14.6854 8.79588 2.87253 0.001488 0.000207 -0.000401 +P 14.6318 2.92947 8.77936 0.00349 -0.00349 0.003414 +P 8.79588 14.6854 2.87253 0.000207 0.001488 -0.000401 +P 8.79588 2.87588 14.68875 0.000207 -0.001488 0.000401 +P 2.92947 14.6318 8.77936 -0.00349 0.00349 0.003414 +P 2.87588 8.79588 14.68875 -0.001488 0.000207 0.000401 +P 8.76539 2.87588 2.87253 -0.000207 -0.001488 -0.000401 +P 2.87588 8.76539 2.87253 -0.001488 -0.000207 -0.000401 +P 2.92947 2.92947 8.78192 -0.00349 -0.00349 -0.003414 +P 0.0 11.70732 8.78064 -0.0 0.003684 -0.0 +P 0.0 8.78064 11.70872 -0.0 -0.0 0.001899 +P 11.70732 0.0 8.78064 0.003684 -0.0 -0.0 +P 8.78064 0.0 11.70872 -0.0 -0.0 0.001899 +P 11.71061 8.78064 -0.0 0.007643 -0.0 -0.0 +P 8.78064 11.71061 -0.0 -0.0 0.007643 -0.0 +P 0.0 8.78064 5.85255 0.0 -0.0 -0.001899 +P 0.0 5.85395 8.78064 0.0 -0.003684 -0.0 +P 8.78064 0.0 5.85255 -0.0 -0.0 -0.001899 +P 5.85395 0.0 8.78064 -0.003684 -0.0 -0.0 +P 8.78064 5.85067 -0.0 -0.0 -0.007643 -0.0 +P 5.85067 8.78064 -0.0 -0.007643 -0.0 -0.0 +P 14.64229 14.64229 14.6299 0.000572 0.000572 0.000931 +P 14.63778 14.63778 2.93766 0.001014 0.001014 -0.001298 +P 14.63778 2.9235 14.62361 0.001014 -0.001014 0.001298 +P 2.9235 14.63778 14.62361 -0.001014 0.001014 0.001298 +P 14.64229 2.91899 2.93137 0.000572 -0.000572 -0.000931 +P 2.91899 14.64229 2.93137 -0.000572 0.000572 -0.000931 +P 2.91899 2.91899 14.6299 -0.000572 -0.000572 0.000931 +P 2.9235 2.9235 2.93766 -0.001014 -0.001014 -0.001298 +P 0.00483 14.63771 11.69729 -0.000937 -0.000114 0.001913 +P 17.55962 11.71809 14.62559 0.001451 0.000105 0.001667 +P 14.63771 0.00483 11.69729 -0.000114 -0.000937 0.001913 +P 14.65049 11.72129 0.00453 -0.000659 -0.000117 -0.001161 +P 11.71809 17.55962 14.62559 0.000105 0.001451 0.001667 +P 11.72129 14.65049 0.00453 -0.000117 -0.000659 -0.001161 +P 17.55645 14.63771 5.86399 0.000937 -0.000114 -0.001913 +P 14.63771 17.55645 5.86399 -0.000114 0.000937 -0.001913 +P 0.00166 5.84319 14.62559 -0.001451 -0.000105 0.001667 +P 14.65049 5.83998 17.55675 -0.000659 0.000117 0.001161 +P 0.00166 11.71809 2.93568 -0.001451 0.000105 -0.001667 +P 5.84319 0.00166 14.62559 -0.000105 -0.001451 0.001667 +P 5.83998 14.65049 17.55675 0.000117 -0.000659 0.001161 +P 11.71809 0.00166 2.93568 0.000105 -0.001451 -0.001667 +P 17.55645 2.92357 11.69729 0.000937 0.000114 0.001913 +P 11.72129 2.91078 17.55675 -0.000117 0.000659 0.001161 +P 17.55962 5.84319 2.93568 0.001451 -0.000105 -0.001667 +P 2.92357 17.55645 11.69729 0.000114 0.000937 0.001913 +P 0.00483 2.92357 5.86399 -0.000937 0.000114 -0.001913 +P 2.91078 11.72129 17.55675 0.000659 -0.000117 0.001161 +P 5.84319 17.55962 2.93568 -0.000105 0.001451 -0.001667 +P 2.92357 0.00483 5.86399 0.000114 -0.000937 -0.001913 +P 5.83998 2.91078 0.00453 0.000117 0.000659 -0.001161 +P 2.91078 5.83998 0.00453 0.000659 0.000117 -0.001161 +P 0.0 0.0 8.78064 -0.0 -0.0 -0.0 +P 0.0 8.78064 -0.0 -0.0 -0.0 -0.0 +P 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 +P 0.0 0.0 14.62928 -0.0 -0.0 -0.000273 +P 0.0 14.63881 -0.0 -0.0 0.001662 -0.0 +P 14.63881 0.0 -0.0 0.001662 -0.0 -0.0 +P 0.0 0.0 2.93199 -0.0 -0.0 0.000273 +P 0.0 2.92247 -0.0 0.0 -0.001662 -0.0 +P 2.92247 0.0 -0.0 -0.001662 -0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65076128 stress="-6.90107 0.84009 0.0 0.84009 -6.90107 0.0 0.0 0.0 -6.21237" pbc="T T T" +In 10.38288 10.38288 10.43922 0.038593 0.038593 0.016043 +In 10.35266 7.20861 7.16499 -0.037067 0.037067 0.011081 +In 7.20861 10.35266 7.16499 0.037067 -0.037067 0.011081 +In 7.1784 7.1784 10.43922 -0.038593 -0.038593 0.016043 +In 13.15023 10.25841 7.33973 -0.002956 0.001031 -0.002395 +In 13.17438 7.34069 10.24967 -0.000475 -0.007609 0.0053 +In 10.25841 13.15023 7.33973 0.001031 -0.002956 -0.002395 +In 10.24824 7.31304 13.22655 0.000676 -0.000676 -0.000658 +In 7.34069 13.17438 10.24967 -0.007609 -0.000475 0.0053 +In 7.31304 10.24824 13.22655 -0.000676 0.000676 -0.000658 +In 10.24211 10.24211 4.38076 0.002422 0.002422 0.001988 +In 10.22059 4.38689 10.24967 0.007609 0.000475 0.0053 +In 4.38689 10.22059 10.24967 0.000475 0.007609 0.0053 +In 7.31916 7.31916 4.38076 -0.002422 -0.002422 0.001988 +In 7.30287 4.41104 7.33973 -0.001031 0.002956 -0.002395 +In 4.41104 7.30287 7.33973 0.002956 -0.001031 -0.002395 +In 13.24897 13.24897 10.25505 0.009137 0.009137 0.028144 +In 13.20753 10.25926 13.21172 -0.002066 0.014007 -0.005242 +In 10.25926 13.20753 13.21172 0.014007 -0.002066 -0.005242 +In 13.22075 7.31542 4.32909 0.003309 -0.015097 -0.003312 +In 13.16591 4.39537 7.31367 -0.002735 0.002735 -0.002173 +In 7.31542 13.22075 4.32909 -0.015097 0.003309 -0.003312 +In 4.39537 13.16591 7.31367 0.002735 -0.002735 -0.002173 +In 7.30201 4.35374 13.21172 -0.014007 0.002066 -0.005242 +In 4.35374 7.30201 13.21172 0.002066 -0.014007 -0.005242 +In 10.24586 4.34052 4.32909 0.015097 -0.003309 -0.003312 +In 4.34052 10.24586 4.32909 -0.003309 0.015097 -0.003312 +In 4.31231 4.31231 10.25505 -0.009137 -0.009137 0.028144 +In 16.09894 10.25054 10.24697 -0.003494 0.000698 0.000721 +In 10.25054 16.09894 10.24697 0.000698 -0.003494 0.000721 +In 10.25406 10.25406 16.11464 -0.000905 -0.000905 -0.006185 +In 16.09239 7.31866 7.31569 -0.000452 -0.000567 0.001944 +In 13.17261 13.17261 4.39542 0.000921 0.000921 -0.001339 +In 13.17043 4.39084 13.17086 0.000144 -0.000144 -0.000603 +In 7.31866 16.09239 7.31569 -0.000567 -0.000452 0.001944 +In 7.30722 7.30722 16.11464 0.000905 0.000905 -0.006185 +In 4.39084 13.17043 13.17086 -0.000144 0.000144 -0.000603 +In 10.2495 7.31177 1.46251 -0.000631 0.000631 -0.001646 +In 7.31177 10.2495 1.46251 0.000631 -0.000631 -0.001646 +In 10.24261 1.46888 7.31569 0.000567 0.000452 0.001944 +In 7.31073 1.46233 10.24697 -0.000698 0.003494 0.000721 +In 1.46888 10.24261 7.31569 0.000452 0.000567 0.001944 +In 1.46233 7.31073 10.24697 0.003494 -0.000698 0.000721 +In 4.38867 4.38867 4.39542 -0.000921 -0.000921 -0.001339 +In 16.1019 13.16899 7.31171 -0.000758 -0.001657 0.002232 +In 13.16899 16.1019 7.31171 -0.001657 -0.000758 0.002232 +In 16.10027 7.31617 13.16944 -0.001166 -0.00121 -0.002304 +In 13.18262 7.31822 16.10959 -0.003587 -0.000285 -0.002451 +In 7.31617 16.10027 13.16944 -0.00121 -0.001166 -0.002304 +In 7.31822 13.18262 16.10959 -0.000285 -0.003587 -0.002451 +In 16.10028 10.24915 4.39544 0.000186 -0.001135 -0.000593 +In 16.09404 4.39314 10.24227 -0.000399 -0.00044 0.00272 +In 10.24915 16.10028 4.39544 -0.001135 0.000186 -0.000593 +In 10.24306 4.37865 16.10959 0.000285 0.003587 -0.002451 +In 4.39314 16.09404 10.24227 -0.00044 -0.000399 0.00272 +In 4.37865 10.24306 16.10959 0.003587 0.000285 -0.002451 +In 13.17821 10.25357 1.46079 -0.000887 -0.002642 -0.001176 +In 10.25357 13.17821 1.46079 -0.002642 -0.000887 -0.001176 +In 13.16813 1.46723 10.24227 0.00044 0.000399 0.00272 +In 10.24511 1.461 13.16944 0.00121 0.001166 -0.002304 +In 1.46723 13.16813 10.24227 0.000399 0.00044 0.00272 +In 1.461 10.24511 13.16944 0.001166 0.00121 -0.002304 +In 7.30771 4.38307 1.46079 0.002642 0.000887 -0.001176 +In 7.31212 1.461 4.39544 0.001135 -0.000186 -0.000593 +In 4.38307 7.30771 1.46079 0.000887 0.002642 -0.001176 +In 4.39229 1.45937 7.31171 0.001657 0.000758 0.002232 +In 1.461 7.31212 4.39544 -0.000186 0.001135 -0.000593 +In 1.45937 4.39229 7.31171 0.000758 0.001657 0.002232 +In 16.11203 13.17814 13.17576 -0.006384 0.001122 0.000171 +In 13.17814 16.11203 13.17576 0.001122 -0.006384 0.000171 +In 13.18586 13.18586 16.10429 -0.004026 -0.004026 -0.005303 +In 16.09609 4.38528 4.39009 -0.002987 0.003185 -8.5e-5 +In 4.38528 16.09609 4.39009 0.003185 -0.002987 -8.5e-5 +In 4.37542 4.37542 16.10429 0.004026 0.004026 -0.005303 +In 13.17861 4.38267 1.45222 -0.000657 0.000657 0.005183 +In 13.17599 1.46518 4.39009 -0.003185 0.002987 -8.5e-5 +In 4.38267 13.17861 1.45222 0.000657 -0.000657 0.005183 +In 1.46518 13.17599 4.39009 0.002987 -0.003185 -8.5e-5 +In 4.38313 1.44924 13.17576 -0.001122 0.006384 0.000171 +In 1.44924 4.38313 13.17576 0.006384 -0.001122 0.000171 +In 16.11956 16.11956 10.24614 9.5e-5 9.5e-5 0.016472 +In 16.10649 10.25172 16.10259 -0.002038 0.004788 -0.001631 +In 10.25172 16.10649 16.10259 0.004788 -0.002038 -0.001631 +In 16.119 7.3114 1.45067 -0.000776 -0.005668 0.001365 +In 16.09346 1.46781 7.3134 -0.001263 0.001263 0.002472 +In 7.3114 16.119 1.45067 -0.005668 -0.000776 0.001365 +In 1.46781 16.09346 7.3134 0.001263 -0.001263 0.002472 +In 7.30955 1.45478 16.10259 -0.004788 0.002038 -0.001631 +In 1.45478 7.30955 16.10259 0.002038 -0.004788 -0.001631 +In 10.24988 1.44227 1.45067 0.005668 0.000776 0.001365 +In 1.44227 10.24988 1.45067 0.000776 0.005668 0.001365 +In 1.44171 1.44171 10.24614 -9.5e-5 -9.5e-5 0.016472 +In 16.09946 16.09946 4.3926 0.000655 0.000655 -0.00203 +In 16.09769 4.38567 16.09711 0.001393 -0.00174 0.001465 +In 16.10109 13.17709 1.46948 0.001307 -0.001159 -0.002988 +In 4.38567 16.09769 16.09711 -0.00174 0.001393 0.001465 +In 13.17709 16.10109 1.46948 -0.001159 0.001307 -0.002988 +In 16.09587 1.46541 13.1719 0.002849 -0.002849 0.003093 +In 13.17561 1.46358 16.09711 0.00174 -0.001393 0.001465 +In 1.46541 16.09587 13.1719 -0.002849 0.002849 0.003093 +In 1.46358 13.17561 16.09711 -0.001393 0.00174 0.001465 +In 4.38419 1.46019 1.46948 0.001159 -0.001307 -0.002988 +In 1.46019 4.38419 1.46948 -0.001307 0.001159 -0.002988 +In 1.46182 1.46182 4.3926 -0.000655 -0.000655 -0.00203 +In 16.10147 16.10147 16.09956 -0.000685 -0.000685 0.00013 +In 16.09933 1.46195 1.46472 -0.000708 0.000708 -0.000961 +In 1.46195 16.09933 1.46472 0.000708 -0.000708 -0.000961 +In 1.4598 1.4598 16.09956 0.000685 0.000685 0.00013 +P 9.54783 9.54783 8.27471 -0.067045 -0.067045 -0.037534 +P 8.01344 8.01344 8.27471 0.067045 0.067045 -0.037534 +P 11.79755 11.79755 8.83479 -0.021719 -0.021719 -0.028688 +P 11.74667 8.76513 11.78796 -0.010485 0.005584 -0.015427 +P 8.76513 11.74667 11.78796 0.005584 -0.010485 -0.015427 +P 11.77517 8.77977 5.7806 -0.007198 0.012301 0.013803 +P 11.704 5.85728 8.80543 0.001336 -0.001336 -0.009274 +P 8.77977 11.77517 5.7806 0.012301 -0.007198 0.013803 +P 8.79614 5.8146 11.78796 -0.005584 0.010485 -0.015427 +P 5.85728 11.704 8.80543 -0.001336 0.001336 -0.009274 +P 5.8146 8.79614 11.78796 0.010485 -0.005584 -0.015427 +P 8.7815 5.78611 5.7806 -0.012301 0.007198 0.013803 +P 5.78611 8.7815 5.7806 0.007198 -0.012301 0.013803 +P 5.76372 5.76372 8.83479 0.021719 0.021719 -0.028688 +P 14.63262 8.78961 8.77986 0.005131 -0.00019 0.001704 +P 8.78961 14.63262 8.77986 -0.00019 0.005131 0.001704 +P 8.78064 8.78064 14.66929 0.0 0.0 -0.000981 +P 8.78064 8.78064 2.91698 0.0 0.0 0.002954 +P 8.77167 2.92865 8.77986 0.00019 -0.005131 0.001704 +P 2.92865 8.77167 8.77986 -0.005131 0.00019 0.001704 +P 14.64812 11.71954 11.71775 -0.003152 -0.001126 -0.0005 +P 11.71954 14.64812 11.71775 -0.001126 -0.003152 -0.0005 +P 11.71841 11.71841 14.65146 -0.002277 -0.002277 0.000523 +P 14.62837 11.70286 5.85955 0.004569 0.004971 -0.001197 +P 11.70286 14.62837 5.85955 0.004971 0.004569 -0.001197 +P 14.62943 5.85763 11.70607 0.001796 -0.000215 0.00131 +P 11.71966 5.84162 14.65954 -0.00129 0.00129 -0.00121 +P 5.85763 14.62943 11.70607 -0.000215 0.001796 0.00131 +P 5.84162 11.71966 14.65954 0.00129 -0.00129 -0.00121 +P 14.63404 5.85456 5.84705 -0.000653 0.001203 -0.001724 +P 11.71158 11.71158 2.92547 0.002073 0.002073 -0.000241 +P 11.70364 2.93185 11.70607 0.000215 -0.001796 0.00131 +P 5.85456 14.63404 5.84705 0.001203 -0.000653 -0.001724 +P 5.84286 5.84286 14.65146 0.002277 0.002277 0.000523 +P 2.93185 11.70364 11.70607 -0.001796 0.000215 0.00131 +P 11.71914 5.84213 2.91028 -0.001138 0.001138 0.009285 +P 11.70671 2.92723 5.84705 -0.001203 0.000653 -0.001724 +P 5.84213 11.71914 2.91028 0.001138 -0.001138 0.009285 +P 2.92723 11.70671 5.84705 0.000653 -0.001203 -0.001724 +P 5.84173 2.91316 11.71775 0.001126 0.003152 -0.0005 +P 2.91316 5.84173 11.71775 0.003152 0.001126 -0.0005 +P 5.8497 5.8497 2.92547 -0.002073 -0.002073 -0.000241 +P 5.85842 2.9329 5.85955 -0.004971 -0.004569 -0.001197 +P 2.9329 5.85842 5.85955 -0.004569 -0.004971 -0.001197 +P 14.6801 14.6801 8.76588 -0.004794 -0.004794 -0.009419 +P 14.65542 8.77711 14.65232 -0.001679 -0.003382 0.000855 +P 8.77711 14.65542 14.65232 -0.003382 -0.001679 0.000855 +P 14.67161 8.79242 2.89301 -0.004099 0.003045 0.005418 +P 14.62904 2.93224 8.77741 0.002027 -0.002027 -0.000744 +P 8.79242 14.67161 2.89301 0.003045 -0.004099 0.005418 +P 8.78417 2.90586 14.65232 0.003382 0.001679 0.000855 +P 2.93224 14.62904 8.77741 -0.002027 0.002027 -0.000744 +P 2.90586 8.78417 14.65232 0.001679 0.003382 0.000855 +P 8.76885 2.88966 2.89301 -0.003045 0.004099 0.005418 +P 2.88966 8.76885 2.89301 0.004099 -0.003045 0.005418 +P 2.88117 2.88117 8.76588 0.004794 0.004794 -0.009419 +P 0.00349 11.70635 8.77852 -0.002143 0.001082 4.5e-5 +P 0.0 8.78064 11.70527 0.0 0.0 0.004459 +P 11.70635 0.00349 8.77852 0.001082 -0.002143 4.5e-5 +P 8.78064 0.0 11.70527 0.0 0.0 0.004459 +P 11.71513 8.78181 0.00587 -0.001526 -0.00195 0.003258 +P 8.78181 11.71513 0.00587 -0.00195 -0.001526 0.003258 +P 0.0 8.78064 5.85647 0.0 0.0 -0.000563 +P 17.55778 5.85492 8.77852 0.002143 -0.001082 4.5e-5 +P 8.78064 0.0 5.85647 0.0 0.0 -0.000563 +P 5.85492 17.55778 8.77852 -0.001082 0.002143 4.5e-5 +P 8.77946 5.84614 0.00587 0.00195 0.001526 0.003258 +P 5.84614 8.77946 0.00587 0.001526 0.00195 0.003258 +P 14.6426 14.6426 14.63144 -0.000137 -0.000137 0.001296 +P 14.636 14.636 2.9319 -0.000894 -0.000894 0.000754 +P 14.63392 2.92736 14.63304 -0.000109 0.000109 0.001485 +P 2.92736 14.63392 14.63304 0.000109 -0.000109 0.001485 +P 14.63569 2.92559 2.92422 0.000192 -0.000192 0.000165 +P 2.92559 14.63569 2.92422 -0.000192 0.000192 0.000165 +P 2.91868 2.91868 14.63144 0.000137 0.000137 0.001296 +P 2.92528 2.92528 2.9319 0.000894 0.000894 0.000754 +P 0.00745 14.63717 11.70429 -0.002096 0.002174 -0.001574 +P 0.00602 11.71136 14.63575 6.8e-5 -0.001641 0.002225 +P 14.63717 0.00745 11.70429 0.002174 -0.002096 -0.001574 +P 14.64305 11.71631 0.00071 0.001241 -0.001325 0.000434 +P 11.71136 0.00602 14.63575 -0.001641 6.8e-5 0.002225 +P 11.71631 14.64305 0.00071 -0.001325 0.001241 0.000434 +P 0.00217 14.6347 5.85085 -0.001241 0.001626 0.000351 +P 14.6347 0.00217 5.85085 0.001626 -0.001241 0.000351 +P 17.55526 5.84991 14.63575 -6.8e-5 0.001641 0.002225 +P 14.64461 5.8495 0.00111 -0.000616 0.001118 0.00189 +P 17.56115 11.7123 2.93134 0.001576 0.000941 -0.00292 +P 5.84991 17.55526 14.63575 0.001641 -6.8e-5 0.002225 +P 5.8495 14.64461 0.00111 0.001118 -0.000616 0.00189 +P 11.7123 17.56115 2.93134 0.000941 0.001576 -0.00292 +P 17.55383 2.92411 11.70429 0.002096 -0.002174 -0.001574 +P 11.71177 2.91667 0.00111 -0.001118 0.000616 0.00189 +P 0.00013 5.84897 2.93134 -0.001576 -0.000941 -0.00292 +P 2.92411 17.55383 11.70429 -0.002174 0.002096 -0.001574 +P 17.5591 2.92658 5.85085 0.001241 -0.001626 0.000351 +P 2.91667 11.71177 0.00111 0.000616 -0.001118 0.00189 +P 5.84897 0.00013 2.93134 -0.000941 -0.001576 -0.00292 +P 2.92658 17.5591 5.85085 -0.001626 0.001241 0.000351 +P 5.84496 2.91823 0.00071 0.001325 -0.001241 0.000434 +P 2.91823 5.84496 0.00071 -0.001241 0.001325 0.000434 +P 0.0 0.0 8.76611 0.0 0.0 -0.00103 +P 0.0 8.78064 17.55066 0.0 0.0 0.001149 +P 8.78064 0.0 17.55066 0.0 0.0 0.001149 +P 0.0 0.0 14.63171 0.0 0.0 0.000267 +P 0.00083 14.63677 0.00087 0.000232 0.000179 0.000544 +P 14.63677 0.00083 0.00087 0.000179 0.000232 0.000544 +P 0.0 0.0 2.92812 0.0 0.0 -0.000449 +P 17.56044 2.92451 0.00087 -0.000232 -0.000179 0.000544 +P 2.92451 17.56044 0.00087 -0.000179 -0.000232 0.000544 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65181908 stress="-6.8117 0.84844 0.0 0.84844 -6.8117 0.0 0.0 0.0 -6.20401" pbc="T T T" +In 10.38474 10.38474 10.43999 0.023003 0.023003 -0.025173 +In 10.35088 7.2104 7.16553 -0.016395 0.016395 0.000915 +In 7.2104 10.35088 7.16553 0.016395 -0.016395 0.000915 +In 7.17653 7.17653 10.43999 -0.023003 -0.023003 -0.025173 +In 13.15009 10.25846 7.33962 0.002621 -0.000786 -0.003349 +In 13.17436 7.34032 10.24992 -0.000324 -0.005619 0.001041 +In 10.25846 13.15009 7.33962 -0.000786 0.002621 -0.003349 +In 10.24827 7.313 13.22652 -0.000699 0.000699 -0.002798 +In 7.34032 13.17436 10.24992 -0.005619 -0.000324 0.001041 +In 7.313 10.24827 13.22652 0.000699 -0.000699 -0.002798 +In 10.24223 10.24223 4.38086 0.002745 0.002745 0.001248 +In 10.22096 4.38692 10.24992 0.005619 0.000324 0.001041 +In 4.38692 10.22096 10.24992 0.000324 0.005619 0.001041 +In 7.31904 7.31904 4.38086 -0.002745 -0.002745 0.001248 +In 7.30282 4.41118 7.33962 0.000786 -0.002621 -0.003349 +In 4.41118 7.30282 7.33962 -0.002621 0.000786 -0.003349 +In 13.24941 13.24941 10.25641 -0.002016 -0.002016 0.006904 +In 13.20743 10.25994 13.21146 -0.002364 0.004894 -0.003436 +In 10.25994 13.20743 13.21146 0.004894 -0.002364 -0.003436 +In 13.22091 7.31469 4.32893 -0.001684 -0.004686 0.003274 +In 13.16578 4.3955 7.31356 -0.000939 0.000939 -0.002759 +In 7.31469 13.22091 4.32893 -0.004686 -0.001684 0.003274 +In 4.3955 13.16578 7.31356 0.000939 -0.000939 -0.002759 +In 7.30134 4.35384 13.21146 -0.004894 0.002364 -0.003436 +In 4.35384 7.30134 13.21146 0.002364 -0.004894 -0.003436 +In 10.24658 4.34036 4.32893 0.004686 0.001684 0.003274 +In 4.34036 10.24658 4.32893 0.001684 0.004686 0.003274 +In 4.31187 4.31187 10.25641 0.002016 0.002016 0.006904 +In 16.09877 10.25058 10.24701 -0.001058 -0.00045 8.4e-5 +In 10.25058 16.09877 10.24701 -0.00045 -0.001058 8.4e-5 +In 10.25401 10.25401 16.11434 -0.001742 -0.001742 -0.002129 +In 16.09237 7.31864 7.31578 0.000494 -0.000158 0.001168 +In 13.17265 13.17265 4.39536 0.000892 0.000892 -0.000689 +In 13.17044 4.39083 13.17083 0.000483 -0.000483 -1.7e-5 +In 7.31864 16.09237 7.31578 -0.000158 0.000494 0.001168 +In 7.30726 7.30726 16.11434 0.001742 0.001742 -0.002129 +In 4.39083 13.17044 13.17083 -0.000483 0.000483 -1.7e-5 +In 10.24947 7.3118 1.46243 -0.000755 0.000755 0.001362 +In 7.3118 10.24947 1.46243 0.000755 -0.000755 0.001362 +In 10.24264 1.4689 7.31578 0.000158 -0.000494 0.001168 +In 7.3107 1.4625 10.24701 0.00045 0.001058 8.4e-5 +In 1.4689 10.24264 7.31578 -0.000494 0.000158 0.001168 +In 1.4625 7.3107 10.24701 0.001058 0.00045 8.4e-5 +In 4.38862 4.38862 4.39536 -0.000892 -0.000892 -0.000689 +In 16.10186 13.16891 7.31182 0.000381 -0.000709 0.000727 +In 13.16891 16.10186 7.31182 -0.000709 0.000381 0.000727 +In 16.10022 7.31611 13.16933 -0.000657 -0.000523 -0.000277 +In 13.18245 7.3182 16.10947 -0.002557 1.9e-5 -0.000675 +In 7.31611 16.10022 13.16933 -0.000523 -0.000657 -0.000277 +In 7.3182 13.18245 16.10947 1.9e-5 -0.002557 -0.000675 +In 16.10029 10.2491 4.39541 0.000527 -8.6e-5 -0.000309 +In 16.09402 4.39312 10.2424 0.000208 -0.000728 0.000828 +In 10.2491 16.10029 4.39541 -8.6e-5 0.000527 -0.000309 +In 10.24307 4.37883 16.10947 -1.9e-5 0.002557 -0.000675 +In 4.39312 16.09402 10.2424 -0.000728 0.000208 0.000828 +In 4.37883 10.24307 16.10947 0.002557 -1.9e-5 -0.000675 +In 13.17817 10.25344 1.46074 -0.000769 -0.001596 -0.000104 +In 10.25344 13.17817 1.46074 -0.001596 -0.000769 -0.000104 +In 13.16816 1.46725 10.2424 0.000728 -0.000208 0.000828 +In 10.24517 1.46106 13.16933 0.000523 0.000657 -0.000277 +In 1.46725 13.16816 10.2424 -0.000208 0.000728 0.000828 +In 1.46106 10.24517 13.16933 0.000657 0.000523 -0.000277 +In 7.30783 4.38311 1.46074 0.001596 0.000769 -0.000104 +In 7.31218 1.46099 4.39541 8.6e-5 -0.000527 -0.000309 +In 4.38311 7.30783 1.46074 0.000769 0.001596 -0.000104 +In 4.39237 1.45941 7.31182 0.000709 -0.000381 0.000727 +In 1.46099 7.31218 4.39541 -0.000527 8.6e-5 -0.000309 +In 1.45941 4.39237 7.31182 -0.000381 0.000709 0.000727 +In 16.11172 13.1782 13.17576 -0.003066 0.000424 0.001031 +In 13.1782 16.11172 13.17576 0.000424 -0.003066 0.001031 +In 13.18566 13.18566 16.10403 -0.002789 -0.002789 -0.001758 +In 16.09595 4.38543 4.39008 -0.000949 0.001333 0.000507 +In 4.38543 16.09595 4.39008 0.001333 -0.000949 0.000507 +In 4.37561 4.37561 16.10403 0.002789 0.002789 -0.001758 +In 13.17857 4.3827 1.45247 -0.001002 0.001002 0.004229 +In 13.17584 1.46533 4.39008 -0.001333 0.000949 0.000507 +In 4.3827 13.17857 1.45247 0.001002 -0.001002 0.004229 +In 1.46533 13.17584 4.39008 0.000949 -0.001333 0.000507 +In 4.38308 1.44955 13.17576 -0.000424 0.003066 0.001031 +In 1.44955 4.38308 13.17576 0.003066 -0.000424 0.001031 +In 16.11956 16.11956 10.24693 -0.001059 -0.001059 0.005414 +In 16.10639 10.25195 16.10251 -0.00135 0.001369 -0.000582 +In 10.25195 16.10639 16.10251 0.001369 -0.00135 -0.000582 +In 16.11896 7.31113 1.45074 -0.001466 -0.001177 0.001709 +In 16.0934 1.46787 7.31352 3.0e-6 -3.0e-6 0.001008 +In 7.31113 16.11896 1.45074 -0.001177 -0.001466 0.001709 +In 1.46787 16.0934 7.31352 -3.0e-6 3.0e-6 0.001008 +In 7.30932 1.45488 16.10251 -0.001369 0.00135 -0.000582 +In 1.45488 7.30932 16.10251 0.00135 -0.001369 -0.000582 +In 10.25015 1.44231 1.45074 0.001177 0.001466 0.001709 +In 1.44231 10.25015 1.45074 0.001466 0.001177 0.001709 +In 1.44171 1.44171 10.24693 0.001059 0.001059 0.005414 +In 16.09949 16.09949 4.3925 0.000248 0.000248 -0.00155 +In 16.09776 4.38558 16.09718 0.000674 -0.000689 0.001662 +In 16.10115 13.17703 1.46934 0.000313 -0.000317 -0.001547 +In 4.38558 16.09776 16.09718 -0.000689 0.000674 0.001662 +In 13.17703 16.10115 1.46934 -0.000317 0.000313 -0.001547 +In 16.09601 1.46527 13.17205 0.00157 -0.00157 0.002312 +In 13.17569 1.46352 16.09718 0.000689 -0.000674 0.001662 +In 1.46527 16.09601 13.17205 -0.00157 0.00157 0.002312 +In 1.46352 13.17569 16.09718 -0.000674 0.000689 0.001662 +In 4.38424 1.46012 1.46934 0.000317 -0.000313 -0.001547 +In 1.46012 4.38424 1.46934 -0.000313 0.000317 -0.001547 +In 1.46179 1.46179 4.3925 -0.000248 -0.000248 -0.00155 +In 16.10144 16.10144 16.09957 -0.00028 -0.00028 0.001044 +In 16.0993 1.46198 1.46468 -0.000374 0.000374 -0.00014 +In 1.46198 16.0993 1.46468 0.000374 -0.000374 -0.00014 +In 1.45984 1.45984 16.09957 0.00028 0.00028 0.001044 +P 9.5446 9.5446 8.2729 0.02445 0.02445 0.016288 +P 8.01668 8.01668 8.2729 -0.02445 -0.02445 0.016288 +P 11.79651 11.79651 8.8334 -0.001469 -0.001469 -0.010393 +P 11.74616 8.7654 11.78722 -0.004086 0.002473 -0.00785 +P 8.7654 11.74616 11.78722 0.002473 -0.004086 -0.00785 +P 11.77482 8.78037 5.78127 -0.00104 0.002044 0.004075 +P 11.70406 5.85721 8.80498 -0.005136 0.005136 -0.009314 +P 8.78037 11.77482 5.78127 0.002044 -0.00104 0.004075 +P 8.79587 5.81511 11.78722 -0.002473 0.004086 -0.00785 +P 5.85721 11.70406 8.80498 0.005136 -0.005136 -0.009314 +P 5.81511 8.79587 11.78722 0.004086 -0.002473 -0.00785 +P 8.78091 5.78646 5.78127 -0.002044 0.00104 0.004075 +P 5.78646 8.78091 5.78127 0.00104 -0.002044 0.004075 +P 5.76477 5.76477 8.8334 0.001469 0.001469 -0.010393 +P 14.63287 8.7896 8.77994 0.000803 -0.000533 0.001956 +P 8.7896 14.63287 8.77994 -0.000533 0.000803 0.001956 +P 8.78064 8.78064 14.66925 0.0 -0.0 -0.00241 +P 8.78064 8.78064 2.91713 0.0 -0.0 0.002839 +P 8.77168 2.92841 8.77994 0.000533 -0.000803 0.001956 +P 2.92841 8.77168 8.77994 -0.000803 0.000533 0.001956 +P 14.64797 11.71949 11.71772 0.000228 -0.001081 0.000703 +P 11.71949 14.64797 11.71772 -0.001081 0.000228 0.000703 +P 11.7183 11.7183 14.65149 -0.001952 -0.001952 -0.000116 +P 14.62859 11.7031 5.85949 0.002476 0.002448 -0.000743 +P 11.7031 14.62859 5.85949 0.002448 0.002476 -0.000743 +P 14.62951 5.85762 11.70613 0.001204 -0.001463 0.001917 +P 11.71959 5.84168 14.65948 -0.000817 0.000817 -0.002697 +P 5.85762 14.62951 11.70613 -0.001463 0.001204 0.001917 +P 5.84168 11.71959 14.65948 0.000817 -0.000817 -0.002697 +P 14.63401 5.85462 5.84697 0.00074 -0.000121 0.000761 +P 11.71168 11.71168 2.92545 0.001386 0.001386 -0.001329 +P 11.70365 2.93176 11.70613 0.001463 -0.001204 0.001917 +P 5.85462 14.63401 5.84697 -0.000121 0.00074 0.000761 +P 5.84297 5.84297 14.65149 0.001952 0.001952 -0.000116 +P 2.93176 11.70365 11.70613 -0.001204 0.001463 0.001917 +P 11.71909 5.84219 2.91073 -0.001216 0.001216 0.00306 +P 11.70665 2.92726 5.84697 0.000121 -0.00074 0.000761 +P 5.84219 11.71909 2.91073 0.001216 -0.001216 0.00306 +P 2.92726 11.70665 5.84697 -0.00074 0.000121 0.000761 +P 5.84179 2.91331 11.71772 0.001081 -0.000228 0.000703 +P 2.91331 5.84179 11.71772 -0.000228 0.001081 0.000703 +P 5.8496 5.8496 2.92545 -0.001386 -0.001386 -0.001329 +P 5.85818 2.93268 5.85949 -0.002448 -0.002476 -0.000743 +P 2.93268 5.85818 5.85949 -0.002476 -0.002448 -0.000743 +P 14.67987 14.67987 8.76542 -0.002267 -0.002267 -0.000645 +P 14.65534 8.77694 14.65236 -0.003274 0.000258 -0.002063 +P 8.77694 14.65534 14.65236 0.000258 -0.003274 -0.002063 +P 14.67142 8.79257 2.89327 -0.002829 -0.000289 0.003058 +P 14.62914 2.93214 8.77738 -0.000433 0.000433 0.000127 +P 8.79257 14.67142 2.89327 -0.000289 -0.002829 0.003058 +P 8.78433 2.90594 14.65236 -0.000258 0.003274 -0.002063 +P 2.93214 14.62914 8.77738 0.000433 -0.000433 0.000127 +P 2.90594 8.78433 14.65236 0.003274 -0.000258 -0.002063 +P 8.76871 2.88986 2.89327 0.000289 0.002829 0.003058 +P 2.88986 8.76871 2.89327 0.002829 0.000289 0.003058 +P 2.8814 2.8814 8.76542 0.002267 0.002267 -0.000645 +P 0.00339 11.70641 8.77852 -0.001086 0.000862 0.001626 +P 0.0 8.78064 11.70548 0.0 -0.0 0.002262 +P 11.70641 0.00339 8.77852 0.000862 -0.001086 0.001626 +P 8.78064 0.0 11.70548 0.0 -0.0 0.002262 +P 11.71506 8.78172 0.00603 -0.001643 -0.000844 0.000377 +P 8.78172 11.71506 0.00603 -0.000844 -0.001643 0.000377 +P 0.0 8.78064 5.85644 0.0 -0.0 6.9e-5 +P 17.55789 5.85487 8.77852 0.001086 -0.000862 0.001626 +P 8.78064 0.0 5.85644 0.0 -0.0 6.9e-5 +P 5.85487 17.55789 8.77852 -0.000862 0.001086 0.001626 +P 8.77956 5.84622 0.00603 0.000844 0.001643 0.000377 +P 5.84622 8.77956 0.00603 0.001643 0.000844 0.000377 +P 14.64259 14.64259 14.63151 -0.00084 -0.00084 0.001516 +P 14.63595 14.63595 2.93194 -8.1e-5 -8.1e-5 -0.001456 +P 14.63391 2.92736 14.63311 0.000201 -0.000201 0.000595 +P 2.92736 14.63391 14.63311 -0.000201 0.000201 0.000595 +P 14.6357 2.92558 2.92422 0.000173 -0.000173 0.000453 +P 2.92558 14.6357 2.92422 -0.000173 0.000173 0.000453 +P 2.91868 2.91868 14.63151 0.00084 0.00084 0.001516 +P 2.92532 2.92532 2.93194 8.1e-5 8.1e-5 -0.001456 +P 0.00735 14.63727 11.70422 -0.000567 -0.000421 0.00197 +P 0.00602 11.71129 14.63585 -0.000241 0.000441 -0.000341 +P 14.63727 0.00735 11.70422 -0.000421 -0.000567 0.00197 +P 14.64311 11.71625 0.00074 -0.000919 -0.000364 -0.000532 +P 11.71129 0.00602 14.63585 0.000441 -0.000241 -0.000341 +P 11.71625 14.64311 0.00074 -0.000364 -0.000919 -0.000532 +P 0.00211 14.63477 5.85087 -0.000143 7.8e-5 0.00015 +P 14.63477 0.00211 5.85087 7.8e-5 -0.000143 0.00015 +P 17.55526 5.84999 14.63585 0.000241 -0.000441 -0.000341 +P 14.64458 5.84956 0.0012 -0.002069 -0.000137 0.000359 +P 17.56122 11.71235 2.9312 0.000456 0.000982 -0.00124 +P 5.84999 17.55526 14.63585 -0.000441 0.000241 -0.000341 +P 5.84956 14.64458 0.0012 -0.000137 -0.002069 0.000359 +P 11.71235 17.56122 2.9312 0.000982 0.000456 -0.00124 +P 17.55393 2.924 11.70422 0.000567 0.000421 0.00197 +P 11.71172 2.9167 0.0012 0.000137 0.002069 0.000359 +P 5.0e-5 5.84893 2.9312 -0.000456 -0.000982 -0.00124 +P 2.924 17.55393 11.70422 0.000421 0.000567 0.00197 +P 17.55916 2.9265 5.85087 0.000143 -7.8e-5 0.00015 +P 2.9167 11.71172 0.0012 0.002069 0.000137 0.000359 +P 5.84893 5.0e-5 2.9312 -0.000982 -0.000456 -0.00124 +P 2.9265 17.55916 5.85087 -7.8e-5 0.000143 0.00015 +P 5.84502 2.91817 0.00074 0.000364 0.000919 -0.000532 +P 2.91817 5.84502 0.00074 0.000919 0.000364 -0.000532 +P 0.0 0.0 8.76606 0.0 -0.0 0.003335 +P 0.0 8.78064 17.55071 0.0 -0.0 0.000459 +P 8.78064 0.0 17.55071 0.0 -0.0 0.000459 +P 0.0 0.0 14.63172 0.0 -0.0 0.001755 +P 0.00085 14.63677 0.0009 -0.000115 0.000717 -6.8e-5 +P 14.63677 0.00085 0.0009 0.000717 -0.000115 -6.8e-5 +P 0.0 0.0 2.9281 0.0 -0.0 -0.001603 +P 17.56043 2.9245 0.0009 0.000115 -0.000717 -6.8e-5 +P 2.9245 17.56043 0.0009 -0.000717 0.000115 -6.8e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65181545 stress="-6.80922 0.84905 0.0 0.84905 -6.80922 0.0 0.0 0.0 -6.20423" pbc="T T T" +In 10.38481 10.38481 10.44002 0.021505 0.021505 -0.026832 +In 10.35081 7.21047 7.16555 -0.014659 0.014659 4.0e-5 +In 7.21047 10.35081 7.16555 0.014659 -0.014659 4.0e-5 +In 7.17646 7.17646 10.44002 -0.021505 -0.021505 -0.026832 +In 13.15009 10.25846 7.33961 0.002988 -0.00085 -0.003478 +In 13.17436 7.3403 10.24993 -0.000286 -0.005444 0.000754 +In 10.25846 13.15009 7.33961 -0.00085 0.002988 -0.003478 +In 10.24827 7.313 13.22651 -0.000851 0.000851 -0.002793 +In 7.3403 13.17436 10.24993 -0.005444 -0.000286 0.000754 +In 7.313 10.24827 13.22651 0.000851 -0.000851 -0.002793 +In 10.24224 10.24224 4.38086 0.002694 0.002694 0.001163 +In 10.22097 4.38692 10.24993 0.005444 0.000286 0.000754 +In 4.38692 10.22097 10.24993 0.000286 0.005444 0.000754 +In 7.31904 7.31904 4.38086 -0.002694 -0.002694 0.001163 +In 7.30282 4.41119 7.33961 0.00085 -0.002988 -0.003478 +In 4.41119 7.30282 7.33961 -0.002988 0.00085 -0.003478 +In 13.24943 13.24943 10.25646 -0.002755 -0.002755 0.005486 +In 13.20743 10.25997 13.21145 -0.002429 0.004201 -0.00335 +In 10.25997 13.20743 13.21145 0.004201 -0.002429 -0.00335 +In 13.22092 7.31466 4.32892 -0.001925 -0.003847 0.003605 +In 13.16577 4.3955 7.31356 -0.000936 0.000936 -0.002828 +In 7.31466 13.22092 4.32892 -0.003847 -0.001925 0.003605 +In 4.3955 13.16577 7.31356 0.000936 -0.000936 -0.002828 +In 7.30131 4.35385 13.21145 -0.004201 0.002429 -0.00335 +In 4.35385 7.30131 13.21145 0.002429 -0.004201 -0.00335 +In 10.24661 4.34036 4.32892 0.003847 0.001925 0.003605 +In 4.34036 10.24661 4.32892 0.001925 0.003847 0.003605 +In 4.31185 4.31185 10.25646 0.002755 0.002755 0.005486 +In 16.09877 10.25058 10.24701 -0.00076 -0.000562 1.9e-5 +In 10.25058 16.09877 10.24701 -0.000562 -0.00076 1.9e-5 +In 10.25401 10.25401 16.11433 -0.001757 -0.001757 -0.001668 +In 16.09237 7.31864 7.31579 0.000569 -0.000156 0.001008 +In 13.17265 13.17265 4.39535 0.000854 0.000854 -0.00059 +In 13.17044 4.39083 13.17083 0.00049 -0.00049 9.9e-5 +In 7.31864 16.09237 7.31579 -0.000156 0.000569 0.001008 +In 7.30727 7.30727 16.11433 0.001757 0.001757 -0.001668 +In 4.39083 13.17044 13.17083 -0.00049 0.00049 9.9e-5 +In 10.24947 7.31181 1.46243 -0.000784 0.000784 0.001567 +In 7.31181 10.24947 1.46243 0.000784 -0.000784 0.001567 +In 10.24264 1.4689 7.31579 0.000156 -0.000569 0.001008 +In 7.3107 1.46251 10.24701 0.000562 0.00076 1.9e-5 +In 1.4689 10.24264 7.31579 -0.000569 0.000156 0.001008 +In 1.46251 7.3107 10.24701 0.00076 0.000562 1.9e-5 +In 4.38862 4.38862 4.39535 -0.000854 -0.000854 -0.00059 +In 16.10186 13.1689 7.31182 0.000466 -0.000582 0.000579 +In 13.1689 16.10186 7.31182 -0.000582 0.000466 0.000579 +In 16.10021 7.31611 13.16933 -0.000548 -0.00042 -4.0e-6 +In 13.18244 7.3182 16.10947 -0.002384 5.1e-5 -0.000499 +In 7.31611 16.10021 13.16933 -0.00042 -0.000548 -4.0e-6 +In 7.3182 13.18244 16.10947 5.1e-5 -0.002384 -0.000499 +In 16.10029 10.2491 4.39541 0.000609 2.1e-5 -0.000289 +In 16.09402 4.39312 10.24241 0.000267 -0.000747 0.000639 +In 10.2491 16.10029 4.39541 2.1e-5 0.000609 -0.000289 +In 10.24307 4.37883 16.10947 -5.1e-5 0.002384 -0.000499 +In 4.39312 16.09402 10.24241 -0.000747 0.000267 0.000639 +In 4.37883 10.24307 16.10947 0.002384 -5.1e-5 -0.000499 +In 13.17816 10.25344 1.46073 -0.000709 -0.00145 -1.5e-5 +In 10.25344 13.17816 1.46073 -0.00145 -0.000709 -1.5e-5 +In 13.16816 1.46725 10.24241 0.000747 -0.000267 0.000639 +In 10.24517 1.46106 13.16933 0.00042 0.000548 -4.0e-6 +In 1.46725 13.16816 10.24241 -0.000267 0.000747 0.000639 +In 1.46106 10.24517 13.16933 0.000548 0.00042 -4.0e-6 +In 7.30784 4.38311 1.46073 0.00145 0.000709 -1.5e-5 +In 7.31218 1.46099 4.39541 -2.1e-5 -0.000609 -0.000289 +In 4.38311 7.30784 1.46073 0.000709 0.00145 -1.5e-5 +In 4.39237 1.45941 7.31182 0.000582 -0.000466 0.000579 +In 1.46099 7.31218 4.39541 -0.000609 -2.1e-5 -0.000289 +In 1.45941 4.39237 7.31182 -0.000466 0.000582 0.000579 +In 16.11171 13.1782 13.17576 -0.002731 0.000367 0.001071 +In 13.1782 16.11171 13.17576 0.000367 -0.002731 0.001071 +In 13.18565 13.18565 16.10402 -0.002609 -0.002609 -0.001463 +In 16.09594 4.38544 4.39008 -0.000773 0.001144 0.000527 +In 4.38544 16.09594 4.39008 0.001144 -0.000773 0.000527 +In 4.37562 4.37562 16.10402 0.002609 0.002609 -0.001463 +In 13.17857 4.3827 1.45248 -0.001028 0.001028 0.004126 +In 13.17583 1.46533 4.39008 -0.001144 0.000773 0.000527 +In 4.3827 13.17857 1.45248 0.001028 -0.001028 0.004126 +In 1.46533 13.17583 4.39008 0.000773 -0.001144 0.000527 +In 4.38307 1.44956 13.17576 -0.000367 0.002731 0.001071 +In 1.44956 4.38307 13.17576 0.002731 -0.000367 0.001071 +In 16.11956 16.11956 10.24696 -0.00123 -0.00123 0.004815 +In 16.10639 10.25196 16.10251 -0.001219 0.000914 -0.000469 +In 10.25196 16.10639 16.10251 0.000914 -0.001219 -0.000469 +In 16.11896 7.31112 1.45074 -0.001482 -0.000823 0.001677 +In 16.0934 1.46788 7.31352 0.000167 -0.000167 0.000804 +In 7.31112 16.11896 1.45074 -0.000823 -0.001482 0.001677 +In 1.46788 16.0934 7.31352 -0.000167 0.000167 0.000804 +In 7.30931 1.45489 16.10251 -0.000914 0.001219 -0.000469 +In 1.45489 7.30931 16.10251 0.001219 -0.000914 -0.000469 +In 10.25016 1.44231 1.45074 0.000823 0.001482 0.001677 +In 1.44231 10.25016 1.45074 0.001482 0.000823 0.001677 +In 1.44171 1.44171 10.24696 0.00123 0.00123 0.004815 +In 16.09949 16.09949 4.39249 0.000208 0.000208 -0.001417 +In 16.09776 4.38558 16.09718 0.000583 -0.00056 0.001656 +In 16.10116 13.17703 1.46933 0.000248 -0.000234 -0.001391 +In 4.38558 16.09776 16.09718 -0.00056 0.000583 0.001656 +In 13.17703 16.10116 1.46933 -0.000234 0.000248 -0.001391 +In 16.09601 1.46526 13.17205 0.001442 -0.001442 0.002165 +In 13.1757 1.46351 16.09718 0.00056 -0.000583 0.001656 +In 1.46526 16.09601 13.17205 -0.001442 0.001442 0.002165 +In 1.46351 13.1757 16.09718 -0.000583 0.00056 0.001656 +In 4.38425 1.46012 1.46933 0.000234 -0.000248 -0.001391 +In 1.46012 4.38425 1.46933 -0.000248 0.000234 -0.001391 +In 1.46179 1.46179 4.39249 -0.000208 -0.000208 -0.001417 +In 16.10144 16.10144 16.09957 -0.000243 -0.000243 0.001036 +In 16.09929 1.46198 1.46468 -0.000285 0.000285 -3.2e-5 +In 1.46198 16.09929 1.46468 0.000285 -0.000285 -3.2e-5 +In 1.45984 1.45984 16.09957 0.000243 0.000243 0.001036 +P 9.54447 9.54447 8.27283 0.027947 0.027947 0.018266 +P 8.0168 8.0168 8.27283 -0.027947 -0.027947 0.018266 +P 11.79647 11.79647 8.83335 -0.000735 -0.000735 -0.009684 +P 11.74614 8.76541 11.78719 -0.00386 0.002414 -0.007573 +P 8.76541 11.74614 11.78719 0.002414 -0.00386 -0.007573 +P 11.77481 8.78039 5.78129 -0.000852 0.00169 0.003745 +P 11.70407 5.85721 8.80497 -0.005372 0.005372 -0.00926 +P 8.78039 11.77481 5.78129 0.00169 -0.000852 0.003745 +P 8.79586 5.81513 11.78719 -0.002414 0.00386 -0.007573 +P 5.85721 11.70407 8.80497 0.005372 -0.005372 -0.00926 +P 5.81513 8.79586 11.78719 0.00386 -0.002414 -0.007573 +P 8.78089 5.78647 5.78129 -0.00169 0.000852 0.003745 +P 5.78647 8.78089 5.78129 0.000852 -0.00169 0.003745 +P 5.76481 5.76481 8.83335 0.000735 0.000735 -0.009684 +P 14.63288 8.7896 8.77995 0.000652 -0.000542 0.00199 +P 8.7896 14.63288 8.77995 -0.000542 0.000652 0.00199 +P 8.78064 8.78064 14.66925 0.0 0.0 -0.002458 +P 8.78064 8.78064 2.91713 0.0 0.0 0.00287 +P 8.77168 2.9284 8.77995 0.000542 -0.000652 0.00199 +P 2.9284 8.77168 8.77995 -0.000652 0.000542 0.00199 +P 14.64796 11.71949 11.71772 0.000336 -0.001052 0.000783 +P 11.71949 14.64796 11.71772 -0.001052 0.000336 0.000783 +P 11.7183 11.7183 14.65149 -0.001918 -0.001918 -0.000149 +P 14.6286 11.70311 5.85949 0.002391 0.002359 -0.000712 +P 11.70311 14.6286 5.85949 0.002359 0.002391 -0.000712 +P 14.62952 5.85762 11.70613 0.001184 -0.001513 0.001955 +P 11.71959 5.84168 14.65948 -0.000803 0.000803 -0.002732 +P 5.85762 14.62952 11.70613 -0.001513 0.001184 0.001955 +P 5.84168 11.71959 14.65948 0.000803 -0.000803 -0.002732 +P 14.63401 5.85462 5.84697 0.000789 -0.000177 0.00085 +P 11.71168 11.71168 2.92545 0.001362 0.001362 -0.001355 +P 11.70365 2.93176 11.70613 0.001513 -0.001184 0.001955 +P 5.85462 14.63401 5.84697 -0.000177 0.000789 0.00085 +P 5.84298 5.84298 14.65149 0.001918 0.001918 -0.000149 +P 2.93176 11.70365 11.70613 -0.001184 0.001513 0.001955 +P 11.71909 5.84219 2.91075 -0.001194 0.001194 0.002864 +P 11.70665 2.92726 5.84697 0.000177 -0.000789 0.00085 +P 5.84219 11.71909 2.91075 0.001194 -0.001194 0.002864 +P 2.92726 11.70665 5.84697 -0.000789 0.000177 0.00085 +P 5.84179 2.91332 11.71772 0.001052 -0.000336 0.000783 +P 2.91332 5.84179 11.71772 -0.000336 0.001052 0.000783 +P 5.84959 5.84959 2.92545 -0.001362 -0.001362 -0.001355 +P 5.85817 2.93267 5.85949 -0.002359 -0.002391 -0.000712 +P 2.93267 5.85817 5.85949 -0.002391 -0.002359 -0.000712 +P 14.67986 14.67986 8.7654 -0.002191 -0.002191 -0.000289 +P 14.65534 8.77694 14.65237 -0.003344 0.000396 -0.002159 +P 8.77694 14.65534 14.65237 0.000396 -0.003344 -0.002159 +P 14.67141 8.79257 2.89328 -0.002784 -0.00043 0.00299 +P 14.62914 2.93213 8.77737 -0.000519 0.000519 0.000189 +P 8.79257 14.67141 2.89328 -0.00043 -0.002784 0.00299 +P 8.78434 2.90594 14.65237 -0.000396 0.003344 -0.002159 +P 2.93213 14.62914 8.77737 0.000519 -0.000519 0.000189 +P 2.90594 8.78434 14.65237 0.003344 -0.000396 -0.002159 +P 8.7687 2.88987 2.89328 0.00043 0.002784 0.00299 +P 2.88987 8.7687 2.89328 0.002784 0.00043 0.00299 +P 2.88141 2.88141 8.7654 0.002191 0.002191 -0.000289 +P 0.00338 11.70641 8.77852 -0.001056 0.00086 0.001712 +P 0.0 8.78064 11.70549 0.0 0.0 0.002208 +P 11.70641 0.00338 8.77852 0.00086 -0.001056 0.001712 +P 8.78064 0.0 11.70549 0.0 0.0 0.002208 +P 11.71505 8.78171 0.00604 -0.00165 -0.000811 0.000285 +P 8.78171 11.71505 0.00604 -0.000811 -0.00165 0.000285 +P 0.0 8.78064 5.85644 0.0 0.0 0.000107 +P 17.55789 5.85487 8.77852 0.001056 -0.00086 0.001712 +P 8.78064 0.0 5.85644 0.0 0.0 0.000107 +P 5.85487 17.55789 8.77852 -0.00086 0.001056 0.001712 +P 8.77956 5.84622 0.00604 0.000811 0.00165 0.000285 +P 5.84622 8.77956 0.00604 0.00165 0.000811 0.000285 +P 14.64259 14.64259 14.63151 -0.000876 -0.000876 0.001518 +P 14.63595 14.63595 2.93194 -5.1e-5 -5.1e-5 -0.001525 +P 14.63391 2.92736 14.63311 0.000219 -0.000219 0.000583 +P 2.92736 14.63391 14.63311 -0.000219 0.000219 0.000583 +P 14.6357 2.92558 2.92422 0.000165 -0.000165 0.000483 +P 2.92558 14.6357 2.92422 -0.000165 0.000165 0.000483 +P 2.91868 2.91868 14.63151 0.000876 0.000876 0.001518 +P 2.92532 2.92532 2.93194 5.1e-5 5.1e-5 -0.001525 +P 0.00734 14.63728 11.70421 -0.000528 -0.000507 0.002124 +P 0.00602 11.71128 14.63586 -0.000262 0.000524 -0.000419 +P 14.63728 0.00734 11.70421 -0.000507 -0.000528 0.002124 +P 14.64311 11.71625 0.00074 -0.000997 -0.00033 -0.000564 +P 11.71128 0.00602 14.63586 0.000524 -0.000262 -0.000419 +P 11.71625 14.64311 0.00074 -0.00033 -0.000997 -0.000564 +P 0.00211 14.63478 5.85087 -0.000101 1.1e-5 0.000156 +P 14.63478 0.00211 5.85087 1.1e-5 -0.000101 0.000156 +P 17.55526 5.84999 14.63586 0.000262 -0.000524 -0.000419 +P 14.64458 5.84956 0.00121 -0.002124 -0.000188 0.000334 +P 17.56122 11.71235 2.93119 0.000425 0.000983 -0.001166 +P 5.84999 17.55526 14.63586 -0.000524 0.000262 -0.000419 +P 5.84956 14.64458 0.00121 -0.000188 -0.002124 0.000334 +P 11.71235 17.56122 2.93119 0.000983 0.000425 -0.001166 +P 17.55393 2.924 11.70421 0.000528 0.000507 0.002124 +P 11.71172 2.9167 0.00121 0.000188 0.002124 0.000334 +P 5.0e-5 5.84892 2.93119 -0.000425 -0.000983 -0.001166 +P 2.924 17.55393 11.70421 0.000507 0.000528 0.002124 +P 17.55916 2.9265 5.85087 0.000101 -1.1e-5 0.000156 +P 2.9167 11.71172 0.00121 0.002124 0.000188 0.000334 +P 5.84892 5.0e-5 2.93119 -0.000983 -0.000425 -0.001166 +P 2.9265 17.55916 5.85087 -1.1e-5 0.000101 0.000156 +P 5.84503 2.91816 0.00074 0.00033 0.000997 -0.000564 +P 2.91816 5.84503 0.00074 0.000997 0.00033 -0.000564 +P 0.0 0.0 8.76606 0.0 0.0 0.00354 +P 0.0 8.78064 17.55071 0.0 0.0 0.000449 +P 8.78064 0.0 17.55071 0.0 0.0 0.000449 +P 0.0 0.0 14.63172 0.0 0.0 0.001822 +P 0.00085 14.63677 0.0009 -0.000129 0.000736 -7.8e-5 +P 14.63677 0.00085 0.0009 0.000736 -0.000129 -7.8e-5 +P 0.0 0.0 2.9281 0.0 0.0 -0.001638 +P 17.56043 2.9245 0.0009 0.000129 -0.000736 -7.8e-5 +P 2.9245 17.56043 0.0009 -0.000736 0.000129 -7.8e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65222477 stress="-6.81468 0.84651 0.0 0.84651 -6.81468 0.0 0.0 0.0 -6.19674" pbc="T T T" +In 10.38628 10.38628 10.43889 0.015351 0.015351 -0.013007 +In 10.34969 7.21159 7.16567 -0.011579 0.011579 0.002489 +In 7.21159 10.34969 7.16567 0.011579 -0.011579 0.002489 +In 7.17499 7.17499 10.43889 -0.015351 -0.015351 -0.013007 +In 13.1502 10.25843 7.33942 0.005775 -0.001961 -0.003784 +In 13.17434 7.33996 10.25003 -0.001316 -0.004548 -0.000751 +In 10.25843 13.1502 7.33942 -0.001961 0.005775 -0.003784 +In 10.24824 7.31304 13.22637 -0.001758 0.001758 -0.00533 +In 7.33996 13.17434 10.25003 -0.004548 -0.001316 -0.000751 +In 7.31304 10.24824 13.22637 0.001758 -0.001758 -0.00533 +In 10.24239 10.24239 4.38094 0.002775 0.002775 0.000628 +In 10.22132 4.38694 10.25003 0.004548 0.001316 -0.000751 +In 4.38694 10.22132 10.25003 0.001316 0.004548 -0.000751 +In 7.31888 7.31888 4.38094 -0.002775 -0.002775 0.000628 +In 7.30285 4.41108 7.33942 0.001961 -0.005775 -0.003784 +In 4.41108 7.30285 7.33942 -0.005775 0.001961 -0.003784 +In 13.24939 13.24939 10.25704 -0.004913 -0.004913 -0.001688 +In 13.20729 10.26032 13.21123 -0.003336 -0.001057 -0.003221 +In 10.26032 13.20729 13.21123 -0.001057 -0.003336 -0.003221 +In 13.22086 7.31431 4.32906 -0.003175 0.000326 0.005491 +In 13.1657 4.39558 7.3134 -0.001004 0.001004 -0.001313 +In 7.31431 13.22086 4.32906 0.000326 -0.003175 0.005491 +In 4.39558 13.1657 7.3134 0.001004 -0.001004 -0.001313 +In 7.30095 4.35399 13.21123 0.001057 0.003336 -0.003221 +In 4.35399 7.30095 13.21123 0.003336 0.001057 -0.003221 +In 10.24697 4.34041 4.32906 -0.000326 0.003175 0.005491 +In 4.34041 10.24697 4.32906 0.003175 -0.000326 0.005491 +In 4.31188 4.31188 10.25704 0.004913 0.004913 -0.001688 +In 16.09869 10.25056 10.24702 0.00034 -0.001166 0.00023 +In 10.25056 16.09869 10.24702 -0.001166 0.00034 0.00023 +In 10.25391 10.25391 16.11418 -0.002145 -0.002145 -0.000235 +In 16.09239 7.31862 7.31586 0.000963 2.2e-5 0.001276 +In 13.1727 13.1727 4.39531 0.000878 0.000878 -0.000605 +In 13.17047 4.39081 13.17083 0.000705 -0.000705 0.000714 +In 7.31862 16.09239 7.31586 2.2e-5 0.000963 0.001276 +In 7.30736 7.30736 16.11418 0.002145 0.002145 -0.000235 +In 4.39081 13.17047 13.17083 -0.000705 0.000705 0.000714 +In 10.24942 7.31185 1.46249 -0.001025 0.001025 0.002459 +In 7.31185 10.24942 1.46249 0.001025 -0.001025 0.002459 +In 10.24265 1.46888 7.31586 -2.2e-5 -0.000963 0.001276 +In 7.31072 1.46258 10.24702 0.001166 -0.00034 0.00023 +In 1.46888 10.24265 7.31586 -0.000963 -2.2e-5 0.001276 +In 1.46258 7.31072 10.24702 -0.00034 0.001166 0.00023 +In 4.38857 4.38857 4.39531 -0.000878 -0.000878 -0.000605 +In 16.10188 13.16886 7.31187 0.000861 0.000422 0.000537 +In 13.16886 16.10188 7.31187 0.000422 0.000861 0.000537 +In 16.10017 7.31607 13.1693 -0.000543 0.000102 0.001182 +In 13.18229 7.3182 16.10941 -0.001735 0.000183 -0.000374 +In 7.31607 16.10017 13.1693 0.000102 -0.000543 0.001182 +In 7.3182 13.18229 16.10941 0.000183 -0.001735 -0.000374 +In 16.10032 10.24908 4.39539 0.000744 0.000264 -0.000585 +In 16.09403 4.39308 10.24247 0.000346 -0.001048 0.000344 +In 10.24908 16.10032 4.39539 0.000264 0.000744 -0.000585 +In 10.24307 4.37899 16.10941 -0.000183 0.001735 -0.000374 +In 4.39308 16.09403 10.24247 -0.001048 0.000346 0.000344 +In 4.37899 10.24307 16.10941 0.001735 -0.000183 -0.000374 +In 13.17812 10.25334 1.46072 -0.000478 -0.001162 0.000102 +In 10.25334 13.17812 1.46072 -0.001162 -0.000478 0.000102 +In 13.1682 1.46724 10.24247 0.001048 -0.000346 0.000344 +In 10.2452 1.4611 13.1693 -0.000102 0.000543 0.001182 +In 1.46724 13.1682 10.24247 -0.000346 0.001048 0.000344 +In 1.4611 10.2452 13.1693 0.000543 -0.000102 0.001182 +In 7.30794 4.38316 1.46072 0.001162 0.000478 0.000102 +In 7.31219 1.46096 4.39539 -0.000264 -0.000744 -0.000585 +In 4.38316 7.30794 1.46072 0.000478 0.001162 0.000102 +In 4.39242 1.4594 7.31187 -0.000422 -0.000861 0.000537 +In 1.46096 7.31219 4.39539 -0.000744 -0.000264 -0.000585 +In 1.4594 4.39242 7.31187 -0.000861 -0.000422 0.000537 +In 16.11151 13.17823 13.17582 -0.001214 0.000134 0.001383 +In 13.17823 16.11151 13.17582 0.000134 -0.001214 0.001383 +In 13.18548 13.18548 16.10389 -0.002144 -0.002144 -0.000191 +In 16.09587 4.38553 4.39011 0.000178 0.00022 0.000621 +In 4.38553 16.09587 4.39011 0.00022 0.000178 0.000621 +In 4.37579 4.37579 16.10389 0.002144 0.002144 -0.000191 +In 13.17852 4.38276 1.45274 -0.001045 0.001045 0.003107 +In 13.17574 1.4654 4.39011 -0.00022 -0.000178 0.000621 +In 4.38276 13.17852 1.45274 0.001045 -0.001045 0.003107 +In 1.4654 13.17574 4.39011 -0.000178 -0.00022 0.000621 +In 4.38304 1.44977 13.17582 -0.000134 0.001214 0.001383 +In 1.44977 4.38304 13.17582 0.001214 -0.000134 0.001383 +In 16.11951 16.11951 10.24738 -0.001798 -0.001798 0.000752 +In 16.10631 10.25206 16.10247 -0.001061 -0.000832 -0.000644 +In 10.25206 16.10631 16.10247 -0.000832 -0.001061 -0.000644 +In 16.11888 7.31101 1.45083 -0.001901 0.000957 0.001257 +In 16.09339 1.46788 7.31359 0.00068 -0.00068 0.000882 +In 7.31101 16.11888 1.45083 0.000957 -0.001901 0.001257 +In 1.46788 16.09339 7.31359 -0.00068 0.00068 0.000882 +In 7.30922 1.45497 16.10247 0.000832 0.001061 -0.000644 +In 1.45497 7.30922 16.10247 0.001061 0.000832 -0.000644 +In 10.25026 1.44239 1.45083 -0.000957 0.001901 0.001257 +In 1.44239 10.25026 1.45083 0.001901 -0.000957 0.001257 +In 1.44177 1.44177 10.24738 0.001798 0.001798 0.000752 +In 16.09951 16.09951 4.3924 -3.0e-5 -3.0e-5 -0.001012 +In 16.0978 4.38553 16.09728 2.3e-5 8.4e-5 0.001306 +In 16.10118 13.17701 1.46923 -0.000329 -7.0e-5 -0.00111 +In 4.38553 16.0978 16.09728 8.4e-5 2.3e-5 0.001306 +In 13.17701 16.10118 1.46923 -7.0e-5 -0.000329 -0.00111 +In 16.09611 1.46516 13.17219 0.000644 -0.000644 0.001662 +In 13.17574 1.46347 16.09728 -8.4e-5 -2.3e-5 0.001306 +In 1.46516 16.09611 13.17219 -0.000644 0.000644 0.001662 +In 1.46347 13.17574 16.09728 -2.3e-5 -8.4e-5 0.001306 +In 4.38427 1.46009 1.46923 7.0e-5 0.000329 -0.00111 +In 1.46009 4.38427 1.46923 0.000329 7.0e-5 -0.00111 +In 1.46177 1.46177 4.3924 3.0e-5 3.0e-5 -0.001012 +In 16.10142 16.10142 16.09962 -0.000202 -0.000202 0.000982 +In 16.09927 1.462 1.46466 -0.000239 0.000239 0.000151 +In 1.462 16.09927 1.46466 0.000239 -0.000239 0.000151 +In 1.45986 1.45986 16.09962 0.000202 0.000202 0.000982 +P 9.54509 9.54509 8.2733 0.012293 0.012293 0.012474 +P 8.01618 8.01618 8.2733 -0.012293 -0.012293 0.012474 +P 11.79619 11.79619 8.83256 0.010924 0.010924 -0.008115 +P 11.74584 8.76559 11.78665 -0.001688 0.004146 -0.005745 +P 8.76559 11.74584 11.78665 0.004146 -0.001688 -0.005745 +P 11.77469 8.78061 5.78163 0.000998 -0.001331 -0.000642 +P 11.70382 5.85746 8.80441 -0.005767 0.005767 -0.008537 +P 8.78061 11.77469 5.78163 -0.001331 0.000998 -0.000642 +P 8.79569 5.81543 11.78665 -0.004146 0.001688 -0.005745 +P 5.85746 11.70382 8.80441 0.005767 -0.005767 -0.008537 +P 5.81543 8.79569 11.78665 0.001688 -0.004146 -0.005745 +P 8.78067 5.78659 5.78163 0.001331 -0.000998 -0.000642 +P 5.78659 8.78067 5.78163 -0.000998 0.001331 -0.000642 +P 5.76508 5.76508 8.83256 -0.010924 -0.010924 -0.008115 +P 14.63297 8.78957 8.78006 -0.00102 -0.000904 0.001584 +P 8.78957 14.63297 8.78006 -0.000904 -0.00102 0.001584 +P 8.78064 8.78064 14.66912 0.0 -0.0 -0.002456 +P 8.78064 8.78064 2.9173 0.0 -0.0 0.003421 +P 8.77171 2.92831 8.78006 0.000904 0.00102 0.001584 +P 2.92831 8.77171 8.78006 0.00102 0.000904 0.001584 +P 14.64794 11.71942 11.71775 0.001283 -0.000509 0.000651 +P 11.71942 14.64794 11.71775 -0.000509 0.001283 0.000651 +P 11.71818 11.71818 14.65149 -0.001555 -0.001555 -0.000195 +P 14.62877 11.70327 5.85944 0.001326 0.001104 -0.000773 +P 11.70327 14.62877 5.85944 0.001104 0.001326 -0.000773 +P 14.62959 5.85755 11.70624 0.000944 -0.001956 0.001367 +P 11.71954 5.84174 14.65933 -0.000743 0.000743 -0.003011 +P 5.85755 14.62959 11.70624 -0.001956 0.000944 0.001367 +P 5.84174 11.71954 14.65933 0.000743 -0.000743 -0.003011 +P 14.63404 5.85463 5.84699 0.001421 -0.000452 0.001466 +P 11.71177 11.71177 2.92539 0.001006 0.001006 -0.001351 +P 11.70373 2.93168 11.70624 0.001956 -0.000944 0.001367 +P 5.85463 14.63404 5.84699 -0.000452 0.001421 0.001466 +P 5.84309 5.84309 14.65149 0.001555 0.001555 -0.000195 +P 2.93168 11.70373 11.70624 -0.000944 0.001956 0.001367 +P 11.71902 5.84226 2.91099 -0.001152 0.001152 0.000723 +P 11.70665 2.92723 5.84699 0.000452 -0.001421 0.001466 +P 5.84226 11.71902 2.91099 0.001152 -0.001152 0.000723 +P 2.92723 11.70665 5.84699 -0.001421 0.000452 0.001466 +P 5.84185 2.91333 11.71775 0.000509 -0.001283 0.000651 +P 2.91333 5.84185 11.71775 -0.001283 0.000509 0.000651 +P 5.8495 5.8495 2.92539 -0.001006 -0.001006 -0.001351 +P 5.858 2.93251 5.85944 -0.001104 -0.001326 -0.000773 +P 2.93251 5.858 5.85944 -0.001326 -0.001104 -0.000773 +P 14.6797 14.6797 8.76529 -0.001485 -0.001485 0.003203 +P 14.65515 8.77692 14.65227 -0.003235 0.001772 -0.002421 +P 8.77692 14.65515 14.65227 0.001772 -0.003235 -0.002421 +P 14.67123 8.79259 2.89349 -0.002179 -0.001691 0.002282 +P 14.62914 2.93214 8.77737 -0.001223 0.001223 2.7e-5 +P 8.79259 14.67123 2.89349 -0.001691 -0.002179 0.002282 +P 8.78436 2.90612 14.65227 -0.001772 0.003235 -0.002421 +P 2.93214 14.62914 8.77737 0.001223 -0.001223 2.7e-5 +P 2.90612 8.78436 14.65227 0.003235 -0.001772 -0.002421 +P 8.76869 2.89005 2.89349 0.001691 0.002179 0.002282 +P 2.89005 8.76869 2.89349 0.002179 0.001691 0.002282 +P 2.88157 2.88157 8.76529 0.001485 0.001485 0.003203 +P 0.00331 11.70646 8.77861 -0.00037 0.000431 0.001821 +P 0.0 8.78064 11.70565 0.0 -0.0 0.000827 +P 11.70646 0.00331 8.77861 0.000431 -0.00037 0.001821 +P 8.78064 0.0 11.70565 0.0 -0.0 0.000827 +P 11.71496 8.78165 0.00609 -0.001598 -0.000246 -0.000417 +P 8.78165 11.71496 0.00609 -0.000246 -0.001598 -0.000417 +P 0.0 8.78064 5.85644 0.0 -0.0 0.000293 +P 17.55796 5.85481 8.77861 0.00037 -0.000431 0.001821 +P 8.78064 0.0 5.85644 0.0 -0.0 0.000293 +P 5.85481 17.55796 8.77861 -0.000431 0.00037 0.001821 +P 8.77962 5.84632 0.00609 0.000246 0.001598 -0.000417 +P 5.84632 8.77962 0.00609 0.001598 0.000246 -0.000417 +P 14.64255 14.64255 14.6316 -0.001056 -0.001056 0.001857 +P 14.63594 14.63594 2.93187 0.000338 0.000338 -0.00196 +P 14.63392 2.92735 14.63316 0.000404 -0.000404 0.000639 +P 2.92735 14.63392 14.63316 -0.000404 0.000404 0.000639 +P 14.63571 2.92557 2.92425 0.000115 -0.000115 0.000811 +P 2.92557 14.63571 2.92425 -0.000115 0.000115 0.000811 +P 2.91873 2.91873 14.6316 0.001056 0.001056 0.001857 +P 2.92534 2.92534 2.93187 -0.000338 -0.000338 -0.00196 +P 0.0073 14.63728 11.7043 -3.0e-6 -0.001125 0.003085 +P 0.00601 11.71129 14.63586 -0.000324 0.001042 -0.000725 +P 14.63728 0.0073 11.7043 -0.001125 -3.0e-6 0.003085 +P 14.64308 11.71622 0.00071 -0.001583 -0.000103 -0.000496 +P 11.71129 0.00601 14.63586 0.001042 -0.000324 -0.000725 +P 11.71622 14.64308 0.00071 -0.000103 -0.001583 -0.000496 +P 0.00209 14.6348 5.85088 0.000239 -0.000342 -5.0e-5 +P 14.6348 0.00209 5.85088 -0.000342 0.000239 -5.0e-5 +P 17.55527 5.84999 14.63586 0.000324 -0.001042 -0.000725 +P 14.64447 5.84956 0.00124 -0.002243 -0.000451 0.000105 +P 17.56126 11.71241 2.9311 -6.7e-5 0.000758 -0.000295 +P 5.84999 17.55527 14.63586 -0.001042 0.000324 -0.000725 +P 5.84956 14.64447 0.00124 -0.000451 -0.002243 0.000105 +P 11.71241 17.56126 2.9311 0.000758 -6.7e-5 -0.000295 +P 17.55398 2.924 11.7043 3.0e-6 0.001125 0.003085 +P 11.71171 2.91681 0.00124 0.000451 0.002243 0.000105 +P 1.0e-5 5.84887 2.9311 6.7e-5 -0.000758 -0.000295 +P 2.924 17.55398 11.7043 0.001125 3.0e-6 0.003085 +P 17.55918 2.92648 5.85088 -0.000239 0.000342 -5.0e-5 +P 2.91681 11.71171 0.00124 0.002243 0.000451 0.000105 +P 5.84887 1.0e-5 2.9311 -0.000758 6.7e-5 -0.000295 +P 2.92648 17.55918 5.85088 0.000342 -0.000239 -5.0e-5 +P 5.84506 2.9182 0.00071 0.000103 0.001583 -0.000496 +P 2.9182 5.84506 0.00071 0.001583 0.000103 -0.000496 +P 0.0 0.0 8.76622 0.0 -0.0 0.004452 +P 0.0 8.78064 17.55075 0.0 -0.0 0.000479 +P 8.78064 0.0 17.55075 0.0 -0.0 0.000479 +P 0.0 0.0 14.63181 0.0 -0.0 0.002481 +P 0.00084 14.63681 0.0009 -0.000187 0.000719 4.5e-5 +P 14.63681 0.00084 0.0009 0.000719 -0.000187 4.5e-5 +P 0.0 0.0 2.92802 0.0 -0.0 -0.00152 +P 17.56043 2.92446 0.0009 0.000187 -0.000719 4.5e-5 +P 2.92446 17.56043 0.0009 -0.000719 0.000187 4.5e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65246519 stress="-6.82347 0.84229 0.0 0.84229 -6.82347 0.0 0.0 0.0 -6.18467" pbc="T T T" +In 10.38859 10.38859 10.43712 0.004237 0.004237 0.01017 +In 10.34793 7.21334 7.16587 -0.005921 0.005921 0.006251 +In 7.21334 10.34793 7.16587 0.005921 -0.005921 0.006251 +In 7.17269 7.17269 10.43712 -0.004237 -0.004237 0.01017 +In 13.15038 10.25838 7.33911 0.009619 -0.003645 -0.003624 +In 13.17431 7.33941 10.25018 -0.002889 -0.002405 -0.003271 +In 10.25838 13.15038 7.33911 -0.003645 0.009619 -0.003624 +In 10.24819 7.31309 13.22615 -0.00313 0.00313 -0.008833 +In 7.33941 13.17431 10.25018 -0.002405 -0.002889 -0.003271 +In 7.31309 10.24819 13.22615 0.00313 -0.00313 -0.008833 +In 10.24264 10.24264 4.38106 0.002673 0.002673 -0.000279 +In 10.22187 4.38697 10.25018 0.002405 0.002889 -0.003271 +In 4.38697 10.22187 10.25018 0.002889 0.002405 -0.003271 +In 7.31863 7.31863 4.38106 -0.002673 -0.002673 -0.000279 +In 7.30289 4.4109 7.33911 0.003645 -0.009619 -0.003624 +In 4.4109 7.30289 7.33911 -0.009619 0.003645 -0.003624 +In 13.24934 13.24934 10.25794 -0.008104 -0.008104 -0.013462 +In 13.20707 10.26089 13.21089 -0.004542 -0.009737 -0.002705 +In 10.26089 13.20707 13.21089 -0.009737 -0.004542 -0.002705 +In 13.22077 7.31376 4.32928 -0.004983 0.007284 0.008162 +In 13.16558 4.3957 7.31314 -0.000926 0.000926 0.00141 +In 7.31376 13.22077 4.32928 0.007284 -0.004983 0.008162 +In 4.3957 13.16558 7.31314 0.000926 -0.000926 0.00141 +In 7.30039 4.35421 13.21089 0.009737 0.004542 -0.002705 +In 4.35421 7.30039 13.21089 0.004542 0.009737 -0.002705 +In 10.24752 4.3405 4.32928 -0.007284 0.004983 0.008162 +In 4.3405 10.24752 4.32928 0.004983 -0.007284 0.008162 +In 4.31193 4.31193 10.25794 0.008104 0.008104 -0.013462 +In 16.09857 10.25053 10.24703 0.002433 -0.002102 0.000421 +In 10.25053 16.09857 10.24703 -0.002102 0.002433 0.000421 +In 10.25376 10.25376 16.11395 -0.002473 -0.002473 0.002447 +In 16.09243 7.3186 7.31597 0.001472 0.000469 0.001255 +In 13.17279 13.17279 4.39524 0.000779 0.000779 -0.000532 +In 13.17051 4.39077 13.17083 0.001003 -0.001003 0.001638 +In 7.3186 16.09243 7.31597 0.000469 0.001472 0.001255 +In 7.30751 7.30751 16.11395 0.002473 0.002473 0.002447 +In 4.39077 13.17051 13.17083 -0.001003 0.001003 0.001638 +In 10.24935 7.31192 1.46258 -0.001193 0.001193 0.003579 +In 7.31192 10.24935 1.46258 0.001193 -0.001193 0.003579 +In 10.24268 1.46885 7.31597 -0.000469 -0.001472 0.001255 +In 7.31075 1.4627 10.24703 0.002102 -0.002433 0.000421 +In 1.46885 10.24268 7.31597 -0.001472 -0.000469 0.001255 +In 1.4627 7.31075 10.24703 -0.002433 0.002102 0.000421 +In 4.38849 4.38849 4.39524 -0.000779 -0.000779 -0.000532 +In 16.1019 13.16878 7.31196 0.001453 0.002047 0.000395 +In 13.16878 16.1019 7.31196 0.002047 0.001453 0.000395 +In 16.10011 7.31602 13.16926 -0.000387 0.001058 0.003143 +In 13.18204 7.3182 16.10933 -0.000381 0.000397 -6.7e-5 +In 7.31602 16.10011 13.16926 0.001058 -0.000387 0.003143 +In 7.3182 13.18204 16.10933 0.000397 -0.000381 -6.7e-5 +In 16.10037 10.24907 4.39536 0.000808 0.000707 -0.000929 +In 16.09404 4.39301 10.24256 0.00044 -0.001459 -0.000203 +In 10.24907 16.10037 4.39536 0.000707 0.000808 -0.000929 +In 10.24307 4.37923 16.10933 -0.000397 0.000381 -6.7e-5 +In 4.39301 16.09404 10.24256 -0.001459 0.00044 -0.000203 +In 4.37923 10.24307 16.10933 0.000381 -0.000397 -6.7e-5 +In 13.17805 10.25318 1.4607 -1.6e-5 -0.000519 0.000318 +In 10.25318 13.17805 1.4607 -0.000519 -1.6e-5 0.000318 +In 13.16826 1.46723 10.24256 0.001459 -0.00044 -0.000203 +In 10.24525 1.46116 13.16926 -0.001058 0.000387 0.003143 +In 1.46723 13.16826 10.24256 -0.00044 0.001459 -0.000203 +In 1.46116 10.24525 13.16926 0.000387 -0.001058 0.003143 +In 7.30809 4.38323 1.4607 0.000519 1.6e-5 0.000318 +In 7.31221 1.46091 4.39536 -0.000707 -0.000808 -0.000929 +In 4.38323 7.30809 1.4607 1.6e-5 0.000519 0.000318 +In 4.39249 1.45938 7.31196 -0.002047 -0.001453 0.000395 +In 1.46091 7.31221 4.39536 -0.000808 -0.000707 -0.000929 +In 1.45938 4.39249 7.31196 -0.001453 -0.002047 0.000395 +In 16.11119 13.17828 13.1759 0.001568 -0.000272 0.001759 +In 13.17828 16.11119 13.1759 -0.000272 0.001568 0.001759 +In 13.18521 13.18521 16.10369 -0.001114 -0.001114 0.002004 +In 16.09576 4.38567 4.39015 0.001816 -0.001434 0.000696 +In 4.38567 16.09576 4.39015 -0.001434 0.001816 0.000696 +In 4.37606 4.37606 16.10369 0.001114 0.001114 0.002004 +In 13.17843 4.38285 1.45314 -0.000955 0.000955 0.001162 +In 13.1756 1.46551 4.39015 0.001434 -0.001816 0.000696 +In 4.38285 13.17843 1.45314 0.000955 -0.000955 0.001162 +In 1.46551 13.1756 4.39015 -0.001816 0.001434 0.000696 +In 4.383 1.45008 13.1759 0.000272 -0.001568 0.001759 +In 1.45008 4.383 13.1759 -0.001568 0.000272 0.001759 +In 16.11941 16.11941 10.24803 -0.00254 -0.00254 -0.006274 +In 16.10618 10.25221 16.1024 -0.000477 -0.004008 -0.000736 +In 10.25221 16.10618 16.1024 -0.004008 -0.000477 -0.000736 +In 16.11875 7.31085 1.45099 -0.002285 0.004066 0.000285 +In 16.09338 1.46789 7.31369 0.001512 -0.001512 0.000691 +In 7.31085 16.11875 1.45099 0.004066 -0.002285 0.000285 +In 1.46789 16.09338 7.31369 -0.001512 0.001512 0.000691 +In 7.30906 1.45509 16.1024 0.004008 0.000477 -0.000736 +In 1.45509 7.30906 16.1024 0.000477 0.004008 -0.000736 +In 10.25042 1.44252 1.45099 -0.004066 0.002285 0.000285 +In 1.44252 10.25042 1.45099 0.002285 -0.004066 0.000285 +In 1.44186 1.44186 10.24803 0.00254 0.00254 -0.006274 +In 16.09953 16.09953 4.39226 -0.000432 -0.000432 -0.000184 +In 16.09787 4.38546 16.09743 -0.000977 0.001215 0.000483 +In 16.10122 13.17697 1.46907 -0.001262 0.000229 -0.00051 +In 4.38546 16.09787 16.09743 0.001215 -0.000977 0.000483 +In 13.17697 16.10122 1.46907 0.000229 -0.001262 -0.00051 +In 16.09627 1.465 13.17241 -0.000763 0.000763 0.000643 +In 13.17581 1.4634 16.09743 -0.001215 0.000977 0.000483 +In 1.465 16.09627 13.17241 0.000763 -0.000763 0.000643 +In 1.4634 13.17581 16.09743 0.000977 -0.001215 0.000483 +In 4.38431 1.46005 1.46907 -0.000229 0.001262 -0.00051 +In 1.46005 4.38431 1.46907 0.001262 -0.000229 -0.00051 +In 1.46174 1.46174 4.39226 0.000432 0.000432 -0.000184 +In 16.10139 16.10139 16.0997 -0.000144 -0.000144 0.000794 +In 16.09924 1.46204 1.46465 -0.000119 0.000119 0.00046 +In 1.46204 16.09924 1.46465 0.000119 -0.000119 0.00046 +In 1.45989 1.45989 16.0997 0.000144 0.000144 0.000794 +P 9.54607 9.54607 8.27405 -0.012145 -0.012145 0.003376 +P 8.01521 8.01521 8.27405 0.012145 0.012145 0.003376 +P 11.79576 11.79576 8.83133 0.029307 0.029307 -0.005854 +P 11.74537 8.76587 11.78581 0.001666 0.006911 -0.002909 +P 8.76587 11.74537 11.78581 0.006911 0.001666 -0.002909 +P 11.7745 8.78095 5.78215 0.003864 -0.006065 -0.007491 +P 11.70343 5.85784 8.80355 -0.00641 0.00641 -0.007427 +P 8.78095 11.7745 5.78215 -0.006065 0.003864 -0.007491 +P 8.79541 5.81591 11.78581 -0.006911 -0.001666 -0.002909 +P 5.85784 11.70343 8.80355 0.00641 -0.00641 -0.007427 +P 5.81591 8.79541 11.78581 -0.001666 -0.006911 -0.002909 +P 8.78033 5.78678 5.78215 0.006065 -0.003864 -0.007491 +P 5.78678 8.78033 5.78215 -0.003864 0.006065 -0.007491 +P 5.76551 5.76551 8.83133 -0.029307 -0.029307 -0.005854 +P 14.63311 8.78952 8.78024 -0.003678 -0.001474 0.000979 +P 8.78952 14.63311 8.78024 -0.001474 -0.003678 0.000979 +P 8.78064 8.78064 14.66891 0.0 0.0 -0.002474 +P 8.78064 8.78064 2.91757 0.0 0.0 0.004316 +P 8.77175 2.92817 8.78024 0.001474 0.003678 0.000979 +P 2.92817 8.77175 8.78024 0.003678 0.001474 0.000979 +P 14.64791 11.71932 11.7178 0.00278 0.000338 0.000449 +P 11.71932 14.64791 11.7178 0.000338 0.00278 0.000449 +P 11.718 11.718 14.65149 -0.000981 -0.000981 -0.000265 +P 14.62903 11.70354 5.85936 -0.000333 -0.000835 -0.000877 +P 11.70354 14.62903 5.85936 -0.000835 -0.000333 -0.000877 +P 14.62972 5.85743 11.70641 0.000586 -0.00265 0.000458 +P 11.71946 5.84182 14.65911 -0.000651 0.000651 -0.003457 +P 5.85743 14.62972 11.70641 -0.00265 0.000586 0.000458 +P 5.84182 11.71946 14.65911 0.000651 -0.000651 -0.003457 +P 14.63409 5.85463 5.84703 0.002433 -0.000884 0.002447 +P 11.71191 11.71191 2.92528 0.000457 0.000457 -0.001362 +P 11.70385 2.93156 11.70641 0.00265 -0.000586 0.000458 +P 5.85463 14.63409 5.84703 -0.000884 0.002433 0.002447 +P 5.84328 5.84328 14.65149 0.000981 0.000981 -0.000265 +P 2.93156 11.70385 11.70641 -0.000586 0.00265 0.000458 +P 11.71891 5.84237 2.91137 -0.001097 0.001097 -0.002653 +P 11.70664 2.92718 5.84703 0.000884 -0.002433 0.002447 +P 5.84237 11.71891 2.91137 0.001097 -0.001097 -0.002653 +P 2.92718 11.70664 5.84703 -0.002433 0.000884 0.002447 +P 5.84195 2.91336 11.7178 -0.000338 -0.00278 0.000449 +P 2.91336 5.84195 11.7178 -0.00278 -0.000338 0.000449 +P 5.84937 5.84937 2.92528 -0.000457 -0.000457 -0.001362 +P 5.85773 2.93225 5.85936 0.000835 0.000333 -0.000877 +P 2.93225 5.85773 5.85936 0.000333 0.000835 -0.000877 +P 14.67945 14.67945 8.7651 -0.000406 -0.000406 0.0087 +P 14.65487 8.77689 14.65212 -0.003077 0.003954 -0.002851 +P 8.77689 14.65487 14.65212 0.003954 -0.003077 -0.002851 +P 14.67094 8.79261 2.89381 -0.001257 -0.003687 0.001193 +P 14.62913 2.93214 8.77738 -0.00234 0.00234 -0.00023 +P 8.79261 14.67094 2.89381 -0.003687 -0.001257 0.001193 +P 8.78438 2.9064 14.65212 -0.003954 0.003077 -0.002851 +P 2.93214 14.62913 8.77738 0.00234 -0.00234 -0.00023 +P 2.9064 8.78438 14.65212 0.003077 -0.003954 -0.002851 +P 8.76867 2.89033 2.89381 0.003687 0.001257 0.001193 +P 2.89033 8.76867 2.89381 0.001257 0.003687 0.001193 +P 2.88182 2.88182 8.7651 0.000406 0.000406 0.0087 +P 0.00319 11.70655 8.77874 0.000707 -0.00025 0.002013 +P 0.0 8.78064 11.70589 0.0 0.0 -0.001336 +P 11.70655 0.00319 8.77874 -0.00025 0.000707 0.002013 +P 8.78064 0.0 11.70589 0.0 0.0 -0.001336 +P 11.71481 8.78156 0.00616 -0.00153 0.000641 -0.001524 +P 8.78156 11.71481 0.00616 0.000641 -0.00153 -0.001524 +P 0.0 8.78064 5.85644 0.0 0.0 0.000598 +P 17.55808 5.85473 8.77874 -0.000707 0.00025 0.002013 +P 8.78064 0.0 5.85644 0.0 0.0 0.000598 +P 5.85473 17.55808 8.77874 0.00025 -0.000707 0.002013 +P 8.77972 5.84647 0.00616 -0.000641 0.00153 -0.001524 +P 5.84647 8.77972 0.00616 0.00153 -0.000641 -0.001524 +P 14.64248 14.64248 14.63174 -0.00134 -0.00134 0.002403 +P 14.63592 14.63592 2.93177 0.00095 0.00095 -0.002653 +P 14.63394 2.92734 14.63323 0.000697 -0.000697 0.000735 +P 2.92734 14.63394 14.63323 -0.000697 0.000697 0.000735 +P 14.63572 2.92555 2.92429 4.2e-5 -4.2e-5 0.001337 +P 2.92555 14.63572 2.92429 -4.2e-5 4.2e-5 0.001337 +P 2.9188 2.9188 14.63174 0.00134 0.00134 0.002403 +P 2.92535 2.92535 2.93177 -0.00095 -0.00095 -0.002653 +P 0.00722 14.63727 11.70444 0.00082 -0.002109 0.004619 +P 0.00599 11.7113 14.63587 -0.00043 0.001875 -0.001222 +P 14.63727 0.00722 11.70444 -0.002109 0.00082 0.004619 +P 14.64302 11.71617 0.00068 -0.002523 0.000262 -0.000384 +P 11.7113 0.00599 14.63587 0.001875 -0.00043 -0.001222 +P 11.71617 14.64302 0.00068 0.000262 -0.002523 -0.000384 +P 0.00206 14.63482 5.8509 0.000764 -0.000897 -0.000376 +P 14.63482 0.00206 5.8509 -0.000897 0.000764 -0.000376 +P 17.55529 5.84997 14.63587 0.00043 -0.001875 -0.001222 +P 14.6443 5.84957 0.0013 -0.002447 -0.000872 -0.000259 +P 5.0e-5 11.7125 2.93096 -0.000845 0.000421 0.001076 +P 5.84997 17.55529 14.63587 -0.001875 0.00043 -0.001222 +P 5.84957 14.6443 0.0013 -0.000872 -0.002447 -0.000259 +P 11.7125 5.0e-5 2.93096 0.000421 -0.000845 0.001076 +P 17.55406 2.924 11.70444 -0.00082 0.002109 0.004619 +P 11.71171 2.91698 0.0013 0.000872 0.002447 -0.000259 +P -5.0e-5 5.84877 2.93096 0.000845 -0.000421 0.001076 +P 2.924 17.55406 11.70444 0.002109 -0.00082 0.004619 +P 17.55921 2.92645 5.8509 -0.000764 0.000897 -0.000376 +P 2.91698 11.71171 0.0013 0.002447 0.000872 -0.000259 +P 5.84877 -5.0e-5 2.93096 -0.000421 0.000845 0.001076 +P 2.92645 17.55921 5.8509 0.000897 -0.000764 -0.000376 +P 5.84511 2.91825 0.00068 -0.000262 0.002523 -0.000384 +P 2.91825 5.84511 0.00068 0.002523 -0.000262 -0.000384 +P 0.0 0.0 8.76647 0.0 0.0 0.005905 +P 0.0 8.78064 17.5508 0.0 0.0 0.000532 +P 8.78064 0.0 17.5508 0.0 0.0 0.000532 +P 0.0 0.0 14.63195 0.0 0.0 0.00352 +P 0.00084 14.63687 0.0009 -0.000281 0.000699 0.000241 +P 14.63687 0.00084 0.0009 0.000699 -0.000281 0.000241 +P 0.0 0.0 2.92788 0.0 0.0 -0.001341 +P 17.56044 2.9244 0.0009 0.000281 -0.000699 0.000241 +P 2.9244 17.56044 0.0009 -0.000699 0.000281 0.000241 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.6528001 stress="-6.82249 0.84075 0.0 0.84075 -6.82249 0.0 0.0 0.0 -6.18329" pbc="T T T" +In 10.3899 10.3899 10.43664 0.00268 0.00268 0.009115 +In 10.34683 7.21445 7.16621 -0.002091 0.002091 0.003296 +In 7.21445 10.34683 7.16621 0.002091 -0.002091 0.003296 +In 7.17138 7.17138 10.43664 -0.00268 -0.00268 0.009115 +In 13.15084 10.25821 7.33882 0.008884 -0.003592 -0.003668 +In 13.17418 7.33904 10.25012 -0.00315 -0.00175 -0.003263 +In 10.25821 13.15084 7.33882 -0.003592 0.008884 -0.003668 +In 10.24804 7.31324 13.22569 -0.002954 0.002954 -0.009123 +In 7.33904 13.17418 10.25012 -0.00175 -0.00315 -0.003263 +In 7.31324 10.24804 13.22569 0.002954 -0.002954 -0.009123 +In 10.24287 10.24287 4.38111 0.002202 0.002202 -0.000735 +In 10.22223 4.38709 10.25012 0.00175 0.00315 -0.003263 +In 4.38709 10.22223 10.25012 0.00315 0.00175 -0.003263 +In 7.31841 7.31841 4.38111 -0.002202 -0.002202 -0.000735 +In 7.30306 4.41043 7.33882 0.003592 -0.008884 -0.003668 +In 4.41043 7.30306 7.33882 -0.008884 0.003592 -0.003668 +In 13.249 13.249 10.25786 -0.003018 -0.003018 -0.008728 +In 13.20678 10.26078 13.21061 -0.003417 -0.008681 -0.001895 +In 10.26078 13.20678 13.21061 -0.008681 -0.003417 -0.001895 +In 13.22053 7.31377 4.32971 -0.003054 0.005384 0.005842 +In 13.16548 4.39579 7.31307 -0.001058 0.001058 0.001829 +In 7.31377 13.22053 4.32971 0.005384 -0.003054 0.005842 +In 4.39579 13.16548 7.31307 0.001058 -0.001058 0.001829 +In 7.30049 4.3545 13.21061 0.008681 0.003417 -0.001895 +In 4.3545 7.30049 13.21061 0.003417 0.008681 -0.001895 +In 10.24751 4.34074 4.32971 -0.005384 0.003054 0.005842 +In 4.34074 10.24751 4.32971 0.003054 -0.005384 0.005842 +In 4.31228 4.31228 10.25786 0.003018 0.003018 -0.008728 +In 16.09861 10.25043 10.24706 0.00203 -0.001826 0.000683 +In 10.25043 16.09861 10.24706 -0.001826 0.00203 0.000683 +In 10.25359 10.25359 16.11393 -0.0018 -0.0018 0.002113 +In 16.0925 7.31861 7.31607 0.001362 0.00049 0.001613 +In 13.17286 13.17286 4.39519 0.000756 0.000756 -0.000809 +In 13.17057 4.39071 13.17089 0.001166 -0.001166 0.001931 +In 7.31861 16.0925 7.31607 0.00049 0.001362 0.001613 +In 7.30768 7.30768 16.11393 0.0018 0.0018 0.002113 +In 4.39071 13.17057 13.17089 -0.001166 0.001166 0.001931 +In 10.24927 7.312 1.46276 -0.001376 0.001376 0.003051 +In 7.312 10.24927 1.46276 0.001376 -0.001376 0.003051 +In 10.24267 1.46877 7.31607 -0.00049 -0.001362 0.001613 +In 7.31085 1.46266 10.24706 0.001826 -0.00203 0.000683 +In 1.46877 10.24267 7.31607 -0.001362 -0.00049 0.001613 +In 1.46266 7.31085 10.24706 -0.00203 0.001826 0.000683 +In 4.38842 4.38842 4.39519 -0.000756 -0.000756 -0.000809 +In 16.10197 13.16883 7.31201 0.000787 0.002515 0.000922 +In 13.16883 16.10197 7.31201 0.002515 0.000787 0.000922 +In 16.10007 7.31604 13.16936 -0.000505 0.001116 0.003016 +In 13.18191 7.31822 16.10929 -5.2e-5 0.000422 -0.000487 +In 7.31604 16.10007 13.16936 0.001116 -0.000505 0.003016 +In 7.31822 13.18191 16.10929 0.000422 -5.2e-5 -0.000487 +In 16.10042 10.24909 4.3953 0.000525 0.000495 -0.001159 +In 16.09407 4.39292 10.2426 0.000508 -0.001576 -7.8e-5 +In 10.24909 16.10042 4.3953 0.000495 0.000525 -0.001159 +In 10.24306 4.37937 16.10929 -0.000422 5.2e-5 -0.000487 +In 4.39292 16.09407 10.2426 -0.001576 0.000508 -7.8e-5 +In 4.37937 10.24306 16.10929 5.2e-5 -0.000422 -0.000487 +In 13.17801 10.25308 1.4607 0.000296 -0.000506 0.000248 +In 10.25308 13.17801 1.4607 -0.000506 0.000296 0.000248 +In 13.16835 1.46721 10.2426 0.001576 -0.000508 -7.8e-5 +In 10.24524 1.46121 13.16936 -0.001116 0.000505 0.003016 +In 1.46721 13.16835 10.2426 -0.000508 0.001576 -7.8e-5 +In 1.46121 10.24524 13.16936 0.000505 -0.001116 0.003016 +In 7.30819 4.38326 1.4607 0.000506 -0.000296 0.000248 +In 7.31219 1.46085 4.3953 -0.000495 -0.000525 -0.001159 +In 4.38326 7.30819 1.4607 -0.000296 0.000506 0.000248 +In 4.39245 1.45931 7.31201 -0.002515 -0.000787 0.000922 +In 1.46085 7.31219 4.3953 -0.000525 -0.000495 -0.001159 +In 1.45931 4.39245 7.31201 -0.000787 -0.002515 0.000922 +In 16.1111 13.17829 13.17601 0.001478 -0.000218 0.001657 +In 13.17829 16.1111 13.17601 -0.000218 0.001478 0.001657 +In 13.18504 13.18504 16.10367 -0.00089 -0.00089 0.001847 +In 16.09578 4.38569 4.39019 0.0018 -0.001426 0.000365 +In 4.38569 16.09578 4.39019 -0.001426 0.0018 0.000365 +In 4.37624 4.37624 16.10367 0.00089 0.00089 0.001847 +In 13.17834 4.38293 1.45339 -0.000695 0.000695 0.000529 +In 13.17559 1.4655 4.39019 0.001426 -0.0018 0.000365 +In 4.38293 13.17834 1.45339 0.000695 -0.000695 0.000529 +In 1.4655 13.17559 4.39019 -0.0018 0.001426 0.000365 +In 4.38298 1.45018 13.17601 0.000218 -0.001478 0.001657 +In 1.45018 4.38298 13.17601 -0.001478 0.000218 0.001657 +In 16.11927 16.11927 10.24811 -0.00223 -0.00223 -0.004934 +In 16.1061 10.25213 16.10234 -0.000381 -0.003417 -0.000828 +In 10.25213 16.1061 16.10234 -0.003417 -0.000381 -0.000828 +In 16.1186 7.31093 1.45107 -0.002081 0.003231 -0.000102 +In 16.09344 1.46784 7.31377 0.001389 -0.001389 0.000979 +In 7.31093 16.1186 1.45107 0.003231 -0.002081 -0.000102 +In 1.46784 16.09344 7.31377 -0.001389 0.001389 0.000979 +In 7.30915 1.45518 16.10234 0.003417 0.000381 -0.000828 +In 1.45518 7.30915 16.10234 0.000381 0.003417 -0.000828 +In 10.25034 1.44267 1.45107 -0.003231 0.002081 -0.000102 +In 1.44267 10.25034 1.45107 0.002081 -0.003231 -0.000102 +In 1.44201 1.44201 10.24811 0.00223 0.00223 -0.004934 +In 16.09953 16.09953 4.39218 -0.000408 -0.000408 6.9e-5 +In 16.09787 4.38547 16.09753 -0.001124 0.0013 0.00029 +In 16.10119 13.17696 1.46898 -0.001244 -6.3e-5 -0.000493 +In 4.38547 16.09787 16.09753 0.0013 -0.001124 0.00029 +In 13.17696 16.10119 1.46898 -6.3e-5 -0.001244 -0.000493 +In 16.09632 1.46495 13.17254 -0.000871 0.000871 0.000568 +In 13.1758 1.46341 16.09753 -0.0013 0.001124 0.00029 +In 1.46495 16.09632 13.17254 0.000871 -0.000871 0.000568 +In 1.46341 13.1758 16.09753 0.001124 -0.0013 0.00029 +In 4.38432 1.46008 1.46898 6.3e-5 0.001244 -0.000493 +In 1.46008 4.38432 1.46898 0.001244 6.3e-5 -0.000493 +In 1.46174 1.46174 4.39218 0.000408 0.000408 6.9e-5 +In 16.10137 16.10137 16.09977 -0.000319 -0.000319 0.000389 +In 16.09922 1.46206 1.46465 -0.000192 0.000192 0.000432 +In 1.46206 16.09922 1.46465 0.000192 -0.000192 0.000432 +In 1.45991 1.45991 16.09977 0.000319 0.000319 0.000389 +P 9.54608 9.54608 8.27455 -0.010494 -0.010494 0.005064 +P 8.0152 8.0152 8.27455 0.010494 0.010494 0.005064 +P 11.7967 11.7967 8.83049 0.02308 0.02308 -0.008737 +P 11.7452 8.76628 11.78528 0.002636 0.003638 -0.002111 +P 8.76628 11.7452 11.78528 0.003638 0.002636 -0.002111 +P 11.77455 8.78088 5.78212 0.001662 -0.003868 -0.005518 +P 11.70299 5.85829 8.80283 -0.00535 0.00535 -0.004587 +P 8.78088 11.77455 5.78212 -0.003868 0.001662 -0.005518 +P 8.795 5.81608 11.78528 -0.003638 -0.002636 -0.002111 +P 5.85829 11.70299 8.80283 0.00535 -0.00535 -0.004587 +P 5.81608 8.795 11.78528 -0.002636 -0.003638 -0.002111 +P 8.7804 5.78672 5.78212 0.003868 -0.001662 -0.005518 +P 5.78672 8.7804 5.78212 -0.001662 0.003868 -0.005518 +P 5.76458 5.76458 8.83049 -0.02308 -0.02308 -0.008737 +P 14.63303 8.78944 8.78037 -0.002882 -0.002028 0.000992 +P 8.78944 14.63303 8.78037 -0.002028 -0.002882 0.000992 +P 8.78064 8.78064 14.66871 -0.0 0.0 -0.002625 +P 8.78064 8.78064 2.91788 -0.0 0.0 0.00462 +P 8.77183 2.92824 8.78037 0.002028 0.002882 0.000992 +P 2.92824 8.77183 8.78037 0.002882 0.002028 0.000992 +P 14.64801 11.71929 11.71785 0.001312 0.000336 -8.8e-5 +P 11.71929 14.64801 11.71785 0.000336 0.001312 -8.8e-5 +P 11.71787 11.71787 14.65147 -0.001176 -0.001176 -0.00087 +P 14.62914 11.70364 5.85929 0.000405 -0.000715 -0.001468 +P 11.70364 14.62914 5.85929 -0.000715 0.000405 -0.001468 +P 14.6298 5.85727 11.70652 -0.000221 -0.001511 -0.000345 +P 11.71939 5.84189 14.65886 -0.001515 0.001515 -0.003974 +P 5.85727 14.6298 11.70652 -0.001511 -0.000221 -0.000345 +P 5.84189 11.71939 14.65886 0.001515 -0.001515 -0.003974 +P 14.63421 5.8546 5.84714 0.001947 -0.000469 0.002041 +P 11.712 11.712 2.92517 0.000434 0.000434 -0.0011 +P 11.70401 2.93148 11.70652 0.001511 0.000221 -0.000345 +P 5.8546 14.63421 5.84714 -0.000469 0.001947 0.002041 +P 5.84341 5.84341 14.65147 0.001176 0.001176 -0.00087 +P 2.93148 11.70401 11.70652 0.000221 0.001511 -0.000345 +P 11.71881 5.84247 2.91145 -0.000837 0.000837 -0.001396 +P 11.70667 2.92706 5.84714 0.000469 -0.001947 0.002041 +P 5.84247 11.71881 2.91145 0.000837 -0.000837 -0.001396 +P 2.92706 11.70667 5.84714 -0.001947 0.000469 0.002041 +P 5.84199 2.91327 11.71785 -0.000336 -0.001312 -8.8e-5 +P 2.91327 5.84199 11.71785 -0.001312 -0.000336 -8.8e-5 +P 5.84928 5.84928 2.92517 -0.000434 -0.000434 -0.0011 +P 5.85764 2.93213 5.85929 0.000715 -0.000405 -0.001468 +P 2.93213 5.85764 5.85929 -0.000405 0.000715 -0.001468 +P 14.67932 14.67932 8.76535 -0.000101 -0.000101 0.007139 +P 14.65461 8.77703 14.65193 -0.002281 0.002837 -0.00179 +P 8.77703 14.65461 14.65193 0.002837 -0.002281 -0.00179 +P 14.67075 8.79247 2.89402 -0.001083 -0.002968 0.001209 +P 14.62904 2.93224 8.77737 -0.001945 0.001945 -0.000361 +P 8.79247 14.67075 2.89402 -0.002968 -0.001083 0.001209 +P 8.78424 2.90667 14.65193 -0.002837 0.002281 -0.00179 +P 2.93224 14.62904 8.77737 0.001945 -0.001945 -0.000361 +P 2.90667 8.78424 14.65193 0.002281 -0.002837 -0.00179 +P 8.7688 2.89052 2.89402 0.002968 0.001083 0.001209 +P 2.89052 8.7688 2.89402 0.001083 0.002968 0.001209 +P 2.88196 2.88196 8.76535 0.000101 0.000101 0.007139 +P 0.00316 11.70658 8.77888 0.000854 -0.000462 0.001437 +P 0.0 8.78064 11.70596 -0.0 0.0 -0.000994 +P 11.70658 0.00316 8.77888 -0.000462 0.000854 0.001437 +P 8.78064 0.0 11.70596 -0.0 0.0 -0.000994 +P 11.71467 8.78153 0.00614 -0.001266 0.000413 -0.000973 +P 8.78153 11.71467 0.00614 0.000413 -0.001266 -0.000973 +P 0.0 8.78064 5.85646 -0.0 0.0 0.000536 +P 17.55811 5.8547 8.77888 -0.000854 0.000462 0.001437 +P 8.78064 0.0 5.85646 -0.0 0.0 0.000536 +P 5.8547 17.55811 8.77888 0.000462 -0.000854 0.001437 +P 8.77974 5.8466 0.00614 -0.000413 0.001266 -0.000973 +P 5.8466 8.77974 0.00614 0.001266 -0.000413 -0.000973 +P 14.64239 14.64239 14.6319 -0.001149 -0.001149 0.002339 +P 14.63595 14.63595 2.93161 0.00089 0.00089 -0.001877 +P 14.63397 2.9273 14.63329 0.000596 -0.000596 0.001216 +P 2.9273 14.63397 14.63329 -0.000596 0.000596 0.001216 +P 14.63573 2.92554 2.92436 -7.9e-5 7.9e-5 0.001312 +P 2.92554 14.63573 2.92436 7.9e-5 -7.9e-5 0.001312 +P 2.91888 2.91888 14.6319 0.001149 0.001149 0.002339 +P 2.92533 2.92533 2.93161 -0.00089 -0.00089 -0.001877 +P 0.00721 14.63719 11.70468 0.000511 -0.001076 0.003384 +P 0.00596 11.71138 14.63582 -0.000253 0.000886 -8.4e-5 +P 14.63719 0.00721 11.70468 -0.001076 0.000511 0.003384 +P 14.6429 11.71616 0.00065 -0.00172 -0.000459 -0.000243 +P 11.71138 0.00596 14.63582 0.000886 -0.000253 -8.4e-5 +P 11.71616 14.6429 0.00065 -0.000459 -0.00172 -0.000243 +P 0.00208 14.6348 5.8509 0.000495 -8.5e-5 -0.000133 +P 14.6348 0.00208 5.8509 -8.5e-5 0.000495 -0.000133 +P 17.55531 5.84989 14.63582 0.000253 -0.000886 -8.4e-5 +P 14.64411 5.84953 0.00132 -0.00173 -0.000262 -0.000103 +P 4.0e-5 11.71256 2.93094 -0.000452 -6.3e-5 0.000533 +P 5.84989 17.55531 14.63582 -0.000886 0.000253 -8.4e-5 +P 5.84953 14.64411 0.00132 -0.000262 -0.00173 -0.000103 +P 11.71256 4.0e-5 2.93094 -6.3e-5 -0.000452 0.000533 +P 17.55406 2.92408 11.70468 -0.000511 0.001076 0.003384 +P 11.71174 2.91716 0.00132 0.000262 0.00173 -0.000103 +P -4.0e-5 5.84871 2.93094 0.000452 6.3e-5 0.000533 +P 2.92408 17.55406 11.70468 0.001076 -0.000511 0.003384 +P 17.5592 2.92647 5.8509 -0.000495 8.5e-5 -0.000133 +P 2.91716 11.71174 0.00132 0.00173 0.000262 -0.000103 +P 5.84871 -4.0e-5 2.93094 6.3e-5 0.000452 0.000533 +P 2.92647 17.5592 5.8509 8.5e-5 -0.000495 -0.000133 +P 5.84512 2.91838 0.00065 0.000459 0.00172 -0.000243 +P 2.91838 5.84512 0.00065 0.00172 0.000459 -0.000243 +P 0.0 0.0 8.76682 -0.0 0.0 0.004573 +P 0.0 8.78064 17.55085 -0.0 0.0 0.000372 +P 8.78064 0.0 17.55085 -0.0 0.0 0.000372 +P 0.0 0.0 14.63216 -0.0 0.0 0.002804 +P 0.00082 14.63693 0.00092 -1.4e-5 0.000112 0.000402 +P 14.63693 0.00082 0.00092 0.000112 -1.4e-5 0.000402 +P 0.0 0.0 2.92777 -0.0 0.0 -0.000401 +P 17.56045 2.92435 0.00092 1.4e-5 -0.000112 0.000402 +P 2.92435 17.56045 0.00092 -0.000112 1.4e-5 0.000402 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64629179 stress="-6.88436 0.87749 0.42193 0.87749 -6.88436 0.42193 0.42193 0.42193 -6.2574" pbc="T T T" +In 10.42948 10.42948 10.4642 0.046442 0.046442 0.036954 +In 10.32298 7.16994 7.14324 -0.015756 0.046912 0.012408 +In 7.16994 10.32298 7.14324 0.046912 -0.015756 0.012408 +In 7.22365 7.22365 10.3786 -0.034902 -0.034902 0.012794 +In 13.15353 10.27375 7.35071 -0.008946 -0.000645 -0.007737 +In 13.17798 7.35563 10.23578 -0.000269 -0.008544 0.009498 +In 10.27375 13.15353 7.35071 -0.000645 -0.008946 -0.007737 +In 10.26043 7.32793 13.21373 -0.000943 -0.002736 -0.002419 +In 7.35563 13.17798 10.23578 -0.008544 -0.000269 0.009498 +In 7.32793 10.26043 13.21373 -0.002736 -0.000943 -0.002419 +In 10.24694 10.24694 4.38976 0.003184 0.003184 0.000309 +In 10.23777 4.39243 10.23992 0.004568 0.001159 0.006785 +In 4.39243 10.23777 10.23992 0.001159 0.004568 0.006785 +In 7.31895 7.31895 4.35641 0.000599 0.000599 0.005016 +In 7.31107 4.40325 7.31615 0.00011 0.002845 0.000669 +In 4.40325 7.31107 7.31615 0.002845 0.00011 0.000669 +In 13.29287 13.29287 10.26651 0.008814 0.008814 0.025151 +In 13.2277 10.27596 13.21386 -0.001064 0.012612 -0.005833 +In 10.27596 13.2277 13.21386 0.012612 -0.001064 -0.005833 +In 13.21383 7.33197 4.34225 0.002843 -0.011347 -0.004663 +In 13.17971 4.40342 7.30601 -0.005206 0.002414 -0.002164 +In 7.33197 13.21383 4.34225 -0.011347 0.002843 -0.004663 +In 4.40342 13.17971 7.30601 0.002414 -0.005206 -0.002164 +In 7.32134 4.38032 13.19013 -0.010228 0.001522 -0.005075 +In 4.38032 7.32134 13.19013 0.001522 -0.010228 -0.005075 +In 10.26132 4.32968 4.30578 0.018995 -0.003145 -0.007896 +In 4.32968 10.26132 4.30578 -0.003145 0.018995 -0.007896 +In 4.34989 4.34989 10.23629 -0.003771 -0.003771 0.022017 +In 16.11069 10.26516 10.24454 -0.002724 -0.001619 0.001153 +In 10.26516 16.11069 10.24454 -0.001619 -0.002724 0.001153 +In 10.26451 10.26451 16.10861 -0.000321 -0.000321 -0.005443 +In 16.10194 7.33067 7.3098 -0.000677 -0.003464 0.001832 +In 13.1815 13.1815 4.39248 -0.00033 -0.00033 -0.002926 +In 13.18167 4.40406 13.16267 -0.000348 -0.001616 -0.000712 +In 7.33067 16.10194 7.3098 -0.003464 -0.000677 0.001832 +In 7.32103 7.32103 16.10598 -0.000353 -0.000353 -0.002761 +In 4.40406 13.18167 13.16267 -0.001616 -0.000348 -0.000712 +In 10.25877 7.32176 1.45855 -0.000163 -0.000157 -0.001795 +In 7.32176 10.25877 1.45855 -0.000157 -0.000163 -0.001795 +In 10.2547 1.4751 7.30788 0.000757 -0.000898 0.001959 +In 7.32415 1.47286 10.23868 -0.00039 0.001299 0.00143 +In 1.4751 10.2547 7.30788 -0.000898 0.000757 0.001959 +In 1.47286 7.32415 10.23868 0.001299 -0.00039 0.00143 +In 4.39426 4.39426 4.38107 0.001183 0.001183 0.000551 +In 16.11016 13.17934 7.30572 -0.000747 -0.00328 0.001096 +In 13.17934 16.11016 7.30572 -0.00328 -0.000747 0.001096 +In 16.10805 7.32763 13.15864 -0.002745 -0.001774 -0.000707 +In 13.19094 7.33106 16.10158 -0.003209 7.4e-5 -0.002052 +In 7.32763 16.10805 13.15864 -0.001774 -0.002745 -0.000707 +In 7.33106 13.19094 16.10158 7.4e-5 -0.003209 -0.002052 +In 16.10644 10.26138 4.38921 0.000761 -0.001159 -0.000157 +In 16.10437 4.40608 10.23568 -0.001086 -0.002708 0.003821 +In 10.26138 16.10644 4.38921 -0.001159 0.000761 -0.000157 +In 10.25576 4.3921 16.10138 -0.000713 0.001748 -0.000936 +In 4.40608 16.10437 10.23568 -0.002708 -0.001086 0.003821 +In 4.3921 10.25576 16.10138 0.001748 -0.000713 -0.000936 +In 13.18464 10.2626 1.46041 -0.001187 -0.000623 -0.000515 +In 10.2626 13.18464 1.46041 -0.000623 -0.001187 -0.000515 +In 13.1826 1.47687 10.23687 -0.001944 -0.001226 0.003506 +In 10.25682 1.47273 13.1651 4.6e-5 -0.000604 -0.000937 +In 1.47687 13.1826 10.23687 -0.001226 -0.001944 0.003506 +In 1.47273 10.25682 13.1651 -0.000604 4.6e-5 -0.000937 +In 7.31835 4.38884 1.44511 0.000597 0.001567 0.001491 +In 7.32279 1.46442 4.3838 0.000693 0.000253 0.001237 +In 4.38884 7.31835 1.44511 0.001567 0.000597 0.001491 +In 4.39927 1.46529 7.30444 0.001517 -0.00014 0.004011 +In 1.46442 7.32279 4.3838 0.000253 0.000693 0.001237 +In 1.46529 4.39927 7.30444 -0.00014 0.001517 0.004011 +In 16.13161 13.19449 13.17908 -0.003691 0.002622 -0.00198 +In 13.19449 16.13161 13.17908 0.002622 -0.003691 -0.00198 +In 13.19713 13.19713 16.10348 -0.00248 -0.00248 -0.005226 +In 16.10498 4.397 4.38296 -0.002733 0.001761 -0.000303 +In 4.397 16.10498 4.38296 0.001761 -0.002733 -0.000303 +In 4.39113 4.39113 16.08896 0.001689 0.001689 -0.002341 +In 13.19008 4.39766 1.44728 -0.002053 -0.002908 0.003385 +In 13.18898 1.47287 4.38214 -0.005645 0.001802 -0.000453 +In 4.39766 13.19008 1.44728 -0.002908 -0.002053 0.003385 +In 1.47287 13.18898 4.38214 0.001802 -0.005645 -0.000453 +In 4.40087 1.46882 13.16378 -0.002237 0.003093 -0.000977 +In 1.46882 4.40087 13.16378 0.003093 -0.002237 -0.000977 +In 16.14676 16.14676 10.24482 0.000438 0.000438 0.013761 +In 16.11779 10.26419 16.09949 -0.001772 0.006801 -0.000724 +In 10.26419 16.11779 16.09949 0.006801 -0.001772 -0.000724 +In 16.12213 7.32455 1.44696 -0.000645 -0.005374 0.001221 +In 16.10489 1.47631 7.30697 -0.001841 -9.6e-5 0.002715 +In 7.32455 16.12213 1.44696 -0.005374 -0.000645 0.001221 +In 1.47631 16.10489 7.30697 -9.6e-5 -0.001841 0.002715 +In 7.32403 1.46724 16.08747 -0.005017 0.00062 0.000226 +In 1.46724 7.32403 16.08747 0.00062 -0.005017 0.000226 +In 10.26226 1.44672 1.43735 0.008095 -0.001019 0.000824 +In 1.44672 10.26226 1.43735 -0.001019 0.008095 0.000824 +In 1.46875 1.46875 10.23971 -0.000862 -0.000862 0.012588 +In 16.10928 16.10928 4.3846 -0.000404 -0.000404 -0.000968 +In 16.11123 4.40163 16.08818 -9.0e-5 -0.003735 0.002494 +In 16.11088 13.18854 1.4634 0.001345 -0.001929 -0.002383 +In 4.40163 16.11123 16.08818 -0.003735 -9.0e-5 0.002494 +In 13.18854 16.11088 1.4634 -0.001929 0.001345 -0.002383 +In 16.11326 1.48346 13.16724 -5.1e-5 -0.005719 0.000612 +In 13.18964 1.48071 16.09341 0.000966 -0.003436 0.000923 +In 1.48346 16.11326 13.16724 -0.005719 -5.1e-5 0.000612 +In 1.48071 13.18964 16.09341 -0.003436 0.000966 0.000923 +In 4.3969 1.47023 1.45688 -0.00088 -0.002038 -0.000679 +In 1.47023 4.3969 1.45688 -0.002038 -0.00088 -0.000679 +In 1.47134 1.47134 4.38293 -0.000703 -0.000703 0.000406 +In 16.11575 16.11575 16.09586 -0.000909 -0.000909 -0.000826 +In 16.11082 1.47472 1.45717 -0.001019 -0.000897 4.4e-5 +In 1.47472 16.11082 1.45717 -0.000897 -0.001019 4.4e-5 +In 1.47463 1.47463 16.09065 -0.0007 -0.0007 0.000436 +P 9.67641 9.67641 8.26169 -0.077655 -0.077655 -0.029754 +P 8.14747 8.14747 8.26373 0.050322 0.050322 -0.026452 +P 11.84675 11.84675 8.85079 -0.029027 -0.029027 -0.027384 +P 11.77095 8.78119 11.79173 -0.011055 0.00802 -0.016185 +P 8.78119 11.77095 11.79173 0.00802 -0.011055 -0.016185 +P 11.75914 8.78203 5.81023 -0.006096 0.006844 0.01245 +P 11.71164 5.86404 8.79117 0.002491 0.000794 -0.006253 +P 8.78203 11.75914 5.81023 0.006844 -0.006096 0.01245 +P 8.81076 5.8426 11.75596 -0.004974 0.007808 -0.008011 +P 5.86404 11.71164 8.79117 0.000794 0.002491 -0.006253 +P 5.8426 8.81076 11.75596 0.007808 -0.004974 -0.008011 +P 8.77362 5.76171 5.73705 -0.013292 0.015466 0.016155 +P 5.76171 8.77362 5.73705 0.015466 -0.013292 0.016155 +P 5.80214 5.80214 8.80033 0.014514 0.014514 -0.019485 +P 14.64595 8.80284 8.77648 0.003091 -0.000611 0.001842 +P 8.80284 14.64595 8.77648 -0.000611 0.003091 0.001842 +P 8.79289 8.79289 14.65903 0.001453 0.001453 0.000814 +P 8.7901 8.7901 2.91402 0.000544 0.000544 -0.000359 +P 8.78374 2.93702 8.76945 0.0007 -0.000639 -0.000516 +P 2.93702 8.78374 8.76945 -0.000639 0.0007 -0.000516 +P 14.6694 11.73729 11.72137 -0.004228 -0.000331 -0.003997 +P 11.73729 14.6694 11.72137 -0.000331 -0.004228 -0.003997 +P 11.73096 11.73096 14.64931 -0.001037 -0.001037 -0.000913 +P 14.63397 11.70999 5.85739 0.003821 0.00483 0.000674 +P 11.70999 14.63397 5.85739 0.00483 0.003821 0.000674 +P 14.63503 5.87133 11.69392 0.003053 0.000266 -5.3e-5 +P 11.72885 5.85525 14.64897 0.001804 -0.000556 0.001255 +P 5.87133 14.63503 11.69392 0.000266 0.003053 -5.3e-5 +P 5.85525 11.72885 14.64897 -0.000556 0.001804 0.001255 +P 14.64407 5.86611 5.84103 -0.000584 0.001894 -0.000453 +P 11.71625 11.71625 2.92916 0.001416 0.001416 -0.000271 +P 11.71636 2.93988 11.70061 0.001661 0.000844 -0.000669 +P 5.86611 14.64407 5.84103 0.001894 -0.000584 -0.000453 +P 5.85981 5.85981 14.63747 -1.0e-5 -1.0e-5 0.000613 +P 2.93988 11.71636 11.70061 0.000844 0.001661 -0.000669 +P 11.72926 5.8536 2.9075 -0.002445 0.000935 0.005008 +P 11.71957 2.93345 5.83988 -0.001295 0.00288 -0.002049 +P 5.8536 11.72926 2.9075 0.000935 -0.002445 0.005008 +P 2.93345 11.71957 5.83988 0.00288 -0.001295 -0.002049 +P 5.85966 2.93386 11.70386 0.000184 0.00295 -0.001168 +P 2.93386 5.85966 11.70386 0.00295 0.000184 -0.001168 +P 5.85127 5.85127 2.90409 -0.002043 -0.002043 -0.00151 +P 5.86013 2.93205 5.8436 4.8e-5 0.001269 -0.001578 +P 2.93205 5.86013 5.8436 0.001269 4.8e-5 -0.001578 +P 14.71142 14.71142 8.75976 -0.006507 -0.006507 -0.006033 +P 14.67076 8.78823 14.64968 -0.001966 -0.004428 -0.000918 +P 8.78823 14.67076 14.64968 -0.004428 -0.001966 -0.000918 +P 14.67207 8.79967 2.89658 -0.004301 0.001385 0.004962 +P 14.64189 2.94134 8.7711 0.002241 0.001517 -0.001083 +P 8.79967 14.67207 2.89658 0.001385 -0.004301 0.004962 +P 8.79538 2.92626 14.63845 0.002712 0.000749 0.000124 +P 2.94134 14.64189 8.7711 0.001517 0.002241 -0.001083 +P 2.92626 8.79538 14.63845 0.000749 0.002712 0.000124 +P 8.77594 2.889 2.87479 -0.004417 0.006533 0.004683 +P 2.889 8.77594 2.87479 0.006533 -0.004417 0.004683 +P 2.90938 2.90938 8.75868 0.003422 0.003422 -0.006232 +P 0.01328 11.71952 8.7735 0.000787 0.000618 -0.002486 +P 0.0119 8.79282 11.7001 0.000546 0.000339 -0.000528 +P 11.71952 0.01328 8.7735 0.000618 0.000787 -0.002486 +P 8.79282 0.0119 11.7001 0.000339 0.000546 -0.000528 +P 11.72394 8.79197 0.00126 -0.000234 -0.001583 0.000981 +P 8.79197 11.72394 0.00126 -0.001583 -0.000234 0.000981 +P 0.00783 8.79191 5.84826 0.002245 0.001438 -0.0007 +P 0.00724 5.86646 8.77166 0.001553 0.000644 -0.002628 +P 8.79191 0.00783 5.84826 0.001438 0.002245 -0.0007 +P 5.86646 0.00724 8.77166 0.000644 0.001553 -0.002628 +P 8.79089 5.85804 17.5594 0.001625 0.001027 0.001631 +P 5.85804 8.79089 17.5594 0.001027 0.001625 0.001631 +P 14.65545 14.65545 14.6319 -4.1e-5 -4.1e-5 -0.000762 +P 14.64461 14.64461 2.92669 -0.000791 -0.000791 0.001962 +P 14.64666 2.94284 14.62613 -0.00021 0.000667 0.000384 +P 2.94284 14.64666 14.62613 0.000667 -0.00021 0.000384 +P 14.64575 2.93665 2.91698 0.001896 0.000368 -0.000387 +P 2.93665 14.64575 2.91698 0.000368 0.001896 -0.000387 +P 2.933 2.933 14.62052 0.000668 0.000668 -8.2e-5 +P 2.93251 2.93251 2.9175 0.001093 0.001093 0.001003 +P 0.02336 14.65377 11.70288 -0.000756 0.001352 -0.002778 +P 0.02229 11.72318 14.63612 -0.001222 -0.001983 0.000918 +P 14.65377 0.02336 11.70288 0.001352 -0.000756 -0.002778 +P 14.65147 11.7248 17.56074 0.002088 -0.000864 -0.0006 +P 11.72318 0.02229 14.63612 -0.001983 -0.001222 0.000918 +P 11.7248 14.65147 17.56074 -0.000864 0.002088 -0.0006 +P 0.01054 14.64541 5.8446 0.000453 0.002633 -0.000206 +P 14.64541 0.01054 5.8446 0.002633 0.000453 -0.000206 +P 0.00657 5.86326 14.62238 0.001963 0.002002 0.001521 +P 14.65371 5.8621 17.55363 0.00216 0.001411 0.000293 +P 0.00846 11.7228 2.92436 0.000948 -0.001087 -0.002258 +P 5.86326 0.00657 14.62238 0.002002 0.001963 0.001521 +P 5.8621 14.65371 17.55363 0.001411 0.00216 0.000293 +P 11.7228 0.00846 2.92436 -0.001087 0.000948 -0.002258 +P 0.00884 2.94118 11.69688 0.000901 0.000625 -0.0034 +P 11.72273 2.93102 17.5573 -0.000532 0.000225 0.001056 +P 0.00674 5.85806 2.92002 0.000985 0.000467 -0.00208 +P 2.94118 0.00884 11.69688 0.000625 0.000901 -0.0034 +P 0.00615 2.93479 5.84208 0.001576 -0.000414 -0.000705 +P 2.93102 11.72273 17.5573 0.000225 -0.000532 0.001056 +P 5.85806 0.00674 2.92002 0.000467 0.000985 -0.00208 +P 2.93479 0.00615 5.84208 -0.000414 0.001576 -0.000705 +P 5.85553 2.92725 17.54586 0.001204 1.0e-5 0.000651 +P 2.92725 5.85553 17.54586 1.0e-5 0.001204 0.000651 +P 0.02499 0.02499 8.76222 -0.0004 -0.0004 -0.00597 +P 0.00808 8.78819 17.54214 0.000971 -0.000256 0.001242 +P 8.78819 0.00808 17.54214 -0.000256 0.000971 0.001242 +P 0.01386 0.01386 14.62611 0.000224 0.000224 -0.00066 +P 0.013 14.64771 17.55681 0.000556 0.00015 0.000194 +P 14.64771 0.013 17.55681 0.00015 0.000556 0.000194 +P 0.00974 0.00974 2.91947 5.8e-5 5.8e-5 -0.000337 +P 0.00956 2.93618 17.55202 0.001111 0.001668 -0.000419 +P 2.93618 0.00956 17.55202 0.001668 0.001111 -0.000419 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64733004 stress="-6.7757 0.87732 0.42438 0.87732 -6.7757 0.42438 0.42438 0.42438 -6.22873" pbc="T T T" +In 10.43172 10.43172 10.46598 0.027319 0.027319 -0.019278 +In 10.32222 7.1722 7.14384 -0.002813 0.02228 0.003009 +In 7.1722 10.32222 7.14384 0.02228 -0.002813 0.003009 +In 7.22197 7.22197 10.37922 -0.020048 -0.020048 -0.016312 +In 13.1531 10.27372 7.35034 -0.001514 -0.002926 -0.00646 +In 13.17796 7.35521 10.23624 0.000497 -0.00549 0.003904 +In 10.27372 13.1531 7.35034 -0.002926 -0.001514 -0.00646 +In 10.26039 7.3278 13.21361 -0.000743 -0.000528 -0.002222 +In 7.35521 13.17796 10.23624 -0.00549 0.000497 0.003904 +In 7.3278 10.26039 13.21361 -0.000528 -0.000743 -0.002222 +In 10.2471 10.2471 4.38977 0.002229 0.002229 0.000381 +In 10.23799 4.39249 10.24025 0.002978 0.001728 0.002138 +In 4.39249 10.23799 10.24025 0.001728 0.002978 0.002138 +In 7.31898 7.31898 4.35665 -0.000401 -0.000401 0.002366 +In 7.31107 4.40338 7.31618 0.001482 -0.000127 -0.000756 +In 4.40338 7.31107 7.31618 -0.000127 0.001482 -0.000756 +In 13.29329 13.29329 10.26772 -0.005026 -0.005026 0.002048 +In 13.22765 10.27657 13.21358 -0.001141 0.00423 -0.003992 +In 10.27657 13.22765 13.21358 0.00423 -0.001141 -0.003992 +In 13.21397 7.33142 4.34203 -0.001377 -0.003903 0.001296 +In 13.17946 4.40354 7.3059 -0.00264 0.001529 -0.0026 +In 7.33142 13.21397 4.34203 -0.003903 -0.001377 0.001296 +In 4.40354 13.17946 7.3059 0.001529 -0.00264 -0.0026 +In 7.32085 4.3804 13.18989 -0.004005 0.001233 -0.002682 +In 4.3804 7.32085 13.18989 0.001233 -0.004005 -0.002682 +In 10.26223 4.32953 4.3054 0.004675 0.003955 0.001419 +In 4.32953 10.26223 4.3054 0.003955 0.004675 0.001419 +In 4.34971 4.34971 10.23735 0.00267 0.00267 0.005584 +In 16.11056 10.26508 10.24459 -0.000783 -0.001619 -0.001073 +In 10.26508 16.11056 10.24459 -0.001619 -0.000783 -0.001073 +In 10.2645 10.2645 16.10835 -0.000717 -0.000717 -0.002056 +In 16.10191 7.3305 7.30989 4.1e-5 -0.000963 0.000914 +In 13.18148 13.18148 4.39233 0.00014 0.00014 -0.001287 +In 13.18166 4.40398 13.16264 0.000631 -0.000858 -0.000303 +In 7.3305 16.10191 7.30989 -0.000963 4.1e-5 0.000914 +In 7.32102 7.32102 16.10585 0.000479 0.000479 -0.000859 +In 4.40398 13.18166 13.16264 -0.000858 0.000631 -0.000303 +In 10.25876 7.32175 1.45847 -0.000685 0.000505 -0.000177 +In 7.32175 10.25876 1.45847 0.000505 -0.000685 -0.000177 +In 10.25474 1.47506 7.30797 8.2e-5 0.000167 0.000766 +In 7.32414 1.47292 10.23875 0.00042 0.00081 -0.000578 +In 1.47506 10.25474 7.30797 0.000167 8.2e-5 0.000766 +In 1.47292 7.32414 10.23875 0.00081 0.00042 -0.000578 +In 4.39432 4.39432 4.3811 0.000998 0.000998 0.000378 +In 16.11012 13.17918 7.30578 0.000745 -0.001029 0.000293 +In 13.17918 16.11012 7.30578 -0.001029 0.000745 0.000293 +In 16.10792 7.32755 13.1586 -0.000577 -0.000738 0.000236 +In 13.19079 7.33106 16.10149 -0.001511 6.6e-5 -0.000363 +In 7.32755 16.10792 13.1586 -0.000738 -0.000577 0.000236 +In 7.33106 13.19079 16.10149 6.6e-5 -0.001511 -0.000363 +In 16.10647 10.26132 4.3892 0.000415 -0.000743 0.000505 +In 16.10432 4.40595 10.23586 2.8e-5 -0.001066 0.000488 +In 10.26132 16.10647 4.3892 -0.000743 0.000415 0.000505 +In 10.25572 4.39219 16.10133 -0.000896 0.001051 -5.6e-5 +In 4.40595 16.10432 10.23586 -0.001066 2.8e-5 0.000488 +In 4.39219 10.25572 16.10133 0.001051 -0.000896 -5.6e-5 +In 13.18458 10.26257 1.46038 -0.00058 -0.000698 -0.000228 +In 10.26257 13.18458 1.46038 -0.000698 -0.00058 -0.000228 +In 13.18251 1.47682 10.23704 -0.000765 -0.000145 0.000295 +In 10.25682 1.4727 13.16506 -0.000172 -9.4e-5 -0.000403 +In 1.47682 13.18251 10.23704 -0.000145 -0.000765 0.000295 +In 1.4727 10.25682 13.16506 -9.4e-5 -0.000172 -0.000403 +In 7.31838 4.38892 1.44518 3.7e-5 0.001731 0.001205 +In 7.32282 1.46443 4.38386 0.00038 0.000769 0.001143 +In 4.38892 7.31838 1.44518 0.001731 3.7e-5 0.001205 +In 4.39934 1.46529 7.30463 0.001354 0.000468 0.001175 +In 1.46443 7.32282 4.38386 0.000769 0.00038 0.001143 +In 1.46529 4.39934 7.30463 0.000468 0.001354 0.001175 +In 16.13143 13.19462 13.17899 -0.001932 0.001091 -0.001294 +In 13.19462 16.13143 13.17899 0.001091 -0.001932 -0.001294 +In 13.19702 13.19702 16.10323 -0.001579 -0.001579 -0.002352 +In 16.10485 4.39708 4.38294 -0.000654 0.001301 0.000346 +In 4.39708 16.10485 4.38294 0.001301 -0.000654 0.000346 +In 4.39121 4.39121 16.08885 0.000962 0.000962 4.3e-5 +In 13.18999 4.39752 1.44745 -0.000946 -0.000937 0.002265 +In 13.18871 1.47295 4.38212 -0.002721 0.000803 0.0001 +In 4.39752 13.18999 1.44745 -0.000937 -0.000946 0.002265 +In 1.47295 13.18871 4.38212 0.000803 -0.002721 0.0001 +In 4.40076 1.46897 13.16373 -0.001035 0.00146 6.0e-6 +In 1.46897 4.40076 13.16373 0.00146 -0.001035 6.0e-6 +In 16.14678 16.14678 10.24548 -0.000822 -0.000822 0.003116 +In 16.1177 10.26452 16.09945 -0.001225 0.001418 -0.000423 +In 10.26452 16.1177 16.09945 0.001418 -0.001225 -0.000423 +In 16.1221 7.32429 1.44701 -0.000792 -0.001394 0.001646 +In 16.1048 1.4763 7.3071 -0.000774 0.000604 0.000758 +In 7.32429 16.1221 1.44701 -0.001394 -0.000792 0.001646 +In 1.4763 16.1048 7.3071 0.000604 -0.000774 0.000758 +In 7.32379 1.46727 16.08748 -0.001826 0.001005 0.000733 +In 1.46727 7.32379 16.08748 0.001005 -0.001826 0.000733 +In 10.26265 1.44667 1.43739 0.00195 0.001198 0.001607 +In 1.44667 10.26265 1.43739 0.001198 0.00195 0.001607 +In 1.4687 1.4687 10.24031 0.00012 0.00012 0.003322 +In 16.10926 16.10926 4.38455 -0.000184 -0.000184 -0.000643 +In 16.11122 4.40145 16.0883 0.00029 -0.001701 0.001383 +In 16.11095 13.18845 1.46328 0.000486 -0.000597 -0.000973 +In 4.40145 16.11122 16.0883 -0.001701 0.00029 0.001383 +In 13.18845 16.11095 1.46328 -0.000597 0.000486 -0.000973 +In 16.11325 1.48319 13.16727 -8.9e-5 -0.002751 0.000369 +In 13.18969 1.48055 16.09346 0.000254 -0.001923 0.000588 +In 1.48319 16.11325 13.16727 -0.002751 -8.9e-5 0.000369 +In 1.48055 13.18969 16.09346 -0.001923 0.000254 0.000588 +In 4.39685 1.47013 1.45685 -0.000613 -0.000175 -2.1e-5 +In 1.47013 4.39685 1.45685 -0.000175 -0.000613 -2.1e-5 +In 1.4713 1.4713 4.38295 -6.7e-5 -6.7e-5 7.7e-5 +In 16.1157 16.1157 16.09582 -0.00059 -0.00059 -9.8e-5 +In 16.11077 1.47467 1.45717 0.000104 -0.000349 -3.0e-6 +In 1.47467 16.11077 1.45717 -0.000349 0.000104 -3.0e-6 +In 1.4746 1.4746 16.09067 -0.000102 -0.000102 0.000578 +P 9.67266 9.67266 8.26025 0.012435 0.012435 0.028292 +P 8.1499 8.1499 8.26246 -0.035599 -0.035599 0.018 +P 11.84535 11.84535 8.84946 -0.006718 -0.006718 -0.008099 +P 11.77042 8.78158 11.79095 -0.00347 0.002023 -0.00623 +P 8.78158 11.77042 11.79095 0.002023 -0.00347 -0.00623 +P 11.75885 8.78236 5.81083 0.000645 0.00219 5.7e-5 +P 11.71176 5.86408 8.79087 -0.003585 0.00542 -0.005441 +P 8.78236 11.75885 5.81083 0.00219 0.000645 5.7e-5 +P 8.81052 5.84298 11.75558 -0.002847 0.002818 -0.003794 +P 5.86408 11.71176 8.79087 0.00542 -0.003585 -0.005441 +P 5.84298 8.81052 11.75558 0.002818 -0.002847 -0.003794 +P 8.77297 5.76245 5.73783 0.002017 0.007855 0.008223 +P 5.76245 8.77297 5.73783 0.007855 0.002017 0.008223 +P 5.80284 5.80284 8.79939 -0.000415 -0.000415 -0.008029 +P 14.6461 8.80281 8.77657 -0.001365 -0.00072 0.001142 +P 8.80281 14.6461 8.77657 -0.00072 -0.001365 0.001142 +P 8.79296 8.79296 14.65907 0.000491 0.000491 -0.001214 +P 8.79013 8.79013 2.914 0.00075 0.00075 0.000316 +P 8.78378 2.93699 8.76942 0.001144 0.000937 0.001263 +P 2.93699 8.78378 8.76942 0.000937 0.001144 0.001263 +P 14.6692 11.73727 11.72118 -6.2e-5 -0.000479 -0.001677 +P 11.73727 14.6692 11.72118 -0.000479 -6.2e-5 -0.001677 +P 11.73091 11.73091 14.64926 -0.000826 -0.000826 -0.001099 +P 14.63415 11.71022 5.85743 0.001204 0.00203 -5.4e-5 +P 11.71022 14.63415 5.85743 0.00203 0.001204 -5.4e-5 +P 14.63518 5.87135 11.69392 0.002083 -0.001718 0.001986 +P 11.72894 5.85522 14.64903 0.00071 -0.00039 -0.001161 +P 5.87135 14.63518 11.69392 -0.001718 0.002083 0.001986 +P 5.85522 11.72894 14.64903 -0.00039 0.00071 -0.001161 +P 14.64404 5.8662 5.84101 -6.9e-5 9.0e-5 0.000462 +P 11.71631 11.71631 2.92914 0.001067 0.001067 -0.001114 +P 11.71644 2.93992 11.70058 0.001437 -0.000168 0.001031 +P 5.8662 14.64404 5.84101 9.0e-5 -6.9e-5 0.000462 +P 5.85981 5.85981 14.63749 0.000207 0.000207 0.000104 +P 2.93992 11.71644 11.70058 -0.000168 0.001437 0.001031 +P 11.72914 5.85365 2.90774 -0.000417 0.001625 -0.000172 +P 11.7195 2.93358 5.83978 -0.000363 0.000465 0.000258 +P 5.85365 11.72914 2.90774 0.001625 -0.000417 -0.000172 +P 2.93358 11.7195 5.83978 0.000465 -0.000363 0.000258 +P 5.85967 2.934 11.70381 0.000509 -0.000392 0.000208 +P 2.934 5.85967 11.70381 -0.000392 0.000509 0.000208 +P 5.85117 5.85117 2.90402 -0.000221 -0.000221 -0.000692 +P 5.86013 2.93211 5.84352 0.000147 0.00082 0.000161 +P 2.93211 5.86013 5.84352 0.00082 0.000147 0.000161 +P 14.71111 14.71111 8.75947 -0.003236 -0.003236 0.000153 +P 14.67066 8.78801 14.64964 -0.003013 0.000299 -0.002439 +P 8.78801 14.67066 14.64964 0.000299 -0.003013 -0.002439 +P 14.67187 8.79973 2.89682 -0.00265 -0.000218 0.002397 +P 14.642 2.94141 8.77105 -0.000939 0.001631 -1.9e-5 +P 8.79973 14.67187 2.89682 -0.000218 -0.00265 0.002397 +P 8.79551 2.92629 14.63846 -0.000398 0.001688 -0.001592 +P 2.94141 14.642 8.77105 0.001631 -0.000939 -1.9e-5 +P 2.92629 8.79551 14.63846 0.001688 -0.000398 -0.001592 +P 8.77572 2.88932 2.87501 8.7e-5 0.003588 0.002398 +P 2.88932 8.77572 2.87501 0.003588 8.7e-5 0.002398 +P 2.90954 2.90954 8.75837 0.002065 0.002065 0.000917 +P 0.01331 11.71955 8.77338 4.5e-5 0.000309 0.000285 +P 0.01193 8.79284 11.70007 -0.000165 -6.5e-5 0.000316 +P 11.71955 0.01331 8.77338 0.000309 4.5e-5 0.000285 +P 8.79284 0.01193 11.70007 -6.5e-5 -0.000165 0.000316 +P 11.72392 8.79189 0.0013 -0.000537 -0.000288 -0.000437 +P 8.79189 11.72392 0.0013 -0.000288 -0.000537 -0.000437 +P 0.00794 8.79198 5.84822 0.000865 0.000473 0.000319 +P 0.00732 5.86649 8.77153 0.000441 -0.000313 0.000735 +P 8.79198 0.00794 5.84822 0.000473 0.000865 0.000319 +P 5.86649 0.00732 8.77153 -0.000313 0.000441 0.000735 +P 8.79097 5.85809 17.55948 0.000557 0.000779 0.000219 +P 5.85809 8.79097 17.55948 0.000779 0.000557 0.000219 +P 14.65545 14.65545 14.63187 -0.000432 -0.000432 -0.000541 +P 14.64458 14.64458 2.92678 -0.000335 -0.000335 -0.000841 +P 14.64665 2.94287 14.62614 3.4e-5 -0.000892 -0.000199 +P 2.94287 14.64665 14.62614 -0.000892 3.4e-5 -0.000199 +P 14.64584 2.93666 2.91696 0.000586 -0.000451 0.000201 +P 2.93666 14.64584 2.91696 -0.000451 0.000586 0.000201 +P 2.93303 2.93303 14.62052 0.000331 0.000331 0.000271 +P 2.93257 2.93257 2.91754 0.000404 0.000404 0.000236 +P 0.02332 14.65383 11.70274 -0.000266 -0.000736 -0.00027 +P 0.02223 11.72308 14.63616 -0.001406 0.000406 -0.001441 +P 14.65383 0.02332 11.70274 -0.000736 -0.000266 -0.00027 +P 14.65157 11.72476 17.56071 -0.000605 0.000375 -0.000723 +P 11.72308 0.02223 14.63616 0.000406 -0.001406 -0.001441 +P 11.72476 14.65157 17.56071 0.000375 -0.000605 -0.000723 +P 0.01056 14.64554 5.84459 0.000552 2.7e-5 -0.000332 +P 14.64554 0.01056 5.84459 2.7e-5 0.000552 -0.000332 +P 0.00667 5.86336 14.62245 0.000731 -0.000539 -0.000232 +P 14.65382 5.86216 17.55364 -0.000777 -0.000227 -4.5e-5 +P 0.0085 11.72275 2.92426 -0.000476 -0.000146 -0.000767 +P 5.86336 0.00667 14.62245 -0.000539 0.000731 -0.000232 +P 5.86216 14.65382 17.55364 -0.000227 -0.000777 -4.5e-5 +P 11.72275 0.0085 2.92426 -0.000146 -0.000476 -0.000767 +P 0.00889 2.94121 11.69671 -0.00053 0.000274 0.00057 +P 11.72271 2.93103 17.55735 0.000398 0.000668 -0.000631 +P 0.00679 5.85809 2.91992 0.000865 -3.9e-5 -0.000322 +P 2.94121 0.00889 11.69671 0.000274 -0.00053 0.00057 +P 0.00623 2.93477 5.84204 0.000212 0.00046 0.000109 +P 2.93103 11.72271 17.55735 0.000668 0.000398 -0.000631 +P 5.85809 0.00679 2.91992 -3.9e-5 0.000865 -0.000322 +P 2.93477 0.00623 5.84204 0.00046 0.000212 0.000109 +P 5.85559 2.92725 17.5459 0.000115 0.000914 0.000563 +P 2.92725 5.85559 17.5459 0.000914 0.000115 0.000563 +P 0.02497 0.02497 8.76193 -0.000554 -0.000554 0.0002 +P 0.00813 8.78818 17.5422 0.000103 0.000597 0.000677 +P 8.78818 0.00813 17.5422 0.000597 0.000103 0.000677 +P 0.01387 0.01387 14.62608 -0.000205 -0.000205 0.000379 +P 0.01303 14.64772 17.55682 -0.00034 0.00058 -0.000192 +P 14.64772 0.01303 17.55682 0.00058 -0.00034 -0.000192 +P 0.00974 0.00974 2.91946 -0.000161 -0.000161 -0.000762 +P 0.00962 2.93627 17.552 0.000499 -0.000382 -0.000137 +P 2.93627 0.00962 17.552 -0.000382 0.000499 -0.000137 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64732767 stress="-6.77309 0.87761 0.42417 0.87761 -6.77309 0.42417 0.42417 0.42417 -6.22903" pbc="T T T" +In 10.43182 10.43182 10.46606 0.02688 0.02688 -0.02146 +In 10.32219 7.1723 7.14387 -0.002481 0.021777 0.002742 +In 7.1723 10.32219 7.14387 0.021777 -0.002481 0.002742 +In 7.2219 7.2219 10.37925 -0.019741 -0.019741 -0.017442 +In 13.15308 10.27372 7.35032 -0.001336 -0.003035 -0.00636 +In 13.17796 7.3552 10.23626 0.000507 -0.00545 0.003689 +In 10.27372 13.15308 7.35032 -0.003035 -0.001336 -0.00636 +In 10.26039 7.3278 13.21361 -0.000787 -0.00033 -0.002177 +In 7.3552 13.17796 10.23626 -0.00545 0.000507 0.003689 +In 7.3278 10.26039 13.21361 -0.00033 -0.000787 -0.002177 +In 10.2471 10.2471 4.38977 0.002217 0.002217 0.000411 +In 10.238 4.39249 10.24026 0.002943 0.001767 0.001924 +In 4.39249 10.238 10.24026 0.001767 0.002943 0.001924 +In 7.31898 7.31898 4.35666 -0.000467 -0.000467 0.00224 +In 7.31107 4.40339 7.31618 0.001575 -0.000204 -0.000869 +In 4.40339 7.31107 7.31618 -0.000204 0.001575 -0.000869 +In 13.29331 13.29331 10.26777 -0.005479 -0.005479 0.001248 +In 13.22764 10.2766 13.21357 -0.001159 0.003679 -0.003839 +In 10.2766 13.22764 13.21357 0.003679 -0.001159 -0.003839 +In 13.21397 7.3314 4.34202 -0.001495 -0.003608 0.001539 +In 13.17945 4.40354 7.3059 -0.002561 0.001521 -0.00261 +In 7.3314 13.21397 4.34202 -0.003608 -0.001495 0.001539 +In 4.40354 13.17945 7.3059 0.001521 -0.002561 -0.00261 +In 7.32083 4.3804 13.18987 -0.003612 0.001201 -0.002513 +In 4.3804 7.32083 13.18987 0.001201 -0.003612 -0.002513 +In 10.26228 4.32953 4.30538 0.004148 0.004178 0.001726 +In 4.32953 10.26228 4.30538 0.004178 0.004148 0.001726 +In 4.3497 4.3497 10.2374 0.002879 0.002879 0.004994 +In 16.11055 10.26508 10.2446 -0.000661 -0.001616 -0.001229 +In 10.26508 16.11055 10.2446 -0.001616 -0.000661 -0.001229 +In 10.2645 10.2645 16.10833 -0.000749 -0.000749 -0.001783 +In 16.10191 7.33049 7.3099 6.9e-5 -0.000827 0.000862 +In 13.18148 13.18148 4.39233 0.000177 0.000177 -0.001147 +In 13.18166 4.40398 13.16264 0.00067 -0.000849 -0.000287 +In 7.33049 16.10191 7.3099 -0.000827 6.9e-5 0.000862 +In 7.32102 7.32102 16.10584 0.000525 0.000525 -0.000691 +In 4.40398 13.18166 13.16264 -0.000849 0.00067 -0.000287 +In 10.25876 7.32175 1.45846 -0.000738 0.000552 -0.000117 +In 7.32175 10.25876 1.45846 0.000552 -0.000738 -0.000117 +In 10.25474 1.47506 7.30798 4.1e-5 0.000196 0.000726 +In 7.32413 1.47292 10.23875 0.000472 0.000761 -0.000735 +In 1.47506 10.25474 7.30798 0.000196 4.1e-5 0.000726 +In 1.47292 7.32413 10.23875 0.000761 0.000472 -0.000735 +In 4.39432 4.39432 4.3811 0.000917 0.000917 0.000332 +In 16.11012 13.17917 7.30578 0.000751 -0.000915 0.000225 +In 13.17917 16.11012 7.30578 -0.000915 0.000751 0.000225 +In 16.10791 7.32754 13.1586 -0.000541 -0.0007 0.000308 +In 13.19078 7.33106 16.10148 -0.001442 8.4e-5 -0.000324 +In 7.32754 16.10791 13.1586 -0.0007 -0.000541 0.000308 +In 7.33106 13.19078 16.10148 8.4e-5 -0.001442 -0.000324 +In 16.10647 10.26132 4.3892 0.000393 -0.000704 0.000519 +In 16.10432 4.40594 10.23587 8.6e-5 -0.001005 0.000262 +In 10.26132 16.10647 4.3892 -0.000704 0.000393 0.000519 +In 10.25572 4.39219 16.10133 -0.000938 0.001011 -3.3e-5 +In 4.40594 16.10432 10.23587 -0.001005 8.6e-5 0.000262 +In 4.39219 10.25572 16.10133 0.001011 -0.000938 -3.3e-5 +In 13.18458 10.26256 1.46038 -0.000517 -0.000695 -0.000185 +In 10.26256 13.18458 1.46038 -0.000695 -0.000517 -0.000185 +In 13.1825 1.47681 10.23704 -0.000702 -8.8e-5 8.8e-5 +In 10.25682 1.4727 13.16506 -0.0002 -8.5e-5 -0.000372 +In 1.47681 13.1825 10.23704 -8.8e-5 -0.000702 8.8e-5 +In 1.4727 10.25682 13.16506 -8.5e-5 -0.0002 -0.000372 +In 7.31838 4.38892 1.44518 4.0e-6 0.001677 0.001158 +In 7.32282 1.46443 4.38386 0.000334 0.000749 0.001032 +In 4.38892 7.31838 1.44518 0.001677 4.0e-6 0.001158 +In 4.39934 1.46529 7.30464 0.001296 0.000487 0.000941 +In 1.46443 7.32282 4.38386 0.000749 0.000334 0.001032 +In 1.46529 4.39934 7.30464 0.000487 0.001296 0.000941 +In 16.13142 13.19462 13.17899 -0.001751 0.000924 -0.001204 +In 13.19462 16.13142 13.17899 0.000924 -0.001751 -0.001204 +In 13.19701 13.19701 16.10322 -0.001476 -0.001476 -0.00213 +In 16.10484 4.39709 4.38294 -0.00056 0.001258 0.000371 +In 4.39709 16.10484 4.38294 0.001258 -0.00056 0.000371 +In 4.39122 4.39122 16.08884 0.0009 0.0009 0.000192 +In 13.18998 4.39751 1.44745 -0.000889 -0.000879 0.002218 +In 13.18869 1.47296 4.38212 -0.002605 0.000758 0.000127 +In 4.39751 13.18998 1.44745 -0.000879 -0.000889 0.002218 +In 1.47296 13.18869 4.38212 0.000758 -0.002605 0.000127 +In 4.40075 1.46898 13.16373 -0.000914 0.001313 5.5e-5 +In 1.46898 4.40075 13.16373 0.001313 -0.000914 5.5e-5 +In 16.14678 16.14678 10.24551 -0.00087 -0.00087 0.002647 +In 16.1177 10.26453 16.09945 -0.001191 0.00119 -0.000403 +In 10.26453 16.1177 16.09945 0.00119 -0.001191 -0.000403 +In 16.1221 7.32428 1.44702 -0.000758 -0.00111 0.001612 +In 16.1048 1.4763 7.3071 -0.00068 0.000612 0.00061 +In 7.32428 16.1221 1.44702 -0.00111 -0.000758 0.001612 +In 1.4763 16.1048 7.3071 0.000612 -0.00068 0.00061 +In 7.32378 1.46727 16.08748 -0.001543 0.000993 0.000761 +In 1.46727 7.32378 16.08748 0.000993 -0.001543 0.000761 +In 10.26267 1.44667 1.43739 0.001515 0.001276 0.00159 +In 1.44667 10.26267 1.43739 0.001276 0.001515 0.00159 +In 1.4687 1.4687 10.24034 0.000167 0.000167 0.002924 +In 16.10926 16.10926 4.38455 -0.000173 -0.000173 -0.000619 +In 16.11122 4.40144 16.0883 0.000299 -0.001561 0.001309 +In 16.11095 13.18845 1.46328 0.000428 -0.000522 -0.000863 +In 4.40144 16.11122 16.0883 -0.001561 0.000299 0.001309 +In 13.18845 16.11095 1.46328 -0.000522 0.000428 -0.000863 +In 16.11325 1.48317 13.16727 -7.8e-5 -0.002467 0.000325 +In 13.18969 1.48054 16.09346 0.000196 -0.001799 0.000557 +In 1.48317 16.11325 13.16727 -0.002467 -7.8e-5 0.000325 +In 1.48054 13.18969 16.09346 -0.001799 0.000196 0.000557 +In 4.39685 1.47013 1.45685 -0.000589 -9.5e-5 4.3e-5 +In 1.47013 4.39685 1.45685 -9.5e-5 -0.000589 4.3e-5 +In 1.4713 1.4713 4.38295 -3.8e-5 -3.8e-5 6.1e-5 +In 16.1157 16.1157 16.09582 -0.0005 -0.0005 -3.6e-5 +In 16.11077 1.47467 1.45717 0.000152 -0.00032 2.9e-5 +In 1.47467 16.11077 1.45717 -0.00032 0.000152 2.9e-5 +In 1.47459 1.47459 16.09067 -0.000109 -0.000109 0.000618 +P 9.6725 9.6725 8.26019 0.016278 0.016278 0.03068 +P 8.15001 8.15001 8.2624 -0.039287 -0.039287 0.019848 +P 11.84529 11.84529 8.84941 -0.005784 -0.005784 -0.007259 +P 11.7704 8.78159 11.79091 -0.003142 0.001796 -0.005811 +P 8.78159 11.7704 11.79091 0.001796 -0.003142 -0.005811 +P 11.75883 8.78238 5.81086 0.00092 0.002005 -0.000459 +P 11.71177 5.86408 8.79086 -0.003831 0.005613 -0.005383 +P 8.78238 11.75883 5.81086 0.002005 0.00092 -0.000459 +P 8.81051 5.843 11.75556 -0.002779 0.002591 -0.003615 +P 5.86408 11.71177 8.79086 0.005613 -0.003831 -0.005383 +P 5.843 8.81051 11.75556 0.002591 -0.002779 -0.003615 +P 8.77295 5.76248 5.73787 0.002644 0.007536 0.007877 +P 5.76248 8.77295 5.73787 0.007536 0.002644 0.007877 +P 5.80287 5.80287 8.79934 -0.001043 -0.001043 -0.007518 +P 14.64611 8.80281 8.77657 -0.00154 -0.000737 0.001116 +P 8.80281 14.64611 8.77657 -0.000737 -0.00154 0.001116 +P 8.79297 8.79297 14.65907 0.000445 0.000445 -0.0013 +P 8.79013 8.79013 2.914 0.000756 0.000756 0.000339 +P 8.78378 2.93699 8.76942 0.001155 0.000994 0.001334 +P 2.93699 8.78378 8.76942 0.000994 0.001155 0.001334 +P 14.66919 11.73727 11.72117 9.7e-5 -0.000469 -0.001569 +P 11.73727 14.66919 11.72117 -0.000469 9.7e-5 -0.001569 +P 11.73091 11.73091 14.64926 -0.000812 -0.000812 -0.001117 +P 14.63416 11.71023 5.85743 0.001085 0.001906 -8.9e-5 +P 11.71023 14.63416 5.85743 0.001906 0.001085 -8.9e-5 +P 14.63518 5.87135 11.69392 0.002029 -0.001804 0.00207 +P 11.72894 5.85522 14.64903 0.000655 -0.000385 -0.001268 +P 5.87135 14.63518 11.69392 -0.001804 0.002029 0.00207 +P 5.85522 11.72894 14.64903 -0.000385 0.000655 -0.001268 +P 14.64404 5.8662 5.84101 -5.4e-5 5.0e-6 0.000484 +P 11.71632 11.71632 2.92914 0.001048 0.001048 -0.001148 +P 11.71645 2.93993 11.70057 0.001423 -0.000213 0.001099 +P 5.8662 14.64404 5.84101 5.0e-6 -5.4e-5 0.000484 +P 5.85981 5.85981 14.6375 0.000206 0.000206 7.1e-5 +P 2.93993 11.71645 11.70057 -0.000213 0.001423 0.001099 +P 11.72914 5.85365 2.90775 -0.00032 0.001627 -0.000379 +P 11.7195 2.93359 5.83978 -0.000317 0.000365 0.000334 +P 5.85365 11.72914 2.90775 0.001627 -0.00032 -0.000379 +P 2.93359 11.7195 5.83978 0.000365 -0.000317 0.000334 +P 5.85967 2.93401 11.70381 0.000504 -0.000522 0.00027 +P 2.93401 5.85967 11.70381 -0.000522 0.000504 0.00027 +P 5.85117 5.85117 2.90402 -0.000152 -0.000152 -0.000665 +P 5.86013 2.93212 5.84352 0.000149 0.000801 0.000233 +P 2.93212 5.86013 5.84352 0.000801 0.000149 0.000233 +P 14.71109 14.71109 8.75946 -0.003107 -0.003107 0.000425 +P 14.67066 8.78801 14.64963 -0.003062 0.000494 -0.00251 +P 8.78801 14.67066 14.64963 0.000494 -0.003062 -0.00251 +P 14.67186 8.79974 2.89683 -0.002583 -0.000299 0.002287 +P 14.642 2.94142 8.77105 -0.001072 0.001627 2.7e-5 +P 8.79974 14.67186 2.89683 -0.000299 -0.002583 0.002287 +P 8.79552 2.92629 14.63846 -0.000534 0.001725 -0.001665 +P 2.94142 14.642 8.77105 0.001627 -0.001072 2.7e-5 +P 2.92629 8.79552 14.63846 0.001725 -0.000534 -0.001665 +P 8.77572 2.88933 2.87502 0.000284 0.003463 0.002301 +P 2.88933 8.77572 2.87502 0.003463 0.000284 0.002301 +P 2.90955 2.90955 8.75836 0.002008 0.002008 0.001223 +P 0.01332 11.71955 8.77338 1.1e-5 0.000291 0.000396 +P 0.01193 8.79284 11.70007 -0.000197 -8.3e-5 0.000346 +P 11.71955 0.01332 8.77338 0.000291 1.1e-5 0.000396 +P 8.79284 0.01193 11.70007 -8.3e-5 -0.000197 0.000346 +P 11.72392 8.79189 0.00131 -0.000554 -0.000243 -0.000499 +P 8.79189 11.72392 0.00131 -0.000243 -0.000554 -0.000499 +P 0.00795 8.79198 5.84822 0.000808 0.000429 0.000353 +P 0.00732 5.86649 8.77152 0.000395 -0.000359 0.000868 +P 8.79198 0.00795 5.84822 0.000429 0.000808 0.000353 +P 5.86649 0.00732 8.77152 -0.000359 0.000395 0.000868 +P 8.79098 5.85809 17.55948 0.000513 0.000766 0.000158 +P 5.85809 8.79098 17.55948 0.000766 0.000513 0.000158 +P 14.65545 14.65545 14.63186 -0.000453 -0.000453 -0.000544 +P 14.64457 14.64457 2.92679 -0.000321 -0.000321 -0.000959 +P 14.64665 2.94287 14.62614 4.0e-5 -0.000966 -0.000223 +P 2.94287 14.64665 14.62614 -0.000966 4.0e-5 -0.000223 +P 14.64584 2.93666 2.91696 0.000515 -0.000481 0.000223 +P 2.93666 14.64584 2.91696 -0.000481 0.000515 0.000223 +P 2.93303 2.93303 14.62052 0.000318 0.000318 0.000267 +P 2.93257 2.93257 2.91755 0.000367 0.000367 0.000199 +P 0.02332 14.65383 11.70274 -0.000258 -0.000822 -0.000159 +P 0.02222 11.72308 14.63617 -0.001424 0.000504 -0.001537 +P 14.65383 0.02332 11.70274 -0.000822 -0.000258 -0.000159 +P 14.65157 11.72476 17.56071 -0.000716 0.000421 -0.000736 +P 11.72308 0.02222 14.63617 0.000504 -0.001424 -0.001537 +P 11.72476 14.65157 17.56071 0.000421 -0.000716 -0.000736 +P 0.01056 14.64554 5.84459 0.000552 -9.3e-5 -0.000338 +P 14.64554 0.01056 5.84459 -9.3e-5 0.000552 -0.000338 +P 0.00667 5.86336 14.62245 0.000684 -0.000651 -0.000306 +P 14.65382 5.86217 17.55365 -0.000897 -0.000304 -5.2e-5 +P 0.0085 11.72275 2.92425 -0.000527 -0.000112 -0.000709 +P 5.86336 0.00667 14.62245 -0.000651 0.000684 -0.000306 +P 5.86217 14.65382 17.55365 -0.000304 -0.000897 -5.2e-5 +P 11.72275 0.0085 2.92425 -0.000112 -0.000527 -0.000709 +P 0.00889 2.94121 11.69671 -0.000584 0.000252 0.00073 +P 11.72271 2.93103 17.55735 0.000436 0.000678 -0.000686 +P 0.00679 5.85809 2.91991 0.000846 -6.5e-5 -0.000253 +P 2.94121 0.00889 11.69671 0.000252 -0.000584 0.00073 +P 0.00623 2.93477 5.84204 0.000148 0.000493 0.000142 +P 2.93103 11.72271 17.55735 0.000678 0.000436 -0.000686 +P 5.85809 0.00679 2.91991 -6.5e-5 0.000846 -0.000253 +P 2.93477 0.00623 5.84204 0.000493 0.000148 0.000142 +P 5.85559 2.92725 17.5459 6.8e-5 0.000945 0.000547 +P 2.92725 5.85559 17.5459 0.000945 6.8e-5 0.000547 +P 0.02497 0.02497 8.76192 -0.000565 -0.000565 0.000467 +P 0.00813 8.78817 17.54221 6.5e-5 0.00063 0.000657 +P 8.78817 0.00813 17.54221 0.00063 6.5e-5 0.000657 +P 0.01387 0.01387 14.62608 -0.000231 -0.000231 0.000415 +P 0.01303 14.64772 17.55682 -0.00038 0.000589 -0.000209 +P 14.64772 0.01303 17.55682 0.000589 -0.00038 -0.000209 +P 0.00974 0.00974 2.91945 -0.000176 -0.000176 -0.000781 +P 0.00962 2.93627 17.552 0.000468 -0.00047 -0.000128 +P 2.93627 0.00962 17.552 -0.00047 0.000468 -0.000128 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64776246 stress="-6.77873 0.87186 0.42322 0.87186 -6.77873 0.42322 0.42322 0.42322 -6.22166" pbc="T T T" +In 10.43366 10.43366 10.46544 0.018148 0.018148 -0.009689 +In 10.32189 7.17389 7.14414 -0.003519 0.017668 0.005975 +In 7.17389 10.32189 7.14414 0.017668 -0.003519 0.005975 +In 7.22054 7.22054 10.37854 -0.015181 -0.015181 -0.004831 +In 13.15291 10.27356 7.34993 0.00265 -0.003838 -0.00535 +In 13.17798 7.35483 10.23655 5.0e-6 -0.003933 0.00154 +In 10.27356 13.15291 7.34993 -0.003838 0.00265 -0.00535 +In 10.26034 7.32775 13.21348 -0.00102 0.001075 -0.003138 +In 7.35483 13.17798 10.23655 -0.003933 5.0e-6 0.00154 +In 7.32775 10.26034 13.21348 0.001075 -0.00102 -0.003138 +In 10.24725 10.24725 4.3898 0.001832 0.001832 -0.00053 +In 10.23819 4.39259 10.24043 0.00232 0.002781 0.000195 +In 4.39259 10.23819 10.24043 0.002781 0.00232 0.000195 +In 7.31897 7.31897 4.35683 -0.000609 -0.000609 0.001631 +In 7.31115 4.40341 7.31615 0.003149 -0.0014 -0.001813 +In 4.40341 7.31115 7.31615 -0.0014 0.003149 -0.001813 +In 13.29315 13.29315 10.26812 -0.007824 -0.007824 -0.00539 +In 13.22758 10.27692 13.21332 -0.001865 -0.000933 -0.0035 +In 10.27692 13.22758 13.21332 -0.000933 -0.001865 -0.0035 +In 13.21393 7.3311 4.34204 -0.002106 -0.000855 0.002765 +In 13.17927 4.40364 7.30575 -0.002135 0.001744 -0.000972 +In 7.3311 13.21393 4.34204 -0.000855 -0.002106 0.002765 +In 4.40364 13.17927 7.30575 0.001744 -0.002135 -0.000972 +In 7.32054 4.38048 13.18969 0.00013 0.001502 -0.001798 +In 4.38048 7.32054 13.18969 0.001502 0.00013 -0.001798 +In 10.26269 4.32969 4.30538 -0.001591 0.006447 0.005008 +In 4.32969 10.26269 4.30538 0.006447 -0.001591 0.005008 +In 4.3498 4.3498 10.23789 0.00354 0.00354 -0.000638 +In 16.11049 10.26498 10.24455 4.8e-5 -0.001662 -0.001797 +In 10.26498 16.11049 10.24455 -0.001662 4.8e-5 -0.001797 +In 10.26446 10.26446 16.10819 -0.000858 -0.000858 -0.000719 +In 16.1019 7.33041 7.30996 0.000231 0.000359 0.000842 +In 13.18149 13.18149 4.39224 0.000479 0.000479 -0.000742 +In 13.18169 4.40392 13.16262 0.001074 -0.000772 0.000306 +In 7.33041 16.1019 7.30996 0.000359 0.000231 0.000842 +In 7.32104 7.32104 16.10578 0.000991 0.000991 -0.000398 +In 4.40392 13.18169 13.16262 -0.000772 0.001074 0.000306 +In 10.25873 7.32177 1.45844 -0.000949 0.001135 5.8e-5 +In 7.32177 10.25873 1.45844 0.001135 -0.000949 5.8e-5 +In 10.25475 1.47506 7.30803 -0.000192 0.00063 0.000742 +In 7.32415 1.47297 10.23874 0.000997 0.000469 -0.001084 +In 1.47506 10.25475 7.30803 0.00063 -0.000192 0.000742 +In 1.47297 7.32415 10.23874 0.000469 0.000997 -0.001084 +In 4.39438 4.39438 4.38112 0.000611 0.000611 4.7e-5 +In 16.11015 13.17909 7.3058 0.001087 0.000522 0.000291 +In 13.17909 16.11015 7.3058 0.000522 0.001087 0.000291 +In 16.10786 7.32749 13.15861 0.000158 2.4e-5 0.001102 +In 13.19067 7.33107 16.10144 -0.000532 0.000138 -0.000246 +In 7.32749 16.10786 13.15861 2.4e-5 0.000158 0.001102 +In 7.33107 13.19067 16.10144 0.000138 -0.000532 -0.000246 +In 16.1065 10.26127 4.38922 0.00012 -0.000694 0.000459 +In 16.10431 4.40586 10.23593 0.000326 -0.000603 -0.000599 +In 10.26127 16.1065 4.38922 -0.000694 0.00012 0.000459 +In 10.25567 4.39226 16.10132 -0.000814 0.000556 -0.000339 +In 4.40586 16.10431 10.23593 -0.000603 0.000326 -0.000599 +In 4.39226 10.25567 16.10132 0.000556 -0.000814 -0.000339 +In 13.18454 10.26252 1.46037 -0.000137 -0.000723 -0.000344 +In 10.26252 13.18454 1.46037 -0.000723 -0.000137 -0.000344 +In 13.18245 1.47679 10.23709 -6.5e-5 0.000513 -0.000819 +In 10.25681 1.47268 13.16503 -0.000348 0.000208 0.000132 +In 1.47679 13.18245 10.23709 0.000513 -6.5e-5 -0.000819 +In 1.47268 10.25681 13.16503 0.000208 -0.000348 0.000132 +In 7.31839 4.38902 1.44526 0.000183 0.001244 0.000666 +In 7.32285 1.46447 4.38392 0.000369 0.001025 0.00051 +In 4.38902 7.31839 1.44526 0.001244 0.000183 0.000666 +In 4.39942 1.46531 7.30473 0.000561 0.00082 0.000277 +In 1.46447 7.32285 4.38392 0.001025 0.000369 0.00051 +In 1.46531 4.39942 7.30473 0.00082 0.000561 0.000277 +In 16.1313 13.1947 13.1789 -0.001052 0.000366 -0.000969 +In 13.1947 16.1313 13.1789 0.000366 -0.001052 -0.000969 +In 13.19691 13.19691 16.10305 -0.001102 -0.001102 -0.001144 +In 16.10478 4.39717 4.38296 0.000322 0.000786 0.000358 +In 4.39717 16.10478 4.38296 0.000786 0.000322 0.000358 +In 4.39128 4.39128 16.08883 0.000621 0.000621 0.000761 +In 13.18991 4.39744 1.4476 -0.000174 -0.000233 0.001222 +In 13.1885 1.47301 4.38212 -0.001157 0.000196 0.000224 +In 4.39744 13.18991 1.4476 -0.000233 -0.000174 0.001222 +In 1.47301 13.1885 4.38212 0.000196 -0.001157 0.000224 +In 4.40068 1.46908 13.16372 -0.000497 0.00043 0.000362 +In 1.46908 4.40068 13.16372 0.00043 -0.000497 0.000362 +In 16.14675 16.14675 10.2458 -0.001534 -0.001534 -0.001167 +In 16.11762 10.26467 16.09942 -0.001167 -0.001047 -0.00079 +In 10.26467 16.11762 16.09942 -0.001047 -0.001167 -0.00079 +In 16.12205 7.32416 1.44711 -0.000934 0.000591 0.001288 +In 16.10474 1.47633 7.30716 -0.000379 0.000851 0.00036 +In 7.32416 16.12205 1.44711 0.000591 -0.000934 0.001288 +In 1.47633 16.10474 7.30716 0.000851 -0.000379 0.00036 +In 7.32364 1.46733 16.08752 0.000152 0.000996 0.000497 +In 1.46733 7.32364 16.08752 0.000996 0.000152 0.000497 +In 10.26283 1.44672 1.43747 -0.000915 0.002132 0.001417 +In 1.44672 10.26283 1.43747 0.002132 -0.000915 0.001417 +In 1.4687 1.4687 10.24063 0.000581 0.000581 -0.000446 +In 16.10925 16.10925 4.38451 -0.000203 -0.000203 -0.000357 +In 16.11124 4.40132 16.0884 0.000142 -0.000563 0.000422 +In 16.11099 13.1884 1.46321 -0.00014 -3.9e-5 -0.000606 +In 4.40132 16.11124 16.0884 -0.000563 0.000142 0.000422 +In 13.1884 16.11099 1.46321 -3.9e-5 -0.00014 -0.000606 +In 16.11325 1.48299 13.1673 -0.000218 -0.001018 0.000173 +In 13.18971 1.48041 16.0935 -0.000158 -0.001095 -3.8e-5 +In 1.48299 16.11325 13.1673 -0.001018 -0.000218 0.000173 +In 1.48041 13.18971 16.0935 -0.001095 -0.000158 -3.8e-5 +In 4.39681 1.4701 1.45684 -0.000352 0.000671 9.7e-5 +In 1.4701 4.39681 1.45684 0.000671 -0.000352 9.7e-5 +In 1.47129 1.47129 4.38296 0.000165 0.000165 1.3e-5 +In 16.11567 16.11567 16.09581 -0.00044 -0.00044 -3.9e-5 +In 16.11076 1.47465 1.45717 0.0004 -0.000128 -7.8e-5 +In 1.47465 16.11076 1.45717 -0.000128 0.0004 -7.8e-5 +In 1.47458 1.47458 16.0907 0.000145 0.000145 0.000271 +P 9.67241 9.67241 8.26134 -3.6e-5 -3.6e-5 0.023882 +P 8.14867 8.14867 8.26307 -0.022568 -0.022568 0.013863 +P 11.84468 11.84468 8.84874 0.007421 0.007421 -0.007948 +P 11.77012 8.78177 11.79045 -0.00084 0.002951 -0.003296 +P 8.78177 11.77012 11.79045 0.002951 -0.00084 -0.003296 +P 11.75881 8.78255 5.81098 0.003286 0.001042 -0.006147 +P 11.71161 5.86437 8.79053 -0.004273 0.005559 -0.004701 +P 8.78255 11.75881 5.81098 0.001042 0.003286 -0.006147 +P 8.81032 5.84321 11.75529 -0.004161 0.000656 -0.002674 +P 5.86437 11.71161 8.79053 0.005559 -0.004273 -0.004701 +P 5.84321 8.81032 11.75529 0.000656 -0.004161 -0.002674 +P 8.77292 5.76303 5.73843 0.007603 0.004716 0.004087 +P 5.76303 8.77292 5.73843 0.004716 0.007603 0.004087 +P 5.80299 5.80299 8.79876 -0.010218 -0.010218 -0.006214 +P 14.64607 8.80277 8.77665 -0.003119 -0.001005 0.000404 +P 8.80277 14.64607 8.77665 -0.001005 -0.003119 0.000404 +P 8.793 8.793 14.65902 -0.000144 -0.000144 -0.001643 +P 8.79017 8.79017 2.91401 0.00066 0.00066 0.001301 +P 8.78384 2.93703 8.76948 0.001344 0.00149 0.001711 +P 2.93703 8.78384 8.76948 0.00149 0.001344 0.001711 +P 14.66915 11.73724 11.72105 0.001287 -0.000269 -0.00126 +P 11.73724 14.66915 11.72105 -0.000269 0.001287 -0.00126 +P 11.73086 11.73086 14.6492 -0.000597 -0.000597 -0.001089 +P 14.63425 11.71038 5.85743 -7.8e-5 0.000576 -0.000358 +P 11.71038 14.63425 5.85743 0.000576 -7.8e-5 -0.000358 +P 14.63532 5.87126 11.69402 0.001754 -0.002548 0.002154 +P 11.72899 5.85519 14.64899 -0.000188 -0.000144 -0.002041 +P 5.87126 14.63532 11.69402 -0.002548 0.001754 0.002154 +P 5.85519 11.72899 14.64899 -0.000144 -0.000188 -0.002041 +P 14.64403 5.86623 5.84103 0.000291 -0.000423 0.000667 +P 11.71638 11.71638 2.92909 0.000772 0.000772 -0.001251 +P 11.71653 2.93992 11.70062 0.001062 -0.000556 0.0011 +P 5.86623 14.64403 5.84103 -0.000423 0.000291 0.000667 +P 5.85982 5.85982 14.63751 0.000179 0.000179 0.000197 +P 2.93992 11.71653 11.70062 -0.000556 0.001062 0.0011 +P 11.72909 5.85374 2.90779 0.000332 0.001638 -0.001917 +P 11.71947 2.93364 5.83977 -0.000274 -0.000552 0.000718 +P 5.85374 11.72909 2.90779 0.001638 0.000332 -0.001917 +P 2.93364 11.71947 5.83977 -0.000552 -0.000274 0.000718 +P 5.8597 2.93402 11.70381 0.000308 -0.00164 0.000405 +P 2.93402 5.8597 11.70381 -0.00164 0.000308 0.000405 +P 5.85114 5.85114 2.90397 0.000711 0.000711 0.000415 +P 5.86014 2.93217 5.84352 0.000353 0.00067 0.000663 +P 2.93217 5.86014 5.84352 0.00067 0.000353 0.000663 +P 14.71087 14.71087 8.75941 -0.002279 -0.002279 0.002578 +P 14.67049 8.78798 14.6495 -0.002632 0.002137 -0.002236 +P 8.78798 14.67049 14.6495 0.002137 -0.002632 -0.002236 +P 14.67168 8.79974 2.897 -0.001664 -0.001025 0.001435 +P 14.64198 2.94151 8.77104 -0.002161 0.00147 -0.000143 +P 8.79974 14.67168 2.897 -0.001025 -0.001664 0.001435 +P 8.79552 2.92639 14.63838 -0.001844 0.001547 -0.001651 +P 2.94151 14.64198 8.77104 0.00147 -0.002161 -0.000143 +P 2.92639 8.79552 14.63838 0.001547 -0.001844 -0.001651 +P 8.77568 2.88957 2.87519 0.002023 0.002464 0.001859 +P 2.88957 8.77568 2.87519 0.002464 0.002023 0.001859 +P 2.90969 2.90969 8.75835 0.001433 0.001433 0.003682 +P 0.01333 11.71957 8.77337 -0.000152 -0.000202 0.00106 +P 0.01192 8.79284 11.70008 -0.000405 -0.000394 0.000254 +P 11.71957 0.01333 8.77337 -0.000202 -0.000152 0.00106 +P 8.79284 0.01192 11.70008 -0.000394 -0.000405 0.000254 +P 11.72389 8.79186 0.00129 -0.000745 0.000311 -0.000738 +P 8.79186 11.72389 0.00129 0.000311 -0.000745 -0.000738 +P 0.00801 8.79202 5.84823 0.000144 -0.000152 0.000816 +P 0.00736 5.86648 8.77154 -8.5e-5 -0.00044 0.001649 +P 8.79202 0.00801 5.84823 -0.000152 0.000144 0.000816 +P 5.86648 0.00736 8.77154 -0.00044 -8.5e-5 0.001649 +P 8.79102 5.85814 17.55951 -0.000179 0.000656 -0.000137 +P 5.85814 8.79102 17.55951 0.000656 -0.000179 -0.000137 +P 14.65543 14.65543 14.63183 -0.000569 -0.000569 -0.000208 +P 14.64455 14.64455 2.92676 2.1e-5 2.1e-5 -0.001677 +P 14.64665 2.94283 14.62614 0.000239 -0.001525 -6.0e-6 +P 2.94283 14.64665 14.62614 -0.001525 0.000239 -6.0e-6 +P 14.64589 2.93665 2.91697 -3.0e-5 -0.000674 0.000681 +P 2.93665 14.64589 2.91697 -0.000674 -3.0e-5 0.000681 +P 2.93306 2.93306 14.62053 0.000211 0.000211 0.000772 +P 2.9326 2.9326 2.91757 0.00017 0.00017 0.000251 +P 0.0233 14.65381 11.7027 -0.00011 -0.001278 0.000449 +P 0.02214 11.72308 14.6361 -0.001304 0.001066 -0.001897 +P 14.65381 0.0233 11.7027 -0.001278 -0.00011 0.000449 +P 14.65156 11.72477 17.56066 -0.001505 0.000648 -0.00048 +P 11.72308 0.02214 14.6361 0.001066 -0.001304 -0.001897 +P 11.72477 14.65156 17.56066 0.000648 -0.001505 -0.00048 +P 0.01059 14.64557 5.84457 0.000537 -0.000959 -0.000442 +P 14.64557 0.01059 5.84457 -0.000959 0.000537 -0.000442 +P 0.00673 5.86335 14.62246 0.000184 -0.001403 -0.000376 +P 14.6538 5.86217 17.55365 -0.001625 -0.000823 0.00012 +P 0.00849 11.72273 2.92419 -0.000931 8.4e-5 0.000129 +P 5.86335 0.00673 14.62246 -0.001403 0.000184 -0.000376 +P 5.86217 14.6538 17.55365 -0.000823 -0.001625 0.00012 +P 11.72273 0.00849 2.92419 8.4e-5 -0.000931 0.000129 +P 0.00887 2.94123 11.6967 -0.000856 -0.000211 0.001962 +P 11.72272 2.93107 17.55733 0.000518 0.000629 -0.00093 +P 0.00684 5.85809 2.91988 0.00081 -0.000133 0.000639 +P 2.94123 0.00887 11.6967 -0.000211 -0.000856 0.001962 +P 0.00626 2.93479 5.84204 -0.000175 0.000864 0.000459 +P 2.93107 11.72272 17.55733 0.000629 0.000518 -0.00093 +P 5.85809 0.00684 2.91988 -0.000133 0.00081 0.000639 +P 2.93479 0.00626 5.84204 0.000864 -0.000175 0.000459 +P 5.85561 2.9273 17.54593 -0.000315 0.001187 0.000903 +P 2.9273 5.85561 17.54593 0.001187 -0.000315 0.000903 +P 0.02494 0.02494 8.76188 -0.000554 -0.000554 0.002313 +P 0.00814 8.7882 17.54225 -0.000169 0.0007 0.000665 +P 8.7882 0.00814 17.54225 0.0007 -0.000169 0.000665 +P 0.01386 0.01386 14.62609 -0.000357 -0.000357 0.000971 +P 0.01301 14.64775 17.55681 -0.000621 0.000616 -7.1e-5 +P 14.64775 0.01301 17.55681 0.000616 -0.000621 -7.1e-5 +P 0.00973 0.00973 2.91941 -0.000126 -0.000126 -0.000474 +P 0.00966 2.93626 17.55199 0.000261 -0.001059 0.000323 +P 2.93626 0.00966 17.55199 -0.001059 0.000261 0.000323 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64804484 stress="-6.78915 0.8612 0.42201 0.8612 -6.78915 0.42201 0.42201 0.42201 -6.20804" pbc="T T T" +In 10.43684 10.43684 10.46435 0.000824 0.000824 0.011794 +In 10.32137 7.17666 7.14462 -0.004984 0.009273 0.011365 +In 7.17666 10.32137 7.14462 0.009273 -0.004984 0.011365 +In 7.21818 7.21818 10.37732 -0.006029 -0.006029 0.018375 +In 13.15262 10.27329 7.34924 0.009836 -0.005015 -0.003004 +In 13.17802 7.3542 10.23705 -0.000928 -0.000973 -0.002476 +In 10.27329 13.15262 7.34924 -0.005015 0.009836 -0.003004 +In 10.26025 7.32767 13.21324 -0.001326 0.00357 -0.004488 +In 7.3542 13.17802 10.23705 -0.000973 -0.000928 -0.002476 +In 7.32767 10.26025 13.21324 0.00357 -0.001326 -0.004488 +In 10.2475 10.2475 4.38984 0.000973 0.000973 -0.002156 +In 10.23853 4.39276 10.24073 0.001028 0.004423 -0.002979 +In 4.39276 10.23853 10.24073 0.004423 0.001028 -0.002979 +In 7.31894 7.31894 4.35712 -0.000834 -0.000834 0.000207 +In 7.31129 4.40345 7.31609 0.005716 -0.003464 -0.003367 +In 4.40345 7.31129 7.31609 -0.003464 0.005716 -0.003367 +In 13.29286 13.29286 10.26872 -0.011654 -0.011654 -0.017404 +In 13.22746 10.27748 13.21288 -0.003033 -0.009278 -0.002685 +In 10.27748 13.22746 13.21288 -0.009278 -0.003033 -0.002685 +In 13.21386 7.33057 4.34208 -0.003061 0.004266 0.004845 +In 13.17895 4.40382 7.30548 -0.001111 0.001974 0.002074 +In 7.33057 13.21386 4.34208 0.004266 -0.003061 0.004845 +In 4.40382 13.17895 7.30548 0.001974 -0.001111 0.002074 +In 7.32003 4.38061 13.18938 0.006991 0.001965 -0.000362 +In 4.38061 7.32003 13.18938 0.001965 0.006991 -0.000362 +In 10.26342 4.32998 4.30537 -0.012059 0.010121 0.010676 +In 4.32998 10.26342 4.30537 0.010121 -0.012059 0.010676 +In 4.34996 4.34996 10.23874 0.004569 0.004569 -0.010916 +In 16.11038 10.26482 10.24447 0.001504 -0.00146 -0.002662 +In 10.26482 16.11038 10.24447 -0.00146 0.001504 -0.002662 +In 10.26439 10.26439 16.10793 -0.000973 -0.000973 0.001534 +In 16.10189 7.33028 7.31007 0.000523 0.002664 0.000641 +In 13.1815 13.1815 4.39209 0.000991 0.000991 0.000126 +In 13.18174 4.40381 13.16258 0.001702 -0.000501 0.001362 +In 7.33028 16.10189 7.31007 0.002664 0.000523 0.000641 +In 7.32108 7.32108 16.10566 0.001757 0.001757 0.000403 +In 4.40381 13.18174 13.16258 -0.000501 0.001702 0.001362 +In 10.25866 7.32182 1.45839 -0.001036 0.002037 0.000589 +In 7.32182 10.25866 1.45839 0.002037 -0.001036 0.000589 +In 10.25477 1.47506 7.30813 -0.000711 0.001355 0.000424 +In 7.32419 1.47306 10.2387 0.00189 -0.000324 -0.001672 +In 1.47506 10.25477 7.30813 0.001355 -0.000711 0.000424 +In 1.47306 7.32419 10.2387 -0.000324 0.00189 -0.001672 +In 4.39448 4.39448 4.38116 2.0e-6 2.0e-6 -0.000495 +In 16.1102 13.17895 7.30584 0.001642 0.003174 0.000358 +In 13.17895 16.1102 7.30584 0.003174 0.001642 0.000358 +In 16.10776 7.3274 13.15862 0.00148 0.001406 0.002501 +In 13.19049 7.33108 16.10137 0.00123 0.000228 -4.9e-5 +In 7.3274 16.10776 13.15862 0.001406 0.00148 0.002501 +In 7.33108 13.19049 16.10137 0.000228 0.00123 -4.9e-5 +In 16.10655 10.26119 4.38926 -0.00052 -0.00043 0.000236 +In 16.10429 4.40572 10.23602 0.000725 0.000222 -0.002217 +In 10.26119 16.10655 4.38926 -0.00043 -0.00052 0.000236 +In 10.25557 4.39238 16.1013 -0.000503 -0.000378 -0.00086 +In 4.40572 16.10429 10.23602 0.000222 0.000725 -0.002217 +In 4.39238 10.25557 16.1013 -0.000378 -0.000503 -0.00086 +In 13.18447 10.26245 1.46034 0.000667 -0.000657 -0.000582 +In 10.26245 13.18447 1.46034 -0.000657 0.000667 -0.000582 +In 13.18235 1.47676 10.23716 0.001189 0.00161 -0.002501 +In 10.2568 1.47267 13.16498 -0.000576 0.000738 0.001076 +In 1.47676 13.18235 10.23716 0.00161 0.001189 -0.002501 +In 1.47267 10.2568 13.16498 0.000738 -0.000576 0.001076 +In 7.3184 4.3892 1.44538 0.000477 0.000336 -0.000289 +In 7.32289 1.46454 4.38404 0.000409 0.001431 -0.000512 +In 4.3892 7.3184 1.44538 0.000336 0.000477 -0.000289 +In 4.39956 1.46535 7.30489 -0.00083 0.001344 -0.001009 +In 1.46454 7.32289 4.38404 0.001431 0.000409 -0.000512 +In 1.46535 4.39956 7.30489 0.001344 -0.00083 -0.001009 +In 16.13108 13.19483 13.17876 0.000311 -0.000653 -0.000448 +In 13.19483 16.13108 13.17876 -0.000653 0.000311 -0.000448 +In 13.19674 13.19674 16.10277 -0.000342 -0.000342 0.000769 +In 16.10468 4.39731 4.38298 0.001948 -0.000159 0.000299 +In 4.39731 16.10468 4.38298 -0.000159 0.001948 0.000299 +In 4.39139 4.39139 16.0888 2.4e-5 2.4e-5 0.001804 +In 13.1898 4.39731 1.44785 0.001196 0.001006 -0.000743 +In 13.18817 1.47311 4.38212 0.001605 -0.000862 0.00038 +In 4.39731 13.1898 1.44785 0.001006 0.001196 -0.000743 +In 1.47311 13.18817 4.38212 -0.000862 0.001605 0.00038 +In 4.40056 1.46925 13.16371 0.000262 -0.001264 0.000947 +In 1.46925 4.40056 13.16371 -0.001264 0.000262 0.000947 +In 16.14668 16.14668 10.24629 -0.002655 -0.002655 -0.008224 +In 16.11748 10.2649 16.09937 -0.000941 -0.005319 -0.00136 +In 10.2649 16.11748 16.09937 -0.005319 -0.000941 -0.00136 +In 16.12198 7.32396 1.44727 -0.001124 0.003787 0.000511 +In 16.10465 1.47638 7.30727 0.000331 0.001105 -0.000266 +In 7.32396 16.12198 1.44727 0.003787 -0.001124 0.000511 +In 1.47638 16.10465 7.30727 0.001105 0.000331 -0.000266 +In 7.32342 1.46742 16.08759 0.003405 0.000866 -1.7e-5 +In 1.46742 7.32342 16.08759 0.000866 0.003405 -1.7e-5 +In 10.26312 1.44681 1.43762 -0.005475 0.003503 0.00095 +In 1.44681 10.26312 1.43762 0.003503 -0.005475 0.00095 +In 1.4687 1.4687 10.24112 0.001278 0.001278 -0.006649 +In 16.10923 16.10923 4.38443 -0.000248 -0.000248 0.000173 +In 16.11126 4.40112 16.08856 -0.000136 0.001337 -0.001243 +In 16.11105 13.18832 1.46309 -0.001223 0.0009 -1.3e-5 +In 4.40112 16.11126 16.08856 0.001337 -0.000136 -0.001243 +In 13.18832 16.11105 1.46309 0.0009 -0.001223 -1.3e-5 +In 16.11324 1.48267 13.16733 -0.000467 0.001681 -0.000115 +In 13.18974 1.48019 16.09356 -0.000816 0.000362 -0.001141 +In 1.48267 16.11324 13.16733 0.001681 -0.000467 -0.000115 +In 1.48019 13.18974 16.09356 0.000362 -0.000816 -0.001141 +In 4.39675 1.47005 1.45683 0.000138 0.00203 0.000179 +In 1.47005 4.39675 1.45683 0.00203 0.000138 0.000179 +In 1.47127 1.47127 4.38297 0.000478 0.000478 -0.000102 +In 16.11561 16.11561 16.09579 -0.000279 -0.000279 -4.6e-5 +In 16.11075 1.4746 1.45718 0.000859 0.000322 -0.000291 +In 1.4746 16.11075 1.45718 0.000322 0.000859 -0.000291 +In 1.47456 1.47456 16.09076 0.000597 0.000597 -0.000488 +P 9.67226 9.67226 8.26335 -0.028241 -0.028241 0.012128 +P 8.14634 8.14634 8.26422 0.006285 0.006285 0.003215 +P 11.84362 11.84362 8.84759 0.030506 0.030506 -0.009419 +P 11.76963 8.78208 11.78964 0.003138 0.005033 0.00105 +P 8.78208 11.76963 11.78964 0.005033 0.003138 0.00105 +P 11.75877 8.78286 5.81119 0.007362 -0.000571 -0.015997 +P 11.71133 5.86486 8.78995 -0.005047 0.005427 -0.003497 +P 8.78286 11.75877 5.81119 -0.000571 0.007362 -0.015997 +P 8.80999 5.84358 11.75483 -0.006633 -0.002737 -0.001049 +P 5.86486 11.71133 8.78995 0.005427 -0.005047 -0.003497 +P 5.84358 8.80999 11.75483 -0.002737 -0.006633 -0.001049 +P 8.77289 5.76397 5.73942 0.016181 -0.000165 -0.002476 +P 5.76397 8.77289 5.73942 -0.000165 0.016181 -0.002476 +P 5.80318 5.80318 8.79774 -0.026224 -0.026224 -0.004046 +P 14.646 8.80269 8.77678 -0.005916 -0.001471 -0.00081 +P 8.80269 14.646 8.77678 -0.001471 -0.005916 -0.00081 +P 8.79307 8.79307 14.65892 -0.001188 -0.001188 -0.002229 +P 8.79025 8.79025 2.91403 0.000498 0.000498 0.002999 +P 8.78395 2.9371 8.76958 0.001642 0.00237 0.002395 +P 2.9371 8.78395 8.76958 0.00237 0.001642 0.002395 +P 14.66907 11.7372 11.72084 0.003336 8.9e-5 -0.000712 +P 11.7372 14.66907 11.72084 8.9e-5 0.003336 -0.000712 +P 11.73077 11.73077 14.64908 -0.000205 -0.000205 -0.001052 +P 14.63442 11.71064 5.85744 -0.00212 -0.001727 -0.000827 +P 11.71064 14.63442 5.85744 -0.001727 -0.00212 -0.000827 +P 14.63555 5.87111 11.6942 0.001279 -0.003847 0.002308 +P 11.72908 5.85515 14.6489 -0.001658 0.000264 -0.003381 +P 5.87111 14.63555 11.6942 -0.003847 0.001279 0.002308 +P 5.85515 11.72908 14.6489 0.000264 -0.001658 -0.003381 +P 14.64401 5.86626 5.84106 0.000885 -0.001179 0.000987 +P 11.7165 11.7165 2.92898 0.000274 0.000274 -0.001432 +P 11.71669 2.93992 11.7007 0.000417 -0.001178 0.001106 +P 5.86626 14.64401 5.84106 -0.001179 0.000885 0.000987 +P 5.85984 5.85984 14.63752 0.000109 0.000109 0.000412 +P 2.93992 11.71669 11.7007 -0.001178 0.000417 0.001106 +P 11.72902 5.85389 2.90785 0.001466 0.001646 -0.004608 +P 11.71942 2.93373 5.83976 -0.000196 -0.002156 0.001376 +P 5.85389 11.72902 2.90785 0.001646 0.001466 -0.004608 +P 2.93373 11.71942 5.83976 -0.002156 -0.000196 0.001376 +P 5.85974 2.93403 11.70381 -3.8e-5 -0.003582 0.000646 +P 2.93403 5.85974 11.70381 -0.003582 -3.8e-5 0.000646 +P 5.85109 5.85109 2.90388 0.002188 0.002188 0.002261 +P 5.86015 2.93226 5.8435 0.000689 0.00045 0.001429 +P 2.93226 5.86015 5.8435 0.00045 0.000689 0.001429 +P 14.71048 14.71048 8.75933 -0.000857 -0.000857 0.006362 +P 14.67019 8.78793 14.64927 -0.001878 0.005018 -0.00176 +P 8.78793 14.67019 14.64927 0.005018 -0.001878 -0.00176 +P 14.67138 8.79974 2.89729 -7.6e-5 -0.002307 -4.7e-5 +P 14.64193 2.94168 8.77102 -0.004065 0.00119 -0.000431 +P 8.79974 14.67138 2.89729 -0.002307 -7.6e-5 -4.7e-5 +P 8.79553 2.92655 14.63824 -0.004151 0.001211 -0.00162 +P 2.94168 14.64193 8.77102 0.00119 -0.004065 -0.000431 +P 2.92655 8.79553 14.63824 0.001211 -0.004151 -0.00162 +P 8.77562 2.88999 2.87547 0.005064 0.000695 0.00108 +P 2.88999 8.77562 2.87547 0.000695 0.005064 0.00108 +P 2.90992 2.90992 8.75833 0.000433 0.000433 0.007997 +P 0.01334 11.71961 8.77335 -0.000437 -0.001054 0.002232 +P 0.01192 8.79284 11.7001 -0.000781 -0.000951 0.000113 +P 11.71961 0.01334 8.77335 -0.001054 -0.000437 0.002232 +P 8.79284 0.01192 11.7001 -0.000951 -0.000781 0.000113 +P 11.72384 8.79181 0.00127 -0.001096 0.001268 -0.001159 +P 8.79181 11.72384 0.00127 0.001268 -0.001096 -0.001159 +P 0.00812 8.79209 5.84825 -0.001003 -0.001163 0.001641 +P 0.00742 5.86646 8.77156 -0.000913 -0.000587 0.003039 +P 8.79209 0.00812 5.84825 -0.001163 -0.001003 0.001641 +P 5.86646 0.00742 8.77156 -0.000587 -0.000913 0.003039 +P 8.7911 5.85823 17.55955 -0.001384 0.000463 -0.000639 +P 5.85823 8.7911 17.55955 0.000463 -0.001384 -0.000639 +P 14.65539 14.65539 14.63177 -0.000777 -0.000777 0.000377 +P 14.64451 14.64451 2.92672 0.000606 0.000606 -0.002949 +P 14.64665 2.94276 14.62613 0.000578 -0.002518 0.000366 +P 2.94276 14.64665 14.62613 -0.002518 0.000578 0.000366 +P 14.64597 2.93661 2.91698 -0.000982 -0.001016 0.001481 +P 2.93661 14.64597 2.91698 -0.001016 -0.000982 0.001481 +P 2.9331 2.9331 14.62055 2.5e-5 2.5e-5 0.001652 +P 2.93265 2.93265 2.9176 -0.000179 -0.000179 0.00035 +P 0.02326 14.65377 11.70263 0.000144 -0.002088 0.001529 +P 0.022 11.72308 14.63599 -0.001103 0.002062 -0.002544 +P 14.65377 0.02326 11.70263 -0.002088 0.000144 0.001529 +P 14.65154 11.72479 17.56059 -0.002894 0.001058 -3.6e-5 +P 11.72308 0.022 14.63599 0.002062 -0.001103 -0.002544 +P 11.72479 14.65154 17.56059 0.001058 -0.002894 -3.6e-5 +P 0.01065 14.64561 5.84454 0.000514 -0.00247 -0.000638 +P 14.64561 0.01065 5.84454 -0.00247 0.000514 -0.000638 +P 0.00682 5.86334 14.62246 -0.000661 -0.002739 -0.000518 +P 14.65377 5.86217 17.55365 -0.002919 -0.001745 0.00042 +P 0.00846 11.7227 2.92409 -0.001648 0.000434 0.001586 +P 5.86334 0.00682 14.62246 -0.002739 -0.000661 -0.000518 +P 5.86217 14.65377 17.55365 -0.001745 -0.002919 0.00042 +P 11.7227 0.00846 2.92409 0.000434 -0.001648 0.001586 +P 0.00884 2.94126 11.6967 -0.001346 -0.001002 0.004129 +P 11.72275 2.93113 17.55729 0.000668 0.000546 -0.001362 +P 0.00693 5.85809 2.91982 0.000748 -0.000269 0.002191 +P 2.94126 0.00884 11.6967 -0.001002 -0.001346 0.004129 +P 0.0063 2.93482 5.84204 -0.000742 0.001514 0.00101 +P 2.93113 11.72275 17.55729 0.000546 0.000668 -0.001362 +P 5.85809 0.00693 2.91982 -0.000269 0.000748 0.002191 +P 2.93482 0.0063 5.84204 0.001514 -0.000742 0.00101 +P 5.85564 2.92738 17.54599 -0.000991 0.001613 0.001529 +P 2.92738 5.85564 17.54599 0.001613 -0.000991 0.001529 +P 0.02488 0.02488 8.7618 -0.000548 -0.000548 0.005529 +P 0.00817 8.78825 17.54233 -0.000578 0.000831 0.000684 +P 8.78825 0.00817 17.54233 0.000831 -0.000578 0.000684 +P 0.01385 0.01385 14.62611 -0.000575 -0.000575 0.001955 +P 0.01299 14.6478 17.5568 -0.001043 0.000667 0.000174 +P 14.6478 0.01299 17.5568 0.000667 -0.001043 0.000174 +P 0.00972 0.00972 2.91934 -4.0e-5 -4.0e-5 5.7e-5 +P 0.00972 2.93626 17.55197 -0.00011 -0.002101 0.001112 +P 2.93626 0.00972 17.55197 -0.002101 -0.00011 0.001112 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64837382 stress="-6.78687 0.8629 0.41753 0.8629 -6.78687 0.41753 0.41753 0.41753 -6.20573" pbc="T T T" +In 10.43821 10.43821 10.46426 -0.001893 -0.001893 0.010055 +In 10.321 7.17811 7.14517 -0.002199 0.006966 0.009296 +In 7.17811 10.321 7.14517 0.006966 -0.002199 0.009296 +In 7.217 7.217 10.37738 -0.005643 -0.005643 0.017074 +In 13.15281 10.27302 7.34885 0.009991 -0.004316 -0.002562 +In 13.17801 7.35391 10.23718 -0.001089 -0.000578 -0.002591 +In 10.27302 13.15281 7.34885 -0.004316 0.009991 -0.002562 +In 10.26018 7.32775 13.21301 -0.001406 0.003663 -0.004911 +In 7.35391 13.17801 10.23718 -0.000578 -0.001089 -0.002591 +In 7.32775 10.26018 13.21301 0.003663 -0.001406 -0.004911 +In 10.24763 10.24763 4.38979 0.00107 0.00107 -0.003435 +In 10.23871 4.39297 10.24076 0.000883 0.004191 -0.003123 +In 4.39297 10.23871 10.24076 0.004191 0.000883 -0.003123 +In 7.3189 7.3189 4.35724 -0.000399 -0.000399 0.000692 +In 7.31152 4.40336 7.31596 0.006379 -0.003223 -0.003837 +In 4.40336 7.31152 7.31596 -0.003223 0.006379 -0.003837 +In 13.29237 13.29237 10.26843 -0.007059 -0.007059 -0.012796 +In 13.22731 10.27742 13.21261 -0.002202 -0.008329 -0.001949 +In 10.27742 13.22731 13.21261 -0.008329 -0.002202 -0.001949 +In 13.21374 7.33048 4.34225 -0.00145 0.003203 0.002952 +In 13.17878 4.40395 7.30544 -0.00127 0.001942 0.002186 +In 7.33048 13.21374 4.34225 0.003203 -0.00145 0.002952 +In 4.40395 13.17878 7.30544 0.001942 -0.00127 0.002186 +In 7.32004 4.38072 13.18924 0.00628 0.001138 0.000368 +In 4.38072 7.32004 13.18924 0.001138 0.00628 0.000368 +In 10.26334 4.33042 4.3057 -0.010132 0.008532 0.009014 +In 4.33042 10.26334 4.3057 0.008532 -0.010132 0.009014 +In 4.35018 4.35018 10.23876 0.001154 0.001154 -0.007869 +In 16.11038 10.2647 10.24435 0.001162 -0.001494 -0.002308 +In 10.2647 16.11038 10.24435 -0.001494 0.001162 -0.002308 +In 10.26433 10.26433 16.10787 -0.000621 -0.000621 0.00124 +In 16.10191 7.3303 7.31013 0.000341 0.002487 0.000934 +In 13.18153 13.18153 4.39202 0.000944 0.000944 -3.5e-5 +In 13.18181 4.40375 13.16261 0.001635 -0.001007 0.00186 +In 7.3303 16.10191 7.31013 0.002487 0.000341 0.000934 +In 7.32115 7.32115 16.10563 0.001371 0.001371 0.00024 +In 4.40375 13.18181 13.16261 -0.001007 0.001635 0.00186 +In 10.2586 7.3219 1.45839 -0.001001 0.00221 0.000468 +In 7.3219 10.2586 1.45839 0.00221 -0.001001 0.000468 +In 10.25475 1.4751 7.30819 -0.00064 0.001141 0.000664 +In 7.32426 1.47309 10.23863 0.001802 -0.000427 -0.001167 +In 1.4751 10.25475 7.30819 0.001141 -0.00064 0.000664 +In 1.47309 7.32426 10.23863 -0.000427 0.001802 -0.001167 +In 4.39452 4.39452 4.38116 -7.5e-5 -7.5e-5 -0.00043 +In 16.11027 13.17899 7.30587 0.000933 0.003232 0.000668 +In 13.17899 16.11027 7.30587 0.003232 0.000933 0.000668 +In 16.10776 7.3274 13.1587 0.001421 0.001575 0.002764 +In 13.19045 7.33109 16.10134 0.001266 0.000242 -0.000386 +In 7.3274 16.10776 13.1587 0.001575 0.001421 0.002764 +In 7.33109 13.19045 16.10134 0.000242 0.001266 -0.000386 +In 16.10656 10.26114 4.38929 -0.000771 -0.000313 0.0001 +In 16.10431 4.40567 10.236 0.00081 -0.000305 -0.001857 +In 10.26114 16.10656 4.38929 -0.000313 -0.000771 0.0001 +In 10.25552 4.39242 16.10126 -0.00037 -0.000563 -0.001129 +In 4.40567 16.10431 10.236 -0.000305 0.00081 -0.001857 +In 4.39242 10.25552 16.10126 -0.000563 -0.00037 -0.001129 +In 13.18447 10.2624 1.46031 0.000797 -0.000573 -0.000494 +In 10.2624 13.18447 1.46031 -0.000573 0.000797 -0.000494 +In 13.18234 1.4768 10.23712 0.001234 0.001343 -0.00211 +In 10.25677 1.47268 13.16499 -0.000664 0.000585 0.001273 +In 1.4768 13.18234 10.23712 0.001343 0.001234 -0.00211 +In 1.47268 10.25677 13.16499 0.000585 -0.000664 0.001273 +In 7.31842 4.38928 1.44543 0.000813 -0.000151 -0.000189 +In 7.32292 1.46461 4.38407 0.000456 0.001413 -0.000779 +In 4.38928 7.31842 1.44543 -0.000151 0.000813 -0.000189 +In 4.39959 1.4654 7.30492 -0.001317 0.001514 -0.000336 +In 1.46461 7.32292 4.38407 0.001413 0.000456 -0.000779 +In 1.4654 4.39959 7.30492 0.001514 -0.001317 -0.000336 +In 16.13099 13.19486 13.17869 0.000261 -0.000727 -0.000411 +In 13.19486 16.13099 13.17869 -0.000727 0.000261 -0.000411 +In 13.19665 13.19665 16.10268 -0.000225 -0.000225 0.000723 +In 16.1047 4.39736 4.383 0.001845 -0.000467 5.1e-5 +In 4.39736 16.1047 4.383 -0.000467 0.001845 5.1e-5 +In 4.39144 4.39144 16.08884 -9.4e-5 -9.4e-5 0.001564 +In 13.18979 4.39728 1.44794 0.001197 0.000688 -0.000971 +In 13.18808 1.47313 4.38213 0.001594 -0.000998 0.000173 +In 4.39728 13.18979 1.44794 0.000688 0.001197 -0.000971 +In 1.47313 13.18808 4.38213 -0.000998 0.001594 0.000173 +In 4.40052 1.46928 13.16373 0.000196 -0.001453 0.000906 +In 1.46928 4.40052 13.16373 -0.001453 0.000196 0.000906 +In 16.14657 16.14657 10.24624 -0.002807 -0.002807 -0.007379 +In 16.1174 10.26483 16.09931 -0.0007 -0.004678 -0.001266 +In 10.26483 16.1174 16.09931 -0.004678 -0.0007 -0.001266 +In 16.12191 7.324 1.44735 -0.001076 0.003445 0.000159 +In 16.10462 1.47644 7.30731 0.000374 0.000764 -0.000167 +In 7.324 16.12191 1.44735 0.003445 -0.001076 0.000159 +In 1.47644 16.10462 7.30731 0.000764 0.000374 -0.000167 +In 7.32343 1.46749 16.08762 0.003293 0.000395 -8.1e-5 +In 1.46749 7.32343 16.08762 0.000395 0.003293 -8.1e-5 +In 10.26307 1.44696 1.43772 -0.00477 0.003071 0.000662 +In 1.44696 10.26307 1.43772 0.003071 -0.00477 0.000662 +In 1.46874 1.46874 10.24112 0.001139 0.001139 -0.005893 +In 16.10921 16.10921 4.38441 -0.000324 -0.000324 0.000301 +In 16.11127 4.40107 16.08858 -0.000417 0.001294 -0.001199 +In 16.11104 13.18831 1.46304 -0.001256 0.000663 -0.000158 +In 4.40107 16.11127 16.08858 0.001294 -0.000417 -0.001199 +In 13.18831 16.11104 1.46304 0.000663 -0.001256 -0.000158 +In 16.11322 1.48258 13.16735 -0.000532 0.001559 -8.7e-5 +In 13.18973 1.48011 16.09356 -0.000915 0.000233 -0.001214 +In 1.48258 16.11322 13.16735 0.001559 -0.000532 -8.7e-5 +In 1.48011 13.18973 16.09356 0.000233 -0.000915 -0.001214 +In 4.39672 1.47009 1.45683 0.000204 0.001793 0.000223 +In 1.47009 4.39672 1.45683 0.001793 0.000204 0.000223 +In 1.47128 1.47128 4.38297 0.000353 0.000353 0.000155 +In 16.11557 16.11557 16.09578 -0.000319 -0.000319 -0.000198 +In 16.11078 1.47459 1.45717 0.000507 0.000293 -0.000133 +In 1.47459 16.11078 1.45717 0.000293 0.000507 -0.000133 +In 1.47457 1.47457 16.09077 0.000478 0.000478 -0.000724 +P 9.67131 9.67131 8.26458 -0.024282 -0.024282 0.011575 +P 8.14555 8.14555 8.26481 0.003429 0.003429 0.005814 +P 11.84413 11.84413 8.84681 0.02552 0.02552 -0.013006 +P 11.76953 8.78237 11.78933 0.003973 0.002568 0.001692 +P 8.78237 11.76953 11.78933 0.002568 0.003973 0.001692 +P 11.75898 8.78297 5.81077 0.005743 -1.3e-5 -0.014225 +P 11.71106 5.86523 8.7896 -0.004378 0.004941 -0.001716 +P 8.78297 11.75898 5.81077 -1.3e-5 0.005743 -0.014225 +P 8.80964 5.84365 11.7546 -0.00396 -0.003591 0.000121 +P 5.86523 11.71106 8.7896 0.004941 -0.004378 -0.001716 +P 5.84365 8.80964 11.7546 -0.003591 -0.00396 0.000121 +P 8.77338 5.76436 5.73975 0.013069 0.00157 -0.001298 +P 5.76436 8.77338 5.73975 0.00157 0.013069 -0.001298 +P 5.80245 5.80245 8.79718 -0.022514 -0.022514 -0.004927 +P 14.64579 8.80262 8.77681 -0.004879 -0.001992 -0.000614 +P 8.80262 14.64579 8.77681 -0.001992 -0.004879 -0.000614 +P 8.79306 8.79306 14.65881 -0.001128 -0.001128 -0.002176 +P 8.7903 8.7903 2.91414 0.000129 0.000129 0.003199 +P 8.78405 2.93721 8.7697 0.00181 0.002176 0.002203 +P 2.93721 8.78405 8.7697 0.002176 0.00181 0.002203 +P 14.66915 11.73718 11.72073 0.001948 -8.7e-5 -0.001183 +P 11.73718 14.66915 11.72073 -8.7e-5 0.001948 -0.001183 +P 11.73072 11.73072 14.649 -0.000414 -0.000414 -0.001613 +P 14.63443 11.71069 5.85741 -0.001132 -0.001596 -0.001111 +P 11.71069 14.63443 5.85741 -0.001596 -0.001132 -0.001111 +P 14.63569 5.87093 11.69434 0.000693 -0.002753 0.001568 +P 11.72907 5.85514 14.64876 -0.002271 0.000988 -0.003703 +P 5.87093 14.63569 11.69434 -0.002753 0.000693 0.001568 +P 5.85514 11.72907 14.64876 0.000988 -0.002271 -0.003703 +P 14.64404 5.86624 5.8411 0.000789 -0.000825 0.001071 +P 11.71656 11.71656 2.9289 0.000291 0.000291 -0.001557 +P 11.71676 2.93989 11.70077 -0.000334 -0.000321 0.00036 +P 5.86624 14.64404 5.8411 -0.000825 0.000789 0.001071 +P 5.85985 5.85985 14.63754 0.000306 0.000306 6.0e-5 +P 2.93989 11.71676 11.70077 -0.000321 -0.000334 0.00036 +P 11.72903 5.85401 2.90774 0.000989 0.000947 -0.003518 +P 11.71939 2.9337 5.8398 -0.000576 -0.001401 0.000896 +P 5.85401 11.72903 2.90774 0.000947 0.000989 -0.003518 +P 2.9337 11.71939 5.8398 -0.001401 -0.000576 0.000896 +P 5.85976 2.93392 11.70383 -6.5e-5 -0.002533 0.000271 +P 2.93392 5.85976 11.70383 -0.002533 -6.5e-5 0.000271 +P 5.85113 5.85113 2.90391 0.002158 0.002158 0.002605 +P 5.86018 2.93232 5.84354 0.000899 0.000173 0.000832 +P 2.93232 5.86018 5.84354 0.000173 0.000899 0.000832 +P 14.71029 14.71029 8.75949 -0.000607 -0.000607 0.005278 +P 14.67001 8.78807 14.64912 -0.001201 0.003799 -0.001082 +P 8.78807 14.67001 14.64912 0.003799 -0.001201 -0.001082 +P 14.67125 8.79967 2.89741 0.000264 -0.002079 -0.000197 +P 14.64178 2.94179 8.77099 -0.003647 0.001229 -0.000654 +P 8.79967 14.67125 2.89741 -0.002079 0.000264 -0.000197 +P 8.7954 2.92665 14.63813 -0.003394 0.000695 -0.000996 +P 2.94179 14.64178 8.77099 0.001229 -0.003647 -0.000654 +P 2.92665 8.7954 14.63813 0.000695 -0.003394 -0.000996 +P 8.77575 2.89019 2.87563 0.004423 0.00112 0.001539 +P 2.89019 8.77575 2.87563 0.00112 0.004423 0.001539 +P 2.91004 2.91004 8.75857 -0.000201 -0.000201 0.006592 +P 0.01334 11.71959 8.77342 -0.000202 -0.001201 0.001577 +P 0.01189 8.79281 11.70011 -0.000645 -0.000916 -7.5e-5 +P 11.71959 0.01334 8.77342 -0.001201 -0.000202 0.001577 +P 8.79281 0.01189 11.70011 -0.000916 -0.000645 -7.5e-5 +P 11.72379 8.79183 0.00122 -0.00096 0.001077 -0.0011 +P 8.79183 11.72379 0.00122 0.001077 -0.00096 -0.0011 +P 0.00814 8.79208 5.8483 -0.000885 -0.001178 0.001561 +P 0.00742 5.86643 8.77166 -0.000792 -0.00023 0.002168 +P 8.79208 0.00814 5.8483 -0.001178 -0.000885 0.001561 +P 5.86643 0.00742 8.77166 -0.00023 -0.000792 0.002168 +P 8.79108 5.85828 17.55955 -0.001276 0.000455 -0.000668 +P 5.85828 8.79108 17.55955 0.000455 -0.001276 -0.000668 +P 14.65535 14.65535 14.63175 -0.000739 -0.000739 0.000459 +P 14.64451 14.64451 2.92661 0.000728 0.000728 -0.00224 +P 14.64666 2.94266 14.62613 0.000578 -0.002128 0.000799 +P 2.94266 14.64666 14.62613 -0.002128 0.000578 0.000799 +P 14.64597 2.93657 2.91703 -0.000843 -0.000729 0.001417 +P 2.93657 14.64597 2.91703 -0.000729 -0.000843 0.001417 +P 2.93311 2.93311 14.62061 0.000135 0.000135 0.001691 +P 2.93267 2.93267 2.91763 -0.000118 -0.000118 0.000616 +P 0.02325 14.65368 11.70265 0.000125 -0.001366 0.000855 +P 0.0219 11.72315 14.63586 -0.000891 0.001184 -0.001706 +P 14.65368 0.02325 11.70265 -0.001366 0.000125 0.000855 +P 14.65144 11.72483 17.56056 -0.002152 0.000374 -0.000153 +P 11.72315 0.0219 14.63586 0.001184 -0.000891 -0.001706 +P 11.72483 14.65144 17.56056 0.000374 -0.002152 -0.000153 +P 0.01069 14.64556 5.8445 0.000455 -0.001729 -0.000385 +P 14.64556 0.01069 5.8445 -0.001729 0.000455 -0.000385 +P 0.00684 5.86324 14.62245 -0.000534 -0.001933 0.000243 +P 14.65366 5.86212 17.55366 -0.00206 -0.001219 0.000321 +P 0.0084 11.7227 2.92409 -0.0011 7.0e-6 0.00126 +P 5.86324 0.00684 14.62245 -0.001933 -0.000534 0.000243 +P 5.86212 14.65366 17.55366 -0.001219 -0.00206 0.000321 +P 11.7227 0.0084 2.92409 7.0e-6 -0.0011 0.00126 +P 0.00878 2.94124 11.69682 -0.000914 -0.001267 0.003167 +P 11.72278 2.93117 17.55723 0.000239 0.000296 -0.001104 +P 0.007 5.85809 2.91986 0.000551 0.00011 0.001758 +P 2.94124 0.00878 11.69682 -0.001267 -0.000914 0.003167 +P 0.0063 2.93489 5.84207 -0.000404 0.001202 0.001089 +P 2.93117 11.72278 17.55723 0.000296 0.000239 -0.001104 +P 5.85809 0.007 2.91986 0.00011 0.000551 0.001758 +P 2.93489 0.0063 5.84207 0.001202 -0.000404 0.001089 +P 5.85562 2.92746 17.54606 -0.000529 0.001222 0.001412 +P 2.92746 5.85562 17.54606 0.001222 -0.000529 0.001412 +P 0.02484 0.02484 8.76194 -0.000446 -0.000446 0.004405 +P 0.00816 8.7883 17.54239 -0.000392 0.000454 0.000504 +P 8.7883 0.00816 17.54239 0.000454 -0.000392 0.000504 +P 0.01382 0.01382 14.62618 -0.00049 -0.00049 0.001657 +P 0.01295 14.64784 17.5568 -0.000748 0.000297 0.000239 +P 14.64784 0.01295 17.5568 0.000297 -0.000748 0.000239 +P 0.00971 0.00971 2.91931 6.4e-5 6.4e-5 0.000598 +P 0.00974 2.93619 17.552 -0.000112 -0.001417 0.0011 +P 2.93619 0.00974 17.552 -0.001417 -0.000112 0.0011 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20698964 stress="-6.09644 0.14409 0.14409 0.14409 -6.09644 0.14409 0.14409 0.14409 -6.09644" pbc="T T T" +In 10.1623 10.1623 10.1623 0.016562 0.016562 0.016562 +In 10.54636 7.26377 7.26377 -0.09833 0.011043 0.011043 +In 7.26377 10.54636 7.26377 0.011043 -0.09833 0.011043 +In 7.26377 7.26377 10.54636 0.011043 0.011043 -0.09833 +In 13.22595 10.27699 7.31462 0.001247 -0.00441 -0.006066 +In 13.22595 7.31462 10.27699 0.001247 -0.006066 -0.00441 +In 10.27699 13.22595 7.31462 -0.00441 0.001247 -0.006066 +In 10.27699 7.31462 13.22595 -0.00441 -0.006066 0.001247 +In 7.31462 13.22595 10.27699 -0.006066 0.001247 -0.00441 +In 7.31462 10.27699 13.22595 -0.006066 -0.00441 0.001247 +In 10.26521 10.26521 4.42317 -0.015341 -0.015341 0.000723 +In 10.26521 4.42317 10.26521 -0.015341 0.000723 -0.015341 +In 4.42317 10.26521 10.26521 0.000723 -0.015341 -0.015341 +In 7.29666 7.29666 4.35285 0.001283 0.001283 -0.014235 +In 7.29666 4.35285 7.29666 0.001283 -0.014235 0.001283 +In 4.35285 7.29666 7.29666 -0.014235 0.001283 0.001283 +In 13.15137 13.15137 10.25704 -0.000944 -0.000944 -0.002276 +In 13.15137 10.25704 13.15137 -0.000944 -0.002276 -0.000944 +In 10.25704 13.15137 13.15137 -0.002276 -0.000944 -0.000944 +In 13.22307 7.32809 4.34725 -0.001987 0.006622 0.004536 +In 13.22307 4.34725 7.32809 -0.001987 0.004536 0.006622 +In 7.32809 13.22307 4.34725 0.006622 -0.001987 0.004536 +In 4.34725 13.22307 7.32809 0.004536 -0.001987 0.006622 +In 7.32809 4.34725 13.22307 0.006622 0.004536 -0.001987 +In 4.34725 7.32809 13.22307 0.004536 0.006622 -0.001987 +In 10.22345 4.35618 4.35618 0.001549 -0.0012 -0.0012 +In 4.35618 10.22345 4.35618 -0.0012 0.001549 -0.0012 +In 4.35618 4.35618 10.22345 -0.0012 -0.0012 0.001549 +In 16.11161 10.24949 10.24949 -0.002542 -0.003565 -0.003565 +In 10.24949 16.11161 10.24949 -0.003565 -0.002542 -0.003565 +In 10.24949 10.24949 16.11161 -0.003565 -0.003565 -0.002542 +In 16.10896 7.31629 7.31629 0.000645 0.002175 0.002175 +In 13.18241 13.18241 4.3877 -0.001488 -0.001488 0.004259 +In 13.18241 4.3877 13.18241 -0.001488 0.004259 -0.001488 +In 7.31629 16.10896 7.31629 0.002175 0.000645 0.002175 +In 7.31629 7.31629 16.10896 0.002175 0.002175 0.000645 +In 4.3877 13.18241 13.18241 0.004259 -0.001488 -0.001488 +In 10.24895 7.31759 1.46203 -0.001635 0.002222 0.000679 +In 7.31759 10.24895 1.46203 0.002222 -0.001635 0.000679 +In 10.24895 1.46203 7.31759 -0.001635 0.000679 0.002222 +In 7.31759 1.46203 10.24895 0.002222 0.000679 -0.001635 +In 1.46203 10.24895 7.31759 0.000679 -0.001635 0.002222 +In 1.46203 7.31759 10.24895 0.000679 0.002222 -0.001635 +In 4.39588 4.39588 4.39588 -0.006708 -0.006708 -0.006708 +In 16.11029 13.18769 7.31851 -0.001148 -0.005245 -0.001548 +In 13.18769 16.11029 7.31851 -0.005245 -0.001148 -0.001548 +In 16.11029 7.31851 13.18769 -0.001148 -0.001548 -0.005245 +In 13.18769 7.31851 16.11029 -0.005245 -0.001548 -0.001148 +In 7.31851 16.11029 13.18769 -0.001548 -0.001148 -0.005245 +In 7.31851 13.18769 16.11029 -0.001548 -0.005245 -0.001148 +In 16.11015 10.25051 4.38552 -0.002359 0.000377 0.006316 +In 16.11015 4.38552 10.25051 -0.002359 0.006316 0.000377 +In 10.25051 16.11015 4.38552 0.000377 -0.002359 0.006316 +In 10.25051 4.38552 16.11015 0.000377 0.006316 -0.002359 +In 4.38552 16.11015 10.25051 0.006316 -0.002359 0.000377 +In 4.38552 10.25051 16.11015 0.006316 0.000377 -0.002359 +In 13.17097 10.24927 1.47162 -0.001559 -0.006457 0.004523 +In 10.24927 13.17097 1.47162 -0.006457 -0.001559 0.004523 +In 13.17097 1.47162 10.24927 -0.001559 0.004523 -0.006457 +In 10.24927 1.47162 13.17097 -0.006457 0.004523 -0.001559 +In 1.47162 13.17097 10.24927 0.004523 -0.001559 -0.006457 +In 1.47162 10.24927 13.17097 0.004523 -0.006457 -0.001559 +In 7.31244 4.37733 1.45637 -0.00016 0.005089 0.003235 +In 7.31244 1.45637 4.37733 -0.00016 0.003235 0.005089 +In 4.37733 7.31244 1.45637 0.005089 -0.00016 0.003235 +In 4.37733 1.45637 7.31244 0.005089 0.003235 -0.00016 +In 1.45637 7.31244 4.37733 0.003235 -0.00016 0.005089 +In 1.45637 4.37733 7.31244 0.003235 0.005089 -0.00016 +In 16.09452 13.17185 13.17185 0.004244 -0.001917 -0.001917 +In 13.17185 16.09452 13.17185 -0.001917 0.004244 -0.001917 +In 13.17185 13.17185 16.09452 -0.001917 -0.001917 0.004244 +In 16.10729 4.38687 4.38687 0.000379 0.001174 0.001174 +In 4.38687 16.10729 4.38687 0.001174 0.000379 0.001174 +In 4.38687 4.38687 16.10729 0.001174 0.001174 0.000379 +In 13.17459 4.3855 1.45716 -0.000617 -4.8e-5 -0.000431 +In 13.17459 1.45716 4.3855 -0.000617 -0.000431 -4.8e-5 +In 4.3855 13.17459 1.45716 -4.8e-5 -0.000617 -0.000431 +In 1.45716 13.17459 4.3855 -0.000431 -0.000617 -4.8e-5 +In 4.3855 1.45716 13.17459 -4.8e-5 -0.000431 -0.000617 +In 1.45716 4.3855 13.17459 -0.000431 -4.8e-5 -0.000617 +In 16.0875 16.0875 10.24801 0.001736 0.001736 -0.002493 +In 16.0875 10.24801 16.0875 0.001736 -0.002493 0.001736 +In 10.24801 16.0875 16.0875 -0.002493 0.001736 0.001736 +In 16.11106 7.32003 1.45203 -0.001167 0.003182 0.001271 +In 16.11106 1.45203 7.32003 -0.001167 0.001271 0.003182 +In 7.32003 16.11106 1.45203 0.003182 -0.001167 0.001271 +In 1.45203 16.11106 7.32003 0.001271 -0.001167 0.003182 +In 7.32003 1.45203 16.11106 0.003182 0.001271 -0.001167 +In 1.45203 7.32003 16.11106 0.001271 0.003182 -0.001167 +In 10.25035 1.45111 1.45111 -0.001949 0.001947 0.001947 +In 1.45111 10.25035 1.45111 0.001947 -0.001949 0.001947 +In 1.45111 1.45111 10.25035 0.001947 0.001947 -0.001949 +In 16.10056 16.10056 4.38587 -0.001779 -0.001779 -0.001323 +In 16.10056 4.38587 16.10056 -0.001779 -0.001323 -0.001779 +In 16.09594 13.17275 1.45869 -0.001604 -0.000186 0.002289 +In 13.17275 16.09594 1.45869 -0.000186 -0.001604 0.002289 +In 4.38587 16.10056 16.10056 -0.001323 -0.001779 -0.001779 +In 16.09594 1.45869 13.17275 -0.001604 0.002289 -0.000186 +In 13.17275 1.45869 16.09594 -0.000186 0.002289 -0.001604 +In 1.45869 16.09594 13.17275 0.002289 -0.001604 -0.000186 +In 1.45869 13.17275 16.09594 0.002289 -0.000186 -0.001604 +In 4.38701 1.46524 1.46524 -0.002656 -0.000754 -0.000754 +In 1.46524 4.38701 1.46524 -0.000754 -0.002656 -0.000754 +In 1.46524 1.46524 4.38701 -0.000754 -0.000754 -0.002656 +In 16.09758 16.09758 16.09758 0.000436 0.000436 0.000436 +In 16.09814 1.46146 1.46146 0.000418 -0.000188 -0.000188 +In 1.46146 16.09814 1.46146 -0.000188 0.000418 -0.000188 +In 1.46146 1.46146 16.09814 -0.000188 -0.000188 0.000418 +P 7.99405 7.99405 7.99405 0.030098 0.030098 0.030098 +P 11.79647 8.79415 8.79415 -0.005664 0.001094 0.001094 +P 8.79415 11.79647 8.79415 0.001094 -0.005664 0.001094 +P 8.79415 8.79415 11.79647 0.001094 0.001094 -0.005664 +P 8.72554 8.72554 5.88942 0.001244 0.001244 0.045571 +P 8.72554 5.88942 8.72554 0.001244 0.045571 0.001244 +P 5.88942 8.72554 8.72554 0.045571 0.001244 0.001244 +P 11.65222 11.65222 11.65222 0.006835 0.006835 0.006835 +P 11.72703 11.72703 5.87526 0.003031 0.003031 0.004479 +P 11.72703 5.87526 11.72703 0.003031 0.004479 0.003031 +P 5.87526 11.72703 11.72703 0.004479 0.003031 0.003031 +P 11.81255 5.75819 5.75819 -0.007786 0.005267 0.005267 +P 5.75819 11.81255 5.75819 0.005267 -0.007786 0.005267 +P 5.75819 5.75819 11.81255 0.005267 0.005267 -0.007786 +P 5.85738 5.85738 5.85738 0.000764 0.000764 0.000764 +P 14.65877 11.72937 8.79409 -0.001178 -0.001324 0.005195 +P 14.65877 8.79409 11.72937 -0.001178 0.005195 -0.001324 +P 11.72937 14.65877 8.79409 -0.001324 -0.001178 0.005195 +P 11.72937 8.79409 14.65877 -0.001324 0.005195 -0.001178 +P 8.79409 14.65877 11.72937 0.005195 -0.001178 -0.001324 +P 8.79409 11.72937 14.65877 0.005195 -0.001324 -0.001178 +P 14.6507 8.78284 5.84939 -0.001185 -0.000416 0.00019 +P 14.6507 5.84939 8.78284 -0.001185 0.00019 -0.000416 +P 8.78284 14.6507 5.84939 -0.000416 -0.001185 0.00019 +P 5.84939 14.6507 8.78284 0.00019 -0.001185 -0.000416 +P 8.78284 5.84939 14.6507 -0.000416 0.00019 -0.001185 +P 5.84939 8.78284 14.6507 0.00019 -0.000416 -0.001185 +P 11.70017 8.78206 2.94082 0.003623 0.004068 0.004807 +P 8.78206 11.70017 2.94082 0.004068 0.003623 0.004807 +P 11.70017 2.94082 8.78206 0.003623 0.004807 0.004068 +P 8.78206 2.94082 11.70017 0.004068 0.004807 0.003623 +P 2.94082 11.70017 8.78206 0.004807 0.003623 0.004068 +P 2.94082 8.78206 11.70017 0.004807 0.004068 0.003623 +P 8.78087 5.84535 2.90951 -0.001299 -0.004994 0.000707 +P 8.78087 2.90951 5.84535 -0.001299 0.000707 -0.004994 +P 5.84535 8.78087 2.90951 -0.004994 -0.001299 0.000707 +P 5.84535 2.90951 8.78087 -0.004994 0.000707 -0.001299 +P 2.90951 8.78087 5.84535 0.000707 -0.001299 -0.004994 +P 2.90951 5.84535 8.78087 0.000707 -0.004994 -0.001299 +P 14.62259 14.62259 11.70723 -0.003605 -0.003605 -0.001003 +P 14.62259 11.70723 14.62259 -0.003605 -0.001003 -0.003605 +P 11.70723 14.62259 14.62259 -0.001003 -0.003605 -0.003605 +P 0.00483 8.78249 8.78249 0.002875 0.000876 0.000876 +P 14.64178 14.64178 5.85549 0.001879 0.001879 0.002329 +P 14.64178 5.85549 14.64178 0.001879 0.002329 0.001879 +P 8.78249 0.00483 8.78249 0.000876 0.002875 0.000876 +P 8.78249 8.78249 0.00483 0.000876 0.000876 0.002875 +P 5.85549 14.64178 14.64178 0.002329 0.001879 0.001879 +P 14.63804 11.7102 2.93022 0.001493 0.002277 0.000858 +P 11.7102 14.63804 2.93022 0.002277 0.001493 0.000858 +P 14.63804 2.93022 11.7102 0.001493 0.000858 0.002277 +P 11.7102 2.93022 14.63804 0.002277 0.000858 0.001493 +P 2.93022 14.63804 11.7102 0.000858 0.001493 0.002277 +P 14.65902 5.84352 2.90337 -0.001443 -0.002802 0.001459 +P 2.93022 11.7102 14.63804 0.000858 0.002277 0.001493 +P 14.65902 2.90337 5.84352 -0.001443 0.001459 -0.002802 +P 5.84352 14.65902 2.90337 -0.002802 -0.001443 0.001459 +P 2.90337 14.65902 5.84352 0.001459 -0.001443 -0.002802 +P 5.84352 2.90337 14.65902 -0.002802 0.001459 -0.001443 +P 2.90337 5.84352 14.65902 0.001459 -0.002802 -0.001443 +P 11.7143 2.91239 2.91239 0.002682 -0.000884 -0.000884 +P 2.91239 11.7143 2.91239 -0.000884 0.002682 -0.000884 +P 2.91239 2.91239 11.7143 -0.000884 -0.000884 0.002682 +P 5.84888 2.92764 2.92764 0.000601 -0.000958 -0.000958 +P 2.92764 5.84888 2.92764 -0.000958 0.000601 -0.000958 +P 2.92764 2.92764 5.84888 -0.000958 -0.000958 0.000601 +P 0.00842 11.71212 11.71212 -0.000171 0.004101 0.004101 +P 11.71212 0.00842 11.71212 0.004101 -0.000171 0.004101 +P 11.71212 11.71212 0.00842 0.004101 0.004101 -0.000171 +P 0.0027 11.71383 5.85691 0.00108 0.000549 -0.000758 +P 0.0027 5.85691 11.71383 0.00108 -0.000758 0.000549 +P 11.71383 0.0027 5.85691 0.000549 0.00108 -0.000758 +P 11.71383 5.85691 0.0027 0.000549 -0.000758 0.00108 +P 5.85691 0.0027 11.71383 -0.000758 0.00108 0.000549 +P 0.00276 5.85166 5.85166 -0.000511 -0.00238 -0.00238 +P 5.85691 11.71383 0.0027 -0.000758 0.000549 0.00108 +P 5.85166 0.00276 5.85166 -0.00238 -0.000511 -0.00238 +P 5.85166 5.85166 0.00276 -0.00238 -0.00238 -0.000511 +P 0.00867 14.63851 8.78715 0.000253 0.000527 0.005095 +P 14.63851 0.00867 8.78715 0.000527 0.000253 0.005095 +P 0.00867 8.78715 14.63851 0.000253 0.005095 0.000527 +P 14.63851 8.78715 0.00867 0.000527 0.005095 0.000253 +P 8.78715 0.00867 14.63851 0.005095 0.000253 0.000527 +P 8.78715 14.63851 0.00867 0.005095 0.000527 0.000253 +P 0.00146 8.78366 2.92092 -0.001812 0.000745 -0.003446 +P 0.00146 2.92092 8.78366 -0.001812 -0.003446 0.000745 +P 8.78366 0.00146 2.92092 0.000745 -0.001812 -0.003446 +P 2.92092 0.00146 8.78366 -0.003446 -0.001812 0.000745 +P 8.78366 2.92092 0.00146 0.000745 -0.003446 -0.001812 +P 2.92092 8.78366 0.00146 -0.003446 0.000745 -0.001812 +P 17.5578 14.63352 14.63352 -0.001951 -0.000395 -0.000395 +P 14.63352 17.5578 14.63352 -0.000395 -0.001951 -0.000395 +P 14.63352 14.63352 17.5578 -0.000395 -0.000395 -0.001951 +P 17.55796 14.6354 2.92195 -1.8e-5 -0.000211 -0.00093 +P 14.6354 17.55796 2.92195 -0.000211 -1.8e-5 -0.00093 +P 17.55796 2.92195 14.6354 -1.8e-5 -0.00093 -0.000211 +P 14.6354 2.92195 17.55796 -0.000211 -0.00093 -1.8e-5 +P 2.92195 17.55796 14.6354 -0.00093 -1.8e-5 -0.000211 +P 2.92195 14.6354 17.55796 -0.00093 -0.000211 -1.8e-5 +P 0.00201 2.92328 2.92328 -0.002381 -0.001553 -0.001553 +P 2.92328 0.00201 2.92328 -0.001553 -0.002381 -0.001553 +P 2.92328 2.92328 0.00201 -0.001553 -0.001553 -0.002381 +P 17.55072 17.55072 11.71026 -0.001323 -0.001323 -0.000315 +P 17.55072 11.71026 17.55072 -0.001323 -0.000315 -0.001323 +P 11.71026 17.55072 17.55072 -0.000315 -0.001323 -0.001323 +P 0.00201 0.00201 5.84693 -0.000772 -0.000772 0.000306 +P 0.00201 5.84693 0.00201 -0.000772 0.000306 -0.000772 +P 5.84693 0.00201 0.00201 0.000306 -0.000772 -0.000772 +P 17.56019 17.56019 17.56019 -0.001201 -0.001201 -0.001201 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21049919 stress="-6.01851 0.10395 0.10395 0.10395 -6.01851 0.10395 0.10395 0.10395 -6.01851" pbc="T T T" +In 10.17085 10.17085 10.17085 0.004366 0.004366 0.004366 +In 10.53244 7.26668 7.26668 -0.000358 0.000788 0.000788 +In 7.26668 10.53244 7.26668 0.000788 -0.000358 0.000788 +In 7.26668 7.26668 10.53244 0.000788 0.000788 -0.000358 +In 13.22359 10.27404 7.31451 0.001521 0.00102 -0.000636 +In 13.22359 7.31451 10.27404 0.001521 -0.000636 0.00102 +In 10.27404 13.22359 7.31451 0.00102 0.001521 -0.000636 +In 10.27404 7.31451 13.22359 0.00102 -0.000636 0.001521 +In 7.31451 13.22359 10.27404 -0.000636 0.001521 0.00102 +In 7.31451 10.27404 13.22359 -0.000636 0.00102 0.001521 +In 10.26172 10.26172 4.42584 -0.000364 -0.000364 -9.6e-5 +In 10.26172 4.42584 10.26172 -0.000364 -9.6e-5 -0.000364 +In 4.42584 10.26172 10.26172 -9.6e-5 -0.000364 -0.000364 +In 7.29503 7.29503 4.3502 0.000485 0.000485 -0.00109 +In 7.29503 4.3502 7.29503 0.000485 -0.00109 0.000485 +In 4.3502 7.29503 7.29503 -0.00109 0.000485 0.000485 +In 13.15278 13.15278 10.25503 0.000452 0.000452 -0.000422 +In 13.15278 10.25503 13.15278 0.000452 -0.000422 0.000452 +In 10.25503 13.15278 13.15278 -0.000422 0.000452 0.000452 +In 13.2206 7.32833 4.35101 0.001381 0.000302 -0.000158 +In 13.2206 4.35101 7.32833 0.001381 -0.000158 0.000302 +In 7.32833 13.2206 4.35101 0.000302 0.001381 -0.000158 +In 4.35101 13.2206 7.32833 -0.000158 0.001381 0.000302 +In 7.32833 4.35101 13.2206 0.000302 -0.000158 0.001381 +In 4.35101 7.32833 13.2206 -0.000158 0.000302 0.001381 +In 10.22597 4.35669 4.35669 -0.000835 -0.000416 -0.000416 +In 4.35669 10.22597 4.35669 -0.000416 -0.000835 -0.000416 +In 4.35669 4.35669 10.22597 -0.000416 -0.000416 -0.000835 +In 16.11192 10.24947 10.24947 0.000807 -0.000231 -0.000231 +In 10.24947 16.11192 10.24947 -0.000231 0.000807 -0.000231 +In 10.24947 10.24947 16.11192 -0.000231 -0.000231 0.000807 +In 16.11025 7.31708 7.31708 0.000824 -0.000286 -0.000286 +In 13.18176 13.18176 4.39031 -0.000192 -0.000192 0.000749 +In 13.18176 4.39031 13.18176 -0.000192 0.000749 -0.000192 +In 7.31708 16.11025 7.31708 -0.000286 0.000824 -0.000286 +In 7.31708 7.31708 16.11025 -0.000286 -0.000286 0.000824 +In 4.39031 13.18176 13.18176 0.000749 -0.000192 -0.000192 +In 10.24948 7.31846 1.46359 -0.000106 -0.000814 0.000161 +In 7.31846 10.24948 1.46359 -0.000814 -0.000106 0.000161 +In 10.24948 1.46359 7.31846 -0.000106 0.000161 -0.000814 +In 7.31846 1.46359 10.24948 -0.000814 0.000161 -0.000106 +In 1.46359 10.24948 7.31846 0.000161 -0.000106 -0.000814 +In 1.46359 7.31846 10.24948 0.000161 -0.000814 -0.000106 +In 4.39407 4.39407 4.39407 -0.00189 -0.00189 -0.00189 +In 16.10967 13.18578 7.31938 0.001291 0.0002 -0.00042 +In 13.18578 16.10967 7.31938 0.0002 0.001291 -0.00042 +In 16.10967 7.31938 13.18578 0.001291 -0.00042 0.0002 +In 13.18578 7.31938 16.10967 0.0002 -0.00042 0.001291 +In 7.31938 16.10967 13.18578 -0.00042 0.001291 0.0002 +In 7.31938 13.18578 16.10967 -0.00042 0.0002 0.001291 +In 16.10983 10.25075 4.38711 0.000291 -0.000609 0.00091 +In 16.10983 4.38711 10.25075 0.000291 0.00091 -0.000609 +In 10.25075 16.10983 4.38711 -0.000609 0.000291 0.00091 +In 10.25075 4.38711 16.10983 -0.000609 0.00091 0.000291 +In 4.38711 16.10983 10.25075 0.00091 0.000291 -0.000609 +In 4.38711 10.25075 16.10983 0.00091 -0.000609 0.000291 +In 13.17061 10.24862 1.4739 0.000159 -8.3e-5 0.000463 +In 10.24862 13.17061 1.4739 -8.3e-5 0.000159 0.000463 +In 13.17061 1.4739 10.24862 0.000159 0.000463 -8.3e-5 +In 10.24862 1.4739 13.17061 -8.3e-5 0.000463 0.000159 +In 1.4739 13.17061 10.24862 0.000463 0.000159 -8.3e-5 +In 1.4739 10.24862 13.17061 0.000463 -8.3e-5 0.000159 +In 7.3125 4.37778 1.45661 -0.00074 -0.000525 -0.00089 +In 7.3125 1.45661 4.37778 -0.00074 -0.00089 -0.000525 +In 4.37778 7.3125 1.45661 -0.000525 -0.00074 -0.00089 +In 4.37778 1.45661 7.3125 -0.000525 -0.00089 -0.00074 +In 1.45661 7.3125 4.37778 -0.00089 -0.00074 -0.000525 +In 1.45661 4.37778 7.3125 -0.00089 -0.000525 -0.00074 +In 16.09507 13.17102 13.17102 0.000992 -0.000498 -0.000498 +In 13.17102 16.09507 13.17102 -0.000498 0.000992 -0.000498 +In 13.17102 13.17102 16.09507 -0.000498 -0.000498 0.000992 +In 16.10646 4.3868 4.3868 0.000823 0.001122 0.001122 +In 4.3868 16.10646 4.3868 0.001122 0.000823 0.001122 +In 4.3868 4.3868 16.10646 0.001122 0.001122 0.000823 +In 13.17511 4.38572 1.45703 -0.000893 5.2e-5 0.000524 +In 13.17511 1.45703 4.38572 -0.000893 0.000524 5.2e-5 +In 4.38572 13.17511 1.45703 5.2e-5 -0.000893 0.000524 +In 1.45703 13.17511 4.38572 0.000524 -0.000893 5.2e-5 +In 4.38572 1.45703 13.17511 5.2e-5 0.000524 -0.000893 +In 1.45703 4.38572 13.17511 0.000524 5.2e-5 -0.000893 +In 16.08764 16.08764 10.24819 0.001545 0.001545 -0.001483 +In 16.08764 10.24819 16.08764 0.001545 -0.001483 0.001545 +In 10.24819 16.08764 16.08764 -0.001483 0.001545 0.001545 +In 16.10943 7.32055 1.45268 0.000445 0.000176 -0.000583 +In 16.10943 1.45268 7.32055 0.000445 -0.000583 0.000176 +In 7.32055 16.10943 1.45268 0.000176 0.000445 -0.000583 +In 1.45268 16.10943 7.32055 -0.000583 0.000445 0.000176 +In 7.32055 1.45268 16.10943 0.000176 -0.000583 0.000445 +In 1.45268 7.32055 16.10943 -0.000583 0.000176 0.000445 +In 10.24966 1.45137 1.45137 -0.000482 0.000391 0.000391 +In 1.45137 10.24966 1.45137 0.000391 -0.000482 0.000391 +In 1.45137 1.45137 10.24966 0.000391 0.000391 -0.000482 +In 16.09991 16.09991 4.38607 0.000376 0.000376 0.000826 +In 16.09991 4.38607 16.09991 0.000376 0.000826 0.000376 +In 16.09522 13.17228 1.45899 0.00026 -0.000368 0.000351 +In 13.17228 16.09522 1.45899 -0.000368 0.00026 0.000351 +In 4.38607 16.09991 16.09991 0.000826 0.000376 0.000376 +In 16.09522 1.45899 13.17228 0.00026 0.000351 -0.000368 +In 13.17228 1.45899 16.09522 -0.000368 0.000351 0.00026 +In 1.45899 16.09522 13.17228 0.000351 0.00026 -0.000368 +In 1.45899 13.17228 16.09522 0.000351 -0.000368 0.00026 +In 4.38652 1.46416 1.46416 0.000807 -0.000225 -0.000225 +In 1.46416 4.38652 1.46416 -0.000225 0.000807 -0.000225 +In 1.46416 1.46416 4.38652 -0.000225 -0.000225 0.000807 +In 16.09715 16.09715 16.09715 -0.000345 -0.000345 -0.000345 +In 16.0977 1.46094 1.46094 -2.2e-5 -5.7e-5 -5.7e-5 +In 1.46094 16.0977 1.46094 -5.7e-5 -2.2e-5 -5.7e-5 +In 1.46094 1.46094 16.0977 -5.7e-5 -5.7e-5 -2.2e-5 +P 7.99859 7.99859 7.99859 -0.006583 -0.006583 -0.006583 +P 11.7919 8.79446 8.79446 -0.000718 -0.000759 -0.000759 +P 8.79446 11.7919 8.79446 -0.000759 -0.000718 -0.000759 +P 8.79446 8.79446 11.7919 -0.000759 -0.000759 -0.000718 +P 8.72324 8.72324 5.89138 -0.0012 -0.0012 -0.003004 +P 8.72324 5.89138 8.72324 -0.0012 -0.003004 -0.0012 +P 5.89138 8.72324 8.72324 -0.003004 -0.0012 -0.0012 +P 11.65748 11.65748 11.65748 0.004346 0.004346 0.004346 +P 11.72561 11.72561 5.87597 -0.000519 -0.000519 0.000412 +P 11.72561 5.87597 11.72561 -0.000519 0.000412 -0.000519 +P 5.87597 11.72561 11.72561 0.000412 -0.000519 -0.000519 +P 11.80636 5.76337 5.76337 -0.001583 0.001396 0.001396 +P 5.76337 11.80636 5.76337 0.001396 -0.001583 0.001396 +P 5.76337 5.76337 11.80636 0.001396 0.001396 -0.001583 +P 5.85628 5.85628 5.85628 -0.002587 -0.002587 -0.002587 +P 14.65749 11.72704 8.79379 -0.000929 0.000296 0.001575 +P 14.65749 8.79379 11.72704 -0.000929 0.001575 0.000296 +P 11.72704 14.65749 8.79379 0.000296 -0.000929 0.001575 +P 11.72704 8.79379 14.65749 0.000296 0.001575 -0.000929 +P 8.79379 14.65749 11.72704 0.001575 -0.000929 0.000296 +P 8.79379 11.72704 14.65749 0.001575 0.000296 -0.000929 +P 14.65074 8.78236 5.8503 0.001527 0.000656 0.001149 +P 14.65074 5.8503 8.78236 0.001527 0.001149 0.000656 +P 8.78236 14.65074 5.8503 0.000656 0.001527 0.001149 +P 5.8503 14.65074 8.78236 0.001149 0.001527 0.000656 +P 8.78236 5.8503 14.65074 0.000656 0.001149 0.001527 +P 5.8503 8.78236 14.65074 0.001149 0.000656 0.001527 +P 11.69988 8.78251 2.94349 0.000196 0.000476 -0.000293 +P 8.78251 11.69988 2.94349 0.000476 0.000196 -0.000293 +P 11.69988 2.94349 8.78251 0.000196 -0.000293 0.000476 +P 8.78251 2.94349 11.69988 0.000476 -0.000293 0.000196 +P 2.94349 11.69988 8.78251 -0.000293 0.000196 0.000476 +P 2.94349 8.78251 11.69988 -0.000293 0.000476 0.000196 +P 8.78177 5.84437 2.90999 -0.000641 -0.000256 -0.001914 +P 8.78177 2.90999 5.84437 -0.000641 -0.001914 -0.000256 +P 5.84437 8.78177 2.90999 -0.000256 -0.000641 -0.001914 +P 5.84437 2.90999 8.78177 -0.000256 -0.001914 -0.000641 +P 2.90999 8.78177 5.84437 -0.001914 -0.000641 -0.000256 +P 2.90999 5.84437 8.78177 -0.001914 -0.000256 -0.000641 +P 14.62254 14.62254 11.70714 0.000103 0.000103 -0.000568 +P 14.62254 11.70714 14.62254 0.000103 -0.000568 0.000103 +P 11.70714 14.62254 14.62254 -0.000568 0.000103 0.000103 +P 0.00643 8.78302 8.78302 0.000634 0.000571 0.000571 +P 14.6418 14.6418 5.85708 -0.000877 -0.000877 0.001942 +P 14.6418 5.85708 14.6418 -0.000877 0.001942 -0.000877 +P 8.78302 0.00643 8.78302 0.000571 0.000634 0.000571 +P 8.78302 8.78302 0.00643 0.000571 0.000571 0.000634 +P 5.85708 14.6418 14.6418 0.001942 -0.000877 -0.000877 +P 14.63787 11.71061 2.93171 -0.000502 2.1e-5 0.001143 +P 11.71061 14.63787 2.93171 2.1e-5 -0.000502 0.001143 +P 14.63787 2.93171 11.71061 -0.000502 0.001143 2.1e-5 +P 11.71061 2.93171 14.63787 2.1e-5 0.001143 -0.000502 +P 2.93171 14.63787 11.71061 0.001143 -0.000502 2.1e-5 +P 14.657 5.84431 2.90528 -0.000281 -0.000544 6.4e-5 +P 2.93171 11.71061 14.63787 0.001143 2.1e-5 -0.000502 +P 14.657 2.90528 5.84431 -0.000281 6.4e-5 -0.000544 +P 5.84431 14.657 2.90528 -0.000544 -0.000281 6.4e-5 +P 2.90528 14.657 5.84431 6.4e-5 -0.000281 -0.000544 +P 5.84431 2.90528 14.657 -0.000544 6.4e-5 -0.000281 +P 2.90528 5.84431 14.657 6.4e-5 -0.000544 -0.000281 +P 11.715 2.91224 2.91224 0.00129 -0.000178 -0.000178 +P 2.91224 11.715 2.91224 -0.000178 0.00129 -0.000178 +P 2.91224 2.91224 11.715 -0.000178 -0.000178 0.00129 +P 5.84876 2.92688 2.92688 0.000184 -0.001864 -0.001864 +P 2.92688 5.84876 2.92688 -0.001864 0.000184 -0.001864 +P 2.92688 2.92688 5.84876 -0.001864 -0.001864 0.000184 +P 0.00997 11.71207 11.71207 0.000377 -0.000259 -0.000259 +P 11.71207 0.00997 11.71207 -0.000259 0.000377 -0.000259 +P 11.71207 11.71207 0.00997 -0.000259 -0.000259 0.000377 +P 0.00356 11.71368 5.85748 -7.0e-6 0.00015 0.000747 +P 0.00356 5.85748 11.71368 -7.0e-6 0.000747 0.00015 +P 11.71368 0.00356 5.85748 0.00015 -7.0e-6 0.000747 +P 11.71368 5.85748 0.00356 0.00015 0.000747 -7.0e-6 +P 5.85748 0.00356 11.71368 0.000747 -7.0e-6 0.00015 +P 0.00266 5.85146 5.85146 -8.8e-5 -0.000221 -0.000221 +P 5.85748 11.71368 0.00356 0.000747 0.00015 -7.0e-6 +P 5.85146 0.00266 5.85146 -0.000221 -8.8e-5 -0.000221 +P 5.85146 5.85146 0.00266 -0.000221 -0.000221 -8.8e-5 +P 0.00865 14.63747 8.78805 -0.000394 -0.000677 0.000426 +P 14.63747 0.00865 8.78805 -0.000677 -0.000394 0.000426 +P 0.00865 8.78805 14.63747 -0.000394 0.000426 -0.000677 +P 14.63747 8.78805 0.00865 -0.000677 0.000426 -0.000394 +P 8.78805 0.00865 14.63747 0.000426 -0.000394 -0.000677 +P 8.78805 14.63747 0.00865 0.000426 -0.000677 -0.000394 +P 0.00088 8.78379 2.92134 -0.001169 0.00023 -0.000754 +P 0.00088 2.92134 8.78379 -0.001169 -0.000754 0.00023 +P 8.78379 0.00088 2.92134 0.00023 -0.001169 -0.000754 +P 2.92134 0.00088 8.78379 -0.000754 -0.001169 0.00023 +P 8.78379 2.92134 0.00088 0.00023 -0.000754 -0.001169 +P 2.92134 8.78379 0.00088 -0.000754 0.00023 -0.001169 +P 17.5575 14.63312 14.63312 7.2e-5 -0.000232 -0.000232 +P 14.63312 17.5575 14.63312 -0.000232 7.2e-5 -0.000232 +P 14.63312 14.63312 17.5575 -0.000232 -0.000232 7.2e-5 +P 17.55757 14.63525 2.92178 -0.00036 -0.000404 0.000525 +P 14.63525 17.55757 2.92178 -0.000404 -0.00036 0.000525 +P 17.55757 2.92178 14.63525 -0.00036 0.000525 -0.000404 +P 14.63525 2.92178 17.55757 -0.000404 0.000525 -0.00036 +P 2.92178 17.55757 14.63525 0.000525 -0.00036 -0.000404 +P 2.92178 14.63525 17.55757 0.000525 -0.000404 -0.00036 +P 0.00109 2.92289 2.92289 -0.000759 -4.0e-6 -4.0e-6 +P 2.92289 0.00109 2.92289 -4.0e-6 -0.000759 -4.0e-6 +P 2.92289 2.92289 0.00109 -4.0e-6 -4.0e-6 -0.000759 +P 17.55088 17.55088 11.7102 0.000551 0.000551 2.2e-5 +P 17.55088 11.7102 17.55088 0.000551 2.2e-5 0.000551 +P 11.7102 17.55088 17.55088 2.2e-5 0.000551 0.000551 +P 0.00138 0.00138 5.84781 -0.000738 -0.000738 0.001348 +P 0.00138 5.84781 0.00138 -0.000738 0.001348 -0.000738 +P 5.84781 0.00138 0.00138 0.001348 -0.000738 -0.000738 +P 17.5597 17.5597 17.5597 -0.000697 -0.000697 -0.000697 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20856512 stress="-6.03949 0.11726 0.11726 0.11726 -6.03949 0.11726 0.11726 0.11726 -6.03949" pbc="T T T" +In 10.1631 10.1631 10.1631 0.016789 0.016789 0.016789 +In 10.54161 7.26431 7.26431 -0.049908 0.003194 0.003194 +In 7.26431 10.54161 7.26431 0.003194 -0.049908 0.003194 +In 7.26431 7.26431 10.54161 0.003194 0.003194 -0.049908 +In 13.22601 10.27677 7.31432 -0.001093 -0.004146 -0.001852 +In 13.22601 7.31432 10.27677 -0.001093 -0.001852 -0.004146 +In 10.27677 13.22601 7.31432 -0.004146 -0.001093 -0.001852 +In 10.27677 7.31432 13.22601 -0.004146 -0.001852 -0.001093 +In 7.31432 13.22601 10.27677 -0.001852 -0.001093 -0.004146 +In 7.31432 10.27677 13.22601 -0.001852 -0.004146 -0.001093 +In 10.26447 10.26447 4.42321 -0.009544 -0.009544 0.005328 +In 10.26447 4.42321 10.26447 -0.009544 0.005328 -0.009544 +In 4.42321 10.26447 10.26447 0.005328 -0.009544 -0.009544 +In 7.29672 7.29672 4.35216 0.002434 0.002434 -0.005457 +In 7.29672 4.35216 7.29672 0.002434 -0.005457 0.002434 +In 4.35216 7.29672 7.29672 -0.005457 0.002434 0.002434 +In 13.15133 13.15133 10.25693 -0.000394 -0.000394 -0.001158 +In 13.15133 10.25693 13.15133 -0.000394 -0.001158 -0.000394 +In 10.25693 13.15133 13.15133 -0.001158 -0.000394 -0.000394 +In 13.22297 7.32841 4.34747 -0.00271 0.001935 0.00497 +In 13.22297 4.34747 7.32841 -0.00271 0.00497 0.001935 +In 7.32841 13.22297 4.34747 0.001935 -0.00271 0.00497 +In 4.34747 13.22297 7.32841 0.00497 -0.00271 0.001935 +In 7.32841 4.34747 13.22297 0.001935 0.00497 -0.00271 +In 4.34747 7.32841 13.22297 0.00497 0.001935 -0.00271 +In 10.22352 4.35613 4.35613 0.005291 -0.00028 -0.00028 +In 4.35613 10.22352 4.35613 -0.00028 0.005291 -0.00028 +In 4.35613 4.35613 10.22352 -0.00028 -0.00028 0.005291 +In 16.11149 10.24932 10.24932 -0.000549 -0.000658 -0.000658 +In 10.24932 16.11149 10.24932 -0.000658 -0.000549 -0.000658 +In 10.24932 10.24932 16.11149 -0.000658 -0.000658 -0.000549 +In 16.10899 7.31639 7.31639 0.000895 0.001237 0.001237 +In 13.18234 13.18234 4.38791 -0.000834 -0.000834 0.003767 +In 13.18234 4.38791 13.18234 -0.000834 0.003767 -0.000834 +In 7.31639 16.10899 7.31639 0.001237 0.000895 0.001237 +In 7.31639 7.31639 16.10899 0.001237 0.001237 0.000895 +In 4.38791 13.18234 13.18234 0.003767 -0.000834 -0.000834 +In 10.24888 7.3177 1.46206 0.000452 0.001517 0.001972 +In 7.3177 10.24888 1.46206 0.001517 0.000452 0.001972 +In 10.24888 1.46206 7.3177 0.000452 0.001972 0.001517 +In 7.3177 1.46206 10.24888 0.001517 0.001972 0.000452 +In 1.46206 10.24888 7.3177 0.001972 0.000452 0.001517 +In 1.46206 7.3177 10.24888 0.001972 0.001517 0.000452 +In 4.39556 4.39556 4.39556 -0.004403 -0.004403 -0.004403 +In 16.11024 13.18743 7.31844 -0.000798 -0.00353 0.000889 +In 13.18743 16.11024 7.31844 -0.00353 -0.000798 0.000889 +In 16.11024 7.31844 13.18743 -0.000798 0.000889 -0.00353 +In 13.18743 7.31844 16.11024 -0.00353 0.000889 -0.000798 +In 7.31844 16.11024 13.18743 0.000889 -0.000798 -0.00353 +In 7.31844 13.18743 16.11024 0.000889 -0.00353 -0.000798 +In 16.11004 10.25052 4.38583 -0.001576 0.000323 0.003685 +In 16.11004 4.38583 10.25052 -0.001576 0.003685 0.000323 +In 10.25052 16.11004 4.38583 0.000323 -0.001576 0.003685 +In 10.25052 4.38583 16.11004 0.000323 0.003685 -0.001576 +In 4.38583 16.11004 10.25052 0.003685 -0.001576 0.000323 +In 4.38583 10.25052 16.11004 0.003685 0.000323 -0.001576 +In 13.17089 10.24896 1.47184 -0.000439 -0.001937 0.003023 +In 10.24896 13.17089 1.47184 -0.001937 -0.000439 0.003023 +In 13.17089 1.47184 10.24896 -0.000439 0.003023 -0.001937 +In 10.24896 1.47184 13.17089 -0.001937 0.003023 -0.000439 +In 1.47184 13.17089 10.24896 0.003023 -0.000439 -0.001937 +In 1.47184 10.24896 13.17089 0.003023 -0.001937 -0.000439 +In 7.31244 4.37758 1.45653 -0.000646 0.001699 0.000296 +In 7.31244 1.45653 4.37758 -0.000646 0.000296 0.001699 +In 4.37758 7.31244 1.45653 0.001699 -0.000646 0.000296 +In 4.37758 1.45653 7.31244 0.001699 0.000296 -0.000646 +In 1.45653 7.31244 4.37758 0.000296 -0.000646 0.001699 +In 1.45653 4.37758 7.31244 0.000296 0.001699 -0.000646 +In 16.09473 13.17176 13.17176 0.001165 -0.00092 -0.00092 +In 13.17176 16.09473 13.17176 -0.00092 0.001165 -0.00092 +In 13.17176 13.17176 16.09473 -0.00092 -0.00092 0.001165 +In 16.10731 4.38693 4.38693 -0.000196 5.0e-6 5.0e-6 +In 4.38693 16.10731 4.38693 5.0e-6 -0.000196 5.0e-6 +In 4.38693 4.38693 16.10731 5.0e-6 5.0e-6 -0.000196 +In 13.17456 4.3855 1.45714 0.00027 -0.000359 -0.000428 +In 13.17456 1.45714 4.3855 0.00027 -0.000428 -0.000359 +In 4.3855 13.17456 1.45714 -0.000359 0.00027 -0.000428 +In 1.45714 13.17456 4.3855 -0.000428 0.00027 -0.000359 +In 4.3855 1.45714 13.17456 -0.000359 -0.000428 0.00027 +In 1.45714 4.3855 13.17456 -0.000428 -0.000359 0.00027 +In 16.08758 16.08758 10.24789 0.000151 0.000151 0.000449 +In 16.08758 10.24789 16.08758 0.000151 0.000449 0.000151 +In 10.24789 16.08758 16.08758 0.000449 0.000151 0.000151 +In 16.111 7.32018 1.45209 -0.002018 0.001408 0.000344 +In 16.111 1.45209 7.32018 -0.002018 0.000344 0.001408 +In 7.32018 16.111 1.45209 0.001408 -0.002018 0.000344 +In 1.45209 16.111 7.32018 0.000344 -0.002018 0.001408 +In 7.32018 1.45209 16.111 0.001408 0.000344 -0.002018 +In 1.45209 7.32018 16.111 0.000344 0.001408 -0.002018 +In 10.25025 1.45121 1.45121 -0.000277 0.000734 0.000734 +In 1.45121 10.25025 1.45121 0.000734 -0.000277 0.000734 +In 1.45121 1.45121 10.25025 0.000734 0.000734 -0.000277 +In 16.10048 16.10048 4.38581 -0.001034 -0.001034 -0.000868 +In 16.10048 4.38581 16.10048 -0.001034 -0.000868 -0.001034 +In 16.09586 13.17274 1.4588 -0.0011 -0.000161 0.000687 +In 13.17274 16.09586 1.4588 -0.000161 -0.0011 0.000687 +In 4.38581 16.10048 16.10048 -0.000868 -0.001034 -0.001034 +In 16.09586 1.4588 13.17274 -0.0011 0.000687 -0.000161 +In 13.17274 1.4588 16.09586 -0.000161 0.000687 -0.0011 +In 1.4588 16.09586 13.17274 0.000687 -0.0011 -0.000161 +In 1.4588 13.17274 16.09586 0.000687 -0.000161 -0.0011 +In 4.38688 1.46521 1.46521 -0.001841 -0.001328 -0.001328 +In 1.46521 4.38688 1.46521 -0.001328 -0.001841 -0.001328 +In 1.46521 1.46521 4.38688 -0.001328 -0.001328 -0.001841 +In 16.0976 16.0976 16.0976 -0.000176 -0.000176 -0.000176 +In 16.09816 1.46145 1.46145 -0.000199 -0.000683 -0.000683 +In 1.46145 16.09816 1.46145 -0.000683 -0.000199 -0.000683 +In 1.46145 1.46145 16.09816 -0.000683 -0.000683 -0.000199 +P 7.9955 7.9955 7.9955 0.022041 0.022041 0.022041 +P 11.7962 8.7942 8.7942 -0.008383 -0.004303 -0.004303 +P 8.7942 11.7962 8.7942 -0.004303 -0.008383 -0.004303 +P 8.7942 8.7942 11.7962 -0.004303 -0.004303 -0.008383 +P 8.7256 8.7256 5.89162 -0.003579 -0.003579 0.015463 +P 8.7256 5.89162 8.7256 -0.003579 0.015463 -0.003579 +P 5.89162 8.7256 8.7256 0.015463 -0.003579 -0.003579 +P 11.65255 11.65255 11.65255 0.007503 0.007503 0.007503 +P 11.72717 11.72717 5.87548 -0.001314 -0.001314 -9.8e-5 +P 11.72717 5.87548 11.72717 -0.001314 -9.8e-5 -0.001314 +P 5.87548 11.72717 11.72717 -9.8e-5 -0.001314 -0.001314 +P 11.81217 5.75845 5.75845 -0.016657 0.015087 0.015087 +P 5.75845 11.81217 5.75845 0.015087 -0.016657 0.015087 +P 5.75845 5.75845 11.81217 0.015087 0.015087 -0.016657 +P 5.85741 5.85741 5.85741 0.000349 0.000349 0.000349 +P 14.65871 11.7293 8.79434 -0.001415 -0.002353 0.001289 +P 14.65871 8.79434 11.7293 -0.001415 0.001289 -0.002353 +P 11.7293 14.65871 8.79434 -0.002353 -0.001415 0.001289 +P 11.7293 8.79434 14.65871 -0.002353 0.001289 -0.001415 +P 8.79434 14.65871 11.7293 0.001289 -0.001415 -0.002353 +P 8.79434 11.7293 14.65871 0.001289 -0.002353 -0.001415 +P 14.65064 8.78282 5.8494 0.001102 -0.000873 0.000744 +P 14.65064 5.8494 8.78282 0.001102 0.000744 -0.000873 +P 8.78282 14.65064 5.8494 -0.000873 0.001102 0.000744 +P 5.8494 14.65064 8.78282 0.000744 0.001102 -0.000873 +P 8.78282 5.8494 14.65064 -0.000873 0.000744 0.001102 +P 5.8494 8.78282 14.65064 0.000744 -0.000873 0.001102 +P 11.70034 8.78225 2.94105 -0.000311 0.001068 0.003746 +P 8.78225 11.70034 2.94105 0.001068 -0.000311 0.003746 +P 11.70034 2.94105 8.78225 -0.000311 0.003746 0.001068 +P 8.78225 2.94105 11.70034 0.001068 0.003746 -0.000311 +P 2.94105 11.70034 8.78225 0.003746 -0.000311 0.001068 +P 2.94105 8.78225 11.70034 0.003746 0.001068 -0.000311 +P 8.78081 5.84511 2.90954 0.001579 -0.001845 0.000341 +P 8.78081 2.90954 5.84511 0.001579 0.000341 -0.001845 +P 5.84511 8.78081 2.90954 -0.001845 0.001579 0.000341 +P 5.84511 2.90954 8.78081 -0.001845 0.000341 0.001579 +P 2.90954 8.78081 5.84511 0.000341 0.001579 -0.001845 +P 2.90954 5.84511 8.78081 0.000341 -0.001845 0.001579 +P 14.62242 14.62242 11.70718 -0.001376 -0.001376 -0.001022 +P 14.62242 11.70718 14.62242 -0.001376 -0.001022 -0.001376 +P 11.70718 14.62242 14.62242 -0.001022 -0.001376 -0.001376 +P 0.00497 8.78253 8.78253 0.002264 0.000418 0.000418 +P 14.64187 14.64187 5.8556 0.000913 0.000913 0.002099 +P 14.64187 5.8556 14.64187 0.000913 0.002099 0.000913 +P 8.78253 0.00497 8.78253 0.000418 0.002264 0.000418 +P 8.78253 8.78253 0.00497 0.000418 0.000418 0.002264 +P 5.8556 14.64187 14.64187 0.002099 0.000913 0.000913 +P 14.63811 11.71031 2.93026 0.000128 0.00057 0.001874 +P 11.71031 14.63811 2.93026 0.00057 0.000128 0.001874 +P 14.63811 2.93026 11.71031 0.000128 0.001874 0.00057 +P 11.71031 2.93026 14.63811 0.00057 0.001874 0.000128 +P 2.93026 14.63811 11.71031 0.001874 0.000128 0.00057 +P 14.65895 5.84338 2.90344 -0.002063 0.000123 0.002081 +P 2.93026 11.71031 14.63811 0.001874 0.00057 0.000128 +P 14.65895 2.90344 5.84338 -0.002063 0.002081 0.000123 +P 5.84338 14.65895 2.90344 0.000123 -0.002063 0.002081 +P 2.90344 14.65895 5.84338 0.002081 -0.002063 0.000123 +P 5.84338 2.90344 14.65895 0.000123 0.002081 -0.002063 +P 2.90344 5.84338 14.65895 0.002081 0.000123 -0.002063 +P 11.71442 2.91234 2.91234 0.001011 -0.000888 -0.000888 +P 2.91234 11.71442 2.91234 -0.000888 0.001011 -0.000888 +P 2.91234 2.91234 11.71442 -0.000888 -0.000888 0.001011 +P 5.84891 2.92759 2.92759 0.000556 -0.001137 -0.001137 +P 2.92759 5.84891 2.92759 -0.001137 0.000556 -0.001137 +P 2.92759 2.92759 5.84891 -0.001137 -0.001137 0.000556 +P 0.00841 11.71232 11.71232 0.002182 0.000199 0.000199 +P 11.71232 0.00841 11.71232 0.000199 0.002182 0.000199 +P 11.71232 11.71232 0.00841 0.000199 0.000199 0.002182 +P 0.00275 11.71386 5.85687 0.001879 -0.00066 0.000375 +P 0.00275 5.85687 11.71386 0.001879 0.000375 -0.00066 +P 11.71386 0.00275 5.85687 -0.00066 0.001879 0.000375 +P 11.71386 5.85687 0.00275 -0.00066 0.000375 0.001879 +P 5.85687 0.00275 11.71386 0.000375 0.001879 -0.00066 +P 0.00274 5.85154 5.85154 -0.000377 -0.000379 -0.000379 +P 5.85687 11.71386 0.00275 0.000375 -0.00066 0.001879 +P 5.85154 0.00274 5.85154 -0.000379 -0.000377 -0.000379 +P 5.85154 5.85154 0.00274 -0.000379 -0.000379 -0.000377 +P 0.00868 14.63854 8.7874 -5.8e-5 -0.001101 0.001493 +P 14.63854 0.00868 8.7874 -0.001101 -5.8e-5 0.001493 +P 0.00868 8.7874 14.63854 -5.8e-5 0.001493 -0.001101 +P 14.63854 8.7874 0.00868 -0.001101 0.001493 -5.8e-5 +P 8.7874 0.00868 14.63854 0.001493 -5.8e-5 -0.001101 +P 8.7874 14.63854 0.00868 0.001493 -0.001101 -5.8e-5 +P 0.00137 8.78369 2.92075 -0.000459 0.000561 0.000989 +P 0.00137 2.92075 8.78369 -0.000459 0.000989 0.000561 +P 8.78369 0.00137 2.92075 0.000561 -0.000459 0.000989 +P 2.92075 0.00137 8.78369 0.000989 -0.000459 0.000561 +P 8.78369 2.92075 0.00137 0.000561 0.000989 -0.000459 +P 2.92075 8.78369 0.00137 0.000989 0.000561 -0.000459 +P 17.5577 14.6335 14.6335 -0.000615 -5.8e-5 -5.8e-5 +P 14.6335 17.5577 14.6335 -5.8e-5 -0.000615 -5.8e-5 +P 14.6335 14.6335 17.5577 -5.8e-5 -5.8e-5 -0.000615 +P 17.55796 14.63539 2.92191 0.000111 -0.000208 -0.000539 +P 14.63539 17.55796 2.92191 -0.000208 0.000111 -0.000539 +P 17.55796 2.92191 14.63539 0.000111 -0.000539 -0.000208 +P 14.63539 2.92191 17.55796 -0.000208 -0.000539 0.000111 +P 2.92191 17.55796 14.63539 -0.000539 0.000111 -0.000208 +P 2.92191 14.63539 17.55796 -0.000539 -0.000208 0.000111 +P 0.00189 2.9232 2.9232 -0.001562 -0.000607 -0.000607 +P 2.9232 0.00189 2.9232 -0.000607 -0.001562 -0.000607 +P 2.9232 2.9232 0.00189 -0.000607 -0.000607 -0.001562 +P 17.55065 17.55065 11.71024 6.0e-6 6.0e-6 9.9e-5 +P 17.55065 11.71024 17.55065 6.0e-6 9.9e-5 6.0e-6 +P 11.71024 17.55065 17.55065 9.9e-5 6.0e-6 6.0e-6 +P 0.00197 0.00197 5.84695 -0.000674 -0.000674 0.000581 +P 0.00197 5.84695 0.00197 -0.000674 0.000581 -0.000674 +P 5.84695 0.00197 0.00197 0.000581 -0.000674 -0.000674 +P 17.56013 17.56013 17.56013 -0.000546 -0.000546 -0.000546 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20899866 stress="-6.0367 0.08932 0.08932 0.08932 -6.0367 0.08932 0.08932 0.08932 -6.0367" pbc="T T T" +In 10.16395 10.16395 10.16395 0.014473 0.014473 0.014473 +In 10.53657 7.26487 7.26487 0.007817 -0.005701 -0.005701 +In 7.26487 10.53657 7.26487 -0.005701 0.007817 -0.005701 +In 7.26487 7.26487 10.53657 -0.005701 -0.005701 0.007817 +In 13.22607 10.27655 7.31401 -0.00381 -0.003003 0.00373 +In 13.22607 7.31401 10.27655 -0.00381 0.00373 -0.003003 +In 10.27655 13.22607 7.31401 -0.003003 -0.00381 0.00373 +In 10.27655 7.31401 13.22607 -0.003003 0.00373 -0.00381 +In 7.31401 13.22607 10.27655 0.00373 -0.00381 -0.003003 +In 7.31401 10.27655 13.22607 0.00373 -0.003003 -0.00381 +In 10.26368 10.26368 4.42324 -0.001838 -0.001838 0.010024 +In 10.26368 4.42324 10.26368 -0.001838 0.010024 -0.001838 +In 4.42324 10.26368 10.26368 0.010024 -0.001838 -0.001838 +In 7.29678 7.29678 4.35143 0.003484 0.003484 0.006037 +In 7.29678 4.35143 7.29678 0.003484 0.006037 0.003484 +In 4.35143 7.29678 7.29678 0.006037 0.003484 0.003484 +In 13.15128 13.15128 10.25681 0.000358 0.000358 0.00037 +In 13.15128 10.25681 13.15128 0.000358 0.00037 0.000358 +In 10.25681 13.15128 13.15128 0.00037 0.000358 0.000358 +In 13.22287 7.32875 4.3477 -0.003298 -0.003812 0.004817 +In 13.22287 4.3477 7.32875 -0.003298 0.004817 -0.003812 +In 7.32875 13.22287 4.3477 -0.003812 -0.003298 0.004817 +In 4.3477 13.22287 7.32875 0.004817 -0.003298 -0.003812 +In 7.32875 4.3477 13.22287 -0.003812 0.004817 -0.003298 +In 4.3477 7.32875 13.22287 0.004817 -0.003812 -0.003298 +In 10.2236 4.35606 4.35606 0.008886 0.000825 0.000825 +In 4.35606 10.2236 4.35606 0.000825 0.008886 0.000825 +In 4.35606 4.35606 10.2236 0.000825 0.000825 0.008886 +In 16.11136 10.24914 10.24914 0.001872 0.002914 0.002914 +In 10.24914 16.11136 10.24914 0.002914 0.001872 0.002914 +In 10.24914 10.24914 16.11136 0.002914 0.002914 0.001872 +In 16.10903 7.3165 7.3165 0.00102 -0.00016 -0.00016 +In 13.18226 13.18226 4.38812 0.000162 0.000162 0.002397 +In 13.18226 4.38812 13.18226 0.000162 0.002397 0.000162 +In 7.3165 16.10903 7.3165 -0.00016 0.00102 -0.00016 +In 7.3165 7.3165 16.10903 -0.00016 -0.00016 0.00102 +In 4.38812 13.18226 13.18226 0.002397 0.000162 0.000162 +In 10.24879 7.31782 1.4621 0.002939 0.000291 0.003198 +In 7.31782 10.24879 1.4621 0.000291 0.002939 0.003198 +In 10.24879 1.4621 7.31782 0.002939 0.003198 0.000291 +In 7.31782 1.4621 10.24879 0.000291 0.003198 0.002939 +In 1.4621 10.24879 7.31782 0.003198 0.002939 0.000291 +In 1.4621 7.31782 10.24879 0.003198 0.000291 0.002939 +In 4.39522 4.39522 4.39522 -0.001375 -0.001375 -0.001375 +In 16.11018 13.18716 7.31836 -0.000328 -0.001063 0.003616 +In 13.18716 16.11018 7.31836 -0.001063 -0.000328 0.003616 +In 16.11018 7.31836 13.18716 -0.000328 0.003616 -0.001063 +In 13.18716 7.31836 16.11018 -0.001063 0.003616 -0.000328 +In 7.31836 16.11018 13.18716 0.003616 -0.000328 -0.001063 +In 7.31836 13.18716 16.11018 0.003616 -0.001063 -0.000328 +In 16.10992 10.25054 4.38615 -0.00048 0.000241 -2.0e-6 +In 16.10992 4.38615 10.25054 -0.00048 -2.0e-6 0.000241 +In 10.25054 16.10992 4.38615 0.000241 -0.00048 -2.0e-6 +In 10.25054 4.38615 16.10992 0.000241 -2.0e-6 -0.00048 +In 4.38615 16.10992 10.25054 -2.0e-6 -0.00048 0.000241 +In 4.38615 10.25054 16.10992 -2.0e-6 0.000241 -0.00048 +In 13.17081 10.24863 1.47207 0.00092 0.003645 0.000826 +In 10.24863 13.17081 1.47207 0.003645 0.00092 0.000826 +In 13.17081 1.47207 10.24863 0.00092 0.000826 0.003645 +In 10.24863 1.47207 13.17081 0.003645 0.000826 0.00092 +In 1.47207 13.17081 10.24863 0.000826 0.00092 0.003645 +In 1.47207 10.24863 13.17081 0.000826 0.003645 0.00092 +In 7.31243 4.37784 1.45669 -0.001202 -0.002685 -0.003321 +In 7.31243 1.45669 4.37784 -0.001202 -0.003321 -0.002685 +In 4.37784 7.31243 1.45669 -0.002685 -0.001202 -0.003321 +In 4.37784 1.45669 7.31243 -0.002685 -0.003321 -0.001202 +In 1.45669 7.31243 4.37784 -0.003321 -0.001202 -0.002685 +In 1.45669 4.37784 7.31243 -0.003321 -0.002685 -0.001202 +In 16.09494 13.17166 13.17166 -0.002734 0.000342 0.000342 +In 13.17166 16.09494 13.17166 0.000342 -0.002734 0.000342 +In 13.17166 13.17166 16.09494 0.000342 0.000342 -0.002734 +In 16.10733 4.38699 4.38699 -0.000923 -0.001489 -0.001489 +In 4.38699 16.10733 4.38699 -0.001489 -0.000923 -0.001489 +In 4.38699 4.38699 16.10733 -0.001489 -0.001489 -0.000923 +In 13.17453 4.3855 1.45712 0.001318 -0.000748 -0.000401 +In 13.17453 1.45712 4.3855 0.001318 -0.000401 -0.000748 +In 4.3855 13.17453 1.45712 -0.000748 0.001318 -0.000401 +In 1.45712 13.17453 4.3855 -0.000401 0.001318 -0.000748 +In 4.3855 1.45712 13.17453 -0.000748 -0.000401 0.001318 +In 1.45712 4.3855 13.17453 -0.000401 -0.000748 0.001318 +In 16.08767 16.08767 10.24776 -0.001874 -0.001874 0.003951 +In 16.08767 10.24776 16.08767 -0.001874 0.003951 -0.001874 +In 10.24776 16.08767 16.08767 0.003951 -0.001874 -0.001874 +In 16.11094 7.32035 1.45215 -0.002824 -0.000952 -0.000905 +In 16.11094 1.45215 7.32035 -0.002824 -0.000905 -0.000952 +In 7.32035 16.11094 1.45215 -0.000952 -0.002824 -0.000905 +In 1.45215 16.11094 7.32035 -0.000905 -0.002824 -0.000952 +In 7.32035 1.45215 16.11094 -0.000952 -0.000905 -0.002824 +In 1.45215 7.32035 16.11094 -0.000905 -0.000952 -0.002824 +In 10.25015 1.45131 1.45131 0.001785 -0.000956 -0.000956 +In 1.45131 10.25015 1.45131 -0.000956 0.001785 -0.000956 +In 1.45131 1.45131 10.25015 -0.000956 -0.000956 0.001785 +In 16.10039 16.10039 4.38574 2.0e-6 2.0e-6 -0.000252 +In 16.10039 4.38574 16.10039 2.0e-6 -0.000252 2.0e-6 +In 16.09578 13.17273 1.45892 -0.000348 -0.000122 -0.001461 +In 13.17273 16.09578 1.45892 -0.000122 -0.000348 -0.001461 +In 4.38574 16.10039 16.10039 -0.000252 2.0e-6 2.0e-6 +In 16.09578 1.45892 13.17273 -0.000348 -0.001461 -0.000122 +In 13.17273 1.45892 16.09578 -0.000122 -0.001461 -0.000348 +In 1.45892 16.09578 13.17273 -0.001461 -0.000348 -0.000122 +In 1.45892 13.17273 16.09578 -0.001461 -0.000122 -0.000348 +In 4.38674 1.46517 1.46517 -0.000642 -0.001896 -0.001896 +In 1.46517 4.38674 1.46517 -0.001896 -0.000642 -0.001896 +In 1.46517 1.46517 4.38674 -0.001896 -0.001896 -0.000642 +In 16.09762 16.09762 16.09762 -0.000922 -0.000922 -0.000922 +In 16.09819 1.46144 1.46144 -0.000827 -0.001341 -0.001341 +In 1.46144 16.09819 1.46144 -0.001341 -0.000827 -0.001341 +In 1.46144 1.46144 16.09819 -0.001341 -0.001341 -0.000827 +P 7.99704 7.99704 7.99704 0.013504 0.013504 0.013504 +P 11.79591 8.79426 8.79426 -0.011354 -0.01007 -0.01007 +P 8.79426 11.79591 8.79426 -0.01007 -0.011354 -0.01007 +P 8.79426 8.79426 11.79591 -0.01007 -0.01007 -0.011354 +P 8.72567 8.72567 5.89396 -0.008687 -0.008687 -0.016653 +P 8.72567 5.89396 8.72567 -0.008687 -0.016653 -0.008687 +P 5.89396 8.72567 8.72567 -0.016653 -0.008687 -0.008687 +P 11.6529 11.6529 11.6529 0.008187 0.008187 0.008187 +P 11.72733 11.72733 5.87571 -0.005951 -0.005951 -0.004992 +P 11.72733 5.87571 11.72733 -0.005951 -0.004992 -0.005951 +P 5.87571 11.72733 11.72733 -0.004992 -0.005951 -0.005951 +P 11.81177 5.75872 5.75872 -0.026129 0.025369 0.025369 +P 5.75872 11.81177 5.75872 0.025369 -0.026129 0.025369 +P 5.75872 5.75872 11.81177 0.025369 0.025369 -0.026129 +P 5.85745 5.85745 5.85745 -0.000108 -0.000108 -0.000108 +P 14.65865 11.72924 8.79461 -0.001711 -0.003494 -0.002884 +P 14.65865 8.79461 11.72924 -0.001711 -0.002884 -0.003494 +P 11.72924 14.65865 8.79461 -0.003494 -0.001711 -0.002884 +P 11.72924 8.79461 14.65865 -0.003494 -0.002884 -0.001711 +P 8.79461 14.65865 11.72924 -0.002884 -0.001711 -0.003494 +P 8.79461 11.72924 14.65865 -0.002884 -0.003494 -0.001711 +P 14.65058 8.7828 5.84941 0.0035 -0.001401 0.001283 +P 14.65058 5.84941 8.7828 0.0035 0.001283 -0.001401 +P 8.7828 14.65058 5.84941 -0.001401 0.0035 0.001283 +P 5.84941 14.65058 8.7828 0.001283 0.0035 -0.001401 +P 8.7828 5.84941 14.65058 -0.001401 0.001283 0.0035 +P 5.84941 8.7828 14.65058 0.001283 -0.001401 0.0035 +P 11.70053 8.78246 2.94129 -0.004512 -0.002143 0.00257 +P 8.78246 11.70053 2.94129 -0.002143 -0.004512 0.00257 +P 11.70053 2.94129 8.78246 -0.004512 0.00257 -0.002143 +P 8.78246 2.94129 11.70053 -0.002143 0.00257 -0.004512 +P 2.94129 11.70053 8.78246 0.00257 -0.004512 -0.002143 +P 2.94129 8.78246 11.70053 0.00257 -0.002143 -0.004512 +P 8.78074 5.84486 2.90958 0.004624 0.001453 -0.000113 +P 8.78074 2.90958 5.84486 0.004624 -0.000113 0.001453 +P 5.84486 8.78074 2.90958 0.001453 0.004624 -0.000113 +P 5.84486 2.90958 8.78074 0.001453 -0.000113 0.004624 +P 2.90958 8.78074 5.84486 -0.000113 0.004624 0.001453 +P 2.90958 5.84486 8.78074 -0.000113 0.001453 0.004624 +P 14.62223 14.62223 11.70713 0.000924 0.000924 -0.001088 +P 14.62223 11.70713 14.62223 0.000924 -0.001088 0.000924 +P 11.70713 14.62223 14.62223 -0.001088 0.000924 0.000924 +P 0.00512 8.78258 8.78258 0.001525 -0.000111 -0.000111 +P 14.64196 14.64196 5.85572 -0.000152 -0.000152 0.001821 +P 14.64196 5.85572 14.64196 -0.000152 0.001821 -0.000152 +P 8.78258 0.00512 8.78258 -0.000111 0.001525 -0.000111 +P 8.78258 8.78258 0.00512 -0.000111 -0.000111 0.001525 +P 5.85572 14.64196 14.64196 0.001821 -0.000152 -0.000152 +P 14.63818 11.71043 2.9303 -0.001358 -0.001272 0.002903 +P 11.71043 14.63818 2.9303 -0.001272 -0.001358 0.002903 +P 14.63818 2.9303 11.71043 -0.001358 0.002903 -0.001272 +P 11.71043 2.9303 14.63818 -0.001272 0.002903 -0.001358 +P 2.9303 14.63818 11.71043 0.002903 -0.001358 -0.001272 +P 14.65887 5.84324 2.90351 -0.002765 0.003169 0.002687 +P 2.9303 11.71043 14.63818 0.002903 -0.001272 -0.001358 +P 14.65887 2.90351 5.84324 -0.002765 0.002687 0.003169 +P 5.84324 14.65887 2.90351 0.003169 -0.002765 0.002687 +P 2.90351 14.65887 5.84324 0.002687 -0.002765 0.003169 +P 5.84324 2.90351 14.65887 0.003169 0.002687 -0.002765 +P 2.90351 5.84324 14.65887 0.002687 0.003169 -0.002765 +P 11.71456 2.9123 2.9123 -0.000808 -0.000962 -0.000962 +P 2.9123 11.71456 2.9123 -0.000962 -0.000808 -0.000962 +P 2.9123 2.9123 11.71456 -0.000962 -0.000962 -0.000808 +P 5.84894 2.92754 2.92754 0.000472 -0.001393 -0.001393 +P 2.92754 5.84894 2.92754 -0.001393 0.000472 -0.001393 +P 2.92754 2.92754 5.84894 -0.001393 -0.001393 0.000472 +P 0.0084 11.71253 11.71253 0.004639 -0.003954 -0.003954 +P 11.71253 0.0084 11.71253 -0.003954 0.004639 -0.003954 +P 11.71253 11.71253 0.0084 -0.003954 -0.003954 0.004639 +P 0.00281 11.71388 5.85684 0.00268 -0.001992 0.001537 +P 0.00281 5.85684 11.71388 0.00268 0.001537 -0.001992 +P 11.71388 0.00281 5.85684 -0.001992 0.00268 0.001537 +P 11.71388 5.85684 0.00281 -0.001992 0.001537 0.00268 +P 5.85684 0.00281 11.71388 0.001537 0.00268 -0.001992 +P 0.00271 5.85142 5.85142 -0.000294 0.001698 0.001698 +P 5.85684 11.71388 0.00281 0.001537 -0.001992 0.00268 +P 5.85142 0.00271 5.85142 0.001698 -0.000294 0.001698 +P 5.85142 5.85142 0.00271 0.001698 0.001698 -0.000294 +P 0.00869 14.63857 8.78766 -0.000437 -0.002874 -0.002346 +P 14.63857 0.00869 8.78766 -0.002874 -0.000437 -0.002346 +P 0.00869 8.78766 14.63857 -0.000437 -0.002346 -0.002874 +P 14.63857 8.78766 0.00869 -0.002874 -0.002346 -0.000437 +P 8.78766 0.00869 14.63857 -0.002346 -0.000437 -0.002874 +P 8.78766 14.63857 0.00869 -0.002346 -0.002874 -0.000437 +P 0.00128 8.78373 2.92057 0.000914 0.000333 0.005633 +P 0.00128 2.92057 8.78373 0.000914 0.005633 0.000333 +P 8.78373 0.00128 2.92057 0.000333 0.000914 0.005633 +P 2.92057 0.00128 8.78373 0.005633 0.000914 0.000333 +P 8.78373 2.92057 0.00128 0.000333 0.005633 0.000914 +P 2.92057 8.78373 0.00128 0.005633 0.000333 0.000914 +P 17.5576 14.63348 14.63348 0.000747 0.000258 0.000258 +P 14.63348 17.5576 14.63348 0.000258 0.000747 0.000258 +P 14.63348 14.63348 17.5576 0.000258 0.000258 0.000747 +P 17.55796 14.63538 2.92186 0.000202 -0.000246 -0.000168 +P 14.63538 17.55796 2.92186 -0.000246 0.000202 -0.000168 +P 17.55796 2.92186 14.63538 0.000202 -0.000168 -0.000246 +P 14.63538 2.92186 17.55796 -0.000246 -0.000168 0.000202 +P 2.92186 17.55796 14.63538 -0.000168 0.000202 -0.000246 +P 2.92186 14.63538 17.55796 -0.000168 -0.000246 0.000202 +P 0.00177 2.92312 2.92312 -0.000749 0.000347 0.000347 +P 2.92312 0.00177 2.92312 0.000347 -0.000749 0.000347 +P 2.92312 2.92312 0.00177 0.000347 0.000347 -0.000749 +P 17.55058 17.55058 11.71023 0.001358 0.001358 0.000505 +P 17.55058 11.71023 17.55058 0.001358 0.000505 0.001358 +P 11.71023 17.55058 17.55058 0.000505 0.001358 0.001358 +P 0.00193 0.00193 5.84696 -0.000626 -0.000626 0.000829 +P 0.00193 5.84696 0.00193 -0.000626 0.000829 -0.000626 +P 5.84696 0.00193 0.00193 0.000829 -0.000626 -0.000626 +P 17.56007 17.56007 17.56007 0.000124 0.000124 0.000124 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20956264 stress="-6.03171 0.09036 0.09036 0.09036 -6.03171 0.09036 0.09036 0.09036 -6.03171" pbc="T T T" +In 10.16514 10.16514 10.16514 0.009381 0.009381 0.009381 +In 10.53501 7.26477 7.26477 0.009791 0.00103 0.00103 +In 7.26477 10.53501 7.26477 0.00103 0.009791 0.00103 +In 7.26477 7.26477 10.53501 0.00103 0.00103 0.009791 +In 13.22587 10.27628 7.31411 -0.005204 -0.004218 0.00286 +In 13.22587 7.31411 10.27628 -0.005204 0.00286 -0.004218 +In 10.27628 13.22587 7.31411 -0.004218 -0.005204 0.00286 +In 10.27628 7.31411 13.22587 -0.004218 0.00286 -0.005204 +In 7.31411 13.22587 10.27628 0.00286 -0.005204 -0.004218 +In 7.31411 10.27628 13.22587 0.00286 -0.004218 -0.005204 +In 10.26326 10.26326 4.42384 -0.002076 -0.002076 0.007302 +In 10.26326 4.42384 10.26326 -0.002076 0.007302 -0.002076 +In 4.42384 10.26326 10.26326 0.007302 -0.002076 -0.002076 +In 7.29701 7.29701 4.35149 -0.001172 -0.001172 0.003001 +In 7.29701 4.35149 7.29701 -0.001172 0.003001 -0.001172 +In 4.35149 7.29701 7.29701 0.003001 -0.001172 -0.001172 +In 13.15128 13.15128 10.25678 0.002141 0.002141 -0.002378 +In 13.15128 10.25678 13.15128 0.002141 -0.002378 0.002141 +In 10.25678 13.15128 13.15128 -0.002378 0.002141 0.002141 +In 13.22263 7.32867 4.34808 -0.005003 -0.003736 0.006107 +In 13.22263 4.34808 7.32867 -0.005003 0.006107 -0.003736 +In 7.32867 13.22263 4.34808 -0.003736 -0.005003 0.006107 +In 4.34808 13.22263 7.32867 0.006107 -0.005003 -0.003736 +In 7.32867 4.34808 13.22263 -0.003736 0.006107 -0.005003 +In 4.34808 7.32867 13.22263 0.006107 -0.003736 -0.005003 +In 10.22416 4.35609 4.35609 0.006991 0.002689 0.002689 +In 4.35609 10.22416 4.35609 0.002689 0.006991 0.002689 +In 4.35609 4.35609 10.22416 0.002689 0.002689 0.006991 +In 16.11142 10.24923 10.24923 0.002179 0.001424 0.001424 +In 10.24923 16.11142 10.24923 0.001424 0.002179 0.001424 +In 10.24923 10.24923 16.11142 0.001424 0.001424 0.002179 +In 16.1091 7.31654 7.31654 0.001905 0.000287 0.000287 +In 13.18224 13.18224 4.38835 -0.000177 -0.000177 0.002512 +In 13.18224 4.38835 13.18224 -0.000177 0.002512 -0.000177 +In 7.31654 16.1091 7.31654 0.000287 0.001905 0.000287 +In 7.31654 7.31654 16.1091 0.000287 0.000287 0.001905 +In 4.38835 13.18224 13.18224 0.002512 -0.000177 -0.000177 +In 10.24893 7.31788 1.4623 0.001951 0.000657 0.002673 +In 7.31788 10.24893 1.4623 0.000657 0.001951 0.002673 +In 10.24893 1.4623 7.31788 0.001951 0.002673 0.000657 +In 7.31788 1.4623 10.24893 0.000657 0.002673 0.001951 +In 1.4623 10.24893 7.31788 0.002673 0.001951 0.000657 +In 1.4623 7.31788 10.24893 0.002673 0.000657 0.001951 +In 4.395 4.395 4.395 0.000518 0.000518 0.000518 +In 16.11013 13.18699 7.31854 -8.4e-5 -0.001348 0.001883 +In 13.18699 16.11013 7.31854 -0.001348 -8.4e-5 0.001883 +In 16.11013 7.31854 13.18699 -8.4e-5 0.001883 -0.001348 +In 13.18699 7.31854 16.11013 -0.001348 0.001883 -8.4e-5 +In 7.31854 16.11013 13.18699 0.001883 -8.4e-5 -0.001348 +In 7.31854 13.18699 16.11013 0.001883 -0.001348 -8.4e-5 +In 16.10984 10.25057 4.38628 0.000334 0.000286 0.000461 +In 16.10984 4.38628 10.25057 0.000334 0.000461 0.000286 +In 10.25057 16.10984 4.38628 0.000286 0.000334 0.000461 +In 10.25057 4.38628 16.10984 0.000286 0.000461 0.000334 +In 4.38628 16.10984 10.25057 0.000461 0.000334 0.000286 +In 4.38628 10.25057 16.10984 0.000461 0.000286 0.000334 +In 13.17083 10.24871 1.47221 8.4e-5 0.001796 0.002135 +In 10.24871 13.17083 1.47221 0.001796 8.4e-5 0.002135 +In 13.17083 1.47221 10.24871 8.4e-5 0.002135 0.001796 +In 10.24871 1.47221 13.17083 0.001796 0.002135 8.4e-5 +In 1.47221 13.17083 10.24871 0.002135 8.4e-5 0.001796 +In 1.47221 10.24871 13.17083 0.002135 0.001796 8.4e-5 +In 7.31235 4.37778 1.45656 -0.000555 -0.000969 -0.001464 +In 7.31235 1.45656 4.37778 -0.000555 -0.001464 -0.000969 +In 4.37778 7.31235 1.45656 -0.000969 -0.000555 -0.001464 +In 4.37778 1.45656 7.31235 -0.000969 -0.001464 -0.000555 +In 1.45656 7.31235 4.37778 -0.001464 -0.000555 -0.000969 +In 1.45656 4.37778 7.31235 -0.001464 -0.000969 -0.000555 +In 16.09487 13.17164 13.17164 -0.001095 -0.000701 -0.000701 +In 13.17164 16.09487 13.17164 -0.000701 -0.001095 -0.000701 +In 13.17164 13.17164 16.09487 -0.000701 -0.000701 -0.001095 +In 16.10728 4.38693 4.38693 -0.000993 -0.000502 -0.000502 +In 4.38693 16.10728 4.38693 -0.000502 -0.000993 -0.000502 +In 4.38693 4.38693 16.10728 -0.000502 -0.000502 -0.000993 +In 13.17459 4.38545 1.45709 0.001 9.5e-5 -0.000176 +In 13.17459 1.45709 4.38545 0.001 -0.000176 9.5e-5 +In 4.38545 13.17459 1.45709 9.5e-5 0.001 -0.000176 +In 1.45709 13.17459 4.38545 -0.000176 0.001 9.5e-5 +In 4.38545 1.45709 13.17459 9.5e-5 -0.000176 0.001 +In 1.45709 4.38545 13.17459 -0.000176 9.5e-5 0.001 +In 16.0876 16.0876 10.24794 -0.000867 -0.000867 0.001816 +In 16.0876 10.24794 16.0876 -0.000867 0.001816 -0.000867 +In 10.24794 16.0876 16.0876 0.001816 -0.000867 -0.000867 +In 16.11075 7.32036 1.45213 -0.001575 0.000155 0.000354 +In 16.11075 1.45213 7.32036 -0.001575 0.000354 0.000155 +In 7.32036 16.11075 1.45213 0.000155 -0.001575 0.000354 +In 1.45213 16.11075 7.32036 0.000354 -0.001575 0.000155 +In 7.32036 1.45213 16.11075 0.000155 0.000354 -0.001575 +In 1.45213 7.32036 16.11075 0.000354 0.000155 -0.001575 +In 10.25022 1.45129 1.45129 -0.000829 -0.000786 -0.000786 +In 1.45129 10.25022 1.45129 -0.000786 -0.000829 -0.000786 +In 1.45129 1.45129 10.25022 -0.000786 -0.000786 -0.000829 +In 16.10035 16.10035 4.3857 -0.000152 -0.000152 6.7e-5 +In 16.10035 4.3857 16.10035 -0.000152 6.7e-5 -0.000152 +In 16.09573 13.17272 1.45888 -0.000645 -0.000738 -0.000404 +In 13.17272 16.09573 1.45888 -0.000738 -0.000645 -0.000404 +In 4.3857 16.10035 16.10035 6.7e-5 -0.000152 -0.000152 +In 16.09573 1.45888 13.17272 -0.000645 -0.000404 -0.000738 +In 13.17272 1.45888 16.09573 -0.000738 -0.000404 -0.000645 +In 1.45888 16.09573 13.17272 -0.000404 -0.000645 -0.000738 +In 1.45888 13.17272 16.09573 -0.000404 -0.000738 -0.000645 +In 4.38665 1.46504 1.46504 6.4e-5 -0.001389 -0.001389 +In 1.46504 4.38665 1.46504 -0.001389 6.4e-5 -0.001389 +In 1.46504 1.46504 4.38665 -0.001389 -0.001389 6.4e-5 +In 16.09758 16.09758 16.09758 -0.000735 -0.000735 -0.000735 +In 16.09815 1.46136 1.46136 -0.000785 -0.001034 -0.001034 +In 1.46136 16.09815 1.46136 -0.001034 -0.000785 -0.001034 +In 1.46136 1.46136 16.09815 -0.001034 -0.001034 -0.000785 +P 7.99845 7.99845 7.99845 0.005944 0.005944 0.005944 +P 11.79512 8.79369 8.79369 -0.009665 -0.005429 -0.005429 +P 8.79369 11.79512 8.79369 -0.005429 -0.009665 -0.005429 +P 8.79369 8.79369 11.79512 -0.005429 -0.005429 -0.009665 +P 8.72518 8.72518 5.89392 -0.004944 -0.004944 -0.015063 +P 8.72518 5.89392 8.72518 -0.004944 -0.015063 -0.004944 +P 5.89392 8.72518 8.72518 -0.015063 -0.004944 -0.004944 +P 11.65352 11.65352 11.65352 0.007459 0.007459 0.007459 +P 11.72704 11.72704 5.87551 -0.004169 -0.004169 -0.002077 +P 11.72704 5.87551 11.72704 -0.004169 -0.002077 -0.004169 +P 5.87551 11.72704 11.72704 -0.002077 -0.004169 -0.004169 +P 11.81009 5.76031 5.76031 -0.013429 0.012003 0.012003 +P 5.76031 11.81009 5.76031 0.012003 -0.013429 0.012003 +P 5.76031 5.76031 11.81009 0.012003 0.012003 -0.013429 +P 5.85746 5.85746 5.85746 -0.001289 -0.001289 -0.001289 +P 14.65853 11.729 8.79455 -0.002272 -0.002888 -0.001674 +P 14.65853 8.79455 11.729 -0.002272 -0.001674 -0.002888 +P 11.729 14.65853 8.79455 -0.002888 -0.002272 -0.001674 +P 11.729 8.79455 14.65853 -0.002888 -0.001674 -0.002272 +P 8.79455 14.65853 11.729 -0.001674 -0.002272 -0.002888 +P 8.79455 11.729 14.65853 -0.001674 -0.002888 -0.002272 +P 14.65076 8.78271 5.84949 0.001819 -0.000713 0.001209 +P 14.65076 5.84949 8.78271 0.001819 0.001209 -0.000713 +P 8.78271 14.65076 5.84949 -0.000713 0.001819 0.001209 +P 5.84949 14.65076 8.78271 0.001209 0.001819 -0.000713 +P 8.78271 5.84949 14.65076 -0.000713 0.001209 0.001819 +P 5.84949 8.78271 14.65076 0.001209 -0.000713 0.001819 +P 11.70034 8.78242 2.94154 -0.002633 -0.000599 0.002607 +P 8.78242 11.70034 2.94154 -0.000599 -0.002633 0.002607 +P 11.70034 2.94154 8.78242 -0.002633 0.002607 -0.000599 +P 8.78242 2.94154 11.70034 -0.000599 0.002607 -0.002633 +P 2.94154 11.70034 8.78242 0.002607 -0.002633 -0.000599 +P 2.94154 8.78242 11.70034 0.002607 -0.000599 -0.002633 +P 8.78099 5.84484 2.90958 0.002713 0.000724 0.000502 +P 8.78099 2.90958 5.84484 0.002713 0.000502 0.000724 +P 5.84484 8.78099 2.90958 0.000724 0.002713 0.000502 +P 5.84484 2.90958 8.78099 0.000724 0.000502 0.002713 +P 2.90958 8.78099 5.84484 0.000502 0.002713 0.000724 +P 2.90958 5.84484 8.78099 0.000502 0.000724 0.002713 +P 14.62221 14.62221 11.70705 0.00052 0.00052 6.1e-5 +P 14.62221 11.70705 14.62221 0.00052 6.1e-5 0.00052 +P 11.70705 14.62221 14.62221 6.1e-5 0.00052 0.00052 +P 0.00527 8.78259 8.78259 0.001157 0.000427 0.000427 +P 14.64199 14.64199 5.85588 -0.00049 -0.00049 0.001974 +P 14.64199 5.85588 14.64199 -0.00049 0.001974 -0.00049 +P 8.78259 0.00527 8.78259 0.000427 0.001157 0.000427 +P 8.78259 8.78259 0.00527 0.000427 0.000427 0.001157 +P 5.85588 14.64199 14.64199 0.001974 -0.00049 -0.00049 +P 14.63814 11.7104 2.93049 -0.000727 -0.000178 0.002005 +P 11.7104 14.63814 2.93049 -0.000178 -0.000727 0.002005 +P 14.63814 2.93049 11.7104 -0.000727 0.002005 -0.000178 +P 11.7104 2.93049 14.63814 -0.000178 0.002005 -0.000727 +P 2.93049 14.63814 11.7104 0.002005 -0.000727 -0.000178 +P 14.65868 5.84337 2.9037 -0.003163 0.001839 0.002861 +P 2.93049 11.7104 14.63814 0.002005 -0.000178 -0.000727 +P 14.65868 2.9037 5.84337 -0.003163 0.002861 0.001839 +P 5.84337 14.65868 2.9037 0.001839 -0.003163 0.002861 +P 2.9037 14.65868 5.84337 0.002861 -0.003163 0.001839 +P 5.84337 2.9037 14.65868 0.001839 0.002861 -0.003163 +P 2.9037 5.84337 14.65868 0.002861 0.001839 -0.003163 +P 11.71457 2.91222 2.91222 0.001154 -0.000324 -0.000324 +P 2.91222 11.71457 2.91222 -0.000324 0.001154 -0.000324 +P 2.91222 2.91222 11.71457 -0.000324 -0.000324 0.001154 +P 5.84898 2.92744 2.92744 -0.00038 -0.001608 -0.001608 +P 2.92744 5.84898 2.92744 -0.001608 -0.00038 -0.001608 +P 2.92744 2.92744 5.84898 -0.001608 -0.001608 -0.00038 +P 0.00867 11.71238 11.71238 0.002506 -0.001771 -0.001771 +P 11.71238 0.00867 11.71238 -0.001771 0.002506 -0.001771 +P 11.71238 11.71238 0.00867 -0.001771 -0.001771 0.002506 +P 0.00299 11.71378 5.85691 0.001071 -0.000513 0.001243 +P 0.00299 5.85691 11.71378 0.001071 0.001243 -0.000513 +P 11.71378 0.00299 5.85691 -0.000513 0.001071 0.001243 +P 11.71378 5.85691 0.00299 -0.000513 0.001243 0.001071 +P 5.85691 0.00299 11.71378 0.001243 0.001071 -0.000513 +P 0.00269 5.85147 5.85147 -0.000593 0.000703 0.000703 +P 5.85691 11.71378 0.00299 0.001243 -0.000513 0.001071 +P 5.85147 0.00269 5.85147 0.000703 -0.000593 0.000703 +P 5.85147 5.85147 0.00269 0.000703 0.000703 -0.000593 +P 0.00867 14.63841 8.78763 -0.000645 -0.00203 -0.000577 +P 14.63841 0.00867 8.78763 -0.00203 -0.000645 -0.000577 +P 0.00867 8.78763 14.63841 -0.000645 -0.000577 -0.00203 +P 14.63841 8.78763 0.00867 -0.00203 -0.000577 -0.000645 +P 8.78763 0.00867 14.63841 -0.000577 -0.000645 -0.00203 +P 8.78763 14.63841 0.00867 -0.000577 -0.00203 -0.000645 +P 0.00129 8.78377 2.92083 -0.000258 0.000432 0.002448 +P 0.00129 2.92083 8.78377 -0.000258 0.002448 0.000432 +P 8.78377 0.00129 2.92083 0.000432 -0.000258 0.002448 +P 2.92083 0.00129 8.78377 0.002448 -0.000258 0.000432 +P 8.78377 2.92083 0.00129 0.000432 0.002448 -0.000258 +P 2.92083 8.78377 0.00129 0.002448 0.000432 -0.000258 +P 17.55761 14.63349 14.63349 0.000146 -0.000205 -0.000205 +P 14.63349 17.55761 14.63349 -0.000205 0.000146 -0.000205 +P 14.63349 14.63349 17.55761 -0.000205 -0.000205 0.000146 +P 17.55797 14.63536 2.92183 -0.00046 -5.3e-5 -0.000336 +P 14.63536 17.55797 2.92183 -5.3e-5 -0.00046 -0.000336 +P 17.55797 2.92183 14.63536 -0.00046 -0.000336 -5.3e-5 +P 14.63536 2.92183 17.55797 -5.3e-5 -0.000336 -0.00046 +P 2.92183 17.55797 14.63536 -0.000336 -0.00046 -5.3e-5 +P 2.92183 14.63536 17.55797 -0.000336 -5.3e-5 -0.00046 +P 0.00168 2.92311 2.92311 -0.000591 -0.000274 -0.000274 +P 2.92311 0.00168 2.92311 -0.000274 -0.000591 -0.000274 +P 2.92311 2.92311 0.00168 -0.000274 -0.000274 -0.000591 +P 17.55064 17.55064 11.71025 0.000654 0.000654 0.000555 +P 17.55064 11.71025 17.55064 0.000654 0.000555 0.000654 +P 11.71025 17.55064 17.55064 0.000555 0.000654 0.000654 +P 0.00188 0.00188 5.84702 -0.000768 -0.000768 0.000647 +P 0.00188 5.84702 0.00188 -0.000768 0.000647 -0.000768 +P 5.84702 0.00188 0.00188 0.000647 -0.000768 -0.000768 +P 17.56005 17.56005 17.56005 -0.000241 -0.000241 -0.000241 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20979043 stress="-6.02483 0.09114 0.09114 0.09114 -6.02483 0.09114 0.09114 0.09114 -6.02483" pbc="T T T" +In 10.16659 10.16659 10.16659 0.003457 0.003457 0.003457 +In 10.53309 7.26464 7.26464 0.012734 0.009345 0.009345 +In 7.26464 10.53309 7.26464 0.009345 0.012734 0.009345 +In 7.26464 7.26464 10.53309 0.009345 0.009345 0.012734 +In 13.22563 10.27596 7.31422 -0.006731 -0.005532 0.001731 +In 13.22563 7.31422 10.27596 -0.006731 0.001731 -0.005532 +In 10.27596 13.22563 7.31422 -0.005532 -0.006731 0.001731 +In 10.27596 7.31422 13.22563 -0.005532 0.001731 -0.006731 +In 7.31422 13.22563 10.27596 0.001731 -0.006731 -0.005532 +In 7.31422 10.27596 13.22563 0.001731 -0.005532 -0.006731 +In 10.26274 10.26274 4.42458 -0.002035 -0.002035 0.003515 +In 10.26274 4.42458 10.26274 -0.002035 0.003515 -0.002035 +In 4.42458 10.26274 10.26274 0.003515 -0.002035 -0.002035 +In 7.2973 7.2973 4.35157 -0.007167 -0.007167 -0.000832 +In 7.2973 4.35157 7.2973 -0.007167 -0.000832 -0.007167 +In 4.35157 7.2973 7.2973 -0.000832 -0.007167 -0.007167 +In 13.15128 13.15128 10.25675 0.00422 0.00422 -0.005752 +In 13.15128 10.25675 13.15128 0.00422 -0.005752 0.00422 +In 10.25675 13.15128 13.15128 -0.005752 0.00422 0.00422 +In 13.22235 7.32856 4.34854 -0.007053 -0.003616 0.007597 +In 13.22235 4.34854 7.32856 -0.007053 0.007597 -0.003616 +In 7.32856 13.22235 4.34854 -0.003616 -0.007053 0.007597 +In 4.34854 13.22235 7.32856 0.007597 -0.007053 -0.003616 +In 7.32856 4.34854 13.22235 -0.003616 0.007597 -0.007053 +In 4.34854 7.32856 13.22235 0.007597 -0.003616 -0.007053 +In 10.22483 4.35612 4.35612 0.004531 0.004964 0.004964 +In 4.35612 10.22483 4.35612 0.004964 0.004531 0.004964 +In 4.35612 4.35612 10.22483 0.004964 0.004964 0.004531 +In 16.11149 10.24935 10.24935 0.00254 -0.000465 -0.000465 +In 10.24935 16.11149 10.24935 -0.000465 0.00254 -0.000465 +In 10.24935 10.24935 16.11149 -0.000465 -0.000465 0.00254 +In 16.10919 7.31658 7.31658 0.003087 0.000943 0.000943 +In 13.18222 13.18222 4.38863 -0.000617 -0.000617 0.002704 +In 13.18222 4.38863 13.18222 -0.000617 0.002704 -0.000617 +In 7.31658 16.10919 7.31658 0.000943 0.003087 0.000943 +In 7.31658 7.31658 16.10919 0.000943 0.000943 0.003087 +In 4.38863 13.18222 13.18222 0.002704 -0.000617 -0.000617 +In 10.2491 7.31795 1.46255 0.000461 0.001085 0.001843 +In 7.31795 10.2491 1.46255 0.001085 0.000461 0.001843 +In 10.2491 1.46255 7.31795 0.000461 0.001843 0.001085 +In 7.31795 1.46255 10.2491 0.001085 0.001843 0.000461 +In 1.46255 10.2491 7.31795 0.001843 0.000461 0.001085 +In 1.46255 7.31795 10.2491 0.001843 0.001085 0.000461 +In 4.39473 4.39473 4.39473 0.002762 0.002762 0.002762 +In 16.11008 13.18679 7.31876 0.000248 -0.001664 -0.000297 +In 13.18679 16.11008 7.31876 -0.001664 0.000248 -0.000297 +In 16.11008 7.31876 13.18679 0.000248 -0.000297 -0.001664 +In 13.18679 7.31876 16.11008 -0.001664 -0.000297 0.000248 +In 7.31876 16.11008 13.18679 -0.000297 0.000248 -0.001664 +In 7.31876 13.18679 16.11008 -0.000297 -0.001664 0.000248 +In 16.10975 10.25059 4.38644 0.001431 0.000287 0.000871 +In 16.10975 4.38644 10.25059 0.001431 0.000871 0.000287 +In 10.25059 16.10975 4.38644 0.000287 0.001431 0.000871 +In 10.25059 4.38644 16.10975 0.000287 0.000871 0.001431 +In 4.38644 16.10975 10.25059 0.000871 0.001431 0.000287 +In 4.38644 10.25059 16.10975 0.000871 0.000287 0.001431 +In 13.17086 10.24881 1.47238 -0.000946 -0.000539 0.003607 +In 10.24881 13.17086 1.47238 -0.000539 -0.000946 0.003607 +In 13.17086 1.47238 10.24881 -0.000946 0.003607 -0.000539 +In 10.24881 1.47238 13.17086 -0.000539 0.003607 -0.000946 +In 1.47238 13.17086 10.24881 0.003607 -0.000946 -0.000539 +In 1.47238 10.24881 13.17086 0.003607 -0.000539 -0.000946 +In 7.31226 4.37772 1.45641 0.000324 0.001112 0.000813 +In 7.31226 1.45641 4.37772 0.000324 0.000813 0.001112 +In 4.37772 7.31226 1.45641 0.001112 0.000324 0.000813 +In 4.37772 1.45641 7.31226 0.001112 0.000813 0.000324 +In 1.45641 7.31226 4.37772 0.000813 0.000324 0.001112 +In 1.45641 4.37772 7.31226 0.000813 0.001112 0.000324 +In 16.09478 13.17162 13.17162 0.001001 -0.001919 -0.001919 +In 13.17162 16.09478 13.17162 -0.001919 0.001001 -0.001919 +In 13.17162 13.17162 16.09478 -0.001919 -0.001919 0.001001 +In 16.10722 4.38685 4.38685 -0.001073 0.000701 0.000701 +In 4.38685 16.10722 4.38685 0.000701 -0.001073 0.000701 +In 4.38685 4.38685 16.10722 0.000701 0.000701 -0.001073 +In 13.17467 4.3854 1.45705 0.000458 0.001178 0.000176 +In 13.17467 1.45705 4.3854 0.000458 0.000176 0.001178 +In 4.3854 13.17467 1.45705 0.001178 0.000458 0.000176 +In 1.45705 13.17467 4.3854 0.000176 0.000458 0.001178 +In 4.3854 1.45705 13.17467 0.001178 0.000176 0.000458 +In 1.45705 4.3854 13.17467 0.000176 0.001178 0.000458 +In 16.08751 16.08751 10.24816 0.000437 0.000437 -0.001023 +In 16.08751 10.24816 16.08751 0.000437 -0.001023 0.000437 +In 10.24816 16.08751 16.08751 -0.001023 0.000437 0.000437 +In 16.11052 7.32037 1.45209 0.0 0.001443 0.001853 +In 16.11052 1.45209 7.32037 0.0 0.001853 0.001443 +In 7.32037 16.11052 1.45209 0.001443 0.0 0.001853 +In 1.45209 16.11052 7.32037 0.001853 0.0 0.001443 +In 7.32037 1.45209 16.11052 0.001443 0.001853 0.0 +In 1.45209 7.32037 16.11052 0.001853 0.001443 0.0 +In 10.2503 1.45127 1.45127 -0.003969 -0.00062 -0.00062 +In 1.45127 10.2503 1.45127 -0.00062 -0.003969 -0.00062 +In 1.45127 1.45127 10.2503 -0.00062 -0.00062 -0.003969 +In 16.10031 16.10031 4.38565 -0.000247 -0.000247 0.000544 +In 16.10031 4.38565 16.10031 -0.000247 0.000544 -0.000247 +In 16.09566 13.1727 1.45883 -0.000842 -0.00146 0.000996 +In 13.1727 16.09566 1.45883 -0.00146 -0.000842 0.000996 +In 4.38565 16.10031 16.10031 0.000544 -0.000247 -0.000247 +In 16.09566 1.45883 13.1727 -0.000842 0.000996 -0.00146 +In 13.1727 1.45883 16.09566 -0.00146 0.000996 -0.000842 +In 1.45883 16.09566 13.1727 0.000996 -0.000842 -0.00146 +In 1.45883 13.1727 16.09566 0.000996 -0.00146 -0.000842 +In 4.38654 1.46489 1.46489 0.000974 -0.000717 -0.000717 +In 1.46489 4.38654 1.46489 -0.000717 0.000974 -0.000717 +In 1.46489 1.46489 4.38654 -0.000717 -0.000717 0.000974 +In 16.09752 16.09752 16.09752 -0.000266 -0.000266 -0.000266 +In 16.0981 1.46126 1.46126 -0.000625 -0.000419 -0.000419 +In 1.46126 16.0981 1.46126 -0.000419 -0.000625 -0.000419 +In 1.46126 1.46126 16.0981 -0.000419 -0.000419 -0.000625 +P 8.00017 8.00017 8.00017 -0.003345 -0.003345 -0.003345 +P 11.79417 8.793 8.793 -0.007605 0.00024 0.00024 +P 8.793 11.79417 8.793 0.00024 -0.007605 0.00024 +P 8.793 8.793 11.79417 0.00024 0.00024 -0.007605 +P 8.72459 8.72459 5.89387 -0.000378 -0.000378 -0.013228 +P 8.72459 5.89387 8.72459 -0.000378 -0.013228 -0.000378 +P 5.89387 8.72459 8.72459 -0.013228 -0.000378 -0.000378 +P 11.65427 11.65427 11.65427 0.006595 0.006595 0.006595 +P 11.72669 11.72669 5.87526 -0.002047 -0.002047 0.001443 +P 11.72669 5.87526 11.72669 -0.002047 0.001443 -0.002047 +P 5.87526 11.72669 11.72669 0.001443 -0.002047 -0.002047 +P 11.80802 5.76226 5.76226 0.002182 -0.004445 -0.004445 +P 5.76226 11.80802 5.76226 -0.004445 0.002182 -0.004445 +P 5.76226 5.76226 11.80802 -0.004445 -0.004445 0.002182 +P 5.85747 5.85747 5.85747 -0.002723 -0.002723 -0.002723 +P 14.65838 11.72872 8.79447 -0.002973 -0.002167 -0.000217 +P 14.65838 8.79447 11.72872 -0.002973 -0.000217 -0.002167 +P 11.72872 14.65838 8.79447 -0.002167 -0.002973 -0.000217 +P 11.72872 8.79447 14.65838 -0.002167 -0.000217 -0.002973 +P 8.79447 14.65838 11.72872 -0.000217 -0.002973 -0.002167 +P 8.79447 11.72872 14.65838 -0.000217 -0.002167 -0.002973 +P 14.65098 8.7826 5.84958 -0.000206 9.4e-5 0.001116 +P 14.65098 5.84958 8.7826 -0.000206 0.001116 9.4e-5 +P 8.7826 14.65098 5.84958 9.4e-5 -0.000206 0.001116 +P 5.84958 14.65098 8.7826 0.001116 -0.000206 9.4e-5 +P 8.7826 5.84958 14.65098 9.4e-5 0.001116 -0.000206 +P 5.84958 8.7826 14.65098 0.001116 9.4e-5 -0.000206 +P 11.7001 8.78237 2.94185 -0.000374 0.001251 0.002661 +P 8.78237 11.7001 2.94185 0.001251 -0.000374 0.002661 +P 11.7001 2.94185 8.78237 -0.000374 0.002661 0.001251 +P 8.78237 2.94185 11.7001 0.001251 0.002661 -0.000374 +P 2.94185 11.7001 8.78237 0.002661 -0.000374 0.001251 +P 2.94185 8.78237 11.7001 0.002661 0.001251 -0.000374 +P 8.78129 5.84482 2.90959 0.000431 -0.000154 0.001249 +P 8.78129 2.90959 5.84482 0.000431 0.001249 -0.000154 +P 5.84482 8.78129 2.90959 -0.000154 0.000431 0.001249 +P 5.84482 2.90959 8.78129 -0.000154 0.001249 0.000431 +P 2.90959 8.78129 5.84482 0.001249 0.000431 -0.000154 +P 2.90959 5.84482 8.78129 0.001249 -0.000154 0.000431 +P 14.62219 14.62219 11.70694 2.7e-5 2.7e-5 0.00146 +P 14.62219 11.70694 14.62219 2.7e-5 0.00146 2.7e-5 +P 11.70694 14.62219 14.62219 0.00146 2.7e-5 2.7e-5 +P 0.00545 8.7826 8.7826 0.000711 0.001077 0.001077 +P 14.64203 14.64203 5.85606 -0.000911 -0.000911 0.002161 +P 14.64203 5.85606 14.64203 -0.000911 0.002161 -0.000911 +P 8.7826 0.00545 8.7826 0.001077 0.000711 0.001077 +P 8.7826 8.7826 0.00545 0.001077 0.001077 0.000711 +P 5.85606 14.64203 14.64203 0.002161 -0.000911 -0.000911 +P 14.63808 11.71036 2.93072 2.3e-5 0.001135 0.000906 +P 11.71036 14.63808 2.93072 0.001135 2.3e-5 0.000906 +P 14.63808 2.93072 11.71036 2.3e-5 0.000906 0.001135 +P 11.71036 2.93072 14.63808 0.001135 0.000906 2.3e-5 +P 2.93072 14.63808 11.71036 0.000906 2.3e-5 0.001135 +P 14.65845 5.84353 2.90393 -0.003675 0.000219 0.00308 +P 2.93072 11.71036 14.63808 0.000906 0.001135 2.3e-5 +P 14.65845 2.90393 5.84353 -0.003675 0.00308 0.000219 +P 5.84353 14.65845 2.90393 0.000219 -0.003675 0.00308 +P 2.90393 14.65845 5.84353 0.00308 -0.003675 0.000219 +P 5.84353 2.90393 14.65845 0.000219 0.00308 -0.003675 +P 2.90393 5.84353 14.65845 0.00308 0.000219 -0.003675 +P 11.71458 2.91213 2.91213 0.003549 0.000438 0.000438 +P 2.91213 11.71458 2.91213 0.000438 0.003549 0.000438 +P 2.91213 2.91213 11.71458 0.000438 0.000438 0.003549 +P 5.84903 2.92732 2.92732 -0.001424 -0.001891 -0.001891 +P 2.92732 5.84903 2.92732 -0.001891 -0.001424 -0.001891 +P 2.92732 2.92732 5.84903 -0.001891 -0.001891 -0.001424 +P 0.009 11.7122 11.7122 -7.9e-5 0.000858 0.000858 +P 11.7122 0.009 11.7122 0.000858 -7.9e-5 0.000858 +P 11.7122 11.7122 0.009 0.000858 0.000858 -7.9e-5 +P 0.00321 11.71365 5.857 -0.000884 0.001274 0.000885 +P 0.00321 5.857 11.71365 -0.000884 0.000885 0.001274 +P 11.71365 0.00321 5.857 0.001274 -0.000884 0.000885 +P 11.71365 5.857 0.00321 0.001274 0.000885 -0.000884 +P 5.857 0.00321 11.71365 0.000885 -0.000884 0.001274 +P 0.00265 5.85153 5.85153 -0.000974 -0.000508 -0.000508 +P 5.857 11.71365 0.00321 0.000885 0.001274 -0.000884 +P 5.85153 0.00265 5.85153 -0.000508 -0.000974 -0.000508 +P 5.85153 5.85153 0.00265 -0.000508 -0.000508 -0.000974 +P 0.00865 14.63822 8.78759 -0.000917 -0.001031 0.001559 +P 14.63822 0.00865 8.78759 -0.001031 -0.000917 0.001559 +P 0.00865 8.78759 14.63822 -0.000917 0.001559 -0.001031 +P 14.63822 8.78759 0.00865 -0.001031 0.001559 -0.000917 +P 8.78759 0.00865 14.63822 0.001559 -0.000917 -0.001031 +P 8.78759 14.63822 0.00865 0.001559 -0.001031 -0.000917 +P 0.00131 8.78381 2.92115 -0.001689 0.000543 -0.00141 +P 0.00131 2.92115 8.78381 -0.001689 -0.00141 0.000543 +P 8.78381 0.00131 2.92115 0.000543 -0.001689 -0.00141 +P 2.92115 0.00131 8.78381 -0.00141 -0.001689 0.000543 +P 8.78381 2.92115 0.00131 0.000543 -0.00141 -0.001689 +P 2.92115 8.78381 0.00131 -0.00141 0.000543 -0.001689 +P 17.55761 14.6335 14.6335 -0.000595 -0.000772 -0.000772 +P 14.6335 17.55761 14.6335 -0.000772 -0.000595 -0.000772 +P 14.6335 14.6335 17.55761 -0.000772 -0.000772 -0.000595 +P 17.55798 14.63534 2.92179 -0.001274 0.000174 -0.000551 +P 14.63534 17.55798 2.92179 0.000174 -0.001274 -0.000551 +P 17.55798 2.92179 14.63534 -0.001274 -0.000551 0.000174 +P 14.63534 2.92179 17.55798 0.000174 -0.000551 -0.001274 +P 2.92179 17.55798 14.63534 -0.000551 -0.001274 0.000174 +P 2.92179 14.63534 17.55798 -0.000551 0.000174 -0.001274 +P 0.00156 2.92309 2.92309 -0.000412 -0.001038 -0.001038 +P 2.92309 0.00156 2.92309 -0.001038 -0.000412 -0.001038 +P 2.92309 2.92309 0.00156 -0.001038 -0.001038 -0.000412 +P 17.5507 17.5507 11.71028 -0.0002 -0.0002 0.000623 +P 17.5507 11.71028 17.5507 -0.0002 0.000623 -0.0002 +P 11.71028 17.5507 17.5507 0.000623 -0.0002 -0.0002 +P 0.00182 0.00182 5.84708 -0.000951 -0.000951 0.000416 +P 0.00182 5.84708 0.00182 -0.000951 0.000416 -0.000951 +P 5.84708 0.00182 0.00182 0.000416 -0.000951 -0.000951 +P 17.56003 17.56003 17.56003 -0.000695 -0.000695 -0.000695 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21004561 stress="-6.02214 0.10521 0.10521 0.10521 -6.02214 0.10521 0.10521 0.10521 -6.02214" pbc="T T T" +In 10.16725 10.16725 10.16725 0.004401 0.004401 0.004401 +In 10.53348 7.26528 7.26528 0.002382 0.003162 0.003162 +In 7.26528 10.53348 7.26528 0.003162 0.002382 0.003162 +In 7.26528 7.26528 10.53348 0.003162 0.003162 0.002382 +In 13.22507 10.27546 7.31438 -0.003968 -0.003505 0.000548 +In 13.22507 7.31438 10.27546 -0.003968 0.000548 -0.003505 +In 10.27546 13.22507 7.31438 -0.003505 -0.003968 0.000548 +In 10.27546 7.31438 13.22507 -0.003505 0.000548 -0.003968 +In 7.31438 13.22507 10.27546 0.000548 -0.003968 -0.003505 +In 7.31438 10.27546 13.22507 0.000548 -0.003505 -0.003968 +In 10.26245 10.26245 4.42504 -0.001303 -0.001303 0.000832 +In 10.26245 4.42504 10.26245 -0.001303 0.000832 -0.001303 +In 4.42504 10.26245 10.26245 0.000832 -0.001303 -0.001303 +In 7.29685 7.29685 4.35153 -0.006575 -0.006575 -0.00357 +In 7.29685 4.35153 7.29685 -0.006575 -0.00357 -0.006575 +In 4.35153 7.29685 7.29685 -0.00357 -0.006575 -0.006575 +In 13.15159 13.15159 10.25633 0.003733 0.003733 -0.003984 +In 13.15159 10.25633 13.15159 0.003733 -0.003984 0.003733 +In 10.25633 13.15159 13.15159 -0.003984 0.003733 0.003733 +In 13.22175 7.32827 4.34922 -0.003426 -0.000535 0.00419 +In 13.22175 4.34922 7.32827 -0.003426 0.00419 -0.000535 +In 7.32827 13.22175 4.34922 -0.000535 -0.003426 0.00419 +In 4.34922 13.22175 7.32827 0.00419 -0.003426 -0.000535 +In 7.32827 4.34922 13.22175 -0.000535 0.00419 -0.003426 +In 4.34922 7.32827 13.22175 0.00419 -0.000535 -0.003426 +In 10.22535 4.35649 4.35649 0.001076 0.001408 0.001408 +In 4.35649 10.22535 4.35649 0.001408 0.001076 0.001408 +In 4.35649 4.35649 10.22535 0.001408 0.001408 0.001076 +In 16.11169 10.24935 10.24935 0.000654 -0.000126 -0.000126 +In 10.24935 16.11169 10.24935 -0.000126 0.000654 -0.000126 +In 10.24935 10.24935 16.11169 -0.000126 -0.000126 0.000654 +In 16.10944 7.31666 7.31666 0.002113 0.001053 0.001053 +In 13.18216 13.18216 4.38891 -0.000677 -0.000677 0.002617 +In 13.18216 4.38891 13.18216 -0.000677 0.002617 -0.000677 +In 7.31666 16.10944 7.31666 0.001053 0.002113 0.001053 +In 7.31666 7.31666 16.10944 0.001053 0.001053 0.002113 +In 4.38891 13.18216 13.18216 0.002617 -0.000677 -0.000677 +In 10.24918 7.31806 1.46275 0.000296 0.000987 0.001057 +In 7.31806 10.24918 1.46275 0.000987 0.000296 0.001057 +In 10.24918 1.46275 7.31806 0.000296 0.001057 0.000987 +In 7.31806 1.46275 10.24918 0.000987 0.001057 0.000296 +In 1.46275 10.24918 7.31806 0.001057 0.000296 0.000987 +In 1.46275 7.31806 10.24918 0.001057 0.000987 0.000296 +In 4.39486 4.39486 4.39486 -0.000374 -0.000374 -0.000374 +In 16.11009 13.18661 7.3188 -0.000836 -0.00156 0.000564 +In 13.18661 16.11009 7.3188 -0.00156 -0.000836 0.000564 +In 16.11009 7.3188 13.18661 -0.000836 0.000564 -0.00156 +In 13.18661 7.3188 16.11009 -0.00156 0.000564 -0.000836 +In 7.3188 16.11009 13.18661 0.000564 -0.000836 -0.00156 +In 7.3188 13.18661 16.11009 0.000564 -0.00156 -0.000836 +In 16.10982 10.25062 4.38655 0.000602 0.000682 0.000672 +In 16.10982 4.38655 10.25062 0.000602 0.000672 0.000682 +In 10.25062 16.10982 4.38655 0.000682 0.000602 0.000672 +In 10.25062 4.38655 16.10982 0.000682 0.000672 0.000602 +In 4.38655 16.10982 10.25062 0.000672 0.000602 0.000682 +In 4.38655 10.25062 16.10982 0.000672 0.000682 0.000602 +In 13.1708 10.24879 1.47269 -0.000692 -0.000756 0.002794 +In 10.24879 13.1708 1.47269 -0.000756 -0.000692 0.002794 +In 13.1708 1.47269 10.24879 -0.000692 0.002794 -0.000756 +In 10.24879 1.47269 13.1708 -0.000756 0.002794 -0.000692 +In 1.47269 13.1708 10.24879 0.002794 -0.000692 -0.000756 +In 1.47269 10.24879 13.1708 0.002794 -0.000756 -0.000692 +In 7.31226 4.37778 1.45642 0.00088 0.000402 0.000809 +In 7.31226 1.45642 4.37778 0.00088 0.000809 0.000402 +In 4.37778 7.31226 1.45642 0.000402 0.00088 0.000809 +In 4.37778 1.45642 7.31226 0.000402 0.000809 0.00088 +In 1.45642 7.31226 4.37778 0.000809 0.00088 0.000402 +In 1.45642 4.37778 7.31226 0.000809 0.000402 0.00088 +In 16.09483 13.17147 13.17147 0.00084 -0.001122 -0.001122 +In 13.17147 16.09483 13.17147 -0.001122 0.00084 -0.001122 +In 13.17147 13.17147 16.09483 -0.001122 -0.001122 0.00084 +In 16.10713 4.38688 4.38688 -0.001344 -0.000164 -0.000164 +In 4.38688 16.10713 4.38688 -0.000164 -0.001344 -0.000164 +In 4.38688 4.38688 16.10713 -0.000164 -0.000164 -0.001344 +In 13.17473 4.38547 1.45705 0.001021 0.000834 -0.000251 +In 13.17473 1.45705 4.38547 0.001021 -0.000251 0.000834 +In 4.38547 13.17473 1.45705 0.000834 0.001021 -0.000251 +In 1.45705 13.17473 4.38547 -0.000251 0.001021 0.000834 +In 4.38547 1.45705 13.17473 0.000834 -0.000251 0.001021 +In 1.45705 4.38547 13.17473 -0.000251 0.000834 0.001021 +In 16.08751 16.08751 10.24814 0.000327 0.000327 -0.000401 +In 16.08751 10.24814 16.08751 0.000327 -0.000401 0.000327 +In 10.24814 16.08751 16.08751 -0.000401 0.000327 0.000327 +In 16.11046 7.32048 1.45222 -0.001784 0.000233 0.001406 +In 16.11046 1.45222 7.32048 -0.001784 0.001406 0.000233 +In 7.32048 16.11046 1.45222 0.000233 -0.001784 0.001406 +In 1.45222 16.11046 7.32048 0.001406 -0.001784 0.000233 +In 7.32048 1.45222 16.11046 0.000233 0.001406 -0.001784 +In 1.45222 7.32048 16.11046 0.001406 0.000233 -0.001784 +In 10.25003 1.45122 1.45122 -0.001481 0.000187 0.000187 +In 1.45122 10.25003 1.45122 0.000187 -0.001481 0.000187 +In 1.45122 1.45122 10.25003 0.000187 0.000187 -0.001481 +In 16.10027 16.10027 4.38567 -0.00079 -0.00079 0.000792 +In 16.10027 4.38567 16.10027 -0.00079 0.000792 -0.00079 +In 16.09558 13.17259 1.45889 -0.000679 -0.000586 0.000481 +In 13.17259 16.09558 1.45889 -0.000586 -0.000679 0.000481 +In 4.38567 16.10027 16.10027 0.000792 -0.00079 -0.00079 +In 16.09558 1.45889 13.17259 -0.000679 0.000481 -0.000586 +In 13.17259 1.45889 16.09558 -0.000586 0.000481 -0.000679 +In 1.45889 16.09558 13.17259 0.000481 -0.000679 -0.000586 +In 1.45889 13.17259 16.09558 0.000481 -0.000586 -0.000679 +In 4.38658 1.46479 1.46479 -0.000103 -0.001268 -0.001268 +In 1.46479 4.38658 1.46479 -0.001268 -0.000103 -0.001268 +In 1.46479 1.46479 4.38658 -0.001268 -0.001268 -0.000103 +In 16.09749 16.09749 16.09749 -0.000467 -0.000467 -0.000467 +In 16.09804 1.4612 1.4612 -0.000577 -0.000368 -0.000368 +In 1.4612 16.09804 1.4612 -0.000368 -0.000577 -0.000368 +In 1.4612 1.4612 16.09804 -0.000368 -0.000368 -0.000577 +P 8.00042 8.00042 8.00042 -0.006825 -0.006825 -0.006825 +P 11.79335 8.79282 8.79282 -0.001713 0.006581 0.006581 +P 8.79282 11.79335 8.79282 0.006581 -0.001713 0.006581 +P 8.79282 8.79282 11.79335 0.006581 0.006581 -0.001713 +P 8.7244 8.7244 5.8929 -0.000481 -0.000481 -0.003856 +P 8.7244 5.8929 8.7244 -0.000481 -0.003856 -0.000481 +P 5.8929 8.7244 8.7244 -0.003856 -0.000481 -0.000481 +P 11.65497 11.65497 11.65497 0.004171 0.004171 0.004171 +P 11.72645 11.72645 5.8753 -0.001447 -0.001447 0.002368 +P 11.72645 5.8753 11.72645 -0.001447 0.002368 -0.001447 +P 5.8753 11.72645 11.72645 0.002368 -0.001447 -0.001447 +P 11.8076 5.76248 5.76248 0.001248 -0.001709 -0.001709 +P 5.76248 11.8076 5.76248 -0.001709 0.001248 -0.001709 +P 5.76248 5.76248 11.8076 -0.001709 -0.001709 0.001248 +P 5.85728 5.85728 5.85728 -0.002071 -0.002071 -0.002071 +P 14.65812 11.72848 8.79444 -0.001747 -0.003346 -0.001357 +P 14.65812 8.79444 11.72848 -0.001747 -0.001357 -0.003346 +P 11.72848 14.65812 8.79444 -0.003346 -0.001747 -0.001357 +P 11.72848 8.79444 14.65812 -0.003346 -0.001357 -0.001747 +P 8.79444 14.65812 11.72848 -0.001357 -0.001747 -0.003346 +P 8.79444 11.72848 14.65812 -0.001357 -0.003346 -0.001747 +P 14.65103 8.78257 5.84969 -0.001491 -0.000533 0.001235 +P 14.65103 5.84969 8.78257 -0.001491 0.001235 -0.000533 +P 8.78257 14.65103 5.84969 -0.000533 -0.001491 0.001235 +P 5.84969 14.65103 8.78257 0.001235 -0.001491 -0.000533 +P 8.78257 5.84969 14.65103 -0.000533 0.001235 -0.001491 +P 5.84969 8.78257 14.65103 0.001235 -0.000533 -0.001491 +P 11.70001 8.78245 2.94213 0.000225 0.000515 0.003109 +P 8.78245 11.70001 2.94213 0.000515 0.000225 0.003109 +P 11.70001 2.94213 8.78245 0.000225 0.003109 0.000515 +P 8.78245 2.94213 11.70001 0.000515 0.003109 0.000225 +P 2.94213 11.70001 8.78245 0.003109 0.000225 0.000515 +P 2.94213 8.78245 11.70001 0.003109 0.000515 0.000225 +P 8.7814 5.8448 2.90969 0.000159 -0.00101 0.001428 +P 8.7814 2.90969 5.8448 0.000159 0.001428 -0.00101 +P 5.8448 8.7814 2.90969 -0.00101 0.000159 0.001428 +P 5.8448 2.90969 8.7814 -0.00101 0.001428 0.000159 +P 2.90969 8.7814 5.8448 0.001428 0.000159 -0.00101 +P 2.90969 5.8448 8.7814 0.001428 -0.00101 0.000159 +P 14.62218 14.62218 11.70702 0.000611 0.000611 0.000527 +P 14.62218 11.70702 14.62218 0.000611 0.000527 0.000611 +P 11.70702 14.62218 14.62218 0.000527 0.000611 0.000611 +P 0.00555 8.78269 8.78269 0.001725 0.000672 0.000672 +P 14.64197 14.64197 5.85628 -0.000502 -0.000502 0.001555 +P 14.64197 5.85628 14.64197 -0.000502 0.001555 -0.000502 +P 8.78269 0.00555 8.78269 0.000672 0.001725 0.000672 +P 8.78269 8.78269 0.00555 0.000672 0.000672 0.001725 +P 5.85628 14.64197 14.64197 0.001555 -0.000502 -0.000502 +P 14.63806 11.71044 2.93085 -0.000195 0.000417 0.001649 +P 11.71044 14.63806 2.93085 0.000417 -0.000195 0.001649 +P 14.63806 2.93085 11.71044 -0.000195 0.001649 0.000417 +P 11.71044 2.93085 14.63806 0.000417 0.001649 -0.000195 +P 2.93085 14.63806 11.71044 0.001649 -0.000195 0.000417 +P 14.65811 5.84359 2.90422 -0.002451 0.001668 0.002339 +P 2.93085 11.71044 14.63806 0.001649 0.000417 -0.000195 +P 14.65811 2.90422 5.84359 -0.002451 0.002339 0.001668 +P 5.84359 14.65811 2.90422 0.001668 -0.002451 0.002339 +P 2.90422 14.65811 5.84359 0.002339 -0.002451 0.001668 +P 5.84359 2.90422 14.65811 0.001668 0.002339 -0.002451 +P 2.90422 5.84359 14.65811 0.002339 0.001668 -0.002451 +P 11.71484 2.91214 2.91214 0.000221 0.000431 0.000431 +P 2.91214 11.71484 2.91214 0.000431 0.000221 0.000431 +P 2.91214 2.91214 11.71484 0.000431 0.000431 0.000221 +P 5.84894 2.92714 2.92714 -0.000685 -0.000194 -0.000194 +P 2.92714 5.84894 2.92714 -0.000194 -0.000685 -0.000194 +P 2.92714 2.92714 5.84894 -0.000194 -0.000194 -0.000685 +P 0.00908 11.71221 11.71221 0.001242 0.000224 0.000224 +P 11.71221 0.00908 11.71221 0.000224 0.001242 0.000224 +P 11.71221 11.71221 0.00908 0.000224 0.000224 0.001242 +P 0.0032 11.71371 5.85709 0.000256 0.000184 0.000675 +P 0.0032 5.85709 11.71371 0.000256 0.000675 0.000184 +P 11.71371 0.0032 5.85709 0.000184 0.000256 0.000675 +P 11.71371 5.85709 0.0032 0.000184 0.000675 0.000256 +P 5.85709 0.0032 11.71371 0.000675 0.000256 0.000184 +P 0.00257 5.85151 5.85151 8.6e-5 -0.000259 -0.000259 +P 5.85709 11.71371 0.0032 0.000675 0.000184 0.000256 +P 5.85151 0.00257 5.85151 -0.000259 8.6e-5 -0.000259 +P 5.85151 5.85151 0.00257 -0.000259 -0.000259 8.6e-5 +P 0.00857 14.63809 8.78769 0.000198 -0.00109 0.001132 +P 14.63809 0.00857 8.78769 -0.00109 0.000198 0.001132 +P 0.00857 8.78769 14.63809 0.000198 0.001132 -0.00109 +P 14.63809 8.78769 0.00857 -0.00109 0.001132 0.000198 +P 8.78769 0.00857 14.63809 0.001132 0.000198 -0.00109 +P 8.78769 14.63809 0.00857 0.001132 -0.00109 0.000198 +P 0.00119 8.78386 2.92114 -0.000741 -0.000204 -0.000108 +P 0.00119 2.92114 8.78386 -0.000741 -0.000108 -0.000204 +P 8.78386 0.00119 2.92114 -0.000204 -0.000741 -0.000108 +P 2.92114 0.00119 8.78386 -0.000108 -0.000741 -0.000204 +P 8.78386 2.92114 0.00119 -0.000204 -0.000108 -0.000741 +P 2.92114 8.78386 0.00119 -0.000108 -0.000204 -0.000741 +P 17.55757 14.63344 14.63344 -0.000201 -0.000966 -0.000966 +P 14.63344 17.55757 14.63344 -0.000966 -0.000201 -0.000966 +P 14.63344 14.63344 17.55757 -0.000966 -0.000966 -0.000201 +P 17.55789 14.63535 2.92174 -0.000853 -0.000301 0.00014 +P 14.63535 17.55789 2.92174 -0.000301 -0.000853 0.00014 +P 17.55789 2.92174 14.63535 -0.000853 0.00014 -0.000301 +P 14.63535 2.92174 17.55789 -0.000301 0.00014 -0.000853 +P 2.92174 17.55789 14.63535 0.00014 -0.000853 -0.000301 +P 2.92174 14.63535 17.55789 0.00014 -0.000301 -0.000853 +P 0.0015 2.92302 2.92302 -0.000571 -0.000249 -0.000249 +P 2.92302 0.0015 2.92302 -0.000249 -0.000571 -0.000249 +P 2.92302 2.92302 0.0015 -0.000249 -0.000249 -0.000571 +P 17.5507 17.5507 11.71033 0.000157 0.000157 -0.000442 +P 17.5507 11.71033 17.5507 0.000157 -0.000442 0.000157 +P 11.71033 17.5507 17.5507 -0.000442 0.000157 0.000157 +P 0.00173 0.00173 5.84713 -0.000594 -0.000594 0.001332 +P 0.00173 5.84713 0.00173 -0.000594 0.001332 -0.000594 +P 5.84713 0.00173 0.00173 0.001332 -0.000594 -0.000594 +P 17.55998 17.55998 17.55998 -0.000572 -0.000572 -0.000572 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21010091 stress="-6.02171 0.11977 0.11977 0.11977 -6.02171 0.11977 0.11977 0.11977 -6.02171" pbc="T T T" +In 10.16792 10.16792 10.16792 0.00548 0.00548 0.00548 +In 10.53388 7.26594 7.26594 -0.008612 -0.003899 -0.003899 +In 7.26594 10.53388 7.26594 -0.003899 -0.008612 -0.003899 +In 7.26594 7.26594 10.53388 -0.003899 -0.003899 -0.008612 +In 13.2245 10.27496 7.31454 -0.000809 -0.001171 -0.000753 +In 13.2245 7.31454 10.27496 -0.000809 -0.000753 -0.001171 +In 10.27496 13.2245 7.31454 -0.001171 -0.000809 -0.000753 +In 10.27496 7.31454 13.2245 -0.001171 -0.000753 -0.000809 +In 7.31454 13.2245 10.27496 -0.000753 -0.000809 -0.001171 +In 7.31454 10.27496 13.2245 -0.000753 -0.001171 -0.000809 +In 10.26215 10.26215 4.42552 -0.000436 -0.000436 -0.002154 +In 10.26215 4.42552 10.26215 -0.000436 -0.002154 -0.000436 +In 4.42552 10.26215 10.26215 -0.002154 -0.000436 -0.000436 +In 7.2964 7.2964 4.35149 -0.005237 -0.005237 -0.006293 +In 7.2964 4.35149 7.2964 -0.005237 -0.006293 -0.005237 +In 4.35149 7.2964 7.2964 -0.006293 -0.005237 -0.005237 +In 13.15191 13.15191 10.25589 0.002904 0.002904 -0.00149 +In 13.15191 10.25589 13.15191 0.002904 -0.00149 0.002904 +In 10.25589 13.15191 13.15191 -0.00149 0.002904 0.002904 +In 13.22115 7.32797 4.34992 0.000603 0.002804 0.000423 +In 13.22115 4.34992 7.32797 0.000603 0.000423 0.002804 +In 7.32797 13.22115 4.34992 0.002804 0.000603 0.000423 +In 4.34992 13.22115 7.32797 0.000423 0.000603 0.002804 +In 7.32797 4.34992 13.22115 0.002804 0.000423 0.000603 +In 4.34992 7.32797 13.22115 0.000423 0.002804 0.000603 +In 10.22588 4.35686 4.35686 -0.002777 -0.002702 -0.002702 +In 4.35686 10.22588 4.35686 -0.002702 -0.002777 -0.002702 +In 4.35686 4.35686 10.22588 -0.002702 -0.002702 -0.002777 +In 16.1119 10.24935 10.24935 -0.001452 0.000333 0.000333 +In 10.24935 16.1119 10.24935 0.000333 -0.001452 0.000333 +In 10.24935 10.24935 16.1119 0.000333 0.000333 -0.001452 +In 16.10969 7.31675 7.31675 0.000893 0.001105 0.001105 +In 13.18211 13.18211 4.38919 -0.000724 -0.000724 0.002331 +In 13.18211 4.38919 13.18211 -0.000724 0.002331 -0.000724 +In 7.31675 16.10969 7.31675 0.001105 0.000893 0.001105 +In 7.31675 7.31675 16.10969 0.001105 0.001105 0.000893 +In 4.38919 13.18211 13.18211 0.002331 -0.000724 -0.000724 +In 10.24926 7.31816 1.46296 0.000305 0.000943 0.000375 +In 7.31816 10.24926 1.46296 0.000943 0.000305 0.000375 +In 10.24926 1.46296 7.31816 0.000305 0.000375 0.000943 +In 7.31816 1.46296 10.24926 0.000943 0.000375 0.000305 +In 1.46296 10.24926 7.31816 0.000375 0.000305 0.000943 +In 1.46296 7.31816 10.24926 0.000375 0.000943 0.000305 +In 4.39499 4.39499 4.39499 -0.003871 -0.003871 -0.003871 +In 16.11009 13.18642 7.31884 -0.001991 -0.001231 0.00148 +In 13.18642 16.11009 7.31884 -0.001231 -0.001991 0.00148 +In 16.11009 7.31884 13.18642 -0.001991 0.00148 -0.001231 +In 13.18642 7.31884 16.11009 -0.001231 0.00148 -0.001991 +In 7.31884 16.11009 13.18642 0.00148 -0.001991 -0.001231 +In 7.31884 13.18642 16.11009 0.00148 -0.001231 -0.001991 +In 16.1099 10.25065 4.38666 -0.000419 0.001078 0.000459 +In 16.1099 4.38666 10.25065 -0.000419 0.000459 0.001078 +In 10.25065 16.1099 4.38666 0.001078 -0.000419 0.000459 +In 10.25065 4.38666 16.1099 0.001078 0.000459 -0.000419 +In 4.38666 16.1099 10.25065 0.000459 -0.000419 0.001078 +In 4.38666 10.25065 16.1099 0.000459 0.001078 -0.000419 +In 13.17074 10.24878 1.47301 -0.000307 -0.000893 0.001742 +In 10.24878 13.17074 1.47301 -0.000893 -0.000307 0.001742 +In 13.17074 1.47301 10.24878 -0.000307 0.001742 -0.000893 +In 10.24878 1.47301 13.17074 -0.000893 0.001742 -0.000307 +In 1.47301 13.17074 10.24878 0.001742 -0.000307 -0.000893 +In 1.47301 10.24878 13.17074 0.001742 -0.000893 -0.000307 +In 7.31226 4.37785 1.45644 0.001396 -0.000458 0.00077 +In 7.31226 1.45644 4.37785 0.001396 0.00077 -0.000458 +In 4.37785 7.31226 1.45644 -0.000458 0.001396 0.00077 +In 4.37785 1.45644 7.31226 -0.000458 0.00077 0.001396 +In 1.45644 7.31226 4.37785 0.00077 0.001396 -0.000458 +In 1.45644 4.37785 7.31226 0.00077 -0.000458 0.001396 +In 16.09488 13.17132 13.17132 0.000509 -0.000144 -0.000144 +In 13.17132 16.09488 13.17132 -0.000144 0.000509 -0.000144 +In 13.17132 13.17132 16.09488 -0.000144 -0.000144 0.000509 +In 16.10703 4.38691 4.38691 -0.001558 -0.001111 -0.001111 +In 4.38691 16.10703 4.38691 -0.001111 -0.001558 -0.001111 +In 4.38691 4.38691 16.10703 -0.001111 -0.001111 -0.001558 +In 13.17479 4.38554 1.45705 0.00162 0.000286 -0.000794 +In 13.17479 1.45705 4.38554 0.00162 -0.000794 0.000286 +In 4.38554 13.17479 1.45705 0.000286 0.00162 -0.000794 +In 1.45705 13.17479 4.38554 -0.000794 0.00162 0.000286 +In 4.38554 1.45705 13.17479 0.000286 -0.000794 0.00162 +In 1.45705 4.38554 13.17479 -0.000794 0.000286 0.00162 +In 16.08752 16.08752 10.24813 0.000155 0.000155 0.000523 +In 16.08752 10.24813 16.08752 0.000155 0.000523 0.000155 +In 10.24813 16.08752 16.08752 0.000523 0.000155 0.000155 +In 16.11039 7.32059 1.45235 -0.003639 -0.001126 0.00083 +In 16.11039 1.45235 7.32059 -0.003639 0.00083 -0.001126 +In 7.32059 16.11039 1.45235 -0.001126 -0.003639 0.00083 +In 1.45235 16.11039 7.32059 0.00083 -0.003639 -0.001126 +In 7.32059 1.45235 16.11039 -0.001126 0.00083 -0.003639 +In 1.45235 7.32059 16.11039 0.00083 -0.001126 -0.003639 +In 10.24976 1.45117 1.45117 0.001429 0.001044 0.001044 +In 1.45117 10.24976 1.45117 0.001044 0.001429 0.001044 +In 1.45117 1.45117 10.24976 0.001044 0.001044 0.001429 +In 16.10024 16.10024 4.3857 -0.001422 -0.001422 0.000874 +In 16.10024 4.3857 16.10024 -0.001422 0.000874 -0.001422 +In 16.0955 13.17248 1.45895 -0.000619 0.000371 -0.000206 +In 13.17248 16.0955 1.45895 0.000371 -0.000619 -0.000206 +In 4.3857 16.10024 16.10024 0.000874 -0.001422 -0.001422 +In 16.0955 1.45895 13.17248 -0.000619 -0.000206 0.000371 +In 13.17248 1.45895 16.0955 0.000371 -0.000206 -0.000619 +In 1.45895 16.0955 13.17248 -0.000206 -0.000619 0.000371 +In 1.45895 13.17248 16.0955 -0.000206 0.000371 -0.000619 +In 4.38662 1.46469 1.46469 -0.001326 -0.001793 -0.001793 +In 1.46469 4.38662 1.46469 -0.001793 -0.001326 -0.001793 +In 1.46469 1.46469 4.38662 -0.001793 -0.001793 -0.001326 +In 16.09745 16.09745 16.09745 -0.000721 -0.000721 -0.000721 +In 16.09798 1.46114 1.46114 -0.000535 -0.000446 -0.000446 +In 1.46114 16.09798 1.46114 -0.000446 -0.000535 -0.000446 +In 1.46114 1.46114 16.09798 -0.000446 -0.000446 -0.000535 +P 8.00066 8.00066 8.00066 -0.010347 -0.010347 -0.010347 +P 11.79251 8.79264 8.79264 0.004422 0.013198 0.013198 +P 8.79264 11.79251 8.79264 0.013198 0.004422 0.013198 +P 8.79264 8.79264 11.79251 0.013198 0.013198 0.004422 +P 8.7242 8.7242 5.8919 -0.000583 -0.000583 0.005769 +P 8.7242 5.8919 8.7242 -0.000583 0.005769 -0.000583 +P 5.8919 8.7242 8.7242 0.005769 -0.000583 -0.000583 +P 11.65568 11.65568 11.65568 0.001721 0.001721 0.001721 +P 11.72619 11.72619 5.87534 -0.000796 -0.000796 0.003335 +P 11.72619 5.87534 11.72619 -0.000796 0.003335 -0.000796 +P 5.87534 11.72619 11.72619 0.003335 -0.000796 -0.000796 +P 11.80716 5.76271 5.76271 0.000347 0.001081 0.001081 +P 5.76271 11.80716 5.76271 0.001081 0.000347 0.001081 +P 5.76271 5.76271 11.80716 0.001081 0.001081 0.000347 +P 5.85708 5.85708 5.85708 -0.001384 -0.001384 -0.001384 +P 14.65785 11.72824 8.7944 -0.000464 -0.004552 -0.002526 +P 14.65785 8.7944 11.72824 -0.000464 -0.002526 -0.004552 +P 11.72824 14.65785 8.7944 -0.004552 -0.000464 -0.002526 +P 11.72824 8.7944 14.65785 -0.004552 -0.002526 -0.000464 +P 8.7944 14.65785 11.72824 -0.002526 -0.000464 -0.004552 +P 8.7944 11.72824 14.65785 -0.002526 -0.004552 -0.000464 +P 14.65107 8.78255 5.8498 -0.002806 -0.001152 0.001364 +P 14.65107 5.8498 8.78255 -0.002806 0.001364 -0.001152 +P 8.78255 14.65107 5.8498 -0.001152 -0.002806 0.001364 +P 5.8498 14.65107 8.78255 0.001364 -0.002806 -0.001152 +P 8.78255 5.8498 14.65107 -0.001152 0.001364 -0.002806 +P 5.8498 8.78255 14.65107 0.001364 -0.001152 -0.002806 +P 11.69992 8.78253 2.94241 0.000868 -0.000187 0.003572 +P 8.78253 11.69992 2.94241 -0.000187 0.000868 0.003572 +P 11.69992 2.94241 8.78253 0.000868 0.003572 -0.000187 +P 8.78253 2.94241 11.69992 -0.000187 0.003572 0.000868 +P 2.94241 11.69992 8.78253 0.003572 0.000868 -0.000187 +P 2.94241 8.78253 11.69992 0.003572 -0.000187 0.000868 +P 8.78152 5.84478 2.90978 -0.000124 -0.001896 0.001643 +P 8.78152 2.90978 5.84478 -0.000124 0.001643 -0.001896 +P 5.84478 8.78152 2.90978 -0.001896 -0.000124 0.001643 +P 5.84478 2.90978 8.78152 -0.001896 0.001643 -0.000124 +P 2.90978 8.78152 5.84478 0.001643 -0.000124 -0.001896 +P 2.90978 5.84478 8.78152 0.001643 -0.001896 -0.000124 +P 14.62218 14.62218 11.7071 0.001231 0.001231 -0.000374 +P 14.62218 11.7071 14.62218 0.001231 -0.000374 0.001231 +P 11.7071 14.62218 14.62218 -0.000374 0.001231 0.001231 +P 0.00566 8.78277 8.78277 0.002783 0.000279 0.000279 +P 14.64192 14.64192 5.85649 -6.2e-5 -6.2e-5 0.000941 +P 14.64192 5.85649 14.64192 -6.2e-5 0.000941 -6.2e-5 +P 8.78277 0.00566 8.78277 0.000279 0.002783 0.000279 +P 8.78277 8.78277 0.00566 0.000279 0.000279 0.002783 +P 5.85649 14.64192 14.64192 0.000941 -6.2e-5 -6.2e-5 +P 14.63805 11.71051 2.93098 -0.000403 -0.000288 0.002415 +P 11.71051 14.63805 2.93098 -0.000288 -0.000403 0.002415 +P 14.63805 2.93098 11.71051 -0.000403 0.002415 -0.000288 +P 11.71051 2.93098 14.63805 -0.000288 0.002415 -0.000403 +P 2.93098 14.63805 11.71051 0.002415 -0.000403 -0.000288 +P 14.65777 5.84365 2.90452 -0.001182 0.003173 0.001591 +P 2.93098 11.71051 14.63805 0.002415 -0.000288 -0.000403 +P 14.65777 2.90452 5.84365 -0.001182 0.001591 0.003173 +P 5.84365 14.65777 2.90452 0.003173 -0.001182 0.001591 +P 2.90452 14.65777 5.84365 0.001591 -0.001182 0.003173 +P 5.84365 2.90452 14.65777 0.003173 0.001591 -0.001182 +P 2.90452 5.84365 14.65777 0.001591 0.003173 -0.001182 +P 11.71511 2.91215 2.91215 -0.003165 0.000438 0.000438 +P 2.91215 11.71511 2.91215 0.000438 -0.003165 0.000438 +P 2.91215 2.91215 11.71511 0.000438 0.000438 -0.003165 +P 5.84885 2.92697 2.92697 7.5e-5 0.001569 0.001569 +P 2.92697 5.84885 2.92697 0.001569 7.5e-5 0.001569 +P 2.92697 2.92697 5.84885 0.001569 0.001569 7.5e-5 +P 0.00917 11.71223 11.71223 0.00261 -0.000392 -0.000392 +P 11.71223 0.00917 11.71223 -0.000392 0.00261 -0.000392 +P 11.71223 11.71223 0.00917 -0.000392 -0.000392 0.00261 +P 0.0032 11.71376 5.85718 0.001428 -0.000905 0.00047 +P 0.0032 5.85718 11.71376 0.001428 0.00047 -0.000905 +P 11.71376 0.0032 5.85718 -0.000905 0.001428 0.00047 +P 11.71376 5.85718 0.0032 -0.000905 0.00047 0.001428 +P 5.85718 0.0032 11.71376 0.00047 0.001428 -0.000905 +P 0.00249 5.85149 5.85149 0.001176 -7.0e-6 -7.0e-6 +P 5.85718 11.71376 0.0032 0.00047 -0.000905 0.001428 +P 5.85149 0.00249 5.85149 -7.0e-6 0.001176 -7.0e-6 +P 5.85149 5.85149 0.00249 -7.0e-6 -7.0e-6 0.001176 +P 0.0085 14.63796 8.7878 0.001349 -0.001126 0.00072 +P 14.63796 0.0085 8.7878 -0.001126 0.001349 0.00072 +P 0.0085 8.7878 14.63796 0.001349 0.00072 -0.001126 +P 14.63796 8.7878 0.0085 -0.001126 0.00072 0.001349 +P 8.7878 0.0085 14.63796 0.00072 0.001349 -0.001126 +P 8.7878 14.63796 0.0085 0.00072 -0.001126 0.001349 +P 0.00107 8.78391 2.92112 0.000228 -0.000953 0.001218 +P 0.00107 2.92112 8.78391 0.000228 0.001218 -0.000953 +P 8.78391 0.00107 2.92112 -0.000953 0.000228 0.001218 +P 2.92112 0.00107 8.78391 0.001218 0.000228 -0.000953 +P 8.78391 2.92112 0.00107 -0.000953 0.001218 0.000228 +P 2.92112 8.78391 0.00107 0.001218 -0.000953 0.000228 +P 17.55753 14.63339 14.63339 0.0002 -0.00116 -0.00116 +P 14.63339 17.55753 14.63339 -0.00116 0.0002 -0.00116 +P 14.63339 14.63339 17.55753 -0.00116 -0.00116 0.0002 +P 17.5578 14.63535 2.92169 -0.000419 -0.000773 0.00085 +P 14.63535 17.5578 2.92169 -0.000773 -0.000419 0.00085 +P 17.5578 2.92169 14.63535 -0.000419 0.00085 -0.000773 +P 14.63535 2.92169 17.5578 -0.000773 0.00085 -0.000419 +P 2.92169 17.5578 14.63535 0.00085 -0.000419 -0.000773 +P 2.92169 14.63535 17.5578 0.00085 -0.000773 -0.000419 +P 0.00144 2.92293 2.92293 -0.000718 0.000566 0.000566 +P 2.92293 0.00144 2.92293 0.000566 -0.000718 0.000566 +P 2.92293 2.92293 0.00144 0.000566 0.000566 -0.000718 +P 17.55071 17.55071 11.71038 0.00053 0.00053 -0.001511 +P 17.55071 11.71038 17.55071 0.00053 -0.001511 0.00053 +P 11.71038 17.55071 17.55071 -0.001511 0.00053 0.00053 +P 0.00164 0.00164 5.84718 -0.000217 -0.000217 0.002305 +P 0.00164 5.84718 0.00164 -0.000217 0.002305 -0.000217 +P 5.84718 0.00164 0.00164 0.002305 -0.000217 -0.000217 +P 17.55992 17.55992 17.55992 -0.000441 -0.000441 -0.000441 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21029754 stress="-6.02503 0.11081 0.11081 0.11081 -6.02503 0.11081 0.11081 0.11081 -6.02503" pbc="T T T" +In 10.16893 10.16893 10.16893 0.006312 0.006312 0.006312 +In 10.5335 7.26616 7.26616 -0.007431 -0.000253 -0.000253 +In 7.26616 10.5335 7.26616 -0.000253 -0.007431 -0.000253 +In 7.26616 7.26616 10.5335 -0.000253 -0.000253 -0.007431 +In 13.22397 10.27444 7.31461 0.001769 0.001181 -0.001562 +In 13.22397 7.31461 10.27444 0.001769 -0.001562 0.001181 +In 10.27444 13.22397 7.31461 0.001181 0.001769 -0.001562 +In 10.27444 7.31461 13.22397 0.001181 -0.001562 0.001769 +In 7.31461 13.22397 10.27444 -0.001562 0.001769 0.001181 +In 7.31461 10.27444 13.22397 -0.001562 0.001181 0.001769 +In 10.26186 10.26186 4.42573 0.001109 0.001109 -0.001954 +In 10.26186 4.42573 10.26186 0.001109 -0.001954 0.001109 +In 4.42573 10.26186 10.26186 -0.001954 0.001109 0.001109 +In 7.2956 7.2956 4.35094 0.000451 0.000451 -0.003141 +In 7.2956 4.35094 7.2956 0.000451 -0.003141 0.000451 +In 4.35094 7.2956 7.2956 -0.003141 0.000451 0.000451 +In 13.1524 13.1524 10.25541 -0.000336 -0.000336 0.00087 +In 13.1524 10.25541 13.1524 -0.000336 0.00087 -0.000336 +In 10.25541 13.1524 13.1524 0.00087 -0.000336 -0.000336 +In 13.22069 7.32795 4.35053 0.003316 0.003709 -0.001718 +In 13.22069 4.35053 7.32795 0.003316 -0.001718 0.003709 +In 7.32795 13.22069 4.35053 0.003709 0.003316 -0.001718 +In 4.35053 13.22069 7.32795 -0.001718 0.003316 0.003709 +In 7.32795 4.35053 13.22069 0.003709 -0.001718 0.003316 +In 4.35053 7.32795 13.22069 -0.001718 0.003709 0.003316 +In 10.22609 4.35695 4.35695 -0.003572 -0.003558 -0.003558 +In 4.35695 10.22609 4.35695 -0.003558 -0.003572 -0.003558 +In 4.35695 4.35695 10.22609 -0.003558 -0.003558 -0.003572 +In 16.11195 10.24938 10.24938 -0.001363 0.000444 0.000444 +In 10.24938 16.11195 10.24938 0.000444 -0.001363 0.000444 +In 10.24938 10.24938 16.11195 0.000444 0.000444 -0.001363 +In 16.10998 7.31691 7.31691 -0.000567 0.000125 0.000125 +In 13.18201 13.18201 4.38961 -0.001099 -0.001099 0.002019 +In 13.18201 4.38961 13.18201 -0.001099 0.002019 -0.001099 +In 7.31691 16.10998 7.31691 0.000125 -0.000567 0.000125 +In 7.31691 7.31691 16.10998 0.000125 0.000125 -0.000567 +In 4.38961 13.18201 13.18201 0.002019 -0.001099 -0.001099 +In 10.24936 7.31832 1.46316 -3.0e-6 -0.000221 0.001065 +In 7.31832 10.24936 1.46316 -0.000221 -3.0e-6 0.001065 +In 10.24936 1.46316 7.31832 -3.0e-6 0.001065 -0.000221 +In 7.31832 1.46316 10.24936 -0.000221 0.001065 -3.0e-6 +In 1.46316 10.24936 7.31832 0.001065 -3.0e-6 -0.000221 +In 1.46316 7.31832 10.24936 0.001065 -0.000221 -3.0e-6 +In 4.39478 4.39478 4.39478 -0.004402 -0.004402 -0.004402 +In 16.10993 13.18617 7.31899 -0.001305 -0.00107 0.001939 +In 13.18617 16.10993 7.31899 -0.00107 -0.001305 0.001939 +In 16.10993 7.31899 13.18617 -0.001305 0.001939 -0.00107 +In 13.18617 7.31899 16.10993 -0.00107 0.001939 -0.001305 +In 7.31899 16.10993 13.18617 0.001939 -0.001305 -0.00107 +In 7.31899 13.18617 16.10993 0.001939 -0.00107 -0.001305 +In 16.10994 10.25076 4.38679 -0.001172 -0.000554 0.001145 +In 16.10994 4.38679 10.25076 -0.001172 0.001145 -0.000554 +In 10.25076 16.10994 4.38679 -0.000554 -0.001172 0.001145 +In 10.25076 4.38679 16.10994 -0.000554 0.001145 -0.001172 +In 4.38679 16.10994 10.25076 0.001145 -0.001172 -0.000554 +In 4.38679 10.25076 16.10994 0.001145 -0.000554 -0.001172 +In 13.17066 10.2487 1.47342 0.000153 -0.000301 0.000718 +In 10.2487 13.17066 1.47342 -0.000301 0.000153 0.000718 +In 13.17066 1.47342 10.2487 0.000153 0.000718 -0.000301 +In 10.2487 1.47342 13.17066 -0.000301 0.000718 0.000153 +In 1.47342 13.17066 10.2487 0.000718 0.000153 -0.000301 +In 1.47342 10.2487 13.17066 0.000718 -0.000301 0.000153 +In 7.31237 4.37786 1.45651 0.000638 -0.000861 0.000386 +In 7.31237 1.45651 4.37786 0.000638 0.000386 -0.000861 +In 4.37786 7.31237 1.45651 -0.000861 0.000638 0.000386 +In 4.37786 1.45651 7.31237 -0.000861 0.000386 0.000638 +In 1.45651 7.31237 4.37786 0.000386 0.000638 -0.000861 +In 1.45651 4.37786 7.31237 0.000386 -0.000861 0.000638 +In 16.09496 13.17119 13.17119 0.000238 -6.3e-5 -6.3e-5 +In 13.17119 16.09496 13.17119 -6.3e-5 0.000238 -6.3e-5 +In 13.17119 13.17119 16.09496 -6.3e-5 -6.3e-5 0.000238 +In 16.10683 4.38684 4.38684 -0.00081 -9.0e-5 -9.0e-5 +In 4.38684 16.10683 4.38684 -9.0e-5 -0.00081 -9.0e-5 +In 4.38684 4.38684 16.10683 -9.0e-5 -9.0e-5 -0.00081 +In 13.17497 4.38562 1.45699 0.000115 -7.0e-6 0.000389 +In 13.17497 1.45699 4.38562 0.000115 0.000389 -7.0e-6 +In 4.38562 13.17497 1.45699 -7.0e-6 0.000115 0.000389 +In 1.45699 13.17497 4.38562 0.000389 0.000115 -7.0e-6 +In 4.38562 1.45699 13.17497 -7.0e-6 0.000389 0.000115 +In 1.45699 4.38562 13.17497 0.000389 -7.0e-6 0.000115 +In 16.08754 16.08754 10.24816 0.000603 0.000603 8.8e-5 +In 16.08754 10.24816 16.08754 0.000603 8.8e-5 0.000603 +In 10.24816 16.08754 16.08754 8.8e-5 0.000603 0.000603 +In 16.11004 7.32059 1.45252 -0.002312 -0.000776 -0.00018 +In 16.11004 1.45252 7.32059 -0.002312 -0.00018 -0.000776 +In 7.32059 16.11004 1.45252 -0.000776 -0.002312 -0.00018 +In 1.45252 16.11004 7.32059 -0.00018 -0.002312 -0.000776 +In 7.32059 1.45252 16.11004 -0.000776 -0.00018 -0.002312 +In 1.45252 7.32059 16.11004 -0.00018 -0.000776 -0.002312 +In 10.24965 1.45121 1.45121 0.001556 0.001165 0.001165 +In 1.45121 10.24965 1.45121 0.001165 0.001556 0.001165 +In 1.45121 1.45121 10.24965 0.001165 0.001165 0.001556 +In 16.1001 16.1001 4.38579 -0.00063 -0.00063 0.00135 +In 16.1001 4.38579 16.1001 -0.00063 0.00135 -0.00063 +In 16.09538 13.17242 1.45898 -0.000346 -0.000171 -0.000343 +In 13.17242 16.09538 1.45898 -0.000171 -0.000346 -0.000343 +In 4.38579 16.1001 16.1001 0.00135 -0.00063 -0.00063 +In 16.09538 1.45898 13.17242 -0.000346 -0.000343 -0.000171 +In 13.17242 1.45898 16.09538 -0.000171 -0.000343 -0.000346 +In 1.45898 16.09538 13.17242 -0.000343 -0.000346 -0.000171 +In 1.45898 13.17242 16.09538 -0.000343 -0.000171 -0.000346 +In 4.38654 1.46447 1.46447 -7.1e-5 -0.000577 -0.000577 +In 1.46447 4.38654 1.46447 -0.000577 -7.1e-5 -0.000577 +In 1.46447 1.46447 4.38654 -0.000577 -0.000577 -7.1e-5 +In 16.09736 16.09736 16.09736 -0.000965 -0.000965 -0.000965 +In 16.09788 1.46105 1.46105 -0.000597 -0.000144 -0.000144 +In 1.46105 16.09788 1.46105 -0.000144 -0.000597 -0.000144 +In 1.46105 1.46105 16.09788 -0.000144 -0.000144 -0.000597 +P 8.00002 8.00002 8.00002 -0.009151 -0.009151 -0.009151 +P 11.79217 8.79357 8.79357 0.002173 0.005071 0.005071 +P 8.79357 11.79217 8.79357 0.005071 0.002173 0.005071 +P 8.79357 8.79357 11.79217 0.005071 0.005071 0.002173 +P 8.72399 8.72399 5.89155 -0.003703 -0.003703 0.003565 +P 8.72399 5.89155 8.72399 -0.003703 0.003565 -0.003703 +P 5.89155 8.72399 8.72399 0.003565 -0.003703 -0.003703 +P 11.6564 11.6564 11.6564 0.002867 0.002867 0.002867 +P 11.72592 11.72592 5.87564 -0.000484 -0.000484 0.001442 +P 11.72592 5.87564 11.72592 -0.000484 0.001442 -0.000484 +P 5.87564 11.72592 11.72592 0.001442 -0.000484 -0.000484 +P 11.80684 5.76299 5.76299 -0.000763 0.001078 0.001078 +P 5.76299 11.80684 5.76299 0.001078 -0.000763 0.001078 +P 5.76299 5.76299 11.80684 0.001078 0.001078 -0.000763 +P 5.8568 5.8568 5.8568 -0.002082 -0.002082 -0.002082 +P 14.6576 11.72767 8.79416 0.000814 -0.002169 -0.001878 +P 14.6576 8.79416 11.72767 0.000814 -0.001878 -0.002169 +P 11.72767 14.6576 8.79416 -0.002169 0.000814 -0.001878 +P 11.72767 8.79416 14.6576 -0.002169 -0.001878 0.000814 +P 8.79416 14.6576 11.72767 -0.001878 0.000814 -0.002169 +P 8.79416 11.72767 14.6576 -0.001878 -0.002169 0.000814 +P 14.65088 8.78243 5.85 -0.000819 -0.000187 0.001082 +P 14.65088 5.85 8.78243 -0.000819 0.001082 -0.000187 +P 8.78243 14.65088 5.85 -0.000187 -0.000819 0.001082 +P 5.85 14.65088 8.78243 0.001082 -0.000819 -0.000187 +P 8.78243 5.85 14.65088 -0.000187 0.001082 -0.000819 +P 5.85 8.78243 14.65088 0.001082 -0.000187 -0.000819 +P 11.69991 8.78257 2.94294 0.000217 -0.000779 0.001544 +P 8.78257 11.69991 2.94294 -0.000779 0.000217 0.001544 +P 11.69991 2.94294 8.78257 0.000217 0.001544 -0.000779 +P 8.78257 2.94294 11.69991 -0.000779 0.001544 0.000217 +P 2.94294 11.69991 8.78257 0.001544 0.000217 -0.000779 +P 2.94294 8.78257 11.69991 0.001544 -0.000779 0.000217 +P 8.78161 5.84461 2.91 0.000461 -0.001192 -0.000775 +P 8.78161 2.91 5.84461 0.000461 -0.000775 -0.001192 +P 5.84461 8.78161 2.91 -0.001192 0.000461 -0.000775 +P 5.84461 2.91 8.78161 -0.001192 -0.000775 0.000461 +P 2.91 8.78161 5.84461 -0.000775 0.000461 -0.001192 +P 2.91 5.84461 8.78161 -0.000775 -0.001192 0.000461 +P 14.62227 14.62227 11.70713 0.001577 0.001577 -0.000307 +P 14.62227 11.70713 14.62227 0.001577 -0.000307 0.001577 +P 11.70713 14.62227 14.62227 -0.000307 0.001577 0.001577 +P 0.00597 8.78286 8.78286 0.001998 0.000545 0.000545 +P 14.64186 14.64186 5.85675 -9.6e-5 -9.6e-5 0.000862 +P 14.64186 5.85675 14.64186 -9.6e-5 0.000862 -9.6e-5 +P 8.78286 0.00597 8.78286 0.000545 0.001998 0.000545 +P 8.78286 8.78286 0.00597 0.000545 0.000545 0.001998 +P 5.85675 14.64186 14.64186 0.000862 -9.6e-5 -9.6e-5 +P 14.638 11.71055 2.93129 -0.000679 3.0e-6 0.00163 +P 11.71055 14.638 2.93129 3.0e-6 -0.000679 0.00163 +P 14.638 2.93129 11.71055 -0.000679 0.00163 3.0e-6 +P 11.71055 2.93129 14.638 3.0e-6 0.00163 -0.000679 +P 2.93129 14.638 11.71055 0.00163 -0.000679 3.0e-6 +P 14.6574 5.84396 2.90489 -0.000565 0.001574 0.000754 +P 2.93129 11.71055 14.638 0.00163 3.0e-6 -0.000679 +P 14.6574 2.90489 5.84396 -0.000565 0.000754 0.001574 +P 5.84396 14.6574 2.90489 0.001574 -0.000565 0.000754 +P 2.90489 14.6574 5.84396 0.000754 -0.000565 0.001574 +P 5.84396 2.90489 14.6574 0.001574 0.000754 -0.000565 +P 2.90489 5.84396 14.6574 0.000754 0.001574 -0.000565 +P 11.71507 2.91219 2.91219 -0.001472 0.000212 0.000212 +P 2.91219 11.71507 2.91219 0.000212 -0.001472 0.000212 +P 2.91219 2.91219 11.71507 0.000212 0.000212 -0.001472 +P 5.84878 2.92695 2.92695 0.000359 0.000273 0.000273 +P 2.92695 5.84878 2.92695 0.000273 0.000359 0.000273 +P 2.92695 2.92695 5.84878 0.000273 0.000273 0.000359 +P 0.00946 11.7122 11.7122 0.002449 -0.000878 -0.000878 +P 11.7122 0.00946 11.7122 -0.000878 0.002449 -0.000878 +P 11.7122 11.7122 0.00946 -0.000878 -0.000878 0.002449 +P 0.00332 11.71374 5.8573 0.001369 -0.000557 0.000639 +P 0.00332 5.8573 11.71374 0.001369 0.000639 -0.000557 +P 11.71374 0.00332 5.8573 -0.000557 0.001369 0.000639 +P 11.71374 5.8573 0.00332 -0.000557 0.000639 0.001369 +P 5.8573 0.00332 11.71374 0.000639 0.001369 -0.000557 +P 0.00252 5.85148 5.85148 0.00119 2.0e-6 2.0e-6 +P 5.8573 11.71374 0.00332 0.000639 -0.000557 0.001369 +P 5.85148 0.00252 5.85148 2.0e-6 0.00119 2.0e-6 +P 5.85148 5.85148 0.00252 2.0e-6 2.0e-6 0.00119 +P 0.00855 14.63775 8.78794 0.000899 -0.00098 5.2e-5 +P 14.63775 0.00855 8.78794 -0.00098 0.000899 5.2e-5 +P 0.00855 8.78794 14.63775 0.000899 5.2e-5 -0.00098 +P 14.63775 8.78794 0.00855 -0.00098 5.2e-5 0.000899 +P 8.78794 0.00855 14.63775 5.2e-5 0.000899 -0.00098 +P 8.78794 14.63775 0.00855 5.2e-5 -0.00098 0.000899 +P 0.00099 8.78388 2.92121 -0.000114 -0.000696 0.000726 +P 0.00099 2.92121 8.78388 -0.000114 0.000726 -0.000696 +P 8.78388 0.00099 2.92121 -0.000696 -0.000114 0.000726 +P 2.92121 0.00099 8.78388 0.000726 -0.000114 -0.000696 +P 8.78388 2.92121 0.00099 -0.000696 0.000726 -0.000114 +P 2.92121 8.78388 0.00099 0.000726 -0.000696 -0.000114 +P 17.55751 14.63325 14.63325 0.000178 -0.000377 -0.000377 +P 14.63325 17.55751 14.63325 -0.000377 0.000178 -0.000377 +P 14.63325 14.63325 17.55751 -0.000377 -0.000377 0.000178 +P 17.55769 14.6353 2.92172 -0.000258 -0.000242 0.000551 +P 14.6353 17.55769 2.92172 -0.000242 -0.000258 0.000551 +P 17.55769 2.92172 14.6353 -0.000258 0.000551 -0.000242 +P 14.6353 2.92172 17.55769 -0.000242 0.000551 -0.000258 +P 2.92172 17.55769 14.6353 0.000551 -0.000258 -0.000242 +P 2.92172 14.6353 17.55769 0.000551 -0.000242 -0.000258 +P 0.00133 2.92291 2.92291 -0.00108 0.000186 0.000186 +P 2.92291 0.00133 2.92291 0.000186 -0.00108 0.000186 +P 2.92291 2.92291 0.00133 0.000186 0.000186 -0.00108 +P 17.55075 17.55075 11.71031 0.000712 0.000712 -0.000742 +P 17.55075 11.71031 17.55075 0.000712 -0.000742 0.000712 +P 11.71031 17.55075 17.55075 -0.000742 0.000712 0.000712 +P 0.00155 0.00155 5.84741 -0.000591 -0.000591 0.001998 +P 0.00155 5.84741 0.00155 -0.000591 0.001998 -0.000591 +P 5.84741 0.00155 0.00155 0.001998 -0.000591 -0.000591 +P 17.55983 17.55983 17.55983 -0.000473 -0.000473 -0.000473 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21035207 stress="-6.02288 0.10473 0.10473 0.10473 -6.02288 0.10473 0.10473 0.10473 -6.02288" pbc="T T T" +In 10.16962 10.16962 10.16962 0.009706 0.009706 0.009706 +In 10.53324 7.26632 7.26632 -0.007303 0.003141 0.003141 +In 7.26632 10.53324 7.26632 0.003141 -0.007303 0.003141 +In 7.26632 7.26632 10.53324 0.003141 0.003141 -0.007303 +In 13.2236 10.27409 7.31466 0.001835 0.001277 -0.001851 +In 13.2236 7.31466 10.27409 0.001835 -0.001851 0.001277 +In 10.27409 13.2236 7.31466 0.001277 0.001835 -0.001851 +In 10.27409 7.31466 13.2236 0.001277 -0.001851 0.001835 +In 7.31466 13.2236 10.27409 -0.001851 0.001835 0.001277 +In 7.31466 10.27409 13.2236 -0.001851 0.001277 0.001835 +In 10.26167 10.26167 4.42588 0.001562 0.001562 -0.001144 +In 10.26167 4.42588 10.26167 0.001562 -0.001144 0.001562 +In 4.42588 10.26167 10.26167 -0.001144 0.001562 0.001562 +In 7.29505 7.29505 4.35056 0.002571 0.002571 -0.001982 +In 7.29505 4.35056 7.29505 0.002571 -0.001982 0.002571 +In 4.35056 7.29505 7.29505 -0.001982 0.002571 0.002571 +In 13.15275 13.15275 10.25507 -0.001364 -0.001364 0.001229 +In 13.15275 10.25507 13.15275 -0.001364 0.001229 -0.001364 +In 10.25507 13.15275 13.15275 0.001229 -0.001364 -0.001364 +In 13.22038 7.32794 4.35095 0.00387 0.004235 -0.001474 +In 13.22038 4.35095 7.32794 0.00387 -0.001474 0.004235 +In 7.32794 13.22038 4.35095 0.004235 0.00387 -0.001474 +In 4.35095 13.22038 7.32794 -0.001474 0.00387 0.004235 +In 7.32794 4.35095 13.22038 0.004235 -0.001474 0.00387 +In 4.35095 7.32794 13.22038 -0.001474 0.004235 0.00387 +In 10.22624 4.35702 4.35702 -0.003627 -0.003779 -0.003779 +In 4.35702 10.22624 4.35702 -0.003779 -0.003627 -0.003779 +In 4.35702 4.35702 10.22624 -0.003779 -0.003779 -0.003627 +In 16.11199 10.2494 10.2494 -0.000893 0.000651 0.000651 +In 10.2494 16.11199 10.2494 0.000651 -0.000893 0.000651 +In 10.2494 10.2494 16.11199 0.000651 0.000651 -0.000893 +In 16.11017 7.31702 7.31702 -0.000208 0.000189 0.000189 +In 13.18194 13.18194 4.3899 -0.001536 -0.001536 0.002878 +In 13.18194 4.3899 13.18194 -0.001536 0.002878 -0.001536 +In 7.31702 16.11017 7.31702 0.000189 -0.000208 0.000189 +In 7.31702 7.31702 16.11017 0.000189 0.000189 -0.000208 +In 4.3899 13.18194 13.18194 0.002878 -0.001536 -0.001536 +In 10.24942 7.31843 1.4633 0.000277 -0.000217 0.002471 +In 7.31843 10.24942 1.4633 -0.000217 0.000277 0.002471 +In 10.24942 1.4633 7.31843 0.000277 0.002471 -0.000217 +In 7.31843 1.4633 10.24942 -0.000217 0.002471 0.000277 +In 1.4633 10.24942 7.31843 0.002471 0.000277 -0.000217 +In 1.4633 7.31843 10.24942 0.002471 -0.000217 0.000277 +In 4.39463 4.39463 4.39463 -0.005263 -0.005263 -0.005263 +In 16.10982 13.186 7.3191 -0.001022 -0.001485 0.002477 +In 13.186 16.10982 7.3191 -0.001485 -0.001022 0.002477 +In 16.10982 7.3191 13.186 -0.001022 0.002477 -0.001485 +In 13.186 7.3191 16.10982 -0.001485 0.002477 -0.001022 +In 7.3191 16.10982 13.186 0.002477 -0.001022 -0.001485 +In 7.3191 13.186 16.10982 0.002477 -0.001485 -0.001022 +In 16.10996 10.25084 4.38688 -0.001475 -0.001305 0.001998 +In 16.10996 4.38688 10.25084 -0.001475 0.001998 -0.001305 +In 10.25084 16.10996 4.38688 -0.001305 -0.001475 0.001998 +In 10.25084 4.38688 16.10996 -0.001305 0.001998 -0.001475 +In 4.38688 16.10996 10.25084 0.001998 -0.001475 -0.001305 +In 4.38688 10.25084 16.10996 0.001998 -0.001305 -0.001475 +In 13.17061 10.24864 1.4737 0.000347 4.1e-5 0.000801 +In 10.24864 13.17061 1.4737 4.1e-5 0.000347 0.000801 +In 13.17061 1.4737 10.24864 0.000347 0.000801 4.1e-5 +In 10.24864 1.4737 13.17061 4.1e-5 0.000801 0.000347 +In 1.4737 13.17061 10.24864 0.000801 0.000347 4.1e-5 +In 1.4737 10.24864 13.17061 0.000801 4.1e-5 0.000347 +In 7.31245 4.37787 1.45657 0.000114 -0.001032 0.000154 +In 7.31245 1.45657 4.37787 0.000114 0.000154 -0.001032 +In 4.37787 7.31245 1.45657 -0.001032 0.000114 0.000154 +In 4.37787 1.45657 7.31245 -0.001032 0.000154 0.000114 +In 1.45657 7.31245 4.37787 0.000154 0.000114 -0.001032 +In 1.45657 4.37787 7.31245 0.000154 -0.001032 0.000114 +In 16.09502 13.1711 13.1711 0.000251 -0.000389 -0.000389 +In 13.1711 16.09502 13.1711 -0.000389 0.000251 -0.000389 +In 13.1711 13.1711 16.09502 -0.000389 -0.000389 0.000251 +In 16.10668 4.3868 4.3868 -0.001652 0.000273 0.000273 +In 4.3868 16.10668 4.3868 0.000273 -0.001652 0.000273 +In 4.3868 4.3868 16.10668 0.000273 0.000273 -0.001652 +In 13.17509 4.38568 1.45695 -0.000385 0.000169 0.001116 +In 13.17509 1.45695 4.38568 -0.000385 0.001116 0.000169 +In 4.38568 13.17509 1.45695 0.000169 -0.000385 0.001116 +In 1.45695 13.17509 4.38568 0.001116 -0.000385 0.000169 +In 4.38568 1.45695 13.17509 0.000169 0.001116 -0.000385 +In 1.45695 4.38568 13.17509 0.001116 0.000169 -0.000385 +In 16.08755 16.08755 10.24819 0.000946 0.000946 -0.000113 +In 16.08755 10.24819 16.08755 0.000946 -0.000113 0.000946 +In 10.24819 16.08755 16.08755 -0.000113 0.000946 0.000946 +In 16.10979 7.32059 1.45264 -0.002692 -0.000397 -0.000141 +In 16.10979 1.45264 7.32059 -0.002692 -0.000141 -0.000397 +In 7.32059 16.10979 1.45264 -0.000397 -0.002692 -0.000141 +In 1.45264 16.10979 7.32059 -0.000141 -0.002692 -0.000397 +In 7.32059 1.45264 16.10979 -0.000397 -0.000141 -0.002692 +In 1.45264 7.32059 16.10979 -0.000141 -0.000397 -0.002692 +In 10.24957 1.45124 1.45124 0.001318 0.001237 0.001237 +In 1.45124 10.24957 1.45124 0.001237 0.001318 0.001237 +In 1.45124 1.45124 10.24957 0.001237 0.001237 0.001318 +In 16.1 16.1 4.38585 -0.000458 -0.000458 0.001947 +In 16.1 4.38585 16.1 -0.000458 0.001947 -0.000458 +In 16.0953 13.17237 1.45901 -0.000511 -0.000775 -0.000298 +In 13.17237 16.0953 1.45901 -0.000775 -0.000511 -0.000298 +In 4.38585 16.1 16.1 0.001947 -0.000458 -0.000458 +In 16.0953 1.45901 13.17237 -0.000511 -0.000298 -0.000775 +In 13.17237 1.45901 16.0953 -0.000775 -0.000298 -0.000511 +In 1.45901 16.0953 13.17237 -0.000298 -0.000511 -0.000775 +In 1.45901 13.17237 16.0953 -0.000298 -0.000775 -0.000511 +In 4.38649 1.46431 1.46431 0.000561 -0.000854 -0.000854 +In 1.46431 4.38649 1.46431 -0.000854 0.000561 -0.000854 +In 1.46431 1.46431 4.38649 -0.000854 -0.000854 0.000561 +In 16.0973 16.0973 16.0973 -0.001289 -0.001289 -0.001289 +In 16.09782 1.46099 1.46099 -0.000921 -0.000202 -0.000202 +In 1.46099 16.09782 1.46099 -0.000202 -0.000921 -0.000202 +In 1.46099 1.46099 16.09782 -0.000202 -0.000202 -0.000921 +P 7.99958 7.99958 7.99958 -0.008377 -0.008377 -0.008377 +P 11.79195 8.79421 8.79421 0.000653 -0.000484 -0.000484 +P 8.79421 11.79195 8.79421 -0.000484 0.000653 -0.000484 +P 8.79421 8.79421 11.79195 -0.000484 -0.000484 0.000653 +P 8.72384 8.72384 5.89131 -0.0058 -0.0058 0.00204 +P 8.72384 5.89131 8.72384 -0.0058 0.00204 -0.0058 +P 5.89131 8.72384 8.72384 0.00204 -0.0058 -0.0058 +P 11.6569 11.6569 11.6569 0.003636 0.003636 0.003636 +P 11.72573 11.72573 5.87585 -0.000287 -0.000287 0.000175 +P 11.72573 5.87585 11.72573 -0.000287 0.000175 -0.000287 +P 5.87585 11.72573 11.72573 0.000175 -0.000287 -0.000287 +P 11.80661 5.76318 5.76318 -0.00151 0.001086 0.001086 +P 5.76318 11.80661 5.76318 0.001086 -0.00151 0.001086 +P 5.76318 5.76318 11.80661 0.001086 0.001086 -0.00151 +P 5.85661 5.85661 5.85661 -0.00259 -0.00259 -0.00259 +P 14.65742 11.72727 8.794 0.001695 -0.0005 -0.001416 +P 14.65742 8.794 11.72727 0.001695 -0.001416 -0.0005 +P 11.72727 14.65742 8.794 -0.0005 0.001695 -0.001416 +P 11.72727 8.794 14.65742 -0.0005 -0.001416 0.001695 +P 8.794 14.65742 11.72727 -0.001416 0.001695 -0.0005 +P 8.794 11.72727 14.65742 -0.001416 -0.0005 0.001695 +P 14.65075 8.78235 5.85014 0.000509 0.000461 0.000921 +P 14.65075 5.85014 8.78235 0.000509 0.000921 0.000461 +P 8.78235 14.65075 5.85014 0.000461 0.000509 0.000921 +P 5.85014 14.65075 8.78235 0.000921 0.000509 0.000461 +P 8.78235 5.85014 14.65075 0.000461 0.000921 0.000509 +P 5.85014 8.78235 14.65075 0.000921 0.000461 0.000509 +P 11.69991 8.78261 2.94331 -0.000236 -0.001194 0.000169 +P 8.78261 11.69991 2.94331 -0.001194 -0.000236 0.000169 +P 11.69991 2.94331 8.78261 -0.000236 0.000169 -0.001194 +P 8.78261 2.94331 11.69991 -0.001194 0.000169 -0.000236 +P 2.94331 11.69991 8.78261 0.000169 -0.000236 -0.001194 +P 2.94331 8.78261 11.69991 0.000169 -0.001194 -0.000236 +P 8.78167 5.84449 2.91014 0.000844 -0.000722 -0.002417 +P 8.78167 2.91014 5.84449 0.000844 -0.002417 -0.000722 +P 5.84449 8.78167 2.91014 -0.000722 0.000844 -0.002417 +P 5.84449 2.91014 8.78167 -0.000722 -0.002417 0.000844 +P 2.91014 8.78167 5.84449 -0.002417 0.000844 -0.000722 +P 2.91014 5.84449 8.78167 -0.002417 -0.000722 0.000844 +P 14.62234 14.62234 11.70716 0.001821 0.001821 -0.000304 +P 14.62234 11.70716 14.62234 0.001821 -0.000304 0.001821 +P 11.70716 14.62234 14.62234 -0.000304 0.001821 0.001821 +P 0.00619 8.78293 8.78293 0.001464 0.00072 0.00072 +P 14.64183 14.64183 5.85692 -0.000129 -0.000129 0.00082 +P 14.64183 5.85692 14.64183 -0.000129 0.00082 -0.000129 +P 8.78293 0.00619 8.78293 0.00072 0.001464 0.00072 +P 8.78293 8.78293 0.00619 0.00072 0.00072 0.001464 +P 5.85692 14.64183 14.64183 0.00082 -0.000129 -0.000129 +P 14.63797 11.71058 2.9315 -0.000864 0.000193 0.001108 +P 11.71058 14.63797 2.9315 0.000193 -0.000864 0.001108 +P 14.63797 2.9315 11.71058 -0.000864 0.001108 0.000193 +P 11.71058 2.9315 14.63797 0.000193 0.001108 -0.000864 +P 2.9315 14.63797 11.71058 0.001108 -0.000864 0.000193 +P 14.65713 5.84417 2.90515 -0.000128 0.00046 0.000172 +P 2.9315 11.71058 14.63797 0.001108 0.000193 -0.000864 +P 14.65713 2.90515 5.84417 -0.000128 0.000172 0.00046 +P 5.84417 14.65713 2.90515 0.00046 -0.000128 0.000172 +P 2.90515 14.65713 5.84417 0.000172 -0.000128 0.00046 +P 5.84417 2.90515 14.65713 0.00046 0.000172 -0.000128 +P 2.90515 5.84417 14.65713 0.000172 0.00046 -0.000128 +P 11.71504 2.91222 2.91222 -0.000315 7.4e-5 7.4e-5 +P 2.91222 11.71504 2.91222 7.4e-5 -0.000315 7.4e-5 +P 2.91222 2.91222 11.71504 7.4e-5 7.4e-5 -0.000315 +P 5.84873 2.92694 2.92694 0.000555 -0.000607 -0.000607 +P 2.92694 5.84873 2.92694 -0.000607 0.000555 -0.000607 +P 2.92694 2.92694 5.84873 -0.000607 -0.000607 0.000555 +P 0.00966 11.71219 11.71219 0.002336 -0.001218 -0.001218 +P 11.71219 0.00966 11.71219 -0.001218 0.002336 -0.001218 +P 11.71219 11.71219 0.00966 -0.001218 -0.001218 0.002336 +P 0.00339 11.71372 5.85738 0.001326 -0.000322 0.000757 +P 0.00339 5.85738 11.71372 0.001326 0.000757 -0.000322 +P 11.71372 0.00339 5.85738 -0.000322 0.001326 0.000757 +P 11.71372 5.85738 0.00339 -0.000322 0.000757 0.001326 +P 5.85738 0.00339 11.71372 0.000757 0.001326 -0.000322 +P 0.00254 5.85147 5.85147 0.001223 3.0e-5 3.0e-5 +P 5.85738 11.71372 0.00339 0.000757 -0.000322 0.001326 +P 5.85147 0.00254 5.85147 3.0e-5 0.001223 3.0e-5 +P 5.85147 5.85147 0.00254 3.0e-5 3.0e-5 0.001223 +P 0.00858 14.63762 8.78804 0.000611 -0.000886 -0.000402 +P 14.63762 0.00858 8.78804 -0.000886 0.000611 -0.000402 +P 0.00858 8.78804 14.63762 0.000611 -0.000402 -0.000886 +P 14.63762 8.78804 0.00858 -0.000886 -0.000402 0.000611 +P 8.78804 0.00858 14.63762 -0.000402 0.000611 -0.000886 +P 8.78804 14.63762 0.00858 -0.000402 -0.000886 0.000611 +P 0.00094 8.78385 2.92127 -0.00035 -0.000523 0.000394 +P 0.00094 2.92127 8.78385 -0.00035 0.000394 -0.000523 +P 8.78385 0.00094 2.92127 -0.000523 -0.00035 0.000394 +P 2.92127 0.00094 8.78385 0.000394 -0.00035 -0.000523 +P 8.78385 2.92127 0.00094 -0.000523 0.000394 -0.00035 +P 2.92127 8.78385 0.00094 0.000394 -0.000523 -0.00035 +P 17.55749 14.63315 14.63315 0.000174 0.000167 0.000167 +P 14.63315 17.55749 14.63315 0.000167 0.000174 0.000167 +P 14.63315 14.63315 17.55749 0.000167 0.000167 0.000174 +P 17.55762 14.63526 2.92174 -0.000144 0.000121 0.000358 +P 14.63526 17.55762 2.92174 0.000121 -0.000144 0.000358 +P 17.55762 2.92174 14.63526 -0.000144 0.000358 0.000121 +P 14.63526 2.92174 17.55762 0.000121 0.000358 -0.000144 +P 2.92174 17.55762 14.63526 0.000358 -0.000144 0.000121 +P 2.92174 14.63526 17.55762 0.000358 0.000121 -0.000144 +P 0.00125 2.9229 2.9229 -0.001325 -7.3e-5 -7.3e-5 +P 2.9229 0.00125 2.9229 -7.3e-5 -0.001325 -7.3e-5 +P 2.9229 2.9229 0.00125 -7.3e-5 -7.3e-5 -0.001325 +P 17.55078 17.55078 11.71025 0.000841 0.000841 -0.000229 +P 17.55078 11.71025 17.55078 0.000841 -0.000229 0.000841 +P 11.71025 17.55078 17.55078 -0.000229 0.000841 0.000841 +P 0.00148 0.00148 5.84757 -0.000838 -0.000838 0.001763 +P 0.00148 5.84757 0.00148 -0.000838 0.001763 -0.000838 +P 5.84757 0.00148 0.00148 0.001763 -0.000838 -0.000838 +P 17.55978 17.55978 17.55978 -0.000491 -0.000491 -0.000491 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89179471 stress="-6.45143 0.0 0.0 0.0 -6.45143 0.0 0.0 0.0 -6.45143" pbc="T T T" +In 10.30323 10.30323 10.30323 -0.040335 -0.040335 -0.040335 +In 10.30323 7.25804 7.25804 -0.040335 0.040335 0.040335 +In 7.25804 10.30323 7.25804 0.040335 -0.040335 0.040335 +In 7.25804 7.25804 10.30323 0.040335 0.040335 -0.040335 +In 13.20815 10.2585 7.30278 0.013377 0.006157 -0.006157 +In 13.20815 7.30278 10.2585 0.013377 -0.006157 0.006157 +In 10.2585 13.20815 7.30278 0.006157 0.013377 -0.006157 +In 10.2585 7.30278 13.20815 0.006157 -0.006157 0.013377 +In 7.30278 13.20815 10.2585 -0.006157 0.013377 0.006157 +In 7.30278 10.2585 13.20815 -0.006157 0.006157 0.013377 +In 10.2585 10.2585 4.35313 0.006157 0.006157 -0.013377 +In 10.2585 4.35313 10.2585 0.006157 -0.013377 0.006157 +In 4.35313 10.2585 10.2585 -0.013377 0.006157 0.006157 +In 7.30278 7.30278 4.35313 -0.006157 -0.006157 -0.013377 +In 7.30278 4.35313 7.30278 -0.006157 -0.013377 -0.006157 +In 4.35313 7.30278 7.30278 -0.013377 -0.006157 -0.006157 +In 13.19495 13.19495 10.23807 -0.006695 -0.006695 -0.002363 +In 13.19495 10.23807 13.19495 -0.006695 -0.002363 -0.006695 +In 10.23807 13.19495 13.19495 -0.002363 -0.006695 -0.006695 +In 13.19495 7.3232 4.36632 -0.006695 0.002363 0.006695 +In 13.19495 4.36632 7.3232 -0.006695 0.006695 0.002363 +In 7.3232 13.19495 4.36632 0.002363 -0.006695 0.006695 +In 4.36632 13.19495 7.3232 0.006695 -0.006695 0.002363 +In 7.3232 4.36632 13.19495 0.002363 0.006695 -0.006695 +In 4.36632 7.3232 13.19495 0.006695 0.002363 -0.006695 +In 10.23807 4.36632 4.36632 -0.002363 0.006695 0.006695 +In 4.36632 10.23807 4.36632 0.006695 -0.002363 0.006695 +In 4.36632 4.36632 10.23807 0.006695 0.006695 -0.002363 +In 16.10053 10.2459 10.2459 0.004222 -0.001046 -0.001046 +In 10.2459 16.10053 10.2459 -0.001046 0.004222 -0.001046 +In 10.2459 10.2459 16.10053 -0.001046 -0.001046 0.004222 +In 16.10053 7.31538 7.31538 0.004222 0.001046 0.001046 +In 13.17084 13.17084 4.39043 0.002049 0.002049 -0.002049 +In 13.17084 4.39043 13.17084 0.002049 -0.002049 0.002049 +In 7.31538 16.10053 7.31538 0.001046 0.004222 0.001046 +In 7.31538 7.31538 16.10053 0.001046 0.001046 0.004222 +In 4.39043 13.17084 13.17084 -0.002049 0.002049 0.002049 +In 10.2459 7.31538 1.46074 -0.001046 0.001046 -0.004222 +In 7.31538 10.2459 1.46074 0.001046 -0.001046 -0.004222 +In 10.2459 1.46074 7.31538 -0.001046 -0.004222 0.001046 +In 7.31538 1.46074 10.2459 0.001046 -0.004222 -0.001046 +In 1.46074 10.2459 7.31538 -0.004222 -0.001046 0.001046 +In 1.46074 7.31538 10.2459 -0.004222 0.001046 -0.001046 +In 4.39043 4.39043 4.39043 -0.002049 -0.002049 -0.002049 +In 16.10577 13.18217 7.31349 0.001072 -0.001244 -0.004522 +In 13.18217 16.10577 7.31349 -0.001244 0.001072 -0.004522 +In 16.10577 7.31349 13.18217 0.001072 -0.004522 -0.001244 +In 13.18217 7.31349 16.10577 -0.001244 -0.004522 0.001072 +In 7.31349 16.10577 13.18217 -0.004522 0.001072 -0.001244 +In 7.31349 13.18217 16.10577 -0.004522 -0.001244 0.001072 +In 16.10577 10.24778 4.3791 0.001072 0.004522 0.001244 +In 16.10577 4.3791 10.24778 0.001072 0.001244 0.004522 +In 10.24778 16.10577 4.3791 0.004522 0.001072 0.001244 +In 10.24778 4.3791 16.10577 0.004522 0.001244 0.001072 +In 4.3791 16.10577 10.24778 0.001244 0.001072 0.004522 +In 4.3791 10.24778 16.10577 0.001244 0.004522 0.001072 +In 13.18217 10.24778 1.4555 -0.001244 0.004522 -0.001072 +In 10.24778 13.18217 1.4555 0.004522 -0.001244 -0.001072 +In 13.18217 1.4555 10.24778 -0.001244 -0.001072 0.004522 +In 10.24778 1.4555 13.18217 0.004522 -0.001072 -0.001244 +In 1.4555 13.18217 10.24778 -0.001072 -0.001244 0.004522 +In 1.4555 10.24778 13.18217 -0.001072 0.004522 -0.001244 +In 7.31349 4.3791 1.4555 -0.004522 0.001244 -0.001072 +In 7.31349 1.4555 4.3791 -0.004522 -0.001072 0.001244 +In 4.3791 7.31349 1.4555 0.001244 -0.004522 -0.001072 +In 4.3791 1.4555 7.31349 0.001244 -0.001072 -0.004522 +In 1.4555 7.31349 4.3791 -0.001072 -0.004522 0.001244 +In 1.4555 4.3791 7.31349 -0.001072 0.001244 -0.004522 +In 16.10288 13.17383 13.17383 -0.00188 -0.002031 -0.002031 +In 13.17383 16.10288 13.17383 -0.002031 -0.00188 -0.002031 +In 13.17383 13.17383 16.10288 -0.002031 -0.002031 -0.00188 +In 16.10288 4.38744 4.38744 -0.00188 0.002031 0.002031 +In 4.38744 16.10288 4.38744 0.002031 -0.00188 0.002031 +In 4.38744 4.38744 16.10288 0.002031 0.002031 -0.00188 +In 13.17383 4.38744 1.45839 -0.002031 0.002031 0.00188 +In 13.17383 1.45839 4.38744 -0.002031 0.00188 0.002031 +In 4.38744 13.17383 1.45839 0.002031 -0.002031 0.00188 +In 1.45839 13.17383 4.38744 0.00188 -0.002031 0.002031 +In 4.38744 1.45839 13.17383 0.002031 0.00188 -0.002031 +In 1.45839 4.38744 13.17383 0.00188 0.002031 -0.002031 +In 16.10416 16.10416 10.24447 -0.003611 -0.003611 0.004795 +In 16.10416 10.24447 16.10416 -0.003611 0.004795 -0.003611 +In 10.24447 16.10416 16.10416 0.004795 -0.003611 -0.003611 +In 16.10416 7.31681 1.45711 -0.003611 -0.004795 0.003611 +In 16.10416 1.45711 7.31681 -0.003611 0.003611 -0.004795 +In 7.31681 16.10416 1.45711 -0.004795 -0.003611 0.003611 +In 1.45711 16.10416 7.31681 0.003611 -0.003611 -0.004795 +In 7.31681 1.45711 16.10416 -0.004795 0.003611 -0.003611 +In 1.45711 7.31681 16.10416 0.003611 -0.004795 -0.003611 +In 10.24447 1.45711 1.45711 0.004795 0.003611 0.003611 +In 1.45711 10.24447 1.45711 0.003611 0.004795 0.003611 +In 1.45711 1.45711 10.24447 0.003611 0.003611 0.004795 +In 16.09822 16.09822 4.38707 -0.000819 -0.000819 0.00195 +In 16.09822 4.38707 16.09822 -0.000819 0.00195 -0.000819 +In 16.09822 13.17421 1.46306 -0.000819 -0.00195 0.000819 +In 13.17421 16.09822 1.46306 -0.00195 -0.000819 0.000819 +In 4.38707 16.09822 16.09822 0.00195 -0.000819 -0.000819 +In 16.09822 1.46306 13.17421 -0.000819 0.000819 -0.00195 +In 13.17421 1.46306 16.09822 -0.00195 0.000819 -0.000819 +In 1.46306 16.09822 13.17421 0.000819 -0.000819 -0.00195 +In 1.46306 13.17421 16.09822 0.000819 -0.00195 -0.000819 +In 4.38707 1.46306 1.46306 0.00195 0.000819 0.000819 +In 1.46306 4.38707 1.46306 0.000819 0.00195 0.000819 +In 1.46306 1.46306 4.38707 0.000819 0.000819 0.00195 +In 16.09872 16.09872 16.09872 0.000896 0.000896 0.000896 +In 16.09872 1.46255 1.46255 0.000896 -0.000896 -0.000896 +In 1.46255 16.09872 1.46255 -0.000896 0.000896 -0.000896 +In 1.46255 1.46255 16.09872 -0.000896 -0.000896 0.000896 +P 8.78064 8.78064 8.78064 -0.0 -0.0 0.0 +P 11.78851 8.78064 8.78064 -0.004085 -0.0 0.0 +P 8.78064 11.78851 8.78064 -0.0 -0.004085 0.0 +P 8.78064 8.78064 11.78851 -0.0 -0.0 -0.004085 +P 8.78064 8.78064 5.77276 -0.0 -0.0 0.004085 +P 8.78064 5.77276 8.78064 -0.0 0.004085 0.0 +P 5.77276 8.78064 8.78064 0.004085 -0.0 0.0 +P 11.75476 11.75476 11.75476 -0.013405 -0.013405 -0.013405 +P 11.70902 11.70902 5.85226 -0.003927 -0.003927 0.003927 +P 11.70902 5.85226 11.70902 -0.003927 0.003927 -0.003927 +P 5.85226 11.70902 11.70902 0.003927 -0.003927 -0.003927 +P 11.75476 5.80652 5.80652 -0.013405 0.013405 0.013405 +P 5.80652 11.75476 5.80652 0.013405 -0.013405 0.013405 +P 5.80652 5.80652 11.75476 0.013405 0.013405 -0.013405 +P 5.85226 5.85226 5.85226 0.003927 0.003927 0.003927 +P 14.65102 11.72197 8.78159 0.000341 -3.5e-5 0.002682 +P 14.65102 8.78159 11.72197 0.000341 0.002682 -3.5e-5 +P 11.72197 14.65102 8.78159 -3.5e-5 0.000341 0.002682 +P 11.72197 8.78159 14.65102 -3.5e-5 0.002682 0.000341 +P 8.78159 14.65102 11.72197 0.002682 0.000341 -3.5e-5 +P 8.78159 11.72197 14.65102 0.002682 -3.5e-5 0.000341 +P 14.65102 8.77969 5.83931 0.000341 -0.002682 3.5e-5 +P 14.65102 5.83931 8.77969 0.000341 3.5e-5 -0.002682 +P 8.77969 14.65102 5.83931 -0.002682 0.000341 3.5e-5 +P 5.83931 14.65102 8.77969 3.5e-5 0.000341 -0.002682 +P 8.77969 5.83931 14.65102 -0.002682 3.5e-5 0.000341 +P 5.83931 8.77969 14.65102 3.5e-5 -0.002682 0.000341 +P 11.72197 8.77969 2.91025 -3.5e-5 -0.002682 -0.000341 +P 8.77969 11.72197 2.91025 -0.002682 -3.5e-5 -0.000341 +P 11.72197 2.91025 8.77969 -3.5e-5 -0.000341 -0.002682 +P 8.77969 2.91025 11.72197 -0.002682 -0.000341 -3.5e-5 +P 2.91025 11.72197 8.77969 -0.000341 -3.5e-5 -0.002682 +P 2.91025 8.77969 11.72197 -0.000341 -0.002682 -3.5e-5 +P 8.78159 5.83931 2.91025 0.002682 3.5e-5 -0.000341 +P 8.78159 2.91025 5.83931 0.002682 -0.000341 3.5e-5 +P 5.83931 8.78159 2.91025 3.5e-5 0.002682 -0.000341 +P 5.83931 2.91025 8.78159 3.5e-5 -0.000341 0.002682 +P 2.91025 8.78159 5.83931 -0.000341 0.002682 3.5e-5 +P 2.91025 5.83931 8.78159 -0.000341 3.5e-5 0.002682 +P 14.64624 14.64624 11.71486 -0.003177 -0.003177 -0.001062 +P 14.64624 11.71486 14.64624 -0.003177 -0.001062 -0.003177 +P 11.71486 14.64624 14.64624 -0.001062 -0.003177 -0.003177 +P 0.0 8.78064 8.78064 -0.0 -0.0 0.0 +P 14.63614 14.63614 5.84964 0.000854 0.000854 0.00106 +P 14.63614 5.84964 14.63614 0.000854 0.00106 0.000854 +P 8.78064 0.0 8.78064 -0.0 -0.0 0.0 +P 8.78064 8.78064 0.0 -0.0 -0.0 0.0 +P 5.84964 14.63614 14.63614 0.00106 0.000854 0.000854 +P 14.63614 11.71163 2.92513 0.000854 -0.00106 -0.000854 +P 11.71163 14.63614 2.92513 -0.00106 0.000854 -0.000854 +P 14.63614 2.92513 11.71163 0.000854 -0.000854 -0.00106 +P 11.71163 2.92513 14.63614 -0.00106 -0.000854 0.000854 +P 2.92513 14.63614 11.71163 -0.000854 0.000854 -0.00106 +P 14.64624 5.84642 2.91503 -0.003177 0.001062 0.003177 +P 2.92513 11.71163 14.63614 -0.000854 -0.00106 0.000854 +P 14.64624 2.91503 5.84642 -0.003177 0.003177 0.001062 +P 5.84642 14.64624 2.91503 0.001062 -0.003177 0.003177 +P 2.91503 14.64624 5.84642 0.003177 -0.003177 0.001062 +P 5.84642 2.91503 14.64624 0.001062 0.003177 -0.003177 +P 2.91503 5.84642 14.64624 0.003177 0.001062 -0.003177 +P 11.71486 2.91503 2.91503 -0.001062 0.003177 0.003177 +P 2.91503 11.71486 2.91503 0.003177 -0.001062 0.003177 +P 2.91503 2.91503 11.71486 0.003177 0.003177 -0.001062 +P 5.84964 2.92513 2.92513 0.00106 -0.000854 -0.000854 +P 2.92513 5.84964 2.92513 -0.000854 0.00106 -0.000854 +P 2.92513 2.92513 5.84964 -0.000854 -0.000854 0.00106 +P 0.00051 11.7098 11.7098 0.001195 0.002169 0.002169 +P 11.7098 0.00051 11.7098 0.002169 0.001195 0.002169 +P 11.7098 11.7098 0.00051 0.002169 0.002169 0.001195 +P 17.56077 11.7098 5.85147 -0.001195 0.002169 -0.002169 +P 17.56077 5.85147 11.7098 -0.001195 -0.002169 0.002169 +P 11.7098 17.56077 5.85147 0.002169 -0.001195 -0.002169 +P 11.7098 5.85147 17.56077 0.002169 -0.002169 -0.001195 +P 5.85147 17.56077 11.7098 -0.002169 -0.001195 0.002169 +P 0.00051 5.85147 5.85147 0.001195 -0.002169 -0.002169 +P 5.85147 11.7098 17.56077 -0.002169 0.002169 -0.001195 +P 5.85147 0.00051 5.85147 -0.002169 0.001195 -0.002169 +P 5.85147 5.85147 0.00051 -0.002169 -0.002169 0.001195 +P 0.0 14.64228 8.78064 -0.0 0.00622 0.0 +P 14.64228 0.0 8.78064 0.00622 -0.0 0.0 +P 0.0 8.78064 14.64228 -0.0 -0.0 0.00622 +P 14.64228 8.78064 0.0 0.00622 -0.0 0.0 +P 8.78064 0.0 14.64228 -0.0 -0.0 0.00622 +P 8.78064 14.64228 0.0 -0.0 0.00622 0.0 +P 0.0 8.78064 2.91899 -0.0 -0.0 -0.00622 +P 0.0 2.91899 8.78064 -0.0 -0.00622 0.0 +P 8.78064 0.0 2.91899 -0.0 -0.0 -0.00622 +P 2.91899 0.0 8.78064 -0.00622 -0.0 0.0 +P 8.78064 2.91899 0.0 -0.0 -0.00622 0.0 +P 2.91899 8.78064 0.0 -0.00622 -0.0 0.0 +P 0.00103 14.63708 14.63708 -0.00107 -0.00048 -0.00048 +P 14.63708 0.00103 14.63708 -0.00048 -0.00107 -0.00048 +P 14.63708 14.63708 0.00103 -0.00048 -0.00048 -0.00107 +P 17.56024 14.63708 2.92419 0.00107 -0.00048 0.00048 +P 14.63708 17.56024 2.92419 -0.00048 0.00107 0.00048 +P 17.56024 2.92419 14.63708 0.00107 0.00048 -0.00048 +P 14.63708 2.92419 17.56024 -0.00048 0.00048 0.00107 +P 2.92419 17.56024 14.63708 0.00048 0.00107 -0.00048 +P 2.92419 14.63708 17.56024 0.00048 -0.00048 0.00107 +P 0.00103 2.92419 2.92419 -0.00107 0.00048 0.00048 +P 2.92419 0.00103 2.92419 0.00048 -0.00107 0.00048 +P 2.92419 2.92419 0.00103 0.00048 0.00048 -0.00107 +P 0.0 0.0 11.71328 -0.0 -0.0 -0.00223 +P 0.0 11.71328 0.0 -0.0 -0.00223 0.0 +P 11.71328 0.0 0.0 -0.00223 -0.0 0.0 +P 0.0 0.0 5.848 -0.0 -0.0 0.00223 +P 0.0 5.848 0.0 -0.0 0.00223 0.0 +P 5.848 0.0 0.0 0.00223 -0.0 0.0 +P 0.0 0.0 0.0 -0.0 -0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89605709 stress="-6.41195 0.0 0.0 0.0 -6.41195 0.0 0.0 0.0 -6.41195" pbc="T T T" +In 10.29381 10.29381 10.29381 -0.001352 -0.001352 -0.001352 +In 10.29381 7.26746 7.26746 -0.001352 0.001352 0.001352 +In 7.26746 10.29381 7.26746 0.001352 -0.001352 0.001352 +In 7.26746 7.26746 10.29381 0.001352 0.001352 -0.001352 +In 13.21322 10.26074 7.30054 -0.000409 -0.000754 0.000754 +In 13.21322 7.30054 10.26074 -0.000409 0.000754 -0.000754 +In 10.26074 13.21322 7.30054 -0.000754 -0.000409 0.000754 +In 10.26074 7.30054 13.21322 -0.000754 0.000754 -0.000409 +In 7.30054 13.21322 10.26074 0.000754 -0.000409 -0.000754 +In 7.30054 10.26074 13.21322 0.000754 -0.000754 -0.000409 +In 10.26074 10.26074 4.34806 -0.000754 -0.000754 0.000409 +In 10.26074 4.34806 10.26074 -0.000754 0.000409 -0.000754 +In 4.34806 10.26074 10.26074 0.000409 -0.000754 -0.000754 +In 7.30054 7.30054 4.34806 0.000754 0.000754 0.000409 +In 7.30054 4.34806 7.30054 0.000754 0.000409 0.000754 +In 4.34806 7.30054 7.30054 0.000409 0.000754 0.000754 +In 13.18994 13.18994 10.23778 -0.000536 -0.000536 -0.000885 +In 13.18994 10.23778 13.18994 -0.000536 -0.000885 -0.000536 +In 10.23778 13.18994 13.18994 -0.000885 -0.000536 -0.000536 +In 13.18994 7.32349 4.37133 -0.000536 0.000885 0.000536 +In 13.18994 4.37133 7.32349 -0.000536 0.000536 0.000885 +In 7.32349 13.18994 4.37133 0.000885 -0.000536 0.000536 +In 4.37133 13.18994 7.32349 0.000536 -0.000536 0.000885 +In 7.32349 4.37133 13.18994 0.000885 0.000536 -0.000536 +In 4.37133 7.32349 13.18994 0.000536 0.000885 -0.000536 +In 10.23778 4.37133 4.37133 -0.000885 0.000536 0.000536 +In 4.37133 10.23778 4.37133 0.000536 -0.000885 0.000536 +In 4.37133 4.37133 10.23778 0.000536 0.000536 -0.000885 +In 16.10185 10.24622 10.24622 0.001327 6.4e-5 6.4e-5 +In 10.24622 16.10185 10.24622 6.4e-5 0.001327 6.4e-5 +In 10.24622 10.24622 16.10185 6.4e-5 6.4e-5 0.001327 +In 16.10185 7.31505 7.31505 0.001327 -6.4e-5 -6.4e-5 +In 13.17088 13.17088 4.3904 0.000672 0.000672 -0.000672 +In 13.17088 4.3904 13.17088 0.000672 -0.000672 0.000672 +In 7.31505 16.10185 7.31505 -6.4e-5 0.001327 -6.4e-5 +In 7.31505 7.31505 16.10185 -6.4e-5 -6.4e-5 0.001327 +In 4.3904 13.17088 13.17088 -0.000672 0.000672 0.000672 +In 10.24622 7.31505 1.45943 6.4e-5 -6.4e-5 -0.001327 +In 7.31505 10.24622 1.45943 -6.4e-5 6.4e-5 -0.001327 +In 10.24622 1.45943 7.31505 6.4e-5 -0.001327 -6.4e-5 +In 7.31505 1.45943 10.24622 -6.4e-5 -0.001327 6.4e-5 +In 1.45943 10.24622 7.31505 -0.001327 6.4e-5 -6.4e-5 +In 1.45943 7.31505 10.24622 -0.001327 -6.4e-5 6.4e-5 +In 4.3904 4.3904 4.3904 -0.000672 -0.000672 -0.000672 +In 16.10653 13.18304 7.31327 0.000889 0.001262 -0.000182 +In 13.18304 16.10653 7.31327 0.001262 0.000889 -0.000182 +In 16.10653 7.31327 13.18304 0.000889 -0.000182 0.001262 +In 13.18304 7.31327 16.10653 0.001262 -0.000182 0.000889 +In 7.31327 16.10653 13.18304 -0.000182 0.000889 0.001262 +In 7.31327 13.18304 16.10653 -0.000182 0.001262 0.000889 +In 16.10653 10.248 4.37824 0.000889 0.000182 -0.001262 +In 16.10653 4.37824 10.248 0.000889 -0.001262 0.000182 +In 10.248 16.10653 4.37824 0.000182 0.000889 -0.001262 +In 10.248 4.37824 16.10653 0.000182 -0.001262 0.000889 +In 4.37824 16.10653 10.248 -0.001262 0.000889 0.000182 +In 4.37824 10.248 16.10653 -0.001262 0.000182 0.000889 +In 13.18304 10.248 1.45474 0.001262 0.000182 -0.000889 +In 10.248 13.18304 1.45474 0.000182 0.001262 -0.000889 +In 13.18304 1.45474 10.248 0.001262 -0.000889 0.000182 +In 10.248 1.45474 13.18304 0.000182 -0.000889 0.001262 +In 1.45474 13.18304 10.248 -0.000889 0.001262 0.000182 +In 1.45474 10.248 13.18304 -0.000889 0.000182 0.001262 +In 7.31327 4.37824 1.45474 -0.000182 -0.001262 -0.000889 +In 7.31327 1.45474 4.37824 -0.000182 -0.000889 -0.001262 +In 4.37824 7.31327 1.45474 -0.001262 -0.000182 -0.000889 +In 4.37824 1.45474 7.31327 -0.001262 -0.000889 -0.000182 +In 1.45474 7.31327 4.37824 -0.000889 -0.000182 -0.001262 +In 1.45474 4.37824 7.31327 -0.000889 -0.001262 -0.000182 +In 16.10128 13.17353 13.17353 -0.001096 -0.000681 -0.000681 +In 13.17353 16.10128 13.17353 -0.000681 -0.001096 -0.000681 +In 13.17353 13.17353 16.10128 -0.000681 -0.000681 -0.001096 +In 16.10128 4.38775 4.38775 -0.001096 0.000681 0.000681 +In 4.38775 16.10128 4.38775 0.000681 -0.001096 0.000681 +In 4.38775 4.38775 16.10128 0.000681 0.000681 -0.001096 +In 13.17353 4.38775 1.46 -0.000681 0.000681 0.001096 +In 13.17353 1.46 4.38775 -0.000681 0.001096 0.000681 +In 4.38775 13.17353 1.46 0.000681 -0.000681 0.001096 +In 1.46 13.17353 4.38775 0.001096 -0.000681 0.000681 +In 4.38775 1.46 13.17353 0.000681 0.001096 -0.000681 +In 1.46 4.38775 13.17353 0.001096 0.000681 -0.000681 +In 16.1024 16.1024 10.24607 0.000218 0.000218 0.000162 +In 16.1024 10.24607 16.1024 0.000218 0.000162 0.000218 +In 10.24607 16.1024 16.1024 0.000162 0.000218 0.000218 +In 16.1024 7.31521 1.45888 0.000218 -0.000162 -0.000218 +In 16.1024 1.45888 7.31521 0.000218 -0.000218 -0.000162 +In 7.31521 16.1024 1.45888 -0.000162 0.000218 -0.000218 +In 1.45888 16.1024 7.31521 -0.000218 0.000218 -0.000162 +In 7.31521 1.45888 16.1024 -0.000162 -0.000218 0.000218 +In 1.45888 7.31521 16.1024 -0.000218 -0.000162 0.000218 +In 10.24607 1.45888 1.45888 0.000162 -0.000218 -0.000218 +In 1.45888 10.24607 1.45888 -0.000218 0.000162 -0.000218 +In 1.45888 1.45888 10.24607 -0.000218 -0.000218 0.000162 +In 16.09827 16.09827 4.38724 0.000989 0.000989 0.000301 +In 16.09827 4.38724 16.09827 0.000989 0.000301 0.000989 +In 16.09827 13.17403 1.463 0.000989 -0.000301 -0.000989 +In 13.17403 16.09827 1.463 -0.000301 0.000989 -0.000989 +In 4.38724 16.09827 16.09827 0.000301 0.000989 0.000989 +In 16.09827 1.463 13.17403 0.000989 -0.000989 -0.000301 +In 13.17403 1.463 16.09827 -0.000301 -0.000989 0.000989 +In 1.463 16.09827 13.17403 -0.000989 0.000989 -0.000301 +In 1.463 13.17403 16.09827 -0.000989 -0.000301 0.000989 +In 4.38724 1.463 1.463 0.000301 -0.000989 -0.000989 +In 1.463 4.38724 1.463 -0.000989 0.000301 -0.000989 +In 1.463 1.463 4.38724 -0.000989 -0.000989 0.000301 +In 16.09873 16.09873 16.09873 0.000171 0.000171 0.000171 +In 16.09873 1.46254 1.46254 0.000171 -0.000171 -0.000171 +In 1.46254 16.09873 1.46254 -0.000171 0.000171 -0.000171 +In 1.46254 1.46254 16.09873 -0.000171 -0.000171 0.000171 +P 8.78064 8.78064 8.78064 0.0 0.0 -0.0 +P 11.79688 8.78064 8.78064 0.001424 0.0 -0.0 +P 8.78064 11.79688 8.78064 0.0 0.001424 -0.0 +P 8.78064 8.78064 11.79688 0.0 0.0 0.001424 +P 8.78064 8.78064 5.76439 0.0 0.0 -0.001424 +P 8.78064 5.76439 8.78064 0.0 -0.001424 -0.0 +P 5.76439 8.78064 8.78064 -0.001424 0.0 -0.0 +P 11.74598 11.74598 11.74598 -0.00197 -0.00197 -0.00197 +P 11.7088 11.7088 5.85248 0.00026 0.00026 -0.00026 +P 11.7088 5.85248 11.7088 0.00026 -0.00026 0.00026 +P 5.85248 11.7088 11.7088 -0.00026 0.00026 0.00026 +P 11.74598 5.81529 5.81529 -0.00197 0.00197 0.00197 +P 5.81529 11.74598 5.81529 0.00197 -0.00197 0.00197 +P 5.81529 5.81529 11.74598 0.00197 0.00197 -0.00197 +P 5.85248 5.85248 5.85248 -0.00026 -0.00026 -0.00026 +P 14.65256 11.72291 8.78231 0.001819 -0.000172 -0.000545 +P 14.65256 8.78231 11.72291 0.001819 -0.000545 -0.000172 +P 11.72291 14.65256 8.78231 -0.000172 0.001819 -0.000545 +P 11.72291 8.78231 14.65256 -0.000172 -0.000545 0.001819 +P 8.78231 14.65256 11.72291 -0.000545 0.001819 -0.000172 +P 8.78231 11.72291 14.65256 -0.000545 -0.000172 0.001819 +P 14.65256 8.77896 5.83837 0.001819 0.000545 0.000172 +P 14.65256 5.83837 8.77896 0.001819 0.000172 0.000545 +P 8.77896 14.65256 5.83837 0.000545 0.001819 0.000172 +P 5.83837 14.65256 8.77896 0.000172 0.001819 0.000545 +P 8.77896 5.83837 14.65256 0.000545 0.000172 0.001819 +P 5.83837 8.77896 14.65256 0.000172 0.000545 0.001819 +P 11.72291 8.77896 2.90871 -0.000172 0.000545 -0.001819 +P 8.77896 11.72291 2.90871 0.000545 -0.000172 -0.001819 +P 11.72291 2.90871 8.77896 -0.000172 -0.001819 0.000545 +P 8.77896 2.90871 11.72291 0.000545 -0.001819 -0.000172 +P 2.90871 11.72291 8.77896 -0.001819 -0.000172 0.000545 +P 2.90871 8.77896 11.72291 -0.001819 0.000545 -0.000172 +P 8.78231 5.83837 2.90871 -0.000545 0.000172 -0.001819 +P 8.78231 2.90871 5.83837 -0.000545 -0.001819 0.000172 +P 5.83837 8.78231 2.90871 0.000172 -0.000545 -0.001819 +P 5.83837 2.90871 8.78231 0.000172 -0.001819 -0.000545 +P 2.90871 8.78231 5.83837 -0.001819 -0.000545 0.000172 +P 2.90871 5.83837 8.78231 -0.001819 0.000172 -0.000545 +P 14.64288 14.64288 11.71333 -0.001129 -0.001129 0.000643 +P 14.64288 11.71333 14.64288 -0.001129 0.000643 -0.001129 +P 11.71333 14.64288 14.64288 0.000643 -0.001129 -0.001129 +P -0.0 8.78064 8.78064 0.0 0.0 -0.0 +P 14.63622 14.63622 5.84968 0.000129 0.000129 -0.000445 +P 14.63622 5.84968 14.63622 0.000129 -0.000445 0.000129 +P 8.78064 -0.0 8.78064 0.0 0.0 -0.0 +P 8.78064 8.78064 0.0 0.0 0.0 -0.0 +P 5.84968 14.63622 14.63622 -0.000445 0.000129 0.000129 +P 14.63622 11.71159 2.92505 0.000129 0.000445 -0.000129 +P 11.71159 14.63622 2.92505 0.000445 0.000129 -0.000129 +P 14.63622 2.92505 11.71159 0.000129 -0.000129 0.000445 +P 11.71159 2.92505 14.63622 0.000445 -0.000129 0.000129 +P 2.92505 14.63622 11.71159 -0.000129 0.000129 0.000445 +P 14.64288 5.84795 2.91839 -0.001129 -0.000643 0.001129 +P 2.92505 11.71159 14.63622 -0.000129 0.000445 0.000129 +P 14.64288 2.91839 5.84795 -0.001129 0.001129 -0.000643 +P 5.84795 14.64288 2.91839 -0.000643 -0.001129 0.001129 +P 2.91839 14.64288 5.84795 0.001129 -0.001129 -0.000643 +P 5.84795 2.91839 14.64288 -0.000643 0.001129 -0.001129 +P 2.91839 5.84795 14.64288 0.001129 -0.000643 -0.001129 +P 11.71333 2.91839 2.91839 0.000643 0.001129 0.001129 +P 2.91839 11.71333 2.91839 0.001129 0.000643 0.001129 +P 2.91839 2.91839 11.71333 0.001129 0.001129 0.000643 +P 5.84968 2.92505 2.92505 -0.000445 -0.000129 -0.000129 +P 2.92505 5.84968 2.92505 -0.000129 -0.000445 -0.000129 +P 2.92505 2.92505 5.84968 -0.000129 -0.000129 -0.000445 +P 0.00089 11.71046 11.71046 -0.000452 0.000461 0.000461 +P 11.71046 0.00089 11.71046 0.000461 -0.000452 0.000461 +P 11.71046 11.71046 0.00089 0.000461 0.000461 -0.000452 +P 17.56039 11.71046 5.85082 0.000452 0.000461 -0.000461 +P 17.56039 5.85082 11.71046 0.000452 -0.000461 0.000461 +P 11.71046 17.56039 5.85082 0.000461 0.000452 -0.000461 +P 11.71046 5.85082 17.56039 0.000461 -0.000461 0.000452 +P 5.85082 17.56039 11.71046 -0.000461 0.000452 0.000461 +P 0.00089 5.85082 5.85082 -0.000452 -0.000461 -0.000461 +P 5.85082 11.71046 17.56039 -0.000461 0.000461 0.000452 +P 5.85082 0.00089 5.85082 -0.000461 -0.000452 -0.000461 +P 5.85082 5.85082 0.00089 -0.000461 -0.000461 -0.000452 +P -0.0 14.6437 8.78064 0.0 0.000968 -0.0 +P 14.6437 -0.0 8.78064 0.000968 0.0 -0.0 +P -0.0 8.78064 14.6437 0.0 0.0 0.000968 +P 14.6437 8.78064 0.0 0.000968 0.0 -0.0 +P 8.78064 -0.0 14.6437 0.0 0.0 0.000968 +P 8.78064 14.6437 0.0 0.0 0.000968 -0.0 +P -0.0 8.78064 2.91758 0.0 0.0 -0.000968 +P -0.0 2.91758 8.78064 0.0 -0.000968 -0.0 +P 8.78064 -0.0 2.91758 0.0 0.0 -0.000968 +P 2.91758 -0.0 8.78064 -0.000968 0.0 -0.0 +P 8.78064 2.91758 0.0 0.0 -0.000968 -0.0 +P 2.91758 8.78064 0.0 -0.000968 0.0 -0.0 +P 0.00053 14.63669 14.63669 -0.000885 -0.000651 -0.000651 +P 14.63669 0.00053 14.63669 -0.000651 -0.000885 -0.000651 +P 14.63669 14.63669 0.00053 -0.000651 -0.000651 -0.000885 +P 17.56075 14.63669 2.92458 0.000885 -0.000651 0.000651 +P 14.63669 17.56075 2.92458 -0.000651 0.000885 0.000651 +P 17.56075 2.92458 14.63669 0.000885 0.000651 -0.000651 +P 14.63669 2.92458 17.56075 -0.000651 0.000651 0.000885 +P 2.92458 17.56075 14.63669 0.000651 0.000885 -0.000651 +P 2.92458 14.63669 17.56075 0.000651 -0.000651 0.000885 +P 0.00053 2.92458 2.92458 -0.000885 0.000651 0.000651 +P 2.92458 0.00053 2.92458 0.000651 -0.000885 0.000651 +P 2.92458 2.92458 0.00053 0.000651 0.000651 -0.000885 +P -0.0 -0.0 11.71273 0.0 0.0 -8.9e-5 +P -0.0 11.71273 0.0 0.0 -8.9e-5 -0.0 +P 11.71273 -0.0 0.0 -8.9e-5 0.0 -0.0 +P -0.0 -0.0 5.84854 0.0 0.0 8.9e-5 +P -0.0 5.84854 0.0 0.0 8.9e-5 -0.0 +P 5.84854 -0.0 0.0 8.9e-5 0.0 -0.0 +P -0.0 -0.0 0.0 0.0 0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89605011 stress="-6.4107 -0.0 0.0 -0.0 -6.4107 -0.0 0.0 -0.0 -6.4107" pbc="T T T" +In 10.29369 10.29369 10.29369 -0.001298 -0.001298 -0.001298 +In 10.29369 7.26759 7.26759 -0.001298 0.001298 0.001298 +In 7.26759 10.29369 7.26759 0.001298 -0.001298 0.001298 +In 7.26759 7.26759 10.29369 0.001298 0.001298 -0.001298 +In 13.21352 10.2609 7.30038 -0.000676 -0.001045 0.001045 +In 13.21352 7.30038 10.2609 -0.000676 0.001045 -0.001045 +In 10.2609 13.21352 7.30038 -0.001045 -0.000676 0.001045 +In 10.2609 7.30038 13.21352 -0.001045 0.001045 -0.000676 +In 7.30038 13.21352 10.2609 0.001045 -0.000676 -0.001045 +In 7.30038 10.2609 13.21352 0.001045 -0.001045 -0.000676 +In 10.2609 10.2609 4.34775 -0.001045 -0.001045 0.000676 +In 10.2609 4.34775 10.2609 -0.001045 0.000676 -0.001045 +In 4.34775 10.2609 10.2609 0.000676 -0.001045 -0.001045 +In 7.30038 7.30038 4.34775 0.001045 0.001045 0.000676 +In 7.30038 4.34775 7.30038 0.001045 0.000676 0.001045 +In 4.34775 7.30038 7.30038 0.000676 0.001045 0.001045 +In 13.1897 13.1897 10.23742 0.000305 0.000305 0.000618 +In 13.1897 10.23742 13.1897 0.000305 0.000618 0.000305 +In 10.23742 13.1897 13.1897 0.000618 0.000305 0.000305 +In 13.1897 7.32385 4.37157 0.000305 -0.000618 -0.000305 +In 13.1897 4.37157 7.32385 0.000305 -0.000305 -0.000618 +In 7.32385 13.1897 4.37157 -0.000618 0.000305 -0.000305 +In 4.37157 13.1897 7.32385 -0.000305 0.000305 -0.000618 +In 7.32385 4.37157 13.1897 -0.000618 -0.000305 0.000305 +In 4.37157 7.32385 13.1897 -0.000305 -0.000618 0.000305 +In 10.23742 4.37157 4.37157 0.000618 -0.000305 -0.000305 +In 4.37157 10.23742 4.37157 -0.000305 0.000618 -0.000305 +In 4.37157 4.37157 10.23742 -0.000305 -0.000305 0.000618 +In 16.10184 10.24633 10.24633 0.002483 -0.00059 -0.00059 +In 10.24633 16.10184 10.24633 -0.00059 0.002483 -0.00059 +In 10.24633 10.24633 16.10184 -0.00059 -0.00059 0.002483 +In 16.10184 7.31494 7.31494 0.002483 0.00059 0.00059 +In 13.17085 13.17085 4.39042 0.001549 0.001549 -0.001549 +In 13.17085 4.39042 13.17085 0.001549 -0.001549 0.001549 +In 7.31494 16.10184 7.31494 0.00059 0.002483 0.00059 +In 7.31494 7.31494 16.10184 0.00059 0.00059 0.002483 +In 4.39042 13.17085 13.17085 -0.001549 0.001549 0.001549 +In 10.24633 7.31494 1.45944 -0.00059 0.00059 -0.002483 +In 7.31494 10.24633 1.45944 0.00059 -0.00059 -0.002483 +In 10.24633 1.45944 7.31494 -0.00059 -0.002483 0.00059 +In 7.31494 1.45944 10.24633 0.00059 -0.002483 -0.00059 +In 1.45944 10.24633 7.31494 -0.002483 -0.00059 0.00059 +In 1.45944 7.31494 10.24633 -0.002483 0.00059 -0.00059 +In 4.39042 4.39042 4.39042 -0.001549 -0.001549 -0.001549 +In 16.10658 13.18319 7.31331 0.00134 0.001579 -0.001352 +In 13.18319 16.10658 7.31331 0.001579 0.00134 -0.001352 +In 16.10658 7.31331 13.18319 0.00134 -0.001352 0.001579 +In 13.18319 7.31331 16.10658 0.001579 -0.001352 0.00134 +In 7.31331 16.10658 13.18319 -0.001352 0.00134 0.001579 +In 7.31331 13.18319 16.10658 -0.001352 0.001579 0.00134 +In 16.10658 10.24796 4.37809 0.00134 0.001352 -0.001579 +In 16.10658 4.37809 10.24796 0.00134 -0.001579 0.001352 +In 10.24796 16.10658 4.37809 0.001352 0.00134 -0.001579 +In 10.24796 4.37809 16.10658 0.001352 -0.001579 0.00134 +In 4.37809 16.10658 10.24796 -0.001579 0.00134 0.001352 +In 4.37809 10.24796 16.10658 -0.001579 0.001352 0.00134 +In 13.18319 10.24796 1.45469 0.001579 0.001352 -0.00134 +In 10.24796 13.18319 1.45469 0.001352 0.001579 -0.00134 +In 13.18319 1.45469 10.24796 0.001579 -0.00134 0.001352 +In 10.24796 1.45469 13.18319 0.001352 -0.00134 0.001579 +In 1.45469 13.18319 10.24796 -0.00134 0.001579 0.001352 +In 1.45469 10.24796 13.18319 -0.00134 0.001352 0.001579 +In 7.31331 4.37809 1.45469 -0.001352 -0.001579 -0.00134 +In 7.31331 1.45469 4.37809 -0.001352 -0.00134 -0.001579 +In 4.37809 7.31331 1.45469 -0.001579 -0.001352 -0.00134 +In 4.37809 1.45469 7.31331 -0.001579 -0.00134 -0.001352 +In 1.45469 7.31331 4.37809 -0.00134 -0.001352 -0.001579 +In 1.45469 4.37809 7.31331 -0.00134 -0.001579 -0.001352 +In 16.10099 13.17342 13.17342 0.000756 0.00026 0.00026 +In 13.17342 16.10099 13.17342 0.00026 0.000756 0.00026 +In 13.17342 13.17342 16.10099 0.00026 0.00026 0.000756 +In 16.10099 4.38785 4.38785 0.000756 -0.00026 -0.00026 +In 4.38785 16.10099 4.38785 -0.00026 0.000756 -0.00026 +In 4.38785 4.38785 16.10099 -0.00026 -0.00026 0.000756 +In 13.17342 4.38785 1.46028 0.00026 -0.00026 -0.000756 +In 13.17342 1.46028 4.38785 0.00026 -0.000756 -0.00026 +In 4.38785 13.17342 1.46028 -0.00026 0.00026 -0.000756 +In 1.46028 13.17342 4.38785 -0.000756 0.00026 -0.00026 +In 4.38785 1.46028 13.17342 -0.00026 -0.000756 0.00026 +In 1.46028 4.38785 13.17342 -0.000756 -0.00026 0.00026 +In 16.10229 16.10229 10.24617 0.000251 0.000251 0.000808 +In 16.10229 10.24617 16.10229 0.000251 0.000808 0.000251 +In 10.24617 16.10229 16.10229 0.000808 0.000251 0.000251 +In 16.10229 7.31511 1.45898 0.000251 -0.000808 -0.000251 +In 16.10229 1.45898 7.31511 0.000251 -0.000251 -0.000808 +In 7.31511 16.10229 1.45898 -0.000808 0.000251 -0.000251 +In 1.45898 16.10229 7.31511 -0.000251 0.000251 -0.000808 +In 7.31511 1.45898 16.10229 -0.000808 -0.000251 0.000251 +In 1.45898 7.31511 16.10229 -0.000251 -0.000808 0.000251 +In 10.24617 1.45898 1.45898 0.000808 -0.000251 -0.000251 +In 1.45898 10.24617 1.45898 -0.000251 0.000808 -0.000251 +In 1.45898 1.45898 10.24617 -0.000251 -0.000251 0.000808 +In 16.09835 16.09835 4.38729 0.000678 0.000678 -0.001305 +In 16.09835 4.38729 16.09835 0.000678 -0.001305 0.000678 +In 16.09835 13.17398 1.46293 0.000678 0.001305 -0.000678 +In 13.17398 16.09835 1.46293 0.001305 0.000678 -0.000678 +In 4.38729 16.09835 16.09835 -0.001305 0.000678 0.000678 +In 16.09835 1.46293 13.17398 0.000678 -0.000678 0.001305 +In 13.17398 1.46293 16.09835 0.001305 -0.000678 0.000678 +In 1.46293 16.09835 13.17398 -0.000678 0.000678 0.001305 +In 1.46293 13.17398 16.09835 -0.000678 0.001305 0.000678 +In 4.38729 1.46293 1.46293 -0.001305 -0.000678 -0.000678 +In 1.46293 4.38729 1.46293 -0.000678 -0.001305 -0.000678 +In 1.46293 1.46293 4.38729 -0.000678 -0.000678 -0.001305 +In 16.09877 16.09877 16.09877 4.3e-5 4.3e-5 4.3e-5 +In 16.09877 1.46251 1.46251 4.3e-5 -4.3e-5 -4.3e-5 +In 1.46251 16.09877 1.46251 -4.3e-5 4.3e-5 -4.3e-5 +In 1.46251 1.46251 16.09877 -4.3e-5 -4.3e-5 4.3e-5 +P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +P 11.79746 8.78064 8.78064 -0.000332 -0.0 -0.0 +P 8.78064 11.79746 8.78064 -0.0 -0.000332 -0.0 +P 8.78064 8.78064 11.79746 -0.0 -0.0 -0.000332 +P 8.78064 8.78064 5.76381 -0.0 -0.0 0.000332 +P 8.78064 5.76381 8.78064 -0.0 0.000332 -0.0 +P 5.76381 8.78064 8.78064 0.000332 -0.0 -0.0 +P 11.74595 11.74595 11.74595 -0.003091 -0.003091 -0.003091 +P 11.70892 11.70892 5.85236 -0.000861 -0.000861 0.000861 +P 11.70892 5.85236 11.70892 -0.000861 0.000861 -0.000861 +P 5.85236 11.70892 11.70892 0.000861 -0.000861 -0.000861 +P 11.74595 5.81533 5.81533 -0.003091 0.003091 0.003091 +P 5.81533 11.74595 5.81533 0.003091 -0.003091 0.003091 +P 5.81533 5.81533 11.74595 0.003091 0.003091 -0.003091 +P 5.85236 5.85236 5.85236 0.000861 0.000861 0.000861 +P 14.65279 11.72304 8.78226 0.000842 -0.00121 -0.000547 +P 14.65279 8.78226 11.72304 0.000842 -0.000547 -0.00121 +P 11.72304 14.65279 8.78226 -0.00121 0.000842 -0.000547 +P 11.72304 8.78226 14.65279 -0.00121 -0.000547 0.000842 +P 8.78226 14.65279 11.72304 -0.000547 0.000842 -0.00121 +P 8.78226 11.72304 14.65279 -0.000547 -0.00121 0.000842 +P 14.65279 8.77901 5.83823 0.000842 0.000547 0.00121 +P 14.65279 5.83823 8.77901 0.000842 0.00121 0.000547 +P 8.77901 14.65279 5.83823 0.000547 0.000842 0.00121 +P 5.83823 14.65279 8.77901 0.00121 0.000842 0.000547 +P 8.77901 5.83823 14.65279 0.000547 0.00121 0.000842 +P 5.83823 8.77901 14.65279 0.00121 0.000547 0.000842 +P 11.72304 8.77901 2.90848 -0.00121 0.000547 -0.000842 +P 8.77901 11.72304 2.90848 0.000547 -0.00121 -0.000842 +P 11.72304 2.90848 8.77901 -0.00121 -0.000842 0.000547 +P 8.77901 2.90848 11.72304 0.000547 -0.000842 -0.00121 +P 2.90848 11.72304 8.77901 -0.000842 -0.00121 0.000547 +P 2.90848 8.77901 11.72304 -0.000842 0.000547 -0.00121 +P 8.78226 5.83823 2.90848 -0.000547 0.00121 -0.000842 +P 8.78226 2.90848 5.83823 -0.000547 -0.000842 0.00121 +P 5.83823 8.78226 2.90848 0.00121 -0.000547 -0.000842 +P 5.83823 2.90848 8.78226 0.00121 -0.000842 -0.000547 +P 2.90848 8.78226 5.83823 -0.000842 -0.000547 0.00121 +P 2.90848 5.83823 8.78226 -0.000842 0.00121 -0.000547 +P 14.6426 14.6426 11.71326 -0.000443 -0.000443 -0.001012 +P 14.6426 11.71326 14.6426 -0.000443 -0.001012 -0.000443 +P 11.71326 14.6426 14.6426 -0.001012 -0.000443 -0.000443 +P -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 +P 14.63625 14.63625 5.84955 0.0001 0.0001 0.000665 +P 14.63625 5.84955 14.63625 0.0001 0.000665 0.0001 +P 8.78064 -0.0 8.78064 -0.0 -0.0 -0.0 +P 8.78064 8.78064 -0.0 -0.0 -0.0 -0.0 +P 5.84955 14.63625 14.63625 0.000665 0.0001 0.0001 +P 14.63625 11.71172 2.92503 0.0001 -0.000665 -0.0001 +P 11.71172 14.63625 2.92503 -0.000665 0.0001 -0.0001 +P 14.63625 2.92503 11.71172 0.0001 -0.0001 -0.000665 +P 11.71172 2.92503 14.63625 -0.000665 -0.0001 0.0001 +P 2.92503 14.63625 11.71172 -0.0001 0.0001 -0.000665 +P 14.6426 5.84802 2.91867 -0.000443 0.001012 0.000443 +P 2.92503 11.71172 14.63625 -0.0001 -0.000665 0.0001 +P 14.6426 2.91867 5.84802 -0.000443 0.000443 0.001012 +P 5.84802 14.6426 2.91867 0.001012 -0.000443 0.000443 +P 2.91867 14.6426 5.84802 0.000443 -0.000443 0.001012 +P 5.84802 2.91867 14.6426 0.001012 0.000443 -0.000443 +P 2.91867 5.84802 14.6426 0.000443 0.001012 -0.000443 +P 11.71326 2.91867 2.91867 -0.001012 0.000443 0.000443 +P 2.91867 11.71326 2.91867 0.000443 -0.001012 0.000443 +P 2.91867 2.91867 11.71326 0.000443 0.000443 -0.001012 +P 5.84955 2.92503 2.92503 0.000665 -0.0001 -0.0001 +P 2.92503 5.84955 2.92503 -0.0001 0.000665 -0.0001 +P 2.92503 2.92503 5.84955 -0.0001 -0.0001 0.000665 +P 0.00095 11.71052 11.71052 -0.000524 0.00032 0.00032 +P 11.71052 0.00095 11.71052 0.00032 -0.000524 0.00032 +P 11.71052 11.71052 0.00095 0.00032 0.00032 -0.000524 +P 17.56033 11.71052 5.85075 0.000524 0.00032 -0.00032 +P 17.56033 5.85075 11.71052 0.000524 -0.00032 0.00032 +P 11.71052 17.56033 5.85075 0.00032 0.000524 -0.00032 +P 11.71052 5.85075 17.56033 0.00032 -0.00032 0.000524 +P 5.85075 17.56033 11.71052 -0.00032 0.000524 0.00032 +P 0.00095 5.85075 5.85075 -0.000524 -0.00032 -0.00032 +P 5.85075 11.71052 17.56033 -0.00032 0.00032 0.000524 +P 5.85075 0.00095 5.85075 -0.00032 -0.000524 -0.00032 +P 5.85075 5.85075 0.00095 -0.00032 -0.00032 -0.000524 +P -0.0 14.64385 8.78064 -0.0 0.000636 -0.0 +P 14.64385 -0.0 8.78064 0.000636 -0.0 -0.0 +P -0.0 8.78064 14.64385 -0.0 -0.0 0.000636 +P 14.64385 8.78064 -0.0 0.000636 -0.0 -0.0 +P 8.78064 -0.0 14.64385 -0.0 -0.0 0.000636 +P 8.78064 14.64385 -0.0 -0.0 0.000636 -0.0 +P -0.0 8.78064 2.91743 -0.0 -0.0 -0.000636 +P -0.0 2.91743 8.78064 -0.0 -0.000636 -0.0 +P 8.78064 -0.0 2.91743 -0.0 -0.0 -0.000636 +P 2.91743 -0.0 8.78064 -0.000636 -0.0 -0.0 +P 8.78064 2.91743 -0.0 -0.0 -0.000636 -0.0 +P 2.91743 8.78064 -0.0 -0.000636 -0.0 -0.0 +P 0.00042 14.63671 14.63671 -0.000825 -0.001679 -0.001679 +P 14.63671 0.00042 14.63671 -0.001679 -0.000825 -0.001679 +P 14.63671 14.63671 0.00042 -0.001679 -0.001679 -0.000825 +P 17.56085 14.63671 2.92456 0.000825 -0.001679 0.001679 +P 14.63671 17.56085 2.92456 -0.001679 0.000825 0.001679 +P 17.56085 2.92456 14.63671 0.000825 0.001679 -0.001679 +P 14.63671 2.92456 17.56085 -0.001679 0.001679 0.000825 +P 2.92456 17.56085 14.63671 0.001679 0.000825 -0.001679 +P 2.92456 14.63671 17.56085 0.001679 -0.001679 0.000825 +P 0.00042 2.92456 2.92456 -0.000825 0.001679 0.001679 +P 2.92456 0.00042 2.92456 0.001679 -0.000825 0.001679 +P 2.92456 2.92456 0.00042 0.001679 0.001679 -0.000825 +P -0.0 -0.0 11.71273 -0.0 -0.0 -0.001101 +P -0.0 11.71273 -0.0 -0.0 -0.001101 -0.0 +P 11.71273 -0.0 -0.0 -0.001101 -0.0 -0.0 +P -0.0 -0.0 5.84855 -0.0 -0.0 0.001101 +P -0.0 5.84855 -0.0 -0.0 0.001101 -0.0 +P 5.84855 -0.0 -0.0 0.001101 -0.0 -0.0 +P -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.8928784 stress="-6.43521 0.0 0.0 0.0 -6.43521 0.0 0.0 0.0 -6.43521" pbc="T T T" +In 10.30129 10.30129 10.30129 -0.021255 -0.021255 -0.021255 +In 10.30129 7.25999 7.25999 -0.021255 0.021255 0.021255 +In 7.25999 10.30129 7.25999 0.021255 -0.021255 0.021255 +In 7.25999 7.25999 10.30129 0.021255 0.021255 -0.021255 +In 13.2088 10.2588 7.30248 0.008012 0.002806 -0.002806 +In 13.2088 7.30248 10.2588 0.008012 -0.002806 0.002806 +In 10.2588 13.2088 7.30248 0.002806 0.008012 -0.002806 +In 10.2588 7.30248 13.2088 0.002806 -0.002806 0.008012 +In 7.30248 13.2088 10.2588 -0.002806 0.008012 0.002806 +In 7.30248 10.2588 13.2088 -0.002806 0.002806 0.008012 +In 10.2588 10.2588 4.35248 0.002806 0.002806 -0.008012 +In 10.2588 4.35248 10.2588 0.002806 -0.008012 0.002806 +In 4.35248 10.2588 10.2588 -0.008012 0.002806 0.002806 +In 7.30248 7.30248 4.35248 -0.002806 -0.002806 -0.008012 +In 7.30248 4.35248 7.30248 -0.002806 -0.008012 -0.002806 +In 4.35248 7.30248 7.30248 -0.008012 -0.002806 -0.002806 +In 13.19463 13.19463 10.23796 -0.007113 -0.007113 0.000813 +In 13.19463 10.23796 13.19463 -0.007113 0.000813 -0.007113 +In 10.23796 13.19463 13.19463 0.000813 -0.007113 -0.007113 +In 13.19463 7.32332 4.36665 -0.007113 -0.000813 0.007113 +In 13.19463 4.36665 7.32332 -0.007113 0.007113 -0.000813 +In 7.32332 13.19463 4.36665 -0.000813 -0.007113 0.007113 +In 4.36665 13.19463 7.32332 0.007113 -0.007113 -0.000813 +In 7.32332 4.36665 13.19463 -0.000813 0.007113 -0.007113 +In 4.36665 7.32332 13.19463 0.007113 -0.000813 -0.007113 +In 10.23796 4.36665 4.36665 0.000813 0.007113 0.007113 +In 4.36665 10.23796 4.36665 0.007113 0.000813 0.007113 +In 4.36665 4.36665 10.23796 0.007113 0.007113 0.000813 +In 16.10074 10.24585 10.24585 0.003171 -2.5e-5 -2.5e-5 +In 10.24585 16.10074 10.24585 -2.5e-5 0.003171 -2.5e-5 +In 10.24585 10.24585 16.10074 -2.5e-5 -2.5e-5 0.003171 +In 16.10074 7.31543 7.31543 0.003171 2.5e-5 2.5e-5 +In 13.17094 13.17094 4.39033 0.000312 0.000312 -0.000312 +In 13.17094 4.39033 13.17094 0.000312 -0.000312 0.000312 +In 7.31543 16.10074 7.31543 2.5e-5 0.003171 2.5e-5 +In 7.31543 7.31543 16.10074 2.5e-5 2.5e-5 0.003171 +In 4.39033 13.17094 13.17094 -0.000312 0.000312 0.000312 +In 10.24585 7.31543 1.46054 -2.5e-5 2.5e-5 -0.003171 +In 7.31543 10.24585 1.46054 2.5e-5 -2.5e-5 -0.003171 +In 10.24585 1.46054 7.31543 -2.5e-5 -0.003171 2.5e-5 +In 7.31543 1.46054 10.24585 2.5e-5 -0.003171 -2.5e-5 +In 1.46054 10.24585 7.31543 -0.003171 -2.5e-5 2.5e-5 +In 1.46054 7.31543 10.24585 -0.003171 2.5e-5 -2.5e-5 +In 4.39033 4.39033 4.39033 -0.000312 -0.000312 -0.000312 +In 16.10582 13.18211 7.31327 0.001176 0.000217 -0.001136 +In 13.18211 16.10582 7.31327 0.000217 0.001176 -0.001136 +In 16.10582 7.31327 13.18211 0.001176 -0.001136 0.000217 +In 13.18211 7.31327 16.10582 0.000217 -0.001136 0.001176 +In 7.31327 16.10582 13.18211 -0.001136 0.001176 0.000217 +In 7.31327 13.18211 16.10582 -0.001136 0.000217 0.001176 +In 16.10582 10.248 4.37916 0.001176 0.001136 -0.000217 +In 16.10582 4.37916 10.248 0.001176 -0.000217 0.001136 +In 10.248 16.10582 4.37916 0.001136 0.001176 -0.000217 +In 10.248 4.37916 16.10582 0.001136 -0.000217 0.001176 +In 4.37916 16.10582 10.248 -0.000217 0.001176 0.001136 +In 4.37916 10.248 16.10582 -0.000217 0.001136 0.001176 +In 13.18211 10.248 1.45545 0.000217 0.001136 -0.001176 +In 10.248 13.18211 1.45545 0.001136 0.000217 -0.001176 +In 13.18211 1.45545 10.248 0.000217 -0.001176 0.001136 +In 10.248 1.45545 13.18211 0.001136 -0.001176 0.000217 +In 1.45545 13.18211 10.248 -0.001176 0.000217 0.001136 +In 1.45545 10.248 13.18211 -0.001176 0.001136 0.000217 +In 7.31327 4.37916 1.45545 -0.001136 -0.000217 -0.001176 +In 7.31327 1.45545 4.37916 -0.001136 -0.001176 -0.000217 +In 4.37916 7.31327 1.45545 -0.000217 -0.001136 -0.001176 +In 4.37916 1.45545 7.31327 -0.000217 -0.001176 -0.001136 +In 1.45545 7.31327 4.37916 -0.001176 -0.001136 -0.000217 +In 1.45545 4.37916 7.31327 -0.001176 -0.000217 -0.001136 +In 16.10279 13.17374 13.17374 -0.002136 -0.000705 -0.000705 +In 13.17374 16.10279 13.17374 -0.000705 -0.002136 -0.000705 +In 13.17374 13.17374 16.10279 -0.000705 -0.000705 -0.002136 +In 16.10279 4.38754 4.38754 -0.002136 0.000705 0.000705 +In 4.38754 16.10279 4.38754 0.000705 -0.002136 0.000705 +In 4.38754 4.38754 16.10279 0.000705 0.000705 -0.002136 +In 13.17374 4.38754 1.45848 -0.000705 0.000705 0.002136 +In 13.17374 1.45848 4.38754 -0.000705 0.002136 0.000705 +In 4.38754 13.17374 1.45848 0.000705 -0.000705 0.002136 +In 1.45848 13.17374 4.38754 0.002136 -0.000705 0.000705 +In 4.38754 1.45848 13.17374 0.000705 0.002136 -0.000705 +In 1.45848 4.38754 13.17374 0.002136 0.000705 -0.000705 +In 16.10399 16.10399 10.2447 -0.002739 -0.002739 0.003896 +In 16.10399 10.2447 16.10399 -0.002739 0.003896 -0.002739 +In 10.2447 16.10399 16.10399 0.003896 -0.002739 -0.002739 +In 16.10399 7.31658 1.45728 -0.002739 -0.003896 0.002739 +In 16.10399 1.45728 7.31658 -0.002739 0.002739 -0.003896 +In 7.31658 16.10399 1.45728 -0.003896 -0.002739 0.002739 +In 1.45728 16.10399 7.31658 0.002739 -0.002739 -0.003896 +In 7.31658 1.45728 16.10399 -0.003896 0.002739 -0.002739 +In 1.45728 7.31658 16.10399 0.002739 -0.003896 -0.002739 +In 10.2447 1.45728 1.45728 0.003896 0.002739 0.002739 +In 1.45728 10.2447 1.45728 0.002739 0.003896 0.002739 +In 1.45728 1.45728 10.2447 0.002739 0.002739 0.003896 +In 16.09818 16.09818 4.38716 5.7e-5 5.7e-5 0.001015 +In 16.09818 4.38716 16.09818 5.7e-5 0.001015 5.7e-5 +In 16.09818 13.17412 1.46309 5.7e-5 -0.001015 -5.7e-5 +In 13.17412 16.09818 1.46309 -0.001015 5.7e-5 -5.7e-5 +In 4.38716 16.09818 16.09818 0.001015 5.7e-5 5.7e-5 +In 16.09818 1.46309 13.17412 5.7e-5 -5.7e-5 -0.001015 +In 13.17412 1.46309 16.09818 -0.001015 -5.7e-5 5.7e-5 +In 1.46309 16.09818 13.17412 -5.7e-5 5.7e-5 -0.001015 +In 1.46309 13.17412 16.09818 -5.7e-5 -0.001015 5.7e-5 +In 4.38716 1.46309 1.46309 0.001015 -5.7e-5 -5.7e-5 +In 1.46309 4.38716 1.46309 -5.7e-5 0.001015 -5.7e-5 +In 1.46309 1.46309 4.38716 -5.7e-5 -5.7e-5 0.001015 +In 16.09877 16.09877 16.09877 0.000398 0.000398 0.000398 +In 16.09877 1.46251 1.46251 0.000398 -0.000398 -0.000398 +In 1.46251 16.09877 1.46251 -0.000398 0.000398 -0.000398 +In 1.46251 1.46251 16.09877 -0.000398 -0.000398 0.000398 +P 8.78064 8.78064 8.78064 0.0 0.0 0.0 +P 11.78831 8.78064 8.78064 0.009646 0.0 0.0 +P 8.78064 11.78831 8.78064 0.0 0.009646 0.0 +P 8.78064 8.78064 11.78831 0.0 0.0 0.009646 +P 8.78064 8.78064 5.77296 0.0 0.0 -0.009646 +P 8.78064 5.77296 8.78064 0.0 -0.009646 0.0 +P 5.77296 8.78064 8.78064 -0.009646 0.0 0.0 +P 11.75411 11.75411 11.75411 -0.019326 -0.019326 -0.019326 +P 11.70883 11.70883 5.85245 -0.000834 -0.000834 0.000834 +P 11.70883 5.85245 11.70883 -0.000834 0.000834 -0.000834 +P 5.85245 11.70883 11.70883 0.000834 -0.000834 -0.000834 +P 11.75411 5.80716 5.80716 -0.019326 0.019326 0.019326 +P 5.80716 11.75411 5.80716 0.019326 -0.019326 0.019326 +P 5.80716 5.80716 11.75411 0.019326 0.019326 -0.019326 +P 5.85245 5.85245 5.85245 0.000834 0.000834 0.000834 +P 14.65104 11.72196 8.78172 0.002604 0.000718 0.001624 +P 14.65104 8.78172 11.72196 0.002604 0.001624 0.000718 +P 11.72196 14.65104 8.78172 0.000718 0.002604 0.001624 +P 11.72196 8.78172 14.65104 0.000718 0.001624 0.002604 +P 8.78172 14.65104 11.72196 0.001624 0.002604 0.000718 +P 8.78172 11.72196 14.65104 0.001624 0.000718 0.002604 +P 14.65104 8.77956 5.83931 0.002604 -0.001624 -0.000718 +P 14.65104 5.83931 8.77956 0.002604 -0.000718 -0.001624 +P 8.77956 14.65104 5.83931 -0.001624 0.002604 -0.000718 +P 5.83931 14.65104 8.77956 -0.000718 0.002604 -0.001624 +P 8.77956 5.83931 14.65104 -0.001624 -0.000718 0.002604 +P 5.83931 8.77956 14.65104 -0.000718 -0.001624 0.002604 +P 11.72196 8.77956 2.91023 0.000718 -0.001624 -0.002604 +P 8.77956 11.72196 2.91023 -0.001624 0.000718 -0.002604 +P 11.72196 2.91023 8.77956 0.000718 -0.002604 -0.001624 +P 8.77956 2.91023 11.72196 -0.001624 -0.002604 0.000718 +P 2.91023 11.72196 8.77956 -0.002604 0.000718 -0.001624 +P 2.91023 8.77956 11.72196 -0.002604 -0.001624 0.000718 +P 8.78172 5.83931 2.91023 0.001624 -0.000718 -0.002604 +P 8.78172 2.91023 5.83931 0.001624 -0.002604 -0.000718 +P 5.83931 8.78172 2.91023 -0.000718 0.001624 -0.002604 +P 5.83931 2.91023 8.78172 -0.000718 -0.002604 0.001624 +P 2.91023 8.78172 5.83931 -0.002604 0.001624 -0.000718 +P 2.91023 5.83931 8.78172 -0.002604 -0.000718 0.001624 +P 14.64609 14.64609 11.71481 -0.004173 -0.004173 -0.001514 +P 14.64609 11.71481 14.64609 -0.004173 -0.001514 -0.004173 +P 11.71481 14.64609 14.64609 -0.001514 -0.004173 -0.004173 +P -0.0 8.78064 8.78064 0.0 0.0 0.0 +P 14.63618 14.63618 5.84969 0.000106 0.000106 0.000418 +P 14.63618 5.84969 14.63618 0.000106 0.000418 0.000106 +P 8.78064 -0.0 8.78064 0.0 0.0 0.0 +P 8.78064 8.78064 0.0 0.0 0.0 0.0 +P 5.84969 14.63618 14.63618 0.000418 0.000106 0.000106 +P 14.63618 11.71158 2.92509 0.000106 -0.000418 -0.000106 +P 11.71158 14.63618 2.92509 -0.000418 0.000106 -0.000106 +P 14.63618 2.92509 11.71158 0.000106 -0.000106 -0.000418 +P 11.71158 2.92509 14.63618 -0.000418 -0.000106 0.000106 +P 2.92509 14.63618 11.71158 -0.000106 0.000106 -0.000418 +P 14.64609 5.84647 2.91519 -0.004173 0.001514 0.004173 +P 2.92509 11.71158 14.63618 -0.000106 -0.000418 0.000106 +P 14.64609 2.91519 5.84647 -0.004173 0.004173 0.001514 +P 5.84647 14.64609 2.91519 0.001514 -0.004173 0.004173 +P 2.91519 14.64609 5.84647 0.004173 -0.004173 0.001514 +P 5.84647 2.91519 14.64609 0.001514 0.004173 -0.004173 +P 2.91519 5.84647 14.64609 0.004173 0.001514 -0.004173 +P 11.71481 2.91519 2.91519 -0.001514 0.004173 0.004173 +P 2.91519 11.71481 2.91519 0.004173 -0.001514 0.004173 +P 2.91519 2.91519 11.71481 0.004173 0.004173 -0.001514 +P 5.84969 2.92509 2.92509 0.000418 -0.000106 -0.000106 +P 2.92509 5.84969 2.92509 -0.000106 0.000418 -0.000106 +P 2.92509 2.92509 5.84969 -0.000106 -0.000106 0.000418 +P 0.00056 11.70991 11.70991 -3.3e-5 0.000984 0.000984 +P 11.70991 0.00056 11.70991 0.000984 -3.3e-5 0.000984 +P 11.70991 11.70991 0.00056 0.000984 0.000984 -3.3e-5 +P 17.56071 11.70991 5.85137 3.3e-5 0.000984 -0.000984 +P 17.56071 5.85137 11.70991 3.3e-5 -0.000984 0.000984 +P 11.70991 17.56071 5.85137 0.000984 3.3e-5 -0.000984 +P 11.70991 5.85137 17.56071 0.000984 -0.000984 3.3e-5 +P 5.85137 17.56071 11.70991 -0.000984 3.3e-5 0.000984 +P 0.00056 5.85137 5.85137 -3.3e-5 -0.000984 -0.000984 +P 5.85137 11.70991 17.56071 -0.000984 0.000984 3.3e-5 +P 5.85137 0.00056 5.85137 -0.000984 -3.3e-5 -0.000984 +P 5.85137 5.85137 0.00056 -0.000984 -0.000984 -3.3e-5 +P -0.0 14.64258 8.78064 0.0 0.002501 0.0 +P 14.64258 -0.0 8.78064 0.002501 0.0 0.0 +P -0.0 8.78064 14.64258 0.0 0.0 0.002501 +P 14.64258 8.78064 0.0 0.002501 0.0 0.0 +P 8.78064 -0.0 14.64258 0.0 0.0 0.002501 +P 8.78064 14.64258 0.0 0.0 0.002501 0.0 +P -0.0 8.78064 2.91869 0.0 0.0 -0.002501 +P -0.0 2.91869 8.78064 0.0 -0.002501 0.0 +P 8.78064 -0.0 2.91869 0.0 0.0 -0.002501 +P 2.91869 -0.0 8.78064 -0.002501 0.0 0.0 +P 8.78064 2.91869 0.0 0.0 -0.002501 0.0 +P 2.91869 8.78064 0.0 -0.002501 0.0 0.0 +P 0.00098 14.63706 14.63706 -0.000688 -0.000825 -0.000825 +P 14.63706 0.00098 14.63706 -0.000825 -0.000688 -0.000825 +P 14.63706 14.63706 0.00098 -0.000825 -0.000825 -0.000688 +P 17.56029 14.63706 2.92422 0.000688 -0.000825 0.000825 +P 14.63706 17.56029 2.92422 -0.000825 0.000688 0.000825 +P 17.56029 2.92422 14.63706 0.000688 0.000825 -0.000825 +P 14.63706 2.92422 17.56029 -0.000825 0.000825 0.000688 +P 2.92422 17.56029 14.63706 0.000825 0.000688 -0.000825 +P 2.92422 14.63706 17.56029 0.000825 -0.000825 0.000688 +P 0.00098 2.92422 2.92422 -0.000688 0.000825 0.000825 +P 2.92422 0.00098 2.92422 0.000825 -0.000688 0.000825 +P 2.92422 2.92422 0.00098 0.000825 0.000825 -0.000688 +P -0.0 -0.0 11.71317 0.0 0.0 -0.001174 +P -0.0 11.71317 0.0 0.0 -0.001174 0.0 +P 11.71317 -0.0 0.0 -0.001174 0.0 0.0 +P -0.0 -0.0 5.84811 0.0 0.0 0.001174 +P -0.0 5.84811 0.0 0.0 0.001174 0.0 +P 5.84811 -0.0 0.0 0.001174 0.0 0.0 +P -0.0 -0.0 0.0 0.0 0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89346685 stress="-6.41768 0.0 0.0 0.0 -6.41768 -0.0 0.0 -0.0 -6.41768" pbc="T T T" +In 10.29824 10.29824 10.29824 0.008838 0.008838 0.008838 +In 10.29824 7.26303 7.26303 0.008838 -0.008838 -0.008838 +In 7.26303 10.29824 7.26303 -0.008838 0.008838 -0.008838 +In 7.26303 7.26303 10.29824 -0.008838 -0.008838 0.008838 +In 13.20981 10.25926 7.30201 -0.000207 -0.002256 0.002256 +In 13.20981 7.30201 10.25926 -0.000207 0.002256 -0.002256 +In 10.25926 13.20981 7.30201 -0.002256 -0.000207 0.002256 +In 10.25926 7.30201 13.20981 -0.002256 0.002256 -0.000207 +In 7.30201 13.20981 10.25926 0.002256 -0.000207 -0.002256 +In 7.30201 10.25926 13.20981 0.002256 -0.002256 -0.000207 +In 10.25926 10.25926 4.35147 -0.002256 -0.002256 0.000207 +In 10.25926 4.35147 10.25926 -0.002256 0.000207 -0.002256 +In 4.35147 10.25926 10.25926 0.000207 -0.002256 -0.002256 +In 7.30201 7.30201 4.35147 0.002256 0.002256 0.000207 +In 7.30201 4.35147 7.30201 0.002256 0.000207 0.002256 +In 4.35147 7.30201 7.30201 0.000207 0.002256 0.002256 +In 13.19412 13.19412 10.23778 -0.008003 -0.008003 0.005625 +In 13.19412 10.23778 13.19412 -0.008003 0.005625 -0.008003 +In 10.23778 13.19412 13.19412 0.005625 -0.008003 -0.008003 +In 13.19412 7.32349 4.36715 -0.008003 -0.005625 0.008003 +In 13.19412 4.36715 7.32349 -0.008003 0.008003 -0.005625 +In 7.32349 13.19412 4.36715 -0.005625 -0.008003 0.008003 +In 4.36715 13.19412 7.32349 0.008003 -0.008003 -0.005625 +In 7.32349 4.36715 13.19412 -0.005625 0.008003 -0.008003 +In 4.36715 7.32349 13.19412 0.008003 -0.005625 -0.008003 +In 10.23778 4.36715 4.36715 0.005625 0.008003 0.008003 +In 4.36715 10.23778 4.36715 0.008003 0.005625 0.008003 +In 4.36715 4.36715 10.23778 0.008003 0.008003 0.005625 +In 16.10106 10.24577 10.24577 0.00148 0.001567 0.001567 +In 10.24577 16.10106 10.24577 0.001567 0.00148 0.001567 +In 10.24577 10.24577 16.10106 0.001567 0.001567 0.00148 +In 16.10106 7.3155 7.3155 0.00148 -0.001567 -0.001567 +In 13.17109 13.17109 4.39018 -0.002306 -0.002306 0.002306 +In 13.17109 4.39018 13.17109 -0.002306 0.002306 -0.002306 +In 7.3155 16.10106 7.3155 -0.001567 0.00148 -0.001567 +In 7.3155 7.3155 16.10106 -0.001567 -0.001567 0.00148 +In 4.39018 13.17109 13.17109 0.002306 -0.002306 -0.002306 +In 10.24577 7.3155 1.46022 0.001567 -0.001567 -0.00148 +In 7.3155 10.24577 1.46022 -0.001567 0.001567 -0.00148 +In 10.24577 1.46022 7.3155 0.001567 -0.00148 -0.001567 +In 7.3155 1.46022 10.24577 -0.001567 -0.00148 0.001567 +In 1.46022 10.24577 7.3155 -0.00148 0.001567 -0.001567 +In 1.46022 7.3155 10.24577 -0.00148 -0.001567 0.001567 +In 4.39018 4.39018 4.39018 0.002306 0.002306 0.002306 +In 16.10591 13.18202 7.31293 0.001383 0.002573 0.004023 +In 13.18202 16.10591 7.31293 0.002573 0.001383 0.004023 +In 16.10591 7.31293 13.18202 0.001383 0.004023 0.002573 +In 13.18202 7.31293 16.10591 0.002573 0.004023 0.001383 +In 7.31293 16.10591 13.18202 0.004023 0.001383 0.002573 +In 7.31293 13.18202 16.10591 0.004023 0.002573 0.001383 +In 16.10591 10.24834 4.37926 0.001383 -0.004023 -0.002573 +In 16.10591 4.37926 10.24834 0.001383 -0.002573 -0.004023 +In 10.24834 16.10591 4.37926 -0.004023 0.001383 -0.002573 +In 10.24834 4.37926 16.10591 -0.004023 -0.002573 0.001383 +In 4.37926 16.10591 10.24834 -0.002573 0.001383 -0.004023 +In 4.37926 10.24834 16.10591 -0.002573 -0.004023 0.001383 +In 13.18202 10.24834 1.45537 0.002573 -0.004023 -0.001383 +In 10.24834 13.18202 1.45537 -0.004023 0.002573 -0.001383 +In 13.18202 1.45537 10.24834 0.002573 -0.001383 -0.004023 +In 10.24834 1.45537 13.18202 -0.004023 -0.001383 0.002573 +In 1.45537 13.18202 10.24834 -0.001383 0.002573 -0.004023 +In 1.45537 10.24834 13.18202 -0.001383 -0.004023 0.002573 +In 7.31293 4.37926 1.45537 0.004023 -0.002573 -0.001383 +In 7.31293 1.45537 4.37926 0.004023 -0.001383 -0.002573 +In 4.37926 7.31293 1.45537 -0.002573 0.004023 -0.001383 +In 4.37926 1.45537 7.31293 -0.002573 -0.001383 0.004023 +In 1.45537 7.31293 4.37926 -0.001383 0.004023 -0.002573 +In 1.45537 4.37926 7.31293 -0.001383 -0.002573 0.004023 +In 16.10265 13.17358 13.17358 -0.002664 0.001357 0.001357 +In 13.17358 16.10265 13.17358 0.001357 -0.002664 0.001357 +In 13.17358 13.17358 16.10265 0.001357 0.001357 -0.002664 +In 16.10265 4.38769 4.38769 -0.002664 -0.001357 -0.001357 +In 4.38769 16.10265 4.38769 -0.001357 -0.002664 -0.001357 +In 4.38769 4.38769 16.10265 -0.001357 -0.001357 -0.002664 +In 13.17358 4.38769 1.45862 0.001357 -0.001357 0.002664 +In 13.17358 1.45862 4.38769 0.001357 0.002664 -0.001357 +In 4.38769 13.17358 1.45862 -0.001357 0.001357 0.002664 +In 1.45862 13.17358 4.38769 0.002664 0.001357 -0.001357 +In 4.38769 1.45862 13.17358 -0.001357 0.002664 0.001357 +In 1.45862 4.38769 13.17358 0.002664 -0.001357 0.001357 +In 16.10372 16.10372 10.24506 -0.001236 -0.001236 0.002226 +In 16.10372 10.24506 16.10372 -0.001236 0.002226 -0.001236 +In 10.24506 16.10372 16.10372 0.002226 -0.001236 -0.001236 +In 16.10372 7.31621 1.45756 -0.001236 -0.002226 0.001236 +In 16.10372 1.45756 7.31621 -0.001236 0.001236 -0.002226 +In 7.31621 16.10372 1.45756 -0.002226 -0.001236 0.001236 +In 1.45756 16.10372 7.31621 0.001236 -0.001236 -0.002226 +In 7.31621 1.45756 16.10372 -0.002226 0.001236 -0.001236 +In 1.45756 7.31621 16.10372 0.001236 -0.002226 -0.001236 +In 10.24506 1.45756 1.45756 0.002226 0.001236 0.001236 +In 1.45756 10.24506 1.45756 0.001236 0.002226 0.001236 +In 1.45756 1.45756 10.24506 0.001236 0.001236 0.002226 +In 16.09812 16.09812 4.38731 0.001504 0.001504 -0.000432 +In 16.09812 4.38731 16.09812 0.001504 -0.000432 0.001504 +In 16.09812 13.17397 1.46316 0.001504 0.000432 -0.001504 +In 13.17397 16.09812 1.46316 0.000432 0.001504 -0.001504 +In 4.38731 16.09812 16.09812 -0.000432 0.001504 0.001504 +In 16.09812 1.46316 13.17397 0.001504 -0.001504 0.000432 +In 13.17397 1.46316 16.09812 0.000432 -0.001504 0.001504 +In 1.46316 16.09812 13.17397 -0.001504 0.001504 0.000432 +In 1.46316 13.17397 16.09812 -0.001504 0.000432 0.001504 +In 4.38731 1.46316 1.46316 -0.000432 -0.001504 -0.001504 +In 1.46316 4.38731 1.46316 -0.001504 -0.000432 -0.001504 +In 1.46316 1.46316 4.38731 -0.001504 -0.001504 -0.000432 +In 16.09883 16.09883 16.09883 -0.000466 -0.000466 -0.000466 +In 16.09883 1.46244 1.46244 -0.000466 0.000466 0.000466 +In 1.46244 16.09883 1.46244 0.000466 -0.000466 0.000466 +In 1.46244 1.46244 16.09883 0.000466 0.000466 -0.000466 +P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +P 11.78801 8.78064 8.78064 0.031153 -0.0 -0.0 +P 8.78064 11.78801 8.78064 -0.0 0.031153 -0.0 +P 8.78064 8.78064 11.78801 -0.0 -0.0 0.031153 +P 8.78064 8.78064 5.77327 -0.0 -0.0 -0.031153 +P 8.78064 5.77327 8.78064 -0.0 -0.031153 -0.0 +P 5.77327 8.78064 8.78064 -0.031153 -0.0 -0.0 +P 11.7531 11.7531 11.7531 -0.028504 -0.028504 -0.028504 +P 11.70853 11.70853 5.85275 0.003967 0.003967 -0.003967 +P 11.70853 5.85275 11.70853 0.003967 -0.003967 0.003967 +P 5.85275 11.70853 11.70853 -0.003967 0.003967 0.003967 +P 11.7531 5.80818 5.80818 -0.028504 0.028504 0.028504 +P 5.80818 11.7531 5.80818 0.028504 -0.028504 0.028504 +P 5.80818 5.80818 11.7531 0.028504 0.028504 -0.028504 +P 5.85275 5.85275 5.85275 -0.003967 -0.003967 -0.003967 +P 14.65107 11.72196 8.78192 0.006145 0.001906 8.0e-6 +P 14.65107 8.78192 11.72196 0.006145 8.0e-6 0.001906 +P 11.72196 14.65107 8.78192 0.001906 0.006145 8.0e-6 +P 11.72196 8.78192 14.65107 0.001906 8.0e-6 0.006145 +P 8.78192 14.65107 11.72196 8.0e-6 0.006145 0.001906 +P 8.78192 11.72196 14.65107 8.0e-6 0.001906 0.006145 +P 14.65107 8.77935 5.83931 0.006145 -8.0e-6 -0.001906 +P 14.65107 5.83931 8.77935 0.006145 -0.001906 -8.0e-6 +P 8.77935 14.65107 5.83931 -8.0e-6 0.006145 -0.001906 +P 5.83931 14.65107 8.77935 -0.001906 0.006145 -8.0e-6 +P 8.77935 5.83931 14.65107 -8.0e-6 -0.001906 0.006145 +P 5.83931 8.77935 14.65107 -0.001906 -8.0e-6 0.006145 +P 11.72196 8.77935 2.91021 0.001906 -8.0e-6 -0.006145 +P 8.77935 11.72196 2.91021 -8.0e-6 0.001906 -0.006145 +P 11.72196 2.91021 8.77935 0.001906 -0.006145 -8.0e-6 +P 8.77935 2.91021 11.72196 -8.0e-6 -0.006145 0.001906 +P 2.91021 11.72196 8.77935 -0.006145 0.001906 -8.0e-6 +P 2.91021 8.77935 11.72196 -0.006145 -8.0e-6 0.001906 +P 8.78192 5.83931 2.91021 8.0e-6 -0.001906 -0.006145 +P 8.78192 2.91021 5.83931 8.0e-6 -0.006145 -0.001906 +P 5.83931 8.78192 2.91021 -0.001906 8.0e-6 -0.006145 +P 5.83931 2.91021 8.78192 -0.001906 -0.006145 8.0e-6 +P 2.91021 8.78192 5.83931 -0.006145 8.0e-6 -0.001906 +P 2.91021 5.83931 8.78192 -0.006145 -0.001906 8.0e-6 +P 14.64585 14.64585 11.71473 -0.005768 -0.005768 -0.002227 +P 14.64585 11.71473 14.64585 -0.005768 -0.002227 -0.005768 +P 11.71473 14.64585 14.64585 -0.002227 -0.005768 -0.005768 +P -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 +P 14.63625 14.63625 5.84977 -0.001061 -0.001061 -0.000576 +P 14.63625 5.84977 14.63625 -0.001061 -0.000576 -0.001061 +P 8.78064 -0.0 8.78064 -0.0 -0.0 -0.0 +P 8.78064 8.78064 0.0 -0.0 -0.0 -0.0 +P 5.84977 14.63625 14.63625 -0.000576 -0.001061 -0.001061 +P 14.63625 11.7115 2.92503 -0.001061 0.000576 0.001061 +P 11.7115 14.63625 2.92503 0.000576 -0.001061 0.001061 +P 14.63625 2.92503 11.7115 -0.001061 0.001061 0.000576 +P 11.7115 2.92503 14.63625 0.000576 0.001061 -0.001061 +P 2.92503 14.63625 11.7115 0.001061 -0.001061 0.000576 +P 14.64585 5.84655 2.91543 -0.005768 0.002227 0.005768 +P 2.92503 11.7115 14.63625 0.001061 0.000576 -0.001061 +P 14.64585 2.91543 5.84655 -0.005768 0.005768 0.002227 +P 5.84655 14.64585 2.91543 0.002227 -0.005768 0.005768 +P 2.91543 14.64585 5.84655 0.005768 -0.005768 0.002227 +P 5.84655 2.91543 14.64585 0.002227 0.005768 -0.005768 +P 2.91543 5.84655 14.64585 0.005768 0.002227 -0.005768 +P 11.71473 2.91543 2.91543 -0.002227 0.005768 0.005768 +P 2.91543 11.71473 2.91543 0.005768 -0.002227 0.005768 +P 2.91543 2.91543 11.71473 0.005768 0.005768 -0.002227 +P 5.84977 2.92503 2.92503 -0.000576 0.001061 0.001061 +P 2.92503 5.84977 2.92503 0.001061 -0.000576 0.001061 +P 2.92503 2.92503 5.84977 0.001061 0.001061 -0.000576 +P 0.00065 11.71007 11.71007 -0.001932 -0.000853 -0.000853 +P 11.71007 0.00065 11.71007 -0.000853 -0.001932 -0.000853 +P 11.71007 11.71007 0.00065 -0.000853 -0.000853 -0.001932 +P 17.56062 11.71007 5.85121 0.001932 -0.000853 0.000853 +P 17.56062 5.85121 11.71007 0.001932 0.000853 -0.000853 +P 11.71007 17.56062 5.85121 -0.000853 0.001932 0.000853 +P 11.71007 5.85121 17.56062 -0.000853 0.000853 0.001932 +P 5.85121 17.56062 11.71007 0.000853 0.001932 -0.000853 +P 0.00065 5.85121 5.85121 -0.001932 0.000853 0.000853 +P 5.85121 11.71007 17.56062 0.000853 -0.000853 0.001932 +P 5.85121 0.00065 5.85121 0.000853 -0.001932 0.000853 +P 5.85121 5.85121 0.00065 0.000853 0.000853 -0.001932 +P -0.0 14.64305 8.78064 -0.0 -0.00329 -0.0 +P 14.64305 -0.0 8.78064 -0.00329 -0.0 -0.0 +P -0.0 8.78064 14.64305 -0.0 -0.0 -0.00329 +P 14.64305 8.78064 0.0 -0.00329 -0.0 -0.0 +P 8.78064 -0.0 14.64305 -0.0 -0.0 -0.00329 +P 8.78064 14.64305 0.0 -0.0 -0.00329 -0.0 +P -0.0 8.78064 2.91822 -0.0 -0.0 0.00329 +P -0.0 2.91822 8.78064 -0.0 0.00329 -0.0 +P 8.78064 -0.0 2.91822 -0.0 -0.0 0.00329 +P 2.91822 -0.0 8.78064 0.00329 -0.0 -0.0 +P 8.78064 2.91822 0.0 -0.0 0.00329 -0.0 +P 2.91822 8.78064 0.0 0.00329 -0.0 -0.0 +P 0.0009 14.63702 14.63702 -0.000102 -0.001371 -0.001371 +P 14.63702 0.0009 14.63702 -0.001371 -0.000102 -0.001371 +P 14.63702 14.63702 0.0009 -0.001371 -0.001371 -0.000102 +P 17.56037 14.63702 2.92425 0.000102 -0.001371 0.001371 +P 14.63702 17.56037 2.92425 -0.001371 0.000102 0.001371 +P 17.56037 2.92425 14.63702 0.000102 0.001371 -0.001371 +P 14.63702 2.92425 17.56037 -0.001371 0.001371 0.000102 +P 2.92425 17.56037 14.63702 0.001371 0.000102 -0.001371 +P 2.92425 14.63702 17.56037 0.001371 -0.001371 0.000102 +P 0.0009 2.92425 2.92425 -0.000102 0.001371 0.001371 +P 2.92425 0.0009 2.92425 0.001371 -0.000102 0.001371 +P 2.92425 2.92425 0.0009 0.001371 0.001371 -0.000102 +P -0.0 -0.0 11.713 -0.0 -0.0 0.000465 +P -0.0 11.713 0.0 -0.0 0.000465 -0.0 +P 11.713 -0.0 0.0 0.000465 -0.0 -0.0 +P -0.0 -0.0 5.84827 -0.0 -0.0 -0.000465 +P -0.0 5.84827 0.0 -0.0 -0.000465 -0.0 +P 5.84827 -0.0 0.0 -0.000465 -0.0 -0.0 +P -0.0 -0.0 0.0 -0.0 -0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89432247 stress="-6.42274 -0.0 -0.0 -0.0 -6.42274 -0.0 -0.0 -0.0 -6.42274" pbc="T T T" +In 10.29721 10.29721 10.29721 0.007288 0.007288 0.007288 +In 10.29721 7.26407 7.26407 0.007288 -0.007288 -0.007288 +In 7.26407 10.29721 7.26407 -0.007288 0.007288 -0.007288 +In 7.26407 7.26407 10.29721 -0.007288 -0.007288 0.007288 +In 13.21028 10.25938 7.3019 7.2e-5 -0.00115 0.00115 +In 13.21028 7.3019 10.25938 7.2e-5 0.00115 -0.00115 +In 10.25938 13.21028 7.3019 -0.00115 7.2e-5 0.00115 +In 10.25938 7.3019 13.21028 -0.00115 0.00115 7.2e-5 +In 7.3019 13.21028 10.25938 0.00115 7.2e-5 -0.00115 +In 7.3019 10.25938 13.21028 0.00115 -0.00115 7.2e-5 +In 10.25938 10.25938 4.351 -0.00115 -0.00115 -7.2e-5 +In 10.25938 4.351 10.25938 -0.00115 -7.2e-5 -0.00115 +In 4.351 10.25938 10.25938 -7.2e-5 -0.00115 -0.00115 +In 7.3019 7.3019 4.351 0.00115 0.00115 -7.2e-5 +In 7.3019 4.351 7.3019 0.00115 -7.2e-5 0.00115 +In 4.351 7.3019 7.3019 -7.2e-5 0.00115 0.00115 +In 13.1935 13.1935 10.23796 -0.007807 -0.007807 0.004025 +In 13.1935 10.23796 13.1935 -0.007807 0.004025 -0.007807 +In 10.23796 13.1935 13.1935 0.004025 -0.007807 -0.007807 +In 13.1935 7.32331 4.36777 -0.007807 -0.004025 0.007807 +In 13.1935 4.36777 7.32331 -0.007807 0.007807 -0.004025 +In 7.32331 13.1935 4.36777 -0.004025 -0.007807 0.007807 +In 4.36777 13.1935 7.32331 0.007807 -0.007807 -0.004025 +In 7.32331 4.36777 13.1935 -0.004025 0.007807 -0.007807 +In 4.36777 7.32331 13.1935 0.007807 -0.004025 -0.007807 +In 10.23796 4.36777 4.36777 0.004025 0.007807 0.007807 +In 4.36777 10.23796 4.36777 0.007807 0.004025 0.007807 +In 4.36777 4.36777 10.23796 0.007807 0.007807 0.004025 +In 16.10128 10.24581 10.24581 0.00077 0.001292 0.001292 +In 10.24581 16.10128 10.24581 0.001292 0.00077 0.001292 +In 10.24581 10.24581 16.10128 0.001292 0.001292 0.00077 +In 16.10128 7.31547 7.31547 0.00077 -0.001292 -0.001292 +In 13.17106 13.17106 4.39022 -0.001765 -0.001765 0.001765 +In 13.17106 4.39022 13.17106 -0.001765 0.001765 -0.001765 +In 7.31547 16.10128 7.31547 -0.001292 0.00077 -0.001292 +In 7.31547 7.31547 16.10128 -0.001292 -0.001292 0.00077 +In 4.39022 13.17106 13.17106 0.001765 -0.001765 -0.001765 +In 10.24581 7.31547 1.46 0.001292 -0.001292 -0.00077 +In 7.31547 10.24581 1.46 -0.001292 0.001292 -0.00077 +In 10.24581 1.46 7.31547 0.001292 -0.00077 -0.001292 +In 7.31547 1.46 10.24581 -0.001292 -0.00077 0.001292 +In 1.46 10.24581 7.31547 -0.00077 0.001292 -0.001292 +In 1.46 7.31547 10.24581 -0.00077 -0.001292 0.001292 +In 4.39022 4.39022 4.39022 0.001765 0.001765 0.001765 +In 16.10601 13.1821 7.31296 0.001332 0.002793 0.003749 +In 13.1821 16.10601 7.31296 0.002793 0.001332 0.003749 +In 16.10601 7.31296 13.1821 0.001332 0.003749 0.002793 +In 13.1821 7.31296 16.10601 0.002793 0.003749 0.001332 +In 7.31296 16.10601 13.1821 0.003749 0.001332 0.002793 +In 7.31296 13.1821 16.10601 0.003749 0.002793 0.001332 +In 16.10601 10.24832 4.37918 0.001332 -0.003749 -0.002793 +In 16.10601 4.37918 10.24832 0.001332 -0.002793 -0.003749 +In 10.24832 16.10601 4.37918 -0.003749 0.001332 -0.002793 +In 10.24832 4.37918 16.10601 -0.003749 -0.002793 0.001332 +In 4.37918 16.10601 10.24832 -0.002793 0.001332 -0.003749 +In 4.37918 10.24832 16.10601 -0.002793 -0.003749 0.001332 +In 13.1821 10.24832 1.45526 0.002793 -0.003749 -0.001332 +In 10.24832 13.1821 1.45526 -0.003749 0.002793 -0.001332 +In 13.1821 1.45526 10.24832 0.002793 -0.001332 -0.003749 +In 10.24832 1.45526 13.1821 -0.003749 -0.001332 0.002793 +In 1.45526 13.1821 10.24832 -0.001332 0.002793 -0.003749 +In 1.45526 10.24832 13.1821 -0.001332 -0.003749 0.002793 +In 7.31296 4.37918 1.45526 0.003749 -0.002793 -0.001332 +In 7.31296 1.45526 4.37918 0.003749 -0.001332 -0.002793 +In 4.37918 7.31296 1.45526 -0.002793 0.003749 -0.001332 +In 4.37918 1.45526 7.31296 -0.002793 -0.001332 0.003749 +In 1.45526 7.31296 4.37918 -0.001332 0.003749 -0.002793 +In 1.45526 4.37918 7.31296 -0.001332 -0.002793 0.003749 +In 16.10246 13.17357 13.17357 -0.002027 0.001139 0.001139 +In 13.17357 16.10246 13.17357 0.001139 -0.002027 0.001139 +In 13.17357 13.17357 16.10246 0.001139 0.001139 -0.002027 +In 16.10246 4.3877 4.3877 -0.002027 -0.001139 -0.001139 +In 4.3877 16.10246 4.3877 -0.001139 -0.002027 -0.001139 +In 4.3877 4.3877 16.10246 -0.001139 -0.001139 -0.002027 +In 13.17357 4.3877 1.45882 0.001139 -0.001139 0.002027 +In 13.17357 1.45882 4.3877 0.001139 0.002027 -0.001139 +In 4.3877 13.17357 1.45882 -0.001139 0.001139 0.002027 +In 1.45882 13.17357 4.3877 0.002027 0.001139 -0.001139 +In 4.3877 1.45882 13.17357 -0.001139 0.002027 0.001139 +In 1.45882 4.3877 13.17357 0.002027 -0.001139 0.001139 +In 16.10353 16.10353 10.24534 -0.001164 -0.001164 0.000272 +In 16.10353 10.24534 16.10353 -0.001164 0.000272 -0.001164 +In 10.24534 16.10353 16.10353 0.000272 -0.001164 -0.001164 +In 16.10353 7.31594 1.45775 -0.001164 -0.000272 0.001164 +In 16.10353 1.45775 7.31594 -0.001164 0.001164 -0.000272 +In 7.31594 16.10353 1.45775 -0.000272 -0.001164 0.001164 +In 1.45775 16.10353 7.31594 0.001164 -0.001164 -0.000272 +In 7.31594 1.45775 16.10353 -0.000272 0.001164 -0.001164 +In 1.45775 7.31594 16.10353 0.001164 -0.000272 -0.001164 +In 10.24534 1.45775 1.45775 0.000272 0.001164 0.001164 +In 1.45775 10.24534 1.45775 0.001164 0.000272 0.001164 +In 1.45775 1.45775 10.24534 0.001164 0.001164 0.000272 +In 16.09816 16.09816 4.38736 0.001029 0.001029 -0.000623 +In 16.09816 4.38736 16.09816 0.001029 -0.000623 0.001029 +In 16.09816 13.17392 1.46311 0.001029 0.000623 -0.001029 +In 13.17392 16.09816 1.46311 0.000623 0.001029 -0.001029 +In 4.38736 16.09816 16.09816 -0.000623 0.001029 0.001029 +In 16.09816 1.46311 13.17392 0.001029 -0.001029 0.000623 +In 13.17392 1.46311 16.09816 0.000623 -0.001029 0.001029 +In 1.46311 16.09816 13.17392 -0.001029 0.001029 0.000623 +In 1.46311 13.17392 16.09816 -0.001029 0.000623 0.001029 +In 4.38736 1.46311 1.46311 -0.000623 -0.001029 -0.001029 +In 1.46311 4.38736 1.46311 -0.001029 -0.000623 -0.001029 +In 1.46311 1.46311 4.38736 -0.001029 -0.001029 -0.000623 +In 16.09884 16.09884 16.09884 -0.000854 -0.000854 -0.000854 +In 16.09884 1.46243 1.46243 -0.000854 0.000854 0.000854 +In 1.46243 16.09884 1.46243 0.000854 -0.000854 0.000854 +In 1.46243 1.46243 16.09884 0.000854 0.000854 -0.000854 +P 8.78064 8.78064 8.78064 0.0 0.0 0.0 +P 11.78934 8.78064 8.78064 0.027236 0.0 0.0 +P 8.78064 11.78934 8.78064 0.0 0.027236 0.0 +P 8.78064 8.78064 11.78934 0.0 0.0 0.027236 +P 8.78064 8.78064 5.77193 0.0 0.0 -0.027236 +P 8.78064 5.77193 8.78064 0.0 -0.027236 0.0 +P 5.77193 8.78064 8.78064 -0.027236 0.0 0.0 +P 11.75126 11.75126 11.75126 -0.019108 -0.019108 -0.019108 +P 11.70858 11.70858 5.8527 0.002866 0.002866 -0.002866 +P 11.70858 5.8527 11.70858 0.002866 -0.002866 0.002866 +P 5.8527 11.70858 11.70858 -0.002866 0.002866 0.002866 +P 11.75126 5.81002 5.81002 -0.019108 0.019108 0.019108 +P 5.81002 11.75126 5.81002 0.019108 -0.019108 0.019108 +P 5.81002 5.81002 11.75126 0.019108 0.019108 -0.019108 +P 5.8527 5.8527 5.8527 -0.002866 -0.002866 -0.002866 +P 14.65137 11.72205 8.78202 0.004547 0.002079 5.0e-5 +P 14.65137 8.78202 11.72205 0.004547 5.0e-5 0.002079 +P 11.72205 14.65137 8.78202 0.002079 0.004547 5.0e-5 +P 11.72205 8.78202 14.65137 0.002079 5.0e-5 0.004547 +P 8.78202 14.65137 11.72205 5.0e-5 0.004547 0.002079 +P 8.78202 11.72205 14.65137 5.0e-5 0.002079 0.004547 +P 14.65137 8.77926 5.83922 0.004547 -5.0e-5 -0.002079 +P 14.65137 5.83922 8.77926 0.004547 -0.002079 -5.0e-5 +P 8.77926 14.65137 5.83922 -5.0e-5 0.004547 -0.002079 +P 5.83922 14.65137 8.77926 -0.002079 0.004547 -5.0e-5 +P 8.77926 5.83922 14.65137 -5.0e-5 -0.002079 0.004547 +P 5.83922 8.77926 14.65137 -0.002079 -5.0e-5 0.004547 +P 11.72205 8.77926 2.9099 0.002079 -5.0e-5 -0.004547 +P 8.77926 11.72205 2.9099 -5.0e-5 0.002079 -0.004547 +P 11.72205 2.9099 8.77926 0.002079 -0.004547 -5.0e-5 +P 8.77926 2.9099 11.72205 -5.0e-5 -0.004547 0.002079 +P 2.9099 11.72205 8.77926 -0.004547 0.002079 -5.0e-5 +P 2.9099 8.77926 11.72205 -0.004547 -5.0e-5 0.002079 +P 8.78202 5.83922 2.9099 5.0e-5 -0.002079 -0.004547 +P 8.78202 2.9099 5.83922 5.0e-5 -0.004547 -0.002079 +P 5.83922 8.78202 2.9099 -0.002079 5.0e-5 -0.004547 +P 5.83922 2.9099 8.78202 -0.002079 -0.004547 5.0e-5 +P 2.9099 8.78202 5.83922 -0.004547 5.0e-5 -0.002079 +P 2.9099 5.83922 8.78202 -0.004547 -0.002079 5.0e-5 +P 14.64546 14.64546 11.71458 -0.005827 -0.005827 -0.001496 +P 14.64546 11.71458 14.64546 -0.005827 -0.001496 -0.005827 +P 11.71458 14.64546 14.64546 -0.001496 -0.005827 -0.005827 +P -0.0 8.78064 8.78064 0.0 0.0 0.0 +P 14.63623 14.63623 5.84978 -0.000769 -0.000769 -0.000544 +P 14.63623 5.84978 14.63623 -0.000769 -0.000544 -0.000769 +P 8.78064 -0.0 8.78064 0.0 0.0 0.0 +P 8.78064 8.78064 0.0 0.0 0.0 0.0 +P 5.84978 14.63623 14.63623 -0.000544 -0.000769 -0.000769 +P 14.63623 11.71149 2.92505 -0.000769 0.000544 0.000769 +P 11.71149 14.63623 2.92505 0.000544 -0.000769 0.000769 +P 14.63623 2.92505 11.71149 -0.000769 0.000769 0.000544 +P 11.71149 2.92505 14.63623 0.000544 0.000769 -0.000769 +P 2.92505 14.63623 11.71149 0.000769 -0.000769 0.000544 +P 14.64546 5.84669 2.91582 -0.005827 0.001496 0.005827 +P 2.92505 11.71149 14.63623 0.000769 0.000544 -0.000769 +P 14.64546 2.91582 5.84669 -0.005827 0.005827 0.001496 +P 5.84669 14.64546 2.91582 0.001496 -0.005827 0.005827 +P 2.91582 14.64546 5.84669 0.005827 -0.005827 0.001496 +P 5.84669 2.91582 14.64546 0.001496 0.005827 -0.005827 +P 2.91582 5.84669 14.64546 0.005827 0.001496 -0.005827 +P 11.71458 2.91582 2.91582 -0.001496 0.005827 0.005827 +P 2.91582 11.71458 2.91582 0.005827 -0.001496 0.005827 +P 2.91582 2.91582 11.71458 0.005827 0.005827 -0.001496 +P 5.84978 2.92505 2.92505 -0.000544 0.000769 0.000769 +P 2.92505 5.84978 2.92505 0.000769 -0.000544 0.000769 +P 2.92505 2.92505 5.84978 0.000769 0.000769 -0.000544 +P 0.00061 11.71011 11.71011 -0.001137 -0.000332 -0.000332 +P 11.71011 0.00061 11.71011 -0.000332 -0.001137 -0.000332 +P 11.71011 11.71011 0.00061 -0.000332 -0.000332 -0.001137 +P 17.56067 11.71011 5.85117 0.001137 -0.000332 0.000332 +P 17.56067 5.85117 11.71011 0.001137 0.000332 -0.000332 +P 11.71011 17.56067 5.85117 -0.000332 0.001137 0.000332 +P 11.71011 5.85117 17.56067 -0.000332 0.000332 0.001137 +P 5.85117 17.56067 11.71011 0.000332 0.001137 -0.000332 +P 0.00061 5.85117 5.85117 -0.001137 0.000332 0.000332 +P 5.85117 11.71011 17.56067 0.000332 -0.000332 0.001137 +P 5.85117 0.00061 5.85117 0.000332 -0.001137 0.000332 +P 5.85117 5.85117 0.00061 0.000332 0.000332 -0.001137 +P -0.0 14.64312 8.78064 0.0 -0.002235 0.0 +P 14.64312 -0.0 8.78064 -0.002235 0.0 0.0 +P -0.0 8.78064 14.64312 0.0 0.0 -0.002235 +P 14.64312 8.78064 0.0 -0.002235 0.0 0.0 +P 8.78064 -0.0 14.64312 0.0 0.0 -0.002235 +P 8.78064 14.64312 0.0 0.0 -0.002235 0.0 +P -0.0 8.78064 2.91815 0.0 0.0 0.002235 +P -0.0 2.91815 8.78064 0.0 0.002235 0.0 +P 8.78064 -0.0 2.91815 0.0 0.0 0.002235 +P 2.91815 -0.0 8.78064 0.002235 0.0 0.0 +P 8.78064 2.91815 0.0 0.0 0.002235 0.0 +P 2.91815 8.78064 0.0 0.002235 0.0 0.0 +P 0.00086 14.63694 14.63694 -0.000141 -0.000849 -0.000849 +P 14.63694 0.00086 14.63694 -0.000849 -0.000141 -0.000849 +P 14.63694 14.63694 0.00086 -0.000849 -0.000849 -0.000141 +P 17.56042 14.63694 2.92433 0.000141 -0.000849 0.000849 +P 14.63694 17.56042 2.92433 -0.000849 0.000141 0.000849 +P 17.56042 2.92433 14.63694 0.000141 0.000849 -0.000849 +P 14.63694 2.92433 17.56042 -0.000849 0.000849 0.000141 +P 2.92433 17.56042 14.63694 0.000849 0.000141 -0.000849 +P 2.92433 14.63694 17.56042 0.000849 -0.000849 0.000141 +P 0.00086 2.92433 2.92433 -0.000141 0.000849 0.000849 +P 2.92433 0.00086 2.92433 0.000849 -0.000141 0.000849 +P 2.92433 2.92433 0.00086 0.000849 0.000849 -0.000141 +P -0.0 -0.0 11.71294 0.0 0.0 0.00092 +P -0.0 11.71294 0.0 0.0 0.00092 0.0 +P 11.71294 -0.0 0.0 0.00092 0.0 0.0 +P -0.0 -0.0 5.84833 0.0 0.0 -0.00092 +P -0.0 5.84833 0.0 0.0 -0.00092 0.0 +P 5.84833 -0.0 0.0 -0.00092 0.0 0.0 +P -0.0 -0.0 0.0 0.0 0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89549087 stress="-6.40446 0.0 -0.0 0.0 -6.40446 0.0 -0.0 0.0 -6.40446" pbc="T T T" +In 10.2941 10.2941 10.2941 0.002599 0.002599 0.002599 +In 10.2941 7.26717 7.26717 0.002599 -0.002599 -0.002599 +In 7.26717 10.2941 7.26717 -0.002599 0.002599 -0.002599 +In 7.26717 7.26717 10.2941 -0.002599 -0.002599 0.002599 +In 13.2117 10.25972 7.30155 0.002225 0.002688 -0.002688 +In 13.2117 7.30155 10.25972 0.002225 -0.002688 0.002688 +In 10.25972 13.2117 7.30155 0.002688 0.002225 -0.002688 +In 10.25972 7.30155 13.2117 0.002688 -0.002688 0.002225 +In 7.30155 13.2117 10.25972 -0.002688 0.002225 0.002688 +In 7.30155 10.25972 13.2117 -0.002688 0.002688 0.002225 +In 10.25972 10.25972 4.34958 0.002688 0.002688 -0.002225 +In 10.25972 4.34958 10.25972 0.002688 -0.002225 0.002688 +In 4.34958 10.25972 10.25972 -0.002225 0.002688 0.002688 +In 7.30155 7.30155 4.34958 -0.002688 -0.002688 -0.002225 +In 7.30155 4.34958 7.30155 -0.002688 -0.002225 -0.002688 +In 4.34958 7.30155 7.30155 -0.002225 -0.002688 -0.002688 +In 13.19163 13.19163 10.23851 -0.008718 -0.008718 -0.000543 +In 13.19163 10.23851 13.19163 -0.008718 -0.000543 -0.008718 +In 10.23851 13.19163 13.19163 -0.000543 -0.008718 -0.008718 +In 13.19163 7.32276 4.36964 -0.008718 0.000543 0.008718 +In 13.19163 4.36964 7.32276 -0.008718 0.008718 0.000543 +In 7.32276 13.19163 4.36964 0.000543 -0.008718 0.008718 +In 4.36964 13.19163 7.32276 0.008718 -0.008718 0.000543 +In 7.32276 4.36964 13.19163 0.000543 0.008718 -0.008718 +In 4.36964 7.32276 13.19163 0.008718 0.000543 -0.008718 +In 10.23851 4.36964 4.36964 -0.000543 0.008718 0.008718 +In 4.36964 10.23851 4.36964 0.008718 -0.000543 0.008718 +In 4.36964 4.36964 10.23851 0.008718 0.008718 -0.000543 +In 16.10195 10.24592 10.24592 -0.001413 0.000441 0.000441 +In 10.24592 16.10195 10.24592 0.000441 -0.001413 0.000441 +In 10.24592 10.24592 16.10195 0.000441 0.000441 -0.001413 +In 16.10195 7.31536 7.31536 -0.001413 -0.000441 -0.000441 +In 13.17095 13.17095 4.39032 -0.000202 -0.000202 0.000202 +In 13.17095 4.39032 13.17095 -0.000202 0.000202 -0.000202 +In 7.31536 16.10195 7.31536 -0.000441 -0.001413 -0.000441 +In 7.31536 7.31536 16.10195 -0.000441 -0.000441 -0.001413 +In 4.39032 13.17095 13.17095 0.000202 -0.000202 -0.000202 +In 10.24592 7.31536 1.45933 0.000441 -0.000441 0.001413 +In 7.31536 10.24592 1.45933 -0.000441 0.000441 0.001413 +In 10.24592 1.45933 7.31536 0.000441 0.001413 -0.000441 +In 7.31536 1.45933 10.24592 -0.000441 0.001413 0.000441 +In 1.45933 10.24592 7.31536 0.001413 0.000441 -0.000441 +In 1.45933 7.31536 10.24592 0.001413 -0.000441 0.000441 +In 4.39032 4.39032 4.39032 0.000202 0.000202 0.000202 +In 16.10632 13.18233 7.31305 0.00068 0.002924 0.002406 +In 13.18233 16.10632 7.31305 0.002924 0.00068 0.002406 +In 16.10632 7.31305 13.18233 0.00068 0.002406 0.002924 +In 13.18233 7.31305 16.10632 0.002924 0.002406 0.00068 +In 7.31305 16.10632 13.18233 0.002406 0.00068 0.002924 +In 7.31305 13.18233 16.10632 0.002406 0.002924 0.00068 +In 16.10632 10.24823 4.37894 0.00068 -0.002406 -0.002924 +In 16.10632 4.37894 10.24823 0.00068 -0.002924 -0.002406 +In 10.24823 16.10632 4.37894 -0.002406 0.00068 -0.002924 +In 10.24823 4.37894 16.10632 -0.002406 -0.002924 0.00068 +In 4.37894 16.10632 10.24823 -0.002924 0.00068 -0.002406 +In 4.37894 10.24823 16.10632 -0.002924 -0.002406 0.00068 +In 13.18233 10.24823 1.45495 0.002924 -0.002406 -0.00068 +In 10.24823 13.18233 1.45495 -0.002406 0.002924 -0.00068 +In 13.18233 1.45495 10.24823 0.002924 -0.00068 -0.002406 +In 10.24823 1.45495 13.18233 -0.002406 -0.00068 0.002924 +In 1.45495 13.18233 10.24823 -0.00068 0.002924 -0.002406 +In 1.45495 10.24823 13.18233 -0.00068 -0.002406 0.002924 +In 7.31305 4.37894 1.45495 0.002406 -0.002924 -0.00068 +In 7.31305 1.45495 4.37894 0.002406 -0.00068 -0.002924 +In 4.37894 7.31305 1.45495 -0.002924 0.002406 -0.00068 +In 4.37894 1.45495 7.31305 -0.002924 -0.00068 0.002406 +In 1.45495 7.31305 4.37894 -0.00068 0.002406 -0.002924 +In 1.45495 4.37894 7.31305 -0.00068 -0.002924 0.002406 +In 16.10187 13.17355 13.17355 -0.000839 0.000434 0.000434 +In 13.17355 16.10187 13.17355 0.000434 -0.000839 0.000434 +In 13.17355 13.17355 16.10187 0.000434 0.000434 -0.000839 +In 16.10187 4.38773 4.38773 -0.000839 -0.000434 -0.000434 +In 4.38773 16.10187 4.38773 -0.000434 -0.000839 -0.000434 +In 4.38773 4.38773 16.10187 -0.000434 -0.000434 -0.000839 +In 13.17355 4.38773 1.4594 0.000434 -0.000434 0.000839 +In 13.17355 1.4594 4.38773 0.000434 0.000839 -0.000434 +In 4.38773 13.17355 1.4594 -0.000434 0.000434 0.000839 +In 1.4594 13.17355 4.38773 0.000839 0.000434 -0.000434 +In 4.38773 1.4594 13.17355 -0.000434 0.000839 0.000434 +In 1.4594 4.38773 13.17355 0.000839 -0.000434 0.000434 +In 16.10296 16.10296 10.24618 -2.8e-5 -2.8e-5 -0.006903 +In 16.10296 10.24618 16.10296 -2.8e-5 -0.006903 -2.8e-5 +In 10.24618 16.10296 16.10296 -0.006903 -2.8e-5 -2.8e-5 +In 16.10296 7.3151 1.45831 -2.8e-5 0.006903 2.8e-5 +In 16.10296 1.45831 7.3151 -2.8e-5 2.8e-5 0.006903 +In 7.3151 16.10296 1.45831 0.006903 -2.8e-5 2.8e-5 +In 1.45831 16.10296 7.3151 2.8e-5 -2.8e-5 0.006903 +In 7.3151 1.45831 16.10296 0.006903 2.8e-5 -2.8e-5 +In 1.45831 7.3151 16.10296 2.8e-5 0.006903 -2.8e-5 +In 10.24618 1.45831 1.45831 -0.006903 2.8e-5 2.8e-5 +In 1.45831 10.24618 1.45831 2.8e-5 -0.006903 2.8e-5 +In 1.45831 1.45831 10.24618 2.8e-5 2.8e-5 -0.006903 +In 16.09829 16.09829 4.38751 -0.000796 -0.000796 -0.001678 +In 16.09829 4.38751 16.09829 -0.000796 -0.001678 -0.000796 +In 16.09829 13.17377 1.46299 -0.000796 0.001678 0.000796 +In 13.17377 16.09829 1.46299 0.001678 -0.000796 0.000796 +In 4.38751 16.09829 16.09829 -0.001678 -0.000796 -0.000796 +In 16.09829 1.46299 13.17377 -0.000796 0.000796 0.001678 +In 13.17377 1.46299 16.09829 0.001678 0.000796 -0.000796 +In 1.46299 16.09829 13.17377 0.000796 -0.000796 0.001678 +In 1.46299 13.17377 16.09829 0.000796 0.001678 -0.000796 +In 4.38751 1.46299 1.46299 -0.001678 0.000796 0.000796 +In 1.46299 4.38751 1.46299 0.000796 -0.001678 0.000796 +In 1.46299 1.46299 4.38751 0.000796 0.000796 -0.001678 +In 16.09887 16.09887 16.09887 -0.002258 -0.002258 -0.002258 +In 16.09887 1.4624 1.4624 -0.002258 0.002258 0.002258 +In 1.4624 16.09887 1.4624 0.002258 -0.002258 0.002258 +In 1.4624 1.4624 16.09887 0.002258 0.002258 -0.002258 +P 8.78064 8.78064 8.78064 0.0 0.0 -0.0 +P 11.79335 8.78064 8.78064 0.015605 0.0 -0.0 +P 8.78064 11.79335 8.78064 0.0 0.015605 -0.0 +P 8.78064 8.78064 11.79335 0.0 0.0 0.015605 +P 8.78064 8.78064 5.76792 0.0 0.0 -0.015605 +P 8.78064 5.76792 8.78064 0.0 -0.015605 -0.0 +P 5.76792 8.78064 8.78064 -0.015605 0.0 -0.0 +P 11.74573 11.74573 11.74573 0.008939 0.008939 0.008939 +P 11.70872 11.70872 5.85256 -0.000366 -0.000366 0.000366 +P 11.70872 5.85256 11.70872 -0.000366 0.000366 -0.000366 +P 5.85256 11.70872 11.70872 0.000366 -0.000366 -0.000366 +P 11.74573 5.81554 5.81554 0.008939 -0.008939 -0.008939 +P 5.81554 11.74573 5.81554 -0.008939 0.008939 -0.008939 +P 5.81554 5.81554 11.74573 -0.008939 -0.008939 0.008939 +P 5.85256 5.85256 5.85256 0.000366 0.000366 0.000366 +P 14.65229 11.72232 8.78231 -0.000157 0.002545 0.000172 +P 14.65229 8.78231 11.72232 -0.000157 0.000172 0.002545 +P 11.72232 14.65229 8.78231 0.002545 -0.000157 0.000172 +P 11.72232 8.78231 14.65229 0.002545 0.000172 -0.000157 +P 8.78231 14.65229 11.72232 0.000172 -0.000157 0.002545 +P 8.78231 11.72232 14.65229 0.000172 0.002545 -0.000157 +P 14.65229 8.77897 5.83896 -0.000157 -0.000172 -0.002545 +P 14.65229 5.83896 8.77897 -0.000157 -0.002545 -0.000172 +P 8.77897 14.65229 5.83896 -0.000172 -0.000157 -0.002545 +P 5.83896 14.65229 8.77897 -0.002545 -0.000157 -0.000172 +P 8.77897 5.83896 14.65229 -0.000172 -0.002545 -0.000157 +P 5.83896 8.77897 14.65229 -0.002545 -0.000172 -0.000157 +P 11.72232 8.77897 2.90899 0.002545 -0.000172 0.000157 +P 8.77897 11.72232 2.90899 -0.000172 0.002545 0.000157 +P 11.72232 2.90899 8.77897 0.002545 0.000157 -0.000172 +P 8.77897 2.90899 11.72232 -0.000172 0.000157 0.002545 +P 2.90899 11.72232 8.77897 0.000157 0.002545 -0.000172 +P 2.90899 8.77897 11.72232 0.000157 -0.000172 0.002545 +P 8.78231 5.83896 2.90899 0.000172 -0.002545 0.000157 +P 8.78231 2.90899 5.83896 0.000172 0.000157 -0.002545 +P 5.83896 8.78231 2.90899 -0.002545 0.000172 0.000157 +P 5.83896 2.90899 8.78231 -0.002545 0.000157 0.000172 +P 2.90899 8.78231 5.83896 0.000157 0.000172 -0.002545 +P 2.90899 5.83896 8.78231 0.000157 -0.002545 0.000172 +P 14.64429 14.64429 11.71415 -0.006144 -0.006144 0.000725 +P 14.64429 11.71415 14.64429 -0.006144 0.000725 -0.006144 +P 11.71415 14.64429 14.64429 0.000725 -0.006144 -0.006144 +P -0.0 8.78064 8.78064 0.0 0.0 -0.0 +P 14.63617 14.63617 5.84982 8.5e-5 8.5e-5 -0.000437 +P 14.63617 5.84982 14.63617 8.5e-5 -0.000437 8.5e-5 +P 8.78064 -0.0 8.78064 0.0 0.0 -0.0 +P 8.78064 8.78064 0.0 0.0 0.0 -0.0 +P 5.84982 14.63617 14.63617 -0.000437 8.5e-5 8.5e-5 +P 14.63617 11.71146 2.9251 8.5e-5 0.000437 -8.5e-5 +P 11.71146 14.63617 2.9251 0.000437 8.5e-5 -8.5e-5 +P 14.63617 2.9251 11.71146 8.5e-5 -8.5e-5 0.000437 +P 11.71146 2.9251 14.63617 0.000437 -8.5e-5 8.5e-5 +P 2.9251 14.63617 11.71146 -8.5e-5 8.5e-5 0.000437 +P 14.64429 5.84713 2.91698 -0.006144 -0.000725 0.006144 +P 2.9251 11.71146 14.63617 -8.5e-5 0.000437 8.5e-5 +P 14.64429 2.91698 5.84713 -0.006144 0.006144 -0.000725 +P 5.84713 14.64429 2.91698 -0.000725 -0.006144 0.006144 +P 2.91698 14.64429 5.84713 0.006144 -0.006144 -0.000725 +P 5.84713 2.91698 14.64429 -0.000725 0.006144 -0.006144 +P 2.91698 5.84713 14.64429 0.006144 -0.000725 -0.006144 +P 11.71415 2.91698 2.91698 0.000725 0.006144 0.006144 +P 2.91698 11.71415 2.91698 0.006144 0.000725 0.006144 +P 2.91698 2.91698 11.71415 0.006144 0.006144 0.000725 +P 5.84982 2.9251 2.9251 -0.000437 -8.5e-5 -8.5e-5 +P 2.9251 5.84982 2.9251 -8.5e-5 -0.000437 -8.5e-5 +P 2.9251 2.9251 5.84982 -8.5e-5 -8.5e-5 -0.000437 +P 0.00046 11.71022 11.71022 0.001222 0.00122 0.00122 +P 11.71022 0.00046 11.71022 0.00122 0.001222 0.00122 +P 11.71022 11.71022 0.00046 0.00122 0.00122 0.001222 +P 17.56082 11.71022 5.85105 -0.001222 0.00122 -0.00122 +P 17.56082 5.85105 11.71022 -0.001222 -0.00122 0.00122 +P 11.71022 17.56082 5.85105 0.00122 -0.001222 -0.00122 +P 11.71022 5.85105 17.56082 0.00122 -0.00122 -0.001222 +P 5.85105 17.56082 11.71022 -0.00122 -0.001222 0.00122 +P 0.00046 5.85105 5.85105 0.001222 -0.00122 -0.00122 +P 5.85105 11.71022 17.56082 -0.00122 0.00122 -0.001222 +P 5.85105 0.00046 5.85105 -0.00122 0.001222 -0.00122 +P 5.85105 5.85105 0.00046 -0.00122 -0.00122 0.001222 +P -0.0 14.64332 8.78064 0.0 0.00094 -0.0 +P 14.64332 -0.0 8.78064 0.00094 0.0 -0.0 +P -0.0 8.78064 14.64332 0.0 0.0 0.00094 +P 14.64332 8.78064 0.0 0.00094 0.0 -0.0 +P 8.78064 -0.0 14.64332 0.0 0.0 0.00094 +P 8.78064 14.64332 0.0 0.0 0.00094 -0.0 +P -0.0 8.78064 2.91795 0.0 0.0 -0.00094 +P -0.0 2.91795 8.78064 0.0 -0.00094 -0.0 +P 8.78064 -0.0 2.91795 0.0 0.0 -0.00094 +P 2.91795 -0.0 8.78064 -0.00094 0.0 -0.0 +P 8.78064 2.91795 0.0 0.0 -0.00094 -0.0 +P 2.91795 8.78064 0.0 -0.00094 0.0 -0.0 +P 0.00073 14.63669 14.63669 -0.000232 0.000704 0.000704 +P 14.63669 0.00073 14.63669 0.000704 -0.000232 0.000704 +P 14.63669 14.63669 0.00073 0.000704 0.000704 -0.000232 +P 17.56055 14.63669 2.92458 0.000232 0.000704 -0.000704 +P 14.63669 17.56055 2.92458 0.000704 0.000232 -0.000704 +P 17.56055 2.92458 14.63669 0.000232 -0.000704 0.000704 +P 14.63669 2.92458 17.56055 0.000704 -0.000704 0.000232 +P 2.92458 17.56055 14.63669 -0.000704 0.000232 0.000704 +P 2.92458 14.63669 17.56055 -0.000704 0.000704 0.000232 +P 0.00073 2.92458 2.92458 -0.000232 -0.000704 -0.000704 +P 2.92458 0.00073 2.92458 -0.000704 -0.000232 -0.000704 +P 2.92458 2.92458 0.00073 -0.000704 -0.000704 -0.000232 +P -0.0 -0.0 11.71277 0.0 0.0 0.002245 +P -0.0 11.71277 0.0 0.0 0.002245 -0.0 +P 11.71277 -0.0 0.0 0.002245 0.0 -0.0 +P -0.0 -0.0 5.84851 0.0 0.0 -0.002245 +P -0.0 5.84851 0.0 0.0 -0.002245 -0.0 +P 5.84851 -0.0 0.0 -0.002245 0.0 -0.0 +P -0.0 -0.0 0.0 0.0 0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89585616 stress="-6.40434 -0.0 0.0 -0.0 -6.40434 -0.0 0.0 -0.0 -6.40434" pbc="T T T" +In 10.29399 10.29399 10.29399 0.00062 0.00062 0.00062 +In 10.29399 7.26729 7.26729 0.00062 -0.00062 -0.00062 +In 7.26729 10.29399 7.26729 -0.00062 0.00062 -0.00062 +In 7.26729 7.26729 10.29399 -0.00062 -0.00062 0.00062 +In 13.21201 10.25996 7.30131 0.004428 0.00326 -0.00326 +In 13.21201 7.30131 10.25996 0.004428 -0.00326 0.00326 +In 10.25996 13.21201 7.30131 0.00326 0.004428 -0.00326 +In 10.25996 7.30131 13.21201 0.00326 -0.00326 0.004428 +In 7.30131 13.21201 10.25996 -0.00326 0.004428 0.00326 +In 7.30131 10.25996 13.21201 -0.00326 0.00326 0.004428 +In 10.25996 10.25996 4.34927 0.00326 0.00326 -0.004428 +In 10.25996 4.34927 10.25996 0.00326 -0.004428 0.00326 +In 4.34927 10.25996 10.25996 -0.004428 0.00326 0.00326 +In 7.30131 7.30131 4.34927 -0.00326 -0.00326 -0.004428 +In 7.30131 4.34927 7.30131 -0.00326 -0.004428 -0.00326 +In 4.34927 7.30131 7.30131 -0.004428 -0.00326 -0.00326 +In 13.19078 13.19078 10.23853 -0.002619 -0.002619 -0.002311 +In 13.19078 10.23853 13.19078 -0.002619 -0.002311 -0.002619 +In 10.23853 13.19078 13.19078 -0.002311 -0.002619 -0.002619 +In 13.19078 7.32275 4.3705 -0.002619 0.002311 0.002619 +In 13.19078 4.3705 7.32275 -0.002619 0.002619 0.002311 +In 7.32275 13.19078 4.3705 0.002311 -0.002619 0.002619 +In 4.3705 13.19078 7.32275 0.002619 -0.002619 0.002311 +In 7.32275 4.3705 13.19078 0.002311 0.002619 -0.002619 +In 4.3705 7.32275 13.19078 0.002619 0.002311 -0.002619 +In 10.23853 4.3705 4.3705 -0.002311 0.002619 0.002619 +In 4.3705 10.23853 4.3705 0.002619 -0.002311 0.002619 +In 4.3705 4.3705 10.23853 0.002619 0.002619 -0.002311 +In 16.10191 10.24596 10.24596 -0.00057 0.00077 0.00077 +In 10.24596 16.10191 10.24596 0.00077 -0.00057 0.00077 +In 10.24596 10.24596 16.10191 0.00077 0.00077 -0.00057 +In 16.10191 7.31531 7.31531 -0.00057 -0.00077 -0.00077 +In 13.17092 13.17092 4.39035 3.8e-5 3.8e-5 -3.8e-5 +In 13.17092 4.39035 13.17092 3.8e-5 -3.8e-5 3.8e-5 +In 7.31531 16.10191 7.31531 -0.00077 -0.00057 -0.00077 +In 7.31531 7.31531 16.10191 -0.00077 -0.00077 -0.00057 +In 4.39035 13.17092 13.17092 -3.8e-5 3.8e-5 3.8e-5 +In 10.24596 7.31531 1.45937 0.00077 -0.00077 0.00057 +In 7.31531 10.24596 1.45937 -0.00077 0.00077 0.00057 +In 10.24596 1.45937 7.31531 0.00077 0.00057 -0.00077 +In 7.31531 1.45937 10.24596 -0.00077 0.00057 0.00077 +In 1.45937 10.24596 7.31531 0.00057 0.00077 -0.00077 +In 1.45937 7.31531 10.24596 0.00057 -0.00077 0.00077 +In 4.39035 4.39035 4.39035 -3.8e-5 -3.8e-5 -3.8e-5 +In 16.10641 13.18258 7.31324 0.000414 0.001843 0.000178 +In 13.18258 16.10641 7.31324 0.001843 0.000414 0.000178 +In 16.10641 7.31324 13.18258 0.000414 0.000178 0.001843 +In 13.18258 7.31324 16.10641 0.001843 0.000178 0.000414 +In 7.31324 16.10641 13.18258 0.000178 0.000414 0.001843 +In 7.31324 13.18258 16.10641 0.000178 0.001843 0.000414 +In 16.10641 10.24804 4.3787 0.000414 -0.000178 -0.001843 +In 16.10641 4.3787 10.24804 0.000414 -0.001843 -0.000178 +In 10.24804 16.10641 4.3787 -0.000178 0.000414 -0.001843 +In 10.24804 4.3787 16.10641 -0.000178 -0.001843 0.000414 +In 4.3787 16.10641 10.24804 -0.001843 0.000414 -0.000178 +In 4.3787 10.24804 16.10641 -0.001843 -0.000178 0.000414 +In 13.18258 10.24804 1.45487 0.001843 -0.000178 -0.000414 +In 10.24804 13.18258 1.45487 -0.000178 0.001843 -0.000414 +In 13.18258 1.45487 10.24804 0.001843 -0.000414 -0.000178 +In 10.24804 1.45487 13.18258 -0.000178 -0.000414 0.001843 +In 1.45487 13.18258 10.24804 -0.000414 0.001843 -0.000178 +In 1.45487 10.24804 13.18258 -0.000414 -0.000178 0.001843 +In 7.31324 4.3787 1.45487 0.000178 -0.001843 -0.000414 +In 7.31324 1.45487 4.3787 0.000178 -0.000414 -0.001843 +In 4.3787 7.31324 1.45487 -0.001843 0.000178 -0.000414 +In 4.3787 1.45487 7.31324 -0.001843 -0.000414 0.000178 +In 1.45487 7.31324 4.3787 -0.000414 0.000178 -0.001843 +In 1.45487 4.3787 7.31324 -0.000414 -0.001843 0.000178 +In 16.10175 13.17358 13.17358 -0.001064 0.000401 0.000401 +In 13.17358 16.10175 13.17358 0.000401 -0.001064 0.000401 +In 13.17358 13.17358 16.10175 0.000401 0.000401 -0.001064 +In 16.10175 4.3877 4.3877 -0.001064 -0.000401 -0.000401 +In 4.3877 16.10175 4.3877 -0.000401 -0.001064 -0.000401 +In 4.3877 4.3877 16.10175 -0.000401 -0.000401 -0.001064 +In 13.17358 4.3877 1.45953 0.000401 -0.000401 0.001064 +In 13.17358 1.45953 4.3877 0.000401 0.001064 -0.000401 +In 4.3877 13.17358 1.45953 -0.000401 0.000401 0.001064 +In 1.45953 13.17358 4.3877 0.001064 0.000401 -0.000401 +In 4.3877 1.45953 13.17358 -0.000401 0.001064 0.000401 +In 1.45953 4.3877 13.17358 0.001064 -0.000401 0.000401 +In 16.1029 16.1029 10.24573 -0.002041 -0.002041 0.00062 +In 16.1029 10.24573 16.1029 -0.002041 0.00062 -0.002041 +In 10.24573 16.1029 16.1029 0.00062 -0.002041 -0.002041 +In 16.1029 7.31554 1.45837 -0.002041 -0.00062 0.002041 +In 16.1029 1.45837 7.31554 -0.002041 0.002041 -0.00062 +In 7.31554 16.1029 1.45837 -0.00062 -0.002041 0.002041 +In 1.45837 16.1029 7.31554 0.002041 -0.002041 -0.00062 +In 7.31554 1.45837 16.1029 -0.00062 0.002041 -0.002041 +In 1.45837 7.31554 16.1029 0.002041 -0.00062 -0.002041 +In 10.24573 1.45837 1.45837 0.00062 0.002041 0.002041 +In 1.45837 10.24573 1.45837 0.002041 0.00062 0.002041 +In 1.45837 1.45837 10.24573 0.002041 0.002041 0.00062 +In 16.09824 16.09824 4.38739 -0.000316 -0.000316 -0.001264 +In 16.09824 4.38739 16.09824 -0.000316 -0.001264 -0.000316 +In 16.09824 13.17388 1.46304 -0.000316 0.001264 0.000316 +In 13.17388 16.09824 1.46304 0.001264 -0.000316 0.000316 +In 4.38739 16.09824 16.09824 -0.001264 -0.000316 -0.000316 +In 16.09824 1.46304 13.17388 -0.000316 0.000316 0.001264 +In 13.17388 1.46304 16.09824 0.001264 0.000316 -0.000316 +In 1.46304 16.09824 13.17388 0.000316 -0.000316 0.001264 +In 1.46304 13.17388 16.09824 0.000316 0.001264 -0.000316 +In 4.38739 1.46304 1.46304 -0.001264 0.000316 0.000316 +In 1.46304 4.38739 1.46304 0.000316 -0.001264 0.000316 +In 1.46304 1.46304 4.38739 0.000316 0.000316 -0.001264 +In 16.0987 16.0987 16.0987 -0.000269 -0.000269 -0.000269 +In 16.0987 1.46257 1.46257 -0.000269 0.000269 0.000269 +In 1.46257 16.0987 1.46257 0.000269 -0.000269 0.000269 +In 1.46257 1.46257 16.0987 0.000269 0.000269 -0.000269 +P 8.78064 8.78064 8.78064 0.0 0.0 -0.0 +P 11.79494 8.78064 8.78064 0.006259 0.0 -0.0 +P 8.78064 11.79494 8.78064 0.0 0.006259 -0.0 +P 8.78064 8.78064 11.79494 0.0 0.0 0.006259 +P 8.78064 8.78064 5.76633 0.0 0.0 -0.006259 +P 8.78064 5.76633 8.78064 0.0 -0.006259 -0.0 +P 5.76633 8.78064 8.78064 -0.006259 0.0 -0.0 +P 11.74586 11.74586 11.74586 0.00282 0.00282 0.00282 +P 11.70871 11.70871 5.85257 -0.000238 -0.000238 0.000238 +P 11.70871 5.85257 11.70871 -0.000238 0.000238 -0.000238 +P 5.85257 11.70871 11.70871 0.000238 -0.000238 -0.000238 +P 11.74586 5.81542 5.81542 0.00282 -0.00282 -0.00282 +P 5.81542 11.74586 5.81542 -0.00282 0.00282 -0.00282 +P 5.81542 5.81542 11.74586 -0.00282 -0.00282 0.00282 +P 5.85257 5.85257 5.85257 0.000238 0.000238 0.000238 +P 14.65237 11.72254 8.78235 -0.000503 0.001214 -1.1e-5 +P 14.65237 8.78235 11.72254 -0.000503 -1.1e-5 0.001214 +P 11.72254 14.65237 8.78235 0.001214 -0.000503 -1.1e-5 +P 11.72254 8.78235 14.65237 0.001214 -1.1e-5 -0.000503 +P 8.78235 14.65237 11.72254 -1.1e-5 -0.000503 0.001214 +P 8.78235 11.72254 14.65237 -1.1e-5 0.001214 -0.000503 +P 14.65237 8.77892 5.83873 -0.000503 1.1e-5 -0.001214 +P 14.65237 5.83873 8.77892 -0.000503 -0.001214 1.1e-5 +P 8.77892 14.65237 5.83873 1.1e-5 -0.000503 -0.001214 +P 5.83873 14.65237 8.77892 -0.001214 -0.000503 1.1e-5 +P 8.77892 5.83873 14.65237 1.1e-5 -0.001214 -0.000503 +P 5.83873 8.77892 14.65237 -0.001214 1.1e-5 -0.000503 +P 11.72254 8.77892 2.90891 0.001214 1.1e-5 0.000503 +P 8.77892 11.72254 2.90891 1.1e-5 0.001214 0.000503 +P 11.72254 2.90891 8.77892 0.001214 0.000503 1.1e-5 +P 8.77892 2.90891 11.72254 1.1e-5 0.000503 0.001214 +P 2.90891 11.72254 8.77892 0.000503 0.001214 1.1e-5 +P 2.90891 8.77892 11.72254 0.000503 1.1e-5 0.001214 +P 8.78235 5.83873 2.90891 -1.1e-5 -0.001214 0.000503 +P 8.78235 2.90891 5.83873 -1.1e-5 0.000503 -0.001214 +P 5.83873 8.78235 2.90891 -0.001214 -1.1e-5 0.000503 +P 5.83873 2.90891 8.78235 -0.001214 0.000503 -1.1e-5 +P 2.90891 8.78235 5.83873 0.000503 -1.1e-5 -0.001214 +P 2.90891 5.83873 8.78235 0.000503 -0.001214 -1.1e-5 +P 14.64371 14.64371 11.71416 -0.002589 -0.002589 -0.003979 +P 14.64371 11.71416 14.64371 -0.002589 -0.003979 -0.002589 +P 11.71416 14.64371 14.64371 -0.003979 -0.002589 -0.002589 +P -0.0 8.78064 8.78064 0.0 0.0 -0.0 +P 14.63617 14.63617 5.84979 0.000167 0.000167 0.000128 +P 14.63617 5.84979 14.63617 0.000167 0.000128 0.000167 +P 8.78064 -0.0 8.78064 0.0 0.0 -0.0 +P 8.78064 8.78064 0.0 0.0 0.0 -0.0 +P 5.84979 14.63617 14.63617 0.000128 0.000167 0.000167 +P 14.63617 11.71149 2.9251 0.000167 -0.000128 -0.000167 +P 11.71149 14.63617 2.9251 -0.000128 0.000167 -0.000167 +P 14.63617 2.9251 11.71149 0.000167 -0.000167 -0.000128 +P 11.71149 2.9251 14.63617 -0.000128 -0.000167 0.000167 +P 2.9251 14.63617 11.71149 -0.000167 0.000167 -0.000128 +P 14.64371 5.84712 2.91757 -0.002589 0.003979 0.002589 +P 2.9251 11.71149 14.63617 -0.000167 -0.000128 0.000167 +P 14.64371 2.91757 5.84712 -0.002589 0.002589 0.003979 +P 5.84712 14.64371 2.91757 0.003979 -0.002589 0.002589 +P 2.91757 14.64371 5.84712 0.002589 -0.002589 0.003979 +P 5.84712 2.91757 14.64371 0.003979 0.002589 -0.002589 +P 2.91757 5.84712 14.64371 0.002589 0.003979 -0.002589 +P 11.71416 2.91757 2.91757 -0.003979 0.002589 0.002589 +P 2.91757 11.71416 2.91757 0.002589 -0.003979 0.002589 +P 2.91757 2.91757 11.71416 0.002589 0.002589 -0.003979 +P 5.84979 2.9251 2.9251 0.000128 -0.000167 -0.000167 +P 2.9251 5.84979 2.9251 -0.000167 0.000128 -0.000167 +P 2.9251 2.9251 5.84979 -0.000167 -0.000167 0.000128 +P 0.00054 11.71032 11.71032 0.001623 0.000346 0.000346 +P 11.71032 0.00054 11.71032 0.000346 0.001623 0.000346 +P 11.71032 11.71032 0.00054 0.000346 0.000346 0.001623 +P 17.56074 11.71032 5.85095 -0.001623 0.000346 -0.000346 +P 17.56074 5.85095 11.71032 -0.001623 -0.000346 0.000346 +P 11.71032 17.56074 5.85095 0.000346 -0.001623 -0.000346 +P 11.71032 5.85095 17.56074 0.000346 -0.000346 -0.001623 +P 5.85095 17.56074 11.71032 -0.000346 -0.001623 0.000346 +P 0.00054 5.85095 5.85095 0.001623 -0.000346 -0.000346 +P 5.85095 11.71032 17.56074 -0.000346 0.000346 -0.001623 +P 5.85095 0.00054 5.85095 -0.000346 0.001623 -0.000346 +P 5.85095 5.85095 0.00054 -0.000346 -0.000346 0.001623 +P -0.0 14.64342 8.78064 0.0 0.000611 -0.0 +P 14.64342 -0.0 8.78064 0.000611 0.0 -0.0 +P -0.0 8.78064 14.64342 0.0 0.0 0.000611 +P 14.64342 8.78064 0.0 0.000611 0.0 -0.0 +P 8.78064 -0.0 14.64342 0.0 0.0 0.000611 +P 8.78064 14.64342 0.0 0.0 0.000611 -0.0 +P -0.0 8.78064 2.91786 0.0 0.0 -0.000611 +P -0.0 2.91786 8.78064 0.0 -0.000611 -0.0 +P 8.78064 -0.0 2.91786 0.0 0.0 -0.000611 +P 2.91786 -0.0 8.78064 -0.000611 0.0 -0.0 +P 8.78064 2.91786 0.0 0.0 -0.000611 -0.0 +P 2.91786 8.78064 0.0 -0.000611 0.0 -0.0 +P 0.0007 14.63672 14.63672 -0.000299 -0.000132 -0.000132 +P 14.63672 0.0007 14.63672 -0.000132 -0.000299 -0.000132 +P 14.63672 14.63672 0.0007 -0.000132 -0.000132 -0.000299 +P 17.56058 14.63672 2.92455 0.000299 -0.000132 0.000132 +P 14.63672 17.56058 2.92455 -0.000132 0.000299 0.000132 +P 17.56058 2.92455 14.63672 0.000299 0.000132 -0.000132 +P 14.63672 2.92455 17.56058 -0.000132 0.000132 0.000299 +P 2.92455 17.56058 14.63672 0.000132 0.000299 -0.000132 +P 2.92455 14.63672 17.56058 0.000132 -0.000132 0.000299 +P 0.0007 2.92455 2.92455 -0.000299 0.000132 0.000132 +P 2.92455 0.0007 2.92455 0.000132 -0.000299 0.000132 +P 2.92455 2.92455 0.0007 0.000132 0.000132 -0.000299 +P -0.0 -0.0 11.71292 0.0 0.0 -0.000882 +P -0.0 11.71292 0.0 0.0 -0.000882 -0.0 +P 11.71292 -0.0 0.0 -0.000882 0.0 -0.0 +P -0.0 -0.0 5.84835 0.0 0.0 0.000882 +P -0.0 5.84835 0.0 0.0 0.000882 -0.0 +P 5.84835 -0.0 0.0 0.000882 0.0 -0.0 +P -0.0 -0.0 0.0 0.0 0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89589469 stress="-6.40731 0.0 -0.0 0.0 -6.40731 0.0 -0.0 0.0 -6.40731" pbc="T T T" +In 10.29395 10.29395 10.29395 0.000132 0.000132 0.000132 +In 10.29395 7.26733 7.26733 0.000132 -0.000132 -0.000132 +In 7.26733 10.29395 7.26733 -0.000132 0.000132 -0.000132 +In 7.26733 7.26733 10.29395 -0.000132 -0.000132 0.000132 +In 13.21212 10.26005 7.30123 0.005187 0.003432 -0.003432 +In 13.21212 7.30123 10.26005 0.005187 -0.003432 0.003432 +In 10.26005 13.21212 7.30123 0.003432 0.005187 -0.003432 +In 10.26005 7.30123 13.21212 0.003432 -0.003432 0.005187 +In 7.30123 13.21212 10.26005 -0.003432 0.005187 0.003432 +In 7.30123 10.26005 13.21212 -0.003432 0.003432 0.005187 +In 10.26005 10.26005 4.34915 0.003432 0.003432 -0.005187 +In 10.26005 4.34915 10.26005 0.003432 -0.005187 0.003432 +In 4.34915 10.26005 10.26005 -0.005187 0.003432 0.003432 +In 7.30123 7.30123 4.34915 -0.003432 -0.003432 -0.005187 +In 7.30123 4.34915 7.30123 -0.003432 -0.005187 -0.003432 +In 4.34915 7.30123 7.30123 -0.005187 -0.003432 -0.003432 +In 13.19047 13.19047 10.23853 -0.000569 -0.000569 -0.002817 +In 13.19047 10.23853 13.19047 -0.000569 -0.002817 -0.000569 +In 10.23853 13.19047 13.19047 -0.002817 -0.000569 -0.000569 +In 13.19047 7.32274 4.37081 -0.000569 0.002817 0.000569 +In 13.19047 4.37081 7.32274 -0.000569 0.000569 0.002817 +In 7.32274 13.19047 4.37081 0.002817 -0.000569 0.000569 +In 4.37081 13.19047 7.32274 0.000569 -0.000569 0.002817 +In 7.32274 4.37081 13.19047 0.002817 0.000569 -0.000569 +In 4.37081 7.32274 13.19047 0.000569 0.002817 -0.000569 +In 10.23853 4.37081 4.37081 -0.002817 0.000569 0.000569 +In 4.37081 10.23853 4.37081 0.000569 -0.002817 0.000569 +In 4.37081 4.37081 10.23853 0.000569 0.000569 -0.002817 +In 16.10189 10.24598 10.24598 -0.000226 0.000879 0.000879 +In 10.24598 16.10189 10.24598 0.000879 -0.000226 0.000879 +In 10.24598 10.24598 16.10189 0.000879 0.000879 -0.000226 +In 16.10189 7.3153 7.3153 -0.000226 -0.000879 -0.000879 +In 13.17092 13.17092 4.39036 -5.6e-5 -5.6e-5 5.6e-5 +In 13.17092 4.39036 13.17092 -5.6e-5 5.6e-5 -5.6e-5 +In 7.3153 16.10189 7.3153 -0.000879 -0.000226 -0.000879 +In 7.3153 7.3153 16.10189 -0.000879 -0.000879 -0.000226 +In 4.39036 13.17092 13.17092 5.6e-5 -5.6e-5 -5.6e-5 +In 10.24598 7.3153 1.45938 0.000879 -0.000879 0.000226 +In 7.3153 10.24598 1.45938 -0.000879 0.000879 0.000226 +In 10.24598 1.45938 7.3153 0.000879 0.000226 -0.000879 +In 7.3153 1.45938 10.24598 -0.000879 0.000226 0.000879 +In 1.45938 10.24598 7.3153 0.000226 0.000879 -0.000879 +In 1.45938 7.3153 10.24598 0.000226 -0.000879 0.000879 +In 4.39036 4.39036 4.39036 5.6e-5 5.6e-5 5.6e-5 +In 16.10644 13.18267 7.31331 0.000169 0.001137 -0.000917 +In 13.18267 16.10644 7.31331 0.001137 0.000169 -0.000917 +In 16.10644 7.31331 13.18267 0.000169 -0.000917 0.001137 +In 13.18267 7.31331 16.10644 0.001137 -0.000917 0.000169 +In 7.31331 16.10644 13.18267 -0.000917 0.000169 0.001137 +In 7.31331 13.18267 16.10644 -0.000917 0.001137 0.000169 +In 16.10644 10.24797 4.37861 0.000169 0.000917 -0.001137 +In 16.10644 4.37861 10.24797 0.000169 -0.001137 0.000917 +In 10.24797 16.10644 4.37861 0.000917 0.000169 -0.001137 +In 10.24797 4.37861 16.10644 0.000917 -0.001137 0.000169 +In 4.37861 16.10644 10.24797 -0.001137 0.000169 0.000917 +In 4.37861 10.24797 16.10644 -0.001137 0.000917 0.000169 +In 13.18267 10.24797 1.45484 0.001137 0.000917 -0.000169 +In 10.24797 13.18267 1.45484 0.000917 0.001137 -0.000169 +In 13.18267 1.45484 10.24797 0.001137 -0.000169 0.000917 +In 10.24797 1.45484 13.18267 0.000917 -0.000169 0.001137 +In 1.45484 13.18267 10.24797 -0.000169 0.001137 0.000917 +In 1.45484 10.24797 13.18267 -0.000169 0.000917 0.001137 +In 7.31331 4.37861 1.45484 -0.000917 -0.001137 -0.000169 +In 7.31331 1.45484 4.37861 -0.000917 -0.000169 -0.001137 +In 4.37861 7.31331 1.45484 -0.001137 -0.000917 -0.000169 +In 4.37861 1.45484 7.31331 -0.001137 -0.000169 -0.000917 +In 1.45484 7.31331 4.37861 -0.000169 -0.000917 -0.001137 +In 1.45484 4.37861 7.31331 -0.000169 -0.001137 -0.000917 +In 16.1017 13.17359 13.17359 -0.000784 0.000268 0.000268 +In 13.17359 16.1017 13.17359 0.000268 -0.000784 0.000268 +In 13.17359 13.17359 16.1017 0.000268 0.000268 -0.000784 +In 16.1017 4.38768 4.38768 -0.000784 -0.000268 -0.000268 +In 4.38768 16.1017 4.38768 -0.000268 -0.000784 -0.000268 +In 4.38768 4.38768 16.1017 -0.000268 -0.000268 -0.000784 +In 13.17359 4.38768 1.45957 0.000268 -0.000268 0.000784 +In 13.17359 1.45957 4.38768 0.000268 0.000784 -0.000268 +In 4.38768 13.17359 1.45957 -0.000268 0.000268 0.000784 +In 1.45957 13.17359 4.38768 0.000784 0.000268 -0.000268 +In 4.38768 1.45957 13.17359 -0.000268 0.000784 0.000268 +In 1.45957 4.38768 13.17359 0.000784 -0.000268 0.000268 +In 16.10288 16.10288 10.24557 -0.002597 -0.002597 0.00369 +In 16.10288 10.24557 16.10288 -0.002597 0.00369 -0.002597 +In 10.24557 16.10288 16.10288 0.00369 -0.002597 -0.002597 +In 16.10288 7.3157 1.45839 -0.002597 -0.00369 0.002597 +In 16.10288 1.45839 7.3157 -0.002597 0.002597 -0.00369 +In 7.3157 16.10288 1.45839 -0.00369 -0.002597 0.002597 +In 1.45839 16.10288 7.3157 0.002597 -0.002597 -0.00369 +In 7.3157 1.45839 16.10288 -0.00369 0.002597 -0.002597 +In 1.45839 7.3157 16.10288 0.002597 -0.00369 -0.002597 +In 10.24557 1.45839 1.45839 0.00369 0.002597 0.002597 +In 1.45839 10.24557 1.45839 0.002597 0.00369 0.002597 +In 1.45839 1.45839 10.24557 0.002597 0.002597 0.00369 +In 16.09822 16.09822 4.38735 -7.3e-5 -7.3e-5 -0.000995 +In 16.09822 4.38735 16.09822 -7.3e-5 -0.000995 -7.3e-5 +In 16.09822 13.17392 1.46305 -7.3e-5 0.000995 7.3e-5 +In 13.17392 16.09822 1.46305 0.000995 -7.3e-5 7.3e-5 +In 4.38735 16.09822 16.09822 -0.000995 -7.3e-5 -7.3e-5 +In 16.09822 1.46305 13.17392 -7.3e-5 7.3e-5 0.000995 +In 13.17392 1.46305 16.09822 0.000995 7.3e-5 -7.3e-5 +In 1.46305 16.09822 13.17392 7.3e-5 -7.3e-5 0.000995 +In 1.46305 13.17392 16.09822 7.3e-5 0.000995 -7.3e-5 +In 4.38735 1.46305 1.46305 -0.000995 7.3e-5 7.3e-5 +In 1.46305 4.38735 1.46305 7.3e-5 -0.000995 7.3e-5 +In 1.46305 1.46305 4.38735 7.3e-5 7.3e-5 -0.000995 +In 16.09864 16.09864 16.09864 0.000709 0.000709 0.000709 +In 16.09864 1.46263 1.46263 0.000709 -0.000709 -0.000709 +In 1.46263 16.09864 1.46263 -0.000709 0.000709 -0.000709 +In 1.46263 1.46263 16.09864 -0.000709 -0.000709 0.000709 +P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +P 11.79553 8.78064 8.78064 0.002795 -0.0 -0.0 +P 8.78064 11.79553 8.78064 -0.0 0.002795 -0.0 +P 8.78064 8.78064 11.79553 -0.0 -0.0 0.002795 +P 8.78064 8.78064 5.76575 -0.0 -0.0 -0.002795 +P 8.78064 5.76575 8.78064 -0.0 -0.002795 -0.0 +P 5.76575 8.78064 8.78064 -0.002795 -0.0 -0.0 +P 11.7459 11.7459 11.7459 0.000614 0.000614 0.000614 +P 11.7087 11.7087 5.85257 -0.000165 -0.000165 0.000165 +P 11.7087 5.85257 11.7087 -0.000165 0.000165 -0.000165 +P 5.85257 11.7087 11.7087 0.000165 -0.000165 -0.000165 +P 11.7459 5.81537 5.81537 0.000614 -0.000614 -0.000614 +P 5.81537 11.7459 5.81537 -0.000614 0.000614 -0.000614 +P 5.81537 5.81537 11.7459 -0.000614 -0.000614 0.000614 +P 5.85257 5.85257 5.85257 0.000165 0.000165 0.000165 +P 14.6524 11.72262 8.78237 -0.000648 0.00071 -8.5e-5 +P 14.6524 8.78237 11.72262 -0.000648 -8.5e-5 0.00071 +P 11.72262 14.6524 8.78237 0.00071 -0.000648 -8.5e-5 +P 11.72262 8.78237 14.6524 0.00071 -8.5e-5 -0.000648 +P 8.78237 14.6524 11.72262 -8.5e-5 -0.000648 0.00071 +P 8.78237 11.72262 14.6524 -8.5e-5 0.00071 -0.000648 +P 14.6524 8.77891 5.83865 -0.000648 8.5e-5 -0.00071 +P 14.6524 5.83865 8.77891 -0.000648 -0.00071 8.5e-5 +P 8.77891 14.6524 5.83865 8.5e-5 -0.000648 -0.00071 +P 5.83865 14.6524 8.77891 -0.00071 -0.000648 8.5e-5 +P 8.77891 5.83865 14.6524 8.5e-5 -0.00071 -0.000648 +P 5.83865 8.77891 14.6524 -0.00071 8.5e-5 -0.000648 +P 11.72262 8.77891 2.90888 0.00071 8.5e-5 0.000648 +P 8.77891 11.72262 2.90888 8.5e-5 0.00071 0.000648 +P 11.72262 2.90888 8.77891 0.00071 0.000648 8.5e-5 +P 8.77891 2.90888 11.72262 8.5e-5 0.000648 0.00071 +P 2.90888 11.72262 8.77891 0.000648 0.00071 8.5e-5 +P 2.90888 8.77891 11.72262 0.000648 8.5e-5 0.00071 +P 8.78237 5.83865 2.90888 -8.5e-5 -0.00071 0.000648 +P 8.78237 2.90888 5.83865 -8.5e-5 0.000648 -0.00071 +P 5.83865 8.78237 2.90888 -0.00071 -8.5e-5 0.000648 +P 5.83865 2.90888 8.78237 -0.00071 0.000648 -8.5e-5 +P 2.90888 8.78237 5.83865 0.000648 -8.5e-5 -0.00071 +P 2.90888 5.83865 8.78237 0.000648 -0.00071 -8.5e-5 +P 14.64349 14.64349 11.71416 -0.001291 -0.001291 -0.005613 +P 14.64349 11.71416 14.64349 -0.001291 -0.005613 -0.001291 +P 11.71416 14.64349 14.64349 -0.005613 -0.001291 -0.001291 +P -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 +P 14.63617 14.63617 5.84978 0.000208 0.000208 0.000341 +P 14.63617 5.84978 14.63617 0.000208 0.000341 0.000208 +P 8.78064 -0.0 8.78064 -0.0 -0.0 -0.0 +P 8.78064 8.78064 0.0 -0.0 -0.0 -0.0 +P 5.84978 14.63617 14.63617 0.000341 0.000208 0.000208 +P 14.63617 11.7115 2.9251 0.000208 -0.000341 -0.000208 +P 11.7115 14.63617 2.9251 -0.000341 0.000208 -0.000208 +P 14.63617 2.9251 11.7115 0.000208 -0.000208 -0.000341 +P 11.7115 2.9251 14.63617 -0.000341 -0.000208 0.000208 +P 2.9251 14.63617 11.7115 -0.000208 0.000208 -0.000341 +P 14.64349 5.84711 2.91778 -0.001291 0.005613 0.001291 +P 2.9251 11.7115 14.63617 -0.000208 -0.000341 0.000208 +P 14.64349 2.91778 5.84711 -0.001291 0.001291 0.005613 +P 5.84711 14.64349 2.91778 0.005613 -0.001291 0.001291 +P 2.91778 14.64349 5.84711 0.001291 -0.001291 0.005613 +P 5.84711 2.91778 14.64349 0.005613 0.001291 -0.001291 +P 2.91778 5.84711 14.64349 0.001291 0.005613 -0.001291 +P 11.71416 2.91778 2.91778 -0.005613 0.001291 0.001291 +P 2.91778 11.71416 2.91778 0.001291 -0.005613 0.001291 +P 2.91778 2.91778 11.71416 0.001291 0.001291 -0.005613 +P 5.84978 2.9251 2.9251 0.000341 -0.000208 -0.000208 +P 2.9251 5.84978 2.9251 -0.000208 0.000341 -0.000208 +P 2.9251 2.9251 5.84978 -0.000208 -0.000208 0.000341 +P 0.00057 11.71036 11.71036 0.00173 1.8e-5 1.8e-5 +P 11.71036 0.00057 11.71036 1.8e-5 0.00173 1.8e-5 +P 11.71036 11.71036 0.00057 1.8e-5 1.8e-5 0.00173 +P 17.56071 11.71036 5.85091 -0.00173 1.8e-5 -1.8e-5 +P 17.56071 5.85091 11.71036 -0.00173 -1.8e-5 1.8e-5 +P 11.71036 17.56071 5.85091 1.8e-5 -0.00173 -1.8e-5 +P 11.71036 5.85091 17.56071 1.8e-5 -1.8e-5 -0.00173 +P 5.85091 17.56071 11.71036 -1.8e-5 -0.00173 1.8e-5 +P 0.00057 5.85091 5.85091 0.00173 -1.8e-5 -1.8e-5 +P 5.85091 11.71036 17.56071 -1.8e-5 1.8e-5 -0.00173 +P 5.85091 0.00057 5.85091 -1.8e-5 0.00173 -1.8e-5 +P 5.85091 5.85091 0.00057 -1.8e-5 -1.8e-5 0.00173 +P -0.0 14.64345 8.78064 -0.0 0.000499 -0.0 +P 14.64345 -0.0 8.78064 0.000499 -0.0 -0.0 +P -0.0 8.78064 14.64345 -0.0 -0.0 0.000499 +P 14.64345 8.78064 0.0 0.000499 -0.0 -0.0 +P 8.78064 -0.0 14.64345 -0.0 -0.0 0.000499 +P 8.78064 14.64345 0.0 -0.0 0.000499 -0.0 +P -0.0 8.78064 2.91783 -0.0 -0.0 -0.000499 +P -0.0 2.91783 8.78064 -0.0 -0.000499 -0.0 +P 8.78064 -0.0 2.91783 -0.0 -0.0 -0.000499 +P 2.91783 -0.0 8.78064 -0.000499 -0.0 -0.0 +P 8.78064 2.91783 0.0 -0.0 -0.000499 -0.0 +P 2.91783 8.78064 0.0 -0.000499 -0.0 -0.0 +P 0.00068 14.63673 14.63673 -0.000323 -0.000431 -0.000431 +P 14.63673 0.00068 14.63673 -0.000431 -0.000323 -0.000431 +P 14.63673 14.63673 0.00068 -0.000431 -0.000431 -0.000323 +P 17.56059 14.63673 2.92454 0.000323 -0.000431 0.000431 +P 14.63673 17.56059 2.92454 -0.000431 0.000323 0.000431 +P 17.56059 2.92454 14.63673 0.000323 0.000431 -0.000431 +P 14.63673 2.92454 17.56059 -0.000431 0.000431 0.000323 +P 2.92454 17.56059 14.63673 0.000431 0.000323 -0.000431 +P 2.92454 14.63673 17.56059 0.000431 -0.000431 0.000323 +P 0.00068 2.92454 2.92454 -0.000323 0.000431 0.000431 +P 2.92454 0.00068 2.92454 0.000431 -0.000323 0.000431 +P 2.92454 2.92454 0.00068 0.000431 0.000431 -0.000323 +P -0.0 -0.0 11.71298 -0.0 -0.0 -0.002029 +P -0.0 11.71298 0.0 -0.0 -0.002029 -0.0 +P 11.71298 -0.0 0.0 -0.002029 -0.0 -0.0 +P -0.0 -0.0 5.8483 -0.0 -0.0 0.002029 +P -0.0 5.8483 0.0 -0.0 0.002029 -0.0 +P 5.8483 -0.0 0.0 0.002029 -0.0 -0.0 +P -0.0 -0.0 0.0 -0.0 -0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.8959987 stress="-6.40848 0.0 -0.0 0.0 -6.40848 0.0 -0.0 0.0 -6.40848" pbc="T T T" +In 10.29394 10.29394 10.29394 -0.000749 -0.000749 -0.000749 +In 10.29394 7.26733 7.26733 -0.000749 0.000749 0.000749 +In 7.26733 10.29394 7.26733 0.000749 -0.000749 0.000749 +In 7.26733 7.26733 10.29394 0.000749 0.000749 -0.000749 +In 13.21259 10.26036 7.30091 0.001957 0.001008 -0.001008 +In 13.21259 7.30091 10.26036 0.001957 -0.001008 0.001008 +In 10.26036 13.21259 7.30091 0.001008 0.001957 -0.001008 +In 10.26036 7.30091 13.21259 0.001008 -0.001008 0.001957 +In 7.30091 13.21259 10.26036 -0.001008 0.001957 0.001008 +In 7.30091 10.26036 13.21259 -0.001008 0.001008 0.001957 +In 10.26036 10.26036 4.34868 0.001008 0.001008 -0.001957 +In 10.26036 4.34868 10.26036 0.001008 -0.001957 0.001008 +In 4.34868 10.26036 10.26036 -0.001957 0.001008 0.001008 +In 7.30091 7.30091 4.34868 -0.001008 -0.001008 -0.001957 +In 7.30091 4.34868 7.30091 -0.001008 -0.001957 -0.001008 +In 4.34868 7.30091 7.30091 -0.001957 -0.001008 -0.001008 +In 13.1903 13.1903 10.2383 -0.00089 -0.00089 -0.002372 +In 13.1903 10.2383 13.1903 -0.00089 -0.002372 -0.00089 +In 10.2383 13.1903 13.1903 -0.002372 -0.00089 -0.00089 +In 13.1903 7.32297 4.37098 -0.00089 0.002372 0.00089 +In 13.1903 4.37098 7.32297 -0.00089 0.00089 0.002372 +In 7.32297 13.1903 4.37098 0.002372 -0.00089 0.00089 +In 4.37098 13.1903 7.32297 0.00089 -0.00089 0.002372 +In 7.32297 4.37098 13.1903 0.002372 0.00089 -0.00089 +In 4.37098 7.32297 13.1903 0.00089 0.002372 -0.00089 +In 10.2383 4.37098 4.37098 -0.002372 0.00089 0.00089 +In 4.37098 10.2383 4.37098 0.00089 -0.002372 0.00089 +In 4.37098 4.37098 10.2383 0.00089 0.00089 -0.002372 +In 16.10187 10.24606 10.24606 0.000113 0.000298 0.000298 +In 10.24606 16.10187 10.24606 0.000298 0.000113 0.000298 +In 10.24606 10.24606 16.10187 0.000298 0.000298 0.000113 +In 16.10187 7.31522 7.31522 0.000113 -0.000298 -0.000298 +In 13.17091 13.17091 4.39037 -0.000129 -0.000129 0.000129 +In 13.17091 4.39037 13.17091 -0.000129 0.000129 -0.000129 +In 7.31522 16.10187 7.31522 -0.000298 0.000113 -0.000298 +In 7.31522 7.31522 16.10187 -0.000298 -0.000298 0.000113 +In 4.39037 13.17091 13.17091 0.000129 -0.000129 -0.000129 +In 10.24606 7.31522 1.45941 0.000298 -0.000298 -0.000113 +In 7.31522 10.24606 1.45941 -0.000298 0.000298 -0.000113 +In 10.24606 1.45941 7.31522 0.000298 -0.000113 -0.000298 +In 7.31522 1.45941 10.24606 -0.000298 -0.000113 0.000298 +In 1.45941 10.24606 7.31522 -0.000113 0.000298 -0.000298 +In 1.45941 7.31522 10.24606 -0.000113 -0.000298 0.000298 +In 4.39037 4.39037 4.39037 0.000129 0.000129 0.000129 +In 16.10646 13.1828 7.31326 0.000246 0.000779 0.000147 +In 13.1828 16.10646 7.31326 0.000779 0.000246 0.000147 +In 16.10646 7.31326 13.1828 0.000246 0.000147 0.000779 +In 13.1828 7.31326 16.10646 0.000779 0.000147 0.000246 +In 7.31326 16.10646 13.1828 0.000147 0.000246 0.000779 +In 7.31326 13.1828 16.10646 0.000147 0.000779 0.000246 +In 16.10646 10.24801 4.37848 0.000246 -0.000147 -0.000779 +In 16.10646 4.37848 10.24801 0.000246 -0.000779 -0.000147 +In 10.24801 16.10646 4.37848 -0.000147 0.000246 -0.000779 +In 10.24801 4.37848 16.10646 -0.000147 -0.000779 0.000246 +In 4.37848 16.10646 10.24801 -0.000779 0.000246 -0.000147 +In 4.37848 10.24801 16.10646 -0.000779 -0.000147 0.000246 +In 13.1828 10.24801 1.45481 0.000779 -0.000147 -0.000246 +In 10.24801 13.1828 1.45481 -0.000147 0.000779 -0.000246 +In 13.1828 1.45481 10.24801 0.000779 -0.000246 -0.000147 +In 10.24801 1.45481 13.1828 -0.000147 -0.000246 0.000779 +In 1.45481 13.1828 10.24801 -0.000246 0.000779 -0.000147 +In 1.45481 10.24801 13.1828 -0.000246 -0.000147 0.000779 +In 7.31326 4.37848 1.45481 0.000147 -0.000779 -0.000246 +In 7.31326 1.45481 4.37848 0.000147 -0.000246 -0.000779 +In 4.37848 7.31326 1.45481 -0.000779 0.000147 -0.000246 +In 4.37848 1.45481 7.31326 -0.000779 -0.000246 0.000147 +In 1.45481 7.31326 4.37848 -0.000246 0.000147 -0.000779 +In 1.45481 4.37848 7.31326 -0.000246 -0.000779 0.000147 +In 16.10162 13.17362 13.17362 -0.001819 -0.000705 -0.000705 +In 13.17362 16.10162 13.17362 -0.000705 -0.001819 -0.000705 +In 13.17362 13.17362 16.10162 -0.000705 -0.000705 -0.001819 +In 16.10162 4.38766 4.38766 -0.001819 0.000705 0.000705 +In 4.38766 16.10162 4.38766 0.000705 -0.001819 0.000705 +In 4.38766 4.38766 16.10162 0.000705 0.000705 -0.001819 +In 13.17362 4.38766 1.45965 -0.000705 0.000705 0.001819 +In 13.17362 1.45965 4.38766 -0.000705 0.001819 0.000705 +In 4.38766 13.17362 1.45965 0.000705 -0.000705 0.001819 +In 1.45965 13.17362 4.38766 0.001819 -0.000705 0.000705 +In 4.38766 1.45965 13.17362 0.000705 0.001819 -0.000705 +In 1.45965 4.38766 13.17362 0.001819 0.000705 -0.000705 +In 16.10266 16.10266 10.24581 -0.000664 -0.000664 0.000956 +In 16.10266 10.24581 16.10266 -0.000664 0.000956 -0.000664 +In 10.24581 16.10266 16.10266 0.000956 -0.000664 -0.000664 +In 16.10266 7.31547 1.45862 -0.000664 -0.000956 0.000664 +In 16.10266 1.45862 7.31547 -0.000664 0.000664 -0.000956 +In 7.31547 16.10266 1.45862 -0.000956 -0.000664 0.000664 +In 1.45862 16.10266 7.31547 0.000664 -0.000664 -0.000956 +In 7.31547 1.45862 16.10266 -0.000956 0.000664 -0.000664 +In 1.45862 7.31547 16.10266 0.000664 -0.000956 -0.000664 +In 10.24581 1.45862 1.45862 0.000956 0.000664 0.000664 +In 1.45862 10.24581 1.45862 0.000664 0.000956 0.000664 +In 1.45862 1.45862 10.24581 0.000664 0.000664 0.000956 +In 16.09821 16.09821 4.38725 0.00056 0.00056 0.000712 +In 16.09821 4.38725 16.09821 0.00056 0.000712 0.00056 +In 16.09821 13.17402 1.46307 0.00056 -0.000712 -0.00056 +In 13.17402 16.09821 1.46307 -0.000712 0.00056 -0.00056 +In 4.38725 16.09821 16.09821 0.000712 0.00056 0.00056 +In 16.09821 1.46307 13.17402 0.00056 -0.00056 -0.000712 +In 13.17402 1.46307 16.09821 -0.000712 -0.00056 0.00056 +In 1.46307 16.09821 13.17402 -0.00056 0.00056 -0.000712 +In 1.46307 13.17402 16.09821 -0.00056 -0.000712 0.00056 +In 4.38725 1.46307 1.46307 0.000712 -0.00056 -0.00056 +In 1.46307 4.38725 1.46307 -0.00056 0.000712 -0.00056 +In 1.46307 1.46307 4.38725 -0.00056 -0.00056 0.000712 +In 16.09868 16.09868 16.09868 0.000259 0.000259 0.000259 +In 16.09868 1.4626 1.4626 0.000259 -0.000259 -0.000259 +In 1.4626 16.09868 1.4626 -0.000259 0.000259 -0.000259 +In 1.4626 1.4626 16.09868 -0.000259 -0.000259 0.000259 +P 8.78064 8.78064 8.78064 0.0 -0.0 0.0 +P 11.79599 8.78064 8.78064 0.003075 -0.0 0.0 +P 8.78064 11.79599 8.78064 0.0 0.003075 0.0 +P 8.78064 8.78064 11.79599 0.0 -0.0 0.003075 +P 8.78064 8.78064 5.76529 0.0 -0.0 -0.003075 +P 8.78064 5.76529 8.78064 0.0 -0.003075 0.0 +P 5.76529 8.78064 8.78064 -0.003075 -0.0 0.0 +P 11.74597 11.74597 11.74597 -0.000272 -0.000272 -0.000272 +P 11.70869 11.70869 5.85259 0.000747 0.000747 -0.000747 +P 11.70869 5.85259 11.70869 0.000747 -0.000747 0.000747 +P 5.85259 11.70869 11.70869 -0.000747 0.000747 0.000747 +P 11.74597 5.8153 5.8153 -0.000272 0.000272 0.000272 +P 5.8153 11.74597 5.8153 0.000272 -0.000272 0.000272 +P 5.8153 5.8153 11.74597 0.000272 0.000272 -0.000272 +P 5.85259 5.85259 5.85259 -0.000747 -0.000747 -0.000747 +P 14.65235 11.72271 8.78237 0.001394 0.000807 -0.000352 +P 14.65235 8.78237 11.72271 0.001394 -0.000352 0.000807 +P 11.72271 14.65235 8.78237 0.000807 0.001394 -0.000352 +P 11.72271 8.78237 14.65235 0.000807 -0.000352 0.001394 +P 8.78237 14.65235 11.72271 -0.000352 0.001394 0.000807 +P 8.78237 11.72271 14.65235 -0.000352 0.000807 0.001394 +P 14.65235 8.77891 5.83856 0.001394 0.000352 -0.000807 +P 14.65235 5.83856 8.77891 0.001394 -0.000807 0.000352 +P 8.77891 14.65235 5.83856 0.000352 0.001394 -0.000807 +P 5.83856 14.65235 8.77891 -0.000807 0.001394 0.000352 +P 8.77891 5.83856 14.65235 0.000352 -0.000807 0.001394 +P 5.83856 8.77891 14.65235 -0.000807 0.000352 0.001394 +P 11.72271 8.77891 2.90892 0.000807 0.000352 -0.001394 +P 8.77891 11.72271 2.90892 0.000352 0.000807 -0.001394 +P 11.72271 2.90892 8.77891 0.000807 -0.001394 0.000352 +P 8.77891 2.90892 11.72271 0.000352 -0.001394 0.000807 +P 2.90892 11.72271 8.77891 -0.001394 0.000807 0.000352 +P 2.90892 8.77891 11.72271 -0.001394 0.000352 0.000807 +P 8.78237 5.83856 2.90892 -0.000352 -0.000807 -0.001394 +P 8.78237 2.90892 5.83856 -0.000352 -0.001394 -0.000807 +P 5.83856 8.78237 2.90892 -0.000807 -0.000352 -0.001394 +P 5.83856 2.90892 8.78237 -0.000807 -0.001394 -0.000352 +P 2.90892 8.78237 5.83856 -0.001394 -0.000352 -0.000807 +P 2.90892 5.83856 8.78237 -0.001394 -0.000807 -0.000352 +P 14.6433 14.6433 11.71371 -0.001587 -0.001587 -0.00095 +P 14.6433 11.71371 14.6433 -0.001587 -0.00095 -0.001587 +P 11.71371 14.6433 14.6433 -0.00095 -0.001587 -0.001587 +P -0.0 8.78064 8.78064 0.0 -0.0 0.0 +P 14.63619 14.63619 5.8498 0.000178 0.000178 -0.000793 +P 14.63619 5.8498 14.63619 0.000178 -0.000793 0.000178 +P 8.78064 -0.0 8.78064 0.0 -0.0 0.0 +P 8.78064 8.78064 0.0 0.0 -0.0 0.0 +P 5.8498 14.63619 14.63619 -0.000793 0.000178 0.000178 +P 14.63619 11.71148 2.92509 0.000178 0.000793 -0.000178 +P 11.71148 14.63619 2.92509 0.000793 0.000178 -0.000178 +P 14.63619 2.92509 11.71148 0.000178 -0.000178 0.000793 +P 11.71148 2.92509 14.63619 0.000793 -0.000178 0.000178 +P 2.92509 14.63619 11.71148 -0.000178 0.000178 0.000793 +P 14.6433 5.84757 2.91798 -0.001587 0.00095 0.001587 +P 2.92509 11.71148 14.63619 -0.000178 0.000793 0.000178 +P 14.6433 2.91798 5.84757 -0.001587 0.001587 0.00095 +P 5.84757 14.6433 2.91798 0.00095 -0.001587 0.001587 +P 2.91798 14.6433 5.84757 0.001587 -0.001587 0.00095 +P 5.84757 2.91798 14.6433 0.00095 0.001587 -0.001587 +P 2.91798 5.84757 14.6433 0.001587 0.00095 -0.001587 +P 11.71371 2.91798 2.91798 -0.00095 0.001587 0.001587 +P 2.91798 11.71371 2.91798 0.001587 -0.00095 0.001587 +P 2.91798 2.91798 11.71371 0.001587 0.001587 -0.00095 +P 5.8498 2.92509 2.92509 -0.000793 -0.000178 -0.000178 +P 2.92509 5.8498 2.92509 -0.000178 -0.000793 -0.000178 +P 2.92509 2.92509 5.8498 -0.000178 -0.000178 -0.000793 +P 0.00072 11.71038 11.71038 0.000515 0.000372 0.000372 +P 11.71038 0.00072 11.71038 0.000372 0.000515 0.000372 +P 11.71038 11.71038 0.00072 0.000372 0.000372 0.000515 +P 17.56056 11.71038 5.8509 -0.000515 0.000372 -0.000372 +P 17.56056 5.8509 11.71038 -0.000515 -0.000372 0.000372 +P 11.71038 17.56056 5.8509 0.000372 -0.000515 -0.000372 +P 11.71038 5.8509 17.56056 0.000372 -0.000372 -0.000515 +P 5.8509 17.56056 11.71038 -0.000372 -0.000515 0.000372 +P 0.00072 5.8509 5.8509 0.000515 -0.000372 -0.000372 +P 5.8509 11.71038 17.56056 -0.000372 0.000372 -0.000515 +P 5.8509 0.00072 5.8509 -0.000372 0.000515 -0.000372 +P 5.8509 5.8509 0.00072 -0.000372 -0.000372 0.000515 +P -0.0 14.6435 8.78064 0.0 0.000975 0.0 +P 14.6435 -0.0 8.78064 0.000975 -0.0 0.0 +P -0.0 8.78064 14.6435 0.0 -0.0 0.000975 +P 14.6435 8.78064 0.0 0.000975 -0.0 0.0 +P 8.78064 -0.0 14.6435 0.0 -0.0 0.000975 +P 8.78064 14.6435 0.0 0.0 0.000975 0.0 +P -0.0 8.78064 2.91777 0.0 -0.0 -0.000975 +P -0.0 2.91777 8.78064 0.0 -0.000975 0.0 +P 8.78064 -0.0 2.91777 0.0 -0.0 -0.000975 +P 2.91777 -0.0 8.78064 -0.000975 -0.0 0.0 +P 8.78064 2.91777 0.0 0.0 -0.000975 0.0 +P 2.91777 8.78064 0.0 -0.000975 -0.0 0.0 +P 0.00065 14.6367 14.6367 -0.000689 3.8e-5 3.8e-5 +P 14.6367 0.00065 14.6367 3.8e-5 -0.000689 3.8e-5 +P 14.6367 14.6367 0.00065 3.8e-5 3.8e-5 -0.000689 +P 17.56062 14.6367 2.92457 0.000689 3.8e-5 -3.8e-5 +P 14.6367 17.56062 2.92457 3.8e-5 0.000689 -3.8e-5 +P 17.56062 2.92457 14.6367 0.000689 -3.8e-5 3.8e-5 +P 14.6367 2.92457 17.56062 3.8e-5 -3.8e-5 0.000689 +P 2.92457 17.56062 14.6367 -3.8e-5 0.000689 3.8e-5 +P 2.92457 14.6367 17.56062 -3.8e-5 3.8e-5 0.000689 +P 0.00065 2.92457 2.92457 -0.000689 -3.8e-5 -3.8e-5 +P 2.92457 0.00065 2.92457 -3.8e-5 -0.000689 -3.8e-5 +P 2.92457 2.92457 0.00065 -3.8e-5 -3.8e-5 -0.000689 +P -0.0 -0.0 11.71283 0.0 -0.0 -0.00031 +P -0.0 11.71283 0.0 0.0 -0.00031 0.0 +P 11.71283 -0.0 0.0 -0.00031 -0.0 0.0 +P -0.0 -0.0 5.84844 0.0 -0.0 0.00031 +P -0.0 5.84844 0.0 0.0 0.00031 0.0 +P 5.84844 -0.0 0.0 0.00031 -0.0 0.0 +P -0.0 -0.0 0.0 0.0 -0.0 0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89601816 stress="-6.4036 -0.0 -0.0 -0.0 -6.4036 0.0 -0.0 0.0 -6.4036" pbc="T T T" +In 10.29394 10.29394 10.29394 -0.001302 -0.001302 -0.001302 +In 10.29394 7.26734 7.26734 -0.001302 0.001302 0.001302 +In 7.26734 10.29394 7.26734 0.001302 -0.001302 0.001302 +In 7.26734 7.26734 10.29394 0.001302 0.001302 -0.001302 +In 13.21292 10.26058 7.30069 0.000196 -0.00035 0.00035 +In 13.21292 7.30069 10.26058 0.000196 0.00035 -0.00035 +In 10.26058 13.21292 7.30069 -0.00035 0.000196 0.00035 +In 10.26058 7.30069 13.21292 -0.00035 0.00035 0.000196 +In 7.30069 13.21292 10.26058 0.00035 0.000196 -0.00035 +In 7.30069 10.26058 13.21292 0.00035 -0.00035 0.000196 +In 10.26058 10.26058 4.34836 -0.00035 -0.00035 -0.000196 +In 10.26058 4.34836 10.26058 -0.00035 -0.000196 -0.00035 +In 4.34836 10.26058 10.26058 -0.000196 -0.00035 -0.00035 +In 7.30069 7.30069 4.34836 0.00035 0.00035 -0.000196 +In 7.30069 4.34836 7.30069 0.00035 -0.000196 0.00035 +In 4.34836 7.30069 7.30069 -0.000196 0.00035 0.00035 +In 13.19018 13.19018 10.23815 -0.001434 -0.001434 -0.002394 +In 13.19018 10.23815 13.19018 -0.001434 -0.002394 -0.001434 +In 10.23815 13.19018 13.19018 -0.002394 -0.001434 -0.001434 +In 13.19018 7.32313 4.3711 -0.001434 0.002394 0.001434 +In 13.19018 4.3711 7.32313 -0.001434 0.001434 0.002394 +In 7.32313 13.19018 4.3711 0.002394 -0.001434 0.001434 +In 4.3711 13.19018 7.32313 0.001434 -0.001434 0.002394 +In 7.32313 4.3711 13.19018 0.002394 0.001434 -0.001434 +In 4.3711 7.32313 13.19018 0.001434 0.002394 -0.001434 +In 10.23815 4.3711 4.3711 -0.002394 0.001434 0.001434 +In 4.3711 10.23815 4.3711 0.001434 -0.002394 0.001434 +In 4.3711 4.3711 10.23815 0.001434 0.001434 -0.002394 +In 16.10185 10.24611 10.24611 9.6e-5 0.00067 0.00067 +In 10.24611 16.10185 10.24611 0.00067 9.6e-5 0.00067 +In 10.24611 10.24611 16.10185 0.00067 0.00067 9.6e-5 +In 16.10185 7.31516 7.31516 9.6e-5 -0.00067 -0.00067 +In 13.1709 13.1709 4.39037 -0.000195 -0.000195 0.000195 +In 13.1709 4.39037 13.1709 -0.000195 0.000195 -0.000195 +In 7.31516 16.10185 7.31516 -0.00067 9.6e-5 -0.00067 +In 7.31516 7.31516 16.10185 -0.00067 -0.00067 9.6e-5 +In 4.39037 13.1709 13.1709 0.000195 -0.000195 -0.000195 +In 10.24611 7.31516 1.45942 0.00067 -0.00067 -9.6e-5 +In 7.31516 10.24611 1.45942 -0.00067 0.00067 -9.6e-5 +In 10.24611 1.45942 7.31516 0.00067 -9.6e-5 -0.00067 +In 7.31516 1.45942 10.24611 -0.00067 -9.6e-5 0.00067 +In 1.45942 10.24611 7.31516 -9.6e-5 0.00067 -0.00067 +In 1.45942 7.31516 10.24611 -9.6e-5 -0.00067 0.00067 +In 4.39037 4.39037 4.39037 0.000195 0.000195 0.000195 +In 16.10648 13.18288 7.31323 0.000359 0.000796 0.000766 +In 13.18288 16.10648 7.31323 0.000796 0.000359 0.000766 +In 16.10648 7.31323 13.18288 0.000359 0.000766 0.000796 +In 13.18288 7.31323 16.10648 0.000796 0.000766 0.000359 +In 7.31323 16.10648 13.18288 0.000766 0.000359 0.000796 +In 7.31323 13.18288 16.10648 0.000766 0.000796 0.000359 +In 16.10648 10.24805 4.37839 0.000359 -0.000766 -0.000796 +In 16.10648 4.37839 10.24805 0.000359 -0.000796 -0.000766 +In 10.24805 16.10648 4.37839 -0.000766 0.000359 -0.000796 +In 10.24805 4.37839 16.10648 -0.000766 -0.000796 0.000359 +In 4.37839 16.10648 10.24805 -0.000796 0.000359 -0.000766 +In 4.37839 10.24805 16.10648 -0.000796 -0.000766 0.000359 +In 13.18288 10.24805 1.45479 0.000796 -0.000766 -0.000359 +In 10.24805 13.18288 1.45479 -0.000766 0.000796 -0.000359 +In 13.18288 1.45479 10.24805 0.000796 -0.000359 -0.000766 +In 10.24805 1.45479 13.18288 -0.000766 -0.000359 0.000796 +In 1.45479 13.18288 10.24805 -0.000359 0.000796 -0.000766 +In 1.45479 10.24805 13.18288 -0.000359 -0.000766 0.000796 +In 7.31323 4.37839 1.45479 0.000766 -0.000796 -0.000359 +In 7.31323 1.45479 4.37839 0.000766 -0.000359 -0.000796 +In 4.37839 7.31323 1.45479 -0.000796 0.000766 -0.000359 +In 4.37839 1.45479 7.31323 -0.000796 -0.000359 0.000766 +In 1.45479 7.31323 4.37839 -0.000359 0.000766 -0.000796 +In 1.45479 4.37839 7.31323 -0.000359 -0.000796 0.000766 +In 16.10157 13.17364 13.17364 -0.002558 -0.001317 -0.001317 +In 13.17364 16.10157 13.17364 -0.001317 -0.002558 -0.001317 +In 13.17364 13.17364 16.10157 -0.001317 -0.001317 -0.002558 +In 16.10157 4.38764 4.38764 -0.002558 0.001317 0.001317 +In 4.38764 16.10157 4.38764 0.001317 -0.002558 0.001317 +In 4.38764 4.38764 16.10157 0.001317 0.001317 -0.002558 +In 13.17364 4.38764 1.45971 -0.001317 0.001317 0.002558 +In 13.17364 1.45971 4.38764 -0.001317 0.002558 0.001317 +In 4.38764 13.17364 1.45971 0.001317 -0.001317 0.002558 +In 1.45971 13.17364 4.38764 0.002558 -0.001317 0.001317 +In 4.38764 1.45971 13.17364 0.001317 0.002558 -0.001317 +In 1.45971 4.38764 13.17364 0.002558 0.001317 -0.001317 +In 16.10251 16.10251 10.24597 0.000275 0.000275 -0.000502 +In 16.10251 10.24597 16.10251 0.000275 -0.000502 0.000275 +In 10.24597 16.10251 16.10251 -0.000502 0.000275 0.000275 +In 16.10251 7.3153 1.45877 0.000275 0.000502 -0.000275 +In 16.10251 1.45877 7.3153 0.000275 -0.000275 0.000502 +In 7.3153 16.10251 1.45877 0.000502 0.000275 -0.000275 +In 1.45877 16.10251 7.3153 -0.000275 0.000275 0.000502 +In 7.3153 1.45877 16.10251 0.000502 -0.000275 0.000275 +In 1.45877 7.3153 16.10251 -0.000275 0.000502 0.000275 +In 10.24597 1.45877 1.45877 -0.000502 -0.000275 -0.000275 +In 1.45877 10.24597 1.45877 -0.000275 -0.000502 -0.000275 +In 1.45877 1.45877 10.24597 -0.000275 -0.000275 -0.000502 +In 16.0982 16.0982 4.38719 0.000888 0.000888 0.00121 +In 16.0982 4.38719 16.0982 0.000888 0.00121 0.000888 +In 16.0982 13.17409 1.46308 0.000888 -0.00121 -0.000888 +In 13.17409 16.0982 1.46308 -0.00121 0.000888 -0.000888 +In 4.38719 16.0982 16.0982 0.00121 0.000888 0.000888 +In 16.0982 1.46308 13.17409 0.000888 -0.000888 -0.00121 +In 13.17409 1.46308 16.0982 -0.00121 -0.000888 0.000888 +In 1.46308 16.0982 13.17409 -0.000888 0.000888 -0.00121 +In 1.46308 13.17409 16.0982 -0.000888 -0.00121 0.000888 +In 4.38719 1.46308 1.46308 0.00121 -0.000888 -0.000888 +In 1.46308 4.38719 1.46308 -0.000888 0.00121 -0.000888 +In 1.46308 1.46308 4.38719 -0.000888 -0.000888 0.00121 +In 16.0987 16.0987 16.0987 0.000144 0.000144 0.000144 +In 16.0987 1.46258 1.46258 0.000144 -0.000144 -0.000144 +In 1.46258 16.0987 1.46258 -0.000144 0.000144 -0.000144 +In 1.46258 1.46258 16.0987 -0.000144 -0.000144 0.000144 +P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 +P 11.79631 8.78064 8.78064 0.003213 0.0 -0.0 +P 8.78064 11.79631 8.78064 -0.0 0.003213 -0.0 +P 8.78064 8.78064 11.79631 -0.0 0.0 0.003213 +P 8.78064 8.78064 5.76497 -0.0 0.0 -0.003213 +P 8.78064 5.76497 8.78064 -0.0 -0.003213 -0.0 +P 5.76497 8.78064 8.78064 -0.003213 0.0 -0.0 +P 11.74602 11.74602 11.74602 -0.000846 -0.000846 -0.000846 +P 11.70867 11.70867 5.8526 0.001401 0.001401 -0.001401 +P 11.70867 5.8526 11.70867 0.001401 -0.001401 0.001401 +P 5.8526 11.70867 11.70867 -0.001401 0.001401 0.001401 +P 11.74602 5.81525 5.81525 -0.000846 0.000846 0.000846 +P 5.81525 11.74602 5.81525 0.000846 -0.000846 0.000846 +P 5.81525 5.81525 11.74602 0.000846 0.000846 -0.000846 +P 5.8526 5.8526 5.8526 -0.001401 -0.001401 -0.001401 +P 14.65233 11.72277 8.78237 0.002788 0.000856 -0.000557 +P 14.65233 8.78237 11.72277 0.002788 -0.000557 0.000856 +P 11.72277 14.65233 8.78237 0.000856 0.002788 -0.000557 +P 11.72277 8.78237 14.65233 0.000856 -0.000557 0.002788 +P 8.78237 14.65233 11.72277 -0.000557 0.002788 0.000856 +P 8.78237 11.72277 14.65233 -0.000557 0.000856 0.002788 +P 14.65233 8.77891 5.8385 0.002788 0.000557 -0.000856 +P 14.65233 5.8385 8.77891 0.002788 -0.000856 0.000557 +P 8.77891 14.65233 5.8385 0.000557 0.002788 -0.000856 +P 5.8385 14.65233 8.77891 -0.000856 0.002788 0.000557 +P 8.77891 5.8385 14.65233 0.000557 -0.000856 0.002788 +P 5.8385 8.77891 14.65233 -0.000856 0.000557 0.002788 +P 11.72277 8.77891 2.90895 0.000856 0.000557 -0.002788 +P 8.77891 11.72277 2.90895 0.000557 0.000856 -0.002788 +P 11.72277 2.90895 8.77891 0.000856 -0.002788 0.000557 +P 8.77891 2.90895 11.72277 0.000557 -0.002788 0.000856 +P 2.90895 11.72277 8.77891 -0.002788 0.000856 0.000557 +P 2.90895 8.77891 11.72277 -0.002788 0.000557 0.000856 +P 8.78237 5.8385 2.90895 -0.000557 -0.000856 -0.002788 +P 8.78237 2.90895 5.8385 -0.000557 -0.002788 -0.000856 +P 5.8385 8.78237 2.90895 -0.000856 -0.000557 -0.002788 +P 5.8385 2.90895 8.78237 -0.000856 -0.002788 -0.000557 +P 2.90895 8.78237 5.8385 -0.002788 -0.000557 -0.000856 +P 2.90895 5.8385 8.78237 -0.002788 -0.000856 -0.000557 +P 14.64317 14.64317 11.71339 -0.001801 -0.001801 0.00226 +P 14.64317 11.71339 14.64317 -0.001801 0.00226 -0.001801 +P 11.71339 14.64317 14.64317 0.00226 -0.001801 -0.001801 +P -0.0 8.78064 8.78064 -0.0 0.0 -0.0 +P 14.6362 14.6362 5.84982 0.000157 0.000157 -0.00156 +P 14.6362 5.84982 14.6362 0.000157 -0.00156 0.000157 +P 8.78064 -0.0 8.78064 -0.0 0.0 -0.0 +P 8.78064 8.78064 0.0 -0.0 0.0 -0.0 +P 5.84982 14.6362 14.6362 -0.00156 0.000157 0.000157 +P 14.6362 11.71146 2.92508 0.000157 0.00156 -0.000157 +P 11.71146 14.6362 2.92508 0.00156 0.000157 -0.000157 +P 14.6362 2.92508 11.71146 0.000157 -0.000157 0.00156 +P 11.71146 2.92508 14.6362 0.00156 -0.000157 0.000157 +P 2.92508 14.6362 11.71146 -0.000157 0.000157 0.00156 +P 14.64317 5.84788 2.91811 -0.001801 -0.00226 0.001801 +P 2.92508 11.71146 14.6362 -0.000157 0.00156 0.000157 +P 14.64317 2.91811 5.84788 -0.001801 0.001801 -0.00226 +P 5.84788 14.64317 2.91811 -0.00226 -0.001801 0.001801 +P 2.91811 14.64317 5.84788 0.001801 -0.001801 -0.00226 +P 5.84788 2.91811 14.64317 -0.00226 0.001801 -0.001801 +P 2.91811 5.84788 14.64317 0.001801 -0.00226 -0.001801 +P 11.71339 2.91811 2.91811 0.00226 0.001801 0.001801 +P 2.91811 11.71339 2.91811 0.001801 0.00226 0.001801 +P 2.91811 2.91811 11.71339 0.001801 0.001801 0.00226 +P 5.84982 2.92508 2.92508 -0.00156 -0.000157 -0.000157 +P 2.92508 5.84982 2.92508 -0.000157 -0.00156 -0.000157 +P 2.92508 2.92508 5.84982 -0.000157 -0.000157 -0.00156 +P 0.00082 11.71039 11.71039 -0.000333 0.000609 0.000609 +P 11.71039 0.00082 11.71039 0.000609 -0.000333 0.000609 +P 11.71039 11.71039 0.00082 0.000609 0.000609 -0.000333 +P 17.56045 11.71039 5.85088 0.000333 0.000609 -0.000609 +P 17.56045 5.85088 11.71039 0.000333 -0.000609 0.000609 +P 11.71039 17.56045 5.85088 0.000609 0.000333 -0.000609 +P 11.71039 5.85088 17.56045 0.000609 -0.000609 0.000333 +P 5.85088 17.56045 11.71039 -0.000609 0.000333 0.000609 +P 0.00082 5.85088 5.85088 -0.000333 -0.000609 -0.000609 +P 5.85088 11.71039 17.56045 -0.000609 0.000609 0.000333 +P 5.85088 0.00082 5.85088 -0.000609 -0.000333 -0.000609 +P 5.85088 5.85088 0.00082 -0.000609 -0.000609 -0.000333 +P -0.0 14.64354 8.78064 -0.0 0.001301 -0.0 +P 14.64354 -0.0 8.78064 0.001301 0.0 -0.0 +P -0.0 8.78064 14.64354 -0.0 0.0 0.001301 +P 14.64354 8.78064 0.0 0.001301 0.0 -0.0 +P 8.78064 -0.0 14.64354 -0.0 0.0 0.001301 +P 8.78064 14.64354 0.0 -0.0 0.001301 -0.0 +P -0.0 8.78064 2.91773 -0.0 0.0 -0.001301 +P -0.0 2.91773 8.78064 -0.0 -0.001301 -0.0 +P 8.78064 -0.0 2.91773 -0.0 0.0 -0.001301 +P 2.91773 -0.0 8.78064 -0.001301 0.0 -0.0 +P 8.78064 2.91773 0.0 -0.0 -0.001301 -0.0 +P 2.91773 8.78064 0.0 -0.001301 0.0 -0.0 +P 0.00063 14.63668 14.63668 -0.000933 0.000369 0.000369 +P 14.63668 0.00063 14.63668 0.000369 -0.000933 0.000369 +P 14.63668 14.63668 0.00063 0.000369 0.000369 -0.000933 +P 17.56064 14.63668 2.9246 0.000933 0.000369 -0.000369 +P 14.63668 17.56064 2.9246 0.000369 0.000933 -0.000369 +P 17.56064 2.9246 14.63668 0.000933 -0.000369 0.000369 +P 14.63668 2.9246 17.56064 0.000369 -0.000369 0.000933 +P 2.9246 17.56064 14.63668 -0.000369 0.000933 0.000369 +P 2.9246 14.63668 17.56064 -0.000369 0.000369 0.000933 +P 0.00063 2.9246 2.9246 -0.000933 -0.000369 -0.000369 +P 2.9246 0.00063 2.9246 -0.000369 -0.000933 -0.000369 +P 2.9246 2.9246 0.00063 -0.000369 -0.000369 -0.000933 +P -0.0 -0.0 11.71274 -0.0 0.0 0.000891 +P -0.0 11.71274 0.0 -0.0 0.000891 -0.0 +P 11.71274 -0.0 0.0 0.000891 0.0 -0.0 +P -0.0 -0.0 5.84854 -0.0 0.0 -0.000891 +P -0.0 5.84854 0.0 -0.0 -0.000891 -0.0 +P 5.84854 -0.0 0.0 -0.000891 0.0 -0.0 +P -0.0 -0.0 0.0 -0.0 0.0 -0.0 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96288709 stress="-6.8942 0.67487 0.0 0.67487 -6.8942 0.0 0.0 0.0 -5.60391" pbc="T T T" +In 11.78362 8.79208 8.70727 -0.010175 -0.013303 -0.011473 +In 8.79208 11.78362 8.70727 -0.013303 -0.010175 -0.011473 +In 8.78064 8.78064 12.18903 -0.0 -0.0 0.114323 +In 8.78064 8.78064 5.85595 -0.0 -0.0 0.000772 +In 8.76919 5.77766 8.70727 0.013303 0.010175 -0.011473 +In 5.77766 8.76919 8.70727 0.010175 0.013303 -0.011473 +In 11.76934 11.76934 11.76058 0.007116 0.007116 0.004353 +In 11.71939 11.71939 5.82429 -0.002331 -0.002331 -0.001556 +In 11.67905 5.88222 11.6709 0.010516 -0.010516 0.02117 +In 5.88222 11.67905 11.6709 -0.010516 0.010516 0.02117 +In 11.70252 5.85875 5.82257 0.005683 -0.005683 0.001666 +In 5.85875 11.70252 5.82257 -0.005683 0.005683 0.001666 +In 5.79193 5.79193 11.76058 -0.007116 -0.007116 0.004353 +In 5.84188 5.84188 5.82429 0.002331 0.002331 -0.001556 +In 14.63524 11.70918 8.76694 0.00129 0.001515 0.005646 +In 14.63929 8.78554 11.70548 -0.002803 0.002755 0.002833 +In 11.70918 14.63524 8.76694 0.001515 0.00129 0.005646 +In 11.76534 8.80205 14.72289 -0.002703 0.008873 -0.002627 +In 8.78554 14.63929 11.70548 0.002755 -0.002803 0.002833 +In 8.80205 11.76534 14.72289 0.008873 -0.002703 -0.002627 +In 14.67278 8.77993 5.80565 0.003648 -0.012634 -0.002022 +In 14.6275 5.85341 8.77044 -5.8e-5 0.002787 -0.000349 +In 8.77993 14.67278 5.80565 -0.012634 0.003648 -0.002022 +In 5.85341 14.6275 8.77044 0.002787 -5.8e-5 -0.000349 +In 8.75923 5.79593 14.72289 -0.008873 0.002703 -0.002627 +In 5.79593 8.75923 14.72289 0.002703 -0.008873 -0.002627 +In 11.71544 8.78331 2.92869 -0.001388 -0.000594 -0.002756 +In 8.78331 11.71544 2.92869 -0.000594 -0.001388 -0.002756 +In 11.70787 2.93377 8.77044 -0.002787 5.8e-5 -0.000349 +In 8.77574 2.92198 11.70548 -0.002755 0.002803 0.002833 +In 2.93377 11.70787 8.77044 5.8e-5 -0.002787 -0.000349 +In 2.92198 8.77574 11.70548 0.002803 -0.002755 0.002833 +In 8.77797 5.84583 2.92869 0.000594 0.001388 -0.002756 +In 8.78134 2.88849 5.80565 0.012634 -0.003648 -0.002022 +In 5.84583 8.77797 2.92869 0.001388 0.000594 -0.002756 +In 5.8521 2.92604 8.76694 -0.001515 -0.00129 0.005646 +In 2.88849 8.78134 5.80565 -0.003648 0.012634 -0.002022 +In 2.92604 5.8521 8.76694 -0.00129 -0.001515 0.005646 +In 14.65589 14.65589 11.69689 -0.001881 -0.001881 0.008938 +In 14.65049 11.71751 14.64165 -0.005133 0.00023 -0.003872 +In 11.71751 14.65049 14.64165 0.00023 -0.005133 -0.003872 +In 0.0 8.78064 8.77266 -0.0 -0.0 0.002103 +In 14.63982 14.63982 5.8492 -0.000418 -0.000418 0.000172 +In 14.63219 5.84922 14.61881 -0.002353 5.2e-5 -0.000469 +In 8.78064 0.0 8.77266 -0.0 -0.0 0.002103 +In 8.78064 8.78064 0.02504 -0.0 -0.0 -0.005172 +In 5.84922 14.63219 14.61881 5.2e-5 -0.002353 -0.000469 +In 14.64933 11.71898 2.91831 -0.002799 -0.002757 -0.002691 +In 11.71898 14.64933 2.91831 -0.002757 -0.002799 -0.002691 +In 14.62456 2.93672 11.70143 -2.3e-5 2.3e-5 0.004221 +In 11.71205 2.92909 14.61881 -5.2e-5 0.002353 -0.000469 +In 2.93672 14.62456 11.70143 2.3e-5 -2.3e-5 0.004221 +In 14.64284 5.84531 2.91705 0.000389 3.2e-5 0.001468 +In 2.92909 11.71205 14.61881 0.002353 -5.2e-5 -0.000469 +In 14.63284 2.92843 5.85003 -0.000989 0.000989 0.000616 +In 5.84531 14.64284 2.91705 3.2e-5 0.000389 0.001468 +In 2.92843 14.63284 5.85003 0.000989 -0.000989 0.000616 +In 5.84376 2.91079 14.64165 -0.00023 0.005133 -0.003872 +In 2.91079 5.84376 14.64165 0.005133 -0.00023 -0.003872 +In 11.71597 2.91844 2.91705 -3.2e-5 -0.000389 0.001468 +In 2.91844 11.71597 2.91705 -0.000389 -3.2e-5 0.001468 +In 2.90538 2.90538 11.69689 0.001881 0.001881 0.008938 +In 5.8423 2.91195 2.91831 0.002757 0.002799 -0.002691 +In 2.91195 5.8423 2.91831 0.002799 0.002757 -0.002691 +In 2.92145 2.92145 5.8492 0.000418 0.000418 0.000172 +In 0.00069 11.70842 11.6987 -0.000307 0.000646 0.003042 +In 11.70842 0.00069 11.6987 0.000646 -0.000307 0.003042 +In 11.72545 11.72545 0.02125 -0.001803 -0.001803 -0.004573 +In 0.00352 11.71427 5.85195 0.001647 -0.002431 0.000515 +In 17.56059 5.85285 11.6987 0.000307 -0.000646 0.003042 +In 11.71427 0.00352 5.85195 -0.002431 0.001647 0.000515 +In 11.71276 5.84851 0.01404 -0.001627 0.001627 -0.005159 +In 5.85285 17.56059 11.6987 -0.000646 0.000307 0.003042 +In 17.55776 5.84701 5.85195 -0.001647 0.002431 0.000515 +In 5.84851 11.71276 0.01404 0.001627 -0.001627 -0.005159 +In 5.84701 17.55776 5.85195 0.002431 -0.001647 0.000515 +In 5.83583 5.83583 0.02125 0.001803 0.001803 -0.004573 +In 0.00636 14.63551 8.77402 -6.2e-5 0.000559 0.002949 +In 14.63551 0.00636 8.77402 0.000559 -6.2e-5 0.002949 +In 0.0 8.78064 14.63059 -0.0 -0.0 -0.000347 +In 14.65696 8.78655 0.01612 -0.00307 0.006039 -0.002442 +In 8.78064 0.0 14.63059 -0.0 -0.0 -0.000347 +In 8.78655 14.65696 0.01612 0.006039 -0.00307 -0.002442 +In 0.0 8.78064 2.9043 -0.0 -0.0 0.000677 +In 17.55491 2.92577 8.77402 6.2e-5 -0.000559 0.002949 +In 8.78064 0.0 2.9043 -0.0 -0.0 0.000677 +In 2.92577 17.55491 8.77402 -0.000559 6.2e-5 0.002949 +In 8.77473 2.90431 0.01612 -0.006039 0.00307 -0.002442 +In 2.90431 8.77473 0.01612 0.00307 -0.006039 -0.002442 +In 0.00407 14.63813 14.62387 -0.002387 0.001311 -0.000387 +In 14.63813 0.00407 14.62387 0.001311 -0.002387 -0.000387 +In 14.64383 14.64383 17.5539 -0.001719 -0.001719 -0.000982 +In 0.00253 14.63834 2.92167 0.000157 -0.000592 -3.4e-5 +In 14.63834 0.00253 2.92167 -0.000592 0.000157 -3.4e-5 +In 17.5572 2.92314 14.62387 0.002387 -0.001311 -0.000387 +In 14.63771 2.92357 17.5496 0.000312 -0.000312 0.001556 +In 2.92314 17.5572 14.62387 -0.001311 0.002387 -0.000387 +In 2.92357 14.63771 17.5496 -0.000312 0.000312 0.001556 +In 17.55874 2.92293 2.92167 -0.000157 0.000592 -3.4e-5 +In 2.92293 17.55874 2.92167 0.000592 -0.000157 -3.4e-5 +In 2.91744 2.91744 17.5539 0.001719 0.001719 -0.000982 +In 0.0 0.0 11.7016 -0.0 -0.0 0.005266 +In 0.00712 11.71561 17.54907 -0.001783 0.000957 0.000612 +In 11.71561 0.00712 17.54907 0.000957 -0.001783 0.000612 +In 0.0 0.0 5.8493 -0.0 -0.0 0.001304 +In 17.55415 5.84567 17.54907 0.001783 -0.000957 0.000612 +In 5.84567 17.55415 17.54907 -0.000957 0.001783 0.000612 +In 0.0 0.0 17.55372 -0.0 -0.0 -0.001459 +P 8.78064 8.78064 9.81145 -0.0 -0.0 -0.040285 +P 10.46206 10.46206 10.0583 -0.024142 -0.024142 -0.016476 +P 10.2553 7.30597 7.30301 -0.007835 0.007835 0.013006 +P 7.30597 10.2553 7.30301 0.007835 -0.007835 0.013006 +P 7.09922 7.09922 10.0583 0.024142 0.024142 -0.016476 +P 13.2279 10.25983 7.2413 -0.006345 0.011817 0.005214 +P 13.17209 7.33214 10.23682 -0.001928 0.001197 -0.004748 +P 10.25983 13.2279 7.2413 0.011817 -0.006345 0.005214 +P 10.32259 7.23868 13.34818 -0.004564 0.004564 -0.019232 +P 7.33214 13.17209 10.23682 0.001197 -0.001928 -0.004748 +P 7.23868 10.32259 13.34818 0.004564 -0.004564 -0.019232 +P 10.24406 10.24406 4.38559 0.000726 0.000726 0.001526 +P 10.22914 4.38919 10.23682 -0.001197 0.001928 -0.004748 +P 4.38919 10.22914 10.23682 0.001928 -0.001197 -0.004748 +P 7.31721 7.31721 4.38559 -0.000726 -0.000726 0.001526 +P 7.30144 4.33337 7.2413 -0.011817 0.006345 0.005214 +P 4.33337 7.30144 7.2413 0.006345 -0.011817 0.005214 +P 13.19877 13.19877 10.23655 -0.00471 -0.00471 -0.008563 +P 13.18576 10.24042 13.19416 -0.00146 0.000877 -0.000705 +P 10.24042 13.18576 13.19416 0.000877 -0.00146 -0.000705 +P 13.1871 7.31182 4.37094 -0.002908 0.003453 0.004267 +P 13.16466 4.39662 7.30115 -0.001864 0.001864 -0.001001 +P 7.31182 13.1871 4.37094 0.003453 -0.002908 0.004267 +P 4.39662 13.16466 7.30115 0.001864 -0.001864 -0.001001 +P 7.32086 4.37552 13.19416 -0.000877 0.00146 -0.000705 +P 4.37552 7.32086 13.19416 0.00146 -0.000877 -0.000705 +P 10.24946 4.37417 4.37094 -0.003453 0.002908 0.004267 +P 4.37417 10.24946 4.37094 0.002908 -0.003453 0.004267 +P 4.36251 4.36251 10.23655 0.00471 0.00471 -0.008563 +P 16.09628 10.2465 10.23633 -0.000473 -0.001012 -0.003399 +P 10.2465 16.09628 10.23633 -0.001012 -0.000473 -0.003399 +P 10.25355 10.25355 16.13697 -0.000708 -0.000708 0.000209 +P 16.09785 7.3169 7.30969 -0.002422 0.002226 -0.002306 +P 13.18513 13.18513 4.37119 0.001369 0.001369 0.001078 +P 13.14966 4.41161 13.14714 0.004415 -0.004415 0.002843 +P 7.3169 16.09785 7.30969 0.002226 -0.002422 -0.002306 +P 7.30773 7.30773 16.13697 0.000708 0.000708 0.000209 +P 4.41161 13.14966 13.14714 -0.004415 0.004415 0.002843 +P 10.24854 7.31274 1.47164 0.000526 -0.000526 0.00269 +P 7.31274 10.24854 1.47164 -0.000526 0.000526 0.00269 +P 10.24438 1.46343 7.30969 -0.002226 0.002422 -0.002306 +P 7.31477 1.46499 10.23633 0.001012 0.000473 -0.003399 +P 1.46343 10.24438 7.30969 0.002422 -0.002226 -0.002306 +P 1.46499 7.31477 10.23633 0.000473 0.001012 -0.003399 +P 4.37614 4.37614 4.37119 -0.001369 -0.001369 0.001078 +P 16.10193 13.17747 7.31298 -0.001002 4.2e-5 -0.00344 +P 13.17747 16.10193 7.31298 4.2e-5 -0.001002 -0.00344 +P 16.09944 7.31766 13.16545 0.000942 -0.00161 -0.001117 +P 13.20878 7.30239 16.1338 -0.000922 -0.006272 -0.000829 +P 7.31766 16.09944 13.16545 -0.00161 0.000942 -0.001117 +P 7.30239 13.20878 16.1338 -0.006272 -0.000922 -0.000829 +P 16.1247 10.25581 4.36357 -0.00273 0.001543 0.002104 +P 16.09325 4.3932 10.23618 -0.00087 0.000916 -0.001664 +P 10.25581 16.1247 4.36357 0.001543 -0.00273 0.002104 +P 10.25889 4.35249 16.1338 0.006272 0.000922 -0.000829 +P 4.3932 16.09325 10.23618 0.000916 -0.00087 -0.001664 +P 4.35249 10.25889 16.1338 0.000922 0.006272 -0.000829 +P 13.18294 10.24782 1.46852 0.001277 -0.001003 0.00156 +P 10.24782 13.18294 1.46852 -0.001003 0.001277 0.00156 +P 13.16807 1.46803 10.23618 -0.000916 0.00087 -0.001664 +P 10.24361 1.46183 13.16545 0.00161 -0.000942 -0.001117 +P 1.46803 13.16807 10.23618 0.00087 -0.000916 -0.001664 +P 1.46183 10.24361 13.16545 -0.000942 0.00161 -0.001117 +P 7.31346 4.37833 1.46852 0.001003 -0.001277 0.00156 +P 7.30547 1.43658 4.36357 -0.001543 0.00273 0.002104 +P 4.37833 7.31346 1.46852 -0.001277 0.001003 0.00156 +P 4.38381 1.45934 7.31298 -4.2e-5 0.001002 -0.00344 +P 1.43658 7.30547 4.36357 0.00273 -0.001543 0.002104 +P 1.45934 4.38381 7.31298 0.001002 -4.2e-5 -0.00344 +P 16.10197 13.17564 13.16298 -0.000951 -9.8e-5 -0.002333 +P 13.17564 16.10197 13.16298 -9.8e-5 -0.000951 -0.002333 +P 13.17768 13.17768 16.09778 0.000316 0.000316 0.00074 +P 16.09866 4.38503 4.38636 0.000111 -0.000582 -0.00164 +P 4.38503 16.09866 4.38636 -0.000582 0.000111 -0.00164 +P 4.3836 4.3836 16.09778 -0.000316 -0.000316 0.00074 +P 13.18112 4.38015 1.4595 0.000177 -0.000177 0.000289 +P 13.17624 1.46261 4.38636 0.000582 -0.000111 -0.00164 +P 4.38015 13.18112 1.4595 -0.000177 0.000177 0.000289 +P 1.46261 13.17624 4.38636 -0.000111 0.000582 -0.00164 +P 4.38564 1.4593 13.16298 9.8e-5 0.000951 -0.002333 +P 1.4593 4.38564 13.16298 0.000951 9.8e-5 -0.002333 +P 16.10938 16.10938 10.2304 -0.001242 -0.001242 -0.003031 +P 16.10592 10.2461 16.09774 -0.00061 -0.002298 0.000959 +P 10.2461 16.10592 16.09774 -0.002298 -0.00061 0.000959 +P 16.10578 7.30804 1.45835 0.000972 -0.001516 0.001502 +P 16.0968 1.46447 7.30911 0.000636 -0.000636 -0.001984 +P 7.30804 16.10578 1.45835 -0.001516 0.000972 0.001502 +P 1.46447 16.0968 7.30911 -0.000636 0.000636 -0.001984 +P 7.31517 1.45535 16.09774 0.002298 0.00061 0.000959 +P 1.45535 7.31517 16.09774 0.00061 0.002298 0.000959 +P 10.25323 1.45549 1.45835 0.001516 -0.000972 0.001502 +P 1.45549 10.25323 1.45835 -0.000972 0.001516 0.001502 +P 1.4519 1.4519 10.2304 0.001242 0.001242 -0.003031 +P 16.10071 16.10071 4.38359 -8.1e-5 -8.1e-5 -0.001888 +P 16.0938 4.38613 16.0826 -0.000783 0.000635 5.9e-5 +P 16.10715 13.17898 1.45004 0.000603 0.000601 0.000205 +P 13.17898 16.10715 1.45004 0.000601 0.000603 0.000205 +P 4.38613 16.0938 16.0826 0.000635 -0.000783 5.9e-5 +P 16.09369 1.46759 13.15702 -0.000356 0.000356 -0.001275 +P 13.17514 1.46748 16.0826 -0.000635 0.000783 5.9e-5 +P 1.46759 16.09369 13.15702 0.000356 -0.000356 -0.001275 +P 1.46748 13.17514 16.0826 0.000783 -0.000635 5.9e-5 +P 4.3823 1.45412 1.45004 -0.000601 -0.000603 0.000205 +P 1.45412 4.3823 1.45004 -0.000603 -0.000601 0.000205 +P 1.46056 1.46056 4.38359 8.1e-5 8.1e-5 -0.001888 +P 16.10208 16.10208 16.08474 0.000389 0.000389 -0.001632 +P 16.09858 1.46269 1.45447 6.2e-5 -6.2e-5 -0.00079 +P 1.46269 16.09858 1.45447 -6.2e-5 6.2e-5 -0.00079 +P 1.45919 1.45919 16.08474 -0.000389 -0.000389 -0.001632 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96362118 stress="-6.87803 0.65194 0.0 0.65194 -6.87803 0.0 0.0 0.0 -5.64695" pbc="T T T" +In 11.78313 8.79144 8.70671 -0.004997 -0.007612 -0.007911 +In 8.79144 11.78313 8.70671 -0.007612 -0.004997 -0.007911 +In 8.78064 8.78064 12.19454 -0.0 -0.0 0.010464 +In 8.78064 8.78064 5.85598 -0.0 -0.0 -0.000515 +In 8.76983 5.77815 8.70671 0.007612 0.004997 -0.007911 +In 5.77815 8.76983 8.70671 0.004997 0.007612 -0.007911 +In 11.76968 11.76968 11.76079 -0.000464 -0.000464 -0.006715 +In 11.71928 11.71928 5.82421 -0.000736 -0.000736 -0.001788 +In 11.67956 5.88172 11.67192 0.009806 -0.009806 0.00723 +In 5.88172 11.67956 11.67192 -0.009806 0.009806 0.00723 +In 11.7028 5.85848 5.82265 0.000175 -0.000175 0.003811 +In 5.85848 11.7028 5.82265 -0.000175 0.000175 0.003811 +In 5.79159 5.79159 11.76079 0.000464 0.000464 -0.006715 +In 5.84199 5.84199 5.82421 0.000736 0.000736 -0.001788 +In 14.6353 11.70925 8.76722 0.001373 0.000967 0.001938 +In 14.63916 8.78567 11.70562 -0.00199 0.000524 -0.000611 +In 11.70925 14.6353 8.76722 0.000967 0.001373 0.001938 +In 11.76521 8.80248 14.72276 -0.000597 0.003254 -0.000943 +In 8.78567 14.63916 11.70562 0.000524 -0.00199 -0.000611 +In 8.80248 11.76521 14.72276 0.003254 -0.000597 -0.000943 +In 14.67296 8.77932 5.80555 -0.001083 -0.003119 0.001432 +In 14.6275 5.85354 8.77042 -0.000587 0.002445 -0.000181 +In 8.77932 14.67296 5.80555 -0.003119 -0.001083 0.001432 +In 5.85354 14.6275 8.77042 0.002445 -0.000587 -0.000181 +In 8.7588 5.79606 14.72276 -0.003254 0.000597 -0.000943 +In 5.79606 8.7588 14.72276 0.000597 -0.003254 -0.000943 +In 11.71538 8.78328 2.92855 -0.001089 0.000171 -0.000526 +In 8.78328 11.71538 2.92855 0.000171 -0.001089 -0.000526 +In 11.70773 2.93378 8.77042 -0.002445 0.000587 -0.000181 +In 8.7756 2.92212 11.70562 -0.000524 0.00199 -0.000611 +In 2.93378 11.70773 8.77042 0.000587 -0.002445 -0.000181 +In 2.92212 8.7756 11.70562 0.00199 -0.000524 -0.000611 +In 8.778 5.8459 2.92855 -0.000171 0.001089 -0.000526 +In 8.78195 2.88832 5.80555 0.003119 0.001083 0.001432 +In 5.8459 8.778 2.92855 0.001089 -0.000171 -0.000526 +In 5.85202 2.92598 8.76722 -0.000967 -0.001373 0.001938 +In 2.88832 8.78195 5.80555 0.001083 0.003119 0.001432 +In 2.92598 5.85202 8.76722 -0.001373 -0.000967 0.001938 +In 14.6558 14.6558 11.69732 -0.002589 -0.002589 0.002395 +In 14.65024 11.71752 14.64146 -0.002294 -9.5e-5 -0.001521 +In 11.71752 14.65024 14.64146 -9.5e-5 -0.002294 -0.001521 +In -0.0 8.78064 8.77276 -0.0 -0.0 3.0e-5 +In 14.6398 14.6398 5.84921 -7.8e-5 -7.8e-5 -0.000525 +In 14.63207 5.84922 14.61879 1.4e-5 0.000104 0.000113 +In 8.78064 -0.0 8.77276 -0.0 -0.0 3.0e-5 +In 8.78064 8.78064 0.02479 -0.0 -0.0 -0.000928 +In 5.84922 14.63207 14.61879 0.000104 1.4e-5 0.000113 +In 14.64919 11.71884 2.91818 -0.001516 -0.000571 -0.000518 +In 11.71884 14.64919 2.91818 -0.000571 -0.001516 -0.000518 +In 14.62456 2.93672 11.70164 0.000858 -0.000858 -9.3e-5 +In 11.71205 2.9292 14.61879 -0.000104 -1.4e-5 0.000113 +In 2.93672 14.62456 11.70164 -0.000858 0.000858 -9.3e-5 +In 14.64286 5.84531 2.91712 -0.000699 0.000906 0.001847 +In 2.9292 11.71205 14.61879 -1.4e-5 -0.000104 0.000113 +In 14.6328 2.92848 5.85006 -0.000746 0.000746 0.000215 +In 5.84531 14.64286 2.91712 0.000906 -0.000699 0.001847 +In 2.92848 14.6328 5.85006 0.000746 -0.000746 0.000215 +In 5.84375 2.91104 14.64146 9.5e-5 0.002294 -0.001521 +In 2.91104 5.84375 14.64146 0.002294 9.5e-5 -0.001521 +In 11.71597 2.91842 2.91712 -0.000906 0.000699 0.001847 +In 2.91842 11.71597 2.91712 0.000699 -0.000906 0.001847 +In 2.90547 2.90547 11.69732 0.002589 0.002589 0.002395 +In 5.84243 2.91208 2.91818 0.000571 0.001516 -0.000518 +In 2.91208 5.84243 2.91818 0.001516 0.000571 -0.000518 +In 2.92147 2.92147 5.84921 7.8e-5 7.8e-5 -0.000525 +In 0.00067 11.70846 11.69885 -0.000389 0.000214 -1.3e-5 +In 11.70846 0.00067 11.69885 0.000214 -0.000389 -1.3e-5 +In 11.72536 11.72536 0.02103 -0.000453 -0.000453 -0.001243 +In 0.00359 11.71415 5.85198 0.001026 -0.00149 3.0e-5 +In 17.5606 5.85282 11.69885 0.000389 -0.000214 -1.3e-5 +In 11.71415 0.00359 5.85198 -0.00149 0.001026 3.0e-5 +In 11.71268 5.84859 0.0138 -0.000594 0.000594 -0.001751 +In 5.85282 17.5606 11.69885 -0.000214 0.000389 -1.3e-5 +In 17.55768 5.84713 5.85198 -0.001026 0.00149 3.0e-5 +In 5.84859 11.71268 0.0138 0.000594 -0.000594 -0.001751 +In 5.84713 17.55768 5.85198 0.00149 -0.001026 3.0e-5 +In 5.83591 5.83591 0.02103 0.000453 0.000453 -0.001243 +In 0.00636 14.63553 8.77416 -0.000233 -2.6e-5 0.000561 +In 14.63553 0.00636 8.77416 -2.6e-5 -0.000233 0.000561 +In -0.0 8.78064 14.63057 -0.0 -0.0 -0.00026 +In 14.65681 8.78684 0.01601 -0.001588 0.001796 -0.001135 +In 8.78064 -0.0 14.63057 -0.0 -0.0 -0.00026 +In 8.78684 14.65681 0.01601 0.001796 -0.001588 -0.001135 +In -0.0 8.78064 2.90433 -0.0 -0.0 0.001936 +In 17.55491 2.92574 8.77416 0.000233 2.6e-5 0.000561 +In 8.78064 -0.0 2.90433 -0.0 -0.0 0.001936 +In 2.92574 17.55491 8.77416 2.6e-5 0.000233 0.000561 +In 8.77443 2.90446 0.01601 -0.001796 0.001588 -0.001135 +In 2.90446 8.77443 0.01601 0.001588 -0.001796 -0.001135 +In 0.00396 14.63819 14.62385 -0.001156 0.000297 -2.1e-5 +In 14.63819 0.00396 14.62385 0.000297 -0.001156 -2.1e-5 +In 14.64375 14.64375 17.55385 -0.000517 -0.000517 0.000135 +In 0.00254 14.63832 2.92166 0.000146 -0.000102 -8.1e-5 +In 14.63832 0.00254 2.92166 -0.000102 0.000146 -8.1e-5 +In 17.55732 2.92308 14.62385 0.001156 -0.000297 -2.1e-5 +In 14.63772 2.92355 17.54968 0.000126 -0.000126 0.001276 +In 2.92308 17.55732 14.62385 -0.000297 0.001156 -2.1e-5 +In 2.92355 14.63772 17.54968 -0.000126 0.000126 0.001276 +In 17.55873 2.92296 2.92166 -0.000146 0.000102 -8.1e-5 +In 2.92296 17.55873 2.92166 0.000102 -0.000146 -8.1e-5 +In 2.91753 2.91753 17.55385 0.000517 0.000517 0.000135 +In -0.0 -0.0 11.70186 -0.0 -0.0 0.000885 +In 0.00704 11.71565 17.5491 -0.001036 0.000481 0.000604 +In 11.71565 0.00704 17.5491 0.000481 -0.001036 0.000604 +In -0.0 -0.0 5.84936 -0.0 -0.0 1.0e-5 +In 17.55424 5.84562 17.5491 0.001036 -0.000481 0.000604 +In 5.84562 17.55424 17.5491 -0.000481 0.001036 0.000604 +In -0.0 -0.0 17.55365 -0.0 -0.0 -0.000697 +P 8.78064 8.78064 9.80951 -0.0 -0.0 0.03687 +P 10.46089 10.46089 10.05751 -0.015186 -0.015186 -0.00221 +P 10.25493 7.30635 7.30364 -0.002318 0.002318 -0.000257 +P 7.30635 10.25493 7.30364 0.002318 -0.002318 -0.000257 +P 7.10038 7.10038 10.05751 0.015186 0.015186 -0.00221 +P 13.22759 10.2604 7.24155 -0.001448 0.003208 0.001873 +P 13.17199 7.3322 10.23659 -0.003128 -0.000529 -0.000264 +P 10.2604 13.22759 7.24155 0.003208 -0.001448 0.001873 +P 10.32237 7.2389 13.34725 0.007626 -0.007626 -0.000202 +P 7.3322 13.17199 10.23659 -0.000529 -0.003128 -0.000264 +P 7.2389 10.32237 13.34725 -0.007626 0.007626 -0.000202 +P 10.2441 10.2441 4.38567 -0.000383 -0.000383 -0.000418 +P 10.22908 4.38928 10.23659 0.000529 0.003128 -0.000264 +P 4.38928 10.22908 10.23659 0.003128 0.000529 -0.000264 +P 7.31718 7.31718 4.38567 0.000383 0.000383 -0.000418 +P 7.30087 4.33368 7.24155 -0.003208 0.001448 0.001873 +P 4.33368 7.30087 7.24155 0.001448 -0.003208 0.001873 +P 13.19854 13.19854 10.23614 -0.001477 -0.001477 -0.002461 +P 13.18569 10.24046 13.19413 -0.001633 0.000943 -0.000766 +P 10.24046 13.18569 13.19413 0.000943 -0.001633 -0.000766 +P 13.18696 7.31199 4.37115 -0.002768 0.000646 0.001054 +P 13.16457 4.39671 7.3011 2.0e-6 -2.0e-6 0.000839 +P 7.31199 13.18696 4.37115 0.000646 -0.002768 0.001054 +P 4.39671 13.16457 7.3011 -2.0e-6 2.0e-6 0.000839 +P 7.32081 4.37559 13.19413 -0.000943 0.001633 -0.000766 +P 4.37559 7.32081 13.19413 0.001633 -0.000943 -0.000766 +P 10.24929 4.37431 4.37115 -0.000646 0.002768 0.001054 +P 4.37431 10.24929 4.37115 0.002768 -0.000646 0.001054 +P 4.36273 4.36273 10.23614 0.001477 0.001477 -0.002461 +P 16.09626 10.24645 10.23616 0.000177 -0.000292 -5.2e-5 +P 10.24645 16.09626 10.23616 -0.000292 0.000177 -5.2e-5 +P 10.25351 10.25351 16.13698 -0.001133 -0.001133 -0.000521 +P 16.09773 7.317 7.30958 4.0e-6 0.000538 0.000145 +P 13.1852 13.1852 4.37124 0.000132 0.000132 -0.000739 +P 13.14988 4.4114 13.14728 0.004514 -0.004514 0.00559 +P 7.317 16.09773 7.30958 0.000538 4.0e-6 0.000145 +P 7.30776 7.30776 16.13698 0.001133 0.001133 -0.000521 +P 4.4114 13.14988 13.14728 -0.004514 0.004514 0.00559 +P 10.24856 7.31271 1.47177 -4.5e-5 4.5e-5 -0.000763 +P 7.31271 10.24856 1.47177 4.5e-5 -4.5e-5 -0.000763 +P 10.24427 1.46355 7.30958 -0.000538 -4.0e-6 0.000145 +P 7.31482 1.46501 10.23616 0.000292 -0.000177 -5.2e-5 +P 1.46355 10.24427 7.30958 -4.0e-6 -0.000538 0.000145 +P 1.46501 7.31482 10.23616 -0.000177 0.000292 -5.2e-5 +P 4.37608 4.37608 4.37124 -0.000132 -0.000132 -0.000739 +P 16.10189 13.17747 7.31281 0.000112 -0.000175 -0.001069 +P 13.17747 16.10189 7.31281 -0.000175 0.000112 -0.001069 +P 16.09949 7.31758 13.1654 -0.000327 -0.000548 -0.000295 +P 13.20874 7.30208 16.13376 -0.002369 -0.000836 -0.002868 +P 7.31758 16.09949 13.1654 -0.000548 -0.000327 -0.000295 +P 7.30208 13.20874 16.13376 -0.000836 -0.002369 -0.002868 +P 16.12456 10.25588 4.36367 -0.002175 -0.000144 0.001087 +P 16.09321 4.39325 10.2361 -0.001032 0.000802 -0.000117 +P 10.25588 16.12456 4.36367 -0.000144 -0.002175 0.001087 +P 10.25919 4.35254 16.13376 0.000836 0.002369 -0.002868 +P 4.39325 16.09321 10.2361 0.000802 -0.001032 -0.000117 +P 4.35254 10.25919 16.13376 0.002369 0.000836 -0.002868 +P 13.183 10.24777 1.4686 -0.001496 -0.000468 -0.00057 +P 10.24777 13.183 1.4686 -0.000468 -0.001496 -0.00057 +P 13.16803 1.46807 10.2361 -0.000802 0.001032 -0.000117 +P 10.24369 1.46179 13.1654 0.000548 0.000327 -0.000295 +P 1.46807 13.16803 10.2361 0.001032 -0.000802 -0.000117 +P 1.46179 10.24369 13.1654 0.000327 0.000548 -0.000295 +P 7.3135 4.37827 1.4686 0.000468 0.001496 -0.00057 +P 7.30539 1.43671 4.36367 0.000144 0.002175 0.001087 +P 4.37827 7.3135 1.4686 0.001496 0.000468 -0.00057 +P 4.3838 1.45939 7.31281 0.000175 -0.000112 -0.001069 +P 1.43671 7.30539 4.36367 0.002175 0.000144 0.001087 +P 1.45939 4.3838 7.31281 -0.000112 0.000175 -0.001069 +P 16.10193 13.17563 13.16287 -0.000748 -0.000844 -0.000146 +P 13.17563 16.10193 13.16287 -0.000844 -0.000748 -0.000146 +P 13.17769 13.17769 16.09781 -0.000498 -0.000498 -0.000419 +P 16.09867 4.38501 4.38628 6.5e-5 -0.000206 -0.000458 +P 4.38501 16.09867 4.38628 -0.000206 6.5e-5 -0.000458 +P 4.38358 4.38358 16.09781 0.000498 0.000498 -0.000419 +P 13.18113 4.38015 1.45952 -0.000902 0.000902 -0.000203 +P 13.17627 1.46261 4.38628 0.000206 -6.5e-5 -0.000458 +P 4.38015 13.18113 1.45952 0.000902 -0.000902 -0.000203 +P 1.46261 13.17627 4.38628 -6.5e-5 0.000206 -0.000458 +P 4.38564 1.45935 13.16287 0.000844 0.000748 -0.000146 +P 1.45935 4.38564 13.16287 0.000748 0.000844 -0.000146 +P 16.10932 16.10932 10.23026 -0.001416 -0.001416 0.001101 +P 16.10589 10.24599 16.09779 -0.00115 6.4e-5 -0.001233 +P 10.24599 16.10589 16.09779 6.4e-5 -0.00115 -0.001233 +P 16.10583 7.30797 1.45842 -0.000591 0.000137 -0.000574 +P 16.09683 1.46444 7.30902 1.2e-5 -1.2e-5 -0.000433 +P 7.30797 16.10583 1.45842 0.000137 -0.000591 -0.000574 +P 1.46444 16.09683 7.30902 -1.2e-5 1.2e-5 -0.000433 +P 7.31528 1.45538 16.09779 -6.4e-5 0.00115 -0.001233 +P 1.45538 7.31528 16.09779 0.00115 -6.4e-5 -0.001233 +P 10.25331 1.45545 1.45842 -0.000137 0.000591 -0.000574 +P 1.45545 10.25331 1.45842 0.000591 -0.000137 -0.000574 +P 1.45196 1.45196 10.23026 0.001416 0.001416 0.001101 +P 16.10071 16.10071 4.38349 4.0e-6 4.0e-6 -0.00116 +P 16.09376 4.38616 16.0826 -0.000154 0.000201 -0.000743 +P 16.10718 13.179 1.45005 -0.00051 0.00021 -0.000166 +P 13.179 16.10718 1.45005 0.00021 -0.00051 -0.000166 +P 4.38616 16.09376 16.0826 0.000201 -0.000154 -0.000743 +P 16.09367 1.46761 13.15696 -0.000363 0.000363 0.000297 +P 13.17511 1.46752 16.0826 -0.000201 0.000154 -0.000743 +P 1.46761 16.09367 13.15696 0.000363 -0.000363 0.000297 +P 1.46752 13.17511 16.0826 0.000154 -0.000201 -0.000743 +P 4.38227 1.4541 1.45005 -0.00021 0.00051 -0.000166 +P 1.4541 4.38227 1.45005 0.00051 -0.00021 -0.000166 +P 1.46057 1.46057 4.38349 -4.0e-6 -4.0e-6 -0.00116 +P 16.1021 16.1021 16.08466 -0.000269 -0.000269 -0.00081 +P 16.09859 1.46269 1.45443 0.000348 -0.000348 -0.000731 +P 1.46269 16.09859 1.45443 -0.000348 0.000348 -0.000731 +P 1.45917 1.45917 16.08466 0.000269 0.000269 -0.00081 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96362392 stress="-6.87397 0.64832 0.0 0.64832 -6.87397 0.0 0.0 0.0 -5.65377" pbc="T T T" +In 11.78304 8.79132 8.70661 -0.004012 -0.0065 -0.00722 +In 8.79132 11.78304 8.70661 -0.0065 -0.004012 -0.00722 +In 8.78064 8.78064 12.19558 -0.0 0.0 -0.009927 +In 8.78064 8.78064 5.85599 -0.0 0.0 -0.000541 +In 8.76995 5.77824 8.70661 0.0065 0.004012 -0.00722 +In 5.77824 8.76995 8.70661 0.004012 0.0065 -0.00722 +In 11.76975 11.76975 11.76083 -0.002452 -0.002452 -0.00907 +In 11.71926 11.71926 5.8242 -0.000166 -0.000166 -0.001792 +In 11.67965 5.88162 11.67212 0.009455 -0.009455 0.004305 +In 5.88162 11.67965 11.67212 -0.009455 0.009455 0.004305 +In 11.70285 5.85843 5.82266 -0.000917 0.000917 0.004285 +In 5.85843 11.70285 5.82266 0.000917 -0.000917 0.004285 +In 5.79153 5.79153 11.76083 0.002452 0.002452 -0.00907 +In 5.84202 5.84202 5.8242 0.000166 0.000166 -0.001792 +In 14.63531 11.70927 8.76727 0.00156 0.000872 0.001194 +In 14.63913 8.7857 11.70564 -0.001882 0.000215 -0.001065 +In 11.70927 14.63531 8.76727 0.000872 0.00156 0.001194 +In 11.76519 8.80256 14.72274 -0.00025 0.001952 -0.000599 +In 8.7857 14.63913 11.70564 0.000215 -0.001882 -0.001065 +In 8.80256 11.76519 14.72274 0.001952 -0.00025 -0.000599 +In 14.67299 8.77921 5.80553 -0.001988 -0.001383 0.002105 +In 14.6275 5.85357 8.77042 -0.000643 0.002233 -0.000208 +In 8.77921 14.67299 5.80553 -0.001383 -0.001988 0.002105 +In 5.85357 14.6275 8.77042 0.002233 -0.000643 -0.000208 +In 8.75872 5.79609 14.72274 -0.001952 0.00025 -0.000599 +In 5.79609 8.75872 14.72274 0.00025 -0.001952 -0.000599 +In 11.71536 8.78327 2.92853 -0.00097 0.000313 -1.9e-5 +In 8.78327 11.71536 2.92853 0.000313 -0.00097 -1.9e-5 +In 11.70771 2.93378 8.77042 -0.002233 0.000643 -0.000208 +In 8.77558 2.92214 11.70564 -0.000215 0.001882 -0.001065 +In 2.93378 11.70771 8.77042 0.000643 -0.002233 -0.000208 +In 2.92214 8.77558 11.70564 0.001882 -0.000215 -0.001065 +In 8.778 5.84591 2.92853 -0.000313 0.00097 -1.9e-5 +In 8.78207 2.88828 5.80553 0.001383 0.001988 0.002105 +In 5.84591 8.778 2.92853 0.00097 -0.000313 -1.9e-5 +In 5.85201 2.92597 8.76727 -0.000872 -0.00156 0.001194 +In 2.88828 8.78207 5.80553 0.001988 0.001383 0.002105 +In 2.92597 5.85201 8.76727 -0.00156 -0.000872 0.001194 +In 14.65578 14.65578 11.6974 -0.002686 -0.002686 0.001075 +In 14.65019 11.71752 14.64143 -0.001792 -0.000155 -0.001144 +In 11.71752 14.65019 14.64143 -0.000155 -0.001792 -0.001144 +In -0.0 8.78064 8.77278 -0.0 0.0 -0.000432 +In 14.6398 14.6398 5.84921 0.000139 0.000139 -0.000731 +In 14.63205 5.84922 14.61878 0.000656 9.8e-5 0.000196 +In 8.78064 -0.0 8.77278 -0.0 0.0 -0.000432 +In 8.78064 8.78064 0.02474 -0.0 0.0 7.6e-5 +In 5.84922 14.63205 14.61878 9.8e-5 0.000656 0.000196 +In 14.64917 11.71882 2.91815 -0.001324 -0.000225 -0.000176 +In 11.71882 14.64917 2.91815 -0.000225 -0.001324 -0.000176 +In 14.62456 2.93672 11.70168 0.000956 -0.000956 -0.000895 +In 11.71205 2.92922 14.61878 -9.8e-5 -0.000656 0.000196 +In 2.93672 14.62456 11.70168 -0.000956 0.000956 -0.000895 +In 14.64286 5.84531 2.91713 -0.001008 0.001094 0.001839 +In 2.92922 11.71205 14.61878 -0.000656 -9.8e-5 0.000196 +In 14.63279 2.92849 5.85007 -0.000653 0.000653 0.000169 +In 5.84531 14.64286 2.91713 0.001094 -0.001008 0.001839 +In 2.92849 14.63279 5.85007 0.000653 -0.000653 0.000169 +In 5.84375 2.91108 14.64143 0.000155 0.001792 -0.001144 +In 2.91108 5.84375 14.64143 0.001792 0.000155 -0.001144 +In 11.71597 2.91842 2.91713 -0.001094 0.001008 0.001839 +In 2.91842 11.71597 2.91713 0.001008 -0.001094 0.001839 +In 2.90549 2.90549 11.6974 0.002686 0.002686 0.001075 +In 5.84246 2.91211 2.91815 0.000225 0.001324 -0.000176 +In 2.91211 5.84246 2.91815 0.001324 0.000225 -0.000176 +In 2.92148 2.92148 5.84921 -0.000139 -0.000139 -0.000731 +In 0.00067 11.70846 11.69888 -0.000411 0.000124 -0.000567 +In 11.70846 0.00067 11.69888 0.000124 -0.000411 -0.000567 +In 11.72535 11.72535 0.02098 -0.000195 -0.000195 -0.000556 +In 0.00361 11.71413 5.85198 0.000929 -0.001278 -3.6e-5 +In 17.56061 5.85281 11.69888 0.000411 -0.000124 -0.000567 +In 11.71413 0.00361 5.85198 -0.001278 0.000929 -3.6e-5 +In 11.71267 5.84861 0.01375 -0.000489 0.000489 -0.001012 +In 5.85281 17.56061 11.69888 -0.000124 0.000411 -0.000567 +In 17.55767 5.84715 5.85198 -0.000929 0.001278 -3.6e-5 +In 5.84861 11.71267 0.01375 0.000489 -0.000489 -0.001012 +In 5.84715 17.55767 5.85198 0.001278 -0.000929 -3.6e-5 +In 5.83593 5.83593 0.02098 0.000195 0.000195 -0.000556 +In 0.00636 14.63554 8.77419 -0.000227 -0.000169 4.3e-5 +In 14.63554 0.00636 8.77419 -0.000169 -0.000227 4.3e-5 +In -0.0 8.78064 14.63057 -0.0 0.0 -0.000177 +In 14.65679 8.7869 0.01598 -0.001368 0.001052 -0.000893 +In 8.78064 -0.0 14.63057 -0.0 0.0 -0.000177 +In 8.7869 14.65679 0.01598 0.001052 -0.001368 -0.000893 +In -0.0 8.78064 2.90434 -0.0 0.0 0.002034 +In 17.55492 2.92574 8.77419 0.000227 0.000169 4.3e-5 +In 8.78064 -0.0 2.90434 -0.0 0.0 0.002034 +In 2.92574 17.55492 8.77419 0.000169 0.000227 4.3e-5 +In 8.77438 2.90449 0.01598 -0.001052 0.001368 -0.000893 +In 2.90449 8.77438 0.01598 0.001368 -0.001052 -0.000893 +In 0.00394 14.63821 14.62384 -0.000866 4.6e-5 2.9e-5 +In 14.63821 0.00394 14.62384 4.6e-5 -0.000866 2.9e-5 +In 14.64373 14.64373 17.55384 -0.000276 -0.000276 0.000347 +In 0.00254 14.63831 2.92166 0.000102 0.000127 -4.6e-5 +In 14.63831 0.00254 2.92166 0.000127 0.000102 -4.6e-5 +In 17.55734 2.92307 14.62384 0.000866 -4.6e-5 2.9e-5 +In 14.63772 2.92355 17.54969 7.6e-5 -7.6e-5 0.001169 +In 2.92307 17.55734 14.62384 -4.6e-5 0.000866 2.9e-5 +In 2.92355 14.63772 17.54969 -7.6e-5 7.6e-5 0.001169 +In 17.55873 2.92296 2.92166 -0.000102 -0.000127 -4.6e-5 +In 2.92296 17.55873 2.92166 -0.000127 -0.000102 -4.6e-5 +In 2.91754 2.91754 17.55384 0.000276 0.000276 0.000347 +In -0.0 -0.0 11.7019 -0.0 0.0 5.8e-5 +In 0.00702 11.71566 17.54911 -0.000927 0.000382 0.00058 +In 11.71566 0.00702 17.54911 0.000382 -0.000927 0.00058 +In -0.0 -0.0 5.84938 -0.0 0.0 -0.000449 +In 17.55426 5.84561 17.54911 0.000927 -0.000382 0.00058 +In 5.84561 17.55426 17.54911 -0.000382 0.000927 0.00058 +In -0.0 -0.0 17.55364 -0.0 0.0 -0.000516 +P 8.78064 8.78064 9.80914 -0.0 0.0 0.051204 +P 10.46067 10.46067 10.05736 -0.013308 -0.013308 0.000482 +P 10.25485 7.30642 7.30376 -0.001321 0.001321 -0.002641 +P 7.30642 10.25485 7.30376 0.001321 -0.001321 -0.002641 +P 7.1006 7.1006 10.05736 0.013308 0.013308 0.000482 +P 13.22754 10.26051 7.2416 -0.000561 0.001569 0.001272 +P 13.17198 7.33221 10.23655 -0.003351 -0.000851 0.000595 +P 10.26051 13.22754 7.2416 0.001569 -0.000561 0.001272 +P 10.32233 7.23894 13.34707 0.009878 -0.009878 0.003414 +P 7.33221 13.17198 10.23655 -0.000851 -0.003351 0.000595 +P 7.23894 10.32233 13.34707 -0.009878 0.009878 0.003414 +P 10.2441 10.2441 4.38568 -0.000586 -0.000586 -0.000757 +P 10.22907 4.3893 10.23655 0.000851 0.003351 0.000595 +P 4.3893 10.22907 10.23655 0.003351 0.000851 0.000595 +P 7.31717 7.31717 4.38568 0.000586 0.000586 -0.000757 +P 7.30076 4.33374 7.2416 -0.001569 0.000561 0.001272 +P 4.33374 7.30076 7.2416 0.000561 -0.001569 0.001272 +P 13.1985 13.1985 10.23606 -0.000846 -0.000846 -0.001252 +P 13.18567 10.24047 13.19412 -0.001664 0.00098 -0.000762 +P 10.24047 13.18567 13.19412 0.00098 -0.001664 -0.000762 +P 13.18693 7.31202 4.37119 -0.002732 0.000114 0.000486 +P 13.16455 4.39672 7.3011 0.000342 -0.000342 0.001175 +P 7.31202 13.18693 4.37119 0.000114 -0.002732 0.000486 +P 4.39672 13.16455 7.3011 -0.000342 0.000342 0.001175 +P 7.32081 4.3756 13.19412 -0.00098 0.001664 -0.000762 +P 4.3756 7.32081 13.19412 0.001664 -0.00098 -0.000762 +P 10.24926 4.37434 4.37119 -0.000114 0.002732 0.000486 +P 4.37434 10.24926 4.37119 0.002732 -0.000114 0.000486 +P 4.36278 4.36278 10.23606 0.000846 0.000846 -0.001252 +P 16.09626 10.24644 10.23613 0.000293 -0.000147 0.000591 +P 10.24644 16.09626 10.23613 -0.000147 0.000293 0.000591 +P 10.25351 10.25351 16.13698 -0.001212 -0.001212 -0.000656 +P 16.09771 7.31702 7.30956 0.000452 0.000212 0.000605 +P 13.18521 13.18521 4.37125 -0.000108 -0.000108 -0.001064 +P 13.14992 4.41136 13.14731 0.004512 -0.004512 0.006119 +P 7.31702 16.09771 7.30956 0.000212 0.000452 0.000605 +P 7.30777 7.30777 16.13698 0.001212 0.001212 -0.000656 +P 4.41136 13.14992 13.14731 -0.004512 0.004512 0.006119 +P 10.24857 7.31271 1.47179 -0.000147 0.000147 -0.001388 +P 7.31271 10.24857 1.47179 0.000147 -0.000147 -0.001388 +P 10.24425 1.46357 7.30956 -0.000212 -0.000452 0.000605 +P 7.31483 1.46502 10.23613 0.000147 -0.000293 0.000591 +P 1.46357 10.24425 7.30956 -0.000452 -0.000212 0.000605 +P 1.46502 7.31483 10.23613 -0.000293 0.000147 0.000591 +P 4.37607 4.37607 4.37125 0.000108 0.000108 -0.001064 +P 16.10188 13.17747 7.31278 0.000314 -0.000219 -0.000596 +P 13.17747 16.10188 7.31278 -0.000219 0.000314 -0.000596 +P 16.0995 7.31757 13.16539 -0.000561 -0.000353 -0.000125 +P 13.20873 7.30203 16.13375 -0.00265 0.000162 -0.003236 +P 7.31757 16.0995 13.16539 -0.000353 -0.000561 -0.000125 +P 7.30203 13.20873 16.13375 0.000162 -0.00265 -0.003236 +P 16.12454 10.25589 4.36369 -0.002058 -0.000478 0.00091 +P 16.0932 4.39326 10.23609 -0.001058 0.000781 0.000193 +P 10.25589 16.12454 4.36369 -0.000478 -0.002058 0.00091 +P 10.25925 4.35255 16.13375 -0.000162 0.00265 -0.003236 +P 4.39326 16.0932 10.23609 0.000781 -0.001058 0.000193 +P 4.35255 10.25925 16.13375 0.00265 -0.000162 -0.003236 +P 13.18302 10.24776 1.46861 -0.002007 -0.000372 -0.000955 +P 10.24776 13.18302 1.46861 -0.000372 -0.002007 -0.000955 +P 13.16802 1.46808 10.23609 -0.000781 0.001058 0.000193 +P 10.2437 1.46178 13.16539 0.000353 0.000561 -0.000125 +P 1.46808 13.16802 10.23609 0.001058 -0.000781 0.000193 +P 1.46178 10.2437 13.16539 0.000561 0.000353 -0.000125 +P 7.31351 4.37826 1.46861 0.000372 0.002007 -0.000955 +P 7.30538 1.43673 4.36369 0.000478 0.002058 0.00091 +P 4.37826 7.31351 1.46861 0.002007 0.000372 -0.000955 +P 4.3838 1.4594 7.31278 0.000219 -0.000314 -0.000596 +P 1.43673 7.30538 4.36369 0.002058 0.000478 0.00091 +P 1.4594 4.3838 7.31278 -0.000314 0.000219 -0.000596 +P 16.10192 13.17563 13.16285 -0.000722 -0.000979 0.00028 +P 13.17563 16.10192 13.16285 -0.000979 -0.000722 0.00028 +P 13.1777 13.1777 16.09782 -0.000655 -0.000655 -0.00063 +P 16.09867 4.385 4.38626 5.1e-5 -0.000128 -0.000217 +P 4.385 16.09867 4.38626 -0.000128 5.1e-5 -0.000217 +P 4.38358 4.38358 16.09782 0.000655 0.000655 -0.00063 +P 13.18113 4.38014 1.45952 -0.001098 0.001098 -0.000272 +P 13.17627 1.46261 4.38626 0.000128 -5.1e-5 -0.000217 +P 4.38014 13.18113 1.45952 0.001098 -0.001098 -0.000272 +P 1.46261 13.17627 4.38626 -5.1e-5 0.000128 -0.000217 +P 4.38564 1.45936 13.16285 0.000979 0.000722 0.00028 +P 1.45936 4.38564 13.16285 0.000722 0.000979 0.00028 +P 16.10931 16.10931 10.23023 -0.001443 -0.001443 0.001886 +P 16.10589 10.24597 16.0978 -0.001267 0.0005 -0.00162 +P 10.24597 16.10589 16.0978 0.0005 -0.001267 -0.00162 +P 16.10584 7.30796 1.45843 -0.000877 0.000445 -0.000927 +P 16.09684 1.46443 7.309 -0.000103 0.000103 -0.000125 +P 7.30796 16.10584 1.45843 0.000445 -0.000877 -0.000927 +P 1.46443 16.09684 7.309 0.000103 -0.000103 -0.000125 +P 7.3153 1.45539 16.0978 -0.0005 0.001267 -0.00162 +P 1.45539 7.3153 16.0978 0.001267 -0.0005 -0.00162 +P 10.25332 1.45544 1.45843 -0.000445 0.000877 -0.000927 +P 1.45544 10.25332 1.45843 0.000877 -0.000445 -0.000927 +P 1.45197 1.45197 10.23023 0.001443 0.001443 0.001886 +P 16.10071 16.10071 4.38348 1.8e-5 1.8e-5 -0.001003 +P 16.09375 4.38617 16.0826 -3.9e-5 0.000117 -0.000879 +P 16.10719 13.17901 1.45005 -0.000717 0.000135 -0.000228 +P 13.17901 16.10719 1.45005 0.000135 -0.000717 -0.000228 +P 4.38617 16.09375 16.0826 0.000117 -3.9e-5 -0.000879 +P 16.09367 1.46761 13.15695 -0.000361 0.000361 0.000609 +P 13.1751 1.46752 16.0826 -0.000117 3.9e-5 -0.000879 +P 1.46761 16.09367 13.15695 0.000361 -0.000361 0.000609 +P 1.46752 13.1751 16.0826 3.9e-5 -0.000117 -0.000879 +P 4.38226 1.45409 1.45005 -0.000135 0.000717 -0.000228 +P 1.45409 4.38226 1.45005 0.000717 -0.000135 -0.000228 +P 1.46057 1.46057 4.38348 -1.8e-5 -1.8e-5 -0.001003 +P 16.1021 16.1021 16.08464 -0.000391 -0.000391 -0.000658 +P 16.09859 1.46269 1.45442 0.000397 -0.000397 -0.000712 +P 1.46269 16.09859 1.45442 -0.000397 0.000397 -0.000712 +P 1.45917 1.45917 16.08464 0.000391 0.000391 -0.000658 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96380935 stress="-6.8687 0.65025 0.0 0.65025 -6.8687 0.0 0.0 0.0 -5.64572" pbc="T T T" +In 11.78272 8.79085 8.70612 -0.00145 -0.001994 -0.004398 +In 8.79085 11.78272 8.70612 -0.001994 -0.00145 -0.004398 +In 8.78064 8.78064 12.19635 0.0 -0.0 0.004773 +In 8.78064 8.78064 5.85597 0.0 -0.0 -0.001612 +In 8.77043 5.77855 8.70612 0.001994 0.00145 -0.004398 +In 5.77855 8.77043 8.70612 0.00145 0.001994 -0.004398 +In 11.76971 11.76971 11.76042 -0.005632 -0.005632 -0.011716 +In 11.71923 11.71923 5.82409 0.000269 0.000269 -0.001373 +In 11.68024 5.88103 11.67257 0.008156 -0.008156 0.000978 +In 5.88103 11.68024 11.67257 -0.008156 0.008156 0.000978 +In 11.70287 5.85841 5.8229 -0.001175 0.001175 0.00359 +In 5.85841 11.70287 5.8229 0.001175 -0.001175 0.00359 +In 5.79157 5.79157 11.76042 0.005632 0.005632 -0.011716 +In 5.84205 5.84205 5.82409 -0.000269 -0.000269 -0.001373 +In 14.6354 11.70933 8.76739 0.001523 0.000528 4.1e-5 +In 14.63901 8.78574 11.70562 -0.001703 -0.000464 -0.001283 +In 11.70933 14.6354 8.76739 0.000528 0.001523 4.1e-5 +In 11.76514 8.80275 14.72268 -0.000319 -8.2e-5 -0.000872 +In 8.78574 14.63901 11.70562 -0.000464 -0.001703 -0.001283 +In 8.80275 11.76514 14.72268 -8.2e-5 -0.000319 -0.000872 +In 14.67293 8.779 5.80562 -0.003081 0.001324 0.002589 +In 14.62747 5.85371 8.77041 -0.000772 0.001874 0.000502 +In 8.779 14.67293 5.80562 0.001324 -0.003081 0.002589 +In 5.85371 14.62747 8.77041 0.001874 -0.000772 0.000502 +In 8.75852 5.79613 14.72268 8.2e-5 0.000319 -0.000872 +In 5.79613 8.75852 14.72268 0.000319 8.2e-5 -0.000872 +In 11.7153 8.78328 2.9285 -0.000982 0.000161 -6.8e-5 +In 8.78328 11.7153 2.9285 0.000161 -0.000982 -6.8e-5 +In 11.70756 2.93381 8.77041 -0.001874 0.000772 0.000502 +In 8.77554 2.92227 11.70562 0.000464 0.001703 -0.001283 +In 2.93381 11.70756 8.77041 0.000772 -0.001874 0.000502 +In 2.92227 8.77554 11.70562 0.001703 0.000464 -0.001283 +In 8.77799 5.84598 2.9285 -0.000161 0.000982 -6.8e-5 +In 8.78228 2.88834 5.80562 -0.001324 0.003081 0.002589 +In 5.84598 8.77799 2.9285 0.000982 -0.000161 -6.8e-5 +In 5.85195 2.92587 8.76739 -0.000528 -0.001523 4.1e-5 +In 2.88834 8.78228 5.80562 0.003081 -0.001324 0.002589 +In 2.92587 5.85195 8.76739 -0.001523 -0.000528 4.1e-5 +In 14.65563 14.65563 11.69755 -0.002487 -0.002487 -0.00045 +In 14.65004 11.71752 14.64133 -0.001051 -0.000363 -0.00066 +In 11.71752 14.65004 14.64133 -0.000363 -0.001051 -0.00066 +In -0.0 8.78064 8.77278 0.0 -0.0 -0.000311 +In 14.6398 14.6398 5.84917 0.000194 0.000194 -0.000773 +In 14.63206 5.84923 14.61879 0.001541 0.000745 0.000961 +In 8.78064 -0.0 8.77278 0.0 -0.0 -0.000311 +In 8.78064 8.78064 0.02469 0.0 -0.0 0.00079 +In 5.84923 14.63206 14.61879 0.000745 0.001541 0.000961 +In 14.64907 11.71878 2.91812 -0.000834 -8.5e-5 -9.6e-5 +In 11.71878 14.64907 2.91812 -8.5e-5 -0.000834 -9.6e-5 +In 14.6246 2.93667 11.70168 0.001192 -0.001192 -0.001464 +In 11.71205 2.92921 14.61879 -0.000745 -0.001541 0.000961 +In 2.93667 14.6246 11.70168 -0.001192 0.001192 -0.001464 +In 14.64281 5.84536 2.91724 -0.001178 0.00111 0.001081 +In 2.92921 11.71205 14.61879 -0.001541 -0.000745 0.000961 +In 14.63274 2.92853 5.85009 -0.000285 0.000285 -8.1e-5 +In 5.84536 14.64281 2.91724 0.00111 -0.001178 0.001081 +In 2.92853 14.63274 5.85009 0.000285 -0.000285 -8.1e-5 +In 5.84376 2.91123 14.64133 0.000363 0.001051 -0.00066 +In 2.91123 5.84376 14.64133 0.001051 0.000363 -0.00066 +In 11.71591 2.91846 2.91724 -0.00111 0.001178 0.001081 +In 2.91846 11.71591 2.91724 0.001178 -0.00111 0.001081 +In 2.90565 2.90565 11.69755 0.002487 0.002487 -0.00045 +In 5.8425 2.91221 2.91812 8.5e-5 0.000834 -9.6e-5 +In 2.91221 5.8425 2.91812 0.000834 8.5e-5 -9.6e-5 +In 2.92148 2.92148 5.84917 -0.000194 -0.000194 -0.000773 +In 0.00064 11.70847 11.69888 -0.000146 7.2e-5 -0.000808 +In 11.70847 0.00064 11.69888 7.2e-5 -0.000146 -0.000808 +In 11.72532 11.72532 0.0209 -0.000262 -0.000262 -0.000425 +In 0.00367 11.71404 5.85199 0.000255 -0.000734 -0.000438 +In 17.56063 5.8528 11.69888 0.000146 -7.2e-5 -0.000808 +In 11.71404 0.00367 5.85199 -0.000734 0.000255 -0.000438 +In 11.71262 5.84865 0.01364 -0.000175 0.000175 -0.000552 +In 5.8528 17.56063 11.69888 -7.2e-5 0.000146 -0.000808 +In 17.5576 5.84724 5.85199 -0.000255 0.000734 -0.000438 +In 5.84865 11.71262 0.01364 0.000175 -0.000175 -0.000552 +In 5.84724 17.5576 5.85199 0.000734 -0.000255 -0.000438 +In 5.83596 5.83596 0.0209 0.000262 0.000262 -0.000425 +In 0.00635 14.63553 8.77422 -0.000233 -0.000249 -0.000182 +In 14.63553 0.00635 8.77422 -0.000249 -0.000233 -0.000182 +In -0.0 8.78064 14.63055 0.0 -0.0 -0.000245 +In 14.65668 8.78702 0.01591 -0.001195 -0.000902 -0.001212 +In 8.78064 -0.0 14.63055 0.0 -0.0 -0.000245 +In 8.78702 14.65668 0.01591 -0.000902 -0.001195 -0.001212 +In -0.0 8.78064 2.90445 0.0 -0.0 0.001374 +In 17.55493 2.92574 8.77422 0.000233 0.000249 -0.000182 +In 8.78064 -0.0 2.90445 0.0 -0.0 0.001374 +In 2.92574 17.55493 8.77422 0.000249 0.000233 -0.000182 +In 8.77426 2.90459 0.01591 0.000902 0.001195 -0.001212 +In 2.90459 8.77426 0.01591 0.001195 0.000902 -0.001212 +In 0.00387 14.63822 14.62384 -0.000366 -0.000425 -0.000135 +In 14.63822 0.00387 14.62384 -0.000425 -0.000366 -0.000135 +In 14.6437 14.6437 17.55385 -5.6e-5 -5.6e-5 1.2e-5 +In 0.00255 14.63831 2.92166 3.4e-5 0.000152 -0.000382 +In 14.63831 0.00255 2.92166 0.000152 3.4e-5 -0.000382 +In 17.55741 2.92305 14.62384 0.000366 0.000425 -0.000135 +In 14.63773 2.92354 17.54977 -0.000256 0.000256 0.00048 +In 2.92305 17.55741 14.62384 0.000425 0.000366 -0.000135 +In 2.92354 14.63773 17.54977 0.000256 -0.000256 0.00048 +In 17.55872 2.92296 2.92166 -3.4e-5 -0.000152 -0.000382 +In 2.92296 17.55872 2.92166 -0.000152 -3.4e-5 -0.000382 +In 2.91758 2.91758 17.55385 5.6e-5 5.6e-5 1.2e-5 +In -0.0 -0.0 11.70196 0.0 -0.0 -0.000685 +In 0.00695 11.71569 17.54914 -0.000444 -2.7e-5 -8.0e-6 +In 11.71569 0.00695 17.54914 -2.7e-5 -0.000444 -8.0e-6 +In -0.0 -0.0 5.84937 0.0 -0.0 -0.000799 +In 17.55432 5.84558 17.54914 0.000444 2.7e-5 -8.0e-6 +In 5.84558 17.55432 17.54914 2.7e-5 0.000444 -8.0e-6 +In -0.0 -0.0 17.5536 0.0 -0.0 -0.000653 +P 8.78064 8.78064 9.81126 0.0 -0.0 0.033885 +P 10.45974 10.45974 10.0572 -0.00549 -0.00549 0.002626 +P 10.2547 7.30657 7.30377 -0.000602 0.000602 -0.005859 +P 7.30657 10.2547 7.30377 0.000602 -0.000602 -0.005859 +P 7.10154 7.10154 10.0572 0.00549 0.00549 0.002626 +P 13.22744 10.26072 7.24172 0.00033 -0.001195 0.000693 +P 13.17179 7.33218 10.23652 -0.003001 -0.001017 0.000847 +P 10.26072 13.22744 7.24172 -0.001195 0.00033 0.000693 +P 10.32277 7.2385 13.34703 0.007147 -0.007147 0.005815 +P 7.33218 13.17179 10.23652 -0.001017 -0.003001 0.000847 +P 7.2385 10.32277 13.34703 -0.007147 0.007147 0.005815 +P 10.24408 10.24408 4.38566 -0.000729 -0.000729 -0.000727 +P 10.2291 4.38949 10.23652 0.001017 0.003001 0.000847 +P 4.38949 10.2291 10.23652 0.003001 0.001017 0.000847 +P 7.31719 7.31719 4.38566 0.000729 0.000729 -0.000727 +P 7.30056 4.33384 7.24172 0.001195 -0.00033 0.000693 +P 4.33384 7.30056 7.24172 -0.00033 0.001195 0.000693 +P 13.1984 13.1984 10.2359 0.00043 0.00043 2.5e-5 +P 13.18558 10.24053 13.19408 -0.001793 0.00135 -0.001742 +P 10.24053 13.18558 13.19408 0.00135 -0.001793 -0.001742 +P 13.18677 7.31206 4.37126 -0.002557 -0.0004 0.000516 +P 13.16455 4.39673 7.30114 0.000392 -0.000392 0.001547 +P 7.31206 13.18677 4.37126 -0.0004 -0.002557 0.000516 +P 4.39673 13.16455 7.30114 -0.000392 0.000392 0.001547 +P 7.32075 4.3757 13.19408 -0.00135 0.001793 -0.001742 +P 4.3757 7.32075 13.19408 0.001793 -0.00135 -0.001742 +P 10.24921 4.37451 4.37126 0.0004 0.002557 0.000516 +P 4.37451 10.24921 4.37126 0.002557 0.0004 0.000516 +P 4.36287 4.36287 10.2359 -0.00043 -0.00043 2.5e-5 +P 16.09627 10.24642 10.23612 0.000314 -0.000186 0.001002 +P 10.24642 16.09627 10.23612 -0.000186 0.000314 0.001002 +P 10.25344 10.25344 16.13695 -0.000785 -0.000785 -0.000454 +P 16.0977 7.31706 7.30956 0.000695 -0.000116 0.000934 +P 13.18522 13.18522 4.37121 -0.000344 -0.000344 -0.001015 +P 13.15019 4.41108 13.14764 0.00491 -0.00491 0.00525 +P 7.31706 16.0977 7.30956 -0.000116 0.000695 0.000934 +P 7.30784 7.30784 16.13695 0.000785 0.000785 -0.000454 +P 4.41108 13.15019 13.14764 -0.00491 0.00491 0.00525 +P 10.24857 7.31271 1.47175 -0.000265 0.000265 -0.001497 +P 7.31271 10.24857 1.47175 0.000265 -0.000265 -0.001497 +P 10.24422 1.46357 7.30956 0.000116 -0.000695 0.000934 +P 7.31485 1.46501 10.23612 0.000186 -0.000314 0.001002 +P 1.46357 10.24422 7.30956 -0.000695 0.000116 0.000934 +P 1.46501 7.31485 10.23612 -0.000314 0.000186 0.001002 +P 4.37606 4.37606 4.37121 0.000344 0.000344 -0.001015 +P 16.10188 13.17746 7.31271 0.000646 -0.000256 -0.000157 +P 13.17746 16.10188 7.31271 -0.000256 0.000646 -0.000157 +P 16.09948 7.31753 13.16537 -0.000773 0.000177 -0.000463 +P 13.20858 7.30197 16.13358 -0.00149 0.00179 -0.002187 +P 7.31753 16.09948 13.16537 0.000177 -0.000773 -0.000463 +P 7.30197 13.20858 16.13358 0.00179 -0.00149 -0.002187 +P 16.12441 10.25589 4.36376 -0.001679 -0.000939 0.000779 +P 16.09314 4.3933 10.23608 -0.000748 0.000687 3.2e-5 +P 10.25589 16.12441 4.36376 -0.000939 -0.001679 0.000779 +P 10.25931 4.35269 16.13358 -0.00179 0.00149 -0.002187 +P 4.3933 16.09314 10.23608 0.000687 -0.000748 3.2e-5 +P 4.35269 10.25931 16.13358 0.00149 -0.00179 -0.002187 +P 13.18293 10.24773 1.46858 -0.002096 -7.9e-5 -0.000908 +P 10.24773 13.18293 1.46858 -7.9e-5 -0.002096 -0.000908 +P 13.16797 1.46814 10.23608 -0.000687 0.000748 3.2e-5 +P 10.24374 1.46179 13.16537 -0.000177 0.000773 -0.000463 +P 1.46814 13.16797 10.23608 0.000748 -0.000687 3.2e-5 +P 1.46179 10.24374 13.16537 0.000773 -0.000177 -0.000463 +P 7.31354 4.37834 1.46858 7.9e-5 0.002096 -0.000908 +P 7.30539 1.43687 4.36376 0.000939 0.001679 0.000779 +P 4.37834 7.31354 1.46858 0.002096 7.9e-5 -0.000908 +P 4.38381 1.45939 7.31271 0.000256 -0.000646 -0.000157 +P 1.43687 7.30539 4.36376 0.001679 0.000939 0.000779 +P 1.45939 4.38381 7.31271 -0.000646 0.000256 -0.000157 +P 16.10187 13.17558 13.16284 -0.000529 -0.000909 0.000634 +P 13.17558 16.10187 13.16284 -0.000909 -0.000529 0.000634 +P 13.17767 13.17767 16.0978 -0.000568 -0.000568 -0.000496 +P 16.09867 4.38499 4.38623 -0.000102 0.000196 0.000247 +P 4.38499 16.09867 4.38623 0.000196 -0.000102 0.000247 +P 4.38361 4.38361 16.0978 0.000568 0.000568 -0.000496 +P 13.18108 4.3802 1.45951 -0.001117 0.001117 0.000114 +P 13.17629 1.4626 4.38623 -0.000196 0.000102 0.000247 +P 4.3802 13.18108 1.45951 0.001117 -0.001117 0.000114 +P 1.4626 13.17629 4.38623 0.000102 -0.000196 0.000247 +P 4.38569 1.4594 13.16284 0.000909 0.000529 0.000634 +P 1.4594 4.38569 13.16284 0.000529 0.000909 0.000634 +P 16.10922 16.10922 10.23029 -0.001338 -0.001338 0.002409 +P 16.10582 10.24597 16.09773 -0.001025 0.001057 -0.001528 +P 10.24597 16.10582 16.09773 0.001057 -0.001025 -0.001528 +P 16.1058 7.30796 1.4584 -0.001036 0.00094 -0.000669 +P 16.09684 1.46443 7.30897 -0.000259 0.000259 0.000256 +P 7.30796 16.1058 1.4584 0.00094 -0.001036 -0.000669 +P 1.46443 16.09684 7.30897 0.000259 -0.000259 0.000256 +P 7.3153 1.45546 16.09773 -0.001057 0.001025 -0.001528 +P 1.45546 7.3153 16.09773 0.001025 -0.001057 -0.001528 +P 10.25331 1.45547 1.4584 -0.00094 0.001036 -0.000669 +P 1.45547 10.25331 1.4584 0.001036 -0.00094 -0.000669 +P 1.45205 1.45205 10.23029 0.001338 0.001338 0.002409 +P 16.10071 16.10071 4.38341 7.4e-5 7.4e-5 -0.000475 +P 16.09374 4.38618 16.08256 0.000422 -0.000129 -0.00026 +P 16.10716 13.17902 1.45004 -0.000876 -6.2e-5 0.000166 +P 13.17902 16.10716 1.45004 -6.2e-5 -0.000876 0.000166 +P 4.38618 16.09374 16.08256 -0.000129 0.000422 -0.00026 +P 16.09364 1.46763 13.15696 8.4e-5 -8.4e-5 0.000705 +P 13.17509 1.46753 16.08256 0.000129 -0.000422 -0.00026 +P 1.46763 16.09364 13.15696 -8.4e-5 8.4e-5 0.000705 +P 1.46753 13.17509 16.08256 -0.000422 0.000129 -0.00026 +P 4.38225 1.45412 1.45004 6.2e-5 0.000876 0.000166 +P 1.45412 4.38225 1.45004 0.000876 6.2e-5 0.000166 +P 1.46057 1.46057 4.38341 -7.4e-5 -7.4e-5 -0.000475 +P 16.10209 16.10209 16.08459 -0.000496 -0.000496 3.5e-5 +P 16.09861 1.46267 1.45438 0.000384 -0.000384 -0.000294 +P 1.46267 16.09861 1.45438 -0.000384 0.000384 -0.000294 +P 1.45919 1.45919 16.08459 0.000496 0.000496 3.5e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96398438 stress="-6.86448 0.65363 0.0 0.65363 -6.86448 0.0 0.0 0.0 -5.629" pbc="T T T" +In 11.78213 8.78995 8.7052 0.003192 0.006057 0.001186 +In 8.78995 11.78213 8.7052 0.006057 0.003192 0.001186 +In 8.78064 8.78064 12.19781 -0.0 -0.0 0.03367 +In 8.78064 8.78064 5.85594 -0.0 -0.0 -0.004149 +In 8.77132 5.77915 8.7052 -0.006057 -0.003192 0.001186 +In 5.77915 8.77132 8.7052 -0.003192 -0.006057 0.001186 +In 11.76962 11.76962 11.75966 -0.011389 -0.011389 -0.015411 +In 11.71916 11.71916 5.82389 0.001171 0.001171 -0.000758 +In 11.68136 5.87992 11.67342 0.005605 -0.005605 -0.0052 +In 5.87992 11.68136 11.67342 -0.005605 0.005605 -0.0052 +In 11.7029 5.85838 5.82334 -0.001665 0.001665 0.002467 +In 5.85838 11.7029 5.82334 0.001665 -0.001665 0.002467 +In 5.79165 5.79165 11.75966 0.011389 0.011389 -0.015411 +In 5.84211 5.84211 5.82389 -0.001171 -0.001171 -0.000758 +In 14.63558 11.70944 8.76762 0.00144 -0.000126 -0.002233 +In 14.63877 8.78582 11.70558 -0.001331 -0.001701 -0.001671 +In 11.70944 14.63558 8.76762 -0.000126 0.00144 -0.002233 +In 11.76506 8.80313 14.72257 -0.000474 -0.004038 -0.001443 +In 8.78582 14.63877 11.70558 -0.001701 -0.001331 -0.001671 +In 8.80313 11.76506 14.72257 -0.004038 -0.000474 -0.001443 +In 14.67282 8.7786 5.80577 -0.005072 0.00651 0.003462 +In 14.6274 5.85398 8.77038 -0.000964 0.001178 0.00191 +In 8.7786 14.67282 5.80577 0.00651 -0.005072 0.003462 +In 5.85398 14.6274 8.77038 0.001178 -0.000964 0.00191 +In 8.75815 5.79621 14.72257 0.004038 0.000474 -0.001443 +In 5.79621 8.75815 14.72257 0.000474 0.004038 -0.001443 +In 11.71518 8.7833 2.92844 -0.001148 -0.000127 -0.000272 +In 8.7833 11.71518 2.92844 -0.000127 -0.001148 -0.000272 +In 11.70729 2.93387 8.77038 -0.001178 0.000964 0.00191 +In 8.77546 2.9225 11.70558 0.001701 0.001331 -0.001671 +In 2.93387 11.70729 8.77038 0.000964 -0.001178 0.00191 +In 2.9225 8.77546 11.70558 0.001331 0.001701 -0.001671 +In 8.77798 5.8461 2.92844 0.000127 0.001148 -0.000272 +In 8.78267 2.88845 5.80577 -0.00651 0.005072 0.003462 +In 5.8461 8.77798 2.92844 0.001148 0.000127 -0.000272 +In 5.85183 2.9257 8.76762 0.000126 -0.00144 -0.002233 +In 2.88845 8.78267 5.80577 0.005072 -0.00651 0.003462 +In 2.9257 5.85183 8.76762 -0.00144 0.000126 -0.002233 +In 14.65533 14.65533 11.69784 -0.00199 -0.00199 -0.003323 +In 14.64977 11.71751 14.64114 0.000355 -0.000803 0.00022 +In 11.71751 14.64977 14.64114 -0.000803 0.000355 0.00022 +In -0.0 8.78064 8.77278 0.0 -0.0 -0.000196 +In 14.6398 14.6398 5.84911 0.000257 0.000257 -0.000969 +In 14.63207 5.84924 14.6188 0.003172 0.002022 0.002472 +In 8.78064 -0.0 8.77278 -0.0 -0.0 -0.000196 +In 8.78064 8.78064 0.02459 -0.0 -0.0 0.001899 +In 5.84924 14.63207 14.6188 0.002022 0.003172 0.002472 +In 14.64888 11.7187 2.91804 0.000286 0.000241 0.000137 +In 11.7187 14.64888 2.91804 0.000241 0.000286 0.000137 +In 14.62469 2.93658 11.70168 0.001598 -0.001598 -0.002488 +In 11.71204 2.9292 14.6188 -0.002022 -0.003172 0.002472 +In 2.93658 14.62469 11.70168 -0.001598 0.001598 -0.002488 +In 14.64273 5.84547 2.91744 -0.001347 0.001013 -0.000609 +In 2.9292 11.71204 14.6188 -0.003172 -0.002022 0.002472 +In 14.63266 2.92861 5.85011 0.000343 -0.000343 -0.000544 +In 5.84547 14.64273 2.91744 0.001013 -0.001347 -0.000609 +In 2.92861 14.63266 5.85011 -0.000343 0.000343 -0.000544 +In 5.84377 2.91151 14.64114 0.000803 -0.000355 0.00022 +In 2.91151 5.84377 14.64114 -0.000355 0.000803 0.00022 +In 11.71581 2.91855 2.91744 -0.001013 0.001347 -0.000609 +In 2.91855 11.71581 2.91744 0.001347 -0.001013 -0.000609 +In 2.90594 2.90594 11.69784 0.00199 0.00199 -0.003323 +In 5.84258 2.91239 2.91804 -0.000241 -0.000286 0.000137 +In 2.91239 5.84258 2.91804 -0.000286 -0.000241 0.000137 +In 2.92147 2.92147 5.84911 -0.000257 -0.000257 -0.000969 +In 0.0006 11.7085 11.69889 0.000575 -0.000171 -0.001241 +In 11.7085 0.0006 11.69889 -0.000171 0.000575 -0.001241 +In 11.72526 11.72526 0.02076 -0.000513 -0.000513 -0.00039 +In 0.0038 11.71386 5.85199 -0.001117 0.000366 -0.001176 +In 17.56068 5.85277 11.69889 -0.000575 0.000171 -0.001241 +In 11.71386 0.0038 5.85199 0.000366 -0.001117 -0.001176 +In 11.71254 5.84873 0.01344 0.000371 -0.000371 4.3e-5 +In 5.85277 17.56068 11.69889 0.000171 -0.000575 -0.001241 +In 17.55748 5.84741 5.85199 0.001117 -0.000366 -0.001176 +In 5.84873 11.71254 0.01344 -0.000371 0.000371 4.3e-5 +In 5.84741 17.55748 5.85199 -0.000366 0.001117 -0.001176 +In 5.83601 5.83601 0.02076 0.000513 0.000513 -0.00039 +In 0.00632 14.63553 8.77429 -0.00032 -0.000377 -0.000478 +In 14.63553 0.00632 8.77429 -0.000377 -0.00032 -0.000478 +In -0.0 8.78064 14.63053 -0.0 -0.0 -0.000316 +In 14.65649 8.78724 0.01578 -0.000915 -0.004539 -0.001889 +In 8.78064 -0.0 14.63053 -0.0 -0.0 -0.000316 +In 8.78724 14.65649 0.01578 -0.004539 -0.000915 -0.001889 +In -0.0 8.78064 2.90466 -0.0 -0.0 0.000483 +In 17.55495 2.92574 8.77429 0.00032 0.000377 -0.000478 +In 8.78064 -0.0 2.90466 0.0 -0.0 0.000483 +In 2.92574 17.55495 8.77429 0.000377 0.00032 -0.000478 +In 8.77403 2.90478 0.01578 0.004539 0.000915 -0.001889 +In 2.90478 8.77403 0.01578 0.000915 0.004539 -0.001889 +In 0.00373 14.63825 14.62384 0.000776 -0.001367 -0.000482 +In 14.63825 0.00373 14.62384 -0.001367 0.000776 -0.000482 +In 14.64364 14.64364 17.55386 0.000209 0.000209 -0.000533 +In 0.00256 14.63831 2.92166 -8.2e-5 0.000183 -0.001018 +In 14.63831 0.00256 2.92166 0.000183 -8.2e-5 -0.001018 +In 17.55754 2.92302 14.62384 -0.000776 0.001367 -0.000482 +In 14.63774 2.92353 17.54991 -0.000878 0.000878 -0.000781 +In 2.92302 17.55754 14.62384 0.001367 -0.000776 -0.000482 +In 2.92353 14.63774 17.54991 0.000878 -0.000878 -0.000781 +In 17.55871 2.92296 2.92166 8.2e-5 -0.000183 -0.001018 +In 2.92296 17.55871 2.92166 -0.000183 8.2e-5 -0.001018 +In 2.91764 2.91764 17.55386 -0.000209 -0.000209 -0.000533 +In -0.0 -0.0 11.70208 0.0 -0.0 -0.00193 +In 0.00683 11.71575 17.54921 0.000336 -0.000747 -0.00104 +In 11.71575 0.00683 17.54921 -0.000747 0.000336 -0.00104 +In -0.0 -0.0 5.84935 -0.0 -0.0 -0.001356 +In 17.55445 5.84553 17.54921 -0.000336 0.000747 -0.00104 +In 5.84553 17.55445 17.54921 0.000747 -0.000336 -0.00104 +In -0.0 -0.0 17.55352 0.0 -0.0 -0.001211 +P 8.78064 8.78064 9.81526 0.0 -0.0 -0.001169 +P 10.45797 10.45797 10.0569 0.007638 0.007638 0.006708 +P 10.25441 7.30686 7.30379 0.000826 -0.000826 -0.012499 +P 7.30686 10.25441 7.30379 -0.000826 0.000826 -0.012499 +P 7.1033 7.1033 10.0569 -0.007638 -0.007638 0.006708 +P 13.22725 10.26112 7.24195 0.002036 -0.006172 -0.000324 +P 13.17143 7.33212 10.23648 -0.002531 -0.001372 0.001363 +P 10.26112 13.22725 7.24195 -0.006172 0.002036 -0.000324 +P 10.32361 7.23766 13.34695 0.002283 -0.002283 0.010205 +P 7.33212 13.17143 10.23648 -0.001372 -0.002531 0.001363 +P 7.23766 10.32361 13.34695 -0.002283 0.002283 0.010205 +P 10.24404 10.24404 4.38562 -0.001055 -0.001055 -0.000599 +P 10.22915 4.38984 10.23648 0.001372 0.002531 0.001363 +P 4.38984 10.22915 10.23648 0.002531 0.001372 0.001363 +P 7.31723 7.31723 4.38562 0.001055 0.001055 -0.000599 +P 7.30016 4.33402 7.24195 0.006172 -0.002036 -0.000324 +P 4.33402 7.30016 7.24195 -0.002036 0.006172 -0.000324 +P 13.19822 13.19822 10.23561 0.002652 0.002652 0.002126 +P 13.18539 10.24064 13.19399 -0.002095 0.002224 -0.003575 +P 10.24064 13.18539 13.19399 0.002224 -0.002095 -0.003575 +P 13.18645 7.31214 4.37139 -0.002352 -0.001408 0.000509 +P 13.16454 4.39673 7.30123 0.00056 -0.00056 0.002348 +P 7.31214 13.18645 4.37139 -0.001408 -0.002352 0.000509 +P 4.39673 13.16454 7.30123 -0.00056 0.00056 0.002348 +P 7.32064 4.37589 13.19399 -0.002224 0.002095 -0.003575 +P 4.37589 7.32064 13.19399 0.002095 -0.002224 -0.003575 +P 10.24913 4.37483 4.37139 0.001408 0.002352 0.000509 +P 4.37483 10.24913 4.37139 0.002352 0.001408 0.000509 +P 4.36305 4.36305 10.23561 -0.002652 -0.002652 0.002126 +P 16.09628 10.24639 10.23611 0.000414 -0.000383 0.00185 +P 10.24639 16.09628 10.23611 -0.000383 0.000414 0.00185 +P 10.25331 10.25331 16.13689 -1.1e-5 -1.1e-5 6.9e-5 +P 16.09769 7.31713 7.30957 0.001214 -0.000726 0.00162 +P 13.18524 13.18524 4.37113 -0.000771 -0.000771 -0.000919 +P 13.15071 4.41057 13.14828 0.005758 -0.005758 0.003657 +P 7.31713 16.09769 7.30957 -0.000726 0.001214 0.00162 +P 7.30797 7.30797 16.13689 1.1e-5 1.1e-5 6.9e-5 +P 4.41057 13.15071 13.14828 -0.005758 0.005758 0.003657 +P 10.24857 7.31271 1.47168 -0.00047 0.00047 -0.001711 +P 7.31271 10.24857 1.47168 0.00047 -0.00047 -0.001711 +P 10.24415 1.46358 7.30957 0.000726 -0.001214 0.00162 +P 7.31489 1.46499 10.23611 0.000383 -0.000414 0.00185 +P 1.46358 10.24415 7.30957 -0.001214 0.000726 0.00162 +P 1.46499 7.31489 10.23611 -0.000414 0.000383 0.00185 +P 4.37604 4.37604 4.37113 0.000771 0.000771 -0.000919 +P 16.10189 13.17744 7.31259 0.001323 -0.000348 0.00058 +P 13.17744 16.10189 7.31259 -0.000348 0.001323 0.00058 +P 16.09945 7.31747 13.16534 -0.001216 0.001223 -0.001189 +P 13.20831 7.30185 16.13326 0.000652 0.00491 -0.00029 +P 7.31747 16.09945 13.16534 0.001223 -0.001216 -0.001189 +P 7.30185 13.20831 16.13326 0.00491 0.000652 -0.00029 +P 16.12415 10.25587 4.36389 -0.001138 -0.001805 0.000595 +P 16.09302 4.3934 10.23606 -0.000259 0.000582 -0.000298 +P 10.25587 16.12415 4.36389 -0.001805 -0.001138 0.000595 +P 10.25943 4.35296 16.13326 -0.00491 -0.000652 -0.00029 +P 4.3934 16.09302 10.23606 0.000582 -0.000259 -0.000298 +P 4.35296 10.25943 16.13326 -0.000652 -0.00491 -0.00029 +P 13.18277 10.24768 1.46853 -0.002331 0.000466 -0.000793 +P 10.24768 13.18277 1.46853 0.000466 -0.002331 -0.000793 +P 13.16788 1.46826 10.23606 -0.000582 0.000259 -0.000298 +P 10.24381 1.46183 13.16534 -0.001223 0.001216 -0.001189 +P 1.46826 13.16788 10.23606 0.000259 -0.000582 -0.000298 +P 1.46183 10.24381 13.16534 0.001216 -0.001223 -0.001189 +P 7.3136 4.37851 1.46853 -0.000466 0.002331 -0.000793 +P 7.3054 1.43712 4.36389 0.001805 0.001138 0.000595 +P 4.37851 7.3136 1.46853 0.002331 -0.000466 -0.000793 +P 4.38383 1.45938 7.31259 0.000348 -0.001323 0.00058 +P 1.43712 7.3054 4.36389 0.001138 0.001805 0.000595 +P 1.45938 4.38383 7.31259 -0.001323 0.000348 0.00058 +P 16.10178 13.17549 13.16281 -0.000105 -0.00082 0.00138 +P 13.17549 16.10178 13.16281 -0.00082 -0.000105 0.00138 +P 13.17761 13.17761 16.09775 -0.000378 -0.000378 -0.000196 +P 16.09868 4.38496 4.38618 -0.000378 0.000783 0.001112 +P 4.38496 16.09868 4.38618 0.000783 -0.000378 0.001112 +P 4.38366 4.38366 16.09775 0.000378 0.000378 -0.000196 +P 13.18098 4.3803 1.45949 -0.001214 0.001214 0.00086 +P 13.17631 1.46259 4.38618 -0.000783 0.000378 0.001112 +P 4.3803 13.18098 1.45949 0.001214 -0.001214 0.00086 +P 1.46259 13.17631 4.38618 0.000378 -0.000783 0.001112 +P 4.38579 1.45949 13.16281 0.00082 0.000105 0.00138 +P 1.45949 4.38579 13.16281 0.000105 0.00082 0.00138 +P 16.10906 16.10906 10.23041 -0.001207 -0.001207 0.003457 +P 16.10569 10.24597 16.09759 -0.000526 0.002187 -0.001412 +P 10.24597 16.10569 16.09759 0.002187 -0.000526 -0.001412 +P 16.10574 7.30797 1.45835 -0.00139 0.001925 -0.000266 +P 16.09685 1.46443 7.30892 -0.000585 0.000585 0.00097 +P 7.30797 16.10574 1.45835 0.001925 -0.00139 -0.000266 +P 1.46443 16.09685 7.30892 0.000585 -0.000585 0.00097 +P 7.31531 1.45559 16.09759 -0.002187 0.000526 -0.001412 +P 1.45559 7.31531 16.09759 0.000526 -0.002187 -0.001412 +P 10.2533 1.45553 1.45835 -0.001925 0.00139 -0.000266 +P 1.45553 10.2533 1.45835 0.00139 -0.001925 -0.000266 +P 1.45222 1.45222 10.23041 0.001207 0.001207 0.003457 +P 16.10071 16.10071 4.38327 0.000189 0.000189 0.000519 +P 16.09372 4.38621 16.08248 0.001281 -0.000624 0.000893 +P 16.1071 13.17905 1.45002 -0.00121 -0.000414 0.000964 +P 13.17905 16.1071 1.45002 -0.000414 -0.00121 0.000964 +P 4.38621 16.09372 16.08248 -0.000624 0.001281 0.000893 +P 16.0936 1.46767 13.15699 0.000887 -0.000887 0.001011 +P 13.17507 1.46755 16.08248 0.000624 -0.001281 0.000893 +P 1.46767 16.0936 13.15699 -0.000887 0.000887 0.001011 +P 1.46755 13.17507 16.08248 -0.001281 0.000624 0.000893 +P 4.38223 1.45417 1.45002 0.000414 0.00121 0.000964 +P 1.45417 4.38223 1.45002 0.00121 0.000414 0.000964 +P 1.46057 1.46057 4.38327 -0.000189 -0.000189 0.000519 +P 16.10206 16.10206 16.0845 -0.000722 -0.000722 0.001428 +P 16.09865 1.46263 1.45429 0.000393 -0.000393 0.000494 +P 1.46263 16.09865 1.45429 -0.000393 0.000393 0.000494 +P 1.45922 1.45922 16.0845 0.000722 0.000722 0.001428 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96415803 stress="-6.86049 0.66584 0.0 0.66584 -6.86049 0.0 0.0 0.0 -5.62972" pbc="T T T" +In 11.78203 8.78985 8.70486 0.001904 0.006313 0.003236 +In 8.78985 11.78203 8.70486 0.006313 0.001904 0.003236 +In 8.78064 8.78064 12.19994 0.0 -0.0 0.024954 +In 8.78064 8.78064 5.85574 0.0 -0.0 -0.005371 +In 8.77142 5.77925 8.70486 -0.006313 -0.001904 0.003236 +In 5.77925 8.77142 8.70486 -0.001904 -0.006313 0.003236 +In 11.76907 11.76907 11.75864 -0.008087 -0.008087 -0.009611 +In 11.71919 11.71919 5.82377 0.000744 0.000744 0.000215 +In 11.68208 5.8792 11.67354 0.003601 -0.003601 -0.003405 +In 5.8792 11.68208 11.67354 -0.003601 0.003601 -0.003405 +In 11.70284 5.85844 5.82363 0.000165 -0.000165 4.3e-5 +In 5.85844 11.70284 5.82363 -0.000165 0.000165 4.3e-5 +In 5.7922 5.7922 11.75864 0.008087 0.008087 -0.009611 +In 5.84209 5.84209 5.82377 -0.000744 -0.000744 0.000215 +In 14.63571 11.70948 8.76762 0.000953 -0.000365 -0.001983 +In 14.63861 8.78577 11.70549 -0.001438 -0.001259 -0.000908 +In 11.70948 14.63571 8.76762 -0.000365 0.000953 -0.001983 +In 11.76501 8.8031 14.72246 0.000555 -0.001945 -0.000898 +In 8.78577 14.63861 11.70549 -0.001259 -0.001438 -0.000908 +In 8.8031 11.76501 14.72246 -0.001945 0.000555 -0.000898 +In 14.67255 8.77873 5.806 -0.003404 0.004101 0.001889 +In 14.62733 5.85415 8.77046 -0.000692 0.000672 0.00184 +In 8.77873 14.67255 5.806 0.004101 -0.003404 0.001889 +In 5.85415 14.62733 8.77046 0.000672 -0.000692 0.00184 +In 8.75818 5.79627 14.72246 0.001945 -0.000555 -0.000898 +In 5.79627 8.75818 14.72246 -0.000555 0.001945 -0.000898 +In 11.71508 8.7833 2.9284 -0.000679 -0.000458 -0.000304 +In 8.7833 11.71508 2.9284 -0.000458 -0.000679 -0.000304 +In 11.70713 2.93394 8.77046 -0.000672 0.000692 0.00184 +In 8.7755 2.92266 11.70549 0.001259 0.001438 -0.000908 +In 2.93394 11.70713 8.77046 0.000692 -0.000672 0.00184 +In 2.92266 8.7755 11.70549 0.001438 0.001259 -0.000908 +In 8.77797 5.8462 2.9284 0.000458 0.000679 -0.000304 +In 8.78254 2.88873 5.806 -0.004101 0.003404 0.001889 +In 5.8462 8.77797 2.9284 0.000679 0.000458 -0.000304 +In 5.85179 2.92556 8.76762 0.000365 -0.000953 -0.001983 +In 2.88873 8.78254 5.806 0.003404 -0.004101 0.001889 +In 2.92556 5.85179 8.76762 -0.000953 0.000365 -0.001983 +In 14.65512 14.65512 11.69781 -0.001035 -0.001035 -0.001609 +In 14.64967 11.71747 14.64107 -0.000306 -0.00072 -0.000273 +In 11.71747 14.64967 14.64107 -0.00072 -0.000306 -0.000273 +In -0.0 8.78064 8.77278 0.0 -0.0 0.000451 +In 14.63982 14.63982 5.84904 7.4e-5 7.4e-5 -0.000264 +In 14.63222 5.84933 14.61891 0.003108 0.002187 0.002627 +In 8.78064 -0.0 8.77278 0.0 -0.0 0.000451 +In 8.78064 8.78064 0.02463 0.0 -0.0 0.00142 +In 5.84933 14.63222 14.61891 0.002187 0.003108 0.002627 +In 14.64882 11.71868 2.91802 0.000295 -0.000573 -0.000165 +In 11.71868 14.64882 2.91802 -0.000573 0.000295 -0.000165 +In 14.6248 2.93647 11.70157 0.002191 -0.002191 -0.002229 +In 11.71194 2.92905 14.61891 -0.002187 -0.003108 0.002627 +In 2.93647 14.6248 11.70157 -0.002191 0.002191 -0.002229 +In 14.64263 5.84556 2.9175 -0.001013 0.001033 -0.000641 +In 2.92905 11.71194 14.61891 -0.003108 -0.002187 0.002627 +In 14.63264 2.92863 5.8501 0.0003 -0.0003 -0.000285 +In 5.84556 14.64263 2.9175 0.001033 -0.001013 -0.000641 +In 2.92863 14.63264 5.8501 -0.0003 0.0003 -0.000285 +In 5.84381 2.91161 14.64107 0.00072 0.000306 -0.000273 +In 2.91161 5.84381 14.64107 0.000306 0.00072 -0.000273 +In 11.71572 2.91865 2.9175 -0.001033 0.001013 -0.000641 +In 2.91865 11.71572 2.9175 0.001013 -0.001033 -0.000641 +In 2.90615 2.90615 11.69781 0.001035 0.001035 -0.001609 +In 5.8426 2.91246 2.91802 0.000573 -0.000295 -0.000165 +In 2.91246 5.8426 2.91802 -0.000295 0.000573 -0.000165 +In 2.92146 2.92146 5.84904 -7.4e-5 -7.4e-5 -0.000264 +In 0.00061 11.7085 11.69884 0.000661 -2.7e-5 -0.000419 +In 11.7085 0.00061 11.69884 -2.7e-5 0.000661 -0.000419 +In 11.72521 11.72521 0.02068 -0.000431 -0.000431 -0.000555 +In 0.0038 11.71381 5.85194 -0.001236 0.000221 -0.001185 +In 17.56067 5.85277 11.69884 -0.000661 2.7e-5 -0.000419 +In 11.71381 0.0038 5.85194 0.000221 -0.001236 -0.001185 +In 11.71253 5.84875 0.01335 0.000284 -0.000284 -0.000579 +In 5.85277 17.56067 11.69884 2.7e-5 -0.000661 -0.000419 +In 17.55748 5.84747 5.85194 0.001236 -0.000221 -0.001185 +In 5.84875 11.71253 0.01335 -0.000284 0.000284 -0.000579 +In 5.84747 17.55748 5.85194 -0.000221 0.001236 -0.001185 +In 5.83606 5.83606 0.02068 0.000431 0.000431 -0.000555 +In 0.0063 14.63551 8.77429 -0.000308 -3.3e-5 7.8e-5 +In 14.63551 0.0063 8.77429 -3.3e-5 -0.000308 7.8e-5 +In -0.0 8.78064 14.6305 0.0 -0.0 -0.000442 +In 14.65637 8.78713 0.01563 -0.000387 -0.002852 -0.001279 +In 8.78064 -0.0 14.6305 0.0 -0.0 -0.000442 +In 8.78713 14.65637 0.01563 -0.002852 -0.000387 -0.001279 +In -0.0 8.78064 2.90476 0.0 -0.0 -2.1e-5 +In 17.55497 2.92576 8.77429 0.000308 3.3e-5 7.8e-5 +In 8.78064 -0.0 2.90476 0.0 -0.0 -2.1e-5 +In 2.92576 17.55497 8.77429 3.3e-5 0.000308 7.8e-5 +In 8.77414 2.90491 0.01563 0.002852 0.000387 -0.001279 +In 2.90491 8.77414 0.01563 0.000387 0.002852 -0.001279 +In 0.00371 14.63821 14.62381 0.000496 -0.001142 -0.000551 +In 14.63821 0.00371 14.62381 -0.001142 0.000496 -0.000551 +In 14.64362 14.64362 17.55384 -0.000165 -0.000165 -0.000568 +In 0.00257 14.63832 2.92161 -1.5e-5 -0.000172 -0.000763 +In 14.63832 0.00257 2.92161 -0.000172 -1.5e-5 -0.000763 +In 17.55756 2.92307 14.62381 -0.000496 0.001142 -0.000551 +In 14.63771 2.92356 17.54993 -0.000977 0.000977 -0.000625 +In 2.92307 17.55756 14.62381 0.001142 -0.000496 -0.000551 +In 2.92356 14.63771 17.54993 0.000977 -0.000977 -0.000625 +In 17.55871 2.92296 2.92161 1.5e-5 0.000172 -0.000763 +In 2.92296 17.55871 2.92161 0.000172 1.5e-5 -0.000763 +In 2.91765 2.91765 17.55384 0.000165 0.000165 -0.000568 +In -0.0 -0.0 11.70204 0.0 -0.0 -0.001624 +In 0.00679 11.71574 17.54919 0.000455 -0.000978 -0.000577 +In 11.71574 0.00679 17.54919 -0.000978 0.000455 -0.000577 +In -0.0 -0.0 5.84929 0.0 -0.0 -0.000523 +In 17.55448 5.84554 17.54919 -0.000455 0.000978 -0.000577 +In 5.84554 17.55448 17.54919 0.000978 -0.000455 -0.000577 +In -0.0 -0.0 17.55343 0.0 -0.0 -0.001218 +P 8.78064 8.78064 9.81688 0.0 -0.0 0.002027 +P 10.45758 10.45758 10.05708 0.006738 0.006738 0.001084 +P 10.25433 7.30695 7.30324 -3.6e-5 3.6e-5 -0.008008 +P 7.30695 10.25433 7.30324 3.6e-5 -3.6e-5 -0.008008 +P 7.1037 7.1037 10.05708 -0.006738 -0.006738 0.001084 +P 13.22727 10.261 7.24203 0.000831 -0.003184 0.000184 +P 13.17117 7.33204 10.23652 -0.001688 -0.000362 0.000365 +P 10.261 13.22727 7.24203 -0.003184 0.000831 0.000184 +P 10.32407 7.23721 13.34738 0.00349 -0.00349 0.007745 +P 7.33204 13.17117 10.23652 -0.000362 -0.001688 0.000365 +P 7.23721 10.32407 13.34738 -0.00349 0.00349 0.007745 +P 10.24398 10.24398 4.38558 -0.000238 -0.000238 -0.000514 +P 10.22924 4.39011 10.23652 0.000362 0.001688 0.000365 +P 4.39011 10.22924 10.23652 0.001688 0.000362 0.000365 +P 7.3173 7.3173 4.38558 0.000238 0.000238 -0.000514 +P 7.30027 4.33401 7.24203 0.003184 -0.000831 0.000184 +P 4.33401 7.30027 7.24203 -0.000831 0.003184 0.000184 +P 13.19827 13.19827 10.23558 0.001327 0.001327 0.000662 +P 13.18521 10.24079 13.19379 -0.002699 0.001853 -0.004065 +P 10.24079 13.18521 13.19379 0.001853 -0.002699 -0.004065 +P 13.18621 7.31212 4.37147 -0.001188 -0.000649 0.000916 +P 13.16456 4.39671 7.30138 0.000237 -0.000237 0.002017 +P 7.31212 13.18621 4.37147 -0.000649 -0.001188 0.000916 +P 4.39671 13.16456 7.30138 -0.000237 0.000237 0.002017 +P 7.32049 4.37606 13.19379 -0.001853 0.002699 -0.004065 +P 4.37606 7.32049 13.19379 0.002699 -0.001853 -0.004065 +P 10.24916 4.37507 4.37147 0.000649 0.001188 0.000916 +P 4.37507 10.24916 4.37147 0.001188 0.000649 0.000916 +P 4.36301 4.36301 10.23558 -0.001327 -0.001327 0.000662 +P 16.09631 10.24636 10.23619 -2.7e-5 -0.000585 0.00119 +P 10.24636 16.09631 10.23619 -0.000585 -2.7e-5 0.00119 +P 10.25325 10.25325 16.13687 4.8e-5 4.8e-5 -0.000483 +P 16.09775 7.31712 7.30965 0.000187 -0.00025 0.000645 +P 13.18521 13.18521 4.37106 -0.000423 -0.000423 -0.000291 +P 13.15119 4.41009 13.14871 0.004345 -0.004345 0.002702 +P 7.31712 16.09775 7.30965 -0.00025 0.000187 0.000645 +P 7.30802 7.30802 16.13687 -4.8e-5 -4.8e-5 -0.000483 +P 4.41009 13.15119 13.14871 -0.004345 0.004345 0.002702 +P 10.24854 7.31273 1.47157 -0.000207 0.000207 -0.001204 +P 7.31273 10.24854 1.47157 0.000207 -0.000207 -0.001204 +P 10.24415 1.46353 7.30965 0.00025 -0.000187 0.000645 +P 7.31492 1.46496 10.23619 0.000585 2.7e-5 0.00119 +P 1.46353 10.24415 7.30965 -0.000187 0.00025 0.000645 +P 1.46496 7.31492 10.23619 2.7e-5 0.000585 0.00119 +P 4.37607 4.37607 4.37106 0.000423 0.000423 -0.000291 +P 16.10195 13.17742 7.31256 0.000973 -2.4e-5 2.5e-5 +P 13.17742 16.10195 7.31256 -2.4e-5 0.000973 2.5e-5 +P 16.09938 7.31749 13.16527 -0.000806 0.001294 -0.001337 +P 13.20823 7.30202 16.13311 0.000896 0.002922 0.000339 +P 7.31749 16.09938 13.16527 0.001294 -0.000806 -0.001337 +P 7.30202 13.20823 16.13311 0.002922 0.000896 0.000339 +P 16.124 10.25579 4.36397 -0.000825 -0.001433 0.000421 +P 16.09296 4.39346 10.23604 0.000142 0.000326 -0.000539 +P 10.25579 16.124 4.36397 -0.001433 -0.000825 0.000421 +P 10.25925 4.35304 16.13311 -0.002922 -0.000896 0.000339 +P 4.39346 16.09296 10.23604 0.000326 0.000142 -0.000539 +P 4.35304 10.25925 16.13311 -0.000896 -0.002922 0.000339 +P 13.18259 10.24767 1.46847 -0.000924 -1.9e-5 -0.000672 +P 10.24767 13.18259 1.46847 -1.9e-5 -0.000924 -0.000672 +P 13.16781 1.46832 10.23604 -0.000326 -0.000142 -0.000539 +P 10.24378 1.4619 13.16527 -0.001294 0.000806 -0.001337 +P 1.46832 13.16781 10.23604 -0.000142 -0.000326 -0.000539 +P 1.4619 10.24378 13.16527 0.000806 -0.001294 -0.001337 +P 7.3136 4.37868 1.46847 1.9e-5 0.000924 -0.000672 +P 7.30549 1.43728 4.36397 0.001433 0.000825 0.000421 +P 4.37868 7.3136 1.46847 0.000924 1.9e-5 -0.000672 +P 4.38386 1.45932 7.31256 2.4e-5 -0.000973 2.5e-5 +P 1.43728 7.30549 4.36397 0.000825 0.001433 0.000421 +P 1.45932 4.38386 7.31256 -0.000973 2.4e-5 2.5e-5 +P 16.10174 13.17541 13.16287 -2.0e-5 -0.000474 0.000623 +P 13.17541 16.10174 13.16287 -0.000474 -2.0e-5 0.000623 +P 13.17757 13.17757 16.09773 -0.00019 -0.00019 -1.7e-5 +P 16.09867 4.38499 4.38621 -0.000453 0.000844 0.000457 +P 4.38499 16.09867 4.38621 0.000844 -0.000453 0.000457 +P 4.3837 4.3837 16.09773 0.00019 0.00019 -1.7e-5 +P 13.18088 4.38039 1.45952 -0.000725 0.000725 0.000554 +P 13.17629 1.46261 4.38621 -0.000844 0.000453 0.000457 +P 4.38039 13.18088 1.45952 0.000725 -0.000725 0.000554 +P 1.46261 13.17629 4.38621 0.000453 -0.000844 0.000457 +P 4.38586 1.45953 13.16287 0.000474 2.0e-5 0.000623 +P 1.45953 4.38586 13.16287 2.0e-5 0.000474 0.000623 +P 16.10894 16.10894 10.23061 -0.000768 -0.000768 0.002027 +P 16.10561 10.24607 16.09747 -0.0003 0.000963 -0.000509 +P 10.24607 16.10561 16.09747 0.000963 -0.0003 -0.000509 +P 16.10565 7.30806 1.45831 -0.000658 0.001281 0.000144 +P 16.09682 1.46445 7.30894 -0.000235 0.000235 0.000844 +P 7.30806 16.10565 1.45831 0.001281 -0.000658 0.000144 +P 1.46445 16.09682 7.30894 0.000235 -0.000235 0.000844 +P 7.31521 1.45567 16.09747 -0.000963 0.0003 -0.000509 +P 1.45567 7.31521 16.09747 0.0003 -0.000963 -0.000509 +P 10.25321 1.45562 1.45831 -0.001281 0.000658 0.000144 +P 1.45562 10.25321 1.45831 0.000658 -0.001281 0.000144 +P 1.45234 1.45234 10.23061 0.000768 0.000768 0.002027 +P 16.10071 16.10071 4.38324 0.000144 0.000144 0.000424 +P 16.09377 4.38619 16.08248 0.001192 -0.000524 0.001547 +P 16.10702 13.17904 1.45006 -0.000702 -0.000597 0.00074 +P 13.17904 16.10702 1.45006 -0.000597 -0.000702 0.00074 +P 4.38619 16.09377 16.08248 -0.000524 0.001192 0.001547 +P 16.09362 1.46765 13.15705 0.001081 -0.001081 0.000584 +P 13.17508 1.46751 16.08248 0.000524 -0.001192 0.001547 +P 1.46765 16.09362 13.15705 -0.001081 0.001081 0.000584 +P 1.46751 13.17508 16.08248 -0.001192 0.000524 0.001547 +P 4.38223 1.45425 1.45006 0.000597 0.000702 0.00074 +P 1.45425 4.38223 1.45006 0.000702 0.000597 0.00074 +P 1.46056 1.46056 4.38324 -0.000144 -0.000144 0.000424 +P 16.10201 16.10201 16.08452 -0.00048 -0.00048 0.000933 +P 16.09868 1.46259 1.45428 4.6e-5 -4.6e-5 0.000203 +P 1.46259 16.09868 1.45428 -4.6e-5 4.6e-5 0.000203 +P 1.45926 1.45926 16.08452 0.00048 0.00048 0.000933 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96429845 stress="-6.85048 0.69343 0.0 0.69343 -6.85048 0.0 0.0 0.0 -5.63113" pbc="T T T" +In 11.78178 8.78962 8.70409 -0.001375 0.006552 0.007964 +In 8.78962 11.78178 8.70409 0.006552 -0.001375 0.007964 +In 8.78064 8.78064 12.20487 -0.0 0.0 0.006207 +In 8.78064 8.78064 5.85527 -0.0 0.0 -0.008323 +In 8.77165 5.77949 8.70409 -0.006552 0.001375 0.007964 +In 5.77949 8.77165 8.70409 0.001375 -0.006552 0.007964 +In 11.7678 11.7678 11.75628 -0.000189 -0.000189 0.003178 +In 11.71925 11.71925 5.82349 -0.000404 -0.000404 0.002369 +In 11.68375 5.87753 11.67382 -0.000782 0.000782 0.001155 +In 5.87753 11.68375 11.67382 0.000782 -0.000782 0.001155 +In 11.70269 5.85858 5.82432 0.004592 -0.004592 -0.004783 +In 5.85858 11.70269 5.82432 -0.004592 0.004592 -0.004783 +In 5.79347 5.79347 11.75628 0.000189 0.000189 0.003178 +In 5.84203 5.84203 5.82349 0.000404 0.000404 0.002369 +In 14.63603 11.70958 8.76761 -9.9e-5 -0.000857 -0.001204 +In 14.63824 8.78567 11.70527 -0.00167 -0.000183 0.000859 +In 11.70958 14.63603 8.76761 -0.000857 -9.9e-5 -0.001204 +In 11.76488 8.80303 14.7222 0.003003 0.003138 0.000494 +In 8.78567 14.63824 11.70527 -0.000183 -0.00167 0.000859 +In 8.80303 11.76488 14.7222 0.003138 0.003003 0.000494 +In 14.67191 8.77903 5.80651 0.000627 -0.001811 -0.001869 +In 14.62717 5.85453 8.77063 -4.8e-5 -0.000432 0.001553 +In 8.77903 14.67191 5.80651 -0.001811 0.000627 -0.001869 +In 5.85453 14.62717 8.77063 -0.000432 -4.8e-5 0.001553 +In 8.75824 5.79639 14.7222 -0.003138 -0.003003 0.000494 +In 5.79639 8.75824 14.7222 -0.003003 -0.003138 0.000494 +In 11.71484 8.7833 2.92831 -5.8e-5 -0.001184 -0.000651 +In 8.7833 11.71484 2.92831 -0.001184 -5.8e-5 -0.000651 +In 11.70674 2.9341 8.77063 0.000432 4.8e-5 0.001553 +In 8.7756 2.92303 11.70527 0.000183 0.00167 0.000859 +In 2.9341 11.70674 8.77063 4.8e-5 0.000432 0.001553 +In 2.92303 8.7756 11.70527 0.00167 0.000183 0.000859 +In 8.77797 5.84644 2.92831 0.001184 5.8e-5 -0.000651 +In 8.78225 2.88937 5.80651 0.001811 -0.000627 -0.001869 +In 5.84644 8.77797 2.92831 5.8e-5 0.001184 -0.000651 +In 5.85169 2.92524 8.76761 0.000857 9.9e-5 -0.001204 +In 2.88937 8.78225 5.80651 -0.000627 0.001811 -0.001869 +In 2.92524 5.85169 8.76761 9.9e-5 0.000857 -0.001204 +In 14.65463 14.65463 11.69774 0.001202 0.001202 0.0026 +In 14.64944 11.71738 14.64091 -0.001772 -0.000449 -0.001393 +In 11.71738 14.64944 14.64091 -0.000449 -0.001772 -0.001393 +In -0.0 8.78064 8.77276 -0.0 0.0 0.00196 +In 14.63985 14.63985 5.84887 -0.000377 -0.000377 0.001104 +In 14.63257 5.84956 14.61918 0.00307 0.002716 0.003083 +In 8.78064 -0.0 8.77276 -0.0 0.0 0.00196 +In 8.78064 8.78064 0.02473 -0.0 0.0 -0.000387 +In 5.84956 14.63257 14.61918 0.002716 0.00307 0.003083 +In 14.64867 11.71863 2.91796 0.000414 -0.002423 -0.000882 +In 11.71863 14.64867 2.91796 -0.002423 0.000414 -0.000882 +In 14.62506 2.93622 11.70131 0.003556 -0.003556 -0.001619 +In 11.71172 2.92871 14.61918 -0.002716 -0.00307 0.003083 +In 2.93622 14.62506 11.70131 -0.003556 0.003556 -0.001619 +In 14.6424 5.84576 2.91764 -0.00019 0.001035 -0.00066 +In 2.92871 11.71172 14.61918 -0.00307 -0.002716 0.003083 +In 14.6326 2.92868 5.85007 9.7e-5 -9.7e-5 0.000415 +In 5.84576 14.6424 2.91764 0.001035 -0.00019 -0.00066 +In 2.92868 14.6326 5.85007 -9.7e-5 9.7e-5 0.000415 +In 5.8439 2.91184 14.64091 0.000449 0.001772 -0.001393 +In 2.91184 5.8439 14.64091 0.001772 0.000449 -0.001393 +In 11.71551 2.91887 2.91764 -0.001035 0.00019 -0.00066 +In 2.91887 11.71551 2.91764 0.00019 -0.001035 -0.00066 +In 2.90665 2.90665 11.69774 -0.001202 -0.001202 0.0026 +In 5.84265 2.9126 2.91796 0.002423 -0.000414 -0.000882 +In 2.9126 5.84265 2.91796 -0.000414 0.002423 -0.000882 +In 2.92143 2.92143 5.84887 0.000377 0.000377 0.001104 +In 0.00062 11.70851 11.69872 0.000909 0.000243 0.001524 +In 11.70851 0.00062 11.69872 0.000243 0.000909 0.001524 +In 11.72511 11.72511 0.02049 -0.000384 -0.000384 -0.001335 +In 0.0038 11.71368 5.85183 -0.001461 -7.1e-5 -0.001167 +In 17.56065 5.85277 11.69872 -0.000909 -0.000243 0.001524 +In 11.71368 0.0038 5.85183 -7.1e-5 -0.001461 -0.001167 +In 11.71249 5.84879 0.01316 5.3e-5 -5.3e-5 -0.00193 +In 5.85277 17.56065 11.69872 -0.000243 -0.000909 0.001524 +In 17.55748 5.8476 5.85183 0.001461 7.1e-5 -0.001167 +In 5.84879 11.71249 0.01316 -5.3e-5 5.3e-5 -0.00193 +In 5.8476 17.55748 5.85183 7.1e-5 0.001461 -0.001167 +In 5.83617 5.83617 0.02049 0.000384 0.000384 -0.001335 +In 0.00625 14.63547 8.77431 -0.000285 0.000765 0.001462 +In 14.63547 0.00625 8.77431 0.000765 -0.000285 0.001462 +In -0.0 8.78064 14.63045 -0.0 0.0 -0.000758 +In 14.65608 8.78688 0.01531 0.00086 0.001233 0.000197 +In 8.78064 -0.0 14.63045 -0.0 0.0 -0.000758 +In 8.78688 14.65608 0.01531 0.001233 0.00086 0.000197 +In -0.0 8.78064 2.90501 -0.0 0.0 -0.001278 +In 17.55503 2.92581 8.77431 0.000285 -0.000765 0.001462 +In 8.78064 -0.0 2.90501 -0.0 0.0 -0.001278 +In 2.92581 17.55503 8.77431 -0.000765 0.000285 0.001462 +In 8.7744 2.90519 0.01531 -0.001233 -0.00086 0.000197 +In 2.90519 8.7744 0.01531 -0.00086 -0.001233 0.000197 +In 0.00367 14.63809 14.62376 -0.000268 -0.000512 -0.000712 +In 14.63809 0.00367 14.62376 -0.000512 -0.000268 -0.000712 +In 14.64358 14.64358 17.55379 -0.001045 -0.001045 -0.000664 +In 0.00257 14.63834 2.9215 0.000184 -0.001011 -0.000135 +In 14.63834 0.00257 2.9215 -0.001011 0.000184 -0.000135 +In 17.55761 2.92318 14.62376 0.000268 0.000512 -0.000712 +In 14.63763 2.92364 17.54999 -0.001112 0.001112 -0.000115 +In 2.92318 17.55761 14.62376 0.000512 0.000268 -0.000712 +In 2.92364 14.63763 17.54999 0.001112 -0.001112 -0.000115 +In 17.55871 2.92294 2.9215 -0.000184 0.001011 -0.000135 +In 2.92294 17.55871 2.9215 0.001011 -0.000184 -0.000135 +In 2.91769 2.91769 17.55379 0.001045 0.001045 -0.000664 +In -0.0 -0.0 11.70195 -0.0 0.0 -0.000321 +In 0.0067 11.71571 17.54915 0.000537 -0.001405 0.00058 +In 11.71571 0.0067 17.54915 -0.001405 0.000537 0.00058 +In -0.0 -0.0 5.84913 -0.0 0.0 0.001427 +In 17.55457 5.84556 17.54915 -0.000537 0.001405 0.00058 +In 5.84556 17.55457 17.54915 0.001405 -0.000537 0.00058 +In -0.0 -0.0 17.55323 -0.0 0.0 -0.001202 +P 8.78064 8.78064 9.82064 -0.0 0.0 0.009622 +P 10.45667 10.45667 10.05749 0.004738 0.004738 -0.0121 +P 10.25414 7.30714 7.30195 -0.00203 0.00203 0.002375 +P 7.30714 10.25414 7.30195 0.00203 -0.00203 0.002375 +P 7.10461 7.10461 10.05749 -0.004738 -0.004738 -0.0121 +P 13.2273 10.26074 7.24222 -0.001929 0.003781 0.001351 +P 13.17056 7.33184 10.23662 0.000279 0.002009 -0.001962 +P 10.26074 13.2273 7.24222 0.003781 -0.001929 0.001351 +P 10.32512 7.23616 13.34837 0.006258 -0.006258 0.002014 +P 7.33184 13.17056 10.23662 0.002009 0.000279 -0.001962 +P 7.23616 10.32512 13.34837 -0.006258 0.006258 0.002014 +P 10.24383 10.24383 4.38547 0.001658 0.001658 -0.000371 +P 10.22943 4.39072 10.23662 -0.002009 -0.000279 -0.001962 +P 4.39072 10.22943 10.23662 -0.000279 -0.002009 -0.001962 +P 7.31745 7.31745 4.38547 -0.001658 -0.001658 -0.000371 +P 7.30053 4.33398 7.24222 -0.003781 0.001929 0.001351 +P 4.33398 7.30053 7.24222 0.001929 -0.003781 0.001351 +P 13.19837 13.19837 10.23551 -0.001738 -0.001738 -0.002759 +P 13.18481 10.24113 13.19333 -0.004085 0.000971 -0.005247 +P 10.24113 13.18481 13.19333 0.000971 -0.004085 -0.005247 +P 13.18565 7.31205 4.37166 0.001501 0.001114 0.001793 +P 13.16462 4.39666 7.30171 -0.000498 0.000498 0.001218 +P 7.31205 13.18565 4.37166 0.001114 0.001501 0.001793 +P 4.39666 13.16462 7.30171 0.000498 -0.000498 0.001218 +P 7.32015 4.37646 13.19333 -0.000971 0.004085 -0.005247 +P 4.37646 7.32015 13.19333 0.004085 -0.000971 -0.005247 +P 10.24923 4.37562 4.37166 -0.001114 -0.001501 0.001793 +P 4.37562 10.24923 4.37166 -0.001501 -0.001114 0.001793 +P 4.3629 4.3629 10.23551 0.001738 0.001738 -0.002759 +P 16.09637 10.24628 10.23636 -0.001052 -0.001062 -0.000378 +P 10.24628 16.09637 10.23636 -0.001062 -0.001052 -0.000378 +P 10.25313 10.25313 16.13682 0.000161 0.000161 -0.001772 +P 16.09787 7.31711 7.30982 -0.002174 0.000866 -0.00162 +P 13.18515 13.18515 4.37088 0.000394 0.000394 0.001178 +P 13.15229 4.40898 13.14972 0.001115 -0.001115 0.000476 +P 7.31711 16.09787 7.30982 0.000866 -0.002174 -0.00162 +P 7.30815 7.30815 16.13682 -0.000161 -0.000161 -0.001772 +P 4.40898 13.15229 13.14972 -0.001115 0.001115 0.000476 +P 10.24849 7.31278 1.47132 0.000407 -0.000407 -4.1e-5 +P 7.31278 10.24849 1.47132 -0.000407 0.000407 -4.1e-5 +P 10.24416 1.46341 7.30982 -0.000866 0.002174 -0.00162 +P 7.31499 1.4649 10.23636 0.001062 0.001052 -0.000378 +P 1.46341 10.24416 7.30982 0.002174 -0.000866 -0.00162 +P 1.4649 7.31499 10.23636 0.001052 0.001062 -0.000378 +P 4.37613 4.37613 4.37088 -0.000394 -0.000394 0.001178 +P 16.1021 13.17736 7.31249 0.000168 0.000729 -0.001307 +P 13.17736 16.1021 7.31249 0.000729 0.000168 -0.001307 +P 16.09922 7.31756 13.16511 0.000147 0.001477 -0.00171 +P 13.20804 7.30242 16.13277 0.001505 -0.001671 0.001783 +P 7.31756 16.09922 13.16511 0.001477 0.000147 -0.00171 +P 7.30242 13.20804 16.13277 -0.001671 0.001505 0.001783 +P 16.12363 10.25559 4.36416 -0.000112 -0.000548 -1.3e-5 +P 16.09281 4.39361 10.23599 0.001071 -0.00027 -0.001135 +P 10.25559 16.12363 4.36416 -0.000548 -0.000112 -1.3e-5 +P 10.25885 4.35324 16.13277 0.001671 -0.001505 0.001783 +P 4.39361 16.09281 10.23599 -0.00027 0.001071 -0.001135 +P 4.35324 10.25885 16.13277 -0.001505 0.001671 0.001783 +P 13.18219 10.24767 1.46833 0.002334 -0.001149 -0.00041 +P 10.24767 13.18219 1.46833 -0.001149 0.002334 -0.00041 +P 13.16766 1.46846 10.23599 0.00027 -0.001071 -0.001135 +P 10.24372 1.46206 13.16511 -0.001477 -0.000147 -0.00171 +P 1.46846 13.16766 10.23599 -0.001071 0.00027 -0.001135 +P 1.46206 10.24372 13.16511 -0.000147 -0.001477 -0.00171 +P 7.31361 4.37908 1.46833 0.001149 -0.002334 -0.00041 +P 7.30569 1.43764 4.36416 0.000548 0.000112 -1.3e-5 +P 4.37908 7.31361 1.46833 -0.002334 0.001149 -0.00041 +P 4.38391 1.45917 7.31249 -0.000729 -0.000168 -0.001307 +P 1.43764 7.30569 4.36416 0.000112 0.000548 -1.3e-5 +P 1.45917 4.38391 7.31249 -0.000168 -0.000729 -0.001307 +P 16.10164 13.17523 13.16299 0.000218 0.000338 -0.001161 +P 13.17523 16.10164 13.16299 0.000338 0.000218 -0.001161 +P 13.17748 13.17748 16.09766 0.000263 0.000263 0.000388 +P 16.09863 4.38505 4.38627 -0.000615 0.000983 -0.001092 +P 4.38505 16.09863 4.38627 0.000983 -0.000615 -0.001092 +P 4.3838 4.3838 16.09766 -0.000263 -0.000263 0.000388 +P 13.18066 4.38062 1.45959 0.0004 -0.0004 -0.000198 +P 13.17623 1.46264 4.38627 -0.000983 0.000615 -0.001092 +P 4.38062 13.18066 1.45959 -0.0004 0.0004 -0.000198 +P 1.46264 13.17623 4.38627 0.000615 -0.000983 -0.001092 +P 4.38604 1.45963 13.16299 -0.000338 -0.000218 -0.001161 +P 1.45963 4.38604 13.16299 -0.000218 -0.000338 -0.001161 +P 16.10865 16.10865 10.23108 0.000263 0.000263 -0.001336 +P 16.10542 10.2463 16.0972 0.000265 -0.001873 0.001553 +P 10.2463 16.10542 16.0972 -0.001873 0.000265 0.001553 +P 16.10545 7.30827 1.45823 0.001036 -0.000206 0.00104 +P 16.09676 1.46451 7.30899 0.00058 -0.00058 0.000522 +P 7.30827 16.10545 1.45823 -0.000206 0.001036 0.00104 +P 1.46451 16.09676 7.30899 -0.00058 0.00058 0.000522 +P 7.31498 1.45585 16.0972 0.001873 -0.000265 0.001553 +P 1.45585 7.31498 16.0972 -0.000265 0.001873 0.001553 +P 10.253 1.45583 1.45823 0.000206 -0.001036 0.00104 +P 1.45583 10.253 1.45823 -0.001036 0.000206 0.00104 +P 1.45262 1.45262 10.23108 -0.000263 -0.000263 -0.001336 +P 16.10073 16.10073 4.38316 4.1e-5 4.1e-5 0.000184 +P 16.09388 4.38615 16.0825 0.000982 -0.000279 0.003034 +P 16.10684 13.17902 1.45014 0.000489 -0.001028 0.000218 +P 13.17902 16.10684 1.45014 -0.001028 0.000489 0.000218 +P 4.38615 16.09388 16.0825 -0.000279 0.000982 0.003034 +P 16.09368 1.4676 13.15719 0.00153 -0.00153 -0.00045 +P 13.17513 1.46739 16.0825 0.000279 -0.000982 0.003034 +P 1.4676 16.09368 13.15719 -0.00153 0.00153 -0.00045 +P 1.46739 13.17513 16.0825 -0.000982 0.000279 0.003034 +P 4.38225 1.45443 1.45014 0.001028 -0.000489 0.000218 +P 1.45443 4.38225 1.45014 -0.000489 0.001028 0.000218 +P 1.46054 1.46054 4.38316 -4.1e-5 -4.1e-5 0.000184 +P 16.10191 16.10191 16.08458 8.6e-5 8.6e-5 -0.000206 +P 16.09876 1.46252 1.45425 -0.000759 0.000759 -0.000493 +P 1.46252 16.09876 1.45425 0.000759 -0.000759 -0.000493 +P 1.45936 1.45936 16.08458 -8.6e-5 -8.6e-5 -0.000206 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20763573 stress="-6.11015 0.14294 0.14294 0.14294 -6.11015 0.14294 0.14294 0.14294 -6.11015" pbc="T T T" +In 11.75291 8.80875 8.80875 0.009703 -0.003563 -0.003563 +In 8.80875 11.75291 8.80875 -0.003563 0.009703 -0.003563 +In 8.80875 8.80875 11.75291 -0.003563 -0.003563 0.009703 +In 8.8366 8.8366 5.55849 -0.012206 -0.012206 0.09556 +In 8.8366 5.55849 8.8366 -0.012206 0.09556 -0.012206 +In 5.55849 8.8366 8.8366 0.09556 -0.012206 -0.012206 +In 11.70985 11.70985 11.70985 0.004138 0.004138 0.004138 +In 11.74577 11.74577 5.87889 0.000508 0.000508 -0.000881 +In 11.74577 5.87889 11.74577 0.000508 -0.000881 0.000508 +In 5.87889 11.74577 11.74577 -0.000881 0.000508 0.000508 +In 11.67448 5.83679 5.83679 0.006238 0.014284 0.014284 +In 5.83679 11.67448 5.83679 0.014284 0.006238 0.014284 +In 5.83679 5.83679 11.67448 0.014284 0.014284 0.006238 +In 5.93554 5.93554 5.93554 -0.013598 -0.013598 -0.013598 +In 14.64767 11.72715 8.79105 -0.005009 -0.005369 -0.001606 +In 14.64767 8.79105 11.72715 -0.005009 -0.001606 -0.005369 +In 11.72715 14.64767 8.79105 -0.005369 -0.005009 -0.001606 +In 11.72715 8.79105 14.64767 -0.005369 -0.001606 -0.005009 +In 8.79105 14.64767 11.72715 -0.001606 -0.005009 -0.005369 +In 8.79105 11.72715 14.64767 -0.001606 -0.005369 -0.005009 +In 14.6377 8.78423 5.8532 -0.001909 -0.003547 -0.000185 +In 14.6377 5.8532 8.78423 -0.001909 -0.000185 -0.003547 +In 8.78423 14.6377 5.8532 -0.003547 -0.001909 -0.000185 +In 5.8532 14.6377 8.78423 -0.000185 -0.001909 -0.003547 +In 8.78423 5.8532 14.6377 -0.003547 -0.000185 -0.001909 +In 5.8532 8.78423 14.6377 -0.000185 -0.003547 -0.001909 +In 11.75258 8.77406 2.87898 -0.004512 -0.007479 0.00313 +In 8.77406 11.75258 2.87898 -0.007479 -0.004512 0.00313 +In 11.75258 2.87898 8.77406 -0.004512 0.00313 -0.007479 +In 8.77406 2.87898 11.75258 -0.007479 0.00313 -0.004512 +In 2.87898 11.75258 8.77406 0.00313 -0.004512 -0.007479 +In 2.87898 8.77406 11.75258 0.00313 -0.007479 -0.004512 +In 8.7851 5.82496 2.87504 0.006738 0.003376 -0.000758 +In 8.7851 2.87504 5.82496 0.006738 -0.000758 0.003376 +In 5.82496 8.7851 2.87504 0.003376 0.006738 -0.000758 +In 5.82496 2.87504 8.7851 0.003376 -0.000758 0.006738 +In 2.87504 8.7851 5.82496 -0.000758 0.006738 0.003376 +In 2.87504 5.82496 8.7851 -0.000758 0.003376 0.006738 +In 14.63949 14.63949 11.71716 -0.002408 -0.002408 -0.000476 +In 14.63949 11.71716 14.63949 -0.002408 -0.000476 -0.002408 +In 11.71716 14.63949 14.63949 -0.000476 -0.002408 -0.002408 +In 17.55238 8.7851 8.7851 0.000289 -0.001756 -0.001756 +In 14.65087 14.65087 5.85161 -0.001791 -0.001791 0.003143 +In 14.65087 5.85161 14.65087 -0.001791 0.003143 -0.001791 +In 8.7851 17.55238 8.7851 -0.001756 0.000289 -0.001756 +In 8.7851 8.7851 17.55238 -0.001756 -0.001756 0.000289 +In 5.85161 14.65087 14.65087 0.003143 -0.001791 -0.001791 +In 14.6445 11.71616 2.92762 0.001286 -0.000517 0.000983 +In 11.71616 14.6445 2.92762 -0.000517 0.001286 0.000983 +In 14.6445 2.92762 11.71616 0.001286 0.000983 -0.000517 +In 11.71616 2.92762 14.6445 -0.000517 0.000983 0.001286 +In 2.92762 14.6445 11.71616 0.000983 0.001286 -0.000517 +In 14.62678 5.85253 2.93089 -0.004566 0.005278 0.002072 +In 2.92762 11.71616 14.6445 0.000983 -0.000517 0.001286 +In 14.62678 2.93089 5.85253 -0.004566 0.002072 0.005278 +In 5.85253 14.62678 2.93089 0.005278 -0.004566 0.002072 +In 2.93089 14.62678 5.85253 0.002072 -0.004566 0.005278 +In 5.85253 2.93089 14.62678 0.005278 0.002072 -0.004566 +In 2.93089 5.85253 14.62678 0.002072 0.005278 -0.004566 +In 11.71084 2.91909 2.91909 -0.002883 0.00223 0.00223 +In 2.91909 11.71084 2.91909 0.00223 -0.002883 0.00223 +In 2.91909 2.91909 11.71084 0.00223 0.00223 -0.002883 +In 5.8443 2.94915 2.94915 0.004388 -0.000907 -0.000907 +In 2.94915 5.8443 2.94915 -0.000907 0.004388 -0.000907 +In 2.94915 2.94915 5.8443 -0.000907 -0.000907 0.004388 +In 17.5569 11.71591 11.71591 -0.001967 -0.002797 -0.002797 +In 11.71591 17.5569 11.71591 -0.002797 -0.001967 -0.002797 +In 11.71591 11.71591 17.5569 -0.002797 -0.002797 -0.001967 +In 17.55239 11.71434 5.85133 0.003506 -0.003431 0.000249 +In 17.55239 5.85133 11.71434 0.003506 0.000249 -0.003431 +In 11.71434 17.55239 5.85133 -0.003431 0.003506 0.000249 +In 11.71434 5.85133 17.55239 -0.003431 0.000249 0.003506 +In 5.85133 17.55239 11.71434 0.000249 0.003506 -0.003431 +In 17.54851 5.85146 5.85146 0.001528 0.002948 0.002948 +In 5.85133 11.71434 17.55239 0.000249 -0.003431 0.003506 +In 5.85146 17.54851 5.85146 0.002948 0.001528 0.002948 +In 5.85146 5.85146 17.54851 0.002948 0.002948 0.001528 +In 17.55347 14.65044 8.78181 0.000257 -0.002656 -0.003718 +In 14.65044 17.55347 8.78181 -0.002656 0.000257 -0.003718 +In 17.55347 8.78181 14.65044 0.000257 -0.003718 -0.002656 +In 14.65044 8.78181 17.55347 -0.002656 -0.003718 0.000257 +In 8.78181 17.55347 14.65044 -0.003718 0.000257 -0.002656 +In 8.78181 14.65044 17.55347 -0.003718 -0.002656 0.000257 +In 17.55177 8.78158 2.91464 0.001729 0.003476 0.003939 +In 17.55177 2.91464 8.78158 0.001729 0.003939 0.003476 +In 8.78158 17.55177 2.91464 0.003476 0.001729 0.003939 +In 2.91464 17.55177 8.78158 0.003939 0.001729 0.003476 +In 8.78158 2.91464 17.55177 0.003476 0.003939 0.001729 +In 2.91464 8.78158 17.55177 0.003939 0.003476 0.001729 +In 0.00569 14.64149 14.64149 -0.001325 0.000915 0.000915 +In 14.64149 0.00569 14.64149 0.000915 -0.001325 0.000915 +In 14.64149 14.64149 0.00569 0.000915 0.000915 -0.001325 +In 0.00657 14.64248 2.9298 0.000959 -0.003287 0.0005 +In 14.64248 0.00657 2.9298 -0.003287 0.000959 0.0005 +In 0.00657 2.9298 14.64248 0.000959 0.0005 -0.003287 +In 14.64248 2.9298 0.00657 -0.003287 0.0005 0.000959 +In 2.9298 0.00657 14.64248 0.0005 0.000959 -0.003287 +In 2.9298 14.64248 0.00657 0.0005 -0.003287 0.000959 +In 0.00602 2.93007 2.93007 -0.004276 0.001215 0.001215 +In 2.93007 0.00602 2.93007 0.001215 -0.004276 0.001215 +In 2.93007 2.93007 0.00602 0.001215 0.001215 -0.004276 +In 0.00234 0.00234 11.71552 0.000939 0.000939 0.000496 +In 0.00234 11.71552 0.00234 0.000939 0.000496 0.000939 +In 11.71552 0.00234 0.00234 0.000496 0.000939 0.000939 +In 0.01398 0.01398 5.85345 -0.001982 -0.001982 0.002964 +In 0.01398 5.85345 0.01398 -0.001982 0.002964 -0.001982 +In 5.85345 0.01398 0.01398 0.002964 -0.001982 -0.001982 +In 0.00466 0.00466 0.00466 -0.000173 -0.000173 -0.000173 +P 8.1121 8.1121 8.1121 -0.032536 -0.032536 -0.032536 +P 10.24818 10.24818 10.24818 -0.003881 -0.003881 -0.003881 +P 10.21589 7.37923 7.37923 -0.046901 -0.00232 -0.00232 +P 7.37923 10.21589 7.37923 -0.00232 -0.046901 -0.00232 +P 7.37923 7.37923 10.21589 -0.00232 -0.00232 -0.046901 +P 13.19433 10.25934 7.32235 -0.002875 0.002164 0.001027 +P 13.19433 7.32235 10.25934 -0.002875 0.001027 0.002164 +P 10.25934 13.19433 7.32235 0.002164 -0.002875 0.001027 +P 10.25934 7.32235 13.19433 0.002164 0.001027 -0.002875 +P 7.32235 13.19433 10.25934 0.001027 -0.002875 0.002164 +P 7.32235 10.25934 13.19433 0.001027 0.002164 -0.002875 +P 10.34216 10.34216 4.29204 -0.00182 -0.00182 0.002281 +P 10.34216 4.29204 10.34216 -0.00182 0.002281 -0.00182 +P 4.29204 10.34216 10.34216 0.002281 -0.00182 -0.00182 +P 7.30648 7.30648 4.30633 0.002679 0.002679 0.007528 +P 7.30648 4.30633 7.30648 0.002679 0.007528 0.002679 +P 4.30633 7.30648 7.30648 0.007528 0.002679 0.002679 +P 13.17704 13.17704 10.25506 0.0006 0.0006 -0.000922 +P 13.17704 10.25506 13.17704 0.0006 -0.000922 0.0006 +P 10.25506 13.17704 13.17704 -0.000922 0.0006 0.0006 +P 13.15789 7.31969 4.40219 -0.000446 -0.004102 -0.002555 +P 13.15789 4.40219 7.31969 -0.000446 -0.002555 -0.004102 +P 7.31969 13.15789 4.40219 -0.004102 -0.000446 -0.002555 +P 4.40219 13.15789 7.31969 -0.002555 -0.000446 -0.004102 +P 7.31969 4.40219 13.15789 -0.004102 -0.002555 -0.000446 +P 4.40219 7.31969 13.15789 -0.002555 -0.004102 -0.000446 +P 10.2233 4.37441 4.37441 -0.001439 -0.00177 -0.00177 +P 4.37441 10.2233 4.37441 -0.00177 -0.001439 -0.00177 +P 4.37441 4.37441 10.2233 -0.00177 -0.00177 -0.001439 +P 16.09996 10.25122 10.25122 0.00135 0.001343 0.001343 +P 10.25122 16.09996 10.25122 0.001343 0.00135 0.001343 +P 10.25122 10.25122 16.09996 0.001343 0.001343 0.00135 +P 16.09476 7.31896 7.31896 0.001051 -0.000504 -0.000504 +P 13.18945 13.18945 4.38788 0.000827 0.000827 -0.003304 +P 13.18945 4.38788 13.18945 0.000827 -0.003304 0.000827 +P 7.31896 16.09476 7.31896 -0.000504 0.001051 -0.000504 +P 7.31896 7.31896 16.09476 -0.000504 -0.000504 0.001051 +P 4.38788 13.18945 13.18945 -0.003304 0.000827 0.000827 +P 10.2509 7.3189 1.45089 0.001111 0.001865 0.000196 +P 7.3189 10.2509 1.45089 0.001865 0.001111 0.000196 +P 10.2509 1.45089 7.3189 0.001111 0.000196 0.001865 +P 7.3189 1.45089 10.2509 0.001865 0.000196 0.001111 +P 1.45089 10.2509 7.3189 0.000196 0.001111 0.001865 +P 1.45089 7.3189 10.2509 0.000196 0.001865 0.001111 +P 4.4468 4.4468 4.4468 -0.003845 -0.003845 -0.003845 +P 16.10191 13.18177 7.31784 0.000454 0.002407 -0.000234 +P 13.18177 16.10191 7.31784 0.002407 0.000454 -0.000234 +P 16.10191 7.31784 13.18177 0.000454 -0.000234 0.002407 +P 13.18177 7.31784 16.10191 0.002407 -0.000234 0.000454 +P 7.31784 16.10191 13.18177 -0.000234 0.000454 0.002407 +P 7.31784 13.18177 16.10191 -0.000234 0.002407 0.000454 +P 16.09809 10.24368 4.38811 -0.000751 0.000877 -0.001399 +P 16.09809 4.38811 10.24368 -0.000751 -0.001399 0.000877 +P 10.24368 16.09809 4.38811 0.000877 -0.000751 -0.001399 +P 10.24368 4.38811 16.09809 0.000877 -0.001399 -0.000751 +P 4.38811 16.09809 10.24368 -0.001399 -0.000751 0.000877 +P 4.38811 10.24368 16.09809 -0.001399 0.000877 -0.000751 +P 13.19799 10.25799 1.44367 -0.000132 0.003171 0.001567 +P 10.25799 13.19799 1.44367 0.003171 -0.000132 0.001567 +P 13.19799 1.44367 10.25799 -0.000132 0.001567 0.003171 +P 10.25799 1.44367 13.19799 0.003171 0.001567 -0.000132 +P 1.44367 13.19799 10.25799 0.001567 -0.000132 0.003171 +P 1.44367 10.25799 13.19799 0.001567 0.003171 -0.000132 +P 7.30596 4.37262 1.44178 -0.00401 0.000499 0.003584 +P 7.30596 1.44178 4.37262 -0.00401 0.003584 0.000499 +P 4.37262 7.30596 1.44178 0.000499 -0.00401 0.003584 +P 4.37262 1.44178 7.30596 0.000499 0.003584 -0.00401 +P 1.44178 7.30596 4.37262 0.003584 -0.00401 0.000499 +P 1.44178 4.37262 7.30596 0.003584 0.000499 -0.00401 +P 16.10188 13.17998 13.17998 0.001336 0.000522 0.000522 +P 13.17998 16.10188 13.17998 0.000522 0.001336 0.000522 +P 13.17998 13.17998 16.10188 0.000522 0.000522 0.001336 +P 16.09012 4.3889 4.3889 0.004059 -0.002565 -0.002565 +P 4.3889 16.09012 4.3889 -0.002565 0.004059 -0.002565 +P 4.3889 4.3889 16.09012 -0.002565 -0.002565 0.004059 +P 13.16874 4.39114 1.46372 0.002044 -0.001209 -0.002011 +P 13.16874 1.46372 4.39114 0.002044 -0.002011 -0.001209 +P 4.39114 13.16874 1.46372 -0.001209 0.002044 -0.002011 +P 1.46372 13.16874 4.39114 -0.002011 0.002044 -0.001209 +P 4.39114 1.46372 13.16874 -0.001209 -0.002011 0.002044 +P 1.46372 4.39114 13.16874 -0.002011 -0.001209 0.002044 +P 16.10104 16.10104 10.25442 0.001107 0.001107 0.000182 +P 16.10104 10.25442 16.10104 0.001107 0.000182 0.001107 +P 10.25442 16.10104 16.10104 0.000182 0.001107 0.001107 +P 16.09225 7.31298 1.464 0.000745 -0.003673 -0.001207 +P 16.09225 1.464 7.31298 0.000745 -0.001207 -0.003673 +P 7.31298 16.09225 1.464 -0.003673 0.000745 -0.001207 +P 1.464 16.09225 7.31298 -0.001207 0.000745 -0.003673 +P 7.31298 1.464 16.09225 -0.003673 -0.001207 0.000745 +P 1.464 7.31298 16.09225 -0.001207 -0.003673 0.000745 +P 10.24349 1.45974 1.45974 -0.001683 -0.00092 -0.00092 +P 1.45974 10.24349 1.45974 -0.00092 -0.001683 -0.00092 +P 1.45974 1.45974 10.24349 -0.00092 -0.00092 -0.001683 +P 16.11227 16.11227 4.39113 0.000348 0.000348 0.000618 +P 16.11227 4.39113 16.11227 0.000348 0.000618 0.000348 +P 16.10575 13.17934 1.46723 -0.000301 0.001639 0.000105 +P 13.17934 16.10575 1.46723 0.001639 -0.000301 0.000105 +P 4.39113 16.11227 16.11227 0.000618 0.000348 0.000348 +P 16.10575 1.46723 13.17934 -0.000301 0.000105 0.001639 +P 13.17934 1.46723 16.10575 0.001639 0.000105 -0.000301 +P 1.46723 16.10575 13.17934 0.000105 -0.000301 0.001639 +P 1.46723 13.17934 16.10575 0.000105 0.001639 -0.000301 +P 4.39367 1.47851 1.47851 0.000829 0.003011 0.003011 +P 1.47851 4.39367 1.47851 0.003011 0.000829 0.003011 +P 1.47851 1.47851 4.39367 0.003011 0.003011 0.000829 +P 16.1035 16.1035 16.1035 0.000582 0.000582 0.000582 +P 16.10453 1.46827 1.46827 0.003205 0.000663 0.000663 +P 1.46827 16.10453 1.46827 0.000663 0.003205 0.000663 +P 1.46827 1.46827 16.10453 0.000663 0.000663 0.003205 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21054384 stress="-6.03319 0.11219 0.11219 0.11219 -6.03319 0.11219 0.11219 0.11219 -6.03319" pbc="T T T" +In 11.75317 8.80849 8.80849 0.000594 -0.001329 -0.001329 +In 8.80849 11.75317 8.80849 -0.001329 0.000594 -0.001329 +In 8.80849 8.80849 11.75317 -0.001329 -0.001329 0.000594 +In 8.83504 8.83504 5.56987 -0.001972 -0.001972 0.00636 +In 8.83504 5.56987 8.83504 -0.001972 0.00636 -0.001972 +In 5.56987 8.83504 8.83504 0.00636 -0.001972 -0.001972 +In 11.70986 11.70986 11.70986 0.00114 0.00114 0.00114 +In 11.74525 11.74525 5.87671 0.000427 0.000427 -0.000181 +In 11.74525 5.87671 11.74525 0.000427 -0.000181 0.000427 +In 5.87671 11.74525 11.74525 -0.000181 0.000427 0.000427 +In 11.67484 5.83971 5.83971 0.001165 0.001668 0.001668 +In 5.83971 11.67484 5.83971 0.001668 0.001165 0.001668 +In 5.83971 5.83971 11.67484 0.001668 0.001668 0.001165 +In 5.93044 5.93044 5.93044 -0.00528 -0.00528 -0.00528 +In 14.64645 11.72573 8.79035 -0.000717 -0.001017 -0.000353 +In 14.64645 8.79035 11.72573 -0.000717 -0.000353 -0.001017 +In 11.72573 14.64645 8.79035 -0.001017 -0.000717 -0.000353 +In 11.72573 8.79035 14.64645 -0.001017 -0.000353 -0.000717 +In 8.79035 14.64645 11.72573 -0.000353 -0.000717 -0.001017 +In 8.79035 11.72573 14.64645 -0.000353 -0.001017 -0.000717 +In 14.63729 8.78348 5.85277 -0.000197 4.7e-5 -0.000297 +In 14.63729 5.85277 8.78348 -0.000197 -0.000297 4.7e-5 +In 8.78348 14.63729 5.85277 4.7e-5 -0.000197 -0.000297 +In 5.85277 14.63729 8.78348 -0.000297 -0.000197 4.7e-5 +In 8.78348 5.85277 14.63729 4.7e-5 -0.000297 -0.000197 +In 5.85277 8.78348 14.63729 -0.000297 4.7e-5 -0.000197 +In 11.75034 8.77357 2.881 -0.000542 -0.001429 -0.000153 +In 8.77357 11.75034 2.881 -0.001429 -0.000542 -0.000153 +In 11.75034 2.881 8.77357 -0.000542 -0.000153 -0.001429 +In 8.77357 2.881 11.75034 -0.001429 -0.000153 -0.000542 +In 2.881 11.75034 8.77357 -0.000153 -0.000542 -0.001429 +In 2.881 8.77357 11.75034 -0.000153 -0.001429 -0.000542 +In 8.78598 5.82722 2.87725 0.001645 0.000676 0.000531 +In 8.78598 2.87725 5.82722 0.001645 0.000531 0.000676 +In 5.82722 8.78598 2.87725 0.000676 0.001645 0.000531 +In 5.82722 2.87725 8.78598 0.000676 0.000531 0.001645 +In 2.87725 8.78598 5.82722 0.000531 0.001645 0.000676 +In 2.87725 5.82722 8.78598 0.000531 0.000676 0.001645 +In 14.63926 14.63926 11.71665 -0.000456 -0.000456 -0.001339 +In 14.63926 11.71665 14.63926 -0.000456 -0.001339 -0.000456 +In 11.71665 14.63926 14.63926 -0.001339 -0.000456 -0.000456 +In 17.55202 8.78473 8.78473 -0.00015 4.6e-5 4.6e-5 +In 14.65045 14.65045 5.85237 -0.00071 -0.00071 0.000559 +In 14.65045 5.85237 14.65045 -0.00071 0.000559 -0.00071 +In 8.78473 17.55202 8.78473 4.6e-5 -0.00015 4.6e-5 +In 8.78473 8.78473 17.55202 4.6e-5 4.6e-5 -0.00015 +In 5.85237 14.65045 14.65045 0.000559 -0.00071 -0.00071 +In 14.64482 11.71599 2.92731 -0.000307 -0.000152 0.000195 +In 11.71599 14.64482 2.92731 -0.000152 -0.000307 0.000195 +In 14.64482 2.92731 11.71599 -0.000307 0.000195 -0.000152 +In 11.71599 2.92731 14.64482 -0.000152 0.000195 -0.000307 +In 2.92731 14.64482 11.71599 0.000195 -0.000307 -0.000152 +In 14.62629 5.85286 2.93112 1.0e-5 0.000406 0.000109 +In 2.92731 11.71599 14.64482 0.000195 -0.000152 -0.000307 +In 14.62629 2.93112 5.85286 1.0e-5 0.000109 0.000406 +In 5.85286 14.62629 2.93112 0.000406 1.0e-5 0.000109 +In 2.93112 14.62629 5.85286 0.000109 1.0e-5 0.000406 +In 5.85286 2.93112 14.62629 0.000406 0.000109 1.0e-5 +In 2.93112 5.85286 14.62629 0.000109 0.000406 1.0e-5 +In 11.70992 2.91996 2.91996 -0.000715 0.000709 0.000709 +In 2.91996 11.70992 2.91996 0.000709 -0.000715 0.000709 +In 2.91996 2.91996 11.70992 0.000709 0.000709 -0.000715 +In 5.84585 2.94827 2.94827 0.001353 -0.000363 -0.000363 +In 2.94827 5.84585 2.94827 -0.000363 0.001353 -0.000363 +In 2.94827 2.94827 5.84585 -0.000363 -0.000363 0.001353 +In 17.55708 11.71543 11.71543 -0.000335 -0.00111 -0.00111 +In 11.71543 17.55708 11.71543 -0.00111 -0.000335 -0.00111 +In 11.71543 11.71543 17.55708 -0.00111 -0.00111 -0.000335 +In 17.55294 11.71393 5.85124 0.000579 -0.000815 0.000552 +In 17.55294 5.85124 11.71393 0.000579 0.000552 -0.000815 +In 11.71393 17.55294 5.85124 -0.000815 0.000579 0.000552 +In 11.71393 5.85124 17.55294 -0.000815 0.000552 0.000579 +In 5.85124 17.55294 11.71393 0.000552 0.000579 -0.000815 +In 17.5494 5.85176 5.85176 0.000905 0.000498 0.000498 +In 5.85124 11.71393 17.55294 0.000552 -0.000815 0.000579 +In 5.85176 17.5494 5.85176 0.000498 0.000905 0.000498 +In 5.85176 5.85176 17.5494 0.000498 0.000498 0.000905 +In 17.5542 14.64954 8.78135 0.000278 -0.000418 -0.000228 +In 14.64954 17.5542 8.78135 -0.000418 0.000278 -0.000228 +In 17.5542 8.78135 14.64954 0.000278 -0.000228 -0.000418 +In 14.64954 8.78135 17.5542 -0.000418 -0.000228 0.000278 +In 8.78135 17.5542 14.64954 -0.000228 0.000278 -0.000418 +In 8.78135 14.64954 17.5542 -0.000228 -0.000418 0.000278 +In 17.55258 8.78163 2.91588 0.000297 0.000232 0.000856 +In 17.55258 2.91588 8.78163 0.000297 0.000856 0.000232 +In 8.78163 17.55258 2.91588 0.000232 0.000297 0.000856 +In 2.91588 17.55258 8.78163 0.000856 0.000297 0.000232 +In 8.78163 2.91588 17.55258 0.000232 0.000856 0.000297 +In 2.91588 8.78163 17.55258 0.000856 0.000232 0.000297 +In 0.00532 14.64156 14.64156 -0.000491 -0.000148 -0.000148 +In 14.64156 0.00532 14.64156 -0.000148 -0.000491 -0.000148 +In 14.64156 14.64156 0.00532 -0.000148 -0.000148 -0.000491 +In 0.00675 14.64227 2.92995 -0.000215 -0.000209 0.000206 +In 14.64227 0.00675 2.92995 -0.000209 -0.000215 0.000206 +In 0.00675 2.92995 14.64227 -0.000215 0.000206 -0.000209 +In 14.64227 2.92995 0.00675 -0.000209 0.000206 -0.000215 +In 2.92995 0.00675 14.64227 0.000206 -0.000215 -0.000209 +In 2.92995 14.64227 0.00675 0.000206 -0.000209 -0.000215 +In 0.00585 2.93049 2.93049 -0.000433 0.000654 0.000654 +In 2.93049 0.00585 2.93049 0.000654 -0.000433 0.000654 +In 2.93049 2.93049 0.00585 0.000654 0.000654 -0.000433 +In 0.00252 0.00252 11.71537 -0.000214 -0.000214 -0.000811 +In 0.00252 11.71537 0.00252 -0.000214 -0.000811 -0.000214 +In 11.71537 0.00252 0.00252 -0.000811 -0.000214 -0.000214 +In 0.01368 0.01368 5.85355 -0.001068 -0.001068 0.000964 +In 0.01368 5.85355 0.01368 -0.001068 0.000964 -0.001068 +In 5.85355 0.01368 0.01368 0.000964 -0.001068 -0.001068 +In 0.00497 0.00497 0.00497 0.000141 0.000141 0.000141 +P 8.10622 8.10622 8.10622 0.000982 0.000982 0.000982 +P 10.24757 10.24757 10.24757 0.000653 0.000653 0.000653 +P 10.21256 7.37979 7.37979 -0.001403 0.000433 0.000433 +P 7.37979 10.21256 7.37979 0.000433 -0.001403 0.000433 +P 7.37979 7.37979 10.21256 0.000433 0.000433 -0.001403 +P 13.19299 10.25887 7.32122 0.000521 -0.000384 -0.000462 +P 13.19299 7.32122 10.25887 0.000521 -0.000462 -0.000384 +P 10.25887 13.19299 7.32122 -0.000384 0.000521 -0.000462 +P 10.25887 7.32122 13.19299 -0.000384 -0.000462 0.000521 +P 7.32122 13.19299 10.25887 -0.000462 0.000521 -0.000384 +P 7.32122 10.25887 13.19299 -0.000462 -0.000384 0.000521 +P 10.33856 10.33856 4.29598 -0.001716 -0.001716 0.001242 +P 10.33856 4.29598 10.33856 -0.001716 0.001242 -0.001716 +P 4.29598 10.33856 10.33856 0.001242 -0.001716 -0.001716 +P 7.30724 7.30724 4.31 0.00079 0.00079 0.001258 +P 7.30724 4.31 7.30724 0.00079 0.001258 0.00079 +P 4.31 7.30724 7.30724 0.001258 0.00079 0.00079 +P 13.17667 13.17667 10.25442 0.000297 0.000297 -0.000837 +P 13.17667 10.25442 13.17667 0.000297 -0.000837 0.000297 +P 10.25442 13.17667 13.17667 -0.000837 0.000297 0.000297 +P 13.15738 7.31933 4.40214 0.000667 -0.000438 -0.000351 +P 13.15738 4.40214 7.31933 0.000667 -0.000351 -0.000438 +P 7.31933 13.15738 4.40214 -0.000438 0.000667 -0.000351 +P 4.40214 13.15738 7.31933 -0.000351 0.000667 -0.000438 +P 7.31933 4.40214 13.15738 -0.000438 -0.000351 0.000667 +P 4.40214 7.31933 13.15738 -0.000351 -0.000438 0.000667 +P 10.22421 4.37597 4.37597 0.000729 0.000924 0.000924 +P 4.37597 10.22421 4.37597 0.000924 0.000729 0.000924 +P 4.37597 4.37597 10.22421 0.000924 0.000924 0.000729 +P 16.09962 10.25096 10.25096 -0.000324 -0.00018 -0.00018 +P 10.25096 16.09962 10.25096 -0.00018 -0.000324 -0.00018 +P 10.25096 10.25096 16.09962 -0.00018 -0.00018 -0.000324 +P 16.09457 7.3187 7.3187 0.000283 -0.000434 -0.000434 +P 13.18954 13.18954 4.38724 0.000252 0.000252 -0.001358 +P 13.18954 4.38724 13.18954 0.000252 -0.001358 0.000252 +P 7.3187 16.09457 7.3187 -0.000434 0.000283 -0.000434 +P 7.3187 7.3187 16.09457 -0.000434 -0.000434 0.000283 +P 4.38724 13.18954 13.18954 -0.001358 0.000252 0.000252 +P 10.2508 7.31936 1.45085 -0.000382 -0.000115 -0.000588 +P 7.31936 10.2508 1.45085 -0.000115 -0.000382 -0.000588 +P 10.2508 1.45085 7.31936 -0.000382 -0.000588 -0.000115 +P 7.31936 1.45085 10.2508 -0.000115 -0.000588 -0.000382 +P 1.45085 10.2508 7.31936 -0.000588 -0.000382 -0.000115 +P 1.45085 7.31936 10.2508 -0.000588 -0.000115 -0.000382 +P 4.4437 4.4437 4.4437 -0.003177 -0.003177 -0.003177 +P 16.1017 13.18105 7.31793 0.000386 4.9e-5 1.8e-5 +P 13.18105 16.1017 7.31793 4.9e-5 0.000386 1.8e-5 +P 16.1017 7.31793 13.18105 0.000386 1.8e-5 4.9e-5 +P 13.18105 7.31793 16.1017 4.9e-5 1.8e-5 0.000386 +P 7.31793 16.1017 13.18105 1.8e-5 0.000386 4.9e-5 +P 7.31793 13.18105 16.1017 1.8e-5 4.9e-5 0.000386 +P 16.09786 10.24366 4.38831 0.000313 -0.000145 -0.000195 +P 16.09786 4.38831 10.24366 0.000313 -0.000195 -0.000145 +P 10.24366 16.09786 4.38831 -0.000145 0.000313 -0.000195 +P 10.24366 4.38831 16.09786 -0.000145 -0.000195 0.000313 +P 4.38831 16.09786 10.24366 -0.000195 0.000313 -0.000145 +P 4.38831 10.24366 16.09786 -0.000195 -0.000145 0.000313 +P 13.19671 10.25756 1.44511 -0.000478 0.000313 0.000322 +P 10.25756 13.19671 1.44511 0.000313 -0.000478 0.000322 +P 13.19671 1.44511 10.25756 -0.000478 0.000322 0.000313 +P 10.25756 1.44511 13.19671 0.000313 0.000322 -0.000478 +P 1.44511 13.19671 10.25756 0.000322 -0.000478 0.000313 +P 1.44511 10.25756 13.19671 0.000322 0.000313 -0.000478 +P 7.30675 4.37424 1.44336 -0.000311 0.000257 0.001548 +P 7.30675 1.44336 4.37424 -0.000311 0.001548 0.000257 +P 4.37424 7.30675 1.44336 0.000257 -0.000311 0.001548 +P 4.37424 1.44336 7.30675 0.000257 0.001548 -0.000311 +P 1.44336 7.30675 4.37424 0.001548 -0.000311 0.000257 +P 1.44336 4.37424 7.30675 0.001548 0.000257 -0.000311 +P 16.10196 13.17974 13.17974 -0.000169 -0.000364 -0.000364 +P 13.17974 16.10196 13.17974 -0.000364 -0.000169 -0.000364 +P 13.17974 13.17974 16.10196 -0.000364 -0.000364 -0.000169 +P 16.09033 4.38916 4.38916 0.000811 0.000484 0.000484 +P 4.38916 16.09033 4.38916 0.000484 0.000811 0.000484 +P 4.38916 4.38916 16.09033 0.000484 0.000484 0.000811 +P 13.16866 4.391 1.46385 -3.8e-5 -9.6e-5 0.000373 +P 13.16866 1.46385 4.391 -3.8e-5 0.000373 -9.6e-5 +P 4.391 13.16866 1.46385 -9.6e-5 -3.8e-5 0.000373 +P 1.46385 13.16866 4.391 0.000373 -3.8e-5 -9.6e-5 +P 4.391 1.46385 13.16866 -9.6e-5 0.000373 -3.8e-5 +P 1.46385 4.391 13.16866 0.000373 -9.6e-5 -3.8e-5 +P 16.10116 16.10116 10.25382 0.000202 0.000202 -0.000724 +P 16.10116 10.25382 16.10116 0.000202 -0.000724 0.000202 +P 10.25382 16.10116 16.10116 -0.000724 0.000202 0.000202 +P 16.09254 7.31284 1.46451 0.000552 0.000131 0.000502 +P 16.09254 1.46451 7.31284 0.000552 0.000502 0.000131 +P 7.31284 16.09254 1.46451 0.000131 0.000552 0.000502 +P 1.46451 16.09254 7.31284 0.000502 0.000552 0.000131 +P 7.31284 1.46451 16.09254 0.000131 0.000502 0.000552 +P 1.46451 7.31284 16.09254 0.000502 0.000131 0.000552 +P 10.24327 1.45998 1.45998 -0.000753 0.000682 0.000682 +P 1.45998 10.24327 1.45998 0.000682 -0.000753 0.000682 +P 1.45998 1.45998 10.24327 0.000682 0.000682 -0.000753 +P 16.11192 16.11192 4.39136 -0.000474 -0.000474 0.000118 +P 16.11192 4.39136 16.11192 -0.000474 0.000118 -0.000474 +P 16.1058 13.17957 1.46709 -1.7e-5 -0.000108 -0.000289 +P 13.17957 16.1058 1.46709 -0.000108 -1.7e-5 -0.000289 +P 4.39136 16.11192 16.11192 0.000118 -0.000474 -0.000474 +P 16.1058 1.46709 13.17957 -1.7e-5 -0.000289 -0.000108 +P 13.17957 1.46709 16.1058 -0.000108 -0.000289 -1.7e-5 +P 1.46709 16.1058 13.17957 -0.000289 -1.7e-5 -0.000108 +P 1.46709 13.17957 16.1058 -0.000289 -0.000108 -1.7e-5 +P 4.39394 1.47853 1.47853 0.000737 0.00017 0.00017 +P 1.47853 4.39394 1.47853 0.00017 0.000737 0.00017 +P 1.47853 1.47853 4.39394 0.00017 0.00017 0.000737 +P 16.10378 16.10378 16.10378 0.000187 0.000187 0.000187 +P 16.10483 1.46854 1.46854 0.00036 0.000149 0.000149 +P 1.46854 16.10483 1.46854 0.000149 0.00036 0.000149 +P 1.46854 1.46854 16.10483 0.000149 0.000149 0.00036 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21058082 stress="-6.02948 0.11231 0.11231 0.11231 -6.02948 0.11231 0.11231 0.11231 -6.02948" pbc="T T T" +In 11.7532 8.80842 8.80842 0.001458 0.001135 0.001135 +In 8.80842 11.7532 8.80842 0.001135 0.001458 0.001135 +In 8.80842 8.80842 11.7532 0.001135 0.001135 0.001458 +In 8.83461 8.83461 5.57022 0.000827 0.000827 0.005223 +In 8.83461 5.57022 8.83461 0.000827 0.005223 0.000827 +In 5.57022 8.83461 8.83461 0.005223 0.000827 0.000827 +In 11.71005 11.71005 11.71005 -0.000682 -0.000682 -0.000682 +In 11.74539 11.74539 5.8766 -0.001525 -0.001525 -0.000572 +In 11.74539 5.8766 11.74539 -0.001525 -0.000572 -0.001525 +In 5.8766 11.74539 11.74539 -0.000572 -0.001525 -0.001525 +In 11.67515 5.83981 5.83981 7.3e-5 0.003529 0.003529 +In 5.83981 11.67515 5.83981 0.003529 7.3e-5 0.003529 +In 5.83981 5.83981 11.67515 0.003529 0.003529 7.3e-5 +In 5.92931 5.92931 5.92931 -0.003106 -0.003106 -0.003106 +In 14.64621 11.72556 8.79017 -0.000384 -0.001689 -6.1e-5 +In 14.64621 8.79017 11.72556 -0.000384 -6.1e-5 -0.001689 +In 11.72556 14.64621 8.79017 -0.001689 -0.000384 -6.1e-5 +In 11.72556 8.79017 14.64621 -0.001689 -6.1e-5 -0.000384 +In 8.79017 14.64621 11.72556 -6.1e-5 -0.000384 -0.001689 +In 8.79017 11.72556 14.64621 -6.1e-5 -0.001689 -0.000384 +In 14.63718 8.78341 5.85267 0.00102 0.000445 -1.3e-5 +In 14.63718 5.85267 8.78341 0.00102 -1.3e-5 0.000445 +In 8.78341 14.63718 5.85267 0.000445 0.00102 -1.3e-5 +In 5.85267 14.63718 8.78341 -1.3e-5 0.00102 0.000445 +In 8.78341 5.85267 14.63718 0.000445 -1.3e-5 0.00102 +In 5.85267 8.78341 14.63718 -1.3e-5 0.000445 0.00102 +In 11.75018 8.7733 2.88106 -0.001898 0.000675 0.001437 +In 8.7733 11.75018 2.88106 0.000675 -0.001898 0.001437 +In 11.75018 2.88106 8.7733 -0.001898 0.001437 0.000675 +In 8.7733 2.88106 11.75018 0.000675 0.001437 -0.001898 +In 2.88106 11.75018 8.7733 0.001437 -0.001898 0.000675 +In 2.88106 8.7733 11.75018 0.001437 0.000675 -0.001898 +In 8.78621 5.82753 2.87763 0.001205 0.000573 0.000682 +In 8.78621 2.87763 5.82753 0.001205 0.000682 0.000573 +In 5.82753 8.78621 2.87763 0.000573 0.001205 0.000682 +In 5.82753 2.87763 8.78621 0.000573 0.000682 0.001205 +In 2.87763 8.78621 5.82753 0.000682 0.001205 0.000573 +In 2.87763 5.82753 8.78621 0.000682 0.000573 0.001205 +In 14.63922 14.63922 11.71642 -0.000494 -0.000494 -0.001296 +In 14.63922 11.71642 14.63922 -0.000494 -0.001296 -0.000494 +In 11.71642 14.63922 14.63922 -0.001296 -0.000494 -0.000494 +In 17.55201 8.7847 8.7847 -0.001457 -0.000113 -0.000113 +In 14.65031 14.65031 5.85241 -0.000511 -0.000511 0.001651 +In 14.65031 5.85241 14.65031 -0.000511 0.001651 -0.000511 +In 8.7847 17.55201 8.7847 -0.000113 -0.001457 -0.000113 +In 8.7847 8.7847 17.55201 -0.000113 -0.000113 -0.001457 +In 5.85241 14.65031 14.65031 0.001651 -0.000511 -0.000511 +In 14.6448 11.71593 2.92719 -0.000233 -0.000147 0.000784 +In 11.71593 14.6448 2.92719 -0.000147 -0.000233 0.000784 +In 14.6448 2.92719 11.71593 -0.000233 0.000784 -0.000147 +In 11.71593 2.92719 14.6448 -0.000147 0.000784 -0.000233 +In 2.92719 14.6448 11.71593 0.000784 -0.000233 -0.000147 +In 14.62631 5.85286 2.93111 -0.000182 0.0009 0.000253 +In 2.92719 11.71593 14.6448 0.000784 -0.000147 -0.000233 +In 14.62631 2.93111 5.85286 -0.000182 0.000253 0.0009 +In 5.85286 14.62631 2.93111 0.0009 -0.000182 0.000253 +In 2.93111 14.62631 5.85286 0.000253 -0.000182 0.0009 +In 5.85286 2.93111 14.62631 0.0009 0.000253 -0.000182 +In 2.93111 5.85286 14.62631 0.000253 0.0009 -0.000182 +In 11.70966 2.92021 2.92021 0.000505 -0.000133 -0.000133 +In 2.92021 11.70966 2.92021 -0.000133 0.000505 -0.000133 +In 2.92021 2.92021 11.70966 -0.000133 -0.000133 0.000505 +In 5.84605 2.94818 2.94818 0.003177 -0.002108 -0.002108 +In 2.94818 5.84605 2.94818 -0.002108 0.003177 -0.002108 +In 2.94818 2.94818 5.84605 -0.002108 -0.002108 0.003177 +In 17.55723 11.71536 11.71536 -0.00153 -0.001799 -0.001799 +In 11.71536 17.55723 11.71536 -0.001799 -0.00153 -0.001799 +In 11.71536 11.71536 17.55723 -0.001799 -0.001799 -0.00153 +In 17.55309 11.71386 5.8513 -0.000715 -0.000471 -8.5e-5 +In 17.55309 5.8513 11.71386 -0.000715 -8.5e-5 -0.000471 +In 11.71386 17.55309 5.8513 -0.000471 -0.000715 -8.5e-5 +In 11.71386 5.8513 17.55309 -0.000471 -8.5e-5 -0.000715 +In 5.8513 17.55309 11.71386 -8.5e-5 -0.000715 -0.000471 +In 17.54983 5.85177 5.85177 -0.001629 0.00121 0.00121 +In 5.8513 11.71386 17.55309 -8.5e-5 -0.000471 -0.000715 +In 5.85177 17.54983 5.85177 0.00121 -0.001629 0.00121 +In 5.85177 5.85177 17.54983 0.00121 0.00121 -0.001629 +In 17.55449 14.64938 8.78138 -0.001456 -0.000451 -0.00048 +In 14.64938 17.55449 8.78138 -0.000451 -0.001456 -0.00048 +In 17.55449 8.78138 14.64938 -0.001456 -0.00048 -0.000451 +In 14.64938 8.78138 17.55449 -0.000451 -0.00048 -0.001456 +In 8.78138 17.55449 14.64938 -0.00048 -0.001456 -0.000451 +In 8.78138 14.64938 17.55449 -0.00048 -0.000451 -0.001456 +In 17.55289 8.78143 2.91616 -0.002038 0.002826 -0.00059 +In 17.55289 2.91616 8.78143 -0.002038 -0.00059 0.002826 +In 8.78143 17.55289 2.91616 0.002826 -0.002038 -0.00059 +In 2.91616 17.55289 8.78143 -0.00059 -0.002038 0.002826 +In 8.78143 2.91616 17.55289 0.002826 -0.00059 -0.002038 +In 2.91616 8.78143 17.55289 -0.00059 0.002826 -0.002038 +In 0.00523 14.64152 14.64152 -0.000588 -0.000155 -0.000155 +In 14.64152 0.00523 14.64152 -0.000155 -0.000588 -0.000155 +In 14.64152 14.64152 0.00523 -0.000155 -0.000155 -0.000588 +In 0.00676 14.64232 2.92996 -0.000398 -0.001068 0.000419 +In 14.64232 0.00676 2.92996 -0.001068 -0.000398 0.000419 +In 0.00676 2.92996 14.64232 -0.000398 0.000419 -0.001068 +In 14.64232 2.92996 0.00676 -0.001068 0.000419 -0.000398 +In 2.92996 0.00676 14.64232 0.000419 -0.000398 -0.001068 +In 2.92996 14.64232 0.00676 0.000419 -0.001068 -0.000398 +In 0.00595 2.93058 2.93058 -0.002066 0.001002 0.001002 +In 2.93058 0.00595 2.93058 0.001002 -0.002066 0.001002 +In 2.93058 2.93058 0.00595 0.001002 0.001002 -0.002066 +In 0.00257 0.00257 11.71517 -0.000919 -0.000919 -0.000305 +In 0.00257 11.71517 0.00257 -0.000919 -0.000305 -0.000919 +In 11.71517 0.00257 0.00257 -0.000305 -0.000919 -0.000919 +In 0.01359 0.01359 5.85355 -0.001921 -0.001921 0.002556 +In 0.01359 5.85355 0.01359 -0.001921 0.002556 -0.001921 +In 5.85355 0.01359 0.01359 0.002556 -0.001921 -0.001921 +In 0.00509 0.00509 0.00509 -0.000394 -0.000394 -0.000394 +P 8.10672 8.10672 8.10672 0.000721 0.000721 0.000721 +P 10.24766 10.24766 10.24766 0.000926 0.000926 0.000926 +P 10.21261 7.3802 7.3802 -0.00044 -0.003737 -0.003737 +P 7.3802 10.21261 7.3802 -0.003737 -0.00044 -0.003737 +P 7.3802 7.3802 10.21261 -0.003737 -0.003737 -0.00044 +P 13.19283 10.25873 7.32093 0.001106 3.5e-5 0.000937 +P 13.19283 7.32093 10.25873 0.001106 0.000937 3.5e-5 +P 10.25873 13.19283 7.32093 3.5e-5 0.001106 0.000937 +P 10.25873 7.32093 13.19283 3.5e-5 0.000937 0.001106 +P 7.32093 13.19283 10.25873 0.000937 0.001106 3.5e-5 +P 7.32093 10.25873 13.19283 0.000937 3.5e-5 0.001106 +P 10.33834 10.33834 4.29627 -0.002646 -0.002646 0.000587 +P 10.33834 4.29627 10.33834 -0.002646 0.000587 -0.002646 +P 4.29627 10.33834 10.33834 0.000587 -0.002646 -0.002646 +P 7.30697 7.30697 4.31036 0.000314 0.000314 1.4e-5 +P 7.30697 4.31036 7.30697 0.000314 1.4e-5 0.000314 +P 4.31036 7.30697 7.30697 1.4e-5 0.000314 0.000314 +P 13.17651 13.17651 10.25424 0.001522 0.001522 -0.000568 +P 13.17651 10.25424 13.17651 0.001522 -0.000568 0.001522 +P 10.25424 13.17651 13.17651 -0.000568 0.001522 0.001522 +P 13.15733 7.31942 4.40213 0.001422 -0.00186 -0.000877 +P 13.15733 4.40213 7.31942 0.001422 -0.000877 -0.00186 +P 7.31942 13.15733 4.40213 -0.00186 0.001422 -0.000877 +P 4.40213 13.15733 7.31942 -0.000877 0.001422 -0.00186 +P 7.31942 4.40213 13.15733 -0.00186 -0.000877 0.001422 +P 4.40213 7.31942 13.15733 -0.000877 -0.00186 0.001422 +P 10.22436 4.3763 4.3763 -1.3e-5 0.000492 0.000492 +P 4.3763 10.22436 4.3763 0.000492 -1.3e-5 0.000492 +P 4.3763 4.3763 10.22436 0.000492 0.000492 -1.3e-5 +P 16.09941 10.25088 10.25088 0.000819 0.00026 0.00026 +P 10.25088 16.09941 10.25088 0.00026 0.000819 0.00026 +P 10.25088 10.25088 16.09941 0.00026 0.00026 0.000819 +P 16.09448 7.31863 7.31863 0.001332 -0.000529 -0.000529 +P 13.18948 13.18948 4.38721 0.000952 0.000952 -0.00277 +P 13.18948 4.38721 13.18948 0.000952 -0.00277 0.000952 +P 7.31863 16.09448 7.31863 -0.000529 0.001332 -0.000529 +P 7.31863 7.31863 16.09448 -0.000529 -0.000529 0.001332 +P 4.38721 13.18948 13.18948 -0.00277 0.000952 0.000952 +P 10.25069 7.31937 1.45095 -0.000335 -7.3e-5 -0.001427 +P 7.31937 10.25069 1.45095 -7.3e-5 -0.000335 -0.001427 +P 10.25069 1.45095 7.31937 -0.000335 -0.001427 -7.3e-5 +P 7.31937 1.45095 10.25069 -7.3e-5 -0.001427 -0.000335 +P 1.45095 10.25069 7.31937 -0.001427 -0.000335 -7.3e-5 +P 1.45095 7.31937 10.25069 -0.001427 -7.3e-5 -0.000335 +P 4.44307 4.44307 4.44307 -0.00322 -0.00322 -0.00322 +P 16.10164 13.18086 7.31804 0.001388 0.00127 -0.000662 +P 13.18086 16.10164 7.31804 0.00127 0.001388 -0.000662 +P 16.10164 7.31804 13.18086 0.001388 -0.000662 0.00127 +P 13.18086 7.31804 16.10164 0.00127 -0.000662 0.001388 +P 7.31804 16.10164 13.18086 -0.000662 0.001388 0.00127 +P 7.31804 13.18086 16.10164 -0.000662 0.00127 0.001388 +P 16.0978 10.24366 4.38834 0.00152 -0.000416 -0.000549 +P 16.0978 4.38834 10.24366 0.00152 -0.000549 -0.000416 +P 10.24366 16.0978 4.38834 -0.000416 0.00152 -0.000549 +P 10.24366 4.38834 16.0978 -0.000416 -0.000549 0.00152 +P 4.38834 16.0978 10.24366 -0.000549 0.00152 -0.000416 +P 4.38834 10.24366 16.0978 -0.000549 -0.000416 0.00152 +P 13.19641 10.25737 1.44538 0.000472 0.001418 -0.00068 +P 10.25737 13.19641 1.44538 0.001418 0.000472 -0.00068 +P 13.19641 1.44538 10.25737 0.000472 -0.00068 0.001418 +P 10.25737 1.44538 13.19641 0.001418 -0.00068 0.000472 +P 1.44538 13.19641 10.25737 -0.00068 0.000472 0.001418 +P 1.44538 10.25737 13.19641 -0.00068 0.001418 0.000472 +P 7.3072 4.37463 1.44356 -0.003598 -0.000888 0.003667 +P 7.3072 1.44356 4.37463 -0.003598 0.003667 -0.000888 +P 4.37463 7.3072 1.44356 -0.000888 -0.003598 0.003667 +P 4.37463 1.44356 7.3072 -0.000888 0.003667 -0.003598 +P 1.44356 7.3072 4.37463 0.003667 -0.003598 -0.000888 +P 1.44356 4.37463 7.3072 0.003667 -0.000888 -0.003598 +P 16.10194 13.17962 13.17962 -0.000473 -0.000259 -0.000259 +P 13.17962 16.10194 13.17962 -0.000259 -0.000473 -0.000259 +P 13.17962 13.17962 16.10194 -0.000259 -0.000259 -0.000473 +P 16.09027 4.38934 4.38934 0.002879 -0.000192 -0.000192 +P 4.38934 16.09027 4.38934 -0.000192 0.002879 -0.000192 +P 4.38934 4.38934 16.09027 -0.000192 -0.000192 0.002879 +P 13.16859 4.39098 1.46397 0.000108 -4.6e-5 -0.000108 +P 13.16859 1.46397 4.39098 0.000108 -0.000108 -4.6e-5 +P 4.39098 13.16859 1.46397 -4.6e-5 0.000108 -0.000108 +P 1.46397 13.16859 4.39098 -0.000108 0.000108 -4.6e-5 +P 4.39098 1.46397 13.16859 -4.6e-5 -0.000108 0.000108 +P 1.46397 4.39098 13.16859 -0.000108 -4.6e-5 0.000108 +P 16.10116 16.10116 10.25357 0.000525 0.000525 -0.000163 +P 16.10116 10.25357 16.10116 0.000525 -0.000163 0.000525 +P 10.25357 16.10116 16.10116 -0.000163 0.000525 0.000525 +P 16.09254 7.31296 1.46464 0.001597 -0.000816 0.000401 +P 16.09254 1.46464 7.31296 0.001597 0.000401 -0.000816 +P 7.31296 16.09254 1.46464 -0.000816 0.001597 0.000401 +P 1.46464 16.09254 7.31296 0.000401 0.001597 -0.000816 +P 7.31296 1.46464 16.09254 -0.000816 0.000401 0.001597 +P 1.46464 7.31296 16.09254 0.000401 -0.000816 0.001597 +P 10.2433 1.46008 1.46008 -0.002276 0.001189 0.001189 +P 1.46008 10.2433 1.46008 0.001189 -0.002276 0.001189 +P 1.46008 1.46008 10.2433 0.001189 0.001189 -0.002276 +P 16.11179 16.11179 4.39146 -7.8e-5 -7.8e-5 -0.000228 +P 16.11179 4.39146 16.11179 -7.8e-5 -0.000228 -7.8e-5 +P 16.10582 13.17954 1.46705 7.7e-5 -4.2e-5 -0.000353 +P 13.17954 16.10582 1.46705 -4.2e-5 7.7e-5 -0.000353 +P 4.39146 16.11179 16.11179 -0.000228 -7.8e-5 -7.8e-5 +P 16.10582 1.46705 13.17954 7.7e-5 -0.000353 -4.2e-5 +P 13.17954 1.46705 16.10582 -4.2e-5 -0.000353 7.7e-5 +P 1.46705 16.10582 13.17954 -0.000353 7.7e-5 -4.2e-5 +P 1.46705 13.17954 16.10582 -0.000353 -4.2e-5 7.7e-5 +P 4.394 1.47835 1.47835 0.001275 0.001884 0.001884 +P 1.47835 4.394 1.47835 0.001884 0.001275 0.001884 +P 1.47835 1.47835 4.394 0.001884 0.001884 0.001275 +P 16.10382 16.10382 16.10382 0.00036 0.00036 0.00036 +P 16.10482 1.4686 1.4686 0.001053 0.000319 0.000319 +P 1.4686 16.10482 1.4686 0.000319 0.001053 0.000319 +P 1.4686 1.4686 16.10482 0.000319 0.000319 0.001053 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20912981 stress="-6.04883 0.12535 0.12535 0.12535 -6.04883 0.12535 0.12535 0.12535 -6.04883" pbc="T T T" +In 11.75338 8.80858 8.80858 0.001327 -0.004643 -0.004643 +In 8.80858 11.75338 8.80858 -0.004643 0.001327 -0.004643 +In 8.80858 8.80858 11.75338 -0.004643 -0.004643 0.001327 +In 8.83601 8.83601 5.5631 -0.001214 -0.001214 0.04488 +In 8.83601 5.5631 8.83601 -0.001214 0.04488 -0.001214 +In 5.5631 8.83601 8.83601 0.04488 -0.001214 -0.001214 +In 11.71005 11.71005 11.71005 0.001822 0.001822 0.001822 +In 11.7458 11.7458 5.87884 -6.3e-5 -6.3e-5 -0.004935 +In 11.7458 5.87884 11.7458 -6.3e-5 -0.004935 -6.3e-5 +In 5.87884 11.7458 11.7458 -0.004935 -6.3e-5 -6.3e-5 +In 11.67478 5.83748 5.83748 0.000376 0.008458 0.008458 +In 5.83748 11.67478 5.83748 0.008458 0.000376 0.008458 +In 5.83748 5.83748 11.67478 0.008458 0.008458 0.000376 +In 5.93489 5.93489 5.93489 -0.012701 -0.012701 -0.012701 +In 14.64742 11.72689 8.79097 -0.00182 -0.002708 -0.000625 +In 14.64742 8.79097 11.72689 -0.00182 -0.000625 -0.002708 +In 11.72689 14.64742 8.79097 -0.002708 -0.00182 -0.000625 +In 11.72689 8.79097 14.64742 -0.002708 -0.000625 -0.00182 +In 8.79097 14.64742 11.72689 -0.000625 -0.00182 -0.002708 +In 8.79097 11.72689 14.64742 -0.000625 -0.002708 -0.00182 +In 14.63761 8.78406 5.85319 -0.001428 -0.002009 -0.001073 +In 14.63761 5.85319 8.78406 -0.001428 -0.001073 -0.002009 +In 8.78406 14.63761 5.85319 -0.002009 -0.001428 -0.001073 +In 5.85319 14.63761 8.78406 -0.001073 -0.001428 -0.002009 +In 8.78406 5.85319 14.63761 -0.002009 -0.001073 -0.001428 +In 5.85319 8.78406 14.63761 -0.001073 -0.002009 -0.001428 +In 11.75236 8.7737 2.87913 -0.003533 -0.002313 0.003079 +In 8.7737 11.75236 2.87913 -0.002313 -0.003533 0.003079 +In 11.75236 2.87913 8.7737 -0.003533 0.003079 -0.002313 +In 8.7737 2.87913 11.75236 -0.002313 0.003079 -0.003533 +In 2.87913 11.75236 8.7737 0.003079 -0.003533 -0.002313 +In 2.87913 8.7737 11.75236 0.003079 -0.002313 -0.003533 +In 8.78542 5.82513 2.87501 0.002656 0.003692 0.001696 +In 8.78542 2.87501 5.82513 0.002656 0.001696 0.003692 +In 5.82513 8.78542 2.87501 0.003692 0.002656 0.001696 +In 5.82513 2.87501 8.78542 0.003692 0.001696 0.002656 +In 2.87501 8.78542 5.82513 0.001696 0.002656 0.003692 +In 2.87501 5.82513 8.78542 0.001696 0.003692 0.002656 +In 14.63937 14.63937 11.71714 -0.000595 -0.000595 -0.000249 +In 14.63937 11.71714 14.63937 -0.000595 -0.000249 -0.000595 +In 11.71714 14.63937 14.63937 -0.000249 -0.000595 -0.000595 +In 17.5524 8.78501 8.78501 8.2e-5 -0.000583 -0.000583 +In 14.65078 14.65078 5.85176 -0.000796 -0.000796 0.000801 +In 14.65078 5.85176 14.65078 -0.000796 0.000801 -0.000796 +In 8.78501 17.5524 8.78501 -0.000583 8.2e-5 -0.000583 +In 8.78501 8.78501 17.5524 -0.000583 -0.000583 8.2e-5 +In 5.85176 14.65078 14.65078 0.000801 -0.000796 -0.000796 +In 14.64456 11.71613 2.92767 0.001071 0.000254 -0.000146 +In 11.71613 14.64456 2.92767 0.000254 0.001071 -0.000146 +In 14.64456 2.92767 11.71613 0.001071 -0.000146 0.000254 +In 11.71613 2.92767 14.64456 0.000254 -0.000146 0.001071 +In 2.92767 14.64456 11.71613 -0.000146 0.001071 0.000254 +In 14.62656 5.85279 2.93099 -0.00112 0.000983 0.000618 +In 2.92767 11.71613 14.64456 -0.000146 0.000254 0.001071 +In 14.62656 2.93099 5.85279 -0.00112 0.000618 0.000983 +In 5.85279 14.62656 2.93099 0.000983 -0.00112 0.000618 +In 2.93099 14.62656 5.85279 0.000618 -0.00112 0.000983 +In 5.85279 2.93099 14.62656 0.000983 0.000618 -0.00112 +In 2.93099 5.85279 14.62656 0.000618 0.000983 -0.00112 +In 11.7107 2.9192 2.9192 -0.001704 0.001335 0.001335 +In 2.9192 11.7107 2.9192 0.001335 -0.001704 0.001335 +In 2.9192 2.9192 11.7107 0.001335 0.001335 -0.001704 +In 5.84451 2.94911 2.94911 0.001663 -0.000342 -0.000342 +In 2.94911 5.84451 2.94911 -0.000342 0.001663 -0.000342 +In 2.94911 2.94911 5.84451 -0.000342 -0.000342 0.001663 +In 17.5568 11.71578 11.71578 -0.000514 -0.000962 -0.000962 +In 11.71578 17.5568 11.71578 -0.000962 -0.000514 -0.000962 +In 11.71578 11.71578 17.5568 -0.000962 -0.000962 -0.000514 +In 17.55256 11.71417 5.85134 0.001928 -0.001472 3.9e-5 +In 17.55256 5.85134 11.71417 0.001928 3.9e-5 -0.001472 +In 11.71417 17.55256 5.85134 -0.001472 0.001928 3.9e-5 +In 11.71417 5.85134 17.55256 -0.001472 3.9e-5 0.001928 +In 5.85134 17.55256 11.71417 3.9e-5 0.001928 -0.001472 +In 17.54859 5.8516 5.8516 0.001589 0.000518 0.000518 +In 5.85134 11.71417 17.55256 3.9e-5 -0.001472 0.001928 +In 5.8516 17.54859 5.8516 0.000518 0.001589 0.000518 +In 5.8516 5.8516 17.54859 0.000518 0.000518 0.001589 +In 17.55348 14.65031 8.78163 0.001158 -0.001106 -0.001305 +In 14.65031 17.55348 8.78163 -0.001106 0.001158 -0.001305 +In 17.55348 8.78163 14.65031 0.001158 -0.001305 -0.001106 +In 14.65031 8.78163 17.55348 -0.001106 -0.001305 0.001158 +In 8.78163 17.55348 14.65031 -0.001305 0.001158 -0.001106 +In 8.78163 14.65031 17.55348 -0.001305 -0.001106 0.001158 +In 17.55185 8.78175 2.91483 0.001409 0.000316 0.002481 +In 17.55185 2.91483 8.78175 0.001409 0.002481 0.000316 +In 8.78175 17.55185 2.91483 0.000316 0.001409 0.002481 +In 2.91483 17.55185 8.78175 0.002481 0.001409 0.000316 +In 8.78175 2.91483 17.55185 0.000316 0.002481 0.001409 +In 2.91483 8.78175 17.55185 0.002481 0.000316 0.001409 +In 0.00563 14.64154 14.64154 -0.000795 0.00077 0.00077 +In 14.64154 0.00563 14.64154 0.00077 -0.000795 0.00077 +In 14.64154 14.64154 0.00563 0.00077 0.00077 -0.000795 +In 0.00662 14.64232 2.92983 0.000338 -0.000626 -1.0e-6 +In 14.64232 0.00662 2.92983 -0.000626 0.000338 -1.0e-6 +In 0.00662 2.92983 14.64232 0.000338 -1.0e-6 -0.000626 +In 14.64232 2.92983 0.00662 -0.000626 -1.0e-6 0.000338 +In 2.92983 0.00662 14.64232 -1.0e-6 0.000338 -0.000626 +In 2.92983 14.64232 0.00662 -1.0e-6 -0.000626 0.000338 +In 0.00582 2.93013 2.93013 -0.000708 0.000492 0.000492 +In 2.93013 0.00582 2.93013 0.000492 -0.000708 0.000492 +In 2.93013 2.93013 0.00582 0.000492 0.000492 -0.000708 +In 0.00239 0.00239 11.71554 0.000564 0.000564 0.000561 +In 0.00239 11.71554 0.00239 0.000564 0.000561 0.000564 +In 11.71554 0.00239 0.00239 0.000561 0.000564 0.000564 +In 0.01388 0.01388 5.85359 -0.0005 -0.0005 -0.000203 +In 0.01388 5.85359 0.01388 -0.0005 -0.000203 -0.0005 +In 5.85359 0.01388 0.01388 -0.000203 -0.0005 -0.0005 +In 0.00465 0.00465 0.00465 0.000262 0.000262 0.000262 +P 8.11053 8.11053 8.11053 -0.023985 -0.023985 -0.023985 +P 10.24799 10.24799 10.24799 -0.002717 -0.002717 -0.002717 +P 10.21363 7.37912 7.37912 -0.017063 0.001663 0.001663 +P 7.37912 10.21363 7.37912 0.001663 -0.017063 0.001663 +P 7.37912 7.37912 10.21363 0.001663 0.001663 -0.017063 +P 13.1942 10.25944 7.3224 -0.002136 -0.000646 -0.001881 +P 13.1942 7.3224 10.25944 -0.002136 -0.001881 -0.000646 +P 10.25944 13.1942 7.3224 -0.000646 -0.002136 -0.001881 +P 10.25944 7.3224 13.1942 -0.000646 -0.001881 -0.002136 +P 7.3224 13.1942 10.25944 -0.001881 -0.002136 -0.000646 +P 7.3224 10.25944 13.1942 -0.001881 -0.000646 -0.002136 +P 10.34207 10.34207 4.29215 -0.013497 -0.013497 0.013882 +P 10.34207 4.29215 10.34207 -0.013497 0.013882 -0.013497 +P 4.29215 10.34207 10.34207 0.013882 -0.013497 -0.013497 +P 7.30661 7.30661 4.30669 0.005987 0.005987 0.008558 +P 7.30661 4.30669 7.30661 0.005987 0.008558 0.005987 +P 4.30669 7.30661 7.30661 0.008558 0.005987 0.005987 +P 13.17707 13.17707 10.25502 -0.000288 -0.000288 -0.001628 +P 13.17707 10.25502 13.17707 -0.000288 -0.001628 -0.000288 +P 10.25502 13.17707 13.17707 -0.001628 -0.000288 -0.000288 +P 13.15786 7.31949 4.40206 -0.000891 -0.001228 0.000119 +P 13.15786 4.40206 7.31949 -0.000891 0.000119 -0.001228 +P 7.31949 13.15786 4.40206 -0.001228 -0.000891 0.000119 +P 4.40206 13.15786 7.31949 0.000119 -0.000891 -0.001228 +P 7.31949 4.40206 13.15786 -0.001228 0.000119 -0.000891 +P 4.40206 7.31949 13.15786 0.000119 -0.001228 -0.000891 +P 10.22323 4.37433 4.37433 0.002986 0.002507 0.002507 +P 4.37433 10.22323 4.37433 0.002507 0.002986 0.002507 +P 4.37433 4.37433 10.22323 0.002507 0.002507 0.002986 +P 16.10002 10.25129 10.25129 -0.000253 -0.000635 -0.000635 +P 10.25129 16.10002 10.25129 -0.000635 -0.000253 -0.000635 +P 10.25129 10.25129 16.10002 -0.000635 -0.000635 -0.000253 +P 16.09481 7.31894 7.31894 -0.000142 -7.9e-5 -7.9e-5 +P 13.18949 13.18949 4.38772 0.000892 0.000892 -0.00098 +P 13.18949 4.38772 13.18949 0.000892 -0.00098 0.000892 +P 7.31894 16.09481 7.31894 -7.9e-5 -0.000142 -7.9e-5 +P 7.31894 7.31894 16.09481 -7.9e-5 -7.9e-5 -0.000142 +P 4.38772 13.18949 13.18949 -0.00098 0.000892 0.000892 +P 10.25095 7.31899 1.4509 0.000313 0.001309 -0.001302 +P 7.31899 10.25095 1.4509 0.001309 0.000313 -0.001302 +P 10.25095 1.4509 7.31899 0.000313 -0.001302 0.001309 +P 7.31899 1.4509 10.25095 0.001309 -0.001302 0.000313 +P 1.4509 10.25095 7.31899 -0.001302 0.000313 0.001309 +P 1.4509 7.31899 10.25095 -0.001302 0.001309 0.000313 +P 4.44662 4.44662 4.44662 -0.005686 -0.005686 -0.005686 +P 16.10193 13.18189 7.31783 -0.00072 -0.00162 -0.00022 +P 13.18189 16.10193 7.31783 -0.00162 -0.00072 -0.00022 +P 16.10193 7.31783 13.18189 -0.00072 -0.00022 -0.00162 +P 13.18189 7.31783 16.10193 -0.00162 -0.00022 -0.00072 +P 7.31783 16.10193 13.18189 -0.00022 -0.00072 -0.00162 +P 7.31783 13.18189 16.10193 -0.00022 -0.00162 -0.00072 +P 16.09805 10.24372 4.38805 -0.001104 8.7e-5 0.000831 +P 16.09805 4.38805 10.24372 -0.001104 0.000831 8.7e-5 +P 10.24372 16.09805 4.38805 8.7e-5 -0.001104 0.000831 +P 10.24372 4.38805 16.09805 8.7e-5 0.000831 -0.001104 +P 4.38805 16.09805 10.24372 0.000831 -0.001104 8.7e-5 +P 4.38805 10.24372 16.09805 0.000831 8.7e-5 -0.001104 +P 13.19799 10.25814 1.44375 -0.00152 -8.5e-5 0.002152 +P 10.25814 13.19799 1.44375 -8.5e-5 -0.00152 0.002152 +P 13.19799 1.44375 10.25814 -0.00152 0.002152 -8.5e-5 +P 10.25814 1.44375 13.19799 -8.5e-5 0.002152 -0.00152 +P 1.44375 13.19799 10.25814 0.002152 -0.00152 -8.5e-5 +P 1.44375 10.25814 13.19799 0.002152 -8.5e-5 -0.00152 +P 7.30577 4.37264 1.44196 -0.000185 0.001991 0.002274 +P 7.30577 1.44196 4.37264 -0.000185 0.002274 0.001991 +P 4.37264 7.30577 1.44196 0.001991 -0.000185 0.002274 +P 4.37264 1.44196 7.30577 0.001991 0.002274 -0.000185 +P 1.44196 7.30577 4.37264 0.002274 -0.000185 0.001991 +P 1.44196 4.37264 7.30577 0.002274 0.001991 -0.000185 +P 16.10195 13.18001 13.18001 0.000502 -0.000202 -0.000202 +P 13.18001 16.10195 13.18001 -0.000202 0.000502 -0.000202 +P 13.18001 13.18001 16.10195 -0.000202 -0.000202 0.000502 +P 16.09032 4.38878 4.38878 0.000109 0.000284 0.000284 +P 4.38878 16.09032 4.38878 0.000284 0.000109 0.000284 +P 4.38878 4.38878 16.09032 0.000284 0.000284 0.000109 +P 13.16884 4.39108 1.46362 0.000117 -0.000117 -2.2e-5 +P 13.16884 1.46362 4.39108 0.000117 -2.2e-5 -0.000117 +P 4.39108 13.16884 1.46362 -0.000117 0.000117 -2.2e-5 +P 1.46362 13.16884 4.39108 -2.2e-5 0.000117 -0.000117 +P 4.39108 1.46362 13.16884 -0.000117 -2.2e-5 0.000117 +P 1.46362 4.39108 13.16884 -2.2e-5 -0.000117 0.000117 +P 16.1011 16.1011 10.25443 0.000233 0.000233 -0.000575 +P 16.1011 10.25443 16.1011 0.000233 -0.000575 0.000233 +P 10.25443 16.1011 16.1011 -0.000575 0.000233 0.000233 +P 16.09228 7.3128 1.46394 0.000401 -0.000655 0.000871 +P 16.09228 1.46394 7.3128 0.000401 0.000871 -0.000655 +P 7.3128 16.09228 1.46394 -0.000655 0.000401 0.000871 +P 1.46394 16.09228 7.3128 0.000871 0.000401 -0.000655 +P 7.3128 1.46394 16.09228 -0.000655 0.000871 0.000401 +P 1.46394 7.3128 16.09228 0.000871 -0.000655 0.000401 +P 10.24341 1.45969 1.45969 -0.000468 -0.000185 -0.000185 +P 1.45969 10.24341 1.45969 -0.000185 -0.000468 -0.000185 +P 1.45969 1.45969 10.24341 -0.000185 -0.000185 -0.000468 +P 16.11229 16.11229 4.39116 -0.000568 -0.000568 0.000287 +P 16.11229 4.39116 16.11229 -0.000568 0.000287 -0.000568 +P 16.10574 13.17942 1.46723 -0.000242 0.000821 -9.1e-5 +P 13.17942 16.10574 1.46723 0.000821 -0.000242 -9.1e-5 +P 4.39116 16.11229 16.11229 0.000287 -0.000568 -0.000568 +P 16.10574 1.46723 13.17942 -0.000242 -9.1e-5 0.000821 +P 13.17942 1.46723 16.10574 0.000821 -9.1e-5 -0.000242 +P 1.46723 16.10574 13.17942 -9.1e-5 -0.000242 0.000821 +P 1.46723 13.17942 16.10574 -9.1e-5 0.000821 -0.000242 +P 4.39371 1.47866 1.47866 0.000916 0.000918 0.000918 +P 1.47866 4.39371 1.47866 0.000918 0.000916 0.000918 +P 1.47866 1.47866 4.39371 0.000918 0.000918 0.000916 +P 16.10353 16.10353 16.10353 0.000516 0.000516 0.000516 +P 16.10469 1.46831 1.46831 0.000737 0.0002 0.0002 +P 1.46831 16.10469 1.46831 0.0002 0.000737 0.0002 +P 1.46831 1.46831 16.10469 0.0002 0.0002 0.000737 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20950324 stress="-6.04439 0.10957 0.10957 0.10957 -6.04439 0.10957 0.10957 0.10957 -6.04439" pbc="T T T" +In 11.7538 8.80843 8.80843 -0.006561 -0.005459 -0.005459 +In 8.80843 11.7538 8.80843 -0.005459 -0.006561 -0.005459 +In 8.80843 8.80843 11.7538 -0.005459 -0.005459 -0.006561 +In 8.83549 8.83549 5.56722 0.008414 0.008414 0.001086 +In 8.83549 5.56722 8.83549 0.008414 0.001086 0.008414 +In 5.56722 8.83549 8.83549 0.001086 0.008414 0.008414 +In 11.71022 11.71022 11.71022 -0.000333 -0.000333 -0.000333 +In 11.74582 11.74582 5.87881 -0.000595 -0.000595 -0.008541 +In 11.74582 5.87881 11.74582 -0.000595 -0.008541 -0.000595 +In 5.87881 11.74582 11.74582 -0.008541 -0.000595 -0.000595 +In 11.67504 5.8381 5.8381 -0.004643 0.003674 0.003674 +In 5.8381 11.67504 5.8381 0.003674 -0.004643 0.003674 +In 5.8381 5.8381 11.67504 0.003674 0.003674 -0.004643 +In 5.9343 5.9343 5.9343 -0.011939 -0.011939 -0.011939 +In 14.64721 11.72666 8.7909 0.001005 -0.000363 0.000233 +In 14.64721 8.7909 11.72666 0.001005 0.000233 -0.000363 +In 11.72666 14.64721 8.7909 -0.000363 0.001005 0.000233 +In 11.72666 8.7909 14.64721 -0.000363 0.000233 0.001005 +In 8.7909 14.64721 11.72666 0.000233 0.001005 -0.000363 +In 8.7909 11.72666 14.64721 0.000233 -0.000363 0.001005 +In 14.63753 8.78391 5.85318 -0.001006 -0.000606 -0.001857 +In 14.63753 5.85318 8.78391 -0.001006 -0.001857 -0.000606 +In 8.78391 14.63753 5.85318 -0.000606 -0.001006 -0.001857 +In 5.85318 14.63753 8.78391 -0.001857 -0.001006 -0.000606 +In 8.78391 5.85318 14.63753 -0.000606 -0.001857 -0.001006 +In 5.85318 8.78391 14.63753 -0.001857 -0.000606 -0.001006 +In 11.75216 8.77338 2.87926 -0.002861 0.001933 0.003155 +In 8.77338 11.75216 2.87926 0.001933 -0.002861 0.003155 +In 11.75216 2.87926 8.77338 -0.002861 0.003155 0.001933 +In 8.77338 2.87926 11.75216 0.001933 0.003155 -0.002861 +In 2.87926 11.75216 8.77338 0.003155 -0.002861 0.001933 +In 2.87926 8.77338 11.75216 0.003155 0.001933 -0.002861 +In 8.78571 5.82527 2.87497 -0.000832 0.004047 0.003873 +In 8.78571 2.87497 5.82527 -0.000832 0.003873 0.004047 +In 5.82527 8.78571 2.87497 0.004047 -0.000832 0.003873 +In 5.82527 2.87497 8.78571 0.004047 0.003873 -0.000832 +In 2.87497 8.78571 5.82527 0.003873 -0.000832 0.004047 +In 2.87497 5.82527 8.78571 0.003873 0.004047 -0.000832 +In 14.63927 14.63927 11.71712 0.000995 0.000995 -4.9e-5 +In 14.63927 11.71712 14.63927 0.000995 -4.9e-5 0.000995 +In 11.71712 14.63927 14.63927 -4.9e-5 0.000995 0.000995 +In 17.55241 8.78494 8.78494 -6.8e-5 0.000332 0.000332 +In 14.6507 14.6507 5.85189 -3.4e-5 -3.4e-5 -0.001131 +In 14.6507 5.85189 14.6507 -3.4e-5 -0.001131 -3.4e-5 +In 8.78494 17.55241 8.78494 0.000332 -6.8e-5 0.000332 +In 8.78494 8.78494 17.55241 0.000332 0.000332 -6.8e-5 +In 5.85189 14.6507 14.6507 -0.001131 -3.4e-5 -3.4e-5 +In 14.64462 11.71611 2.92771 0.000885 0.000899 -0.001121 +In 11.71611 14.64462 2.92771 0.000899 0.000885 -0.001121 +In 14.64462 2.92771 11.71611 0.000885 -0.001121 0.000899 +In 11.71611 2.92771 14.64462 0.000899 -0.001121 0.000885 +In 2.92771 14.64462 11.71611 -0.001121 0.000885 0.000899 +In 14.62637 5.85301 2.93108 0.001712 -0.002579 -0.000574 +In 2.92771 11.71611 14.64462 -0.001121 0.000899 0.000885 +In 14.62637 2.93108 5.85301 0.001712 -0.000574 -0.002579 +In 5.85301 14.62637 2.93108 -0.002579 0.001712 -0.000574 +In 2.93108 14.62637 5.85301 -0.000574 0.001712 -0.002579 +In 5.85301 2.93108 14.62637 -0.002579 -0.000574 0.001712 +In 2.93108 5.85301 14.62637 -0.000574 -0.002579 0.001712 +In 11.71058 2.91929 2.91929 -0.000745 0.000596 0.000596 +In 2.91929 11.71058 2.91929 0.000596 -0.000745 0.000596 +In 2.91929 2.91929 11.71058 0.000596 0.000596 -0.000745 +In 5.8447 2.94907 2.94907 -0.000656 0.000136 0.000136 +In 2.94907 5.8447 2.94907 0.000136 -0.000656 0.000136 +In 2.94907 2.94907 5.8447 0.000136 0.000136 -0.000656 +In 17.55672 11.71566 11.71566 0.000688 0.00049 0.00049 +In 11.71566 17.55672 11.71566 0.00049 0.000688 0.00049 +In 11.71566 11.71566 17.55672 0.00049 0.00049 0.000688 +In 17.55271 11.71403 5.85135 0.000729 4.9e-5 -0.000126 +In 17.55271 5.85135 11.71403 0.000729 -0.000126 4.9e-5 +In 11.71403 17.55271 5.85135 4.9e-5 0.000729 -0.000126 +In 11.71403 5.85135 17.55271 4.9e-5 -0.000126 0.000729 +In 5.85135 17.55271 11.71403 -0.000126 0.000729 4.9e-5 +In 17.54865 5.85173 5.85173 0.001726 -0.001422 -0.001422 +In 5.85135 11.71403 17.55271 -0.000126 4.9e-5 0.000729 +In 5.85173 17.54865 5.85173 -0.001422 0.001726 -0.001422 +In 5.85173 5.85173 17.54865 -0.001422 -0.001422 0.001726 +In 17.55349 14.6502 8.78147 0.00197 0.000101 0.000588 +In 14.6502 17.55349 8.78147 0.000101 0.00197 0.000588 +In 17.55349 8.78147 14.6502 0.00197 0.000588 0.000101 +In 14.6502 8.78147 17.55349 0.000101 0.000588 0.00197 +In 8.78147 17.55349 14.6502 0.000588 0.00197 0.000101 +In 8.78147 14.6502 17.55349 0.000588 0.000101 0.00197 +In 17.55192 8.7819 2.915 0.001199 -0.002321 0.001386 +In 17.55192 2.915 8.7819 0.001199 0.001386 -0.002321 +In 8.7819 17.55192 2.915 -0.002321 0.001199 0.001386 +In 2.915 17.55192 8.7819 0.001386 0.001199 -0.002321 +In 8.7819 2.915 17.55192 -0.002321 0.001386 0.001199 +In 2.915 8.7819 17.55192 0.001386 -0.002321 0.001199 +In 0.00557 14.64158 14.64158 -0.000393 0.000651 0.000651 +In 14.64158 0.00557 14.64158 0.000651 -0.000393 0.000651 +In 14.64158 14.64158 0.00557 0.000651 0.000651 -0.000393 +In 0.00666 14.64218 2.92985 -0.000217 0.001654 -0.000453 +In 14.64218 0.00666 2.92985 0.001654 -0.000217 -0.000453 +In 0.00666 2.92985 14.64218 -0.000217 -0.000453 0.001654 +In 14.64218 2.92985 0.00666 0.001654 -0.000453 -0.000217 +In 2.92985 0.00666 14.64218 -0.000453 -0.000217 0.001654 +In 2.92985 14.64218 0.00666 -0.000453 0.001654 -0.000217 +In 0.00563 2.93019 2.93019 0.002503 -0.000178 -0.000178 +In 2.93019 0.00563 2.93019 -0.000178 0.002503 -0.000178 +In 2.93019 2.93019 0.00563 -0.000178 -0.000178 0.002503 +In 0.00243 0.00243 11.71557 0.000243 0.000243 0.000629 +In 0.00243 11.71557 0.00243 0.000243 0.000629 0.000243 +In 11.71557 0.00243 0.00243 0.000629 0.000243 0.000243 +In 0.01379 0.01379 5.85372 0.000837 0.000837 -0.003069 +In 0.01379 5.85372 0.01379 0.000837 -0.003069 0.000837 +In 5.85372 0.01379 0.01379 -0.003069 0.000837 0.000837 +In 0.00464 0.00464 0.00464 0.000671 0.000671 0.000671 +P 8.10913 8.10913 8.10913 -0.016416 -0.016416 -0.016416 +P 10.24782 10.24782 10.24782 -0.001719 -0.001719 -0.001719 +P 10.21161 7.37902 7.37902 0.009651 0.005154 0.005154 +P 7.37902 10.21161 7.37902 0.005154 0.009651 0.005154 +P 7.37902 7.37902 10.21161 0.005154 0.005154 0.009651 +P 13.19407 10.25953 7.32245 -0.001485 -0.003151 -0.004488 +P 13.19407 7.32245 10.25953 -0.001485 -0.004488 -0.003151 +P 10.25953 13.19407 7.32245 -0.003151 -0.001485 -0.004488 +P 10.25953 7.32245 13.19407 -0.003151 -0.004488 -0.001485 +P 7.32245 13.19407 10.25953 -0.004488 -0.001485 -0.003151 +P 7.32245 10.25953 13.19407 -0.004488 -0.003151 -0.001485 +P 10.34199 10.34199 4.29224 -0.023813 -0.023813 0.024189 +P 10.34199 4.29224 10.34199 -0.023813 0.024189 -0.023813 +P 4.29224 10.34199 10.34199 0.024189 -0.023813 -0.023813 +P 7.30672 7.30672 4.30701 0.008918 0.008918 0.009503 +P 7.30672 4.30701 7.30672 0.008918 0.009503 0.008918 +P 4.30701 7.30672 7.30672 0.009503 0.008918 0.008918 +P 13.17709 13.17709 10.25498 -0.001084 -0.001084 -0.002273 +P 13.17709 10.25498 13.17709 -0.001084 -0.002273 -0.001084 +P 10.25498 13.17709 13.17709 -0.002273 -0.001084 -0.001084 +P 13.15784 7.31932 4.40195 -0.001284 0.001317 0.002472 +P 13.15784 4.40195 7.31932 -0.001284 0.002472 0.001317 +P 7.31932 13.15784 4.40195 0.001317 -0.001284 0.002472 +P 4.40195 13.15784 7.31932 0.002472 -0.001284 0.001317 +P 7.31932 4.40195 13.15784 0.001317 0.002472 -0.001284 +P 4.40195 7.31932 13.15784 0.002472 0.001317 -0.001284 +P 10.22317 4.37425 4.37425 0.006896 0.006263 0.006263 +P 4.37425 10.22317 4.37425 0.006263 0.006896 0.006263 +P 4.37425 4.37425 10.22317 0.006263 0.006263 0.006896 +P 16.10008 10.25134 10.25134 -0.001691 -0.002403 -0.002403 +P 10.25134 16.10008 10.25134 -0.002403 -0.001691 -0.002403 +P 10.25134 10.25134 16.10008 -0.002403 -0.002403 -0.001691 +P 16.09485 7.31891 7.31891 -0.001202 0.000281 0.000281 +P 13.18953 13.18953 4.38758 0.000951 0.000951 0.001069 +P 13.18953 4.38758 13.18953 0.000951 0.001069 0.000951 +P 7.31891 16.09485 7.31891 0.000281 -0.001202 0.000281 +P 7.31891 7.31891 16.09485 0.000281 0.000281 -0.001202 +P 4.38758 13.18953 13.18953 0.001069 0.000951 0.000951 +P 10.251 7.31907 1.45091 -0.0004 0.000799 -0.002656 +P 7.31907 10.251 1.45091 0.000799 -0.0004 -0.002656 +P 10.251 1.45091 7.31907 -0.0004 -0.002656 0.000799 +P 7.31907 1.45091 10.251 0.000799 -0.002656 -0.0004 +P 1.45091 10.251 7.31907 -0.002656 -0.0004 0.000799 +P 1.45091 7.31907 10.251 -0.002656 0.000799 -0.0004 +P 4.44645 4.44645 4.44645 -0.007341 -0.007341 -0.007341 +P 16.10195 13.18199 7.31782 -0.001775 -0.005205 -0.000224 +P 13.18199 16.10195 7.31782 -0.005205 -0.001775 -0.000224 +P 16.10195 7.31782 13.18199 -0.001775 -0.000224 -0.005205 +P 13.18199 7.31782 16.10195 -0.005205 -0.000224 -0.001775 +P 7.31782 16.10195 13.18199 -0.000224 -0.001775 -0.005205 +P 7.31782 13.18199 16.10195 -0.000224 -0.005205 -0.001775 +P 16.09802 10.24376 4.38799 -0.001417 -0.000621 0.002788 +P 16.09802 4.38799 10.24376 -0.001417 0.002788 -0.000621 +P 10.24376 16.09802 4.38799 -0.000621 -0.001417 0.002788 +P 10.24376 4.38799 16.09802 -0.000621 0.002788 -0.001417 +P 4.38799 16.09802 10.24376 0.002788 -0.001417 -0.000621 +P 4.38799 10.24376 16.09802 0.002788 -0.000621 -0.001417 +P 13.19798 10.25828 1.44382 -0.002759 -0.002984 0.002654 +P 10.25828 13.19798 1.44382 -0.002984 -0.002759 0.002654 +P 13.19798 1.44382 10.25828 -0.002759 0.002654 -0.002984 +P 10.25828 1.44382 13.19798 -0.002984 0.002654 -0.002759 +P 1.44382 13.19798 10.25828 0.002654 -0.002759 -0.002984 +P 1.44382 10.25828 13.19798 0.002654 -0.002984 -0.002759 +P 7.3056 4.37266 1.44211 0.003195 0.003303 0.001097 +P 7.3056 1.44211 4.37266 0.003195 0.001097 0.003303 +P 4.37266 7.3056 1.44211 0.003303 0.003195 0.001097 +P 4.37266 1.44211 7.3056 0.003303 0.001097 0.003195 +P 1.44211 7.3056 4.37266 0.001097 0.003195 0.003303 +P 1.44211 4.37266 7.3056 0.001097 0.003303 0.003195 +P 16.10201 13.18003 13.18003 -0.000252 -0.000849 -0.000849 +P 13.18003 16.10201 13.18003 -0.000849 -0.000252 -0.000849 +P 13.18003 13.18003 16.10201 -0.000849 -0.000849 -0.000252 +P 16.09049 4.38867 4.38867 -0.003409 0.002799 0.002799 +P 4.38867 16.09049 4.38867 0.002799 -0.003409 0.002799 +P 4.38867 4.38867 16.09049 0.002799 0.002799 -0.003409 +P 13.16893 4.39103 1.46353 -0.001606 0.000834 0.001729 +P 13.16893 1.46353 4.39103 -0.001606 0.001729 0.000834 +P 4.39103 13.16893 1.46353 0.000834 -0.001606 0.001729 +P 1.46353 13.16893 4.39103 0.001729 -0.001606 0.000834 +P 4.39103 1.46353 13.16893 0.000834 0.001729 -0.001606 +P 1.46353 4.39103 13.16893 0.001729 0.000834 -0.001606 +P 16.10114 16.10114 10.25444 -0.00055 -0.00055 -0.001256 +P 16.10114 10.25444 16.10114 -0.00055 -0.001256 -0.00055 +P 10.25444 16.10114 16.10114 -0.001256 -0.00055 -0.00055 +P 16.09231 7.31264 1.46389 8.0e-5 0.002005 0.002695 +P 16.09231 1.46389 7.31264 8.0e-5 0.002695 0.002005 +P 7.31264 16.09231 1.46389 0.002005 8.0e-5 0.002695 +P 1.46389 16.09231 7.31264 0.002695 8.0e-5 0.002005 +P 7.31264 1.46389 16.09231 0.002005 0.002695 8.0e-5 +P 1.46389 7.31264 16.09231 0.002695 0.002005 8.0e-5 +P 10.24334 1.45965 1.45965 0.0006 0.000452 0.000452 +P 1.45965 10.24334 1.45965 0.000452 0.0006 0.000452 +P 1.45965 1.45965 10.24334 0.000452 0.000452 0.0006 +P 16.1123 16.1123 4.39118 -0.00139 -0.00139 -2.2e-5 +P 16.1123 4.39118 16.1123 -0.00139 -2.2e-5 -0.00139 +P 16.10572 13.17949 1.46724 -0.000193 9.1e-5 -0.000279 +P 13.17949 16.10572 1.46724 9.1e-5 -0.000193 -0.000279 +P 4.39118 16.1123 16.1123 -2.2e-5 -0.00139 -0.00139 +P 16.10572 1.46724 13.17949 -0.000193 -0.000279 9.1e-5 +P 13.17949 1.46724 16.10572 9.1e-5 -0.000279 -0.000193 +P 1.46724 16.10572 13.17949 -0.000279 -0.000193 9.1e-5 +P 1.46724 13.17949 16.10572 -0.000279 9.1e-5 -0.000193 +P 4.39375 1.47879 1.47879 0.000982 -0.000953 -0.000953 +P 1.47879 4.39375 1.47879 -0.000953 0.000982 -0.000953 +P 1.47879 1.47879 4.39375 -0.000953 -0.000953 0.000982 +P 16.10356 16.10356 16.10356 0.000447 0.000447 0.000447 +P 16.10482 1.46833 1.46833 -0.001464 -0.000223 -0.000223 +P 1.46833 16.10482 1.46833 -0.000223 -0.001464 -0.000223 +P 1.46833 1.46833 16.10482 -0.000223 -0.000223 -0.001464 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20997725 stress="-6.04034 0.10629 0.10629 0.10629 -6.04034 0.10629 0.10629 0.10629 -6.04034" pbc="T T T" +In 11.75356 8.80807 8.80807 -0.005053 -0.001246 -0.001246 +In 8.80807 11.75356 8.80807 -0.001246 -0.005053 -0.001246 +In 8.80807 8.80807 11.75356 -0.001246 -0.001246 -0.005053 +In 8.8358 8.8358 5.56856 0.000691 0.000691 -0.002533 +In 8.8358 5.56856 8.8358 0.000691 -0.002533 0.000691 +In 5.56856 8.8358 8.8358 -0.002533 0.000691 0.000691 +In 11.71026 11.71026 11.71026 -0.002158 -0.002158 -0.002158 +In 11.74579 11.74579 5.87831 -0.00234 -0.00234 -0.00678 +In 11.74579 5.87831 11.74579 -0.00234 -0.00678 -0.00234 +In 5.87831 11.74579 11.74579 -0.00678 -0.00234 -0.00234 +In 11.67486 5.8385 5.8385 -0.003359 0.003055 0.003055 +In 5.8385 11.67486 5.8385 0.003055 -0.003359 0.003055 +In 5.8385 5.8385 11.67486 0.003055 0.003055 -0.003359 +In 5.93344 5.93344 5.93344 -0.007327 -0.007327 -0.007327 +In 14.6472 11.72657 8.7909 -0.00029 -0.001346 -0.000414 +In 14.6472 8.7909 11.72657 -0.00029 -0.000414 -0.001346 +In 11.72657 14.6472 8.7909 -0.001346 -0.00029 -0.000414 +In 11.72657 8.7909 14.6472 -0.001346 -0.000414 -0.00029 +In 8.7909 14.6472 11.72657 -0.000414 -0.00029 -0.001346 +In 8.7909 11.72657 14.6472 -0.000414 -0.001346 -0.00029 +In 14.63745 8.78383 5.85307 -0.000379 -0.000414 -0.000939 +In 14.63745 5.85307 8.78383 -0.000379 -0.000939 -0.000414 +In 8.78383 14.63745 5.85307 -0.000414 -0.000379 -0.000939 +In 5.85307 14.63745 8.78383 -0.000939 -0.000379 -0.000414 +In 8.78383 5.85307 14.63745 -0.000414 -0.000939 -0.000379 +In 5.85307 8.78383 14.63745 -0.000939 -0.000414 -0.000379 +In 11.75194 8.77339 2.87948 -0.00419 0.002513 0.004368 +In 8.77339 11.75194 2.87948 0.002513 -0.00419 0.004368 +In 11.75194 2.87948 8.77339 -0.00419 0.004368 0.002513 +In 8.77339 2.87948 11.75194 0.002513 0.004368 -0.00419 +In 2.87948 11.75194 8.77339 0.004368 -0.00419 0.002513 +In 2.87948 8.77339 11.75194 0.004368 0.002513 -0.00419 +In 8.78576 5.82555 2.87518 -0.000993 0.004278 0.005298 +In 8.78576 2.87518 5.82555 -0.000993 0.005298 0.004278 +In 5.82555 8.78576 2.87518 0.004278 -0.000993 0.005298 +In 5.82555 2.87518 8.78576 0.004278 0.005298 -0.000993 +In 2.87518 8.78576 5.82555 0.005298 -0.000993 0.004278 +In 2.87518 5.82555 8.78576 0.005298 0.004278 -0.000993 +In 14.63929 14.63929 11.71711 0.00042 0.00042 -0.000756 +In 14.63929 11.71711 14.63929 0.00042 -0.000756 0.00042 +In 11.71711 14.63929 14.63929 -0.000756 0.00042 0.00042 +In 17.55241 8.78493 8.78493 -0.000915 3.0e-6 3.0e-6 +In 14.65068 14.65068 5.85187 0.000124 0.000124 0.000786 +In 14.65068 5.85187 14.65068 0.000124 0.000786 0.000124 +In 8.78493 17.55241 8.78493 3.0e-6 -0.000915 3.0e-6 +In 8.78493 8.78493 17.55241 3.0e-6 3.0e-6 -0.000915 +In 5.85187 14.65068 14.65068 0.000786 0.000124 0.000124 +In 14.64468 11.71616 2.92766 0.00047 0.000147 -0.000777 +In 11.71616 14.64468 2.92766 0.000147 0.00047 -0.000777 +In 14.64468 2.92766 11.71616 0.00047 -0.000777 0.000147 +In 11.71616 2.92766 14.64468 0.000147 -0.000777 0.00047 +In 2.92766 14.64468 11.71616 -0.000777 0.00047 0.000147 +In 14.6264 5.85294 2.93108 0.00068 -0.001552 -0.000213 +In 2.92766 11.71616 14.64468 -0.000777 0.000147 0.00047 +In 14.6264 2.93108 5.85294 0.00068 -0.000213 -0.001552 +In 5.85294 14.6264 2.93108 -0.001552 0.00068 -0.000213 +In 2.93108 14.6264 5.85294 -0.000213 0.00068 -0.001552 +In 5.85294 2.93108 14.6264 -0.001552 -0.000213 0.00068 +In 2.93108 5.85294 14.6264 -0.000213 -0.001552 0.00068 +In 11.7105 2.91936 2.91936 -0.000732 0.000827 0.000827 +In 2.91936 11.7105 2.91936 0.000827 -0.000732 0.000827 +In 2.91936 2.91936 11.7105 0.000827 0.000827 -0.000732 +In 5.84472 2.94907 2.94907 0.001407 -0.001134 -0.001134 +In 2.94907 5.84472 2.94907 -0.001134 0.001407 -0.001134 +In 2.94907 2.94907 5.84472 -0.001134 -0.001134 0.001407 +In 17.55673 11.71565 11.71565 0.000723 -0.000154 -0.000154 +In 11.71565 17.55673 11.71565 -0.000154 0.000723 -0.000154 +In 11.71565 11.71565 17.55673 -0.000154 -0.000154 0.000723 +In 17.5528 11.71398 5.85135 -0.000158 0.000175 -0.000266 +In 17.5528 5.85135 11.71398 -0.000158 -0.000266 0.000175 +In 11.71398 17.5528 5.85135 0.000175 -0.000158 -0.000266 +In 11.71398 5.85135 17.5528 0.000175 -0.000266 -0.000158 +In 5.85135 17.5528 11.71398 -0.000266 -0.000158 0.000175 +In 17.54877 5.85168 5.85168 0.000744 -0.000513 -0.000513 +In 5.85135 11.71398 17.5528 -0.000266 0.000175 -0.000158 +In 5.85168 17.54877 5.85168 -0.000513 0.000744 -0.000513 +In 5.85168 5.85168 17.54877 -0.000513 -0.000513 0.000744 +In 17.55361 14.65017 8.78146 0.000835 -0.000642 -0.000138 +In 14.65017 17.55361 8.78146 -0.000642 0.000835 -0.000138 +In 17.55361 8.78146 14.65017 0.000835 -0.000138 -0.000642 +In 14.65017 8.78146 17.55361 -0.000642 -0.000138 0.000835 +In 8.78146 17.55361 14.65017 -0.000138 0.000835 -0.000642 +In 8.78146 14.65017 17.55361 -0.000138 -0.000642 0.000835 +In 17.55202 8.78181 2.91513 0.000616 -0.001016 0.001329 +In 17.55202 2.91513 8.78181 0.000616 0.001329 -0.001016 +In 8.78181 17.55202 2.91513 -0.001016 0.000616 0.001329 +In 2.91513 17.55202 8.78181 0.001329 0.000616 -0.001016 +In 8.78181 2.91513 17.55202 -0.001016 0.001329 0.000616 +In 2.91513 8.78181 17.55202 0.001329 -0.001016 0.000616 +In 0.00553 14.64162 14.64162 -0.000474 0.00023 0.00023 +In 14.64162 0.00553 14.64162 0.00023 -0.000474 0.00023 +In 14.64162 14.64162 0.00553 0.00023 0.00023 -0.000474 +In 0.00666 14.64223 2.92983 2.1e-5 0.000956 0.000159 +In 14.64223 0.00666 2.92983 0.000956 2.1e-5 0.000159 +In 0.00666 2.92983 14.64223 2.1e-5 0.000159 0.000956 +In 14.64223 2.92983 0.00666 0.000956 0.000159 2.1e-5 +In 2.92983 0.00666 14.64223 0.000159 2.1e-5 0.000956 +In 2.92983 14.64223 0.00666 0.000159 0.000956 2.1e-5 +In 0.00572 2.93019 2.93019 0.001299 0.000462 0.000462 +In 2.93019 0.00572 2.93019 0.000462 0.001299 0.000462 +In 2.93019 2.93019 0.00572 0.000462 0.000462 0.001299 +In 0.00245 0.00245 11.71561 -5.7e-5 -5.7e-5 0.000143 +In 0.00245 11.71561 0.00245 -5.7e-5 0.000143 -5.7e-5 +In 11.71561 0.00245 0.00245 0.000143 -5.7e-5 -5.7e-5 +In 0.01382 0.01382 5.85358 0.000269 0.000269 -0.001312 +In 0.01382 5.85358 0.01382 0.000269 -0.001312 0.000269 +In 5.85358 0.01382 0.01382 -0.001312 0.000269 0.000269 +In 0.00468 0.00468 0.00468 0.000778 0.000778 0.000778 +P 8.10776 8.10776 8.10776 -0.009878 -0.009878 -0.009878 +P 10.24767 10.24767 10.24767 -0.000659 -0.000659 -0.000659 +P 10.21153 7.37928 7.37928 0.008449 0.002264 0.002264 +P 7.37928 10.21153 7.37928 0.002264 0.008449 0.002264 +P 7.37928 7.37928 10.21153 0.002264 0.002264 0.008449 +P 13.19395 10.25938 7.3222 -0.001745 -0.002086 -0.003206 +P 13.19395 7.3222 10.25938 -0.001745 -0.003206 -0.002086 +P 10.25938 13.19395 7.3222 -0.002086 -0.001745 -0.003206 +P 10.25938 7.3222 13.19395 -0.002086 -0.003206 -0.001745 +P 7.3222 13.19395 10.25938 -0.003206 -0.001745 -0.002086 +P 7.3222 10.25938 13.19395 -0.003206 -0.002086 -0.001745 +P 10.34061 10.34061 4.29365 -0.011055 -0.011055 0.012241 +P 10.34061 4.29365 10.34061 -0.011055 0.012241 -0.011055 +P 4.29365 10.34061 10.34061 0.012241 -0.011055 -0.011055 +P 7.30727 7.30727 4.30766 0.005702 0.005702 0.008683 +P 7.30727 4.30766 7.30727 0.005702 0.008683 0.005702 +P 4.30766 7.30727 7.30727 0.008683 0.005702 0.005702 +P 13.17704 13.17704 10.25484 -0.000487 -0.000487 -0.001186 +P 13.17704 10.25484 13.17704 -0.000487 -0.001186 -0.000487 +P 10.25484 13.17704 13.17704 -0.001186 -0.000487 -0.000487 +P 13.15777 7.31934 4.40206 -0.000985 0.000274 0.001145 +P 13.15777 4.40206 7.31934 -0.000985 0.001145 0.000274 +P 7.31934 13.15777 4.40206 0.000274 -0.000985 0.001145 +P 4.40206 13.15777 7.31934 0.001145 -0.000985 0.000274 +P 7.31934 4.40206 13.15777 0.000274 0.001145 -0.000985 +P 4.40206 7.31934 13.15777 0.001145 0.000274 -0.000985 +P 10.22354 4.37458 4.37458 0.003919 0.004534 0.004534 +P 4.37458 10.22354 4.37458 0.004534 0.003919 0.004534 +P 4.37458 4.37458 10.22354 0.004534 0.004534 0.003919 +P 16.1 10.25122 10.25122 -0.000885 -0.001168 -0.001168 +P 10.25122 16.1 10.25122 -0.001168 -0.000885 -0.001168 +P 10.25122 10.25122 16.1 -0.001168 -0.001168 -0.000885 +P 16.0948 7.31892 7.31892 -0.000623 -0.000331 -0.000331 +P 13.18959 13.18959 4.3876 0.000302 0.000302 -0.001022 +P 13.18959 4.3876 13.18959 0.000302 -0.001022 0.000302 +P 7.31892 16.0948 7.31892 -0.000331 -0.000623 -0.000331 +P 7.31892 7.31892 16.0948 -0.000331 -0.000331 -0.000623 +P 4.3876 13.18959 13.18959 -0.001022 0.000302 0.000302 +P 10.25099 7.31914 1.45076 -0.000242 0.000511 -0.001298 +P 7.31914 10.25099 1.45076 0.000511 -0.000242 -0.001298 +P 10.25099 1.45076 7.31914 -0.000242 -0.001298 0.000511 +P 7.31914 1.45076 10.25099 0.000511 -0.001298 -0.000242 +P 1.45076 10.25099 7.31914 -0.001298 -0.000242 0.000511 +P 1.45076 7.31914 10.25099 -0.001298 0.000511 -0.000242 +P 4.44598 4.44598 4.44598 -0.006659 -0.006659 -0.006659 +P 16.10186 13.18173 7.31781 -0.000615 -0.002623 -0.000178 +P 13.18173 16.10186 7.31781 -0.002623 -0.000615 -0.000178 +P 16.10186 7.31781 13.18173 -0.000615 -0.000178 -0.002623 +P 13.18173 7.31781 16.10186 -0.002623 -0.000178 -0.000615 +P 7.31781 16.10186 13.18173 -0.000178 -0.000615 -0.002623 +P 7.31781 13.18173 16.10186 -0.000178 -0.002623 -0.000615 +P 16.09793 10.24374 4.38813 -0.000243 -0.000448 0.001184 +P 16.09793 4.38813 10.24374 -0.000243 0.001184 -0.000448 +P 10.24374 16.09793 4.38813 -0.000448 -0.000243 0.001184 +P 10.24374 4.38813 16.09793 -0.000448 0.001184 -0.000243 +P 4.38813 16.09793 10.24374 0.001184 -0.000243 -0.000448 +P 4.38813 10.24374 16.09793 0.001184 -0.000448 -0.000243 +P 13.19782 10.25815 1.44399 -0.002885 -0.001553 0.002932 +P 10.25815 13.19782 1.44399 -0.001553 -0.002885 0.002932 +P 13.19782 1.44399 10.25815 -0.002885 0.002932 -0.001553 +P 10.25815 1.44399 13.19782 -0.001553 0.002932 -0.002885 +P 1.44399 13.19782 10.25815 0.002932 -0.002885 -0.001553 +P 1.44399 10.25815 13.19782 0.002932 -0.001553 -0.002885 +P 7.30573 4.37286 1.44222 0.002301 0.002812 0.002277 +P 7.30573 1.44222 4.37286 0.002301 0.002277 0.002812 +P 4.37286 7.30573 1.44222 0.002812 0.002301 0.002277 +P 4.37286 1.44222 7.30573 0.002812 0.002277 0.002301 +P 1.44222 7.30573 4.37286 0.002277 0.002301 0.002812 +P 1.44222 4.37286 7.30573 0.002277 0.002812 0.002301 +P 16.10201 13.17999 13.17999 -0.000117 -0.000351 -0.000351 +P 13.17999 16.10201 13.17999 -0.000351 -0.000117 -0.000351 +P 13.17999 13.17999 16.10201 -0.000351 -0.000351 -0.000117 +P 16.09035 4.38879 4.38879 -0.001074 0.001362 0.001362 +P 4.38879 16.09035 4.38879 0.001362 -0.001074 0.001362 +P 4.38879 4.38879 16.09035 0.001362 0.001362 -0.001074 +P 13.16886 4.39106 1.46361 -0.000804 8.0e-5 0.000919 +P 13.16886 1.46361 4.39106 -0.000804 0.000919 8.0e-5 +P 4.39106 13.16886 1.46361 8.0e-5 -0.000804 0.000919 +P 1.46361 13.16886 4.39106 0.000919 -0.000804 8.0e-5 +P 4.39106 1.46361 13.16886 8.0e-5 0.000919 -0.000804 +P 1.46361 4.39106 13.16886 0.000919 8.0e-5 -0.000804 +P 16.10113 16.10113 10.25437 -2.9e-5 -2.9e-5 -0.000852 +P 16.10113 10.25437 16.10113 -2.9e-5 -0.000852 -2.9e-5 +P 10.25437 16.10113 16.10113 -0.000852 -2.9e-5 -2.9e-5 +P 16.09233 7.31271 1.46403 0.000598 0.000826 0.001686 +P 16.09233 1.46403 7.31271 0.000598 0.001686 0.000826 +P 7.31271 16.09233 1.46403 0.000826 0.000598 0.001686 +P 1.46403 16.09233 7.31271 0.001686 0.000598 0.000826 +P 7.31271 1.46403 16.09233 0.000826 0.001686 0.000598 +P 1.46403 7.31271 16.09233 0.001686 0.000826 0.000598 +P 10.24335 1.45967 1.45967 1.0e-6 0.000697 0.000697 +P 1.45967 10.24335 1.45967 0.000697 1.0e-6 0.000697 +P 1.45967 1.45967 10.24335 0.000697 0.000697 1.0e-6 +P 16.11223 16.11223 4.39119 -0.000857 -0.000857 -0.000138 +P 16.11223 4.39119 16.11223 -0.000857 -0.000138 -0.000857 +P 16.10571 13.17952 1.46722 0.000172 0.000305 -0.000483 +P 13.17952 16.10571 1.46722 0.000305 0.000172 -0.000483 +P 4.39119 16.11223 16.11223 -0.000138 -0.000857 -0.000857 +P 16.10571 1.46722 13.17952 0.000172 -0.000483 0.000305 +P 13.17952 1.46722 16.10571 0.000305 -0.000483 0.000172 +P 1.46722 16.10571 13.17952 -0.000483 0.000172 0.000305 +P 1.46722 13.17952 16.10571 -0.000483 0.000305 0.000172 +P 4.39382 1.47878 1.47878 0.00027 -0.000522 -0.000522 +P 1.47878 4.39382 1.47878 -0.000522 0.00027 -0.000522 +P 1.47878 1.47878 4.39382 -0.000522 -0.000522 0.00027 +P 16.10359 16.10359 16.10359 0.000516 0.000516 0.000516 +P 16.10478 1.46833 1.46833 -0.000492 7.2e-5 7.2e-5 +P 1.46833 16.10478 1.46833 7.2e-5 -0.000492 7.2e-5 +P 1.46833 1.46833 16.10478 7.2e-5 7.2e-5 -0.000492 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21006854 stress="-6.0322 0.09954 0.09954 0.09954 -6.0322 0.09954 0.09954 0.09954 -6.0322" pbc="T T T" +In 11.75303 8.8073 8.8073 0.000523 0.008339 0.008339 +In 8.8073 11.75303 8.8073 0.008339 0.000523 0.008339 +In 8.8073 8.8073 11.75303 0.008339 0.008339 0.000523 +In 8.83648 8.83648 5.57142 -0.016878 -0.016878 -0.007531 +In 8.83648 5.57142 8.83648 -0.016878 -0.007531 -0.016878 +In 5.57142 8.83648 8.83648 -0.007531 -0.016878 -0.016878 +In 11.71034 11.71034 11.71034 -0.005391 -0.005391 -0.005391 +In 11.74573 11.74573 5.87724 -0.00602 -0.00602 -0.002632 +In 11.74573 5.87724 11.74573 -0.00602 -0.002632 -0.00602 +In 5.87724 11.74573 11.74573 -0.002632 -0.00602 -0.00602 +In 11.67448 5.83935 5.83935 8.6e-5 0.00264 0.00264 +In 5.83935 11.67448 5.83935 0.00264 8.6e-5 0.00264 +In 5.83935 5.83935 11.67448 0.00264 0.00264 8.6e-5 +In 5.9316 5.9316 5.9316 0.001169 0.001169 0.001169 +In 14.64718 11.72637 8.79088 -0.003719 -0.004099 -0.001985 +In 14.64718 8.79088 11.72637 -0.003719 -0.001985 -0.004099 +In 11.72637 14.64718 8.79088 -0.004099 -0.003719 -0.001985 +In 11.72637 8.79088 14.64718 -0.004099 -0.001985 -0.003719 +In 8.79088 14.64718 11.72637 -0.001985 -0.003719 -0.004099 +In 8.79088 11.72637 14.64718 -0.001985 -0.004099 -0.003719 +In 14.63727 8.78365 5.85284 0.000595 -0.000596 0.001097 +In 14.63727 5.85284 8.78365 0.000595 0.001097 -0.000596 +In 8.78365 14.63727 5.85284 -0.000596 0.000595 0.001097 +In 5.85284 14.63727 8.78365 0.001097 0.000595 -0.000596 +In 8.78365 5.85284 14.63727 -0.000596 0.001097 0.000595 +In 5.85284 8.78365 14.63727 0.001097 -0.000596 0.000595 +In 11.75146 8.77341 2.87996 -0.00747 0.002911 0.007225 +In 8.77341 11.75146 2.87996 0.002911 -0.00747 0.007225 +In 11.75146 2.87996 8.77341 -0.00747 0.007225 0.002911 +In 8.77341 2.87996 11.75146 0.002911 0.007225 -0.00747 +In 2.87996 11.75146 8.77341 0.007225 -0.00747 0.002911 +In 2.87996 8.77341 11.75146 0.007225 0.002911 -0.00747 +In 8.78585 5.82614 2.87563 -0.000165 0.00523 0.008206 +In 8.78585 2.87563 5.82614 -0.000165 0.008206 0.00523 +In 5.82614 8.78585 2.87563 0.00523 -0.000165 0.008206 +In 5.82614 2.87563 8.78585 0.00523 0.008206 -0.000165 +In 2.87563 8.78585 5.82614 0.008206 -0.000165 0.00523 +In 2.87563 5.82614 8.78585 0.008206 0.00523 -0.000165 +In 14.63935 14.63935 11.71709 -0.001182 -0.001182 -0.00235 +In 14.63935 11.71709 14.63935 -0.001182 -0.00235 -0.001182 +In 11.71709 14.63935 14.63935 -0.00235 -0.001182 -0.001182 +In 17.55241 8.78492 8.78492 -0.00265 -0.001051 -0.001051 +In 14.65062 14.65062 5.85182 0.000212 0.000212 0.005291 +In 14.65062 5.85182 14.65062 0.000212 0.005291 0.000212 +In 8.78492 17.55241 8.78492 -0.001051 -0.00265 -0.001051 +In 8.78492 8.78492 17.55241 -0.001051 -0.001051 -0.00265 +In 5.85182 14.65062 14.65062 0.005291 0.000212 0.000212 +In 14.64483 11.71625 2.92755 -0.000396 -0.001699 0.000281 +In 11.71625 14.64483 2.92755 -0.001699 -0.000396 0.000281 +In 14.64483 2.92755 11.71625 -0.000396 0.000281 -0.001699 +In 11.71625 2.92755 14.64483 -0.001699 0.000281 -0.000396 +In 2.92755 14.64483 11.71625 0.000281 -0.000396 -0.001699 +In 14.62648 5.85277 2.93107 -0.002169 0.001447 0.000842 +In 2.92755 11.71625 14.64483 0.000281 -0.001699 -0.000396 +In 14.62648 2.93107 5.85277 -0.002169 0.000842 0.001447 +In 5.85277 14.62648 2.93107 0.001447 -0.002169 0.000842 +In 2.93107 14.62648 5.85277 0.000842 -0.002169 0.001447 +In 5.85277 2.93107 14.62648 0.001447 0.000842 -0.002169 +In 2.93107 5.85277 14.62648 0.000842 0.001447 -0.002169 +In 11.71032 2.91949 2.91949 -0.001241 0.001757 0.001757 +In 2.91949 11.71032 2.91949 0.001757 -0.001241 0.001757 +In 2.91949 2.91949 11.71032 0.001757 0.001757 -0.001241 +In 5.84477 2.94906 2.94906 0.006509 -0.00388 -0.00388 +In 2.94906 5.84477 2.94906 -0.00388 0.006509 -0.00388 +In 2.94906 2.94906 5.84477 -0.00388 -0.00388 0.006509 +In 17.55676 11.71563 11.71563 0.000497 -0.00198 -0.00198 +In 11.71563 17.55676 11.71563 -0.00198 0.000497 -0.00198 +In 11.71563 11.71563 17.55676 -0.00198 -0.00198 0.000497 +In 17.55299 11.71389 5.85134 -0.001512 -6.0e-5 -0.000504 +In 17.55299 5.85134 11.71389 -0.001512 -0.000504 -6.0e-5 +In 11.71389 17.55299 5.85134 -6.0e-5 -0.001512 -0.000504 +In 11.71389 5.85134 17.55299 -6.0e-5 -0.000504 -0.001512 +In 5.85134 17.55299 11.71389 -0.000504 -0.001512 -6.0e-5 +In 17.54903 5.8516 5.8516 -0.001433 0.001899 0.001899 +In 5.85134 11.71389 17.55299 -0.000504 -6.0e-5 -0.001512 +In 5.8516 17.54903 5.8516 0.001899 -0.001433 0.001899 +In 5.8516 5.8516 17.54903 0.001899 0.001899 -0.001433 +In 17.55386 14.6501 8.78142 -0.001304 -0.002678 -0.002315 +In 14.6501 17.55386 8.78142 -0.002678 -0.001304 -0.002315 +In 17.55386 8.78142 14.6501 -0.001304 -0.002315 -0.002678 +In 14.6501 8.78142 17.55386 -0.002678 -0.002315 -0.001304 +In 8.78142 17.55386 14.6501 -0.002315 -0.001304 -0.002678 +In 8.78142 14.6501 17.55386 -0.002315 -0.002678 -0.001304 +In 17.55221 8.78163 2.91541 -0.000459 0.002227 0.001643 +In 17.55221 2.91541 8.78163 -0.000459 0.001643 0.002227 +In 8.78163 17.55221 2.91541 0.002227 -0.000459 0.001643 +In 2.91541 17.55221 8.78163 0.001643 -0.000459 0.002227 +In 8.78163 2.91541 17.55221 0.002227 0.001643 -0.000459 +In 2.91541 8.78163 17.55221 0.001643 0.002227 -0.000459 +In 0.00545 14.64173 14.64173 -0.000485 -0.001124 -0.001124 +In 14.64173 0.00545 14.64173 -0.001124 -0.000485 -0.001124 +In 14.64173 14.64173 0.00545 -0.001124 -0.001124 -0.000485 +In 0.00666 14.64234 2.92979 0.00061 -0.001445 0.00172 +In 14.64234 0.00666 2.92979 -0.001445 0.00061 0.00172 +In 0.00666 2.92979 14.64234 0.00061 0.00172 -0.001445 +In 14.64234 2.92979 0.00666 -0.001445 0.00172 0.00061 +In 2.92979 0.00666 14.64234 0.00172 0.00061 -0.001445 +In 2.92979 14.64234 0.00666 0.00172 -0.001445 0.00061 +In 0.0059 2.9302 2.9302 -0.00194 0.001986 0.001986 +In 2.9302 0.0059 2.9302 0.001986 -0.00194 0.001986 +In 2.9302 2.9302 0.0059 0.001986 0.001986 -0.00194 +In 0.00251 0.00251 11.7157 -0.00066 -0.00066 -0.001083 +In 0.00251 11.7157 0.00251 -0.00066 -0.001083 -0.00066 +In 11.7157 0.00251 0.00251 -0.001083 -0.00066 -0.00066 +In 0.01386 0.01386 5.85329 -0.001269 -0.001269 0.00308 +In 0.01386 5.85329 0.01386 -0.001269 0.00308 -0.001269 +In 5.85329 0.01386 0.01386 0.00308 -0.001269 -0.001269 +In 0.00476 0.00476 0.00476 0.000645 0.000645 0.000645 +P 8.10483 8.10483 8.10483 0.00407 0.00407 0.00407 +P 10.24735 10.24735 10.24735 0.001511 0.001511 0.001511 +P 10.21137 7.37984 7.37984 0.006017 -0.003937 -0.003937 +P 7.37984 10.21137 7.37984 -0.003937 0.006017 -0.003937 +P 7.37984 7.37984 10.21137 -0.003937 -0.003937 0.006017 +P 13.19369 10.25906 7.32169 -0.002398 0.000103 -0.000613 +P 13.19369 7.32169 10.25906 -0.002398 -0.000613 0.000103 +P 10.25906 13.19369 7.32169 0.000103 -0.002398 -0.000613 +P 10.25906 7.32169 13.19369 0.000103 -0.000613 -0.002398 +P 7.32169 13.19369 10.25906 -0.000613 -0.002398 0.000103 +P 7.32169 10.25906 13.19369 -0.000613 0.000103 -0.002398 +P 10.33766 10.33766 4.29666 0.016378 0.016378 -0.0134 +P 10.33766 4.29666 10.33766 0.016378 -0.0134 0.016378 +P 4.29666 10.33766 10.33766 -0.0134 0.016378 0.016378 +P 7.30843 7.30843 4.30903 -0.001155 -0.001155 0.007037 +P 7.30843 4.30903 7.30843 -0.001155 0.007037 -0.001155 +P 4.30903 7.30843 7.30843 0.007037 -0.001155 -0.001155 +P 13.17692 13.17692 10.25453 0.000782 0.000782 0.001113 +P 13.17692 10.25453 13.17692 0.000782 0.001113 0.000782 +P 10.25453 13.17692 13.17692 0.001113 0.000782 0.000782 +P 13.1576 7.31938 4.40229 -0.000425 -0.001935 -0.001655 +P 13.1576 4.40229 7.31938 -0.000425 -0.001655 -0.001935 +P 7.31938 13.1576 4.40229 -0.001935 -0.000425 -0.001655 +P 4.40229 13.1576 7.31938 -0.001655 -0.000425 -0.001935 +P 7.31938 4.40229 13.1576 -0.001935 -0.001655 -0.000425 +P 4.40229 7.31938 13.1576 -0.001655 -0.001935 -0.000425 +P 10.22434 4.3753 4.3753 -0.002355 0.000923 0.000923 +P 4.3753 10.22434 4.3753 0.000923 -0.002355 0.000923 +P 4.3753 4.3753 10.22434 0.000923 0.000923 -0.002355 +P 16.09983 10.25097 10.25097 0.000798 0.001423 0.001423 +P 10.25097 16.09983 10.25097 0.001423 0.000798 0.001423 +P 10.25097 10.25097 16.09983 0.001423 0.001423 0.000798 +P 16.09468 7.31894 7.31894 0.000572 -0.001641 -0.001641 +P 13.18973 13.18973 4.38763 -0.001085 -0.001085 -0.005545 +P 13.18973 4.38763 13.18973 -0.001085 -0.005545 -0.001085 +P 7.31894 16.09468 7.31894 -0.001641 0.000572 -0.001641 +P 7.31894 7.31894 16.09468 -0.001641 -0.001641 0.000572 +P 4.38763 13.18973 13.18973 -0.005545 -0.001085 -0.001085 +P 10.25097 7.31929 1.45044 8.7e-5 -5.9e-5 0.001551 +P 7.31929 10.25097 1.45044 -5.9e-5 8.7e-5 0.001551 +P 10.25097 1.45044 7.31929 8.7e-5 0.001551 -5.9e-5 +P 7.31929 1.45044 10.25097 -5.9e-5 0.001551 8.7e-5 +P 1.45044 10.25097 7.31929 0.001551 8.7e-5 -5.9e-5 +P 1.45044 7.31929 10.25097 0.001551 -5.9e-5 8.7e-5 +P 4.44498 4.44498 4.44498 -0.005281 -0.005281 -0.005281 +P 16.10165 13.18117 7.31777 0.001827 0.002811 -9.2e-5 +P 13.18117 16.10165 7.31777 0.002811 0.001827 -9.2e-5 +P 16.10165 7.31777 13.18117 0.001827 -9.2e-5 0.002811 +P 13.18117 7.31777 16.10165 0.002811 -9.2e-5 0.001827 +P 7.31777 16.10165 13.18117 -9.2e-5 0.001827 0.002811 +P 7.31777 13.18117 16.10165 -9.2e-5 0.002811 0.001827 +P 16.09773 10.24369 4.38843 0.002218 -8.0e-5 -0.002203 +P 16.09773 4.38843 10.24369 0.002218 -0.002203 -8.0e-5 +P 10.24369 16.09773 4.38843 -8.0e-5 0.002218 -0.002203 +P 10.24369 4.38843 16.09773 -8.0e-5 -0.002203 0.002218 +P 4.38843 16.09773 10.24369 -0.002203 0.002218 -8.0e-5 +P 4.38843 10.24369 16.09773 -0.002203 -8.0e-5 0.002218 +P 13.19748 10.25788 1.44436 -0.003227 0.001483 0.003586 +P 10.25788 13.19748 1.44436 0.001483 -0.003227 0.003586 +P 13.19748 1.44436 10.25788 -0.003227 0.003586 0.001483 +P 10.25788 1.44436 13.19748 0.001483 0.003586 -0.003227 +P 1.44436 13.19748 10.25788 0.003586 -0.003227 0.001483 +P 1.44436 10.25788 13.19748 0.003586 0.001483 -0.003227 +P 7.306 4.37327 1.44246 0.000387 0.001795 0.004826 +P 7.306 1.44246 4.37327 0.000387 0.004826 0.001795 +P 4.37327 7.306 1.44246 0.001795 0.000387 0.004826 +P 4.37327 1.44246 7.306 0.001795 0.004826 0.000387 +P 1.44246 7.306 4.37327 0.004826 0.000387 0.001795 +P 1.44246 4.37327 7.306 0.004826 0.001795 0.000387 +P 16.10202 13.1799 13.1799 0.000165 0.000714 0.000714 +P 13.1799 16.10202 13.1799 0.000714 0.000165 0.000714 +P 13.1799 13.1799 16.10202 0.000714 0.000714 0.000165 +P 16.09005 4.38906 4.38906 0.003848 -0.001651 -0.001651 +P 4.38906 16.09005 4.38906 -0.001651 0.003848 -0.001651 +P 4.38906 4.38906 16.09005 -0.001651 -0.001651 0.003848 +P 13.16872 4.39113 1.46376 0.000889 -0.00154 -0.000803 +P 13.16872 1.46376 4.39113 0.000889 -0.000803 -0.00154 +P 4.39113 13.16872 1.46376 -0.00154 0.000889 -0.000803 +P 1.46376 13.16872 4.39113 -0.000803 0.000889 -0.00154 +P 4.39113 1.46376 13.16872 -0.00154 -0.000803 0.000889 +P 1.46376 4.39113 13.16872 -0.000803 -0.00154 0.000889 +P 16.10109 16.10109 10.25422 0.001081 0.001081 -1.0e-6 +P 16.10109 10.25422 16.10109 0.001081 -1.0e-6 0.001081 +P 10.25422 16.10109 16.10109 -1.0e-6 0.001081 0.001081 +P 16.09236 7.31285 1.46432 0.001716 -0.001669 -0.000427 +P 16.09236 1.46432 7.31285 0.001716 -0.000427 -0.001669 +P 7.31285 16.09236 1.46432 -0.001669 0.001716 -0.000427 +P 1.46432 16.09236 7.31285 -0.000427 0.001716 -0.001669 +P 7.31285 1.46432 16.09236 -0.001669 -0.000427 0.001716 +P 1.46432 7.31285 16.09236 -0.000427 -0.001669 0.001716 +P 10.24337 1.45969 1.45969 -0.00129 0.001208 0.001208 +P 1.45969 10.24337 1.45969 0.001208 -0.00129 0.001208 +P 1.45969 1.45969 10.24337 0.001208 0.001208 -0.00129 +P 16.11207 16.11207 4.39121 0.000239 0.000239 -0.000425 +P 16.11207 4.39121 16.11207 0.000239 -0.000425 0.000239 +P 16.10568 13.17957 1.46719 0.000929 0.000792 -0.00093 +P 13.17957 16.10568 1.46719 0.000792 0.000929 -0.00093 +P 4.39121 16.11207 16.11207 -0.000425 0.000239 0.000239 +P 16.10568 1.46719 13.17957 0.000929 -0.00093 0.000792 +P 13.17957 1.46719 16.10568 0.000792 -0.00093 0.000929 +P 1.46719 16.10568 13.17957 -0.00093 0.000929 0.000792 +P 1.46719 13.17957 16.10568 -0.00093 0.000792 0.000929 +P 4.39396 1.47875 1.47875 -0.00127 0.000407 0.000407 +P 1.47875 4.39396 1.47875 0.000407 -0.00127 0.000407 +P 1.47875 1.47875 4.39396 0.000407 0.000407 -0.00127 +P 16.10366 16.10366 16.10366 0.000681 0.000681 0.000681 +P 16.1047 1.46832 1.46832 0.001571 0.000679 0.000679 +P 1.46832 16.1047 1.46832 0.000679 0.001571 0.000679 +P 1.46832 1.46832 16.1047 0.000679 0.000679 0.001571 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21033401 stress="-6.03374 0.11636 0.11636 0.11636 -6.03374 0.11636 0.11636 0.11636 -6.03374" pbc="T T T" +In 11.75308 8.80798 8.80798 0.000464 0.002402 0.002402 +In 8.80798 11.75308 8.80798 0.002402 0.000464 0.002402 +In 8.80798 8.80798 11.75308 0.002402 0.002402 0.000464 +In 8.83511 8.83511 5.57081 0.006188 0.006188 -0.007518 +In 8.83511 5.57081 8.83511 0.006188 -0.007518 0.006188 +In 5.57081 8.83511 8.83511 -0.007518 0.006188 0.006188 +In 11.7099 11.7099 11.7099 0.000188 0.000188 0.000188 +In 11.74525 11.74525 5.87703 0.000777 0.000777 -0.001191 +In 11.74525 5.87703 11.74525 0.000777 -0.001191 0.000777 +In 5.87703 11.74525 11.74525 -0.001191 0.000777 0.000777 +In 11.67448 5.83957 5.83957 0.001159 -2.5e-5 -2.5e-5 +In 5.83957 11.67448 5.83957 -2.5e-5 0.001159 -2.5e-5 +In 5.83957 5.83957 11.67448 -2.5e-5 -2.5e-5 0.001159 +In 5.93169 5.93169 5.93169 -0.003976 -0.003976 -0.003976 +In 14.64687 11.72604 8.79072 -0.001099 -0.000479 -0.001462 +In 14.64687 8.79072 11.72604 -0.001099 -0.001462 -0.000479 +In 11.72604 14.64687 8.79072 -0.000479 -0.001099 -0.001462 +In 11.72604 8.79072 14.64687 -0.000479 -0.001462 -0.001099 +In 8.79072 14.64687 11.72604 -0.001462 -0.001099 -0.000479 +In 8.79072 11.72604 14.64687 -0.001462 -0.000479 -0.001099 +In 14.63732 8.78361 5.85293 0.000204 -0.000576 -0.000911 +In 14.63732 5.85293 8.78361 0.000204 -0.000911 -0.000576 +In 8.78361 14.63732 5.85293 -0.000576 0.000204 -0.000911 +In 5.85293 14.63732 8.78361 -0.000911 0.000204 -0.000576 +In 8.78361 5.85293 14.63732 -0.000576 -0.000911 0.000204 +In 5.85293 8.78361 14.63732 -0.000911 -0.000576 0.000204 +In 11.75086 8.77365 2.88054 -0.001362 0.000198 0.001443 +In 8.77365 11.75086 2.88054 0.000198 -0.001362 0.001443 +In 11.75086 2.88054 8.77365 -0.001362 0.001443 0.000198 +In 8.77365 2.88054 11.75086 0.000198 0.001443 -0.001362 +In 2.88054 11.75086 8.77365 0.001443 -0.001362 0.000198 +In 2.88054 8.77365 11.75086 0.001443 0.000198 -0.001362 +In 8.78583 5.82656 2.8763 8.9e-5 0.002238 0.00335 +In 8.78583 2.8763 5.82656 8.9e-5 0.00335 0.002238 +In 5.82656 8.78583 2.8763 0.002238 8.9e-5 0.00335 +In 5.82656 2.8763 8.78583 0.002238 0.00335 8.9e-5 +In 2.8763 8.78583 5.82656 0.00335 8.9e-5 0.002238 +In 2.8763 5.82656 8.78583 0.00335 0.002238 8.9e-5 +In 14.63925 14.63925 11.7169 0.000536 0.000536 -0.000226 +In 14.63925 11.7169 14.63925 0.000536 -0.000226 0.000536 +In 11.7169 14.63925 14.63925 -0.000226 0.000536 0.000536 +In 17.55219 8.78484 8.78484 -0.000761 -0.00042 -0.00042 +In 14.65064 14.65064 5.85225 -0.000811 -0.000811 -0.000616 +In 14.65064 5.85225 14.65064 -0.000811 -0.000616 -0.000811 +In 8.78484 17.55219 8.78484 -0.00042 -0.000761 -0.00042 +In 8.78484 8.78484 17.55219 -0.00042 -0.00042 -0.000761 +In 5.85225 14.65064 14.65064 -0.000616 -0.000811 -0.000811 +In 14.6448 11.71611 2.92757 0.000363 -0.000259 -0.001578 +In 11.71611 14.6448 2.92757 -0.000259 0.000363 -0.001578 +In 14.6448 2.92757 11.71611 0.000363 -0.001578 -0.000259 +In 11.71611 2.92757 14.6448 -0.000259 -0.001578 0.000363 +In 2.92757 14.6448 11.71611 -0.001578 0.000363 -0.000259 +In 14.6263 5.85289 2.93114 0.000366 -0.000549 -0.000299 +In 2.92757 11.71611 14.6448 -0.001578 -0.000259 0.000363 +In 14.6263 2.93114 5.85289 0.000366 -0.000299 -0.000549 +In 5.85289 14.6263 2.93114 -0.000549 0.000366 -0.000299 +In 2.93114 14.6263 5.85289 -0.000299 0.000366 -0.000549 +In 5.85289 2.93114 14.6263 -0.000549 -0.000299 0.000366 +In 2.93114 5.85289 14.6263 -0.000299 -0.000549 0.000366 +In 11.71022 2.91964 2.91964 -0.000703 0.000796 0.000796 +In 2.91964 11.71022 2.91964 0.000796 -0.000703 0.000796 +In 2.91964 2.91964 11.71022 0.000796 0.000796 -0.000703 +In 5.8453 2.94874 2.94874 0.001551 -0.002221 -0.002221 +In 2.94874 5.8453 2.94874 -0.002221 0.001551 -0.002221 +In 2.94874 2.94874 5.8453 -0.002221 -0.002221 0.001551 +In 17.5568 11.71547 11.71547 0.001305 0.000676 0.000676 +In 11.71547 17.5568 11.71547 0.000676 0.001305 0.000676 +In 11.71547 11.71547 17.5568 0.000676 0.000676 0.001305 +In 17.55286 11.71389 5.8513 0.000136 0.00081 -0.000706 +In 17.55286 5.8513 11.71389 0.000136 -0.000706 0.00081 +In 11.71389 17.55286 5.8513 0.00081 0.000136 -0.000706 +In 11.71389 5.8513 17.55286 0.00081 -0.000706 0.000136 +In 5.8513 17.55286 11.71389 -0.000706 0.000136 0.00081 +In 17.54891 5.85175 5.85175 0.002089 -0.000435 -0.000435 +In 5.8513 11.71389 17.55286 -0.000706 0.00081 0.000136 +In 5.85175 17.54891 5.85175 -0.000435 0.002089 -0.000435 +In 5.85175 5.85175 17.54891 -0.000435 -0.000435 0.002089 +In 17.55375 14.64988 8.78124 0.002457 -0.001162 0.001448 +In 14.64988 17.55375 8.78124 -0.001162 0.002457 0.001448 +In 17.55375 8.78124 14.64988 0.002457 0.001448 -0.001162 +In 14.64988 8.78124 17.55375 -0.001162 0.001448 0.002457 +In 8.78124 17.55375 14.64988 0.001448 0.002457 -0.001162 +In 8.78124 14.64988 17.55375 0.001448 -0.001162 0.002457 +In 17.55217 8.78181 2.91554 0.001731 -0.000998 0.000743 +In 17.55217 2.91554 8.78181 0.001731 0.000743 -0.000998 +In 8.78181 17.55217 2.91554 -0.000998 0.001731 0.000743 +In 2.91554 17.55217 8.78181 0.000743 0.001731 -0.000998 +In 8.78181 2.91554 17.55217 -0.000998 0.000743 0.001731 +In 2.91554 8.78181 17.55217 0.000743 -0.000998 0.001731 +In 0.00541 14.64164 14.64164 -0.000229 -0.000145 -0.000145 +In 14.64164 0.00541 14.64164 -0.000145 -0.000229 -0.000145 +In 14.64164 14.64164 0.00541 -0.000145 -0.000145 -0.000229 +In 0.00671 14.64222 2.92993 9.8e-5 0.00045 -0.000359 +In 14.64222 0.00671 2.92993 0.00045 9.8e-5 -0.000359 +In 0.00671 2.92993 14.64222 9.8e-5 -0.000359 0.00045 +In 14.64222 2.92993 0.00671 0.00045 -0.000359 9.8e-5 +In 2.92993 0.00671 14.64222 -0.000359 9.8e-5 0.00045 +In 2.92993 14.64222 0.00671 -0.000359 0.00045 9.8e-5 +In 0.00574 2.93037 2.93037 0.000769 3.5e-5 3.5e-5 +In 2.93037 0.00574 2.93037 3.5e-5 0.000769 3.5e-5 +In 2.93037 2.93037 0.00574 3.5e-5 3.5e-5 0.000769 +In 0.00246 0.00246 11.71561 0.000406 0.000406 -0.000603 +In 0.00246 11.71561 0.00246 0.000406 -0.000603 0.000406 +In 11.71561 0.00246 0.00246 -0.000603 0.000406 0.000406 +In 0.01376 0.01376 5.85354 0.000116 0.000116 -0.000732 +In 0.01376 5.85354 0.01376 0.000116 -0.000732 0.000116 +In 5.85354 0.01376 0.01376 -0.000732 0.000116 0.000116 +In 0.00481 0.00481 0.00481 0.000554 0.000554 0.000554 +P 8.10516 8.10516 8.10516 0.004862 0.004862 0.004862 +P 10.24748 10.24748 10.24748 -6.3e-5 -6.3e-5 -6.3e-5 +P 10.21186 7.37952 7.37952 0.003947 0.000935 0.000935 +P 7.37952 10.21186 7.37952 0.000935 0.003947 0.000935 +P 7.37952 7.37952 10.21186 0.000935 0.000935 0.003947 +P 13.19349 10.25907 7.32164 -0.002544 -0.00091 -0.001625 +P 13.19349 7.32164 10.25907 -0.002544 -0.001625 -0.00091 +P 10.25907 13.19349 7.32164 -0.00091 -0.002544 -0.001625 +P 10.25907 7.32164 13.19349 -0.00091 -0.001625 -0.002544 +P 7.32164 13.19349 10.25907 -0.001625 -0.002544 -0.00091 +P 7.32164 10.25907 13.19349 -0.001625 -0.00091 -0.002544 +P 10.33899 10.33899 4.29557 -0.006607 -0.006607 0.005279 +P 10.33899 4.29557 10.33899 -0.006607 0.005279 -0.006607 +P 4.29557 10.33899 10.33899 0.005279 -0.006607 -0.006607 +P 7.30834 7.30834 4.3096 -0.007183 -0.007183 -0.000593 +P 7.30834 4.3096 7.30834 -0.007183 -0.000593 -0.007183 +P 4.3096 7.30834 7.30834 -0.000593 -0.007183 -0.007183 +P 13.17699 13.17699 10.25462 -0.001958 -0.001958 -0.001054 +P 13.17699 10.25462 13.17699 -0.001958 -0.001054 -0.001958 +P 10.25462 13.17699 13.17699 -0.001054 -0.001958 -0.001958 +P 13.15756 7.31922 4.40215 -0.001146 0.000922 0.000398 +P 13.15756 4.40215 7.31922 -0.001146 0.000398 0.000922 +P 7.31922 13.15756 4.40215 0.000922 -0.001146 0.000398 +P 4.40215 13.15756 7.31922 0.000398 -0.001146 0.000922 +P 7.31922 4.40215 13.15756 0.000922 0.000398 -0.001146 +P 4.40215 7.31922 13.15756 0.000398 0.000922 -0.001146 +P 10.22415 4.37537 4.37537 0.000334 0.002815 0.002815 +P 4.37537 10.22415 4.37537 0.002815 0.000334 0.002815 +P 4.37537 4.37537 10.22415 0.002815 0.002815 0.000334 +P 16.0999 10.25109 10.25109 -0.001391 -0.000935 -0.000935 +P 10.25109 16.0999 10.25109 -0.000935 -0.001391 -0.000935 +P 10.25109 10.25109 16.0999 -0.000935 -0.000935 -0.001391 +P 16.09473 7.31881 7.31881 -0.000882 -1.7e-5 -1.7e-5 +P 13.18964 13.18964 4.38718 -0.000248 -0.000248 0.002181 +P 13.18964 4.38718 13.18964 -0.000248 0.002181 -0.000248 +P 7.31881 16.09473 7.31881 -1.7e-5 -0.000882 -1.7e-5 +P 7.31881 7.31881 16.09473 -1.7e-5 -1.7e-5 -0.000882 +P 4.38718 13.18964 13.18964 0.002181 -0.000248 -0.000248 +P 10.25098 7.31928 1.45057 -0.000943 0.000582 0.001408 +P 7.31928 10.25098 1.45057 0.000582 -0.000943 0.001408 +P 10.25098 1.45057 7.31928 -0.000943 0.001408 0.000582 +P 7.31928 1.45057 10.25098 0.000582 0.001408 -0.000943 +P 1.45057 10.25098 7.31928 0.001408 -0.000943 0.000582 +P 1.45057 7.31928 10.25098 0.001408 0.000582 -0.000943 +P 4.44455 4.44455 4.44455 -0.002075 -0.002075 -0.002075 +P 16.1018 13.18139 7.31777 -0.000989 -0.002496 0.000801 +P 13.18139 16.1018 7.31777 -0.002496 -0.000989 0.000801 +P 16.1018 7.31777 13.18139 -0.000989 0.000801 -0.002496 +P 13.18139 7.31777 16.1018 -0.002496 0.000801 -0.000989 +P 7.31777 16.1018 13.18139 0.000801 -0.000989 -0.002496 +P 7.31777 13.18139 16.1018 0.000801 -0.002496 -0.000989 +P 16.09791 10.24368 4.38825 -0.000628 -0.000159 0.001008 +P 16.09791 4.38825 10.24368 -0.000628 0.001008 -0.000159 +P 10.24368 16.09791 4.38825 -0.000159 -0.000628 0.001008 +P 10.24368 4.38825 16.09791 -0.000159 0.001008 -0.000628 +P 4.38825 16.09791 10.24368 0.001008 -0.000628 -0.000159 +P 4.38825 10.24368 16.09791 0.001008 -0.000159 -0.000628 +P 13.19722 10.258 1.44465 -0.001678 -0.002936 0.001343 +P 10.258 13.19722 1.44465 -0.002936 -0.001678 0.001343 +P 13.19722 1.44465 10.258 -0.001678 0.001343 -0.002936 +P 10.258 1.44465 13.19722 -0.002936 0.001343 -0.001678 +P 1.44465 13.19722 10.258 0.001343 -0.001678 -0.002936 +P 1.44465 10.258 13.19722 0.001343 -0.002936 -0.001678 +P 7.30603 4.37342 1.44285 0.003337 0.004053 0.001823 +P 7.30603 1.44285 4.37342 0.003337 0.001823 0.004053 +P 4.37342 7.30603 1.44285 0.004053 0.003337 0.001823 +P 4.37342 1.44285 7.30603 0.004053 0.001823 0.003337 +P 1.44285 7.30603 4.37342 0.001823 0.003337 0.004053 +P 1.44285 4.37342 7.30603 0.001823 0.004053 0.003337 +P 16.10203 13.17996 13.17996 -0.000522 -0.001333 -0.001333 +P 13.17996 16.10203 13.17996 -0.001333 -0.000522 -0.001333 +P 13.17996 13.17996 16.10203 -0.001333 -0.001333 -0.000522 +P 16.09037 4.38893 4.38893 -0.000962 0.001399 0.001399 +P 4.38893 16.09037 4.38893 0.001399 -0.000962 0.001399 +P 4.38893 4.38893 16.09037 0.001399 0.001399 -0.000962 +P 13.1688 4.391 1.46369 -0.001075 0.000487 0.000792 +P 13.1688 1.46369 4.391 -0.001075 0.000792 0.000487 +P 4.391 13.1688 1.46369 0.000487 -0.001075 0.000792 +P 1.46369 13.1688 4.391 0.000792 -0.001075 0.000487 +P 4.391 1.46369 13.1688 0.000487 0.000792 -0.001075 +P 1.46369 4.391 13.1688 0.000792 0.000487 -0.001075 +P 16.10118 16.10118 10.25422 -0.000405 -0.000405 -0.001885 +P 16.10118 10.25422 16.10118 -0.000405 -0.001885 -0.000405 +P 10.25422 16.10118 16.10118 -0.001885 -0.000405 -0.000405 +P 16.0925 7.31271 1.46429 -0.000169 0.000816 0.001185 +P 16.0925 1.46429 7.31271 -0.000169 0.001185 0.000816 +P 7.31271 16.0925 1.46429 0.000816 -0.000169 0.001185 +P 1.46429 16.0925 7.31271 0.001185 -0.000169 0.000816 +P 7.31271 1.46429 16.0925 0.000816 0.001185 -0.000169 +P 1.46429 7.31271 16.0925 0.001185 0.000816 -0.000169 +P 10.24327 1.45979 1.45979 0.000172 0.00068 0.00068 +P 1.45979 10.24327 1.45979 0.00068 0.000172 0.00068 +P 1.45979 1.45979 10.24327 0.00068 0.00068 0.000172 +P 16.11209 16.11209 4.39117 -0.00072 -0.00072 0.001153 +P 16.11209 4.39117 16.11209 -0.00072 0.001153 -0.00072 +P 16.10575 13.17964 1.46712 0.000116 -0.000562 0.000224 +P 13.17964 16.10575 1.46712 -0.000562 0.000116 0.000224 +P 4.39117 16.11209 16.11209 0.001153 -0.00072 -0.00072 +P 16.10575 1.46712 13.17964 0.000116 0.000224 -0.000562 +P 13.17964 1.46712 16.10575 -0.000562 0.000224 0.000116 +P 1.46712 16.10575 13.17964 0.000224 0.000116 -0.000562 +P 1.46712 13.17964 16.10575 0.000224 -0.000562 0.000116 +P 4.39386 1.47878 1.47878 0.000685 -0.001101 -0.001101 +P 1.47878 4.39386 1.47878 -0.001101 0.000685 -0.001101 +P 1.47878 1.47878 4.39386 -0.001101 -0.001101 0.000685 +P 16.10372 16.10372 16.10372 0.000151 0.000151 0.000151 +P 16.10482 1.46838 1.46838 -0.000373 0.000804 0.000804 +P 1.46838 16.10482 1.46838 0.000804 -0.000373 0.000804 +P 1.46838 1.46838 16.10482 0.000804 0.000804 -0.000373 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21034126 stress="-6.03429 0.11555 0.11555 0.11555 -6.03429 0.11555 0.11555 0.11555 -6.03429" pbc="T T T" +In 11.75307 8.80792 8.80792 0.00048 0.002903 0.002903 +In 8.80792 11.75307 8.80792 0.002903 0.00048 0.002903 +In 8.80792 8.80792 11.75307 0.002903 0.002903 0.00048 +In 8.83522 8.83522 5.57086 0.004467 0.004467 -0.00766 +In 8.83522 5.57086 8.83522 0.004467 -0.00766 0.004467 +In 5.57086 8.83522 8.83522 -0.00766 0.004467 0.004467 +In 11.70994 11.70994 11.70994 -0.000431 -0.000431 -0.000431 +In 11.74529 11.74529 5.87705 0.000312 0.000312 -0.001347 +In 11.74529 5.87705 11.74529 0.000312 -0.001347 0.000312 +In 5.87705 11.74529 11.74529 -0.001347 0.000312 0.000312 +In 11.67448 5.83955 5.83955 0.001089 0.000118 0.000118 +In 5.83955 11.67448 5.83955 0.000118 0.001089 0.000118 +In 5.83955 5.83955 11.67448 0.000118 0.000118 0.001089 +In 5.93168 5.93168 5.93168 -0.003836 -0.003836 -0.003836 +In 14.6469 11.72606 8.79073 -0.001331 -0.000787 -0.001523 +In 14.6469 8.79073 11.72606 -0.001331 -0.001523 -0.000787 +In 11.72606 14.6469 8.79073 -0.000787 -0.001331 -0.001523 +In 11.72606 8.79073 14.6469 -0.000787 -0.001523 -0.001331 +In 8.79073 14.6469 11.72606 -0.001523 -0.001331 -0.000787 +In 8.79073 11.72606 14.6469 -0.001523 -0.000787 -0.001331 +In 14.63731 8.78361 5.85292 0.000186 -0.000497 -0.000877 +In 14.63731 5.85292 8.78361 0.000186 -0.000877 -0.000497 +In 8.78361 14.63731 5.85292 -0.000497 0.000186 -0.000877 +In 5.85292 14.63731 8.78361 -0.000877 0.000186 -0.000497 +In 8.78361 5.85292 14.63731 -0.000497 -0.000877 0.000186 +In 5.85292 8.78361 14.63731 -0.000877 -0.000497 0.000186 +In 11.75091 8.77363 2.8805 -0.001826 0.000357 0.001884 +In 8.77363 11.75091 2.8805 0.000357 -0.001826 0.001884 +In 11.75091 2.8805 8.77363 -0.001826 0.001884 0.000357 +In 8.77363 2.8805 11.75091 0.000357 0.001884 -0.001826 +In 2.8805 11.75091 8.77363 0.001884 -0.001826 0.000357 +In 2.8805 8.77363 11.75091 0.001884 0.000357 -0.001826 +In 8.78583 5.82653 2.87625 2.2e-5 0.002589 0.003849 +In 8.78583 2.87625 5.82653 2.2e-5 0.003849 0.002589 +In 5.82653 8.78583 2.87625 0.002589 2.2e-5 0.003849 +In 5.82653 2.87625 8.78583 0.002589 0.003849 2.2e-5 +In 2.87625 8.78583 5.82653 0.003849 2.2e-5 0.002589 +In 2.87625 5.82653 8.78583 0.003849 0.002589 2.2e-5 +In 14.63926 14.63926 11.71691 0.000451 0.000451 -0.000339 +In 14.63926 11.71691 14.63926 0.000451 -0.000339 0.000451 +In 11.71691 14.63926 14.63926 -0.000339 0.000451 0.000451 +In 17.55221 8.78484 8.78484 -0.000841 -0.000451 -0.000451 +In 14.65064 14.65064 5.85222 -0.000716 -0.000716 -0.000224 +In 14.65064 5.85222 14.65064 -0.000716 -0.000224 -0.000716 +In 8.78484 17.55221 8.78484 -0.000451 -0.000841 -0.000451 +In 8.78484 8.78484 17.55221 -0.000451 -0.000451 -0.000841 +In 5.85222 14.65064 14.65064 -0.000224 -0.000716 -0.000716 +In 14.6448 11.71612 2.92757 0.000359 -0.000318 -0.001452 +In 11.71612 14.6448 2.92757 -0.000318 0.000359 -0.001452 +In 14.6448 2.92757 11.71612 0.000359 -0.001452 -0.000318 +In 11.71612 2.92757 14.6448 -0.000318 -0.001452 0.000359 +In 2.92757 14.6448 11.71612 -0.001452 0.000359 -0.000318 +In 14.62632 5.85288 2.93113 0.000191 -0.00043 -0.000242 +In 2.92757 11.71612 14.6448 -0.001452 -0.000318 0.000359 +In 14.62632 2.93113 5.85288 0.000191 -0.000242 -0.00043 +In 5.85288 14.62632 2.93113 -0.00043 0.000191 -0.000242 +In 2.93113 14.62632 5.85288 -0.000242 0.000191 -0.00043 +In 5.85288 2.93113 14.62632 -0.00043 -0.000242 0.000191 +In 2.93113 5.85288 14.62632 -0.000242 -0.00043 0.000191 +In 11.71023 2.91962 2.91962 -0.000768 0.000909 0.000909 +In 2.91962 11.71023 2.91962 0.000909 -0.000768 0.000909 +In 2.91962 2.91962 11.71023 0.000909 0.000909 -0.000768 +In 5.84526 2.94877 2.94877 0.002041 -0.002455 -0.002455 +In 2.94877 5.84526 2.94877 -0.002455 0.002041 -0.002455 +In 2.94877 2.94877 5.84526 -0.002455 -0.002455 0.002041 +In 17.5568 11.71548 11.71548 0.001265 0.000449 0.000449 +In 11.71548 17.5568 11.71548 0.000449 0.001265 0.000449 +In 11.71548 11.71548 17.5568 0.000449 0.000449 0.001265 +In 17.55287 11.71389 5.8513 1.3e-5 0.000764 -0.000706 +In 17.55287 5.8513 11.71389 1.3e-5 -0.000706 0.000764 +In 11.71389 17.55287 5.8513 0.000764 1.3e-5 -0.000706 +In 11.71389 5.8513 17.55287 0.000764 -0.000706 1.3e-5 +In 5.8513 17.55287 11.71389 -0.000706 1.3e-5 0.000764 +In 17.54892 5.85174 5.85174 0.001803 -0.000259 -0.000259 +In 5.8513 11.71389 17.55287 -0.000706 0.000764 1.3e-5 +In 5.85174 17.54892 5.85174 -0.000259 0.001803 -0.000259 +In 5.85174 5.85174 17.54892 -0.000259 -0.000259 0.001803 +In 17.55376 14.6499 8.78125 0.002129 -0.001288 0.001082 +In 14.6499 17.55376 8.78125 -0.001288 0.002129 0.001082 +In 17.55376 8.78125 14.6499 0.002129 0.001082 -0.001288 +In 14.6499 8.78125 17.55376 -0.001288 0.001082 0.002129 +In 8.78125 17.55376 14.6499 0.001082 0.002129 -0.001288 +In 8.78125 14.6499 17.55376 0.001082 -0.001288 0.002129 +In 17.55218 8.78179 2.91553 0.001568 -0.000728 0.000789 +In 17.55218 2.91553 8.78179 0.001568 0.000789 -0.000728 +In 8.78179 17.55218 2.91553 -0.000728 0.001568 0.000789 +In 2.91553 17.55218 8.78179 0.000789 0.001568 -0.000728 +In 8.78179 2.91553 17.55218 -0.000728 0.000789 0.001568 +In 2.91553 8.78179 17.55218 0.000789 -0.000728 0.001568 +In 0.00541 14.64165 14.64165 -0.000196 -0.000124 -0.000124 +In 14.64165 0.00541 14.64165 -0.000124 -0.000196 -0.000124 +In 14.64165 14.64165 0.00541 -0.000124 -0.000124 -0.000196 +In 0.00671 14.64223 2.92992 0.000124 0.000366 -0.000245 +In 14.64223 0.00671 2.92992 0.000366 0.000124 -0.000245 +In 0.00671 2.92992 14.64223 0.000124 -0.000245 0.000366 +In 14.64223 2.92992 0.00671 0.000366 -0.000245 0.000124 +In 2.92992 0.00671 14.64223 -0.000245 0.000124 0.000366 +In 2.92992 14.64223 0.00671 -0.000245 0.000366 0.000124 +In 0.00576 2.93035 2.93035 0.000587 0.000131 0.000131 +In 2.93035 0.00576 2.93035 0.000131 0.000587 0.000131 +In 2.93035 2.93035 0.00576 0.000131 0.000131 0.000587 +In 0.00246 0.00246 11.71562 0.000364 0.000364 -0.00059 +In 0.00246 11.71562 0.00246 0.000364 -0.00059 0.000364 +In 11.71562 0.00246 0.00246 -0.00059 0.000364 0.000364 +In 0.01377 0.01377 5.85352 3.0e-6 3.0e-6 -0.000472 +In 0.01377 5.85352 0.01377 3.0e-6 -0.000472 3.0e-6 +In 5.85352 0.01377 0.01377 -0.000472 3.0e-6 3.0e-6 +In 0.0048 0.0048 0.0048 0.00057 0.00057 0.00057 +P 8.10513 8.10513 8.10513 0.004828 0.004828 0.004828 +P 10.24747 10.24747 10.24747 5.5e-5 5.5e-5 5.5e-5 +P 10.21181 7.37955 7.37955 0.004123 0.000537 0.000537 +P 7.37955 10.21181 7.37955 0.000537 0.004123 0.000537 +P 7.37955 7.37955 10.21181 0.000537 0.000537 0.004123 +P 13.19351 10.25907 7.32164 -0.002532 -0.000842 -0.001584 +P 13.19351 7.32164 10.25907 -0.002532 -0.001584 -0.000842 +P 10.25907 13.19351 7.32164 -0.000842 -0.002532 -0.001584 +P 10.25907 7.32164 13.19351 -0.000842 -0.001584 -0.002532 +P 7.32164 13.19351 10.25907 -0.001584 -0.002532 -0.000842 +P 7.32164 10.25907 13.19351 -0.001584 -0.000842 -0.002532 +P 10.33888 10.33888 4.29566 -0.004757 -0.004757 0.003795 +P 10.33888 4.29566 10.33888 -0.004757 0.003795 -0.004757 +P 4.29566 10.33888 10.33888 0.003795 -0.004757 -0.004757 +P 7.30834 7.30834 4.30955 -0.006738 -0.006738 -3.6e-5 +P 7.30834 4.30955 7.30834 -0.006738 -3.6e-5 -0.006738 +P 4.30955 7.30834 7.30834 -3.6e-5 -0.006738 -0.006738 +P 13.17698 13.17698 10.25462 -0.001723 -0.001723 -0.000857 +P 13.17698 10.25462 13.17698 -0.001723 -0.000857 -0.001723 +P 10.25462 13.17698 13.17698 -0.000857 -0.001723 -0.001723 +P 13.15756 7.31923 4.40216 -0.001076 0.000708 0.000227 +P 13.15756 4.40216 7.31923 -0.001076 0.000227 0.000708 +P 7.31923 13.15756 4.40216 0.000708 -0.001076 0.000227 +P 4.40216 13.15756 7.31923 0.000227 -0.001076 0.000708 +P 7.31923 4.40216 13.15756 0.000708 0.000227 -0.001076 +P 4.40216 7.31923 13.15756 0.000227 0.000708 -0.001076 +P 10.22417 4.37537 4.37537 0.000133 0.002664 0.002664 +P 4.37537 10.22417 4.37537 0.002664 0.000133 0.002664 +P 4.37537 4.37537 10.22417 0.002664 0.002664 0.000133 +P 16.09989 10.25108 10.25108 -0.001211 -0.000728 -0.000728 +P 10.25108 16.09989 10.25108 -0.000728 -0.001211 -0.000728 +P 10.25108 10.25108 16.09989 -0.000728 -0.000728 -0.001211 +P 16.09472 7.31882 7.31882 -0.000776 -0.000136 -0.000136 +P 13.18965 13.18965 4.38722 -0.00031 -0.00031 0.001563 +P 13.18965 4.38722 13.18965 -0.00031 0.001563 -0.00031 +P 7.31882 16.09472 7.31882 -0.000136 -0.000776 -0.000136 +P 7.31882 7.31882 16.09472 -0.000136 -0.000136 -0.000776 +P 4.38722 13.18965 13.18965 0.001563 -0.00031 -0.00031 +P 10.25098 7.31928 1.45056 -0.000837 0.000521 0.001405 +P 7.31928 10.25098 1.45056 0.000521 -0.000837 0.001405 +P 10.25098 1.45056 7.31928 -0.000837 0.001405 0.000521 +P 7.31928 1.45056 10.25098 0.000521 0.001405 -0.000837 +P 1.45056 10.25098 7.31928 0.001405 -0.000837 0.000521 +P 1.45056 7.31928 10.25098 0.001405 0.000521 -0.000837 +P 4.44459 4.44459 4.44459 -0.002362 -0.002362 -0.002362 +P 16.10179 13.18137 7.31777 -0.00076 -0.002068 0.000732 +P 13.18137 16.10179 7.31777 -0.002068 -0.00076 0.000732 +P 16.10179 7.31777 13.18137 -0.00076 0.000732 -0.002068 +P 13.18137 7.31777 16.10179 -0.002068 0.000732 -0.00076 +P 7.31777 16.10179 13.18137 0.000732 -0.00076 -0.002068 +P 7.31777 13.18137 16.10179 0.000732 -0.002068 -0.00076 +P 16.0979 10.24368 4.38826 -0.000404 -0.00014 0.000746 +P 16.0979 4.38826 10.24368 -0.000404 0.000746 -0.00014 +P 10.24368 16.0979 4.38826 -0.00014 -0.000404 0.000746 +P 10.24368 4.38826 16.0979 -0.00014 0.000746 -0.000404 +P 4.38826 16.0979 10.24368 0.000746 -0.000404 -0.00014 +P 4.38826 10.24368 16.0979 0.000746 -0.00014 -0.000404 +P 13.19724 10.25799 1.44462 -0.001802 -0.002591 0.001525 +P 10.25799 13.19724 1.44462 -0.002591 -0.001802 0.001525 +P 13.19724 1.44462 10.25799 -0.001802 0.001525 -0.002591 +P 10.25799 1.44462 13.19724 -0.002591 0.001525 -0.001802 +P 1.44462 13.19724 10.25799 0.001525 -0.001802 -0.002591 +P 1.44462 10.25799 13.19724 0.001525 -0.002591 -0.001802 +P 7.30603 4.37341 1.44282 0.003116 0.003875 0.002047 +P 7.30603 1.44282 4.37341 0.003116 0.002047 0.003875 +P 4.37341 7.30603 1.44282 0.003875 0.003116 0.002047 +P 4.37341 1.44282 7.30603 0.003875 0.002047 0.003116 +P 1.44282 7.30603 4.37341 0.002047 0.003116 0.003875 +P 1.44282 4.37341 7.30603 0.002047 0.003875 0.003116 +P 16.10203 13.17995 13.17995 -0.000459 -0.001156 -0.001156 +P 13.17995 16.10203 13.17995 -0.001156 -0.000459 -0.001156 +P 13.17995 13.17995 16.10203 -0.001156 -0.001156 -0.000459 +P 16.09034 4.38894 4.38894 -0.000577 0.001145 0.001145 +P 4.38894 16.09034 4.38894 0.001145 -0.000577 0.001145 +P 4.38894 4.38894 16.09034 0.001145 0.001145 -0.000577 +P 13.16879 4.39101 1.4637 -0.000909 0.000321 0.000661 +P 13.16879 1.4637 4.39101 -0.000909 0.000661 0.000321 +P 4.39101 13.16879 1.4637 0.000321 -0.000909 0.000661 +P 1.4637 13.16879 4.39101 0.000661 -0.000909 0.000321 +P 4.39101 1.4637 13.16879 0.000321 0.000661 -0.000909 +P 1.4637 4.39101 13.16879 0.000661 0.000321 -0.000909 +P 16.10117 16.10117 10.25422 -0.000282 -0.000282 -0.00173 +P 16.10117 10.25422 16.10117 -0.000282 -0.00173 -0.000282 +P 10.25422 16.10117 16.10117 -0.00173 -0.000282 -0.000282 +P 16.09249 7.31272 1.46429 -1.0e-5 0.000622 0.001057 +P 16.09249 1.46429 7.31272 -1.0e-5 0.001057 0.000622 +P 7.31272 16.09249 1.46429 0.000622 -1.0e-5 0.001057 +P 1.46429 16.09249 7.31272 0.001057 -1.0e-5 0.000622 +P 7.31272 1.46429 16.09249 0.000622 0.001057 -1.0e-5 +P 1.46429 7.31272 16.09249 0.001057 0.000622 -1.0e-5 +P 10.24328 1.45978 1.45978 7.9e-5 0.00071 0.00071 +P 1.45978 10.24328 1.45978 0.00071 7.9e-5 0.00071 +P 1.45978 1.45978 10.24328 0.00071 0.00071 7.9e-5 +P 16.11209 16.11209 4.39117 -0.000638 -0.000638 0.001 +P 16.11209 4.39117 16.11209 -0.000638 0.001 -0.000638 +P 16.10574 13.17963 1.46712 0.00018 -0.000427 0.000135 +P 13.17963 16.10574 1.46712 -0.000427 0.00018 0.000135 +P 4.39117 16.11209 16.11209 0.001 -0.000638 -0.000638 +P 16.10574 1.46712 13.17963 0.00018 0.000135 -0.000427 +P 13.17963 1.46712 16.10574 -0.000427 0.000135 0.00018 +P 1.46712 16.10574 13.17963 0.000135 0.00018 -0.000427 +P 1.46712 13.17963 16.10574 0.000135 -0.000427 0.00018 +P 4.39387 1.47878 1.47878 0.000489 -0.000996 -0.000996 +P 1.47878 4.39387 1.47878 -0.000996 0.000489 -0.000996 +P 1.47878 1.47878 4.39387 -0.000996 -0.000996 0.000489 +P 16.10371 16.10371 16.10371 0.000216 0.000216 0.000216 +P 16.10481 1.46837 1.46837 -0.000207 0.00079 0.00079 +P 1.46837 16.10481 1.46837 0.00079 -0.000207 0.00079 +P 1.46837 1.46837 16.10481 0.00079 0.00079 -0.000207 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21045291 stress="-6.03587 0.11312 0.11312 0.11312 -6.03587 0.11312 0.11312 0.11312 -6.03587" pbc="T T T" +In 11.75312 8.8083 8.8083 0.000165 -0.000531 -0.000531 +In 8.8083 11.75312 8.8083 -0.000531 0.000165 -0.000531 +In 8.8083 8.8083 11.75312 -0.000531 -0.000531 0.000165 +In 8.83529 8.83529 5.57012 -9.3e-5 -9.3e-5 0.000715 +In 8.83529 5.57012 8.83529 -9.3e-5 0.000715 -9.3e-5 +In 5.57012 8.83529 8.83529 0.000715 -9.3e-5 -9.3e-5 +In 11.70981 11.70981 11.70981 0.001202 0.001202 0.001202 +In 11.74521 11.74521 5.87689 0.001177 0.001177 -0.000468 +In 11.74521 5.87689 11.74521 0.001177 -0.000468 0.001177 +In 5.87689 11.74521 11.74521 -0.000468 0.001177 0.001177 +In 11.67457 5.8396 5.8396 0.001495 0.000219 0.000219 +In 5.8396 11.67457 5.8396 0.000219 0.001495 0.000219 +In 5.8396 5.8396 11.67457 0.000219 0.000219 0.001495 +In 5.9314 5.9314 5.9314 -0.005746 -0.005746 -0.005746 +In 14.64673 11.72593 8.79057 -0.001016 -0.000539 -0.000928 +In 14.64673 8.79057 11.72593 -0.001016 -0.000928 -0.000539 +In 11.72593 14.64673 8.79057 -0.000539 -0.001016 -0.000928 +In 11.72593 8.79057 14.64673 -0.000539 -0.000928 -0.001016 +In 8.79057 14.64673 11.72593 -0.000928 -0.001016 -0.000539 +In 8.79057 11.72593 14.64673 -0.000928 -0.000539 -0.001016 +In 14.63734 8.78356 5.85287 -0.000475 -0.000324 -0.000642 +In 14.63734 5.85287 8.78356 -0.000475 -0.000642 -0.000324 +In 8.78356 14.63734 5.85287 -0.000324 -0.000475 -0.000642 +In 5.85287 14.63734 8.78356 -0.000642 -0.000475 -0.000324 +In 8.78356 5.85287 14.63734 -0.000324 -0.000642 -0.000475 +In 5.85287 8.78356 14.63734 -0.000642 -0.000324 -0.000475 +In 11.75063 8.77371 2.88077 -0.000396 -0.001433 -5.0e-6 +In 8.77371 11.75063 2.88077 -0.001433 -0.000396 -5.0e-6 +In 11.75063 2.88077 8.77371 -0.000396 -5.0e-6 -0.001433 +In 8.77371 2.88077 11.75063 -0.001433 -5.0e-6 -0.000396 +In 2.88077 11.75063 8.77371 -5.0e-6 -0.000396 -0.001433 +In 2.88077 8.77371 11.75063 -5.0e-6 -0.001433 -0.000396 +In 8.78583 5.82682 2.87669 0.001035 0.001349 0.001646 +In 8.78583 2.87669 5.82682 0.001035 0.001646 0.001349 +In 5.82682 8.78583 2.87669 0.001349 0.001035 0.001646 +In 5.82682 2.87669 8.78583 0.001349 0.001646 0.001035 +In 2.87669 8.78583 5.82682 0.001646 0.001035 0.001349 +In 2.87669 5.82682 8.78583 0.001646 0.001349 0.001035 +In 14.63927 14.63927 11.71684 -2.0e-6 -2.0e-6 -0.00085 +In 14.63927 11.71684 14.63927 -2.0e-6 -0.00085 -2.0e-6 +In 11.71684 14.63927 14.63927 -0.00085 -2.0e-6 -2.0e-6 +In 17.5521 8.78479 8.78479 0.000106 -9.8e-5 -9.8e-5 +In 14.65059 14.65059 5.85229 -0.000768 -0.000768 -0.000317 +In 14.65059 5.85229 14.65059 -0.000768 -0.000317 -0.000768 +In 8.78479 17.5521 8.78479 -9.8e-5 0.000106 -9.8e-5 +In 8.78479 8.78479 17.5521 -9.8e-5 -9.8e-5 0.000106 +In 5.85229 14.65059 14.65059 -0.000317 -0.000768 -0.000768 +In 14.64482 11.71607 2.92746 -7.0e-6 -0.000182 -0.000762 +In 11.71607 14.64482 2.92746 -0.000182 -7.0e-6 -0.000762 +In 14.64482 2.92746 11.71607 -7.0e-6 -0.000762 -0.000182 +In 11.71607 2.92746 14.64482 -0.000182 -0.000762 -7.0e-6 +In 2.92746 14.64482 11.71607 -0.000762 -7.0e-6 -0.000182 +In 14.6263 5.85287 2.93113 0.000273 -0.000209 -0.00013 +In 2.92746 11.71607 14.64482 -0.000762 -0.000182 -7.0e-6 +In 14.6263 2.93113 5.85287 0.000273 -0.00013 -0.000209 +In 5.85287 14.6263 2.93113 -0.000209 0.000273 -0.00013 +In 2.93113 14.6263 5.85287 -0.00013 0.000273 -0.000209 +In 5.85287 2.93113 14.6263 -0.000209 -0.00013 0.000273 +In 2.93113 5.85287 14.6263 -0.00013 -0.000209 0.000273 +In 11.71015 2.91973 2.91973 -0.001162 0.001068 0.001068 +In 2.91973 11.71015 2.91973 0.001068 -0.001162 0.001068 +In 2.91973 2.91973 11.71015 0.001068 0.001068 -0.001162 +In 5.84553 2.9485 2.9485 0.000669 -0.000455 -0.000455 +In 2.9485 5.84553 2.9485 -0.000455 0.000669 -0.000455 +In 2.9485 2.9485 5.84553 -0.000455 -0.000455 0.000669 +In 17.55691 11.71548 11.71548 0.000776 -0.000105 -0.000105 +In 11.71548 17.55691 11.71548 -0.000105 0.000776 -0.000105 +In 11.71548 11.71548 17.55691 -0.000105 -0.000105 0.000776 +In 17.55285 11.71395 5.85124 0.000819 -0.000228 0.000235 +In 17.55285 5.85124 11.71395 0.000819 0.000235 -0.000228 +In 11.71395 17.55285 5.85124 -0.000228 0.000819 0.000235 +In 11.71395 5.85124 17.55285 -0.000228 0.000235 0.000819 +In 5.85124 17.55285 11.71395 0.000235 0.000819 -0.000228 +In 17.54904 5.85175 5.85175 0.002254 -0.000166 -0.000166 +In 5.85124 11.71395 17.55285 0.000235 -0.000228 0.000819 +In 5.85175 17.54904 5.85175 -0.000166 0.002254 -0.000166 +In 5.85175 5.85175 17.54904 -0.000166 -0.000166 0.002254 +In 17.55391 14.64975 8.7813 0.001723 -0.000696 0.000488 +In 14.64975 17.55391 8.7813 -0.000696 0.001723 0.000488 +In 17.55391 8.7813 14.64975 0.001723 0.000488 -0.000696 +In 14.64975 8.7813 17.55391 -0.000696 0.000488 0.001723 +In 8.7813 17.55391 14.64975 0.000488 0.001723 -0.000696 +In 8.7813 14.64975 17.55391 0.000488 -0.000696 0.001723 +In 17.55229 8.78177 2.91562 0.001692 -0.0012 0.00128 +In 17.55229 2.91562 8.78177 0.001692 0.00128 -0.0012 +In 8.78177 17.55229 2.91562 -0.0012 0.001692 0.00128 +In 2.91562 17.55229 8.78177 0.00128 0.001692 -0.0012 +In 8.78177 2.91562 17.55229 -0.0012 0.00128 0.001692 +In 2.91562 8.78177 17.55229 0.00128 -0.0012 0.001692 +In 0.00539 14.64162 14.64162 -0.000355 -0.000143 -0.000143 +In 14.64162 0.00539 14.64162 -0.000143 -0.000355 -0.000143 +In 14.64162 14.64162 0.00539 -0.000143 -0.000143 -0.000355 +In 0.00673 14.64223 2.92993 2.3e-5 0.0004 -9.9e-5 +In 14.64223 0.00673 2.92993 0.0004 2.3e-5 -9.9e-5 +In 0.00673 2.92993 14.64223 2.3e-5 -9.9e-5 0.0004 +In 14.64223 2.92993 0.00673 0.0004 -9.9e-5 2.3e-5 +In 2.92993 0.00673 14.64223 -9.9e-5 2.3e-5 0.0004 +In 2.92993 14.64223 0.00673 -9.9e-5 0.0004 2.3e-5 +In 0.00577 2.9304 2.9304 0.00068 0.000247 0.000247 +In 2.9304 0.00577 2.9304 0.000247 0.00068 0.000247 +In 2.9304 2.9304 0.00577 0.000247 0.000247 0.00068 +In 0.00248 0.00248 11.71555 0.000329 0.000329 -0.00089 +In 0.00248 11.71555 0.00248 0.000329 -0.00089 0.000329 +In 11.71555 0.00248 0.00248 -0.00089 0.000329 0.000329 +In 0.01374 0.01374 5.85354 -0.000246 -0.000246 -0.000345 +In 0.01374 5.85354 0.01374 -0.000246 -0.000345 -0.000246 +In 5.85354 0.01374 0.01374 -0.000345 -0.000246 -0.000246 +In 0.00486 0.00486 0.00486 0.000523 0.000523 0.000523 +P 8.10559 8.10559 8.10559 0.002573 0.002573 0.002573 +P 10.2475 10.2475 10.2475 0.000294 0.000294 0.000294 +P 10.21225 7.37953 7.37953 0.000358 0.00216 0.00216 +P 7.37953 10.21225 7.37953 0.00216 0.000358 0.00216 +P 7.37953 7.37953 10.21225 0.00216 0.00216 0.000358 +P 13.19326 10.25901 7.3215 -0.000904 -0.000734 -0.001449 +P 13.19326 7.3215 10.25901 -0.000904 -0.001449 -0.000734 +P 10.25901 13.19326 7.3215 -0.000734 -0.000904 -0.001449 +P 10.25901 7.3215 13.19326 -0.000734 -0.001449 -0.000904 +P 7.3215 13.19326 10.25901 -0.001449 -0.000904 -0.000734 +P 7.3215 10.25901 13.19326 -0.001449 -0.000734 -0.000904 +P 10.33878 10.33878 4.29574 -0.002569 -0.002569 0.002551 +P 10.33878 4.29574 10.33878 -0.002569 0.002551 -0.002569 +P 4.29574 10.33878 10.33878 0.002551 -0.002569 -0.002569 +P 7.30779 7.30779 4.30967 -0.001986 -0.001986 0.001239 +P 7.30779 4.30967 7.30779 -0.001986 0.001239 -0.001986 +P 4.30967 7.30779 7.30779 0.001239 -0.001986 -0.001986 +P 13.17686 13.17686 10.25457 -0.00098 -0.00098 -0.000962 +P 13.17686 10.25457 13.17686 -0.00098 -0.000962 -0.00098 +P 10.25457 13.17686 13.17686 -0.000962 -0.00098 -0.00098 +P 13.15747 7.31926 4.40215 -0.000315 0.000592 8.7e-5 +P 13.15747 4.40215 7.31926 -0.000315 8.7e-5 0.000592 +P 7.31926 13.15747 4.40215 0.000592 -0.000315 8.7e-5 +P 4.40215 13.15747 7.31926 8.7e-5 -0.000315 0.000592 +P 7.31926 4.40215 13.15747 0.000592 8.7e-5 -0.000315 +P 4.40215 7.31926 13.15747 8.7e-5 0.000592 -0.000315 +P 10.22414 4.37559 4.37559 0.000802 0.001761 0.001761 +P 4.37559 10.22414 4.37559 0.001761 0.000802 0.001761 +P 4.37559 4.37559 10.22414 0.001761 0.001761 0.000802 +P 16.09981 10.25104 10.25104 -0.001134 -0.00057 -0.00057 +P 10.25104 16.09981 10.25104 -0.00057 -0.001134 -0.00057 +P 10.25104 10.25104 16.09981 -0.00057 -0.00057 -0.001134 +P 16.09467 7.31878 7.31878 -0.000557 -0.000266 -0.000266 +P 13.18961 13.18961 4.38725 -0.000237 -0.000237 0.00035 +P 13.18961 4.38725 13.18961 -0.000237 0.00035 -0.000237 +P 7.31878 16.09467 7.31878 -0.000266 -0.000557 -0.000266 +P 7.31878 7.31878 16.09467 -0.000266 -0.000266 -0.000557 +P 4.38725 13.18961 13.18961 0.00035 -0.000237 -0.000237 +P 10.25091 7.31932 1.4507 -0.000583 0.000115 0.000492 +P 7.31932 10.25091 1.4507 0.000115 -0.000583 0.000492 +P 10.25091 1.4507 7.31932 -0.000583 0.000492 0.000115 +P 7.31932 1.4507 10.25091 0.000115 0.000492 -0.000583 +P 1.4507 10.25091 7.31932 0.000492 -0.000583 0.000115 +P 1.4507 7.31932 10.25091 0.000492 0.000115 -0.000583 +P 4.44431 4.44431 4.44431 -0.002827 -0.002827 -0.002827 +P 16.10176 13.18126 7.31782 -0.000476 -0.001273 0.000574 +P 13.18126 16.10176 7.31782 -0.001273 -0.000476 0.000574 +P 16.10176 7.31782 13.18126 -0.000476 0.000574 -0.001273 +P 13.18126 7.31782 16.10176 -0.001273 0.000574 -0.000476 +P 7.31782 16.10176 13.18126 0.000574 -0.000476 -0.001273 +P 7.31782 13.18126 16.10176 0.000574 -0.001273 -0.000476 +P 16.0979 10.24367 4.38828 -0.00047 -2.6e-5 0.000317 +P 16.0979 4.38828 10.24367 -0.00047 0.000317 -2.6e-5 +P 10.24367 16.0979 4.38828 -2.6e-5 -0.00047 0.000317 +P 10.24367 4.38828 16.0979 -2.6e-5 0.000317 -0.00047 +P 4.38828 16.0979 10.24367 0.000317 -0.00047 -2.6e-5 +P 4.38828 10.24367 16.0979 0.000317 -2.6e-5 -0.00047 +P 13.19704 10.2578 1.44481 -0.001375 -0.001266 0.001185 +P 10.2578 13.19704 1.44481 -0.001266 -0.001375 0.001185 +P 13.19704 1.44481 10.2578 -0.001375 0.001185 -0.001266 +P 10.2578 1.44481 13.19704 -0.001266 0.001185 -0.001375 +P 1.44481 13.19704 10.2578 0.001185 -0.001375 -0.001266 +P 1.44481 10.2578 13.19704 0.001185 -0.001266 -0.001375 +P 7.30628 4.37375 1.44306 0.002361 0.002146 0.00088 +P 7.30628 1.44306 4.37375 0.002361 0.00088 0.002146 +P 4.37375 7.30628 1.44306 0.002146 0.002361 0.00088 +P 4.37375 1.44306 7.30628 0.002146 0.00088 0.002361 +P 1.44306 7.30628 4.37375 0.00088 0.002361 0.002146 +P 1.44306 4.37375 7.30628 0.00088 0.002146 0.002361 +P 16.102 13.17987 13.17987 -0.00017 -0.00073 -0.00073 +P 13.17987 16.102 13.17987 -0.00073 -0.00017 -0.00073 +P 13.17987 13.17987 16.102 -0.00073 -0.00073 -0.00017 +P 16.09036 4.389 4.389 -0.00059 0.001019 0.001019 +P 4.389 16.09036 4.389 0.001019 -0.00059 0.001019 +P 4.389 4.389 16.09036 0.001019 0.001019 -0.00059 +P 13.16873 4.39101 1.46374 -0.00044 4.5e-5 0.000672 +P 13.16873 1.46374 4.39101 -0.00044 0.000672 4.5e-5 +P 4.39101 13.16873 1.46374 4.5e-5 -0.00044 0.000672 +P 1.46374 13.16873 4.39101 0.000672 -0.00044 4.5e-5 +P 4.39101 1.46374 13.16873 4.5e-5 0.000672 -0.00044 +P 1.46374 4.39101 13.16873 0.000672 4.5e-5 -0.00044 +P 16.10117 16.10117 10.25409 -0.000134 -0.000134 -0.001361 +P 16.10117 10.25409 16.10117 -0.000134 -0.001361 -0.000134 +P 10.25409 16.10117 16.10117 -0.001361 -0.000134 -0.000134 +P 16.09252 7.31274 1.46437 -9.6e-5 0.000717 0.000744 +P 16.09252 1.46437 7.31274 -9.6e-5 0.000744 0.000717 +P 7.31274 16.09252 1.46437 0.000717 -9.6e-5 0.000744 +P 1.46437 16.09252 7.31274 0.000744 -9.6e-5 0.000717 +P 7.31274 1.46437 16.09252 0.000717 0.000744 -9.6e-5 +P 1.46437 7.31274 16.09252 0.000744 0.000717 -9.6e-5 +P 10.24326 1.45986 1.45986 0.0002 0.00047 0.00047 +P 1.45986 10.24326 1.45986 0.00047 0.0002 0.00047 +P 1.45986 1.45986 10.24326 0.00047 0.00047 0.0002 +P 16.11204 16.11204 4.39125 -0.000698 -0.000698 0.000609 +P 16.11204 4.39125 16.11204 -0.000698 0.000609 -0.000698 +P 16.10577 13.17961 1.46712 1.6e-5 -0.000268 -9.8e-5 +P 13.17961 16.10577 1.46712 -0.000268 1.6e-5 -9.8e-5 +P 4.39125 16.11204 16.11204 0.000609 -0.000698 -0.000698 +P 16.10577 1.46712 13.17961 1.6e-5 -9.8e-5 -0.000268 +P 13.17961 1.46712 16.10577 -0.000268 -9.8e-5 1.6e-5 +P 1.46712 16.10577 13.17961 -9.8e-5 1.6e-5 -0.000268 +P 1.46712 13.17961 16.10577 -9.8e-5 -0.000268 1.6e-5 +P 4.39388 1.4787 1.4787 0.000431 -0.000977 -0.000977 +P 1.4787 4.39388 1.4787 -0.000977 0.000431 -0.000977 +P 1.4787 1.4787 4.39388 -0.000977 -0.000977 0.000431 +P 16.10374 16.10374 16.10374 0.000123 0.000123 0.000123 +P 16.10482 1.46845 1.46845 -0.000157 0.00033 0.00033 +P 1.46845 16.10482 1.46845 0.00033 -0.000157 0.00033 +P 1.46845 1.46845 16.10482 0.00033 0.00033 -0.000157 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21047455 stress="-6.03435 0.11197 0.11197 0.11197 -6.03435 0.11197 0.11197 0.11197 -6.03435" pbc="T T T" +In 11.75315 8.80855 8.80855 -4.3e-5 -0.002641 -0.002641 +In 8.80855 11.75315 8.80855 -0.002641 -4.3e-5 -0.002641 +In 8.80855 8.80855 11.75315 -0.002641 -0.002641 -4.3e-5 +In 8.83533 8.83533 5.56963 -0.003584 -0.003584 0.006757 +In 8.83533 5.56963 8.83533 -0.003584 0.006757 -0.003584 +In 5.56963 8.83533 8.83533 0.006757 -0.003584 -0.003584 +In 11.70973 11.70973 11.70973 0.002156 0.002156 0.002156 +In 11.74516 11.74516 5.87679 0.001482 0.001482 -2.2e-5 +In 11.74516 5.87679 11.74516 0.001482 -2.2e-5 0.001482 +In 5.87679 11.74516 11.74516 -2.2e-5 0.001482 0.001482 +In 11.67463 5.83964 5.83964 0.001816 0.000458 0.000458 +In 5.83964 11.67463 5.83964 0.000458 0.001816 0.000458 +In 5.83964 5.83964 11.67463 0.000458 0.000458 0.001816 +In 5.93121 5.93121 5.93121 -0.006874 -0.006874 -0.006874 +In 14.64662 11.72584 8.79047 -0.000866 -0.000505 -0.000496 +In 14.64662 8.79047 11.72584 -0.000866 -0.000496 -0.000505 +In 11.72584 14.64662 8.79047 -0.000505 -0.000866 -0.000496 +In 11.72584 8.79047 14.64662 -0.000505 -0.000496 -0.000866 +In 8.79047 14.64662 11.72584 -0.000496 -0.000866 -0.000505 +In 8.79047 11.72584 14.64662 -0.000496 -0.000505 -0.000866 +In 14.63736 8.78353 5.85284 -0.000902 -0.000225 -0.00047 +In 14.63736 5.85284 8.78353 -0.000902 -0.00047 -0.000225 +In 8.78353 14.63736 5.85284 -0.000225 -0.000902 -0.00047 +In 5.85284 14.63736 8.78353 -0.00047 -0.000902 -0.000225 +In 8.78353 5.85284 14.63736 -0.000225 -0.00047 -0.000902 +In 5.85284 8.78353 14.63736 -0.00047 -0.000225 -0.000902 +In 11.75045 8.77376 2.88095 0.000318 -0.002479 -0.001032 +In 8.77376 11.75045 2.88095 -0.002479 0.000318 -0.001032 +In 11.75045 2.88095 8.77376 0.000318 -0.001032 -0.002479 +In 8.77376 2.88095 11.75045 -0.002479 -0.001032 0.000318 +In 2.88095 11.75045 8.77376 -0.001032 0.000318 -0.002479 +In 2.88095 8.77376 11.75045 -0.001032 -0.002479 0.000318 +In 8.78583 5.82702 2.87699 0.001667 0.000625 0.000361 +In 8.78583 2.87699 5.82702 0.001667 0.000361 0.000625 +In 5.82702 8.78583 2.87699 0.000625 0.001667 0.000361 +In 5.82702 2.87699 8.78583 0.000625 0.000361 0.001667 +In 2.87699 8.78583 5.82702 0.000361 0.001667 0.000625 +In 2.87699 5.82702 8.78583 0.000361 0.000625 0.001667 +In 14.63928 14.63928 11.7168 -0.000373 -0.000373 -0.001307 +In 14.63928 11.7168 14.63928 -0.000373 -0.001307 -0.000373 +In 11.7168 14.63928 14.63928 -0.001307 -0.000373 -0.000373 +In 17.55202 8.78475 8.78475 0.000582 7.0e-5 7.0e-5 +In 14.65055 14.65055 5.85234 -0.000781 -0.000781 -0.000103 +In 14.65055 5.85234 14.65055 -0.000781 -0.000103 -0.000781 +In 8.78475 17.55202 8.78475 7.0e-5 0.000582 7.0e-5 +In 8.78475 8.78475 17.55202 7.0e-5 7.0e-5 0.000582 +In 5.85234 14.65055 14.65055 -0.000103 -0.000781 -0.000781 +In 14.64484 11.71603 2.92739 -0.000305 -0.000172 -0.000269 +In 11.71603 14.64484 2.92739 -0.000172 -0.000305 -0.000269 +In 14.64484 2.92739 11.71603 -0.000305 -0.000269 -0.000172 +In 11.71603 2.92739 14.64484 -0.000172 -0.000269 -0.000305 +In 2.92739 14.64484 11.71603 -0.000269 -0.000305 -0.000172 +In 14.62628 5.85287 2.93112 0.000222 4.0e-5 -1.0e-5 +In 2.92739 11.71603 14.64484 -0.000269 -0.000172 -0.000305 +In 14.62628 2.93112 5.85287 0.000222 -1.0e-5 4.0e-5 +In 5.85287 14.62628 2.93112 4.0e-5 0.000222 -1.0e-5 +In 2.93112 14.62628 5.85287 -1.0e-5 0.000222 4.0e-5 +In 5.85287 2.93112 14.62628 4.0e-5 -1.0e-5 0.000222 +In 2.93112 5.85287 14.62628 -1.0e-5 4.0e-5 0.000222 +In 11.71009 2.91979 2.91979 -0.001477 0.00126 0.00126 +In 2.91979 11.71009 2.91979 0.00126 -0.001477 0.00126 +In 2.91979 2.91979 11.71009 0.00126 0.00126 -0.001477 +In 5.84571 2.94833 2.94833 4.0e-6 0.000798 0.000798 +In 2.94833 5.84571 2.94833 0.000798 4.0e-6 0.000798 +In 2.94833 2.94833 5.84571 0.000798 0.000798 4.0e-6 +In 17.55698 11.71549 11.71549 0.000497 -0.000586 -0.000586 +In 11.71549 17.55698 11.71549 -0.000586 0.000497 -0.000586 +In 11.71549 11.71549 17.55698 -0.000586 -0.000586 0.000497 +In 17.55283 11.71399 5.85119 0.001281 -0.000899 0.000852 +In 17.55283 5.85119 11.71399 0.001281 0.000852 -0.000899 +In 11.71399 17.55283 5.85119 -0.000899 0.001281 0.000852 +In 11.71399 5.85119 17.55283 -0.000899 0.000852 0.001281 +In 5.85119 17.55283 11.71399 0.000852 0.001281 -0.000899 +In 17.54912 5.85176 5.85176 0.002496 7.0e-6 7.0e-6 +In 5.85119 11.71399 17.55283 0.000852 -0.000899 0.001281 +In 5.85176 17.54912 5.85176 7.0e-6 0.002496 7.0e-6 +In 5.85176 5.85176 17.54912 7.0e-6 7.0e-6 0.002496 +In 17.554 14.64966 8.78133 0.001343 -0.00041 -4.8e-5 +In 14.64966 17.554 8.78133 -0.00041 0.001343 -4.8e-5 +In 17.554 8.78133 14.64966 0.001343 -4.8e-5 -0.00041 +In 14.64966 8.78133 17.554 -0.00041 -4.8e-5 0.001343 +In 8.78133 17.554 14.64966 -4.8e-5 0.001343 -0.00041 +In 8.78133 14.64966 17.554 -4.8e-5 -0.00041 0.001343 +In 17.55237 8.78176 2.91568 0.001675 -0.001355 0.001627 +In 17.55237 2.91568 8.78176 0.001675 0.001627 -0.001355 +In 8.78176 17.55237 2.91568 -0.001355 0.001675 0.001627 +In 2.91568 17.55237 8.78176 0.001627 0.001675 -0.001355 +In 8.78176 2.91568 17.55237 -0.001355 0.001627 0.001675 +In 2.91568 8.78176 17.55237 0.001627 -0.001355 0.001675 +In 0.00537 14.6416 14.6416 -0.00047 -0.000208 -0.000208 +In 14.6416 0.00537 14.6416 -0.000208 -0.00047 -0.000208 +In 14.6416 14.6416 0.00537 -0.000208 -0.000208 -0.00047 +In 0.00674 14.64224 2.92993 -1.9e-5 0.000358 8.1e-5 +In 14.64224 0.00674 2.92993 0.000358 -1.9e-5 8.1e-5 +In 0.00674 2.92993 14.64224 -1.9e-5 8.1e-5 0.000358 +In 14.64224 2.92993 0.00674 0.000358 8.1e-5 -1.9e-5 +In 2.92993 0.00674 14.64224 8.1e-5 -1.9e-5 0.000358 +In 2.92993 14.64224 0.00674 8.1e-5 0.000358 -1.9e-5 +In 0.00578 2.93043 2.93043 0.000666 0.000419 0.000419 +In 2.93043 0.00578 2.93043 0.000419 0.000666 0.000419 +In 2.93043 2.93043 0.00578 0.000419 0.000419 0.000666 +In 0.00249 0.00249 11.71551 0.00027 0.00027 -0.001127 +In 0.00249 11.71551 0.00249 0.00027 -0.001127 0.00027 +In 11.71551 0.00249 0.00249 -0.001127 0.00027 0.00027 +In 0.01373 0.01373 5.85355 -0.000484 -0.000484 -6.2e-5 +In 0.01373 5.85355 0.01373 -0.000484 -6.2e-5 -0.000484 +In 5.85355 0.01373 0.01373 -6.2e-5 -0.000484 -0.000484 +In 0.0049 0.0049 0.0049 0.000533 0.000533 0.000533 +P 8.10589 8.10589 8.10589 0.001165 0.001165 0.001165 +P 10.24752 10.24752 10.24752 0.000467 0.000467 0.000467 +P 10.21253 7.37951 7.37951 -0.002059 0.003232 0.003232 +P 7.37951 10.21253 7.37951 0.003232 -0.002059 0.003232 +P 7.37951 7.37951 10.21253 0.003232 0.003232 -0.002059 +P 13.1931 10.25896 7.32141 0.000132 -0.000665 -0.001384 +P 13.1931 7.32141 10.25896 0.000132 -0.001384 -0.000665 +P 10.25896 13.1931 7.32141 -0.000665 0.000132 -0.001384 +P 10.25896 7.32141 13.1931 -0.000665 -0.001384 0.000132 +P 7.32141 13.1931 10.25896 -0.001384 0.000132 -0.000665 +P 7.32141 10.25896 13.1931 -0.001384 -0.000665 0.000132 +P 10.33871 10.33871 4.29579 -0.00109 -0.00109 0.001722 +P 10.33871 4.29579 10.33871 -0.00109 0.001722 -0.00109 +P 4.29579 10.33871 10.33871 0.001722 -0.00109 -0.00109 +P 7.30742 7.30742 4.30975 0.001123 0.001123 0.002093 +P 7.30742 4.30975 7.30742 0.001123 0.002093 0.001123 +P 4.30975 7.30742 7.30742 0.002093 0.001123 0.001123 +P 13.17678 13.17678 10.25454 -0.000498 -0.000498 -0.001019 +P 13.17678 10.25454 13.17678 -0.000498 -0.001019 -0.000498 +P 10.25454 13.17678 13.17678 -0.001019 -0.000498 -0.000498 +P 13.15741 7.31927 4.40215 0.000175 0.000521 -1.5e-5 +P 13.15741 4.40215 7.31927 0.000175 -1.5e-5 0.000521 +P 7.31927 13.15741 4.40215 0.000521 0.000175 -1.5e-5 +P 4.40215 13.15741 7.31927 -1.5e-5 0.000175 0.000521 +P 7.31927 4.40215 13.15741 0.000521 -1.5e-5 0.000175 +P 4.40215 7.31927 13.15741 -1.5e-5 0.000521 0.000175 +P 10.22412 4.37575 4.37575 0.001237 0.001199 0.001199 +P 4.37575 10.22412 4.37575 0.001199 0.001237 0.001199 +P 4.37575 4.37575 10.22412 0.001199 0.001199 0.001237 +P 16.09976 10.25102 10.25102 -0.001087 -0.000455 -0.000455 +P 10.25102 16.09976 10.25102 -0.000455 -0.001087 -0.000455 +P 10.25102 10.25102 16.09976 -0.000455 -0.000455 -0.001087 +P 16.09464 7.31876 7.31876 -0.000421 -0.000366 -0.000366 +P 13.18958 13.18958 4.38727 -0.000198 -0.000198 -0.000443 +P 13.18958 4.38727 13.18958 -0.000198 -0.000443 -0.000198 +P 7.31876 16.09464 7.31876 -0.000366 -0.000421 -0.000366 +P 7.31876 7.31876 16.09464 -0.000366 -0.000366 -0.000421 +P 4.38727 13.18958 13.18958 -0.000443 -0.000198 -0.000198 +P 10.25087 7.31935 1.45079 -0.000425 -0.000139 -6.4e-5 +P 7.31935 10.25087 1.45079 -0.000139 -0.000425 -6.4e-5 +P 10.25087 1.45079 7.31935 -0.000425 -6.4e-5 -0.000139 +P 7.31935 1.45079 10.25087 -0.000139 -6.4e-5 -0.000425 +P 1.45079 10.25087 7.31935 -6.4e-5 -0.000425 -0.000139 +P 1.45079 7.31935 10.25087 -6.4e-5 -0.000139 -0.000425 +P 4.44412 4.44412 4.44412 -0.003161 -0.003161 -0.003161 +P 16.10174 13.18118 7.31786 -0.000279 -0.000757 0.000485 +P 13.18118 16.10174 7.31786 -0.000757 -0.000279 0.000485 +P 16.10174 7.31786 13.18118 -0.000279 0.000485 -0.000757 +P 13.18118 7.31786 16.10174 -0.000757 0.000485 -0.000279 +P 7.31786 16.10174 13.18118 0.000485 -0.000279 -0.000757 +P 7.31786 13.18118 16.10174 0.000485 -0.000757 -0.000279 +P 16.09791 10.24366 4.3883 -0.000506 5.3e-5 4.4e-5 +P 16.09791 4.3883 10.24366 -0.000506 4.4e-5 5.3e-5 +P 10.24366 16.09791 4.3883 5.3e-5 -0.000506 4.4e-5 +P 10.24366 4.3883 16.09791 5.3e-5 4.4e-5 -0.000506 +P 4.3883 16.09791 10.24366 4.4e-5 -0.000506 5.3e-5 +P 4.3883 10.24366 16.09791 4.4e-5 5.3e-5 -0.000506 +P 13.19691 10.25768 1.44493 -0.001113 -0.000407 0.000996 +P 10.25768 13.19691 1.44493 -0.000407 -0.001113 0.000996 +P 13.19691 1.44493 10.25768 -0.001113 0.000996 -0.000407 +P 10.25768 1.44493 13.19691 -0.000407 0.000996 -0.001113 +P 1.44493 13.19691 10.25768 0.000996 -0.001113 -0.000407 +P 1.44493 10.25768 13.19691 0.000996 -0.000407 -0.001113 +P 7.30645 4.37397 1.44323 0.001892 0.001045 0.000138 +P 7.30645 1.44323 4.37397 0.001892 0.000138 0.001045 +P 4.37397 7.30645 1.44323 0.001045 0.001892 0.000138 +P 4.37397 1.44323 7.30645 0.001045 0.000138 0.001892 +P 1.44323 7.30645 4.37397 0.000138 0.001892 0.001045 +P 1.44323 4.37397 7.30645 0.000138 0.001045 0.001892 +P 16.10197 13.17982 13.17982 2.6e-5 -0.000442 -0.000442 +P 13.17982 16.10197 13.17982 -0.000442 2.6e-5 -0.000442 +P 13.17982 13.17982 16.10197 -0.000442 -0.000442 2.6e-5 +P 16.09037 4.38904 4.38904 -0.000587 0.000945 0.000945 +P 4.38904 16.09037 4.38904 0.000945 -0.000587 0.000945 +P 4.38904 4.38904 16.09037 0.000945 0.000945 -0.000587 +P 13.1687 4.39101 1.46376 -0.000131 -0.000142 0.000692 +P 13.1687 1.46376 4.39101 -0.000131 0.000692 -0.000142 +P 4.39101 13.1687 1.46376 -0.000142 -0.000131 0.000692 +P 1.46376 13.1687 4.39101 0.000692 -0.000131 -0.000142 +P 4.39101 1.46376 13.1687 -0.000142 0.000692 -0.000131 +P 1.46376 4.39101 13.1687 0.000692 -0.000142 -0.000131 +P 16.10117 16.10117 10.25399 -2.0e-5 -2.0e-5 -0.001122 +P 16.10117 10.25399 16.10117 -2.0e-5 -0.001122 -2.0e-5 +P 10.25399 16.10117 16.10117 -0.001122 -2.0e-5 -2.0e-5 +P 16.09254 7.31276 1.46442 -0.000134 0.000786 0.00056 +P 16.09254 1.46442 7.31276 -0.000134 0.00056 0.000786 +P 7.31276 16.09254 1.46442 0.000786 -0.000134 0.00056 +P 1.46442 16.09254 7.31276 0.00056 -0.000134 0.000786 +P 7.31276 1.46442 16.09254 0.000786 0.00056 -0.000134 +P 1.46442 7.31276 16.09254 0.00056 0.000786 -0.000134 +P 10.24325 1.45991 1.45991 0.000287 0.000336 0.000336 +P 1.45991 10.24325 1.45991 0.000336 0.000287 0.000336 +P 1.45991 1.45991 10.24325 0.000336 0.000336 0.000287 +P 16.11201 16.11201 4.39129 -0.000736 -0.000736 0.000349 +P 16.11201 4.39129 16.11201 -0.000736 0.000349 -0.000736 +P 16.10579 13.1796 1.46711 -6.8e-5 -0.000146 -0.000252 +P 13.1796 16.10579 1.46711 -0.000146 -6.8e-5 -0.000252 +P 4.39129 16.11201 16.11201 0.000349 -0.000736 -0.000736 +P 16.10579 1.46711 13.1796 -6.8e-5 -0.000252 -0.000146 +P 13.1796 1.46711 16.10579 -0.000146 -0.000252 -6.8e-5 +P 1.46711 16.10579 13.1796 -0.000252 -6.8e-5 -0.000146 +P 1.46711 13.1796 16.10579 -0.000252 -0.000146 -6.8e-5 +P 4.39389 1.47866 1.47866 0.000374 -0.000973 -0.000973 +P 1.47866 4.39389 1.47866 -0.000973 0.000374 -0.000973 +P 1.47866 1.47866 4.39389 -0.000973 -0.000973 0.000374 +P 16.10376 16.10376 16.10376 8.7e-5 8.7e-5 8.7e-5 +P 16.10483 1.4685 1.4685 -0.000102 4.4e-5 4.4e-5 +P 1.4685 16.10483 1.4685 4.4e-5 -0.000102 4.4e-5 +P 1.4685 1.4685 16.10483 4.4e-5 4.4e-5 -0.000102 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55639694 stress="-7.09785 0.56472 0.56472 0.56472 -7.09785 0.56472 0.56472 0.56472 -7.09785" pbc="T T T" +In 11.19544 8.19227 8.19227 -0.03469 0.001729 0.001729 +In 8.19227 11.19544 8.19227 0.001729 -0.03469 0.001729 +In 8.19227 8.19227 11.19544 0.001729 0.001729 -0.03469 +In 8.20407 8.20407 5.29252 -0.00465 -0.00465 0.00318 +In 8.20407 5.29252 8.20407 -0.00465 0.00318 -0.00465 +In 5.29252 8.20407 8.20407 0.00318 -0.00465 -0.00465 +In 11.34071 11.34071 11.34071 0.030662 0.030662 0.030662 +In 11.11911 11.11911 5.24687 0.004914 0.004914 -0.003443 +In 11.11911 5.24687 11.11911 0.004914 -0.003443 0.004914 +In 5.24687 11.11911 11.11911 -0.003443 0.004914 0.004914 +In 11.11433 5.18454 5.18454 0.026101 -0.013441 -0.013441 +In 5.18454 11.11433 5.18454 -0.013441 0.026101 -0.013441 +In 5.18454 5.18454 11.11433 -0.013441 -0.013441 0.026101 +In 5.26968 5.26968 5.26968 -0.004477 -0.004477 -0.004477 +In 14.06511 11.12304 8.20039 0.000413 0.003426 -0.000459 +In 14.06511 8.20039 11.12304 0.000413 -0.000459 0.003426 +In 11.12304 14.06511 8.20039 0.003426 0.000413 -0.000459 +In 11.12304 8.20039 14.06511 0.003426 -0.000459 0.000413 +In 8.20039 14.06511 11.12304 -0.000459 0.000413 0.003426 +In 8.20039 11.12304 14.06511 -0.000459 0.003426 0.000413 +In 14.03882 8.17976 5.25875 0.0018 0.001338 0.000873 +In 14.03882 5.25875 8.17976 0.0018 0.000873 0.001338 +In 8.17976 14.03882 5.25875 0.001338 0.0018 0.000873 +In 5.25875 14.03882 8.17976 0.000873 0.0018 0.001338 +In 8.17976 5.25875 14.03882 0.001338 0.000873 0.0018 +In 5.25875 8.17976 14.03882 0.000873 0.001338 0.0018 +In 11.12057 8.18598 2.34218 0.002021 0.001005 -0.003011 +In 8.18598 11.12057 2.34218 0.001005 0.002021 -0.003011 +In 11.12057 2.34218 8.18598 0.002021 -0.003011 0.001005 +In 8.18598 2.34218 11.12057 0.001005 -0.003011 0.002021 +In 2.34218 11.12057 8.18598 -0.003011 0.002021 0.001005 +In 2.34218 8.18598 11.12057 -0.003011 0.001005 0.002021 +In 8.18208 5.26715 2.33704 0.001591 0.002468 -0.003391 +In 8.18208 2.33704 5.26715 0.001591 -0.003391 0.002468 +In 5.26715 8.18208 2.33704 0.002468 0.001591 -0.003391 +In 5.26715 2.33704 8.18208 0.002468 -0.003391 0.001591 +In 2.33704 8.18208 5.26715 -0.003391 0.001591 0.002468 +In 2.33704 5.26715 8.18208 -0.003391 0.002468 0.001591 +In 14.09773 14.09773 11.13602 -0.002181 -0.002181 0.01578 +In 14.09773 11.13602 14.09773 -0.002181 0.01578 -0.002181 +In 11.13602 14.09773 14.09773 0.01578 -0.002181 -0.002181 +In 16.97707 8.18929 8.18929 -0.002813 0.000583 0.000583 +In 14.04944 14.04944 5.26749 0.000239 0.000239 -0.000235 +In 14.04944 5.26749 14.04944 0.000239 -0.000235 0.000239 +In 8.18929 16.97707 8.18929 0.000583 -0.002813 0.000583 +In 8.18929 8.18929 16.97707 0.000583 0.000583 -0.002813 +In 5.26749 14.04944 14.04944 -0.000235 0.000239 0.000239 +In 14.04947 11.11982 2.33969 -0.000464 0.001108 -0.000296 +In 11.11982 14.04947 2.33969 0.001108 -0.000464 -0.000296 +In 14.04947 2.33969 11.11982 -0.000464 -0.000296 0.001108 +In 11.11982 2.33969 14.04947 0.001108 -0.000296 -0.000464 +In 2.33969 14.04947 11.11982 -0.000296 -0.000464 0.001108 +In 14.05206 5.26141 2.32799 -0.00194 -0.006399 0.001611 +In 2.33969 11.11982 14.04947 -0.000296 0.001108 -0.000464 +In 14.05206 2.32799 5.26141 -0.00194 0.001611 -0.006399 +In 5.26141 14.05206 2.32799 -0.006399 -0.00194 0.001611 +In 2.32799 14.05206 5.26141 0.001611 -0.00194 -0.006399 +In 5.26141 2.32799 14.05206 -0.006399 0.001611 -0.00194 +In 2.32799 5.26141 14.05206 0.001611 -0.006399 -0.00194 +In 11.12283 2.30901 2.30901 0.012893 -0.001365 -0.001365 +In 2.30901 11.12283 2.30901 -0.001365 0.012893 -0.001365 +In 2.30901 2.30901 11.12283 -0.001365 -0.001365 0.012893 +In 5.26433 2.34018 2.34018 -0.001108 -0.000807 -0.000807 +In 2.34018 5.26433 2.34018 -0.000807 -0.001108 -0.000807 +In 2.34018 2.34018 5.26433 -0.000807 -0.000807 -0.001108 +In 16.98304 11.12602 11.12602 -0.002967 0.000711 0.000711 +In 11.12602 16.98304 11.12602 0.000711 -0.002967 0.000711 +In 11.12602 11.12602 16.98304 0.000711 0.000711 -0.002967 +In 16.97235 11.11547 5.26381 0.000615 0.002616 0.000554 +In 16.97235 5.26381 11.11547 0.000615 0.000554 0.002616 +In 11.11547 16.97235 5.26381 0.002616 0.000615 0.000554 +In 11.11547 5.26381 16.97235 0.002616 0.000554 0.000615 +In 5.26381 16.97235 11.11547 0.000554 0.000615 0.002616 +In 16.96476 5.25986 5.25986 -0.001834 0.002273 0.002273 +In 5.26381 11.11547 16.97235 0.000554 0.002616 0.000615 +In 5.25986 16.96476 5.25986 0.002273 -0.001834 0.002273 +In 5.25986 5.25986 16.96476 0.002273 0.002273 -0.001834 +In 16.98247 14.04818 8.19095 -0.001152 -0.001124 0.001026 +In 14.04818 16.98247 8.19095 -0.001124 -0.001152 0.001026 +In 16.98247 8.19095 14.04818 -0.001152 0.001026 -0.001124 +In 14.04818 8.19095 16.98247 -0.001124 0.001026 -0.001152 +In 8.19095 16.98247 14.04818 0.001026 -0.001152 -0.001124 +In 8.19095 14.04818 16.98247 0.001026 -0.001124 -0.001152 +In 16.97215 8.18896 2.34224 -0.000598 0.000444 0.000402 +In 16.97215 2.34224 8.18896 -0.000598 0.000402 0.000444 +In 8.18896 16.97215 2.34224 0.000444 -0.000598 0.000402 +In 2.34224 16.97215 8.18896 0.000402 -0.000598 0.000444 +In 8.18896 2.34224 16.97215 0.000444 0.000402 -0.000598 +In 2.34224 8.18896 16.97215 0.000402 0.000444 -0.000598 +In 16.98655 14.05553 14.05553 -0.004265 0.000438 0.000438 +In 14.05553 16.98655 14.05553 0.000438 -0.004265 0.000438 +In 14.05553 14.05553 16.98655 0.000438 0.000438 -0.004265 +In 16.97367 14.05038 2.34189 0.002567 0.001123 -0.002502 +In 14.05038 16.97367 2.34189 0.001123 0.002567 -0.002502 +In 16.97367 2.34189 14.05038 0.002567 -0.002502 0.001123 +In 14.05038 2.34189 16.97367 0.001123 -0.002502 0.002567 +In 2.34189 16.97367 14.05038 -0.002502 0.002567 0.001123 +In 2.34189 14.05038 16.97367 -0.002502 0.001123 0.002567 +In 16.97569 2.33834 2.33834 -0.001094 -0.001401 -0.001401 +In 2.33834 16.97569 2.33834 -0.001401 -0.001094 -0.001401 +In 2.33834 2.33834 16.97569 -0.001401 -0.001401 -0.001094 +In 16.97917 16.97917 11.12477 0.00087 0.00087 0.009361 +In 16.97917 11.12477 16.97917 0.00087 0.009361 0.00087 +In 11.12477 16.97917 16.97917 0.009361 0.00087 0.00087 +In 16.97606 16.97606 5.26508 -0.000162 -0.000162 -0.004542 +In 16.97606 5.26508 16.97606 -0.000162 -0.004542 -0.000162 +In 5.26508 16.97606 16.97606 -0.004542 -0.000162 -0.000162 +In 16.97662 16.97662 16.97662 0.000284 0.000284 0.000284 +P 8.58072 8.58072 8.58072 0.065886 0.065886 0.065886 +P 9.88956 9.88956 9.88956 -0.069026 -0.069026 -0.069026 +P 9.72827 6.66564 6.66564 -0.033459 0.023997 0.023997 +P 6.66564 9.72827 6.66564 0.023997 -0.033459 0.023997 +P 6.66564 6.66564 9.72827 0.023997 0.023997 -0.033459 +P 12.59678 9.68321 6.71935 -0.004447 -0.003762 0.002744 +P 12.59678 6.71935 9.68321 -0.004447 0.002744 -0.003762 +P 9.68321 12.59678 6.71935 -0.003762 -0.004447 0.002744 +P 9.68321 6.71935 12.59678 -0.003762 0.002744 -0.004447 +P 6.71935 12.59678 9.68321 0.002744 -0.004447 -0.003762 +P 6.71935 9.68321 12.59678 0.002744 -0.003762 -0.004447 +P 9.65475 9.65475 3.79956 0.000357 0.000357 0.002163 +P 9.65475 3.79956 9.65475 0.000357 0.002163 0.000357 +P 3.79956 9.65475 9.65475 0.002163 0.000357 0.000357 +P 6.73724 6.73724 3.81398 -0.000562 -0.000562 -0.000348 +P 6.73724 3.81398 6.73724 -0.000562 -0.000348 -0.000562 +P 3.81398 6.73724 6.73724 -0.000348 -0.000562 -0.000562 +P 12.6494 12.6494 9.65257 -0.006694 -0.006694 -0.003285 +P 12.6494 9.65257 12.6494 -0.006694 -0.003285 -0.006694 +P 9.65257 12.6494 12.6494 -0.003285 -0.006694 -0.006694 +P 12.58663 6.71122 3.78938 -0.008496 0.00127 0.006098 +P 12.58663 3.78938 6.71122 -0.008496 0.006098 0.00127 +P 6.71122 12.58663 3.78938 0.00127 -0.008496 0.006098 +P 3.78938 12.58663 6.71122 0.006098 -0.008496 0.00127 +P 6.71122 3.78938 12.58663 0.00127 0.006098 -0.008496 +P 3.78938 6.71122 12.58663 0.006098 0.00127 -0.008496 +P 9.63641 3.74631 3.74631 -0.006795 0.011273 0.011273 +P 3.74631 9.63641 3.74631 0.011273 -0.006795 0.011273 +P 3.74631 3.74631 9.63641 0.011273 0.011273 -0.006795 +P 15.52226 9.65962 9.65962 0.000195 -0.000825 -0.000825 +P 9.65962 15.52226 9.65962 -0.000825 0.000195 -0.000825 +P 9.65962 9.65962 15.52226 -0.000825 -0.000825 0.000195 +P 15.50643 6.72843 6.72843 0.001707 -4.5e-5 -4.5e-5 +P 12.58881 12.58881 3.79976 -0.00166 -0.00166 0.000606 +P 12.58881 3.79976 12.58881 -0.00166 0.000606 -0.00166 +P 6.72843 15.50643 6.72843 -4.5e-5 0.001707 -4.5e-5 +P 6.72843 6.72843 15.50643 -4.5e-5 -4.5e-5 0.001707 +P 3.79976 12.58881 12.58881 0.000606 -0.00166 -0.00166 +P 9.65434 6.72703 0.87609 -0.002036 -0.000377 0.002453 +P 6.72703 9.65434 0.87609 -0.000377 -0.002036 0.002453 +P 9.65434 0.87609 6.72703 -0.002036 0.002453 -0.000377 +P 6.72703 0.87609 9.65434 -0.000377 0.002453 -0.002036 +P 0.87609 9.65434 6.72703 0.002453 -0.002036 -0.000377 +P 0.87609 6.72703 9.65434 0.002453 -0.000377 -0.002036 +P 3.8053 3.8053 3.8053 0.002778 0.002778 0.002778 +P 15.51607 12.58729 6.72908 -0.000265 -0.00068 -0.00156 +P 12.58729 15.51607 6.72908 -0.00068 -0.000265 -0.00156 +P 15.51607 6.72908 12.58729 -0.000265 -0.00156 -0.00068 +P 12.58729 6.72908 15.51607 -0.00068 -0.00156 -0.000265 +P 6.72908 15.51607 12.58729 -0.00156 -0.000265 -0.00068 +P 6.72908 12.58729 15.51607 -0.00156 -0.00068 -0.000265 +P 15.50552 9.65139 3.80418 -0.001939 -0.000813 0.001162 +P 15.50552 3.80418 9.65139 -0.001939 0.001162 -0.000813 +P 9.65139 15.50552 3.80418 -0.000813 -0.001939 0.001162 +P 9.65139 3.80418 15.50552 -0.000813 0.001162 -0.001939 +P 3.80418 15.50552 9.65139 0.001162 -0.001939 -0.000813 +P 3.80418 9.65139 15.50552 0.001162 -0.000813 -0.001939 +P 12.5839 9.65536 0.88027 -0.001389 -0.001124 0.002035 +P 9.65536 12.5839 0.88027 -0.001124 -0.001389 0.002035 +P 12.5839 0.88027 9.65536 -0.001389 0.002035 -0.001124 +P 9.65536 0.88027 12.5839 -0.001124 0.002035 -0.001389 +P 0.88027 12.5839 9.65536 0.002035 -0.001389 -0.001124 +P 0.88027 9.65536 12.5839 0.002035 -0.001124 -0.001389 +P 6.72247 3.80343 0.87102 -0.000502 -0.000504 0.001745 +P 6.72247 0.87102 3.80343 -0.000502 0.001745 -0.000504 +P 3.80343 6.72247 0.87102 -0.000504 -0.000502 0.001745 +P 3.80343 0.87102 6.72247 -0.000504 0.001745 -0.000502 +P 0.87102 6.72247 3.80343 0.001745 -0.000502 -0.000504 +P 0.87102 3.80343 6.72247 0.001745 -0.000504 -0.000502 +P 15.52522 12.59352 12.59352 -0.000784 -0.001147 -0.001147 +P 12.59352 15.52522 12.59352 -0.001147 -0.000784 -0.001147 +P 12.59352 12.59352 15.52522 -0.001147 -0.001147 -0.000784 +P 15.50596 3.79642 3.79642 -0.000847 0.001042 0.001042 +P 3.79642 15.50596 3.79642 0.001042 -0.000847 0.001042 +P 3.79642 3.79642 15.50596 0.001042 0.001042 -0.000847 +P 12.58184 3.79928 0.87009 -0.00253 0.001191 0.001378 +P 12.58184 0.87009 3.79928 -0.00253 0.001378 0.001191 +P 3.79928 12.58184 0.87009 0.001191 -0.00253 0.001378 +P 0.87009 12.58184 3.79928 0.001378 -0.00253 0.001191 +P 3.79928 0.87009 12.58184 0.001191 0.001378 -0.00253 +P 0.87009 3.79928 12.58184 0.001378 0.001191 -0.00253 +P 15.53224 15.53224 9.64624 -0.001537 -0.001537 -0.004258 +P 15.53224 9.64624 15.53224 -0.001537 -0.004258 -0.001537 +P 9.64624 15.53224 15.53224 -0.004258 -0.001537 -0.001537 +P 15.515 6.72653 0.87446 -0.001003 0.000753 0.000155 +P 15.515 0.87446 6.72653 -0.001003 0.000155 0.000753 +P 6.72653 15.515 0.87446 0.000753 -0.001003 0.000155 +P 0.87446 15.515 6.72653 0.000155 -0.001003 0.000753 +P 6.72653 0.87446 15.515 0.000753 0.000155 -0.001003 +P 0.87446 6.72653 15.515 0.000155 0.000753 -0.001003 +P 9.64579 0.86293 0.86293 -0.004575 0.001286 0.001286 +P 0.86293 9.64579 0.86293 0.001286 -0.004575 0.001286 +P 0.86293 0.86293 9.64579 0.001286 0.001286 -0.004575 +P 15.51221 15.51221 3.80472 -0.000367 -0.000367 0.000836 +P 15.51221 3.80472 15.51221 -0.000367 0.000836 -0.000367 +P 15.51433 12.58465 0.88031 -9.9e-5 -0.001518 -0.000118 +P 12.58465 15.51433 0.88031 -0.001518 -9.9e-5 -0.000118 +P 3.80472 15.51221 15.51221 0.000836 -0.000367 -0.000367 +P 15.51433 0.88031 12.58465 -9.9e-5 -0.000118 -0.001518 +P 12.58465 0.88031 15.51433 -0.001518 -0.000118 -9.9e-5 +P 0.88031 15.51433 12.58465 -0.000118 -9.9e-5 -0.001518 +P 0.88031 12.58465 15.51433 -0.000118 -0.001518 -9.9e-5 +P 3.80157 0.87687 0.87687 0.000692 -9.9e-5 -9.9e-5 +P 0.87687 3.80157 0.87687 -9.9e-5 0.000692 -9.9e-5 +P 0.87687 0.87687 3.80157 -9.9e-5 -9.9e-5 0.000692 +P 15.51418 15.51418 15.51418 5.4e-5 5.4e-5 5.4e-5 +P 15.51083 0.87638 0.87638 -0.001158 0.000155 0.000155 +P 0.87638 15.51083 0.87638 0.000155 -0.001158 0.000155 +P 0.87638 0.87638 15.51083 0.000155 0.000155 -0.001158 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55833732 stress="-7.05343 0.58153 0.58153 0.58153 -7.05343 0.58153 0.58153 0.58153 -7.05343" pbc="T T T" +In 11.19024 8.19023 8.19023 -0.002224 -0.000929 -0.000929 +In 8.19023 11.19024 8.19023 -0.000929 -0.002224 -0.000929 +In 8.19023 8.19023 11.19024 -0.000929 -0.000929 -0.002224 +In 8.20192 8.20192 5.29036 -0.002026 -0.002026 -0.000228 +In 8.20192 5.29036 8.20192 -0.002026 -0.000228 -0.002026 +In 5.29036 8.20192 8.20192 -0.000228 -0.002026 -0.002026 +In 11.34626 11.34626 11.34626 0.003844 0.003844 0.003844 +In 11.11981 11.11981 5.24667 0.000318 0.000318 -0.001206 +In 11.11981 5.24667 11.11981 0.000318 -0.001206 0.000318 +In 5.24667 11.11981 11.11981 -0.001206 0.000318 0.000318 +In 11.1164 5.18605 5.18605 0.00144 0.000898 0.000898 +In 5.18605 11.1164 5.18605 0.000898 0.00144 0.000898 +In 5.18605 5.18605 11.1164 0.000898 0.000898 0.00144 +In 5.26859 5.26859 5.26859 -0.001151 -0.001151 -0.001151 +In 14.06418 11.12256 8.19982 0.000215 0.000453 0.000335 +In 14.06418 8.19982 11.12256 0.000215 0.000335 0.000453 +In 11.12256 14.06418 8.19982 0.000453 0.000215 0.000335 +In 11.12256 8.19982 14.06418 0.000453 0.000335 0.000215 +In 8.19982 14.06418 11.12256 0.000335 0.000215 0.000453 +In 8.19982 11.12256 14.06418 0.000335 0.000453 0.000215 +In 14.0383 8.18082 5.26005 9.2e-5 4.5e-5 0.000122 +In 14.0383 5.26005 8.18082 9.2e-5 0.000122 4.5e-5 +In 8.18082 14.0383 5.26005 4.5e-5 9.2e-5 0.000122 +In 5.26005 14.0383 8.18082 0.000122 9.2e-5 4.5e-5 +In 8.18082 5.26005 14.0383 4.5e-5 0.000122 9.2e-5 +In 5.26005 8.18082 14.0383 0.000122 4.5e-5 9.2e-5 +In 11.11999 8.1869 2.34207 0.000457 -0.000572 -0.00069 +In 8.1869 11.11999 2.34207 -0.000572 0.000457 -0.00069 +In 11.11999 2.34207 8.1869 0.000457 -0.00069 -0.000572 +In 8.1869 2.34207 11.11999 -0.000572 -0.00069 0.000457 +In 2.34207 11.11999 8.1869 -0.00069 0.000457 -0.000572 +In 2.34207 8.1869 11.11999 -0.00069 -0.000572 0.000457 +In 8.18267 5.26711 2.33662 -0.000491 0.000688 -0.001676 +In 8.18267 2.33662 5.26711 -0.000491 -0.001676 0.000688 +In 5.26711 8.18267 2.33662 0.000688 -0.000491 -0.001676 +In 5.26711 2.33662 8.18267 0.000688 -0.001676 -0.000491 +In 2.33662 8.18267 5.26711 -0.001676 -0.000491 0.000688 +In 2.33662 5.26711 8.18267 -0.001676 0.000688 -0.000491 +In 14.09714 14.09714 11.13782 0.001843 0.001843 0.001045 +In 14.09714 11.13782 14.09714 0.001843 0.001045 0.001843 +In 11.13782 14.09714 14.09714 0.001045 0.001843 0.001843 +In 16.97632 8.18964 8.18964 7.7e-5 -0.000195 -0.000195 +In 14.04967 14.04967 5.26709 -0.000916 -0.000916 0.000246 +In 14.04967 5.26709 14.04967 -0.000916 0.000246 -0.000916 +In 8.18964 16.97632 8.18964 -0.000195 7.7e-5 -0.000195 +In 8.18964 8.18964 16.97632 -0.000195 -0.000195 7.7e-5 +In 5.26709 14.04967 14.04967 0.000246 -0.000916 -0.000916 +In 14.0495 11.11975 2.33956 -0.000839 4.0e-6 0.000449 +In 11.11975 14.0495 2.33956 4.0e-6 -0.000839 0.000449 +In 14.0495 2.33956 11.11975 -0.000839 0.000449 4.0e-6 +In 11.11975 2.33956 14.0495 4.0e-6 0.000449 -0.000839 +In 2.33956 14.0495 11.11975 0.000449 -0.000839 4.0e-6 +In 14.05088 5.2611 2.32923 -0.000434 0.000747 0.00027 +In 2.33956 11.11975 14.0495 0.000449 4.0e-6 -0.000839 +In 14.05088 2.32923 5.2611 -0.000434 0.00027 0.000747 +In 5.2611 14.05088 2.32923 0.000747 -0.000434 0.00027 +In 2.32923 14.05088 5.2611 0.00027 -0.000434 0.000747 +In 5.2611 2.32923 14.05088 0.000747 0.00027 -0.000434 +In 2.32923 5.2611 14.05088 0.00027 0.000747 -0.000434 +In 11.12281 2.31055 2.31055 0.000854 -0.001132 -0.001132 +In 2.31055 11.12281 2.31055 -0.001132 0.000854 -0.001132 +In 2.31055 2.31055 11.12281 -0.001132 -0.001132 0.000854 +In 5.26412 2.33986 2.33986 1.6e-5 -0.000183 -0.000183 +In 2.33986 5.26412 2.33986 -0.000183 1.6e-5 -0.000183 +In 2.33986 2.33986 5.26412 -0.000183 -0.000183 1.6e-5 +In 16.98267 11.12554 11.12554 -0.000701 0.000192 0.000192 +In 11.12554 16.98267 11.12554 0.000192 -0.000701 0.000192 +In 11.12554 11.12554 16.98267 0.000192 0.000192 -0.000701 +In 16.97242 11.11557 5.26407 0.000273 0.000637 0.000711 +In 16.97242 5.26407 11.11557 0.000273 0.000711 0.000637 +In 11.11557 16.97242 5.26407 0.000637 0.000273 0.000711 +In 11.11557 5.26407 16.97242 0.000637 0.000711 0.000273 +In 5.26407 16.97242 11.11557 0.000711 0.000273 0.000637 +In 16.96493 5.26056 5.26056 2.2e-5 0.000989 0.000989 +In 5.26407 11.11557 16.97242 0.000711 0.000637 0.000273 +In 5.26056 16.96493 5.26056 0.000989 2.2e-5 0.000989 +In 5.26056 5.26056 16.96493 0.000989 0.000989 2.2e-5 +In 16.98182 14.04824 8.19136 -0.000103 -0.001643 -0.000689 +In 14.04824 16.98182 8.19136 -0.001643 -0.000103 -0.000689 +In 16.98182 8.19136 14.04824 -0.000103 -0.000689 -0.001643 +In 14.04824 8.19136 16.98182 -0.001643 -0.000689 -0.000103 +In 8.19136 16.98182 14.04824 -0.000689 -0.000103 -0.001643 +In 8.19136 14.04824 16.98182 -0.000689 -0.001643 -0.000103 +In 16.97165 8.18889 2.34206 -0.000384 0.000176 -0.000191 +In 16.97165 2.34206 8.18889 -0.000384 -0.000191 0.000176 +In 8.18889 16.97165 2.34206 0.000176 -0.000384 -0.000191 +In 2.34206 16.97165 8.18889 -0.000191 -0.000384 0.000176 +In 8.18889 2.34206 16.97165 0.000176 -0.000191 -0.000384 +In 2.34206 8.18889 16.97165 -0.000191 0.000176 -0.000384 +In 16.98611 14.05571 14.05571 -0.000554 -0.000423 -0.000423 +In 14.05571 16.98611 14.05571 -0.000423 -0.000554 -0.000423 +In 14.05571 14.05571 16.98611 -0.000423 -0.000423 -0.000554 +In 16.97401 14.05023 2.3416 0.001195 -0.00034 0.000345 +In 14.05023 16.97401 2.3416 -0.00034 0.001195 0.000345 +In 16.97401 2.3416 14.05023 0.001195 0.000345 -0.00034 +In 14.05023 2.3416 16.97401 -0.00034 0.000345 0.001195 +In 2.3416 16.97401 14.05023 0.000345 0.001195 -0.00034 +In 2.3416 14.05023 16.97401 0.000345 -0.00034 0.001195 +In 16.97534 2.33834 2.33834 -0.000226 7.9e-5 7.9e-5 +In 2.33834 16.97534 2.33834 7.9e-5 -0.000226 7.9e-5 +In 2.33834 2.33834 16.97534 7.9e-5 7.9e-5 -0.000226 +In 16.97943 16.97943 11.12544 0.001585 0.001585 0.000115 +In 16.97943 11.12544 16.97943 0.001585 0.000115 0.001585 +In 11.12544 16.97943 16.97943 0.000115 0.001585 0.001585 +In 16.97583 16.97583 5.2648 9.9e-5 9.9e-5 0.000101 +In 16.97583 5.2648 16.97583 9.9e-5 0.000101 9.9e-5 +In 5.2648 16.97583 16.97583 0.000101 9.9e-5 9.9e-5 +In 16.97681 16.97681 16.97681 0.000376 0.000376 0.000376 +P 8.5898 8.5898 8.5898 0.004832 0.004832 0.004832 +P 9.89239 9.89239 9.89239 0.00022 0.00022 0.00022 +P 9.72213 6.66587 6.66587 6.7e-5 0.000799 0.000799 +P 6.66587 9.72213 6.66587 0.000799 6.7e-5 0.000799 +P 6.66587 6.66587 9.72213 0.000799 0.000799 6.7e-5 +P 12.59417 9.68224 6.72074 4.6e-5 -0.000887 0.000424 +P 12.59417 6.72074 9.68224 4.6e-5 0.000424 -0.000887 +P 9.68224 12.59417 6.72074 -0.000887 4.6e-5 0.000424 +P 9.68224 6.72074 12.59417 -0.000887 0.000424 4.6e-5 +P 6.72074 12.59417 9.68224 0.000424 4.6e-5 -0.000887 +P 6.72074 9.68224 12.59417 0.000424 -0.000887 4.6e-5 +P 9.65461 9.65461 3.8007 -0.001072 -0.001072 -0.001051 +P 9.65461 3.8007 9.65461 -0.001072 -0.001051 -0.001072 +P 3.8007 9.65461 9.65461 -0.001051 -0.001072 -0.001072 +P 6.73585 6.73585 3.8125 -0.00024 -0.00024 -0.001873 +P 6.73585 3.8125 6.73585 -0.00024 -0.001873 -0.00024 +P 3.8125 6.73585 6.73585 -0.001873 -0.00024 -0.00024 +P 12.64973 12.64973 9.65186 1.0e-6 1.0e-6 0.002163 +P 12.64973 9.65186 12.64973 1.0e-6 0.002163 1.0e-6 +P 9.65186 12.64973 12.64973 0.002163 1.0e-6 1.0e-6 +P 12.58562 6.71268 3.79045 0.000769 0.000584 -0.000701 +P 12.58562 3.79045 6.71268 0.000769 -0.000701 0.000584 +P 6.71268 12.58562 3.79045 0.000584 0.000769 -0.000701 +P 3.79045 12.58562 6.71268 -0.000701 0.000769 0.000584 +P 6.71268 3.79045 12.58562 0.000584 -0.000701 0.000769 +P 3.79045 6.71268 12.58562 -0.000701 0.000584 0.000769 +P 9.63664 3.7491 3.7491 -0.00137 -0.001266 -0.001266 +P 3.7491 9.63664 3.7491 -0.001266 -0.00137 -0.001266 +P 3.7491 3.7491 9.63664 -0.001266 -0.001266 -0.00137 +P 15.52129 9.65953 9.65953 0.000634 0.000174 0.000174 +P 9.65953 15.52129 9.65953 0.000174 0.000634 0.000174 +P 9.65953 9.65953 15.52129 0.000174 0.000174 0.000634 +P 15.50621 6.72878 6.72878 -9.5e-5 -0.000216 -0.000216 +P 12.58886 12.58886 3.7995 0.000369 0.000369 -0.000407 +P 12.58886 3.7995 12.58886 0.000369 -0.000407 0.000369 +P 6.72878 15.50621 6.72878 -0.000216 -9.5e-5 -0.000216 +P 6.72878 6.72878 15.50621 -0.000216 -0.000216 -9.5e-5 +P 3.7995 12.58886 12.58886 -0.000407 0.000369 0.000369 +P 9.65418 6.72746 0.87605 0.000456 -0.000487 0.000123 +P 6.72746 9.65418 0.87605 -0.000487 0.000456 0.000123 +P 9.65418 0.87605 6.72746 0.000456 0.000123 -0.000487 +P 6.72746 0.87605 9.65418 -0.000487 0.000123 0.000456 +P 0.87605 9.65418 6.72746 0.000123 0.000456 -0.000487 +P 0.87605 6.72746 9.65418 0.000123 -0.000487 0.000456 +P 3.80487 3.80487 3.80487 -0.001087 -0.001087 -0.001087 +P 15.51558 12.58705 6.72897 -0.000198 1.0e-6 -0.00017 +P 12.58705 15.51558 6.72897 1.0e-6 -0.000198 -0.00017 +P 15.51558 6.72897 12.58705 -0.000198 -0.00017 1.0e-6 +P 12.58705 6.72897 15.51558 1.0e-6 -0.00017 -0.000198 +P 6.72897 15.51558 12.58705 -0.00017 -0.000198 1.0e-6 +P 6.72897 12.58705 15.51558 -0.00017 1.0e-6 -0.000198 +P 15.50508 9.65136 3.8047 0.000254 0.000352 -0.000403 +P 15.50508 3.8047 9.65136 0.000254 -0.000403 0.000352 +P 9.65136 15.50508 3.8047 0.000352 0.000254 -0.000403 +P 9.65136 3.8047 15.50508 0.000352 -0.000403 0.000254 +P 3.8047 15.50508 9.65136 -0.000403 0.000254 0.000352 +P 3.8047 9.65136 15.50508 -0.000403 0.000352 0.000254 +P 12.5837 9.65534 0.88019 0.000365 -0.000248 -0.000247 +P 9.65534 12.5837 0.88019 -0.000248 0.000365 -0.000247 +P 12.5837 0.88019 9.65534 0.000365 -0.000247 -0.000248 +P 9.65534 0.88019 12.5837 -0.000248 -0.000247 0.000365 +P 0.88019 12.5837 9.65534 -0.000247 0.000365 -0.000248 +P 0.88019 9.65534 12.5837 -0.000247 -0.000248 0.000365 +P 6.72266 3.80322 0.87115 0.000153 -0.000448 -0.000682 +P 6.72266 0.87115 3.80322 0.000153 -0.000682 -0.000448 +P 3.80322 6.72266 0.87115 -0.000448 0.000153 -0.000682 +P 3.80322 0.87115 6.72266 -0.000448 -0.000682 0.000153 +P 0.87115 6.72266 3.80322 -0.000682 0.000153 -0.000448 +P 0.87115 3.80322 6.72266 -0.000682 -0.000448 0.000153 +P 15.5256 12.59334 12.59334 0.000414 0.000435 0.000435 +P 12.59334 15.5256 12.59334 0.000435 0.000414 0.000435 +P 12.59334 12.59334 15.5256 0.000435 0.000435 0.000414 +P 15.50612 3.79691 3.79691 -0.000796 0.000475 0.000475 +P 3.79691 15.50612 3.79691 0.000475 -0.000796 0.000475 +P 3.79691 3.79691 15.50612 0.000475 0.000475 -0.000796 +P 12.58143 3.7994 0.87034 1.9e-5 0.000709 0.000326 +P 12.58143 0.87034 3.7994 1.9e-5 0.000326 0.000709 +P 3.7994 12.58143 0.87034 0.000709 1.9e-5 0.000326 +P 0.87034 12.58143 3.7994 0.000326 1.9e-5 0.000709 +P 3.7994 0.87034 12.58143 0.000709 0.000326 1.9e-5 +P 0.87034 3.7994 12.58143 0.000326 0.000709 1.9e-5 +P 15.53175 15.53175 9.64722 0.001181 0.001181 -0.001365 +P 15.53175 9.64722 15.53175 0.001181 -0.001365 0.001181 +P 9.64722 15.53175 15.53175 -0.001365 0.001181 0.001181 +P 15.51409 6.72615 0.87456 -0.000734 0.000385 -0.000266 +P 15.51409 0.87456 6.72615 -0.000734 -0.000266 0.000385 +P 6.72615 15.51409 0.87456 0.000385 -0.000734 -0.000266 +P 0.87456 15.51409 6.72615 -0.000266 -0.000734 0.000385 +P 6.72615 0.87456 15.51409 0.000385 -0.000266 -0.000734 +P 0.87456 6.72615 15.51409 -0.000266 0.000385 -0.000734 +P 9.64589 0.86363 0.86363 -0.000842 0.000175 0.000175 +P 0.86363 9.64589 0.86363 0.000175 -0.000842 0.000175 +P 0.86363 0.86363 9.64589 0.000175 0.000175 -0.000842 +P 15.51222 15.51222 3.80419 -0.000422 -0.000422 0.000222 +P 15.51222 3.80419 15.51222 -0.000422 0.000222 -0.000422 +P 15.51421 12.58471 0.88023 -0.000372 -9.3e-5 0.000542 +P 12.58471 15.51421 0.88023 -9.3e-5 -0.000372 0.000542 +P 3.80419 15.51222 15.51222 0.000222 -0.000422 -0.000422 +P 15.51421 0.88023 12.58471 -0.000372 0.000542 -9.3e-5 +P 12.58471 0.88023 15.51421 -9.3e-5 0.000542 -0.000372 +P 0.88023 15.51421 12.58471 0.000542 -0.000372 -9.3e-5 +P 0.88023 12.58471 15.51421 0.000542 -9.3e-5 -0.000372 +P 3.80139 0.87663 0.87663 -9.8e-5 -6.1e-5 -6.1e-5 +P 0.87663 3.80139 0.87663 -6.1e-5 -9.8e-5 -6.1e-5 +P 0.87663 0.87663 3.80139 -6.1e-5 -6.1e-5 -9.8e-5 +P 15.51438 15.51438 15.51438 -0.000192 -0.000192 -0.000192 +P 15.51073 0.87636 0.87636 -0.000216 0.000234 0.000234 +P 0.87636 15.51073 0.87636 0.000234 -0.000216 0.000234 +P 0.87636 0.87636 15.51073 0.000234 0.000234 -0.000216 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55834599 stress="-7.05296 0.58036 0.58036 0.58036 -7.05296 0.58036 0.58036 0.58036 -7.05296" pbc="T T T" +In 11.19024 8.19011 8.19011 -0.003947 -0.000394 -0.000394 +In 8.19011 11.19024 8.19011 -0.000394 -0.003947 -0.000394 +In 8.19011 8.19011 11.19024 -0.000394 -0.000394 -0.003947 +In 8.20174 8.20174 5.29015 -0.001635 -0.001635 -0.000437 +In 8.20174 5.29015 8.20174 -0.001635 -0.000437 -0.001635 +In 5.29015 8.20174 8.20174 -0.000437 -0.001635 -0.001635 +In 11.34664 11.34664 11.34664 0.00447 0.00447 0.00447 +In 11.11975 11.11975 5.24667 0.000793 0.000793 -0.001524 +In 11.11975 5.24667 11.11975 0.000793 -0.001524 0.000793 +In 5.24667 11.11975 11.11975 -0.001524 0.000793 0.000793 +In 11.11662 5.18604 5.18604 -0.000713 0.001256 0.001256 +In 5.18604 11.11662 5.18604 0.001256 -0.000713 0.001256 +In 5.18604 5.18604 11.11662 0.001256 0.001256 -0.000713 +In 5.26851 5.26851 5.26851 -0.001343 -0.001343 -0.001343 +In 14.06406 11.12249 8.19984 0.000717 0.001037 0.000466 +In 14.06406 8.19984 11.12249 0.000717 0.000466 0.001037 +In 11.12249 14.06406 8.19984 0.001037 0.000717 0.000466 +In 11.12249 8.19984 14.06406 0.001037 0.000466 0.000717 +In 8.19984 14.06406 11.12249 0.000466 0.000717 0.001037 +In 8.19984 11.12249 14.06406 0.000466 0.001037 0.000717 +In 14.03823 8.18088 5.26013 0.000539 0.00023 -0.000346 +In 14.03823 5.26013 8.18088 0.000539 -0.000346 0.00023 +In 8.18088 14.03823 5.26013 0.00023 0.000539 -0.000346 +In 5.26013 14.03823 8.18088 -0.000346 0.000539 0.00023 +In 8.18088 5.26013 14.03823 0.00023 -0.000346 0.000539 +In 5.26013 8.18088 14.03823 -0.000346 0.00023 0.000539 +In 11.11997 8.18692 2.34212 0.000718 -0.000582 -0.00141 +In 8.18692 11.11997 2.34212 -0.000582 0.000718 -0.00141 +In 11.11997 2.34212 8.18692 0.000718 -0.00141 -0.000582 +In 8.18692 2.34212 11.11997 -0.000582 -0.00141 0.000718 +In 2.34212 11.11997 8.18692 -0.00141 0.000718 -0.000582 +In 2.34212 8.18692 11.11997 -0.00141 -0.000582 0.000718 +In 8.18276 5.26703 2.33661 -0.000893 0.000494 -0.002478 +In 8.18276 2.33661 5.26703 -0.000893 -0.002478 0.000494 +In 5.26703 8.18276 2.33661 0.000494 -0.000893 -0.002478 +In 5.26703 2.33661 8.18276 0.000494 -0.002478 -0.000893 +In 2.33661 8.18276 5.26703 -0.002478 -0.000893 0.000494 +In 2.33661 5.26703 8.18276 -0.002478 0.000494 -0.000893 +In 14.09729 14.09729 11.13779 0.001583 0.001583 0.001039 +In 14.09729 11.13779 14.09729 0.001583 0.001039 0.001583 +In 11.13779 14.09729 14.09729 0.001039 0.001583 0.001583 +In 16.97625 8.18964 8.18964 0.000633 -0.000134 -0.000134 +In 14.04966 14.04966 5.26711 -0.000598 -0.000598 -4.2e-5 +In 14.04966 5.26711 14.04966 -0.000598 -4.2e-5 -0.000598 +In 8.18964 16.97625 8.18964 -0.000134 0.000633 -0.000134 +In 8.18964 8.18964 16.97625 -0.000134 -0.000134 0.000633 +In 5.26711 14.04966 14.04966 -4.2e-5 -0.000598 -0.000598 +In 14.04949 11.11972 2.33956 -0.000511 0.000266 0.000148 +In 11.11972 14.04949 2.33956 0.000266 -0.000511 0.000148 +In 14.04949 2.33956 11.11972 -0.000511 0.000148 0.000266 +In 11.11972 2.33956 14.04949 0.000266 0.000148 -0.000511 +In 2.33956 14.04949 11.11972 0.000148 -0.000511 0.000266 +In 14.05079 5.26123 2.32931 0.000277 -0.000107 -0.000363 +In 2.33956 11.11972 14.04949 0.000148 0.000266 -0.000511 +In 14.05079 2.32931 5.26123 0.000277 -0.000363 -0.000107 +In 5.26123 14.05079 2.32931 -0.000107 0.000277 -0.000363 +In 2.32931 14.05079 5.26123 -0.000363 0.000277 -0.000107 +In 5.26123 2.32931 14.05079 -0.000107 -0.000363 0.000277 +In 2.32931 5.26123 14.05079 -0.000363 -0.000107 0.000277 +In 11.12266 2.31064 2.31064 0.00168 -0.001912 -0.001912 +In 2.31064 11.12266 2.31064 -0.001912 0.00168 -0.001912 +In 2.31064 2.31064 11.12266 -0.001912 -0.001912 0.00168 +In 5.26417 2.33983 2.33983 -0.000344 -0.000508 -0.000508 +In 2.33983 5.26417 2.33983 -0.000508 -0.000344 -0.000508 +In 2.33983 2.33983 5.26417 -0.000508 -0.000508 -0.000344 +In 16.98261 11.12551 11.12551 -0.000281 0.000542 0.000542 +In 11.12551 16.98261 11.12551 0.000542 -0.000281 0.000542 +In 11.12551 11.12551 16.98261 0.000542 0.000542 -0.000281 +In 16.97243 11.11561 5.26411 5.2e-5 0.000505 0.000149 +In 16.97243 5.26411 11.11561 5.2e-5 0.000149 0.000505 +In 11.11561 16.97243 5.26411 0.000505 5.2e-5 0.000149 +In 11.11561 5.26411 16.97243 0.000505 0.000149 5.2e-5 +In 5.26411 16.97243 11.11561 0.000149 5.2e-5 0.000505 +In 16.96493 5.26064 5.26064 0.000334 0.000229 0.000229 +In 5.26411 11.11561 16.97243 0.000149 0.000505 5.2e-5 +In 5.26064 16.96493 5.26064 0.000229 0.000334 0.000229 +In 5.26064 5.26064 16.96493 0.000229 0.000229 0.000334 +In 16.98176 14.04821 8.19136 3.0e-5 -0.001203 -0.000706 +In 14.04821 16.98176 8.19136 -0.001203 3.0e-5 -0.000706 +In 16.98176 8.19136 14.04821 3.0e-5 -0.000706 -0.001203 +In 14.04821 8.19136 16.98176 -0.001203 -0.000706 3.0e-5 +In 8.19136 16.98176 14.04821 -0.000706 3.0e-5 -0.001203 +In 8.19136 14.04821 16.98176 -0.000706 -0.001203 3.0e-5 +In 16.97162 8.1889 2.34201 -0.000559 0.000248 -0.000606 +In 16.97162 2.34201 8.1889 -0.000559 -0.000606 0.000248 +In 8.1889 16.97162 2.34201 0.000248 -0.000559 -0.000606 +In 2.34201 16.97162 8.1889 -0.000606 -0.000559 0.000248 +In 8.1889 2.34201 16.97162 0.000248 -0.000606 -0.000559 +In 2.34201 8.1889 16.97162 -0.000606 0.000248 -0.000559 +In 16.98615 14.05567 14.05567 -0.000606 6.7e-5 6.7e-5 +In 14.05567 16.98615 14.05567 6.7e-5 -0.000606 6.7e-5 +In 14.05567 14.05567 16.98615 6.7e-5 6.7e-5 -0.000606 +In 16.97405 14.05015 2.34164 0.001028 4.8e-5 0.000129 +In 14.05015 16.97405 2.34164 4.8e-5 0.001028 0.000129 +In 16.97405 2.34164 14.05015 0.001028 0.000129 4.8e-5 +In 14.05015 2.34164 16.97405 4.8e-5 0.000129 0.001028 +In 2.34164 16.97405 14.05015 0.000129 0.001028 4.8e-5 +In 2.34164 14.05015 16.97405 0.000129 4.8e-5 0.001028 +In 16.97533 2.33838 2.33838 -0.000396 -0.000227 -0.000227 +In 2.33838 16.97533 2.33838 -0.000227 -0.000396 -0.000227 +In 2.33838 2.33838 16.97533 -0.000227 -0.000227 -0.000396 +In 16.97951 16.97951 11.12536 0.001565 0.001565 0.000504 +In 16.97951 11.12536 16.97951 0.001565 0.000504 0.001565 +In 11.12536 16.97951 16.97951 0.000504 0.001565 0.001565 +In 16.97584 16.97584 5.26489 -0.000141 -0.000141 -0.000319 +In 16.97584 5.26489 16.97584 -0.000141 -0.000319 -0.000141 +In 5.26489 16.97584 16.97584 -0.000319 -0.000141 -0.000141 +In 16.97684 16.97684 16.97684 0.000194 0.000194 0.000194 +P 8.59013 8.59013 8.59013 0.007747 0.007747 0.007747 +P 9.89301 9.89301 9.89301 -0.004703 -0.004703 -0.004703 +P 9.72193 6.66576 6.66576 0.000982 0.000452 0.000452 +P 6.66576 9.72193 6.66576 0.000452 0.000982 0.000452 +P 6.66576 6.66576 9.72193 0.000452 0.000452 0.000982 +P 12.5941 9.68229 6.72075 1.0e-5 -0.001525 0.000419 +P 12.5941 6.72075 9.68229 1.0e-5 0.000419 -0.001525 +P 9.68229 12.5941 6.72075 -0.001525 1.0e-5 0.000419 +P 9.68229 6.72075 12.5941 -0.001525 0.000419 1.0e-5 +P 6.72075 12.5941 9.68229 0.000419 1.0e-5 -0.001525 +P 6.72075 9.68229 12.5941 0.000419 -0.001525 1.0e-5 +P 9.65465 9.65465 3.80065 -0.00206 -0.00206 -0.000324 +P 9.65465 3.80065 9.65465 -0.00206 -0.000324 -0.00206 +P 3.80065 9.65465 9.65465 -0.000324 -0.00206 -0.00206 +P 6.7357 6.7357 3.81218 -1.5e-5 -1.5e-5 -0.000328 +P 6.7357 3.81218 6.7357 -1.5e-5 -0.000328 -1.5e-5 +P 3.81218 6.7357 6.7357 -0.000328 -1.5e-5 -1.5e-5 +P 12.64984 12.64984 9.65186 0.000259 0.000259 0.002623 +P 12.64984 9.65186 12.64984 0.000259 0.002623 0.000259 +P 9.65186 12.64984 12.64984 0.002623 0.000259 0.000259 +P 12.58557 6.7127 3.79053 0.001139 0.00147 -0.000972 +P 12.58557 3.79053 6.7127 0.001139 -0.000972 0.00147 +P 6.7127 12.58557 3.79053 0.00147 0.001139 -0.000972 +P 3.79053 12.58557 6.7127 -0.000972 0.001139 0.00147 +P 6.7127 3.79053 12.58557 0.00147 -0.000972 0.001139 +P 3.79053 6.7127 12.58557 -0.000972 0.00147 0.001139 +P 9.63669 3.74912 3.74912 -0.001523 -0.000408 -0.000408 +P 3.74912 9.63669 3.74912 -0.000408 -0.001523 -0.000408 +P 3.74912 3.74912 9.63669 -0.000408 -0.000408 -0.001523 +P 15.52121 9.65954 9.65954 0.000911 -0.000142 -0.000142 +P 9.65954 15.52121 9.65954 -0.000142 0.000911 -0.000142 +P 9.65954 9.65954 15.52121 -0.000142 -0.000142 0.000911 +P 15.50615 6.72878 6.72878 -0.000117 0.000134 0.000134 +P 12.58884 12.58884 3.79949 0.000286 0.000286 -0.000212 +P 12.58884 3.79949 12.58884 0.000286 -0.000212 0.000286 +P 6.72878 15.50615 6.72878 0.000134 -0.000117 0.000134 +P 6.72878 6.72878 15.50615 0.000134 0.000134 -0.000117 +P 3.79949 12.58884 12.58884 -0.000212 0.000286 0.000286 +P 9.6542 6.72743 0.87608 0.000308 4.8e-5 -0.000199 +P 6.72743 9.6542 0.87608 4.8e-5 0.000308 -0.000199 +P 9.6542 0.87608 6.72743 0.000308 -0.000199 4.8e-5 +P 6.72743 0.87608 9.6542 4.8e-5 -0.000199 0.000308 +P 0.87608 9.6542 6.72743 -0.000199 0.000308 4.8e-5 +P 0.87608 6.72743 9.6542 -0.000199 4.8e-5 0.000308 +P 3.80476 3.80476 3.80476 -0.000676 -0.000676 -0.000676 +P 15.51553 12.58703 6.72904 -0.000483 -0.000335 -0.000631 +P 12.58703 15.51553 6.72904 -0.000335 -0.000483 -0.000631 +P 15.51553 6.72904 12.58703 -0.000483 -0.000631 -0.000335 +P 12.58703 6.72904 15.51553 -0.000335 -0.000631 -0.000483 +P 6.72904 15.51553 12.58703 -0.000631 -0.000483 -0.000335 +P 6.72904 12.58703 15.51553 -0.000631 -0.000335 -0.000483 +P 15.5051 9.65132 3.80465 3.1e-5 0.0008 0.000522 +P 15.5051 3.80465 9.65132 3.1e-5 0.000522 0.0008 +P 9.65132 15.5051 3.80465 0.0008 3.1e-5 0.000522 +P 9.65132 3.80465 15.5051 0.0008 0.000522 3.1e-5 +P 3.80465 15.5051 9.65132 0.000522 3.1e-5 0.0008 +P 3.80465 9.65132 15.5051 0.000522 0.0008 3.1e-5 +P 12.58376 9.65528 0.88015 -0.000564 0.00016 3.1e-5 +P 9.65528 12.58376 0.88015 0.00016 -0.000564 3.1e-5 +P 12.58376 0.88015 9.65528 -0.000564 3.1e-5 0.00016 +P 9.65528 0.88015 12.58376 0.00016 3.1e-5 -0.000564 +P 0.88015 12.58376 9.65528 3.1e-5 -0.000564 0.00016 +P 0.88015 9.65528 12.58376 3.1e-5 0.00016 -0.000564 +P 6.72275 3.80311 0.87109 -0.000422 0.000525 -0.000355 +P 6.72275 0.87109 3.80311 -0.000422 -0.000355 0.000525 +P 3.80311 6.72275 0.87109 0.000525 -0.000422 -0.000355 +P 3.80311 0.87109 6.72275 0.000525 -0.000355 -0.000422 +P 0.87109 6.72275 3.80311 -0.000355 -0.000422 0.000525 +P 0.87109 3.80311 6.72275 -0.000355 0.000525 -0.000422 +P 15.52556 12.59336 12.59336 0.000783 7.4e-5 7.4e-5 +P 12.59336 15.52556 12.59336 7.4e-5 0.000783 7.4e-5 +P 12.59336 12.59336 15.52556 7.4e-5 7.4e-5 0.000783 +P 15.50607 3.79694 3.79694 -0.000766 0.000944 0.000944 +P 3.79694 15.50607 3.79694 0.000944 -0.000766 0.000944 +P 3.79694 3.79694 15.50607 0.000944 0.000944 -0.000766 +P 12.58139 3.79936 0.87043 1.6e-5 0.001546 0.000185 +P 12.58139 0.87043 3.79936 1.6e-5 0.000185 0.001546 +P 3.79936 12.58139 0.87043 0.001546 1.6e-5 0.000185 +P 0.87043 12.58139 3.79936 0.000185 1.6e-5 0.001546 +P 3.79936 0.87043 12.58139 0.001546 0.000185 1.6e-5 +P 0.87043 3.79936 12.58139 0.000185 0.001546 1.6e-5 +P 15.53187 15.53187 9.64722 0.000771 0.000771 -0.001681 +P 15.53187 9.64722 15.53187 0.000771 -0.001681 0.000771 +P 9.64722 15.53187 15.53187 -0.001681 0.000771 0.000771 +P 15.51406 6.72617 0.87451 -0.001091 0.000357 0.000179 +P 15.51406 0.87451 6.72617 -0.001091 0.000179 0.000357 +P 6.72617 15.51406 0.87451 0.000357 -0.001091 0.000179 +P 0.87451 15.51406 6.72617 0.000179 -0.001091 0.000357 +P 6.72617 0.87451 15.51406 0.000357 0.000179 -0.001091 +P 0.87451 6.72617 15.51406 0.000179 0.000357 -0.001091 +P 9.64589 0.86366 0.86366 -0.001246 0.000385 0.000385 +P 0.86366 9.64589 0.86366 0.000385 -0.001246 0.000385 +P 0.86366 0.86366 9.64589 0.000385 0.000385 -0.001246 +P 15.51227 15.51227 3.80418 -0.001007 -0.001007 0.000428 +P 15.51227 3.80418 15.51227 -0.001007 0.000428 -0.001007 +P 15.51429 12.58465 0.88019 -0.001103 0.000198 0.001168 +P 12.58465 15.51429 0.88019 0.000198 -0.001103 0.001168 +P 3.80418 15.51227 15.51227 0.000428 -0.001007 -0.001007 +P 15.51429 0.88019 12.58465 -0.001103 0.001168 0.000198 +P 12.58465 0.88019 15.51429 0.000198 0.001168 -0.001103 +P 0.88019 15.51429 12.58465 0.001168 -0.001103 0.000198 +P 0.88019 12.58465 15.51429 0.001168 0.000198 -0.001103 +P 3.80142 0.87655 0.87655 -0.000185 0.000574 0.000574 +P 0.87655 3.80142 0.87655 0.000574 -0.000185 0.000574 +P 0.87655 0.87655 3.80142 0.000574 0.000574 -0.000185 +P 15.51439 15.51439 15.51439 -0.000257 -0.000257 -0.000257 +P 15.51069 0.87638 0.87638 3.3e-5 0.000323 0.000323 +P 0.87638 15.51069 0.87638 0.000323 3.3e-5 0.000323 +P 0.87638 0.87638 15.51069 0.000323 0.000323 3.3e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.5576238 stress="-7.06375 0.56764 0.56764 0.56764 -7.06375 0.56764 0.56764 0.56764 -7.06375" pbc="T T T" +In 11.19376 8.19235 8.19235 -0.008031 -0.006633 -0.006633 +In 8.19235 11.19376 8.19235 -0.006633 -0.008031 -0.006633 +In 8.19235 8.19235 11.19376 -0.006633 -0.006633 -0.008031 +In 8.20385 8.20385 5.29267 -0.004207 -0.004207 0.000594 +In 8.20385 5.29267 8.20385 -0.004207 0.000594 -0.004207 +In 5.29267 8.20385 8.20385 0.000594 -0.004207 -0.004207 +In 11.34219 11.34219 11.34219 0.003711 0.003711 0.003711 +In 11.11935 11.11935 5.2467 0.002491 0.002491 -0.001413 +In 11.11935 5.2467 11.11935 0.002491 -0.001413 0.002491 +In 5.2467 11.11935 11.11935 -0.001413 0.002491 0.002491 +In 11.11559 5.18389 5.18389 0.006414 0.003303 0.003303 +In 5.18389 11.11559 5.18389 0.003303 0.006414 0.003303 +In 5.18389 5.18389 11.11559 0.003303 0.003303 0.006414 +In 5.26947 5.26947 5.26947 -0.001905 -0.001905 -0.001905 +In 14.06513 11.1232 8.20036 -0.000242 -0.000255 -0.00171 +In 14.06513 8.20036 11.1232 -0.000242 -0.00171 -0.000255 +In 11.1232 14.06513 8.20036 -0.000255 -0.000242 -0.00171 +In 11.1232 8.20036 14.06513 -0.000255 -0.00171 -0.000242 +In 8.20036 14.06513 11.1232 -0.00171 -0.000242 -0.000255 +In 8.20036 11.1232 14.06513 -0.00171 -0.000255 -0.000242 +In 14.03891 8.17982 5.25879 -8.1e-5 0.000431 0.001761 +In 14.03891 5.25879 8.17982 -8.1e-5 0.001761 0.000431 +In 8.17982 14.03891 5.25879 0.000431 -8.1e-5 0.001761 +In 5.25879 14.03891 8.17982 0.001761 -8.1e-5 0.000431 +In 8.17982 5.25879 14.03891 0.000431 0.001761 -8.1e-5 +In 5.25879 8.17982 14.03891 0.001761 0.000431 -8.1e-5 +In 11.12066 8.18603 2.34203 -0.000929 0.001369 -0.000692 +In 8.18603 11.12066 2.34203 0.001369 -0.000929 -0.000692 +In 11.12066 2.34203 8.18603 -0.000929 -0.000692 0.001369 +In 8.18603 2.34203 11.12066 0.001369 -0.000692 -0.000929 +In 2.34203 11.12066 8.18603 -0.000692 -0.000929 0.001369 +In 2.34203 8.18603 11.12066 -0.000692 0.001369 -0.000929 +In 8.18215 5.26727 2.33688 -0.000289 0.002398 -0.001105 +In 8.18215 2.33688 5.26727 -0.000289 -0.001105 0.002398 +In 5.26727 8.18215 2.33688 0.002398 -0.000289 -0.001105 +In 5.26727 2.33688 8.18215 0.002398 -0.001105 -0.000289 +In 2.33688 8.18215 5.26727 -0.001105 -0.000289 0.002398 +In 2.33688 5.26727 8.18215 -0.001105 0.002398 -0.000289 +In 14.09762 14.09762 11.13679 -0.001393 -0.001393 0.006924 +In 14.09762 11.13679 14.09762 -0.001393 0.006924 -0.001393 +In 11.13679 14.09762 14.09762 0.006924 -0.001393 -0.001393 +In 16.97693 8.18932 8.18932 -0.001127 0.000332 0.000332 +In 14.04945 14.04945 5.26748 -0.000363 -0.000363 -0.000598 +In 14.04945 5.26748 14.04945 -0.000363 -0.000598 -0.000363 +In 8.18932 16.97693 8.18932 0.000332 -0.001127 0.000332 +In 8.18932 8.18932 16.97693 0.000332 0.000332 -0.001127 +In 5.26748 14.04945 14.04945 -0.000598 -0.000363 -0.000363 +In 14.04945 11.11987 2.33968 -0.000803 0.000244 0.000347 +In 11.11987 14.04945 2.33968 0.000244 -0.000803 0.000347 +In 14.04945 2.33968 11.11987 -0.000803 0.000347 0.000244 +In 11.11987 2.33968 14.04945 0.000244 0.000347 -0.000803 +In 2.33968 14.04945 11.11987 0.000347 -0.000803 0.000244 +In 14.05197 5.2611 2.32807 -0.0024 -0.001681 0.002532 +In 2.33968 11.11987 14.04945 0.000347 0.000244 -0.000803 +In 14.05197 2.32807 5.2611 -0.0024 0.002532 -0.001681 +In 5.2611 14.05197 2.32807 -0.001681 -0.0024 0.002532 +In 2.32807 14.05197 5.2611 0.002532 -0.0024 -0.001681 +In 5.2611 2.32807 14.05197 -0.001681 0.002532 -0.0024 +In 2.32807 5.2611 14.05197 0.002532 -0.001681 -0.0024 +In 11.12345 2.30894 2.30894 0.002938 0.001896 0.001896 +In 2.30894 11.12345 2.30894 0.001896 0.002938 0.001896 +In 2.30894 2.30894 11.12345 0.001896 0.001896 0.002938 +In 5.26428 2.34014 2.34014 -0.000945 0.000161 0.000161 +In 2.34014 5.26428 2.34014 0.000161 -0.000945 0.000161 +In 2.34014 2.34014 5.26428 0.000161 0.000161 -0.000945 +In 16.9829 11.12606 11.12606 -0.000933 -0.000916 -0.000916 +In 11.12606 16.9829 11.12606 -0.000916 -0.000933 -0.000916 +In 11.12606 11.12606 16.9829 -0.000916 -0.000916 -0.000933 +In 16.97238 11.1156 5.26384 0.000558 4.1e-5 0.000984 +In 16.97238 5.26384 11.1156 0.000558 0.000984 4.1e-5 +In 11.1156 16.97238 5.26384 4.1e-5 0.000558 0.000984 +In 11.1156 5.26384 16.97238 4.1e-5 0.000984 0.000558 +In 5.26384 16.97238 11.1156 0.000984 0.000558 4.1e-5 +In 16.96467 5.25997 5.25997 -4.7e-5 0.00176 0.00176 +In 5.26384 11.1156 16.97238 0.000984 4.1e-5 0.000558 +In 5.25997 16.96467 5.25997 0.00176 -4.7e-5 0.00176 +In 5.25997 5.25997 16.96467 0.00176 0.00176 -4.7e-5 +In 16.98241 14.04813 8.19099 -0.000457 -0.001167 0.000485 +In 14.04813 16.98241 8.19099 -0.001167 -0.000457 0.000485 +In 16.98241 8.19099 14.04813 -0.000457 0.000485 -0.001167 +In 14.04813 8.19099 16.98241 -0.001167 0.000485 -0.000457 +In 8.19099 16.98241 14.04813 0.000485 -0.000457 -0.001167 +In 8.19099 14.04813 16.98241 0.000485 -0.001167 -0.000457 +In 16.97213 8.18898 2.34226 -0.000627 -0.000417 0.000898 +In 16.97213 2.34226 8.18898 -0.000627 0.000898 -0.000417 +In 8.18898 16.97213 2.34226 -0.000417 -0.000627 0.000898 +In 2.34226 16.97213 8.18898 0.000898 -0.000627 -0.000417 +In 8.18898 2.34226 16.97213 -0.000417 0.000898 -0.000627 +In 2.34226 8.18898 16.97213 0.000898 -0.000417 -0.000627 +In 16.98634 14.05555 14.05555 -0.00206 0.000295 0.000295 +In 14.05555 16.98634 14.05555 0.000295 -0.00206 0.000295 +In 14.05555 14.05555 16.98634 0.000295 0.000295 -0.00206 +In 16.97379 14.05044 2.34177 0.001379 0.000187 -0.000809 +In 14.05044 16.97379 2.34177 0.000187 0.001379 -0.000809 +In 16.97379 2.34177 14.05044 0.001379 -0.000809 0.000187 +In 14.05044 2.34177 16.97379 0.000187 -0.000809 0.001379 +In 2.34177 16.97379 14.05044 -0.000809 0.001379 0.000187 +In 2.34177 14.05044 16.97379 -0.000809 0.000187 0.001379 +In 16.97564 2.33827 2.33827 -0.00053 -0.00038 -0.00038 +In 2.33827 16.97564 2.33827 -0.00038 -0.00053 -0.00038 +In 2.33827 2.33827 16.97564 -0.00038 -0.00038 -0.00053 +In 16.97921 16.97921 11.12522 0.000652 0.000652 0.003324 +In 16.97921 11.12522 16.97921 0.000652 0.003324 0.000652 +In 11.12522 16.97921 16.97921 0.003324 0.000652 0.000652 +In 16.97605 16.97605 5.26486 -0.000166 -0.000166 -0.001811 +In 16.97605 5.26486 16.97605 -0.000166 -0.001811 -0.000166 +In 5.26486 16.97605 16.97605 -0.001811 -0.000166 -0.000166 +In 16.97663 16.97663 16.97663 0.000368 0.000368 0.000368 +P 8.5839 8.5839 8.5839 0.002272 0.002272 0.002272 +P 9.88623 9.88623 9.88623 0.02063 0.02063 0.02063 +P 9.72666 6.6668 6.6668 -0.013489 0.004669 0.004669 +P 6.6668 9.72666 6.6668 0.004669 -0.013489 0.004669 +P 6.6668 6.6668 9.72666 0.004669 0.004669 -0.013489 +P 12.59657 9.68303 6.71949 -0.005941 -0.002801 0.004929 +P 12.59657 6.71949 9.68303 -0.005941 0.004929 -0.002801 +P 9.68303 12.59657 6.71949 -0.002801 -0.005941 0.004929 +P 9.68303 6.71949 12.59657 -0.002801 0.004929 -0.005941 +P 6.71949 12.59657 9.68303 0.004929 -0.005941 -0.002801 +P 6.71949 9.68303 12.59657 0.004929 -0.002801 -0.005941 +P 9.65476 9.65476 3.79967 -0.000253 -0.000253 0.001254 +P 9.65476 3.79967 9.65476 -0.000253 0.001254 -0.000253 +P 3.79967 9.65476 9.65476 0.001254 -0.000253 -0.000253 +P 6.73721 6.73721 3.81396 -0.00105 -0.00105 -0.001749 +P 6.73721 3.81396 6.73721 -0.00105 -0.001749 -0.00105 +P 3.81396 6.73721 6.73721 -0.001749 -0.00105 -0.00105 +P 12.64908 12.64908 9.65241 -0.002597 -0.002597 -0.00132 +P 12.64908 9.65241 12.64908 -0.002597 -0.00132 -0.002597 +P 9.65241 12.64908 12.64908 -0.00132 -0.002597 -0.002597 +P 12.58622 6.71128 3.78967 -0.001346 0.002187 0.000918 +P 12.58622 3.78967 6.71128 -0.001346 0.000918 0.002187 +P 6.71128 12.58622 3.78967 0.002187 -0.001346 0.000918 +P 3.78967 12.58622 6.71128 0.000918 -0.001346 0.002187 +P 6.71128 3.78967 12.58622 0.002187 0.000918 -0.001346 +P 3.78967 6.71128 12.58622 0.000918 0.002187 -0.001346 +P 9.63608 3.74685 3.74685 -0.001487 0.004193 0.004193 +P 3.74685 9.63608 3.74685 0.004193 -0.001487 0.004193 +P 3.74685 3.74685 9.63608 0.004193 0.004193 -0.001487 +P 15.52227 9.65958 9.65958 -0.000855 0.000293 0.000293 +P 9.65958 15.52227 9.65958 0.000293 -0.000855 0.000293 +P 9.65958 9.65958 15.52227 0.000293 0.000293 -0.000855 +P 15.50651 6.72842 6.72842 0.000535 0.000288 0.000288 +P 12.58873 12.58873 3.79979 0.000823 0.000823 -0.001083 +P 12.58873 3.79979 12.58873 0.000823 -0.001083 0.000823 +P 6.72842 15.50651 6.72842 0.000288 0.000535 0.000288 +P 6.72842 6.72842 15.50651 0.000288 0.000288 0.000535 +P 3.79979 12.58873 12.58873 -0.001083 0.000823 0.000823 +P 9.65425 6.72701 0.87621 -0.000129 0.000382 -0.000274 +P 6.72701 9.65425 0.87621 0.000382 -0.000129 -0.000274 +P 9.65425 0.87621 6.72701 -0.000129 -0.000274 0.000382 +P 6.72701 0.87621 9.65425 0.000382 -0.000274 -0.000129 +P 0.87621 9.65425 6.72701 -0.000274 -0.000129 0.000382 +P 0.87621 6.72701 9.65425 -0.000274 0.000382 -0.000129 +P 3.80544 3.80544 3.80544 -0.000263 -0.000263 -0.000263 +P 15.51606 12.58726 6.729 -0.000291 0.000316 -0.000956 +P 12.58726 15.51606 6.729 0.000316 -0.000291 -0.000956 +P 15.51606 6.729 12.58726 -0.000291 -0.000956 0.000316 +P 12.58726 6.729 15.51606 0.000316 -0.000956 -0.000291 +P 6.729 15.51606 12.58726 -0.000956 -0.000291 0.000316 +P 6.729 12.58726 15.51606 -0.000956 0.000316 -0.000291 +P 15.50543 9.65135 3.80423 -0.000972 0.000552 0.000703 +P 15.50543 3.80423 9.65135 -0.000972 0.000703 0.000552 +P 9.65135 15.50543 3.80423 0.000552 -0.000972 0.000703 +P 9.65135 3.80423 15.50543 0.000552 0.000703 -0.000972 +P 3.80423 15.50543 9.65135 0.000703 -0.000972 0.000552 +P 3.80423 9.65135 15.50543 0.000703 0.000552 -0.000972 +P 12.58384 9.6553 0.88036 -0.00015 0.000319 -5.2e-5 +P 9.6553 12.58384 0.88036 0.000319 -0.00015 -5.2e-5 +P 12.58384 0.88036 9.6553 -0.00015 -5.2e-5 0.000319 +P 9.6553 0.88036 12.58384 0.000319 -5.2e-5 -0.00015 +P 0.88036 12.58384 9.6553 -5.2e-5 -0.00015 0.000319 +P 0.88036 9.6553 12.58384 -5.2e-5 0.000319 -0.00015 +P 6.72245 3.80341 0.87111 -0.000304 -0.000388 0.000377 +P 6.72245 0.87111 3.80341 -0.000304 0.000377 -0.000388 +P 3.80341 6.72245 0.87111 -0.000388 -0.000304 0.000377 +P 3.80341 0.87111 6.72245 -0.000388 0.000377 -0.000304 +P 0.87111 6.72245 3.80341 0.000377 -0.000304 -0.000388 +P 0.87111 3.80341 6.72245 0.000377 -0.000388 -0.000304 +P 15.52518 12.59347 12.59347 0.000936 -0.000226 -0.000226 +P 12.59347 15.52518 12.59347 -0.000226 0.000936 -0.000226 +P 12.59347 12.59347 15.52518 -0.000226 -0.000226 0.000936 +P 15.50592 3.79647 3.79647 0.000523 0.000356 0.000356 +P 3.79647 15.50592 3.79647 0.000356 0.000523 0.000356 +P 3.79647 3.79647 15.50592 0.000356 0.000356 0.000523 +P 12.58172 3.79934 0.87015 -0.00019 0.000395 -0.000779 +P 12.58172 0.87015 3.79934 -0.00019 -0.000779 0.000395 +P 3.79934 12.58172 0.87015 0.000395 -0.00019 -0.000779 +P 0.87015 12.58172 3.79934 -0.000779 -0.00019 0.000395 +P 3.79934 0.87015 12.58172 0.000395 -0.000779 -0.00019 +P 0.87015 3.79934 12.58172 -0.000779 0.000395 -0.00019 +P 15.53217 15.53217 9.64603 -0.002279 -0.002279 0.001583 +P 15.53217 9.64603 15.53217 -0.002279 0.001583 -0.002279 +P 9.64603 15.53217 15.53217 0.001583 -0.002279 -0.002279 +P 15.51495 6.72657 0.87446 -0.001599 -0.0009 0.000265 +P 15.51495 0.87446 6.72657 -0.001599 0.000265 -0.0009 +P 6.72657 15.51495 0.87446 -0.0009 -0.001599 0.000265 +P 0.87446 15.51495 6.72657 0.000265 -0.001599 -0.0009 +P 6.72657 0.87446 15.51495 -0.0009 0.000265 -0.001599 +P 0.87446 6.72657 15.51495 0.000265 -0.0009 -0.001599 +P 9.64557 0.863 0.863 -0.000106 0.00081 0.00081 +P 0.863 9.64557 0.863 0.00081 -0.000106 0.00081 +P 0.863 0.863 9.64557 0.00081 0.00081 -0.000106 +P 15.51219 15.51219 3.80476 -0.000473 -0.000473 -0.001127 +P 15.51219 3.80476 15.51219 -0.000473 -0.001127 -0.000473 +P 15.51433 12.58457 0.8803 -0.001043 0.000724 6.0e-6 +P 12.58457 15.51433 0.8803 0.000724 -0.001043 6.0e-6 +P 3.80476 15.51219 15.51219 -0.001127 -0.000473 -0.000473 +P 15.51433 0.8803 12.58457 -0.001043 6.0e-6 0.000724 +P 12.58457 0.8803 15.51433 0.000724 6.0e-6 -0.001043 +P 0.8803 15.51433 12.58457 6.0e-6 -0.001043 0.000724 +P 0.8803 12.58457 15.51433 6.0e-6 0.000724 -0.001043 +P 3.80161 0.87686 0.87686 -0.000918 -0.000126 -0.000126 +P 0.87686 3.80161 0.87686 -0.000126 -0.000918 -0.000126 +P 0.87686 0.87686 3.80161 -0.000126 -0.000126 -0.000918 +P 15.51418 15.51418 15.51418 0.000236 0.000236 0.000236 +P 15.51077 0.87639 0.87639 -1.0e-5 -0.000382 -0.000382 +P 0.87639 15.51077 0.87639 -0.000382 -1.0e-5 -0.000382 +P 0.87639 0.87639 15.51077 -0.000382 -0.000382 -1.0e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55762443 stress="-7.06275 0.56806 0.56806 0.56806 -7.06275 0.56806 0.56806 0.56806 -7.06275" pbc="T T T" +In 11.19371 8.19236 8.19236 -0.005689 -0.006927 -0.006927 +In 8.19236 11.19371 8.19236 -0.006927 -0.005689 -0.006927 +In 8.19236 8.19236 11.19371 -0.006927 -0.006927 -0.005689 +In 8.20384 8.20384 5.29267 -0.003875 -0.003875 0.000378 +In 8.20384 5.29267 8.20384 -0.003875 0.000378 -0.003875 +In 5.29267 8.20384 8.20384 0.000378 -0.003875 -0.003875 +In 11.34224 11.34224 11.34224 0.0021 0.0021 0.0021 +In 11.11936 11.11936 5.2467 0.002213 0.002213 -0.001189 +In 11.11936 5.2467 11.11936 0.002213 -0.001189 0.002213 +In 5.2467 11.11936 11.11936 -0.001189 0.002213 0.002213 +In 11.11563 5.18387 5.18387 0.005002 0.004106 0.004106 +In 5.18387 11.11563 5.18387 0.004106 0.005002 0.004106 +In 5.18387 5.18387 11.11563 0.004106 0.004106 0.005002 +In 5.26946 5.26946 5.26946 -0.001526 -0.001526 -0.001526 +In 14.06513 11.12321 8.20036 -0.00026 -0.000647 -0.001748 +In 14.06513 8.20036 11.12321 -0.00026 -0.001748 -0.000647 +In 11.12321 14.06513 8.20036 -0.000647 -0.00026 -0.001748 +In 11.12321 8.20036 14.06513 -0.000647 -0.001748 -0.00026 +In 8.20036 14.06513 11.12321 -0.001748 -0.00026 -0.000647 +In 8.20036 11.12321 14.06513 -0.001748 -0.000647 -0.00026 +In 14.03891 8.17982 5.25879 -0.000258 0.000345 0.00174 +In 14.03891 5.25879 8.17982 -0.000258 0.00174 0.000345 +In 8.17982 14.03891 5.25879 0.000345 -0.000258 0.00174 +In 5.25879 14.03891 8.17982 0.00174 -0.000258 0.000345 +In 8.17982 5.25879 14.03891 0.000345 0.00174 -0.000258 +In 5.25879 8.17982 14.03891 0.00174 0.000345 -0.000258 +In 11.12067 8.18603 2.34203 -0.001174 0.001323 -0.000431 +In 8.18603 11.12067 2.34203 0.001323 -0.001174 -0.000431 +In 11.12067 2.34203 8.18603 -0.001174 -0.000431 0.001323 +In 8.18603 2.34203 11.12067 0.001323 -0.000431 -0.001174 +In 2.34203 11.12067 8.18603 -0.000431 -0.001174 0.001323 +In 2.34203 8.18603 11.12067 -0.000431 0.001323 -0.001174 +In 8.18215 5.26727 2.33687 -0.000428 0.002242 -0.000783 +In 8.18215 2.33687 5.26727 -0.000428 -0.000783 0.002242 +In 5.26727 8.18215 2.33687 0.002242 -0.000428 -0.000783 +In 5.26727 2.33687 8.18215 0.002242 -0.000783 -0.000428 +In 2.33687 8.18215 5.26727 -0.000783 -0.000428 0.002242 +In 2.33687 5.26727 8.18215 -0.000783 0.002242 -0.000428 +In 14.09762 14.09762 11.13681 -0.001308 -0.001308 0.005958 +In 14.09762 11.13681 14.09762 -0.001308 0.005958 -0.001308 +In 11.13681 14.09762 14.09762 0.005958 -0.001308 -0.001308 +In 16.97693 8.18932 8.18932 -0.000849 0.000275 0.000275 +In 14.04945 14.04945 5.26747 -0.000331 -0.000331 -0.000597 +In 14.04945 5.26747 14.04945 -0.000331 -0.000597 -0.000331 +In 8.18932 16.97693 8.18932 0.000275 -0.000849 0.000275 +In 8.18932 8.18932 16.97693 0.000275 0.000275 -0.000849 +In 5.26747 14.04945 14.04945 -0.000597 -0.000331 -0.000331 +In 14.04945 11.11987 2.33968 -0.000768 9.0e-5 0.000411 +In 11.11987 14.04945 2.33968 9.0e-5 -0.000768 0.000411 +In 14.04945 2.33968 11.11987 -0.000768 0.000411 9.0e-5 +In 11.11987 2.33968 14.04945 9.0e-5 0.000411 -0.000768 +In 2.33968 14.04945 11.11987 0.000411 -0.000768 9.0e-5 +In 14.05197 5.26109 2.32807 -0.002301 -0.001213 0.002487 +In 2.33968 11.11987 14.04945 0.000411 9.0e-5 -0.000768 +In 14.05197 2.32807 5.26109 -0.002301 0.002487 -0.001213 +In 5.26109 14.05197 2.32807 -0.001213 -0.002301 0.002487 +In 2.32807 14.05197 5.26109 0.002487 -0.002301 -0.001213 +In 5.26109 2.32807 14.05197 -0.001213 0.002487 -0.002301 +In 2.32807 5.26109 14.05197 0.002487 -0.001213 -0.002301 +In 11.12347 2.30894 2.30894 0.002108 0.002055 0.002055 +In 2.30894 11.12347 2.30894 0.002055 0.002108 0.002055 +In 2.30894 2.30894 11.12347 0.002055 0.002055 0.002108 +In 5.26428 2.34014 2.34014 -0.000853 0.000217 0.000217 +In 2.34014 5.26428 2.34014 0.000217 -0.000853 0.000217 +In 2.34014 2.34014 5.26428 0.000217 0.000217 -0.000853 +In 16.9829 11.12606 11.12606 -0.000705 -0.001033 -0.001033 +In 11.12606 16.9829 11.12606 -0.001033 -0.000705 -0.001033 +In 11.12606 11.12606 16.9829 -0.001033 -0.001033 -0.000705 +In 16.97238 11.1156 5.26384 0.000488 -0.000297 0.000956 +In 16.97238 5.26384 11.1156 0.000488 0.000956 -0.000297 +In 11.1156 16.97238 5.26384 -0.000297 0.000488 0.000956 +In 11.1156 5.26384 16.97238 -0.000297 0.000956 0.000488 +In 5.26384 16.97238 11.1156 0.000956 0.000488 -0.000297 +In 16.96466 5.25997 5.25997 0.000175 0.001575 0.001575 +In 5.26384 11.1156 16.97238 0.000956 -0.000297 0.000488 +In 5.25997 16.96466 5.25997 0.001575 0.000175 0.001575 +In 5.25997 5.25997 16.96466 0.001575 0.001575 0.000175 +In 16.98241 14.04812 8.191 -0.000322 -0.001026 0.000368 +In 14.04812 16.98241 8.191 -0.001026 -0.000322 0.000368 +In 16.98241 8.191 14.04812 -0.000322 0.000368 -0.001026 +In 14.04812 8.191 16.98241 -0.001026 0.000368 -0.000322 +In 8.191 16.98241 14.04812 0.000368 -0.000322 -0.001026 +In 8.191 14.04812 16.98241 0.000368 -0.001026 -0.000322 +In 16.97212 8.18899 2.34226 -0.000529 -0.000487 0.000805 +In 16.97212 2.34226 8.18899 -0.000529 0.000805 -0.000487 +In 8.18899 16.97212 2.34226 -0.000487 -0.000529 0.000805 +In 2.34226 16.97212 8.18899 0.000805 -0.000529 -0.000487 +In 8.18899 2.34226 16.97212 -0.000487 0.000805 -0.000529 +In 2.34226 8.18899 16.97212 0.000805 -0.000487 -0.000529 +In 16.98633 14.05555 14.05555 -0.001742 0.000293 0.000293 +In 14.05555 16.98633 14.05555 0.000293 -0.001742 0.000293 +In 14.05555 14.05555 16.98633 0.000293 0.000293 -0.001742 +In 16.97379 14.05044 2.34177 0.001213 9.2e-5 -0.000605 +In 14.05044 16.97379 2.34177 9.2e-5 0.001213 -0.000605 +In 16.97379 2.34177 14.05044 0.001213 -0.000605 9.2e-5 +In 14.05044 2.34177 16.97379 9.2e-5 -0.000605 0.001213 +In 2.34177 16.97379 14.05044 -0.000605 0.001213 9.2e-5 +In 2.34177 14.05044 16.97379 -0.000605 9.2e-5 0.001213 +In 16.97564 2.33827 2.33827 -0.000453 -0.000261 -0.000261 +In 2.33827 16.97564 2.33827 -0.000261 -0.000453 -0.000261 +In 2.33827 2.33827 16.97564 -0.000261 -0.000261 -0.000453 +In 16.97921 16.97921 11.12523 0.000596 0.000596 0.002516 +In 16.97921 11.12523 16.97921 0.000596 0.002516 0.000596 +In 11.12523 16.97921 16.97921 0.002516 0.000596 0.000596 +In 16.97605 16.97605 5.26485 -0.000151 -0.000151 -0.001342 +In 16.97605 5.26485 16.97605 -0.000151 -0.001342 -0.000151 +In 5.26485 16.97605 16.97605 -0.001342 -0.000151 -0.000151 +In 16.97663 16.97663 16.97663 0.000384 0.000384 0.000384 +P 8.584 8.584 8.584 0.000147 0.000147 0.000147 +P 9.88612 9.88612 9.88612 0.023447 0.023447 0.023447 +P 9.7266 6.66684 6.66684 -0.012893 0.004081 0.004081 +P 6.66684 9.7266 6.66684 0.004081 -0.012893 0.004081 +P 6.66684 6.66684 9.7266 0.004081 0.004081 -0.012893 +P 12.59656 9.68303 6.71949 -0.005992 -0.002757 0.004996 +P 12.59656 6.71949 9.68303 -0.005992 0.004996 -0.002757 +P 9.68303 12.59656 6.71949 -0.002757 -0.005992 0.004996 +P 9.68303 6.71949 12.59656 -0.002757 0.004996 -0.005992 +P 6.71949 12.59656 9.68303 0.004996 -0.005992 -0.002757 +P 6.71949 9.68303 12.59656 0.004996 -0.002757 -0.005992 +P 9.65477 9.65477 3.79967 -0.000276 -0.000276 0.001234 +P 9.65477 3.79967 9.65477 -0.000276 0.001234 -0.000276 +P 3.79967 9.65477 9.65477 0.001234 -0.000276 -0.000276 +P 6.73721 6.73721 3.81396 -0.001068 -0.001068 -0.001779 +P 6.73721 3.81396 6.73721 -0.001068 -0.001779 -0.001068 +P 3.81396 6.73721 6.73721 -0.001779 -0.001068 -0.001068 +P 12.64907 12.64907 9.65241 -0.002465 -0.002465 -0.001218 +P 12.64907 9.65241 12.64907 -0.002465 -0.001218 -0.002465 +P 9.65241 12.64907 12.64907 -0.001218 -0.002465 -0.002465 +P 12.58621 6.71128 3.78968 -0.001128 0.002189 0.000773 +P 12.58621 3.78968 6.71128 -0.001128 0.000773 0.002189 +P 6.71128 12.58621 3.78968 0.002189 -0.001128 0.000773 +P 3.78968 12.58621 6.71128 0.000773 -0.001128 0.002189 +P 6.71128 3.78968 12.58621 0.002189 0.000773 -0.001128 +P 3.78968 6.71128 12.58621 0.000773 0.002189 -0.001128 +P 9.63607 3.74687 3.74687 -0.001293 0.004 0.004 +P 3.74687 9.63607 3.74687 0.004 -0.001293 0.004 +P 3.74687 3.74687 9.63607 0.004 0.004 -0.001293 +P 15.52227 9.65958 9.65958 -0.000876 0.000335 0.000335 +P 9.65958 15.52227 9.65958 0.000335 -0.000876 0.000335 +P 9.65958 9.65958 15.52227 0.000335 0.000335 -0.000876 +P 15.50651 6.72842 6.72842 0.000518 0.000299 0.000299 +P 12.58873 12.58873 3.79979 0.000903 0.000903 -0.001131 +P 12.58873 3.79979 12.58873 0.000903 -0.001131 0.000903 +P 6.72842 15.50651 6.72842 0.000299 0.000518 0.000299 +P 6.72842 6.72842 15.50651 0.000299 0.000299 0.000518 +P 3.79979 12.58873 12.58873 -0.001131 0.000903 0.000903 +P 9.65424 6.72701 0.87621 -6.9e-5 0.000403 -0.000345 +P 6.72701 9.65424 0.87621 0.000403 -6.9e-5 -0.000345 +P 9.65424 0.87621 6.72701 -6.9e-5 -0.000345 0.000403 +P 6.72701 0.87621 9.65424 0.000403 -0.000345 -6.9e-5 +P 0.87621 9.65424 6.72701 -0.000345 -6.9e-5 0.000403 +P 0.87621 6.72701 9.65424 -0.000345 0.000403 -6.9e-5 +P 3.80544 3.80544 3.80544 -0.000341 -0.000341 -0.000341 +P 15.51606 12.58726 6.729 -0.000282 0.000352 -0.000937 +P 12.58726 15.51606 6.729 0.000352 -0.000282 -0.000937 +P 15.51606 6.729 12.58726 -0.000282 -0.000937 0.000352 +P 12.58726 6.729 15.51606 0.000352 -0.000937 -0.000282 +P 6.729 15.51606 12.58726 -0.000937 -0.000282 0.000352 +P 6.729 12.58726 15.51606 -0.000937 0.000352 -0.000282 +P 15.50542 9.65135 3.80424 -0.000936 0.000597 0.000702 +P 15.50542 3.80424 9.65135 -0.000936 0.000702 0.000597 +P 9.65135 15.50542 3.80424 0.000597 -0.000936 0.000702 +P 9.65135 3.80424 15.50542 0.000597 0.000702 -0.000936 +P 3.80424 15.50542 9.65135 0.000702 -0.000936 0.000597 +P 3.80424 9.65135 15.50542 0.000702 0.000597 -0.000936 +P 12.58384 9.6553 0.88037 -0.000108 0.000368 -0.000107 +P 9.6553 12.58384 0.88037 0.000368 -0.000108 -0.000107 +P 12.58384 0.88037 9.6553 -0.000108 -0.000107 0.000368 +P 9.6553 0.88037 12.58384 0.000368 -0.000107 -0.000108 +P 0.88037 12.58384 9.6553 -0.000107 -0.000108 0.000368 +P 0.88037 9.6553 12.58384 -0.000107 0.000368 -0.000108 +P 6.72245 3.80341 0.87111 -0.000292 -0.000371 0.000346 +P 6.72245 0.87111 3.80341 -0.000292 0.000346 -0.000371 +P 3.80341 6.72245 0.87111 -0.000371 -0.000292 0.000346 +P 3.80341 0.87111 6.72245 -0.000371 0.000346 -0.000292 +P 0.87111 6.72245 3.80341 0.000346 -0.000292 -0.000371 +P 0.87111 3.80341 6.72245 0.000346 -0.000371 -0.000292 +P 15.52518 12.59346 12.59346 0.000979 -0.000182 -0.000182 +P 12.59346 15.52518 12.59346 -0.000182 0.000979 -0.000182 +P 12.59346 12.59346 15.52518 -0.000182 -0.000182 0.000979 +P 15.50592 3.79647 3.79647 0.000548 0.000342 0.000342 +P 3.79647 15.50592 3.79647 0.000342 0.000548 0.000342 +P 3.79647 3.79647 15.50592 0.000342 0.000342 0.000548 +P 12.58172 3.79934 0.87015 -0.00011 0.000371 -0.000824 +P 12.58172 0.87015 3.79934 -0.00011 -0.000824 0.000371 +P 3.79934 12.58172 0.87015 0.000371 -0.00011 -0.000824 +P 0.87015 12.58172 3.79934 -0.000824 -0.00011 0.000371 +P 3.79934 0.87015 12.58172 0.000371 -0.000824 -0.00011 +P 0.87015 3.79934 12.58172 -0.000824 0.000371 -0.00011 +P 15.53216 15.53216 9.64602 -0.002305 -0.002305 0.001769 +P 15.53216 9.64602 15.53216 -0.002305 0.001769 -0.002305 +P 9.64602 15.53216 15.53216 0.001769 -0.002305 -0.002305 +P 15.51495 6.72657 0.87446 -0.001621 -0.000952 0.000281 +P 15.51495 0.87446 6.72657 -0.001621 0.000281 -0.000952 +P 6.72657 15.51495 0.87446 -0.000952 -0.001621 0.000281 +P 0.87446 15.51495 6.72657 0.000281 -0.001621 -0.000952 +P 6.72657 0.87446 15.51495 -0.000952 0.000281 -0.001621 +P 0.87446 6.72657 15.51495 0.000281 -0.000952 -0.001621 +P 9.64557 0.863 0.863 4.4e-5 0.00081 0.00081 +P 0.863 9.64557 0.863 0.00081 4.4e-5 0.00081 +P 0.863 0.863 9.64557 0.00081 0.00081 4.4e-5 +P 15.51219 15.51219 3.80476 -0.00047 -0.00047 -0.001183 +P 15.51219 3.80476 15.51219 -0.00047 -0.001183 -0.00047 +P 15.51433 12.58457 0.8803 -0.001063 0.000802 1.5e-5 +P 12.58457 15.51433 0.8803 0.000802 -0.001063 1.5e-5 +P 3.80476 15.51219 15.51219 -0.001183 -0.00047 -0.00047 +P 15.51433 0.8803 12.58457 -0.001063 1.5e-5 0.000802 +P 12.58457 0.8803 15.51433 0.000802 1.5e-5 -0.001063 +P 0.8803 15.51433 12.58457 1.5e-5 -0.001063 0.000802 +P 0.8803 12.58457 15.51433 1.5e-5 0.000802 -0.001063 +P 3.80161 0.87686 0.87686 -0.000961 -0.000121 -0.000121 +P 0.87686 3.80161 0.87686 -0.000121 -0.000961 -0.000121 +P 0.87686 0.87686 3.80161 -0.000121 -0.000121 -0.000961 +P 15.51418 15.51418 15.51418 0.000243 0.000243 0.000243 +P 15.51077 0.87639 0.87639 3.4e-5 -0.000391 -0.000391 +P 0.87639 15.51077 0.87639 -0.000391 3.4e-5 -0.000391 +P 0.87639 0.87639 15.51077 -0.000391 -0.000391 3.4e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55778946 stress="-7.06278 0.56553 0.56553 0.56553 -7.06278 0.56553 0.56553 0.56553 -7.06278" pbc="T T T" +In 11.19328 8.19203 8.19203 -0.005988 -0.00441 -0.00441 +In 8.19203 11.19328 8.19203 -0.00441 -0.005988 -0.00441 +In 8.19203 8.19203 11.19328 -0.00441 -0.00441 -0.005988 +In 8.20363 8.20363 5.29271 -0.00307 -0.00307 -0.002783 +In 8.20363 5.29271 8.20363 -0.00307 -0.002783 -0.00307 +In 5.29271 8.20363 8.20363 -0.002783 -0.00307 -0.00307 +In 11.34248 11.34248 11.34248 0.003907 0.003907 0.003907 +In 11.11949 11.11949 5.24662 0.001348 0.001348 -0.000145 +In 11.11949 5.24662 11.11949 0.001348 -0.000145 0.001348 +In 5.24662 11.11949 11.11949 -0.000145 0.001348 0.001348 +In 11.11599 5.18401 5.18401 -0.000298 0.006345 0.006345 +In 5.18401 11.11599 5.18401 0.006345 -0.000298 0.006345 +In 5.18401 5.18401 11.11599 0.006345 0.006345 -0.000298 +In 5.26937 5.26937 5.26937 -0.0011 -0.0011 -0.0011 +In 14.06512 11.12319 8.20028 -0.000966 -0.000995 -0.001445 +In 14.06512 8.20028 11.12319 -0.000966 -0.001445 -0.000995 +In 11.12319 14.06512 8.20028 -0.000995 -0.000966 -0.001445 +In 11.12319 8.20028 14.06512 -0.000995 -0.001445 -0.000966 +In 8.20028 14.06512 11.12319 -0.001445 -0.000966 -0.000995 +In 8.20028 11.12319 14.06512 -0.001445 -0.000995 -0.000966 +In 14.0389 8.17985 5.25888 -0.001016 0.00133 0.002354 +In 14.0389 5.25888 8.17985 -0.001016 0.002354 0.00133 +In 8.17985 14.0389 5.25888 0.00133 -0.001016 0.002354 +In 5.25888 14.0389 8.17985 0.002354 -0.001016 0.00133 +In 8.17985 5.25888 14.0389 0.00133 0.002354 -0.001016 +In 5.25888 8.17985 14.0389 0.002354 0.00133 -0.001016 +In 11.12062 8.1861 2.34199 -0.001508 0.001448 -0.000208 +In 8.1861 11.12062 2.34199 0.001448 -0.001508 -0.000208 +In 11.12062 2.34199 8.1861 -0.001508 -0.000208 0.001448 +In 8.1861 2.34199 11.12062 0.001448 -0.000208 -0.001508 +In 2.34199 11.12062 8.1861 -0.000208 -0.001508 0.001448 +In 2.34199 8.1861 11.12062 -0.000208 0.001448 -0.001508 +In 8.18214 5.26739 2.33682 -0.000134 0.001143 -0.000501 +In 8.18214 2.33682 5.26739 -0.000134 -0.000501 0.001143 +In 5.26739 8.18214 2.33682 0.001143 -0.000134 -0.000501 +In 5.26739 2.33682 8.18214 0.001143 -0.000501 -0.000134 +In 2.33682 8.18214 5.26739 -0.000501 -0.000134 0.001143 +In 2.33682 5.26739 8.18214 -0.000501 0.001143 -0.000134 +In 14.09755 14.09755 11.13717 -0.00186 -0.00186 0.002369 +In 14.09755 11.13717 14.09755 -0.00186 0.002369 -0.00186 +In 11.13717 14.09755 14.09755 0.002369 -0.00186 -0.00186 +In 16.97687 8.18933 8.18933 -0.000777 0.000566 0.000566 +In 14.04944 14.04944 5.26744 -2.8e-5 -2.8e-5 -0.000726 +In 14.04944 5.26744 14.04944 -2.8e-5 -0.000726 -2.8e-5 +In 8.18933 16.97687 8.18933 0.000566 -0.000777 0.000566 +In 8.18933 8.18933 16.97687 0.000566 0.000566 -0.000777 +In 5.26744 14.04944 14.04944 -0.000726 -2.8e-5 -2.8e-5 +In 14.04941 11.11988 2.3397 -0.000358 -0.000135 0.000115 +In 11.11988 14.04941 2.3397 -0.000135 -0.000358 0.000115 +In 14.04941 2.3397 11.11988 -0.000358 0.000115 -0.000135 +In 11.11988 2.3397 14.04941 -0.000135 0.000115 -0.000358 +In 2.3397 14.04941 11.11988 0.000115 -0.000358 -0.000135 +In 14.05185 5.261 2.3282 -0.001937 -0.000373 0.002077 +In 2.3397 11.11988 14.04941 0.000115 -0.000135 -0.000358 +In 14.05185 2.3282 5.261 -0.001937 0.002077 -0.000373 +In 5.261 14.05185 2.3282 -0.000373 -0.001937 0.002077 +In 2.3282 14.05185 5.261 0.002077 -0.001937 -0.000373 +In 5.261 2.3282 14.05185 -0.000373 0.002077 -0.001937 +In 2.3282 5.261 14.05185 0.002077 -0.000373 -0.001937 +In 11.12363 2.30903 2.30903 -0.000503 0.002648 0.002648 +In 2.30903 11.12363 2.30903 0.002648 -0.000503 0.002648 +In 2.30903 2.30903 11.12363 0.002648 0.002648 -0.000503 +In 5.26423 2.34014 2.34014 -0.000742 1.8e-5 1.8e-5 +In 2.34014 5.26423 2.34014 1.8e-5 -0.000742 1.8e-5 +In 2.34014 2.34014 5.26423 1.8e-5 1.8e-5 -0.000742 +In 16.98285 11.12601 11.12601 -0.000305 -0.001118 -0.001118 +In 11.12601 16.98285 11.12601 -0.001118 -0.000305 -0.001118 +In 11.12601 11.12601 16.98285 -0.001118 -0.001118 -0.000305 +In 16.97241 11.1156 5.26389 0.000151 -0.000498 0.000723 +In 16.97241 5.26389 11.1156 0.000151 0.000723 -0.000498 +In 11.1156 16.97241 5.26389 -0.000498 0.000151 0.000723 +In 11.1156 5.26389 16.97241 -0.000498 0.000723 0.000151 +In 5.26389 16.97241 11.1156 0.000723 0.000151 -0.000498 +In 16.96466 5.26006 5.26006 0.000537 0.001097 0.001097 +In 5.26389 11.1156 16.97241 0.000723 -0.000498 0.000151 +In 5.26006 16.96466 5.26006 0.001097 0.000537 0.001097 +In 5.26006 5.26006 16.96466 0.001097 0.001097 0.000537 +In 16.98239 14.04807 8.19102 -0.000565 -0.000398 0.000519 +In 14.04807 16.98239 8.19102 -0.000398 -0.000565 0.000519 +In 16.98239 8.19102 14.04807 -0.000565 0.000519 -0.000398 +In 14.04807 8.19102 16.98239 -0.000398 0.000519 -0.000565 +In 8.19102 16.98239 14.04807 0.000519 -0.000565 -0.000398 +In 8.19102 14.04807 16.98239 0.000519 -0.000398 -0.000565 +In 16.9721 8.18896 2.3423 -0.000723 -0.000351 0.000383 +In 16.9721 2.3423 8.18896 -0.000723 0.000383 -0.000351 +In 8.18896 16.9721 2.3423 -0.000351 -0.000723 0.000383 +In 2.3423 16.9721 8.18896 0.000383 -0.000723 -0.000351 +In 8.18896 2.3423 16.9721 -0.000351 0.000383 -0.000723 +In 2.3423 8.18896 16.9721 0.000383 -0.000351 -0.000723 +In 16.98623 14.05557 14.05557 -0.001026 0.00024 0.00024 +In 14.05557 16.98623 14.05557 0.00024 -0.001026 0.00024 +In 14.05557 14.05557 16.98623 0.00024 0.00024 -0.001026 +In 16.97387 14.05045 2.34173 0.000527 -8.8e-5 -0.00038 +In 14.05045 16.97387 2.34173 -8.8e-5 0.000527 -0.00038 +In 16.97387 2.34173 14.05045 0.000527 -0.00038 -8.8e-5 +In 14.05045 2.34173 16.97387 -8.8e-5 -0.00038 0.000527 +In 2.34173 16.97387 14.05045 -0.00038 0.000527 -8.8e-5 +In 2.34173 14.05045 16.97387 -0.00038 -8.8e-5 0.000527 +In 16.97561 2.33825 2.33825 -0.000427 -0.000123 -0.000123 +In 2.33825 16.97561 2.33825 -0.000123 -0.000427 -0.000123 +In 2.33825 2.33825 16.97561 -0.000123 -0.000123 -0.000427 +In 16.97924 16.97924 11.1254 0.000207 0.000207 0.000766 +In 16.97924 11.1254 16.97924 0.000207 0.000766 0.000207 +In 11.1254 16.97924 16.97924 0.000766 0.000207 0.000207 +In 16.97604 16.97604 5.26477 -0.000317 -0.000317 -0.000684 +In 16.97604 5.26477 16.97604 -0.000317 -0.000684 -0.000317 +In 5.26477 16.97604 16.97604 -0.000684 -0.000317 -0.000317 +In 16.97665 16.97665 16.97665 0.000274 0.000274 0.000274 +P 8.58431 8.58431 8.58431 0.005291 0.005291 0.005291 +P 9.88694 9.88694 9.88694 0.01391 0.01391 0.01391 +P 9.72583 6.66714 6.66714 -0.006226 -0.001561 -0.001561 +P 6.66714 9.72583 6.66714 -0.001561 -0.006226 -0.001561 +P 6.66714 6.66714 9.72583 -0.001561 -0.001561 -0.006226 +P 12.59625 9.68288 6.71975 -0.004153 -0.00222 0.00275 +P 12.59625 6.71975 9.68288 -0.004153 0.00275 -0.00222 +P 9.68288 12.59625 6.71975 -0.00222 -0.004153 0.00275 +P 9.68288 6.71975 12.59625 -0.00222 0.00275 -0.004153 +P 6.71975 12.59625 9.68288 0.00275 -0.004153 -0.00222 +P 6.71975 9.68288 12.59625 0.00275 -0.00222 -0.004153 +P 9.65475 9.65475 3.79974 -0.000725 -0.000725 0.001794 +P 9.65475 3.79974 9.65475 -0.000725 0.001794 -0.000725 +P 3.79974 9.65475 9.65475 0.001794 -0.000725 -0.000725 +P 6.73716 6.73716 3.81387 -0.001336 -0.001336 -0.001253 +P 6.73716 3.81387 6.73716 -0.001336 -0.001253 -0.001336 +P 3.81387 6.73716 6.73716 -0.001253 -0.001336 -0.001336 +P 12.64892 12.64892 9.65233 0.000265 0.000265 -0.000219 +P 12.64892 9.65233 12.64892 0.000265 -0.000219 0.000265 +P 9.65233 12.64892 12.64892 -0.000219 0.000265 0.000265 +P 12.58611 6.71139 3.78975 -5.5e-5 0.002425 0.000149 +P 12.58611 3.78975 6.71139 -5.5e-5 0.000149 0.002425 +P 6.71139 12.58611 3.78975 0.002425 -5.5e-5 0.000149 +P 3.78975 12.58611 6.71139 0.000149 -5.5e-5 0.002425 +P 6.71139 3.78975 12.58611 0.002425 0.000149 -5.5e-5 +P 3.78975 6.71139 12.58611 0.000149 0.002425 -5.5e-5 +P 9.63598 3.74712 3.74712 0.000486 0.002901 0.002901 +P 3.74712 9.63598 3.74712 0.002901 0.000486 0.002901 +P 3.74712 3.74712 9.63598 0.002901 0.002901 0.000486 +P 15.52223 9.65959 9.65959 -0.000936 8.5e-5 8.5e-5 +P 9.65959 15.52223 9.65959 8.5e-5 -0.000936 8.5e-5 +P 9.65959 9.65959 15.52223 8.5e-5 8.5e-5 -0.000936 +P 15.50654 6.72844 6.72844 0.000101 0.000389 0.000389 +P 12.58877 12.58877 3.79974 0.000943 0.000943 -0.000948 +P 12.58877 3.79974 12.58877 0.000943 -0.000948 0.000943 +P 6.72844 15.50654 6.72844 0.000389 0.000101 0.000389 +P 6.72844 6.72844 15.50654 0.000389 0.000389 0.000101 +P 3.79974 12.58877 12.58877 -0.000948 0.000943 0.000943 +P 9.65423 6.72702 0.87621 7.8e-5 0.00072 -0.000614 +P 6.72702 9.65423 0.87621 0.00072 7.8e-5 -0.000614 +P 9.65423 0.87621 6.72702 7.8e-5 -0.000614 0.00072 +P 6.72702 0.87621 9.65423 0.00072 -0.000614 7.8e-5 +P 0.87621 9.65423 6.72702 -0.000614 7.8e-5 0.00072 +P 0.87621 6.72702 9.65423 -0.000614 0.00072 7.8e-5 +P 3.80544 3.80544 3.80544 -0.000776 -0.000776 -0.000776 +P 15.51605 12.58728 6.72895 -0.000357 2.5e-5 -0.000753 +P 12.58728 15.51605 6.72895 2.5e-5 -0.000357 -0.000753 +P 15.51605 6.72895 12.58728 -0.000357 -0.000753 2.5e-5 +P 12.58728 6.72895 15.51605 2.5e-5 -0.000753 -0.000357 +P 6.72895 15.51605 12.58728 -0.000753 -0.000357 2.5e-5 +P 6.72895 12.58728 15.51605 -0.000753 2.5e-5 -0.000357 +P 15.50537 9.65137 3.80427 -0.000599 0.000505 0.000736 +P 15.50537 3.80427 9.65137 -0.000599 0.000736 0.000505 +P 9.65137 15.50537 3.80427 0.000505 -0.000599 0.000736 +P 9.65137 3.80427 15.50537 0.000505 0.000736 -0.000599 +P 3.80427 15.50537 9.65137 0.000736 -0.000599 0.000505 +P 3.80427 9.65137 15.50537 0.000736 0.000505 -0.000599 +P 12.58382 9.65532 0.88037 -0.0002 0.000475 -0.000255 +P 9.65532 12.58382 0.88037 0.000475 -0.0002 -0.000255 +P 12.58382 0.88037 9.65532 -0.0002 -0.000255 0.000475 +P 9.65532 0.88037 12.58382 0.000475 -0.000255 -0.0002 +P 0.88037 12.58382 9.65532 -0.000255 -0.0002 0.000475 +P 0.88037 9.65532 12.58382 -0.000255 0.000475 -0.0002 +P 6.72243 3.80339 0.87113 -0.000198 1.9e-5 0.00024 +P 6.72243 0.87113 3.80339 -0.000198 0.00024 1.9e-5 +P 3.80339 6.72243 0.87113 1.9e-5 -0.000198 0.00024 +P 3.80339 0.87113 6.72243 1.9e-5 0.00024 -0.000198 +P 0.87113 6.72243 3.80339 0.00024 -0.000198 1.9e-5 +P 0.87113 3.80339 6.72243 0.00024 1.9e-5 -0.000198 +P 15.52522 12.59345 12.59345 0.00146 -6.6e-5 -6.6e-5 +P 12.59345 15.52522 12.59345 -6.6e-5 0.00146 -6.6e-5 +P 12.59345 12.59345 15.52522 -6.6e-5 -6.6e-5 0.00146 +P 15.50594 3.79649 3.79649 0.00067 0.000461 0.000461 +P 3.79649 15.50594 3.79649 0.000461 0.00067 0.000461 +P 3.79649 3.79649 15.50594 0.000461 0.000461 0.00067 +P 12.5817 3.79936 0.87012 0.000104 0.00031 -0.000655 +P 12.5817 0.87012 3.79936 0.000104 -0.000655 0.00031 +P 3.79936 12.5817 0.87012 0.00031 0.000104 -0.000655 +P 0.87012 12.5817 3.79936 -0.000655 0.000104 0.00031 +P 3.79936 0.87012 12.5817 0.00031 -0.000655 0.000104 +P 0.87012 3.79936 12.5817 -0.000655 0.00031 0.000104 +P 15.53205 15.53205 9.64609 -0.001616 -0.001616 0.002614 +P 15.53205 9.64609 15.53205 -0.001616 0.002614 -0.001616 +P 9.64609 15.53205 15.53205 0.002614 -0.001616 -0.001616 +P 15.51487 6.72652 0.87448 -0.001575 -0.001114 0.000464 +P 15.51487 0.87448 6.72652 -0.001575 0.000464 -0.001114 +P 6.72652 15.51487 0.87448 -0.001114 -0.001575 0.000464 +P 0.87448 15.51487 6.72652 0.000464 -0.001575 -0.001114 +P 6.72652 0.87448 15.51487 -0.001114 0.000464 -0.001575 +P 0.87448 6.72652 15.51487 0.000464 -0.001114 -0.001575 +P 9.64555 0.86304 0.86304 0.000837 0.000859 0.000859 +P 0.86304 9.64555 0.86304 0.000859 0.000837 0.000859 +P 0.86304 0.86304 9.64555 0.000859 0.000859 0.000837 +P 15.51216 15.51216 3.80471 -0.000328 -0.000328 -0.001283 +P 15.51216 3.80471 15.51216 -0.000328 -0.001283 -0.000328 +P 15.51428 12.5846 0.8803 -0.000928 0.000987 0.000195 +P 12.5846 15.51428 0.8803 0.000987 -0.000928 0.000195 +P 3.80471 15.51216 15.51216 -0.001283 -0.000328 -0.000328 +P 15.51428 0.8803 12.5846 -0.000928 0.000195 0.000987 +P 12.5846 0.8803 15.51428 0.000987 0.000195 -0.000928 +P 0.8803 15.51428 12.5846 0.000195 -0.000928 0.000987 +P 0.8803 12.5846 15.51428 0.000195 0.000987 -0.000928 +P 3.80156 0.87685 0.87685 -0.000896 -3.7e-5 -3.7e-5 +P 0.87685 3.80156 0.87685 -3.7e-5 -0.000896 -3.7e-5 +P 0.87685 0.87685 3.80156 -3.7e-5 -3.7e-5 -0.000896 +P 15.51419 15.51419 15.51419 0.000357 0.000357 0.000357 +P 15.51077 0.87637 0.87637 0.000262 -0.000267 -0.000267 +P 0.87637 15.51077 0.87637 -0.000267 0.000262 -0.000267 +P 0.87637 0.87637 15.51077 -0.000267 -0.000267 0.000262 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55788076 stress="-7.06305 0.56141 0.56141 0.56141 -7.06305 0.56141 0.56141 0.56141 -7.06305" pbc="T T T" +In 11.19258 8.1915 8.1915 -0.006122 -0.000159 -0.000159 +In 8.1915 11.19258 8.1915 -0.000159 -0.006122 -0.000159 +In 8.1915 8.1915 11.19258 -0.000159 -0.000159 -0.006122 +In 8.2033 8.2033 5.29276 -0.001577 -0.001577 -0.007752 +In 8.2033 5.29276 8.2033 -0.001577 -0.007752 -0.001577 +In 5.29276 8.2033 8.2033 -0.007752 -0.001577 -0.001577 +In 11.34287 11.34287 11.34287 0.00649 0.00649 0.00649 +In 11.11969 11.11969 5.24651 -0.000184 -0.000184 0.001632 +In 11.11969 5.24651 11.11969 -0.000184 0.001632 -0.000184 +In 5.24651 11.11969 11.11969 0.001632 -0.000184 -0.000184 +In 11.11657 5.18423 5.18423 -0.009106 0.009806 0.009806 +In 5.18423 11.11657 5.18423 0.009806 -0.009106 0.009806 +In 5.18423 5.18423 11.11657 0.009806 0.009806 -0.009106 +In 5.26922 5.26922 5.26922 -0.000242 -0.000242 -0.000242 +In 14.0651 11.12317 8.20014 -0.002075 -0.001621 -0.000817 +In 14.0651 8.20014 11.12317 -0.002075 -0.000817 -0.001621 +In 11.12317 14.0651 8.20014 -0.001621 -0.002075 -0.000817 +In 11.12317 8.20014 14.0651 -0.001621 -0.000817 -0.002075 +In 8.20014 14.0651 11.12317 -0.000817 -0.002075 -0.001621 +In 8.20014 11.12317 14.0651 -0.000817 -0.001621 -0.002075 +In 14.0389 8.17988 5.25902 -0.002286 0.002852 0.003185 +In 14.0389 5.25902 8.17988 -0.002286 0.003185 0.002852 +In 8.17988 14.0389 5.25902 0.002852 -0.002286 0.003185 +In 5.25902 14.0389 8.17988 0.003185 -0.002286 0.002852 +In 8.17988 5.25902 14.0389 0.002852 0.003185 -0.002286 +In 5.25902 8.17988 14.0389 0.003185 0.002852 -0.002286 +In 11.12054 8.18621 2.34194 -0.002033 0.00156 0.000256 +In 8.18621 11.12054 2.34194 0.00156 -0.002033 0.000256 +In 11.12054 2.34194 8.18621 -0.002033 0.000256 0.00156 +In 8.18621 2.34194 11.12054 0.00156 0.000256 -0.002033 +In 2.34194 11.12054 8.18621 0.000256 -0.002033 0.00156 +In 2.34194 8.18621 11.12054 0.000256 0.00156 -0.002033 +In 8.18212 5.26758 2.33673 0.000332 -0.000759 5.6e-5 +In 8.18212 2.33673 5.26758 0.000332 5.6e-5 -0.000759 +In 5.26758 8.18212 2.33673 -0.000759 0.000332 5.6e-5 +In 5.26758 2.33673 8.18212 -0.000759 5.6e-5 0.000332 +In 2.33673 8.18212 5.26758 5.6e-5 0.000332 -0.000759 +In 2.33673 5.26758 8.18212 5.6e-5 -0.000759 0.000332 +In 14.09743 14.09743 11.13775 -0.002686 -0.002686 -0.003732 +In 14.09743 11.13775 14.09743 -0.002686 -0.003732 -0.002686 +In 11.13775 14.09743 14.09743 -0.003732 -0.002686 -0.002686 +In 16.97678 8.18936 8.18936 -0.000444 0.000965 0.000965 +In 14.04941 14.04941 5.2674 0.000483 0.000483 -0.00087 +In 14.04941 5.2674 14.04941 0.000483 -0.00087 0.000483 +In 8.18936 16.97678 8.18936 0.000965 -0.000444 0.000965 +In 8.18936 8.18936 16.97678 0.000965 0.000965 -0.000444 +In 5.2674 14.04941 14.04941 -0.00087 0.000483 0.000483 +In 14.04935 11.1199 2.33973 0.000346 -0.000517 -0.000367 +In 11.1199 14.04935 2.33973 -0.000517 0.000346 -0.000367 +In 14.04935 2.33973 11.1199 0.000346 -0.000367 -0.000517 +In 11.1199 2.33973 14.04935 -0.000517 -0.000367 0.000346 +In 2.33973 14.04935 11.1199 -0.000367 0.000346 -0.000517 +In 14.05165 5.26086 2.3284 -0.001262 0.001066 0.001337 +In 2.33973 11.1199 14.04935 -0.000367 -0.000517 0.000346 +In 14.05165 2.3284 5.26086 -0.001262 0.001337 0.001066 +In 5.26086 14.05165 2.3284 0.001066 -0.001262 0.001337 +In 2.3284 14.05165 5.26086 0.001337 -0.001262 0.001066 +In 5.26086 2.3284 14.05165 0.001066 0.001337 -0.001262 +In 2.3284 5.26086 14.05165 0.001337 0.001066 -0.001262 +In 11.12389 2.30918 2.30918 -0.004861 0.003515 0.003515 +In 2.30918 11.12389 2.30918 0.003515 -0.004861 0.003515 +In 2.30918 2.30918 11.12389 0.003515 0.003515 -0.004861 +In 5.26416 2.34016 2.34016 -0.000429 -0.000298 -0.000298 +In 2.34016 5.26416 2.34016 -0.000298 -0.000429 -0.000298 +In 2.34016 2.34016 5.26416 -0.000298 -0.000298 -0.000429 +In 16.98277 11.12594 11.12594 0.000396 -0.001213 -0.001213 +In 11.12594 16.98277 11.12594 -0.001213 0.000396 -0.001213 +In 11.12594 11.12594 16.98277 -0.001213 -0.001213 0.000396 +In 16.97245 11.1156 5.26397 -0.000448 -0.000893 0.000274 +In 16.97245 5.26397 11.1156 -0.000448 0.000274 -0.000893 +In 11.1156 16.97245 5.26397 -0.000893 -0.000448 0.000274 +In 11.1156 5.26397 16.97245 -0.000893 0.000274 -0.000448 +In 5.26397 16.97245 11.1156 0.000274 -0.000448 -0.000893 +In 16.96466 5.2602 5.2602 0.001184 0.000205 0.000205 +In 5.26397 11.1156 16.97245 0.000274 -0.000893 -0.000448 +In 5.2602 16.96466 5.2602 0.000205 0.001184 0.000205 +In 5.2602 5.2602 16.96466 0.000205 0.000205 0.001184 +In 16.98236 14.04798 8.19105 -0.000889 0.000739 0.000699 +In 14.04798 16.98236 8.19105 0.000739 -0.000889 0.000699 +In 16.98236 8.19105 14.04798 -0.000889 0.000699 0.000739 +In 14.04798 8.19105 16.98236 0.000739 0.000699 -0.000889 +In 8.19105 16.98236 14.04798 0.000699 -0.000889 0.000739 +In 8.19105 14.04798 16.98236 0.000699 0.000739 -0.000889 +In 16.97205 8.18893 2.34236 -0.000979 -0.00011 -0.000367 +In 16.97205 2.34236 8.18893 -0.000979 -0.000367 -0.00011 +In 8.18893 16.97205 2.34236 -0.00011 -0.000979 -0.000367 +In 2.34236 16.97205 8.18893 -0.000367 -0.000979 -0.00011 +In 8.18893 2.34236 16.97205 -0.00011 -0.000367 -0.000979 +In 2.34236 8.18893 16.97205 -0.000367 -0.00011 -0.000979 +In 16.98606 14.0556 14.0556 0.000258 0.00017 0.00017 +In 14.0556 16.98606 14.0556 0.00017 0.000258 0.00017 +In 14.0556 14.0556 16.98606 0.00017 0.00017 0.000258 +In 16.97398 14.05046 2.34166 -0.000696 -0.000399 6.6e-5 +In 14.05046 16.97398 2.34166 -0.000399 -0.000696 6.6e-5 +In 16.97398 2.34166 14.05046 -0.000696 6.6e-5 -0.000399 +In 14.05046 2.34166 16.97398 -0.000399 6.6e-5 -0.000696 +In 2.34166 16.97398 14.05046 6.6e-5 -0.000696 -0.000399 +In 2.34166 14.05046 16.97398 6.6e-5 -0.000399 -0.000696 +In 16.97556 2.33822 2.33822 -0.000349 0.00012 0.00012 +In 2.33822 16.97556 2.33822 0.00012 -0.000349 0.00012 +In 2.33822 2.33822 16.97556 0.00012 0.00012 -0.000349 +In 16.9793 16.9793 11.12566 -0.00046 -0.00046 -0.002387 +In 16.9793 11.12566 16.9793 -0.00046 -0.002387 -0.00046 +In 11.12566 16.9793 16.9793 -0.002387 -0.00046 -0.00046 +In 16.97603 16.97603 5.26463 -0.000577 -0.000577 0.000565 +In 16.97603 5.26463 16.97603 -0.000577 0.000565 -0.000577 +In 5.26463 16.97603 16.97603 0.000565 -0.000577 -0.000577 +In 16.97668 16.97668 16.97668 3.5e-5 3.5e-5 3.5e-5 +P 8.58479 8.58479 8.58479 0.013547 0.013547 0.013547 +P 9.88828 9.88828 9.88828 -0.001509 -0.001509 -0.001509 +P 9.72458 6.66763 6.66763 0.004534 -0.010648 -0.010648 +P 6.66763 9.72458 6.66763 -0.010648 0.004534 -0.010648 +P 6.66763 6.66763 9.72458 -0.010648 -0.010648 0.004534 +P 12.59575 9.68263 6.72016 -0.001207 -0.001318 -0.000832 +P 12.59575 6.72016 9.68263 -0.001207 -0.000832 -0.001318 +P 9.68263 12.59575 6.72016 -0.001318 -0.001207 -0.000832 +P 9.68263 6.72016 12.59575 -0.001318 -0.000832 -0.001207 +P 6.72016 12.59575 9.68263 -0.000832 -0.001207 -0.001318 +P 6.72016 9.68263 12.59575 -0.000832 -0.001318 -0.001207 +P 9.65473 9.65473 3.79985 -0.001454 -0.001454 0.002736 +P 9.65473 3.79985 9.65473 -0.001454 0.002736 -0.001454 +P 3.79985 9.65473 9.65473 0.002736 -0.001454 -0.001454 +P 6.73707 6.73707 3.81373 -0.001786 -0.001786 -0.000416 +P 6.73707 3.81373 6.73707 -0.001786 -0.000416 -0.001786 +P 3.81373 6.73707 6.73707 -0.000416 -0.001786 -0.001786 +P 12.64868 12.64868 9.65221 0.00464 0.00464 0.001373 +P 12.64868 9.65221 12.64868 0.00464 0.001373 0.00464 +P 9.65221 12.64868 12.64868 0.001373 0.00464 0.00464 +P 12.58596 6.71157 3.78985 0.001682 0.002836 -0.00089 +P 12.58596 3.78985 6.71157 0.001682 -0.00089 0.002836 +P 6.71157 12.58596 3.78985 0.002836 0.001682 -0.00089 +P 3.78985 12.58596 6.71157 -0.00089 0.001682 0.002836 +P 6.71157 3.78985 12.58596 0.002836 -0.00089 0.001682 +P 3.78985 6.71157 12.58596 -0.00089 0.002836 0.001682 +P 9.63583 3.74751 3.74751 0.003358 0.001145 0.001145 +P 3.74751 9.63583 3.74751 0.001145 0.003358 0.001145 +P 3.74751 3.74751 9.63583 0.001145 0.001145 0.003358 +P 15.52216 9.65961 9.65961 -0.001098 -0.000295 -0.000295 +P 9.65961 15.52216 9.65961 -0.000295 -0.001098 -0.000295 +P 9.65961 9.65961 15.52216 -0.000295 -0.000295 -0.001098 +P 15.5066 6.72846 6.72846 -0.000576 0.000547 0.000547 +P 12.58883 12.58883 3.79965 0.001025 0.001025 -0.000667 +P 12.58883 3.79965 12.58883 0.001025 -0.000667 0.001025 +P 6.72846 15.5066 6.72846 0.000547 -0.000576 0.000547 +P 6.72846 6.72846 15.5066 0.000547 0.000547 -0.000576 +P 3.79965 12.58883 12.58883 -0.000667 0.001025 0.001025 +P 9.65421 6.72705 0.8762 0.000324 0.001255 -0.001057 +P 6.72705 9.65421 0.8762 0.001255 0.000324 -0.001057 +P 9.65421 0.8762 6.72705 0.000324 -0.001057 0.001255 +P 6.72705 0.8762 9.65421 0.001255 -0.001057 0.000324 +P 0.8762 9.65421 6.72705 -0.001057 0.000324 0.001255 +P 0.8762 6.72705 9.65421 -0.001057 0.001255 0.000324 +P 3.80543 3.80543 3.80543 -0.001489 -0.001489 -0.001489 +P 15.51602 12.5873 6.72886 -0.000485 -0.000472 -0.000438 +P 12.5873 15.51602 6.72886 -0.000472 -0.000485 -0.000438 +P 15.51602 6.72886 12.5873 -0.000485 -0.000438 -0.000472 +P 12.5873 6.72886 15.51602 -0.000472 -0.000438 -0.000485 +P 6.72886 15.51602 12.5873 -0.000438 -0.000485 -0.000472 +P 6.72886 12.5873 15.51602 -0.000438 -0.000472 -0.000485 +P 15.50528 9.65141 3.80434 -5.5e-5 0.000374 0.000787 +P 15.50528 3.80434 9.65141 -5.5e-5 0.000787 0.000374 +P 9.65141 15.50528 3.80434 0.000374 -5.5e-5 0.000787 +P 9.65141 3.80434 15.50528 0.000374 0.000787 -5.5e-5 +P 3.80434 15.50528 9.65141 0.000787 -5.5e-5 0.000374 +P 3.80434 9.65141 15.50528 0.000787 0.000374 -5.5e-5 +P 12.58381 9.65534 0.88038 -0.000337 0.000675 -0.000505 +P 9.65534 12.58381 0.88038 0.000675 -0.000337 -0.000505 +P 12.58381 0.88038 9.65534 -0.000337 -0.000505 0.000675 +P 9.65534 0.88038 12.58381 0.000675 -0.000505 -0.000337 +P 0.88038 12.58381 9.65534 -0.000505 -0.000337 0.000675 +P 0.88038 9.65534 12.58381 -0.000505 0.000675 -0.000337 +P 6.7224 3.80336 0.87117 -4.3e-5 0.000638 8.9e-5 +P 6.7224 0.87117 3.80336 -4.3e-5 8.9e-5 0.000638 +P 3.80336 6.7224 0.87117 0.000638 -4.3e-5 8.9e-5 +P 3.80336 0.87117 6.7224 0.000638 8.9e-5 -4.3e-5 +P 0.87117 6.7224 3.80336 8.9e-5 -4.3e-5 0.000638 +P 0.87117 3.80336 6.7224 8.9e-5 0.000638 -4.3e-5 +P 15.52529 12.59343 12.59343 0.00225 0.000123 0.000123 +P 12.59343 15.52529 12.59343 0.000123 0.00225 0.000123 +P 12.59343 12.59343 15.52529 0.000123 0.000123 0.00225 +P 15.50598 3.79652 3.79652 0.000891 0.000655 0.000655 +P 3.79652 15.50598 3.79652 0.000655 0.000891 0.000655 +P 3.79652 3.79652 15.50598 0.000655 0.000655 0.000891 +P 12.58167 3.7994 0.87007 0.000462 0.000218 -0.000414 +P 12.58167 0.87007 3.7994 0.000462 -0.000414 0.000218 +P 3.7994 12.58167 0.87007 0.000218 0.000462 -0.000414 +P 0.87007 12.58167 3.7994 -0.000414 0.000462 0.000218 +P 3.7994 0.87007 12.58167 0.000218 -0.000414 0.000462 +P 0.87007 3.7994 12.58167 -0.000414 0.000218 0.000462 +P 15.53185 15.53185 9.6462 -0.000516 -0.000516 0.003995 +P 15.53185 9.6462 15.53185 -0.000516 0.003995 -0.000516 +P 9.6462 15.53185 15.53185 0.003995 -0.000516 -0.000516 +P 15.51473 6.72646 0.8745 -0.001507 -0.001383 0.000758 +P 15.51473 0.8745 6.72646 -0.001507 0.000758 -0.001383 +P 6.72646 15.51473 0.8745 -0.001383 -0.001507 0.000758 +P 0.8745 15.51473 6.72646 0.000758 -0.001507 -0.001383 +P 6.72646 0.8745 15.51473 -0.001383 0.000758 -0.001507 +P 0.8745 6.72646 15.51473 0.000758 -0.001383 -0.001507 +P 9.64552 0.86312 0.86312 0.002129 0.000942 0.000942 +P 0.86312 9.64552 0.86312 0.000942 0.002129 0.000942 +P 0.86312 0.86312 9.64552 0.000942 0.000942 0.002129 +P 15.51212 15.51212 3.80462 -0.000113 -0.000113 -0.001454 +P 15.51212 3.80462 15.51212 -0.000113 -0.001454 -0.000113 +P 15.51419 12.58466 0.8803 -0.000739 0.001297 0.000493 +P 12.58466 15.51419 0.8803 0.001297 -0.000739 0.000493 +P 3.80462 15.51212 15.51212 -0.001454 -0.000113 -0.000113 +P 15.51419 0.8803 12.58466 -0.000739 0.000493 0.001297 +P 12.58466 0.8803 15.51419 0.001297 0.000493 -0.000739 +P 0.8803 15.51419 12.58466 0.000493 -0.000739 0.001297 +P 0.8803 12.58466 15.51419 0.000493 0.001297 -0.000739 +P 3.80149 0.87684 0.87684 -0.000789 0.000108 0.000108 +P 0.87684 3.80149 0.87684 0.000108 -0.000789 0.000108 +P 0.87684 0.87684 3.80149 0.000108 0.000108 -0.000789 +P 15.51421 15.51421 15.51421 0.000544 0.000544 0.000544 +P 15.51076 0.87634 0.87634 0.000643 -7.3e-5 -7.3e-5 +P 0.87634 15.51076 0.87634 -7.3e-5 0.000643 -7.3e-5 +P 0.87634 0.87634 15.51076 -7.3e-5 -7.3e-5 0.000643 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55800052 stress="-7.0609 0.56413 0.56413 0.56413 -7.0609 0.56413 0.56413 0.56413 -7.0609" pbc="T T T" +In 11.19201 8.19125 8.19125 -0.003813 0.000304 0.000304 +In 8.19125 11.19201 8.19125 0.000304 -0.003813 0.000304 +In 8.19125 8.19125 11.19201 0.000304 0.000304 -0.003813 +In 8.20308 8.20308 5.29247 -0.001156 -0.001156 -0.007109 +In 8.20308 5.29247 8.20308 -0.001156 -0.007109 -0.001156 +In 5.29247 8.20308 8.20308 -0.007109 -0.001156 -0.001156 +In 11.34331 11.34331 11.34331 0.005806 0.005806 0.005806 +In 11.11978 11.11978 5.24652 -0.000588 -0.000588 0.001524 +In 11.11978 5.24652 11.11978 -0.000588 0.001524 -0.000588 +In 5.24652 11.11978 11.11978 0.001524 -0.000588 -0.000588 +In 11.11648 5.18473 5.18473 -0.007271 0.006465 0.006465 +In 5.18473 11.11648 5.18473 0.006465 -0.007271 0.006465 +In 5.18473 5.18473 11.11648 0.006465 0.006465 -0.007271 +In 5.26914 5.26914 5.26914 -0.000281 -0.000281 -0.000281 +In 14.06501 11.12309 8.20004 -0.002086 -0.001459 -0.000296 +In 14.06501 8.20004 11.12309 -0.002086 -0.000296 -0.001459 +In 11.12309 14.06501 8.20004 -0.001459 -0.002086 -0.000296 +In 11.12309 8.20004 14.06501 -0.001459 -0.000296 -0.002086 +In 8.20004 14.06501 11.12309 -0.000296 -0.002086 -0.001459 +In 8.20004 11.12309 14.06501 -0.000296 -0.001459 -0.002086 +In 14.0388 8.18001 5.25922 -0.001845 0.002513 0.002315 +In 14.0388 5.25922 8.18001 -0.001845 0.002315 0.002513 +In 8.18001 14.0388 5.25922 0.002513 -0.001845 0.002315 +In 5.25922 14.0388 8.18001 0.002315 -0.001845 0.002513 +In 8.18001 5.25922 14.0388 0.002513 0.002315 -0.001845 +In 5.25922 8.18001 14.0388 0.002315 0.002513 -0.001845 +In 11.12042 8.18633 2.34192 -0.001485 0.001326 0.000455 +In 8.18633 11.12042 2.34192 0.001326 -0.001485 0.000455 +In 11.12042 2.34192 8.18633 -0.001485 0.000455 0.001326 +In 8.18633 2.34192 11.12042 0.001326 0.000455 -0.001485 +In 2.34192 11.12042 8.18633 0.000455 -0.001485 0.001326 +In 2.34192 8.18633 11.12042 0.000455 0.001326 -0.001485 +In 8.18212 5.26764 2.33669 0.000902 -0.001713 0.000223 +In 8.18212 2.33669 5.26764 0.000902 0.000223 -0.001713 +In 5.26764 8.18212 2.33669 -0.001713 0.000902 0.000223 +In 5.26764 2.33669 8.18212 -0.001713 0.000223 0.000902 +In 2.33669 8.18212 5.26764 0.000223 0.000902 -0.001713 +In 2.33669 5.26764 8.18212 0.000223 -0.001713 0.000902 +In 14.09727 14.09727 11.13787 -0.001567 -0.001567 -0.003815 +In 14.09727 11.13787 14.09727 -0.001567 -0.003815 -0.001567 +In 11.13787 14.09727 14.09727 -0.003815 -0.001567 -0.001567 +In 16.97673 8.18941 8.18941 -0.000427 0.000798 0.000798 +In 14.04942 14.04942 5.26734 0.000813 0.000813 -0.000708 +In 14.04942 5.26734 14.04942 0.000813 -0.000708 0.000813 +In 8.18941 16.97673 8.18941 0.000798 -0.000427 0.000798 +In 8.18941 8.18941 16.97673 0.000798 0.000798 -0.000427 +In 5.26734 14.04942 14.04942 -0.000708 0.000813 0.000813 +In 14.04933 11.11988 2.33973 0.000726 -0.000494 -0.000589 +In 11.11988 14.04933 2.33973 -0.000494 0.000726 -0.000589 +In 14.04933 2.33973 11.11988 0.000726 -0.000589 -0.000494 +In 11.11988 2.33973 14.04933 -0.000494 -0.000589 0.000726 +In 2.33973 14.04933 11.11988 -0.000589 0.000726 -0.000494 +In 14.05151 5.26084 2.32855 -0.000819 0.00109 0.000918 +In 2.33973 11.11988 14.04933 -0.000589 -0.000494 0.000726 +In 14.05151 2.32855 5.26084 -0.000819 0.000918 0.00109 +In 5.26084 14.05151 2.32855 0.00109 -0.000819 0.000918 +In 2.32855 14.05151 5.26084 0.000918 -0.000819 0.00109 +In 5.26084 2.32855 14.05151 0.00109 0.000918 -0.000819 +In 2.32855 5.26084 14.05151 0.000918 0.00109 -0.000819 +In 11.12381 2.30939 2.30939 -0.004658 0.002946 0.002946 +In 2.30939 11.12381 2.30939 0.002946 -0.004658 0.002946 +In 2.30939 2.30939 11.12381 0.002946 0.002946 -0.004658 +In 5.26411 2.34015 2.34015 -5.3e-5 -0.000576 -0.000576 +In 2.34015 5.26411 2.34015 -0.000576 -5.3e-5 -0.000576 +In 2.34015 2.34015 5.26411 -0.000576 -0.000576 -5.3e-5 +In 16.98275 11.12585 11.12585 0.000544 -0.000795 -0.000795 +In 11.12585 16.98275 11.12585 -0.000795 0.000544 -0.000795 +In 11.12585 11.12585 16.98275 -0.000795 -0.000795 0.000544 +In 16.97245 11.11556 5.26401 -0.000499 -0.000557 -0.000167 +In 16.97245 5.26401 11.11556 -0.000499 -0.000167 -0.000557 +In 11.11556 16.97245 5.26401 -0.000557 -0.000499 -0.000167 +In 11.11556 5.26401 16.97245 -0.000557 -0.000167 -0.000499 +In 5.26401 16.97245 11.11556 -0.000167 -0.000499 -0.000557 +In 16.96471 5.26027 5.26027 0.001011 -0.000104 -0.000104 +In 5.26401 11.11556 16.97245 -0.000167 -0.000557 -0.000499 +In 5.26027 16.96471 5.26027 -0.000104 0.001011 -0.000104 +In 5.26027 5.26027 16.96471 -0.000104 -0.000104 0.001011 +In 16.98231 14.04797 8.1911 -0.000988 0.001233 0.000686 +In 14.04797 16.98231 8.1911 0.001233 -0.000988 0.000686 +In 16.98231 8.1911 14.04797 -0.000988 0.000686 0.001233 +In 14.04797 8.1911 16.98231 0.001233 0.000686 -0.000988 +In 8.1911 16.98231 14.04797 0.000686 -0.000988 0.001233 +In 8.1911 14.04797 16.98231 0.000686 0.001233 -0.000988 +In 16.97199 8.18891 2.34238 -0.000815 2.0e-5 -0.000863 +In 16.97199 2.34238 8.18891 -0.000815 -0.000863 2.0e-5 +In 8.18891 16.97199 2.34238 2.0e-5 -0.000815 -0.000863 +In 2.34238 16.97199 8.18891 -0.000863 -0.000815 2.0e-5 +In 8.18891 2.34238 16.97199 2.0e-5 -0.000863 -0.000815 +In 2.34238 8.18891 16.97199 -0.000863 2.0e-5 -0.000815 +In 16.986 14.05562 14.05562 0.000827 0.000261 0.000261 +In 14.05562 16.986 14.05562 0.000261 0.000827 0.000261 +In 14.05562 14.05562 16.986 0.000261 0.000261 0.000827 +In 16.974 14.05045 2.34164 -0.00089 -0.000432 0.000124 +In 14.05045 16.974 2.34164 -0.000432 -0.00089 0.000124 +In 16.974 2.34164 14.05045 -0.00089 0.000124 -0.000432 +In 14.05045 2.34164 16.974 -0.000432 0.000124 -0.00089 +In 2.34164 16.974 14.05045 0.000124 -0.00089 -0.000432 +In 2.34164 14.05045 16.974 0.000124 -0.000432 -0.00089 +In 16.97553 2.33821 2.33821 -0.000301 0.000251 0.000251 +In 2.33821 16.97553 2.33821 0.000251 -0.000301 0.000251 +In 2.33821 2.33821 16.97553 0.000251 0.000251 -0.000301 +In 16.9793 16.9793 11.12569 -0.000419 -0.000419 -0.002379 +In 16.9793 11.12569 16.9793 -0.000419 -0.002379 -0.000419 +In 11.12569 16.9793 16.9793 -0.002379 -0.000419 -0.000419 +In 16.976 16.976 5.26459 -0.000541 -0.000541 0.000877 +In 16.976 5.26459 16.976 -0.000541 0.000877 -0.000541 +In 5.26459 16.976 16.976 0.000877 -0.000541 -0.000541 +In 16.9767 16.9767 16.9767 -1.0e-5 -1.0e-5 -1.0e-5 +P 8.58557 8.58557 8.58557 0.011404 0.011404 0.011404 +P 9.88883 9.88883 9.88883 -0.000429 -0.000429 -0.000429 +P 9.72418 6.66743 6.66743 0.003074 -0.009001 -0.009001 +P 6.66743 9.72418 6.66743 -0.009001 0.003074 -0.009001 +P 6.66743 6.66743 9.72418 -0.009001 -0.009001 0.003074 +P 12.59547 9.68247 6.72031 -0.001081 -0.000438 -0.00093 +P 12.59547 6.72031 9.68247 -0.001081 -0.00093 -0.000438 +P 9.68247 12.59547 6.72031 -0.000438 -0.001081 -0.00093 +P 9.68247 6.72031 12.59547 -0.000438 -0.00093 -0.001081 +P 6.72031 12.59547 9.68247 -0.00093 -0.001081 -0.000438 +P 6.72031 9.68247 12.59547 -0.00093 -0.000438 -0.001081 +P 9.65467 9.65467 3.80002 -0.000872 -0.000872 0.002283 +P 9.65467 3.80002 9.65467 -0.000872 0.002283 -0.000872 +P 3.80002 9.65467 9.65467 0.002283 -0.000872 -0.000872 +P 6.73696 6.73696 3.81365 -0.002046 -0.002046 -0.00087 +P 6.73696 3.81365 6.73696 -0.002046 -0.00087 -0.002046 +P 3.81365 6.73696 6.73696 -0.00087 -0.002046 -0.002046 +P 12.64875 12.64875 9.65221 0.004317 0.004317 0.000474 +P 12.64875 9.65221 12.64875 0.004317 0.000474 0.004317 +P 9.65221 12.64875 12.64875 0.000474 0.004317 0.004317 +P 12.58596 6.71177 3.78986 0.000839 0.00231 1.9e-5 +P 12.58596 3.78986 6.71177 0.000839 1.9e-5 0.00231 +P 6.71177 12.58596 3.78986 0.00231 0.000839 1.9e-5 +P 3.78986 12.58596 6.71177 1.9e-5 0.000839 0.00231 +P 6.71177 3.78986 12.58596 0.00231 1.9e-5 0.000839 +P 3.78986 6.71177 12.58596 1.9e-5 0.00231 0.000839 +P 9.6359 3.74774 3.74774 0.003213 0.00162 0.00162 +P 3.74774 9.6359 3.74774 0.00162 0.003213 0.00162 +P 3.74774 3.74774 9.6359 0.00162 0.00162 0.003213 +P 15.52209 9.65961 9.65961 -0.001425 -0.000367 -0.000367 +P 9.65961 15.52209 9.65961 -0.000367 -0.001425 -0.000367 +P 9.65961 9.65961 15.52209 -0.000367 -0.000367 -0.001425 +P 15.5066 6.72849 6.72849 -0.000895 0.000663 0.000663 +P 12.58889 12.58889 3.79959 0.000339 0.000339 -0.000204 +P 12.58889 3.79959 12.58889 0.000339 -0.000204 0.000339 +P 6.72849 15.5066 6.72849 0.000663 -0.000895 0.000663 +P 6.72849 6.72849 15.5066 0.000663 0.000663 -0.000895 +P 3.79959 12.58889 12.58889 -0.000204 0.000339 0.000339 +P 9.65421 6.72712 0.87615 0.000118 0.001172 -0.000742 +P 6.72712 9.65421 0.87615 0.001172 0.000118 -0.000742 +P 9.65421 0.87615 6.72712 0.000118 -0.000742 0.001172 +P 6.72712 0.87615 9.65421 0.001172 -0.000742 0.000118 +P 0.87615 9.65421 6.72712 -0.000742 0.000118 0.001172 +P 0.87615 6.72712 9.65421 -0.000742 0.001172 0.000118 +P 3.80537 3.80537 3.80537 -0.001223 -0.001223 -0.001223 +P 15.51599 12.58729 6.72881 -0.000735 -0.000652 0.000101 +P 12.58729 15.51599 6.72881 -0.000652 -0.000735 0.000101 +P 15.51599 6.72881 12.58729 -0.000735 0.000101 -0.000652 +P 12.58729 6.72881 15.51599 -0.000652 0.000101 -0.000735 +P 6.72881 15.51599 12.58729 0.000101 -0.000735 -0.000652 +P 6.72881 12.58729 15.51599 0.000101 -0.000652 -0.000735 +P 15.50524 9.65145 3.8044 -8.2e-5 3.5e-5 0.000835 +P 15.50524 3.8044 9.65145 -8.2e-5 0.000835 3.5e-5 +P 9.65145 15.50524 3.8044 3.5e-5 -8.2e-5 0.000835 +P 9.65145 3.8044 15.50524 3.5e-5 0.000835 -8.2e-5 +P 3.8044 15.50524 9.65145 0.000835 -8.2e-5 3.5e-5 +P 3.8044 9.65145 15.50524 0.000835 3.5e-5 -8.2e-5 +P 12.58378 9.65537 0.88036 -0.000426 0.000372 -0.000423 +P 9.65537 12.58378 0.88036 0.000372 -0.000426 -0.000423 +P 12.58378 0.88036 9.65537 -0.000426 -0.000423 0.000372 +P 9.65537 0.88036 12.58378 0.000372 -0.000423 -0.000426 +P 0.88036 12.58378 9.65537 -0.000423 -0.000426 0.000372 +P 0.88036 9.65537 12.58378 -0.000423 0.000372 -0.000426 +P 6.72239 3.80337 0.87119 0.000262 0.000442 2.9e-5 +P 6.72239 0.87119 3.80337 0.000262 2.9e-5 0.000442 +P 3.80337 6.72239 0.87119 0.000442 0.000262 2.9e-5 +P 3.80337 0.87119 6.72239 0.000442 2.9e-5 0.000262 +P 0.87119 6.72239 3.80337 2.9e-5 0.000262 0.000442 +P 0.87119 3.80337 6.72239 2.9e-5 0.000442 0.000262 +P 15.52542 12.59342 12.59342 0.001294 -7.5e-5 -7.5e-5 +P 12.59342 15.52542 12.59342 -7.5e-5 0.001294 -7.5e-5 +P 12.59342 12.59342 15.52542 -7.5e-5 -7.5e-5 0.001294 +P 15.50603 3.79657 3.79657 0.000584 0.000727 0.000727 +P 3.79657 15.50603 3.79657 0.000727 0.000584 0.000727 +P 3.79657 3.79657 15.50603 0.000727 0.000727 0.000584 +P 12.58168 3.79943 0.87002 2.1e-5 6.5e-5 0.000237 +P 12.58168 0.87002 3.79943 2.1e-5 0.000237 6.5e-5 +P 3.79943 12.58168 0.87002 6.5e-5 2.1e-5 0.000237 +P 0.87002 12.58168 3.79943 0.000237 2.1e-5 6.5e-5 +P 3.79943 0.87002 12.58168 6.5e-5 0.000237 2.1e-5 +P 0.87002 3.79943 12.58168 0.000237 6.5e-5 2.1e-5 +P 15.53175 15.53175 9.64641 -9.0e-6 -9.0e-6 0.003015 +P 15.53175 9.64641 15.53175 -9.0e-6 0.003015 -9.0e-6 +P 9.64641 15.53175 15.53175 0.003015 -9.0e-6 -9.0e-6 +P 15.51461 6.72637 0.87454 -0.00112 -0.000902 0.000485 +P 15.51461 0.87454 6.72637 -0.00112 0.000485 -0.000902 +P 6.72637 15.51461 0.87454 -0.000902 -0.00112 0.000485 +P 0.87454 15.51461 6.72637 0.000485 -0.00112 -0.000902 +P 6.72637 0.87454 15.51461 -0.000902 0.000485 -0.00112 +P 0.87454 6.72637 15.51461 0.000485 -0.000902 -0.00112 +P 9.64559 0.86319 0.86319 0.001619 0.0009 0.0009 +P 0.86319 9.64559 0.86319 0.0009 0.001619 0.0009 +P 0.86319 0.86319 9.64559 0.0009 0.0009 0.001619 +P 15.5121 15.5121 3.80452 0.000123 0.000123 -0.000983 +P 15.5121 3.80452 15.5121 0.000123 -0.000983 0.000123 +P 15.51412 12.58473 0.88032 -0.000176 0.000629 0.000207 +P 12.58473 15.51412 0.88032 0.000629 -0.000176 0.000207 +P 3.80452 15.5121 15.5121 -0.000983 0.000123 0.000123 +P 15.51412 0.88032 12.58473 -0.000176 0.000207 0.000629 +P 12.58473 0.88032 15.51412 0.000629 0.000207 -0.000176 +P 0.88032 15.51412 12.58473 0.000207 -0.000176 0.000629 +P 0.88032 12.58473 15.51412 0.000207 0.000629 -0.000176 +P 3.80143 0.87684 0.87684 -0.000314 -7.2e-5 -7.2e-5 +P 0.87684 3.80143 0.87684 -7.2e-5 -0.000314 -7.2e-5 +P 0.87684 0.87684 3.80143 -7.2e-5 -7.2e-5 -0.000314 +P 15.51424 15.51424 15.51424 0.000434 0.000434 0.000434 +P 15.51079 0.87632 0.87632 0.000362 7.5e-5 7.5e-5 +P 0.87632 15.51079 0.87632 7.5e-5 0.000362 7.5e-5 +P 0.87632 0.87632 15.51079 7.5e-5 7.5e-5 0.000362 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.5581683 stress="-7.05412 0.57273 0.57273 0.57273 -7.05412 0.57273 0.57273 0.57273 -7.05412" pbc="T T T" +In 11.19031 8.19049 8.19049 0.002785 0.000977 0.000977 +In 8.19049 11.19031 8.19049 0.000977 0.002785 0.000977 +In 8.19049 8.19049 11.19031 0.000977 0.000977 0.002785 +In 8.20242 8.20242 5.29161 -0.000136 -0.000136 -0.004425 +In 8.20242 5.29161 8.20242 -0.000136 -0.004425 -0.000136 +In 5.29161 8.20242 8.20242 -0.004425 -0.000136 -0.000136 +In 11.34463 11.34463 11.34463 0.004336 0.004336 0.004336 +In 11.12005 11.12005 5.24655 -0.001486 -0.001486 0.000792 +In 11.12005 5.24655 11.12005 -0.001486 0.000792 -0.001486 +In 5.24655 11.12005 11.12005 0.000792 -0.001486 -0.001486 +In 11.11618 5.18623 5.18623 -0.000327 -0.003829 -0.003829 +In 5.18623 11.11618 5.18623 -0.003829 -0.000327 -0.003829 +In 5.18623 5.18623 11.11618 -0.003829 -0.003829 -0.000327 +In 5.2689 5.2689 5.2689 -0.000698 -0.000698 -0.000698 +In 14.06474 11.12286 8.19975 -0.001999 -0.000849 0.000887 +In 14.06474 8.19975 11.12286 -0.001999 0.000887 -0.000849 +In 11.12286 14.06474 8.19975 -0.000849 -0.001999 0.000887 +In 11.12286 8.19975 14.06474 -0.000849 0.000887 -0.001999 +In 8.19975 14.06474 11.12286 0.000887 -0.001999 -0.000849 +In 8.19975 11.12286 14.06474 0.000887 -0.000849 -0.001999 +In 14.03852 8.18041 5.2598 -0.000266 0.001298 -0.000249 +In 14.03852 5.2598 8.18041 -0.000266 -0.000249 0.001298 +In 8.18041 14.03852 5.2598 0.001298 -0.000266 -0.000249 +In 5.2598 14.03852 8.18041 -0.000249 -0.000266 0.001298 +In 8.18041 5.2598 14.03852 0.001298 -0.000249 -0.000266 +In 5.2598 8.18041 14.03852 -0.000249 0.001298 -0.000266 +In 11.12007 8.18667 2.34188 0.000249 0.000669 0.000815 +In 8.18667 11.12007 2.34188 0.000669 0.000249 0.000815 +In 11.12007 2.34188 8.18667 0.000249 0.000815 0.000669 +In 8.18667 2.34188 11.12007 0.000669 0.000815 0.000249 +In 2.34188 11.12007 8.18667 0.000815 0.000249 0.000669 +In 2.34188 8.18667 11.12007 0.000815 0.000669 0.000249 +In 8.18213 5.26782 2.33658 0.002555 -0.0042 0.000539 +In 8.18213 2.33658 5.26782 0.002555 0.000539 -0.0042 +In 5.26782 8.18213 2.33658 -0.0042 0.002555 0.000539 +In 5.26782 2.33658 8.18213 -0.0042 0.000539 0.002555 +In 2.33658 8.18213 5.26782 0.000539 0.002555 -0.0042 +In 2.33658 5.26782 8.18213 0.000539 -0.0042 0.002555 +In 14.09678 14.09678 11.13822 0.001817 0.001817 -0.00305 +In 14.09678 11.13822 14.09678 0.001817 -0.00305 0.001817 +In 11.13822 14.09678 14.09678 -0.00305 0.001817 0.001817 +In 16.97655 8.18956 8.18956 -0.000498 0.000178 0.000178 +In 14.04945 14.04945 5.26717 0.001626 0.001626 -0.000314 +In 14.04945 5.26717 14.04945 0.001626 -0.000314 0.001626 +In 8.18956 16.97655 8.18956 0.000178 -0.000498 0.000178 +In 8.18956 8.18956 16.97655 0.000178 0.000178 -0.000498 +In 5.26717 14.04945 14.04945 -0.000314 0.001626 0.001626 +In 14.04928 11.11984 2.33972 0.00164 -0.000276 -0.001155 +In 11.11984 14.04928 2.33972 -0.000276 0.00164 -0.001155 +In 14.04928 2.33972 11.11984 0.00164 -0.001155 -0.000276 +In 11.11984 2.33972 14.04928 -0.000276 -0.001155 0.00164 +In 2.33972 14.04928 11.11984 -0.001155 0.00164 -0.000276 +In 14.05109 5.26077 2.329 0.00035 0.000956 -0.000222 +In 2.33972 11.11984 14.04928 -0.001155 -0.000276 0.00164 +In 14.05109 2.329 5.26077 0.00035 -0.000222 0.000956 +In 5.26077 14.05109 2.329 0.000956 0.00035 -0.000222 +In 2.329 14.05109 5.26077 -0.000222 0.00035 0.000956 +In 5.26077 2.329 14.05109 0.000956 -0.000222 0.00035 +In 2.329 5.26077 14.05109 -0.000222 0.000956 0.00035 +In 11.12358 2.31003 2.31003 -0.003128 0.001275 0.001275 +In 2.31003 11.12358 2.31003 0.001275 -0.003128 0.001275 +In 2.31003 2.31003 11.12358 0.001275 0.001275 -0.003128 +In 5.26395 2.34013 2.34013 0.000863 -0.001401 -0.001401 +In 2.34013 5.26395 2.34013 -0.001401 0.000863 -0.001401 +In 2.34013 2.34013 5.26395 -0.001401 -0.001401 0.000863 +In 16.98269 11.1256 11.1256 0.000589 0.000356 0.000356 +In 11.1256 16.98269 11.1256 0.000356 0.000589 0.000356 +In 11.1256 11.1256 16.98269 0.000356 0.000356 0.000589 +In 16.97246 11.11544 5.26416 -0.000437 0.000516 -0.001283 +In 16.97246 5.26416 11.11544 -0.000437 -0.001283 0.000516 +In 11.11544 16.97246 5.26416 0.000516 -0.000437 -0.001283 +In 11.11544 5.26416 16.97246 0.000516 -0.001283 -0.000437 +In 5.26416 16.97246 11.11544 -0.001283 -0.000437 0.000516 +In 16.96486 5.26049 5.26049 0.00029 -0.000898 -0.000898 +In 5.26416 11.11544 16.97246 -0.001283 0.000516 -0.000437 +In 5.26049 16.96486 5.26049 -0.000898 0.00029 -0.000898 +In 5.26049 5.26049 16.96486 -0.000898 -0.000898 0.00029 +In 16.98215 14.04794 8.19123 -0.00125 0.002393 0.00061 +In 14.04794 16.98215 8.19123 0.002393 -0.00125 0.00061 +In 16.98215 8.19123 14.04794 -0.00125 0.00061 0.002393 +In 14.04794 8.19123 16.98215 0.002393 0.00061 -0.00125 +In 8.19123 16.98215 14.04794 0.00061 -0.00125 0.002393 +In 8.19123 14.04794 16.98215 0.00061 0.002393 -0.00125 +In 16.97181 8.18885 2.34243 -0.0004 0.000277 -0.002071 +In 16.97181 2.34243 8.18885 -0.0004 -0.002071 0.000277 +In 8.18885 16.97181 2.34243 0.000277 -0.0004 -0.002071 +In 2.34243 16.97181 8.18885 -0.002071 -0.0004 0.000277 +In 8.18885 2.34243 16.97181 0.000277 -0.002071 -0.0004 +In 2.34243 8.18885 16.97181 -0.002071 0.000277 -0.0004 +In 16.98579 14.05567 14.05567 0.002102 0.000534 0.000534 +In 14.05567 16.98579 14.05567 0.000534 0.002102 0.000534 +In 14.05567 14.05567 16.98579 0.000534 0.000534 0.002102 +In 16.97408 14.05043 2.34155 -0.001067 -0.000513 0.000111 +In 14.05043 16.97408 2.34155 -0.000513 -0.001067 0.000111 +In 16.97408 2.34155 14.05043 -0.001067 0.000111 -0.000513 +In 14.05043 2.34155 16.97408 -0.000513 0.000111 -0.001067 +In 2.34155 16.97408 14.05043 0.000111 -0.001067 -0.000513 +In 2.34155 14.05043 16.97408 0.000111 -0.000513 -0.001067 +In 16.97543 2.33818 2.33818 -0.000239 0.000589 0.000589 +In 2.33818 16.97543 2.33818 0.000589 -0.000239 0.000589 +In 2.33818 2.33818 16.97543 0.000589 0.000589 -0.000239 +In 16.97932 16.97932 11.12577 -0.000126 -0.000126 -0.001551 +In 16.97932 11.12577 16.97932 -0.000126 -0.001551 -0.000126 +In 11.12577 16.97932 16.97932 -0.001551 -0.000126 -0.000126 +In 16.97591 16.97591 5.26447 -0.000393 -0.000393 0.00151 +In 16.97591 5.26447 16.97591 -0.000393 0.00151 -0.000393 +In 5.26447 16.97591 16.97591 0.00151 -0.000393 -0.000393 +In 16.97675 16.97675 16.97675 -5.7e-5 -5.7e-5 -5.7e-5 +P 8.58788 8.58788 8.58788 0.004873 0.004873 0.004873 +P 9.8905 9.8905 9.8905 0.002835 0.002835 0.002835 +P 9.72299 6.66683 6.66683 -0.0014 -0.00407 -0.00407 +P 6.66683 9.72299 6.66683 -0.00407 -0.0014 -0.00407 +P 6.66683 6.66683 9.72299 -0.00407 -0.00407 -0.0014 +P 12.59463 9.68197 6.72078 -0.000677 0.002213 -0.001266 +P 12.59463 6.72078 9.68197 -0.000677 -0.001266 0.002213 +P 9.68197 12.59463 6.72078 0.002213 -0.000677 -0.001266 +P 9.68197 6.72078 12.59463 0.002213 -0.001266 -0.000677 +P 6.72078 12.59463 9.68197 -0.001266 -0.000677 0.002213 +P 6.72078 9.68197 12.59463 -0.001266 0.002213 -0.000677 +P 9.65447 9.65447 3.8005 0.000873 0.000873 0.00091 +P 9.65447 3.8005 9.65447 0.000873 0.00091 0.000873 +P 3.8005 9.65447 9.65447 0.00091 0.000873 0.000873 +P 6.73662 6.73662 3.8134 -0.002846 -0.002846 -0.002224 +P 6.73662 3.8134 6.73662 -0.002846 -0.002224 -0.002846 +P 3.8134 6.73662 6.73662 -0.002224 -0.002846 -0.002846 +P 12.64898 12.64898 9.65221 0.003409 0.003409 -0.00228 +P 12.64898 9.65221 12.64898 0.003409 -0.00228 0.003409 +P 9.65221 12.64898 12.64898 -0.00228 0.003409 0.003409 +P 12.58596 6.71236 3.7899 -0.001725 0.000738 0.002722 +P 12.58596 3.7899 6.71236 -0.001725 0.002722 0.000738 +P 6.71236 12.58596 3.7899 0.000738 -0.001725 0.002722 +P 3.7899 12.58596 6.71236 0.002722 -0.001725 0.000738 +P 6.71236 3.7899 12.58596 0.000738 0.002722 -0.001725 +P 3.7899 6.71236 12.58596 0.002722 0.000738 -0.001725 +P 9.63609 3.74842 3.74842 0.002729 0.003042 0.003042 +P 3.74842 9.63609 3.74842 0.003042 0.002729 0.003042 +P 3.74842 3.74842 9.63609 0.003042 0.003042 0.002729 +P 15.52186 9.6596 9.6596 -0.002415 -0.000609 -0.000609 +P 9.6596 15.52186 9.6596 -0.000609 -0.002415 -0.000609 +P 9.6596 9.6596 15.52186 -0.000609 -0.000609 -0.002415 +P 15.5066 6.72859 6.72859 -0.001881 0.001019 0.001019 +P 12.5891 12.5891 3.79939 -0.001745 -0.001745 0.001182 +P 12.5891 3.79939 12.5891 -0.001745 0.001182 -0.001745 +P 6.72859 15.5066 6.72859 0.001019 -0.001881 0.001019 +P 6.72859 6.72859 15.5066 0.001019 0.001019 -0.001881 +P 3.79939 12.5891 12.5891 0.001182 -0.001745 -0.001745 +P 9.65422 6.72731 0.87601 -0.000507 0.000886 0.000208 +P 6.72731 9.65422 0.87601 0.000886 -0.000507 0.000208 +P 9.65422 0.87601 6.72731 -0.000507 0.000208 0.000886 +P 6.72731 0.87601 9.65422 0.000886 0.000208 -0.000507 +P 0.87601 9.65422 6.72731 0.000208 -0.000507 0.000886 +P 0.87601 6.72731 9.65422 0.000208 0.000886 -0.000507 +P 3.80518 3.80518 3.80518 -0.000433 -0.000433 -0.000433 +P 15.5159 12.58726 6.72863 -0.001507 -0.001212 0.001726 +P 12.58726 15.5159 6.72863 -0.001212 -0.001507 0.001726 +P 15.5159 6.72863 12.58726 -0.001507 0.001726 -0.001212 +P 12.58726 6.72863 15.5159 -0.001212 0.001726 -0.001507 +P 6.72863 15.5159 12.58726 0.001726 -0.001507 -0.001212 +P 6.72863 12.58726 15.5159 0.001726 -0.001212 -0.001507 +P 15.50511 9.65155 3.80458 -0.000168 -0.000993 0.000965 +P 15.50511 3.80458 9.65155 -0.000168 0.000965 -0.000993 +P 9.65155 15.50511 3.80458 -0.000993 -0.000168 0.000965 +P 9.65155 3.80458 15.50511 -0.000993 0.000965 -0.000168 +P 3.80458 15.50511 9.65155 0.000965 -0.000168 -0.000993 +P 3.80458 9.65155 15.50511 0.000965 -0.000993 -0.000168 +P 12.58372 9.65548 0.88031 -0.0007 -0.000562 -0.000192 +P 9.65548 12.58372 0.88031 -0.000562 -0.0007 -0.000192 +P 12.58372 0.88031 9.65548 -0.0007 -0.000192 -0.000562 +P 9.65548 0.88031 12.58372 -0.000562 -0.000192 -0.0007 +P 0.88031 12.58372 9.65548 -0.000192 -0.0007 -0.000562 +P 0.88031 9.65548 12.58372 -0.000192 -0.000562 -0.0007 +P 6.72235 3.8034 0.87126 0.001181 -0.000157 -0.000165 +P 6.72235 0.87126 3.8034 0.001181 -0.000165 -0.000157 +P 3.8034 6.72235 0.87126 -0.000157 0.001181 -0.000165 +P 3.8034 0.87126 6.72235 -0.000157 -0.000165 0.001181 +P 0.87126 6.72235 3.8034 -0.000165 0.001181 -0.000157 +P 0.87126 3.8034 6.72235 -0.000165 -0.000157 0.001181 +P 15.52579 12.59341 12.59341 -0.001569 -0.000705 -0.000705 +P 12.59341 15.52579 12.59341 -0.000705 -0.001569 -0.000705 +P 12.59341 12.59341 15.52579 -0.000705 -0.000705 -0.001569 +P 15.50619 3.79669 3.79669 -0.000325 0.000928 0.000928 +P 3.79669 15.50619 3.79669 0.000928 -0.000325 0.000928 +P 3.79669 3.79669 15.50619 0.000928 0.000928 -0.000325 +P 12.5817 3.79951 0.8699 -0.001336 -0.00041 0.002174 +P 12.5817 0.8699 3.79951 -0.001336 0.002174 -0.00041 +P 3.79951 12.5817 0.8699 -0.00041 -0.001336 0.002174 +P 0.8699 12.5817 3.79951 0.002174 -0.001336 -0.00041 +P 3.79951 0.8699 12.5817 -0.00041 0.002174 -0.001336 +P 0.8699 3.79951 12.5817 0.002174 -0.00041 -0.001336 +P 15.53142 15.53142 9.64704 0.001519 0.001519 3.0e-5 +P 15.53142 9.64704 15.53142 0.001519 3.0e-5 0.001519 +P 9.64704 15.53142 15.53142 3.0e-5 0.001519 0.001519 +P 15.51424 6.7261 0.87467 4.0e-5 0.000539 -0.000351 +P 15.51424 0.87467 6.7261 4.0e-5 -0.000351 0.000539 +P 6.7261 15.51424 0.87467 0.000539 4.0e-5 -0.000351 +P 0.87467 15.51424 6.7261 -0.000351 4.0e-5 0.000539 +P 6.7261 0.87467 15.51424 0.000539 -0.000351 4.0e-5 +P 0.87467 6.7261 15.51424 -0.000351 0.000539 4.0e-5 +P 9.64581 0.8634 0.8634 6.5e-5 0.00075 0.00075 +P 0.8634 9.64581 0.8634 0.00075 6.5e-5 0.00075 +P 0.8634 0.8634 9.64581 0.00075 0.00075 6.5e-5 +P 15.51203 15.51203 3.80423 0.000823 0.000823 0.000445 +P 15.51203 3.80423 15.51203 0.000823 0.000445 0.000823 +P 15.51392 12.58496 0.88038 0.001518 -0.001428 -0.000654 +P 12.58496 15.51392 0.88038 -0.001428 0.001518 -0.000654 +P 3.80423 15.51203 15.51203 0.000445 0.000823 0.000823 +P 15.51392 0.88038 12.58496 0.001518 -0.000654 -0.001428 +P 12.58496 0.88038 15.51392 -0.001428 -0.000654 0.001518 +P 0.88038 15.51392 12.58496 -0.000654 0.001518 -0.001428 +P 0.88038 12.58496 15.51392 -0.000654 -0.001428 0.001518 +P 3.80124 0.87684 0.87684 0.00112 -0.000622 -0.000622 +P 0.87684 3.80124 0.87684 -0.000622 0.00112 -0.000622 +P 0.87684 0.87684 3.80124 -0.000622 -0.000622 0.00112 +P 15.51434 15.51434 15.51434 9.6e-5 9.6e-5 9.6e-5 +P 15.51085 0.87627 0.87627 -0.000489 0.0005 0.0005 +P 0.87627 15.51085 0.87627 0.0005 -0.000489 0.0005 +P 0.87627 0.87627 15.51085 0.0005 0.0005 -0.000489 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55824559 stress="-7.05287 0.57698 0.57698 0.57698 -7.05287 0.57698 0.57698 0.57698 -7.05287" pbc="T T T" +In 11.19028 8.19046 8.19046 0.001998 -0.000207 -0.000207 +In 8.19046 11.19028 8.19046 -0.000207 0.001998 -0.000207 +In 8.19046 8.19046 11.19028 -0.000207 -0.000207 0.001998 +In 8.20233 8.20233 5.29122 -0.001099 -0.001099 -0.002337 +In 8.20233 5.29122 8.20233 -0.001099 -0.002337 -0.001099 +In 5.29122 8.20233 8.20233 -0.002337 -0.001099 -0.001099 +In 11.34507 11.34507 11.34507 0.003397 0.003397 0.003397 +In 11.11999 11.11999 5.24661 -0.001159 -0.001159 0.000165 +In 11.11999 5.24661 11.11999 -0.001159 0.000165 -0.001159 +In 5.24661 11.11999 11.11999 0.000165 -0.001159 -0.001159 +In 11.11612 5.18616 5.18616 0.001885 -0.002237 -0.002237 +In 5.18616 11.11612 5.18616 -0.002237 0.001885 -0.002237 +In 5.18616 5.18616 11.11612 -0.002237 -0.002237 0.001885 +In 5.26882 5.26882 5.26882 -0.000696 -0.000696 -0.000696 +In 14.06458 11.12277 8.19977 -0.00128 -0.00061 0.00065 +In 14.06458 8.19977 11.12277 -0.00128 0.00065 -0.00061 +In 11.12277 14.06458 8.19977 -0.00061 -0.00128 0.00065 +In 11.12277 8.19977 14.06458 -0.00061 0.00065 -0.00128 +In 8.19977 14.06458 11.12277 0.00065 -0.00128 -0.00061 +In 8.19977 11.12277 14.06458 0.00065 -0.00061 -0.00128 +In 14.03846 8.18054 5.25986 -0.000453 0.000678 0.00027 +In 14.03846 5.25986 8.18054 -0.000453 0.00027 0.000678 +In 8.18054 14.03846 5.25986 0.000678 -0.000453 0.00027 +In 5.25986 14.03846 8.18054 0.00027 -0.000453 0.000678 +In 8.18054 5.25986 14.03846 0.000678 0.00027 -0.000453 +In 5.25986 8.18054 14.03846 0.00027 0.000678 -0.000453 +In 11.12004 8.18675 2.34192 0.000179 0.000129 0.000683 +In 8.18675 11.12004 2.34192 0.000129 0.000179 0.000683 +In 11.12004 2.34192 8.18675 0.000179 0.000683 0.000129 +In 8.18675 2.34192 11.12004 0.000129 0.000683 0.000179 +In 2.34192 11.12004 8.18675 0.000683 0.000179 0.000129 +In 2.34192 8.18675 11.12004 0.000683 0.000129 0.000179 +In 8.1823 5.26757 2.3366 0.001496 -0.001994 0.000164 +In 8.1823 2.3366 5.26757 0.001496 0.000164 -0.001994 +In 5.26757 8.1823 2.3366 -0.001994 0.001496 0.000164 +In 5.26757 2.3366 8.1823 -0.001994 0.000164 0.001496 +In 2.3366 8.1823 5.26757 0.000164 0.001496 -0.001994 +In 2.3366 5.26757 8.1823 0.000164 -0.001994 0.001496 +In 14.09683 14.09683 11.13807 0.002121 0.002121 -0.001394 +In 14.09683 11.13807 14.09683 0.002121 -0.001394 0.002121 +In 11.13807 14.09683 14.09683 -0.001394 0.002121 0.002121 +In 16.9765 8.18959 8.18959 -0.000652 -8.0e-6 -8.0e-6 +In 14.04955 14.04955 5.26713 0.000301 0.000301 0.000155 +In 14.04955 5.26713 14.04955 0.000301 0.000155 0.000301 +In 8.18959 16.9765 8.18959 -8.0e-6 -0.000652 -8.0e-6 +In 8.18959 8.18959 16.9765 -8.0e-6 -8.0e-6 -0.000652 +In 5.26713 14.04955 14.04955 0.000155 0.000301 0.000301 +In 14.04938 11.11982 2.33965 0.000372 -0.000267 -0.000275 +In 11.11982 14.04938 2.33965 -0.000267 0.000372 -0.000275 +In 14.04938 2.33965 11.11982 0.000372 -0.000275 -0.000267 +In 11.11982 2.33965 14.04938 -0.000267 -0.000275 0.000372 +In 2.33965 14.04938 11.11982 -0.000275 0.000372 -0.000267 +In 14.05106 5.26082 2.32904 -0.000369 0.001429 0.000322 +In 2.33965 11.11982 14.04938 -0.000275 -0.000267 0.000372 +In 14.05106 2.32904 5.26082 -0.000369 0.000322 0.001429 +In 5.26082 14.05106 2.32904 0.001429 -0.000369 0.000322 +In 2.32904 14.05106 5.26082 0.000322 -0.000369 0.001429 +In 5.26082 2.32904 14.05106 0.001429 0.000322 -0.000369 +In 2.32904 5.26082 14.05106 0.000322 0.001429 -0.000369 +In 11.12335 2.31019 2.31019 -0.001918 0.000623 0.000623 +In 2.31019 11.12335 2.31019 0.000623 -0.001918 0.000623 +In 2.31019 2.31019 11.12335 0.000623 0.000623 -0.001918 +In 5.26399 2.34004 2.34004 0.000825 -0.000636 -0.000636 +In 2.34004 5.26399 2.34004 -0.000636 0.000825 -0.000636 +In 2.34004 2.34004 5.26399 -0.000636 -0.000636 0.000825 +In 16.98272 11.12559 11.12559 -0.000269 6.4e-5 6.4e-5 +In 11.12559 16.98272 11.12559 6.4e-5 -0.000269 6.4e-5 +In 11.12559 11.12559 16.98272 6.4e-5 6.4e-5 -0.000269 +In 16.97243 11.11546 5.26409 -1.7e-5 0.000668 -0.000155 +In 16.97243 5.26409 11.11546 -1.7e-5 -0.000155 0.000668 +In 11.11546 16.97243 5.26409 0.000668 -1.7e-5 -0.000155 +In 11.11546 5.26409 16.97243 0.000668 -0.000155 -1.7e-5 +In 5.26409 16.97243 11.11546 -0.000155 -1.7e-5 0.000668 +In 16.96489 5.26046 5.26046 -0.000106 0.000324 0.000324 +In 5.26409 11.11546 16.97243 -0.000155 0.000668 -1.7e-5 +In 5.26046 16.96489 5.26046 0.000324 -0.000106 0.000324 +In 5.26046 5.26046 16.96489 0.000324 0.000324 -0.000106 +In 16.98205 14.04809 8.19129 -0.000779 0.00044 5.5e-5 +In 14.04809 16.98205 8.19129 0.00044 -0.000779 5.5e-5 +In 16.98205 8.19129 14.04809 -0.000779 5.5e-5 0.00044 +In 14.04809 8.19129 16.98205 0.00044 5.5e-5 -0.000779 +In 8.19129 16.98205 14.04809 5.5e-5 -0.000779 0.00044 +In 8.19129 14.04809 16.98205 5.5e-5 0.00044 -0.000779 +In 16.97176 8.18886 2.3423 -0.000226 0.0002 -0.000987 +In 16.97176 2.3423 8.18886 -0.000226 -0.000987 0.0002 +In 8.18886 16.97176 2.3423 0.0002 -0.000226 -0.000987 +In 2.3423 16.97176 8.18886 -0.000987 -0.000226 0.0002 +In 8.18886 2.3423 16.97176 0.0002 -0.000987 -0.000226 +In 2.3423 8.18886 16.97176 -0.000987 0.0002 -0.000226 +In 16.98591 14.05571 14.05571 0.00111 -0.000222 -0.000222 +In 14.05571 16.98591 14.05571 -0.000222 0.00111 -0.000222 +In 14.05571 14.05571 16.98591 -0.000222 -0.000222 0.00111 +In 16.97402 14.05039 2.34155 -2.8e-5 -0.000732 0.000418 +In 14.05039 16.97402 2.34155 -0.000732 -2.8e-5 0.000418 +In 16.97402 2.34155 14.05039 -2.8e-5 0.000418 -0.000732 +In 14.05039 2.34155 16.97402 -0.000732 0.000418 -2.8e-5 +In 2.34155 16.97402 14.05039 0.000418 -2.8e-5 -0.000732 +In 2.34155 14.05039 16.97402 0.000418 -0.000732 -2.8e-5 +In 16.9754 2.33821 2.33821 -0.000121 0.000576 0.000576 +In 2.33821 16.9754 2.33821 0.000576 -0.000121 0.000576 +In 2.33821 2.33821 16.9754 0.000576 0.000576 -0.000121 +In 16.97931 16.97931 11.12568 0.000592 0.000592 -0.001204 +In 16.97931 11.12568 16.97931 0.000592 -0.001204 0.000592 +In 11.12568 16.97931 16.97931 -0.001204 0.000592 0.000592 +In 16.97587 16.97587 5.26455 -5.0e-6 -5.0e-6 0.001259 +In 16.97587 5.26455 16.97587 -5.0e-6 0.001259 -5.0e-6 +In 5.26455 16.97587 16.97587 0.001259 -5.0e-6 -5.0e-6 +In 16.97675 16.97675 16.97675 5.2e-5 5.2e-5 5.2e-5 +P 8.58848 8.58848 8.58848 0.002885 0.002885 0.002885 +P 9.89089 9.89089 9.89089 0.005082 0.005082 0.005082 +P 9.72276 6.6665 6.6665 -0.001368 -0.001741 -0.001741 +P 6.6665 9.72276 6.6665 -0.001741 -0.001368 -0.001741 +P 6.6665 6.6665 9.72276 -0.001741 -0.001741 -0.001368 +P 12.59448 9.68205 6.72076 -0.000332 0.001301 -0.000531 +P 12.59448 6.72076 9.68205 -0.000332 -0.000531 0.001301 +P 9.68205 12.59448 6.72076 0.001301 -0.000332 -0.000531 +P 9.68205 6.72076 12.59448 0.001301 -0.000531 -0.000332 +P 6.72076 12.59448 9.68205 -0.000531 -0.000332 0.001301 +P 6.72076 9.68205 12.59448 -0.000531 0.001301 -0.000332 +P 9.6545 9.6545 3.80062 0.000686 0.000686 -0.000456 +P 9.6545 3.80062 9.6545 0.000686 -0.000456 0.000686 +P 3.80062 9.6545 9.6545 -0.000456 0.000686 0.000686 +P 6.73639 6.73639 3.81323 -0.001855 -0.001855 -0.003099 +P 6.73639 3.81323 6.73639 -0.001855 -0.003099 -0.001855 +P 3.81323 6.73639 6.73639 -0.003099 -0.001855 -0.001855 +P 12.64923 12.64923 9.65207 0.00173 0.00173 -0.000666 +P 12.64923 9.65207 12.64923 0.00173 -0.000666 0.00173 +P 9.65207 12.64923 12.64923 -0.000666 0.00173 0.00173 +P 12.58585 6.71248 3.79008 -0.000889 7.1e-5 0.001408 +P 12.58585 3.79008 6.71248 -0.000889 0.001408 7.1e-5 +P 6.71248 12.58585 3.79008 7.1e-5 -0.000889 0.001408 +P 3.79008 12.58585 6.71248 0.001408 -0.000889 7.1e-5 +P 6.71248 3.79008 12.58585 7.1e-5 0.001408 -0.000889 +P 3.79008 6.71248 12.58585 0.001408 7.1e-5 -0.000889 +P 9.63629 3.7487 3.7487 0.001036 0.000586 0.000586 +P 3.7487 9.63629 3.7487 0.000586 0.001036 0.000586 +P 3.7487 3.7487 9.63629 0.000586 0.000586 0.001036 +P 15.52168 9.65956 9.65956 -0.00128 -6.3e-5 -6.3e-5 +P 9.65956 15.52168 9.65956 -6.3e-5 -0.00128 -6.3e-5 +P 9.65956 9.65956 15.52168 -6.3e-5 -6.3e-5 -0.00128 +P 15.50648 6.72867 6.72867 -0.001083 0.000257 0.000257 +P 12.58901 12.58901 3.79944 -0.000764 -0.000764 0.000348 +P 12.58901 3.79944 12.58901 -0.000764 0.000348 -0.000764 +P 6.72867 15.50648 6.72867 0.000257 -0.001083 0.000257 +P 6.72867 6.72867 15.50648 0.000257 0.000257 -0.001083 +P 3.79944 12.58901 12.58901 0.000348 -0.000764 -0.000764 +P 9.65419 6.72739 0.87601 1.1e-5 -7.0e-5 0.000379 +P 6.72739 9.65419 0.87601 -7.0e-5 1.1e-5 0.000379 +P 9.65419 0.87601 6.72739 1.1e-5 0.000379 -7.0e-5 +P 6.72739 0.87601 9.65419 -7.0e-5 0.000379 1.1e-5 +P 0.87601 9.65419 6.72739 0.000379 1.1e-5 -7.0e-5 +P 0.87601 6.72739 9.65419 0.000379 -7.0e-5 1.1e-5 +P 3.80513 3.80513 3.80513 -0.000985 -0.000985 -0.000985 +P 15.51579 12.58718 6.72873 -0.000746 -0.000442 0.001188 +P 12.58718 15.51579 6.72873 -0.000442 -0.000746 0.001188 +P 15.51579 6.72873 12.58718 -0.000746 0.001188 -0.000442 +P 12.58718 6.72873 15.51579 -0.000442 0.001188 -0.000746 +P 6.72873 15.51579 12.58718 0.001188 -0.000746 -0.000442 +P 6.72873 12.58718 15.51579 0.001188 -0.000442 -0.000746 +P 15.50509 9.6515 3.80467 0.000164 -0.000684 -0.000263 +P 15.50509 3.80467 9.6515 0.000164 -0.000263 -0.000684 +P 9.6515 15.50509 3.80467 -0.000684 0.000164 -0.000263 +P 9.6515 3.80467 15.50509 -0.000684 -0.000263 0.000164 +P 3.80467 15.50509 9.6515 -0.000263 0.000164 -0.000684 +P 3.80467 9.6515 15.50509 -0.000263 -0.000684 0.000164 +P 12.58366 9.65546 0.88029 0.000385 -0.000668 -0.000406 +P 9.65546 12.58366 0.88029 -0.000668 0.000385 -0.000406 +P 12.58366 0.88029 9.65546 0.000385 -0.000406 -0.000668 +P 9.65546 0.88029 12.58366 -0.000668 -0.000406 0.000385 +P 0.88029 12.58366 9.65546 -0.000406 0.000385 -0.000668 +P 0.88029 9.65546 12.58366 -0.000406 -0.000668 0.000385 +P 6.72242 3.80339 0.87126 0.001086 -0.000939 -0.000602 +P 6.72242 0.87126 3.80339 0.001086 -0.000602 -0.000939 +P 3.80339 6.72242 0.87126 -0.000939 0.001086 -0.000602 +P 3.80339 0.87126 6.72242 -0.000939 -0.000602 0.001086 +P 0.87126 6.72242 3.80339 -0.000602 0.001086 -0.000939 +P 0.87126 3.80339 6.72242 -0.000602 -0.000939 0.001086 +P 15.52573 12.59336 12.59336 -0.00096 3.8e-5 3.8e-5 +P 12.59336 15.52573 12.59336 3.8e-5 -0.00096 3.8e-5 +P 12.59336 12.59336 15.52573 3.8e-5 3.8e-5 -0.00096 +P 15.50619 3.79677 3.79677 -0.000535 0.000399 0.000399 +P 3.79677 15.50619 3.79677 0.000399 -0.000535 0.000399 +P 3.79677 3.79677 15.50619 0.000399 0.000399 -0.000535 +P 12.58161 3.79949 0.87002 -0.000744 -0.00049 0.001449 +P 12.58161 0.87002 3.79949 -0.000744 0.001449 -0.00049 +P 3.79949 12.58161 0.87002 -0.00049 -0.000744 0.001449 +P 0.87002 12.58161 3.79949 0.001449 -0.000744 -0.00049 +P 3.79949 0.87002 12.58161 -0.00049 0.001449 -0.000744 +P 0.87002 3.79949 12.58161 0.001449 -0.00049 -0.000744 +P 15.53147 15.53147 9.64712 0.001636 0.001636 -0.000364 +P 15.53147 9.64712 15.53147 0.001636 -0.000364 0.001636 +P 9.64712 15.53147 15.53147 -0.000364 0.001636 0.001636 +P 15.5142 6.72611 0.87466 -3.3e-5 0.000497 -0.000618 +P 15.5142 0.87466 6.72611 -3.3e-5 -0.000618 0.000497 +P 6.72611 15.5142 0.87466 0.000497 -3.3e-5 -0.000618 +P 0.87466 15.5142 6.72611 -0.000618 -3.3e-5 0.000497 +P 6.72611 0.87466 15.5142 0.000497 -0.000618 -3.3e-5 +P 0.87466 6.72611 15.5142 -0.000618 0.000497 -3.3e-5 +P 9.64584 0.86348 0.86348 -7.1e-5 0.000341 0.000341 +P 0.86348 9.64584 0.86348 0.000341 -7.1e-5 0.000341 +P 0.86348 0.86348 9.64584 0.000341 0.000341 -7.1e-5 +P 15.51208 15.51208 3.80422 0.000667 0.000667 0.0002 +P 15.51208 3.80422 15.51208 0.000667 0.0002 0.000667 +P 15.51399 12.5849 0.88035 0.001178 -0.001026 -0.000555 +P 12.5849 15.51399 0.88035 -0.001026 0.001178 -0.000555 +P 3.80422 15.51208 15.51208 0.0002 0.000667 0.000667 +P 15.51399 0.88035 12.5849 0.001178 -0.000555 -0.001026 +P 12.5849 0.88035 15.51399 -0.001026 -0.000555 0.001178 +P 0.88035 15.51399 12.5849 -0.000555 0.001178 -0.001026 +P 0.88035 12.5849 15.51399 -0.000555 -0.001026 0.001178 +P 3.80129 0.8768 0.8768 0.000631 -0.000796 -0.000796 +P 0.8768 3.80129 0.8768 -0.000796 0.000631 -0.000796 +P 0.8768 0.8768 3.80129 -0.000796 -0.000796 0.000631 +P 15.51435 15.51435 15.51435 2.2e-5 2.2e-5 2.2e-5 +P 15.51083 0.8763 0.8763 -0.000517 0.000304 0.000304 +P 0.8763 15.51083 0.8763 0.000304 -0.000517 0.000304 +P 0.8763 0.8763 15.51083 0.000304 0.000304 -0.000517 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55828531 stress="-7.05199 0.58356 0.58356 0.58356 -7.05199 0.58356 0.58356 0.58356 -7.05199" pbc="T T T" +In 11.19023 8.19042 8.19042 0.000372 -0.002087 -0.002087 +In 8.19042 11.19023 8.19042 -0.002087 0.000372 -0.002087 +In 8.19042 8.19042 11.19023 -0.002087 -0.002087 0.000372 +In 8.20221 8.20221 5.2907 -0.002629 -0.002629 -6.0e-6 +In 8.20221 5.2907 8.20221 -0.002629 -6.0e-6 -0.002629 +In 5.2907 8.20221 8.20221 -6.0e-6 -0.002629 -0.002629 +In 11.34565 11.34565 11.34565 0.002792 0.002792 0.002792 +In 11.11991 11.11991 5.24668 -0.000496 -0.000496 -0.000674 +In 11.11991 5.24668 11.11991 -0.000496 -0.000674 -0.000496 +In 5.24668 11.11991 11.11991 -0.000674 -0.000496 -0.000496 +In 11.11605 5.18608 5.18608 0.004893 0.000336 0.000336 +In 5.18608 11.11605 5.18608 0.000336 0.004893 0.000336 +In 5.18608 5.18608 11.11605 0.000336 0.000336 0.004893 +In 5.26872 5.26872 5.26872 -0.000822 -0.000822 -0.000822 +In 14.06436 11.12266 8.19979 -0.000537 -0.000459 0.000127 +In 14.06436 8.19979 11.12266 -0.000537 0.000127 -0.000459 +In 11.12266 14.06436 8.19979 -0.000459 -0.000537 0.000127 +In 11.12266 8.19979 14.06436 -0.000459 0.000127 -0.000537 +In 8.19979 14.06436 11.12266 0.000127 -0.000537 -0.000459 +In 8.19979 11.12266 14.06436 0.000127 -0.000459 -0.000537 +In 14.03839 8.18072 5.25993 -0.000668 -0.000171 0.000939 +In 14.03839 5.25993 8.18072 -0.000668 0.000939 -0.000171 +In 8.18072 14.03839 5.25993 -0.000171 -0.000668 0.000939 +In 5.25993 14.03839 8.18072 0.000939 -0.000668 -0.000171 +In 8.18072 5.25993 14.03839 -0.000171 0.000939 -0.000668 +In 5.25993 8.18072 14.03839 0.000939 -0.000171 -0.000668 +In 11.12001 8.18687 2.34199 2.8e-5 -0.000512 0.000517 +In 8.18687 11.12001 2.34199 -0.000512 2.8e-5 0.000517 +In 11.12001 2.34199 8.18687 2.8e-5 0.000517 -0.000512 +In 8.18687 2.34199 11.12001 -0.000512 0.000517 2.8e-5 +In 2.34199 11.12001 8.18687 0.000517 2.8e-5 -0.000512 +In 2.34199 8.18687 11.12001 0.000517 -0.000512 2.8e-5 +In 8.18252 5.26724 2.33663 0.000122 0.000997 -0.000377 +In 8.18252 2.33663 5.26724 0.000122 -0.000377 0.000997 +In 5.26724 8.18252 2.33663 0.000997 0.000122 -0.000377 +In 5.26724 2.33663 8.18252 0.000997 -0.000377 0.000122 +In 2.33663 8.18252 5.26724 -0.000377 0.000122 0.000997 +In 2.33663 5.26724 8.18252 -0.000377 0.000997 0.000122 +In 14.09691 14.09691 11.13787 0.002261 0.002261 0.000985 +In 14.09691 11.13787 14.09691 0.002261 0.000985 0.002261 +In 11.13787 14.09691 14.09691 0.000985 0.002261 0.002261 +In 16.97643 8.18963 8.18963 -0.00081 -0.000266 -0.000266 +In 14.0497 14.0497 5.26707 -0.001409 -0.001409 0.000734 +In 14.0497 5.26707 14.0497 -0.001409 0.000734 -0.001409 +In 8.18963 16.97643 8.18963 -0.000266 -0.00081 -0.000266 +In 8.18963 8.18963 16.97643 -0.000266 -0.000266 -0.00081 +In 5.26707 14.0497 14.0497 0.000734 -0.001409 -0.001409 +In 14.04952 11.11979 2.33955 -0.001259 -0.000256 0.000877 +In 11.11979 14.04952 2.33955 -0.000256 -0.001259 0.000877 +In 14.04952 2.33955 11.11979 -0.001259 0.000877 -0.000256 +In 11.11979 2.33955 14.04952 -0.000256 0.000877 -0.001259 +In 2.33955 14.04952 11.11979 0.000877 -0.001259 -0.000256 +In 14.05102 5.26089 2.3291 -0.001464 0.00196 0.001178 +In 2.33955 11.11979 14.04952 0.000877 -0.000256 -0.001259 +In 14.05102 2.3291 5.26089 -0.001464 0.001178 0.00196 +In 5.26089 14.05102 2.3291 0.00196 -0.001464 0.001178 +In 2.3291 14.05102 5.26089 0.001178 -0.001464 0.00196 +In 5.26089 2.3291 14.05102 0.00196 0.001178 -0.001464 +In 2.3291 5.26089 14.05102 0.001178 0.00196 -0.001464 +In 11.12305 2.3104 2.3104 -0.000504 0.00013 0.00013 +In 2.3104 11.12305 2.3104 0.00013 -0.000504 0.00013 +In 2.3104 2.3104 11.12305 0.00013 0.00013 -0.000504 +In 5.26403 2.33991 2.33991 0.000619 0.000329 0.000329 +In 2.33991 5.26403 2.33991 0.000329 0.000619 0.000329 +In 2.33991 2.33991 5.26403 0.000329 0.000329 0.000619 +In 16.98276 11.12558 11.12558 -0.00149 -0.000444 -0.000444 +In 11.12558 16.98276 11.12558 -0.000444 -0.00149 -0.000444 +In 11.12558 11.12558 16.98276 -0.000444 -0.000444 -0.00149 +In 16.97239 11.11549 5.264 0.000576 0.00075 0.001491 +In 16.97239 5.264 11.11549 0.000576 0.001491 0.00075 +In 11.11549 16.97239 5.264 0.00075 0.000576 0.001491 +In 11.11549 5.264 16.97239 0.00075 0.001491 0.000576 +In 5.264 16.97239 11.11549 0.001491 0.000576 0.00075 +In 16.96494 5.26042 5.26042 -0.000469 0.002053 0.002053 +In 5.264 11.11549 16.97239 0.001491 0.00075 0.000576 +In 5.26042 16.96494 5.26042 0.002053 -0.000469 0.002053 +In 5.26042 5.26042 16.96494 0.002053 0.002053 -0.000469 +In 16.98192 14.04828 8.19136 -0.00018 -0.002184 -0.00063 +In 14.04828 16.98192 8.19136 -0.002184 -0.00018 -0.00063 +In 16.98192 8.19136 14.04828 -0.00018 -0.00063 -0.002184 +In 14.04828 8.19136 16.98192 -0.002184 -0.00063 -0.00018 +In 8.19136 16.98192 14.04828 -0.00063 -0.00018 -0.002184 +In 8.19136 14.04828 16.98192 -0.00063 -0.002184 -0.00018 +In 16.9717 8.18887 2.34213 -9.6e-5 7.8e-5 0.000463 +In 16.9717 2.34213 8.18887 -9.6e-5 0.000463 7.8e-5 +In 8.18887 16.9717 2.34213 7.8e-5 -9.6e-5 0.000463 +In 2.34213 16.9717 8.18887 0.000463 -9.6e-5 7.8e-5 +In 8.18887 2.34213 16.9717 7.8e-5 0.000463 -9.6e-5 +In 2.34213 8.18887 16.9717 0.000463 7.8e-5 -9.6e-5 +In 16.98605 14.05577 14.05577 -0.000423 -0.001193 -0.001193 +In 14.05577 16.98605 14.05577 -0.001193 -0.000423 -0.001193 +In 14.05577 14.05577 16.98605 -0.001193 -0.001193 -0.000423 +In 16.97394 14.05034 2.34155 0.001477 -0.001054 0.000741 +In 14.05034 16.97394 2.34155 -0.001054 0.001477 0.000741 +In 16.97394 2.34155 14.05034 0.001477 0.000741 -0.001054 +In 14.05034 2.34155 16.97394 -0.001054 0.000741 0.001477 +In 2.34155 16.97394 14.05034 0.000741 0.001477 -0.001054 +In 2.34155 14.05034 16.97394 0.000741 -0.001054 0.001477 +In 16.97536 2.33826 2.33826 4.3e-5 0.000571 0.000571 +In 2.33826 16.97536 2.33826 0.000571 4.3e-5 0.000571 +In 2.33826 2.33826 16.97536 0.000571 0.000571 4.3e-5 +In 16.97931 16.97931 11.12556 0.001612 0.001612 -0.00053 +In 16.97931 11.12556 16.97931 0.001612 -0.00053 0.001612 +In 11.12556 16.97931 16.97931 -0.00053 0.001612 0.001612 +In 16.97583 16.97583 5.26466 0.000458 0.000458 0.000868 +In 16.97583 5.26466 16.97583 0.000458 0.000868 0.000458 +In 5.26466 16.97583 16.97583 0.000868 0.000458 0.000458 +In 16.97675 16.97675 16.97675 0.00063 0.00063 0.00063 +P 8.58927 8.58927 8.58927 0.000185 0.000185 0.000185 +P 9.8914 9.8914 9.8914 0.008044 0.008044 0.008044 +P 9.72244 6.66605 6.66605 -0.001365 0.001363 0.001363 +P 6.66605 9.72244 6.66605 0.001363 -0.001365 0.001363 +P 6.66605 6.66605 9.72244 0.001363 0.001363 -0.001365 +P 12.59429 9.68216 6.72073 0.000127 0.000139 0.000446 +P 12.59429 6.72073 9.68216 0.000127 0.000446 0.000139 +P 9.68216 12.59429 6.72073 0.000139 0.000127 0.000446 +P 9.68216 6.72073 12.59429 0.000139 0.000446 0.000127 +P 6.72073 12.59429 9.68216 0.000446 0.000127 0.000139 +P 6.72073 9.68216 12.59429 0.000446 0.000139 0.000127 +P 9.65454 9.65454 3.80078 0.000504 0.000504 -0.002193 +P 9.65454 3.80078 9.65454 0.000504 -0.002193 0.000504 +P 3.80078 9.65454 9.65454 -0.002193 0.000504 0.000504 +P 6.7361 6.7361 3.813 -0.000602 -0.000602 -0.004348 +P 6.7361 3.813 6.7361 -0.000602 -0.004348 -0.000602 +P 3.813 6.7361 6.7361 -0.004348 -0.000602 -0.000602 +P 12.64955 12.64955 9.65187 -0.000429 -0.000429 0.001441 +P 12.64955 9.65187 12.64955 -0.000429 0.001441 -0.000429 +P 9.65187 12.64955 12.64955 0.001441 -0.000429 -0.000429 +P 12.5857 6.71264 3.79032 0.000214 -0.000824 -0.000297 +P 12.5857 3.79032 6.71264 0.000214 -0.000297 -0.000824 +P 6.71264 12.5857 3.79032 -0.000824 0.000214 -0.000297 +P 3.79032 12.5857 6.71264 -0.000297 0.000214 -0.000824 +P 6.71264 3.79032 12.5857 -0.000824 -0.000297 0.000214 +P 3.79032 6.71264 12.5857 -0.000297 -0.000824 0.000214 +P 9.63656 3.74907 3.74907 -0.001136 -0.002614 -0.002614 +P 3.74907 9.63656 3.74907 -0.002614 -0.001136 -0.002614 +P 3.74907 3.74907 9.63656 -0.002614 -0.002614 -0.001136 +P 15.52144 9.65951 9.65951 0.00021 0.000693 0.000693 +P 9.65951 15.52144 9.65951 0.000693 0.00021 0.000693 +P 9.65951 9.65951 15.52144 0.000693 0.000693 0.00021 +P 15.50632 6.72877 6.72877 -5.3e-5 -0.000772 -0.000772 +P 12.5889 12.5889 3.79951 0.000505 0.000505 -0.000709 +P 12.5889 3.79951 12.5889 0.000505 -0.000709 0.000505 +P 6.72877 15.50632 6.72877 -0.000772 -5.3e-5 -0.000772 +P 6.72877 6.72877 15.50632 -0.000772 -0.000772 -5.3e-5 +P 3.79951 12.5889 12.5889 -0.000709 0.000505 0.000505 +P 9.65415 6.7275 0.876 0.000702 -0.001327 0.000633 +P 6.7275 9.65415 0.876 -0.001327 0.000702 0.000633 +P 9.65415 0.876 6.7275 0.000702 0.000633 -0.001327 +P 6.7275 0.876 9.65415 -0.001327 0.000633 0.000702 +P 0.876 9.65415 6.7275 0.000633 0.000702 -0.001327 +P 0.876 6.7275 9.65415 0.000633 -0.001327 0.000702 +P 3.80506 3.80506 3.80506 -0.001746 -0.001746 -0.001746 +P 15.51565 12.58707 6.72884 0.000257 0.000546 0.000564 +P 12.58707 15.51565 6.72884 0.000546 0.000257 0.000564 +P 15.51565 6.72884 12.58707 0.000257 0.000564 0.000546 +P 12.58707 6.72884 15.51565 0.000546 0.000564 0.000257 +P 6.72884 15.51565 12.58707 0.000564 0.000257 0.000546 +P 6.72884 12.58707 15.51565 0.000564 0.000546 0.000257 +P 15.50505 9.65143 3.80478 0.000627 -0.000334 -0.001874 +P 15.50505 3.80478 9.65143 0.000627 -0.001874 -0.000334 +P 9.65143 15.50505 3.80478 -0.000334 0.000627 -0.001874 +P 9.65143 3.80478 15.50505 -0.000334 -0.001874 0.000627 +P 3.80478 15.50505 9.65143 -0.001874 0.000627 -0.000334 +P 3.80478 9.65143 15.50505 -0.001874 -0.000334 0.000627 +P 12.58359 9.65543 0.88026 0.001851 -0.000869 -0.000685 +P 9.65543 12.58359 0.88026 -0.000869 0.001851 -0.000685 +P 12.58359 0.88026 9.65543 0.001851 -0.000685 -0.000869 +P 9.65543 0.88026 12.58359 -0.000869 -0.000685 0.001851 +P 0.88026 12.58359 9.65543 -0.000685 0.001851 -0.000869 +P 0.88026 9.65543 12.58359 -0.000685 -0.000869 0.001851 +P 6.72251 3.80338 0.87125 0.001052 -0.00199 -0.001197 +P 6.72251 0.87125 3.80338 0.001052 -0.001197 -0.00199 +P 3.80338 6.72251 0.87125 -0.00199 0.001052 -0.001197 +P 3.80338 0.87125 6.72251 -0.00199 -0.001197 0.001052 +P 0.87125 6.72251 3.80338 -0.001197 0.001052 -0.00199 +P 0.87125 3.80338 6.72251 -0.001197 -0.00199 0.001052 +P 15.52566 12.5933 12.5933 -0.000184 0.00102 0.00102 +P 12.5933 15.52566 12.5933 0.00102 -0.000184 0.00102 +P 12.5933 12.5933 15.52566 0.00102 0.00102 -0.000184 +P 15.50619 3.79687 3.79687 -0.000828 -0.000284 -0.000284 +P 3.79687 15.50619 3.79687 -0.000284 -0.000828 -0.000284 +P 3.79687 3.79687 15.50619 -0.000284 -0.000284 -0.000828 +P 12.5815 3.79947 0.87019 4.9e-5 -0.000625 0.000554 +P 12.5815 0.87019 3.79947 4.9e-5 0.000554 -0.000625 +P 3.79947 12.5815 0.87019 -0.000625 4.9e-5 0.000554 +P 0.87019 12.5815 3.79947 0.000554 4.9e-5 -0.000625 +P 3.79947 0.87019 12.5815 -0.000625 0.000554 4.9e-5 +P 0.87019 3.79947 12.5815 0.000554 -0.000625 4.9e-5 +P 15.53155 15.53155 9.64722 0.001836 0.001836 -0.000853 +P 15.53155 9.64722 15.53155 0.001836 -0.000853 0.001836 +P 9.64722 15.53155 15.53155 -0.000853 0.001836 0.001836 +P 15.51414 6.72611 0.87465 -0.000159 0.000427 -0.000964 +P 15.51414 0.87465 6.72611 -0.000159 -0.000964 0.000427 +P 6.72611 15.51414 0.87465 0.000427 -0.000159 -0.000964 +P 0.87465 15.51414 6.72611 -0.000964 -0.000159 0.000427 +P 6.72611 0.87465 15.51414 0.000427 -0.000964 -0.000159 +P 0.87465 6.72611 15.51414 -0.000964 0.000427 -0.000159 +P 9.64588 0.86358 0.86358 -0.000201 -0.00015 -0.00015 +P 0.86358 9.64588 0.86358 -0.00015 -0.000201 -0.00015 +P 0.86358 0.86358 9.64588 -0.00015 -0.00015 -0.000201 +P 15.51214 15.51214 3.80421 0.000516 0.000516 -0.000109 +P 15.51214 3.80421 15.51214 0.000516 -0.000109 0.000516 +P 15.51409 12.58481 0.8803 0.000795 -0.00054 -0.000458 +P 12.58481 15.51409 0.8803 -0.00054 0.000795 -0.000458 +P 3.80421 15.51214 15.51214 -0.000109 0.000516 0.000516 +P 15.51409 0.8803 12.58481 0.000795 -0.000458 -0.00054 +P 12.58481 0.8803 15.51409 -0.00054 -0.000458 0.000795 +P 0.8803 15.51409 12.58481 -0.000458 0.000795 -0.00054 +P 0.8803 12.58481 15.51409 -0.000458 -0.00054 0.000795 +P 3.80135 0.87675 0.87675 2.3e-5 -0.001062 -0.001062 +P 0.87675 3.80135 0.87675 -0.001062 2.3e-5 -0.001062 +P 0.87675 0.87675 3.80135 -0.001062 -0.001062 2.3e-5 +P 15.51438 15.51438 15.51438 -8.7e-5 -8.7e-5 -8.7e-5 +P 15.5108 0.87633 0.87633 -0.000582 8.1e-5 8.1e-5 +P 0.87633 15.5108 0.87633 8.1e-5 -0.000582 8.1e-5 +P 0.87633 0.87633 15.5108 8.1e-5 8.1e-5 -0.000582 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.19983268 stress="-6.18596 -0.0 0.0 -0.0 -6.18596 -0.0 0.0 -0.0 -6.18596" pbc="T T T" +In 11.8664 8.78064 8.78064 -0.014756 0.0 0.0 +In 8.78064 11.8664 8.78064 -0.0 -0.014756 0.0 +In 8.78064 8.78064 11.8664 -0.0 0.0 -0.014756 +In 8.78064 8.78064 5.69487 -0.0 0.0 0.014756 +In 8.78064 5.69487 8.78064 -0.0 0.014756 0.0 +In 5.69487 8.78064 8.78064 0.014756 0.0 0.0 +In 11.69737 11.69737 11.69737 0.006262 0.006262 0.006262 +In 11.715 11.715 5.84628 0.001926 0.001926 -0.001926 +In 11.715 5.84628 11.715 0.001926 -0.001926 0.001926 +In 5.84628 11.715 11.715 -0.001926 0.001926 0.001926 +In 11.69737 5.8639 5.8639 0.006262 -0.006262 -0.006262 +In 5.8639 11.69737 5.8639 -0.006262 0.006262 -0.006262 +In 5.8639 5.8639 11.69737 -0.006262 -0.006262 0.006262 +In 5.84628 5.84628 5.84628 -0.001926 -0.001926 -0.001926 +In 14.65973 11.73501 8.78765 -0.002797 -0.003853 0.004059 +In 14.65973 8.78765 11.73501 -0.002797 0.004059 -0.003853 +In 11.73501 14.65973 8.78765 -0.003853 -0.002797 0.004059 +In 11.73501 8.78765 14.65973 -0.003853 0.004059 -0.002797 +In 8.78765 14.65973 11.73501 0.004059 -0.002797 -0.003853 +In 8.78765 11.73501 14.65973 0.004059 -0.003853 -0.002797 +In 14.65973 8.77363 5.82627 -0.002797 -0.004059 0.003853 +In 14.65973 5.82627 8.77363 -0.002797 0.003853 -0.004059 +In 8.77363 14.65973 5.82627 -0.004059 -0.002797 0.003853 +In 5.82627 14.65973 8.77363 0.003853 -0.002797 -0.004059 +In 8.77363 5.82627 14.65973 -0.004059 0.003853 -0.002797 +In 5.82627 8.77363 14.65973 0.003853 -0.004059 -0.002797 +In 11.73501 8.77363 2.90154 -0.003853 -0.004059 0.002797 +In 8.77363 11.73501 2.90154 -0.004059 -0.003853 0.002797 +In 11.73501 2.90154 8.77363 -0.003853 0.002797 -0.004059 +In 8.77363 2.90154 11.73501 -0.004059 0.002797 -0.003853 +In 2.90154 11.73501 8.77363 0.002797 -0.003853 -0.004059 +In 2.90154 8.77363 11.73501 0.002797 -0.004059 -0.003853 +In 8.78765 5.82627 2.90154 0.004059 0.003853 0.002797 +In 8.78765 2.90154 5.82627 0.004059 0.002797 0.003853 +In 5.82627 8.78765 2.90154 0.003853 0.004059 0.002797 +In 5.82627 2.90154 8.78765 0.003853 0.002797 0.004059 +In 2.90154 8.78765 5.82627 0.002797 0.004059 0.003853 +In 2.90154 5.82627 8.78765 0.002797 0.003853 0.004059 +In 14.63881 14.63881 11.71025 -0.00282 -0.00282 0.001644 +In 14.63881 11.71025 14.63881 -0.00282 0.001644 -0.00282 +In 11.71025 14.63881 14.63881 0.001644 -0.00282 -0.00282 +In 0.0 8.78064 8.78064 -0.0 0.0 0.0 +In 14.63934 14.63934 5.84909 0.000178 0.000178 -0.000845 +In 14.63934 5.84909 14.63934 0.000178 -0.000845 0.000178 +In 8.78064 0.0 8.78064 -0.0 0.0 0.0 +In 8.78064 8.78064 0.0 -0.0 0.0 0.0 +In 5.84909 14.63934 14.63934 -0.000845 0.000178 0.000178 +In 14.63934 11.71218 2.92193 0.000178 0.000845 -0.000178 +In 11.71218 14.63934 2.92193 0.000845 0.000178 -0.000178 +In 14.63934 2.92193 11.71218 0.000178 -0.000178 0.000845 +In 11.71218 2.92193 14.63934 0.000845 -0.000178 0.000178 +In 2.92193 14.63934 11.71218 -0.000178 0.000178 0.000845 +In 14.63881 5.85103 2.92246 -0.00282 -0.001644 0.00282 +In 2.92193 11.71218 14.63934 -0.000178 0.000845 0.000178 +In 14.63881 2.92246 5.85103 -0.00282 0.00282 -0.001644 +In 5.85103 14.63881 2.92246 -0.001644 -0.00282 0.00282 +In 2.92246 14.63881 5.85103 0.00282 -0.00282 -0.001644 +In 5.85103 2.92246 14.63881 -0.001644 0.00282 -0.00282 +In 2.92246 5.85103 14.63881 0.00282 -0.001644 -0.00282 +In 11.71025 2.92246 2.92246 0.001644 0.00282 0.00282 +In 2.92246 11.71025 2.92246 0.00282 0.001644 0.00282 +In 2.92246 2.92246 11.71025 0.00282 0.00282 0.001644 +In 5.84909 2.92193 2.92193 -0.000845 -0.000178 -0.000178 +In 2.92193 5.84909 2.92193 -0.000178 -0.000845 -0.000178 +In 2.92193 2.92193 5.84909 -0.000178 -0.000178 -0.000845 +In 17.55985 11.71241 11.71241 -0.005346 -0.001276 -0.001276 +In 11.71241 17.55985 11.71241 -0.001276 -0.005346 -0.001276 +In 11.71241 11.71241 17.55985 -0.001276 -0.001276 -0.005346 +In 0.00143 11.71241 5.84887 0.005346 -0.001276 0.001276 +In 0.00143 5.84887 11.71241 0.005346 0.001276 -0.001276 +In 11.71241 0.00143 5.84887 -0.001276 0.005346 0.001276 +In 11.71241 5.84887 0.00143 -0.001276 0.001276 0.005346 +In 5.84887 0.00143 11.71241 0.001276 0.005346 -0.001276 +In 17.55985 5.84887 5.84887 -0.005346 0.001276 0.001276 +In 5.84887 11.71241 0.00143 0.001276 -0.001276 0.005346 +In 5.84887 17.55985 5.84887 0.001276 -0.005346 0.001276 +In 5.84887 5.84887 17.55985 0.001276 0.001276 -0.005346 +In 0.0 14.64829 8.78064 -0.0 -0.002264 0.0 +In 14.64829 0.0 8.78064 -0.002264 0.0 0.0 +In 0.0 8.78064 14.64829 -0.0 0.0 -0.002264 +In 14.64829 8.78064 0.0 -0.002264 0.0 0.0 +In 8.78064 0.0 14.64829 -0.0 0.0 -0.002264 +In 8.78064 14.64829 0.0 -0.0 -0.002264 0.0 +In 0.0 8.78064 2.91298 -0.0 0.0 0.002264 +In 0.0 2.91298 8.78064 -0.0 0.002264 0.0 +In 8.78064 0.0 2.91298 -0.0 0.0 0.002264 +In 2.91298 0.0 8.78064 0.002264 0.0 0.0 +In 8.78064 2.91298 0.0 -0.0 0.002264 0.0 +In 2.91298 8.78064 0.0 0.002264 0.0 0.0 +In 17.56105 14.63617 14.63617 -0.001964 0.000835 0.000835 +In 14.63617 17.56105 14.63617 0.000835 -0.001964 0.000835 +In 14.63617 14.63617 17.56105 0.000835 0.000835 -0.001964 +In 0.00022 14.63617 2.9251 0.001964 0.000835 -0.000835 +In 14.63617 0.00022 2.9251 0.000835 0.001964 -0.000835 +In 0.00022 2.9251 14.63617 0.001964 -0.000835 0.000835 +In 14.63617 2.9251 0.00022 0.000835 -0.000835 0.001964 +In 2.9251 0.00022 14.63617 -0.000835 0.001964 0.000835 +In 2.9251 14.63617 0.00022 -0.000835 0.000835 0.001964 +In 17.56105 2.9251 2.9251 -0.001964 -0.000835 -0.000835 +In 2.9251 17.56105 2.9251 -0.000835 -0.001964 -0.000835 +In 2.9251 2.9251 17.56105 -0.000835 -0.000835 -0.001964 +In 0.0 0.0 11.70785 -0.0 0.0 0.00848 +In 0.0 11.70785 0.0 -0.0 0.00848 0.0 +In 11.70785 0.0 0.0 0.00848 0.0 0.0 +In 0.0 0.0 5.85343 -0.0 0.0 -0.00848 +In 0.0 5.85343 0.0 -0.0 -0.00848 0.0 +In 5.85343 0.0 0.0 -0.00848 0.0 0.0 +In 0.0 0.0 0.0 -0.0 0.0 0.0 +P 8.78064 8.78064 8.78064 -0.0 0.0 0.0 +P 10.17106 10.17106 10.17106 -0.017036 -0.017036 -0.017036 +P 10.17106 7.39022 7.39022 -0.017036 0.017036 0.017036 +P 7.39022 10.17106 7.39022 0.017036 -0.017036 0.017036 +P 7.39022 7.39022 10.17106 0.017036 0.017036 -0.017036 +P 13.22605 10.27718 7.2841 -0.00899 -0.00553 0.00553 +P 13.22605 7.2841 10.27718 -0.00899 0.00553 -0.00553 +P 10.27718 13.22605 7.2841 -0.00553 -0.00899 0.00553 +P 10.27718 7.2841 13.22605 -0.00553 0.00553 -0.00899 +P 7.2841 13.22605 10.27718 0.00553 -0.00899 -0.00553 +P 7.2841 10.27718 13.22605 0.00553 -0.00553 -0.00899 +P 10.27718 10.27718 4.33523 -0.00553 -0.00553 0.00899 +P 10.27718 4.33523 10.27718 -0.00553 0.00899 -0.00553 +P 4.33523 10.27718 10.27718 0.00899 -0.00553 -0.00553 +P 7.2841 7.2841 4.33523 0.00553 0.00553 0.00899 +P 7.2841 4.33523 7.2841 0.00553 0.00899 0.00553 +P 4.33523 7.2841 7.2841 0.00899 0.00553 0.00553 +P 13.17677 13.17677 10.24812 -0.009394 -0.009394 -0.002627 +P 13.17677 10.24812 13.17677 -0.009394 -0.002627 -0.009394 +P 10.24812 13.17677 13.17677 -0.002627 -0.009394 -0.009394 +P 13.17677 7.31315 4.38451 -0.009394 0.002627 0.009394 +P 13.17677 4.38451 7.31315 -0.009394 0.009394 0.002627 +P 7.31315 13.17677 4.38451 0.002627 -0.009394 0.009394 +P 4.38451 13.17677 7.31315 0.009394 -0.009394 0.002627 +P 7.31315 4.38451 13.17677 0.002627 0.009394 -0.009394 +P 4.38451 7.31315 13.17677 0.009394 0.002627 -0.009394 +P 10.24812 4.38451 4.38451 -0.002627 0.009394 0.009394 +P 4.38451 10.24812 4.38451 0.009394 -0.002627 0.009394 +P 4.38451 4.38451 10.24812 0.009394 0.009394 -0.002627 +P 16.10233 10.24638 10.24638 -0.003046 -0.000562 -0.000562 +P 10.24638 16.10233 10.24638 -0.000562 -0.003046 -0.000562 +P 10.24638 10.24638 16.10233 -0.000562 -0.000562 -0.003046 +P 16.10233 7.3149 7.3149 -0.003046 0.000562 0.000562 +P 13.1771 13.1771 4.38418 -0.001901 -0.001901 0.001901 +P 13.1771 4.38418 13.1771 -0.001901 0.001901 -0.001901 +P 7.3149 16.10233 7.3149 0.000562 -0.003046 0.000562 +P 7.3149 7.3149 16.10233 0.000562 0.000562 -0.003046 +P 4.38418 13.1771 13.1771 0.001901 -0.001901 -0.001901 +P 10.24638 7.3149 1.45894 -0.000562 0.000562 0.003046 +P 7.3149 10.24638 1.45894 0.000562 -0.000562 0.003046 +P 10.24638 1.45894 7.3149 -0.000562 0.003046 0.000562 +P 7.3149 1.45894 10.24638 0.000562 0.003046 -0.000562 +P 1.45894 10.24638 7.3149 0.003046 -0.000562 0.000562 +P 1.45894 7.3149 10.24638 0.003046 0.000562 -0.000562 +P 4.38418 4.38418 4.38418 0.001901 0.001901 0.001901 +P 16.11012 13.18458 7.31115 -0.002616 -0.001696 -0.001295 +P 13.18458 16.11012 7.31115 -0.001696 -0.002616 -0.001295 +P 16.11012 7.31115 13.18458 -0.002616 -0.001295 -0.001696 +P 13.18458 7.31115 16.11012 -0.001696 -0.001295 -0.002616 +P 7.31115 16.11012 13.18458 -0.001295 -0.002616 -0.001696 +P 7.31115 13.18458 16.11012 -0.001295 -0.001696 -0.002616 +P 16.11012 10.25012 4.3767 -0.002616 0.001295 0.001696 +P 16.11012 4.3767 10.25012 -0.002616 0.001696 0.001295 +P 10.25012 16.11012 4.3767 0.001295 -0.002616 0.001696 +P 10.25012 4.3767 16.11012 0.001295 0.001696 -0.002616 +P 4.3767 16.11012 10.25012 0.001696 -0.002616 0.001295 +P 4.3767 10.25012 16.11012 0.001696 0.001295 -0.002616 +P 13.18458 10.25012 1.45116 -0.001696 0.001295 0.002616 +P 10.25012 13.18458 1.45116 0.001295 -0.001696 0.002616 +P 13.18458 1.45116 10.25012 -0.001696 0.002616 0.001295 +P 10.25012 1.45116 13.18458 0.001295 0.002616 -0.001696 +P 1.45116 13.18458 10.25012 0.002616 -0.001696 0.001295 +P 1.45116 10.25012 13.18458 0.002616 0.001295 -0.001696 +P 7.31115 4.3767 1.45116 -0.001295 0.001696 0.002616 +P 7.31115 1.45116 4.3767 -0.001295 0.002616 0.001696 +P 4.3767 7.31115 1.45116 0.001696 -0.001295 0.002616 +P 4.3767 1.45116 7.31115 0.001696 0.002616 -0.001295 +P 1.45116 7.31115 4.3767 0.002616 -0.001295 0.001696 +P 1.45116 4.3767 7.31115 0.002616 0.001696 -0.001295 +P 16.09686 13.17386 13.17386 0.000448 -0.000302 -0.000302 +P 13.17386 16.09686 13.17386 -0.000302 0.000448 -0.000302 +P 13.17386 13.17386 16.09686 -0.000302 -0.000302 0.000448 +P 16.09686 4.38742 4.38742 0.000448 0.000302 0.000302 +P 4.38742 16.09686 4.38742 0.000302 0.000448 0.000302 +P 4.38742 4.38742 16.09686 0.000302 0.000302 0.000448 +P 13.17386 4.38742 1.46442 -0.000302 0.000302 -0.000448 +P 13.17386 1.46442 4.38742 -0.000302 -0.000448 0.000302 +P 4.38742 13.17386 1.46442 0.000302 -0.000302 -0.000448 +P 1.46442 13.17386 4.38742 -0.000448 -0.000302 0.000302 +P 4.38742 1.46442 13.17386 0.000302 -0.000448 -0.000302 +P 1.46442 4.38742 13.17386 -0.000448 0.000302 -0.000302 +P 16.10074 16.10074 10.24732 -0.001564 -0.001564 0.001238 +P 16.10074 10.24732 16.10074 -0.001564 0.001238 -0.001564 +P 10.24732 16.10074 16.10074 0.001238 -0.001564 -0.001564 +P 16.10074 7.31396 1.46053 -0.001564 -0.001238 0.001564 +P 16.10074 1.46053 7.31396 -0.001564 0.001564 -0.001238 +P 7.31396 16.10074 1.46053 -0.001238 -0.001564 0.001564 +P 1.46053 16.10074 7.31396 0.001564 -0.001564 -0.001238 +P 7.31396 1.46053 16.10074 -0.001238 0.001564 -0.001564 +P 1.46053 7.31396 16.10074 0.001564 -0.001238 -0.001564 +P 10.24732 1.46053 1.46053 0.001238 0.001564 0.001564 +P 1.46053 10.24732 1.46053 0.001564 0.001238 0.001564 +P 1.46053 1.46053 10.24732 0.001564 0.001564 0.001238 +P 16.10089 16.10089 4.38722 -0.0015 -0.0015 -0.002651 +P 16.10089 4.38722 16.10089 -0.0015 -0.002651 -0.0015 +P 16.10089 13.17406 1.46039 -0.0015 0.002651 0.0015 +P 13.17406 16.10089 1.46039 0.002651 -0.0015 0.0015 +P 4.38722 16.10089 16.10089 -0.002651 -0.0015 -0.0015 +P 16.10089 1.46039 13.17406 -0.0015 0.0015 0.002651 +P 13.17406 1.46039 16.10089 0.002651 0.0015 -0.0015 +P 1.46039 16.10089 13.17406 0.0015 -0.0015 0.002651 +P 1.46039 13.17406 16.10089 0.0015 0.002651 -0.0015 +P 4.38722 1.46039 1.46039 -0.002651 0.0015 0.0015 +P 1.46039 4.38722 1.46039 0.0015 -0.002651 0.0015 +P 1.46039 1.46039 4.38722 0.0015 0.0015 -0.002651 +P 16.09853 16.09853 16.09853 0.000112 0.000112 0.000112 +P 16.09853 1.46274 1.46274 0.000112 -0.000112 -0.000112 +P 1.46274 16.09853 1.46274 -0.000112 0.000112 -0.000112 +P 1.46274 1.46274 16.09853 -0.000112 -0.000112 0.000112 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.2003827 stress="-6.17867 0.0 0.0 0.0 -6.17867 0.0 0.0 0.0 -6.17867" pbc="T T T" +In 11.86569 8.78064 8.78064 -0.009024 -0.0 -0.0 +In 8.78064 11.86569 8.78064 0.0 -0.009024 -0.0 +In 8.78064 8.78064 11.86569 0.0 -0.0 -0.009024 +In 8.78064 8.78064 5.69558 0.0 -0.0 0.009024 +In 8.78064 5.69558 8.78064 0.0 0.009024 -0.0 +In 5.69558 8.78064 8.78064 0.009024 -0.0 -0.0 +In 11.69768 11.69768 11.69768 0.000481 0.000481 0.000481 +In 11.71509 11.71509 5.84619 0.000328 0.000328 -0.000328 +In 11.71509 5.84619 11.71509 0.000328 -0.000328 0.000328 +In 5.84619 11.71509 11.71509 -0.000328 0.000328 0.000328 +In 11.69768 5.8636 5.8636 0.000481 -0.000481 -0.000481 +In 5.8636 11.69768 5.8636 -0.000481 0.000481 -0.000481 +In 5.8636 5.8636 11.69768 -0.000481 -0.000481 0.000481 +In 5.84619 5.84619 5.84619 -0.000328 -0.000328 -0.000328 +In 14.6596 11.73482 8.78784 -0.003288 -0.003761 0.000701 +In 14.6596 8.78784 11.73482 -0.003288 0.000701 -0.003761 +In 11.73482 14.6596 8.78784 -0.003761 -0.003288 0.000701 +In 11.73482 8.78784 14.6596 -0.003761 0.000701 -0.003288 +In 8.78784 14.6596 11.73482 0.000701 -0.003288 -0.003761 +In 8.78784 11.73482 14.6596 0.000701 -0.003761 -0.003288 +In 14.6596 8.77343 5.82645 -0.003288 -0.000701 0.003761 +In 14.6596 5.82645 8.77343 -0.003288 0.003761 -0.000701 +In 8.77343 14.6596 5.82645 -0.000701 -0.003288 0.003761 +In 5.82645 14.6596 8.77343 0.003761 -0.003288 -0.000701 +In 8.77343 5.82645 14.6596 -0.000701 0.003761 -0.003288 +In 5.82645 8.77343 14.6596 0.003761 -0.000701 -0.003288 +In 11.73482 8.77343 2.90168 -0.003761 -0.000701 0.003288 +In 8.77343 11.73482 2.90168 -0.000701 -0.003761 0.003288 +In 11.73482 2.90168 8.77343 -0.003761 0.003288 -0.000701 +In 8.77343 2.90168 11.73482 -0.000701 0.003288 -0.003761 +In 2.90168 11.73482 8.77343 0.003288 -0.003761 -0.000701 +In 2.90168 8.77343 11.73482 0.003288 -0.000701 -0.003761 +In 8.78784 5.82645 2.90168 0.000701 0.003761 0.003288 +In 8.78784 2.90168 5.82645 0.000701 0.003288 0.003761 +In 5.82645 8.78784 2.90168 0.003761 0.000701 0.003288 +In 5.82645 2.90168 8.78784 0.003761 0.003288 0.000701 +In 2.90168 8.78784 5.82645 0.003288 0.000701 0.003761 +In 2.90168 5.82645 8.78784 0.003288 0.003761 0.000701 +In 14.63868 14.63868 11.71033 -0.003617 -0.003617 -0.000706 +In 14.63868 11.71033 14.63868 -0.003617 -0.000706 -0.003617 +In 11.71033 14.63868 14.63868 -0.000706 -0.003617 -0.003617 +In -0.0 8.78064 8.78064 0.0 -0.0 -0.0 +In 14.63935 14.63935 5.84905 -0.000244 -0.000244 -0.000775 +In 14.63935 5.84905 14.63935 -0.000244 -0.000775 -0.000244 +In 8.78064 0.0 8.78064 0.0 -0.0 -0.0 +In 8.78064 8.78064 0.0 0.0 -0.0 -0.0 +In 5.84905 14.63935 14.63935 -0.000775 -0.000244 -0.000244 +In 14.63935 11.71222 2.92192 -0.000244 0.000775 0.000244 +In 11.71222 14.63935 2.92192 0.000775 -0.000244 0.000244 +In 14.63935 2.92192 11.71222 -0.000244 0.000244 0.000775 +In 11.71222 2.92192 14.63935 0.000775 0.000244 -0.000244 +In 2.92192 14.63935 11.71222 0.000244 -0.000244 0.000775 +In 14.63868 5.85095 2.9226 -0.003617 0.000706 0.003617 +In 2.92192 11.71222 14.63935 0.000244 0.000775 -0.000244 +In 14.63868 2.9226 5.85095 -0.003617 0.003617 0.000706 +In 5.85095 14.63868 2.9226 0.000706 -0.003617 0.003617 +In 2.9226 14.63868 5.85095 0.003617 -0.003617 0.000706 +In 5.85095 2.9226 14.63868 0.000706 0.003617 -0.003617 +In 2.9226 5.85095 14.63868 0.003617 0.000706 -0.003617 +In 11.71033 2.9226 2.9226 -0.000706 0.003617 0.003617 +In 2.9226 11.71033 2.9226 0.003617 -0.000706 0.003617 +In 2.9226 2.9226 11.71033 0.003617 0.003617 -0.000706 +In 5.84905 2.92192 2.92192 -0.000775 0.000244 0.000244 +In 2.92192 5.84905 2.92192 0.000244 -0.000775 0.000244 +In 2.92192 2.92192 5.84905 0.000244 0.000244 -0.000775 +In 17.55959 11.71235 11.71235 -0.002917 -0.00119 -0.00119 +In 11.71235 17.55959 11.71235 -0.00119 -0.002917 -0.00119 +In 11.71235 11.71235 17.55959 -0.00119 -0.00119 -0.002917 +In 0.00169 11.71235 5.84893 0.002917 -0.00119 0.00119 +In 0.00169 5.84893 11.71235 0.002917 0.00119 -0.00119 +In 11.71235 0.00169 5.84893 -0.00119 0.002917 0.00119 +In 11.71235 5.84893 0.00169 -0.00119 0.00119 0.002917 +In 5.84893 0.00169 11.71235 0.00119 0.002917 -0.00119 +In 17.55959 5.84893 5.84893 -0.002917 0.00119 0.00119 +In 5.84893 11.71235 0.00169 0.00119 -0.00119 0.002917 +In 5.84893 17.55959 5.84893 0.00119 -0.002917 0.00119 +In 5.84893 5.84893 17.55959 0.00119 0.00119 -0.002917 +In -0.0 14.64818 8.78064 0.0 -0.002055 -0.0 +In 14.64818 0.0 8.78064 -0.002055 -0.0 -0.0 +In -0.0 8.78064 14.64818 0.0 -0.0 -0.002055 +In 14.64818 8.78064 0.0 -0.002055 -0.0 -0.0 +In 8.78064 0.0 14.64818 0.0 -0.0 -0.002055 +In 8.78064 14.64818 0.0 0.0 -0.002055 -0.0 +In -0.0 8.78064 2.91309 0.0 -0.0 0.002055 +In -0.0 2.91309 8.78064 0.0 0.002055 -0.0 +In 8.78064 0.0 2.91309 0.0 -0.0 0.002055 +In 2.91309 0.0 8.78064 0.002055 -0.0 -0.0 +In 8.78064 2.91309 0.0 0.0 0.002055 -0.0 +In 2.91309 8.78064 0.0 0.002055 -0.0 -0.0 +In 17.56096 14.63621 14.63621 -0.00132 0.000564 0.000564 +In 14.63621 17.56096 14.63621 0.000564 -0.00132 0.000564 +In 14.63621 14.63621 17.56096 0.000564 0.000564 -0.00132 +In 0.00032 14.63621 2.92506 0.00132 0.000564 -0.000564 +In 14.63621 0.00032 2.92506 0.000564 0.00132 -0.000564 +In 0.00032 2.92506 14.63621 0.00132 -0.000564 0.000564 +In 14.63621 2.92506 0.00032 0.000564 -0.000564 0.00132 +In 2.92506 0.00032 14.63621 -0.000564 0.00132 0.000564 +In 2.92506 14.63621 0.00032 -0.000564 0.000564 0.00132 +In 17.56096 2.92506 2.92506 -0.00132 -0.000564 -0.000564 +In 2.92506 17.56096 2.92506 -0.000564 -0.00132 -0.000564 +In 2.92506 2.92506 17.56096 -0.000564 -0.000564 -0.00132 +In -0.0 0.0 11.70826 0.0 -0.0 0.005338 +In -0.0 11.70826 0.0 0.0 0.005338 -0.0 +In 11.70826 0.0 0.0 0.005338 -0.0 -0.0 +In -0.0 0.0 5.85302 0.0 -0.0 -0.005338 +In -0.0 5.85302 0.0 0.0 -0.005338 -0.0 +In 5.85302 0.0 0.0 -0.005338 -0.0 -0.0 +In -0.0 0.0 0.0 0.0 -0.0 -0.0 +P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +P 10.17024 10.17024 10.17024 -0.010652 -0.010652 -0.010652 +P 10.17024 7.39104 7.39104 -0.010652 0.010652 0.010652 +P 7.39104 10.17024 7.39104 0.010652 -0.010652 0.010652 +P 7.39104 7.39104 10.17024 0.010652 0.010652 -0.010652 +P 13.22561 10.27691 7.28436 -0.006539 -0.004176 0.004176 +P 13.22561 7.28436 10.27691 -0.006539 0.004176 -0.004176 +P 10.27691 13.22561 7.28436 -0.004176 -0.006539 0.004176 +P 10.27691 7.28436 13.22561 -0.004176 0.004176 -0.006539 +P 7.28436 13.22561 10.27691 0.004176 -0.006539 -0.004176 +P 7.28436 10.27691 13.22561 0.004176 -0.004176 -0.006539 +P 10.27691 10.27691 4.33566 -0.004176 -0.004176 0.006539 +P 10.27691 4.33566 10.27691 -0.004176 0.006539 -0.004176 +P 4.33566 10.27691 10.27691 0.006539 -0.004176 -0.004176 +P 7.28436 7.28436 4.33566 0.004176 0.004176 0.006539 +P 7.28436 4.33566 7.28436 0.004176 0.006539 0.004176 +P 4.33566 7.28436 7.28436 0.006539 0.004176 0.004176 +P 13.17631 13.17631 10.24799 -0.005153 -0.005153 -0.001009 +P 13.17631 10.24799 13.17631 -0.005153 -0.001009 -0.005153 +P 10.24799 13.17631 13.17631 -0.001009 -0.005153 -0.005153 +P 13.17631 7.31328 4.38496 -0.005153 0.001009 0.005153 +P 13.17631 4.38496 7.31328 -0.005153 0.005153 0.001009 +P 7.31328 13.17631 4.38496 0.001009 -0.005153 0.005153 +P 4.38496 13.17631 7.31328 0.005153 -0.005153 0.001009 +P 7.31328 4.38496 13.17631 0.001009 0.005153 -0.005153 +P 4.38496 7.31328 13.17631 0.005153 0.001009 -0.005153 +P 10.24799 4.38496 4.38496 -0.001009 0.005153 0.005153 +P 4.38496 10.24799 4.38496 0.005153 -0.001009 0.005153 +P 4.38496 4.38496 10.24799 0.005153 0.005153 -0.001009 +P 16.10219 10.24635 10.24635 -0.001394 -0.000834 -0.000834 +P 10.24635 16.10219 10.24635 -0.000834 -0.001394 -0.000834 +P 10.24635 10.24635 16.10219 -0.000834 -0.000834 -0.001394 +P 16.10219 7.31492 7.31492 -0.001394 0.000834 0.000834 +P 13.177 13.177 4.38427 -0.000541 -0.000541 0.000541 +P 13.177 4.38427 13.177 -0.000541 0.000541 -0.000541 +P 7.31492 16.10219 7.31492 0.000834 -0.001394 0.000834 +P 7.31492 7.31492 16.10219 0.000834 0.000834 -0.001394 +P 4.38427 13.177 13.177 0.000541 -0.000541 -0.000541 +P 10.24635 7.31492 1.45909 -0.000834 0.000834 0.001394 +P 7.31492 10.24635 1.45909 0.000834 -0.000834 0.001394 +P 10.24635 1.45909 7.31492 -0.000834 0.001394 0.000834 +P 7.31492 1.45909 10.24635 0.000834 0.001394 -0.000834 +P 1.45909 10.24635 7.31492 0.001394 -0.000834 0.000834 +P 1.45909 7.31492 10.24635 0.001394 0.000834 -0.000834 +P 4.38427 4.38427 4.38427 0.000541 0.000541 0.000541 +P 16.10999 13.1845 7.31109 -0.00215 -0.002571 -0.000138 +P 13.1845 16.10999 7.31109 -0.002571 -0.00215 -0.000138 +P 16.10999 7.31109 13.1845 -0.00215 -0.000138 -0.002571 +P 13.1845 7.31109 16.10999 -0.002571 -0.000138 -0.00215 +P 7.31109 16.10999 13.1845 -0.000138 -0.00215 -0.002571 +P 7.31109 13.1845 16.10999 -0.000138 -0.002571 -0.00215 +P 16.10999 10.25019 4.37678 -0.00215 0.000138 0.002571 +P 16.10999 4.37678 10.25019 -0.00215 0.002571 0.000138 +P 10.25019 16.10999 4.37678 0.000138 -0.00215 0.002571 +P 10.25019 4.37678 16.10999 0.000138 0.002571 -0.00215 +P 4.37678 16.10999 10.25019 0.002571 -0.00215 0.000138 +P 4.37678 10.25019 16.10999 0.002571 0.000138 -0.00215 +P 13.1845 10.25019 1.45129 -0.002571 0.000138 0.00215 +P 10.25019 13.1845 1.45129 0.000138 -0.002571 0.00215 +P 13.1845 1.45129 10.25019 -0.002571 0.00215 0.000138 +P 10.25019 1.45129 13.1845 0.000138 0.00215 -0.002571 +P 1.45129 13.1845 10.25019 0.00215 -0.002571 0.000138 +P 1.45129 10.25019 13.1845 0.00215 0.000138 -0.002571 +P 7.31109 4.37678 1.45129 -0.000138 0.002571 0.00215 +P 7.31109 1.45129 4.37678 -0.000138 0.00215 0.002571 +P 4.37678 7.31109 1.45129 0.002571 -0.000138 0.00215 +P 4.37678 1.45129 7.31109 0.002571 0.00215 -0.000138 +P 1.45129 7.31109 4.37678 0.00215 -0.000138 0.002571 +P 1.45129 4.37678 7.31109 0.00215 0.002571 -0.000138 +P 16.09688 13.17384 13.17384 -0.000297 -8.9e-5 -8.9e-5 +P 13.17384 16.09688 13.17384 -8.9e-5 -0.000297 -8.9e-5 +P 13.17384 13.17384 16.09688 -8.9e-5 -8.9e-5 -0.000297 +P 16.09688 4.38743 4.38743 -0.000297 8.9e-5 8.9e-5 +P 4.38743 16.09688 4.38743 8.9e-5 -0.000297 8.9e-5 +P 4.38743 4.38743 16.09688 8.9e-5 8.9e-5 -0.000297 +P 13.17384 4.38743 1.46439 -8.9e-5 8.9e-5 0.000297 +P 13.17384 1.46439 4.38743 -8.9e-5 0.000297 8.9e-5 +P 4.38743 13.17384 1.46439 8.9e-5 -8.9e-5 0.000297 +P 1.46439 13.17384 4.38743 0.000297 -8.9e-5 8.9e-5 +P 4.38743 1.46439 13.17384 8.9e-5 0.000297 -8.9e-5 +P 1.46439 4.38743 13.17384 0.000297 8.9e-5 -8.9e-5 +P 16.10067 16.10067 10.24738 -0.000883 -0.000883 0.00174 +P 16.10067 10.24738 16.10067 -0.000883 0.00174 -0.000883 +P 10.24738 16.10067 16.10067 0.00174 -0.000883 -0.000883 +P 16.10067 7.3139 1.46061 -0.000883 -0.00174 0.000883 +P 16.10067 1.46061 7.3139 -0.000883 0.000883 -0.00174 +P 7.3139 16.10067 1.46061 -0.00174 -0.000883 0.000883 +P 1.46061 16.10067 7.3139 0.000883 -0.000883 -0.00174 +P 7.3139 1.46061 16.10067 -0.00174 0.000883 -0.000883 +P 1.46061 7.3139 16.10067 0.000883 -0.00174 -0.000883 +P 10.24738 1.46061 1.46061 0.00174 0.000883 0.000883 +P 1.46061 10.24738 1.46061 0.000883 0.00174 0.000883 +P 1.46061 1.46061 10.24738 0.000883 0.000883 0.00174 +P 16.10081 16.10081 4.38709 -0.001227 -0.001227 -0.002727 +P 16.10081 4.38709 16.10081 -0.001227 -0.002727 -0.001227 +P 16.10081 13.17419 1.46046 -0.001227 0.002727 0.001227 +P 13.17419 16.10081 1.46046 0.002727 -0.001227 0.001227 +P 4.38709 16.10081 16.10081 -0.002727 -0.001227 -0.001227 +P 16.10081 1.46046 13.17419 -0.001227 0.001227 0.002727 +P 13.17419 1.46046 16.10081 0.002727 0.001227 -0.001227 +P 1.46046 16.10081 13.17419 0.001227 -0.001227 0.002727 +P 1.46046 13.17419 16.10081 0.001227 0.002727 -0.001227 +P 4.38709 1.46046 1.46046 -0.002727 0.001227 0.001227 +P 1.46046 4.38709 1.46046 0.001227 -0.002727 0.001227 +P 1.46046 1.46046 4.38709 0.001227 0.001227 -0.002727 +P 16.09854 16.09854 16.09854 0.000261 0.000261 0.000261 +P 16.09854 1.46274 1.46274 0.000261 -0.000261 -0.000261 +P 1.46274 16.09854 1.46274 -0.000261 0.000261 -0.000261 +P 1.46274 1.46274 16.09854 -0.000261 -0.000261 0.000261 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.2008146 stress="-6.16582 -0.0 -0.0 -0.0 -6.16582 0.0 -0.0 0.0 -6.16582" pbc="T T T" +In 11.86452 8.78064 8.78064 0.001001 0.0 -0.0 +In 8.78064 11.86452 8.78064 -0.0 0.001001 -0.0 +In 8.78064 8.78064 11.86452 -0.0 0.0 0.001001 +In 8.78064 8.78064 5.69676 -0.0 0.0 -0.001001 +In 8.78064 5.69676 8.78064 -0.0 -0.001001 -0.0 +In 5.69676 8.78064 8.78064 -0.001001 0.0 -0.0 +In 11.69817 11.69817 11.69817 -0.00893 -0.00893 -0.00893 +In 11.71524 11.71524 5.84603 -0.002303 -0.002303 0.002303 +In 11.71524 5.84603 11.71524 -0.002303 0.002303 -0.002303 +In 5.84603 11.71524 11.71524 0.002303 -0.002303 -0.002303 +In 11.69817 5.8631 5.8631 -0.00893 0.00893 0.00893 +In 5.8631 11.69817 5.8631 0.00893 -0.00893 0.00893 +In 5.8631 5.8631 11.69817 0.00893 0.00893 -0.00893 +In 5.84603 5.84603 5.84603 0.002303 0.002303 0.002303 +In 14.65938 11.73452 8.78816 -0.004057 -0.003619 -0.004808 +In 14.65938 8.78816 11.73452 -0.004057 -0.004808 -0.003619 +In 11.73452 14.65938 8.78816 -0.003619 -0.004057 -0.004808 +In 11.73452 8.78816 14.65938 -0.003619 -0.004808 -0.004057 +In 8.78816 14.65938 11.73452 -0.004808 -0.004057 -0.003619 +In 8.78816 11.73452 14.65938 -0.004808 -0.003619 -0.004057 +In 14.65938 8.77311 5.82676 -0.004057 0.004808 0.003619 +In 14.65938 5.82676 8.77311 -0.004057 0.003619 0.004808 +In 8.77311 14.65938 5.82676 0.004808 -0.004057 0.003619 +In 5.82676 14.65938 8.77311 0.003619 -0.004057 0.004808 +In 8.77311 5.82676 14.65938 0.004808 0.003619 -0.004057 +In 5.82676 8.77311 14.65938 0.003619 0.004808 -0.004057 +In 11.73452 8.77311 2.9019 -0.003619 0.004808 0.004057 +In 8.77311 11.73452 2.9019 0.004808 -0.003619 0.004057 +In 11.73452 2.9019 8.77311 -0.003619 0.004057 0.004808 +In 8.77311 2.9019 11.73452 0.004808 0.004057 -0.003619 +In 2.9019 11.73452 8.77311 0.004057 -0.003619 0.004808 +In 2.9019 8.77311 11.73452 0.004057 0.004808 -0.003619 +In 8.78816 5.82676 2.9019 -0.004808 0.003619 0.004057 +In 8.78816 2.9019 5.82676 -0.004808 0.004057 0.003619 +In 5.82676 8.78816 2.9019 0.003619 -0.004808 0.004057 +In 5.82676 2.9019 8.78816 0.003619 0.004057 -0.004808 +In 2.9019 8.78816 5.82676 0.004057 -0.004808 0.003619 +In 2.9019 5.82676 8.78816 0.004057 0.003619 -0.004808 +In 14.63845 14.63845 11.71046 -0.004853 -0.004853 -0.004563 +In 14.63845 11.71046 14.63845 -0.004853 -0.004563 -0.004853 +In 11.71046 14.63845 14.63845 -0.004563 -0.004853 -0.004853 +In -0.0 8.78064 8.78064 -0.0 0.0 -0.0 +In 14.63937 14.63937 5.84898 -0.001069 -0.001069 -0.000629 +In 14.63937 5.84898 14.63937 -0.001069 -0.000629 -0.001069 +In 8.78064 0.0 8.78064 -0.0 0.0 -0.0 +In 8.78064 8.78064 0.0 -0.0 0.0 -0.0 +In 5.84898 14.63937 14.63937 -0.000629 -0.001069 -0.001069 +In 14.63937 11.71229 2.92191 -0.001069 0.000629 0.001069 +In 11.71229 14.63937 2.92191 0.000629 -0.001069 0.001069 +In 14.63937 2.92191 11.71229 -0.001069 0.001069 0.000629 +In 11.71229 2.92191 14.63937 0.000629 0.001069 -0.001069 +In 2.92191 14.63937 11.71229 0.001069 -0.001069 0.000629 +In 14.63845 5.85082 2.92282 -0.004853 0.004563 0.004853 +In 2.92191 11.71229 14.63937 0.001069 0.000629 -0.001069 +In 14.63845 2.92282 5.85082 -0.004853 0.004853 0.004563 +In 5.85082 14.63845 2.92282 0.004563 -0.004853 0.004853 +In 2.92282 14.63845 5.85082 0.004853 -0.004853 0.004563 +In 5.85082 2.92282 14.63845 0.004563 0.004853 -0.004853 +In 2.92282 5.85082 14.63845 0.004853 0.004563 -0.004853 +In 11.71046 2.92282 2.92282 -0.004563 0.004853 0.004853 +In 2.92282 11.71046 2.92282 0.004853 -0.004563 0.004853 +In 2.92282 2.92282 11.71046 0.004853 0.004853 -0.004563 +In 5.84898 2.92191 2.92191 -0.000629 0.001069 0.001069 +In 2.92191 5.84898 2.92191 0.001069 -0.000629 0.001069 +In 2.92191 2.92191 5.84898 0.001069 0.001069 -0.000629 +In 17.55917 11.71224 11.71224 0.001032 -0.001128 -0.001128 +In 11.71224 17.55917 11.71224 -0.001128 0.001032 -0.001128 +In 11.71224 11.71224 17.55917 -0.001128 -0.001128 0.001032 +In 0.00211 11.71224 5.84903 -0.001032 -0.001128 0.001128 +In 0.00211 5.84903 11.71224 -0.001032 0.001128 -0.001128 +In 11.71224 0.00211 5.84903 -0.001128 -0.001032 0.001128 +In 11.71224 5.84903 0.00211 -0.001128 0.001128 -0.001032 +In 5.84903 0.00211 11.71224 0.001128 -0.001032 -0.001128 +In 17.55917 5.84903 5.84903 0.001032 0.001128 0.001128 +In 5.84903 11.71224 0.00211 0.001128 -0.001128 -0.001032 +In 5.84903 17.55917 5.84903 0.001128 0.001032 0.001128 +In 5.84903 5.84903 17.55917 0.001128 0.001128 0.001032 +In -0.0 14.648 8.78064 -0.0 -0.001635 -0.0 +In 14.648 0.0 8.78064 -0.001635 0.0 -0.0 +In -0.0 8.78064 14.648 -0.0 0.0 -0.001635 +In 14.648 8.78064 0.0 -0.001635 0.0 -0.0 +In 8.78064 0.0 14.648 -0.0 0.0 -0.001635 +In 8.78064 14.648 0.0 -0.0 -0.001635 -0.0 +In -0.0 8.78064 2.91327 -0.0 0.0 0.001635 +In -0.0 2.91327 8.78064 -0.0 0.001635 -0.0 +In 8.78064 0.0 2.91327 -0.0 0.0 0.001635 +In 2.91327 0.0 8.78064 0.001635 0.0 -0.0 +In 8.78064 2.91327 0.0 -0.0 0.001635 -0.0 +In 2.91327 8.78064 0.0 0.001635 0.0 -0.0 +In 17.5608 14.63628 14.63628 -0.000145 1.1e-5 1.1e-5 +In 14.63628 17.5608 14.63628 1.1e-5 -0.000145 1.1e-5 +In 14.63628 14.63628 17.5608 1.1e-5 1.1e-5 -0.000145 +In 0.00048 14.63628 2.92499 0.000145 1.1e-5 -1.1e-5 +In 14.63628 0.00048 2.92499 1.1e-5 0.000145 -1.1e-5 +In 0.00048 2.92499 14.63628 0.000145 -1.1e-5 1.1e-5 +In 14.63628 2.92499 0.00048 1.1e-5 -1.1e-5 0.000145 +In 2.92499 0.00048 14.63628 -1.1e-5 0.000145 1.1e-5 +In 2.92499 14.63628 0.00048 -1.1e-5 1.1e-5 0.000145 +In 17.5608 2.92499 2.92499 -0.000145 -1.1e-5 -1.1e-5 +In 2.92499 17.5608 2.92499 -1.1e-5 -0.000145 -1.1e-5 +In 2.92499 2.92499 17.5608 -1.1e-5 -1.1e-5 -0.000145 +In -0.0 0.0 11.70893 -0.0 0.0 0.000335 +In -0.0 11.70893 0.0 -0.0 0.000335 -0.0 +In 11.70893 0.0 0.0 0.000335 0.0 -0.0 +In -0.0 0.0 5.85234 -0.0 0.0 -0.000335 +In -0.0 5.85234 0.0 -0.0 -0.000335 -0.0 +In 5.85234 0.0 0.0 -0.000335 0.0 -0.0 +In -0.0 0.0 0.0 -0.0 0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 +P 10.16888 10.16888 10.16888 -0.000305 -0.000305 -0.000305 +P 10.16888 7.39239 7.39239 -0.000305 0.000305 0.000305 +P 7.39239 10.16888 7.39239 0.000305 -0.000305 0.000305 +P 7.39239 7.39239 10.16888 0.000305 0.000305 -0.000305 +P 13.2249 10.27647 7.2848 -0.002527 -0.001974 0.001974 +P 13.2249 7.2848 10.27647 -0.002527 0.001974 -0.001974 +P 10.27647 13.2249 7.2848 -0.001974 -0.002527 0.001974 +P 10.27647 7.2848 13.2249 -0.001974 0.001974 -0.002527 +P 7.2848 13.2249 10.27647 0.001974 -0.002527 -0.001974 +P 7.2848 10.27647 13.2249 0.001974 -0.001974 -0.002527 +P 10.27647 10.27647 4.33638 -0.001974 -0.001974 0.002527 +P 10.27647 4.33638 10.27647 -0.001974 0.002527 -0.001974 +P 4.33638 10.27647 10.27647 0.002527 -0.001974 -0.001974 +P 7.2848 7.2848 4.33638 0.001974 0.001974 0.002527 +P 7.2848 4.33638 7.2848 0.001974 0.002527 0.001974 +P 4.33638 7.2848 7.2848 0.002527 0.001974 0.001974 +P 13.17557 13.17557 10.24779 0.001762 0.001762 0.001688 +P 13.17557 10.24779 13.17557 0.001762 0.001688 0.001762 +P 10.24779 13.17557 13.17557 0.001688 0.001762 0.001762 +P 13.17557 7.31349 4.38571 0.001762 -0.001688 -0.001762 +P 13.17557 4.38571 7.31349 0.001762 -0.001762 -0.001688 +P 7.31349 13.17557 4.38571 -0.001688 0.001762 -0.001762 +P 4.38571 13.17557 7.31349 -0.001762 0.001762 -0.001688 +P 7.31349 4.38571 13.17557 -0.001688 -0.001762 0.001762 +P 4.38571 7.31349 13.17557 -0.001762 -0.001688 0.001762 +P 10.24779 4.38571 4.38571 0.001688 -0.001762 -0.001762 +P 4.38571 10.24779 4.38571 -0.001762 0.001688 -0.001762 +P 4.38571 4.38571 10.24779 -0.001762 -0.001762 0.001688 +P 16.10194 10.24631 10.24631 0.001287 -0.001272 -0.001272 +P 10.24631 16.10194 10.24631 -0.001272 0.001287 -0.001272 +P 10.24631 10.24631 16.10194 -0.001272 -0.001272 0.001287 +P 16.10194 7.31497 7.31497 0.001287 0.001272 0.001272 +P 13.17685 13.17685 4.38442 0.001703 0.001703 -0.001703 +P 13.17685 4.38442 13.17685 0.001703 -0.001703 0.001703 +P 7.31497 16.10194 7.31497 0.001272 0.001287 0.001272 +P 7.31497 7.31497 16.10194 0.001272 0.001272 0.001287 +P 4.38442 13.17685 13.17685 -0.001703 0.001703 0.001703 +P 10.24631 7.31497 1.45933 -0.001272 0.001272 -0.001287 +P 7.31497 10.24631 1.45933 0.001272 -0.001272 -0.001287 +P 10.24631 1.45933 7.31497 -0.001272 -0.001287 0.001272 +P 7.31497 1.45933 10.24631 0.001272 -0.001287 -0.001272 +P 1.45933 10.24631 7.31497 -0.001287 -0.001272 0.001272 +P 1.45933 7.31497 10.24631 -0.001287 0.001272 -0.001272 +P 4.38442 4.38442 4.38442 -0.001703 -0.001703 -0.001703 +P 16.10978 13.18436 7.31099 -0.001396 -0.004025 0.001766 +P 13.18436 16.10978 7.31099 -0.004025 -0.001396 0.001766 +P 16.10978 7.31099 13.18436 -0.001396 0.001766 -0.004025 +P 13.18436 7.31099 16.10978 -0.004025 0.001766 -0.001396 +P 7.31099 16.10978 13.18436 0.001766 -0.001396 -0.004025 +P 7.31099 13.18436 16.10978 0.001766 -0.004025 -0.001396 +P 16.10978 10.25029 4.37691 -0.001396 -0.001766 0.004025 +P 16.10978 4.37691 10.25029 -0.001396 0.004025 -0.001766 +P 10.25029 16.10978 4.37691 -0.001766 -0.001396 0.004025 +P 10.25029 4.37691 16.10978 -0.001766 0.004025 -0.001396 +P 4.37691 16.10978 10.25029 0.004025 -0.001396 -0.001766 +P 4.37691 10.25029 16.10978 0.004025 -0.001766 -0.001396 +P 13.18436 10.25029 1.45149 -0.004025 -0.001766 0.001396 +P 10.25029 13.18436 1.45149 -0.001766 -0.004025 0.001396 +P 13.18436 1.45149 10.25029 -0.004025 0.001396 -0.001766 +P 10.25029 1.45149 13.18436 -0.001766 0.001396 -0.004025 +P 1.45149 13.18436 10.25029 0.001396 -0.004025 -0.001766 +P 1.45149 10.25029 13.18436 0.001396 -0.001766 -0.004025 +P 7.31099 4.37691 1.45149 0.001766 0.004025 0.001396 +P 7.31099 1.45149 4.37691 0.001766 0.001396 0.004025 +P 4.37691 7.31099 1.45149 0.004025 0.001766 0.001396 +P 4.37691 1.45149 7.31099 0.004025 0.001396 0.001766 +P 1.45149 7.31099 4.37691 0.001396 0.001766 0.004025 +P 1.45149 4.37691 7.31099 0.001396 0.004025 0.001766 +P 16.09692 13.17382 13.17382 -0.001512 0.00027 0.00027 +P 13.17382 16.09692 13.17382 0.00027 -0.001512 0.00027 +P 13.17382 13.17382 16.09692 0.00027 0.00027 -0.001512 +P 16.09692 4.38745 4.38745 -0.001512 -0.00027 -0.00027 +P 4.38745 16.09692 4.38745 -0.00027 -0.001512 -0.00027 +P 4.38745 4.38745 16.09692 -0.00027 -0.00027 -0.001512 +P 13.17382 4.38745 1.46436 0.00027 -0.00027 0.001512 +P 13.17382 1.46436 4.38745 0.00027 0.001512 -0.00027 +P 4.38745 13.17382 1.46436 -0.00027 0.00027 0.001512 +P 1.46436 13.17382 4.38745 0.001512 0.00027 -0.00027 +P 4.38745 1.46436 13.17382 -0.00027 0.001512 0.00027 +P 1.46436 4.38745 13.17382 0.001512 -0.00027 0.00027 +P 16.10054 16.10054 10.24748 0.000212 0.000212 0.002593 +P 16.10054 10.24748 16.10054 0.000212 0.002593 0.000212 +P 10.24748 16.10054 16.10054 0.002593 0.000212 0.000212 +P 16.10054 7.3138 1.46073 0.000212 -0.002593 -0.000212 +P 16.10054 1.46073 7.3138 0.000212 -0.000212 -0.002593 +P 7.3138 16.10054 1.46073 -0.002593 0.000212 -0.000212 +P 1.46073 16.10054 7.3138 -0.000212 0.000212 -0.002593 +P 7.3138 1.46073 16.10054 -0.002593 -0.000212 0.000212 +P 1.46073 7.3138 16.10054 -0.000212 -0.002593 0.000212 +P 10.24748 1.46073 1.46073 0.002593 -0.000212 -0.000212 +P 1.46073 10.24748 1.46073 -0.000212 0.002593 -0.000212 +P 1.46073 1.46073 10.24748 -0.000212 -0.000212 0.002593 +P 16.1007 16.1007 4.38688 -0.000793 -0.000793 -0.002858 +P 16.1007 4.38688 16.1007 -0.000793 -0.002858 -0.000793 +P 16.1007 13.1744 1.46058 -0.000793 0.002858 0.000793 +P 13.1744 16.1007 1.46058 0.002858 -0.000793 0.000793 +P 4.38688 16.1007 16.1007 -0.002858 -0.000793 -0.000793 +P 16.1007 1.46058 13.1744 -0.000793 0.000793 0.002858 +P 13.1744 1.46058 16.1007 0.002858 0.000793 -0.000793 +P 1.46058 16.1007 13.1744 0.000793 -0.000793 0.002858 +P 1.46058 13.1744 16.1007 0.000793 0.002858 -0.000793 +P 4.38688 1.46058 1.46058 -0.002858 0.000793 0.000793 +P 1.46058 4.38688 1.46058 0.000793 -0.002858 0.000793 +P 1.46058 1.46058 4.38688 0.000793 0.000793 -0.002858 +P 16.09855 16.09855 16.09855 0.000525 0.000525 0.000525 +P 16.09855 1.46273 1.46273 0.000525 -0.000525 -0.000525 +P 1.46273 16.09855 1.46273 -0.000525 0.000525 -0.000525 +P 1.46273 1.46273 16.09855 -0.000525 -0.000525 0.000525 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20105201 stress="-6.16394 -0.0 0.0 -0.0 -6.16394 -0.0 0.0 -0.0 -6.16394" pbc="T T T" +In 11.86424 8.78064 8.78064 0.001428 -0.0 -0.0 +In 8.78064 11.86424 8.78064 -0.0 0.001428 -0.0 +In 8.78064 8.78064 11.86424 -0.0 -0.0 0.001428 +In 8.78064 8.78064 5.69703 -0.0 -0.0 -0.001428 +In 8.78064 5.69703 8.78064 -0.0 -0.001428 -0.0 +In 5.69703 8.78064 8.78064 -0.001428 -0.0 -0.0 +In 11.69774 11.69774 11.69774 -0.007579 -0.007579 -0.007579 +In 11.71514 11.71514 5.84614 -0.001478 -0.001478 0.001478 +In 11.71514 5.84614 11.71514 -0.001478 0.001478 -0.001478 +In 5.84614 11.71514 11.71514 0.001478 -0.001478 -0.001478 +In 11.69774 5.86353 5.86353 -0.007579 0.007579 0.007579 +In 5.86353 11.69774 5.86353 0.007579 -0.007579 0.007579 +In 5.86353 5.86353 11.69774 0.007579 0.007579 -0.007579 +In 5.84614 5.84614 5.84614 0.001478 0.001478 0.001478 +In 14.65905 11.7342 8.78795 -0.002552 -0.00228 -0.002374 +In 14.65905 8.78795 11.7342 -0.002552 -0.002374 -0.00228 +In 11.7342 14.65905 8.78795 -0.00228 -0.002552 -0.002374 +In 11.7342 8.78795 14.65905 -0.00228 -0.002374 -0.002552 +In 8.78795 14.65905 11.7342 -0.002374 -0.002552 -0.00228 +In 8.78795 11.7342 14.65905 -0.002374 -0.00228 -0.002552 +In 14.65905 8.77333 5.82708 -0.002552 0.002374 0.00228 +In 14.65905 5.82708 8.77333 -0.002552 0.00228 0.002374 +In 8.77333 14.65905 5.82708 0.002374 -0.002552 0.00228 +In 5.82708 14.65905 8.77333 0.00228 -0.002552 0.002374 +In 8.77333 5.82708 14.65905 0.002374 0.00228 -0.002552 +In 5.82708 8.77333 14.65905 0.00228 0.002374 -0.002552 +In 11.7342 8.77333 2.90222 -0.00228 0.002374 0.002552 +In 8.77333 11.7342 2.90222 0.002374 -0.00228 0.002552 +In 11.7342 2.90222 8.77333 -0.00228 0.002552 0.002374 +In 8.77333 2.90222 11.7342 0.002374 0.002552 -0.00228 +In 2.90222 11.7342 8.77333 0.002552 -0.00228 0.002374 +In 2.90222 8.77333 11.7342 0.002552 0.002374 -0.00228 +In 8.78795 5.82708 2.90222 -0.002374 0.00228 0.002552 +In 8.78795 2.90222 5.82708 -0.002374 0.002552 0.00228 +In 5.82708 8.78795 2.90222 0.00228 -0.002374 0.002552 +In 5.82708 2.90222 8.78795 0.00228 0.002552 -0.002374 +In 2.90222 8.78795 5.82708 0.002552 -0.002374 0.00228 +In 2.90222 5.82708 8.78795 0.002552 0.00228 -0.002374 +In 14.63808 14.63808 11.7102 -0.002121 -0.002121 -0.002496 +In 14.63808 11.7102 14.63808 -0.002121 -0.002496 -0.002121 +In 11.7102 14.63808 14.63808 -0.002496 -0.002121 -0.002121 +In -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 +In 14.6393 14.6393 5.84892 -0.00022 -0.00022 0.00081 +In 14.6393 5.84892 14.6393 -0.00022 0.00081 -0.00022 +In 8.78064 0.0 8.78064 -0.0 -0.0 -0.0 +In 8.78064 8.78064 -0.0 -0.0 -0.0 -0.0 +In 5.84892 14.6393 14.6393 0.00081 -0.00022 -0.00022 +In 14.6393 11.71235 2.92197 -0.00022 -0.00081 0.00022 +In 11.71235 14.6393 2.92197 -0.00081 -0.00022 0.00022 +In 14.6393 2.92197 11.71235 -0.00022 0.00022 -0.00081 +In 11.71235 2.92197 14.6393 -0.00081 0.00022 -0.00022 +In 2.92197 14.6393 11.71235 0.00022 -0.00022 -0.00081 +In 14.63808 5.85107 2.9232 -0.002121 0.002496 0.002121 +In 2.92197 11.71235 14.6393 0.00022 -0.00081 -0.00022 +In 14.63808 2.9232 5.85107 -0.002121 0.002121 0.002496 +In 5.85107 14.63808 2.9232 0.002496 -0.002121 0.002121 +In 2.9232 14.63808 5.85107 0.002121 -0.002121 0.002496 +In 5.85107 2.9232 14.63808 0.002496 0.002121 -0.002121 +In 2.9232 5.85107 14.63808 0.002121 0.002496 -0.002121 +In 11.7102 2.9232 2.9232 -0.002496 0.002121 0.002121 +In 2.9232 11.7102 2.9232 0.002121 -0.002496 0.002121 +In 2.9232 2.9232 11.7102 0.002121 0.002121 -0.002496 +In 5.84892 2.92197 2.92197 0.00081 0.00022 0.00022 +In 2.92197 5.84892 2.92197 0.00022 0.00081 0.00022 +In 2.92197 2.92197 5.84892 0.00022 0.00022 0.00081 +In 17.55911 11.71214 11.71214 0.000791 -0.000289 -0.000289 +In 11.71214 17.55911 11.71214 -0.000289 0.000791 -0.000289 +In 11.71214 11.71214 17.55911 -0.000289 -0.000289 0.000791 +In 0.00217 11.71214 5.84913 -0.000791 -0.000289 0.000289 +In 0.00217 5.84913 11.71214 -0.000791 0.000289 -0.000289 +In 11.71214 0.00217 5.84913 -0.000289 -0.000791 0.000289 +In 11.71214 5.84913 0.00217 -0.000289 0.000289 -0.000791 +In 5.84913 0.00217 11.71214 0.000289 -0.000791 -0.000289 +In 17.55911 5.84913 5.84913 0.000791 0.000289 0.000289 +In 5.84913 11.71214 0.00217 0.000289 -0.000289 -0.000791 +In 5.84913 17.55911 5.84913 0.000289 0.000791 0.000289 +In 5.84913 5.84913 17.55911 0.000289 0.000289 0.000791 +In -0.0 14.64785 8.78064 -0.0 -0.000594 -0.0 +In 14.64785 0.0 8.78064 -0.000594 -0.0 -0.0 +In -0.0 8.78064 14.64785 -0.0 -0.0 -0.000594 +In 14.64785 8.78064 -0.0 -0.000594 -0.0 -0.0 +In 8.78064 0.0 14.64785 -0.0 -0.0 -0.000594 +In 8.78064 14.64785 -0.0 -0.0 -0.000594 -0.0 +In -0.0 8.78064 2.91343 -0.0 -0.0 0.000594 +In -0.0 2.91343 8.78064 -0.0 0.000594 -0.0 +In 8.78064 0.0 2.91343 -0.0 -0.0 0.000594 +In 2.91343 0.0 8.78064 0.000594 -0.0 -0.0 +In 8.78064 2.91343 -0.0 -0.0 0.000594 -0.0 +In 2.91343 8.78064 -0.0 0.000594 -0.0 -0.0 +In 17.56074 14.6363 14.6363 -0.000746 -0.000232 -0.000232 +In 14.6363 17.56074 14.6363 -0.000232 -0.000746 -0.000232 +In 14.6363 14.6363 17.56074 -0.000232 -0.000232 -0.000746 +In 0.00053 14.6363 2.92497 0.000746 -0.000232 0.000232 +In 14.6363 0.00053 2.92497 -0.000232 0.000746 0.000232 +In 0.00053 2.92497 14.6363 0.000746 0.000232 -0.000232 +In 14.6363 2.92497 0.00053 -0.000232 0.000232 0.000746 +In 2.92497 0.00053 14.6363 0.000232 0.000746 -0.000232 +In 2.92497 14.6363 0.00053 0.000232 -0.000232 0.000746 +In 17.56074 2.92497 2.92497 -0.000746 0.000232 0.000232 +In 2.92497 17.56074 2.92497 0.000232 -0.000746 0.000232 +In 2.92497 2.92497 17.56074 0.000232 0.000232 -0.000746 +In -0.0 0.0 11.70915 -0.0 -0.0 0.000637 +In -0.0 11.70915 -0.0 -0.0 0.000637 -0.0 +In 11.70915 0.0 -0.0 0.000637 -0.0 -0.0 +In -0.0 0.0 5.85213 -0.0 -0.0 -0.000637 +In -0.0 5.85213 -0.0 -0.0 -0.000637 -0.0 +In 5.85213 0.0 -0.0 -0.000637 -0.0 -0.0 +In -0.0 0.0 -0.0 -0.0 -0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +P 10.16847 10.16847 10.16847 0.001197 0.001197 0.001197 +P 10.16847 7.3928 7.3928 0.001197 -0.001197 -0.001197 +P 7.3928 10.16847 7.3928 -0.001197 0.001197 -0.001197 +P 7.3928 7.3928 10.16847 -0.001197 -0.001197 0.001197 +P 13.22453 10.27622 7.28506 -0.002898 -0.000202 0.000202 +P 13.22453 7.28506 10.27622 -0.002898 0.000202 -0.000202 +P 10.27622 13.22453 7.28506 -0.000202 -0.002898 0.000202 +P 10.27622 7.28506 13.22453 -0.000202 0.000202 -0.002898 +P 7.28506 13.22453 10.27622 0.000202 -0.002898 -0.000202 +P 7.28506 10.27622 13.22453 0.000202 -0.000202 -0.002898 +P 10.27622 10.27622 4.33675 -0.000202 -0.000202 0.002898 +P 10.27622 4.33675 10.27622 -0.000202 0.002898 -0.000202 +P 4.33675 10.27622 10.27622 0.002898 -0.000202 -0.000202 +P 7.28506 7.28506 4.33675 0.000202 0.000202 0.002898 +P 7.28506 4.33675 7.28506 0.000202 0.002898 0.000202 +P 4.33675 7.28506 7.28506 0.002898 0.000202 0.000202 +P 13.17546 13.17546 10.24783 -0.000402 -0.000402 -0.001117 +P 13.17546 10.24783 13.17546 -0.000402 -0.001117 -0.000402 +P 10.24783 13.17546 13.17546 -0.001117 -0.000402 -0.000402 +P 13.17546 7.31344 4.38581 -0.000402 0.001117 0.000402 +P 13.17546 4.38581 7.31344 -0.000402 0.000402 0.001117 +P 7.31344 13.17546 4.38581 0.001117 -0.000402 0.000402 +P 4.38581 13.17546 7.31344 0.000402 -0.000402 0.001117 +P 7.31344 4.38581 13.17546 0.001117 0.000402 -0.000402 +P 4.38581 7.31344 13.17546 0.000402 0.001117 -0.000402 +P 10.24783 4.38581 4.38581 -0.001117 0.000402 0.000402 +P 4.38581 10.24783 4.38581 0.000402 -0.001117 0.000402 +P 4.38581 4.38581 10.24783 0.000402 0.000402 -0.001117 +P 16.10196 10.24621 10.24621 -0.000635 -0.00111 -0.00111 +P 10.24621 16.10196 10.24621 -0.00111 -0.000635 -0.00111 +P 10.24621 10.24621 16.10196 -0.00111 -0.00111 -0.000635 +P 16.10196 7.31506 7.31506 -0.000635 0.00111 0.00111 +P 13.17692 13.17692 4.38436 -0.000361 -0.000361 0.000361 +P 13.17692 4.38436 13.17692 -0.000361 0.000361 -0.000361 +P 7.31506 16.10196 7.31506 0.00111 -0.000635 0.00111 +P 7.31506 7.31506 16.10196 0.00111 0.00111 -0.000635 +P 4.38436 13.17692 13.17692 0.000361 -0.000361 -0.000361 +P 10.24621 7.31506 1.45932 -0.00111 0.00111 0.000635 +P 7.31506 10.24621 1.45932 0.00111 -0.00111 0.000635 +P 10.24621 1.45932 7.31506 -0.00111 0.000635 0.00111 +P 7.31506 1.45932 10.24621 0.00111 0.000635 -0.00111 +P 1.45932 10.24621 7.31506 0.000635 -0.00111 0.00111 +P 1.45932 7.31506 10.24621 0.000635 0.00111 -0.00111 +P 4.38436 4.38436 4.38436 0.000361 0.000361 0.000361 +P 16.10963 13.18407 7.31107 -0.001364 -0.00239 0.001091 +P 13.18407 16.10963 7.31107 -0.00239 -0.001364 0.001091 +P 16.10963 7.31107 13.18407 -0.001364 0.001091 -0.00239 +P 13.18407 7.31107 16.10963 -0.00239 0.001091 -0.001364 +P 7.31107 16.10963 13.18407 0.001091 -0.001364 -0.00239 +P 7.31107 13.18407 16.10963 0.001091 -0.00239 -0.001364 +P 16.10963 10.25021 4.37721 -0.001364 -0.001091 0.00239 +P 16.10963 4.37721 10.25021 -0.001364 0.00239 -0.001091 +P 10.25021 16.10963 4.37721 -0.001091 -0.001364 0.00239 +P 10.25021 4.37721 16.10963 -0.001091 0.00239 -0.001364 +P 4.37721 16.10963 10.25021 0.00239 -0.001364 -0.001091 +P 4.37721 10.25021 16.10963 0.00239 -0.001091 -0.001364 +P 13.18407 10.25021 1.45164 -0.00239 -0.001091 0.001364 +P 10.25021 13.18407 1.45164 -0.001091 -0.00239 0.001364 +P 13.18407 1.45164 10.25021 -0.00239 0.001364 -0.001091 +P 10.25021 1.45164 13.18407 -0.001091 0.001364 -0.00239 +P 1.45164 13.18407 10.25021 0.001364 -0.00239 -0.001091 +P 1.45164 10.25021 13.18407 0.001364 -0.001091 -0.00239 +P 7.31107 4.37721 1.45164 0.001091 0.00239 0.001364 +P 7.31107 1.45164 4.37721 0.001091 0.001364 0.00239 +P 4.37721 7.31107 1.45164 0.00239 0.001091 0.001364 +P 4.37721 1.45164 7.31107 0.00239 0.001364 0.001091 +P 1.45164 7.31107 4.37721 0.001364 0.001091 0.00239 +P 1.45164 4.37721 7.31107 0.001364 0.00239 0.001091 +P 16.09683 13.17383 13.17383 -0.00152 -0.000556 -0.000556 +P 13.17383 16.09683 13.17383 -0.000556 -0.00152 -0.000556 +P 13.17383 13.17383 16.09683 -0.000556 -0.000556 -0.00152 +P 16.09683 4.38744 4.38744 -0.00152 0.000556 0.000556 +P 4.38744 16.09683 4.38744 0.000556 -0.00152 0.000556 +P 4.38744 4.38744 16.09683 0.000556 0.000556 -0.00152 +P 13.17383 4.38744 1.46445 -0.000556 0.000556 0.00152 +P 13.17383 1.46445 4.38744 -0.000556 0.00152 0.000556 +P 4.38744 13.17383 1.46445 0.000556 -0.000556 0.00152 +P 1.46445 13.17383 4.38744 0.00152 -0.000556 0.000556 +P 4.38744 1.46445 13.17383 0.000556 0.00152 -0.000556 +P 1.46445 4.38744 13.17383 0.00152 0.000556 -0.000556 +P 16.10052 16.10052 10.24767 -0.000278 -0.000278 0.001355 +P 16.10052 10.24767 16.10052 -0.000278 0.001355 -0.000278 +P 10.24767 16.10052 16.10052 0.001355 -0.000278 -0.000278 +P 16.10052 7.3136 1.46076 -0.000278 -0.001355 0.000278 +P 16.10052 1.46076 7.3136 -0.000278 0.000278 -0.001355 +P 7.3136 16.10052 1.46076 -0.001355 -0.000278 0.000278 +P 1.46076 16.10052 7.3136 0.000278 -0.000278 -0.001355 +P 7.3136 1.46076 16.10052 -0.001355 0.000278 -0.000278 +P 1.46076 7.3136 16.10052 0.000278 -0.001355 -0.000278 +P 10.24767 1.46076 1.46076 0.001355 0.000278 0.000278 +P 1.46076 10.24767 1.46076 0.000278 0.001355 0.000278 +P 1.46076 1.46076 10.24767 0.000278 0.000278 0.001355 +P 16.10061 16.10061 4.38663 -0.000366 -0.000366 -0.000703 +P 16.10061 4.38663 16.10061 -0.000366 -0.000703 -0.000366 +P 16.10061 13.17464 1.46066 -0.000366 0.000703 0.000366 +P 13.17464 16.10061 1.46066 0.000703 -0.000366 0.000366 +P 4.38663 16.10061 16.10061 -0.000703 -0.000366 -0.000366 +P 16.10061 1.46066 13.17464 -0.000366 0.000366 0.000703 +P 13.17464 1.46066 16.10061 0.000703 0.000366 -0.000366 +P 1.46066 16.10061 13.17464 0.000366 -0.000366 0.000703 +P 1.46066 13.17464 16.10061 0.000366 0.000703 -0.000366 +P 4.38663 1.46066 1.46066 -0.000703 0.000366 0.000366 +P 1.46066 4.38663 1.46066 0.000366 -0.000703 0.000366 +P 1.46066 1.46066 4.38663 0.000366 0.000366 -0.000703 +P 16.09858 16.09858 16.09858 0.000298 0.000298 0.000298 +P 16.09858 1.46269 1.46269 0.000298 -0.000298 -0.000298 +P 1.46269 16.09858 1.46269 -0.000298 0.000298 -0.000298 +P 1.46269 1.46269 16.09858 -0.000298 -0.000298 0.000298 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20118709 stress="-6.16183 -0.0 -0.0 -0.0 -6.16183 0.0 -0.0 0.0 -6.16183" pbc="T T T" +In 11.86387 8.78064 8.78064 0.002224 0.0 0.0 +In 8.78064 11.86387 8.78064 0.0 0.002224 0.0 +In 8.78064 8.78064 11.86387 0.0 0.0 0.002224 +In 8.78064 8.78064 5.69741 0.0 0.0 -0.002224 +In 8.78064 5.69741 8.78064 0.0 -0.002224 0.0 +In 5.69741 8.78064 8.78064 -0.002224 0.0 0.0 +In 11.69717 11.69717 11.69717 -0.005724 -0.005724 -0.005724 +In 11.715 11.715 5.84628 9.0e-6 9.0e-6 -9.0e-6 +In 11.715 5.84628 11.715 9.0e-6 -9.0e-6 9.0e-6 +In 5.84628 11.715 11.715 -9.0e-6 9.0e-6 9.0e-6 +In 11.69717 5.86411 5.86411 -0.005724 0.005724 0.005724 +In 5.86411 11.69717 5.86411 0.005724 -0.005724 0.005724 +In 5.86411 5.86411 11.69717 0.005724 0.005724 -0.005724 +In 5.84628 5.84628 5.84628 -9.0e-6 -9.0e-6 -9.0e-6 +In 14.65861 11.73376 8.78766 -0.000531 -0.000528 0.001103 +In 14.65861 8.78766 11.73376 -0.000531 0.001103 -0.000528 +In 11.73376 14.65861 8.78766 -0.000528 -0.000531 0.001103 +In 11.73376 8.78766 14.65861 -0.000528 0.001103 -0.000531 +In 8.78766 14.65861 11.73376 0.001103 -0.000531 -0.000528 +In 8.78766 11.73376 14.65861 0.001103 -0.000528 -0.000531 +In 14.65861 8.77362 5.82751 -0.000531 -0.001103 0.000528 +In 14.65861 5.82751 8.77362 -0.000531 0.000528 -0.001103 +In 8.77362 14.65861 5.82751 -0.001103 -0.000531 0.000528 +In 5.82751 14.65861 8.77362 0.000528 -0.000531 -0.001103 +In 8.77362 5.82751 14.65861 -0.001103 0.000528 -0.000531 +In 5.82751 8.77362 14.65861 0.000528 -0.001103 -0.000531 +In 11.73376 8.77362 2.90266 -0.000528 -0.001103 0.000531 +In 8.77362 11.73376 2.90266 -0.001103 -0.000528 0.000531 +In 11.73376 2.90266 8.77362 -0.000528 0.000531 -0.001103 +In 8.77362 2.90266 11.73376 -0.001103 0.000531 -0.000528 +In 2.90266 11.73376 8.77362 0.000531 -0.000528 -0.001103 +In 2.90266 8.77362 11.73376 0.000531 -0.001103 -0.000528 +In 8.78766 5.82751 2.90266 0.001103 0.000528 0.000531 +In 8.78766 2.90266 5.82751 0.001103 0.000531 0.000528 +In 5.82751 8.78766 2.90266 0.000528 0.001103 0.000531 +In 5.82751 2.90266 8.78766 0.000528 0.000531 0.001103 +In 2.90266 8.78766 5.82751 0.000531 0.001103 0.000528 +In 2.90266 5.82751 8.78766 0.000531 0.000528 0.001103 +In 14.63757 14.63757 11.70986 0.001409 0.001409 0.000345 +In 14.63757 11.70986 14.63757 0.001409 0.000345 0.001409 +In 11.70986 14.63757 14.63757 0.000345 0.001409 0.001409 +In -0.0 8.78064 8.78064 0.0 0.0 0.0 +In 14.63921 14.63921 5.84884 0.000945 0.000945 0.002693 +In 14.63921 5.84884 14.63921 0.000945 0.002693 0.000945 +In 8.78064 0.0 8.78064 0.0 0.0 0.0 +In 8.78064 8.78064 -0.0 0.0 0.0 0.0 +In 5.84884 14.63921 14.63921 0.002693 0.000945 0.000945 +In 14.63921 11.71243 2.92206 0.000945 -0.002693 -0.000945 +In 11.71243 14.63921 2.92206 -0.002693 0.000945 -0.000945 +In 14.63921 2.92206 11.71243 0.000945 -0.000945 -0.002693 +In 11.71243 2.92206 14.63921 -0.002693 -0.000945 0.000945 +In 2.92206 14.63921 11.71243 -0.000945 0.000945 -0.002693 +In 14.63757 5.85142 2.92371 0.001409 -0.000345 -0.001409 +In 2.92206 11.71243 14.63921 -0.000945 -0.002693 0.000945 +In 14.63757 2.92371 5.85142 0.001409 -0.001409 -0.000345 +In 5.85142 14.63757 2.92371 -0.000345 0.001409 -0.001409 +In 2.92371 14.63757 5.85142 -0.001409 0.001409 -0.000345 +In 5.85142 2.92371 14.63757 -0.000345 -0.001409 0.001409 +In 2.92371 5.85142 14.63757 -0.001409 -0.000345 0.001409 +In 11.70986 2.92371 2.92371 0.000345 -0.001409 -0.001409 +In 2.92371 11.70986 2.92371 -0.001409 0.000345 -0.001409 +In 2.92371 2.92371 11.70986 -0.001409 -0.001409 0.000345 +In 5.84884 2.92206 2.92206 0.002693 -0.000945 -0.000945 +In 2.92206 5.84884 2.92206 -0.000945 0.002693 -0.000945 +In 2.92206 2.92206 5.84884 -0.000945 -0.000945 0.002693 +In 17.55903 11.712 11.712 0.000287 0.000835 0.000835 +In 11.712 17.55903 11.712 0.000835 0.000287 0.000835 +In 11.712 11.712 17.55903 0.000835 0.000835 0.000287 +In 0.00224 11.712 5.84927 -0.000287 0.000835 -0.000835 +In 0.00224 5.84927 11.712 -0.000287 -0.000835 0.000835 +In 11.712 0.00224 5.84927 0.000835 -0.000287 -0.000835 +In 11.712 5.84927 0.00224 0.000835 -0.000835 -0.000287 +In 5.84927 0.00224 11.712 -0.000835 -0.000287 0.000835 +In 17.55903 5.84927 5.84927 0.000287 -0.000835 -0.000835 +In 5.84927 11.712 0.00224 -0.000835 0.000835 -0.000287 +In 5.84927 17.55903 5.84927 -0.000835 0.000287 -0.000835 +In 5.84927 5.84927 17.55903 -0.000835 -0.000835 0.000287 +In -0.0 14.64763 8.78064 0.0 0.000682 0.0 +In 14.64763 0.0 8.78064 0.000682 0.0 0.0 +In -0.0 8.78064 14.64763 0.0 0.0 0.000682 +In 14.64763 8.78064 -0.0 0.000682 0.0 0.0 +In 8.78064 0.0 14.64763 0.0 0.0 0.000682 +In 8.78064 14.64763 -0.0 0.0 0.000682 0.0 +In -0.0 8.78064 2.91364 0.0 0.0 -0.000682 +In -0.0 2.91364 8.78064 0.0 -0.000682 0.0 +In 8.78064 0.0 2.91364 0.0 0.0 -0.000682 +In 2.91364 0.0 8.78064 -0.000682 0.0 0.0 +In 8.78064 2.91364 -0.0 0.0 -0.000682 0.0 +In 2.91364 8.78064 -0.0 -0.000682 0.0 0.0 +In 17.56067 14.63633 14.63633 -0.001611 -0.00054 -0.00054 +In 14.63633 17.56067 14.63633 -0.00054 -0.001611 -0.00054 +In 14.63633 14.63633 17.56067 -0.00054 -0.00054 -0.001611 +In 0.0006 14.63633 2.92495 0.001611 -0.00054 0.00054 +In 14.63633 0.0006 2.92495 -0.00054 0.001611 0.00054 +In 0.0006 2.92495 14.63633 0.001611 0.00054 -0.00054 +In 14.63633 2.92495 0.0006 -0.00054 0.00054 0.001611 +In 2.92495 0.0006 14.63633 0.00054 0.001611 -0.00054 +In 2.92495 14.63633 0.0006 0.00054 -0.00054 0.001611 +In 17.56067 2.92495 2.92495 -0.001611 0.00054 0.00054 +In 2.92495 17.56067 2.92495 0.00054 -0.001611 0.00054 +In 2.92495 2.92495 17.56067 0.00054 0.00054 -0.001611 +In -0.0 0.0 11.70944 0.0 0.0 0.001056 +In -0.0 11.70944 -0.0 0.0 0.001056 0.0 +In 11.70944 0.0 -0.0 0.001056 0.0 0.0 +In -0.0 0.0 5.85183 0.0 0.0 -0.001056 +In -0.0 5.85183 -0.0 0.0 -0.001056 0.0 +In 5.85183 0.0 -0.0 -0.001056 0.0 0.0 +In -0.0 0.0 -0.0 0.0 0.0 0.0 +P 8.78064 8.78064 8.78064 0.0 0.0 0.0 +P 10.16791 10.16791 10.16791 0.00335 0.00335 0.00335 +P 10.16791 7.39336 7.39336 0.00335 -0.00335 -0.00335 +P 7.39336 10.16791 7.39336 -0.00335 0.00335 -0.00335 +P 7.39336 7.39336 10.16791 -0.00335 -0.00335 0.00335 +P 13.22403 10.27587 7.2854 -0.00333 0.002227 -0.002227 +P 13.22403 7.2854 10.27587 -0.00333 -0.002227 0.002227 +P 10.27587 13.22403 7.2854 0.002227 -0.00333 -0.002227 +P 10.27587 7.2854 13.22403 0.002227 -0.002227 -0.00333 +P 7.2854 13.22403 10.27587 -0.002227 -0.00333 0.002227 +P 7.2854 10.27587 13.22403 -0.002227 0.002227 -0.00333 +P 10.27587 10.27587 4.33725 0.002227 0.002227 0.00333 +P 10.27587 4.33725 10.27587 0.002227 0.00333 0.002227 +P 4.33725 10.27587 10.27587 0.00333 0.002227 0.002227 +P 7.2854 7.2854 4.33725 -0.002227 -0.002227 0.00333 +P 7.2854 4.33725 7.2854 -0.002227 0.00333 -0.002227 +P 4.33725 7.2854 7.2854 0.00333 -0.002227 -0.002227 +P 13.17532 13.17532 10.2479 -0.003266 -0.003266 -0.004921 +P 13.17532 10.2479 13.17532 -0.003266 -0.004921 -0.003266 +P 10.2479 13.17532 13.17532 -0.004921 -0.003266 -0.003266 +P 13.17532 7.31338 4.38595 -0.003266 0.004921 0.003266 +P 13.17532 4.38595 7.31338 -0.003266 0.003266 0.004921 +P 7.31338 13.17532 4.38595 0.004921 -0.003266 0.003266 +P 4.38595 13.17532 7.31338 0.003266 -0.003266 0.004921 +P 7.31338 4.38595 13.17532 0.004921 0.003266 -0.003266 +P 4.38595 7.31338 13.17532 0.003266 0.004921 -0.003266 +P 10.2479 4.38595 4.38595 -0.004921 0.003266 0.003266 +P 4.38595 10.2479 4.38595 0.003266 -0.004921 0.003266 +P 4.38595 4.38595 10.2479 0.003266 0.003266 -0.004921 +P 16.10197 10.24608 10.24608 -0.003202 -0.000882 -0.000882 +P 10.24608 16.10197 10.24608 -0.000882 -0.003202 -0.000882 +P 10.24608 10.24608 16.10197 -0.000882 -0.000882 -0.003202 +P 16.10197 7.31519 7.31519 -0.003202 0.000882 0.000882 +P 13.17701 13.17701 4.38427 -0.003131 -0.003131 0.003131 +P 13.17701 4.38427 13.17701 -0.003131 0.003131 -0.003131 +P 7.31519 16.10197 7.31519 0.000882 -0.003202 0.000882 +P 7.31519 7.31519 16.10197 0.000882 0.000882 -0.003202 +P 4.38427 13.17701 13.17701 0.003131 -0.003131 -0.003131 +P 10.24608 7.31519 1.4593 -0.000882 0.000882 0.003202 +P 7.31519 10.24608 1.4593 0.000882 -0.000882 0.003202 +P 10.24608 1.4593 7.31519 -0.000882 0.003202 0.000882 +P 7.31519 1.4593 10.24608 0.000882 0.003202 -0.000882 +P 1.4593 10.24608 7.31519 0.003202 -0.000882 0.000882 +P 1.4593 7.31519 10.24608 0.003202 0.000882 -0.000882 +P 4.38427 4.38427 4.38427 0.003131 0.003131 0.003131 +P 16.10943 13.18366 7.31118 -0.001306 -0.000145 0.000162 +P 13.18366 16.10943 7.31118 -0.000145 -0.001306 0.000162 +P 16.10943 7.31118 13.18366 -0.001306 0.000162 -0.000145 +P 13.18366 7.31118 16.10943 -0.000145 0.000162 -0.001306 +P 7.31118 16.10943 13.18366 0.000162 -0.001306 -0.000145 +P 7.31118 13.18366 16.10943 0.000162 -0.000145 -0.001306 +P 16.10943 10.25009 4.37761 -0.001306 -0.000162 0.000145 +P 16.10943 4.37761 10.25009 -0.001306 0.000145 -0.000162 +P 10.25009 16.10943 4.37761 -0.000162 -0.001306 0.000145 +P 10.25009 4.37761 16.10943 -0.000162 0.000145 -0.001306 +P 4.37761 16.10943 10.25009 0.000145 -0.001306 -0.000162 +P 4.37761 10.25009 16.10943 0.000145 -0.000162 -0.001306 +P 13.18366 10.25009 1.45185 -0.000145 -0.000162 0.001306 +P 10.25009 13.18366 1.45185 -0.000162 -0.000145 0.001306 +P 13.18366 1.45185 10.25009 -0.000145 0.001306 -0.000162 +P 10.25009 1.45185 13.18366 -0.000162 0.001306 -0.000145 +P 1.45185 13.18366 10.25009 0.001306 -0.000145 -0.000162 +P 1.45185 10.25009 13.18366 0.001306 -0.000162 -0.000145 +P 7.31118 4.37761 1.45185 0.000162 0.000145 0.001306 +P 7.31118 1.45185 4.37761 0.000162 0.001306 0.000145 +P 4.37761 7.31118 1.45185 0.000145 0.000162 0.001306 +P 4.37761 1.45185 7.31118 0.000145 0.001306 0.000162 +P 1.45185 7.31118 4.37761 0.001306 0.000162 0.000145 +P 1.45185 4.37761 7.31118 0.001306 0.000145 0.000162 +P 16.09671 13.17384 13.17384 -0.001503 -0.001651 -0.001651 +P 13.17384 16.09671 13.17384 -0.001651 -0.001503 -0.001651 +P 13.17384 13.17384 16.09671 -0.001651 -0.001651 -0.001503 +P 16.09671 4.38743 4.38743 -0.001503 0.001651 0.001651 +P 4.38743 16.09671 4.38743 0.001651 -0.001503 0.001651 +P 4.38743 4.38743 16.09671 0.001651 0.001651 -0.001503 +P 13.17384 4.38743 1.46456 -0.001651 0.001651 0.001503 +P 13.17384 1.46456 4.38743 -0.001651 0.001503 0.001651 +P 4.38743 13.17384 1.46456 0.001651 -0.001651 0.001503 +P 1.46456 13.17384 4.38743 0.001503 -0.001651 0.001651 +P 4.38743 1.46456 13.17384 0.001651 0.001503 -0.001651 +P 1.46456 4.38743 13.17384 0.001503 0.001651 -0.001651 +P 16.10049 16.10049 10.24793 -0.000922 -0.000922 -0.000335 +P 16.10049 10.24793 16.10049 -0.000922 -0.000335 -0.000922 +P 10.24793 16.10049 16.10049 -0.000335 -0.000922 -0.000922 +P 16.10049 7.31334 1.46079 -0.000922 0.000335 0.000922 +P 16.10049 1.46079 7.31334 -0.000922 0.000922 0.000335 +P 7.31334 16.10049 1.46079 0.000335 -0.000922 0.000922 +P 1.46079 16.10049 7.31334 0.000922 -0.000922 0.000335 +P 7.31334 1.46079 16.10049 0.000335 0.000922 -0.000922 +P 1.46079 7.31334 16.10049 0.000922 0.000335 -0.000922 +P 10.24793 1.46079 1.46079 -0.000335 0.000922 0.000922 +P 1.46079 10.24793 1.46079 0.000922 -0.000335 0.000922 +P 1.46079 1.46079 10.24793 0.000922 0.000922 -0.000335 +P 16.10049 16.10049 4.3863 0.000205 0.000205 0.002234 +P 16.10049 4.3863 16.10049 0.000205 0.002234 0.000205 +P 16.10049 13.17497 1.46078 0.000205 -0.002234 -0.000205 +P 13.17497 16.10049 1.46078 -0.002234 0.000205 -0.000205 +P 4.3863 16.10049 16.10049 0.002234 0.000205 0.000205 +P 16.10049 1.46078 13.17497 0.000205 -0.000205 -0.002234 +P 13.17497 1.46078 16.10049 -0.002234 -0.000205 0.000205 +P 1.46078 16.10049 13.17497 -0.000205 0.000205 -0.002234 +P 1.46078 13.17497 16.10049 -0.000205 -0.002234 0.000205 +P 4.3863 1.46078 1.46078 0.002234 -0.000205 -0.000205 +P 1.46078 4.3863 1.46078 -0.000205 0.002234 -0.000205 +P 1.46078 1.46078 4.3863 -0.000205 -0.000205 0.002234 +P 16.09863 16.09863 16.09863 1.0e-5 1.0e-5 1.0e-5 +P 16.09863 1.46264 1.46264 1.0e-5 -1.0e-5 -1.0e-5 +P 1.46264 16.09863 1.46264 -1.0e-5 1.0e-5 -1.0e-5 +P 1.46264 1.46264 16.09863 -1.0e-5 -1.0e-5 1.0e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20128225 stress="-6.16318 -0.0 -0.0 -0.0 -6.16318 0.0 -0.0 0.0 -6.16318" pbc="T T T" +In 11.86388 8.78064 8.78064 0.000593 -0.0 -0.0 +In 8.78064 11.86388 8.78064 0.0 0.000593 -0.0 +In 8.78064 8.78064 11.86388 0.0 -0.0 0.000593 +In 8.78064 8.78064 5.6974 0.0 -0.0 -0.000593 +In 8.78064 5.6974 8.78064 0.0 -0.000593 -0.0 +In 5.6974 8.78064 8.78064 -0.000593 -0.0 -0.0 +In 11.69643 11.69643 11.69643 -0.001834 -0.001834 -0.001834 +In 11.71494 11.71494 5.84634 0.000423 0.000423 -0.000423 +In 11.71494 5.84634 11.71494 0.000423 -0.000423 0.000423 +In 5.84634 11.71494 11.71494 -0.000423 0.000423 0.000423 +In 11.69643 5.86484 5.86484 -0.001834 0.001834 0.001834 +In 5.86484 11.69643 5.86484 0.001834 -0.001834 0.001834 +In 5.86484 5.86484 11.69643 0.001834 0.001834 -0.001834 +In 5.84634 5.84634 5.84634 -0.000423 -0.000423 -0.000423 +In 14.65837 11.73352 8.78762 -0.000626 -0.000488 0.000263 +In 14.65837 8.78762 11.73352 -0.000626 0.000263 -0.000488 +In 11.73352 14.65837 8.78762 -0.000488 -0.000626 0.000263 +In 11.73352 8.78762 14.65837 -0.000488 0.000263 -0.000626 +In 8.78762 14.65837 11.73352 0.000263 -0.000626 -0.000488 +In 8.78762 11.73352 14.65837 0.000263 -0.000488 -0.000626 +In 14.65837 8.77366 5.82776 -0.000626 -0.000263 0.000488 +In 14.65837 5.82776 8.77366 -0.000626 0.000488 -0.000263 +In 8.77366 14.65837 5.82776 -0.000263 -0.000626 0.000488 +In 5.82776 14.65837 8.77366 0.000488 -0.000626 -0.000263 +In 8.77366 5.82776 14.65837 -0.000263 0.000488 -0.000626 +In 5.82776 8.77366 14.65837 0.000488 -0.000263 -0.000626 +In 11.73352 8.77366 2.90291 -0.000488 -0.000263 0.000626 +In 8.77366 11.73352 2.90291 -0.000263 -0.000488 0.000626 +In 11.73352 2.90291 8.77366 -0.000488 0.000626 -0.000263 +In 8.77366 2.90291 11.73352 -0.000263 0.000626 -0.000488 +In 2.90291 11.73352 8.77366 0.000626 -0.000488 -0.000263 +In 2.90291 8.77366 11.73352 0.000626 -0.000263 -0.000488 +In 8.78762 5.82776 2.90291 0.000263 0.000488 0.000626 +In 8.78762 2.90291 5.82776 0.000263 0.000626 0.000488 +In 5.82776 8.78762 2.90291 0.000488 0.000263 0.000626 +In 5.82776 2.90291 8.78762 0.000488 0.000626 0.000263 +In 2.90291 8.78762 5.82776 0.000626 0.000263 0.000488 +In 2.90291 5.82776 8.78762 0.000626 0.000488 0.000263 +In 14.63745 14.63745 11.70973 -0.000469 -0.000469 -0.001 +In 14.63745 11.70973 14.63745 -0.000469 -0.001 -0.000469 +In 11.70973 14.63745 14.63745 -0.001 -0.000469 -0.000469 +In -0.0 8.78064 8.78064 0.0 -0.0 -0.0 +In 14.63925 14.63925 5.84902 -0.000349 -0.000349 0.001508 +In 14.63925 5.84902 14.63925 -0.000349 0.001508 -0.000349 +In 8.78064 0.0 8.78064 0.0 -0.0 -0.0 +In 8.78064 8.78064 -0.0 0.0 -0.0 -0.0 +In 5.84902 14.63925 14.63925 0.001508 -0.000349 -0.000349 +In 14.63925 11.71225 2.92202 -0.000349 -0.001508 0.000349 +In 11.71225 14.63925 2.92202 -0.001508 -0.000349 0.000349 +In 14.63925 2.92202 11.71225 -0.000349 0.000349 -0.001508 +In 11.71225 2.92202 14.63925 -0.001508 0.000349 -0.000349 +In 2.92202 14.63925 11.71225 0.000349 -0.000349 -0.001508 +In 14.63745 5.85155 2.92383 -0.000469 0.001 0.000469 +In 2.92202 11.71225 14.63925 0.000349 -0.001508 -0.000349 +In 14.63745 2.92383 5.85155 -0.000469 0.000469 0.001 +In 5.85155 14.63745 2.92383 0.001 -0.000469 0.000469 +In 2.92383 14.63745 5.85155 0.000469 -0.000469 0.001 +In 5.85155 2.92383 14.63745 0.001 0.000469 -0.000469 +In 2.92383 5.85155 14.63745 0.000469 0.001 -0.000469 +In 11.70973 2.92383 2.92383 -0.001 0.000469 0.000469 +In 2.92383 11.70973 2.92383 0.000469 -0.001 0.000469 +In 2.92383 2.92383 11.70973 0.000469 0.000469 -0.001 +In 5.84902 2.92202 2.92202 0.001508 0.000349 0.000349 +In 2.92202 5.84902 2.92202 0.000349 0.001508 0.000349 +In 2.92202 2.92202 5.84902 0.000349 0.000349 0.001508 +In 17.55902 11.71201 11.71201 2.7e-5 -0.000266 -0.000266 +In 11.71201 17.55902 11.71201 -0.000266 2.7e-5 -0.000266 +In 11.71201 11.71201 17.55902 -0.000266 -0.000266 2.7e-5 +In 0.00226 11.71201 5.84927 -2.7e-5 -0.000266 0.000266 +In 0.00226 5.84927 11.71201 -2.7e-5 0.000266 -0.000266 +In 11.71201 0.00226 5.84927 -0.000266 -2.7e-5 0.000266 +In 11.71201 5.84927 0.00226 -0.000266 0.000266 -2.7e-5 +In 5.84927 0.00226 11.71201 0.000266 -2.7e-5 -0.000266 +In 17.55902 5.84927 5.84927 2.7e-5 0.000266 0.000266 +In 5.84927 11.71201 0.00226 0.000266 -0.000266 -2.7e-5 +In 5.84927 17.55902 5.84927 0.000266 2.7e-5 0.000266 +In 5.84927 5.84927 17.55902 0.000266 0.000266 2.7e-5 +In -0.0 14.64759 8.78064 0.0 -0.000277 -0.0 +In 14.64759 0.0 8.78064 -0.000277 -0.0 -0.0 +In -0.0 8.78064 14.64759 0.0 -0.0 -0.000277 +In 14.64759 8.78064 -0.0 -0.000277 -0.0 -0.0 +In 8.78064 0.0 14.64759 0.0 -0.0 -0.000277 +In 8.78064 14.64759 -0.0 0.0 -0.000277 -0.0 +In -0.0 8.78064 2.91368 0.0 -0.0 0.000277 +In -0.0 2.91368 8.78064 0.0 0.000277 -0.0 +In 8.78064 0.0 2.91368 0.0 -0.0 0.000277 +In 2.91368 0.0 8.78064 0.000277 -0.0 -0.0 +In 8.78064 2.91368 -0.0 0.0 0.000277 -0.0 +In 2.91368 8.78064 -0.0 0.000277 -0.0 -0.0 +In 17.56051 14.6363 14.6363 -0.000823 -0.001231 -0.001231 +In 14.6363 17.56051 14.6363 -0.001231 -0.000823 -0.001231 +In 14.6363 14.6363 17.56051 -0.001231 -0.001231 -0.000823 +In 0.00077 14.6363 2.92498 0.000823 -0.001231 0.001231 +In 14.6363 0.00077 2.92498 -0.001231 0.000823 0.001231 +In 0.00077 2.92498 14.6363 0.000823 0.001231 -0.001231 +In 14.6363 2.92498 0.00077 -0.001231 0.001231 0.000823 +In 2.92498 0.00077 14.6363 0.001231 0.000823 -0.001231 +In 2.92498 14.6363 0.00077 0.001231 -0.001231 0.000823 +In 17.56051 2.92498 2.92498 -0.000823 0.001231 0.001231 +In 2.92498 17.56051 2.92498 0.001231 -0.000823 0.001231 +In 2.92498 2.92498 17.56051 0.001231 0.001231 -0.000823 +In -0.0 0.0 11.70966 0.0 -0.0 -0.000707 +In -0.0 11.70966 -0.0 0.0 -0.000707 -0.0 +In 11.70966 0.0 -0.0 -0.000707 -0.0 -0.0 +In -0.0 0.0 5.85161 0.0 -0.0 0.000707 +In -0.0 5.85161 -0.0 0.0 0.000707 -0.0 +In 5.85161 0.0 -0.0 0.000707 -0.0 -0.0 +In -0.0 0.0 -0.0 0.0 -0.0 -0.0 +P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 +P 10.16793 10.16793 10.16793 0.001334 0.001334 0.001334 +P 10.16793 7.39335 7.39335 0.001334 -0.001334 -0.001334 +P 7.39335 10.16793 7.39335 -0.001334 0.001334 -0.001334 +P 7.39335 7.39335 10.16793 -0.001334 -0.001334 0.001334 +P 13.22353 10.2759 7.28538 -0.000305 0.001603 -0.001603 +P 13.22353 7.28538 10.2759 -0.000305 -0.001603 0.001603 +P 10.2759 13.22353 7.28538 0.001603 -0.000305 -0.001603 +P 10.2759 7.28538 13.22353 0.001603 -0.001603 -0.000305 +P 7.28538 13.22353 10.2759 -0.001603 -0.000305 0.001603 +P 7.28538 10.2759 13.22353 -0.001603 0.001603 -0.000305 +P 10.2759 10.2759 4.33775 0.001603 0.001603 0.000305 +P 10.2759 4.33775 10.2759 0.001603 0.000305 0.001603 +P 4.33775 10.2759 10.2759 0.000305 0.001603 0.001603 +P 7.28538 7.28538 4.33775 -0.001603 -0.001603 0.000305 +P 7.28538 4.33775 7.28538 -0.001603 0.000305 -0.001603 +P 4.33775 7.28538 7.28538 0.000305 -0.001603 -0.001603 +P 13.17499 13.17499 10.24753 -0.002384 -0.002384 -0.001003 +P 13.17499 10.24753 13.17499 -0.002384 -0.001003 -0.002384 +P 10.24753 13.17499 13.17499 -0.001003 -0.002384 -0.002384 +P 13.17499 7.31375 4.38628 -0.002384 0.001003 0.002384 +P 13.17499 4.38628 7.31375 -0.002384 0.002384 0.001003 +P 7.31375 13.17499 4.38628 0.001003 -0.002384 0.002384 +P 4.38628 13.17499 7.31375 0.002384 -0.002384 0.001003 +P 7.31375 4.38628 13.17499 0.001003 0.002384 -0.002384 +P 4.38628 7.31375 13.17499 0.002384 0.001003 -0.002384 +P 10.24753 4.38628 4.38628 -0.001003 0.002384 0.002384 +P 4.38628 10.24753 4.38628 0.002384 -0.001003 0.002384 +P 4.38628 4.38628 10.24753 0.002384 0.002384 -0.001003 +P 16.10172 10.24595 10.24595 -0.001187 0.000164 0.000164 +P 10.24595 16.10172 10.24595 0.000164 -0.001187 0.000164 +P 10.24595 10.24595 16.10172 0.000164 0.000164 -0.001187 +P 16.10172 7.31532 7.31532 -0.001187 -0.000164 -0.000164 +P 13.17679 13.17679 4.38448 -0.000927 -0.000927 0.000927 +P 13.17679 4.38448 13.17679 -0.000927 0.000927 -0.000927 +P 7.31532 16.10172 7.31532 -0.000164 -0.001187 -0.000164 +P 7.31532 7.31532 16.10172 -0.000164 -0.000164 -0.001187 +P 4.38448 13.17679 13.17679 0.000927 -0.000927 -0.000927 +P 10.24595 7.31532 1.45955 0.000164 -0.000164 0.001187 +P 7.31532 10.24595 1.45955 -0.000164 0.000164 0.001187 +P 10.24595 1.45955 7.31532 0.000164 0.001187 -0.000164 +P 7.31532 1.45955 10.24595 -0.000164 0.001187 0.000164 +P 1.45955 10.24595 7.31532 0.001187 0.000164 -0.000164 +P 1.45955 7.31532 10.24595 0.001187 -0.000164 0.000164 +P 4.38448 4.38448 4.38448 0.000927 0.000927 0.000927 +P 16.10923 13.18347 7.31125 0.000313 0.000393 0.000574 +P 13.18347 16.10923 7.31125 0.000393 0.000313 0.000574 +P 16.10923 7.31125 13.18347 0.000313 0.000574 0.000393 +P 13.18347 7.31125 16.10923 0.000393 0.000574 0.000313 +P 7.31125 16.10923 13.18347 0.000574 0.000313 0.000393 +P 7.31125 13.18347 16.10923 0.000574 0.000393 0.000313 +P 16.10923 10.25003 4.37781 0.000313 -0.000574 -0.000393 +P 16.10923 4.37781 10.25003 0.000313 -0.000393 -0.000574 +P 10.25003 16.10923 4.37781 -0.000574 0.000313 -0.000393 +P 10.25003 4.37781 16.10923 -0.000574 -0.000393 0.000313 +P 4.37781 16.10923 10.25003 -0.000393 0.000313 -0.000574 +P 4.37781 10.25003 16.10923 -0.000393 -0.000574 0.000313 +P 13.18347 10.25003 1.45205 0.000393 -0.000574 -0.000313 +P 10.25003 13.18347 1.45205 -0.000574 0.000393 -0.000313 +P 13.18347 1.45205 10.25003 0.000393 -0.000313 -0.000574 +P 10.25003 1.45205 13.18347 -0.000574 -0.000313 0.000393 +P 1.45205 13.18347 10.25003 -0.000313 0.000393 -0.000574 +P 1.45205 10.25003 13.18347 -0.000313 -0.000574 0.000393 +P 7.31125 4.37781 1.45205 0.000574 -0.000393 -0.000313 +P 7.31125 1.45205 4.37781 0.000574 -0.000313 -0.000393 +P 4.37781 7.31125 1.45205 -0.000393 0.000574 -0.000313 +P 4.37781 1.45205 7.31125 -0.000393 -0.000313 0.000574 +P 1.45205 7.31125 4.37781 -0.000313 0.000574 -0.000393 +P 1.45205 4.37781 7.31125 -0.000313 -0.000393 0.000574 +P 16.09654 13.17372 13.17372 -0.000939 -0.000939 -0.000939 +P 13.17372 16.09654 13.17372 -0.000939 -0.000939 -0.000939 +P 13.17372 13.17372 16.09654 -0.000939 -0.000939 -0.000939 +P 16.09654 4.38756 4.38756 -0.000939 0.000939 0.000939 +P 4.38756 16.09654 4.38756 0.000939 -0.000939 0.000939 +P 4.38756 4.38756 16.09654 0.000939 0.000939 -0.000939 +P 13.17372 4.38756 1.46474 -0.000939 0.000939 0.000939 +P 13.17372 1.46474 4.38756 -0.000939 0.000939 0.000939 +P 4.38756 13.17372 1.46474 0.000939 -0.000939 0.000939 +P 1.46474 13.17372 4.38756 0.000939 -0.000939 0.000939 +P 4.38756 1.46474 13.17372 0.000939 0.000939 -0.000939 +P 1.46474 4.38756 13.17372 0.000939 0.000939 -0.000939 +P 16.1004 16.1004 10.24803 0.000113 0.000113 -0.00091 +P 16.1004 10.24803 16.1004 0.000113 -0.00091 0.000113 +P 10.24803 16.1004 16.1004 -0.00091 0.000113 0.000113 +P 16.1004 7.31325 1.46087 0.000113 0.00091 -0.000113 +P 16.1004 1.46087 7.31325 0.000113 -0.000113 0.00091 +P 7.31325 16.1004 1.46087 0.00091 0.000113 -0.000113 +P 1.46087 16.1004 7.31325 -0.000113 0.000113 0.00091 +P 7.31325 1.46087 16.1004 0.00091 -0.000113 0.000113 +P 1.46087 7.31325 16.1004 -0.000113 0.00091 0.000113 +P 10.24803 1.46087 1.46087 -0.00091 -0.000113 -0.000113 +P 1.46087 10.24803 1.46087 -0.000113 -0.00091 -0.000113 +P 1.46087 1.46087 10.24803 -0.000113 -0.000113 -0.00091 +P 16.10046 16.10046 4.38633 -6.0e-6 -6.0e-6 0.001239 +P 16.10046 4.38633 16.10046 -6.0e-6 0.001239 -6.0e-6 +P 16.10046 13.17494 1.46082 -6.0e-6 -0.001239 6.0e-6 +P 13.17494 16.10046 1.46082 -0.001239 -6.0e-6 6.0e-6 +P 4.38633 16.10046 16.10046 0.001239 -6.0e-6 -6.0e-6 +P 16.10046 1.46082 13.17494 -6.0e-6 6.0e-6 -0.001239 +P 13.17494 1.46082 16.10046 -0.001239 6.0e-6 -6.0e-6 +P 1.46082 16.10046 13.17494 6.0e-6 -6.0e-6 -0.001239 +P 1.46082 13.17494 16.10046 6.0e-6 -0.001239 -6.0e-6 +P 4.38633 1.46082 1.46082 0.001239 6.0e-6 6.0e-6 +P 1.46082 4.38633 1.46082 6.0e-6 0.001239 6.0e-6 +P 1.46082 1.46082 4.38633 6.0e-6 6.0e-6 0.001239 +P 16.09865 16.09865 16.09865 -0.000149 -0.000149 -0.000149 +P 16.09865 1.46262 1.46262 -0.000149 0.000149 0.000149 +P 1.46262 16.09865 1.46262 0.000149 -0.000149 0.000149 +P 1.46262 1.46262 16.09865 0.000149 0.000149 -0.000149 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20128718 stress="-6.16255 -0.0 -0.0 -0.0 -6.16255 0.0 -0.0 0.0 -6.16255" pbc="T T T" +In 11.86388 8.78064 8.78064 -0.000374 0.0 -0.0 +In 8.78064 11.86388 8.78064 -0.0 -0.000374 -0.0 +In 8.78064 8.78064 11.86388 -0.0 0.0 -0.000374 +In 8.78064 8.78064 5.69739 -0.0 0.0 0.000374 +In 8.78064 5.69739 8.78064 -0.0 0.000374 -0.0 +In 5.69739 8.78064 8.78064 0.000374 0.0 -0.0 +In 11.696 11.696 11.696 0.000821 0.000821 0.000821 +In 11.7149 11.7149 5.84638 0.000617 0.000617 -0.000617 +In 11.7149 5.84638 11.7149 0.000617 -0.000617 0.000617 +In 5.84638 11.7149 11.7149 -0.000617 0.000617 0.000617 +In 11.696 5.86527 5.86527 0.000821 -0.000821 -0.000821 +In 5.86527 11.696 5.86527 -0.000821 0.000821 -0.000821 +In 5.86527 5.86527 11.696 -0.000821 -0.000821 0.000821 +In 5.84638 5.84638 5.84638 -0.000617 -0.000617 -0.000617 +In 14.65822 11.73338 8.78759 -0.000513 -0.000294 -0.000218 +In 14.65822 8.78759 11.73338 -0.000513 -0.000218 -0.000294 +In 11.73338 14.65822 8.78759 -0.000294 -0.000513 -0.000218 +In 11.73338 8.78759 14.65822 -0.000294 -0.000218 -0.000513 +In 8.78759 14.65822 11.73338 -0.000218 -0.000513 -0.000294 +In 8.78759 11.73338 14.65822 -0.000218 -0.000294 -0.000513 +In 14.65822 8.77368 5.8279 -0.000513 0.000218 0.000294 +In 14.65822 5.8279 8.77368 -0.000513 0.000294 0.000218 +In 8.77368 14.65822 5.8279 0.000218 -0.000513 0.000294 +In 5.8279 14.65822 8.77368 0.000294 -0.000513 0.000218 +In 8.77368 5.8279 14.65822 0.000218 0.000294 -0.000513 +In 5.8279 8.77368 14.65822 0.000294 0.000218 -0.000513 +In 11.73338 8.77368 2.90305 -0.000294 0.000218 0.000513 +In 8.77368 11.73338 2.90305 0.000218 -0.000294 0.000513 +In 11.73338 2.90305 8.77368 -0.000294 0.000513 0.000218 +In 8.77368 2.90305 11.73338 0.000218 0.000513 -0.000294 +In 2.90305 11.73338 8.77368 0.000513 -0.000294 0.000218 +In 2.90305 8.77368 11.73338 0.000513 0.000218 -0.000294 +In 8.78759 5.8279 2.90305 -0.000218 0.000294 0.000513 +In 8.78759 2.90305 5.8279 -0.000218 0.000513 0.000294 +In 5.8279 8.78759 2.90305 0.000294 -0.000218 0.000513 +In 5.8279 2.90305 8.78759 0.000294 0.000513 -0.000218 +In 2.90305 8.78759 5.8279 0.000513 -0.000218 0.000294 +In 2.90305 5.8279 8.78759 0.000513 0.000294 -0.000218 +In 14.63738 14.63738 11.70965 -0.001472 -0.001472 -0.001677 +In 14.63738 11.70965 14.63738 -0.001472 -0.001677 -0.001472 +In 11.70965 14.63738 14.63738 -0.001677 -0.001472 -0.001472 +In -0.0 8.78064 8.78064 -0.0 0.0 -0.0 +In 14.63927 14.63927 5.84913 -0.001148 -0.001148 0.000622 +In 14.63927 5.84913 14.63927 -0.001148 0.000622 -0.001148 +In 8.78064 0.0 8.78064 -0.0 0.0 -0.0 +In 8.78064 8.78064 -0.0 -0.0 0.0 -0.0 +In 5.84913 14.63927 14.63927 0.000622 -0.001148 -0.001148 +In 14.63927 11.71214 2.922 -0.001148 -0.000622 0.001148 +In 11.71214 14.63927 2.922 -0.000622 -0.001148 0.001148 +In 14.63927 2.922 11.71214 -0.001148 0.001148 -0.000622 +In 11.71214 2.922 14.63927 -0.000622 0.001148 -0.001148 +In 2.922 14.63927 11.71214 0.001148 -0.001148 -0.000622 +In 14.63738 5.85162 2.9239 -0.001472 0.001677 0.001472 +In 2.922 11.71214 14.63927 0.001148 -0.000622 -0.001148 +In 14.63738 2.9239 5.85162 -0.001472 0.001472 0.001677 +In 5.85162 14.63738 2.9239 0.001677 -0.001472 0.001472 +In 2.9239 14.63738 5.85162 0.001472 -0.001472 0.001677 +In 5.85162 2.9239 14.63738 0.001677 0.001472 -0.001472 +In 2.9239 5.85162 14.63738 0.001472 0.001677 -0.001472 +In 11.70965 2.9239 2.9239 -0.001677 0.001472 0.001472 +In 2.9239 11.70965 2.9239 0.001472 -0.001677 0.001472 +In 2.9239 2.9239 11.70965 0.001472 0.001472 -0.001677 +In 5.84913 2.922 2.922 0.000622 0.001148 0.001148 +In 2.922 5.84913 2.922 0.001148 0.000622 0.001148 +In 2.922 2.922 5.84913 0.001148 0.001148 0.000622 +In 17.55901 11.71201 11.71201 -9.6e-5 -0.000907 -0.000907 +In 11.71201 17.55901 11.71201 -0.000907 -9.6e-5 -0.000907 +In 11.71201 11.71201 17.55901 -0.000907 -0.000907 -9.6e-5 +In 0.00226 11.71201 5.84926 9.6e-5 -0.000907 0.000907 +In 0.00226 5.84926 11.71201 9.6e-5 0.000907 -0.000907 +In 11.71201 0.00226 5.84926 -0.000907 9.6e-5 0.000907 +In 11.71201 5.84926 0.00226 -0.000907 0.000907 9.6e-5 +In 5.84926 0.00226 11.71201 0.000907 9.6e-5 -0.000907 +In 17.55901 5.84926 5.84926 -9.6e-5 0.000907 0.000907 +In 5.84926 11.71201 0.00226 0.000907 -0.000907 9.6e-5 +In 5.84926 17.55901 5.84926 0.000907 -9.6e-5 0.000907 +In 5.84926 5.84926 17.55901 0.000907 0.000907 -9.6e-5 +In -0.0 14.64757 8.78064 -0.0 -0.00079 -0.0 +In 14.64757 0.0 8.78064 -0.00079 0.0 -0.0 +In -0.0 8.78064 14.64757 -0.0 0.0 -0.00079 +In 14.64757 8.78064 -0.0 -0.00079 0.0 -0.0 +In 8.78064 0.0 14.64757 -0.0 0.0 -0.00079 +In 8.78064 14.64757 -0.0 -0.0 -0.00079 -0.0 +In -0.0 8.78064 2.91371 -0.0 0.0 0.00079 +In -0.0 2.91371 8.78064 -0.0 0.00079 -0.0 +In 8.78064 0.0 2.91371 -0.0 0.0 0.00079 +In 2.91371 0.0 8.78064 0.00079 0.0 -0.0 +In 8.78064 2.91371 -0.0 -0.0 0.00079 -0.0 +In 2.91371 8.78064 -0.0 0.00079 0.0 -0.0 +In 17.56041 14.63628 14.63628 -0.000345 -0.001582 -0.001582 +In 14.63628 17.56041 14.63628 -0.001582 -0.000345 -0.001582 +In 14.63628 14.63628 17.56041 -0.001582 -0.001582 -0.000345 +In 0.00087 14.63628 2.925 0.000345 -0.001582 0.001582 +In 14.63628 0.00087 2.925 -0.001582 0.000345 0.001582 +In 0.00087 2.925 14.63628 0.000345 0.001582 -0.001582 +In 14.63628 2.925 0.00087 -0.001582 0.001582 0.000345 +In 2.925 0.00087 14.63628 0.001582 0.000345 -0.001582 +In 2.925 14.63628 0.00087 0.001582 -0.001582 0.000345 +In 17.56041 2.925 2.925 -0.000345 0.001582 0.001582 +In 2.925 17.56041 2.925 0.001582 -0.000345 0.001582 +In 2.925 2.925 17.56041 0.001582 0.001582 -0.000345 +In -0.0 0.0 11.70979 -0.0 0.0 -0.001882 +In -0.0 11.70979 -0.0 -0.0 -0.001882 -0.0 +In 11.70979 0.0 -0.0 -0.001882 0.0 -0.0 +In -0.0 0.0 5.85148 -0.0 0.0 0.001882 +In -0.0 5.85148 -0.0 -0.0 0.001882 -0.0 +In 5.85148 0.0 -0.0 0.001882 0.0 -0.0 +In -0.0 0.0 -0.0 -0.0 0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 +P 10.16794 10.16794 10.16794 0.000119 0.000119 0.000119 +P 10.16794 7.39334 7.39334 0.000119 -0.000119 -0.000119 +P 7.39334 10.16794 7.39334 -0.000119 0.000119 -0.000119 +P 7.39334 7.39334 10.16794 -0.000119 -0.000119 0.000119 +P 13.22323 10.27591 7.28536 0.001414 0.00123 -0.00123 +P 13.22323 7.28536 10.27591 0.001414 -0.00123 0.00123 +P 10.27591 13.22323 7.28536 0.00123 0.001414 -0.00123 +P 10.27591 7.28536 13.22323 0.00123 -0.00123 0.001414 +P 7.28536 13.22323 10.27591 -0.00123 0.001414 0.00123 +P 7.28536 10.27591 13.22323 -0.00123 0.00123 0.001414 +P 10.27591 10.27591 4.33804 0.00123 0.00123 -0.001414 +P 10.27591 4.33804 10.27591 0.00123 -0.001414 0.00123 +P 4.33804 10.27591 10.27591 -0.001414 0.00123 0.00123 +P 7.28536 7.28536 4.33804 -0.00123 -0.00123 -0.001414 +P 7.28536 4.33804 7.28536 -0.00123 -0.001414 -0.00123 +P 4.33804 7.28536 7.28536 -0.001414 -0.00123 -0.00123 +P 13.1748 13.1748 10.24731 -0.001897 -0.001897 0.001236 +P 13.1748 10.24731 13.1748 -0.001897 0.001236 -0.001897 +P 10.24731 13.1748 13.1748 0.001236 -0.001897 -0.001897 +P 13.1748 7.31397 4.38648 -0.001897 -0.001236 0.001897 +P 13.1748 4.38648 7.31397 -0.001897 0.001897 -0.001236 +P 7.31397 13.1748 4.38648 -0.001236 -0.001897 0.001897 +P 4.38648 13.1748 7.31397 0.001897 -0.001897 -0.001236 +P 7.31397 4.38648 13.1748 -0.001236 0.001897 -0.001897 +P 4.38648 7.31397 13.1748 0.001897 -0.001236 -0.001897 +P 10.24731 4.38648 4.38648 0.001236 0.001897 0.001897 +P 4.38648 10.24731 4.38648 0.001897 0.001236 0.001897 +P 4.38648 4.38648 10.24731 0.001897 0.001897 0.001236 +P 16.10157 10.24588 10.24588 -3.9e-5 0.000766 0.000766 +P 10.24588 16.10157 10.24588 0.000766 -3.9e-5 0.000766 +P 10.24588 10.24588 16.10157 0.000766 0.000766 -3.9e-5 +P 16.10157 7.3154 7.3154 -3.9e-5 -0.000766 -0.000766 +P 13.17667 13.17667 4.38461 0.000347 0.000347 -0.000347 +P 13.17667 4.38461 13.17667 0.000347 -0.000347 0.000347 +P 7.3154 16.10157 7.3154 -0.000766 -3.9e-5 -0.000766 +P 7.3154 7.3154 16.10157 -0.000766 -0.000766 -3.9e-5 +P 4.38461 13.17667 13.17667 -0.000347 0.000347 0.000347 +P 10.24588 7.3154 1.4597 0.000766 -0.000766 3.9e-5 +P 7.3154 10.24588 1.4597 -0.000766 0.000766 3.9e-5 +P 10.24588 1.4597 7.3154 0.000766 3.9e-5 -0.000766 +P 7.3154 1.4597 10.24588 -0.000766 3.9e-5 0.000766 +P 1.4597 10.24588 7.3154 3.9e-5 0.000766 -0.000766 +P 1.4597 7.3154 10.24588 3.9e-5 -0.000766 0.000766 +P 4.38461 4.38461 4.38461 -0.000347 -0.000347 -0.000347 +P 16.10911 13.18335 7.31128 0.001248 0.000712 0.000807 +P 13.18335 16.10911 7.31128 0.000712 0.001248 0.000807 +P 16.10911 7.31128 13.18335 0.001248 0.000807 0.000712 +P 13.18335 7.31128 16.10911 0.000712 0.000807 0.001248 +P 7.31128 16.10911 13.18335 0.000807 0.001248 0.000712 +P 7.31128 13.18335 16.10911 0.000807 0.000712 0.001248 +P 16.10911 10.24999 4.37792 0.001248 -0.000807 -0.000712 +P 16.10911 4.37792 10.24999 0.001248 -0.000712 -0.000807 +P 10.24999 16.10911 4.37792 -0.000807 0.001248 -0.000712 +P 10.24999 4.37792 16.10911 -0.000807 -0.000712 0.001248 +P 4.37792 16.10911 10.24999 -0.000712 0.001248 -0.000807 +P 4.37792 10.24999 16.10911 -0.000712 -0.000807 0.001248 +P 13.18335 10.24999 1.45216 0.000712 -0.000807 -0.001248 +P 10.24999 13.18335 1.45216 -0.000807 0.000712 -0.001248 +P 13.18335 1.45216 10.24999 0.000712 -0.001248 -0.000807 +P 10.24999 1.45216 13.18335 -0.000807 -0.001248 0.000712 +P 1.45216 13.18335 10.24999 -0.001248 0.000712 -0.000807 +P 1.45216 10.24999 13.18335 -0.001248 -0.000807 0.000712 +P 7.31128 4.37792 1.45216 0.000807 -0.000712 -0.001248 +P 7.31128 1.45216 4.37792 0.000807 -0.001248 -0.000712 +P 4.37792 7.31128 1.45216 -0.000712 0.000807 -0.001248 +P 4.37792 1.45216 7.31128 -0.000712 -0.001248 0.000807 +P 1.45216 7.31128 4.37792 -0.001248 0.000807 -0.000712 +P 1.45216 4.37792 7.31128 -0.001248 -0.000712 0.000807 +P 16.09643 13.17364 13.17364 -0.00062 -0.000534 -0.000534 +P 13.17364 16.09643 13.17364 -0.000534 -0.00062 -0.000534 +P 13.17364 13.17364 16.09643 -0.000534 -0.000534 -0.00062 +P 16.09643 4.38763 4.38763 -0.00062 0.000534 0.000534 +P 4.38763 16.09643 4.38763 0.000534 -0.00062 0.000534 +P 4.38763 4.38763 16.09643 0.000534 0.000534 -0.00062 +P 13.17364 4.38763 1.46484 -0.000534 0.000534 0.00062 +P 13.17364 1.46484 4.38763 -0.000534 0.00062 0.000534 +P 4.38763 13.17364 1.46484 0.000534 -0.000534 0.00062 +P 1.46484 13.17364 4.38763 0.00062 -0.000534 0.000534 +P 4.38763 1.46484 13.17364 0.000534 0.00062 -0.000534 +P 1.46484 4.38763 13.17364 0.00062 0.000534 -0.000534 +P 16.10035 16.10035 10.24808 0.000707 0.000707 -0.001234 +P 16.10035 10.24808 16.10035 0.000707 -0.001234 0.000707 +P 10.24808 16.10035 16.10035 -0.001234 0.000707 0.000707 +P 16.10035 7.31319 1.46093 0.000707 0.001234 -0.000707 +P 16.10035 1.46093 7.31319 0.000707 -0.000707 0.001234 +P 7.31319 16.10035 1.46093 0.001234 0.000707 -0.000707 +P 1.46093 16.10035 7.31319 -0.000707 0.000707 0.001234 +P 7.31319 1.46093 16.10035 0.001234 -0.000707 0.000707 +P 1.46093 7.31319 16.10035 -0.000707 0.001234 0.000707 +P 10.24808 1.46093 1.46093 -0.001234 -0.000707 -0.000707 +P 1.46093 10.24808 1.46093 -0.000707 -0.001234 -0.000707 +P 1.46093 1.46093 10.24808 -0.000707 -0.000707 -0.001234 +P 16.10044 16.10044 4.38635 -0.000126 -0.000126 0.000676 +P 16.10044 4.38635 16.10044 -0.000126 0.000676 -0.000126 +P 16.10044 13.17492 1.46084 -0.000126 -0.000676 0.000126 +P 13.17492 16.10044 1.46084 -0.000676 -0.000126 0.000126 +P 4.38635 16.10044 16.10044 0.000676 -0.000126 -0.000126 +P 16.10044 1.46084 13.17492 -0.000126 0.000126 -0.000676 +P 13.17492 1.46084 16.10044 -0.000676 0.000126 -0.000126 +P 1.46084 16.10044 13.17492 0.000126 -0.000126 -0.000676 +P 1.46084 13.17492 16.10044 0.000126 -0.000676 -0.000126 +P 4.38635 1.46084 1.46084 0.000676 0.000126 0.000126 +P 1.46084 4.38635 1.46084 0.000126 0.000676 0.000126 +P 1.46084 1.46084 4.38635 0.000126 0.000126 0.000676 +P 16.09867 16.09867 16.09867 -0.000248 -0.000248 -0.000248 +P 16.09867 1.46261 1.46261 -0.000248 0.000248 0.000248 +P 1.46261 16.09867 1.46261 0.000248 -0.000248 0.000248 +P 1.46261 1.46261 16.09867 0.000248 0.000248 -0.000248 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20132577 stress="-6.16661 -0.0 -0.0 -0.0 -6.16661 -0.0 -0.0 -0.0 -6.16661" pbc="T T T" +In 11.86385 8.78064 8.78064 0.000253 -0.0 0.0 +In 8.78064 11.86385 8.78064 0.0 0.000253 0.0 +In 8.78064 8.78064 11.86385 0.0 0.0 0.000253 +In 8.78064 8.78064 5.69742 0.0 0.0 -0.000253 +In 8.78064 5.69742 8.78064 0.0 -0.000253 0.0 +In 5.69742 8.78064 8.78064 -0.000253 0.0 0.0 +In 11.69584 11.69584 11.69584 0.000519 0.000519 0.000519 +In 11.71493 11.71493 5.84634 0.001017 0.001017 -0.001017 +In 11.71493 5.84634 11.71493 0.001017 -0.001017 0.001017 +In 5.84634 11.71493 11.71493 -0.001017 0.001017 0.001017 +In 11.69584 5.86544 5.86544 0.000519 -0.000519 -0.000519 +In 5.86544 11.69584 5.86544 -0.000519 0.000519 -0.000519 +In 5.86544 5.86544 11.69584 -0.000519 -0.000519 0.000519 +In 5.84634 5.84634 5.84634 -0.001017 -0.001017 -0.001017 +In 14.6581 11.73327 8.78756 -0.000316 0.000146 -0.000235 +In 14.6581 8.78756 11.73327 -0.000316 -0.000235 0.000146 +In 11.73327 14.6581 8.78756 0.000146 -0.000316 -0.000235 +In 11.73327 8.78756 14.6581 0.000146 -0.000235 -0.000316 +In 8.78756 14.6581 11.73327 -0.000235 -0.000316 0.000146 +In 8.78756 11.73327 14.6581 -0.000235 0.000146 -0.000316 +In 14.6581 8.77372 5.828 -0.000316 0.000235 -0.000146 +In 14.6581 5.828 8.77372 -0.000316 -0.000146 0.000235 +In 8.77372 14.6581 5.828 0.000235 -0.000316 -0.000146 +In 5.828 14.6581 8.77372 -0.000146 -0.000316 0.000235 +In 8.77372 5.828 14.6581 0.000235 -0.000146 -0.000316 +In 5.828 8.77372 14.6581 -0.000146 0.000235 -0.000316 +In 11.73327 8.77372 2.90318 0.000146 0.000235 0.000316 +In 8.77372 11.73327 2.90318 0.000235 0.000146 0.000316 +In 11.73327 2.90318 8.77372 0.000146 0.000316 0.000235 +In 8.77372 2.90318 11.73327 0.000235 0.000316 0.000146 +In 2.90318 11.73327 8.77372 0.000316 0.000146 0.000235 +In 2.90318 8.77372 11.73327 0.000316 0.000235 0.000146 +In 8.78756 5.828 2.90318 -0.000235 -0.000146 0.000316 +In 8.78756 2.90318 5.828 -0.000235 0.000316 -0.000146 +In 5.828 8.78756 2.90318 -0.000146 -0.000235 0.000316 +In 5.828 2.90318 8.78756 -0.000146 0.000316 -0.000235 +In 2.90318 8.78756 5.828 0.000316 -0.000235 -0.000146 +In 2.90318 5.828 8.78756 0.000316 -0.000146 -0.000235 +In 14.63721 14.63721 11.70946 -0.001225 -0.001225 -0.002276 +In 14.63721 11.70946 14.63721 -0.001225 -0.002276 -0.001225 +In 11.70946 14.63721 14.63721 -0.002276 -0.001225 -0.001225 +In -0.0 8.78064 8.78064 0.0 0.0 0.0 +In 14.63918 14.63918 5.84925 -0.000775 -0.000775 0.000716 +In 14.63918 5.84925 14.63918 -0.000775 0.000716 -0.000775 +In 8.78064 0.0 8.78064 0.0 -0.0 0.0 +In 8.78064 8.78064 -0.0 0.0 -0.0 0.0 +In 5.84925 14.63918 14.63918 0.000716 -0.000775 -0.000775 +In 14.63918 11.71203 2.92209 -0.000775 -0.000716 0.000775 +In 11.71203 14.63918 2.92209 -0.000716 -0.000775 0.000775 +In 14.63918 2.92209 11.71203 -0.000775 0.000775 -0.000716 +In 11.71203 2.92209 14.63918 -0.000716 0.000775 -0.000775 +In 2.92209 14.63918 11.71203 0.000775 -0.000775 -0.000716 +In 14.63721 5.85182 2.92407 -0.001225 0.002276 0.001225 +In 2.92209 11.71203 14.63918 0.000775 -0.000716 -0.000775 +In 14.63721 2.92407 5.85182 -0.001225 0.001225 0.002276 +In 5.85182 14.63721 2.92407 0.002276 -0.001225 0.001225 +In 2.92407 14.63721 5.85182 0.001225 -0.001225 0.002276 +In 5.85182 2.92407 14.63721 0.002276 0.001225 -0.001225 +In 2.92407 5.85182 14.63721 0.001225 0.002276 -0.001225 +In 11.70946 2.92407 2.92407 -0.002276 0.001225 0.001225 +In 2.92407 11.70946 2.92407 0.001225 -0.002276 0.001225 +In 2.92407 2.92407 11.70946 0.001225 0.001225 -0.002276 +In 5.84925 2.92209 2.92209 0.000716 0.000775 0.000775 +In 2.92209 5.84925 2.92209 0.000775 0.000716 0.000775 +In 2.92209 2.92209 5.84925 0.000775 0.000775 0.000716 +In 17.559 11.71193 11.71193 3.5e-5 -0.000713 -0.000713 +In 11.71193 17.559 11.71193 -0.000713 3.5e-5 -0.000713 +In 11.71193 11.71193 17.559 -0.000713 -0.000713 3.5e-5 +In 0.00228 11.71193 5.84934 -3.5e-5 -0.000713 0.000713 +In 0.00228 5.84934 11.71193 -3.5e-5 0.000713 -0.000713 +In 11.71193 0.00228 5.84934 -0.000713 -3.5e-5 0.000713 +In 11.71193 5.84934 0.00228 -0.000713 0.000713 -3.5e-5 +In 5.84934 0.00228 11.71193 0.000713 -3.5e-5 -0.000713 +In 17.559 5.84934 5.84934 3.5e-5 0.000713 0.000713 +In 5.84934 11.71193 0.00228 0.000713 -0.000713 -3.5e-5 +In 5.84934 17.559 5.84934 0.000713 3.5e-5 0.000713 +In 5.84934 5.84934 17.559 0.000713 0.000713 3.5e-5 +In -0.0 14.64748 8.78064 0.0 0.000232 0.0 +In 14.64748 0.0 8.78064 0.000232 -0.0 0.0 +In -0.0 8.78064 14.64748 0.0 0.0 0.000232 +In 14.64748 8.78064 -0.0 0.000232 -0.0 0.0 +In 8.78064 0.0 14.64748 0.0 -0.0 0.000232 +In 8.78064 14.64748 -0.0 0.0 0.000232 0.0 +In -0.0 8.78064 2.91379 0.0 -0.0 -0.000232 +In -0.0 2.91379 8.78064 0.0 -0.000232 0.0 +In 8.78064 0.0 2.91379 0.0 0.0 -0.000232 +In 2.91379 0.0 8.78064 -0.000232 0.0 0.0 +In 8.78064 2.91379 -0.0 0.0 -0.000232 0.0 +In 2.91379 8.78064 -0.0 -0.000232 0.0 0.0 +In 17.56032 14.63612 14.63612 -0.000136 -0.001353 -0.001353 +In 14.63612 17.56032 14.63612 -0.001353 -0.000136 -0.001353 +In 14.63612 14.63612 17.56032 -0.001353 -0.001353 -0.000136 +In 0.00095 14.63612 2.92515 0.000136 -0.001353 0.001353 +In 14.63612 0.00095 2.92515 -0.001353 0.000136 0.001353 +In 0.00095 2.92515 14.63612 0.000136 0.001353 -0.001353 +In 14.63612 2.92515 0.00095 -0.001353 0.001353 0.000136 +In 2.92515 0.00095 14.63612 0.001353 0.000136 -0.001353 +In 2.92515 14.63612 0.00095 0.001353 -0.001353 0.000136 +In 17.56032 2.92515 2.92515 -0.000136 0.001353 0.001353 +In 2.92515 17.56032 2.92515 0.001353 -0.000136 0.001353 +In 2.92515 2.92515 17.56032 0.001353 0.001353 -0.000136 +In -0.0 0.0 11.70969 0.0 0.0 -0.00152 +In -0.0 11.70969 -0.0 0.0 -0.00152 0.0 +In 11.70969 0.0 -0.0 -0.00152 -0.0 0.0 +In -0.0 0.0 5.85158 0.0 -0.0 0.00152 +In -0.0 5.85158 -0.0 0.0 0.00152 0.0 +In 5.85158 0.0 -0.0 0.00152 -0.0 0.0 +In -0.0 0.0 -0.0 0.0 0.0 0.0 +P 8.78064 8.78064 8.78064 0.0 0.0 0.0 +P 10.16796 10.16796 10.16796 -0.00034 -0.00034 -0.00034 +P 10.16796 7.39332 7.39332 -0.00034 0.00034 0.00034 +P 7.39332 10.16796 7.39332 0.00034 -0.00034 0.00034 +P 7.39332 7.39332 10.16796 0.00034 0.00034 -0.00034 +P 13.2232 10.27603 7.28524 0.000812 -2.6e-5 2.6e-5 +P 13.2232 7.28524 10.27603 0.000812 2.6e-5 -2.6e-5 +P 10.27603 13.2232 7.28524 -2.6e-5 0.000812 2.6e-5 +P 10.27603 7.28524 13.2232 -2.6e-5 2.6e-5 0.000812 +P 7.28524 13.2232 10.27603 2.6e-5 0.000812 -2.6e-5 +P 7.28524 10.27603 13.2232 2.6e-5 -2.6e-5 0.000812 +P 10.27603 10.27603 4.33808 -2.6e-5 -2.6e-5 -0.000812 +P 10.27603 4.33808 10.27603 -2.6e-5 -0.000812 -2.6e-5 +P 4.33808 10.27603 10.27603 -0.000812 -2.6e-5 -2.6e-5 +P 7.28524 7.28524 4.33808 2.6e-5 2.6e-5 -0.000812 +P 7.28524 4.33808 7.28524 2.6e-5 -0.000812 2.6e-5 +P 4.33808 7.28524 7.28524 -0.000812 2.6e-5 2.6e-5 +P 13.17452 13.17452 10.2473 -0.000759 -0.000759 0.000392 +P 13.17452 10.2473 13.17452 -0.000759 0.000392 -0.000759 +P 10.2473 13.17452 13.17452 0.000392 -0.000759 -0.000759 +P 13.17452 7.31398 4.38676 -0.000759 -0.000392 0.000759 +P 13.17452 4.38676 7.31398 -0.000759 0.000759 -0.000392 +P 7.31398 13.17452 4.38676 -0.000392 -0.000759 0.000759 +P 4.38676 13.17452 7.31398 0.000759 -0.000759 -0.000392 +P 7.31398 4.38676 13.17452 -0.000392 0.000759 -0.000759 +P 4.38676 7.31398 13.17452 0.000759 -0.000392 -0.000759 +P 10.2473 4.38676 4.38676 0.000392 0.000759 0.000759 +P 4.38676 10.2473 4.38676 0.000759 0.000392 0.000759 +P 4.38676 4.38676 10.2473 0.000759 0.000759 0.000392 +P 16.10148 10.2459 10.2459 0.000143 -5.5e-5 -5.5e-5 +P 10.2459 16.10148 10.2459 -5.5e-5 0.000143 -5.5e-5 +P 10.2459 10.2459 16.10148 -5.5e-5 -5.5e-5 0.000143 +P 16.10148 7.31537 7.31537 0.000143 5.5e-5 5.5e-5 +P 13.17663 13.17663 4.38465 0.000579 0.000579 -0.000579 +P 13.17663 4.38465 13.17663 0.000579 -0.000579 0.000579 +P 7.31537 16.10148 7.31537 5.5e-5 0.000143 5.5e-5 +P 7.31537 7.31537 16.10148 5.5e-5 5.5e-5 0.000143 +P 4.38465 13.17663 13.17663 -0.000579 0.000579 0.000579 +P 10.2459 7.31537 1.45979 -5.5e-5 5.5e-5 -0.000143 +P 7.31537 10.2459 1.45979 5.5e-5 -5.5e-5 -0.000143 +P 10.2459 1.45979 7.31537 -5.5e-5 -0.000143 5.5e-5 +P 7.31537 1.45979 10.2459 5.5e-5 -0.000143 -5.5e-5 +P 1.45979 10.2459 7.31537 -0.000143 -5.5e-5 5.5e-5 +P 1.45979 7.31537 10.2459 -0.000143 5.5e-5 -5.5e-5 +P 4.38465 4.38465 4.38465 -0.000579 -0.000579 -0.000579 +P 16.10916 13.18335 7.31138 0.000279 -0.000239 0.000396 +P 13.18335 16.10916 7.31138 -0.000239 0.000279 0.000396 +P 16.10916 7.31138 13.18335 0.000279 0.000396 -0.000239 +P 13.18335 7.31138 16.10916 -0.000239 0.000396 0.000279 +P 7.31138 16.10916 13.18335 0.000396 0.000279 -0.000239 +P 7.31138 13.18335 16.10916 0.000396 -0.000239 0.000279 +P 16.10916 10.2499 4.37792 0.000279 -0.000396 0.000239 +P 16.10916 4.37792 10.2499 0.000279 0.000239 -0.000396 +P 10.2499 16.10916 4.37792 -0.000396 0.000279 0.000239 +P 10.2499 4.37792 16.10916 -0.000396 0.000239 0.000279 +P 4.37792 16.10916 10.2499 0.000239 0.000279 -0.000396 +P 4.37792 10.2499 16.10916 0.000239 -0.000396 0.000279 +P 13.18335 10.2499 1.45211 -0.000239 -0.000396 -0.000279 +P 10.2499 13.18335 1.45211 -0.000396 -0.000239 -0.000279 +P 13.18335 1.45211 10.2499 -0.000239 -0.000279 -0.000396 +P 10.2499 1.45211 13.18335 -0.000396 -0.000279 -0.000239 +P 1.45211 13.18335 10.2499 -0.000279 -0.000239 -0.000396 +P 1.45211 10.2499 13.18335 -0.000279 -0.000396 -0.000239 +P 7.31138 4.37792 1.45211 0.000396 0.000239 -0.000279 +P 7.31138 1.45211 4.37792 0.000396 -0.000279 0.000239 +P 4.37792 7.31138 1.45211 0.000239 0.000396 -0.000279 +P 4.37792 1.45211 7.31138 0.000239 -0.000279 0.000396 +P 1.45211 7.31138 4.37792 -0.000279 0.000396 0.000239 +P 1.45211 4.37792 7.31138 -0.000279 0.000239 0.000396 +P 16.09632 13.17355 13.17355 -0.00075 -0.000901 -0.000901 +P 13.17355 16.09632 13.17355 -0.000901 -0.00075 -0.000901 +P 13.17355 13.17355 16.09632 -0.000901 -0.000901 -0.00075 +P 16.09632 4.38772 4.38772 -0.00075 0.000901 0.000901 +P 4.38772 16.09632 4.38772 0.000901 -0.00075 0.000901 +P 4.38772 4.38772 16.09632 0.000901 0.000901 -0.00075 +P 13.17355 4.38772 1.46496 -0.000901 0.000901 0.00075 +P 13.17355 1.46496 4.38772 -0.000901 0.00075 0.000901 +P 4.38772 13.17355 1.46496 0.000901 -0.000901 0.00075 +P 1.46496 13.17355 4.38772 0.00075 -0.000901 0.000901 +P 4.38772 1.46496 13.17355 0.000901 0.00075 -0.000901 +P 1.46496 4.38772 13.17355 0.00075 0.000901 -0.000901 +P 16.10038 16.10038 10.248 -0.000397 -0.000397 -0.000775 +P 16.10038 10.248 16.10038 -0.000397 -0.000775 -0.000397 +P 10.248 16.10038 16.10038 -0.000775 -0.000397 -0.000397 +P 16.10038 7.31327 1.46089 -0.000397 0.000775 0.000397 +P 16.10038 1.46089 7.31327 -0.000397 0.000397 0.000775 +P 7.31327 16.10038 1.46089 0.000775 -0.000397 0.000397 +P 1.46089 16.10038 7.31327 0.000397 -0.000397 0.000775 +P 7.31327 1.46089 16.10038 0.000775 0.000397 -0.000397 +P 1.46089 7.31327 16.10038 0.000397 0.000775 -0.000397 +P 10.248 1.46089 1.46089 -0.000775 0.000397 0.000397 +P 1.46089 10.248 1.46089 0.000397 -0.000775 0.000397 +P 1.46089 1.46089 10.248 0.000397 0.000397 -0.000775 +P 16.10041 16.10041 4.38642 -0.000408 -0.000408 0.000727 +P 16.10041 4.38642 16.10041 -0.000408 0.000727 -0.000408 +P 16.10041 13.17485 1.46086 -0.000408 -0.000727 0.000408 +P 13.17485 16.10041 1.46086 -0.000727 -0.000408 0.000408 +P 4.38642 16.10041 16.10041 0.000727 -0.000408 -0.000408 +P 16.10041 1.46086 13.17485 -0.000408 0.000408 -0.000727 +P 13.17485 1.46086 16.10041 -0.000727 0.000408 -0.000408 +P 1.46086 16.10041 13.17485 0.000408 -0.000408 -0.000727 +P 1.46086 13.17485 16.10041 0.000408 -0.000727 -0.000408 +P 4.38642 1.46086 1.46086 0.000727 0.000408 0.000408 +P 1.46086 4.38642 1.46086 0.000408 0.000727 0.000408 +P 1.46086 1.46086 4.38642 0.000408 0.000408 0.000727 +P 16.09865 16.09865 16.09865 -0.000716 -0.000716 -0.000716 +P 16.09865 1.46262 1.46262 -0.000716 0.000716 0.000716 +P 1.46262 16.09865 1.46262 0.000716 -0.000716 0.000716 +P 1.46262 1.46262 16.09865 0.000716 0.000716 -0.000716 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.2013196 stress="-6.16955 0.0 0.0 0.0 -6.16955 0.0 0.0 0.0 -6.16955" pbc="T T T" +In 11.8638 8.78064 8.78064 0.001483 -0.0 -0.0 +In 8.78064 11.8638 8.78064 -0.0 0.001483 -0.0 +In 8.78064 8.78064 11.8638 -0.0 -0.0 0.001483 +In 8.78064 8.78064 5.69747 -0.0 -0.0 -0.001483 +In 8.78064 5.69747 8.78064 -0.0 -0.001483 -0.0 +In 5.69747 8.78064 8.78064 -0.001483 -0.0 -0.0 +In 11.69556 11.69556 11.69556 0.0009 0.0009 0.0009 +In 11.71499 11.71499 5.84628 0.001128 0.001128 -0.001128 +In 11.71499 5.84628 11.71499 0.001128 -0.001128 0.001128 +In 5.84628 11.71499 11.71499 -0.001128 0.001128 0.001128 +In 11.69556 5.86571 5.86571 0.0009 -0.0009 -0.0009 +In 5.86571 11.69556 5.86571 -0.0009 0.0009 -0.0009 +In 5.86571 5.86571 11.69556 -0.0009 -0.0009 0.0009 +In 5.84628 5.84628 5.84628 -0.001128 -0.001128 -0.001128 +In 14.65788 11.73309 8.7875 0.00172 0.002168 9.9e-5 +In 14.65788 8.7875 11.73309 0.00172 9.9e-5 0.002168 +In 11.73309 14.65788 8.7875 0.002168 0.00172 9.9e-5 +In 11.73309 8.7875 14.65788 0.002168 9.9e-5 0.00172 +In 8.7875 14.65788 11.73309 9.9e-5 0.00172 0.002168 +In 8.7875 11.73309 14.65788 9.9e-5 0.002168 0.00172 +In 14.65788 8.77378 5.82818 0.00172 -9.9e-5 -0.002168 +In 14.65788 5.82818 8.77378 0.00172 -0.002168 -9.9e-5 +In 8.77378 14.65788 5.82818 -9.9e-5 0.00172 -0.002168 +In 5.82818 14.65788 8.77378 -0.002168 0.00172 -9.9e-5 +In 8.77378 5.82818 14.65788 -9.9e-5 -0.002168 0.00172 +In 5.82818 8.77378 14.65788 -0.002168 -9.9e-5 0.00172 +In 11.73309 8.77378 2.90339 0.002168 -9.9e-5 -0.00172 +In 8.77378 11.73309 2.90339 -9.9e-5 0.002168 -0.00172 +In 11.73309 2.90339 8.77378 0.002168 -0.00172 -9.9e-5 +In 8.77378 2.90339 11.73309 -9.9e-5 -0.00172 0.002168 +In 2.90339 11.73309 8.77378 -0.00172 0.002168 -9.9e-5 +In 2.90339 8.77378 11.73309 -0.00172 -9.9e-5 0.002168 +In 8.7875 5.82818 2.90339 9.9e-5 -0.002168 -0.00172 +In 8.7875 2.90339 5.82818 9.9e-5 -0.00172 -0.002168 +In 5.82818 8.7875 2.90339 -0.002168 9.9e-5 -0.00172 +In 5.82818 2.90339 8.7875 -0.002168 -0.00172 9.9e-5 +In 2.90339 8.7875 5.82818 -0.00172 9.9e-5 -0.002168 +In 2.90339 5.82818 8.7875 -0.00172 -0.002168 9.9e-5 +In 14.63692 14.63692 11.70913 0.000521 0.000521 -0.001787 +In 14.63692 11.70913 14.63692 0.000521 -0.001787 0.000521 +In 11.70913 14.63692 14.63692 -0.001787 0.000521 0.000521 +In -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 +In 14.63903 14.63903 5.84944 0.000955 0.000955 -0.000353 +In 14.63903 5.84944 14.63903 0.000955 -0.000353 0.000955 +In 8.78064 0.0 8.78064 -0.0 -0.0 -0.0 +In 8.78064 8.78064 -0.0 -0.0 -0.0 -0.0 +In 5.84944 14.63903 14.63903 -0.000353 0.000955 0.000955 +In 14.63903 11.71183 2.92225 0.000955 0.000353 -0.000955 +In 11.71183 14.63903 2.92225 0.000353 0.000955 -0.000955 +In 14.63903 2.92225 11.71183 0.000955 -0.000955 0.000353 +In 11.71183 2.92225 14.63903 0.000353 -0.000955 0.000955 +In 2.92225 14.63903 11.71183 -0.000955 0.000955 0.000353 +In 14.63692 5.85214 2.92436 0.000521 0.001787 -0.000521 +In 2.92225 11.71183 14.63903 -0.000955 0.000353 0.000955 +In 14.63692 2.92436 5.85214 0.000521 -0.000521 0.001787 +In 5.85214 14.63692 2.92436 0.001787 0.000521 -0.000521 +In 2.92436 14.63692 5.85214 -0.000521 0.000521 0.001787 +In 5.85214 2.92436 14.63692 0.001787 -0.000521 0.000521 +In 2.92436 5.85214 14.63692 -0.000521 0.001787 0.000521 +In 11.70913 2.92436 2.92436 -0.001787 -0.000521 -0.000521 +In 2.92436 11.70913 2.92436 -0.000521 -0.001787 -0.000521 +In 2.92436 2.92436 11.70913 -0.000521 -0.000521 -0.001787 +In 5.84944 2.92225 2.92225 -0.000353 -0.000955 -0.000955 +In 2.92225 5.84944 2.92225 -0.000955 -0.000353 -0.000955 +In 2.92225 2.92225 5.84944 -0.000955 -0.000955 -0.000353 +In 17.55898 11.7118 11.7118 0.000393 0.000568 0.000568 +In 11.7118 17.55898 11.7118 0.000568 0.000393 0.000568 +In 11.7118 11.7118 17.55898 0.000568 0.000568 0.000393 +In 0.0023 11.7118 5.84948 -0.000393 0.000568 -0.000568 +In 0.0023 5.84948 11.7118 -0.000393 -0.000568 0.000568 +In 11.7118 0.0023 5.84948 0.000568 -0.000393 -0.000568 +In 11.7118 5.84948 0.0023 0.000568 -0.000568 -0.000393 +In 5.84948 0.0023 11.7118 -0.000568 -0.000393 0.000568 +In 17.55898 5.84948 5.84948 0.000393 -0.000568 -0.000568 +In 5.84948 11.7118 0.0023 -0.000568 0.000568 -0.000393 +In 5.84948 17.55898 5.84948 -0.000568 0.000393 -0.000568 +In 5.84948 5.84948 17.55898 -0.000568 -0.000568 0.000393 +In -0.0 14.64734 8.78064 -0.0 0.002277 -0.0 +In 14.64734 0.0 8.78064 0.002277 -0.0 -0.0 +In -0.0 8.78064 14.64734 -0.0 -0.0 0.002277 +In 14.64734 8.78064 -0.0 0.002277 -0.0 -0.0 +In 8.78064 0.0 14.64734 -0.0 -0.0 0.002277 +In 8.78064 14.64734 -0.0 -0.0 0.002277 -0.0 +In -0.0 8.78064 2.91394 -0.0 -0.0 -0.002277 +In -0.0 2.91394 8.78064 -0.0 -0.002277 -0.0 +In 8.78064 0.0 2.91394 -0.0 -0.0 -0.002277 +In 2.91394 0.0 8.78064 -0.002277 -0.0 -0.0 +In 8.78064 2.91394 -0.0 -0.0 -0.002277 -0.0 +In 2.91394 8.78064 -0.0 -0.002277 -0.0 -0.0 +In 17.56018 14.63587 14.63587 0.001016 0.000886 0.000886 +In 14.63587 17.56018 14.63587 0.000886 0.001016 0.000886 +In 14.63587 14.63587 17.56018 0.000886 0.000886 0.001016 +In 0.00109 14.63587 2.92541 -0.001016 0.000886 -0.000886 +In 14.63587 0.00109 2.92541 0.000886 -0.001016 -0.000886 +In 0.00109 2.92541 14.63587 -0.001016 -0.000886 0.000886 +In 14.63587 2.92541 0.00109 0.000886 -0.000886 -0.001016 +In 2.92541 0.00109 14.63587 -0.000886 -0.001016 0.000886 +In 2.92541 14.63587 0.00109 -0.000886 0.000886 -0.001016 +In 17.56018 2.92541 2.92541 0.001016 -0.000886 -0.000886 +In 2.92541 17.56018 2.92541 -0.000886 0.001016 -0.000886 +In 2.92541 2.92541 17.56018 -0.000886 -0.000886 0.001016 +In -0.0 0.0 11.70953 -0.0 -0.0 0.000154 +In -0.0 11.70953 -0.0 -0.0 0.000154 -0.0 +In 11.70953 0.0 -0.0 0.000154 -0.0 -0.0 +In -0.0 0.0 5.85175 -0.0 -0.0 -0.000154 +In -0.0 5.85175 -0.0 -0.0 -0.000154 -0.0 +In 5.85175 0.0 -0.0 -0.000154 -0.0 -0.0 +In -0.0 0.0 -0.0 -0.0 -0.0 -0.0 +P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 +P 10.16798 10.16798 10.16798 -0.001138 -0.001138 -0.001138 +P 10.16798 7.39329 7.39329 -0.001138 0.001138 0.001138 +P 7.39329 10.16798 7.39329 0.001138 -0.001138 0.001138 +P 7.39329 7.39329 10.16798 0.001138 0.001138 -0.001138 +P 13.22314 10.27623 7.28504 -0.000255 -0.002131 0.002131 +P 13.22314 7.28504 10.27623 -0.000255 0.002131 -0.002131 +P 10.27623 13.22314 7.28504 -0.002131 -0.000255 0.002131 +P 10.27623 7.28504 13.22314 -0.002131 0.002131 -0.000255 +P 7.28504 13.22314 10.27623 0.002131 -0.000255 -0.002131 +P 7.28504 10.27623 13.22314 0.002131 -0.002131 -0.000255 +P 10.27623 10.27623 4.33814 -0.002131 -0.002131 0.000255 +P 10.27623 4.33814 10.27623 -0.002131 0.000255 -0.002131 +P 4.33814 10.27623 10.27623 0.000255 -0.002131 -0.002131 +P 7.28504 7.28504 4.33814 0.002131 0.002131 0.000255 +P 7.28504 4.33814 7.28504 0.002131 0.000255 0.002131 +P 4.33814 7.28504 7.28504 0.000255 0.002131 0.002131 +P 13.17405 13.17405 10.24728 0.001108 0.001108 -0.001034 +P 13.17405 10.24728 13.17405 0.001108 -0.001034 0.001108 +P 10.24728 13.17405 13.17405 -0.001034 0.001108 0.001108 +P 13.17405 7.31399 4.38723 0.001108 0.001034 -0.001108 +P 13.17405 4.38723 7.31399 0.001108 -0.001108 0.001034 +P 7.31399 13.17405 4.38723 0.001034 0.001108 -0.001108 +P 4.38723 13.17405 7.31399 -0.001108 0.001108 0.001034 +P 7.31399 4.38723 13.17405 0.001034 -0.001108 0.001108 +P 4.38723 7.31399 13.17405 -0.001108 0.001034 0.001108 +P 10.24728 4.38723 4.38723 -0.001034 -0.001108 -0.001108 +P 4.38723 10.24728 4.38723 -0.001108 -0.001034 -0.001108 +P 4.38723 4.38723 10.24728 -0.001108 -0.001108 -0.001034 +P 16.10134 10.24595 10.24595 0.000403 -0.001426 -0.001426 +P 10.24595 16.10134 10.24595 -0.001426 0.000403 -0.001426 +P 10.24595 10.24595 16.10134 -0.001426 -0.001426 0.000403 +P 16.10134 7.31533 7.31533 0.000403 0.001426 0.001426 +P 13.17656 13.17656 4.38471 0.001004 0.001004 -0.001004 +P 13.17656 4.38471 13.17656 0.001004 -0.001004 0.001004 +P 7.31533 16.10134 7.31533 0.001426 0.000403 0.001426 +P 7.31533 7.31533 16.10134 0.001426 0.001426 0.000403 +P 4.38471 13.17656 13.17656 -0.001004 0.001004 0.001004 +P 10.24595 7.31533 1.45993 -0.001426 0.001426 -0.000403 +P 7.31533 10.24595 1.45993 0.001426 -0.001426 -0.000403 +P 10.24595 1.45993 7.31533 -0.001426 -0.000403 0.001426 +P 7.31533 1.45993 10.24595 0.001426 -0.000403 -0.001426 +P 1.45993 10.24595 7.31533 -0.000403 -0.001426 0.001426 +P 1.45993 7.31533 10.24595 -0.000403 0.001426 -0.001426 +P 4.38471 4.38471 4.38471 -0.001004 -0.001004 -0.001004 +P 16.10924 13.18335 7.31154 -0.001363 -0.001901 -0.000261 +P 13.18335 16.10924 7.31154 -0.001901 -0.001363 -0.000261 +P 16.10924 7.31154 13.18335 -0.001363 -0.000261 -0.001901 +P 13.18335 7.31154 16.10924 -0.001901 -0.000261 -0.001363 +P 7.31154 16.10924 13.18335 -0.000261 -0.001363 -0.001901 +P 7.31154 13.18335 16.10924 -0.000261 -0.001901 -0.001363 +P 16.10924 10.24974 4.37792 -0.001363 0.000261 0.001901 +P 16.10924 4.37792 10.24974 -0.001363 0.001901 0.000261 +P 10.24974 16.10924 4.37792 0.000261 -0.001363 0.001901 +P 10.24974 4.37792 16.10924 0.000261 0.001901 -0.001363 +P 4.37792 16.10924 10.24974 0.001901 -0.001363 0.000261 +P 4.37792 10.24974 16.10924 0.001901 0.000261 -0.001363 +P 13.18335 10.24974 1.45203 -0.001901 0.000261 0.001363 +P 10.24974 13.18335 1.45203 0.000261 -0.001901 0.001363 +P 13.18335 1.45203 10.24974 -0.001901 0.001363 0.000261 +P 10.24974 1.45203 13.18335 0.000261 0.001363 -0.001901 +P 1.45203 13.18335 10.24974 0.001363 -0.001901 0.000261 +P 1.45203 10.24974 13.18335 0.001363 0.000261 -0.001901 +P 7.31154 4.37792 1.45203 -0.000261 0.001901 0.001363 +P 7.31154 1.45203 4.37792 -0.000261 0.001363 0.001901 +P 4.37792 7.31154 1.45203 0.001901 -0.000261 0.001363 +P 4.37792 1.45203 7.31154 0.001901 0.001363 -0.000261 +P 1.45203 7.31154 4.37792 0.001363 -0.000261 0.001901 +P 1.45203 4.37792 7.31154 0.001363 0.001901 -0.000261 +P 16.09613 13.1734 13.1734 -0.001032 -0.001601 -0.001601 +P 13.1734 16.09613 13.1734 -0.001601 -0.001032 -0.001601 +P 13.1734 13.1734 16.09613 -0.001601 -0.001601 -0.001032 +P 16.09613 4.38788 4.38788 -0.001032 0.001601 0.001601 +P 4.38788 16.09613 4.38788 0.001601 -0.001032 0.001601 +P 4.38788 4.38788 16.09613 0.001601 0.001601 -0.001032 +P 13.1734 4.38788 1.46515 -0.001601 0.001601 0.001032 +P 13.1734 1.46515 4.38788 -0.001601 0.001032 0.001601 +P 4.38788 13.1734 1.46515 0.001601 -0.001601 0.001032 +P 1.46515 13.1734 4.38788 0.001032 -0.001601 0.001601 +P 4.38788 1.46515 13.1734 0.001601 0.001032 -0.001601 +P 1.46515 4.38788 13.1734 0.001032 0.001601 -0.001601 +P 16.10044 16.10044 10.24786 -0.002252 -0.002252 -5.0e-5 +P 16.10044 10.24786 16.10044 -0.002252 -5.0e-5 -0.002252 +P 10.24786 16.10044 16.10044 -5.0e-5 -0.002252 -0.002252 +P 16.10044 7.31341 1.46083 -0.002252 5.0e-5 0.002252 +P 16.10044 1.46083 7.31341 -0.002252 0.002252 5.0e-5 +P 7.31341 16.10044 1.46083 5.0e-5 -0.002252 0.002252 +P 1.46083 16.10044 7.31341 0.002252 -0.002252 5.0e-5 +P 7.31341 1.46083 16.10044 5.0e-5 0.002252 -0.002252 +P 1.46083 7.31341 16.10044 0.002252 5.0e-5 -0.002252 +P 10.24786 1.46083 1.46083 -5.0e-5 0.002252 0.002252 +P 1.46083 10.24786 1.46083 0.002252 -5.0e-5 0.002252 +P 1.46083 1.46083 10.24786 0.002252 0.002252 -5.0e-5 +P 16.10037 16.10037 4.38654 -0.000868 -0.000868 0.000843 +P 16.10037 4.38654 16.10037 -0.000868 0.000843 -0.000868 +P 16.10037 13.17473 1.4609 -0.000868 -0.000843 0.000868 +P 13.17473 16.10037 1.4609 -0.000843 -0.000868 0.000868 +P 4.38654 16.10037 16.10037 0.000843 -0.000868 -0.000868 +P 16.10037 1.4609 13.17473 -0.000868 0.000868 -0.000843 +P 13.17473 1.4609 16.10037 -0.000843 0.000868 -0.000868 +P 1.4609 16.10037 13.17473 0.000868 -0.000868 -0.000843 +P 1.4609 13.17473 16.10037 0.000868 -0.000843 -0.000868 +P 4.38654 1.4609 1.4609 0.000843 0.000868 0.000868 +P 1.4609 4.38654 1.4609 0.000868 0.000843 0.000868 +P 1.4609 1.4609 4.38654 0.000868 0.000868 0.000843 +P 16.09863 16.09863 16.09863 -0.001503 -0.001503 -0.001503 +P 16.09863 1.46265 1.46265 -0.001503 0.001503 0.001503 +P 1.46265 16.09863 1.46265 0.001503 -0.001503 0.001503 +P 1.46265 1.46265 16.09863 0.001503 0.001503 -0.001503 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35080251 stress="-6.89579 0.41452 0.04077 0.41452 -6.89579 -0.04076 0.04077 -0.04076 -4.90522" pbc="T T T" +In 8.82395 8.73732 7.9769 -0.045033 0.045033 -0.169565 +In 11.67819 11.6725 8.78279 0.010333 0.021415 -0.038624 +In 11.82661 8.81762 11.86601 -0.019191 -0.051431 -0.00348 +In 8.76301 11.75831 11.80551 -0.031291 0.045024 0.02703 +In 11.83191 8.8176 5.66841 -0.00451 0.023685 -0.000865 +In 11.55472 6.00655 8.86066 0.039743 -0.039743 -0.038697 +In 8.80096 11.78853 5.74672 0.010977 -0.013073 0.002799 +In 8.74365 5.73467 11.86601 0.051431 0.019191 -0.00348 +In 5.85893 11.70235 8.82927 -0.009335 0.009335 -0.018951 +In 5.80297 8.79827 11.80551 -0.045024 0.031291 0.02703 +In 8.74367 5.72936 5.66841 -0.023685 0.00451 -0.000865 +In 5.77275 8.76032 5.74672 0.013073 -0.010977 0.002799 +In 5.88878 5.88309 8.78279 -0.021415 -0.010333 -0.038624 +In 14.63222 8.7837 8.7797 0.006132 0.007961 -0.003752 +In 8.77976 14.63373 8.7814 -0.000269 0.001558 0.001225 +In 8.79348 8.76779 14.66071 -0.005752 0.005752 0.010557 +In 8.78044 8.78084 2.89154 -0.001297 0.001297 0.004315 +In 8.77757 2.92906 8.7797 -0.007961 -0.006132 -0.003752 +In 2.92755 8.78151 8.7814 -0.001558 0.000269 0.001225 +In 14.6443 11.72668 11.71016 0.008087 -0.003285 -0.001396 +In 11.70976 14.63369 11.70712 -0.005206 0.009704 0.000115 +In 11.71442 11.73558 14.67338 -0.004078 0.001032 0.00784 +In 14.63045 11.71465 5.8598 0.002437 0.000825 -0.007462 +In 11.71 14.63747 5.86207 0.001189 0.000444 -0.005685 +In 14.62279 5.8573 11.70318 0.001598 -0.001369 0.011236 +In 11.71185 5.84942 14.67429 0.009725 -0.009725 0.00644 +In 5.84375 14.63937 11.71153 0.003403 -0.003376 0.002926 +In 5.84365 11.71762 14.65955 -0.009028 0.009028 -0.000165 +In 14.60667 5.84054 5.88835 0.001636 -0.002407 -0.001119 +In 11.72412 11.73962 2.88988 0.001102 -0.003531 0.005224 +In 11.70397 2.93848 11.70318 0.001369 -0.001598 0.011236 +In 5.84812 14.64084 5.86548 -0.000381 -0.003035 -0.000288 +In 5.82569 5.84685 14.67338 -0.001032 0.004078 0.00784 +In 2.9219 11.71753 11.71153 0.003376 -0.003403 0.002926 +In 11.71926 5.84201 2.89519 -0.003628 0.003628 -0.000233 +In 11.72073 2.9546 5.88835 0.002407 -0.001636 -0.001119 +In 5.84288 11.7184 2.90402 0.002445 -0.002445 0.001446 +In 2.92043 11.71315 5.86548 0.003035 0.000381 -0.000288 +In 5.83459 2.91697 11.71016 0.003285 -0.008087 -0.001396 +In 2.92758 5.85151 11.70712 -0.009704 0.005206 0.000115 +In 5.82166 5.83716 2.88988 0.003531 -0.001102 0.005224 +In 5.84663 2.93082 5.8598 -0.000825 -0.002437 -0.007462 +In 2.9238 5.85127 5.86207 -0.000444 -0.001189 -0.005685 +In 14.62633 14.6343 8.79249 0.008502 0.006051 -0.019415 +In 14.68881 8.77506 14.68988 0.004236 -0.017316 0.004849 +In 8.77614 14.66156 14.65739 -0.014804 0.003431 0.002412 +In 14.69436 8.79121 2.87667 0.000136 0.014998 -0.00187 +In 14.59415 2.96712 8.76814 0.000483 -0.000483 -0.003933 +In 8.78588 14.66872 2.90562 0.008616 -0.002685 0.000848 +In 8.78621 2.87247 14.68988 0.017316 -0.004236 0.004849 +In 2.92668 14.6346 8.77959 0.001673 -0.001673 -0.003713 +In 2.89971 8.78513 14.65739 -0.003431 0.014804 0.002412 +In 8.77006 2.86692 2.87667 -0.014998 -0.000136 -0.00187 +In 2.89255 8.7754 2.90562 0.002685 -0.008616 0.000848 +In 2.92698 2.93495 8.79249 -0.006051 -0.008502 -0.019415 +In 17.55784 11.71184 8.78532 0.002762 -0.001005 -0.003279 +In 17.55754 8.78434 11.70818 0.00163 -0.000469 -0.001297 +In 11.70157 0.00597 8.78674 0.001247 -0.002738 -0.001271 +In 8.77694 0.00374 11.70818 0.000469 -0.00163 -0.001297 +In 11.7237 8.78616 0.00101 -0.005293 -0.001822 0.003323 +In 8.77886 11.72253 17.55936 -0.000488 -0.00337 0.002544 +In 17.55623 8.78183 5.85775 0.002782 0.003148 0.001932 +In 17.55531 5.85971 8.78674 0.002738 -0.001247 -0.001271 +In 8.77944 0.00505 5.85775 -0.003148 -0.002782 0.001932 +In 5.84944 0.00343 8.78532 0.001005 -0.002762 -0.003279 +In 8.77511 5.83758 0.00101 0.001822 0.005293 0.003323 +In 5.83875 8.78242 17.55936 0.00337 0.000488 0.002544 +In 14.63913 14.64799 14.63188 0.00071 -0.000239 0.003712 +In 14.63907 14.64635 2.9376 -0.001209 -0.002428 -0.00154 +In 14.63299 2.92828 14.62628 -0.000281 0.000281 0.002954 +In 2.92083 14.64045 14.63613 0.001739 -0.001739 0.000377 +In 14.63729 2.92398 2.94482 0.001517 -0.001517 -0.003752 +In 2.91941 14.64186 2.93731 -0.001185 0.001185 -0.002808 +In 2.91329 2.92215 14.63188 0.000239 -0.00071 0.003712 +In 2.91492 2.9222 2.9376 0.002428 0.001209 -0.00154 +In 0.00102 14.64802 11.70519 0.005683 -0.003762 -0.000382 +In 0.0024 11.72006 14.62945 0.002517 -0.003669 0.002156 +In 14.63238 0.00962 11.70078 -0.001941 0.000658 0.003149 +In 14.65056 11.72585 0.0023 -0.003159 -0.002437 0.004539 +In 11.71365 0.00266 14.62354 -0.002449 0.002224 0.00406 +In 11.71917 14.66369 0.00572 -0.000912 -0.001828 0.002989 +In 17.55581 14.64233 5.86623 0.001166 0.001284 -0.004055 +In 14.63292 0.00716 5.86851 0.002319 -0.003302 -0.001608 +In 17.55861 5.84762 14.62354 -0.002224 0.002449 0.00406 +In 14.65342 5.84067 0.00426 -0.000642 0.000527 -0.001223 +In 0.00145 11.7205 2.94191 -0.001926 0.000359 -0.004504 +In 5.84122 17.55887 14.62945 0.003669 -0.002517 0.002156 +In 5.8417 14.64634 0.00405 2.7e-5 -0.000676 -0.002508 +In 11.71444 0.0099 2.95253 0.001595 -0.002989 -0.003671 +In 17.55166 2.9289 11.70078 -0.000658 0.001941 0.003149 +In 11.7206 2.90786 0.00426 -0.000527 0.000642 -0.001223 +In 17.55138 5.84683 2.95253 0.002989 -0.001595 -0.003671 +In 2.91325 17.56026 11.70519 0.003762 -0.005683 -0.000382 +In 17.55411 2.92835 5.86851 0.003302 -0.002319 -0.001608 +In 2.91494 11.71958 0.00405 0.000676 -2.7e-5 -0.002508 +In 5.84077 17.55982 2.94191 -0.000359 0.001926 -0.004504 +In 2.91894 0.00547 5.86623 -0.001284 -0.001166 -0.004055 +In 5.83542 2.91072 0.0023 0.002437 0.003159 0.004539 +In 2.89758 5.84211 0.00572 0.001828 0.000912 0.002989 +In 17.54823 0.01304 8.78529 0.000649 -0.000649 -0.014885 +In 0.02061 8.7837 0.00294 0.000856 -0.000768 0.0007 +In 8.77757 17.54066 0.00294 0.000768 -0.000856 0.0007 +In 17.55616 0.00512 14.63512 0.001003 -0.001003 0.002347 +In 17.56003 14.64265 0.00481 0.000193 -0.00061 0.000355 +In 14.63676 0.00556 0.00541 -0.001165 -0.001135 0.000822 +In 17.55779 0.00348 2.93675 0.000832 -0.000832 -0.002304 +In 17.55572 2.92452 0.00541 0.001135 0.001165 0.000822 +In 2.91863 0.00125 0.00481 0.00061 -0.000193 0.000355 +P 9.31979 8.24148 10.27034 0.034963 -0.034963 0.109684 +P 10.2943 10.30181 10.46014 -0.045411 -0.067894 0.018706 +P 10.39262 7.16865 6.90898 -0.009154 0.009154 0.061665 +P 7.20401 10.35727 7.11443 0.031691 -0.031691 0.040008 +P 7.25946 7.26697 10.46014 0.067894 0.045411 0.018706 +P 13.1588 10.23052 7.29917 -0.005956 -0.001787 0.005971 +P 13.16239 7.36335 10.27353 -0.016891 0.005906 0.003948 +P 10.23571 13.16415 7.31138 -2.1e-5 -0.005599 0.005887 +P 10.25702 7.30425 13.21307 -0.008356 0.008356 -0.022073 +P 7.32884 13.17219 10.26477 0.004831 -0.004854 0.004655 +P 7.31358 10.2477 13.22303 0.010374 -0.010374 -0.015066 +P 10.25075 10.26758 4.33014 0.000325 -0.000272 0.003823 +P 10.19792 4.39889 10.27353 -0.005906 0.016891 0.003948 +P 4.38908 10.23243 10.26477 0.004854 -0.004831 0.004655 +P 7.2937 7.31053 4.33014 0.000272 -0.000325 0.003823 +P 7.33075 4.40248 7.29917 0.001787 0.005956 0.005971 +P 4.39712 7.32556 7.31138 0.005599 2.1e-5 0.005887 +P 13.15669 13.15762 10.23735 -0.022476 -0.027278 0.014613 +P 13.26318 10.29949 13.27992 -0.013695 0.011307 -0.01486 +P 10.25661 13.21239 13.21962 0.010987 -0.009524 -0.00666 +P 13.25862 7.28906 4.29644 -0.008773 -0.008581 0.009437 +P 13.08654 4.47474 7.39161 0.007303 -0.007303 -0.009317 +P 7.2944 13.22052 4.34013 -0.005909 -0.001861 0.004785 +P 4.4037 13.15757 7.33273 -0.004011 0.004011 -0.000652 +P 7.26178 4.2981 13.27992 -0.011307 0.013695 -0.01486 +P 4.34888 7.30466 13.21962 0.009524 -0.010987 -0.00666 +P 10.27222 4.30265 4.29644 0.008581 0.008773 0.009437 +P 4.34076 10.26688 4.34013 0.001861 0.005909 0.004785 +P 4.40365 4.40459 10.23735 0.027278 0.022476 0.014613 +P 16.09263 10.24983 10.24516 -0.003933 -0.002603 0.001516 +P 10.24062 16.09639 10.24658 0.001997 0.000106 0.001187 +P 10.24943 10.25236 16.11261 0.000202 -0.001662 -0.006723 +P 16.09163 7.31902 7.31925 -0.002962 -0.0013 0.002601 +P 13.1712 13.17829 4.39205 -0.00077 -0.000134 0.000229 +P 13.16366 4.39761 13.17748 -0.004479 0.004479 -0.00306 +P 7.31631 16.10068 7.32363 0.000477 0.001704 0.000478 +P 7.30892 7.31184 16.11261 0.001662 -0.000202 -0.006723 +P 4.38733 13.17394 13.17847 0.002911 -0.002911 -0.001187 +P 10.24943 7.31185 1.44799 0.001292 -0.001292 -0.002624 +P 7.3088 10.25247 1.45079 -0.000804 0.000804 -0.003503 +P 10.24226 1.46965 7.31925 0.0013 0.002962 0.002601 +P 7.31144 1.46865 10.24516 0.002603 0.003933 0.001516 +P 1.46059 10.24497 7.32363 -0.001704 -0.000477 0.000478 +P 1.46489 7.32066 10.24658 -0.000106 -0.001997 0.001187 +P 4.38298 4.39008 4.39205 0.000134 0.00077 0.000229 +P 16.09264 13.17482 7.32403 -0.002978 -0.000897 0.003796 +P 13.1674 16.10065 7.32676 -0.000692 0.000738 0.002905 +P 16.09625 7.3169 13.16927 -0.004878 0.002802 -0.001632 +P 13.193 7.31279 16.11885 -0.003119 0.004551 -0.006954 +P 7.3124 16.10172 13.17068 0.001923 -0.001283 0.000732 +P 7.30988 13.18864 16.10818 0.004423 -0.002835 -0.004973 +P 16.10028 10.25246 4.3954 -0.004437 -0.003694 0.001213 +P 16.08696 4.39546 10.24275 -0.003039 0.003319 -0.001336 +P 10.24452 16.10164 4.39969 -0.001321 -0.002628 0.001407 +P 10.24849 4.36827 16.11885 -0.004551 0.003119 -0.006954 +P 4.38457 16.09989 10.24475 -0.000128 0.001143 0.001524 +P 4.37263 10.25139 16.10818 0.002835 -0.004423 -0.004973 +P 13.18995 10.25448 1.45464 0.001293 -0.001821 0.000967 +P 10.24426 13.19691 1.44822 -0.001172 -0.000197 0.00069 +P 13.16581 1.47432 10.24275 -0.003319 0.003039 -0.001336 +P 10.24438 1.46503 13.16927 -0.002802 0.004878 -0.001632 +P 1.46138 13.1767 10.24475 -0.001143 0.000128 0.001524 +P 1.45956 10.24888 13.17068 0.001283 -0.001923 0.000732 +P 7.30679 4.37132 1.45464 0.001821 -0.001293 0.000967 +P 7.30882 1.461 4.3954 0.003694 0.004437 0.001213 +P 4.36436 7.31701 1.44822 0.000197 0.001172 0.00069 +P 4.38645 1.46863 7.32403 0.000897 0.002978 0.003796 +P 1.45964 7.31676 4.39969 0.002628 0.001321 0.001407 +P 1.46062 4.39388 7.32676 -0.000738 0.000692 0.002905 +P 16.10506 13.18847 13.16962 -0.00259 0.00066 0.001965 +P 13.17532 16.10112 13.16188 0.000582 -0.002051 -0.000532 +P 13.18634 13.19947 16.11728 0.000864 0.00018 -0.00193 +P 16.0839 4.39085 4.41742 -0.003153 0.004322 0.000261 +P 4.37935 16.09924 4.40582 0.001443 -0.000595 0.000549 +P 4.36181 4.37493 16.11728 -0.00018 -0.000864 -0.00193 +P 13.18928 4.37199 1.45454 0.000464 -0.000464 -0.000741 +P 13.17042 1.47738 4.41742 -0.004322 0.003153 0.000261 +P 4.37464 13.18663 1.46042 0.001131 -0.001131 0.002038 +P 1.46203 13.18192 4.40582 0.000595 -0.001443 0.000549 +P 4.3728 1.45622 13.16962 -0.00066 0.00259 0.001965 +P 1.46015 4.38595 13.16188 0.002051 -0.000582 -0.000532 +P 16.09417 16.10355 10.24375 -0.007684 -0.006895 0.004153 +P 16.13187 10.26164 16.12396 -0.005392 0.005001 -0.004217 +P 10.25334 16.11262 16.09923 0.003289 -0.000752 -0.001039 +P 16.13456 7.30463 1.44445 -0.003025 -0.00252 0.001742 +P 16.07827 1.483 7.33308 -0.001861 0.001861 0.004667 +P 7.30082 16.10935 1.46519 -0.00123 0.000909 -0.000615 +P 1.45673 16.10455 7.32835 -0.001057 0.001057 0.003167 +P 7.29963 1.42941 16.12396 -0.005001 0.005392 -0.004217 +P 1.44866 7.30793 16.09923 0.000752 -0.003289 -0.001039 +P 10.25665 1.42671 1.44445 0.00252 0.003025 0.001742 +P 1.45193 10.26046 1.46519 -0.000909 0.00123 -0.000615 +P 1.45773 1.46711 10.24375 0.006895 0.007684 0.004153 +P 16.09629 16.10671 4.4048 -0.000457 0.001 0.000391 +P 16.10308 4.38262 16.08983 0.000236 0.000313 7.3e-5 +P 16.10347 13.18393 1.47716 0.000337 0.000458 -0.000601 +P 4.38025 16.10312 16.09867 -0.000426 0.000575 0.000457 +P 13.17684 16.11454 1.48206 -0.000524 0.000419 -0.00253 +P 16.09619 1.46509 13.16709 0.00035 -0.00035 0.001062 +P 13.17865 1.45819 16.08983 -0.000313 -0.000236 7.3e-5 +P 1.45886 16.10241 13.1741 -0.000775 0.000775 0.00021 +P 1.45815 13.18103 16.09867 -0.000575 0.000426 0.000457 +P 4.37735 1.45781 1.47716 -0.000458 -0.000337 -0.000601 +P 1.44673 4.38443 1.48206 -0.000419 0.000524 -0.00253 +P 1.45456 1.46499 4.4048 -0.001 0.000457 0.000391 +P 16.09831 16.10485 16.10253 -0.000335 0.000177 -0.000376 +P 16.09615 1.46512 1.47346 -0.00152 0.00152 -6.0e-6 +P 1.45846 16.10281 1.47213 0.00012 -0.00012 -5.0e-5 +P 1.45643 1.46296 16.10253 -0.000177 0.000335 -0.000376 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35364057 stress="-6.84946 0.36494 0.02578 0.36494 -6.84946 -0.02578 0.02578 -0.02578 -4.94331" pbc="T T T" +In 8.82178 8.7395 7.96872 0.022435 -0.022435 0.001302 +In 11.67868 11.67353 8.78093 -0.003609 0.001414 -0.015845 +In 11.82568 8.81514 11.86584 -0.00411 -0.029534 0.006677 +In 8.7615 11.76048 11.80682 -0.013144 0.022375 0.016422 +In 11.8317 8.81875 5.66837 -0.003987 0.006386 0.00417 +In 11.55664 6.00463 8.85879 0.037297 -0.037297 -0.019114 +In 8.80149 11.7879 5.74686 0.004517 -0.00512 0.001166 +In 8.74613 5.73559 11.86584 0.029534 0.00411 0.006677 +In 5.85848 11.7028 8.82836 -0.007384 0.007384 -0.0054 +In 5.8008 8.79978 11.80682 -0.022375 0.013144 0.016422 +In 8.74253 5.72958 5.66837 -0.006386 0.003987 0.00417 +In 5.77338 8.75979 5.74686 0.00512 -0.004517 0.001166 +In 5.88774 5.88259 8.78093 -0.001414 0.003609 -0.015845 +In 14.63251 8.78409 8.77952 0.000892 0.002955 0.001162 +In 8.77975 14.6338 8.78146 -7.5e-5 0.001785 0.002565 +In 8.79321 8.76807 14.66122 -0.003008 0.003008 0.00298 +In 8.78038 8.7809 2.89174 -0.000464 0.000464 0.000121 +In 8.77719 2.92876 8.77952 -0.002955 -0.000892 0.001162 +In 2.92747 8.78152 8.78146 -0.001785 7.5e-5 0.002565 +In 14.64469 11.72653 11.71009 0.004583 -0.003381 0.001326 +In 11.70951 14.63416 11.70712 -0.002694 0.005542 0.000448 +In 11.71423 11.73563 14.67376 -0.000457 -0.000758 0.003653 +In 14.63057 11.71469 5.85944 0.000486 -0.000927 -0.003011 +In 11.71006 14.63749 5.86179 0.000328 0.000494 -0.002782 +In 14.62287 5.85724 11.70373 -0.001864 0.00196 0.003958 +In 11.71232 5.84895 14.6746 0.00149 -0.00149 -0.000475 +In 5.84391 14.63921 11.71167 0.001914 -0.00135 0.001063 +In 5.84322 11.71806 14.65954 4.4e-5 -4.4e-5 -0.00382 +In 14.60675 5.84043 5.8883 0.002711 0.000294 -0.001732 +In 11.72417 11.73945 2.89013 0.00176 -0.00079 0.001684 +In 11.70404 2.93841 11.70373 -0.00196 0.001864 0.003958 +In 5.8481 14.64069 5.86546 0.00013 6.3e-5 -0.000286 +In 5.82564 5.84705 14.67376 0.000758 0.000457 0.003653 +In 2.92207 11.71736 11.71167 0.00135 -0.001914 0.001063 +In 11.71909 5.84219 2.89518 -0.001229 0.001229 -0.000465 +In 11.72085 2.95453 5.8883 -0.000294 -0.002711 -0.001732 +In 5.843 11.71828 2.90409 0.001255 -0.001255 0.00035 +In 2.92058 11.71317 5.86546 -6.3e-5 -0.00013 -0.000286 +In 5.83475 2.91658 11.71009 0.003381 -0.004583 0.001326 +In 2.92712 5.85177 11.70712 -0.005542 0.002694 0.000448 +In 5.82183 5.83711 2.89013 0.00079 -0.00176 0.001684 +In 5.84659 2.9307 5.85944 0.000927 -0.000486 -0.003011 +In 2.92378 5.85121 5.86179 -0.000494 -0.000328 -0.002782 +In 14.62674 14.63459 8.79156 -0.002042 -0.002971 -0.005417 +In 14.68901 8.77423 14.69012 -0.003124 -0.002973 -0.002907 +In 8.77543 14.66173 14.65751 -0.00364 -0.000453 -0.001201 +In 14.69436 8.79193 2.87658 -0.002436 0.004196 0.001598 +In 14.59418 2.9671 8.76795 0.001006 -0.001006 0.001205 +In 8.78629 14.66859 2.90566 0.003407 -0.001778 0.001008 +In 8.78705 2.87227 14.69012 0.002973 0.003124 -0.002907 +In 2.92676 14.63452 8.77941 -0.000717 0.000717 0.001671 +In 2.89955 8.78585 14.65751 0.000453 0.00364 -0.001201 +In 8.76934 2.86691 2.87658 -0.004196 0.002436 0.001598 +In 2.89268 8.77498 2.90566 0.001778 -0.003407 0.001008 +In 2.92669 2.93454 8.79156 0.002971 0.002042 -0.005417 +In 17.55797 11.71179 8.78516 0.000444 -0.001138 0.000166 +In 17.55761 8.78432 11.70812 0.000384 -0.000426 -0.000962 +In 11.70163 0.00584 8.78668 0.00067 -0.000751 0.000213 +In 8.77696 0.00366 11.70812 0.000426 -0.000384 -0.000962 +In 11.72344 8.78607 0.00117 -0.003192 -0.000505 0.000419 +In 8.77883 11.72236 17.55948 0.000955 -0.002347 -0.000295 +In 17.55636 8.78199 5.85784 0.000519 0.000603 0.001338 +In 17.55544 5.85965 8.78668 0.000751 -0.00067 0.000213 +In 8.77929 0.00491 5.85784 -0.000603 -0.000519 0.001338 +In 5.84948 0.0033 8.78516 0.001138 -0.000444 0.000166 +In 8.7752 5.83783 0.00117 0.000505 0.003192 0.000419 +In 5.83891 8.78244 17.55948 0.002347 -0.000955 -0.000295 +In 14.63916 14.64798 14.63206 0.000471 -7.0e-6 0.001996 +In 14.63901 14.64623 2.93753 -0.000873 -0.000975 -0.001777 +In 14.63298 2.9283 14.62643 -0.000986 0.000986 0.000964 +In 2.92091 14.64036 14.63615 0.000916 -0.000916 -0.000298 +In 14.63736 2.92391 2.94464 0.000202 -0.000202 -0.001883 +In 2.91935 14.64192 2.93718 -0.000402 0.000402 -0.0017 +In 2.9133 2.92211 14.63206 7.0e-6 -0.000471 0.001996 +In 2.91504 2.92226 2.93753 0.000975 0.000873 -0.001777 +In 0.00129 14.64784 11.70517 0.002259 -0.002417 0.001123 +In 0.00252 11.71988 14.62955 0.000702 -0.001405 0.000727 +In 14.63228 0.00965 11.70093 -0.002009 0.001081 0.001757 +In 14.6504 11.72574 0.00251 -0.002222 -0.000503 0.001753 +In 11.71353 0.00277 14.62373 -0.001446 0.001635 0.00109 +In 11.71912 14.6636 0.00587 6.0e-5 -0.0016 0.000586 +In 17.55586 14.64239 5.86604 0.00047 2.6e-5 -0.002002 +In 14.63304 0.007 5.86843 0.000426 -0.000469 -0.001308 +In 17.55851 5.84774 14.62373 -0.001635 0.001446 0.00109 +In 14.65339 5.8407 0.0042 -0.002113 0.001151 -0.001842 +In 0.00136 11.72052 2.9417 -0.001867 -0.000787 -0.002117 +In 5.8414 17.55875 14.62955 0.001405 -0.000702 0.000727 +In 5.8417 14.6463 0.00393 0.000912 -0.00169 -0.002321 +In 11.71452 0.00975 2.95236 0.00043 -0.00171 -0.002101 +In 17.55162 2.92899 11.70093 -0.001081 0.002009 0.001757 +In 11.72058 2.90789 0.0042 -0.001151 0.002113 -0.001842 +In 17.55152 5.84676 2.95236 0.00171 -0.00043 -0.002101 +In 2.91343 17.55998 11.70517 0.002417 -0.002259 0.001123 +In 17.55427 2.92824 5.86843 0.000469 -0.000426 -0.001308 +In 2.91497 11.71958 0.00393 0.00169 -0.000912 -0.002321 +In 5.84075 17.55991 2.9417 0.000787 0.001867 -0.002117 +In 2.91888 0.00541 5.86604 -2.6e-5 -0.00047 -0.002002 +In 5.83554 2.91087 0.00251 0.000503 0.002222 0.001753 +In 2.89767 5.84215 0.00587 0.0016 -6.0e-5 0.000586 +In 17.54826 0.01301 8.78458 -0.000112 0.000112 -0.003396 +In 0.02065 8.78366 0.00297 -0.001307 -0.00036 -0.000844 +In 8.77761 17.54062 0.00297 0.00036 0.001307 -0.000844 +In 17.55621 0.00507 14.63523 0.000579 -0.000579 0.001321 +In 17.56004 14.64262 0.00483 -3.8e-5 -8.0e-6 -0.000412 +In 14.6367 0.0055 0.00545 -0.000517 -0.000303 -0.000142 +In 17.55783 0.00344 2.93664 3.3e-5 -3.3e-5 -0.002044 +In 17.55577 2.92457 0.00545 0.000303 0.000517 -0.000142 +In 2.91866 0.00124 0.00483 8.0e-6 3.8e-5 -0.000412 +P 9.32148 8.2398 10.27563 0.012808 -0.012808 -0.040147 +P 10.29211 10.29854 10.46104 -0.055936 -0.033535 0.013882 +P 10.39218 7.1691 6.91195 -0.004462 0.004462 0.03029 +P 7.20554 10.35574 7.11636 -0.013094 0.013094 0.009561 +P 7.26274 7.26916 10.46104 0.033535 0.055936 0.013882 +P 13.15851 10.23044 7.29946 0.001369 0.000811 -0.000907 +P 13.16157 7.36364 10.27372 -0.005138 -0.00397 -0.005409 +P 10.23571 13.16388 7.31166 -0.004044 0.001609 -0.001636 +P 10.25662 7.30465 13.21201 -0.001957 0.001957 0.005392 +P 7.32908 13.17196 10.26499 -0.002644 -6.1e-5 -0.00409 +P 7.31408 10.2472 13.2223 0.000207 -0.000207 -0.001392 +P 10.25076 10.26756 4.33032 -0.002252 -0.001051 0.000495 +P 10.19764 4.3997 10.27372 0.00397 0.005138 -0.005409 +P 4.38932 10.2322 10.26499 6.1e-5 0.002644 -0.00409 +P 7.29371 7.31051 4.33032 0.001051 0.002252 0.000495 +P 7.33084 4.40276 7.29946 -0.000811 -0.001369 -0.000907 +P 4.39739 7.32557 7.31166 -0.001609 0.004044 -0.001636 +P 13.1556 13.15631 10.23805 -0.012646 -0.013922 0.005341 +P 13.26252 10.30004 13.2792 -0.01206 -0.004446 -0.011735 +P 10.25714 13.21193 13.2193 0.00539 0.002702 0.002747 +P 13.2582 7.28864 4.29689 -0.007028 0.001047 0.006754 +P 13.08689 4.47438 7.39116 0.010222 -0.010222 -0.012913 +P 7.29411 13.22043 4.34036 0.000481 -0.005539 0.006458 +P 4.40351 13.15777 7.3327 -0.002544 0.002544 -0.003851 +P 7.26124 4.29876 13.2792 0.004446 0.01206 -0.011735 +P 4.34934 7.30413 13.2193 -0.002702 -0.00539 0.002747 +P 10.27263 4.30308 4.29689 -0.001047 0.007028 0.006754 +P 4.34085 10.26716 4.34036 0.005539 -0.000481 0.006458 +P 4.40497 4.40567 10.23805 0.013922 0.012646 0.005341 +P 16.09244 10.24971 10.24523 0.00131 -0.000872 -0.000435 +P 10.24072 16.09639 10.24664 0.000233 0.001111 -0.000862 +P 10.24944 10.25228 16.11229 -0.000256 -0.000957 -0.001023 +P 16.09148 7.31895 7.31937 -0.001181 -0.00074 0.00107 +P 13.17116 13.17828 4.39206 -0.000619 -0.000458 -0.000295 +P 13.16345 4.39783 13.17733 -0.00055 0.00055 0.000336 +P 7.31633 16.10076 7.32365 -0.000291 -0.001328 2.6e-5 +P 7.309 7.31183 16.11229 0.000957 0.000256 -0.001023 +P 4.38747 13.1738 13.17841 0.000382 -0.000382 -0.001868 +P 10.24949 7.31178 1.44787 -0.000928 0.000928 0.000795 +P 7.30877 10.25251 1.45062 0.000241 -0.000241 1.1e-5 +P 10.24232 1.46979 7.31937 0.00074 0.001181 0.00107 +P 7.31157 1.46884 10.24523 0.000872 -0.00131 -0.000435 +P 1.46051 10.24495 7.32365 0.001328 0.000291 2.6e-5 +P 1.46488 7.32056 10.24664 -0.001111 -0.000233 -0.000862 +P 4.38299 4.39011 4.39206 0.000458 0.000619 -0.000295 +P 16.0925 13.17478 7.32422 0.00045 -0.002309 -0.001528 +P 13.16736 16.10069 7.3269 -0.001983 0.000475 -0.001211 +P 16.09601 7.31703 13.16919 0.000122 0.000721 -0.001175 +P 13.19285 7.31301 16.11852 -0.003203 0.001509 -0.000807 +P 7.31249 16.10166 13.17072 0.000275 0.00031 -0.001151 +P 7.3101 13.1885 16.10794 0.001173 -0.002985 -0.000855 +P 16.10006 10.25228 4.39545 -0.000126 -0.000889 0.000817 +P 16.08681 4.39562 10.24269 -0.002603 0.002607 -0.000471 +P 10.24445 16.10151 4.39976 -0.000555 -0.000555 0.001124 +P 10.24827 4.36842 16.11852 -0.001509 0.003203 -0.000807 +P 4.38457 16.09995 10.24483 0.001968 -0.001955 -2.0e-5 +P 4.37277 10.25118 16.10794 0.002985 -0.001173 -0.000855 +P 13.19001 10.25439 1.45469 -0.002904 -0.00085 0.000533 +P 10.2442 13.1969 1.44825 0.000259 -0.003489 0.001448 +P 13.16565 1.47446 10.24269 -0.002607 0.002603 -0.000471 +P 10.24424 1.46526 13.16919 -0.000721 -0.000122 -0.001175 +P 1.46133 13.17671 10.24483 0.001955 -0.001968 -2.0e-5 +P 1.45962 10.24878 13.17072 -0.00031 -0.000275 -0.001151 +P 7.30688 4.37126 1.45469 0.00085 0.002904 0.000533 +P 7.309 1.46121 4.39545 0.000889 0.000126 0.000817 +P 4.36437 7.31707 1.44825 0.003489 -0.000259 0.001448 +P 4.3865 1.46878 7.32422 0.002309 -0.00045 -0.001528 +P 1.45976 7.31682 4.39976 0.000555 0.000555 0.001124 +P 1.46059 4.39391 7.3269 -0.000475 0.001983 -0.001211 +P 16.10493 13.1885 13.16971 0.000289 0.000167 0.001461 +P 13.17535 16.10102 13.16186 -0.000536 -0.000529 0.001514 +P 13.18638 13.19948 16.11718 -0.000219 0.000111 0.001283 +P 16.08374 4.39106 4.41743 -0.000563 0.001371 -0.000272 +P 4.37942 16.09921 4.40584 0.001422 -0.000615 -0.000162 +P 4.3618 4.37489 16.11718 -0.000111 0.000219 0.001283 +P 13.1893 4.37197 1.4545 -0.000762 0.000762 -0.000503 +P 13.17021 1.47753 4.41743 -0.001371 0.000563 -0.000272 +P 4.37469 13.18658 1.46052 0.001405 -0.001405 0.001104 +P 1.46206 13.18185 4.40584 0.000615 -0.001422 -0.000162 +P 4.37277 1.45634 13.16971 -0.000167 -0.000289 0.001461 +P 1.46025 4.38593 13.16186 0.000529 0.000536 0.001514 +P 16.0938 16.10321 10.24395 -0.003082 -0.003458 0.001291 +P 16.13161 10.26189 16.12375 -0.003819 0.000846 -0.001334 +P 10.2535 16.11258 16.09918 0.000315 -0.00186 -0.000356 +P 16.13442 7.3045 1.44453 -0.003029 0.000211 0.00224 +P 16.07818 1.48309 7.3333 -0.001886 0.001886 -0.000191 +P 7.30076 16.10939 1.46516 0.000467 -0.001567 0.000894 +P 1.45668 16.1046 7.3285 0.001103 -0.001103 -0.000801 +P 7.29939 1.42967 16.12375 -0.000846 0.003819 -0.001334 +P 1.44869 7.30777 16.09918 0.00186 -0.000315 -0.000356 +P 10.25677 1.42686 1.44453 -0.000211 0.003029 0.00224 +P 1.45188 10.26052 1.46516 0.001567 -0.000467 0.000894 +P 1.45806 1.46748 10.24395 0.003458 0.003082 0.001291 +P 16.09627 16.10676 4.40482 -0.000331 -9.8e-5 -0.001165 +P 16.10309 4.38264 16.08983 6.0e-6 0.000225 0.000593 +P 16.10348 13.18395 1.47713 -0.000602 0.000339 -0.000634 +P 4.38023 16.10315 16.09869 -9.3e-5 -4.9e-5 0.000116 +P 13.17682 16.11456 1.48194 5.9e-5 -0.000896 -0.001168 +P 16.09621 1.46507 13.16714 0.00018 -0.00018 0.001448 +P 13.17864 1.45818 16.08983 -0.000225 -6.0e-6 0.000593 +P 1.45883 16.10245 13.17411 0.000257 -0.000257 0.000386 +P 1.45813 13.18105 16.09869 4.9e-5 9.3e-5 0.000116 +P 4.37732 1.45779 1.47713 -0.000339 0.000602 -0.000634 +P 1.44671 4.38446 1.48194 0.000896 -5.9e-5 -0.001168 +P 1.45451 1.46501 4.40482 9.8e-5 0.000331 -0.001165 +P 16.0983 16.10486 16.10251 8.0e-6 0.000169 0.000933 +P 16.09608 1.46519 1.47346 -0.000168 0.000168 -0.000603 +P 1.45847 16.10281 1.47213 -5.3e-5 5.3e-5 -0.000551 +P 1.45642 1.46298 16.10251 -0.000169 -8.0e-6 0.000933 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35373112 stress="-6.84008 0.35187 0.02214 0.35187 -6.84008 -0.02214 0.02214 -0.02214 -4.95512" pbc="T T T" +In 8.8212 8.74007 7.96655 0.039596 -0.039596 0.043081 +In 11.67882 11.6738 8.78044 -0.00699 -0.00328 -0.010939 +In 11.82544 8.81448 11.8658 -0.000591 -0.025051 0.009303 +In 8.7611 11.76105 11.80716 -0.009017 0.017345 0.014179 +In 11.83164 8.81905 5.66836 -0.003898 0.00234 0.005507 +In 11.55715 6.00413 8.8583 0.037397 -0.037397 -0.014748 +In 8.80163 11.78773 5.7469 0.003292 -0.003242 0.000766 +In 8.74679 5.73584 11.8658 0.025051 0.000591 0.009303 +In 5.85836 11.70292 8.82811 -0.007214 0.007214 -0.002364 +In 5.80022 8.80018 11.80716 -0.017345 0.009017 0.014179 +In 8.74223 5.72964 5.66836 -0.00234 0.003898 0.005507 +In 5.77354 8.75965 5.7469 0.003242 -0.003292 0.000766 +In 5.88747 5.88246 8.78044 0.00328 0.00699 -0.010939 +In 14.63259 8.78419 8.77947 -0.000357 0.001849 0.00239 +In 8.77975 14.63382 8.78147 5.0e-6 0.001824 0.003016 +In 8.79313 8.76814 14.66135 -0.002417 0.002417 0.001147 +In 8.78036 8.78092 2.8918 -0.00041 0.00041 -0.000526 +In 8.77709 2.92869 8.77947 -0.001849 0.000357 0.00239 +In 2.92745 8.78153 8.78147 -0.001824 -5.0e-6 0.003016 +In 14.6448 11.72648 11.71007 0.003949 -0.00351 0.00204 +In 11.70944 14.63428 11.70712 -0.002107 0.004663 0.000543 +In 11.71418 11.73565 14.67386 0.000592 -0.001247 0.002457 +In 14.6306 11.7147 5.85935 3.9e-5 -0.001353 -0.00201 +In 11.71008 14.6375 5.86172 0.000125 0.000471 -0.001946 +In 14.62289 5.85722 11.70387 -0.002706 0.002771 0.002406 +In 11.71244 5.84883 14.67468 -0.000377 0.000377 -0.002053 +In 5.84396 14.63917 11.71171 0.001713 -0.001004 0.000792 +In 5.8431 11.71817 14.65954 0.002082 -0.002082 -0.004788 +In 14.60677 5.84039 5.88828 0.002971 0.00099 -0.001904 +In 11.72418 11.7394 2.89019 0.001978 -0.000287 0.001087 +In 11.70406 2.93839 11.70387 -0.002771 0.002706 0.002406 +In 5.8481 14.64066 5.86546 0.000261 0.000823 -0.000291 +In 5.82563 5.8471 14.67386 0.001247 -0.000592 0.002457 +In 2.92211 11.71732 11.71171 0.001004 -0.001713 0.000792 +In 11.71904 5.84224 2.89518 -0.000707 0.000707 -0.000473 +In 11.72088 2.95451 5.88828 -0.00099 -0.002971 -0.001904 +In 5.84303 11.71825 2.90411 0.000939 -0.000939 0.000132 +In 2.92062 11.71318 5.86546 -0.000823 -0.000261 -0.000291 +In 5.83479 2.91648 11.71007 0.00351 -0.003949 0.00204 +In 2.92699 5.85183 11.70712 -0.004663 0.002107 0.000543 +In 5.82187 5.83709 2.89019 0.000287 -0.001978 0.001087 +In 5.84658 2.93067 5.85935 0.001353 -3.9e-5 -0.00201 +In 2.92378 5.8512 5.86172 -0.000471 -0.000125 -0.001946 +In 14.62685 14.63467 8.79131 -0.004559 -0.005164 -0.002338 +In 14.68906 8.77401 14.69018 -0.004904 0.000313 -0.004765 +In 8.77524 14.66177 14.65754 -0.001139 -0.001374 -0.002053 +In 14.69437 8.79213 2.87656 -0.003115 0.001708 0.00247 +In 14.59418 2.96709 8.7679 0.001215 -0.001215 0.002472 +In 8.7864 14.66856 2.90567 0.002192 -0.001596 0.001081 +In 8.78727 2.87221 14.69018 -0.000313 0.004904 -0.004765 +In 2.92678 14.63449 8.77936 -0.001227 0.001227 0.0028 +In 2.8995 8.78604 14.65754 0.001374 0.001139 -0.002053 +In 8.76915 2.86691 2.87656 -0.001708 0.003115 0.00247 +In 2.89272 8.77487 2.90567 0.001596 -0.002192 0.001081 +In 2.92661 2.93443 8.79131 0.005164 0.004559 -0.002338 +In 17.55801 11.71178 8.78512 -7.4e-5 -0.001176 0.000994 +In 17.55763 8.78431 11.7081 8.7e-5 -0.000431 -0.000853 +In 11.70164 0.0058 8.78666 0.000599 -0.000312 0.000593 +In 8.77696 0.00364 11.7081 0.000431 -8.7e-5 -0.000853 +In 11.72337 8.78605 0.00121 -0.00276 -0.000268 -0.000269 +In 8.77883 11.72232 17.55951 0.00129 -0.002233 -0.000902 +In 17.5564 8.78203 5.85787 -2.1e-5 -1.1e-5 0.001272 +In 17.55547 5.85963 8.78666 0.000312 -0.000599 0.000593 +In 8.77925 0.00488 5.85787 1.1e-5 2.1e-5 0.001272 +In 5.8495 0.00327 8.78512 0.001176 7.4e-5 0.000994 +In 8.77522 5.8379 0.00121 0.000268 0.00276 -0.000269 +In 5.83895 8.78245 17.55951 0.002233 -0.00129 -0.000902 +In 14.63917 14.64797 14.63211 0.000355 6.9e-5 0.001463 +In 14.639 14.6462 2.93751 -0.000756 -0.000551 -0.001771 +In 14.63297 2.9283 14.62646 -0.001174 0.001174 0.000459 +In 2.92093 14.64034 14.63615 0.000718 -0.000718 -0.000461 +In 14.63738 2.92389 2.94459 -8.8e-5 8.8e-5 -0.001501 +In 2.91934 14.64194 2.93714 -0.00023 0.00023 -0.001455 +In 2.9133 2.92211 14.63211 -6.9e-5 -0.000355 0.001463 +In 2.91507 2.92228 2.93751 0.000551 0.000756 -0.001771 +In 0.00136 14.6478 11.70517 0.001365 -0.002083 0.001524 +In 0.00256 11.71983 14.62958 0.000247 -0.000859 0.000365 +In 14.63226 0.00966 11.70097 -0.002055 0.001231 0.001323 +In 14.65036 11.7257 0.00257 -0.002136 -0.000145 0.001249 +In 11.7135 0.0028 14.62379 -0.001217 0.001522 0.000321 +In 11.71911 14.66358 0.0059 0.000249 -0.001608 7.3e-5 +In 17.55588 14.64241 5.86599 0.000282 -0.000267 -0.001469 +In 14.63307 0.00696 5.86841 -4.5e-5 0.00026 -0.001176 +In 17.55848 5.84777 14.62379 -0.001522 0.001217 0.000321 +In 14.65338 5.84071 0.00419 -0.002525 0.001338 -0.002038 +In 0.00134 11.72053 2.94164 -0.001879 -0.001072 -0.001643 +In 5.84144 17.55872 14.62958 0.000859 -0.000247 0.000365 +In 5.8417 14.64629 0.0039 0.001142 -0.001962 -0.00233 +In 11.71454 0.00971 2.95231 0.0002 -0.001485 -0.001834 +In 17.55162 2.92902 11.70097 -0.001231 0.002055 0.001323 +In 11.72057 2.9079 0.00419 -0.001338 0.002525 -0.002038 +In 17.55156 5.84674 2.95231 0.001485 -0.0002 -0.001834 +In 2.91348 17.55991 11.70517 0.002083 -0.001365 0.001524 +In 17.55431 2.92821 5.86841 -0.00026 4.5e-5 -0.001176 +In 2.91498 11.71958 0.0039 0.001962 -0.001142 -0.00233 +In 5.84075 17.55994 2.94164 0.001072 0.001879 -0.001643 +In 2.91886 0.0054 5.86599 0.000267 -0.000282 -0.001469 +In 5.83557 2.91091 0.00257 0.000145 0.002136 0.001249 +In 2.89769 5.84216 0.0059 0.001608 -0.000249 7.3e-5 +In 17.54827 0.013 8.78439 -0.000308 0.000308 -0.00071 +In 0.02067 8.78365 0.00298 -0.001884 -0.000278 -0.001255 +In 8.77762 17.54061 0.00298 0.000278 0.001884 -0.001255 +In 17.55622 0.00506 14.63526 0.000409 -0.000409 0.00101 +In 17.56004 14.64261 0.00483 -0.000102 0.000139 -0.000579 +In 14.63669 0.00549 0.00546 -0.000361 -7.5e-5 -0.000379 +In 17.55784 0.00343 2.93661 -0.000145 0.000145 -0.002067 +In 17.55579 2.92459 0.00546 7.5e-5 0.000361 -0.000379 +In 2.91867 0.00124 0.00483 -0.000139 0.000102 -0.000579 +P 9.32193 8.23935 10.27703 0.007329 -0.007329 -0.078099 +P 10.29153 10.29767 10.46128 -0.058942 -0.02472 0.012663 +P 10.39206 7.16921 6.91274 -0.003289 0.003289 0.022163 +P 7.20594 10.35533 7.11687 -0.02508 0.02508 0.001558 +P 7.2636 7.26974 10.46128 0.02472 0.058942 0.012663 +P 13.15844 10.23041 7.29953 0.003271 0.001505 -0.002671 +P 13.16136 7.36371 10.27377 -0.002084 -0.006588 -0.007843 +P 10.23571 13.16381 7.31174 -0.00509 0.003485 -0.003566 +P 10.25651 7.30476 13.21173 -0.000266 0.000266 0.012592 +P 7.32914 13.1719 10.26505 -0.004595 0.001213 -0.006338 +P 7.31421 10.24707 13.22211 -0.002468 0.002468 0.002206 +P 10.25077 10.26756 4.33037 -0.002917 -0.001253 -0.000312 +P 10.19756 4.39992 10.27377 0.006588 0.002084 -0.007843 +P 4.38938 10.23214 10.26505 -0.001213 0.004595 -0.006338 +P 7.29372 7.31051 4.33037 0.001253 0.002917 -0.000312 +P 7.33086 4.40284 7.29953 -0.001505 -0.003271 -0.002671 +P 4.39746 7.32557 7.31174 -0.003485 0.00509 -0.003566 +P 13.15532 13.15596 10.23824 -0.010113 -0.010464 0.00295 +P 13.26234 10.30018 13.27901 -0.011633 -0.008545 -0.010916 +P 10.25728 13.21181 13.21921 0.003922 0.005906 0.005222 +P 13.25809 7.28853 4.29701 -0.006581 0.003567 0.006078 +P 13.08698 4.47429 7.39104 0.010982 -0.010982 -0.013823 +P 7.29404 13.22041 4.34042 0.002147 -0.006512 0.006929 +P 4.40346 13.15782 7.33269 -0.002169 0.002169 -0.004645 +P 7.26109 4.29893 13.27901 0.008545 0.011633 -0.010916 +P 4.34947 7.30399 13.21921 -0.005906 -0.003922 0.005222 +P 10.27274 4.30319 4.29701 -0.003567 0.006581 0.006078 +P 4.34087 10.26724 4.34042 0.006512 -0.002147 0.006929 +P 4.40532 4.40596 10.23824 0.010464 0.010113 0.00295 +P 16.09239 10.24967 10.24525 0.002672 -0.000424 -0.000908 +P 10.24074 16.09639 10.24666 -0.00022 0.001377 -0.001353 +P 10.24945 10.25225 16.1122 -0.000377 -0.00078 0.000479 +P 16.09145 7.31894 7.31941 -0.000722 -0.000594 0.000714 +P 13.17115 13.17828 4.39206 -0.000584 -0.000543 -0.000409 +P 13.16339 4.39789 13.17729 0.000468 -0.000468 0.001252 +P 7.31633 16.10079 7.32366 -0.000484 -0.002113 -5.1e-5 +P 7.30902 7.31183 16.1122 0.00078 0.000377 0.000479 +P 4.38751 13.17376 13.1784 -0.000273 0.000273 -0.002023 +P 10.24951 7.31177 1.44783 -0.001506 0.001506 0.0017 +P 7.30875 10.25252 1.45057 0.000515 -0.000515 0.000948 +P 10.24234 1.46983 7.31941 0.000594 0.000722 0.000714 +P 7.3116 1.46889 10.24525 0.000424 -0.002672 -0.000908 +P 1.46049 10.24494 7.32366 0.002113 0.000484 -5.1e-5 +P 1.46488 7.32053 10.24666 -0.001377 0.00022 -0.001353 +P 4.38299 4.39012 4.39206 0.000543 0.000584 -0.000409 +P 16.09246 13.17477 7.32426 0.001338 -0.002674 -0.00289 +P 13.16735 16.1007 7.32694 -0.002316 0.000409 -0.002251 +P 16.09595 7.31707 13.16917 0.001407 0.000173 -0.001025 +P 13.19281 7.31307 16.11843 -0.003218 0.0007 0.000807 +P 7.31252 16.10164 13.17073 -0.000148 0.000719 -0.001612 +P 7.31015 13.18847 16.10788 0.000318 -0.003012 0.000224 +P 16.10001 10.25223 4.39547 0.000983 -0.000151 0.000736 +P 16.08677 4.39567 10.24267 -0.002497 0.002433 -0.000214 +P 10.24443 16.10148 4.39978 -0.000349 -3.0e-5 0.001079 +P 10.24821 4.36846 16.11843 -0.0007 0.003218 0.000807 +P 4.38457 16.09996 10.24485 0.002519 -0.002759 -0.000388 +P 4.37281 10.25112 16.10788 0.003012 -0.000318 0.000224 +P 13.19003 10.25437 1.4547 -0.003993 -0.000602 0.000445 +P 10.24419 13.1969 1.44826 0.00063 -0.004352 0.00167 +P 13.16561 1.4745 10.24267 -0.002433 0.002497 -0.000214 +P 10.24421 1.46532 13.16917 -0.000173 -0.001407 -0.001025 +P 1.46131 13.17671 10.24485 0.002759 -0.002519 -0.000388 +P 1.45964 10.24876 13.17073 -0.000719 0.000148 -0.001612 +P 7.3069 4.37125 1.4547 0.000602 0.003993 0.000445 +P 7.30904 1.46127 4.39547 0.000151 -0.000983 0.000736 +P 4.36437 7.31709 1.44826 0.004352 -0.00063 0.00167 +P 4.38651 1.46881 7.32426 0.002674 -0.001338 -0.00289 +P 1.4598 7.31684 4.39978 3.0e-5 0.000349 0.001079 +P 1.46058 4.39392 7.32694 -0.000409 0.002316 -0.002251 +P 16.1049 13.18851 13.16974 0.00103 2.5e-5 0.001346 +P 13.17536 16.101 13.16185 -0.000831 -0.000136 0.002059 +P 13.1864 13.19948 16.11716 -0.000507 8.9e-5 0.002139 +P 16.0837 4.39112 4.41743 0.000109 0.000598 -0.000385 +P 4.37944 16.09921 4.40585 0.001411 -0.000619 -0.000321 +P 4.36179 4.37488 16.11716 -8.9e-5 0.000507 0.002139 +P 13.18931 4.37196 1.45449 -0.001081 0.001081 -0.000427 +P 13.17016 1.47757 4.41743 -0.000598 -0.000109 -0.000385 +P 4.37471 13.18657 1.46054 0.001476 -0.001476 0.00088 +P 1.46207 13.18183 4.40585 0.000619 -0.001411 -0.000321 +P 4.37276 1.45637 13.16974 -2.5e-5 -0.00103 0.001346 +P 1.46028 4.38592 13.16185 0.000136 0.000831 0.002059 +P 16.0937 16.10313 10.244 -0.001901 -0.002578 0.00057 +P 16.13154 10.26195 16.1237 -0.003415 -0.000244 -0.000572 +P 10.25355 16.11257 16.09917 -0.000461 -0.002143 -0.000166 +P 16.13438 7.30447 1.44455 -0.003034 0.000923 0.002384 +P 16.07816 1.48312 7.33336 -0.001893 0.001893 -0.001427 +P 7.30074 16.1094 1.46515 0.000904 -0.002195 0.001297 +P 1.45666 16.10461 7.32854 0.00166 -0.00166 -0.001816 +P 7.29933 1.42974 16.1237 0.000244 0.003415 -0.000572 +P 1.4487 7.30773 16.09917 0.002143 0.000461 -0.000166 +P 10.2568 1.4269 1.44455 -0.000923 0.003034 0.002384 +P 1.45187 10.26053 1.46515 0.002195 -0.000904 0.001297 +P 1.45815 1.46758 10.244 0.002578 0.001901 0.00057 +P 16.09626 16.10678 4.40482 -0.000301 -0.00038 -0.001542 +P 16.1031 4.38264 16.08983 -5.4e-5 0.000207 0.000745 +P 16.10349 13.18396 1.47712 -0.00085 0.000309 -0.000625 +P 4.38022 16.10316 16.09869 -5.0e-6 -0.000207 4.5e-5 +P 13.17681 16.11457 1.48191 0.00021 -0.001238 -0.000798 +P 16.09621 1.46506 13.16715 0.000135 -0.000135 0.001581 +P 13.17863 1.45818 16.08983 -0.000207 5.4e-5 0.000745 +P 1.45882 16.10246 13.17411 0.000525 -0.000525 0.000449 +P 1.45812 13.18105 16.09869 0.000207 5.0e-6 4.5e-5 +P 4.37732 1.45779 1.47712 -0.000309 0.00085 -0.000625 +P 1.4467 4.38446 1.48191 0.001238 -0.00021 -0.000798 +P 1.4545 1.46502 4.40482 0.00038 0.000301 -0.001542 +P 16.09829 16.10486 16.1025 9.1e-5 0.000166 0.001295 +P 16.09606 1.46521 1.47346 0.000181 -0.000181 -0.000741 +P 1.45847 16.1028 1.47213 -0.0001 0.0001 -0.000663 +P 1.45642 1.46298 16.1025 -0.000166 -9.1e-5 0.001295 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35499319 stress="-6.82714 0.33104 0.00878 0.33104 -6.82714 -0.00878 0.00878 -0.00878 -4.9131" pbc="T T T" +In 8.82259 8.73869 7.96639 0.003806 -0.003806 0.017572 +In 11.67861 11.67394 8.77934 -0.016874 -0.012836 0.00249 +In 11.82514 8.8125 11.86622 -0.003039 -0.011882 0.004743 +In 8.7602 11.76256 11.80826 -0.007477 0.010802 0.010194 +In 11.83138 8.8195 5.66863 -0.005698 -0.004173 0.006899 +In 11.5596 6.00167 8.85701 0.033016 -0.033016 -0.010692 +In 8.80195 11.78739 5.74697 -0.001839 -0.003 0.003039 +In 8.74878 5.73614 11.86622 0.011882 0.003039 0.004743 +In 5.85786 11.70341 8.82773 -0.007095 0.007095 0.001994 +In 5.79872 8.80107 11.80826 -0.010802 0.007477 0.010194 +In 8.74178 5.7299 5.66863 0.004173 0.005698 0.006899 +In 5.77389 8.75933 5.74697 0.003 0.001839 0.003039 +In 5.88734 5.88267 8.77934 0.012836 0.016874 0.00249 +In 14.63266 8.78439 8.77954 -0.001245 0.000283 0.002658 +In 8.77974 14.63394 8.78164 -0.000255 0.001538 0.001969 +In 8.79293 8.76835 14.66156 -0.002829 0.002829 0.000237 +In 8.78032 8.78095 2.89183 -0.000473 0.000473 -0.00149 +In 8.77688 2.92862 8.77954 -0.000283 0.001245 0.002658 +In 2.92734 8.78153 8.78164 -0.001538 0.000255 0.001969 +In 14.64511 11.72626 11.71016 0.001256 -0.003057 0.002579 +In 11.70926 14.63466 11.70715 4.1e-5 0.002723 -0.000403 +In 11.71415 11.7356 14.67409 0.002546 -0.002611 0.00064 +In 14.63064 11.71464 5.85914 0.000363 -0.000441 -0.001333 +In 11.7101 14.63753 5.86154 -0.000702 0.000141 -0.000624 +In 14.62277 5.85734 11.70415 -0.002398 0.002977 -0.000331 +In 11.71256 5.84871 14.67467 -0.000862 0.000862 -0.001007 +In 5.84409 14.63907 11.71179 0.001097 -0.000202 -0.00063 +In 5.84308 11.71819 14.65929 0.003093 -0.003093 -0.003173 +In 14.60694 5.84041 5.88817 0.003905 0.003624 -0.004011 +In 11.7243 11.73934 2.89032 0.000951 -0.000137 0.000753 +In 11.70393 2.9385 11.70415 -0.002977 0.002398 -0.000331 +In 5.84811 14.64065 5.86544 0.000917 0.000653 -0.001124 +In 5.82568 5.84713 14.67409 0.002611 -0.002546 0.00064 +In 2.92221 11.71719 11.71179 0.000202 -0.001097 -0.00063 +In 11.71895 5.84232 2.89515 4.2e-5 -4.2e-5 0.000377 +In 11.72086 2.95433 5.88817 -0.003624 -0.003905 -0.004011 +In 5.84311 11.71817 2.90413 0.000427 -0.000427 0.00147 +In 2.92062 11.71317 5.86544 -0.000653 -0.000917 -0.001124 +In 5.83501 2.91617 11.71016 0.003057 -0.001256 0.002579 +In 2.92662 5.85201 11.70715 -0.002723 -4.1e-5 -0.000403 +In 5.82193 5.83698 2.89032 0.000137 -0.000951 0.000753 +In 5.84664 2.93064 5.85914 0.000441 -0.000363 -0.001333 +In 2.92375 5.85117 5.86154 -0.000141 0.000702 -0.000624 +In 14.62673 14.63449 8.79092 -0.007829 -0.008238 0.002775 +In 14.68887 8.77378 14.69 -0.006672 0.005077 -0.006146 +In 8.77498 14.66175 14.65747 0.000465 -0.001065 -0.000927 +In 14.69421 8.79242 2.87666 -0.004046 -0.002112 0.003808 +In 14.59425 2.96702 8.76797 0.002455 -0.002455 0.004196 +In 8.78663 14.66844 2.90573 -0.00149 -0.0027 0.002365 +In 8.78749 2.8724 14.69 -0.005077 0.006672 -0.006146 +In 2.92674 14.63453 8.77945 -0.001047 0.001047 0.002375 +In 2.89952 8.7863 14.65747 0.001065 -0.000465 -0.000927 +In 8.76885 2.86707 2.87666 0.002112 0.004046 0.003808 +In 2.89283 8.77464 2.90573 0.0027 0.00149 0.002365 +In 2.92679 2.93454 8.79092 0.008238 0.007829 0.002775 +In 17.55804 11.7117 8.78513 0.000288 -0.000501 0.000699 +In 17.55766 8.78428 11.70804 4.8e-5 -0.000369 -0.000713 +In 11.70169 0.00575 8.78667 0.000604 0.000601 0.000242 +In 8.77699 0.00361 11.70804 0.000369 -4.8e-5 -0.000713 +In 11.72316 8.78601 0.00124 -0.001843 -0.000129 -0.000385 +In 8.77889 11.72216 17.5595 0.000874 -0.001497 -0.000634 +In 17.55644 8.78207 5.85796 -0.000191 -0.000591 0.001145 +In 17.55553 5.85959 8.78667 -0.000601 -0.000604 0.000242 +In 8.77921 0.00484 5.85796 0.000591 0.000191 0.001145 +In 5.84957 0.00323 8.78513 0.000501 -0.000288 0.000699 +In 8.77526 5.83812 0.00124 0.000129 0.001843 -0.000385 +In 5.83911 8.78239 17.5595 0.001497 -0.000874 -0.000634 +In 14.6392 14.64797 14.63223 0.00023 -2.4e-5 0.000862 +In 14.63894 14.64614 2.9374 -0.00039 -0.000115 -0.001101 +In 14.63291 2.92836 14.62653 -0.000339 0.000339 0.000601 +In 2.92099 14.64028 14.63613 0.000344 -0.000344 -0.000327 +In 14.6374 2.92387 2.94446 -0.000674 0.000674 -0.000554 +In 2.91931 14.64196 2.93703 0.000488 -0.000488 -0.00055 +In 2.9133 2.92208 14.63223 2.4e-5 -0.00023 0.000862 +In 2.91513 2.92233 2.9374 0.000115 0.00039 -0.001101 +In 0.00151 14.64764 11.70524 0.000376 -0.001226 0.000521 +In 0.0026 11.71974 14.62963 -0.000445 -0.000249 0.000618 +In 14.63213 0.00973 11.70109 -0.001362 0.000858 0.000214 +In 14.65021 11.72566 0.0027 -0.001459 -0.000145 0.000778 +In 11.71341 0.0029 14.62386 -0.000698 0.0005 0.000177 +In 11.71911 14.66347 0.00595 -0.00075 -0.001475 0.000302 +In 17.55591 14.64241 5.86585 0.000378 -0.000711 -0.000973 +In 14.6331 0.00693 5.86833 -0.000576 0.000857 -0.000942 +In 17.55837 5.84787 14.62386 -0.0005 0.000698 0.000177 +In 14.65324 5.84078 0.00407 -0.002116 0.001464 -0.001075 +In 0.00121 11.72048 2.94149 -0.000579 -0.001063 -0.000714 +In 5.84154 17.55867 14.62963 0.000249 0.000445 0.000618 +In 5.84176 14.64619 0.00374 0.001191 -0.001841 -0.000853 +In 11.71457 0.0096 2.95216 -0.000744 -0.000704 -0.00077 +In 17.55154 2.92915 11.70109 -0.000858 0.001362 0.000214 +In 11.72049 2.90803 0.00407 -0.001464 0.002116 -0.001075 +In 17.55168 5.8467 2.95216 0.000704 0.000744 -0.00077 +In 2.91364 17.55976 11.70524 0.001226 -0.000376 0.000521 +In 17.55435 2.92818 5.86833 -0.000857 0.000576 -0.000942 +In 2.91509 11.71952 0.00374 0.001841 -0.001191 -0.000853 +In 5.8408 17.56006 2.94149 0.001063 0.000579 -0.000714 +In 2.91886 0.00537 5.86585 0.000711 -0.000378 -0.000973 +In 5.83561 2.91107 0.0027 0.000145 0.001459 0.000778 +In 2.8978 5.84216 0.00595 0.001475 0.00075 0.000302 +In 17.54826 0.01301 8.78414 -0.000252 0.000252 0.002736 +In 0.02058 8.78363 0.00293 -0.002044 0.000162 -0.00065 +In 8.77765 17.54069 0.00293 -0.000162 0.002044 -0.00065 +In 17.55625 0.00502 14.63534 0.000352 -0.000352 0.000481 +In 17.56004 14.64261 0.00481 0.000103 4.0e-5 -0.000405 +In 14.63665 0.00547 0.00545 -0.000154 0.000184 -0.000298 +In 17.55785 0.00343 2.93648 -0.000245 0.000245 -0.001301 +In 17.55581 2.92462 0.00545 -0.000184 0.000154 -0.000298 +In 2.91867 0.00124 0.00481 -4.0e-5 -0.000103 -0.000405 +P 9.32278 8.23849 10.27459 0.01563 -0.01563 -0.049221 +P 10.28791 10.29547 10.46218 -0.042426 -0.012722 0.009133 +P 10.39177 7.16951 6.91472 0.011886 -0.011886 -0.000557 +P 7.20511 10.35617 7.11751 -0.00436 0.00436 0.002578 +P 7.2658 7.27337 10.46218 0.012722 0.042426 0.009133 +P 13.15852 10.23046 7.29948 0.004004 0.000938 -0.002711 +P 13.16102 7.36346 10.27342 0.001448 -0.008472 -0.008785 +P 10.23545 13.16391 7.31164 -0.004657 0.005858 -0.005197 +P 10.25638 7.30489 13.21206 0.001278 -0.001278 0.018358 +P 7.32897 13.17189 10.2648 -0.005894 0.00345 -0.005443 +P 7.31423 10.24705 13.22201 -0.00516 0.00516 0.00718 +P 10.25062 10.26749 4.33041 -0.001876 -0.001473 -0.000932 +P 10.19781 4.40026 10.27342 0.008472 -0.001448 -0.008785 +P 4.38938 10.2323 10.2648 -0.00345 0.005894 -0.005443 +P 7.29378 7.31065 4.33041 0.001473 0.001876 -0.000932 +P 7.33081 4.40276 7.29948 -0.000938 -0.004004 -0.002711 +P 4.39737 7.32582 7.31164 -0.005858 0.004657 -0.005197 +P 13.15449 13.15505 10.23859 -0.006249 -0.005911 -1.8e-5 +P 13.26156 10.2999 13.27825 -0.00821 -0.010162 -0.007518 +P 10.25764 13.21198 13.21938 0.002889 0.007186 0.006122 +P 13.25763 7.2886 4.29745 -0.004781 0.005183 0.004194 +P 13.08764 4.47363 7.39021 0.013232 -0.013232 -0.014399 +P 7.29406 13.22005 4.34084 0.004058 -0.004134 0.003565 +P 4.40329 13.15799 7.33245 -0.003675 0.003675 -0.003679 +P 7.26137 4.29972 13.27825 0.010162 0.00821 -0.007518 +P 4.3493 7.30364 13.21938 -0.007186 -0.002889 0.006122 +P 10.27268 4.30364 4.29745 -0.005183 0.004781 0.004194 +P 4.34123 10.26721 4.34084 0.004134 -0.004058 0.003565 +P 4.40623 4.40678 10.23859 0.005911 0.006249 -1.8e-5 +P 16.09247 10.24961 10.24523 0.003204 -0.000315 -0.000763 +P 10.24076 16.09646 10.2466 -0.000652 0.001762 -0.001224 +P 10.24943 10.25219 16.11213 -0.000459 -0.000615 0.001206 +P 16.09137 7.31889 7.31948 -0.000428 0.00014 0.001101 +P 13.17111 13.17825 4.39205 9.2e-5 -0.000371 -0.000339 +P 13.16335 4.39792 13.17731 0.000651 -0.000651 0.001509 +P 7.31632 16.1007 7.32366 -0.000198 -0.001699 0.000401 +P 7.30908 7.31184 16.11213 0.000615 0.000459 0.001206 +P 4.38754 13.17374 13.17828 -0.000478 0.000478 -0.001433 +P 10.24945 7.31183 1.44788 -0.001693 0.001693 0.001957 +P 7.30877 10.25251 1.45057 0.000845 -0.000845 0.000855 +P 10.24239 1.46991 7.31948 -0.00014 0.000428 0.001101 +P 7.31166 1.46881 10.24523 0.000315 -0.003204 -0.000763 +P 1.46057 10.24496 7.32366 0.001699 0.000198 0.000401 +P 1.46481 7.32052 10.2466 -0.001762 0.000652 -0.001224 +P 4.38302 4.39016 4.39205 0.000371 -9.2e-5 -0.000339 +P 16.09249 13.17462 7.32417 0.001497 -0.002607 -0.003318 +P 13.16723 16.10073 7.32686 -0.001708 9.6e-5 -0.002641 +P 16.09595 7.31712 13.1691 0.001722 5.0e-6 -0.000653 +P 13.1926 7.31317 16.11837 -0.002882 3.1e-5 0.00117 +P 7.31254 16.10166 13.17066 -0.000208 0.001 -0.001594 +P 7.31023 13.18828 16.10782 -0.000332 -0.002687 0.000289 +P 16.1 10.25217 4.39552 0.001691 0.000175 0.000274 +P 16.08661 4.39584 10.24264 -0.002181 0.002202 0.001003 +P 10.2444 16.10144 4.39985 0.000222 0.001237 0.000156 +P 10.24811 4.36867 16.11837 -3.1e-5 0.002882 0.00117 +P 4.38469 16.09984 10.24485 0.002509 -0.002141 7.3e-5 +P 4.373 10.25104 16.10782 0.002687 0.000332 0.000289 +P 13.18984 10.25431 1.45473 -0.004031 -0.000556 -0.000111 +P 10.2442 13.19668 1.44835 0.001218 -0.004043 0.000959 +P 13.16544 1.47467 10.24264 -0.002202 0.002181 0.001003 +P 10.24416 1.46532 13.1691 -5.0e-6 -0.001722 -0.000653 +P 1.46144 13.17658 10.24485 0.002141 -0.002509 7.3e-5 +P 1.45962 10.24874 13.17066 -0.001 0.000208 -0.001594 +P 7.30696 4.37143 1.45473 0.000556 0.004031 -0.000111 +P 7.3091 1.46128 4.39552 -0.000175 -0.001691 0.000274 +P 4.3646 7.31707 1.44835 0.004043 -0.001218 0.000959 +P 4.38666 1.46879 7.32417 0.002607 -0.001497 -0.003318 +P 1.45984 7.31688 4.39985 -0.001237 -0.000222 0.000156 +P 1.46055 4.39405 7.32686 -9.6e-5 0.001708 -0.002641 +P 16.10492 13.18852 13.16983 0.000986 -0.000657 0.001311 +P 13.17532 16.10096 13.16195 -0.000957 0.000659 0.002388 +P 13.18638 13.19949 16.11724 -0.000383 -0.000465 0.001546 +P 16.08366 4.39121 4.41742 0.001099 -0.000499 -0.00145 +P 4.37953 16.09917 4.40584 0.001169 9.6e-5 -0.001391 +P 4.36179 4.37489 16.11724 0.000465 0.000383 0.001546 +P 13.18926 4.37201 1.45446 -0.001329 0.001329 -0.000351 +P 13.17007 1.47761 4.41742 0.000499 -0.001099 -0.00145 +P 4.3748 13.18647 1.46062 0.001201 -0.001201 -0.000307 +P 1.46211 13.18174 4.40584 -9.6e-5 -0.001169 -0.001391 +P 4.37275 1.45636 13.16983 0.000657 -0.000986 0.001311 +P 1.46031 4.38595 13.16195 -0.000659 0.000957 0.002388 +P 16.0935 16.1029 10.24409 -0.001125 -0.001651 -0.00059 +P 16.13129 10.26201 16.12361 -0.003242 -0.001716 -0.000658 +P 10.25357 16.11245 16.09915 -0.001332 -0.001835 -0.000288 +P 16.13418 7.30448 1.4447 -0.002984 0.001484 0.001587 +P 16.07804 1.48324 7.33335 -0.001064 0.001064 -0.002249 +P 7.30077 16.1093 1.46521 0.001685 -0.002065 0.000439 +P 1.45673 16.10454 7.3285 0.001127 -0.001127 -0.002095 +P 7.29927 1.42998 16.12361 0.001716 0.003242 -0.000658 +P 1.44882 7.30771 16.09915 0.001835 0.001332 -0.000288 +P 10.25679 1.42709 1.4447 -0.001484 0.002984 0.001587 +P 1.45197 10.26051 1.46521 0.002065 -0.001685 0.000439 +P 1.45838 1.46778 10.24409 0.001651 0.001125 -0.00059 +P 16.09624 16.10677 4.40475 -0.000331 -0.000538 -0.001896 +P 16.1031 4.38266 16.08987 -0.000569 0.000585 0.000547 +P 16.10345 13.18398 1.47708 -0.001014 -7.0e-6 -0.000913 +P 4.38022 16.10315 16.0987 0.000389 -0.000499 -0.000288 +P 13.17682 16.11451 1.48183 0.000189 -0.001292 -0.000783 +P 16.09622 1.46505 13.16725 -0.000347 0.000347 0.001402 +P 13.17862 1.45818 16.08987 -0.000585 0.000569 0.000547 +P 1.45883 16.10244 13.17414 0.000688 -0.000688 0.000642 +P 1.45812 13.18106 16.0987 0.000499 -0.000389 -0.000288 +P 4.3773 1.45783 1.47708 7.0e-6 0.001014 -0.000913 +P 1.44676 4.38446 1.48183 0.001292 -0.000189 -0.000783 +P 1.45451 1.46504 4.40475 0.000538 0.000331 -0.001896 +P 16.09829 16.10487 16.10256 6.3e-5 0.000191 0.001111 +P 16.09605 1.46523 1.47342 0.000273 -0.000273 -0.001116 +P 1.45847 16.10281 1.4721 -0.000121 0.000121 -0.001028 +P 1.45641 1.46298 16.10256 -0.000191 -6.3e-5 0.001111 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35585787 stress="-6.8047 0.29612 -0.01312 0.29612 -6.8047 0.01312 -0.01312 0.01312 -4.84242" pbc="T T T" +In 8.82485 8.73642 7.96611 -0.054145 0.054145 -0.024349 +In 11.67826 11.67415 8.77756 -0.032208 -0.027105 0.02219 +In 11.82465 8.80925 11.86692 -0.007184 0.008422 -0.002246 +In 8.75875 11.76502 11.81005 -0.00583 0.000952 0.004309 +In 11.83095 8.82023 5.66907 -0.008851 -0.01396 0.009392 +In 11.5636 5.99767 8.85491 0.027921 -0.027921 -0.005074 +In 8.80247 11.78682 5.7471 -0.010009 -0.00282 0.006902 +In 8.75202 5.73662 11.86692 -0.008422 0.007184 -0.002246 +In 5.85705 11.70422 8.8271 -0.006971 0.006971 0.008887 +In 5.79626 8.80253 11.81005 -0.000952 0.00583 0.004309 +In 8.74105 5.73032 5.66907 0.01396 0.008851 0.009392 +In 5.77445 8.7588 5.7471 0.00282 0.010009 0.006902 +In 5.88713 5.88301 8.77756 0.027105 0.032208 0.02219 +In 14.63277 8.78473 8.77965 -0.002616 -0.002208 0.002896 +In 8.77974 14.63412 8.78192 -0.000741 0.00099 7.8e-5 +In 8.7926 8.76868 14.66189 -0.00358 0.00358 -0.001112 +In 8.78026 8.78102 2.89189 -0.000688 0.000688 -0.002874 +In 8.77655 2.92851 8.77965 0.002208 0.002616 0.002896 +In 2.92715 8.78154 8.78192 -0.00099 0.000741 7.8e-5 +In 14.64562 11.7259 11.71029 -0.002948 -0.00275 0.003486 +In 11.70897 14.63526 11.7072 0.003451 -0.000497 -0.001822 +In 11.71411 11.73552 14.67447 0.005626 -0.004819 -0.002311 +In 14.6307 11.71455 5.85881 0.000935 0.001095 -0.000322 +In 11.71014 14.63758 5.86125 -0.002083 -0.000264 0.001511 +In 14.62259 5.85754 11.7046 -0.002064 0.003446 -0.004275 +In 11.71275 5.84852 14.67465 -0.001566 0.001566 0.000638 +In 5.84431 14.63891 11.71192 0.000214 0.000974 -0.002782 +In 5.84305 11.71822 14.65889 0.004581 -0.004581 -0.000293 +In 14.60723 5.84044 5.88799 0.005627 0.007991 -0.007534 +In 11.72449 11.73924 2.89053 -0.000622 -4.9e-5 0.000447 +In 11.70374 2.93869 11.7046 -0.003446 0.002064 -0.004275 +In 5.84812 14.64065 5.86541 0.00202 0.000296 -0.002551 +In 5.82576 5.84717 14.67447 0.004819 -0.005626 -0.002311 +In 2.92237 11.71697 11.71192 -0.000974 -0.000214 -0.002782 +In 11.71881 5.84246 2.89511 0.001087 -0.001087 0.001759 +In 11.72084 2.95405 5.88799 -0.007991 -0.005627 -0.007534 +In 5.84324 11.71803 2.90418 -0.000326 0.000326 0.003755 +In 2.92062 11.71316 5.86541 -0.000296 -0.00202 -0.002551 +In 5.83538 2.91565 11.71029 0.00275 0.002948 0.003486 +In 2.92601 5.8523 11.7072 0.000497 -0.003451 -0.001822 +In 5.82204 5.83679 2.89053 4.9e-5 0.000622 0.000447 +In 5.84673 2.93058 5.85881 -0.001095 -0.000935 -0.000322 +In 2.9237 5.85114 5.86125 0.000264 0.002083 0.001511 +In 14.62655 14.6342 8.79029 -0.013062 -0.013156 0.010753 +In 14.68856 8.77342 14.68972 -0.009609 0.012346 -0.008401 +In 8.77455 14.66171 14.65735 0.002851 -0.000443 0.000997 +In 14.69395 8.7929 2.87682 -0.005415 -0.00796 0.005873 +In 14.59436 2.96691 8.76809 0.004553 -0.004553 0.007037 +In 8.78701 14.66825 2.90584 -0.007255 -0.004565 0.00451 +In 8.78786 2.87271 14.68972 -0.012346 0.009609 -0.008401 +In 2.92668 14.6346 8.7796 -0.000765 0.000765 0.001568 +In 2.89956 8.78673 14.65735 0.000443 -0.002851 0.000997 +In 8.76837 2.86732 2.87682 0.00796 0.005415 0.005873 +In 2.89303 8.77426 2.90584 0.004565 0.007255 0.00451 +In 2.92708 2.93473 8.79029 0.013156 0.013062 0.010753 +In 17.5581 11.71158 8.78513 0.000978 0.000619 0.00014 +In 17.55771 8.78424 11.70794 -4.6e-5 -0.000178 -0.000323 +In 11.70177 0.00566 8.78669 0.000604 0.002118 -0.000378 +In 8.77704 0.00357 11.70794 0.000178 4.6e-5 -0.000323 +In 11.72281 8.78595 0.0013 -0.00046 4.7e-5 -0.000495 +In 8.77898 11.7219 17.55948 0.000145 -0.000307 -0.000122 +In 17.5565 8.78214 5.85811 -0.000418 -0.001441 0.001066 +In 17.55562 5.85951 8.78669 -0.002118 -0.000604 -0.000378 +In 8.77913 0.00478 5.85811 0.001441 0.000418 0.001066 +In 5.84969 0.00317 8.78513 -0.000619 -0.000978 0.00014 +In 8.77533 5.83846 0.0013 -4.7e-5 0.00046 -0.000495 +In 5.83938 8.78229 17.55948 0.000307 -0.000145 -0.000122 +In 14.63924 14.64797 14.63244 4.0e-6 -0.000156 -0.000101 +In 14.63885 14.64604 2.93722 0.000312 0.0007 0.000132 +In 14.63281 2.92847 14.62663 0.000992 -0.000992 0.000891 +In 2.92109 14.64018 14.6361 -0.000266 0.000266 -0.000112 +In 14.63743 2.92385 2.94425 -0.001591 0.001591 0.000916 +In 2.91927 14.64201 2.93685 0.001639 -0.001639 0.000812 +In 2.9133 2.92203 14.63244 0.000156 -4.0e-6 -0.000101 +In 2.91523 2.92242 2.93722 -0.0007 -0.000312 0.000132 +In 0.00175 14.64738 11.70536 -0.000916 -0.000142 -0.001022 +In 0.00268 11.71958 14.62971 -0.00153 0.00064 0.001082 +In 14.63191 0.00985 11.70127 -0.000332 0.000316 -0.00148 +In 14.64996 11.7256 0.0029 -0.000288 -0.000122 -8.1e-5 +In 11.71325 0.00308 14.62398 7.4e-5 -0.001137 2.6e-5 +In 11.71911 14.6633 0.00602 -0.002396 -0.001059 0.000597 +In 17.55596 14.64242 5.86564 0.000626 -0.001411 -0.000183 +In 14.63314 0.00687 5.86819 -0.001367 0.001761 -0.00064 +In 17.55819 5.84802 14.62398 0.001137 -7.4e-5 2.6e-5 +In 14.65302 5.8409 0.00387 -0.001428 0.001684 0.000529 +In 0.00101 11.7204 2.94125 0.001671 -0.000976 0.000724 +In 5.84169 17.55859 14.62971 -0.00064 0.00153 0.001082 +In 5.84185 14.64601 0.00349 0.001295 -0.001706 0.001378 +In 11.71462 0.00941 2.95193 -0.002237 0.000499 0.000891 +In 17.55143 2.92936 11.70127 -0.000316 0.000332 -0.00148 +In 11.72037 2.90826 0.00387 -0.001684 0.001428 0.000529 +In 17.55187 5.84665 2.95193 -0.000499 0.002237 0.000891 +In 2.9139 17.55952 11.70536 0.000142 0.000916 -0.001022 +In 17.5544 2.92813 5.86819 -0.001761 0.001367 -0.00064 +In 2.91527 11.71942 0.00349 0.001706 -0.001295 0.001378 +In 5.84088 17.56026 2.94125 0.000976 -0.001671 0.000724 +In 2.91885 0.00532 5.86564 0.001411 -0.000626 -0.000183 +In 5.83568 2.91131 0.0029 0.000122 0.000288 -8.1e-5 +In 2.89798 5.84216 0.00602 0.001059 0.002396 0.000597 +In 17.54825 0.01302 8.78375 -0.00018 0.00018 0.007928 +In 0.02045 8.78359 0.00284 -0.002238 0.000842 0.000391 +In 8.77769 17.54083 0.00284 -0.000842 0.002238 0.000391 +In 17.55631 0.00497 14.63548 0.000285 -0.000285 -0.000315 +In 17.56003 14.64261 0.00477 0.000386 -0.000178 -0.000471 +In 14.6366 0.00543 0.00544 0.000186 0.000662 -0.000121 +In 17.55785 0.00342 2.93625 -0.000394 0.000394 6.4e-5 +In 17.55584 2.92468 0.00544 -0.000662 -0.000186 -0.000121 +In 2.91867 0.00124 0.00477 0.000178 -0.000386 -0.000471 +P 9.32418 8.23709 10.2706 0.029429 -0.029429 -0.001796 +P 10.28199 10.29188 10.46365 -0.016073 0.006618 0.004165 +P 10.39129 7.16999 6.91796 0.037167 -0.037167 -0.037738 +P 7.20375 10.35753 7.11854 0.029075 -0.029075 0.004003 +P 7.26939 7.27928 10.46365 -0.006618 0.016073 0.004165 +P 13.15865 10.23055 7.29939 0.005186 2.4e-5 -0.002738 +P 13.16046 7.36305 10.27286 0.007152 -0.011568 -0.010365 +P 10.23503 13.16407 7.31148 -0.003999 0.009754 -0.007822 +P 10.25617 7.3051 13.2126 0.0038 -0.0038 0.02791 +P 7.3287 13.17188 10.26438 -0.008025 0.007102 -0.00397 +P 7.31426 10.24702 13.22186 -0.009578 0.009578 0.015303 +P 10.25039 10.26738 4.33047 -0.000185 -0.0018 -0.001954 +P 10.19823 4.40081 10.27286 0.011568 -0.007152 -0.010365 +P 4.38939 10.23257 10.26438 -0.007102 0.008025 -0.00397 +P 7.29389 7.31089 4.33047 0.0018 0.000185 -0.001954 +P 7.33073 4.40262 7.29939 -2.4e-5 -0.005186 -0.002738 +P 4.3972 7.32625 7.31148 -0.009754 0.003999 -0.007822 +P 13.15314 13.15356 10.23917 -0.0001 0.001404 -0.004747 +P 13.26028 10.29945 13.27701 -0.002698 -0.012733 -0.002007 +P 10.25821 13.21225 13.21967 0.001193 0.009255 0.007575 +P 13.25689 7.2887 4.29817 -0.001843 0.007829 0.001139 +P 13.08872 4.47256 7.38885 0.017001 -0.017001 -0.015446 +P 7.29411 13.21947 4.34153 0.007133 -0.000225 -0.001905 +P 4.40302 13.15826 7.33205 -0.006169 0.006169 -0.002112 +P 7.26182 4.30099 13.27701 0.012733 0.002698 -0.002007 +P 4.34902 7.30307 13.21967 -0.009255 -0.001193 0.007575 +P 10.27258 4.30439 4.29817 -0.007829 0.001843 0.001139 +P 4.34181 10.26717 4.34153 0.000225 -0.007133 -0.001905 +P 4.40771 4.40813 10.23917 -0.001404 0.0001 -0.004747 +P 16.0926 10.24952 10.24519 0.004055 -0.000115 -0.00052 +P 10.24078 16.09658 10.24652 -0.001374 0.002403 -0.001007 +P 10.2494 10.25209 16.11202 -0.000614 -0.000328 0.00239 +P 16.09124 7.31881 7.3196 3.4e-5 0.001351 0.001731 +P 13.17105 13.1782 4.39202 0.00118 -7.1e-5 -0.000221 +P 13.16329 4.39799 13.17735 0.000945 -0.000945 0.001948 +P 7.31629 16.10057 7.32367 0.000244 -0.00101 0.001141 +P 7.30919 7.31187 16.11202 0.000328 0.000614 0.00239 +P 4.38758 13.17369 13.17808 -0.000842 0.000842 -0.000458 +P 10.24935 7.31192 1.44796 -0.002024 0.002024 0.002389 +P 7.30879 10.25248 1.45057 0.001361 -0.001361 0.000717 +P 10.24246 1.47003 7.3196 -0.001351 -3.4e-5 0.001731 +P 7.31176 1.46868 10.24519 0.000115 -0.004055 -0.00052 +P 1.46071 10.24499 7.32367 0.00101 -0.000244 0.001141 +P 1.46469 7.32049 10.24652 -0.002403 0.001374 -0.001007 +P 4.38307 4.39023 4.39202 7.1e-5 -0.00118 -0.000221 +P 16.09253 13.17438 7.32402 0.001736 -0.002486 -0.004001 +P 13.16702 16.10078 7.32674 -0.000743 -0.000405 -0.003258 +P 16.09596 7.31719 13.16898 0.002218 -0.000244 -4.9e-5 +P 13.19227 7.31333 16.11828 -0.002373 -0.001028 0.001777 +P 7.31257 16.10169 13.17054 -0.000327 0.001484 -0.001558 +P 7.31036 13.18796 16.10773 -0.001401 -0.00214 0.000416 +P 16.09998 10.25208 4.39561 0.002833 0.000718 -0.000454 +P 16.08633 4.39611 10.2426 -0.00168 0.001841 0.002984 +P 10.24434 16.10138 4.39997 0.00113 0.003315 -0.001329 +P 10.24795 4.36901 16.11828 0.001028 0.002373 0.001777 +P 4.3849 16.09963 10.24485 0.002472 -0.001115 0.000829 +P 4.37331 10.25092 16.10773 0.00214 0.001401 0.000416 +P 13.18954 10.25422 1.45479 -0.004114 -0.000453 -0.001016 +P 10.24423 13.19631 1.44851 0.00216 -0.003513 -0.000192 +P 13.16516 1.47495 10.2426 -0.001841 0.00168 0.002984 +P 10.24408 1.46531 13.16898 0.000244 -0.002218 -4.9e-5 +P 1.46164 13.17638 10.24485 0.001115 -0.002472 0.000829 +P 1.45959 10.24871 13.17054 -0.001484 0.000327 -0.001558 +P 7.30705 4.37173 1.45479 0.000453 0.004114 -0.001016 +P 7.3092 1.4613 4.39561 -0.000718 -0.002833 -0.000454 +P 4.36496 7.31704 1.44851 0.003513 -0.00216 -0.000192 +P 4.3869 1.46874 7.32402 0.002486 -0.001736 -0.004001 +P 1.4599 7.31693 4.39997 -0.003315 -0.00113 -0.001329 +P 1.4605 4.39426 7.32674 0.000405 0.000743 -0.003258 +P 16.10494 13.18854 13.16999 0.00089 -0.001749 0.001267 +P 13.17527 16.1009 13.1621 -0.001177 0.001962 0.002926 +P 13.18636 13.1995 16.11738 -0.000206 -0.001351 0.000599 +P 16.0836 4.39135 4.41739 0.0027 -0.002258 -0.003181 +P 4.37968 16.0991 4.40583 0.000747 0.001283 -0.00312 +P 4.36178 4.37492 16.11738 0.001351 0.000206 0.000599 +P 13.18918 4.37209 1.45441 -0.001758 0.001758 -0.000211 +P 13.16992 1.47767 4.41739 0.002258 -0.0027 -0.003181 +P 4.37495 13.18633 1.46073 0.000733 -0.000733 -0.002225 +P 1.46217 13.18159 4.40583 -0.001283 -0.000747 -0.00312 +P 4.37274 1.45633 13.16999 0.001749 -0.00089 0.001267 +P 1.46037 4.38601 13.1621 -0.001962 0.001177 0.002926 +P 16.09316 16.10253 10.24423 0.0001 -0.000145 -0.002444 +P 16.13089 10.2621 16.12347 -0.002991 -0.004075 -0.000789 +P 10.2536 16.11226 16.09911 -0.002767 -0.001321 -0.000471 +P 16.13386 7.3045 1.44494 -0.002906 0.002421 0.000297 +P 16.07784 1.48344 7.33334 0.000277 -0.000277 -0.003569 +P 7.30082 16.10914 1.4653 0.002936 -0.001822 -0.000941 +P 1.45685 16.10443 7.32842 0.000237 -0.000237 -0.002536 +P 7.29918 1.43039 16.12347 0.004075 0.002991 -0.000789 +P 1.44902 7.30767 16.09911 0.001321 0.002767 -0.000471 +P 10.25677 1.42741 1.44494 -0.002421 0.002906 0.000297 +P 1.45213 10.26046 1.4653 0.001822 -0.002936 -0.000941 +P 1.45875 1.46811 10.24423 0.000145 -0.0001 -0.002444 +P 16.0962 16.10676 4.40463 -0.000393 -0.000781 -0.002475 +P 16.1031 4.38268 16.08993 -0.001416 0.001206 0.000253 +P 16.10339 13.18401 1.47702 -0.001302 -0.000497 -0.001378 +P 4.38021 16.10315 16.09872 0.000997 -0.000948 -0.000808 +P 13.17682 16.11442 1.48171 0.000141 -0.00137 -0.000759 +P 16.09624 1.46503 13.1674 -0.001142 0.001142 0.001112 +P 13.17859 1.45818 16.08993 -0.001206 0.001416 0.000253 +P 1.45886 16.10242 13.17418 0.000935 -0.000935 0.000959 +P 1.45813 13.18107 16.09872 0.000948 -0.000997 -0.000808 +P 4.37726 1.45789 1.47702 0.000497 0.001302 -0.001378 +P 1.44686 4.38445 1.48171 0.00137 -0.000141 -0.000759 +P 1.45451 1.46507 4.40463 0.000781 0.000393 -0.002475 +P 16.09829 16.10489 16.10266 4.0e-6 0.000249 0.000836 +P 16.09603 1.46524 1.47336 0.000413 -0.000413 -0.001727 +P 1.45846 16.10281 1.47204 -0.000172 0.000172 -0.00162 +P 1.45639 1.46298 16.10266 -0.000249 -4.0e-6 0.000836 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.6454412 stress="-6.51884 0.73471 0.0 0.73471 -7.16315 0.0 0.0 0.0 -6.25803" pbc="T T T" +In 10.40938 10.34457 10.42412 0.03257 0.046641 0.021833 +In 10.42852 7.24547 7.1556 -0.049962 0.022893 0.012528 +In 7.13275 10.31581 7.1556 0.049962 -0.022893 0.012528 +In 7.15189 7.2167 10.42412 -0.03257 -0.046641 0.021833 +In 13.17429 10.26403 7.32922 -0.01029 -0.001685 0.002257 +In 13.18873 7.3318 10.25057 -0.004579 -0.0031 0.004493 +In 10.25524 13.13635 7.34883 -0.001825 -0.0027 -0.007201 +In 10.24497 7.31074 13.22021 -0.000259 -0.001948 -0.001183 +In 7.34361 13.16613 10.24494 -0.006419 -0.000208 0.007993 +In 7.3163 10.25053 13.22021 0.000259 0.001948 -0.001183 +In 10.2443 10.23792 4.38757 0.001123 0.007419 0.001294 +In 10.21767 4.39514 10.24494 0.006419 0.000208 0.007993 +In 4.37255 10.22948 10.25057 0.004579 0.0031 0.004493 +In 7.31698 7.32336 4.38757 -0.001123 -0.007419 0.001294 +In 7.30604 4.42492 7.34883 0.001825 0.0027 -0.007201 +In 4.38698 7.29725 7.32922 0.01029 0.001685 0.002257 +In 13.24957 13.24444 10.2559 0.009453 0.009087 0.02294 +In 13.21354 10.25883 13.21785 -0.001457 0.01328 -0.004896 +In 10.25545 13.19261 13.19699 0.007968 -0.001749 -0.00451 +In 13.2539 7.30544 4.30347 0.003583 -0.017397 -0.00401 +In 13.17656 4.38608 7.31258 -0.004649 0.006248 -0.004476 +In 7.32265 13.19607 4.35592 -0.010226 -0.001944 -4.2e-5 +In 4.38472 13.17519 7.31258 0.004649 -0.006248 -0.004476 +In 7.30583 4.36867 13.19699 -0.007968 0.001749 -0.00451 +In 4.34774 7.30244 13.21785 0.001457 -0.01328 -0.004896 +In 10.23863 4.3652 4.35592 0.010226 0.001944 -4.2e-5 +In 4.30737 10.25583 4.30347 -0.003583 0.017397 -0.00401 +In 4.3117 4.31684 10.2559 -0.009453 -0.009087 0.02294 +In 16.10107 10.25118 10.25007 -0.00335 -0.000265 -0.000145 +In 10.24979 16.09779 10.24854 -5.2e-5 -0.001894 0.000953 +In 10.2516 10.25201 16.11427 -0.000479 0.000188 -0.005371 +In 16.09761 7.31606 7.31472 -0.001224 -0.001996 0.001205 +In 13.17195 13.17399 4.39505 -0.001139 -0.000469 -0.000876 +In 13.16982 4.39037 13.17175 -0.000115 4.3e-5 -0.000446 +In 7.31908 16.09177 7.31805 -0.001139 0.000647 0.00111 +In 7.30968 7.30927 16.11427 0.000479 -0.000188 -0.005371 +In 4.39146 13.17091 13.17175 0.000115 -4.3e-5 -0.000446 +In 10.24987 7.31267 1.46679 -0.001122 -0.001681 -0.001077 +In 7.31141 10.24861 1.46679 0.001122 0.001681 -0.001077 +In 10.2422 1.46951 7.31805 0.001139 -0.000647 0.00111 +In 7.31148 1.46348 10.24854 5.2e-5 0.001894 0.000953 +In 1.46367 10.24521 7.31472 0.001224 0.001996 0.001205 +In 1.4602 7.3101 10.25007 0.00335 0.000265 -0.000145 +In 4.38932 4.38728 4.39505 0.001139 0.000469 -0.000876 +In 16.1083 13.17826 7.31191 -0.00088 -0.003159 0.003078 +In 13.16292 16.09616 7.3138 -0.001683 0.000395 0.000361 +In 16.10378 7.31387 13.17457 -0.001707 -0.000958 -0.002556 +In 13.17764 7.31626 16.10909 -0.002332 -0.000213 -0.002849 +In 7.31793 16.09588 13.1685 -0.001987 -0.000125 -0.001621 +In 7.32042 13.18218 16.10975 -0.000359 -0.002982 -0.002502 +In 16.10842 10.25271 4.38807 -0.001212 -0.001225 0.001092 +In 16.10021 4.38698 10.24601 -0.00037 0.000932 0.000878 +In 10.24566 16.09432 4.39961 1.6e-5 0.001336 -0.001041 +In 10.24085 4.3791 16.10975 0.000359 0.002982 -0.002502 +In 4.39643 16.09194 10.24382 -0.000856 0.001053 0.003635 +In 4.38364 10.24501 16.10909 0.002332 0.000213 -0.002849 +In 13.17457 10.25386 1.46183 -0.001278 0.0001 -0.000717 +In 10.25078 13.17766 1.46319 -0.002145 -0.000197 -0.000512 +In 13.16485 1.46934 10.24382 0.000856 -0.001053 0.003635 +In 10.24334 1.4654 13.1685 0.001987 0.000125 -0.001621 +In 1.46106 13.1743 10.24601 0.00037 -0.000932 0.000878 +In 1.45749 10.24741 13.17457 0.001707 0.000958 -0.002556 +In 7.3105 4.38362 1.46319 0.002145 0.000197 -0.000512 +In 7.31562 1.46696 4.39961 -1.6e-5 -0.001336 -0.001041 +In 4.38671 7.30742 1.46183 0.001278 -0.0001 -0.000717 +In 4.39835 1.46511 7.3138 0.001683 -0.000395 0.000361 +In 1.45285 7.30856 4.38807 0.001212 0.001225 0.001092 +In 1.45297 4.38301 7.31191 0.00088 0.003159 0.003078 +In 16.11058 13.18114 13.1802 -0.005838 0.000443 -0.003041 +In 13.17263 16.11011 13.1773 0.003286 -0.004383 -0.002288 +In 13.17829 13.18617 16.10351 -0.000704 -0.003651 -0.004521 +In 16.09964 4.37599 4.38685 -0.003407 0.005598 -0.000463 +In 4.39187 16.09698 4.39101 0.001205 -0.002048 6.7e-5 +In 4.38299 4.37511 16.10351 0.000704 0.003651 -0.004521 +In 13.17281 4.37873 1.45366 0.002448 0.001939 0.003964 +In 13.16941 1.46429 4.39101 -0.001205 0.002048 6.7e-5 +In 4.38847 13.18254 1.45366 -0.002448 -0.001939 0.003964 +In 1.46163 13.18529 4.38685 0.003407 -0.005598 -0.000463 +In 4.38864 1.45117 13.1773 -0.003286 0.004383 -0.002288 +In 1.4507 4.38014 13.1802 0.005838 -0.000443 -0.003041 +In 16.11519 16.122 10.24979 -0.00068 -0.00096 0.012418 +In 16.10167 10.25368 16.10283 -0.00096 0.005962 -0.00168 +In 10.24717 16.10541 16.10069 0.004493 -0.00082 -0.00066 +In 16.1251 7.30737 1.43704 0.000239 -0.008488 0.000519 +In 16.0916 1.45958 7.3142 0.000853 0.000301 -0.000296 +In 7.31498 16.11356 1.46003 -0.001838 -0.000835 0.001313 +In 1.46968 16.10169 7.3142 -0.000853 -0.000301 -0.000296 +In 7.3141 1.45586 16.10069 -0.004493 0.00082 -0.00066 +In 1.4596 7.3076 16.10283 0.00096 -0.005962 -0.00168 +In 10.24629 1.44771 1.46003 0.001838 0.000835 0.001313 +In 1.43617 10.2539 1.43704 -0.000239 0.008488 0.000519 +In 1.44609 1.43928 10.24979 0.00068 0.00096 0.012418 +In 16.09488 16.10308 4.39076 0.001344 1.3e-5 -6.2e-5 +In 16.09518 4.38307 16.09842 0.002008 3.0e-6 0.001732 +In 16.09647 13.18017 1.4666 0.002201 -0.001862 -0.002001 +In 4.38946 16.09945 16.0982 -0.002798 0.000541 0.000702 +In 13.17168 16.10231 1.4685 0.000192 0.001253 -0.001793 +In 16.09424 1.46321 13.17516 0.002522 -0.002202 -0.000539 +In 13.17181 1.46182 16.0982 0.002798 -0.000541 0.000702 +In 1.46704 16.09807 13.17516 -0.002522 0.002202 -0.000539 +In 1.46609 13.1782 16.09842 -0.002008 -3.0e-6 0.001732 +In 4.38959 1.45897 1.4685 -0.000192 -0.001253 -0.001793 +In 1.46481 4.38111 1.4666 -0.002201 0.001862 -0.002001 +In 1.4664 1.45819 4.39076 -0.001344 -1.3e-5 -6.2e-5 +In 16.09959 16.10149 16.10084 0.000106 -8.5e-5 -0.000589 +In 16.09819 1.46111 1.46434 -0.000179 0.00049 -0.000722 +In 1.46308 16.10017 1.46434 0.000179 -0.00049 -0.000722 +In 1.46169 1.45978 16.10084 -0.000106 8.5e-5 -0.000589 +P 9.59877 9.48691 8.2581 -0.063566 -0.060214 -0.022714 +P 7.9625 8.07437 8.2581 0.063566 0.060214 -0.022714 +P 11.80691 11.78738 8.8307 -0.017581 -0.022183 -0.024922 +P 11.76763 8.75174 11.79801 -0.012076 0.006984 -0.016182 +P 8.7778 11.72035 11.75981 0.005905 -0.005411 -0.005241 +P 11.83075 8.79162 5.73943 -0.017979 0.015603 0.021852 +P 11.72057 5.85002 8.80399 9.9e-5 0.002998 -0.005015 +P 8.76756 11.72999 5.82311 0.004691 -0.003153 0.004307 +P 8.78347 5.84093 11.75981 -0.005905 0.005411 -0.005241 +P 5.84071 11.71126 8.80399 -9.9e-5 -0.002998 -0.005015 +P 5.79364 8.80953 11.79801 0.012076 -0.006984 -0.016182 +P 8.79371 5.83129 5.82311 -0.004691 0.003153 0.004307 +P 5.73052 8.76965 5.73943 0.017979 -0.015603 0.021852 +P 5.75437 5.7739 8.8307 0.017581 0.022183 -0.024922 +P 14.64048 8.788 8.77977 -0.001017 0.000202 4.4e-5 +P 8.79053 14.63076 8.78069 -0.000317 0.002232 0.000582 +P 8.78064 8.78064 14.6647 0.0 0.0 0.001534 +P 8.78064 8.78064 2.92228 0.0 0.0 -0.001557 +P 8.77074 2.93051 8.78069 0.000317 -0.002232 0.000582 +P 2.92079 8.77327 8.77977 0.001017 -0.000202 4.4e-5 +P 14.65037 11.71951 11.7214 -0.003334 -0.000422 -0.000715 +P 11.71845 14.64396 11.71618 -0.000178 -0.002743 -0.001052 +P 11.71515 11.71551 14.64944 0.000203 -0.001303 0.001607 +P 14.64399 11.7135 5.85215 -0.000377 0.00101 -0.00107 +P 11.69587 14.6187 5.86408 0.003718 0.002456 0.0012 +P 14.63857 5.85116 11.71087 0.001464 0.000221 0.001876 +P 11.71482 5.84069 14.65681 0.001838 0.000207 0.001258 +P 5.86207 14.62295 11.70392 -0.000612 0.002794 -9.9e-5 +P 5.84645 11.72059 14.65681 -0.001838 -0.000207 0.001258 +P 14.64343 5.84801 5.84502 -0.002653 0.003183 -0.000923 +P 11.70774 11.71234 2.92876 0.004024 -0.000553 -0.001068 +P 11.69921 2.93833 11.70392 0.000612 -0.002794 -9.9e-5 +P 5.85656 14.63195 5.84958 0.001078 -0.000996 -0.001246 +P 5.84612 5.84577 14.64944 -0.000203 0.001303 0.001607 +P 2.9227 11.71012 11.71087 -0.001464 -0.000221 0.001876 +P 11.71924 5.84166 2.91403 -0.00119 0.001379 0.004251 +P 11.70471 2.92933 5.84958 -0.001078 0.000996 -0.001246 +P 5.84203 11.71962 2.91403 0.00119 -0.001379 0.004251 +P 2.91784 11.71327 5.84502 0.002653 -0.003183 -0.000923 +P 5.84282 2.91732 11.71618 0.000178 0.002743 -0.001052 +P 2.9109 5.84176 11.7214 0.003334 0.000422 -0.000715 +P 5.85353 5.84894 2.92876 -0.004024 0.000553 -0.001068 +P 5.86541 2.94257 5.86408 -0.003718 -0.002456 0.0012 +P 2.91729 5.84778 5.85215 0.000377 -0.00101 -0.00107 +P 14.67895 14.68 8.76786 -0.004368 -0.004649 -0.006598 +P 14.65656 8.77339 14.65639 -0.001856 -0.00341 -0.000478 +P 8.78053 14.6469 14.64555 -0.001943 -0.00163 -0.000209 +P 14.68942 8.79687 2.87588 -0.007708 0.005112 0.008421 +P 14.63529 2.92653 8.78071 -0.001515 0.001105 8.0e-6 +P 8.78678 14.65645 2.90798 0.001853 -0.000805 0.001371 +P 8.78075 2.91438 14.64555 0.001943 0.00163 -0.000209 +P 2.92598 14.63475 8.78071 0.001515 -0.001105 8.0e-6 +P 2.90472 8.78788 14.65639 0.001856 0.00341 -0.000478 +P 8.77449 2.90482 2.90798 -0.001853 0.000805 0.001371 +P 2.87185 8.7644 2.87588 0.007708 -0.005112 0.008421 +P 2.88232 2.88128 8.76786 0.004368 0.004649 -0.006598 +P 0.0019 11.71003 8.78046 -1.5e-5 -0.000175 -0.001916 +P 0.0 8.78064 11.70983 0.0 0.0 0.000322 +P 11.70494 0.00287 8.78059 0.000127 4.0e-6 -0.001898 +P 8.78064 0.0 11.70673 0.0 0.0 0.000322 +P 11.71269 8.78111 0.00701 0.000499 -0.000145 0.001142 +P 8.78081 11.71312 0.00775 -0.000811 -0.000331 0.001642 +P 0.0 8.78064 5.85295 0.0 0.0 0.000367 +P 17.55938 5.85124 8.78046 1.5e-5 0.000175 -0.001916 +P 8.78064 0.0 5.85886 0.0 0.0 -0.000708 +P 5.85634 17.5584 8.78059 -0.000127 -4.0e-6 -0.001898 +P 8.78047 5.84816 0.00775 0.000811 0.000331 0.001642 +P 5.84858 8.78016 0.00701 -0.000499 0.000145 0.001142 +P 14.63814 14.64351 14.63427 0.000412 6.6e-5 0.000162 +P 14.63226 14.63865 2.93025 0.000828 -0.000937 0.001091 +P 14.63114 2.9253 14.63458 -0.000414 0.000766 0.000426 +P 2.93014 14.63597 14.63458 0.000414 -0.000766 0.000426 +P 14.63168 2.92137 2.92397 0.0008 7.2e-5 0.000137 +P 2.9296 14.6399 2.92397 -0.0008 -7.2e-5 0.000137 +P 2.92313 2.91777 14.63427 -0.000412 -6.6e-5 0.000162 +P 2.92901 2.92263 2.93025 -0.000828 0.000937 0.001091 +P 0.0036 14.64261 11.70934 -0.000507 0.000202 -0.002313 +P 0.00388 11.71469 14.64042 0.000345 -0.002378 0.000727 +P 14.63186 0.0084 11.70775 0.000458 -0.000372 -0.00277 +P 14.63712 11.71813 0.00025 0.001924 -0.000932 0.000473 +P 11.70659 0.00701 14.63528 -0.001638 -0.000474 0.000669 +P 11.71054 14.6435 0.00119 -0.000243 0.001132 0.000535 +P 0.00363 14.64544 5.84963 -0.00099 0.000153 0.00052 +P 14.6268 17.56029 5.85219 0.002864 0.000219 0.000427 +P 17.55739 5.84658 14.64042 -0.000345 0.002378 0.000727 +P 14.63861 5.84563 0.00018 0.001892 0.00132 0.001721 +P 0.00285 11.71895 2.92379 0.00038 -0.000982 -0.000639 +P 5.85469 17.55426 14.63528 0.001638 0.000474 0.000669 +P 5.8543 14.64673 0.00159 0.000259 -0.000587 0.000559 +P 11.7066 17.558 2.93436 0.000254 9.5e-5 -0.001469 +P 17.55767 2.91867 11.70934 0.000507 -0.000202 -0.002313 +P 11.70698 2.91454 0.00159 -0.000259 0.000587 0.000559 +P 17.55842 5.84232 2.92379 -0.00038 0.000982 -0.000639 +P 2.92941 17.55287 11.70775 -0.000458 0.000372 -0.00277 +P 17.55765 2.91583 5.84963 0.00099 -0.000153 0.00052 +P 2.92266 11.71564 0.00018 -0.001892 -0.00132 0.001721 +P 5.85468 0.00328 2.93436 -0.000254 -9.5e-5 -0.001469 +P 2.93448 0.00099 5.85219 -0.002864 -0.000219 0.000427 +P 5.85074 2.91778 0.00119 0.000243 -0.001132 0.000535 +P 2.92415 5.84314 0.00025 -0.001924 0.000932 0.000473 +P 0.0 0.0 8.77122 0.0 0.0 -0.006198 +P 0.0 8.78064 17.54001 0.0 0.0 0.004009 +P 8.78064 0.0 17.55666 0.0 0.0 -0.000201 +P 0.0 0.0 14.63471 0.0 0.0 0.000176 +P 0.00084 14.63812 0.00099 0.000501 0.000159 0.000392 +P 14.6342 0.00048 0.00148 0.000592 0.000356 0.000423 +P 0.0 0.0 2.9273 0.0 0.0 8.0e-6 +P 17.56044 2.92316 0.00099 -0.000501 -0.000159 0.000392 +P 2.92707 17.56079 0.00148 -0.000592 -0.000356 0.000423 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64642654 stress="-6.42935 0.74495 0.0 0.74495 -7.08077 0.0 0.0 0.0 -6.24723" pbc="T T T" +In 10.41095 10.34682 10.42518 0.018649 0.029683 -0.016486 +In 10.42611 7.24657 7.15621 -0.027661 0.006785 0.004147 +In 7.13516 10.3147 7.15621 0.027661 -0.006785 0.004147 +In 7.15032 7.21445 10.42518 -0.018649 -0.029683 -0.016486 +In 13.17379 10.26395 7.32933 -0.003627 -0.002991 -0.000309 +In 13.18851 7.33165 10.25079 -0.002954 -0.001941 0.001443 +In 10.25515 13.13622 7.34848 -0.002928 0.000983 -0.006213 +In 10.24496 7.31065 13.22015 -0.000292 0.000329 -0.001245 +In 7.3433 13.16612 10.24533 -0.00494 -8.1e-5 0.003194 +In 7.31631 10.25063 13.22015 0.000292 -0.000329 -0.001245 +In 10.24435 10.23828 4.38763 0.001039 0.005155 -0.000221 +In 10.21798 4.39515 10.24533 0.00494 8.1e-5 0.003194 +In 4.37277 10.22963 10.25079 0.002954 0.001941 0.001443 +In 7.31693 7.323 4.38763 -0.001039 -0.005155 -0.000221 +In 7.30612 4.42505 7.34848 0.002928 -0.000983 -0.006213 +In 4.38748 7.29733 7.32933 0.003627 0.002991 -0.000309 +In 13.25003 13.24488 10.25701 -0.001785 -0.001828 0.004156 +In 13.21347 10.25947 13.21761 -0.002364 0.004115 -0.003347 +In 10.25583 13.19253 13.19678 0.003561 -0.000966 -0.001541 +In 13.25408 7.3046 4.30328 -0.005222 -0.002914 0.004952 +In 13.17633 4.38638 7.31236 -0.003599 0.004038 -0.003244 +In 7.32215 13.19598 4.35591 -0.004241 -0.002118 0.001755 +In 4.38494 13.17489 7.31236 0.003599 -0.004038 -0.003244 +In 7.30544 4.36875 13.19678 -0.003561 0.000966 -0.001541 +In 4.34781 7.3018 13.21761 0.002364 -0.004115 -0.003347 +In 10.23912 4.3653 4.35591 0.004241 0.002118 0.001755 +In 4.3072 10.25667 4.30328 0.005222 0.002914 0.004952 +In 4.31124 4.3164 10.25701 0.001785 0.001828 0.004156 +In 16.10091 10.25116 10.25007 -0.001817 -0.00119 -0.001574 +In 10.24979 16.0977 10.24859 -0.000407 -0.000599 -0.000654 +In 10.25158 10.25202 16.11401 -0.000723 -0.000666 -0.00176 +In 16.09755 7.31597 7.31478 -0.000929 0.000114 0.00078 +In 13.1719 13.17397 4.39501 -0.000301 -4.7e-5 -0.000443 +In 13.16981 4.39037 13.17173 0.000231 -0.000528 -0.000243 +In 7.31902 16.0918 7.31811 -0.000167 0.000354 0.00036 +In 7.3097 7.30926 16.11401 0.000723 0.000666 -0.00176 +In 4.39146 13.1709 13.17173 -0.000231 0.000528 -0.000243 +In 10.24981 7.31259 1.46674 -0.000824 2.4e-5 -0.000171 +In 7.31146 10.24869 1.46674 0.000824 -2.4e-5 -0.000171 +In 10.24225 1.46948 7.31811 0.000167 -0.000354 0.00036 +In 7.31149 1.46358 10.24859 0.000407 0.000599 -0.000654 +In 1.46373 10.24531 7.31478 0.000929 -0.000114 0.00078 +In 1.46036 7.31011 10.25007 0.001817 0.00119 -0.001574 +In 4.38938 4.3873 4.39501 0.000301 4.7e-5 -0.000443 +In 16.10826 13.17811 7.31206 -0.000733 -0.002591 0.000705 +In 13.16284 16.09618 7.31382 -0.000476 0.001289 -0.000203 +In 16.1037 7.31382 13.17445 -0.000832 0.000195 -0.001016 +In 13.17752 7.31625 16.10896 -0.000981 0.000512 -0.00067 +In 7.31784 16.09587 13.16842 -0.00074 0.000137 -0.000242 +In 7.32041 13.18203 16.10963 -6.6e-5 -0.001683 -0.000937 +In 16.10836 10.25265 4.38812 -0.000975 -0.000671 0.001675 +In 16.1002 4.38702 10.24605 -0.000601 0.000716 -0.000744 +In 10.24566 16.09438 4.39956 0.000459 0.000671 -0.000366 +In 10.24087 4.37924 16.10963 6.6e-5 0.001683 -0.000937 +In 4.39638 16.09199 10.244 -0.000596 0.000659 0.000525 +In 4.38375 10.24502 16.10896 0.000981 -0.000512 -0.00067 +In 13.17451 10.25386 1.4618 -0.000498 -0.000286 -0.000536 +In 10.25067 13.17765 1.46316 -0.000697 -0.000228 0.000335 +In 13.16489 1.46929 10.244 0.000596 -0.000659 0.000525 +In 10.24344 1.4654 13.16842 0.00074 -0.000137 -0.000242 +In 1.46108 13.17425 10.24605 0.000601 -0.000716 -0.000744 +In 1.45757 10.24745 13.17445 0.000832 -0.000195 -0.001016 +In 7.3106 4.38363 1.46316 0.000697 0.000228 0.000335 +In 7.31562 1.46689 4.39956 -0.000459 -0.000671 -0.000366 +In 4.38677 7.30741 1.4618 0.000498 0.000286 -0.000536 +In 4.39843 1.46509 7.31382 0.000476 -0.001289 -0.000203 +In 1.45291 7.30862 4.38812 0.000975 0.000671 0.001675 +In 1.45302 4.38317 7.31206 0.000733 0.002591 0.000705 +In 16.1103 13.18116 13.18005 -0.002592 -7.6e-5 -0.001156 +In 13.17279 16.1099 13.17719 0.001722 -0.001968 -0.000766 +In 13.17825 13.18599 16.10329 -0.000169 -0.001971 -0.001277 +In 16.09948 4.37626 4.38683 -0.001466 0.003243 0.000469 +In 4.39193 16.09688 4.39101 0.000296 -0.000672 0.000389 +In 4.38302 4.37528 16.10329 0.000169 0.001971 -0.001277 +In 13.17292 4.37883 1.45386 0.001324 0.001352 0.002673 +In 13.16935 1.46439 4.39101 -0.000296 0.000672 0.000389 +In 4.38835 13.18245 1.45386 -0.001324 -0.001352 0.002673 +In 1.4618 13.18502 4.38683 0.001466 -0.003243 0.000469 +In 4.38848 1.45138 13.17719 -0.001722 0.001968 -0.000766 +In 1.45098 4.38011 13.18005 0.002592 7.6e-5 -0.001156 +In 16.11515 16.12195 10.25039 -0.000825 -0.001282 0.003093 +In 16.10162 10.25397 16.10275 -0.000454 0.001302 -0.000704 +In 10.24739 16.10537 16.10065 0.001667 -0.000832 -0.000186 +In 16.12511 7.30696 1.43706 -0.001577 -0.001674 0.002763 +In 16.09164 1.4596 7.31418 0.000454 0.001192 -0.000269 +In 7.31489 16.11352 1.46009 -0.000154 -0.000873 0.000791 +In 1.46963 16.10168 7.31418 -0.000454 -0.001192 -0.000269 +In 7.31389 1.4559 16.10065 -0.001667 0.000832 -0.000186 +In 1.45965 7.30731 16.10275 0.000454 -0.001302 -0.000704 +In 10.24638 1.44775 1.46009 0.000154 0.000873 0.000791 +In 1.43616 10.25431 1.43706 0.001577 0.001674 0.002763 +In 1.44612 1.43933 10.25039 0.000825 0.001282 0.003093 +In 16.09494 16.10308 4.39076 0.001023 -0.000345 -7.1e-5 +In 16.09528 4.38307 16.09851 0.001336 0.000196 0.001132 +In 16.09657 13.18008 1.4665 0.001322 -0.000792 -0.000694 +In 4.38933 16.09948 16.09823 -0.001339 0.000224 0.000622 +In 13.17169 16.10237 1.46842 0.000824 0.00018 -0.000588 +In 16.09436 1.4631 13.17514 0.001291 -0.000876 -4.5e-5 +In 13.17195 1.4618 16.09823 0.001339 -0.000224 0.000622 +In 1.46691 16.09818 13.17514 -0.001291 0.000876 -4.5e-5 +In 1.46599 13.1782 16.09851 -0.001336 -0.000196 0.001132 +In 4.38958 1.45891 1.46842 -0.000824 -0.00018 -0.000588 +In 1.4647 4.3812 1.4665 -0.001322 0.000792 -0.000694 +In 1.46633 1.45819 4.39076 -0.001023 0.000345 -7.1e-5 +In 16.09959 16.10149 16.10081 0.000253 -4.3e-5 0.000303 +In 16.09818 1.46113 1.46431 0.000161 0.000141 -2.0e-6 +In 1.46309 16.10014 1.46431 -0.000161 -0.000141 -2.0e-6 +In 1.46168 1.45979 16.10081 -0.000253 4.3e-5 0.000303 +P 9.59571 9.484 8.257 0.023486 0.023184 0.02492 +P 7.96557 8.07727 8.257 -0.023486 -0.023184 0.02492 +P 11.80606 11.7863 8.82949 -0.001936 -0.001042 -0.008857 +P 11.76705 8.75208 11.79722 -0.006603 0.004809 -0.007682 +P 8.77809 11.72009 11.75956 0.000877 0.000256 -0.000731 +P 11.82988 8.79237 5.74048 -0.010326 0.000523 0.009377 +P 11.72057 5.85016 8.80375 -0.006744 0.006743 -0.006114 +P 8.76779 11.72984 5.82332 0.001385 0.001896 -0.001642 +P 8.78319 5.84119 11.75956 -0.000877 -0.000256 -0.000731 +P 5.8407 11.71111 8.80375 0.006744 -0.006743 -0.006114 +P 5.79423 8.8092 11.79722 0.006603 -0.004809 -0.007682 +P 8.79349 5.83144 5.82332 -0.001385 -0.001896 -0.001642 +P 5.73139 8.7689 5.74048 0.010326 -0.000523 0.009377 +P 5.75521 5.77497 8.82949 0.001936 0.001042 -0.008857 +P 14.64043 8.78801 8.77977 -0.002376 -0.000503 0.000755 +P 8.79052 14.63087 8.78072 -0.00071 -0.001003 0.001116 +P 8.78064 8.78064 14.66477 0.0 -0.0 -0.000835 +P 8.78064 8.78064 2.92221 0.0 -0.0 0.00061 +P 8.77076 2.93041 8.78072 0.00071 0.001003 0.001116 +P 2.92084 8.77326 8.77977 0.002376 0.000503 0.000755 +P 14.65021 11.71949 11.72137 -0.000147 -0.000825 -0.000398 +P 11.71844 14.64382 11.71613 -0.000738 -2.6e-5 0.000234 +P 11.71516 11.71544 14.64952 -0.000569 -0.00049 0.000256 +P 14.64397 11.71354 5.8521 -0.001851 -0.000549 0.001018 +P 11.69605 14.61882 5.86413 0.00168 0.001509 6.3e-5 +P 14.63864 5.85117 11.71096 6.4e-5 -0.000307 0.001299 +P 11.71491 5.8407 14.65687 0.000819 0.000307 -0.001214 +P 5.86204 14.62308 11.70392 -0.001626 0.002129 0.001553 +P 5.84636 11.72058 14.65687 -0.000819 -0.000307 -0.001214 +P 14.64331 5.84816 5.84498 -0.000651 0.001184 0.000872 +P 11.70794 11.71231 2.9287 0.001815 0.000913 -0.001973 +P 11.69924 2.93819 11.70392 0.001626 -0.002129 0.001553 +P 5.85661 14.6319 5.84952 0.00023 5.0e-5 -4.5e-5 +P 5.84611 5.84583 14.64952 0.000569 0.00049 0.000256 +P 2.92263 11.71011 11.71096 -6.4e-5 0.000307 0.001299 +P 11.71918 5.84173 2.91423 -0.001219 0.00048 0.00036 +P 11.70466 2.92937 5.84952 -0.00023 -5.0e-5 -4.5e-5 +P 5.84209 11.71955 2.91423 0.001219 -0.00048 0.00036 +P 2.91797 11.71312 5.84498 0.000651 -0.001184 0.000872 +P 5.84283 2.91745 11.71613 0.000738 2.6e-5 0.000234 +P 2.91106 5.84178 11.72137 0.000147 0.000825 -0.000398 +P 5.85334 5.84897 2.9287 -0.001815 -0.000913 -0.001973 +P 5.86523 2.94245 5.86413 -0.00168 -0.001509 6.3e-5 +P 2.9173 5.84773 5.8521 0.001851 0.000549 0.001018 +P 14.67874 14.67977 8.76754 -0.002202 -0.001981 -0.000782 +P 14.65647 8.77323 14.65636 -0.002623 0.00052 -0.002545 +P 8.78043 14.64682 14.64554 0.000357 -0.002026 -0.001843 +P 14.68905 8.79712 2.87629 -0.004642 0.000292 0.004207 +P 14.63522 2.92658 8.78071 -0.002456 0.002044 -0.000621 +P 8.78687 14.65641 2.90804 -0.000431 -0.001714 0.002026 +P 8.78084 2.91445 14.64554 -0.000357 0.002026 -0.001843 +P 2.92606 14.63469 8.78071 0.002456 -0.002044 -0.000621 +P 2.90481 8.78805 14.65636 0.002623 -0.00052 -0.002545 +P 8.7744 2.90486 2.90804 0.000431 0.001714 0.002026 +P 2.87223 8.76415 2.87629 0.004642 -0.000292 0.004207 +P 2.88253 2.8815 8.76754 0.002202 0.001981 -0.000782 +P 0.0019 11.71002 8.78037 -6.0e-6 -0.000364 0.00038 +P 0.0 8.78064 11.70985 0.0 -0.0 -0.000101 +P 11.70494 0.00287 8.7805 0.000491 -0.000112 0.000386 +P 8.78064 0.0 11.70674 0.0 -0.0 0.000396 +P 11.71272 8.7811 0.00707 -0.000359 -0.000105 -0.000355 +P 8.78077 11.7131 0.00782 -8.1e-5 -0.000388 -0.000443 +P 0.0 8.78064 5.85296 0.0 -0.0 0.00101 +P 17.55938 5.85125 8.78037 6.0e-6 0.000364 0.00038 +P 8.78064 0.0 5.85883 0.0 -0.0 -0.000249 +P 5.85633 17.5584 8.7805 -0.000491 0.000112 0.000386 +P 8.78051 5.84817 0.00782 8.1e-5 0.000388 -0.000443 +P 5.84856 8.78017 0.00707 0.000359 0.000105 -0.000355 +P 14.63816 14.64351 14.63428 0.00021 -0.000432 0.000114 +P 14.6323 14.6386 2.93031 0.000855 -0.000549 -0.000375 +P 14.63112 2.92534 14.6346 0.000755 0.000349 -0.000246 +P 2.93016 14.63593 14.6346 -0.000755 -0.000349 -0.000246 +P 14.63172 2.92138 2.92398 0.000859 0.000194 0.000537 +P 2.92956 14.6399 2.92398 -0.000859 -0.000194 0.000537 +P 2.92311 2.91777 14.63428 -0.00021 0.000432 0.000114 +P 2.92897 2.92267 2.93031 -0.000855 0.000549 -0.000375 +P 0.00358 14.64262 11.70923 0.00014 -0.001362 0.000107 +P 0.0039 11.71458 14.64046 -0.000193 3.9e-5 -0.001703 +P 14.63188 0.00838 11.70762 -0.000263 7.2e-5 0.000125 +P 14.63722 11.71809 0.00027 0.000215 -2.6e-5 -2.9e-5 +P 11.70651 0.00699 14.63532 0.000941 -0.000808 -0.001067 +P 11.71052 14.64355 0.00121 0.000796 -0.000749 -0.000421 +P 0.00358 14.64545 5.84965 -3.1e-5 -0.001891 0.000152 +P 14.62693 17.5603 5.85221 0.001069 0.000354 3.0e-5 +P 17.55738 5.8467 14.64046 0.000193 -3.9e-5 -0.001703 +P 14.6387 5.8457 0.00027 -0.000285 0.000316 -0.00011 +P 0.00287 11.71891 2.92376 -0.000586 -0.000493 0.0007 +P 5.85476 17.55429 14.63532 -0.000941 0.000808 -0.001067 +P 5.85431 14.64671 0.00161 -0.000717 -0.001718 0.000213 +P 11.70661 17.558 2.93429 0.000776 0.000304 -0.000802 +P 17.5577 2.91866 11.70923 -0.00014 0.001362 0.000107 +P 11.70697 2.91457 0.00161 0.000717 0.001718 0.000213 +P 17.55841 5.84237 2.92376 0.000586 0.000493 0.0007 +P 2.92939 17.55289 11.70762 0.000263 -7.2e-5 0.000125 +P 17.55769 2.91582 5.84965 3.1e-5 0.001891 0.000152 +P 2.92257 11.71558 0.00027 0.000285 -0.000316 -0.00011 +P 5.85466 0.00327 2.93429 -0.000776 -0.000304 -0.000802 +P 2.93434 0.00098 5.85221 -0.001069 -0.000354 3.0e-5 +P 5.85075 2.91772 0.00121 -0.000796 0.000749 -0.000421 +P 2.92406 5.84319 0.00027 -0.000215 2.6e-5 -2.9e-5 +P 0.0 0.0 8.77092 0.0 -0.0 0.000206 +P 0.0 8.78064 17.5402 0.0 -0.0 0.002159 +P 8.78064 0.0 17.55665 0.0 -0.0 -0.000536 +P 0.0 0.0 14.63472 0.0 -0.0 0.000285 +P 0.00086 14.63813 0.00101 1.8e-5 0.000517 -0.000121 +P 14.63423 0.0005 0.0015 0.001044 3.2e-5 -0.00014 +P 0.0 0.0 2.9273 0.0 -0.0 -0.000717 +P 17.56041 2.92315 0.00101 -1.8e-5 -0.000517 -0.000121 +P 2.92705 17.56077 0.0015 -0.001044 -3.2e-5 -0.00014 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64642274 stress="-6.42536 0.74578 0.0 0.74578 -7.07717 0.0 0.0 0.0 -6.24905" pbc="T T T" +In 10.41108 10.34701 10.42526 0.017248 0.027719 -0.019716 +In 10.42591 7.24666 7.15626 -0.025049 0.005228 0.003297 +In 7.13536 10.31461 7.15626 0.025049 -0.005228 0.003297 +In 7.15019 7.21427 10.42526 -0.017248 -0.027719 -0.019716 +In 13.17375 10.26394 7.32934 -0.002859 -0.003067 -0.000615 +In 13.18849 7.33164 10.25081 -0.002726 -0.001765 0.001059 +In 10.25514 13.13621 7.34845 -0.002923 0.001347 -0.005781 +In 10.24496 7.31064 13.22014 -0.000315 0.000618 -0.001224 +In 7.34327 13.16612 10.24536 -0.004713 -5.8e-5 0.002603 +In 7.31631 10.25064 13.22014 0.000315 -0.000618 -0.001224 +In 10.24435 10.23831 4.38764 0.001036 0.004656 -0.000322 +In 10.218 4.39515 10.24536 0.004713 5.8e-5 0.002603 +In 4.37279 10.22964 10.25081 0.002726 0.001765 0.001059 +In 7.31692 7.32297 4.38764 -0.001036 -0.004656 -0.000322 +In 7.30613 4.42506 7.34845 0.002923 -0.001347 -0.005781 +In 4.38752 7.29734 7.32934 0.002859 0.003067 -0.000615 +In 13.25007 13.24491 10.2571 -0.002788 -0.002798 0.002289 +In 13.21346 10.25953 13.21759 -0.002407 0.003062 -0.003112 +In 10.25587 13.19252 13.19676 0.002961 -0.000882 -0.001193 +In 13.25409 7.30453 4.30326 -0.005954 -0.001378 0.005736 +In 13.17631 4.38641 7.31235 -0.003421 0.003729 -0.003051 +In 7.32211 13.19597 4.35591 -0.003463 -0.002069 0.001922 +In 4.38496 13.17486 7.31235 0.003421 -0.003729 -0.003051 +In 7.30541 4.36876 13.19676 -0.002961 0.000882 -0.001193 +In 4.34781 7.30175 13.21759 0.002407 -0.003062 -0.003112 +In 10.23916 4.36531 4.35591 0.003463 0.002069 0.001922 +In 4.30718 10.25674 4.30326 0.005954 0.001378 0.005736 +In 4.31121 4.31636 10.2571 0.002788 0.002798 0.002289 +In 16.1009 10.25116 10.25006 -0.0015 -0.00128 -0.001711 +In 10.24979 16.09769 10.24859 -0.000458 -0.000412 -0.000862 +In 10.25157 10.25202 16.11399 -0.000723 -0.000754 -0.001226 +In 16.09754 7.31596 7.31478 -0.000858 0.000371 0.000698 +In 13.17189 13.17397 4.395 -0.000188 5.0e-6 -0.000382 +In 13.16981 4.39037 13.17173 0.000278 -0.000583 -0.00025 +In 7.31902 16.0918 7.31811 -4.8e-5 0.000314 0.000286 +In 7.3097 7.30926 16.11399 0.000723 0.000754 -0.001226 +In 4.39146 13.1709 13.17173 -0.000278 0.000583 -0.00025 +In 10.24981 7.31258 1.46674 -0.000795 0.000234 -5.9e-5 +In 7.31146 10.24869 1.46674 0.000795 -0.000234 -5.9e-5 +In 10.24226 1.46947 7.31811 4.8e-5 -0.000314 0.000286 +In 7.31149 1.46358 10.24859 0.000458 0.000412 -0.000862 +In 1.46373 10.24531 7.31478 0.000858 -0.000371 0.000698 +In 1.46038 7.31011 10.25006 0.0015 0.00128 -0.001711 +In 4.38938 4.38731 4.395 0.000188 -5.0e-6 -0.000382 +In 16.10825 13.1781 7.31207 -0.000699 -0.002409 0.000377 +In 13.16283 16.09618 7.31382 -0.000303 0.001307 -0.000268 +In 16.10369 7.31382 13.17444 -0.000731 0.000312 -0.00083 +In 13.17751 7.31625 16.10895 -0.000755 0.00061 -0.000373 +In 7.31783 16.09587 13.16842 -0.000588 0.000168 -7.3e-5 +In 7.32041 13.18202 16.10962 -1.3e-5 -0.001437 -0.000695 +In 16.10836 10.25265 4.38812 -0.000953 -0.000621 0.001696 +In 16.10019 4.38703 10.24606 -0.000607 0.000647 -0.000921 +In 10.24566 16.09439 4.39956 0.000482 0.00059 -0.000288 +In 10.24087 4.37925 16.10962 1.3e-5 0.001437 -0.000695 +In 4.39638 16.09199 10.24401 -0.000546 0.00057 5.1e-5 +In 4.38376 10.24502 16.10895 0.000755 -0.00061 -0.000373 +In 13.1745 10.25386 1.4618 -0.000412 -0.000329 -0.000462 +In 10.25067 13.17765 1.46316 -0.000493 -0.000204 0.000434 +In 13.16489 1.46928 10.24401 0.000546 -0.00057 5.1e-5 +In 10.24345 1.4654 13.16842 0.000588 -0.000168 -7.3e-5 +In 1.46108 13.17425 10.24606 0.000607 -0.000647 -0.000921 +In 1.45758 10.24746 13.17444 0.000731 -0.000312 -0.00083 +In 7.31061 4.38363 1.46316 0.000493 0.000204 0.000434 +In 7.31562 1.46689 4.39956 -0.000482 -0.00059 -0.000288 +In 4.38677 7.30741 1.4618 0.000412 0.000329 -0.000462 +In 4.39844 1.46509 7.31382 0.000303 -0.001307 -0.000268 +In 1.45292 7.30863 4.38812 0.000953 0.000621 0.001696 +In 1.45302 4.38318 7.31207 0.000699 0.002409 0.000377 +In 16.11027 13.18116 13.18004 -0.002184 -0.000117 -0.000917 +In 13.17281 16.10988 13.17718 0.001527 -0.001687 -0.000594 +In 13.17825 13.18598 16.10328 -9.1e-5 -0.001697 -0.000849 +In 16.09946 4.37628 4.38682 -0.001218 0.0029 0.000545 +In 4.39193 16.09687 4.39101 0.000176 -0.000499 0.000409 +In 4.38302 4.3753 16.10328 9.1e-5 0.001697 -0.000849 +In 13.17293 4.37883 1.45387 0.001169 0.001217 0.002431 +In 13.16934 1.4644 4.39101 -0.000176 0.000499 0.000409 +In 4.38834 13.18244 1.45387 -0.001169 -0.001217 0.002431 +In 1.46181 13.18499 4.38682 0.001218 -0.0029 0.000545 +In 4.38847 1.4514 13.17718 -0.001527 0.001687 -0.000594 +In 1.451 4.38011 13.18004 0.002184 0.000117 -0.000917 +In 16.11515 16.12195 10.25044 -0.000808 -0.001275 0.001983 +In 16.10162 10.25399 16.10274 -0.000356 0.000668 -0.000528 +In 10.24741 16.10537 16.10065 0.001229 -0.000787 -9.8e-5 +In 16.12512 7.30693 1.43706 -0.001708 -0.000759 0.00291 +In 16.09164 1.4596 7.31418 0.000471 0.001245 -0.000283 +In 7.31489 16.11352 1.4601 8.3e-5 -0.000835 0.000682 +In 1.46963 16.10167 7.31418 -0.000471 -0.001245 -0.000283 +In 7.31387 1.45591 16.10065 -0.001229 0.000787 -9.8e-5 +In 1.45965 7.30729 16.10274 0.000356 -0.000668 -0.000528 +In 10.24639 1.44775 1.4601 -8.3e-5 0.000835 0.000682 +In 1.43616 10.25434 1.43706 0.001708 0.000759 0.00291 +In 1.44612 1.43933 10.25044 0.000808 0.001275 0.001983 +In 16.09495 16.10308 4.39076 0.000939 -0.000375 -5.3e-5 +In 16.09529 4.38307 16.09851 0.001183 0.000215 0.001019 +In 16.09658 13.18007 1.46649 0.001175 -0.000638 -0.000505 +In 4.38932 16.09948 16.09823 -0.001081 0.000161 0.000595 +In 13.17169 16.10237 1.46841 0.000854 2.4e-5 -0.000373 +In 16.09437 1.46309 13.17514 0.00111 -0.000696 9.0e-6 +In 13.17196 1.4618 16.09823 0.001081 -0.000161 0.000595 +In 1.4669 16.09818 13.17514 -0.00111 0.000696 9.0e-6 +In 1.46599 13.1782 16.09851 -0.001183 -0.000215 0.001019 +In 4.38958 1.4589 1.46841 -0.000854 -2.4e-5 -0.000373 +In 1.46469 4.3812 1.46649 -0.001175 0.000638 -0.000505 +In 1.46633 1.45819 4.39076 -0.000939 0.000375 -5.3e-5 +In 16.09959 16.10149 16.10081 0.000262 -5.0e-5 0.000334 +In 16.09818 1.46113 1.4643 0.000199 9.3e-5 0.000103 +In 1.46309 16.10014 1.4643 -0.000199 -9.3e-5 0.000103 +In 1.46168 1.45979 16.10081 -0.000262 5.0e-5 0.000334 +P 9.59545 9.48376 8.25691 0.030733 0.030109 0.028784 +P 7.96582 8.07752 8.25691 -0.030733 -0.030109 0.028784 +P 11.80599 11.78622 8.82939 -0.000662 0.000678 -0.007526 +P 11.767 8.75211 11.79716 -0.006141 0.004657 -0.00698 +P 8.77811 11.72007 11.75953 0.000491 0.000737 -0.000351 +P 11.82981 8.79244 5.74057 -0.009692 -0.000693 0.008351 +P 11.72057 5.85017 8.80373 -0.007305 0.007038 -0.006168 +P 8.76781 11.72983 5.82334 0.001113 0.002318 -0.002135 +P 8.78316 5.84121 11.75953 -0.000491 -0.000737 -0.000351 +P 5.8407 11.7111 8.80373 0.007305 -0.007038 -0.006168 +P 5.79427 8.80917 11.79716 0.006141 -0.004657 -0.00698 +P 8.79347 5.83145 5.82334 -0.001113 -0.002318 -0.002135 +P 5.73146 8.76884 5.74057 0.009692 0.000693 0.008351 +P 5.75528 5.77506 8.82939 0.000662 -0.000678 -0.007526 +P 14.64043 8.78801 8.77977 -0.002483 -0.000559 0.000821 +P 8.79052 14.63088 8.78072 -0.000743 -0.001263 0.001161 +P 8.78064 8.78064 14.66478 0.0 -0.0 -0.001024 +P 8.78064 8.78064 2.9222 0.0 -0.0 0.000781 +P 8.77076 2.9304 8.78072 0.000743 0.001263 0.001161 +P 2.92084 8.77326 8.77977 0.002483 0.000559 0.000821 +P 14.6502 11.71949 11.72136 0.000107 -0.000834 -0.000357 +P 11.71844 14.64381 11.71612 -0.000764 0.000187 0.000349 +P 11.71516 11.71544 14.64953 -0.000624 -0.000413 0.000128 +P 14.64397 11.71355 5.8521 -0.00197 -0.000675 0.001191 +P 11.69606 14.61883 5.86414 0.001509 0.001425 -3.0e-5 +P 14.63865 5.85117 11.71097 -5.5e-5 -0.000349 0.001252 +P 11.71492 5.8407 14.65687 0.000726 0.000319 -0.001418 +P 5.86204 14.62309 11.70392 -0.001705 0.002064 0.001692 +P 5.84636 11.72058 14.65687 -0.000726 -0.000319 -0.001418 +P 14.6433 5.84817 5.84497 -0.000494 0.001012 0.001002 +P 11.70795 11.71231 2.9287 0.001629 0.001037 -0.00204 +P 11.69924 2.93818 11.70392 0.001705 -0.002064 0.001692 +P 5.85662 14.6319 5.84951 0.000151 0.000127 5.0e-5 +P 5.84611 5.84584 14.64953 0.000624 0.000413 0.000128 +P 2.92263 11.71011 11.71097 5.5e-5 0.000349 0.001252 +P 11.71918 5.84173 2.91425 -0.001197 0.000393 5.8e-5 +P 11.70466 2.92938 5.84951 -0.000151 -0.000127 5.0e-5 +P 5.84209 11.71954 2.91425 0.001197 -0.000393 5.8e-5 +P 2.91798 11.7131 5.84497 0.000494 -0.001012 0.001002 +P 5.84283 2.91746 11.71612 0.000764 -0.000187 0.000349 +P 2.91108 5.84178 11.72136 -0.000107 0.000834 -0.000357 +P 5.85332 5.84897 2.9287 -0.001629 -0.001037 -0.00204 +P 5.86521 2.94244 5.86414 -0.001509 -0.001425 -3.0e-5 +P 2.91731 5.84773 5.8521 0.00197 0.000675 0.001191 +P 14.67872 14.67976 8.76751 -0.002025 -0.001766 -0.000286 +P 14.65646 8.77321 14.65636 -0.002685 0.000847 -0.002714 +P 8.78043 14.64681 14.64554 0.000547 -0.002058 -0.001974 +P 14.68902 8.79714 2.87632 -0.004382 -0.00011 0.00386 +P 14.63521 2.92659 8.78071 -0.002522 0.00212 -0.000664 +P 8.78688 14.65641 2.90805 -0.000625 -0.001783 0.002074 +P 8.78085 2.91446 14.64554 -0.000547 0.002058 -0.001974 +P 2.92606 14.63469 8.78071 0.002522 -0.00212 -0.000664 +P 2.90481 8.78806 14.65636 0.002685 -0.000847 -0.002714 +P 8.77439 2.90486 2.90805 0.000625 0.001783 0.002074 +P 2.87226 8.76413 2.87632 0.004382 0.00011 0.00386 +P 2.88255 2.88152 8.76751 0.002025 0.001766 -0.000286 +P 0.0019 11.71002 8.78036 -6.0e-6 -0.000377 0.00057 +P 0.0 8.78064 11.70985 0.0 -0.0 -0.000134 +P 11.70494 0.00287 8.78049 0.000522 -0.000125 0.000578 +P 8.78064 0.0 11.70674 0.0 -0.0 0.000405 +P 11.71272 8.7811 0.00707 -0.000428 -0.000104 -0.000482 +P 8.78077 11.7131 0.00783 -2.5e-5 -0.00039 -0.000614 +P 0.0 8.78064 5.85297 0.0 -0.0 0.001063 +P 17.55938 5.85125 8.78036 6.0e-6 0.000377 0.00057 +P 8.78064 0.0 5.85882 0.0 -0.0 -0.000209 +P 5.85633 17.5584 8.78049 -0.000522 0.000125 0.000578 +P 8.78051 5.84817 0.00783 2.5e-5 0.00039 -0.000614 +P 5.84856 8.78017 0.00707 0.000428 0.000104 -0.000482 +P 14.63816 14.64351 14.63428 0.000186 -0.000479 9.5e-5 +P 14.63231 14.6386 2.93031 0.000855 -0.000515 -0.000493 +P 14.63112 2.92534 14.6346 0.000851 0.00031 -0.000295 +P 2.93016 14.63593 14.6346 -0.000851 -0.00031 -0.000295 +P 14.63172 2.92138 2.92398 0.000854 0.000216 0.000573 +P 2.92955 14.6399 2.92398 -0.000854 -0.000216 0.000573 +P 2.92311 2.91777 14.63428 -0.000186 0.000479 9.5e-5 +P 2.92897 2.92268 2.93031 -0.000855 0.000515 -0.000493 +P 0.00358 14.64262 11.70922 0.00018 -0.001481 0.000312 +P 0.0039 11.71457 14.64046 -0.000246 0.000241 -0.001894 +P 14.63189 0.00838 11.70761 -0.000319 9.9e-5 0.00037 +P 14.63723 11.71808 0.00027 7.2e-5 4.9e-5 -7.8e-5 +P 11.7065 0.00699 14.63532 0.001155 -0.000839 -0.001206 +P 11.71052 14.64356 0.00122 0.000878 -0.000902 -0.000504 +P 0.00358 14.64545 5.84965 5.4e-5 -0.002052 0.000125 +P 14.62695 17.5603 5.85221 0.000916 0.000367 -1.0e-6 +P 17.55738 5.84671 14.64046 0.000246 -0.000241 -0.001894 +P 14.63871 5.8457 0.00027 -0.000461 0.000226 -0.000247 +P 0.00287 11.7189 2.92376 -0.000655 -0.00045 0.000809 +P 5.85477 17.55429 14.63532 -0.001155 0.000839 -0.001206 +P 5.85431 14.6467 0.00162 -0.000798 -0.001805 0.000193 +P 11.70661 17.558 2.93428 0.000815 0.000326 -0.000739 +P 17.5577 2.91866 11.70922 -0.00018 0.001481 0.000312 +P 11.70696 2.91457 0.00162 0.000798 0.001805 0.000193 +P 17.5584 5.84237 2.92376 0.000655 0.00045 0.000809 +P 2.92939 17.55289 11.70761 0.000319 -9.9e-5 0.00037 +P 17.5577 2.91582 5.84965 -5.4e-5 0.002052 0.000125 +P 2.92257 11.71557 0.00027 0.000461 -0.000226 -0.000247 +P 5.85466 0.00327 2.93428 -0.000815 -0.000326 -0.000739 +P 2.93433 0.00097 5.85221 -0.000916 -0.000367 -1.0e-6 +P 5.85075 2.91772 0.00122 -0.000878 0.000902 -0.000504 +P 2.92405 5.84319 0.00027 -7.2e-5 -4.9e-5 -7.8e-5 +P 0.0 0.0 8.7709 0.0 -0.0 0.000737 +P 0.0 8.78064 17.54022 0.0 -0.0 0.002005 +P 8.78064 0.0 17.55665 0.0 -0.0 -0.000553 +P 0.0 0.0 14.63472 0.0 -0.0 0.000286 +P 0.00086 14.63813 0.00101 -2.1e-5 0.000539 -0.000163 +P 14.63423 0.0005 0.0015 0.001075 7.0e-6 -0.000186 +P 0.0 0.0 2.9273 0.0 -0.0 -0.000771 +P 17.56041 2.92315 0.00101 2.1e-5 -0.000539 -0.000163 +P 2.92704 17.56077 0.0015 -0.001075 -7.0e-6 -0.000186 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64691211 stress="-6.43618 0.7451 0.0 0.7451 -7.07822 0.0 0.0 0.0 -6.24079" pbc="T T T" +In 10.41238 10.34901 10.4246 0.011656 0.020941 -0.006453 +In 10.42399 7.24724 7.15659 -0.020921 0.004416 0.005954 +In 7.13728 10.31404 7.15659 0.020921 -0.004416 0.005954 +In 7.1489 7.21226 10.4246 -0.011656 -0.020941 -0.006453 +In 13.17347 10.26377 7.32934 0.000113 -0.004047 -0.001922 +In 13.18829 7.33151 10.25092 -0.003079 -0.001231 0.000222 +In 10.25498 13.13624 7.34807 -0.003203 0.003751 -0.00483 +In 10.24494 7.31064 13.22007 -0.000453 0.00218 -0.002519 +In 7.34295 13.16612 10.2456 -0.003783 -0.000792 0.000785 +In 7.31633 10.25063 13.22007 0.000453 -0.00218 -0.002519 +In 10.24442 10.23864 4.38764 0.001284 0.003023 -0.001483 +In 10.21832 4.39516 10.2456 0.003783 0.000792 0.000785 +In 4.37298 10.22977 10.25092 0.003079 0.001231 0.000222 +In 7.31685 7.32264 4.38764 -0.001284 -0.003023 -0.001483 +In 7.3063 4.42504 7.34807 0.003203 -0.003751 -0.00483 +In 4.3878 7.29751 7.32934 -0.000113 0.004047 -0.001922 +In 13.25006 13.2449 10.25753 -0.005023 -0.004659 -0.003658 +In 13.21332 10.25986 13.21737 -0.003413 -0.001745 -0.00307 +In 10.25612 13.19245 13.19664 6.7e-5 -0.000823 -0.000361 +In 13.25385 7.30422 4.30349 -0.008704 0.004211 0.008246 +In 13.17608 4.38668 7.31213 -0.003526 0.00337 -0.000866 +In 7.3218 13.19584 4.35601 -0.001208 -0.001205 0.001575 +In 4.38519 13.1746 7.31213 0.003526 -0.00337 -0.000866 +In 7.30515 4.36882 13.19664 -6.7e-5 0.000823 -0.000361 +In 4.34795 7.30142 13.21737 0.003413 0.001745 -0.00307 +In 10.23947 4.36543 4.35601 0.001208 0.001205 0.001575 +In 4.30743 10.25705 4.30349 0.008704 -0.004211 0.008246 +In 4.31121 4.31637 10.25753 0.005023 0.004659 -0.003658 +In 16.10078 10.2511 10.24998 -0.000663 -0.001582 -0.001716 +In 10.24976 16.09765 10.24856 -0.00071 0.000105 -0.001101 +In 10.25153 10.25198 16.11386 -0.000831 -0.001026 -6.1e-5 +In 16.09749 7.31595 7.31483 -0.000712 0.00109 0.000963 +In 13.17187 13.17396 4.39497 0.000406 0.000341 -0.000274 +In 13.16982 4.39034 13.17171 0.000571 -0.000808 0.000124 +In 7.319 16.09182 7.31814 0.000467 2.1e-5 0.000415 +In 7.30974 7.30929 16.11386 0.000831 0.001026 -6.1e-5 +In 4.39145 13.17093 13.17171 -0.000571 0.000808 0.000124 +In 10.24976 7.31257 1.46672 -0.000775 0.000881 4.3e-5 +In 7.31152 10.24871 1.46672 0.000775 -0.000881 4.3e-5 +In 10.24228 1.46945 7.31814 -0.000467 -2.1e-5 0.000415 +In 7.31151 1.46363 10.24856 0.00071 -0.000105 -0.001101 +In 1.46379 10.24532 7.31483 0.000712 -0.00109 0.000963 +In 1.4605 7.31018 10.24998 0.000663 0.001582 -0.001716 +In 4.38941 4.38731 4.39497 -0.000406 -0.000341 -0.000274 +In 16.10821 13.17793 7.31213 -0.000725 -0.001598 -0.0001 +In 13.1628 16.09625 7.31382 0.000662 0.001407 -5.9e-5 +In 16.10363 7.31382 13.17436 -0.00048 0.000871 -3.8e-5 +In 13.17745 7.31628 16.10889 -7.7e-5 0.000831 -0.000144 +In 7.31777 16.09588 13.16839 0.000172 0.00024 0.000769 +In 7.3204 13.18191 16.10955 3.7e-5 -0.000689 -0.000577 +In 16.10829 10.2526 4.38822 -0.00106 -0.000465 0.001559 +In 16.10016 4.38707 10.24602 -0.000968 0.000384 -0.001122 +In 10.24568 16.09444 4.39953 0.000509 0.000271 -0.00036 +In 10.24088 4.37937 16.10955 -3.7e-5 0.000689 -0.000577 +In 4.39634 16.09203 10.24407 -0.000687 0.000175 -0.000803 +In 4.38383 10.245 16.10889 7.7e-5 -0.000831 -0.000144 +In 13.17446 10.25385 1.46176 0.000151 -0.000644 -0.00064 +In 10.25061 13.17763 1.46318 -0.000257 0.000138 0.000255 +In 13.16493 1.46924 10.24407 0.000687 -0.000175 -0.000803 +In 10.2435 1.4654 13.16839 -0.000172 -0.00024 0.000769 +In 1.46111 13.1742 10.24602 0.000968 -0.000384 -0.001122 +In 1.45764 10.24745 13.17436 0.00048 -0.000871 -3.8e-5 +In 7.31066 4.38364 1.46318 0.000257 -0.000138 0.000255 +In 7.31559 1.46684 4.39953 -0.000509 -0.000271 -0.00036 +In 4.38681 7.30743 1.46176 -0.000151 0.000644 -0.00064 +In 4.39848 1.46502 7.31382 -0.000662 -0.001407 -5.9e-5 +In 1.45298 7.30868 4.38822 0.00106 0.000465 0.001559 +In 1.45307 4.38334 7.31213 0.000725 0.001598 -0.0001 +In 16.11008 13.18116 13.17995 -0.000626 -0.000217 -0.000218 +In 13.17293 16.10974 13.17712 0.00081 -0.000633 -5.7e-5 +In 13.17824 13.18584 16.10317 4.2e-5 -0.001015 0.000145 +In 16.09936 4.3765 4.38684 -0.000359 0.001741 0.000767 +In 4.39196 16.09682 4.39103 -0.000298 3.7e-5 0.000365 +In 4.38304 4.37543 16.10317 -4.2e-5 0.001015 0.000145 +In 13.17302 4.37892 1.45405 0.000689 0.000766 0.001437 +In 13.16932 1.46445 4.39103 0.000298 -3.7e-5 0.000365 +In 4.38825 13.18235 1.45405 -0.000689 -0.000766 0.001437 +In 1.46192 13.18478 4.38684 0.000359 -0.001741 0.000767 +In 4.38835 1.45154 13.17712 -0.00081 0.000633 -5.7e-5 +In 1.45119 4.38011 13.17995 0.000626 0.000217 -0.000218 +In 16.1151 16.12187 10.2507 -0.000831 -0.001454 -0.001332 +In 16.10159 10.2541 16.10269 -0.000129 -0.001417 -0.000597 +In 10.24753 16.10532 16.10064 -0.000136 -0.00091 -0.000496 +In 16.12503 7.30678 1.43721 -0.002407 0.001824 0.003272 +In 16.09168 1.45967 7.31416 6.1e-5 0.001591 0.000416 +In 7.31486 16.11347 1.46015 0.000752 -0.001056 8.3e-5 +In 1.4696 16.10161 7.31416 -6.1e-5 -0.001591 0.000416 +In 7.31375 1.45596 16.10064 0.000136 0.00091 -0.000496 +In 1.45968 7.30717 16.10269 0.000129 0.001417 -0.000597 +In 10.24641 1.44781 1.46015 -0.000752 0.001056 8.3e-5 +In 1.43624 10.2545 1.43721 0.002407 -0.001824 0.003272 +In 1.44617 1.43941 10.2507 0.000831 0.001454 -0.001332 +In 16.09501 16.10306 4.39075 0.000742 -0.000655 7.0e-6 +In 16.09538 4.38308 16.09859 0.000783 0.000411 0.000274 +In 16.09667 13.18002 1.46644 0.000704 -0.000294 -0.00016 +In 4.38922 16.09949 16.09827 -0.000349 -0.000184 0.000188 +In 13.17174 16.10239 1.46837 0.000977 -0.000483 -0.000203 +In 16.09446 1.46303 13.17513 0.000467 0.000105 7.2e-5 +In 13.17205 1.46178 16.09827 0.000349 0.000184 0.000188 +In 1.46681 16.09825 13.17513 -0.000467 -0.000105 7.2e-5 +In 1.4659 13.17819 16.09859 -0.000783 -0.000411 0.000274 +In 4.38954 1.45888 1.46837 -0.000977 0.000483 -0.000203 +In 1.46461 4.38126 1.46644 -0.000704 0.000294 -0.00016 +In 1.46626 1.45821 4.39075 -0.000742 0.000655 7.0e-6 +In 16.09961 16.10148 16.10082 0.000186 -0.0001 0.000378 +In 16.09819 1.46114 1.4643 0.000225 0.000102 0.000267 +In 1.46309 16.10013 1.4643 -0.000225 -0.000102 0.000267 +In 1.46167 1.45979 16.10082 -0.000186 0.0001 0.000378 +P 9.59608 9.4844 8.25801 0.010944 0.017381 0.022367 +P 7.9652 8.07687 8.25801 -0.010944 -0.017381 0.022367 +P 11.80572 11.78594 8.82868 0.008976 0.013386 -0.006233 +P 11.76653 8.75243 11.79659 -0.0041 0.006291 -0.004351 +P 8.77822 11.72003 11.75944 0.000952 0.002681 0.000167 +P 11.82909 8.79262 5.74128 -0.007506 -0.006142 0.00307 +P 11.72021 5.85056 8.80336 -0.008188 0.006693 -0.00603 +P 8.76793 11.7299 5.82329 0.000983 0.004529 -0.005498 +P 8.78306 5.84125 11.75944 -0.000952 -0.002681 0.000167 +P 5.84106 11.71071 8.80336 0.008188 -0.006693 -0.00603 +P 5.79474 8.80884 11.79659 0.0041 -0.006291 -0.004351 +P 8.79335 5.83138 5.82329 -0.000983 -0.004529 -0.005498 +P 5.73219 8.76866 5.74128 0.007506 0.006142 0.00307 +P 5.75556 5.77533 8.82868 -0.008976 -0.013386 -0.006233 +P 14.64029 8.78799 8.77981 -0.002732 -0.001023 0.000844 +P 8.79048 14.63085 8.78078 -0.00111 -0.002368 0.00103 +P 8.78064 8.78064 14.66475 -0.0 0.0 -0.001429 +P 8.78064 8.78064 2.92222 -0.0 0.0 0.002139 +P 8.7708 2.93043 8.78078 0.00111 0.002368 0.00103 +P 2.92098 8.77329 8.77981 0.002732 0.001023 0.000844 +P 14.65016 11.71944 11.72134 0.00098 -0.000778 -0.000812 +P 11.7184 14.64378 11.71612 -0.000502 0.001075 0.000252 +P 11.71514 11.7154 14.64956 -0.000598 -9.5e-5 -0.000115 +P 14.64387 11.71353 5.85214 -0.00262 -0.001455 0.001666 +P 11.69619 14.61893 5.86415 0.00058 0.000973 -0.00073 +P 14.63867 5.85115 11.71106 -0.000748 -0.000487 0.000176 +P 11.71498 5.84072 14.65682 0.000126 0.000577 -0.002216 +P 5.86194 14.62323 11.704 -0.002131 0.001713 0.001631 +P 5.8463 11.72056 14.65682 -0.000126 -0.000577 -0.002216 +P 14.64324 5.84827 5.84501 0.00015 0.000596 0.001251 +P 11.70809 11.71235 2.92859 0.000682 0.001373 -0.001893 +P 11.69933 2.93804 11.704 0.002131 -0.001713 0.001631 +P 5.85664 14.63189 5.8495 -0.000116 0.000736 0.000415 +P 5.84614 5.84588 14.64956 0.000598 9.5e-5 -0.000115 +P 2.92261 11.71012 11.71106 0.000748 0.000487 0.000176 +P 11.7191 5.84177 2.91431 -0.000875 0.000414 -0.001077 +P 11.70464 2.92939 5.8495 0.000116 -0.000736 0.000415 +P 5.84217 11.71951 2.91431 0.000875 -0.000414 -0.001077 +P 2.91804 11.71301 5.84501 -0.00015 -0.000596 0.001251 +P 5.84287 2.91749 11.71612 0.000502 -0.001075 0.000252 +P 2.91112 5.84183 11.72134 -0.00098 0.000778 -0.000812 +P 5.85318 5.84892 2.92859 -0.000682 -0.001373 -0.001893 +P 5.86509 2.94234 5.86415 -0.00058 -0.000973 -0.00073 +P 2.91741 5.84775 5.85214 0.00262 0.001455 0.001666 +P 14.67857 14.67961 8.76741 -0.001308 -0.000989 0.001995 +P 14.6563 8.77321 14.65622 -0.002314 0.002436 -0.002688 +P 8.78043 14.64669 14.64544 0.001365 -0.001406 -0.001673 +P 14.6887 8.79721 2.87663 -0.003277 -0.002194 0.002671 +P 14.63507 2.92671 8.78068 -0.002695 0.00234 -0.001436 +P 8.78688 14.65631 2.90817 -0.001413 -0.001869 0.002254 +P 8.78085 2.91458 14.64544 -0.001365 0.001406 -0.001673 +P 2.92621 14.63457 8.78068 0.002695 -0.00234 -0.001436 +P 2.90497 8.78807 14.65622 0.002314 -0.002436 -0.002688 +P 8.7744 2.90496 2.90817 0.001413 0.001869 0.002254 +P 2.87258 8.76407 2.87663 0.003277 0.002194 0.002671 +P 2.88271 2.88167 8.76741 0.001308 0.000989 0.001995 +P 0.0019 11.71 8.78036 4.3e-5 -0.000782 0.001041 +P 0.0 8.78064 11.70985 -0.0 0.0 -0.000762 +P 11.70497 0.00286 8.78049 0.000331 -4.5e-5 0.00105 +P 8.78064 0.0 11.70677 -0.0 0.0 1.7e-5 +P 11.7127 8.7811 0.00707 -0.000782 -1.8e-5 -0.000719 +P 8.78075 11.71308 0.00782 0.000391 -0.000433 -0.000982 +P 0.0 8.78064 5.85302 -0.0 0.0 0.001251 +P 17.55938 5.85127 8.78036 -4.3e-5 0.000782 0.001041 +P 8.78064 0.0 5.8588 -0.0 0.0 -2.5e-5 +P 5.8563 17.55841 8.78049 -0.000331 4.5e-5 0.00105 +P 8.78052 5.8482 0.00782 -0.000391 0.000433 -0.000982 +P 5.84857 8.78018 0.00707 0.000782 1.8e-5 -0.000719 +P 14.63818 14.64349 14.63429 0.000134 -0.000655 0.000376 +P 14.63236 14.63856 2.9303 0.000845 -0.000334 -0.000738 +P 14.63115 2.92537 14.6346 0.001309 2.4e-5 -0.00014 +P 2.93012 14.6359 14.6346 -0.001309 -2.4e-5 -0.00014 +P 14.63177 2.92139 2.92401 0.000846 0.000297 0.000891 +P 2.9295 14.63989 2.92401 -0.000846 -0.000297 0.000891 +P 2.9231 2.91779 14.63429 -0.000134 0.000655 0.000376 +P 2.92892 2.92272 2.9303 -0.000845 0.000334 -0.000738 +P 0.00358 14.64255 11.7092 0.00039 -0.001707 0.000865 +P 0.00389 11.71455 14.64038 -0.000423 0.00085 -0.002148 +P 14.63188 0.00838 11.70759 -0.000168 0.000101 0.001186 +P 14.63726 11.71807 0.00028 -0.000356 0.00018 -8.1e-5 +P 11.70654 0.00694 14.63527 0.001931 -0.000826 -0.001237 +P 11.71056 14.64353 0.0012 0.001089 -0.001385 -0.00041 +P 0.00357 14.64535 5.84967 0.000225 -0.00272 -8.2e-5 +P 14.62703 17.56032 5.85222 0.000309 0.000416 -0.000265 +P 17.55738 5.84673 14.64038 0.000423 -0.00085 -0.002148 +P 14.63871 5.84573 0.00029 -0.000935 9.2e-5 -0.000551 +P 0.00284 11.71887 2.92379 -0.000992 -0.000502 0.00142 +P 5.85474 17.55434 14.63527 -0.001931 0.000826 -0.001237 +P 5.85428 14.64661 0.00163 -0.001011 -0.001856 0.000239 +P 11.70666 17.55802 2.93422 0.000884 0.00033 -0.000364 +P 17.5577 2.91873 11.7092 -0.00039 0.001707 0.000865 +P 11.707 2.91467 0.00163 0.001011 0.001856 0.000239 +P 17.55843 5.84241 2.92379 0.000992 0.000502 0.00142 +P 2.9294 17.55289 11.70759 0.000168 -0.000101 0.001186 +P 17.55771 2.91592 5.84967 -0.000225 0.00272 -8.2e-5 +P 2.92256 11.71554 0.00029 0.000935 -9.2e-5 -0.000551 +P 5.85462 0.00325 2.93422 -0.000884 -0.00033 -0.000364 +P 2.93424 0.00095 5.85222 -0.000309 -0.000416 -0.000265 +P 5.85071 2.91775 0.0012 -0.001089 0.001385 -0.00041 +P 2.92402 5.8432 0.00028 0.000356 -0.00018 -8.1e-5 +P 0.0 0.0 8.77085 -0.0 0.0 0.00277 +P 0.0 8.78064 17.54037 -0.0 0.0 0.001444 +P 8.78064 0.0 17.55662 -0.0 0.0 -0.000356 +P 0.0 0.0 14.63474 -0.0 0.0 0.000447 +P 0.00087 14.63816 0.00101 -0.000182 0.000474 -6.3e-5 +P 14.63429 0.00051 0.0015 0.001034 -0.000107 -0.000134 +P 0.0 0.0 2.92726 -0.0 0.0 -0.000609 +P 17.56041 2.92312 0.00101 0.000182 -0.000474 -6.3e-5 +P 2.92698 17.56077 0.0015 -0.001034 0.000107 -0.000134 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64730889 stress="-6.4593 0.74311 0.0 0.74311 -7.08141 0.0 0.0 0.0 -6.2234" pbc="T T T" +In 10.41499 10.35305 10.42326 -0.000698 0.00565 0.02073 +In 10.42013 7.24839 7.15727 -0.011047 0.002402 0.01095 +In 7.14114 10.31288 7.15727 0.011047 -0.002402 0.01095 +In 7.14629 7.20823 10.42326 0.000698 -0.00565 0.02073 +In 13.1729 10.26342 7.32934 0.00645 -0.006048 -0.004701 +In 13.1879 7.33125 10.25115 -0.003645 -7.4e-5 -0.001654 +In 10.25464 13.1363 7.3473 -0.003788 0.008709 -0.002698 +In 10.2449 7.31065 13.21991 -0.00086 0.005343 -0.005172 +In 7.34231 13.1661 10.24608 -0.001737 -0.002264 -0.003205 +In 7.31637 10.25063 13.21991 0.00086 -0.005343 -0.005172 +In 10.24455 10.2393 4.38764 0.001824 -0.000689 -0.003687 +In 10.21897 4.39517 10.24608 0.001737 0.002264 -0.003205 +In 4.37338 10.23003 10.25115 0.003645 7.4e-5 -0.001654 +In 7.31672 7.32197 4.38764 -0.001824 0.000689 -0.003687 +In 7.30664 4.42498 7.3473 0.003788 -0.008709 -0.002698 +In 4.38837 7.29786 7.32934 -0.00645 0.006048 -0.004701 +In 13.25005 13.24488 10.25839 -0.00958 -0.008444 -0.016083 +In 13.21305 10.26053 13.21693 -0.005321 -0.012101 -0.002625 +In 10.25663 13.19231 13.19639 -0.006211 -0.000666 0.00152 +In 13.25336 7.3036 4.30394 -0.014217 0.015804 0.013331 +In 13.17562 4.38722 7.31171 -0.003464 0.002241 0.00388 +In 7.32117 13.19558 4.3562 0.003864 0.000732 0.000862 +In 4.38566 13.17405 7.31171 0.003464 -0.002241 0.00388 +In 7.30464 4.36896 13.19639 0.006211 0.000666 0.00152 +In 4.34823 7.30074 13.21693 0.005321 0.012101 -0.002625 +In 10.2401 4.36569 4.3562 -0.003864 -0.000732 0.000862 +In 4.30791 10.25767 4.30394 0.014217 -0.015804 0.013331 +In 4.31122 4.3164 10.25839 0.00958 0.008444 -0.016083 +In 16.10054 10.25096 10.24981 0.001241 -0.002297 -0.001864 +In 10.24972 16.09755 10.24851 -0.001321 0.001105 -0.001768 +In 10.25145 10.25191 16.11358 -0.00109 -0.00167 0.002559 +In 16.09737 7.31593 7.31494 -0.000331 0.002787 0.001428 +In 13.17182 13.17395 4.39491 0.001577 0.00099 -0.000132 +In 13.16985 4.39029 13.17167 0.001191 -0.00127 0.000823 +In 7.31896 16.09187 7.3182 0.001602 -0.000517 0.00066 +In 7.30983 7.30936 16.11358 0.00109 0.00167 0.002559 +In 4.39143 13.17099 13.17167 -0.001191 0.00127 0.000823 +In 10.24965 7.31255 1.46668 -0.00081 0.002406 0.000283 +In 7.31163 10.24873 1.46668 0.00081 -0.002406 0.000283 +In 10.24231 1.4694 7.3182 -0.001602 0.000517 0.00066 +In 7.31156 1.46372 10.24851 0.001321 -0.001105 -0.001768 +In 1.46391 10.24534 7.31494 0.000331 -0.002787 0.001428 +In 1.46074 7.31031 10.24981 -0.001241 0.002297 -0.001864 +In 4.38946 4.38732 4.39491 -0.001577 -0.00099 -0.000132 +In 16.10811 13.17761 7.31225 -0.000735 0.000163 -0.001203 +In 13.16272 16.09639 7.3138 0.002655 0.001614 0.000328 +In 16.10351 7.31382 13.17421 1.8e-5 0.002066 0.001669 +In 13.17731 7.31633 16.10877 0.001447 0.001346 0.000467 +In 7.31766 16.09589 13.16834 0.001776 0.000368 0.002603 +In 7.32039 13.18168 16.10942 0.000178 0.001021 -0.000194 +In 16.10817 10.2525 4.38842 -0.00128 -0.000148 0.001228 +In 16.10009 4.38716 10.24596 -0.001672 -0.000243 -0.001537 +In 10.24573 16.09453 4.39947 0.000535 -0.000435 -0.000483 +In 10.24089 4.37959 16.10942 -0.000178 -0.001021 -0.000194 +In 4.39626 16.09212 10.24417 -0.000901 -0.000771 -0.002874 +In 4.38397 10.24494 16.10877 -0.001447 -0.001346 0.000467 +In 13.17439 10.25382 1.4617 0.001332 -0.001299 -0.000907 +In 10.2505 13.17761 1.4632 0.000354 0.000873 -5.6e-5 +In 13.16501 1.46915 10.24417 0.000901 0.000771 -0.002874 +In 10.24362 1.46538 13.16834 -0.001776 -0.000368 0.002603 +In 1.46119 13.17411 10.24596 0.001672 0.000243 -0.001537 +In 1.45776 10.24745 13.17421 -1.8e-5 -0.002066 0.001669 +In 7.31077 4.38367 1.4632 -0.000354 -0.000873 -5.6e-5 +In 7.31554 1.46674 4.39947 -0.000535 0.000435 -0.000483 +In 4.38689 7.30746 1.4617 -0.001332 0.001299 -0.000907 +In 4.39856 1.46488 7.3138 -0.002655 -0.001614 0.000328 +In 1.45311 7.30877 4.38842 0.00128 0.000148 0.001228 +In 1.45316 4.38367 7.31225 0.000735 -0.000163 -0.001203 +In 16.10971 13.18116 13.17978 0.002799 -0.000379 0.001362 +In 13.17317 16.10945 13.177 -0.0007 0.001715 0.001159 +In 13.17821 13.18557 16.10296 0.000358 0.000543 0.002403 +In 16.09914 4.37694 4.38689 0.001556 -0.000897 0.001227 +In 4.39201 16.09671 4.39107 -0.001347 0.001301 0.000258 +In 4.38307 4.3757 16.10296 -0.000358 -0.000543 0.002403 +In 13.17321 4.3791 1.4544 -0.000358 -0.000276 -0.000768 +In 13.16927 1.46456 4.39107 0.001347 -0.001301 0.000258 +In 4.38807 13.18218 1.4544 0.000358 0.000276 -0.000768 +In 1.46213 13.18433 4.38689 -0.001556 0.000897 0.001227 +In 4.38811 1.45183 13.177 0.0007 -0.001715 0.001159 +In 1.45157 4.38011 13.17978 -0.002799 0.000379 0.001362 +In 16.115 16.12172 10.25125 -0.000801 -0.001733 -0.008637 +In 16.10153 10.25434 16.10259 0.000353 -0.005863 -0.000667 +In 10.24777 16.10522 16.10061 -0.003109 -0.001132 -0.001213 +In 16.12487 7.30646 1.43751 -0.003787 0.007584 0.003948 +In 16.09175 1.4598 7.31413 -0.000531 0.002476 0.001783 +In 7.31482 16.11336 1.46025 0.002172 -0.001513 -0.001121 +In 1.46953 16.10148 7.31413 0.000531 -0.002476 0.001783 +In 7.3135 1.45606 16.10061 0.003109 0.001132 -0.001213 +In 1.45975 7.30694 16.10259 -0.000353 0.005863 -0.000667 +In 10.24645 1.44791 1.46025 -0.002172 0.001513 -0.001121 +In 1.4364 10.25481 1.43751 0.003787 -0.007584 0.003948 +In 1.44627 1.43956 10.25125 0.000801 0.001733 -0.008637 +In 16.09514 16.10303 4.39075 0.000325 -0.001215 0.000165 +In 16.09555 4.3831 16.09874 -0.000189 0.000798 -0.001364 +In 16.09685 13.1799 1.46633 -0.000433 0.000561 0.000694 +In 4.38904 16.09953 16.09835 0.001334 -0.00093 -0.000668 +In 13.17183 16.10243 1.46828 0.001124 -0.001634 0.000356 +In 16.09464 1.4629 13.17511 -0.000941 0.001819 0.000248 +In 13.17224 1.46175 16.09835 -0.001334 0.00093 -0.000668 +In 1.46663 16.09838 13.17511 0.000941 -0.001819 0.000248 +In 1.46573 13.17817 16.09874 0.000189 -0.000798 -0.001364 +In 4.38945 1.45885 1.46828 -0.001124 0.001634 0.000356 +In 1.46443 4.38137 1.46633 0.000433 -0.000561 0.000694 +In 1.46613 1.45825 4.39075 -0.000325 0.001215 0.000165 +In 16.09964 16.10148 16.10083 4.3e-5 -0.000164 0.000324 +In 16.0982 1.46117 1.46429 0.000272 -3.5e-5 0.000674 +In 1.46307 16.10011 1.46429 -0.000272 3.5e-5 0.000674 +In 1.46164 1.4598 16.10083 -4.3e-5 0.000164 0.000324 +P 9.59735 9.4857 8.26022 -0.028568 -0.008098 0.009262 +P 7.96393 8.07557 8.26022 0.028568 0.008098 0.009262 +P 11.80516 11.78539 8.82724 0.02843 0.039039 -0.003784 +P 11.76559 8.75309 11.79545 8.7e-5 0.009661 0.000975 +P 8.77843 11.71995 11.75926 0.001996 0.00661 0.001179 +P 11.82763 8.79298 5.74272 -0.003188 -0.016992 -0.007514 +P 11.7195 5.85134 8.80261 -0.009899 0.005898 -0.00566 +P 8.76817 11.73004 5.8232 0.000699 0.008995 -0.012292 +P 8.78285 5.84133 11.75926 -0.001996 -0.00661 0.001179 +P 5.84178 11.70994 8.80261 0.009899 -0.005898 -0.00566 +P 5.79568 8.80819 11.79545 -8.7e-5 -0.009661 0.000975 +P 8.79311 5.83124 5.8232 -0.000699 -0.008995 -0.012292 +P 5.73364 8.76829 5.74272 0.003188 0.016992 -0.007514 +P 5.75611 5.77588 8.82724 -0.02843 -0.039039 -0.003784 +P 14.64002 8.78794 8.77989 -0.003236 -0.001943 0.000925 +P 8.79039 14.63078 8.78091 -0.001841 -0.004633 0.000801 +P 8.78064 8.78064 14.66469 -0.0 -0.0 -0.002257 +P 8.78064 8.78064 2.92225 -0.0 -0.0 0.004916 +P 8.77088 2.93049 8.78091 0.001841 0.004633 0.000801 +P 2.92125 8.77334 8.77989 0.003236 0.001943 0.000925 +P 14.65007 11.71935 11.72128 0.002739 -0.000635 -0.001718 +P 11.71832 14.64373 11.71613 5.1e-5 0.002857 6.0e-5 +P 11.71508 11.71532 14.64961 -0.000518 0.00058 -0.000642 +P 14.64366 11.71349 5.85223 -0.00392 -0.003009 0.002639 +P 11.69644 14.61914 5.86418 -0.0013 2.8e-5 -0.002129 +P 14.6387 5.85113 11.71123 -0.002134 -0.000766 -0.001986 +P 11.7151 5.84075 14.65672 -0.001107 0.001084 -0.003821 +P 5.86176 14.62352 11.70416 -0.002971 0.000993 0.001525 +P 5.84617 11.72052 14.65672 0.001107 -0.001084 -0.003821 +P 14.64311 5.84845 5.84508 0.001444 -0.000273 0.001728 +P 11.70836 11.71244 2.92835 -0.001247 0.002065 -0.001589 +P 11.69952 2.93776 11.70416 0.002971 -0.000993 0.001525 +P 5.85668 14.63187 5.84947 -0.000663 0.001955 0.001143 +P 5.84619 5.84595 14.64961 0.000518 -0.00058 -0.000642 +P 2.92257 11.71015 11.71123 0.002134 0.000766 -0.001986 +P 11.71895 5.84185 2.91443 -0.000196 0.00044 -0.003359 +P 11.70459 2.9294 5.84947 0.000663 -0.001955 0.001143 +P 5.84232 11.71943 2.91443 0.000196 -0.00044 -0.003359 +P 2.91816 11.71282 5.84508 -0.001444 0.000273 0.001728 +P 5.84295 2.91755 11.71613 -5.1e-5 -0.002857 6.0e-5 +P 2.9112 5.84193 11.72128 -0.002739 0.000635 -0.001718 +P 5.85291 5.84884 2.92835 0.001247 -0.002065 -0.001589 +P 5.86483 2.94213 5.86418 0.0013 -2.8e-5 -0.002129 +P 2.91761 5.84778 5.85223 0.00392 0.003009 0.002639 +P 14.67824 14.6793 8.7672 0.000138 0.000575 0.006652 +P 14.65599 8.7732 14.65594 -0.001532 0.005674 -0.00262 +P 8.78043 14.64644 14.64524 0.003045 -7.0e-5 -0.001068 +P 14.68805 8.79734 2.87724 -0.001003 -0.00641 0.000233 +P 14.63478 2.92695 8.78061 -0.002984 0.002733 -0.002972 +P 8.78687 14.65611 2.90841 -0.003017 -0.002018 0.002586 +P 8.78085 2.91483 14.64524 -0.003045 7.0e-5 -0.001068 +P 2.9265 14.63433 8.78061 0.002984 -0.002733 -0.002972 +P 2.90529 8.78808 14.65594 0.001532 -0.005674 -0.00262 +P 8.77441 2.90516 2.90841 0.003017 0.002018 0.002586 +P 2.87323 8.76394 2.87724 0.001003 0.00641 0.000233 +P 2.88303 2.88197 8.7672 -0.000138 -0.000575 0.006652 +P 0.0019 11.70996 8.78036 0.000139 -0.001592 0.002027 +P 0.0 8.78064 11.70984 -0.0 -0.0 -0.002019 +P 11.70503 0.00285 8.7805 -4.4e-5 0.000112 0.002045 +P 8.78064 -0.0 11.70682 -0.0 -0.0 -0.000752 +P 11.71268 8.78108 0.00705 -0.001506 0.00015 -0.001222 +P 8.78073 11.71303 0.00781 0.001229 -0.000521 -0.001748 +P 0.0 8.78064 5.85314 -0.0 -0.0 0.001619 +P 17.55938 5.85132 8.78036 -0.000139 0.001592 0.002027 +P 8.78064 -0.0 5.85876 -0.0 -0.0 0.000351 +P 5.85625 17.55842 8.7805 4.4e-5 -0.000112 0.002045 +P 8.78055 5.84825 0.00781 -0.001229 0.000521 -0.001748 +P 5.8486 8.78019 0.00705 0.001506 -0.00015 -0.001222 +P 14.63821 14.64344 14.6343 1.2e-5 -0.001019 0.000929 +P 14.63247 14.63848 2.93028 0.000819 3.7e-5 -0.00125 +P 14.63123 2.92542 14.63458 0.002247 -0.000565 0.000171 +P 2.93005 14.63585 14.63458 -0.002247 0.000565 0.000171 +P 14.63188 2.92141 2.92407 0.000816 0.000475 0.001532 +P 2.92939 14.63986 2.92407 -0.000816 -0.000475 0.001532 +P 2.92307 2.91783 14.6343 -1.2e-5 0.001019 0.000929 +P 2.92881 2.92279 2.93028 -0.000819 -3.7e-5 -0.00125 +P 0.00358 14.64241 11.70917 0.000793 -0.002158 0.002014 +P 0.00388 11.71451 14.64021 -0.000805 0.002112 -0.002669 +P 14.63186 0.00838 11.70755 0.00013 8.5e-5 0.002877 +P 14.63732 11.71805 0.00028 -0.001216 0.000466 -0.000106 +P 11.70661 0.00684 14.63517 0.003532 -0.000813 -0.001324 +P 11.71064 14.64347 0.00116 0.001538 -0.002376 -0.000245 +P 0.00354 14.64516 5.84969 0.00058 -0.004039 -0.000506 +P 14.6272 17.56036 5.85223 -0.000929 0.000515 -0.000806 +P 17.5574 5.84677 14.64021 0.000805 -0.002112 -0.002669 +P 14.63872 5.84579 0.00031 -0.001901 -0.000189 -0.00116 +P 0.00279 11.7188 2.92385 -0.001668 -0.000582 0.002651 +P 5.85467 17.55443 14.63517 -0.003532 0.000813 -0.001324 +P 5.8542 14.64641 0.00167 -0.001452 -0.001946 0.000336 +P 11.70674 17.55806 2.93411 0.001026 0.000341 0.000411 +P 17.55769 2.91887 11.70917 -0.000793 0.002158 0.002014 +P 11.70707 2.91486 0.00167 0.001452 0.001946 0.000336 +P 17.55849 5.84248 2.92385 0.001668 0.000582 0.002651 +P 2.92942 17.55289 11.70755 -0.00013 -8.5e-5 0.002877 +P 17.55773 2.91612 5.84969 -0.00058 0.004039 -0.000506 +P 2.92255 11.71549 0.00031 0.001901 0.000189 -0.00116 +P 5.85453 0.00322 2.93411 -0.001026 -0.000341 0.000411 +P 2.93407 0.00091 5.85223 0.000929 -0.000515 -0.000806 +P 5.85063 2.9178 0.00116 -0.001538 0.002376 -0.000245 +P 2.92396 5.84322 0.00028 0.001216 -0.000466 -0.000106 +P 0.0 -0.0 8.77075 -0.0 -0.0 0.006884 +P 0.0 8.78064 17.54068 -0.0 -0.0 0.000291 +P 8.78064 -0.0 17.55656 -0.0 -0.0 4.3e-5 +P 0.0 -0.0 14.63477 -0.0 -0.0 0.000767 +P 0.00088 14.63821 0.00101 -0.000517 0.000349 0.000126 +P 14.63441 0.00052 0.00149 0.00094 -0.000339 -4.6e-5 +P 0.0 -0.0 2.92718 -0.0 -0.0 -0.000298 +P 17.56039 2.92306 0.00101 0.000517 -0.000349 0.000126 +P 2.92686 17.56076 0.00149 -0.00094 0.000339 -4.6e-5 +217 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64766547 stress="-6.45967 0.74456 0.0 0.74456 -7.07564 0.0 0.0 0.0 -6.21994" pbc="T T T" +In 10.41587 10.35459 10.42334 -0.001946 0.004347 0.01904 +In 10.41851 7.24885 7.15778 -0.008567 0.00053 0.008677 +In 7.14277 10.31242 7.15778 0.008567 -0.00053 0.008677 +In 7.1454 7.20668 10.42334 0.001946 -0.004347 0.01904 +In 13.17287 10.26314 7.32922 0.00574 -0.006024 -0.004784 +In 13.18766 7.33115 10.25119 -0.004039 0.000129 -0.001852 +In 10.25442 13.13654 7.34696 -0.003234 0.009139 -0.002218 +In 10.24487 7.31079 13.21973 -0.000888 0.005231 -0.005535 +In 7.34204 13.16604 10.24616 -0.001466 -0.002019 -0.003483 +In 7.31641 10.25048 13.21973 0.000888 -0.005231 -0.005535 +In 10.24465 10.23952 4.38755 0.002287 -0.001625 -0.00393 +In 10.21924 4.39523 10.24616 0.001466 0.002019 -0.003483 +In 4.37361 10.23012 10.25119 0.004039 -0.000129 -0.001852 +In 7.31663 7.32176 4.38755 -0.002287 0.001625 -0.00393 +In 7.30685 4.42473 7.34696 0.003234 -0.009139 -0.002218 +In 4.3884 7.29814 7.32922 -0.00574 0.006024 -0.004784 +In 13.2498 13.24465 10.25827 -0.005742 -0.004556 -0.012545 +In 13.21281 10.26045 13.21671 -0.004293 -0.010862 -0.002001 +In 10.25665 13.19225 13.19635 -0.005717 0.000252 0.002009 +In 13.25282 7.3038 4.30445 -0.012224 0.013694 0.011226 +In 13.17536 4.38747 7.31166 -0.003382 0.002254 0.003996 +In 7.32106 13.19551 4.35628 0.002726 0.001785 -0.000481 +In 4.38591 13.17381 7.31166 0.003382 -0.002254 0.003996 +In 7.30462 4.36902 13.19635 0.005717 -0.000252 0.002009 +In 4.34846 7.30083 13.21671 0.004293 0.010862 -0.002001 +In 10.24022 4.36576 4.35628 -0.002726 -0.001785 -0.000481 +In 4.30845 10.25747 4.30445 0.012224 -0.013694 0.011226 +In 4.31148 4.31662 10.25827 0.005742 0.004556 -0.012545 +In 16.10049 10.25086 10.2497 0.001266 -0.001987 -0.001364 +In 10.24967 16.09755 10.24844 -0.001352 0.000787 -0.001469 +In 10.25139 10.25185 16.11356 -0.000753 -0.001179 0.002291 +In 16.09732 7.316 7.31501 -0.000191 0.002412 0.001502 +In 13.17184 13.17397 4.39489 0.001633 0.000965 -0.000135 +In 13.16989 4.39023 13.17168 0.001494 -0.00133 0.001162 +In 7.31899 16.09188 7.31824 0.001651 -0.000539 0.000923 +In 7.30989 7.30943 16.11356 0.000753 0.001179 0.002291 +In 4.39139 13.17104 13.17168 -0.001494 0.00133 0.001162 +In 10.24959 7.3126 1.46668 -0.001035 0.002289 0.000324 +In 7.31169 10.24868 1.46668 0.001035 -0.002289 0.000324 +In 10.24228 1.4694 7.31824 -0.001651 0.000539 0.000923 +In 7.31161 1.46373 10.24844 0.001352 -0.000787 -0.001469 +In 1.46396 10.24528 7.31501 0.000191 -0.002412 0.001502 +In 1.46079 7.31042 10.2497 -0.001266 0.001987 -0.001364 +In 4.38943 4.3873 4.39489 -0.001633 -0.000965 -0.000135 +In 16.10806 13.1775 7.31226 -0.001031 0.000566 -0.00065 +In 13.16276 16.09648 7.3138 0.002827 0.000994 0.000619 +In 16.10347 7.31388 13.1742 6.0e-6 0.001966 0.001639 +In 13.1773 7.31639 16.10874 0.001543 0.001214 7.7e-5 +In 7.31767 16.09591 13.16839 0.00182 0.000517 0.002636 +In 7.32039 13.18163 16.10936 0.000149 0.0012 -0.000326 +In 16.10809 10.25247 4.38852 -0.001501 -0.000142 0.000874 +In 16.10002 4.38719 10.24589 -0.001508 -0.000498 -0.001307 +In 10.24576 16.09455 4.39944 0.000473 -0.00038 -0.000712 +In 10.24089 4.37964 16.10936 -0.000149 -0.0012 -0.000326 +In 4.39621 16.09213 10.24414 -0.001209 -0.000686 -0.002635 +In 4.38398 10.24489 16.10874 -0.001543 -0.001214 7.7e-5 +In 13.1744 10.25377 1.46165 0.001561 -0.0013 -0.000667 +In 10.25047 13.17762 1.46321 5.1e-5 0.001179 -0.000329 +In 13.16506 1.46915 10.24414 0.001209 0.000686 -0.002635 +In 10.24361 1.46537 13.16839 -0.00182 -0.000517 0.002636 +In 1.46125 13.17409 10.24589 0.001508 0.000498 -0.001307 +In 1.4578 10.24739 13.1742 -6.0e-6 -0.001966 0.001639 +In 7.3108 4.38365 1.46321 -5.1e-5 -0.001179 -0.000329 +In 7.31551 1.46672 4.39944 -0.000473 0.00038 -0.000712 +In 4.38688 7.3075 1.46165 -0.001561 0.0013 -0.000667 +In 4.39851 1.46479 7.3138 -0.002827 -0.000994 0.000619 +In 1.45319 7.30881 4.38852 0.001501 0.000142 0.000874 +In 1.45321 4.38377 7.31226 0.001031 -0.000566 -0.00065 +In 16.10965 13.18115 13.17975 0.002611 -0.00038 0.001121 +In 13.17323 16.10939 13.17699 -0.000658 0.001539 0.001031 +In 13.17821 13.18549 16.10295 0.000428 0.000638 0.002231 +In 16.09911 4.37707 4.38693 0.001558 -0.000998 0.00098 +In 4.39199 16.09671 4.39109 -0.001438 0.001307 1.5e-5 +In 4.38307 4.37578 16.10295 -0.000428 -0.000638 0.002231 +In 13.17326 4.37915 1.4545 -0.000336 -0.000366 -0.001002 +In 13.16928 1.46456 4.39109 0.001438 -0.001307 1.5e-5 +In 4.38801 13.18213 1.4545 0.000336 0.000366 -0.001002 +In 1.46217 13.1842 4.38693 -0.001558 0.000998 0.00098 +In 4.38804 1.45188 13.17699 0.000658 -0.001539 0.001031 +In 1.45163 4.38012 13.17975 -0.002611 0.00038 0.001121 +In 16.11495 16.12162 10.25121 -0.00072 -0.001714 -0.00779 +In 16.10152 10.25426 16.10254 0.000588 -0.005275 -0.000616 +In 10.24778 16.10515 16.10057 -0.002719 -0.000844 -0.001144 +In 16.12472 7.30655 1.43772 -0.003355 0.006793 0.003325 +In 16.09176 1.45991 7.31416 -0.000353 0.002191 0.001806 +In 7.31486 16.11329 1.46026 0.001868 -0.001543 -0.001151 +In 1.46952 16.10137 7.31416 0.000353 -0.002191 0.001806 +In 7.3135 1.45612 16.10057 0.002719 0.000844 -0.001144 +In 1.45976 7.30701 16.10254 -0.000588 0.005275 -0.000616 +In 10.24641 1.44799 1.46026 -0.001868 0.001543 -0.001151 +In 1.43656 10.25472 1.43772 0.003355 -0.006793 0.003325 +In 1.44633 1.43966 10.25121 0.00072 0.001714 -0.00779 +In 16.0952 16.10298 4.39075 0.000324 -0.001266 0.000314 +In 16.0956 4.38313 16.09875 -0.000273 0.000958 -0.001491 +In 16.0969 13.17988 1.46632 -0.00045 0.000369 0.000714 +In 4.38901 16.09951 16.09836 0.001403 -0.001049 -0.000708 +In 13.17189 16.1024 1.46826 0.000881 -0.001537 0.00029 +In 16.09468 1.4629 13.17512 -0.000812 0.001819 0.000142 +In 13.17226 1.46176 16.09836 -0.001403 0.001049 -0.000708 +In 1.4666 16.09838 13.17512 0.000812 -0.001819 0.000142 +In 1.46567 13.17814 16.09875 0.000273 -0.000958 -0.001491 +In 4.38939 1.45888 1.46826 -0.000881 0.001537 0.00029 +In 1.46438 4.3814 1.46632 0.00045 -0.000369 0.000714 +In 1.46608 1.45829 4.39075 -0.000324 0.001266 0.000314 +In 16.09965 16.10147 16.10085 1.2e-5 -0.00019 4.2e-5 +In 16.09822 1.46117 1.4643 0.00014 5.7e-5 0.000685 +In 1.46306 16.1001 1.4643 -0.00014 -5.7e-5 0.000685 +In 1.46163 1.45981 16.10085 -1.2e-5 0.00019 4.2e-5 +P 9.59704 9.48594 8.26122 -0.026662 -0.004138 0.010101 +P 7.96424 8.07533 8.26122 0.026662 0.004138 0.010101 +P 11.80571 11.78622 8.82665 0.024252 0.03399 -0.005677 +P 11.76527 8.75356 11.79509 0.001212 0.006858 0.001677 +P 8.77855 11.72009 11.75923 -0.000142 0.007222 0.002032 +P 11.82704 8.79267 5.74302 -0.005035 -0.014472 -0.005576 +P 11.71899 5.85176 8.8022 -0.009028 0.005208 -0.003598 +P 8.76827 11.73032 5.82285 0.001537 0.007955 -0.011488 +P 8.78272 5.84118 11.75923 0.000142 -0.007222 0.002032 +P 5.84229 11.70951 8.8022 0.009028 -0.005208 -0.003598 +P 5.79601 8.80771 11.79509 -0.001212 -0.006858 0.001677 +P 8.79301 5.83096 5.82285 -0.001537 -0.007955 -0.011488 +P 5.73423 8.76861 5.74302 0.005035 0.014472 -0.005576 +P 5.75557 5.77506 8.82665 -0.024252 -0.03399 -0.005677 +P 14.63984 8.78787 8.77995 -0.002855 -0.002199 0.00108 +P 8.79032 14.63064 8.78098 -0.002219 -0.003897 0.000859 +P 8.78064 8.78064 14.66461 0.0 -0.0 -0.002119 +P 8.78064 8.78064 2.92239 0.0 -0.0 0.004492 +P 8.77096 2.93063 8.78098 0.002219 0.003897 0.000859 +P 2.92143 8.7734 8.77995 0.002855 0.002199 0.00108 +P 14.65012 11.7193 11.72122 0.001584 -0.00064 -0.001896 +P 11.7183 14.64378 11.71613 0.00021 0.002068 -0.000381 +P 11.71505 11.71531 14.64962 -0.000404 0.000151 -0.000876 +P 14.64349 11.7134 5.85233 -0.003196 -0.002879 0.001743 +P 11.69649 14.61922 5.86414 -0.001025 0.000681 -0.002441 +P 14.63866 5.8511 11.71124 -0.002617 -9.0e-5 -0.002392 +P 11.71511 5.84079 14.65658 -0.001567 0.001686 -0.004081 +P 5.86162 14.62364 11.70426 -0.002211 0.000393 0.000873 +P 5.84616 11.72048 14.65658 0.001567 -0.001686 -0.004081 +P 14.64311 5.84851 5.84515 0.000651 0.000287 0.001326 +P 11.70843 11.71252 2.92823 -0.000945 0.001669 -0.001346 +P 11.69966 2.93764 11.70426 0.002211 -0.000393 0.000873 +P 5.85668 14.63192 5.84949 -0.000583 0.001731 0.001192 +P 5.84623 5.84596 14.64962 0.000404 -0.000151 -0.000876 +P 2.92262 11.71018 11.71124 0.002617 9.0e-5 -0.002392 +P 11.7189 5.84188 2.91439 0.000221 0.000796 -0.002605 +P 11.70459 2.92936 5.84949 0.000583 -0.001731 0.001192 +P 5.84238 11.71939 2.91439 -0.000221 -0.000796 -0.002605 +P 2.91817 11.71276 5.84515 -0.000651 -0.000287 0.001326 +P 5.84298 2.9175 11.71613 -0.00021 -0.002068 -0.000381 +P 2.91116 5.84197 11.72122 -0.001584 0.00064 -0.001896 +P 5.85285 5.84875 2.92823 0.000945 -0.001669 -0.001346 +P 5.86478 2.94206 5.86414 0.001025 -0.000681 -0.002441 +P 2.91779 5.84788 5.85233 0.003196 0.002879 0.001743 +P 14.67814 14.67921 8.7673 0.000533 0.000744 0.005801 +P 14.65584 8.77334 14.65577 -0.001046 0.004765 -0.00192 +P 8.7805 14.64635 14.64514 0.002281 0.000479 -0.00027 +P 14.6878 8.79722 2.87746 -0.001389 -0.005745 0.000915 +P 14.6346 2.9271 8.78051 -0.002811 0.002703 -0.002778 +P 8.78678 14.65599 2.90856 -0.002473 -0.001301 0.001811 +P 8.78077 2.91492 14.64514 -0.002281 -0.000479 -0.00027 +P 2.92668 14.63418 8.78051 0.002811 -0.002703 -0.002778 +P 2.90544 8.78794 14.65577 0.001046 -0.004765 -0.00192 +P 8.77449 2.90528 2.90856 0.002473 0.001301 0.001811 +P 2.87348 8.76406 2.87746 0.001389 0.005745 0.000915 +P 2.88314 2.88206 8.7673 -0.000533 -0.000744 0.005801 +P 0.0019 11.7099 8.78042 0.00019 -0.001639 0.001521 +P 0.0 8.78064 11.70979 0.0 -0.0 -0.001995 +P 11.70504 0.00285 8.78055 -0.000333 0.000241 0.001511 +P 8.78064 -0.0 11.70681 0.0 -0.0 -0.000854 +P 11.71263 8.78108 0.00701 -0.001358 9.3e-5 -0.001056 +P 8.78075 11.713 0.00776 0.001048 -0.000458 -0.001399 +P 0.0 8.78064 5.85322 0.0 -0.0 0.001479 +P 17.55937 5.85137 8.78042 -0.00019 0.001639 0.001521 +P 8.78064 -0.0 5.85876 0.0 -0.0 0.000379 +P 5.85623 17.55842 8.78055 0.000333 -0.000241 0.001511 +P 8.78052 5.84828 0.00776 -0.001048 0.000458 -0.001399 +P 5.84865 8.78019 0.00701 0.001358 -9.3e-5 -0.001056 +P 14.63822 14.6434 14.63433 -1.6e-5 -0.000958 0.000963 +P 14.63252 14.63846 2.93024 0.000774 7.5e-5 -0.000875 +P 14.63131 2.92543 14.63458 0.001941 -0.00054 0.000547 +P 2.92996 14.63585 14.63458 -0.001941 0.00054 0.000547 +P 14.63194 2.92143 2.92413 0.000678 0.000533 0.001438 +P 2.92934 14.63984 2.92413 -0.000678 -0.000533 0.001438 +P 2.92306 2.91788 14.63433 1.6e-5 0.000958 0.000963 +P 2.92875 2.92282 2.93024 -0.000774 -7.5e-5 -0.000875 +P 0.0036 14.6423 11.70921 0.00077 -0.001551 0.001265 +P 0.00385 11.71455 14.64008 -0.000616 0.00125 -0.00176 +P 14.63185 0.00838 11.70761 0.000634 -7.1e-5 0.002144 +P 14.63731 11.71806 0.00028 -0.000656 -7.1e-5 -0.00024 +P 11.70672 0.00679 14.6351 0.002723 -0.000565 -0.000541 +P 11.71071 14.64339 0.00115 0.000978 -0.001769 -8.6e-5 +P 0.00355 14.64498 5.84969 0.000318 -0.00335 -0.00021 +P 14.62724 17.56039 5.85221 -0.000403 0.000539 -0.000617 +P 17.55742 5.84673 14.64008 0.000616 -0.00125 -0.00176 +P 14.63867 5.8458 0.00029 -0.001258 0.0002 -0.000854 +P 0.00273 11.71876 2.92394 -0.001323 -0.000983 0.002197 +P 5.85455 17.55449 14.6351 -0.002723 0.000565 -0.000541 +P 5.85414 14.64629 0.00169 -0.001057 -0.001444 0.000144 +P 11.7068 17.55808 2.93408 0.000682 0.000388 0.000117 +P 17.55767 2.91897 11.70921 -0.00077 0.001551 0.001265 +P 11.70713 2.91498 0.00169 0.001057 0.001444 0.000144 +P 17.55855 5.84252 2.92394 0.001323 0.000983 0.002197 +P 2.92942 17.55289 11.70761 -0.000634 7.1e-5 0.002144 +P 17.55772 2.91629 5.84969 -0.000318 0.00335 -0.00021 +P 2.9226 11.71547 0.00029 0.001258 -0.0002 -0.000854 +P 5.85447 0.0032 2.93408 -0.000682 -0.000388 0.000117 +P 2.93404 0.00088 5.85221 0.000403 -0.000539 -0.000617 +P 5.85056 2.91788 0.00115 -0.000978 0.001769 -8.6e-5 +P 2.92397 5.84322 0.00028 0.000656 7.1e-5 -0.00024 +P 0.0 -0.0 8.77089 0.0 -0.0 0.005647 +P 0.0 8.78064 17.5408 0.0 -0.0 0.000282 +P 8.78064 -0.0 17.55654 0.0 -0.0 -1.5e-5 +P 0.0 -0.0 14.6348 0.0 -0.0 0.000597 +P 0.00087 14.63824 0.00101 -0.000368 -9.0e-6 0.000234 +P 14.63448 0.00051 0.00149 0.000492 -0.000193 5.2e-5 +P 0.0 -0.0 2.92715 0.0 -0.0 0.000217 +P 17.5604 2.92303 0.00101 0.000368 9.0e-6 0.000234 +P 2.92679 17.56076 0.00149 -0.000492 0.000193 5.2e-5 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz new file mode 100644 index 0000000000..834377f64e --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz @@ -0,0 +1,7986 @@ +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.11837333 stress="-2.65866 8.52457 1.06957 8.52457 -2.65866 1.06957 1.06957 1.06957 0.10185" pbc="T T T" +In 8.78064 8.78064 8.93868 0.005701 0.005701 -0.688256 +In 10.32711 10.32711 10.30479 0.434781 0.434781 0.449786 +In 10.21432 7.34695 7.06001 0.071688 -0.082499 0.053605 +In 7.34695 10.21432 7.06001 -0.082499 0.071688 0.053605 +In 7.23416 7.23416 10.30479 -0.440334 -0.440334 0.438125 +In 1.47047 10.27595 7.34102 -0.000661 -0.037101 -0.033677 +In 1.42895 7.35862 10.25156 0.006525 -0.047337 -0.031616 +In 10.27595 1.47047 7.34102 -0.037101 -0.000661 -0.033677 +In 10.23622 7.32506 1.45972 0.010948 -0.014861 -0.023087 +In 7.35862 1.42895 10.25156 -0.047337 0.006525 -0.031616 +In 7.32506 10.23622 1.45972 -0.014861 0.010948 -0.023087 +In 10.27219 10.27219 4.328 -0.182298 -0.182298 0.276073 +In 10.20266 4.42481 10.25156 0.174714 -0.086332 0.100009 +In 4.42481 10.20266 10.25156 -0.086332 0.174714 0.100009 +In 7.28909 7.28909 4.328 0.183634 0.183634 0.267614 +In 7.28533 4.38329 7.34102 0.123976 0.007538 0.0525 +In 4.38329 7.28533 7.34102 0.007538 0.123976 0.0525 +In 1.51728 1.51728 10.26018 0.024994 0.024994 0.038546 +In 1.50489 10.25989 1.51402 0.00883 0.030523 -0.079162 +In 10.25989 1.50489 1.51402 0.030523 0.00883 -0.079162 +In 1.49747 7.31886 4.3511 -0.158014 -0.125619 0.199457 +In 1.4068 4.44696 7.33078 0.106754 -0.051646 0.124741 +In 7.31886 1.49747 4.3511 -0.125619 -0.158014 0.199457 +In 4.44696 1.4068 7.33078 -0.051646 0.106754 0.124741 +In 7.30138 4.34887 1.51402 -0.169777 0.09229 -0.222328 +In 4.34887 7.30138 1.51402 0.09229 -0.169777 -0.222328 +In 10.24242 4.35628 4.3511 0.278623 0.279647 0.343256 +In 4.35628 10.24242 4.3511 0.279647 0.278623 0.343256 +In 4.33648 4.33648 10.26018 0.285819 0.285819 0.339922 +In 1.47335 1.47335 4.39081 0.114123 0.114123 0.117424 +In 1.45411 4.39964 1.46027 0.11164 0.070428 0.054523 +In 4.39964 1.45411 1.46027 0.070428 0.11164 0.054523 +In 4.38041 4.38041 4.39081 -0.024136 -0.024136 0.329612 +P 0.06954 0.06954 8.81414 -0.070453 -0.070453 -0.02401 +P 0.04228 8.81699 0.07112 -0.052148 0.003402 -0.020303 +P 8.81699 0.04228 0.07112 0.003402 -0.052148 -0.020303 +P 0.06023 8.83624 5.78206 -0.000439 -0.014721 0.018941 +P 11.59534 5.96594 8.76514 0.094851 -0.098198 -0.03985 +P 8.83624 0.06023 5.78206 -0.014721 -0.000439 0.018941 +P 8.74428 5.81148 0.07112 0.004349 0.070821 -0.037415 +P 5.96594 11.59534 8.76514 -0.098198 0.094851 -0.03985 +P 5.81148 8.74428 0.07112 0.070821 0.004349 -0.037415 +P 8.72504 5.79353 5.78206 0.032626 0.012944 0.035606 +P 5.79353 8.72504 5.78206 0.012944 0.032626 0.035606 +P 5.78422 5.78422 8.81414 0.116787 0.116787 -0.023097 +P 2.92366 8.78965 8.78693 0.029721 -0.067315 -0.055315 +P 8.78965 2.92366 8.78693 -0.067315 0.029721 -0.055315 +P 8.78064 8.78064 2.93732 0.001727 0.001727 -0.074018 +P 2.94126 0.01279 0.01609 0.074473 -0.205775 -0.215996 +P 0.01279 2.94126 0.01609 -0.205775 0.074473 -0.215996 +P 0.0172 0.0172 2.95154 0.188992 0.188992 -0.352808 +P 2.93476 0.00831 5.85347 0.069965 -0.050235 0.015948 +P 0.00831 2.93476 5.85347 -0.050235 0.069965 0.015948 +P 2.90383 5.86629 11.69213 0.011672 -0.024043 0.093329 +P 11.70269 5.85858 2.9285 0.009219 0.026041 0.005641 +P 5.86629 2.90383 11.69213 -0.024043 0.011672 0.093329 +P 5.85858 11.70269 2.9285 0.026041 0.009219 0.005641 +P 2.91391 5.86579 5.8644 -0.027028 -0.126599 -0.096376 +P 5.86579 2.91391 5.8644 -0.126599 -0.027028 -0.096376 +P 5.83656 5.83656 2.95154 -0.196601 -0.196601 -0.384411 +P 2.96114 2.96114 8.77807 -0.399524 -0.399524 -0.494958 +P 2.95577 8.77942 2.95732 -0.322577 -0.003149 -0.290412 +P 8.77942 2.95577 2.95732 -0.003149 -0.322577 -0.290412 +P 2.9381 2.9381 2.9261 -0.091345 -0.091345 -0.119583 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33361511 stress="-2.60391 1.23113 0.03484 1.23113 -2.60391 0.03484 0.03484 0.03484 -0.97963" pbc="T T T" +In 8.78576 8.78576 8.84817 -0.008533 -0.008533 -0.02684 +In 10.34772 10.34772 10.36783 -0.011153 -0.011153 0.015535 +In 10.27829 7.28529 7.15254 0.021873 -0.026922 -0.015121 +In 7.28529 10.27829 7.15254 -0.026922 0.021873 -0.015121 +In 7.22001 7.22001 10.365 0.005545 0.005545 0.017993 +In 1.47215 10.25701 7.32907 -0.014673 -0.037692 -0.008398 +In 1.44371 7.32712 10.23477 0.004092 0.019293 0.001845 +In 10.25701 1.47215 7.32907 -0.037692 -0.014673 -0.008398 +In 10.24151 7.32349 1.46889 -0.001746 -0.008365 -0.01283 +In 7.32712 1.44371 10.23477 0.019293 0.004092 0.001845 +In 7.32349 10.24151 1.46889 -0.008365 -0.001746 -0.01283 +In 10.2726 10.2726 4.34671 -0.018283 -0.018283 0.030616 +In 10.23653 4.41268 10.23351 -0.023263 0.000963 0.005704 +In 4.41268 10.23653 10.23351 0.000963 -0.023263 0.005704 +In 7.2907 7.2907 4.34678 0.016245 0.016245 0.02306 +In 7.31092 4.38527 7.33141 0.012798 0.007382 -0.020779 +In 4.38527 7.31092 7.33141 0.007382 0.012798 -0.020779 +In 1.48913 1.48913 10.25435 0.01004 0.01004 0.009617 +In 1.51141 10.27092 1.47556 -0.013493 -0.013084 0.011722 +In 10.27092 1.51141 1.47556 -0.013084 -0.013493 0.011722 +In 1.48318 7.31216 4.37648 0.004651 0.00514 0.014575 +In 1.45661 4.39869 7.34219 0.012921 0.008228 -0.032607 +In 7.31216 1.48318 4.37648 0.00514 0.004651 0.014575 +In 4.39869 1.45661 7.34219 0.008228 0.012921 -0.032607 +In 7.29575 4.34096 1.47674 0.015428 0.042791 0.017085 +In 4.34096 7.29575 1.47674 0.042791 0.015428 0.017085 +In 10.25401 4.37344 4.37696 -0.010283 0.011937 0.004185 +In 4.37344 10.25401 4.37696 0.011937 -0.010283 0.004185 +In 4.36669 4.36669 10.25308 0.002838 0.002838 0.006277 +In 1.48242 1.48242 4.42201 -0.017979 -0.017979 -0.049967 +In 1.45917 4.40033 1.46941 0.01028 -0.028597 0.000457 +In 4.40033 1.45917 1.46941 -0.028597 0.01028 0.000457 +In 4.37489 4.37489 4.4222 0.017923 0.017923 -0.049782 +P 0.03929 0.03929 8.79464 -0.01571 -0.01571 -0.025013 +P 0.04981 8.78991 0.05493 -0.013544 -0.014584 0.015215 +P 8.78991 0.04981 0.05493 -0.014584 -0.013544 0.015215 +P 0.04566 8.81361 5.80131 -0.009867 0.009972 0.005914 +P 11.68075 5.88479 8.75623 0.018643 -0.034198 0.01766 +P 8.81361 0.04566 5.80131 0.009972 -0.009867 0.005914 +P 8.77372 5.80748 0.05541 0.02127 0.009318 0.007528 +P 5.88479 11.68075 8.75623 -0.034198 0.018643 0.01766 +P 5.80748 8.77372 0.05541 0.009318 0.02127 0.007528 +P 8.75001 5.81043 5.79984 0.005063 0.012463 0.014224 +P 5.81043 8.75001 5.79984 0.012463 0.005063 0.014224 +P 5.81819 5.81819 8.79426 0.020258 0.020258 -0.015077 +P 2.92666 8.78174 8.78627 0.005664 0.011947 -0.013432 +P 8.78174 2.92666 8.78627 0.011947 0.005664 -0.013432 +P 8.78154 8.78154 2.93499 0.003942 0.003942 -0.014436 +P 2.95343 0.00776 -0.01888 -0.008399 -0.000685 0.043804 +P 0.00776 2.95343 -0.01888 -0.000685 -0.008399 0.043804 +P 0.04055 0.04055 2.91225 -0.031201 -0.031201 0.016583 +P 2.94407 0.00553 5.8682 -0.037512 -0.003631 -0.00963 +P 0.00553 2.94407 5.8682 -0.003631 -0.037512 -0.00963 +P 2.90496 5.84957 11.68873 0.002835 0.001301 0.033906 +P 11.70692 5.85858 2.93606 0.003527 -0.005972 -0.031018 +P 5.84957 2.90496 11.68873 0.001301 0.002835 0.033906 +P 5.85858 11.70692 2.93606 -0.005972 0.003527 -0.031018 +P 2.91376 5.85199 5.86948 0.027833 0.009245 -0.0122 +P 5.85199 2.91376 5.86948 0.009245 0.027833 -0.0122 +P 5.81654 5.81654 2.91065 0.023357 0.023357 0.010629 +P 2.92798 2.92798 8.7743 -0.002218 -0.002218 0.004702 +P 2.92757 8.78518 2.93379 -0.003061 -0.010893 -0.011324 +P 8.78518 2.92757 2.93379 -0.010893 -0.003061 -0.011324 +P 2.92785 2.92785 2.92715 0.008537 0.008537 -0.006866 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33593847 stress="-2.5053 1.00567 0.17919 1.00567 -2.5053 0.17919 0.17919 0.17919 -1.01385" pbc="T T T" +In 8.78546 8.78546 8.83939 -0.003013 -0.003013 -0.03702 +In 10.34252 10.34252 10.3708 0.004087 0.004087 0.003111 +In 10.28515 7.27666 7.16466 0.059324 -0.023977 0.010772 +In 7.27666 10.28515 7.16466 -0.023977 0.059324 0.010772 +In 7.22486 7.22486 10.36654 -0.00435 -0.00435 0.030729 +In 1.46741 10.25325 7.32545 0.008839 -0.030319 0.013241 +In 1.45014 7.3239 10.23751 -0.014578 0.027233 -0.023045 +In 10.25325 1.46741 7.32545 -0.030319 0.008839 0.013241 +In 10.24194 7.32268 1.47147 0.007266 -0.003345 -0.018411 +In 7.3239 1.45014 10.23751 0.027233 -0.014578 -0.023045 +In 7.32268 10.24194 1.47147 -0.003345 0.007266 -0.018411 +In 10.27261 10.27261 4.34975 -0.017677 -0.017677 0.020376 +In 10.23615 4.40996 10.23296 0.003511 -0.009124 0.004441 +In 4.40996 10.23615 10.23296 -0.009124 0.003511 0.004441 +In 7.28993 7.28993 4.349 0.035509 0.035509 0.026707 +In 7.31217 4.39149 7.32767 0.029014 -0.025455 -0.005558 +In 4.39149 7.31217 7.32767 -0.025455 0.029014 -0.005558 +In 1.4821 1.4821 10.25305 0.007772 0.007772 0.011189 +In 1.51065 10.27058 1.47396 -0.019853 -0.012393 0.019374 +In 10.27058 1.51065 1.47396 -0.012393 -0.019853 0.019374 +In 1.48248 7.31347 4.38014 0.007149 0.008476 -0.020761 +In 1.46526 4.39096 7.33271 0.017755 -0.012386 0.000219 +In 7.31347 1.48248 4.38014 0.008476 0.007149 -0.020761 +In 4.39096 1.46526 7.33271 -0.012386 0.017755 0.000219 +In 7.29528 4.34148 1.47533 0.037639 0.04588 0.024641 +In 4.34148 7.29528 1.47533 0.04588 0.037639 0.024641 +In 10.25025 4.37356 4.37756 0.019468 0.009185 -0.001126 +In 4.37356 10.25025 4.37756 0.009185 0.019468 -0.001126 +In 4.37149 4.37149 10.24989 0.025657 0.025657 0.023712 +In 1.47898 1.47898 4.4213 -0.010355 -0.010355 -0.073419 +In 1.46168 4.3988 1.46901 0.000602 -0.03136 0.018452 +In 4.3988 1.46168 1.46901 -0.03136 0.000602 0.018452 +In 4.37851 4.37851 4.41799 0.002386 0.002386 -0.054182 +P 0.03186 0.03186 8.7897 -0.00288 -0.00288 0.00908 +P 0.0494 8.78892 0.0533 -0.006219 -0.038894 0.018343 +P 8.78892 0.0494 0.0533 -0.038894 -0.006219 0.018343 +P 0.04279 8.81107 5.80442 -0.025771 -0.010776 -0.007047 +P 11.69664 5.86968 8.75731 -0.015826 0.005777 0.017883 +P 8.81107 0.04279 5.80442 -0.010776 -0.025771 -0.007047 +P 8.77561 5.80821 0.05445 0.021737 0.005844 0.007434 +P 5.86968 11.69664 8.75731 0.005777 -0.015826 0.017883 +P 5.80821 8.77561 0.05445 0.005844 0.021737 0.007434 +P 8.75575 5.81447 5.80417 -0.016823 0.007561 -0.020811 +P 5.81447 8.75575 5.80417 0.007561 -0.016823 -0.020811 +P 5.8259 5.8259 8.79051 -0.004267 -0.004267 0.019206 +P 2.92686 8.78148 8.78212 0.008105 -0.00089 0.000224 +P 8.78148 2.92686 8.78212 -0.00089 0.008105 0.000224 +P 8.78252 8.78252 2.93598 -0.008136 -0.008136 -0.007732 +P 2.95077 0.00989 -0.01537 0.00451 -0.023955 0.011078 +P 0.00989 2.95077 -0.01537 -0.023955 0.00451 0.011078 +P 0.03947 0.03947 2.9104 -0.046473 -0.046473 0.025113 +P 2.93774 0.00334 5.86585 -0.002703 -0.002973 -0.003834 +P 0.00334 2.93774 5.86585 -0.002973 -0.002703 -0.003834 +P 2.90839 5.84749 11.69211 0.009225 0.004027 0.014788 +P 0.00088 5.85707 2.93615 0.005408 -0.005351 -0.016269 +P 5.84749 2.90839 11.69211 0.004027 0.009225 0.014788 +P 5.85707 0.00088 2.93615 -0.005351 0.005408 -0.016269 +P 2.91865 5.85427 5.86684 0.028103 -0.004935 -0.007719 +P 5.85427 2.91865 5.86684 -0.004935 0.028103 -0.007719 +P 5.81835 5.81835 2.9074 0.034121 0.034121 0.025428 +P 2.92879 2.92879 8.78851 -0.02118 -0.02118 -0.102837 +P 2.92752 8.78624 2.93159 -0.011709 -0.036968 0.00253 +P 8.78624 2.92752 2.93159 -0.036968 -0.011709 0.00253 +P 2.92703 2.92703 2.9292 0.013741 0.013741 0.002859 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34103578 stress="-2.44319 0.775 0.00706 0.775 -2.44319 0.00706 0.00706 0.00706 -1.07159" pbc="T T T" +In 8.78496 8.78496 8.82997 -0.007537 -0.007537 -0.036533 +In 10.33961 10.33961 10.37302 0.001678 0.001678 0.008026 +In 10.29562 7.26868 7.17353 0.029157 -0.026737 0.01461 +In 7.26868 10.29562 7.17353 -0.026737 0.029157 0.01461 +In 7.22751 7.22751 10.37067 0.000416 0.000416 0.013865 +In 1.46528 10.24773 7.32449 0.006845 -5.5e-5 0.005939 +In 1.45277 7.32464 10.2369 -0.004492 -0.002616 -0.0084 +In 10.24773 1.46528 7.32449 -5.5e-5 0.006845 0.005939 +In 10.24295 7.32181 1.47124 0.004729 -0.006875 0.006294 +In 7.32464 1.45277 10.2369 -0.002616 -0.004492 -0.0084 +In 7.32181 10.24295 1.47124 -0.006875 0.004729 0.006294 +In 10.27081 10.27081 4.35378 -0.034265 -0.034265 0.012535 +In 10.23627 4.40728 10.23307 0.013432 -0.005046 0.005879 +In 4.40728 10.23627 10.23307 -0.005046 0.013432 0.005879 +In 7.29307 7.29307 4.35316 0.03244 0.03244 0.015512 +In 7.31594 4.39287 7.32471 0.005341 -0.006603 0.006066 +In 4.39287 7.31594 7.32471 -0.006603 0.005341 0.006066 +In 1.47839 1.47839 10.25336 0.011386 0.011386 -0.001186 +In 1.50814 10.26909 1.47493 -0.017616 -0.021901 0.017757 +In 10.26909 1.50814 1.47493 -0.021901 -0.017616 0.017757 +In 1.48277 7.31517 4.38036 -0.003609 -0.016481 -0.013165 +In 1.47262 4.38474 7.32666 -0.012431 0.009887 -0.002936 +In 7.31517 1.48277 4.38036 -0.016481 -0.003609 -0.013165 +In 4.38474 1.47262 7.32666 0.009887 -0.012431 -0.002936 +In 7.29884 4.3465 1.47695 0.015211 0.025687 0.008929 +In 4.3465 7.29884 1.47695 0.025687 0.015211 0.008929 +In 10.24983 4.37458 4.37783 0.015128 -0.005111 -0.011586 +In 4.37458 10.24983 4.37783 -0.005111 0.015128 -0.011586 +In 4.37719 4.37719 10.25027 -0.012513 -0.012513 -0.001973 +In 1.47572 1.47572 4.41334 -0.006719 -0.006719 -0.030803 +In 1.46335 4.39461 1.47064 -0.001354 -0.000987 0.002313 +In 4.39461 1.46335 1.47064 -0.000987 -0.001354 0.002313 +In 4.38107 4.38107 4.40976 0.011765 0.011765 -0.018485 +P 0.0268 0.0268 8.78747 0.008684 0.008684 0.022038 +P 0.04851 8.78431 0.05413 0.000362 -0.008492 -0.002669 +P 8.78431 0.04851 0.05413 -0.008492 0.000362 -0.002669 +P 0.03831 8.80835 5.80569 0.00334 -0.023376 -0.011996 +P 11.7052 5.86059 8.75984 -0.00176 -8.2e-5 0.00506 +P 8.80835 0.03831 5.80569 -0.023376 0.00334 -0.011996 +P 8.77905 5.80928 0.05459 0.015267 0.000103 -0.006145 +P 5.86059 11.7052 8.75984 -8.2e-5 -0.00176 0.00506 +P 5.80928 8.77905 0.05459 0.000103 0.015267 -0.006145 +P 8.75771 5.81784 5.80481 0.01039 0.001772 -0.009914 +P 5.81784 8.75771 5.80481 0.001772 0.01039 -0.009914 +P 5.83039 5.83039 8.79007 -0.003378 -0.003378 0.002783 +P 2.92782 8.78121 8.77948 0.004137 -0.001153 0.018901 +P 8.78121 2.92782 8.77948 -0.001153 0.004137 0.018901 +P 8.78231 8.78231 2.93582 -0.00104 -0.00104 -0.017404 +P 2.94952 0.0088 -0.01198 -0.011075 -0.021643 -0.006283 +P 0.0088 2.94952 -0.01198 -0.021643 -0.011075 -0.006283 +P 0.03402 0.03402 2.91178 -0.036452 -0.036452 0.003936 +P 2.93342 0.00163 5.86395 0.004787 0.003826 -0.006708 +P 0.00163 2.93342 5.86395 0.003826 0.004787 -0.006708 +P 2.91153 5.84656 11.69579 -4.8e-5 0.02456 0.00616 +P 0.00238 5.85555 2.93455 0.005122 -0.001016 0.001137 +P 5.84656 2.91153 11.69579 0.02456 -4.8e-5 0.00616 +P 5.85555 0.00238 2.93455 -0.001016 0.005122 0.001137 +P 2.92466 5.85523 5.86436 -0.000609 -0.010642 -0.014087 +P 5.85523 2.92466 5.86436 -0.010642 -0.000609 -0.014087 +P 5.823 5.823 2.90793 0.038867 0.038867 0.024127 +P 2.92715 2.92715 8.78708 0.003611 0.003611 -0.03498 +P 2.92629 8.78313 2.93045 0.005374 0.00196 0.0142 +P 8.78313 2.92629 2.93045 0.00196 0.005374 0.0142 +P 2.92791 2.92791 2.9308 -0.001548 -0.001548 -0.000174 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3415103 stress="-2.40387 0.63106 -0.10014 0.63106 -2.40387 -0.10014 -0.10014 -0.10014 -1.10629" pbc="T T T" +In 8.78464 8.78464 8.82404 -0.010422 -0.010422 -0.036866 +In 10.33777 10.33777 10.37442 0.000355 0.000355 0.011034 +In 10.30221 7.26366 7.17911 0.009259 -0.027689 0.016751 +In 7.26366 10.30221 7.17911 -0.027689 0.009259 0.016751 +In 7.22919 7.22919 10.37328 0.003339 0.003339 0.003143 +In 1.46394 10.24425 7.32388 0.005533 0.019002 0.001326 +In 1.45442 7.3251 10.23652 0.001693 -0.021344 0.000736 +In 10.24425 1.46394 7.32388 0.019002 0.005533 0.001326 +In 10.2436 7.32127 1.47109 0.003118 -0.00919 0.022017 +In 7.3251 1.45442 10.23652 -0.021344 0.001693 0.000736 +In 7.32127 10.2436 1.47109 -0.00919 0.003118 0.022017 +In 10.26968 10.26968 4.35632 -0.044761 -0.044761 0.007619 +In 10.23634 4.40559 10.23313 0.019697 -0.002414 0.006761 +In 4.40559 10.23634 10.23313 -0.002414 0.019697 0.006761 +In 7.29505 7.29505 4.35578 0.030574 0.030574 0.008449 +In 7.31831 4.39374 7.32284 -0.009467 0.005253 0.013283 +In 4.39374 7.31831 7.32284 0.005253 -0.009467 0.013283 +In 1.47605 1.47605 10.25355 0.013565 0.013565 -0.008868 +In 1.50655 10.26816 1.47553 -0.016268 -0.027945 0.016756 +In 10.26816 1.50655 1.47553 -0.027945 -0.016268 0.016756 +In 1.48295 7.31624 4.3805 -0.010433 -0.032138 -0.00828 +In 1.47726 4.38082 7.32285 -0.031302 0.023866 -0.005152 +In 7.31624 1.48295 4.3805 -0.032138 -0.010433 -0.00828 +In 4.38082 1.47726 7.32285 0.023866 -0.031302 -0.005152 +In 7.30108 4.34967 1.47796 0.001243 0.013173 -0.000881 +In 4.34967 7.30108 1.47796 0.013173 0.001243 -0.000881 +In 10.24957 4.37522 4.378 0.012504 -0.01405 -0.018079 +In 4.37522 10.24957 4.378 -0.01405 0.012504 -0.018079 +In 4.38078 4.38078 10.25051 -0.035956 -0.035956 -0.017263 +In 1.47366 1.47366 4.40831 -0.004298 -0.004298 -0.003776 +In 1.4644 4.39196 1.47167 -0.002693 0.018172 -0.007889 +In 4.39196 1.4644 1.47167 0.018172 -0.002693 -0.007889 +In 4.38269 4.38269 4.40456 0.017795 0.017795 0.004185 +P 0.02361 0.02361 8.78606 0.015841 0.015841 0.030192 +P 0.04794 8.7814 0.05465 0.004676 0.01075 -0.016032 +P 8.7814 0.04794 0.05465 0.01075 0.004676 -0.016032 +P 0.03548 8.80663 5.80649 0.021515 -0.031587 -0.014993 +P 0.00307 5.85487 8.76143 0.007142 -0.003779 -0.002629 +P 8.80663 0.03548 5.80649 -0.031587 0.021515 -0.014993 +P 8.78121 5.80995 0.05468 0.011138 -0.003603 -0.014786 +P 5.85487 0.00307 8.76143 -0.003779 0.007142 -0.002629 +P 5.80995 8.78121 0.05468 -0.003603 0.011138 -0.014786 +P 8.75895 5.81996 5.80521 0.027718 -0.001902 -0.002891 +P 5.81996 8.75895 5.80521 -0.001902 0.027718 -0.002891 +P 5.83323 5.83323 8.78979 -0.002788 -0.002788 -0.007436 +P 2.92843 8.78105 8.77782 0.001645 -0.001301 0.030687 +P 8.78105 2.92843 8.77782 -0.001301 0.001645 0.030687 +P 8.78219 8.78219 2.93572 0.003425 0.003425 -0.02349 +P 2.94874 0.00811 -0.00984 -0.020874 -0.02022 -0.017215 +P 0.00811 2.94874 -0.00984 -0.02022 -0.020874 -0.017215 +P 0.03058 0.03058 2.91265 -0.030134 -0.030134 -0.009532 +P 2.93069 0.00056 5.86275 0.009575 0.008145 -0.008552 +P 0.00056 2.93069 5.86275 0.008145 0.009575 -0.008552 +P 2.91351 5.84598 11.69811 -0.005758 0.03737 0.000684 +P 0.00333 5.85459 2.93353 0.004914 0.001682 0.01205 +P 5.84598 2.91351 11.69811 0.03737 -0.005758 0.000684 +P 5.85459 0.00333 2.93353 0.001682 0.004914 0.01205 +P 2.92845 5.85583 5.8628 -0.018667 -0.014332 -0.018093 +P 5.85583 2.92845 5.8628 -0.014332 -0.018667 -0.018093 +P 5.82593 5.82593 2.90826 0.041884 0.041884 0.023352 +P 2.92611 2.92611 8.78618 0.018622 0.018622 0.007323 +P 2.92551 8.78117 2.92973 0.016058 0.026386 0.021312 +P 8.78117 2.92551 2.92973 0.026386 0.016058 0.021312 +P 2.92846 2.92846 2.93181 -0.011313 -0.011313 -0.001846 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34533956 stress="-2.33532 0.29339 -0.03624 0.29339 -2.33532 -0.03624 -0.03624 -0.03624 -1.17742" pbc="T T T" +In 8.78309 8.78309 8.81318 0.000693 0.000693 -0.022895 +In 10.33577 10.33577 10.37725 -0.009131 -0.009131 -0.010691 +In 10.31064 7.25486 7.18728 -0.004205 -0.004836 0.00562 +In 7.25486 10.31064 7.18728 -0.004836 -0.004205 0.00562 +In 7.23145 7.23145 10.37654 0.003133 0.003133 -0.01487 +In 1.46309 10.24257 7.32335 0.001433 0.017007 -0.001804 +In 1.45646 7.32315 10.23617 -0.002185 -0.01347 0.005343 +In 10.24257 1.46309 7.32335 0.017007 0.001433 -0.001804 +In 10.24467 7.3196 1.47347 0.012408 -0.005215 0.003045 +In 7.32315 1.45646 10.23617 -0.01347 -0.002185 0.005343 +In 7.3196 10.24467 1.47347 -0.005215 0.012408 0.003045 +In 10.26325 10.26325 4.36003 -0.026408 -0.026408 0.019376 +In 10.23869 4.40344 10.23399 0.016466 -0.00112 -0.000918 +In 4.40344 10.23869 10.23399 -0.00112 0.016466 -0.000918 +In 7.30078 7.30078 4.35968 0.03044 0.03044 0.024011 +In 7.31987 4.39531 7.32229 -0.010167 -0.001115 -0.003201 +In 4.39531 7.31987 7.32229 -0.001115 -0.010167 -0.003201 +In 1.47501 1.47501 10.25275 0.022526 0.022526 -0.004304 +In 1.50291 10.26389 1.47814 -0.002492 -0.014047 0.002867 +In 10.26389 1.50291 1.47814 -0.014047 -0.002492 0.002867 +In 1.48195 7.31373 4.3797 0.012681 -0.017371 -0.009106 +In 1.47882 4.3792 7.318 -0.01658 0.011155 -0.000858 +In 7.31373 1.48195 4.3797 -0.017371 0.012681 -0.009106 +In 4.3792 1.47882 7.318 0.011155 -0.01658 -0.000858 +In 7.30372 4.35472 1.479 0.004228 -0.001857 0.002757 +In 4.35472 7.30372 1.479 -0.001857 0.004228 0.002757 +In 10.25072 4.37432 4.3761 0.012037 -0.005006 0.001786 +In 4.37432 10.25072 4.3761 -0.005006 0.012037 0.001786 +In 4.38064 4.38064 10.24879 -0.018337 -0.018337 0.007448 +In 1.47087 1.47087 4.40228 -0.01555 -0.01555 0.013656 +In 1.46526 4.39111 1.47191 -0.009522 0.011927 -0.031772 +In 4.39111 1.46526 1.47191 0.011927 -0.009522 -0.031772 +In 4.38654 4.38654 4.39925 0.009805 0.009805 0.005004 +P 0.02188 0.02188 8.78797 0.007035 0.007035 0.006055 +P 0.04785 8.77939 0.05339 -0.005237 -0.005221 -0.014922 +P 8.77939 0.04785 0.05339 -0.005221 -0.005237 -0.014922 +P 0.03482 8.80107 5.80566 0.019025 -0.014636 0.008562 +P 0.00991 5.84805 8.7629 0.01209 -0.010636 0.007667 +P 8.80107 0.03482 5.80566 -0.014636 0.019025 0.008562 +P 8.78492 5.81029 0.05308 0.007147 0.003719 -0.009691 +P 5.84805 0.00991 8.7629 -0.010636 0.01209 0.007667 +P 5.81029 8.78492 0.05308 0.003719 0.007147 -0.009691 +P 8.76352 5.8221 5.80533 0.024583 -0.018567 0.004836 +P 5.8221 8.76352 5.80533 -0.018567 0.024583 0.004836 +P 5.83607 5.83607 8.78863 -0.008168 -0.008168 0.010919 +P 2.92929 8.78072 8.77951 -0.002003 0.00146 0.010737 +P 8.78072 2.92929 8.77951 0.00146 -0.002003 0.010737 +P 8.78244 8.78244 2.9329 -0.003051 -0.003051 -0.023753 +P 2.94546 0.00501 -0.00945 -0.020604 0.003993 0.009686 +P 0.00501 2.94546 -0.00945 0.003993 -0.020604 0.009686 +P 0.02328 0.02328 2.91253 -0.013499 -0.013499 0.007416 +P 2.92875 0.00029 5.86042 0.002164 0.009342 -0.004963 +P 0.00029 2.92875 5.86042 0.009342 0.002164 -0.004963 +P 2.91505 5.84963 11.70078 0.010739 0.005005 -0.002336 +P 0.00495 5.85372 2.93379 -0.003093 -0.006319 0.002342 +P 5.84963 2.91505 11.70078 0.005005 0.010739 -0.002336 +P 5.85372 0.00495 2.93379 -0.006319 -0.003093 0.002342 +P 2.93052 5.85486 5.85897 -0.012401 -0.001328 0.00246 +P 5.85486 2.93052 5.85897 -0.001328 -0.012401 0.00246 +P 5.83403 5.83403 2.91132 0.018422 0.018422 0.006581 +P 2.9271 2.9271 8.78601 0.002782 0.002782 -0.004927 +P 2.9265 8.78202 2.93138 0.007287 0.001519 0.008291 +P 8.78202 2.9265 2.93138 0.001519 0.007287 0.008291 +P 2.92777 2.92777 2.93273 0.001126 0.001126 -0.011884 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34587897 stress="-2.28436 0.03748 0.01371 0.03748 -2.28436 0.01371 0.01371 0.01371 -1.23201" pbc="T T T" +In 8.7819 8.7819 8.80486 0.008742 0.008742 -0.012549 +In 10.33423 10.33423 10.37942 -0.015889 -0.015889 -0.027123 +In 10.31708 7.24812 7.19352 -0.015135 0.013311 -0.002573 +In 7.24812 10.31708 7.19352 0.013311 -0.015135 -0.002573 +In 7.23317 7.23317 10.37904 0.00303 0.00303 -0.028795 +In 1.46243 10.24127 7.32295 -0.0017 0.015458 -0.004214 +In 1.45802 7.32166 10.23591 -0.005151 -0.00745 0.008821 +In 10.24127 1.46243 7.32295 0.015458 -0.0017 -0.004214 +In 10.24549 7.31833 1.47529 0.019487 -0.002257 -0.011365 +In 7.32166 1.45802 10.23591 -0.00745 -0.005151 0.008821 +In 7.31833 10.24549 1.47529 -0.002257 0.019487 -0.011365 +In 10.25833 10.25833 4.36287 -0.012309 -0.012309 0.028601 +In 10.24049 4.40178 10.23464 0.0139 -4.5e-5 -0.006853 +In 4.40178 10.24049 10.23464 -4.5e-5 0.0139 -0.006853 +In 7.30517 7.30517 4.36266 0.030216 0.030216 0.03601 +In 7.32107 4.39652 7.32187 -0.010613 -0.005827 -0.015734 +In 4.39652 7.32107 7.32187 -0.005827 -0.010613 -0.015734 +In 1.47421 1.47421 10.25213 0.029351 0.029351 -0.000835 +In 1.50012 10.26062 1.48014 0.007946 -0.003562 -0.007685 +In 10.26062 1.50012 1.48014 -0.003562 0.007946 -0.007685 +In 1.48118 7.31181 4.37909 0.030459 -0.006087 -0.009694 +In 1.48001 4.37796 7.31429 -0.005161 0.001315 0.002062 +In 7.31181 1.48118 4.37909 -0.006087 0.030459 -0.009694 +In 4.37796 1.48001 7.31429 0.001315 -0.005161 0.002062 +In 7.30574 4.35859 1.47979 0.006568 -0.013347 0.005502 +In 4.35859 7.30574 1.47979 -0.013347 0.006568 0.005502 +In 10.2516 4.37362 4.37465 0.011788 0.001996 0.016961 +In 4.37362 10.2516 4.37465 0.001996 0.011788 0.016961 +In 4.38054 4.38054 10.24747 -0.004845 -0.004845 0.026177 +In 1.46874 1.46874 4.39766 -0.02408 -0.02408 0.027359 +In 1.46592 4.39046 1.47209 -0.014638 0.007253 -0.049881 +In 4.39046 1.46592 1.47209 0.007253 -0.014638 -0.049881 +In 4.38949 4.38949 4.39519 0.003679 0.003679 0.005889 +P 0.02056 0.02056 8.78943 0.000326 0.000326 -0.012337 +P 0.04778 8.77786 0.05242 -0.012757 -0.017405 -0.014113 +P 8.77786 0.04778 0.05242 -0.017405 -0.012757 -0.014113 +P 0.0343 8.79682 5.80502 0.016908 -0.001733 0.026641 +P 0.01514 5.84283 8.76402 0.016039 -0.016041 0.016068 +P 8.79682 0.0343 5.80502 -0.001733 0.016908 0.026641 +P 8.78775 5.81055 0.05186 0.004076 0.009325 -0.005823 +P 5.84283 0.01514 8.76402 -0.016041 0.016039 0.016068 +P 5.81055 8.78775 0.05186 0.009325 0.004076 -0.005823 +P 8.76702 5.82374 5.80542 0.022357 -0.031162 0.010784 +P 5.82374 8.76702 5.80542 -0.031162 0.022357 0.010784 +P 5.83824 5.83824 8.78773 -0.012224 -0.012224 0.024814 +P 2.92995 8.78046 8.7808 -0.004766 0.00356 -0.004568 +P 8.78046 2.92995 8.7808 0.00356 -0.004766 -0.004568 +P 8.78263 8.78263 2.93074 -0.008055 -0.008055 -0.024274 +P 2.94295 0.00264 -0.00915 -0.020536 0.022498 0.030085 +P 0.00264 2.94295 -0.00915 0.022498 -0.020536 0.030085 +P 0.01769 0.01769 2.91243 -0.000724 -0.000724 0.020286 +P 2.92727 9.0e-5 5.85865 -0.00348 0.010258 -0.002257 +P 9.0e-5 2.92727 5.85865 0.010258 -0.00348 -0.002257 +P 2.91624 5.85243 11.70282 0.023198 -0.01964 -0.00459 +P 0.00619 5.85305 2.93399 -0.009271 -0.012535 -0.00524 +P 5.85243 2.91624 11.70282 -0.01964 0.023198 -0.00459 +P 5.85305 0.00619 2.93399 -0.012535 -0.009271 -0.00524 +P 2.93211 5.85411 5.85604 -0.007726 0.008535 0.018051 +P 5.85411 2.93211 5.85604 0.008535 -0.007726 0.018051 +P 5.84023 5.84023 2.91366 0.000319 0.000319 -0.006375 +P 2.92786 2.92786 8.78589 -0.009355 -0.009355 -0.014422 +P 2.92726 8.78268 2.93264 0.000482 -0.017546 -0.001818 +P 8.78268 2.92726 2.93264 -0.017546 0.000482 -0.001818 +P 2.92725 2.92725 2.93343 0.010672 0.010672 -0.019564 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34868914 stress="-2.23848 -0.08711 -0.01863 -0.08711 -2.23848 -0.01863 -0.01863 -0.01863 -1.29296" pbc="T T T" +In 8.78169 8.78169 8.79363 0.007688 0.007688 0.000306 +In 10.33036 10.33036 10.3783 -0.006332 -0.006332 -0.031345 +In 10.32248 7.24215 7.20036 0.001866 0.003473 0.008028 +In 7.24215 10.32248 7.20036 0.003473 0.001866 0.008028 +In 7.23556 7.23556 10.37809 0.000525 0.000525 -0.020266 +In 1.46145 10.24184 7.32193 0.00828 0.004673 0.006722 +In 1.45913 7.31896 10.23679 0.018123 -0.001192 0.00341 +In 10.24184 1.46145 7.32193 0.004673 0.00828 0.006722 +In 10.24903 7.31656 1.47587 0.004912 -0.005919 -0.013087 +In 7.31896 1.45913 10.23679 -0.001192 0.018123 0.00341 +In 7.31656 10.24903 1.47587 -0.005919 0.004912 -0.013087 +In 10.25104 10.25104 4.36993 0.004141 0.004141 0.021077 +In 10.24441 4.39988 10.23448 0.003732 -0.020496 0.010219 +In 4.39988 10.24441 10.23448 -0.020496 0.003732 0.010219 +In 7.31423 7.31423 4.37087 -0.006149 -0.006149 0.02362 +In 7.32103 4.39713 7.31929 -0.002743 -0.006502 0.011529 +In 4.39713 7.32103 7.31929 -0.006502 -0.002743 0.011529 +In 1.47719 1.47719 10.25132 -0.002384 -0.002384 -0.003307 +In 1.49797 10.2564 1.48141 -0.013152 -0.000891 -0.002072 +In 10.2564 1.49797 1.48141 -0.000891 -0.013152 -0.002072 +In 1.48435 7.3088 4.37709 0.002319 0.00284 -0.000252 +In 1.4807 4.3767 7.3103 0.008077 -0.010975 0.003657 +In 7.3088 1.48435 4.37709 0.00284 0.002319 -0.000252 +In 4.3767 1.4807 7.3103 -0.010975 0.008077 0.003657 +In 7.30894 4.36126 1.48143 -0.003401 0.006116 -0.005171 +In 4.36126 7.30894 1.48143 0.006116 -0.003401 -0.005171 +In 10.25418 4.37309 4.37524 0.005864 -0.013374 0.002902 +In 4.37309 10.25418 4.37524 -0.013374 0.005864 0.002902 +In 4.37977 4.37977 10.24944 -0.002171 -0.002171 0.001024 +In 1.46309 1.46309 4.39599 0.01321 0.01321 -0.014688 +In 1.46473 4.39067 1.46567 0.010202 -0.003118 -0.004062 +In 4.39067 1.46473 1.46567 -0.003118 0.010202 -0.004062 +In 4.39337 4.39337 4.3913 -0.008991 -0.008991 -0.000877 +P 0.01908 0.01908 8.78947 0.008999 0.008999 0.00462 +P 0.046 8.77378 0.04943 -0.001517 0.005616 -0.004099 +P 8.77378 0.046 0.04943 0.005616 -0.001517 -0.004099 +P 0.03596 8.7917 5.80783 0.010736 -0.001276 0.008112 +P 0.02329 5.83469 8.76745 -0.002293 0.005574 -0.001871 +P 8.7917 0.03596 5.80783 -0.001276 0.010736 0.008112 +P 8.79154 5.81208 0.04967 -0.004143 0.002116 -0.006299 +P 5.83469 0.02329 8.76745 0.005574 -0.002293 -0.001871 +P 5.81208 8.79154 0.04967 0.002116 -0.004143 -0.006299 +P 8.77402 5.82149 5.80696 -0.005958 -0.00913 0.013602 +P 5.82149 8.77402 5.80696 -0.00913 -0.005958 0.013602 +P 5.83911 5.83911 8.79001 -0.013751 -0.013751 -0.001859 +P 2.93008 8.78064 8.78167 -0.006759 0.002568 -0.015905 +P 8.78064 2.93008 8.78167 0.002568 -0.006759 -0.015905 +P 8.78178 8.78178 2.92503 0.007508 0.007508 -0.005836 +P 2.93733 0.00291 -0.0048 -0.003399 0.002608 -0.005236 +P 0.00291 2.93733 -0.0048 0.002608 -0.003399 -0.005236 +P 0.01117 0.01117 2.91502 -0.00727 -0.00727 0.013467 +P 2.9251 0.00123 5.8563 -0.002529 0.001117 0.01192 +P 0.00123 2.9251 5.8563 0.001117 -0.002529 0.01192 +P 2.92068 5.85304 11.70456 0.00716 -0.00607 -0.006132 +P 0.00639 5.85062 2.93352 0.008764 -0.007452 -0.009295 +P 5.85304 2.92068 11.70456 -0.00607 0.00716 -0.006132 +P 5.85062 0.00639 2.93352 -0.007452 0.008764 -0.009295 +P 2.9329 5.85438 5.85507 0.006772 -0.006939 0.015223 +P 5.85438 2.9329 5.85507 -0.006939 0.006772 0.015223 +P 5.8474 5.8474 2.9155 0.004568 0.004568 0.011429 +P 2.92748 2.92748 8.78383 0.007598 0.007598 -0.016581 +P 2.92819 8.7811 2.93385 0.001041 0.004062 -0.007191 +P 8.7811 2.92819 2.93385 0.004062 0.001041 -0.007191 +P 2.92806 2.92806 2.93163 -0.006572 -0.006572 -0.01009 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34868782 stress="-2.23348 -0.09853 -0.02187 -0.09853 -2.23348 -0.02187 -0.02187 -0.02187 -1.29784" pbc="T T T" +In 8.78167 8.78167 8.79257 0.007576 0.007576 0.001086 +In 10.32999 10.32999 10.3782 -0.005712 -0.005712 -0.031847 +In 10.32299 7.24158 7.20101 0.003653 0.002335 0.009289 +In 7.24158 10.32299 7.20101 0.002335 0.003653 0.009289 +In 7.23578 7.23578 10.378 0.000502 0.000502 -0.019568 +In 1.46136 10.2419 7.32183 0.009153 0.003687 0.007691 +In 1.45923 7.3187 10.23687 0.02041 -0.000748 0.002953 +In 10.2419 1.46136 7.32183 0.003687 0.009153 0.007691 +In 10.24936 7.31639 1.47592 0.003695 -0.006342 -0.013205 +In 7.3187 1.45923 10.23687 -0.000748 0.02041 0.002953 +In 7.31639 10.24936 1.47592 -0.006342 0.003695 -0.013205 +In 10.25035 10.25035 4.3706 0.00548 0.00548 0.020603 +In 10.24478 4.3997 10.23446 0.002896 -0.022527 0.011835 +In 4.3997 10.24478 10.23446 -0.022527 0.002896 0.011835 +In 7.31508 7.31508 4.37165 -0.009296 -0.009296 0.022739 +In 7.32102 4.39719 7.31905 -0.001994 -0.006527 0.013978 +In 4.39719 7.32102 7.31905 -0.006527 -0.001994 0.013978 +In 1.47747 1.47747 10.25124 -0.005246 -0.005246 -0.003512 +In 1.49777 10.25599 1.48154 -0.015258 -0.000861 -0.001465 +In 10.25599 1.49777 1.48154 -0.000861 -0.015258 -0.001465 +In 1.48465 7.30851 4.3769 -0.000207 0.00355 0.00055 +In 1.48077 4.37659 7.30993 0.009405 -0.012223 0.003656 +In 7.30851 1.48465 4.3769 0.00355 -0.000207 0.00055 +In 4.37659 1.48077 7.30993 -0.012223 0.009405 0.003656 +In 7.30924 4.36151 1.48159 -0.004188 0.008095 -0.006083 +In 4.36151 7.30924 1.48159 0.008095 -0.004188 -0.006083 +In 10.25442 4.37304 4.37529 0.005424 -0.014863 0.001598 +In 4.37304 10.25442 4.37529 -0.014863 0.005424 0.001598 +In 4.3797 4.3797 10.24962 -0.001953 -0.001953 -0.001193 +In 1.46255 1.46255 4.39583 0.016465 0.016465 -0.018637 +In 1.46462 4.3907 1.46506 0.012492 -0.004068 7.0e-6 +In 4.3907 1.46462 1.46506 -0.004068 0.012492 7.0e-6 +In 4.39373 4.39373 4.39093 -0.010029 -0.010029 -0.001633 +P 0.01894 0.01894 8.78947 0.0098 0.0098 0.006224 +P 0.04583 8.77339 0.04915 -0.000455 0.007798 -0.003162 +P 8.77339 0.04583 0.04915 0.007798 -0.000455 -0.003162 +P 0.03612 8.79121 5.80809 0.010155 -0.00124 0.006359 +P 0.02406 5.83392 8.76778 -0.004026 0.007626 -0.003536 +P 8.79121 0.03612 5.80809 -0.00124 0.010155 0.006359 +P 8.7919 5.81223 0.04947 -0.004921 0.001432 -0.006347 +P 5.83392 0.02406 8.76778 0.007626 -0.004026 -0.003536 +P 5.81223 8.7919 0.04947 0.001432 -0.004921 -0.006347 +P 8.77468 5.82127 5.8071 -0.008646 -0.007035 0.013884 +P 5.82127 8.77468 5.8071 -0.007035 -0.008646 0.013884 +P 5.8392 5.8392 8.79022 -0.013886 -0.013886 -0.004379 +P 2.93009 8.78066 8.78175 -0.006946 0.002474 -0.016961 +P 8.78066 2.93009 8.78175 0.002474 -0.006946 -0.016961 +P 8.7817 8.7817 2.92449 0.008971 0.008971 -0.004105 +P 2.9368 0.00293 -0.00439 -0.001824 0.00073 -0.008556 +P 0.00293 2.9368 -0.00439 0.00073 -0.001824 -0.008556 +P 0.01055 0.01055 2.91526 -0.007912 -0.007912 0.012836 +P 2.9249 0.00134 5.85608 -0.002446 0.000251 0.013277 +P 0.00134 2.9249 5.85608 0.000251 -0.002446 0.013277 +P 2.9211 5.8531 11.70472 0.005653 -0.00478 -0.006242 +P 0.00641 5.85039 2.93348 0.010487 -0.006986 -0.009672 +P 5.8531 2.9211 11.70472 -0.00478 0.005653 -0.006242 +P 5.85039 0.00641 2.93348 -0.006986 0.010487 -0.009672 +P 2.93298 5.85441 5.85498 0.008155 -0.008418 0.014974 +P 5.85441 2.93298 5.85498 -0.008418 0.008155 0.014974 +P 5.84807 5.84807 2.91568 0.004971 0.004971 0.013118 +P 2.92745 2.92745 8.78364 0.009212 0.009212 -0.016783 +P 2.92828 8.78095 2.93397 0.001089 0.006117 -0.007685 +P 8.78095 2.92828 2.93397 0.006117 0.001089 -0.007685 +P 2.92814 2.92814 2.93146 -0.008175 -0.008175 -0.009219 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34967531 stress="-2.20389 -0.16866 0.00809 -0.16866 -2.20389 0.00809 0.00809 0.00809 -1.34852" pbc="T T T" +In 8.78262 8.78262 8.78881 -0.003501 -0.003501 0.0021 +In 10.32787 10.32787 10.3735 0.008182 0.008182 -0.010541 +In 10.32537 7.23982 7.20465 0.005505 -0.007187 -0.003787 +In 7.23982 10.32537 7.20465 -0.007187 0.005505 -0.003787 +In 7.23668 7.23668 10.37502 -0.006429 -0.006429 -0.021118 +In 1.46226 10.2426 7.32252 -0.007393 0.004963 0.003731 +In 1.46238 7.31766 10.23757 0.003156 0.006321 -0.004008 +In 10.2426 1.46226 7.32252 0.004963 -0.007393 0.003731 +In 10.25109 7.31492 1.47433 -0.003699 0.000442 -0.001805 +In 7.31766 1.46238 10.23757 0.006321 0.003156 -0.004008 +In 7.31492 10.25109 1.47433 0.000442 -0.003699 -0.001805 +In 10.24856 10.24856 4.37585 -0.00032 -0.00032 0.011558 +In 10.24654 4.39598 10.23601 -0.006988 -0.003931 -0.004773 +In 4.39598 10.24654 10.23601 -0.003931 -0.006988 -0.004773 +In 7.31698 7.31698 4.37759 0.001466 0.001466 -2.9e-5 +In 7.32074 4.39651 7.32005 -0.003238 0.000467 0.012798 +In 4.39651 7.32074 7.32005 0.000467 -0.003238 0.012798 +In 1.4778 1.4778 10.25048 0.003296 0.003296 -0.011479 +In 1.49495 10.25441 1.48178 -0.013564 0.008133 0.001737 +In 10.25441 1.49495 1.48178 0.008133 -0.013564 0.001737 +In 1.48572 7.30794 4.37629 0.003112 -0.006359 0.004445 +In 1.48228 4.3745 7.30903 -0.004714 0.006696 0.00228 +In 7.30794 1.48572 4.37629 -0.006359 0.003112 0.004445 +In 4.3745 1.48228 7.30903 0.006696 -0.004714 0.00228 +In 7.30979 4.36353 1.48134 -0.005902 0.013047 8.8e-5 +In 4.36353 7.30979 1.48134 0.013047 -0.005902 8.8e-5 +In 10.25605 4.37085 4.37571 0.000259 0.000146 9.0e-5 +In 4.37085 10.25605 4.37571 0.000146 0.000259 9.0e-5 +In 4.37917 4.37917 10.25015 -0.002079 -0.002079 -0.014709 +In 1.46281 1.46281 4.39272 0.003383 0.003383 -0.003586 +In 1.4659 4.39022 1.46283 0.00525 -0.004116 0.001854 +In 4.39022 1.4659 1.46283 -0.004116 0.00525 0.001854 +In 4.39372 4.39372 4.38936 -0.00521 -0.00521 -0.001563 +P 0.01975 0.01975 8.79033 0.005988 0.005988 -0.00429 +P 0.04515 8.77303 0.04768 0.002842 0.005383 -0.014964 +P 8.77303 0.04515 0.04768 0.005383 0.002842 -0.014964 +P 0.03807 8.78926 5.80993 1.1e-5 0.003543 0.005547 +P 0.02635 5.83213 8.76849 -0.000828 -0.003745 0.008994 +P 8.78926 0.03807 5.80993 0.003543 1.1e-5 0.005547 +P 8.79256 5.81295 0.04785 -0.004258 -0.004579 -0.013689 +P 5.83213 0.02635 8.76849 -0.003745 -0.000828 0.008994 +P 5.81295 8.79256 0.04785 -0.004579 -0.004258 -0.013689 +P 8.77594 5.81954 5.80952 0.00172 -0.000682 0.008412 +P 5.81954 8.77594 5.80952 -0.000682 0.00172 0.008412 +P 5.83762 5.83762 8.79042 -0.003811 -0.003811 -0.001824 +P 2.92919 8.78106 8.77976 0.003518 0.001438 0.00667 +P 8.78106 2.92919 8.77976 0.001438 0.003518 0.00667 +P 8.78262 8.78262 2.92195 -0.001471 -0.001471 0.017865 +P 2.9346 0.00312 -0.00403 -0.006417 0.003651 0.003229 +P 0.00312 2.9346 -0.00403 0.003651 -0.006417 0.003229 +P 0.00721 0.00721 2.9179 0.005082 0.005082 0.005793 +P 2.92381 0.00176 5.85707 -0.005838 0.010108 -0.00093 +P 0.00176 2.92381 5.85707 0.010108 -0.005838 -0.00093 +P 2.92341 5.85266 11.70448 0.002844 -0.000112 0.003795 +P 0.0079 5.84859 2.932 0.006458 -0.002728 0.000918 +P 5.85266 2.92341 11.70448 -0.000112 0.002844 0.003795 +P 5.84859 0.0079 2.932 -0.002728 0.006458 0.000918 +P 2.93436 5.85336 5.85667 -0.001915 -0.003147 -0.007609 +P 5.85336 2.93436 5.85667 -0.003147 -0.001915 -0.007609 +P 5.85124 5.85124 2.9181 -0.007101 -0.007101 0.008959 +P 2.92856 2.92856 8.78065 -0.001932 -0.001932 0.022231 +P 2.92875 8.78123 2.93335 -0.000843 0.003576 -0.010134 +P 8.78123 2.92875 2.93335 0.003576 -0.000843 -0.010134 +P 2.92731 2.92731 2.92959 0.004052 0.004052 -0.005148 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34966493 stress="-2.1979 -0.18008 0.01274 -0.18008 -2.1979 0.01274 0.01274 0.01274 -1.35522" pbc="T T T" +In 8.78278 8.78278 8.78822 -0.005208 -0.005208 0.001911 +In 10.32753 10.32753 10.37275 0.010226 0.010226 -0.007536 +In 10.32574 7.23954 7.20523 0.006009 -0.00887 -0.005567 +In 7.23954 10.32574 7.20523 -0.00887 0.006009 -0.005567 +In 7.23682 7.23682 10.37454 -0.007425 -0.007425 -0.021648 +In 1.4624 10.24271 7.32263 -0.009941 0.005231 0.003169 +In 1.46288 7.31749 10.23768 0.000676 0.007342 -0.005065 +In 10.24271 1.4624 7.32263 0.005231 -0.009941 0.003169 +In 10.25137 7.31469 1.47408 -0.004717 0.001399 -0.000144 +In 7.31749 1.46288 10.23768 0.007342 0.000676 -0.005065 +In 7.31469 10.25137 1.47408 0.001399 -0.004717 -0.000144 +In 10.24827 10.24827 4.37668 -0.001381 -0.001381 0.010456 +In 10.24682 4.39539 10.23626 -0.008449 -0.001184 -0.007333 +In 4.39539 10.24682 10.23626 -0.001184 -0.008449 -0.007333 +In 7.31728 7.31728 4.37853 0.003284 0.003284 -0.003287 +In 7.32069 4.39641 7.32021 -0.003457 0.001497 0.012701 +In 4.39641 7.32069 7.32021 0.001497 -0.003457 0.012701 +In 1.47785 1.47785 10.25036 0.004654 0.004654 -0.012786 +In 1.49451 10.25416 1.48182 -0.013556 0.009398 0.00227 +In 10.25416 1.49451 1.48182 0.009398 -0.013556 0.00227 +In 1.48589 7.30785 4.37619 0.003749 -0.008001 0.005009 +In 1.48252 4.37416 7.30889 -0.00683 0.009508 0.001965 +In 7.30785 1.48589 4.37619 -0.008001 0.003749 0.005009 +In 4.37416 1.48252 7.30889 0.009508 -0.00683 0.001965 +In 7.30988 4.36385 1.4813 -0.006097 0.014053 0.001069 +In 4.36385 7.30988 1.4813 0.014053 -0.006097 0.001069 +In 10.25631 4.3705 4.37578 -0.000411 0.002335 -0.00012 +In 4.3705 10.25631 4.37578 0.002335 -0.000411 -0.00012 +In 4.37908 4.37908 10.25023 -0.002139 -0.002139 -0.016746 +In 1.46286 1.46286 4.39223 0.001303 0.001303 -0.001464 +In 1.4661 4.39014 1.46247 0.004183 -0.004172 0.001981 +In 4.39014 1.4661 1.46247 -0.004172 0.004183 0.001981 +In 4.39372 4.39372 4.38911 -0.004401 -0.004401 -0.001664 +P 0.01988 0.01988 8.79047 0.005373 0.005373 -0.005936 +P 0.04504 8.77297 0.04745 0.003359 0.004993 -0.016841 +P 8.77297 0.04504 0.04745 0.004993 0.003359 -0.016841 +P 0.03838 8.78895 5.81022 -0.001595 0.004287 0.005425 +P 0.02671 5.83184 8.76861 -0.000305 -0.005559 0.010998 +P 8.78895 0.03838 5.81022 0.004287 -0.001595 0.005425 +P 8.79266 5.81307 0.04759 -0.004147 -0.005531 -0.014859 +P 5.83184 0.02671 8.76861 -0.005559 -0.000305 0.010998 +P 5.81307 8.79266 0.04759 -0.005531 -0.004147 -0.014859 +P 8.77614 5.81926 5.8099 0.003368 0.00032 0.007551 +P 5.81926 8.77614 5.8099 0.00032 0.003368 0.007551 +P 5.83737 5.83737 8.79045 -0.002208 -0.002208 -0.001417 +P 2.92905 8.78112 8.77945 0.005175 0.001267 0.010435 +P 8.78112 2.92905 8.77945 0.001267 0.005175 0.010435 +P 8.78276 8.78276 2.92155 -0.003102 -0.003102 0.021345 +P 2.93425 0.00315 -0.00398 -0.007177 0.004111 0.005127 +P 0.00315 2.93425 -0.00398 0.004111 -0.007177 0.005127 +P 0.00668 0.00668 2.91832 0.007115 0.007115 0.004705 +P 2.92364 0.00183 5.85722 -0.006389 0.011675 -0.003184 +P 0.00183 2.92364 5.85722 0.011675 -0.006389 -0.003184 +P 2.92378 5.85259 11.70444 0.002425 0.000642 0.005419 +P 0.00813 5.84831 2.93177 0.00582 -0.002055 0.002601 +P 5.85259 2.92378 11.70444 0.000642 0.002425 0.005419 +P 5.84831 0.00813 2.93177 -0.002055 0.00582 0.002601 +P 2.93458 5.8532 5.85694 -0.0035 -0.002319 -0.01119 +P 5.8532 2.93458 5.85694 -0.002319 -0.0035 -0.01119 +P 5.85174 5.85174 2.91848 -0.008989 -0.008989 0.008322 +P 2.92874 2.92874 8.78017 -0.003684 -0.003684 0.02845 +P 2.92882 8.78127 2.93325 -0.001147 0.003176 -0.010521 +P 8.78127 2.92882 2.93325 0.003176 -0.001147 -0.010521 +P 2.92718 2.92718 2.92929 0.005993 0.005993 -0.004502 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.26853891 stress="-3.2197 5.08787 0.13146 5.08787 -3.2197 0.13146 0.13146 0.13146 -0.25066" pbc="T T T" +In 8.78091 8.78091 8.90548 0.002804 0.002804 -0.197759 +In 10.34809 10.34809 10.32649 0.102463 0.102463 0.197895 +In 10.21778 7.34297 7.0626 0.103766 -0.088905 0.080145 +In 7.34297 10.21778 7.0626 -0.088905 0.103766 0.080145 +In 7.21292 7.21292 10.32593 -0.08411 -0.08411 0.198365 +In 1.47044 10.27416 7.3394 0.010425 -0.039152 -0.025395 +In 1.42926 7.35633 10.25004 -0.002155 -0.044114 -0.034491 +In 10.27416 1.47044 7.3394 -0.039152 0.010425 -0.025395 +In 10.23674 7.32434 1.45861 0.005079 -0.003201 -0.006423 +In 7.35633 1.42926 10.25004 -0.044114 -0.002155 -0.034491 +In 7.32434 10.23674 1.45861 -0.003201 0.005079 -0.006423 +In 10.26339 10.26339 4.34132 -0.013478 -0.013478 0.059437 +In 10.21109 4.42065 10.25639 0.083812 -0.022858 0.003242 +In 4.42065 10.21109 10.25639 -0.022858 0.083812 0.003242 +In 7.29795 7.29795 4.34091 0.015811 0.015811 0.05018 +In 7.29131 4.38365 7.34355 0.065387 -0.024125 -0.008869 +In 4.38365 7.29131 7.34355 -0.024125 0.065387 -0.008869 +In 1.51848 1.51848 10.26204 -0.010998 -0.010998 0.033249 +In 1.50531 10.26136 1.5102 -0.001633 0.035357 -0.094605 +In 10.26136 1.50531 1.5102 0.035357 -0.001633 -0.094605 +In 1.48985 7.3128 4.36072 -0.071019 -0.032691 0.083416 +In 1.41195 4.44447 7.3368 0.044368 -0.038547 0.080593 +In 7.3128 1.48985 4.36072 -0.032691 -0.071019 0.083416 +In 4.44447 1.41195 7.3368 -0.038547 0.044368 0.080593 +In 7.29319 4.35333 1.50329 -0.029719 0.00655 -0.108611 +In 4.35333 7.29319 1.50329 0.00655 -0.029719 -0.108611 +In 10.25586 4.36978 4.36765 0.042323 0.064186 0.081951 +In 4.36978 10.25586 4.36765 0.064186 0.042323 0.081951 +In 4.35027 4.35027 10.27658 0.005673 0.005673 0.015059 +In 1.47886 1.47886 4.39647 0.051112 0.051112 0.063416 +In 1.4595 4.40304 1.4629 0.015664 -0.002904 0.018729 +In 4.40304 1.4595 1.4629 -0.002904 0.015664 0.018729 +In 4.37924 4.37924 4.40671 -0.036719 -0.036719 0.108658 +P 0.06614 0.06614 8.81298 -0.018792 -0.018792 -0.059135 +P 0.03976 8.81716 0.07014 -0.002699 -0.039813 -0.014706 +P 8.81716 0.03976 0.07014 -0.039813 -0.002699 -0.014706 +P 0.06021 8.83553 5.78298 0.003667 -0.031925 0.039932 +P 11.59991 5.9612 8.76322 0.103965 -0.117218 -0.035549 +P 8.83553 0.06021 5.78298 -0.031925 0.003667 0.039932 +P 8.74449 5.8149 0.06932 0.049543 0.00818 -0.032075 +P 5.9612 11.59991 8.76322 -0.117218 0.103965 -0.035549 +P 5.8149 8.74449 0.06932 0.00818 0.049543 -0.032075 +P 8.72661 5.79415 5.78378 0.018377 0.003651 0.046227 +P 5.79415 8.72661 5.78378 0.003651 0.018377 0.046227 +P 5.78986 5.78986 8.81303 0.047066 0.047066 -0.083951 +P 2.92509 8.78641 8.78426 0.020304 -0.016646 4.7e-5 +P 8.78641 2.92509 8.78426 -0.016646 0.020304 4.7e-5 +P 8.78072 8.78072 2.93375 0.001109 0.001109 -0.054285 +P 2.94486 0.00287 0.00567 0.058135 -0.053582 -0.09903 +P 0.00287 2.94486 0.00567 -0.053582 0.058135 -0.09903 +P 0.02632 0.02632 2.93452 0.048593 0.048593 -0.102792 +P 2.93813 0.00589 5.85424 0.033194 0.008365 0.061211 +P 0.00589 2.93813 5.85424 0.008365 0.033194 0.061211 +P 2.90439 5.86513 11.69663 -0.030329 -0.002094 0.017613 +P 11.70314 5.85984 2.92877 0.007314 0.021932 -0.016387 +P 5.86513 2.90439 11.69663 -0.002094 -0.030329 0.017613 +P 5.85984 11.70314 2.92877 0.021932 0.007314 -0.016387 +P 2.9126 5.85969 5.85975 -0.002098 -0.05249 0.018273 +P 5.85969 2.9126 5.85975 -0.05249 -0.002098 0.018273 +P 5.82707 5.82707 2.933 -0.051198 -0.051198 -0.083042 +P 2.94187 2.94187 8.75419 -0.065209 -0.065209 -0.107004 +P 2.9402 8.77926 2.94331 -0.061744 0.021019 -0.060251 +P 8.77926 2.9402 2.94331 0.021019 -0.061744 -0.060251 +P 2.93369 2.93369 2.92033 -0.017026 -0.017026 -0.028265 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35005005 stress="-2.16639 -0.11567 0.03883 -0.11567 -2.16639 0.03883 0.03883 0.03883 -1.42169" pbc="T T T" +In 8.78265 8.78265 8.78614 -0.003912 -0.003912 -0.002113 +In 10.32763 10.32763 10.36876 0.011007 0.011007 -0.006022 +In 10.32806 7.2372 7.20672 0.007743 -0.006884 0.000487 +In 7.2372 10.32806 7.20672 -0.006884 0.007743 0.000487 +In 7.23635 7.23635 10.36966 -0.004858 -0.004858 -0.009071 +In 1.46157 10.24387 7.3235 0.000264 0.001024 -0.003242 +In 1.46495 7.31787 10.23741 -0.002662 -0.003288 0.002511 +In 10.24387 1.46157 7.3235 0.001024 0.000264 -0.003242 +In 10.25179 7.31396 1.47307 -0.004586 0.004423 0.000629 +In 7.31787 1.46495 10.23741 -0.003288 -0.002662 0.002511 +In 7.31396 10.25179 1.47307 0.004423 -0.004586 0.000629 +In 10.24696 10.24696 4.38142 0.002929 0.002929 -0.003425 +In 10.24673 4.39291 10.2362 0.003889 0.002105 0.005159 +In 4.39291 10.24673 10.2362 0.002105 0.003889 0.005159 +In 7.31892 7.31892 4.38178 -0.003816 -0.003816 -0.001696 +In 7.32003 4.3962 7.3226 -0.002607 -0.002414 -0.00695 +In 4.3962 7.32003 7.3226 -0.002414 -0.002607 -0.00695 +In 1.47871 1.47871 10.24809 -0.000898 -0.000898 0.008997 +In 1.49085 10.25448 1.48229 -0.001127 0.004723 -0.00252 +In 10.25448 1.49085 1.48229 0.004723 -0.001127 -0.00252 +In 1.48708 7.30638 4.3765 0.00258 0.00796 -0.004741 +In 1.48251 4.37419 7.30861 0.000211 0.002662 0.006938 +In 7.30638 1.48708 4.3765 0.00796 0.00258 -0.004741 +In 4.37419 1.48251 7.30861 0.002662 0.000211 0.006938 +In 7.30936 4.36708 1.48129 0.001158 0.003003 0.002135 +In 4.36708 7.30936 1.48129 0.003003 0.001158 0.002135 +In 10.25727 4.36945 4.37603 -0.002353 0.001094 -0.000944 +In 4.36945 10.25727 4.37603 0.001094 -0.002353 -0.000944 +In 4.37845 4.37845 10.24821 0.002038 0.002038 0.007267 +In 1.4632 1.4632 4.39008 0.002977 0.002977 0.002323 +In 1.46748 4.38926 1.46136 -0.004396 0.000738 -0.004112 +In 4.38926 1.46748 1.46136 0.000738 -0.004396 -0.004112 +In 4.3931 4.3931 4.3879 -0.003025 -0.003025 0.00261 +P 0.02114 0.02114 8.79017 0.003487 0.003487 -0.001855 +P 0.04509 8.77345 0.04418 -0.007014 0.000509 -0.002469 +P 8.77345 0.04509 0.04418 0.000509 -0.007014 -0.002469 +P 0.03938 8.78833 5.81213 -0.000139 -0.003999 0.000109 +P 0.0281 5.82994 8.77059 -8.2e-5 -0.001027 0.00951 +P 8.78833 0.03938 5.81213 -0.003999 -0.000139 0.000109 +P 8.79249 5.81275 0.0445 -0.00518 0.006499 -0.005347 +P 5.82994 0.0281 8.77059 -0.001027 -8.2e-5 0.00951 +P 5.81275 8.79249 0.0445 0.006499 -0.00518 -0.005347 +P 8.7774 5.81822 5.81246 -0.001618 -0.000251 -0.002304 +P 5.81822 8.7774 5.81246 -0.000251 -0.001618 -0.002304 +P 5.83607 5.83607 8.79038 -0.003809 -0.003809 -0.002795 +P 2.92921 8.78154 8.77966 -0.002453 0.002313 0.000123 +P 8.78154 2.92921 8.77966 0.002313 -0.002453 0.000123 +P 8.78291 8.78291 2.92294 -0.000904 -0.000904 0.006387 +P 2.93187 0.00385 -0.00304 -0.001596 -0.001534 0.00048 +P 0.00385 2.93187 -0.00304 -0.001534 -0.001596 0.00048 +P 0.00559 0.00559 2.92063 -0.000489 -0.000489 0.010249 +P 2.92207 0.00373 5.85739 0.000473 -0.000363 -0.004784 +P 0.00373 2.92207 5.85739 -0.000363 0.000473 -0.004784 +P 2.92556 5.85241 11.70505 0.000745 0.003821 -0.000537 +P 0.00988 5.8469 2.93121 -0.005181 0.005285 0.002637 +P 5.85241 2.92556 11.70505 0.003821 0.000745 -0.000537 +P 5.8469 0.00988 2.93121 0.005285 -0.005181 0.002637 +P 2.93495 5.85222 5.85644 0.002879 0.002743 0.000448 +P 5.85222 2.93495 5.85644 0.002743 0.002879 0.000448 +P 5.85246 5.85246 2.92116 -0.001967 -0.001967 0.008922 +P 2.92893 2.92893 8.78228 -0.003283 -0.003283 -0.007913 +P 2.92896 8.78189 2.93139 -0.002993 -0.004329 -0.002435 +P 8.78189 2.92896 2.93139 -0.004329 -0.002993 -0.002435 +P 2.9275 2.9275 2.92749 0.003756 0.003756 0.006568 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35003174 stress="-2.16221 -0.11306 0.04004 -0.11306 -2.16221 0.04004 0.04004 0.04004 -1.42321" pbc="T T T" +In 8.78264 8.78264 8.78601 -0.003854 -0.003854 -0.002539 +In 10.32764 10.32764 10.36852 0.011104 0.011104 -0.006488 +In 10.32821 7.23706 7.20681 0.008193 -0.007109 0.001084 +In 7.23706 10.32821 7.20681 -0.007109 0.008193 0.001084 +In 7.23632 7.23632 10.36936 -0.00478 -0.00478 -0.008894 +In 1.46152 10.24395 7.32355 0.000728 0.001006 -0.003456 +In 1.46507 7.31789 10.2374 -0.002586 -0.003875 0.002948 +In 10.24395 1.46152 7.32355 0.001006 0.000728 -0.003456 +In 10.25182 7.31392 1.47301 -0.004459 0.004435 0.000482 +In 7.31789 1.46507 10.2374 -0.003875 -0.002586 0.002948 +In 7.31392 10.25182 1.47301 0.004435 -0.004459 0.000482 +In 10.24688 10.24688 4.38171 0.003018 0.003018 -0.003759 +In 10.24673 4.39275 10.23619 0.00462 0.00201 0.005916 +In 4.39275 10.24673 10.23619 0.00201 0.00462 0.005916 +In 7.31902 7.31902 4.38198 -0.004014 -0.004014 -0.00122 +In 7.31999 4.39618 7.32275 -0.00266 -0.002689 -0.007731 +In 4.39618 7.31999 7.32275 -0.002689 -0.00266 -0.007731 +In 1.47876 1.47876 10.24796 -0.001083 -0.001083 0.009981 +In 1.49063 10.2545 1.48232 -0.000789 0.004475 -0.002755 +In 10.2545 1.49063 1.48232 0.004475 -0.000789 -0.002755 +In 1.48716 7.30629 4.37652 0.002717 0.008647 -0.005279 +In 1.48251 4.37419 7.30859 0.000593 0.002271 0.007148 +In 7.30629 1.48716 4.37652 0.008647 0.002717 -0.005279 +In 4.37419 1.48251 7.30859 0.002271 0.000593 0.007148 +In 7.30933 4.36728 1.48129 0.001547 0.002735 0.002195 +In 4.36728 7.30933 1.48129 0.002735 0.001547 0.002195 +In 10.25733 4.36939 4.37604 -0.002316 0.000874 -0.000957 +In 4.36939 10.25733 4.37604 0.000874 -0.002316 -0.000957 +In 4.37842 4.37842 10.24809 0.002183 0.002183 0.008405 +In 1.46322 1.46322 4.38995 0.003128 0.003128 0.002278 +In 1.46757 4.38921 1.46129 -0.004701 0.000903 -0.004621 +In 4.38921 1.46757 1.46129 0.000903 -0.004701 -0.004621 +In 4.39306 4.39306 4.38782 -0.003068 -0.003068 0.00266 +P 0.02122 0.02122 8.79015 0.00341 0.00341 -0.001618 +P 0.04509 8.77348 0.04398 -0.007606 0.000247 -0.001559 +P 8.77348 0.04509 0.04398 0.000247 -0.007606 -0.001559 +P 0.03944 8.7883 5.81224 -0.000111 -0.004457 -0.000143 +P 0.02819 5.82983 8.77071 -6.7e-5 -0.000743 0.00934 +P 8.7883 0.03944 5.81224 -0.004457 -0.000111 -0.000143 +P 8.79248 5.81273 0.04431 -0.005229 0.007185 -0.004724 +P 5.82983 0.02819 8.77071 -0.000743 -6.7e-5 0.00934 +P 5.81273 8.79248 0.04431 0.007185 -0.005229 -0.004724 +P 8.77748 5.81816 5.81262 -0.001905 -0.000225 -0.00284 +P 5.81816 8.77748 5.81262 -0.000225 -0.001905 -0.00284 +P 5.83599 5.83599 8.79037 -0.003941 -0.003941 -0.002848 +P 2.92922 8.78157 8.77967 -0.002893 0.002358 -0.000414 +P 8.78157 2.92922 8.77967 0.002358 -0.002893 -0.000414 +P 8.78291 8.78291 2.92303 -0.000789 -0.000789 0.005595 +P 2.93172 0.00389 -0.00298 -0.001245 -0.001846 0.000163 +P 0.00389 2.93172 -0.00298 -0.001846 -0.001245 0.000163 +P 0.00552 0.00552 2.92077 -0.000913 -0.000913 0.010513 +P 2.92197 0.00385 5.8574 0.000923 -0.00109 -0.004885 +P 0.00385 2.92197 5.8574 -0.00109 0.000923 -0.004885 +P 2.92567 5.8524 11.70508 0.000642 0.003992 -0.000914 +P 0.00998 5.84682 2.93118 -0.005826 0.005723 0.00266 +P 5.8524 2.92567 11.70508 0.003992 0.000642 -0.000914 +P 5.84682 0.00998 2.93118 0.005723 -0.005826 0.00266 +P 2.93497 5.85216 5.8564 0.003211 0.003041 0.00114 +P 5.85216 2.93497 5.8564 0.003041 0.003211 0.00114 +P 5.85251 5.85251 2.92132 -0.001562 -0.001562 0.008883 +P 2.92894 2.92894 8.78241 -0.003257 -0.003257 -0.010031 +P 2.92896 8.78193 2.93128 -0.003098 -0.004762 -0.001857 +P 8.78193 2.92896 2.93128 -0.004762 -0.003098 -0.001857 +P 2.92752 2.92752 2.92738 0.003625 0.003625 0.007197 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35006895 stress="-2.13899 -0.08189 -0.01199 -0.08189 -2.13899 -0.01199 -0.01199 -0.01199 -1.46582" pbc="T T T" +In 8.78205 8.78205 8.78495 0.001931 0.001931 -0.005474 +In 10.32924 10.32924 10.36626 0.000868 0.000868 -0.009254 +In 10.33015 7.23527 7.20747 0.000293 -0.002623 0.005193 +In 7.23527 10.33015 7.20747 -0.002623 0.000293 0.005193 +In 7.23548 7.23548 10.36646 -0.002336 -0.002336 -0.008178 +In 1.46135 10.24448 7.32336 0.004109 -0.002296 -0.005203 +In 1.4654 7.31747 10.23773 -9.8e-5 0.004001 0.003353 +In 10.24448 1.46135 7.32336 -0.002296 0.004109 -0.005203 +In 10.25133 7.3143 1.47274 -0.006443 0.002577 0.001162 +In 7.31747 1.4654 10.23773 0.004001 -9.8e-5 0.003353 +In 7.3143 10.25133 1.47274 0.002577 -0.006443 0.001162 +In 10.24687 10.24687 4.38277 -0.002608 -0.002608 0.002897 +In 10.24735 4.3922 10.23701 -0.004971 7.4e-5 0.004996 +In 4.3922 10.24735 10.23701 7.4e-5 -0.004971 0.004996 +In 7.319 7.319 4.3829 -0.001471 -0.001471 0.002036 +In 7.3194 4.39573 7.32246 0.004899 -0.001605 -0.002536 +In 4.39573 7.3194 7.32246 -0.001605 0.004899 -0.002536 +In 1.47889 1.47889 10.24861 0.001428 0.001428 0.002218 +In 1.48929 10.25524 1.48209 -0.001904 -0.004844 0.001317 +In 10.25524 1.48929 1.48209 -0.004844 -0.001904 0.001317 +In 1.48794 7.30702 4.37588 -0.001027 0.00093 -0.000269 +In 1.48259 4.37452 7.30951 -0.001937 0.001605 -0.002425 +In 7.30702 1.48794 4.37588 0.00093 -0.001027 -0.000269 +In 4.37452 1.48259 7.30951 0.001605 -0.001937 -0.002425 +In 7.30938 4.36875 1.48159 0.00255 0.001816 0.000628 +In 4.36875 7.30938 1.48159 0.001816 0.00255 0.000628 +In 10.25733 4.36916 4.37599 -0.004448 -0.001684 -0.00371 +In 4.36916 10.25733 4.37599 -0.001684 -0.004448 -0.00371 +In 4.37851 4.37851 10.2486 -0.004392 -0.004392 0.001918 +In 1.46378 1.46378 4.38955 0.003307 0.003307 0.003165 +In 1.46737 4.38904 1.46026 -0.002561 0.005948 0.005144 +In 4.38904 1.46737 1.46026 0.005948 -0.002561 0.005144 +In 4.39242 4.39242 4.38779 0.001507 0.001507 0.009658 +P 0.02212 0.02212 8.78983 0.006672 0.006672 -0.004548 +P 0.04403 8.77367 0.04266 -0.003982 0.001689 0.003345 +P 8.77367 0.04403 0.04266 0.001689 -0.003982 0.003345 +P 0.03976 8.78746 5.81286 -0.000669 -0.00051 -0.00225 +P 0.02864 5.82908 8.7727 0.002484 -0.002572 0.001415 +P 8.78746 0.03976 5.81286 -0.00051 -0.000669 -0.00225 +P 8.79168 5.81364 0.04261 -0.001367 0.004352 0.004391 +P 5.82908 0.02864 8.7727 -0.002572 0.002484 0.001415 +P 5.81364 8.79168 0.04261 0.004352 -0.001367 0.004391 +P 8.77763 5.81778 5.81308 -0.000684 0.001407 -0.000903 +P 5.81778 8.77763 5.81308 0.001407 -0.000684 -0.000903 +P 5.835 5.835 8.78994 -0.005393 -0.005393 -0.006963 +P 2.92887 8.78205 8.77968 2.9e-5 -0.000114 -0.000445 +P 8.78205 2.92887 8.77968 -0.000114 2.9e-5 -0.000445 +P 8.78285 8.78285 2.92429 -0.000195 -0.000195 -0.000943 +P 2.93075 0.00386 -0.00265 0.001479 -0.00119 0.00124 +P 0.00386 2.93075 -0.00265 -0.00119 0.001479 0.00124 +P 0.00503 0.00503 2.92303 0.002956 0.002956 -0.002104 +P 2.92158 0.00433 5.85677 0.008156 -0.001926 0.001906 +P 0.00433 2.92158 5.85677 -0.001926 0.008156 0.001906 +P 2.92636 5.8529 11.70516 -0.00045 0.001051 0.00349 +P 0.00974 5.84715 2.93137 -0.003302 0.003656 -0.003335 +P 5.8529 2.92636 11.70516 0.001051 -0.00045 0.00349 +P 5.84715 0.00974 2.93137 0.003656 -0.003302 -0.003335 +P 2.93555 5.85226 5.8564 -0.007949 0.000242 -0.000966 +P 5.85226 2.93555 5.8564 0.000242 -0.007949 -0.000966 +P 5.85253 5.85253 2.92347 -0.001641 -0.001641 -0.001843 +P 2.92854 2.92854 8.7817 0.001185 0.001185 0.003725 +P 2.92857 8.78146 2.93039 0.002284 0.006159 -0.005235 +P 8.78146 2.92857 2.93039 0.006159 0.002284 -0.005235 +P 2.92815 2.92815 2.9278 -0.002454 -0.002454 -0.006916 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.350039 stress="-2.13258 -0.07751 -0.01902 -0.07751 -2.13258 -0.01902 -0.01902 -0.01902 -1.46914" pbc="T T T" +In 8.78196 8.78196 8.78479 0.002445 0.002445 -0.006317 +In 10.32948 10.32948 10.36593 -0.000293 -0.000293 -0.010077 +In 10.33043 7.235 7.20756 -0.000388 -0.002436 0.005952 +In 7.235 10.33043 7.20756 -0.002436 -0.000388 0.005952 +In 7.23536 7.23536 10.36603 -0.002217 -0.002217 -0.008897 +In 1.46132 10.24456 7.32333 0.004491 -0.002521 -0.005523 +In 1.46545 7.31741 10.23777 0.000494 0.004946 0.003593 +In 10.24456 1.46132 7.32333 -0.002521 0.004491 -0.005523 +In 10.25125 7.31436 1.4727 -0.007005 0.002487 0.001111 +In 7.31741 1.46545 10.23777 0.004946 0.000494 0.003593 +In 7.31436 10.25125 1.4727 0.002487 -0.007005 0.001111 +In 10.24686 10.24686 4.38293 -0.003465 -0.003465 0.004372 +In 10.24744 4.39212 10.23713 -0.006133 -0.00051 0.005229 +In 4.39212 10.24744 10.23713 -0.00051 -0.006133 0.005229 +In 7.319 7.319 4.38303 -0.001071 -0.001071 0.002888 +In 7.31931 4.39567 7.32242 0.005728 -0.001657 -0.001826 +In 4.39567 7.31931 7.32242 -0.001657 0.005728 -0.001826 +In 1.47891 1.47891 10.24871 0.001869 0.001869 0.001338 +In 1.48909 10.25535 1.48205 -0.00259 -0.005937 0.001865 +In 10.25535 1.48909 1.48205 -0.005937 -0.00259 0.001865 +In 1.48806 7.30713 4.37578 -0.001269 3.8e-5 0.000247 +In 1.48261 4.37456 7.30964 -0.002283 0.001581 -0.003576 +In 7.30713 1.48806 4.37578 3.8e-5 -0.001269 0.000247 +In 4.37456 1.48261 7.30964 0.001581 -0.002283 -0.003576 +In 7.30939 4.36897 1.48164 0.002698 0.002118 0.000481 +In 4.36897 7.30939 1.48164 0.002118 0.002698 0.000481 +In 10.25733 4.36912 4.37598 -0.00474 -0.002197 -0.004124 +In 4.36912 10.25733 4.37598 -0.002197 -0.00474 -0.004124 +In 4.37853 4.37853 10.24868 -0.0053 -0.0053 0.001167 +In 1.46387 1.46387 4.38949 0.003592 0.003592 0.003114 +In 1.46734 4.38902 1.46011 -0.002315 0.006593 0.006187 +In 4.38902 1.46734 1.46011 0.006593 -0.002315 0.006187 +In 4.39233 4.39233 4.38778 0.001978 0.001978 0.010674 +P 0.02226 0.02226 8.78978 0.007132 0.007132 -0.004958 +P 0.04387 8.7737 0.04247 -0.003455 0.001916 0.004067 +P 8.7737 0.04387 0.04247 0.001916 -0.003455 0.004067 +P 0.03981 8.78733 5.81295 -0.000759 8.1e-5 -0.002524 +P 0.02871 5.82897 8.77299 0.002887 -0.002855 0.000205 +P 8.78733 0.03981 5.81295 8.1e-5 -0.000759 -0.002524 +P 8.79157 5.81378 0.04236 -0.000783 0.003928 0.005748 +P 5.82897 0.02871 8.77299 -0.002855 0.002887 0.000205 +P 5.81378 8.79157 0.04236 0.003928 -0.000783 0.005748 +P 8.77765 5.81772 5.81315 -0.0005 0.001634 -0.000594 +P 5.81772 8.77765 5.81315 0.001634 -0.0005 -0.000594 +P 5.83486 5.83486 8.78988 -0.005597 -0.005597 -0.007538 +P 2.92882 8.78212 8.77969 0.000436 -0.000475 -0.000424 +P 8.78212 2.92882 8.77969 -0.000475 0.000436 -0.000424 +P 8.78284 8.78284 2.92448 -0.000114 -0.000114 -0.001891 +P 2.93061 0.00386 -0.0026 0.001888 -0.001063 0.001389 +P 0.00386 2.93061 -0.0026 -0.001063 0.001888 0.001389 +P 0.00495 0.00495 2.92336 0.003533 0.003533 -0.004009 +P 2.92152 0.0044 5.85667 0.009199 -0.002072 0.002893 +P 0.0044 2.92152 5.85667 -0.002072 0.009199 0.002893 +P 2.92646 5.85298 11.70517 -0.000621 0.000589 0.004103 +P 0.00971 5.8472 2.9314 -0.002948 0.003358 -0.004201 +P 5.85298 2.92646 11.70517 0.000589 -0.000621 0.004103 +P 5.8472 0.00971 2.9314 0.003358 -0.002948 -0.004201 +P 2.93564 5.85228 5.85639 -0.009549 -0.000145 -0.001246 +P 5.85228 2.93564 5.85639 -0.000145 -0.009549 -0.001246 +P 5.85253 5.85253 2.92379 -0.001644 -0.001644 -0.003441 +P 2.92848 2.92848 8.78159 0.001826 0.001826 0.005742 +P 2.92851 8.78139 2.93026 0.003068 0.007719 -0.005649 +P 8.78139 2.92851 2.93026 0.007719 0.003068 -0.005649 +P 2.92824 2.92824 2.92786 -0.003347 -0.003347 -0.008936 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35015718 stress="-2.11104 -0.10077 -0.01927 -0.10077 -2.11104 -0.01927 -0.01927 -0.01927 -1.51038" pbc="T T T" +In 8.78184 8.78184 8.78331 0.004241 0.004241 -0.004382 +In 10.33057 10.33057 10.36316 -0.003079 -0.003079 -0.009083 +In 10.33174 7.23347 7.20872 -0.00122 -0.000769 0.005084 +In 7.23347 10.33174 7.20872 -0.000769 -0.00122 0.005084 +In 7.23451 7.23451 10.36295 -0.001524 -0.001524 -0.007326 +In 1.46173 10.24463 7.32254 0.003493 -0.001407 -0.003075 +In 1.46574 7.3177 10.23843 -6.0e-6 0.005833 0.003418 +In 10.24463 1.46173 7.32254 -0.001407 0.003493 -0.003075 +In 10.25009 7.31492 1.47264 -0.001888 0.001384 0.000297 +In 7.3177 1.46574 10.23843 0.005833 -6.0e-6 0.003418 +In 7.31492 10.25009 1.47264 0.001384 -0.001888 0.000297 +In 10.24644 10.24644 4.38418 -0.000721 -0.000721 -0.000101 +In 10.24716 4.39168 10.23832 -0.006939 0.000161 0.002108 +In 4.39168 10.24716 10.23832 0.000161 -0.006939 0.002108 +In 7.31886 7.31886 4.38402 6.2e-5 6.2e-5 -0.000552 +In 7.31957 4.39516 7.322 0.004041 -0.002285 7.5e-5 +In 4.39516 7.31957 7.322 -0.002285 0.004041 7.5e-5 +In 1.47923 1.47923 10.24932 0.003234 0.003234 -0.000306 +In 1.48785 10.25517 1.48211 -0.0028 -0.001959 -0.000402 +In 10.25517 1.48785 1.48211 -0.001959 -0.0028 -0.000402 +In 1.48846 7.30764 4.37536 -0.002756 -0.00145 -0.00434 +In 1.48239 4.37498 7.30986 -0.00026 -0.00194 -0.001143 +In 7.30764 1.48846 4.37536 -0.00145 -0.002756 -0.00434 +In 4.37498 1.48239 7.30986 -0.00194 -0.00026 -0.001143 +In 7.30974 4.37025 1.48191 -0.000174 -0.000553 -0.001099 +In 4.37025 7.30974 1.48191 -0.000553 -0.000174 -0.001099 +In 10.25676 4.36871 4.37546 -0.000294 0.003116 -0.003628 +In 4.36871 10.25676 4.37546 0.003116 -0.000294 -0.003628 +In 4.37797 4.37797 10.24918 -0.003677 -0.003677 0.000913 +In 1.46468 1.46468 4.38958 0.001203 0.001203 0.004132 +In 1.46693 4.38968 1.46012 -0.001792 0.004745 0.006019 +In 4.38968 1.46693 1.46012 0.004745 -0.001792 0.006019 +In 4.39211 4.39211 4.38902 -0.0008 -0.0008 0.003043 +P 0.02373 0.02373 8.78896 0.005321 0.005321 -0.008653 +P 0.04273 8.77406 0.04203 -0.003183 0.001776 0.001812 +P 8.77406 0.04273 0.04203 0.001776 -0.003183 0.001812 +P 0.03994 8.78676 5.81309 -0.002142 0.000121 0.000878 +P 0.02937 5.82812 8.7744 0.001807 -0.002248 0.001017 +P 8.78676 0.03994 5.81309 0.000121 -0.002142 0.000878 +P 8.79092 5.81487 0.04185 -0.001414 0.002488 0.003004 +P 5.82812 0.02937 8.7744 -0.002248 0.001807 0.001017 +P 5.81487 8.79092 0.04185 0.002488 -0.001414 0.003004 +P 8.7777 5.81765 5.8134 0.003205 0.001204 0.000346 +P 5.81765 8.7777 5.8134 0.001204 0.003205 0.000346 +P 5.8335 5.8335 8.78869 -0.006061 -0.006061 -0.006178 +P 2.92862 8.78239 8.77964 0.001645 -0.001309 0.001155 +P 8.78239 2.92862 8.77964 -0.001309 0.001645 0.001155 +P 8.78278 8.78278 2.92513 -0.001555 -0.001555 0.001728 +P 2.93015 0.00371 -0.0022 0.002418 -0.000758 0.004533 +P 0.00371 2.93015 -0.0022 -0.000758 0.002418 0.004533 +P 0.00502 0.00502 2.92447 0.001268 0.001268 -0.00228 +P 2.92233 0.0045 5.85657 0.006493 -0.00162 0.000521 +P 0.0045 2.92233 5.85657 -0.00162 0.006493 0.000521 +P 2.92687 5.8534 11.7057 -2.4e-5 0.000359 0.004329 +P 0.00919 5.84783 2.93103 -0.003671 0.003202 -0.001582 +P 5.8534 2.92687 11.7057 0.000359 -2.4e-5 0.004329 +P 5.84783 0.00919 2.93103 0.003202 -0.003671 -0.001582 +P 2.93492 5.85233 5.85624 -0.00746 0.00198 -0.000199 +P 5.85233 2.93492 5.85624 0.00198 -0.00746 -0.000199 +P 5.85235 5.85235 2.92489 -0.000714 -0.000714 -0.003231 +P 2.92842 2.92842 8.78177 0.001599 0.001599 0.001602 +P 2.9286 8.78198 2.92898 0.001513 0.001917 -0.001102 +P 8.78198 2.9286 2.92898 0.001917 0.001513 -0.001102 +P 2.92828 2.92828 2.92709 0.000625 0.000625 -0.005378 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35009984 stress="-2.07449 -0.14061 -0.01938 -0.14061 -2.07449 -0.01938 -0.01938 -0.01938 -1.58344" pbc="T T T" +In 8.78162 8.78162 8.78072 0.007179 0.007179 -0.001422 +In 10.33247 10.33247 10.35833 -0.007617 -0.007617 -0.007653 +In 10.33402 7.23078 7.21075 -0.002309 0.001764 0.00367 +In 7.23078 10.33402 7.21075 0.001764 -0.002309 0.00367 +In 7.23304 7.23304 10.35758 -0.000577 -0.000577 -0.005092 +In 1.46244 10.24476 7.32116 0.001774 0.000659 0.001035 +In 1.46624 7.3182 10.23957 -0.000742 0.007325 0.003349 +In 10.24476 1.46244 7.32116 0.000659 0.001774 0.001035 +In 10.24804 7.3159 1.47254 0.00672 -0.000366 -0.001212 +In 7.3182 1.46624 10.23957 0.007325 -0.000742 0.003349 +In 7.3159 10.24804 1.47254 -0.000366 0.00672 -0.001212 +In 10.24571 10.24571 4.38638 0.004003 0.004003 -0.007513 +In 10.24666 4.3909 10.2404 -0.008237 0.001183 -0.003034 +In 4.3909 10.24666 10.2404 0.001183 -0.008237 -0.003034 +In 7.31862 7.31862 4.38573 0.001975 0.001975 -0.006168 +In 7.32002 4.39426 7.32127 0.000926 -0.003537 0.003312 +In 4.39426 7.32002 7.32127 -0.003537 0.000926 0.003312 +In 1.47978 1.47978 10.25039 0.00569 0.00569 -0.002972 +In 1.48569 10.25485 1.48221 -0.003454 0.005134 -0.00439 +In 10.25485 1.48569 1.48221 0.005134 -0.003454 -0.00439 +In 1.48915 7.30854 4.37463 -0.005146 -0.003858 -0.012556 +In 1.48202 4.37571 7.31024 0.003276 -0.007972 0.00335 +In 7.30854 1.48915 4.37463 -0.003858 -0.005146 -0.012556 +In 4.37571 1.48202 7.31024 -0.007972 0.003276 0.00335 +In 7.31035 4.37248 1.48239 -0.005125 -0.004717 -0.003722 +In 4.37248 7.31035 1.48239 -0.004717 -0.005125 -0.003722 +In 10.25578 4.36797 4.37454 0.007375 0.012246 -0.00284 +In 4.36797 10.25578 4.37454 0.012246 0.007375 -0.00284 +In 4.37699 4.37699 10.25004 -0.000806 -0.000806 0.000625 +In 1.4661 1.4661 4.38974 -0.002721 -0.002721 0.00586 +In 1.4662 4.39083 1.46014 -0.001043 0.00164 0.005472 +In 4.39083 1.4662 1.46014 0.00164 -0.001043 0.005472 +In 4.39173 4.39173 4.39119 -0.005818 -0.005818 -0.010014 +P 0.02631 0.02631 8.78754 0.002143 0.002143 -0.015116 +P 0.04072 8.77469 0.04126 -0.00273 0.001535 -0.002195 +P 8.77469 0.04072 0.04126 0.001535 -0.00273 -0.002195 +P 0.04017 8.78575 5.81332 -0.00457 0.000186 0.006821 +P 0.03052 5.82662 8.77687 -4.9e-5 -0.001211 0.002411 +P 8.78575 0.04017 5.81332 0.000186 -0.00457 0.006821 +P 8.78978 5.81679 0.04095 -0.002525 -4.8e-5 -0.001827 +P 5.82662 0.03052 8.77687 -0.001211 -4.9e-5 0.002411 +P 5.81679 8.78978 0.04095 -4.8e-5 -0.002525 -0.001827 +P 8.77778 5.81752 5.81383 0.009671 0.000448 0.002013 +P 5.81752 8.77778 5.81383 0.000448 0.009671 0.002013 +P 5.83114 5.83114 8.78662 -0.006884 -0.006884 -0.003776 +P 2.92828 8.78288 8.77957 0.003748 -0.002774 0.003915 +P 8.78288 2.92828 8.77957 -0.002774 0.003748 0.003915 +P 8.78268 8.78268 2.92628 -0.004079 -0.004079 0.008049 +P 2.92935 0.00346 -0.0015 0.003344 -0.000233 0.010017 +P 0.00346 2.92935 -0.0015 -0.000233 0.003344 0.010017 +P 0.00515 0.00515 2.9264 -0.002701 -0.002701 0.000682 +P 2.92374 0.00466 5.8564 0.00176 -0.000859 -0.003642 +P 0.00466 2.92374 5.8564 -0.000859 0.00176 -0.003642 +P 2.92758 5.85413 11.70664 0.000999 -7.0e-5 0.004703 +P 0.00829 5.84894 2.9304 -0.004935 0.002911 0.002963 +P 5.85413 2.92758 11.70664 -7.0e-5 0.000999 0.004703 +P 5.84894 0.00829 2.9304 0.002911 -0.004935 0.002963 +P 2.93366 5.85243 5.85597 -0.003801 0.005686 0.001617 +P 5.85243 2.93366 5.85597 0.005686 -0.003801 0.001617 +P 5.85204 5.85204 2.92681 0.000937 0.000937 -0.002881 +P 2.9283 2.9283 8.78209 0.001184 0.001184 -0.005622 +P 2.92875 8.783 2.92673 -0.001191 -0.008241 0.006835 +P 8.783 2.92875 2.92673 -0.008241 -0.001191 0.006835 +P 2.92834 2.92834 2.92576 0.007526 0.007526 0.000885 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35020187 stress="-2.04918 -0.10817 -0.01317 -0.10817 -2.04918 -0.01317 -0.01317 -0.01317 -1.60843" pbc="T T T" +In 8.78193 8.78193 8.7796 0.004796 0.004796 0.000528 +In 10.33281 10.33281 10.35598 -0.004544 -0.004544 -0.007609 +In 10.33481 7.2298 7.21176 -0.000856 0.000811 0.003147 +In 7.2298 10.33481 7.21176 0.000811 -0.000856 0.003147 +In 7.23241 7.23241 10.35515 -0.000991 -0.000991 -0.005889 +In 1.46282 10.24485 7.32066 0.002684 -0.000702 0.00068 +In 1.46639 7.31881 10.24021 -0.000962 0.003439 0.002862 +In 10.24485 1.46282 7.32066 -0.000702 0.002684 0.00068 +In 10.2476 7.31627 1.47243 0.004546 0.000254 -0.001884 +In 7.31881 1.46639 10.24021 0.003439 -0.000962 0.002862 +In 7.31627 10.2476 1.47243 0.000254 0.004546 -0.001884 +In 10.24564 10.24564 4.38684 0.003189 0.003189 -0.004827 +In 10.246 4.39066 10.24106 -0.004218 0.00176 -0.002128 +In 4.39066 10.246 10.24106 0.00176 -0.004218 -0.002128 +In 7.31863 7.31863 4.38608 2.7e-5 2.7e-5 -0.001997 +In 7.32025 4.39371 7.32116 -2.0e-5 -0.001616 0.000901 +In 4.39371 7.32025 7.32116 -0.001616 -2.0e-5 0.000901 +In 1.48031 1.48031 10.25066 0.003014 0.003014 -0.001903 +In 1.48463 10.255 1.48201 -0.001111 0.002711 -0.001853 +In 10.255 1.48463 1.48201 0.002711 -0.001111 -0.001853 +In 1.48915 7.30868 4.37365 -0.006667 -0.002246 -0.006068 +In 1.48205 4.37556 7.31058 0.002142 -0.005034 0.001804 +In 7.30868 1.48915 4.37365 -0.002246 -0.006667 -0.006068 +In 4.37556 1.48205 7.31058 -0.005034 0.002142 0.001804 +In 7.31032 4.37311 1.48237 -0.004385 -0.003996 -0.002168 +In 4.37311 7.31032 1.48237 -0.003996 -0.004385 -0.002168 +In 10.25579 4.36835 4.37402 0.005339 0.009138 -0.00135 +In 4.36835 10.25579 4.37402 0.009138 0.005339 -0.00135 +In 4.37656 4.37656 10.25042 -0.000104 -0.000104 0.001664 +In 1.46652 1.46652 4.39013 -0.002323 -0.002323 0.002683 +In 1.46586 4.39138 1.46045 5.9e-5 0.001001 0.0048 +In 4.39138 1.46586 1.46045 0.001001 5.9e-5 0.0048 +In 4.39126 4.39126 4.3915 -0.00241 -0.00241 -0.006429 +P 0.02746 0.02746 8.78614 0.001213 0.001213 -0.006918 +P 0.03977 8.77503 0.04083 -0.001579 0.003277 -0.002495 +P 8.77503 0.03977 0.04083 0.003277 -0.001579 -0.002495 +P 0.04001 8.78536 5.81379 -0.002746 -0.000277 0.004564 +P 0.03098 5.82596 8.77799 0.000458 -0.000481 0.002852 +P 8.78536 0.04001 5.81379 -0.000277 -0.002746 0.004564 +P 8.78919 5.81756 0.04049 -0.002486 -5.0e-6 -0.001991 +P 5.82596 0.03098 8.77799 -0.000481 0.000458 0.002852 +P 5.81756 8.78919 0.04049 -5.0e-6 -0.002486 -0.001991 +P 8.77835 5.81749 5.81412 0.005877 0.000781 0.002693 +P 5.81749 8.77835 5.81412 0.000781 0.005877 0.002693 +P 5.82981 5.82981 8.78558 -0.004349 -0.004349 -0.001361 +P 2.92835 8.78292 8.77976 0.001124 -0.001494 0.003265 +P 8.78292 2.92835 8.77976 -0.001494 0.001124 0.003265 +P 8.78242 8.78242 2.92718 -0.001432 -0.001432 0.003077 +P 2.92921 0.00334 -0.00067 0.003963 0.00056 0.005488 +P 0.00334 2.92921 -0.00067 0.00056 0.003963 0.005488 +P 0.00505 0.00505 2.92721 -0.001432 -0.001432 0.000717 +P 2.9244 0.00468 5.85612 0.000439 -0.001131 -0.004061 +P 0.00468 2.9244 5.85612 -0.001131 0.000439 -0.004061 +P 2.92792 5.85442 11.70727 -0.00193 -0.00151 0.001079 +P 0.00766 5.84954 2.93031 -0.002815 0.001576 -0.000103 +P 5.85442 2.92792 11.70727 -0.00151 -0.00193 0.001079 +P 5.84954 0.00766 2.93031 0.001576 -0.002815 -0.000103 +P 2.93294 5.85278 5.85596 -0.001792 0.003285 -0.000231 +P 5.85278 2.93294 5.85596 0.003285 -0.001792 -0.000231 +P 5.85197 5.85197 2.92742 0.000889 0.000889 -0.002011 +P 2.92833 2.92833 8.78191 0.001594 0.001594 -0.00318 +P 2.92875 8.78296 2.92621 -0.000728 -0.004423 0.005371 +P 8.78296 2.92875 2.92621 -0.004423 -0.000728 0.005371 +P 2.92878 2.92878 2.92527 0.002848 0.002848 0.003106 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35019664 stress="-2.02369 -0.06123 -0.0033 -0.06123 -2.02369 -0.0033 -0.0033 -0.0033 -1.65911" pbc="T T T" +In 8.7824 8.7824 8.7779 0.001216 0.001216 0.003037 +In 10.33333 10.33333 10.35239 0.000268 0.000268 -0.007799 +In 10.33601 7.22831 7.2133 0.001511 -0.000817 0.002454 +In 7.22831 10.33601 7.2133 -0.000817 0.001511 0.002454 +In 7.23147 7.23147 10.35146 -0.001718 -0.001718 -0.00723 +In 1.46341 10.24499 7.31991 0.004168 -0.002764 4.0e-5 +In 1.46664 7.31973 10.24118 -0.00131 -0.002425 0.002206 +In 10.24499 1.46341 7.31991 -0.002764 0.004168 4.0e-5 +In 10.24692 7.31684 1.47227 0.001151 0.001316 -0.002914 +In 7.31973 1.46664 10.24118 -0.002425 -0.00131 0.002206 +In 7.31684 10.24692 1.47227 0.001316 0.001151 -0.002914 +In 10.24553 10.24553 4.38755 0.001886 0.001886 -0.000555 +In 10.24501 4.39028 10.24207 0.001772 0.002519 -0.000477 +In 4.39028 10.24501 10.24207 0.002519 0.001772 -0.000477 +In 7.31865 7.31865 4.38661 -0.00294 -0.00294 0.004528 +In 7.3206 4.39287 7.321 -0.001394 0.001168 -0.002846 +In 4.39287 7.3206 7.321 0.001168 -0.001394 -0.002846 +In 1.48112 1.48112 10.25106 -0.000856 -0.000856 -0.000115 +In 1.48302 10.25523 1.48171 0.002309 -0.000996 0.001989 +In 10.25523 1.48302 1.48171 -0.000996 0.002309 0.001989 +In 1.48914 7.30891 4.37215 -0.008943 0.000253 0.003526 +In 1.4821 4.37534 7.31109 0.000356 -0.000576 -0.000457 +In 7.30891 1.48914 4.37215 0.000253 -0.008943 0.003526 +In 4.37534 1.4821 7.31109 -0.000576 0.000356 -0.000457 +In 7.31026 4.37407 1.48235 -0.003259 -0.002799 0.000192 +In 4.37407 7.31026 1.48235 -0.002799 -0.003259 0.000192 +In 10.25581 4.36893 4.37323 0.002184 0.004463 0.000699 +In 4.36893 10.25581 4.37323 0.004463 0.002184 0.000699 +In 4.3759 4.3759 10.251 0.00081 0.00081 0.003379 +In 1.46716 1.46716 4.39071 -0.001582 -0.001582 -0.002116 +In 1.46533 4.39222 1.46092 0.00162 0.000229 0.003907 +In 4.39222 1.46533 1.46092 0.000229 0.00162 0.003907 +In 4.39055 4.39055 4.39198 0.00266 0.00266 -0.00088 +P 0.0292 0.0292 8.78401 -0.000145 -0.000145 0.005458 +P 0.03832 8.77554 0.04018 0.000119 0.005923 -0.002987 +P 8.77554 0.03832 0.04018 0.005923 0.000119 -0.002987 +P 0.03977 8.78476 5.81451 -1.0e-6 -0.001002 0.00116 +P 0.03168 5.82495 8.77969 0.001215 0.000615 0.003663 +P 8.78476 0.03977 5.81451 -0.001002 -1.0e-6 0.00116 +P 8.78829 5.81872 0.0398 -0.002484 0.000106 -0.002306 +P 5.82495 0.03168 8.77969 0.000615 0.001215 0.003663 +P 5.81872 8.78829 0.0398 0.000106 -0.002484 -0.002306 +P 8.77921 5.81745 5.81455 0.000176 0.001321 0.003736 +P 5.81745 8.77921 5.81455 0.001321 0.000176 0.003736 +P 5.8278 5.8278 8.784 -0.000551 -0.000551 0.002255 +P 2.92845 8.78298 8.78004 -0.002861 0.000469 0.002297 +P 8.78298 2.92845 8.78004 0.000469 -0.002861 0.002297 +P 8.78201 8.78201 2.92855 0.002611 0.002611 -0.004415 +P 2.92901 0.00317 0.00059 0.004882 0.001765 -0.001334 +P 0.00317 2.92901 0.00059 0.001765 0.004882 -0.001334 +P 0.0049 0.0049 2.92844 0.000491 0.000491 0.000856 +P 2.92541 0.0047 5.85571 -0.001549 -0.001505 -0.004722 +P 0.0047 2.92541 5.85571 -0.001505 -0.001549 -0.004722 +P 2.92844 5.85487 0.00072 -0.006339 -0.003667 -0.004395 +P 0.0067 5.85046 2.93017 0.000393 -0.000412 -0.004736 +P 5.85487 2.92844 0.00072 -0.003667 -0.006339 -0.004395 +P 5.85046 0.0067 2.93017 -0.000412 0.000393 -0.004736 +P 2.93186 5.85331 5.85593 0.001213 -0.000364 -0.003052 +P 5.85331 2.93186 5.85593 -0.000364 0.001213 -0.003052 +P 5.85186 5.85186 2.92835 0.000785 0.000785 -0.000673 +P 2.92836 2.92836 8.78163 0.002206 0.002206 0.000478 +P 2.92874 8.78289 2.92541 -4.2e-5 0.001356 0.003058 +P 8.78289 2.92874 2.92541 0.001356 -4.2e-5 0.003058 +P 2.92945 2.92945 2.92453 -0.004203 -0.004203 0.00639 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35024438 stress="-2.0121 -0.05206 0.00345 -0.05206 -2.0121 0.00345 0.00345 0.00345 -1.67514" pbc="T T T" +In 8.78261 8.78261 8.77767 -0.000391 -0.000391 0.001554 +In 10.33348 10.33348 10.35088 0.001823 0.001823 -0.005505 +In 10.33644 7.22786 7.21389 0.002119 -0.000897 0.003445 +In 7.22786 10.33644 7.21389 -0.000897 0.002119 0.003445 +In 7.23109 7.23109 10.34996 -0.001279 -0.001279 -0.005158 +In 1.46386 10.24483 7.31972 0.002064 -0.000641 0.000773 +In 1.46661 7.3198 10.2416 -0.002027 -0.000349 0.001697 +In 10.24483 1.46386 7.31972 -0.000641 0.002064 0.000773 +In 10.24682 7.31709 1.47201 -0.000402 0.002098 -0.004943 +In 7.3198 1.46661 10.2416 -0.000349 -0.002027 0.001697 +In 7.31709 10.24682 1.47201 0.002098 -0.000402 -0.004943 +In 10.24564 10.24564 4.3877 0.000353 0.000353 0.000988 +In 10.24487 4.39037 10.2423 0.0011 0.001294 0.000706 +In 4.39037 10.24487 10.2423 0.001294 0.0011 0.000706 +In 7.31844 7.31844 4.38707 9.6e-5 9.6e-5 0.00297 +In 7.32059 4.39274 7.32075 -0.00088 -0.000749 -0.000705 +In 4.39274 7.32059 7.32075 -0.000749 -0.00088 -0.000705 +In 1.48127 1.48127 10.25116 3.4e-5 3.4e-5 0.001248 +In 1.48276 10.25523 1.48177 0.003743 -7.2e-5 0.001098 +In 10.25523 1.48276 1.48177 -7.2e-5 0.003743 0.001098 +In 1.4885 7.30899 4.37201 -0.004965 0.000433 0.002909 +In 1.48214 4.37524 7.31119 -0.000392 0.000183 -0.001555 +In 7.30899 1.4885 4.37201 0.000433 -0.004965 0.002909 +In 4.37524 1.48214 7.31119 0.000183 -0.000392 -0.001555 +In 7.31001 4.37413 1.48236 -0.001528 -0.003548 -0.000797 +In 4.37413 7.31001 1.48236 -0.003548 -0.001528 -0.000797 +In 10.25597 4.36941 4.37306 -0.00027 0.002608 6.8e-5 +In 4.36941 10.25597 4.37306 0.002608 -0.00027 6.8e-5 +In 4.37578 4.37578 10.2514 0.000212 0.000212 0.001895 +In 1.46722 1.46722 4.39071 -0.002247 -0.002247 -0.001242 +In 1.46531 4.39246 1.46132 0.002047 -0.002233 0.002498 +In 4.39246 1.46531 1.46132 -0.002233 0.002047 0.002498 +In 4.39055 4.39055 4.39204 0.002045 0.002045 -0.000242 +P 0.02966 0.02966 8.78384 0.00084 0.00084 0.001076 +P 0.03794 8.7761 0.03979 0.000709 0.004185 -0.002082 +P 8.7761 0.03794 0.03979 0.004185 0.000709 -0.002082 +P 0.03971 8.78453 5.81478 -0.001587 0.001083 0.001703 +P 0.03195 5.82472 8.78041 0.001505 0.000121 0.000349 +P 8.78453 0.03971 5.81478 0.001083 -0.001587 0.001703 +P 8.78787 5.81904 0.03945 -0.002557 0.00013 -0.001403 +P 5.82472 0.03195 8.78041 0.000121 0.001505 0.000349 +P 5.81904 8.78787 0.03945 0.00013 -0.002557 -0.001403 +P 8.77945 5.81754 5.81494 -0.000394 0.001348 0.002524 +P 5.81754 8.77945 5.81494 0.001348 -0.000394 0.002524 +P 5.82723 5.82723 8.78374 -0.000989 -0.000989 0.000259 +P 2.92827 8.78303 8.78028 -0.000221 -0.001407 0.001492 +P 8.78303 2.92827 8.78028 -0.001407 -0.000221 0.001492 +P 8.78209 8.78209 2.9286 0.000852 0.000852 -0.001868 +P 2.9293 0.00325 0.00083 0.002474 0.001511 -0.001042 +P 0.00325 2.9293 0.00083 0.001511 0.002474 -0.001042 +P 0.00489 0.00489 2.92883 0.000751 0.000751 -0.001169 +P 2.92557 0.0046 5.85526 -0.000657 -0.000407 -0.001875 +P 0.0046 2.92557 5.85526 -0.000407 -0.000657 -0.001875 +P 2.92812 5.85472 0.00066 -0.003532 -0.002776 -0.001498 +P 0.00647 5.85067 2.92979 0.000245 0.000635 -0.003884 +P 5.85472 2.92812 0.00066 -0.002776 -0.003532 -0.001498 +P 5.85067 0.00647 2.92979 0.000635 0.000245 -0.003884 +P 2.93166 5.85342 5.8557 4.4e-5 -0.000704 -0.002928 +P 5.85342 2.93166 5.8557 -0.000704 4.4e-5 -0.002928 +P 5.85188 5.85188 2.92854 0.000256 0.000256 -0.000909 +P 2.92852 2.92852 8.78159 0.001062 0.001062 0.001573 +P 2.92874 8.78297 2.92542 0.000248 0.000198 0.003427 +P 8.78297 2.92874 2.92542 0.000198 0.000248 0.003427 +P 2.92933 2.92933 2.92479 -0.002346 -0.002346 0.004575 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35023943 stress="-1.99531 -0.03574 0.01506 -0.03574 -1.99531 0.01506 0.01506 0.01506 -1.7084" pbc="T T T" +In 8.78299 8.78299 8.77725 -0.00343 -0.00343 -0.000937 +In 10.33377 10.33377 10.34816 0.004473 0.004473 -0.00059 +In 10.33721 7.22704 7.21494 0.002975 -0.000779 0.004904 +In 7.22704 10.33721 7.21494 -0.000779 0.002975 0.004904 +In 7.23041 7.23041 10.34725 -0.000338 -0.000338 -0.001028 +In 1.46468 10.24453 7.31936 -0.001982 0.003185 0.00228 +In 1.46655 7.31992 10.24235 -0.003371 0.003247 0.000508 +In 10.24453 1.46468 7.31936 0.003185 -0.001982 0.00228 +In 10.24664 7.31753 1.47156 -0.003002 0.003291 -0.008468 +In 7.31992 1.46655 10.24235 0.003247 -0.003371 0.000508 +In 7.31753 10.24664 1.47156 0.003291 -0.003002 -0.008468 +In 10.24583 10.24583 4.38797 -0.002451 -0.002451 0.003484 +In 10.24462 4.39051 10.24273 0.000186 -0.00082 0.002469 +In 4.39051 10.24462 10.24273 -0.00082 0.000186 0.002469 +In 7.31807 7.31807 4.38791 0.00564 0.00564 -5.6e-5 +In 7.32058 4.39248 7.3203 -5.2e-5 -0.003879 0.003308 +In 4.39248 7.32058 7.3203 -0.003879 -5.2e-5 0.003308 +In 1.48155 1.48155 10.25134 0.001415 0.001415 0.003534 +In 1.48229 10.25521 1.48188 0.006566 0.001587 -0.000479 +In 10.25521 1.48229 1.48188 0.001587 0.006566 -0.000479 +In 1.48734 7.30913 4.37175 0.00239 0.000705 0.002098 +In 1.48221 4.37505 7.31138 -0.001781 0.001722 -0.00375 +In 7.30913 1.48734 4.37175 0.000705 0.00239 0.002098 +In 4.37505 1.48221 7.31138 0.001722 -0.001781 -0.00375 +In 7.30957 4.37423 1.48237 0.001693 -0.005197 -0.002572 +In 4.37423 7.30957 1.48237 -0.005197 0.001693 -0.002572 +In 10.25626 4.37026 4.37277 -0.00473 -0.001016 -0.000735 +In 4.37026 10.25626 4.37277 -0.001016 -0.00473 -0.000735 +In 4.37557 4.37557 10.25212 -0.000733 -0.000733 -0.001009 +In 1.46732 1.46732 4.39072 -0.003664 -0.003664 0.000184 +In 1.46526 4.3929 1.46205 0.002998 -0.006983 -0.000286 +In 4.3929 1.46526 1.46205 -0.006983 0.002998 -0.000286 +In 4.39055 4.39055 4.39216 0.001129 0.001129 0.000702 +P 0.03047 0.03047 8.78352 0.002683 0.002683 -0.006761 +P 0.03726 8.77711 0.03909 0.001746 0.001084 -0.00041 +P 8.77711 0.03726 0.03909 0.001084 0.001746 -0.00041 +P 0.03959 8.78412 5.81527 -0.004443 0.004809 0.002715 +P 0.03244 5.82432 8.7817 0.002034 -0.000774 -0.005515 +P 8.78412 0.03959 5.81527 0.004809 -0.004443 0.002715 +P 8.78712 5.81961 0.03881 -0.002691 0.000243 0.000203 +P 5.82432 0.03244 8.7817 -0.000774 0.002034 -0.005515 +P 5.81961 8.78712 0.03881 0.000243 -0.002691 0.000203 +P 8.77988 5.81769 5.81563 -0.001447 0.001402 0.000358 +P 5.81769 8.77988 5.81563 0.001402 -0.001447 0.000358 +P 5.82619 5.82619 8.78327 -0.001815 -0.001815 -0.003373 +P 2.92795 8.78312 8.78072 0.004505 -0.004754 3.3e-5 +P 8.78312 2.92795 8.78072 -0.004754 0.004505 3.3e-5 +P 8.78224 8.78224 2.92869 -0.002287 -0.002287 0.002746 +P 2.92983 0.00339 0.00127 -0.001876 0.001059 -0.00051 +P 0.00339 2.92983 0.00127 0.001059 -0.001876 -0.00051 +P 0.00489 0.00489 2.92953 0.001257 0.001257 -0.004733 +P 2.92585 0.00442 5.85446 0.000977 0.001563 0.003249 +P 0.00442 2.92585 5.85446 0.001563 0.000977 0.003249 +P 2.92755 5.85446 0.00055 0.001548 -0.001169 0.003741 +P 0.00607 5.85106 2.92911 -3.4e-5 0.002554 -0.002338 +P 5.85446 2.92755 0.00055 -0.001169 0.001548 0.003741 +P 5.85106 0.00607 2.92911 0.002554 -3.4e-5 -0.002338 +P 2.93129 5.85363 5.85529 -0.002079 -0.001307 -0.00271 +P 5.85363 2.93129 5.85529 -0.001307 -0.002079 -0.00271 +P 5.85193 5.85193 2.9289 -0.000735 -0.000735 -0.00126 +P 2.92882 2.92882 8.78152 -0.000988 -0.000988 0.003549 +P 2.92873 8.78311 2.92543 0.000776 -0.00183 0.004064 +P 8.78311 2.92873 2.92543 -0.00183 0.000776 0.004064 +P 2.92911 2.92911 2.92526 0.000993 0.000993 0.001232 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.27863755 stress="-3.29227 3.74063 -0.20727 3.74063 -3.29227 -0.20727 -0.20727 -0.20727 -0.29945" pbc="T T T" +In 8.78103 8.78103 8.89179 0.00164 0.00164 -0.023004 +In 10.35673 10.35673 10.33543 -0.01395 -0.01395 0.110145 +In 10.2192 7.34133 7.06366 0.116946 -0.091432 0.094143 +In 7.34133 10.2192 7.06366 -0.091432 0.116946 0.094143 +In 7.20416 7.20416 10.33464 0.042929 0.042929 0.1158 +In 1.47042 10.27342 7.33873 0.015543 -0.040547 -0.022729 +In 1.42939 7.35539 10.24941 -0.005874 -0.043517 -0.036605 +In 10.27342 1.47042 7.33873 -0.040547 0.015543 -0.022729 +In 10.23696 7.32405 1.45815 0.00247 0.001723 0.000912 +In 7.35539 1.42939 10.24941 -0.043517 -0.005874 -0.036605 +In 7.32405 10.23696 1.45815 0.001723 0.00247 0.000912 +In 10.25977 10.25977 4.34681 0.048528 0.048528 -0.022834 +In 10.21456 4.41893 10.25838 0.044916 0.006084 -0.039772 +In 4.41893 10.21456 10.25838 0.006084 0.044916 -0.039772 +In 7.3016 7.3016 4.34624 -0.045542 -0.045542 -0.0322 +In 7.29377 4.3838 7.3446 0.041873 -0.036513 -0.034527 +In 4.3838 7.29377 7.3446 -0.036513 0.041873 -0.034527 +In 1.51898 1.51898 10.2628 -0.024079 -0.024079 0.032188 +In 1.50549 10.26197 1.50863 -0.005898 0.038787 -0.101387 +In 10.26197 1.50549 1.50863 0.038787 -0.005898 -0.101387 +In 1.48671 7.3103 4.36468 -0.035816 0.005795 0.035807 +In 1.41407 4.44344 7.33928 0.017224 -0.030557 0.062803 +In 7.3103 1.48671 4.36468 0.005795 -0.035816 0.035807 +In 4.44344 1.41407 7.33928 -0.030557 0.017224 0.062803 +In 7.28982 4.35516 1.49887 0.028155 -0.028612 -0.062594 +In 4.35516 7.28982 1.49887 -0.028612 0.028155 -0.062594 +In 10.2614 4.37534 4.37448 -0.046484 -0.016202 -0.018693 +In 4.37534 10.2614 4.37448 -0.016202 -0.046484 -0.018693 +In 4.35595 4.35595 10.28333 -0.092482 -0.092482 -0.099362 +In 1.48113 1.48113 4.39881 0.025659 0.025659 0.04174 +In 1.46172 4.40444 1.46398 -0.022934 -0.031869 0.005275 +In 4.40444 1.46172 1.46398 -0.031869 -0.022934 0.005275 +In 4.37876 4.37876 4.41327 -0.04092 -0.04092 0.017734 +P 0.06474 0.06474 8.81251 2.4e-5 2.4e-5 -0.074983 +P 0.03872 8.81722 0.06974 0.0166 -0.058467 -0.013451 +P 8.81722 0.03872 0.06974 -0.058467 0.0166 -0.013451 +P 0.0602 8.83523 5.78335 0.006076 -0.03913 0.048034 +P 11.6018 5.95925 8.76243 0.109276 -0.126481 -0.034532 +P 8.83523 0.0602 5.78335 -0.03913 0.006076 0.048034 +P 8.74458 5.81631 0.06858 0.068891 -0.016955 -0.030598 +P 5.95925 11.6018 8.76243 -0.126481 0.109276 -0.034532 +P 5.81631 8.74458 0.06858 -0.016955 0.068891 -0.030598 +P 8.72726 5.79441 5.78449 0.012547 -0.00072 0.050065 +P 5.79441 8.72726 5.78449 -0.00072 0.012547 0.050065 +P 5.79218 5.79218 8.81257 0.02026 0.02026 -0.110169 +P 2.92568 8.78507 8.78316 0.015814 0.004463 0.023252 +P 8.78507 2.92568 8.78316 0.004463 0.015814 0.023252 +P 8.78076 8.78076 2.93227 0.000885 0.000885 -0.045886 +P 2.94634 -0.00123 0.00138 0.047518 0.009858 -0.049679 +P -0.00123 2.94634 0.00138 0.009858 0.047518 -0.049679 +P 0.03008 0.03008 2.92751 -0.002565 -0.002565 -0.005892 +P 2.93952 0.00489 5.85456 0.017069 0.032851 0.079933 +P 0.00489 2.93952 5.85456 0.032851 0.017069 0.079933 +P 2.90463 5.86465 11.69849 -0.0481 0.007138 -0.014043 +P 11.70332 5.86036 2.92888 0.006419 0.020027 -0.025783 +P 5.86465 2.90463 11.69849 0.007138 -0.0481 -0.014043 +P 5.86036 11.70332 2.92888 0.020027 0.006419 -0.025783 +P 2.91207 5.85717 5.85783 0.006859 -0.021916 0.065363 +P 5.85717 2.91207 5.85783 -0.021916 0.006859 0.065363 +P 5.82316 5.82316 2.92536 0.001473 0.001473 0.036088 +P 2.93392 2.93392 8.74435 0.05238 0.05238 0.034908 +P 2.93379 8.7792 2.93754 0.038569 0.021922 0.027503 +P 8.7792 2.93379 2.93754 0.021922 0.038569 0.027503 +P 2.93187 2.93187 2.91796 0.012374 0.012374 0.008327 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027265 stress="-1.98508 -0.03202 0.01621 -0.03202 -1.98508 0.01621 0.01621 0.01621 -1.72783" pbc="T T T" +In 8.78301 8.78301 8.777 -0.003456 -0.003456 -0.000957 +In 10.33413 10.33413 10.34682 0.004938 0.004938 -0.0 +In 10.33772 7.22661 7.21569 0.001972 -0.000568 0.003751 +In 7.22661 10.33772 7.21569 -0.000568 0.001972 0.003751 +In 7.23007 7.23007 10.3459 -0.000984 -0.000984 0.000114 +In 1.46497 10.24455 7.3193 -0.001509 0.002729 0.002313 +In 1.46636 7.32015 10.24273 -0.002217 0.002127 -0.000316 +In 10.24455 1.46497 7.3193 0.002729 -0.001509 0.002313 +In 10.24641 7.3179 1.47092 -0.003407 0.002685 -0.006742 +In 7.32015 1.46636 10.24273 0.002127 -0.002217 -0.000316 +In 7.3179 10.24641 1.47092 0.002685 -0.003407 -0.006742 +In 10.2458 10.2458 4.38827 -0.002418 -0.002418 0.001497 +In 10.24451 4.39054 10.24305 4.1e-5 -0.000481 0.001753 +In 4.39054 10.24451 10.24305 -0.000481 4.1e-5 0.001753 +In 7.31817 7.31817 4.38831 0.004679 0.004679 -0.001515 +In 7.32058 4.39217 7.32025 -0.000958 -0.003396 0.002213 +In 4.39217 7.32058 7.32025 -0.003396 -0.000958 0.002213 +In 1.48175 1.48175 10.2516 0.000987 0.000987 0.002393 +In 1.48239 10.25528 1.48191 0.006531 0.001179 -0.000109 +In 10.25528 1.48239 1.48191 0.001179 0.006531 -0.000109 +In 1.4869 7.30923 4.37173 0.002542 0.001111 0.00195 +In 1.48215 4.37505 7.31128 -0.000261 0.000979 -0.003231 +In 7.30923 1.4869 4.37173 0.001111 0.002542 0.00195 +In 4.37505 1.48215 7.31128 0.000979 -0.000261 -0.003231 +In 7.30943 4.37402 1.48225 0.002101 -0.003793 -0.001425 +In 4.37402 7.30943 1.48225 -0.003793 0.002101 -0.001425 +In 10.25617 4.37062 4.3726 -0.003934 -0.000922 -0.000241 +In 4.37062 10.25617 4.3726 -0.000922 -0.003934 -0.000241 +In 4.37543 4.37543 10.25241 -0.000506 -0.000506 -0.001803 +In 1.46719 1.46719 4.39073 -0.003058 -0.003058 0.001125 +In 1.46539 4.39276 1.46239 0.002176 -0.006263 -0.000483 +In 4.39276 1.46539 1.46239 -0.006263 0.002176 -0.000483 +In 4.39061 4.39061 4.39225 0.001053 0.001053 0.000197 +P 0.031 0.031 8.78304 0.003802 0.003802 -0.005444 +P 0.03702 8.77765 0.03874 0.00202 0.001398 0.000527 +P 8.77765 0.03702 0.03874 0.001398 0.00202 0.000527 +P 0.03932 8.78416 5.81564 -0.003025 0.004027 0.002855 +P 0.03278 5.82409 8.78204 0.002001 -0.001762 -0.004413 +P 8.78416 0.03932 5.81564 0.004027 -0.003025 0.002855 +P 8.78662 5.8199 0.03852 -0.002157 -0.000506 0.000176 +P 5.82409 0.03278 8.78204 -0.001762 0.002001 -0.004413 +P 5.8199 8.78662 0.03852 -0.000506 -0.002157 0.000176 +P 8.78002 5.81783 5.81598 -0.00149 0.001135 0.000899 +P 5.81783 8.78002 5.81598 0.001135 -0.00149 0.000899 +P 5.8256 5.8256 8.78288 -0.001943 -0.001943 -0.003575 +P 2.92802 8.78293 8.78093 0.003423 -0.002839 0.000133 +P 8.78293 2.92802 8.78093 -0.002839 0.003423 0.000133 +P 8.78219 8.78219 2.92886 -0.001515 -0.001515 0.001574 +P 2.93 0.00352 0.00145 -0.002685 0.00046 -0.000684 +P 0.00352 2.93 0.00145 0.00046 -0.002685 -0.000684 +P 0.00494 0.00494 2.92964 -0.000508 -0.000508 -0.005006 +P 2.92603 0.00441 5.85423 0.001186 0.000634 0.003335 +P 0.00441 2.92603 5.85423 0.000634 0.001186 0.003335 +P 2.92735 5.85427 0.00069 0.0016 -0.000169 0.003408 +P 0.00587 5.85137 2.92867 -0.000658 0.002448 -0.002029 +P 5.85427 2.92735 0.00069 -0.000169 0.0016 0.003408 +P 5.85137 0.00587 2.92867 0.002448 -0.000658 -0.002029 +P 2.93101 5.85367 5.85496 -0.001627 -0.000959 -0.001095 +P 5.85367 2.93101 5.85496 -0.000959 -0.001627 -0.001095 +P 5.85192 5.85192 2.92901 0.00037 0.00037 -0.0015 +P 2.92892 2.92892 8.78166 -0.001668 -0.001668 0.001386 +P 2.92876 8.78309 2.92564 4.8e-5 -0.002061 0.002414 +P 8.78309 2.92876 2.92564 -0.002061 4.8e-5 0.002414 +P 2.92905 2.92905 2.92555 0.001319 0.001319 0.001598 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027902 stress="-1.95753 -0.02086 0.02156 -0.02086 -1.95753 0.02156 0.02156 0.02156 -1.78986" pbc="T T T" +In 8.78305 8.78305 8.77626 -0.003407 -0.003407 -0.000953 +In 10.3352 10.3352 10.3428 0.006046 0.006046 0.002136 +In 10.33928 7.22531 7.21795 -0.001288 0.000225 -0.000163 +In 7.22531 10.33928 7.21795 0.000225 -0.001288 -0.000163 +In 7.22905 7.22905 10.34184 -0.002714 -0.002714 0.003971 +In 1.46586 10.2446 7.31913 -7.6e-5 0.001134 0.002227 +In 1.46578 7.32081 10.24389 0.001482 -0.001519 -0.002864 +In 10.2446 1.46586 7.31913 0.001134 -7.6e-5 0.002227 +In 10.2457 7.31903 1.469 -0.004476 0.000732 -0.001143 +In 7.32081 1.46578 10.24389 -0.001519 0.001482 -0.002864 +In 7.31903 10.2457 1.469 0.000732 -0.004476 -0.001143 +In 10.24571 10.24571 4.38917 -0.002128 -0.002128 -0.004782 +In 10.24419 4.39063 10.24403 -0.000409 0.000632 -0.000575 +In 4.39063 10.24419 10.24403 0.000632 -0.000409 -0.000575 +In 7.31848 7.31848 4.38951 0.001423 0.001423 -0.00598 +In 7.32055 4.39123 7.3201 -0.0037 -0.00158 -0.001358 +In 4.39123 7.32055 7.3201 -0.00158 -0.0037 -0.001358 +In 1.48236 1.48236 10.25239 -0.000439 -0.000439 -0.001347 +In 1.48269 10.25549 1.482 0.0058 -0.00016 0.001053 +In 10.25549 1.48269 1.482 -0.00016 0.0058 0.001053 +In 1.48559 7.30953 4.37167 0.003023 0.002209 0.001326 +In 1.48198 4.37505 7.31099 0.004544 -0.001425 -0.001171 +In 7.30953 1.48559 4.37167 0.002209 0.003023 0.001326 +In 4.37505 1.48198 7.31099 -0.001425 0.004544 -0.001171 +In 7.30904 4.37339 1.48189 0.00318 0.000931 0.002281 +In 4.37339 7.30904 1.48189 0.000931 0.00318 0.002281 +In 10.25588 4.3717 4.37207 -0.001196 -0.00066 0.00134 +In 4.3717 10.25588 4.37207 -0.00066 -0.001196 0.00134 +In 4.37502 4.37502 10.25329 0.000251 0.000251 -0.004099 +In 1.46679 1.46679 4.39077 -0.000911 -0.000911 0.003928 +In 1.46578 4.39234 1.4634 -0.000515 -0.003569 -0.001076 +In 4.39234 1.46578 1.4634 -0.003569 -0.000515 -0.001076 +In 4.39078 4.39078 4.39252 0.00071 0.00071 -0.00146 +P 0.03258 0.03258 8.78158 0.007119 0.007119 -0.001592 +P 0.0363 8.77927 0.03767 0.002759 0.002354 0.00324 +P 8.77927 0.0363 0.03767 0.002354 0.002759 0.00324 +P 0.03849 8.78427 5.81676 0.0012 0.001681 0.003314 +P 0.03379 5.82339 8.78308 0.001954 -0.004741 -0.001108 +P 8.78427 0.03849 5.81676 0.001681 0.0012 0.003314 +P 8.78513 5.82076 0.03764 -0.000614 -0.002765 0.000198 +P 5.82339 0.03379 8.78308 -0.004741 0.001954 -0.001108 +P 5.82076 8.78513 0.03764 -0.002765 -0.000614 0.000198 +P 8.78043 5.81826 5.81703 -0.0016 0.00034 0.002505 +P 5.81826 8.78043 5.81703 0.00034 -0.0016 0.002505 +P 5.82383 5.82383 8.78171 -0.002366 -0.002366 -0.004207 +P 2.92823 8.78235 8.78156 0.000189 0.002864 0.000436 +P 8.78235 2.92823 8.78156 0.002864 0.000189 0.000436 +P 8.78206 8.78206 2.9294 0.000763 0.000763 -0.001875 +P 2.93048 0.00388 0.002 -0.005141 -0.001352 -0.001165 +P 0.00388 2.93048 0.002 -0.001352 -0.005141 -0.001165 +P 0.00512 0.00512 2.92994 -0.005744 -0.005744 -0.005848 +P 2.92658 0.00438 5.85355 0.001777 -0.002141 0.003634 +P 0.00438 2.92658 5.85355 -0.002141 0.001777 0.003634 +P 2.92676 5.85372 0.00109 0.001753 0.002848 0.002388 +P 0.00527 5.8523 2.92734 -0.002541 0.002105 -0.001144 +P 5.85372 2.92676 0.00109 0.002848 0.001753 0.002388 +P 5.8523 0.00527 2.92734 0.002105 -0.002541 -0.001144 +P 2.93018 5.85377 5.85397 -0.000314 8.2e-5 0.003758 +P 5.85377 2.93018 5.85397 8.2e-5 -0.000314 0.003758 +P 5.85188 5.85188 2.92934 0.003669 0.003669 -0.002191 +P 2.92921 2.92921 8.78208 -0.0037 -0.0037 -0.005072 +P 2.92887 8.78303 2.92627 -0.002109 -0.002771 -0.002529 +P 8.78303 2.92887 2.92627 -0.002771 -0.002109 -0.002529 +P 2.92888 2.92888 2.92641 0.002295 0.002295 0.002561 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032638 stress="-1.94565 -0.0092 0.01131 -0.0092 -1.94565 0.01131 0.01131 0.01131 -1.80822" pbc="T T T" +In 8.78279 8.78279 8.77595 -0.001418 -0.001418 0.003145 +In 10.33601 10.33601 10.34174 0.004748 0.004748 0.000106 +In 10.33965 7.22493 7.21863 0.000125 -0.000503 0.000351 +In 7.22493 10.33965 7.21863 -0.000503 0.000125 0.000351 +In 7.22852 7.22852 10.34091 -0.003339 -0.003339 0.00197 +In 1.46612 10.24471 7.31925 0.000996 0.000438 0.001677 +In 1.46572 7.3209 10.24402 0.001 -0.001516 -0.001449 +In 10.24471 1.46612 7.31925 0.000438 0.000996 0.001677 +In 10.24513 7.31944 1.46832 -0.001732 0.000155 -0.000857 +In 7.3209 1.46572 10.24402 -0.001516 0.001 -0.001449 +In 7.31944 10.24513 1.46832 0.000155 -0.001732 -0.000857 +In 10.24551 10.24551 4.38907 -0.000862 -0.000862 -0.001984 +In 10.24405 4.39071 10.24428 0.000775 0.00022 -0.000507 +In 4.39071 10.24405 10.24428 0.00022 0.000775 -0.000507 +In 7.31868 7.31868 4.38941 0.00055 0.00055 -0.002512 +In 7.32025 4.39082 7.31994 -0.000947 -0.000959 -0.000678 +In 4.39082 7.32025 7.31994 -0.000959 -0.000947 -0.000678 +In 1.48251 1.48251 10.25252 0.000573 0.000573 -0.000757 +In 1.48324 10.25555 1.48211 0.001835 -0.000331 0.001214 +In 10.25555 1.48324 1.48211 -0.000331 0.001835 0.001214 +In 1.48542 7.3098 4.37175 -0.000614 0.000626 0.001479 +In 1.48229 4.37493 7.31081 0.002554 -0.001783 -0.000514 +In 7.3098 1.48542 4.37175 0.000626 -0.000614 0.001479 +In 4.37493 1.48229 7.31081 -0.001783 0.002554 -0.000514 +In 7.30917 4.37327 1.48196 0.001406 0.002119 0.002055 +In 4.37327 7.30917 1.48196 0.002119 0.001406 0.002055 +In 10.2557 4.37198 4.37201 -0.000874 0.000396 0.000579 +In 4.37198 10.2557 4.37201 0.000396 -0.000874 0.000579 +In 4.37491 4.37491 10.25323 -0.001222 -0.001222 -0.002284 +In 1.46659 1.46659 4.39109 -0.002446 -0.002446 0.002086 +In 1.46585 4.39193 1.46363 -0.001893 -0.000342 -0.001012 +In 4.39193 1.46585 1.46363 -0.000342 -0.001893 -0.001012 +In 4.39089 4.39089 4.39249 0.002668 0.002668 -0.000182 +P 0.03363 0.03363 8.781 0.003431 0.003431 -0.000101 +P 0.0363 8.77996 0.0376 0.001969 -0.000156 0.00118 +P 8.77996 0.0363 0.0376 -0.000156 0.001969 0.00118 +P 0.03833 8.78444 5.81736 0.001193 0.000666 0.000818 +P 0.03426 5.8228 8.78331 0.001436 -0.003214 -0.000701 +P 8.78444 0.03833 5.81736 0.000666 0.001193 0.000818 +P 8.78463 5.82081 0.03738 0.000335 -0.002256 -7.6e-5 +P 5.8228 0.03426 8.78331 -0.003214 0.001436 -0.000701 +P 5.82081 8.78463 0.03738 -0.002256 0.000335 -7.6e-5 +P 8.78043 5.81842 5.81755 -0.00251 0.000205 0.00044 +P 5.81842 8.78043 5.81755 0.000205 -0.00251 0.00044 +P 5.8231 5.8231 8.78101 -0.000628 -0.000628 -0.001578 +P 2.92831 8.7824 8.78178 -4.8e-5 0.001756 -0.000545 +P 8.7824 2.92831 8.78178 0.001756 -4.8e-5 -0.000545 +P 8.78208 8.78208 2.92941 0.000326 0.000326 -0.00285 +P 2.93023 0.00389 0.00207 -0.001691 -0.000679 -0.001836 +P 0.00389 2.93023 0.00207 -0.000679 -0.001691 -0.001836 +P 0.00472 0.00472 2.92957 -0.00208 -0.00208 -0.002179 +P 2.9269 0.0042 5.85363 0.001028 -0.001627 0.001365 +P 0.0042 2.9269 5.85363 -0.001627 0.001028 0.001365 +P 2.92671 5.85378 0.00141 0.001542 0.0009 0.000525 +P 0.00489 5.85276 2.92684 -0.001361 0.00072 0.000173 +P 5.85378 2.92671 0.00141 0.0009 0.001542 0.000525 +P 5.85276 0.00489 2.92684 0.00072 -0.001361 0.000173 +P 2.9299 5.85381 5.85396 0.000743 -0.0004 0.000546 +P 5.85381 2.9299 5.85396 -0.0004 0.000743 0.000546 +P 5.85215 5.85215 2.92926 0.002126 0.002126 -0.00118 +P 2.929 2.929 8.78181 -0.00164 -0.00164 -0.001876 +P 2.92873 8.78279 2.92626 0.000164 -0.000483 -0.000354 +P 8.78279 2.92873 2.92626 -0.000483 0.000164 -0.000354 +P 2.92901 2.92901 2.92688 -0.000169 -0.000169 0.00243 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3503244 stress="-1.93635 0.00028 0.00294 0.00028 -1.93635 0.00294 0.00294 0.00294 -1.82516" pbc="T T T" +In 8.78257 8.78257 8.77568 0.000343 0.000343 0.006684 +In 10.33672 10.33672 10.34081 0.003524 0.003524 -0.001466 +In 10.33998 7.2246 7.21922 0.001285 -0.001062 0.000675 +In 7.2246 10.33998 7.21922 -0.001062 0.001285 0.000675 +In 7.22806 7.22806 10.3401 -0.003761 -0.003761 0.000384 +In 1.46635 10.2448 7.31936 0.001823 -0.000191 0.001176 +In 1.46567 7.32097 10.24414 0.00062 -0.001574 -0.000308 +In 10.2448 1.46635 7.31936 -0.000191 0.001823 0.001176 +In 10.24463 7.31979 1.46773 0.000757 -0.000416 -0.000484 +In 7.32097 1.46567 10.24414 -0.001574 0.00062 -0.000308 +In 7.31979 10.24463 1.46773 -0.000416 0.000757 -0.000484 +In 10.24534 10.24534 4.38898 0.00027 0.00027 0.000457 +In 10.24394 4.39078 10.24451 0.001847 -0.000146 -0.000553 +In 4.39078 10.24394 10.24451 -0.000146 0.001847 -0.000553 +In 7.31886 7.31886 4.38932 -0.000273 -0.000273 0.000481 +In 7.31999 4.39046 7.31981 0.001512 -0.000288 -5.1e-5 +In 4.39046 7.31999 7.31981 -0.000288 0.001512 -5.1e-5 +In 1.48265 1.48265 10.25264 0.001405 0.001405 -0.000283 +In 1.48372 10.25559 1.4822 -0.001705 -0.000471 0.001341 +In 10.25559 1.48372 1.4822 -0.000471 -0.001705 0.001341 +In 1.48528 7.31004 4.37183 -0.003699 -0.000824 0.001597 +In 1.48256 4.37483 7.31065 0.000738 -0.002068 9.3e-5 +In 7.31004 1.48528 4.37183 -0.000824 -0.003699 0.001597 +In 4.37483 1.48256 7.31065 -0.002068 0.000738 9.3e-5 +In 7.30929 4.37316 1.48202 -0.000173 0.003186 0.001833 +In 4.37316 7.30929 1.48202 0.003186 -0.000173 0.001833 +In 10.25554 4.37223 4.37196 -0.000539 0.00122 -4.0e-5 +In 4.37223 10.25554 4.37196 0.00122 -0.000539 -4.0e-5 +In 4.37482 4.37482 10.25319 -0.002466 -0.002466 -0.00066 +In 1.46642 1.46642 4.39138 -0.00371 -0.00371 0.000413 +In 1.46592 4.39157 1.46382 -0.003096 0.002548 -0.000992 +In 4.39157 1.46592 1.46382 0.002548 -0.003096 -0.000992 +In 4.39098 4.39098 4.39246 0.00435 0.00435 0.000918 +P 0.03454 0.03454 8.7805 0.000237 0.000237 0.001203 +P 0.0363 8.78055 0.03753 0.001269 -0.002307 -0.000613 +P 8.78055 0.0363 0.03753 -0.002307 0.001269 -0.000613 +P 0.03819 8.78459 5.81789 0.001196 -0.000223 -0.001339 +P 0.03466 5.82228 8.78351 0.000989 -0.001879 -0.000318 +P 8.78459 0.03819 5.81789 -0.000223 0.001196 -0.001339 +P 8.78419 5.82085 0.03716 0.001128 -0.001815 -0.000281 +P 5.82228 0.03466 8.78351 -0.001879 0.000989 -0.000318 +P 5.82085 8.78419 0.03716 -0.001815 0.001128 -0.000281 +P 8.78043 5.81855 5.81801 -0.003295 8.1e-5 -0.00135 +P 5.81855 8.78043 5.81801 8.1e-5 -0.003295 -0.00135 +P 5.82247 5.82247 8.78041 0.000846 0.000846 0.000702 +P 2.92838 8.78244 8.78198 -0.000267 0.000802 -0.001378 +P 8.78244 2.92838 8.78198 0.000802 -0.000267 -0.001378 +P 8.7821 8.7821 2.92943 -6.4e-5 -6.4e-5 -0.003695 +P 2.93 0.00389 0.00214 0.001291 -0.000107 -0.002404 +P 0.00389 2.93 0.00214 -0.000107 0.001291 -0.002404 +P 0.00437 0.00437 2.92925 0.001071 0.001071 0.000994 +P 2.92717 0.00405 5.8537 0.000364 -0.001175 -0.000593 +P 0.00405 2.92717 5.8537 -0.001175 0.000364 -0.000593 +P 2.92667 5.85383 0.00168 0.00135 -0.00078 -0.001119 +P 0.00455 5.85315 2.92641 -0.000354 -0.000494 0.001312 +P 5.85383 2.92667 0.00168 -0.00078 0.00135 -0.001119 +P 5.85315 0.00455 2.92641 -0.000494 -0.000354 0.001312 +P 2.92965 5.85385 5.85396 0.001678 -0.000809 -0.002213 +P 5.85385 2.92965 5.85396 -0.000809 0.001678 -0.002213 +P 5.8524 5.8524 2.9292 0.000822 0.000822 -0.000303 +P 2.92882 2.92882 8.78158 0.000146 0.000146 0.000844 +P 2.92861 8.78258 2.92625 0.002137 0.001492 0.001523 +P 8.78258 2.92861 2.92625 0.001492 0.002137 0.001523 +P 2.92912 2.92912 2.92729 -0.002293 -0.002293 0.002302 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.29306289 stress="-3.27561 3.42113 -0.08129 3.42113 -3.27561 -0.08129 -0.08129 -0.08129 -0.36634" pbc="T T T" +In 8.78113 8.78113 8.88792 0.006169 0.006169 -0.017577 +In 10.35769 10.35769 10.34293 -0.018432 -0.018432 0.05307 +In 10.22559 7.33624 7.06878 0.088232 -0.084707 0.102427 +In 7.33624 10.22559 7.06878 -0.084707 0.088232 0.102427 +In 7.2047 7.2047 10.34238 0.032751 0.032751 0.050943 +In 1.47123 10.27116 7.33741 0.018799 -0.033412 -0.010615 +In 1.42911 7.35294 10.24738 -0.001487 -0.03631 -0.039469 +In 10.27116 1.47123 7.33741 -0.033412 0.018799 -0.010615 +In 10.23713 7.32408 1.45811 0.002647 -0.000936 0.003895 +In 7.35294 1.42911 10.24738 -0.03631 -0.001487 -0.039469 +In 7.32408 10.23713 1.45811 -0.000936 0.002647 0.003895 +In 10.2616 10.2616 4.34669 0.031048 0.031048 -0.015429 +In 10.21758 4.41891 10.25669 0.025994 0.011374 -0.052959 +In 4.41891 10.21758 10.25669 0.011374 0.025994 -0.052959 +In 7.29993 7.29993 4.34559 -0.030265 -0.030265 -0.018368 +In 7.29644 4.38193 7.343 0.027339 -0.023693 -0.025335 +In 4.38193 7.29644 7.343 -0.023693 0.027339 -0.025335 +In 1.51782 1.51782 10.26463 -0.017397 -0.017397 -0.00388 +In 1.50521 10.26412 1.50302 0.011996 0.01734 -0.064226 +In 10.26412 1.50521 1.50302 0.01734 0.011996 -0.064226 +In 1.48423 7.31012 4.36733 0.0005 0.00329 0.017247 +In 1.41539 4.44164 7.34305 0.035838 -0.034894 0.039714 +In 7.31012 1.48423 4.36733 0.00329 0.0005 0.017247 +In 4.44164 1.41539 7.34305 -0.034894 0.035838 0.039714 +In 7.29063 4.35402 1.49474 0.023934 -0.021209 -0.030015 +In 4.35402 7.29063 1.49474 -0.021209 0.023934 -0.030015 +In 10.26005 4.37557 4.37483 -0.024743 -0.012121 -0.011349 +In 4.37557 10.26005 4.37483 -0.012121 -0.024743 -0.011349 +In 4.35223 4.35223 10.27946 -0.036436 -0.036436 -0.074008 +In 1.48291 1.48291 4.40144 0.010342 0.010342 0.037287 +In 1.46096 4.40305 1.46447 -0.019326 -0.017545 0.005651 +In 4.40305 1.46096 1.46447 -0.017545 -0.019326 0.005651 +In 4.37653 4.37653 4.41547 -0.019695 -0.019695 0.010801 +P 0.06446 0.06446 8.8085 -0.016462 -0.016462 -0.037963 +P 0.03939 8.81418 0.06896 0.020668 -0.054627 -0.015514 +P 8.81418 0.03939 0.06896 -0.054627 0.020668 -0.015514 +P 0.06052 8.83313 5.78594 -0.01071 -0.021569 0.030067 +P 11.60787 5.95226 8.76047 0.096494 -0.102942 -0.014736 +P 8.83313 0.06052 5.78594 -0.021569 -0.01071 0.030067 +P 8.7482 5.8157 0.06683 0.065168 -0.02202 -0.019833 +P 5.95226 11.60787 8.76047 -0.102942 0.096494 -0.014736 +P 5.8157 8.7482 0.06683 -0.02202 0.065168 -0.019833 +P 8.72804 5.79442 5.78724 0.022244 0.015324 0.028681 +P 5.79442 8.72804 5.78724 0.015324 0.022244 0.028681 +P 5.79369 5.79369 8.80673 0.022343 0.022343 -0.044697 +P 2.92662 8.78504 8.78416 0.003144 0.007894 0.02516 +P 8.78504 2.92662 8.78416 0.007894 0.003144 0.02516 +P 8.78081 8.78081 2.92959 0.001841 0.001841 -0.011185 +P 2.94911 -0.00151 -0.00206 0.024785 0.022997 -0.028659 +P -0.00151 2.94911 -0.00206 0.022997 0.024785 -0.028659 +P 0.03068 0.03068 2.92583 0.011276 0.011276 -0.001524 +P 2.94069 0.00641 5.85879 0.017465 0.018458 0.044394 +P 0.00641 2.94069 5.85879 0.018458 0.017465 0.044394 +P 2.90216 5.86493 11.69811 -0.026606 -0.016965 -0.02406 +P 11.70369 5.8615 2.92756 -0.000378 0.003736 -0.00804 +P 5.86493 2.90216 11.69811 -0.016965 -0.026606 -0.02406 +P 5.8615 11.70369 2.92756 0.003736 -0.000378 -0.00804 +P 2.91232 5.85553 5.86087 -0.01149 -0.012242 0.044043 +P 5.85553 2.91232 5.86087 -0.012242 -0.01149 0.044043 +P 5.82248 5.82248 2.92575 -0.00931 -0.00931 0.008973 +P 2.93511 2.93511 8.74426 0.012186 0.012186 0.042252 +P 2.93455 8.78033 2.93785 0.007085 0.013262 0.011092 +P 8.78033 2.93455 2.93785 0.013262 0.007085 0.011092 +P 2.93217 2.93217 2.91793 0.003963 0.003963 0.006183 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.30246502 stress="-3.19767 2.72547 0.18462 2.72547 -3.19767 0.18462 0.18462 0.18462 -0.49414" pbc="T T T" +In 8.78137 8.78137 8.8796 0.014348 0.014348 -0.01092 +In 10.35975 10.35975 10.35905 -0.025915 -0.025915 -0.06632 +In 10.23932 7.32528 7.0798 0.023683 -0.067165 0.120898 +In 7.32528 10.23932 7.0798 -0.067165 0.023683 0.120898 +In 7.20585 7.20585 10.35904 0.011427 0.011427 -0.085651 +In 1.47297 10.2663 7.33458 0.026223 -0.01782 0.015294 +In 1.42851 7.34766 10.243 0.007714 -0.020242 -0.046029 +In 10.2663 1.47297 7.33458 -0.01782 0.026223 0.015294 +In 10.2375 7.32415 1.45802 0.003024 -0.006674 0.010692 +In 7.34766 1.42851 10.243 -0.020242 0.007714 -0.046029 +In 7.32415 10.2375 1.45802 -0.006674 0.003024 0.010692 +In 10.26553 10.26553 4.34643 -0.005906 -0.005906 0.000608 +In 10.22408 4.41888 10.25305 -0.016131 0.024007 -0.082795 +In 4.41888 10.22408 10.25305 0.024007 -0.016131 -0.082795 +In 7.29635 7.29635 4.34421 0.00219 0.00219 0.011781 +In 7.30217 4.37789 7.33956 -0.004298 0.003394 -0.00612 +In 4.37789 7.30217 7.33956 0.003394 -0.004298 -0.00612 +In 1.51532 1.51532 10.26857 -0.00366 -0.00366 -0.080353 +In 1.50463 10.26873 1.49098 0.049382 -0.027917 0.0154 +In 10.26873 1.50463 1.49098 -0.027917 0.049382 0.0154 +In 1.47889 7.30972 4.37301 0.07779 -0.002814 -0.022797 +In 1.41821 4.43778 7.35114 0.07868 -0.046985 -0.013264 +In 7.30972 1.47889 4.37301 -0.002814 0.07779 -0.022797 +In 4.43778 1.41821 7.35114 -0.046985 0.07868 -0.013264 +In 7.29238 4.35158 1.48586 0.016128 -0.006099 0.039781 +In 4.35158 7.29238 1.48586 -0.006099 0.016128 0.039781 +In 10.25715 4.37608 4.3756 0.020914 -0.002734 0.004406 +In 4.37608 10.25715 4.3756 -0.002734 0.020914 0.004406 +In 4.34423 4.34423 10.27114 0.084036 0.084036 -0.013593 +In 1.48674 1.48674 4.40711 -0.021448 -0.021448 0.028809 +In 1.45931 4.40006 1.46552 -0.012166 0.012934 0.006459 +In 4.40006 1.45931 1.46552 0.012934 -0.012166 0.006459 +In 4.37174 4.37174 4.42021 0.025111 0.025111 -0.003191 +P 0.06388 0.06388 8.79988 -0.051334 -0.051334 0.041051 +P 0.04082 8.80764 0.06728 0.029272 -0.046556 -0.02031 +P 8.80764 0.04082 0.06728 -0.046556 0.029272 -0.02031 +P 0.0612 8.82862 5.79149 -0.046706 0.016002 -0.00824 +P 11.62094 5.93724 8.75626 0.066229 -0.049337 0.031305 +P 8.82862 0.0612 5.79149 0.016002 -0.046706 -0.00824 +P 8.75597 5.81438 0.06308 0.057583 -0.032624 0.003021 +P 5.93724 11.62094 8.75626 -0.049337 0.066229 0.031305 +P 5.81438 8.75597 0.06308 -0.032624 0.057583 0.003021 +P 8.72973 5.79445 5.79316 0.043621 0.049593 -0.017477 +P 5.79445 8.72973 5.79316 0.049593 0.043621 -0.017477 +P 5.79694 5.79694 8.79416 0.027535 0.027535 0.091765 +P 2.92865 8.78498 8.78631 -0.024119 0.015257 0.029578 +P 8.78498 2.92865 8.78631 0.015257 -0.024119 0.029578 +P 8.78092 8.78092 2.92382 0.003826 0.003826 0.062228 +P 2.95506 -0.00212 -0.00944 -0.024945 0.052607 0.017714 +P -0.00212 2.95506 -0.00944 0.052607 -0.024945 0.017714 +P 0.03196 0.03196 2.92223 0.040406 0.040406 0.006925 +P 2.94319 0.00968 5.8679 0.017143 -0.012377 -0.031753 +P 0.00968 2.94319 5.8679 -0.012377 0.017143 -0.031753 +P 2.89686 5.86553 11.69731 0.018797 -0.068397 -0.044885 +P 11.70449 5.86397 2.92471 -0.014329 -0.030874 0.029745 +P 5.86553 2.89686 11.69731 -0.068397 0.018797 -0.044885 +P 5.86397 11.70449 2.92471 -0.030874 -0.014329 0.029745 +P 2.91286 5.85202 5.86741 -0.050434 0.008184 -0.001261 +P 5.85202 2.91286 5.86741 0.008184 -0.050434 -0.001261 +P 5.821 5.821 2.9266 -0.032235 -0.032235 -0.048712 +P 2.93766 2.93766 8.74405 -0.076 -0.076 0.054889 +P 2.9362 8.78277 2.93852 -0.059043 -0.005692 -0.024718 +P 8.78277 2.9362 2.93852 -0.005692 -0.059043 -0.024718 +P 2.93279 2.93279 2.91787 -0.014064 -0.014064 0.001401 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31345355 stress="-3.08909 2.55573 0.10166 2.55573 -3.08909 0.10166 0.10166 0.10166 -0.60085" pbc="T T T" +In 8.78238 8.78238 8.87551 0.009518 0.009518 -0.022124 +In 10.35893 10.35893 10.36137 -0.025283 -0.025283 -0.044674 +In 10.24644 7.31651 7.09204 0.024412 -0.034597 0.098651 +In 7.31651 10.24644 7.09204 -0.034597 0.024412 0.098651 +In 7.20705 7.20705 10.36034 0.018613 0.018613 -0.050713 +In 1.47536 10.26318 7.3344 0.001504 0.002735 0.005225 +In 1.42875 7.34421 10.23827 0.023464 -0.02084 -0.009082 +In 10.26318 1.47536 7.3344 0.002735 0.001504 0.005225 +In 10.23785 7.32375 1.45866 0.006483 -0.000556 0.019289 +In 7.34421 1.42875 10.23827 -0.02084 0.023464 -0.009082 +In 7.32375 10.23785 1.45866 -0.000556 0.006483 0.019289 +In 10.26675 10.26675 4.34636 0.000882 0.000882 -0.003507 +In 10.2257 4.4204 10.24627 0.004159 -0.007418 -0.03149 +In 4.4204 10.2257 10.24627 -0.007418 0.004159 -0.03149 +In 7.29503 7.29503 4.3444 0.001903 0.001903 0.006927 +In 7.30424 4.37646 7.33776 -0.003873 0.019144 0.000798 +In 4.37646 7.30424 7.33776 0.019144 -0.003873 0.000798 +In 1.51407 1.51407 10.26502 -0.034005 -0.034005 -0.045324 +In 1.50755 10.26882 1.48706 0.019589 -0.012084 0.012889 +In 10.26882 1.50755 1.48706 -0.012084 0.019589 0.012889 +In 1.4817 7.30938 4.37387 0.032198 0.004276 -0.019529 +In 1.42441 4.43319 7.35359 0.060031 -0.05762 -0.030748 +In 7.30938 1.4817 4.37387 0.004276 0.032198 -0.019529 +In 4.43319 1.42441 7.35359 -0.05762 0.060031 -0.030748 +In 7.29412 4.35019 1.48479 0.002585 -0.015023 0.015743 +In 4.35019 7.29412 1.48479 -0.015023 0.002585 0.015743 +In 10.25731 4.37612 4.37619 0.010671 -0.007705 -0.000723 +In 4.37612 10.25731 4.37619 -0.007705 0.010671 -0.000723 +In 4.34635 4.34635 10.26687 0.070644 0.070644 -0.00421 +In 1.48693 1.48693 4.41127 -0.017499 -0.017499 0.014064 +In 1.45786 4.39967 1.46636 0.000575 0.014062 0.005537 +In 4.39967 1.45786 1.46636 0.014062 0.000575 0.005537 +In 4.37139 4.37139 4.42194 0.018318 0.018318 -0.005333 +P 0.06035 0.06035 8.79899 -0.039597 -0.039597 0.028791 +P 0.04328 8.802 0.06529 0.016181 -0.01494 -0.018277 +P 8.802 0.04328 0.06529 -0.01494 0.016181 -0.018277 +P 0.05848 8.8278 5.79322 -0.032308 -0.010983 -0.004423 +P 11.6305 5.92796 8.75655 0.05668 -0.035143 0.013972 +P 8.8278 0.05848 5.79322 -0.010983 -0.032308 -0.004423 +P 8.76283 5.81176 0.06175 0.009539 -0.012748 -0.001515 +P 5.92796 11.6305 8.75655 -0.035143 0.05668 0.013972 +P 5.81176 8.76283 0.06175 -0.012748 0.009539 -0.001515 +P 8.73321 5.79764 5.79445 0.028979 0.028626 -0.014635 +P 5.79764 8.73321 5.79445 0.028626 0.028979 -0.014635 +P 5.80003 5.80003 8.79492 0.02187 0.02187 0.054008 +P 2.92793 8.78593 8.78908 -0.012519 -0.005353 0.000778 +P 8.78593 2.92793 8.78908 -0.005353 -0.012519 0.000778 +P 8.78121 8.78121 2.92546 -0.000562 -0.000562 0.044622 +P 2.95589 0.00101 -0.01131 -0.020492 0.02166 0.000514 +P 0.00101 2.95589 -0.01131 0.02166 -0.020492 0.000514 +P 0.03508 0.03508 2.92121 0.017157 0.017157 -0.00517 +P 2.9453 0.01022 5.86958 0.004598 -0.016918 -0.028347 +P 0.01022 2.9453 5.86958 -0.016918 0.004598 -0.028347 +P 2.8959 5.86139 11.69411 0.030627 -0.035129 -0.022929 +P 11.7039 5.863 2.92546 -0.000822 -0.018713 0.034979 +P 5.86139 2.8959 11.69411 -0.035129 0.030627 -0.022929 +P 5.863 11.7039 2.92546 -0.018713 -0.000822 0.034979 +P 2.90985 5.85111 5.86999 -0.010645 0.008474 -0.013769 +P 5.85111 2.90985 5.86999 0.008474 -0.010645 -0.013769 +P 5.81834 5.81834 2.92382 -0.008679 -0.008679 -0.033085 +P 2.93383 2.93383 8.74749 -0.034647 -0.034647 0.042832 +P 2.93308 8.7834 2.9372 -0.026362 -0.005285 -0.009629 +P 8.7834 2.93308 2.9372 -0.005285 -0.026362 -0.009629 +P 2.93215 2.93215 2.91793 -0.011807 -0.011807 0.01634 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31675652 stress="-2.93803 2.31078 -0.01861 2.31078 -2.93803 -0.01861 -0.01861 -0.01861 -0.77266" pbc="T T T" +In 8.78384 8.78384 8.8696 0.002757 0.002757 -0.04024 +In 10.35774 10.35774 10.36472 -0.023252 -0.023252 -0.015192 +In 10.25671 7.30385 7.10972 0.024098 0.012069 0.069227 +In 7.30385 10.25671 7.10972 0.012069 0.024098 0.069227 +In 7.20878 7.20878 10.36222 0.027724 0.027724 -0.002688 +In 1.47881 10.25866 7.33415 -0.034282 0.032499 -0.009708 +In 1.42911 7.33922 10.23143 0.046356 -0.020548 0.044574 +In 10.25866 1.47881 7.33415 0.032499 -0.034282 -0.009708 +In 10.23834 7.32317 1.4596 0.011628 0.008217 0.031625 +In 7.33922 1.42911 10.23143 -0.020548 0.046356 0.044574 +In 7.32317 10.23834 1.4596 0.008217 0.011628 0.031625 +In 10.26852 10.26852 4.34626 0.010809 0.010809 -0.009509 +In 10.22803 4.4226 10.23647 0.031742 -0.052056 0.042632 +In 4.4226 10.22803 10.23647 -0.052056 0.031742 0.042632 +In 7.29312 7.29312 4.34467 0.001563 0.001563 0.000117 +In 7.30722 4.3744 7.33517 -0.00304 0.04184 0.010683 +In 4.3744 7.30722 7.33517 0.04184 -0.00304 0.010683 +In 1.51226 1.51226 10.2599 -0.079248 -0.079248 0.005942 +In 1.51177 10.26895 1.48139 -0.022692 0.010751 0.008763 +In 10.26895 1.51177 1.48139 0.010751 -0.022692 0.008763 +In 1.48575 7.30888 4.3751 -0.033254 0.014234 -0.014894 +In 1.43335 4.42657 7.35712 0.032915 -0.073422 -0.057646 +In 7.30888 1.48575 4.3751 0.014234 -0.033254 -0.014894 +In 4.42657 1.43335 7.35712 -0.073422 0.032915 -0.057646 +In 7.29664 4.34819 1.48324 -0.01694 -0.027682 -0.018669 +In 4.34819 7.29664 1.48324 -0.027682 -0.01694 -0.018669 +In 10.25754 4.37617 4.37705 -0.003965 -0.014669 -0.007738 +In 4.37617 10.25754 4.37705 -0.014669 -0.003965 -0.007738 +In 4.34942 4.34942 10.26071 0.051306 0.051306 0.008896 +In 1.4872 1.4872 4.41727 -0.011928 -0.011928 -0.006893 +In 1.45577 4.3991 1.46757 0.019001 0.015705 0.004177 +In 4.3991 1.45577 1.46757 0.015705 0.019001 0.004177 +In 4.37089 4.37089 4.42443 0.008514 0.008514 -0.008363 +P 0.05526 0.05526 8.79772 -0.022357 -0.022357 0.011676 +P 0.04683 8.79384 0.06242 -0.003186 0.030165 -0.015385 +P 8.79384 0.04683 0.06242 0.030165 -0.003186 -0.015385 +P 0.05456 8.82662 5.79573 -0.011478 -0.049469 0.001637 +P 11.64432 5.91454 8.75697 0.043004 -0.014458 -0.010569 +P 8.82662 0.05456 5.79573 -0.049469 -0.011478 0.001637 +P 8.77273 5.80796 0.05982 -0.05877 0.015982 -0.00774 +P 5.91454 11.64432 8.75697 -0.014458 0.043004 -0.010569 +P 5.80796 8.77273 0.05982 0.015982 -0.05877 -0.00774 +P 8.73823 5.80225 5.79632 0.008223 -0.000775 -0.010255 +P 5.80225 8.73823 5.79632 -0.000775 0.008223 -0.010255 +P 5.80449 5.80449 8.79602 0.013316 0.013316 0.000165 +P 2.92688 8.78731 8.79308 0.003941 -0.035167 -0.040526 +P 8.78731 2.92688 8.79308 -0.035167 0.003941 -0.040526 +P 8.78163 8.78163 2.92782 -0.006892 -0.006892 0.019233 +P 2.95709 0.00552 -0.01401 -0.014597 -0.022729 -0.023941 +P 0.00552 2.95709 -0.01401 -0.022729 -0.014597 -0.023941 +P 0.03958 0.03958 2.91973 -0.016107 -0.016107 -0.022247 +P 2.94836 0.011 5.872 -0.013457 -0.023451 -0.023524 +P 0.011 2.94836 5.872 -0.023451 -0.013457 -0.023524 +P 2.89451 5.85541 11.68949 0.047209 0.012525 0.008482 +P 11.70304 5.86159 2.92653 0.018613 -0.001238 0.042231 +P 5.85541 2.89451 11.68949 0.012525 0.047209 0.008482 +P 5.86159 11.70304 2.92653 -0.001238 0.018613 0.042231 +P 2.90551 5.84979 5.87372 0.046833 0.009309 -0.032055 +P 5.84979 2.90551 5.87372 0.009309 0.046833 -0.032055 +P 5.81449 5.81449 2.91981 0.02488 0.02488 -0.01086 +P 2.9283 2.9283 8.75244 0.026367 0.026367 0.025636 +P 2.92858 8.78431 2.93531 0.020496 -0.004944 0.011917 +P 8.78431 2.92858 2.93531 -0.004944 0.020496 0.011917 +P 2.93122 2.93122 2.91802 -0.00854 -0.00854 0.037724 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3243676 stress="-2.83509 1.93178 -0.0456 1.93178 -2.83509 -0.0456 -0.0456 -0.0456 -0.84771" pbc="T T T" +In 8.78476 8.78476 8.86351 -0.003971 -0.003971 -0.030922 +In 10.35526 10.35526 10.36503 -0.023516 -0.023516 0.002261 +In 10.26351 7.29892 7.12371 0.010561 -0.006663 0.026039 +In 7.29892 10.26351 7.12371 -0.006663 0.010561 0.026039 +In 7.21189 7.21189 10.36287 0.021854 0.021854 0.001997 +In 1.4776 10.25924 7.33323 -0.033582 0.000499 -0.01641 +In 1.43311 7.3352 10.23192 0.034926 -0.006589 0.034893 +In 10.25924 1.4776 7.33323 0.000499 -0.033582 -0.01641 +In 10.23954 7.32358 1.46265 0.002833 -0.000601 0.014592 +In 7.3352 1.43311 10.23192 -0.006589 0.034926 0.034893 +In 7.32358 10.23954 1.46265 -0.000601 0.002833 0.014592 +In 10.27024 10.27024 4.34543 -0.001638 -0.001638 0.010851 +In 10.23175 4.41933 10.2354 -0.000286 -0.026293 0.027665 +In 4.41933 10.23175 10.2354 -0.026293 -0.000286 0.027665 +In 7.29236 7.29236 4.34481 0.001352 0.001352 0.008594 +In 7.30836 4.37689 7.33484 -0.001846 0.038215 -0.007835 +In 4.37689 7.30836 7.33484 0.038215 -0.001846 -0.007835 +In 1.50487 1.50487 10.258 -0.0405 -0.0405 0.006562 +In 1.51188 10.2699 1.47946 -0.016675 0.000347 0.007417 +In 10.2699 1.51188 1.47946 0.000347 -0.016675 0.007417 +In 1.4849 7.30983 4.37445 -0.018134 0.009062 0.009404 +In 1.44025 4.41741 7.35402 0.022597 -0.031991 -0.057471 +In 7.30983 1.4849 4.37445 0.009062 -0.018134 0.009404 +In 4.41741 1.44025 7.35402 -0.031991 0.022597 -0.057471 +In 7.29642 4.34497 1.48098 -0.010758 0.001038 -0.006287 +In 4.34497 7.29642 1.48098 0.001038 -0.010758 -0.006287 +In 10.25732 4.37498 4.37681 -0.016709 -0.002511 -0.000932 +In 4.37498 10.25732 4.37681 -0.002511 -0.016709 -0.000932 +In 4.35509 4.35509 10.25857 0.023156 0.023156 0.002042 +In 1.48634 1.48634 4.41951 -0.017023 -0.017023 -0.017321 +In 1.45636 4.40014 1.46848 0.018481 -0.002182 -0.003671 +In 4.40014 1.45636 1.46848 -0.002182 0.018481 -0.003671 +In 4.37136 4.37136 4.42491 0.017694 0.017694 -0.024313 +P 0.05103 0.05103 8.79809 -0.02382 -0.02382 -0.01507 +P 0.04822 8.79252 0.05981 -0.009904 0.019482 -0.003548 +P 8.79252 0.04822 0.05981 0.019482 -0.009904 -0.003548 +P 0.05177 8.82198 5.79704 -0.005386 -0.017372 0.007602 +P 11.65434 5.90708 8.75629 0.043848 -0.03591 0.001418 +P 8.82198 0.05177 5.79704 -0.017372 -0.005386 0.007602 +P 8.77251 5.80751 0.05828 -0.024944 0.014314 -0.001326 +P 5.90708 11.65434 8.75629 -0.03591 0.043848 0.001418 +P 5.80751 8.77251 0.05828 0.014314 -0.024944 -0.001326 +P 8.74126 5.80433 5.79635 0.014566 0.006773 0.011754 +P 5.80433 8.74126 5.79635 0.006773 0.014566 0.011754 +P 5.80768 5.80768 8.79654 0.024578 0.024578 -0.017728 +P 2.92672 8.78505 8.79161 0.003882 -0.010912 -0.033787 +P 8.78505 2.92672 8.79161 -0.010912 0.003882 -0.033787 +P 8.78126 8.78126 2.93051 0.00175 0.00175 0.002623 +P 2.95645 0.00575 -0.01725 -0.016007 -0.005631 0.015541 +P 0.00575 2.95645 -0.01725 -0.005631 -0.016007 0.015541 +P 0.04035 0.04035 2.9172 -0.01733 -0.01733 -0.00882 +P 2.94868 0.00943 5.87119 -0.035373 -0.015352 -0.019776 +P 0.00943 2.94868 5.87119 -0.015352 -0.035373 -0.019776 +P 2.89777 5.85365 11.68803 0.026366 0.006977 0.025492 +P 11.70418 5.86083 2.93052 0.011616 -0.003334 0.006265 +P 5.85365 2.89777 11.68803 0.006977 0.026366 0.025492 +P 5.86083 11.70418 2.93052 -0.003334 0.011616 0.006265 +P 2.90734 5.84995 5.87282 0.038783 0.014202 -0.025358 +P 5.84995 2.90734 5.87282 0.014202 0.038783 -0.025358 +P 5.81474 5.81474 2.91704 0.020631 0.020631 -0.006861 +P 2.92789 2.92789 8.75688 0.020472 0.020472 0.052442 +P 2.92817 8.78432 2.93541 0.013504 0.001474 -0.002614 +P 8.78432 2.92817 2.93541 0.001474 0.013504 -0.002614 +P 2.93008 2.93008 2.92118 -0.003089 -0.003089 0.015526 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32649438 stress="-2.68871 1.41452 -0.07929 1.41452 -2.68871 -0.07929 -0.07929 -0.07929 -0.95866" pbc="T T T" +In 8.78601 8.78601 8.85518 -0.012973 -0.012973 -0.018857 +In 10.35187 10.35187 10.36546 -0.023562 -0.023562 0.025548 +In 10.27281 7.29218 7.14285 -0.007648 -0.030093 -0.035184 +In 7.29218 10.27281 7.14285 -0.030093 -0.007648 -0.035184 +In 7.21613 7.21613 10.36377 0.013276 0.013276 0.007815 +In 1.47593 10.26002 7.33197 -0.032829 -0.043066 -0.025255 +In 1.43858 7.32968 10.23258 0.018856 0.01286 0.021373 +In 10.26002 1.47593 7.33197 -0.043066 -0.032829 -0.025255 +In 10.24117 7.32414 1.46683 -0.008921 -0.012428 -0.008283 +In 7.32968 1.43858 10.23258 0.01286 0.018856 0.021373 +In 7.32414 10.24117 1.46683 -0.012428 -0.008921 -0.008283 +In 10.27259 10.27259 4.34429 -0.018741 -0.018741 0.038729 +In 10.23683 4.41485 10.23395 -0.044441 0.009355 0.006314 +In 4.41485 10.23683 10.23395 0.009355 -0.044441 0.006314 +In 7.29131 7.29131 4.345 0.00084 0.00084 0.020183 +In 7.30992 4.3803 7.33439 -0.000345 0.033359 -0.032839 +In 4.3803 7.30992 7.33439 0.033359 -0.000345 -0.032839 +In 1.49475 1.49475 10.25539 0.01248 0.01248 0.00816 +In 1.51201 10.27119 1.47683 -0.008477 -0.013745 0.005599 +In 10.27119 1.51201 1.47683 -0.013745 -0.008477 0.005599 +In 1.48374 7.31112 4.37356 0.002516 0.002338 0.042873 +In 1.4497 4.40487 7.34976 0.008656 0.025092 -0.058382 +In 7.31112 1.48374 4.37356 0.002338 0.002516 0.042873 +In 4.40487 1.4497 7.34976 0.025092 0.008656 -0.058382 +In 7.29612 4.34055 1.47787 -0.002122 0.040375 0.01106 +In 4.34055 7.29612 1.47787 0.040375 -0.002122 0.01106 +In 10.25702 4.37335 4.37648 -0.034293 0.014217 0.008464 +In 4.37335 10.25702 4.37648 0.014217 -0.034293 0.008464 +In 4.36286 4.36286 10.25563 -0.015421 -0.015421 -0.007615 +In 1.48517 1.48517 4.42257 -0.024128 -0.024128 -0.031424 +In 1.45716 4.40155 1.46973 0.017999 -0.026289 -0.01394 +In 4.40155 1.45716 1.46973 -0.026289 0.017999 -0.01394 +In 4.372 4.372 4.42556 0.030149 0.030149 -0.046235 +P 0.04523 0.04523 8.79859 -0.026149 -0.026149 -0.052247 +P 0.05014 8.7907 0.05624 -0.019315 0.004857 0.012725 +P 8.7907 0.05014 0.05624 0.004857 -0.019315 0.012725 +P 0.04796 8.81563 5.79883 0.002474 0.026144 0.016008 +P 11.66805 5.89686 8.75536 0.045153 -0.065497 0.017995 +P 8.81563 0.04796 5.79883 0.026144 0.002474 0.016008 +P 8.77221 5.80689 0.05617 0.02091 0.012142 0.007536 +P 5.89686 11.66805 8.75536 -0.065497 0.045153 0.017995 +P 5.80689 8.77221 0.05617 0.012142 0.02091 0.007536 +P 8.74541 5.8072 5.79638 0.022845 0.016523 0.041938 +P 5.8072 8.74541 5.79638 0.016523 0.022845 0.041938 +P 5.81204 5.81204 8.79726 0.040201 0.040201 -0.04242 +P 2.9265 8.78195 8.78959 0.003734 0.022224 -0.024315 +P 8.78195 2.9265 8.78959 0.022224 0.003734 -0.024315 +P 8.78075 8.78075 2.9342 0.013665 0.013665 -0.019923 +P 2.95556 0.00607 -0.02169 -0.018919 0.018187 0.069898 +P 0.00607 2.95556 -0.02169 0.018187 -0.018919 0.069898 +P 0.04141 0.04141 2.91373 -0.019001 -0.019001 0.009675 +P 2.94912 0.00728 5.87009 -0.065191 -0.004111 -0.014102 +P 0.00728 2.94912 5.87009 -0.004111 -0.065191 -0.014102 +P 2.90222 5.85124 11.68602 -0.002238 -0.001063 0.049059 +P 11.70573 5.85979 2.93599 0.001976 -0.00644 -0.042915 +P 5.85124 2.90222 11.68602 -0.001063 -0.002238 0.049059 +P 5.85979 11.70573 2.93599 -0.00644 0.001976 -0.042915 +P 2.90986 5.85016 5.87158 0.027566 0.020591 -0.015813 +P 5.85016 2.90986 5.87158 0.020591 0.027566 -0.015813 +P 5.81509 5.81509 2.91325 0.014871 0.014871 -0.001268 +P 2.92733 2.92733 8.76296 0.012429 0.012429 0.089903 +P 2.92761 8.78434 2.93554 0.004014 0.010104 -0.022486 +P 8.78434 2.92761 2.93554 0.010104 0.004014 -0.022486 +P 2.92851 2.92851 2.92551 0.004465 0.004465 -0.014682 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.21541424 stress="-1.68436 3.59669 3.59669 3.59669 -1.68436 3.59669 3.59669 3.59669 -1.68436" pbc="T T T" +In 8.82764 8.82764 8.82764 -0.29057 -0.29057 -0.29057 +In 10.31332 10.31332 10.31332 0.484915 0.484915 0.484915 +In 10.25436 7.21487 7.21487 0.188924 -0.128422 -0.128422 +In 7.21487 10.25436 7.21487 -0.128422 0.188924 -0.128422 +In 7.21487 7.21487 10.25436 -0.128422 -0.128422 0.188924 +In 1.45401 10.25692 7.34235 -0.00197 -0.027541 -0.036759 +In 1.45401 7.34235 10.25692 -0.00197 -0.036759 -0.027541 +In 10.25692 1.45401 7.34235 -0.027541 -0.00197 -0.036759 +In 10.25692 7.34235 1.45401 -0.027541 -0.036759 -0.00197 +In 7.34235 1.45401 10.25692 -0.036759 -0.00197 -0.027541 +In 7.34235 10.25692 1.45401 -0.036759 -0.027541 -0.00197 +In 10.24234 10.24234 4.39197 0.060373 0.060373 0.028749 +In 10.24234 4.39197 10.24234 0.060373 0.028749 0.060373 +In 4.39197 10.24234 10.24234 0.028749 0.060373 0.060373 +In 7.30539 7.30539 4.36562 0.127199 0.127199 0.100201 +In 7.30539 4.36562 7.30539 0.127199 0.100201 0.127199 +In 4.36562 7.30539 7.30539 0.100201 0.127199 0.127199 +In 1.51275 1.51275 10.2611 -0.011773 -0.011773 0.049144 +In 1.51275 10.2611 1.51275 -0.011773 0.049144 -0.011773 +In 10.2611 1.51275 1.51275 0.049144 -0.011773 -0.011773 +In 1.4772 7.31857 4.38023 -0.090725 -0.045452 0.082961 +In 1.4772 4.38023 7.31857 -0.090725 0.082961 -0.045452 +In 7.31857 1.4772 4.38023 -0.045452 -0.090725 0.082961 +In 4.38023 1.4772 7.31857 0.082961 -0.090725 -0.045452 +In 7.31857 4.38023 1.4772 -0.045452 0.082961 -0.090725 +In 4.38023 7.31857 1.4772 0.082961 -0.045452 -0.090725 +In 10.24999 4.34819 4.34819 0.306421 0.311183 0.311183 +In 4.34819 10.24999 4.34819 0.311183 0.306421 0.311183 +In 4.34819 4.34819 10.24999 0.311183 0.311183 0.306421 +In 1.46297 1.46297 4.39715 0.104073 0.104073 0.090449 +In 1.46297 4.39715 1.46297 0.104073 0.090449 0.104073 +In 4.39715 1.46297 1.46297 0.090449 0.104073 0.104073 +In 4.38397 4.38397 4.38397 0.109271 0.109271 0.109271 +P 0.06188 0.06188 8.81817 -0.066153 -0.066153 -0.015022 +P 0.06188 8.81817 0.06188 -0.066153 -0.015022 -0.066153 +P 8.81817 0.06188 0.06188 -0.015022 -0.066153 -0.066153 +P 0.01213 8.7828 5.84901 0.021914 -0.0221 -0.009759 +P 0.01213 5.84901 8.7828 0.021914 -0.009759 -0.0221 +P 8.7828 0.01213 5.84901 -0.0221 0.021914 -0.009759 +P 8.7828 5.84901 0.01213 -0.0221 -0.009759 0.021914 +P 5.84901 0.01213 8.7828 -0.009759 0.021914 -0.0221 +P 5.84901 8.7828 0.01213 -0.009759 -0.0221 0.021914 +P 8.75681 5.78748 5.78748 0.009776 0.057631 0.057631 +P 5.78748 8.75681 5.78748 0.057631 0.009776 0.057631 +P 5.78748 5.78748 8.75681 0.057631 0.057631 0.009776 +P 2.92842 8.78684 8.78684 -0.01178 -0.050683 -0.050683 +P 8.78684 2.92842 8.78684 -0.050683 -0.01178 -0.050683 +P 8.78684 8.78684 2.92842 -0.050683 -0.050683 -0.01178 +P 2.94627 0.01731 0.01731 -0.063687 -0.111658 -0.111658 +P 0.01731 2.94627 0.01731 -0.111658 -0.063687 -0.111658 +P 0.01731 0.01731 2.94627 -0.111658 -0.111658 -0.063687 +P 2.92373 11.70516 5.85998 0.027124 0.020999 0.008287 +P 11.70516 2.92373 5.85998 0.020999 0.027124 0.008287 +P 2.92373 5.85998 11.70516 0.027124 0.008287 0.020999 +P 11.70516 5.85998 2.92373 0.020999 0.008287 0.027124 +P 5.85998 2.92373 11.70516 0.008287 0.027124 0.020999 +P 5.85998 11.70516 2.92373 0.008287 0.020999 0.027124 +P 2.92797 5.85619 5.85619 -0.144137 -0.142975 -0.142975 +P 5.85619 2.92797 5.85619 -0.142975 -0.144137 -0.142975 +P 5.85619 5.85619 2.92797 -0.142975 -0.142975 -0.144137 +P 2.95945 2.95945 8.78034 -0.347083 -0.347083 -0.185841 +P 2.95945 8.78034 2.95945 -0.347083 -0.185841 -0.347083 +P 8.78034 2.95945 2.95945 -0.185841 -0.347083 -0.347083 +P 2.93575 2.93575 2.93575 -0.114196 -0.114196 -0.114196 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34660191 stress="-1.90403 0.17718 0.17718 0.17718 -1.90403 0.17718 0.17718 0.17718 -1.90403" pbc="T T T" +In 8.79813 8.79813 8.79813 -0.006814 -0.006814 -0.006814 +In 10.35223 10.35223 10.35223 -0.012039 -0.012039 -0.012039 +In 10.32339 7.22214 7.22214 0.010646 -0.00557 -0.00557 +In 7.22214 10.32339 7.22214 -0.00557 0.010646 -0.00557 +In 7.22214 7.22214 10.32339 -0.00557 -0.00557 0.010646 +In 1.46449 10.24376 7.32447 -0.006439 -0.002699 0.004188 +In 1.46449 7.32447 10.24376 -0.006439 0.004188 -0.002699 +In 10.24376 1.46449 7.32447 -0.002699 -0.006439 0.004188 +In 10.24376 7.32447 1.46449 -0.002699 0.004188 -0.006439 +In 7.32447 1.46449 10.24376 0.004188 -0.006439 -0.002699 +In 7.32447 10.24376 1.46449 0.004188 -0.002699 -0.006439 +In 10.24704 10.24704 4.39141 -0.002184 -0.002184 0.001121 +In 10.24704 4.39141 10.24704 -0.002184 0.001121 -0.002184 +In 4.39141 10.24704 10.24704 0.001121 -0.002184 -0.002184 +In 7.31331 7.31331 4.37701 0.005325 0.005325 0.012767 +In 7.31331 4.37701 7.31331 0.005325 0.012767 0.005325 +In 4.37701 7.31331 7.31331 0.012767 0.005325 0.005325 +In 1.4882 1.4882 10.26629 0.000149 0.000149 -0.013047 +In 1.4882 10.26629 1.4882 0.000149 -0.013047 0.000149 +In 10.26629 1.4882 1.4882 -0.013047 0.000149 0.000149 +In 1.47709 7.3171 4.37131 0.011018 -0.00398 0.010936 +In 1.47709 4.37131 7.3171 0.011018 0.010936 -0.00398 +In 7.3171 1.47709 4.37131 -0.00398 0.011018 0.010936 +In 4.37131 1.47709 7.3171 0.010936 0.011018 -0.00398 +In 7.3171 4.37131 1.47709 -0.00398 0.010936 0.011018 +In 4.37131 7.3171 1.47709 0.010936 -0.00398 0.011018 +In 10.25384 4.37435 4.37435 0.000114 0.004784 0.004784 +In 4.37435 10.25384 4.37435 0.004784 0.000114 0.004784 +In 4.37435 4.37435 10.25384 0.004784 0.004784 0.000114 +In 1.47042 1.47042 4.40681 -0.001507 -0.001507 -0.034888 +In 1.47042 4.40681 1.47042 -0.001507 -0.034888 -0.001507 +In 4.40681 1.47042 1.47042 -0.034888 -0.001507 -0.001507 +In 4.39194 4.39194 4.39194 -0.006251 -0.006251 -0.006251 +P 0.0447 0.0447 8.78628 -0.002707 -0.002707 0.000496 +P 0.0447 8.78628 0.0447 -0.002707 0.000496 -0.002707 +P 8.78628 0.0447 0.0447 0.000496 -0.002707 -0.002707 +P 0.03151 8.78385 5.82601 -0.004685 0.002231 0.003329 +P 0.03151 5.82601 8.78385 -0.004685 0.003329 0.002231 +P 8.78385 0.03151 5.82601 0.002231 -0.004685 0.003329 +P 8.78385 5.82601 0.03151 0.002231 0.003329 -0.004685 +P 5.82601 0.03151 8.78385 0.003329 -0.004685 0.002231 +P 5.82601 8.78385 0.03151 0.003329 0.002231 -0.004685 +P 8.76971 5.81489 5.81489 0.004435 0.009212 0.009212 +P 5.81489 8.76971 5.81489 0.009212 0.004435 0.009212 +P 5.81489 5.81489 8.76971 0.009212 0.009212 0.004435 +P 2.92969 8.78402 8.78402 0.003146 -0.006361 -0.006361 +P 8.78402 2.92969 8.78402 -0.006361 0.003146 -0.006361 +P 8.78402 8.78402 2.92969 -0.006361 -0.006361 0.003146 +P 2.93892 0.00987 0.00987 0.00312 -0.004436 -0.004436 +P 0.00987 2.93892 0.00987 -0.004436 0.00312 -0.004436 +P 0.00987 0.00987 2.93892 -0.004436 -0.004436 0.00312 +P 2.92921 -0.00228 5.85943 -0.011705 0.011614 -0.009699 +P -0.00228 2.92921 5.85943 0.011614 -0.011705 -0.009699 +P 2.92921 5.85943 -0.00228 -0.011705 -0.009699 0.011614 +P -0.00228 5.85943 2.92921 0.011614 -0.009699 -0.011705 +P 5.85943 2.92921 -0.00228 -0.009699 -0.011705 0.011614 +P 5.85943 -0.00228 2.92921 -0.009699 0.011614 -0.011705 +P 2.91569 5.84828 5.84828 0.030562 0.005959 0.005959 +P 5.84828 2.91569 5.84828 0.005959 0.030562 0.005959 +P 5.84828 5.84828 2.91569 0.005959 0.005959 0.030562 +P 2.92825 2.92825 8.78689 0.003605 0.003605 -0.020401 +P 2.92825 8.78689 2.92825 0.003605 -0.020401 0.003605 +P 8.78689 2.92825 2.92825 -0.020401 0.003605 0.003605 +P 2.92828 2.92828 2.92828 0.006275 0.006275 0.006275 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34678897 stress="-1.90125 0.18653 0.18653 0.18653 -1.90125 0.18653 0.18653 0.18653 -1.90125" pbc="T T T" +In 8.79734 8.79734 8.79734 -0.00911 -0.00911 -0.00911 +In 10.35148 10.35148 10.35148 -0.009872 -0.009872 -0.009872 +In 10.32532 7.22328 7.22328 0.014464 -0.00392 -0.00392 +In 7.22328 10.32532 7.22328 -0.00392 0.014464 -0.00392 +In 7.22328 7.22328 10.32532 -0.00392 -0.00392 0.014464 +In 1.465 10.24351 7.32336 -0.006416 -0.002035 0.010334 +In 1.465 7.32336 10.24351 -0.006416 0.010334 -0.002035 +In 10.24351 1.465 7.32336 -0.002035 -0.006416 0.010334 +In 10.24351 7.32336 1.465 -0.002035 0.010334 -0.006416 +In 7.32336 1.465 10.24351 0.010334 -0.006416 -0.002035 +In 7.32336 10.24351 1.465 0.010334 -0.002035 -0.006416 +In 10.247 10.247 4.39128 -1.7e-5 -1.7e-5 -0.002581 +In 10.247 4.39128 10.247 -1.7e-5 -0.002581 -1.7e-5 +In 4.39128 10.247 10.247 -0.002581 -1.7e-5 -1.7e-5 +In 7.31296 7.31296 4.37838 0.011414 0.011414 0.010615 +In 7.31296 4.37838 7.31296 0.011414 0.010615 0.011414 +In 4.37838 7.31296 7.31296 0.010615 0.011414 0.011414 +In 1.48714 1.48714 10.26623 -0.001484 -0.001484 -0.016604 +In 1.48714 10.26623 1.48714 -0.001484 -0.016604 -0.001484 +In 10.26623 1.48714 1.48714 -0.016604 -0.001484 -0.001484 +In 1.4779 7.31611 4.37102 0.010673 0.003343 0.005949 +In 1.4779 4.37102 7.31611 0.010673 0.005949 0.003343 +In 7.31611 1.4779 4.37102 0.003343 0.010673 0.005949 +In 4.37102 1.4779 7.31611 0.005949 0.010673 0.003343 +In 7.31611 4.37102 1.4779 0.003343 0.005949 0.010673 +In 4.37102 7.31611 1.4779 0.005949 0.003343 0.010673 +In 10.25297 4.37503 4.37503 0.002286 0.004636 0.004636 +In 4.37503 10.25297 4.37503 0.004636 0.002286 0.004636 +In 4.37503 4.37503 10.25297 0.004636 0.004636 0.002286 +In 1.47009 1.47009 4.40615 0.00191 0.00191 -0.03585 +In 1.47009 4.40615 1.47009 0.00191 -0.03585 0.00191 +In 4.40615 1.47009 1.47009 -0.03585 0.00191 0.00191 +In 4.39194 4.39194 4.39194 -0.004624 -0.004624 -0.004624 +P 0.04345 0.04345 8.7856 0.001954 0.001954 -0.003546 +P 0.04345 8.7856 0.04345 0.001954 -0.003546 0.001954 +P 8.7856 0.04345 0.04345 -0.003546 0.001954 0.001954 +P 0.03255 8.78378 5.82511 -0.007331 0.001136 0.001915 +P 0.03255 5.82511 8.78378 -0.007331 0.001915 0.001136 +P 8.78378 0.03255 5.82511 0.001136 -0.007331 0.001915 +P 8.78378 5.82511 0.03255 0.001136 0.001915 -0.007331 +P 5.82511 0.03255 8.78378 0.001915 -0.007331 0.001136 +P 5.82511 8.78378 0.03255 0.001915 0.001136 -0.007331 +P 8.7707 5.8168 5.8168 0.003332 0.001947 0.001947 +P 5.8168 8.7707 5.8168 0.001947 0.003332 0.001947 +P 5.8168 5.8168 8.7707 0.001947 0.001947 0.003332 +P 2.92995 8.78363 8.78363 0.003162 -0.006493 -0.006493 +P 8.78363 2.92995 8.78363 -0.006493 0.003162 -0.006493 +P 8.78363 8.78363 2.92995 -0.006493 -0.006493 0.003162 +P 2.93789 0.01035 0.01035 0.009175 -0.012831 -0.012831 +P 0.01035 2.93789 0.01035 -0.012831 0.009175 -0.012831 +P 0.01035 0.01035 2.93789 -0.012831 -0.012831 0.009175 +P 2.9291 -0.00195 5.85884 -0.008253 0.010635 -0.00973 +P -0.00195 2.9291 5.85884 0.010635 -0.008253 -0.00973 +P 2.9291 5.85884 -0.00195 -0.008253 -0.00973 0.010635 +P -0.00195 5.85884 2.9291 0.010635 -0.00973 -0.008253 +P 5.85884 2.9291 -0.00195 -0.00973 -0.008253 0.010635 +P 5.85884 -0.00195 2.9291 -0.00973 0.010635 -0.008253 +P 2.91628 5.84867 5.84867 0.034549 0.003068 0.003068 +P 5.84867 2.91628 5.84867 0.003068 0.034549 0.003068 +P 5.84867 5.84867 2.91628 0.003068 0.003068 0.034549 +P 2.92774 2.92774 8.78824 0.006225 0.006225 -0.031978 +P 2.92774 8.78824 2.92774 0.006225 -0.031978 0.006225 +P 8.78824 2.92774 2.92774 -0.031978 0.006225 0.006225 +P 2.92864 2.92864 2.92864 0.003324 0.003324 0.003324 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34824321 stress="-1.90055 0.15004 0.15004 0.15004 -1.90055 0.15004 0.15004 0.15004 -1.90055" pbc="T T T" +In 8.79559 8.79559 8.79559 -0.011888 -0.011888 -0.011888 +In 10.34967 10.34967 10.34967 -0.004817 -0.004817 -0.004817 +In 10.3288 7.224 7.224 0.004833 -0.001865 -0.001865 +In 7.224 10.3288 7.224 -0.001865 0.004833 -0.001865 +In 7.224 7.224 10.3288 -0.001865 -0.001865 0.004833 +In 1.46482 10.24305 7.32336 0.001796 0.004153 0.000659 +In 1.46482 7.32336 10.24305 0.001796 0.000659 0.004153 +In 10.24305 1.46482 7.32336 0.004153 0.001796 0.000659 +In 10.24305 7.32336 1.46482 0.004153 0.000659 0.001796 +In 7.32336 1.46482 10.24305 0.000659 0.001796 0.004153 +In 7.32336 10.24305 1.46482 0.000659 0.004153 0.001796 +In 10.24696 10.24696 4.39087 -0.006376 -0.006376 0.000464 +In 10.24696 4.39087 10.24696 -0.006376 0.000464 -0.006376 +In 4.39087 10.24696 10.24696 0.000464 -0.006376 -0.006376 +In 7.31383 7.31383 4.38088 0.009848 0.009848 0.013419 +In 7.31383 4.38088 7.31383 0.009848 0.013419 0.009848 +In 4.38088 7.31383 7.31383 0.013419 0.009848 0.009848 +In 1.48592 1.48592 10.26439 0.006795 0.006795 -0.014682 +In 1.48592 10.26439 1.48592 0.006795 -0.014682 0.006795 +In 10.26439 1.48592 1.48592 -0.014682 0.006795 0.006795 +In 1.47985 7.31549 4.37137 -0.000355 -0.008135 0.008359 +In 1.47985 4.37137 7.31549 -0.000355 0.008359 -0.008135 +In 7.31549 1.47985 4.37137 -0.008135 -0.000355 0.008359 +In 4.37137 1.47985 7.31549 0.008359 -0.000355 -0.008135 +In 7.31549 4.37137 1.47985 -0.008135 0.008359 -0.000355 +In 4.37137 7.31549 1.47985 0.008359 -0.008135 -0.000355 +In 10.25236 4.3762 4.3762 0.005045 -0.003756 -0.003756 +In 4.3762 10.25236 4.3762 -0.003756 0.005045 -0.003756 +In 4.3762 4.3762 10.25236 -0.003756 -0.003756 0.005045 +In 1.46997 1.46997 4.40166 -0.000611 -0.000611 -0.012724 +In 1.46997 4.40166 1.46997 -0.000611 -0.012724 -0.000611 +In 4.40166 1.46997 1.46997 -0.012724 -0.000611 -0.000611 +In 4.39144 4.39144 4.39144 0.003453 0.003453 0.003453 +P 0.04241 0.04241 8.78454 -0.000855 -0.000855 0.00092 +P 0.04241 8.78454 0.04241 -0.000855 0.00092 -0.000855 +P 8.78454 0.04241 0.04241 0.00092 -0.000855 -0.000855 +P 0.0328 8.78383 5.82441 0.000748 0.000289 -0.002962 +P 0.0328 5.82441 8.78383 0.000748 -0.002962 0.000289 +P 8.78383 0.0328 5.82441 0.000289 0.000748 -0.002962 +P 8.78383 5.82441 0.0328 0.000289 -0.002962 0.000748 +P 5.82441 0.0328 8.78383 -0.002962 0.000748 0.000289 +P 5.82441 8.78383 0.0328 -0.002962 0.000289 0.000748 +P 8.77204 5.81891 5.81891 0.005748 -0.001991 -0.001991 +P 5.81891 8.77204 5.81891 -0.001991 0.005748 -0.001991 +P 5.81891 5.81891 8.77204 -0.001991 -0.001991 0.005748 +P 2.93055 8.78255 8.78255 -0.001635 0.002619 0.002619 +P 8.78255 2.93055 8.78255 0.002619 -0.001635 0.002619 +P 8.78255 8.78255 2.93055 0.002619 0.002619 -0.001635 +P 2.93785 0.00946 0.00946 -0.010984 -0.012381 -0.012381 +P 0.00946 2.93785 0.00946 -0.012381 -0.010984 -0.012381 +P 0.00946 0.00946 2.93785 -0.012381 -0.012381 -0.010984 +P 2.92811 -0.00048 5.85721 -0.001317 0.004301 -0.000889 +P -0.00048 2.92811 5.85721 0.004301 -0.001317 -0.000889 +P 2.92811 5.85721 -0.00048 -0.001317 -0.000889 0.004301 +P -0.00048 5.85721 2.92811 0.004301 -0.000889 -0.001317 +P 5.85721 2.92811 -0.00048 -0.000889 -0.001317 0.004301 +P 5.85721 -0.00048 2.92811 -0.000889 0.004301 -0.001317 +P 2.92057 5.84937 5.84937 0.01146 0.003358 0.003358 +P 5.84937 2.92057 5.84937 0.003358 0.01146 0.003358 +P 5.84937 5.84937 2.92057 0.003358 0.003358 0.01146 +P 2.92791 2.92791 8.78616 0.007384 0.007384 -0.003832 +P 2.92791 8.78616 2.92791 0.007384 -0.003832 0.007384 +P 8.78616 2.92791 2.92791 -0.003832 0.007384 0.007384 +P 2.92936 2.92936 2.92936 -0.002407 -0.002407 -0.002407 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34844922 stress="-1.90051 0.1294 0.1294 0.1294 -1.90051 0.1294 0.1294 0.1294 -1.90051" pbc="T T T" +In 8.79461 8.79461 8.79461 -0.013166 -0.013166 -0.013166 +In 10.34867 10.34867 10.34867 -0.00177 -0.00177 -0.00177 +In 10.33074 7.2244 7.2244 -0.000965 -0.000843 -0.000843 +In 7.2244 10.33074 7.2244 -0.000843 -0.000965 -0.000843 +In 7.2244 7.2244 10.33074 -0.000843 -0.000843 -0.000965 +In 1.46472 10.24279 7.32336 0.006484 0.007767 -0.004865 +In 1.46472 7.32336 10.24279 0.006484 -0.004865 0.007767 +In 10.24279 1.46472 7.32336 0.007767 0.006484 -0.004865 +In 10.24279 7.32336 1.46472 0.007767 -0.004865 0.006484 +In 7.32336 1.46472 10.24279 -0.004865 0.006484 0.007767 +In 7.32336 10.24279 1.46472 -0.004865 0.007767 0.006484 +In 10.24694 10.24694 4.39064 -0.009958 -0.009958 0.002091 +In 10.24694 4.39064 10.24694 -0.009958 0.002091 -0.009958 +In 4.39064 10.24694 10.24694 0.002091 -0.009958 -0.009958 +In 7.31432 7.31432 4.38227 0.008786 0.008786 0.014678 +In 7.31432 4.38227 7.31432 0.008786 0.014678 0.008786 +In 4.38227 7.31432 7.31432 0.014678 0.008786 0.008786 +In 1.48524 1.48524 10.26337 0.011622 0.011622 -0.013185 +In 1.48524 10.26337 1.48524 0.011622 -0.013185 0.011622 +In 10.26337 1.48524 1.48524 -0.013185 0.011622 0.011622 +In 1.48094 7.31514 4.37156 -0.006923 -0.014433 0.009582 +In 1.48094 4.37156 7.31514 -0.006923 0.009582 -0.014433 +In 7.31514 1.48094 4.37156 -0.014433 -0.006923 0.009582 +In 4.37156 1.48094 7.31514 0.009582 -0.006923 -0.014433 +In 7.31514 4.37156 1.48094 -0.014433 0.009582 -0.006923 +In 4.37156 7.31514 1.48094 0.009582 -0.014433 -0.006923 +In 10.25201 4.37686 4.37686 0.006736 -0.008662 -0.008662 +In 4.37686 10.25201 4.37686 -0.008662 0.006736 -0.008662 +In 4.37686 4.37686 10.25201 -0.008662 -0.008662 0.006736 +In 1.46991 1.46991 4.39916 -0.002012 -0.002012 0.00091 +In 1.46991 4.39916 1.46991 -0.002012 0.00091 -0.002012 +In 4.39916 1.46991 1.46991 0.00091 -0.002012 -0.002012 +In 4.39116 4.39116 4.39116 0.008099 0.008099 0.008099 +P 0.04183 0.04183 8.78395 -0.002437 -0.002437 0.003401 +P 0.04183 8.78395 0.04183 -0.002437 0.003401 -0.002437 +P 8.78395 0.04183 0.04183 0.003401 -0.002437 -0.002437 +P 0.03293 8.78386 5.82403 0.005254 -0.000158 -0.005761 +P 0.03293 5.82403 8.78386 0.005254 -0.005761 -0.000158 +P 8.78386 0.03293 5.82403 -0.000158 0.005254 -0.005761 +P 8.78386 5.82403 0.03293 -0.000158 -0.005761 0.005254 +P 5.82403 0.03293 8.78386 -0.005761 0.005254 -0.000158 +P 5.82403 8.78386 0.03293 -0.005761 -0.000158 0.005254 +P 8.77279 5.82009 5.82009 0.007174 -0.004161 -0.004161 +P 5.82009 8.77279 5.82009 -0.004161 0.007174 -0.004161 +P 5.82009 5.82009 8.77279 -0.004161 -0.004161 0.007174 +P 2.93088 8.78194 8.78194 -0.004354 0.00772 0.00772 +P 8.78194 2.93088 8.78194 0.00772 -0.004354 0.00772 +P 8.78194 8.78194 2.93088 0.00772 0.00772 -0.004354 +P 2.93783 0.00897 0.00897 -0.022269 -0.012146 -0.012146 +P 0.00897 2.93783 0.00897 -0.012146 -0.022269 -0.012146 +P 0.00897 0.00897 2.93783 -0.012146 -0.012146 -0.022269 +P 2.92755 0.00034 5.8563 0.002549 0.000776 0.004046 +P 0.00034 2.92755 5.8563 0.000776 0.002549 0.004046 +P 2.92755 5.8563 0.00034 0.002549 0.004046 0.000776 +P 0.00034 5.8563 2.92755 0.000776 0.004046 0.002549 +P 5.8563 2.92755 0.00034 0.004046 0.002549 0.000776 +P 5.8563 0.00034 2.92755 0.004046 0.000776 0.002549 +P 2.92296 5.84977 5.84977 -0.001392 0.003564 0.003564 +P 5.84977 2.92296 5.84977 0.003564 -0.001392 0.003564 +P 5.84977 5.84977 2.92296 0.003564 0.003564 -0.001392 +P 2.928 2.928 8.78499 0.00799 0.00799 0.012015 +P 2.928 8.78499 2.928 0.00799 0.012015 0.00799 +P 8.78499 2.928 2.928 0.012015 0.00799 0.00799 +P 2.92976 2.92976 2.92976 -0.005569 -0.005569 -0.005569 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34939061 stress="-1.90761 0.08114 0.08114 0.08114 -1.90761 0.08114 0.08114 0.08114 -1.90761" pbc="T T T" +In 8.79177 8.79177 8.79177 -0.007166 -0.007166 -0.007166 +In 10.34714 10.34714 10.34714 -0.003725 -0.003725 -0.003725 +In 10.33315 7.22483 7.22483 0.003021 0.001569 0.001569 +In 7.22483 10.33315 7.22483 0.001569 0.003021 0.001569 +In 7.22483 7.22483 10.33315 0.001569 0.001569 0.003021 +In 1.46536 10.24338 7.32278 0.002261 0.005364 -0.005648 +In 1.46536 7.32278 10.24338 0.002261 -0.005648 0.005364 +In 10.24338 1.46536 7.32278 0.005364 0.002261 -0.005648 +In 10.24338 7.32278 1.46536 0.005364 -0.005648 0.002261 +In 7.32278 1.46536 10.24338 -0.005648 0.002261 0.005364 +In 7.32278 10.24338 1.46536 -0.005648 0.005364 0.002261 +In 10.24572 10.24572 4.3906 -0.001075 -0.001075 0.001532 +In 10.24572 4.3906 10.24572 -0.001075 0.001532 -0.001075 +In 4.3906 10.24572 10.24572 0.001532 -0.001075 -0.001075 +In 7.316 7.316 4.38583 0.00645 0.00645 0.001406 +In 7.316 4.38583 7.316 0.00645 0.001406 0.00645 +In 4.38583 7.316 7.316 0.001406 0.00645 0.00645 +In 1.48573 1.48573 10.26046 0.004737 0.004737 -0.005785 +In 1.48573 10.26046 1.48573 0.004737 -0.005785 0.004737 +In 10.26046 1.48573 1.48573 -0.005785 0.004737 0.004737 +In 1.48154 7.31297 4.37295 -0.000292 -0.003608 -0.000649 +In 1.48154 4.37295 7.31297 -0.000292 -0.000649 -0.003608 +In 7.31297 1.48154 4.37295 -0.003608 -0.000292 -0.000649 +In 4.37295 1.48154 7.31297 -0.000649 -0.000292 -0.003608 +In 7.31297 4.37295 1.48154 -0.003608 -0.000649 -0.000292 +In 4.37295 7.31297 1.48154 -0.000649 -0.003608 -0.000292 +In 10.25237 4.37668 4.37668 0.010845 -0.004483 -0.004483 +In 4.37668 10.25237 4.37668 -0.004483 0.010845 -0.004483 +In 4.37668 4.37668 10.25237 -0.004483 -0.004483 0.010845 +In 1.46958 1.46958 4.396 -0.014901 -0.014901 0.005268 +In 1.46958 4.396 1.46958 -0.014901 0.005268 -0.014901 +In 4.396 1.46958 1.46958 0.005268 -0.014901 -0.014901 +In 4.39175 4.39175 4.39175 0.002492 0.002492 0.002492 +P 0.04078 0.04078 8.78358 -0.00087 -0.00087 -0.001778 +P 0.04078 8.78358 0.04078 -0.00087 -0.001778 -0.00087 +P 8.78358 0.04078 0.04078 -0.001778 -0.00087 -0.00087 +P 0.03374 8.78387 5.82284 0.007077 0.000916 -6.6e-5 +P 0.03374 5.82284 8.78387 0.007077 -6.6e-5 0.000916 +P 8.78387 0.03374 5.82284 0.000916 0.007077 -6.6e-5 +P 8.78387 5.82284 0.03374 0.000916 -6.6e-5 0.007077 +P 5.82284 0.03374 8.78387 -6.6e-5 0.007077 0.000916 +P 5.82284 8.78387 0.03374 -6.6e-5 0.000916 0.007077 +P 8.77462 5.82113 5.82113 0.010697 -0.007556 -0.007556 +P 5.82113 8.77462 5.82113 -0.007556 0.010697 -0.007556 +P 5.82113 5.82113 8.77462 -0.007556 -0.007556 0.010697 +P 2.9308 8.78207 8.78207 -0.007015 0.000417 0.000417 +P 8.78207 2.9308 8.78207 0.000417 -0.007015 0.000417 +P 8.78207 8.78207 2.9308 0.000417 0.000417 -0.007015 +P 2.93515 0.00687 0.00687 -0.008862 -0.003043 -0.003043 +P 0.00687 2.93515 0.00687 -0.003043 -0.008862 -0.003043 +P 0.00687 0.00687 2.93515 -0.003043 -0.003043 -0.008862 +P 2.92713 0.0015 5.8556 0.005059 -0.000412 0.000488 +P 0.0015 2.92713 5.8556 -0.000412 0.005059 0.000488 +P 2.92713 5.8556 0.0015 0.005059 0.000488 -0.000412 +P 0.0015 5.8556 2.92713 -0.000412 0.000488 0.005059 +P 5.8556 2.92713 0.0015 0.000488 0.005059 -0.000412 +P 5.8556 0.0015 2.92713 0.000488 -0.000412 0.005059 +P 2.92591 5.85071 5.85071 -0.003389 0.007757 0.007757 +P 5.85071 2.92591 5.85071 0.007757 -0.003389 0.007757 +P 5.85071 5.85071 2.92591 0.007757 0.007757 -0.003389 +P 2.92907 2.92907 8.78491 0.004506 0.004506 -0.007169 +P 2.92907 8.78491 2.92907 0.004506 -0.007169 0.004506 +P 8.78491 2.92907 2.92907 -0.007169 0.004506 0.004506 +P 2.92962 2.92962 2.92962 0.001631 0.001631 0.001631 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34953521 stress="-1.90146 0.05497 0.05497 0.05497 -1.90146 0.05497 0.05497 0.05497 -1.90146" pbc="T T T" +In 8.79018 8.79018 8.79018 -0.003341 -0.003341 -0.003341 +In 10.34629 10.34629 10.34629 -0.004511 -0.004511 -0.004511 +In 10.33451 7.22506 7.22506 0.004688 0.002816 0.002816 +In 7.22506 10.33451 7.22506 0.002816 0.004688 0.002816 +In 7.22506 7.22506 10.33451 0.002816 0.002816 0.004688 +In 1.46572 10.24371 7.32245 -6.0e-5 0.004077 -0.006037 +In 1.46572 7.32245 10.24371 -6.0e-5 -0.006037 0.004077 +In 10.24371 1.46572 7.32245 0.004077 -6.0e-5 -0.006037 +In 10.24371 7.32245 1.46572 0.004077 -0.006037 -6.0e-5 +In 7.32245 1.46572 10.24371 -0.006037 -6.0e-5 0.004077 +In 7.32245 10.24371 1.46572 -0.006037 0.004077 -6.0e-5 +In 10.24504 10.24504 4.39057 0.003917 0.003917 0.001269 +In 10.24504 4.39057 10.24504 0.003917 0.001269 0.003917 +In 4.39057 10.24504 10.24504 0.001269 0.003917 0.003917 +In 7.31694 7.31694 4.38783 0.004994 0.004994 -0.006342 +In 7.31694 4.38783 7.31694 0.004994 -0.006342 0.004994 +In 4.38783 7.31694 7.31694 -0.006342 0.004994 0.004994 +In 1.48601 1.48601 10.25883 0.001024 0.001024 -0.001376 +In 1.48601 10.25883 1.48601 0.001024 -0.001376 0.001024 +In 10.25883 1.48601 1.48601 -0.001376 0.001024 0.001024 +In 1.48187 7.31175 4.37374 0.003079 0.002681 -0.006554 +In 1.48187 4.37374 7.31175 0.003079 -0.006554 0.002681 +In 7.31175 1.48187 4.37374 0.002681 0.003079 -0.006554 +In 4.37374 1.48187 7.31175 -0.006554 0.003079 0.002681 +In 7.31175 4.37374 1.48187 0.002681 -0.006554 0.003079 +In 4.37374 7.31175 1.48187 -0.006554 0.002681 0.003079 +In 10.25256 4.37658 4.37658 0.013196 -0.002253 -0.002253 +In 4.37658 10.25256 4.37658 -0.002253 0.013196 -0.002253 +In 4.37658 4.37658 10.25256 -0.002253 -0.002253 0.013196 +In 1.4694 1.4694 4.39423 -0.022057 -0.022057 0.008243 +In 1.4694 4.39423 1.4694 -0.022057 0.008243 -0.022057 +In 4.39423 1.4694 1.4694 0.008243 -0.022057 -0.022057 +In 4.39209 4.39209 4.39209 -0.000703 -0.000703 -0.000703 +P 0.0402 0.0402 8.78337 4.8e-5 4.8e-5 -0.004701 +P 0.0402 8.78337 0.0402 4.8e-5 -0.004701 4.8e-5 +P 8.78337 0.0402 0.0402 -0.004701 4.8e-5 4.8e-5 +P 0.03419 8.78388 5.82217 0.008079 0.001476 0.003131 +P 0.03419 5.82217 8.78388 0.008079 0.003131 0.001476 +P 8.78388 0.03419 5.82217 0.001476 0.008079 0.003131 +P 8.78388 5.82217 0.03419 0.001476 0.003131 0.008079 +P 5.82217 0.03419 8.78388 0.003131 0.008079 0.001476 +P 5.82217 8.78388 0.03419 0.003131 0.001476 0.008079 +P 8.77565 5.82171 5.82171 0.012617 -0.009443 -0.009443 +P 5.82171 8.77565 5.82171 -0.009443 0.012617 -0.009443 +P 5.82171 5.82171 8.77565 -0.009443 -0.009443 0.012617 +P 2.93075 8.78214 8.78214 -0.008438 -0.00367 -0.00367 +P 8.78214 2.93075 8.78214 -0.00367 -0.008438 -0.00367 +P 8.78214 8.78214 2.93075 -0.00367 -0.00367 -0.008438 +P 2.93365 0.0057 0.0057 -0.001342 0.002063 0.002063 +P 0.0057 2.93365 0.0057 0.002063 -0.001342 0.002063 +P 0.0057 0.0057 2.93365 0.002063 0.002063 -0.001342 +P 2.9269 0.00215 5.8552 0.006488 -0.001099 -0.001496 +P 0.00215 2.9269 5.8552 -0.001099 0.006488 -0.001496 +P 2.9269 5.8552 0.00215 0.006488 -0.001496 -0.001099 +P 0.00215 5.8552 2.9269 -0.001099 -0.001496 0.006488 +P 5.8552 2.9269 0.00215 -0.001496 0.006488 -0.001099 +P 5.8552 0.00215 2.9269 -0.001496 -0.001099 0.006488 +P 2.92757 5.85124 5.85124 -0.004628 0.010046 0.010046 +P 5.85124 2.92757 5.85124 0.010046 -0.004628 0.010046 +P 5.85124 5.85124 2.92757 0.010046 0.010046 -0.004628 +P 2.92967 2.92967 8.78486 0.002531 0.002531 -0.017824 +P 2.92967 8.78486 2.92967 0.002531 -0.017824 0.002531 +P 8.78486 2.92967 2.92967 -0.017824 0.002531 0.002531 +P 2.92954 2.92954 2.92954 0.005632 0.005632 0.005632 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35019634 stress="-1.90017 0.04376 0.04376 0.04376 -1.90017 0.04376 0.04376 0.04376 -1.90017" pbc="T T T" +In 8.7875 8.7875 8.7875 0.000499 0.000499 0.000499 +In 10.34449 10.34449 10.34449 -0.002987 -0.002987 -0.002987 +In 10.33703 7.22577 7.22577 0.004861 -0.001256 -0.001256 +In 7.22577 10.33703 7.22577 -0.001256 0.004861 -0.001256 +In 7.22577 7.22577 10.33703 -0.001256 -0.001256 0.004861 +In 1.46621 10.24471 7.3212 0.002623 0.000215 -0.000991 +In 1.46621 7.3212 10.24471 0.002623 -0.000991 0.000215 +In 10.24471 1.46621 7.3212 0.000215 0.002623 -0.000991 +In 10.24471 7.3212 1.46621 0.000215 -0.000991 0.002623 +In 7.3212 1.46621 10.24471 -0.000991 0.002623 0.000215 +In 7.3212 10.24471 1.46621 -0.000991 0.000215 0.002623 +In 10.2446 10.2446 4.3907 0.001042 0.001042 -0.000379 +In 10.2446 4.3907 10.2446 0.001042 -0.000379 0.001042 +In 4.3907 10.2446 10.2446 -0.000379 0.001042 0.001042 +In 7.31892 7.31892 4.38979 0.001588 0.001588 -0.002755 +In 7.31892 4.38979 7.31892 0.001588 -0.002755 0.001588 +In 4.38979 7.31892 7.31892 -0.002755 0.001588 0.001588 +In 1.48654 1.48654 10.25636 -0.001039 -0.001039 -0.004454 +In 1.48654 10.25636 1.48654 -0.001039 -0.004454 -0.001039 +In 10.25636 1.48654 1.48654 -0.004454 -0.001039 -0.001039 +In 1.48275 7.3104 4.37396 0.002574 0.003193 -0.000257 +In 1.48275 4.37396 7.3104 0.002574 -0.000257 0.003193 +In 7.3104 1.48275 4.37396 0.003193 0.002574 -0.000257 +In 4.37396 1.48275 7.3104 -0.000257 0.002574 0.003193 +In 7.3104 4.37396 1.48275 0.003193 -0.000257 0.002574 +In 4.37396 7.3104 1.48275 -0.000257 0.003193 0.002574 +In 10.25459 4.37614 4.37614 0.001148 -0.005528 -0.005528 +In 4.37614 10.25459 4.37614 -0.005528 0.001148 -0.005528 +In 4.37614 4.37614 10.25459 -0.005528 -0.005528 0.001148 +In 1.46622 1.46622 4.39283 0.000173 0.000173 0.001664 +In 1.46622 4.39283 1.46622 0.000173 0.001664 0.000173 +In 4.39283 1.46622 1.46622 0.001664 0.000173 0.000173 +In 4.39247 4.39247 4.39247 0.003134 0.003134 0.003134 +P 0.03938 0.03938 8.78246 0.001425 0.001425 -0.002878 +P 0.03938 8.78246 0.03938 0.001425 -0.002878 0.001425 +P 8.78246 0.03938 0.03938 -0.002878 0.001425 0.001425 +P 0.03589 8.78409 5.82165 0.001551 0.00175 -0.001726 +P 0.03589 5.82165 8.78409 0.001551 -0.001726 0.00175 +P 8.78409 0.03589 5.82165 0.00175 0.001551 -0.001726 +P 8.78409 5.82165 0.03589 0.00175 -0.001726 0.001551 +P 5.82165 0.03589 8.78409 -0.001726 0.001551 0.00175 +P 5.82165 8.78409 0.03589 -0.001726 0.00175 0.001551 +P 8.77876 5.82128 5.82128 0.002748 7.0e-6 7.0e-6 +P 5.82128 8.77876 5.82128 7.0e-6 0.002748 7.0e-6 +P 5.82128 5.82128 8.77876 7.0e-6 7.0e-6 0.002748 +P 2.92957 8.78176 8.78176 -0.005028 0.004002 0.004002 +P 8.78176 2.92957 8.78176 0.004002 -0.005028 0.004002 +P 8.78176 8.78176 2.92957 0.004002 0.004002 -0.005028 +P 2.93137 0.00433 0.00433 0.001876 -0.000822 -0.000822 +P 0.00433 2.93137 0.00433 -0.000822 0.001876 -0.000822 +P 0.00433 0.00433 2.93137 -0.000822 -0.000822 0.001876 +P 2.92743 0.00292 5.85445 -0.00189 0.00165 0.000241 +P 0.00292 2.92743 5.85445 0.00165 -0.00189 0.000241 +P 2.92743 5.85445 0.00292 -0.00189 0.000241 0.00165 +P 0.00292 5.85445 2.92743 0.00165 0.000241 -0.00189 +P 5.85445 2.92743 0.00292 0.000241 -0.00189 0.00165 +P 5.85445 0.00292 2.92743 0.000241 0.00165 -0.00189 +P 2.92929 5.85331 5.85331 -0.001587 0.000724 0.000724 +P 5.85331 2.92929 5.85331 0.000724 -0.001587 0.000724 +P 5.85331 5.85331 2.92929 0.000724 0.000724 -0.001587 +P 2.93085 2.93085 8.78243 -0.002497 -0.002497 0.000297 +P 2.93085 8.78243 2.93085 -0.002497 0.000297 -0.002497 +P 8.78243 2.93085 2.93085 0.000297 -0.002497 -0.002497 +P 2.93018 2.93018 2.93018 -0.009667 -0.009667 -0.009667 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35020275 stress="-1.8992 0.04249 0.04249 0.04249 -1.8992 0.04249 0.04249 0.04249 -1.8992" pbc="T T T" +In 8.78724 8.78724 8.78724 0.000762 0.000762 0.000762 +In 10.34432 10.34432 10.34432 -0.002947 -0.002947 -0.002947 +In 10.33728 7.22584 7.22584 0.005003 -0.001632 -0.001632 +In 7.22584 10.33728 7.22584 -0.001632 0.005003 -0.001632 +In 7.22584 7.22584 10.33728 -0.001632 -0.001632 0.005003 +In 1.46626 10.24481 7.32107 0.002915 -9.4e-5 -0.000584 +In 1.46626 7.32107 10.24481 0.002915 -0.000584 -9.4e-5 +In 10.24481 1.46626 7.32107 -9.4e-5 0.002915 -0.000584 +In 10.24481 7.32107 1.46626 -9.4e-5 -0.000584 0.002915 +In 7.32107 1.46626 10.24481 -0.000584 0.002915 -9.4e-5 +In 7.32107 10.24481 1.46626 -0.000584 -9.4e-5 0.002915 +In 10.24456 10.24456 4.39071 0.000743 0.000743 -0.000542 +In 10.24456 4.39071 10.24456 0.000743 -0.000542 0.000743 +In 4.39071 10.24456 10.24456 -0.000542 0.000743 0.000743 +In 7.31912 7.31912 4.38999 0.001359 0.001359 -0.002318 +In 7.31912 4.38999 7.31912 0.001359 -0.002318 0.001359 +In 4.38999 7.31912 7.31912 -0.002318 0.001359 0.001359 +In 1.48659 1.48659 10.25612 -0.001222 -0.001222 -0.004867 +In 1.48659 10.25612 1.48659 -0.001222 -0.004867 -0.001222 +In 10.25612 1.48659 1.48659 -0.004867 -0.001222 -0.001222 +In 1.48283 7.31027 4.37399 0.002585 0.003164 0.000377 +In 1.48283 4.37399 7.31027 0.002585 0.000377 0.003164 +In 7.31027 1.48283 4.37399 0.003164 0.002585 0.000377 +In 4.37399 1.48283 7.31027 0.000377 0.002585 0.003164 +In 7.31027 4.37399 1.48283 0.003164 0.000377 0.002585 +In 4.37399 7.31027 1.48283 0.000377 0.003164 0.002585 +In 10.25479 4.3761 4.3761 8.3e-5 -0.00587 -0.00587 +In 4.3761 10.25479 4.3761 -0.00587 8.3e-5 -0.00587 +In 4.3761 4.3761 10.25479 -0.00587 -0.00587 8.3e-5 +In 1.46591 1.46591 4.39269 0.00222 0.00222 0.00098 +In 1.46591 4.39269 1.46591 0.00222 0.00098 0.00222 +In 4.39269 1.46591 1.46591 0.00098 0.00222 0.00222 +In 4.3925 4.3925 4.3925 0.003552 0.003552 0.003552 +P 0.0393 0.0393 8.78237 0.001564 0.001564 -0.002709 +P 0.0393 8.78237 0.0393 0.001564 -0.002709 0.001564 +P 8.78237 0.0393 0.0393 -0.002709 0.001564 0.001564 +P 0.03606 8.78411 5.8216 0.000913 0.001783 -0.002204 +P 0.03606 5.8216 8.78411 0.000913 -0.002204 0.001783 +P 8.78411 0.03606 5.8216 0.001783 0.000913 -0.002204 +P 8.78411 5.8216 0.03606 0.001783 -0.002204 0.000913 +P 5.8216 0.03606 8.78411 -0.002204 0.000913 0.001783 +P 5.8216 8.78411 0.03606 -0.002204 0.001783 0.000913 +P 8.77907 5.82124 5.82124 0.001787 0.000949 0.000949 +P 5.82124 8.77907 5.82124 0.000949 0.001787 0.000949 +P 5.82124 5.82124 8.77907 0.000949 0.000949 0.001787 +P 2.92945 8.78172 8.78172 -0.004693 0.004757 0.004757 +P 8.78172 2.92945 8.78172 0.004757 -0.004693 0.004757 +P 8.78172 8.78172 2.92945 0.004757 0.004757 -0.004693 +P 2.93114 0.00419 0.00419 0.002176 -0.001122 -0.001122 +P 0.00419 2.93114 0.00419 -0.001122 0.002176 -0.001122 +P 0.00419 0.00419 2.93114 -0.001122 -0.001122 0.002176 +P 2.92748 0.003 5.85438 -0.00272 0.001933 0.000402 +P 0.003 2.92748 5.85438 0.001933 -0.00272 0.000402 +P 2.92748 5.85438 0.003 -0.00272 0.000402 0.001933 +P 0.003 5.85438 2.92748 0.001933 0.000402 -0.00272 +P 5.85438 2.92748 0.003 0.000402 -0.00272 0.001933 +P 5.85438 0.003 2.92748 0.000402 0.001933 -0.00272 +P 2.92945 5.85351 5.85351 -0.001264 -0.000181 -0.000181 +P 5.85351 2.92945 5.85351 -0.000181 -0.001264 -0.000181 +P 5.85351 5.85351 2.92945 -0.000181 -0.000181 -0.001264 +P 2.93096 2.93096 8.78219 -0.002987 -0.002987 0.002074 +P 2.93096 8.78219 2.93096 -0.002987 0.002074 -0.002987 +P 8.78219 2.93096 2.93096 0.002074 -0.002987 -0.002987 +P 2.93024 2.93024 2.93024 -0.011174 -0.011174 -0.011174 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027728 stress="-1.89949 0.0274 0.0274 0.0274 -1.89949 0.0274 0.0274 0.0274 -1.89949" pbc="T T T" +In 8.78678 8.78678 8.78678 -0.002386 -0.002386 -0.002386 +In 10.34354 10.34354 10.34354 0.002305 0.002305 0.002305 +In 10.33848 7.22576 7.22576 0.002266 -0.00055 -0.00055 +In 7.22576 10.33848 7.22576 -0.00055 0.002266 -0.00055 +In 7.22576 7.22576 10.33848 -0.00055 -0.00055 0.002266 +In 1.46676 10.245 7.32073 -0.001581 0.000939 0.000183 +In 1.46676 7.32073 10.245 -0.001581 0.000183 0.000939 +In 10.245 1.46676 7.32073 0.000939 -0.001581 0.000183 +In 10.245 7.32073 1.46676 0.000939 0.000183 -0.001581 +In 7.32073 1.46676 10.245 0.000183 -0.001581 0.000939 +In 7.32073 10.245 1.46676 0.000183 0.000939 -0.001581 +In 10.24457 10.24457 4.39067 0.000797 0.000797 -0.000642 +In 10.24457 4.39067 10.24457 0.000797 -0.000642 0.000797 +In 4.39067 10.24457 10.24457 -0.000642 0.000797 0.000797 +In 7.31972 7.31972 4.39009 0.002225 0.002225 -0.00071 +In 7.31972 4.39009 7.31972 0.002225 -0.00071 0.002225 +In 4.39009 7.31972 7.31972 -0.00071 0.002225 0.002225 +In 1.48653 1.48653 10.25495 -0.003783 -0.003783 0.004863 +In 1.48653 10.25495 1.48653 -0.003783 0.004863 -0.003783 +In 10.25495 1.48653 1.48653 0.004863 -0.003783 -0.003783 +In 1.48336 7.31041 4.37409 -0.001593 -0.000236 2.2e-5 +In 1.48336 4.37409 7.31041 -0.001593 2.2e-5 -0.000236 +In 7.31041 1.48336 4.37409 -0.000236 -0.001593 2.2e-5 +In 4.37409 1.48336 7.31041 2.2e-5 -0.001593 -0.000236 +In 7.31041 4.37409 1.48336 -0.000236 2.2e-5 -0.001593 +In 4.37409 7.31041 1.48336 2.2e-5 -0.000236 -0.001593 +In 10.25522 4.37522 4.37522 -0.000146 0.000143 0.000143 +In 4.37522 10.25522 4.37522 0.000143 -0.000146 0.000143 +In 4.37522 4.37522 10.25522 0.000143 0.000143 -0.000146 +In 1.46555 1.46555 4.39253 0.00068 0.00068 -0.001163 +In 1.46555 4.39253 1.46555 0.00068 -0.001163 0.00068 +In 4.39253 1.46555 1.46555 -0.001163 0.00068 0.00068 +In 4.39306 4.39306 4.39306 -0.007884 -0.007884 -0.007884 +P 0.03934 0.03934 8.78182 -0.002564 -0.002564 -0.001855 +P 0.03934 8.78182 0.03934 -0.002564 -0.001855 -0.002564 +P 8.78182 0.03934 0.03934 -0.001855 -0.002564 -0.002564 +P 0.03654 8.7844 5.82119 -1.3e-5 0.001071 -0.000376 +P 0.03654 5.82119 8.7844 -1.3e-5 -0.000376 0.001071 +P 8.7844 0.03654 5.82119 0.001071 -1.3e-5 -0.000376 +P 8.7844 5.82119 0.03654 0.001071 -0.000376 -1.3e-5 +P 5.82119 0.03654 8.7844 -0.000376 -1.3e-5 0.001071 +P 5.82119 8.7844 0.03654 -0.000376 0.001071 -1.3e-5 +P 8.77996 5.82128 5.82128 0.000622 -0.001429 -0.001429 +P 5.82128 8.77996 5.82128 -0.001429 0.000622 -0.001429 +P 5.82128 5.82128 8.77996 -0.001429 -0.001429 0.000622 +P 2.92857 8.78228 8.78228 0.002743 0.000716 0.000716 +P 8.78228 2.92857 8.78228 0.000716 0.002743 0.000716 +P 8.78228 8.78228 2.92857 0.000716 0.000716 0.002743 +P 2.93096 0.00375 0.00375 -0.001384 0.00097 0.00097 +P 0.00375 2.93096 0.00375 0.00097 -0.001384 0.00097 +P 0.00375 0.00375 2.93096 0.00097 0.00097 -0.001384 +P 2.92722 0.00342 5.85427 0.002248 0.002147 0.000658 +P 0.00342 2.92722 5.85427 0.002147 0.002248 0.000658 +P 2.92722 5.85427 0.00342 0.002248 0.000658 0.002147 +P 0.00342 5.85427 2.92722 0.002147 0.000658 0.002248 +P 5.85427 2.92722 0.00342 0.000658 0.002248 0.002147 +P 5.85427 0.00342 2.92722 0.000658 0.002147 0.002248 +P 2.92964 5.85392 5.85392 0.000456 -0.000824 -0.000824 +P 5.85392 2.92964 5.85392 -0.000824 0.000456 -0.000824 +P 5.85392 5.85392 2.92964 -0.000824 -0.000824 0.000456 +P 2.93081 2.93081 8.78197 -0.001602 -0.001602 0.001869 +P 2.93081 8.78197 2.93081 -0.001602 0.001869 -0.001602 +P 8.78197 2.93081 2.93081 0.001869 -0.001602 -0.001602 +P 2.92887 2.92887 2.92887 0.004549 0.004549 0.004549 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35028197 stress="-1.89932 0.02963 0.02963 0.02963 -1.89932 0.02963 0.02963 0.02963 -1.89932" pbc="T T T" +In 8.78686 8.78686 8.78686 -0.001953 -0.001953 -0.001953 +In 10.34368 10.34368 10.34368 0.001478 0.001478 0.001478 +In 10.33826 7.22578 7.22578 0.00268 -0.00071 -0.00071 +In 7.22578 10.33826 7.22578 -0.00071 0.00268 -0.00071 +In 7.22578 7.22578 10.33826 -0.00071 -0.00071 0.00268 +In 1.46667 10.24497 7.3208 -0.000776 0.000709 6.8e-5 +In 1.46667 7.3208 10.24497 -0.000776 6.8e-5 0.000709 +In 10.24497 1.46667 7.3208 0.000709 -0.000776 6.8e-5 +In 10.24497 7.3208 1.46667 0.000709 6.8e-5 -0.000776 +In 7.3208 1.46667 10.24497 6.8e-5 -0.000776 0.000709 +In 7.3208 10.24497 1.46667 6.8e-5 0.000709 -0.000776 +In 10.24457 10.24457 4.39068 0.000774 0.000774 -0.000623 +In 10.24457 4.39068 10.24457 0.000774 -0.000623 0.000774 +In 4.39068 10.24457 10.24457 -0.000623 0.000774 0.000774 +In 7.31961 7.31961 4.39007 0.00205 0.00205 -0.000992 +In 7.31961 4.39007 7.31961 0.00205 -0.000992 0.00205 +In 4.39007 7.31961 7.31961 -0.000992 0.00205 0.00205 +In 1.48654 1.48654 10.25516 -0.003335 -0.003335 0.003183 +In 1.48654 10.25516 1.48654 -0.003335 0.003183 -0.003335 +In 10.25516 1.48654 1.48654 0.003183 -0.003335 -0.003335 +In 1.48327 7.31039 4.37407 -0.000836 0.00037 6.0e-5 +In 1.48327 4.37407 7.31039 -0.000836 6.0e-5 0.00037 +In 7.31039 1.48327 4.37407 0.00037 -0.000836 6.0e-5 +In 4.37407 1.48327 7.31039 6.0e-5 -0.000836 0.00037 +In 7.31039 4.37407 1.48327 0.00037 6.0e-5 -0.000836 +In 4.37407 7.31039 1.48327 6.0e-5 0.00037 -0.000836 +In 10.25514 4.37537 4.37537 -0.000161 -0.000851 -0.000851 +In 4.37537 10.25514 4.37537 -0.000851 -0.000161 -0.000851 +In 4.37537 4.37537 10.25514 -0.000851 -0.000851 -0.000161 +In 1.46561 1.46561 4.39256 0.000976 0.000976 -0.000762 +In 1.46561 4.39256 1.46561 0.000976 -0.000762 0.000976 +In 4.39256 1.46561 1.46561 -0.000762 0.000976 0.000976 +In 4.39296 4.39296 4.39296 -0.005907 -0.005907 -0.005907 +P 0.03933 0.03933 8.78192 -0.001859 -0.001859 -0.002008 +P 0.03933 8.78192 0.03933 -0.001859 -0.002008 -0.001859 +P 8.78192 0.03933 0.03933 -0.002008 -0.001859 -0.001859 +P 0.03645 8.78435 5.82126 0.000157 0.001211 -0.000719 +P 0.03645 5.82126 8.78435 0.000157 -0.000719 0.001211 +P 8.78435 0.03645 5.82126 0.001211 0.000157 -0.000719 +P 8.78435 5.82126 0.03645 0.001211 -0.000719 0.000157 +P 5.82126 0.03645 8.78435 -0.000719 0.000157 0.001211 +P 5.82126 8.78435 0.03645 -0.000719 0.001211 0.000157 +P 8.7798 5.82127 5.82127 0.000823 -0.00102 -0.00102 +P 5.82127 8.7798 5.82127 -0.00102 0.000823 -0.00102 +P 5.82127 5.82127 8.7798 -0.00102 -0.00102 0.000823 +P 2.92873 8.78218 8.78218 0.001399 0.001439 0.001439 +P 8.78218 2.92873 8.78218 0.001439 0.001399 0.001439 +P 8.78218 8.78218 2.92873 0.001439 0.001439 0.001399 +P 2.93099 0.00383 0.00383 -0.000768 0.000605 0.000605 +P 0.00383 2.93099 0.00383 0.000605 -0.000768 0.000605 +P 0.00383 0.00383 2.93099 0.000605 0.000605 -0.000768 +P 2.92727 0.00334 5.85429 0.001373 0.002125 0.000627 +P 0.00334 2.92727 5.85429 0.002125 0.001373 0.000627 +P 2.92727 5.85429 0.00334 0.001373 0.000627 0.002125 +P 0.00334 5.85429 2.92727 0.002125 0.000627 0.001373 +P 5.85429 2.92727 0.00334 0.000627 0.001373 0.002125 +P 5.85429 0.00334 2.92727 0.000627 0.002125 0.001373 +P 2.92961 5.85384 5.85384 0.000153 -0.000701 -0.000701 +P 5.85384 2.92961 5.85384 -0.000701 0.000153 -0.000701 +P 5.85384 5.85384 2.92961 -0.000701 -0.000701 0.000153 +P 2.93083 2.93083 8.78201 -0.001848 -0.001848 0.001897 +P 2.93083 8.78201 2.93083 -0.001848 0.001897 -0.001848 +P 8.78201 2.93083 2.93083 0.001897 -0.001848 -0.001848 +P 2.92911 2.92911 2.92911 0.001786 0.001786 0.001786 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31755549 stress="-1.96353 1.46566 1.46566 1.46566 -1.96353 1.46566 1.46566 1.46566 -1.96353" pbc="T T T" +In 8.81363 8.81363 8.81363 -0.042474 -0.042474 -0.042474 +In 10.33671 10.33671 10.33671 0.132652 0.132652 0.132652 +In 10.26348 7.20868 7.20868 0.173895 -0.047969 -0.047969 +In 7.20868 10.26348 7.20868 -0.047969 0.173895 -0.047969 +In 7.20868 7.20868 10.26348 -0.047969 -0.047969 0.173895 +In 1.45392 10.25559 7.34057 0.003751 -0.031078 -0.030879 +In 1.45392 7.34057 10.25559 0.003751 -0.030879 -0.031078 +In 10.25559 1.45392 7.34057 -0.031078 0.003751 -0.030879 +In 10.25559 7.34057 1.45392 -0.031078 -0.030879 0.003751 +In 7.34057 1.45392 10.25559 -0.030879 0.003751 -0.031078 +In 7.34057 10.25559 1.45392 -0.030879 -0.031078 0.003751 +In 10.24526 10.24526 4.39336 0.013303 0.013303 0.017983 +In 10.24526 4.39336 10.24526 0.013303 0.017983 0.013303 +In 4.39336 10.24526 10.24526 0.017983 0.013303 0.013303 +In 7.31152 7.31152 4.37045 0.029232 0.029232 0.006712 +In 7.31152 4.37045 7.31152 0.029232 0.006712 0.029232 +In 4.37045 7.31152 7.31152 0.006712 0.029232 0.029232 +In 1.51219 1.51219 10.26347 -0.036972 -0.036972 0.040085 +In 1.51219 10.26347 1.51219 -0.036972 0.040085 -0.036972 +In 10.26347 1.51219 1.51219 0.040085 -0.036972 -0.036972 +In 1.47283 7.31638 4.38423 -0.053072 -0.000318 0.029495 +In 1.47283 4.38423 7.31638 -0.053072 0.029495 -0.000318 +In 7.31638 1.47283 4.38423 -0.000318 -0.053072 0.029495 +In 4.38423 1.47283 7.31638 0.029495 -0.053072 -0.000318 +In 7.31638 4.38423 1.47283 -0.000318 0.029495 -0.053072 +In 4.38423 7.31638 1.47283 0.029495 -0.000318 -0.053072 +In 10.26477 4.36321 4.36321 0.03406 0.053482 0.053482 +In 4.36321 10.26477 4.36321 0.053482 0.03406 0.053482 +In 4.36321 4.36321 10.26477 0.053482 0.053482 0.03406 +In 1.46799 1.46799 4.40151 0.028766 0.028766 0.019156 +In 1.46799 4.40151 1.46799 0.028766 0.019156 0.028766 +In 4.40151 1.46799 1.46799 0.019156 0.028766 0.028766 +In 4.38924 4.38924 4.38924 0.014662 0.014662 0.014662 +P 0.05869 0.05869 8.81744 -0.021643 -0.021643 -0.055882 +P 0.05869 8.81744 0.05869 -0.021643 -0.055882 -0.021643 +P 8.81744 0.05869 0.05869 -0.055882 -0.021643 -0.021643 +P 0.01319 8.78174 5.84854 0.020558 -0.010115 -0.022991 +P 0.01319 5.84854 8.78174 0.020558 -0.022991 -0.010115 +P 8.78174 0.01319 5.84854 -0.010115 0.020558 -0.022991 +P 8.78174 5.84854 0.01319 -0.010115 -0.022991 0.020558 +P 5.84854 0.01319 8.78174 -0.022991 0.020558 -0.010115 +P 5.84854 8.78174 0.01319 -0.022991 -0.010115 0.020558 +P 8.75728 5.79026 5.79026 -0.01508 0.038901 0.038901 +P 5.79026 8.75728 5.79026 0.038901 -0.01508 0.038901 +P 5.79026 5.79026 8.75728 0.038901 0.038901 -0.01508 +P 2.92785 8.78439 8.78439 -0.001431 -0.003353 -0.003353 +P 8.78439 2.92785 8.78439 -0.003353 -0.001431 -0.003353 +P 8.78439 8.78439 2.92785 -0.003353 -0.003353 -0.001431 +P 2.94319 0.01192 0.01192 -0.009996 -0.026964 -0.026964 +P 0.01192 2.94319 0.01192 -0.026964 -0.009996 -0.026964 +P 0.01192 0.01192 2.94319 -0.026964 -0.026964 -0.009996 +P 2.92504 11.70617 5.86038 -0.006462 0.014456 0.029669 +P 11.70617 2.92504 5.86038 0.014456 -0.006462 0.029669 +P 2.92504 5.86038 11.70617 -0.006462 0.029669 0.014456 +P 11.70617 5.86038 2.92504 0.014456 0.029669 -0.006462 +P 5.86038 2.92504 11.70617 0.029669 -0.006462 0.014456 +P 5.86038 11.70617 2.92504 0.029669 0.014456 -0.006462 +P 2.92102 5.84929 5.84929 -0.033445 -0.028105 -0.028105 +P 5.84929 2.92102 5.84929 -0.028105 -0.033445 -0.028105 +P 5.84929 5.84929 2.92102 -0.028105 -0.028105 -0.033445 +P 2.94271 2.94271 8.77138 -0.066695 -0.066695 -0.006176 +P 2.94271 8.77138 2.94271 -0.066695 -0.006176 -0.066695 +P 8.77138 2.94271 2.94271 -0.006176 -0.066695 -0.066695 +P 2.93024 2.93024 2.93024 -0.024712 -0.024712 -0.024712 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32330021 stress="-1.98977 0.78074 0.78074 0.78074 -1.98977 0.78074 0.78074 0.78074 -1.98977" pbc="T T T" +In 8.80873 8.80873 8.80873 0.024037 0.024037 0.024037 +In 10.34489 10.34489 10.34489 0.03087 0.03087 0.03087 +In 10.26666 7.20651 7.20651 0.168372 -0.018421 -0.018421 +In 7.20651 10.26666 7.20651 -0.018421 0.168372 -0.018421 +In 7.20651 7.20651 10.26666 -0.018421 -0.018421 0.168372 +In 1.45388 10.25513 7.33995 0.005928 -0.032987 -0.029279 +In 1.45388 7.33995 10.25513 0.005928 -0.029279 -0.032987 +In 10.25513 1.45388 7.33995 -0.032987 0.005928 -0.029279 +In 10.25513 7.33995 1.45388 -0.032987 -0.029279 0.005928 +In 7.33995 1.45388 10.25513 -0.029279 0.005928 -0.032987 +In 7.33995 10.25513 1.45388 -0.029279 -0.032987 0.005928 +In 10.24627 10.24627 4.39384 -0.003143 -0.003143 0.014903 +In 10.24627 4.39384 10.24627 -0.003143 0.014903 -0.003143 +In 4.39384 10.24627 10.24627 0.014903 -0.003143 -0.003143 +In 7.31367 7.31367 4.37214 -0.003517 -0.003517 -0.024088 +In 7.31367 4.37214 7.31367 -0.003517 -0.024088 -0.003517 +In 4.37214 7.31367 7.31367 -0.024088 -0.003517 -0.003517 +In 1.51199 1.51199 10.2643 -0.045204 -0.045204 0.03828 +In 1.51199 10.2643 1.51199 -0.045204 0.03828 -0.045204 +In 10.2643 1.51199 1.51199 0.03828 -0.045204 -0.045204 +In 1.4713 7.31561 4.38563 -0.039656 0.016279 0.01061 +In 1.4713 4.38563 7.31561 -0.039656 0.01061 0.016279 +In 7.31561 1.4713 4.38563 0.016279 -0.039656 0.01061 +In 4.38563 1.4713 7.31561 0.01061 -0.039656 0.016279 +In 7.31561 4.38563 1.4713 0.016279 0.01061 -0.039656 +In 4.38563 7.31561 1.4713 0.01061 0.016279 -0.039656 +In 10.26994 4.36845 4.36845 -0.050843 -0.027152 -0.027152 +In 4.36845 10.26994 4.36845 -0.027152 -0.050843 -0.027152 +In 4.36845 4.36845 10.26994 -0.027152 -0.027152 -0.050843 +In 1.46975 1.46975 4.40303 0.003558 0.003558 -0.004505 +In 1.46975 4.40303 1.46975 0.003558 -0.004505 0.003558 +In 4.40303 1.46975 1.46975 -0.004505 0.003558 0.003558 +In 4.39108 4.39108 4.39108 -0.016901 -0.016901 -0.016901 +P 0.05757 0.05757 8.81719 -0.007477 -0.007477 -0.071302 +P 0.05757 8.81719 0.05757 -0.007477 -0.071302 -0.007477 +P 8.81719 0.05757 0.05757 -0.071302 -0.007477 -0.007477 +P 0.01356 8.78136 5.84837 0.020608 -0.006026 -0.028135 +P 0.01356 5.84837 8.78136 0.020608 -0.028135 -0.006026 +P 8.78136 0.01356 5.84837 -0.006026 0.020608 -0.028135 +P 8.78136 5.84837 0.01356 -0.006026 -0.028135 0.020608 +P 5.84837 0.01356 8.78136 -0.028135 0.020608 -0.006026 +P 5.84837 8.78136 0.01356 -0.028135 -0.006026 0.020608 +P 8.75744 5.79123 5.79123 -0.023747 0.032491 0.032491 +P 5.79123 8.75744 5.79123 0.032491 -0.023747 0.032491 +P 5.79123 5.79123 8.75744 0.032491 0.032491 -0.023747 +P 2.92766 8.78354 8.78354 0.001744 0.01322 0.01322 +P 8.78354 2.92766 8.78354 0.01322 0.001744 0.01322 +P 8.78354 8.78354 2.92766 0.01322 0.01322 0.001744 +P 2.94212 0.01004 0.01004 0.007376 0.001712 0.001712 +P 0.01004 2.94212 0.01004 0.001712 0.007376 0.001712 +P 0.01004 0.01004 2.94212 0.001712 0.001712 0.007376 +P 2.9255 11.70653 5.86052 -0.01851 0.012227 0.037157 +P 11.70653 2.9255 5.86052 0.012227 -0.01851 0.037157 +P 2.9255 5.86052 11.70653 -0.01851 0.037157 0.012227 +P 11.70653 5.86052 2.9255 0.012227 0.037157 -0.01851 +P 5.86052 2.9255 11.70653 0.037157 -0.01851 0.012227 +P 5.86052 11.70653 2.9255 0.037157 0.012227 -0.01851 +P 2.91859 5.84688 5.84688 0.00358 0.010207 0.010207 +P 5.84688 2.91859 5.84688 0.010207 0.00358 0.010207 +P 5.84688 5.84688 2.91859 0.010207 0.010207 0.00358 +P 2.93686 2.93686 8.76824 0.021569 0.021569 0.044911 +P 2.93686 8.76824 2.93686 0.021569 0.044911 0.021569 +P 8.76824 2.93686 2.93686 0.044911 0.021569 0.021569 +P 2.92832 2.92832 2.92832 0.005195 0.005195 0.005195 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33067846 stress="-1.99119 0.78282 0.78282 0.78282 -1.99119 0.78282 0.78282 0.78282 -1.99119" pbc="T T T" +In 8.80913 8.80913 8.80913 0.005165 0.005165 0.005165 +In 10.34787 10.34787 10.34787 0.016011 0.016011 0.016011 +In 10.27589 7.20519 7.20519 0.100283 0.000432 0.000432 +In 7.20519 10.27589 7.20519 0.000432 0.100283 0.000432 +In 7.20519 7.20519 10.27589 0.000432 0.000432 0.100283 +In 1.45418 10.25335 7.33834 0.008458 -0.026978 -0.020193 +In 1.45418 7.33834 10.25335 0.008458 -0.020193 -0.026978 +In 10.25335 1.45418 7.33834 -0.026978 0.008458 -0.020193 +In 10.25335 7.33834 1.45418 -0.026978 -0.020193 0.008458 +In 7.33834 1.45418 10.25335 -0.020193 0.008458 -0.026978 +In 7.33834 10.25335 1.45418 -0.020193 -0.026978 0.008458 +In 10.24629 10.24629 4.3947 -0.004671 -0.004671 0.007037 +In 10.24629 4.3947 10.24629 -0.004671 0.007037 -0.004671 +In 4.3947 10.24629 10.24629 0.007037 -0.004671 -0.004671 +In 7.31385 7.31385 4.37118 -0.003651 -0.003651 -0.016456 +In 7.31385 4.37118 7.31385 -0.003651 -0.016456 -0.003651 +In 4.37118 7.31385 7.31385 -0.016456 -0.003651 -0.003651 +In 1.50962 1.50962 10.26642 -0.030739 -0.030739 0.008611 +In 1.50962 10.26642 1.50962 -0.030739 0.008611 -0.030739 +In 10.26642 1.50962 1.50962 0.008611 -0.030739 -0.030739 +In 1.46899 7.31632 4.38642 -0.002646 0.015118 -0.009224 +In 1.46899 4.38642 7.31632 -0.002646 -0.009224 0.015118 +In 7.31632 1.46899 4.38642 0.015118 -0.002646 -0.009224 +In 4.38642 1.46899 7.31632 -0.009224 -0.002646 0.015118 +In 7.31632 4.38642 1.46899 0.015118 -0.009224 -0.002646 +In 4.38642 7.31632 1.46899 -0.009224 0.015118 -0.002646 +In 10.2682 4.36794 4.36794 -0.033837 -0.011174 -0.011174 +In 4.36794 10.2682 4.36794 -0.011174 -0.033837 -0.011174 +In 4.36794 4.36794 10.2682 -0.011174 -0.011174 -0.033837 +In 1.47023 1.47023 4.40306 0.000215 0.000215 0.001158 +In 1.47023 4.40306 1.47023 0.000215 0.001158 0.000215 +In 4.40306 1.47023 1.47023 0.001158 0.000215 0.000215 +In 4.39052 4.39052 4.39052 -0.01005 -0.01005 -0.01005 +P 0.057 0.057 8.81347 -0.007176 -0.007176 -0.055101 +P 0.057 8.81347 0.057 -0.007176 -0.055101 -0.007176 +P 8.81347 0.057 0.057 -0.055101 -0.007176 -0.007176 +P 0.01469 8.78099 5.84689 0.018887 0.010607 -0.026821 +P 0.01469 5.84689 8.78099 0.018887 -0.026821 0.010607 +P 8.78099 0.01469 5.84689 0.010607 0.018887 -0.026821 +P 8.78099 5.84689 0.01469 0.010607 -0.026821 0.018887 +P 5.84689 0.01469 8.78099 -0.026821 0.018887 0.010607 +P 5.84689 8.78099 0.01469 -0.026821 0.010607 0.018887 +P 8.75625 5.79307 5.79307 0.004111 0.028176 0.028176 +P 5.79307 8.75625 5.79307 0.028176 0.004111 0.028176 +P 5.79307 5.79307 8.75625 0.028176 0.028176 0.004111 +P 2.92771 8.78407 8.78407 0.000652 0.010483 0.010483 +P 8.78407 2.92771 8.78407 0.010483 0.000652 0.010483 +P 8.78407 8.78407 2.92771 0.010483 0.010483 0.000652 +P 2.94232 0.0098 0.0098 0.012291 0.003273 0.003273 +P 0.0098 2.94232 0.0098 0.003273 0.012291 0.003273 +P 0.0098 0.0098 2.94232 0.003273 0.003273 0.012291 +P 2.92462 11.70722 5.86246 -0.00593 -0.000827 0.011571 +P 11.70722 2.92462 5.86246 -0.000827 -0.00593 0.011571 +P 2.92462 5.86246 11.70722 -0.00593 0.011571 -0.000827 +P 11.70722 5.86246 2.92462 -0.000827 0.011571 -0.00593 +P 5.86246 2.92462 11.70722 0.011571 -0.00593 -0.000827 +P 5.86246 11.70722 2.92462 0.011571 -0.000827 -0.00593 +P 2.91836 5.847 5.847 -0.005496 0.007799 0.007799 +P 5.847 2.91836 5.847 0.007799 -0.005496 0.007799 +P 5.847 5.847 2.91836 0.007799 0.007799 -0.005496 +P 2.93697 2.93697 8.77003 0.002023 0.002023 0.027797 +P 2.93697 8.77003 2.93697 0.002023 0.027797 0.002023 +P 8.77003 2.93697 2.93697 0.027797 0.002023 0.002023 +P 2.92826 2.92826 2.92826 0.003796 0.003796 0.003796 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33365181 stress="-1.9827 0.78198 0.78198 0.78198 -1.9827 0.78198 0.78198 0.78198 -1.9827" pbc="T T T" +In 8.80967 8.80967 8.80967 -0.019087 -0.019087 -0.019087 +In 10.35181 10.35181 10.35181 -0.002877 -0.002877 -0.002877 +In 10.2881 7.20345 7.20345 0.010937 0.024931 0.024931 +In 7.20345 10.2881 7.20345 0.024931 0.010937 0.024931 +In 7.20345 7.20345 10.2881 0.024931 0.024931 0.010937 +In 1.45458 10.25099 7.3362 0.011822 -0.01905 -0.008141 +In 1.45458 7.3362 10.25099 0.011822 -0.008141 -0.01905 +In 10.25099 1.45458 7.3362 -0.01905 0.011822 -0.008141 +In 10.25099 7.3362 1.45458 -0.01905 -0.008141 0.011822 +In 7.3362 1.45458 10.25099 -0.008141 0.011822 -0.01905 +In 7.3362 10.25099 1.45458 -0.008141 -0.01905 0.011822 +In 10.2463 10.2463 4.39582 -0.006764 -0.006764 -0.003345 +In 10.2463 4.39582 10.2463 -0.006764 -0.003345 -0.006764 +In 4.39582 10.2463 10.2463 -0.003345 -0.006764 -0.006764 +In 7.31409 7.31409 4.36992 -0.003858 -0.003858 -0.006408 +In 7.31409 4.36992 7.31409 -0.003858 -0.006408 -0.003858 +In 4.36992 7.31409 7.31409 -0.006408 -0.003858 -0.003858 +In 1.50649 1.50649 10.26921 -0.011841 -0.011841 -0.030597 +In 1.50649 10.26921 1.50649 -0.011841 -0.030597 -0.011841 +In 10.26921 1.50649 1.50649 -0.030597 -0.011841 -0.011841 +In 1.46594 7.31726 4.38745 0.046501 0.013113 -0.035744 +In 1.46594 4.38745 7.31726 0.046501 -0.035744 0.013113 +In 7.31726 1.46594 4.38745 0.013113 0.046501 -0.035744 +In 4.38745 1.46594 7.31726 -0.035744 0.046501 0.013113 +In 7.31726 4.38745 1.46594 0.013113 -0.035744 0.046501 +In 4.38745 7.31726 1.46594 -0.035744 0.013113 0.046501 +In 10.26589 4.36727 4.36727 -0.011388 0.010117 0.010117 +In 4.36727 10.26589 4.36727 0.010117 -0.011388 0.010117 +In 4.36727 4.36727 10.26589 0.010117 0.010117 -0.011388 +In 1.47087 1.47087 4.4031 -0.004234 -0.004234 0.008694 +In 1.47087 4.4031 1.47087 -0.004234 0.008694 -0.004234 +In 4.4031 1.47087 1.47087 0.008694 -0.004234 -0.004234 +In 4.38978 4.38978 4.38978 -0.000994 -0.000994 -0.000994 +P 0.05624 0.05624 8.80854 -0.006984 -0.006984 -0.033534 +P 0.05624 8.80854 0.05624 -0.006984 -0.033534 -0.006984 +P 8.80854 0.05624 0.05624 -0.033534 -0.006984 -0.006984 +P 0.01618 8.7805 5.84494 0.01644 0.033206 -0.02517 +P 0.01618 5.84494 8.7805 0.01644 -0.02517 0.033206 +P 8.7805 0.01618 5.84494 0.033206 0.01644 -0.02517 +P 8.7805 5.84494 0.01618 0.033206 -0.02517 0.01644 +P 5.84494 0.01618 8.7805 -0.02517 0.01644 0.033206 +P 5.84494 8.7805 0.01618 -0.02517 0.033206 0.01644 +P 8.75466 5.79551 5.79551 0.040952 0.022584 0.022584 +P 5.79551 8.75466 5.79551 0.022584 0.040952 0.022584 +P 5.79551 5.79551 8.75466 0.022584 0.022584 0.040952 +P 2.92779 8.78478 8.78478 -0.000886 0.006836 0.006836 +P 8.78478 2.92779 8.78478 0.006836 -0.000886 0.006836 +P 8.78478 8.78478 2.92779 0.006836 0.006836 -0.000886 +P 2.94258 0.0095 0.0095 0.018793 0.005327 0.005327 +P 0.0095 2.94258 0.0095 0.005327 0.018793 0.005327 +P 0.0095 0.0095 2.94258 0.005327 0.005327 0.018793 +P 2.92346 0.00061 5.86503 0.010339 -0.017876 -0.022103 +P 0.00061 2.92346 5.86503 -0.017876 0.010339 -0.022103 +P 2.92346 5.86503 0.00061 0.010339 -0.022103 -0.017876 +P 0.00061 5.86503 2.92346 -0.017876 -0.022103 0.010339 +P 5.86503 2.92346 0.00061 -0.022103 0.010339 -0.017876 +P 5.86503 0.00061 2.92346 -0.022103 -0.017876 0.010339 +P 2.91806 5.84715 5.84715 -0.017562 0.004608 0.004608 +P 5.84715 2.91806 5.84715 0.004608 -0.017562 0.004608 +P 5.84715 5.84715 2.91806 0.004608 0.004608 -0.017562 +P 2.93713 2.93713 8.77239 -0.023885 -0.023885 0.005042 +P 2.93713 8.77239 2.93713 -0.023885 0.005042 -0.023885 +P 8.77239 2.93713 2.93713 0.005042 -0.023885 -0.023885 +P 2.92818 2.92818 2.92818 0.001915 0.001915 0.001915 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33705185 stress="-1.97207 0.76126 0.76126 0.76126 -1.97207 0.76126 0.76126 0.76126 -1.97207" pbc="T T T" +In 8.80861 8.80861 8.80861 -0.017225 -0.017225 -0.017225 +In 10.35296 10.35296 10.35296 -0.008294 -0.008294 -0.008294 +In 10.29294 7.20449 7.20449 0.010735 0.031067 0.031067 +In 7.20449 10.29294 7.20449 0.031067 0.010735 0.031067 +In 7.20449 7.20449 10.29294 0.031067 0.031067 0.010735 +In 1.45549 10.24895 7.33495 0.012837 -0.004439 -0.00754 +In 1.45549 7.33495 10.24895 0.012837 -0.00754 -0.004439 +In 10.24895 1.45549 7.33495 -0.004439 0.012837 -0.00754 +In 10.24895 7.33495 1.45549 -0.004439 -0.00754 0.012837 +In 7.33495 1.45549 10.24895 -0.00754 0.012837 -0.004439 +In 7.33495 10.24895 1.45549 -0.00754 -0.004439 0.012837 +In 10.24586 10.24586 4.39598 0.000899 0.000899 -0.01002 +In 10.24586 4.39598 10.24586 0.000899 -0.01002 0.000899 +In 4.39598 10.24586 10.24586 -0.01002 0.000899 0.000899 +In 7.31392 7.31392 4.36907 -0.000651 -0.000651 0.008319 +In 7.31392 4.36907 7.31392 -0.000651 0.008319 -0.000651 +In 4.36907 7.31392 7.31392 0.008319 -0.000651 -0.000651 +In 1.50466 1.50466 10.26816 -0.015305 -0.015305 -0.01482 +In 1.50466 10.26816 1.50466 -0.015305 -0.01482 -0.015305 +In 10.26816 1.50466 1.50466 -0.01482 -0.015305 -0.015305 +In 1.46794 7.31843 4.38547 0.026202 0.002403 -0.02976 +In 1.46794 4.38547 7.31843 0.026202 -0.02976 0.002403 +In 7.31843 1.46794 4.38547 0.002403 0.026202 -0.02976 +In 4.38547 1.46794 7.31843 -0.02976 0.026202 0.002403 +In 7.31843 4.38547 1.46794 0.002403 -0.02976 0.026202 +In 4.38547 7.31843 1.46794 -0.02976 0.002403 0.026202 +In 10.26436 4.3677 4.3677 -0.008821 0.010743 0.010743 +In 4.3677 10.26436 4.3677 0.010743 -0.008821 0.010743 +In 4.3677 4.3677 10.26436 0.010743 0.010743 -0.008821 +In 1.4708 1.4708 4.40368 -0.00142 -0.00142 0.009356 +In 1.4708 4.40368 1.4708 -0.00142 0.009356 -0.00142 +In 4.40368 1.4708 1.4708 0.009356 -0.00142 -0.00142 +In 4.38947 4.38947 4.38947 0.00565 0.00565 0.00565 +P 0.05552 0.05552 8.80469 -0.010553 -0.010553 -0.01931 +P 0.05552 8.80469 0.05552 -0.010553 -0.01931 -0.010553 +P 8.80469 0.05552 0.05552 -0.01931 -0.010553 -0.010553 +P 0.01775 8.7825 5.84263 0.016039 0.009364 -0.021459 +P 0.01775 5.84263 8.7825 0.016039 -0.021459 0.009364 +P 8.7825 0.01775 5.84263 0.009364 0.016039 -0.021459 +P 8.7825 5.84263 0.01775 0.009364 -0.021459 0.016039 +P 5.84263 0.01775 8.7825 -0.021459 0.016039 0.009364 +P 5.84263 8.7825 0.01775 -0.021459 0.009364 0.016039 +P 8.7568 5.7978 5.7978 0.026705 0.015935 0.015935 +P 5.7978 8.7568 5.7978 0.015935 0.026705 0.015935 +P 5.7978 5.7978 8.7568 0.015935 0.015935 0.026705 +P 2.92775 8.78547 8.78547 0.001576 -0.00112 -0.00112 +P 8.78547 2.92775 8.78547 -0.00112 0.001576 -0.00112 +P 8.78547 8.78547 2.92775 -0.00112 -0.00112 0.001576 +P 2.9439 0.00974 0.00974 -0.000599 -0.000337 -0.000337 +P 0.00974 2.9439 0.00974 -0.000337 -0.000599 -0.000337 +P 0.00974 0.00974 2.9439 -0.000337 -0.000337 -0.000599 +P 2.92374 -0.00024 5.86445 0.01383 -0.010081 -0.015339 +P -0.00024 2.92374 5.86445 -0.010081 0.01383 -0.015339 +P 2.92374 5.86445 -0.00024 0.01383 -0.015339 -0.010081 +P -0.00024 5.86445 2.92374 -0.010081 -0.015339 0.01383 +P 5.86445 2.92374 -0.00024 -0.015339 0.01383 -0.010081 +P 5.86445 -0.00024 2.92374 -0.015339 -0.010081 0.01383 +P 2.91681 5.84751 5.84751 -0.006653 -0.000166 -0.000166 +P 5.84751 2.91681 5.84751 -0.000166 -0.006653 -0.000166 +P 5.84751 5.84751 2.91681 -0.000166 -0.000166 -0.006653 +P 2.93562 2.93562 8.77352 -0.013741 -0.013741 0.009746 +P 2.93562 8.77352 2.93562 -0.013741 0.009746 -0.013741 +P 8.77352 2.93562 2.93562 0.009746 -0.013741 -0.013741 +P 2.92828 2.92828 2.92828 -0.001159 -0.001159 -0.001159 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33914773 stress="-1.9578 0.72517 0.72517 0.72517 -1.9578 0.72517 0.72517 0.72517 -1.9578" pbc="T T T" +In 8.80663 8.80663 8.80663 -0.014613 -0.014613 -0.014613 +In 10.35509 10.35509 10.35509 -0.017573 -0.017573 -0.017573 +In 10.30195 7.20642 7.20642 0.009895 0.042785 0.042785 +In 7.20642 10.30195 7.20642 0.042785 0.009895 0.042785 +In 7.20642 7.20642 10.30195 0.042785 0.042785 0.009895 +In 1.45718 10.24515 7.33261 0.014861 0.022869 -0.006204 +In 1.45718 7.33261 10.24515 0.014861 -0.006204 0.022869 +In 10.24515 1.45718 7.33261 0.022869 0.014861 -0.006204 +In 10.24515 7.33261 1.45718 0.022869 -0.006204 0.014861 +In 7.33261 1.45718 10.24515 -0.006204 0.014861 0.022869 +In 7.33261 10.24515 1.45718 -0.006204 0.022869 0.014861 +In 10.24505 10.24505 4.39629 0.015105 0.015105 -0.022395 +In 10.24505 4.39629 10.24505 0.015105 -0.022395 0.015105 +In 4.39629 10.24505 10.24505 -0.022395 0.015105 0.015105 +In 7.31361 7.31361 4.3675 0.005431 0.005431 0.035713 +In 7.31361 4.3675 7.31361 0.005431 0.035713 0.005431 +In 4.3675 7.31361 7.31361 0.035713 0.005431 0.005431 +In 1.50125 1.50125 10.2662 -0.021716 -0.021716 0.014599 +In 1.50125 10.2662 1.50125 -0.021716 0.014599 -0.021716 +In 10.2662 1.50125 1.50125 0.014599 -0.021716 -0.021716 +In 1.47168 7.32062 4.38178 -0.011707 -0.01778 -0.018377 +In 1.47168 4.38178 7.32062 -0.011707 -0.018377 -0.01778 +In 7.32062 1.47168 4.38178 -0.01778 -0.011707 -0.018377 +In 4.38178 1.47168 7.32062 -0.018377 -0.011707 -0.01778 +In 7.32062 4.38178 1.47168 -0.01778 -0.018377 -0.011707 +In 4.38178 7.32062 1.47168 -0.018377 -0.01778 -0.011707 +In 10.26153 4.36851 4.36851 -0.003991 0.011952 0.011952 +In 4.36851 10.26153 4.36851 0.011952 -0.003991 0.011952 +In 4.36851 4.36851 10.26153 0.011952 0.011952 -0.003991 +In 1.47069 1.47069 4.40476 0.003841 0.003841 0.010611 +In 1.47069 4.40476 1.47069 0.003841 0.010611 0.003841 +In 4.40476 1.47069 1.47069 0.010611 0.003841 0.003841 +In 4.38888 4.38888 4.38888 0.017937 0.017937 0.017937 +P 0.05419 0.05419 8.79751 -0.017306 -0.017306 0.00717 +P 0.05419 8.79751 0.05419 -0.017306 0.00717 -0.017306 +P 8.79751 0.05419 0.05419 0.00717 -0.017306 -0.017306 +P 0.02069 8.78622 5.83834 0.015244 -0.035218 -0.014586 +P 0.02069 5.83834 8.78622 0.015244 -0.014586 -0.035218 +P 8.78622 0.02069 5.83834 -0.035218 0.015244 -0.014586 +P 8.78622 5.83834 0.02069 -0.035218 -0.014586 0.015244 +P 5.83834 0.02069 8.78622 -0.014586 0.015244 -0.035218 +P 5.83834 8.78622 0.02069 -0.014586 -0.035218 0.015244 +P 8.76079 5.80209 5.80209 0.000116 0.003464 0.003464 +P 5.80209 8.76079 5.80209 0.003464 0.000116 0.003464 +P 5.80209 5.80209 8.76079 0.003464 0.003464 0.000116 +P 2.92769 8.78675 8.78675 0.006042 -0.015908 -0.015908 +P 8.78675 2.92769 8.78675 -0.015908 0.006042 -0.015908 +P 8.78675 8.78675 2.92769 -0.015908 -0.015908 0.006042 +P 2.94635 0.0102 0.0102 -0.036767 -0.011008 -0.011008 +P 0.0102 2.94635 0.0102 -0.011008 -0.036767 -0.011008 +P 0.0102 0.0102 2.94635 -0.011008 -0.011008 -0.036767 +P 2.92427 -0.00184 5.86338 0.020249 0.004516 -0.002728 +P -0.00184 2.92427 5.86338 0.004516 0.020249 -0.002728 +P 2.92427 5.86338 -0.00184 0.020249 -0.002728 0.004516 +P -0.00184 5.86338 2.92427 0.004516 -0.002728 0.020249 +P 5.86338 2.92427 -0.00184 -0.002728 0.020249 0.004516 +P 5.86338 -0.00184 2.92427 -0.002728 0.004516 0.020249 +P 2.91448 5.84816 5.84816 0.013479 -0.009011 -0.009011 +P 5.84816 2.91448 5.84816 -0.009011 0.013479 -0.009011 +P 5.84816 5.84816 2.91448 -0.009011 -0.009011 0.013479 +P 2.93282 2.93282 8.77562 0.00512 0.00512 0.018895 +P 2.93282 8.77562 2.93282 0.00512 0.018895 0.00512 +P 8.77562 2.93282 2.93282 0.018895 0.00512 0.00512 +P 2.92846 2.92846 2.92846 -0.006894 -0.006894 -0.006894 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34217797 stress="-1.94172 0.54177 0.54177 0.54177 -1.94172 0.54177 0.54177 0.54177 -1.94172" pbc="T T T" +In 8.80466 8.80466 8.80466 -0.009901 -0.009901 -0.009901 +In 10.35488 10.35488 10.35488 -0.018504 -0.018504 -0.018504 +In 10.30694 7.21033 7.21033 0.006853 0.025928 0.025928 +In 7.21033 10.30694 7.21033 0.025928 0.006853 0.025928 +In 7.21033 7.21033 10.30694 0.025928 0.025928 0.006853 +In 1.45902 10.24494 7.33106 0.008422 0.014113 -0.009179 +In 1.45902 7.33106 10.24494 0.008422 -0.009179 0.014113 +In 10.24494 1.45902 7.33106 0.014113 0.008422 -0.009179 +In 10.24494 7.33106 1.45902 0.014113 -0.009179 0.008422 +In 7.33106 1.45902 10.24494 -0.009179 0.008422 0.014113 +In 7.33106 10.24494 1.45902 -0.009179 0.014113 0.008422 +In 10.24572 10.24572 4.39487 0.007608 0.007608 -0.011543 +In 10.24572 4.39487 10.24572 0.007608 -0.011543 0.007608 +In 4.39487 10.24572 10.24572 -0.011543 0.007608 0.007608 +In 7.31383 7.31383 4.36924 -0.000385 -0.000385 0.03091 +In 7.31383 4.36924 7.31383 -0.000385 0.03091 -0.000385 +In 4.36924 7.31383 7.31383 0.03091 -0.000385 -0.000385 +In 1.49811 1.49811 10.26629 -0.013686 -0.013686 0.009147 +In 1.49811 10.26629 1.49811 -0.013686 0.009147 -0.013686 +In 10.26629 1.49811 1.49811 0.009147 -0.013686 -0.013686 +In 1.47264 7.32042 4.37874 -0.003935 -0.020645 -0.004387 +In 1.47264 4.37874 7.32042 -0.003935 -0.004387 -0.020645 +In 7.32042 1.47264 4.37874 -0.020645 -0.003935 -0.004387 +In 4.37874 1.47264 7.32042 -0.004387 -0.003935 -0.020645 +In 7.32042 4.37874 1.47264 -0.020645 -0.004387 -0.003935 +In 4.37874 7.32042 1.47264 -0.004387 -0.020645 -0.003935 +In 10.2599 4.36973 4.36973 -0.004964 0.010211 0.010211 +In 4.36973 10.2599 4.36973 0.010211 -0.004964 0.010211 +In 4.36973 4.36973 10.2599 0.010211 0.010211 -0.004964 +In 1.4709 1.4709 4.40601 -0.001237 -0.001237 -0.003326 +In 1.4709 4.40601 1.4709 -0.001237 -0.003326 -0.001237 +In 4.40601 1.4709 1.4709 -0.003326 -0.001237 -0.001237 +In 4.38985 4.38985 4.38985 0.008698 0.008698 0.008698 +P 0.05235 0.05235 8.7946 -0.016927 -0.016927 0.008792 +P 0.05235 8.7946 0.05235 -0.016927 0.008792 -0.016927 +P 8.7946 0.05235 0.05235 0.008792 -0.016927 -0.016927 +P 0.02315 8.78554 5.83528 0.011562 -0.022242 -0.007789 +P 0.02315 5.83528 8.78554 0.011562 -0.007789 -0.022242 +P 8.78554 0.02315 5.83528 -0.022242 0.011562 -0.007789 +P 8.78554 5.83528 0.02315 -0.022242 -0.007789 0.011562 +P 5.83528 0.02315 8.78554 -0.007789 0.011562 -0.022242 +P 5.83528 8.78554 0.02315 -0.007789 -0.022242 0.011562 +P 8.76269 5.80437 5.80437 0.002863 0.012239 0.012239 +P 5.80437 8.76269 5.80437 0.012239 0.002863 0.012239 +P 5.80437 5.80437 8.76269 0.012239 0.012239 0.002863 +P 2.92809 8.78625 8.78625 0.005122 -0.012749 -0.012749 +P 8.78625 2.92809 8.78625 -0.012749 0.005122 -0.012749 +P 8.78625 8.78625 2.92809 -0.012749 -0.012749 0.005122 +P 2.94495 0.00965 0.00965 -0.029606 -0.001062 -0.001062 +P 0.00965 2.94495 0.00965 -0.001062 -0.029606 -0.001062 +P 0.00965 0.00965 2.94495 -0.001062 -0.001062 -0.029606 +P 2.92593 -0.00229 5.86268 0.006993 0.007673 -0.004877 +P -0.00229 2.92593 5.86268 0.007673 0.006993 -0.004877 +P 2.92593 5.86268 -0.00229 0.006993 -0.004877 0.007673 +P -0.00229 5.86268 2.92593 0.007673 -0.004877 0.006993 +P 5.86268 2.92593 -0.00229 -0.004877 0.006993 0.007673 +P 5.86268 -0.00229 2.92593 -0.004877 0.007673 0.006993 +P 2.91432 5.84785 5.84785 0.015264 -0.001463 -0.001463 +P 5.84785 2.91432 5.84785 -0.001463 0.015264 -0.001463 +P 5.84785 5.84785 2.91432 -0.001463 -0.001463 0.015264 +P 2.93184 2.93184 8.77794 0.002234 0.002234 0.017249 +P 2.93184 8.77794 2.93184 0.002234 0.017249 0.002234 +P 8.77794 2.93184 2.93184 0.017249 0.002234 0.002234 +P 2.92807 2.92807 2.92807 0.000105 0.000105 0.000105 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34429465 stress="-1.91812 0.15143 0.15143 0.15143 -1.91812 0.15143 0.15143 0.15143 -1.91812" pbc="T T T" +In 8.80041 8.80041 8.80041 -0.001141 -0.001141 -0.001141 +In 10.35442 10.35442 10.35442 -0.01961 -0.01961 -0.01961 +In 10.31772 7.21879 7.21879 0.001566 -0.009739 -0.009739 +In 7.21879 10.31772 7.21879 -0.009739 0.001566 -0.009739 +In 7.21879 7.21879 10.31772 -0.009739 -0.009739 0.001566 +In 1.463 10.24448 7.32772 -0.005478 -0.004856 -0.015405 +In 1.463 7.32772 10.24448 -0.005478 -0.015405 -0.004856 +In 10.24448 1.463 7.32772 -0.004856 -0.005478 -0.015405 +In 10.24448 7.32772 1.463 -0.004856 -0.015405 -0.005478 +In 7.32772 1.463 10.24448 -0.015405 -0.005478 -0.004856 +In 7.32772 10.24448 1.463 -0.015405 -0.004856 -0.005478 +In 10.24716 10.24716 4.39179 -0.008546 -0.008546 0.011851 +In 10.24716 4.39179 10.24716 -0.008546 0.011851 -0.008546 +In 4.39179 10.24716 10.24716 0.011851 -0.008546 -0.008546 +In 7.31433 7.31433 4.37302 -0.012725 -0.012725 0.020671 +In 7.31433 4.37302 7.31433 -0.012725 0.020671 -0.012725 +In 4.37302 7.31433 7.31433 0.020671 -0.012725 -0.012725 +In 1.49131 1.49131 10.26648 0.00358 0.00358 -0.002787 +In 1.49131 10.26648 1.49131 0.00358 -0.002787 0.00358 +In 10.26648 1.49131 1.49131 -0.002787 0.00358 0.00358 +In 1.47472 7.31998 4.37215 0.013084 -0.026573 0.025142 +In 1.47472 4.37215 7.31998 0.013084 0.025142 -0.026573 +In 7.31998 1.47472 4.37215 -0.026573 0.013084 0.025142 +In 4.37215 1.47472 7.31998 0.025142 0.013084 -0.026573 +In 7.31998 4.37215 1.47472 -0.026573 0.025142 0.013084 +In 4.37215 7.31998 1.47472 0.025142 -0.026573 0.013084 +In 10.25637 4.37237 4.37237 -0.007261 0.006376 0.006376 +In 4.37237 10.25637 4.37237 0.006376 -0.007261 0.006376 +In 4.37237 4.37237 10.25637 0.006376 0.006376 -0.007261 +In 1.47137 1.47137 4.40873 -0.011865 -0.011865 -0.033041 +In 1.47137 4.40873 1.47137 -0.011865 -0.033041 -0.011865 +In 4.40873 1.47137 1.47137 -0.033041 -0.011865 -0.011865 +In 4.39196 4.39196 4.39196 -0.010932 -0.010932 -0.010932 +P 0.04837 0.04837 8.78828 -0.016306 -0.016306 0.012218 +P 0.04837 8.78828 0.04837 -0.016306 0.012218 -0.016306 +P 8.78828 0.04837 0.04837 0.012218 -0.016306 -0.016306 +P 0.02849 8.78406 5.82865 0.003064 0.005483 0.00745 +P 0.02849 5.82865 8.78406 0.003064 0.00745 0.005483 +P 8.78406 0.02849 5.82865 0.005483 0.003064 0.00745 +P 8.78406 5.82865 0.02849 0.005483 0.00745 0.003064 +P 5.82865 0.02849 8.78406 0.00745 0.003064 0.005483 +P 5.82865 8.78406 0.02849 0.00745 0.005483 0.003064 +P 8.76682 5.8093 5.8093 0.007915 0.030653 0.030653 +P 5.8093 8.76682 5.8093 0.030653 0.007915 0.030653 +P 5.8093 5.8093 8.76682 0.030653 0.030653 0.007915 +P 2.92894 8.78516 8.78516 0.003217 -0.005854 -0.005854 +P 8.78516 2.92894 8.78516 -0.005854 0.003217 -0.005854 +P 8.78516 8.78516 2.92894 -0.005854 -0.005854 0.003217 +P 2.94191 0.00845 0.00845 -0.014494 0.020257 0.020257 +P 0.00845 2.94191 0.00845 0.020257 -0.014494 0.020257 +P 0.00845 0.00845 2.94191 0.020257 0.020257 -0.014494 +P 2.92954 -0.00325 5.86116 -0.021629 0.014637 -0.009528 +P -0.00325 2.92954 5.86116 0.014637 -0.021629 -0.009528 +P 2.92954 5.86116 -0.00325 -0.021629 -0.009528 0.014637 +P -0.00325 5.86116 2.92954 0.014637 -0.009528 -0.021629 +P 5.86116 2.92954 -0.00325 -0.009528 -0.021629 0.014637 +P 5.86116 -0.00325 2.92954 -0.009528 0.014637 -0.021629 +P 2.91396 5.84716 5.84716 0.019154 0.014674 0.014674 +P 5.84716 2.91396 5.84716 0.014674 0.019154 0.014674 +P 5.84716 5.84716 2.91396 0.014674 0.014674 0.019154 +P 2.92972 2.92972 8.78296 -0.003901 -0.003901 0.013706 +P 2.92972 8.78296 2.92972 -0.003901 0.013706 -0.003901 +P 8.78296 2.92972 2.92972 0.013706 -0.003901 -0.003901 +P 2.92721 2.92721 2.92721 0.01498 0.01498 0.01498 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.26407431 stress="-2.84736 1.03492 0.15238 1.03492 -2.84736 0.15238 0.15238 0.15238 -0.0242" pbc="T T T" +In 8.78064 8.78064 8.78064 0.003069 0.003069 0.008639 +In 10.27178 10.27178 10.40133 0.2364 0.2364 0.152113 +In 10.27178 7.28949 7.15995 0.234207 -0.242101 -0.171071 +In 7.28949 10.27178 7.15995 -0.242101 0.234207 -0.171071 +In 7.28949 7.28949 10.40133 -0.236163 -0.236163 0.153598 +In 1.45219 10.24082 7.32601 -0.001194 0.011882 -0.008216 +In 1.45219 7.32046 10.23526 0.00088 -0.010729 -0.003519 +In 10.24082 1.45219 7.32601 0.011882 -0.001194 -0.008216 +In 10.25442 7.30686 1.48882 -0.017073 0.012822 -0.029963 +In 7.32046 1.45219 10.23526 -0.010729 0.00088 -0.003519 +In 7.30686 10.25442 1.48882 0.012822 -0.017073 -0.029963 +In 10.25442 10.25442 4.36494 -0.066068 -0.066068 0.13809 +In 10.24082 4.40157 10.23526 0.032118 -0.031161 0.024159 +In 4.40157 10.24082 10.23526 -0.031161 0.032118 0.024159 +In 7.30686 7.30686 4.36494 0.062495 0.062495 0.136817 +In 7.32046 4.40157 7.32601 -0.036171 -0.030276 -0.035112 +In 4.40157 7.32046 7.32601 -0.030276 -0.036171 -0.035112 +In 1.46521 1.46521 10.24406 -0.00835 -0.00835 -0.00909 +In 1.50182 10.25168 1.50756 -0.02546 0.025533 -0.070227 +In 10.25168 1.50182 1.50756 0.025533 -0.02546 -0.070227 +In 1.50182 7.3096 4.3462 -0.096362 -0.114478 0.275446 +In 1.46521 4.38855 7.31722 -0.015935 0.028138 -0.017404 +In 7.3096 1.50182 4.3462 -0.114478 -0.096362 0.275446 +In 4.38855 1.46521 7.31722 0.028138 -0.015935 -0.017404 +In 7.3096 4.35194 1.50756 -0.180846 0.15212 -0.207571 +In 4.35194 7.3096 1.50756 0.15212 -0.180846 -0.207571 +In 10.25168 4.35194 4.3462 0.200144 0.163033 0.365805 +In 4.35194 10.25168 4.3462 0.163033 0.200144 0.365805 +In 4.38855 4.38855 10.24406 0.031505 0.031505 -3.5e-5 +In 1.46411 1.46411 4.39246 0.061251 0.061251 0.086535 +In 1.46411 4.38965 1.4613 0.02207 0.007316 -0.02869 +In 4.38965 1.46411 1.4613 0.007316 0.02207 -0.02869 +In 4.38965 4.38965 4.39246 -0.03882 -0.03882 0.071587 +P 11.69226 11.69226 8.80534 0.009877 0.009877 0.035257 +P 0.05343 8.77119 0.06886 -0.025428 -0.004981 0.002103 +P 8.77119 0.05343 0.06886 -0.004981 -0.025428 0.002103 +P 0.05343 8.79009 5.78489 -0.039302 0.000736 0.027424 +P 11.69226 5.86902 8.75593 0.006533 -0.006263 -0.017496 +P 8.79009 0.05343 5.78489 0.000736 -0.039302 0.027424 +P 8.79009 5.80033 0.06886 0.003785 0.035815 -0.012987 +P 5.86902 11.69226 8.75593 -0.006263 0.006533 -0.017496 +P 5.80033 8.79009 0.06886 0.035815 0.003785 -0.012987 +P 8.77119 5.80033 5.78489 0.003008 0.052924 0.042883 +P 5.80033 8.77119 5.78489 0.052924 0.003008 0.042883 +P 5.86902 5.86902 8.80534 -0.009165 -0.009165 0.03034 +P 2.92556 8.78064 8.78064 0.009923 0.000445 0.003647 +P 8.78064 2.92556 8.78064 0.000445 0.009923 0.003647 +P 8.78064 8.78064 2.93262 0.001153 0.001153 -0.057267 +P 2.92886 0.00192 0.00252 0.026786 -0.050904 -0.047424 +P 0.00192 2.92886 0.00252 -0.050904 0.026786 -0.047424 +P 0.00719 0.00719 2.93893 0.064082 0.064082 -0.171872 +P 2.92105 11.70599 5.86019 0.01507 -0.01222 -0.021962 +P 11.70599 2.92105 5.86019 -0.01222 0.01507 -0.021962 +P 2.92105 5.85529 11.70109 0.012882 0.019114 0.043285 +P 0.01114 5.84262 2.94489 0.028825 -0.014705 -0.127795 +P 5.85529 2.92105 11.70109 0.019114 0.012882 0.043285 +P 5.84262 0.01114 2.94489 -0.014705 0.028825 -0.127795 +P 2.92886 5.85183 5.85124 0.016296 0.035043 0.076092 +P 5.85183 2.92886 5.85124 0.035043 0.016296 0.076092 +P 5.84657 5.84657 2.93893 -0.067119 -0.067119 -0.195644 +P 2.92997 2.92997 8.77931 -0.030592 -0.030592 0.022066 +P 2.95155 8.7723 2.95168 -0.269645 0.081157 -0.269769 +P 8.7723 2.95155 2.95168 0.081157 -0.269645 -0.269769 +P 2.92982 2.92982 2.92483 -0.026929 -0.026929 0.015592 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34902465 stress="-2.50359 0.02338 0.0218 0.02338 -2.50359 0.0218 0.0218 0.0218 -0.92991" pbc="T T T" +In 8.78258 8.78258 8.78436 -0.002461 -0.002461 -0.007266 +In 10.31326 10.31326 10.39376 0.010421 0.010421 -0.012999 +In 10.31275 7.24882 7.17437 0.008889 -0.007541 0.009282 +In 7.24882 10.31275 7.17437 -0.007541 0.008889 0.009282 +In 7.24904 7.24904 10.39042 -0.009825 -0.009825 -0.00987 +In 1.45596 10.24373 7.32944 0.000749 -0.006952 -0.004036 +In 1.45659 7.31852 10.23552 -0.00147 0.005792 0.000883 +In 10.24373 1.45596 7.32944 -0.006952 0.000749 -0.004036 +In 10.25394 7.30753 1.4853 -0.008182 0.00816 -0.003534 +In 7.31852 1.45659 10.23552 0.005792 -0.00147 0.000883 +In 7.30753 10.25394 1.4853 0.00816 -0.008182 -0.003534 +In 10.25354 10.25354 4.37139 -0.005479 -0.005479 0.002583 +In 10.24282 4.39686 10.23509 -0.004368 0.001245 0.002443 +In 4.39686 10.24282 10.23509 0.001245 -0.004368 0.002443 +In 7.30794 7.30794 4.37073 0.005983 0.005983 0.004994 +In 7.31813 4.39737 7.32956 0.004797 0.000292 -0.005667 +In 4.39737 7.31813 7.32956 0.000292 0.004797 -0.005667 +In 1.47225 1.47225 10.24307 0.000778 0.000778 0.005781 +In 1.49496 10.25968 1.48021 -0.005069 -0.00851 0.009227 +In 10.25968 1.49496 1.48021 -0.00851 -0.005069 0.009227 +In 1.49549 7.30222 4.37666 -0.005323 0.009406 -0.00108 +In 1.47301 4.38024 7.32379 0.000291 0.002298 -0.010158 +In 7.30222 1.49549 4.37666 0.009406 -0.005323 -0.00108 +In 4.38024 1.47301 7.32379 0.002298 0.000291 -0.010158 +In 7.30252 4.35911 1.47924 0.007408 0.008439 0.008051 +In 4.35911 7.30252 1.47924 0.008439 0.007408 0.008051 +In 10.26017 4.36044 4.37716 -0.008409 0.005904 -0.000626 +In 4.36044 10.26017 4.37716 0.005904 -0.008409 -0.000626 +In 4.38086 4.38086 10.24202 0.001803 0.001803 0.005802 +In 1.46784 1.46784 4.40179 0.000501 0.000501 -0.01924 +In 1.46738 4.38682 1.45409 0.002405 -0.004051 0.020746 +In 4.38682 1.46738 1.45409 -0.004051 0.002405 0.020746 +In 4.38619 4.38619 4.40123 -0.001217 -0.001217 -0.016389 +P 0.00551 0.00551 8.80202 0.005155 0.005155 -0.013481 +P 0.04707 8.76889 0.05684 -0.009426 -0.00357 -0.003414 +P 8.76889 0.04707 0.05684 -0.00357 -0.009426 -0.003414 +P 0.0463 8.79269 5.80091 -0.009021 -0.001356 0.00424 +P 0.006 5.84788 8.76473 0.003645 -0.00433 0.006172 +P 8.79269 0.0463 5.80091 -0.001356 -0.009021 0.00424 +P 8.79285 5.80795 0.05527 0.001088 0.008248 -0.001339 +P 5.84788 0.006 8.76473 -0.00433 0.003645 0.006172 +P 5.80795 8.79285 0.05527 0.008248 0.001088 -0.001339 +P 8.76864 5.80816 5.80145 0.000189 0.008325 0.002037 +P 5.80816 8.76864 5.80145 0.008325 0.000189 0.002037 +P 5.84823 5.84823 8.80107 -0.006889 -0.006889 -0.01033 +P 2.92654 8.78068 8.78204 0.00019 0.000769 -0.001006 +P 8.78068 2.92654 8.78204 0.000769 0.00019 -0.001006 +P 8.78095 8.78095 2.92771 -0.00125 -0.00125 0.001722 +P 2.93209 0.00329 -0.01176 0.010021 -0.002365 0.014345 +P 0.00329 2.93209 -0.01176 -0.002365 0.010021 0.014345 +P 0.01527 0.01527 2.91884 -0.007818 -0.007818 0.014842 +P 2.92175 0.00399 5.86901 -0.007076 -0.004201 -0.014404 +P 0.00399 2.92175 5.86901 -0.004201 -0.007076 -0.014404 +P 2.92172 5.85051 11.69524 -0.006349 0.00295 0.01619 +P 0.01582 5.83924 2.93746 -0.007381 0.007028 -0.008472 +P 5.85051 2.92172 11.69524 0.00295 -0.006349 0.01619 +P 5.83924 0.01582 2.93746 0.007028 -0.007381 -0.008472 +P 2.93215 5.84959 5.86936 0.007316 0.004037 -0.016654 +P 5.84959 2.93215 5.86936 0.004037 0.007316 -0.016654 +P 5.83873 5.83873 2.91826 0.007779 0.007779 0.011417 +P 2.92624 2.92624 8.78408 0.002164 0.002164 -0.004605 +P 2.92804 8.78177 2.92876 -0.001963 -0.004249 -0.000432 +P 8.78177 2.92804 2.92876 -0.004249 -0.001963 -0.000432 +P 2.92676 2.92676 2.92732 0.001637 0.001637 0.001453 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34882211 stress="-2.43363 0.09122 0.03125 0.09122 -2.43363 0.03125 0.03125 0.03125 -1.00461" pbc="T T T" +In 8.78243 8.78243 8.78415 -3.1e-5 -3.1e-5 -0.00516 +In 10.31613 10.31613 10.38712 0.00462 0.00462 -0.002154 +In 10.31438 7.24602 7.18011 0.021536 0.001626 0.010885 +In 7.24602 10.31438 7.18011 0.001626 0.021536 0.010885 +In 7.24682 7.24682 10.38414 -0.010584 -0.010584 -0.001567 +In 1.45642 10.24332 7.32758 0.002005 -0.005525 0.008251 +In 1.4576 7.31829 10.23649 -0.006726 0.011129 0.00273 +In 10.24332 1.45642 7.32758 -0.005525 0.002005 0.008251 +In 10.25459 7.30667 1.48488 -0.017576 0.019409 -0.002538 +In 7.31829 1.4576 10.23649 0.011129 -0.006726 0.00273 +In 7.30667 10.25459 1.48488 0.019409 -0.017576 -0.002538 +In 10.25417 10.25417 4.37279 -0.014045 -0.014045 -0.005215 +In 10.24185 4.39724 10.2357 0.003383 -0.007425 0.006211 +In 4.39724 10.24185 10.2357 -0.007425 0.003383 0.006211 +In 7.30651 7.30651 4.37152 0.02212 0.02212 0.001997 +In 7.3188 4.39718 7.32818 0.003717 -0.002055 -0.000531 +In 4.39718 7.3188 7.32818 -0.002055 0.003717 -0.000531 +In 1.4734 1.4734 10.24565 -0.002596 -0.002596 -0.00881 +In 1.494 10.25883 1.47789 -0.004217 -0.001478 0.022043 +In 10.25883 1.494 1.47789 -0.001478 -0.004217 0.022043 +In 1.49431 7.30287 4.37801 -0.001102 0.011767 -0.007971 +In 1.47448 4.37993 7.32046 -0.007008 -0.009661 0.011954 +In 7.30287 1.49431 4.37801 0.011767 -0.001102 -0.007971 +In 4.37993 1.47448 7.32046 -0.009661 -0.007008 0.011954 +In 7.30375 4.35982 1.47887 0.005991 0.004332 0.005657 +In 4.35982 7.30375 1.47887 0.004332 0.005991 0.005657 +In 10.2588 4.36074 4.37748 -0.006112 0.008107 -0.001822 +In 4.36074 10.2588 4.37748 0.008107 -0.006112 -0.001822 +In 4.37941 4.37941 10.24492 0.007897 0.007897 -0.004815 +In 1.46723 1.46723 4.40203 0.00454 0.00454 -0.037167 +In 1.46722 4.3874 1.45542 0.001194 -0.006942 0.027625 +In 4.3874 1.46722 1.45542 -0.006942 0.001194 0.027625 +In 4.38731 4.38731 4.40089 -0.01014 -0.01014 -0.029378 +P 0.00779 0.00779 8.79975 0.017139 0.017139 -0.012203 +P 0.04475 8.7703 0.05517 -0.003295 -0.014295 -0.012417 +P 8.7703 0.04475 0.05517 -0.014295 -0.003295 -0.012417 +P 0.04491 8.79167 5.80351 -0.013219 -0.003445 -0.000125 +P 0.00894 5.84504 8.76663 0.00643 -0.006357 -0.000613 +P 8.79167 0.04491 5.80351 -0.003445 -0.013219 -0.000125 +P 8.79165 5.80992 0.05346 0.002633 0.004605 -0.00045 +P 5.84504 0.00894 8.76663 -0.006357 0.00643 -0.000613 +P 5.80992 8.79165 0.05346 0.004605 0.002633 -0.00045 +P 8.77064 5.81083 5.80425 -0.01239 -0.007226 -0.012627 +P 5.81083 8.77064 5.80425 -0.007226 -0.01239 -0.012627 +P 5.84546 5.84546 8.79891 -0.013256 -0.013256 -0.003607 +P 2.92642 8.78075 8.782 0.001027 0.000313 -0.002593 +P 8.78075 2.92642 8.782 0.000313 0.001027 -0.002593 +P 8.78087 8.78087 2.92743 -0.002974 -0.002974 0.010458 +P 2.93298 0.00444 -0.0099 0.010618 -0.017711 0.002967 +P 0.00444 2.93298 -0.0099 -0.017711 0.010618 0.002967 +P 0.01522 0.01522 2.91861 -0.011073 -0.011073 0.01036 +P 2.92078 0.00377 5.86739 0.005883 -0.005558 -0.009352 +P 0.00377 2.92078 5.86739 -0.005558 0.005883 -0.009352 +P 2.92072 5.84992 11.69739 0.004948 0.012572 0.010865 +P 0.01567 5.8396 2.93803 -0.010498 0.005434 -0.00548 +P 5.84992 2.92072 11.69739 0.012572 0.004948 0.010865 +P 5.8396 0.01567 2.93803 0.005434 -0.010498 -0.00548 +P 2.93228 5.84901 5.86835 0.012526 0.018197 -0.020895 +P 5.84901 2.93228 5.86835 0.018197 0.012526 -0.020895 +P 5.83899 5.83899 2.91699 0.008049 0.008049 0.01769 +P 2.92646 2.92646 8.78468 -0.000802 -0.000802 -0.017252 +P 2.92753 8.78192 2.9283 -0.004952 -0.007416 0.002796 +P 8.78192 2.92753 2.9283 -0.007416 -0.004952 0.002796 +P 2.9267 2.9267 2.92673 0.003943 0.003943 0.017687 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34935205 stress="-2.38513 0.04037 0.00915 0.04037 -2.38513 0.00915 0.00915 0.00915 -1.08004" pbc="T T T" +In 8.78233 8.78233 8.78367 -0.00133 -0.00133 -0.001984 +In 10.31822 10.31822 10.38286 0.004593 0.004593 -0.002535 +In 10.31683 7.24439 7.18441 0.013574 -0.004455 0.006482 +In 7.24439 10.31683 7.18441 -0.004455 0.013574 0.006482 +In 7.24472 7.24472 10.38013 -0.009618 -0.009618 -0.001865 +In 1.45683 10.24269 7.32697 0.0026 -0.001608 0.003687 +In 1.45778 7.31889 10.23728 -0.002436 0.00285 0.000515 +In 10.24269 1.45683 7.32697 -0.001608 0.0026 0.003687 +In 10.25382 7.30745 1.48445 -0.015178 0.01561 -0.003676 +In 7.31889 1.45778 10.23728 0.00285 -0.002436 0.000515 +In 7.30745 10.25382 1.48445 0.01561 -0.015178 -0.003676 +In 10.25363 10.25363 4.37331 -0.014502 -0.014502 0.000441 +In 10.24148 4.39697 10.23649 0.003865 -0.004271 0.003271 +In 4.39697 10.24148 10.23649 -0.004271 0.003865 0.003271 +In 7.30712 7.30712 4.37215 0.018026 0.018026 0.005431 +In 7.31946 4.39692 7.32729 -0.000985 -0.001648 2.3e-5 +In 4.39692 7.31946 7.32729 -0.001648 -0.000985 2.3e-5 +In 1.47393 1.47393 10.24666 0.001469 0.001469 -0.00467 +In 1.49313 10.2582 1.47793 -0.005158 -0.001982 0.015465 +In 10.2582 1.49313 1.47793 -0.001982 -0.005158 0.015465 +In 1.49351 7.30406 4.37832 -0.004317 0.005592 -0.007449 +In 1.47491 4.37909 7.31919 -0.002258 -0.004766 0.005142 +In 7.30406 1.49351 4.37832 0.005592 -0.004317 -0.007449 +In 4.37909 1.47491 7.31919 -0.004766 -0.002258 0.005142 +In 7.30491 4.36056 1.47901 0.001757 0.006619 0.004842 +In 4.36056 7.30491 1.47901 0.006619 0.001757 0.004842 +In 10.25754 4.36147 4.37755 -0.003156 0.006278 -0.003965 +In 4.36147 10.25754 4.37755 0.006278 -0.003156 -0.003965 +In 4.37903 4.37903 10.24639 0.002553 0.002553 -0.002599 +In 1.46716 1.46716 4.39969 0.001208 0.001208 -0.019841 +In 1.46721 4.38729 1.4581 -0.001227 -0.001052 0.014638 +In 4.38729 1.46721 1.4581 -0.001052 -0.001227 0.014638 +In 4.38732 4.38732 4.3987 -0.002995 -0.002995 -0.015555 +P 0.01036 0.01036 8.79752 0.013468 0.013468 -0.005533 +P 0.0431 8.77022 0.0533 9.3e-5 -0.003964 -0.005712 +P 8.77022 0.0431 0.0533 -0.003964 9.3e-5 -0.005712 +P 0.04316 8.7908 5.80511 -0.006747 0.000845 -0.003668 +P 0.01119 5.84286 8.76777 0.007732 -0.007507 0.001912 +P 8.7908 0.04316 5.80511 0.000845 -0.006747 -0.003668 +P 8.79107 5.81146 0.0523 0.001294 0.000887 -0.000803 +P 5.84286 0.01119 8.76777 -0.007507 0.007732 0.001912 +P 5.81146 8.79107 0.0523 0.000887 0.001294 -0.000803 +P 8.77104 5.81199 5.80513 -0.007339 -0.003706 -0.006856 +P 5.81199 8.77104 5.80513 -0.003706 -0.007339 -0.006856 +P 5.84285 5.84285 8.79732 -0.008897 -0.008897 -0.003583 +P 2.92642 8.78082 8.7818 0.001978 -0.000575 0.000994 +P 8.78082 2.92642 8.7818 -0.000575 0.001978 0.000994 +P 8.78063 8.78063 2.92796 0.000127 0.000127 0.006795 +P 2.93425 0.00396 -0.00854 -0.002031 -0.011359 0.002656 +P 0.00396 2.93425 -0.00854 -0.011359 -0.002031 0.002656 +P 0.01445 0.01445 2.91916 -0.012483 -0.012483 0.003352 +P 2.92057 0.00326 5.86575 0.005898 -0.002983 -0.007483 +P 0.00326 2.92057 5.86575 -0.002983 0.005898 -0.007483 +P 2.92042 5.8504 11.69945 0.005939 0.008595 0.004704 +P 0.01486 5.84019 2.93802 -0.012905 0.009393 -0.001784 +P 5.8504 2.92042 11.69945 0.008595 0.005939 0.004704 +P 5.84019 0.01486 2.93802 0.009393 -0.012905 -0.001784 +P 2.93321 5.84987 5.86632 0.003035 0.009775 -0.012475 +P 5.84987 2.93321 5.86632 0.009775 0.003035 -0.012475 +P 5.83969 5.83969 2.91739 0.010315 0.010315 0.011607 +P 2.92655 2.92655 8.7839 -0.000169 -0.000169 -0.008285 +P 2.92688 8.78152 2.92821 -0.001522 -0.001835 0.003197 +P 8.78152 2.92688 2.92821 -0.001835 -0.001522 0.003197 +P 2.92693 2.92693 2.92754 0.000995 0.000995 0.011507 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34933266 stress="-2.31169 -0.03053 -0.02203 -0.03053 -2.31169 -0.02203 -0.02203 -0.02203 -1.18568" pbc="T T T" +In 8.78219 8.78219 8.783 -0.003191 -0.003191 0.002349 +In 10.32117 10.32117 10.37684 0.004619 0.004619 -0.00358 +In 10.3203 7.24209 7.19048 0.00242 -0.012889 0.000744 +In 7.24209 10.3203 7.19048 -0.012889 0.00242 0.000744 +In 7.24177 7.24177 10.37448 -0.008304 -0.008304 -0.002769 +In 1.45742 10.2418 7.32612 0.003396 0.003875 -0.002684 +In 1.45804 7.31974 10.2384 0.003645 -0.008662 -0.002482 +In 10.2418 1.45742 7.32612 0.003875 0.003396 -0.002684 +In 10.25272 7.30855 1.48384 -0.012059 0.010505 -0.005269 +In 7.31974 1.45804 10.2384 -0.008662 0.003645 -0.002482 +In 7.30855 10.25272 1.48384 0.010505 -0.012059 -0.005269 +In 10.25285 10.25285 4.37404 -0.015256 -0.015256 0.008411 +In 10.24096 4.3966 10.2376 0.004467 7.1e-5 -0.000782 +In 4.3966 10.24096 10.2376 7.1e-5 0.004467 -0.000782 +In 7.30796 7.30796 4.37303 0.012437 0.012437 0.010388 +In 7.3204 4.39655 7.32603 -0.007378 -0.001168 0.000644 +In 4.39655 7.3204 7.32603 -0.001168 -0.007378 0.000644 +In 1.47469 1.47469 10.24809 0.007391 0.007391 0.001444 +In 1.49189 10.25731 1.47799 -0.006747 -0.002762 0.006318 +In 10.25731 1.49189 1.47799 -0.002762 -0.006747 0.006318 +In 1.49237 7.30575 4.37875 -0.008936 -0.003062 -0.006746 +In 1.47553 4.37789 7.3174 0.004436 0.001895 -0.004691 +In 7.30575 1.49237 4.37875 -0.003062 -0.008936 -0.006746 +In 4.37789 1.47553 7.3174 0.001895 0.004436 -0.004691 +In 7.30656 4.3616 1.47921 -0.003905 0.010052 0.003762 +In 4.3616 7.30656 1.47921 0.010052 -0.003905 0.003762 +In 10.25576 4.36251 4.37766 0.000987 0.003777 -0.00703 +In 4.36251 10.25576 4.37766 0.003777 0.000987 -0.00703 +In 4.3785 4.3785 10.24848 -0.005085 -0.005085 0.00097 +In 1.46706 1.46706 4.39637 -0.003497 -0.003497 0.003924 +In 1.46718 4.38714 1.46189 -0.004638 0.007161 -0.003159 +In 4.38714 1.46718 1.46189 0.007161 -0.004638 -0.003159 +In 4.38734 4.38734 4.39561 0.007054 0.007054 0.003563 +P 0.01398 0.01398 8.79438 0.008341 0.008341 0.003964 +P 0.04076 8.7701 0.05066 0.004763 0.010531 0.003658 +P 8.7701 0.04076 0.05066 0.010531 0.004763 0.003658 +P 0.04068 8.78958 5.80738 0.002308 0.006902 -0.008646 +P 0.01437 5.83977 8.76937 0.009542 -0.00911 0.005389 +P 8.78958 0.04068 5.80738 0.006902 0.002308 -0.008646 +P 8.79027 5.81363 0.05067 -0.000591 -0.004322 -0.001351 +P 5.83977 0.01437 8.76937 -0.00911 0.009542 0.005389 +P 5.81363 8.79027 0.05067 -0.004322 -0.000591 -0.001351 +P 8.77162 5.81364 5.80639 -0.000327 0.001202 0.001269 +P 5.81364 8.77162 5.80639 0.001202 -0.000327 0.001269 +P 5.83916 5.83916 8.79508 -0.002774 -0.002774 -0.00345 +P 2.92642 8.78091 8.78151 0.003306 -0.00182 0.00604 +P 8.78091 2.92642 8.78151 -0.00182 0.003306 0.00604 +P 8.78028 8.78028 2.92872 0.00451 0.00451 0.001557 +P 2.93604 0.00328 -0.00663 -0.019867 -0.002478 0.002226 +P 0.00328 2.93604 -0.00663 -0.002478 -0.019867 0.002226 +P 0.01336 0.01336 2.91994 -0.014429 -0.014429 -0.006564 +P 2.92028 0.00254 5.86344 0.005974 0.000604 -0.004829 +P 0.00254 2.92028 5.86344 0.000604 0.005974 -0.004829 +P 2.92001 5.85108 11.70236 0.007381 0.003043 -0.004003 +P 0.01373 5.84103 2.938 -0.016275 0.014918 0.003431 +P 5.85108 2.92001 11.70236 0.003043 0.007381 -0.004003 +P 5.84103 0.01373 2.938 0.014918 -0.016275 0.003431 +P 2.93452 5.85109 5.86345 -0.010282 -0.001975 -0.000708 +P 5.85109 2.93452 5.86345 -0.001975 -0.010282 -0.000708 +P 5.84067 5.84067 2.91796 0.013478 0.013478 0.003013 +P 2.92667 2.92667 8.78279 0.000679 0.000679 0.004308 +P 2.92596 8.78094 2.92807 0.003322 0.006006 0.003762 +P 8.78094 2.92596 2.92807 0.006006 0.003322 0.003762 +P 2.92726 2.92726 2.9287 -0.00321 -0.00321 0.002747 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34969359 stress="-2.28186 -0.02059 -0.00458 -0.02059 -2.28186 -0.00458 -0.00458 -0.00458 -1.23646" pbc="T T T" +In 8.78187 8.78187 8.78299 -0.001603 -0.001603 0.001245 +In 10.32247 10.32247 10.37469 0.003752 0.003752 -0.006223 +In 10.32157 7.24027 7.1924 0.004075 -0.005894 0.001405 +In 7.24027 10.32157 7.1924 -0.005894 0.004075 0.001405 +In 7.24015 7.24015 10.37251 -0.00541 -0.00541 -0.002217 +In 1.4579 10.24187 7.32563 0.004113 0.004016 -0.001524 +In 1.45843 7.31925 10.23852 0.002432 -0.002744 0.002201 +In 10.24187 1.4579 7.32563 0.004016 0.004113 -0.001524 +In 10.25135 7.30979 1.4832 -0.00508 0.007523 -0.009628 +In 7.31925 1.45843 10.23852 -0.002744 0.002432 0.002201 +In 7.30979 10.25135 1.4832 0.007523 -0.00508 -0.009628 +In 10.2513 10.2513 4.37499 -0.004884 -0.004884 0.005875 +In 10.24118 4.39649 10.23788 0.00583 -0.004425 0.003352 +In 4.39649 10.24118 10.23788 -0.004425 0.00583 0.003352 +In 7.3093 7.3093 4.3742 0.008157 0.008157 0.008845 +In 7.32005 4.39634 7.3257 -0.004673 -0.003751 -0.000986 +In 4.39634 7.32005 7.3257 -0.003751 -0.004673 -0.000986 +In 1.47556 1.47556 10.24865 0.005576 0.005576 0.002125 +In 1.49093 10.2568 1.47855 -0.003384 -0.001812 0.004868 +In 10.2568 1.49093 1.47855 -0.001812 -0.003384 0.004868 +In 1.49125 7.306 4.3783 -0.004342 -0.000283 -0.004607 +In 1.47611 4.37769 7.31644 0.00448 -0.002585 -0.003767 +In 7.306 1.49125 4.3783 -0.000283 -0.004342 -0.004607 +In 4.37769 1.47611 7.31644 -0.002585 0.00448 -0.003767 +In 7.30672 4.36278 1.4796 -0.000578 0.003271 0.004039 +In 4.36278 7.30672 1.4796 0.003271 -0.000578 0.004039 +In 10.2553 4.36315 4.37709 0.000683 0.003293 -0.001444 +In 4.36315 10.2553 4.37709 0.003293 0.000683 -0.001444 +In 4.3779 4.3779 10.2492 -0.003425 -0.003425 -0.000362 +In 1.46673 1.46673 4.3957 -0.009262 -0.009262 0.0029 +In 1.46677 4.38772 1.46277 -0.007876 0.006262 -0.005931 +In 4.38772 1.46677 1.46277 0.006262 -0.007876 -0.005931 +In 4.38795 4.38795 4.39497 0.00613 0.00613 0.004203 +P 0.01581 0.01581 8.79376 0.005366 0.005366 0.001428 +P 0.04045 8.77097 0.05017 0.003108 0.002174 -0.000886 +P 8.77097 0.04045 0.05017 0.002174 0.003108 -0.000886 +P 0.04013 8.7898 5.80733 0.002383 -0.000186 0.001776 +P 0.01617 5.83804 8.77033 0.006175 -0.00659 0.001737 +P 8.7898 0.04013 5.80733 -0.000186 0.002383 0.001776 +P 8.78997 5.81392 0.05005 -0.000676 -0.001421 -0.003207 +P 5.83804 0.01617 8.77033 -0.00659 0.006175 0.001737 +P 5.81392 8.78997 0.05005 -0.001421 -0.000676 -0.003207 +P 8.77177 5.81425 5.80688 0.001406 -0.003287 0.003878 +P 5.81425 8.77177 5.80688 -0.003287 0.001406 0.003878 +P 5.83779 5.83779 8.7941 -0.004414 -0.004414 -0.000449 +P 2.9267 8.78078 8.78194 0.001816 -0.001361 0.000669 +P 8.78078 2.9267 8.78194 -0.001361 0.001816 0.000669 +P 8.78056 8.78056 2.92908 -0.000188 -0.000188 -0.0014 +P 2.93488 0.00286 -0.00585 -0.009328 0.00017 0.003782 +P 0.00286 2.93488 -0.00585 0.00017 -0.009328 0.003782 +P 0.01178 0.01178 2.91961 -0.009675 -0.009675 0.006328 +P 2.92071 0.00237 5.86232 0.005343 0.001006 -0.001906 +P 0.00237 2.92071 5.86232 0.001006 0.005343 -0.001906 +P 2.92053 5.85155 11.70291 0.005147 -0.000623 0.00026 +P 0.01198 5.84257 2.93829 -0.010349 0.009326 -0.006842 +P 5.85155 2.92053 11.70291 -0.000623 0.005147 0.00026 +P 5.84257 0.01198 2.93829 0.009326 -0.010349 -0.006842 +P 2.93403 5.8513 5.86251 -0.007099 -0.000463 -0.000858 +P 5.8513 2.93403 5.86251 -0.000463 -0.007099 -0.000858 +P 5.84214 5.84214 2.91839 0.010509 0.010509 0.007927 +P 2.92677 2.92677 8.78282 0.001353 0.001353 8.1e-5 +P 2.92596 8.78129 2.92835 0.00339 -0.0009 -0.000299 +P 8.78129 2.92596 2.92835 -0.0009 0.00339 -0.000299 +P 2.92708 2.92708 2.92929 0.000307 0.000307 -0.00247 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34973117 stress="-2.24457 -0.0085 0.01738 -0.0085 -2.24457 0.01738 0.01738 0.01738 -1.30209" pbc="T T T" +In 8.78147 8.78147 8.78299 0.000412 0.000412 -0.0001 +In 10.32413 10.32413 10.37195 0.002748 0.002748 -0.009701 +In 10.32319 7.23796 7.19485 0.006216 0.002808 0.002374 +In 7.23796 10.32319 7.19485 0.002808 0.006216 0.002374 +In 7.23809 7.23809 10.37001 -0.001896 -0.001896 -0.001728 +In 1.4585 10.24195 7.32501 0.00515 0.004258 -0.000159 +In 1.45893 7.31863 10.23869 0.001003 0.004583 0.008125 +In 10.24195 1.4585 7.32501 0.004258 0.00515 -0.000159 +In 10.2496 7.31137 1.48239 0.003603 0.003888 -0.015268 +In 7.31863 1.45893 10.23869 0.004583 0.001003 0.008125 +In 7.31137 10.2496 1.48239 0.003888 0.003603 -0.015268 +In 10.24933 10.24933 4.3762 0.008251 0.008251 0.002754 +In 10.24147 4.39636 10.23823 0.007634 -0.01013 0.008632 +In 4.39636 10.24147 10.23823 -0.01013 0.007634 0.008632 +In 7.31099 7.31099 4.37568 0.002886 0.002886 0.007028 +In 7.31961 4.39607 7.32529 -0.001371 -0.007087 -0.003119 +In 4.39607 7.31961 7.32529 -0.007087 -0.001371 -0.003119 +In 1.47666 1.47666 10.24936 0.003453 0.003453 0.003098 +In 1.4897 10.25615 1.47927 0.000757 -0.000728 0.003174 +In 10.25615 1.4897 1.47927 -0.000728 0.000757 0.003174 +In 1.48983 7.30632 4.37773 0.00131 0.00326 -0.001985 +In 1.47683 4.37743 7.31523 0.004643 -0.008278 -0.002736 +In 7.30632 1.48983 4.37773 0.00326 0.00131 -0.001985 +In 4.37743 1.47683 7.31523 -0.008278 0.004643 -0.002736 +In 7.30694 4.36429 1.48009 0.003636 -0.0051 0.004476 +In 4.36429 7.30694 1.48009 -0.0051 0.003636 0.004476 +In 10.25472 4.36397 4.37636 0.000241 0.002803 0.005515 +In 4.36397 10.25472 4.37636 0.002803 0.000241 0.005515 +In 4.37714 4.37714 10.25012 -0.00148 -0.00148 -0.001914 +In 1.46631 1.46631 4.39484 -0.016663 -0.016663 0.001574 +In 1.46625 4.38844 1.4639 -0.01207 0.005275 -0.009331 +In 4.38844 1.46625 1.4639 0.005275 -0.01207 -0.009331 +In 4.38873 4.38873 4.39416 0.005115 0.005115 0.004997 +P 0.01814 0.01814 8.79297 0.001557 0.001557 -0.001777 +P 0.04006 8.77208 0.04954 0.000962 -0.008404 -0.006614 +P 8.77208 0.04006 0.04954 -0.008404 0.000962 -0.006614 +P 0.03942 8.79008 5.80726 0.002507 -0.009161 0.014985 +P 0.01845 5.83584 8.77155 0.001887 -0.003394 -0.002894 +P 8.79008 0.03942 5.80726 -0.009161 0.002507 0.014985 +P 8.78959 5.81429 0.04927 -0.0008 0.002293 -0.005548 +P 5.83584 0.01845 8.77155 -0.003394 0.001887 -0.002894 +P 5.81429 8.78959 0.04927 0.002293 -0.0008 -0.005548 +P 8.77195 5.81502 5.8075 0.003619 -0.00894 0.007207 +P 5.81502 8.77195 5.8075 -0.00894 0.003619 0.007207 +P 5.83606 5.83606 8.79285 -0.006515 -0.006515 0.003373 +P 2.92706 8.78061 8.78249 -6.8e-5 -0.000795 -0.006141 +P 8.78061 2.92706 8.78249 -0.000795 -6.8e-5 -0.006141 +P 8.78092 8.78092 2.92954 -0.006187 -0.006187 -0.005195 +P 2.93339 0.00233 -0.00487 0.004041 0.00353 0.005697 +P 0.00233 2.93339 -0.00487 0.00353 0.004041 0.005697 +P 0.00977 0.00977 2.91919 -0.00365 -0.00365 0.022647 +P 2.92125 0.00215 5.86089 0.004519 0.001522 0.001831 +P 0.00215 2.92125 5.86089 0.001522 0.004519 0.001831 +P 2.92117 5.85215 11.7036 0.002304 -0.005277 0.005631 +P 0.00975 5.84453 2.93866 -0.002839 0.002239 -0.019838 +P 5.85215 2.92117 11.7036 -0.005277 0.002304 0.005631 +P 5.84453 0.00975 2.93866 0.002239 -0.002839 -0.019838 +P 2.93341 5.85155 5.86132 -0.003052 0.00144 -0.00101 +P 5.85155 2.93341 5.86132 0.00144 -0.003052 -0.00101 +P 5.844 5.844 2.91894 0.006722 0.006722 0.014145 +P 2.92689 2.92689 8.78286 0.002217 0.002217 -0.005256 +P 2.92597 8.78172 2.92871 0.003456 -0.009637 -0.005435 +P 8.78172 2.92597 2.92871 -0.009637 0.003456 -0.005435 +P 2.92686 2.92686 2.93004 0.004775 0.004775 -0.009082 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35002679 stress="-2.2359 -0.01628 -0.01831 -0.01628 -2.2359 -0.01831 -0.01831 -0.01831 -1.2985" pbc="T T T" +In 8.78151 8.78151 8.78297 -0.001588 -0.001588 2.9e-5 +In 10.32442 10.32442 10.3709 0.000973 0.000973 -0.004793 +In 10.32386 7.23826 7.19511 -0.001141 -0.007746 0.007087 +In 7.23826 10.32386 7.19511 -0.007746 -0.001141 0.007087 +In 7.23788 7.23788 10.36982 -0.003628 -0.003628 -0.00721 +In 1.45906 10.24241 7.32499 0.004374 0.001438 0.001224 +In 1.45904 7.31913 10.23956 0.007419 -0.006656 -0.004426 +In 10.24241 1.45906 7.32499 0.001438 0.004374 0.001224 +In 10.24999 7.31179 1.48074 -0.0069 0.002573 -0.007392 +In 7.31913 1.45904 10.23956 -0.006656 0.007419 -0.004426 +In 7.31179 10.24999 1.48074 0.002573 -0.0069 -0.007392 +In 10.25022 10.25022 4.3765 -0.011538 -0.011538 0.013281 +In 10.24229 4.39526 10.23916 -0.00044 -0.002081 -0.003374 +In 4.39526 10.24229 10.23916 -0.002081 -0.00044 -0.003374 +In 7.3113 7.3113 4.37644 0.003935 0.003935 0.013328 +In 7.31946 4.3953 7.32495 -0.004999 -0.002434 0.002392 +In 4.3953 7.31946 7.32495 -0.002434 -0.004999 0.002392 +In 1.47703 1.47703 10.2497 0.002551 0.002551 -0.000447 +In 1.48979 10.25607 1.47961 -0.00438 -0.002697 0.003551 +In 10.25607 1.48979 1.47961 -0.002697 -0.00438 0.003551 +In 1.48997 7.30667 4.37751 -0.006009 -0.00364 -0.005406 +In 1.47733 4.37654 7.31494 0.001944 0.002711 -0.001017 +In 7.30667 1.48997 4.37751 -0.00364 -0.006009 -0.005406 +In 4.37654 1.47733 7.31494 0.002711 0.001944 -0.001017 +In 7.30733 4.36374 1.48058 -0.00621 0.010325 -0.000642 +In 4.36374 7.30733 1.48058 0.010325 -0.00621 -0.000642 +In 10.25474 4.36427 4.37696 0.001759 0.002967 -0.007946 +In 4.36427 10.25474 4.37696 0.002967 0.001759 -0.007946 +In 4.37698 4.37698 10.24991 -0.002184 -0.002184 0.002839 +In 1.46451 1.46451 4.39501 0.00853 0.00853 4.5e-5 +In 1.46495 4.38901 1.46289 0.004232 0.000522 0.002233 +In 4.38901 1.46495 1.46289 0.000522 0.004232 0.002233 +In 4.38929 4.38929 4.3947 8.2e-5 8.2e-5 -0.000853 +P 0.01831 0.01831 8.79278 0.0065 0.0065 -0.000477 +P 0.04017 8.77117 0.04882 0.000911 0.012926 -0.002232 +P 8.77117 0.04017 0.04882 0.012926 0.000911 -0.002232 +P 0.03969 8.78909 5.80888 0.002956 0.003907 -0.00064 +P 0.01866 5.83548 8.77123 0.005484 -0.004444 0.004858 +P 8.78909 0.03969 5.80888 0.003907 0.002956 -0.00064 +P 8.7895 5.81454 0.04867 -0.001409 -0.004568 -0.003099 +P 5.83548 0.01866 8.77123 -0.004444 0.005484 0.004858 +P 5.81454 8.7895 0.04867 -0.004568 -0.001409 -0.003099 +P 8.77234 5.81406 5.80828 0.001008 0.003867 0.006264 +P 5.81406 8.77234 5.80828 0.003867 0.001008 0.006264 +P 5.83535 5.83535 8.79322 -0.001589 -0.001589 -0.005428 +P 2.92706 8.78053 8.78183 -0.000788 0.002324 0.00502 +P 8.78053 2.92706 8.78183 0.002324 -0.000788 0.00502 +P 8.78026 8.78026 2.92898 0.006213 0.006213 -0.001599 +P 2.93383 0.00271 -0.00425 -0.010312 0.00036 0.002764 +P 0.00271 2.93383 -0.00425 0.00036 -0.010312 0.002764 +P 0.00938 0.00938 2.92164 -0.004165 -0.004165 -0.008737 +P 2.92174 0.00232 5.86109 -0.001646 0.000557 -0.003341 +P 0.00232 2.92174 5.86109 0.000557 -0.001646 -0.003341 +P 2.92142 5.85158 11.70421 0.001618 0.000751 -0.001055 +P 0.00945 5.84478 2.93651 -0.005144 0.004573 0.000443 +P 5.85158 2.92142 11.70421 0.000751 0.001618 -0.001055 +P 5.84478 0.00945 2.93651 0.004573 -0.005144 0.000443 +P 2.93308 5.85171 5.86121 -0.004111 -0.00187 -0.002209 +P 5.85171 2.93308 5.86121 -0.00187 -0.004111 -0.002209 +P 5.84473 5.84473 2.92047 0.003608 0.003608 0.000237 +P 2.92713 2.92713 8.78229 -0.000985 -0.000985 0.002965 +P 2.92634 8.78068 2.92812 -6.0e-5 0.007301 0.005318 +P 8.78068 2.92634 2.92812 0.007301 -6.0e-5 0.005318 +P 2.92737 2.92737 2.92906 -0.005833 -0.005833 7.2e-5 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35004161 stress="-2.2336 -0.01524 -0.0129 -0.01524 -2.2336 -0.01291 -0.0129 -0.01291 -1.29562" pbc="T T T" +In 8.78151 8.78151 8.78298 -0.001415 -0.001415 -4.4e-5 +In 10.32438 10.32438 10.37105 0.00126 0.00126 -0.005142 +In 10.32376 7.23822 7.19507 -0.000267 -0.006296 0.006417 +In 7.23822 10.32376 7.19507 -0.006296 -0.000267 0.006417 +In 7.23791 7.23791 10.36984 -0.003324 -0.003324 -0.00648 +In 1.45898 10.24234 7.32499 0.004343 0.001733 0.000984 +In 1.45902 7.31906 10.23944 0.00653 -0.005267 -0.002975 +In 10.24234 1.45898 7.32499 0.001733 0.004343 0.000984 +In 10.24993 7.31173 1.48097 -0.0056 0.002717 -0.008023 +In 7.31906 1.45902 10.23944 -0.005267 0.00653 -0.002975 +In 7.31173 10.24993 1.48097 0.002717 -0.0056 -0.008023 +In 10.25009 10.25009 4.37646 -0.00909 -0.00909 0.011721 +In 10.24217 4.39542 10.23903 0.000428 -0.002854 -0.001995 +In 4.39542 10.24217 10.23903 -0.002854 0.000428 -0.001995 +In 7.31126 7.31126 4.37633 0.003768 0.003768 0.01232 +In 7.31948 4.39541 7.325 -0.00445 -0.002873 0.001697 +In 4.39541 7.31948 7.325 -0.002873 -0.00445 0.001697 +In 1.47698 1.47698 10.24965 0.002599 0.002599 -1.0e-6 +In 1.48977 10.25608 1.47956 -0.003702 -0.002383 0.003539 +In 10.25608 1.48977 1.47956 -0.002383 -0.003702 0.003539 +In 1.48995 7.30662 4.37754 -0.005108 -0.002802 -0.004858 +In 1.47726 4.37666 7.31498 0.002219 0.001383 -0.001222 +In 7.30662 1.48995 4.37754 -0.002802 -0.005108 -0.004858 +In 4.37666 1.47726 7.31498 0.001383 0.002219 -0.001222 +In 7.30727 4.36382 1.48051 -0.00491 0.00836 -2.1e-5 +In 4.36382 7.30727 1.48051 0.00836 -0.00491 -2.1e-5 +In 10.25474 4.36423 4.37687 0.001565 0.002895 -0.006271 +In 4.36423 10.25474 4.37687 0.002895 0.001565 -0.006271 +In 4.377 4.377 10.24994 -0.002041 -0.002041 0.002293 +In 1.46476 1.46476 4.39498 0.005456 0.005456 0.000152 +In 1.46513 4.38893 1.46304 0.002328 0.001049 0.000957 +In 4.38893 1.46513 1.46304 0.001049 0.002328 0.000957 +In 4.38921 4.38921 4.39462 0.00064 0.00064 -0.000216 +P 0.01828 0.01828 8.79281 0.005821 0.005821 -0.000656 +P 0.04015 8.7713 0.04893 0.000939 0.009928 -0.002846 +P 8.7713 0.04015 0.04893 0.009928 0.000939 -0.002846 +P 0.03965 8.78923 5.80865 0.002904 0.002093 0.001565 +P 0.01863 5.83553 8.77128 0.004972 -0.004258 0.003779 +P 8.78923 0.03965 5.80865 0.002093 0.002904 0.001565 +P 8.78952 5.8145 0.04875 -0.001299 -0.003594 -0.003437 +P 5.83553 0.01863 8.77128 -0.004258 0.004972 0.003779 +P 5.8145 8.78952 0.04875 -0.003594 -0.001299 -0.003437 +P 8.77229 5.81419 5.80817 0.001383 0.002073 0.006393 +P 5.81419 8.77229 5.80817 0.002073 0.001383 0.006393 +P 5.83545 5.83545 8.79316 -0.002268 -0.002268 -0.004179 +P 2.92706 8.78054 8.78192 -0.00068 0.001905 0.003429 +P 8.78054 2.92706 8.78192 0.001905 -0.00068 0.003429 +P 8.78035 8.78035 2.92906 0.004502 0.004502 -0.002105 +P 2.93377 0.00266 -0.00434 -0.008254 0.000824 0.003154 +P 0.00266 2.93377 -0.00434 0.000824 -0.008254 0.003154 +P 0.00943 0.00943 2.92129 -0.004069 -0.004069 -0.004308 +P 2.92167 0.00229 5.86106 -0.000782 0.000701 -0.002595 +P 0.00229 2.92167 5.86106 0.000701 -0.000782 -0.002595 +P 2.92139 5.85166 11.70413 0.001707 -9.5e-5 -0.000119 +P 0.00949 5.84474 2.93681 -0.004802 0.004256 -0.002423 +P 5.85166 2.92139 11.70413 -9.5e-5 0.001707 -0.000119 +P 5.84474 0.00949 2.93681 0.004256 -0.004802 -0.002423 +P 2.93313 5.85169 5.86122 -0.003944 -0.001389 -0.002024 +P 5.85169 2.93313 5.86122 -0.001389 -0.003944 -0.002024 +P 5.84463 5.84463 2.92026 0.004044 0.004044 0.002195 +P 2.9271 2.9271 8.78237 -0.000521 -0.000521 0.001819 +P 2.92629 8.78083 2.92821 0.00045 0.004929 0.003804 +P 8.78083 2.92629 2.92821 0.004929 0.00045 0.003804 +P 2.9273 2.9273 2.9292 -0.004367 -0.004367 -0.001185 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35022755 stress="-2.22659 -0.00039 -0.00366 -0.00039 -2.22659 -0.00366 -0.00366 -0.00366 -1.31318" pbc="T T T" +In 8.78137 8.78137 8.78297 -0.000834 -0.000834 0.000148 +In 10.32464 10.32464 10.37008 0.002766 0.002766 -0.007625 +In 10.32401 7.23768 7.19585 0.003347 -0.004943 0.008118 +In 7.23768 10.32401 7.19585 -0.004943 0.003347 0.008118 +In 7.23748 7.23748 10.36909 -0.003693 -0.003693 -0.006808 +In 1.45966 10.24271 7.32509 0.001521 0.001859 0.000906 +In 1.45975 7.31871 10.23949 0.002361 -0.002807 -0.001497 +In 10.24271 1.45966 7.32509 0.001859 0.001521 0.000906 +In 10.24951 7.31219 1.47945 -0.005141 0.00406 -0.006011 +In 7.31871 1.45975 10.23949 -0.002807 0.002361 -0.001497 +In 7.31219 10.24951 1.47945 0.00406 -0.005141 -0.006011 +In 10.2495 10.2495 4.37781 -0.006937 -0.006937 0.008832 +In 10.24256 4.39467 10.2392 0.001941 -0.001879 -0.000889 +In 4.39467 10.24256 10.2392 -0.001879 0.001941 -0.000889 +In 7.31178 7.31178 4.37794 0.006131 0.006131 0.007405 +In 7.31895 4.39479 7.32504 -0.001922 -0.002852 0.001576 +In 4.39479 7.31895 7.32504 -0.002852 -0.001922 0.001576 +In 1.47741 1.47741 10.24979 0.000921 0.000921 4.9e-5 +In 1.48942 10.2558 1.48007 -0.003898 -0.00047 0.003845 +In 10.2558 1.48942 1.48007 -0.00047 -0.003898 0.003845 +In 1.48947 7.30647 4.37694 -0.005397 -0.001142 -0.003826 +In 1.4777 4.37644 7.31473 -0.000738 0.000863 -0.000328 +In 7.30647 1.48947 4.37694 -0.001142 -0.005397 -0.003826 +In 4.37644 1.4777 7.31473 0.000863 -0.000738 -0.000328 +In 7.30692 4.36447 1.48071 -0.002107 0.005599 0.001314 +In 4.36447 7.30692 1.48071 0.005599 -0.002107 0.001314 +In 10.25491 4.36466 4.37646 0.001499 0.003501 -0.003474 +In 4.36466 10.25491 4.37646 0.003501 0.001499 -0.003474 +In 4.37672 4.37672 10.2501 -0.001155 -0.001155 0.001048 +In 1.46459 1.46459 4.39507 0.005018 0.005018 -0.003712 +In 1.46484 4.38928 1.46272 0.003265 -0.001902 0.003399 +In 4.38928 1.46484 1.46272 -0.001902 0.003265 0.003399 +In 4.3895 4.3895 4.39482 -0.003049 -0.003049 -0.004713 +P 0.01896 0.01896 8.79266 0.005113 0.005113 -0.001474 +P 0.04029 8.77197 0.04833 0.001985 0.004999 -0.004379 +P 8.77197 0.04029 0.04833 0.004999 0.001985 -0.004379 +P 0.04007 8.78904 5.80948 0.00062 0.000615 6.6e-5 +P 0.01924 5.83493 8.77154 0.004402 -0.004221 0.005014 +P 8.78904 0.04007 5.80948 0.000615 0.00062 6.6e-5 +P 8.78934 5.81422 0.04815 -0.002045 -0.003092 -0.004227 +P 5.83493 0.01924 8.77154 -0.004221 0.004402 0.005014 +P 5.81422 8.78934 0.04815 -0.003092 -0.002045 -0.004227 +P 8.7726 5.81401 5.80917 0.000538 0.000208 0.002724 +P 5.81401 8.7726 5.80917 0.000208 0.000538 0.002724 +P 5.83492 5.83492 8.79287 -0.002955 -0.002955 -0.003373 +P 2.92698 8.78071 8.78201 0.001024 -0.000158 0.002849 +P 8.78071 2.92698 8.78201 -0.000158 0.001024 0.002849 +P 8.78055 8.78055 2.92861 0.001501 0.001501 0.00196 +P 2.93308 0.0029 -0.00375 -0.005592 -0.002179 0.001454 +P 0.0029 2.93308 -0.00375 -0.002179 -0.005592 0.001454 +P 0.00884 0.00884 2.92185 -0.003737 -0.003737 -0.001698 +P 2.92179 0.00244 5.86087 0.001822 -5.0e-6 -0.003911 +P 0.00244 2.92179 5.86087 -5.0e-6 0.001822 -0.003911 +P 2.92167 5.85141 11.70436 0.002651 0.00215 0.000315 +P 0.00886 5.84529 2.93567 -0.003972 0.003991 2.7e-5 +P 5.85141 2.92167 11.70436 0.00215 0.002651 0.000315 +P 5.84529 0.00886 2.93567 0.003991 -0.003972 2.7e-5 +P 2.93258 5.85161 5.86097 -0.001775 -0.000121 -0.004042 +P 5.85161 2.93258 5.86097 -0.000121 -0.001775 -0.004042 +P 5.84535 5.84535 2.92112 0.002628 0.002628 0.003213 +P 2.92714 2.92714 8.78233 -0.00012 -0.00012 0.001819 +P 2.92649 8.78092 2.92836 0.00117 0.001498 0.001832 +P 8.78092 2.92649 2.92836 0.001498 0.00117 0.001832 +P 2.92705 2.92705 2.92867 -0.00073 -0.00073 0.003217 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026937 stress="-2.19689 0.03711 0.01822 0.03711 -2.19689 0.01822 0.01822 0.01822 -1.35015" pbc="T T T" +In 8.78102 8.78102 8.78294 0.000569 0.000569 0.000611 +In 10.32532 10.32532 10.36747 0.006521 0.006521 -0.01244 +In 10.32468 7.23624 7.19794 0.012248 -0.001133 0.011944 +In 7.23624 10.32468 7.19794 -0.001133 0.012248 0.011944 +In 7.23631 7.23631 10.36705 -0.004224 -0.004224 -0.007248 +In 1.46151 10.24371 7.32535 -0.00704 0.001557 0.000604 +In 1.46172 7.31777 10.23962 -0.009251 0.003562 0.001468 +In 10.24371 1.46151 7.32535 0.001557 -0.00704 0.000604 +In 10.24836 7.31342 1.47536 -0.004065 0.007231 0.001774 +In 7.31777 1.46172 10.23962 0.003562 -0.009251 0.001468 +In 7.31342 10.24836 1.47536 0.007231 -0.004065 0.001774 +In 10.24793 10.24793 4.38145 -0.001738 -0.001738 -0.000151 +In 10.24359 4.39265 10.23967 0.005016 0.002122 0.001129 +In 4.39265 10.24359 10.23967 0.002122 0.005016 0.001129 +In 7.31319 7.31319 4.38226 0.012006 0.012006 -0.007309 +In 7.31753 4.39314 7.32514 0.005421 -0.001619 0.001524 +In 4.39314 7.31753 7.32514 -0.001619 0.005421 0.001524 +In 1.47855 1.47855 10.25016 -0.004083 -0.004083 4.4e-5 +In 1.48846 10.25504 1.48145 -0.004365 0.005058 0.004424 +In 10.25504 1.48846 1.48145 0.005058 -0.004365 0.004424 +In 1.48819 7.30607 4.37533 -0.00618 0.003054 -0.000436 +In 1.47889 4.37584 7.31406 -0.009408 0.000417 0.002425 +In 7.30607 1.48819 4.37533 0.003054 -0.00618 -0.000436 +In 4.37584 1.47889 7.31406 0.000417 -0.009408 0.002425 +In 7.30597 4.36622 1.48124 0.005308 -0.001585 0.004315 +In 4.36622 7.30597 1.48124 -0.001585 0.005308 0.004315 +In 10.25538 4.36581 4.37535 0.00135 0.004555 0.00364 +In 4.36581 10.25538 4.37535 0.004555 0.00135 0.00364 +In 4.37597 4.37597 10.25051 0.001586 0.001586 -0.002127 +In 1.46414 1.46414 4.3953 0.005282 0.005282 -0.01438 +In 1.46405 4.3902 1.46187 0.007089 -0.01054 0.011073 +In 4.3902 1.46405 1.46187 -0.01054 0.007089 0.011073 +In 4.3903 4.3903 4.39536 -0.01372 -0.01372 -0.017421 +P 0.02079 0.02079 8.79226 0.003258 0.003258 -0.003599 +P 0.04067 8.77376 0.04674 0.004747 -0.007992 -0.008362 +P 8.77376 0.04067 0.04674 -0.007992 0.004747 -0.008362 +P 0.04119 8.78854 5.81172 -0.005568 -0.003178 -0.004095 +P 0.02087 5.83332 8.77227 0.002915 -0.004077 0.008281 +P 8.78854 0.04119 5.81172 -0.003178 -0.005568 -0.004095 +P 8.78888 5.81348 0.04651 -0.004031 -0.001745 -0.00628 +P 5.83332 0.02087 8.77227 -0.004077 0.002915 0.008281 +P 5.81348 8.78888 0.04651 -0.001745 -0.004031 -0.00628 +P 8.77342 5.81353 5.81183 -0.0018 -0.004588 -0.007109 +P 5.81353 8.77342 5.81183 -0.004588 -0.0018 -0.007109 +P 5.8335 5.8335 8.7921 -0.004706 -0.004706 -0.001236 +P 2.92678 8.78115 8.78224 0.005647 -0.005673 0.001333 +P 8.78115 2.92678 8.78224 -0.005673 0.005647 0.001333 +P 8.78108 8.78108 2.92739 -0.006356 -0.006356 0.012919 +P 2.93124 0.00356 -0.00218 0.001505 -0.010163 -0.003247 +P 0.00356 2.93124 -0.00218 -0.010163 0.001505 -0.003247 +P 0.00726 0.00726 2.92334 -0.002701 -0.002701 0.004807 +P 2.92211 0.00282 5.86036 0.008796 -0.001758 -0.007423 +P 0.00282 2.92211 5.86036 -0.001758 0.008796 -0.007423 +P 2.92243 5.85075 11.705 0.005246 0.008122 0.00134 +P 0.00716 5.84676 2.93262 -0.001653 0.003244 0.006819 +P 5.85075 2.92243 11.705 0.008122 0.005246 0.00134 +P 5.84676 0.00716 2.93262 0.003244 -0.001653 0.006819 +P 2.9311 5.85139 5.86027 0.004063 0.003226 -0.009358 +P 5.85139 2.9311 5.86027 0.003226 0.004063 -0.009358 +P 5.8473 5.8473 2.92343 -0.001265 -0.001265 0.005606 +P 2.92726 2.92726 8.78222 0.000963 0.000963 0.001967 +P 2.92703 8.78116 2.92879 0.003085 -0.007426 -0.003334 +P 8.78116 2.92703 2.92879 -0.007426 0.003085 -0.003334 +P 2.92639 2.92639 2.92725 0.008862 0.008862 0.015061 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32635501 stress="-2.90351 0.22854 0.01239 0.22854 -2.90351 0.01239 0.01239 0.01239 -0.21418" pbc="T T T" +In 8.78079 8.78079 8.78105 0.001631 0.001631 -0.000461 +In 10.28319 10.28319 10.40867 0.136178 0.136178 0.070332 +In 10.28308 7.27781 7.1517 0.138975 -0.130746 -0.044315 +In 7.27781 10.28308 7.1517 -0.130746 0.138975 -0.044315 +In 7.2781 7.2781 10.40874 -0.133655 -0.133655 0.058898 +In 1.45213 10.24139 7.32562 0.001239 0.003969 0.011567 +In 1.45223 7.31994 10.23509 0.001488 -0.001667 0.002521 +In 10.24139 1.45213 7.32562 0.003969 0.001239 0.011567 +In 10.2536 7.30747 1.48737 -0.012992 0.013529 -0.018858 +In 7.31994 1.45223 10.23509 -0.001667 0.001488 0.002521 +In 7.30747 10.2536 1.48737 0.013529 -0.012992 -0.018858 +In 10.25123 10.25123 4.3716 -0.012841 -0.012841 0.023881 +In 10.24237 4.40007 10.23643 0.009583 -0.011086 0.005606 +In 4.40007 10.24237 10.23643 -0.011086 0.009583 0.005606 +In 7.30987 7.30987 4.37154 0.017591 0.017591 0.020171 +In 7.31871 4.40011 7.32432 -0.008362 -0.010549 0.008747 +In 4.40011 7.31871 7.32432 -0.010549 -0.008362 0.008747 +In 1.46481 1.46481 10.24362 0.003646 0.003646 0.001562 +In 1.5006 10.25291 1.50417 -0.038017 0.038225 -0.08211 +In 10.25291 1.5006 1.50417 0.038225 -0.038017 -0.08211 +In 1.49717 7.30408 4.35949 -0.035397 -0.035189 0.101789 +In 1.46444 4.38991 7.31638 -0.000143 -0.004948 0.020005 +In 7.30408 1.49717 4.35949 -0.035189 -0.035397 0.101789 +In 4.38991 1.46444 7.31638 -0.004948 -0.000143 0.020005 +In 7.30087 4.35927 1.49754 -0.040272 0.041949 -0.098477 +In 4.35927 7.30087 1.49754 0.041949 -0.040272 -0.098477 +In 10.26133 4.3598 4.36385 0.034479 0.038001 0.101931 +In 4.3598 10.26133 4.36385 0.038001 0.034479 0.101931 +In 4.39007 4.39007 10.24406 -0.002941 -0.002941 -0.001057 +In 1.46707 1.46707 4.39664 0.02147 0.02147 0.020258 +In 1.46518 4.39 1.45991 0.017956 -0.016759 -0.027363 +In 4.39 1.46518 1.45991 -0.016759 0.017956 -0.027363 +In 4.38778 4.38778 4.39591 -0.022512 -0.022512 0.022456 +P 11.69273 11.69273 8.80705 0.026909 0.026909 -0.004781 +P 0.0522 8.77095 0.06897 -0.010003 -0.014835 -0.011505 +P 8.77095 0.0522 0.06897 -0.014835 -0.010003 -0.011505 +P 0.05153 8.79012 5.78622 -0.018142 0.018607 0.038769 +P 11.69257 5.86872 8.75509 0.020316 -0.026671 0.000388 +P 8.79012 0.05153 5.78622 0.018607 -0.018142 0.038769 +P 8.79027 5.80206 0.06824 0.021872 0.016797 -0.022813 +P 5.86872 11.69257 8.75509 -0.026671 0.020316 0.000388 +P 5.80206 8.79027 0.06824 0.016797 0.021872 -0.022813 +P 8.77133 5.80289 5.78696 -0.030826 0.01824 0.043542 +P 5.80289 8.77133 5.78696 0.01824 -0.030826 0.043542 +P 5.86858 5.86858 8.80681 -0.023124 -0.023124 -0.012618 +P 2.92604 8.78066 8.78081 0.009491 -0.000322 -0.005887 +P 8.78066 2.92604 8.78081 -0.000322 0.009491 -0.005887 +P 8.78069 8.78069 2.92985 -0.001705 -0.001705 -0.021507 +P 2.93015 -0.00053 0.00023 0.011585 -0.007021 -0.038667 +P -0.00053 2.93015 0.00023 -0.007021 0.011585 -0.038667 +P 0.01028 0.01028 2.93064 0.025266 0.025266 -0.051665 +P 2.92178 11.7054 5.85913 -0.01336 0.029122 0.039496 +P 11.7054 2.92178 5.85913 0.029122 -0.01336 0.039496 +P 2.92167 5.85621 11.70317 -0.002528 -0.014795 -0.019403 +P 0.01253 5.84191 2.93873 0.016161 -0.00382 -0.052492 +P 5.85621 2.92167 11.70317 -0.014795 -0.002528 -0.019403 +P 5.84191 0.01253 2.93873 -0.00382 0.016161 -0.052492 +P 2.92964 5.85353 5.85491 0.024367 -0.004419 0.062552 +P 5.85353 2.92964 5.85491 -0.004419 0.024367 0.062552 +P 5.84334 5.84334 2.92949 -0.020269 -0.020269 -0.035461 +P 2.9285 2.9285 8.78038 -0.010822 -0.010822 0.000676 +P 2.93854 8.77621 2.93866 -0.058218 0.031378 -0.065677 +P 8.77621 2.93854 2.93866 0.031378 -0.058218 -0.065677 +P 2.92852 2.92852 2.92558 -0.011065 -0.011065 0.010623 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35033252 stress="-2.1901 0.03303 0.01723 0.03303 -2.1901 0.01724 0.01723 0.01724 -1.364" pbc="T T T" +In 8.78097 8.78097 8.78295 0.000431 0.000431 0.000261 +In 10.32561 10.32561 10.36666 0.006562 0.006562 -0.011526 +In 10.3251 7.23593 7.19863 0.011145 -0.001984 0.01117 +In 7.23593 10.3251 7.19863 -0.001984 0.011145 0.01117 +In 7.23599 7.23599 10.36648 -0.004466 -0.004466 -0.007561 +In 1.4617 10.24395 7.32541 -0.006139 0.000369 -0.000702 +In 1.46188 7.31767 10.23968 -0.008164 0.00318 0.001551 +In 10.24395 1.4617 7.32541 0.000369 -0.006139 -0.000702 +In 10.24804 7.31383 1.4746 -0.003699 0.005821 0.002391 +In 7.31767 1.46188 10.23968 0.00318 -0.008164 0.001551 +In 7.31383 10.24804 1.4746 0.005821 -0.003699 0.002391 +In 10.24758 10.24758 4.38216 -0.001098 -0.001098 -0.00104 +In 10.24391 4.3923 10.23979 0.003411 0.002804 0.001206 +In 4.3923 10.24391 10.23979 0.002804 0.003411 0.001206 +In 7.31375 7.31375 4.38294 0.009162 0.009162 -0.00722 +In 7.31738 4.39277 7.3252 0.004959 -0.000612 7.7e-5 +In 4.39277 7.31738 7.3252 -0.000612 0.004959 7.7e-5 +In 1.47868 1.47868 10.25023 -0.003655 -0.003655 0.000721 +In 1.48818 10.25501 1.48183 -0.003546 0.003661 0.003663 +In 10.25501 1.48818 1.48183 0.003661 -0.003546 0.003663 +In 1.48779 7.30607 4.37501 -0.00464 0.00342 0.000313 +In 1.4789 4.37573 7.31398 -0.007935 0.001 0.001637 +In 7.30607 1.48779 4.37501 0.00342 -0.00464 0.000313 +In 4.37573 1.4789 7.31398 0.001 -0.007935 0.001637 +In 7.30591 4.36652 1.48144 0.005056 -0.001157 0.004131 +In 4.36652 7.30591 1.48144 -0.001157 0.005056 0.004131 +In 10.25551 4.36614 4.37521 -1.8e-5 0.003946 0.003138 +In 4.36614 10.25551 4.37521 0.003946 -1.8e-5 0.003138 +In 4.37586 4.37586 10.25055 0.001756 0.001756 -0.001252 +In 1.46418 1.46418 4.39501 0.004478 0.004478 -0.012354 +In 1.46406 4.39014 1.46197 0.006443 -0.009172 0.009894 +In 4.39014 1.46406 1.46197 -0.009172 0.006443 0.009894 +In 4.39013 4.39013 4.39506 -0.01125 -0.01125 -0.014652 +P 0.02123 0.02123 8.7921 0.003009 0.003009 -0.004104 +P 0.04086 8.77393 0.04623 0.002842 -0.006822 -0.006901 +P 8.77393 0.04086 0.04623 -0.006822 0.002842 -0.006901 +P 0.04128 8.78837 5.81206 -0.005981 -0.002742 -0.003636 +P 0.02125 5.83291 8.7726 0.002872 -0.003774 0.008114 +P 8.78837 0.04128 5.81206 -0.002742 -0.005981 -0.003636 +P 8.7887 5.8133 0.04604 -0.003395 -0.000243 -0.005339 +P 5.83291 0.02125 8.7726 -0.003774 0.002872 0.008114 +P 5.8133 8.7887 0.04604 -0.000243 -0.003395 -0.005339 +P 8.77354 5.81333 5.81219 -0.001126 -0.002515 -0.006179 +P 5.81333 8.77354 5.81219 -0.002515 -0.001126 -0.006179 +P 5.83311 5.83311 8.79192 -0.004383 -0.004383 -0.002183 +P 2.92688 8.7811 8.78232 0.004231 -0.004451 0.001149 +P 8.7811 2.92688 8.78232 -0.004451 0.004231 0.001149 +P 8.78103 8.78103 2.92746 -0.004936 -0.004936 0.011227 +P 2.93091 0.00345 -0.00195 0.001963 -0.008625 -0.00225 +P 0.00345 2.93091 -0.00195 -0.008625 0.001963 -0.00225 +P 0.00688 0.00688 2.92375 -0.002219 -0.002219 0.005621 +P 2.92238 0.00285 5.86008 0.006773 -0.001664 -0.007134 +P 0.00285 2.92238 5.86008 -0.001664 0.006773 -0.007134 +P 2.9227 5.85081 11.70516 0.003812 0.007166 0.001889 +P 0.00679 5.84712 2.93218 -0.001206 0.002423 0.005594 +P 5.85081 2.9227 11.70516 0.007166 0.003812 0.001889 +P 5.84712 0.00679 2.93218 0.002423 -0.001206 0.005594 +P 2.9309 5.85142 5.85992 0.003786 0.002491 -0.00861 +P 5.85142 2.9309 5.85992 0.002491 0.003786 -0.00861 +P 5.84765 5.84765 2.92402 -0.001318 -0.001318 0.005177 +P 2.92731 2.92731 8.78224 0.000392 0.000392 0.001287 +P 2.92721 8.78103 2.92879 0.002026 -0.005931 -0.002814 +P 8.78103 2.92721 2.92879 -0.005931 0.002026 -0.002814 +P 2.92647 2.92647 2.92732 0.007474 0.007474 0.012894 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35037933 stress="-2.16997 0.02152 0.01512 0.02152 -2.16997 0.01512 0.01512 0.01512 -1.40672" pbc="T T T" +In 8.7808 8.7808 8.78298 1.0e-5 1.0e-5 -0.000847 +In 10.32647 10.32647 10.36426 0.006587 0.006587 -0.008533 +In 10.32635 7.23501 7.20071 0.007726 -0.004429 0.008694 +In 7.23501 10.32635 7.20071 -0.004429 0.007726 0.008694 +In 7.235 7.235 10.36478 -0.005074 -0.005074 -0.008326 +In 1.46229 10.24464 7.32561 -0.00358 -0.003362 -0.004709 +In 1.46239 7.31737 10.23986 -0.005043 0.00212 0.001812 +In 10.24464 1.46229 7.32561 -0.003362 -0.00358 -0.004709 +In 10.24707 7.31506 1.47231 -0.002507 0.001472 0.004435 +In 7.31737 1.46239 10.23986 0.00212 -0.005043 0.001812 +In 7.31506 10.24707 1.47231 0.001472 -0.002507 0.004435 +In 10.24652 10.24652 4.38429 0.000958 0.000958 -0.003916 +In 10.24487 4.39126 10.24015 -0.001476 0.004935 0.001442 +In 4.39126 10.24487 10.24015 0.004935 -0.001476 0.001442 +In 7.31542 7.31542 4.38496 0.000482 0.000482 -0.007082 +In 7.31692 4.39168 7.32537 0.003653 0.002597 -0.004339 +In 4.39168 7.31692 7.32537 0.002597 0.003653 -0.004339 +In 1.47907 1.47907 10.25046 -0.002392 -0.002392 0.002758 +In 1.48731 10.25492 1.48295 -0.000898 -0.000566 0.001201 +In 10.25492 1.48731 1.48295 -0.000566 -0.000898 0.001201 +In 1.4866 7.30604 4.37403 0.000193 0.004537 0.002706 +In 1.47893 4.37541 7.31376 -0.003491 0.002834 -0.000747 +In 7.30604 1.4866 4.37403 0.004537 0.000193 0.002706 +In 4.37541 1.47893 7.31376 0.002834 -0.003491 -0.000747 +In 7.30572 4.36744 1.48206 0.004365 -9.3e-5 0.003472 +In 4.36744 7.30572 1.48206 -9.3e-5 0.004365 0.003472 +In 10.25588 4.36714 4.37482 -0.004169 0.002062 0.001677 +In 4.36714 10.25588 4.37482 0.002062 -0.004169 0.001677 +In 4.37553 4.37553 10.25064 0.002282 0.002282 0.001394 +In 1.46428 1.46428 4.39414 0.002021 0.002021 -0.006062 +In 1.4641 4.38995 1.46225 0.004454 -0.005028 0.006349 +In 4.38995 1.4641 1.46225 -0.005028 0.004454 0.006349 +In 4.38964 4.38964 4.39415 -0.003698 -0.003698 -0.006124 +P 0.02253 0.02253 8.79161 0.002187 0.002187 -0.005567 +P 0.04141 8.77443 0.0447 -0.002895 -0.003379 -0.00248 +P 8.77443 0.04141 0.0447 -0.003379 -0.002895 -0.00248 +P 0.04154 8.78785 5.81309 -0.007233 -0.001427 -0.002317 +P 0.02242 5.83168 8.7736 0.002698 -0.002822 0.007525 +P 8.78785 0.04154 5.81309 -0.001427 -0.007233 -0.002317 +P 8.78814 5.81274 0.04464 -0.001479 0.004269 -0.002455 +P 5.83168 0.02242 8.7736 -0.002822 0.002698 0.007525 +P 5.81274 8.78814 0.04464 0.004269 -0.001479 -0.002455 +P 8.7739 5.81272 5.81326 0.000867 0.003699 -0.003452 +P 5.81272 8.7739 5.81326 0.003699 0.000867 -0.003452 +P 5.83195 5.83195 8.79137 -0.003368 -0.003368 -0.004924 +P 2.92715 8.78096 8.78255 -7.0e-6 -0.000801 0.0006 +P 8.78096 2.92715 8.78255 -0.000801 -7.0e-6 0.0006 +P 8.7809 8.7809 2.92765 -0.000702 -0.000702 0.006169 +P 2.92993 0.00312 -0.00125 0.003365 -0.003997 0.000671 +P 0.00312 2.92993 -0.00125 -0.003997 0.003365 0.000671 +P 0.00576 0.00576 2.92496 -0.000687 -0.000687 0.007958 +P 2.92319 0.00295 5.85926 0.000721 -0.001383 -0.00621 +P 0.00295 2.92319 5.85926 -0.001383 0.000721 -0.00621 +P 2.92351 5.851 11.70563 -0.000497 0.004292 0.003483 +P 0.00568 5.84821 2.93086 0.000205 -0.000118 0.002063 +P 5.851 2.92351 11.70563 0.004292 -0.000497 0.003483 +P 5.84821 0.00568 2.93086 -0.000118 0.000205 0.002063 +P 2.93032 5.85152 5.85886 0.002949 0.000294 -0.006313 +P 5.85152 2.93032 5.85886 0.000294 0.002949 -0.006313 +P 5.8487 5.8487 2.92577 -0.001586 -0.001586 0.003737 +P 2.92744 2.92744 8.78231 -0.001333 -0.001333 -0.000736 +P 2.92774 8.78065 2.92881 -0.001186 -0.001452 -0.001267 +P 8.78065 2.92774 2.92881 -0.001452 -0.001186 -0.001267 +P 2.9267 2.9267 2.92754 0.003325 0.003325 0.006421 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3504279 stress="-2.16461 0.01546 0.00962 0.01546 -2.16461 0.00962 0.00962 0.00962 -1.40859" pbc="T T T" +In 8.78081 8.78081 8.78295 -3.0e-5 -3.0e-5 -0.000969 +In 10.32668 10.32668 10.36403 0.005752 0.005752 -0.007742 +In 10.32659 7.23488 7.20095 0.006205 -0.004481 0.008425 +In 7.23488 10.32659 7.20095 -0.004481 0.006205 0.008425 +In 7.23485 7.23485 10.36453 -0.004711 -0.004711 -0.008473 +In 1.46213 10.24449 7.32542 -0.002179 -0.002812 -0.004649 +In 1.46218 7.31746 10.23992 -0.002758 0.001627 0.001956 +In 10.24449 1.46213 7.32542 -0.002812 -0.002179 -0.004649 +In 10.24702 7.31507 1.47257 -0.002117 0.000959 0.003529 +In 7.31746 1.46218 10.23992 0.001627 -0.002758 0.001956 +In 7.31507 10.24702 1.47257 0.000959 -0.002117 0.003529 +In 10.2466 10.2466 4.38406 -2.5e-5 -2.5e-5 -0.002072 +In 10.24478 4.39149 10.24019 -0.002145 0.003423 0.001509 +In 4.39149 10.24478 10.24019 0.003423 -0.002145 0.001509 +In 7.31537 7.31537 4.38462 0.000191 0.000191 -0.004687 +In 7.31708 4.39182 7.3252 0.002995 0.001551 -0.004141 +In 4.39182 7.31708 7.3252 0.001551 0.002995 -0.004141 +In 1.47897 1.47897 10.25055 -0.001582 -0.001582 0.002672 +In 1.48731 10.2549 1.48295 -0.001797 -0.000519 0.000758 +In 10.2549 1.48731 1.48295 -0.000519 -0.001797 0.000758 +In 1.48666 7.30621 4.37417 -0.000643 0.003292 0.001797 +In 1.4788 4.37553 7.31374 -0.002277 0.001846 -0.001307 +In 7.30621 1.48666 4.37417 0.003292 -0.000643 0.001797 +In 4.37553 1.4788 7.31374 0.001846 -0.002277 -0.001307 +In 7.30589 4.3674 1.48216 0.003311 0.001026 0.002486 +In 4.3674 7.30589 1.48216 0.001026 0.003311 0.002486 +In 10.25571 4.36718 4.3749 -0.003356 0.001792 0.000461 +In 4.36718 10.25571 4.3749 0.001792 -0.003356 0.000461 +In 4.37563 4.37563 10.25069 0.001072 0.001072 0.001835 +In 1.46435 1.46435 4.39394 0.00195 0.00195 -0.003961 +In 1.46426 4.38977 1.46247 0.003251 -0.003236 0.004771 +In 4.38977 1.46426 1.46247 -0.003236 0.003251 0.004771 +In 4.38952 4.38952 4.39396 -0.002264 -0.002264 -0.004078 +P 0.02256 0.02256 8.79142 0.002667 0.002667 -0.005661 +P 0.04128 8.77428 0.04467 -0.00353 -0.001101 -0.001445 +P 8.77428 0.04128 0.04467 -0.001101 -0.00353 -0.001445 +P 0.04126 8.78781 5.81296 -0.006185 -0.001431 -0.001513 +P 0.02247 5.83162 8.77385 0.003064 -0.00297 0.005942 +P 8.78781 0.04126 5.81296 -0.001431 -0.006185 -0.001513 +P 8.78811 5.81292 0.04461 -0.001978 0.004085 -0.001516 +P 5.83162 0.02247 8.77385 -0.00297 0.003064 0.005942 +P 5.81292 8.78811 0.04461 0.004085 -0.001978 -0.001516 +P 8.77392 5.81288 5.81309 0.00105 0.00457 -0.001905 +P 5.81288 8.77392 5.81309 0.00457 0.00105 -0.001905 +P 5.83187 5.83187 8.79121 -0.00318 -0.00318 -0.00528 +P 2.92714 8.78094 8.78256 -2.4e-5 -0.000529 0.000208 +P 8.78094 2.92714 8.78256 -0.000529 -2.4e-5 0.000208 +P 8.78088 8.78088 2.92787 -0.000153 -0.000153 0.004206 +P 2.93009 0.00298 -0.00125 0.002305 -0.002805 0.001163 +P 0.00298 2.93009 -0.00125 -0.002805 0.002305 0.001163 +P 0.00578 0.00578 2.92521 -0.000275 -0.000275 0.004187 +P 2.92318 0.00289 5.85906 0.000473 -0.001234 -0.00471 +P 0.00289 2.92318 5.85906 -0.001234 0.000473 -0.00471 +P 2.92346 5.85115 11.70574 -0.000313 0.003178 0.003068 +P 0.00573 5.84816 2.93099 0.000359 6.0e-5 0.002064 +P 5.85115 2.92346 11.70574 0.003178 -0.000313 0.003068 +P 5.84816 0.00573 2.93099 6.0e-5 0.000359 0.002064 +P 2.93045 5.85152 5.85866 0.002046 0.000307 -0.004483 +P 5.85152 2.93045 5.85866 0.000307 0.002046 -0.004483 +P 5.8486 5.8486 2.92584 -0.001305 -0.001305 0.001736 +P 2.92739 2.92739 8.78228 -0.000926 -0.000926 -0.000445 +P 2.92768 8.78061 2.92876 -0.001018 -0.00038 -0.00036 +P 8.78061 2.92768 2.92876 -0.00038 -0.001018 -0.00036 +P 2.92682 2.92682 2.92777 0.001857 0.001857 0.004511 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35045821 stress="-2.15807 -0.00288 -0.00653 -0.00288 -2.15807 -0.00653 -0.00653 -0.00653 -1.4242" pbc="T T T" +In 8.78083 8.78083 8.78285 -0.000187 -0.000187 -0.001336 +In 10.32731 10.32731 10.36337 0.002582 0.002582 -0.004461 +In 10.3273 7.23449 7.20167 0.000892 -0.004177 0.006764 +In 7.23449 10.3273 7.20167 -0.004177 0.000892 0.006764 +In 7.2344 7.2344 10.3638 -0.003096 -0.003096 -0.007957 +In 1.46166 10.24403 7.32487 0.002031 -0.001189 -0.00411 +In 1.46155 7.31773 10.24011 0.004312 0.000179 0.002194 +In 10.24403 1.46166 7.32487 -0.001189 0.002031 -0.00411 +In 10.24685 7.31509 1.47334 -0.000536 -0.000879 0.000521 +In 7.31773 1.46155 10.24011 0.000179 0.004312 0.002194 +In 7.31509 10.24685 1.47334 -0.000879 -0.000536 0.000521 +In 10.24684 10.24684 4.38336 -0.002782 -0.002782 0.003457 +In 10.2445 4.39217 10.24031 -0.004138 -0.001401 0.001545 +In 4.39217 10.2445 10.24031 -0.001401 -0.004138 0.001545 +In 7.31522 7.31522 4.38358 -0.000962 -0.000962 0.002972 +In 7.31754 4.39225 7.32469 0.000904 -0.001391 -0.003179 +In 4.39225 7.31754 7.32469 -0.001391 0.000904 -0.003179 +In 1.47865 1.47865 10.25083 0.001082 0.001082 0.002026 +In 1.48731 10.25485 1.48295 -0.004026 -0.000263 -0.001169 +In 10.25485 1.48731 1.48295 -0.000263 -0.004026 -0.001169 +In 1.48682 7.30673 4.37459 -0.002633 -0.000929 -0.000816 +In 1.4784 4.37589 7.31368 0.001855 -0.001339 -0.002852 +In 7.30673 1.48682 4.37459 -0.000929 -0.002633 -0.000816 +In 4.37589 1.4784 7.31368 -0.001339 0.001855 -0.002852 +In 7.3064 4.36728 1.48248 -0.000146 0.003822 -0.001115 +In 4.36728 7.3064 1.48248 0.003822 -0.000146 -0.001115 +In 10.2552 4.36729 4.37513 -0.000491 0.000638 -0.003317 +In 4.36729 10.2552 4.37513 0.000638 -0.000491 -0.003317 +In 4.37592 4.37592 10.25084 -0.002876 -0.002876 0.002994 +In 1.46457 1.46457 4.39337 0.001469 0.001469 0.00345 +In 1.46476 4.38923 1.46315 -0.000752 0.002521 -0.000372 +In 4.38923 1.46476 1.46315 0.002521 -0.000752 -0.000372 +In 4.38916 4.38916 4.39338 0.002722 0.002722 0.003215 +P 0.02265 0.02265 8.79086 0.004081 0.004081 -0.005962 +P 0.04089 8.77384 0.04458 -0.005402 0.005838 0.001638 +P 8.77384 0.04089 0.04458 0.005838 -0.005402 0.001638 +P 0.04042 8.78772 5.81258 -0.002905 -0.001433 0.000973 +P 0.02263 5.83146 8.77457 0.004148 -0.00339 0.001268 +P 8.78772 0.04042 5.81258 -0.001433 -0.002905 0.000973 +P 8.78801 5.81347 0.0445 -0.003489 0.003459 0.001295 +P 5.83146 0.02263 8.77457 -0.00339 0.004148 0.001268 +P 5.81347 8.78801 0.0445 0.003459 -0.003489 0.001295 +P 8.77397 5.81337 5.81257 0.001588 0.007081 0.002837 +P 5.81337 8.77397 5.81257 0.007081 0.001588 0.002837 +P 5.83163 5.83163 8.79072 -0.002595 -0.002595 -0.006419 +P 2.92711 8.78087 8.7826 -9.3e-5 0.000325 -0.000957 +P 8.78087 2.92711 8.7826 0.000325 -9.3e-5 -0.000957 +P 8.78082 8.78082 2.92854 0.001537 0.001537 -0.001777 +P 2.93059 0.00257 -0.00126 -0.00096 0.000762 0.002794 +P 0.00257 2.93059 -0.00126 0.000762 -0.00096 0.002794 +P 0.00584 0.00584 2.92596 0.000856 0.000856 -0.006964 +P 2.92316 0.00273 5.85846 -0.000316 -0.000842 -0.000292 +P 0.00273 2.92316 5.85846 -0.000842 -0.000316 -0.000292 +P 2.92331 5.85161 11.70608 0.000243 -0.000148 0.001929 +P 0.00589 5.84802 2.93138 0.000702 0.000655 0.001944 +P 5.85161 2.92331 11.70608 -0.000148 0.000243 0.001929 +P 5.84802 0.00589 2.93138 0.000655 0.000702 0.001944 +P 2.93085 5.85154 5.85808 -0.00069 0.0004 0.000919 +P 5.85154 2.93085 5.85808 0.0004 -0.00069 0.000919 +P 5.8483 5.8483 2.92605 -0.000349 -0.000349 -0.004079 +P 2.92722 2.92722 8.78219 0.000304 0.000304 0.000397 +P 2.92748 8.78049 2.92862 -0.000464 0.002879 0.002434 +P 8.78049 2.92748 2.92862 0.002879 -0.000464 0.002434 +P 2.92716 2.92716 2.92847 -0.002598 -0.002598 -0.001307 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35048011 stress="-2.1507 -0.00076 -0.00051 -0.00076 -2.1507 -0.00051 -0.00051 -0.00051 -1.43347" pbc="T T T" +In 8.78082 8.78082 8.78275 0.000224 0.000224 -0.000559 +In 10.3276 10.3276 10.36296 0.002704 0.002704 -0.006356 +In 10.32751 7.23416 7.20223 0.001984 -0.002895 0.006968 +In 7.23416 10.32751 7.20223 -0.002895 0.001984 0.006968 +In 7.23412 7.23412 10.36317 -0.002863 -0.002863 -0.007842 +In 1.46168 10.24386 7.32451 0.001483 -0.001079 -0.003187 +In 1.46168 7.3178 10.24028 0.002344 0.001308 0.002777 +In 10.24386 1.46168 7.32451 -0.001079 0.001483 -0.003187 +In 10.24679 7.31504 1.47354 2.0e-6 -0.000494 0.000419 +In 7.3178 1.46168 10.24028 0.001308 0.002344 0.002777 +In 7.31504 10.24679 1.47354 -0.000494 2.0e-6 0.000419 +In 10.24672 10.24672 4.38342 -0.000781 -0.000781 0.001257 +In 10.24419 4.39223 10.24042 -0.002614 -0.001427 0.002176 +In 4.39223 10.24419 10.24042 -0.001427 -0.002614 0.002176 +In 7.31513 7.31513 4.38353 -0.000261 -0.000261 0.000959 +In 7.3177 4.39225 7.32439 0.00137 -0.001014 -0.002753 +In 4.39225 7.3177 7.32439 -0.001014 0.00137 -0.002753 +In 1.47865 1.47865 10.25101 0.001103 0.001103 0.001312 +In 1.48707 10.25482 1.48288 -0.002317 -0.000168 -0.000877 +In 10.25482 1.48707 1.48288 -0.000168 -0.002317 -0.000877 +In 1.4867 7.30678 4.37463 -0.001693 -0.000225 -0.000103 +In 1.47843 4.37588 7.3135 0.001831 -0.002161 -0.001869 +In 7.30678 1.4867 4.37463 -0.000225 -0.001693 -0.000103 +In 4.37588 1.47843 7.3135 -0.002161 0.001831 -0.001869 +In 7.3065 4.36748 1.48248 0.00075 0.0015 -0.000336 +In 4.36748 7.3065 1.48248 0.0015 0.00075 -0.000336 +In 10.25506 4.36735 4.37498 -0.000395 0.00146 -0.000947 +In 4.36735 10.25506 4.37498 0.00146 -0.000395 -0.000947 +In 4.37581 4.37581 10.25105 -0.001902 -0.001902 0.001512 +In 1.4647 1.4647 4.39345 -0.00041 -0.00041 0.00197 +In 1.46482 4.38926 1.46327 -0.001331 0.002103 -0.000215 +In 4.38926 1.46482 1.46327 0.002103 -0.001331 -0.000215 +In 4.38925 4.38925 4.39345 0.001604 0.001604 0.001654 +P 0.02291 0.02291 8.79038 0.003689 0.003689 -0.004551 +P 0.04049 8.7741 0.04466 -0.003337 0.002818 -0.000272 +P 8.7741 0.04049 0.04466 0.002818 -0.003337 -0.000272 +P 0.04006 8.78761 5.81255 -0.001654 -0.002302 0.00226 +P 0.02292 5.83122 8.7748 0.003897 -0.003641 0.001659 +P 8.78761 0.04006 5.81255 -0.002302 -0.001654 0.00226 +P 8.78778 5.81379 0.04456 -0.002497 0.00277 -0.000179 +P 5.83122 0.02292 8.7748 -0.003641 0.003897 0.001659 +P 5.81379 8.78778 0.04456 0.00277 -0.002497 -0.000179 +P 8.77408 5.8139 5.81263 0.001971 0.003243 0.002309 +P 5.8139 8.77408 5.81263 0.003243 0.001971 0.002309 +P 5.83143 5.83143 8.79024 -0.003763 -0.003763 -0.00429 +P 2.92709 8.78087 8.78255 -2.8e-5 3.0e-5 -0.00147 +P 8.78087 2.92709 8.78255 3.0e-5 -2.8e-5 -0.00147 +P 8.78089 8.78089 2.92858 -7.6e-5 -7.6e-5 -0.001281 +P 2.93064 0.00253 -0.0011 -0.000644 0.000139 0.0019 +P 0.00253 2.93064 -0.0011 0.000139 -0.000644 0.0019 +P 0.0059 0.0059 2.9257 0.000163 0.000163 -0.002269 +P 2.92314 0.00264 5.85832 0.001085 -0.000818 -0.000253 +P 0.00264 2.92314 5.85832 -0.000818 0.001085 -0.000253 +P 2.92329 5.8517 11.70626 0.001125 -0.000335 0.00178 +P 0.00596 5.84803 2.93158 6.0e-6 0.000724 -7.0e-6 +P 5.8517 2.92329 11.70626 -0.000335 0.001125 0.00178 +P 5.84803 0.00596 2.93158 0.000724 6.0e-6 -7.0e-6 +P 2.9309 5.85157 5.85801 -0.001427 0.000939 0.000508 +P 5.85157 2.9309 5.85801 0.000939 -0.001427 0.000508 +P 5.84821 5.84821 2.92585 0.000494 0.000494 -0.001748 +P 2.9272 2.9272 8.78219 0.000151 0.000151 9.5e-5 +P 2.92741 8.78064 2.92873 -0.000556 0.000886 0.000354 +P 8.78064 2.92741 2.92873 0.000886 -0.000556 0.000354 +P 2.92708 2.92708 2.92854 -0.000793 -0.000793 -0.001141 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35042097 stress="-2.13239 0.0052 0.01587 0.0052 -2.13239 0.01587 0.01587 0.01587 -1.4637" pbc="T T T" +In 8.78081 8.78081 8.78246 0.001425 0.001425 0.001821 +In 10.32844 10.32844 10.36178 0.002516 0.002516 -0.011086 +In 10.32811 7.2332 7.20385 0.004549 0.001197 0.006994 +In 7.2332 10.32811 7.20385 0.001197 0.004549 0.006994 +In 7.23331 7.23331 10.36135 -0.001705 -0.001705 -0.006684 +In 1.46174 10.24337 7.32346 0.000326 -0.00019 0.000251 +In 1.46204 7.318 10.24077 -0.002736 0.004234 0.004146 +In 10.24337 1.46174 7.32346 -0.00019 0.000326 0.000251 +In 10.24659 7.3149 1.47411 0.001862 0.000726 -0.000994 +In 7.318 1.46204 10.24077 0.004234 -0.002736 0.004146 +In 7.3149 10.24659 1.47411 0.000726 0.001862 -0.000994 +In 10.24638 10.24638 4.38359 0.004865 0.004865 -0.004375 +In 10.2433 4.39241 10.24076 0.002078 -0.001992 0.003891 +In 4.39241 10.2433 10.24076 -0.001992 0.002078 0.003891 +In 7.31488 7.31488 4.38341 0.002039 0.002039 -0.003656 +In 7.31814 4.39227 7.32353 0.002228 -0.000309 -0.000895 +In 4.39227 7.31814 7.32353 -0.000309 0.002228 -0.000895 +In 1.47864 1.47864 10.25154 0.001654 0.001654 -0.001382 +In 1.48638 10.25474 1.48268 0.002803 0.000297 -2.7e-5 +In 10.25474 1.48638 1.48268 0.000297 0.002803 -2.7e-5 +In 1.48635 7.30694 4.37475 0.00107 0.001194 0.001437 +In 1.47851 4.37587 7.31297 0.002276 -0.00505 0.001376 +In 7.30694 1.48635 4.37475 0.001194 0.00107 0.001437 +In 4.37587 1.47851 7.31297 -0.00505 0.002276 0.001376 +In 7.30679 4.36807 1.48248 0.002652 -0.005355 0.001544 +In 4.36807 7.30679 1.48248 -0.005355 0.002652 0.001544 +In 10.25466 4.36753 4.37456 0.0005 0.003655 0.00572 +In 4.36753 10.25466 4.37456 0.003655 0.0005 0.00572 +In 4.3755 4.3755 10.25165 0.000607 0.000607 -0.003201 +In 1.46508 1.46508 4.39369 -0.006291 -0.006291 -0.001746 +In 1.46499 4.38936 1.46363 -0.003511 0.001294 -0.000465 +In 4.38936 1.46499 1.46363 0.001294 -0.003511 -0.000465 +In 4.3895 4.3895 4.39365 -0.001229 -0.001229 -0.002189 +P 0.02367 0.02367 8.789 0.002539 0.002539 -0.000483 +P 0.03931 8.77483 0.04488 0.00258 -0.005846 -0.005719 +P 8.77483 0.03931 0.04488 -0.005846 0.00258 -0.005719 +P 0.03904 8.7873 5.81248 0.001913 -0.004797 0.005954 +P 0.02373 5.83053 8.77546 0.003172 -0.004383 0.002707 +P 8.7873 0.03904 5.81248 -0.004797 0.001913 0.005954 +P 8.78712 5.81473 0.04471 0.000346 0.000752 -0.004371 +P 5.83053 0.02373 8.77546 -0.004383 0.003172 0.002707 +P 5.81473 8.78712 0.04471 0.000752 0.000346 -0.004371 +P 8.77438 5.81542 5.8128 0.003039 -0.00775 0.00083 +P 5.81542 8.77438 5.8128 -0.00775 0.003039 0.00083 +P 5.83083 5.83083 8.78883 -0.007075 -0.007075 0.001834 +P 2.92706 8.78088 8.78241 0.000177 -0.000829 -0.002911 +P 8.78088 2.92706 8.78241 -0.000829 0.000177 -0.002911 +P 8.78112 8.78112 2.92868 -0.004718 -0.004718 0.000163 +P 2.93078 0.00241 -0.00062 0.000304 -0.001661 -0.000684 +P 0.00241 2.93078 -0.00062 -0.001661 0.000304 -0.000684 +P 0.00608 0.00608 2.92496 -0.001795 -0.001795 0.011134 +P 2.92308 0.00239 5.8579 0.005069 -0.000699 -7.7e-5 +P 0.00239 2.92308 5.8579 -0.000699 0.005069 -7.7e-5 +P 2.92324 5.85196 11.7068 0.003638 -0.000904 0.001313 +P 0.00618 5.84805 2.93215 -0.001956 0.000911 -0.00563 +P 5.85196 2.92324 11.7068 -0.000904 0.003638 0.001313 +P 5.84805 0.00618 2.93215 0.000911 -0.001956 -0.00563 +P 2.93103 5.85166 5.85781 -0.003519 0.002456 -0.000609 +P 5.85166 2.93103 5.85781 0.002456 -0.003519 -0.000609 +P 5.84796 5.84796 2.92527 0.002889 0.002889 0.004931 +P 2.92715 2.92715 8.78221 -0.000276 -0.000276 -0.000772 +P 2.92721 8.78106 2.92906 -0.000823 -0.004808 -0.005605 +P 8.78106 2.92721 2.92906 -0.004808 -0.000823 -0.005605 +P 2.92684 2.92684 2.92874 0.004376 0.004376 -0.000656 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35041642 stress="-2.12473 0.00271 0.0136 0.00271 -2.12473 0.0136 0.0136 0.0136 -1.47072" pbc="T T T" +In 8.78083 8.78083 8.78243 0.001309 0.001309 0.001815 +In 10.32869 10.32869 10.36127 0.002889 0.002889 -0.011453 +In 10.32834 7.23301 7.20437 0.004714 0.000362 0.007501 +In 7.23301 10.32834 7.20437 0.000362 0.004714 0.007501 +In 7.23309 7.23309 10.36079 -0.002196 -0.002196 -0.007259 +In 1.46176 10.24325 7.32322 0.000529 -0.000112 0.000327 +In 1.46206 7.31814 10.24097 -0.002194 0.003625 0.003689 +In 10.24325 1.46176 7.32322 -0.000112 0.000529 0.000327 +In 10.24659 7.31488 1.47421 0.001434 0.000768 -0.001335 +In 7.31814 1.46206 10.24097 0.003625 -0.002194 0.003689 +In 7.31488 10.24659 1.47421 0.000768 0.001434 -0.001335 +In 10.24641 10.24641 4.38353 0.004044 0.004044 -0.003426 +In 10.24314 4.3924 10.24093 0.002024 -0.001918 0.003436 +In 4.3924 10.24314 10.24093 -0.001918 0.002024 0.003436 +In 7.31486 7.31486 4.3833 0.001863 0.001863 -0.002767 +In 7.31829 4.39227 7.32331 0.001821 -0.000336 -0.00072 +In 4.39227 7.31829 7.32331 -0.000336 0.001821 -0.00072 +In 1.47868 1.47868 10.25163 0.001687 0.001687 -0.001111 +In 1.48628 10.25473 1.48263 0.002359 8.2e-5 -0.000143 +In 10.25473 1.48628 1.48263 8.2e-5 0.002359 -0.000143 +In 1.48629 7.307 4.37481 0.00078 0.001291 0.001223 +In 1.47857 4.37576 7.31288 0.002345 -0.004716 0.001348 +In 7.307 1.48629 4.37481 0.001291 0.00078 0.001223 +In 4.37576 1.47857 7.31288 -0.004716 0.002345 0.001348 +In 7.30692 4.36809 1.48251 0.002496 -0.004571 0.001407 +In 4.36809 7.30692 1.48251 -0.004571 0.002496 0.001407 +In 10.25458 4.36765 4.37458 0.000266 0.003442 0.004925 +In 4.36765 10.25458 4.37458 0.003442 0.000266 0.004925 +In 4.37544 4.37544 10.25172 0.000292 0.000292 -0.002832 +In 1.46504 1.46504 4.39371 -0.005486 -0.005486 -0.001557 +In 1.46496 4.38941 1.4637 -0.00305 0.001065 -0.00038 +In 4.38941 1.46496 1.4637 0.001065 -0.00305 -0.00038 +In 4.38953 4.38953 4.39365 -0.001034 -0.001034 -0.001877 +P 0.0239 0.0239 8.78867 0.002634 0.002634 -6.2e-5 +P 0.0391 8.77488 0.04481 0.002758 -0.005159 -0.005687 +P 8.77488 0.0391 0.04481 -0.005159 0.002758 -0.005687 +P 0.03885 8.78713 5.8126 0.002048 -0.003985 0.005498 +P 0.02399 5.83028 8.77567 0.003173 -0.004332 0.00305 +P 8.78713 0.03885 5.8126 -0.003985 0.002048 0.005498 +P 8.78697 5.81496 0.04466 0.000598 0.000227 -0.004572 +P 5.83028 0.02399 8.77567 -0.004332 0.003173 0.00305 +P 5.81496 8.78697 0.04466 0.000227 0.000598 -0.004572 +P 8.77452 5.81561 5.81286 0.002633 -0.007359 0.00103 +P 5.81561 8.77452 5.81286 -0.007359 0.002633 0.00103 +P 5.83054 5.83054 8.78854 -0.006629 -0.006629 0.001786 +P 2.92705 8.78087 8.78232 0.000124 -0.000663 -0.002126 +P 8.78087 2.92705 8.78232 -0.000663 0.000124 -0.002126 +P 8.78107 8.78107 2.92871 -0.004034 -0.004034 0.000108 +P 2.93082 0.00235 -0.00052 -0.000128 -0.001244 -0.000954 +P 0.00235 2.93082 -0.00052 -0.001244 -0.000128 -0.000954 +P 0.00609 0.00609 2.92503 -0.001997 -0.001997 0.010442 +P 2.92317 0.00232 5.8578 0.004461 -0.000383 -0.000148 +P 0.00232 2.92317 5.8578 -0.000383 0.004461 -0.000148 +P 2.9233 5.852 11.70696 0.003267 -0.000972 0.000663 +P 0.00619 5.84808 2.93216 -0.002234 0.001049 -0.005372 +P 5.852 2.9233 11.70696 -0.000972 0.003267 0.000663 +P 5.84808 0.00619 2.93216 0.001049 -0.002234 -0.005372 +P 2.93098 5.85173 5.85776 -0.003239 0.001873 -0.000644 +P 5.85173 2.93098 5.85776 0.001873 -0.003239 -0.000644 +P 5.84797 5.84797 2.92524 0.002948 0.002948 0.005003 +P 2.92714 2.92714 8.78219 -0.00028 -0.00028 -0.000431 +P 2.92714 8.78106 2.92902 -0.000646 -0.004207 -0.00488 +P 8.78106 2.92714 2.92902 -0.004207 -0.000646 -0.00488 +P 2.92688 2.92688 2.92877 0.003824 0.003824 -0.000651 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35039032 stress="-2.10863 -0.00453 0.00726 -0.00453 -2.10863 0.00726 0.00726 0.00726 -1.49992" pbc="T T T" +In 8.78091 8.78091 8.78235 0.000913 0.000913 0.002529 +In 10.32943 10.32943 10.35974 0.002335 0.002335 -0.00928 +In 10.32904 7.23242 7.20593 0.003932 -0.000959 0.006178 +In 7.23242 10.32904 7.20593 -0.000959 0.003932 0.006178 +In 7.23242 7.23242 10.3591 -0.002249 -0.002249 -0.005629 +In 1.46182 10.2429 7.32251 0.000992 0.001137 0.002581 +In 1.46213 7.31855 10.24157 -0.001071 0.000695 0.000629 +In 10.2429 1.46182 7.32251 0.001137 0.000992 0.002581 +In 10.24657 7.31483 1.47454 0.000299 0.001398 -0.003946 +In 7.31855 1.46213 10.24157 0.000695 -0.001071 0.000629 +In 7.31483 10.24657 1.47454 0.001398 0.000299 -0.003946 +In 10.24649 10.24649 4.38336 0.00185 0.00185 -0.000631 +In 10.24267 4.3924 10.24141 0.003238 -0.001688 0.000875 +In 4.3924 10.24267 10.24141 -0.001688 0.003238 0.000875 +In 7.31481 7.31481 4.38298 0.001777 0.001777 0.00103 +In 7.31874 4.39227 7.32266 -0.000525 -0.000372 0.001592 +In 4.39227 7.31874 7.32266 -0.000372 -0.000525 0.001592 +In 1.47878 1.47878 10.2519 0.001482 0.001482 -0.001767 +In 1.48598 10.2547 1.48249 0.002432 -0.000316 0.000116 +In 10.2547 1.48598 1.48249 -0.000316 0.002432 0.000116 +In 1.48611 7.30718 4.37498 0.000916 0.000791 -6.4e-5 +In 1.47877 4.37543 7.3126 0.001941 -0.002849 0.002623 +In 7.30718 1.48611 4.37498 0.000791 0.000916 -6.4e-5 +In 4.37543 1.47877 7.3126 -0.002849 0.001941 0.002623 +In 7.30729 4.36815 1.48261 0.000812 -0.003012 0.000764 +In 4.36815 7.30729 1.48261 -0.003012 0.000812 0.000764 +In 10.25433 4.36801 4.37465 0.000466 0.001731 0.002627 +In 4.36801 10.25433 4.37465 0.001731 0.000466 0.002627 +In 4.37526 4.37526 10.25193 0.000193 0.000193 -0.002792 +In 1.4649 1.4649 4.39377 -0.003129 -0.003129 -0.001467 +In 1.46485 4.38957 1.46391 -0.001595 -0.000168 -0.00105 +In 4.38957 1.46485 1.46391 -0.000168 -0.001595 -0.00105 +In 4.38963 4.38963 4.39365 -0.001004 -0.001004 -0.001195 +P 0.02459 0.02459 8.78769 0.002991 0.002991 0.001101 +P 0.03845 8.77501 0.0446 0.003078 -0.003123 -0.00553 +P 8.77501 0.03845 0.0446 -0.003123 0.003078 -0.00553 +P 0.03827 8.78661 5.81293 0.002242 -0.00162 0.004124 +P 0.02475 5.82952 8.77631 0.003293 -0.004267 0.004293 +P 8.78661 0.03827 5.81293 -0.00162 0.002242 0.004124 +P 8.78654 5.81565 0.04448 0.001327 -0.001123 -0.005116 +P 5.82952 0.02475 8.77631 -0.004267 0.003293 0.004293 +P 5.81565 8.78654 0.04448 -0.001123 0.001327 -0.005116 +P 8.77493 5.81616 5.81303 0.001507 -0.005977 0.001641 +P 5.81616 8.77493 5.81303 -0.005977 0.001507 0.001641 +P 5.82968 5.82968 8.78769 -0.005394 -0.005394 0.00155 +P 2.92704 8.78082 8.78203 -9.2e-5 -0.00014 0.000307 +P 8.78082 2.92704 8.78203 -0.00014 -9.2e-5 0.000307 +P 8.78092 8.78092 2.92879 -0.00193 -0.00193 -3.0e-6 +P 2.93093 0.00216 -0.00024 -0.001331 3.2e-5 -0.00179 +P 0.00216 2.93093 -0.00024 3.2e-5 -0.001331 -0.00179 +P 0.0061 0.0061 2.92523 -0.002506 -0.002506 0.008499 +P 2.92345 0.0021 5.85751 0.00269 0.000555 -0.000282 +P 0.0021 2.92345 5.85751 0.000555 0.00269 -0.000282 +P 2.9235 5.85211 11.70741 0.002185 -0.001198 -0.001301 +P 0.00621 5.84815 2.9322 -0.002956 0.001387 -0.004561 +P 5.85211 2.9235 11.70741 -0.001198 0.002185 -0.001301 +P 5.84815 0.00621 2.9322 0.001387 -0.002956 -0.004561 +P 2.93084 5.85194 5.85758 -0.002431 9.6e-5 -0.000647 +P 5.85194 2.93084 5.85758 9.6e-5 -0.002431 -0.000647 +P 5.84798 5.84798 2.92516 0.003001 0.003001 0.005189 +P 2.92708 2.92708 8.78215 -0.000297 -0.000297 0.000676 +P 2.92695 8.78104 2.92889 -0.000185 -0.002362 -0.002661 +P 8.78104 2.92695 2.92889 -0.002362 -0.000185 -0.002661 +P 2.927 2.927 2.92887 0.002155 0.002155 -0.000617 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35041123 stress="-2.1074 -0.00544 0.00338 -0.00544 -2.1074 0.00338 0.00338 0.00338 -1.50314" pbc="T T T" +In 8.78094 8.78094 8.78244 0.000619 0.000619 0.002045 +In 10.32947 10.32947 10.35949 0.002392 0.002392 -0.008033 +In 10.32914 7.23242 7.20607 0.003536 -0.002081 0.006062 +In 7.23242 10.32914 7.20607 -0.002081 0.003536 0.006062 +In 7.23237 7.23237 10.35899 -0.002637 -0.002637 -0.00571 +In 1.46186 10.24296 7.32264 0.001418 0.001185 0.00199 +In 1.46209 7.31855 10.24157 0.000165 -3.7e-5 0.000383 +In 10.24296 1.46186 7.32264 0.001185 0.001418 0.00199 +In 10.24658 7.31488 1.47439 -0.000237 0.001378 -0.004236 +In 7.31855 1.46209 10.24157 -3.7e-5 0.000165 0.000383 +In 7.31488 10.24658 1.47439 0.001378 -0.000237 -0.004236 +In 10.24655 10.24655 4.38335 0.000425 0.000425 0.001135 +In 10.2428 4.39234 10.24142 0.002424 -0.001996 0.000639 +In 4.39234 10.2428 10.24142 -0.001996 0.002424 0.000639 +In 7.31488 7.31488 4.38303 0.001634 0.001634 0.002539 +In 7.3187 4.39225 7.32275 -0.000855 -0.000979 0.001273 +In 4.39225 7.3187 7.32275 -0.000979 -0.000855 0.001273 +In 1.47882 1.47882 10.25183 0.001437 0.001437 -0.001235 +In 1.48608 10.25469 1.4825 0.001096 -0.000303 -1.3e-5 +In 10.25469 1.48608 1.4825 -0.000303 0.001096 -1.3e-5 +In 1.48615 7.3072 4.37497 9.3e-5 0.000285 -0.00048 +In 1.47883 4.37534 7.31271 0.001783 -0.002299 0.00187 +In 7.3072 1.48615 4.37497 0.000285 9.3e-5 -0.00048 +In 4.37534 1.47883 7.31271 -0.002299 0.001783 0.00187 +In 7.3073 4.36804 1.48263 0.000166 -0.001375 0.000181 +In 4.36804 7.3073 1.48263 -0.001375 0.000166 0.000181 +In 10.25436 4.36805 4.37474 0.000469 0.001258 0.001207 +In 4.36805 10.25436 4.37474 0.001258 0.000469 0.001207 +In 4.37528 4.37528 10.25183 -0.000492 -0.000492 -0.001754 +In 1.4648 1.4648 4.39371 -0.001905 -0.001905 -0.000725 +In 1.4648 4.38955 1.46387 -0.001246 4.9e-5 -0.001196 +In 4.38955 1.4648 1.46387 4.9e-5 -0.001246 -0.001196 +In 4.38959 4.38959 4.3936 -0.000442 -0.000442 -0.000505 +P 0.02466 0.02466 8.78778 0.003229 0.003229 0.00018 +P 0.03859 8.7749 0.04442 0.001704 -0.000836 -0.004285 +P 8.7749 0.03859 0.04442 -0.000836 0.001704 -0.004285 +P 0.03837 8.78658 5.81306 0.001433 -0.001018 0.003445 +P 0.02483 5.82941 8.77642 0.003321 -0.003862 0.003425 +P 8.78658 0.03837 5.81306 -0.001018 0.001433 0.003445 +P 8.7866 5.81558 0.04432 0.000464 -0.000815 -0.004111 +P 5.82941 0.02483 8.77642 -0.003862 0.003321 0.003425 +P 5.81558 8.7866 0.04432 -0.000815 0.000464 -0.004111 +P 8.77496 5.81592 5.81308 0.001198 -0.003246 0.002342 +P 5.81592 8.77496 5.81308 -0.003246 0.001198 0.002342 +P 5.82953 5.82953 8.78779 -0.004315 -0.004315 0.000245 +P 2.92704 8.78082 8.78206 -1.2e-5 -1.5e-5 0.000595 +P 8.78082 2.92704 8.78206 -1.5e-5 -1.2e-5 0.000595 +P 8.78086 8.78086 2.92879 -0.000854 -0.000854 -0.000456 +P 2.93088 0.00217 -0.00032 -0.001508 0.000471 -0.001042 +P 0.00217 2.93088 -0.00032 0.000471 -0.001508 -0.001042 +P 0.00601 0.00601 2.92552 -0.001909 -0.001909 0.004637 +P 2.92353 0.00213 5.85751 0.001671 0.000586 -4.9e-5 +P 0.00213 2.92353 5.85751 0.000586 0.001671 -4.9e-5 +P 2.92357 5.85207 11.70734 0.001465 -0.00105 -0.001059 +P 0.00611 5.8482 2.93204 -0.00227 0.001298 -0.003336 +P 5.85207 2.92357 11.70734 -0.00105 0.001465 -0.001059 +P 5.8482 0.00611 2.93204 0.001298 -0.00227 -0.003336 +P 2.93076 5.85193 5.85757 -0.001816 -0.000251 -0.000217 +P 5.85193 2.93076 5.85757 -0.000251 -0.001816 -0.000217 +P 5.84809 5.84809 2.92535 0.002258 0.002258 0.003378 +P 2.92708 2.92708 8.78218 -0.00012 -0.00012 0.000803 +P 2.92695 8.78096 2.9288 6.2e-5 -0.001055 -0.001267 +P 8.78096 2.92695 2.9288 -0.001055 6.2e-5 -0.001267 +P 2.92707 2.92707 2.92884 0.000864 0.000864 -0.000782 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3504197 stress="-2.10319 -0.00882 -0.01189 -0.00882 -2.10319 -0.01189 -0.01189 -0.01189 -1.51164" pbc="T T T" +In 8.78102 8.78102 8.78269 -0.000697 -0.000697 -0.000221 +In 10.3296 10.3296 10.3588 0.002376 0.002376 -0.002199 +In 10.32943 7.23241 7.20646 0.00149 -0.005044 0.004621 +In 7.23241 10.32943 7.20646 -0.005044 0.00149 0.004621 +In 7.23224 7.23224 10.35867 -0.003315 -0.003315 -0.004758 +In 1.46194 10.24312 7.32299 0.002436 0.001182 -0.000268 +In 1.46198 7.31857 10.24154 0.00429 -0.002386 -0.000641 +In 10.24312 1.46194 7.32299 0.001182 0.002436 -0.000268 +In 10.24662 7.31502 1.47396 -0.001916 0.001275 -0.004351 +In 7.31857 1.46198 10.24154 -0.002386 0.00429 -0.000641 +In 7.31502 10.24662 1.47396 0.001275 -0.001916 -0.004351 +In 10.24672 10.24672 4.38331 -0.004359 -0.004359 0.006403 +In 10.24318 4.39217 10.24144 -0.00071 -0.00243 -0.000321 +In 4.39217 10.24318 10.24144 -0.00243 -0.00071 -0.000321 +In 7.31506 7.31506 4.38317 0.000961 0.000961 0.00691 +In 7.31858 4.39222 7.32299 -0.00174 -0.002501 0.000115 +In 4.39222 7.31858 7.32299 -0.002501 -0.00174 0.000115 +In 1.47895 1.47895 10.25162 0.000981 0.000981 0.000837 +In 1.48636 10.25466 1.48253 -0.003386 8.7e-5 -0.000378 +In 10.25466 1.48636 1.48253 8.7e-5 -0.003386 -0.000378 +In 1.48627 7.30725 4.37494 -0.002513 -0.001386 -0.001651 +In 1.47899 4.37511 7.313 0.000897 1.4e-5 -0.000817 +In 7.30725 1.48627 4.37494 -0.001386 -0.002513 -0.001651 +In 4.37511 1.47899 7.313 1.4e-5 0.000897 -0.000817 +In 7.30733 4.36774 1.4827 -0.00185 0.004223 -0.001707 +In 4.36774 7.30733 1.4827 0.004223 -0.00185 -0.001707 +In 10.25444 4.36817 4.37499 0.000426 -0.000713 -0.003614 +In 4.36817 10.25444 4.37499 -0.000713 0.000426 -0.003614 +In 4.37532 4.37532 10.25153 -0.002571 -0.002571 0.002015 +In 1.46451 1.46451 4.39356 0.002427 0.002427 0.001628 +In 1.46466 4.38952 1.46373 0.000197 0.000648 -0.001309 +In 4.38952 1.46466 1.46373 0.000648 0.000197 -0.001309 +In 4.38948 4.38948 4.39349 0.00146 0.00146 0.001843 +P 0.02486 0.02486 8.78802 0.003958 0.003958 -0.00257 +P 0.03898 8.77457 0.04391 -0.002297 0.006102 -0.000591 +P 8.77457 0.03898 0.04391 0.006102 -0.002297 -0.000591 +P 0.03867 8.78649 5.81341 -0.000907 0.000769 0.001433 +P 0.02505 5.8291 8.77676 0.003445 -0.002678 0.000919 +P 8.78649 0.03867 5.81341 0.000769 -0.000907 0.001433 +P 8.78679 5.81537 0.04384 -0.002181 7.1e-5 -0.001106 +P 5.8291 0.02505 8.77676 -0.002678 0.003445 0.000919 +P 5.81537 8.78679 0.04384 7.1e-5 -0.002181 -0.001106 +P 8.77505 5.81527 5.81322 0.000322 0.004759 0.004414 +P 5.81527 8.77505 5.81322 0.004759 0.000322 0.004414 +P 5.82913 5.82913 8.78805 -0.001084 -0.001084 -0.00364 +P 2.92703 8.78081 8.78213 0.000331 0.000309 0.001502 +P 8.78081 2.92703 8.78213 0.000309 0.000331 0.001502 +P 8.7807 8.7807 2.92878 0.002285 0.002285 -0.001689 +P 2.93073 0.0022 -0.00053 -0.002148 0.001831 0.001163 +P 0.0022 2.93073 -0.00053 0.001831 -0.002148 0.001163 +P 0.00577 0.00577 2.92632 -0.000195 -0.000195 -0.006712 +P 2.92376 0.00222 5.85753 -0.001241 0.000786 0.000607 +P 0.00222 2.92376 5.85753 0.000786 -0.001241 0.000607 +P 2.92375 5.85193 11.70716 -0.000525 -0.000671 -0.000361 +P 0.00582 5.84832 2.93159 -0.000327 0.001141 0.00026 +P 5.85193 2.92375 11.70716 -0.000671 -0.000525 -0.000361 +P 5.84832 0.00582 2.93159 0.001141 -0.000327 0.00026 +P 2.93055 5.85191 5.85753 -3.0e-5 -0.001229 0.001061 +P 5.85191 2.93055 5.85753 -0.001229 -3.0e-5 0.001061 +P 5.84838 5.84838 2.92586 0.000204 0.000204 -0.00187 +P 2.92705 2.92705 8.78225 0.000464 0.000464 0.001319 +P 2.92696 8.78073 2.92856 0.000864 0.002917 0.002966 +P 8.78073 2.92696 2.92856 0.002917 0.000864 0.002966 +P 2.92726 2.92726 2.92877 -0.002898 -0.002898 -0.00119 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33526318 stress="-2.87125 -0.21997 -0.05234 -0.21997 -2.87125 -0.05235 -0.05234 -0.05235 -0.28885" pbc="T T T" +In 8.78087 8.78087 8.7813 0.000688 0.000688 -0.005452 +In 10.2898 10.2898 10.41292 0.079822 0.079822 0.025479 +In 10.28963 7.27104 7.14691 0.086067 -0.068104 0.027205 +In 7.27104 10.28963 7.14691 -0.068104 0.086067 0.027205 +In 7.27149 7.27149 10.41303 -0.075883 -0.075883 0.006333 +In 1.4521 10.24173 7.32539 0.002563 -0.000642 0.023196 +In 1.45226 7.31964 10.23499 0.001776 0.003595 0.006058 +In 10.24173 1.4521 7.32539 -0.000642 0.002563 0.023196 +In 10.25312 7.30783 1.48654 -0.010609 0.013912 -0.012297 +In 7.31964 1.45226 10.23499 0.003595 0.001776 0.006058 +In 7.30783 10.25312 1.48654 0.013912 -0.010609 -0.012297 +In 10.24938 10.24938 4.37546 0.016182 0.016182 -0.041182 +In 10.24327 4.39919 10.2371 -0.003762 0.000921 -0.005381 +In 4.39919 10.24327 10.2371 0.000921 -0.003762 -0.005381 +In 7.31162 7.31162 4.37537 -0.006465 -0.006465 -0.046269 +In 7.3177 4.39926 7.32334 0.00807 0.001293 0.034622 +In 4.39926 7.3177 7.32334 0.001293 0.00807 0.034622 +In 1.46457 1.46457 10.24336 0.010684 0.010684 0.007577 +In 1.49988 10.25362 1.50221 -0.046404 0.046963 -0.090196 +In 10.25362 1.49988 1.50221 0.046963 -0.046404 -0.090196 +In 1.49448 7.30087 4.36719 -0.002366 0.010185 0.000678 +In 1.46399 4.3907 7.31589 0.009105 -0.02429 0.042203 +In 7.30087 1.49448 4.36719 0.010185 -0.002366 0.000678 +In 4.3907 1.46399 7.31589 -0.02429 0.009105 0.042203 +In 7.29582 4.36353 1.49174 0.040745 -0.020582 -0.037853 +In 4.36353 7.29582 1.49174 -0.020582 0.040745 -0.037853 +In 10.26693 4.36436 4.37408 -0.053621 -0.026111 -0.047069 +In 4.36436 10.26693 4.37408 -0.026111 -0.053621 -0.047069 +In 4.39095 4.39095 10.24405 -0.023085 -0.023085 -0.001736 +In 1.46878 1.46878 4.39906 -0.001198 -0.001198 -0.01791 +In 1.46579 4.39021 1.45911 0.015583 -0.030822 -0.026512 +In 4.39021 1.46579 1.45911 -0.030822 0.015583 -0.026512 +In 4.38669 4.38669 4.39792 -0.013255 -0.013255 -0.005888 +P 11.69301 11.69301 8.80803 0.037155 0.037155 -0.028421 +P 0.05149 8.77081 0.06903 -0.001327 -0.020627 -0.019609 +P 8.77081 0.05149 0.06903 -0.020627 -0.001327 -0.019609 +P 0.05043 8.79014 5.78698 -0.005854 0.029139 0.045452 +P 11.69275 5.86854 8.7546 0.028642 -0.038824 0.010911 +P 8.79014 0.05043 5.78698 0.029139 -0.005854 0.045452 +P 8.79038 5.80306 0.06788 0.032354 0.005716 -0.028355 +P 5.86854 11.69275 8.7546 -0.038824 0.028642 0.010911 +P 5.80306 8.79038 0.06788 0.005716 0.032354 -0.028355 +P 8.77142 5.80437 5.78816 -0.050797 -0.001828 0.044165 +P 5.80437 8.77142 5.78816 -0.001828 -0.050797 0.044165 +P 5.86832 5.86832 8.80766 -0.031561 -0.031561 -0.037946 +P 2.92632 8.78067 8.78092 0.009257 -0.000762 -0.011388 +P 8.78067 2.92632 8.78092 -0.000762 0.009257 -0.011388 +P 8.78073 8.78073 2.92825 -0.003346 -0.003346 -0.000432 +P 2.9309 -0.00196 -0.0011 0.002589 0.018674 -0.033324 +P -0.00196 2.9309 -0.0011 0.018674 0.002589 -0.033324 +P 0.01207 0.01207 2.92583 0.004261 0.004261 0.016587 +P 2.9222 11.70506 5.85852 -0.030956 0.053855 0.07577 +P 11.70506 2.9222 5.85852 0.053855 -0.030956 0.07577 +P 2.92203 5.85674 11.70438 -0.012047 -0.034703 -0.055973 +P 0.01333 5.8415 2.93515 0.008439 0.002314 -0.007822 +P 5.85674 2.92203 11.70438 -0.034703 -0.012047 -0.055973 +P 5.8415 0.01333 2.93515 0.002314 0.008439 -0.007822 +P 2.9301 5.85451 5.85704 0.029124 -0.027765 0.054596 +P 5.85451 2.9301 5.85704 -0.027765 0.029124 0.054596 +P 5.84146 5.84146 2.92402 0.005161 0.005161 0.056996 +P 2.92764 2.92764 8.78099 0.000667 0.000667 -0.011759 +P 2.931 8.77848 2.93112 0.058767 -0.004841 0.049031 +P 8.77848 2.931 2.93112 -0.004841 0.058767 0.049031 +P 2.92777 2.92777 2.92602 -0.001829 -0.001829 0.007808 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34267033 stress="-2.84591 -0.09241 -0.01355 -0.09241 -2.84591 -0.01355 -0.01355 -0.01355 -0.37515" pbc="T T T" +In 8.78093 8.78093 8.78105 0.002604 0.002604 0.002933 +In 10.29542 10.29542 10.41515 0.045702 0.045702 -0.018244 +In 10.29558 7.26602 7.14742 0.042635 -0.042425 0.042755 +In 7.26602 10.29558 7.14742 -0.042425 0.042635 0.042755 +In 7.26609 7.26609 10.41424 -0.043713 -0.043713 -0.028365 +In 1.45223 10.24176 7.32659 0.006889 0.002058 0.018964 +In 1.45236 7.31977 10.2353 0.005418 0.000867 -0.008571 +In 10.24176 1.45223 7.32659 0.002058 0.006889 0.018964 +In 10.25245 7.30865 1.48571 -0.003706 0.006054 -0.002496 +In 7.31977 1.45236 10.2353 0.000867 0.005418 -0.008571 +In 7.30865 10.25245 1.48571 0.006054 -0.003706 -0.002496 +In 10.24988 10.24988 4.37402 0.011841 0.011841 -0.026423 +In 10.24325 4.39907 10.23695 -0.003503 -0.001275 -0.014154 +In 4.39907 10.24325 10.23695 -0.001275 -0.003503 -0.014154 +In 7.31162 7.31162 4.37364 -0.007297 -0.007297 -0.023735 +In 7.31793 4.39916 7.32501 0.002107 -3.2e-5 0.026274 +In 4.39916 7.31793 7.32501 -3.2e-5 0.002107 0.026274 +In 1.4651 1.4651 10.24372 0.015706 0.015706 -0.009423 +In 1.49724 10.25629 1.49696 -0.01041 0.013479 -0.043736 +In 10.25629 1.49724 1.49696 0.013479 -0.01041 -0.043736 +In 1.49381 7.30078 4.36877 0.011693 0.010602 0.004893 +In 1.46439 4.38955 7.31807 0.019105 -0.019292 0.033803 +In 7.30078 1.49381 4.36877 0.010602 0.011693 0.004893 +In 4.38955 1.46439 7.31807 -0.019292 0.019105 0.033803 +In 7.297 4.36327 1.48854 0.026423 -0.018105 -0.015151 +In 4.36327 7.297 1.48854 -0.018105 0.026423 -0.015151 +In 10.26517 4.36387 4.3736 -0.028264 -0.020768 -0.014203 +In 4.36387 10.26517 4.3736 -0.020768 -0.028264 -0.014203 +In 4.38989 4.38989 10.24396 -0.021154 -0.021154 -0.021725 +In 1.46906 1.46906 4.39858 -0.002658 -0.002658 -0.003122 +In 1.46676 4.38859 1.45752 0.008855 -0.018936 -0.01424 +In 4.38859 1.46676 1.45752 -0.018936 0.008855 -0.01424 +In 4.38576 4.38576 4.398 -0.005446 -0.005446 0.004501 +P 11.69506 11.69506 8.8067 0.033351 0.033351 -0.01144 +P 0.05127 8.76967 0.06798 -0.001784 -0.015665 -0.016671 +P 8.76967 0.05127 0.06798 -0.015665 -0.001784 -0.016671 +P 0.0499 8.79172 5.78958 -0.001345 0.019544 0.022979 +P 11.69433 5.86642 8.75509 0.034399 -0.036797 0.023113 +P 8.79172 0.0499 5.78958 0.019544 -0.001345 0.022979 +P 8.79214 5.80357 0.06628 0.020634 0.003255 -0.021773 +P 5.86642 11.69433 8.75509 -0.036797 0.034399 0.023113 +P 5.80357 8.79214 0.06628 0.003255 0.020634 -0.021773 +P 8.7687 5.80456 5.79078 -0.020997 0.000942 0.024101 +P 5.80456 8.7687 5.79078 0.000942 -0.020997 0.024101 +P 5.86657 5.86657 8.80578 -0.034235 -0.034235 -0.015578 +P 2.92687 8.78063 8.78032 0.001217 0.000273 0.003461 +P 8.78063 2.92687 8.78032 0.000273 0.001217 0.003461 +P 8.78055 8.78055 2.92791 0.001395 0.001395 -0.001154 +P 2.93119 -0.00123 -0.00316 0.001838 0.017144 -0.027774 +P -0.00123 2.93119 -0.00316 0.017144 0.001838 -0.027774 +P 0.01266 0.01266 2.92576 0.002299 0.002299 0.0081 +P 2.92062 0.00037 5.86247 -0.009614 0.021274 0.034706 +P 0.00037 2.92062 5.86247 0.021274 -0.009614 0.034706 +P 2.92146 5.85498 11.70161 -0.006333 -0.019849 -0.034768 +P 0.01395 5.84154 2.93402 0.003545 -0.002051 -0.002561 +P 5.85498 2.92146 11.70161 -0.019849 -0.006333 -0.034768 +P 5.84154 0.01395 2.93402 -0.002051 0.003545 -0.002561 +P 2.93176 5.85321 5.86041 0.00767 -0.018861 0.033312 +P 5.85321 2.93176 5.86041 -0.018861 0.00767 0.033312 +P 5.84136 5.84136 2.92599 -0.000163 -0.000163 0.01344 +P 2.92751 2.92751 8.78048 -0.000608 -0.000608 0.006987 +P 2.93265 8.77868 2.93224 0.012735 0.003139 0.010257 +P 8.77868 2.93265 2.93224 0.003139 0.012735 0.010257 +P 2.92752 2.92752 2.92652 -0.001407 -0.001407 -0.00179 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34494142 stress="-2.79839 0.05082 0.03141 0.05082 -2.79839 0.03141 0.03141 0.03141 -0.46388" pbc="T T T" +In 8.78099 8.78099 8.78077 0.004667 0.004667 0.011766 +In 10.30197 10.30197 10.41774 0.007148 0.007148 -0.068362 +In 10.3025 7.26017 7.14801 -0.007631 -0.012936 0.060052 +In 7.26017 10.3025 7.14801 -0.012936 -0.007631 0.060052 +In 7.25979 7.25979 10.41564 -0.007196 -0.007196 -0.067983 +In 1.45238 10.2418 7.32799 0.011965 0.005242 0.014308 +In 1.45247 7.31993 10.23566 0.009684 -0.00229 -0.025586 +In 10.2418 1.45238 7.32799 0.005242 0.011965 0.014308 +In 10.25167 7.30961 1.48474 0.004305 -0.003034 0.008891 +In 7.31993 1.45247 10.23566 -0.00229 0.009684 -0.025586 +In 7.30961 10.25167 1.48474 -0.003034 0.004305 0.008891 +In 10.25047 10.25047 4.37234 0.006913 0.006913 -0.009536 +In 10.24322 4.39892 10.23677 -0.003253 -0.003802 -0.024495 +In 4.39892 10.24322 10.23677 -0.003802 -0.003253 -0.024495 +In 7.31162 7.31162 4.37163 -0.008275 -0.008275 0.002226 +In 7.3182 4.39905 7.32695 -0.004818 -0.001553 0.016968 +In 4.39905 7.3182 7.32695 -0.001553 -0.004818 0.016968 +In 1.46572 1.46572 10.24414 0.021754 0.021754 -0.029417 +In 1.49417 10.25941 1.49084 0.030342 -0.024303 0.009508 +In 10.25941 1.49417 1.49084 -0.024303 0.030342 0.009508 +In 1.49303 7.30067 4.37061 0.027908 0.011165 0.009827 +In 1.46486 4.38821 7.3206 0.03093 -0.013565 0.024266 +In 7.30067 1.49303 4.37061 0.011165 0.027908 0.009827 +In 4.38821 1.46486 7.3206 -0.013565 0.03093 0.024266 +In 7.29837 4.36298 1.48481 0.010235 -0.015527 0.011072 +In 4.36298 7.29837 1.48481 -0.015527 0.010235 0.011072 +In 10.26311 4.3633 4.37303 0.000724 -0.01402 0.023525 +In 4.3633 10.26311 4.37303 -0.01402 0.000724 0.023525 +In 4.38864 4.38864 10.24385 -0.019058 -0.019058 -0.045364 +In 1.46938 1.46938 4.39802 -0.004296 -0.004296 0.014078 +In 1.46788 4.3867 1.45567 0.00117 -0.005277 -0.000103 +In 4.3867 1.46788 1.45567 -0.005277 0.00117 -0.000103 +In 4.38467 4.38467 4.3981 0.00358 0.00358 0.016668 +P 11.69746 11.69746 8.80515 0.029068 0.029068 0.008479 +P 0.05102 8.76834 0.06677 -0.0026 -0.009781 -0.013402 +P 8.76834 0.05102 0.06677 -0.009781 -0.0026 -0.013402 +P 0.04927 8.79355 5.79261 0.003579 0.008323 -0.002986 +P 11.69617 5.86394 8.75566 0.041399 -0.034745 0.037594 +P 8.79355 0.04927 5.79261 0.008323 0.003579 -0.002986 +P 8.79419 5.80416 0.06441 0.006878 0.000707 -0.01431 +P 5.86394 11.69617 8.75566 -0.034745 0.041399 0.037594 +P 5.80416 8.79419 0.06441 0.000707 0.006878 -0.01431 +P 8.76553 5.8048 5.79383 0.013761 0.00468 0.000917 +P 5.8048 8.76553 5.79383 0.00468 0.013761 0.000917 +P 5.86453 5.86453 8.8036 -0.037519 -0.037519 0.010605 +P 2.92752 8.78059 8.77963 -0.008159 0.001553 0.02079 +P 8.78059 2.92752 8.77963 0.001553 -0.008159 0.02079 +P 8.78035 8.78035 2.92751 0.006948 0.006948 -0.002 +P 2.93153 -0.0004 -0.00556 0.000983 0.015354 -0.021269 +P -0.0004 2.93153 -0.00556 0.015354 0.000983 -0.021269 +P 0.01334 0.01334 2.92568 1.3e-5 1.3e-5 -0.001983 +P 2.91878 0.00367 5.86708 0.014358 -0.016139 -0.012628 +P 0.00367 2.91878 5.86708 -0.016139 0.014358 -0.012628 +P 2.92079 5.85293 11.69839 0.000163 -0.002508 -0.010062 +P 0.01467 5.84159 2.93269 -0.002118 -0.007008 0.003493 +P 5.85293 2.92079 11.69839 -0.002508 0.000163 -0.010062 +P 5.84159 0.01467 2.93269 -0.007008 -0.002118 0.003493 +P 2.93369 5.85169 5.86433 -0.017143 -0.008739 0.008665 +P 5.85169 2.93369 5.86433 -0.008739 -0.017143 0.008665 +P 5.84124 5.84124 2.92829 -0.006382 -0.006382 -0.036903 +P 2.92735 2.92735 8.77989 -0.00207 -0.00207 0.029012 +P 2.93458 8.7789 2.93356 -0.039897 0.011046 -0.034169 +P 8.7789 2.93458 2.93356 0.011046 -0.039897 -0.034169 +P 2.92723 2.92723 2.92712 -0.000906 -0.000906 -0.013014 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34731001 stress="-2.74989 0.02774 0.01693 0.02774 -2.74989 0.01693 0.01693 0.01693 -0.56162" pbc="T T T" +In 8.78132 8.78132 8.78145 0.003978 0.003978 0.009951 +In 10.30468 10.30468 10.41408 0.001821 0.001821 -0.05177 +In 10.30437 7.25731 7.15219 0.00114 -0.003885 0.049955 +In 7.25731 10.30437 7.15219 -0.003885 0.00114 0.049955 +In 7.25715 7.25715 10.4116 -0.002544 -0.002544 -0.051937 +In 1.45323 10.24216 7.32942 0.007164 0.005406 0.00273 +In 1.45316 7.31983 10.23408 0.007523 -0.003431 -0.002671 +In 10.24216 1.45323 7.32942 0.005406 0.007164 0.00273 +In 10.25169 7.30974 1.485 0.006531 -0.006267 0.004974 +In 7.31983 1.45316 10.23408 -0.003431 0.007523 -0.002671 +In 7.30974 10.25169 1.485 -0.006267 0.006531 0.004974 +In 10.25113 10.25113 4.37113 0.004302 0.004302 0.000213 +In 10.24299 4.39862 10.23508 0.001228 -0.00545 -0.004079 +In 4.39862 10.24299 10.23508 -0.00545 0.001228 -0.004079 +In 7.31108 7.31108 4.37109 -0.005919 -0.005919 0.002216 +In 7.31797 4.3989 7.32874 -0.002246 -0.003388 0.002858 +In 4.3989 7.31797 7.32874 -0.003388 -0.002246 0.002858 +In 1.46737 1.46737 10.24233 0.011487 0.011487 -0.008582 +In 1.49513 10.25886 1.48938 0.012575 -0.006436 -0.003041 +In 10.25886 1.49513 1.48938 -0.006436 0.012575 -0.003041 +In 1.49462 7.30138 4.3719 0.010063 0.002446 0.006248 +In 1.46707 4.38685 7.32308 0.014915 -0.014766 0.006421 +In 7.30138 1.49462 4.3719 0.002446 0.010063 0.006248 +In 4.38685 1.46707 7.32308 -0.014766 0.014915 0.006421 +In 7.29952 4.36184 1.48427 0.003281 -0.009781 -0.001988 +In 4.36184 7.29952 1.48427 -0.009781 0.003281 -0.001988 +In 10.26245 4.36217 4.3744 0.001847 -0.005544 0.010612 +In 4.36217 10.26245 4.3744 -0.005544 0.001847 0.010612 +In 4.38695 4.38695 10.2408 -0.012059 -0.012059 -0.009104 +In 1.46921 1.46921 4.39876 -0.003457 -0.003457 0.010204 +In 1.46834 4.38571 1.45503 -0.004416 0.005083 -0.001022 +In 4.38571 1.46834 1.45503 0.005083 -0.004416 -0.001022 +In 4.38454 4.38454 4.39924 0.004683 0.004683 0.007701 +P 11.70021 11.70021 8.80518 0.025839 0.025839 0.001507 +P 0.05077 8.76724 0.06546 -0.004146 0.002856 -0.017146 +P 8.76724 0.05077 0.06546 0.002856 -0.004146 -0.017146 +P 0.0493 8.79473 5.79345 -0.002762 -0.006074 0.006092 +P 11.69955 5.86079 8.75835 0.030219 -0.025437 0.015789 +P 8.79473 0.0493 5.79345 -0.006074 -0.002762 0.006092 +P 8.79535 5.80441 0.06283 -0.007467 0.003419 -0.012845 +P 5.86079 11.69955 8.75835 -0.025437 0.030219 0.015789 +P 5.80441 8.79535 0.06283 0.003419 -0.007467 -0.012845 +P 8.76536 5.80519 5.79493 0.012949 0.001877 0.003717 +P 5.80519 8.76536 5.79493 0.001877 0.012949 0.003717 +P 5.86134 5.86134 8.80356 -0.027526 -0.027526 0.004717 +P 2.9272 8.78068 8.78078 -0.003962 0.000161 0.007661 +P 8.78068 2.9272 8.78078 0.000161 -0.003962 0.007661 +P 8.78074 8.78074 2.92724 0.002044 0.002044 0.002406 +P 2.93171 0.00091 -0.00779 -0.001571 0.003742 -0.011415 +P 0.00091 2.93171 -0.00779 0.003742 -0.001571 -0.011415 +P 0.01358 0.01358 2.92552 0.002811 0.002811 -0.016391 +P 2.9191 0.00372 5.86782 0.014778 -0.00842 -0.005565 +P 0.00372 2.9191 5.86782 -0.00842 0.014778 -0.005565 +P 2.92057 5.85206 11.69661 0.006564 0.00159 -0.002125 +P 0.01477 5.84114 2.93247 0.001114 -0.006599 0.014847 +P 5.85206 2.92057 11.69661 0.00159 0.006564 -0.002125 +P 5.84114 0.01477 2.93247 -0.006599 0.001114 0.014847 +P 2.93321 5.8506 5.86624 -0.009591 0.000896 0.002387 +P 5.8506 2.93321 5.86624 0.000896 -0.009591 0.002387 +P 5.84078 5.84078 2.92663 -0.006297 -0.006297 -0.0284 +P 2.92716 2.92716 8.78161 -0.002677 -0.002677 0.010319 +P 2.93259 8.77971 2.93174 -0.020021 0.005932 -0.014108 +P 8.77971 2.93259 2.93174 0.005932 -0.020021 -0.014108 +P 2.92707 2.92707 2.92645 -0.000125 -0.000125 0.000378 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34748747 stress="-2.67729 0.00041 -0.00253 0.00041 -2.67729 -0.00252 -0.00253 -0.00252 -0.6937" pbc="T T T" +In 8.78176 8.78176 8.78235 0.003074 0.003074 0.007608 +In 10.30827 10.30827 10.40926 -0.005373 -0.005373 -0.030285 +In 10.30683 7.25353 7.15773 0.012562 0.007827 0.037274 +In 7.25353 10.30683 7.15773 0.007827 0.012562 0.037274 +In 7.25368 7.25368 10.40627 0.003711 0.003711 -0.031222 +In 1.45435 10.24263 7.33131 0.000792 0.00568 -0.012474 +In 1.45406 7.3197 10.232 0.00459 -0.004943 0.027547 +In 10.24263 1.45435 7.33131 0.00568 0.000792 -0.012474 +In 10.25172 7.3099 1.48534 0.009534 -0.010603 -0.000123 +In 7.3197 1.45406 10.232 -0.004943 0.00459 0.027547 +In 7.3099 10.25172 1.48534 -0.010603 0.009534 -0.000123 +In 10.252 10.252 4.36954 0.000887 0.000887 0.013023 +In 10.2427 4.39822 10.23285 0.007146 -0.00755 0.022793 +In 4.39822 10.2427 10.23285 -0.00755 0.007146 0.022793 +In 7.31035 7.31035 4.37038 -0.002883 -0.002883 0.002148 +In 7.31767 4.39871 7.3311 0.001125 -0.005777 -0.015661 +In 4.39871 7.31767 7.3311 -0.005777 0.001125 -0.015661 +In 1.46956 1.46956 10.23993 -0.002323 -0.002323 0.019165 +In 1.4964 10.25813 1.48745 -0.010919 0.01734 -0.019804 +In 10.25813 1.4964 1.48745 0.01734 -0.010919 -0.019804 +In 1.49672 7.30231 4.37359 -0.013267 -0.009 0.001621 +In 1.47 4.38505 7.32635 -0.006278 -0.016262 -0.017095 +In 7.30231 1.49672 4.37359 -0.009 -0.013267 0.001621 +In 4.38505 1.47 7.32635 -0.016262 -0.006278 -0.017095 +In 7.30104 4.36035 1.48356 -0.006014 -0.002249 -0.019197 +In 4.36035 7.30104 1.48356 -0.002249 -0.006014 -0.019197 +In 10.26159 4.36068 4.37621 0.003396 0.005556 -0.006344 +In 4.36068 10.26159 4.37621 0.005556 0.003396 -0.006344 +In 4.38472 4.38472 10.23677 -0.002632 -0.002632 0.03921 +In 1.46898 1.46898 4.39974 -0.002371 -0.002371 0.005129 +In 1.46895 4.38439 1.45419 -0.011804 0.018749 -0.002292 +In 4.38439 1.46895 1.45419 0.018749 -0.011804 -0.002292 +In 4.38436 4.38436 4.40075 0.006124 0.006124 -0.004049 +P 11.70384 11.70384 8.80522 0.02169 0.02169 -0.007792 +P 0.05043 8.76578 0.06373 -0.006267 0.019417 -0.022149 +P 8.76578 0.05043 0.06373 0.019417 -0.006267 -0.022149 +P 0.04933 8.79629 5.79456 -0.011015 -0.024797 0.017962 +P 11.70401 5.85662 8.7619 0.015612 -0.01337 -0.013072 +P 8.79629 0.04933 5.79456 -0.024797 -0.011015 0.017962 +P 8.79688 5.80474 0.06073 -0.026254 0.007116 -0.010978 +P 5.85662 11.70401 8.7619 -0.01337 0.015612 -0.013072 +P 5.80474 8.79688 0.06073 0.007116 -0.026254 -0.010978 +P 8.76514 5.8057 5.79639 0.011834 -0.001674 0.007465 +P 5.8057 8.76514 5.79639 -0.001674 0.011834 0.007465 +P 5.85713 5.85713 8.8035 -0.014288 -0.014288 -0.00325 +P 2.92677 8.78079 8.78229 0.001595 -0.001652 -0.009789 +P 8.78079 2.92677 8.78229 -0.001652 0.001595 -0.009789 +P 8.78126 8.78126 2.92688 -0.004418 -0.004418 0.008196 +P 2.93195 0.00264 -0.01074 -0.004881 -0.011652 0.00168 +P 0.00264 2.93195 -0.01074 -0.011652 -0.004881 0.00168 +P 0.01389 0.01389 2.92531 0.006525 0.006525 -0.035328 +P 2.91953 0.0038 5.86879 0.015263 0.001757 0.00371 +P 0.0038 2.91953 5.86879 0.001757 0.015263 0.00371 +P 2.92028 5.85092 11.69427 0.014971 0.007013 0.008399 +P 0.01491 5.84055 2.93218 0.0053 -0.006099 0.029653 +P 5.85092 2.92028 11.69427 0.007013 0.014971 0.008399 +P 5.84055 0.01491 2.93218 -0.006099 0.0053 0.029653 +P 2.93258 5.84915 5.86877 0.000388 0.013669 -0.006011 +P 5.84915 2.93258 5.86877 0.013669 0.000388 -0.006011 +P 5.84017 5.84017 2.92443 -0.006159 -0.006159 -0.017167 +P 2.9269 2.9269 8.78389 -0.003553 -0.003553 -0.01482 +P 2.92996 8.78078 2.92934 0.006274 -0.001087 0.012567 +P 8.78078 2.92996 2.92934 -0.001087 0.006274 0.012567 +P 2.92686 2.92686 2.92558 0.000896 0.000896 0.01807 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3485934 stress="-2.616 -0.01658 0.00498 -0.01658 -2.616 0.00498 0.00498 0.00498 -0.77276" pbc="T T T" +In 8.78223 8.78223 8.78342 -0.000563 -0.000563 -0.00046 +In 10.30953 10.30953 10.40441 0.004622 0.004622 -0.026333 +In 10.30905 7.25238 7.1635 0.005569 -0.003596 0.02315 +In 7.25238 10.30905 7.1635 -0.003596 0.005569 0.02315 +In 7.25233 7.25233 10.40111 -0.002639 -0.002639 -0.024271 +In 1.45495 10.24334 7.33116 0.000302 -0.001095 -0.013507 +In 1.45487 7.31922 10.23331 0.00383 -0.001909 0.013758 +In 10.24334 1.45495 7.33116 -0.001095 0.000302 -0.013507 +In 10.25253 7.30909 1.4855 0.00486 -0.006204 -0.002283 +In 7.31922 1.45487 10.23331 -0.001909 0.00383 0.013758 +In 7.30909 10.25253 1.4855 -0.006204 0.00486 -0.002283 +In 10.25249 10.25249 4.36987 0.001461 0.001461 0.011253 +In 10.24316 4.3974 10.2337 -0.001767 0.000343 0.011363 +In 4.3974 10.24316 10.2337 0.000343 -0.001767 0.011363 +In 7.30976 7.30976 4.37022 -0.005366 -0.005366 0.004866 +In 7.31762 4.39814 7.33092 0.00346 -0.001867 -0.013029 +In 4.39814 7.31762 7.33092 -0.001867 0.00346 -0.013029 +In 1.4704 1.4704 10.2404 0.000633 0.000633 0.018738 +In 1.49609 10.25924 1.48487 -0.00842 0.001725 -0.01108 +In 10.25924 1.49609 1.48487 0.001725 -0.00842 -0.01108 +In 1.4966 7.302 4.37453 -0.011208 -0.000914 0.003218 +In 1.47087 4.38283 7.32648 -0.000139 -0.002279 -0.022757 +In 7.302 1.4966 4.37453 -0.000914 -0.011208 0.003218 +In 4.38283 1.47087 7.32648 -0.002279 -0.000139 -0.022757 +In 7.30126 4.35944 1.4816 0.00118 0.004711 -0.004949 +In 4.35944 7.30126 1.4816 0.004711 0.00118 -0.004949 +In 10.26146 4.36044 4.37654 -0.00342 0.004891 -0.003032 +In 4.36044 10.26146 4.37654 0.004891 -0.00342 -0.003032 +In 4.38343 4.38343 10.23814 -0.003014 -0.003014 0.027385 +In 1.46867 1.46867 4.40064 -0.002669 -0.002669 0.000656 +In 1.46825 4.38534 1.45359 -0.004351 0.008797 0.006215 +In 4.38534 1.46825 1.45359 0.008797 -0.004351 0.006215 +In 4.38479 4.38479 4.40112 0.006264 0.006264 -0.004689 +P 11.70739 11.70739 8.80459 0.008714 0.008714 -0.011056 +P 0.04974 8.76672 0.06105 -0.010322 0.012616 -0.009254 +P 8.76672 0.04974 0.06105 0.012616 -0.010322 -0.009254 +P 0.04842 8.79495 5.79659 -0.008244 -0.012425 0.013026 +P 11.70745 5.85351 8.7625 0.008597 -0.008132 -0.00092 +P 8.79495 0.04842 5.79659 -0.012425 -0.008244 0.013026 +P 8.79541 5.8055 0.05881 -0.013495 0.009168 -0.006645 +P 5.85351 11.70745 8.7625 -0.008132 0.008597 -0.00092 +P 5.8055 8.79541 0.05881 0.009168 -0.013495 -0.006645 +P 8.76603 5.8058 5.79771 0.01131 0.009657 0.010846 +P 5.8058 8.76603 5.79771 0.009657 0.01131 0.010846 +P 5.85392 5.85392 8.80321 -0.008022 -0.008022 -0.009469 +P 2.92671 8.78071 8.78219 0.000573 -0.000285 -0.004855 +P 8.78071 2.92671 8.78219 -0.000285 0.000573 -0.004855 +P 8.78114 8.78114 2.9274 -0.002143 -0.002143 0.001339 +P 2.93165 0.00248 -0.012 0.002106 -0.000787 0.012561 +P 0.00248 2.93165 -0.012 -0.000787 0.002106 0.012561 +P 0.01458 0.01458 2.92225 0.000819 0.000819 -0.008917 +P 2.92101 0.00398 5.86957 -0.001002 -0.000557 -0.007211 +P 0.00398 2.92101 5.86957 -0.000557 -0.001002 -0.007211 +P 2.9214 5.85096 11.69386 -8.5e-5 0.001062 0.014359 +P 0.01542 5.83976 2.93453 0.000368 0.000998 0.009747 +P 5.85096 2.9214 11.69386 0.001062 -8.5e-5 0.014359 +P 5.83976 0.01542 2.93453 0.000998 0.000368 0.009747 +P 2.93232 5.8496 5.86948 0.001628 0.003126 -0.009467 +P 5.8496 2.93232 5.86948 0.003126 0.001628 -0.009467 +P 5.83936 5.83936 2.92194 0.000571 0.000571 -0.005743 +P 2.92649 2.92649 8.78373 0.000466 0.000466 -0.004629 +P 2.92923 8.7812 2.92924 0.003498 -0.001314 0.004847 +P 8.7812 2.92923 2.92924 -0.001314 0.003498 0.004847 +P 2.92684 2.92684 2.92668 0.000305 0.000305 0.00313 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34834918 stress="-2.5508 -0.03418 0.01347 -0.03418 -2.5508 0.01347 0.01347 0.01347 -0.86054" pbc="T T T" +In 8.78271 8.78271 8.78454 -0.004432 -0.004432 -0.008949 +In 10.31085 10.31085 10.39935 0.015352 0.015352 -0.022576 +In 10.31138 7.25119 7.16952 -0.001481 -0.0156 0.008972 +In 7.25119 10.31138 7.16952 -0.0156 -0.001481 0.008972 +In 7.25092 7.25092 10.39571 -0.009435 -0.009435 -0.017482 +In 1.45557 10.24407 7.33101 -0.000244 -0.008152 -0.014505 +In 1.45573 7.31872 10.23469 0.002978 0.001247 -0.000746 +In 10.24407 1.45557 7.33101 -0.008152 -0.000244 -0.014505 +In 10.25338 7.30824 1.48566 -1.7e-5 -0.001623 -0.004514 +In 7.31872 1.45573 10.23469 0.001247 0.002978 -0.000746 +In 7.30824 10.25338 1.48566 -0.001623 -1.7e-5 -0.004514 +In 10.253 10.253 4.37021 0.002014 0.002014 0.009408 +In 10.24363 4.39654 10.23459 -0.011108 0.0087 -0.000711 +In 4.39654 10.24363 10.23459 0.0087 -0.011108 -0.000711 +In 7.30915 7.30915 4.37006 -0.007925 -0.007925 0.00767 +In 7.31757 4.39754 7.33072 0.005868 0.002247 -0.010207 +In 4.39754 7.31757 7.33072 0.002247 0.005868 -0.010207 +In 1.47129 1.47129 10.24089 0.003797 0.003797 0.01833 +In 1.49577 10.2604 1.48217 -0.005869 -0.014553 -0.001942 +In 10.2604 1.49577 1.48217 -0.014553 -0.005869 -0.001942 +In 1.49649 7.30167 4.37552 -0.009036 0.00749 0.004902 +In 1.47177 4.38051 7.32661 0.006347 0.012322 -0.028598 +In 7.30167 1.49649 4.37552 0.00749 -0.009036 0.004902 +In 4.38051 1.47177 7.32661 0.012322 0.006347 -0.028598 +In 7.30149 4.3585 1.47956 0.008713 0.012031 0.009969 +In 4.3585 7.30149 1.47956 0.012031 0.008713 0.009969 +In 10.26133 4.36018 4.37689 -0.010522 0.004164 0.000443 +In 4.36018 10.26133 4.37689 0.004164 -0.010522 0.000443 +In 4.38209 4.38209 10.23957 -0.003464 -0.003464 0.014894 +In 1.46835 1.46835 4.40158 -0.002947 -0.002947 -0.004013 +In 1.46752 4.38633 1.45297 0.003388 -0.001531 0.015042 +In 4.38633 1.46752 1.45297 -0.001531 0.003388 0.015042 +In 4.38524 4.38524 4.40152 0.006416 0.006416 -0.005394 +P 0.00359 0.00359 8.80393 -0.00494 -0.00494 -0.014561 +P 0.04902 8.76769 0.05825 -0.014599 0.005467 0.004158 +P 8.76769 0.04902 0.05825 0.005467 -0.014599 0.004158 +P 0.04747 8.79355 5.79872 -0.005434 0.000514 0.007903 +P 0.00353 5.85026 8.76313 0.001268 -0.002625 0.011763 +P 8.79355 0.04747 5.79872 0.000514 -0.005434 0.007903 +P 8.79387 5.80629 0.0568 -0.000127 0.011336 -0.00215 +P 5.85026 0.00353 8.76313 -0.002625 0.001268 0.011763 +P 5.80629 8.79387 0.0568 0.011336 -0.000127 -0.00215 +P 8.76695 5.80591 5.7991 0.010644 0.021437 0.014346 +P 5.80591 8.76695 5.7991 0.021437 0.010644 0.014346 +P 5.85057 5.85057 8.80289 -0.001459 -0.001459 -0.015965 +P 2.92663 8.78062 8.78208 -0.000491 0.001145 0.000293 +P 8.78062 2.92663 8.78208 0.001145 -0.000491 0.000293 +P 8.78101 8.78101 2.92794 0.000227 0.000227 -0.00577 +P 2.93134 0.00232 -0.01333 0.0094 0.010588 0.023975 +P 0.00232 2.93134 -0.01333 0.010588 0.0094 0.023975 +P 0.01531 0.01531 2.91904 -0.005077 -0.005077 0.018655 +P 2.92256 0.00417 5.87038 -0.018023 -0.00306 -0.018706 +P 0.00417 2.92256 5.87038 -0.00306 -0.018023 -0.018706 +P 2.92257 5.851 11.69343 -0.015867 -0.005162 0.020608 +P 0.01595 5.83893 2.93698 -0.004734 0.008383 -0.011061 +P 5.851 2.92257 11.69343 -0.005162 -0.015867 0.020608 +P 5.83893 0.01595 2.93698 0.008383 -0.004734 -0.011061 +P 2.93204 5.85008 5.87021 0.002918 -0.007883 -0.013117 +P 5.85008 2.93204 5.87021 -0.007883 0.002918 -0.013117 +P 5.83852 5.83852 2.91934 0.007557 0.007557 0.00618 +P 2.92605 2.92605 8.78357 0.004696 0.004696 0.006088 +P 2.92847 8.78164 2.92915 0.000632 -0.001565 -0.003194 +P 8.78164 2.92847 2.92915 -0.001565 0.000632 -0.003194 +P 2.92681 2.92681 2.92783 -0.000302 -0.000302 -0.012365 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.20076796 stress="-0.52307 -0.57828 1.01843 -0.57828 -0.52307 1.01843 1.01843 1.01843 -5.27164" pbc="T T T" +In 8.78064 8.78064 8.78064 0.009153 0.009153 -0.00222 +In 10.3919 10.3919 10.15403 0.151606 0.151606 0.31524 +In 10.3919 7.16937 7.40725 0.15391 -0.164954 -0.301678 +In 7.16937 10.3919 7.40725 -0.164954 0.15391 -0.301678 +In 7.16937 7.16937 10.15403 -0.175152 -0.175152 0.308856 +In 1.48622 10.24421 7.30006 -0.027374 -0.023528 0.013752 +In 1.48622 7.31707 10.26122 -0.031907 0.008546 -0.005542 +In 10.24421 1.48622 7.30006 -0.023528 -0.027374 0.013752 +In 10.22574 7.33553 1.42004 0.015336 -0.022237 0.023967 +In 7.31707 1.48622 10.26122 0.008546 -0.031907 -0.005542 +In 7.33553 10.22574 1.42004 -0.022237 0.015336 0.023967 +In 10.22574 10.22574 4.43371 0.07447 0.07447 -0.178561 +In 10.24421 4.36754 10.26122 -0.058057 0.135189 -0.050841 +In 4.36754 10.24421 10.26122 0.135189 -0.058057 -0.050841 +In 7.33553 7.33553 4.43371 -0.084778 -0.084778 -0.175104 +In 7.31707 4.36754 7.30006 0.046607 0.133148 0.054621 +In 4.36754 7.31707 7.30006 0.133148 0.046607 0.054621 +In 1.53539 1.53539 10.26054 -0.075259 -0.075259 0.029369 +In 1.47123 10.24391 1.46227 -0.048416 -0.001871 0.030049 +In 10.24391 1.47123 1.46227 -0.001871 -0.048416 0.030049 +In 1.47123 7.31737 4.39149 -0.111731 -0.076898 -0.081069 +In 1.53539 4.31837 7.30073 -0.283211 0.364183 -0.256804 +In 7.31737 1.47123 4.39149 -0.076898 -0.111731 -0.081069 +In 4.31837 1.53539 7.30073 0.364183 -0.283211 -0.256804 +In 7.31737 4.38253 1.46227 0.047861 0.14981 0.090718 +In 4.38253 7.31737 1.46227 0.14981 0.047861 0.090718 +In 10.24391 4.38253 4.39149 -0.00336 0.225178 -0.153434 +In 4.38253 10.24391 4.39149 0.225178 -0.00336 -0.153434 +In 4.31837 4.31837 10.26054 0.479783 0.479783 0.406054 +In 1.46202 1.46202 4.38823 -0.066905 -0.066905 -0.065668 +In 1.46202 4.39174 1.46553 0.011097 0.081028 0.109208 +In 4.39174 1.46202 1.46553 0.081028 0.011097 0.109208 +In 4.39174 4.39174 4.38823 0.066548 0.066548 -0.14075 +P 0.12798 0.12798 8.73161 -0.024927 -0.024927 -0.038011 +P 0.00126 8.80707 11.68046 0.030266 0.032429 -0.015476 +P 8.80707 0.00126 11.68046 0.032429 0.030266 -0.015476 +P 0.00126 8.7542 5.88082 0.023152 -0.015102 0.000617 +P 0.12798 5.72578 8.82967 -0.050468 0.062682 0.016151 +P 8.7542 0.00126 5.88082 -0.015102 0.023152 0.000617 +P 8.7542 5.8525 11.68046 -0.016423 -0.009068 -0.016845 +P 5.72578 0.12798 8.82967 0.062682 -0.050468 0.016151 +P 5.8525 8.7542 11.68046 -0.009068 -0.016423 -0.016845 +P 8.80707 5.8525 5.88082 0.028146 -0.010264 -0.000829 +P 5.8525 8.80707 5.88082 -0.010264 0.028146 -0.000829 +P 5.72578 5.72578 8.73161 0.096035 0.096035 -0.017767 +P 2.93354 8.78064 8.78064 -0.066804 0.004342 -0.002232 +P 8.78064 2.93354 8.78064 0.004342 -0.066804 -0.002232 +P 8.78064 8.78064 2.91633 0.00285 0.00285 0.103452 +P 2.93797 0.00671 0.00605 -0.161697 0.049158 0.060342 +P 0.00671 2.93797 0.00605 0.049158 -0.161697 0.060342 +P 11.7055 11.7055 2.92002 -0.121885 -0.121885 0.194684 +P 2.9438 0.00371 5.83789 -0.120688 0.087898 0.036442 +P 0.00371 2.9438 5.83789 0.087898 -0.120688 0.036442 +P 2.9438 5.85004 0.01587 -0.11669 -0.061402 -0.034428 +P 11.69126 5.87002 2.89963 0.005718 0.006753 0.131404 +P 5.85004 2.9438 0.01587 -0.061402 -0.11669 -0.034428 +P 5.87002 11.69126 2.89963 0.006753 0.005718 0.131404 +P 2.93797 5.84705 5.84771 -0.183245 -0.009968 -0.102899 +P 5.84705 2.93797 5.84771 -0.009968 -0.183245 -0.102899 +P 5.85578 5.85578 2.92002 0.135698 0.135698 0.197994 +P 2.96903 2.96903 8.76678 -0.491507 -0.491507 0.118144 +P 2.93045 8.78009 2.93047 -0.035023 0.013266 -0.035678 +P 8.78009 2.93045 2.93047 0.013266 -0.035023 -0.035678 +P 2.92463 2.92463 2.93516 0.018953 0.018953 -0.074738 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35008653 stress="-1.17582 0.05579 -0.00178 0.05579 -1.17582 -0.00178 -0.00178 -0.00178 -4.16154" pbc="T T T" +In 8.78473 8.78473 8.7802 -0.009566 -0.009566 0.003107 +In 10.38875 10.38875 10.23727 -0.005665 -0.005665 0.038888 +In 10.386 7.17876 7.31972 -0.002541 0.000367 -0.029584 +In 7.17876 10.386 7.31972 0.000367 -0.002541 -0.029584 +In 7.17884 7.17884 10.23921 0.000744 0.000744 0.024298 +In 1.48344 10.24392 7.29624 -0.006483 -0.003878 0.021485 +In 1.48267 7.32006 10.26246 -0.005236 0.000837 -0.017847 +In 10.24392 1.48344 7.29624 -0.003878 -0.006483 0.021485 +In 10.2269 7.33893 1.43066 -0.000182 -0.008704 0.00129 +In 7.32006 1.48267 10.26246 0.000837 -0.005236 -0.017847 +In 7.33893 10.2269 1.43066 -0.008704 -0.000182 0.00129 +In 10.22602 10.22602 4.41865 -0.002083 -0.002083 0.010044 +In 10.24402 4.37369 10.26151 -0.000302 0.00169 -0.011461 +In 4.37369 10.24402 10.26151 0.00169 -0.000302 -0.011461 +In 7.33824 7.33824 4.42038 -0.003397 -0.003397 0.004448 +In 7.32089 4.37322 7.29668 -0.004832 0.00211 0.015004 +In 4.37322 7.32089 7.29668 0.00211 -0.004832 0.015004 +In 1.50066 1.50066 10.27282 -0.000539 -0.000539 -0.023435 +In 1.45935 10.24459 1.48689 0.010386 0.005722 -0.008805 +In 10.24459 1.45935 1.48689 0.005722 0.010386 -0.008805 +In 1.45876 7.32217 4.36252 0.014267 -0.006891 0.014709 +In 1.4997 4.35747 7.28426 -0.000456 0.005251 0.028396 +In 7.32217 1.45876 4.36252 -0.006891 0.014267 0.014709 +In 4.35747 1.4997 7.28426 0.005251 -0.000456 0.028396 +In 7.32166 4.39559 1.48882 -0.010065 -0.00026 -0.009922 +In 4.39559 7.32166 1.48882 -0.00026 -0.010065 -0.009922 +In 10.24398 4.39576 4.36456 0.001172 -0.005323 0.008163 +In 4.39576 10.24398 4.36456 -0.005323 0.001172 0.008163 +In 4.35856 4.35856 10.27514 0.005022 0.005022 -0.01764 +In 1.45487 1.45487 4.3761 0.023914 0.023914 -0.002433 +In 1.45587 4.40051 1.47758 0.014608 -0.019873 -0.008629 +In 4.40051 1.45587 1.47758 -0.019873 0.014608 -0.008629 +In 4.39973 4.39973 4.37505 -0.014136 -0.014136 0.007385 +P 0.09377 0.09377 8.73589 -0.010771 -0.010771 -0.000174 +P 0.0151 8.80269 11.70674 0.0145 -0.017158 -0.012423 +P 8.80269 0.0151 11.70674 -0.017158 0.0145 -0.012423 +P 0.01494 8.76365 5.85232 0.010865 0.012501 0.001283 +P 0.09147 5.76449 8.82073 -0.007111 0.015713 0.003734 +P 8.76365 0.01494 5.85232 0.012501 0.010865 0.001283 +P 8.76359 5.84077 0.00014 0.008203 -0.008438 -0.011083 +P 5.76449 0.09147 8.82073 0.015713 -0.007111 0.003734 +P 5.84077 8.76359 0.00014 -0.008438 0.008203 -0.011083 +P 8.80205 5.84115 5.85259 -0.016702 -0.009845 0.001195 +P 5.84115 8.80205 5.85259 -0.009845 -0.016702 0.001195 +P 5.76422 5.76422 8.73645 0.024734 0.024734 0.006917 +P 2.92796 8.78226 8.77952 -0.001393 -0.002491 0.001311 +P 8.78226 2.92796 8.77952 -0.002491 -0.001393 0.001311 +P 8.78181 8.78181 2.92487 0.000632 0.000632 0.00377 +P 2.91775 0.00018 0.02703 0.026037 0.007394 -0.020245 +P 0.00018 2.91775 0.02703 0.007394 0.026037 -0.020245 +P 11.68611 11.68611 2.9463 0.025983 0.025983 -0.001854 +P 2.93773 -0.00019 5.82446 -0.013189 0.008242 0.01886 +P -0.00019 2.93773 5.82446 0.008242 -0.013189 0.01886 +P 2.93806 5.85715 0.02862 -0.017704 -0.004858 -0.022168 +P 11.68588 5.87765 2.9066 0.021842 -0.021127 -0.013119 +P 5.85715 2.93806 0.02862 -0.004858 -0.017704 -0.022168 +P 5.87765 11.68588 2.9066 -0.021127 0.021842 -0.013119 +P 2.91737 5.85779 5.82281 0.021291 -0.00347 0.020804 +P 5.85779 2.91737 5.82281 -0.00347 0.021291 0.020804 +P 5.87755 5.87755 2.94677 -0.023742 -0.023742 -0.002726 +P 2.93076 2.93076 8.77998 -0.008851 -0.008851 -0.00815 +P 2.92746 8.78401 2.92508 0.000256 -0.003457 0.006178 +P 8.78401 2.92746 2.92508 -0.003457 0.000256 0.006178 +P 2.92763 2.92763 2.92624 -0.003563 -0.003563 0.003304 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34874576 stress="-1.20651 -0.0358 0.13491 -0.0358 -1.20651 0.13491 0.13491 0.13491 -3.92075" pbc="T T T" +In 8.78474 8.78474 8.78003 -0.010165 -0.010165 0.004659 +In 10.38122 10.38122 10.25106 0.019999 0.019999 -0.00184 +In 10.37975 7.18497 7.30903 0.002587 -0.006726 -0.028445 +In 7.18497 10.37975 7.30903 -0.006726 0.002587 -0.028445 +In 7.18377 7.18377 10.24882 0.017537 0.017537 0.047744 +In 1.48371 10.24755 7.2973 -0.008191 -0.028583 0.023266 +In 1.48144 7.31711 10.26082 0.010149 0.015877 -0.015346 +In 10.24755 1.48371 7.2973 -0.028583 -0.008191 0.023266 +In 10.22727 7.3375 1.43237 0.002122 0.001721 -0.004539 +In 7.31711 1.48144 10.26082 0.015877 0.010149 -0.015346 +In 7.3375 10.22727 1.43237 0.001721 0.002122 -0.004539 +In 10.22631 10.22631 4.41785 -0.004261 -0.004261 0.007446 +In 10.2473 4.37496 10.25951 -0.021992 -0.006385 -0.002451 +In 4.37496 10.2473 10.25951 -0.006385 -0.021992 -0.002451 +In 7.33865 7.33865 4.41971 -0.008866 -0.008866 0.001413 +In 7.31623 4.37355 7.29826 0.026475 0.002969 0.0128 +In 4.37355 7.31623 7.29826 0.002969 0.026475 0.0128 +In 1.49552 1.49552 10.2687 0.032875 0.032875 0.009094 +In 1.45893 10.2482 1.48935 0.022452 -0.022245 -0.020612 +In 10.2482 1.45893 1.48935 -0.022245 0.022452 -0.020612 +In 1.46047 7.31909 4.36149 0.011131 0.01211 0.002346 +In 1.49696 4.35933 7.28988 0.010644 0.010683 -0.001177 +In 7.31909 1.46047 4.36149 0.01211 0.011131 0.002346 +In 4.35933 1.49696 7.28988 0.010683 0.010644 -0.001177 +In 7.31749 4.39515 1.48885 0.013683 -0.003389 0.000494 +In 4.39515 7.31749 1.48885 -0.003389 0.013683 0.000494 +In 10.24837 4.39327 4.36344 -0.027283 0.012174 0.010861 +In 4.39327 10.24837 4.36344 0.012174 -0.027283 0.010861 +In 4.3596 4.3596 10.26943 0.011955 0.011955 -0.005498 +In 1.45608 1.45608 4.37797 0.03435 0.03435 -0.00809 +In 1.45631 4.40058 1.47556 0.032682 -0.031077 -0.011446 +In 4.40058 1.45631 1.47556 -0.031077 0.032682 -0.011446 +In 4.39923 4.39923 4.37832 -0.021732 -0.021732 -0.010727 +P 0.0889 0.0889 8.74164 -0.05079 -0.05079 -0.017821 +P 0.01799 8.8002 0.00062 0.019601 -0.018289 0.020595 +P 8.8002 0.01799 0.00062 -0.018289 0.019601 0.020595 +P 0.01823 8.76464 5.84837 0.01498 0.024407 0.007877 +P 0.0852 5.77198 8.81569 -0.011159 0.0092 0.009294 +P 8.76464 0.01823 5.84837 0.024407 0.01498 0.007877 +P 8.7653 5.83821 0.00407 0.009204 -0.013297 -0.022477 +P 5.77198 0.0852 8.81569 0.0092 -0.011159 0.009294 +P 5.83821 8.7653 0.00407 -0.013297 0.009204 -0.022477 +P 8.79952 5.83879 5.84946 -0.006509 -0.0291 -0.002471 +P 5.83879 8.79952 5.84946 -0.0291 -0.006509 -0.002471 +P 5.77316 5.77316 8.74303 -0.009849 -0.009849 -0.016905 +P 2.92795 8.78153 8.77991 0.001876 0.003617 -0.005529 +P 8.78153 2.92795 8.77991 0.003617 0.001876 -0.005529 +P 8.78135 8.78135 2.92466 0.009686 0.009686 0.002222 +P 2.91715 0.00178 0.02675 0.026044 0.000347 -0.034829 +P 0.00178 2.91715 0.02675 0.000347 0.026044 -0.034829 +P 11.68818 11.68818 2.94907 0.017157 0.017157 -0.004396 +P 2.93871 0.00215 5.82505 -0.018056 0.007797 0.035308 +P 0.00215 2.93871 5.82505 0.007797 -0.018056 0.035308 +P 2.9401 5.85568 0.02653 -0.035002 -0.00673 -0.030582 +P 11.68775 5.87578 2.90393 0.020295 -0.014821 0.008617 +P 5.85568 2.9401 0.02653 -0.00673 -0.035002 -0.030582 +P 5.87578 11.68775 2.90393 -0.014821 0.020295 0.008617 +P 2.91638 5.85715 5.82294 0.020395 -0.019472 0.047076 +P 5.85715 2.91638 5.82294 -0.019472 0.020395 0.047076 +P 5.87661 5.87661 2.94896 -0.025664 -0.025664 -0.0076 +P 2.93007 2.93007 8.77953 -0.017932 -0.017932 0.003209 +P 2.92829 8.78412 2.92522 -0.005592 -0.007473 -0.003194 +P 8.78412 2.92829 2.92522 -0.007473 -0.005592 -0.003194 +P 2.92768 2.92768 2.92576 0.001848 0.001848 0.006219 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34971316 stress="-1.26044 -0.05642 0.06666 -0.05642 -1.26044 0.06666 0.06666 0.06666 -3.71528" pbc="T T T" +In 8.78398 8.78398 8.78026 -0.004102 -0.004102 0.000819 +In 10.37778 10.37778 10.25997 0.008373 0.008373 0.004656 +In 10.37585 7.18855 7.29988 0.00322 -0.002533 -0.022949 +In 7.18855 10.37585 7.29988 -0.002533 0.00322 -0.022949 +In 7.18832 7.18832 10.25871 0.009002 0.009002 0.02981 +In 1.48327 10.24778 7.29973 -0.006761 -0.022169 0.014879 +In 1.48139 7.31636 10.2586 0.005819 0.017902 -0.01302 +In 10.24778 1.48327 7.29973 -0.022169 -0.006761 0.014879 +In 10.22768 7.33669 1.43316 0.009049 -0.007043 0.000774 +In 7.31636 1.48139 10.2586 0.017902 0.005819 -0.01302 +In 7.33669 10.22768 1.43316 -0.007043 0.009049 0.000774 +In 10.22618 10.22618 4.41788 0.011635 0.011635 -0.001264 +In 10.2478 4.37532 10.25802 -0.019775 -0.002629 -0.00916 +In 4.37532 10.2478 10.25802 -0.002629 -0.019775 -0.00916 +In 7.33825 7.33825 4.41937 -0.015641 -0.015641 -0.007088 +In 7.31516 4.37399 7.30026 0.026803 0.005098 0.011602 +In 4.37399 7.31516 7.30026 0.005098 0.026803 0.011602 +In 1.49462 1.49462 10.26668 0.011678 0.011678 0.004528 +In 1.46033 10.2489 1.48943 0.023104 -0.011997 -0.01925 +In 10.2489 1.46033 1.48943 -0.011997 0.023104 -0.01925 +In 1.46242 7.31798 4.36098 0.009455 0.004987 0.010662 +In 1.49596 4.36135 7.29348 0.001869 0.006638 -0.004714 +In 7.31798 1.46242 4.36098 0.004987 0.009455 0.010662 +In 4.36135 1.49596 7.29348 0.006638 0.001869 -0.004714 +In 7.31577 4.3946 1.48891 0.011968 -0.01305 -0.007472 +In 4.3946 7.31577 1.48891 -0.01305 0.011968 -0.007472 +In 10.2492 4.39256 4.36352 -0.014178 1.8e-5 0.009313 +In 4.39256 10.2492 4.36352 1.8e-5 -0.014178 0.009313 +In 4.36118 4.36118 10.26527 0.004694 0.004694 -0.001376 +In 1.45945 1.45945 4.3786 0.015445 0.015445 0.004905 +In 1.45905 4.39829 1.47338 0.01975 -0.018411 -0.010463 +In 4.39829 1.45905 1.47338 -0.018411 0.01975 -0.010463 +In 4.39727 4.39727 4.37966 -0.013697 -0.013697 -0.001521 +P 0.0819 0.0819 8.74407 -0.025099 -0.025099 -0.003454 +P 0.02137 8.7972 0.00308 0.009682 -0.005299 0.019305 +P 8.7972 0.02137 0.00308 -0.005299 0.009682 0.019305 +P 0.02151 8.76712 5.84636 0.009897 0.009335 0.001033 +P 0.08024 5.77758 8.81308 -0.012679 0.002492 0.004946 +P 8.76712 0.02151 5.84636 0.009335 0.009897 0.001033 +P 8.76712 5.83553 0.00497 0.005529 -0.01146 -0.002717 +P 5.77758 0.08024 8.81308 0.002492 -0.012679 0.004946 +P 5.83553 8.76712 0.00497 -0.01146 0.005529 -0.002717 +P 8.79736 5.83505 5.84721 -0.004057 -0.016389 -0.003587 +P 5.83505 8.79736 5.84721 -0.016389 -0.004057 -0.003587 +P 5.77829 5.77829 8.74608 -0.005335 -0.005335 -0.011872 +P 2.92808 8.78133 8.77975 0.004327 0.005206 -0.003196 +P 8.78133 2.92808 8.77975 0.005206 0.004327 -0.003196 +P 8.78177 8.78177 2.92469 0.003431 0.003431 0.000969 +P 2.9187 0.00286 0.02395 0.008723 -0.008259 -0.023792 +P 0.00286 2.9187 0.02395 -0.008259 0.008723 -0.023792 +P 11.69083 11.69083 2.95056 0.008097 0.008097 -0.014177 +P 2.938 0.00428 5.82808 -0.007319 -0.007475 0.026562 +P 0.00428 2.938 5.82808 -0.007475 -0.007319 0.026562 +P 2.93882 5.85421 0.02286 -0.015173 0.00182 -0.01793 +P 11.69051 5.87343 2.90283 0.013125 -0.011226 0.01567 +P 5.85421 2.93882 0.02286 0.00182 -0.015173 -0.01793 +P 5.87343 11.69051 2.90283 -0.011226 0.013125 0.01567 +P 2.91727 5.85526 5.82656 0.012055 -0.005912 0.029816 +P 5.85526 2.91727 5.82656 -0.005912 0.012055 0.029816 +P 5.87407 5.87407 2.94983 -0.015374 -0.015374 -0.010271 +P 2.92827 2.92827 8.77948 -0.001644 -0.001644 0.004527 +P 2.92841 8.78362 2.92506 0.001269 -0.004203 -0.004643 +P 8.78362 2.92841 2.92506 -0.004203 0.001269 -0.004643 +P 2.92784 2.92784 2.92592 0.00739 0.00739 -0.002532 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34822044 stress="-1.33839 -0.08581 -0.02751 -0.08581 -1.33839 -0.02751 -0.02751 -0.02751 -3.41377" pbc="T T T" +In 8.78291 8.78291 8.78059 0.003966 0.003966 -0.004811 +In 10.37296 10.37296 10.27247 -0.008073 -0.008073 0.014692 +In 10.37037 7.19356 7.28705 0.003536 0.004005 -0.015851 +In 7.19356 10.37037 7.28705 0.004005 0.003536 -0.015851 +In 7.19471 7.19471 10.27259 -0.001717 -0.001717 0.005697 +In 1.48265 10.24811 7.30315 -0.005054 -0.013229 0.003366 +In 1.48132 7.31532 10.25549 -0.000434 0.020823 -0.009997 +In 10.24811 1.48265 7.30315 -0.013229 -0.005054 0.003366 +In 10.22825 7.33555 1.43425 0.018912 -0.019527 0.008256 +In 7.31532 1.48132 10.25549 0.020823 -0.000434 -0.009997 +In 7.33555 10.22825 1.43425 -0.019527 0.018912 0.008256 +In 10.226 10.226 4.41793 0.033839 0.033839 -0.013202 +In 10.24851 4.37582 10.25592 -0.016721 0.002873 -0.018874 +In 4.37582 10.24851 10.25592 0.002873 -0.016721 -0.018874 +In 7.3377 7.3377 4.41891 -0.02527 -0.02527 -0.018802 +In 7.31365 4.37461 7.30306 0.027328 0.008349 0.010084 +In 4.37461 7.31365 7.30306 0.008349 0.027328 0.010084 +In 1.49336 1.49336 10.26385 -0.018135 -0.018135 -0.000991 +In 1.4623 10.24988 1.48952 0.024143 0.002126 -0.017355 +In 10.24988 1.4623 1.48952 0.002126 0.024143 -0.017355 +In 1.46516 7.31642 4.36028 0.007245 -0.004799 0.022243 +In 1.49456 4.36419 7.29852 -0.010738 0.001327 -0.009739 +In 7.31642 1.46516 4.36028 -0.004799 0.007245 0.022243 +In 4.36419 1.49456 7.29852 0.001327 -0.010738 -0.009739 +In 7.31337 4.39384 1.48899 0.009713 -0.026523 -0.018528 +In 4.39384 7.31337 1.48899 -0.026523 0.009713 -0.018528 +In 10.25036 4.39155 4.36363 0.003964 -0.016893 0.00706 +In 4.39155 10.25036 4.36363 -0.016893 0.003964 0.00706 +In 4.36339 4.36339 10.25944 -0.005112 -0.005112 0.0045 +In 1.46418 1.46418 4.37947 -0.011216 -0.011216 0.023346 +In 1.46289 4.39508 1.47032 0.001611 -0.000572 -0.008993 +In 4.39508 1.46289 1.47032 -0.000572 0.001611 -0.008993 +In 4.39452 4.39452 4.38153 -0.002465 -0.002465 0.011466 +P 0.07207 0.07207 8.74749 0.010009 0.010009 0.015413 +P 0.0261 8.79298 0.00653 -0.004212 0.013116 0.017442 +P 8.79298 0.0261 0.00653 0.013116 -0.004212 0.017442 +P 0.02611 8.77059 5.84355 0.002831 -0.012061 -0.008544 +P 0.07329 5.78544 8.80943 -0.014972 -0.00679 -0.000644 +P 8.77059 0.02611 5.84355 -0.012061 0.002831 -0.008544 +P 8.76966 5.83178 0.00622 2.9e-5 -0.009114 0.025003 +P 5.78544 0.07329 8.80943 -0.00679 -0.014972 -0.000644 +P 5.83178 8.76966 0.00622 -0.009114 2.9e-5 0.025003 +P 8.79435 5.8298 5.84407 -0.000399 0.001362 -0.005096 +P 5.8298 8.79435 5.84407 0.001362 -0.000399 -0.005096 +P 5.78549 5.78549 8.75036 0.000976 0.000976 -0.005548 +P 2.92827 8.78104 8.77954 0.007791 0.007434 6.8e-5 +P 8.78104 2.92827 8.77954 0.007434 0.007791 6.8e-5 +P 8.78237 8.78237 2.92473 -0.005317 -0.005317 -0.00082 +P 2.92089 0.00437 0.02002 -0.015464 -0.020134 -0.008495 +P 0.00437 2.92089 0.02002 -0.020134 -0.015464 -0.008495 +P 11.69455 11.69455 2.95264 -0.004522 -0.004522 -0.027989 +P 2.937 0.00725 5.83234 0.007547 -0.028611 0.014518 +P 0.00725 2.937 5.83234 -0.028611 0.007547 0.014518 +P 2.93702 5.85215 0.01771 0.012508 0.013499 -0.000458 +P 11.69437 5.87015 2.90128 0.003084 -0.006205 0.025572 +P 5.85215 2.93702 0.01771 0.013499 0.012508 -0.000458 +P 5.87015 11.69437 2.90128 -0.006205 0.003084 0.025572 +P 2.9185 5.85262 5.83163 0.000564 0.012884 0.005769 +P 5.85262 2.9185 5.83163 0.012884 0.000564 0.005769 +P 5.8705 5.8705 2.95105 -0.00103 -0.00103 -0.014097 +P 2.92575 2.92575 8.7794 0.021302 0.021302 0.006065 +P 2.92857 8.78293 2.92485 0.010896 0.000368 -0.006733 +P 8.78293 2.92857 2.92485 0.000368 0.010896 -0.006733 +P 2.92808 2.92808 2.92613 0.015345 0.015345 -0.015067 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34898486 stress="-1.38724 0.01472 -0.03715 0.01472 -1.38724 -0.03715 -0.03715 -0.03715 -3.24712" pbc="T T T" +In 8.78283 8.78283 8.78028 0.003519 0.003519 -0.004942 +In 10.37006 10.37006 10.27936 -0.009834 -0.009834 0.01073 +In 10.36831 7.19614 7.2799 -0.003869 0.002569 -0.007842 +In 7.19614 10.36831 7.2799 0.002569 -0.003869 -0.007842 +In 7.19734 7.19734 10.27922 -0.001877 -0.001877 0.002466 +In 1.4819 10.24698 7.30498 -0.01246 -0.00571 0.002664 +In 1.48125 7.31687 10.25316 -0.011944 0.009691 0.000813 +In 10.24698 1.4819 7.30498 -0.00571 -0.01246 0.002664 +In 10.23032 7.33318 1.43553 0.012024 -0.012544 0.020865 +In 7.31687 1.48125 10.25316 0.009691 -0.011944 0.000813 +In 7.33318 10.23032 1.43553 -0.012544 0.012024 0.020865 +In 10.22918 10.22918 4.41668 0.014854 0.014854 -0.021304 +In 10.24721 4.37631 10.25319 -0.00873 0.009631 0.00087 +In 4.37631 10.24721 10.25319 0.009631 -0.00873 0.00087 +In 7.33503 7.33503 4.41689 -0.014026 -0.014026 -0.020396 +In 7.31562 4.37568 7.30526 0.010046 0.010815 0.001702 +In 4.37568 7.31562 7.30526 0.010815 0.010046 0.001702 +In 1.49106 1.49106 10.26251 -0.00416 -0.00416 -0.00459 +In 1.46549 10.25052 1.4879 0.011242 -9.0e-5 0.002421 +In 10.25052 1.46549 1.4879 -9.0e-5 0.011242 0.002421 +In 1.46706 7.31528 4.36211 0.012459 -0.002793 0.003316 +In 1.49291 4.36556 7.2998 -0.006374 0.000648 -0.001562 +In 7.31528 1.46706 4.36211 -0.002793 0.012459 0.003316 +In 4.36556 1.49291 7.2998 0.000648 -0.006374 -0.001562 +In 7.31325 4.39096 1.48725 -0.002298 -0.009077 -0.001361 +In 4.39096 7.31325 1.48725 -0.009077 -0.002298 -0.001361 +In 10.25125 4.38949 4.36436 -0.000765 -0.009424 -0.000261 +In 4.38949 10.25125 4.36436 -0.009424 -0.000765 -0.000261 +In 4.36387 4.36387 10.25732 0.006937 0.006937 0.009529 +In 1.46518 1.46518 4.3821 -0.012531 -0.012531 0.011128 +In 1.46473 4.39362 1.46812 -0.015523 0.010523 -0.009664 +In 4.39362 1.46473 1.46812 0.010523 -0.015523 -0.009664 +In 4.39308 4.39308 4.38346 0.011969 0.011969 0.00945 +P 0.06872 0.06872 8.75047 0.002641 0.002641 0.002627 +P 0.02777 8.79239 0.00972 -0.002485 0.004451 0.00652 +P 8.79239 0.02777 0.00972 0.004451 -0.002485 0.00652 +P 0.0284 8.77096 5.8415 -0.002615 -0.001159 -0.008351 +P 0.0688 5.78824 8.80776 -0.003841 0.004283 -0.003174 +P 8.77096 0.0284 5.8415 -0.001159 -0.002615 -0.008351 +P 8.77078 5.82925 0.00917 0.002813 -0.001973 0.013004 +P 5.78824 0.0688 8.80776 0.004283 -0.003841 -0.003174 +P 5.82925 8.77078 0.00917 -0.001973 0.002813 0.013004 +P 8.79298 5.82763 5.8422 0.003414 0.009603 -0.010532 +P 5.82763 8.79298 5.8422 0.009603 0.003414 -0.010532 +P 5.78874 5.78874 8.7517 0.002796 0.002796 0.003792 +P 2.9291 8.78163 8.77945 -0.002391 0.002603 -0.002419 +P 8.78163 2.9291 8.77945 0.002603 -0.002391 -0.002419 +P 8.78212 8.78212 2.92466 -0.000179 -0.000179 0.005132 +P 2.92036 0.0031 0.01748 0.002337 -0.005489 -0.010404 +P 0.0031 2.92036 0.01748 -0.005489 0.002337 -0.010404 +P 11.69574 11.69574 2.95087 0.010344 0.010344 -0.030643 +P 2.93729 0.00581 5.8356 -0.004378 -0.015543 0.005304 +P 0.00581 2.93729 5.8356 -0.015543 -0.004378 0.005304 +P 2.93743 5.85255 0.01541 -0.000441 0.008949 -0.006997 +P 11.69636 5.86811 2.90306 0.008813 -0.008662 0.01961 +P 5.85255 2.93743 0.01541 0.008949 -0.000441 -0.006997 +P 5.86811 11.69636 2.90306 -0.008662 0.008813 0.01961 +P 2.9191 5.85269 5.83441 0.005378 0.013207 0.006662 +P 5.85269 2.9191 5.83441 0.013207 0.005378 0.006662 +P 5.86883 5.86883 2.95023 -0.009405 -0.009405 -0.028394 +P 2.92669 2.92669 8.77995 0.001849 0.001849 -0.001112 +P 2.9297 8.78267 2.92411 -0.004341 0.000756 0.005886 +P 8.78267 2.9297 2.92411 0.000756 -0.004341 0.005886 +P 2.92966 2.92966 2.92477 -0.00423 -0.00423 0.00239 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34819897 stress="-1.43794 0.11723 -0.04666 0.11723 -1.43794 -0.04666 -0.04666 -0.04666 -3.07587" pbc="T T T" +In 8.78274 8.78274 8.77996 0.00307 0.00307 -0.005071 +In 10.36714 10.36714 10.28633 -0.011745 -0.011745 0.007243 +In 10.36622 7.19875 7.27267 -0.011596 0.001242 -0.0003 +In 7.19875 10.36622 7.27267 0.001242 -0.011596 -0.0003 +In 7.2 7.2 10.28592 -0.001801 -0.001801 -0.000116 +In 1.48113 10.24584 7.30682 -0.020013 0.001849 0.001841 +In 1.48117 7.31842 10.25081 -0.023622 -0.001525 0.011875 +In 10.24584 1.48113 7.30682 0.001849 -0.020013 0.001841 +In 10.23241 7.33078 1.43682 0.005017 -0.005435 0.033484 +In 7.31842 1.48117 10.25081 -0.001525 -0.023622 0.011875 +In 7.33078 10.23241 1.43682 -0.005435 0.005017 0.033484 +In 10.23238 10.23238 4.41542 -0.004389 -0.004389 -0.029156 +In 10.2459 4.37681 10.25043 -0.00061 0.016582 0.021079 +In 4.37681 10.2459 10.25043 0.016582 -0.00061 0.021079 +In 7.33233 7.33233 4.41486 -0.0026 -0.0026 -0.021875 +In 7.31761 4.37676 7.30748 -0.007443 0.013371 -0.006873 +In 4.37676 7.31761 7.30748 0.013371 -0.007443 -0.006873 +In 1.48874 1.48874 10.26115 0.009911 0.009911 -0.008021 +In 1.4687 10.25116 1.48626 -0.001831 -0.002476 0.022487 +In 10.25116 1.4687 1.48626 -0.002476 -0.001831 0.022487 +In 1.46898 7.31412 4.36396 0.017683 -0.000774 -0.015806 +In 1.49125 4.36695 7.30109 -0.001996 2.6e-5 0.006577 +In 7.31412 1.46898 4.36396 -0.000774 0.017683 -0.015806 +In 4.36695 1.49125 7.30109 2.6e-5 -0.001996 0.006577 +In 7.31312 4.38805 1.48549 -0.014354 0.008498 0.01591 +In 4.38805 7.31312 1.48549 0.008498 -0.014354 0.01591 +In 10.25215 4.3874 4.36509 -0.005588 -0.001867 -0.007666 +In 4.3874 10.25215 4.36509 -0.001867 -0.005588 -0.007666 +In 4.36436 4.36436 10.25517 0.019182 0.019182 0.014746 +In 1.46618 1.46618 4.38475 -0.013943 -0.013943 -0.001191 +In 1.46659 4.39214 1.46589 -0.032765 0.021729 -0.010355 +In 4.39214 1.46659 1.46589 0.021729 -0.032765 -0.010355 +In 4.39162 4.39162 4.3854 0.026551 0.026551 0.007428 +P 0.06534 0.06534 8.75348 -0.004843 -0.004843 -0.010391 +P 0.02945 8.7918 0.01294 -0.000729 -0.004253 -0.004576 +P 8.7918 0.02945 0.01294 -0.004253 -0.000729 -0.004576 +P 0.03072 8.77133 5.83942 -0.008052 0.009875 -0.008103 +P 0.06427 5.79106 8.80608 0.00735 0.015564 -0.00569 +P 8.77133 0.03072 5.83942 0.009875 -0.008052 -0.008103 +P 8.77191 5.8267 0.01216 0.00564 0.005251 0.000767 +P 5.79106 0.06427 8.80608 0.015564 0.00735 -0.00569 +P 5.8267 8.77191 0.01216 0.005251 0.00564 0.000767 +P 8.79161 5.82544 5.84031 0.007325 0.017889 -0.015984 +P 5.82544 8.79161 5.84031 0.017889 0.007325 -0.015984 +P 5.79202 5.79202 8.75306 0.004598 0.004598 0.013091 +P 2.92994 8.78223 8.77936 -0.0128 -0.002328 -0.004998 +P 8.78223 2.92994 8.77936 -0.002328 -0.0128 -0.004998 +P 8.78187 8.78187 2.9246 0.004915 0.004915 0.011022 +P 2.91982 0.00182 0.01492 0.020337 0.0094 -0.012501 +P 0.00182 2.91982 0.01492 0.0094 0.020337 -0.012501 +P 11.69695 11.69695 2.94908 0.025345 0.025345 -0.033323 +P 2.93758 0.00435 5.83889 -0.016378 -0.002387 -0.003905 +P 0.00435 2.93758 5.83889 -0.002387 -0.016378 -0.003905 +P 2.93785 5.85294 0.01309 -0.013528 0.004302 -0.013645 +P 11.69837 5.86606 2.90485 0.014558 -0.01112 0.013587 +P 5.85294 2.93785 0.01309 0.004302 -0.013528 -0.013645 +P 5.86606 11.69837 2.90485 -0.01112 0.014558 0.013587 +P 2.91971 5.85277 5.83722 0.010238 0.013477 0.007584 +P 5.85277 2.91971 5.83722 0.013477 0.010238 0.007584 +P 5.86715 5.86715 2.9494 -0.017891 -0.017891 -0.042716 +P 2.92764 2.92764 8.7805 -0.017799 -0.017799 -0.0085 +P 2.93083 8.7824 2.92336 -0.019701 0.00124 0.01867 +P 8.7824 2.93083 2.92336 0.00124 -0.019701 0.01867 +P 2.93125 2.93125 2.92341 -0.023833 -0.023833 0.01991 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34886777 stress="-1.48324 0.07828 -0.02384 0.07828 -1.48324 -0.02384 -0.02384 -0.02384 -2.94156" pbc="T T T" +In 8.78287 8.78287 8.77939 0.000591 0.000591 -0.002418 +In 10.36412 10.36412 10.29222 -0.007841 -0.007841 0.000585 +In 10.36387 7.20087 7.26701 -0.010152 0.004323 0.001995 +In 7.20087 10.36387 7.26701 0.004323 -0.010152 0.001995 +In 7.20197 7.20197 10.29115 0.00343 0.00343 0.001888 +In 1.47928 10.24507 7.30837 -0.017295 0.003898 -0.001308 +In 1.47963 7.31955 10.24972 -0.02027 -0.003624 0.009715 +In 10.24507 1.47928 7.30837 0.003898 -0.017295 -0.001308 +In 10.23436 7.32856 1.43993 0.001901 0.002102 0.031375 +In 7.31955 1.47963 10.24972 -0.003624 -0.02027 0.009715 +In 7.32856 10.23436 1.43993 0.002102 0.001901 0.031375 +In 10.23461 10.23461 4.41261 -0.005372 -0.005372 -0.028499 +In 10.24484 4.37824 10.24959 0.003897 0.013309 0.015402 +In 4.37824 10.24484 10.24959 0.013309 0.003897 0.015402 +In 7.33006 7.33006 4.4119 0.001629 0.001629 -0.022696 +In 7.31869 4.37845 7.30879 -0.006793 0.012559 -0.007633 +In 4.37845 7.31869 7.30879 0.012559 -0.006793 -0.007633 +In 1.48755 1.48755 10.25959 0.010968 0.010968 -0.006611 +In 1.4711 10.2515 1.48639 -0.003755 -0.001338 0.012339 +In 10.2515 1.4711 1.48639 -0.001338 -0.003755 0.012339 +In 1.47159 7.31317 4.36441 0.009293 0.000438 -0.009489 +In 1.48982 4.36803 7.30252 0.000127 -0.002298 0.003818 +In 7.31317 1.47159 4.36441 0.000438 0.009293 -0.009489 +In 4.36803 1.48982 7.30252 -0.002298 0.000127 0.003818 +In 7.31213 4.38631 1.48511 -0.007709 0.003715 0.011942 +In 4.38631 7.31213 1.48511 0.003715 -0.007709 0.011942 +In 10.25251 4.38566 4.36519 -0.004317 -0.000455 -0.002921 +In 4.38566 10.25251 4.36519 -0.000455 -0.004317 -0.002921 +In 4.36594 4.36594 10.25442 0.010139 0.010139 0.007073 +In 1.46609 1.46609 4.38675 -0.008524 -0.008524 -0.004547 +In 1.46599 4.39236 1.4635 -0.019155 0.012125 -0.002893 +In 4.39236 1.46599 1.4635 0.012125 -0.019155 -0.002893 +In 4.39215 4.39215 4.38739 0.014778 0.014778 0.001183 +P 0.06239 0.06239 8.75518 -0.010868 -0.010868 -0.002443 +P 0.03072 8.79106 0.01518 -0.003264 -0.006911 0.002882 +P 8.79106 0.03072 0.01518 -0.006911 -0.003264 0.002882 +P 0.03202 8.77224 5.83729 -0.010386 0.009153 -0.013248 +P 0.06119 5.79425 8.80441 0.004956 0.01595 -0.00622 +P 8.77224 0.03202 5.83729 0.009153 -0.010386 -0.013248 +P 8.77315 5.82504 0.01453 0.001108 0.01363 0.003585 +P 5.79425 0.06119 8.80441 0.01595 0.004956 -0.00622 +P 5.82504 8.77315 0.01453 0.01363 0.001108 0.003585 +P 8.791 5.82486 5.83783 0.002483 0.015117 -0.018198 +P 5.82486 8.791 5.83783 0.015117 0.002483 -0.018198 +P 5.79487 5.79487 8.75494 0.006389 0.006389 0.011376 +P 2.92979 8.78254 8.77897 -0.010883 -0.004593 -0.000496 +P 8.78254 2.92979 8.77897 -0.004593 -0.010883 -0.000496 +P 8.78198 8.78198 2.92525 0.003478 0.003478 0.005514 +P 2.92069 0.0014 0.01213 0.017518 0.00908 -0.005788 +P 0.0014 2.92069 0.01213 0.00908 0.017518 -0.005788 +P 11.69949 11.69949 2.94558 0.018171 0.018171 -0.016915 +P 2.93677 0.00307 5.84122 -0.016195 0.004983 -0.007708 +P 0.00307 2.93677 5.84122 0.004983 -0.016195 -0.007708 +P 2.93732 5.85353 0.01041 -0.017714 0.002804 -0.006971 +P 11.70085 5.86375 2.90711 0.008785 -0.005019 0.0094 +P 5.85353 2.93732 0.01041 0.002804 -0.017714 -0.006971 +P 5.86375 11.70085 2.90711 -0.005019 0.008785 0.0094 +P 2.92082 5.85368 5.83989 0.009945 0.005581 0.004473 +P 5.85368 2.92082 5.83989 0.005581 0.009945 0.004473 +P 5.86471 5.86471 2.94607 -0.010063 -0.010063 -0.027306 +P 2.92727 2.92727 8.7804 -0.010608 -0.010608 -0.005569 +P 2.93047 8.78226 2.92395 -0.012169 -0.001456 0.01266 +P 8.78226 2.93047 2.92395 -0.001456 -0.012169 0.01266 +P 2.931 2.931 2.92359 -0.019324 -0.019324 0.015954 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34865 stress="-1.56675 0.00709 0.01765 0.00709 -1.56675 0.01765 0.01765 0.01765 -2.68725" pbc="T T T" +In 8.7831 8.7831 8.77833 -0.003775 -0.003775 0.002576 +In 10.35853 10.35853 10.30313 -0.001337 -0.001337 -0.011887 +In 10.3595 7.20479 7.25653 -0.00779 0.010465 0.006611 +In 7.20479 10.3595 7.25653 0.010465 -0.00779 0.006611 +In 7.20561 7.20561 10.30082 0.013528 0.013528 0.005698 +In 1.47585 10.24364 7.31125 -0.012248 0.007629 -0.007309 +In 1.47678 7.32162 10.2477 -0.014058 -0.00745 0.005837 +In 10.24364 1.47585 7.31125 0.007629 -0.012248 -0.007309 +In 10.23796 7.32446 1.44569 -0.00399 0.016117 0.027516 +In 7.32162 1.47678 10.2477 -0.00745 -0.014058 0.005837 +In 7.32446 10.23796 1.44569 0.016117 -0.00399 0.027516 +In 10.23873 10.23873 4.40739 -0.007372 -0.007372 -0.027383 +In 10.24287 4.3809 10.24806 0.012156 0.007214 0.004976 +In 4.3809 10.24287 10.24806 0.007214 0.012156 0.004976 +In 7.32586 7.32586 4.40642 0.009589 0.009589 -0.024294 +In 7.3207 4.38157 7.3112 -0.005531 0.010988 -0.009251 +In 4.38157 7.3207 7.3112 0.010988 -0.005531 -0.009251 +In 1.48535 1.48535 10.2567 0.012876 0.012876 -0.003979 +In 1.47554 10.25214 1.48664 -0.007313 0.000744 -0.006482 +In 10.25214 1.47554 1.48664 0.000744 -0.007313 -0.006482 +In 1.47642 7.31141 4.36524 -0.006158 0.0026 0.002257 +In 1.48719 4.37004 7.30515 0.004085 -0.006611 -0.001412 +In 7.31141 1.47642 4.36524 0.0026 -0.006158 0.002257 +In 4.37004 1.48719 7.30515 -0.006611 0.004085 -0.001412 +In 7.31028 4.38309 1.48442 0.004602 -0.005268 0.004568 +In 4.38309 7.31028 1.48442 -0.005268 0.004602 0.004568 +In 10.25316 4.38243 4.36536 -0.001954 0.002143 0.005889 +In 4.38243 10.25316 4.36536 0.002143 -0.001954 0.005889 +In 4.36887 4.36887 10.25303 -0.006372 -0.006372 -0.006798 +In 1.46592 1.46592 4.39045 0.001267 0.001267 -0.010675 +In 1.46486 4.39275 1.45907 0.005588 -0.005376 0.010721 +In 4.39275 1.46486 1.45907 -0.005376 0.005588 0.010721 +In 4.39314 4.39314 4.39107 -0.006665 -0.006665 -0.010117 +P 0.05694 0.05694 8.75832 -0.021813 -0.021813 0.01199 +P 0.03308 8.78971 0.0193 -0.007788 -0.011666 0.01657 +P 8.78971 0.03308 0.0193 -0.011666 -0.007788 0.01657 +P 0.03443 8.77393 5.83335 -0.014595 0.007711 -0.022651 +P 0.05549 5.80014 8.80131 0.000457 0.016715 -0.007076 +P 8.77393 0.03443 5.83335 0.007711 -0.014595 -0.022651 +P 8.77544 5.82197 0.01893 -0.007369 0.029077 0.008767 +P 5.80014 0.05549 8.80131 0.016715 0.000457 -0.007076 +P 5.82197 8.77544 0.01893 0.029077 -0.007369 0.008767 +P 8.78986 5.82377 5.83324 -0.006457 0.00985 -0.022256 +P 5.82377 8.78986 5.83324 0.00985 -0.006457 -0.022256 +P 5.80015 5.80015 8.75843 0.009857 0.009857 0.0081 +P 2.92952 8.78313 8.77826 -0.007315 -0.008784 0.007816 +P 8.78313 2.92952 8.77826 -0.008784 -0.007315 0.007816 +P 8.78219 8.78219 2.92644 0.000818 0.000818 -0.004549 +P 2.92228 0.00064 0.00697 0.012323 0.008482 0.006575 +P 0.00064 2.92228 0.00697 0.008482 0.012323 0.006575 +P 11.70418 11.70418 2.93912 0.005215 0.005215 0.013321 +P 2.93529 0.00068 5.84553 -0.015848 0.018576 -0.01471 +P 0.00068 2.93529 5.84553 0.018576 -0.015848 -0.01471 +P 2.93635 5.8546 0.00547 -0.02546 5.4e-5 0.005275 +P 11.70545 5.85948 2.91129 -0.001676 0.006028 0.001667 +P 5.8546 2.93635 0.00547 5.4e-5 -0.02546 0.005275 +P 5.85948 11.70545 2.91129 0.006028 -0.001676 0.001667 +P 2.92288 5.85537 5.84483 0.009398 -0.00898 -0.001239 +P 5.85537 2.92288 5.84483 -0.00898 0.009398 -0.001239 +P 5.8602 5.8602 2.93991 0.004109 0.004109 0.00122 +P 2.92657 2.92657 8.78021 0.002537 0.002537 -0.000304 +P 2.92982 8.78202 2.92504 0.001764 -0.006431 0.001517 +P 8.78202 2.92982 2.92504 -0.006431 0.001764 0.001517 +P 2.93053 2.93053 2.92393 -0.011112 -0.011112 0.008727 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34972516 stress="-1.58636 -0.01497 0.00538 -0.01497 -1.58636 0.00538 0.00538 0.00538 -2.6208" pbc="T T T" +In 8.78284 8.78284 8.77825 -0.001916 -0.001916 0.002138 +In 10.35681 10.35681 10.30524 -0.00922 -0.00922 0.010501 +In 10.35758 7.20682 7.25409 -0.007399 0.010813 -0.00637 +In 7.20682 10.35758 7.25409 0.010813 -0.007399 -0.00637 +In 7.20782 7.20782 10.30409 0.008247 0.008247 0.005087 +In 1.4738 10.24388 7.31144 -0.004614 -0.000373 -0.007913 +In 1.47475 7.32158 10.24762 -0.009034 -8.7e-5 0.004865 +In 10.24388 1.4738 7.31144 -0.000373 -0.004614 -0.007913 +In 10.23865 7.32467 1.44971 -0.002862 0.005943 0.01281 +In 7.32158 1.47475 10.24762 -8.7e-5 -0.009034 0.004865 +In 7.32467 10.23865 1.44971 0.005943 -0.002862 0.01281 +In 10.23928 10.23928 4.40354 -0.002248 -0.002248 -0.018314 +In 10.24335 4.38228 10.24804 0.000131 0.010059 0.001007 +In 4.38228 10.24335 10.24804 0.010059 0.000131 0.001007 +In 7.32547 7.32547 4.40275 0.005013 0.005013 -0.01717 +In 7.3208 4.38341 7.31109 0.001684 0.006507 -0.004326 +In 4.38341 7.3208 7.31109 0.006507 0.001684 -0.004326 +In 1.48583 1.48583 10.25553 0.000118 0.000118 -0.001331 +In 1.47618 10.25239 1.48615 -0.001214 0.002423 -0.006726 +In 10.25239 1.47618 1.48615 0.002423 -0.001214 -0.006726 +In 1.47728 7.31112 4.36567 -0.003849 -0.001999 0.009083 +In 1.48678 4.37004 7.30578 -0.000271 -0.001316 -0.004378 +In 7.31112 1.47728 4.36567 -0.001999 -0.003849 0.009083 +In 4.37004 1.48678 7.30578 -0.001316 -0.000271 -0.004378 +In 7.31014 4.38171 1.48461 0.002239 -0.003009 -0.007229 +In 4.38171 7.31014 1.48461 -0.003009 0.002239 -0.007229 +In 10.25318 4.38168 4.36591 0.003564 -0.001792 0.004664 +In 4.38168 10.25318 4.36591 -0.001792 0.003564 0.004664 +In 4.36917 4.36917 10.25205 -0.002304 -0.002304 0.004809 +In 1.46598 1.46598 4.39059 0.001233 0.001233 -0.010096 +In 1.46502 4.3924 1.45872 0.006434 -0.004776 0.016827 +In 4.3924 1.46502 1.45872 -0.004776 0.006434 0.016827 +In 4.39284 4.39284 4.39125 -0.007294 -0.007294 -0.012484 +P 0.05349 0.05349 8.76025 -0.00154 -0.00154 0.012596 +P 0.03308 8.78832 0.02191 -0.011531 -0.001915 0.008053 +P 8.78832 0.03308 0.02191 -0.001915 -0.011531 0.008053 +P 0.03386 8.77508 5.83027 -0.011658 0.004398 -0.011727 +P 0.0539 5.80327 8.79981 -0.001825 0.000869 -0.011606 +P 8.77508 0.03386 5.83027 0.004398 -0.011658 -0.011727 +P 8.77547 5.82359 0.02095 0.003634 0.013933 0.010655 +P 5.80327 0.0539 8.79981 0.000869 -0.001825 -0.011606 +P 5.82359 8.77547 0.02095 0.013933 0.003634 0.010655 +P 8.78898 5.82431 5.83001 -0.004435 0.008127 -0.007769 +P 5.82431 8.78898 5.83001 0.008127 -0.004435 -0.007769 +P 5.80252 5.80252 8.76013 0.008011 0.008011 0.009079 +P 2.92881 8.78254 8.77873 -0.000389 -0.000972 0.002316 +P 8.78254 2.92881 8.77873 -0.000972 -0.000389 0.002316 +P 8.78232 8.78232 2.92639 0.00123 0.00123 -0.001831 +P 2.9238 0.00115 0.00605 -0.000201 0.004941 0.007313 +P 0.00115 2.9238 0.00605 0.004941 -0.000201 0.007313 +P 11.70598 11.70598 2.93841 -0.002526 -0.002526 0.004539 +P 2.93349 0.0016 5.8455 -0.004368 0.008204 -0.00503 +P 0.0016 2.93349 5.8455 0.008204 -0.004368 -0.00503 +P 2.93388 5.85492 0.0045 -0.005341 -0.004889 0.006386 +P 11.70663 5.85877 2.91263 -0.003941 0.001212 0.002379 +P 5.85492 2.93388 0.0045 -0.004889 -0.005341 0.006386 +P 5.85877 11.70663 2.91263 0.001212 -0.003941 0.002379 +P 2.92429 5.85508 5.84615 0.000432 -0.007378 -0.00523 +P 5.85508 2.92429 5.84615 -0.007378 0.000432 -0.00523 +P 5.85926 5.85926 2.93824 0.001515 0.001515 0.003649 +P 2.92659 2.92659 8.78013 0.00445 0.00445 -0.003767 +P 2.92978 8.78139 2.92549 0.000185 0.003379 -0.00138 +P 8.78139 2.92978 2.92549 0.003379 0.000185 -0.00138 +P 2.92944 2.92944 2.92478 -0.000446 -0.000446 -0.000754 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34985419 stress="-1.6053 -0.03594 -0.00605 -0.03594 -1.6053 -0.00605 -0.00605 -0.00605 -2.5585" pbc="T T T" +In 8.7826 8.7826 8.77818 -0.000234 -0.000234 0.001769 +In 10.3552 10.3552 10.30722 -0.016568 -0.016568 0.031444 +In 10.35578 7.20872 7.2518 -0.007009 0.011116 -0.018438 +In 7.20872 10.35578 7.2518 0.011116 -0.007009 -0.018438 +In 7.20989 7.20989 10.30715 0.003394 0.003394 0.004348 +In 1.47189 10.24411 7.31163 0.002606 -0.007832 -0.008575 +In 1.47284 7.32154 10.24755 -0.004226 0.006818 0.004021 +In 10.24411 1.47189 7.31163 -0.007832 0.002606 -0.008575 +In 10.2393 7.32487 1.45348 -0.001824 -0.003587 -0.001327 +In 7.32154 1.47284 10.24755 0.006818 -0.004226 0.004021 +In 7.32487 10.2393 1.45348 -0.003587 -0.001824 -0.001327 +In 10.23979 10.23979 4.39992 0.002548 0.002548 -0.009489 +In 10.2438 4.38358 10.24803 -0.011067 0.012671 -0.002673 +In 4.38358 10.2438 10.24803 0.012671 -0.011067 -0.002673 +In 7.32511 7.32511 4.39931 0.00076 0.00076 -0.010237 +In 7.32089 4.38514 7.311 0.008377 0.002277 0.00021 +In 4.38514 7.32089 7.311 0.002277 0.008377 0.00021 +In 1.48627 1.48627 10.25443 -0.011786 -0.011786 0.001341 +In 1.47679 10.25262 1.48569 0.004406 0.00397 -0.006956 +In 10.25262 1.47679 1.48569 0.00397 0.004406 -0.006956 +In 1.47808 7.31086 4.36608 -0.001801 -0.006247 0.015493 +In 1.4864 4.37005 7.30638 -0.004289 0.003606 -0.007231 +In 7.31086 1.47808 4.36608 -0.006247 -0.001801 0.015493 +In 4.37005 1.4864 7.30638 0.003606 -0.004289 -0.007231 +In 7.31002 4.38042 1.48479 7.5e-5 -0.000802 -0.01827 +In 4.38042 7.31002 1.48479 -0.000802 7.5e-5 -0.01827 +In 10.25319 4.38098 4.36644 0.008717 -0.005425 0.003518 +In 4.38098 10.25319 4.36644 -0.005425 0.008717 0.003518 +In 4.36944 4.36944 10.25113 0.00143 0.00143 0.015667 +In 1.46604 1.46604 4.39073 0.00119 0.00119 -0.009594 +In 1.46517 4.39207 1.45839 0.007248 -0.004221 0.022637 +In 4.39207 1.46517 1.45839 -0.004221 0.007248 0.022637 +In 4.39257 4.39257 4.39142 -0.007902 -0.007902 -0.014772 +P 0.05026 0.05026 8.76207 0.017423 0.017423 0.012943 +P 0.03309 8.78701 0.02436 -0.015021 0.007206 8.8e-5 +P 8.78701 0.03309 0.02436 0.007206 -0.015021 8.8e-5 +P 0.03333 8.77615 5.82738 -0.008892 0.001275 -0.001485 +P 0.0524 5.80621 8.79841 -0.003988 -0.01398 -0.015828 +P 8.77615 0.03333 5.82738 0.001275 -0.008892 -0.001485 +P 8.77549 5.82511 0.02285 0.01392 -0.000271 0.012485 +P 5.80621 0.0524 8.79841 -0.01398 -0.003988 -0.015828 +P 5.82511 8.77549 0.02285 -0.000271 0.01392 0.012485 +P 8.78815 5.82481 5.82697 -0.002536 0.006511 0.005817 +P 5.82481 8.78815 5.82697 0.006511 -0.002536 0.005817 +P 5.80474 5.80474 8.76172 0.006278 0.006278 0.009941 +P 2.92814 8.78199 8.77917 0.006083 0.00632 -0.002812 +P 8.78199 2.92814 8.77917 0.00632 0.006083 -0.002812 +P 8.78244 8.78244 2.92635 0.001601 0.001601 0.000744 +P 2.92523 0.00163 0.00519 -0.011935 0.001619 0.007984 +P 0.00163 2.92523 0.00519 0.001619 -0.011935 0.007984 +P 0.00015 0.00015 2.93774 -0.009823 -0.009823 -0.003731 +P 2.93181 0.00245 5.84547 0.006421 -0.001552 0.00409 +P 0.00245 2.93181 5.84547 -0.001552 0.006421 0.00409 +P 2.93156 5.85521 0.00359 0.013481 -0.009514 0.007461 +P 0.00022 5.85811 2.91389 -0.006067 -0.003311 0.003049 +P 5.85521 2.93156 0.00359 -0.009514 0.013481 0.007461 +P 5.85811 0.00022 2.91389 -0.003311 -0.006067 0.003049 +P 2.9256 5.8548 5.84738 -0.007959 -0.005896 -0.00895 +P 5.8548 2.9256 5.84738 -0.005896 -0.007959 -0.00895 +P 5.85837 5.85837 2.93667 -0.000926 -0.000926 0.005915 +P 2.92661 2.92661 8.78006 0.006271 0.006271 -0.007031 +P 2.92975 8.7808 2.9259 -0.001293 0.012573 -0.004089 +P 8.7808 2.92975 2.9259 0.012573 -0.001293 -0.004089 +P 2.92841 2.92841 2.92557 0.009591 0.009591 -0.009691 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.30355921 stress="-0.78461 -0.19685 0.1946 -0.19685 -0.78461 0.1946 0.1946 0.1946 -5.31059" pbc="T T T" +In 8.78108 8.78108 8.78053 -0.000683 -0.000683 0.002059 +In 10.39922 10.39922 10.16924 0.079699 0.079699 0.184916 +In 10.39933 7.16141 7.3927 0.064517 -0.054192 -0.203788 +In 7.16141 10.39933 7.3927 -0.054192 0.064517 -0.203788 +In 7.16092 7.16092 10.16893 -0.044629 -0.044629 0.206713 +In 1.4849 10.24307 7.30072 -0.020953 -0.008475 0.002862 +In 1.48469 7.31748 10.26095 -0.01999 0.020351 -0.01357 +In 10.24307 1.4849 7.30072 -0.008475 -0.020953 0.002862 +In 10.22648 7.33446 1.4212 0.01183 0.003525 0.020038 +In 7.31748 1.48469 10.26095 0.020351 -0.01999 -0.01357 +In 7.33446 10.22648 1.4212 0.003525 0.01183 0.020038 +In 10.22934 10.22934 4.4251 0.026182 0.026182 -0.050852 +In 10.2414 4.37406 10.25877 -0.008365 0.025048 -0.01125 +In 4.37406 10.2414 10.25877 0.025048 -0.008365 -0.01125 +In 7.33144 7.33144 4.42527 -0.016601 -0.016601 -0.04755 +In 7.31932 4.37396 7.30269 0.026916 0.022328 0.004082 +In 4.37396 7.31932 7.30269 0.022328 0.026916 0.004082 +In 1.53176 1.53176 10.26196 -0.113289 -0.113289 0.062751 +In 1.46889 10.24382 1.46372 -0.036212 0.004436 0.040749 +In 10.24382 1.46889 1.46372 0.004436 -0.036212 0.040749 +In 1.46584 7.31366 4.38758 -0.058721 0.009086 -0.055913 +In 1.52172 4.33594 7.28835 -0.112467 0.128521 -0.071339 +In 7.31366 1.46584 4.38758 0.009086 -0.058721 -0.055913 +In 4.33594 1.52172 7.28835 0.128521 -0.112467 -0.071339 +In 7.31968 4.38976 1.46665 0.021486 0.046558 0.053152 +In 4.38976 7.31968 1.46665 0.046558 0.021486 0.053152 +In 10.24374 4.39339 4.38409 0.005591 0.053294 -0.055253 +In 4.39339 10.24374 4.38409 0.053294 0.005591 -0.055253 +In 4.34152 4.34152 10.28013 0.107091 0.107091 0.022968 +In 1.45879 1.45879 4.38506 -0.025729 -0.025729 -0.047838 +In 1.46256 4.39565 1.4708 -0.020779 0.01531 0.060045 +In 4.39565 1.46256 1.4708 0.01531 -0.020779 0.060045 +In 4.39495 4.39495 4.38144 0.017857 0.017857 -0.059702 +P 0.12678 0.12678 8.72977 -0.047347 -0.047347 -0.01484 +P 0.00272 8.80864 11.67971 0.022708 -0.00785 0.030857 +P 8.80864 0.00272 11.67971 -0.00785 0.022708 0.030857 +P 0.00237 8.75347 5.88085 0.013925 0.007253 -0.048105 +P 0.12555 5.7288 8.83045 -0.05505 0.07292 0.032277 +P 8.75347 0.00237 5.88085 0.007253 0.013925 -0.048105 +P 8.75341 5.85207 11.67964 -0.002606 -0.000265 0.027214 +P 5.7288 0.12555 8.83045 0.07292 -0.05505 0.032277 +P 5.85207 8.75341 11.67964 -0.000265 -0.002606 0.027214 +P 8.80843 5.85201 5.88078 -0.014187 0.005924 -0.047411 +P 5.85201 8.80843 5.88078 0.005924 -0.014187 -0.047411 +P 5.73041 5.73041 8.73075 0.068719 0.068719 -0.039793 +P 2.93031 8.78085 8.78053 -0.023506 -0.006662 0.003501 +P 8.78085 2.93031 8.78053 -0.006662 -0.023506 0.003501 +P 8.78078 8.78078 2.92132 -0.004227 -0.004227 0.040576 +P 2.93017 0.00908 0.00896 -0.050097 -0.009081 0.053166 +P 0.00908 2.93017 0.00896 -0.009081 -0.050097 0.053166 +P 11.69962 11.69962 2.92941 -0.071664 -0.071664 0.080659 +P 2.93798 0.00796 5.83964 -0.03802 -0.037475 -0.057528 +P 0.00796 2.93798 5.83964 -0.037475 -0.03802 -0.057528 +P 2.93817 5.84708 0.01421 -0.061234 0.056808 0.066323 +P 11.69153 5.87034 2.90597 -0.004555 0.027596 0.02994 +P 5.84708 2.93817 0.01421 0.056808 -0.061234 0.066323 +P 5.87034 11.69153 2.90597 0.027596 -0.004555 0.02994 +P 2.92913 5.84657 5.84275 -0.034765 0.047392 -0.08247 +P 5.84657 2.92913 5.84275 0.047392 -0.034765 -0.08247 +P 5.86232 5.86232 2.92957 0.079299 0.079299 0.091126 +P 2.94532 2.94532 8.77248 -0.074879 -0.074879 0.066439 +P 2.92876 8.78073 2.92875 -0.01664 -0.001677 -0.01017 +P 8.78073 2.92876 2.92875 -0.001677 -0.01664 -0.01017 +P 2.92554 2.92554 2.93156 0.010702 0.010702 -0.032453 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032816 stress="-1.6409 -0.01393 0.00783 -0.01393 -1.6409 0.00783 0.00783 0.00783 -2.47094" pbc="T T T" +In 8.78234 8.78234 8.77828 0.002227 0.002227 0.000158 +In 10.35195 10.35195 10.31235 -0.004581 -0.004581 0.012625 +In 10.35332 7.21168 7.24771 -0.003219 0.003803 -0.014202 +In 7.21168 10.35332 7.24771 0.003803 -0.003219 -0.014202 +In 7.21224 7.21224 10.31055 0.002495 0.002495 0.013611 +In 1.47031 10.24353 7.31093 0.00218 -0.003125 0.001375 +In 1.47058 7.32219 10.24789 0.001375 0.000788 -0.002275 +In 10.24353 1.47031 7.31093 -0.003125 0.00218 0.001375 +In 10.23974 7.32469 1.45698 0.004751 -0.007477 -0.006888 +In 7.32219 1.47058 10.24789 0.000788 0.001375 -0.002275 +In 7.32469 10.23974 1.45698 -0.007477 0.004751 -0.006888 +In 10.24055 10.24055 4.39547 0.004048 0.004048 0.004479 +In 10.24311 4.38612 10.24774 -0.003802 0.001322 0.000971 +In 4.38612 10.24311 10.24774 0.001322 -0.003802 0.000971 +In 7.32485 7.32485 4.39495 -0.004774 -0.004774 0.004667 +In 7.32184 4.38704 7.31093 0.000567 -0.004105 0.003071 +In 4.38704 7.32184 7.31093 -0.004105 0.000567 0.003071 +In 1.4855 1.4855 10.25351 -0.00059 -0.00059 0.005585 +In 1.47782 10.25325 1.48454 0.001085 0.000621 -0.001173 +In 10.25325 1.47782 1.48454 0.000621 0.001085 -0.001173 +In 1.47867 7.30996 4.36806 0.001421 0.001407 0.001295 +In 1.48559 4.37043 7.30621 0.000943 0.000843 -0.005439 +In 7.30996 1.47867 4.36806 0.001407 0.001421 0.001295 +In 4.37043 1.48559 7.30621 0.000843 0.000943 -0.005439 +In 7.3099 4.37909 1.4831 0.001775 0.002612 -0.005171 +In 4.37909 7.3099 1.4831 0.002612 0.001775 -0.005171 +In 10.2541 4.37976 4.3673 0.000737 -0.00276 0.003633 +In 4.37976 10.2541 4.3673 -0.00276 0.000737 0.003633 +In 4.36986 4.36986 10.25184 0.00391 0.00391 0.004655 +In 1.46622 1.46622 4.38987 -0.001124 -0.001124 -0.00412 +In 1.46605 4.39132 1.4604 -0.004215 0.001591 0.007029 +In 4.39132 1.46605 1.4604 0.001591 -0.004215 0.007029 +In 4.3915 4.3915 4.39008 0.000686 0.000686 -0.004089 +P 0.04893 0.04893 8.76514 -0.000644 -0.000644 -3.5e-5 +P 0.03156 8.78649 0.02673 -0.000784 0.002374 0.002419 +P 8.78649 0.03156 0.02673 0.002374 -0.000784 0.002419 +P 0.03191 8.77732 5.82444 0.000996 0.002594 0.004203 +P 0.05055 5.80761 8.79544 -0.007875 -0.002387 -0.008476 +P 8.77732 0.03191 5.82444 0.002594 0.000996 0.004203 +P 8.77693 5.82654 0.02595 0.008286 -0.008944 0.001951 +P 5.80761 0.05055 8.79544 -0.002387 -0.007875 -0.008476 +P 5.82654 8.77693 0.02595 -0.008944 0.008286 0.001951 +P 8.78709 5.82596 5.82465 0.001491 -0.00235 0.003109 +P 5.82596 8.78709 5.82465 -0.00235 0.001491 0.003109 +P 5.80752 5.80752 8.76427 -0.001459 -0.001459 0.004173 +P 2.92812 8.78211 8.7793 0.004486 0.004849 -0.002996 +P 8.78211 2.92812 8.7793 0.004849 0.004486 -0.002996 +P 8.78272 8.78272 2.92638 0.000645 0.000645 -0.001626 +P 2.92538 0.00226 0.00518 0.001673 -3.9e-5 -0.001539 +P 0.00226 2.92538 0.00518 -3.9e-5 0.001673 -0.001539 +P 0.00077 0.00077 2.93672 -0.005513 -0.005513 -0.014198 +P 2.93085 0.00312 5.84587 0.004167 -0.005166 0.005229 +P 0.00312 2.93085 5.84587 -0.005166 0.004167 0.005229 +P 2.93071 5.85452 0.00348 0.005724 -0.0046 0.003153 +P 0.00066 5.85713 2.91542 -0.000743 -0.000464 0.00534 +P 5.85452 2.93071 0.00348 -0.0046 0.005724 0.003153 +P 5.85713 0.00066 2.91542 -0.000464 -0.000743 0.00534 +P 2.92605 5.85394 5.84765 0.001089 -0.001198 -0.002149 +P 5.85394 2.92605 5.84765 -0.001198 0.001089 -0.002149 +P 5.85742 5.85742 2.93577 -0.002856 -0.002856 -0.007145 +P 2.92727 2.92727 8.77927 0.001835 0.001835 0.000242 +P 2.92958 8.78153 2.92589 -0.004417 0.002272 -0.001046 +P 8.78153 2.92958 2.92589 0.002272 -0.004417 -0.001046 +P 2.92841 2.92841 2.92535 0.005545 0.005545 -0.001826 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35025743 stress="-1.65189 -0.00689 0.01234 -0.00689 -1.65189 0.01234 0.01234 0.01234 -2.44223" pbc="T T T" +In 8.78226 8.78226 8.77832 0.003006 0.003006 -0.000347 +In 10.35089 10.35089 10.31401 -0.000785 -0.000785 0.006586 +In 10.35252 7.21265 7.24638 -0.00204 0.001483 -0.01287 +In 7.21265 10.35252 7.24638 0.001483 -0.00204 -0.01287 +In 7.213 7.213 10.31165 0.002231 0.002231 0.016667 +In 1.4698 10.24334 7.3107 0.001996 -0.001621 0.004577 +In 1.46984 7.32241 10.248 0.003234 -0.001183 -0.004331 +In 10.24334 1.4698 7.3107 -0.001621 0.001996 0.004577 +In 10.23988 7.32463 1.45812 0.006893 -0.008744 -0.008747 +In 7.32241 1.46984 10.248 -0.001183 0.003234 -0.004331 +In 7.32463 10.23988 1.45812 -0.008744 0.006893 -0.008747 +In 10.2408 10.2408 4.39402 0.004543 0.004543 0.008967 +In 10.24288 4.38695 10.24765 -0.00147 -0.002306 0.002153 +In 4.38695 10.24288 10.24765 -0.002306 -0.00147 0.002153 +In 7.32476 7.32476 4.39354 -0.006583 -0.006583 0.009426 +In 7.32215 4.38765 7.3109 -0.001932 -0.006126 0.004002 +In 4.38765 7.32215 7.3109 -0.006126 -0.001932 0.004002 +In 1.48525 1.48525 10.25321 0.003048 0.003048 0.007024 +In 1.47816 10.25346 1.48416 -1.9e-5 -0.000486 0.000739 +In 10.25346 1.47816 1.48416 -0.000486 -1.9e-5 0.000739 +In 1.47887 7.30967 4.3687 0.002437 0.003905 -0.003337 +In 1.48533 4.37055 7.30616 0.002653 -5.5e-5 -0.004852 +In 7.30967 1.47887 4.3687 0.003905 0.002437 -0.003337 +In 4.37055 1.48533 7.30616 -5.5e-5 0.002653 -0.004852 +In 7.30987 4.37866 1.48255 0.002338 0.003771 -0.000851 +In 4.37866 7.30987 1.48255 0.003771 0.002338 -0.000851 +In 10.2544 4.37936 4.36758 -0.001876 -0.001876 0.003651 +In 4.37936 10.2544 4.36758 -0.001876 -0.001876 0.003651 +In 4.36999 4.36999 10.25207 0.004707 0.004707 0.001112 +In 1.46627 1.46627 4.3896 -0.001888 -0.001888 -0.002322 +In 1.46634 4.39108 1.46104 -0.007971 0.003517 0.001914 +In 4.39108 1.46634 1.46104 0.003517 -0.007971 0.001914 +In 4.39115 4.39115 4.38964 0.003497 0.003497 -0.000587 +P 0.0485 0.0485 8.76614 -0.006503 -0.006503 -0.004268 +P 0.03106 8.78632 0.0275 0.003855 0.000792 0.003203 +P 8.78632 0.03106 0.0275 0.000792 0.003855 0.003203 +P 0.03145 8.7777 5.82349 0.004213 0.003024 0.006031 +P 0.04994 5.80806 8.79447 -0.009142 0.001373 -0.006096 +P 8.7777 0.03145 5.82349 0.003024 0.004213 0.006031 +P 8.7774 5.82701 0.02695 0.006452 -0.011772 -0.001456 +P 5.80806 0.04994 8.79447 0.001373 -0.009142 -0.006096 +P 5.82701 8.7774 0.02695 -0.011772 0.006452 -0.001456 +P 8.78675 5.82633 5.82389 0.002793 -0.005231 0.002222 +P 5.82633 8.78675 5.82389 -0.005231 0.002793 0.002222 +P 5.80842 5.80842 8.7651 -0.003955 -0.003955 0.002315 +P 2.92812 8.78215 8.77934 0.003968 0.004371 -0.00305 +P 8.78215 2.92812 8.77934 0.004371 0.003968 -0.00305 +P 8.78281 8.78281 2.92639 0.000332 0.000332 -0.002391 +P 2.92543 0.00246 0.00517 0.006093 -0.00055 -0.004629 +P 0.00246 2.92543 0.00517 -0.00055 0.006093 -0.004629 +P 0.00097 0.00097 2.93638 -0.004088 -0.004088 -0.01762 +P 2.93054 0.00334 5.846 0.00342 -0.006333 0.005619 +P 0.00334 2.93054 5.846 -0.006333 0.00342 0.005619 +P 2.93043 5.8543 0.00345 0.003189 -0.00302 0.00175 +P 0.0008 5.85681 2.91592 0.000997 0.000452 0.006093 +P 5.8543 2.93043 0.00345 -0.00302 0.003189 0.00175 +P 5.85681 0.0008 2.91592 0.000452 0.000997 0.006093 +P 2.9262 5.85366 5.84774 0.004038 0.00031 6.9e-5 +P 5.85366 2.9262 5.84774 0.00031 0.004038 6.9e-5 +P 5.85712 5.85712 2.93548 -0.003498 -0.003498 -0.011391 +P 2.92748 2.92748 8.77901 0.000408 0.000408 0.002592 +P 2.92953 8.78176 2.92588 -0.005429 -0.001073 -5.6e-5 +P 8.78176 2.92953 2.92588 -0.001073 -0.005429 -5.6e-5 +P 2.92841 2.92841 2.92528 0.004218 0.004218 0.000745 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35029036 stress="-1.67779 -0.01587 0.00808 -0.01587 -1.67779 0.00808 0.00808 0.00808 -2.38648" pbc="T T T" +In 8.78251 8.78251 8.77831 -0.000864 -0.000864 0.000635 +In 10.34986 10.34986 10.31622 0.001211 0.001211 0.002422 +In 10.35159 7.21367 7.24379 -0.002702 0.001515 -0.006046 +In 7.21367 10.35159 7.24379 0.001515 -0.002702 -0.006046 +In 7.21392 7.21392 10.31446 0.002221 0.002221 0.007746 +In 1.46956 10.243 7.311 0.001178 0.002301 0.006519 +In 1.46953 7.32247 10.24763 0.002922 -0.003997 -0.005281 +In 10.243 1.46956 7.311 0.002301 0.001178 0.006519 +In 10.24076 7.32363 1.45818 0.002501 -0.002195 -0.000481 +In 7.32247 1.46953 10.24763 -0.003997 0.002922 -0.005281 +In 7.32363 10.24076 1.45818 -0.002195 0.002501 -0.000481 +In 10.24151 10.24151 4.3937 0.000606 0.000606 0.003147 +In 10.24252 4.38744 10.2478 0.004575 -0.004422 -0.0055 +In 4.38744 10.24252 10.2478 -0.004422 0.004575 -0.0055 +In 7.32396 7.32396 4.39329 -0.003145 -0.003145 0.002625 +In 7.32221 4.38754 7.31132 -0.00316 -0.001283 0.003546 +In 4.38754 7.32221 7.31132 -0.001283 -0.00316 0.003546 +In 1.48535 1.48535 10.25371 3.1e-5 3.1e-5 -0.002272 +In 1.47846 10.25359 1.48391 0.004055 -0.001064 -0.003234 +In 10.25359 1.47846 1.48391 -0.001064 0.004055 -0.003234 +In 1.4793 7.30984 4.36891 0.000984 0.003452 -0.000136 +In 1.48539 4.37065 7.30558 0.002062 0.00036 0.001772 +In 7.30984 1.4793 4.36891 0.003452 0.000984 -0.000136 +In 4.37065 1.48539 7.30558 0.00036 0.002062 0.001772 +In 7.31009 4.37868 1.48196 0.003046 -0.00367 0.00321 +In 4.37868 7.31009 1.48196 -0.00367 0.003046 0.00321 +In 10.25446 4.3788 4.36823 -0.00466 -0.002343 -0.001402 +In 4.3788 10.25446 4.36823 -0.002343 -0.00466 -0.001402 +In 4.37062 4.37062 10.2524 -0.000647 -0.000647 -0.001035 +In 1.46612 1.46612 4.3891 -0.003591 -0.003591 -0.000224 +In 1.46573 4.39125 1.46184 -0.003197 0.003081 -0.001665 +In 4.39125 1.46573 1.46184 0.003081 -0.003197 -0.001665 +In 4.39122 4.39122 4.38919 0.004635 0.004635 0.001026 +P 0.0474 0.0474 8.76657 -0.003672 -0.003672 0.002613 +P 0.03103 8.78625 0.02854 0.009691 -0.003965 -0.002292 +P 8.78625 0.03103 0.02854 -0.003965 0.009691 -0.002292 +P 0.0315 8.77837 5.82329 0.008921 0.001333 0.000602 +P 0.04841 5.80862 8.79294 -0.004348 0.005694 -0.001497 +P 8.77837 0.0315 5.82329 0.001333 0.008921 0.000602 +P 8.77853 5.82615 0.0277 0.000265 -0.006439 -0.001365 +P 5.80862 0.04841 8.79294 0.005694 -0.004348 -0.001497 +P 5.82615 8.77853 0.0277 -0.006439 0.000265 -0.001365 +P 8.78675 5.8261 5.82346 -0.004544 -0.007977 0.000818 +P 5.8261 8.78675 5.82346 -0.007977 -0.004544 0.000818 +P 5.8088 5.8088 8.7661 0.004564 0.004564 0.001365 +P 2.92855 8.78266 8.77905 -0.000613 -0.000642 0.00253 +P 8.78266 2.92855 8.77905 -0.000642 -0.000613 0.00253 +P 8.78293 8.78293 2.92614 -0.002402 -0.002402 -0.00206 +P 2.92613 0.00259 0.00467 0.003623 -0.002272 -0.000386 +P 0.00259 2.92613 0.00467 -0.002272 0.003623 -0.000386 +P 0.0007 0.0007 2.93417 0.001903 0.001903 -0.00239 +P 2.93063 0.00284 5.84672 -0.004629 -0.0003 -2.2e-5 +P 0.00284 2.93063 5.84672 -0.0003 -0.004629 -2.2e-5 +P 2.93053 5.85377 0.0036 -0.003818 0.002658 3.7e-5 +P 0.00104 5.85658 2.91702 -0.00059 0.000333 0.006135 +P 5.85377 2.93053 0.0036 0.002658 -0.003818 3.7e-5 +P 5.85658 0.00104 2.91702 0.000333 -0.00059 0.006135 +P 2.92677 5.85344 5.84782 0.002564 0.003577 -0.00149 +P 5.85344 2.92677 5.84782 0.003577 0.002564 -0.00149 +P 5.85646 5.85646 2.93398 0.001319 0.001319 -0.004286 +P 2.92772 2.92772 8.77906 0.000332 0.000332 0.002765 +P 2.92889 8.78185 2.92587 0.002513 -0.001136 -0.00078 +P 8.78185 2.92889 2.92587 -0.001136 0.002513 -0.00078 +P 2.92887 2.92887 2.92529 -0.001736 -0.001736 0.000738 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35022107 stress="-1.6879 -0.01973 0.00689 -0.01973 -1.6879 0.00689 0.00689 0.00689 -2.36359" pbc="T T T" +In 8.78261 8.78261 8.77831 -0.002281 -0.002281 0.001026 +In 10.34944 10.34944 10.31712 0.00185 0.00185 0.001081 +In 10.35121 7.21409 7.24273 -0.003098 0.001698 -0.00366 +In 7.21409 10.35121 7.24273 0.001698 -0.003098 -0.00366 +In 7.2143 7.2143 10.3156 0.00238 0.00238 0.004656 +In 1.46946 10.24286 7.31112 0.000712 0.003667 0.007504 +In 1.46941 7.32249 10.24748 0.002599 -0.005108 -0.005938 +In 10.24286 1.46946 7.31112 0.003667 0.000712 0.007504 +In 10.24112 7.32322 1.45821 0.0009 0.000255 0.002806 +In 7.32249 1.46941 10.24748 -0.005108 0.002599 -0.005938 +In 7.32322 10.24112 1.45821 0.000255 0.0009 0.002806 +In 10.24181 10.24181 4.39357 -0.000828 -0.000828 0.000746 +In 10.24237 4.38764 10.24786 0.006846 -0.005023 -0.008504 +In 4.38764 10.24237 10.24786 -0.005023 0.006846 -0.008504 +In 7.32364 7.32364 4.39319 -0.002074 -0.002074 -0.000199 +In 7.32224 4.38749 7.31149 -0.003628 0.000584 0.003601 +In 4.38749 7.32224 7.31149 0.000584 -0.003628 0.003601 +In 1.4854 1.4854 10.25391 -0.001114 -0.001114 -0.005696 +In 1.47858 10.25364 1.48381 0.005846 -0.001248 -0.004959 +In 10.25364 1.47858 1.48381 -0.001248 0.005846 -0.004959 +In 1.47948 7.30991 4.36899 0.000521 0.003332 0.001196 +In 1.48541 4.37069 7.30534 0.001897 0.000594 0.004135 +In 7.30991 1.47948 4.36899 0.003332 0.000521 0.001196 +In 4.37069 1.48541 7.30534 0.000594 0.001897 0.004135 +In 7.31018 4.37869 1.48172 0.003478 -0.006671 0.004617 +In 4.37869 7.31018 1.48172 -0.006671 0.003478 0.004617 +In 10.25448 4.37857 4.36849 -0.005792 -0.002745 -0.003233 +In 4.37857 10.25448 4.36849 -0.002745 -0.005792 -0.003233 +In 4.37088 4.37088 10.25254 -0.002535 -0.002535 -0.001783 +In 1.46606 1.46606 4.38889 -0.004364 -0.004364 0.000419 +In 1.46548 4.39131 1.46216 -0.00145 0.002962 -0.002948 +In 4.39131 1.46548 1.46216 0.002962 -0.00145 -0.002948 +In 4.39125 4.39125 4.389 0.005178 0.005178 0.001453 +P 0.04696 0.04696 8.76674 -0.002554 -0.002554 0.0054 +P 0.03102 8.78623 0.02896 0.012045 -0.005928 -0.004542 +P 8.78623 0.03102 0.02896 -0.005928 0.012045 -0.004542 +P 0.03152 8.77864 5.82321 0.010842 0.000653 -0.001611 +P 0.04778 5.80885 8.79232 -0.00242 0.007465 0.000361 +P 8.77864 0.03152 5.82321 0.000653 0.010842 -0.001611 +P 8.77898 5.82579 0.028 -0.002267 -0.004292 -0.001296 +P 5.80885 0.04778 8.79232 0.007465 -0.00242 0.000361 +P 5.82579 8.77898 0.028 -0.004292 -0.002267 -0.001296 +P 8.78674 5.826 5.82328 -0.007545 -0.009092 0.000246 +P 5.826 8.78674 5.82328 -0.009092 -0.007545 0.000246 +P 5.80895 5.80895 8.7665 0.008005 0.008005 0.001002 +P 2.92872 8.78287 8.77893 -0.002479 -0.00269 0.004798 +P 8.78287 2.92872 8.77893 -0.00269 -0.002479 0.004798 +P 8.78298 8.78298 2.92603 -0.003519 -0.003519 -0.001922 +P 2.92642 0.00264 0.00446 0.002637 -0.002969 0.00133 +P 0.00264 2.92642 0.00446 -0.002969 0.002637 0.00133 +P 0.00059 0.00059 2.93326 0.004337 0.004337 0.003799 +P 2.93067 0.00264 5.84702 -0.007907 0.002146 -0.002297 +P 0.00264 2.93067 5.84702 0.002146 -0.007907 -0.002297 +P 2.93057 5.85355 0.00367 -0.006656 0.00496 -0.000669 +P 0.00114 5.85648 2.91747 -0.001235 0.000279 0.006161 +P 5.85355 2.93057 0.00367 0.00496 -0.006656 -0.000669 +P 5.85648 0.00114 2.91747 0.000279 -0.001235 0.006161 +P 2.927 5.85335 5.84786 0.001974 0.004902 -0.002107 +P 5.85335 2.927 5.84786 0.004902 0.001974 -0.002107 +P 5.85619 5.85619 2.93337 0.003272 0.003272 -0.001406 +P 2.92781 2.92781 8.77908 0.000299 0.000299 0.002836 +P 2.92863 8.78189 2.92586 0.005731 -0.00117 -0.001066 +P 8.78189 2.92863 2.92586 -0.00117 0.005731 -0.001066 +P 2.92905 2.92905 2.9253 -0.004164 -0.004164 0.000737 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030766 stress="-1.71054 -0.0081 0.00349 -0.0081 -1.71054 0.00349 0.00349 0.00349 -2.30547" pbc="T T T" +In 8.78255 8.78255 8.77842 -0.002255 -0.002255 0.001756 +In 10.34886 10.34886 10.31894 -0.001785 -0.001785 0.005871 +In 10.35013 7.21507 7.24032 -0.004326 0.002583 -0.004026 +In 7.21507 10.35013 7.24032 0.002583 -0.004326 -0.004026 +In 7.21528 7.21528 10.31829 0.002571 0.002571 0.001997 +In 1.46936 10.24301 7.31219 0.001267 0.003779 0.004812 +In 1.46947 7.32196 10.24652 0.000781 -0.004423 -0.003423 +In 10.24301 1.46936 7.31219 0.003779 0.001267 0.004812 +In 10.2419 7.32248 1.45858 -0.001693 0.003323 0.002446 +In 7.32196 1.46947 10.24652 -0.004423 0.000781 -0.003423 +In 7.32248 10.2419 1.45858 0.003323 -0.001693 0.002446 +In 10.24226 10.24226 4.39341 -0.00329 -0.00329 -0.003906 +In 10.24286 4.38745 10.24702 0.004251 -0.000253 -0.006744 +In 4.38745 10.24286 10.24702 -0.000253 0.004251 -0.006744 +In 7.32279 7.32279 4.39299 0.00167 0.00167 -0.002329 +In 7.32188 4.38747 7.31221 -0.002471 0.0008 0.004016 +In 4.38747 7.32188 7.31221 0.0008 -0.002471 0.004016 +In 1.48535 1.48535 10.25365 -0.002992 -0.002992 -0.001377 +In 1.47947 10.2536 1.48305 0.003425 -0.000833 -0.001493 +In 10.2536 1.47947 1.48305 -0.000833 0.003425 -0.001493 +In 1.47988 7.31041 4.36929 0.001958 0.000315 -0.000227 +In 1.48567 4.37084 7.30537 -0.00231 0.002855 0.001902 +In 7.31041 1.47988 4.36929 0.000315 0.001958 -0.000227 +In 4.37084 1.48567 7.30537 0.002855 -0.00231 0.001902 +In 7.31074 4.37796 1.4818 -0.001946 -0.004469 0.001048 +In 4.37796 7.31074 1.4818 -0.004469 -0.001946 0.001048 +In 10.25387 4.37782 4.36862 -0.000829 -0.002371 0.000414 +In 4.37782 10.25387 4.36862 -0.002371 -0.000829 0.000414 +In 4.37108 4.37108 10.25259 0.00046 0.00046 0.002197 +In 1.46545 1.46545 4.38855 -0.000703 -0.000703 0.000873 +In 1.46485 4.39178 1.46243 0.002445 0.000728 -0.000152 +In 4.39178 1.46485 1.46243 0.000728 0.002445 -0.000152 +In 4.39189 4.39189 4.38882 0.001063 0.001063 -0.001947 +P 0.04583 0.04583 8.76768 0.001035 0.001035 0.006748 +P 0.03237 8.7855 0.02925 0.005217 -0.005462 -0.005097 +P 8.7855 0.03237 0.02925 -0.005462 0.005217 -0.005097 +P 0.03278 8.77923 5.82287 0.003952 0.002386 -0.001132 +P 0.04633 5.81012 8.79118 0.002276 0.003857 -0.002448 +P 8.77923 0.03278 5.82287 0.002386 0.003952 -0.001132 +P 8.77959 5.82464 0.02843 0.000112 -0.001182 -0.001002 +P 5.81012 0.04633 8.79118 0.003857 0.002276 -0.002448 +P 5.82464 8.77959 0.02843 -0.001182 0.000112 -0.001002 +P 8.78589 5.82479 5.82297 -0.006453 -0.003829 -0.000747 +P 5.82479 8.78589 5.82297 -0.003829 -0.006453 -0.000747 +P 5.81015 5.81015 8.76738 0.006416 0.006416 0.005219 +P 2.92877 8.78295 8.77925 -0.002587 -0.004674 0.001837 +P 8.78295 2.92877 8.77925 -0.004674 -0.002587 0.001837 +P 8.78267 8.78267 2.92562 -0.001636 -0.001636 0.002588 +P 2.92727 0.0024 0.00422 -0.001662 0.002864 -0.000984 +P 0.0024 2.92727 0.00422 0.002864 -0.001662 -0.000984 +P 0.00088 0.00088 2.93199 0.001307 0.001307 0.003401 +P 2.92985 0.0025 5.84732 -0.003046 0.003362 -0.001587 +P 0.0025 2.92985 5.84732 0.003362 -0.003046 -0.001587 +P 2.92989 5.8537 0.00371 -0.002936 0.003074 -0.001985 +P 0.00118 5.85633 2.91902 -0.00101 -0.000106 0.00318 +P 5.8537 2.92989 0.00371 0.003074 -0.002936 -0.001985 +P 5.85633 0.00118 2.91902 -0.000106 -0.00101 0.00318 +P 2.92767 5.85374 5.84769 -0.001468 0.001627 0.000948 +P 5.85374 2.92767 5.84769 0.001627 -0.001468 0.000948 +P 5.85606 5.85606 2.93205 0.00306 0.00306 -0.000245 +P 2.92803 2.92803 8.77945 -0.000363 -0.000363 0.000129 +P 2.92878 8.78183 2.92573 0.00077 0.000665 -0.000275 +P 8.78183 2.92878 2.92573 0.000665 0.00077 -0.000275 +P 2.92893 2.92893 2.92539 -0.00289 -0.00289 0.000458 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35022682 stress="-1.7353 0.00421 3.0e-5 0.00421 -1.7353 3.0e-5 3.0e-5 3.0e-5 -2.2431" pbc="T T T" +In 8.78248 8.78248 8.77854 -0.002221 -0.002221 0.002529 +In 10.34822 10.34822 10.32091 -0.005824 -0.005824 0.011479 +In 10.34898 7.21613 7.23772 -0.005813 0.003668 -0.004785 +In 7.21613 10.34898 7.23772 0.003668 -0.005813 -0.004785 +In 7.21634 7.21634 10.32118 0.002928 0.002928 -0.000546 +In 1.46924 10.24317 7.31336 0.001799 0.003899 0.002246 +In 1.46953 7.32139 10.24548 -0.001201 -0.003851 -0.00105 +In 10.24317 1.46924 7.31336 0.003899 0.001799 0.002246 +In 10.24274 7.32167 1.45897 -0.004168 0.006311 0.002163 +In 7.32139 1.46953 10.24548 -0.003851 -0.001201 -0.00105 +In 7.32167 10.24274 1.45897 0.006311 -0.004168 0.002163 +In 10.24275 10.24275 4.39324 -0.005683 -0.005683 -0.009004 +In 10.2434 4.38724 10.2461 0.001514 0.00493 -0.004983 +In 4.38724 10.2434 10.2461 0.00493 0.001514 -0.004983 +In 7.32188 7.32188 4.39276 0.005375 0.005375 -0.004705 +In 7.32149 4.38745 7.313 -0.001329 0.001027 0.004747 +In 4.38745 7.32149 7.313 0.001027 -0.001329 0.004747 +In 1.4853 1.4853 10.25336 -0.005004 -0.005004 0.00336 +In 1.48043 10.25355 1.48223 0.000991 -0.000364 0.002102 +In 10.25355 1.48043 1.48223 -0.000364 0.000991 0.002102 +In 1.4803 7.31095 4.36962 0.003665 -0.002817 -0.001683 +In 1.48594 4.371 7.30539 -0.00677 0.00534 -0.00057 +In 7.31095 1.4803 4.36962 -0.002817 0.003665 -0.001683 +In 4.371 1.48594 7.30539 0.00534 -0.00677 -0.00057 +In 7.31135 4.37716 1.48187 -0.007617 -0.002309 -0.00287 +In 4.37716 7.31135 1.48187 -0.002309 -0.007617 -0.00287 +In 10.25322 4.37702 4.36877 0.004363 -0.00224 0.00444 +In 4.37702 10.25322 4.36877 -0.00224 0.004363 0.00444 +In 4.3713 4.3713 10.25264 0.003834 0.003834 0.006519 +In 1.46478 1.46478 4.38819 0.003032 0.003032 0.001209 +In 1.46416 4.39228 1.46273 0.006476 -0.001571 0.002969 +In 4.39228 1.46416 1.46273 -0.001571 0.006476 0.002969 +In 4.39258 4.39258 4.38862 -0.003257 -0.003257 -0.005697 +P 0.0446 0.0446 8.7687 0.004911 0.004911 0.008206 +P 0.03382 8.78473 0.02955 -0.002136 -0.004951 -0.005709 +P 8.78473 0.03382 0.02955 -0.004951 -0.002136 -0.005709 +P 0.03414 8.77986 5.82251 -0.003496 0.004261 -0.000615 +P 0.04476 5.8115 8.78996 0.007345 -2.5e-5 -0.005463 +P 8.77986 0.03414 5.82251 0.004261 -0.003496 -0.000615 +P 8.78025 5.8234 0.02889 0.002669 0.002214 -0.000706 +P 5.8115 0.04476 8.78996 -2.5e-5 0.007345 -0.005463 +P 5.8234 8.78025 0.02889 0.002214 0.002669 -0.000706 +P 8.78496 5.82349 5.82264 -0.005281 0.001862 -0.001824 +P 5.82349 8.78496 5.82264 0.001862 -0.005281 -0.001824 +P 5.81144 5.81144 8.76833 0.004733 0.004733 0.009722 +P 2.92882 8.78305 8.77959 -0.002707 -0.006805 -0.001347 +P 8.78305 2.92882 8.77959 -0.006805 -0.002707 -0.001347 +P 8.78234 8.78234 2.92518 0.000394 0.000394 0.00742 +P 2.92818 0.00213 0.00396 -0.00627 0.009145 -0.003502 +P 0.00213 2.92818 0.00396 0.009145 -0.00627 -0.003502 +P 0.00119 0.00119 2.93061 -0.001933 -0.001933 0.002976 +P 2.92896 0.00235 5.84764 0.002143 0.004691 -0.000827 +P 0.00235 2.92896 5.84764 0.004691 0.002143 -0.000827 +P 2.92916 5.85387 0.00376 0.001036 0.001052 -0.00342 +P 0.00123 5.85617 2.9207 -0.000774 -0.000503 -3.0e-5 +P 5.85387 2.92916 0.00376 0.001052 0.001036 -0.00342 +P 5.85617 0.00123 2.9207 -0.000503 -0.000774 -3.0e-5 +P 2.92838 5.85416 5.8475 -0.00514 -0.001884 0.004245 +P 5.85416 2.92838 5.8475 -0.001884 -0.00514 0.004245 +P 5.85591 5.85591 2.93063 0.00283 0.00283 0.001013 +P 2.92826 2.92826 8.77984 -0.001069 -0.001069 -0.002799 +P 2.92895 8.78177 2.9256 -0.004551 0.002648 0.000565 +P 8.78177 2.92895 2.9256 0.002648 -0.004551 0.000565 +P 2.92881 2.92881 2.9255 -0.001522 -0.001522 0.000131 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030439 stress="-1.75894 -0.00228 0.00025 -0.00228 -1.75894 0.00025 0.00025 0.00025 -2.18972" pbc="T T T" +In 8.7822 8.7822 8.7789 0.001156 0.001156 0.001029 +In 10.34712 10.34712 10.32367 -0.004333 -0.004333 0.004366 +In 10.34745 7.21736 7.23514 -0.003217 0.002981 -0.002913 +In 7.21736 10.34745 7.23514 0.002981 -0.003217 -0.002913 +In 7.21749 7.21749 10.32346 0.003373 0.003373 0.004154 +In 1.46934 10.2437 7.31452 -0.000495 0.003024 -0.000826 +In 1.46946 7.32054 10.24454 -0.002426 -0.002289 -4.8e-5 +In 10.2437 1.46934 7.31452 0.003024 -0.000495 -0.000826 +In 10.24299 7.32167 1.45952 -0.001963 0.002635 0.001284 +In 7.32054 1.46946 10.24454 -0.002289 -0.002426 -4.8e-5 +In 7.32167 10.24299 1.45952 0.002635 -0.001963 0.001284 +In 10.24257 10.24257 4.39217 -0.000519 -0.000519 -0.002866 +In 10.24399 4.38758 10.24486 0.001628 0.002691 -0.001175 +In 4.38758 10.24399 10.24486 0.002691 0.001628 -0.001175 +In 7.3217 7.3217 4.3921 0.002404 0.002404 -0.00172 +In 7.32104 4.38753 7.31412 -0.003578 0.001883 0.001759 +In 4.38753 7.32104 7.31412 0.001883 -0.003578 0.001759 +In 1.48475 1.48475 10.25348 0.002221 0.002221 0.000703 +In 1.48131 10.25348 1.48179 -0.004159 0.001707 -0.001077 +In 10.25348 1.48131 1.48179 0.001707 -0.004159 -0.001077 +In 1.48102 7.3111 4.3697 -0.000446 -0.001844 0.001352 +In 1.48547 4.37167 7.30536 -0.001369 -0.000928 -0.001044 +In 7.3111 1.48102 4.3697 -0.001844 -0.000446 0.001352 +In 4.37167 1.48547 7.30536 -0.000928 -0.001369 -0.001044 +In 7.31106 4.37628 1.48164 -0.001867 0.000757 -0.003388 +In 4.37628 7.31106 1.48164 0.000757 -0.001867 -0.003388 +In 10.25313 4.37615 4.36934 0.003278 -0.000188 0.004674 +In 4.37615 10.25313 4.36934 -0.000188 0.003278 0.004674 +In 4.37186 4.37186 10.25335 0.00082 0.00082 1.4e-5 +In 1.46456 1.46456 4.38802 0.001677 0.001677 0.000439 +In 1.46428 4.39252 1.46327 0.003018 -0.001505 0.000931 +In 4.39252 1.46428 1.46327 -0.001505 0.003018 0.000931 +In 4.3928 4.3928 4.38787 -0.003473 -0.003473 0.00018 +P 0.04412 0.04412 8.77036 -0.00278 -0.00278 0.005831 +P 0.03477 8.78359 0.02922 -0.003457 -0.001664 0.002404 +P 8.78359 0.03477 0.02922 -0.001664 -0.003457 0.002404 +P 0.03488 8.78081 5.82216 -0.004723 0.003535 -0.002323 +P 0.04425 5.8126 8.78841 -0.000725 0.001852 -0.006273 +P 8.78081 0.03488 5.82216 0.003535 -0.004723 -0.002323 +P 8.78105 5.82263 0.02918 0.001774 0.002488 0.002289 +P 5.8126 0.04425 8.78841 0.001852 -0.000725 -0.006273 +P 5.82263 8.78105 0.02918 0.002488 0.001774 0.002289 +P 8.78368 5.82263 5.82219 -0.001364 0.002139 -0.002857 +P 5.82263 8.78368 5.82219 0.002139 -0.001364 -0.002857 +P 5.81297 5.81297 8.77009 0.000332 0.000332 0.006947 +P 2.92858 8.78243 8.77973 -2.8e-5 -0.000981 -0.001174 +P 8.78243 2.92858 8.77973 -0.000981 -2.8e-5 -0.001174 +P 8.78211 8.78211 2.92558 0.001002 0.001002 0.000826 +P 2.92827 0.00286 0.00339 3.7e-5 0.003412 -0.00092 +P 0.00286 2.92827 0.00339 0.003412 3.7e-5 -0.00092 +P 0.00124 0.00124 2.92981 -0.002497 -0.002497 0.00069 +P 2.92846 0.00271 5.84781 0.00319 0.002634 0.002048 +P 0.00271 2.92846 5.84781 0.002634 0.00319 0.002048 +P 2.92868 5.85411 0.00345 0.000967 -0.002815 -0.001182 +P 0.00119 5.85599 2.92204 -0.000539 -0.000419 -0.004615 +P 5.85411 2.92868 0.00345 -0.002815 0.000967 -0.001182 +P 5.85599 0.00119 2.92204 -0.000419 -0.000539 -0.004615 +P 2.92843 5.8543 5.84778 0.00029 -0.003999 0.002535 +P 5.8543 2.92843 5.84778 -0.003999 0.00029 0.002535 +P 5.85609 5.85609 2.92959 0.000263 0.000263 0.001882 +P 2.92834 2.92834 8.77986 0.000169 0.000169 -0.001911 +P 2.92862 8.78198 2.92554 -0.000191 0.000664 0.000105 +P 8.78198 2.92862 2.92554 0.000664 -0.000191 0.000105 +P 2.92855 2.92855 2.92559 0.000779 0.000779 0.000312 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027406 stress="-1.77106 -0.00567 9.0e-5 -0.00567 -1.77106 9.0e-5 9.0e-5 9.0e-5 -2.16359" pbc="T T T" +In 8.78205 8.78205 8.77908 0.002755 0.002755 0.000369 +In 10.34657 10.34657 10.32505 -0.003669 -0.003669 0.000918 +In 10.34669 7.21797 7.23384 -0.001941 0.002628 -0.001962 +In 7.21797 10.34669 7.23384 0.002628 -0.001941 -0.001962 +In 7.21807 7.21807 10.3246 0.003619 0.003619 0.006526 +In 1.46938 10.24396 7.31511 -0.001611 0.002634 -0.002381 +In 1.46942 7.32011 10.24407 -0.003054 -0.001685 0.000368 +In 10.24396 1.46938 7.31511 0.002634 -0.001611 -0.002381 +In 10.24311 7.32167 1.45979 -0.000947 0.000924 0.000925 +In 7.32011 1.46942 10.24407 -0.001685 -0.003054 0.000368 +In 7.32167 10.24311 1.45979 0.000924 -0.000947 0.000925 +In 10.24248 10.24248 4.39164 0.001894 0.001894 -3.3e-5 +In 10.24428 4.38775 10.24423 0.001762 0.00167 0.000527 +In 4.38775 10.24428 10.24423 0.00167 0.001762 0.000527 +In 7.3216 7.3216 4.39176 0.001004 0.001004 -0.000426 +In 7.32081 4.38757 7.31468 -0.004683 0.002336 0.000277 +In 4.38757 7.32081 7.31468 0.002336 -0.004683 0.000277 +In 1.48447 1.48447 10.25354 0.005703 0.005703 -0.000622 +In 1.48175 10.25344 1.48157 -0.006528 0.002714 -0.002757 +In 10.25344 1.48175 1.48157 0.002714 -0.006528 -0.002757 +In 1.48138 7.31118 4.36975 -0.002327 -0.001392 0.002858 +In 1.48524 4.37201 7.30534 0.001124 -0.003886 -0.001285 +In 7.31118 1.48138 4.36975 -0.001392 -0.002327 0.002858 +In 4.37201 1.48524 7.30534 -0.003886 0.001124 -0.001285 +In 7.31092 4.37584 1.48153 0.00082 0.002177 -0.003706 +In 4.37584 7.31092 1.48153 0.002177 0.00082 -0.003706 +In 10.25309 4.37571 4.36962 0.002804 0.000756 0.004908 +In 4.37571 10.25309 4.36962 0.000756 0.002804 0.004908 +In 4.37215 4.37215 10.25371 -0.000541 -0.000541 -0.003032 +In 1.46445 1.46445 4.38793 0.001045 0.001045 3.1e-5 +In 1.46433 4.39264 1.46354 0.001396 -0.001425 8.5e-5 +In 4.39264 1.46433 1.46354 -0.001425 0.001396 8.5e-5 +In 4.39291 4.39291 4.3875 -0.00356 -0.00356 0.002926 +P 0.04388 0.04388 8.77119 -0.006627 -0.006627 0.004657 +P 0.03524 8.78302 0.02905 -0.004133 -1.0e-5 0.006491 +P 8.78302 0.03524 0.02905 -1.0e-5 -0.004133 0.006491 +P 0.03525 8.78129 5.82198 -0.005365 0.00317 -0.003161 +P 0.04399 5.81315 8.78763 -0.004773 0.00278 -0.006675 +P 8.78129 0.03525 5.82198 0.00317 -0.005365 -0.003161 +P 8.78145 5.82224 0.02933 0.001339 0.002638 0.003781 +P 5.81315 0.04399 8.78763 0.00278 -0.004773 -0.006675 +P 5.82224 8.78145 0.02933 0.002638 0.001339 0.003781 +P 8.78303 5.82219 5.82196 0.0006 0.00227 -0.003366 +P 5.82219 8.78303 5.82196 0.00227 0.0006 -0.003366 +P 5.81373 5.81373 8.77097 -0.001865 -0.001865 0.005562 +P 2.92846 8.78212 8.7798 0.001313 0.001937 -0.001089 +P 8.78212 2.92846 8.7798 0.001937 0.001313 -0.001089 +P 8.782 8.782 2.92579 0.001312 0.001312 -0.002456 +P 2.92831 0.00323 0.00311 0.003176 0.000547 0.000384 +P 0.00323 2.92831 0.00311 0.000547 0.003176 0.000384 +P 0.00127 0.00127 2.9294 -0.00279 -0.00279 -0.000456 +P 2.92821 0.00289 5.8479 0.003723 0.001603 0.003511 +P 0.00289 2.92821 5.8479 0.001603 0.003723 0.003511 +P 2.92844 5.85423 0.0033 0.000945 -0.00476 -4.8e-5 +P 0.00116 5.8559 2.92272 -0.000413 -0.000386 -0.006879 +P 5.85423 2.92844 0.0033 -0.00476 0.000945 -4.8e-5 +P 5.8559 0.00116 2.92272 -0.000386 -0.000413 -0.006879 +P 2.92846 5.85437 5.84793 0.002989 -0.00506 0.001694 +P 5.85437 2.92846 5.84793 -0.00506 0.002989 0.001694 +P 5.85617 5.85617 2.92907 -0.001033 -0.001033 0.002304 +P 2.92838 2.92838 8.77988 0.000784 0.000784 -0.001461 +P 2.92846 8.78209 2.92551 0.00197 -0.000328 -0.000109 +P 8.78209 2.92846 2.92551 -0.000328 0.00197 -0.000109 +P 2.92842 2.92842 2.92564 0.001931 0.001931 0.000414 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3503404 stress="-1.78675 -0.01137 0.00198 -0.01137 -1.78675 0.00199 0.00198 0.00199 -2.13311" pbc="T T T" +In 8.78221 8.78221 8.77931 0.001181 0.001181 -0.000763 +In 10.34555 10.34555 10.32665 -0.002862 -0.002862 0.002492 +In 10.34564 7.21894 7.23221 -0.002696 0.002855 -0.003107 +In 7.21894 10.34564 7.23221 0.002855 -0.002696 -0.003107 +In 7.21911 7.21911 10.32658 0.00234 0.00234 0.004105 +In 1.46925 10.24455 7.31547 -0.003414 -0.000174 -0.001444 +In 1.46904 7.31945 10.2436 -0.002388 0.001065 0.001019 +In 10.24455 1.46925 7.31547 -0.000174 -0.003414 -0.001444 +In 10.24314 7.32178 1.46019 -0.000574 -0.001086 0.002127 +In 7.31945 1.46904 10.2436 0.001065 -0.002388 0.001019 +In 7.32178 10.24314 1.46019 -0.001086 -0.000574 0.002127 +In 10.24259 10.24259 4.39106 0.001089 0.001089 -0.001111 +In 10.2448 4.38812 10.24361 -0.000378 0.001679 0.001315 +In 4.38812 10.2448 10.24361 0.001679 -0.000378 0.001315 +In 7.32162 7.32162 4.39135 -0.000431 -0.000431 -0.002552 +In 7.32004 4.38788 7.31532 -0.001273 0.002959 -0.001113 +In 4.38788 7.32004 7.31532 0.002959 -0.001273 -0.001113 +In 1.48482 1.48482 10.25353 0.002925 0.002925 -0.002662 +In 1.48149 10.25371 1.48101 -0.000949 0.000524 -0.000821 +In 10.25371 1.48149 1.48101 0.000524 -0.000949 -0.000821 +In 1.48151 7.3111 4.37011 -0.0022 -0.001243 0.00111 +In 1.48511 4.37194 7.30517 0.003507 -0.001675 0.001976 +In 7.3111 1.48151 4.37011 -0.001243 -0.0022 0.00111 +In 4.37194 1.48511 7.30517 -0.001675 0.003507 0.001976 +In 7.31085 4.37561 1.48098 0.001233 0.001962 0.000215 +In 4.37561 7.31085 1.48098 0.001962 0.001233 0.000215 +In 10.25336 4.37532 4.37049 0.000796 0.002193 -0.002188 +In 4.37532 10.25336 4.37049 0.002193 0.000796 -0.002188 +In 4.37239 4.37239 10.25376 -0.003107 -0.003107 -0.003182 +In 1.46445 1.46445 4.38785 -0.000702 -0.000702 -0.00079 +In 1.46455 4.39261 1.46385 -0.000373 -0.000746 -0.000671 +In 4.39261 1.46455 1.46385 -0.000746 -0.000373 -0.000671 +In 4.39263 4.39263 4.38742 0.000179 0.000179 0.001793 +P 0.04287 0.04287 8.77262 -0.002618 -0.002618 0.002881 +P 0.03529 8.7824 0.0296 -0.001786 5.5e-5 0.003 +P 8.7824 0.03529 0.0296 5.5e-5 -0.001786 0.003 +P 0.03505 8.78216 5.82143 -5.2e-5 0.000425 -0.001128 +P 0.04318 5.81407 8.78604 -0.004281 0.001325 -0.003627 +P 8.78216 0.03505 5.82143 0.000425 -5.2e-5 -0.001128 +P 8.78204 5.82211 0.02992 0.00223 0.000482 0.001172 +P 5.81407 0.04318 8.78604 0.001325 -0.004281 -0.003627 +P 5.82211 8.78204 0.02992 0.000482 0.00223 0.001172 +P 8.7824 5.82198 5.82133 0.000228 0.000514 0.000731 +P 5.82198 8.7824 5.82133 0.000514 0.000228 0.000731 +P 5.81435 5.81435 8.77256 0.001509 0.001509 0.00319 +P 2.92848 8.782 8.77975 0.000794 0.002277 -0.0006 +P 8.782 2.92848 8.77975 0.002277 0.000794 -0.0006 +P 8.78202 8.78202 2.92573 0.00125 0.00125 -0.001707 +P 2.92872 0.00368 0.00284 0.002203 -0.002163 0.001141 +P 0.00368 2.92872 0.00284 -0.002163 0.002203 0.001141 +P 0.00098 0.00098 2.92891 0.002046 0.002046 0.00124 +P 2.92836 0.00327 5.84839 -0.002079 0.000555 0.001125 +P 0.00327 2.92836 5.84839 0.000555 -0.002079 0.001125 +P 2.92828 5.85383 0.00312 -0.000256 -0.002263 -0.000655 +P 0.0011 5.85576 2.92267 0.000658 -0.000995 -0.001282 +P 5.85383 2.92828 0.00312 -0.002263 -0.000256 -0.000655 +P 5.85576 0.0011 2.92267 -0.000995 0.000658 -0.001282 +P 2.92882 5.85388 5.84827 0.000942 -0.001418 0.000113 +P 5.85388 2.92882 5.84827 -0.001418 0.000942 0.000113 +P 5.85615 5.85615 2.92877 -0.003038 -0.003038 0.001265 +P 2.92851 2.92851 8.77973 0.00149 0.00149 -0.00116 +P 2.9285 8.78218 2.92547 0.00051 0.001296 -0.000109 +P 8.78218 2.9285 2.92547 0.001296 0.00051 -0.000109 +P 2.92849 2.92849 2.92574 -5.5e-5 -5.5e-5 0.000363 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35031548 stress="-1.7976 -0.01604 0.00323 -0.01604 -1.7976 0.00323 0.00323 0.00323 -2.10671" pbc="T T T" +In 8.78234 8.78234 8.7795 -0.000152 -0.000152 -0.001718 +In 10.34474 10.34474 10.32794 -0.00209 -0.00209 0.003561 +In 10.34479 7.21971 7.23091 -0.003152 0.002885 -0.0038 +In 7.21971 10.34479 7.23091 0.002885 -0.003152 -0.0038 +In 7.21994 7.21994 10.32816 0.001152 0.001152 0.001868 +In 1.46915 10.24502 7.31577 -0.004826 -0.002556 -0.000695 +In 1.46873 7.31892 10.24322 -0.001743 0.003391 0.001586 +In 10.24502 1.46915 7.31577 -0.002556 -0.004826 -0.000695 +In 10.24316 7.32186 1.46051 -0.00026 -0.002737 0.003005 +In 7.31892 1.46873 10.24322 0.003391 -0.001743 0.001586 +In 7.32186 10.24316 1.46051 -0.002737 -0.00026 0.003005 +In 10.24268 10.24268 4.39059 0.000386 0.000386 -0.001875 +In 10.24521 4.38842 10.24312 -0.002208 0.001599 0.002018 +In 4.38842 10.24521 10.24312 0.001599 -0.002208 0.002018 +In 7.32163 7.32163 4.39103 -0.001602 -0.001602 -0.004166 +In 7.31942 4.38813 7.31583 0.001641 0.003379 -0.002306 +In 4.38813 7.31942 7.31583 0.003379 0.001641 -0.002306 +In 1.48509 1.48509 10.25353 0.000496 0.000496 -0.004287 +In 1.48128 10.25392 1.48057 0.003666 -0.001329 0.000862 +In 10.25392 1.48128 1.48057 -0.001329 0.003666 0.000862 +In 1.48162 7.31104 4.37041 -0.002077 -0.001078 -0.000433 +In 1.485 4.37188 7.30504 0.005446 0.00021 0.00469 +In 7.31104 1.48162 4.37041 -0.001078 -0.002077 -0.000433 +In 4.37188 1.485 7.30504 0.00021 0.005446 0.00469 +In 7.3108 4.37543 1.48055 0.001567 0.001812 0.003539 +In 4.37543 7.3108 1.48055 0.001812 0.001567 0.003539 +In 10.25358 4.375 4.37118 -0.000913 0.003402 -0.008088 +In 4.375 10.25358 4.37118 0.003402 -0.000913 -0.008088 +In 4.37259 4.37259 10.25379 -0.005223 -0.005223 -0.003272 +In 1.46445 1.46445 4.38777 -0.002104 -0.002104 -0.001423 +In 1.46473 4.39259 1.46409 -0.001851 -0.000163 -0.00133 +In 4.39259 1.46473 1.46409 -0.000163 -0.001851 -0.00133 +In 4.3924 4.3924 4.38736 0.003314 0.003314 0.000858 +P 0.04207 0.04207 8.77376 0.000611 0.000611 0.00135 +P 0.03533 8.78191 0.03003 8.4e-5 0.000141 0.000225 +P 8.78191 0.03533 0.03003 0.000141 8.4e-5 0.000225 +P 0.03489 8.78286 5.82099 0.004197 -0.00178 0.000494 +P 0.04252 5.8148 8.78476 -0.003881 0.000154 -0.001112 +P 8.78286 0.03489 5.82099 -0.00178 0.004197 0.000494 +P 8.78251 5.82202 0.03039 0.002929 -0.001219 -0.000916 +P 5.8148 0.04252 8.78476 0.000154 -0.003881 -0.001112 +P 5.82202 8.78251 0.03039 -0.001219 0.002929 -0.000916 +P 8.78189 5.82181 5.82083 -3.9e-5 -0.000868 0.004008 +P 5.82181 8.78189 5.82083 -0.000868 -3.9e-5 0.004008 +P 5.81485 5.81485 8.77383 0.004171 0.004171 0.001208 +P 2.9285 8.7819 8.77972 0.000388 0.002558 -0.000211 +P 8.7819 2.9285 8.77972 0.002558 0.000388 -0.000211 +P 8.78204 8.78204 2.92568 0.001201 0.001201 -0.001115 +P 2.92904 0.00405 0.00263 0.001425 -0.004301 0.001743 +P 0.00405 2.92904 0.00263 -0.004301 0.001425 0.001743 +P 0.00075 0.00075 2.92852 0.005903 0.005903 0.002557 +P 2.92848 0.00357 5.84879 -0.006718 -0.000279 -0.000791 +P 0.00357 2.92848 5.84879 -0.000279 -0.006718 -0.000791 +P 2.92816 5.8535 0.00298 -0.00121 -0.000273 -0.001145 +P 0.00104 5.85564 2.92263 0.001524 -0.001478 0.003221 +P 5.8535 2.92816 0.00298 -0.000273 -0.00121 -0.001145 +P 5.85564 0.00104 2.92263 -0.001478 0.001524 0.003221 +P 2.92911 5.85348 5.84855 -0.000694 0.001458 -0.001148 +P 5.85348 2.92911 5.84855 0.001458 -0.000694 -0.001148 +P 5.85613 5.85613 2.92852 -0.004626 -0.004626 0.000403 +P 2.92861 2.92861 8.77961 0.002046 0.002046 -0.000921 +P 2.92854 8.78224 2.92544 -0.000649 0.002589 -9.3e-5 +P 8.78224 2.92854 2.92544 0.002589 -0.000649 -9.3e-5 +P 2.92855 2.92855 2.92582 -0.001644 -0.001644 0.00033 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31540271 stress="-0.83955 0.02346 -0.19176 0.02346 -0.83955 -0.19177 -0.19176 -0.19177 -5.22628" pbc="T T T" +In 8.7813 8.7813 8.78048 -0.005448 -0.005448 0.003859 +In 10.40294 10.40294 10.17698 0.044402 0.044402 0.119652 +In 10.40311 7.15736 7.38529 0.020253 0.001324 -0.155203 +In 7.15736 10.40311 7.38529 0.001324 0.020253 -0.155203 +In 7.15662 7.15662 10.17651 0.020634 0.020634 0.156408 +In 1.48423 10.24249 7.30106 -0.017631 -0.000836 -0.002799 +In 1.4839 7.31769 10.26082 -0.013817 0.026447 -0.017665 +In 10.24249 1.48423 7.30106 -0.000836 -0.017631 -0.002799 +In 10.22686 7.33391 1.42179 0.010036 0.016707 0.017912 +In 7.31769 1.4839 10.26082 0.026447 -0.013817 -0.017665 +In 7.33391 10.22686 1.42179 0.016707 0.010036 0.017912 +In 10.23117 10.23117 4.42071 -0.000807 -0.000807 0.016288 +In 10.23998 4.37738 10.25752 0.015768 -0.030419 0.007563 +In 4.37738 10.23998 10.25752 -0.030419 0.015768 0.007563 +In 7.32936 7.32936 4.42097 0.020962 0.020962 0.019806 +In 7.32046 4.37723 7.30403 0.018357 -0.033525 -0.020452 +In 4.37723 7.32046 7.30403 -0.033525 0.018357 -0.020452 +In 1.52991 1.52991 10.26268 -0.136439 -0.136439 0.084554 +In 1.4677 10.24377 1.46446 -0.02996 0.007393 0.046286 +In 10.24377 1.4677 1.46446 0.007393 -0.02996 0.046286 +In 1.46309 7.31177 4.38559 -0.031221 0.054042 -0.042574 +In 1.51477 4.34489 7.28204 -0.03347 0.011157 0.019126 +In 7.31177 1.46309 4.38559 0.054042 -0.031221 -0.042574 +In 4.34489 1.51477 7.28204 0.011157 -0.03347 0.019126 +In 7.32085 4.39344 1.46887 0.009547 -0.005283 0.035289 +In 4.39344 7.32085 1.46887 -0.005283 0.009547 0.035289 +In 10.24366 4.39892 4.38032 0.006967 -0.033736 -0.006263 +In 4.39892 10.24366 4.38032 -0.033736 0.006967 -0.006263 +In 4.3533 4.3533 10.2901 -0.059111 -0.059111 -0.141498 +In 1.45715 1.45715 4.38345 -0.004936 -0.004936 -0.038786 +In 1.46283 4.39764 1.47348 -0.036745 -0.017931 0.035495 +In 4.39764 1.46283 1.47348 -0.017931 -0.036745 0.035495 +In 4.39658 4.39658 4.37798 -0.007204 -0.007204 -0.019014 +P 0.12617 0.12617 8.72884 -0.059495 -0.059495 -0.003136 +P 0.00346 8.80943 11.67933 0.01921 -0.028652 0.054589 +P 8.80943 0.00346 11.67933 -0.028652 0.01921 0.054589 +P 0.00294 8.7531 5.88087 0.009718 0.018439 -0.073058 +P 0.12431 5.73034 8.83084 -0.057325 0.078118 0.040491 +P 8.7531 0.00294 5.88087 0.018439 0.009718 -0.073058 +P 8.75301 5.85184 11.67923 0.004444 0.00395 0.049874 +P 5.73034 0.12431 8.83084 0.078118 -0.057325 0.040491 +P 5.85184 8.75301 11.67923 0.00395 0.004444 0.049874 +P 8.80912 5.85176 5.88076 -0.035798 0.013654 -0.071374 +P 5.85176 8.80912 5.88076 0.013654 -0.035798 -0.071374 +P 5.73277 5.73277 8.73031 0.055084 0.055084 -0.050851 +P 2.92867 8.78095 8.78048 -0.001263 -0.012304 0.00645 +P 8.78095 2.92867 8.78048 -0.012304 -0.001263 0.00645 +P 8.78085 8.78085 2.92386 -0.007924 -0.007924 0.00891 +P 2.92619 0.01029 0.01044 0.005752 -0.03797 0.050681 +P 0.01029 2.92619 0.01044 -0.03797 0.005752 0.050681 +P 11.69662 11.69662 2.9342 -0.043808 -0.043808 0.020453 +P 2.93501 0.01011 5.84054 0.0026 -0.098877 -0.103094 +P 0.01011 2.93501 5.84054 -0.098877 0.0026 -0.103094 +P 2.9353 5.84557 0.01337 -0.034349 0.115004 0.115533 +P 11.69167 5.87051 2.9092 -0.00937 0.038343 -0.02323 +P 5.84557 2.9353 0.01337 0.115004 -0.034349 0.115533 +P 5.87051 11.69167 2.9092 0.038343 -0.00937 -0.02323 +P 2.92462 5.84632 5.84022 0.040744 0.075979 -0.073773 +P 5.84632 2.92462 5.84022 0.075979 0.040744 -0.073773 +P 5.86566 5.86566 2.93444 0.048087 0.048087 0.034452 +P 2.93324 2.93324 8.77538 0.122147 0.122147 0.014921 +P 2.9279 8.78106 2.92787 -0.007022 -0.009315 0.002732 +P 8.78106 2.9279 2.92787 -0.009315 -0.007022 0.002732 +P 2.92601 2.92601 2.92972 0.006722 0.006722 -0.011094 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032992 stress="-1.81531 -0.00218 0.00784 -0.00218 -1.81531 0.00784 0.00784 0.00784 -2.06509" pbc="T T T" +In 8.78247 8.78247 8.77953 -0.001358 -0.001358 -0.000798 +In 10.34354 10.34354 10.32987 0.0005 0.0005 0.00232 +In 10.34344 7.22096 7.22893 -0.000224 0.001205 -0.002555 +In 7.22096 10.34344 7.22893 0.001205 -0.000224 -0.002555 +In 7.22105 7.22105 10.33025 0.000983 0.000983 0.000768 +In 1.46848 10.24528 7.31603 -0.001632 -0.002235 0.002217 +In 1.46817 7.31869 10.24296 0.00024 0.003115 -0.00176 +In 10.24528 1.46848 7.31603 -0.002235 -0.001632 0.002217 +In 10.24316 7.32165 1.46123 0.002584 -0.003107 0.001319 +In 7.31869 1.46817 10.24296 0.003115 0.00024 -0.00176 +In 7.32165 10.24316 1.46123 -0.003107 0.002584 0.001319 +In 10.24283 10.24283 4.38983 0.002305 0.002305 0.000204 +In 10.24545 4.38895 10.24276 -0.001823 -0.000938 -0.00079 +In 4.38895 10.24545 10.24276 -0.000938 -0.001823 -0.00079 +In 7.32146 7.32146 4.39016 -0.002594 -0.002594 -0.000878 +In 7.31887 4.38881 7.31618 0.003535 -0.000851 0.000482 +In 4.38881 7.31887 7.31618 -0.000851 0.003535 0.000482 +In 1.48548 1.48548 10.25303 -0.00256 -0.00256 0.001384 +In 1.48145 10.25403 1.48014 0.003207 -0.001131 0.002515 +In 10.25403 1.48145 1.48014 -0.001131 0.003207 0.002515 +In 1.4815 7.31085 4.37071 0.00189 0.000804 -0.002416 +In 1.4855 4.37184 7.30542 -0.001686 0.002075 0.000271 +In 7.31085 1.4815 4.37071 0.000804 0.00189 -0.002416 +In 4.37184 1.4855 7.30542 0.002075 -0.001686 0.000271 +In 7.31091 4.37541 1.48043 0.000637 -0.001571 0.00261 +In 4.37541 7.31091 1.48043 -0.001571 0.000637 0.00261 +In 10.25373 4.37502 4.37108 -0.000837 -0.00022 -0.002446 +In 4.37502 10.25373 4.37108 -0.00022 -0.000837 -0.002446 +In 4.37223 4.37223 10.25347 0.000141 0.000141 0.000241 +In 1.4642 1.4642 4.38753 0.000613 0.000613 0.001502 +In 1.46472 4.39254 1.46423 -0.000887 -0.00064 -0.001441 +In 4.39254 1.46472 1.46423 -0.00064 -0.000887 -0.001441 +In 4.39251 4.39251 4.38739 -9.0e-6 -9.0e-6 0.000873 +P 0.04118 0.04118 8.77527 0.000521 0.000521 -0.00068 +P 0.03539 8.78134 0.03058 0.00104 0.00025 0.001639 +P 8.78134 0.03539 0.03058 0.00025 0.00104 0.001639 +P 0.03517 8.78349 5.82053 0.002268 -0.003023 -0.001023 +P 0.0413 5.81569 8.78312 -0.00102 0.001229 0.002704 +P 8.78349 0.03517 5.82053 -0.003023 0.002268 -0.001023 +P 8.7834 5.82176 0.03085 -0.001011 -0.00073 0.000473 +P 5.81569 0.0413 8.78312 0.001229 -0.00102 0.002704 +P 5.82176 8.7834 0.03085 -0.00073 -0.001011 0.000473 +P 8.78129 5.82151 5.82069 0.000328 -0.000573 -0.00205 +P 5.82151 8.78129 5.82069 -0.000573 0.000328 -0.00205 +P 5.81591 5.81591 8.77547 0.002273 0.002273 -0.000704 +P 2.92856 8.78208 8.77965 -0.000326 -0.000247 -0.000262 +P 8.78208 2.92856 8.77965 -0.000247 -0.000326 -0.000262 +P 8.7822 8.7822 2.9255 -0.000688 -0.000688 0.000753 +P 2.92959 0.004 0.00257 -0.00137 -0.001739 -0.001927 +P 0.004 2.92959 0.00257 -0.001739 -0.00137 -0.001927 +P 0.00115 0.00115 2.92835 0.002748 0.002748 -0.002842 +P 2.92786 0.0039 5.84916 -0.001708 -0.002105 -0.001724 +P 0.0039 2.92786 5.84916 -0.002105 -0.001708 -0.001724 +P 2.92787 5.85309 0.00269 -0.000416 0.003668 -0.000227 +P 0.00115 5.85534 2.92296 0.002681 0.00073 0.003412 +P 5.85309 2.92787 0.00269 0.003668 -0.000416 -0.000227 +P 5.85534 0.00115 2.92296 0.00073 0.002681 0.003412 +P 2.92938 5.85318 5.84875 -0.000565 0.004391 -0.000889 +P 5.85318 2.92938 5.84875 0.004391 -0.000565 -0.000889 +P 5.85559 5.85559 2.92828 -0.000816 -0.000816 -0.002169 +P 2.92897 2.92897 8.77936 -0.000716 -0.000716 0.001166 +P 2.9285 8.78261 2.92539 -0.001928 -0.001994 0.001038 +P 8.78261 2.9285 2.92539 -0.001994 -0.001928 0.001038 +P 2.92844 2.92844 2.92595 -0.00068 -0.00068 0.00052 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032744 stress="-1.81546 -0.00201 0.00804 -0.00201 -1.81546 0.00804 0.00804 0.00804 -2.06292" pbc="T T T" +In 8.78247 8.78247 8.77953 -0.001366 -0.001366 -0.000768 +In 10.34349 10.34349 10.32995 0.000467 0.000467 0.002452 +In 10.34338 7.22101 7.22885 -0.000233 0.00126 -0.002689 +In 7.22101 10.34338 7.22885 0.00126 -0.000233 -0.002689 +In 7.2211 7.2211 10.33033 0.001104 0.001104 0.000963 +In 1.46845 10.2453 7.31605 -0.001687 -0.002134 0.002391 +In 1.46814 7.31868 10.24295 0.000159 0.003026 -0.001947 +In 10.2453 1.46845 7.31605 -0.002134 -0.001687 0.002391 +In 10.24316 7.32164 1.46126 0.002683 -0.003168 0.001467 +In 7.31868 1.46814 10.24295 0.003026 0.000159 -0.001947 +In 7.32164 10.24316 1.46126 -0.003168 0.002683 0.001467 +In 10.24284 10.24284 4.3898 0.002414 0.002414 6.7e-5 +In 10.24546 4.38897 10.24274 -0.001721 -0.000883 -0.000984 +In 4.38897 10.24546 10.24274 -0.000883 -0.001721 -0.000984 +In 7.32145 7.32145 4.39013 -0.002674 -0.002674 -0.000954 +In 7.31885 4.38884 7.31619 0.003556 -0.000939 0.000631 +In 4.38884 7.31885 7.31619 -0.000939 0.003556 0.000631 +In 1.48549 1.48549 10.25301 -0.002587 -0.002587 0.001509 +In 1.48146 10.25403 1.48013 0.003242 -0.001093 0.002458 +In 10.25403 1.48146 1.48013 -0.001093 0.003242 0.002458 +In 1.4815 7.31084 4.37073 0.002014 0.000809 -0.002396 +In 1.48552 4.37184 7.30543 -0.001845 0.002134 0.000191 +In 7.31084 1.4815 4.37073 0.000809 0.002014 -0.002396 +In 4.37184 1.48552 7.30543 0.002134 -0.001845 0.000191 +In 7.31092 4.37541 1.48043 0.00063 -0.001714 0.002561 +In 4.37541 7.31092 1.48043 -0.001714 0.00063 0.002561 +In 10.25374 4.37502 4.37108 -0.000817 -0.000353 -0.002246 +In 4.37502 10.25374 4.37108 -0.000353 -0.000817 -0.002246 +In 4.37222 4.37222 10.25345 0.000272 0.000272 0.000303 +In 1.46419 1.46419 4.38752 0.000705 0.000705 0.001601 +In 1.46472 4.39254 1.46424 -0.000853 -0.000679 -0.001401 +In 4.39254 1.46472 1.46424 -0.000679 -0.000853 -0.001401 +In 4.39252 4.39252 4.38739 -9.4e-5 -9.4e-5 0.000879 +P 0.04114 0.04114 8.77533 0.000521 0.000521 -0.000828 +P 0.03539 8.78131 0.0306 0.001061 0.000271 0.001685 +P 8.78131 0.03539 0.0306 0.000271 0.001061 0.001685 +P 0.03518 8.78352 5.82051 0.002185 -0.00309 -0.001085 +P 0.04126 5.81572 8.78305 -0.000899 0.001263 0.002915 +P 8.78352 0.03518 5.82051 -0.00309 0.002185 -0.001085 +P 8.78344 5.82175 0.03087 -0.001188 -0.000704 0.000543 +P 5.81572 0.04126 8.78305 0.001263 -0.000899 0.002915 +P 5.82175 8.78344 0.03087 -0.000704 -0.001188 0.000543 +P 8.78126 5.8215 5.82068 0.000353 -0.000538 -0.002283 +P 5.8215 8.78126 5.82068 -0.000538 0.000353 -0.002283 +P 5.81595 5.81595 8.77554 0.002185 0.002185 -0.000841 +P 2.92857 8.78208 8.77964 -0.000356 -0.000354 -0.000255 +P 8.78208 2.92857 8.77964 -0.000354 -0.000356 -0.000255 +P 8.78221 8.78221 2.92549 -0.000765 -0.000765 0.00082 +P 2.92961 0.00399 0.00257 -0.001469 -0.001643 -0.002056 +P 0.00399 2.92961 0.00257 -0.001643 -0.001469 -0.002056 +P 0.00117 0.00117 2.92834 0.002631 0.002631 -0.003037 +P 2.92784 0.00391 5.84918 -0.001536 -0.002169 -0.001773 +P 0.00391 2.92784 5.84918 -0.002169 -0.001536 -0.001773 +P 2.92786 5.85307 0.00268 -0.000398 0.003805 -0.000194 +P 0.00115 5.85533 2.92297 0.002706 0.000811 0.003431 +P 5.85307 2.92786 0.00268 0.003805 -0.000398 -0.000194 +P 5.85533 0.00115 2.92297 0.000811 0.002706 0.003431 +P 2.92939 5.85317 5.84876 -0.000554 0.004487 -0.000872 +P 5.85317 2.92939 5.84876 0.004487 -0.000554 -0.000872 +P 5.85556 5.85556 2.92827 -0.000659 -0.000659 -0.002255 +P 2.92898 2.92898 8.77935 -0.000816 -0.000816 0.001253 +P 2.9285 8.78263 2.92539 -0.001962 -0.002163 0.001069 +P 8.78263 2.9285 2.92539 -0.002163 -0.001962 0.001069 +P 2.92844 2.92844 2.92596 -0.000652 -0.000652 0.000516 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33277015 stress="-0.91838 0.07133 -0.12581 0.07133 -0.91838 -0.12581 -0.12581 -0.12581 -5.1477" pbc="T T T" +In 8.78108 8.78108 8.78066 0.00374 0.00374 0.002126 +In 10.40643 10.40643 10.18568 -0.012316 -0.012316 0.096603 +In 10.40533 7.15621 7.3748 -0.018266 0.032322 -0.111879 +In 7.15621 10.40533 7.3748 0.032322 -0.018266 -0.111879 +In 7.15642 7.15642 10.18712 0.033277 0.033277 0.095654 +In 1.48309 10.24227 7.30101 -0.006491 -0.011822 -0.010033 +In 1.48293 7.31916 10.25984 -0.003692 0.022767 0.003947 +In 10.24227 1.48309 7.30101 -0.011822 -0.006491 -0.010033 +In 10.22751 7.33463 1.42292 -0.004753 0.016809 0.015442 +In 7.31916 1.48293 10.25984 0.022767 -0.003692 0.003947 +In 7.33463 10.22751 1.42292 0.016809 -0.004753 0.015442 +In 10.23168 10.23168 4.42026 -0.022707 -0.022707 0.021768 +In 10.24039 4.37676 10.25754 0.002355 -0.026481 0.018991 +In 4.37676 10.24039 10.25754 -0.026481 0.002355 0.018991 +In 7.32984 7.32984 4.42072 0.030021 0.030021 0.021682 +In 7.32178 4.37643 7.30335 0.015004 -0.024378 -0.027322 +In 4.37643 7.32178 7.30335 -0.024378 0.015004 -0.027322 +In 1.5221 1.5221 10.26739 -0.060425 -0.060425 0.028187 +In 1.46575 10.24415 1.46714 -0.017855 -0.006849 0.04608 +In 10.24415 1.46575 1.46714 -0.006849 -0.017855 0.04608 +In 1.46061 7.31407 4.38272 -0.00777 0.047641 -0.038702 +In 1.51089 4.34818 7.28115 -0.008779 -0.00422 0.016899 +In 7.31407 1.46061 4.38272 0.047641 -0.00777 -0.038702 +In 4.34818 1.51089 7.28115 -0.00422 -0.008779 0.016899 +In 7.32172 4.39427 1.47142 0.012434 -0.000387 0.040365 +In 4.39427 7.32172 1.47142 -0.000387 0.012434 0.040365 +In 10.24401 4.3988 4.37885 -0.016743 -0.021051 -0.021903 +In 4.3988 10.24401 4.37885 -0.021051 -0.016743 -0.021903 +In 4.35372 4.35372 10.28559 -0.031521 -0.031521 -0.051798 +In 1.45639 1.45639 4.3809 -0.000713 -0.000713 -0.031098 +In 1.46096 4.39729 1.47618 -0.025531 -0.00631 0.016257 +In 4.39729 1.46096 1.47618 -0.00631 -0.025531 0.016257 +In 4.39669 4.39669 4.37592 0.002327 0.002327 -0.009763 +P 0.12282 0.12282 8.72839 -0.043324 -0.043324 -0.012928 +P 0.00471 8.80815 11.68212 0.016987 -0.01465 0.047154 +P 8.80815 0.00471 11.68212 -0.01465 0.016987 0.047154 +P 0.00363 8.75397 5.87699 0.013191 0.026713 -0.058042 +P 0.12089 5.73496 8.83312 -0.047618 0.053247 0.009478 +P 8.75397 0.00363 5.87699 0.026713 0.013191 -0.058042 +P 8.75312 5.85199 11.68175 0.023654 -0.014574 0.053986 +P 5.73496 0.12089 8.83312 0.053247 -0.047618 0.009478 +P 5.85199 8.75312 11.68175 -0.014574 0.023654 0.053986 +P 8.80743 5.85241 5.87696 -0.020787 -0.007684 -0.057855 +P 5.85241 8.80743 5.87696 -0.007684 -0.020787 -0.057855 +P 5.73641 5.73641 8.72748 0.051301 0.051301 -0.017061 +P 2.92811 8.78033 8.7808 0.000336 0.003798 -0.001004 +P 8.78033 2.92811 8.7808 0.003798 0.000336 -0.001004 +P 8.78045 8.78045 2.9251 0.001563 0.001563 0.000387 +P 2.9253 0.00864 0.01358 0.009598 -0.038458 0.042044 +P 0.00864 2.9253 0.01358 -0.038458 0.009598 0.042044 +P 11.69339 11.69339 2.93673 -0.017856 -0.017856 0.000522 +P 2.93426 0.00551 5.83533 0.004015 -0.052472 -0.053863 +P 0.00551 2.93426 5.83533 -0.052472 0.004015 -0.053863 +P 2.93261 5.85123 0.01925 -0.00151 0.050457 0.0563 +P 11.69122 5.8726 2.90894 -0.016928 0.019175 -0.017552 +P 5.85123 2.93261 0.01925 0.050457 -0.00151 0.0563 +P 5.8726 11.69122 2.90894 0.019175 -0.016928 -0.017552 +P 2.92543 5.85029 5.83553 0.016004 0.047522 -0.046201 +P 5.85029 2.92543 5.83553 0.047522 0.016004 -0.046201 +P 5.86922 5.86922 2.93774 0.019295 0.019295 0.006494 +P 2.93609 2.93609 8.77705 0.037148 0.037148 -0.000596 +P 2.92727 8.78066 2.92775 -0.002074 0.006214 0.002571 +P 8.78066 2.92727 2.92775 0.006214 -0.002074 0.002571 +P 2.92651 2.92651 2.92858 -0.001918 -0.001918 -0.000497 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33973276 stress="-0.9907 0.13729 -0.04088 0.13729 -0.9907 -0.04088 -0.04088 -0.04088 -5.00079" pbc="T T T" +In 8.78078 8.78078 8.78092 0.014929 0.014929 -0.000228 +In 10.41119 10.41119 10.19756 -0.087852 -0.087852 0.068213 +In 10.40836 7.15463 7.36047 -0.069402 0.072741 -0.054482 +In 7.15463 10.40836 7.36047 0.072741 -0.069402 -0.054482 +In 7.15614 7.15614 10.20161 0.050166 0.050166 0.01341 +In 1.48153 10.24197 7.30095 0.00906 -0.026757 -0.020068 +In 1.4816 7.32117 10.2585 0.010413 0.017665 0.033766 +In 10.24197 1.48153 7.30095 -0.026757 0.00906 -0.020068 +In 10.22839 7.33562 1.42446 -0.025236 0.017013 0.011914 +In 7.32117 1.4816 10.2585 0.017665 0.010413 0.033766 +In 7.33562 10.22839 1.42446 0.017013 -0.025236 0.011914 +In 10.23237 10.23237 4.41963 -0.053546 -0.053546 0.030176 +In 10.24094 4.37592 10.25758 -0.015824 -0.021259 0.034587 +In 4.37592 10.24094 10.25758 -0.021259 -0.015824 0.034587 +In 7.33051 7.33051 4.42038 0.043283 0.043283 0.024676 +In 7.32359 4.37535 7.30242 0.010247 -0.01201 -0.036865 +In 4.37535 7.32359 7.30242 -0.01201 0.010247 -0.036865 +In 1.51142 1.51142 10.27383 0.039022 0.039022 -0.043022 +In 1.46309 10.24467 1.47081 -0.001265 -0.026472 0.045801 +In 10.24467 1.46309 1.47081 -0.026472 -0.001265 0.045801 +In 1.45721 7.31722 4.37881 0.024629 0.038819 -0.033503 +In 1.50559 4.35268 7.27994 0.024801 -0.024767 0.013985 +In 7.31722 1.45721 4.37881 0.038819 0.024629 -0.033503 +In 4.35268 1.50559 7.27994 -0.024767 0.024801 0.013985 +In 7.32289 4.3954 1.4749 0.016545 0.006554 0.047425 +In 4.3954 7.32289 1.4749 0.006554 0.016545 0.047425 +In 10.24448 4.39863 4.37684 -0.049696 -0.003136 -0.043745 +In 4.39863 10.24448 4.37684 -0.003136 -0.049696 -0.043745 +In 4.35429 4.35429 10.27943 0.007312 0.007312 0.067473 +In 1.45535 1.45535 4.37741 0.005034 0.005034 -0.020567 +In 1.4584 4.3968 1.47986 -0.010171 0.009661 -0.009863 +In 4.3968 1.4584 1.47986 0.009661 -0.010171 -0.009863 +In 4.39684 4.39684 4.37312 0.015473 0.015473 0.002994 +P 0.11825 0.11825 8.72778 -0.022062 -0.022062 -0.026479 +P 0.00641 8.8064 11.68592 0.014158 0.004669 0.036903 +P 8.8064 0.00641 11.68592 0.004669 0.014158 0.036903 +P 0.00457 8.75516 5.87169 0.018168 0.038326 -0.037365 +P 0.11621 5.74127 8.83622 -0.035835 0.020341 -0.032946 +P 8.75516 0.00457 5.87169 0.038326 0.018168 -0.037365 +P 8.75328 5.85218 11.68521 0.050165 -0.040402 0.060084 +P 5.74127 0.11621 8.83622 0.020341 -0.035835 -0.032946 +P 5.85218 8.75328 11.68521 -0.040402 0.050165 0.060084 +P 8.80511 5.85329 5.87177 0.000107 -0.037369 -0.039154 +P 5.85329 8.80511 5.87177 -0.037369 0.000107 -0.039154 +P 5.74138 5.74138 8.7236 0.046637 0.046637 0.028839 +P 2.92734 8.77948 8.78125 0.002621 0.025849 -0.011194 +P 8.77948 2.92734 8.78125 0.025849 0.002621 -0.011194 +P 8.7799 8.7799 2.9268 0.014634 0.014634 -0.011339 +P 2.92408 0.00638 0.01788 0.014655 -0.03892 0.029998 +P 0.00638 2.92408 0.01788 -0.03892 0.014655 0.029998 +P 11.68897 11.68897 2.94018 0.018545 0.018545 -0.02752 +P 2.93322 -0.00078 5.82821 0.0046 0.010479 0.013308 +P -0.00078 2.93322 5.82821 0.010479 0.0046 0.013308 +P 2.92894 5.85896 0.02729 0.039809 -0.034851 -0.022586 +P 11.6906 5.87545 2.90859 -0.027274 -0.007331 -0.009803 +P 5.85896 2.92894 0.02729 -0.034851 0.039809 -0.022586 +P 5.87545 11.6906 2.90859 -0.007331 -0.027274 -0.009803 +P 2.92653 5.8557 5.82913 -0.017101 0.009523 -0.009098 +P 5.8557 2.92653 5.82913 0.009523 -0.017101 -0.009098 +P 5.87409 5.87409 2.94224 -0.021029 -0.021029 -0.032561 +P 2.93998 2.93998 8.77933 -0.075673 -0.075673 -0.026811 +P 2.92641 8.78012 2.92759 0.004721 0.027565 0.00233 +P 8.78012 2.92641 2.92759 0.027565 0.004721 0.00233 +P 2.92719 2.92719 2.92701 -0.013703 -0.013703 0.013885 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34674015 stress="-1.05087 0.02155 0.01995 0.02155 -1.05087 0.01995 0.01995 0.01995 -4.86753" pbc="T T T" +In 8.78167 8.78167 8.78101 0.010502 0.010502 -0.002235 +In 10.40706 10.40706 10.20673 -0.05383 -0.05383 0.033061 +In 10.40482 7.15895 7.3513 -0.051906 0.051722 -0.035135 +In 7.15895 10.40482 7.3513 0.051722 -0.051906 -0.035135 +In 7.15943 7.15943 10.20806 0.047792 0.047792 0.030557 +In 1.48155 10.24005 7.29956 0.00911 2.4e-5 -0.013265 +In 1.4818 7.32313 10.26027 0.009163 -0.004501 0.016434 +In 10.24005 1.48155 7.29956 2.4e-5 0.00911 -0.013265 +In 10.22702 7.33715 1.42586 -0.006439 0.007534 0.007249 +In 7.32313 1.4818 10.26027 -0.004501 0.009163 0.016434 +In 7.33715 10.22702 1.42586 0.007534 -0.006439 0.007249 +In 10.22901 10.22901 4.42143 -0.016694 -0.016694 -0.000545 +In 10.24009 4.37416 10.25993 0.000472 -0.004675 0.012605 +In 4.37416 10.24009 10.25993 -0.004675 0.000472 0.012605 +In 7.33369 7.33369 4.42193 0.015002 0.015002 0.001043 +In 7.32497 4.37412 7.29957 -0.004156 -0.002096 -0.013381 +In 4.37412 7.32497 7.29957 -0.002096 -0.004156 -0.013381 +In 1.50998 1.50998 10.27338 0.01541 0.01541 -0.013291 +In 1.46198 10.24307 1.47531 3.1e-5 -0.007982 0.022893 +In 10.24307 1.46198 1.47531 -0.007982 3.1e-5 0.022893 +In 1.45757 7.32105 4.37504 0.010705 0.007101 -0.026186 +In 1.50524 4.35273 7.28042 0.006421 -0.004708 0.00331 +In 7.32105 1.45757 4.37504 0.007101 0.010705 -0.026186 +In 4.35273 1.50524 7.28042 -0.004708 0.006421 0.00331 +In 7.32447 4.39628 1.47945 0.000516 -0.002741 0.022627 +In 4.39628 7.32447 1.47945 -0.002741 0.000516 0.022627 +In 10.2413 4.39835 4.37311 -0.00957 -0.002012 -0.021252 +In 4.39835 10.2413 4.37311 -0.002012 -0.00957 -0.021252 +In 4.355 4.355 10.28164 0.006748 0.006748 0.016361 +In 1.4553 1.4553 4.37469 -0.000524 -0.000524 0.005183 +In 1.45673 4.39727 1.48061 0.001376 0.010708 -0.013531 +In 4.39727 1.45673 1.48061 0.010708 0.001376 -0.013531 +In 4.39795 4.39795 4.37225 0.00735 0.00735 0.007458 +P 0.115 0.115 8.72575 -0.038597 -0.038597 0.013576 +P 0.00802 8.80604 11.68988 0.01047 0.000825 0.03751 +P 8.80604 0.00802 11.68988 0.000825 0.01047 0.03751 +P 0.00616 8.75821 5.86713 0.016302 0.014657 -0.02351 +P 0.112 5.74506 8.83518 -0.035067 0.024019 -0.039452 +P 8.75821 0.00616 5.86713 0.014657 0.016302 -0.02351 +P 8.75673 5.84952 11.69059 0.020645 -0.023245 0.036578 +P 5.74506 0.112 8.83518 0.024019 -0.035067 -0.039452 +P 5.84952 8.75673 11.69059 -0.023245 0.020645 0.036578 +P 8.80423 5.8511 5.86713 0.004724 -0.028107 -0.025013 +P 5.8511 8.80423 5.86713 -0.028107 0.004724 -0.025013 +P 5.74644 5.74644 8.72407 0.022598 0.022598 0.032153 +P 2.92723 8.78091 8.78066 0.004025 0.010314 -0.006299 +P 8.78091 2.92723 8.78066 0.010314 0.004025 -0.006299 +P 8.78068 8.78068 2.92668 0.007097 0.007097 -0.009637 +P 2.9246 0.00288 0.02155 -0.01227 -0.010138 0.008911 +P 0.00288 2.9246 0.02155 -0.010138 -0.01227 0.008911 +P 11.68854 11.68854 2.93965 0.001626 0.001626 0.000426 +P 2.93314 -0.00248 5.82639 0.013114 0.016934 0.011679 +P -0.00248 2.93314 5.82639 0.016934 0.013114 0.011679 +P 2.93022 5.85956 0.02884 0.030012 -0.025473 -0.017558 +P 11.68851 5.87605 2.90779 -0.012932 0.000628 0.001923 +P 5.85956 2.93022 0.02884 -0.025473 0.030012 -0.017558 +P 5.87605 11.68851 2.90779 0.000628 -0.012932 0.001923 +P 2.9258 5.85842 5.82607 -0.024991 -0.011535 0.004693 +P 5.85842 2.9258 5.82607 -0.011535 -0.024991 0.004693 +P 5.87453 5.87453 2.94177 -0.00377 -0.00377 -0.00579 +P 2.93635 2.93635 8.77839 -0.031514 -0.031514 -0.003016 +P 2.9264 8.78178 2.92768 0.00372 0.010609 -0.00622 +P 8.78178 2.9264 2.92768 0.010609 0.00372 -0.00622 +P 2.92652 2.92652 2.92735 -0.000533 -0.000533 0.003473 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34684911 stress="-1.11145 -0.10883 0.08924 -0.10883 -1.11145 0.08924 0.08924 0.08924 -4.68647" pbc="T T T" +In 8.7827 8.7827 8.7811 0.005741 0.005741 -0.004852 +In 10.40234 10.40234 10.21723 -0.017273 -0.017273 -0.005999 +In 10.40077 7.1639 7.34078 -0.033329 0.028971 -0.01341 +In 7.1639 10.40077 7.34078 0.028971 -0.033329 -0.01341 +In 7.1632 7.1632 10.21546 0.045641 0.045641 0.050684 +In 1.48157 10.23784 7.29798 0.009271 0.0306 -0.005655 +In 1.48203 7.32538 10.2623 0.007837 -0.029579 -0.003213 +In 10.23784 1.48157 7.29798 0.0306 0.009271 -0.005655 +In 10.22545 7.33891 1.42746 0.015188 -0.003281 0.00163 +In 7.32538 1.48203 10.2623 -0.029579 0.007837 -0.003213 +In 7.33891 10.22545 1.42746 -0.003281 0.015188 0.00163 +In 10.22516 10.22516 4.4235 0.024875 0.024875 -0.035316 +In 10.2391 4.37215 10.26263 0.018752 0.014297 -0.012471 +In 4.37215 10.2391 10.26263 0.014297 0.018752 -0.012471 +In 7.33734 7.33734 4.42369 -0.017015 -0.017015 -0.025573 +In 7.32656 4.37271 7.2963 -0.020308 0.009253 0.013304 +In 4.37271 7.32656 7.2963 0.009253 -0.020308 0.013304 +In 1.50833 1.50833 10.27287 -0.011476 -0.011476 0.020766 +In 1.46071 10.24125 1.48047 0.001247 0.013111 -0.003272 +In 10.24125 1.46071 1.48047 0.013111 0.001247 -0.003272 +In 1.45799 7.32544 4.37073 -0.005526 -0.029274 -0.017857 +In 1.50484 4.35278 7.28097 -0.014681 0.017987 -0.00929 +In 7.32544 1.45799 4.37073 -0.029274 -0.005526 -0.017857 +In 4.35278 1.50484 7.28097 0.017987 -0.014681 -0.00929 +In 7.32627 4.39728 1.48465 -0.01757 -0.013228 -0.005518 +In 4.39728 7.32627 1.48465 -0.013228 -0.01757 -0.005518 +In 10.23765 4.39804 4.36883 0.036672 -0.000146 0.004511 +In 4.39804 10.23765 4.36883 -0.000146 0.036672 0.004511 +In 4.35582 4.35582 10.28417 0.006401 0.006401 -0.039897 +In 1.45523 1.45523 4.37157 -0.007014 -0.007014 0.034631 +In 1.45482 4.39781 1.48146 0.014561 0.011929 -0.01775 +In 4.39781 1.45482 1.48146 0.011929 0.014561 -0.01775 +In 4.39922 4.39922 4.37125 -0.001908 -0.001908 0.012607 +P 0.11128 0.11128 8.72343 -0.056785 -0.056785 0.057886 +P 0.00986 8.80564 11.69441 0.006543 -0.00341 0.03827 +P 8.80564 0.00986 11.69441 -0.00341 0.006543 0.03827 +P 0.00798 8.7617 5.86191 0.014678 -0.012748 -0.007669 +P 0.10716 5.7494 8.83399 -0.034096 0.028055 -0.046021 +P 8.7617 0.00798 5.86191 -0.012748 0.014678 -0.007669 +P 8.76069 5.84647 11.69677 -0.01317 -0.003971 0.009839 +P 5.7494 0.10716 8.83399 0.028055 -0.034096 -0.046021 +P 5.84647 8.76069 11.69677 -0.003971 -0.01317 0.009839 +P 8.80323 5.84859 5.86181 0.010121 -0.017633 -0.008766 +P 5.84859 8.80323 5.86181 -0.017633 0.010121 -0.008766 +P 5.75224 5.75224 8.72461 -0.004034 -0.004034 0.03479 +P 2.92709 8.78254 8.77999 0.005681 -0.007455 -0.000663 +P 8.78254 2.92709 8.77999 -0.007455 0.005681 -0.000663 +P 8.78158 8.78158 2.92654 -0.00163 -0.00163 -0.007766 +P 2.92521 -0.00113 0.02576 -0.04274 0.022579 -0.014957 +P -0.00113 2.92521 0.02576 0.022579 -0.04274 -0.014957 +P 11.68804 11.68804 2.93903 -0.017286 -0.017286 0.032252 +P 2.93304 -0.00443 5.8243 0.022706 0.024378 0.009932 +P -0.00443 2.93304 5.8243 0.024378 0.022706 0.009932 +P 2.9317 5.86025 0.03062 0.018676 -0.014852 -0.011909 +P 11.68612 5.87673 2.90687 0.003613 0.009677 0.015306 +P 5.86025 2.9317 0.03062 -0.014852 0.018676 -0.011909 +P 5.87673 11.68612 2.90687 0.009677 0.003613 0.015306 +P 2.92496 5.86154 5.82255 -0.033799 -0.035607 0.020385 +P 5.86154 2.92496 5.82255 -0.035607 -0.033799 0.020385 +P 5.87503 5.87503 2.94122 0.015618 0.015618 0.024716 +P 2.93218 2.93218 8.77731 0.018079 0.018079 0.023071 +P 2.92638 8.78368 2.92779 0.002555 -0.009118 -0.016486 +P 8.78368 2.92638 2.92779 -0.009118 0.002555 -0.016486 +P 2.92575 2.92575 2.92775 0.014647 0.014647 -0.008541 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34935432 stress="-1.13246 0.00152 -0.00441 0.00152 -1.13246 -0.00441 -0.00441 -0.00441 -4.53121" pbc="T T T" +In 8.78365 8.78365 8.78074 -0.001066 -0.001066 -0.001649 +In 10.39872 10.39872 10.22159 -0.022126 -0.022126 0.030688 +In 10.39612 7.1686 7.33481 -0.02108 0.018397 -0.021859 +In 7.1686 10.39612 7.33481 0.018397 -0.02108 -0.021859 +In 7.16874 7.16874 10.22309 0.01812 0.01812 0.029912 +In 1.48235 10.23937 7.29678 0.002573 0.023518 0.006384 +In 1.48278 7.32396 10.26297 -0.004027 -0.020814 -0.010996 +In 10.23937 1.48235 7.29678 0.023518 0.002573 0.006384 +In 10.22599 7.33944 1.42834 0.007176 -0.009612 0.00361 +In 7.32396 1.48278 10.26297 -0.020814 -0.004027 -0.010996 +In 7.33944 10.22599 1.42834 -0.009612 0.007176 0.00361 +In 10.22546 10.22546 4.42151 0.013188 0.013188 -0.013171 +In 10.24021 4.3724 10.26284 0.0178 0.011313 -0.015279 +In 4.3724 10.24021 10.26284 0.011313 0.0178 -0.015279 +In 7.33761 7.33761 4.42238 -0.008683 -0.008683 -0.010377 +In 7.32561 4.37283 7.29589 -0.024674 0.005643 0.015012 +In 4.37283 7.32561 7.29589 0.005643 -0.024674 0.015012 +In 1.50661 1.50661 10.27436 -0.0184 -0.0184 -0.011854 +In 1.46023 10.24149 1.48258 0.001125 0.0198 -0.001594 +In 10.24149 1.46023 1.48258 0.0198 0.001125 -0.001594 +In 1.45773 7.32503 4.36725 0.004805 -0.025751 0.001967 +In 1.50343 4.3543 7.28045 -0.01202 0.009948 0.019261 +In 7.32503 1.45773 4.36725 -0.025751 0.004805 0.001967 +In 4.3543 1.50343 7.28045 0.009948 -0.01202 0.019261 +In 7.32564 4.39665 1.4866 -0.022711 -0.005931 -0.011454 +In 4.39665 7.32564 1.4866 -0.005931 -0.022711 -0.011454 +In 10.23901 4.39788 4.36723 0.030386 -0.008985 0.005131 +In 4.39788 10.23901 4.36723 -0.008985 0.030386 0.005131 +In 4.35673 4.35673 10.28202 0.003402 0.003402 -0.033807 +In 1.45462 1.45462 4.373 0.003769 0.003769 0.019191 +In 1.45515 4.39905 1.48037 0.007958 0.00108 -0.012436 +In 4.39905 1.45515 1.48037 0.00108 0.007958 -0.012436 +In 4.39964 4.39964 4.37183 -0.004845 -0.004845 0.016732 +P 0.10484 0.10484 8.72717 -0.020347 -0.020347 0.036986 +P 0.01126 8.80517 11.69969 0.008538 -0.009449 0.002318 +P 8.80517 0.01126 11.69969 -0.009449 0.008538 0.002318 +P 0.01005 8.76225 5.85885 0.011348 -0.005274 -0.005917 +P 0.1021 5.75375 8.82961 -0.019919 0.024705 -0.024764 +P 8.76225 0.01005 5.85885 -0.005274 0.011348 -0.005917 +P 8.76143 5.84473 11.70044 -0.003499 -0.004302 0.004229 +P 5.75375 0.1021 8.82961 0.024705 -0.019919 -0.024764 +P 5.84473 8.76143 11.70044 -0.004302 -0.003499 0.004229 +P 8.8036 5.84597 5.85863 -0.006204 -0.006872 -0.002762 +P 5.84597 8.8036 5.85863 -0.006872 -0.006204 -0.002762 +P 5.75459 5.75459 8.72776 0.02247 0.02247 0.030538 +P 2.9275 8.78267 8.77962 0.001122 -0.007353 0.002803 +P 8.78267 2.9275 8.77962 -0.007353 0.001122 0.002803 +P 8.78185 8.78185 2.92583 -0.003868 -0.003868 -0.001805 +P 2.92193 -0.00111 0.02646 -0.010496 0.01809 -0.012147 +P -0.00111 2.92193 0.02646 0.01809 -0.010496 -0.012147 +P 11.68637 11.68637 2.94143 0.006078 0.006078 0.017377 +P 2.93489 -0.0033 5.82416 0.007691 0.017005 0.008168 +P -0.0033 2.93489 5.82416 0.017005 0.007691 0.008168 +P 2.93393 5.85933 0.03045 0.007916 -0.00948 -0.013677 +P 11.68532 5.87785 2.90772 0.012808 -0.00708 -0.00597 +P 5.85933 2.93393 0.03045 -0.00948 0.007916 -0.013677 +P 5.87785 11.68532 2.90772 -0.00708 0.012808 -0.00597 +P 2.92175 5.86001 5.82263 -0.00762 -0.014651 0.011093 +P 5.86001 2.92175 5.82263 -0.014651 -0.00762 0.011093 +P 5.87656 5.87656 2.94302 -0.002066 -0.002066 0.013705 +P 2.93177 2.93177 8.77873 0.008731 0.008731 0.004062 +P 2.92659 8.7838 2.92647 0.003639 -0.004966 -0.002388 +P 8.7838 2.92659 2.92647 -0.004966 0.003639 -0.002388 +P 2.92662 2.92662 2.92722 0.004027 0.004027 -0.003992 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3482961 stress="-1.15773 0.12811 -0.10853 0.12811 -1.15773 -0.10854 -0.10853 -0.10854 -4.34579" pbc="T T T" +In 8.78472 8.78472 8.78034 -0.008931 -0.008931 0.001963 +In 10.39463 10.39463 10.2265 -0.027976 -0.027976 0.072745 +In 10.39088 7.1739 7.32808 -0.007703 0.006953 -0.031873 +In 7.1739 10.39088 7.32808 0.006953 -0.007703 -0.031873 +In 7.17499 7.17499 10.2317 -0.011599 -0.011599 0.007271 +In 1.48323 10.24109 7.29542 -0.00516 0.015502 0.020052 +In 1.48364 7.32236 10.26373 -0.017342 -0.010917 -0.019805 +In 10.24109 1.48323 7.29542 0.015502 -0.00516 0.020052 +In 10.2266 7.34005 1.42932 -0.00196 -0.01689 0.005871 +In 7.32236 1.48364 10.26373 -0.010917 -0.017342 -0.019805 +In 7.34005 10.2266 1.42932 -0.01689 -0.00196 0.005871 +In 10.22579 10.22579 4.41928 -0.000342 -0.000342 0.012133 +In 10.24146 4.37269 10.26307 0.016637 0.00807 -0.018466 +In 4.37269 10.24146 10.26307 0.00807 0.016637 -0.018466 +In 7.33791 7.33791 4.4209 0.000854 0.000854 0.006854 +In 7.32453 4.37297 7.29544 -0.029433 0.001586 0.016871 +In 4.37297 7.32453 7.29544 0.001586 -0.029433 0.016871 +In 1.50467 1.50467 10.27604 -0.02615 -0.02615 -0.048099 +In 1.45969 10.24177 1.48497 0.001031 0.027466 0.000407 +In 10.24177 1.45969 1.48497 0.027466 0.001031 0.000407 +In 1.45743 7.32457 4.36332 0.016604 -0.021567 0.024336 +In 1.50184 4.35602 7.27987 -0.009341 0.000991 0.051273 +In 7.32457 1.45743 4.36332 -0.021567 0.016604 0.024336 +In 4.35602 1.50184 7.27987 0.000991 -0.009341 0.051273 +In 7.32492 4.39593 1.4888 -0.028527 0.002374 -0.0181 +In 4.39593 7.32492 1.4888 0.002374 -0.028527 -0.0181 +In 10.24056 4.3977 4.36543 0.023302 -0.019016 0.005864 +In 4.3977 10.24056 4.36543 -0.019016 0.023302 0.005864 +In 4.35775 4.35775 10.27959 -2.5e-5 -2.5e-5 -0.026798 +In 1.45393 1.45393 4.37463 0.015761 0.015761 0.001904 +In 1.45553 4.40045 1.47915 0.000516 -0.011147 -0.006399 +In 4.40045 1.45553 1.47915 -0.011147 0.000516 -0.006399 +In 4.40012 4.40012 4.3725 -0.008162 -0.008162 0.021426 +P 0.09757 0.09757 8.7314 0.020643 0.020643 0.012119 +P 0.01284 8.80463 11.70565 0.010725 -0.01609 -0.038312 +P 8.80463 0.01284 11.70565 -0.01609 0.010725 -0.038312 +P 0.01237 8.76288 5.85541 0.007661 0.002934 -0.003847 +P 0.09638 5.75864 8.82466 -0.003958 0.020819 -0.00021 +P 8.76288 0.01237 5.85541 0.002934 0.007661 -0.003847 +P 8.76225 5.84277 11.70458 0.007214 -0.004725 -0.002188 +P 5.75864 0.09638 8.82466 0.020819 -0.003958 -0.00021 +P 5.84277 8.76225 11.70458 -0.004725 0.007214 -0.002188 +P 8.80403 5.843 5.85504 -0.024478 0.005247 0.004191 +P 5.843 8.80403 5.85504 0.005247 -0.024478 0.004191 +P 5.75723 5.75723 8.7313 0.051714 0.051714 0.024666 +P 2.92797 8.78282 8.77921 -0.003962 -0.007247 0.00671 +P 8.78282 2.92797 8.77921 -0.007247 -0.003962 0.00671 +P 8.78217 8.78217 2.92503 -0.006422 -0.006422 0.004956 +P 2.91823 -0.00108 0.02725 0.025948 0.012991 -0.008946 +P -0.00108 2.91823 0.02725 0.012991 0.025948 -0.008946 +P 11.68449 11.68449 2.94413 0.03288 0.03288 0.000233 +P 2.93697 -0.00202 5.824 -0.009332 0.008684 0.006152 +P -0.00202 2.93697 5.824 0.008684 -0.009332 0.006152 +P 2.93646 5.8583 0.03026 -0.004205 -0.003446 -0.015665 +P 11.68441 5.87911 2.90868 0.023052 -0.026052 -0.030041 +P 5.8583 2.93646 0.03026 -0.003446 -0.004205 -0.015665 +P 5.87911 11.68441 2.90868 -0.026052 0.023052 -0.030041 +P 2.91814 5.85829 5.82271 0.022084 0.009064 0.000371 +P 5.85829 2.91814 5.82271 0.009064 0.022084 0.000371 +P 5.87829 5.87829 2.94506 -0.022256 -0.022256 0.001083 +P 2.93129 2.93129 8.78033 -0.00172 -0.00172 -0.017135 +P 2.92682 8.78393 2.92498 0.00484 -0.000265 0.013576 +P 8.78393 2.92682 2.92498 -0.000265 0.00484 0.013576 +P 2.9276 2.9276 2.92662 -0.007802 -0.007802 0.00104 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.2953059 stress="-1.83197 0.37892 0.37892 0.37892 -1.83197 0.37892 0.37892 0.37892 -1.83197" pbc="T T T" +In 8.78064 8.78064 8.78064 0.004022 0.004022 0.004022 +In 10.31388 10.31388 10.31388 0.227557 0.227557 0.227557 +In 10.31388 7.2474 7.2474 0.226319 -0.234947 -0.234947 +In 7.2474 10.31388 7.2474 -0.234947 0.226319 -0.234947 +In 7.2474 7.2474 10.31388 -0.234947 -0.234947 0.226319 +In 1.46651 10.24366 7.31762 -0.017564 -0.002357 -0.002511 +In 1.46651 7.31762 10.24366 -0.017564 -0.002511 -0.002357 +In 10.24366 1.46651 7.31762 -0.002357 -0.017564 -0.002511 +In 10.24366 7.31762 1.46651 -0.002357 -0.002511 -0.017564 +In 7.31762 1.46651 10.24366 -0.002511 -0.017564 -0.002357 +In 7.31762 10.24366 1.46651 -0.002511 -0.002357 -0.017564 +In 10.24366 10.24366 4.38725 -0.000164 -0.000164 0.045292 +In 10.24366 4.38725 10.24366 -0.000164 0.045292 -0.000164 +In 4.38725 10.24366 10.24366 0.045292 -0.000164 -0.000164 +In 7.31762 7.31762 4.38725 -0.005524 -0.005524 0.04558 +In 7.31762 4.38725 7.31762 -0.005524 0.04558 -0.005524 +In 4.38725 7.31762 7.31762 0.04558 -0.005524 -0.005524 +In 1.49027 1.49027 10.24791 -0.030596 -0.030596 0.014976 +In 1.49027 10.24791 1.49027 -0.030596 0.014976 -0.030596 +In 10.24791 1.49027 1.49027 0.014976 -0.030596 -0.030596 +In 1.49027 7.31336 4.36349 -0.098437 -0.101903 0.140788 +In 1.49027 4.36349 7.31336 -0.098437 0.140788 -0.101903 +In 7.31336 1.49027 4.36349 -0.101903 -0.098437 0.140788 +In 4.36349 1.49027 7.31336 0.140788 -0.098437 -0.101903 +In 7.31336 4.36349 1.49027 -0.101903 0.140788 -0.098437 +In 4.36349 7.31336 1.49027 0.140788 -0.101903 -0.098437 +In 10.24791 4.36349 4.36349 0.122963 0.167599 0.167599 +In 4.36349 10.24791 4.36349 0.167599 0.122963 0.167599 +In 4.36349 4.36349 10.24791 0.167599 0.167599 0.122963 +In 1.46317 1.46317 4.39059 0.003866 0.003866 0.025957 +In 1.46317 4.39059 1.46317 0.003866 0.025957 0.003866 +In 4.39059 1.46317 1.46317 0.025957 0.003866 0.003866 +In 4.39059 4.39059 4.39059 -0.000231 -0.000231 -0.000231 +P 0.0356 0.0356 8.78146 -0.009283 -0.009283 0.009019 +P 0.0356 8.78146 0.0356 -0.009283 0.009019 -0.009283 +P 8.78146 0.0356 0.0356 0.009019 -0.009283 -0.009283 +P 0.0356 8.77982 5.81816 -0.017818 -0.005852 0.022294 +P 0.0356 5.81816 8.77982 -0.017818 0.022294 -0.005852 +P 8.77982 0.0356 5.81816 -0.005852 -0.017818 0.022294 +P 8.77982 5.81816 0.0356 -0.005852 0.022294 -0.017818 +P 5.81816 0.0356 8.77982 0.022294 -0.017818 -0.005852 +P 5.81816 8.77982 0.0356 0.022294 -0.005852 -0.017818 +P 8.78146 5.81816 5.81816 0.013375 0.030995 0.030995 +P 5.81816 8.78146 5.81816 0.030995 0.013375 0.030995 +P 5.81816 5.81816 8.78146 0.030995 0.030995 0.013375 +P 2.93003 8.78064 8.78064 -0.032992 0.001689 0.001689 +P 8.78064 2.93003 8.78064 0.001689 -0.032992 0.001689 +P 8.78064 8.78064 2.93003 0.001689 0.001689 -0.032992 +P 2.93056 0.00203 0.00203 -0.031392 0.007197 0.007197 +P 0.00203 2.93056 0.00203 0.007197 -0.031392 0.007197 +P 0.00203 0.00203 2.93056 0.007197 0.007197 -0.031392 +P 2.92976 0.00162 5.85214 -0.030327 0.016769 -0.004272 +P 0.00162 2.92976 5.85214 0.016769 -0.030327 -0.004272 +P 2.92976 5.85214 0.00162 -0.030327 -0.004272 0.016769 +P 0.00162 5.85214 2.92976 0.016769 -0.004272 -0.030327 +P 5.85214 2.92976 0.00162 -0.004272 -0.030327 0.016769 +P 5.85214 0.00162 2.92976 -0.004272 0.016769 -0.030327 +P 2.93056 5.85173 5.85173 -0.044627 -0.004979 -0.004979 +P 5.85173 2.93056 5.85173 -0.004979 -0.044627 -0.004979 +P 5.85173 5.85173 2.93056 -0.004979 -0.004979 -0.044627 +P 2.94337 2.94337 8.77415 -0.173717 -0.173717 0.068088 +P 2.94337 8.77415 2.94337 -0.173717 0.068088 -0.173717 +P 8.77415 2.94337 2.94337 0.068088 -0.173717 -0.173717 +P 2.92634 2.92634 2.92634 0.004206 0.004206 0.004206 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33911677 stress="-1.89212 0.08535 0.08535 0.08535 -1.89212 0.08535 0.08535 0.08535 -1.89212" pbc="T T T" +In 8.78083 8.78083 8.78083 0.001088 0.001088 0.001088 +In 10.32486 10.32486 10.32486 0.121271 0.121271 0.121271 +In 10.3248 7.23606 7.23606 0.119897 -0.111322 -0.111322 +In 7.23606 10.3248 7.23606 -0.111322 0.119897 -0.111322 +In 7.23606 7.23606 10.3248 -0.111322 -0.111322 0.119897 +In 1.46566 10.24354 7.3175 -0.009902 -0.001072 0.006597 +In 1.46566 7.3175 10.24354 -0.009902 0.006597 -0.001072 +In 10.24354 1.46566 7.3175 -0.001072 -0.009902 0.006597 +In 10.24354 7.3175 1.46566 -0.001072 0.006597 -0.009902 +In 7.3175 1.46566 10.24354 0.006597 -0.009902 -0.001072 +In 7.3175 10.24354 1.46566 0.006597 -0.001072 -0.009902 +In 10.24365 10.24365 4.38944 4.5e-5 4.5e-5 0.009211 +In 10.24365 4.38944 10.24365 4.5e-5 0.009211 4.5e-5 +In 4.38944 10.24365 10.24365 0.009211 4.5e-5 4.5e-5 +In 7.31735 7.31735 4.38945 0.005973 0.005973 0.007976 +In 7.31735 4.38945 7.31735 0.005973 0.007976 0.005973 +In 4.38945 7.31735 7.31735 0.007976 0.005973 0.005973 +In 1.4888 1.4888 10.24864 -0.034513 -0.034513 0.024854 +In 1.4888 10.24864 1.4888 -0.034513 0.024854 -0.034513 +In 10.24864 1.4888 1.4888 0.024854 -0.034513 -0.034513 +In 1.48552 7.30845 4.37028 -0.040614 -0.020358 0.042537 +In 1.48552 4.37028 7.30845 -0.040614 0.042537 -0.020358 +In 7.30845 1.48552 4.37028 -0.020358 -0.040614 0.042537 +In 4.37028 1.48552 7.30845 0.042537 -0.040614 -0.020358 +In 7.30845 4.37028 1.48552 -0.020358 0.042537 -0.040614 +In 4.37028 7.30845 1.48552 0.042537 -0.020358 -0.040614 +In 10.25385 4.37157 4.37157 0.026644 0.043701 0.043701 +In 4.37157 10.25385 4.37157 0.043701 0.026644 0.043701 +In 4.37157 4.37157 10.25385 0.043701 0.043701 0.026644 +In 1.46336 1.46336 4.39184 0.003133 0.003133 -0.005606 +In 1.46336 4.39184 1.46336 0.003133 -0.005606 0.003133 +In 4.39184 1.46336 1.46336 -0.005606 0.003133 0.003133 +In 4.39057 4.39057 4.39057 -0.00825 -0.00825 -0.00825 +P 0.03515 0.03515 8.78189 0.002252 0.002252 -0.009604 +P 0.03515 8.78189 0.03515 0.002252 -0.009604 0.002252 +P 8.78189 0.03515 0.03515 -0.009604 0.002252 0.002252 +P 0.03474 8.77954 5.81924 -0.005034 0.010222 0.00985 +P 0.03474 5.81924 8.77954 -0.005034 0.00985 0.010222 +P 8.77954 0.03474 5.81924 0.010222 -0.005034 0.00985 +P 8.77954 5.81924 0.03474 0.010222 0.00985 -0.005034 +P 5.81924 0.03474 8.77954 0.00985 -0.005034 0.010222 +P 5.81924 8.77954 0.03474 0.00985 0.010222 -0.005034 +P 8.7821 5.81966 5.81966 -0.019005 0.012124 0.012124 +P 5.81966 8.7821 5.81966 0.012124 -0.019005 0.012124 +P 5.81966 5.81966 8.7821 0.012124 0.012124 -0.019005 +P 2.92844 8.78072 8.78072 -0.008332 -0.00242 -0.00242 +P 8.78072 2.92844 8.78072 -0.00242 -0.008332 -0.00242 +P 8.78072 8.78072 2.92844 -0.00242 -0.00242 -0.008332 +P 2.92905 0.00238 0.00238 -0.007737 0.000419 0.000419 +P 0.00238 2.92905 0.00238 0.000419 -0.007737 0.000419 +P 0.00238 0.00238 2.92905 0.000419 0.000419 -0.007737 +P 2.9283 0.00242 5.85194 -0.023489 0.005724 0.007284 +P 0.00242 2.9283 5.85194 0.005724 -0.023489 0.007284 +P 2.9283 5.85194 0.00242 -0.023489 0.007284 0.005724 +P 0.00242 5.85194 2.9283 0.005724 0.007284 -0.023489 +P 5.85194 2.9283 0.00242 0.007284 -0.023489 0.005724 +P 5.85194 0.00242 2.9283 0.007284 0.005724 -0.023489 +P 2.92841 5.85149 5.85149 0.0081 0.002418 0.002418 +P 5.85149 2.92841 5.85149 0.002418 0.0081 0.002418 +P 5.85149 5.85149 2.92841 0.002418 0.002418 0.0081 +P 2.93499 2.93499 8.77743 -0.046105 -0.046105 0.021135 +P 2.93499 8.77743 2.93499 -0.046105 0.021135 -0.046105 +P 8.77743 2.93499 2.93499 0.021135 -0.046105 -0.046105 +P 2.92654 2.92654 2.92654 0.003456 0.003456 0.003456 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34648797 stress="-1.89363 -0.08995 -0.08995 -0.08995 -1.89363 -0.08995 -0.08995 -0.08995 -1.89363" pbc="T T T" +In 8.78095 8.78095 8.78095 -0.000724 -0.000724 -0.000724 +In 10.33173 10.33173 10.33173 0.056616 0.056616 0.056616 +In 10.33164 7.22896 7.22896 0.055477 -0.035628 -0.035628 +In 7.22896 10.33164 7.22896 -0.035628 0.055477 -0.035628 +In 7.22896 7.22896 10.33164 -0.035628 -0.035628 0.055477 +In 1.46513 10.24347 7.31742 -0.005186 -0.000291 0.01235 +In 1.46513 7.31742 10.24347 -0.005186 0.01235 -0.000291 +In 10.24347 1.46513 7.31742 -0.000291 -0.005186 0.01235 +In 10.24347 7.31742 1.46513 -0.000291 0.01235 -0.005186 +In 7.31742 1.46513 10.24347 0.01235 -0.005186 -0.000291 +In 7.31742 10.24347 1.46513 0.01235 -0.000291 -0.005186 +In 10.24364 10.24364 4.39081 0.000162 0.000162 -0.013243 +In 10.24364 4.39081 10.24364 0.000162 -0.013243 0.000162 +In 4.39081 10.24364 10.24364 -0.013243 0.000162 0.000162 +In 7.31718 7.31718 4.39083 0.013239 0.013239 -0.015471 +In 7.31718 4.39083 7.31718 0.013239 -0.015471 0.013239 +In 4.39083 7.31718 7.31718 -0.015471 0.013239 0.013239 +In 1.48787 1.48787 10.24909 -0.037482 -0.037482 0.03156 +In 1.48787 10.24909 1.48787 -0.037482 0.03156 -0.037482 +In 10.24909 1.48787 1.48787 0.03156 -0.037482 -0.037482 +In 1.48255 7.30537 4.37453 -0.005686 0.030475 -0.018945 +In 1.48255 4.37453 7.30537 -0.005686 -0.018945 0.030475 +In 7.30537 1.48255 4.37453 0.030475 -0.005686 -0.018945 +In 4.37453 1.48255 7.30537 -0.018945 -0.005686 0.030475 +In 7.30537 4.37453 1.48255 0.030475 -0.018945 -0.005686 +In 4.37453 7.30537 1.48255 -0.018945 0.030475 -0.005686 +In 10.25756 4.37664 4.37664 -0.030028 -0.031516 -0.031516 +In 4.37664 10.25756 4.37664 -0.031516 -0.030028 -0.031516 +In 4.37664 4.37664 10.25756 -0.031516 -0.031516 -0.030028 +In 1.46348 1.46348 4.39262 0.002656 0.002656 -0.025435 +In 1.46348 4.39262 1.46348 0.002656 -0.025435 0.002656 +In 4.39262 1.46348 1.46348 -0.025435 0.002656 0.002656 +In 4.39057 4.39057 4.39057 -0.013267 -0.013267 -0.013267 +P 0.03487 0.03487 8.78216 0.00948 0.00948 -0.021503 +P 0.03487 8.78216 0.03487 0.00948 -0.021503 0.00948 +P 8.78216 0.03487 0.03487 -0.021503 0.00948 0.00948 +P 0.0342 8.77936 5.81991 0.003106 0.020443 0.001958 +P 0.0342 5.81991 8.77936 0.003106 0.001958 0.020443 +P 8.77936 0.0342 5.81991 0.020443 0.003106 0.001958 +P 8.77936 5.81991 0.0342 0.020443 0.001958 0.003106 +P 5.81991 0.0342 8.77936 0.001958 0.003106 0.020443 +P 5.81991 8.77936 0.0342 0.001958 0.020443 0.003106 +P 8.7825 5.82059 5.82059 -0.039826 0.000263 0.000263 +P 5.82059 8.7825 5.82059 0.000263 -0.039826 0.000263 +P 5.82059 5.82059 8.7825 0.000263 0.000263 -0.039826 +P 2.92744 8.78077 8.78077 0.007099 -0.004974 -0.004974 +P 8.78077 2.92744 8.78077 -0.004974 0.007099 -0.004974 +P 8.78077 8.78077 2.92744 -0.004974 -0.004974 0.007099 +P 2.9281 0.0026 0.0026 0.007096 -0.003742 -0.003742 +P 0.0026 2.9281 0.0026 -0.003742 0.007096 -0.003742 +P 0.0026 0.0026 2.9281 -0.003742 -0.003742 0.007096 +P 2.92738 0.00293 5.85181 -0.018986 -0.001199 0.014521 +P 0.00293 2.92738 5.85181 -0.001199 -0.018986 0.014521 +P 2.92738 5.85181 0.00293 -0.018986 0.014521 -0.001199 +P 0.00293 5.85181 2.92738 -0.001199 0.014521 -0.018986 +P 5.85181 2.92738 0.00293 0.014521 -0.018986 -0.001199 +P 5.85181 0.00293 2.92738 0.014521 -0.001199 -0.018986 +P 2.92706 5.85134 5.85134 0.041532 0.006957 0.006957 +P 5.85134 2.92706 5.85134 0.006957 0.041532 0.006957 +P 5.85134 5.85134 2.92706 0.006957 0.006957 0.041532 +P 2.92974 2.92974 8.77949 0.032163 0.032163 -0.011172 +P 2.92974 8.77949 2.92974 0.032163 -0.011172 0.032163 +P 8.77949 2.92974 2.92974 -0.011172 0.032163 0.032163 +P 2.92667 2.92667 2.92667 0.003012 0.003012 0.003012 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3494364 stress="-1.8979 -0.0181 -0.0181 -0.0181 -1.8979 -0.0181 -0.0181 -0.0181 -1.8979" pbc="T T T" +In 8.78093 8.78093 8.78093 0.002602 0.002602 0.002602 +In 10.33549 10.33549 10.33549 0.025918 0.025918 0.025918 +In 10.33533 7.22632 7.22632 0.020863 -0.016987 -0.016987 +In 7.22632 10.33533 7.22632 -0.016987 0.020863 -0.016987 +In 7.22632 7.22632 10.33533 -0.016987 -0.016987 0.020863 +In 1.46479 10.24345 7.31808 0.000816 -0.003278 0.007991 +In 1.46479 7.31808 10.24345 0.000816 0.007991 -0.003278 +In 10.24345 1.46479 7.31808 -0.003278 0.000816 0.007991 +In 10.24345 7.31808 1.46479 -0.003278 0.007991 0.000816 +In 7.31808 1.46479 10.24345 0.007991 0.000816 -0.003278 +In 7.31808 10.24345 1.46479 0.007991 -0.003278 0.000816 +In 10.24365 10.24365 4.39023 -0.002872 -0.002872 -0.007944 +In 10.24365 4.39023 10.24365 -0.002872 -0.007944 -0.002872 +In 4.39023 10.24365 10.24365 -0.007944 -0.002872 -0.002872 +In 7.31789 7.31789 4.39013 0.006626 0.006626 -0.007005 +In 7.31789 4.39013 7.31789 0.006626 -0.007005 0.006626 +In 4.39013 7.31789 7.31789 -0.007005 0.006626 0.006626 +In 1.48574 1.48574 10.25085 -0.010269 -0.010269 0.00678 +In 1.48574 10.25085 1.48574 -0.010269 0.00678 -0.010269 +In 10.25085 1.48574 1.48574 0.00678 -0.010269 -0.010269 +In 1.48194 7.30671 4.37393 0.004701 0.015426 -0.007579 +In 1.48194 4.37393 7.30671 0.004701 -0.007579 0.015426 +In 7.30671 1.48194 4.37393 0.015426 0.004701 -0.007579 +In 4.37393 1.48194 7.30671 -0.007579 0.004701 0.015426 +In 7.30671 4.37393 1.48194 0.015426 -0.007579 0.004701 +In 4.37393 7.30671 1.48194 -0.007579 0.015426 0.004701 +In 10.2563 4.37543 4.37543 -0.016992 -0.012785 -0.012785 +In 4.37543 10.2563 4.37543 -0.012785 -0.016992 -0.012785 +In 4.37543 4.37543 10.2563 -0.012785 -0.012785 -0.016992 +In 1.46363 1.46363 4.39132 0.001757 0.001757 -0.010402 +In 1.46363 4.39132 1.46363 0.001757 -0.010402 0.001757 +In 4.39132 1.46363 1.46363 -0.010402 0.001757 0.001757 +In 4.38985 4.38985 4.38985 -0.003171 -0.003171 -0.003171 +P 0.03536 0.03536 8.78102 0.006429 0.006429 -0.011346 +P 0.03536 8.78102 0.03536 0.006429 -0.011346 0.006429 +P 8.78102 0.03536 0.03536 -0.011346 0.006429 0.006429 +P 0.03431 8.78045 5.82008 0.005731 0.01763 -0.004337 +P 0.03431 5.82008 8.78045 0.005731 -0.004337 0.01763 +P 8.78045 0.03431 5.82008 0.01763 0.005731 -0.004337 +P 8.78045 5.82008 0.03431 0.01763 -0.004337 0.005731 +P 5.82008 0.03431 8.78045 -0.004337 0.005731 0.01763 +P 5.82008 8.78045 0.03431 -0.004337 0.01763 0.005731 +P 8.78038 5.8207 5.8207 -0.013965 -0.004338 -0.004338 +P 5.8207 8.78038 5.8207 -0.004338 -0.013965 -0.004338 +P 5.8207 5.8207 8.78038 -0.004338 -0.004338 -0.013965 +P 2.92773 8.78051 8.78051 -0.000746 0.001951 0.001951 +P 8.78051 2.92773 8.78051 0.001951 -0.000746 0.001951 +P 8.78051 8.78051 2.92773 0.001951 0.001951 -0.000746 +P 2.92839 0.00241 0.00241 0.003385 -0.002853 -0.002853 +P 0.00241 2.92839 0.00241 -0.002853 0.003385 -0.002853 +P 0.00241 0.00241 2.92839 -0.002853 -0.002853 0.003385 +P 2.92626 0.00292 5.85258 -0.008483 -0.003105 0.003888 +P 0.00292 2.92626 5.85258 -0.003105 -0.008483 0.003888 +P 2.92626 5.85258 0.00292 -0.008483 0.003888 -0.003105 +P 0.00292 5.85258 2.92626 -0.003105 0.003888 -0.008483 +P 5.85258 2.92626 0.00292 0.003888 -0.008483 -0.003105 +P 5.85258 0.00292 2.92626 0.003888 -0.003105 -0.008483 +P 2.92918 5.8517 5.8517 0.008197 0.003479 0.003479 +P 5.8517 2.92918 5.8517 0.003479 0.008197 0.003479 +P 5.8517 5.8517 2.92918 0.003479 0.003479 0.008197 +P 2.93096 2.93096 8.77909 -7.4e-5 -7.4e-5 0.006079 +P 2.93096 8.77909 2.93096 -7.4e-5 0.006079 -7.4e-5 +P 8.77909 2.93096 2.93096 0.006079 -7.4e-5 -7.4e-5 +P 2.92685 2.92685 2.92685 -0.001184 -0.001184 -0.001184 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34978822 stress="-1.90083 0.02813 0.02813 0.02813 -1.90083 0.02813 0.02813 0.02813 -1.90083" pbc="T T T" +In 8.78091 8.78091 8.78091 0.004621 0.004621 0.004621 +In 10.33788 10.33788 10.33788 0.006537 0.006537 0.006537 +In 10.33768 7.22464 7.22464 -0.001195 -0.00525 -0.00525 +In 7.22464 10.33768 7.22464 -0.00525 -0.001195 -0.00525 +In 7.22464 7.22464 10.33768 -0.00525 -0.00525 -0.001195 +In 1.46458 10.24343 7.31851 0.004685 -0.005216 0.005079 +In 1.46458 7.31851 10.24343 0.004685 0.005079 -0.005216 +In 10.24343 1.46458 7.31851 -0.005216 0.004685 0.005079 +In 10.24343 7.31851 1.46458 -0.005216 0.005079 0.004685 +In 7.31851 1.46458 10.24343 0.005079 0.004685 -0.005216 +In 7.31851 10.24343 1.46458 0.005079 -0.005216 0.004685 +In 10.24366 10.24366 4.38985 -0.004809 -0.004809 -0.004487 +In 10.24366 4.38985 10.24366 -0.004809 -0.004487 -0.004809 +In 4.38985 10.24366 10.24366 -0.004487 -0.004809 -0.004809 +In 7.31833 7.31833 4.38968 0.002322 0.002322 -0.001517 +In 7.31833 4.38968 7.31833 0.002322 -0.001517 0.002322 +In 4.38968 7.31833 7.31833 -0.001517 0.002322 0.002322 +In 1.48439 1.48439 10.25197 0.007085 0.007085 -0.009005 +In 1.48439 10.25197 1.48439 0.007085 -0.009005 0.007085 +In 10.25197 1.48439 1.48439 -0.009005 0.007085 0.007085 +In 1.48156 7.30757 4.37354 0.011381 0.005657 -0.00031 +In 1.48156 4.37354 7.30757 0.011381 -0.00031 0.005657 +In 7.30757 1.48156 4.37354 0.005657 0.011381 -0.00031 +In 4.37354 1.48156 7.30757 -0.00031 0.011381 0.005657 +In 7.30757 4.37354 1.48156 0.005657 -0.00031 0.011381 +In 4.37354 7.30757 1.48156 -0.00031 0.005657 0.011381 +In 10.2555 4.37466 4.37466 -0.008408 -0.000563 -0.000563 +In 4.37466 10.2555 4.37466 -0.000563 -0.008408 -0.000563 +In 4.37466 4.37466 10.2555 -0.000563 -0.000563 -0.008408 +In 1.46373 1.46373 4.39049 0.001147 0.001147 -0.000632 +In 1.46373 4.39049 1.46373 0.001147 -0.000632 0.001147 +In 4.39049 1.46373 1.46373 -0.000632 0.001147 0.001147 +In 4.38939 4.38939 4.38939 0.003346 0.003346 0.003346 +P 0.03566 0.03566 8.7803 0.004446 0.004446 -0.004909 +P 0.03566 8.7803 0.03566 0.004446 -0.004909 0.004446 +P 8.7803 0.03566 0.03566 -0.004909 0.004446 0.004446 +P 0.03439 8.78115 5.82019 0.007381 0.015853 -0.008367 +P 0.03439 5.82019 8.78115 0.007381 -0.008367 0.015853 +P 8.78115 0.03439 5.82019 0.015853 0.007381 -0.008367 +P 8.78115 5.82019 0.03439 0.015853 -0.008367 0.007381 +P 5.82019 0.03439 8.78115 -0.008367 0.007381 0.015853 +P 5.82019 8.78115 0.03439 -0.008367 0.015853 0.007381 +P 8.77903 5.82077 5.82077 0.002473 -0.007236 -0.007236 +P 5.82077 8.77903 5.82077 -0.007236 0.002473 -0.007236 +P 5.82077 5.82077 8.77903 -0.007236 -0.007236 0.002473 +P 2.92791 8.78034 8.78034 -0.005784 0.006367 0.006367 +P 8.78034 2.92791 8.78034 0.006367 -0.005784 0.006367 +P 8.78034 8.78034 2.92791 0.006367 0.006367 -0.005784 +P 2.92857 0.0023 0.0023 0.001034 -0.002291 -0.002291 +P 0.0023 2.92857 0.0023 -0.002291 0.001034 -0.002291 +P 0.0023 0.0023 2.92857 -0.002291 -0.002291 0.001034 +P 2.92555 0.00291 5.85308 -0.001833 -0.004309 -0.002906 +P 0.00291 2.92555 5.85308 -0.004309 -0.001833 -0.002906 +P 2.92555 5.85308 0.00291 -0.001833 -0.002906 -0.004309 +P 0.00291 5.85308 2.92555 -0.004309 -0.002906 -0.001833 +P 5.85308 2.92555 0.00291 -0.002906 -0.001833 -0.004309 +P 5.85308 0.00291 2.92555 -0.002906 -0.004309 -0.001833 +P 2.93053 5.85193 5.85193 -0.012979 0.001229 0.001229 +P 5.85193 2.93053 5.85193 0.001229 -0.012979 0.001229 +P 5.85193 5.85193 2.93053 0.001229 0.001229 -0.012979 +P 2.93174 2.93174 8.77883 -0.020521 -0.020521 0.016744 +P 2.93174 8.77883 2.93174 -0.020521 0.016744 -0.020521 +P 8.77883 2.93174 2.93174 0.016744 -0.020521 -0.020521 +P 2.92696 2.92696 2.92696 -0.003881 -0.003881 -0.003881 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35012988 stress="-1.90323 0.01407 0.01407 0.01407 -1.90323 0.01407 0.01407 0.01407 -1.90323" pbc="T T T" +In 8.78119 8.78119 8.78119 0.00461 0.00461 0.00461 +In 10.3389 10.3389 10.3389 0.002103 0.002103 0.002103 +In 10.33821 7.22389 7.22389 0.000481 -2.7e-5 -2.7e-5 +In 7.22389 10.33821 7.22389 -2.7e-5 0.000481 -2.7e-5 +In 7.22389 7.22389 10.33821 -2.7e-5 -2.7e-5 0.000481 +In 1.46481 10.24311 7.31893 0.002984 0.000661 0.001449 +In 1.46481 7.31893 10.24311 0.002984 0.001449 0.000661 +In 10.24311 1.46481 7.31893 0.000661 0.002984 0.001449 +In 10.24311 7.31893 1.46481 0.000661 0.001449 0.002984 +In 7.31893 1.46481 10.24311 0.001449 0.002984 0.000661 +In 7.31893 10.24311 1.46481 0.001449 0.000661 0.002984 +In 10.24336 10.24336 4.38948 -0.000213 -0.000213 -0.003348 +In 10.24336 4.38948 10.24336 -0.000213 -0.003348 -0.000213 +In 4.38948 10.24336 10.24336 -0.003348 -0.000213 -0.000213 +In 7.31859 7.31859 4.38947 0.000823 0.000823 -0.002199 +In 7.31859 4.38947 7.31859 0.000823 -0.002199 0.000823 +In 4.38947 7.31859 7.31859 -0.002199 0.000823 0.000823 +In 1.48447 1.48447 10.2517 -0.000151 -0.000151 0.001449 +In 1.48447 10.2517 1.48447 -0.000151 0.001449 -0.000151 +In 10.2517 1.48447 1.48447 0.001449 -0.000151 -0.000151 +In 1.48216 7.30814 4.37343 0.003409 0.002699 -0.003194 +In 1.48216 4.37343 7.30814 0.003409 -0.003194 0.002699 +In 7.30814 1.48216 4.37343 0.002699 0.003409 -0.003194 +In 4.37343 1.48216 7.30814 -0.003194 0.003409 0.002699 +In 7.30814 4.37343 1.48216 0.002699 -0.003194 0.003409 +In 4.37343 7.30814 1.48216 -0.003194 0.002699 0.003409 +In 10.25478 4.37443 4.37443 -0.001398 -0.002206 -0.002206 +In 4.37443 10.25478 4.37443 -0.002206 -0.001398 -0.002206 +In 4.37443 4.37443 10.25478 -0.002206 -0.002206 -0.001398 +In 1.46383 1.46383 4.39024 -0.001734 -0.001734 0.002123 +In 1.46383 4.39024 1.46383 -0.001734 0.002123 -0.001734 +In 4.39024 1.46383 1.46383 0.002123 -0.001734 -0.001734 +In 4.38947 4.38947 4.38947 0.002868 0.002868 0.002868 +P 0.03602 0.03602 8.77981 0.002295 0.002295 -0.00078 +P 0.03602 8.77981 0.03602 0.002295 -0.00078 0.002295 +P 8.77981 0.03602 0.03602 -0.00078 0.002295 0.002295 +P 0.03486 8.7823 5.81971 0.003983 0.004609 -0.004627 +P 0.03486 5.81971 8.7823 0.003983 -0.004627 0.004609 +P 8.7823 0.03486 5.81971 0.004609 0.003983 -0.004627 +P 8.7823 5.81971 0.03486 0.004609 -0.004627 0.003983 +P 5.81971 0.03486 8.7823 -0.004627 0.003983 0.004609 +P 5.81971 8.7823 0.03486 -0.004627 0.004609 0.003983 +P 8.77884 5.82034 5.82034 0.001749 -0.004961 -0.004961 +P 5.82034 8.77884 5.82034 -0.004961 0.001749 -0.004961 +P 5.82034 5.82034 8.77884 -0.004961 -0.004961 0.001749 +P 2.92761 8.78068 8.78068 -0.002124 0.002345 0.002345 +P 8.78068 2.92761 8.78068 0.002345 -0.002124 0.002345 +P 8.78068 8.78068 2.92761 0.002345 0.002345 -0.002124 +P 2.92869 0.00213 0.00213 -0.002344 -0.001211 -0.001211 +P 0.00213 2.92869 0.00213 -0.001211 -0.002344 -0.001211 +P 0.00213 0.00213 2.92869 -0.001211 -0.001211 -0.002344 +P 2.92525 0.00264 5.85303 0.003846 -0.001634 -0.000887 +P 0.00264 2.92525 5.85303 -0.001634 0.003846 -0.000887 +P 2.92525 5.85303 0.00264 0.003846 -0.000887 -0.001634 +P 0.00264 5.85303 2.92525 -0.001634 -0.000887 0.003846 +P 5.85303 2.92525 0.00264 -0.000887 0.003846 -0.001634 +P 5.85303 0.00264 2.92525 -0.000887 -0.001634 0.003846 +P 2.93008 5.85207 5.85207 -0.007687 0.001107 0.001107 +P 5.85207 2.93008 5.85207 0.001107 -0.007687 0.001107 +P 5.85207 5.85207 2.93008 0.001107 0.001107 -0.007687 +P 2.93069 2.93069 8.77979 -0.010664 -0.010664 0.007594 +P 2.93069 8.77979 2.93069 -0.010664 0.007594 -0.010664 +P 8.77979 2.93069 2.93069 0.007594 -0.010664 -0.010664 +P 2.92675 2.92675 2.92675 -0.000494 -0.000494 -0.000494 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35016851 stress="-1.90167 0.00652 0.00652 0.00652 -1.90167 0.00652 0.00652 0.00652 -1.90167" pbc="T T T" +In 8.78136 8.78136 8.78136 0.004469 0.004469 0.004469 +In 10.33952 10.33952 10.33952 -0.000634 -0.000634 -0.000634 +In 10.33854 7.22342 7.22342 0.001425 0.003175 0.003175 +In 7.22342 10.33854 7.22342 0.003175 0.001425 0.003175 +In 7.22342 7.22342 10.33854 0.003175 0.003175 0.001425 +In 1.46495 10.24291 7.31918 0.002002 0.004237 -0.000877 +In 1.46495 7.31918 10.24291 0.002002 -0.000877 0.004237 +In 10.24291 1.46495 7.31918 0.004237 0.002002 -0.000877 +In 10.24291 7.31918 1.46495 0.004237 -0.000877 0.002002 +In 7.31918 1.46495 10.24291 -0.000877 0.002002 0.004237 +In 7.31918 10.24291 1.46495 -0.000877 0.004237 0.002002 +In 10.24319 10.24319 4.38926 0.002563 0.002563 -0.002676 +In 10.24319 4.38926 10.24319 0.002563 -0.002676 0.002563 +In 4.38926 10.24319 10.24319 -0.002676 0.002563 0.002563 +In 7.31875 7.31875 4.38934 -0.000137 -0.000137 -0.002523 +In 7.31875 4.38934 7.31875 -0.000137 -0.002523 -0.000137 +In 4.38934 7.31875 7.31875 -0.002523 -0.000137 -0.000137 +In 1.48453 1.48453 10.25154 -0.004465 -0.004465 0.007713 +In 1.48453 10.25154 1.48453 -0.004465 0.007713 -0.004465 +In 10.25154 1.48453 1.48453 0.007713 -0.004465 -0.004465 +In 1.48252 7.30849 4.37335 -0.001383 0.000751 -0.004858 +In 1.48252 4.37335 7.30849 -0.001383 -0.004858 0.000751 +In 7.30849 1.48252 4.37335 0.000751 -0.001383 -0.004858 +In 4.37335 1.48252 7.30849 -0.004858 -0.001383 0.000751 +In 7.30849 4.37335 1.48252 0.000751 -0.004858 -0.001383 +In 4.37335 7.30849 1.48252 -0.004858 0.000751 -0.001383 +In 10.25434 4.37429 4.37429 0.002978 -0.003053 -0.003053 +In 4.37429 10.25434 4.37429 -0.003053 0.002978 -0.003053 +In 4.37429 4.37429 10.25434 -0.003053 -0.003053 0.002978 +In 1.46389 1.46389 4.39008 -0.003499 -0.003499 0.003914 +In 1.46389 4.39008 1.46389 -0.003499 0.003914 -0.003499 +In 4.39008 1.46389 1.46389 0.003914 -0.003499 -0.003499 +In 4.38953 4.38953 4.38953 0.002639 0.002639 0.002639 +P 0.03623 0.03623 8.77951 0.000973 0.000973 0.001772 +P 0.03623 8.77951 0.03623 0.000973 0.001772 0.000973 +P 8.77951 0.03623 0.03623 0.001772 0.000973 0.000973 +P 0.03515 8.783 5.81942 0.001918 -0.002268 -0.002364 +P 0.03515 5.81942 8.783 0.001918 -0.002364 -0.002268 +P 8.783 0.03515 5.81942 -0.002268 0.001918 -0.002364 +P 8.783 5.81942 0.03515 -0.002268 -0.002364 0.001918 +P 5.81942 0.03515 8.783 -0.002364 0.001918 -0.002268 +P 5.81942 8.783 0.03515 -0.002364 -0.002268 0.001918 +P 8.77871 5.82008 5.82008 0.001343 -0.003592 -0.003592 +P 5.82008 8.77871 5.82008 -0.003592 0.001343 -0.003592 +P 5.82008 5.82008 8.77871 -0.003592 -0.003592 0.001343 +P 2.92742 8.78089 8.78089 8.5e-5 -0.000106 -0.000106 +P 8.78089 2.92742 8.78089 -0.000106 8.5e-5 -0.000106 +P 8.78089 8.78089 2.92742 -0.000106 -0.000106 8.5e-5 +P 2.92875 0.00203 0.00203 -0.0044 -0.000565 -0.000565 +P 0.00203 2.92875 0.00203 -0.000565 -0.0044 -0.000565 +P 0.00203 0.00203 2.92875 -0.000565 -0.000565 -0.0044 +P 2.92507 0.00248 5.853 0.007286 -2.0e-5 0.000317 +P 0.00248 2.92507 5.853 -2.0e-5 0.007286 0.000317 +P 2.92507 5.853 0.00248 0.007286 0.000317 -2.0e-5 +P 0.00248 5.853 2.92507 -2.0e-5 0.000317 0.007286 +P 5.853 2.92507 0.00248 0.000317 0.007286 -2.0e-5 +P 5.853 0.00248 2.92507 0.000317 -2.0e-5 0.007286 +P 2.92981 5.85215 5.85215 -0.004483 0.001033 0.001033 +P 5.85215 2.92981 5.85215 0.001033 -0.004483 0.001033 +P 5.85215 5.85215 2.92981 0.001033 0.001033 -0.004483 +P 2.93004 2.93004 8.78038 -0.004625 -0.004625 0.001962 +P 2.93004 8.78038 2.93004 -0.004625 0.001962 -0.004625 +P 8.78038 2.93004 2.93004 0.001962 -0.004625 -0.004625 +P 2.92662 2.92662 2.92662 0.001534 0.001534 0.001534 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026352 stress="-1.89819 0.00255 0.00255 0.00255 -1.89819 0.00255 0.00255 0.00255 -1.89819" pbc="T T T" +In 8.78171 8.78171 8.78171 0.002245 0.002245 0.002245 +In 10.33966 10.33966 10.33966 3.0e-6 3.0e-6 3.0e-6 +In 10.33873 7.22351 7.22351 -0.000202 0.001699 0.001699 +In 7.22351 10.33873 7.22351 0.001699 -0.000202 0.001699 +In 7.22351 7.22351 10.33873 0.001699 0.001699 -0.000202 +In 1.46513 10.24315 7.3192 0.001425 0.002601 -0.001782 +In 1.46513 7.3192 10.24315 0.001425 -0.001782 0.002601 +In 10.24315 1.46513 7.3192 0.002601 0.001425 -0.001782 +In 10.24315 7.3192 1.46513 0.002601 -0.001782 0.001425 +In 7.3192 1.46513 10.24315 -0.001782 0.001425 0.002601 +In 7.3192 10.24315 1.46513 -0.001782 0.002601 0.001425 +In 10.24331 10.24331 4.38901 0.001317 0.001317 -0.000774 +In 10.24331 4.38901 10.24331 0.001317 -0.000774 0.001317 +In 4.38901 10.24331 10.24331 -0.000774 0.001317 0.001317 +In 7.31879 7.31879 4.38913 -0.000729 -0.000729 -0.001131 +In 7.31879 4.38913 7.31879 -0.000729 -0.001131 -0.000729 +In 4.38913 7.31879 7.31879 -0.001131 -0.000729 -0.000729 +In 1.48423 1.48423 10.25203 -0.003839 -0.003839 0.005232 +In 1.48423 10.25203 1.48423 -0.003839 0.005232 -0.003839 +In 10.25203 1.48423 1.48423 0.005232 -0.003839 -0.003839 +In 1.48253 7.30864 4.373 -0.000346 0.000543 -0.002473 +In 1.48253 4.373 7.30864 -0.000346 -0.002473 0.000543 +In 7.30864 1.48253 4.373 0.000543 -0.000346 -0.002473 +In 4.373 1.48253 7.30864 -0.002473 -0.000346 0.000543 +In 7.30864 4.373 1.48253 0.000543 -0.002473 -0.000346 +In 4.373 7.30864 1.48253 -0.002473 0.000543 -0.000346 +In 10.25441 4.37404 4.37404 0.000255 -0.00302 -0.00302 +In 4.37404 10.25441 4.37404 -0.00302 0.000255 -0.00302 +In 4.37404 4.37404 10.25441 -0.00302 -0.00302 0.000255 +In 1.46366 1.46366 4.39031 -0.00127 -0.00127 0.002633 +In 1.46366 4.39031 1.46366 -0.00127 0.002633 -0.00127 +In 4.39031 1.46366 1.46366 0.002633 -0.00127 -0.00127 +In 4.38972 4.38972 4.38972 0.002255 0.002255 0.002255 +P 0.03636 0.03636 8.77954 -9.5e-5 -9.5e-5 0.001297 +P 0.03636 8.77954 0.03636 -9.5e-5 0.001297 -9.5e-5 +P 8.77954 0.03636 0.03636 0.001297 -9.5e-5 -9.5e-5 +P 0.03536 8.78305 5.81917 0.001044 -0.000821 -0.000501 +P 0.03536 5.81917 8.78305 0.001044 -0.000501 -0.000821 +P 8.78305 0.03536 5.81917 -0.000821 0.001044 -0.000501 +P 8.78305 5.81917 0.03536 -0.000821 -0.000501 0.001044 +P 5.81917 0.03536 8.78305 -0.000501 0.001044 -0.000821 +P 5.81917 8.78305 0.03536 -0.000501 -0.000821 0.001044 +P 8.77877 5.81976 5.81976 0.001506 -0.001015 -0.001015 +P 5.81976 8.77877 5.81976 -0.001015 0.001506 -0.001015 +P 5.81976 5.81976 8.77877 -0.001015 -0.001015 0.001506 +P 2.92737 8.78095 8.78095 -0.000249 0.000162 0.000162 +P 8.78095 2.92737 8.78095 0.000162 -0.000249 0.000162 +P 8.78095 8.78095 2.92737 0.000162 0.000162 -0.000249 +P 2.92847 0.00196 0.00196 -0.00139 0.000739 0.000739 +P 0.00196 2.92847 0.00196 0.000739 -0.00139 0.000739 +P 0.00196 0.00196 2.92847 0.000739 0.000739 -0.00139 +P 2.92552 0.00243 5.85301 0.00261 0.000548 -0.000301 +P 0.00243 2.92552 5.85301 0.000548 0.00261 -0.000301 +P 2.92552 5.85301 0.00243 0.00261 -0.000301 0.000548 +P 0.00243 5.85301 2.92552 0.000548 -0.000301 0.00261 +P 5.85301 2.92552 0.00243 -0.000301 0.00261 0.000548 +P 5.85301 0.00243 2.92552 -0.000301 0.000548 0.00261 +P 2.92942 5.85224 5.85224 -0.002595 0.000258 0.000258 +P 5.85224 2.92942 5.85224 0.000258 -0.002595 0.000258 +P 5.85224 5.85224 2.92942 0.000258 0.000258 -0.002595 +P 2.92953 2.92953 8.78069 -0.002595 -0.002595 0.002112 +P 2.92953 8.78069 2.92953 -0.002595 0.002112 -0.002595 +P 8.78069 2.92953 2.92953 0.002112 -0.002595 -0.002595 +P 2.92669 2.92669 2.92669 0.000488 0.000488 0.000488 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030126 stress="-1.89716 -0.00208 -0.00208 -0.00208 -1.89716 -0.00208 -0.00208 -0.00208 -1.89716" pbc="T T T" +In 8.78211 8.78211 8.78211 -9.2e-5 -9.2e-5 -9.2e-5 +In 10.33982 10.33982 10.33982 0.000604 0.000604 0.000604 +In 10.33895 7.2236 7.2236 -0.002017 0.000155 0.000155 +In 7.2236 10.33895 7.2236 0.000155 -0.002017 0.000155 +In 7.2236 7.2236 10.33895 0.000155 0.000155 -0.002017 +In 1.46533 10.2434 7.31921 0.000792 0.000843 -0.002791 +In 1.46533 7.31921 10.2434 0.000792 -0.002791 0.000843 +In 10.2434 1.46533 7.31921 0.000843 0.000792 -0.002791 +In 10.2434 7.31921 1.46533 0.000843 -0.002791 0.000792 +In 7.31921 1.46533 10.2434 -0.002791 0.000792 0.000843 +In 7.31921 10.2434 1.46533 -0.002791 0.000843 0.000792 +In 10.24344 10.24344 4.38873 -1.6e-5 -1.6e-5 0.00134 +In 10.24344 4.38873 10.24344 -1.6e-5 0.00134 -1.6e-5 +In 4.38873 10.24344 10.24344 0.00134 -1.6e-5 -1.6e-5 +In 7.31883 7.31883 4.3889 -0.001397 -0.001397 0.000326 +In 7.31883 4.3889 7.31883 -0.001397 0.000326 -0.001397 +In 4.3889 7.31883 7.31883 0.000326 -0.001397 -0.001397 +In 1.48391 1.48391 10.25256 -0.003207 -0.003207 0.002585 +In 1.48391 10.25256 1.48391 -0.003207 0.002585 -0.003207 +In 10.25256 1.48391 1.48391 0.002585 -0.003207 -0.003207 +In 1.48255 7.30881 4.37261 0.000794 0.000325 0.000114 +In 1.48255 4.37261 7.30881 0.000794 0.000114 0.000325 +In 7.30881 1.48255 4.37261 0.000325 0.000794 0.000114 +In 4.37261 1.48255 7.30881 0.000114 0.000794 0.000325 +In 7.30881 4.37261 1.48255 0.000325 0.000114 0.000794 +In 4.37261 7.30881 1.48255 0.000114 0.000325 0.000794 +In 10.25449 4.37376 4.37376 -0.002703 -0.003007 -0.003007 +In 4.37376 10.25449 4.37376 -0.003007 -0.002703 -0.003007 +In 4.37376 4.37376 10.25449 -0.003007 -0.003007 -0.002703 +In 1.46342 1.46342 4.39055 0.001163 0.001163 0.001249 +In 1.46342 4.39055 1.46342 0.001163 0.001249 0.001163 +In 4.39055 1.46342 1.46342 0.001249 0.001163 0.001163 +In 4.38994 4.38994 4.38994 0.00185 0.00185 0.00185 +P 0.03651 0.03651 8.77958 -0.001265 -0.001265 0.000747 +P 0.03651 8.77958 0.03651 -0.001265 0.000747 -0.001265 +P 8.77958 0.03651 0.03651 0.000747 -0.001265 -0.001265 +P 0.0356 8.78311 5.81889 7.3e-5 0.000781 0.001535 +P 0.0356 5.81889 8.78311 7.3e-5 0.001535 0.000781 +P 8.78311 0.0356 5.81889 0.000781 7.3e-5 0.001535 +P 8.78311 5.81889 0.0356 0.000781 0.001535 7.3e-5 +P 5.81889 0.0356 8.78311 0.001535 7.3e-5 0.000781 +P 5.81889 8.78311 0.0356 0.001535 0.000781 7.3e-5 +P 8.77883 5.8194 5.8194 0.001637 0.001828 0.001828 +P 5.8194 8.77883 5.8194 0.001828 0.001637 0.001828 +P 5.8194 5.8194 8.77883 0.001828 0.001828 0.001637 +P 2.92731 8.78101 8.78101 -0.000609 0.000452 0.000452 +P 8.78101 2.92731 8.78101 0.000452 -0.000609 0.000452 +P 8.78101 8.78101 2.92731 0.000452 0.000452 -0.000609 +P 2.92816 0.00188 0.00188 0.001916 0.002173 0.002173 +P 0.00188 2.92816 0.00188 0.002173 0.001916 0.002173 +P 0.00188 0.00188 2.92816 0.002173 0.002173 0.001916 +P 2.92601 0.00237 5.85302 -0.002551 0.001178 -0.000974 +P 0.00237 2.92601 5.85302 0.001178 -0.002551 -0.000974 +P 2.92601 5.85302 0.00237 -0.002551 -0.000974 0.001178 +P 0.00237 5.85302 2.92601 0.001178 -0.000974 -0.002551 +P 5.85302 2.92601 0.00237 -0.000974 -0.002551 0.001178 +P 5.85302 0.00237 2.92601 -0.000974 0.001178 -0.002551 +P 2.92899 5.85235 5.85235 -0.000493 -0.000609 -0.000609 +P 5.85235 2.92899 5.85235 -0.000609 -0.000493 -0.000609 +P 5.85235 5.85235 2.92899 -0.000609 -0.000609 -0.000493 +P 2.92897 2.92897 8.78103 -0.000366 -0.000366 0.002259 +P 2.92897 8.78103 2.92897 -0.000366 0.002259 -0.000366 +P 8.78103 2.92897 2.92897 0.002259 -0.000366 -0.000366 +P 2.92677 2.92677 2.92677 -0.000647 -0.000647 -0.000647 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz new file mode 100644 index 0000000000..c7955dd2b0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz @@ -0,0 +1,4752 @@ +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.56456149 stress="-14.31242 -2.45537 -2.45537 -2.45537 -14.31242 -2.45537 -2.45537 -2.45537 -14.31242" pbc="T T T" +In 11.58307 11.58307 8.78506 -0.031606 -0.031606 0.022197 +In 11.58307 8.78506 11.58307 -0.031606 0.022197 -0.031606 +In 8.78506 11.58307 11.58307 0.022197 -0.031606 -0.031606 +In 0.03799 8.81161 5.86818 -0.022552 0.029325 -0.018102 +In 0.03799 5.86818 8.81161 -0.022552 -0.018102 0.029325 +In 8.81161 0.03799 5.86818 0.029325 -0.022552 -0.018102 +In 8.81161 5.86818 0.03799 0.029325 -0.018102 -0.022552 +In 5.86818 0.03799 8.81161 -0.018102 -0.022552 0.029325 +In 5.86818 8.81161 0.03799 -0.018102 0.029325 -0.022552 +In 8.81031 5.90119 5.90119 -0.011801 -0.021572 -0.021572 +In 5.90119 8.81031 5.90119 -0.021572 -0.011801 -0.021572 +In 5.90119 5.90119 8.81031 -0.021572 -0.021572 -0.011801 +In 2.93546 8.78041 8.78041 0.03763 0.048468 0.048468 +In 8.78041 2.93546 8.78041 0.048468 0.03763 0.048468 +In 8.78041 8.78041 2.93546 0.048468 0.048468 0.03763 +In 2.89511 11.69631 11.69631 0.119972 0.064869 0.064869 +In 11.69631 2.89511 11.69631 0.064869 0.119972 0.064869 +In 11.69631 11.69631 2.89511 0.064869 0.064869 0.119972 +In 2.93585 0.01381 5.85551 -0.022803 -0.078865 -0.084912 +In 0.01381 2.93585 5.85551 -0.078865 -0.022803 -0.084912 +In 2.93585 5.85551 0.01381 -0.022803 -0.084912 -0.078865 +In 0.01381 5.85551 2.93585 -0.078865 -0.084912 -0.022803 +In 5.85551 2.93585 0.01381 -0.084912 -0.022803 -0.078865 +In 5.85551 0.01381 2.93585 -0.084912 -0.078865 -0.022803 +In 2.92808 5.85588 5.85588 0.147016 0.118404 0.118404 +In 5.85588 2.92808 5.85588 0.118404 0.147016 0.118404 +In 5.85588 5.85588 2.92808 0.118404 0.118404 0.147016 +In 2.88392 2.88392 8.78428 0.175167 0.175167 0.139097 +In 2.88392 8.78428 2.88392 0.175167 0.139097 0.175167 +In 8.78428 2.88392 2.88392 0.139097 0.175167 0.175167 +In 2.92218 2.92218 2.92218 0.107921 0.107921 0.107921 +P 8.36413 8.36413 8.36413 0.064705 0.064705 0.064705 +P 9.94735 9.94735 9.94735 0.070555 0.070555 0.070555 +P 10.25963 7.39997 7.39997 -0.123737 -0.011307 -0.011307 +P 7.39997 10.25963 7.39997 -0.011307 -0.123737 -0.011307 +P 7.39997 7.39997 10.25963 -0.011307 -0.011307 -0.123737 +P 1.48277 10.26399 7.32967 0.011677 0.000248 0.014284 +P 1.48277 7.32967 10.26399 0.011677 0.014284 0.000248 +P 10.26399 1.48277 7.32967 0.000248 0.011677 0.014284 +P 10.26399 7.32967 1.48277 0.000248 0.014284 0.011677 +P 7.32967 1.48277 10.26399 0.014284 0.011677 0.000248 +P 7.32967 10.26399 1.48277 0.014284 0.000248 0.011677 +P 10.25097 10.25097 4.40496 -0.00862 -0.00862 -0.043532 +P 10.25097 4.40496 10.25097 -0.00862 -0.043532 -0.00862 +P 4.40496 10.25097 10.25097 -0.043532 -0.00862 -0.00862 +P 7.33602 7.33602 4.41856 -0.110071 -0.110071 -0.071495 +P 7.33602 4.41856 7.33602 -0.110071 -0.071495 -0.110071 +P 4.41856 7.33602 7.33602 -0.071495 -0.110071 -0.110071 +P 1.38933 1.38933 10.21477 0.034011 0.034011 0.009377 +P 1.38933 10.21477 1.38933 0.034011 0.009377 0.034011 +P 10.21477 1.38933 1.38933 0.009377 0.034011 0.034011 +P 1.45902 7.31561 4.39303 0.067028 0.063827 0.067782 +P 1.45902 4.39303 7.31561 0.067028 0.067782 0.063827 +P 7.31561 1.45902 4.39303 0.063827 0.067028 0.067782 +P 4.39303 1.45902 7.31561 0.067782 0.067028 0.063827 +P 7.31561 4.39303 1.45902 0.063827 0.067782 0.067028 +P 4.39303 7.31561 1.45902 0.067782 0.063827 0.067028 +P 10.24552 4.41107 4.41107 -0.112247 -0.219238 -0.219238 +P 4.41107 10.24552 4.41107 -0.219238 -0.112247 -0.219238 +P 4.41107 4.41107 10.24552 -0.219238 -0.219238 -0.112247 +P 1.46794 1.46794 4.38957 -0.128996 -0.128996 -0.116801 +P 1.46794 4.38957 1.46794 -0.128996 -0.116801 -0.128996 +P 4.38957 1.46794 1.46794 -0.116801 -0.128996 -0.128996 +P 4.40187 4.40187 4.40187 -0.111746 -0.111746 -0.111746 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61928767 stress="-13.89985 -0.93829 -0.93829 -0.93829 -13.89985 -0.93829 -0.93829 -0.93829 -13.89985" pbc="T T T" +In 11.6017 11.6017 8.80227 -0.000575 -0.000575 -0.002217 +In 11.6017 8.80227 11.6017 -0.000575 -0.002217 -0.000575 +In 8.80227 11.6017 11.6017 -0.002217 -0.000575 -0.000575 +In 0.025 8.81116 5.8761 -0.009454 -0.011854 -0.004886 +In 0.025 5.8761 8.81116 -0.009454 -0.004886 -0.011854 +In 8.81116 0.025 5.8761 -0.011854 -0.009454 -0.004886 +In 8.81116 5.8761 0.025 -0.011854 -0.004886 -0.009454 +In 5.8761 0.025 8.81116 -0.004886 -0.009454 -0.011854 +In 5.8761 8.81116 0.025 -0.004886 -0.011854 -0.009454 +In 8.80044 5.87303 5.87303 -0.004619 -0.006411 -0.006411 +In 5.87303 8.80044 5.87303 -0.006411 -0.004619 -0.006411 +In 5.87303 5.87303 8.80044 -0.006411 -0.006411 -0.004619 +In 2.93772 8.78769 8.78769 0.007678 -0.007209 -0.007209 +In 8.78769 2.93772 8.78769 -0.007209 0.007678 -0.007209 +In 8.78769 8.78769 2.93772 -0.007209 -0.007209 0.007678 +In 2.89828 11.70118 11.70118 0.016074 -0.008067 -0.008067 +In 11.70118 2.89828 11.70118 -0.008067 0.016074 -0.008067 +In 11.70118 11.70118 2.89828 -0.008067 -0.008067 0.016074 +In 2.92914 0.01283 5.84598 0.003363 -0.022398 0.008338 +In 0.01283 2.92914 5.84598 -0.022398 0.003363 0.008338 +In 2.92914 5.84598 0.01283 0.003363 0.008338 -0.022398 +In 0.01283 5.84598 2.92914 -0.022398 0.008338 0.003363 +In 5.84598 2.92914 0.01283 0.008338 0.003363 -0.022398 +In 5.84598 0.01283 2.92914 0.008338 -0.022398 0.003363 +In 2.94755 5.86796 5.86796 -0.007529 -0.011846 -0.011846 +In 5.86796 2.94755 5.86796 -0.011846 -0.007529 -0.011846 +In 5.86796 5.86796 2.94755 -0.011846 -0.011846 -0.007529 +In 2.90117 2.90117 8.77966 -0.003527 -0.003527 0.007618 +In 2.90117 8.77966 2.90117 -0.003527 0.007618 -0.003527 +In 8.77966 2.90117 2.90117 0.007618 -0.003527 -0.003527 +In 2.92858 2.92858 2.92858 -0.003626 -0.003626 -0.003626 +P 8.40181 8.40181 8.40181 0.088259 0.088259 0.088259 +P 9.98633 9.98633 9.98633 -0.021417 -0.021417 -0.021417 +P 10.21107 7.38571 7.38571 0.011007 -0.000976 -0.000976 +P 7.38571 10.21107 7.38571 -0.000976 0.011007 -0.000976 +P 7.38571 7.38571 10.21107 -0.000976 -0.000976 0.011007 +P 1.47924 10.26437 7.33403 0.010376 0.003875 8.0e-6 +P 1.47924 7.33403 10.26437 0.010376 8.0e-6 0.003875 +P 10.26437 1.47924 7.33403 0.003875 0.010376 8.0e-6 +P 10.26437 7.33403 1.47924 0.003875 8.0e-6 0.010376 +P 7.33403 1.47924 10.26437 8.0e-6 0.010376 0.003875 +P 7.33403 10.26437 1.47924 8.0e-6 0.003875 0.010376 +P 10.2529 10.2529 4.40269 -0.000961 -0.000961 -0.009309 +P 10.2529 4.40269 10.2529 -0.000961 -0.009309 -0.000961 +P 4.40269 10.2529 10.2529 -0.009309 -0.000961 -0.000961 +P 7.33029 7.33029 4.41267 0.007393 0.007393 -0.022052 +P 7.33029 4.41267 7.33029 0.007393 -0.022052 0.007393 +P 4.41267 7.33029 7.33029 -0.022052 0.007393 0.007393 +P 1.40818 1.40818 10.2181 0.017374 0.017374 -0.004744 +P 1.40818 10.2181 1.40818 0.017374 -0.004744 0.017374 +P 10.2181 1.40818 1.40818 -0.004744 0.017374 0.017374 +P 1.46171 7.31289 4.40625 -0.010086 0.019964 -0.014342 +P 1.46171 4.40625 7.31289 -0.010086 -0.014342 0.019964 +P 7.31289 1.46171 4.40625 0.019964 -0.010086 -0.014342 +P 4.40625 1.46171 7.31289 -0.014342 -0.010086 0.019964 +P 7.31289 4.40625 1.46171 0.019964 -0.014342 -0.010086 +P 4.40625 7.31289 1.46171 -0.014342 0.019964 -0.010086 +P 10.24159 4.38305 4.38305 -0.014504 0.003736 0.003736 +P 4.38305 10.24159 4.38305 0.003736 -0.014504 0.003736 +P 4.38305 4.38305 10.24159 0.003736 0.003736 -0.014504 +P 1.45629 1.45629 4.37459 0.013728 0.013728 -0.00093 +P 1.45629 4.37459 1.45629 0.013728 -0.00093 0.013728 +P 4.37459 1.45629 1.45629 -0.00093 0.013728 0.013728 +P 4.39402 4.39402 4.39402 0.009183 0.009183 0.009183 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61788836 stress="-13.67758 -1.07766 -1.07766 -1.07766 -13.67758 -1.07766 -1.07766 -1.07766 -13.67758" pbc="T T T" +In 11.60689 11.60689 8.80417 0.011221 0.011221 0.00034 +In 11.60689 8.80417 11.60689 0.011221 0.00034 0.011221 +In 8.80417 11.60689 11.60689 0.00034 0.011221 0.011221 +In 0.01981 8.80908 5.87977 0.001979 -0.007983 -0.008523 +In 0.01981 5.87977 8.80908 0.001979 -0.008523 -0.007983 +In 8.80908 0.01981 5.87977 -0.007983 0.001979 -0.008523 +In 8.80908 5.87977 0.01981 -0.007983 -0.008523 0.001979 +In 5.87977 0.01981 8.80908 -0.008523 0.001979 -0.007983 +In 5.87977 8.80908 0.01981 -0.008523 -0.007983 0.001979 +In 8.79823 5.86589 5.86589 -0.011499 0.005341 0.005341 +In 5.86589 8.79823 5.86589 0.005341 -0.011499 0.005341 +In 5.86589 5.86589 8.79823 0.005341 0.005341 -0.011499 +In 2.93566 8.78923 8.78923 0.00497 -0.000941 -0.000941 +In 8.78923 2.93566 8.78923 -0.000941 0.00497 -0.000941 +In 8.78923 8.78923 2.93566 -0.000941 -0.000941 0.00497 +In 2.90241 11.70047 11.70047 -0.002663 0.002416 0.002416 +In 11.70047 2.90241 11.70047 0.002416 -0.002663 0.002416 +In 11.70047 11.70047 2.90241 0.002416 0.002416 -0.002663 +In 2.92699 0.01174 5.84769 0.013891 -0.017582 -0.003348 +In 0.01174 2.92699 5.84769 -0.017582 0.013891 -0.003348 +In 2.92699 5.84769 0.01174 0.013891 -0.003348 -0.017582 +In 0.01174 5.84769 2.92699 -0.017582 -0.003348 0.013891 +In 5.84769 2.92699 0.01174 -0.003348 0.013891 -0.017582 +In 5.84769 0.01174 2.92699 -0.003348 -0.017582 0.013891 +In 2.94534 5.86592 5.86592 -0.020161 0.001386 0.001386 +In 5.86592 2.94534 5.86592 0.001386 -0.020161 0.001386 +In 5.86592 5.86592 2.94534 0.001386 0.001386 -0.020161 +In 2.90334 2.90334 8.77374 -0.008271 -0.008271 -0.000283 +In 2.90334 8.77374 2.90334 -0.008271 -0.000283 -0.008271 +In 8.77374 2.90334 2.90334 -0.000283 -0.008271 -0.008271 +In 2.92839 2.92839 2.92839 0.011765 0.011765 0.011765 +P 8.42078 8.42078 8.42078 0.172873 0.172873 0.172873 +P 9.99657 9.99657 9.99657 -0.054405 -0.054405 -0.054405 +P 10.20507 7.38222 7.38222 0.00205 -0.023252 -0.023252 +P 7.38222 10.20507 7.38222 -0.023252 0.00205 -0.023252 +P 7.38222 7.38222 10.20507 -0.023252 -0.023252 0.00205 +P 1.47684 10.26492 7.33462 0.008174 -0.013988 0.001611 +P 1.47684 7.33462 10.26492 0.008174 0.001611 -0.013988 +P 10.26492 1.47684 7.33462 -0.013988 0.008174 0.001611 +P 10.26492 7.33462 1.47684 -0.013988 0.001611 0.008174 +P 7.33462 1.47684 10.26492 0.001611 0.008174 -0.013988 +P 7.33462 10.26492 1.47684 0.001611 -0.013988 0.008174 +P 10.25242 10.25242 4.4058 -0.005678 -0.005678 -0.023631 +P 10.25242 4.4058 10.25242 -0.005678 -0.023631 -0.005678 +P 4.4058 10.25242 10.25242 -0.023631 -0.005678 -0.005678 +P 7.33108 7.33108 4.40612 -0.009217 -0.009217 0.010106 +P 7.33108 4.40612 7.33108 -0.009217 0.010106 -0.009217 +P 4.40612 7.33108 7.33108 0.010106 -0.009217 -0.009217 +P 1.41444 1.41444 10.2175 -0.005424 -0.005424 0.018353 +P 1.41444 10.2175 1.41444 -0.005424 0.018353 -0.005424 +P 10.2175 1.41444 1.41444 0.018353 -0.005424 -0.005424 +P 1.45711 7.31291 4.40902 0.006517 0.01859 -0.030307 +P 1.45711 4.40902 7.31291 0.006517 -0.030307 0.01859 +P 7.31291 1.45711 4.40902 0.01859 0.006517 -0.030307 +P 4.40902 1.45711 7.31291 -0.030307 0.006517 0.01859 +P 7.31291 4.40902 1.45711 0.01859 -0.030307 0.006517 +P 4.40902 7.31291 1.45711 -0.030307 0.01859 0.006517 +P 10.24267 4.37946 4.37946 -0.011897 0.014274 0.014274 +P 4.37946 10.24267 4.37946 0.014274 -0.011897 0.014274 +P 4.37946 4.37946 10.24267 0.014274 0.014274 -0.011897 +P 1.45812 1.45812 4.375 0.000712 0.000712 0.011309 +P 1.45812 4.375 1.45812 0.000712 0.011309 0.000712 +P 4.375 1.45812 1.45812 0.011309 0.000712 0.000712 +P 4.39565 4.39565 4.39565 -0.010419 -0.010419 -0.010419 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62088727 stress="-13.18391 -1.27193 -1.27193 -1.27193 -13.18391 -1.27193 -1.27193 -1.27193 -13.18391" pbc="T T T" +In 11.61725 11.61725 8.80797 0.030216 0.030216 0.014005 +In 11.61725 8.80797 11.61725 0.030216 0.014005 0.030216 +In 8.80797 11.61725 11.61725 0.014005 0.030216 0.030216 +In 0.00943 8.80492 5.88712 0.018568 0.00421 -0.019586 +In 0.00943 5.88712 8.80492 0.018568 -0.019586 0.00421 +In 8.80492 0.00943 5.88712 0.00421 0.018568 -0.019586 +In 8.80492 5.88712 0.00943 0.00421 -0.019586 0.018568 +In 5.88712 0.00943 8.80492 -0.019586 0.018568 0.00421 +In 5.88712 8.80492 0.00943 -0.019586 0.00421 0.018568 +In 8.79382 5.8516 5.8516 -0.016585 0.025781 0.025781 +In 5.8516 8.79382 5.8516 0.025781 -0.016585 0.025781 +In 5.8516 5.8516 8.79382 0.025781 0.025781 -0.016585 +In 2.93152 8.79231 8.79231 0.000227 0.011906 0.011906 +In 8.79231 2.93152 8.79231 0.011906 0.000227 0.011906 +In 8.79231 8.79231 2.93152 0.011906 0.011906 0.000227 +In 2.91066 11.69905 11.69905 -0.040842 0.023663 0.023663 +In 11.69905 2.91066 11.69905 0.023663 -0.040842 0.023663 +In 11.69905 11.69905 2.91066 0.023663 0.023663 -0.040842 +In 2.92269 0.00955 5.85109 0.036647 -0.009494 -0.028373 +In 0.00955 2.92269 5.85109 -0.009494 0.036647 -0.028373 +In 2.92269 5.85109 0.00955 0.036647 -0.028373 -0.009494 +In 0.00955 5.85109 2.92269 -0.009494 -0.028373 0.036647 +In 5.85109 2.92269 0.00955 -0.028373 0.036647 -0.009494 +In 5.85109 0.00955 2.92269 -0.028373 -0.009494 0.036647 +In 2.94091 5.86184 5.86184 -0.045055 0.02792 0.02792 +In 5.86184 2.94091 5.86184 0.02792 -0.045055 0.02792 +In 5.86184 5.86184 2.94091 0.02792 0.02792 -0.045055 +In 2.90767 2.90767 8.76191 -0.01819 -0.01819 -0.01058 +In 2.90767 8.76191 2.90767 -0.01819 -0.01058 -0.01819 +In 8.76191 2.90767 2.90767 -0.01058 -0.01819 -0.01819 +In 2.92799 2.92799 2.92799 0.042 0.042 0.042 +P 8.45873 8.45873 8.45873 0.388099 0.388099 0.388099 +P 10.01707 10.01707 10.01707 -0.096739 -0.096739 -0.096739 +P 10.19306 7.37525 7.37525 -0.029084 -0.089971 -0.089971 +P 7.37525 10.19306 7.37525 -0.089971 -0.029084 -0.089971 +P 7.37525 7.37525 10.19306 -0.089971 -0.089971 -0.029084 +P 1.47205 10.26602 7.33582 0.003192 -0.051502 0.005593 +P 1.47205 7.33582 10.26602 0.003192 0.005593 -0.051502 +P 10.26602 1.47205 7.33582 -0.051502 0.003192 0.005593 +P 10.26602 7.33582 1.47205 -0.051502 0.005593 0.003192 +P 7.33582 1.47205 10.26602 0.005593 0.003192 -0.051502 +P 7.33582 10.26602 1.47205 0.005593 -0.051502 0.003192 +P 10.25147 10.25147 4.412 -0.015031 -0.015031 -0.052346 +P 10.25147 4.412 10.25147 -0.015031 -0.052346 -0.015031 +P 4.412 10.25147 10.25147 -0.052346 -0.015031 -0.015031 +P 7.33266 7.33266 4.39302 -0.043167 -0.043167 0.072359 +P 7.33266 4.39302 7.33266 -0.043167 0.072359 -0.043167 +P 4.39302 7.33266 7.33266 0.072359 -0.043167 -0.043167 +P 1.42697 1.42697 10.21631 -0.049184 -0.049184 0.062031 +P 1.42697 10.21631 1.42697 -0.049184 0.062031 -0.049184 +P 10.21631 1.42697 1.42697 0.062031 -0.049184 -0.049184 +P 1.44789 7.31295 4.41456 0.038804 0.015503 -0.060289 +P 1.44789 4.41456 7.31295 0.038804 -0.060289 0.015503 +P 7.31295 1.44789 4.41456 0.015503 0.038804 -0.060289 +P 4.41456 1.44789 7.31295 -0.060289 0.038804 0.015503 +P 7.31295 4.41456 1.44789 0.015503 -0.060289 0.038804 +P 4.41456 7.31295 1.44789 -0.060289 0.015503 0.038804 +P 10.24481 4.37229 4.37229 -0.008403 0.034406 0.034406 +P 4.37229 10.24481 4.37229 0.034406 -0.008403 0.034406 +P 4.37229 4.37229 10.24481 0.034406 0.034406 -0.008403 +P 1.46178 1.46178 4.37583 -0.025346 -0.025346 0.037241 +P 1.46178 4.37583 1.46178 -0.025346 0.037241 -0.025346 +P 4.37583 1.46178 1.46178 0.037241 -0.025346 -0.025346 +P 4.39892 4.39892 4.39892 -0.04888 -0.04888 -0.04888 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.71238791 stress="-12.16673 -1.30001 -1.30001 -1.30001 -12.16673 -1.30001 -1.30001 -1.30001 -12.16673" pbc="T T T" +In 11.63798 11.63798 8.81557 0.056683 0.056683 0.065162 +In 11.63798 8.81557 11.63798 0.056683 0.065162 0.056683 +In 8.81557 11.63798 11.63798 0.065162 0.056683 0.056683 +In -0.01132 8.79662 5.90182 0.037928 0.038274 -0.039741 +In -0.01132 5.90182 8.79662 0.037928 -0.039741 0.038274 +In 8.79662 -0.01132 5.90182 0.038274 0.037928 -0.039741 +In 8.79662 5.90182 -0.01132 0.038274 -0.039741 0.037928 +In 5.90182 -0.01132 8.79662 -0.039741 0.037928 0.038274 +In 5.90182 8.79662 -0.01132 -0.039741 0.038274 0.037928 +In 8.78499 5.82303 5.82303 -0.020323 0.073653 0.073653 +In 5.82303 8.78499 5.82303 0.073653 -0.020323 0.073653 +In 5.82303 5.82303 8.78499 0.073653 0.073653 -0.020323 +In 2.92325 8.79848 8.79848 -0.007419 0.036968 0.036968 +In 8.79848 2.92325 8.79848 0.036968 -0.007419 0.036968 +In 8.79848 8.79848 2.92325 0.036968 0.036968 -0.007419 +In 2.92717 11.69621 11.69621 -0.114769 0.065337 0.065337 +In 11.69621 2.92717 11.69621 0.065337 -0.114769 0.065337 +In 11.69621 11.69621 2.92717 0.065337 0.065337 -0.114769 +In 2.91408 0.00519 5.8579 0.085252 0.002252 -0.081642 +In 0.00519 2.91408 5.8579 0.002252 0.085252 -0.081642 +In 2.91408 5.8579 0.00519 0.085252 -0.081642 0.002252 +In 0.00519 5.8579 2.91408 0.002252 -0.081642 0.085252 +In 5.8579 2.91408 0.00519 -0.081642 0.085252 0.002252 +In 5.8579 0.00519 2.91408 -0.081642 0.002252 0.085252 +In 2.93206 5.8537 5.8537 -0.092296 0.082803 0.082803 +In 5.8537 2.93206 5.8537 0.082803 -0.092296 0.082803 +In 5.8537 5.8537 2.93206 0.082803 0.082803 -0.092296 +In 2.91633 2.91633 8.73826 -0.037745 -0.037745 -0.015809 +In 2.91633 8.73826 2.91633 -0.037745 -0.015809 -0.037745 +In 8.73826 2.91633 2.91633 -0.015809 -0.037745 -0.037745 +In 2.92721 2.92721 2.92721 0.100338 0.100338 0.100338 +P 8.53464 8.53464 8.53464 0.784875 0.784875 0.784875 +P 10.05805 10.05805 10.05805 -0.094751 -0.094751 -0.094751 +P 10.16905 7.36131 7.36131 -0.109723 -0.244051 -0.244051 +P 7.36131 10.16905 7.36131 -0.244051 -0.109723 -0.244051 +P 7.36131 7.36131 10.16905 -0.244051 -0.244051 -0.109723 +P 1.46248 10.26822 7.3382 -0.00659 -0.127814 0.013972 +P 1.46248 7.3382 10.26822 -0.00659 0.013972 -0.127814 +P 10.26822 1.46248 7.3382 -0.127814 -0.00659 0.013972 +P 10.26822 7.3382 1.46248 -0.127814 0.013972 -0.00659 +P 7.3382 1.46248 10.26822 0.013972 -0.00659 -0.127814 +P 7.3382 10.26822 1.46248 0.013972 -0.127814 -0.00659 +P 10.24957 10.24957 4.42441 -0.032823 -0.032823 -0.111918 +P 10.24957 4.42441 10.24957 -0.032823 -0.111918 -0.032823 +P 4.42441 10.24957 10.24957 -0.111918 -0.032823 -0.032823 +P 7.33582 7.33582 4.36681 -0.113322 -0.113322 0.189136 +P 7.33582 4.36681 7.33582 -0.113322 0.189136 -0.113322 +P 4.36681 7.33582 7.33582 0.189136 -0.113322 -0.113322 +P 1.45202 1.45202 10.21392 -0.132054 -0.132054 0.141476 +P 1.45202 10.21392 1.45202 -0.132054 0.141476 -0.132054 +P 10.21392 1.45202 1.45202 0.141476 -0.132054 -0.132054 +P 1.42947 7.31303 4.42565 0.100928 0.00496 -0.116706 +P 1.42947 4.42565 7.31303 0.100928 -0.116706 0.00496 +P 7.31303 1.42947 4.42565 0.00496 0.100928 -0.116706 +P 4.42565 1.42947 7.31303 -0.116706 0.100928 0.00496 +P 7.31303 4.42565 1.42947 0.00496 -0.116706 0.100928 +P 4.42565 7.31303 1.42947 -0.116706 0.00496 0.100928 +P 10.2491 4.35793 4.35793 -0.002585 0.070238 0.070238 +P 4.35793 10.2491 4.35793 0.070238 -0.002585 0.070238 +P 4.35793 4.35793 10.2491 0.070238 0.070238 -0.002585 +P 1.46911 1.46911 4.37748 -0.076851 -0.076851 0.092879 +P 1.46911 4.37748 1.46911 -0.076851 0.092879 -0.076851 +P 4.37748 1.46911 1.46911 0.092879 -0.076851 -0.076851 +P 4.40545 4.40545 4.40545 -0.124096 -0.124096 -0.124096 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.76894984 stress="-11.53382 -0.59446 -0.59446 -0.59446 -11.53382 -0.59446 -0.59446 -0.59446 -11.53382" pbc="T T T" +In 11.67945 11.67945 8.83076 0.121183 0.121183 0.167191 +In 11.67945 8.83076 11.67945 0.121183 0.167191 0.121183 +In 8.83076 11.67945 11.67945 0.167191 0.121183 0.121183 +In -0.05284 8.78 5.93122 0.133903 0.093081 -0.017057 +In -0.05284 5.93122 8.78 0.133903 -0.017057 0.093081 +In 8.78 -0.05284 5.93122 0.093081 0.133903 -0.017057 +In 8.78 5.93122 -0.05284 0.093081 -0.017057 0.133903 +In 5.93122 -0.05284 8.78 -0.017057 0.133903 0.093081 +In 5.93122 8.78 -0.05284 -0.017057 0.093081 0.133903 +In 8.76733 5.76588 5.76588 -0.145502 0.232587 0.232587 +In 5.76588 8.76733 5.76588 0.232587 -0.145502 0.232587 +In 5.76588 5.76588 8.76733 0.232587 0.232587 -0.145502 +In 2.90672 8.81081 8.81081 -0.029204 0.081043 0.081043 +In 8.81081 2.90672 8.81081 0.081043 -0.029204 0.081043 +In 8.81081 8.81081 2.90672 0.081043 0.081043 -0.029204 +In 2.96018 11.69054 11.69054 -0.244866 0.140155 0.140155 +In 11.69054 2.96018 11.69054 0.140155 -0.244866 0.140155 +In 11.69054 11.69054 2.96018 0.140155 0.140155 -0.244866 +In 2.89687 -0.00355 5.87152 0.162033 0.02734 -0.17103 +In -0.00355 2.89687 5.87152 0.02734 0.162033 -0.17103 +In 2.89687 5.87152 -0.00355 0.162033 -0.17103 0.02734 +In -0.00355 5.87152 2.89687 0.02734 -0.17103 0.162033 +In 5.87152 2.89687 -0.00355 -0.17103 0.162033 0.02734 +In 5.87152 -0.00355 2.89687 -0.17103 0.02734 0.162033 +In 2.91436 5.8374 5.8374 -0.183034 0.208737 0.208737 +In 5.8374 2.91436 5.8374 0.208737 -0.183034 0.208737 +In 5.8374 5.8374 2.91436 0.208737 0.208737 -0.183034 +In 2.93366 2.93366 8.69094 -0.082223 -0.082223 -0.036333 +In 2.93366 8.69094 2.93366 -0.082223 -0.036333 -0.082223 +In 8.69094 2.93366 2.93366 -0.036333 -0.082223 -0.082223 +In 2.92564 2.92564 2.92564 0.210773 0.210773 0.210773 +P 8.68644 8.68644 8.68644 0.240713 0.240713 0.240713 +P 10.14003 10.14003 10.14003 0.064954 0.064954 0.064954 +P 10.12102 7.33342 7.33342 -0.268255 -0.100041 -0.100041 +P 7.33342 10.12102 7.33342 -0.100041 -0.268255 -0.100041 +P 7.33342 7.33342 10.12102 -0.100041 -0.100041 -0.268255 +P 1.44332 10.27262 7.34298 -0.017512 -0.246462 0.019175 +P 1.44332 7.34298 10.27262 -0.017512 0.019175 -0.246462 +P 10.27262 1.44332 7.34298 -0.246462 -0.017512 0.019175 +P 10.27262 7.34298 1.44332 -0.246462 0.019175 -0.017512 +P 7.34298 1.44332 10.27262 0.019175 -0.017512 -0.246462 +P 7.34298 10.27262 1.44332 0.019175 -0.246462 -0.017512 +P 10.24577 10.24577 4.44923 -0.061589 -0.061589 -0.246236 +P 10.24577 4.44923 10.24577 -0.061589 -0.246236 -0.061589 +P 4.44923 10.24577 10.24577 -0.246236 -0.061589 -0.061589 +P 7.34214 7.34214 4.3144 -0.261622 -0.261622 0.411001 +P 7.34214 4.3144 7.34214 -0.261622 0.411001 -0.261622 +P 4.3144 7.34214 7.34214 0.411001 -0.261622 -0.261622 +P 1.50212 1.50212 10.20914 -0.293988 -0.293988 0.280152 +P 1.50212 10.20914 1.50212 -0.293988 0.280152 -0.293988 +P 10.20914 1.50212 1.50212 0.280152 -0.293988 -0.293988 +P 1.39263 7.31319 4.44782 0.224682 -0.02734 -0.238024 +P 1.39263 4.44782 7.31319 0.224682 -0.238024 -0.02734 +P 7.31319 1.39263 4.44782 -0.02734 0.224682 -0.238024 +P 4.44782 1.39263 7.31319 -0.238024 0.224682 -0.02734 +P 7.31319 4.44782 1.39263 -0.02734 -0.238024 0.224682 +P 4.44782 7.31319 1.39263 -0.238024 -0.02734 0.224682 +P 10.25769 4.32922 4.32922 0.046837 0.149566 0.149566 +P 4.32922 10.25769 4.32922 0.149566 0.046837 0.149566 +P 4.32922 4.32922 10.25769 0.149566 0.149566 0.046837 +P 1.48375 1.48375 4.38078 -0.177633 -0.177633 0.203071 +P 1.48375 4.38078 1.48375 -0.177633 0.203071 -0.177633 +P 4.38078 1.48375 1.48375 0.203071 -0.177633 -0.177633 +P 4.4185 4.4185 4.4185 -0.269191 -0.269191 -0.269191 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.80721727 stress="-11.69981 -1.00518 -1.00518 -1.00518 -11.69981 -1.00518 -1.00518 -1.00518 -11.69981" pbc="T T T" +In 11.65432 11.65432 8.82155 0.075031 0.075031 0.115212 +In 11.65432 8.82155 11.65432 0.075031 0.115212 0.075031 +In 8.82155 11.65432 11.65432 0.115212 0.075031 0.075031 +In -0.02768 8.79007 5.9134 0.065174 0.065277 -0.039061 +In -0.02768 5.9134 8.79007 0.065174 -0.039061 0.065277 +In 8.79007 -0.02768 5.9134 0.065277 0.065174 -0.039061 +In 8.79007 5.9134 -0.02768 0.065277 -0.039061 0.065174 +In 5.9134 -0.02768 8.79007 -0.039061 0.065174 0.065277 +In 5.9134 8.79007 -0.02768 -0.039061 0.065277 0.065174 +In 8.77803 5.80051 5.80051 -0.051131 0.132351 0.132351 +In 5.80051 8.77803 5.80051 0.132351 -0.051131 0.132351 +In 5.80051 5.80051 8.77803 0.132351 0.132351 -0.051131 +In 2.91674 8.80334 8.80334 -0.015073 0.054843 0.054843 +In 8.80334 2.91674 8.80334 0.054843 -0.015073 0.054843 +In 8.80334 8.80334 2.91674 0.054843 0.054843 -0.015073 +In 2.94017 11.69398 11.69398 -0.169427 0.095843 0.095843 +In 11.69398 2.94017 11.69398 0.095843 -0.169427 0.095843 +In 11.69398 11.69398 2.94017 0.095843 0.095843 -0.169427 +In 2.9073 0.00174 5.86327 0.119555 0.009813 -0.120721 +In 0.00174 2.9073 5.86327 0.009813 0.119555 -0.120721 +In 2.9073 5.86327 0.00174 0.119555 -0.120721 0.009813 +In 0.00174 5.86327 2.9073 0.009813 -0.120721 0.119555 +In 5.86327 2.9073 0.00174 -0.120721 0.119555 0.009813 +In 5.86327 0.00174 2.9073 -0.120721 0.009813 0.119555 +In 2.92509 5.84728 5.84728 -0.127104 0.130543 0.130543 +In 5.84728 2.92509 5.84728 0.130543 -0.127104 0.130543 +In 5.84728 5.84728 2.92509 0.130543 0.130543 -0.127104 +In 2.92316 2.92316 8.71961 -0.052746 -0.052746 -0.016459 +In 2.92316 8.71961 2.92316 -0.052746 -0.016459 -0.052746 +In 8.71961 2.92316 2.92316 -0.016459 -0.052746 -0.052746 +In 2.92659 2.92659 2.92659 0.144837 0.144837 0.144837 +P 8.59445 8.59445 8.59445 0.759622 0.759622 0.759622 +P 10.09035 10.09035 10.09035 -0.032728 -0.032728 -0.032728 +P 10.15013 7.35032 7.35032 -0.175758 -0.264688 -0.264688 +P 7.35032 10.15013 7.35032 -0.264688 -0.175758 -0.264688 +P 7.35032 7.35032 10.15013 -0.264688 -0.264688 -0.175758 +P 1.45493 10.26995 7.34008 -0.011294 -0.180632 0.016545 +P 1.45493 7.34008 10.26995 -0.011294 0.016545 -0.180632 +P 10.26995 1.45493 7.34008 -0.180632 -0.011294 0.016545 +P 10.26995 7.34008 1.45493 -0.180632 0.016545 -0.011294 +P 7.34008 1.45493 10.26995 0.016545 -0.011294 -0.180632 +P 7.34008 10.26995 1.45493 0.016545 -0.180632 -0.011294 +P 10.24808 10.24808 4.43419 -0.045334 -0.045334 -0.162854 +P 10.24808 4.43419 10.24808 -0.045334 -0.162854 -0.045334 +P 4.43419 10.24808 10.24808 -0.162854 -0.045334 -0.045334 +P 7.33831 7.33831 4.34616 -0.170827 -0.170827 0.276294 +P 7.33831 4.34616 7.33831 -0.170827 0.276294 -0.170827 +P 4.34616 7.33831 7.33831 0.276294 -0.170827 -0.170827 +P 1.47176 1.47176 10.21204 -0.195228 -0.195228 0.197047 +P 1.47176 10.21204 1.47176 -0.195228 0.197047 -0.195228 +P 10.21204 1.47176 1.47176 0.197047 -0.195228 -0.195228 +P 1.41496 7.31309 4.43438 0.14834 -0.007632 -0.161582 +P 1.41496 4.43438 7.31309 0.14834 -0.161582 -0.007632 +P 7.31309 1.41496 4.43438 -0.007632 0.14834 -0.161582 +P 4.43438 1.41496 7.31309 -0.161582 0.14834 -0.007632 +P 7.31309 4.43438 1.41496 -0.007632 -0.161582 0.14834 +P 4.43438 7.31309 1.41496 -0.161582 -0.007632 0.14834 +P 10.25249 4.34662 4.34662 0.009624 0.099434 0.099434 +P 4.34662 10.25249 4.34662 0.099434 0.009624 0.099434 +P 4.34662 4.34662 10.25249 0.099434 0.099434 0.009624 +P 1.47488 1.47488 4.37878 -0.11631 -0.11631 0.137127 +P 1.47488 4.37878 1.47488 -0.11631 0.137127 -0.11631 +P 4.37878 1.47488 1.47488 0.137127 -0.11631 -0.11631 +P 4.41059 4.41059 4.41059 -0.182615 -0.182615 -0.182615 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.81970815 stress="-11.57893 -0.72743 -0.72743 -0.72743 -11.57893 -0.72743 -0.72743 -0.72743 -11.57893" pbc="T T T" +In 11.66807 11.66807 8.82659 0.097035 0.097035 0.149401 +In 11.66807 8.82659 11.66807 0.097035 0.149401 0.097035 +In 8.82659 11.66807 11.66807 0.149401 0.097035 0.097035 +In -0.04144 8.78456 5.92315 0.101568 0.083372 -0.02845 +In -0.04144 5.92315 8.78456 0.101568 -0.02845 0.083372 +In 8.78456 -0.04144 5.92315 0.083372 0.101568 -0.02845 +In 8.78456 5.92315 -0.04144 0.083372 -0.02845 0.101568 +In 5.92315 -0.04144 8.78456 -0.02845 0.101568 0.083372 +In 5.92315 8.78456 -0.04144 -0.02845 0.083372 0.101568 +In 8.77218 5.78157 5.78157 -0.099984 0.187086 0.187086 +In 5.78157 8.77218 5.78157 0.187086 -0.099984 0.187086 +In 5.78157 5.78157 8.77218 0.187086 0.187086 -0.099984 +In 2.91126 8.80743 8.80743 -0.023152 0.069257 0.069257 +In 8.80743 2.91126 8.80743 0.069257 -0.023152 0.069257 +In 8.80743 8.80743 2.91126 0.069257 0.069257 -0.023152 +In 2.95112 11.6921 11.6921 -0.212243 0.120201 0.120201 +In 11.6921 2.95112 11.6921 0.120201 -0.212243 0.120201 +In 11.6921 11.6921 2.95112 0.120201 0.120201 -0.212243 +In 2.9016 -0.00115 5.86778 0.143233 0.018278 -0.149241 +In -0.00115 2.9016 5.86778 0.018278 0.143233 -0.149241 +In 2.9016 5.86778 -0.00115 0.143233 -0.149241 0.018278 +In -0.00115 5.86778 2.9016 0.018278 -0.149241 0.143233 +In 5.86778 2.9016 -0.00115 -0.149241 0.143233 0.018278 +In 5.86778 -0.00115 2.9016 -0.149241 0.018278 0.143233 +In 2.91922 5.84187 5.84187 -0.156983 0.173171 0.173171 +In 5.84187 2.91922 5.84187 0.173171 -0.156983 0.173171 +In 5.84187 5.84187 2.91922 0.173171 0.173171 -0.156983 +In 2.9289 2.9289 8.70393 -0.068159 -0.068159 -0.023198 +In 2.9289 8.70393 2.9289 -0.068159 -0.023198 -0.068159 +In 8.70393 2.9289 2.9289 -0.023198 -0.068159 -0.068159 +In 2.92607 2.92607 2.92607 0.181153 0.181153 0.181153 +P 8.64477 8.64477 8.64477 0.5028 0.5028 0.5028 +P 10.11752 10.11752 10.11752 0.026253 0.026253 0.026253 +P 10.13421 7.34108 7.34108 -0.232295 -0.189165 -0.189165 +P 7.34108 10.13421 7.34108 -0.189165 -0.232295 -0.189165 +P 7.34108 7.34108 10.13421 -0.189165 -0.189165 -0.232295 +P 1.44858 10.27141 7.34167 -0.014154 -0.2177 0.017367 +P 1.44858 7.34167 10.27141 -0.014154 0.017367 -0.2177 +P 10.27141 1.44858 7.34167 -0.2177 -0.014154 0.017367 +P 10.27141 7.34167 1.44858 -0.2177 0.017367 -0.014154 +P 7.34167 1.44858 10.27141 0.017367 -0.014154 -0.2177 +P 7.34167 10.27141 1.44858 0.017367 -0.2177 -0.014154 +P 10.24682 10.24682 4.44242 -0.054713 -0.054713 -0.207844 +P 10.24682 4.44242 10.24682 -0.054713 -0.207844 -0.054713 +P 4.44242 10.24682 10.24682 -0.207844 -0.054713 -0.054713 +P 7.34041 7.34041 4.32879 -0.220072 -0.220072 0.350097 +P 7.34041 4.32879 7.34041 -0.220072 0.350097 -0.220072 +P 4.32879 7.34041 7.34041 0.350097 -0.220072 -0.220072 +P 1.48837 1.48837 10.21045 -0.248302 -0.248302 0.241853 +P 1.48837 10.21045 1.48837 -0.248302 0.241853 -0.248302 +P 10.21045 1.48837 1.48837 0.241853 -0.248302 -0.248302 +P 1.40274 7.31314 4.44173 0.189204 -0.018768 -0.202031 +P 1.40274 4.44173 7.31314 0.189204 -0.202031 -0.018768 +P 7.31314 1.40274 4.44173 -0.018768 0.189204 -0.202031 +P 4.44173 1.40274 7.31314 -0.202031 0.189204 -0.018768 +P 7.31314 4.44173 1.40274 -0.018768 -0.202031 0.189204 +P 4.44173 7.31314 1.40274 -0.202031 -0.018768 0.189204 +P 10.25533 4.3371 4.3371 0.028193 0.127013 0.127013 +P 4.3371 10.25533 4.3371 0.127013 0.028193 0.127013 +P 4.3371 4.3371 10.25533 0.127013 0.127013 0.028193 +P 1.47973 1.47973 4.37987 -0.149444 -0.149444 0.173403 +P 1.47973 4.37987 1.47973 -0.149444 0.173403 -0.149444 +P 4.37987 1.47973 1.47973 0.173403 -0.149444 -0.149444 +P 4.41492 4.41492 4.41492 -0.230625 -0.230625 -0.230625 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82363845 stress="-11.61513 -0.85297 -0.85297 -0.85297 -11.61513 -0.85297 -0.85297 -0.85297 -11.61513" pbc="T T T" +In 11.6613 11.6613 8.82411 0.085189 0.085189 0.13423 +In 11.6613 8.82411 11.6613 0.085189 0.13423 0.085189 +In 8.82411 11.6613 11.6613 0.13423 0.085189 0.085189 +In -0.03467 8.78727 5.91835 0.082792 0.075212 -0.034418 +In -0.03467 5.91835 8.78727 0.082792 -0.034418 0.075212 +In 8.78727 -0.03467 5.91835 0.075212 0.082792 -0.034418 +In 8.78727 5.91835 -0.03467 0.075212 -0.034418 0.082792 +In 5.91835 -0.03467 8.78727 -0.034418 0.082792 0.075212 +In 5.91835 8.78727 -0.03467 -0.034418 0.075212 0.082792 +In 8.77506 5.7909 5.7909 -0.074345 0.159706 0.159706 +In 5.7909 8.77506 5.7909 0.159706 -0.074345 0.159706 +In 5.7909 5.7909 8.77506 0.159706 0.159706 -0.074345 +In 2.91396 8.80541 8.80541 -0.019108 0.06218 0.06218 +In 8.80541 2.91396 8.80541 0.06218 -0.019108 0.06218 +In 8.80541 8.80541 2.91396 0.06218 0.06218 -0.019108 +In 2.94573 11.69302 11.69302 -0.191587 0.108283 0.108283 +In 11.69302 2.94573 11.69302 0.108283 -0.191587 0.108283 +In 11.69302 11.69302 2.94573 0.108283 0.108283 -0.191587 +In 2.90441 0.00028 5.86556 0.131995 0.013767 -0.135605 +In 0.00028 2.90441 5.86556 0.013767 0.131995 -0.135605 +In 2.90441 5.86556 0.00028 0.131995 -0.135605 0.013767 +In 0.00028 5.86556 2.90441 0.013767 -0.135605 0.131995 +In 5.86556 2.90441 0.00028 -0.135605 0.131995 0.013767 +In 5.86556 0.00028 2.90441 -0.135605 0.013767 0.131995 +In 2.92211 5.84453 5.84453 -0.142073 0.152042 0.152042 +In 5.84453 2.92211 5.84453 0.152042 -0.142073 0.152042 +In 5.84453 5.84453 2.92211 0.152042 0.152042 -0.142073 +In 2.92607 2.92607 8.71165 -0.060224 -0.060224 -0.018583 +In 2.92607 8.71165 2.92607 -0.060224 -0.018583 -0.060224 +In 8.71165 2.92607 2.92607 -0.018583 -0.060224 -0.060224 +In 2.92632 2.92632 2.92632 0.16332 0.16332 0.16332 +P 8.61999 8.61999 8.61999 0.644886 0.644886 0.644886 +P 10.10414 10.10414 10.10414 -0.001682 -0.001682 -0.001682 +P 10.14205 7.34563 7.34563 -0.205328 -0.233524 -0.233524 +P 7.34563 10.14205 7.34563 -0.233524 -0.205328 -0.233524 +P 7.34563 7.34563 10.14205 -0.233524 -0.233524 -0.205328 +P 1.45171 10.27069 7.34089 -0.012671 -0.200003 0.016891 +P 1.45171 7.34089 10.27069 -0.012671 0.016891 -0.200003 +P 10.27069 1.45171 7.34089 -0.200003 -0.012671 0.016891 +P 10.27069 7.34089 1.45171 -0.200003 0.016891 -0.012671 +P 7.34089 1.45171 10.27069 0.016891 -0.012671 -0.200003 +P 7.34089 10.27069 1.45171 0.016891 -0.200003 -0.012671 +P 10.24744 10.24744 4.43836 -0.050224 -0.050224 -0.185475 +P 10.24744 4.43836 10.24744 -0.050224 -0.185475 -0.050224 +P 4.43836 10.24744 10.24744 -0.185475 -0.050224 -0.050224 +P 7.33937 7.33937 4.33734 -0.195721 -0.195721 0.313676 +P 7.33937 4.33734 7.33937 -0.195721 0.313676 -0.195721 +P 4.33734 7.33937 7.33937 0.313676 -0.195721 -0.195721 +P 1.48019 1.48019 10.21123 -0.221977 -0.221977 0.219691 +P 1.48019 10.21123 1.48019 -0.221977 0.219691 -0.221977 +P 10.21123 1.48019 1.48019 0.219691 -0.221977 -0.221977 +P 1.40876 7.31312 4.43811 0.168865 -0.01335 -0.181676 +P 1.40876 4.43811 7.31312 0.168865 -0.181676 -0.01335 +P 7.31312 1.40876 4.43811 -0.01335 0.168865 -0.181676 +P 4.43811 1.40876 7.31312 -0.181676 0.168865 -0.01335 +P 7.31312 4.43811 1.40876 -0.01335 -0.181676 0.168865 +P 4.43811 7.31312 1.40876 -0.181676 -0.01335 0.168865 +P 10.25393 4.34179 4.34179 0.01828 0.113292 0.113292 +P 4.34179 10.25393 4.34179 0.113292 0.01828 0.113292 +P 4.34179 4.34179 10.25393 0.113292 0.113292 0.01828 +P 1.47734 1.47734 4.37933 -0.133023 -0.133023 0.155656 +P 1.47734 4.37933 1.47734 -0.133023 0.155656 -0.133023 +P 4.37933 1.47734 1.47734 0.155656 -0.133023 -0.133023 +P 4.41279 4.41279 4.41279 -0.207151 -0.207151 -0.207151 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.8238835 stress="-11.60588 -0.85014 -0.85014 -0.85014 -11.60588 -0.85014 -0.85014 -0.85014 -11.60588" pbc="T T T" +In 11.66142 11.66142 8.82416 0.085306 0.085306 0.134465 +In 11.66142 8.82416 11.66142 0.085306 0.134465 0.085306 +In 8.82416 11.66142 11.66142 0.134465 0.085306 0.085306 +In -0.03478 8.78723 5.91843 0.08311 0.075344 -0.034372 +In -0.03478 5.91843 8.78723 0.08311 -0.034372 0.075344 +In 8.78723 -0.03478 5.91843 0.075344 0.08311 -0.034372 +In 8.78723 5.91843 -0.03478 0.075344 -0.034372 0.08311 +In 5.91843 -0.03478 8.78723 -0.034372 0.08311 0.075344 +In 5.91843 8.78723 -0.03478 -0.034372 0.075344 0.08311 +In 8.77501 5.79073 5.79073 -0.074749 0.160172 0.160172 +In 5.79073 8.77501 5.79073 0.160172 -0.074749 0.160172 +In 5.79073 5.79073 8.77501 0.160172 0.160172 -0.074749 +In 2.91391 8.80545 8.80545 -0.019109 0.062219 0.062219 +In 8.80545 2.91391 8.80545 0.062219 -0.019109 0.062219 +In 8.80545 8.80545 2.91391 0.062219 0.062219 -0.019109 +In 2.94582 11.69301 11.69301 -0.191937 0.108464 0.108464 +In 11.69301 2.94582 11.69301 0.108464 -0.191937 0.108464 +In 11.69301 11.69301 2.94582 0.108464 0.108464 -0.191937 +In 2.90436 0.00025 5.86559 0.132168 0.013821 -0.135812 +In 0.00025 2.90436 5.86559 0.013821 0.132168 -0.135812 +In 2.90436 5.86559 0.00025 0.132168 -0.135812 0.013821 +In 0.00025 5.86559 2.90436 0.013821 -0.135812 0.132168 +In 5.86559 2.90436 0.00025 -0.135812 0.132168 0.013821 +In 5.86559 0.00025 2.90436 -0.135812 0.013821 0.132168 +In 2.92206 5.84449 5.84449 -0.142242 0.152372 0.152372 +In 5.84449 2.92206 5.84449 0.152372 -0.142242 0.152372 +In 5.84449 5.84449 2.92206 0.152372 0.152372 -0.142242 +In 2.92612 2.92612 8.71152 -0.060379 -0.060379 -0.018533 +In 2.92612 8.71152 2.92612 -0.060379 -0.018533 -0.060379 +In 8.71152 2.92612 2.92612 -0.018533 -0.060379 -0.060379 +In 2.92632 2.92632 2.92632 0.163593 0.163593 0.163593 +P 8.62044 8.62044 8.62044 0.642456 0.642456 0.642456 +P 10.10438 10.10438 10.10438 -0.001114 -0.001114 -0.001114 +P 10.1419 7.34554 7.34554 -0.205769 -0.232759 -0.232759 +P 7.34554 10.1419 7.34554 -0.232759 -0.205769 -0.232759 +P 7.34554 7.34554 10.1419 -0.232759 -0.232759 -0.205769 +P 1.45165 10.2707 7.3409 -0.01268 -0.200242 0.016884 +P 1.45165 7.3409 10.2707 -0.01268 0.016884 -0.200242 +P 10.2707 1.45165 7.3409 -0.200242 -0.01268 0.016884 +P 10.2707 7.3409 1.45165 -0.200242 0.016884 -0.01268 +P 7.3409 1.45165 10.2707 0.016884 -0.01268 -0.200242 +P 7.3409 10.2707 1.45165 0.016884 -0.200242 -0.01268 +P 10.24742 10.24742 4.43843 -0.050274 -0.050274 -0.185846 +P 10.24742 4.43843 10.24742 -0.050274 -0.185846 -0.050274 +P 4.43843 10.24742 10.24742 -0.185846 -0.050274 -0.050274 +P 7.33939 7.33939 4.3372 -0.196075 -0.196075 0.314207 +P 7.33939 4.3372 7.33939 -0.196075 0.314207 -0.196075 +P 4.3372 7.33939 7.33939 0.314207 -0.196075 -0.196075 +P 1.48033 1.48033 10.21123 -0.22236 -0.22236 0.220017 +P 1.48033 10.21123 1.48033 -0.22236 0.220017 -0.22236 +P 10.21123 1.48033 1.48033 0.220017 -0.22236 -0.22236 +P 1.40866 7.31312 4.43817 0.169158 -0.013429 -0.181991 +P 1.40866 4.43817 7.31312 0.169158 -0.181991 -0.013429 +P 7.31312 1.40866 4.43817 -0.013429 0.169158 -0.181991 +P 4.43817 1.40866 7.31312 -0.181991 0.169158 -0.013429 +P 7.31312 4.43817 1.40866 -0.013429 -0.181991 0.169158 +P 4.43817 7.31312 1.40866 -0.181991 -0.013429 0.169158 +P 10.25395 4.34171 4.34171 0.018388 0.113506 0.113506 +P 4.34171 10.25395 4.34171 0.113506 0.018388 0.113506 +P 4.34171 4.34171 10.25395 0.113506 0.113506 0.018388 +P 1.47738 1.47738 4.37935 -0.13327 -0.13327 0.155895 +P 1.47738 4.37935 1.47738 -0.13327 0.155895 -0.13327 +P 4.37935 1.47738 1.47738 0.155895 -0.13327 -0.13327 +P 4.41282 4.41282 4.41282 -0.207486 -0.207486 -0.207486 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82458263 stress="-11.6039 -0.84117 -0.84117 -0.84117 -11.6039 -0.84117 -0.84117 -0.84117 -11.6039" pbc="T T T" +In 11.66179 11.66179 8.8243 0.085892 0.085892 0.135223 +In 11.66179 8.8243 11.66179 0.085892 0.135223 0.085892 +In 8.8243 11.66179 11.66179 0.135223 0.085892 0.085892 +In -0.03514 8.78709 5.91869 0.083879 0.075628 -0.03407 +In -0.03514 5.91869 8.78709 0.083879 -0.03407 0.075628 +In 8.78709 -0.03514 5.91869 0.075628 0.083879 -0.03407 +In 8.78709 5.91869 -0.03514 0.075628 -0.03407 0.083879 +In 5.91869 -0.03514 8.78709 -0.03407 0.083879 0.075628 +In 5.91869 8.78709 -0.03514 -0.03407 0.075628 0.083879 +In 8.77485 5.79025 5.79025 -0.076096 0.161378 0.161378 +In 5.79025 8.77485 5.79025 0.161378 -0.076096 0.161378 +In 5.79025 5.79025 8.77485 0.161378 0.161378 -0.076096 +In 2.91376 8.80556 8.80556 -0.01922 0.062435 0.062435 +In 8.80556 2.91376 8.80556 0.062435 -0.01922 0.062435 +In 8.80556 8.80556 2.91376 0.062435 0.062435 -0.01922 +In 2.94609 11.69297 11.69297 -0.192803 0.109005 0.109005 +In 11.69297 2.94609 11.69297 0.109005 -0.192803 0.109005 +In 11.69297 11.69297 2.94609 0.109005 0.109005 -0.192803 +In 2.90422 0.00018 5.8657 0.132618 0.013933 -0.136363 +In 0.00018 2.90422 5.8657 0.013933 0.132618 -0.136363 +In 2.90422 5.8657 0.00018 0.132618 -0.136363 0.013933 +In 0.00018 5.8657 2.90422 0.013933 -0.136363 0.132618 +In 5.8657 2.90422 0.00018 -0.136363 0.132618 0.013933 +In 5.8657 0.00018 2.90422 -0.136363 0.013933 0.132618 +In 2.92189 5.84436 5.84436 -0.142862 0.153267 0.153267 +In 5.84436 2.92189 5.84436 0.153267 -0.142862 0.153267 +In 5.84436 5.84436 2.92189 0.153267 0.153267 -0.142862 +In 2.92627 2.92627 8.7111 -0.060747 -0.060747 -0.018576 +In 2.92627 8.7111 2.92627 -0.060747 -0.018576 -0.060747 +In 8.7111 2.92627 2.92627 -0.018576 -0.060747 -0.060747 +In 2.92632 2.92632 2.92632 0.164325 0.164325 0.164325 +P 8.62181 8.62181 8.62181 0.6351 0.6351 0.6351 +P 10.10509 10.10509 10.10509 0.000505 0.000505 0.000505 +P 10.14147 7.34528 7.34528 -0.207011 -0.230438 -0.230438 +P 7.34528 10.14147 7.34528 -0.230438 -0.207011 -0.230438 +P 7.34528 7.34528 10.14147 -0.230438 -0.230438 -0.207011 +P 1.45148 10.27072 7.34094 -0.012708 -0.200975 0.016853 +P 1.45148 7.34094 10.27072 -0.012708 0.016853 -0.200975 +P 10.27072 1.45148 7.34094 -0.200975 -0.012708 0.016853 +P 10.27072 7.34094 1.45148 -0.200975 0.016853 -0.012708 +P 7.34094 1.45148 10.27072 0.016853 -0.012708 -0.200975 +P 7.34094 10.27072 1.45148 0.016853 -0.200975 -0.012708 +P 10.24739 10.24739 4.43863 -0.050391 -0.050391 -0.18696 +P 10.24739 4.43863 10.24739 -0.050391 -0.18696 -0.050391 +P 4.43863 10.24739 10.24739 -0.18696 -0.050391 -0.050391 +P 7.33943 7.33943 4.33677 -0.19711 -0.19711 0.315849 +P 7.33943 4.33677 7.33943 -0.19711 0.315849 -0.19711 +P 4.33677 7.33943 7.33943 0.315849 -0.19711 -0.19711 +P 1.48074 1.48074 10.2112 -0.223509 -0.223509 0.22105 +P 1.48074 10.2112 1.48074 -0.223509 0.22105 -0.223509 +P 10.2112 1.48074 1.48074 0.22105 -0.223509 -0.223509 +P 1.40835 7.31312 4.43835 0.170047 -0.013622 -0.182913 +P 1.40835 4.43835 7.31312 0.170047 -0.182913 -0.013622 +P 7.31312 1.40835 4.43835 -0.013622 0.170047 -0.182913 +P 4.43835 1.40835 7.31312 -0.182913 0.170047 -0.013622 +P 7.31312 4.43835 1.40835 -0.013622 -0.182913 0.170047 +P 4.43835 7.31312 1.40835 -0.182913 -0.013622 0.170047 +P 10.25403 4.34147 4.34147 0.018801 0.114162 0.114162 +P 4.34147 10.25403 4.34147 0.114162 0.018801 0.114162 +P 4.34147 4.34147 10.25403 0.114162 0.114162 0.018801 +P 1.4775 1.4775 4.37939 -0.133986 -0.133986 0.156627 +P 1.4775 4.37939 1.4775 -0.133986 0.156627 -0.133986 +P 4.37939 1.4775 1.4775 0.156627 -0.133986 -0.133986 +P 4.41292 4.41292 4.41292 -0.20848 -0.20848 -0.20848 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.60855059 stress="-14.43028 -1.83975 -1.83975 -1.83975 -14.43028 -1.83975 -1.83975 -1.83975 -14.43028" pbc="T T T" +In 11.58155 11.58155 8.78613 0.009859 0.009859 0.025773 +In 11.58155 8.78613 11.58155 0.009859 0.025773 0.009859 +In 8.78613 11.58155 11.58155 0.025773 0.009859 0.009859 +In 0.0369 8.81302 5.8673 -0.019825 0.018447 -0.002808 +In 0.0369 5.8673 8.81302 -0.019825 -0.002808 0.018447 +In 8.81302 0.0369 5.8673 0.018447 -0.019825 -0.002808 +In 8.81302 5.8673 0.0369 0.018447 -0.002808 -0.019825 +In 5.8673 0.0369 8.81302 -0.002808 -0.019825 0.018447 +In 5.8673 8.81302 0.0369 -0.002808 0.018447 -0.019825 +In 8.80974 5.90015 5.90015 -0.016847 -0.046217 -0.046217 +In 5.90015 8.80974 5.90015 -0.046217 -0.016847 -0.046217 +In 5.90015 5.90015 8.80974 -0.046217 -0.046217 -0.016847 +In 2.93727 8.78274 8.78274 0.023831 0.013391 0.013391 +In 8.78274 2.93727 8.78274 0.013391 0.023831 0.013391 +In 8.78274 8.78274 2.93727 0.013391 0.013391 0.023831 +In 2.90089 11.69944 11.69944 0.018021 0.022313 0.022313 +In 11.69944 2.90089 11.69944 0.022313 0.018021 0.022313 +In 11.69944 11.69944 2.90089 0.022313 0.022313 0.018021 +In 2.93475 0.01001 5.85141 -0.007218 -0.016531 -0.042886 +In 0.01001 2.93475 5.85141 -0.016531 -0.007218 -0.042886 +In 2.93475 5.85141 0.01001 -0.007218 -0.042886 -0.016531 +In 0.01001 5.85141 2.93475 -0.016531 -0.042886 -0.007218 +In 5.85141 2.93475 0.01001 -0.042886 -0.007218 -0.016531 +In 5.85141 0.01001 2.93475 -0.042886 -0.016531 -0.007218 +In 2.93517 5.86159 5.86159 0.071082 0.046302 0.046302 +In 5.86159 2.93517 5.86159 0.046302 0.071082 0.046302 +In 5.86159 5.86159 2.93517 0.046302 0.046302 0.071082 +In 2.89237 2.89237 8.79099 0.065963 0.065963 0.066203 +In 2.89237 8.79099 2.89237 0.065963 0.066203 0.065963 +In 8.79099 2.89237 2.89237 0.066203 0.065963 0.065963 +In 2.92738 2.92738 2.92738 0.023211 0.023211 0.023211 +P 8.36725 8.36725 8.36725 0.0459 0.0459 0.0459 +P 9.95075 9.95075 9.95075 0.045116 0.045116 0.045116 +P 10.25366 7.39942 7.39942 -0.088454 -0.01039 -0.01039 +P 7.39942 10.25366 7.39942 -0.01039 -0.088454 -0.01039 +P 7.39942 7.39942 10.25366 -0.01039 -0.01039 -0.088454 +P 1.48333 10.26401 7.33036 -0.000167 -0.006326 0.014552 +P 1.48333 7.33036 10.26401 -0.000167 0.014552 -0.006326 +P 10.26401 1.48333 7.33036 -0.006326 -0.000167 0.014552 +P 10.26401 7.33036 1.48333 -0.006326 0.014552 -0.000167 +P 7.33036 1.48333 10.26401 0.014552 -0.000167 -0.006326 +P 7.33036 10.26401 1.48333 0.014552 -0.006326 -0.000167 +P 10.25055 10.25055 4.40286 0.000454 0.000454 -0.015217 +P 10.25055 4.40286 10.25055 0.000454 -0.015217 0.000454 +P 4.40286 10.25055 10.25055 -0.015217 0.000454 0.000454 +P 7.33071 7.33071 4.41511 -0.027947 -0.027947 -0.013975 +P 7.33071 4.41511 7.33071 -0.027947 -0.013975 -0.027947 +P 4.41511 7.33071 7.33071 -0.013975 -0.027947 -0.027947 +P 1.39098 1.39098 10.21522 0.037859 0.037859 0.005586 +P 1.39098 10.21522 1.39098 0.037859 0.005586 0.037859 +P 10.21522 1.39098 1.39098 0.005586 0.037859 0.037859 +P 1.46225 7.31869 4.3963 0.033204 0.005695 0.025642 +P 1.46225 4.3963 7.31869 0.033204 0.025642 0.005695 +P 7.31869 1.46225 4.3963 0.005695 0.033204 0.025642 +P 4.3963 1.46225 7.31869 0.025642 0.033204 0.005695 +P 7.31869 4.3963 1.46225 0.005695 0.025642 0.033204 +P 4.3963 7.31869 1.46225 0.025642 0.005695 0.033204 +P 10.2401 4.40049 4.40049 -0.058338 -0.092759 -0.092759 +P 4.40049 10.2401 4.40049 -0.092759 -0.058338 -0.092759 +P 4.40049 4.40049 10.2401 -0.092759 -0.092759 -0.058338 +P 1.46172 1.46172 4.38393 -0.044307 -0.044307 -0.05376 +P 1.46172 4.38393 1.46172 -0.044307 -0.05376 -0.044307 +P 4.38393 1.46172 1.46172 -0.05376 -0.044307 -0.044307 +P 4.39648 4.39648 4.39648 -0.030731 -0.030731 -0.030731 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82580969 stress="-11.59861 -0.822 -0.822 -0.822 -11.59861 -0.822 -0.822 -0.822 -11.59861" pbc="T T T" +In 11.66252 11.66252 8.82459 0.086647 0.086647 0.136463 +In 11.66252 8.82459 11.66252 0.086647 0.136463 0.086647 +In 8.82459 11.66252 11.66252 0.136463 0.086647 0.086647 +In -0.03584 8.78681 5.91919 0.085785 0.076302 -0.03374 +In -0.03584 5.91919 8.78681 0.085785 -0.03374 0.076302 +In 8.78681 -0.03584 5.91919 0.076302 0.085785 -0.03374 +In 8.78681 5.91919 -0.03584 0.076302 -0.03374 0.085785 +In 5.91919 -0.03584 8.78681 -0.03374 0.085785 0.076302 +In 5.91919 8.78681 -0.03584 -0.03374 0.076302 0.085785 +In 8.77453 5.78929 5.78929 -0.078673 0.164271 0.164271 +In 5.78929 8.77453 5.78929 0.164271 -0.078673 0.164271 +In 5.78929 5.78929 8.77453 0.164271 0.164271 -0.078673 +In 2.91347 8.80579 8.80579 -0.019254 0.062692 0.062692 +In 8.80579 2.91347 8.80579 0.062692 -0.019254 0.062692 +In 8.80579 8.80579 2.91347 0.062692 0.062692 -0.019254 +In 2.94663 11.69289 11.69289 -0.194899 0.110126 0.110126 +In 11.69289 2.94663 11.69289 0.110126 -0.194899 0.110126 +In 11.69289 11.69289 2.94663 0.110126 0.110126 -0.194899 +In 2.90395 3.0e-5 5.86591 0.133679 0.014241 -0.137631 +In 3.0e-5 2.90395 5.86591 0.014241 0.133679 -0.137631 +In 2.90395 5.86591 3.0e-5 0.133679 -0.137631 0.014241 +In 3.0e-5 5.86591 2.90395 0.014241 -0.137631 0.133679 +In 5.86591 2.90395 3.0e-5 -0.137631 0.133679 0.014241 +In 5.86591 3.0e-5 2.90395 -0.137631 0.014241 0.133679 +In 2.92156 5.84411 5.84411 -0.143916 0.155246 0.155246 +In 5.84411 2.92156 5.84411 0.155246 -0.143916 0.155246 +In 5.84411 5.84411 2.92156 0.155246 0.155246 -0.143916 +In 2.92656 2.92656 8.71028 -0.061653 -0.061653 -0.018341 +In 2.92656 8.71028 2.92656 -0.061653 -0.018341 -0.061653 +In 8.71028 2.92656 2.92656 -0.018341 -0.061653 -0.061653 +In 2.92633 2.92633 2.92633 0.165803 0.165803 0.165803 +P 8.62456 8.62456 8.62456 0.620034 0.620034 0.620034 +P 10.10651 10.10651 10.10651 0.003849 0.003849 0.003849 +P 10.1406 7.34476 7.34476 -0.20953 -0.225603 -0.225603 +P 7.34476 10.1406 7.34476 -0.225603 -0.20953 -0.225603 +P 7.34476 7.34476 10.1406 -0.225603 -0.225603 -0.20953 +P 1.45115 10.27077 7.34103 -0.012763 -0.202394 0.016817 +P 1.45115 7.34103 10.27077 -0.012763 0.016817 -0.202394 +P 10.27077 1.45115 7.34103 -0.202394 -0.012763 0.016817 +P 10.27077 7.34103 1.45115 -0.202394 0.016817 -0.012763 +P 7.34103 1.45115 10.27077 0.016817 -0.012763 -0.202394 +P 7.34103 10.27077 1.45115 0.016817 -0.202394 -0.012763 +P 10.24731 10.24731 4.43903 -0.050651 -0.050651 -0.189174 +P 10.24731 4.43903 10.24731 -0.050651 -0.189174 -0.050651 +P 4.43903 10.24731 10.24731 -0.189174 -0.050651 -0.050651 +P 7.3395 7.3395 4.33592 -0.199234 -0.199234 0.319063 +P 7.3395 4.33592 7.3395 -0.199234 0.319063 -0.199234 +P 4.33592 7.3395 7.3395 0.319063 -0.199234 -0.199234 +P 1.48158 1.48158 10.21116 -0.225859 -0.225859 0.222983 +P 1.48158 10.21116 1.48158 -0.225859 0.222983 -0.225859 +P 10.21116 1.48158 1.48158 0.222983 -0.225859 -0.225859 +P 1.40774 7.31312 4.4387 0.171854 -0.014092 -0.184802 +P 1.40774 4.4387 7.31312 0.171854 -0.184802 -0.014092 +P 7.31312 1.40774 4.4387 -0.014092 0.171854 -0.184802 +P 4.4387 1.40774 7.31312 -0.184802 0.171854 -0.014092 +P 7.31312 4.4387 1.40774 -0.014092 -0.184802 0.171854 +P 4.4387 7.31312 1.40774 -0.184802 -0.014092 0.171854 +P 10.25418 4.34099 4.34099 0.019485 0.115484 0.115484 +P 4.34099 10.25418 4.34099 0.115484 0.019485 0.115484 +P 4.34099 4.34099 10.25418 0.115484 0.115484 0.019485 +P 1.47773 1.47773 4.37947 -0.135466 -0.135466 0.158077 +P 1.47773 4.37947 1.47773 -0.135466 0.158077 -0.135466 +P 4.37947 1.47773 1.47773 0.158077 -0.135466 -0.135466 +P 4.41311 4.41311 4.41311 -0.210477 -0.210477 -0.210477 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82756349 stress="-11.59414 -0.78597 -0.78597 -0.78597 -11.59414 -0.78597 -0.78597 -0.78597 -11.59414" pbc="T T T" +In 11.66399 11.66399 8.82516 0.088929 0.088929 0.139233 +In 11.66399 8.82516 11.66399 0.088929 0.139233 0.088929 +In 8.82516 11.66399 11.66399 0.139233 0.088929 0.088929 +In -0.03725 8.78626 5.9202 0.089063 0.077449 -0.032612 +In -0.03725 5.9202 8.78626 0.089063 -0.032612 0.077449 +In 8.78626 -0.03725 5.9202 0.077449 0.089063 -0.032612 +In 8.78626 5.9202 -0.03725 0.077449 -0.032612 0.089063 +In 5.9202 -0.03725 8.78626 -0.032612 0.089063 0.077449 +In 5.9202 8.78626 -0.03725 -0.032612 0.077449 0.089063 +In 8.77389 5.78736 5.78736 -0.08415 0.169302 0.169302 +In 5.78736 8.77389 5.78736 0.169302 -0.08415 0.169302 +In 5.78736 5.78736 8.77389 0.169302 0.169302 -0.08415 +In 2.91289 8.80624 8.80624 -0.019568 0.063415 0.063415 +In 8.80624 2.91289 8.80624 0.063415 -0.019568 0.063415 +In 8.80624 8.80624 2.91289 0.063415 0.063415 -0.019568 +In 2.94771 11.69273 11.69273 -0.198385 0.112278 0.112278 +In 11.69273 2.94771 11.69273 0.112278 -0.198385 0.112278 +In 11.69273 11.69273 2.94771 0.112278 0.112278 -0.198385 +In 2.90339 -0.00027 5.86634 0.135518 0.014807 -0.139852 +In -0.00027 2.90339 5.86634 0.014807 0.135518 -0.139852 +In 2.90339 5.86634 -0.00027 0.135518 -0.139852 0.014807 +In -0.00027 5.86634 2.90339 0.014807 -0.139852 0.135518 +In 5.86634 2.90339 -0.00027 -0.139852 0.135518 0.014807 +In 5.86634 -0.00027 2.90339 -0.139852 0.014807 0.135518 +In 2.9209 5.84359 5.84359 -0.146373 0.158907 0.158907 +In 5.84359 2.9209 5.84359 0.158907 -0.146373 0.158907 +In 5.84359 5.84359 2.9209 0.158907 0.158907 -0.146373 +In 2.92714 2.92714 8.70863 -0.063269 -0.063269 -0.018487 +In 2.92714 8.70863 2.92714 -0.063269 -0.018487 -0.063269 +In 8.70863 2.92714 2.92714 -0.018487 -0.063269 -0.063269 +In 2.92633 2.92633 2.92633 0.168776 0.168776 0.168776 +P 8.63004 8.63004 8.63004 0.589066 0.589066 0.589066 +P 10.10935 10.10935 10.10935 0.010418 0.010418 0.010418 +P 10.13887 7.34371 7.34371 -0.21439 -0.215535 -0.215535 +P 7.34371 10.13887 7.34371 -0.215535 -0.21439 -0.215535 +P 7.34371 7.34371 10.13887 -0.215535 -0.215535 -0.21439 +P 1.45048 10.27085 7.3412 -0.012857 -0.205182 0.016772 +P 1.45048 7.3412 10.27085 -0.012857 0.016772 -0.205182 +P 10.27085 1.45048 7.3412 -0.205182 -0.012857 0.016772 +P 10.27085 7.3412 1.45048 -0.205182 0.016772 -0.012857 +P 7.3412 1.45048 10.27085 0.016772 -0.012857 -0.205182 +P 7.3412 10.27085 1.45048 0.016772 -0.205182 -0.012857 +P 10.24716 10.24716 4.43983 -0.05114 -0.05114 -0.193598 +P 10.24716 4.43983 10.24716 -0.05114 -0.193598 -0.05114 +P 4.43983 10.24716 10.24716 -0.193598 -0.05114 -0.05114 +P 7.33965 7.33965 4.33421 -0.203445 -0.203445 0.325528 +P 7.33965 4.33421 7.33965 -0.203445 0.325528 -0.203445 +P 4.33421 7.33965 7.33965 0.325528 -0.203445 -0.203445 +P 1.48324 1.48324 10.21107 -0.230516 -0.230516 0.22695 +P 1.48324 10.21107 1.48324 -0.230516 0.22695 -0.230516 +P 10.21107 1.48324 1.48324 0.22695 -0.230516 -0.230516 +P 1.40652 7.31312 4.43941 0.17548 -0.014971 -0.188571 +P 1.40652 4.43941 7.31312 0.17548 -0.188571 -0.014971 +P 7.31312 1.40652 4.43941 -0.014971 0.17548 -0.188571 +P 4.43941 1.40652 7.31312 -0.188571 0.17548 -0.014971 +P 7.31312 4.43941 1.40652 -0.014971 -0.188571 0.17548 +P 4.43941 7.31312 1.40652 -0.188571 -0.014971 0.17548 +P 10.25449 4.34003 4.34003 0.020974 0.118146 0.118146 +P 4.34003 10.25449 4.34003 0.118146 0.020974 0.118146 +P 4.34003 4.34003 10.25449 0.118146 0.118146 0.020974 +P 1.47819 1.47819 4.37964 -0.138389 -0.138389 0.160996 +P 1.47819 4.37964 1.47819 -0.138389 0.160996 -0.138389 +P 4.37964 1.47819 1.47819 0.160996 -0.138389 -0.138389 +P 4.41349 4.41349 4.41349 -0.21444 -0.21444 -0.21444 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82836799 stress="-11.58093 -0.71511 -0.71511 -0.71511 -11.58093 -0.71511 -0.71511 -0.71511 -11.58093" pbc="T T T" +In 11.66692 11.66692 8.8263 0.093224 0.093224 0.14388 +In 11.66692 8.8263 11.66692 0.093224 0.14388 0.093224 +In 8.8263 11.66692 11.66692 0.14388 0.093224 0.093224 +In -0.04008 8.78516 5.92221 0.096293 0.079554 -0.030512 +In -0.04008 5.92221 8.78516 0.096293 -0.030512 0.079554 +In 8.78516 -0.04008 5.92221 0.079554 0.096293 -0.030512 +In 8.78516 5.92221 -0.04008 0.079554 -0.030512 0.096293 +In 5.92221 -0.04008 8.78516 -0.030512 0.096293 0.079554 +In 5.92221 8.78516 -0.04008 -0.030512 0.079554 0.096293 +In 8.77262 5.7835 5.7835 -0.095259 0.180027 0.180027 +In 5.7835 8.77262 5.7835 0.180027 -0.095259 0.180027 +In 5.7835 5.7835 8.77262 0.180027 0.180027 -0.095259 +In 2.91173 8.80714 8.80714 -0.019966 0.064693 0.064693 +In 8.80714 2.91173 8.80714 0.064693 -0.019966 0.064693 +In 8.80714 8.80714 2.91173 0.064693 0.064693 -0.019966 +In 2.94987 11.69241 11.69241 -0.205918 0.116591 0.116591 +In 11.69241 2.94987 11.69241 0.116591 -0.205918 0.116591 +In 11.69241 11.69241 2.94987 0.116591 0.116591 -0.205918 +In 2.90229 -0.00087 5.86719 0.139332 0.016109 -0.144355 +In -0.00087 2.90229 5.86719 0.016109 0.139332 -0.144355 +In 2.90229 5.86719 -0.00087 0.139332 -0.144355 0.016109 +In -0.00087 5.86719 2.90229 0.016109 -0.144355 0.139332 +In 5.86719 2.90229 -0.00087 -0.144355 0.139332 0.016109 +In 5.86719 -0.00087 2.90229 -0.144355 0.016109 0.139332 +In 2.91957 5.84257 5.84257 -0.150982 0.166419 0.166419 +In 5.84257 2.91957 5.84257 0.166419 -0.150982 0.166419 +In 5.84257 5.84257 2.91957 0.166419 0.166419 -0.150982 +In 2.9283 2.9283 8.70534 -0.066785 -0.066785 -0.018797 +In 2.9283 8.70534 2.9283 -0.066785 -0.018797 -0.066785 +In 8.70534 2.9283 2.9283 -0.018797 -0.066785 -0.066785 +In 2.92633 2.92633 2.92633 0.174694 0.174694 0.174694 +P 8.64101 8.64101 8.64101 0.524115 0.524115 0.524115 +P 10.11504 10.11504 10.11504 0.023003 0.023003 0.023003 +P 10.13539 7.34162 7.34162 -0.223215 -0.193836 -0.193836 +P 7.34162 10.13539 7.34162 -0.193836 -0.223215 -0.193836 +P 7.34162 7.34162 10.13539 -0.193836 -0.193836 -0.223215 +P 1.44914 10.27102 7.34154 -0.013045 -0.210591 0.01674 +P 1.44914 7.34154 10.27102 -0.013045 0.01674 -0.210591 +P 10.27102 1.44914 7.34154 -0.210591 -0.013045 0.01674 +P 10.27102 7.34154 1.44914 -0.210591 0.01674 -0.013045 +P 7.34154 1.44914 10.27102 0.01674 -0.013045 -0.210591 +P 7.34154 10.27102 1.44914 0.01674 -0.210591 -0.013045 +P 10.24687 10.24687 4.44142 -0.05211 -0.05211 -0.202468 +P 10.24687 4.44142 10.24687 -0.05211 -0.202468 -0.05211 +P 4.44142 10.24687 10.24687 -0.202468 -0.05211 -0.05211 +P 7.33996 7.33996 4.33078 -0.211945 -0.211945 0.338448 +P 7.33996 4.33078 7.33996 -0.211945 0.338448 -0.211945 +P 4.33078 7.33996 7.33996 0.338448 -0.211945 -0.211945 +P 1.48656 1.48656 10.21089 -0.240018 -0.240018 0.234786 +P 1.48656 10.21089 1.48656 -0.240018 0.234786 -0.240018 +P 10.21089 1.48656 1.48656 0.234786 -0.240018 -0.240018 +P 1.40408 7.31312 4.44082 0.182848 -0.016797 -0.196281 +P 1.40408 4.44082 7.31312 0.182848 -0.196281 -0.016797 +P 7.31312 1.40408 4.44082 -0.016797 0.182848 -0.196281 +P 4.44082 1.40408 7.31312 -0.196281 0.182848 -0.016797 +P 7.31312 4.44082 1.40408 -0.016797 -0.196281 0.182848 +P 4.44082 7.31312 1.40408 -0.196281 -0.016797 0.182848 +P 10.25509 4.33812 4.33812 0.023933 0.123496 0.123496 +P 4.33812 10.25509 4.33812 0.123496 0.023933 0.123496 +P 4.33812 4.33812 10.25509 0.123496 0.123496 0.023933 +P 1.47911 1.47911 4.37997 -0.144349 -0.144349 0.166759 +P 1.47911 4.37997 1.47911 -0.144349 0.166759 -0.144349 +P 4.37997 1.47911 1.47911 0.166759 -0.144349 -0.144349 +P 4.41426 4.41426 4.41426 -0.222417 -0.222417 -0.222417 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82829873 stress="-11.58915 -0.75707 -0.75707 -0.75707 -11.58915 -0.75707 -0.75707 -0.75707 -11.58915" pbc="T T T" +In 11.6651 11.6651 8.82559 0.090574 0.090574 0.141166 +In 11.6651 8.82559 11.6651 0.090574 0.141166 0.090574 +In 8.82559 11.6651 11.6651 0.141166 0.090574 0.090574 +In -0.03833 8.78585 5.92096 0.091737 0.078239 -0.03179 +In -0.03833 5.92096 8.78585 0.091737 -0.03179 0.078239 +In 8.78585 -0.03833 5.92096 0.078239 0.091737 -0.03179 +In 8.78585 5.92096 -0.03833 0.078239 -0.03179 0.091737 +In 5.92096 -0.03833 8.78585 -0.03179 0.091737 0.078239 +In 5.92096 8.78585 -0.03833 -0.03179 0.078239 0.091737 +In 8.77341 5.7859 5.7859 -0.088339 0.173351 0.173351 +In 5.7859 8.77341 5.7859 0.173351 -0.088339 0.173351 +In 5.7859 5.7859 8.77341 0.173351 0.173351 -0.088339 +In 2.91245 8.80658 8.80658 -0.019721 0.063907 0.063907 +In 8.80658 2.91245 8.80658 0.063907 -0.019721 0.063907 +In 8.80658 8.80658 2.91245 0.063907 0.063907 -0.019721 +In 2.94853 11.69261 11.69261 -0.201242 0.113902 0.113902 +In 11.69261 2.94853 11.69261 0.113902 -0.201242 0.113902 +In 11.69261 11.69261 2.94853 0.113902 0.113902 -0.201242 +In 2.90297 -0.0005 5.86666 0.136962 0.015262 -0.141538 +In -0.0005 2.90297 5.86666 0.015262 0.136962 -0.141538 +In 2.90297 5.86666 -0.0005 0.136962 -0.141538 0.015262 +In -0.0005 5.86666 2.90297 0.015262 -0.141538 0.136962 +In 5.86666 2.90297 -0.0005 -0.141538 0.136962 0.015262 +In 5.86666 -0.0005 2.90297 -0.141538 0.015262 0.136962 +In 2.9204 5.8432 5.8432 -0.148128 0.161722 0.161722 +In 5.8432 2.9204 5.8432 0.161722 -0.148128 0.161722 +In 5.8432 5.8432 2.9204 0.161722 0.161722 -0.148128 +In 2.92758 2.92758 8.70738 -0.064575 -0.064575 -0.018608 +In 2.92758 8.70738 2.92758 -0.064575 -0.018608 -0.064575 +In 8.70738 2.92758 2.92758 -0.018608 -0.064575 -0.064575 +In 2.92633 2.92633 2.92633 0.171033 0.171033 0.171033 +P 8.6342 8.6342 8.6342 0.564841 0.564841 0.564841 +P 10.11151 10.11151 10.11151 0.015259 0.015259 0.015259 +P 10.13755 7.34292 7.34292 -0.217661 -0.207481 -0.207481 +P 7.34292 10.13755 7.34292 -0.207481 -0.217661 -0.207481 +P 7.34292 7.34292 10.13755 -0.207481 -0.207481 -0.217661 +P 1.44997 10.27091 7.34133 -0.012904 -0.207206 0.016781 +P 1.44997 7.34133 10.27091 -0.012904 0.016781 -0.207206 +P 10.27091 1.44997 7.34133 -0.207206 -0.012904 0.016781 +P 10.27091 7.34133 1.44997 -0.207206 0.016781 -0.012904 +P 7.34133 1.44997 10.27091 0.016781 -0.012904 -0.207206 +P 7.34133 10.27091 1.44997 0.016781 -0.207206 -0.012904 +P 10.24705 10.24705 4.44043 -0.051523 -0.051523 -0.196912 +P 10.24705 4.44043 10.24705 -0.051523 -0.196912 -0.051523 +P 4.44043 10.24705 10.24705 -0.196912 -0.051523 -0.051523 +P 7.33977 7.33977 4.33291 -0.206682 -0.206682 0.330402 +P 7.33977 4.33291 7.33977 -0.206682 0.330402 -0.206682 +P 4.33291 7.33977 7.33977 0.330402 -0.206682 -0.206682 +P 1.4845 1.4845 10.211 -0.234129 -0.234129 0.229847 +P 1.4845 10.211 1.4845 -0.234129 0.229847 -0.234129 +P 10.211 1.4845 1.4845 0.229847 -0.234129 -0.234129 +P 1.4056 7.31312 4.43995 0.178274 -0.015717 -0.19148 +P 1.4056 4.43995 7.31312 0.178274 -0.19148 -0.015717 +P 7.31312 1.4056 4.43995 -0.015717 0.178274 -0.19148 +P 4.43995 1.4056 7.31312 -0.19148 0.178274 -0.015717 +P 7.31312 4.43995 1.4056 -0.015717 -0.19148 0.178274 +P 4.43995 7.31312 1.4056 -0.19148 -0.015717 0.178274 +P 10.25472 4.33931 4.33931 0.021988 0.120183 0.120183 +P 4.33931 10.25472 4.33931 0.120183 0.021988 0.120183 +P 4.33931 4.33931 10.25472 0.120183 0.120183 0.021988 +P 1.47854 1.47854 4.37977 -0.140671 -0.140671 0.163183 +P 1.47854 4.37977 1.47854 -0.140671 0.163183 -0.140671 +P 4.37977 1.47854 1.47854 0.163183 -0.140671 -0.140671 +P 4.41378 4.41378 4.41378 -0.217499 -0.217499 -0.217499 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82928164 stress="-11.58757 -0.75239 -0.75239 -0.75239 -11.58757 -0.75239 -0.75239 -0.75239 -11.58757" pbc="T T T" +In 11.66512 11.66512 8.82562 0.09027 0.09027 0.14067 +In 11.66512 8.82562 11.66512 0.09027 0.14067 0.09027 +In 8.82562 11.66512 11.66512 0.14067 0.09027 0.09027 +In -0.03831 8.78586 5.92096 0.091539 0.077918 -0.031989 +In -0.03831 5.92096 8.78586 0.091539 -0.031989 0.077918 +In 8.78586 -0.03831 5.92096 0.077918 0.091539 -0.031989 +In 8.78586 5.92096 -0.03831 0.077918 -0.031989 0.091539 +In 5.92096 -0.03831 8.78586 -0.031989 0.091539 0.077918 +In 5.92096 8.78586 -0.03831 -0.031989 0.077918 0.091539 +In 8.77339 5.78593 5.78593 -0.088331 0.173092 0.173092 +In 5.78593 8.77339 5.78593 0.173092 -0.088331 0.173092 +In 5.78593 5.78593 8.77339 0.173092 0.173092 -0.088331 +In 2.91245 8.80659 8.80659 -0.019342 0.063396 0.063396 +In 8.80659 2.91245 8.80659 0.063396 -0.019342 0.063396 +In 8.80659 8.80659 2.91245 0.063396 0.063396 -0.019342 +In 2.94849 11.69263 11.69263 -0.200922 0.1137 0.1137 +In 11.69263 2.94849 11.69263 0.1137 -0.200922 0.1137 +In 11.69263 11.69263 2.94849 0.1137 0.1137 -0.200922 +In 2.903 -0.0005 5.86664 0.136703 0.01508 -0.141214 +In -0.0005 2.903 5.86664 0.01508 0.136703 -0.141214 +In 2.903 5.86664 -0.0005 0.136703 -0.141214 0.01508 +In -0.0005 5.86664 2.903 0.01508 -0.141214 0.136703 +In 5.86664 2.903 -0.0005 -0.141214 0.136703 0.01508 +In 5.86664 -0.0005 2.903 -0.141214 0.01508 0.136703 +In 2.92036 5.84323 5.84323 -0.147627 0.1613 0.1613 +In 5.84323 2.92036 5.84323 0.1613 -0.147627 0.1613 +In 5.84323 5.84323 2.92036 0.1613 0.1613 -0.147627 +In 2.92757 2.92757 8.70737 -0.064638 -0.064638 -0.017993 +In 2.92757 8.70737 2.92757 -0.064638 -0.017993 -0.064638 +In 8.70737 2.92757 2.92757 -0.017993 -0.064638 -0.064638 +In 2.92636 2.92636 2.92636 0.170544 0.170544 0.170544 +P 8.63433 8.63433 8.63433 0.563946 0.563946 0.563946 +P 10.11152 10.11152 10.11152 0.01546 0.01546 0.01546 +P 10.1375 7.34287 7.34287 -0.217013 -0.206884 -0.206884 +P 7.34287 10.1375 7.34287 -0.206884 -0.217013 -0.206884 +P 7.34287 7.34287 10.1375 -0.206884 -0.206884 -0.217013 +P 1.44997 10.27087 7.34134 -0.012773 -0.206622 0.016684 +P 1.44997 7.34134 10.27087 -0.012773 0.016684 -0.206622 +P 10.27087 1.44997 7.34134 -0.206622 -0.012773 0.016684 +P 10.27087 7.34134 1.44997 -0.206622 0.016684 -0.012773 +P 7.34134 1.44997 10.27087 0.016684 -0.012773 -0.206622 +P 7.34134 10.27087 1.44997 0.016684 -0.206622 -0.012773 +P 10.24704 10.24704 4.4404 -0.051247 -0.051247 -0.196741 +P 10.24704 4.4404 10.24704 -0.051247 -0.196741 -0.051247 +P 4.4404 10.24704 10.24704 -0.196741 -0.051247 -0.051247 +P 7.33973 7.33973 4.33297 -0.206119 -0.206119 0.32966 +P 7.33973 4.33297 7.33973 -0.206119 0.32966 -0.206119 +P 4.33297 7.33973 7.33973 0.32966 -0.206119 -0.206119 +P 1.48446 1.48446 10.21104 -0.233607 -0.233607 0.229412 +P 1.48446 10.21104 1.48446 -0.233607 0.229412 -0.233607 +P 10.21104 1.48446 1.48446 0.229412 -0.233607 -0.233607 +P 1.40563 7.31312 4.43991 0.177882 -0.015549 -0.191187 +P 1.40563 4.43991 7.31312 0.177882 -0.191187 -0.015549 +P 7.31312 1.40563 4.43991 -0.015549 0.177882 -0.191187 +P 4.43991 1.40563 7.31312 -0.191187 0.177882 -0.015549 +P 7.31312 4.43991 1.40563 -0.015549 -0.191187 0.177882 +P 4.43991 7.31312 1.40563 -0.191187 -0.015549 0.177882 +P 10.25472 4.33933 4.33933 0.02164 0.120046 0.120046 +P 4.33933 10.25472 4.33933 0.120046 0.02164 0.120046 +P 4.33933 4.33933 10.25472 0.120046 0.120046 0.02164 +P 1.47851 1.47851 4.3798 -0.140351 -0.140351 0.16266 +P 1.47851 4.3798 1.47851 -0.140351 0.16266 -0.140351 +P 4.3798 1.47851 1.47851 0.16266 -0.140351 -0.140351 +P 4.41374 4.41374 4.41374 -0.216883 -0.216883 -0.216883 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.83221642 stress="-11.59115 -0.73733 -0.73733 -0.73733 -11.59115 -0.73733 -0.73733 -0.73733 -11.59115" pbc="T T T" +In 11.66519 11.66519 8.82571 0.089627 0.089627 0.139431 +In 11.66519 8.82571 11.66519 0.089627 0.139431 0.089627 +In 8.82571 11.66519 11.66519 0.139431 0.089627 0.089627 +In -0.03827 8.7859 5.92095 0.090738 0.076863 -0.032442 +In -0.03827 5.92095 8.7859 0.090738 -0.032442 0.076863 +In 8.7859 -0.03827 5.92095 0.076863 0.090738 -0.032442 +In 8.7859 5.92095 -0.03827 0.076863 -0.032442 0.090738 +In 5.92095 -0.03827 8.7859 -0.032442 0.090738 0.076863 +In 5.92095 8.7859 -0.03827 -0.032442 0.076863 0.090738 +In 8.77333 5.78601 5.78601 -0.088419 0.172273 0.172273 +In 5.78601 8.77333 5.78601 0.172273 -0.088419 0.172273 +In 5.78601 5.78601 8.77333 0.172273 0.172273 -0.088419 +In 2.91243 8.80663 8.80663 -0.018255 0.061932 0.061932 +In 8.80663 2.91243 8.80663 0.061932 -0.018255 0.061932 +In 8.80663 8.80663 2.91243 0.061932 0.061932 -0.018255 +In 2.94838 11.6927 11.6927 -0.199823 0.113096 0.113096 +In 11.6927 2.94838 11.6927 0.113096 -0.199823 0.113096 +In 11.6927 11.6927 2.94838 0.113096 0.113096 -0.199823 +In 2.90308 -0.00049 5.86656 0.135894 0.014451 -0.140191 +In -0.00049 2.90308 5.86656 0.014451 0.135894 -0.140191 +In 2.90308 5.86656 -0.00049 0.135894 -0.140191 0.014451 +In -0.00049 5.86656 2.90308 0.014451 -0.140191 0.135894 +In 5.86656 2.90308 -0.00049 -0.140191 0.135894 0.014451 +In 5.86656 -0.00049 2.90308 -0.140191 0.014451 0.135894 +In 2.92027 5.84333 5.84333 -0.14627 0.160017 0.160017 +In 5.84333 2.92027 5.84333 0.160017 -0.14627 0.160017 +In 5.84333 5.84333 2.92027 0.160017 0.160017 -0.14627 +In 2.92753 2.92753 8.70735 -0.064726 -0.064726 -0.016458 +In 2.92753 8.70735 2.92753 -0.064726 -0.016458 -0.064726 +In 8.70735 2.92753 2.92753 -0.016458 -0.064726 -0.064726 +In 2.92646 2.92646 2.92646 0.169156 0.169156 0.169156 +P 8.63471 8.63471 8.63471 0.561208 0.561208 0.561208 +P 10.11155 10.11155 10.11155 0.016175 0.016175 0.016175 +P 10.13736 7.34274 7.34274 -0.21511 -0.205075 -0.205075 +P 7.34274 10.13736 7.34274 -0.205075 -0.21511 -0.205075 +P 7.34274 7.34274 10.13736 -0.205075 -0.205075 -0.21511 +P 1.44996 10.27075 7.34135 -0.012382 -0.20482 0.016435 +P 1.44996 7.34135 10.27075 -0.012382 0.016435 -0.20482 +P 10.27075 1.44996 7.34135 -0.20482 -0.012382 0.016435 +P 10.27075 7.34135 1.44996 -0.20482 0.016435 -0.012382 +P 7.34135 1.44996 10.27075 0.016435 -0.012382 -0.20482 +P 7.34135 10.27075 1.44996 0.016435 -0.20482 -0.012382 +P 10.24701 10.24701 4.44028 -0.050429 -0.050429 -0.196163 +P 10.24701 4.44028 10.24701 -0.050429 -0.196163 -0.050429 +P 4.44028 10.24701 10.24701 -0.196163 -0.050429 -0.050429 +P 7.33961 7.33961 4.33315 -0.204441 -0.204441 0.327371 +P 7.33961 4.33315 7.33961 -0.204441 0.327371 -0.204441 +P 4.33315 7.33961 7.33961 0.327371 -0.204441 -0.204441 +P 1.48433 1.48433 10.21118 -0.232028 -0.232028 0.228036 +P 1.48433 10.21118 1.48433 -0.232028 0.228036 -0.232028 +P 10.21118 1.48433 1.48433 0.228036 -0.232028 -0.232028 +P 1.40572 7.31311 4.4398 0.176676 -0.015097 -0.190281 +P 1.40572 4.4398 7.31311 0.176676 -0.190281 -0.015097 +P 7.31311 1.40572 4.4398 -0.015097 0.176676 -0.190281 +P 4.4398 1.40572 7.31311 -0.190281 0.176676 -0.015097 +P 7.31311 4.4398 1.40572 -0.015097 -0.190281 0.176676 +P 4.4398 7.31311 1.40572 -0.190281 -0.015097 0.176676 +P 10.25474 4.33939 4.33939 0.020521 0.119611 0.119611 +P 4.33939 10.25474 4.33939 0.119611 0.020521 0.119611 +P 4.33939 4.33939 10.25474 0.119611 0.119611 0.020521 +P 1.47843 1.47843 4.3799 -0.139407 -0.139407 0.161075 +P 1.47843 4.3799 1.47843 -0.139407 0.161075 -0.139407 +P 4.3799 1.47843 1.47843 0.161075 -0.139407 -0.139407 +P 4.41361 4.41361 4.41361 -0.215064 -0.215064 -0.215064 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.83802372 stress="-11.59788 -0.70503 -0.70503 -0.70503 -11.59788 -0.70503 -0.70503 -0.70503 -11.59788" pbc="T T T" +In 11.66532 11.66532 8.82589 0.088309 0.088309 0.136872 +In 11.66532 8.82589 11.66532 0.088309 0.136872 0.088309 +In 8.82589 11.66532 11.66532 0.136872 0.088309 0.088309 +In -0.03818 8.78599 5.92093 0.089062 0.07471 -0.033315 +In -0.03818 5.92093 8.78599 0.089062 -0.033315 0.07471 +In 8.78599 -0.03818 5.92093 0.07471 0.089062 -0.033315 +In 8.78599 5.92093 -0.03818 0.07471 -0.033315 0.089062 +In 5.92093 -0.03818 8.78599 -0.033315 0.089062 0.07471 +In 5.92093 8.78599 -0.03818 -0.033315 0.07471 0.089062 +In 8.77322 5.78619 5.78619 -0.088537 0.170531 0.170531 +In 5.78619 8.77322 5.78619 0.170531 -0.088537 0.170531 +In 5.78619 5.78619 8.77322 0.170531 0.170531 -0.088537 +In 2.9124 8.80672 8.80672 -0.016102 0.058987 0.058987 +In 8.80672 2.9124 8.80672 0.058987 -0.016102 0.058987 +In 8.80672 8.80672 2.9124 0.058987 0.058987 -0.016102 +In 2.94815 11.69283 11.69283 -0.197447 0.111815 0.111815 +In 11.69283 2.94815 11.69283 0.111815 -0.197447 0.111815 +In 11.69283 11.69283 2.94815 0.111815 0.111815 -0.197447 +In 2.90323 -0.00047 5.86639 0.134182 0.013191 -0.138043 +In -0.00047 2.90323 5.86639 0.013191 0.134182 -0.138043 +In 2.90323 5.86639 -0.00047 0.134182 -0.138043 0.013191 +In -0.00047 5.86639 2.90323 0.013191 -0.138043 0.134182 +In 5.86639 2.90323 -0.00047 -0.138043 0.134182 0.013191 +In 5.86639 -0.00047 2.90323 -0.138043 0.013191 0.134182 +In 2.92008 5.84351 5.84351 -0.143396 0.157332 0.157332 +In 5.84351 2.92008 5.84351 0.157332 -0.143396 0.157332 +In 5.84351 5.84351 2.92008 0.157332 0.157332 -0.143396 +In 2.92746 2.92746 8.7073 -0.064844 -0.064844 -0.013399 +In 2.92746 8.7073 2.92746 -0.064844 -0.013399 -0.064844 +In 8.7073 2.92746 2.92746 -0.013399 -0.064844 -0.064844 +In 2.92667 2.92667 2.92667 0.166232 0.166232 0.166232 +P 8.63547 8.63547 8.63547 0.555727 0.555727 0.555727 +P 10.11162 10.11162 10.11162 0.017583 0.017583 0.017583 +P 10.13707 7.34248 7.34248 -0.211208 -0.201417 -0.201417 +P 7.34248 10.13707 7.34248 -0.201417 -0.211208 -0.201417 +P 7.34248 7.34248 10.13707 -0.201417 -0.201417 -0.211208 +P 1.44993 10.2705 7.34137 -0.011586 -0.201158 0.015943 +P 1.44993 7.34137 10.2705 -0.011586 0.015943 -0.201158 +P 10.2705 1.44993 7.34137 -0.201158 -0.011586 0.015943 +P 10.2705 7.34137 1.44993 -0.201158 0.015943 -0.011586 +P 7.34137 1.44993 10.2705 0.015943 -0.011586 -0.201158 +P 7.34137 10.2705 1.44993 0.015943 -0.201158 -0.011586 +P 10.24694 10.24694 4.44006 -0.048762 -0.048762 -0.194992 +P 10.24694 4.44006 10.24694 -0.048762 -0.194992 -0.048762 +P 4.44006 10.24694 10.24694 -0.194992 -0.048762 -0.048762 +P 7.33936 7.33936 4.33352 -0.201043 -0.201043 0.322759 +P 7.33936 4.33352 7.33936 -0.201043 0.322759 -0.201043 +P 4.33352 7.33936 7.33936 0.322759 -0.201043 -0.201043 +P 1.48408 1.48408 10.21145 -0.228816 -0.228816 0.225262 +P 1.48408 10.21145 1.48408 -0.228816 0.225262 -0.228816 +P 10.21145 1.48408 1.48408 0.225262 -0.228816 -0.228816 +P 1.40592 7.31309 4.43958 0.174251 -0.014176 -0.188467 +P 1.40592 4.43958 7.31309 0.174251 -0.188467 -0.014176 +P 7.31309 1.40592 4.43958 -0.014176 0.174251 -0.188467 +P 4.43958 1.40592 7.31309 -0.188467 0.174251 -0.014176 +P 7.31309 4.43958 1.40592 -0.014176 -0.188467 0.174251 +P 4.43958 7.31309 1.40592 -0.188467 -0.014176 0.174251 +P 10.25477 4.33952 4.33952 0.018225 0.118751 0.118751 +P 4.33952 10.25477 4.33952 0.118751 0.018225 0.118751 +P 4.33952 4.33952 10.25477 0.118751 0.118751 0.018225 +P 1.47827 1.47827 4.38009 -0.137503 -0.137503 0.157907 +P 1.47827 4.38009 1.47827 -0.137503 0.157907 -0.137503 +P 4.38009 1.47827 1.47827 0.157907 -0.137503 -0.137503 +P 4.41336 4.41336 4.41336 -0.21135 -0.21135 -0.21135 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.84938783 stress="-11.60857 -0.63837 -0.63837 -0.63837 -11.60857 -0.63837 -0.63837 -0.63837 -11.60857" pbc="T T T" +In 11.66558 11.66558 8.82625 0.085576 0.085576 0.131212 +In 11.66558 8.82625 11.66558 0.085576 0.131212 0.085576 +In 8.82625 11.66558 11.66558 0.131212 0.085576 0.085576 +In -0.03801 8.78616 5.92088 0.085465 0.070146 -0.034981 +In -0.03801 5.92088 8.78616 0.085465 -0.034981 0.070146 +In 8.78616 -0.03801 5.92088 0.070146 0.085465 -0.034981 +In 8.78616 5.92088 -0.03801 0.070146 -0.034981 0.085465 +In 5.92088 -0.03801 8.78616 -0.034981 0.085465 0.070146 +In 5.92088 8.78616 -0.03801 -0.034981 0.070146 0.085465 +In 8.77298 5.78654 5.78654 -0.088366 0.166564 0.166564 +In 5.78654 8.77298 5.78654 0.166564 -0.088366 0.166564 +In 5.78654 5.78654 8.77298 0.166564 0.166564 -0.088366 +In 2.91233 8.80688 8.80688 -0.011372 0.052706 0.052706 +In 8.80688 2.91233 8.80688 0.052706 -0.011372 0.052706 +In 8.80688 8.80688 2.91233 0.052706 0.052706 -0.011372 +In 2.94771 11.6931 11.6931 -0.192167 0.109114 0.109114 +In 11.6931 2.94771 11.6931 0.109114 -0.192167 0.109114 +In 11.6931 11.6931 2.94771 0.109114 0.109114 -0.192167 +In 2.90354 -0.00045 5.86607 0.130507 0.010656 -0.133287 +In -0.00045 2.90354 5.86607 0.010656 0.130507 -0.133287 +In 2.90354 5.86607 -0.00045 0.130507 -0.133287 0.010656 +In -0.00045 5.86607 2.90354 0.010656 -0.133287 0.130507 +In 5.86607 2.90354 -0.00045 -0.133287 0.130507 0.010656 +In 5.86607 -0.00045 2.90354 -0.133287 0.010656 0.130507 +In 2.91971 5.84388 5.84388 -0.137265 0.151709 0.151709 +In 5.84388 2.91971 5.84388 0.151709 -0.137265 0.151709 +In 5.84388 5.84388 2.91971 0.151709 0.151709 -0.137265 +In 2.92733 2.92733 8.7072 -0.065011 -0.065011 -0.006677 +In 2.92733 8.7072 2.92733 -0.065011 -0.006677 -0.065011 +In 8.7072 2.92733 2.92733 -0.006677 -0.065011 -0.065011 +In 2.92708 2.92708 2.92708 0.15995 0.15995 0.15995 +P 8.63699 8.63699 8.63699 0.544552 0.544552 0.544552 +P 10.11174 10.11174 10.11174 0.02064 0.02064 0.02064 +P 10.13649 7.34195 7.34195 -0.203496 -0.193976 -0.193976 +P 7.34195 10.13649 7.34195 -0.193976 -0.203496 -0.193976 +P 7.34195 7.34195 10.13649 -0.193976 -0.193976 -0.203496 +P 1.44988 10.27001 7.34141 -0.009941 -0.193759 0.015036 +P 1.44988 7.34141 10.27001 -0.009941 0.015036 -0.193759 +P 10.27001 1.44988 7.34141 -0.193759 -0.009941 0.015036 +P 10.27001 7.34141 1.44988 -0.193759 0.015036 -0.009941 +P 7.34141 1.44988 10.27001 0.015036 -0.009941 -0.193759 +P 7.34141 10.27001 1.44988 0.015036 -0.193759 -0.009941 +P 10.24682 10.24682 4.43962 -0.045335 -0.045335 -0.192597 +P 10.24682 4.43962 10.24682 -0.045335 -0.192597 -0.045335 +P 4.43962 10.24682 10.24682 -0.192597 -0.045335 -0.045335 +P 7.33887 7.33887 4.33426 -0.194166 -0.194166 0.313534 +P 7.33887 4.33426 7.33887 -0.194166 0.313534 -0.194166 +P 4.33426 7.33887 7.33887 0.313534 -0.194166 -0.194166 +P 1.48357 1.48357 10.212 -0.222336 -0.222336 0.21977 +P 1.48357 10.212 1.48357 -0.222336 0.21977 -0.222336 +P 10.212 1.48357 1.48357 0.21977 -0.222336 -0.222336 +P 1.40631 7.31305 4.43915 0.16939 -0.0123 -0.184751 +P 1.40631 4.43915 7.31305 0.16939 -0.184751 -0.0123 +P 7.31305 1.40631 4.43915 -0.0123 0.16939 -0.184751 +P 4.43915 1.40631 7.31305 -0.184751 0.16939 -0.0123 +P 7.31305 4.43915 1.40631 -0.0123 -0.184751 0.16939 +P 4.43915 7.31305 1.40631 -0.184751 -0.0123 0.16939 +P 10.25483 4.33978 4.33978 0.013622 0.11705 0.11705 +P 4.33978 10.25483 4.33978 0.11705 0.013622 0.11705 +P 4.33978 4.33978 10.25483 0.11705 0.11705 0.013622 +P 1.47795 1.47795 4.38049 -0.133617 -0.133617 0.151561 +P 1.47795 4.38049 1.47795 -0.133617 0.151561 -0.133617 +P 4.38049 1.47795 1.47795 0.151561 -0.133617 -0.133617 +P 4.41285 4.41285 4.41285 -0.203824 -0.203824 -0.203824 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.87112758 stress="-11.63082 -0.51045 -0.51045 -0.51045 -11.63082 -0.51045 -0.51045 -0.51045 -11.63082" pbc="T T T" +In 11.66611 11.66611 8.82696 0.080149 0.080149 0.120248 +In 11.66611 8.82696 11.66611 0.080149 0.120248 0.080149 +In 8.82696 11.66611 11.66611 0.120248 0.080149 0.080149 +In -0.03766 8.7865 5.92079 0.078425 0.061155 -0.03841 +In -0.03766 5.92079 8.7865 0.078425 -0.03841 0.061155 +In 8.7865 -0.03766 5.92079 0.061155 0.078425 -0.03841 +In 8.7865 5.92079 -0.03766 0.061155 -0.03841 0.078425 +In 5.92079 -0.03766 8.7865 -0.03841 0.078425 0.061155 +In 5.92079 8.7865 -0.03766 -0.03841 0.061155 0.078425 +In 8.77252 5.78725 5.78725 -0.088305 0.158832 0.158832 +In 5.78725 8.77252 5.78725 0.158832 -0.088305 0.158832 +In 5.78725 5.78725 8.77252 0.158832 0.158832 -0.088305 +In 2.9122 8.80722 8.80722 -0.002244 0.040462 0.040462 +In 8.80722 2.9122 8.80722 0.040462 -0.002244 0.040462 +In 8.80722 8.80722 2.9122 0.040462 0.040462 -0.002244 +In 2.94681 11.69363 11.69363 -0.181979 0.10384 0.10384 +In 11.69363 2.94681 11.69363 0.10384 -0.181979 0.10384 +In 11.69363 11.69363 2.94681 0.10384 0.10384 -0.181979 +In 2.90416 -0.00039 5.86542 0.123373 0.005645 -0.124105 +In -0.00039 2.90416 5.86542 0.005645 0.123373 -0.124105 +In 2.90416 5.86542 -0.00039 0.123373 -0.124105 0.005645 +In -0.00039 5.86542 2.90416 0.005645 -0.124105 0.123373 +In 5.86542 2.90416 -0.00039 -0.124105 0.123373 0.005645 +In 5.86542 -0.00039 2.90416 -0.124105 0.005645 0.123373 +In 2.91896 5.84462 5.84462 -0.125421 0.140747 0.140747 +In 5.84462 2.91896 5.84462 0.140747 -0.125421 0.140747 +In 5.84462 5.84462 2.91896 0.140747 0.140747 -0.125421 +In 2.92706 2.92706 8.70701 -0.065367 -0.065367 0.006358 +In 2.92706 8.70701 2.92706 -0.065367 0.006358 -0.065367 +In 8.70701 2.92706 2.92706 0.006358 -0.065367 -0.065367 +In 2.92789 2.92789 2.92789 0.147526 0.147526 0.147526 +P 8.64004 8.64004 8.64004 0.522206 0.522206 0.522206 +P 10.11199 10.11199 10.11199 0.026448 0.026448 0.026448 +P 10.13535 7.34089 7.34089 -0.187772 -0.179017 -0.179017 +P 7.34089 10.13535 7.34089 -0.179017 -0.187772 -0.179017 +P 7.34089 7.34089 10.13535 -0.179017 -0.179017 -0.187772 +P 1.44978 10.26903 7.34151 -0.006686 -0.179088 0.013206 +P 1.44978 7.34151 10.26903 -0.006686 0.013206 -0.179088 +P 10.26903 1.44978 7.34151 -0.179088 -0.006686 0.013206 +P 10.26903 7.34151 1.44978 -0.179088 0.013206 -0.006686 +P 7.34151 1.44978 10.26903 0.013206 -0.006686 -0.179088 +P 7.34151 10.26903 1.44978 0.013206 -0.179088 -0.006686 +P 10.24656 10.24656 4.43873 -0.03855 -0.03855 -0.187817 +P 10.24656 4.43873 10.24656 -0.03855 -0.187817 -0.03855 +P 4.43873 10.24656 10.24656 -0.187817 -0.03855 -0.03855 +P 7.3379 7.3379 4.33573 -0.180615 -0.180615 0.295231 +P 7.3379 4.33573 7.3379 -0.180615 0.295231 -0.180615 +P 4.33573 7.3379 7.3379 0.295231 -0.180615 -0.180615 +P 1.48256 1.48256 10.21309 -0.20948 -0.20948 0.208837 +P 1.48256 10.21309 1.48256 -0.20948 0.208837 -0.20948 +P 10.21309 1.48256 1.48256 0.208837 -0.20948 -0.20948 +P 1.40708 7.31298 4.43828 0.159735 -0.0086 -0.177388 +P 1.40708 4.43828 7.31298 0.159735 -0.177388 -0.0086 +P 7.31298 1.40708 4.43828 -0.0086 0.159735 -0.177388 +P 4.43828 1.40708 7.31298 -0.177388 0.159735 -0.0086 +P 7.31298 4.43828 1.40708 -0.0086 -0.177388 0.159735 +P 4.43828 7.31298 1.40708 -0.177388 -0.0086 0.159735 +P 10.25495 4.34029 4.34029 0.00455 0.113678 0.113678 +P 4.34029 10.25495 4.34029 0.113678 0.00455 0.113678 +P 4.34029 4.34029 10.25495 0.113678 0.113678 0.00455 +P 1.47731 1.47731 4.38128 -0.125946 -0.125946 0.138967 +P 1.47731 4.38128 1.47731 -0.125946 0.138967 -0.125946 +P 4.38128 1.47731 1.47731 0.138967 -0.125946 -0.125946 +P 4.41184 4.41184 4.41184 -0.188819 -0.188819 -0.188819 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.91058791 stress="-11.66697 -0.25457 -0.25457 -0.25457 -11.66697 -0.25457 -0.25457 -0.25457 -11.66697" pbc="T T T" +In 11.66716 11.66716 8.82838 0.069379 0.069379 0.098216 +In 11.66716 8.82838 11.66716 0.069379 0.098216 0.069379 +In 8.82838 11.66716 11.66716 0.098216 0.069379 0.069379 +In -0.03696 8.78717 5.92062 0.064391 0.043216 -0.045366 +In -0.03696 5.92062 8.78717 0.064391 -0.045366 0.043216 +In 8.78717 -0.03696 5.92062 0.043216 0.064391 -0.045366 +In 8.78717 5.92062 -0.03696 0.043216 -0.045366 0.064391 +In 5.92062 -0.03696 8.78717 -0.045366 0.064391 0.043216 +In 5.92062 8.78717 -0.03696 -0.045366 0.043216 0.064391 +In 8.7716 5.78867 5.78867 -0.088529 0.143423 0.143423 +In 5.78867 8.7716 5.78867 0.143423 -0.088529 0.143423 +In 5.78867 5.78867 8.7716 0.143423 0.143423 -0.088529 +In 2.91194 8.80788 8.80788 0.015654 0.016297 0.016297 +In 8.80788 2.91194 8.80788 0.016297 0.015654 0.016297 +In 8.80788 8.80788 2.91194 0.016297 0.016297 0.015654 +In 2.94503 11.6947 11.6947 -0.161613 0.093354 0.093354 +In 11.6947 2.94503 11.6947 0.093354 -0.161613 0.093354 +In 11.6947 11.6947 2.94503 0.093354 0.093354 -0.161613 +In 2.9054 -0.00029 5.86412 0.109238 -0.004211 -0.105941 +In -0.00029 2.9054 5.86412 -0.004211 0.109238 -0.105941 +In 2.9054 5.86412 -0.00029 0.109238 -0.105941 -0.004211 +In -0.00029 5.86412 2.9054 -0.004211 -0.105941 0.109238 +In 5.86412 2.9054 -0.00029 -0.105941 0.109238 -0.004211 +In 5.86412 -0.00029 2.9054 -0.105941 -0.004211 0.109238 +In 2.91746 5.8461 5.8461 -0.102082 0.119115 0.119115 +In 5.8461 2.91746 5.8461 0.119115 -0.102082 0.119115 +In 5.8461 5.8461 2.91746 0.119115 0.119115 -0.102082 +In 2.92651 2.92651 8.70663 -0.066121 -0.066121 0.03212 +In 2.92651 8.70663 2.92651 -0.066121 0.03212 -0.066121 +In 8.70663 2.92651 2.92651 0.03212 -0.066121 -0.066121 +In 2.92953 2.92953 2.92953 0.122636 0.122636 0.122636 +P 8.64612 8.64612 8.64612 0.476526 0.476526 0.476526 +P 10.1125 10.1125 10.1125 0.038223 0.038223 0.038223 +P 10.13305 7.33878 7.33878 -0.156111 -0.148513 -0.148513 +P 7.33878 10.13305 7.33878 -0.148513 -0.156111 -0.148513 +P 7.33878 7.33878 10.13305 -0.148513 -0.148513 -0.156111 +P 1.44957 10.26706 7.34169 -0.000266 -0.149783 0.009645 +P 1.44957 7.34169 10.26706 -0.000266 0.009645 -0.149783 +P 10.26706 1.44957 7.34169 -0.149783 -0.000266 0.009645 +P 10.26706 7.34169 1.44957 -0.149783 0.009645 -0.000266 +P 7.34169 1.44957 10.26706 0.009645 -0.000266 -0.149783 +P 7.34169 10.26706 1.44957 0.009645 -0.149783 -0.000266 +P 10.24605 10.24605 4.43695 -0.024956 -0.024956 -0.178203 +P 10.24605 4.43695 10.24605 -0.024956 -0.178203 -0.024956 +P 4.43695 10.24605 10.24605 -0.178203 -0.024956 -0.024956 +P 7.33594 7.33594 4.33867 -0.153821 -0.153821 0.258688 +P 7.33594 4.33867 7.33594 -0.153821 0.258688 -0.153821 +P 4.33867 7.33594 7.33594 0.258688 -0.153821 -0.153821 +P 1.48053 1.48053 10.21528 -0.183831 -0.183831 0.187047 +P 1.48053 10.21528 1.48053 -0.183831 0.187047 -0.183831 +P 10.21528 1.48053 1.48053 0.187047 -0.183831 -0.183831 +P 1.40863 7.31283 4.43654 0.140397 -0.001307 -0.162684 +P 1.40863 4.43654 7.31283 0.140397 -0.162684 -0.001307 +P 7.31283 1.40863 4.43654 -0.001307 0.140397 -0.162684 +P 4.43654 1.40863 7.31283 -0.162684 0.140397 -0.001307 +P 7.31283 4.43654 1.40863 -0.001307 -0.162684 0.140397 +P 4.43654 7.31283 1.40863 -0.162684 -0.001307 0.140397 +P 10.2552 4.34132 4.34132 -0.01359 0.106919 0.106919 +P 4.34132 10.2552 4.34132 0.106919 -0.01359 0.106919 +P 4.34132 4.34132 10.2552 0.106919 0.106919 -0.01359 +P 1.47602 1.47602 4.38286 -0.110784 -0.110784 0.113904 +P 1.47602 4.38286 1.47602 -0.110784 0.113904 -0.110784 +P 4.38286 1.47602 1.47602 0.113904 -0.110784 -0.110784 +P 4.40981 4.40981 4.40981 -0.158467 -0.158467 -0.158467 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61530948 stress="-14.44465 -1.40197 -1.40197 -1.40197 -14.44465 -1.40197 -1.40197 -1.40197 -14.44465" pbc="T T T" +In 11.58059 11.58059 8.78681 0.035826 0.035826 0.028414 +In 11.58059 8.78681 11.58059 0.035826 0.028414 0.035826 +In 8.78681 11.58059 11.58059 0.028414 0.035826 0.035826 +In 0.03621 8.81391 5.86675 -0.018162 0.012071 0.006485 +In 0.03621 5.86675 8.81391 -0.018162 0.006485 0.012071 +In 8.81391 0.03621 5.86675 0.012071 -0.018162 0.006485 +In 8.81391 5.86675 0.03621 0.012071 0.006485 -0.018162 +In 5.86675 0.03621 8.81391 0.006485 -0.018162 0.012071 +In 5.86675 8.81391 0.03621 0.006485 0.012071 -0.018162 +In 8.80938 5.89949 5.89949 -0.020563 -0.061561 -0.061561 +In 5.89949 8.80938 5.89949 -0.061561 -0.020563 -0.061561 +In 5.89949 5.89949 8.80938 -0.061561 -0.061561 -0.020563 +In 2.93842 8.78422 8.78422 0.014668 -0.00869 -0.00869 +In 8.78422 2.93842 8.78422 -0.00869 0.014668 -0.00869 +In 8.78422 8.78422 2.93842 -0.00869 -0.00869 0.014668 +In 2.90455 11.70142 11.70142 -0.048282 -0.006632 -0.006632 +In 11.70142 2.90455 11.70142 -0.006632 -0.048282 -0.006632 +In 11.70142 11.70142 2.90455 -0.006632 -0.006632 -0.048282 +In 2.93406 0.00761 5.84883 0.001706 0.021502 -0.017399 +In 0.00761 2.93406 5.84883 0.021502 0.001706 -0.017399 +In 2.93406 5.84883 0.00761 0.001706 -0.017399 0.021502 +In 0.00761 5.84883 2.93406 0.021502 -0.017399 0.001706 +In 5.84883 2.93406 0.00761 -0.017399 0.001706 0.021502 +In 5.84883 0.00761 2.93406 -0.017399 0.021502 0.001706 +In 2.93965 5.8652 5.8652 0.020482 -0.001808 -0.001808 +In 5.8652 2.93965 5.8652 -0.001808 0.020482 -0.001808 +In 5.8652 5.8652 2.93965 -0.001808 -0.001808 0.020482 +In 2.89771 2.89771 8.79523 -0.007697 -0.007697 0.014968 +In 2.89771 8.79523 2.89771 -0.007697 0.014968 -0.007697 +In 8.79523 2.89771 2.89771 0.014968 -0.007697 -0.007697 +In 2.93067 2.93067 2.93067 -0.032659 -0.032659 -0.032659 +P 8.36922 8.36922 8.36922 0.035101 0.035101 0.035101 +P 9.9529 9.9529 9.9529 0.029502 0.029502 0.029502 +P 10.24989 7.39908 7.39908 -0.067926 -0.009909 -0.009909 +P 7.39908 10.24989 7.39908 -0.009909 -0.067926 -0.009909 +P 7.39908 7.39908 10.24989 -0.009909 -0.009909 -0.067926 +P 1.48369 10.26401 7.33079 -0.00756 -0.010482 0.014643 +P 1.48369 7.33079 10.26401 -0.00756 0.014643 -0.010482 +P 10.26401 1.48369 7.33079 -0.010482 -0.00756 0.014643 +P 10.26401 7.33079 1.48369 -0.010482 0.014643 -0.00756 +P 7.33079 1.48369 10.26401 0.014643 -0.00756 -0.010482 +P 7.33079 10.26401 1.48369 0.014643 -0.010482 -0.00756 +P 10.25029 10.25029 4.40154 0.006395 0.006395 0.002794 +P 10.25029 4.40154 10.25029 0.006395 0.002794 0.006395 +P 4.40154 10.25029 10.25029 0.002794 0.006395 0.006395 +P 7.32736 7.32736 4.41293 0.026213 0.026213 0.025277 +P 7.32736 4.41293 7.32736 0.026213 0.025277 0.026213 +P 4.41293 7.32736 7.32736 0.025277 0.026213 0.026213 +P 1.39201 1.39201 10.2155 0.040405 0.040405 0.003062 +P 1.39201 10.2155 1.39201 0.040405 0.003062 0.040405 +P 10.2155 1.39201 1.39201 0.003062 0.040405 0.040405 +P 1.4643 7.32064 4.39836 0.012655 -0.030132 -1.4e-5 +P 1.4643 4.39836 7.32064 0.012655 -1.4e-5 -0.030132 +P 7.32064 1.4643 4.39836 -0.030132 0.012655 -1.4e-5 +P 4.39836 1.4643 7.32064 -1.4e-5 0.012655 -0.030132 +P 7.32064 4.39836 1.4643 -0.030132 -1.4e-5 0.012655 +P 4.39836 7.32064 1.4643 -1.4e-5 -0.030132 0.012655 +P 10.23668 4.39381 4.39381 -0.018366 -0.008155 -0.008155 +P 4.39381 10.23668 4.39381 -0.008155 -0.018366 -0.008155 +P 4.39381 4.39381 10.23668 -0.008155 -0.008155 -0.018366 +P 1.45779 1.45779 4.38037 0.011249 0.011249 -0.011693 +P 1.45779 4.38037 1.45779 0.011249 -0.011693 0.011249 +P 4.38037 1.45779 1.45779 -0.011693 0.011249 0.011249 +P 4.39307 4.39307 4.39307 0.023319 0.023319 0.023319 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.97358866 stress="-11.72329 0.24825 0.24825 0.24825 -11.72329 0.24825 0.24825 0.24825 -11.72329" pbc="T T T" +In 11.66926 11.66926 8.83122 0.047883 0.047883 0.053539 +In 11.66926 8.83122 11.66926 0.047883 0.053539 0.047883 +In 8.83122 11.66926 11.66926 0.053539 0.047883 0.047883 +In -0.03556 8.78853 5.92026 0.036466 0.007214 -0.059544 +In -0.03556 5.92026 8.78853 0.036466 -0.059544 0.007214 +In 8.78853 -0.03556 5.92026 0.007214 0.036466 -0.059544 +In 8.78853 5.92026 -0.03556 0.007214 -0.059544 0.036466 +In 5.92026 -0.03556 8.78853 -0.059544 0.036466 0.007214 +In 5.92026 8.78853 -0.03556 -0.059544 0.007214 0.036466 +In 8.76975 5.79149 5.79149 -0.090349 0.11294 0.11294 +In 5.79149 8.76975 5.79149 0.11294 -0.090349 0.11294 +In 5.79149 5.79149 8.76975 0.11294 0.11294 -0.090349 +In 2.91142 8.80922 8.80922 0.049989 -0.030794 -0.030794 +In 8.80922 2.91142 8.80922 -0.030794 0.049989 -0.030794 +In 8.80922 8.80922 2.91142 -0.030794 -0.030794 0.049989 +In 2.94146 11.69684 11.69684 -0.121115 0.072804 0.072804 +In 11.69684 2.94146 11.69684 0.072804 -0.121115 0.072804 +In 11.69684 11.69684 2.94146 0.072804 0.072804 -0.121115 +In 2.90788 -7.0e-5 5.86152 0.081616 -0.023258 -0.070479 +In -7.0e-5 2.90788 5.86152 -0.023258 0.081616 -0.070479 +In 2.90788 5.86152 -7.0e-5 0.081616 -0.070479 -0.023258 +In -7.0e-5 5.86152 2.90788 -0.023258 -0.070479 0.081616 +In 5.86152 2.90788 -7.0e-5 -0.070479 0.081616 -0.023258 +In 5.86152 -7.0e-5 2.90788 -0.070479 -0.023258 0.081616 +In 2.91446 5.84906 5.84906 -0.056419 0.076594 0.076594 +In 5.84906 2.91446 5.84906 0.076594 -0.056419 0.076594 +In 5.84906 5.84906 2.91446 0.076594 0.076594 -0.056419 +In 2.92543 2.92543 8.70586 -0.067476 -0.067476 0.082129 +In 2.92543 8.70586 2.92543 -0.067476 0.082129 -0.067476 +In 8.70586 2.92543 2.92543 0.082129 -0.067476 -0.067476 +In 2.93279 2.93279 2.93279 0.072369 0.072369 0.072369 +P 8.65829 8.65829 8.65829 0.382288 0.382288 0.382288 +P 10.1135 10.1135 10.1135 0.061952 0.061952 0.061952 +P 10.12845 7.33455 7.33455 -0.091366 -0.085563 -0.085563 +P 7.33455 10.12845 7.33455 -0.085563 -0.091366 -0.085563 +P 7.33455 7.33455 10.12845 -0.085563 -0.085563 -0.091366 +P 1.44915 10.26312 7.34205 0.012324 -0.091559 0.002973 +P 1.44915 7.34205 10.26312 0.012324 0.002973 -0.091559 +P 10.26312 1.44915 7.34205 -0.091559 0.012324 0.002973 +P 10.26312 7.34205 1.44915 -0.091559 0.002973 0.012324 +P 7.34205 1.44915 10.26312 0.002973 0.012324 -0.091559 +P 7.34205 10.26312 1.44915 0.002973 -0.091559 0.012324 +P 10.24503 10.24503 4.43338 0.002321 0.002321 -0.158798 +P 10.24503 4.43338 10.24503 0.002321 -0.158798 0.002321 +P 4.43338 10.24503 10.24503 -0.158798 0.002321 0.002321 +P 7.33203 7.33203 4.34455 -0.101571 -0.101571 0.186221 +P 7.33203 4.34455 7.33203 -0.101571 0.186221 -0.101571 +P 4.34455 7.33203 7.33203 0.186221 -0.101571 -0.101571 +P 1.47647 1.47647 10.21964 -0.132951 -0.132951 0.144046 +P 1.47647 10.21964 1.47647 -0.132951 0.144046 -0.132951 +P 10.21964 1.47647 1.47647 0.144046 -0.132951 -0.132951 +P 1.41173 7.31253 4.43306 0.101833 0.012865 -0.133367 +P 1.41173 4.43306 7.31253 0.101833 -0.133367 0.012865 +P 7.31253 1.41173 4.43306 0.012865 0.101833 -0.133367 +P 4.43306 1.41173 7.31253 -0.133367 0.101833 0.012865 +P 7.31253 4.43306 1.41173 0.012865 -0.133367 0.101833 +P 4.43306 7.31253 1.41173 -0.133367 0.012865 0.101833 +P 10.2557 4.34337 4.34337 -0.049546 0.093455 0.093455 +P 4.34337 10.2557 4.34337 0.093455 -0.049546 0.093455 +P 4.34337 4.34337 10.2557 0.093455 0.093455 -0.049546 +P 1.47345 1.47345 4.38602 -0.081146 -0.081146 0.064448 +P 1.47345 4.38602 1.47345 -0.081146 0.064448 -0.081146 +P 4.38602 1.47345 1.47345 0.064448 -0.081146 -0.081146 +P 4.40575 4.40575 4.40575 -0.096545 -0.096545 -0.096545 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03613454 stress="-11.70389 1.23779 1.23779 1.23779 -11.70389 1.23779 1.23779 1.23779 -11.70389" pbc="T T T" +In 11.67345 11.67345 8.8369 0.004731 0.004731 -0.039393 +In 11.67345 8.8369 11.67345 0.004731 -0.039393 0.004731 +In 8.8369 11.67345 11.67345 -0.039393 0.004731 0.004731 +In -0.03277 8.79124 5.91955 -0.020862 -0.066139 -0.089104 +In -0.03277 5.91955 8.79124 -0.020862 -0.089104 -0.066139 +In 8.79124 -0.03277 5.91955 -0.066139 -0.020862 -0.089104 +In 8.79124 5.91955 -0.03277 -0.066139 -0.089104 -0.020862 +In 5.91955 -0.03277 8.79124 -0.089104 -0.020862 -0.066139 +In 5.91955 8.79124 -0.03277 -0.089104 -0.066139 -0.020862 +In 8.76605 5.79715 5.79715 -0.095267 0.048328 0.048328 +In 5.79715 8.76605 5.79715 0.048328 -0.095267 0.048328 +In 5.79715 5.79715 8.76605 0.048328 0.048328 -0.095267 +In 2.91037 8.81189 8.81189 0.115276 -0.122132 -0.122132 +In 8.81189 2.91037 8.81189 -0.122132 0.115276 -0.122132 +In 8.81189 8.81189 2.91037 -0.122132 -0.122132 0.115276 +In 2.93431 11.70111 11.70111 -0.03743 0.031947 0.031947 +In 11.70111 2.93431 11.70111 0.031947 -0.03743 0.031947 +In 11.70111 11.70111 2.93431 0.031947 0.031947 -0.03743 +In 2.91283 0.00036 5.85633 0.027333 -0.058937 -0.000145 +In 0.00036 2.91283 5.85633 -0.058937 0.027333 -0.000145 +In 2.91283 5.85633 0.00036 0.027333 -0.000145 -0.058937 +In 0.00036 5.85633 2.91283 -0.058937 -0.000145 0.027333 +In 5.85633 2.91283 0.00036 -0.000145 0.027333 -0.058937 +In 5.85633 0.00036 2.91283 -0.000145 -0.058937 0.027333 +In 2.90847 5.85498 5.85498 0.031658 -0.005774 -0.005774 +In 5.85498 2.90847 5.85498 -0.005774 0.031658 -0.005774 +In 5.85498 5.85498 2.90847 -0.005774 -0.005774 0.031658 +In 2.92325 2.92325 8.70432 -0.069097 -0.069097 0.18076 +In 2.92325 8.70432 2.92325 -0.069097 0.18076 -0.069097 +In 8.70432 2.92325 2.92325 0.18076 -0.069097 -0.069097 +In 2.93933 2.93933 2.93933 -0.034775 -0.034775 -0.034775 +P 8.68264 8.68264 8.68264 0.188198 0.188198 0.188198 +P 10.11552 10.11552 10.11552 0.109807 0.109807 0.109807 +P 10.11926 7.3261 7.3261 0.046118 0.046345 0.046345 +P 7.3261 10.11926 7.3261 0.046345 0.046118 0.046345 +P 7.3261 7.3261 10.11926 0.046345 0.046345 0.046118 +P 1.44832 10.25525 7.34278 0.036698 0.024296 -0.008459 +P 1.44832 7.34278 10.25525 0.036698 -0.008459 0.024296 +P 10.25525 1.44832 7.34278 0.024296 0.036698 -0.008459 +P 10.25525 7.34278 1.44832 0.024296 -0.008459 0.036698 +P 7.34278 1.44832 10.25525 -0.008459 0.036698 0.024296 +P 7.34278 10.25525 1.44832 -0.008459 0.024296 0.036698 +P 10.24298 10.24298 4.42626 0.057776 0.057776 -0.118567 +P 10.24298 4.42626 10.24298 0.057776 -0.118567 0.057776 +P 4.42626 10.24298 10.24298 -0.118567 0.057776 0.057776 +P 7.32421 7.32421 4.35631 -0.001798 -0.001798 0.042816 +P 7.32421 4.35631 7.32421 -0.001798 0.042816 -0.001798 +P 4.35631 7.32421 7.32421 0.042816 -0.001798 -0.001798 +P 1.46837 1.46837 10.22838 -0.032152 -0.032152 0.05995 +P 1.46837 10.22838 1.46837 -0.032152 0.05995 -0.032152 +P 10.22838 1.46837 1.46837 0.05995 -0.032152 -0.032152 +P 1.41793 7.31193 4.4261 0.024821 0.039828 -0.074738 +P 1.41793 4.4261 7.31193 0.024821 -0.074738 0.039828 +P 7.31193 1.41793 4.4261 0.039828 0.024821 -0.074738 +P 4.4261 1.41793 7.31193 -0.074738 0.024821 0.039828 +P 7.31193 4.4261 1.41793 0.039828 -0.074738 0.024821 +P 4.4261 7.31193 1.41793 -0.074738 0.039828 0.024821 +P 10.25669 4.34749 4.34749 -0.120956 0.066716 0.066716 +P 4.34749 10.25669 4.34749 0.066716 -0.120956 0.066716 +P 4.34749 4.34749 10.25669 0.066716 0.066716 -0.120956 +P 1.46831 1.46831 4.39234 -0.024204 -0.024204 -0.03199 +P 1.46831 4.39234 1.46831 -0.024204 -0.03199 -0.024204 +P 4.39234 1.46831 1.46831 -0.03199 -0.024204 -0.024204 +P 4.39763 4.39763 4.39763 0.033235 0.033235 0.033235 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03860542 stress="-11.67843 1.47252 1.47252 1.47252 -11.67843 1.47252 1.47252 1.47252 -11.67843" pbc="T T T" +In 11.67447 11.67447 8.83827 -0.00563 -0.00563 -0.062557 +In 11.67447 8.83827 11.67447 -0.00563 -0.062557 -0.00563 +In 8.83827 11.67447 11.67447 -0.062557 -0.00563 -0.00563 +In -0.03209 8.7919 5.91938 -0.034991 -0.084093 -0.096447 +In -0.03209 5.91938 8.7919 -0.034991 -0.096447 -0.084093 +In 8.7919 -0.03209 5.91938 -0.084093 -0.034991 -0.096447 +In 8.7919 5.91938 -0.03209 -0.084093 -0.096447 -0.034991 +In 5.91938 -0.03209 8.7919 -0.096447 -0.034991 -0.084093 +In 5.91938 8.7919 -0.03209 -0.096447 -0.084093 -0.034991 +In 8.76516 5.79851 5.79851 -0.09667 0.032019 0.032019 +In 5.79851 8.76516 5.79851 0.032019 -0.09667 0.032019 +In 5.79851 5.79851 8.76516 0.032019 0.032019 -0.09667 +In 2.91012 8.81253 8.81253 0.130387 -0.143586 -0.143586 +In 8.81253 2.91012 8.81253 -0.143586 0.130387 -0.143586 +In 8.81253 8.81253 2.91012 -0.143586 -0.143586 0.130387 +In 2.93259 11.70214 11.70214 -0.016959 0.022294 0.022294 +In 11.70214 2.93259 11.70214 0.022294 -0.016959 0.022294 +In 11.70214 11.70214 2.93259 0.022294 0.022294 -0.016959 +In 2.91403 0.00047 5.85508 0.014554 -0.067087 0.016647 +In 0.00047 2.91403 5.85508 -0.067087 0.014554 0.016647 +In 2.91403 5.85508 0.00047 0.014554 0.016647 -0.067087 +In 0.00047 5.85508 2.91403 -0.067087 0.016647 0.014554 +In 5.85508 2.91403 0.00047 0.016647 0.014554 -0.067087 +In 5.85508 0.00047 2.91403 0.016647 -0.067087 0.014554 +In 2.90703 5.85641 5.85641 0.052159 -0.025053 -0.025053 +In 5.85641 2.90703 5.85641 -0.025053 0.052159 -0.025053 +In 5.85641 5.85641 2.90703 -0.025053 -0.025053 0.052159 +In 2.92273 2.92273 8.70395 -0.069271 -0.069271 0.204265 +In 2.92273 8.70395 2.92273 -0.069271 0.204265 -0.069271 +In 8.70395 2.92273 2.92273 0.204265 -0.069271 -0.069271 +In 2.9409 2.9409 2.9409 -0.06182 -0.06182 -0.06182 +P 8.6885 8.6885 8.6885 0.141022 0.141022 0.141022 +P 10.116 10.116 10.116 0.121509 0.121509 0.121509 +P 10.11705 7.32406 7.32406 0.080769 0.078995 0.078995 +P 7.32406 10.11705 7.32406 0.078995 0.080769 0.078995 +P 7.32406 7.32406 10.11705 0.078995 0.078995 0.080769 +P 1.44812 10.25335 7.34295 0.042405 0.05201 -0.010825 +P 1.44812 7.34295 10.25335 0.042405 -0.010825 0.05201 +P 10.25335 1.44812 7.34295 0.05201 0.042405 -0.010825 +P 10.25335 7.34295 1.44812 0.05201 -0.010825 0.042405 +P 7.34295 1.44812 10.25335 -0.010825 0.042405 0.05201 +P 7.34295 10.25335 1.44812 -0.010825 0.05201 0.042405 +P 10.24249 10.24249 4.42455 0.071293 0.071293 -0.108634 +P 10.24249 4.42455 10.24249 0.071293 -0.108634 0.071293 +P 4.42455 10.24249 10.24249 -0.108634 0.071293 0.071293 +P 7.32233 7.32233 4.35915 0.021263 0.021263 0.008592 +P 7.32233 4.35915 7.32233 0.021263 0.008592 0.021263 +P 4.35915 7.32233 7.32233 0.008592 0.021263 0.021263 +P 1.46641 1.46641 10.23048 -0.008105 -0.008105 0.040118 +P 1.46641 10.23048 1.46641 -0.008105 0.040118 -0.008105 +P 10.23048 1.46641 1.46641 0.040118 -0.008105 -0.008105 +P 1.41942 7.31178 4.42442 0.006315 0.046028 -0.060621 +P 1.41942 4.42442 7.31178 0.006315 -0.060621 0.046028 +P 7.31178 1.41942 4.42442 0.046028 0.006315 -0.060621 +P 4.42442 1.41942 7.31178 -0.060621 0.006315 0.046028 +P 7.31178 4.42442 1.41942 0.046028 -0.060621 0.006315 +P 4.42442 7.31178 1.41942 -0.060621 0.046028 0.006315 +P 10.25693 4.34848 4.34848 -0.138053 0.060294 0.060294 +P 4.34848 10.25693 4.34848 0.060294 -0.138053 0.060294 +P 4.34848 4.34848 10.25693 0.060294 0.060294 -0.138053 +P 1.46707 1.46707 4.39386 -0.010958 -0.010958 -0.054719 +P 1.46707 4.39386 1.46707 -0.010958 -0.054719 -0.010958 +P 4.39386 1.46707 1.46707 -0.054719 -0.010958 -0.010958 +P 4.39567 4.39567 4.39567 0.065691 0.065691 0.065691 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.05395832 stress="-11.6794 1.38805 1.38805 1.38805 -11.6794 1.38805 1.38805 1.38805 -11.6794" pbc="T T T" +In 11.67473 11.67473 8.83768 -0.00145 -0.00145 -0.0685 +In 11.67473 8.83768 11.67473 -0.00145 -0.0685 -0.00145 +In 8.83768 11.67473 11.67473 -0.0685 -0.00145 -0.00145 +In -0.03245 8.79068 5.91766 -0.029891 -0.069244 -0.090224 +In -0.03245 5.91766 8.79068 -0.029891 -0.090224 -0.069244 +In 8.79068 -0.03245 5.91766 -0.069244 -0.029891 -0.090224 +In 8.79068 5.91766 -0.03245 -0.069244 -0.090224 -0.029891 +In 5.91766 -0.03245 8.79068 -0.090224 -0.029891 -0.069244 +In 5.91766 8.79068 -0.03245 -0.090224 -0.069244 -0.029891 +In 8.76318 5.79954 5.79954 -0.082884 0.036447 0.036447 +In 5.79954 8.76318 5.79954 0.036447 -0.082884 0.036447 +In 5.79954 5.79954 8.76318 0.036447 0.036447 -0.082884 +In 2.91227 8.81029 8.81029 0.114061 -0.125868 -0.125868 +In 8.81029 2.91227 8.81029 -0.125868 0.114061 -0.125868 +In 8.81029 8.81029 2.91227 -0.125868 -0.125868 0.114061 +In 2.93169 11.70289 11.70289 -0.014375 0.020481 0.020481 +In 11.70289 2.93169 11.70289 0.020481 -0.014375 0.020481 +In 11.70289 11.70289 2.93169 0.020481 0.020481 -0.014375 +In 2.9147 -0.00065 5.85492 0.011324 -0.060335 0.013096 +In -0.00065 2.9147 5.85492 -0.060335 0.011324 0.013096 +In 2.9147 5.85492 -0.00065 0.011324 0.013096 -0.060335 +In -0.00065 5.85492 2.9147 -0.060335 0.013096 0.011324 +In 5.85492 2.9147 -0.00065 0.013096 0.011324 -0.060335 +In 5.85492 -0.00065 2.9147 0.013096 -0.060335 0.011324 +In 2.90741 5.85648 5.85648 0.041518 -0.026605 -0.026605 +In 5.85648 2.90741 5.85648 -0.026605 0.041518 -0.026605 +In 5.85648 5.85648 2.90741 -0.026605 -0.026605 0.041518 +In 2.92135 2.92135 8.70733 -0.064421 -0.064421 0.192145 +In 2.92135 8.70733 2.92135 -0.064421 0.192145 -0.064421 +In 8.70733 2.92135 2.92135 0.192145 -0.064421 -0.064421 +In 2.9404 2.9404 2.9404 -0.058146 -0.058146 -0.058146 +P 8.69301 8.69301 8.69301 0.120346 0.120346 0.120346 +P 10.11827 10.11827 10.11827 0.118905 0.118905 0.118905 +P 10.11765 7.3247 7.3247 0.077766 0.080699 0.080699 +P 7.3247 10.11765 7.3247 0.080699 0.077766 0.080699 +P 7.3247 7.3247 10.11765 0.080699 0.080699 0.077766 +P 1.44878 10.25357 7.34283 0.034698 0.036435 -0.014007 +P 1.44878 7.34283 10.25357 0.034698 -0.014007 0.036435 +P 10.25357 1.44878 7.34283 0.036435 0.034698 -0.014007 +P 10.25357 7.34283 1.44878 0.036435 -0.014007 0.034698 +P 7.34283 1.44878 10.25357 -0.014007 0.034698 0.036435 +P 7.34283 10.25357 1.44878 -0.014007 0.036435 0.034698 +P 10.24354 10.24354 4.42207 0.059816 0.059816 -0.094589 +P 10.24354 4.42207 10.24354 0.059816 -0.094589 0.059816 +P 4.42207 10.24354 10.24354 -0.094589 0.059816 0.059816 +P 7.32202 7.32202 4.3603 0.014596 0.014596 0.005102 +P 7.32202 4.3603 7.32202 0.014596 0.005102 0.014596 +P 4.3603 7.32202 7.32202 0.005102 0.014596 0.014596 +P 1.46558 1.46558 10.23192 -0.008874 -0.008874 0.035695 +P 1.46558 10.23192 1.46558 -0.008874 0.035695 -0.008874 +P 10.23192 1.46558 1.46558 0.035695 -0.008874 -0.008874 +P 1.42006 7.31252 4.42278 0.009696 0.038479 -0.053684 +P 1.42006 4.42278 7.31252 0.009696 -0.053684 0.038479 +P 7.31252 1.42006 4.42278 0.038479 0.009696 -0.053684 +P 4.42278 1.42006 7.31252 -0.053684 0.009696 0.038479 +P 7.31252 4.42278 1.42006 0.038479 -0.053684 0.009696 +P 4.42278 7.31252 1.42006 -0.053684 0.038479 0.009696 +P 10.25464 4.34986 4.34986 -0.126059 0.056505 0.056505 +P 4.34986 10.25464 4.34986 0.056505 -0.126059 0.056505 +P 4.34986 4.34986 10.25464 0.056505 0.056505 -0.126059 +P 1.46644 1.46644 4.39346 -0.004519 -0.004519 -0.046062 +P 1.46644 4.39346 1.46644 -0.004519 -0.046062 -0.004519 +P 4.39346 1.46644 1.46644 -0.046062 -0.004519 -0.004519 +P 4.39611 4.39611 4.39611 0.058771 0.058771 0.058771 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.09040388 stress="-11.67691 1.13311 1.13311 1.13311 -11.67691 1.13311 1.13311 1.13311 -11.67691" pbc="T T T" +In 11.67551 11.67551 8.83591 0.011286 0.011286 -0.086536 +In 11.67551 8.83591 11.67551 0.011286 -0.086536 0.011286 +In 8.83591 11.67551 11.67551 -0.086536 0.011286 0.011286 +In -0.03354 8.78704 5.91251 -0.015078 -0.025307 -0.07186 +In -0.03354 5.91251 8.78704 -0.015078 -0.07186 -0.025307 +In 8.78704 -0.03354 5.91251 -0.025307 -0.015078 -0.07186 +In 8.78704 5.91251 -0.03354 -0.025307 -0.07186 -0.015078 +In 5.91251 -0.03354 8.78704 -0.07186 -0.015078 -0.025307 +In 5.91251 8.78704 -0.03354 -0.07186 -0.025307 -0.015078 +In 8.75725 5.80264 5.80264 -0.041002 0.049786 0.049786 +In 5.80264 8.75725 5.80264 0.049786 -0.041002 0.049786 +In 5.80264 5.80264 8.75725 0.049786 0.049786 -0.041002 +In 2.91874 8.80356 8.80356 0.064863 -0.072365 -0.072365 +In 8.80356 2.91874 8.80356 -0.072365 0.064863 -0.072365 +In 8.80356 8.80356 2.91874 -0.072365 -0.072365 0.064863 +In 2.92898 11.70513 11.70513 -0.006772 0.01527 0.01527 +In 11.70513 2.92898 11.70513 0.01527 -0.006772 0.01527 +In 11.70513 11.70513 2.92898 0.01527 0.01527 -0.006772 +In 2.91672 -0.004 5.85445 0.002033 -0.040203 0.002622 +In -0.004 2.91672 5.85445 -0.040203 0.002033 0.002622 +In 2.91672 5.85445 -0.004 0.002033 0.002622 -0.040203 +In -0.004 5.85445 2.91672 -0.040203 0.002622 0.002033 +In 5.85445 2.91672 -0.004 0.002622 0.002033 -0.040203 +In 5.85445 -0.004 2.91672 0.002622 -0.040203 0.002033 +In 2.90857 5.85671 5.85671 0.010008 -0.03126 -0.03126 +In 5.85671 2.90857 5.85671 -0.03126 0.010008 -0.03126 +In 5.85671 5.85671 2.90857 -0.03126 -0.03126 0.010008 +In 2.91722 2.91722 8.71748 -0.049398 -0.049398 0.15551 +In 2.91722 8.71748 2.91722 -0.049398 0.15551 -0.049398 +In 8.71748 2.91722 2.91722 0.15551 -0.049398 -0.049398 +In 2.93889 2.93889 2.93889 -0.047353 -0.047353 -0.047353 +P 8.70653 8.70653 8.70653 0.058593 0.058593 0.058593 +P 10.12505 10.12505 10.12505 0.111374 0.111374 0.111374 +P 10.11946 7.3266 7.3266 0.068658 0.08574 0.08574 +P 7.3266 10.11946 7.3266 0.08574 0.068658 0.08574 +P 7.3266 7.3266 10.11946 0.08574 0.08574 0.068658 +P 1.45076 10.25424 7.34246 0.012102 -0.009894 -0.023099 +P 1.45076 7.34246 10.25424 0.012102 -0.023099 -0.009894 +P 10.25424 1.45076 7.34246 -0.009894 0.012102 -0.023099 +P 10.25424 7.34246 1.45076 -0.009894 -0.023099 0.012102 +P 7.34246 1.45076 10.25424 -0.023099 0.012102 -0.009894 +P 7.34246 10.25424 1.45076 -0.023099 -0.009894 0.012102 +P 10.2467 10.2467 4.41463 0.024775 0.024775 -0.052396 +P 10.2467 4.41463 10.2467 0.024775 -0.052396 0.024775 +P 4.41463 10.2467 10.2467 -0.052396 0.024775 0.024775 +P 7.32112 7.32112 4.36376 -0.00594 -0.00594 -0.005248 +P 7.32112 4.36376 7.32112 -0.00594 -0.005248 -0.00594 +P 4.36376 7.32112 7.32112 -0.005248 -0.00594 -0.00594 +P 1.46308 1.46308 10.23623 -0.011479 -0.011479 0.022298 +P 1.46308 10.23623 1.46308 -0.011479 0.022298 -0.011479 +P 10.23623 1.46308 1.46308 0.022298 -0.011479 -0.011479 +P 1.42197 7.31474 4.41787 0.019742 0.015976 -0.03306 +P 1.42197 4.41787 7.31474 0.019742 -0.03306 0.015976 +P 7.31474 1.42197 4.41787 0.015976 0.019742 -0.03306 +P 4.41787 1.42197 7.31474 -0.03306 0.019742 0.015976 +P 7.31474 4.41787 1.42197 0.015976 -0.03306 0.019742 +P 4.41787 7.31474 1.42197 -0.03306 0.015976 0.019742 +P 10.24777 4.35403 4.35403 -0.090226 0.044671 0.044671 +P 4.35403 10.24777 4.35403 0.044671 -0.090226 0.044671 +P 4.35403 4.35403 10.24777 0.044671 0.044671 -0.090226 +P 1.46456 1.46456 4.39226 0.014972 0.014972 -0.020104 +P 1.46456 4.39226 1.46456 0.014972 -0.020104 0.014972 +P 4.39226 1.46456 1.46456 -0.020104 0.014972 0.014972 +P 4.39742 4.39742 4.39742 0.038272 0.038272 0.038272 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.11989242 stress="-11.62667 0.61661 0.61661 0.61661 -11.62667 0.61661 0.61661 0.61661 -11.62667" pbc="T T T" +In 11.67709 11.67709 8.83236 0.037158 0.037158 -0.123121 +In 11.67709 8.83236 11.67709 0.037158 -0.123121 0.037158 +In 8.83236 11.67709 11.67709 -0.123121 0.037158 0.037158 +In -0.03572 8.77975 5.90219 0.012688 0.06027 -0.036163 +In -0.03572 5.90219 8.77975 0.012688 -0.036163 0.06027 +In 8.77975 -0.03572 5.90219 0.06027 0.012688 -0.036163 +In 8.77975 5.90219 -0.03572 0.06027 -0.036163 0.012688 +In 5.90219 -0.03572 8.77975 -0.036163 0.012688 0.06027 +In 5.90219 8.77975 -0.03572 -0.036163 0.06027 0.012688 +In 8.74537 5.80885 5.80885 0.047001 0.07578 0.07578 +In 5.80885 8.74537 5.80885 0.07578 0.047001 0.07578 +In 5.80885 5.80885 8.74537 0.07578 0.07578 0.047001 +In 2.93166 8.79011 8.79011 -0.036682 0.039488 0.039488 +In 8.79011 2.93166 8.79011 0.039488 -0.036682 0.039488 +In 8.79011 8.79011 2.93166 0.039488 0.039488 -0.036682 +In 2.92356 0.00211 0.00211 0.0094 0.00481 0.00481 +In 0.00211 2.92356 0.00211 0.00481 0.0094 0.00481 +In 0.00211 0.00211 2.92356 0.00481 0.00481 0.0094 +In 2.92077 -0.0107 5.8535 -0.015518 0.000339 -0.017526 +In -0.0107 2.92077 5.8535 0.000339 -0.015518 -0.017526 +In 2.92077 5.8535 -0.0107 -0.015518 -0.017526 0.000339 +In -0.0107 5.8535 2.92077 0.000339 -0.017526 -0.015518 +In 5.8535 2.92077 -0.0107 -0.017526 -0.015518 0.000339 +In 5.8535 -0.0107 2.92077 -0.017526 0.000339 -0.015518 +In 2.91088 5.85716 5.85716 -0.051896 -0.040805 -0.040805 +In 5.85716 2.91088 5.85716 -0.040805 -0.051896 -0.040805 +In 5.85716 5.85716 2.91088 -0.040805 -0.040805 -0.051896 +In 2.90895 2.90895 8.73777 -0.017148 -0.017148 0.082171 +In 2.90895 8.73777 2.90895 -0.017148 0.082171 -0.017148 +In 8.73777 2.90895 2.90895 0.082171 -0.017148 -0.017148 +In 2.93586 2.93586 2.93586 -0.026714 -0.026714 -0.026714 +P 8.73357 8.73357 8.73357 -0.064008 -0.064008 -0.064008 +P 10.13863 10.13863 10.13863 0.097256 0.097256 0.097256 +P 10.12309 7.33042 7.33042 0.050167 0.095101 0.095101 +P 7.33042 10.12309 7.33042 0.095101 0.050167 0.095101 +P 7.33042 7.33042 10.12309 0.095101 0.095101 0.050167 +P 1.45471 10.25557 7.34171 -0.030967 -0.100892 -0.039462 +P 1.45471 7.34171 10.25557 -0.030967 -0.039462 -0.100892 +P 10.25557 1.45471 7.34171 -0.100892 -0.030967 -0.039462 +P 10.25557 7.34171 1.45471 -0.100892 -0.039462 -0.030967 +P 7.34171 1.45471 10.25557 -0.039462 -0.030967 -0.100892 +P 7.34171 10.25557 1.45471 -0.039462 -0.100892 -0.030967 +P 10.25301 10.25301 4.39977 -0.04812 -0.04812 0.032192 +P 10.25301 4.39977 10.25301 -0.04812 0.032192 -0.04812 +P 4.39977 10.25301 10.25301 0.032192 -0.04812 -0.04812 +P 7.3193 7.3193 4.37068 -0.049557 -0.049557 -0.025761 +P 7.3193 4.37068 7.3193 -0.049557 -0.025761 -0.049557 +P 4.37068 7.3193 7.3193 -0.025761 -0.049557 -0.049557 +P 1.45809 1.45809 10.24486 -0.018193 -0.018193 -0.00525 +P 1.45809 10.24486 1.45809 -0.018193 -0.00525 -0.018193 +P 10.24486 1.45809 1.45809 -0.00525 -0.018193 -0.018193 +P 1.4258 7.31919 4.40804 0.039138 -0.028508 0.007287 +P 1.4258 4.40804 7.31919 0.039138 0.007287 -0.028508 +P 7.31919 1.4258 4.40804 -0.028508 0.039138 0.007287 +P 4.40804 1.4258 7.31919 0.007287 0.039138 -0.028508 +P 7.31919 4.40804 1.4258 -0.028508 0.007287 0.039138 +P 4.40804 7.31919 1.4258 0.007287 -0.028508 0.039138 +P 10.23403 4.36236 4.36236 -0.019661 0.018789 0.018789 +P 4.36236 10.23403 4.36236 0.018789 -0.019661 0.018789 +P 4.36236 4.36236 10.23403 0.018789 0.018789 -0.019661 +P 1.46079 1.46079 4.38985 0.054537 0.054537 0.031589 +P 1.46079 4.38985 1.46079 0.054537 0.031589 0.054537 +P 4.38985 1.46079 1.46079 0.031589 0.054537 0.054537 +P 4.40004 4.40004 4.40004 -0.00173 -0.00173 -0.00173 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.13798282 stress="-11.56533 0.57931 0.57931 0.57931 -11.56533 0.57931 0.57931 0.57931 -11.56533" pbc="T T T" +In 11.67921 11.67921 8.82567 0.020686 0.020686 -0.105541 +In 11.67921 8.82567 11.67921 0.020686 -0.105541 0.020686 +In 8.82567 11.67921 11.67921 -0.105541 0.020686 0.020686 +In -0.03558 8.78109 5.89823 0.01488 0.029398 -0.031556 +In -0.03558 5.89823 8.78109 0.01488 -0.031556 0.029398 +In 8.78109 -0.03558 5.89823 0.029398 0.01488 -0.031556 +In 8.78109 5.89823 -0.03558 0.029398 -0.031556 0.01488 +In 5.89823 -0.03558 8.78109 -0.031556 0.01488 0.029398 +In 5.89823 8.78109 -0.03558 -0.031556 0.029398 0.01488 +In 8.74509 5.81383 5.81383 0.052862 0.07643 0.07643 +In 5.81383 8.74509 5.81383 0.07643 0.052862 0.07643 +In 5.81383 5.81383 8.74509 0.07643 0.07643 0.052862 +In 2.93266 8.78913 8.78913 -0.034053 0.023586 0.023586 +In 8.78913 2.93266 8.78913 0.023586 -0.034053 0.023586 +In 8.78913 8.78913 2.93266 0.023586 0.023586 -0.034053 +In 2.92285 0.0033 0.0033 0.02901 0.00379 0.00379 +In 0.0033 2.92285 0.0033 0.00379 0.02901 0.00379 +In 0.0033 0.0033 2.92285 0.00379 0.00379 0.02901 +In 2.92089 -0.01212 5.85246 -0.005454 -0.004013 -0.005924 +In -0.01212 2.92089 5.85246 -0.004013 -0.005454 -0.005924 +In 2.92089 5.85246 -0.01212 -0.005454 -0.005924 -0.004013 +In -0.01212 5.85246 2.92089 -0.004013 -0.005924 -0.005454 +In 5.85246 2.92089 -0.01212 -0.005924 -0.005454 -0.004013 +In 5.85246 -0.01212 2.92089 -0.005924 -0.004013 -0.005454 +In 2.90887 5.85529 5.85529 -0.034368 -0.036565 -0.036565 +In 5.85529 2.90887 5.85529 -0.036565 -0.034368 -0.036565 +In 5.85529 5.85529 2.90887 -0.036565 -0.036565 -0.034368 +In 2.90635 2.90635 8.74608 0.00141 0.00141 0.038237 +In 2.90635 8.74608 2.90635 0.00141 0.038237 0.00141 +In 8.74608 2.90635 2.90635 0.038237 0.00141 0.00141 +In 2.93392 2.93392 2.93392 0.000935 0.000935 0.000935 +P 8.73628 8.73628 8.73628 -0.039167 -0.039167 -0.039167 +P 10.14622 10.14622 10.14622 0.078015 0.078015 0.078015 +P 10.12628 7.33582 7.33582 0.035721 0.070304 0.070304 +P 7.33582 10.12628 7.33582 0.070304 0.035721 0.070304 +P 7.33582 7.33582 10.12628 0.070304 0.070304 0.035721 +P 1.45407 10.25099 7.33965 -0.015032 -0.065983 -0.040079 +P 1.45407 7.33965 10.25099 -0.015032 -0.040079 -0.065983 +P 10.25099 1.45407 7.33965 -0.065983 -0.015032 -0.040079 +P 10.25099 7.33965 1.45407 -0.065983 -0.040079 -0.015032 +P 7.33965 1.45407 10.25099 -0.040079 -0.015032 -0.065983 +P 7.33965 10.25099 1.45407 -0.040079 -0.065983 -0.015032 +P 10.25205 10.25205 4.39813 -0.034905 -0.034905 0.017582 +P 10.25205 4.39813 10.25205 -0.034905 0.017582 -0.034905 +P 4.39813 10.25205 10.25205 0.017582 -0.034905 -0.034905 +P 7.31652 7.31652 4.37092 -0.031041 -0.031041 -0.030856 +P 7.31652 4.37092 7.31652 -0.031041 -0.030856 -0.031041 +P 4.37092 7.31652 7.31652 -0.030856 -0.031041 -0.031041 +P 1.45614 1.45614 10.24645 -0.018657 -0.018657 -0.007972 +P 1.45614 10.24645 1.45614 -0.018657 -0.007972 -0.018657 +P 10.24645 1.45614 1.45614 -0.007972 -0.018657 -0.018657 +P 1.42851 7.31877 4.40629 0.015931 -0.012723 -0.004612 +P 1.42851 4.40629 7.31877 0.015931 -0.004612 -0.012723 +P 7.31877 1.42851 4.40629 -0.012723 0.015931 -0.004612 +P 4.40629 1.42851 7.31877 -0.004612 0.015931 -0.012723 +P 7.31877 4.40629 1.42851 -0.012723 -0.004612 0.015931 +P 4.40629 7.31877 1.42851 -0.004612 -0.012723 0.015931 +P 10.23014 4.36505 4.36505 0.006447 0.016329 0.016329 +P 4.36505 10.23014 4.36505 0.016329 0.006447 0.016329 +P 4.36505 4.36505 10.23014 0.016329 0.016329 0.006447 +P 1.46261 1.46261 4.39085 0.030692 0.030692 0.022798 +P 1.46261 4.39085 1.46261 0.030692 0.022798 0.030692 +P 4.39085 1.46261 1.46261 0.022798 0.030692 0.030692 +P 4.40051 4.40051 4.40051 -0.023429 -0.023429 -0.023429 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.15660174 stress="-11.45401 0.48691 0.48691 0.48691 -11.45401 0.48691 0.48691 0.48691 -11.45401" pbc="T T T" +In 11.68452 11.68452 8.80898 -0.02055 -0.02055 -0.06116 +In 11.68452 8.80898 11.68452 -0.02055 -0.06116 -0.02055 +In 8.80898 11.68452 11.68452 -0.06116 -0.02055 -0.02055 +In -0.03522 8.78443 5.88837 0.020048 -0.047822 -0.019381 +In -0.03522 5.88837 8.78443 0.020048 -0.019381 -0.047822 +In 8.78443 -0.03522 5.88837 -0.047822 0.020048 -0.019381 +In 8.78443 5.88837 -0.03522 -0.047822 -0.019381 0.020048 +In 5.88837 -0.03522 8.78443 -0.019381 0.020048 -0.047822 +In 5.88837 8.78443 -0.03522 -0.019381 -0.047822 0.020048 +In 8.74439 5.82625 5.82625 0.067198 0.077831 0.077831 +In 5.82625 8.74439 5.82625 0.077831 0.067198 0.077831 +In 5.82625 5.82625 8.74439 0.077831 0.077831 0.067198 +In 2.93516 8.78668 8.78668 -0.027885 -0.016207 -0.016207 +In 8.78668 2.93516 8.78668 -0.016207 -0.027885 -0.016207 +In 8.78668 8.78668 2.93516 -0.016207 -0.016207 -0.027885 +In 2.92109 0.00628 0.00628 0.07837 0.000668 0.000668 +In 0.00628 2.92109 0.00628 0.000668 0.07837 0.000668 +In 0.00628 0.00628 2.92109 0.000668 0.000668 0.07837 +In 2.92118 -0.01567 5.84985 0.019429 -0.014449 0.022819 +In -0.01567 2.92118 5.84985 -0.014449 0.019429 0.022819 +In 2.92118 5.84985 -0.01567 0.019429 0.022819 -0.014449 +In -0.01567 5.84985 2.92118 -0.014449 0.022819 0.019429 +In 5.84985 2.92118 -0.01567 0.022819 0.019429 -0.014449 +In 5.84985 -0.01567 2.92118 0.022819 -0.014449 0.019429 +In 2.90387 5.85063 5.85063 0.008574 -0.026091 -0.026091 +In 5.85063 2.90387 5.85063 -0.026091 0.008574 -0.026091 +In 5.85063 5.85063 2.90387 -0.026091 -0.026091 0.008574 +In 2.89987 2.89987 8.76681 0.051121 0.051121 -0.072264 +In 2.89987 8.76681 2.89987 0.051121 -0.072264 0.051121 +In 8.76681 2.89987 2.89987 -0.072264 0.051121 0.051121 +In 2.92909 2.92909 2.92909 0.06863 0.06863 0.06863 +P 8.74305 8.74305 8.74305 0.02072 0.02072 0.02072 +P 10.16517 10.16517 10.16517 0.032059 0.032059 0.032059 +P 10.13425 7.34929 7.34929 0.000143 0.009193 0.009193 +P 7.34929 10.13425 7.34929 0.009193 0.000143 0.009193 +P 7.34929 7.34929 10.13425 0.009193 0.009193 0.000143 +P 1.45246 10.23958 7.33451 0.024284 0.021231 -0.040419 +P 1.45246 7.33451 10.23958 0.024284 -0.040419 0.021231 +P 10.23958 1.45246 7.33451 0.021231 0.024284 -0.040419 +P 10.23958 7.33451 1.45246 0.021231 -0.040419 0.024284 +P 7.33451 1.45246 10.23958 -0.040419 0.024284 0.021231 +P 7.33451 10.23958 1.45246 -0.040419 0.021231 0.024284 +P 10.24964 10.24964 4.39405 -0.002232 -0.002232 -0.019009 +P 10.24964 4.39405 10.24964 -0.002232 -0.019009 -0.002232 +P 4.39405 10.24964 10.24964 -0.019009 -0.002232 -0.002232 +P 7.3096 7.3096 4.37153 0.014926 0.014926 -0.042553 +P 7.3096 4.37153 7.3096 0.014926 -0.042553 0.014926 +P 4.37153 7.3096 7.3096 -0.042553 0.014926 0.014926 +P 1.45128 1.45128 10.25043 -0.021852 -0.021852 -0.014392 +P 1.45128 10.25043 1.45128 -0.021852 -0.014392 -0.021852 +P 10.25043 1.45128 1.45128 -0.014392 -0.021852 -0.021852 +P 1.43526 7.31772 4.40191 -0.041952 0.027148 -0.034991 +P 1.43526 4.40191 7.31772 -0.041952 -0.034991 0.027148 +P 7.31772 1.43526 4.40191 0.027148 -0.041952 -0.034991 +P 4.40191 1.43526 7.31772 -0.034991 -0.041952 0.027148 +P 7.31772 4.40191 1.43526 0.027148 -0.034991 -0.041952 +P 4.40191 7.31772 1.43526 -0.034991 0.027148 -0.041952 +P 10.22043 4.37177 4.37177 0.070472 0.008736 0.008736 +P 4.37177 10.22043 4.37177 0.008736 0.070472 0.008736 +P 4.37177 4.37177 10.22043 0.008736 0.008736 0.070472 +P 1.46715 1.46715 4.39336 -0.028585 -0.028585 0.001838 +P 1.46715 4.39336 1.46715 -0.028585 0.001838 -0.028585 +P 4.39336 1.46715 1.46715 0.001838 -0.028585 -0.028585 +P 4.4017 4.4017 4.4017 -0.076542 -0.076542 -0.076542 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.16958023 stress="-11.44755 0.61592 0.61592 0.61592 -11.44755 0.61592 0.61592 0.61592 -11.44755" pbc="T T T" +In 11.68488 11.68488 8.79877 -0.013428 -0.013428 -0.030073 +In 11.68488 8.79877 11.68488 -0.013428 -0.030073 -0.013428 +In 8.79877 11.68488 11.68488 -0.030073 -0.013428 -0.013428 +In -0.03365 8.78214 5.88354 0.004634 -0.031101 -0.008333 +In -0.03365 5.88354 8.78214 0.004634 -0.008333 -0.031101 +In 8.78214 -0.03365 5.88354 -0.031101 0.004634 -0.008333 +In 8.78214 5.88354 -0.03365 -0.031101 -0.008333 0.004634 +In 5.88354 -0.03365 8.78214 -0.008333 0.004634 -0.031101 +In 5.88354 8.78214 -0.03365 -0.008333 -0.031101 0.004634 +In 8.749 5.83619 5.83619 0.037913 0.028871 0.028871 +In 5.83619 8.749 5.83619 0.028871 0.037913 0.028871 +In 5.83619 5.83619 8.749 0.028871 0.028871 0.037913 +In 2.93402 8.78466 8.78466 -0.033044 -0.009513 -0.009513 +In 8.78466 2.93402 8.78466 -0.009513 -0.033044 -0.009513 +In 8.78466 8.78466 2.93402 -0.009513 -0.009513 -0.033044 +In 2.92613 0.00737 0.00737 0.022298 -0.00668 -0.00668 +In 0.00737 2.92613 0.00737 -0.00668 0.022298 -0.00668 +In 0.00737 0.00737 2.92613 -0.00668 -0.00668 0.022298 +In 2.92269 -0.01794 5.85059 0.004758 0.004378 0.0048 +In -0.01794 2.92269 5.85059 0.004378 0.004758 0.0048 +In 2.92269 5.85059 -0.01794 0.004758 0.0048 0.004378 +In -0.01794 5.85059 2.92269 0.004378 0.0048 0.004758 +In 5.85059 2.92269 -0.01794 0.0048 0.004758 0.004378 +In 5.85059 -0.01794 2.92269 0.0048 0.004378 0.004758 +In 2.90275 5.84712 5.84712 -0.010723 -0.011864 -0.011864 +In 5.84712 2.90275 5.84712 -0.011864 -0.010723 -0.011864 +In 5.84712 5.84712 2.90275 -0.011864 -0.011864 -0.010723 +In 2.90131 2.90131 8.76879 0.033705 0.033705 -0.033744 +In 2.90131 8.76879 2.90131 0.033705 -0.033744 0.033705 +In 8.76879 2.90131 2.90131 -0.033744 0.033705 0.033705 +In 2.93237 2.93237 2.93237 0.003227 0.003227 0.003227 +P 8.7469 8.7469 8.7469 0.048951 0.048951 0.048951 +P 10.17407 10.17407 10.17407 -0.004915 -0.004915 -0.004915 +P 10.13703 7.35464 7.35464 0.021598 0.009564 0.009564 +P 7.35464 10.13703 7.35464 0.009564 0.021598 0.009564 +P 7.35464 7.35464 10.13703 0.009564 0.009564 0.021598 +P 1.45365 10.23714 7.32981 0.012029 0.014623 -0.027891 +P 1.45365 7.32981 10.23714 0.012029 -0.027891 0.014623 +P 10.23714 1.45365 7.32981 0.014623 0.012029 -0.027891 +P 10.23714 7.32981 1.45365 0.014623 -0.027891 0.012029 +P 7.32981 1.45365 10.23714 -0.027891 0.012029 0.014623 +P 7.32981 10.23714 1.45365 -0.027891 0.014623 0.012029 +P 10.24864 10.24864 4.39126 -0.011504 -0.011504 0.000167 +P 10.24864 4.39126 10.24864 -0.011504 0.000167 -0.011504 +P 4.39126 10.24864 10.24864 0.000167 -0.011504 -0.011504 +P 7.30827 7.30827 4.36866 0.008754 0.008754 0.00187 +P 7.30827 4.36866 7.30827 0.008754 0.00187 0.008754 +P 4.36866 7.30827 7.30827 0.00187 0.008754 0.008754 +P 1.44802 1.44802 10.25077 0.004527 0.004527 -0.026478 +P 1.44802 10.25077 1.44802 0.004527 -0.026478 0.004527 +P 10.25077 1.44802 1.44802 -0.026478 0.004527 0.004527 +P 1.43458 7.31931 4.39786 -0.018741 -0.001011 -0.015033 +P 1.43458 4.39786 7.31931 -0.018741 -0.015033 -0.001011 +P 7.31931 1.43458 4.39786 -0.001011 -0.018741 -0.015033 +P 4.39786 1.43458 7.31931 -0.015033 -0.018741 -0.001011 +P 7.31931 4.39786 1.43458 -0.001011 -0.015033 -0.018741 +P 4.39786 7.31931 1.43458 -0.015033 -0.001011 -0.018741 +P 10.22214 4.37473 4.37473 0.031889 0.02107 0.02107 +P 4.37473 10.22214 4.37473 0.02107 0.031889 0.02107 +P 4.37473 4.37473 10.22214 0.02107 0.02107 0.031889 +P 1.46666 1.46666 4.39437 -0.00702 -0.00702 0.016569 +P 1.46666 4.39437 1.46666 -0.00702 0.016569 -0.00702 +P 4.39437 1.46666 1.46666 0.016569 -0.00702 -0.00702 +P 4.39659 4.39659 4.39659 -0.024697 -0.024697 -0.024697 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17233921 stress="-11.44202 0.71135 0.71135 0.71135 -11.44202 0.71135 0.71135 0.71135 -11.44202" pbc="T T T" +In 11.68514 11.68514 8.7914 -0.008712 -0.008712 -0.007936 +In 11.68514 8.7914 11.68514 -0.008712 -0.007936 -0.008712 +In 8.7914 11.68514 11.68514 -0.007936 -0.008712 -0.008712 +In -0.03251 8.78049 5.88006 -0.006569 -0.018981 -0.000243 +In -0.03251 5.88006 8.78049 -0.006569 -0.000243 -0.018981 +In 8.78049 -0.03251 5.88006 -0.018981 -0.006569 -0.000243 +In 8.78049 5.88006 -0.03251 -0.018981 -0.000243 -0.006569 +In 5.88006 -0.03251 8.78049 -0.000243 -0.006569 -0.018981 +In 5.88006 8.78049 -0.03251 -0.000243 -0.018981 -0.006569 +In 8.75232 5.84336 5.84336 0.016095 -0.006392 -0.006392 +In 5.84336 8.75232 5.84336 -0.006392 0.016095 -0.006392 +In 5.84336 5.84336 8.75232 -0.006392 -0.006392 0.016095 +In 2.93319 8.7832 8.7832 -0.036895 -0.004678 -0.004678 +In 8.7832 2.93319 8.7832 -0.004678 -0.036895 -0.004678 +In 8.7832 8.7832 2.93319 -0.004678 -0.004678 -0.036895 +In 2.92977 0.00815 0.00815 -0.018117 -0.012234 -0.012234 +In 0.00815 2.92977 0.00815 -0.012234 -0.018117 -0.012234 +In 0.00815 0.00815 2.92977 -0.012234 -0.012234 -0.018117 +In 2.92378 -0.01958 5.85112 -0.005806 0.018018 -0.008125 +In -0.01958 2.92378 5.85112 0.018018 -0.005806 -0.008125 +In 2.92378 5.85112 -0.01958 -0.005806 -0.008125 0.018018 +In -0.01958 5.85112 2.92378 0.018018 -0.008125 -0.005806 +In 5.85112 2.92378 -0.01958 -0.008125 -0.005806 0.018018 +In 5.85112 -0.01958 2.92378 -0.008125 0.018018 -0.005806 +In 2.90195 5.8446 5.8446 -0.024582 -0.001552 -0.001552 +In 5.8446 2.90195 5.8446 -0.001552 -0.024582 -0.001552 +In 5.8446 5.8446 2.90195 -0.001552 -0.001552 -0.024582 +In 2.90235 2.90235 8.77022 0.021297 0.021297 -0.006205 +In 2.90235 8.77022 2.90235 0.021297 -0.006205 0.021297 +In 8.77022 2.90235 2.90235 -0.006205 0.021297 0.021297 +In 2.93473 2.93473 2.93473 -0.045851 -0.045851 -0.045851 +P 8.74967 8.74967 8.74967 0.068948 0.068948 0.068948 +P 10.18049 10.18049 10.18049 -0.031136 -0.031136 -0.031136 +P 10.13903 7.35849 7.35849 0.037474 0.010308 0.010308 +P 7.35849 10.13903 7.35849 0.010308 0.037474 0.010308 +P 7.35849 7.35849 10.13903 0.010308 0.010308 0.037474 +P 1.45451 10.23539 7.32641 0.003122 0.009787 -0.018796 +P 1.45451 7.32641 10.23539 0.003122 -0.018796 0.009787 +P 10.23539 1.45451 7.32641 0.009787 0.003122 -0.018796 +P 10.23539 7.32641 1.45451 0.009787 -0.018796 0.003122 +P 7.32641 1.45451 10.23539 -0.018796 0.003122 0.009787 +P 7.32641 10.23539 1.45451 -0.018796 0.009787 0.003122 +P 10.24792 10.24792 4.38925 -0.018213 -0.018213 0.013904 +P 10.24792 4.38925 10.24792 -0.018213 0.013904 -0.018213 +P 4.38925 10.24792 10.24792 0.013904 -0.018213 -0.018213 +P 7.30731 7.30731 4.3666 0.004559 0.004559 0.034357 +P 7.30731 4.3666 7.30731 0.004559 0.034357 0.004559 +P 4.3666 7.30731 7.30731 0.034357 0.004559 0.004559 +P 1.44566 1.44566 10.25102 0.023491 0.023491 -0.035024 +P 1.44566 10.25102 1.44566 0.023491 -0.035024 0.023491 +P 10.25102 1.44566 1.44566 -0.035024 0.023491 0.023491 +P 1.43408 7.32046 4.39494 -0.002002 -0.021431 -0.000913 +P 1.43408 4.39494 7.32046 -0.002002 -0.000913 -0.021431 +P 7.32046 1.43408 4.39494 -0.021431 -0.002002 -0.000913 +P 4.39494 1.43408 7.32046 -0.000913 -0.002002 -0.021431 +P 7.32046 4.39494 1.43408 -0.021431 -0.000913 -0.002002 +P 4.39494 7.32046 1.43408 -0.000913 -0.021431 -0.002002 +P 10.22338 4.37687 4.37687 0.004344 0.029829 0.029829 +P 4.37687 10.22338 4.37687 0.029829 0.004344 0.029829 +P 4.37687 4.37687 10.22338 0.029829 0.029829 0.004344 +P 1.46631 1.46631 4.39509 0.008625 0.008625 0.027318 +P 1.46631 4.39509 1.46631 0.008625 0.027318 0.008625 +P 4.39509 1.46631 1.46631 0.027318 0.008625 0.008625 +P 4.3929 4.3929 4.3929 0.014532 0.014532 0.014532 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61834593 stress="-14.41022 -1.36658 -1.36658 -1.36658 -14.41022 -1.36658 -1.36658 -1.36658 -14.41022" pbc="T T T" +In 11.58241 11.58241 8.78844 0.030924 0.030924 0.02709 +In 11.58241 8.78844 11.58241 0.030924 0.02709 0.030924 +In 8.78844 11.58241 11.58241 0.02709 0.030924 0.030924 +In 0.03514 8.81469 5.86703 -0.012626 -0.003826 0.007875 +In 0.03514 5.86703 8.81469 -0.012626 0.007875 -0.003826 +In 8.81469 0.03514 5.86703 -0.003826 -0.012626 0.007875 +In 8.81469 5.86703 0.03514 -0.003826 0.007875 -0.012626 +In 5.86703 0.03514 8.81469 0.007875 -0.012626 -0.003826 +In 5.86703 8.81469 0.03514 0.007875 -0.003826 -0.012626 +In 8.80822 5.89606 5.89606 -0.013749 -0.041581 -0.041581 +In 5.89606 8.80822 5.89606 -0.041581 -0.013749 -0.041581 +In 5.89606 5.89606 8.80822 -0.041581 -0.041581 -0.013749 +In 2.93937 8.78394 8.78394 0.008145 -0.003704 -0.003704 +In 8.78394 2.93937 8.78394 -0.003704 0.008145 -0.003704 +In 8.78394 8.78394 2.93937 -0.003704 -0.003704 0.008145 +In 2.90241 11.70132 11.70132 -0.028147 -0.005498 -0.005498 +In 11.70132 2.90241 11.70132 -0.005498 -0.028147 -0.005498 +In 11.70132 11.70132 2.90241 -0.005498 -0.005498 -0.028147 +In 2.93406 0.00846 5.84754 -0.002389 0.011408 -0.00546 +In 0.00846 2.93406 5.84754 0.011408 -0.002389 -0.00546 +In 2.93406 5.84754 0.00846 -0.002389 -0.00546 0.011408 +In 0.00846 5.84754 2.93406 0.011408 -0.00546 -0.002389 +In 5.84754 2.93406 0.00846 -0.00546 -0.002389 0.011408 +In 5.84754 0.00846 2.93406 -0.00546 0.011408 -0.002389 +In 2.94136 5.86558 5.86558 0.018446 0.00157 0.00157 +In 5.86558 2.94136 5.86558 0.00157 0.018446 0.00157 +In 5.86558 5.86558 2.94136 0.00157 0.00157 0.018446 +In 2.898 2.898 8.7966 -0.008156 -0.008156 -0.013994 +In 2.898 8.7966 2.898 -0.008156 -0.013994 -0.008156 +In 8.7966 2.898 2.898 -0.013994 -0.008156 -0.008156 +In 2.92933 2.92933 2.92933 -0.01432 -0.01432 -0.01432 +P 8.37139 8.37139 8.37139 0.029984 0.029984 0.029984 +P 9.95479 9.95479 9.95479 0.033739 0.033739 0.033739 +P 10.2457 7.39849 7.39849 -0.057806 -0.015642 -0.015642 +P 7.39849 10.2457 7.39849 -0.015642 -0.057806 -0.015642 +P 7.39849 7.39849 10.2457 -0.015642 -0.015642 -0.057806 +P 1.48332 10.26345 7.33164 0.000926 0.001285 0.005583 +P 1.48332 7.33164 10.26345 0.000926 0.005583 0.001285 +P 10.26345 1.48332 7.33164 0.001285 0.000926 0.005583 +P 10.26345 7.33164 1.48332 0.001285 0.005583 0.000926 +P 7.33164 1.48332 10.26345 0.005583 0.000926 0.001285 +P 7.33164 10.26345 1.48332 0.005583 0.001285 0.000926 +P 10.2506 10.2506 4.40151 0.008168 0.008168 -0.006888 +P 10.2506 4.40151 10.2506 0.008168 -0.006888 0.008168 +P 4.40151 10.2506 10.2506 -0.006888 0.008168 0.008168 +P 7.32834 7.32834 4.41401 0.015189 0.015189 0.01428 +P 7.32834 4.41401 7.32834 0.015189 0.01428 0.015189 +P 4.41401 7.32834 7.32834 0.01428 0.015189 0.015189 +P 1.39434 1.39434 10.21571 0.025257 0.025257 0.002814 +P 1.39434 10.21571 1.39434 0.025257 0.002814 0.025257 +P 10.21571 1.39434 1.39434 0.002814 0.025257 0.025257 +P 1.46525 7.31926 4.39863 0.002411 -0.014791 0.001813 +P 1.46525 4.39863 7.31926 0.002411 0.001813 -0.014791 +P 7.31926 1.46525 4.39863 -0.014791 0.002411 0.001813 +P 4.39863 1.46525 7.31926 0.001813 0.002411 -0.014791 +P 7.31926 4.39863 1.46525 -0.014791 0.001813 0.002411 +P 4.39863 7.31926 1.46525 0.001813 -0.014791 0.002411 +P 10.23523 4.39249 4.39249 0.00385 -0.002933 -0.002933 +P 4.39249 10.23523 4.39249 -0.002933 0.00385 -0.002933 +P 4.39249 4.39249 10.23523 -0.002933 -0.002933 0.00385 +P 1.45788 1.45788 4.37927 0.003729 0.003729 -0.011561 +P 1.45788 4.37927 1.45788 0.003729 -0.011561 0.003729 +P 4.37927 1.45788 1.45788 -0.011561 0.003729 0.003729 +P 4.39389 4.39389 4.39389 0.009055 0.009055 0.009055 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17698344 stress="-11.45055 0.49334 0.49334 0.49334 -11.45055 0.49334 0.49334 0.49334 -11.45055" pbc="T T T" +In 11.68454 11.68454 8.78729 0.002304 0.002304 -0.005456 +In 11.68454 8.78729 11.68454 0.002304 -0.005456 0.002304 +In 8.78729 11.68454 11.68454 -0.005456 0.002304 0.002304 +In -0.03252 8.77815 5.87841 -0.002454 -0.0066 -0.001423 +In -0.03252 5.87841 8.77815 -0.002454 -0.001423 -0.0066 +In 8.77815 -0.03252 5.87841 -0.0066 -0.002454 -0.001423 +In 8.77815 5.87841 -0.03252 -0.0066 -0.001423 -0.002454 +In 5.87841 -0.03252 8.77815 -0.001423 -0.002454 -0.0066 +In 5.87841 8.77815 -0.03252 -0.001423 -0.0066 -0.002454 +In 8.75521 5.84618 5.84618 -0.002384 0.00086 0.00086 +In 5.84618 8.75521 5.84618 0.00086 -0.002384 0.00086 +In 5.84618 5.84618 8.75521 0.00086 0.00086 -0.002384 +In 2.92976 8.78213 8.78213 -0.013593 -0.007323 -0.007323 +In 8.78213 2.92976 8.78213 -0.007323 -0.013593 -0.007323 +In 8.78213 8.78213 2.92976 -0.007323 -0.007323 -0.013593 +In 2.92998 0.0075 0.0075 -0.013849 -0.011902 -0.011902 +In 0.0075 2.92998 0.0075 -0.011902 -0.013849 -0.011902 +In 0.0075 0.0075 2.92998 -0.011902 -0.011902 -0.013849 +In 2.92381 -0.01886 5.8507 -0.000851 0.011489 -0.008426 +In -0.01886 2.92381 5.8507 0.011489 -0.000851 -0.008426 +In 2.92381 5.8507 -0.01886 -0.000851 -0.008426 0.011489 +In -0.01886 5.8507 2.92381 0.011489 -0.008426 -0.000851 +In 5.8507 2.92381 -0.01886 -0.008426 -0.000851 0.011489 +In 5.8507 -0.01886 2.92381 -0.008426 0.011489 -0.000851 +In 2.89954 5.84329 5.84329 0.003778 0.008475 0.008475 +In 5.84329 2.89954 5.84329 0.008475 0.003778 0.008475 +In 5.84329 5.84329 2.89954 0.008475 0.008475 0.003778 +In 2.90459 2.90459 8.77038 0.02489 0.02489 -0.00664 +In 2.90459 8.77038 2.90459 0.02489 -0.00664 0.02489 +In 8.77038 2.90459 2.90459 -0.00664 0.02489 0.02489 +In 2.93205 2.93205 2.93205 -0.024183 -0.024183 -0.024183 +P 8.75667 8.75667 8.75667 0.042842 0.042842 0.042842 +P 10.18092 10.18092 10.18092 -0.027072 -0.027072 -0.027072 +P 10.14306 7.36115 7.36115 0.030558 0.012463 0.012463 +P 7.36115 10.14306 7.36115 0.012463 0.030558 0.012463 +P 7.36115 7.36115 10.14306 0.012463 0.012463 0.030558 +P 1.45517 10.23538 7.32327 -0.009861 0.001708 -0.012243 +P 1.45517 7.32327 10.23538 -0.009861 -0.012243 0.001708 +P 10.23538 1.45517 7.32327 0.001708 -0.009861 -0.012243 +P 10.23538 7.32327 1.45517 0.001708 -0.012243 -0.009861 +P 7.32327 1.45517 10.23538 -0.012243 -0.009861 0.001708 +P 7.32327 10.23538 1.45517 -0.012243 0.001708 -0.009861 +P 10.24608 10.24608 4.38946 -0.013639 -0.013639 0.003193 +P 10.24608 4.38946 10.24608 -0.013639 0.003193 -0.013639 +P 4.38946 10.24608 10.24608 0.003193 -0.013639 -0.013639 +P 7.30724 7.30724 4.36847 0.001905 0.001905 0.013566 +P 7.30724 4.36847 7.30724 0.001905 0.013566 0.001905 +P 4.36847 7.30724 7.30724 0.013566 0.001905 0.001905 +P 1.4465 1.4465 10.24824 0.013677 0.013677 -0.020045 +P 1.4465 10.24824 1.4465 0.013677 -0.020045 0.013677 +P 10.24824 1.4465 1.4465 -0.020045 0.013677 0.013677 +P 1.43369 7.31923 4.3935 0.007926 -0.009427 0.003347 +P 1.43369 4.3935 7.31923 0.007926 0.003347 -0.009427 +P 7.31923 1.43369 4.3935 -0.009427 0.007926 0.003347 +P 4.3935 1.43369 7.31923 0.003347 0.007926 -0.009427 +P 7.31923 4.3935 1.43369 -0.009427 0.003347 0.007926 +P 4.3935 7.31923 1.43369 0.003347 -0.009427 0.007926 +P 10.22432 4.38033 4.38033 0.003415 0.010602 0.010602 +P 4.38033 10.22432 4.38033 0.010602 0.003415 0.010602 +P 4.38033 4.38033 10.22432 0.010602 0.010602 0.003415 +P 1.46686 1.46686 4.39769 -0.005499 -0.005499 -0.005538 +P 1.46686 4.39769 1.46686 -0.005499 -0.005538 -0.005499 +P 4.39769 1.46686 1.46686 -0.005538 -0.005499 -0.005499 +P 4.39238 4.39238 4.39238 0.00141 0.00141 0.00141 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17877877 stress="-11.45927 0.25861 0.25861 0.25861 -11.45927 0.25861 0.25861 0.25861 -11.45927" pbc="T T T" +In 11.68388 11.68388 8.78277 0.014326 0.014326 -0.003033 +In 11.68388 8.78277 11.68388 0.014326 -0.003033 0.014326 +In 8.78277 11.68388 11.68388 -0.003033 0.014326 0.014326 +In -0.03254 8.77557 5.8766 0.002118 0.00707 -0.002921 +In -0.03254 5.8766 8.77557 0.002118 -0.002921 0.00707 +In 8.77557 -0.03254 5.8766 0.00707 0.002118 -0.002921 +In 8.77557 5.8766 -0.03254 0.00707 -0.002921 0.002118 +In 5.8766 -0.03254 8.77557 -0.002921 0.002118 0.00707 +In 5.8766 8.77557 -0.03254 -0.002921 0.00707 0.002118 +In 8.75839 5.8493 5.8493 -0.022837 0.008968 0.008968 +In 5.8493 8.75839 5.8493 0.008968 -0.022837 0.008968 +In 5.8493 5.8493 8.75839 0.008968 0.008968 -0.022837 +In 2.92598 8.78095 8.78095 0.01198 -0.010189 -0.010189 +In 8.78095 2.92598 8.78095 -0.010189 0.01198 -0.010189 +In 8.78095 8.78095 2.92598 -0.010189 -0.010189 0.01198 +In 2.93021 0.00679 0.00679 -0.009148 -0.011738 -0.011738 +In 0.00679 2.93021 0.00679 -0.011738 -0.009148 -0.011738 +In 0.00679 0.00679 2.93021 -0.011738 -0.011738 -0.009148 +In 2.92384 -0.01807 5.85023 0.004665 0.00429 -0.008864 +In -0.01807 2.92384 5.85023 0.00429 0.004665 -0.008864 +In 2.92384 5.85023 -0.01807 0.004665 -0.008864 0.00429 +In -0.01807 5.85023 2.92384 0.00429 -0.008864 0.004665 +In 5.85023 2.92384 -0.01807 -0.008864 0.004665 0.00429 +In 5.85023 -0.01807 2.92384 -0.008864 0.00429 0.004665 +In 2.89689 5.84184 5.84184 0.03469 0.019215 0.019215 +In 5.84184 2.89689 5.84184 0.019215 0.03469 0.019215 +In 5.84184 5.84184 2.89689 0.019215 0.019215 0.03469 +In 2.90707 2.90707 8.77055 0.028873 0.028873 -0.007097 +In 2.90707 8.77055 2.90707 0.028873 -0.007097 0.028873 +In 8.77055 2.90707 2.90707 -0.007097 0.028873 0.028873 +In 2.9291 2.9291 2.9291 -0.000799 -0.000799 -0.000799 +P 8.76437 8.76437 8.76437 0.01346 0.01346 0.01346 +P 10.18139 10.18139 10.18139 -0.02168 -0.02168 -0.02168 +P 10.14751 7.36407 7.36407 0.022468 0.014865 0.014865 +P 7.36407 10.14751 7.36407 0.014865 0.022468 0.014865 +P 7.36407 7.36407 10.14751 0.014865 0.014865 0.022468 +P 1.4559 10.23536 7.31981 -0.024136 -0.007255 -0.00495 +P 1.4559 7.31981 10.23536 -0.024136 -0.00495 -0.007255 +P 10.23536 1.4559 7.31981 -0.007255 -0.024136 -0.00495 +P 10.23536 7.31981 1.4559 -0.007255 -0.00495 -0.024136 +P 7.31981 1.4559 10.23536 -0.00495 -0.024136 -0.007255 +P 7.31981 10.23536 1.4559 -0.00495 -0.007255 -0.024136 +P 10.24405 10.24405 4.38968 -0.008614 -0.008614 -0.008548 +P 10.24405 4.38968 10.24405 -0.008614 -0.008548 -0.008614 +P 4.38968 10.24405 10.24405 -0.008548 -0.008614 -0.008614 +P 7.30716 7.30716 4.37053 -0.000788 -0.000788 -0.009073 +P 7.30716 4.37053 7.30716 -0.000788 -0.009073 -0.000788 +P 4.37053 7.30716 7.30716 -0.009073 -0.000788 -0.000788 +P 1.44742 1.44742 10.24518 0.003016 0.003016 -0.003595 +P 1.44742 10.24518 1.44742 0.003016 -0.003595 0.003016 +P 10.24518 1.44742 1.44742 -0.003595 0.003016 0.003016 +P 1.43325 7.31788 4.39191 0.018963 0.003875 0.008101 +P 1.43325 4.39191 7.31788 0.018963 0.008101 0.003875 +P 7.31788 1.43325 4.39191 0.003875 0.018963 0.008101 +P 4.39191 1.43325 7.31788 0.008101 0.018963 0.003875 +P 7.31788 4.39191 1.43325 0.003875 0.008101 0.018963 +P 4.39191 7.31788 1.43325 0.008101 0.003875 0.018963 +P 10.22535 4.38415 4.38415 0.002586 -0.010541 -0.010541 +P 4.38415 10.22535 4.38415 -0.010541 0.002586 -0.010541 +P 4.38415 4.38415 10.22535 -0.010541 -0.010541 0.002586 +P 1.46746 1.46746 4.40055 -0.020793 -0.020793 -0.041713 +P 1.46746 4.40055 1.46746 -0.020793 -0.041713 -0.020793 +P 4.40055 1.46746 1.46746 -0.041713 -0.020793 -0.020793 +P 4.3918 4.3918 4.3918 -0.012769 -0.012769 -0.012769 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18153031 stress="-11.46489 0.25816 0.25816 0.25816 -11.46489 0.25816 0.25816 0.25816 -11.46489" pbc="T T T" +In 11.68494 11.68494 8.7798 0.007407 0.007407 0.006209 +In 11.68494 8.7798 11.68494 0.007407 0.006209 0.007407 +In 8.7798 11.68494 11.68494 0.006209 0.007407 0.007407 +In -0.03233 8.77476 5.87523 0.001123 0.00455 -0.01202 +In -0.03233 5.87523 8.77476 0.001123 -0.01202 0.00455 +In 8.77476 -0.03233 5.87523 0.00455 0.001123 -0.01202 +In 8.77476 5.87523 -0.03233 0.00455 -0.01202 0.001123 +In 5.87523 -0.03233 8.77476 -0.01202 0.001123 0.00455 +In 5.87523 8.77476 -0.03233 -0.01202 0.00455 0.001123 +In 8.75796 5.85204 5.85204 0.000708 0.013488 0.013488 +In 5.85204 8.75796 5.85204 0.013488 0.000708 0.013488 +In 5.85204 5.85204 8.75796 0.013488 0.013488 0.000708 +In 2.92495 8.77923 8.77923 -0.003647 -0.003347 -0.003347 +In 8.77923 2.92495 8.77923 -0.003347 -0.003647 -0.003347 +In 8.77923 8.77923 2.92495 -0.003347 -0.003347 -0.003647 +In 2.92942 0.00519 0.00519 -0.017786 -0.017895 -0.017895 +In 0.00519 2.92942 0.00519 -0.017895 -0.017786 -0.017895 +In 0.00519 0.00519 2.92942 -0.017895 -0.017895 -0.017786 +In 2.92433 -0.01717 5.84907 -0.006499 0.006762 0.00069 +In -0.01717 2.92433 5.84907 0.006762 -0.006499 0.00069 +In 2.92433 5.84907 -0.01717 -0.006499 0.00069 0.006762 +In -0.01717 5.84907 2.92433 0.006762 0.00069 -0.006499 +In 5.84907 2.92433 -0.01717 0.00069 -0.006499 0.006762 +In 5.84907 -0.01717 2.92433 0.00069 0.006762 -0.006499 +In 2.89882 5.84293 5.84293 0.026822 0.003804 0.003804 +In 5.84293 2.89882 5.84293 0.003804 0.026822 0.003804 +In 5.84293 5.84293 2.89882 0.003804 0.003804 0.026822 +In 2.91144 2.91144 8.76994 0.00534 0.00534 -0.003555 +In 2.91144 8.76994 2.91144 0.00534 -0.003555 0.00534 +In 8.76994 2.91144 2.91144 -0.003555 0.00534 0.00534 +In 2.92727 2.92727 2.92727 0.000802 0.000802 0.000802 +P 8.77027 8.77027 8.77027 -0.004977 -0.004977 -0.004977 +P 10.17949 10.17949 10.17949 -0.005485 -0.005485 -0.005485 +P 10.15239 7.3673 7.3673 0.004489 0.001581 0.001581 +P 7.3673 10.15239 7.3673 0.001581 0.004489 0.001581 +P 7.3673 7.3673 10.15239 0.001581 0.001581 0.004489 +P 1.4539 10.23462 7.31728 0.002257 -0.002367 0.000918 +P 1.4539 7.31728 10.23462 0.002257 0.000918 -0.002367 +P 10.23462 1.4539 7.31728 -0.002367 0.002257 0.000918 +P 10.23462 7.31728 1.4539 -0.002367 0.000918 0.002257 +P 7.31728 1.4539 10.23462 0.000918 0.002257 -0.002367 +P 7.31728 10.23462 1.4539 0.000918 -0.002367 0.002257 +P 10.24198 10.24198 4.38896 -0.005043 -0.005043 -0.011643 +P 10.24198 4.38896 10.24198 -0.005043 -0.011643 -0.005043 +P 4.38896 10.24198 10.24198 -0.011643 -0.005043 -0.005043 +P 7.30703 7.30703 4.37083 0.002974 0.002974 0.002253 +P 7.30703 4.37083 7.30703 0.002974 0.002253 0.002974 +P 4.37083 7.30703 7.30703 0.002253 0.002974 0.002974 +P 1.44827 1.44827 10.24302 0.005352 0.005352 -0.004632 +P 1.44827 10.24302 1.44827 0.005352 -0.004632 0.005352 +P 10.24302 1.44827 1.44827 -0.004632 0.005352 0.005352 +P 1.43491 7.31747 4.39179 0.013948 0.001031 0.009327 +P 1.43491 4.39179 7.31747 0.013948 0.009327 0.001031 +P 7.31747 1.43491 4.39179 0.001031 0.013948 0.009327 +P 4.39179 1.43491 7.31747 0.009327 0.013948 0.001031 +P 7.31747 4.39179 1.43491 0.001031 0.009327 0.013948 +P 4.39179 7.31747 1.43491 0.009327 0.001031 0.013948 +P 10.22622 4.38533 4.38533 -0.002779 0.006097 0.006097 +P 4.38533 10.22622 4.38533 0.006097 -0.002779 0.006097 +P 4.38533 4.38533 10.22622 0.006097 0.006097 -0.002779 +P 1.46572 1.46572 4.39803 -0.015445 -0.015445 -0.028992 +P 1.46572 4.39803 1.46572 -0.015445 -0.028992 -0.015445 +P 4.39803 1.46572 1.46572 -0.028992 -0.015445 -0.015445 +P 4.39017 4.39017 4.39017 -0.005854 -0.005854 -0.005854 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18206784 stress="-11.46403 0.25915 0.25915 0.25915 -11.46403 0.25915 0.25915 0.25915 -11.46403" pbc="T T T" +In 11.68564 11.68564 8.77781 0.002902 0.002902 0.01248 +In 11.68564 8.77781 11.68564 0.002902 0.01248 0.002902 +In 8.77781 11.68564 11.68564 0.01248 0.002902 0.002902 +In -0.03219 8.77422 5.87432 0.000442 0.002959 -0.018126 +In -0.03219 5.87432 8.77422 0.000442 -0.018126 0.002959 +In 8.77422 -0.03219 5.87432 0.002959 0.000442 -0.018126 +In 8.77422 5.87432 -0.03219 0.002959 -0.018126 0.000442 +In 5.87432 -0.03219 8.77422 -0.018126 0.000442 0.002959 +In 5.87432 8.77422 -0.03219 -0.018126 0.002959 0.000442 +In 8.75767 5.85387 5.85387 0.016305 0.016431 0.016431 +In 5.85387 8.75767 5.85387 0.016431 0.016305 0.016431 +In 5.85387 5.85387 8.75767 0.016431 0.016431 0.016305 +In 2.92427 8.77808 8.77808 -0.013979 0.001249 0.001249 +In 8.77808 2.92427 8.77808 0.001249 -0.013979 0.001249 +In 8.77808 8.77808 2.92427 0.001249 0.001249 -0.013979 +In 2.92889 0.00412 0.00412 -0.023633 -0.021981 -0.021981 +In 0.00412 2.92889 0.00412 -0.021981 -0.023633 -0.021981 +In 0.00412 0.00412 2.92889 -0.021981 -0.021981 -0.023633 +In 2.92465 -0.01657 5.84829 -0.013982 0.008354 0.007048 +In -0.01657 2.92465 5.84829 0.008354 -0.013982 0.007048 +In 2.92465 5.84829 -0.01657 -0.013982 0.007048 0.008354 +In -0.01657 5.84829 2.92465 0.008354 0.007048 -0.013982 +In 5.84829 2.92465 -0.01657 0.007048 -0.013982 0.008354 +In 5.84829 -0.01657 2.92465 0.007048 0.008354 -0.013982 +In 2.90011 5.84365 5.84365 0.021553 -0.006513 -0.006513 +In 5.84365 2.90011 5.84365 -0.006513 0.021553 -0.006513 +In 5.84365 5.84365 2.90011 -0.006513 -0.006513 0.021553 +In 2.91436 2.91436 8.76953 -0.010476 -0.010476 -0.001312 +In 2.91436 8.76953 2.91436 -0.010476 -0.001312 -0.010476 +In 8.76953 2.91436 2.91436 -0.001312 -0.010476 -0.010476 +In 2.92606 2.92606 2.92606 0.001928 0.001928 0.001928 +P 8.77422 8.77422 8.77422 -0.017868 -0.017868 -0.017868 +P 10.17821 10.17821 10.17821 0.005845 0.005845 0.005845 +P 10.15566 7.36945 7.36945 -0.007784 -0.007163 -0.007163 +P 7.36945 10.15566 7.36945 -0.007163 -0.007784 -0.007163 +P 7.36945 7.36945 10.15566 -0.007163 -0.007163 -0.007784 +P 1.45256 10.23413 7.31558 0.019891 0.000955 0.004867 +P 1.45256 7.31558 10.23413 0.019891 0.004867 0.000955 +P 10.23413 1.45256 7.31558 0.000955 0.019891 0.004867 +P 10.23413 7.31558 1.45256 0.000955 0.004867 0.019891 +P 7.31558 1.45256 10.23413 0.004867 0.019891 0.000955 +P 7.31558 10.23413 1.45256 0.004867 0.000955 0.019891 +P 10.2406 10.2406 4.38847 -0.002674 -0.002674 -0.013703 +P 10.2406 4.38847 10.2406 -0.002674 -0.013703 -0.002674 +P 4.38847 10.2406 10.2406 -0.013703 -0.002674 -0.002674 +P 7.30695 7.30695 4.37103 0.00551 0.00551 0.009867 +P 7.30695 4.37103 7.30695 0.00551 0.009867 0.00551 +P 4.37103 7.30695 7.30695 0.009867 0.00551 0.00551 +P 1.44884 1.44884 10.24157 0.006864 0.006864 -0.005275 +P 1.44884 10.24157 1.44884 0.006864 -0.005275 0.006864 +P 10.24157 1.44884 1.44884 -0.005275 0.006864 0.006864 +P 1.43601 7.31719 4.39171 0.010584 -0.000875 0.010143 +P 1.43601 4.39171 7.31719 0.010584 0.010143 -0.000875 +P 7.31719 1.43601 4.39171 -0.000875 0.010584 0.010143 +P 4.39171 1.43601 7.31719 0.010143 0.010584 -0.000875 +P 7.31719 4.39171 1.43601 -0.000875 0.010143 0.010584 +P 4.39171 7.31719 1.43601 0.010143 -0.000875 0.010584 +P 10.2268 4.38613 4.38613 -0.006268 0.017201 0.017201 +P 4.38613 10.2268 4.38613 0.017201 -0.006268 0.017201 +P 4.38613 4.38613 10.2268 0.017201 0.017201 -0.006268 +P 1.46456 1.46456 4.39634 -0.011859 -0.011859 -0.020465 +P 1.46456 4.39634 1.46456 -0.011859 -0.020465 -0.011859 +P 4.39634 1.46456 1.46456 -0.020465 -0.011859 -0.011859 +P 4.38908 4.38908 4.38908 -0.001188 -0.001188 -0.001188 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18416245 stress="-11.46907 0.17599 0.17599 0.17599 -11.46907 0.17599 0.17599 0.17599 -11.46907" pbc="T T T" +In 11.68673 11.68673 8.77713 -0.004724 -0.004724 0.003805 +In 11.68673 8.77713 11.68673 -0.004724 0.003805 -0.004724 +In 8.77713 11.68673 11.68673 0.003805 -0.004724 -0.004724 +In -0.032 8.77398 5.87127 0.004912 0.004816 -0.004617 +In -0.032 5.87127 8.77398 0.004912 -0.004617 0.004816 +In 8.77398 -0.032 5.87127 0.004816 0.004912 -0.004617 +In 8.77398 5.87127 -0.032 0.004816 -0.004617 0.004912 +In 5.87127 -0.032 8.77398 -0.004617 0.004912 0.004816 +In 5.87127 8.77398 -0.032 -0.004617 0.004816 0.004912 +In 8.75923 5.85769 5.85769 0.01167 0.005677 0.005677 +In 5.85769 8.75923 5.85769 0.005677 0.01167 0.005677 +In 5.85769 5.85769 8.75923 0.005677 0.005677 0.01167 +In 2.92194 8.777 8.777 -0.005152 -0.004049 -0.004049 +In 8.777 2.92194 8.777 -0.004049 -0.005152 -0.004049 +In 8.777 8.777 2.92194 -0.004049 -0.004049 -0.005152 +In 2.92563 0.00047 0.00047 -0.018263 -0.011086 -0.011086 +In 0.00047 2.92563 0.00047 -0.011086 -0.018263 -0.011086 +In 0.00047 0.00047 2.92563 -0.011086 -0.011086 -0.018263 +In 2.9234 -0.01497 5.84826 0.000206 0.008578 -0.001914 +In -0.01497 2.9234 5.84826 0.008578 0.000206 -0.001914 +In 2.9234 5.84826 -0.01497 0.000206 -0.001914 0.008578 +In -0.01497 5.84826 2.9234 0.008578 -0.001914 0.000206 +In 5.84826 2.9234 -0.01497 -0.001914 0.000206 0.008578 +In 5.84826 -0.01497 2.9234 -0.001914 0.008578 0.000206 +In 2.90395 5.84368 5.84368 0.010508 -0.002061 -0.002061 +In 5.84368 2.90395 5.84368 -0.002061 0.010508 -0.002061 +In 5.84368 5.84368 2.90395 -0.002061 -0.002061 0.010508 +In 2.91626 2.91626 8.76894 -0.000422 -0.000422 0.00493 +In 2.91626 8.76894 2.91626 -0.000422 0.00493 -0.000422 +In 8.76894 2.91626 2.91626 0.00493 -0.000422 -0.000422 +In 2.92498 2.92498 2.92498 -0.004324 -0.004324 -0.004324 +P 8.77637 8.77637 8.77637 -0.023595 -0.023595 -0.023595 +P 10.17753 10.17753 10.17753 0.015853 0.015853 0.015853 +P 10.15824 7.37092 7.37092 0.000166 -0.001748 -0.001748 +P 7.37092 10.15824 7.37092 -0.001748 0.000166 -0.001748 +P 7.37092 7.37092 10.15824 -0.001748 -0.001748 0.000166 +P 1.45341 10.23371 7.31433 0.001646 0.005601 0.004196 +P 1.45341 7.31433 10.23371 0.001646 0.004196 0.005601 +P 10.23371 1.45341 7.31433 0.005601 0.001646 0.004196 +P 10.23371 7.31433 1.45341 0.005601 0.004196 0.001646 +P 7.31433 1.45341 10.23371 0.004196 0.001646 0.005601 +P 7.31433 10.23371 1.45341 0.004196 0.005601 0.001646 +P 10.23883 10.23883 4.38639 -0.002284 -0.002284 -0.008611 +P 10.23883 4.38639 10.23883 -0.002284 -0.008611 -0.002284 +P 4.38639 10.23883 10.23883 -0.008611 -0.002284 -0.002284 +P 7.30749 7.30749 4.37238 0.007624 0.007624 0.015248 +P 7.30749 4.37238 7.30749 0.007624 0.015248 0.007624 +P 4.37238 7.30749 7.30749 0.015248 0.007624 0.007624 +P 1.45022 1.45022 10.23943 -0.001659 -0.001659 -0.003387 +P 1.45022 10.23943 1.45022 -0.001659 -0.003387 -0.001659 +P 10.23943 1.45022 1.45022 -0.003387 -0.001659 -0.001659 +P 1.4384 7.3168 4.39278 0.004057 -0.009419 -0.002047 +P 1.4384 4.39278 7.3168 0.004057 -0.002047 -0.009419 +P 7.3168 1.4384 4.39278 -0.009419 0.004057 -0.002047 +P 4.39278 1.4384 7.3168 -0.002047 0.004057 -0.009419 +P 7.3168 4.39278 1.4384 -0.009419 -0.002047 0.004057 +P 4.39278 7.3168 1.4384 -0.002047 -0.009419 0.004057 +P 10.2267 4.38894 4.38894 0.004161 0.00931 0.00931 +P 4.38894 10.2267 4.38894 0.00931 0.004161 0.00931 +P 4.38894 4.38894 10.2267 0.00931 0.00931 0.004161 +P 1.46197 1.46197 4.39222 -0.008691 -0.008691 -0.005389 +P 1.46197 4.39222 1.46197 -0.008691 -0.005389 -0.008691 +P 4.39222 1.46197 1.46197 -0.005389 -0.008691 -0.008691 +P 4.38779 4.38779 4.38779 -0.001431 -0.001431 -0.001431 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18466424 stress="-11.47031 0.1137 0.1137 0.1137 -11.47031 0.1137 0.1137 0.1137 -11.47031" pbc="T T T" +In 11.68755 11.68755 8.77661 -0.01047 -0.01047 -0.002809 +In 11.68755 8.77661 11.68755 -0.01047 -0.002809 -0.01047 +In 8.77661 11.68755 11.68755 -0.002809 -0.01047 -0.01047 +In -0.03185 8.77381 5.86897 0.00827 0.006214 0.005534 +In -0.03185 5.86897 8.77381 0.00827 0.005534 0.006214 +In 8.77381 -0.03185 5.86897 0.006214 0.00827 0.005534 +In 8.77381 5.86897 -0.03185 0.006214 0.005534 0.00827 +In 5.86897 -0.03185 8.77381 0.005534 0.00827 0.006214 +In 5.86897 8.77381 -0.03185 0.005534 0.006214 0.00827 +In 8.76042 5.8606 5.8606 0.008039 -0.002575 -0.002575 +In 5.8606 8.76042 5.8606 -0.002575 0.008039 -0.002575 +In 5.8606 5.8606 8.76042 -0.002575 -0.002575 0.008039 +In 2.92018 8.77618 8.77618 0.001568 -0.008089 -0.008089 +In 8.77618 2.92018 8.77618 -0.008089 0.001568 -0.008089 +In 8.77618 8.77618 2.92018 -0.008089 -0.008089 0.001568 +In 2.92316 -0.0023 -0.0023 -0.014317 -0.002817 -0.002817 +In -0.0023 2.92316 -0.0023 -0.002817 -0.014317 -0.002817 +In -0.0023 -0.0023 2.92316 -0.002817 -0.002817 -0.014317 +In 2.92245 -0.01376 5.84825 0.010939 0.008764 -0.008737 +In -0.01376 2.92245 5.84825 0.008764 0.010939 -0.008737 +In 2.92245 5.84825 -0.01376 0.010939 -0.008737 0.008764 +In -0.01376 5.84825 2.92245 0.008764 -0.008737 0.010939 +In 5.84825 2.92245 -0.01376 -0.008737 0.010939 0.008764 +In 5.84825 -0.01376 2.92245 -0.008737 0.008764 0.010939 +In 2.90686 5.8437 5.8437 0.002174 0.001319 0.001319 +In 5.8437 2.90686 5.8437 0.001319 0.002174 0.001319 +In 5.8437 5.8437 2.90686 0.001319 0.001319 0.002174 +In 2.91771 2.91771 8.7685 0.007223 0.007223 0.009677 +In 2.91771 8.7685 2.91771 0.007223 0.009677 0.007223 +In 8.7685 2.91771 2.91771 0.009677 0.007223 0.007223 +In 2.92417 2.92417 2.92417 -0.0091 -0.0091 -0.0091 +P 8.778 8.778 8.778 -0.02805 -0.02805 -0.02805 +P 10.17701 10.17701 10.17701 0.023536 0.023536 0.023536 +P 10.1602 7.37204 7.37204 0.006218 0.002405 0.002405 +P 7.37204 10.1602 7.37204 0.002405 0.006218 0.002405 +P 7.37204 7.37204 10.1602 0.002405 0.002405 0.006218 +P 1.45406 10.2334 7.31338 -0.012167 0.009153 0.003677 +P 1.45406 7.31338 10.2334 -0.012167 0.003677 0.009153 +P 10.2334 1.45406 7.31338 0.009153 -0.012167 0.003677 +P 10.2334 7.31338 1.45406 0.009153 0.003677 -0.012167 +P 7.31338 1.45406 10.2334 0.003677 -0.012167 0.009153 +P 7.31338 10.2334 1.45406 0.003677 0.009153 -0.012167 +P 10.23749 10.23749 4.3848 -0.001999 -0.001999 -0.00471 +P 10.23749 4.3848 10.23749 -0.001999 -0.00471 -0.001999 +P 4.3848 10.23749 10.23749 -0.00471 -0.001999 -0.001999 +P 7.3079 7.3079 4.37339 0.009253 0.009253 0.019357 +P 7.3079 4.37339 7.3079 0.009253 0.019357 0.009253 +P 4.37339 7.3079 7.3079 0.019357 0.009253 0.009253 +P 1.45128 1.45128 10.2378 -0.008112 -0.008112 -0.001877 +P 1.45128 10.2378 1.45128 -0.008112 -0.001877 -0.008112 +P 10.2378 1.45128 1.45128 -0.001877 -0.008112 -0.008112 +P 1.44021 7.3165 4.3936 -0.000891 -0.015871 -0.011261 +P 1.44021 4.3936 7.3165 -0.000891 -0.011261 -0.015871 +P 7.3165 1.44021 4.3936 -0.015871 -0.000891 -0.011261 +P 4.3936 1.44021 7.3165 -0.011261 -0.000891 -0.015871 +P 7.3165 4.3936 1.44021 -0.015871 -0.011261 -0.000891 +P 4.3936 7.3165 1.44021 -0.011261 -0.015871 -0.000891 +P 10.22663 4.39107 4.39107 0.012112 0.003307 0.003307 +P 4.39107 10.22663 4.39107 0.003307 0.012112 0.003307 +P 4.39107 4.39107 10.22663 0.003307 0.003307 0.012112 +P 1.46 1.46 4.38908 -0.006244 -0.006244 0.006162 +P 1.46 4.38908 1.46 -0.006244 0.006162 -0.006244 +P 4.38908 1.46 1.46 0.006162 -0.006244 -0.006244 +P 4.38681 4.38681 4.38681 -0.001627 -0.001627 -0.001627 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18592815 stress="-11.45879 0.11367 0.11367 0.11367 -11.45879 0.11367 0.11367 0.11367 -11.45879" pbc="T T T" +In 11.68697 11.68697 8.77573 -0.00768 -0.00768 0.002791 +In 11.68697 8.77573 11.68697 -0.00768 0.002791 -0.00768 +In 8.77573 11.68697 11.68697 0.002791 -0.00768 -0.00768 +In -0.03061 8.77445 5.86744 0.007672 0.002992 -0.001071 +In -0.03061 5.86744 8.77445 0.007672 -0.001071 0.002992 +In 8.77445 -0.03061 5.86744 0.002992 0.007672 -0.001071 +In 8.77445 5.86744 -0.03061 0.002992 -0.001071 0.007672 +In 5.86744 -0.03061 8.77445 -0.001071 0.007672 0.002992 +In 5.86744 8.77445 -0.03061 -0.001071 0.002992 0.007672 +In 8.76263 5.86309 5.86309 0.011942 -0.002817 -0.002817 +In 5.86309 8.76263 5.86309 -0.002817 0.011942 -0.002817 +In 5.86309 5.86309 8.76263 -0.002817 -0.002817 0.011942 +In 2.91866 8.77432 8.77432 -0.003742 -0.002424 -0.002424 +In 8.77432 2.91866 8.77432 -0.002424 -0.003742 -0.002424 +In 8.77432 8.77432 2.91866 -0.002424 -0.002424 -0.003742 +In 2.91885 -0.00538 -0.00538 0.001046 0.004493 0.004493 +In -0.00538 2.91885 -0.00538 0.004493 0.001046 0.004493 +In -0.00538 -0.00538 2.91885 0.004493 0.004493 0.001046 +In 2.92297 -0.01143 5.84708 -0.004468 -0.003894 -0.004722 +In -0.01143 2.92297 5.84708 -0.003894 -0.004468 -0.004722 +In 2.92297 5.84708 -0.01143 -0.004468 -0.004722 -0.003894 +In -0.01143 5.84708 2.92297 -0.003894 -0.004722 -0.004468 +In 5.84708 2.92297 -0.01143 -0.004722 -0.004468 -0.003894 +In 5.84708 -0.01143 2.92297 -0.004722 -0.003894 -0.004468 +In 2.90999 5.84389 5.84389 0.004246 0.008078 0.008078 +In 5.84389 2.90999 5.84389 0.008078 0.004246 0.008078 +In 5.84389 5.84389 2.90999 0.008078 0.008078 0.004246 +In 2.92007 2.92007 8.76934 0.003636 0.003636 0.008934 +In 2.92007 8.76934 2.92007 0.003636 0.008934 0.003636 +In 8.76934 2.92007 2.92007 0.008934 0.003636 0.003636 +In 2.92217 2.92217 2.92217 -0.009701 -0.009701 -0.009701 +P 8.7759 8.7759 8.7759 -0.003627 -0.003627 -0.003627 +P 10.1796 10.1796 10.1796 0.00439 0.00439 0.00439 +P 10.16293 7.37344 7.37344 0.001235 -0.000722 -0.000722 +P 7.37344 10.16293 7.37344 -0.000722 0.001235 -0.000722 +P 7.37344 7.37344 10.16293 -0.000722 -0.000722 0.001235 +P 1.45308 10.23429 7.31294 0.005094 0.007675 -0.00691 +P 1.45308 7.31294 10.23429 0.005094 -0.00691 0.007675 +P 10.23429 1.45308 7.31294 0.007675 0.005094 -0.00691 +P 10.23429 7.31294 1.45308 0.007675 -0.00691 0.005094 +P 7.31294 1.45308 10.23429 -0.00691 0.005094 0.007675 +P 7.31294 10.23429 1.45308 -0.00691 0.007675 0.005094 +P 10.23591 10.23591 4.38264 -0.001184 -0.001184 0.001886 +P 10.23591 4.38264 10.23591 -0.001184 0.001886 -0.001184 +P 4.38264 10.23591 10.23591 0.001886 -0.001184 -0.001184 +P 7.30952 7.30952 4.37694 -0.004694 -0.004694 0.003329 +P 7.30952 4.37694 7.30952 -0.004694 0.003329 -0.004694 +P 4.37694 7.30952 7.30952 0.003329 -0.004694 -0.004694 +P 1.45124 1.45124 10.23597 -0.00519 -0.00519 -0.011778 +P 1.45124 10.23597 1.45124 -0.00519 -0.011778 -0.00519 +P 10.23597 1.45124 1.45124 -0.011778 -0.00519 -0.00519 +P 1.44186 7.31412 4.39291 0.001747 0.005328 0.000434 +P 1.44186 4.39291 7.31412 0.001747 0.000434 0.005328 +P 7.31412 1.44186 4.39291 0.005328 0.001747 0.000434 +P 4.39291 1.44186 7.31412 0.000434 0.001747 0.005328 +P 7.31412 4.39291 1.44186 0.005328 0.000434 0.001747 +P 4.39291 7.31412 1.44186 0.000434 0.005328 0.001747 +P 10.22815 4.39359 4.39359 0.005214 -0.00486 -0.00486 +P 4.39359 10.22815 4.39359 -0.00486 0.005214 -0.00486 +P 4.39359 4.39359 10.22815 -0.00486 -0.00486 0.005214 +P 1.45726 1.45726 4.38684 -0.002132 -0.002132 -0.000745 +P 1.45726 4.38684 1.45726 -0.002132 -0.000745 -0.002132 +P 4.38684 1.45726 1.45726 -0.000745 -0.002132 -0.002132 +P 4.38564 4.38564 4.38564 -0.004181 -0.004181 -0.004181 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18595908 stress="-11.45653 0.11377 0.11377 0.11377 -11.45653 0.11377 0.11377 0.11377 -11.45653" pbc="T T T" +In 11.68687 11.68687 8.77558 -0.007216 -0.007216 0.003722 +In 11.68687 8.77558 11.68687 -0.007216 0.003722 -0.007216 +In 8.77558 11.68687 11.68687 0.003722 -0.007216 -0.007216 +In -0.0304 8.77456 5.86718 0.007587 0.00244 -0.002229 +In -0.0304 5.86718 8.77456 0.007587 -0.002229 0.00244 +In 8.77456 -0.0304 5.86718 0.00244 0.007587 -0.002229 +In 8.77456 5.86718 -0.0304 0.00244 -0.002229 0.007587 +In 5.86718 -0.0304 8.77456 -0.002229 0.007587 0.00244 +In 5.86718 8.77456 -0.0304 -0.002229 0.00244 0.007587 +In 8.76301 5.86352 5.86352 0.012666 -0.002834 -0.002834 +In 5.86352 8.76301 5.86352 -0.002834 0.012666 -0.002834 +In 5.86352 5.86352 8.76301 -0.002834 -0.002834 0.012666 +In 2.9184 8.774 8.774 -0.004672 -0.001486 -0.001486 +In 8.774 2.9184 8.774 -0.001486 -0.004672 -0.001486 +In 8.774 8.774 2.9184 -0.001486 -0.001486 -0.004672 +In 2.91811 -0.00591 -0.00591 0.003664 0.005718 0.005718 +In -0.00591 2.91811 -0.00591 0.005718 0.003664 0.005718 +In -0.00591 -0.00591 2.91811 0.005718 0.005718 0.003664 +In 2.92305 -0.01102 5.84688 -0.007114 -0.006024 -0.00407 +In -0.01102 2.92305 5.84688 -0.006024 -0.007114 -0.00407 +In 2.92305 5.84688 -0.01102 -0.007114 -0.00407 -0.006024 +In -0.01102 5.84688 2.92305 -0.006024 -0.00407 -0.007114 +In 5.84688 2.92305 -0.01102 -0.00407 -0.007114 -0.006024 +In 5.84688 -0.01102 2.92305 -0.00407 -0.006024 -0.007114 +In 2.91053 5.84393 5.84393 0.004636 0.009222 0.009222 +In 5.84393 2.91053 5.84393 0.009222 0.004636 0.009222 +In 5.84393 5.84393 2.91053 0.009222 0.009222 0.004636 +In 2.92048 2.92048 8.76948 0.003076 0.003076 0.008815 +In 2.92048 8.76948 2.92048 0.003076 0.008815 0.003076 +In 8.76948 2.92048 2.92048 0.008815 0.003076 0.003076 +In 2.92183 2.92183 2.92183 -0.00984 -0.00984 -0.00984 +P 8.77553 8.77553 8.77553 0.00056 0.00056 0.00056 +P 10.18005 10.18005 10.18005 0.00113 0.00113 0.00113 +P 10.1634 7.37369 7.37369 0.0004 -0.00125 -0.00125 +P 7.37369 10.1634 7.37369 -0.00125 0.0004 -0.00125 +P 7.37369 7.37369 10.1634 -0.00125 -0.00125 0.0004 +P 1.45292 10.23445 7.31287 0.008066 0.007412 -0.008737 +P 1.45292 7.31287 10.23445 0.008066 -0.008737 0.007412 +P 10.23445 1.45292 7.31287 0.007412 0.008066 -0.008737 +P 10.23445 7.31287 1.45292 0.007412 -0.008737 0.008066 +P 7.31287 1.45292 10.23445 -0.008737 0.008066 0.007412 +P 7.31287 10.23445 1.45292 -0.008737 0.007412 0.008066 +P 10.23564 10.23564 4.38227 -0.001053 -0.001053 0.003019 +P 10.23564 4.38227 10.23564 -0.001053 0.003019 -0.001053 +P 4.38227 10.23564 10.23564 0.003019 -0.001053 -0.001053 +P 7.3098 7.3098 4.37755 -0.007089 -0.007089 0.00058 +P 7.3098 4.37755 7.3098 -0.007089 0.00058 -0.007089 +P 4.37755 7.3098 7.3098 0.00058 -0.007089 -0.007089 +P 1.45123 1.45123 10.23565 -0.004679 -0.004679 -0.013498 +P 1.45123 10.23565 1.45123 -0.004679 -0.013498 -0.004679 +P 10.23565 1.45123 1.45123 -0.013498 -0.004679 -0.004679 +P 1.44214 7.31372 4.39279 0.002213 0.008981 0.00245 +P 1.44214 4.39279 7.31372 0.002213 0.00245 0.008981 +P 7.31372 1.44214 4.39279 0.008981 0.002213 0.00245 +P 4.39279 1.44214 7.31372 0.00245 0.002213 0.008981 +P 7.31372 4.39279 1.44214 0.008981 0.00245 0.002213 +P 4.39279 7.31372 1.44214 0.00245 0.008981 0.002213 +P 10.22841 4.39402 4.39402 0.004028 -0.006258 -0.006258 +P 4.39402 10.22841 4.39402 -0.006258 0.004028 -0.006258 +P 4.39402 4.39402 10.22841 -0.006258 -0.006258 0.004028 +P 1.45679 1.45679 4.38645 -0.001443 -0.001443 -0.001939 +P 1.45679 4.38645 1.45679 -0.001443 -0.001939 -0.001443 +P 4.38645 1.45679 1.45679 -0.001939 -0.001443 -0.001443 +P 4.38543 4.38543 4.38543 -0.004639 -0.004639 -0.004639 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18633756 stress="-11.45855 0.15715 0.15715 0.15715 -11.45855 0.15715 0.15715 0.15715 -11.45855" pbc="T T T" +In 11.68564 11.68564 8.77571 2.6e-5 2.6e-5 -0.008028 +In 11.68564 8.77571 11.68564 2.6e-5 -0.008028 2.6e-5 +In 8.77571 11.68564 11.68564 -0.008028 2.6e-5 2.6e-5 +In -0.02883 8.77517 5.86621 -0.001 0.001906 -0.002184 +In -0.02883 5.86621 8.77517 -0.001 -0.002184 0.001906 +In 8.77517 -0.02883 5.86621 0.001906 -0.001 -0.002184 +In 8.77517 5.86621 -0.02883 0.001906 -0.002184 -0.001 +In 5.86621 -0.02883 8.77517 -0.002184 -0.001 0.001906 +In 5.86621 8.77517 -0.02883 -0.002184 0.001906 -0.001 +In 8.76569 5.86421 5.86421 0.002311 -0.002835 -0.002835 +In 5.86421 8.76569 5.86421 -0.002835 0.002311 -0.002835 +In 5.86421 5.86421 8.76569 -0.002835 -0.002835 0.002311 +In 2.91711 8.77299 8.77299 0.002132 -0.000827 -0.000827 +In 8.77299 2.91711 8.77299 -0.000827 0.002132 -0.000827 +In 8.77299 8.77299 2.91711 -0.000827 -0.000827 0.002132 +In 2.91675 -0.00646 -0.00646 -0.001549 -0.002872 -0.002872 +In -0.00646 2.91675 -0.00646 -0.002872 -0.001549 -0.002872 +In -0.00646 -0.00646 2.91675 -0.002872 -0.002872 -0.001549 +In 2.92231 -0.01084 5.84582 0.003542 0.007564 0.00239 +In -0.01084 2.92231 5.84582 0.007564 0.003542 0.00239 +In 2.92231 5.84582 -0.01084 0.003542 0.00239 0.007564 +In -0.01084 5.84582 2.92231 0.007564 0.00239 0.003542 +In 5.84582 2.92231 -0.01084 0.00239 0.003542 0.007564 +In 5.84582 -0.01084 2.92231 0.00239 0.007564 0.003542 +In 2.91251 5.84526 5.84526 -0.002445 -0.003607 -0.003607 +In 5.84526 2.91251 5.84526 -0.003607 -0.002445 -0.003607 +In 5.84526 5.84526 2.91251 -0.003607 -0.003607 -0.002445 +In 2.92192 2.92192 8.77104 -0.004813 -0.004813 -0.001886 +In 2.92192 8.77104 2.92192 -0.004813 -0.001886 -0.004813 +In 8.77104 2.92192 2.92192 -0.001886 -0.004813 -0.004813 +In 2.91963 2.91963 2.91963 0.000745 0.000745 0.000745 +P 8.7747 8.7747 8.7747 0.005068 0.005068 0.005068 +P 10.18132 10.18132 10.18132 -0.009499 -0.009499 -0.009499 +P 10.16463 7.37412 7.37412 0.004878 0.000277 0.000277 +P 7.37412 10.16463 7.37412 0.000277 0.004878 0.000277 +P 7.37412 7.37412 10.16463 0.000277 0.000277 0.004878 +P 1.4536 10.23584 7.31149 0.000331 -0.003227 0.003084 +P 1.4536 7.31149 10.23584 0.000331 0.003084 -0.003227 +P 10.23584 1.4536 7.31149 -0.003227 0.000331 0.003084 +P 10.23584 7.31149 1.4536 -0.003227 0.003084 0.000331 +P 7.31149 1.4536 10.23584 0.003084 0.000331 -0.003227 +P 7.31149 10.23584 1.4536 0.003084 -0.003227 0.000331 +P 10.23482 10.23482 4.38175 0.000907 0.000907 0.000292 +P 10.23482 4.38175 10.23482 0.000907 0.000292 0.000907 +P 4.38175 10.23482 10.23482 0.000292 0.000907 0.000907 +P 7.30953 7.30953 4.37916 0.003673 0.003673 0.002888 +P 7.30953 4.37916 7.30953 0.003673 0.002888 0.003673 +P 4.37916 7.30953 7.30953 0.002888 0.003673 0.003673 +P 1.45058 1.45058 10.23302 -0.000284 -0.000284 0.002595 +P 1.45058 10.23302 1.45058 -0.000284 0.002595 -0.000284 +P 10.23302 1.45058 1.45058 0.002595 -0.000284 -0.000284 +P 1.44316 7.31391 4.39283 0.001172 0.000869 -0.001568 +P 1.44316 4.39283 7.31391 0.001172 -0.001568 0.000869 +P 7.31391 1.44316 4.39283 0.000869 0.001172 -0.001568 +P 4.39283 1.44316 7.31391 -0.001568 0.001172 0.000869 +P 7.31391 4.39283 1.44316 0.000869 -0.001568 0.001172 +P 4.39283 7.31391 1.44316 -0.001568 0.000869 0.001172 +P 10.22962 4.39426 4.39426 0.0043 -0.003223 -0.003223 +P 4.39426 10.22962 4.39426 -0.003223 0.0043 -0.003223 +P 4.39426 4.39426 10.22962 -0.003223 -0.003223 0.0043 +P 1.45541 1.45541 4.38521 0.002665 0.002665 -0.000981 +P 1.45541 4.38521 1.45541 0.002665 -0.000981 0.002665 +P 4.38521 1.45541 1.45541 -0.000981 0.002665 0.002665 +P 4.3843 4.3843 4.3843 -0.004754 -0.004754 -0.004754 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18634863 stress="-11.45772 0.14987 0.14987 0.14987 -11.45772 0.14987 0.14987 0.14987 -11.45772" pbc="T T T" +In 11.68584 11.68584 8.77569 -0.0011 -0.0011 -0.0061 +In 11.68584 8.77569 11.68584 -0.0011 -0.0061 -0.0011 +In 8.77569 11.68584 11.68584 -0.0061 -0.0011 -0.0011 +In -0.02909 8.77507 5.86637 0.000337 0.001967 -0.002136 +In -0.02909 5.86637 8.77507 0.000337 -0.002136 0.001967 +In 8.77507 -0.02909 5.86637 0.001967 0.000337 -0.002136 +In 8.77507 5.86637 -0.02909 0.001967 -0.002136 0.000337 +In 5.86637 -0.02909 8.77507 -0.002136 0.000337 0.001967 +In 5.86637 8.77507 -0.02909 -0.002136 0.001967 0.000337 +In 8.76525 5.8641 5.8641 0.003882 -0.002868 -0.002868 +In 5.8641 8.76525 5.8641 -0.002868 0.003882 -0.002868 +In 5.8641 5.8641 8.76525 -0.002868 -0.002868 0.003882 +In 2.91733 8.77315 8.77315 0.001087 -0.000869 -0.000869 +In 8.77315 2.91733 8.77315 -0.000869 0.001087 -0.000869 +In 8.77315 8.77315 2.91733 -0.000869 -0.000869 0.001087 +In 2.91698 -0.00637 -0.00637 -0.000645 -0.00143 -0.00143 +In -0.00637 2.91698 -0.00637 -0.00143 -0.000645 -0.00143 +In -0.00637 -0.00637 2.91698 -0.00143 -0.00143 -0.000645 +In 2.92243 -0.01087 5.84599 0.001825 0.00532 0.001376 +In -0.01087 2.92243 5.84599 0.00532 0.001825 0.001376 +In 2.92243 5.84599 -0.01087 0.001825 0.001376 0.00532 +In -0.01087 5.84599 2.92243 0.00532 0.001376 0.001825 +In 5.84599 2.92243 -0.01087 0.001376 0.001825 0.00532 +In 5.84599 -0.01087 2.92243 0.001376 0.00532 0.001825 +In 2.91218 5.84504 5.84504 -0.001361 -0.001532 -0.001532 +In 5.84504 2.91218 5.84504 -0.001532 -0.001361 -0.001532 +In 5.84504 5.84504 2.91218 -0.001532 -0.001532 -0.001361 +In 2.92168 2.92168 8.77079 -0.003597 -0.003597 -0.000221 +In 2.92168 8.77079 2.92168 -0.003597 -0.000221 -0.003597 +In 8.77079 2.92168 2.92168 -0.000221 -0.003597 -0.003597 +In 2.91999 2.91999 2.91999 -0.000876 -0.000876 -0.000876 +P 8.77484 8.77484 8.77484 0.004304 0.004304 0.004304 +P 10.18111 10.18111 10.18111 -0.007723 -0.007723 -0.007723 +P 10.16443 7.37405 7.37405 0.004122 1.5e-5 1.5e-5 +P 7.37405 10.16443 7.37405 1.5e-5 0.004122 1.5e-5 +P 7.37405 7.37405 10.16443 1.5e-5 1.5e-5 0.004122 +P 1.45348 10.23561 7.31172 0.001606 -0.001478 0.001118 +P 1.45348 7.31172 10.23561 0.001606 0.001118 -0.001478 +P 10.23561 1.45348 7.31172 -0.001478 0.001606 0.001118 +P 10.23561 7.31172 1.45348 -0.001478 0.001118 0.001606 +P 7.31172 1.45348 10.23561 0.001118 0.001606 -0.001478 +P 7.31172 10.23561 1.45348 0.001118 -0.001478 0.001606 +P 10.23495 10.23495 4.38183 0.000601 0.000601 0.000742 +P 10.23495 4.38183 10.23495 0.000601 0.000742 0.000601 +P 4.38183 10.23495 10.23495 0.000742 0.000601 0.000601 +P 7.30957 7.30957 4.37889 0.001891 0.001891 0.002476 +P 7.30957 4.37889 7.30957 0.001891 0.002476 0.001891 +P 4.37889 7.30957 7.30957 0.002476 0.001891 0.001891 +P 1.45068 1.45068 10.23346 -0.001011 -0.001011 -3.5e-5 +P 1.45068 10.23346 1.45068 -0.001011 -3.5e-5 -0.001011 +P 10.23346 1.45068 1.45068 -3.5e-5 -0.001011 -0.001011 +P 1.44299 7.31388 4.39282 0.001349 0.002226 -0.000887 +P 1.44299 4.39282 7.31388 0.001349 -0.000887 0.002226 +P 7.31388 1.44299 4.39282 0.002226 0.001349 -0.000887 +P 4.39282 1.44299 7.31388 -0.000887 0.001349 0.002226 +P 7.31388 4.39282 1.44299 0.002226 -0.000887 0.001349 +P 4.39282 7.31388 1.44299 -0.000887 0.002226 0.001349 +P 10.22942 4.39422 4.39422 0.004252 -0.003737 -0.003737 +P 4.39422 10.22942 4.39422 -0.003737 0.004252 -0.003737 +P 4.39422 4.39422 10.22942 -0.003737 -0.003737 0.004252 +P 1.45563 1.45563 4.38542 0.001991 0.001991 -0.001147 +P 1.45563 4.38542 1.45563 0.001991 -0.001147 0.001991 +P 4.38542 1.45563 1.45563 -0.001147 0.001991 0.001991 +P 4.38448 4.38448 4.38448 -0.004712 -0.004712 -0.004712 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61887743 stress="-14.33647 -1.28947 -1.28947 -1.28947 -14.33647 -1.28947 -1.28947 -1.28947 -14.33647" pbc="T T T" +In 11.58584 11.58584 8.79152 0.021572 0.021572 0.025361 +In 11.58584 8.79152 11.58584 0.021572 0.025361 0.021572 +In 8.79152 11.58584 11.58584 0.025361 0.021572 0.021572 +In 0.0331 8.81615 5.86756 -0.002209 -0.032823 0.01053 +In 0.0331 5.86756 8.81615 -0.002209 0.01053 -0.032823 +In 8.81615 0.0331 5.86756 -0.032823 -0.002209 0.01053 +In 8.81615 5.86756 0.0331 -0.032823 0.01053 -0.002209 +In 5.86756 0.0331 8.81615 0.01053 -0.002209 -0.032823 +In 5.86756 8.81615 0.0331 0.01053 -0.032823 -0.002209 +In 8.80602 5.88959 5.88959 -0.001425 -0.004118 -0.004118 +In 5.88959 8.80602 5.88959 -0.004118 -0.001425 -0.004118 +In 5.88959 5.88959 8.80602 -0.004118 -0.004118 -0.001425 +In 2.94116 8.78342 8.78342 -0.004335 0.005572 0.005572 +In 8.78342 2.94116 8.78342 0.005572 -0.004335 0.005572 +In 8.78342 8.78342 2.94116 0.005572 0.005572 -0.004335 +In 2.89837 11.70113 11.70113 0.009158 -0.003536 -0.003536 +In 11.70113 2.89837 11.70113 -0.003536 0.009158 -0.003536 +In 11.70113 11.70113 2.89837 -0.003536 -0.003536 0.009158 +In 2.93406 0.01006 5.84511 -0.00991 -0.007434 0.016973 +In 0.01006 2.93406 5.84511 -0.007434 -0.00991 0.016973 +In 2.93406 5.84511 0.01006 -0.00991 0.016973 -0.007434 +In 0.01006 5.84511 2.93406 -0.007434 0.016973 -0.00991 +In 5.84511 2.93406 0.01006 0.016973 -0.00991 -0.007434 +In 5.84511 0.01006 2.93406 0.016973 -0.007434 -0.00991 +In 2.94458 5.8663 5.8663 0.014566 0.007829 0.007829 +In 5.8663 2.94458 5.8663 0.007829 0.014566 0.007829 +In 5.8663 5.8663 2.94458 0.007829 0.007829 0.014566 +In 2.89854 2.89854 8.7992 -0.009305 -0.009305 -0.068814 +In 2.89854 8.7992 2.89854 -0.009305 -0.068814 -0.009305 +In 8.7992 2.89854 2.89854 -0.068814 -0.009305 -0.009305 +In 2.92681 2.92681 2.92681 0.019445 0.019445 0.019445 +P 8.37548 8.37548 8.37548 0.022207 0.022207 0.022207 +P 9.95835 9.95835 9.95835 0.042799 0.042799 0.042799 +P 10.2378 7.39739 7.39739 -0.042414 -0.026416 -0.026416 +P 7.39739 10.2378 7.39739 -0.026416 -0.042414 -0.026416 +P 7.39739 7.39739 10.2378 -0.026416 -0.026416 -0.042414 +P 1.48264 10.26237 7.33325 0.016758 0.023292 -0.011311 +P 1.48264 7.33325 10.26237 0.016758 -0.011311 0.023292 +P 10.26237 1.48264 7.33325 0.023292 0.016758 -0.011311 +P 10.26237 7.33325 1.48264 0.023292 -0.011311 0.016758 +P 7.33325 1.48264 10.26237 -0.011311 0.016758 0.023292 +P 7.33325 10.26237 1.48264 -0.011311 0.023292 0.016758 +P 10.25119 10.25119 4.40147 0.011456 0.011456 -0.025102 +P 10.25119 4.40147 10.25119 0.011456 -0.025102 0.011456 +P 4.40147 10.25119 10.25119 -0.025102 0.011456 0.011456 +P 7.33019 7.33019 4.41606 -0.00543 -0.00543 -0.005979 +P 7.33019 4.41606 7.33019 -0.00543 -0.005979 -0.00543 +P 4.41606 7.33019 7.33019 -0.005979 -0.00543 -0.00543 +P 1.39874 1.39874 10.21609 -0.003255 -0.003255 0.002477 +P 1.39874 10.21609 1.39874 -0.003255 0.002477 -0.003255 +P 10.21609 1.39874 1.39874 0.002477 -0.003255 -0.003255 +P 1.46706 7.31666 4.39915 -0.016792 0.013778 0.005195 +P 1.46706 4.39915 7.31666 -0.016792 0.005195 0.013778 +P 7.31666 1.46706 4.39915 0.013778 -0.016792 0.005195 +P 4.39915 1.46706 7.31666 0.005195 -0.016792 0.013778 +P 7.31666 4.39915 1.46706 0.013778 0.005195 -0.016792 +P 4.39915 7.31666 1.46706 0.005195 0.013778 -0.016792 +P 10.2325 4.38998 4.38998 0.046313 0.007045 0.007045 +P 4.38998 10.2325 4.38998 0.007045 0.046313 0.007045 +P 4.38998 4.38998 10.2325 0.007045 0.007045 0.046313 +P 1.45805 1.45805 4.37718 -0.010394 -0.010394 -0.011111 +P 1.45805 4.37718 1.45805 -0.010394 -0.011111 -0.010394 +P 4.37718 1.45805 1.45805 -0.011111 -0.010394 -0.010394 +P 4.39543 4.39543 4.39543 -0.017281 -0.017281 -0.017281 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18646754 stress="-11.45656 0.12284 0.12284 0.12284 -11.45656 0.12284 0.12284 0.12284 -11.45656" pbc="T T T" +In 11.68547 11.68547 8.77491 -0.000892 -0.000892 -0.003601 +In 11.68547 8.77491 11.68547 -0.000892 -0.003601 -0.000892 +In 8.77491 11.68547 11.68547 -0.003601 -0.000892 -0.000892 +In -0.02876 8.77544 5.86592 -0.000198 -0.000413 0.00106 +In -0.02876 5.86592 8.77544 -0.000198 0.00106 -0.000413 +In 8.77544 -0.02876 5.86592 -0.000413 -0.000198 0.00106 +In 8.77544 5.86592 -0.02876 -0.000413 0.00106 -0.000198 +In 5.86592 -0.02876 8.77544 0.00106 -0.000198 -0.000413 +In 5.86592 8.77544 -0.02876 0.00106 -0.000413 -0.000198 +In 8.76626 5.86385 5.86385 0.002877 -0.000989 -0.000989 +In 5.86385 8.76626 5.86385 -0.000989 0.002877 -0.000989 +In 5.86385 5.86385 8.76626 -0.000989 -0.000989 0.002877 +In 2.91723 8.77285 8.77285 0.003053 0.000475 0.000475 +In 8.77285 2.91723 8.77285 0.000475 0.003053 0.000475 +In 8.77285 8.77285 2.91723 0.000475 0.000475 0.003053 +In 2.91664 -0.00666 -0.00666 -9.3e-5 -0.000643 -0.000643 +In -0.00666 2.91664 -0.00666 -0.000643 -9.3e-5 -0.000643 +In -0.00666 -0.00666 2.91664 -0.000643 -0.000643 -9.3e-5 +In 2.92253 -0.01013 5.84598 0.001019 0.003682 0.002203 +In -0.01013 2.92253 5.84598 0.003682 0.001019 0.002203 +In 2.92253 5.84598 -0.01013 0.001019 0.002203 0.003682 +In -0.01013 5.84598 2.92253 0.003682 0.002203 0.001019 +In 5.84598 2.92253 -0.01013 0.002203 0.001019 0.003682 +In 5.84598 -0.01013 2.92253 0.002203 0.003682 0.001019 +In 2.91237 5.84509 5.84509 0.001019 -0.001416 -0.001416 +In 5.84509 2.91237 5.84509 -0.001416 0.001019 -0.001416 +In 5.84509 5.84509 2.91237 -0.001416 -0.001416 0.001019 +In 2.92147 2.92147 8.77104 -0.002186 -0.002186 -0.00025 +In 2.92147 8.77104 2.92147 -0.002186 -0.00025 -0.002186 +In 8.77104 2.92147 2.92147 -0.00025 -0.002186 -0.002186 +In 2.91947 2.91947 2.91947 -0.000342 -0.000342 -0.000342 +P 8.77525 8.77525 8.77525 0.000131 0.000131 0.000131 +P 10.18033 10.18033 10.18033 -0.005154 -0.005154 -0.005154 +P 10.1652 7.37413 7.37413 0.006118 -5.6e-5 -5.6e-5 +P 7.37413 10.1652 7.37413 -5.6e-5 0.006118 -5.6e-5 +P 7.37413 7.37413 10.1652 -5.6e-5 -5.6e-5 0.006118 +P 1.45382 10.23568 7.31161 0.001362 -0.000887 -0.000981 +P 1.45382 7.31161 10.23568 0.001362 -0.000981 -0.000887 +P 10.23568 1.45382 7.31161 -0.000887 0.001362 -0.000981 +P 10.23568 7.31161 1.45382 -0.000887 -0.000981 0.001362 +P 7.31161 1.45382 10.23568 -0.000981 0.001362 -0.000887 +P 7.31161 10.23568 1.45382 -0.000981 -0.000887 0.001362 +P 10.23488 10.23488 4.38183 8.8e-5 8.8e-5 -0.002222 +P 10.23488 4.38183 10.23488 8.8e-5 -0.002222 8.8e-5 +P 4.38183 10.23488 10.23488 -0.002222 8.8e-5 8.8e-5 +P 7.30977 7.30977 4.37951 -0.000532 -0.000532 0.00076 +P 7.30977 4.37951 7.30977 -0.000532 0.00076 -0.000532 +P 4.37951 7.30977 7.30977 0.00076 -0.000532 -0.000532 +P 1.45043 1.45043 10.23297 -0.00349 -0.00349 0.002543 +P 1.45043 10.23297 1.45043 -0.00349 0.002543 -0.00349 +P 10.23297 1.45043 1.45043 0.002543 -0.00349 -0.00349 +P 1.44335 7.31421 4.39271 0.001458 0.000377 0.000515 +P 1.44335 4.39271 7.31421 0.001458 0.000515 0.000377 +P 7.31421 1.44335 4.39271 0.000377 0.001458 0.000515 +P 4.39271 1.44335 7.31421 0.000515 0.001458 0.000377 +P 7.31421 4.39271 1.44335 0.000377 0.000515 0.001458 +P 4.39271 7.31421 1.44335 0.000515 0.000377 0.001458 +P 10.2302 4.39377 4.39377 0.0022 -0.002081 -0.002081 +P 4.39377 10.2302 4.39377 -0.002081 0.0022 -0.002081 +P 4.39377 4.39377 10.2302 -0.002081 -0.002081 0.0022 +P 1.45564 1.45564 4.38504 -0.00093 -0.00093 -0.000604 +P 1.45564 4.38504 1.45564 -0.00093 -0.000604 -0.00093 +P 4.38504 1.45564 1.45564 -0.000604 -0.00093 -0.00093 +P 4.38365 4.38365 4.38365 0.000473 0.000473 0.000473 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18650668 stress="-11.45521 0.09577 0.09577 0.09577 -11.45521 0.09577 0.09577 0.09577 -11.45521" pbc="T T T" +In 11.68509 11.68509 8.77412 -0.000614 -0.000614 -0.001172 +In 11.68509 8.77412 11.68509 -0.000614 -0.001172 -0.000614 +In 8.77412 11.68509 11.68509 -0.001172 -0.000614 -0.000614 +In -0.02842 8.77582 5.86545 -0.000789 -0.002809 0.004329 +In -0.02842 5.86545 8.77582 -0.000789 0.004329 -0.002809 +In 8.77582 -0.02842 5.86545 -0.002809 -0.000789 0.004329 +In 8.77582 5.86545 -0.02842 -0.002809 0.004329 -0.000789 +In 5.86545 -0.02842 8.77582 0.004329 -0.000789 -0.002809 +In 5.86545 8.77582 -0.02842 0.004329 -0.002809 -0.000789 +In 8.76728 5.86359 5.86359 0.00185 0.000847 0.000847 +In 5.86359 8.76728 5.86359 0.000847 0.00185 0.000847 +In 5.86359 5.86359 8.76728 0.000847 0.000847 0.00185 +In 2.91714 8.77255 8.77255 0.005118 0.001828 0.001828 +In 8.77255 2.91714 8.77255 0.001828 0.005118 0.001828 +In 8.77255 8.77255 2.91714 0.001828 0.001828 0.005118 +In 2.9163 -0.00695 -0.00695 0.000455 0.000109 0.000109 +In -0.00695 2.9163 -0.00695 0.000109 0.000455 0.000109 +In -0.00695 -0.00695 2.9163 0.000109 0.000109 0.000455 +In 2.92264 -0.00938 5.84597 0.000277 0.002115 0.003107 +In -0.00938 2.92264 5.84597 0.002115 0.000277 0.003107 +In 2.92264 5.84597 -0.00938 0.000277 0.003107 0.002115 +In -0.00938 5.84597 2.92264 0.002115 0.003107 0.000277 +In 5.84597 2.92264 -0.00938 0.003107 0.000277 0.002115 +In 5.84597 -0.00938 2.92264 0.003107 0.002115 0.000277 +In 2.91255 5.84513 5.84513 0.003386 -0.001348 -0.001348 +In 5.84513 2.91255 5.84513 -0.001348 0.003386 -0.001348 +In 5.84513 5.84513 2.91255 -0.001348 -0.001348 0.003386 +In 2.92126 2.92126 8.77131 -0.000901 -0.000901 -0.000316 +In 2.92126 8.77131 2.92126 -0.000901 -0.000316 -0.000901 +In 8.77131 2.92126 2.92126 -0.000316 -0.000901 -0.000901 +In 2.91894 2.91894 2.91894 0.000223 0.000223 0.000223 +P 8.77567 8.77567 8.77567 -0.004138 -0.004138 -0.004138 +P 10.17953 10.17953 10.17953 -0.002531 -0.002531 -0.002531 +P 10.16598 7.37422 7.37422 0.008105 -0.000147 -0.000147 +P 7.37422 10.16598 7.37422 -0.000147 0.008105 -0.000147 +P 7.37422 7.37422 10.16598 -0.000147 -0.000147 0.008105 +P 1.45416 10.23574 7.3115 0.001098 -0.000289 -0.003119 +P 1.45416 7.3115 10.23574 0.001098 -0.003119 -0.000289 +P 10.23574 1.45416 7.3115 -0.000289 0.001098 -0.003119 +P 10.23574 7.3115 1.45416 -0.000289 -0.003119 0.001098 +P 7.3115 1.45416 10.23574 -0.003119 0.001098 -0.000289 +P 7.3115 10.23574 1.45416 -0.003119 -0.000289 0.001098 +P 10.23481 10.23481 4.38183 -0.000402 -0.000402 -0.00522 +P 10.23481 4.38183 10.23481 -0.000402 -0.00522 -0.000402 +P 4.38183 10.23481 10.23481 -0.00522 -0.000402 -0.000402 +P 7.30998 7.30998 4.38014 -0.002978 -0.002978 -0.001031 +P 7.30998 4.38014 7.30998 -0.002978 -0.001031 -0.002978 +P 4.38014 7.30998 7.30998 -0.001031 -0.002978 -0.002978 +P 1.45017 1.45017 10.23247 -0.005986 -0.005986 0.005188 +P 1.45017 10.23247 1.45017 -0.005986 0.005188 -0.005986 +P 10.23247 1.45017 1.45017 0.005188 -0.005986 -0.005986 +P 1.44372 7.31454 4.3926 0.001565 -0.001474 0.001944 +P 1.44372 4.3926 7.31454 0.001565 0.001944 -0.001474 +P 7.31454 1.44372 4.3926 -0.001474 0.001565 0.001944 +P 4.3926 1.44372 7.31454 0.001944 0.001565 -0.001474 +P 7.31454 4.3926 1.44372 -0.001474 0.001944 0.001565 +P 4.3926 7.31454 1.44372 0.001944 -0.001474 0.001565 +P 10.23099 4.39331 4.39331 0.000122 -0.000397 -0.000397 +P 4.39331 10.23099 4.39331 -0.000397 0.000122 -0.000397 +P 4.39331 4.39331 10.23099 -0.000397 -0.000397 0.000122 +P 1.45565 1.45565 4.38466 -0.003869 -0.003869 -3.5e-5 +P 1.45565 4.38466 1.45565 -0.003869 -3.5e-5 -0.003869 +P 4.38466 1.45565 1.45565 -3.5e-5 -0.003869 -0.003869 +P 4.38281 4.38281 4.38281 0.005793 0.005793 0.005793 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18659346 stress="-11.45479 0.09051 0.09051 0.09051 -11.45479 0.09051 0.09051 0.09051 -11.45479" pbc="T T T" +In 11.68481 11.68481 8.77354 -0.001205 -0.001205 -0.001178 +In 11.68481 8.77354 11.68481 -0.001205 -0.001178 -0.001205 +In 8.77354 11.68481 11.68481 -0.001178 -0.001205 -0.001205 +In -0.02827 8.77585 5.86547 8.8e-5 -0.00155 0.001609 +In -0.02827 5.86547 8.77585 8.8e-5 0.001609 -0.00155 +In 8.77585 -0.02827 5.86547 -0.00155 8.8e-5 0.001609 +In 8.77585 5.86547 -0.02827 -0.00155 0.001609 8.8e-5 +In 5.86547 -0.02827 8.77585 0.001609 8.8e-5 -0.00155 +In 5.86547 8.77585 -0.02827 0.001609 -0.00155 8.8e-5 +In 8.76805 5.86349 5.86349 0.000629 0.001542 0.001542 +In 5.86349 8.76805 5.86349 0.001542 0.000629 0.001542 +In 5.86349 5.86349 8.76805 0.001542 0.001542 0.000629 +In 2.91745 8.77249 8.77249 0.002609 5.1e-5 5.1e-5 +In 8.77249 2.91745 8.77249 5.1e-5 0.002609 5.1e-5 +In 8.77249 8.77249 2.91745 5.1e-5 5.1e-5 0.002609 +In 2.91612 -0.00713 -0.00713 -0.000176 3.0e-5 3.0e-5 +In -0.00713 2.91612 -0.00713 3.0e-5 -0.000176 3.0e-5 +In -0.00713 -0.00713 2.91612 3.0e-5 3.0e-5 -0.000176 +In 2.92272 -0.00876 5.84618 0.000481 0.000392 0.001266 +In -0.00876 2.92272 5.84618 0.000392 0.000481 0.001266 +In 2.92272 5.84618 -0.00876 0.000481 0.001266 0.000392 +In -0.00876 5.84618 2.92272 0.000392 0.001266 0.000481 +In 5.84618 2.92272 -0.00876 0.001266 0.000481 0.000392 +In 5.84618 -0.00876 2.92272 0.001266 0.000392 0.000481 +In 2.91292 5.84506 5.84506 0.002448 -0.000467 -0.000467 +In 5.84506 2.91292 5.84506 -0.000467 0.002448 -0.000467 +In 5.84506 5.84506 2.91292 -0.000467 -0.000467 0.002448 +In 2.92106 2.92106 8.77145 -0.001739 -0.001739 0.001569 +In 2.92106 8.77145 2.92106 -0.001739 0.001569 -0.001739 +In 8.77145 2.92106 2.92106 0.001569 -0.001739 -0.001739 +In 2.91863 2.91863 2.91863 0.001195 0.001195 0.001195 +P 8.77564 8.77564 8.77564 -0.003845 -0.003845 -0.003845 +P 10.17885 10.17885 10.17885 -0.002864 -0.002864 -0.002864 +P 10.16706 7.37426 7.37426 0.004397 -0.000864 -0.000864 +P 7.37426 10.16706 7.37426 -0.000864 0.004397 -0.000864 +P 7.37426 7.37426 10.16706 -0.000864 -0.000864 0.004397 +P 1.45446 10.23576 7.31121 0.000858 -0.000435 -0.001351 +P 1.45446 7.31121 10.23576 0.000858 -0.001351 -0.000435 +P 10.23576 1.45446 7.31121 -0.000435 0.000858 -0.001351 +P 10.23576 7.31121 1.45446 -0.000435 -0.001351 0.000858 +P 7.31121 1.45446 10.23576 -0.001351 0.000858 -0.000435 +P 7.31121 10.23576 1.45446 -0.001351 -0.000435 0.000858 +P 10.23473 10.23473 4.38146 0.000179 0.000179 -0.000157 +P 10.23473 4.38146 10.23473 0.000179 -0.000157 0.000179 +P 4.38146 10.23473 10.23473 -0.000157 0.000179 0.000179 +P 7.30989 7.30989 4.38046 -0.001797 -0.001797 -4.1e-5 +P 7.30989 4.38046 7.30989 -0.001797 -4.1e-5 -0.001797 +P 4.38046 7.30989 7.30989 -4.1e-5 -0.001797 -0.001797 +P 1.44958 1.44958 10.23254 -0.003811 -0.003811 0.002619 +P 1.44958 10.23254 1.44958 -0.003811 0.002619 -0.003811 +P 10.23254 1.44958 1.44958 0.002619 -0.003811 -0.003811 +P 1.44407 7.31464 4.39267 0.001505 -0.001246 0.002365 +P 1.44407 4.39267 7.31464 0.001505 0.002365 -0.001246 +P 7.31464 1.44407 4.39267 -0.001246 0.001505 0.002365 +P 4.39267 1.44407 7.31464 0.002365 0.001505 -0.001246 +P 7.31464 4.39267 1.44407 -0.001246 0.002365 0.001505 +P 4.39267 7.31464 1.44407 0.002365 -0.001246 0.001505 +P 10.2315 4.393 4.393 5.0e-5 0.000711 0.000711 +P 4.393 10.2315 4.393 0.000711 5.0e-5 0.000711 +P 4.393 4.393 10.2315 0.000711 0.000711 5.0e-5 +P 1.45537 1.45537 4.38441 -0.002611 -0.002611 0.000768 +P 1.45537 4.38441 1.45537 -0.002611 0.000768 -0.002611 +P 4.38441 1.45537 1.45537 0.000768 -0.002611 -0.002611 +P 4.3827 4.3827 4.3827 0.003976 0.003976 0.003976 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18663875 stress="-11.45469 0.08287 0.08287 0.08287 -11.45469 0.08287 0.08287 0.08287 -11.45469" pbc="T T T" +In 11.68445 11.68445 8.77278 -0.002025 -0.002025 -0.001224 +In 11.68445 8.77278 11.68445 -0.002025 -0.001224 -0.002025 +In 8.77278 11.68445 11.68445 -0.001224 -0.002025 -0.002025 +In -0.02807 8.77589 5.8655 0.001202 2.9e-5 -0.001858 +In -0.02807 5.8655 8.77589 0.001202 -0.001858 2.9e-5 +In 8.77589 -0.02807 5.8655 2.9e-5 0.001202 -0.001858 +In 8.77589 5.8655 -0.02807 2.9e-5 -0.001858 0.001202 +In 5.8655 -0.02807 8.77589 -0.001858 0.001202 2.9e-5 +In 5.8655 8.77589 -0.02807 -0.001858 2.9e-5 0.001202 +In 8.76906 5.86337 5.86337 -0.001003 0.00246 0.00246 +In 5.86337 8.76906 5.86337 0.00246 -0.001003 0.00246 +In 5.86337 5.86337 8.76906 0.00246 0.00246 -0.001003 +In 2.91786 8.77242 8.77242 -0.000577 -0.002169 -0.002169 +In 8.77242 2.91786 8.77242 -0.002169 -0.000577 -0.002169 +In 8.77242 8.77242 2.91786 -0.002169 -0.002169 -0.000577 +In 2.91589 -0.00736 -0.00736 -0.000941 -1.4e-5 -1.4e-5 +In -0.00736 2.91589 -0.00736 -1.4e-5 -0.000941 -1.4e-5 +In -0.00736 -0.00736 2.91589 -1.4e-5 -1.4e-5 -0.000941 +In 2.92284 -0.00795 5.84647 0.00072 -0.001901 -0.001102 +In -0.00795 2.92284 5.84647 -0.001901 0.00072 -0.001102 +In 2.92284 5.84647 -0.00795 0.00072 -0.001102 -0.001901 +In -0.00795 5.84647 2.92284 -0.001901 -0.001102 0.00072 +In 5.84647 2.92284 -0.00795 -0.001102 0.00072 -0.001901 +In 5.84647 -0.00795 2.92284 -0.001102 -0.001901 0.00072 +In 2.91339 5.84497 5.84497 0.001267 0.000633 0.000633 +In 5.84497 2.91339 5.84497 0.000633 0.001267 0.000633 +In 5.84497 5.84497 2.91339 0.000633 0.000633 0.001267 +In 2.9208 2.9208 8.77163 -0.002777 -0.002777 0.003938 +In 2.9208 8.77163 2.9208 -0.002777 0.003938 -0.002777 +In 8.77163 2.9208 2.9208 0.003938 -0.002777 -0.002777 +In 2.91822 2.91822 2.91822 0.002524 0.002524 0.002524 +P 8.77559 8.77559 8.77559 -0.003517 -0.003517 -0.003517 +P 10.17796 10.17796 10.17796 -0.003264 -0.003264 -0.003264 +P 10.16847 7.37431 7.37431 -0.000401 -0.001783 -0.001783 +P 7.37431 10.16847 7.37431 -0.001783 -0.000401 -0.001783 +P 7.37431 7.37431 10.16847 -0.001783 -0.001783 -0.000401 +P 1.45484 10.23578 7.31082 0.000543 -0.00062 0.00094 +P 1.45484 7.31082 10.23578 0.000543 0.00094 -0.00062 +P 10.23578 1.45484 7.31082 -0.00062 0.000543 0.00094 +P 10.23578 7.31082 1.45484 -0.00062 0.00094 0.000543 +P 7.31082 1.45484 10.23578 0.00094 0.000543 -0.00062 +P 7.31082 10.23578 1.45484 0.00094 -0.00062 0.000543 +P 10.23463 10.23463 4.38096 0.000915 0.000915 0.006399 +P 10.23463 4.38096 10.23463 0.000915 0.006399 0.000915 +P 4.38096 10.23463 10.23463 0.006399 0.000915 0.000915 +P 7.30977 7.30977 4.38088 -0.000268 -0.000268 0.001257 +P 7.30977 4.38088 7.30977 -0.000268 0.001257 -0.000268 +P 4.38088 7.30977 7.30977 0.001257 -0.000268 -0.000268 +P 1.4488 1.4488 10.23263 -0.001005 -0.001005 -0.000711 +P 1.4488 10.23263 1.4488 -0.001005 -0.000711 -0.001005 +P 10.23263 1.4488 1.4488 -0.000711 -0.001005 -0.001005 +P 1.44452 7.31478 4.39277 0.001426 -0.00097 0.002907 +P 1.44452 4.39277 7.31478 0.001426 0.002907 -0.00097 +P 7.31478 1.44452 4.39277 -0.00097 0.001426 0.002907 +P 4.39277 1.44452 7.31478 0.002907 0.001426 -0.00097 +P 7.31478 4.39277 1.44452 -0.00097 0.002907 0.001426 +P 4.39277 7.31478 1.44452 0.002907 -0.00097 0.001426 +P 10.23216 4.39259 4.39259 -6.2e-5 0.002155 0.002155 +P 4.39259 10.23216 4.39259 0.002155 -6.2e-5 0.002155 +P 4.39259 4.39259 10.23216 0.002155 0.002155 -6.2e-5 +P 1.45501 1.45501 4.3841 -0.000994 -0.000994 0.001813 +P 1.45501 4.3841 1.45501 -0.000994 0.001813 -0.000994 +P 4.3841 1.45501 1.45501 0.001813 -0.000994 -0.000994 +P 4.38257 4.38257 4.38257 0.001616 0.001616 0.001616 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18668175 stress="-11.45381 0.05969 0.05969 0.05969 -11.45381 0.05969 0.05969 0.05969 -11.45381" pbc="T T T" +In 11.6841 11.6841 8.77233 -0.002383 -0.002383 -0.000874 +In 11.6841 8.77233 11.6841 -0.002383 -0.000874 -0.002383 +In 8.77233 11.6841 11.6841 -0.000874 -0.002383 -0.002383 +In -0.02787 8.77591 5.86535 0.001937 -0.000276 -0.000762 +In -0.02787 5.86535 8.77591 0.001937 -0.000762 -0.000276 +In 8.77591 -0.02787 5.86535 -0.000276 0.001937 -0.000762 +In 8.77591 5.86535 -0.02787 -0.000276 -0.000762 0.001937 +In 5.86535 -0.02787 8.77591 -0.000762 0.001937 -0.000276 +In 5.86535 8.77591 -0.02787 -0.000762 -0.000276 0.001937 +In 8.76942 5.86354 5.86354 -0.001194 0.00129 0.00129 +In 5.86354 8.76942 5.86354 0.00129 -0.001194 0.00129 +In 5.86354 5.86354 8.76942 0.00129 0.00129 -0.001194 +In 2.91798 8.77218 8.77218 0.00094 -0.000394 -0.000394 +In 8.77218 2.91798 8.77218 -0.000394 0.00094 -0.000394 +In 8.77218 8.77218 2.91798 -0.000394 -0.000394 0.00094 +In 2.9157 -0.00746 -0.00746 0.000413 -0.000811 -0.000811 +In -0.00746 2.9157 -0.00746 -0.000811 0.000413 -0.000811 +In -0.00746 -0.00746 2.9157 -0.000811 -0.000811 0.000413 +In 2.92295 -0.00776 5.84649 0.001284 -0.001201 -0.000295 +In -0.00776 2.92295 5.84649 -0.001201 0.001284 -0.000295 +In 2.92295 5.84649 -0.00776 0.001284 -0.000295 -0.001201 +In -0.00776 5.84649 2.92295 -0.001201 -0.000295 0.001284 +In 5.84649 2.92295 -0.00776 -0.000295 0.001284 -0.001201 +In 5.84649 -0.00776 2.92295 -0.000295 -0.001201 0.001284 +In 2.91372 5.84499 5.84499 0.001567 0.001178 0.001178 +In 5.84499 2.91372 5.84499 0.001178 0.001567 0.001178 +In 5.84499 5.84499 2.91372 0.001178 0.001178 0.001567 +In 2.92043 2.92043 8.77208 -0.000528 -0.000528 0.001935 +In 2.92043 8.77208 2.92043 -0.000528 0.001935 -0.000528 +In 8.77208 2.92043 2.92043 0.001935 -0.000528 -0.000528 +In 2.91827 2.91827 2.91827 0.001258 0.001258 0.001258 +P 8.77524 8.77524 8.77524 -0.002979 -0.002979 -0.002979 +P 10.17726 10.17726 10.17726 -0.002901 -0.002901 -0.002901 +P 10.16906 7.37417 7.37417 -0.000552 -0.000709 -0.000709 +P 7.37417 10.16906 7.37417 -0.000709 -0.000552 -0.000709 +P 7.37417 7.37417 10.16906 -0.000709 -0.000709 -0.000552 +P 1.45506 10.23574 7.31074 0.000271 -0.000431 0.001045 +P 1.45506 7.31074 10.23574 0.000271 0.001045 -0.000431 +P 10.23574 1.45506 7.31074 -0.000431 0.000271 0.001045 +P 10.23574 7.31074 1.45506 -0.000431 0.001045 0.000271 +P 7.31074 1.45506 10.23574 0.001045 0.000271 -0.000431 +P 7.31074 10.23574 1.45506 0.001045 -0.000431 0.000271 +P 10.23467 10.23467 4.38133 -0.000169 -0.000169 0.002046 +P 10.23467 4.38133 10.23467 -0.000169 0.002046 -0.000169 +P 4.38133 10.23467 10.23467 0.002046 -0.000169 -0.000169 +P 7.30969 7.30969 4.38118 0.000428 0.000428 0.001608 +P 7.30969 4.38118 7.30969 0.000428 0.001608 0.000428 +P 4.38118 7.30969 7.30969 0.001608 0.000428 0.000428 +P 1.44836 1.44836 10.2326 -0.001332 -0.001332 -0.001114 +P 1.44836 10.2326 1.44836 -0.001332 -0.001114 -0.001332 +P 10.2326 1.44836 1.44836 -0.001114 -0.001332 -0.001332 +P 1.44485 7.31475 4.39308 0.001 1.0e-6 -0.000899 +P 1.44485 4.39308 7.31475 0.001 -0.000899 1.0e-6 +P 7.31475 1.44485 4.39308 1.0e-6 0.001 -0.000899 +P 4.39308 1.44485 7.31475 -0.000899 0.001 1.0e-6 +P 7.31475 4.39308 1.44485 1.0e-6 -0.000899 0.001 +P 4.39308 7.31475 1.44485 -0.000899 1.0e-6 0.001 +P 10.23245 4.3926 4.3926 -0.002373 0.001327 0.001327 +P 4.3926 10.23245 4.3926 0.001327 -0.002373 0.001327 +P 4.3926 4.3926 10.23245 0.001327 0.001327 -0.002373 +P 1.45476 1.45476 4.38412 0.001083 0.001083 0.000471 +P 1.45476 4.38412 1.45476 0.001083 0.000471 0.001083 +P 4.38412 1.45476 1.45476 0.000471 0.001083 0.001083 +P 4.38265 4.38265 4.38265 0.000439 0.000439 0.000439 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18669351 stress="-11.45291 0.03909 0.03909 0.03909 -11.45291 0.03909 0.03909 0.03909 -11.45291" pbc="T T T" +In 11.68377 11.68377 8.77191 -0.002628 -0.002628 -0.00037 +In 11.68377 8.77191 11.68377 -0.002628 -0.00037 -0.002628 +In 8.77191 11.68377 11.68377 -0.00037 -0.002628 -0.002628 +In -0.02768 8.77593 5.8652 0.002576 -0.000549 0.000214 +In -0.02768 5.8652 8.77593 0.002576 0.000214 -0.000549 +In 8.77593 -0.02768 5.8652 -0.000549 0.002576 0.000214 +In 8.77593 5.8652 -0.02768 -0.000549 0.000214 0.002576 +In 5.8652 -0.02768 8.77593 0.000214 0.002576 -0.000549 +In 5.8652 8.77593 -0.02768 0.000214 -0.000549 0.002576 +In 8.76975 5.86369 5.86369 -0.001558 0.000244 0.000244 +In 5.86369 8.76975 5.86369 0.000244 -0.001558 0.000244 +In 5.86369 5.86369 8.76975 0.000244 0.000244 -0.001558 +In 2.9181 8.77197 8.77197 0.002255 0.001255 0.001255 +In 8.77197 2.9181 8.77197 0.001255 0.002255 0.001255 +In 8.77197 8.77197 2.9181 0.001255 0.001255 0.002255 +In 2.91552 -0.00756 -0.00756 0.001703 -0.001506 -0.001506 +In -0.00756 2.91552 -0.00756 -0.001506 0.001703 -0.001506 +In -0.00756 -0.00756 2.91552 -0.001506 -0.001506 0.001703 +In 2.92306 -0.00759 5.84652 0.001797 -0.000627 0.000423 +In -0.00759 2.92306 5.84652 -0.000627 0.001797 0.000423 +In 2.92306 5.84652 -0.00759 0.001797 0.000423 -0.000627 +In -0.00759 5.84652 2.92306 -0.000627 0.000423 0.001797 +In 5.84652 2.92306 -0.00759 0.000423 0.001797 -0.000627 +In 5.84652 -0.00759 2.92306 0.000423 -0.000627 0.001797 +In 2.91403 5.84501 5.84501 0.001734 0.001694 0.001694 +In 5.84501 2.91403 5.84501 0.001694 0.001734 0.001694 +In 5.84501 5.84501 2.91403 0.001694 0.001694 0.001734 +In 2.92009 2.92009 8.77249 0.001604 0.001604 7.5e-5 +In 2.92009 8.77249 2.92009 0.001604 7.5e-5 0.001604 +In 8.77249 2.92009 2.92009 7.5e-5 0.001604 0.001604 +In 2.91831 2.91831 2.91831 0.00019 0.00019 0.00019 +P 8.77493 8.77493 8.77493 -0.002502 -0.002502 -0.002502 +P 10.17662 10.17662 10.17662 -0.002542 -0.002542 -0.002542 +P 10.1696 7.37404 7.37404 -0.000737 0.000279 0.000279 +P 7.37404 10.1696 7.37404 0.000279 -0.000737 0.000279 +P 7.37404 7.37404 10.1696 0.000279 0.000279 -0.000737 +P 1.45526 10.23569 7.31066 2.5e-5 -0.000274 0.001139 +P 1.45526 7.31066 10.23569 2.5e-5 0.001139 -0.000274 +P 10.23569 1.45526 7.31066 -0.000274 2.5e-5 0.001139 +P 10.23569 7.31066 1.45526 -0.000274 0.001139 2.5e-5 +P 7.31066 1.45526 10.23569 0.001139 2.5e-5 -0.000274 +P 7.31066 10.23569 1.45526 0.001139 -0.000274 2.5e-5 +P 10.23471 10.23471 4.38167 -0.001163 -0.001163 -0.001944 +P 10.23471 4.38167 10.23471 -0.001163 -0.001944 -0.001163 +P 4.38167 10.23471 10.23471 -0.001944 -0.001163 -0.001163 +P 7.30962 7.30962 4.38146 0.001061 0.001061 0.001944 +P 7.30962 4.38146 7.30962 0.001061 0.001944 0.001061 +P 4.38146 7.30962 7.30962 0.001944 0.001061 0.001061 +P 1.44795 1.44795 10.23258 -0.001618 -0.001618 -0.001501 +P 1.44795 10.23258 1.44795 -0.001618 -0.001501 -0.001618 +P 10.23258 1.44795 1.44795 -0.001501 -0.001618 -0.001618 +P 1.44516 7.31472 4.39336 0.00059 0.000906 -0.004396 +P 1.44516 4.39336 7.31472 0.00059 -0.004396 0.000906 +P 7.31472 1.44516 4.39336 0.000906 0.00059 -0.004396 +P 4.39336 1.44516 7.31472 -0.004396 0.00059 0.000906 +P 7.31472 4.39336 1.44516 0.000906 -0.004396 0.00059 +P 4.39336 7.31472 1.44516 -0.004396 0.000906 0.00059 +P 10.23272 4.39262 4.39262 -0.004485 0.000551 0.000551 +P 4.39262 10.23272 4.39262 0.000551 -0.004485 0.000551 +P 4.39262 4.39262 10.23272 0.000551 0.000551 -0.004485 +P 1.45453 1.45453 4.38414 0.002991 0.002991 -0.000766 +P 1.45453 4.38414 1.45453 0.002991 -0.000766 0.002991 +P 4.38414 1.45453 1.45453 -0.000766 0.002991 0.002991 +P 4.38273 4.38273 4.38273 -0.000669 -0.000669 -0.000669 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62089551 stress="-14.27014 -1.25322 -1.25322 -1.25322 -14.27014 -1.25322 -1.25322 -1.25322 -14.27014" pbc="T T T" +In 11.58894 11.58894 8.79474 0.015833 0.015833 0.0091 +In 11.58894 8.79474 11.58894 0.015833 0.0091 0.015833 +In 8.79474 11.58894 11.58894 0.0091 0.015833 0.015833 +In 0.03203 8.81444 5.86855 -0.005194 -0.01399 0.012515 +In 0.03203 5.86855 8.81444 -0.005194 0.012515 -0.01399 +In 8.81444 0.03203 5.86855 -0.01399 -0.005194 0.012515 +In 8.81444 5.86855 0.03203 -0.01399 0.012515 -0.005194 +In 5.86855 0.03203 8.81444 0.012515 -0.005194 -0.01399 +In 5.86855 8.81444 0.03203 0.012515 -0.01399 -0.005194 +In 8.80493 5.88637 5.88637 -0.001872 -0.004773 -0.004773 +In 5.88637 8.80493 5.88637 -0.004773 -0.001872 -0.004773 +In 5.88637 5.88637 8.80493 -0.004773 -0.004773 -0.001872 +In 2.94165 8.78359 8.78359 -0.011468 0.009057 0.009057 +In 8.78359 2.94165 8.78359 0.009057 -0.011468 0.009057 +In 8.78359 8.78359 2.94165 0.009057 0.009057 -0.011468 +In 2.89722 11.70079 11.70079 0.011338 0.001086 0.001086 +In 11.70079 2.89722 11.70079 0.001086 0.011338 0.001086 +In 11.70079 11.70079 2.89722 0.001086 0.001086 0.011338 +In 2.93335 0.01025 5.84524 -0.008223 0.000403 0.009285 +In 0.01025 2.93335 5.84524 0.000403 -0.008223 0.009285 +In 2.93335 5.84524 0.01025 -0.008223 0.009285 0.000403 +In 0.01025 5.84524 2.93335 0.000403 0.009285 -0.008223 +In 5.84524 2.93335 0.01025 0.009285 -0.008223 0.000403 +In 5.84524 0.01025 2.93335 0.009285 0.000403 -0.008223 +In 2.94708 5.86718 5.86718 -0.003717 0.002172 0.002172 +In 5.86718 2.94708 5.86718 0.002172 -0.003717 0.002172 +In 5.86718 5.86718 2.94708 0.002172 0.002172 -0.003717 +In 2.89811 2.89811 8.7954 0.001735 0.001735 -0.043834 +In 2.89811 8.7954 2.89811 0.001735 -0.043834 0.001735 +In 8.7954 2.89811 2.89811 -0.043834 0.001735 0.001735 +In 2.92707 2.92707 2.92707 0.012576 0.012576 0.012576 +P 8.37893 8.37893 8.37893 0.02397 0.02397 0.02397 +P 9.96304 9.96304 9.96304 0.035025 0.035025 0.035025 +P 10.23117 7.39499 7.39499 -0.019647 -0.016769 -0.016769 +P 7.39499 10.23117 7.39499 -0.016769 -0.019647 -0.016769 +P 7.39499 7.39499 10.23117 -0.016769 -0.016769 -0.019647 +P 1.48354 10.26357 7.33316 -0.002409 0.007539 -0.004706 +P 1.48354 7.33316 10.26357 -0.002409 -0.004706 0.007539 +P 10.26357 1.48354 7.33316 0.007539 -0.002409 -0.004706 +P 10.26357 7.33316 1.48354 0.007539 -0.004706 -0.002409 +P 7.33316 1.48354 10.26357 -0.004706 -0.002409 0.007539 +P 7.33316 10.26357 1.48354 -0.004706 0.007539 -0.002409 +P 10.25229 10.25229 4.39964 0.001823 0.001823 3.8e-5 +P 10.25229 4.39964 10.25229 0.001823 3.8e-5 0.001823 +P 4.39964 10.25229 10.25229 3.8e-5 0.001823 0.001823 +P 7.33063 7.33063 4.41655 -0.006823 -0.006823 -0.009517 +P 7.33063 4.41655 7.33063 -0.006823 -0.009517 -0.006823 +P 4.41655 7.33063 7.33063 -0.009517 -0.006823 -0.006823 +P 1.40049 1.40049 10.21645 -0.001376 -0.001376 0.002948 +P 1.40049 10.21645 1.40049 -0.001376 0.002948 -0.001376 +P 10.21645 1.40049 1.40049 0.002948 -0.001376 -0.001376 +P 1.46666 7.31648 4.39975 -0.013795 0.002017 0.010091 +P 1.46666 4.39975 7.31648 -0.013795 0.010091 0.002017 +P 7.31648 1.46666 4.39975 0.002017 -0.013795 0.010091 +P 4.39975 1.46666 7.31648 0.010091 -0.013795 0.002017 +P 7.31648 4.39975 1.46666 0.002017 0.010091 -0.013795 +P 4.39975 7.31648 1.46666 0.010091 0.002017 -0.013795 +P 10.23461 4.38936 4.38936 0.02693 -0.002256 -0.002256 +P 4.38936 10.23461 4.38936 -0.002256 0.02693 -0.002256 +P 4.38936 4.38936 10.23461 -0.002256 -0.002256 0.02693 +P 1.45738 1.45738 4.37544 -0.005345 -0.005345 0.0017 +P 1.45738 4.37544 1.45738 -0.005345 0.0017 -0.005345 +P 4.37544 1.45738 1.45738 0.0017 -0.005345 -0.005345 +P 4.39488 4.39488 4.39488 -0.009368 -0.009368 -0.009368 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62033628 stress="-14.18404 -1.19576 -1.19576 -1.19576 -14.18404 -1.19576 -1.19576 -1.19576 -14.18404" pbc="T T T" +In 11.59303 11.59303 8.79898 0.007869 0.007869 -0.012002 +In 11.59303 8.79898 11.59303 0.007869 -0.012002 0.007869 +In 8.79898 11.59303 11.59303 -0.012002 0.007869 0.007869 +In 0.03061 8.81218 5.86987 -0.009246 0.011161 0.014816 +In 0.03061 5.86987 8.81218 -0.009246 0.014816 0.011161 +In 8.81218 0.03061 5.86987 0.011161 -0.009246 0.014816 +In 8.81218 5.86987 0.03061 0.011161 0.014816 -0.009246 +In 5.86987 0.03061 8.81218 0.014816 -0.009246 0.011161 +In 5.86987 8.81218 0.03061 0.014816 0.011161 -0.009246 +In 8.80349 5.88214 5.88214 -0.002175 -0.006038 -0.006038 +In 5.88214 8.80349 5.88214 -0.006038 -0.002175 -0.006038 +In 5.88214 5.88214 8.80349 -0.006038 -0.006038 -0.002175 +In 2.9423 8.78381 8.78381 -0.020884 0.013676 0.013676 +In 8.78381 2.9423 8.78381 0.013676 -0.020884 0.013676 +In 8.78381 8.78381 2.9423 0.013676 0.013676 -0.020884 +In 2.89569 11.70034 11.70034 0.013954 0.00725 0.00725 +In 11.70034 2.89569 11.70034 0.00725 0.013954 0.00725 +In 11.70034 11.70034 2.89569 0.00725 0.00725 0.013954 +In 2.9324 0.01049 5.84541 -0.005998 0.010594 -0.000939 +In 0.01049 2.9324 5.84541 0.010594 -0.005998 -0.000939 +In 2.9324 5.84541 0.01049 -0.005998 -0.000939 0.010594 +In 0.01049 5.84541 2.9324 0.010594 -0.000939 -0.005998 +In 5.84541 2.9324 0.01049 -0.000939 -0.005998 0.010594 +In 5.84541 0.01049 2.9324 -0.000939 0.010594 -0.005998 +In 2.95037 5.86835 5.86835 -0.02773 -0.005309 -0.005309 +In 5.86835 2.95037 5.86835 -0.005309 -0.02773 -0.005309 +In 5.86835 5.86835 2.95037 -0.005309 -0.005309 -0.02773 +In 2.89755 2.89755 8.79039 0.015995 0.015995 -0.010775 +In 2.89755 8.79039 2.89755 0.015995 -0.010775 0.015995 +In 8.79039 2.89755 2.89755 -0.010775 0.015995 0.015995 +In 2.92742 2.92742 2.92742 0.003488 0.003488 0.003488 +P 8.38346 8.38346 8.38346 0.027816 0.027816 0.027816 +P 9.96922 9.96922 9.96922 0.025989 0.025989 0.025989 +P 10.22245 7.39183 7.39183 0.007388 -0.004208 -0.004208 +P 7.39183 10.22245 7.39183 -0.004208 0.007388 -0.004208 +P 7.39183 7.39183 10.22245 -0.004208 -0.004208 0.007388 +P 1.48472 10.26515 7.33304 -0.027447 -0.013109 0.004157 +P 1.48472 7.33304 10.26515 -0.027447 0.004157 -0.013109 +P 10.26515 1.48472 7.33304 -0.013109 -0.027447 0.004157 +P 10.26515 7.33304 1.48472 -0.013109 0.004157 -0.027447 +P 7.33304 1.48472 10.26515 0.004157 -0.027447 -0.013109 +P 7.33304 10.26515 1.48472 0.004157 -0.013109 -0.027447 +P 10.25372 10.25372 4.39723 -0.01104 -0.01104 0.033206 +P 10.25372 4.39723 10.25372 -0.01104 0.033206 -0.01104 +P 4.39723 10.25372 10.25372 0.033206 -0.01104 -0.01104 +P 7.33121 7.33121 4.4172 -0.008542 -0.008542 -0.014028 +P 7.33121 4.4172 7.33121 -0.008542 -0.014028 -0.008542 +P 4.4172 7.33121 7.33121 -0.014028 -0.008542 -0.008542 +P 1.40279 1.40279 10.21691 0.001693 0.001693 0.003543 +P 1.40279 10.21691 1.40279 0.001693 0.003543 0.001693 +P 10.21691 1.40279 1.40279 0.003543 0.001693 0.001693 +P 1.46614 7.31624 4.40055 -0.009882 -0.013556 0.016674 +P 1.46614 4.40055 7.31624 -0.009882 0.016674 -0.013556 +P 7.31624 1.46614 4.40055 -0.013556 -0.009882 0.016674 +P 4.40055 1.46614 7.31624 0.016674 -0.009882 -0.013556 +P 7.31624 4.40055 1.46614 -0.013556 0.016674 -0.009882 +P 4.40055 7.31624 1.46614 0.016674 -0.013556 -0.009882 +P 10.23738 4.38855 4.38855 0.001481 -0.014489 -0.014489 +P 4.38855 10.23738 4.38855 -0.014489 0.001481 -0.014489 +P 4.38855 4.38855 10.23738 -0.014489 -0.014489 0.001481 +P 1.45649 1.45649 4.37314 0.001387 0.001387 0.018674 +P 1.45649 4.37314 1.45649 0.001387 0.018674 0.001387 +P 4.37314 1.45649 1.45649 0.018674 0.001387 0.001387 +P 4.39415 4.39415 4.39415 0.001123 0.001123 0.001123 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62089196 stress="-14.09582 -1.07252 -1.07252 -1.07252 -14.09582 -1.07252 -1.07252 -1.07252 -14.09582" pbc="T T T" +In 11.59584 11.59584 8.80005 0.002822 0.002822 -0.008288 +In 11.59584 8.80005 11.59584 0.002822 -0.008288 0.002822 +In 8.80005 11.59584 11.59584 -0.008288 0.002822 0.002822 +In 0.02904 8.81205 5.87189 -0.010889 0.001296 0.007279 +In 0.02904 5.87189 8.81205 -0.010889 0.007279 0.001296 +In 8.81205 0.02904 5.87189 0.001296 -0.010889 0.007279 +In 8.81205 5.87189 0.02904 0.001296 0.007279 -0.010889 +In 5.87189 0.02904 8.81205 0.007279 -0.010889 0.001296 +In 5.87189 8.81205 0.02904 0.007279 0.001296 -0.010889 +In 8.80255 5.87942 5.87942 -0.002157 -0.007748 -0.007748 +In 5.87942 8.80255 5.87942 -0.007748 -0.002157 -0.007748 +In 5.87942 5.87942 8.80255 -0.007748 -0.007748 -0.002157 +In 2.94073 8.78517 8.78517 -0.008793 0.004286 0.004286 +In 8.78517 2.94073 8.78517 0.004286 -0.008793 0.004286 +In 8.78517 8.78517 2.94073 0.004286 0.004286 -0.008793 +In 2.89618 11.70078 11.70078 0.017347 -0.000444 -0.000444 +In 11.70078 2.89618 11.70078 -0.000444 0.017347 -0.000444 +In 11.70078 11.70078 2.89618 -0.000444 -0.000444 0.017347 +In 2.93138 0.01158 5.84541 -0.003569 -0.003486 0.004406 +In 0.01158 2.93138 5.84541 -0.003486 -0.003569 0.004406 +In 2.93138 5.84541 0.01158 -0.003569 0.004406 -0.003486 +In 0.01158 5.84541 2.93138 -0.003486 0.004406 -0.003569 +In 5.84541 2.93138 0.01158 0.004406 -0.003569 -0.003486 +In 5.84541 0.01158 2.93138 0.004406 -0.003486 -0.003569 +In 2.94953 5.86847 5.86847 -0.017903 -0.009791 -0.009791 +In 5.86847 2.94953 5.86847 -0.009791 -0.017903 -0.009791 +In 5.86847 5.86847 2.94953 -0.009791 -0.009791 -0.017903 +In 2.89872 2.89872 8.78685 0.008609 0.008609 -0.002144 +In 2.89872 8.78685 2.89872 0.008609 -0.002144 0.008609 +In 8.78685 2.89872 2.89872 -0.002144 0.008609 0.008609 +In 2.92792 2.92792 2.92792 -0.001517 -0.001517 -0.001517 +P 8.38832 8.38832 8.38832 0.041568 0.041568 0.041568 +P 9.97476 9.97476 9.97476 0.011123 0.011123 0.011123 +P 10.21866 7.38982 7.38982 0.010615 -0.000254 -0.000254 +P 7.38982 10.21866 7.38982 -0.000254 0.010615 -0.000254 +P 7.38982 7.38982 10.21866 -0.000254 -0.000254 0.010615 +P 1.48283 10.26476 7.33336 -0.011827 -0.003849 0.002218 +P 1.48283 7.33336 10.26476 -0.011827 0.002218 -0.003849 +P 10.26476 1.48283 7.33336 -0.003849 -0.011827 0.002218 +P 10.26476 7.33336 1.48283 -0.003849 0.002218 -0.011827 +P 7.33336 1.48283 10.26476 0.002218 -0.011827 -0.003849 +P 7.33336 10.26476 1.48283 0.002218 -0.003849 -0.011827 +P 10.25345 10.25345 4.39902 -0.006284 -0.006284 0.017939 +P 10.25345 4.39902 10.25345 -0.006284 0.017939 -0.006284 +P 4.39902 10.25345 10.25345 0.017939 -0.006284 -0.006284 +P 7.33073 7.33073 4.41625 0.000175 0.000175 -0.021738 +P 7.33073 4.41625 7.33073 0.000175 -0.021738 0.000175 +P 4.41625 7.33073 7.33073 -0.021738 0.000175 0.000175 +P 1.40413 1.40413 10.21747 0.011062 0.011062 -0.003006 +P 1.40413 10.21747 1.40413 0.011062 -0.003006 0.011062 +P 10.21747 1.40413 1.40413 -0.003006 0.011062 0.011062 +P 1.46497 7.31488 4.40248 -0.012172 0.000224 0.006318 +P 1.46497 4.40248 7.31488 -0.012172 0.006318 0.000224 +P 7.31488 1.46497 4.40248 0.000224 -0.012172 0.006318 +P 4.40248 1.46497 7.31488 0.006318 -0.012172 0.000224 +P 7.31488 4.40248 1.46497 0.000224 0.006318 -0.012172 +P 4.40248 7.31488 1.46497 0.006318 0.000224 -0.012172 +P 10.23894 4.38681 4.38681 -0.005339 -0.008444 -0.008444 +P 4.38681 10.23894 4.38681 -0.008444 -0.005339 -0.008444 +P 4.38681 4.38681 10.23894 -0.008444 -0.008444 -0.005339 +P 1.45616 1.45616 4.37367 0.008125 0.008125 0.009121 +P 1.45616 4.37367 1.45616 0.008125 0.009121 0.008125 +P 4.37367 1.45616 1.45616 0.009121 0.008125 0.008125 +P 4.39388 4.39388 4.39388 0.007049 0.007049 0.007049 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61936986 stress="-13.96681 -0.88529 -0.88529 -0.88529 -13.96681 -0.88529 -0.88529 -0.88529 -13.96681" pbc="T T T" +In 11.59998 11.59998 8.80164 -0.004738 -0.004738 -0.00243 +In 11.59998 8.80164 11.59998 -0.004738 -0.00243 -0.004738 +In 8.80164 11.59998 11.59998 -0.00243 -0.004738 -0.004738 +In 0.02673 8.81185 5.87487 -0.013864 -0.012894 -0.003824 +In 0.02673 5.87487 8.81185 -0.013864 -0.003824 -0.012894 +In 8.81185 0.02673 5.87487 -0.012894 -0.013864 -0.003824 +In 8.81185 5.87487 0.02673 -0.012894 -0.003824 -0.013864 +In 5.87487 0.02673 8.81185 -0.003824 -0.013864 -0.012894 +In 5.87487 8.81185 0.02673 -0.003824 -0.012894 -0.013864 +In 8.80117 5.87542 5.87542 -0.001885 -0.01073 -0.01073 +In 5.87542 8.80117 5.87542 -0.01073 -0.001885 -0.01073 +In 5.87542 5.87542 8.80117 -0.01073 -0.01073 -0.001885 +In 2.93841 8.78717 8.78717 0.008624 -0.009231 -0.009231 +In 8.78717 2.93841 8.78717 -0.009231 0.008624 -0.009231 +In 8.78717 8.78717 2.93841 -0.009231 -0.009231 0.008624 +In 2.89691 11.70141 11.70141 0.022311 -0.011556 -0.011556 +In 11.70141 2.89691 11.70141 -0.011556 0.022311 -0.011556 +In 11.70141 11.70141 2.89691 -0.011556 -0.011556 0.022311 +In 2.92986 0.01319 5.84542 -9.1e-5 -0.024156 0.0122 +In 0.01319 2.92986 5.84542 -0.024156 -9.1e-5 0.0122 +In 2.92986 5.84542 0.01319 -9.1e-5 0.0122 -0.024156 +In 0.01319 5.84542 2.92986 -0.024156 0.0122 -9.1e-5 +In 5.84542 2.92986 0.01319 0.0122 -9.1e-5 -0.024156 +In 5.84542 0.01319 2.92986 0.0122 -0.024156 -9.1e-5 +In 2.94829 5.86864 5.86864 -0.003321 -0.016347 -0.016347 +In 5.86864 2.94829 5.86864 -0.016347 -0.003321 -0.016347 +In 5.86864 5.86864 2.94829 -0.016347 -0.016347 -0.003321 +In 2.90045 2.90045 8.78163 -0.001925 -0.001925 0.010446 +In 2.90045 8.78163 2.90045 -0.001925 0.010446 -0.001925 +In 8.78163 2.90045 2.90045 0.010446 -0.001925 -0.001925 +In 2.92865 2.92865 2.92865 -0.008832 -0.008832 -0.008832 +P 8.39548 8.39548 8.39548 0.063761 0.063761 0.063761 +P 9.98291 9.98291 9.98291 -0.009053 -0.009053 -0.009053 +P 10.21307 7.38687 7.38687 0.013514 0.004894 0.004894 +P 7.38687 10.21307 7.38687 0.004894 0.013514 0.004894 +P 7.38687 7.38687 10.21307 0.004894 0.004894 0.013514 +P 1.48003 10.26419 7.33383 0.011115 0.009742 -0.000456 +P 1.48003 7.33383 10.26419 0.011115 -0.000456 0.009742 +P 10.26419 1.48003 7.33383 0.009742 0.011115 -0.000456 +P 10.26419 7.33383 1.48003 0.009742 -0.000456 0.011115 +P 7.33383 1.48003 10.26419 -0.000456 0.011115 0.009742 +P 7.33383 10.26419 1.48003 -0.000456 0.009742 0.011115 +P 10.25306 10.25306 4.40166 0.000616 0.000616 -0.004486 +P 10.25306 4.40166 10.25306 0.000616 -0.004486 0.000616 +P 4.40166 10.25306 10.25306 -0.004486 0.000616 0.000616 +P 7.33002 7.33002 4.41485 0.012869 0.012869 -0.032917 +P 7.33002 4.41485 7.33002 0.012869 -0.032917 0.012869 +P 4.41485 7.33002 7.33002 -0.032917 0.012869 0.012869 +P 1.40609 1.40609 10.2183 0.025097 0.025097 -0.012667 +P 1.40609 10.2183 1.40609 0.025097 -0.012667 0.025097 +P 10.2183 1.40609 1.40609 -0.012667 0.025097 0.025097 +P 1.46325 7.31289 4.40533 -0.015627 0.020407 -0.00891 +P 1.46325 4.40533 7.31289 -0.015627 -0.00891 0.020407 +P 7.31289 1.46325 4.40533 0.020407 -0.015627 -0.00891 +P 4.40533 1.46325 7.31289 -0.00891 -0.015627 0.020407 +P 7.31289 4.40533 1.46325 0.020407 -0.00891 -0.015627 +P 4.40533 7.31289 1.46325 -0.00891 0.020407 -0.015627 +P 10.24124 4.38425 4.38425 -0.015564 0.000188 0.000188 +P 4.38425 10.24124 4.38425 0.000188 -0.015564 0.000188 +P 4.38425 4.38425 10.24124 0.000188 0.000188 -0.015564 +P 1.45568 1.45568 4.37445 0.018045 0.018045 -0.004922 +P 1.45568 4.37445 1.45568 0.018045 -0.004922 0.018045 +P 4.37445 1.45568 1.45568 -0.004922 0.018045 0.018045 +P 4.39348 4.39348 4.39348 0.015773 0.015773 0.015773 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03091647 stress="-14.36645 3.10266 3.10266 3.10266 -14.36645 3.10266 3.10266 3.10266 -14.36645" pbc="T T T" +In 11.62634 11.62634 8.90973 -0.008378 -0.008378 -0.022112 +In 11.62634 8.90973 11.62634 -0.008378 -0.022112 -0.008378 +In 8.90973 11.62634 11.62634 -0.022112 -0.008378 -0.008378 +In 11.6761 8.84924 5.90865 0.005204 -0.023387 -0.00511 +In 11.6761 5.90865 8.84924 0.005204 -0.00511 -0.023387 +In 8.84924 11.6761 5.90865 -0.023387 0.005204 -0.00511 +In 8.84924 5.90865 11.6761 -0.023387 -0.00511 0.005204 +In 5.90865 11.6761 8.84924 -0.00511 0.005204 -0.023387 +In 5.90865 8.84924 11.6761 -0.00511 -0.023387 0.005204 +In 8.77827 5.83373 5.83373 -0.011603 0.00309 0.00309 +In 5.83373 8.77827 5.83373 0.00309 -0.011603 0.00309 +In 5.83373 5.83373 8.77827 0.00309 0.00309 -0.011603 +In 2.91805 8.77932 8.77932 -0.047371 -0.124332 -0.124332 +In 8.77932 2.91805 8.77932 -0.124332 -0.047371 -0.124332 +In 8.77932 8.77932 2.91805 -0.124332 -0.124332 -0.047371 +In 2.92213 0.00951 0.00951 -7.7e-5 -0.01319 -0.01319 +In 0.00951 2.92213 0.00951 -0.01319 -7.7e-5 -0.01319 +In 0.00951 0.00951 2.92213 -0.01319 -0.01319 -7.7e-5 +In 2.91492 11.70618 5.8695 0.066188 -0.024626 -0.02354 +In 11.70618 2.91492 5.8695 -0.024626 0.066188 -0.02354 +In 2.91492 5.8695 11.70618 0.066188 -0.02354 -0.024626 +In 11.70618 5.8695 2.91492 -0.024626 -0.02354 0.066188 +In 5.8695 2.91492 11.70618 -0.02354 0.066188 -0.024626 +In 5.8695 11.70618 2.91492 -0.02354 -0.024626 0.066188 +In 2.91521 5.86396 5.86396 -0.039857 -0.094 -0.094 +In 5.86396 2.91521 5.86396 -0.094 -0.039857 -0.094 +In 5.86396 5.86396 2.91521 -0.094 -0.094 -0.039857 +In 2.91204 2.91204 8.78693 0.024629 0.024629 -0.16306 +In 2.91204 8.78693 2.91204 0.024629 -0.16306 0.024629 +In 8.78693 2.91204 2.91204 -0.16306 0.024629 0.024629 +In 2.92853 2.92853 2.92853 -0.022558 -0.022558 -0.022558 +P 8.01894 8.01894 8.01894 0.001993 0.001993 0.001993 +P 10.04194 10.04194 10.04194 0.083881 0.083881 0.083881 +P 10.10122 7.39955 7.39955 -0.058861 -0.011265 -0.011265 +P 7.39955 10.10122 7.39955 -0.011265 -0.058861 -0.011265 +P 7.39955 7.39955 10.10122 -0.011265 -0.011265 -0.058861 +P 1.44865 10.27905 7.3632 0.004452 0.008535 0.014389 +P 1.44865 7.3632 10.27905 0.004452 0.014389 0.008535 +P 10.27905 1.44865 7.3632 0.008535 0.004452 0.014389 +P 10.27905 7.3632 1.44865 0.008535 0.014389 0.004452 +P 7.3632 1.44865 10.27905 0.014389 0.004452 0.008535 +P 7.3632 10.27905 1.44865 0.014389 0.008535 0.004452 +P 10.23868 10.23868 4.37156 0.075826 0.075826 0.042835 +P 10.23868 4.37156 10.23868 0.075826 0.042835 0.075826 +P 4.37156 10.23868 10.23868 0.042835 0.075826 0.075826 +P 7.30961 7.30961 4.37995 0.103999 0.103999 0.02992 +P 7.30961 4.37995 7.30961 0.103999 0.02992 0.103999 +P 4.37995 7.30961 7.30961 0.02992 0.103999 0.103999 +P 1.45216 1.45216 10.24831 -0.015813 -0.015813 -0.005449 +P 1.45216 10.24831 1.45216 -0.015813 -0.005449 -0.015813 +P 10.24831 1.45216 1.45216 -0.005449 -0.015813 -0.015813 +P 1.41193 7.33105 4.44192 0.111943 0.063451 -0.16077 +P 1.41193 4.44192 7.33105 0.111943 -0.16077 0.063451 +P 7.33105 1.41193 4.44192 0.063451 0.111943 -0.16077 +P 4.44192 1.41193 7.33105 -0.16077 0.111943 0.063451 +P 7.33105 4.44192 1.41193 0.063451 -0.16077 0.111943 +P 4.44192 7.33105 1.41193 -0.16077 0.063451 0.111943 +P 10.2506 4.37813 4.37813 0.047241 -0.017022 -0.017022 +P 4.37813 10.2506 4.37813 -0.017022 0.047241 -0.017022 +P 4.37813 4.37813 10.2506 -0.017022 -0.017022 0.047241 +P 1.46301 1.46301 4.39477 0.056821 0.056821 0.068628 +P 1.46301 4.39477 1.46301 0.056821 0.068628 0.056821 +P 4.39477 1.46301 1.46301 0.068628 0.056821 0.056821 +P 4.38811 4.38811 4.38811 0.062259 0.062259 0.062259 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0664563 stress="-14.03665 2.46482 2.46482 2.46482 -14.03665 2.46482 2.46482 2.46482 -14.03665" pbc="T T T" +In 11.63471 11.63471 8.90254 0.003858 0.003858 0.004283 +In 11.63471 8.90254 11.63471 0.003858 0.004283 0.003858 +In 8.90254 11.63471 11.63471 0.004283 0.003858 0.003858 +In 11.68009 8.84298 5.89964 -0.006182 -0.001807 0.001091 +In 11.68009 5.89964 8.84298 -0.006182 0.001091 -0.001807 +In 8.84298 11.68009 5.89964 -0.001807 -0.006182 0.001091 +In 8.84298 5.89964 11.68009 -0.001807 0.001091 -0.006182 +In 5.89964 11.68009 8.84298 0.001091 -0.006182 -0.001807 +In 5.89964 8.84298 11.68009 0.001091 -0.001807 -0.006182 +In 8.77424 5.83159 5.83159 -0.002328 0.001162 0.001162 +In 5.83159 8.77424 5.83159 0.001162 -0.002328 0.001162 +In 5.83159 5.83159 8.77424 0.001162 0.001162 -0.002328 +In 2.91131 8.76766 8.76766 -0.005724 -0.000179 -0.000179 +In 8.76766 2.91131 8.76766 -0.000179 -0.005724 -0.000179 +In 8.76766 8.76766 2.91131 -0.000179 -0.000179 -0.005724 +In 2.92871 0.01676 0.01676 -0.000423 0.001496 0.001496 +In 0.01676 2.92871 0.01676 0.001496 -0.000423 0.001496 +In 0.01676 0.01676 2.92871 0.001496 0.001496 -0.000423 +In 2.92411 11.70167 5.86801 -0.000682 -0.003752 0.000951 +In 11.70167 2.92411 5.86801 -0.003752 -0.000682 0.000951 +In 2.92411 5.86801 11.70167 -0.000682 0.000951 -0.003752 +In 11.70167 5.86801 2.92411 -0.003752 0.000951 -0.000682 +In 5.86801 2.92411 11.70167 0.000951 -0.000682 -0.003752 +In 5.86801 11.70167 2.92411 0.000951 -0.003752 -0.000682 +In 2.91093 5.85393 5.85393 -0.004702 0.001564 0.001564 +In 5.85393 2.91093 5.85393 0.001564 -0.004702 0.001564 +In 5.85393 5.85393 2.91093 0.001564 0.001564 -0.004702 +In 2.91301 2.91301 8.77685 0.003221 0.003221 0.003915 +In 2.91301 8.77685 2.91301 0.003221 0.003915 0.003221 +In 8.77685 2.91301 2.91301 0.003915 0.003221 0.003221 +In 2.93111 2.93111 2.93111 -0.000802 -0.000802 -0.000802 +P 8.01898 8.01898 8.01898 0.00169 0.00169 0.00169 +P 10.06649 10.06649 10.06649 0.003519 0.003519 0.003519 +P 10.09852 7.39376 7.39376 -0.002999 0.001841 0.001841 +P 7.39376 10.09852 7.39376 0.001841 -0.002999 0.001841 +P 7.39376 7.39376 10.09852 0.001841 0.001841 -0.002999 +P 1.4498 10.27739 7.35803 -0.00525 0.001472 0.000385 +P 1.4498 7.35803 10.27739 -0.00525 0.000385 0.001472 +P 10.27739 1.4498 7.35803 0.001472 -0.00525 0.000385 +P 10.27739 7.35803 1.4498 0.001472 0.000385 -0.00525 +P 7.35803 1.4498 10.27739 0.000385 -0.00525 0.001472 +P 7.35803 10.27739 1.4498 0.000385 0.001472 -0.00525 +P 10.24257 10.24257 4.36871 -0.001967 -0.001967 -0.000382 +P 10.24257 4.36871 10.24257 -0.001967 -0.000382 -0.001967 +P 4.36871 10.24257 10.24257 -0.000382 -0.001967 -0.001967 +P 7.31151 7.31151 4.37914 0.001756 0.001756 -0.001137 +P 7.31151 4.37914 7.31151 0.001756 -0.001137 0.001756 +P 4.37914 7.31151 7.31151 -0.001137 0.001756 0.001756 +P 1.45697 1.45697 10.24975 0.003722 0.003722 0.00146 +P 1.45697 10.24975 1.45697 0.003722 0.00146 0.003722 +P 10.24975 1.45697 1.45697 0.00146 0.003722 0.003722 +P 1.42661 7.33377 4.42386 -0.002928 0.002593 -0.000123 +P 1.42661 4.42386 7.33377 -0.002928 -0.000123 0.002593 +P 7.33377 1.42661 4.42386 0.002593 -0.002928 -0.000123 +P 4.42386 1.42661 7.33377 -0.000123 -0.002928 0.002593 +P 7.33377 4.42386 1.42661 0.002593 -0.000123 -0.002928 +P 4.42386 7.33377 1.42661 -0.000123 0.002593 -0.002928 +P 10.25017 4.37668 4.37668 -0.002611 -0.000342 -0.000342 +P 4.37668 10.25017 4.37668 -0.000342 -0.002611 -0.000342 +P 4.37668 4.37668 10.25017 -0.000342 -0.000342 -0.002611 +P 1.47367 1.47367 4.40825 0.001222 0.001222 0.000765 +P 1.47367 4.40825 1.47367 0.001222 0.000765 0.001222 +P 4.40825 1.47367 1.47367 0.000765 0.001222 0.001222 +P 4.39389 4.39389 4.39389 -0.000769 -0.000769 -0.000769 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06652044 stress="-14.02019 2.49356 2.49356 2.49356 -14.02019 2.49356 2.49356 2.49356 -14.02019" pbc="T T T" +In 11.63557 11.63557 8.90258 0.000589 0.000589 0.006998 +In 11.63557 8.90258 11.63557 0.000589 0.006998 0.000589 +In 8.90258 11.63557 11.63557 0.006998 0.000589 0.000589 +In 11.67923 8.84273 5.89973 -0.003311 -0.000867 -0.00196 +In 11.67923 5.89973 8.84273 -0.003311 -0.00196 -0.000867 +In 8.84273 11.67923 5.89973 -0.000867 -0.003311 -0.00196 +In 8.84273 5.89973 11.67923 -0.000867 -0.00196 -0.003311 +In 5.89973 11.67923 8.84273 -0.00196 -0.003311 -0.000867 +In 5.89973 8.84273 11.67923 -0.00196 -0.000867 -0.003311 +In 8.77363 5.83179 5.83179 -0.000866 -3.0e-5 -3.0e-5 +In 5.83179 8.77363 5.83179 -3.0e-5 -0.000866 -3.0e-5 +In 5.83179 5.83179 8.77363 -3.0e-5 -3.0e-5 -0.000866 +In 2.91111 8.76758 8.76758 -0.01036 -7.0e-6 -7.0e-6 +In 8.76758 2.91111 8.76758 -7.0e-6 -0.01036 -7.0e-6 +In 8.76758 8.76758 2.91111 -7.0e-6 -7.0e-6 -0.01036 +In 2.92949 0.01741 0.01741 -0.005327 -0.002918 -0.002918 +In 0.01741 2.92949 0.01741 -0.002918 -0.005327 -0.002918 +In 0.01741 0.01741 2.92949 -0.002918 -0.002918 -0.005327 +In 2.92389 11.70161 5.86796 0.000542 -0.007023 0.001916 +In 11.70161 2.92389 5.86796 -0.007023 0.000542 0.001916 +In 2.92389 5.86796 11.70161 0.000542 0.001916 -0.007023 +In 11.70161 5.86796 2.92389 -0.007023 0.001916 0.000542 +In 5.86796 2.92389 11.70161 0.001916 0.000542 -0.007023 +In 5.86796 11.70161 2.92389 0.001916 -0.007023 0.000542 +In 2.91095 5.85406 5.85406 -0.00834 -9.6e-5 -9.6e-5 +In 5.85406 2.91095 5.85406 -9.6e-5 -0.00834 -9.6e-5 +In 5.85406 5.85406 2.91095 -9.6e-5 -9.6e-5 -0.00834 +In 2.91294 2.91294 8.77696 0.005301 0.005301 0.005787 +In 2.91294 8.77696 2.91294 0.005301 0.005787 0.005301 +In 8.77696 2.91294 2.91294 0.005787 0.005301 0.005301 +In 2.93137 2.93137 2.93137 -0.004987 -0.004987 -0.004987 +P 8.01954 8.01954 8.01954 -0.001796 -0.001796 -0.001796 +P 10.06751 10.06751 10.06751 0.003706 0.003706 0.003706 +P 10.09801 7.39369 7.39369 -7.0e-6 0.00199 0.00199 +P 7.39369 10.09801 7.39369 0.00199 -7.0e-6 0.00199 +P 7.39369 7.39369 10.09801 0.00199 0.00199 -7.0e-6 +P 1.44928 10.27714 7.3579 -0.003058 0.002217 -0.000844 +P 1.44928 7.3579 10.27714 -0.003058 -0.000844 0.002217 +P 10.27714 1.44928 7.3579 0.002217 -0.003058 -0.000844 +P 10.27714 7.3579 1.44928 0.002217 -0.000844 -0.003058 +P 7.3579 1.44928 10.27714 -0.000844 -0.003058 0.002217 +P 7.3579 10.27714 1.44928 -0.000844 0.002217 -0.003058 +P 10.24233 10.24233 4.3679 9.0e-5 9.0e-5 0.004547 +P 10.24233 4.3679 10.24233 9.0e-5 0.004547 9.0e-5 +P 4.3679 10.24233 10.24233 0.004547 9.0e-5 9.0e-5 +P 7.31174 7.31174 4.37892 -0.000697 -0.000697 -0.000119 +P 7.31174 4.37892 7.31174 -0.000697 -0.000119 -0.000697 +P 4.37892 7.31174 7.31174 -0.000119 -0.000697 -0.000697 +P 1.45741 1.45741 10.25037 0.003589 0.003589 0.002022 +P 1.45741 10.25037 1.45741 0.003589 0.002022 0.003589 +P 10.25037 1.45741 1.45741 0.002022 0.003589 0.003589 +P 1.42642 7.33397 4.42337 -0.002681 0.00114 0.004864 +P 1.42642 4.42337 7.33397 -0.002681 0.004864 0.00114 +P 7.33397 1.42642 4.42337 0.00114 -0.002681 0.004864 +P 4.42337 1.42642 7.33397 0.004864 -0.002681 0.00114 +P 7.33397 4.42337 1.42642 0.00114 0.004864 -0.002681 +P 4.42337 7.33397 1.42642 0.004864 0.00114 -0.002681 +P 10.24988 4.37709 4.37709 -0.001108 -0.002398 -0.002398 +P 4.37709 10.24988 4.37709 -0.002398 -0.001108 -0.002398 +P 4.37709 4.37709 10.24988 -0.002398 -0.002398 -0.001108 +P 1.47367 1.47367 4.40839 0.005034 0.005034 0.001844 +P 1.47367 4.40839 1.47367 0.005034 0.001844 0.005034 +P 4.40839 1.47367 1.47367 0.001844 0.005034 0.005034 +P 4.3935 4.3935 4.3935 0.005242 0.005242 0.005242 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0666919 stress="-14.00333 2.46678 2.46678 2.46678 -14.00333 2.46678 2.46678 2.46678 -14.00333" pbc="T T T" +In 11.6365 11.6365 8.90339 0.000937 0.000937 0.004885 +In 11.6365 8.90339 11.6365 0.000937 0.004885 0.000937 +In 8.90339 11.6365 11.6365 0.004885 0.000937 0.000937 +In 11.67801 8.84239 5.89959 0.001456 0.000851 -0.00103 +In 11.67801 5.89959 8.84239 0.001456 -0.00103 0.000851 +In 8.84239 11.67801 5.89959 0.000851 0.001456 -0.00103 +In 8.84239 5.89959 11.67801 0.000851 -0.00103 0.001456 +In 5.89959 11.67801 8.84239 -0.00103 0.001456 0.000851 +In 5.89959 8.84239 11.67801 -0.00103 0.000851 0.001456 +In 8.77294 5.83199 5.83199 0.000707 -0.001166 -0.001166 +In 5.83199 8.77294 5.83199 -0.001166 0.000707 -0.001166 +In 5.83199 5.83199 8.77294 -0.001166 -0.001166 0.000707 +In 2.90976 8.76751 8.76751 -0.006 -0.000257 -0.000257 +In 8.76751 2.90976 8.76751 -0.000257 -0.006 -0.000257 +In 8.76751 8.76751 2.90976 -0.000257 -0.000257 -0.006 +In 2.92969 0.01774 0.01774 0.000566 -0.002143 -0.002143 +In 0.01774 2.92969 0.01774 -0.002143 0.000566 -0.002143 +In 0.01774 0.01774 2.92969 -0.002143 -0.002143 0.000566 +In 2.92373 11.70079 5.86812 0.001465 -0.00227 0.001799 +In 11.70079 2.92373 5.86812 -0.00227 0.001465 0.001799 +In 2.92373 5.86812 11.70079 0.001465 0.001799 -0.00227 +In 11.70079 5.86812 2.92373 -0.00227 0.001799 0.001465 +In 5.86812 2.92373 11.70079 0.001799 0.001465 -0.00227 +In 5.86812 11.70079 2.92373 0.001799 -0.00227 0.001465 +In 2.91006 5.85417 5.85417 -0.003309 -0.001498 -0.001498 +In 5.85417 2.91006 5.85417 -0.001498 -0.003309 -0.001498 +In 5.85417 5.85417 2.91006 -0.001498 -0.001498 -0.003309 +In 2.91346 2.91346 8.7777 0.002784 0.002784 -0.002102 +In 2.91346 8.7777 2.91346 0.002784 -0.002102 0.002784 +In 8.7777 2.91346 2.91346 -0.002102 0.002784 0.002784 +In 2.93108 2.93108 2.93108 0.001045 0.001045 0.001045 +P 8.0199 8.0199 8.0199 -0.004854 -0.004854 -0.004854 +P 10.06894 10.06894 10.06894 0.000923 0.000923 0.000923 +P 10.09751 7.39384 7.39384 0.002019 0.000728 0.000728 +P 7.39384 10.09751 7.39384 0.000728 0.002019 0.000728 +P 7.39384 7.39384 10.09751 0.000728 0.000728 0.002019 +P 1.44841 10.27713 7.35768 -0.003776 0.001091 -0.000322 +P 1.44841 7.35768 10.27713 -0.003776 -0.000322 0.001091 +P 10.27713 1.44841 7.35768 0.001091 -0.003776 -0.000322 +P 10.27713 7.35768 1.44841 0.001091 -0.000322 -0.003776 +P 7.35768 1.44841 10.27713 -0.000322 -0.003776 0.001091 +P 7.35768 10.27713 1.44841 -0.000322 0.001091 -0.003776 +P 10.2421 10.2421 4.36759 2.0e-6 2.0e-6 -0.000432 +P 10.2421 4.36759 10.2421 2.0e-6 -0.000432 2.0e-6 +P 4.36759 10.2421 10.2421 -0.000432 2.0e-6 2.0e-6 +P 7.31188 7.31188 4.3787 -0.001041 -0.001041 -0.004081 +P 7.31188 4.3787 7.31188 -0.001041 -0.004081 -0.001041 +P 4.3787 7.31188 7.31188 -0.004081 -0.001041 -0.001041 +P 1.45825 1.45825 10.2512 0.001457 0.001457 -0.00117 +P 1.45825 10.2512 1.45825 0.001457 -0.00117 0.001457 +P 10.2512 1.45825 1.45825 -0.00117 0.001457 0.001457 +P 1.42594 7.33429 4.42342 -0.002627 0.000905 0.002156 +P 1.42594 4.42342 7.33429 -0.002627 0.002156 0.000905 +P 7.33429 1.42594 4.42342 0.000905 -0.002627 0.002156 +P 4.42342 1.42594 7.33429 0.002156 -0.002627 0.000905 +P 7.33429 4.42342 1.42594 0.000905 0.002156 -0.002627 +P 4.42342 7.33429 1.42594 0.002156 0.000905 -0.002627 +P 10.24946 4.37723 4.37723 0.001764 0.001642 0.001642 +P 4.37723 10.24946 4.37723 0.001642 0.001764 0.001642 +P 4.37723 4.37723 10.24946 0.001642 0.001642 0.001764 +P 1.47423 1.47423 4.40873 0.000178 0.000178 0.003769 +P 1.47423 4.40873 1.47423 0.000178 0.003769 0.000178 +P 4.40873 1.47423 1.47423 0.003769 0.000178 0.000178 +P 4.39369 4.39369 4.39369 0.003626 0.003626 0.003626 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066714 stress="-13.9942 2.45463 2.45463 2.45463 -13.9942 2.45463 2.45463 2.45463 -13.9942" pbc="T T T" +In 11.63694 11.63694 8.90378 0.001289 0.001289 0.003949 +In 11.63694 8.90378 11.63694 0.001289 0.003949 0.001289 +In 8.90378 11.63694 11.63694 0.003949 0.001289 0.001289 +In 11.67741 8.84222 5.89953 0.003487 0.001614 -0.000599 +In 11.67741 5.89953 8.84222 0.003487 -0.000599 0.001614 +In 8.84222 11.67741 5.89953 0.001614 0.003487 -0.000599 +In 8.84222 5.89953 11.67741 0.001614 -0.000599 0.003487 +In 5.89953 11.67741 8.84222 -0.000599 0.003487 0.001614 +In 5.89953 8.84222 11.67741 -0.000599 0.001614 0.003487 +In 8.7726 5.83208 5.83208 0.00122 -0.00161 -0.00161 +In 5.83208 8.7726 5.83208 -0.00161 0.00122 -0.00161 +In 5.83208 5.83208 8.7726 -0.00161 -0.00161 0.00122 +In 2.90911 8.76747 8.76747 -0.004134 -0.000414 -0.000414 +In 8.76747 2.90911 8.76747 -0.000414 -0.004134 -0.000414 +In 8.76747 8.76747 2.90911 -0.000414 -0.000414 -0.004134 +In 2.92978 0.01789 0.01789 0.003571 -0.001601 -0.001601 +In 0.01789 2.92978 0.01789 -0.001601 0.003571 -0.001601 +In 0.01789 0.01789 2.92978 -0.001601 -0.001601 0.003571 +In 2.92365 11.70039 5.8682 0.001841 -0.000297 0.001801 +In 11.70039 2.92365 5.8682 -0.000297 0.001841 0.001801 +In 2.92365 5.8682 11.70039 0.001841 0.001801 -0.000297 +In 11.70039 5.8682 2.92365 -0.000297 0.001801 0.001841 +In 5.8682 2.92365 11.70039 0.001801 0.001841 -0.000297 +In 5.8682 11.70039 2.92365 0.001801 -0.000297 0.001841 +In 2.90963 5.85423 5.85423 -0.001323 -0.002053 -0.002053 +In 5.85423 2.90963 5.85423 -0.002053 -0.001323 -0.002053 +In 5.85423 5.85423 2.90963 -0.002053 -0.002053 -0.001323 +In 2.91371 2.91371 8.77806 0.001791 0.001791 -0.005585 +In 2.91371 8.77806 2.91371 0.001791 -0.005585 0.001791 +In 8.77806 2.91371 2.91371 -0.005585 0.001791 0.001791 +In 2.93094 2.93094 2.93094 0.003861 0.003861 0.003861 +P 8.02008 8.02008 8.02008 -0.006326 -0.006326 -0.006326 +P 10.06962 10.06962 10.06962 -0.000402 -0.000402 -0.000402 +P 10.09727 7.39391 7.39391 0.003012 0.00012 0.00012 +P 7.39391 10.09727 7.39391 0.00012 0.003012 0.00012 +P 7.39391 7.39391 10.09727 0.00012 0.00012 0.003012 +P 1.448 10.27713 7.35757 -0.004106 0.000548 -6.2e-5 +P 1.448 7.35757 10.27713 -0.004106 -6.2e-5 0.000548 +P 10.27713 1.448 7.35757 0.000548 -0.004106 -6.2e-5 +P 10.27713 7.35757 1.448 0.000548 -6.2e-5 -0.004106 +P 7.35757 1.448 10.27713 -6.2e-5 -0.004106 0.000548 +P 7.35757 10.27713 1.448 -6.2e-5 0.000548 -0.004106 +P 10.24198 10.24198 4.36744 -1.9e-5 -1.9e-5 -0.002841 +P 10.24198 4.36744 10.24198 -1.9e-5 -0.002841 -1.9e-5 +P 4.36744 10.24198 10.24198 -0.002841 -1.9e-5 -1.9e-5 +P 7.31196 7.31196 4.37859 -0.001207 -0.001207 -0.006 +P 7.31196 4.37859 7.31196 -0.001207 -0.006 -0.001207 +P 4.37859 7.31196 7.31196 -0.006 -0.001207 -0.001207 +P 1.45866 1.45866 10.25161 0.000421 0.000421 -0.002687 +P 1.45866 10.25161 1.45866 0.000421 -0.002687 0.000421 +P 10.25161 1.45866 1.45866 -0.002687 0.000421 0.000421 +P 1.42571 7.33444 4.42344 -0.002606 0.000796 0.000892 +P 1.42571 4.42344 7.33444 -0.002606 0.000892 0.000796 +P 7.33444 1.42571 4.42344 0.000796 -0.002606 0.000892 +P 4.42344 1.42571 7.33444 0.000892 -0.002606 0.000796 +P 7.33444 4.42344 1.42571 0.000796 0.000892 -0.002606 +P 4.42344 7.33444 1.42571 0.000892 0.000796 -0.002606 +P 10.24926 4.3773 4.3773 0.003141 0.003598 0.003598 +P 4.3773 10.24926 4.3773 0.003598 0.003141 0.003598 +P 4.3773 4.3773 10.24926 0.003598 0.003598 0.003141 +P 1.4745 1.4745 4.40889 -0.002135 -0.002135 0.004707 +P 1.4745 4.40889 1.4745 -0.002135 0.004707 -0.002135 +P 4.40889 1.4745 1.4745 0.004707 -0.002135 -0.002135 +P 4.39378 4.39378 4.39378 0.002858 0.002858 0.002858 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06680798 stress="-13.99561 2.46096 2.46096 2.46096 -13.99561 2.46096 2.46096 2.46096 -13.99561" pbc="T T T" +In 11.63753 11.63753 8.90463 -0.000543 -0.000543 0.001241 +In 11.63753 8.90463 11.63753 -0.000543 0.001241 -0.000543 +In 8.90463 11.63753 11.63753 0.001241 -0.000543 -0.000543 +In 11.67726 8.84226 5.8994 -1.3e-5 0.00257 -0.000828 +In 11.67726 5.8994 8.84226 -1.3e-5 -0.000828 0.00257 +In 8.84226 11.67726 5.8994 0.00257 -1.3e-5 -0.000828 +In 8.84226 5.8994 11.67726 0.00257 -0.000828 -1.3e-5 +In 5.8994 11.67726 8.84226 -0.000828 -1.3e-5 0.00257 +In 5.8994 8.84226 11.67726 -0.000828 0.00257 -1.3e-5 +In 8.77242 5.83198 5.83198 -0.001222 0.000859 0.000859 +In 5.83198 8.77242 5.83198 0.000859 -0.001222 0.000859 +In 5.83198 5.83198 8.77242 0.000859 0.000859 -0.001222 +In 2.90799 8.76739 8.76739 -0.001893 -0.000191 -0.000191 +In 8.76739 2.90799 8.76739 -0.000191 -0.001893 -0.000191 +In 8.76739 8.76739 2.90799 -0.000191 -0.000191 -0.001893 +In 2.93031 0.01785 0.01785 0.001212 0.000592 0.000592 +In 0.01785 2.93031 0.01785 0.000592 0.001212 0.000592 +In 0.01785 0.01785 2.93031 0.000592 0.000592 0.001212 +In 2.9238 11.69997 5.8685 -0.000753 0.000807 0.002612 +In 11.69997 2.9238 5.8685 0.000807 -0.000753 0.002612 +In 2.9238 5.8685 11.69997 -0.000753 0.002612 0.000807 +In 11.69997 5.8685 2.9238 0.000807 0.002612 -0.000753 +In 5.8685 2.9238 11.69997 0.002612 -0.000753 0.000807 +In 5.8685 11.69997 2.9238 0.002612 0.000807 -0.000753 +In 2.90905 5.85404 5.85404 -0.001473 -0.000899 -0.000899 +In 5.85404 2.90905 5.85404 -0.000899 -0.001473 -0.000899 +In 5.85404 5.85404 2.90905 -0.000899 -0.000899 -0.001473 +In 2.91417 2.91417 8.77773 0.001305 0.001305 -0.003493 +In 2.91417 8.77773 2.91417 0.001305 -0.003493 0.001305 +In 8.77773 2.91417 2.91417 -0.003493 0.001305 0.001305 +In 2.93127 2.93127 2.93127 0.002186 0.002186 0.002186 +P 8.01948 8.01948 8.01948 -0.003304 -0.003304 -0.003304 +P 10.07024 10.07024 10.07024 -0.001244 -0.001244 -0.001244 +P 10.0974 7.394 7.394 -0.000845 -0.001183 -0.001183 +P 7.394 10.0974 7.394 -0.001183 -0.000845 -0.001183 +P 7.394 7.394 10.0974 -0.001183 -0.001183 -0.000845 +P 1.4471 10.27719 7.35746 -1.4e-5 0.001725 0.001164 +P 1.4471 7.35746 10.27719 -1.4e-5 0.001164 0.001725 +P 10.27719 1.4471 7.35746 0.001725 -1.4e-5 0.001164 +P 10.27719 7.35746 1.4471 0.001725 0.001164 -1.4e-5 +P 7.35746 1.4471 10.27719 0.001164 -1.4e-5 0.001725 +P 7.35746 10.27719 1.4471 0.001164 0.001725 -1.4e-5 +P 10.24187 10.24187 4.36696 -0.00265 -0.00265 -0.001332 +P 10.24187 4.36696 10.24187 -0.00265 -0.001332 -0.00265 +P 4.36696 10.24187 10.24187 -0.001332 -0.00265 -0.00265 +P 7.31188 7.31188 4.37776 -0.000617 -0.000617 -0.002569 +P 7.31188 4.37776 7.31188 -0.000617 -0.002569 -0.000617 +P 4.37776 7.31188 7.31188 -0.002569 -0.000617 -0.000617 +P 1.4591 1.4591 10.25167 0.002411 0.002411 -0.00013 +P 1.4591 10.25167 1.4591 0.002411 -0.00013 0.002411 +P 10.25167 1.4591 1.4591 -0.00013 0.002411 0.002411 +P 1.42517 7.33469 4.42357 0.000909 -0.000869 -0.000552 +P 1.42517 4.42357 7.33469 0.000909 -0.000552 -0.000869 +P 7.33469 1.42517 4.42357 -0.000869 0.000909 -0.000552 +P 4.42357 1.42517 7.33469 -0.000552 0.000909 -0.000869 +P 7.33469 4.42357 1.42517 -0.000869 -0.000552 0.000909 +P 4.42357 7.33469 1.42517 -0.000552 -0.000869 0.000909 +P 10.24945 4.3778 4.3778 0.000912 -0.000222 -0.000222 +P 4.3778 10.24945 4.3778 -0.000222 0.000912 -0.000222 +P 4.3778 4.3778 10.24945 -0.000222 -0.000222 0.000912 +P 1.4745 1.4745 4.40962 -0.000289 -0.000289 0.001134 +P 1.4745 4.40962 1.4745 -0.000289 0.001134 -0.000289 +P 4.40962 1.4745 1.4745 0.001134 -0.000289 -0.000289 +P 4.39421 4.39421 4.39421 0.000159 0.000159 0.000159 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06681625 stress="-13.99295 2.46315 2.46315 2.46315 -13.99295 2.46315 2.46315 2.46315 -13.99295" pbc="T T T" +In 11.63777 11.63777 8.90498 -0.00093 -0.00093 0.000669 +In 11.63777 8.90498 11.63777 -0.00093 0.000669 -0.00093 +In 8.90498 11.63777 11.63777 0.000669 -0.00093 -0.00093 +In 11.6772 8.84227 5.89934 -0.001634 0.002988 -0.001035 +In 11.6772 5.89934 8.84227 -0.001634 -0.001035 0.002988 +In 8.84227 11.6772 5.89934 0.002988 -0.001634 -0.001035 +In 8.84227 5.89934 11.6772 0.002988 -0.001035 -0.001634 +In 5.89934 11.6772 8.84227 -0.001035 -0.001634 0.002988 +In 5.89934 8.84227 11.6772 -0.001035 0.002988 -0.001634 +In 8.77234 5.83194 5.83194 -0.002412 0.00178 0.00178 +In 5.83194 8.77234 5.83194 0.00178 -0.002412 0.00178 +In 5.83194 5.83194 8.77234 0.00178 0.00178 -0.002412 +In 2.90754 8.76736 8.76736 -0.001666 -0.00017 -0.00017 +In 8.76736 2.90754 8.76736 -0.00017 -0.001666 -0.00017 +In 8.76736 8.76736 2.90754 -0.00017 -0.00017 -0.001666 +In 2.93052 0.01784 0.01784 0.000699 0.00147 0.00147 +In 0.01784 2.93052 0.01784 0.00147 0.000699 0.00147 +In 0.01784 0.01784 2.93052 0.00147 0.00147 0.000699 +In 2.92386 11.6998 5.86861 -0.001731 0.000932 0.003147 +In 11.6998 2.92386 5.86861 0.000932 -0.001731 0.003147 +In 2.92386 5.86861 11.6998 -0.001731 0.003147 0.000932 +In 11.6998 5.86861 2.92386 0.000932 0.003147 -0.001731 +In 5.86861 2.92386 11.6998 0.003147 -0.001731 0.000932 +In 5.86861 11.6998 2.92386 0.003147 0.000932 -0.001731 +In 2.90882 5.85396 5.85396 -0.001931 -0.000531 -0.000531 +In 5.85396 2.90882 5.85396 -0.000531 -0.001931 -0.000531 +In 5.85396 5.85396 2.90882 -0.000531 -0.000531 -0.001931 +In 2.91435 2.91435 8.7776 0.001388 0.001388 -0.00277 +In 2.91435 8.7776 2.91435 0.001388 -0.00277 0.001388 +In 8.7776 2.91435 2.91435 -0.00277 0.001388 0.001388 +In 2.9314 2.9314 2.9314 0.001722 0.001722 0.001722 +P 8.01924 8.01924 8.01924 -0.002069 -0.002069 -0.002069 +P 10.07049 10.07049 10.07049 -0.001525 -0.001525 -0.001525 +P 10.09745 7.39403 7.39403 -0.002385 -0.0017 -0.0017 +P 7.39403 10.09745 7.39403 -0.0017 -0.002385 -0.0017 +P 7.39403 7.39403 10.09745 -0.0017 -0.0017 -0.002385 +P 1.44674 10.27722 7.35742 0.001684 0.002165 0.00168 +P 1.44674 7.35742 10.27722 0.001684 0.00168 0.002165 +P 10.27722 1.44674 7.35742 0.002165 0.001684 0.00168 +P 10.27722 7.35742 1.44674 0.002165 0.00168 0.001684 +P 7.35742 1.44674 10.27722 0.00168 0.001684 0.002165 +P 7.35742 10.27722 1.44674 0.00168 0.002165 0.001684 +P 10.24183 10.24183 4.36676 -0.003643 -0.003643 -0.000731 +P 10.24183 4.36676 10.24183 -0.003643 -0.000731 -0.003643 +P 4.36676 10.24183 10.24183 -0.000731 -0.003643 -0.003643 +P 7.31185 7.31185 4.37743 -0.000391 -0.000391 -0.001196 +P 7.31185 4.37743 7.31185 -0.000391 -0.001196 -0.000391 +P 4.37743 7.31185 7.31185 -0.001196 -0.000391 -0.000391 +P 1.45928 1.45928 10.2517 0.003176 0.003176 0.000843 +P 1.45928 10.2517 1.45928 0.003176 0.000843 0.003176 +P 10.2517 1.45928 1.45928 0.000843 0.003176 0.003176 +P 1.42495 7.33479 4.42362 0.002327 -0.001549 -0.00112 +P 1.42495 4.42362 7.33479 0.002327 -0.00112 -0.001549 +P 7.33479 1.42495 4.42362 -0.001549 0.002327 -0.00112 +P 4.42362 1.42495 7.33479 -0.00112 0.002327 -0.001549 +P 7.33479 4.42362 1.42495 -0.001549 -0.00112 0.002327 +P 4.42362 7.33479 1.42495 -0.00112 -0.001549 0.002327 +P 10.24952 4.378 4.378 -1.0e-5 -0.001725 -0.001725 +P 4.378 10.24952 4.378 -0.001725 -1.0e-5 -0.001725 +P 4.378 4.378 10.24952 -0.001725 -0.001725 -1.0e-5 +P 1.4745 1.4745 4.40991 0.000428 0.000428 -0.000283 +P 1.4745 4.40991 1.4745 0.000428 -0.000283 0.000428 +P 4.40991 1.4745 1.4745 -0.000283 0.000428 0.000428 +P 4.39439 4.39439 4.39439 -0.000974 -0.000974 -0.000974 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06684604 stress="-13.98884 2.47154 2.47154 2.47154 -13.98884 2.47154 2.47154 2.47154 -13.98884" pbc="T T T" +In 11.63797 11.63797 8.90554 0.000681 0.000681 0.001648 +In 11.63797 8.90554 11.63797 0.000681 0.001648 0.000681 +In 8.90554 11.63797 11.63797 0.001648 0.000681 0.000681 +In 11.6769 8.84268 5.89913 -0.000266 0.000207 0.00033 +In 11.6769 5.89913 8.84268 -0.000266 0.00033 0.000207 +In 8.84268 11.6769 5.89913 0.000207 -0.000266 0.00033 +In 8.84268 5.89913 11.6769 0.000207 0.00033 -0.000266 +In 5.89913 11.6769 8.84268 0.00033 -0.000266 0.000207 +In 5.89913 8.84268 11.6769 0.00033 0.000207 -0.000266 +In 8.77193 5.83211 5.83211 -0.001372 -0.001702 -0.001702 +In 5.83211 8.77193 5.83211 -0.001702 -0.001372 -0.001702 +In 5.83211 5.83211 8.77193 -0.001702 -0.001702 -0.001372 +In 2.90669 8.76729 8.76729 0.000561 -0.00217 -0.00217 +In 8.76729 2.90669 8.76729 -0.00217 0.000561 -0.00217 +In 8.76729 8.76729 2.90669 -0.00217 -0.00217 0.000561 +In 2.9309 0.01801 0.01801 4.3e-5 0.000654 0.000654 +In 0.01801 2.9309 0.01801 0.000654 4.3e-5 0.000654 +In 0.01801 0.01801 2.9309 0.000654 0.000654 4.3e-5 +In 2.92372 11.69969 5.86919 -0.000501 0.001322 -0.001489 +In 11.69969 2.92372 5.86919 0.001322 -0.000501 -0.001489 +In 2.92372 5.86919 11.69969 -0.000501 -0.001489 0.001322 +In 11.69969 5.86919 2.92372 0.001322 -0.001489 -0.000501 +In 5.86919 2.92372 11.69969 -0.001489 -0.000501 0.001322 +In 5.86919 11.69969 2.92372 -0.001489 0.001322 -0.000501 +In 2.90825 5.85379 5.85379 0.001222 -0.000175 -0.000175 +In 5.85379 2.90825 5.85379 -0.000175 0.001222 -0.000175 +In 5.85379 5.85379 2.90825 -0.000175 -0.000175 0.001222 +In 2.91479 2.91479 8.77706 0.000786 0.000786 0.000394 +In 2.91479 8.77706 2.91479 0.000786 0.000394 0.000786 +In 8.77706 2.91479 2.91479 0.000394 0.000786 0.000786 +In 2.93181 2.93181 2.93181 -0.001366 -0.001366 -0.001366 +P 8.01864 8.01864 8.01864 0.000754 0.000754 0.000754 +P 10.07064 10.07064 10.07064 -0.001875 -0.001875 -0.001875 +P 10.09722 7.39386 7.39386 -0.000973 -0.000373 -0.000373 +P 7.39386 10.09722 7.39386 -0.000373 -0.000973 -0.000373 +P 7.39386 7.39386 10.09722 -0.000373 -0.000373 -0.000973 +P 1.44646 10.27753 7.35757 -0.000353 -0.000119 0.001251 +P 1.44646 7.35757 10.27753 -0.000353 0.001251 -0.000119 +P 10.27753 1.44646 7.35757 -0.000119 -0.000353 0.001251 +P 10.27753 7.35757 1.44646 -0.000119 0.001251 -0.000353 +P 7.35757 1.44646 10.27753 0.001251 -0.000353 -0.000119 +P 7.35757 10.27753 1.44646 0.001251 -0.000119 -0.000353 +P 10.24129 10.24129 4.3664 -4.8e-5 -4.8e-5 -0.002429 +P 10.24129 4.3664 10.24129 -4.8e-5 -0.002429 -4.8e-5 +P 4.3664 10.24129 10.24129 -0.002429 -4.8e-5 -4.8e-5 +P 7.31176 7.31176 4.37681 -0.000367 -0.000367 -0.000251 +P 7.31176 4.37681 7.31176 -0.000367 -0.000251 -0.000367 +P 4.37681 7.31176 7.31176 -0.000251 -0.000367 -0.000367 +P 1.45994 1.45994 10.25185 0.000739 0.000739 0.000166 +P 1.45994 10.25185 1.45994 0.000739 0.000166 0.000739 +P 10.25185 1.45994 1.45994 0.000166 0.000739 0.000739 +P 1.42495 7.33473 4.42355 0.00015 0.000901 0.000785 +P 1.42495 4.42355 7.33473 0.00015 0.000785 0.000901 +P 7.33473 1.42495 4.42355 0.000901 0.00015 0.000785 +P 4.42355 1.42495 7.33473 0.000785 0.00015 0.000901 +P 7.33473 4.42355 1.42495 0.000901 0.000785 0.00015 +P 4.42355 7.33473 1.42495 0.000785 0.000901 0.00015 +P 10.24962 4.37806 4.37806 -0.000369 0.000137 0.000137 +P 4.37806 10.24962 4.37806 0.000137 -0.000369 0.000137 +P 4.37806 4.37806 10.24962 0.000137 0.000137 -0.000369 +P 1.47456 1.47456 4.41028 0.001655 0.001655 -0.000261 +P 1.47456 4.41028 1.47456 0.001655 -0.000261 0.001655 +P 4.41028 1.47456 1.47456 -0.000261 0.001655 0.001655 +P 4.3945 4.3945 4.3945 4.2e-5 4.2e-5 4.2e-5 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06684581 stress="-13.98789 2.47142 2.47142 2.47142 -13.98789 2.47142 2.47142 2.47142 -13.98789" pbc="T T T" +In 11.63798 11.63798 8.90556 0.000671 0.000671 0.001487 +In 11.63798 8.90556 11.63798 0.000671 0.001487 0.000671 +In 8.90556 11.63798 11.63798 0.001487 0.000671 0.000671 +In 11.67689 8.84269 5.89913 -6.0e-5 -8.4e-5 0.000484 +In 11.67689 5.89913 8.84269 -6.0e-5 0.000484 -8.4e-5 +In 8.84269 11.67689 5.89913 -8.4e-5 -6.0e-5 0.000484 +In 8.84269 5.89913 11.67689 -8.4e-5 0.000484 -6.0e-5 +In 5.89913 11.67689 8.84269 0.000484 -6.0e-5 -8.4e-5 +In 5.89913 8.84269 11.67689 0.000484 -8.4e-5 -6.0e-5 +In 8.77192 5.83212 5.83212 -0.001126 -0.001922 -0.001922 +In 5.83212 8.77192 5.83212 -0.001922 -0.001126 -0.001922 +In 5.83212 5.83212 8.77192 -0.001922 -0.001922 -0.001126 +In 2.90666 8.76728 8.76728 0.000986 -0.002205 -0.002205 +In 8.76728 2.90666 8.76728 -0.002205 0.000986 -0.002205 +In 8.76728 8.76728 2.90666 -0.002205 -0.002205 0.000986 +In 2.93091 0.01801 0.01801 -0.000144 0.000539 0.000539 +In 0.01801 2.93091 0.01801 0.000539 -0.000144 0.000539 +In 0.01801 0.01801 2.93091 0.000539 0.000539 -0.000144 +In 2.92371 11.69969 5.86921 -0.000378 0.001381 -0.001902 +In 11.69969 2.92371 5.86921 0.001381 -0.000378 -0.001902 +In 2.92371 5.86921 11.69969 -0.000378 -0.001902 0.001381 +In 11.69969 5.86921 2.92371 0.001381 -0.001902 -0.000378 +In 5.86921 2.92371 11.69969 -0.001902 -0.000378 0.001381 +In 5.86921 11.69969 2.92371 -0.001902 0.001381 -0.000378 +In 2.90823 5.85378 5.85378 0.001584 -8.4e-5 -8.4e-5 +In 5.85378 2.90823 5.85378 -8.4e-5 0.001584 -8.4e-5 +In 5.85378 5.85378 2.90823 -8.4e-5 -8.4e-5 0.001584 +In 2.9148 2.9148 8.77704 0.000618 0.000618 0.000706 +In 2.9148 8.77704 2.9148 0.000618 0.000706 0.000618 +In 8.77704 2.9148 2.9148 0.000706 0.000618 0.000618 +In 2.93183 2.93183 2.93183 -0.00162 -0.00162 -0.00162 +P 8.01862 8.01862 8.01862 0.000863 0.000863 0.000863 +P 10.07064 10.07064 10.07064 -0.001867 -0.001867 -0.001867 +P 10.09721 7.39385 7.39385 -0.000935 -0.000321 -0.000321 +P 7.39385 10.09721 7.39385 -0.000321 -0.000935 -0.000321 +P 7.39385 7.39385 10.09721 -0.000321 -0.000321 -0.000935 +P 1.44645 10.27754 7.35758 -0.000392 -0.000189 0.001251 +P 1.44645 7.35758 10.27754 -0.000392 0.001251 -0.000189 +P 10.27754 1.44645 7.35758 -0.000189 -0.000392 0.001251 +P 10.27754 7.35758 1.44645 -0.000189 0.001251 -0.000392 +P 7.35758 1.44645 10.27754 0.001251 -0.000392 -0.000189 +P 7.35758 10.27754 1.44645 0.001251 -0.000189 -0.000392 +P 10.24127 10.24127 4.36638 0.000117 0.000117 -0.002442 +P 10.24127 4.36638 10.24127 0.000117 -0.002442 0.000117 +P 4.36638 10.24127 10.24127 -0.002442 0.000117 0.000117 +P 7.31175 7.31175 4.37679 -0.000365 -0.000365 -0.000186 +P 7.31175 4.37679 7.31175 -0.000365 -0.000186 -0.000365 +P 4.37679 7.31175 7.31175 -0.000186 -0.000365 -0.000365 +P 1.45996 1.45996 10.25185 0.000634 0.000634 0.000135 +P 1.45996 10.25185 1.45996 0.000634 0.000135 0.000634 +P 10.25185 1.45996 1.45996 0.000135 0.000634 0.000634 +P 1.42495 7.33472 4.42354 9.6e-5 0.000975 0.000833 +P 1.42495 4.42354 7.33472 9.6e-5 0.000833 0.000975 +P 7.33472 1.42495 4.42354 0.000975 9.6e-5 0.000833 +P 4.42354 1.42495 7.33472 0.000833 9.6e-5 0.000975 +P 7.33472 4.42354 1.42495 0.000975 0.000833 9.6e-5 +P 4.42354 7.33472 1.42495 0.000833 0.000975 9.6e-5 +P 10.24963 4.37806 4.37806 -0.000407 0.000205 0.000205 +P 4.37806 10.24963 4.37806 0.000205 -0.000407 0.000205 +P 4.37806 4.37806 10.24963 0.000205 0.000205 -0.000407 +P 1.47456 1.47456 4.41029 0.001682 0.001682 -0.000239 +P 1.47456 4.41029 1.47456 0.001682 -0.000239 0.001682 +P 4.41029 1.47456 1.47456 -0.000239 0.001682 0.001682 +P 4.3945 4.3945 4.3945 4.4e-5 4.4e-5 4.4e-5 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.05515852 stress="-14.34352 2.5684 2.5684 2.5684 -14.34352 2.5684 2.5684 2.5684 -14.34352" pbc="T T T" +In 11.62594 11.62594 8.90866 0.007424 0.007424 -0.014011 +In 11.62594 8.90866 11.62594 0.007424 -0.014011 0.007424 +In 8.90866 11.62594 11.62594 -0.014011 0.007424 0.007424 +In 11.67635 8.84811 5.9084 0.017936 -0.018194 -0.009406 +In 11.67635 5.9084 8.84811 0.017936 -0.009406 -0.018194 +In 8.84811 11.67635 5.9084 -0.018194 0.017936 -0.009406 +In 8.84811 5.9084 11.67635 -0.018194 -0.009406 0.017936 +In 5.9084 11.67635 8.84811 -0.009406 0.017936 -0.018194 +In 5.9084 8.84811 11.67635 -0.009406 -0.018194 0.017936 +In 8.77771 5.83388 5.83388 0.004403 -0.006922 -0.006922 +In 5.83388 8.77771 5.83388 -0.006922 0.004403 -0.006922 +In 5.83388 5.83388 8.77771 -0.006922 -0.006922 0.004403 +In 2.91576 8.77332 8.77332 -0.02632 -0.036087 -0.036087 +In 8.77332 2.91576 8.77332 -0.036087 -0.02632 -0.036087 +In 8.77332 8.77332 2.91576 -0.036087 -0.036087 -0.02632 +In 2.92212 0.00887 0.00887 0.004899 0.01491 0.01491 +In 0.00887 2.92212 0.00887 0.01491 0.004899 0.01491 +In 0.00887 0.00887 2.92212 0.01491 0.01491 0.004899 +In 2.91812 11.705 5.86837 0.030505 -0.013074 -0.0063 +In 11.705 2.91812 5.86837 -0.013074 0.030505 -0.0063 +In 2.91812 5.86837 11.705 0.030505 -0.0063 -0.013074 +In 11.705 5.86837 2.91812 -0.013074 -0.0063 0.030505 +In 5.86837 2.91812 11.705 -0.0063 0.030505 -0.013074 +In 5.86837 11.705 2.91812 -0.0063 -0.013074 0.030505 +In 2.91329 5.85943 5.85943 -0.017223 -0.03159 -0.03159 +In 5.85943 2.91329 5.85943 -0.03159 -0.017223 -0.03159 +In 5.85943 5.85943 2.91329 -0.03159 -0.03159 -0.017223 +In 2.91323 2.91323 8.77906 0.002005 0.002005 -0.052639 +In 2.91323 8.77906 2.91323 0.002005 -0.052639 0.002005 +In 8.77906 2.91323 2.91323 -0.052639 0.002005 0.002005 +In 2.92744 2.92744 2.92744 0.001031 0.001031 0.001031 +P 8.01904 8.01904 8.01904 -0.00247 -0.00247 -0.00247 +P 10.04599 10.04599 10.04599 0.055095 0.055095 0.055095 +P 10.09838 7.39901 7.39901 -0.018678 -0.011196 -0.011196 +P 7.39901 10.09838 7.39901 -0.011196 -0.018678 -0.011196 +P 7.39901 7.39901 10.09838 -0.011196 -0.011196 -0.018678 +P 1.44887 10.27946 7.3639 0.00799 0.002459 -0.00578 +P 1.44887 7.3639 10.27946 0.00799 -0.00578 0.002459 +P 10.27946 1.44887 7.3639 0.002459 0.00799 -0.00578 +P 10.27946 7.3639 1.44887 0.002459 -0.00578 0.00799 +P 7.3639 1.44887 10.27946 -0.00578 0.00799 0.002459 +P 7.3639 10.27946 1.44887 -0.00578 0.002459 0.00799 +P 10.24234 10.24234 4.37363 0.011424 0.011424 0.00121 +P 10.24234 4.37363 10.24234 0.011424 0.00121 0.011424 +P 4.37363 10.24234 10.24234 0.00121 0.011424 0.011424 +P 7.31463 7.31463 4.3814 0.012476 0.012476 0.007357 +P 7.31463 4.3814 7.31463 0.012476 0.007357 0.012476 +P 4.3814 7.31463 7.31463 0.007357 0.012476 0.012476 +P 1.45139 1.45139 10.24805 0.011534 0.011534 -0.025639 +P 1.45139 10.24805 1.45139 0.011534 -0.025639 0.011534 +P 10.24805 1.45139 1.45139 -0.025639 0.011534 0.011534 +P 1.41733 7.33411 4.43417 0.059949 0.024501 -0.07594 +P 1.41733 4.43417 7.33411 0.059949 -0.07594 0.024501 +P 7.33411 1.41733 4.43417 0.024501 0.059949 -0.07594 +P 4.43417 1.41733 7.33411 -0.07594 0.059949 0.024501 +P 7.33411 4.43417 1.41733 0.024501 -0.07594 0.059949 +P 4.43417 7.33411 1.41733 -0.07594 0.024501 0.059949 +P 10.25288 4.37731 4.37731 -0.000339 -0.00869 -0.00869 +P 4.37731 10.25288 4.37731 -0.00869 -0.000339 -0.00869 +P 4.37731 4.37731 10.25288 -0.00869 -0.00869 -0.000339 +P 1.46575 1.46575 4.39808 0.029524 0.029524 0.043299 +P 1.46575 4.39808 1.46575 0.029524 0.043299 0.029524 +P 4.39808 1.46575 1.46575 0.043299 0.029524 0.029524 +P 4.39111 4.39111 4.39111 0.021106 0.021106 0.021106 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.05899127 stress="-14.31008 2.26073 2.26073 2.26073 -14.31008 2.26073 2.26073 2.26073 -14.31008" pbc="T T T" +In 11.6257 11.6257 8.90803 0.016732 0.016732 -0.009366 +In 11.6257 8.90803 11.6257 0.016732 -0.009366 0.016732 +In 8.90803 11.6257 11.6257 -0.009366 0.016732 0.016732 +In 11.6765 8.84745 5.90826 0.025284 -0.014951 -0.01195 +In 11.6765 5.90826 8.84745 0.025284 -0.01195 -0.014951 +In 8.84745 11.6765 5.90826 -0.014951 0.025284 -0.01195 +In 8.84745 5.90826 11.6765 -0.014951 -0.01195 0.025284 +In 5.90826 11.6765 8.84745 -0.01195 0.025284 -0.014951 +In 5.90826 8.84745 11.6765 -0.01195 -0.014951 0.025284 +In 8.77738 5.83397 5.83397 0.013645 -0.0128 -0.0128 +In 5.83397 8.77738 5.83397 -0.0128 0.013645 -0.0128 +In 5.83397 5.83397 8.77738 -0.0128 -0.0128 0.013645 +In 2.91442 8.7698 8.7698 -0.016198 0.015194 0.015194 +In 8.7698 2.91442 8.7698 0.015194 -0.016198 0.015194 +In 8.7698 8.7698 2.91442 0.015194 0.015194 -0.016198 +In 2.92212 0.0085 0.0085 0.007527 0.031258 0.031258 +In 0.0085 2.92212 0.0085 0.031258 0.007527 0.031258 +In 0.0085 0.0085 2.92212 0.031258 0.031258 0.007527 +In 2.91999 11.7043 5.8677 0.009494 -0.00607 0.004052 +In 11.7043 2.91999 5.8677 -0.00607 0.009494 0.004052 +In 2.91999 5.8677 11.7043 0.009494 0.004052 -0.00607 +In 11.7043 5.8677 2.91999 -0.00607 0.004052 0.009494 +In 5.8677 2.91999 11.7043 0.004052 0.009494 -0.00607 +In 5.8677 11.7043 2.91999 0.004052 -0.00607 0.009494 +In 2.91216 5.85676 5.85676 -0.005349 0.004045 0.004045 +In 5.85676 2.91216 5.85676 0.004045 -0.005349 0.004045 +In 5.85676 5.85676 2.91216 0.004045 0.004045 -0.005349 +In 2.91393 2.91393 8.77444 -0.011007 -0.011007 0.013767 +In 2.91393 8.77444 2.91393 -0.011007 0.013767 -0.011007 +In 8.77444 2.91393 2.91393 0.013767 -0.011007 -0.011007 +In 2.92681 2.92681 2.92681 0.014514 0.014514 0.014514 +P 8.0191 8.0191 8.0191 -0.005065 -0.005065 -0.005065 +P 10.04836 10.04836 10.04836 0.0382 0.0382 0.0382 +P 10.09671 7.39869 7.39869 0.004897 -0.011134 -0.011134 +P 7.39869 10.09671 7.39869 -0.011134 0.004897 -0.011134 +P 7.39869 7.39869 10.09671 -0.011134 -0.011134 0.004897 +P 1.449 10.2797 7.36431 0.010187 -0.001183 -0.017516 +P 1.449 7.36431 10.2797 0.010187 -0.017516 -0.001183 +P 10.2797 1.449 7.36431 -0.001183 0.010187 -0.017516 +P 10.2797 7.36431 1.449 -0.001183 -0.017516 0.010187 +P 7.36431 1.449 10.2797 -0.017516 0.010187 -0.001183 +P 7.36431 10.2797 1.449 -0.017516 -0.001183 0.010187 +P 10.24448 10.24448 4.37484 -0.025282 -0.025282 -0.021796 +P 10.24448 4.37484 10.24448 -0.025282 -0.021796 -0.025282 +P 4.37484 10.24448 10.24448 -0.021796 -0.025282 -0.025282 +P 7.31757 7.31757 4.38224 -0.040721 -0.040721 -0.00375 +P 7.31757 4.38224 7.31757 -0.040721 -0.00375 -0.040721 +P 4.38224 7.31757 7.31757 -0.00375 -0.040721 -0.040721 +P 1.45095 1.45095 10.24789 0.027296 0.027296 -0.037266 +P 1.45095 10.24789 1.45095 0.027296 -0.037266 0.027296 +P 10.24789 1.45095 1.45095 -0.037266 0.027296 0.027296 +P 1.42051 7.33591 4.42961 0.028173 0.000417 -0.025101 +P 1.42051 4.42961 7.33591 0.028173 -0.025101 0.000417 +P 7.33591 1.42051 4.42961 0.000417 0.028173 -0.025101 +P 4.42961 1.42051 7.33591 -0.025101 0.028173 0.000417 +P 7.33591 4.42961 1.42051 0.000417 -0.025101 0.028173 +P 4.42961 7.33591 1.42051 -0.025101 0.000417 0.028173 +P 10.25421 4.37683 4.37683 -0.028439 -0.003837 -0.003837 +P 4.37683 10.25421 4.37683 -0.003837 -0.028439 -0.003837 +P 4.37683 4.37683 10.25421 -0.003837 -0.003837 -0.028439 +P 1.46736 1.46736 4.40002 0.013757 0.013757 0.028693 +P 1.46736 4.40002 1.46736 0.013757 0.028693 0.013757 +P 4.40002 1.46736 1.46736 0.028693 0.013757 0.013757 +P 4.39287 4.39287 4.39287 -0.002688 -0.002688 -0.002688 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06184277 stress="-14.28047 2.31782 2.31782 2.31782 -14.28047 2.31782 2.31782 2.31782 -14.28047" pbc="T T T" +In 11.62656 11.62656 8.90742 0.018209 0.018209 -0.013247 +In 11.62656 8.90742 11.62656 0.018209 -0.013247 0.018209 +In 8.90742 11.62656 11.62656 -0.013247 0.018209 0.018209 +In 11.67789 8.84653 5.90759 0.015457 -0.010621 -0.01865 +In 11.67789 5.90759 8.84653 0.015457 -0.01865 -0.010621 +In 8.84653 11.67789 5.90759 -0.010621 0.015457 -0.01865 +In 8.84653 5.90759 11.67789 -0.010621 -0.01865 0.015457 +In 5.90759 11.67789 8.84653 -0.01865 0.015457 -0.010621 +In 5.90759 8.84653 11.67789 -0.01865 -0.010621 0.015457 +In 8.77806 5.83329 5.83329 0.000144 -0.007841 -0.007841 +In 5.83329 8.77806 5.83329 -0.007841 0.000144 -0.007841 +In 5.83329 5.83329 8.77806 -0.007841 -0.007841 0.000144 +In 2.91331 8.77 8.77 -0.003477 0.002124 0.002124 +In 8.77 2.91331 8.77 0.002124 -0.003477 0.002124 +In 8.77 8.77 2.91331 0.002124 0.002124 -0.003477 +In 2.92253 0.01012 0.01012 0.009472 0.020691 0.020691 +In 0.01012 2.92253 0.01012 0.020691 0.009472 0.020691 +In 0.01012 0.01012 2.92253 0.020691 0.020691 0.009472 +In 2.92083 11.70385 5.8678 0.010219 -0.004886 0.002878 +In 11.70385 2.92083 5.8678 -0.004886 0.010219 0.002878 +In 2.92083 5.8678 11.70385 0.010219 0.002878 -0.004886 +In 11.70385 5.8678 2.92083 -0.004886 0.002878 0.010219 +In 5.8678 2.92083 11.70385 0.002878 0.010219 -0.004886 +In 5.8678 11.70385 2.92083 0.002878 -0.004886 0.010219 +In 2.91167 5.85652 5.85652 -0.002808 -0.00053 -0.00053 +In 5.85652 2.91167 5.85652 -0.00053 -0.002808 -0.00053 +In 5.85652 5.85652 2.91167 -0.00053 -0.00053 -0.002808 +In 2.91346 2.91346 8.77438 -0.002485 -0.002485 0.014677 +In 2.91346 8.77438 2.91346 -0.002485 0.014677 -0.002485 +In 8.77438 2.91346 2.91346 0.014677 -0.002485 -0.002485 +In 2.92748 2.92748 2.92748 0.013711 0.013711 0.013711 +P 8.01883 8.01883 8.01883 -0.004112 -0.004112 -0.004112 +P 10.05084 10.05084 10.05084 0.03145 0.03145 0.03145 +P 10.09668 7.39803 7.39803 0.009037 -0.009958 -0.009958 +P 7.39803 10.09668 7.39803 -0.009958 0.009037 -0.009958 +P 7.39803 7.39803 10.09668 -0.009958 -0.009958 0.009037 +P 1.44957 10.27968 7.36343 0.002962 -0.001137 -0.013726 +P 1.44957 7.36343 10.27968 0.002962 -0.013726 -0.001137 +P 10.27968 1.44957 7.36343 -0.001137 0.002962 -0.013726 +P 10.27968 7.36343 1.44957 -0.001137 -0.013726 0.002962 +P 7.36343 1.44957 10.27968 -0.013726 0.002962 -0.001137 +P 7.36343 10.27968 1.44957 -0.013726 -0.001137 0.002962 +P 10.2435 10.2435 4.37388 -0.011419 -0.011419 -0.012201 +P 10.2435 4.37388 10.2435 -0.011419 -0.012201 -0.011419 +P 4.37388 10.2435 10.2435 -0.012201 -0.011419 -0.011419 +P 7.31589 7.31589 4.38219 -0.022316 -0.022316 -0.008661 +P 7.31589 4.38219 7.31589 -0.022316 -0.008661 -0.022316 +P 4.38219 7.31589 7.31589 -0.008661 -0.022316 -0.022316 +P 1.45234 1.45234 10.24586 0.015179 0.015179 -0.008636 +P 1.45234 10.24586 1.45234 0.015179 -0.008636 0.015179 +P 10.24586 1.45234 1.45234 -0.008636 0.015179 0.015179 +P 1.42258 7.33624 4.42746 0.012674 -0.006761 -0.008201 +P 1.42258 4.42746 7.33624 0.012674 -0.008201 -0.006761 +P 7.33624 1.42258 4.42746 -0.006761 0.012674 -0.008201 +P 4.42746 1.42258 7.33624 -0.008201 0.012674 -0.006761 +P 7.33624 4.42746 1.42258 -0.006761 -0.008201 0.012674 +P 4.42746 7.33624 1.42258 -0.008201 -0.006761 0.012674 +P 10.25291 4.37654 4.37654 -0.014923 -0.004999 -0.004999 +P 4.37654 10.25291 4.37654 -0.004999 -0.014923 -0.004999 +P 4.37654 4.37654 10.25291 -0.004999 -0.004999 -0.014923 +P 1.46839 1.46839 4.40191 0.010695 0.010695 0.017345 +P 1.46839 4.40191 1.46839 0.010695 0.017345 0.010695 +P 4.40191 1.46839 1.46839 0.017345 0.010695 0.010695 +P 4.39304 4.39304 4.39304 -0.002889 -0.002889 -0.002889 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06327919 stress="-14.23513 2.39301 2.39301 2.39301 -14.23513 2.39301 2.39301 2.39301 -14.23513" pbc="T T T" +In 11.62774 11.62774 8.90658 0.020219 0.020219 -0.018552 +In 11.62774 8.90658 11.62774 0.020219 -0.018552 0.020219 +In 8.90658 11.62774 11.62774 -0.018552 0.020219 0.020219 +In 11.67979 8.84526 5.90667 0.002074 -0.004733 -0.02781 +In 11.67979 5.90667 8.84526 0.002074 -0.02781 -0.004733 +In 8.84526 11.67979 5.90667 -0.004733 0.002074 -0.02781 +In 8.84526 5.90667 11.67979 -0.004733 -0.02781 0.002074 +In 5.90667 11.67979 8.84526 -0.02781 0.002074 -0.004733 +In 5.90667 8.84526 11.67979 -0.02781 -0.004733 0.002074 +In 8.77899 5.83237 5.83237 -0.018407 -0.001011 -0.001011 +In 5.83237 8.77899 5.83237 -0.001011 -0.018407 -0.001011 +In 5.83237 5.83237 8.77899 -0.001011 -0.001011 -0.018407 +In 2.9118 8.77028 8.77028 0.013711 -0.015634 -0.015634 +In 8.77028 2.9118 8.77028 -0.015634 0.013711 -0.015634 +In 8.77028 8.77028 2.9118 -0.015634 -0.015634 0.013711 +In 2.92308 0.01234 0.01234 0.012102 0.00622 0.00622 +In 0.01234 2.92308 0.01234 0.00622 0.012102 0.00622 +In 0.01234 0.01234 2.92308 0.00622 0.00622 0.012102 +In 2.92198 11.70323 5.86794 0.011281 -0.00325 0.001293 +In 11.70323 2.92198 5.86794 -0.00325 0.011281 0.001293 +In 2.92198 5.86794 11.70323 0.011281 0.001293 -0.00325 +In 11.70323 5.86794 2.92198 -0.00325 0.001293 0.011281 +In 5.86794 2.92198 11.70323 0.001293 0.011281 -0.00325 +In 5.86794 11.70323 2.92198 0.001293 -0.00325 0.011281 +In 2.91101 5.85618 5.85618 0.000562 -0.006831 -0.006831 +In 5.85618 2.91101 5.85618 -0.006831 0.000562 -0.006831 +In 5.85618 5.85618 2.91101 -0.006831 -0.006831 0.000562 +In 2.91281 2.91281 8.7743 0.009389 0.009389 0.016027 +In 2.91281 8.7743 2.91281 0.009389 0.016027 0.009389 +In 8.7743 2.91281 2.91281 0.016027 0.009389 0.009389 +In 2.9284 2.9284 2.9284 0.012624 0.012624 0.012624 +P 8.01847 8.01847 8.01847 -0.002826 -0.002826 -0.002826 +P 10.05423 10.05423 10.05423 0.022263 0.022263 0.022263 +P 10.09665 7.39713 7.39713 0.014685 -0.008354 -0.008354 +P 7.39713 10.09665 7.39713 -0.008354 0.014685 -0.008354 +P 7.39713 7.39713 10.09665 -0.008354 -0.008354 0.014685 +P 1.45035 10.27965 7.36224 -0.006958 -0.001093 -0.00853 +P 1.45035 7.36224 10.27965 -0.006958 -0.00853 -0.001093 +P 10.27965 1.45035 7.36224 -0.001093 -0.006958 -0.00853 +P 10.27965 7.36224 1.45035 -0.001093 -0.00853 -0.006958 +P 7.36224 1.45035 10.27965 -0.00853 -0.006958 -0.001093 +P 7.36224 10.27965 1.45035 -0.00853 -0.001093 -0.006958 +P 10.24214 10.24214 4.37255 0.007564 0.007564 0.001009 +P 10.24214 4.37255 10.24214 0.007564 0.001009 0.007564 +P 4.37255 10.24214 10.24214 0.001009 0.007564 0.007564 +P 7.31359 7.31359 4.38211 0.002769 0.002769 -0.015122 +P 7.31359 4.38211 7.31359 0.002769 -0.015122 0.002769 +P 4.38211 7.31359 7.31359 -0.015122 0.002769 0.002769 +P 1.45425 1.45425 10.24307 -0.001709 -0.001709 0.030833 +P 1.45425 10.24307 1.45425 -0.001709 0.030833 -0.001709 +P 10.24307 1.45425 1.45425 0.030833 -0.001709 -0.001709 +P 1.42542 7.3367 4.42452 -0.008727 -0.016836 0.015139 +P 1.42542 4.42452 7.3367 -0.008727 0.015139 -0.016836 +P 7.3367 1.42542 4.42452 -0.016836 -0.008727 0.015139 +P 4.42452 1.42542 7.3367 0.015139 -0.008727 -0.016836 +P 7.3367 4.42452 1.42542 -0.016836 0.015139 -0.008727 +P 4.42452 7.3367 1.42542 0.015139 -0.016836 -0.008727 +P 10.25113 4.37614 4.37614 0.003678 -0.006627 -0.006627 +P 4.37614 10.25113 4.37614 -0.006627 0.003678 -0.006627 +P 4.37614 4.37614 10.25113 -0.006627 -0.006627 0.003678 +P 1.46979 1.46979 4.40449 0.006529 0.006529 0.001812 +P 1.46979 4.40449 1.46979 0.006529 0.001812 0.006529 +P 4.40449 1.46979 1.46979 0.001812 0.006529 0.006529 +P 4.39326 4.39326 4.39326 -0.003147 -0.003147 -0.003147 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06470592 stress="-14.1952 2.44058 2.44058 2.44058 -14.1952 2.44058 2.44058 2.44058 -14.1952" pbc="T T T" +In 11.62955 11.62955 8.905 0.012282 0.012282 -0.00745 +In 11.62955 8.905 11.62955 0.012282 -0.00745 0.012282 +In 8.905 11.62955 11.62955 -0.00745 0.012282 0.012282 +In 11.68062 8.84448 5.90443 -0.003418 -0.000989 -0.016069 +In 11.68062 5.90443 8.84448 -0.003418 -0.016069 -0.000989 +In 8.84448 11.68062 5.90443 -0.000989 -0.003418 -0.016069 +In 8.84448 5.90443 11.68062 -0.000989 -0.016069 -0.003418 +In 5.90443 11.68062 8.84448 -0.016069 -0.003418 -0.000989 +In 5.90443 8.84448 11.68062 -0.016069 -0.000989 -0.003418 +In 8.77806 5.83196 5.83196 -0.014416 0.000383 0.000383 +In 5.83196 8.77806 5.83196 0.000383 -0.014416 0.000383 +In 5.83196 5.83196 8.77806 0.000383 0.000383 -0.014416 +In 2.91219 8.76931 8.76931 0.002616 -0.007047 -0.007047 +In 8.76931 2.91219 8.76931 -0.007047 0.002616 -0.007047 +In 8.76931 8.76931 2.91219 -0.007047 -0.007047 0.002616 +In 2.92411 0.01356 0.01356 0.011988 0.002693 0.002693 +In 0.01356 2.92411 0.01356 0.002693 0.011988 0.002693 +In 0.01356 0.01356 2.92411 0.002693 0.002693 0.011988 +In 2.92317 11.70279 5.86808 0.001569 -0.002175 -0.000399 +In 11.70279 2.92317 5.86808 -0.002175 0.001569 -0.000399 +In 2.92317 5.86808 11.70279 0.001569 -0.000399 -0.002175 +In 11.70279 5.86808 2.92317 -0.002175 -0.000399 0.001569 +In 5.86808 2.92317 11.70279 -0.000399 0.001569 -0.002175 +In 5.86808 11.70279 2.92317 -0.000399 -0.002175 0.001569 +In 2.91081 5.85559 5.85559 0.002195 -0.005816 -0.005816 +In 5.85559 2.91081 5.85559 -0.005816 0.002195 -0.005816 +In 5.85559 5.85559 2.91081 -0.005816 -0.005816 0.002195 +In 2.91322 2.91322 8.77537 0.001769 0.001769 0.005815 +In 2.91322 8.77537 2.91322 0.001769 0.005815 0.001769 +In 8.77537 2.91322 2.91322 0.005815 0.001769 0.001769 +In 2.92959 2.92959 2.92959 0.002334 0.002334 0.002334 +P 8.01815 8.01815 8.01815 0.001494 0.001494 0.001494 +P 10.05698 10.05698 10.05698 0.021002 0.021002 0.021002 +P 10.09764 7.39624 7.39624 0.005971 -0.006366 -0.006366 +P 7.39624 10.09764 7.39624 -0.006366 0.005971 -0.006366 +P 7.39624 7.39624 10.09764 -0.006366 -0.006366 0.005971 +P 1.45015 10.27956 7.36122 -0.001506 -0.006643 -0.007803 +P 1.45015 7.36122 10.27956 -0.001506 -0.007803 -0.006643 +P 10.27956 1.45015 7.36122 -0.006643 -0.001506 -0.007803 +P 10.27956 7.36122 1.45015 -0.006643 -0.007803 -0.001506 +P 7.36122 1.45015 10.27956 -0.007803 -0.001506 -0.006643 +P 7.36122 10.27956 1.45015 -0.007803 -0.006643 -0.001506 +P 10.24217 10.24217 4.37215 0.006592 0.006592 -0.005048 +P 10.24217 4.37215 10.24217 0.006592 -0.005048 0.006592 +P 4.37215 10.24217 10.24217 -0.005048 0.006592 0.006592 +P 7.31295 7.31295 4.38105 0.000524 0.000524 -0.00637 +P 7.31295 4.38105 7.31295 0.000524 -0.00637 0.000524 +P 4.38105 7.31295 7.31295 -0.00637 0.000524 0.000524 +P 1.45482 1.45482 10.24418 0.000329 0.000329 0.026419 +P 1.45482 10.24418 1.45482 0.000329 0.026419 0.000329 +P 10.24418 1.45482 1.45482 0.026419 0.000329 0.000329 +P 1.42584 7.33571 4.4245 -0.004825 -0.009793 0.008715 +P 1.42584 4.4245 7.33571 -0.004825 0.008715 -0.009793 +P 7.33571 1.42584 4.4245 -0.009793 -0.004825 0.008715 +P 4.4245 1.42584 7.33571 0.008715 -0.004825 -0.009793 +P 7.33571 4.4245 1.42584 -0.009793 0.008715 -0.004825 +P 4.4245 7.33571 1.42584 0.008715 -0.009793 -0.004825 +P 10.25074 4.37554 4.37554 0.00433 0.003074 0.003074 +P 4.37554 10.25074 4.37554 0.003074 0.00433 0.003074 +P 4.37554 4.37554 10.25074 0.003074 0.003074 0.00433 +P 1.47074 1.47074 4.40555 0.006768 0.006768 0.001884 +P 1.47074 4.40555 1.47074 0.006768 0.001884 0.006768 +P 4.40555 1.47074 1.47074 0.001884 0.006768 0.006768 +P 4.39312 4.39312 4.39312 0.003542 0.003542 0.003542 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06543369 stress="-14.13857 2.50665 2.50665 2.50665 -14.13857 2.50665 2.50665 2.50665 -14.13857" pbc="T T T" +In 11.63205 11.63205 8.90283 0.001349 0.001349 0.007884 +In 11.63205 8.90283 11.63205 0.001349 0.007884 0.001349 +In 8.90283 11.63205 11.63205 0.007884 0.001349 0.001349 +In 11.68176 8.84341 5.90135 -0.010991 0.004217 8.7e-5 +In 11.68176 5.90135 8.84341 -0.010991 8.7e-5 0.004217 +In 8.84341 11.68176 5.90135 0.004217 -0.010991 8.7e-5 +In 8.84341 5.90135 11.68176 0.004217 8.7e-5 -0.010991 +In 5.90135 11.68176 8.84341 8.7e-5 -0.010991 0.004217 +In 5.90135 8.84341 11.68176 8.7e-5 0.004217 -0.010991 +In 8.77678 5.83141 5.83141 -0.008956 0.002293 0.002293 +In 5.83141 8.77678 5.83141 0.002293 -0.008956 0.002293 +In 5.83141 5.83141 8.77678 0.002293 0.002293 -0.008956 +In 2.91273 8.76797 8.76797 -0.012589 0.004737 0.004737 +In 8.76797 2.91273 8.76797 0.004737 -0.012589 0.004737 +In 8.76797 8.76797 2.91273 0.004737 0.004737 -0.012589 +In 2.92553 0.01525 0.01525 0.011832 -0.002189 -0.002189 +In 0.01525 2.92553 0.01525 -0.002189 0.011832 -0.002189 +In 0.01525 0.01525 2.92553 -0.002189 -0.002189 0.011832 +In 2.9248 11.70218 5.86827 -0.011758 -0.000721 -0.002733 +In 11.70218 2.9248 5.86827 -0.000721 -0.011758 -0.002733 +In 2.9248 5.86827 11.70218 -0.011758 -0.002733 -0.000721 +In 11.70218 5.86827 2.9248 -0.000721 -0.002733 -0.011758 +In 5.86827 2.9248 11.70218 -0.002733 -0.011758 -0.000721 +In 5.86827 11.70218 2.9248 -0.002733 -0.000721 -0.011758 +In 2.91053 5.85478 5.85478 0.004482 -0.004413 -0.004413 +In 5.85478 2.91053 5.85478 -0.004413 0.004482 -0.004413 +In 5.85478 5.85478 2.91053 -0.004413 -0.004413 0.004482 +In 2.91379 2.91379 8.77684 -0.008738 -0.008738 -0.008263 +In 2.91379 8.77684 2.91379 -0.008738 -0.008263 -0.008738 +In 8.77684 2.91379 2.91379 -0.008263 -0.008738 -0.008738 +In 2.93124 2.93124 2.93124 -0.011925 -0.011925 -0.011925 +P 8.0177 8.0177 8.0177 0.007389 0.007389 0.007389 +P 10.06076 10.06076 10.06076 0.019273 0.019273 0.019273 +P 10.09901 7.395 7.395 -0.005949 -0.003684 -0.003684 +P 7.395 10.09901 7.395 -0.003684 -0.005949 -0.003684 +P 7.395 7.395 10.09901 -0.003684 -0.003684 -0.005949 +P 1.44988 10.27944 7.35982 0.005981 -0.014242 -0.006823 +P 1.44988 7.35982 10.27944 0.005981 -0.006823 -0.014242 +P 10.27944 1.44988 7.35982 -0.014242 0.005981 -0.006823 +P 10.27944 7.35982 1.44988 -0.014242 -0.006823 0.005981 +P 7.35982 1.44988 10.27944 -0.006823 0.005981 -0.014242 +P 7.35982 10.27944 1.44988 -0.006823 -0.014242 0.005981 +P 10.24222 10.24222 4.37159 0.005261 0.005261 -0.013349 +P 10.24222 4.37159 10.24222 0.005261 -0.013349 0.005261 +P 4.37159 10.24222 10.24222 -0.013349 0.005261 0.005261 +P 7.31207 7.31207 4.37958 -0.002594 -0.002594 0.005702 +P 7.31207 4.37958 7.31207 -0.002594 0.005702 -0.002594 +P 4.37958 7.31207 7.31207 0.005702 -0.002594 -0.002594 +P 1.4556 1.4556 10.24571 0.003108 0.003108 0.020321 +P 1.4556 10.24571 1.4556 0.003108 0.020321 0.003108 +P 10.24571 1.4556 1.4556 0.020321 0.003108 0.003108 +P 1.42642 7.33435 4.42447 0.000545 -0.000114 -0.000153 +P 1.42642 4.42447 7.33435 0.000545 -0.000153 -0.000114 +P 7.33435 1.42642 4.42447 -0.000114 0.000545 -0.000153 +P 4.42447 1.42642 7.33435 -0.000153 0.000545 -0.000114 +P 7.33435 4.42447 1.42642 -0.000114 -0.000153 0.000545 +P 4.42447 7.33435 1.42642 -0.000153 -0.000114 0.000545 +P 10.25021 4.37472 4.37472 0.00532 0.016503 0.016503 +P 4.37472 10.25021 4.37472 0.016503 0.00532 0.016503 +P 4.37472 4.37472 10.25021 0.016503 0.016503 0.00532 +P 1.47205 1.47205 4.407 0.007077 0.007077 0.001969 +P 1.47205 4.407 1.47205 0.007077 0.001969 0.007077 +P 4.407 1.47205 1.47205 0.001969 0.007077 0.007077 +P 4.39294 4.39294 4.39294 0.012849 0.012849 0.012849 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06614088 stress="-14.07624 2.44921 2.44921 2.44921 -14.07624 2.44921 2.44921 2.44921 -14.07624" pbc="T T T" +In 11.63325 11.63325 8.90258 0.006057 0.006057 0.002802 +In 11.63325 8.90258 11.63325 0.006057 0.002802 0.006057 +In 8.90258 11.63325 11.63325 0.002802 0.006057 0.006057 +In 11.68129 8.84331 5.90002 -0.009921 -0.001067 0.003635 +In 11.68129 5.90002 8.84331 -0.009921 0.003635 -0.001067 +In 8.84331 11.68129 5.90002 -0.001067 -0.009921 0.003635 +In 8.84331 5.90002 11.68129 -0.001067 0.003635 -0.009921 +In 5.90002 11.68129 8.84331 0.003635 -0.009921 -0.001067 +In 5.90002 8.84331 11.68129 0.003635 -0.001067 -0.009921 +In 8.77544 5.83137 5.83137 -0.005336 0.002487 0.002487 +In 5.83137 8.77544 5.83137 0.002487 -0.005336 0.002487 +In 5.83137 5.83137 8.77544 0.002487 0.002487 -0.005336 +In 2.91187 8.76781 8.76781 -0.003439 0.000959 0.000959 +In 8.76781 2.91187 8.76781 0.000959 -0.003439 0.000959 +In 8.76781 8.76781 2.91187 0.000959 0.000959 -0.003439 +In 2.92719 0.01579 0.01579 0.006939 0.004365 0.004365 +In 0.01579 2.92719 0.01579 0.004365 0.006939 0.004365 +In 0.01579 0.01579 2.92719 0.004365 0.004365 0.006939 +In 2.92448 11.70185 5.86812 -0.004584 -0.000108 -0.000844 +In 11.70185 2.92448 5.86812 -0.000108 -0.004584 -0.000844 +In 2.92448 5.86812 11.70185 -0.004584 -0.000844 -0.000108 +In 11.70185 5.86812 2.92448 -0.000108 -0.000844 -0.004584 +In 5.86812 2.92448 11.70185 -0.000844 -0.004584 -0.000108 +In 5.86812 11.70185 2.92448 -0.000844 -0.000108 -0.004584 +In 2.9108 5.85404 5.85404 0.000842 0.00147 0.00147 +In 5.85404 2.9108 5.85404 0.00147 0.000842 0.00147 +In 5.85404 5.85404 2.9108 0.00147 0.00147 0.000842 +In 2.91327 2.91327 8.77675 -0.00173 -0.00173 -0.000912 +In 2.91327 8.77675 2.91327 -0.00173 -0.000912 -0.00173 +In 8.77675 2.91327 2.91327 -0.000912 -0.00173 -0.00173 +In 2.93092 2.93092 2.93092 -8.7e-5 -8.7e-5 -8.7e-5 +P 8.01815 8.01815 8.01815 0.006242 0.006242 0.006242 +P 10.0641 10.0641 10.0641 0.007418 0.007418 0.007418 +P 10.09909 7.39414 7.39414 -0.006384 0.000284 0.000284 +P 7.39414 10.09909 7.39414 0.000284 -0.006384 0.000284 +P 7.39414 7.39414 10.09909 0.000284 0.000284 -0.006384 +P 1.45029 10.27815 7.35861 -0.00423 -0.003239 -0.000357 +P 1.45029 7.35861 10.27815 -0.00423 -0.000357 -0.003239 +P 10.27815 1.45029 7.35861 -0.003239 -0.00423 -0.000357 +P 10.27815 7.35861 1.45029 -0.003239 -0.000357 -0.00423 +P 7.35861 1.45029 10.27815 -0.000357 -0.00423 -0.003239 +P 7.35861 10.27815 1.45029 -0.000357 -0.003239 -0.00423 +P 10.24269 10.24269 4.37018 -0.001906 -0.001906 -0.008006 +P 10.24269 4.37018 10.24269 -0.001906 -0.008006 -0.001906 +P 4.37018 10.24269 10.24269 -0.008006 -0.001906 -0.001906 +P 7.31146 7.31146 4.37944 0.002789 0.002789 -0.000199 +P 7.31146 4.37944 7.31146 0.002789 -0.000199 0.002789 +P 4.37944 7.31146 7.31146 -0.000199 0.002789 0.002789 +P 1.45622 1.45622 10.24815 0.003681 0.003681 0.005821 +P 1.45622 10.24815 1.45622 0.003681 0.005821 0.003681 +P 10.24815 1.45622 1.45622 0.005821 0.003681 0.003681 +P 1.42672 7.33375 4.42445 -0.002238 0.003166 -0.004526 +P 1.42672 4.42445 7.33375 -0.002238 -0.004526 0.003166 +P 7.33375 1.42672 4.42445 0.003166 -0.002238 -0.004526 +P 4.42445 1.42672 7.33375 -0.004526 -0.002238 0.003166 +P 7.33375 4.42445 1.42672 0.003166 -0.004526 -0.002238 +P 4.42445 7.33375 1.42672 -0.004526 0.003166 -0.002238 +P 10.25044 4.37581 4.37581 -0.00186 0.005819 0.005819 +P 4.37581 10.25044 4.37581 0.005819 -0.00186 0.005819 +P 4.37581 4.37581 10.25044 0.005819 0.005819 -0.00186 +P 1.47324 1.47324 4.4078 -0.00066 -0.00066 8.3e-5 +P 1.47324 4.4078 1.47324 -0.00066 8.3e-5 -0.00066 +P 4.4078 1.47324 1.47324 8.3e-5 -0.00066 -0.00066 +P 4.39398 4.39398 4.39398 -0.002527 -0.002527 -0.002527 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066204 stress="-14.04889 2.42851 2.42851 2.42851 -14.04889 2.42851 2.42851 2.42851 -14.04889" pbc="T T T" +In 11.63368 11.63368 8.90249 0.007478 0.007478 0.001281 +In 11.63368 8.90249 11.63368 0.007478 0.001281 0.007478 +In 8.90249 11.63368 11.63368 0.001281 0.007478 0.007478 +In 11.68112 8.84328 5.89954 -0.009631 -0.002877 0.00492 +In 11.68112 5.89954 8.84328 -0.009631 0.00492 -0.002877 +In 8.84328 11.68112 5.89954 -0.002877 -0.009631 0.00492 +In 8.84328 5.89954 11.68112 -0.002877 0.00492 -0.009631 +In 5.89954 11.68112 8.84328 0.00492 -0.009631 -0.002877 +In 5.89954 8.84328 11.68112 0.00492 -0.002877 -0.009631 +In 8.77496 5.83136 5.83136 -0.003818 0.002638 0.002638 +In 5.83136 8.77496 5.83136 0.002638 -0.003818 0.002638 +In 5.83136 5.83136 8.77496 0.002638 0.002638 -0.003818 +In 2.91156 8.76775 8.76775 -0.000138 -0.000451 -0.000451 +In 8.76775 2.91156 8.76775 -0.000451 -0.000138 -0.000451 +In 8.76775 8.76775 2.91156 -0.000451 -0.000451 -0.000138 +In 2.92777 0.01599 0.01599 0.005173 0.006666 0.006666 +In 0.01599 2.92777 0.01599 0.006666 0.005173 0.006666 +In 0.01599 0.01599 2.92777 0.006666 0.006666 0.005173 +In 2.92437 11.70173 5.86806 -0.001873 0.000277 -0.000144 +In 11.70173 2.92437 5.86806 0.000277 -0.001873 -0.000144 +In 2.92437 5.86806 11.70173 -0.001873 -0.000144 0.000277 +In 11.70173 5.86806 2.92437 0.000277 -0.000144 -0.001873 +In 5.86806 2.92437 11.70173 -0.000144 -0.001873 0.000277 +In 5.86806 11.70173 2.92437 -0.000144 0.000277 -0.001873 +In 2.9109 5.85378 5.85378 -0.000499 0.003773 0.003773 +In 5.85378 2.9109 5.85378 0.003773 -0.000499 0.003773 +In 5.85378 5.85378 2.9109 0.003773 0.003773 -0.000499 +In 2.91309 2.91309 8.77672 0.000676 0.000676 0.001596 +In 2.91309 8.77672 2.91309 0.000676 0.001596 0.000676 +In 8.77672 2.91309 2.91309 0.001596 0.000676 0.000676 +In 2.9308 2.9308 2.9308 0.004235 0.004235 0.004235 +P 8.01832 8.01832 8.01832 0.005789 0.005789 0.005789 +P 10.06528 10.06528 10.06528 0.003307 0.003307 0.003307 +P 10.09911 7.39384 7.39384 -0.00658 0.001624 0.001624 +P 7.39384 10.09911 7.39384 0.001624 -0.00658 0.001624 +P 7.39384 7.39384 10.09911 0.001624 0.001624 -0.00658 +P 1.45043 10.27769 7.35819 -0.007887 0.000581 0.001839 +P 1.45043 7.35819 10.27769 -0.007887 0.001839 0.000581 +P 10.27769 1.45043 7.35819 0.000581 -0.007887 0.001839 +P 10.27769 7.35819 1.45043 0.000581 0.001839 -0.007887 +P 7.35819 1.45043 10.27769 0.001839 -0.007887 0.000581 +P 7.35819 10.27769 1.45043 0.001839 0.000581 -0.007887 +P 10.24286 10.24286 4.36968 -0.004489 -0.004489 -0.006196 +P 10.24286 4.36968 10.24286 -0.004489 -0.006196 -0.004489 +P 4.36968 10.24286 10.24286 -0.006196 -0.004489 -0.004489 +P 7.31124 7.31124 4.3794 0.004639 0.004639 -0.002326 +P 7.31124 4.3794 7.31124 0.004639 -0.002326 0.004639 +P 4.3794 7.31124 7.31124 -0.002326 0.004639 0.004639 +P 1.45644 1.45644 10.24902 0.003886 0.003886 0.000725 +P 1.45644 10.24902 1.45644 0.003886 0.000725 0.003886 +P 10.24902 1.45644 1.45644 0.000725 0.003886 0.003886 +P 1.42683 7.33353 4.42444 -0.003253 0.004266 -0.006124 +P 1.42683 4.42444 7.33353 -0.003253 -0.006124 0.004266 +P 7.33353 1.42683 4.42444 0.004266 -0.003253 -0.006124 +P 4.42444 1.42683 7.33353 -0.006124 -0.003253 0.004266 +P 7.33353 4.42444 1.42683 0.004266 -0.006124 -0.003253 +P 4.42444 7.33353 1.42683 -0.006124 0.004266 -0.003253 +P 10.25052 4.37619 4.37619 -0.004412 0.002048 0.002048 +P 4.37619 10.25052 4.37619 0.002048 -0.004412 0.002048 +P 4.37619 4.37619 10.25052 0.002048 0.002048 -0.004412 +P 1.47366 1.47366 4.40809 -0.003396 -0.003396 -0.000569 +P 1.47366 4.40809 1.47366 -0.003396 -0.000569 -0.003396 +P 4.40809 1.47366 1.47366 -0.000569 -0.003396 -0.003396 +P 4.39435 4.39435 4.39435 -0.007942 -0.007942 -0.007942 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz new file mode 100644 index 0000000000..cbbbc4a80c --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz @@ -0,0 +1,1188 @@ +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.87654462 stress="-7.80816 -0.05086 -0.05086 -0.05086 -7.80816 -0.05086 -0.05086 -0.05086 -7.80816" pbc="T T T" +In 8.84115 8.84115 8.84115 0.32346 0.32346 0.32346 +In 10.31178 7.32211 7.32211 0.309827 -0.289567 -0.289567 +In 7.32211 10.31178 7.32211 -0.289567 0.309827 -0.289567 +In 7.32211 7.32211 10.31178 -0.289567 -0.289567 0.309827 +In 1.40743 10.17928 7.34499 -0.001032 0.025033 -0.002687 +In 1.40743 7.34499 10.17928 -0.001032 -0.002687 0.025033 +In 10.17928 1.40743 7.34499 0.025033 -0.001032 -0.002687 +In 10.17928 7.34499 1.40743 0.025033 -0.002687 -0.001032 +In 7.34499 1.40743 10.17928 -0.002687 -0.001032 0.025033 +In 7.34499 10.17928 1.40743 -0.002687 0.025033 -0.001032 +In 10.24382 10.24382 4.39164 0.014624 0.014624 0.119551 +In 10.24382 4.39164 10.24382 0.014624 0.119551 0.014624 +In 4.39164 10.24382 10.24382 0.119551 0.014624 0.014624 +In 7.32203 7.32203 4.41989 -0.100604 -0.100604 -0.06676 +In 7.32203 4.41989 7.32203 -0.100604 -0.06676 -0.100604 +In 4.41989 7.32203 7.32203 -0.06676 -0.100604 -0.100604 +In 1.46287 1.46287 10.29351 9.0e-5 9.0e-5 -0.010278 +In 1.46287 10.29351 1.46287 9.0e-5 -0.010278 9.0e-5 +In 10.29351 1.46287 1.46287 -0.010278 9.0e-5 9.0e-5 +In 1.50323 7.31525 4.34891 -0.136067 -0.102406 0.130431 +In 1.50323 4.34891 7.31525 -0.136067 0.130431 -0.102406 +In 7.31525 1.50323 4.34891 -0.102406 -0.136067 0.130431 +In 4.34891 1.50323 7.31525 0.130431 -0.136067 -0.102406 +In 7.31525 4.34891 1.50323 -0.102406 0.130431 -0.136067 +In 4.34891 7.31525 1.50323 0.130431 -0.102406 -0.136067 +In 10.2349 4.38711 4.38711 0.137822 -0.044652 -0.044652 +In 4.38711 10.2349 4.38711 -0.044652 0.137822 -0.044652 +In 4.38711 4.38711 10.2349 -0.044652 -0.044652 0.137822 +In 1.45524 1.45524 4.39696 0.131079 0.131079 0.125084 +In 1.45524 4.39696 1.45524 0.131079 0.125084 0.131079 +In 4.39696 1.45524 1.45524 0.125084 0.131079 0.131079 +In 4.39328 4.39328 4.39328 -0.009971 -0.009971 -0.009971 +P 10.30211 10.30211 10.30211 0.018582 0.018582 0.018582 +P 11.60621 11.60621 8.9722 -0.03992 -0.03992 0.025552 +P 11.60621 8.9722 11.60621 -0.03992 0.025552 -0.03992 +P 8.9722 11.60621 11.60621 0.025552 -0.03992 -0.03992 +P 0.0348 8.7541 5.79074 -0.040137 -0.010381 0.01552 +P 0.0348 5.79074 8.7541 -0.040137 0.01552 -0.010381 +P 8.7541 0.0348 5.79074 -0.010381 -0.040137 0.01552 +P 8.7541 5.79074 0.0348 -0.010381 0.01552 -0.040137 +P 5.79074 0.0348 8.7541 0.01552 -0.040137 -0.010381 +P 5.79074 8.7541 0.0348 0.01552 -0.010381 -0.040137 +P 8.80947 5.85693 5.85693 -0.001878 -0.008776 -0.008776 +P 5.85693 8.80947 5.85693 -0.008776 -0.001878 -0.008776 +P 5.85693 5.85693 8.80947 -0.008776 -0.008776 -0.001878 +P 2.93849 8.78261 8.78261 -0.053479 -0.019501 -0.019501 +P 8.78261 2.93849 8.78261 -0.019501 -0.053479 -0.019501 +P 8.78261 8.78261 2.93849 -0.019501 -0.019501 -0.053479 +P 2.95329 0.00703 0.00703 -0.146597 -0.065171 -0.065171 +P 0.00703 2.95329 0.00703 -0.065171 -0.146597 -0.065171 +P 0.00703 0.00703 2.95329 -0.065171 -0.065171 -0.146597 +P 2.87645 11.6988 5.9049 0.120513 -0.04356 -0.15089 +P 11.6988 2.87645 5.9049 -0.04356 0.120513 -0.15089 +P 2.87645 5.9049 11.6988 0.120513 -0.15089 -0.04356 +P 11.6988 5.9049 2.87645 -0.04356 -0.15089 0.120513 +P 5.9049 2.87645 11.6988 -0.15089 0.120513 -0.04356 +P 5.9049 11.6988 2.87645 -0.15089 -0.04356 0.120513 +P 2.93184 5.84544 5.84544 0.00672 0.102456 0.102456 +P 5.84544 2.93184 5.84544 0.102456 0.00672 0.102456 +P 5.84544 5.84544 2.93184 0.102456 0.102456 0.00672 +P 2.902 2.902 8.78263 0.013233 0.013233 0.28668 +P 2.902 8.78263 2.902 0.013233 0.28668 0.013233 +P 8.78263 2.902 2.902 0.28668 0.013233 0.013233 +P 2.92994 2.92994 2.92994 -0.059573 -0.059573 -0.059573 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96354836 stress="-8.08461 0.17121 0.17121 0.17121 -8.08461 0.17121 0.17121 0.17121 -8.08461" pbc="T T T" +In 8.86707 8.86707 8.86707 -0.001978 -0.001978 -0.001978 +In 10.32289 7.29594 7.29594 -0.006946 0.001903 0.001903 +In 7.29594 10.32289 7.29594 0.001903 -0.006946 0.001903 +In 7.29594 7.29594 10.32289 0.001903 0.001903 -0.006946 +In 1.41753 10.19034 7.3419 -0.007282 -0.007195 0.003429 +In 1.41753 7.3419 10.19034 -0.007282 0.003429 -0.007195 +In 10.19034 1.41753 7.3419 -0.007195 -0.007282 0.003429 +In 10.19034 7.3419 1.41753 -0.007195 0.003429 -0.007282 +In 7.3419 1.41753 10.19034 0.003429 -0.007282 -0.007195 +In 7.3419 10.19034 1.41753 0.003429 -0.007195 -0.007282 +In 10.24474 10.24474 4.39891 0.002331 0.002331 0.01261 +In 10.24474 4.39891 10.24474 0.002331 0.01261 0.002331 +In 4.39891 10.24474 10.24474 0.01261 0.002331 0.002331 +In 7.31103 7.31103 4.40878 -0.004831 -0.004831 -0.00117 +In 7.31103 4.40878 7.31103 -0.004831 -0.00117 -0.004831 +In 4.40878 7.31103 7.31103 -0.00117 -0.004831 -0.004831 +In 1.46057 1.46057 10.29325 -0.005133 -0.005133 0.001541 +In 1.46057 10.29325 1.46057 -0.005133 0.001541 -0.005133 +In 10.29325 1.46057 1.46057 0.001541 -0.005133 -0.005133 +In 1.48907 7.31564 4.35983 0.000593 0.000458 0.008075 +In 1.48907 4.35983 7.31564 0.000593 0.008075 0.000458 +In 7.31564 1.48907 4.35983 0.000458 0.000593 0.008075 +In 4.35983 1.48907 7.31564 0.008075 0.000593 0.000458 +In 7.31564 4.35983 1.48907 0.000458 0.008075 0.000593 +In 4.35983 7.31564 1.48907 0.008075 0.000458 0.000593 +In 10.24372 4.37472 4.37472 -0.001807 0.004205 0.004205 +In 4.37472 10.24372 4.37472 0.004205 -0.001807 0.004205 +In 4.37472 4.37472 10.24372 0.004205 0.004205 -0.001807 +In 1.46711 1.46711 4.40577 0.003965 0.003965 -0.001063 +In 1.46711 4.40577 1.46711 0.003965 -0.001063 0.003965 +In 4.40577 1.46711 1.46711 -0.001063 0.003965 0.003965 +In 4.39388 4.39388 4.39388 -0.00144 -0.00144 -0.00144 +P 10.31322 10.31322 10.31322 -0.010154 -0.010154 -0.010154 +P 11.60851 11.60851 8.96993 -0.001009 -0.001009 0.013877 +P 11.60851 8.96993 11.60851 -0.001009 0.013877 -0.001009 +P 8.96993 11.60851 11.60851 0.013877 -0.001009 -0.001009 +P 0.03414 8.76034 5.79621 -0.013072 0.008551 0.012822 +P 0.03414 5.79621 8.76034 -0.013072 0.012822 0.008551 +P 8.76034 0.03414 5.79621 0.008551 -0.013072 0.012822 +P 8.76034 5.79621 0.03414 0.008551 0.012822 -0.013072 +P 5.79621 0.03414 8.76034 0.012822 -0.013072 0.008551 +P 5.79621 8.76034 0.03414 0.012822 0.008551 -0.013072 +P 8.80453 5.84207 5.84207 -0.000651 -0.002247 -0.002247 +P 5.84207 8.80453 5.84207 -0.002247 -0.000651 -0.002247 +P 5.84207 5.84207 8.80453 -0.002247 -0.002247 -0.000651 +P 2.9365 8.78007 8.78007 0.004663 0.003157 0.003157 +P 8.78007 2.9365 8.78007 0.003157 0.004663 0.003157 +P 8.78007 8.78007 2.9365 0.003157 0.003157 0.004663 +P 2.94624 0.00599 0.00599 0.009204 -0.000261 -0.000261 +P 0.00599 2.94624 0.00599 -0.000261 0.009204 -0.000261 +P 0.00599 0.00599 2.94624 -0.000261 -0.000261 0.009204 +P 2.89416 11.69846 5.88735 0.000886 -0.003077 -0.004576 +P 11.69846 2.89416 5.88735 -0.003077 0.000886 -0.004576 +P 2.89416 5.88735 11.69846 0.000886 -0.004576 -0.003077 +P 11.69846 5.88735 2.89416 -0.003077 -0.004576 0.000886 +P 5.88735 2.89416 11.69846 -0.004576 0.000886 -0.003077 +P 5.88735 11.69846 2.89416 -0.004576 -0.003077 0.000886 +P 2.92559 5.85037 5.85037 0.000461 0.00156 0.00156 +P 5.85037 2.92559 5.85037 0.00156 0.000461 0.00156 +P 5.85037 5.85037 2.92559 0.00156 0.00156 0.000461 +P 2.8993 2.8993 8.79808 -0.008313 -0.008313 -0.008602 +P 2.8993 8.79808 2.8993 -0.008313 -0.008602 -0.008313 +P 8.79808 2.8993 2.8993 -0.008602 -0.008313 -0.008313 +P 2.92854 2.92854 2.92854 0.001581 0.001581 0.001581 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96411391 stress="-8.07919 0.17498 0.17498 0.17498 -8.07919 0.17498 0.17498 0.17498 -8.07919" pbc="T T T" +In 8.86688 8.86688 8.86688 -0.001814 -0.001814 -0.001814 +In 10.32157 7.29582 7.29582 -0.009246 -0.00059 -0.00059 +In 7.29582 10.32157 7.29582 -0.00059 -0.009246 -0.00059 +In 7.29582 7.29582 10.32157 -0.00059 -0.00059 -0.009246 +In 1.41752 10.19016 7.34207 -0.002503 -0.000111 0.007132 +In 1.41752 7.34207 10.19016 -0.002503 0.007132 -0.000111 +In 10.19016 1.41752 7.34207 -0.000111 -0.002503 0.007132 +In 10.19016 7.34207 1.41752 -0.000111 0.007132 -0.002503 +In 7.34207 1.41752 10.19016 0.007132 -0.002503 -0.000111 +In 7.34207 10.19016 1.41752 0.007132 -0.000111 -0.002503 +In 10.24511 10.24511 4.40005 0.000116 0.000116 0.004639 +In 10.24511 4.40005 10.24511 0.000116 0.004639 0.000116 +In 4.40005 10.24511 10.24511 0.004639 0.000116 0.000116 +In 7.31026 7.31026 4.40793 0.000601 0.000601 0.004379 +In 7.31026 4.40793 7.31026 0.000601 0.004379 0.000601 +In 4.40793 7.31026 7.31026 0.004379 0.000601 0.000601 +In 1.46009 1.46009 10.29416 -0.001336 -0.001336 -0.000523 +In 1.46009 10.29416 1.46009 -0.001336 -0.000523 -0.001336 +In 10.29416 1.46009 1.46009 -0.000523 -0.001336 -0.001336 +In 1.48852 7.31619 4.36121 -0.00427 0.001364 0.002856 +In 1.48852 4.36121 7.31619 -0.00427 0.002856 0.001364 +In 7.31619 1.48852 4.36121 0.001364 -0.00427 0.002856 +In 4.36121 1.48852 7.31619 0.002856 -0.00427 0.001364 +In 7.31619 4.36121 1.48852 0.001364 0.002856 -0.00427 +In 4.36121 7.31619 1.48852 0.002856 0.001364 -0.00427 +In 10.24332 4.37437 4.37437 -0.004492 -0.001999 -0.001999 +In 4.37437 10.24332 4.37437 -0.001999 -0.004492 -0.001999 +In 4.37437 4.37437 10.24332 -0.001999 -0.001999 -0.004492 +In 1.46751 1.46751 4.40558 0.004685 0.004685 0.002655 +In 1.46751 4.40558 1.46751 0.004685 0.002655 0.004685 +In 4.40558 1.46751 1.46751 0.002655 0.004685 0.004685 +In 4.394 4.394 4.394 -0.001702 -0.001702 -0.001702 +P 10.31264 10.31264 10.31264 -0.004532 -0.004532 -0.004532 +P 11.60859 11.60859 8.97101 -0.004231 -0.004231 0.006338 +P 11.60859 8.97101 11.60859 -0.004231 0.006338 -0.004231 +P 8.97101 11.60859 11.60859 0.006338 -0.004231 -0.004231 +P 0.03286 8.76108 5.79784 -0.003889 -4.8e-5 0.005381 +P 0.03286 5.79784 8.76108 -0.003889 0.005381 -4.8e-5 +P 8.76108 0.03286 5.79784 -4.8e-5 -0.003889 0.005381 +P 8.76108 5.79784 0.03286 -4.8e-5 0.005381 -0.003889 +P 5.79784 0.03286 8.76108 0.005381 -0.003889 -4.8e-5 +P 5.79784 8.76108 0.03286 0.005381 -4.8e-5 -0.003889 +P 8.80406 5.84146 5.84146 -0.002622 -0.000345 -0.000345 +P 5.84146 8.80406 5.84146 -0.000345 -0.002622 -0.000345 +P 5.84146 5.84146 8.80406 -0.000345 -0.000345 -0.002622 +P 2.93722 8.78026 8.78026 0.003435 0.003198 0.003198 +P 8.78026 2.93722 8.78026 0.003198 0.003435 0.003198 +P 8.78026 8.78026 2.93722 0.003198 0.003198 0.003435 +P 2.94702 0.00621 0.00621 0.006976 -0.000833 -0.000833 +P 0.00621 2.94702 0.00621 -0.000833 0.006976 -0.000833 +P 0.00621 0.00621 2.94702 -0.000833 -0.000833 0.006976 +P 2.89454 11.69871 5.88685 0.000256 -0.006332 0.001384 +P 11.69871 2.89454 5.88685 -0.006332 0.000256 0.001384 +P 2.89454 5.88685 11.69871 0.000256 0.001384 -0.006332 +P 11.69871 5.88685 2.89454 -0.006332 0.001384 0.000256 +P 5.88685 2.89454 11.69871 0.001384 0.000256 -0.006332 +P 5.88685 11.69871 2.89454 0.001384 -0.006332 0.000256 +P 2.92534 5.85027 5.85027 -0.000972 0.000271 0.000271 +P 5.85027 2.92534 5.85027 0.000271 -0.000972 0.000271 +P 5.85027 5.85027 2.92534 0.000271 0.000271 -0.000972 +P 2.89801 2.89801 8.7969 -0.001649 -0.001649 -0.000539 +P 2.89801 8.7969 2.89801 -0.001649 -0.000539 -0.001649 +P 8.7969 2.89801 2.89801 -0.000539 -0.001649 -0.001649 +P 2.92896 2.92896 2.92896 -0.000196 -0.000196 -0.000196 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96425788 stress="-8.07188 0.17744 0.17744 0.17744 -8.07188 0.17744 0.17744 0.17744 -8.07188" pbc="T T T" +In 8.86677 8.86677 8.86677 -0.001689 -0.001689 -0.001689 +In 10.32079 7.29575 7.29575 -0.010461 -0.002145 -0.002145 +In 7.29575 10.32079 7.29575 -0.002145 -0.010461 -0.002145 +In 7.29575 7.29575 10.32079 -0.002145 -0.002145 -0.010461 +In 1.41751 10.19006 7.34218 0.000571 0.004283 0.009231 +In 1.41751 7.34218 10.19006 0.000571 0.009231 0.004283 +In 10.19006 1.41751 7.34218 0.004283 0.000571 0.009231 +In 10.19006 7.34218 1.41751 0.004283 0.009231 0.000571 +In 7.34218 1.41751 10.19006 0.009231 0.000571 0.004283 +In 7.34218 10.19006 1.41751 0.009231 0.004283 0.000571 +In 10.24532 10.24532 4.40073 -0.001177 -0.001177 -0.000379 +In 10.24532 4.40073 10.24532 -0.001177 -0.000379 -0.001177 +In 4.40073 10.24532 10.24532 -0.000379 -0.001177 -0.001177 +In 7.30979 7.30979 4.40743 0.003914 0.003914 0.007643 +In 7.30979 4.40743 7.30979 0.003914 0.007643 0.003914 +In 4.40743 7.30979 7.30979 0.007643 0.003914 0.003914 +In 1.45981 1.45981 10.2947 0.001077 0.001077 -0.001676 +In 1.45981 10.2947 1.45981 0.001077 -0.001676 0.001077 +In 10.2947 1.45981 1.45981 -0.001676 0.001077 0.001077 +In 1.48819 7.31652 4.36203 -0.007159 0.001913 -0.000468 +In 1.48819 4.36203 7.31652 -0.007159 -0.000468 0.001913 +In 7.31652 1.48819 4.36203 0.001913 -0.007159 -0.000468 +In 4.36203 1.48819 7.31652 -0.000468 -0.007159 0.001913 +In 7.31652 4.36203 1.48819 0.001913 -0.000468 -0.007159 +In 4.36203 7.31652 1.48819 -0.000468 0.001913 -0.007159 +In 10.24308 4.37415 4.37415 -0.006082 -0.005855 -0.005855 +In 4.37415 10.24308 4.37415 -0.005855 -0.006082 -0.005855 +In 4.37415 4.37415 10.24308 -0.005855 -0.005855 -0.006082 +In 1.46774 1.46774 4.40546 0.005025 0.005025 0.004819 +In 1.46774 4.40546 1.46774 0.005025 0.004819 0.005025 +In 4.40546 1.46774 1.46774 0.004819 0.005025 0.005025 +In 4.39407 4.39407 4.39407 -0.001774 -0.001774 -0.001774 +P 10.3123 10.3123 10.3123 -0.001133 -0.001133 -0.001133 +P 11.60865 11.60865 8.97165 -0.006187 -0.006187 0.001881 +P 11.60865 8.97165 11.60865 -0.006187 0.001881 -0.006187 +P 8.97165 11.60865 11.60865 0.001881 -0.006187 -0.006187 +P 0.0321 8.76152 5.7988 0.001558 -0.005115 0.000989 +P 0.0321 5.7988 8.76152 0.001558 0.000989 -0.005115 +P 8.76152 0.0321 5.7988 -0.005115 0.001558 0.000989 +P 8.76152 5.7988 0.0321 -0.005115 0.000989 0.001558 +P 5.7988 0.0321 8.76152 0.000989 0.001558 -0.005115 +P 5.7988 8.76152 0.0321 0.000989 -0.005115 0.001558 +P 8.80379 5.84109 5.84109 -0.003799 0.000759 0.000759 +P 5.84109 8.80379 5.84109 0.000759 -0.003799 0.000759 +P 5.84109 5.84109 8.80379 0.000759 0.000759 -0.003799 +P 2.93765 8.78037 8.78037 0.002626 0.003186 0.003186 +P 8.78037 2.93765 8.78037 0.003186 0.002626 0.003186 +P 8.78037 8.78037 2.93765 0.003186 0.003186 0.002626 +P 2.94748 0.00634 0.00634 0.005598 -0.00116 -0.00116 +P 0.00634 2.94748 0.00634 -0.00116 0.005598 -0.00116 +P 0.00634 0.00634 2.94748 -0.00116 -0.00116 0.005598 +P 2.89477 11.69887 5.88655 -8.9e-5 -0.008266 0.004884 +P 11.69887 2.89477 5.88655 -0.008266 -8.9e-5 0.004884 +P 2.89477 5.88655 11.69887 -8.9e-5 0.004884 -0.008266 +P 11.69887 5.88655 2.89477 -0.008266 0.004884 -8.9e-5 +P 5.88655 2.89477 11.69887 0.004884 -8.9e-5 -0.008266 +P 5.88655 11.69887 2.89477 0.004884 -0.008266 -8.9e-5 +P 2.92518 5.85021 5.85021 -0.001831 -0.000462 -0.000462 +P 5.85021 2.92518 5.85021 -0.000462 -0.001831 -0.000462 +P 5.85021 5.85021 2.92518 -0.000462 -0.000462 -0.001831 +P 2.89725 2.89725 8.7962 0.002329 0.002329 0.00422 +P 2.89725 8.7962 2.89725 0.002329 0.00422 0.002329 +P 8.7962 2.89725 2.89725 0.00422 0.002329 0.002329 +P 2.92922 2.92922 2.92922 -0.001239 -0.001239 -0.001239 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96456163 stress="-8.07808 0.16419 0.16419 0.16419 -8.07808 0.16419 0.16419 0.16419 -8.07808" pbc="T T T" +In 8.86648 8.86648 8.86648 0.000791 0.000791 0.000791 +In 10.3189 7.29545 7.29545 -0.002487 -0.003973 -0.003973 +In 7.29545 10.3189 7.29545 -0.003973 -0.002487 -0.003973 +In 7.29545 7.29545 10.3189 -0.003973 -0.003973 -0.002487 +In 1.41756 10.19041 7.34326 -0.001057 0.000545 0.004863 +In 1.41756 7.34326 10.19041 -0.001057 0.004863 0.000545 +In 10.19041 1.41756 7.34326 0.000545 -0.001057 0.004863 +In 10.19041 7.34326 1.41756 0.000545 0.004863 -0.001057 +In 7.34326 1.41756 10.19041 0.004863 -0.001057 0.000545 +In 7.34326 10.19041 1.41756 0.004863 0.000545 -0.001057 +In 10.24542 10.24542 4.40137 -0.000355 -0.000355 0.001942 +In 10.24542 4.40137 10.24542 -0.000355 0.001942 -0.000355 +In 4.40137 10.24542 10.24542 0.001942 -0.000355 -0.000355 +In 7.30975 7.30975 4.40774 0.002492 0.002492 0.000987 +In 7.30975 4.40774 7.30975 0.002492 0.000987 0.002492 +In 4.40774 7.30975 7.30975 0.000987 0.002492 0.002492 +In 1.45964 1.45964 10.29506 0.00145 0.00145 0.001838 +In 1.45964 10.29506 1.45964 0.00145 0.001838 0.00145 +In 10.29506 1.45964 1.45964 0.001838 0.00145 0.00145 +In 1.4871 7.31705 4.36279 -0.002727 -0.000532 -0.004175 +In 1.4871 4.36279 7.31705 -0.002727 -0.004175 -0.000532 +In 7.31705 1.4871 4.36279 -0.000532 -0.002727 -0.004175 +In 4.36279 1.4871 7.31705 -0.004175 -0.002727 -0.000532 +In 7.31705 4.36279 1.4871 -0.000532 -0.004175 -0.002727 +In 4.36279 7.31705 1.4871 -0.004175 -0.000532 -0.002727 +In 10.2422 4.37332 4.37332 -0.004305 -0.002019 -0.002019 +In 4.37332 10.2422 4.37332 -0.002019 -0.004305 -0.002019 +In 4.37332 4.37332 10.2422 -0.002019 -0.002019 -0.004305 +In 1.46851 1.46851 4.40585 -0.000191 -0.000191 0.008968 +In 1.46851 4.40585 1.46851 -0.000191 0.008968 -0.000191 +In 4.40585 1.46851 1.46851 0.008968 -0.000191 -0.000191 +In 4.39396 4.39396 4.39396 0.000748 0.000748 0.000748 +P 10.31184 10.31184 10.31184 -0.001854 -0.001854 -0.001854 +P 11.60805 11.60805 8.97249 -0.00131 -0.00131 -0.000969 +P 11.60805 8.97249 11.60805 -0.00131 -0.000969 -0.00131 +P 8.97249 11.60805 11.60805 -0.000969 -0.00131 -0.00131 +P 0.03151 8.76141 5.79987 0.002909 -0.00133 0.003311 +P 0.03151 5.79987 8.76141 0.002909 0.003311 -0.00133 +P 8.76141 0.03151 5.79987 -0.00133 0.002909 0.003311 +P 8.76141 5.79987 0.03151 -0.00133 0.003311 0.002909 +P 5.79987 0.03151 8.76141 0.003311 0.002909 -0.00133 +P 5.79987 8.76141 0.03151 0.003311 -0.00133 0.002909 +P 8.80311 5.84081 5.84081 0.000189 -0.002533 -0.002533 +P 5.84081 8.80311 5.84081 -0.002533 0.000189 -0.002533 +P 5.84081 5.84081 8.80311 -0.002533 -0.002533 0.000189 +P 2.93836 8.78082 8.78082 0.000979 0.000448 0.000448 +P 8.78082 2.93836 8.78082 0.000448 0.000979 0.000448 +P 8.78082 8.78082 2.93836 0.000448 0.000448 0.000979 +P 2.94853 0.00635 0.00635 0.000165 0.002221 0.002221 +P 0.00635 2.94853 0.00635 0.002221 0.000165 0.002221 +P 0.00635 0.00635 2.94853 0.002221 0.002221 0.000165 +P 2.89499 11.69815 5.88678 -0.000793 -0.004364 0.003872 +P 11.69815 2.89499 5.88678 -0.004364 -0.000793 0.003872 +P 2.89499 5.88678 11.69815 -0.000793 0.003872 -0.004364 +P 11.69815 5.88678 2.89499 -0.004364 0.003872 -0.000793 +P 5.88678 2.89499 11.69815 0.003872 -0.000793 -0.004364 +P 5.88678 11.69815 2.89499 0.003872 -0.004364 -0.000793 +P 2.92484 5.8501 5.8501 -0.001573 0.001158 0.001158 +P 5.8501 2.92484 5.8501 0.001158 -0.001573 0.001158 +P 5.8501 5.8501 2.92484 0.001158 0.001158 -0.001573 +P 2.89673 2.89673 8.79595 0.000603 0.000603 -0.001812 +P 2.89673 8.79595 2.89673 0.000603 -0.001812 0.000603 +P 8.79595 2.89673 2.89673 -0.001812 0.000603 0.000603 +P 2.92934 2.92934 2.92934 -0.00064 -0.00064 -0.00064 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96463589 stress="-8.08193 0.1568 0.1568 0.1568 -8.08193 0.1568 0.1568 0.1568 -8.08193" pbc="T T T" +In 8.86632 8.86632 8.86632 0.002029 0.002029 0.002029 +In 10.31782 7.29528 7.29528 0.001592 -0.005072 -0.005072 +In 7.29528 10.31782 7.29528 -0.005072 0.001592 -0.005072 +In 7.29528 7.29528 10.31782 -0.005072 -0.005072 0.001592 +In 1.41759 10.19061 7.34387 -0.001989 -0.001451 0.002821 +In 1.41759 7.34387 10.19061 -0.001989 0.002821 -0.001451 +In 10.19061 1.41759 7.34387 -0.001451 -0.001989 0.002821 +In 10.19061 7.34387 1.41759 -0.001451 0.002821 -0.001989 +In 7.34387 1.41759 10.19061 0.002821 -0.001989 -0.001451 +In 7.34387 10.19061 1.41759 0.002821 -0.001451 -0.001989 +In 10.24547 10.24547 4.40174 0.000158 0.000158 0.003629 +In 10.24547 4.40174 10.24547 0.000158 0.003629 0.000158 +In 4.40174 10.24547 10.24547 0.003629 0.000158 0.000158 +In 7.30972 7.30972 4.40791 0.001625 0.001625 -0.002624 +In 7.30972 4.40791 7.30972 0.001625 -0.002624 0.001625 +In 4.40791 7.30972 7.30972 -0.002624 0.001625 0.001625 +In 1.45955 1.45955 10.29527 0.001532 0.001532 0.004012 +In 1.45955 10.29527 1.45955 0.001532 0.004012 0.001532 +In 10.29527 1.45955 1.45955 0.004012 0.001532 0.001532 +In 1.48648 7.31735 4.36323 -0.000602 -0.001756 -0.005991 +In 1.48648 4.36323 7.31735 -0.000602 -0.005991 -0.001756 +In 7.31735 1.48648 4.36323 -0.001756 -0.000602 -0.005991 +In 4.36323 1.48648 7.31735 -0.005991 -0.000602 -0.001756 +In 7.31735 4.36323 1.48648 -0.001756 -0.005991 -0.000602 +In 4.36323 7.31735 1.48648 -0.005991 -0.001756 -0.000602 +In 10.2417 4.37284 4.37284 -0.003608 -9.6e-5 -9.6e-5 +In 4.37284 10.2417 4.37284 -9.6e-5 -0.003608 -9.6e-5 +In 4.37284 4.37284 10.2417 -9.6e-5 -9.6e-5 -0.003608 +In 1.46894 1.46894 4.40608 -0.002979 -0.002979 0.011436 +In 1.46894 4.40608 1.46894 -0.002979 0.011436 -0.002979 +In 4.40608 1.46894 1.46894 0.011436 -0.002979 -0.002979 +In 4.39389 4.39389 4.39389 0.002057 0.002057 0.002057 +P 10.31157 10.31157 10.31157 -0.002295 -0.002295 -0.002295 +P 11.6077 11.6077 8.97297 0.001469 0.001469 -0.002636 +P 11.6077 8.97297 11.6077 0.001469 -0.002636 0.001469 +P 8.97297 11.6077 11.6077 -0.002636 0.001469 0.001469 +P 0.03118 8.76135 5.80048 0.003652 0.000803 0.004629 +P 0.03118 5.80048 8.76135 0.003652 0.004629 0.000803 +P 8.76135 0.03118 5.80048 0.000803 0.003652 0.004629 +P 8.76135 5.80048 0.03118 0.000803 0.004629 0.003652 +P 5.80048 0.03118 8.76135 0.004629 0.003652 0.000803 +P 5.80048 8.76135 0.03118 0.004629 0.000803 0.003652 +P 8.80273 5.84065 5.84065 0.002433 -0.004417 -0.004417 +P 5.84065 8.80273 5.84065 -0.004417 0.002433 -0.004417 +P 5.84065 5.84065 8.80273 -0.004417 -0.004417 0.002433 +P 2.93876 8.78108 8.78108 5.1e-5 -0.001109 -0.001109 +P 8.78108 2.93876 8.78108 -0.001109 5.1e-5 -0.001109 +P 8.78108 8.78108 2.93876 -0.001109 -0.001109 5.1e-5 +P 2.94913 0.00636 0.00636 -0.002914 0.00413 0.00413 +P 0.00636 2.94913 0.00636 0.00413 -0.002914 0.00413 +P 0.00636 0.00636 2.94913 0.00413 0.00413 -0.002914 +P 2.89511 11.69773 5.8869 -0.001205 -0.002152 0.003301 +P 11.69773 2.89511 5.8869 -0.002152 -0.001205 0.003301 +P 2.89511 5.8869 11.69773 -0.001205 0.003301 -0.002152 +P 11.69773 5.8869 2.89511 -0.002152 0.003301 -0.001205 +P 5.8869 2.89511 11.69773 0.003301 -0.001205 -0.002152 +P 5.8869 11.69773 2.89511 0.003301 -0.002152 -0.001205 +P 2.92464 5.85004 5.85004 -0.001462 0.002049 0.002049 +P 5.85004 2.92464 5.85004 0.002049 -0.001462 0.002049 +P 5.85004 5.85004 2.92464 0.002049 0.002049 -0.001462 +P 2.89644 2.89644 8.7958 -0.00042 -0.00042 -0.005264 +P 2.89644 8.7958 2.89644 -0.00042 -0.005264 -0.00042 +P 8.7958 2.89644 2.89644 -0.005264 -0.00042 -0.00042 +P 2.9294 2.9294 2.9294 -0.000297 -0.000297 -0.000297 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472868 stress="-8.08598 0.1802 0.1802 0.1802 -8.08598 0.1802 0.1802 0.1802 -8.08598" pbc="T T T" +In 8.8664 8.8664 8.8664 -0.003806 -0.003806 -0.003806 +In 10.31699 7.29452 7.29452 0.002141 -0.001156 -0.001156 +In 7.29452 10.31699 7.29452 -0.001156 0.002141 -0.001156 +In 7.29452 7.29452 10.31699 -0.001156 -0.001156 0.002141 +In 1.41739 10.19063 7.34479 -0.00047 -0.001545 0.001378 +In 1.41739 7.34479 10.19063 -0.00047 0.001378 -0.001545 +In 10.19063 1.41739 7.34479 -0.001545 -0.00047 0.001378 +In 10.19063 7.34479 1.41739 -0.001545 0.001378 -0.00047 +In 7.34479 1.41739 10.19063 0.001378 -0.00047 -0.001545 +In 7.34479 10.19063 1.41739 0.001378 -0.001545 -0.00047 +In 10.24554 10.24554 4.40251 0.002526 0.002526 0.001868 +In 10.24554 4.40251 10.24554 0.002526 0.001868 0.002526 +In 4.40251 10.24554 10.24554 0.001868 0.002526 0.002526 +In 7.30989 7.30989 4.40777 -0.000974 -0.000974 -0.003861 +In 7.30989 4.40777 7.30989 -0.000974 -0.003861 -0.000974 +In 4.40777 7.30989 7.30989 -0.003861 -0.000974 -0.000974 +In 1.45964 1.45964 10.29594 0.001635 0.001635 0.0005 +In 1.45964 10.29594 1.45964 0.001635 0.0005 0.001635 +In 10.29594 1.45964 1.45964 0.0005 0.001635 0.001635 +In 1.48582 7.31743 4.36294 0.000626 -0.002123 0.000196 +In 1.48582 4.36294 7.31743 0.000626 0.000196 -0.002123 +In 7.31743 1.48582 4.36294 -0.002123 0.000626 0.000196 +In 4.36294 1.48582 7.31743 0.000196 0.000626 -0.002123 +In 7.31743 4.36294 1.48582 -0.002123 0.000196 0.000626 +In 4.36294 7.31743 1.48582 0.000196 -0.002123 0.000626 +In 10.2408 4.37238 4.37238 0.002516 -0.001717 -0.001717 +In 4.37238 10.2408 4.37238 -0.001717 0.002516 -0.001717 +In 4.37238 4.37238 10.2408 -0.001717 -0.001717 0.002516 +In 1.46901 1.46901 4.40764 -0.000619 -0.000619 0.003512 +In 1.46901 4.40764 1.46901 -0.000619 0.003512 -0.000619 +In 4.40764 1.46901 1.46901 0.003512 -0.000619 -0.000619 +In 4.39407 4.39407 4.39407 0.001495 0.001495 0.001495 +P 10.31105 10.31105 10.31105 0.001725 0.001725 0.001725 +P 11.60755 11.60755 8.97312 0.003034 0.003034 0.001212 +P 11.60755 8.97312 11.60755 0.003034 0.001212 0.003034 +P 8.97312 11.60755 11.60755 0.001212 0.003034 0.003034 +P 0.03129 8.76139 5.80161 0.002764 -9.5e-5 -0.001861 +P 0.03129 5.80161 8.76139 0.002764 -0.001861 -9.5e-5 +P 8.76139 0.03129 5.80161 -9.5e-5 0.002764 -0.001861 +P 8.76139 5.80161 0.03129 -9.5e-5 -0.001861 0.002764 +P 5.80161 0.03129 8.76139 -0.001861 0.002764 -9.5e-5 +P 5.80161 8.76139 0.03129 -0.001861 -9.5e-5 0.002764 +P 8.80265 5.83997 5.83997 -0.001767 -0.001333 -0.001333 +P 5.83997 8.80265 5.83997 -0.001333 -0.001767 -0.001333 +P 5.83997 5.83997 8.80265 -0.001333 -0.001333 -0.001767 +P 2.93915 8.78119 8.78119 0.000489 0.001538 0.001538 +P 8.78119 2.93915 8.78119 0.001538 0.000489 0.001538 +P 8.78119 8.78119 2.93915 0.001538 0.001538 0.000489 +P 2.94935 0.00685 0.00685 0.002867 0.000747 0.000747 +P 0.00685 2.94935 0.00685 0.000747 0.002867 0.000747 +P 0.00685 0.00685 2.94935 0.000747 0.000747 0.002867 +P 2.89509 11.69709 5.88741 -0.000532 -0.004221 0.000754 +P 11.69709 2.89509 5.88741 -0.004221 -0.000532 0.000754 +P 2.89509 5.88741 11.69709 -0.000532 0.000754 -0.004221 +P 11.69709 5.88741 2.89509 -0.004221 0.000754 -0.000532 +P 5.88741 2.89509 11.69709 0.000754 -0.000532 -0.004221 +P 5.88741 11.69709 2.89509 0.000754 -0.004221 -0.000532 +P 2.92428 5.85022 5.85022 -0.001848 0.000819 0.000819 +P 5.85022 2.92428 5.85022 0.000819 -0.001848 0.000819 +P 5.85022 5.85022 2.92428 0.000819 0.000819 -0.001848 +P 2.89611 2.89611 8.79504 -0.002458 -0.002458 -0.000396 +P 2.89611 8.79504 2.89611 -0.002458 -0.000396 -0.002458 +P 8.79504 2.89611 2.89611 -0.000396 -0.002458 -0.002458 +P 2.92943 2.92943 2.92943 -0.000476 -0.000476 -0.000476 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472371 stress="-8.08674 0.18572 0.18572 0.18572 -8.08674 0.18572 0.18572 0.18572 -8.08674" pbc="T T T" +In 8.86643 8.86643 8.86643 -0.00537 -0.00537 -0.00537 +In 10.31676 7.29432 7.29432 0.001883 -0.000407 -0.000407 +In 7.29432 10.31676 7.29432 -0.000407 0.001883 -0.000407 +In 7.29432 7.29432 10.31676 -0.000407 -0.000407 0.001883 +In 1.41733 10.19063 7.34504 -0.000154 -0.001535 0.001441 +In 1.41733 7.34504 10.19063 -0.000154 0.001441 -0.001535 +In 10.19063 1.41733 7.34504 -0.001535 -0.000154 0.001441 +In 10.19063 7.34504 1.41733 -0.001535 0.001441 -0.000154 +In 7.34504 1.41733 10.19063 0.001441 -0.000154 -0.001535 +In 7.34504 10.19063 1.41733 0.001441 -0.001535 -0.000154 +In 10.24556 10.24556 4.40272 0.003209 0.003209 0.001909 +In 10.24556 4.40272 10.24556 0.003209 0.001909 0.003209 +In 4.40272 10.24556 10.24556 0.001909 0.003209 0.003209 +In 7.30994 7.30994 4.40773 -0.001555 -0.001555 -0.004239 +In 7.30994 4.40773 7.30994 -0.001555 -0.004239 -0.001555 +In 4.40773 7.30994 7.30994 -0.004239 -0.001555 -0.001555 +In 1.45966 1.45966 10.29612 0.001709 0.001709 -3.0e-6 +In 1.45966 10.29612 1.45966 0.001709 -3.0e-6 0.001709 +In 10.29612 1.45966 1.45966 -3.0e-6 0.001709 0.001709 +In 1.48564 7.31745 4.36286 0.00052 -0.002137 0.001738 +In 1.48564 4.36286 7.31745 0.00052 0.001738 -0.002137 +In 7.31745 1.48564 4.36286 -0.002137 0.00052 0.001738 +In 4.36286 1.48564 7.31745 0.001738 0.00052 -0.002137 +In 7.31745 4.36286 1.48564 -0.002137 0.001738 0.00052 +In 4.36286 7.31745 1.48564 0.001738 -0.002137 0.00052 +In 10.24055 4.37226 4.37226 0.003641 -0.002452 -0.002452 +In 4.37226 10.24055 4.37226 -0.002452 0.003641 -0.002452 +In 4.37226 4.37226 10.24055 -0.002452 -0.002452 0.003641 +In 1.46902 1.46902 4.40807 8.0e-5 8.0e-5 0.002096 +In 1.46902 4.40807 1.46902 8.0e-5 0.002096 8.0e-5 +In 4.40807 1.46902 1.46902 0.002096 8.0e-5 8.0e-5 +In 4.39412 4.39412 4.39412 0.001335 0.001335 0.001335 +P 10.31091 10.31091 10.31091 0.002789 0.002789 0.002789 +P 11.60751 11.60751 8.97315 0.003447 0.003447 0.002243 +P 11.60751 8.97315 11.60751 0.003447 0.002243 0.003447 +P 8.97315 11.60751 11.60751 0.002243 0.003447 0.003447 +P 0.03132 8.7614 5.80192 0.002514 -0.000335 -0.003603 +P 0.03132 5.80192 8.7614 0.002514 -0.003603 -0.000335 +P 8.7614 0.03132 5.80192 -0.000335 0.002514 -0.003603 +P 8.7614 5.80192 0.03132 -0.000335 -0.003603 0.002514 +P 5.80192 0.03132 8.7614 -0.003603 0.002514 -0.000335 +P 5.80192 8.7614 0.03132 -0.003603 -0.000335 0.002514 +P 8.80263 5.83979 5.83979 -0.002879 -0.000503 -0.000503 +P 5.83979 8.80263 5.83979 -0.000503 -0.002879 -0.000503 +P 5.83979 5.83979 8.80263 -0.000503 -0.000503 -0.002879 +P 2.93925 8.78122 8.78122 0.000608 0.002253 0.002253 +P 8.78122 2.93925 8.78122 0.002253 0.000608 0.002253 +P 8.78122 8.78122 2.93925 0.002253 0.002253 0.000608 +P 2.94941 0.00698 0.00698 0.00443 -0.000141 -0.000141 +P 0.00698 2.94941 0.00698 -0.000141 0.00443 -0.000141 +P 0.00698 0.00698 2.94941 -0.000141 -0.000141 0.00443 +P 2.89508 11.69691 5.88755 -0.000368 -0.004759 9.6e-5 +P 11.69691 2.89508 5.88755 -0.004759 -0.000368 9.6e-5 +P 2.89508 5.88755 11.69691 -0.000368 9.6e-5 -0.004759 +P 11.69691 5.88755 2.89508 -0.004759 9.6e-5 -0.000368 +P 5.88755 2.89508 11.69691 9.6e-5 -0.000368 -0.004759 +P 5.88755 11.69691 2.89508 9.6e-5 -0.004759 -0.000368 +P 2.92419 5.85027 5.85027 -0.001948 0.000488 0.000488 +P 5.85027 2.92419 5.85027 0.000488 -0.001948 0.000488 +P 5.85027 5.85027 2.92419 0.000488 0.000488 -0.001948 +P 2.89602 2.89602 8.79484 -0.003008 -0.003008 0.000917 +P 2.89602 8.79484 2.89602 -0.003008 0.000917 -0.003008 +P 8.79484 2.89602 2.89602 0.000917 -0.003008 -0.003008 +P 2.92944 2.92944 2.92944 -0.00049 -0.00049 -0.00049 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96479369 stress="-8.09179 0.17468 0.17468 0.17468 -8.09179 0.17468 0.17468 0.17468 -8.09179" pbc="T T T" +In 8.8658 8.8658 8.8658 -0.001669 -0.001669 -0.001669 +In 10.31656 7.29387 7.29387 0.002892 -0.000231 -0.000231 +In 7.29387 10.31656 7.29387 -0.000231 0.002892 -0.000231 +In 7.29387 7.29387 10.31656 -0.000231 -0.000231 0.002892 +In 1.41721 10.19045 7.3457 -0.000235 -0.001633 0.000809 +In 1.41721 7.3457 10.19045 -0.000235 0.000809 -0.001633 +In 10.19045 1.41721 7.3457 -0.001633 -0.000235 0.000809 +In 10.19045 7.3457 1.41721 -0.001633 0.000809 -0.000235 +In 7.3457 1.41721 10.19045 0.000809 -0.000235 -0.001633 +In 7.3457 10.19045 1.41721 0.000809 -0.001633 -0.000235 +In 10.24599 10.24599 4.40336 0.001376 0.001376 0.000601 +In 10.24599 4.40336 10.24599 0.001376 0.000601 0.001376 +In 4.40336 10.24599 10.24599 0.000601 0.001376 0.001376 +In 7.30983 7.30983 4.40713 -0.00013 -0.00013 -0.001567 +In 7.30983 4.40713 7.30983 -0.00013 -0.001567 -0.00013 +In 4.40713 7.30983 7.30983 -0.001567 -0.00013 -0.00013 +In 1.45992 1.45992 10.29647 0.00065 0.00065 0.002937 +In 1.45992 10.29647 1.45992 0.00065 0.002937 0.00065 +In 10.29647 1.45992 1.45992 0.002937 0.00065 0.00065 +In 1.48536 7.31722 4.36292 0.000325 -0.001467 -0.001106 +In 1.48536 4.36292 7.31722 0.000325 -0.001106 -0.001467 +In 7.31722 1.48536 4.36292 -0.001467 0.000325 -0.001106 +In 4.36292 1.48536 7.31722 -0.001106 0.000325 -0.001467 +In 7.31722 4.36292 1.48536 -0.001467 -0.001106 0.000325 +In 4.36292 7.31722 1.48536 -0.001106 -0.001467 0.000325 +In 10.24053 4.37171 4.37171 -0.000557 -0.001286 -0.001286 +In 4.37171 10.24053 4.37171 -0.001286 -0.000557 -0.001286 +In 4.37171 4.37171 10.24053 -0.001286 -0.001286 -0.000557 +In 1.46907 1.46907 4.40915 0.001776 0.001776 -0.000819 +In 1.46907 4.40915 1.46907 0.001776 -0.000819 0.001776 +In 4.40915 1.46907 1.46907 -0.000819 0.001776 0.001776 +In 4.39438 4.39438 4.39438 -0.000626 -0.000626 -0.000626 +P 10.31099 10.31099 10.31099 -0.000167 -0.000167 -0.000167 +P 11.60786 11.60786 8.97351 0.001245 0.001245 0.002862 +P 11.60786 8.97351 11.60786 0.001245 0.002862 0.001245 +P 8.97351 11.60786 11.60786 0.002862 0.001245 0.001245 +P 0.03169 8.76138 5.80206 -0.000232 -0.000336 -0.001613 +P 0.03169 5.80206 8.76138 -0.000232 -0.001613 -0.000336 +P 8.76138 0.03169 5.80206 -0.000336 -0.000232 -0.001613 +P 8.76138 5.80206 0.03169 -0.000336 -0.001613 -0.000232 +P 5.80206 0.03169 8.76138 -0.001613 -0.000232 -0.000336 +P 5.80206 8.76138 0.03169 -0.001613 -0.000336 -0.000232 +P 8.80223 5.83937 5.83937 -0.001451 -0.001431 -0.001431 +P 5.83937 8.80223 5.83937 -0.001431 -0.001451 -0.001431 +P 5.83937 5.83937 8.80223 -0.001431 -0.001431 -0.001451 +P 2.93953 8.78156 8.78156 0.002449 0.00287 0.00287 +P 8.78156 2.93953 8.78156 0.00287 0.002449 0.00287 +P 8.78156 8.78156 2.93953 0.00287 0.00287 0.002449 +P 2.95008 0.00723 0.00723 0.00092 0.000425 0.000425 +P 0.00723 2.95008 0.00723 0.000425 0.00092 0.000425 +P 0.00723 0.00723 2.95008 0.000425 0.000425 0.00092 +P 2.89502 11.69598 5.88783 4.3e-5 5.4e-5 -1.2e-5 +P 11.69598 2.89502 5.88783 5.4e-5 4.3e-5 -1.2e-5 +P 2.89502 5.88783 11.69598 4.3e-5 -1.2e-5 5.4e-5 +P 11.69598 5.88783 2.89502 5.4e-5 -1.2e-5 4.3e-5 +P 5.88783 2.89502 11.69598 -1.2e-5 4.3e-5 5.4e-5 +P 5.88783 11.69598 2.89502 -1.2e-5 5.4e-5 4.3e-5 +P 2.92376 5.85043 5.85043 -7.6e-5 -0.002259 -0.002259 +P 5.85043 2.92376 5.85043 -0.002259 -7.6e-5 -0.002259 +P 5.85043 5.85043 2.92376 -0.002259 -0.002259 -7.6e-5 +P 2.89547 2.89547 8.79456 -4.1e-5 -4.1e-5 -0.001677 +P 2.89547 8.79456 2.89547 -4.1e-5 -0.001677 -4.1e-5 +P 8.79456 2.89547 2.89547 -0.001677 -4.1e-5 -4.1e-5 +P 2.9294 2.9294 2.9294 0.000828 0.000828 0.000828 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96479517 stress="-8.09204 0.17023 0.17023 0.17023 -8.09204 0.17023 0.17023 0.17023 -8.09204" pbc="T T T" +In 8.86552 8.86552 8.86552 0.000146 0.000146 0.000146 +In 10.31647 7.29367 7.29367 0.00325 -0.000144 -0.000144 +In 7.29367 10.31647 7.29367 -0.000144 0.00325 -0.000144 +In 7.29367 7.29367 10.31647 -0.000144 -0.000144 0.00325 +In 1.41715 10.19037 7.346 -0.000281 -0.001629 0.000512 +In 1.41715 7.346 10.19037 -0.000281 0.000512 -0.001629 +In 10.19037 1.41715 7.346 -0.001629 -0.000281 0.000512 +In 10.19037 7.346 1.41715 -0.001629 0.000512 -0.000281 +In 7.346 1.41715 10.19037 0.000512 -0.000281 -0.001629 +In 7.346 10.19037 1.41715 0.000512 -0.001629 -0.000281 +In 10.24619 10.24619 4.40365 0.000475 0.000475 8.0e-6 +In 10.24619 4.40365 10.24619 0.000475 8.0e-6 0.000475 +In 4.40365 10.24619 10.24619 8.0e-6 0.000475 0.000475 +In 7.30978 7.30978 4.40686 0.000573 0.000573 -0.000232 +In 7.30978 4.40686 7.30978 0.000573 -0.000232 0.000573 +In 4.40686 7.30978 7.30978 -0.000232 0.000573 0.000573 +In 1.46004 1.46004 10.29663 0.000117 0.000117 0.004265 +In 1.46004 10.29663 1.46004 0.000117 0.004265 0.000117 +In 10.29663 1.46004 1.46004 0.004265 0.000117 0.000117 +In 1.48524 7.31712 4.36295 0.000217 -0.00109 -0.002451 +In 1.48524 4.36295 7.31712 0.000217 -0.002451 -0.00109 +In 7.31712 1.48524 4.36295 -0.00109 0.000217 -0.002451 +In 4.36295 1.48524 7.31712 -0.002451 0.000217 -0.00109 +In 7.31712 4.36295 1.48524 -0.00109 -0.002451 0.000217 +In 4.36295 7.31712 1.48524 -0.002451 -0.00109 0.000217 +In 10.24052 4.37146 4.37146 -0.002568 -0.000692 -0.000692 +In 4.37146 10.24052 4.37146 -0.000692 -0.002568 -0.000692 +In 4.37146 4.37146 10.24052 -0.000692 -0.000692 -0.002568 +In 1.46908 1.46908 4.40963 0.002543 0.002543 -0.002147 +In 1.46908 4.40963 1.46908 0.002543 -0.002147 0.002543 +In 4.40963 1.46908 1.46908 -0.002147 0.002543 0.002543 +In 4.3945 4.3945 4.3945 -0.001601 -0.001601 -0.001601 +P 10.31102 10.31102 10.31102 -0.001477 -0.001477 -0.001477 +P 11.60801 11.60801 8.97367 0.000247 0.000247 0.003122 +P 11.60801 8.97367 11.60801 0.000247 0.003122 0.000247 +P 8.97367 11.60801 11.60801 0.003122 0.000247 0.000247 +P 0.03186 8.76137 5.80212 -0.001467 -0.000339 -0.000727 +P 0.03186 5.80212 8.76137 -0.001467 -0.000727 -0.000339 +P 8.76137 0.03186 5.80212 -0.000339 -0.001467 -0.000727 +P 8.76137 5.80212 0.03186 -0.000339 -0.000727 -0.001467 +P 5.80212 0.03186 8.76137 -0.000727 -0.001467 -0.000339 +P 5.80212 8.76137 0.03186 -0.000727 -0.000339 -0.001467 +P 8.80205 5.83918 5.83918 -0.00079 -0.001849 -0.001849 +P 5.83918 8.80205 5.83918 -0.001849 -0.00079 -0.001849 +P 5.83918 5.83918 8.80205 -0.001849 -0.001849 -0.00079 +P 2.93966 8.78172 8.78172 0.0032 0.00312 0.00312 +P 8.78172 2.93966 8.78172 0.00312 0.0032 0.00312 +P 8.78172 8.78172 2.93966 0.00312 0.00312 0.0032 +P 2.95038 0.00733 0.00733 -0.000631 0.000668 0.000668 +P 0.00733 2.95038 0.00733 0.000668 -0.000631 0.000668 +P 0.00733 0.00733 2.95038 0.000668 0.000668 -0.000631 +P 2.89499 11.69557 5.88795 0.000218 0.002242 -7.0e-5 +P 11.69557 2.89499 5.88795 0.002242 0.000218 -7.0e-5 +P 2.89499 5.88795 11.69557 0.000218 -7.0e-5 0.002242 +P 11.69557 5.88795 2.89499 0.002242 -7.0e-5 0.000218 +P 5.88795 2.89499 11.69557 -7.0e-5 0.000218 0.002242 +P 5.88795 11.69557 2.89499 -7.0e-5 0.002242 0.000218 +P 2.92356 5.8505 5.8505 0.000771 -0.003469 -0.003469 +P 5.8505 2.92356 5.8505 -0.003469 0.000771 -0.003469 +P 5.8505 5.8505 2.92356 -0.003469 -0.003469 0.000771 +P 2.89523 2.89523 8.79443 0.001285 0.001285 -0.002786 +P 2.89523 8.79443 2.89523 0.001285 -0.002786 0.001285 +P 8.79443 2.89523 2.89523 -0.002786 0.001285 0.001285 +P 2.92938 2.92938 2.92938 0.001447 0.001447 0.001447 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.94896378 stress="-8.08378 0.08346 0.08346 0.08346 -8.08378 0.08346 0.08346 0.08346 -8.08378" pbc="T T T" +In 8.85675 8.85675 8.85675 0.087064 0.087064 0.087064 +In 10.32673 7.30814 7.30814 0.062419 -0.081035 -0.081035 +In 7.30814 10.32673 7.30814 -0.081035 0.062419 -0.081035 +In 7.30814 7.30814 10.32673 -0.081035 -0.081035 0.062419 +In 1.40738 10.18048 7.34486 0.002764 0.027288 -0.00105 +In 1.40738 7.34486 10.18048 0.002764 -0.00105 0.027288 +In 10.18048 1.40738 7.34486 0.027288 0.002764 -0.00105 +In 10.18048 7.34486 1.40738 0.027288 -0.00105 0.002764 +In 7.34486 1.40738 10.18048 -0.00105 0.002764 0.027288 +In 7.34486 10.18048 1.40738 -0.00105 0.027288 0.002764 +In 10.24453 10.24453 4.39741 -0.000782 -0.000782 0.039157 +In 10.24453 4.39741 10.24453 -0.000782 0.039157 -0.000782 +In 4.39741 10.24453 10.24453 0.039157 -0.000782 -0.000782 +In 7.31718 7.31718 4.41667 -0.029939 -0.029939 -0.029172 +In 7.31718 4.41667 7.31718 -0.029939 -0.029172 -0.029939 +In 4.41667 7.31718 7.31718 -0.029172 -0.029939 -0.029939 +In 1.46288 1.46288 10.29301 -0.020663 -0.020663 -0.016612 +In 1.46288 10.29301 1.46288 -0.020663 -0.016612 -0.020663 +In 10.29301 1.46288 1.46288 -0.016612 -0.020663 -0.020663 +In 1.49667 7.31031 4.35521 -0.04773 -0.002916 0.025944 +In 1.49667 4.35521 7.31031 -0.04773 0.025944 -0.002916 +In 7.31031 1.49667 4.35521 -0.002916 -0.04773 0.025944 +In 4.35521 1.49667 7.31031 0.025944 -0.04773 -0.002916 +In 7.31031 4.35521 1.49667 -0.002916 0.025944 -0.04773 +In 4.35521 7.31031 1.49667 0.025944 -0.002916 -0.04773 +In 10.24155 4.38496 4.38496 0.052817 -0.01819 -0.01819 +In 4.38496 10.24155 4.38496 -0.01819 0.052817 -0.01819 +In 4.38496 4.38496 10.24155 -0.01819 -0.01819 0.052817 +In 1.46156 1.46156 4.40299 0.037048 0.037048 0.034381 +In 1.46156 4.40299 1.46156 0.037048 0.034381 0.037048 +In 4.40299 1.46156 1.46156 0.034381 0.037048 0.037048 +In 4.3928 4.3928 4.3928 -0.009427 -0.009427 -0.009427 +P 10.30301 10.30301 10.30301 0.048746 0.048746 0.048746 +P 11.60428 11.60428 8.97343 -0.003203 -0.003203 -0.002509 +P 11.60428 8.97343 11.60428 -0.003203 -0.002509 -0.003203 +P 8.97343 11.60428 11.60428 -0.002509 -0.003203 -0.003203 +P 0.03287 8.7536 5.79149 0.003463 0.020453 -0.000956 +P 0.03287 5.79149 8.7536 0.003463 -0.000956 0.020453 +P 8.7536 0.03287 5.79149 0.020453 0.003463 -0.000956 +P 8.7536 5.79149 0.03287 0.020453 -0.000956 0.003463 +P 5.79149 0.03287 8.7536 -0.000956 0.003463 0.020453 +P 5.79149 8.7536 0.03287 -0.000956 0.020453 0.003463 +P 8.80938 5.85651 5.85651 -0.006411 -0.049508 -0.049508 +P 5.85651 8.80938 5.85651 -0.049508 -0.006411 -0.049508 +P 5.85651 5.85651 8.80938 -0.049508 -0.049508 -0.006411 +P 2.93591 8.78167 8.78167 -0.004525 -0.01395 -0.01395 +P 8.78167 2.93591 8.78167 -0.01395 -0.004525 -0.01395 +P 8.78167 8.78167 2.93591 -0.01395 -0.01395 -0.004525 +P 2.94621 0.00389 0.00389 -0.021165 -0.003754 -0.003754 +P 0.00389 2.94621 0.00389 -0.003754 -0.021165 -0.003754 +P 0.00389 0.00389 2.94621 -0.003754 -0.003754 -0.021165 +P 2.88226 11.6967 5.89762 0.068675 -0.022662 -0.07697 +P 11.6967 2.88226 5.89762 -0.022662 0.068675 -0.07697 +P 2.88226 5.89762 11.6967 0.068675 -0.07697 -0.022662 +P 11.6967 5.89762 2.88226 -0.022662 -0.07697 0.068675 +P 5.89762 2.88226 11.6967 -0.07697 0.068675 -0.022662 +P 5.89762 11.6967 2.88226 -0.07697 -0.022662 0.068675 +P 2.93217 5.85039 5.85039 0.003324 0.030673 0.030673 +P 5.85039 2.93217 5.85039 0.030673 0.003324 0.030673 +P 5.85039 5.85039 2.93217 0.030673 0.030673 0.003324 +P 2.90264 2.90264 8.79646 0.012507 0.012507 0.060373 +P 2.90264 8.79646 2.90264 0.012507 0.060373 0.012507 +P 8.79646 2.90264 2.90264 0.060373 0.012507 0.012507 +P 2.92707 2.92707 2.92707 -0.009472 -0.009472 -0.009472 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95465005 stress="-8.1362 0.13417 0.13417 0.13417 -8.1362 0.13417 0.13417 0.13417 -8.1362" pbc="T T T" +In 8.86298 8.86298 8.86298 -0.006038 -0.006038 -0.006038 +In 10.33269 7.30257 7.30257 -0.029617 -0.004479 -0.004479 +In 7.30257 10.33269 7.30257 -0.004479 -0.029617 -0.004479 +In 7.30257 7.30257 10.33269 -0.004479 -0.004479 -0.029617 +In 1.40736 10.18097 7.34481 0.004226 0.028661 -3.9e-5 +In 1.40736 7.34481 10.18097 0.004226 -3.9e-5 0.028661 +In 10.18097 1.40736 7.34481 0.028661 0.004226 -3.9e-5 +In 10.18097 7.34481 1.40736 0.028661 -3.9e-5 0.004226 +In 7.34481 1.40736 10.18097 -3.9e-5 0.004226 0.028661 +In 7.34481 10.18097 1.40736 -3.9e-5 0.028661 0.004226 +In 10.24481 10.24481 4.39971 -0.006762 -0.006762 0.006954 +In 10.24481 4.39971 10.24481 -0.006762 0.006954 -0.006762 +In 4.39971 10.24481 10.24481 0.006954 -0.006762 -0.006762 +In 7.31524 7.31524 4.41539 -0.001163 -0.001163 -0.013548 +In 7.31524 4.41539 7.31524 -0.001163 -0.013548 -0.001163 +In 4.41539 7.31524 7.31524 -0.013548 -0.001163 -0.001163 +In 1.46288 1.46288 10.29282 -0.029158 -0.029158 -0.019254 +In 1.46288 10.29282 1.46288 -0.029158 -0.019254 -0.029158 +In 10.29282 1.46288 1.46288 -0.019254 -0.029158 -0.029158 +In 1.49405 7.30834 4.35772 -0.013917 0.035159 -0.014346 +In 1.49405 4.35772 7.30834 -0.013917 -0.014346 0.035159 +In 7.30834 1.49405 4.35772 0.035159 -0.013917 -0.014346 +In 4.35772 1.49405 7.30834 -0.014346 -0.013917 0.035159 +In 7.30834 4.35772 1.49405 0.035159 -0.014346 -0.013917 +In 4.35772 7.30834 1.49405 -0.014346 0.035159 -0.013917 +In 10.2442 4.3841 4.3841 0.018671 -0.007833 -0.007833 +In 4.3841 10.2442 4.3841 -0.007833 0.018671 -0.007833 +In 4.3841 4.3841 10.2442 -0.007833 -0.007833 0.018671 +In 1.46408 1.46408 4.4054 0.001127 0.001127 0.000152 +In 1.46408 4.4054 1.46408 0.001127 0.000152 0.001127 +In 4.4054 1.46408 1.46408 0.000152 0.001127 0.001127 +In 4.39261 4.39261 4.39261 -0.009267 -0.009267 -0.009267 +P 10.30336 10.30336 10.30336 0.063531 0.063531 0.063531 +P 11.60351 11.60351 8.97392 0.011691 0.011691 -0.014463 +P 11.60351 8.97392 11.60351 0.011691 -0.014463 0.011691 +P 8.97392 11.60351 11.60351 -0.014463 0.011691 0.011691 +P 0.0321 8.7534 5.79179 0.020618 0.033188 -0.007202 +P 0.0321 5.79179 8.7534 0.020618 -0.007202 0.033188 +P 8.7534 0.0321 5.79179 0.033188 0.020618 -0.007202 +P 8.7534 5.79179 0.0321 0.033188 -0.007202 0.020618 +P 5.79179 0.0321 8.7534 -0.007202 0.020618 0.033188 +P 5.79179 8.7534 0.0321 -0.007202 0.033188 0.020618 +P 8.80934 5.85634 5.85634 -0.008528 -0.065267 -0.065267 +P 5.85634 8.80934 5.85634 -0.065267 -0.008528 -0.065267 +P 5.85634 5.85634 8.80934 -0.065267 -0.065267 -0.008528 +P 2.93488 8.7813 8.7813 0.014849 -0.011943 -0.011943 +P 8.7813 2.93488 8.7813 -0.011943 0.014849 -0.011943 +P 8.7813 8.7813 2.93488 -0.011943 -0.011943 0.014849 +P 2.94339 0.00263 0.00263 0.027712 0.019281 0.019281 +P 0.00263 2.94339 0.00263 0.019281 0.027712 0.019281 +P 0.00263 0.00263 2.94339 0.019281 0.019281 0.027712 +P 2.88458 11.69586 5.89471 0.047587 -0.01378 -0.047062 +P 11.69586 2.88458 5.89471 -0.01378 0.047587 -0.047062 +P 2.88458 5.89471 11.69586 0.047587 -0.047062 -0.01378 +P 11.69586 5.89471 2.88458 -0.01378 -0.047062 0.047587 +P 5.89471 2.88458 11.69586 -0.047062 0.047587 -0.01378 +P 5.89471 11.69586 2.88458 -0.047062 -0.01378 0.047587 +P 2.9323 5.85236 5.85236 0.001064 0.001645 0.001645 +P 5.85236 2.9323 5.85236 0.001645 0.001064 0.001645 +P 5.85236 5.85236 2.9323 0.001645 0.001645 0.001064 +P 2.90289 2.90289 8.80198 0.012265 0.012265 -0.027447 +P 2.90289 8.80198 2.90289 0.012265 -0.027447 0.012265 +P 8.80198 2.90289 2.90289 -0.027447 0.012265 0.012265 +P 2.92592 2.92592 2.92592 0.010235 0.010235 0.010235 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95871976 stress="-8.1395 0.13572 0.13572 0.13572 -8.1395 0.13572 0.13572 0.13572 -8.1395" pbc="T T T" +In 8.86341 8.86341 8.86341 0.004976 0.004976 0.004976 +In 10.33187 7.30167 7.30167 -0.026255 -0.009051 -0.009051 +In 7.30167 10.33187 7.30167 -0.009051 -0.026255 -0.009051 +In 7.30167 7.30167 10.33187 -0.009051 -0.009051 -0.026255 +In 1.40758 10.18252 7.3448 0.019397 0.020519 -0.00597 +In 1.40758 7.3448 10.18252 0.019397 -0.00597 0.020519 +In 10.18252 1.40758 7.3448 0.020519 0.019397 -0.00597 +In 10.18252 7.3448 1.40758 0.020519 -0.00597 0.019397 +In 7.3448 1.40758 10.18252 -0.00597 0.019397 0.020519 +In 7.3448 10.18252 1.40758 -0.00597 0.020519 0.019397 +In 10.24449 10.24449 4.40035 -0.002914 -0.002914 -0.003501 +In 10.24449 4.40035 10.24449 -0.002914 -0.003501 -0.002914 +In 4.40035 10.24449 10.24449 -0.003501 -0.002914 -0.002914 +In 7.31495 7.31495 4.41453 -0.0055 -0.0055 -0.007789 +In 7.31495 4.41453 7.31495 -0.0055 -0.007789 -0.0055 +In 4.41453 7.31495 7.31495 -0.007789 -0.0055 -0.0055 +In 1.46136 1.46136 10.29179 -0.008433 -0.008433 -0.010533 +In 1.46136 10.29179 1.46136 -0.008433 -0.010533 -0.008433 +In 10.29179 1.46136 1.46136 -0.010533 -0.008433 -0.008433 +In 1.49301 7.30993 4.35727 -0.003523 0.017598 -0.006025 +In 1.49301 4.35727 7.30993 -0.003523 -0.006025 0.017598 +In 7.30993 1.49301 4.35727 0.017598 -0.003523 -0.006025 +In 4.35727 1.49301 7.30993 -0.006025 -0.003523 0.017598 +In 7.30993 4.35727 1.49301 0.017598 -0.006025 -0.003523 +In 4.35727 7.30993 1.49301 -0.006025 0.017598 -0.003523 +In 10.24549 4.38359 4.38359 0.000346 -0.015356 -0.015356 +In 4.38359 10.24549 4.38359 -0.015356 0.000346 -0.015356 +In 4.38359 4.38359 10.24549 -0.015356 -0.015356 0.000346 +In 1.46445 1.46445 4.40569 0.005761 0.005761 -6.1e-5 +In 1.46445 4.40569 1.46445 0.005761 -6.1e-5 0.005761 +In 4.40569 1.46445 1.46445 -6.1e-5 0.005761 0.005761 +In 4.3921 4.3921 4.3921 -0.000432 -0.000432 -0.000432 +P 10.30672 10.30672 10.30672 0.025511 0.025511 0.025511 +P 11.60403 11.60403 8.97323 0.013026 0.013026 -0.009214 +P 11.60403 8.97323 11.60403 0.013026 -0.009214 0.013026 +P 8.97323 11.60403 11.60403 -0.009214 0.013026 0.013026 +P 0.03308 8.7551 5.79145 0.008238 0.022722 0.005962 +P 0.03308 5.79145 8.7551 0.008238 0.005962 0.022722 +P 8.7551 0.03308 5.79145 0.022722 0.008238 0.005962 +P 8.7551 5.79145 0.03308 0.022722 0.005962 0.008238 +P 5.79145 0.03308 8.7551 0.005962 0.008238 0.022722 +P 5.79145 8.7551 0.03308 0.005962 0.022722 0.008238 +P 8.80889 5.85292 5.85292 -0.00823 -0.038265 -0.038265 +P 5.85292 8.80889 5.85292 -0.038265 -0.00823 -0.038265 +P 5.85292 5.85292 8.80889 -0.038265 -0.038265 -0.00823 +P 2.93553 8.78063 8.78063 0.002569 -0.002267 -0.002267 +P 8.78063 2.93553 8.78063 -0.002267 0.002569 -0.002267 +P 8.78063 8.78063 2.93553 -0.002267 -0.002267 0.002569 +P 2.9445 0.00348 0.00348 0.013983 0.008423 0.008423 +P 0.00348 2.9445 0.00348 0.008423 0.013983 0.008423 +P 0.00348 0.00348 2.9445 0.008423 0.008423 0.013983 +P 2.88734 11.69504 5.89191 0.023349 -0.000573 -0.019766 +P 11.69504 2.88734 5.89191 -0.000573 0.023349 -0.019766 +P 2.88734 5.89191 11.69504 0.023349 -0.019766 -0.000573 +P 11.69504 5.89191 2.88734 -0.000573 -0.019766 0.023349 +P 5.89191 2.88734 11.69504 -0.019766 0.023349 -0.000573 +P 5.89191 11.69504 2.88734 -0.019766 -0.000573 0.023349 +P 2.93237 5.85268 5.85268 -0.014842 -0.004026 -0.004026 +P 5.85268 2.93237 5.85268 -0.004026 -0.014842 -0.004026 +P 5.85268 5.85268 2.93237 -0.004026 -0.004026 -0.014842 +P 2.90356 2.90356 8.80122 -0.002727 -0.002727 -0.013054 +P 2.90356 8.80122 2.90356 -0.002727 -0.013054 -0.002727 +P 8.80122 2.90356 2.90356 -0.013054 -0.002727 -0.002727 +P 2.92631 2.92631 2.92631 0.00533 0.00533 0.00533 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95983743 stress="-8.13945 0.13647 0.13647 0.13647 -8.13945 0.13647 0.13647 0.13647 -8.13945" pbc="T T T" +In 8.86385 8.86385 8.86385 0.015759 0.015759 0.015759 +In 10.33103 7.30075 7.30075 -0.022798 -0.01369 -0.01369 +In 7.30075 10.33103 7.30075 -0.01369 -0.022798 -0.01369 +In 7.30075 7.30075 10.33103 -0.01369 -0.01369 -0.022798 +In 1.4078 10.18408 7.34479 0.034698 0.012316 -0.011979 +In 1.4078 7.34479 10.18408 0.034698 -0.011979 0.012316 +In 10.18408 1.4078 7.34479 0.012316 0.034698 -0.011979 +In 10.18408 7.34479 1.4078 0.012316 -0.011979 0.034698 +In 7.34479 1.4078 10.18408 -0.011979 0.034698 0.012316 +In 7.34479 10.18408 1.4078 -0.011979 0.012316 0.034698 +In 10.24417 10.24417 4.401 0.000943 0.000943 -0.014012 +In 10.24417 4.401 10.24417 0.000943 -0.014012 0.000943 +In 4.401 10.24417 10.24417 -0.014012 0.000943 0.000943 +In 7.31465 7.31465 4.41366 -0.009874 -0.009874 -0.001939 +In 7.31465 4.41366 7.31465 -0.009874 -0.001939 -0.009874 +In 4.41366 7.31465 7.31465 -0.001939 -0.009874 -0.009874 +In 1.45982 1.45982 10.29075 0.012565 0.012565 -0.001537 +In 1.45982 10.29075 1.45982 0.012565 -0.001537 0.012565 +In 10.29075 1.45982 1.45982 -0.001537 0.012565 0.012565 +In 1.49196 7.31155 4.35682 0.006875 -0.000195 0.002306 +In 1.49196 4.35682 7.31155 0.006875 0.002306 -0.000195 +In 7.31155 1.49196 4.35682 -0.000195 0.006875 0.002306 +In 4.35682 1.49196 7.31155 0.002306 0.006875 -0.000195 +In 7.31155 4.35682 1.49196 -0.000195 0.002306 0.006875 +In 4.35682 7.31155 1.49196 0.002306 -0.000195 0.006875 +In 10.2468 4.38307 4.38307 -0.018446 -0.02302 -0.02302 +In 4.38307 10.2468 4.38307 -0.02302 -0.018446 -0.02302 +In 4.38307 4.38307 10.2468 -0.02302 -0.02302 -0.018446 +In 1.46481 1.46481 4.40599 0.010468 0.010468 -0.000232 +In 1.46481 4.40599 1.46481 0.010468 -0.000232 0.010468 +In 4.40599 1.46481 1.46481 -0.000232 0.010468 0.010468 +In 4.39159 4.39159 4.39159 0.008522 0.008522 0.008522 +P 10.3101 10.3101 10.3101 -0.012361 -0.012361 -0.012361 +P 11.60455 11.60455 8.97253 0.014235 0.014235 -0.004089 +P 11.60455 8.97253 11.60455 0.014235 -0.004089 0.014235 +P 8.97253 11.60455 11.60455 -0.004089 0.014235 0.014235 +P 0.03407 8.75682 5.79111 -0.004214 0.012256 0.019219 +P 0.03407 5.79111 8.75682 -0.004214 0.019219 0.012256 +P 8.75682 0.03407 5.79111 0.012256 -0.004214 0.019219 +P 8.75682 5.79111 0.03407 0.012256 0.019219 -0.004214 +P 5.79111 0.03407 8.75682 0.019219 -0.004214 0.012256 +P 5.79111 8.75682 0.03407 0.019219 0.012256 -0.004214 +P 8.80844 5.84946 5.84946 -0.008257 -0.010992 -0.010992 +P 5.84946 8.80844 5.84946 -0.010992 -0.008257 -0.010992 +P 5.84946 5.84946 8.80844 -0.010992 -0.010992 -0.008257 +P 2.93619 8.77996 8.77996 -0.00982 0.007541 0.007541 +P 8.77996 2.93619 8.77996 0.007541 -0.00982 0.007541 +P 8.77996 8.77996 2.93619 0.007541 0.007541 -0.00982 +P 2.94561 0.00435 0.00435 5.5e-5 -0.00258 -0.00258 +P 0.00435 2.94561 0.00435 -0.00258 5.5e-5 -0.00258 +P 0.00435 0.00435 2.94561 -0.00258 -0.00258 5.5e-5 +P 2.89013 11.69422 5.88908 -0.001384 0.013128 0.008096 +P 11.69422 2.89013 5.88908 0.013128 -0.001384 0.008096 +P 2.89013 5.88908 11.69422 -0.001384 0.008096 0.013128 +P 11.69422 5.88908 2.89013 0.013128 0.008096 -0.001384 +P 5.88908 2.89013 11.69422 0.008096 -0.001384 0.013128 +P 5.88908 11.69422 2.89013 0.008096 0.013128 -0.001384 +P 2.93244 5.85301 5.85301 -0.030841 -0.009781 -0.009781 +P 5.85301 2.93244 5.85301 -0.009781 -0.030841 -0.009781 +P 5.85301 5.85301 2.93244 -0.009781 -0.009781 -0.030841 +P 2.90424 2.90424 8.80044 -0.017796 -0.017796 0.00137 +P 2.90424 8.80044 2.90424 -0.017796 0.00137 -0.017796 +P 8.80044 2.90424 2.90424 0.00137 -0.017796 -0.017796 +P 2.92671 2.92671 2.92671 0.000347 0.000347 0.000347 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96136853 stress="-8.14419 0.16108 0.16108 0.16108 -8.14419 0.16108 0.16108 0.16108 -8.14419" pbc="T T T" +In 8.86499 8.86499 8.86499 0.006326 0.006326 0.006326 +In 10.32931 7.29957 7.29957 -0.017678 -0.008742 -0.008742 +In 7.29957 10.32931 7.29957 -0.008742 -0.017678 -0.008742 +In 7.29957 7.29957 10.32931 -0.008742 -0.008742 -0.017678 +In 1.41005 10.18541 7.34404 0.023746 0.010181 -0.007289 +In 1.41005 7.34404 10.18541 0.023746 -0.007289 0.010181 +In 10.18541 1.41005 7.34404 0.010181 0.023746 -0.007289 +In 10.18541 7.34404 1.41005 0.010181 -0.007289 0.023746 +In 7.34404 1.41005 10.18541 -0.007289 0.023746 0.010181 +In 7.34404 10.18541 1.41005 -0.007289 0.010181 0.023746 +In 10.24411 10.24411 4.40035 0.002753 0.002753 -0.00748 +In 10.24411 4.40035 10.24411 0.002753 -0.00748 0.002753 +In 4.40035 10.24411 10.24411 -0.00748 0.002753 0.002753 +In 7.31393 7.31393 4.41323 -0.008181 -0.008181 -0.009751 +In 7.31393 4.41323 7.31393 -0.008181 -0.009751 -0.008181 +In 4.41323 7.31393 7.31393 -0.009751 -0.008181 -0.008181 +In 1.46007 1.46007 10.29029 0.007448 0.007448 0.010686 +In 1.46007 10.29029 1.46007 0.007448 0.010686 0.007448 +In 10.29029 1.46007 1.46007 0.010686 0.007448 0.007448 +In 1.49202 7.3121 4.35681 -0.003918 0.004703 0.009738 +In 1.49202 4.35681 7.3121 -0.003918 0.009738 0.004703 +In 7.3121 1.49202 4.35681 0.004703 -0.003918 0.009738 +In 4.35681 1.49202 7.3121 0.009738 -0.003918 0.004703 +In 7.3121 4.35681 1.49202 0.004703 0.009738 -0.003918 +In 4.35681 7.3121 1.49202 0.009738 0.004703 -0.003918 +In 10.2461 4.38145 4.38145 -0.012565 -0.019383 -0.019383 +In 4.38145 10.2461 4.38145 -0.019383 -0.012565 -0.019383 +In 4.38145 4.38145 10.2461 -0.019383 -0.019383 -0.012565 +In 1.4656 1.4656 4.40609 0.004502 0.004502 -0.001859 +In 1.4656 4.40609 1.4656 0.004502 -0.001859 0.004502 +In 4.40609 1.4656 1.4656 -0.001859 0.004502 0.004502 +In 4.39194 4.39194 4.39194 0.007764 0.007764 0.007764 +P 10.31053 10.31053 10.31053 -0.004445 -0.004445 -0.004445 +P 11.60563 11.60563 8.97202 0.007424 0.007424 -0.003749 +P 11.60563 8.97202 11.60563 0.007424 -0.003749 0.007424 +P 8.97202 11.60563 11.60563 -0.003749 0.007424 0.007424 +P 0.03415 8.7582 5.79219 -0.003514 0.001632 0.013867 +P 0.03415 5.79219 8.7582 -0.003514 0.013867 0.001632 +P 8.7582 0.03415 5.79219 0.001632 -0.003514 0.013867 +P 8.7582 5.79219 0.03415 0.001632 0.013867 -0.003514 +P 5.79219 0.03415 8.7582 0.013867 -0.003514 0.001632 +P 5.79219 8.7582 0.03415 0.013867 0.001632 -0.003514 +P 8.80776 5.84755 5.84755 -0.008039 -0.005129 -0.005129 +P 5.84755 8.80776 5.84755 -0.005129 -0.008039 -0.005129 +P 5.84755 5.84755 8.80776 -0.005129 -0.005129 -0.008039 +P 2.93581 8.78019 8.78019 -0.001113 0.002468 0.002468 +P 8.78019 2.93581 8.78019 0.002468 -0.001113 0.002468 +P 8.78019 8.78019 2.93581 0.002468 0.002468 -0.001113 +P 2.94601 0.00449 0.00449 -0.002819 0.001135 0.001135 +P 0.00449 2.94601 0.00449 0.001135 -0.002819 0.001135 +P 0.00449 0.00449 2.94601 0.001135 0.001135 -0.002819 +P 2.89103 11.69475 5.88859 -0.000298 0.013805 0.006235 +P 11.69475 2.89103 5.88859 0.013805 -0.000298 0.006235 +P 2.89103 5.88859 11.69475 -0.000298 0.006235 0.013805 +P 11.69475 5.88859 2.89103 0.013805 0.006235 -0.000298 +P 5.88859 2.89103 11.69475 0.006235 -0.000298 0.013805 +P 5.88859 11.69475 2.89103 0.006235 0.013805 -0.000298 +P 2.93053 5.85251 5.85251 -0.01659 -0.007713 -0.007713 +P 5.85251 2.93053 5.85251 -0.007713 -0.01659 -0.007713 +P 5.85251 5.85251 2.93053 -0.007713 -0.007713 -0.01659 +P 2.90336 2.90336 8.80025 -0.014796 -0.014796 -0.003292 +P 2.90336 8.80025 2.90336 -0.014796 -0.003292 -0.014796 +P 8.80025 2.90336 2.90336 -0.003292 -0.014796 -0.014796 +P 2.92688 2.92688 2.92688 0.003258 0.003258 0.003258 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96188478 stress="-8.12562 0.21698 0.21698 0.21698 -8.12562 0.21698 0.21698 0.21698 -8.12562" pbc="T T T" +In 8.86786 8.86786 8.86786 -0.018994 -0.018994 -0.018994 +In 10.32498 7.29661 7.29661 -0.002533 0.005041 0.005041 +In 7.29661 10.32498 7.29661 0.005041 -0.002533 0.005041 +In 7.29661 7.29661 10.32498 0.005041 0.005041 -0.002533 +In 1.4157 10.18874 7.34215 -0.00648 0.003029 0.005717 +In 1.4157 7.34215 10.18874 -0.00648 0.005717 0.003029 +In 10.18874 1.4157 7.34215 0.003029 -0.00648 0.005717 +In 10.18874 7.34215 1.4157 0.003029 0.005717 -0.00648 +In 7.34215 1.4157 10.18874 0.005717 -0.00648 0.003029 +In 7.34215 10.18874 1.4157 0.005717 0.003029 -0.00648 +In 10.24398 10.24398 4.39872 0.007355 0.007355 0.009687 +In 10.24398 4.39872 10.24398 0.007355 0.009687 0.007355 +In 4.39872 10.24398 10.24398 0.009687 0.007355 0.007355 +In 7.31211 7.31211 4.41215 -0.002895 -0.002895 -0.028411 +In 7.31211 4.41215 7.31211 -0.002895 -0.028411 -0.002895 +In 4.41215 7.31211 7.31211 -0.028411 -0.002895 -0.002895 +In 1.46068 1.46068 10.28912 -0.005791 -0.005791 0.042331 +In 1.46068 10.28912 1.46068 -0.005791 0.042331 -0.005791 +In 10.28912 1.46068 1.46068 0.042331 -0.005791 -0.005791 +In 1.49216 7.3135 4.35677 -0.031088 0.01633 0.0283 +In 1.49216 4.35677 7.3135 -0.031088 0.0283 0.01633 +In 7.3135 1.49216 4.35677 0.01633 -0.031088 0.0283 +In 4.35677 1.49216 7.3135 0.0283 -0.031088 0.01633 +In 7.3135 4.35677 1.49216 0.01633 0.0283 -0.031088 +In 4.35677 7.3135 1.49216 0.0283 0.01633 -0.031088 +In 10.24436 4.37737 4.37737 0.0032 -0.008291 -0.008291 +In 4.37737 10.24436 4.37737 -0.008291 0.0032 -0.008291 +In 4.37737 4.37737 10.24436 -0.008291 -0.008291 0.0032 +In 1.46757 1.46757 4.40632 -0.012055 -0.012055 -0.005715 +In 1.46757 4.40632 1.46757 -0.012055 -0.005715 -0.012055 +In 4.40632 1.46757 1.46757 -0.005715 -0.012055 -0.012055 +In 4.39283 4.39283 4.39283 0.005349 0.005349 0.005349 +P 10.31159 10.31159 10.31159 0.015436 0.015436 0.015436 +P 11.60833 11.60833 8.97076 -0.009422 -0.009422 -0.003265 +P 11.60833 8.97076 11.60833 -0.009422 -0.003265 -0.009422 +P 8.97076 11.60833 11.60833 -0.003265 -0.009422 -0.009422 +P 0.03437 8.76166 5.7949 -0.001847 -0.025 7.7e-5 +P 0.03437 5.7949 8.76166 -0.001847 7.7e-5 -0.025 +P 8.76166 0.03437 5.7949 -0.025 -0.001847 7.7e-5 +P 8.76166 5.7949 0.03437 -0.025 7.7e-5 -0.001847 +P 5.7949 0.03437 8.76166 7.7e-5 -0.001847 -0.025 +P 5.7949 8.76166 0.03437 7.7e-5 -0.025 -0.001847 +P 8.80606 5.84275 5.84275 -0.007646 0.009694 0.009694 +P 5.84275 8.80606 5.84275 0.009694 -0.007646 0.009694 +P 5.84275 5.84275 8.80606 0.009694 0.009694 -0.007646 +P 2.93485 8.78078 8.78078 0.020613 -0.010156 -0.010156 +P 8.78078 2.93485 8.78078 -0.010156 0.020613 -0.010156 +P 8.78078 8.78078 2.93485 -0.010156 -0.010156 0.020613 +P 2.94701 0.00485 0.00485 -0.01003 0.010355 0.010355 +P 0.00485 2.94701 0.00485 0.010355 -0.01003 0.010355 +P 0.00485 0.00485 2.94701 0.010355 0.010355 -0.01003 +P 2.89329 11.69607 5.88734 0.002363 0.01549 0.001471 +P 11.69607 2.89329 5.88734 0.01549 0.002363 0.001471 +P 2.89329 5.88734 11.69607 0.002363 0.001471 0.01549 +P 11.69607 5.88734 2.89329 0.01549 0.001471 0.002363 +P 5.88734 2.89329 11.69607 0.001471 0.002363 0.01549 +P 5.88734 11.69607 2.89329 0.001471 0.01549 0.002363 +P 2.92575 5.85126 5.85126 0.019423 -0.002548 -0.002548 +P 5.85126 2.92575 5.85126 -0.002548 0.019423 -0.002548 +P 5.85126 5.85126 2.92575 -0.002548 -0.002548 0.019423 +P 2.90117 2.90117 8.79978 -0.007113 -0.007113 -0.01509 +P 2.90117 8.79978 2.90117 -0.007113 -0.01509 -0.007113 +P 8.79978 2.90117 2.90117 -0.01509 -0.007113 -0.007113 +P 2.92729 2.92729 2.92729 0.010577 0.010577 0.010577 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96221215 stress="-8.12992 0.19986 0.19986 0.19986 -8.12992 0.19986 0.19986 0.19986 -8.12992" pbc="T T T" +In 8.86706 8.86706 8.86706 -0.012331 -0.012331 -0.012331 +In 10.32619 7.29743 7.29743 -0.006142 0.001556 0.001556 +In 7.29743 10.32619 7.29743 0.001556 -0.006142 0.001556 +In 7.29743 7.29743 10.32619 0.001556 0.001556 -0.006142 +In 1.41413 10.18781 7.34267 0.001167 0.004656 0.002386 +In 1.41413 7.34267 10.18781 0.001167 0.002386 0.004656 +In 10.18781 1.41413 7.34267 0.004656 0.001167 0.002386 +In 10.18781 7.34267 1.41413 0.004656 0.002386 0.001167 +In 7.34267 1.41413 10.18781 0.002386 0.001167 0.004656 +In 7.34267 10.18781 1.41413 0.002386 0.004656 0.001167 +In 10.24401 10.24401 4.39917 0.006068 0.006068 0.00507 +In 10.24401 4.39917 10.24401 0.006068 0.00507 0.006068 +In 4.39917 10.24401 10.24401 0.00507 0.006068 0.006068 +In 7.31262 7.31262 4.41245 -0.004101 -0.004101 -0.023024 +In 7.31262 4.41245 7.31262 -0.004101 -0.023024 -0.004101 +In 4.41245 7.31262 7.31262 -0.023024 -0.004101 -0.004101 +In 1.46051 1.46051 10.28945 -0.002208 -0.002208 0.033715 +In 1.46051 10.28945 1.46051 -0.002208 0.033715 -0.002208 +In 10.28945 1.46051 1.46051 0.033715 -0.002208 -0.002208 +In 1.49212 7.31312 4.35678 -0.023617 0.012998 0.023166 +In 1.49212 4.35678 7.31312 -0.023617 0.023166 0.012998 +In 7.31312 1.49212 4.35678 0.012998 -0.023617 0.023166 +In 4.35678 1.49212 7.31312 0.023166 -0.023617 0.012998 +In 7.31312 4.35678 1.49212 0.012998 0.023166 -0.023617 +In 4.35678 7.31312 1.49212 0.023166 0.012998 -0.023617 +In 10.24485 4.3785 4.3785 -0.001001 -0.010858 -0.010858 +In 4.3785 10.24485 4.3785 -0.010858 -0.001001 -0.010858 +In 4.3785 4.3785 10.24485 -0.010858 -0.010858 -0.001001 +In 1.46702 1.46702 4.40625 -0.007838 -0.007838 -0.004627 +In 1.46702 4.40625 1.46702 -0.007838 -0.004627 -0.007838 +In 4.40625 1.46702 1.46702 -0.004627 -0.007838 -0.007838 +In 4.39258 4.39258 4.39258 0.005914 0.005914 0.005914 +P 10.3113 10.3113 10.3113 0.009887 0.009887 0.009887 +P 11.60758 11.60758 8.97111 -0.004699 -0.004699 -0.003406 +P 11.60758 8.97111 11.60758 -0.004699 -0.003406 -0.004699 +P 8.97111 11.60758 11.60758 -0.003406 -0.004699 -0.004699 +P 0.03431 8.7607 5.79415 -0.00228 -0.017647 0.003774 +P 0.03431 5.79415 8.7607 -0.00228 0.003774 -0.017647 +P 8.7607 0.03431 5.79415 -0.017647 -0.00228 0.003774 +P 8.7607 5.79415 0.03431 -0.017647 0.003774 -0.00228 +P 5.79415 0.03431 8.7607 0.003774 -0.00228 -0.017647 +P 5.79415 8.7607 0.03431 0.003774 -0.017647 -0.00228 +P 8.80653 5.84409 5.84409 -0.007767 0.005587 0.005587 +P 5.84409 8.80653 5.84409 0.005587 -0.007767 0.005587 +P 5.84409 5.84409 8.80653 0.005587 0.005587 -0.007767 +P 2.93511 8.78061 8.78061 0.014631 -0.006629 -0.006629 +P 8.78061 2.93511 8.78061 -0.006629 0.014631 -0.006629 +P 8.78061 8.78061 2.93511 -0.006629 -0.006629 0.014631 +P 2.94673 0.00475 0.00475 -0.008024 0.007762 0.007762 +P 0.00475 2.94673 0.00475 0.007762 -0.008024 0.007762 +P 0.00475 0.00475 2.94673 0.007762 0.007762 -0.008024 +P 2.89266 11.69571 5.88769 0.001528 0.014995 0.002844 +P 11.69571 2.89266 5.88769 0.014995 0.001528 0.002844 +P 2.89266 5.88769 11.69571 0.001528 0.002844 0.014995 +P 11.69571 5.88769 2.89266 0.014995 0.002844 0.001528 +P 5.88769 2.89266 11.69571 0.002844 0.001528 0.014995 +P 5.88769 11.69571 2.89266 0.002844 0.014995 0.001528 +P 2.92708 5.85161 5.85161 0.00947 -0.003978 -0.003978 +P 5.85161 2.92708 5.85161 -0.003978 0.00947 -0.003978 +P 5.85161 5.85161 2.92708 -0.003978 -0.003978 0.00947 +P 2.90178 2.90178 8.79991 -0.00922 -0.00922 -0.011733 +P 2.90178 8.79991 2.90178 -0.00922 -0.011733 -0.00922 +P 8.79991 2.90178 2.90178 -0.011733 -0.00922 -0.00922 +P 2.92717 2.92717 2.92717 0.00854 0.00854 0.00854 +64 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96340192 stress="-8.09947 0.18186 0.18186 0.18186 -8.09947 0.18186 0.18186 0.18186 -8.09947" pbc="T T T" +In 8.86707 8.86707 8.86707 -0.005547 -0.005547 -0.005547 +In 10.32407 7.29647 7.29647 -0.006608 0.00178 0.00178 +In 7.29647 10.32407 7.29647 0.00178 -0.006608 0.00178 +In 7.29647 7.29647 10.32407 0.00178 0.00178 -0.006608 +In 1.41632 10.18944 7.34218 -0.004286 -0.003027 0.003025 +In 1.41632 7.34218 10.18944 -0.004286 0.003025 -0.003027 +In 10.18944 1.41632 7.34218 -0.003027 -0.004286 0.003025 +In 10.18944 7.34218 1.41632 -0.003027 0.003025 -0.004286 +In 7.34218 1.41632 10.18944 0.003025 -0.004286 -0.003027 +In 7.34218 10.18944 1.41632 0.003025 -0.003027 -0.004286 +In 10.24448 10.24448 4.399 0.003591 0.003591 0.009874 +In 10.24448 4.399 10.24448 0.003591 0.009874 0.003591 +In 4.399 10.24448 10.24448 0.009874 0.003591 0.003591 +In 7.3116 7.3116 4.41009 -0.004522 -0.004522 -0.008776 +In 7.3116 4.41009 7.3116 -0.004522 -0.008776 -0.004522 +In 4.41009 7.3116 7.3116 -0.008776 -0.004522 -0.004522 +In 1.46055 1.46055 10.2919 -0.00408 -0.00408 0.01274 +In 1.46055 10.2919 1.46055 -0.00408 0.01274 -0.00408 +In 10.2919 1.46055 1.46055 0.01274 -0.00408 -0.00408 +In 1.49016 7.31474 4.35874 -0.007905 0.004883 0.013341 +In 1.49016 4.35874 7.31474 -0.007905 0.013341 0.004883 +In 7.31474 1.49016 4.35874 0.004883 -0.007905 0.013341 +In 4.35874 1.49016 7.31474 0.013341 -0.007905 0.004883 +In 7.31474 4.35874 1.49016 0.004883 0.013341 -0.007905 +In 4.35874 7.31474 1.49016 0.013341 0.004883 -0.007905 +In 10.24412 4.37607 4.37607 -0.001536 -0.001055 -0.001055 +In 4.37607 10.24412 4.37607 -0.001055 -0.001536 -0.001055 +In 4.37607 4.37607 10.24412 -0.001055 -0.001055 -0.001536 +In 1.46708 1.46708 4.40594 -0.000199 -0.000199 -0.002279 +In 1.46708 4.40594 1.46708 -0.000199 -0.002279 -0.000199 +In 4.40594 1.46708 1.46708 -0.002279 -0.000199 -0.000199 +In 4.39342 4.39342 4.39342 0.001123 0.001123 0.001123 +P 10.31254 10.31254 10.31254 -0.003023 -0.003023 -0.003023 +P 11.60818 11.60818 8.97035 -0.002342 -0.002342 0.007733 +P 11.60818 8.97035 11.60818 -0.002342 0.007733 -0.002342 +P 8.97035 11.60818 11.60818 0.007733 -0.002342 -0.002342 +P 0.0342 8.76047 5.79547 -0.009183 -0.000835 0.009548 +P 0.0342 5.79547 8.76047 -0.009183 0.009548 -0.000835 +P 8.76047 0.0342 5.79547 -0.000835 -0.009183 0.009548 +P 8.76047 5.79547 0.0342 -0.000835 0.009548 -0.009183 +P 5.79547 0.0342 8.76047 0.009548 -0.009183 -0.000835 +P 5.79547 8.76047 0.0342 0.009548 -0.000835 -0.009183 +P 8.80524 5.84279 5.84279 -0.003162 0.000541 0.000541 +P 5.84279 8.80524 5.84279 0.000541 -0.003162 0.000541 +P 5.84279 5.84279 8.80524 0.000541 0.000541 -0.003162 +P 2.93601 8.78026 8.78026 0.008215 -0.00035 -0.00035 +P 8.78026 2.93601 8.78026 -0.00035 0.008215 -0.00035 +P 8.78026 8.78026 2.93601 -0.00035 -0.00035 0.008215 +P 2.94642 0.00555 0.00555 0.003016 0.002617 0.002617 +P 0.00555 2.94642 0.00555 0.002617 0.003016 0.002617 +P 0.00555 0.00555 2.94642 0.002617 0.002617 0.003016 +P 2.89362 11.69747 5.88747 0.001105 0.003353 -0.001921 +P 11.69747 2.89362 5.88747 0.003353 0.001105 -0.001921 +P 2.89362 5.88747 11.69747 0.001105 -0.001921 0.003353 +P 11.69747 5.88747 2.89362 0.003353 -0.001921 0.001105 +P 5.88747 2.89362 11.69747 -0.001921 0.001105 0.003353 +P 5.88747 11.69747 2.89362 -0.001921 0.003353 0.001105 +P 2.92612 5.85081 5.85081 0.003693 -0.000391 -0.000391 +P 5.85081 2.92612 5.85081 -0.000391 0.003693 -0.000391 +P 5.85081 5.85081 2.92612 -0.000391 -0.000391 0.003693 +P 2.90018 2.90018 8.79874 -0.008609 -0.008609 -0.009669 +P 2.90018 8.79874 2.90018 -0.008609 -0.009669 -0.008609 +P 8.79874 2.90018 2.90018 -0.009669 -0.008609 -0.008609 +P 2.92805 2.92805 2.92805 0.004049 0.004049 0.004049 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz new file mode 100644 index 0000000000..fa366176c1 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz @@ -0,0 +1,9648 @@ +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-307.9990581 stress="5.18264 3.58043 0.93526 3.58043 5.18264 0.93526 0.93526 0.93526 16.73682" pbc="T T T" +In 8.78064 8.78064 10.0225 0.005372 0.005372 1.085821 +In 8.78064 8.78064 7.53878 0.003084 0.003084 -1.043895 +In 11.6652 11.6652 8.78513 -0.047373 -0.047373 0.069893 +In 0.15904 8.74181 0.19719 -0.046548 0.055278 -0.023013 +In 8.74181 0.15904 0.19719 0.055278 -0.046548 -0.023013 +In 0.15904 8.81947 5.65657 -0.074814 -0.03471 0.111229 +In 11.6652 5.89607 8.77614 -0.040482 0.043006 -0.015984 +In 8.81947 0.15904 5.65657 -0.03471 -0.074814 0.111229 +In 8.81947 5.69472 0.19719 -0.025712 0.094171 -0.056813 +In 5.89607 11.6652 8.77614 0.043006 -0.040482 -0.015984 +In 5.69472 8.81947 0.19719 0.094171 -0.025712 -0.056813 +In 8.74181 5.69472 5.65657 0.044702 0.110765 0.151999 +In 5.69472 8.74181 5.65657 0.110765 0.044702 0.151999 +In 5.89607 5.89607 8.78513 0.0526 0.0526 0.065899 +In 2.93137 8.78064 8.78064 -0.04317 0.00418 0.025876 +In 8.78064 2.93137 8.78064 0.00418 -0.04317 0.025876 +In 8.78064 8.78064 2.96119 0.008171 0.008171 -0.360227 +In 2.93319 0.0066 11.70414 -0.028346 -0.011611 -0.024782 +In 0.0066 2.93319 11.70414 -0.011611 -0.028346 -0.024782 +In 0.01249 0.01249 2.96107 0.153331 0.153331 -0.474962 +In 2.92273 0.00956 5.86179 -0.077183 0.026079 0.078636 +In 0.00956 2.92273 5.86179 0.026079 -0.077183 0.078636 +In 2.92273 5.8442 11.69949 -0.061648 0.013078 -0.013772 +In 0.02833 5.82543 2.97596 -0.022415 0.067557 -0.424022 +In 5.8442 2.92273 11.69949 0.013078 -0.061648 -0.013772 +In 5.82543 0.02833 2.97596 0.067557 -0.022415 -0.424022 +In 2.93319 5.84715 5.85714 -0.00247 -0.027497 0.10459 +In 5.84715 2.93319 5.85714 -0.027497 -0.00247 0.10459 +In 5.84127 5.84127 2.96107 -0.140825 -0.140825 -0.447761 +In 2.91892 2.91892 8.78875 0.042056 0.042056 -0.045732 +In 2.99523 8.76644 2.9888 -0.751487 0.044682 -0.759721 +In 8.76644 2.99523 2.9888 0.044682 -0.751487 -0.759721 +In 2.93644 2.93644 2.91958 -0.086445 -0.086445 -0.014089 +P 10.46166 10.46166 10.70554 -0.030298 -0.030298 -0.041001 +P 10.46166 7.09961 6.85574 -0.035624 0.031802 -0.010003 +P 7.09961 10.46166 6.85574 0.031802 -0.035624 -0.010003 +P 7.09961 7.09961 10.70554 0.018861 0.018861 -0.037834 +P 1.44832 10.2287 7.31336 0.050952 0.015751 -0.041496 +P 1.44832 7.33257 10.24791 0.049317 -0.030693 0.005342 +P 10.2287 1.44832 7.31336 0.015751 0.050952 -0.041496 +P 10.2639 7.29737 1.52804 0.015986 -0.034234 0.031112 +P 7.33257 1.44832 10.24791 -0.030693 0.049317 0.005342 +P 7.29737 10.2639 1.52804 -0.034234 0.015986 0.031112 +P 10.2639 10.2639 4.32572 -0.09965 -0.09965 0.382663 +P 10.2287 4.40544 10.24791 0.038405 -0.022397 0.022959 +P 4.40544 10.2287 10.24791 -0.022397 0.038405 0.022959 +P 7.29737 7.29737 4.32572 0.091159 0.091159 0.372236 +P 7.33257 4.40544 7.31336 -0.036381 -0.025945 -0.059949 +P 4.40544 7.33257 7.31336 -0.025945 -0.036381 -0.059949 +P 1.4414 1.4414 10.23353 0.043289 0.043289 -0.01592 +P 1.56632 10.27411 1.57428 -0.039636 -0.018905 -0.118201 +P 10.27411 1.56632 1.57428 -0.018905 -0.039636 -0.118201 +P 1.56632 7.28717 4.27948 -0.220242 -0.210599 0.66809 +P 1.4414 4.41236 7.32774 0.085504 -0.055926 0.046347 +P 7.28717 1.56632 4.27948 -0.210599 -0.220242 0.66809 +P 4.41236 1.4414 7.32774 -0.055926 0.085504 0.046347 +P 7.28717 4.28744 1.57428 -0.399715 0.437481 -0.500975 +P 4.28744 7.28717 1.57428 0.437481 -0.399715 -0.500975 +P 10.27411 4.28744 4.27948 0.575424 0.529532 0.973906 +P 4.28744 10.27411 4.27948 0.529532 0.575424 0.973906 +P 4.41236 4.41236 10.23353 -0.075757 -0.075757 -0.073467 +P 1.46631 1.46631 4.38832 0.157348 0.157348 0.183222 +P 1.46631 4.38745 1.46544 0.018876 0.007791 -0.08857 +P 4.38745 1.46631 1.46544 0.007791 0.018876 -0.08857 +P 4.38745 4.38745 4.38832 -0.07685 -0.07685 0.22958 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41440589 stress="4.57424 -0.01217 -0.00084 -0.01217 4.57424 -0.00084 -0.00084 -0.00084 14.11931" pbc="T T T" +In 8.78184 8.78184 10.0662 0.00368 0.00368 0.003917 +In 8.78326 8.78326 7.50249 0.003443 0.003443 -0.002444 +In 11.66118 11.66118 8.79531 -0.001952 -0.001952 -0.014921 +In 0.14388 8.73764 0.16973 -0.004955 -0.011761 0.000508 +In 8.73764 0.14388 0.16973 -0.011761 -0.004955 0.000508 +In 0.1434 8.82677 5.69426 0.000523 0.005984 0.006156 +In 11.6633 5.89916 8.77897 -0.001936 0.002306 -7.0e-5 +In 8.82677 0.1434 5.69426 0.005984 0.000523 0.006156 +In 8.82695 5.71505 0.16537 0.005068 -0.000346 0.002833 +In 5.89916 11.6633 8.77897 0.002306 -0.001936 -7.0e-5 +In 5.71505 8.82695 0.16537 -0.000346 0.005068 0.002833 +In 8.73702 5.71459 5.69918 -0.006528 0.004146 -0.000774 +In 5.71459 8.73702 5.69918 0.004146 -0.006528 -0.000774 +In 5.89889 5.89889 8.79267 0.002848 0.002848 -0.009764 +In 2.92777 8.78098 8.78475 -0.00056 0.001104 -0.006318 +In 8.78098 2.92777 8.78475 0.001104 -0.00056 -0.006318 +In 8.78189 8.78189 2.93044 -0.003266 -0.003266 0.001439 +In 2.93339 0.018 11.67726 0.009047 0.004711 0.004149 +In 0.018 2.93339 11.67726 0.004711 0.009047 0.004149 +In 0.03116 0.03116 2.91872 0.005686 0.005686 -0.015908 +In 2.91561 0.02549 5.89474 0.001958 -0.0043 0.001092 +In 0.02549 2.91561 5.89474 -0.0043 0.001958 0.001092 +In 2.91697 5.83245 11.67261 0.000889 0.001835 0.009703 +In 0.03476 5.82543 2.94492 0.003173 -0.006048 0.020416 +In 5.83245 2.91697 11.67261 0.001835 0.000889 0.009703 +In 5.82543 0.03476 2.94492 -0.006048 0.003173 0.020416 +In 2.93663 5.82939 5.89519 0.001904 0.001747 0.001401 +In 5.82939 2.93663 5.89519 0.001747 0.001904 0.001401 +In 5.82409 5.82409 2.92025 -0.002003 -0.002003 -0.018835 +In 2.92472 2.92472 8.78912 0.002892 0.002892 -0.007156 +In 2.93782 8.78059 2.93506 -0.009273 -0.002627 -0.003334 +In 8.78059 2.93782 2.93506 -0.002627 -0.009273 -0.003334 +In 2.92858 2.92858 2.92478 -0.001043 -0.001043 0.006629 +P 10.46543 10.46543 10.69673 -0.000992 -0.000992 0.006148 +P 10.46759 7.09871 6.87866 -0.001417 -0.002009 -0.00787 +P 7.09871 10.46759 6.87866 -0.002009 -0.001417 -0.00787 +P 7.09743 7.09743 10.69062 0.000482 0.000482 0.010601 +P 1.45019 10.23651 7.32869 0.003342 -0.001239 -0.005438 +P 1.44942 7.32884 10.24185 0.009258 -0.001658 0.005521 +P 10.23651 1.45019 7.32869 -0.001239 0.003342 -0.005438 +P 10.26647 7.29723 1.5148 0.007869 -0.01002 0.007299 +P 7.32884 1.44942 10.24185 -0.001658 0.009258 0.005521 +P 7.29723 10.26647 1.5148 -0.01002 0.007869 0.007299 +P 10.26516 10.26516 4.34822 0.010598 0.010598 -0.004662 +P 10.23539 4.40382 10.24192 -0.002008 -0.005513 0.005728 +P 4.40382 10.23539 10.24192 -0.005513 -0.002008 0.005728 +P 7.29868 7.29868 4.34996 -0.01427 -0.01427 -0.010122 +P 7.32533 4.40385 7.32793 0.004564 -0.004458 -0.003291 +P 4.40385 7.32533 7.32793 -0.004458 0.004564 -0.003291 +P 1.44819 1.44819 10.21622 -0.000166 -0.000166 0.007622 +P 1.54792 10.2856 1.51921 0.000921 0.002382 -0.018616 +P 10.2856 1.54792 1.51921 0.002382 0.000921 -0.018616 +P 1.55004 7.27433 4.35139 -0.004041 0.004095 0.003434 +P 1.45109 4.40236 7.35935 -0.003201 0.003473 -0.008366 +P 7.27433 1.55004 4.35139 0.004095 -0.004041 0.003434 +P 4.40236 1.45109 7.35935 0.003473 -0.003201 -0.008366 +P 7.27158 4.3123 1.50949 0.010954 -0.008878 -0.002155 +P 4.3123 7.27158 1.50949 -0.008878 0.010954 -0.002155 +P 10.2932 4.31326 4.35489 -0.009407 -0.001737 -0.000802 +P 4.31326 10.2932 4.35489 -0.001737 -0.009407 -0.000802 +P 4.40341 4.40341 10.21156 0.001751 0.001751 0.014451 +P 1.47767 1.47767 4.41001 -0.007794 -0.007794 0.007944 +P 1.47399 4.37934 1.4451 -0.005274 0.007875 0.002008 +P 4.37934 1.47399 1.4451 0.007875 -0.005274 0.002008 +P 4.3777 4.3777 4.41275 0.01017 0.01017 -0.001368 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41463824 stress="4.56232 -0.05627 0.01878 -0.05627 4.56232 0.01878 0.01878 0.01878 14.09855" pbc="T T T" +In 8.7819 8.7819 10.06702 0.004907 0.004907 -0.010966 +In 8.78355 8.78355 7.50217 0.002894 0.002894 0.010335 +In 11.66123 11.66123 8.79522 -0.003484 -0.003484 -0.016588 +In 0.14405 8.73723 0.16834 -0.011632 -0.014958 0.011362 +In 8.73723 0.14405 0.16834 -0.014958 -0.011632 0.011362 +In 0.14366 8.82739 5.69485 -0.002597 0.00272 0.004842 +In 11.66337 5.89925 8.77934 -0.00254 0.001314 0.002921 +In 8.82739 0.14366 5.69485 0.00272 -0.002597 0.004842 +In 8.82718 5.71452 0.16446 0.005306 0.005812 0.011225 +In 5.89925 11.66337 8.77934 0.001314 -0.00254 0.002921 +In 5.71452 8.82718 0.16446 0.005812 0.005306 0.011225 +In 8.73637 5.71413 5.69959 -0.000702 0.011942 -0.003677 +In 5.71413 8.73637 5.69959 0.011942 -0.000702 -0.003677 +In 5.89915 5.89915 8.79244 0.000499 0.000499 -0.009534 +In 2.92763 8.78093 8.78475 4.4e-5 0.003202 -0.006264 +In 8.78093 2.92763 8.78475 0.003202 4.4e-5 -0.006264 +In 8.78187 8.78187 2.93026 -0.003986 -0.003986 0.006421 +In 2.93329 0.01812 11.67637 0.016482 0.011064 0.009108 +In 0.01812 2.93329 11.67637 0.011064 0.016482 0.009108 +In 0.03166 0.03166 2.91595 0.005068 0.005068 0.002466 +In 2.91672 0.0245 5.89518 -0.006251 0.002935 -0.003256 +In 0.0245 2.91672 5.89518 0.002935 -0.006251 -0.003256 +In 2.91754 5.83315 11.6724 -0.004535 -0.006627 0.014553 +In 0.03513 5.82507 2.94697 0.000481 -0.008941 0.014563 +In 5.83315 2.91754 11.6724 -0.006627 -0.004535 0.014553 +In 5.82507 0.03513 2.94697 -0.008941 0.000481 0.014563 +In 2.93591 5.83021 5.89587 0.010397 -0.00848 -0.002381 +In 5.83021 2.93591 5.89587 -0.00848 0.010397 -0.002381 +In 5.82373 5.82373 2.91677 -0.001436 -0.001436 -0.000288 +In 2.92511 2.92511 8.78891 -0.002707 -0.002707 -0.002164 +In 2.93729 8.78086 2.93546 -0.01866 -0.002336 -0.017229 +In 8.78086 2.93729 2.93546 -0.002336 -0.01866 -0.017229 +In 2.92827 2.92827 2.92541 0.001549 0.001549 0.002819 +P 10.46542 10.46542 10.69622 -6.2e-5 -6.2e-5 0.008673 +P 10.46773 7.09879 6.87968 -0.00341 -0.004901 -0.018487 +P 7.09879 10.46773 6.87968 -0.004901 -0.00341 -0.018487 +P 7.09773 7.09773 10.68997 -0.002698 -0.002698 0.017142 +P 1.45046 10.23695 7.329 0.003293 -0.004325 -0.004021 +P 1.45017 7.32855 10.2419 0.005636 -0.001657 0.000332 +P 10.23695 1.45046 7.329 -0.004325 0.003293 -0.004021 +P 10.26717 7.29599 1.51608 0.00613 -0.00261 -0.003182 +P 7.32855 1.45017 10.2419 -0.001657 0.005636 0.000332 +P 7.29599 10.26717 1.51608 -0.00261 0.00613 -0.003182 +P 10.2657 10.2657 4.34838 0.011613 0.011613 -0.013092 +P 10.23538 4.40346 10.242 -0.000315 -0.004326 -0.000502 +P 4.40346 10.23538 10.242 -0.004326 -0.000315 -0.000502 +P 7.29775 7.29775 4.34964 -0.012033 -0.012033 -0.014548 +P 7.32565 4.40375 7.32816 0.000919 -0.005897 0.000144 +P 4.40375 7.32565 7.32816 -0.005897 0.000919 0.000144 +P 1.44755 1.44755 10.21618 0.00921 0.00921 0.00134 +P 1.5478 10.2864 1.51704 0.006055 -0.013225 -0.007059 +P 10.2864 1.5478 1.51704 -0.013225 0.006055 -0.007059 +P 1.55013 7.27439 4.35198 -0.007038 0.009375 0.004552 +P 1.45061 4.40229 7.35981 -0.000146 0.006858 -0.010225 +P 7.27439 1.55013 4.35198 0.009375 -0.007038 0.004552 +P 4.40229 1.45061 7.35981 0.006858 -0.000146 -0.010225 +P 7.27207 4.31157 1.50901 0.01669 -0.00724 -0.002745 +P 4.31157 7.27207 1.50901 -0.00724 0.01669 -0.002745 +P 10.292 4.31229 4.35482 -0.003138 0.008691 0.005168 +P 4.31229 10.292 4.35482 0.008691 -0.003138 0.005168 +P 4.40352 4.40352 10.21187 0.003436 0.003436 0.010981 +P 1.47759 1.47759 4.41097 -0.012139 -0.012139 0.005357 +P 1.47349 4.38017 1.44528 -0.000189 0.001199 -0.000182 +P 4.38017 1.47349 1.44528 0.001199 -0.000189 -0.000182 +P 4.37824 4.37824 4.41265 0.009501 0.009501 0.002526 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41540125 stress="4.55578 -0.02547 0.01198 -0.02547 4.55578 0.01198 0.01198 0.01198 14.11824" pbc="T T T" +In 8.78237 8.78237 10.06675 -0.002294 -0.002294 -0.000295 +In 8.78402 8.78402 7.50281 0.002529 0.002529 -0.000515 +In 11.66098 11.66098 8.79372 -0.001101 -0.001101 -0.002162 +In 0.1432 8.73561 0.16819 -0.007599 -0.010472 0.007144 +In 8.73561 0.1432 0.16819 -0.010472 -0.007599 0.007144 +In 0.14364 8.82812 5.69574 -0.009235 0.004248 -0.000101 +In 11.66321 5.89942 8.77989 -0.00288 0.001629 0.000896 +In 8.82812 0.14364 5.69574 0.004248 -0.009235 -0.000101 +In 8.82782 5.71459 0.16468 0.007969 0.00657 0.007643 +In 5.89942 11.66321 8.77989 0.001629 -0.00288 0.000896 +In 5.71459 8.82782 0.16468 0.00657 0.007969 0.007643 +In 8.73578 5.71478 5.6996 -0.005895 0.009169 -0.00462 +In 5.71478 8.73578 5.6996 0.009169 -0.005895 -0.00462 +In 5.8994 5.8994 8.79144 -0.00042 -0.00042 0.001879 +In 2.92752 8.78117 8.78421 -0.000399 0.002338 0.000291 +In 8.78117 2.92752 8.78421 0.002338 -0.000399 0.000291 +In 8.78152 8.78152 2.93066 -0.000837 -0.000837 0.00449 +In 2.93462 0.01917 11.67642 0.010019 0.008042 0.00399 +In 0.01917 2.93462 11.67642 0.008042 0.010019 0.00399 +In 0.0325 0.0325 2.91393 0.002769 0.002769 -0.00264 +In 2.91709 0.02396 5.89526 -0.003916 0.00352 -0.00506 +In 0.02396 2.91709 5.89526 0.00352 -0.003916 -0.00506 +In 2.9176 5.83315 11.67347 -0.002831 -0.005847 0.008412 +In 0.03547 5.824 2.94987 -0.001294 -0.003828 0.005135 +In 5.83315 2.9176 11.67347 -0.005847 -0.002831 0.008412 +In 5.824 0.03547 2.94987 -0.003828 -0.001294 0.005135 +In 2.93621 5.83014 5.89621 0.008225 -0.004788 -0.00696 +In 5.83014 2.93621 5.89621 -0.004788 0.008225 -0.00696 +In 5.82332 5.82332 2.91394 -0.002999 -0.002999 -0.004013 +In 2.9252 2.9252 8.78855 0.00076 0.00076 -0.000381 +In 2.93526 8.78088 2.93431 -0.012518 0.004009 -0.005613 +In 8.78088 2.93526 2.93431 0.004009 -0.012518 -0.005613 +In 2.92815 2.92815 2.92616 0.000745 0.000745 0.004887 +P 10.46541 10.46541 10.69655 0.003894 0.003894 0.007573 +P 10.46756 7.09843 6.87892 -0.001749 -0.001297 -0.012401 +P 7.09843 10.46756 6.87892 -0.001297 -0.001749 -0.012401 +P 7.09774 7.09774 10.69091 0.0005 0.0005 0.009797 +P 1.45096 10.23694 7.3289 0.001458 -0.003065 -0.001945 +P 1.45125 7.32818 10.24197 -0.000955 -0.000685 -0.002039 +P 10.23694 1.45096 7.3289 -0.003065 0.001458 -0.001945 +P 10.26825 7.29477 1.51684 -0.000464 -0.000502 0.005058 +P 7.32818 1.45125 10.24197 -0.000685 -0.000955 -0.002039 +P 7.29477 10.26825 1.51684 -0.000502 -0.000464 0.005058 +P 10.26713 10.26713 4.34739 0.003352 0.003352 -0.011793 +P 10.23534 4.40279 10.24203 0.000183 0.001949 -0.003326 +P 4.40279 10.23534 10.24203 0.001949 0.000183 -0.003326 +P 7.29596 7.29596 4.34815 -0.002604 -0.002604 -0.011613 +P 7.32599 4.40317 7.32836 -0.000163 0.000348 -0.002237 +P 4.40317 7.32599 7.32836 0.000348 -0.000163 -0.002237 +P 1.44782 1.44782 10.21627 0.005606 0.005606 -0.002447 +P 1.54823 10.28592 1.51468 -0.001855 -0.005522 -0.002792 +P 10.28592 1.54823 1.51468 -0.005522 -0.001855 -0.002792 +P 1.5496 7.27523 4.35284 -0.001128 0.004233 0.005807 +P 1.45021 4.40282 7.35932 0.00228 0.003008 -0.005669 +P 7.27523 1.5496 4.35284 0.004233 -0.001128 0.005807 +P 4.40282 1.45021 7.35932 0.003008 0.00228 -0.005669 +P 7.2739 4.31036 1.50839 0.004524 0.000982 0.000196 +P 4.31036 7.2739 1.50839 0.000982 0.004524 0.000196 +P 10.29076 4.31224 4.35521 -0.006388 -0.002074 0.002387 +P 4.31224 10.29076 4.35521 -0.002074 -0.006388 0.002387 +P 4.4039 4.4039 10.21306 0.001787 0.001787 0.001772 +P 1.47648 1.47648 4.4122 -0.003027 -0.003027 -0.004468 +P 1.47306 4.38095 1.4454 0.005482 -0.002668 0.012379 +P 4.38095 1.47306 1.4454 -0.002668 0.005482 0.012379 +P 4.37949 4.37949 4.41279 0.001174 0.001174 -0.003224 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41561797 stress="4.55039 -0.00077 0.00684 -0.00077 4.55039 0.00684 0.00684 0.00684 14.13372" pbc="T T T" +In 8.78274 8.78274 10.06653 -0.008236 -0.008236 0.008319 +In 8.78441 8.78441 7.50331 0.002054 0.002054 -0.009264 +In 11.66077 11.66077 8.79252 0.000843 0.000843 0.009837 +In 0.14251 8.73432 0.16807 -0.004144 -0.006374 0.004059 +In 8.73432 0.14251 0.16807 -0.006374 -0.004144 0.004059 +In 0.14363 8.8287 5.69645 -0.014629 0.005243 -0.004325 +In 11.66308 5.89957 8.78033 -0.0031 0.001783 -0.001078 +In 8.8287 0.14363 5.69645 0.005243 -0.014629 -0.004325 +In 8.82833 5.71464 0.16485 0.009814 0.007239 0.004772 +In 5.89957 11.66308 8.78033 0.001783 -0.0031 -0.001078 +In 5.71464 8.82833 0.16485 0.007239 0.009814 0.004772 +In 8.73531 5.7153 5.6996 -0.009789 0.006839 -0.005452 +In 5.7153 8.73531 5.6996 0.006839 -0.009789 -0.005452 +In 5.89961 5.89961 8.79064 -0.001273 -0.001273 0.011325 +In 2.92743 8.78135 8.78378 -0.000652 0.001574 0.005777 +In 8.78135 2.92743 8.78378 0.001574 -0.000652 0.005777 +In 8.78123 8.78123 2.93099 0.001866 0.001866 0.002832 +In 2.93568 0.02001 11.67647 0.004514 0.005313 5.2e-5 +In 0.02001 2.93568 11.67647 0.005313 0.004514 5.2e-5 +In 0.03317 0.03317 2.91231 0.000676 0.000676 -0.005959 +In 2.91738 0.02352 5.89532 -0.002293 0.004328 -0.006591 +In 0.02352 2.91738 5.89532 0.004328 -0.002293 -0.006591 +In 2.91765 5.83314 11.67433 -0.00156 -0.0053 0.003189 +In 0.03575 5.82315 2.9522 -0.002749 0.000436 -0.003022 +In 5.83314 2.91765 11.67433 -0.0053 -0.00156 0.003189 +In 5.82315 0.03575 2.9522 0.000436 -0.002749 -0.003022 +In 2.93646 5.83009 5.89649 0.006437 -0.001889 -0.01085 +In 5.83009 2.93646 5.89649 -0.001889 0.006437 -0.01085 +In 5.82298 5.82298 2.91167 -0.004112 -0.004112 -0.006181 +In 2.92528 2.92528 8.78827 0.003407 0.003407 0.001229 +In 2.93363 8.7809 2.93338 -0.007275 0.009021 0.00379 +In 8.7809 2.93363 2.93338 0.009021 -0.007275 0.00379 +In 2.92805 2.92805 2.92676 0.000206 0.000206 0.006258 +P 10.4654 10.4654 10.69681 0.007113 0.007113 0.006713 +P 10.46741 7.09815 6.87831 -0.000399 0.001614 -0.007531 +P 7.09815 10.46741 6.87831 0.001614 -0.000399 -0.007531 +P 7.09775 7.09775 10.69167 0.003074 0.003074 0.003925 +P 1.45136 10.23693 7.32883 -3.0e-6 -0.002021 -0.000257 +P 1.45212 7.32789 10.24203 -0.006219 0.000104 -0.003965 +P 10.23693 1.45136 7.32883 -0.002021 -3.0e-6 -0.000257 +P 10.26913 7.29379 1.51745 -0.005723 0.001181 0.011675 +P 7.32789 1.45212 10.24203 0.000104 -0.006219 -0.003965 +P 7.29379 10.26913 1.51745 0.001181 -0.005723 0.011675 +P 10.26828 10.26828 4.34659 -0.003246 -0.003246 -0.010759 +P 10.23531 4.40226 10.24204 0.000574 0.006993 -0.00562 +P 4.40226 10.23531 10.24204 0.006993 0.000574 -0.00562 +P 7.29453 7.29453 4.34695 0.004971 0.004971 -0.009223 +P 7.32626 4.4027 7.32852 -0.001029 0.005386 -0.00413 +P 4.4027 7.32626 7.32852 0.005386 -0.001029 -0.00413 +P 1.44804 1.44804 10.21633 0.002738 0.002738 -0.00549 +P 1.54857 10.28554 1.51279 -0.008191 0.000654 0.000589 +P 10.28554 1.54857 1.51279 0.000654 -0.008191 0.000589 +P 1.54918 7.27591 4.35353 0.003652 0.000135 0.006794 +P 1.4499 4.40324 7.35892 0.004236 -7.2e-5 -0.002017 +P 7.27591 1.54918 4.35353 0.000135 0.003652 0.006794 +P 4.40324 1.4499 7.35892 -7.2e-5 0.004236 -0.002017 +P 7.27536 4.30939 1.5079 -0.005181 0.007622 0.002587 +P 4.30939 7.27536 1.5079 0.007622 -0.005181 0.002587 +P 10.28977 4.31221 4.35552 -0.009022 -0.010715 0.000138 +P 4.31221 10.28977 4.35552 -0.010715 -0.009022 0.000138 +P 4.40421 4.40421 10.21401 0.000482 0.000482 -0.005626 +P 1.47559 1.47559 4.41318 0.004226 0.004226 -0.01227 +P 1.47272 4.38157 1.4455 0.010037 -0.005732 0.022485 +P 4.38157 1.47272 1.4455 -0.005732 0.010037 0.022485 +P 4.3805 4.3805 4.4129 -0.005452 -0.005452 -0.007806 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41612634 stress="4.54728 0.02388 0.00075 0.02388 4.54728 0.00075 0.00075 0.00075 14.10072" pbc="T T T" +In 8.78222 8.78222 10.06718 0.005867 0.005867 -0.003956 +In 8.78491 8.78491 7.50279 0.002227 0.002227 0.004107 +In 11.66069 11.66069 8.79255 0.001741 0.001741 0.007549 +In 0.14156 8.73266 0.16837 -0.002591 -0.001526 -0.000769 +In 8.73266 0.14156 0.16837 -0.001526 -0.002591 -0.000769 +In 0.14217 8.82969 5.69659 -0.00558 0.003432 -0.005776 +In 11.66266 5.89986 8.78057 -0.000353 0.00203 -0.010748 +In 8.82969 0.14217 5.69659 0.003432 -0.00558 -0.005776 +In 8.82971 5.7154 0.16547 0.002294 0.000579 0.001979 +In 5.89986 11.66266 8.78057 0.00203 -0.000353 -0.010748 +In 5.7154 8.82971 0.16547 0.000579 0.002294 0.001979 +In 8.73397 5.71639 5.69907 -0.004934 -0.00021 -0.006156 +In 5.71639 8.73397 5.69907 -0.00021 -0.004934 -0.006156 +In 5.89964 5.89964 8.79113 0.001134 0.001134 0.008103 +In 2.9273 8.78166 8.78401 0.001407 -0.002585 0.001325 +In 8.78166 2.9273 8.78401 -0.002585 0.001407 0.001325 +In 8.78119 8.78119 2.93153 0.001744 0.001744 0.001067 +In 2.93697 0.0212 11.67651 0.000723 0.00247 0.000324 +In 0.0212 2.93697 11.67651 0.00247 0.000723 0.000324 +In 0.03377 0.03377 2.91044 -0.000784 -0.000784 -0.004605 +In 2.91738 0.0236 5.89472 -0.000606 0.002576 -0.002036 +In 0.0236 2.91738 5.89472 0.002576 -0.000606 -0.002036 +In 2.91754 5.83262 11.67532 -0.000943 -0.001249 -0.000938 +In 0.03569 5.82252 2.95374 -0.00274 0.001146 0.004497 +In 5.83262 2.91754 11.67532 -0.001249 -0.000943 -0.000938 +In 5.82252 0.03569 2.95374 0.001146 -0.00274 0.004497 +In 2.93729 5.82986 5.89563 0.003532 0.000671 -0.003612 +In 5.82986 2.93729 5.89563 0.000671 0.003532 -0.003612 +In 5.82231 5.82231 2.90926 -0.001875 -0.001875 -0.000238 +In 2.92567 2.92567 8.78817 0.003887 0.003887 -0.002768 +In 2.93163 8.7818 2.93303 -0.001126 -0.0023 0.001467 +In 8.7818 2.93163 2.93303 -0.0023 -0.001126 0.001467 +In 2.928 2.928 2.92785 -0.000278 -0.000278 0.009858 +P 10.4661 10.4661 10.69769 -0.003324 -0.003324 0.005988 +P 10.46726 7.09808 6.87709 -0.001901 -0.00165 -0.001796 +P 7.09808 10.46726 6.87709 -0.00165 -0.001901 -0.001796 +P 7.09807 7.09807 10.69265 -0.002637 -0.002637 0.005418 +P 1.45168 10.23672 7.32874 -0.004655 0.002794 -0.000138 +P 1.45219 7.32766 10.24168 -0.005535 -0.002246 0.002363 +P 10.23672 1.45168 7.32874 0.002794 -0.004655 -0.000138 +P 10.26925 7.29313 1.51909 -0.003315 0.004105 0.011307 +P 7.32766 1.45219 10.24168 -0.002246 -0.005535 0.002363 +P 7.29313 10.26925 1.51909 0.004105 -0.003315 0.011307 +P 10.26887 10.26887 4.3449 -0.002482 -0.002482 -0.009095 +P 10.23534 4.40253 10.2415 0.001699 0.006741 0.001808 +P 4.40253 10.23534 10.2415 0.006741 0.001699 0.001808 +P 7.29389 7.29389 4.34509 0.003505 0.003505 -0.008993 +P 7.32637 4.40286 7.32824 -0.00276 0.00572 0.000995 +P 4.40286 7.32637 7.32824 0.00572 -0.00276 0.000995 +P 1.44849 1.44849 10.21584 0.002292 0.002292 -0.000695 +P 1.54803 10.28529 1.51135 -0.005581 0.005131 -0.004272 +P 10.28529 1.54803 1.51135 0.005131 -0.005581 -0.004272 +P 1.54921 7.27646 4.35476 -0.0026 -0.000465 0.001499 +P 1.45007 4.40357 7.35841 0.003342 -2.0e-5 -0.001281 +P 7.27646 1.54921 4.35476 -0.000465 -0.0026 0.001499 +P 4.40357 1.45007 7.35841 -2.0e-5 0.003342 -0.001281 +P 7.276 4.30938 1.50776 0.002071 0.000756 0.001221 +P 4.30938 7.276 1.50776 0.000756 0.002071 0.001221 +P 10.28809 4.31112 4.35578 -0.002209 -0.001653 0.002225 +P 4.31112 10.28809 4.35578 -0.001653 -0.002209 0.002225 +P 4.4045 4.4045 10.2142 -0.002671 -0.002671 -0.001694 +P 1.47531 1.47531 4.41275 0.003242 0.003242 -0.010742 +P 1.47345 4.38149 1.44782 0.004228 -0.003711 0.011348 +P 4.38149 1.47345 1.44782 -0.003711 0.004228 0.011348 +P 4.38075 4.38075 4.41221 -0.003992 -0.003992 -0.008975 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41623349 stress="4.54701 0.0374 -0.0025 0.0374 4.54701 -0.0025 -0.0025 -0.0025 14.08425" pbc="T T T" +In 8.78193 8.78193 10.06754 0.013311 0.013311 -0.010349 +In 8.78519 8.78519 7.50251 0.002505 0.002505 0.011142 +In 11.66065 11.66065 8.79257 0.002303 0.002303 0.006568 +In 0.14103 8.73174 0.16854 -0.001916 0.000834 -0.003323 +In 8.73174 0.14103 0.16854 0.000834 -0.001916 -0.003323 +In 0.14137 8.83023 5.69666 -0.001045 0.002721 -0.006623 +In 11.66244 5.90002 8.7807 0.000957 0.002298 -0.016126 +In 8.83023 0.14137 5.69666 0.002721 -0.001045 -0.006623 +In 8.83047 5.71582 0.16581 -0.001358 -0.002804 0.000696 +In 5.90002 11.66244 8.7807 0.002298 0.000957 -0.016126 +In 5.71582 8.83047 0.16581 -0.002804 -0.001358 0.000696 +In 8.73322 5.71699 5.69877 -0.002626 -0.003913 -0.006782 +In 5.71699 8.73322 5.69877 -0.003913 -0.002626 -0.006782 +In 5.89966 5.89966 8.7914 0.002452 0.002452 0.006751 +In 2.92723 8.78183 8.78413 0.002525 -0.004843 -0.00094 +In 8.78183 2.92723 8.78413 -0.004843 0.002525 -0.00094 +In 8.78117 8.78117 2.93182 0.001748 0.001748 -7.2e-5 +In 2.93768 0.02186 11.67653 -0.001033 0.001203 0.000467 +In 0.02186 2.93768 11.67653 0.001203 -0.001033 0.000467 +In 0.0341 0.0341 2.9094 -0.001438 -0.001438 -0.004483 +In 2.91738 0.02365 5.89438 0.000213 0.001746 0.000104 +In 0.02365 2.91738 5.89438 0.001746 0.000213 0.000104 +In 2.91748 5.83232 11.67587 -0.00069 0.000733 -0.002895 +In 0.03566 5.82217 2.9546 -0.002811 0.001348 0.009116 +In 5.83232 2.91748 11.67587 0.000733 -0.00069 -0.002895 +In 5.82217 0.03566 2.9546 0.001348 -0.002811 0.009116 +In 2.93775 5.82973 5.89515 0.00221 0.002026 -7.9e-5 +In 5.82973 2.93775 5.89515 0.002026 0.00221 -7.9e-5 +In 5.82194 5.82194 2.90792 -0.000735 -0.000735 0.002739 +In 2.92589 2.92589 8.78811 0.004343 0.004343 -0.00495 +In 2.93051 8.7823 2.93283 0.001846 -0.008344 0.00019 +In 8.7823 2.93051 2.93283 -0.008344 0.001846 0.00019 +In 2.92796 2.92796 2.92846 -0.000549 -0.000549 0.012316 +P 10.46649 10.46649 10.69817 -0.009036 -0.009036 0.005598 +P 10.46718 7.09804 6.87641 -0.002744 -0.003449 0.001339 +P 7.09804 10.46718 6.87641 -0.003449 -0.002744 0.001339 +P 7.09824 7.09824 10.6932 -0.005785 -0.005785 0.006228 +P 1.45185 10.2366 7.32869 -0.007239 0.005451 -7.3e-5 +P 1.45223 7.32754 10.24149 -0.005183 -0.003549 0.005827 +P 10.2366 1.45185 7.32869 0.005451 -0.007239 -7.3e-5 +P 10.26932 7.29276 1.52 -0.001982 0.005693 0.01111 +P 7.32754 1.45223 10.24149 -0.003549 -0.005183 0.005827 +P 7.29276 10.26932 1.52 0.005693 -0.001982 0.01111 +P 10.26919 10.26919 4.34396 -0.002077 -0.002077 -0.008188 +P 10.23536 4.40268 10.2412 0.002316 0.006616 0.005885 +P 4.40268 10.23536 10.2412 0.006616 0.002316 0.005885 +P 7.29353 7.29353 4.34405 0.002696 0.002696 -0.008865 +P 7.32643 4.40295 7.32808 -0.003726 0.005929 0.00379 +P 4.40295 7.32643 7.32808 0.005929 -0.003726 0.00379 +P 1.44873 1.44873 10.21557 0.002043 0.002043 0.001934 +P 1.54773 10.28516 1.51056 -0.004164 0.007586 -0.006965 +P 10.28516 1.54773 1.51056 0.007586 -0.004164 -0.006965 +P 1.54922 7.27677 4.35543 -0.006039 -0.000802 -0.001437 +P 1.45016 4.40375 7.35812 0.002857 -1.2e-5 -0.000902 +P 7.27677 1.54922 4.35543 -0.000802 -0.006039 -0.001437 +P 4.40375 1.45016 7.35812 -1.2e-5 0.002857 -0.000902 +P 7.27636 4.30938 1.50769 0.006049 -0.003026 0.000449 +P 4.30938 7.27636 1.50769 -0.003026 0.006049 0.000449 +P 10.28716 4.31051 4.35592 0.001536 0.003317 0.003354 +P 4.31051 10.28716 4.35592 0.003317 0.001536 0.003354 +P 4.40466 4.40466 10.21431 -0.004419 -0.004419 0.00044 +P 1.47515 1.47515 4.41251 0.002703 0.002703 -0.009912 +P 1.47385 4.38145 1.4491 0.001009 -0.002591 0.005186 +P 4.38145 1.47385 1.4491 -0.002591 0.001009 0.005186 +P 4.38089 4.38089 4.41183 -0.003193 -0.003193 -0.00964 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41651845 stress="4.52893 -0.00999 0.01837 -0.00999 4.52893 0.01837 0.01837 0.01837 14.12024" pbc="T T T" +In 8.78307 8.78307 10.06681 -0.009044 -0.009044 0.007805 +In 8.78578 8.78578 7.50341 0.001462 0.001462 -0.006402 +In 11.66085 11.66085 8.79331 0.000311 0.000311 0.010286 +In 0.14023 8.73079 0.16837 -0.000546 0.000511 0.002661 +In 8.73079 0.14023 0.16837 0.000511 -0.000546 0.002661 +In 0.14034 8.83115 5.69602 0.000708 0.000623 -0.000988 +In 11.66228 5.90045 8.77908 0.001939 -0.000861 -0.006849 +In 8.83115 0.14034 5.69602 0.000623 0.000708 -0.000988 +In 8.83118 5.71599 0.16627 -0.000455 0.002221 0.002355 +In 5.90045 11.66228 8.77908 -0.000861 0.001939 -0.006849 +In 5.71599 8.83118 0.16627 0.002221 -0.000455 0.002355 +In 8.73209 5.71724 5.69769 -0.00213 -0.002645 -0.001699 +In 5.71724 8.73209 5.69769 -0.002645 -0.00213 -0.001699 +In 5.89995 5.89995 8.79245 0.000858 0.000858 0.006873 +In 2.92742 8.78148 8.78418 0.000462 -0.00094 0.001177 +In 8.78148 2.92742 8.78418 -0.00094 0.000462 0.001177 +In 8.78133 8.78133 2.93215 0.000845 0.000845 -0.001811 +In 2.93838 0.02273 11.67661 0.001224 0.001075 0.000271 +In 0.02273 2.93838 11.67661 0.001075 0.001224 0.000271 +In 0.03432 0.03432 2.90773 -0.00112 -0.00112 -0.002023 +In 2.91741 0.02389 5.89402 -0.002373 0.001662 0.001813 +In 0.02389 2.91741 5.89402 0.001662 -0.002373 0.001813 +In 2.91733 5.83208 11.67618 -0.002054 0.000141 0.0015 +In 0.03531 5.82193 2.95656 -0.001751 -0.001059 0.002112 +In 5.83208 2.91733 11.67618 0.000141 -0.002054 0.0015 +In 5.82193 0.03531 2.95656 -0.001059 -0.001751 0.002112 +In 2.93852 5.82981 5.89461 0.001233 0.002885 0.001885 +In 5.82981 2.93852 5.89461 0.002885 0.001233 0.001885 +In 5.82144 5.82144 2.90672 0.001363 0.001363 -0.001464 +In 2.92662 2.92662 8.7875 -0.000931 -0.000931 -0.003247 +In 2.92946 8.78195 2.93263 -0.002544 0.002416 -0.002341 +In 8.78195 2.92946 2.93263 0.002416 -0.002544 -0.002341 +In 2.92787 2.92787 2.9305 -0.000958 -0.000958 -0.001995 +P 10.46593 10.46593 10.69934 0.002824 0.002824 0.001114 +P 10.46678 7.09762 6.87578 -0.007428 0.003011 -0.005235 +P 7.09762 10.46678 6.87578 0.003011 -0.007428 -0.005235 +P 7.0978 7.0978 10.6945 0.009494 0.009494 0.001085 +P 1.45126 10.23707 7.32863 -0.002646 0.000974 0.001005 +P 1.45171 7.32701 10.24192 -0.002507 -0.003059 -0.001418 +P 10.23707 1.45126 7.32863 0.000974 -0.002646 0.001005 +P 10.26918 7.29297 1.52225 0.00228 -0.000659 0.000603 +P 7.32701 1.45171 10.24192 -0.003059 -0.002507 -0.001418 +P 7.29297 10.26918 1.52225 -0.000659 0.00228 0.000603 +P 10.26933 10.26933 4.34199 0.001756 0.001756 -0.001514 +P 10.23564 4.40358 10.24151 0.004398 0.001736 -0.000881 +P 4.40358 10.23564 10.24151 0.001736 0.004398 -0.000881 +P 7.29343 7.29343 4.34191 -0.000952 -0.000952 -0.000822 +P 7.32609 4.40371 7.32832 -0.002983 0.003399 0.00209 +P 4.40371 7.32609 7.32832 0.003399 -0.002983 0.00209 +P 1.44923 1.44923 10.21548 0.004369 0.004369 0.000362 +P 1.54693 10.28585 1.50889 0.005552 -0.003858 -0.000761 +P 10.28585 1.54693 1.50889 -0.003858 0.005552 -0.000761 +P 1.54858 7.27703 4.35604 -0.002275 -0.00035 0.000877 +P 1.45058 4.40395 7.3577 0.002983 -0.000571 -0.004037 +P 7.27703 1.54858 4.35604 -0.00035 -0.002275 0.000877 +P 4.40395 1.45058 7.3577 -0.000571 0.002983 -0.004037 +P 7.27743 4.30904 1.50765 -0.002093 -0.002564 -0.002642 +P 4.30904 7.27743 1.50765 -0.002564 -0.002093 -0.002642 +P 10.28628 4.3102 4.35646 0.001268 -0.002065 0.000618 +P 4.3102 10.28628 4.35646 -0.002065 0.001268 0.000618 +P 4.40436 4.40436 10.21448 -0.000719 -0.000719 0.002818 +P 1.47527 1.47527 4.41114 -0.004738 -0.004738 0.003624 +P 1.47442 4.38111 1.45111 -0.003333 0.003058 -0.001542 +P 4.38111 1.47442 1.45111 0.003058 -0.003333 -0.001542 +P 4.38069 4.38069 4.41034 0.003171 0.003171 0.004167 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41651996 stress="4.53186 -0.0117 0.0191 -0.0117 4.53186 0.0191 0.0191 0.0191 14.12533" pbc="T T T" +In 8.78317 8.78317 10.06675 -0.010677 -0.010677 0.00917 +In 8.78583 8.78583 7.50348 0.001552 0.001552 -0.007697 +In 11.66087 11.66087 8.79337 0.000167 0.000167 0.010571 +In 0.14016 8.73072 0.16835 -0.000535 0.000399 0.0031 +In 8.73072 0.14016 0.16835 0.000399 -0.000535 0.0031 +In 0.14026 8.83122 5.69597 0.000736 0.000547 -0.000568 +In 11.66227 5.90049 8.77895 0.001982 -0.001049 -0.006234 +In 8.83122 0.14026 5.69597 0.000547 0.000736 -0.000568 +In 8.83124 5.716 0.16631 -0.000278 0.002609 0.002538 +In 5.90049 11.66227 8.77895 -0.001049 0.001982 -0.006234 +In 5.716 8.83124 0.16631 0.002609 -0.000278 0.002538 +In 8.732 5.71726 5.69761 -0.002186 -0.002541 -0.001393 +In 5.71726 8.732 5.69761 -0.002541 -0.002186 -0.001393 +In 5.89997 5.89997 8.79254 0.000758 0.000758 0.007011 +In 2.92744 8.78145 8.78418 0.000263 -0.000596 0.001362 +In 8.78145 2.92744 8.78418 -0.000596 0.000263 0.001362 +In 8.78135 8.78135 2.93218 0.000794 0.000794 -0.001923 +In 2.93843 0.0228 11.67661 0.001473 0.001181 0.000254 +In 0.0228 2.93843 11.67661 0.001181 0.001473 0.000254 +In 0.03434 0.03434 2.9076 -0.001063 -0.001063 -0.00209 +In 2.91741 0.02391 5.89399 -0.002557 0.001691 0.001932 +In 0.02391 2.91741 5.89399 0.001691 -0.002557 0.001932 +In 2.91732 5.83206 11.6762 -0.002177 6.8e-5 0.00188 +In 0.03529 5.82191 2.95672 -0.001683 -0.001271 0.001745 +In 5.83206 2.91732 11.6762 6.8e-5 -0.002177 0.00188 +In 5.82191 0.03529 2.95672 -0.001271 -0.001683 0.001745 +In 2.93858 5.82982 5.89456 0.001225 0.002932 0.002008 +In 5.82982 2.93858 5.89456 0.002932 0.001225 0.002008 +In 5.8214 5.8214 2.90662 0.001469 0.001469 -0.001975 +In 2.92668 2.92668 8.78745 -0.00126 -0.00126 -0.003181 +In 2.92938 8.78192 2.93261 -0.003021 0.003243 -0.002561 +In 8.78192 2.92938 2.93261 0.003243 -0.003021 -0.002561 +In 2.92786 2.92786 2.93067 -0.001019 -0.001019 -0.002897 +P 10.46588 10.46588 10.69943 0.00367 0.00367 0.000769 +P 10.46675 7.09759 6.87573 -0.007747 0.003489 -0.00571 +P 7.09759 10.46675 6.87573 0.003489 -0.007747 -0.00571 +P 7.09776 7.09776 10.69461 0.010574 0.010574 0.000623 +P 1.45121 10.23711 7.32863 -0.002318 0.000654 0.001066 +P 1.45167 7.32697 10.24195 -0.002311 -0.003001 -0.001975 +P 10.23711 1.45121 7.32863 0.000654 -0.002318 0.001066 +P 10.26917 7.29299 1.52243 0.002578 -0.001144 -0.000222 +P 7.32697 1.45167 10.24195 -0.003001 -0.002311 -0.001975 +P 7.29299 10.26917 1.52243 -0.001144 0.002578 -0.000222 +P 10.26934 10.26934 4.34184 0.001987 0.001987 -0.000929 +P 10.23566 4.40366 10.24154 0.004538 0.001362 -0.00137 +P 4.40366 10.23566 10.24154 0.001362 0.004538 -0.00137 +P 7.29342 7.29342 4.34174 -0.001221 -0.001221 -0.000122 +P 7.32606 4.40377 7.32834 -0.002941 0.003191 0.001924 +P 4.40377 7.32606 7.32834 0.003191 -0.002941 0.001924 +P 1.44927 1.44927 10.21547 0.004528 0.004528 0.000287 +P 1.54687 10.2859 1.50876 0.006274 -0.004717 -0.000174 +P 10.2859 1.54687 1.50876 -0.004717 0.006274 -0.000174 +P 1.54852 7.27705 4.35609 -0.002014 -0.00033 0.000973 +P 1.45061 4.40397 7.35767 0.003008 -0.00061 -0.004295 +P 7.27705 1.54852 4.35609 -0.00033 -0.002014 0.000973 +P 4.40397 1.45061 7.35767 -0.00061 0.003008 -0.004295 +P 7.27751 4.30901 1.50765 -0.002771 -0.002529 -0.00286 +P 4.30901 7.27751 1.50765 -0.002529 -0.002771 -0.00286 +P 10.28621 4.31017 4.3565 0.0013 -0.002426 0.000401 +P 4.31017 10.28621 4.3565 -0.002426 0.0013 0.000401 +P 4.40433 4.40433 10.2145 -0.000445 -0.000445 0.002988 +P 1.47528 1.47528 4.41103 -0.005229 -0.005229 0.004671 +P 1.47446 4.38109 1.45128 -0.003683 0.003479 -0.002092 +P 4.38109 1.47446 1.45128 0.003479 -0.003683 -0.002092 +P 4.38068 4.38068 4.41022 0.00363 0.00363 0.005266 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41670613 stress="4.55216 -0.01648 0.01408 -0.01648 4.55216 0.01408 0.01408 0.01408 14.10056" pbc="T T T" +In 8.78261 8.78261 10.06737 0.00391 0.00391 -0.003915 +In 8.78634 8.78634 7.50313 0.001642 0.001642 0.005169 +In 11.661 11.661 8.79497 0.000799 0.000799 0.003977 +In 0.13965 8.73023 0.1686 0.001768 -0.00036 0.00112 +In 8.73023 0.13965 0.1686 -0.00036 0.001768 0.00112 +In 0.13976 8.8318 5.69554 0.000981 0.000202 0.002971 +In 11.66241 5.90061 8.77734 -4.3e-5 -0.001386 -0.002496 +In 8.8318 0.13976 5.69554 0.000202 0.000981 0.002971 +In 8.83161 5.71639 0.16685 0.002555 -0.000876 0.002102 +In 5.90061 11.66241 8.77734 -0.001386 -4.3e-5 -0.002496 +In 5.71639 8.83161 0.16685 -0.000876 0.002555 0.002102 +In 8.73113 5.71712 5.69684 -0.002124 -0.003007 0.000129 +In 5.71712 8.73113 5.69684 -0.003007 -0.002124 0.000129 +In 5.90022 5.90022 8.79391 -0.000103 -0.000103 0.007119 +In 2.92757 8.7812 8.78435 -0.000674 0.002343 0.001796 +In 8.7812 2.92757 8.78435 0.002343 -0.000674 0.001796 +In 8.78153 8.78153 2.93215 -0.000298 -0.000298 -0.000808 +In 2.93899 0.02343 11.67668 0.002334 -0.000271 -0.001173 +In 0.02343 2.93899 11.67668 -0.000271 0.002334 -0.001173 +In 0.03434 0.03434 2.90643 -0.00014 -0.00014 -0.003765 +In 2.91714 0.02424 5.894 -0.003322 -0.001446 0.003036 +In 0.02424 2.91714 5.894 -0.001446 -0.003322 0.003036 +In 2.91699 5.83192 11.67658 -0.00317 -0.000599 -0.000196 +In 0.0349 5.82163 2.95802 -0.000332 -0.001931 -0.001536 +In 5.83192 2.91699 11.67658 -0.000599 -0.00317 -0.000196 +In 5.82163 0.0349 2.95802 -0.001931 -0.000332 -0.001536 +In 2.93914 5.83019 5.89448 0.0012 0.003023 0.000829 +In 5.83019 2.93914 5.89448 0.003023 0.0012 0.000829 +In 5.82128 5.82128 2.90572 0.000778 0.000778 -0.003483 +In 2.92694 2.92694 8.78675 -0.000121 -0.000121 -0.000811 +In 2.92845 8.78209 2.93221 0.000282 0.001103 0.001623 +In 8.78209 2.92845 2.93221 0.001103 0.000282 0.001623 +In 2.92769 2.92769 2.93149 -0.000398 -0.000398 -0.005669 +P 10.46598 10.46598 10.70017 -0.002575 -0.002575 0.000788 +P 10.46566 7.09774 6.87475 -0.002711 0.00257 -0.006808 +P 7.09774 10.46566 6.87475 0.00257 -0.002711 -0.006808 +P 7.0987 7.0987 10.69541 0.000186 0.000186 0.002527 +P 1.45061 10.23745 7.32871 0.00105 -0.001771 0.004381 +P 1.45111 7.32633 10.24197 -0.000366 0.000367 -0.004171 +P 10.23745 1.45061 7.32871 -0.001771 0.00105 0.004381 +P 10.26938 7.29298 1.52367 0.002639 -0.003143 -0.003811 +P 7.32633 1.45111 10.24197 0.000367 -0.000366 -0.004171 +P 7.29298 10.26938 1.52367 -0.003143 0.002639 -0.003811 +P 10.26964 10.26964 4.34063 0.001838 0.001838 0.002159 +P 10.23632 4.40431 10.24156 0.000761 -0.000261 -0.004183 +P 4.40431 10.23632 10.24156 -0.000261 0.000761 -0.004183 +P 7.29323 7.29323 4.34052 -0.001154 -0.001154 0.001923 +P 7.32554 4.40455 7.32869 0.001032 0.0001 0.002876 +P 4.40455 7.32554 7.32869 0.0001 0.001032 0.002876 +P 1.45006 1.45006 10.21545 0.002973 0.002973 0.001982 +P 1.54712 10.28576 1.5078 0.003511 -0.001711 3.1e-5 +P 10.28576 1.54712 1.5078 -0.001711 0.003511 3.1e-5 +P 1.54793 7.27715 4.35654 0.003587 0.000846 0.000184 +P 1.45119 4.40402 7.35695 0.00124 -0.000644 -0.004375 +P 7.27715 1.54793 4.35654 0.000846 0.003587 0.000184 +P 4.40402 1.45119 7.35695 -0.000644 0.00124 -0.004375 +P 7.2778 4.30853 1.50731 -0.00252 -0.000647 -0.001155 +P 4.30853 7.2778 1.50731 -0.000647 -0.00252 -0.001155 +P 10.28586 4.30972 4.35684 -0.000837 -0.005916 9.3e-5 +P 4.30972 10.28586 4.35684 -0.005916 -0.000837 9.3e-5 +P 4.40411 4.40411 10.21493 0.000383 0.000383 0.003233 +P 1.47477 1.47477 4.41079 -0.004255 -0.004255 0.004118 +P 1.47437 4.38129 1.45217 -0.003226 0.003135 -0.001464 +P 4.38129 1.47437 1.45217 0.003135 -0.003226 -0.001464 +P 4.38098 4.38098 4.40997 0.003199 0.003199 0.005849 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41673275 stress="4.56003 -0.01796 0.01231 -0.01796 4.56003 0.01231 0.01231 0.01231 14.09295" pbc="T T T" +In 8.78242 8.78242 10.06758 0.008963 0.008963 -0.00842 +In 8.78651 8.78651 7.50301 0.001869 0.001869 0.009561 +In 11.66105 11.66105 8.79552 0.001053 0.001053 0.001993 +In 0.13947 8.73006 0.16869 0.002371 -0.000819 0.000494 +In 8.73006 0.13947 0.16869 -0.000819 0.002371 0.000494 +In 0.13959 8.832 5.69539 0.000852 0.000299 0.004034 +In 11.66246 5.90066 8.77678 -0.000745 -0.001463 -0.001516 +In 8.832 0.13959 5.69539 0.000299 0.000852 0.004034 +In 8.83174 5.71652 0.16704 0.00371 -0.001971 0.002185 +In 5.90066 11.66246 8.77678 -0.001463 -0.000745 -0.001516 +In 5.71652 8.83174 0.16704 -0.001971 0.00371 0.002185 +In 8.73082 5.71707 5.69658 -0.002215 -0.003185 0.000563 +In 5.71707 8.73082 5.69658 -0.003185 -0.002215 0.000563 +In 5.90031 5.90031 8.79439 -0.000322 -0.000322 0.007514 +In 2.92762 8.7811 8.78442 -0.000903 0.003197 0.002055 +In 8.7811 2.92762 8.78442 0.003197 -0.000903 0.002055 +In 8.78159 8.78159 2.93214 -0.000543 -0.000543 -0.00041 +In 2.93918 0.02365 11.67671 0.002835 -0.000545 -0.001632 +In 0.02365 2.93918 11.67671 -0.000545 0.002835 -0.001632 +In 0.03434 0.03434 2.90602 0.000182 0.000182 -0.004744 +In 2.91705 0.02435 5.894 -0.003713 -0.002399 0.003405 +In 0.02435 2.91705 5.894 -0.002399 -0.003713 0.003405 +In 2.91688 5.83188 11.67672 -0.003671 -0.000924 -0.00073 +In 0.03477 5.82153 2.95848 7.9e-5 -0.002205 -0.002503 +In 5.83188 2.91688 11.67672 -0.000924 -0.003671 -0.00073 +In 5.82153 0.03477 2.95848 -0.002205 7.9e-5 -0.002503 +In 2.93934 5.83032 5.89445 0.001416 0.003191 0.000351 +In 5.83032 2.93934 5.89445 0.003191 0.001416 0.000351 +In 5.82124 5.82124 2.90541 0.000464 0.000464 -0.004325 +In 2.92703 2.92703 8.78651 0.000362 0.000362 -0.000163 +In 2.92812 8.78215 2.93207 0.001164 0.000365 0.002972 +In 8.78215 2.92812 2.93207 0.000365 0.001164 0.002972 +In 2.92764 2.92764 2.93177 -0.00022 -0.00022 -0.006422 +P 10.46601 10.46601 10.70043 -0.004742 -0.004742 0.000812 +P 10.46528 7.09779 6.8744 -0.000963 0.002238 -0.007179 +P 7.09779 10.46528 6.8744 0.002238 -0.000963 -0.007179 +P 7.09902 7.09902 10.69569 -0.003443 -0.003443 0.003188 +P 1.4504 10.23756 7.32874 0.002199 -0.00261 0.005521 +P 1.45092 7.32611 10.24197 0.000299 0.001523 -0.004935 +P 10.23756 1.4504 7.32874 -0.00261 0.002199 0.005521 +P 10.26945 7.29298 1.5241 0.002638 -0.003837 -0.005052 +P 7.32611 1.45092 10.24197 0.001523 0.000299 -0.004935 +P 7.29298 10.26945 1.5241 -0.003837 0.002638 -0.005052 +P 10.26974 10.26974 4.34021 0.001764 0.001764 0.003227 +P 10.23655 4.40454 10.24156 -0.000556 -0.000833 -0.00515 +P 4.40454 10.23655 10.24156 -0.000833 -0.000556 -0.00515 +P 7.29316 7.29316 4.3401 -0.001143 -0.001143 0.002637 +P 7.32536 4.40482 7.32881 0.002398 -0.000986 0.003198 +P 4.40482 7.32536 7.32881 -0.000986 0.002398 0.003198 +P 1.45034 1.45034 10.21544 0.002416 0.002416 0.002581 +P 1.54721 10.28571 1.50747 0.002535 -0.000676 0.000119 +P 10.28571 1.54721 1.50747 -0.000676 0.002535 0.000119 +P 1.54773 7.27719 4.35669 0.005504 0.00124 -0.000107 +P 1.45139 4.40403 7.3567 0.000618 -0.000667 -0.004406 +P 7.27719 1.54773 4.35669 0.00124 0.005504 -0.000107 +P 4.40403 1.45139 7.3567 -0.000667 0.000618 -0.004406 +P 7.2779 4.30837 1.50719 -0.002459 -5.0e-6 -0.00057 +P 4.30837 7.2779 1.50719 -5.0e-6 -0.002459 -0.00057 +P 10.28574 4.30957 4.35696 -0.00157 -0.007117 -1.7e-5 +P 4.30957 10.28574 4.35696 -0.007117 -0.00157 -1.7e-5 +P 4.40403 4.40403 10.21508 0.00066 0.00066 0.003323 +P 1.47459 1.47459 4.41071 -0.0039 -0.0039 0.003919 +P 1.47434 4.38136 1.45249 -0.003082 0.002997 -0.001254 +P 4.38136 1.47434 1.45249 0.002997 -0.003082 -0.001254 +P 4.38108 4.38108 4.40988 0.003033 0.003033 0.006039 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.31567038 stress="5.20131 0.46634 -0.09662 0.46634 5.20131 -0.09662 -0.09662 -0.09662 13.94604" pbc="T T T" +In 8.7809 8.7809 10.07488 -0.009865 -0.009865 -0.186417 +In 8.78079 8.78079 7.48842 0.005736 0.005736 0.192693 +In 11.66292 11.66292 8.7885 -0.019973 -0.019973 0.002601 +In 0.15679 8.74448 0.19608 -0.044746 -0.00543 -0.071512 +In 8.74448 0.15679 0.19608 -0.00543 -0.044746 -0.071512 +In 0.15543 8.81779 5.66194 -0.05987 0.016739 0.144585 +In 11.66325 5.89815 8.77537 -0.018806 0.023281 -0.038617 +In 8.81779 0.15543 5.66194 0.016739 -0.05987 0.144585 +In 8.81823 5.69926 0.19444 0.028132 0.081561 -0.105351 +In 5.89815 11.66325 8.77537 0.023281 -0.018806 -0.038617 +In 5.69926 8.81823 0.19444 0.081561 0.028132 -0.105351 +In 8.74397 5.70006 5.66391 -0.03743 0.078847 0.165659 +In 5.70006 8.74397 5.66391 0.078847 -0.03743 0.165659 +In 5.89861 5.89861 8.78831 0.015835 0.015835 0.009062 +In 2.92928 8.78084 8.78189 -0.008679 -0.003179 -0.008022 +In 8.78084 2.92928 8.78189 -0.003179 -0.008679 -0.008022 +In 8.78103 8.78103 2.94381 -0.001784 -0.001784 -0.128239 +In 2.93182 0.00604 11.70294 0.002752 0.020043 -0.061198 +In 0.00604 2.93182 11.70294 0.020043 0.002752 -0.061198 +In 0.01989 0.01989 2.93816 0.056112 0.056112 -0.11332 +In 2.91901 0.01082 5.86558 -0.066163 0.100746 0.151949 +In 0.01082 2.91901 5.86558 0.100746 -0.066163 0.151949 +In 2.91976 5.84483 11.69882 -0.031597 -0.054807 -0.098352 +In 0.02725 5.82869 2.9555 0.046142 0.029644 -0.169216 +In 5.84483 2.91976 11.69882 -0.054807 -0.031597 -0.098352 +In 5.82869 0.02725 2.9555 0.029644 0.046142 -0.169216 +In 2.93307 5.84583 5.86218 0.029152 -0.072642 0.139079 +In 5.84583 2.93307 5.86218 -0.072642 0.029152 0.139079 +In 5.83448 5.83448 2.93947 -0.04727 -0.04727 -0.06603 +In 2.92095 2.92095 8.78654 0.040782 0.040782 -0.045083 +In 2.95898 8.7686 2.95215 -0.073741 0.107287 -0.085796 +In 8.7686 2.95898 2.95215 0.107287 -0.073741 -0.085796 +In 2.93227 2.93227 2.9189 -0.025656 -0.025656 0.026694 +P 10.4602 10.4602 10.70356 0.052315 0.052315 0.034079 +P 10.45994 7.10115 6.85526 0.0627 -0.023772 0.045208 +P 7.10115 10.45994 6.85526 -0.023772 0.0627 0.045208 +P 7.10052 7.10052 10.70371 -0.036232 -0.036232 0.005608 +P 1.45078 10.22946 7.31136 0.001036 0.01459 0.014832 +P 1.4507 7.33109 10.24817 0.002895 0.002438 0.025165 +P 10.22946 1.45078 7.31136 0.01459 0.001036 0.014832 +P 10.26467 7.29572 1.52954 -0.006431 0.013081 -0.06348 +P 7.33109 1.4507 10.24817 0.002438 0.002895 0.025165 +P 7.29572 10.26467 1.52954 0.013081 -0.006431 -0.06348 +P 10.25909 10.25909 4.34418 0.010917 0.010917 0.090237 +P 10.23055 4.40436 10.24902 0.009862 -0.007922 0.02899 +P 4.40436 10.23055 10.24902 -0.007922 0.009862 0.02899 +P 7.30177 7.30177 4.34368 -0.001611 -0.001611 0.089808 +P 7.33082 4.40419 7.31047 -0.010759 -0.004778 0.010181 +P 4.40419 7.33082 7.31047 -0.004778 -0.010759 0.010181 +P 1.44349 1.44349 10.23276 0.013181 0.013181 0.002011 +P 1.5644 10.27319 1.56858 -0.119549 0.104812 -0.234482 +P 10.27319 1.5644 1.56858 0.104812 -0.119549 -0.234482 +P 1.55569 7.27701 4.31171 -0.073749 -0.067829 0.257684 +P 1.44553 4.40966 7.32998 0.043297 -0.046115 0.078919 +P 7.27701 1.55569 4.31171 -0.067829 -0.073749 0.257684 +P 4.40966 1.44553 7.32998 -0.046115 0.043297 0.078919 +P 7.26789 4.30855 1.55011 -0.073256 0.11143 -0.229531 +P 4.30855 7.26789 1.55011 0.11143 -0.073256 -0.229531 +P 10.30187 4.31299 4.32646 -0.041715 0.01432 0.172138 +P 4.31299 10.30187 4.32646 0.01432 -0.041715 0.172138 +P 4.4087 4.4087 10.22999 -0.044687 -0.044687 -0.03256 +P 1.4739 1.4739 4.39716 0.044434 0.044434 0.061729 +P 1.46722 4.38783 1.46117 0.019578 -0.026082 -0.077 +P 4.38783 1.46722 1.46117 -0.026082 0.019578 -0.077 +P 4.38374 4.38374 4.39939 -0.037555 -0.037555 0.073462 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41692986 stress="4.56288 0.00977 0.02362 0.00977 4.56288 0.02362 0.02362 0.02362 14.11639" pbc="T T T" +In 8.78303 8.78303 10.06709 -0.000887 -0.000887 0.004325 +In 8.78716 8.78716 7.50386 0.001225 0.001225 -0.003928 +In 11.66128 11.66128 8.79709 0.001181 0.001181 -0.001261 +In 0.13933 8.72956 0.16896 0.004991 -0.000984 -0.002463 +In 8.72956 0.13933 0.16896 -0.000984 0.004991 -0.002463 +In 0.13928 8.83251 5.69552 0.003899 0.000606 0.00211 +In 11.66248 5.90059 8.77526 -0.002029 0.000573 -0.004415 +In 8.83251 0.13928 5.69552 0.000606 0.003899 0.00211 +In 8.83249 5.71661 0.16775 0.001159 -0.005356 -0.002981 +In 5.90059 11.66248 8.77526 0.000573 -0.002029 -0.004415 +In 5.71661 8.83249 0.16775 -0.005356 0.001159 -0.002981 +In 8.72982 5.71657 5.69601 0.000156 -0.003217 0.000119 +In 5.71657 8.72982 5.69601 -0.003217 0.000156 0.000119 +In 5.90048 5.90048 8.79643 -0.000599 -0.000599 0.000623 +In 2.92763 8.78127 8.78481 0.000522 0.001171 0.000672 +In 8.78127 2.92763 8.78481 0.001171 0.000522 0.000672 +In 8.78168 8.78168 2.93206 -0.000596 -0.000596 0.000209 +In 2.93998 0.0241 11.67657 0.002252 -0.002804 -0.002714 +In 0.0241 2.93998 11.67657 -0.002804 0.002252 -0.002714 +In 0.03436 0.03436 2.90448 -0.000126 -0.000126 -0.00268 +In 2.91637 0.02434 5.89442 -0.003443 -0.003908 0.002669 +In 0.02434 2.91637 5.89442 -0.003908 -0.003443 0.002669 +In 2.91617 5.83166 11.67695 -0.002729 0.001623 -0.003476 +In 0.03446 5.82103 2.95926 0.000235 -6.2e-5 0.002799 +In 5.83166 2.91617 11.67695 0.001623 -0.002729 -0.003476 +In 5.82103 0.03446 2.95926 -6.2e-5 0.000235 0.002799 +In 2.93998 5.83101 5.89443 0.002043 0.002253 0.000814 +In 5.83101 2.93998 5.89443 0.002253 0.002043 0.000814 +In 5.8212 5.8212 2.90414 -0.000576 -0.000576 0.00035 +In 2.9273 2.9273 8.78591 0.002833 0.002833 0.000442 +In 2.92749 8.78233 2.9321 0.003757 -0.004735 -7.8e-5 +In 8.78233 2.92749 2.9321 -0.004735 0.003757 -7.8e-5 +In 2.92747 2.92747 2.93169 0.000804 0.000804 0.001987 +P 10.46553 10.46553 10.70114 0.00117 0.00117 0.004134 +P 10.46426 7.09819 6.87272 0.001027 -0.002609 -0.001121 +P 7.09819 10.46426 6.87272 -0.002609 0.001027 -0.001121 +P 7.09939 7.09939 10.69673 0.003063 0.003063 0.00385 +P 1.45017 10.23753 7.32947 0.000117 -0.00125 0.005906 +P 1.45049 7.32577 10.2414 0.000377 0.002106 -0.002902 +P 10.23753 1.45017 7.32947 -0.00125 0.000117 0.005906 +P 10.26994 7.29252 1.52453 0.000763 -0.000268 -0.001617 +P 7.32577 1.45049 10.2414 0.002106 0.000377 -0.002902 +P 7.29252 10.26994 1.52453 -0.000268 0.000763 -0.001617 +P 10.2702 10.2702 4.3396 0.000886 0.000886 0.001389 +P 10.23703 4.40499 10.24096 -0.002472 -6.9e-5 -0.001804 +P 4.40499 10.23703 10.24096 -6.9e-5 -0.002472 -0.001804 +P 7.29286 7.29286 4.3394 -0.000973 -0.000973 9.4e-5 +P 7.32521 4.40535 7.32949 0.002606 -0.00222 0.006258 +P 4.40535 7.32521 7.32949 -0.00222 0.002606 0.006258 +P 1.45128 1.45128 10.21573 -0.000604 -0.000604 0.00282 +P 1.54772 10.28551 1.50669 0.000156 0.001987 -0.001513 +P 10.28551 1.54772 1.50669 0.001987 0.000156 -0.001513 +P 1.5479 7.27743 4.35705 0.000458 0.000112 -0.00044 +P 1.45194 4.40399 7.35558 -0.001187 0.000102 -0.001038 +P 7.27743 1.5479 4.35705 0.000112 0.000458 -0.00044 +P 4.40399 1.45194 7.35558 0.000102 -0.001187 -0.001038 +P 7.27785 4.30797 1.50684 0.002091 -0.001614 3.2e-5 +P 4.30797 7.27785 1.50684 -0.001614 0.002091 3.2e-5 +P 10.28526 4.30834 4.35725 0.001171 -0.000904 0.002246 +P 4.30834 10.28526 4.35725 -0.000904 0.001171 0.002246 +P 4.40393 4.40393 10.21583 -0.001918 -0.001918 0.00208 +P 1.47369 1.47369 4.41097 0.001206 0.001206 -0.003072 +P 1.47389 4.38189 1.45308 -0.000178 -0.001406 -0.001089 +P 4.38189 1.47389 1.45308 -0.001406 -0.000178 -0.001089 +P 4.38169 4.38169 4.4104 -0.000958 -0.000958 -0.003318 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41695404 stress="4.56491 0.0166 0.02652 0.0166 4.56491 0.02652 0.02652 0.02652 14.12386" pbc="T T T" +In 8.78319 8.78319 10.06696 -0.003037 -0.003037 0.007167 +In 8.78733 8.78733 7.50408 0.001363 0.001363 -0.007066 +In 11.66134 11.66134 8.7975 0.001354 0.001354 -0.001326 +In 0.13929 8.72943 0.16903 0.005559 -0.001436 -0.003032 +In 8.72943 0.13929 0.16903 -0.001436 0.005559 -0.003032 +In 0.1392 8.83265 5.69556 0.00445 0.001091 0.001692 +In 11.66249 5.90057 8.77486 -0.002365 0.001076 -0.005655 +In 8.83265 0.1392 5.69556 0.001091 0.00445 0.001692 +In 8.83269 5.71663 0.16794 0.000785 -0.006225 -0.004063 +In 5.90057 11.66249 8.77486 0.001076 -0.002365 -0.005655 +In 5.71663 8.83269 0.16794 -0.006225 0.000785 -0.004063 +In 8.72956 5.71643 5.69586 0.000187 -0.003596 -0.000431 +In 5.71643 8.72956 5.69586 -0.003596 0.000187 -0.000431 +In 5.90052 5.90052 8.79697 -0.000615 -0.000615 -0.000356 +In 2.92763 8.78132 8.78491 0.000902 0.000776 0.000636 +In 8.78132 2.92763 8.78491 0.000776 0.000902 0.000636 +In 8.7817 8.7817 2.93204 -0.000565 -0.000565 0.000278 +In 2.94019 0.02422 11.67654 0.002638 -0.003062 -0.003096 +In 0.02422 2.94019 11.67654 -0.003062 0.002638 -0.003096 +In 0.03437 0.03437 2.90408 -0.000201 -0.000201 -0.002621 +In 2.9162 0.02433 5.89453 -0.003713 -0.004321 0.002663 +In 0.02433 2.9162 5.89453 -0.004321 -0.003713 0.002663 +In 2.91598 5.8316 11.67701 -0.002974 0.002141 -0.004059 +In 0.03438 5.8209 2.95946 3.5e-5 0.000151 0.004688 +In 5.8316 2.91598 11.67701 0.002141 -0.002974 -0.004059 +In 5.8209 0.03438 2.95946 0.000151 3.5e-5 0.004688 +In 2.94015 5.8312 5.89442 0.002604 0.00246 0.000876 +In 5.8312 2.94015 5.89442 0.00246 0.002604 0.000876 +In 5.82119 5.82119 2.90381 -0.000878 -0.000878 0.000781 +In 2.92737 2.92737 8.78575 0.00367 0.00367 0.000181 +In 2.92732 8.78238 2.9321 0.004121 -0.005994 -0.000896 +In 8.78238 2.92732 2.9321 -0.005994 0.004121 -0.000896 +In 2.92743 2.92743 2.93167 0.000999 0.000999 0.004091 +P 10.4654 10.4654 10.70133 0.002703 0.002703 0.004978 +P 10.46399 7.09829 6.87228 0.001562 -0.003871 0.000448 +P 7.09829 10.46399 6.87228 -0.003871 0.001562 0.000448 +P 7.09949 7.09949 10.69701 0.004742 0.004742 0.003988 +P 1.45011 10.23752 7.32966 -0.000417 -0.000888 0.00599 +P 1.45038 7.32567 10.24124 0.000406 0.002264 -0.002397 +P 10.23752 1.45011 7.32966 -0.000888 -0.000417 0.00599 +P 10.27007 7.29239 1.52464 0.000265 0.000647 -0.000749 +P 7.32567 1.45038 10.24124 0.002264 0.000406 -0.002397 +P 7.29239 10.27007 1.52464 0.000647 0.000265 -0.000749 +P 10.27033 10.27033 4.33943 0.000652 0.000652 0.000879 +P 10.23716 4.40511 10.2408 -0.002966 0.000116 -0.000965 +P 4.40511 10.23716 10.2408 0.000116 -0.002966 -0.000965 +P 7.29278 7.29278 4.33922 -0.000946 -0.000946 -0.00061 +P 7.32518 4.40549 7.32967 0.00267 -0.002551 0.007008 +P 4.40549 7.32518 7.32967 -0.002551 0.00267 0.007008 +P 1.45153 1.45153 10.21581 -0.001401 -0.001401 0.002859 +P 1.54786 10.28545 1.50648 -0.000475 0.002674 -0.00195 +P 10.28545 1.54786 1.50648 0.002674 -0.000475 -0.00195 +P 1.54794 7.27749 4.35715 -0.000839 -0.000183 -0.000544 +P 1.45208 4.40398 7.35528 -0.001665 0.000302 -0.000179 +P 7.27749 1.54794 4.35715 -0.000183 -0.000839 -0.000544 +P 4.40398 1.45208 7.35528 0.000302 -0.001665 -0.000179 +P 7.27783 4.30787 1.50674 0.003263 -0.002025 0.000166 +P 4.30787 7.27783 1.50674 -0.002025 0.003263 0.000166 +P 10.28513 4.30802 4.35732 0.001882 0.000721 0.002806 +P 4.30802 10.28513 4.35732 0.000721 0.001882 0.002806 +P 4.4039 4.4039 10.21603 -0.002586 -0.002586 0.001724 +P 1.47345 1.47345 4.41104 0.00254 0.00254 -0.004917 +P 1.47377 4.38202 1.45324 0.000573 -0.002564 -0.001085 +P 4.38202 1.47377 1.45324 -0.002564 0.000573 -0.001085 +P 4.38185 4.38185 4.41054 -0.001984 -0.001984 -0.005777 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41709519 stress="4.56733 0.00383 0.028 0.00383 4.56733 0.028 0.028 0.028 14.10131" pbc="T T T" +In 8.78334 8.78334 10.06738 6.5e-5 6.5e-5 0.000645 +In 8.78802 8.78802 7.50396 0.001096 0.001096 -0.001844 +In 11.6617 11.6617 8.79865 -0.000387 -0.000387 0.002503 +In 0.13982 8.72885 0.16889 0.003173 0.000104 -0.001496 +In 8.72885 0.13982 0.16889 0.000104 0.003173 -0.001496 +In 0.13947 8.8332 5.69586 0.002811 0.000147 0.000158 +In 11.66223 5.90064 8.77294 -0.001432 0.001564 -0.000849 +In 8.8332 0.13947 5.69586 0.000147 0.002811 0.000158 +In 8.8334 5.71597 0.16805 -0.000802 -0.002757 -0.002132 +In 5.90064 11.66223 8.77294 0.001564 -0.001432 -0.000849 +In 5.71597 8.8334 0.16805 -0.002757 -0.000802 -0.002132 +In 8.72876 5.7156 5.69534 3.9e-5 -0.00133 0.001471 +In 5.7156 8.72876 5.69534 -0.00133 3.9e-5 0.001471 +In 5.90059 5.90059 8.79862 0.000269 0.000269 0.000492 +In 2.92774 8.78155 8.78531 5.5e-5 -0.000446 0.00171 +In 8.78155 2.92774 8.78531 -0.000446 5.5e-5 0.00171 +In 8.78171 8.78171 2.93201 0.000327 0.000327 -0.000571 +In 2.94116 0.02424 11.67606 5.2e-5 -0.002505 -0.001512 +In 0.02424 2.94116 11.67606 -0.002505 5.2e-5 -0.001512 +In 0.03437 0.03437 2.9025 3.2e-5 3.2e-5 0.001119 +In 2.91521 0.02381 5.89518 -0.00311 -0.000546 -0.000125 +In 0.02381 2.91521 5.89518 -0.000546 -0.00311 -0.000125 +In 2.91504 5.83167 11.67672 -0.001495 0.002715 -0.00144 +In 0.03413 5.82051 2.96066 0.00011 0.000955 0.001726 +In 5.83167 2.91504 11.67672 0.002715 -0.001495 -0.00144 +In 5.82051 0.03413 2.96066 0.000955 0.00011 0.001726 +In 2.94099 5.83206 5.8945 0.001352 -0.000705 0.000658 +In 5.83206 2.94099 5.8945 -0.000705 0.001352 0.000658 +In 5.82105 5.82105 2.90286 -0.000882 -0.000882 0.000349 +In 2.92802 2.92802 8.78528 -0.000586 -0.000586 0.000459 +In 2.92728 8.78182 2.93202 5.5e-5 0.001967 -0.001688 +In 8.78182 2.92728 2.93202 0.001967 5.5e-5 -0.001688 +In 2.92741 2.92741 2.93207 0.000459 0.000459 0.002161 +P 10.46531 10.46531 10.7025 0.003726 0.003726 0.002582 +P 10.46332 7.09817 6.87094 0.001599 -0.002635 -0.000169 +P 7.09817 10.46332 6.87094 -0.002635 0.001599 -0.000169 +P 7.10034 7.10034 10.69834 3.2e-5 3.2e-5 0.002017 +P 1.44987 10.23739 7.33097 -0.002139 4.4e-5 0.002523 +P 1.45008 7.32565 10.24049 -0.001408 -0.001263 -0.003907 +P 10.23739 1.44987 7.33097 4.4e-5 -0.002139 0.002523 +P 10.2705 7.29208 1.5249 -0.000368 0.000513 0.000838 +P 7.32565 1.45008 10.24049 -0.001263 -0.001408 -0.003907 +P 7.29208 10.2705 1.5249 0.000513 -0.000368 0.000838 +P 10.27078 10.27078 4.33903 -0.000186 -0.000186 0.001147 +P 10.23722 4.40549 10.24019 0.000707 0.001936 -0.002197 +P 4.40549 10.23722 10.24019 0.001936 0.000707 -0.002197 +P 7.29242 7.29242 4.33858 -0.000907 -0.000907 0.000565 +P 7.32537 4.40563 7.33104 0.000391 0.000238 0.002458 +P 4.40563 7.32537 7.33104 0.000238 0.000391 0.002458 +P 1.45215 1.45215 10.21639 -9.0e-5 -9.0e-5 -0.001686 +P 1.54823 10.2856 1.50561 0.00302 -0.001619 0.000752 +P 10.2856 1.54823 1.50561 -0.001619 0.00302 0.000752 +P 1.54799 7.27766 4.35738 -0.001867 -0.000406 0.001829 +P 1.45234 4.40398 7.35433 -0.000626 -0.000372 0.000815 +P 7.27766 1.54799 4.35738 -0.000406 -0.001867 0.001829 +P 4.40398 1.45234 7.35433 -0.000372 -0.000626 0.000815 +P 7.27817 4.30731 1.50647 -0.001954 0.000885 -0.003894 +P 4.30731 7.27817 1.50647 0.000885 -0.001954 -0.003894 +P 10.28496 4.30709 4.35788 0.000507 0.000969 0.00137 +P 4.30709 10.28496 4.35788 0.000969 0.000507 0.00137 +P 4.40351 4.40351 10.21686 0.000632 0.000632 0.000893 +P 1.47301 1.47301 4.41069 0.002238 0.002238 -0.002578 +P 1.47347 4.38216 1.4536 0.001589 -0.002093 0.000831 +P 4.38216 1.47347 1.4536 -0.002093 0.001589 0.000831 +P 4.38212 4.38212 4.41029 -0.001458 -0.001458 -0.003714 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41712124 stress="4.56973 -0.00136 0.02878 -0.00136 4.56973 0.02878 0.02878 0.02878 14.09341" pbc="T T T" +In 8.7834 8.7834 10.06757 0.001524 0.001524 -0.002011 +In 8.78832 8.78832 7.5039 0.001332 0.001332 0.000346 +In 11.66185 11.66185 8.79913 -0.000986 -0.000986 0.004635 +In 0.14005 8.7286 0.16883 0.002388 0.000376 -0.000879 +In 8.7286 0.14005 0.16883 0.000376 0.002388 -0.000879 +In 0.13958 8.83343 5.69599 0.002206 9.5e-5 -0.00032 +In 11.66212 5.90067 8.77212 -0.001109 0.001771 0.000617 +In 8.83343 0.13958 5.69599 9.5e-5 0.002206 -0.00032 +In 8.8337 5.71569 0.1681 -0.001183 -0.001465 -0.00121 +In 5.90067 11.66212 8.77212 0.001771 -0.001109 0.000617 +In 5.71569 8.8337 0.1681 -0.001465 -0.001183 -0.00121 +In 8.72842 5.71525 5.69512 -0.000344 -0.000622 0.00207 +In 5.71525 8.72842 5.69512 -0.000622 -0.000344 0.00207 +In 5.90061 5.90061 8.79932 0.000674 0.000674 0.001623 +In 2.92779 8.78164 8.78548 -0.000228 -0.000781 0.00246 +In 8.78164 2.92779 8.78548 -0.000781 -0.000228 0.00246 +In 8.78171 8.78171 2.932 0.000729 0.000729 -0.00098 +In 2.94157 0.02424 11.67586 -0.00054 -0.002218 -0.001076 +In 0.02424 2.94157 11.67586 -0.002218 -0.00054 -0.001076 +In 0.03437 0.03437 2.90183 0.000118 0.000118 0.001946 +In 2.91479 0.02359 5.89546 -0.003269 0.000865 -0.00101 +In 0.02359 2.91479 5.89546 0.000865 -0.003269 -0.00101 +In 2.91465 5.8317 11.6766 -0.001376 0.00297 -0.000453 +In 0.03402 5.82034 2.96116 3.9e-5 0.001113 0.00089 +In 5.8317 2.91465 11.6766 0.00297 -0.001376 -0.000453 +In 5.82034 0.03402 2.96116 0.001113 3.9e-5 0.00089 +In 2.94134 5.83242 5.89454 0.00115 -0.001724 0.000567 +In 5.83242 2.94134 5.89454 -0.001724 0.00115 0.000567 +In 5.82099 5.82099 2.90245 -0.00095 -0.00095 -0.000338 +In 2.92829 2.92829 8.78507 -0.002209 -0.002209 0.000379 +In 2.92727 8.78159 2.93198 -0.001765 0.005087 -0.002056 +In 8.78159 2.92727 2.93198 0.005087 -0.001765 -0.002056 +In 2.9274 2.9274 2.93225 0.000181 0.000181 0.001468 +P 10.46528 10.46528 10.70299 0.004152 0.004152 0.001564 +P 10.46304 7.09812 6.87038 0.001627 -0.002125 -0.000421 +P 7.09812 10.46304 6.87038 -0.002125 0.001627 -0.000421 +P 7.10071 7.10071 10.69891 -0.001967 -0.001967 0.001169 +P 1.44977 10.23734 7.33152 -0.002861 0.000447 0.001037 +P 1.44995 7.32565 10.24017 -0.00217 -0.002738 -0.004525 +P 10.23734 1.44977 7.33152 0.000447 -0.002861 0.001037 +P 10.27069 7.29195 1.52501 -0.000645 0.000441 0.001504 +P 7.32565 1.44995 10.24017 -0.002738 -0.00217 -0.004525 +P 7.29195 10.27069 1.52501 0.000441 -0.000645 0.001504 +P 10.27098 10.27098 4.33886 -0.000549 -0.000549 0.001254 +P 10.23724 4.40565 10.23994 0.002236 0.002674 -0.002706 +P 4.40565 10.23724 10.23994 0.002674 0.002236 -0.002706 +P 7.29227 7.29227 4.3383 -0.000903 -0.000903 0.001047 +P 7.32545 4.40569 7.33163 -0.000574 0.001402 0.000506 +P 4.40569 7.32545 7.33163 0.001402 -0.000574 0.000506 +P 1.45241 1.45241 10.21663 0.000445 0.000445 -0.003615 +P 1.54839 10.28566 1.50524 0.004471 -0.003439 0.00187 +P 10.28566 1.54839 1.50524 -0.003439 0.004471 0.00187 +P 1.548 7.27774 4.35748 -0.00229 -0.000507 0.002828 +P 1.45245 4.40398 7.35393 -0.000201 -0.000661 0.001251 +P 7.27774 1.548 4.35748 -0.000507 -0.00229 0.002828 +P 4.40398 1.45245 7.35393 -0.000661 -0.000201 0.001251 +P 7.27831 4.30707 1.50636 -0.004149 0.002098 -0.005607 +P 4.30707 7.27831 1.50636 0.002098 -0.004149 -0.005607 +P 10.28488 4.3067 4.35812 -9.2e-5 0.001077 0.000764 +P 4.3067 10.28488 4.35812 0.001077 -9.2e-5 0.000764 +P 4.40335 4.40335 10.21721 0.001981 0.001981 0.000515 +P 1.47282 1.47282 4.41054 0.002104 0.002104 -0.001598 +P 1.47334 4.38222 1.45376 0.001995 -0.001896 0.001625 +P 4.38222 1.47334 1.45376 -0.001896 0.001995 0.001625 +P 4.38224 4.38224 4.41018 -0.001234 -0.001234 -0.002858 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41712856 stress="4.55437 0.00328 0.03596 0.00328 4.55437 0.03596 0.03596 0.03596 14.08662" pbc="T T T" +In 8.78367 8.78367 10.06753 0.002507 0.002507 0.000331 +In 8.78884 8.78884 7.50388 0.00155 0.00155 -0.001822 +In 11.6619 11.6619 8.8003 -0.000966 -0.000966 0.001726 +In 0.14062 8.72835 0.16865 -0.000569 -0.000985 0.000151 +In 8.72835 0.14062 0.16865 -0.000985 -0.000569 0.000151 +In 0.13999 8.83373 5.6961 -0.001902 0.0005 0.000853 +In 11.66185 5.90093 8.77122 -0.000273 -0.00017 -0.002005 +In 8.83373 0.13999 5.6961 0.0005 -0.001902 0.000853 +In 8.83392 5.71517 0.168 0.001264 0.002835 -0.000338 +In 5.90093 11.66185 8.77122 -0.00017 -0.000273 -0.002005 +In 5.71517 8.83392 0.168 0.002835 0.001264 -0.000338 +In 8.72797 5.71474 5.69512 -0.000789 0.000909 0.001567 +In 5.71474 8.72797 5.69512 0.000909 -0.000789 0.001567 +In 5.90073 5.90073 8.80036 0.000723 0.000723 0.001134 +In 2.92782 8.78166 8.78599 4.1e-5 4.3e-5 -0.000691 +In 8.78166 2.92782 8.78599 4.3e-5 4.1e-5 -0.000691 +In 8.78181 8.78181 2.93186 -0.000325 -0.000325 0.001202 +In 2.942 0.02397 11.67548 -0.000403 0.001467 8.1e-5 +In 0.02397 2.942 11.67548 0.001467 -0.000403 8.1e-5 +In 0.03438 0.03438 2.90127 5.2e-5 5.2e-5 0.000546 +In 2.91387 0.02344 5.89567 -0.000178 0.001353 -0.000277 +In 0.02344 2.91387 5.89567 0.001353 -0.000178 -0.000277 +In 2.914 5.83211 11.6764 -0.001343 -0.002147 -0.000961 +In 0.0339 5.82028 2.96189 0.00057 -0.000421 -0.001464 +In 5.83211 2.914 11.6764 -0.002147 -0.001343 -0.000961 +In 5.82028 0.0339 2.96189 -0.000421 0.00057 -0.001464 +In 2.94191 5.83264 5.89465 4.0e-6 -0.002621 0.000751 +In 5.83264 2.94191 5.89465 -0.002621 4.0e-6 0.000751 +In 5.8208 5.8208 2.90192 -2.9e-5 -2.9e-5 -0.000776 +In 2.92834 2.92834 8.78488 0.000857 0.000857 0.000674 +In 2.92702 8.78195 2.93167 0.00363 -0.005134 0.001895 +In 8.78195 2.92702 2.93167 -0.005134 0.00363 0.001895 +In 2.92741 2.92741 2.93264 0.000173 0.000173 -0.001866 +P 10.46576 10.46576 10.70379 0.000596 0.000596 0.003589 +P 10.46291 7.09778 6.86964 -0.000234 0.001763 -0.001035 +P 7.09778 10.46291 6.86964 0.001763 -0.000234 -0.001035 +P 7.1009 7.1009 10.69974 0.000203 0.000203 -0.001718 +P 1.44928 10.23733 7.33232 -0.00095 0.000617 0.000483 +P 1.44952 7.32529 10.2392 -0.001571 -0.00061 0.000205 +P 10.23733 1.44928 7.33232 0.000617 -0.00095 0.000483 +P 10.27083 7.29185 1.52534 0.000213 -0.00054 -0.001673 +P 7.32529 1.44952 10.2392 -0.00061 -0.001571 0.000205 +P 7.29185 10.27083 1.52534 -0.00054 0.000213 -0.001673 +P 10.27114 10.27114 4.33881 -0.000381 -0.000381 0.001288 +P 10.23755 4.40619 10.23928 0.000889 0.000846 -0.000177 +P 4.40619 10.23755 10.23928 0.000846 0.000889 -0.000177 +P 7.29197 7.29197 4.33811 5.8e-5 5.8e-5 0.000191 +P 7.32547 4.40594 7.33239 -0.001707 0.000468 -0.000789 +P 4.40594 7.32547 7.33239 0.000468 -0.001707 -0.000789 +P 1.45278 1.45278 10.21646 -0.000546 -0.000546 0.001062 +P 1.54914 10.2853 1.50503 -0.002594 0.002552 -0.001568 +P 10.2853 1.54914 1.50503 0.002552 -0.002594 -0.001568 +P 1.54773 7.27776 4.35796 0.004272 0.001114 -0.001036 +P 1.45256 4.4039 7.3536 -0.000969 -0.001129 0.000321 +P 7.27776 1.54773 4.35796 0.001114 0.004272 -0.001036 +P 4.4039 1.45256 7.3536 -0.001129 -0.000969 0.000321 +P 7.27796 4.30705 1.50551 0.001318 -0.002515 0.002091 +P 4.30705 7.27796 1.50551 -0.002515 0.001318 0.002091 +P 10.28478 4.30636 4.35851 -0.000425 -0.000234 0.000521 +P 4.30636 10.28478 4.35851 -0.000234 -0.000425 0.000521 +P 4.4034 4.4034 10.2177 -0.000506 -0.000506 -0.000452 +P 1.47286 1.47286 4.41016 -0.000638 -0.000638 -0.000131 +P 1.47344 4.38205 1.45415 -0.000971 0.000774 -0.000141 +P 4.38205 1.47344 1.45415 0.000774 -0.000971 -0.000141 +P 4.38222 4.38222 4.40969 0.000615 0.000615 0.001493 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41713559 stress="4.56005 0.00229 0.03509 0.00229 4.56005 0.03509 0.03509 0.03509 14.09021" pbc="T T T" +In 8.78363 8.78363 10.06754 0.002207 0.002207 -6.4e-5 +In 8.78875 8.78875 7.50389 0.001197 0.001197 -0.001446 +In 11.6619 11.6619 8.8001 -0.001 -0.001 0.001727 +In 0.14053 8.72839 0.16868 -0.000394 -0.000627 8.5e-5 +In 8.72839 0.14053 0.16868 -0.000627 -0.000394 8.5e-5 +In 0.13992 8.83368 5.69608 -0.001413 0.000279 0.000604 +In 11.6619 5.90088 8.77137 -0.000293 5.9e-5 -0.001226 +In 8.83368 0.13992 5.69608 0.000279 -0.001413 0.000604 +In 8.83388 5.71526 0.16802 0.000756 0.002371 -0.000435 +In 5.90088 11.6619 8.77137 5.9e-5 -0.000293 -0.001226 +In 5.71526 8.83388 0.16802 0.002371 0.000756 -0.000435 +In 8.72804 5.71483 5.69512 -0.000489 0.000929 0.001665 +In 5.71483 8.72804 5.69512 0.000929 -0.000489 0.001665 +In 5.90071 5.90071 8.80019 0.000666 0.000666 0.000751 +In 2.92781 8.78166 8.78591 -9.0e-6 -0.000105 -0.000427 +In 8.78166 2.92781 8.78591 -0.000105 -9.0e-6 -0.000427 +In 8.78179 8.78179 2.93188 -0.000225 -0.000225 0.000965 +In 2.94193 0.02402 11.67554 -0.000648 0.001 7.0e-5 +In 0.02402 2.94193 11.67554 0.001 -0.000648 7.0e-5 +In 0.03438 0.03438 2.90136 5.1e-5 5.1e-5 0.001068 +In 2.91402 0.02346 5.89563 -0.000319 0.001342 -0.000497 +In 0.02346 2.91402 5.89563 0.001342 -0.000319 -0.000497 +In 2.91411 5.83204 11.67643 -0.001007 -0.001498 -0.000768 +In 0.03392 5.82029 2.96176 0.00055 -0.00012 -0.001429 +In 5.83204 2.91411 11.67643 -0.001498 -0.001007 -0.000768 +In 5.82029 0.03392 2.96176 -0.00012 0.00055 -0.001429 +In 2.94181 5.83261 5.89463 -4.6e-5 -0.00257 0.000671 +In 5.83261 2.94181 5.89463 -0.00257 -4.6e-5 0.000671 +In 5.82084 5.82084 2.90201 -8.1e-5 -8.1e-5 -0.000438 +In 2.92833 2.92833 8.78491 0.000323 0.000323 0.000757 +In 2.92706 8.78189 2.93173 0.002853 -0.003583 0.001385 +In 8.78189 2.92706 2.93173 -0.003583 0.002853 0.001385 +In 2.92741 2.92741 2.93257 0.000172 0.000172 -0.001557 +P 10.46568 10.46568 10.70365 0.001192 0.001192 0.00324 +P 10.46294 7.09784 6.86976 9.9e-5 0.001122 -0.00091 +P 7.09784 10.46294 6.86976 0.001122 9.9e-5 -0.00091 +P 7.10086 7.10086 10.6996 -0.000168 -0.000168 -0.001263 +P 1.44936 10.23733 7.33219 -0.001261 0.000589 0.000573 +P 1.44959 7.32535 10.23937 -0.001658 -0.000949 -0.000562 +P 10.23733 1.44936 7.33219 0.000589 -0.001261 0.000573 +P 10.27081 7.29187 1.52528 7.3e-5 -0.00037 -0.00116 +P 7.32535 1.44959 10.23937 -0.000949 -0.001658 -0.000562 +P 7.29187 10.27081 1.52528 -0.00037 7.3e-5 -0.00116 +P 10.27111 10.27111 4.33882 -0.000404 -0.000404 0.001296 +P 10.2375 4.4061 10.23939 0.001112 0.001143 -0.000583 +P 4.4061 10.2375 10.23939 0.001143 0.001112 -0.000583 +P 7.29202 7.29202 4.33814 -8.1e-5 -8.1e-5 0.000352 +P 7.32547 4.4059 7.33227 -0.001507 0.000626 -0.000574 +P 4.4059 7.32547 7.33227 0.000626 -0.001507 -0.000574 +P 1.45272 1.45272 10.21649 -0.000382 -0.000382 0.000276 +P 1.54902 10.28536 1.50507 -0.001411 0.001554 -0.000975 +P 10.28536 1.54902 1.50507 0.001554 -0.001411 -0.000975 +P 1.54778 7.27776 4.35788 0.00317 0.000846 -0.000385 +P 1.45254 4.40391 7.35366 -0.000848 -0.001044 0.000484 +P 7.27776 1.54778 4.35788 0.000846 0.00317 -0.000385 +P 4.40391 1.45254 7.35366 -0.001044 -0.000848 0.000484 +P 7.27802 4.30705 1.50565 0.000407 -0.001735 0.000801 +P 4.30705 7.27802 1.50565 -0.001735 0.000407 0.000801 +P 10.2848 4.30642 4.35844 -0.000352 -1.0e-6 0.000564 +P 4.30642 10.2848 4.35844 -1.0e-6 -0.000352 0.000564 +P 4.40339 4.40339 10.21762 -8.4e-5 -8.4e-5 -0.000291 +P 1.47285 1.47285 4.41022 -0.00017 -0.00017 -0.000374 +P 1.47342 4.38207 1.45409 -0.00047 0.000331 0.000146 +P 4.38207 1.47342 1.45409 0.000331 -0.00047 0.000146 +P 4.38222 4.38222 4.40977 0.000303 0.000303 0.000767 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.32300748 stress="5.30389 -0.07315 -0.24579 -0.07315 5.30389 -0.24579 -0.24579 -0.24579 13.52578" pbc="T T T" +In 8.78095 8.78095 10.08476 -0.012844 -0.012844 -0.382972 +In 8.78081 8.78081 7.47892 0.006381 0.006381 0.382684 +In 11.66249 11.66249 8.78914 -0.014591 -0.014591 -0.010374 +In 0.15637 8.74498 0.19587 -0.044241 -0.016989 -0.080606 +In 8.74498 0.15637 0.19587 -0.016989 -0.044241 -0.080606 +In 0.15475 8.81748 5.66295 -0.056505 0.026983 0.150802 +In 11.66288 5.89854 8.77523 -0.01453 0.019375 -0.042923 +In 8.81748 0.15475 5.66295 0.026983 -0.056505 0.150802 +In 8.81799 5.70012 0.19393 0.038581 0.07875 -0.114117 +In 5.89854 11.66288 8.77523 0.019375 -0.01453 -0.042923 +In 5.70012 8.81799 0.19393 0.07875 0.038581 -0.114117 +In 8.74437 5.70107 5.66529 -0.053616 0.072009 0.168142 +In 5.70107 8.74437 5.66529 0.072009 -0.053616 0.168142 +In 5.89909 5.89909 8.78891 0.008773 0.008773 -0.001823 +In 2.92889 8.78088 8.78212 -0.002164 -0.004534 -0.014556 +In 8.78088 2.92889 8.78212 -0.004534 -0.002164 -0.014556 +In 8.78111 8.78111 2.94054 -0.003569 -0.003569 -0.084347 +In 2.93157 0.00594 11.70272 0.00853 0.026093 -0.067966 +In 0.00594 2.93157 11.70272 0.026093 0.00853 -0.067966 +In 0.02128 0.02128 2.93384 0.040073 0.040073 -0.047555 +In 2.91831 0.01105 5.8663 -0.065152 0.11509 0.166148 +In 0.01105 2.91831 5.8663 0.11509 -0.065152 0.166148 +In 2.9192 5.84495 11.6987 -0.026036 -0.067631 -0.114166 +In 0.02704 5.82931 2.95164 0.058467 0.021046 -0.119688 +In 5.84495 2.9192 11.6987 -0.067631 -0.026036 -0.114166 +In 5.82931 0.02704 2.95164 0.021046 0.058467 -0.119688 +In 2.93305 5.84558 5.86313 0.035481 -0.081376 0.145832 +In 5.84558 2.93305 5.86313 -0.081376 0.035481 0.145832 +In 5.83319 5.83319 2.9354 -0.031898 -0.031898 0.005951 +In 2.92133 2.92133 8.78613 0.04063 0.04063 -0.044942 +In 2.95214 8.76901 2.94524 0.039222 0.095254 0.030443 +In 8.76901 2.95214 2.94524 0.095254 0.039222 0.030443 +In 2.93148 2.93148 2.91877 -0.014213 -0.014213 0.034145 +P 10.45992 10.45992 10.70318 0.067774 0.067774 0.047257 +P 10.45962 7.10144 6.85517 0.081293 -0.033913 0.056879 +P 7.10144 10.45962 6.85517 -0.033913 0.081293 0.056879 +P 7.1007 7.1007 10.70337 -0.046504 -0.046504 0.012953 +P 1.45124 10.2296 7.31099 -0.008499 0.014241 0.0256 +P 1.45115 7.33081 10.24822 -0.005929 0.008734 0.028899 +P 10.2296 1.45124 7.31099 0.014241 -0.008499 0.0256 +P 10.26482 7.29541 1.52982 -0.011131 0.022364 -0.081652 +P 7.33081 1.45115 10.24822 0.008734 -0.005929 0.028899 +P 7.29541 10.26482 1.52982 0.022364 -0.011131 -0.081652 +P 10.25819 10.25819 4.34766 0.029118 0.029118 0.037167 +P 10.2309 4.40415 10.24923 0.00441 -0.005113 0.030183 +P 4.40415 10.2309 10.24923 -0.005113 0.00441 0.030183 +P 7.3026 7.3026 4.34706 -0.016873 -0.016873 0.038336 +P 7.33049 4.40395 7.30993 -0.005899 -0.000642 0.023493 +P 4.40395 7.33049 7.30993 -0.000642 -0.005899 0.023493 +P 1.44388 1.44388 10.23262 0.007515 0.007515 0.005486 +P 1.56404 10.27302 1.5675 -0.137193 0.131618 -0.259444 +P 10.27302 1.56404 1.5675 0.131618 -0.137193 -0.259444 +P 1.55369 7.27509 4.31779 -0.048746 -0.041901 0.179488 +P 1.44631 4.40915 7.3304 0.035538 -0.044273 0.085216 +P 7.27509 1.55369 4.31779 -0.041901 -0.048746 0.179488 +P 4.40915 1.44631 7.3304 -0.044273 0.035538 0.085216 +P 7.26425 4.31253 1.54555 -0.014144 0.050785 -0.183659 +P 4.31253 7.26425 1.54555 0.050785 -0.014144 -0.183659 +P 10.3071 4.31781 4.33533 -0.132328 -0.062716 0.037055 +P 4.31781 10.3071 4.33533 -0.062716 -0.132328 0.037055 +P 4.40801 4.40801 10.22932 -0.038824 -0.038824 -0.024667 +P 1.47533 1.47533 4.39882 0.023728 0.023728 0.039128 +P 1.46739 4.3879 1.46036 0.019696 -0.032683 -0.074677 +P 4.3879 1.46739 1.46036 -0.032683 0.019696 -0.074677 +P 4.38304 4.38304 4.40148 -0.030353 -0.030353 0.044117 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.37017175 stress="4.94027 -0.27982 -0.0868 -0.27982 4.94027 -0.0868 -0.0868 -0.0868 14.00621" pbc="T T T" +In 8.78033 8.78033 10.07145 0.007182 0.007182 -0.110643 +In 8.78115 8.78115 7.49244 0.005904 0.005904 0.117278 +In 11.6615 11.6615 8.789 -0.002933 -0.002933 0.004683 +In 0.1539 8.74443 0.19171 -0.048 -0.030695 -0.077067 +In 8.74443 0.1539 0.19171 -0.030695 -0.048 -0.077067 +In 0.15152 8.81864 5.6711 -0.042348 0.035182 0.108285 +In 11.66194 5.89974 8.77299 0.00095 0.001657 -0.001774 +In 8.81864 0.15152 5.6711 0.035182 -0.042348 0.108285 +In 8.81978 5.70457 0.18791 0.037355 0.058792 -0.091326 +In 5.89974 11.66194 8.77299 0.001657 0.00095 -0.001774 +In 5.70457 8.81978 0.18791 0.058792 0.037355 -0.091326 +In 8.74193 5.70528 5.67453 -0.030305 0.05268 0.114191 +In 5.70528 8.74193 5.67453 0.05268 -0.030305 0.114191 +In 5.89981 5.89981 8.78918 -0.004831 -0.004831 0.003296 +In 2.92855 8.78067 8.78153 0.001423 -0.000606 -0.000215 +In 8.78067 2.92855 8.78153 -0.000606 0.001423 -0.000215 +In 8.78097 8.78097 2.93437 0.000288 0.000288 -0.015013 +In 2.93184 0.00718 11.69918 0.01075 0.039288 -0.07374 +In 0.00718 2.93184 11.69918 0.039288 0.01075 -0.07374 +In 0.02411 0.02411 2.92889 0.020919 0.020919 0.007481 +In 2.91463 0.01695 5.87504 -0.020998 0.065273 0.100238 +In 0.01695 2.91463 5.87504 0.065273 -0.020998 0.100238 +In 2.91756 5.84164 11.69291 -0.010866 -0.054033 -0.090768 +In 0.02985 5.83072 2.94336 0.026049 -0.014088 -0.021376 +In 5.84164 2.91756 11.69291 -0.054033 -0.010866 -0.090768 +In 5.83072 0.02985 2.94336 -0.014088 0.026049 -0.021376 +In 2.93481 5.84136 5.871 0.024245 -0.066877 0.107044 +In 5.84136 2.93481 5.871 -0.066877 0.024245 0.107044 +In 5.83084 5.83084 2.93328 -0.018032 -0.018032 0.024709 +In 2.92359 2.92359 8.78363 0.011515 0.011515 0.00322 +In 2.95005 8.77402 2.94266 0.009758 0.018023 0.013461 +In 8.77402 2.95005 2.94266 0.018023 0.009758 0.013461 +In 2.9303 2.9303 2.92041 -0.001379 -0.001379 0.020594 +P 10.46315 10.46315 10.70533 0.013889 0.013889 -0.003911 +P 10.4635 7.09991 6.85796 0.025752 -0.009179 0.07073 +P 7.09991 10.4635 6.85796 -0.009179 0.025752 0.07073 +P 7.09847 7.09847 10.70381 -0.013828 -0.013828 -0.025196 +P 1.45109 10.2304 7.31204 -0.012572 0.015571 0.052133 +P 1.45112 7.33109 10.24969 -0.01499 0.001212 -0.009387 +P 10.2304 1.45109 7.31204 0.015571 -0.012572 0.052133 +P 10.26435 7.29635 1.5259 -0.002601 0.022082 -0.074024 +P 7.33109 1.45112 10.24969 0.001212 -0.01499 -0.009387 +P 7.29635 10.26435 1.5259 0.022082 -0.002601 -0.074024 +P 10.25911 10.25911 4.35159 0.029662 0.029662 -0.02029 +P 10.23133 4.40378 10.25086 0.009219 0.002408 -0.012886 +P 4.40378 10.23133 10.25086 0.002408 0.009219 -0.012886 +P 7.30225 7.30225 4.35099 -0.015526 -0.015526 -0.010234 +P 7.33 4.40378 7.31078 -0.015203 0.001057 0.05697 +P 4.40378 7.33 7.31078 0.001057 -0.015203 0.05697 +P 1.44449 1.44449 10.23281 0.017477 0.017477 -0.039665 +P 1.55696 10.27951 1.55388 -0.061968 0.05594 -0.156011 +P 10.27951 1.55696 1.55388 0.05594 -0.061968 -0.156011 +P 1.55006 7.27186 4.33038 0.002234 0.008287 0.064336 +P 1.44855 4.40663 7.33492 0.018658 -0.022049 0.087102 +P 7.27186 1.55006 4.33038 0.008287 0.002234 0.064336 +P 4.40663 1.44855 7.33492 -0.022049 0.018658 0.087102 +P 7.26138 4.31743 1.53366 0.048116 -0.028212 -0.089655 +P 4.31743 7.26138 1.53366 -0.028212 0.048116 -0.089655 +P 10.30358 4.31753 4.34243 -0.068262 -0.036995 0.004556 +P 4.31753 10.30358 4.34243 -0.036995 -0.068262 0.004556 +P 4.40566 4.40566 10.22769 -0.017821 -0.017821 -0.048533 +P 1.47737 1.47737 4.40177 -0.002149 -0.002149 0.015136 +P 1.46848 4.3863 1.45615 0.023974 -0.037993 -0.053014 +P 4.3863 1.46848 1.45615 -0.037993 0.023974 -0.053014 +P 4.38111 4.38111 4.40493 -0.01743 -0.01743 0.021484 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.38532079 stress="4.6484 -0.47745 0.05165 -0.47745 4.6484 0.05165 0.05165 0.05165 14.53416" pbc="T T T" +In 8.77973 8.77973 10.05836 0.02551 0.02551 0.181415 +In 8.78148 8.78148 7.50574 0.005468 0.005468 -0.167912 +In 11.66053 11.66053 8.78886 0.008635 0.008635 0.019373 +In 0.15148 8.74388 0.18762 -0.051448 -0.04472 -0.073474 +In 8.74388 0.15148 0.18762 -0.04472 -0.051448 -0.073474 +In 0.14834 8.81978 5.67911 -0.028294 0.043845 0.066889 +In 11.66101 5.90092 8.77079 0.016954 -0.016537 0.03937 +In 8.81978 0.14834 5.67911 0.043845 -0.028294 0.066889 +In 8.82155 5.70895 0.18199 0.036501 0.038945 -0.069406 +In 5.90092 11.66101 8.77079 -0.016537 0.016954 0.03937 +In 5.70895 8.82155 0.18199 0.038945 0.036501 -0.069406 +In 8.73953 5.70941 5.68361 -0.007875 0.034156 0.06205 +In 5.70941 8.73953 5.68361 0.034156 -0.007875 0.06205 +In 5.90052 5.90052 8.78944 -0.018308 -0.018308 0.008064 +In 2.92821 8.78047 8.78095 0.004935 0.003212 0.013791 +In 8.78047 2.92821 8.78095 0.003212 0.004935 0.013791 +In 8.78084 8.78084 2.92831 0.003828 0.003828 0.052465 +In 2.93211 0.0084 11.69571 0.013362 0.052325 -0.079224 +In 0.0084 2.93211 11.69571 0.052325 0.013362 -0.079224 +In 0.0269 0.0269 2.92403 0.002876 0.002876 0.061292 +In 2.91101 0.02276 5.88363 0.021146 0.017236 0.036533 +In 0.02276 2.91101 5.88363 0.017236 0.021146 0.036533 +In 2.91595 5.83838 11.68722 0.003889 -0.040728 -0.067691 +In 0.03261 5.83212 2.93522 -0.00314 -0.04564 0.073386 +In 5.83838 2.91595 11.68722 -0.040728 0.003889 -0.067691 +In 5.83212 0.03261 2.93522 -0.04564 -0.00314 0.073386 +In 2.93655 5.83721 5.87873 0.01335 -0.05276 0.068674 +In 5.83721 2.93655 5.87873 -0.05276 0.01335 0.068674 +In 5.82852 5.82852 2.9312 -0.004759 -0.004759 0.042322 +In 2.92581 2.92581 8.78118 -0.017136 -0.017136 0.0512 +In 2.94799 8.77894 2.94013 -0.016671 -0.052828 -0.001436 +In 8.77894 2.94799 2.94013 -0.052828 -0.016671 -0.001436 +In 2.92914 2.92914 2.92201 0.011367 0.011367 0.007107 +P 10.46633 10.46633 10.70744 -0.037672 -0.037672 -0.054804 +P 10.46731 7.09841 6.86071 -0.028768 0.014301 0.083982 +P 7.09841 10.46731 6.86071 0.014301 -0.028768 0.083982 +P 7.09628 7.09628 10.70425 0.018008 0.018008 -0.063301 +P 1.45095 10.23119 7.31308 -0.016396 0.016836 0.078284 +P 1.45109 7.33135 10.25114 -0.023794 -0.006086 -0.04707 +P 10.23119 1.45095 7.31308 0.016836 -0.016396 0.078284 +P 10.26388 7.29726 1.52205 0.005785 0.021851 -0.066558 +P 7.33135 1.45109 10.25114 -0.006086 -0.023794 -0.04707 +P 7.29726 10.26388 1.52205 0.021851 0.005785 -0.066558 +P 10.26001 10.26001 4.35544 0.030009 0.030009 -0.075759 +P 10.23175 4.40341 10.25247 0.013859 0.009794 -0.055275 +P 4.40341 10.23175 10.25247 0.009794 0.013859 -0.055275 +P 7.3019 7.3019 4.35485 -0.014063 -0.014063 -0.057302 +P 7.32951 4.40361 7.31162 -0.02438 0.002482 0.090115 +P 4.40361 7.32951 7.31162 0.002482 -0.02438 0.090115 +P 1.44509 1.44509 10.23299 0.027231 0.027231 -0.084078 +P 1.55 10.28588 1.54048 0.009721 -0.016095 -0.0561 +P 10.28588 1.55 1.54048 -0.016095 0.009721 -0.0561 +P 1.54649 7.26868 4.34275 0.048147 0.053573 -0.046044 +P 1.45075 4.40416 7.33935 0.001257 0.000467 0.088762 +P 7.26868 1.54649 4.34275 0.053573 0.048147 -0.046044 +P 4.40416 1.45075 7.33935 0.000467 0.001257 0.088762 +P 7.25857 4.32225 1.52196 0.105332 -0.102126 -0.000789 +P 4.32225 7.25857 1.52196 -0.102126 0.105332 -0.000789 +P 10.30012 4.31725 4.34942 -0.007917 -0.013871 -0.026747 +P 4.31725 10.30012 4.34942 -0.013871 -0.007917 -0.026747 +P 4.40335 4.40335 10.22609 0.003075 0.003075 -0.071661 +P 1.47937 1.47937 4.40467 -0.027525 -0.027525 -0.008415 +P 1.46955 4.38474 1.452 0.028298 -0.043229 -0.031667 +P 4.38474 1.46955 1.452 -0.043229 0.028298 -0.031667 +P 4.37921 4.37921 4.40832 -0.004803 -0.004803 -0.000718 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.40298634 stress="4.66036 -0.12788 0.05123 -0.12788 4.66036 0.05123 0.05123 0.05123 14.21867" pbc="T T T" +In 8.78102 8.78102 10.06419 0.006441 0.006441 0.041798 +In 8.78194 8.78194 7.5008 0.004325 0.004325 -0.02503 +In 11.66068 11.66068 8.78996 0.00533 0.00533 0.031854 +In 0.14746 8.741 0.18164 -0.015744 -0.014721 -0.0457 +In 8.741 0.14746 0.18164 -0.014721 -0.015744 -0.0457 +In 0.14542 8.82285 5.6862 -0.004728 0.014272 0.018974 +In 11.66166 5.90039 8.77231 0.011648 -0.01117 0.041912 +In 8.82285 0.14542 5.6862 0.014272 -0.004728 0.018974 +In 8.82441 5.71296 0.17556 0.007859 0.004264 -0.034537 +In 5.90039 11.66166 8.77231 -0.01117 0.011648 0.041912 +In 5.71296 8.82441 0.17556 0.004264 0.007859 -0.034537 +In 8.73813 5.71304 5.69082 0.00606 0.000973 0.01926 +In 5.71304 8.73813 5.69082 0.000973 0.00606 0.01926 +In 5.8997 5.8997 8.79002 -0.008987 -0.008987 0.016216 +In 2.92838 8.78059 8.78156 -0.001338 0.003285 0.020146 +In 8.78059 2.92838 8.78156 0.003285 -0.001338 0.020146 +In 8.78102 8.78102 2.92912 0.005586 0.005586 0.026685 +In 2.93301 0.01201 11.68962 0.002274 0.030291 -0.054368 +In 0.01201 2.93301 11.68962 0.030291 0.002274 -0.054368 +In 0.02814 0.02814 2.92583 0.00534 0.00534 -0.003857 +In 2.91089 0.02602 5.88913 0.028662 -0.011399 0.004384 +In 0.02602 2.91089 5.88913 -0.011399 0.028662 0.004384 +In 2.91557 5.83468 11.68097 0.00822 -0.009593 -0.030567 +In 0.03348 5.82992 2.93649 -0.003648 -0.026917 0.055287 +In 5.83468 2.91557 11.68097 -0.009593 0.00822 -0.030567 +In 5.82992 0.03348 2.93649 -0.026917 -0.003648 0.055287 +In 2.93801 5.83245 5.88582 -0.007196 -0.012728 0.026731 +In 5.83245 2.93801 5.88582 -0.012728 -0.007196 0.026731 +In 5.82734 5.82734 2.93293 -0.009209 -0.009209 -0.039152 +In 2.92564 2.92564 8.7833 -0.015137 -0.015137 0.042669 +In 2.9462 8.77767 2.93907 -0.038251 0.000351 -0.019254 +In 8.77767 2.9462 2.93907 0.000351 -0.038251 -0.019254 +In 2.92938 2.92938 2.92306 0.001351 0.001351 0.000247 +P 10.46529 10.46529 10.70497 -0.008738 -0.008738 -0.049514 +P 10.46705 7.09869 6.86679 -0.009125 0.003912 0.052455 +P 7.09869 10.46705 6.86679 0.003912 -0.009125 0.052455 +P 7.09652 7.09652 10.70062 0.009089 0.009089 -0.053795 +P 1.44991 10.2325 7.31817 -0.000332 0.017409 0.055624 +P 1.44965 7.33109 10.24888 -0.007669 -0.011489 -0.045418 +P 10.2325 1.44991 7.31817 0.017409 -0.000332 0.055624 +P 10.26405 7.29893 1.51658 0.009954 -0.002184 -0.010147 +P 7.33109 1.44965 10.24888 -0.011489 -0.007669 -0.045418 +P 7.29893 10.26405 1.51658 -0.002184 0.009954 -0.010147 +P 10.26216 10.26216 4.35239 0.01063 0.01063 -0.037081 +P 10.23274 4.40385 10.24978 0.01428 0.004031 -0.050916 +P 4.40385 10.23274 10.24978 0.004031 0.01428 -0.050916 +P 7.30093 7.30093 4.35291 -0.004398 -0.004398 -0.026021 +P 7.32787 4.40369 7.31734 -0.016032 0.002325 0.057374 +P 4.40369 7.32787 7.31734 0.002325 -0.016032 0.057374 +P 1.44696 1.44696 10.22803 0.011052 0.011052 -0.068868 +P 1.5479 10.28738 1.53196 0.021135 -0.035346 -0.017722 +P 10.28738 1.5479 1.53196 -0.035346 0.021135 -0.017722 +P 1.548 7.27067 4.34476 0.021497 0.030107 -0.002019 +P 1.45167 4.40323 7.34638 -0.005684 0.002598 0.058738 +P 7.27067 1.548 4.34476 0.030107 0.021497 -0.002019 +P 4.40323 1.45167 7.34638 0.002598 -0.005684 0.058738 +P 7.26379 4.31799 1.51741 0.049284 -0.04084 -0.007867 +P 4.31799 7.26379 1.51741 -0.04084 0.049284 -0.007867 +P 10.29832 4.31631 4.35051 -0.009995 -0.008895 0.005798 +P 4.31631 10.29832 4.35051 -0.008895 -0.009995 0.005798 +P 4.40264 4.40264 10.22118 0.010063 0.010063 -0.053795 +P 1.47849 1.47849 4.40528 -0.010026 -0.010026 0.010923 +P 1.47165 4.38154 1.44851 0.014609 -0.015178 -0.009406 +P 4.38154 1.47165 1.44851 -0.015178 0.014609 -0.009406 +P 4.37819 4.37819 4.40958 -0.00181 -0.00181 0.009199 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.40752782 stress="4.6907 0.15058 0.05036 0.15058 4.6907 0.05036 0.05036 0.05036 13.96999" pbc="T T T" +In 8.78209 8.78209 10.06898 -0.009837 -0.009837 -0.069674 +In 8.78231 8.78231 7.49674 0.003524 0.003524 0.088808 +In 11.66079 11.66079 8.79088 0.002604 0.002604 0.042449 +In 0.14416 8.73862 0.17673 0.014036 0.010046 -0.023453 +In 8.73862 0.14416 0.17673 0.010046 0.014036 -0.023453 +In 0.14302 8.82537 5.69204 0.014302 -0.009474 -0.020032 +In 11.6622 5.89995 8.77355 0.007296 -0.006791 0.043847 +In 8.82537 0.14302 5.69204 -0.009474 0.014302 -0.020032 +In 8.82677 5.71627 0.17026 -0.0155 -0.024424 -0.006218 +In 5.89995 11.6622 8.77355 -0.006791 0.007296 0.043847 +In 5.71627 8.82677 0.17026 -0.024424 -0.0155 -0.006218 +In 8.73698 5.71604 5.69676 0.016954 -0.026045 -0.015737 +In 5.71604 8.73698 5.69676 -0.026045 0.016954 -0.015737 +In 5.89902 5.89902 8.7905 -0.001226 -0.001226 0.023198 +In 2.92852 8.78068 8.78205 -0.00656 0.003355 0.025365 +In 8.78068 2.92852 8.78205 0.003355 -0.00656 0.025365 +In 8.78116 8.78116 2.92978 0.007066 0.007066 0.005571 +In 2.93376 0.01498 11.68462 -0.006727 0.012258 -0.033978 +In 0.01498 2.93376 11.68462 0.012258 -0.006727 -0.033978 +In 0.02917 0.02917 2.92731 0.007371 0.007371 -0.057663 +In 2.91078 0.02871 5.89365 0.034592 -0.03496 -0.022033 +In 0.02871 2.91078 5.89365 -0.03496 0.034592 -0.022033 +In 2.91525 5.83164 11.67583 0.011598 0.016042 -2.5e-5 +In 0.0342 5.82811 2.93752 -0.003878 -0.011855 0.040832 +In 5.83164 2.91525 11.67583 0.016042 0.011598 -2.5e-5 +In 5.82811 0.0342 2.93752 -0.011855 -0.003878 0.040832 +In 2.93922 5.82853 5.89165 -0.023544 0.020048 -0.007598 +In 5.82853 2.93922 5.89165 0.020048 -0.023544 -0.007598 +In 5.82638 5.82638 2.93436 -0.012771 -0.012771 -0.10447 +In 2.9255 2.9255 8.78504 -0.013336 -0.013336 0.035437 +In 2.94473 8.77663 2.9382 -0.055638 0.043643 -0.033535 +In 8.77663 2.94473 2.9382 0.043643 -0.055638 -0.033535 +In 2.92957 2.92957 2.92392 -0.006889 -0.006889 -0.005408 +P 10.46444 10.46444 10.70293 0.015482 0.015482 -0.045228 +P 10.46684 7.09892 6.8718 0.006988 -0.004628 0.026877 +P 7.09892 10.46684 6.8718 -0.004628 0.006988 0.026877 +P 7.09671 7.09671 10.69764 0.001878 0.001878 -0.046149 +P 1.44905 10.23358 7.32236 0.013015 0.017712 0.03694 +P 1.44847 7.33088 10.24702 0.00581 -0.015859 -0.043943 +P 10.23358 1.44905 7.32236 0.017712 0.013015 0.03694 +P 10.26419 7.3003 1.51208 0.012655 -0.021734 0.036165 +P 7.33088 1.44847 10.24702 -0.015859 0.00581 -0.043943 +P 7.3003 10.26419 1.51208 -0.021734 0.012655 0.036165 +P 10.26392 10.26392 4.34988 -0.00551 -0.00551 -0.004937 +P 10.23356 4.40421 10.24756 0.014512 -0.000859 -0.047159 +P 4.40421 10.23356 10.24756 -0.000859 0.014512 -0.047159 +P 7.30012 7.30012 4.35131 0.003624 0.003624 -3.4e-5 +P 7.32651 4.40376 7.32204 -0.009045 0.00202 0.030309 +P 4.40376 7.32651 7.32204 0.00202 -0.009045 0.030309 +P 1.44849 1.44849 10.22395 -0.002691 -0.002691 -0.056049 +P 1.54617 10.2886 1.52496 0.03018 -0.050705 0.013624 +P 10.2886 1.54617 1.52496 -0.050705 0.03018 0.013624 +P 1.54924 7.2723 4.34641 -0.000445 0.010767 0.033584 +P 1.45243 4.40247 7.35216 -0.011528 0.00445 0.033954 +P 7.2723 1.54924 4.34641 0.010767 -0.000445 0.033584 +P 4.40247 1.45243 7.35216 0.00445 -0.011528 0.033954 +P 7.26809 4.31448 1.51367 0.003791 0.0087 -0.014444 +P 4.31448 7.26809 1.51367 0.0087 0.003791 -0.014444 +P 10.29683 4.31554 4.35141 -0.011384 -0.004805 0.032142 +P 4.31554 10.29683 4.35141 -0.004805 -0.011384 0.032142 +P 4.40206 4.40206 10.21714 0.01596 0.01596 -0.03899 +P 1.47777 1.47777 4.40578 0.0045 0.0045 0.027042 +P 1.47339 4.37892 1.44564 0.003574 0.007683 0.008777 +P 4.37892 1.47339 1.44564 0.007683 0.003574 0.008777 +P 4.37735 4.37735 4.41062 0.000613 0.000613 0.01757 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41271661 stress="4.61682 0.07621 -0.00711 0.07621 4.61682 -0.00711 -0.00711 -0.00711 14.09978" pbc="T T T" +In 8.78184 8.78184 10.0661 -0.001232 -0.001232 -0.000972 +In 8.78271 8.78271 7.50126 0.00393 0.00393 0.009351 +In 11.66102 11.66102 8.79421 0.000811 0.000811 0.002422 +In 0.14377 8.73834 0.17306 0.007085 -0.002425 -0.016924 +In 8.73834 0.14377 0.17306 -0.002425 0.007085 -0.016924 +In 0.14302 8.82576 5.69305 0.007422 0.00507 0.000306 +In 11.66294 5.89929 8.77712 0.001158 0.000835 0.008602 +In 8.82576 0.14302 5.69305 0.00507 0.007422 0.000306 +In 8.82666 5.71593 0.16764 -0.000767 -0.013153 -0.008183 +In 5.89929 11.66294 8.77712 0.000835 0.001158 0.008602 +In 5.71593 8.82666 0.16764 -0.013153 -0.000767 -0.008183 +In 8.73769 5.71546 5.69811 -0.006133 -0.012014 -0.001935 +In 5.71546 8.73769 5.69811 -0.012014 -0.006133 -0.001935 +In 5.89866 5.89866 8.79231 0.004114 0.004114 -0.001031 +In 2.92812 8.78095 8.78403 -0.002768 -0.000432 0.002177 +In 8.78095 2.92812 8.78403 -0.000432 -0.002768 0.002177 +In 8.78172 8.78172 2.93045 0.000317 0.000317 -0.002563 +In 2.9336 0.01706 11.68018 -0.002899 0.00013 -0.01107 +In 0.01706 2.9336 11.68018 0.00013 -0.002899 -0.01107 +In 0.03011 0.03011 2.9239 0.006737 0.006737 -0.045771 +In 2.91315 0.02738 5.89399 0.019214 -0.020012 -0.000703 +In 0.02738 2.91315 5.89399 -0.020012 0.019214 -0.000703 +In 2.91593 5.83151 11.67371 0.009315 0.0143 0.002059 +In 0.03423 5.82654 2.9408 0.004046 -0.004627 0.031741 +In 5.83151 2.91593 11.67371 0.0143 0.009315 0.002059 +In 5.82654 0.03423 2.9408 -0.004627 0.004046 0.031741 +In 2.93808 5.82831 5.89354 -0.013691 0.017213 0.002856 +In 5.82831 2.93808 5.89354 0.017213 -0.013691 0.002856 +In 5.82508 5.82508 2.92766 -0.005423 -0.005423 -0.060576 +In 2.92452 2.92452 8.78824 0.004117 0.004117 -0.000753 +In 2.94024 8.77924 2.9355 -0.012034 0.009588 0.002559 +In 8.77924 2.94024 2.9355 0.009588 -0.012034 0.002559 +In 2.92917 2.92917 2.92389 -0.005261 -0.005261 0.007298 +P 10.46517 10.46517 10.69894 0.002551 0.002551 -0.01042 +P 10.46724 7.09869 6.87575 0.002935 0.000299 0.012517 +P 7.09869 10.46724 6.87575 0.000299 0.002935 0.012517 +P 7.09692 7.09692 10.69319 0.004133 0.004133 -0.011523 +P 1.44961 10.23526 7.32667 0.005969 0.007064 0.004515 +P 1.44839 7.32968 10.24319 0.012029 -0.005555 -0.002554 +P 10.23526 1.44961 7.32667 0.007064 0.005969 0.004515 +P 10.26513 7.29934 1.51274 0.010942 -0.020874 0.025925 +P 7.32968 1.44839 10.24319 -0.005555 0.012029 -0.002554 +P 7.29934 10.26513 1.51274 -0.020874 0.010942 0.025925 +P 10.26427 10.26427 4.3485 0.005199 0.005199 0.003998 +P 10.23491 4.40431 10.24336 0.000765 -0.005416 -0.002203 +P 4.40431 10.23491 10.24336 -0.005416 0.000765 -0.002203 +P 7.30004 7.30004 4.35064 -0.011846 -0.011846 -0.002847 +P 7.32532 4.40393 7.3261 0.00464 -0.00119 0.002239 +P 4.40393 7.32532 7.3261 -0.00119 0.00464 0.002239 +P 1.44893 1.44893 10.21835 -0.010497 -0.010497 -0.003138 +P 1.54757 10.28558 1.52301 0.003614 0.004095 -0.021765 +P 10.28558 1.54757 1.52301 0.004095 0.003614 -0.021765 +P 1.54973 7.27372 4.34944 2.0e-5 0.000438 0.010382 +P 1.45194 4.40247 7.35692 -0.008605 0.000234 0.00499 +P 7.27372 1.54973 4.34944 0.000438 2.0e-5 0.010382 +P 4.40247 1.45194 7.35692 0.000234 -0.008605 0.00499 +P 7.27013 4.31364 1.51111 0.003176 -0.005834 -0.004794 +P 4.31364 7.27013 1.51111 -0.005834 0.003176 -0.004794 +P 10.29542 4.31488 4.35402 -0.016398 -0.013288 0.001947 +P 4.31488 10.29542 4.35402 -0.013288 -0.016398 0.001947 +P 4.40293 4.40293 10.21275 0.003914 0.003914 0.003587 +P 1.47778 1.47778 4.40788 1.8e-5 1.8e-5 0.015762 +P 1.47435 4.37837 1.44506 -0.008185 0.014783 0.006085 +P 4.37837 1.47435 1.44506 0.014783 -0.008185 0.006085 +P 4.37705 4.37705 4.41227 0.008337 0.008337 -0.000363 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41309735 stress="4.58401 0.04947 -0.02947 0.04947 4.58401 -0.02947 -0.02947 -0.02947 14.14343" pbc="T T T" +In 8.78175 8.78175 10.06503 0.00189 0.00189 0.02448 +In 8.78286 8.78286 7.50293 0.004145 0.004145 -0.019858 +In 11.66111 11.66111 8.79545 0.000248 0.000248 -0.012101 +In 0.14363 8.73823 0.1717 0.004496 -0.007024 -0.015009 +In 8.73823 0.14363 0.1717 -0.007024 0.004496 -0.015009 +In 0.14303 8.8259 5.69343 0.00491 0.010501 0.008002 +In 11.66321 5.89905 8.77844 -0.000997 0.003579 -0.004024 +In 8.8259 0.14303 5.69343 0.010501 0.00491 0.008002 +In 8.82662 5.71581 0.16667 0.004674 -0.00905 -0.009223 +In 5.89905 11.66321 8.77844 0.003579 -0.000997 -0.004024 +In 5.71581 8.82662 0.16667 -0.00905 0.004674 -0.009223 +In 8.73795 5.71524 5.69861 -0.014562 -0.006938 0.003425 +In 5.71524 8.73795 5.69861 -0.006938 -0.014562 0.003425 +In 5.89852 5.89852 8.79299 0.006049 0.006049 -0.00989 +In 2.92797 8.78106 8.78476 -0.001407 -0.001802 -0.006177 +In 8.78106 2.92797 8.78476 -0.001802 -0.001407 -0.006177 +In 8.78192 8.78192 2.93069 -0.002084 -0.002084 -0.005435 +In 2.93354 0.01783 11.67854 -0.001434 -0.004101 -0.003262 +In 0.01783 2.93354 11.67854 -0.004101 -0.001434 -0.003262 +In 0.03045 0.03045 2.92264 0.006592 0.006592 -0.041843 +In 2.91403 0.02689 5.89411 0.013757 -0.014604 0.007349 +In 0.02689 2.91403 5.89411 -0.014604 0.013757 0.007349 +In 2.91618 5.83146 11.67292 0.008538 0.013675 0.002487 +In 0.03424 5.82596 2.94201 0.006939 -0.002112 0.028732 +In 5.83146 2.91618 11.67292 0.013675 0.008538 0.002487 +In 5.82596 0.03424 2.94201 -0.002112 0.006939 0.028732 +In 2.93765 5.82823 5.89423 -0.010146 0.016158 0.007009 +In 5.82823 2.93765 5.89423 0.016158 -0.010146 0.007009 +In 5.82461 5.82461 2.92518 -0.002869 -0.002869 -0.045175 +In 2.92415 2.92415 8.78942 0.010602 0.010602 -0.013844 +In 2.93858 8.78021 2.9345 0.003738 -0.002954 0.015854 +In 8.78021 2.93858 2.9345 -0.002954 0.003738 0.015854 +In 2.92902 2.92902 2.92389 -0.004683 -0.004683 0.011981 +P 10.46544 10.46544 10.69746 -0.002397 -0.002397 0.002645 +P 10.46739 7.09861 6.87721 0.001443 0.002142 0.007143 +P 7.09861 10.46739 6.87721 0.002142 0.001443 0.007143 +P 7.097 7.097 10.69155 0.00506 0.00506 0.001429 +P 1.44981 10.23588 7.32826 0.003395 0.003184 -0.007502 +P 1.44836 7.32924 10.24177 0.014426 -0.00166 0.012866 +P 10.23588 1.44981 7.32826 0.003184 0.003395 -0.007502 +P 10.26548 7.29899 1.51299 0.010328 -0.020561 0.022193 +P 7.32924 1.44836 10.24177 -0.00166 0.014426 0.012866 +P 7.29899 10.26548 1.51299 -0.020561 0.010328 0.022193 +P 10.2644 10.2644 4.34799 0.009184 0.009184 0.007303 +P 10.23541 4.40434 10.2418 -0.004428 -0.007184 0.014547 +P 4.40434 10.23541 10.2418 -0.007184 -0.004428 0.014547 +P 7.30001 7.30001 4.3504 -0.017514 -0.017514 -0.003845 +P 7.32488 4.40399 7.32761 0.009722 -0.002405 -0.008166 +P 4.40399 7.32488 7.32761 -0.002405 0.009722 -0.008166 +P 1.4491 1.4491 10.21628 -0.013483 -0.013483 0.016569 +P 1.54808 10.28446 1.52229 -0.006458 0.024603 -0.035111 +P 10.28446 1.54808 1.52229 0.024603 -0.006458 -0.035111 +P 1.5499 7.27425 4.35056 0.000269 -0.003345 0.001766 +P 1.45176 4.40246 7.35868 -0.007487 -0.001356 -0.005813 +P 7.27425 1.5499 4.35056 -0.003345 0.000269 0.001766 +P 4.40246 1.45176 7.35868 -0.001356 -0.007487 -0.005813 +P 7.27089 4.31333 1.51017 0.002973 -0.011206 -0.001125 +P 4.31333 7.27089 1.51017 -0.011206 0.002973 -0.001125 +P 10.2949 4.31464 4.35499 -0.018362 -0.016424 -0.009351 +P 4.31464 10.2949 4.35499 -0.016424 -0.018362 -0.009351 +P 4.40326 4.40326 10.21112 -0.000621 -0.000621 0.019398 +P 1.47779 1.47779 4.40865 -0.001649 -0.001649 0.01166 +P 1.47471 4.37816 1.44485 -0.012554 0.01744 0.005135 +P 4.37816 1.47471 1.44485 0.01744 -0.012554 0.005135 +P 4.37693 4.37693 4.41288 0.011199 0.011199 -0.006963 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.61679577 stress="6.35998 2.37089 0.96772 2.37089 6.35998 0.96772 0.96772 0.96772 5.08203" pbc="T T T" +In 8.78064 8.78064 9.09556 0.000771 0.000771 -0.531002 +In 10.39937 10.39937 10.33814 0.2993 0.2993 0.267824 +In 10.54725 7.01403 7.09828 -0.042286 0.029088 -0.006732 +In 7.01403 10.54725 7.09828 0.029088 -0.042286 -0.006732 +In 7.16191 7.16191 10.33814 -0.311749 -0.311749 0.253417 +In 1.49537 10.23104 7.31777 -0.044742 0.009441 -0.034413 +In 1.49754 7.35903 10.29165 -0.048374 -0.043133 0.024059 +In 10.23104 1.49537 7.31777 0.009441 -0.044742 -0.034413 +In 10.23822 7.32306 1.47008 -0.0231 0.007251 -0.028432 +In 7.35903 1.49754 10.29165 -0.043133 -0.048374 0.024059 +In 7.32306 10.23822 1.47008 0.007251 -0.0231 -0.028432 +In 10.18808 10.18808 4.4864 0.179505 0.179505 -0.006431 +In 10.20224 4.35622 10.29165 0.089908 0.194368 0.089344 +In 4.35622 10.20224 10.29165 0.194368 0.089908 0.089344 +In 7.37319 7.37319 4.4864 -0.193846 -0.193846 -0.006061 +In 7.33024 4.35839 7.31777 -0.079263 0.192446 -0.078046 +In 4.35839 7.33024 7.31777 0.192446 -0.079263 -0.078046 +In 1.50294 1.50294 10.23884 -0.071368 -0.071368 0.030798 +In 1.50401 10.25909 1.51729 -0.13671 0.035646 -0.053421 +In 10.25909 1.50401 1.51729 0.035646 -0.13671 -0.053421 +In 1.58531 7.28576 4.29424 -0.39776 -0.398247 0.523154 +In 1.49744 4.35632 7.32564 -0.193228 0.227178 -0.190886 +In 7.28576 1.58531 4.29424 -0.398247 -0.39776 0.523154 +In 4.35632 1.49744 7.32564 0.227178 -0.193228 -0.190886 +In 7.30218 4.34975 1.51729 -0.097472 0.313124 -0.091108 +In 4.34975 7.30218 1.51729 0.313124 -0.097472 -0.091108 +In 10.27551 4.26845 4.29424 0.361118 0.603583 0.472944 +In 4.26845 10.27551 4.29424 0.603583 0.361118 0.472944 +In 4.35081 4.35081 10.23884 0.328883 0.328883 0.298544 +In 1.45343 1.45343 4.3857 0.15612 0.15612 0.134087 +In 1.46143 4.39233 1.4767 -0.007965 0.04869 -0.035849 +In 4.39233 1.46143 1.4767 0.04869 -0.007965 -0.035849 +In 4.40033 4.40033 4.3857 -0.109462 -0.109462 0.020135 +P 8.78064 8.78064 6.67275 0.003496 0.003496 0.022116 +P 0.06747 0.06747 8.7477 0.005285 0.005285 0.002762 +P 0.04656 8.8066 0.06555 -0.004839 0.013166 -0.015041 +P 8.8066 0.04656 0.06555 0.013166 -0.004839 -0.015041 +P 0.16937 8.73127 5.76562 -0.029498 0.019078 0.047332 +P 0.0605 5.79326 8.88135 0.015644 0.017725 -0.039027 +P 8.73127 0.16937 5.76562 0.019078 -0.029498 0.047332 +P 8.75468 5.8072 0.06555 0.005063 0.027431 -0.011021 +P 5.79326 0.0605 8.88135 0.017725 0.015644 -0.039027 +P 5.8072 8.75468 0.06555 0.027431 0.005063 -0.011021 +P 8.83 5.68438 5.76562 -0.019378 0.0627 0.049045 +P 5.68438 8.83 5.76562 0.0627 -0.019378 0.049045 +P 5.78629 5.78629 8.7477 0.03972 0.03972 0.029449 +P 2.95016 8.78168 8.79339 -0.245002 -0.007828 0.028857 +P 8.78168 2.95016 8.79339 -0.007828 -0.245002 0.028857 +P 8.78064 8.78064 2.94 0.006089 0.006089 -0.182244 +P 2.92863 0.00951 0.00674 -0.048001 0.020076 0.043788 +P 0.00951 2.92863 0.00674 0.020076 -0.048001 0.043788 +P 0.01045 0.01045 2.95347 -0.340682 -0.340682 0.148058 +P 2.93567 0.00204 5.84732 -0.145731 0.209101 0.124116 +P 0.00204 2.93567 5.84732 0.209101 -0.145731 0.124116 +P 2.93701 5.85123 0.01942 -0.068558 -0.079931 -0.075049 +P 11.70386 5.85741 2.93338 0.09402 -0.079591 -0.126464 +P 5.85123 2.93701 0.01942 -0.079931 -0.068558 -0.075049 +P 5.85741 11.70386 2.93338 -0.079591 0.09402 -0.126464 +P 2.94882 5.83143 5.85724 -0.184199 0.037811 -0.000345 +P 5.83143 2.94882 5.85724 0.037811 -0.184199 -0.000345 +P 5.84331 5.84331 2.95347 0.350866 0.350866 0.140112 +P 2.95352 2.95352 8.77252 -0.314154 -0.314154 0.093504 +P 2.94749 8.77497 2.95564 -0.228282 0.034136 -1.012386 +P 8.77497 2.94749 2.95564 0.034136 -0.228282 -1.012386 +P 2.93078 2.93078 2.93071 -0.043441 -0.043441 0.076096 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91707384 stress="5.46022 -0.74218 -0.02209 -0.74218 5.46022 -0.02209 -0.02209 -0.02209 4.45705" pbc="T T T" +In 8.78398 8.78398 9.04455 -0.002516 -0.002516 -0.037176 +In 10.41428 10.41428 10.35318 0.002306 0.002306 -0.007099 +In 10.53121 7.0336 7.11949 0.023332 -0.026034 -0.00868 +In 7.0336 10.53121 7.11949 -0.026034 0.023332 -0.00868 +In 7.15312 7.15312 10.3527 -0.009739 -0.009739 -0.006851 +In 1.48884 10.23468 7.32032 0.011542 6.0e-5 -0.004904 +In 1.48958 7.35002 10.29979 0.007948 0.004747 0.007931 +In 10.23468 1.48884 7.32032 6.0e-5 0.011542 -0.004904 +In 10.23874 7.32733 1.47114 0.007519 -0.014111 -0.000752 +In 7.35002 1.48958 10.29979 0.004747 0.007948 0.007931 +In 7.32733 10.23874 1.47114 -0.014111 0.007519 -0.000752 +In 10.18845 10.18845 4.49805 0.005059 0.005059 0.012813 +In 10.21582 4.36829 10.30018 -0.010608 -0.009943 0.005755 +In 4.36829 10.21582 10.30018 -0.009943 -0.010608 0.005755 +In 7.37625 7.37625 4.49708 -0.008634 -0.008634 0.011393 +In 7.32851 4.3677 7.31997 0.00057 -0.012604 -0.001987 +In 4.3677 7.32851 7.31997 -0.012604 0.00057 -0.001987 +In 1.4854 1.4854 10.2468 -0.001732 -0.001732 -0.007047 +In 1.45098 10.27797 1.50286 -0.010268 0.004201 -0.001647 +In 10.27797 1.45098 1.50286 0.004201 -0.010268 -0.001647 +In 1.5563 7.2848 4.31481 0.00946 -0.001733 -0.009375 +In 1.48308 4.37245 7.32347 -0.006093 0.008684 -0.01132 +In 7.2848 1.5563 4.31481 -0.001733 0.00946 -0.009375 +In 4.37245 1.48308 7.32347 0.008684 -0.006093 -0.01132 +In 7.28697 4.40504 1.50269 -0.004598 0.009743 0.000335 +In 4.40504 7.28697 1.50269 0.009743 -0.004598 0.000335 +In 10.27968 4.30123 4.31438 0.000459 -0.012013 -0.003881 +In 4.30123 10.27968 4.31438 -0.012013 0.000459 -0.003881 +In 4.37202 4.37202 10.24949 -0.002924 -0.002924 -0.017106 +In 1.46396 1.46396 4.39408 -0.001567 -0.001567 0.009909 +In 1.46908 4.38535 1.45984 0.004673 -0.001481 0.005581 +In 4.38535 1.46908 1.45984 -0.001481 0.004673 0.005581 +In 4.38991 4.38991 4.39213 0.005862 0.005862 0.01477 +P 8.78249 8.78249 6.63224 -0.00067 -0.00067 -0.014002 +P 0.06289 0.06289 8.74798 -0.000537 -0.000537 -0.014955 +P 0.0318 8.80163 0.05468 -0.0029 -0.0135 -0.000494 +P 8.80163 0.0318 0.05468 -0.0135 -0.0029 -0.000494 +P 0.15831 8.73713 5.78129 0.018008 -0.014738 0.005687 +P 0.05381 5.80356 8.8777 0.020425 -0.016886 0.023899 +P 8.73713 0.15831 5.78129 -0.014738 0.018008 0.005687 +P 8.76435 5.82517 0.05546 0.004013 0.008899 -0.001611 +P 5.80356 0.05381 8.8777 -0.016886 0.020425 0.023899 +P 5.82517 8.76435 0.05546 0.008899 0.004013 -0.001611 +P 8.82761 5.69824 5.78187 0.007994 -0.012869 0.00201 +P 5.69824 8.82761 5.78187 -0.012869 0.007994 0.00201 +P 5.7941 5.7941 8.7493 0.006646 0.006646 -0.010862 +P 2.92873 8.78283 8.80491 0.004136 -0.004159 0.001102 +P 8.78283 2.92873 8.80491 -0.004159 0.004136 0.001102 +P 8.78313 8.78313 2.92832 -0.005969 -0.005969 0.0063 +P 2.9104 0.0093 0.01283 0.004732 0.003846 0.017175 +P 0.0093 2.9104 0.01283 0.003846 0.004732 0.017175 +P -0.02685 -0.02685 2.99851 0.004834 0.004834 0.018957 +P 2.92447 0.01632 5.86011 0.006681 -0.005952 -0.005306 +P 0.01632 2.92447 5.86011 -0.005952 0.006681 -0.005306 +P 2.94438 5.8467 0.01413 -0.001855 0.001992 0.016551 +P 0.00938 5.84718 2.91057 0.008427 -0.000306 -0.008407 +P 5.8467 2.94438 0.01413 0.001992 -0.001855 0.016551 +P 5.84718 0.00938 2.91057 -0.000306 0.008427 -0.008407 +P 2.93157 5.83884 5.85986 -0.003832 0.008361 -0.004368 +P 5.83884 2.93157 5.85986 0.008361 -0.003832 -0.004368 +P 5.88178 5.88178 2.99833 0.003804 0.003804 0.019811 +P 2.92852 2.92852 8.79064 0.006236 0.006236 -0.021427 +P 2.92797 8.78323 2.86063 0.003173 -0.008281 0.001175 +P 8.78323 2.92797 2.86063 -0.008281 0.003173 0.001175 +P 2.92668 2.92668 2.9315 0.000678 0.000678 -0.006368 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91771407 stress="5.41509 -0.66821 -0.0372 -0.66821 5.41509 -0.0372 -0.0372 -0.0372 4.48163" pbc="T T T" +In 8.78407 8.78407 9.03878 -0.001596 -0.001596 0.008436 +In 10.41356 10.41356 10.35114 -0.00803 -0.00803 -0.002543 +In 10.53115 7.03377 7.12068 0.035565 -0.040273 -0.001215 +In 7.03377 10.53115 7.12068 -0.040273 0.035565 -0.001215 +In 7.15446 7.15446 10.35119 -0.007602 -0.007602 -0.009888 +In 1.48951 10.23552 7.32017 0.012888 -0.00789 -0.001499 +In 1.49004 7.34943 10.30145 0.012134 0.007809 0.000844 +In 10.23552 1.48951 7.32017 -0.00789 0.012888 -0.001499 +In 10.24059 7.32552 1.47215 -0.006306 -0.00241 -0.003139 +In 7.34943 1.49004 10.30145 0.007809 0.012134 0.000844 +In 7.32552 10.24059 1.47215 -0.00241 -0.006306 -0.003139 +In 10.18741 10.18741 4.50132 0.002645 0.002645 0.005246 +In 10.21632 4.36785 10.30155 -0.016793 -0.016743 -0.000761 +In 4.36785 10.21632 10.30155 -0.016743 -0.016793 -0.000761 +In 7.37747 7.37747 4.50023 -0.009073 -0.009073 0.004775 +In 7.32842 4.36708 7.31999 0.00293 -0.01697 0.00187 +In 4.36708 7.32842 7.31999 -0.01697 0.00293 0.00187 +In 1.48388 1.48388 10.24783 0.009025 0.009025 -0.023666 +In 1.44771 10.27865 1.50163 -0.005216 -0.001548 0.013455 +In 10.27865 1.44771 1.50163 -0.001548 -0.005216 0.013455 +In 1.55613 7.28604 4.31185 0.015265 -0.00033 0.004814 +In 1.4821 4.37331 7.32226 0.003187 0.003944 0.001383 +In 7.28604 1.55613 4.31185 -0.00033 0.015265 0.004814 +In 4.37331 1.4821 7.32226 0.003944 0.003187 0.001383 +In 7.28691 4.40804 1.50163 -0.003351 0.004458 0.015203 +In 4.40804 7.28691 1.50163 0.004458 -0.003351 0.015203 +In 10.27889 4.30065 4.3118 -0.002639 -0.012505 0.011569 +In 4.30065 10.27889 4.3118 -0.012505 -0.002639 0.011569 +In 4.37243 4.37243 10.249 -0.005268 -0.005268 -0.02706 +In 1.4645 1.4645 4.3968 -0.00407 -0.00407 -0.006153 +In 1.46862 4.38585 1.45838 0.016977 -0.01027 0.013115 +In 4.38585 1.46862 1.45838 -0.01027 0.016977 0.013115 +In 4.38948 4.38948 4.39501 0.010601 0.010601 0.003051 +P 8.78264 8.78264 6.63058 -0.001161 -0.001161 -0.046273 +P 0.06203 0.06203 8.74786 0.00615 0.00615 -0.02099 +P 0.03056 8.80128 0.05364 -0.005121 -0.015481 0.001518 +P 8.80128 0.03056 0.05364 -0.015481 -0.005121 0.001518 +P 0.15963 8.73574 5.7825 0.015063 -0.00886 0.000459 +P 0.05484 5.80228 8.87981 0.012132 -0.0061 0.013143 +P 8.73574 0.15963 5.7825 -0.00886 0.015063 0.000459 +P 8.76441 5.82624 0.05447 0.011752 0.011701 0.000446 +P 5.80228 0.05484 8.87981 -0.0061 0.012132 0.013143 +P 5.82624 8.76441 0.05447 0.011701 0.011752 0.000446 +P 8.82889 5.69664 5.78339 0.007923 -0.007719 -0.008754 +P 5.69664 8.82889 5.78339 -0.007719 0.007923 -0.008754 +P 5.7949 5.7949 8.74851 0.002666 0.002666 -0.007375 +P 2.92822 8.78275 8.80542 0.006669 -0.001975 0.005445 +P 8.78275 2.92822 8.80542 -0.001975 0.006669 0.005445 +P 8.78319 8.78319 2.92748 -0.005615 -0.005615 0.013422 +P 2.90826 0.00884 0.01355 0.017524 0.005791 0.017104 +P 0.00884 2.90826 0.01355 0.005791 0.017524 0.017104 +P -0.02794 -0.02794 3.00112 0.011969 0.011969 0.020691 +P 2.9259 0.01536 5.86003 0.002085 -0.00562 -0.010078 +P 0.01536 2.9259 5.86003 -0.00562 0.002085 -0.010078 +P 2.94681 5.84729 0.01458 -0.014103 -0.00364 0.017141 +P 0.01009 5.84642 2.91167 0.007619 -0.001696 -0.021386 +P 5.84729 2.94681 0.01458 -0.00364 -0.014103 0.017141 +P 5.84642 0.01009 2.91167 -0.001696 0.007619 -0.021386 +P 2.92979 5.84062 5.85954 0.001961 0.00424 -0.007195 +P 5.84062 2.92979 5.85954 0.00424 0.001961 -0.007195 +P 5.88274 5.88274 3.00043 -0.001307 -0.001307 0.02465 +P 2.92809 2.92809 8.79059 0.003134 0.003134 -0.026153 +P 2.92788 8.78353 2.85826 0.00181 -0.008759 -0.012265 +P 8.78353 2.92788 2.85826 -0.008759 0.00181 -0.012265 +P 2.92695 2.92695 2.93211 -0.001575 -0.001575 -0.012604 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91936109 stress="5.36513 -0.62115 0.01664 -0.62115 5.36513 0.01664 0.01664 0.01664 4.43005" pbc="T T T" +In 8.784 8.784 9.03499 -0.004889 -0.004889 -0.015477 +In 10.41223 10.41223 10.34928 -0.001622 -0.001622 -0.000626 +In 10.53448 7.03009 7.12151 0.009746 -0.012177 -0.010334 +In 7.03009 10.53448 7.12151 -0.012177 0.009746 -0.010334 +In 7.15481 7.15481 10.34905 -0.001211 -0.001211 -0.002536 +In 1.49127 10.23545 7.3199 0.007767 -0.009865 -0.00121 +In 1.49155 7.3497 10.30284 0.009314 0.002375 0.003859 +In 10.23545 1.49127 7.3199 -0.009865 0.007767 -0.00121 +In 10.24147 7.32385 1.47265 -0.01428 0.011542 0.00473 +In 7.3497 1.49155 10.30284 0.002375 0.009314 0.003859 +In 7.32385 10.24147 1.47265 0.011542 -0.01428 0.00473 +In 10.18683 10.18683 4.50443 -0.00205 -0.00205 0.004345 +In 10.21512 4.36591 10.30257 -0.004253 -0.007648 0.005741 +In 4.36591 10.21512 10.30257 -0.007648 -0.004253 0.005741 +In 7.37758 7.37758 4.50318 -0.00178 -0.00178 0.005599 +In 7.32862 4.36498 7.32019 0.004648 -0.003837 -0.002942 +In 4.36498 7.32862 7.32019 -0.003837 0.004648 -0.002942 +In 1.48352 1.48352 10.24641 0.011644 0.011644 -0.011286 +In 1.44463 10.27904 1.50192 -0.001669 -0.004754 0.011046 +In 10.27904 1.44463 1.50192 -0.004754 -0.001669 0.011046 +In 1.55743 7.287 4.30995 0.006478 -0.003269 -0.001015 +In 1.48162 4.37436 7.32144 0.003488 0.001002 -0.000125 +In 7.287 1.55743 4.30995 -0.003269 0.006478 -0.001015 +In 4.37436 1.48162 7.32144 0.001002 0.003488 -0.000125 +In 7.28655 4.41085 1.50224 -0.002037 0.007697 0.008779 +In 4.41085 7.28655 1.50224 0.007697 -0.002037 0.008779 +In 10.27801 4.299 4.31085 0.000299 -0.002113 -0.005537 +In 4.299 10.27801 4.31085 -0.002113 0.000299 -0.005537 +In 4.37225 4.37225 10.24604 -0.002421 -0.002421 -0.004773 +In 1.46455 1.46455 4.39839 0.005916 0.005916 -0.008862 +In 1.46986 4.38528 1.45847 0.01306 -0.0076 0.012878 +In 4.38528 1.46986 1.45847 -0.0076 0.01306 0.012878 +In 4.39014 4.39014 4.39758 -0.000774 -0.000774 -0.007938 +P 8.78265 8.78265 6.62487 -0.000912 -0.000912 -0.006509 +P 0.06194 0.06194 8.74577 0.003192 0.003192 -0.010389 +P 0.02909 8.79955 0.05296 -0.001713 0.002878 0.00306 +P 8.79955 0.02909 0.05296 0.002878 -0.001713 0.00306 +P 0.16211 8.7338 5.7835 0.004555 -0.002741 -0.000217 +P 0.05681 5.80068 8.88273 0.005416 -0.007108 0.012529 +P 8.7338 0.16211 5.7835 -0.002741 0.004555 -0.000217 +P 8.76556 5.8282 0.05373 -0.004721 -8.0e-5 -0.000116 +P 5.80068 0.05681 8.88273 -0.007108 0.005416 0.012529 +P 5.8282 8.76556 0.05373 -8.0e-5 -0.004721 -0.000116 +P 8.83065 5.69463 5.78377 -0.000161 -0.002504 -0.001848 +P 5.69463 8.83065 5.78377 -0.002504 -0.000161 -0.001848 +P 5.79579 5.79579 8.74719 -0.005497 -0.005497 -0.011084 +P 2.92845 8.78249 8.80635 7.2e-5 -0.000555 0.002785 +P 8.78249 2.92845 8.80635 -0.000555 7.2e-5 0.002785 +P 8.7827 8.7827 2.92809 -0.00194 -0.00194 0.008169 +P 2.90822 0.00903 0.01575 0.004104 0.006359 0.00053 +P 0.00903 2.90822 0.01575 0.006359 0.004104 0.00053 +P -0.02767 -0.02767 3.00515 0.002417 0.002417 0.007711 +P 2.92723 0.01406 5.85901 -0.003923 0.007613 -0.001149 +P 0.01406 2.92723 5.85901 0.007613 -0.003923 -0.001149 +P 2.9474 5.84741 0.01656 0.001299 -0.010116 -0.000896 +P 0.01138 5.84566 2.91052 0.001175 -0.005389 -0.005282 +P 5.84741 2.9474 0.01656 -0.010116 0.001299 -0.000896 +P 5.84566 0.01138 2.91052 -0.005389 0.001175 -0.005282 +P 2.92857 5.84244 5.85861 0.006527 -0.0074 -0.000728 +P 5.84244 2.92857 5.85861 -0.0074 0.006527 -0.000728 +P 5.88338 5.88338 3.00443 -0.001511 -0.001511 0.010797 +P 2.92805 2.92805 8.78808 -0.000799 -0.000799 -0.022106 +P 2.92798 8.78294 2.85522 0.000939 0.000914 -0.009145 +P 8.78294 2.92798 2.85522 0.000914 0.000939 -0.009145 +P 2.92701 2.92701 2.93139 0.002882 0.002882 0.014176 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91953784 stress="5.33161 -0.5979 0.04343 -0.5979 5.33161 0.04343 0.04343 0.04343 4.39625" pbc="T T T" +In 8.78396 8.78396 9.03312 -0.006503 -0.006503 -0.027073 +In 10.41158 10.41158 10.34836 0.001644 0.001644 0.000528 +In 10.53612 7.02828 7.12191 -0.002944 0.001613 -0.014758 +In 7.02828 10.53612 7.12191 0.001613 -0.002944 -0.014758 +In 7.15498 7.15498 10.348 0.001988 0.001988 0.001428 +In 1.49214 10.23542 7.31978 0.004927 -0.01079 -0.001031 +In 1.4923 7.34984 10.30353 0.007806 -0.000366 0.005308 +In 10.23542 1.49214 7.31978 -0.01079 0.004927 -0.001031 +In 10.24191 7.32302 1.4729 -0.018279 0.01862 0.008549 +In 7.34984 1.4923 10.30353 -0.000366 0.007806 0.005308 +In 7.32302 10.24191 1.4729 0.01862 -0.018279 0.008549 +In 10.18655 10.18655 4.50595 -0.004278 -0.004278 0.003583 +In 10.21453 4.36495 10.30307 0.002125 -0.002885 0.008902 +In 4.36495 10.21453 10.30307 -0.002885 0.002125 0.008902 +In 7.37764 7.37764 4.50464 0.001818 0.001818 0.005688 +In 7.32872 4.36395 7.32029 0.005449 0.002975 -0.005357 +In 4.36395 7.32872 7.32029 0.002975 0.005449 -0.005357 +In 1.48334 1.48334 10.24571 0.012872 0.012872 -0.004951 +In 1.44311 10.27923 1.50206 0.00028 -0.006366 0.009768 +In 10.27923 1.44311 1.50206 -0.006366 0.00028 0.009768 +In 1.55808 7.28747 4.30902 0.001976 -0.004774 -0.003837 +In 1.48139 4.37489 7.32103 0.003654 -0.000628 -0.000706 +In 7.28747 1.55808 4.30902 -0.004774 0.001976 -0.003837 +In 4.37489 1.48139 7.32103 -0.000628 0.003654 -0.000706 +In 7.28637 4.41224 1.50253 -0.001376 0.009236 0.005525 +In 4.41224 7.28637 1.50253 0.009236 -0.001376 0.005525 +In 10.27757 4.29818 4.31039 0.0018 0.003196 -0.013991 +In 4.29818 10.27757 4.31039 0.003196 0.0018 -0.013991 +In 4.37217 4.37217 10.24458 -0.000967 -0.000967 0.006585 +In 1.46457 1.46457 4.39917 0.010842 0.010842 -0.010334 +In 1.47047 4.385 1.45851 0.01087 -0.006168 0.012655 +In 4.385 1.47047 1.45851 -0.006168 0.01087 0.012655 +In 4.39046 4.39046 4.39885 -0.006513 -0.006513 -0.0136 +P 8.78266 8.78266 6.62206 -0.000807 -0.000807 0.013065 +P 0.06189 0.06189 8.74474 0.001694 0.001694 -0.005215 +P 0.02837 8.79869 0.05263 -9.4e-5 0.011931 0.00378 +P 8.79869 0.02837 0.05263 0.011931 -9.4e-5 0.00378 +P 0.16333 8.73285 5.784 -0.000569 0.000202 -0.000521 +P 0.05778 5.7999 8.88417 0.002105 -0.007634 0.012313 +P 8.73285 0.16333 5.784 0.000202 -0.000569 -0.000521 +P 8.76613 5.82917 0.05337 -0.012863 -0.005852 -0.000468 +P 5.7999 0.05778 8.88417 -0.007634 0.002105 0.012313 +P 5.82917 8.76613 0.05337 -0.005852 -0.012863 -0.000468 +P 8.83152 5.69364 5.78396 -0.004109 2.4e-5 0.001565 +P 5.69364 8.83152 5.78396 2.4e-5 -0.004109 0.001565 +P 5.79623 5.79623 8.74654 -0.009508 -0.009508 -0.01297 +P 2.92856 8.78237 8.8068 -0.003237 0.000131 0.001481 +P 8.78237 2.92856 8.8068 0.000131 -0.003237 0.001481 +P 8.78246 8.78246 2.92839 -0.000143 -0.000143 0.005486 +P 2.9082 0.00912 0.01684 -0.00252 0.00661 -0.007603 +P 0.00912 2.9082 0.01684 0.00661 -0.00252 -0.007603 +P -0.02754 -0.02754 3.00714 -0.002316 -0.002316 0.00138 +P 2.92788 0.01342 5.85851 -0.006892 0.01415 0.003277 +P 0.01342 2.92788 5.85851 0.01415 -0.006892 0.003277 +P 2.94769 5.84747 0.01753 0.008899 -0.013302 -0.00976 +P 0.01202 5.84529 2.90995 -0.001978 -0.007245 0.002726 +P 5.84747 2.94769 0.01753 -0.013302 0.008899 -0.00976 +P 5.84529 0.01202 2.90995 -0.007245 -0.001978 0.002726 +P 2.92796 5.84333 5.85815 0.008758 -0.013139 0.002454 +P 5.84333 2.92796 5.85815 -0.013139 0.008758 0.002454 +P 5.8837 5.8837 3.0064 -0.001626 -0.001626 0.004029 +P 2.92802 2.92802 8.78684 -0.002771 -0.002771 -0.020144 +P 2.92803 8.78265 2.85372 0.000499 0.005695 -0.007711 +P 8.78265 2.92803 2.85372 0.005695 0.000499 -0.007711 +P 2.92704 2.92704 2.93104 0.005051 0.005051 0.027399 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92018501 stress="5.29349 -0.62692 0.00356 -0.62692 5.29349 0.00356 0.00356 0.00356 4.40015" pbc="T T T" +In 8.78325 8.78325 9.02833 0.000437 0.000437 0.006088 +In 10.41106 10.41106 10.34745 -0.000409 -0.000409 -0.011153 +In 10.53755 7.02653 7.12081 0.001697 -0.001101 -0.000622 +In 7.02653 10.53755 7.12081 -0.001101 0.001697 -0.000622 +In 7.15536 7.15536 10.34703 -0.00313 -0.00313 -0.008776 +In 1.49357 10.23425 7.31953 -0.001783 0.001967 -0.001341 +In 1.4939 7.34994 10.30481 -0.002416 -0.004068 0.009458 +In 10.23425 1.49357 7.31953 0.001967 -0.001783 -0.001341 +In 10.24046 7.3241 1.47405 -0.004891 0.004754 -0.00058 +In 7.34994 1.4939 10.30481 -0.004068 -0.002416 0.009458 +In 7.3241 10.24046 1.47405 0.004754 -0.004891 -0.00058 +In 10.1858 10.1858 4.50794 -0.000557 -0.000557 0.007316 +In 10.21412 4.36365 10.30453 0.005447 0.002006 0.00894 +In 4.36365 10.21412 10.30453 0.002006 0.005447 0.00894 +In 7.37789 7.37789 4.50677 0.001856 0.001856 0.008421 +In 7.3294 4.36317 7.31983 -0.000117 0.003287 -0.002589 +In 4.36317 7.3294 7.31983 0.003287 -0.000117 -0.002589 +In 1.48449 1.48449 10.24446 0.003681 0.003681 -0.00634 +In 1.44153 10.27878 1.50323 0.001145 0.008268 -0.003525 +In 10.27878 1.44153 1.50323 0.008268 0.001145 -0.003525 +In 1.55897 7.28747 4.30763 0.001138 -0.006642 -0.00015 +In 1.48152 4.37537 7.32053 -0.004061 0.002747 -0.001117 +In 7.28747 1.55897 4.30763 -0.006642 0.001138 -0.00015 +In 4.37537 1.48152 7.32053 0.002747 -0.004061 -0.001117 +In 7.28604 4.41465 1.50342 -0.007754 -0.000992 -0.003685 +In 4.41465 7.28604 1.50342 -0.000992 -0.007754 -0.003685 +In 10.2773 4.29766 4.30844 0.00595 -0.00049 0.000273 +In 4.29766 10.2773 4.30844 -0.00049 0.00595 0.000273 +In 4.37198 4.37198 10.24373 -0.004974 -0.004974 -0.007323 +In 1.46572 1.46572 4.39891 0.000113 0.000113 -0.000224 +In 1.47225 4.38406 1.45987 0.002442 -0.003283 0.000652 +In 4.38406 1.47225 1.45987 -0.003283 0.002442 0.000652 +In 4.39012 4.39012 4.39877 -5.7e-5 -5.7e-5 -0.000679 +P 8.78258 8.78258 6.62046 -0.000619 -0.000619 -0.002978 +P 0.06201 0.06201 8.74311 0.000797 0.000797 0.003283 +P 0.0276 8.79903 0.05267 0.000222 0.005463 0.003268 +P 8.79903 0.0276 0.05267 0.005463 0.000222 0.003268 +P 0.16456 8.73186 5.78446 -0.001209 -0.000581 -0.007866 +P 0.05902 5.79827 8.88697 -0.007645 0.004907 -0.006346 +P 8.73186 0.16456 5.78446 -0.000581 -0.001209 -0.007866 +P 8.76539 5.82957 0.05293 -0.006544 -0.00152 0.002804 +P 5.79827 0.05902 8.88697 0.004907 -0.007645 -0.006346 +P 5.82957 8.76539 0.05293 -0.00152 -0.006544 0.002804 +P 8.83201 5.69261 5.78432 8.7e-5 -0.002334 -0.006588 +P 5.69261 8.83201 5.78432 -0.002334 8.7e-5 -0.006588 +P 5.7957 5.7957 8.7445 -0.00331 -0.00331 -0.00141 +P 2.92834 8.78225 8.80743 0.002146 -0.001306 0.00166 +P 8.78225 2.92834 8.80743 -0.001306 0.002146 0.00166 +P 8.7822 8.7822 2.92927 -0.00033 -0.00033 0.015517 +P 2.90792 0.0099 0.01718 -0.010448 0.005687 0.002191 +P 0.0099 2.90792 0.01718 0.005687 -0.010448 0.002191 +P -0.02764 -0.02764 3.00938 -0.002933 -0.002933 -0.000288 +P 2.92785 0.01422 5.85832 -0.000531 0.001352 -0.00157 +P 0.01422 2.92785 5.85832 0.001352 -0.000531 -0.00157 +P 2.94893 5.84615 0.01754 0.010596 -0.003293 0.001694 +P 0.01248 5.84414 2.90964 -0.005557 0.006517 -0.002678 +P 5.84615 2.94893 0.01754 -0.003293 0.010596 0.001694 +P 5.84414 0.01248 2.90964 0.006517 -0.005557 -0.002678 +P 2.92823 5.8429 5.85792 0.005484 -0.004213 -0.001415 +P 5.8429 2.92823 5.85792 -0.004213 0.005484 -0.001415 +P 5.88386 5.88386 3.0089 0.000786 0.000786 0.00114 +P 2.92771 2.92771 8.78344 0.005783 0.005783 0.001065 +P 2.92813 8.78294 2.85134 0.002672 -0.003788 0.001272 +P 8.78294 2.92813 2.85134 -0.003788 0.002672 0.001272 +P 2.9276 2.9276 2.93353 0.003454 0.003454 0.012063 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92019474 stress="5.29803 -0.62957 0.00048 -0.62957 5.29803 0.00048 0.00048 0.00048 4.40767" pbc="T T T" +In 8.78318 8.78318 9.02785 0.001086 0.001086 0.009052 +In 10.411 10.411 10.34736 -0.00058 -0.00058 -0.012435 +In 10.53769 7.02636 7.1207 0.002343 -0.00161 0.000647 +In 7.02636 10.53769 7.1207 -0.00161 0.002343 0.000647 +In 7.1554 7.1554 10.34694 -0.003652 -0.003652 -0.009958 +In 1.49371 10.23414 7.31951 -0.002274 0.003067 -0.001462 +In 1.49406 7.34995 10.30494 -0.003268 -0.004447 0.010035 +In 10.23414 1.49371 7.31951 0.003067 -0.002274 -0.001462 +In 10.24031 7.32421 1.47417 -0.003736 0.003507 -0.001322 +In 7.34995 1.49406 10.30494 -0.004447 -0.003268 0.010035 +In 7.32421 10.24031 1.47417 0.003507 -0.003736 -0.001322 +In 10.18573 10.18573 4.50814 -0.000337 -0.000337 0.007984 +In 10.21408 4.36351 10.30467 0.005724 0.002305 0.009169 +In 4.36351 10.21408 10.30467 0.002305 0.005724 0.009169 +In 7.37791 7.37791 4.50698 0.001927 0.001927 0.008935 +In 7.32947 4.36309 7.31978 -0.000559 0.003226 -0.002404 +In 4.36309 7.32947 7.31978 0.003226 -0.000559 -0.002404 +In 1.48461 1.48461 10.24433 0.002896 0.002896 -0.006613 +In 1.44137 10.27873 1.50335 0.000999 0.009671 -0.004656 +In 10.27873 1.44137 1.50335 0.009671 0.000999 -0.004656 +In 1.55906 7.28747 4.30749 0.001167 -0.006824 3.2e-5 +In 1.48153 4.37542 7.32048 -0.004831 0.003104 -0.001163 +In 7.28747 1.55906 4.30749 -0.006824 0.001167 3.2e-5 +In 4.37542 1.48153 7.32048 0.003104 -0.004831 -0.001163 +In 7.286 4.4149 1.50351 -0.008477 -0.00167 -0.004429 +In 4.4149 7.286 1.50351 -0.00167 -0.008477 -0.004429 +In 10.27727 4.29761 4.30824 0.006322 -0.000933 0.001437 +In 4.29761 10.27727 4.30824 -0.000933 0.006322 0.001437 +In 4.37196 4.37196 10.24365 -0.005422 -0.005422 -0.008792 +In 1.46584 1.46584 4.39889 -0.000846 -0.000846 0.000711 +In 1.47243 4.38397 1.46001 0.001811 -0.003133 -0.000376 +In 4.38397 1.47243 1.46001 -0.003133 0.001811 -0.000376 +In 4.39009 4.39009 4.39876 0.000577 0.000577 0.000549 +P 8.78257 8.78257 6.6203 -0.000604 -0.000604 -0.00456 +P 0.06203 0.06203 8.74295 0.000713 0.000713 0.004154 +P 0.02752 8.79906 0.05267 0.000264 0.004846 0.003258 +P 8.79906 0.02752 0.05267 0.004846 0.000264 0.003258 +P 0.16468 8.73176 5.78451 -0.001269 -0.000665 -0.008593 +P 0.05914 5.79811 8.88725 -0.008583 0.006135 -0.008278 +P 8.73176 0.16468 5.78451 -0.000665 -0.001269 -0.008593 +P 8.76531 5.82962 0.05289 -0.005956 -0.001092 0.003158 +P 5.79811 0.05914 8.88725 0.006135 -0.008583 -0.008278 +P 5.82962 8.76531 0.05289 -0.001092 -0.005956 0.003158 +P 8.83206 5.6925 5.78436 0.000484 -0.002561 -0.0074 +P 5.6925 8.83206 5.78436 -0.002561 0.000484 -0.0074 +P 5.79565 5.79565 8.7443 -0.002708 -0.002708 -0.000249 +P 2.92832 8.78224 8.8075 0.002676 -0.00145 0.001658 +P 8.78224 2.92832 8.8075 -0.00145 0.002676 0.001658 +P 8.78217 8.78217 2.92936 -0.000349 -0.000349 0.016468 +P 2.90789 0.00998 0.01722 -0.011221 0.00561 0.003124 +P 0.00998 2.90789 0.01722 0.00561 -0.011221 0.003124 +P -0.02765 -0.02765 3.00961 -0.002991 -0.002991 -0.000495 +P 2.92785 0.0143 5.8583 0.000117 8.5e-5 -0.002072 +P 0.0143 2.92785 5.8583 8.5e-5 0.000117 -0.002072 +P 2.94905 5.84602 0.01755 0.010778 -0.002313 0.002812 +P 0.01253 5.84402 2.90961 -0.005902 0.007871 -0.003177 +P 5.84602 2.94905 0.01755 -0.002313 0.010778 0.002812 +P 5.84402 0.01253 2.90961 0.007871 -0.005902 -0.003177 +P 2.92826 5.84286 5.8579 0.005149 -0.003329 -0.001813 +P 5.84286 2.92826 5.8579 -0.003329 0.005149 -0.001813 +P 5.88388 5.88388 3.00915 0.001022 0.001022 0.000769 +P 2.92768 2.92768 8.78309 0.006634 0.006634 0.003192 +P 2.92814 8.78296 2.8511 0.002893 -0.004718 0.00221 +P 8.78296 2.92814 2.8511 -0.004718 0.002893 0.00221 +P 2.92766 2.92766 2.93378 0.003299 0.003299 0.010497 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92049209 stress="5.28264 -0.59896 -0.00397 -0.59896 5.28264 -0.00397 -0.00397 -0.00397 4.40102" pbc="T T T" +In 8.78304 8.78304 9.02716 -0.000475 -0.000475 0.003665 +In 10.41076 10.41076 10.34572 0.000801 0.000801 -0.00284 +In 10.53843 7.02559 7.12038 -0.007184 0.006493 -0.005383 +In 7.02559 10.53843 7.12038 0.006493 -0.007184 -0.005383 +In 7.15515 7.15515 10.34555 -0.004212 -0.004212 -0.005754 +In 1.49396 10.23406 7.31927 -0.003073 0.000258 3.2e-5 +In 1.49427 7.34951 10.30645 -0.003068 -0.003126 0.004065 +In 10.23406 1.49396 7.31927 0.000258 -0.003073 3.2e-5 +In 10.23942 7.32495 1.47442 -0.00366 0.002503 -0.002816 +In 7.34951 1.49427 10.30645 -0.003126 -0.003068 0.004065 +In 7.32495 10.23942 1.47442 0.002503 -0.00366 -0.002816 +In 10.18544 10.18544 4.50967 0.001927 0.001927 0.002789 +In 10.21455 4.36331 10.30615 0.002809 0.000677 0.004376 +In 4.36331 10.21455 10.30615 0.000677 0.002809 0.004376 +In 7.3782 7.3782 4.50866 -0.001493 -0.001493 0.004239 +In 7.32964 4.36317 7.31937 0.000263 0.001593 2.3e-5 +In 4.36317 7.32964 7.31937 0.001593 0.000263 2.3e-5 +In 1.48531 1.48531 10.24319 6.4e-5 6.4e-5 -0.006267 +In 1.44094 10.2796 1.50326 0.003063 0.002063 0.001986 +In 10.2796 1.44094 1.50326 0.002063 0.003063 0.001986 +In 1.55948 7.28674 4.30702 0.001905 -0.00426 -0.000305 +In 1.48107 4.37592 7.32018 -0.002731 0.002868 -0.000108 +In 7.28674 1.55948 4.30702 -0.00426 0.001905 -0.000305 +In 4.37592 1.48107 7.32018 0.002868 -0.002731 -0.000108 +In 7.28499 4.41556 1.50335 -0.003421 -0.002351 0.001767 +In 4.41556 7.28499 1.50335 -0.002351 -0.003421 0.001767 +In 10.27785 4.29733 4.30772 0.002981 -0.001608 -0.000849 +In 4.29733 10.27785 4.30772 -0.001608 0.002981 -0.000849 +In 4.37132 4.37132 10.24242 0.001383 0.001383 -0.00385 +In 1.46615 1.46615 4.39887 -0.005874 -0.005874 0.001074 +In 1.47324 4.38331 1.46044 -0.002061 0.002007 -0.000278 +In 4.38331 1.47324 1.46044 0.002007 -0.002061 -0.000278 +In 4.39004 4.39004 4.39879 0.006328 0.006328 0.002284 +P 8.78248 8.78248 6.61926 -0.000588 -0.000588 0.004513 +P 0.06215 0.06215 8.74283 0.002878 0.002878 -0.000998 +P 0.02729 8.7997 0.05303 -0.00287 0.002466 -0.00028 +P 8.7997 0.02729 0.05303 0.002466 -0.00287 -0.00028 +P 0.16497 8.73135 5.78376 0.002807 -0.001673 -0.002042 +P 0.05866 5.7982 8.88733 -0.002447 0.004292 0.000197 +P 8.73135 0.16497 5.78376 -0.001673 0.002807 -0.002042 +P 8.76443 5.82964 0.05308 -0.00112 0.003566 0.000865 +P 5.7982 0.05866 8.88733 0.004292 -0.002447 0.000197 +P 5.82964 8.76443 0.05308 0.003566 -0.00112 0.000865 +P 8.83228 5.69187 5.7837 0.003921 -0.001944 -0.00212 +P 5.69187 8.83228 5.7837 -0.001944 0.003921 -0.00212 +P 5.79518 5.79518 8.74357 -0.001355 -0.001355 -0.000746 +P 2.92853 8.78204 8.80789 0.000954 -0.00027 0.004719 +P 8.78204 2.92853 8.80789 -0.00027 0.000954 0.004719 +P 8.78204 8.78204 2.93142 0.00035 0.00035 0.005513 +P 2.9066 0.01085 0.01767 -0.001711 0.00664 0.000593 +P 0.01085 2.9066 0.01767 0.00664 -0.001711 0.000593 +P -0.028 -0.028 3.01032 -0.000682 -0.000682 0.002394 +P 2.92785 0.01458 5.85802 0.000278 -0.002173 -2.5e-5 +P 0.01458 2.92785 5.85802 -0.002173 0.000278 -2.5e-5 +P 2.95062 5.84532 0.01785 -0.000672 -0.004485 0.000704 +P 0.01206 5.84446 2.90916 -0.000829 0.002986 -0.006807 +P 5.84532 2.95062 0.01785 -0.004485 -0.000672 0.000704 +P 5.84446 0.01206 2.90916 0.002986 -0.000829 -0.006807 +P 2.9289 5.84236 5.85763 -0.001051 0.001747 0.000905 +P 5.84236 2.9289 5.85763 0.001747 -0.001051 0.000905 +P 5.88404 5.88404 3.01009 0.002159 0.002159 0.001332 +P 2.92828 2.92828 8.78226 -0.000188 -0.000188 -0.002589 +P 2.92848 8.78256 2.85051 -0.000255 -0.000995 -0.000301 +P 8.78256 2.92848 2.85051 -0.000995 -0.000255 -0.000301 +P 2.9282 2.9282 2.93575 -0.001124 -0.001124 -0.002595 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92051896 stress="5.27844 -0.58828 -0.00553 -0.58828 5.27844 -0.00553 -0.00553 -0.00553 4.39987" pbc="T T T" +In 8.783 8.783 9.02692 -0.001147 -0.001147 0.001112 +In 10.41068 10.41068 10.34514 0.00108 0.00108 -0.000388 +In 10.53869 7.02531 7.12027 -0.010051 0.008794 -0.007823 +In 7.02531 10.53869 7.12027 0.008794 -0.010051 -0.007823 +In 7.15506 7.15506 10.34505 -0.004538 -0.004538 -0.005025 +In 1.49405 10.23404 7.31918 -0.003044 -0.000869 0.000326 +In 1.49434 7.34936 10.30699 -0.002831 -0.002857 0.002635 +In 10.23404 1.49405 7.31918 -0.000869 -0.003044 0.000326 +In 10.23909 7.32521 1.47452 -0.004217 0.002613 -0.003076 +In 7.34936 1.49434 10.30699 -0.002857 -0.002831 0.002635 +In 7.32521 10.23909 1.47452 0.002613 -0.004217 -0.003076 +In 10.18533 10.18533 4.51022 0.002576 0.002576 0.001769 +In 10.21472 4.36324 10.30668 0.001941 -6.0e-5 0.00334 +In 4.36324 10.21472 10.30668 -6.0e-5 0.001941 0.00334 +In 7.37831 7.37831 4.50927 -0.002617 -0.002617 0.003398 +In 7.3297 4.36319 7.31922 0.000719 0.001033 0.000542 +In 4.36319 7.3297 7.31922 0.001033 0.000719 0.000542 +In 1.48557 1.48557 10.24279 -0.000481 -0.000481 -0.006801 +In 1.44078 10.27991 1.50322 0.003452 -0.000152 0.004392 +In 10.27991 1.44078 1.50322 -0.000152 0.003452 0.004392 +In 1.55964 7.28648 4.30685 0.002493 -0.003796 -0.000744 +In 1.4809 4.37609 7.32008 -0.00237 0.003191 3.8e-5 +In 7.28648 1.55964 4.30685 -0.003796 0.002493 -0.000744 +In 4.37609 1.4809 7.32008 0.003191 -0.00237 3.8e-5 +In 7.28462 4.41579 1.50329 -0.002236 -0.002097 0.003973 +In 4.41579 7.28462 1.50329 -0.002097 -0.002236 0.003973 +In 10.27806 4.29723 4.30753 0.002079 -0.002037 -0.001992 +In 4.29723 10.27806 4.30753 -0.002037 0.002079 -0.001992 +In 4.37109 4.37109 10.24198 0.003467 0.003467 -0.002684 +In 1.46626 1.46626 4.39887 -0.007303 -0.007303 0.001196 +In 1.47352 4.38308 1.46059 -0.002766 0.003308 0.000199 +In 4.38308 1.47352 1.46059 0.003308 -0.002766 0.000199 +In 4.39002 4.39002 4.3988 0.008213 0.008213 0.003025 +P 8.78245 8.78245 6.61889 -0.000588 -0.000588 0.007773 +P 0.06219 0.06219 8.74279 0.003646 0.003646 -0.002828 +P 0.0272 8.79992 0.05316 -0.003989 0.001598 -0.001493 +P 8.79992 0.0272 0.05316 0.001598 -0.003989 -0.001493 +P 0.16507 8.7312 5.78349 0.004251 -0.002026 0.000339 +P 0.05848 5.79824 8.88736 -0.000252 0.003617 0.003261 +P 8.7312 0.16507 5.78349 -0.002026 0.004251 0.000339 +P 8.76411 5.82965 0.05314 0.000599 0.005218 9.2e-5 +P 5.79824 0.05848 8.88736 0.003617 -0.000252 0.003261 +P 5.82965 8.76411 0.05314 0.005218 0.000599 9.2e-5 +P 8.83236 5.69165 5.78346 0.005123 -0.001726 -0.000188 +P 5.69165 8.83236 5.78346 -0.001726 0.005123 -0.000188 +P 5.79501 5.79501 8.74331 -0.000867 -0.000867 -0.000911 +P 2.9286 8.78197 8.80803 0.000332 0.000147 0.005836 +P 8.78197 2.9286 8.80803 0.000147 0.000332 0.005836 +P 8.782 8.782 2.93216 0.000596 0.000596 0.001602 +P 2.90613 0.01116 0.01783 0.001691 0.007002 -0.000272 +P 0.01116 2.90613 0.01783 0.007002 0.001691 -0.000272 +P -0.02813 -0.02813 3.01058 0.000151 0.000151 0.003438 +P 2.92785 0.01468 5.85792 0.000342 -0.002987 0.000726 +P 0.01468 2.92785 5.85792 -0.002987 0.000342 0.000726 +P 2.95119 5.84506 0.01796 -0.004772 -0.005257 -1.5e-5 +P 0.01189 5.84462 2.909 0.000981 0.001234 -0.008036 +P 5.84506 2.95119 0.01796 -0.005257 -0.004772 -1.5e-5 +P 5.84462 0.01189 2.909 0.001234 0.000981 -0.008036 +P 2.92913 5.84218 5.85753 -0.003274 0.003565 0.001899 +P 5.84218 2.92913 5.85753 0.003565 -0.003274 0.001899 +P 5.8841 5.8841 3.01043 0.002549 0.002549 0.001541 +P 2.92849 2.92849 8.78196 -0.002636 -0.002636 -0.0046 +P 2.92861 8.78242 2.8503 -0.001379 0.000327 -0.001142 +P 8.78242 2.92861 2.8503 0.000327 -0.001379 -0.001142 +P 2.9284 2.9284 2.93646 -0.00271 -0.00271 -0.00725 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92067382 stress="5.28435 -0.59486 0.01121 -0.59486 5.28435 0.01121 0.01121 0.01121 4.3928" pbc="T T T" +In 8.7828 8.7828 9.02669 -0.001375 -0.001375 0.008331 +In 10.41068 10.41068 10.34426 0.002932 0.002932 0.00085 +In 10.53792 7.02592 7.11922 0.002502 -0.000473 0.00323 +In 7.02592 10.53792 7.11922 -0.000473 0.002502 0.00323 +In 7.15441 7.15441 10.34377 -0.000818 -0.000818 0.002574 +In 1.49383 10.2339 7.3191 0.002262 -0.004608 0.003256 +In 1.49412 7.34881 10.30806 -0.000772 0.001591 -0.000353 +In 10.2339 1.49383 7.3191 -0.004608 0.002262 0.003256 +In 10.23816 7.32589 1.4743 -0.001852 0.003623 -0.001271 +In 7.34881 1.49412 10.30806 0.001591 -0.000772 -0.000353 +In 7.32589 10.23816 1.4743 0.003623 -0.001852 -0.001271 +In 10.18547 10.18547 4.5112 0.001399 0.001399 0.000594 +In 10.21518 4.36313 10.30781 0.000488 5.9e-5 0.000998 +In 4.36313 10.21518 10.30781 5.9e-5 0.000488 0.000998 +In 7.37816 7.37816 4.51051 -5.2e-5 -5.2e-5 0.001146 +In 7.32987 4.36335 7.31907 0.005229 -0.002929 0.002664 +In 4.36335 7.32987 7.31907 -0.002929 0.005229 0.002664 +In 1.48587 1.48587 10.24143 0.000505 0.000505 -0.000139 +In 1.44095 10.28034 1.50368 4.3e-5 -0.001314 -0.000493 +In 10.28034 1.44095 1.50368 -0.001314 4.3e-5 -0.000493 +In 1.56014 7.28568 4.30652 -0.000698 -0.000239 -0.003671 +In 1.48039 4.37671 7.31993 -0.002993 0.001587 0.001829 +In 7.28568 1.56014 4.30652 -0.000239 -0.000698 -0.003671 +In 4.37671 1.48039 7.31993 0.001587 -0.002993 0.001829 +In 7.28385 4.41589 1.50366 0.002325 -0.000918 -0.001135 +In 4.41589 7.28385 1.50366 -0.000918 0.002325 -0.001135 +In 10.27859 4.29685 4.30704 0.001694 -0.00016 -0.005584 +In 4.29685 10.27859 4.30704 -0.00016 0.001694 -0.005584 +In 4.37115 4.37115 10.24105 -0.000703 -0.000703 0.001241 +In 1.46558 1.46558 4.399 -4.3e-5 -4.3e-5 0.00184 +In 1.47362 4.38312 1.46083 -0.000579 3.4e-5 0.000585 +In 4.38312 1.47362 1.46083 3.4e-5 -0.000579 0.000585 +In 4.39092 4.39092 4.39916 -0.000686 -0.000686 0.000745 +P 8.78233 8.78233 6.61925 -0.000191 -0.000191 -0.001412 +P 0.06266 0.06266 8.7424 -0.001481 -0.001481 -0.00439 +P 0.02663 8.80043 0.05317 0.000325 0.002055 0.000477 +P 8.80043 0.02663 0.05317 0.002055 0.000325 0.000477 +P 0.1657 8.73076 5.78314 0.003959 -0.000406 -0.000265 +P 0.05821 5.7987 8.88778 -0.005374 0.005293 -0.003682 +P 8.73076 0.1657 5.78314 -0.000406 0.003959 -0.000265 +P 8.76372 5.83025 0.05325 -0.00297 -1.7e-5 -0.001035 +P 5.7987 0.05821 8.88778 0.005293 -0.005374 -0.003682 +P 5.83025 8.76372 0.05325 -1.7e-5 -0.00297 -0.001035 +P 8.83305 5.69113 5.7831 -9.8e-5 -0.003155 -0.000443 +P 5.69113 8.83305 5.7831 -0.003155 -9.8e-5 -0.000443 +P 5.79467 5.79467 8.74283 -2.9e-5 -2.9e-5 -0.006243 +P 2.92874 8.78189 8.8089 -0.001636 0.000429 0.004298 +P 8.78189 2.92874 8.8089 0.000429 -0.001636 0.004298 +P 8.782 8.782 2.93339 7.8e-5 7.8e-5 0.000443 +P 2.90567 0.0124 0.01803 0.002136 0.000926 -0.00133 +P 0.0124 2.90567 0.01803 0.000926 0.002136 -0.00133 +P -0.02829 -0.02829 3.01134 -0.001822 -0.001822 -0.000551 +P 2.92789 0.01449 5.85785 -0.0005 -0.001615 0.001962 +P 0.01449 2.92789 5.85785 -0.001615 -0.0005 0.001962 +P 2.95144 5.84411 0.01811 -0.003399 -0.000693 -0.000952 +P 0.01177 5.84499 2.90786 -0.000866 0.000595 -0.002644 +P 5.84411 2.95144 0.01811 -0.000693 -0.003399 -0.000952 +P 5.84499 0.01177 2.90786 0.000595 -0.000866 -0.002644 +P 2.92909 5.84233 5.85761 -0.000812 0.002474 0.002742 +P 5.84233 2.92909 5.85761 0.002474 -0.000812 0.002742 +P 5.88448 5.88448 3.01109 0.003137 0.003137 0.000485 +P 2.9285 2.9285 8.78101 -0.00015 -0.00015 -0.006347 +P 2.92863 8.78225 2.84987 -0.000432 -5.9e-5 0.001048 +P 8.78225 2.92863 2.84987 -5.9e-5 -0.000432 0.001048 +P 2.92837 2.92837 2.93664 -0.000764 -0.000764 0.000369 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92067855 stress="5.28706 -0.59586 0.01417 -0.59586 5.28706 0.01417 0.01417 0.01417 4.39332" pbc="T T T" +In 8.78276 8.78276 9.02665 -0.001448 -0.001448 0.009603 +In 10.41068 10.41068 10.34408 0.003298 0.003298 0.000583 +In 10.53777 7.02604 7.11901 0.004785 -0.002139 0.005089 +In 7.02604 10.53777 7.11901 -0.002139 0.004785 0.005089 +In 7.15428 7.15428 10.34351 -0.000326 -0.000326 0.003505 +In 1.49379 10.23387 7.31908 0.003185 -0.005413 0.003745 +In 1.49408 7.3487 10.30827 -0.000458 0.002185 -0.00038 +In 10.23387 1.49379 7.31908 -0.005413 0.003185 0.003745 +In 10.23797 7.32602 1.47425 -0.001868 0.0042 -0.001031 +In 7.3487 1.49408 10.30827 0.002185 -0.000458 -0.00038 +In 7.32602 10.23797 1.47425 0.0042 -0.001868 -0.001031 +In 10.1855 10.1855 4.5114 0.001235 0.001235 0.000843 +In 10.21528 4.3631 10.30804 0.000458 2.3e-5 0.001121 +In 4.3631 10.21528 10.30804 2.3e-5 0.000458 0.001121 +In 7.37813 7.37813 4.51076 0.000411 0.000411 0.001279 +In 7.3299 4.36338 7.31904 0.006156 -0.003606 0.002984 +In 4.36338 7.3299 7.31904 -0.003606 0.006156 0.002984 +In 1.48593 1.48593 10.24116 0.000797 0.000797 0.0008 +In 1.44099 10.28042 1.50377 -0.000516 -0.00128 -0.001209 +In 10.28042 1.44099 1.50377 -0.00128 -0.000516 -0.001209 +In 1.56024 7.28552 4.30646 -0.001123 0.000178 -0.004392 +In 1.48029 4.37683 7.3199 -0.003388 0.001627 0.002076 +In 7.28552 1.56024 4.30646 0.000178 -0.001123 -0.004392 +In 4.37683 1.48029 7.3199 0.001627 -0.003388 0.002076 +In 7.2837 4.41591 1.50373 0.002739 -0.000609 -0.001906 +In 4.41591 7.2837 1.50373 -0.000609 0.002739 -0.001906 +In 10.2787 4.29678 4.30694 0.001852 5.8e-5 -0.006506 +In 4.29678 10.2787 4.30694 5.8e-5 0.001852 -0.006506 +In 4.37117 4.37117 10.24086 -0.001485 -0.001485 0.00151 +In 1.46545 1.46545 4.39902 0.00108 0.00108 0.002006 +In 1.47364 4.38313 1.46088 -0.000152 -0.000595 0.000648 +In 4.38313 1.47364 1.46088 -0.000595 -0.000152 0.000648 +In 4.39111 4.39111 4.39923 -0.002062 -0.002062 0.000419 +P 8.78231 8.78231 6.61932 -0.00011 -0.00011 -0.003267 +P 0.06276 0.06276 8.74233 -0.00248 -0.00248 -0.004714 +P 0.02651 8.80053 0.05318 0.001168 0.002126 0.000852 +P 8.80053 0.02651 0.05318 0.002126 0.001168 0.000852 +P 0.16583 8.73068 5.78307 0.00388 -5.9e-5 -0.000368 +P 0.05815 5.79879 8.88786 -0.006336 0.005607 -0.005005 +P 8.73068 0.16583 5.78307 -5.9e-5 0.00388 -0.000368 +P 8.76365 5.83038 0.05327 -0.003634 -0.001028 -0.00126 +P 5.79879 0.05815 8.88786 0.005607 -0.006336 -0.005005 +P 5.83038 8.76365 0.05327 -0.001028 -0.003634 -0.00126 +P 8.83319 5.69103 5.78303 -0.001127 -0.00339 -0.000479 +P 5.69103 8.83319 5.78303 -0.00339 -0.001127 -0.000479 +P 5.7946 5.7946 8.74274 0.000152 0.000152 -0.007273 +P 2.92877 8.78188 8.80907 -0.002013 0.000501 0.003994 +P 8.78188 2.92877 8.80907 0.000501 -0.002013 0.003994 +P 8.782 8.782 2.93363 -1.2e-5 -1.2e-5 0.000153 +P 2.90557 0.01265 0.01807 0.002266 -0.000287 -0.001546 +P 0.01265 2.90557 0.01807 -0.000287 0.002266 -0.001546 +P -0.02833 -0.02833 3.01149 -0.002179 -0.002179 -0.001315 +P 2.9279 0.01445 5.85784 -0.000657 -0.001353 0.002171 +P 0.01445 2.9279 5.85784 -0.001353 -0.000657 0.002171 +P 2.9515 5.84392 0.01814 -0.003143 0.000232 -0.001135 +P 0.01174 5.84506 2.90763 -0.001188 0.000447 -0.001582 +P 5.84392 2.9515 0.01814 0.000232 -0.003143 -0.001135 +P 5.84506 0.01174 2.90763 0.000447 -0.001188 -0.001582 +P 2.92908 5.84236 5.85762 -0.00032 0.002297 0.002877 +P 5.84236 2.92908 5.85762 0.002297 -0.00032 0.002877 +P 5.88455 5.88455 3.01122 0.003234 0.003234 0.000282 +P 2.9285 2.9285 8.78082 0.000341 0.000341 -0.006694 +P 2.92863 8.78222 2.84979 -0.00024 -0.000117 0.001475 +P 8.78222 2.92863 2.84979 -0.000117 -0.00024 0.001475 +P 2.92836 2.92836 2.93667 -0.00038 -0.00038 0.001816 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.85259044 stress="5.59539 -0.3899 0.13036 -0.3899 5.59539 0.13036 0.13036 0.13036 5.11554" pbc="T T T" +In 8.78067 8.78067 9.06994 -0.000175 -0.000175 -0.035616 +In 10.4138 10.4138 10.35106 0.070773 0.070773 0.118442 +In 10.54521 7.01543 7.09796 -0.028228 0.044227 0.032351 +In 7.01543 10.54521 7.09796 0.044227 -0.028228 0.032351 +In 7.14687 7.14687 10.35037 -0.043178 -0.043178 0.127581 +In 1.49321 10.23149 7.31611 -0.036854 0.009764 -0.00154 +In 1.49521 7.35695 10.29281 -0.052766 -0.017875 0.022645 +In 10.23149 1.49321 7.31611 0.009764 -0.036854 -0.00154 +In 10.2371 7.32341 1.4687 -0.005812 0.024806 -0.027513 +In 7.35695 1.49521 10.29281 -0.017875 -0.052766 0.022645 +In 7.32341 10.2371 1.4687 0.024806 -0.005812 -0.027513 +In 10.19674 10.19674 4.48609 0.048931 0.048931 -0.021291 +In 10.20658 4.3656 10.29596 0.039159 0.064977 0.022708 +In 4.3656 10.20658 10.29596 0.064977 0.039159 0.022708 +In 7.36384 7.36384 4.48611 -0.034856 -0.034856 -0.027389 +In 7.32641 4.36767 7.31401 -0.000178 0.045093 -0.001662 +In 4.36767 7.32641 7.31401 0.045093 -0.000178 -0.001662 +In 1.4995 1.4995 10.24033 -0.06461 -0.06461 0.058553 +In 1.49741 10.26081 1.51471 -0.169192 0.102503 -0.0882 +In 10.26081 1.49741 1.51471 0.102503 -0.169192 -0.0882 +In 1.56612 7.26655 4.31947 -0.086268 -0.002891 0.072187 +In 1.48812 4.36728 7.31643 -0.063979 0.064736 -0.013522 +In 7.26655 1.56612 4.31947 -0.002891 -0.086268 0.072187 +In 4.36728 1.48812 7.31643 0.064736 -0.063979 -0.013522 +In 7.29748 4.36486 1.51289 -0.095426 0.182623 -0.092692 +In 4.36486 7.29748 1.51289 0.182623 -0.095426 -0.092692 +In 10.29293 4.29756 4.31705 -0.007079 0.082089 0.049566 +In 4.29756 10.29293 4.31705 0.082089 -0.007079 0.049566 +In 4.36668 4.36668 10.25325 0.056284 0.056284 0.057558 +In 1.46096 1.46096 4.39217 0.022896 0.022896 -0.005804 +In 1.46104 4.39468 1.47497 0.02098 -0.029672 -0.037618 +In 4.39468 1.46104 1.47497 -0.029672 0.02098 -0.037618 +In 4.39505 4.39505 4.38667 -0.03064 -0.03064 -0.017802 +P 8.78081 8.78081 6.67382 0.003015 0.003015 -0.204716 +P 0.06772 0.06772 8.74783 0.001682 0.001682 -0.034325 +P 0.04632 8.80723 0.06482 -0.025226 -0.026491 -0.027428 +P 8.80723 0.04632 0.06482 -0.026491 -0.025226 -0.027428 +P 0.16795 8.73219 5.7679 -0.060765 0.042761 0.059883 +P 0.06125 5.79412 8.87947 -0.016116 0.039734 -0.037334 +P 8.73219 0.16795 5.7679 0.042761 -0.060765 0.059883 +P 8.75492 5.80853 0.06502 0.015058 0.056688 -0.03018 +P 5.79412 0.06125 8.87947 0.039734 -0.016116 -0.037334 +P 5.80853 8.75492 0.06502 0.056688 0.015058 -0.03018 +P 8.82907 5.68741 5.76798 -0.062768 0.088826 0.066217 +P 5.68741 8.82907 5.76798 0.088826 -0.062768 0.066217 +P 5.7882 5.7882 8.74912 0.013888 0.013888 -0.035826 +P 2.93834 8.7813 8.79478 -0.064682 -0.008084 0.017552 +P 8.7813 2.93834 8.79478 -0.008084 -0.064682 0.017552 +P 8.78093 8.78093 2.9312 -0.005155 -0.005155 -0.008771 +P 2.92632 0.01048 0.00885 -0.044156 0.017627 0.032996 +P 0.01048 2.92632 0.00885 0.017627 -0.044156 0.032996 +P -0.00598 -0.00598 2.96061 -0.131301 -0.131301 0.152252 +P 2.92864 0.01213 5.85331 -0.083907 0.092352 0.074768 +P 0.01213 2.92864 5.85331 0.092352 -0.083907 0.074768 +P 2.9337 5.84737 0.0158 -0.006598 -0.014941 -0.006598 +P 0.00088 5.85357 2.92728 0.054509 -0.011997 -0.117547 +P 5.84737 2.9337 0.0158 -0.014941 -0.006598 -0.006598 +P 5.85357 0.00088 2.92728 -0.011997 0.054509 -0.117547 +P 2.93993 5.83325 5.85722 -0.017682 -0.017136 0.03836 +P 5.83325 2.93993 5.85722 -0.017136 -0.017682 0.03836 +P 5.86023 5.86023 2.96023 0.153392 0.153392 0.161755 +P 2.93837 2.93837 8.77703 -0.048143 -0.048143 0.042166 +P 2.93647 8.77662 2.9068 -0.058972 0.031492 -0.166487 +P 8.77662 2.93647 2.9068 0.031492 -0.058972 -0.166487 +P 2.92869 2.92869 2.93438 -0.017066 -0.017066 -0.008591 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92076516 stress="5.28118 -0.60732 0.00399 -0.60732 5.28118 0.00399 0.00399 0.00399 4.37786" pbc="T T T" +In 8.78247 8.78247 9.02765 0.001168 0.001168 -0.001874 +In 10.41107 10.41107 10.3436 0.002713 0.002713 0.000261 +In 10.53785 7.02617 7.11895 -0.000784 0.002187 -0.002753 +In 7.02617 10.53785 7.11895 0.002187 -0.000784 -0.002753 +In 7.15383 7.15383 10.34312 -0.00367 -0.00367 0.001595 +In 1.49403 10.23315 7.31947 0.003791 -0.003231 0.001285 +In 1.49388 7.34861 10.3089 -0.002476 0.001567 -0.001712 +In 10.23315 1.49403 7.31947 -0.003231 0.003791 0.001285 +In 10.23716 7.32695 1.47399 -6.8e-5 0.000554 -0.001075 +In 7.34861 1.49388 10.3089 0.001567 -0.002476 -0.001712 +In 7.32695 10.23716 1.47399 0.000554 -6.8e-5 -0.001075 +In 10.18574 10.18574 4.51211 -0.000771 -0.000771 0.002402 +In 10.21562 4.36304 10.30888 -0.000916 0.003057 -0.001893 +In 4.36304 10.21562 10.30888 0.003057 -0.000916 -0.001893 +In 7.37808 7.37808 4.51169 0.001945 0.001945 0.002112 +In 7.33074 4.36305 7.3193 0.004471 -0.003941 0.00157 +In 4.36305 7.33074 7.3193 -0.003941 0.004471 0.00157 +In 1.48622 1.48622 10.24041 2.5e-5 2.5e-5 -0.000729 +In 1.44103 10.28054 1.50391 -0.00011 0.000195 -0.00228 +In 10.28054 1.44103 1.50391 0.000195 -0.00011 -0.00228 +In 1.56042 7.28503 4.30573 -0.001854 -0.000357 -0.000764 +In 1.47957 4.37741 7.32005 -0.002584 0.001457 -0.000572 +In 7.28503 1.56042 4.30573 -0.000357 -0.001854 -0.000764 +In 4.37741 1.47957 7.32005 0.001457 -0.002584 -0.000572 +In 7.28353 4.41589 1.50373 0.001158 -0.000523 -0.002144 +In 4.41589 7.28353 1.50373 -0.000523 0.001158 -0.002144 +In 10.27925 4.29655 4.30586 0.001145 0.001551 -0.000291 +In 4.29655 10.27925 4.30586 0.001551 0.001145 -0.000291 +In 4.37103 4.37103 10.24045 -0.001621 -0.001621 -0.001365 +In 1.46515 1.46515 4.39934 0.002293 0.002293 0.002665 +In 1.47368 4.38308 1.46111 0.00118 -0.002041 0.000649 +In 4.38308 1.47368 1.46111 -0.002041 0.00118 0.000649 +In 4.39143 4.39143 4.39951 -0.003081 -0.003081 0.001448 +P 8.78222 8.78222 6.61916 5.0e-5 5.0e-5 0.005423 +P 0.06277 0.06277 8.74153 -0.00103 -0.00103 -0.001785 +P 0.02629 8.8011 0.05329 0.001994 0.000227 -2.2e-5 +P 8.8011 0.02629 0.05329 0.000227 0.001994 -2.2e-5 +P 0.16668 8.73039 5.78281 9.0e-6 -0.000476 7.1e-5 +P 0.05723 5.79974 8.88753 -0.001179 -0.000664 0.004469 +P 8.73039 0.16668 5.78281 -0.000476 9.0e-6 7.1e-5 +P 8.76297 5.83064 0.05319 0.00074 -0.002635 -0.000406 +P 5.79974 0.05723 8.88753 -0.000664 -0.001179 0.004469 +P 5.83064 8.76297 0.05319 -0.002635 0.00074 -0.000406 +P 8.83349 5.6903 5.78275 0.001963 -0.001342 -0.000309 +P 5.6903 8.83349 5.78275 -0.001342 0.001963 -0.000309 +P 5.79441 5.79441 8.74158 0.000332 0.000332 -0.001339 +P 2.92863 8.78188 8.81009 -0.000356 0.001183 0.004159 +P 8.78188 2.92863 8.81009 0.001183 -0.000356 0.004159 +P 8.782 8.782 2.93443 0.000398 0.000398 0.00188 +P 2.90555 0.01339 0.01802 -0.000261 -0.003411 1.4e-5 +P 0.01339 2.90555 0.01802 -0.003411 -0.000261 1.4e-5 +P -0.02869 -0.02869 3.01181 0.000681 0.000681 -0.003051 +P 2.92785 0.01417 5.85806 0.000483 -0.002179 0.000831 +P 0.01417 2.92785 5.85806 -0.002179 0.000483 0.000831 +P 2.95129 5.84334 0.0181 -0.000194 0.00312 -0.000661 +P 0.01152 5.84534 2.90673 -0.002081 0.001685 -0.001211 +P 5.84334 2.95129 0.0181 0.00312 -0.000194 -0.000661 +P 5.84534 0.01152 2.90673 0.001685 -0.002081 -0.001211 +P 2.92901 5.84273 5.85801 -0.000657 0.001008 0.00036 +P 5.84273 2.92901 5.85801 0.001008 -0.000657 0.00036 +P 5.88517 5.88517 3.01166 -0.001164 -0.001164 -0.002287 +P 2.92854 2.92854 8.77944 0.000911 0.000911 -0.000121 +P 2.92861 8.7821 2.84969 -0.000308 0.00029 -0.001958 +P 8.7821 2.92861 2.84969 0.00029 -0.000308 -0.001958 +P 2.9283 2.9283 2.937 0.000435 0.000435 0.004049 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92076701 stress="5.27924 -0.61086 0.00053 -0.61086 5.27924 0.00053 0.00053 0.00053 4.37267" pbc="T T T" +In 8.78236 8.78236 9.02799 0.001974 0.001974 -0.005659 +In 10.4112 10.4112 10.34343 0.002618 0.002618 -6.3e-5 +In 10.53788 7.02621 7.11893 -0.002697 0.003766 -0.005618 +In 7.02621 10.53788 7.11893 0.003766 -0.002697 -0.005618 +In 7.15368 7.15368 10.34298 -0.005105 -0.005105 0.000607 +In 1.49411 10.23289 7.31961 0.004063 -0.002703 0.000529 +In 1.49382 7.34858 10.30912 -0.003313 0.001255 -0.001781 +In 10.23289 1.49411 7.31961 -0.002703 0.004063 0.000529 +In 10.23687 7.32727 1.4739 0.000217 -0.000356 -0.001242 +In 7.34858 1.49382 10.30912 0.001255 -0.003313 -0.001781 +In 7.32727 10.23687 1.4739 -0.000356 0.000217 -0.001242 +In 10.18582 10.18582 4.51237 -0.001349 -0.001349 0.003321 +In 10.21574 4.36301 10.30918 -0.001189 0.004083 -0.002505 +In 4.36301 10.21574 10.30918 0.004083 -0.001189 -0.002505 +In 7.37807 7.37807 4.51202 0.002448 0.002448 0.002889 +In 7.33103 4.36294 7.31939 0.00427 -0.004211 0.00117 +In 4.36294 7.33103 7.31939 -0.004211 0.00427 0.00117 +In 1.48632 1.48632 10.24014 -9.5e-5 -9.5e-5 -0.001742 +In 1.44105 10.28058 1.50396 8.9e-5 0.000781 -0.00258 +In 10.28058 1.44105 1.50396 0.000781 8.9e-5 -0.00258 +In 1.56049 7.28487 4.30548 -0.002019 -0.000745 0.000204 +In 1.47931 4.37762 7.32011 -0.002668 0.001712 -0.001454 +In 7.28487 1.56049 4.30548 -0.000745 -0.002019 0.000204 +In 4.37762 1.47931 7.32011 0.001712 -0.002668 -0.001454 +In 7.28348 4.41589 1.50374 0.000452 -0.000522 -0.00222 +In 4.41589 7.28348 1.50374 -0.000522 0.000452 -0.00222 +In 10.27945 4.29647 4.30549 0.001085 0.001979 0.001523 +In 4.29647 10.27945 4.30549 0.001979 0.001085 0.001523 +In 4.37099 4.37099 10.24031 -0.001708 -0.001708 -0.002636 +In 1.46504 1.46504 4.39946 0.002477 0.002477 0.003046 +In 1.47369 4.38307 1.46119 0.001678 -0.002573 0.000822 +In 4.38307 1.47369 1.46119 -0.002573 0.001678 0.000822 +In 4.39155 4.39155 4.39961 -0.003152 -0.003152 0.001974 +P 8.78219 8.78219 6.6191 0.000101 0.000101 0.008409 +P 0.06277 0.06277 8.74125 -0.000532 -0.000532 -0.000786 +P 0.02621 8.8013 0.05333 0.002277 -0.000437 -0.000362 +P 8.8013 0.02621 0.05333 -0.000437 0.002277 -0.000362 +P 0.16698 8.73029 5.78272 -0.001344 -0.000616 0.000209 +P 0.0569 5.80008 8.88741 0.00063 -0.002857 0.007754 +P 8.73029 0.16698 5.78272 -0.000616 -0.001344 0.000209 +P 8.76274 5.83073 0.05316 0.002266 -0.003192 -0.000139 +P 5.80008 0.0569 8.88741 -0.002857 0.00063 0.007754 +P 5.83073 8.76274 0.05316 -0.003192 0.002266 -0.000139 +P 8.8336 5.69004 5.78265 0.003027 -0.000621 -0.000269 +P 5.69004 8.8336 5.78265 -0.000621 0.003027 -0.000269 +P 5.79434 5.79434 8.74117 0.000401 0.000401 0.000712 +P 2.92857 8.78189 8.81045 0.00022 0.001423 0.004175 +P 8.78189 2.92857 8.81045 0.001423 0.00022 0.004175 +P 8.782 8.782 2.9347 0.000544 0.000544 0.002437 +P 2.90554 0.01366 0.018 -0.001125 -0.004509 0.000528 +P 0.01366 2.90554 0.018 -0.004509 -0.001125 0.000528 +P -0.02881 -0.02881 3.01192 0.001684 0.001684 -0.003669 +P 2.92783 0.01407 5.85813 0.000891 -0.002469 0.000329 +P 0.01407 2.92783 5.85813 -0.002469 0.000891 0.000329 +P 2.95121 5.84314 0.01809 0.000828 0.004134 -0.000521 +P 0.01144 5.84544 2.90641 -0.002379 0.002102 -0.001101 +P 5.84314 2.95121 0.01809 0.004134 0.000828 -0.000521 +P 5.84544 0.01144 2.90641 0.002102 -0.002379 -0.001101 +P 2.92899 5.84286 5.85815 -0.000789 0.000571 -0.000551 +P 5.84286 2.92899 5.85815 0.000571 -0.000789 -0.000551 +P 5.88539 5.88539 3.01182 -0.002707 -0.002707 -0.0032 +P 2.92856 2.92856 8.77895 0.001106 0.001106 0.002151 +P 2.92861 8.78205 2.84966 -0.000331 0.000438 -0.003192 +P 8.78205 2.92861 2.84966 0.000438 -0.000331 -0.003192 +P 2.92827 2.92827 2.93712 0.000719 0.000719 0.004796 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92082203 stress="5.27702 -0.60663 -0.00259 -0.60663 5.27702 -0.00259 -0.00259 -0.00259 4.37364" pbc="T T T" +In 8.78233 8.78233 9.02821 0.000288 0.000288 0.004757 +In 10.41181 10.41181 10.34302 -0.000921 -0.000921 0.001687 +In 10.53766 7.02673 7.11828 0.001765 -0.002795 -0.001445 +In 7.02673 10.53766 7.11828 -0.002795 0.001765 -0.001445 +In 7.15276 7.15276 10.34273 -3.6e-5 -3.6e-5 8.9e-5 +In 1.49475 10.232 7.31999 0.000692 0.0005 -0.001451 +In 1.4933 7.34865 10.30944 -0.002178 -0.000846 6.5e-5 +In 10.232 1.49475 7.31999 0.0005 0.000692 -0.001451 +In 10.23623 7.328 1.47355 0.000181 -0.001285 -0.001291 +In 7.34865 1.4933 10.30944 -0.000846 -0.002178 6.5e-5 +In 7.328 10.23623 1.47355 -0.001285 0.000181 -0.001291 +In 10.18587 10.18587 4.51332 -0.000106 -0.000106 0.001734 +In 10.2159 4.3634 10.30961 -0.000422 0.002264 -0.000404 +In 4.3634 10.2159 10.30961 0.002264 -0.000422 -0.000404 +In 7.37829 7.37829 4.51311 -7.0e-6 -7.0e-6 0.001797 +In 7.33219 4.36221 7.31974 0.000123 -0.001068 -0.000641 +In 4.36221 7.33219 7.31974 -0.001068 0.000123 -0.000641 +In 1.48655 1.48655 10.23933 -0.001048 -0.001048 0.000133 +In 1.4411 10.28076 1.5038 0.000153 0.001053 -0.000563 +In 10.28076 1.4411 1.5038 0.001053 0.000153 -0.000563 +In 1.56042 7.28438 4.3049 -0.000659 0.000902 0.0002 +In 1.47843 4.37828 7.32008 -0.000329 0.000543 -0.000326 +In 7.28438 1.56042 4.3049 0.000902 -0.000659 0.0002 +In 4.37828 1.47843 7.32008 0.000543 -0.000329 -0.000326 +In 7.28339 4.41582 1.5035 -0.001171 -0.000139 0.000121 +In 4.41582 7.28339 1.5035 -0.000139 -0.001171 0.000121 +In 10.28002 4.29649 4.30476 -0.001279 0.000428 0.001143 +In 4.29649 10.28002 4.30476 0.000428 -0.001279 0.001143 +In 4.37069 4.37069 10.23969 0.000842 0.000842 -4.2e-5 +In 1.46507 1.46507 4.40005 -0.000413 -0.000413 0.00211 +In 1.47391 4.38275 1.46147 0.000866 -0.000764 -0.000808 +In 4.38275 1.47391 1.46147 -0.000764 0.000866 -0.000808 +In 4.39148 4.39148 4.40005 0.000667 0.000667 0.00226 +P 8.78214 8.78214 6.61988 -1.8e-5 -1.8e-5 0.000128 +P 0.06271 0.06271 8.7405 0.001906 0.001906 -0.001972 +P 0.02627 8.80172 0.05338 -0.001025 -0.000765 -0.001273 +P 8.80172 0.02627 0.05338 -0.000765 -0.001025 -0.001273 +P 0.16755 8.72999 5.78253 -0.00073 0.001174 0.000497 +P 0.05621 5.80056 8.88797 0.000973 -0.00085 0.001161 +P 8.72999 0.16755 5.78253 0.001174 -0.00073 0.000497 +P 8.76243 5.8306 0.05308 0.002565 0.000575 0.000105 +P 5.80056 0.05621 8.88797 -0.00085 0.000973 0.001161 +P 5.8306 8.76243 0.05308 0.000575 0.002565 0.000105 +P 8.83418 5.68937 5.78238 0.000898 0.000512 0.000913 +P 5.68937 8.83418 5.78238 0.000512 0.000898 0.000913 +P 5.79422 5.79422 8.74029 -0.001542 -0.001542 -0.000431 +P 2.92848 8.78205 8.81174 0.000712 0.000814 0.00229 +P 8.78205 2.92848 8.81174 0.000814 0.000712 0.00229 +P 8.78206 8.78206 2.93562 0.000751 0.000751 0.000241 +P 2.9054 0.01379 0.01801 -0.000532 -0.002234 -0.00131 +P 0.01379 2.9054 0.01801 -0.002234 -0.000532 -0.00131 +P -0.02893 -0.02893 3.01179 0.0031 0.0031 0.000458 +P 2.92788 0.01357 5.85835 0.001235 -0.001113 -0.000519 +P 0.01357 2.92788 5.85835 -0.001113 0.001235 -0.000519 +P 2.95113 5.84311 0.018 0.001042 0.001608 -0.001576 +P 0.011 5.84591 2.90554 9.6e-5 -0.000123 -0.000852 +P 5.84311 2.95113 0.018 0.001608 0.001042 -0.001576 +P 5.84591 0.011 2.90554 -0.000123 9.6e-5 -0.000852 +P 2.92885 5.84322 5.85841 -0.001064 8.7e-5 -0.001138 +P 5.84322 2.92885 5.85841 8.7e-5 -0.001064 -0.001138 +P 5.88561 5.88561 3.01184 -0.003935 -0.003935 -0.000601 +P 2.92871 2.92871 8.77803 -0.000804 -0.000804 0.00075 +P 2.92856 8.782 2.84924 -0.000258 0.001088 -0.000945 +P 8.782 2.92856 2.84924 0.001088 -0.000258 -0.000945 +P 2.9283 2.9283 2.93791 5.7e-5 5.7e-5 0.002991 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92082226 stress="5.27984 -0.60672 -0.00276 -0.60672 5.27984 -0.00276 -0.00276 -0.00276 4.37716" pbc="T T T" +In 8.78233 8.78233 9.02823 0.000163 0.000163 0.005573 +In 10.41187 10.41187 10.34298 -0.001031 -0.001031 0.001722 +In 10.53764 7.02678 7.11822 0.002108 -0.00322 -0.001308 +In 7.02678 10.53764 7.11822 -0.00322 0.002108 -0.001308 +In 7.15267 7.15267 10.3427 0.000207 0.000207 -3.0e-6 +In 1.49481 10.23191 7.32002 0.000606 0.000476 -0.001486 +In 1.49325 7.34865 10.30948 -0.00234 -0.001023 0.000428 +In 10.23191 1.49481 7.32002 0.000476 0.000606 -0.001486 +In 10.23616 7.32807 1.47352 -6.7e-5 -0.001107 -0.00142 +In 7.34865 1.49325 10.30948 -0.001023 -0.00234 0.000428 +In 7.32807 10.23616 1.47352 -0.001107 -6.7e-5 -0.00142 +In 10.18588 10.18588 4.51341 1.7e-5 1.7e-5 0.001849 +In 10.21591 4.36344 10.30965 -0.000276 0.002257 -3.0e-6 +In 4.36344 10.21591 10.30965 0.002257 -0.000276 -3.0e-6 +In 7.37831 7.37831 4.51321 -0.000166 -0.000166 0.002077 +In 7.3323 4.36214 7.31977 7.9e-5 -0.000996 -0.000697 +In 4.36214 7.3323 7.31977 -0.000996 7.9e-5 -0.000697 +In 1.48657 1.48657 10.23925 -0.001071 -0.001071 2.1e-5 +In 1.4411 10.28078 1.50378 0.000198 0.001153 -0.000454 +In 10.28078 1.4411 1.50378 0.001153 0.000198 -0.000454 +In 1.56042 7.28434 4.30484 -0.00057 0.000883 1.1e-5 +In 1.47834 4.37835 7.32007 -0.000355 0.00061 -0.000226 +In 7.28434 1.56042 4.30484 0.000883 -0.00057 1.1e-5 +In 4.37835 1.47834 7.32007 0.00061 -0.000355 -0.000226 +In 7.28338 4.41582 1.50348 -0.001357 -0.000144 0.00024 +In 4.41582 7.28338 1.50348 -0.000144 -0.001357 0.00024 +In 10.28008 4.2965 4.30469 -0.00131 0.000295 0.000873 +In 4.2965 10.28008 4.30469 0.000295 -0.00131 0.000873 +In 4.37066 4.37066 10.23963 0.000992 0.000992 -2.5e-5 +In 1.46507 1.46507 4.40011 -0.000669 -0.000669 0.002306 +In 1.47393 4.38272 1.46149 0.000899 -0.000753 -0.000806 +In 4.38272 1.47393 1.46149 -0.000753 0.000899 -0.000806 +In 4.39147 4.39147 4.40009 0.000981 0.000981 0.002505 +P 8.78213 8.78213 6.61995 -3.7e-5 -3.7e-5 -0.000737 +P 0.06271 0.06271 8.74043 0.002128 0.002128 -0.001986 +P 0.02628 8.80176 0.05338 -0.001327 -0.000806 -0.001381 +P 8.80176 0.02628 0.05338 -0.000806 -0.001327 -0.001381 +P 0.1676 8.72996 5.78251 -0.000713 0.001336 0.000549 +P 0.05614 5.8006 8.88803 0.001031 -0.000687 0.000567 +P 8.72996 0.1676 5.78251 0.001336 -0.000713 0.000549 +P 8.7624 5.83058 0.05307 0.002583 0.000911 0.00011 +P 5.8006 0.05614 8.88803 -0.000687 0.001031 0.000567 +P 5.83058 8.7624 0.05307 0.000911 0.002583 0.00011 +P 8.83423 5.68931 5.78236 0.000691 0.000653 0.001048 +P 5.68931 8.83423 5.78236 0.000653 0.000691 0.001048 +P 5.79421 5.79421 8.7402 -0.00171 -0.00171 -0.000418 +P 2.92847 8.78206 8.81186 0.000752 0.000756 0.002012 +P 8.78206 2.92847 8.81186 0.000756 0.000752 0.002012 +P 8.78206 8.78206 2.93571 0.000767 0.000767 -3.9e-5 +P 2.90539 0.0138 0.01801 -0.000465 -0.002051 -0.001461 +P 0.0138 2.90539 0.01801 -0.002051 -0.000465 -0.001461 +P -0.02894 -0.02894 3.01178 0.003235 0.003235 0.000829 +P 2.92789 0.01352 5.85837 0.001296 -0.000979 -0.000604 +P 0.01352 2.92789 5.85837 -0.000979 0.001296 -0.000604 +P 2.95112 5.84311 0.01799 0.001055 0.00139 -0.001656 +P 0.01096 5.84595 2.90546 0.000354 -0.000371 -0.000773 +P 5.84311 2.95112 0.01799 0.00139 0.001055 -0.001656 +P 5.84595 0.01096 2.90546 -0.000371 0.000354 -0.000773 +P 2.92884 5.84326 5.85843 -0.001133 3.9e-5 -0.001209 +P 5.84326 2.92884 5.85843 3.9e-5 -0.001133 -0.001209 +P 5.88563 5.88563 3.01184 -0.004068 -0.004068 -0.000377 +P 2.92873 2.92873 8.77794 -0.000991 -0.000991 0.00072 +P 2.92855 8.782 2.84919 -0.000254 0.001154 -0.000766 +P 8.782 2.92855 2.84919 0.001154 -0.000254 -0.000766 +P 2.9283 2.9283 2.93798 -6.0e-6 -6.0e-6 0.002807 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.86494006 stress="5.51461 -1.10393 -0.09124 -1.10393 5.51461 -0.09124 -0.09124 -0.09124 5.22448" pbc="T T T" +In 8.78069 8.78069 9.06241 -0.000421 -0.000421 0.110713 +In 10.41805 10.41805 10.35486 0.008528 0.008528 0.077701 +In 10.54461 7.01584 7.09786 -0.024052 0.04879 0.044082 +In 7.01584 10.54461 7.09786 0.04879 -0.024052 0.044082 +In 7.14245 7.14245 10.35396 0.031232 0.031232 0.094089 +In 1.49258 10.23163 7.31562 -0.034333 0.00984 0.008156 +In 1.49452 7.35634 10.29315 -0.053897 -0.010382 0.022305 +In 10.23163 1.49258 7.31562 0.00984 -0.034333 0.008156 +In 10.23677 7.32351 1.4683 -0.000691 0.030055 -0.027228 +In 7.35634 1.49452 10.29315 -0.010382 -0.053897 0.022305 +In 7.32351 10.23677 1.4683 0.030055 -0.000691 -0.027228 +In 10.19929 10.19929 4.486 0.009018 0.009018 -0.022685 +In 10.20785 4.36835 10.29723 0.025065 0.027141 0.003936 +In 4.36835 10.20785 10.29723 0.027141 0.025065 0.003936 +In 7.36109 7.36109 4.48603 0.013511 0.013511 -0.030491 +In 7.32529 4.3704 7.3129 0.022262 0.002023 0.020127 +In 4.3704 7.32529 7.3129 0.002023 0.022262 0.020127 +In 1.49849 1.49849 10.24077 -0.063031 -0.063031 0.067547 +In 1.49547 10.26132 1.51395 -0.180957 0.124785 -0.099702 +In 10.26132 1.49547 1.51395 0.124785 -0.180957 -0.099702 +In 1.56048 7.2609 4.32689 -0.007877 0.101487 -0.054177 +In 1.48538 4.3705 7.31372 -0.027162 0.017199 0.038491 +In 7.2609 1.56048 4.32689 0.101487 -0.007877 -0.054177 +In 4.3705 1.48538 7.31372 0.017199 -0.027162 0.038491 +In 7.2961 4.3693 1.5116 -0.093613 0.143058 -0.092153 +In 4.3693 7.2961 1.5116 0.143058 -0.093613 -0.092153 +In 10.29805 4.30612 4.32376 -0.093031 -0.056821 -0.060871 +In 4.30612 10.29805 4.32376 -0.056821 -0.093031 -0.060871 +In 4.37134 4.37134 10.25748 -0.019474 -0.019474 -0.007757 +In 1.46318 1.46318 4.39407 -0.014533 -0.014533 -0.044901 +In 1.46093 4.39537 1.47446 0.029765 -0.05306 -0.038306 +In 4.39537 1.46093 1.47446 -0.05306 0.029765 -0.038306 +In 4.39349 4.39349 4.38695 -0.008539 -0.008539 -0.027424 +P 8.78086 8.78086 6.67413 0.002818 0.002818 -0.277268 +P 0.0678 0.0678 8.74787 0.000345 0.000345 -0.04538 +P 0.04626 8.80742 0.06461 -0.031684 -0.038308 -0.031434 +P 8.80742 0.04626 0.06461 -0.038308 -0.031684 -0.031434 +P 0.16753 8.73246 5.76857 -0.070088 0.049965 0.063401 +P 0.06147 5.79437 8.87891 -0.025438 0.046178 -0.036791 +P 8.73246 0.16753 5.76857 0.049965 -0.070088 0.063401 +P 8.75499 5.80891 0.06486 0.018119 0.065638 -0.036027 +P 5.79437 0.06147 8.87891 0.046178 -0.025438 -0.036791 +P 5.80891 8.75499 0.06486 0.065638 0.018119 -0.036027 +P 8.8288 5.6883 5.76868 -0.076276 0.097158 0.07162 +P 5.6883 8.8288 5.76868 0.097158 -0.076276 0.07162 +P 5.78877 5.78877 8.74953 0.006334 0.006334 -0.055406 +P 2.93486 8.78119 8.79519 -0.012759 -0.008004 0.014173 +P 8.78119 2.93486 8.79519 -0.008004 -0.012759 0.014173 +P 8.78102 8.78102 2.92862 -0.008332 -0.008332 0.040817 +P 2.92564 0.01077 0.00947 -0.042896 0.017129 0.029651 +P 0.01077 2.92564 0.00947 0.017129 -0.042896 0.029651 +P -0.01081 -0.01081 2.96271 -0.069525 -0.069525 0.148478 +P 2.92657 0.0151 5.85507 -0.06499 0.05755 0.060478 +P 0.0151 2.92657 5.85507 0.05755 -0.06499 0.060478 +P 2.93273 5.84624 0.01473 0.011271 0.003827 0.013052 +P 0.00222 5.85244 2.92548 0.042975 0.008355 -0.114252 +P 5.84624 2.93273 0.01473 0.003827 0.011271 0.013052 +P 5.85244 0.00222 2.92548 0.008355 0.042975 -0.114252 +P 2.93732 5.83379 5.85721 0.032859 -0.034073 0.050729 +P 5.83379 2.93732 5.85721 -0.034073 0.032859 0.050729 +P 5.86521 5.86521 2.96222 0.094374 0.094374 0.163927 +P 2.93391 2.93391 8.77836 0.026461 0.026461 0.0223 +P 2.93324 8.77711 2.89245 -0.010294 0.018645 0.060465 +P 8.77711 2.93324 2.89245 0.018645 -0.010294 0.060465 +P 2.92807 2.92807 2.93546 -0.009217 -0.009217 -0.033709 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.88990412 stress="5.4699 -0.74681 -0.07035 -0.74681 5.4699 -0.07035 -0.07035 -0.07035 4.79129" pbc="T T T" +In 8.78067 8.78067 9.06581 0.008311 0.008311 -0.036678 +In 10.41976 10.41976 10.35997 0.001187 0.001187 0.005272 +In 10.5432 7.01846 7.10008 -0.04653 0.061133 0.044987 +In 7.01846 10.5432 7.10008 0.061133 -0.04653 0.044987 +In 7.14272 7.14272 10.35984 0.015486 0.015486 0.005188 +In 1.49064 10.23217 7.31589 -0.016678 0.003859 0.015168 +In 1.49156 7.35563 10.29439 -0.022423 -0.010889 0.006083 +In 10.23217 1.49064 7.31589 0.003859 -0.016678 0.015168 +In 10.23664 7.32508 1.46679 -0.005762 0.024451 -0.003912 +In 7.35563 1.49156 10.29439 -0.010889 -0.022423 0.006083 +In 7.32508 10.23664 1.46679 0.024451 -0.005762 -0.003912 +In 10.20051 10.20051 4.48482 -0.023846 -0.023846 0.003924 +In 10.20952 4.37056 10.29781 0.015273 -0.002232 -0.007627 +In 4.37056 10.20952 10.29781 -0.002232 0.015273 -0.007627 +In 7.36096 7.36096 4.48444 0.037418 0.037418 0.000575 +In 7.32609 4.37132 7.3136 0.014823 -0.01314 0.024617 +In 4.37132 7.32609 7.3136 -0.01314 0.014823 0.024617 +In 1.49497 1.49497 10.24435 -0.029695 -0.029695 0.011354 +In 1.48565 10.26784 1.50863 -0.112884 0.054617 -0.030074 +In 10.26784 1.48565 1.50863 0.054617 -0.112884 -0.030074 +In 1.55839 7.26439 4.32635 0.005955 0.080619 -0.03293 +In 1.48317 4.37235 7.31488 0.004533 -0.007666 0.045892 +In 7.26439 1.55839 4.32635 0.080619 0.005955 -0.03293 +In 4.37235 1.48317 7.31488 -0.007666 0.004533 0.045892 +In 7.2909 4.37794 1.5065 -0.029942 0.075699 -0.021291 +In 4.37794 7.2909 1.5065 0.075699 -0.029942 -0.021291 +In 10.29484 4.30579 4.32266 -0.064575 -0.041092 -0.023256 +In 4.30579 10.29484 4.32266 -0.041092 -0.064575 -0.023256 +In 4.37175 4.37175 10.25835 -0.018822 -0.018822 -0.039222 +In 1.4631 1.4631 4.39234 -0.012303 -0.012303 -0.03075 +In 1.46242 4.39287 1.47236 0.030791 -0.041301 -0.030614 +In 4.39287 1.46242 1.47236 -0.041301 0.030791 -0.030614 +In 4.39259 4.39259 4.38564 -0.001135 -0.001135 -0.009513 +P 8.78101 8.78101 6.66006 0.003355 0.003355 -0.085691 +P 0.06784 0.06784 8.74556 -0.011983 -0.011983 0.000985 +P 0.04462 8.80552 0.06294 -0.031734 -0.024856 -0.019507 +P 8.80552 0.04462 0.06294 -0.024856 -0.031734 -0.019507 +P 0.16383 8.73509 5.77201 -0.040013 0.023323 0.032459 +P 0.06024 5.7968 8.87687 -0.023523 0.032378 -0.009586 +P 8.73509 0.16383 5.77201 0.023323 -0.040013 0.032459 +P 8.75594 5.81238 0.06297 0.030689 0.044081 -0.019325 +P 5.7968 0.06024 8.87687 0.032378 -0.023523 -0.009586 +P 5.81238 8.75594 0.06297 0.044081 0.030689 -0.019325 +P 8.82482 5.69353 5.77254 -0.017428 0.04712 0.030154 +P 5.69353 8.82482 5.77254 0.04712 -0.017428 0.030154 +P 5.78926 5.78926 8.74683 0.014658 0.014658 0.00524 +P 2.93317 8.78075 8.79604 -0.002254 0.00315 0.023269 +P 8.78075 2.93317 8.79604 0.00315 -0.002254 0.023269 +P 8.78062 8.78062 2.92993 0.002021 0.002021 0.018367 +P 2.92324 0.01173 0.01117 -0.024551 0.00246 0.010092 +P 0.01173 2.92324 0.01117 0.00246 -0.024551 0.010092 +P -0.01581 -0.01581 2.97093 -0.02901 -0.02901 0.09261 +P 2.92264 0.01893 5.85869 -0.01506 0.005281 0.01306 +P 0.01893 2.92264 5.85869 0.005281 -0.01506 0.01306 +P 2.93301 5.84609 0.01508 0.012886 0.001482 0.004616 +P 0.00481 5.85253 2.91911 0.015948 -0.002042 -0.062857 +P 5.84609 2.93301 0.01508 0.001482 0.012886 0.004616 +P 5.85253 0.00481 2.91911 -0.002042 0.015948 -0.062857 +P 2.93821 5.83221 5.8598 0.00848 -0.00257 0.013151 +P 5.83221 2.93821 5.8598 -0.00257 0.00848 0.013151 +P 5.87152 5.87152 2.97119 0.037125 0.037125 0.101425 +P 2.93393 2.93393 8.7799 0.00817 0.00817 0.0337 +P 2.93174 8.7782 2.89124 -0.00433 0.008955 -0.026628 +P 8.7782 2.93174 2.89124 0.008955 -0.00433 -0.026628 +P 2.92741 2.92741 2.93406 -0.005445 -0.005445 -0.028664 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.89652659 stress="5.4532 -0.45578 -0.05479 -0.45578 5.4532 -0.05479 -0.05479 -0.05479 4.46828" pbc="T T T" +In 8.78065 8.78065 9.06864 0.01554 0.01554 -0.149999 +In 10.42118 10.42118 10.36421 -0.004829 -0.004829 -0.054724 +In 10.54203 7.02063 7.10193 -0.065678 0.07188 0.045715 +In 7.02063 10.54203 7.10193 0.07188 -0.065678 0.045715 +In 7.14295 7.14295 10.36474 0.002649 0.002649 -0.068676 +In 1.48902 10.23262 7.31612 -0.00187 -0.001136 0.02098 +In 1.4891 7.35503 10.29543 0.003819 -0.011398 -0.007439 +In 10.23262 1.48902 7.31612 -0.001136 -0.00187 0.02098 +In 10.23653 7.32638 1.46553 -0.009981 0.019737 0.015563 +In 7.35503 1.4891 10.29543 -0.011398 0.003819 -0.007439 +In 7.32638 10.23653 1.46553 0.019737 -0.009981 0.015563 +In 10.20153 10.20153 4.48383 -0.052348 -0.052348 0.026861 +In 10.2109 4.3724 10.29829 0.007085 -0.026545 -0.017193 +In 4.3724 10.2109 10.29829 -0.026545 0.007085 -0.017193 +In 7.36085 7.36085 4.48313 0.05868 0.05868 0.027201 +In 7.32675 4.37209 7.31417 0.008718 -0.025966 0.028421 +In 4.37209 7.32675 7.31417 -0.025966 0.008718 0.028421 +In 1.49204 1.49204 10.24732 -0.0023 -0.0023 -0.035403 +In 1.47748 10.27327 1.50421 -0.057806 -0.002002 0.0264 +In 10.27327 1.47748 1.50421 -0.002002 -0.057806 0.0264 +In 1.55665 7.2673 4.32589 0.017174 0.063859 -0.016028 +In 1.48133 4.37388 7.31584 0.030756 -0.028288 0.05191 +In 7.2673 1.55665 4.32589 0.063859 0.017174 -0.016028 +In 4.37388 1.48133 7.31584 -0.028288 0.030756 0.05191 +In 7.28658 4.38512 1.50227 0.020444 0.022027 0.035887 +In 4.38512 7.28658 1.50227 0.022027 0.020444 0.035887 +In 10.29216 4.3055 4.32174 -0.041654 -0.028283 0.006829 +In 4.3055 10.29216 4.32174 -0.028283 -0.041654 0.006829 +In 4.37208 4.37208 10.25908 -0.018424 -0.018424 -0.065448 +In 1.46303 1.46303 4.39091 -0.010694 -0.010694 -0.019336 +In 1.46365 4.39079 1.4706 0.031721 -0.0316 -0.024218 +In 4.39079 1.46365 1.4706 -0.0316 0.031721 -0.024218 +In 4.39184 4.39184 4.38454 0.005254 0.005254 0.005382 +P 8.78115 8.78115 6.64836 0.003756 0.003756 0.065191 +P 0.06787 0.06787 8.74364 -0.022048 -0.022048 0.03979 +P 0.04325 8.80394 0.06155 -0.031615 -0.013547 -0.009338 +P 8.80394 0.04325 0.06155 -0.013547 -0.031615 -0.009338 +P 0.16075 8.73728 5.77487 -0.015202 0.001316 0.006896 +P 0.05921 5.79883 8.87517 -0.021861 0.020853 0.013131 +P 8.73728 0.16075 5.77487 0.001316 -0.015202 0.006896 +P 8.75673 5.81527 0.0614 0.041454 0.025779 -0.005137 +P 5.79883 0.05921 8.87517 0.020853 -0.021861 0.013131 +P 5.81527 8.75673 0.0614 0.025779 0.041454 -0.005137 +P 8.82151 5.69788 5.77576 0.030838 0.006129 -0.003517 +P 5.69788 8.82151 5.77576 0.006129 0.030838 -0.003517 +P 5.78967 5.78967 8.74458 0.021279 0.021279 0.055479 +P 2.93176 8.78038 8.79674 0.006452 0.012323 0.030687 +P 8.78038 2.93176 8.79674 0.012323 0.006452 0.030687 +P 8.78029 8.78029 2.93102 0.010732 0.010732 -0.00046 +P 2.92125 0.01253 0.01259 -0.009277 -0.009812 -0.005954 +P 0.01253 2.92125 0.01259 -0.009812 -0.009277 -0.005954 +P -0.01997 -0.01997 2.97776 0.006247 0.006247 0.044547 +P 2.91936 0.02211 5.8617 0.02544 -0.037266 -0.025237 +P 0.02211 2.91936 5.8617 -0.037266 0.02544 -0.025237 +P 2.93325 5.84597 0.01537 0.014319 -0.000374 -0.002286 +P 0.00697 5.85261 2.91381 -0.006281 -0.009989 -0.020614 +P 5.84597 2.93325 0.01537 -0.000374 0.014319 -0.002286 +P 5.85261 0.00697 2.91381 -0.009989 -0.006281 -0.020614 +P 2.93896 5.8309 5.86196 -0.011292 0.023141 -0.017546 +P 5.8309 2.93896 5.86196 0.023141 -0.011292 -0.017546 +P 5.87677 5.87677 2.97865 -0.012431 -0.012431 0.047255 +P 2.93394 2.93394 8.78117 -0.00673 -0.00673 0.042995 +P 2.9305 8.77912 2.89023 0.000227 0.001224 -0.096054 +P 8.77912 2.9305 2.89023 0.001224 0.000227 -0.096054 +P 2.92687 2.92687 2.9329 -0.002329 -0.002329 -0.024373 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.90501878 stress="5.45323 -0.55025 0.0099 -0.55025 5.45323 0.0099 0.0099 0.0099 4.55833" pbc="T T T" +In 8.78157 8.78157 9.06073 0.009007 0.009007 -0.045209 +In 10.42141 10.42141 10.3625 -0.027761 -0.027761 -0.03934 +In 10.53769 7.02571 7.10533 -0.023155 0.025067 0.043307 +In 7.02571 10.53769 7.10533 0.025067 -0.023155 0.043307 +In 7.14319 7.14319 10.36243 0.03011 0.03011 -0.046201 +In 1.48832 10.23272 7.31745 0.003245 0.001514 0.011654 +In 1.48843 7.35414 10.29536 0.009559 -0.011088 0.004664 +In 10.23272 1.48832 7.31745 0.001514 0.003245 0.011654 +In 10.2359 7.32803 1.466 0.000973 0.003597 0.018445 +In 7.35414 1.48843 10.29536 -0.011088 0.009559 0.004664 +In 7.32803 10.2359 1.466 0.003597 0.000973 0.018445 +In 10.19878 10.19878 4.48507 -0.038501 -0.038501 0.035788 +In 10.21182 4.37149 10.29744 0.008543 -0.01629 0.001174 +In 4.37149 10.21182 10.29744 -0.01629 0.008543 0.001174 +In 7.3643 7.3643 4.48427 0.041107 0.041107 0.036862 +In 7.32752 4.37082 7.31608 0.002484 -0.011626 0.01369 +In 4.37082 7.32752 7.31608 -0.011626 0.002484 0.01369 +In 1.49083 1.49083 10.2463 -0.003622 -0.003622 -0.013764 +In 1.47106 10.27513 1.50417 -0.035661 -0.009534 0.015955 +In 10.27513 1.47106 1.50417 -0.009534 -0.035661 0.015955 +In 1.55704 7.27216 4.32477 0.003775 0.034267 -0.021231 +In 1.48249 4.37275 7.31928 0.013971 -0.011302 0.020854 +In 7.27216 1.55704 4.32477 0.034267 0.003775 -0.021231 +In 4.37275 1.48249 7.31928 -0.011302 0.013971 0.020854 +In 7.28622 4.38905 1.50286 0.016949 0.023558 0.018815 +In 4.38905 7.28622 1.50286 0.023558 0.016949 0.018815 +In 10.2887 4.30372 4.32182 -0.022945 -0.006017 -0.011729 +In 4.30372 10.2887 4.32182 -0.006017 -0.022945 -0.011729 +In 4.37111 4.37111 10.25544 -0.000449 -0.000449 -0.024192 +In 1.46237 1.46237 4.38923 0.002983 0.002983 0.007798 +In 1.46599 4.38814 1.46852 0.011356 -0.007907 -0.02047 +In 4.38814 1.46599 1.46852 -0.007907 0.011356 -0.02047 +In 4.39188 4.39188 4.38447 -0.002771 -0.002771 0.017416 +P 8.78142 8.78142 6.64798 0.003035 0.003035 -0.012091 +P 0.06657 0.06657 8.74531 -0.010272 -0.010272 0.018022 +P 0.04087 8.80255 0.06049 -0.024806 0.002715 -0.012629 +P 8.80255 0.04087 0.06049 0.002715 -0.024806 -0.012629 +P 0.15872 8.73816 5.77632 0.00035 -0.003168 0.003929 +P 0.05754 5.80081 8.87533 -0.017223 0.011791 0.003299 +P 8.73816 0.15872 5.77632 -0.003168 0.00035 0.003929 +P 8.75949 5.81786 0.06053 0.017064 0.014094 -0.00935 +P 5.80081 0.05754 8.87533 0.011791 -0.017223 0.003299 +P 5.81786 8.75949 0.06053 0.014094 0.017064 -0.00935 +P 8.82214 5.69983 5.77672 0.02501 -0.010688 0.001567 +P 5.69983 8.82214 5.77672 -0.010688 0.02501 0.001567 +P 5.79109 5.79109 8.74706 0.006707 0.006707 0.021323 +P 2.93163 8.78098 8.79883 -0.003824 0.009037 0.019205 +P 8.78098 2.93163 8.79883 0.009037 -0.003824 0.019205 +P 8.7808 8.7808 2.93139 0.009899 0.009899 -0.010487 +P 2.91997 0.01223 0.01275 -0.019272 -0.011506 -0.008105 +P 0.01223 2.91997 0.01275 -0.011506 -0.019272 -0.008105 +P -0.02111 -0.02111 2.9829 -0.003095 -0.003095 0.025872 +P 2.91968 0.02105 5.86129 0.021467 -0.023618 -0.013958 +P 0.02105 2.91968 5.86129 -0.023618 0.021467 -0.013958 +P 2.93419 5.84591 0.01534 0.025669 0.000227 -0.007965 +P 0.00738 5.85204 2.91065 -0.00294 -0.015179 0.009731 +P 5.84591 2.93419 0.01534 0.000227 0.025669 -0.007965 +P 5.85204 0.00738 2.91065 -0.015179 -0.00294 0.009731 +P 2.93856 5.83179 5.8617 -0.019833 0.022041 -0.012448 +P 5.83179 2.93856 5.8617 0.022041 -0.019833 -0.012448 +P 5.87794 5.87794 2.98418 -0.006986 -0.006986 0.021274 +P 2.93355 2.93355 8.7842 -0.016992 -0.016992 0.022155 +P 2.93006 8.77952 2.88414 -0.003676 0.009775 -0.076691 +P 8.77952 2.93006 2.88414 0.009775 -0.003676 -0.076691 +P 2.92653 2.92653 2.93102 0.000758 0.000758 0.001345 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.90834731 stress="5.46285 -0.65338 0.08255 -0.65338 5.46285 0.08255 0.08255 0.08255 4.66842" pbc="T T T" +In 8.78261 8.78261 9.05186 0.001945 0.001945 0.075876 +In 10.42166 10.42166 10.36058 -0.053729 -0.053729 -0.021846 +In 10.53282 7.0314 7.10914 0.025479 -0.028531 0.04068 +In 7.0314 10.53282 7.10914 -0.028531 0.025479 0.04068 +In 7.14346 7.14346 10.35984 0.061045 0.061045 -0.020504 +In 1.48753 10.23283 7.31894 0.009001 0.004451 0.001203 +In 1.48768 7.35313 10.29528 0.016024 -0.010725 0.018238 +In 10.23283 1.48753 7.31894 0.004451 0.009001 0.001203 +In 10.23518 7.32988 1.46653 0.013224 -0.014429 0.021832 +In 7.35313 1.48768 10.29528 -0.010725 0.016024 0.018238 +In 7.32988 10.23518 1.46653 -0.014429 0.013224 0.021832 +In 10.1957 10.1957 4.48646 -0.022866 -0.022866 0.045788 +In 10.21286 4.37047 10.29649 0.01028 -0.004719 0.021758 +In 4.37047 10.21286 10.29649 -0.004719 0.01028 0.021758 +In 7.36818 7.36818 4.48555 0.021279 0.021279 0.047683 +In 7.32837 4.3694 7.31822 -0.004507 0.004343 -0.002678 +In 4.3694 7.32837 7.31822 0.004343 -0.004507 -0.002678 +In 1.48948 1.48948 10.24515 -0.005087 -0.005087 0.010524 +In 1.46385 10.27722 1.50412 -0.011031 -0.017909 0.004252 +In 10.27722 1.46385 1.50412 -0.017909 -0.011031 0.004252 +In 1.55748 7.27762 4.32352 -0.010999 0.00152 -0.02702 +In 1.4838 4.37149 7.32314 -0.004836 0.007792 -0.013805 +In 7.27762 1.55748 4.32352 0.00152 -0.010999 -0.02702 +In 4.37149 1.4838 7.32314 0.007792 -0.004836 -0.013805 +In 7.28582 4.39346 1.50353 0.013041 0.025314 2.1e-5 +In 4.39346 7.28582 1.50353 0.025314 0.013041 2.1e-5 +In 10.28482 4.30171 4.3219 -0.002416 0.018471 -0.03231 +In 4.30171 10.28482 4.3219 0.018471 -0.002416 -0.03231 +In 4.37001 4.37001 10.25136 0.020162 0.020162 0.022289 +In 1.46163 1.46163 4.38736 0.018527 0.018527 0.038131 +In 1.46862 4.38518 1.46618 -0.011501 0.018696 -0.016604 +In 4.38518 1.46862 1.46618 0.018696 -0.011501 -0.016604 +In 4.39193 4.39193 4.38438 -0.011778 -0.011778 0.030836 +P 8.78172 8.78172 6.64755 0.002162 0.002162 -0.102016 +P 0.06511 0.06511 8.74719 0.00314 0.00314 -0.006743 +P 0.0382 8.801 0.0593 -0.017075 0.021083 -0.016367 +P 8.801 0.0382 0.0593 0.021083 -0.017075 -0.016367 +P 0.15644 8.73914 5.77796 0.017877 -0.008242 0.00058 +P 0.05566 5.80303 8.87551 -0.012048 0.001598 -0.007735 +P 8.73914 0.15644 5.77796 -0.008242 0.017877 0.00058 +P 8.76258 5.82076 0.05954 -0.010308 0.000943 -0.014216 +P 5.80303 0.05566 8.87551 0.001598 -0.012048 -0.007735 +P 5.82076 8.76258 0.05954 0.000943 -0.010308 -0.014216 +P 8.82285 5.70202 5.7778 0.0186 -0.029497 0.007176 +P 5.70202 8.82285 5.7778 -0.029497 0.0186 0.007176 +P 5.79268 5.79268 8.74985 -0.010053 -0.010053 -0.017294 +P 2.93149 8.78165 8.80117 -0.015425 0.005267 0.006293 +P 8.78165 2.93149 8.80117 0.005267 -0.015425 0.006293 +P 8.78139 8.78139 2.93181 0.008947 0.008947 -0.022037 +P 2.91854 0.0119 0.01293 -0.030446 -0.013376 -0.010515 +P 0.0119 2.91854 0.01293 -0.013376 -0.030446 -0.010515 +P -0.02239 -0.02239 2.98868 -0.013742 -0.013742 0.004962 +P 2.92004 0.01986 5.86083 0.016921 -0.008448 -0.001355 +P 0.01986 2.92004 5.86083 -0.008448 0.016921 -0.001355 +P 2.93524 5.84583 0.01531 0.038261 0.000833 -0.014429 +P 0.00784 5.8514 2.9071 0.000715 -0.020679 0.043249 +P 5.84583 2.93524 0.01531 0.000833 0.038261 -0.014429 +P 5.8514 0.00784 2.9071 -0.020679 0.000715 0.043249 +P 2.93811 5.8328 5.8614 -0.029226 0.020825 -0.006667 +P 5.8328 2.93811 5.8614 0.020825 -0.029226 -0.006667 +P 5.87926 5.87926 2.99039 -0.000806 -0.000806 -0.007886 +P 2.9331 2.9331 8.7876 -0.028854 -0.028854 -0.001335 +P 2.92956 8.77998 2.8773 -0.008068 0.019418 -0.055024 +P 8.77998 2.92956 2.8773 0.019418 -0.008068 -0.055024 +P 2.92615 2.92615 2.92892 0.004175 0.004175 0.030455 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91309652 stress="5.48868 -0.76814 0.03252 -0.76814 5.48868 0.03252 0.03252 0.03252 4.51212" pbc="T T T" +In 8.78334 8.78334 9.05235 -0.001468 -0.001468 -0.02984 +In 10.41789 10.41789 10.35789 -0.012431 -0.012431 -0.017489 +In 10.53191 7.03256 7.11428 0.014142 -0.015293 0.005673 +In 7.03256 10.53191 7.11428 -0.015293 0.014142 0.005673 +In 7.14806 7.14806 10.35687 0.017809 0.017809 -0.010398 +In 1.48774 10.23321 7.31988 0.009514 0.008595 -0.00526 +In 1.48842 7.35178 10.29657 0.007817 -0.004198 0.018292 +In 10.23321 1.48774 7.31988 0.008595 0.009514 -0.00526 +In 10.23574 7.32988 1.46842 0.021513 -0.024092 0.010524 +In 7.35178 1.48842 10.29657 -0.004198 0.007817 0.018292 +In 7.32988 10.23574 1.46842 -0.024092 0.021513 0.010524 +In 10.19227 10.19227 4.4906 -0.00454 -0.00454 0.033178 +In 10.21421 4.36955 10.29754 0.003116 -0.002222 0.017916 +In 4.36955 10.21421 10.29754 -0.002222 0.003116 0.017916 +In 7.37194 7.37194 4.48975 0.004184 0.004184 0.032298 +In 7.32853 4.3689 7.31924 -0.003449 -0.002207 -0.005445 +In 4.3689 7.32853 7.31924 -0.002207 -0.003449 -0.005445 +In 1.48834 1.48834 10.24527 -0.012268 -0.012268 0.014132 +In 1.45894 10.2771 1.50441 -0.01511 1.7e-5 -0.012001 +In 10.2771 1.45894 1.50441 1.7e-5 -0.01511 -0.012001 +In 1.55692 7.28084 4.32083 -0.003698 -0.001323 -0.028684 +In 1.48419 4.37134 7.32434 -0.013556 0.012494 -0.023061 +In 7.28084 1.55692 4.32083 -0.001323 -0.003698 -0.028684 +In 4.37134 1.48419 7.32434 0.012494 -0.013556 -0.023061 +In 7.28655 4.39782 1.50391 0.001463 0.020887 -0.012353 +In 4.39782 7.28655 1.50391 0.020887 0.001463 -0.012353 +In 10.28244 4.30192 4.31959 0.001781 0.000723 -0.028589 +In 4.30192 10.28244 4.31959 0.000723 0.001781 -0.028589 +In 4.37086 4.37086 10.25067 0.008521 0.008521 0.007222 +In 1.46256 1.46256 4.38907 0.008776 0.008776 0.035137 +In 1.46928 4.38486 1.46364 -0.01226 0.014155 -0.009988 +In 4.38486 1.46928 1.46364 0.014155 -0.01226 -0.009988 +In 4.39109 4.39109 4.38658 -0.005377 -0.005377 0.031481 +P 8.78206 8.78206 6.63986 0.000908 0.000908 -0.023178 +P 0.06451 0.06451 8.74777 -0.00459 -0.00459 -0.006582 +P 0.03544 8.80166 0.05742 -0.006928 0.002238 -0.008686 +P 8.80166 0.03544 0.05742 0.002238 -0.006928 -0.008686 +P 0.15645 8.7391 5.77893 0.02048 -0.017077 0.007979 +P 0.05371 5.80441 8.87505 0.014075 -0.018297 0.019924 +P 8.7391 0.15645 5.77893 -0.017077 0.02048 0.007979 +P 8.76359 5.82248 0.05794 -0.00823 0.003379 -0.00848 +P 5.80441 0.05371 8.87505 -0.018297 0.014075 0.019924 +P 5.82248 8.76359 0.05794 0.003379 -0.00823 -0.00848 +P 8.82461 5.70111 5.77894 0.012455 -0.024024 0.013066 +P 5.70111 8.82461 5.77894 -0.024024 0.012455 0.013066 +P 5.79285 5.79285 8.75018 0.003176 0.003176 -0.016323 +P 2.93028 8.78242 8.80296 -0.005962 -0.002153 -0.000374 +P 8.78242 2.93028 8.80296 -0.002153 -0.005962 -0.000374 +P 8.78237 8.78237 2.93044 -0.000207 -0.000207 -0.011203 +P 2.9155 0.01074 0.01226 -0.020215 -0.004783 0.006014 +P 0.01074 2.9155 0.01226 -0.004783 -0.020215 0.006014 +P -0.02413 -0.02413 2.99232 -0.008734 -0.008734 0.011833 +P 2.92148 0.01857 5.86047 0.014713 -0.007307 0.000238 +P 0.01857 2.92148 5.86047 -0.007307 0.014713 0.000238 +P 2.93863 5.84585 0.01423 0.024732 0.006167 0.003456 +P 0.00816 5.84953 2.90824 0.006004 -0.0076 0.023548 +P 5.84585 2.93863 0.01423 0.006167 0.024732 0.003456 +P 5.84953 0.00816 2.90824 -0.0076 0.006004 0.023548 +P 2.93572 5.8349 5.86075 -0.019017 0.016926 -0.002973 +P 5.8349 2.93572 5.86075 0.016926 -0.019017 -0.002973 +P 5.87995 5.87995 2.99335 0.006294 0.006294 0.004564 +P 2.93075 2.93075 8.78944 -0.005477 -0.005477 -0.009192 +P 2.92869 8.78165 2.8694 -0.000393 0.00344 -0.0105 +P 8.78165 2.92869 2.8694 0.00344 -0.000393 -0.0105 +P 2.92624 2.92624 2.92994 0.003988 0.003988 0.013887 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91401877 stress="5.50918 -0.84494 -0.00147 -0.84494 5.50918 -0.00147 -0.00147 -0.00147 4.41044" pbc="T T T" +In 8.78384 8.78384 9.05268 -0.003891 -0.003891 -0.101598 +In 10.41529 10.41529 10.35604 0.016525 0.016525 -0.014098 +In 10.53128 7.03336 7.11782 0.006068 -0.005946 -0.018941 +In 7.03336 10.53128 7.11782 -0.005946 0.006068 -0.018941 +In 7.15123 7.15123 10.35482 -0.012307 -0.012307 -0.003015 +In 1.48788 10.23348 7.32053 0.009882 0.011453 -0.009696 +In 1.48893 7.35085 10.29746 0.002153 0.000323 0.018296 +In 10.23348 1.48788 7.32053 0.011453 0.009882 -0.009696 +In 10.23613 7.32989 1.46972 0.027218 -0.030768 0.002689 +In 7.35085 1.48893 10.29746 0.000323 0.002153 0.018296 +In 7.32989 10.23613 1.46972 -0.030768 0.027218 0.002689 +In 10.18992 10.18992 4.49344 0.008385 0.008385 0.024089 +In 10.21513 4.36891 10.29826 -0.001846 -0.000437 0.015277 +In 4.36891 10.21513 10.29826 -0.000437 -0.001846 0.015277 +In 7.37453 7.37453 4.49265 -0.007868 -0.007868 0.021374 +In 7.32864 4.36856 7.31994 -0.00275 -0.006684 -0.007387 +In 4.36856 7.32864 7.31994 -0.006684 -0.00275 -0.007387 +In 1.48755 1.48755 10.24535 -0.017231 -0.017231 0.016642 +In 1.45556 10.27701 1.5046 -0.017965 0.012412 -0.023131 +In 10.27701 1.45556 1.5046 0.012412 -0.017965 -0.023131 +In 1.55654 7.28305 4.31898 0.001287 -0.003419 -0.029788 +In 1.48446 4.37123 7.32516 -0.019573 0.015745 -0.02945 +In 7.28305 1.55654 4.31898 -0.003419 0.001287 -0.029788 +In 4.37123 1.48446 7.32516 0.015745 -0.019573 -0.02945 +In 7.28704 4.40082 1.50417 -0.006457 0.017732 -0.020763 +In 4.40082 7.28704 1.50417 0.017732 -0.006457 -0.020763 +In 10.2808 4.30206 4.318 0.004679 -0.011489 -0.026059 +In 4.30206 10.2808 4.318 -0.011489 0.004679 -0.026059 +In 4.37144 4.37144 10.25019 0.000499 0.000499 -0.003094 +In 1.4632 1.4632 4.39025 0.002115 0.002115 0.03316 +In 1.46973 4.38463 1.46189 -0.012798 0.011045 -0.005377 +In 4.38463 1.46973 1.46189 0.011045 -0.012798 -0.005377 +In 4.39052 4.39052 4.38809 -0.001012 -0.001012 0.031974 +P 8.78228 8.78228 6.63457 1.6e-5 1.6e-5 0.030325 +P 0.06409 0.06409 8.74816 -0.009931 -0.009931 -0.006513 +P 0.03353 8.80211 0.05614 0.000124 -0.010768 -0.003323 +P 8.80211 0.03353 0.05614 -0.010768 0.000124 -0.003323 +P 0.15645 8.73907 5.77959 0.022317 -0.023148 0.01308 +P 0.05236 5.80536 8.87474 0.032262 -0.032222 0.039228 +P 8.73907 0.15645 5.77959 -0.023148 0.022317 0.01308 +P 8.76428 5.82367 0.05684 -0.006804 0.005037 -0.004535 +P 5.80536 0.05236 8.87474 -0.032222 0.032262 0.039228 +P 5.82367 8.76428 0.05684 0.005037 -0.006804 -0.004535 +P 8.82582 5.70049 5.77973 0.00822 -0.020236 0.01717 +P 5.70049 8.82582 5.77973 -0.020236 0.00822 0.01717 +P 5.79297 5.79297 8.7504 0.012297 0.012297 -0.015776 +P 2.92945 8.78295 8.80419 0.000524 -0.007253 -0.004947 +P 8.78295 2.92945 8.80419 -0.007253 0.000524 -0.004947 +P 8.78305 8.78305 2.92949 -0.006479 -0.006479 -0.003741 +P 2.91341 0.00994 0.0118 -0.013158 0.001117 0.017371 +P 0.00994 2.91341 0.0118 0.001117 -0.013158 0.017371 +P -0.02532 -0.02532 2.99483 -0.005281 -0.005281 0.016492 +P 2.92247 0.01768 5.86023 0.013163 -0.006507 0.001358 +P 0.01768 2.92247 5.86023 -0.006507 0.013163 0.001358 +P 2.94097 5.84586 0.01349 0.01535 0.009861 0.015766 +P 0.00838 5.84824 2.90902 0.009699 0.001445 0.010037 +P 5.84586 2.94097 0.01349 0.009861 0.01535 0.015766 +P 5.84824 0.00838 2.90902 0.001445 0.009699 0.010037 +P 2.93407 5.83634 5.8603 -0.011985 0.014217 -0.000397 +P 5.83634 2.93407 5.8603 0.014217 -0.011985 -0.000397 +P 5.88042 5.88042 2.99539 0.011082 0.011082 0.012992 +P 2.92912 2.92912 8.7907 0.010652 0.010652 -0.014721 +P 2.92809 8.78281 2.86396 0.005088 -0.007641 0.02002 +P 8.78281 2.92809 2.86396 -0.007641 0.005088 0.02002 +P 2.9263 2.9263 2.93064 0.003866 0.003866 0.00251 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.36911815 stress="2.71845 4.91531 1.44317 4.91531 2.71845 1.44317 1.44317 1.44317 3.45899" pbc="T T T" +In 9.81638 9.81638 7.96695 0.026367 0.026367 -0.00744 +In 7.74489 7.74489 7.96695 -0.019979 -0.019979 -0.021091 +In 0.14203 0.14203 8.91088 -6.0e-6 -6.0e-6 0.001502 +In 0.03513 8.77232 0.03981 0.017674 0.022631 0.048073 +In 8.77232 0.03513 0.03981 0.022631 0.017674 0.048073 +In 0.09088 8.78695 5.76521 -0.010515 0.011404 0.063507 +In 0.00962 5.84414 8.80566 0.005889 0.011433 -0.017945 +In 8.78695 0.09088 5.76521 0.011404 -0.010515 0.063507 +In 8.78896 5.81863 0.03981 -0.010133 0.008933 0.029037 +In 5.84414 0.00962 8.80566 0.011433 0.005889 -0.017945 +In 5.81863 8.78896 0.03981 0.008933 -0.010133 0.029037 +In 8.77433 5.76287 5.76521 -0.01179 0.046256 0.07669 +In 5.76287 8.77433 5.76521 0.046256 -0.01179 0.07669 +In 5.71173 5.71173 8.91088 0.107668 0.107668 -0.059442 +In 2.93294 8.78967 8.77354 -0.071318 -0.062223 -0.083659 +In 8.78967 2.93294 8.77354 -0.062223 -0.071318 -0.083659 +In 8.78064 8.78064 2.9229 0.004826 0.004826 -0.171896 +In 2.96268 11.70431 0.03786 -0.153192 -0.1037 -0.09518 +In 11.70431 2.96268 0.03786 -0.1037 -0.153192 -0.09518 +In 0.00472 0.00472 2.92997 0.044763 0.044763 -0.190872 +In 2.93582 0.00675 5.85691 -0.142212 0.030805 0.036373 +In 0.00675 2.93582 5.85691 0.030805 -0.142212 0.036373 +In 2.92803 5.85343 0.00342 -0.26841 0.21786 0.244117 +In 0.00475 5.84901 2.93532 0.041682 0.004678 -0.233365 +In 5.85343 2.92803 0.00342 0.21786 -0.26841 0.244117 +In 5.84901 0.00475 2.93532 0.004678 0.041682 -0.233365 +In 2.93826 5.84643 5.85593 -0.102143 0.01009 0.030403 +In 5.84643 2.93826 5.85593 0.01009 -0.102143 0.030403 +In 5.84904 5.84904 2.92997 -0.023055 -0.023055 -0.187735 +In 2.97865 2.97865 8.771 -0.587024 -0.587024 -0.584627 +In 2.94366 8.78178 2.94322 -0.203824 -0.026788 -0.472906 +In 8.78178 2.94366 2.94322 -0.026788 -0.203824 -0.472906 +In 2.93334 2.93334 2.9331 -0.079834 -0.079834 -0.052046 +P 10.35468 10.35468 10.38575 0.009688 0.009688 -0.037267 +P 10.33097 7.23031 7.19512 -0.036453 0.026342 0.00337 +P 7.23031 10.33097 7.19512 0.026342 -0.036453 0.00337 +P 7.2066 7.2066 10.38575 -0.02908 -0.02908 -0.02781 +P 1.46302 10.27866 7.34324 -0.008064 -0.009651 -0.018494 +P 1.47253 7.3244 10.24722 0.018326 -0.026622 -0.003695 +P 10.27866 1.46302 7.34324 -0.009651 -0.008064 -0.018494 +P 10.25179 7.30949 1.47305 -0.001607 -0.009344 0.0089 +P 7.3244 1.47253 10.24722 -0.026622 0.018326 -0.003695 +P 7.30949 10.25179 1.47305 -0.009344 -0.001607 0.0089 +P 10.25094 10.25094 4.35707 -0.036993 -0.036993 0.133184 +P 10.23688 4.38123 10.24722 0.052527 0.078586 0.059127 +P 4.38123 10.23688 10.24722 0.078586 0.052527 0.059127 +P 7.31034 7.31034 4.35707 0.02798 0.02798 0.13063 +P 7.28261 4.39074 7.34324 0.035533 0.040869 0.037004 +P 4.39074 7.28261 7.34324 0.040869 0.035533 0.037004 +P 1.58018 1.58018 10.33088 -0.093691 -0.093691 -0.042322 +P 1.48953 10.24726 1.49153 -0.02008 -0.00908 -0.0432 +P 10.24726 1.48953 1.49153 -0.00908 -0.02008 -0.0432 +P 1.52267 7.29419 4.3299 -0.126013 -0.097282 0.291836 +P 1.46368 4.39008 7.31659 0.055185 0.08237 0.024729 +P 7.29419 1.52267 4.3299 -0.097282 -0.126013 0.291836 +P 4.39008 1.46368 7.31659 0.08237 0.055185 0.024729 +P 7.31402 4.36423 1.49153 -0.080609 0.114356 -0.126105 +P 4.36423 7.31402 1.49153 0.114356 -0.080609 -0.126105 +P 10.26708 4.33109 4.3299 0.145763 0.262394 0.332695 +P 4.33109 10.26708 4.3299 0.262394 0.145763 0.332695 +P 4.27357 4.27357 10.33088 0.553796 0.553796 0.21918 +P 1.46276 1.46276 4.39035 0.065683 0.065683 0.063956 +P 1.46404 4.38972 1.46489 0.089899 0.191031 0.211699 +P 4.38972 1.46404 1.46489 0.191031 0.089899 0.211699 +P 4.391 4.391 4.39035 -0.002577 -0.002577 0.028071 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.5146967 stress="2.55928 2.79274 0.01257 2.79274 2.55928 0.01257 0.01257 0.01257 3.20374" pbc="T T T" +In 9.81784 9.81784 7.97018 0.00432 0.00432 -0.007085 +In 7.75104 7.75104 7.96939 -0.00383 -0.00383 -0.006444 +In 0.12914 0.12914 8.90281 -0.002741 -0.002741 0.002199 +In 0.02796 8.77402 0.03318 0.006844 -0.012675 0.000859 +In 8.77402 0.02796 0.03318 -0.012675 0.006844 0.000859 +In 0.07993 8.79369 5.7823 -0.002723 0.005148 -0.001387 +In 0.00648 5.84954 8.80574 0.008164 -0.001631 -0.000144 +In 8.79369 0.07993 5.7823 0.005148 -0.002723 -0.001387 +In 8.79252 5.82896 0.03213 0.004133 -0.001238 0.003595 +In 5.84954 0.00648 8.80574 -0.001631 0.008164 -0.000144 +In 5.82896 8.79252 0.03213 -0.001238 0.004133 0.003595 +In 8.77098 5.77705 5.78177 -0.00684 -0.00302 -0.000205 +In 5.77705 8.77098 5.78177 -0.00302 -0.00684 -0.000205 +In 5.73232 5.73232 8.89879 -0.000568 -0.000568 0.00727 +In 2.92783 8.78482 8.76661 0.001237 -0.005842 0.001298 +In 8.78482 2.92783 8.76661 -0.005842 0.001237 0.001298 +In 8.78161 8.78161 2.90406 0.00117 0.00117 -0.002678 +In 2.95844 11.69896 0.02631 0.007922 0.008764 0.00705 +In 11.69896 2.95844 0.02631 0.008764 0.007922 0.00705 +In 0.00777 0.00777 2.91368 0.000659 0.000659 0.000722 +In 2.92493 0.00693 5.86246 0.006553 0.001508 -0.000202 +In 0.00693 2.92493 5.86246 0.001508 0.006553 -0.000202 +In 2.898 5.86934 0.02493 -0.001395 -0.008715 0.004823 +In 0.00024 5.85727 2.9287 7.8e-5 0.002981 0.011515 +In 5.86934 2.898 0.02493 -0.008715 -0.001395 0.004823 +In 5.85727 0.00024 2.9287 0.002981 7.8e-5 0.011515 +In 2.93081 5.85124 5.86145 -0.001194 0.004913 0.002635 +In 5.85124 2.93081 5.86145 0.004913 -0.001194 0.002635 +In 5.84805 5.84805 2.91389 0.001615 0.001615 -0.006989 +In 2.93198 2.93198 8.74723 -0.001048 -0.001048 -0.001039 +In 2.92904 8.7841 2.9013 0.001157 -0.002018 -0.002585 +In 8.7841 2.92904 2.9013 -0.002018 0.001157 -0.002585 +In 2.92879 2.92879 2.94098 0.000831 0.000831 0.00365 +P 10.34983 10.34983 10.3815 -0.00468 -0.00468 -0.003259 +P 10.32315 7.24054 7.21064 0.009568 -0.005282 -0.003706 +P 7.24054 10.32315 7.21064 -0.005282 0.009568 -0.003706 +P 7.21919 7.21919 10.37966 -5.6e-5 -5.6e-5 0.003998 +P 1.46013 10.27845 7.34675 0.002424 -0.002047 -0.002355 +P 1.46678 7.32886 10.24552 0.002434 -0.005344 0.002164 +P 10.27845 1.46013 7.34675 -0.002047 0.002424 -0.002355 +P 10.25321 7.31217 1.46653 0.002226 -0.006151 0.002024 +P 7.32886 1.46678 10.24552 -0.005344 0.002434 0.002164 +P 7.31217 10.25321 1.46653 -0.006151 0.002226 0.002024 +P 10.24901 10.24901 4.36284 0.003453 0.003453 -0.009693 +P 10.23834 4.38871 10.24724 0.001773 -0.001526 -9.7e-5 +P 4.38871 10.23834 10.24724 -0.001526 0.001773 -9.7e-5 +P 7.31445 7.31445 4.36282 -0.002009 -0.002009 -0.010174 +P 7.28913 4.39449 7.34648 -0.003482 0.00133 -0.003106 +P 4.39449 7.28913 7.34648 0.00133 -0.003482 -0.003106 +P 1.55607 1.55607 10.32855 -0.00086 -0.00086 0.004832 +P 1.47831 10.2521 1.47076 0.002237 0.004397 -0.004163 +P 10.2521 1.47831 1.47076 0.004397 0.002237 -0.004163 +P 1.50799 7.30071 4.35547 -0.000131 0.006645 -0.00047 +P 1.4587 4.39917 7.31801 0.001258 -0.003175 -0.003372 +P 7.30071 1.50799 4.35547 0.006645 -0.000131 -0.00047 +P 4.39917 1.4587 7.31801 -0.003175 0.001258 -0.003372 +P 7.3143 4.37892 1.47114 -0.004919 0.001959 -0.006104 +P 4.37892 7.3143 1.47114 0.001959 -0.004919 -0.006104 +P 10.26615 4.34955 4.35687 -0.008423 -0.000312 -0.003275 +P 4.34955 10.26615 4.35687 -0.000312 -0.008423 -0.003275 +P 4.30677 4.30677 10.3296 0.000332 0.000332 0.001417 +P 1.46394 1.46394 4.39566 -0.003852 -0.003852 0.001147 +P 1.46208 4.39728 1.48907 -0.003 -0.000997 0.005544 +P 4.39728 1.46208 1.48907 -0.000997 -0.003 0.005544 +P 4.39292 4.39292 4.39689 0.003694 0.003694 0.001456 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51480474 stress="2.56159 2.78212 0.01596 2.78212 2.56159 0.01596 0.01596 0.01596 3.18488" pbc="T T T" +In 9.81786 9.81786 7.96961 0.007024 0.007024 -0.001075 +In 7.75138 7.75138 7.96864 -0.008309 -0.008309 0.00274 +In 0.12905 0.12905 8.90235 -0.007679 -0.007679 0.00474 +In 0.02825 8.77377 0.03311 0.004287 -0.013964 0.000225 +In 8.77377 0.02825 0.03311 -0.013964 0.004287 0.000225 +In 0.07964 8.79404 5.78252 -0.00374 0.006053 -0.002277 +In 0.00687 5.84934 8.80555 0.006947 -0.000215 0.00304 +In 8.79404 0.07964 5.78252 0.006053 -0.00374 -0.002277 +In 8.79257 5.82896 0.03208 0.008487 -0.000223 0.002958 +In 5.84934 0.00687 8.80555 -0.000215 0.006947 0.00304 +In 5.82896 8.79257 0.03208 -0.000223 0.008487 0.002958 +In 8.77075 5.77762 5.782 -0.006631 -0.006272 -0.002228 +In 5.77762 8.77075 5.782 -0.006272 -0.006631 -0.002228 +In 5.7321 5.7321 8.89923 0.00714 0.00714 0.004611 +In 2.92774 8.78459 8.76654 0.002057 -0.005463 0.002863 +In 8.78459 2.92774 8.76654 -0.005463 0.002057 0.002863 +In 8.78155 8.78155 2.90353 0.002899 0.002899 -0.000862 +In 2.95864 11.69906 0.02631 0.009923 0.010053 0.007763 +In 11.69906 2.95864 0.02631 0.010053 0.009923 0.007763 +In 0.00779 0.00779 2.91282 0.000591 0.000591 0.00603 +In 2.92545 0.00673 5.86271 0.004715 0.000801 -0.004518 +In 0.00673 2.92545 5.86271 0.000801 0.004715 -0.004518 +In 2.89792 5.86897 0.02514 -0.001774 -0.012275 0.003293 +In 1.0e-5 5.8576 2.92974 -0.001129 0.003246 0.010914 +In 5.86897 2.89792 0.02514 -0.012275 -0.001774 0.003293 +In 5.8576 1.0e-5 2.92974 0.003246 -0.001129 0.010914 +In 2.9301 5.85157 5.86163 0.002348 0.005457 0.000974 +In 5.85157 2.9301 5.86163 0.005457 0.002348 0.000974 +In 5.84826 5.84826 2.91303 0.000318 0.000318 -0.003473 +In 2.93194 2.93194 8.74765 -0.004609 -0.004609 -0.00158 +In 2.92902 8.78416 2.90058 -0.000172 -0.001637 -0.002886 +In 8.78416 2.92902 2.90058 -0.001637 -0.000172 -0.002886 +In 2.92877 2.92877 2.94147 0.001118 0.001118 0.004164 +P 10.34897 10.34897 10.38192 -0.000929 -0.000929 -0.012266 +P 10.323 7.24053 7.21096 0.013648 -0.005772 -0.00516 +P 7.24053 10.323 7.21096 -0.005772 0.013648 -0.00516 +P 7.2198 7.2198 10.37997 -0.002761 -0.002761 -0.006197 +P 1.46048 10.27839 7.34652 0.000629 -0.002137 0.000432 +P 1.46721 7.32842 10.24593 -0.000398 -0.003624 -0.002402 +P 10.27839 1.46048 7.34652 -0.002137 0.000629 0.000432 +P 10.25349 7.31216 1.46693 0.001335 -0.008117 -0.00139 +P 7.32842 1.46721 10.24593 -0.003624 -0.000398 -0.002402 +P 7.31216 10.25349 1.46693 -0.008117 0.001335 -0.00139 +P 10.24904 10.24904 4.3624 0.00357 0.00357 -0.010104 +P 10.23853 4.3886 10.24704 0.000409 -0.000497 0.000156 +P 4.3886 10.23853 10.24704 -0.000497 0.000409 0.000156 +P 7.31471 7.31471 4.36254 -0.004326 -0.004326 -0.011912 +P 7.28917 4.39462 7.34656 -0.005393 0.000915 -0.002914 +P 4.39462 7.28917 7.34656 0.000915 -0.005393 -0.002914 +P 1.55559 1.55559 10.3287 0.00276 0.00276 0.003713 +P 1.47808 10.25233 1.47015 0.00579 0.002543 -0.002039 +P 10.25233 1.47808 1.47015 0.002543 0.00579 -0.002039 +P 1.50771 7.30161 4.35551 0.002437 0.003635 0.000574 +P 1.45869 4.3989 7.31818 0.002836 -0.001874 -0.004166 +P 7.30161 1.50771 4.35551 0.003635 0.002437 0.000574 +P 4.3989 1.45869 7.31818 -0.001874 0.002836 -0.004166 +P 7.31424 4.37859 1.47022 -0.004498 0.004932 -0.000679 +P 4.37859 7.31424 1.47022 0.004932 -0.004498 -0.000679 +P 10.26544 4.34955 4.3568 -0.006633 0.000227 -0.000961 +P 4.34955 10.26544 4.3568 0.000227 -0.006633 -0.000961 +P 4.30672 4.30672 10.32907 -0.001387 -0.001387 0.010403 +P 1.46351 1.46351 4.39612 -0.001823 -0.001823 -0.000855 +P 1.46162 4.39799 1.48969 -0.000436 -0.007516 0.005223 +P 4.39799 1.46162 1.48969 -0.007516 -0.000436 0.005223 +P 4.39328 4.39328 4.39745 0.003083 0.003083 -0.001659 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51513453 stress="2.54531 2.84715 0.0304 2.84715 2.54531 0.0304 0.0304 0.0304 3.19505" pbc="T T T" +In 9.8185 9.8185 7.96906 -0.003293 -0.003293 -0.004306 +In 7.75091 7.75091 7.9683 0.000304 0.000304 -0.000853 +In 0.1283 0.1283 8.90241 0.0003 0.0003 0.007354 +In 0.02885 8.77233 0.03308 -0.001175 -0.001577 -0.00174 +In 8.77233 0.02885 0.03308 -0.001577 -0.001175 -0.00174 +In 0.07908 8.79484 5.78249 -0.001635 0.004257 -0.00307 +In 0.0078 5.84916 8.80567 0.001973 -0.002771 0.001444 +In 8.79484 0.07908 5.78249 0.004257 -0.001635 -0.00307 +In 8.79336 5.82895 0.0323 0.00256 -0.000901 -0.002707 +In 5.84916 0.0078 8.80567 -0.002771 0.001973 0.001444 +In 5.82895 8.79336 0.0323 -0.000901 0.00256 -0.002707 +In 8.76999 5.77751 5.78198 -0.004016 -0.000444 -0.001662 +In 5.77751 8.76999 5.78198 -0.000444 -0.004016 -0.001662 +In 5.73256 5.73256 8.89999 0.000948 0.000948 0.004376 +In 2.92784 8.78393 8.76674 0.002422 -0.002215 0.000969 +In 8.78393 2.92784 8.76674 -0.002215 0.002422 0.000969 +In 8.78176 8.78176 2.90304 0.001802 0.001802 -0.00292 +In 2.95968 11.70003 0.027 0.00449 0.003951 0.000925 +In 11.70003 2.95968 0.027 0.003951 0.00449 0.000925 +In 0.00785 0.00785 2.91268 0.002505 0.002505 -0.000114 +In 2.92628 0.00664 5.8625 -0.000508 -0.002344 -0.005271 +In 0.00664 2.92628 5.8625 -0.002344 -0.000508 -0.005271 +In 2.89769 5.8676 0.0256 -0.002564 -0.006081 0.00335 +In -0.00026 5.85814 2.93151 0.001144 -0.000939 0.00552 +In 5.8676 2.89769 0.0256 -0.006081 -0.002564 0.00335 +In 5.85814 -0.00026 2.93151 -0.000939 0.001144 0.00552 +In 2.92975 5.85231 5.86186 0.003642 0.000413 -0.003247 +In 5.85231 2.92975 5.86186 0.000413 0.003642 -0.003247 +In 5.84846 5.84846 2.91204 -0.002928 -0.002928 -0.000278 +In 2.9315 2.9315 8.74784 -0.002881 -0.002881 -7.3e-5 +In 2.92898 8.78406 2.89975 0.000528 -0.002722 -0.005431 +In 8.78406 2.92898 2.89975 -0.002722 0.000528 -0.005431 +In 2.92886 2.92886 2.94223 0.000733 0.000733 0.006314 +P 10.34821 10.34821 10.38117 -0.001873 -0.001873 0.003475 +P 10.32409 7.24001 7.21075 0.005513 -0.00404 -0.00631 +P 7.24001 10.32409 7.21075 -0.00404 0.005513 -0.00631 +P 7.22005 7.22005 10.37966 -0.000295 -0.000295 0.002865 +P 1.46081 10.27815 7.34637 0.002114 4.0e-5 0.002233 +P 1.46752 7.32776 10.24605 0.004151 -0.005374 -0.001271 +P 10.27815 1.46081 7.34637 4.0e-5 0.002114 0.002233 +P 10.25383 7.31143 1.46712 0.001154 -0.002714 0.000656 +P 7.32776 1.46752 10.24605 -0.005374 0.004151 -0.001271 +P 7.31143 10.25383 1.46712 -0.002714 0.001154 0.000656 +P 10.24937 10.24937 4.36116 0.000307 0.000307 -0.005384 +P 10.23871 4.38848 10.24689 0.002193 -0.000381 0.000276 +P 4.38848 10.23871 10.24689 -0.000381 0.002193 0.000276 +P 7.31453 7.31453 4.36126 -0.001581 -0.001581 -0.005686 +P 7.28873 4.39481 7.34637 -0.003743 0.000473 0.002791 +P 4.39481 7.28873 7.34637 0.000473 -0.003743 0.002791 +P 1.55544 1.55544 10.32915 -0.000289 -0.000289 0.000219 +P 1.47841 10.25274 1.46949 0.002316 -0.000278 -0.001922 +P 10.25274 1.47841 1.46949 -0.000278 0.002316 -0.001922 +P 1.5077 7.30264 4.3556 0.003 0.002045 0.002757 +P 1.45892 4.39852 7.31794 0.003776 0.001697 -0.003015 +P 7.30264 1.5077 4.3556 0.002045 0.003 0.002757 +P 4.39852 1.45892 7.31794 0.001697 0.003776 -0.003015 +P 7.31379 4.37876 1.46943 -0.001144 0.001369 0.000106 +P 4.37876 7.31379 1.46943 0.001369 -0.001144 0.000106 +P 10.26428 4.34957 4.35667 -0.002444 -0.000656 0.000834 +P 4.34957 10.26428 4.35667 -0.000656 -0.002444 0.000834 +P 4.30656 4.30656 10.32957 -0.001893 -0.001893 0.000592 +P 1.46302 1.46302 4.39641 0.002228 0.002228 -0.000417 +P 1.46123 4.39788 1.49064 0.001497 -0.00168 0.012124 +P 4.39788 1.46123 1.49064 -0.00168 0.001497 0.012124 +P 4.39384 4.39384 4.39775 0.001534 0.001534 -0.001842 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51520252 stress="2.53382 2.89175 0.04047 2.89175 2.53382 0.04047 0.04047 0.04047 3.2013" pbc="T T T" +In 9.81893 9.81893 7.96869 -0.010021 -0.010021 -0.007002 +In 7.75058 7.75058 7.96806 0.00603 0.00603 -0.003706 +In 0.12778 0.12778 8.90245 0.005378 0.005378 0.009002 +In 0.02927 8.77134 0.03305 -0.004618 0.00628 -0.003096 +In 8.77134 0.02927 0.03305 0.00628 -0.004618 -0.003096 +In 0.07869 8.7954 5.78247 -0.000503 0.003521 -0.003646 +In 0.00844 5.84903 8.80576 -0.000883 -0.004693 0.00033 +In 8.7954 0.07869 5.78247 0.003521 -0.000503 -0.003646 +In 8.79391 5.82893 0.03245 -0.0012 -0.001365 -0.006567 +In 5.84903 0.00844 8.80576 -0.004693 -0.000883 0.00033 +In 5.82893 8.79391 0.03245 -0.001365 -0.0012 -0.006567 +In 8.76946 5.77744 5.78196 -0.002725 0.003597 -0.001275 +In 5.77744 8.76946 5.78196 0.003597 -0.002725 -0.001275 +In 5.73288 5.73288 8.90051 -0.003184 -0.003184 0.004673 +In 2.92792 8.78348 8.76688 0.002727 -0.000388 -0.000268 +In 8.78348 2.92792 8.76688 -0.000388 0.002727 -0.000268 +In 8.7819 8.7819 2.9027 0.001158 0.001158 -0.00482 +In 2.9604 11.7007 0.02747 0.001176 0.000116 -0.00353 +In 11.7007 2.9604 0.02747 0.000116 0.001176 -0.00353 +In 0.0079 0.0079 2.91258 0.003848 0.003848 -0.004658 +In 2.92685 0.00658 5.86236 -0.003729 -0.004607 -0.005815 +In 0.00658 2.92685 5.86236 -0.004607 -0.003729 -0.005815 +In 2.89754 5.86665 0.02591 -0.003256 -0.002477 0.003634 +In -0.00046 5.85852 2.93274 0.002501 -0.003514 0.00269 +In 5.86665 2.89754 0.02591 -0.002477 -0.003256 0.003634 +In 5.85852 -0.00046 2.93274 -0.003514 0.002501 0.00269 +In 2.92951 5.85282 5.86202 0.004272 -0.002739 -0.006045 +In 5.85282 2.92951 5.86202 -0.002739 0.004272 -0.006045 +In 5.84859 5.84859 2.91136 -0.005022 -0.005022 0.001257 +In 2.9312 2.9312 8.74797 -0.001934 -0.001934 0.001139 +In 2.92896 8.784 2.89918 0.000994 -0.003499 -0.007637 +In 8.784 2.92896 2.89918 -0.003499 0.000994 -0.007637 +In 2.92892 2.92892 2.94276 0.000494 0.000494 0.008252 +P 10.34769 10.34769 10.38065 -0.002532 -0.002532 0.014243 +P 10.32484 7.23965 7.21061 -5.8e-5 -0.002843 -0.007125 +P 7.23965 10.32484 7.21061 -0.002843 -5.8e-5 -0.007125 +P 7.22021 7.22021 10.37945 0.001413 0.001413 0.00906 +P 1.46104 10.27799 7.34627 0.003115 0.001533 0.003452 +P 1.46773 7.3273 10.24613 0.007281 -0.006598 -0.000519 +P 10.27799 1.46104 7.34627 0.001533 0.003115 0.003452 +P 10.25407 7.31093 1.46725 0.00104 0.001 0.002024 +P 7.3273 1.46773 10.24613 -0.006598 0.007281 -0.000519 +P 7.31093 10.25407 1.46725 0.001 0.00104 0.002024 +P 10.24961 10.24961 4.3603 -0.001946 -0.001946 -0.002153 +P 10.23883 4.38839 10.24678 0.003428 -0.000291 0.00033 +P 4.38839 10.23883 10.24678 -0.000291 0.003428 0.00033 +P 7.31441 7.31441 4.36038 0.0003 0.0003 -0.001424 +P 7.28842 4.39494 7.34624 -0.00262 0.000178 0.006689 +P 4.39494 7.28842 7.34624 0.000178 -0.00262 0.006689 +P 1.55535 1.55535 10.32946 -0.002395 -0.002395 -0.002195 +P 1.47863 10.25302 1.46904 -6.5e-5 -0.002225 -0.001866 +P 10.25302 1.47863 1.46904 -0.002225 -6.5e-5 -0.001866 +P 1.5077 7.30335 4.35565 0.003401 0.000981 0.004227 +P 1.45909 4.39826 7.31778 0.004437 0.004132 -0.002251 +P 7.30335 1.5077 4.35565 0.000981 0.003401 0.004227 +P 4.39826 1.45909 7.31778 0.004132 0.004437 -0.002251 +P 7.31348 4.37888 1.46888 0.001162 -0.001096 0.000616 +P 4.37888 7.31348 1.46888 -0.001096 0.001162 0.000616 +P 10.26349 4.34959 4.35657 0.000414 -0.001279 0.00205 +P 4.34959 10.26349 4.35657 -0.001279 0.000414 0.00205 +P 4.30645 4.30645 10.32992 -0.002258 -0.002258 -0.006192 +P 1.46268 1.46268 4.3966 0.004998 0.004998 -0.000115 +P 1.46096 4.39781 1.49129 0.002833 0.002338 0.016905 +P 4.39781 1.46096 1.49129 0.002338 0.002833 0.016905 +P 4.39423 4.39423 4.39795 0.000484 0.000484 -0.001976 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51543428 stress="2.53883 2.84978 0.0224 2.84978 2.53883 0.0224 0.0224 0.0224 3.17461" pbc="T T T" +In 9.81848 9.81848 7.96754 -0.005522 -0.005522 0.003931 +In 7.75078 7.75078 7.96741 0.004067 0.004067 0.002657 +In 0.12768 0.12768 8.90339 -0.002741 -0.002741 0.00183 +In 0.02932 8.77075 0.03271 -0.001523 0.004675 -0.002499 +In 8.77075 0.02932 0.03271 0.004675 -0.001523 -0.002499 +In 0.07817 8.79642 5.78208 0.003656 0.002128 -0.000646 +In 0.00912 5.84842 8.80589 -0.002181 -0.002047 -0.004193 +In 8.79642 0.07817 5.78208 0.002128 0.003656 -0.000646 +In 8.79445 5.82878 0.03199 -0.002285 -0.000802 -0.002705 +In 5.84842 0.00912 8.80589 -0.002047 -0.002181 -0.004193 +In 5.82878 8.79445 0.03199 -0.000802 -0.002285 -0.002705 +In 8.76856 5.7777 5.78182 -0.001633 0.002554 4.9e-5 +In 5.7777 8.76856 5.78182 0.002554 -0.001633 4.9e-5 +In 5.73295 5.73295 8.9016 -0.001427 -0.001427 0.003126 +In 2.92827 8.78289 8.76702 0.001412 0.001988 -0.000938 +In 8.78289 2.92827 8.76702 0.001988 0.001412 -0.000938 +In 8.78219 8.78219 2.90182 -0.001849 -0.001849 -0.004601 +In 2.96138 11.70151 0.0277 -0.001886 -0.00078 -0.000121 +In 11.70151 2.96138 0.0277 -0.00078 -0.001886 -0.000121 +In 0.00833 0.00833 2.91201 0.003883 0.003883 -0.00634 +In 2.92717 0.00606 5.86162 -0.003432 -0.00159 0.001095 +In 0.00606 2.92717 5.86162 -0.00159 -0.003432 0.001095 +In 2.89703 5.86526 0.02665 2.0e-6 -0.000407 0.004235 +In -0.00044 5.85863 2.93449 -2.4e-5 0.00022 0.002149 +In 5.86526 2.89703 0.02665 -0.000407 2.0e-6 0.004235 +In 5.85863 -0.00044 2.93449 0.00022 -2.4e-5 0.002149 +In 2.92964 5.85318 5.86161 0.005167 -0.002834 -0.003121 +In 5.85318 2.92964 5.86161 -0.002834 0.005167 -0.003121 +In 5.84826 5.84826 2.91066 -0.00249 -0.00249 0.001314 +In 2.93065 2.93065 8.74824 -0.000332 -0.000332 -0.00341 +In 2.92902 8.78357 2.89774 0.00052 -0.000488 -0.001945 +In 8.78357 2.92902 2.89774 -0.000488 0.00052 -0.001945 +In 2.92905 2.92905 2.9442 0.000987 0.000987 0.007095 +P 10.34681 10.34681 10.38143 -0.001225 -0.001225 -0.001937 +P 10.32574 7.23894 7.20974 -0.00239 -0.00249 -0.004301 +P 7.23894 10.32574 7.20974 -0.00249 -0.00239 -0.004301 +P 7.22055 7.22055 10.38008 0.00178 0.00178 -0.000862 +P 1.46162 10.27794 7.34649 -0.000685 0.002977 0.004958 +P 1.4687 7.32609 10.24617 0.001493 -0.000685 0.002043 +P 10.27794 1.46162 7.34649 0.002977 -0.000685 0.004958 +P 10.25445 7.31042 1.46761 0.002313 0.000396 0.000689 +P 7.32609 1.4687 10.24617 -0.000685 0.001493 0.002043 +P 7.31042 10.25445 1.46761 0.000396 0.002313 0.000689 +P 10.2497 10.2497 4.35906 -0.000111 -0.000111 -0.001057 +P 10.23932 4.38826 10.24669 0.001712 -0.000439 -0.000614 +P 4.38826 10.23932 10.24669 -0.000439 0.001712 -0.000614 +P 7.31429 7.31429 4.35918 0.001414 0.001414 0.000104 +P 7.28779 4.39511 7.34674 -0.000602 0.002449 0.004472 +P 4.39511 7.28779 7.34674 0.002449 -0.000602 0.004472 +P 1.55499 1.55499 10.32961 0.00231 0.00231 0.003154 +P 1.4789 10.25314 1.4683 -0.001176 -0.001621 -0.002532 +P 10.25314 1.4789 1.4683 -0.001621 -0.001176 -0.002532 +P 1.50802 7.30431 4.35614 0.002508 0.000406 0.001613 +P 1.45972 4.39835 7.31736 0.000225 0.000112 -0.003974 +P 7.30431 1.50802 4.35614 0.000406 0.002508 0.001613 +P 4.39835 1.45972 7.31736 0.000112 0.000225 -0.003974 +P 7.31323 4.37892 1.46828 0.000267 -0.000146 -0.002828 +P 4.37892 7.31323 1.46828 -0.000146 0.000267 -0.002828 +P 10.26257 4.34948 4.35665 -0.001761 -0.00162 -0.00032 +P 4.34948 10.26257 4.35665 -0.00162 -0.001761 -0.00032 +P 4.30609 4.30609 10.32972 -0.004011 -0.004011 -0.00163 +P 1.46276 1.46276 4.39683 0.00224 0.00224 0.00064 +P 1.46091 4.39795 1.49375 0.002388 -0.000176 0.007726 +P 4.39795 1.46091 1.49375 -0.000176 0.002388 0.007726 +P 4.39474 4.39474 4.39801 -0.000838 -0.000838 -0.000598 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.5154715 stress="2.54128 2.82845 0.01307 2.82845 2.54128 0.01307 0.01307 0.01307 3.16044" pbc="T T T" +In 9.81824 9.81824 7.96693 -0.00323 -0.00323 0.009146 +In 7.75089 7.75089 7.96706 0.003072 0.003072 0.005648 +In 0.12763 0.12763 8.90389 -0.007198 -0.007198 -0.001382 +In 0.02935 8.77044 0.03253 0.000233 0.003248 -0.002383 +In 8.77044 0.02935 0.03253 0.003248 0.000233 -0.002383 +In 0.0779 8.79696 5.78188 0.005665 0.0018 0.000825 +In 0.00949 5.84809 8.80596 -0.002354 -0.001024 -0.006517 +In 8.79696 0.0779 5.78188 0.0018 0.005665 0.000825 +In 8.79474 5.82871 0.03175 -0.002386 -0.000627 -0.000888 +In 5.84809 0.00949 8.80596 -0.001024 -0.002354 -0.006517 +In 5.82871 8.79474 0.03175 -0.000627 -0.002386 -0.000888 +In 8.76807 5.77784 5.78175 -0.001553 0.002058 0.000673 +In 5.77784 8.76807 5.78175 0.002058 -0.001553 0.000673 +In 5.73298 5.73298 8.90218 -0.000433 -0.000433 0.002911 +In 2.92846 8.78257 8.7671 0.000932 0.002822 -0.001142 +In 8.78257 2.92846 8.7671 0.002822 0.000932 -0.001142 +In 8.78234 8.78234 2.90134 -0.003261 -0.003261 -0.005038 +In 2.9619 11.70195 0.02782 -0.002903 -0.000743 0.001954 +In 11.70195 2.9619 0.02782 -0.000743 -0.002903 0.001954 +In 0.00856 0.00856 2.9117 0.004162 0.004162 -0.007582 +In 2.92735 0.00577 5.86122 -0.003021 -0.000285 0.004365 +In 0.00577 2.92735 5.86122 -0.000285 -0.003021 0.004365 +In 2.89676 5.86451 0.02704 0.001529 5.6e-5 0.004914 +In -0.00043 5.85869 2.93542 -0.001406 0.002311 0.002589 +In 5.86451 2.89676 0.02704 5.6e-5 0.001529 0.004914 +In 5.85869 -0.00043 2.93542 0.002311 -0.001406 0.002589 +In 2.92971 5.85336 5.8614 0.005674 -0.002645 -0.001669 +In 5.85336 2.92971 5.8614 -0.002645 0.005674 -0.001669 +In 5.84809 5.84809 2.91029 -0.001272 -0.001272 0.000881 +In 2.93035 2.93035 8.74839 0.000295 0.000295 -0.005766 +In 2.92906 8.78334 2.89697 0.000298 0.000918 0.000465 +In 8.78334 2.92906 2.89697 0.000918 0.000298 0.000465 +In 2.92911 2.92911 2.94497 0.001316 0.001316 0.007317 +P 10.34634 10.34634 10.38184 -0.000543 -0.000543 -0.01047 +P 10.32622 7.23856 7.20928 -0.003631 -0.002304 -0.002793 +P 7.23856 10.32622 7.20928 -0.002304 -0.003631 -0.002793 +P 7.22074 7.22074 10.38042 0.001974 0.001974 -0.006093 +P 1.46193 10.27791 7.34661 -0.002699 0.003741 0.005773 +P 1.46922 7.32545 10.24619 -0.001587 0.002463 0.003425 +P 10.27791 1.46193 7.34661 0.003741 -0.002699 0.005773 +P 10.25466 7.31015 1.4678 0.002994 7.9e-5 -0.0 +P 7.32545 1.46922 10.24619 0.002463 -0.001587 0.003425 +P 7.31015 10.25466 1.4678 7.9e-5 0.002994 -0.0 +P 10.24974 10.24974 4.35839 0.000869 0.000869 -0.000463 +P 10.23958 4.38819 10.24665 0.000805 -0.000513 -0.001112 +P 4.38819 10.23958 10.24665 -0.000513 0.000805 -0.001112 +P 7.31423 7.31423 4.35853 0.00201 0.00201 0.000939 +P 7.28745 4.3952 7.34701 0.000462 0.00367 0.003323 +P 4.3952 7.28745 7.34701 0.00367 0.000462 0.003323 +P 1.55481 1.55481 10.32969 0.004803 0.004803 0.006005 +P 1.47904 10.25321 1.46791 -0.001768 -0.001296 -0.002888 +P 10.25321 1.47904 1.46791 -0.001296 -0.001768 -0.002888 +P 1.5082 7.30482 4.35639 0.002038 0.000122 0.000246 +P 1.46006 4.3984 7.31713 -0.00201 -0.00203 -0.004875 +P 7.30482 1.5082 4.35639 0.000122 0.002038 0.000246 +P 4.3984 1.46006 7.31713 -0.00203 -0.00201 -0.004875 +P 7.31309 4.37894 1.46796 -0.000215 0.000338 -0.004659 +P 4.37894 7.31309 1.46796 0.000338 -0.000215 -0.004659 +P 10.26208 4.34942 4.3567 -0.002941 -0.001803 -0.001562 +P 4.34942 10.26208 4.3567 -0.001803 -0.002941 -0.001562 +P 4.3059 4.3059 10.32962 -0.004955 -0.004955 0.000797 +P 1.4628 1.4628 4.39695 0.000766 0.000766 0.001075 +P 1.46088 4.39803 1.49506 0.002146 -0.001497 0.00289 +P 4.39803 1.46088 1.49506 -0.001497 0.002146 0.00289 +P 4.39501 4.39501 4.39803 -0.001535 -0.001535 0.000168 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51560446 stress="2.53572 2.81925 0.00922 2.81925 2.53572 0.00922 0.00922 0.00922 3.16973" pbc="T T T" +In 9.81765 9.81765 7.96734 -0.002991 -0.002991 -0.000786 +In 7.75132 7.75132 7.96734 0.000588 0.000588 0.002325 +In 0.1268 0.1268 8.90421 0.003976 0.003976 0.005528 +In 0.0294 8.7705 0.0321 -0.001264 0.000809 -0.002486 +In 8.7705 0.0294 0.0321 0.000809 -0.001264 -0.002486 +In 0.07825 8.79768 5.78177 0.002368 0.002321 0.003246 +In 0.00958 5.84767 8.80531 0.000165 0.002414 -0.003222 +In 8.79768 0.07825 5.78177 0.002321 0.002368 0.003246 +In 8.79476 5.82856 0.03141 0.001416 0.001882 -0.000606 +In 5.84767 0.00958 8.80531 0.002414 0.000165 -0.003222 +In 5.82856 8.79476 0.03141 0.001882 0.001416 -0.000606 +In 8.76744 5.7782 5.78175 -0.001372 -0.001353 -0.000629 +In 5.7782 8.76744 5.78175 -0.001353 -0.001372 -0.000629 +In 5.73297 5.73297 8.90306 -0.002119 -0.002119 0.004611 +In 2.92875 8.78258 8.76705 -0.001269 0.000968 0.001328 +In 8.78258 2.92875 8.76705 0.000968 -0.001269 0.001328 +In 8.78213 8.78213 2.90034 -0.000406 -0.000406 -0.001873 +In 2.96209 11.70229 0.02814 0.000162 0.000406 0.003041 +In 11.70229 2.96209 0.02814 0.000406 0.000162 0.003041 +In 0.00924 0.00924 2.91058 0.000804 0.000804 -0.001668 +In 2.92718 0.00547 5.86132 -0.002411 -0.001748 0.002301 +In 0.00547 2.92718 5.86132 -0.001748 -0.002411 0.002301 +In 2.89667 5.86381 0.02796 -0.000996 -0.000838 -9.0e-6 +In -0.00058 5.859 2.9366 -0.000262 0.000664 0.001364 +In 5.86381 2.89667 0.02796 -0.000838 -0.000996 -9.0e-6 +In 5.859 -0.00058 2.9366 0.000664 -0.000262 0.001364 +In 2.93039 5.85325 5.86101 0.00308 0.001451 0.003264 +In 5.85325 2.93039 5.86101 0.001451 0.00308 0.003264 +In 5.84778 5.84778 2.91003 0.002126 0.002126 -0.000262 +In 2.9301 2.9301 8.7479 -0.001095 -0.001095 -0.006012 +In 2.92913 8.78322 2.89629 -0.000615 0.000337 -0.000458 +In 8.78322 2.92913 2.89629 0.000337 -0.000615 -0.000458 +In 2.92932 2.92932 2.9465 -0.000743 -0.000743 0.001729 +P 10.34583 10.34583 10.3811 -0.001973 -0.001973 0.000657 +P 10.32629 7.23794 7.20853 -0.000888 0.002874 -0.00156 +P 7.23794 10.32629 7.20853 0.002874 -0.000888 -0.00156 +P 7.22112 7.22112 10.38009 0.001453 0.001453 -0.001868 +P 1.46193 10.27829 7.34735 -0.002381 0.000282 0.002324 +P 1.46954 7.3251 10.24659 -0.002858 0.000473 -0.001271 +P 10.27829 1.46193 7.34735 0.000282 -0.002381 0.002324 +P 10.25518 7.3099 1.46798 0.000513 -0.000179 -0.00414 +P 7.3251 1.46954 10.24659 0.000473 -0.002858 -0.001271 +P 7.3099 10.25518 1.46798 -0.000179 0.000513 -0.00414 +P 10.24988 10.24988 4.35771 0.002516 0.002516 -0.002631 +P 10.23991 4.38807 10.24648 0.000986 0.000374 0.000337 +P 4.38807 10.23991 10.24648 0.000374 0.000986 0.000337 +P 7.31438 7.31438 4.35802 -0.000929 -0.000929 -0.000658 +P 7.28718 4.39569 7.34762 0.000361 0.001765 -0.000491 +P 4.39569 7.28718 7.34762 0.001765 0.000361 -0.000491 +P 1.55515 1.55515 10.33043 -0.002032 -0.002032 -0.00381 +P 1.47899 10.25313 1.46722 -4.4e-5 -0.001103 -0.000934 +P 10.25313 1.47899 1.46722 -0.001103 -4.4e-5 -0.000934 +P 1.50859 7.30532 4.35667 0.002676 -0.001356 0.000293 +P 1.46017 4.39823 7.31639 -0.000736 -0.000583 -0.00384 +P 7.30532 1.50859 4.35667 -0.001356 0.002676 0.000293 +P 4.39823 1.46017 7.31639 -0.000583 -0.000736 -0.00384 +P 7.31294 4.37899 1.46715 2.9e-5 0.001647 0.000611 +P 4.37899 7.31294 1.46715 0.001647 2.9e-5 0.000611 +P 10.26129 4.34917 4.35657 -0.000829 -0.000853 0.002036 +P 4.34917 10.26129 4.35657 -0.000853 -0.000829 0.002036 +P 4.30518 4.30518 10.32961 -0.001417 -0.001417 0.002427 +P 1.46292 1.46292 4.39718 -0.002381 -0.002381 0.001899 +P 1.46109 4.39794 1.49663 -0.001673 -0.001584 -0.00014 +P 4.39794 1.46109 1.49663 -0.001584 -0.001673 -0.00014 +P 4.39511 4.39511 4.39808 0.001395 0.001395 -0.000325 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51561188 stress="2.5339 2.81614 0.00772 2.81614 2.5339 0.00772 0.00772 0.00772 3.1733" pbc="T T T" +In 9.81744 9.81744 7.96749 -0.002682 -0.002682 -0.004693 +In 7.75148 7.75148 7.96744 -0.000537 -0.000537 0.00089 +In 0.1265 0.1265 8.90433 0.008327 0.008327 0.007963 +In 0.02941 8.77052 0.03195 -0.001827 -0.000163 -0.002351 +In 8.77052 0.02941 0.03195 -0.000163 -0.001827 -0.002351 +In 0.07838 8.79794 5.78173 0.000991 0.002322 0.004132 +In 0.00962 5.84751 8.80508 0.001089 0.003816 -0.001753 +In 8.79794 0.07838 5.78173 0.002322 0.000991 0.004132 +In 8.79477 5.82851 0.03129 0.002849 0.002871 -0.000362 +In 5.84751 0.00962 8.80508 0.003816 0.001089 -0.001753 +In 5.82851 8.79477 0.03129 0.002871 0.002849 -0.000362 +In 8.76721 5.77833 5.78175 -0.001128 -0.002728 -0.001103 +In 5.77833 8.76721 5.78175 -0.002728 -0.001128 -0.001103 +In 5.73297 5.73297 8.90338 -0.002739 -0.002739 0.004974 +In 2.92885 8.78258 8.76703 -0.002234 0.000228 0.002292 +In 8.78258 2.92885 8.76703 0.000228 -0.002234 0.002292 +In 8.78205 8.78205 2.89998 0.00073 0.00073 -0.00044 +In 2.96215 11.70241 0.02826 0.001257 0.000706 0.00327 +In 11.70241 2.96215 0.02826 0.000706 0.001257 0.00327 +In 0.00948 0.00948 2.91017 -0.000595 -0.000595 0.000753 +In 2.92712 0.00536 5.86135 -0.002103 -0.002196 0.001462 +In 0.00536 2.92712 5.86135 -0.002196 -0.002103 0.001462 +In 2.89664 5.86355 0.02829 -0.001918 -0.000998 -0.002093 +In -0.00063 5.85911 2.93703 0.000187 -2.1e-5 0.000649 +In 5.86355 2.89664 0.02829 -0.000998 -0.001918 -0.002093 +In 5.85911 -0.00063 2.93703 -2.1e-5 0.000187 0.000649 +In 2.93064 5.85322 5.86087 0.00187 0.003042 0.005211 +In 5.85322 2.93064 5.86087 0.003042 0.00187 0.005211 +In 5.84767 5.84767 2.90993 0.003557 0.003557 -0.000578 +In 2.93001 2.93001 8.74772 -0.001543 -0.001543 -0.005897 +In 2.92915 8.78318 2.89604 -0.000969 0.000139 -0.000623 +In 8.78318 2.92915 2.89604 0.000139 -0.000969 -0.000623 +In 2.92939 2.92939 2.94706 -0.001575 -0.001575 -0.000736 +P 10.34565 10.34565 10.38083 -0.002483 -0.002483 0.004695 +P 10.32631 7.23772 7.20826 0.000101 0.00471 -0.001075 +P 7.23772 10.32631 7.20826 0.00471 0.000101 -0.001075 +P 7.22127 7.22127 10.37996 0.001246 0.001246 -0.000332 +P 1.46193 10.27843 7.34762 -0.002268 -0.000987 0.001026 +P 1.46966 7.32498 10.24673 -0.003333 -0.000195 -0.002969 +P 10.27843 1.46193 7.34762 -0.000987 -0.002268 0.001026 +P 10.25537 7.30981 1.46805 -0.000438 -0.000238 -0.005618 +P 7.32498 1.46966 10.24673 -0.000195 -0.003333 -0.002969 +P 7.30981 10.25537 1.46805 -0.000238 -0.000438 -0.005618 +P 10.24994 10.24994 4.35745 0.003125 0.003125 -0.003362 +P 10.24004 4.38802 10.24642 0.001023 0.000688 0.000841 +P 4.38802 10.24004 10.24642 0.000688 0.001023 0.000841 +P 7.31444 7.31444 4.35783 -0.002017 -0.002017 -0.001198 +P 7.28708 4.39586 7.34785 0.00033 0.001093 -0.0019 +P 4.39586 7.28708 7.34785 0.001093 0.00033 -0.0019 +P 1.55527 1.55527 10.3307 -0.004491 -0.004491 -0.007289 +P 1.47897 10.2531 1.46697 0.000584 -0.000981 -0.000236 +P 10.2531 1.47897 1.46697 -0.000981 0.000584 -0.000236 +P 1.50873 7.3055 4.35677 0.00289 -0.00192 0.000288 +P 1.4602 4.39816 7.31611 -0.000288 -8.9e-5 -0.003446 +P 7.3055 1.50873 4.35677 -0.00192 0.00289 0.000288 +P 4.39816 1.4602 7.31611 -8.9e-5 -0.000288 -0.003446 +P 7.31288 4.37901 1.46685 9.1e-5 0.002095 0.002543 +P 4.37901 7.31288 1.46685 0.002095 9.1e-5 0.002543 +P 10.261 4.34908 4.35653 -3.6e-5 -0.000486 0.003324 +P 4.34908 10.261 4.35653 -0.000486 -3.6e-5 0.003324 +P 4.30492 4.30492 10.32961 -9.3e-5 -9.3e-5 0.003059 +P 1.46297 1.46297 4.39727 -0.003482 -0.003482 0.002188 +P 1.46116 4.39791 1.4972 -0.003021 -0.00159 -0.001266 +P 4.39791 1.46116 1.4972 -0.00159 -0.003021 -0.001266 +P 4.39514 4.39514 4.3981 0.002435 0.002435 -0.000483 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51568762 stress="2.52828 2.84514 0.02104 2.84514 2.52828 0.02104 0.02104 0.02104 3.16724" pbc="T T T" +In 9.8166 9.8166 7.96731 0.004043 0.004043 -0.003879 +In 7.75181 7.75181 7.9678 -0.00465 -0.00465 -0.003762 +In 0.12673 0.12673 8.90556 -0.001018 -0.001018 0.002135 +In 0.02925 8.77055 0.03129 -0.000302 -0.00205 -0.000156 +In 8.77055 0.02925 0.03129 -0.00205 -0.000302 -0.000156 +In 0.07881 8.79885 5.78212 -0.00084 0.000231 -0.001828 +In 0.00983 5.84758 8.8043 0.000303 0.002131 -0.000419 +In 8.79885 0.07881 5.78212 0.000231 -0.00084 -0.001828 +In 8.79512 5.82871 0.03096 0.001813 0.00058 -0.000852 +In 5.84758 0.00983 8.8043 0.002131 0.000303 -0.000419 +In 5.82871 8.79512 0.03096 0.00058 0.001813 -0.000852 +In 8.76651 5.77833 5.78162 0.000164 -0.00113 -0.000949 +In 5.77833 8.76651 5.78162 -0.00113 0.000164 -0.000949 +In 5.73264 5.73264 8.90474 -0.000115 -0.000115 0.001627 +In 2.92884 8.78261 8.76725 -0.000764 -0.001422 0.00236 +In 8.78261 2.92884 8.76725 -0.001422 -0.000764 0.00236 +In 8.78195 8.78195 2.89903 0.002854 0.002854 0.001686 +In 2.96247 11.70279 0.02894 0.000757 0.000199 -0.001268 +In 11.70279 2.96247 0.02894 0.000199 0.000757 -0.001268 +In 0.01002 0.01002 2.90926 -0.002335 -0.002335 0.002082 +In 2.92673 0.00484 5.86161 -0.001383 -0.002941 -0.00087 +In 0.00484 2.92673 5.86161 -0.002941 -0.001383 -0.00087 +In 2.89633 5.8628 0.02886 -0.003309 0.001947 -0.002758 +In -0.00074 5.85938 2.93815 -0.000785 -0.000424 -0.000646 +In 5.8628 2.89633 0.02886 0.001947 -0.003309 -0.002758 +In 5.85938 -0.00074 2.93815 -0.000424 -0.000785 -0.000646 +In 2.93147 5.85347 5.86113 -0.000194 0.002714 0.003208 +In 5.85347 2.93147 5.86113 0.002714 -0.000194 0.003208 +In 5.84781 5.84781 2.90963 0.002502 0.002502 -0.001235 +In 2.9296 2.9296 8.74659 -0.000589 -0.000589 -0.000846 +In 2.9291 8.78309 2.89535 0.000275 -0.00063 0.000352 +In 8.78309 2.9291 2.89535 -0.00063 0.000275 0.000352 +In 2.92939 2.92939 2.94835 -0.002184 -0.002184 -0.002084 +P 10.3449 10.3449 10.38071 -0.000322 -0.000322 -0.000587 +P 10.32638 7.23772 7.20746 0.000516 0.003476 -0.000588 +P 7.23772 10.32638 7.20746 0.003476 0.000516 -0.000588 +P 7.22176 7.22176 10.37962 -0.000635 -0.000635 0.003787 +P 1.46167 10.27866 7.3484 -0.001344 -0.000561 0.00204 +P 1.46956 7.32464 10.24674 -0.000863 -0.001451 -0.00324 +P 10.27866 1.46167 7.3484 -0.000561 -0.001344 0.00204 +P 10.25579 7.30956 1.46756 -0.000194 0.000455 -0.001176 +P 7.32464 1.46956 10.24674 -0.001451 -0.000863 -0.00324 +P 7.30956 10.25579 1.46756 0.000455 -0.000194 -0.001176 +P 10.25043 10.25043 4.35645 0.000666 0.000666 -0.000488 +P 10.24046 4.38799 10.24637 0.001883 0.001484 -0.000178 +P 4.38799 10.24046 10.24637 0.001484 0.001883 -0.000178 +P 7.31435 7.31435 4.35724 3.9e-5 3.9e-5 -0.000347 +P 7.28688 4.39643 7.34818 0.001464 -0.00037 0.002482 +P 4.39643 7.28688 7.34818 -0.00037 0.001464 0.002482 +P 1.55505 1.55505 10.3305 0.002904 0.002904 0.000325 +P 1.47898 10.25292 1.46632 -0.000244 -0.000409 0.000565 +P 10.25292 1.47898 1.46632 -0.000409 -0.000244 0.000565 +P 1.50942 7.30572 4.35705 -0.000429 -0.000105 0.00218 +P 1.46026 4.398 7.31505 -0.000811 0.002287 0.000136 +P 7.30572 1.50942 4.35705 -0.000105 -0.000429 0.00218 +P 4.398 1.46026 7.31505 0.002287 -0.000811 0.000136 +P 7.31275 4.37931 1.46643 0.001116 0.000714 0.001224 +P 4.37931 7.31275 1.46643 0.000714 0.001116 0.001224 +P 10.26029 4.3488 4.3568 0.002312 -0.000404 0.00219 +P 4.3488 10.26029 4.3568 -0.000404 0.002312 0.00219 +P 4.30426 4.30426 10.32995 -0.002596 -0.002596 0.000219 +P 1.46267 1.46267 4.39773 -0.003101 -0.003101 0.001275 +P 1.46099 4.39764 1.49845 -0.002172 0.000405 -0.001768 +P 4.39764 1.46099 1.49845 0.000405 -0.002172 -0.001768 +P 4.39551 4.39551 4.39808 0.00284 0.00284 5.0e-6 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51568713 stress="2.52942 2.84399 0.02049 2.84399 2.52942 0.02049 0.02049 0.02049 3.16857" pbc="T T T" +In 9.81663 9.81663 7.96732 0.003743 0.003743 -0.003956 +In 7.7518 7.7518 7.96779 -0.004453 -0.004453 -0.003549 +In 0.12672 0.12672 8.90552 -0.000764 -0.000764 0.0024 +In 0.02925 8.77055 0.03131 -0.000374 -0.001978 -0.00037 +In 8.77055 0.02925 0.03131 -0.001978 -0.000374 -0.00037 +In 0.0788 8.79883 5.78211 -0.000702 0.0005 -0.001574 +In 0.00982 5.84758 8.80432 0.000354 0.00219 -0.000601 +In 8.79883 0.0788 5.78211 0.0005 -0.000702 -0.001574 +In 8.79511 5.82871 0.03096 0.001914 0.000694 -0.000937 +In 5.84758 0.00982 8.80432 0.00219 0.000354 -0.000601 +In 5.82871 8.79511 0.03096 0.000694 0.001914 -0.000937 +In 8.76653 5.77833 5.78163 -6.4e-5 -0.001175 -0.001 +In 5.77833 8.76653 5.78163 -0.001175 -6.4e-5 -0.001 +In 5.73264 5.73264 8.9047 -0.000254 -0.000254 0.001976 +In 2.92884 8.78261 8.76724 -0.000801 -0.001376 0.00242 +In 8.78261 2.92884 8.76724 -0.001376 -0.000801 0.00242 +In 8.78196 8.78196 2.89906 0.002785 0.002785 0.00155 +In 2.96246 11.70278 0.02892 0.000832 0.000308 -0.001023 +In 11.70278 2.96246 0.02892 0.000308 0.000832 -0.001023 +In 0.01 0.01 2.90929 -0.002168 -0.002168 0.001864 +In 2.92674 0.00485 5.8616 -0.001513 -0.003068 -0.000739 +In 0.00485 2.92674 5.8616 -0.003068 -0.001513 -0.000739 +In 2.89634 5.86282 0.02884 -0.003361 0.001701 -0.002601 +In -0.00074 5.85937 2.93812 -0.000797 -0.000364 -0.000437 +In 5.86282 2.89634 0.02884 0.001701 -0.003361 -0.002601 +In 5.85937 -0.00074 2.93812 -0.000364 -0.000797 -0.000437 +In 2.93145 5.85347 5.86112 4.2e-5 0.002776 0.003331 +In 5.85347 2.93145 5.86112 0.002776 4.2e-5 0.003331 +In 5.8478 5.8478 2.90964 0.002564 0.002564 -0.001312 +In 2.92961 2.92961 8.74662 -0.000706 -0.000706 -0.001228 +In 2.9291 8.78309 2.89537 0.000227 -0.000633 0.000126 +In 8.78309 2.9291 2.89537 -0.000633 0.000227 0.000126 +In 2.92939 2.92939 2.94831 -0.002176 -0.002176 -0.001908 +P 10.34492 10.34492 10.38072 -0.000378 -0.000378 -0.000435 +P 10.32638 7.23772 7.20748 0.000514 0.003509 -0.000585 +P 7.23772 10.32638 7.20748 0.003509 0.000514 -0.000585 +P 7.22175 7.22175 10.37963 -0.000581 -0.000581 0.003671 +P 1.46168 10.27865 7.34838 -0.001368 -0.00058 0.001984 +P 1.46956 7.32465 10.24674 -0.000946 -0.001402 -0.003246 +P 10.27865 1.46168 7.34838 -0.00058 -0.001368 0.001984 +P 10.25578 7.30956 1.46757 -0.000227 0.000446 -0.001305 +P 7.32465 1.46956 10.24674 -0.001402 -0.000946 -0.003246 +P 7.30956 10.25578 1.46757 0.000446 -0.000227 -0.001305 +P 10.25041 10.25041 4.35648 0.000735 0.000735 -0.000536 +P 10.24044 4.38799 10.24637 0.001838 0.001466 -0.00015 +P 4.38799 10.24044 10.24637 0.001466 0.001838 -0.00015 +P 7.31435 7.31435 4.35725 -3.5e-5 -3.5e-5 -0.000363 +P 7.28689 4.39641 7.34817 0.001426 -0.000339 0.002337 +P 4.39641 7.28689 7.34817 -0.000339 0.001426 0.002337 +P 1.55506 1.55506 10.3305 0.002681 0.002681 0.000104 +P 1.47898 10.25292 1.46634 -0.000213 -0.000405 0.000548 +P 10.25292 1.47898 1.46634 -0.000405 -0.000213 0.000548 +P 1.5094 7.30572 4.35704 -0.000346 -0.000165 0.002115 +P 1.46026 4.398 7.31507 -0.000797 0.002214 5.9e-5 +P 7.30572 1.5094 4.35704 -0.000165 -0.000346 0.002115 +P 4.398 1.46026 7.31507 0.002214 -0.000797 5.9e-5 +P 7.31276 4.3793 1.46644 0.001081 0.000746 0.001275 +P 4.3793 7.31276 1.46644 0.000746 0.001081 0.001275 +P 10.26031 4.34881 4.3568 0.002256 -0.000396 0.002217 +P 4.34881 10.26031 4.3568 -0.000396 0.002256 0.002217 +P 4.30428 4.30428 10.32995 -0.002506 -0.002506 0.000307 +P 1.46268 1.46268 4.39772 -0.003104 -0.003104 0.001286 +P 1.461 4.39765 1.49842 -0.00219 0.000345 -0.00178 +P 4.39765 1.461 1.49842 0.000345 -0.00219 -0.00178 +P 4.3955 4.3955 4.39808 0.002819 0.002819 5.0e-6 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.48638156 stress="2.56661 3.06204 0.17414 3.06204 2.56661 0.17414 0.17414 0.17414 3.20435" pbc="T T T" +In 9.81765 9.81765 7.96659 0.007669 0.007669 -0.009978 +In 7.74393 7.74393 7.96594 0.00411 0.00411 0.004436 +In 0.14202 0.14202 8.91095 -0.043694 -0.043694 -0.034219 +In 0.03598 8.77341 0.04213 -0.016412 -0.003636 -0.015481 +In 8.77341 0.03598 0.04213 -0.003636 -0.016412 -0.015481 +In 0.09038 8.7875 5.76827 -0.028467 0.011784 0.059018 +In 0.00991 5.84469 8.80479 -0.008547 0.021262 -0.011591 +In 8.7875 0.09038 5.76827 0.011784 -0.028467 0.059018 +In 8.78847 5.81906 0.04122 -0.008162 0.032064 -0.012118 +In 5.84469 0.00991 8.80479 0.021262 -0.008547 -0.011591 +In 5.81906 8.78847 0.04122 0.032064 -0.008162 -0.012118 +In 8.77376 5.76511 5.76891 -0.02458 0.037937 0.068825 +In 5.76511 8.77376 5.76891 0.037937 -0.02458 0.068825 +In 5.71693 5.71693 8.90801 0.103008 0.103008 -0.084055 +In 2.9295 8.78667 8.7695 -0.013986 -0.024659 -0.033066 +In 8.78667 2.9295 8.7695 -0.024659 -0.013986 -0.033066 +In 8.78087 8.78087 2.9146 -0.001538 -0.001538 -0.06353 +In 2.95529 11.6993 0.03326 -0.01294 -0.008634 -0.028552 +In 11.6993 2.95529 0.03326 -0.008634 -0.01294 -0.028552 +In 0.00688 0.00688 2.92076 0.011858 0.011858 -0.04234 +In 2.92896 0.00824 5.85866 -0.048834 0.024121 0.038798 +In 0.00824 2.92896 5.85866 0.024121 -0.048834 0.038798 +In 2.91509 5.86394 0.01519 -0.127686 0.104451 0.110919 +In 0.00676 5.84923 2.92406 8.2e-5 0.028043 -0.059262 +In 5.86394 2.91509 0.01519 0.104451 -0.127686 0.110919 +In 5.84923 0.00676 2.92406 0.028043 8.2e-5 -0.059262 +In 2.93333 5.84691 5.8574 -0.002954 0.005448 0.02948 +In 5.84691 2.93333 5.8574 0.005448 -0.002954 0.02948 +In 5.84793 5.84793 2.92091 -0.003855 -0.003855 -0.048823 +In 2.95033 2.95033 8.74279 -0.107349 -0.107349 -0.023644 +In 2.93383 8.78049 2.9204 -0.023688 -0.006194 -0.118623 +In 8.78049 2.93383 2.9204 -0.006194 -0.023688 -0.118623 +In 2.92949 2.92949 2.93059 -0.015326 -0.015326 0.012987 +P 10.35515 10.35515 10.38395 0.008138 0.008138 0.003706 +P 10.32921 7.23158 7.19528 -0.014644 0.028112 0.039756 +P 7.23158 10.32921 7.19528 0.028112 -0.014644 0.039756 +P 7.20519 7.20519 10.38441 0.021694 0.021694 -0.002297 +P 1.46263 10.2782 7.34234 -0.022618 0.005812 0.012031 +P 1.47342 7.32311 10.24704 -0.027552 0.021316 0.001995 +P 10.2782 1.46263 7.34234 0.005812 -0.022618 0.012031 +P 10.25171 7.30904 1.47348 0.004119 0.006503 -0.026186 +P 7.32311 1.47342 10.24704 0.021316 -0.027552 0.001995 +P 7.30904 10.25171 1.47348 0.006503 0.004119 -0.026186 +P 10.24915 10.24915 4.36349 0.001959 0.001959 0.029364 +P 10.23941 4.38502 10.25007 0.008185 0.024294 0.012721 +P 4.38502 10.23941 10.25007 0.024294 0.008185 0.012721 +P 7.31169 7.31169 4.36337 0.007524 0.007524 0.027868 +P 7.28433 4.39271 7.34502 0.018368 0.01874 0.007992 +P 4.39271 7.28433 7.34502 0.01874 0.018368 0.007992 +P 1.57567 1.57567 10.32884 -0.075093 -0.075093 0.017337 +P 1.48856 10.24682 1.48944 -0.059559 0.03918 -0.077043 +P 10.24682 1.48856 1.48944 0.03918 -0.059559 -0.077043 +P 1.51659 7.2895 4.34398 -0.061471 0.00234 0.094118 +P 1.46634 4.39405 7.31778 -0.046217 0.055253 -0.026387 +P 7.2895 1.51659 4.34398 0.00234 -0.061471 0.094118 +P 4.39405 1.46634 7.31778 0.055253 -0.046217 -0.026387 +P 7.31013 4.36975 1.48544 -0.00262 0.062776 -0.067989 +P 4.36975 7.31013 1.48544 0.062776 -0.00262 -0.067989 +P 10.27412 4.34375 4.34595 0.003359 0.058058 0.07993 +P 4.34375 10.27412 4.34595 0.058058 0.003359 0.07993 +P 4.30029 4.30029 10.34145 0.04388 0.04388 -0.085022 +P 1.46593 1.46593 4.39344 0.012214 0.012214 0.001553 +P 1.46837 4.39894 1.4751 -0.002182 0.006921 0.062798 +P 4.39894 1.46837 1.4751 0.006921 -0.002182 0.062798 +P 4.39087 4.39087 4.39171 -0.007486 -0.007486 0.01249 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.49253255 stress="2.57636 2.55051 -0.16301 2.55051 2.57636 -0.16301 -0.16301 -0.16301 3.1829" pbc="T T T" +In 9.81803 9.81803 7.96649 0.002037 0.002037 -0.010665 +In 7.74364 7.74364 7.96563 0.011441 0.011441 0.012163 +In 0.14202 0.14202 8.91098 -0.056996 -0.056996 -0.045047 +In 0.03624 8.77374 0.04283 -0.02671 -0.011541 -0.034588 +In 8.77374 0.03624 0.04283 -0.011541 -0.02671 -0.034588 +In 0.09023 8.78766 5.76919 -0.033794 0.011998 0.057616 +In 0.00999 5.84485 8.80453 -0.012898 0.02413 -0.009686 +In 8.78766 0.09023 5.76919 0.011998 -0.033794 0.057616 +In 8.78832 5.81919 0.04164 -0.007495 0.038994 -0.024512 +In 5.84485 0.00999 8.80453 0.02413 -0.012898 -0.009686 +In 5.81919 8.78832 0.04164 0.038994 -0.007495 -0.024512 +In 8.77359 5.76577 5.77002 -0.028637 0.035479 0.066487 +In 5.76577 8.77359 5.77002 0.035479 -0.028637 0.066487 +In 5.71848 5.71848 8.90715 0.102106 0.102106 -0.092675 +In 2.92847 8.78577 8.7683 0.002848 -0.013787 -0.01825 +In 8.78577 2.92847 8.7683 -0.013787 0.002848 -0.01825 +In 8.78094 8.78094 2.91212 -0.003392 -0.003392 -0.030903 +In 2.95308 11.6978 0.03189 0.027544 0.01808 -0.010448 +In 11.6978 2.95308 0.03189 0.01808 0.027544 -0.010448 +In 0.00752 0.00752 2.91801 0.002354 0.002354 0.001797 +In 2.92691 0.00868 5.85919 -0.020682 0.021664 0.039163 +In 0.00868 2.92691 5.85919 0.021664 -0.020682 0.039163 +In 2.91121 5.86709 0.01872 -0.085062 0.071328 0.071011 +In 0.00736 5.8493 2.92069 -0.013288 0.035507 -0.006259 +In 5.86709 2.91121 0.01872 0.071328 -0.085062 0.071011 +In 5.8493 0.00736 2.92069 0.035507 -0.013288 -0.006259 +In 2.93185 5.84706 5.85783 0.027006 0.003852 0.029152 +In 5.84706 2.93185 5.85783 0.003852 0.027006 0.029152 +In 5.8476 5.8476 2.9182 0.001494 0.001494 -0.007155 +In 2.94185 2.94185 8.73434 0.012208 0.012208 0.115118 +In 2.93089 8.7801 2.91357 0.027982 -0.005432 -0.016212 +In 8.7801 2.93089 2.91357 -0.005432 0.027982 -0.016212 +In 2.92833 2.92833 2.92983 0.003877 0.003877 0.032209 +P 10.35529 10.35529 10.38341 0.007629 0.007629 0.015864 +P 10.32868 7.23196 7.19533 -0.008125 0.028816 0.050745 +P 7.23196 10.32868 7.19533 0.028816 -0.008125 0.050745 +P 7.20477 7.20477 10.38401 0.037418 0.037418 0.00557 +P 1.46252 10.27806 7.34208 -0.026996 0.010469 0.021219 +P 1.47368 7.32273 10.24699 -0.041192 0.03567 0.003472 +P 10.27806 1.46252 7.34208 0.010469 -0.026996 0.021219 +P 10.25169 7.3089 1.47361 0.005848 0.011301 -0.036729 +P 7.32273 1.47368 10.24699 0.03567 -0.041192 0.003472 +P 7.3089 10.25169 1.47361 0.011301 0.005848 -0.036729 +P 10.24862 10.24862 4.36542 0.01315 0.01315 -0.00136 +P 10.24017 4.38615 10.25092 -0.004664 0.008366 -0.000772 +P 4.38615 10.24017 10.25092 0.008366 -0.004664 -0.000772 +P 7.31209 7.31209 4.36526 0.001723 0.001723 -0.002616 +P 7.28484 4.3933 7.34556 0.013319 0.012152 -0.000627 +P 4.3933 7.28484 7.34556 0.012152 0.013319 -0.000627 +P 1.57431 1.57431 10.32823 -0.06921 -0.06921 0.035107 +P 1.48827 10.24669 1.48882 -0.072139 0.054535 -0.087781 +P 10.24669 1.48827 1.48882 0.054535 -0.072139 -0.087781 +P 1.51477 7.28809 4.34819 -0.043831 0.031019 0.03511 +P 1.46714 4.39524 7.31814 -0.076278 0.047482 -0.041157 +P 7.28809 1.51477 4.34819 0.031019 -0.043831 0.03511 +P 4.39524 1.46714 7.31814 0.047482 -0.076278 -0.041157 +P 7.30896 4.3714 1.48362 0.021013 0.047226 -0.050769 +P 4.3714 7.30896 1.48362 0.047226 0.021013 -0.050769 +P 10.27622 4.34754 4.35075 -0.032862 0.00145 0.00814 +P 4.34754 10.27622 4.35075 0.00145 -0.032862 0.00814 +P 4.30829 4.30829 10.34462 -0.088473 -0.088473 -0.145953 +P 1.46688 1.46688 4.39436 -0.003536 -0.003536 -0.017128 +P 1.46967 4.4017 1.47816 -0.027152 -0.047449 0.019586 +P 4.4017 1.46967 1.47816 -0.047449 -0.027152 0.019586 +P 4.39084 4.39084 4.39211 -0.008895 -0.008895 0.007849 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.503522 stress="2.56935 2.69672 -0.08229 2.69672 2.56935 -0.08229 -0.08229 -0.08229 3.15829" pbc="T T T" +In 9.81823 9.81823 7.96591 -0.003197 -0.003197 0.011782 +In 7.74415 7.74415 7.96618 0.023516 0.023516 0.011985 +In 0.13911 0.13911 8.90868 -0.036624 -0.036624 -0.018123 +In 0.03493 8.77323 0.04124 -0.027645 -0.002295 -0.033129 +In 8.77323 0.03493 0.04124 -0.002295 -0.027645 -0.033129 +In 0.08846 8.78832 5.77237 -0.029058 0.014831 0.039361 +In 0.00935 5.84613 8.80397 -0.014338 0.018541 0.00467 +In 8.78832 0.08846 5.77237 0.014831 -0.029058 0.039361 +In 8.7879 5.82122 0.04049 0.009914 0.032246 -0.029856 +In 5.84613 0.00935 8.80397 0.018541 -0.014338 0.00467 +In 5.82122 8.7879 0.04049 0.032246 0.009914 -0.029856 +In 8.77208 5.76776 5.7737 -0.009425 0.025123 0.036892 +In 5.76776 8.77208 5.7737 0.025123 -0.009425 0.036892 +In 5.7241 5.7241 8.9022 0.034055 0.034055 -0.026289 +In 2.92835 8.78484 8.76706 0.002728 -0.000656 -0.002489 +In 8.78484 2.92835 8.76706 -0.000656 0.002728 -0.002489 +In 8.78078 8.78078 2.90991 0.002139 0.002139 -0.013015 +In 2.95393 11.69835 0.03101 0.023131 0.011467 -0.011152 +In 11.69835 2.95393 0.03101 0.011467 0.023131 -0.011152 +In 0.00781 0.00781 2.9174 -0.000507 -0.000507 0.008323 +In 2.92533 0.0099 5.86132 -0.007585 0.001322 0.010971 +In 0.0099 2.92533 5.86132 0.001322 -0.007585 0.010971 +In 2.90588 5.87153 0.02325 -0.034963 0.007075 0.013506 +In 0.00684 5.85113 2.91952 -0.01835 0.020857 0.019349 +In 5.87153 2.90588 0.02325 0.007075 -0.034963 0.013506 +In 5.85113 0.00684 2.91952 0.020857 -0.01835 0.019349 +In 2.93286 5.84729 5.85944 0.013878 0.008646 0.012387 +In 5.84729 2.93286 5.85944 0.008646 0.013878 0.012387 +In 5.84759 5.84759 2.91715 0.00018 0.00018 0.004297 +In 2.94033 2.94033 8.73809 -0.008245 -0.008245 0.052781 +In 2.93157 8.77972 2.91101 0.004261 0.011703 -0.007126 +In 8.77972 2.93157 2.91101 0.011703 0.004261 -0.007126 +In 2.92824 2.92824 2.93129 0.005198 0.005198 0.03069 +P 10.35571 10.35571 10.38409 -0.005118 -0.005118 -0.005208 +P 10.32813 7.23353 7.19794 -0.01273 0.026753 0.044943 +P 7.23353 10.32813 7.19794 0.026753 -0.01273 0.044943 +P 7.20658 7.20658 10.38419 0.039622 0.039622 0.000791 +P 1.46111 10.27856 7.34309 -0.013708 0.001654 0.017365 +P 1.47164 7.32445 10.24715 -0.032365 0.029261 -0.007698 +P 10.27856 1.46111 7.34309 0.001654 -0.013708 0.017365 +P 10.25198 7.30945 1.47177 0.000226 0.010457 -0.030591 +P 7.32445 1.47164 10.24715 0.029261 -0.032365 -0.007698 +P 7.30945 10.25198 1.47177 0.010457 0.000226 -0.030591 +P 10.24916 10.24916 4.36583 0.004995 0.004995 -0.009378 +P 10.24013 4.38687 10.2511 -0.010339 0.006204 -0.009834 +P 4.38687 10.24013 10.2511 0.006204 -0.010339 -0.009834 +P 7.31228 7.31228 4.3656 0.001724 0.001724 -0.011753 +P 7.28565 4.39407 7.34566 0.013704 0.000386 -0.004831 +P 4.39407 7.28565 7.34566 0.000386 0.013704 -0.004831 +P 1.57043 1.57043 10.32987 -0.056279 -0.056279 0.004061 +P 1.48451 10.24944 1.48417 -0.031919 0.01975 -0.052387 +P 10.24944 1.48451 1.48417 0.01975 -0.031919 -0.052387 +P 1.51206 7.28932 4.35105 -0.015625 0.033725 0.011586 +P 1.46344 4.39797 7.31612 -0.032927 0.012875 -0.007281 +P 7.28932 1.51206 4.35105 0.033725 -0.015625 0.011586 +P 4.39797 1.46344 7.31612 0.012875 -0.032927 -0.007281 +P 7.30974 4.37423 1.48056 0.018667 0.030598 -0.02767 +P 4.37423 7.30974 1.48056 0.030598 0.018667 -0.02767 +P 10.27507 4.34858 4.35239 -0.031166 -0.003798 0.004583 +P 4.34858 10.27507 4.35239 -0.003798 -0.031166 0.004583 +P 4.30579 4.30579 10.33796 -0.016948 -0.016948 -0.059791 +P 1.46694 1.46694 4.39372 -0.007607 -0.007607 -0.007256 +P 1.46861 4.39997 1.47994 -0.024854 -0.034277 0.018567 +P 4.39997 1.46861 1.47994 -0.034277 -0.024854 0.018567 +P 4.39037 4.39037 4.39262 0.001135 0.001135 0.00583 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.50695507 stress="2.57677 2.82643 -0.00839 2.82643 2.57677 -0.00839 -0.00839 -0.00839 3.14509" pbc="T T T" +In 9.81842 9.81842 7.96538 -0.008349 -0.008349 0.032816 +In 7.74463 7.74463 7.96668 0.035076 0.035076 0.011751 +In 0.13639 0.13639 8.90654 -0.017408 -0.017408 0.007275 +In 0.03372 8.77276 0.03975 -0.028509 0.006351 -0.031654 +In 8.77276 0.03372 0.03975 0.006351 -0.028509 -0.031654 +In 0.08681 8.78893 5.77533 -0.024607 0.017459 0.022114 +In 0.00876 5.84732 8.80345 -0.015629 0.013212 0.01815 +In 8.78893 0.08681 5.77533 0.017459 -0.024607 0.022114 +In 8.78751 5.82311 0.03942 0.026222 0.025949 -0.034906 +In 5.84732 0.00876 8.80345 0.013212 -0.015629 0.01815 +In 5.82311 8.78751 0.03942 0.025949 0.026222 -0.034906 +In 8.77068 5.76961 5.77713 0.008482 0.015672 0.009129 +In 5.76961 8.77068 5.77713 0.015672 0.008482 0.009129 +In 5.72933 5.72933 8.89758 -0.028586 -0.028586 0.034241 +In 2.92825 8.78397 8.7659 0.00258 0.011487 0.012166 +In 8.78397 2.92825 8.7659 0.011487 0.00258 0.012166 +In 8.78064 8.78064 2.90785 0.007217 0.007217 0.003739 +In 2.95472 11.69886 0.03018 0.019143 0.005332 -0.011797 +In 11.69886 2.95472 0.03018 0.005332 0.019143 -0.011797 +In 0.00807 0.00807 2.91684 -0.003196 -0.003196 0.014516 +In 2.92386 0.01104 5.86332 0.004362 -0.01755 -0.015212 +In 0.01104 2.92386 5.86332 -0.01755 0.004362 -0.015212 +In 2.90091 5.87568 0.02746 0.009804 -0.050823 -0.038456 +In 0.00634 5.85284 2.91842 -0.02303 0.007325 0.043247 +In 5.87568 2.90091 0.02746 -0.050823 0.009804 -0.038456 +In 5.85284 0.00634 2.91842 0.007325 -0.02303 0.043247 +In 2.9338 5.84751 5.86093 0.001726 0.013034 -0.003092 +In 5.84751 2.9338 5.86093 0.013034 0.001726 -0.003092 +In 5.84758 5.84758 2.91617 -0.001015 -0.001015 0.014934 +In 2.93891 2.93891 8.74159 -0.028161 -0.028161 -0.004907 +In 2.93221 8.77937 2.90863 -0.017322 0.027505 0.001801 +In 8.77937 2.93221 2.90863 0.027505 -0.017322 0.001801 +In 2.92815 2.92815 2.93265 0.006496 0.006496 0.029203 +P 10.35611 10.35611 10.38472 -0.016962 -0.016962 -0.024847 +P 10.32762 7.23499 7.20037 -0.017087 0.02483 0.039574 +P 7.23499 10.32762 7.20037 0.02483 -0.017087 0.039574 +P 7.20826 7.20826 10.38436 0.041655 0.041655 -0.003728 +P 1.45979 10.27902 7.34404 -0.001163 -0.006643 0.013679 +P 1.46974 7.32606 10.2473 -0.023963 0.023154 -0.018176 +P 10.27902 1.45979 7.34404 -0.006643 -0.001163 0.013679 +P 10.25225 7.30995 1.47005 -0.005026 0.009646 -0.024849 +P 7.32606 1.46974 10.2473 0.023154 -0.023963 -0.018176 +P 7.30995 10.25225 1.47005 0.009646 -0.005026 -0.024849 +P 10.24966 10.24966 4.36622 -0.002536 -0.002536 -0.016773 +P 10.24008 4.38753 10.25127 -0.015603 0.004216 -0.018259 +P 4.38753 10.24008 10.25127 0.004216 -0.015603 -0.018259 +P 7.31246 7.31246 4.36592 0.001733 0.001733 -0.020223 +P 7.28641 4.39479 7.34576 0.014035 -0.010848 -0.008724 +P 4.39479 7.28641 7.34576 -0.010848 0.014035 -0.008724 +P 1.56681 1.56681 10.33139 -0.044254 -0.044254 -0.024787 +P 1.481 10.25201 1.47984 0.005104 -0.012141 -0.019966 +P 10.25201 1.481 1.47984 -0.012141 0.005104 -0.019966 +P 1.50955 7.29047 4.35372 0.010461 0.035954 -0.010257 +P 1.45999 4.40052 7.31424 0.006721 -0.018486 0.023633 +P 7.29047 1.50955 4.35372 0.035954 0.010461 -0.010257 +P 4.40052 1.45999 7.31424 -0.018486 0.006721 0.023633 +P 7.31047 4.37687 1.47771 0.016198 0.014994 -0.006251 +P 4.37687 7.31047 1.47771 0.014994 0.016198 -0.006251 +P 10.274 4.34954 4.35391 -0.029623 -0.008636 0.001158 +P 4.34954 10.274 4.35391 -0.008636 -0.029623 0.001158 +P 4.30346 4.30346 10.33175 0.049633 0.049633 0.019556 +P 1.46699 1.46699 4.39312 -0.011432 -0.011432 0.001998 +P 1.46763 4.39836 1.48159 -0.022708 -0.021917 0.017571 +P 4.39836 1.46763 1.48159 -0.021917 -0.022708 0.017571 +P 4.38994 4.38994 4.39309 0.01045 0.01045 0.003988 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51083337 stress="2.58037 2.92823 0.01945 2.92823 2.58037 0.01945 0.01945 0.01945 3.14419" pbc="T T T" +In 9.81798 9.81798 7.96719 -0.0017 -0.0017 0.021626 +In 7.74692 7.74692 7.96757 0.015792 0.015792 0.014013 +In 0.13441 0.13441 8.90624 -0.016106 -0.016106 -0.004992 +In 0.03158 8.77298 0.03732 -0.016669 0.008633 -0.015231 +In 8.77298 0.03158 0.03732 0.008633 -0.016669 -0.015231 +In 0.08475 8.79019 5.77769 -0.015528 0.011692 0.011485 +In 0.00761 5.84853 8.80437 -0.00761 0.003658 0.010136 +In 8.79019 0.08475 5.77769 0.011692 -0.015528 0.011485 +In 8.78897 5.82533 0.03693 0.017749 0.012147 -0.019684 +In 5.84853 0.00761 8.80437 0.003658 -0.00761 0.010136 +In 5.82533 8.78897 0.03693 0.012147 0.017749 -0.019684 +In 8.77071 5.77119 5.77886 0.007524 0.016805 0.001868 +In 5.77119 8.77071 5.77886 0.016805 0.007524 0.001868 +In 5.72939 5.72939 8.89807 -0.000773 -0.000773 0.013841 +In 2.92837 8.78437 8.76624 -0.001119 0.007003 0.006012 +In 8.78437 2.92837 8.76624 0.007003 -0.001119 0.006012 +In 8.78103 8.78103 2.90737 0.003905 0.003905 -0.004283 +In 2.95615 11.69936 0.02919 0.007154 -0.003867 -0.011094 +In 11.69936 2.95615 0.02919 -0.003867 0.007154 -0.011094 +In 0.00797 0.00797 2.91752 -0.001904 -0.001904 -0.007462 +In 2.92362 0.01036 5.86307 0.005582 -0.017598 -0.011212 +In 0.01036 2.92362 5.86307 -0.017598 0.005582 -0.011212 +In 2.8998 5.87401 0.02657 0.007 -0.031481 -0.022751 +In 0.00478 5.85387 2.92067 -0.018046 0.007873 0.031819 +In 5.87401 2.8998 0.02657 -0.031481 0.007 -0.022751 +In 5.85387 0.00478 2.92067 0.007873 -0.018046 0.031819 +In 2.93423 5.84838 5.86125 -0.011646 0.009839 -0.005007 +In 5.84838 2.93423 5.86125 0.009839 -0.011646 -0.005007 +In 5.84752 5.84752 2.91674 0.000469 0.000469 -0.001708 +In 2.93672 2.93672 8.74249 -0.018124 -0.018124 0.007842 +In 2.93138 8.78092 2.90792 -0.012801 0.015927 -0.016576 +In 8.78092 2.93138 2.90792 0.015927 -0.012801 -0.016576 +In 2.92852 2.92852 2.93488 0.001858 0.001858 0.020509 +P 10.35522 10.35522 10.38343 -0.018478 -0.018478 -0.015481 +P 10.32641 7.237 7.2036 -0.01273 0.013071 0.023742 +P 7.237 10.32641 7.2036 0.013071 -0.01273 0.023742 +P 7.21137 7.21137 10.38419 0.026731 0.026731 -0.023948 +P 1.45927 10.27878 7.3452 0.004375 -0.002483 0.006999 +P 1.46764 7.32802 10.24625 -0.003431 0.004157 -0.008143 +P 10.27878 1.45927 7.3452 -0.002483 0.004375 0.006999 +P 10.25204 7.31071 1.46795 0.001778 0.005643 -0.006237 +P 7.32802 1.46764 10.24625 0.004157 -0.003431 -0.008143 +P 7.31071 10.25204 1.46795 0.005643 0.001778 -0.006237 +P 10.24967 10.24967 4.36534 -0.004765 -0.004765 -0.009202 +P 10.23912 4.38802 10.25021 -0.005704 0.002314 -0.012853 +P 4.38802 10.23912 10.25021 0.002314 -0.005704 -0.012853 +P 7.31263 7.31263 4.3648 0.005484 0.005484 -0.008191 +P 7.28752 4.39438 7.34526 0.005339 -0.003154 0.004078 +P 4.39438 7.28752 7.34526 -0.003154 0.005339 0.004078 +P 1.56289 1.56289 10.33042 -0.018123 -0.018123 -0.015356 +P 1.48011 10.25216 1.47714 0.004103 -0.010109 -0.011959 +P 10.25216 1.48011 1.47714 -0.010109 0.004103 -0.011959 +P 1.50932 7.29305 4.35401 0.004117 0.024838 -0.001745 +P 1.45922 4.40027 7.31503 0.007867 -0.010486 0.01828 +P 7.29305 1.50932 4.35401 0.024838 0.004117 -0.001745 +P 4.40027 1.45922 7.31503 -0.010486 0.007867 0.01828 +P 7.3117 4.37869 1.47636 0.010893 -0.002836 -0.007502 +P 4.37869 7.3117 1.47636 -0.002836 0.010893 -0.007502 +P 10.27184 4.34935 4.3545 -0.017467 -0.002222 0.007072 +P 4.34935 10.27184 4.3545 -0.002222 -0.017467 0.007072 +P 4.30568 4.30568 10.3308 0.014144 0.014144 0.017425 +P 1.46632 1.46632 4.39304 -0.007627 -0.007627 0.009488 +P 1.46591 4.39648 1.48322 -0.011446 0.000908 0.01687 +P 4.39648 1.46591 1.48322 0.000908 -0.011446 0.01687 +P 4.39043 4.39043 4.39349 0.009662 0.009662 0.009136 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51247359 stress="2.59027 3.04946 0.05355 3.04946 2.59027 0.05355 0.05355 0.05355 3.14877" pbc="T T T" +In 9.81745 9.81745 7.96934 0.006293 0.006293 0.008199 +In 7.74965 7.74965 7.96863 -0.007269 -0.007269 0.016644 +In 0.13204 0.13204 8.90589 -0.014439 -0.014439 -0.019706 +In 0.02902 8.77325 0.03443 -0.002594 0.011353 0.004403 +In 8.77325 0.02902 0.03443 0.011353 -0.002594 0.004403 +In 0.0823 8.79171 5.7805 -0.004756 0.004898 -0.001334 +In 0.00624 5.84997 8.80547 0.001875 -0.007761 0.000692 +In 8.79171 0.0823 5.7805 0.004898 -0.004756 -0.001334 +In 8.7907 5.82797 0.03398 0.00776 -0.004272 -0.001706 +In 5.84997 0.00624 8.80547 -0.007761 0.001875 0.000692 +In 5.82797 8.7907 0.03398 -0.004272 0.00776 -0.001706 +In 8.77075 5.77308 5.78092 0.006458 0.018112 -0.006937 +In 5.77308 8.77075 5.78092 0.018112 0.006458 -0.006937 +In 5.72946 5.72946 8.89866 0.032226 0.032226 -0.010573 +In 2.92851 8.78484 8.76665 -0.005546 0.00171 -0.001228 +In 8.78484 2.92851 8.76665 0.00171 -0.005546 -0.001228 +In 8.78149 8.78149 2.9068 -9.0e-6 -9.0e-6 -0.013757 +In 2.95785 11.69995 0.028 -0.007218 -0.014796 -0.010366 +In 11.69995 2.95785 0.028 -0.014796 -0.007218 -0.010366 +In 0.00785 0.00785 2.91834 -0.000411 -0.000411 -0.033545 +In 2.92333 0.00956 5.86279 0.00708 -0.017774 -0.006549 +In 0.00956 2.92333 5.86279 -0.017774 0.00708 -0.006549 +In 2.89848 5.87203 0.02552 0.003881 -0.008863 -0.004362 +In 0.00291 5.8551 2.92335 -0.012196 0.008472 0.018446 +In 5.87203 2.89848 0.02552 -0.008863 0.003881 -0.004362 +In 5.8551 0.00291 2.92335 0.008472 -0.012196 0.018446 +In 2.93474 5.84941 5.86164 -0.027526 0.006089 -0.007406 +In 5.84941 2.93474 5.86164 0.006089 -0.027526 -0.007406 +In 5.84744 5.84744 2.91742 0.002262 0.002262 -0.021394 +In 2.9341 2.9341 8.74356 -0.006404 -0.006404 0.022434 +In 2.93039 8.78276 2.90708 -0.007576 0.002327 -0.038338 +In 8.78276 2.93039 2.90708 0.002327 -0.007576 -0.038338 +In 2.92895 2.92895 2.93755 -0.003663 -0.003663 0.010045 +P 10.35415 10.35415 10.38189 -0.020259 -0.020259 -0.004108 +P 10.32496 7.23939 7.20746 -0.007349 -0.001097 0.004793 +P 7.23939 10.32496 7.20746 -0.001097 -0.007349 0.004793 +P 7.21507 7.21507 10.38399 0.009095 0.009095 -0.047867 +P 1.45865 10.27849 7.34657 0.011006 0.002428 -0.000983 +P 1.46513 7.33035 10.245 0.020987 -0.01836 0.003569 +P 10.27849 1.45865 7.34657 0.002428 0.011006 -0.000983 +P 10.25179 7.31162 1.46545 0.009863 0.000921 0.016041 +P 7.33035 1.46513 10.245 -0.01836 0.020987 0.003569 +P 7.31162 10.25179 1.46545 0.000921 0.009863 0.016041 +P 10.2497 10.2497 4.36428 -0.007441 -0.007441 -0.000133 +P 10.23798 4.38859 10.24896 0.006101 5.1e-5 -0.00638 +P 4.38859 10.23798 10.24896 5.1e-5 0.006101 -0.00638 +P 7.31282 7.31282 4.36347 0.009973 0.009973 0.00617 +P 7.28884 4.39389 7.34467 -0.004956 0.005961 0.019294 +P 4.39389 7.28884 7.34467 0.005961 -0.004956 0.019294 +P 1.55821 1.55821 10.32925 0.013152 0.013152 -0.003686 +P 1.47904 10.25233 1.47393 0.002961 -0.007695 -0.002374 +P 10.25233 1.47904 1.47393 -0.007695 0.002961 -0.002374 +P 1.50904 7.29611 4.35436 -0.003458 0.011564 0.008367 +P 1.4583 4.39997 7.31597 0.009229 -0.001015 0.01195 +P 7.29611 1.50904 4.35436 0.011564 -0.003458 0.008367 +P 4.39997 1.4583 7.31597 -0.001015 0.009229 0.01195 +P 7.31317 4.38085 1.47474 0.004603 -0.023848 -0.008833 +P 4.38085 7.31317 1.47474 -0.023848 0.004603 -0.008833 +P 10.26926 4.34911 4.35521 -0.002993 0.005435 0.014138 +P 4.34911 10.26926 4.35521 0.005435 -0.002993 0.014138 +P 4.30831 4.30831 10.32968 -0.028168 -0.028168 0.015629 +P 1.46552 1.46552 4.39294 -0.00306 -0.00306 0.018411 +P 1.46387 4.39424 1.48517 0.001985 0.027925 0.016078 +P 4.39424 1.46387 1.48517 0.027925 0.001985 0.016078 +P 4.391 4.391 4.39397 0.008737 0.008737 0.015284 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51394698 stress="2.56411 2.87323 0.01786 2.87323 2.56411 0.01786 0.01786 0.01786 3.21794" pbc="T T T" +In 9.81772 9.81772 7.97081 0.000981 0.000981 -0.013423 +In 7.75019 7.75019 7.9703 0.002282 0.002282 -0.015155 +In 0.13002 0.13002 8.90427 0.001637 0.001637 -0.007847 +In 0.02781 8.7742 0.03361 0.008816 -0.005155 0.002675 +In 8.7742 0.02781 0.03361 -0.005155 0.008816 0.002675 +In 0.08098 8.79267 5.78151 -0.001998 0.004185 0.000159 +In 0.00583 5.84996 8.80596 0.009211 -0.005747 -0.0051 +In 8.79267 0.08098 5.78151 0.004185 -0.001998 0.000159 +In 8.79197 5.8287 0.03268 -0.001455 -0.003576 0.003168 +In 5.84996 0.00583 8.80596 -0.005747 0.009211 -0.0051 +In 5.8287 8.79197 0.03268 -0.003576 -0.001455 0.003168 +In 8.77125 5.77519 5.78122 -0.004202 0.007827 0.001391 +In 5.77519 8.77125 5.78122 0.007827 -0.004202 0.001391 +In 5.73191 5.73191 8.8981 -0.004211 -0.004211 0.007449 +In 2.92815 8.78516 8.76672 -0.001788 -0.004915 -0.001796 +In 8.78516 2.92815 8.76672 -0.004915 -0.001788 -0.001796 +In 8.78167 8.78167 2.90554 -0.001799 -0.001799 -0.008822 +In 2.95799 11.69907 0.02675 0.001446 0.001069 0.001666 +In 11.69907 2.95799 0.02675 0.001069 0.001446 0.001666 +In 0.00777 0.00777 2.91614 0.000474 0.000474 -0.016814 +In 2.92375 0.00791 5.86218 0.01001 -0.002533 0.004931 +In 0.00791 2.92375 5.86218 -0.002533 0.01001 0.004931 +In 2.89825 5.87058 0.02477 0.000286 -0.004121 0.005315 +In 0.00126 5.85622 2.9258 -0.001525 0.004333 0.015323 +In 5.87058 2.89825 0.02477 -0.004121 0.000286 0.005315 +In 5.85622 0.00126 2.9258 0.004333 -0.001525 0.015323 +In 2.93287 5.85027 5.86124 -0.013749 0.004694 0.002759 +In 5.85027 2.93287 5.86124 0.004694 -0.013749 0.002759 +In 5.84758 5.84758 2.91608 0.003978 0.003978 -0.016708 +In 2.93258 2.93258 8.74567 0.002901 0.002901 0.006186 +In 2.92943 8.78367 2.90386 0.000887 -0.001412 -0.012172 +In 8.78367 2.92943 2.90386 -0.001412 0.000887 -0.012172 +In 2.92885 2.92885 2.93936 -0.000777 -0.000777 0.005307 +P 10.35221 10.35221 10.38097 -0.014346 -0.014346 0.009891 +P 10.32384 7.24026 7.20934 -0.000836 -0.003466 0.000678 +P 7.24026 10.32384 7.20934 -0.003466 -0.000836 0.000678 +P 7.21721 7.21721 10.38032 0.006359 0.006359 0.005741 +P 1.45923 10.27856 7.34704 0.007267 -0.000777 -0.006128 +P 1.46571 7.32989 10.24477 0.011375 -0.011238 0.009318 +P 10.27856 1.45923 7.34704 -0.000777 0.007267 -0.006128 +P 10.25243 7.31204 1.46567 0.005501 -0.001428 0.010708 +P 7.32989 1.46571 10.24477 -0.011238 0.011375 0.009318 +P 7.31204 10.25243 1.46567 -0.001428 0.005501 0.010708 +P 10.24914 10.24914 4.36386 0.000482 0.000482 -0.006659 +P 10.23798 4.38883 10.24799 0.004914 -0.002651 -0.002072 +P 4.38883 10.23798 10.24799 -0.002651 0.004914 -0.002072 +P 7.31365 7.31365 4.36341 0.004493 0.004493 -0.003404 +P 7.28899 4.39414 7.34588 -0.00103 0.003115 0.002385 +P 4.39414 7.28899 7.34588 0.003115 -0.00103 0.002385 +P 1.55735 1.55735 10.32851 -0.002628 -0.002628 0.004308 +P 1.47885 10.25182 1.47248 -0.002844 0.004014 -0.006849 +P 10.25182 1.47885 1.47248 0.004014 -0.002844 -0.006849 +P 1.50868 7.2982 4.35513 -0.004818 0.012376 0.000251 +P 1.45862 4.39978 7.31725 0.000921 -0.004577 0.001753 +P 7.2982 1.50868 4.35513 0.012376 -0.004818 0.000251 +P 4.39978 1.45862 7.31725 -0.004577 0.000921 0.001753 +P 7.3141 4.37991 1.47344 -0.003094 -0.009095 -0.014852 +P 4.37991 7.3141 1.47344 -0.009095 -0.003094 -0.014852 +P 10.26802 4.34943 4.35655 -0.00971 0.000357 -0.002233 +P 4.34943 10.26802 4.35655 0.000357 -0.00971 -0.002233 +P 4.30724 4.30724 10.33041 -0.004422 -0.004422 -0.008324 +P 1.46497 1.46497 4.39428 -0.006685 -0.006685 0.008575 +P 1.46321 4.39545 1.48715 -0.005565 0.0161 0.00873 +P 4.39545 1.46321 1.48715 0.0161 -0.005565 0.00873 +P 4.39189 4.39189 4.39531 0.005886 0.005886 0.009679 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51406374 stress="2.55572 2.81329 0.0056 2.81329 2.55572 0.0056 0.0056 0.0056 3.24288" pbc="T T T" +In 9.81781 9.81781 7.97132 -0.000774 -0.000774 -0.020962 +In 7.75037 7.75037 7.97088 0.005836 0.005836 -0.026197 +In 0.12931 0.12931 8.90371 0.007126 0.007126 -0.003823 +In 0.02739 8.77454 0.03333 0.01265 -0.010804 0.001968 +In 8.77454 0.02739 0.03333 -0.010804 0.01265 0.001968 +In 0.08052 8.79301 5.78186 -0.001119 0.004062 0.000742 +In 0.00569 5.84995 8.80612 0.011654 -0.005033 -0.006974 +In 8.79301 0.08052 5.78186 0.004062 -0.001119 0.000742 +In 8.79241 5.82895 0.03222 -0.004544 -0.003292 0.004778 +In 5.84995 0.00569 8.80612 -0.005033 0.011654 -0.006974 +In 5.82895 8.79241 0.03222 -0.003292 -0.004544 0.004778 +In 8.77142 5.77592 5.78132 -0.007895 0.004351 0.004253 +In 5.77592 8.77142 5.78132 0.004351 -0.007895 0.004253 +In 5.73276 5.73276 8.8979 -0.016777 -0.016777 0.013586 +In 2.92802 8.78527 8.76674 -0.000707 -0.007065 -0.001972 +In 8.78527 2.92802 8.76674 -0.007065 -0.000707 -0.001972 +In 8.78174 8.78174 2.90511 -0.002391 -0.002391 -0.007257 +In 2.95804 11.69877 0.02631 0.004415 0.006483 0.005745 +In 11.69877 2.95804 0.02631 0.006483 0.004415 0.005745 +In 0.00774 0.00774 2.91538 0.000781 0.000781 -0.011084 +In 2.9239 0.00733 5.86197 0.010956 0.002635 0.00889 +In 0.00733 2.9239 5.86197 0.002635 0.010956 0.00889 +In 2.89817 5.87008 0.02451 -0.000999 -0.002471 0.008648 +In 0.00068 5.85661 2.92665 0.002067 0.002983 0.014313 +In 5.87008 2.89817 0.02451 -0.002471 -0.000999 0.008648 +In 5.85661 0.00068 2.92665 0.002983 0.002067 0.014313 +In 2.93222 5.85057 5.8611 -0.008951 0.004232 0.006307 +In 5.85057 2.93222 5.8611 0.004232 -0.008951 0.006307 +In 5.84763 5.84763 2.91562 0.004615 0.004615 -0.015245 +In 2.93206 2.93206 8.7464 0.006043 0.006043 0.000607 +In 2.92909 8.78398 2.90275 0.003804 -0.002718 -0.003136 +In 8.78398 2.92909 2.90275 -0.002718 0.003804 -0.003136 +In 2.92881 2.92881 2.93999 0.000173 0.000173 0.003945 +P 10.35153 10.35153 10.38065 -0.012278 -0.012278 0.01477 +P 10.32345 7.24056 7.21 0.001459 -0.004269 -0.000755 +P 7.24056 10.32345 7.21 -0.004269 0.001459 -0.000755 +P 7.21796 7.21796 10.37904 0.005371 0.005371 0.024598 +P 1.45943 10.27858 7.34721 0.005974 -0.001889 -0.00792 +P 1.46591 7.32974 10.2447 0.008063 -0.008777 0.011312 +P 10.27858 1.45943 7.34721 -0.001889 0.005974 -0.00792 +P 10.25265 7.31219 1.46574 0.004008 -0.002255 0.008873 +P 7.32974 1.46591 10.2447 -0.008777 0.008063 0.011312 +P 7.31219 10.25265 1.46574 -0.002255 0.004008 0.008873 +P 10.24895 10.24895 4.36371 0.003221 0.003221 -0.00891 +P 10.23798 4.38891 10.24765 0.004493 -0.0036 -0.000588 +P 4.38891 10.23798 10.24765 -0.0036 0.004493 -0.000588 +P 7.31394 7.31394 4.36339 0.002592 0.002592 -0.006725 +P 7.28905 4.39423 7.34631 0.000316 0.002105 -0.003484 +P 4.39423 7.28905 7.34631 0.002105 0.000316 -0.003484 +P 1.55705 1.55705 10.32825 -0.008125 -0.008125 0.007124 +P 1.47878 10.25164 1.47198 -0.004873 0.008101 -0.008427 +P 10.25164 1.47878 1.47198 0.008101 -0.004873 -0.008427 +P 1.50855 7.29892 4.3554 -0.005284 0.012689 -0.002561 +P 1.45874 4.39971 7.31769 -0.001931 -0.005802 -0.001778 +P 7.29892 1.50855 4.3554 0.012689 -0.005284 -0.002561 +P 4.39971 1.45874 7.31769 -0.005802 -0.001931 -0.001778 +P 7.31442 4.37959 1.47299 -0.005774 -0.003982 -0.016946 +P 4.37959 7.31442 1.47299 -0.003982 -0.005774 -0.016946 +P 10.26758 4.34954 4.35701 -0.01206 -0.0014 -0.007908 +P 4.34954 10.26758 4.35701 -0.0014 -0.01206 -0.007908 +P 4.30687 4.30687 10.33066 0.003737 0.003737 -0.01657 +P 1.46478 1.46478 4.39475 -0.007941 -0.007941 0.00518 +P 1.46298 4.39586 1.48784 -0.008158 0.012029 0.006223 +P 4.39586 1.46298 1.48784 0.012029 -0.008158 0.006223 +P 4.3922 4.3922 4.39577 0.004912 0.004912 0.007762 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.98761076 stress="5.37872 7.5326 8.02727 7.5326 5.37872 8.02726 8.02727 8.02726 3.53985" pbc="T T T" +In 9.75568 9.75568 7.97524 -0.122248 -0.122248 -0.464624 +In 10.44323 10.44323 10.41672 0.173178 0.173178 0.429618 +In 10.24976 6.9655 7.14555 -0.048856 -0.036989 -0.019254 +In 6.9655 10.24976 7.14555 -0.036989 -0.048856 -0.019254 +In 7.29976 7.29976 10.25094 -0.056826 -0.056826 -0.04988 +In 1.51098 10.3215 7.38084 -0.069928 -0.012292 -0.004875 +In 1.47105 7.34782 10.24069 -0.018408 -0.041493 0.022208 +In 10.3215 1.51098 7.38084 -0.012292 -0.069928 -0.004875 +In 10.25286 7.32945 1.47927 0.021757 -0.044462 -0.024963 +In 7.34782 1.47105 10.24069 -0.041493 -0.018408 0.022208 +In 7.32945 10.25286 1.47927 -0.044462 0.021757 -0.024963 +In 10.23284 10.23284 4.39851 0.121922 0.121922 0.030257 +In 10.22935 4.37034 10.25634 0.149109 0.194852 0.153978 +In 4.37034 10.22935 10.25634 0.194852 0.149109 0.153978 +In 7.29602 7.29602 4.37175 0.174198 0.174198 0.15236 +In 7.26077 4.36769 7.32059 0.163778 0.216366 0.188125 +In 4.36769 7.26077 7.32059 0.216366 0.163778 0.188125 +In 1.63887 1.63887 10.31122 -0.07602 -0.07602 -0.005571 +In 1.51006 10.27153 1.50035 -0.054516 -0.049164 -0.054618 +In 10.27153 1.51006 1.50035 -0.049164 -0.054516 -0.054618 +In 1.45706 7.3302 4.42528 -0.015383 -0.02564 -0.009735 +In 1.48592 4.36154 7.3137 -0.024493 0.281248 -0.016712 +In 7.3302 1.45706 4.42528 -0.02564 -0.015383 -0.009735 +In 4.36154 1.48592 7.3137 0.281248 -0.024493 -0.016712 +In 7.3151 4.40081 1.45757 -0.031222 0.01672 -0.059367 +In 4.40081 7.3151 1.45757 0.01672 -0.031222 -0.059367 +In 10.26142 4.26499 4.27108 0.562916 0.669675 0.515058 +In 4.26499 10.26142 4.27108 0.669675 0.562916 0.515058 +In 4.33445 4.33445 10.24922 0.807594 0.807594 0.71678 +In 1.47011 1.47011 4.39195 0.031165 0.031165 0.101403 +In 1.46199 4.39738 1.46186 0.21826 0.307558 0.25851 +In 4.39738 1.46199 1.46186 0.307558 0.21826 0.25851 +In 4.37723 4.37723 4.37707 0.184578 0.184578 0.171537 +P 7.93062 7.93062 7.91168 0.095654 0.095654 0.006717 +P 0.20555 0.20555 8.88713 -0.03364 -0.03364 -0.012295 +P 0.05819 8.79004 0.05956 -0.040959 0.03463 -0.031156 +P 8.79004 0.05819 0.05956 0.03463 -0.040959 -0.031156 +P 11.6703 8.80452 5.96093 0.00779 0.037348 0.037161 +P 0.02608 5.81335 8.80673 0.019201 0.011019 -0.005335 +P 8.80452 11.6703 5.96093 0.037348 0.00779 0.037161 +P 8.79448 5.8716 0.00318 0.00415 0.017621 0.0275 +P 5.81335 0.02608 8.80673 0.011019 0.019201 -0.005335 +P 5.8716 8.79448 0.00318 0.017621 0.00415 0.0275 +P 8.72639 5.64981 5.67712 0.025898 0.084108 0.081207 +P 5.64981 8.72639 5.67712 0.084108 0.025898 0.081207 +P 5.78307 5.78307 8.81861 0.136475 0.136475 0.037739 +P 2.95009 8.79404 8.79039 -0.108116 -0.181474 -0.172673 +P 8.79404 2.95009 8.79039 -0.181474 -0.108116 -0.172673 +P 8.78658 8.78658 2.93845 -0.105653 -0.105653 0.024176 +P 2.97253 0.02952 0.03234 -0.221702 -0.186817 -0.165672 +P 0.02952 2.97253 0.03234 -0.186817 -0.221702 -0.165672 +P 0.01127 0.01127 2.94037 -0.092061 -0.092061 0.097168 +P 2.94756 0.01766 5.84806 -0.194537 -0.019858 -0.073762 +P 0.01766 2.94756 5.84806 -0.019858 -0.194537 -0.073762 +P 2.9201 5.8579 11.69714 0.011397 0.005347 0.087197 +P 0.00376 5.85774 2.93209 0.061276 0.03888 0.074243 +P 5.8579 2.9201 11.69714 0.005347 0.011397 0.087197 +P 5.85774 0.00376 2.93209 0.03888 0.061276 0.074243 +P 2.93105 5.84996 5.86298 -0.235153 -0.200087 -0.213515 +P 5.84996 2.93105 5.86298 -0.200087 -0.235153 -0.213515 +P 5.85651 5.85651 2.92904 -0.206636 -0.206636 -0.204518 +P 3.03015 3.03015 8.7654 -0.814213 -0.814213 -0.551571 +P 2.94544 8.77966 2.94071 -0.786476 -0.592587 -0.699665 +P 8.77966 2.94544 2.94071 -0.592587 -0.786476 -0.699665 +P 2.93701 2.93701 2.94023 -0.137761 -0.137761 -0.267063 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31858526 stress="5.05698 4.21756 3.53982 4.21756 5.05698 3.53981 3.53982 3.53981 1.81269" pbc="T T T" +In 9.77818 9.77818 7.91448 0.007861 0.007861 -0.050523 +In 10.4577 10.4577 10.42188 0.002851 0.002851 -0.034058 +In 10.24715 6.9672 7.15644 0.008918 -0.024071 -0.001579 +In 6.9672 10.24715 7.15644 -0.024071 0.008918 -0.001579 +In 7.3227 7.3227 10.25712 -0.003201 -0.003201 0.002601 +In 1.50111 10.30631 7.38123 0.010002 0.015693 0.01195 +In 1.47419 7.34375 10.24424 0.000791 -0.013305 -0.007206 +In 10.30631 1.50111 7.38123 0.015693 0.010002 0.01195 +In 10.24813 7.32584 1.48473 -0.000809 -0.008886 0.007594 +In 7.34375 1.47419 10.24424 -0.013305 0.000791 -0.007206 +In 7.32584 10.24813 1.48473 -0.008886 -0.000809 0.007594 +In 10.24163 10.24163 4.40267 -0.002715 -0.002715 -0.008328 +In 10.24272 4.38494 10.27661 0.006301 -0.001646 -0.001584 +In 4.38494 10.24272 10.27661 -0.001646 0.006301 -0.001584 +In 7.30281 7.30281 4.37463 -0.009309 -0.009309 0.005919 +In 7.27365 4.3812 7.328 -0.014488 0.000489 -0.004948 +In 4.3812 7.27365 7.328 0.000489 -0.014488 -0.004948 +In 1.61234 1.61234 10.32698 0.019155 0.019155 0.004187 +In 1.46171 10.27218 1.46868 -0.002279 0.000581 -0.00202 +In 10.27218 1.46171 1.46868 0.000581 -0.002279 -0.00202 +In 1.45422 7.34444 4.42817 0.002743 -0.019214 0.007699 +In 1.47513 4.37989 7.31141 -0.000385 -0.007105 0.000744 +In 7.34444 1.45422 4.42817 -0.019214 0.002743 0.007699 +In 4.37989 1.47513 7.31141 -0.007105 -0.000385 0.000744 +In 7.32115 4.3933 1.45169 -0.00901 -0.002194 -0.006896 +In 4.3933 7.32115 1.45169 -0.002194 -0.00901 -0.006896 +In 10.26527 4.2923 4.28726 -0.002164 -0.008215 -0.000825 +In 4.2923 10.26527 4.28726 -0.008215 -0.002164 -0.000825 +In 4.39589 4.39589 10.26446 0.006665 0.006665 -0.00777 +In 1.47579 1.47579 4.39503 -0.00018 -0.00018 -0.007684 +In 1.47408 4.43704 1.49212 -0.004954 -0.010068 -0.001937 +In 4.43704 1.47408 1.49212 -0.010068 -0.004954 -0.001937 +In 4.38882 4.38882 4.38347 -0.007748 -0.007748 0.006373 +P 7.95607 7.95607 7.92333 -0.002825 -0.002825 0.009213 +P 0.19505 0.19505 8.87932 0.007872 0.007872 0.009865 +P 0.02978 8.7774 0.03883 -0.002102 -0.016166 -0.00291 +P 8.7774 0.02978 0.03883 -0.016166 -0.002102 -0.00291 +P 11.66331 8.80455 5.96594 0.015374 -0.001101 0.005465 +P 0.02403 5.82113 8.81161 0.011463 -0.00855 0.000504 +P 8.80455 11.66331 5.96594 -0.001101 0.015374 0.005465 +P 8.79298 5.87711 0.01026 0.004982 -0.004439 0.011077 +P 5.82113 0.02403 8.81161 -0.00855 0.011463 0.000504 +P 5.87711 8.79298 0.01026 -0.004439 0.004982 0.011077 +P 8.72461 5.66641 5.68756 -0.001546 -0.007353 -0.003762 +P 5.66641 8.72461 5.68756 -0.007353 -0.001546 -0.003762 +P 5.82476 5.82476 8.81485 0.014496 0.014496 0.007675 +P 2.9485 8.78344 8.786 0.005998 0.002744 0.004273 +P 8.78344 2.9485 8.786 0.002744 0.005998 0.004273 +P 8.7819 8.7819 2.94717 -0.003554 -0.003554 -0.000139 +P 2.96114 0.0194 0.04185 0.00496 0.016441 0.012942 +P 0.0194 2.96114 0.04185 0.016441 0.00496 0.012942 +P 0.00088 0.00088 2.95239 0.012886 0.012886 -0.0006 +P 2.9266 0.00514 5.8445 0.004394 0.014207 -0.007415 +P 0.00514 2.9266 5.8445 0.014207 0.004394 -0.007415 +P 2.92343 5.86443 -0.00398 -0.003161 -0.006477 -0.002149 +P 0.00176 5.8768 2.95178 0.005158 -0.00457 -0.001689 +P 5.86443 2.92343 -0.00398 -0.006477 -0.003161 -0.002149 +P 5.8768 0.00176 2.95178 -0.00457 0.005158 -0.001689 +P 2.9146 5.84361 5.84522 0.005008 0.004476 0.015552 +P 5.84361 2.9146 5.84522 0.004476 0.005008 0.015552 +P 5.84355 5.84355 2.90489 0.004414 0.004414 0.004924 +P 2.98349 2.98349 8.76469 -0.000831 -0.000831 -0.019572 +P 2.87523 8.76062 2.88031 -0.000471 -0.002167 -0.003507 +P 8.76062 2.87523 2.88031 -0.002167 -0.000471 -0.003507 +P 2.93132 2.93132 2.91895 0.000338 0.000338 0.019168 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31888599 stress="5.06057 4.24123 3.54704 4.24123 5.06057 3.54704 3.54704 3.54704 1.77469" pbc="T T T" +In 9.7793 9.7793 7.91178 0.013815 0.013815 -0.0473 +In 10.45622 10.45622 10.42054 0.013424 0.013424 -0.047552 +In 10.24696 6.96677 7.15701 0.013328 -0.027108 -0.002906 +In 6.96677 10.24696 7.15701 -0.027108 0.013328 -0.002906 +In 7.32426 7.32426 10.25882 -0.006403 -0.006403 -0.01701 +In 1.50255 10.30619 7.38057 9.9e-5 0.016409 0.022541 +In 1.47465 7.34314 10.24443 0.000118 -0.009206 -0.011911 +In 10.30619 1.50255 7.38057 0.016409 9.9e-5 0.022541 +In 10.24823 7.32526 1.48558 -0.005864 -0.005336 0.005699 +In 7.34314 1.47465 10.24443 -0.009206 0.000118 -0.011911 +In 7.32526 10.24823 1.48558 -0.005336 -0.005864 0.005699 +In 10.24171 10.24171 4.40251 -0.004381 -0.004381 -0.008247 +In 10.24364 4.38487 10.27746 0.001629 -0.002215 -0.003782 +In 4.38487 10.24364 10.27746 -0.002215 0.001629 -0.003782 +In 7.30236 7.30236 4.37458 -0.009043 -0.009043 0.005293 +In 7.27395 4.38148 7.32772 -0.019781 -0.000999 -0.002224 +In 4.38148 7.27395 7.32772 -0.000999 -0.019781 -0.002224 +In 1.61264 1.61264 10.32853 0.024701 0.024701 -0.002796 +In 1.45964 10.27245 1.46669 0.003019 -0.003857 0.006136 +In 10.27245 1.45964 1.46669 -0.003857 0.003019 0.006136 +In 1.45433 7.34412 4.4278 0.005857 -0.013961 0.014161 +In 1.4745 4.37897 7.31147 0.008048 -0.004958 0.002144 +In 7.34412 1.45433 4.4278 -0.013961 0.005857 0.014161 +In 4.37897 1.4745 7.31147 -0.004958 0.008048 0.002144 +In 7.32088 4.39278 1.45145 -0.00492 -0.00162 -0.003014 +In 4.39278 7.32088 1.45145 -0.00162 -0.00492 -0.003014 +In 10.26416 4.29119 4.28656 0.005145 -0.001394 0.007745 +In 4.29119 10.26416 4.28656 -0.001394 0.005145 0.007745 +In 4.39664 4.39664 10.26233 0.004968 0.004968 0.003603 +In 1.47593 1.47593 4.39611 -0.00012 -0.00012 -0.017497 +In 1.47367 4.43843 1.49278 -0.001713 -0.018237 -0.003005 +In 4.43843 1.47367 1.49278 -0.018237 -0.001713 -0.003005 +In 4.38942 4.38942 4.38385 -0.013308 -0.013308 0.004096 +P 7.95777 7.95777 7.92338 -0.013902 -0.013902 0.022312 +P 0.19695 0.19695 8.87919 -0.010605 -0.010605 0.007223 +P 0.02836 8.7766 0.03787 0.00092 -0.018559 -0.002096 +P 8.7766 0.02836 0.03787 -0.018559 0.00092 -0.002096 +P 11.66309 8.80459 5.96631 0.01947 -0.001483 0.003912 +P 0.02479 5.81995 8.81152 0.006385 -0.000318 0.003253 +P 8.80459 11.66309 5.96631 -0.001483 0.01947 0.003912 +P 8.79284 5.87694 0.01071 0.011488 -0.006124 0.012925 +P 5.81995 0.02479 8.81152 -0.000318 0.006385 0.003253 +P 5.87694 8.79284 0.01071 -0.006124 0.011488 0.012925 +P 8.7242 5.66648 5.68735 0.004198 -0.009253 -0.004669 +P 5.66648 8.7242 5.68735 -0.009253 0.004198 -0.004669 +P 5.8259 5.8259 8.8152 0.021325 0.021325 0.003287 +P 2.94937 8.78356 8.78624 0.002185 0.002187 0.006959 +P 8.78356 2.94937 8.78624 0.002187 0.002185 0.006959 +P 8.78146 8.78146 2.94787 -0.000769 -0.000769 -0.004263 +P 2.96067 0.01971 0.04244 0.012346 0.016426 0.016689 +P 0.01971 2.96067 0.04244 0.016426 0.012346 0.016689 +P 0.00078 0.00078 2.95236 0.015193 0.015193 0.001611 +P 2.92684 0.00526 5.84489 0.006477 0.009196 -0.018628 +P 0.00526 2.92684 5.84489 0.009196 0.006477 -0.018628 +P 2.92394 5.86436 -0.00412 -0.004825 -0.012256 -0.004329 +P 0.00136 5.87724 2.95295 0.003142 -0.011071 -0.004431 +P 5.86436 2.92394 -0.00412 -0.012256 -0.004825 -0.004329 +P 5.87724 0.00136 2.95295 -0.011071 0.003142 -0.004431 +P 2.91404 5.84306 5.84572 0.008379 0.008738 0.014855 +P 5.84306 2.91404 5.84572 0.008738 0.008379 0.014855 +P 5.84349 5.84349 2.90428 0.004525 0.004525 0.007342 +P 2.98359 2.98359 8.76496 -0.004645 -0.004645 -0.02041 +P 2.87444 8.76149 2.8796 -0.007291 -0.009315 -0.011413 +P 8.76149 2.87444 2.8796 -0.009315 -0.007291 -0.011413 +P 2.93138 2.93138 2.91896 0.001702 0.001702 0.021087 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3207419 stress="5.01919 4.31174 3.6247 4.31174 5.01919 3.6247 3.6247 3.6247 1.78973" pbc="T T T" +In 9.78229 9.78229 7.90319 -0.000372 -0.000372 -0.049223 +In 10.4554 10.4554 10.4139 0.005477 0.005477 -0.014231 +In 10.24801 6.96348 7.15754 0.001996 -0.008348 -0.002872 +In 6.96348 10.24801 7.15754 -0.008348 0.001996 -0.002872 +In 7.32589 7.32589 10.2596 0.002015 0.002015 0.011981 +In 1.50465 10.30765 7.38185 0.000662 0.012897 0.015551 +In 1.47533 7.34135 10.24352 0.003074 0.002124 -0.005796 +In 10.30765 1.50465 7.38185 0.012897 0.000662 0.015551 +In 10.24779 7.3239 1.48738 -0.004059 0.001596 0.003898 +In 7.34135 1.47533 10.24352 0.002124 0.003074 -0.005796 +In 7.3239 10.24779 1.48738 0.001596 -0.004059 0.003898 +In 10.24139 10.24139 4.40148 0.001596 0.001596 -0.000474 +In 10.24514 4.38454 10.27832 -0.000178 -0.0015 0.004963 +In 4.38454 10.24514 10.27832 -0.0015 -0.000178 0.004963 +In 7.30081 7.30081 4.37504 0.002466 0.002466 0.005668 +In 7.27243 4.38178 7.3271 -0.001599 0.004057 0.009497 +In 4.38178 7.27243 7.3271 0.004057 -0.001599 0.009497 +In 1.61552 1.61552 10.33049 0.009168 0.009168 -0.006778 +In 1.45694 10.27245 1.46441 0.002736 -0.008828 0.003946 +In 10.27245 1.45694 1.46441 -0.008828 0.002736 0.003946 +In 1.45507 7.34228 4.42868 0.007272 -0.001319 0.006796 +In 1.47438 4.37716 7.31176 0.007753 0.003956 -0.004754 +In 7.34228 1.45507 4.42868 -0.001319 0.007272 0.006796 +In 4.37716 1.47438 7.31176 0.003956 0.007753 -0.004754 +In 7.32 4.39188 1.4508 -0.00116 -0.001968 0.000934 +In 4.39188 7.32 1.4508 -0.001968 -0.00116 0.000934 +In 10.26307 4.28944 4.2863 0.004 0.000707 -0.001681 +In 4.28944 10.26307 4.2863 0.000707 0.004 -0.001681 +In 4.39822 4.39822 10.25961 0.00149 0.00149 0.002572 +In 1.47611 1.47611 4.39595 0.002009 0.002009 -0.014623 +In 1.4729 4.43863 1.49343 0.015003 -0.012841 0.008792 +In 4.43863 1.4729 1.49343 -0.012841 0.015003 0.008792 +In 4.38898 4.38898 4.3848 -0.003808 -0.003808 0.006358 +P 7.95885 7.95885 7.92566 0.00142 0.00142 0.00225 +P 0.19866 0.19866 8.87972 0.001415 0.001415 0.01394 +P 0.02639 8.77362 0.03626 -0.00317 0.004845 -0.011157 +P 8.77362 0.02639 0.03626 0.004845 -0.00317 -0.011157 +P 11.6647 8.8045 5.96725 0.012736 0.001765 0.00147 +P 0.02653 5.8182 8.81172 -0.000365 -0.001273 0.002948 +P 8.8045 11.6647 5.96725 0.001765 0.012736 0.00147 +P 8.79376 5.87607 0.01263 0.003459 -0.004241 -0.001137 +P 5.8182 0.02653 8.81172 -0.001273 -0.000365 0.002948 +P 5.87607 8.79376 0.01263 -0.004241 0.003459 -0.001137 +P 8.72401 5.66567 5.68657 0.002414 -0.008535 0.002311 +P 5.66567 8.72401 5.68657 -0.008535 0.002414 0.002311 +P 5.82967 5.82967 8.81604 0.001768 0.001768 -0.004077 +P 2.95085 8.78393 8.78728 -0.000533 -0.003552 0.001978 +P 8.78393 2.95085 8.78728 -0.003552 -0.000533 0.001978 +P 8.78074 8.78074 2.94848 -0.002358 -0.002358 -0.001491 +P 2.96121 0.02179 0.04495 0.003708 -0.001685 0.000205 +P 0.02179 2.96121 0.04495 -0.001685 0.003708 0.000205 +P 0.00215 0.00215 2.95248 0.00059 0.00059 -0.001013 +P 2.92783 0.00636 5.84361 -0.003275 -0.000266 -0.011 +P 0.00636 2.92783 5.84361 -0.000266 -0.003275 -0.011 +P 2.9242 5.86305 -0.00475 -0.00603 -0.015262 -0.003642 +P 0.0011 5.87677 2.9542 0.003303 -0.01414 -0.001532 +P 5.86305 2.9242 -0.00475 -0.015262 -0.00603 -0.003642 +P 5.87677 0.0011 2.9542 -0.01414 0.003303 -0.001532 +P 2.91406 5.84311 5.84791 0.00844 -0.004219 0.004599 +P 5.84311 2.91406 5.84791 -0.004219 0.00844 0.004599 +P 5.84385 5.84385 2.90411 -0.008881 -0.008881 0.007168 +P 2.98327 2.98327 8.76334 0.008257 0.008257 -0.005351 +P 2.87258 8.76183 2.87744 -0.008221 -0.016834 -0.001787 +P 8.76183 2.87258 2.87744 -0.016834 -0.008221 -0.001787 +P 2.93163 2.93163 2.92104 0.002642 0.002642 0.002262 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32108603 stress="4.99598 4.35053 3.6685 4.35053 4.99598 3.6685 3.6685 3.6685 1.79775" pbc="T T T" +In 9.78395 9.78395 7.89839 -0.008405 -0.008405 -0.049861 +In 10.45494 10.45494 10.41019 0.001066 0.001066 0.004243 +In 10.24859 6.96164 7.15784 -0.004258 0.002132 -0.002957 +In 6.96164 10.24859 7.15784 0.002132 -0.004258 -0.002957 +In 7.3268 7.3268 10.26004 0.006654 0.006654 0.028157 +In 1.50582 10.30846 7.38257 0.000801 0.010997 0.011821 +In 1.47571 7.34035 10.24301 0.004634 0.008571 -0.002416 +In 10.30846 1.50582 7.38257 0.010997 0.000801 0.011821 +In 10.24755 7.32314 1.48838 -0.003076 0.005588 0.002749 +In 7.34035 1.47571 10.24301 0.008571 0.004634 -0.002416 +In 7.32314 10.24755 1.48838 0.005588 -0.003076 0.002749 +In 10.24121 10.24121 4.4009 0.004907 0.004907 0.003786 +In 10.24598 4.38436 10.2788 -0.00121 -0.001112 0.009825 +In 4.38436 10.24598 10.2788 -0.001112 -0.00121 0.009825 +In 7.29995 7.29995 4.37529 0.00898 0.00898 0.005912 +In 7.27158 4.38195 7.32675 0.008485 0.006909 0.016139 +In 4.38195 7.27158 7.32675 0.006909 0.008485 0.016139 +In 1.61713 1.61713 10.33159 0.000506 0.000506 -0.009201 +In 1.45543 10.27245 1.46313 0.002684 -0.011606 0.002803 +In 10.27245 1.45543 1.46313 -0.011606 0.002684 0.002803 +In 1.45548 7.34125 4.42916 0.008002 0.005806 0.00278 +In 1.47431 4.37614 7.31192 0.007673 0.009049 -0.00863 +In 7.34125 1.45548 4.42916 0.005806 0.008002 0.00278 +In 4.37614 1.47431 7.31192 0.009049 0.007673 -0.00863 +In 7.31951 4.39137 1.45044 0.000995 -0.002052 0.003168 +In 4.39137 7.31951 1.45044 -0.002052 0.000995 0.003168 +In 10.26245 4.28847 4.28616 0.0035 0.001991 -0.006853 +In 4.28847 10.26245 4.28616 0.001991 0.0035 -0.006853 +In 4.3991 4.3991 10.25808 -0.000462 -0.000462 0.002165 +In 1.47622 1.47622 4.39586 0.003196 0.003196 -0.013237 +In 1.47247 4.43874 1.4938 0.024405 -0.009963 0.015336 +In 4.43874 1.47247 1.4938 -0.009963 0.024405 0.015336 +In 4.38873 4.38873 4.38534 0.001362 0.001362 0.007582 +P 7.95945 7.95945 7.92694 0.009962 0.009962 -0.008998 +P 0.19961 0.19961 8.88001 0.00804 0.00804 0.017662 +P 0.02528 8.77196 0.03537 -0.005381 0.017777 -0.016184 +P 8.77196 0.02528 0.03537 0.017777 -0.005381 -0.016184 +P 11.6656 8.80445 5.96777 0.009099 0.003492 3.1e-5 +P 0.0275 5.81723 8.81183 -0.004145 -0.001804 0.002771 +P 8.80445 11.6656 5.96777 0.003492 0.009099 3.1e-5 +P 8.79428 5.87559 0.01371 -0.001012 -0.003234 -0.008974 +P 5.81723 0.0275 8.81183 -0.001804 -0.004145 0.002771 +P 5.87559 8.79428 0.01371 -0.003234 -0.001012 -0.008974 +P 8.72391 5.66522 5.68614 0.001444 -0.008129 0.006202 +P 5.66522 8.72391 5.68614 -0.008129 0.001444 0.006202 +P 5.83177 5.83177 8.8165 -0.009146 -0.009146 -0.008305 +P 2.95167 8.78414 8.78786 -0.002075 -0.006751 -0.000762 +P 8.78414 2.95167 8.78786 -0.006751 -0.002075 -0.000762 +P 8.78034 8.78034 2.94882 -0.003245 -0.003245 4.3e-5 +P 2.96152 0.02294 0.04635 -0.001188 -0.011836 -0.009003 +P 0.02294 2.96152 0.04635 -0.011836 -0.001188 -0.009003 +P 0.00291 0.00291 2.95254 -0.007552 -0.007552 -0.002508 +P 2.92838 0.00697 5.84289 -0.008692 -0.005556 -0.00679 +P 0.00697 2.92838 5.84289 -0.005556 -0.008692 -0.00679 +P 2.92434 5.86231 -0.00511 -0.006689 -0.016989 -0.003267 +P 0.00095 5.87651 2.95489 0.003377 -0.015877 0.000119 +P 5.86231 2.92434 -0.00511 -0.016989 -0.006689 -0.003267 +P 5.87651 0.00095 2.95489 -0.015877 0.003377 0.000119 +P 2.91407 5.84314 5.84914 0.008417 -0.011478 -0.001114 +P 5.84314 2.91407 5.84914 -0.011478 0.008417 -0.001114 +P 5.84405 5.84405 2.90401 -0.016363 -0.016363 0.007015 +P 2.9831 2.9831 8.76243 0.015412 0.015412 0.003082 +P 2.87154 8.76202 2.87623 -0.008747 -0.021033 0.003565 +P 8.76202 2.87154 2.87623 -0.021033 -0.008747 0.003565 +P 2.93177 2.93177 2.92221 0.003155 0.003155 -0.008254 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32237331 stress="4.99919 4.22822 3.51524 4.22822 4.99919 3.51524 3.51524 3.51524 1.68489" pbc="T T T" +In 9.78517 9.78517 7.88676 0.006538 0.006538 -0.005142 +In 10.45447 10.45447 10.40591 -0.007748 -0.007748 -0.026725 +In 10.24887 6.95952 7.15789 0.000822 0.006767 -0.000226 +In 6.95952 10.24887 7.15789 0.006767 0.000822 -0.000226 +In 7.3287 7.3287 10.2637 0.003598 0.003598 -0.005242 +In 1.50741 10.31071 7.38479 -0.000813 0.005213 0.004704 +In 1.47671 7.34001 10.24209 -0.002128 0.003708 0.006772 +In 10.31071 1.50741 7.38479 0.005213 -0.000813 0.004704 +In 10.2469 7.32278 1.48997 0.010394 0.002572 -0.006783 +In 7.34001 1.47671 10.24209 0.003708 -0.002128 0.006772 +In 7.32278 10.2469 1.48997 0.002572 0.010394 -0.006783 +In 10.24152 10.24152 4.40058 0.003858 0.003858 0.007408 +In 10.24692 4.38401 10.28049 -0.00347 -0.001686 0.000105 +In 4.38401 10.24692 10.28049 -0.001686 -0.00347 0.000105 +In 7.29983 7.29983 4.37626 -0.000425 -0.000425 0.005943 +In 7.27143 4.38293 7.32808 0.009592 0.001644 0.008415 +In 4.38293 7.27143 7.32808 0.001644 0.009592 0.008415 +In 1.61925 1.61925 10.33199 0.003022 0.003022 -0.000763 +In 1.4538 10.27118 1.46181 0.001239 -0.008051 -0.000803 +In 10.27118 1.4538 1.46181 -0.008051 0.001239 -0.000803 +In 1.45689 7.34057 4.43009 -0.000855 -0.005665 0.004195 +In 1.47507 4.37584 7.31117 -0.00366 0.003286 -0.006824 +In 7.34057 1.45689 4.43009 -0.005665 -0.000855 0.004195 +In 4.37584 1.47507 7.31117 0.003286 -0.00366 -0.006824 +In 7.319 4.3905 1.45033 -0.009323 -0.002734 -0.002435 +In 4.3905 7.319 1.45033 -0.002734 -0.009323 -0.002435 +In 10.26205 4.28744 4.28523 -0.008374 -0.007257 -0.010373 +In 4.28744 10.26205 4.28523 -0.007257 -0.008374 -0.010373 +In 4.40018 4.40018 10.25637 0.001665 0.001665 0.004113 +In 1.4767 1.4767 4.39429 -0.002075 -0.002075 -0.006934 +In 1.47461 4.43779 1.49596 0.006254 -0.007127 0.001241 +In 4.43779 1.47461 1.49596 -0.007127 0.006254 0.001241 +In 4.38856 4.38856 4.38686 0.001517 0.001517 0.004891 +P 7.96131 7.96131 7.92758 -0.000513 -0.000513 0.006026 +P 0.20171 0.20171 8.88233 0.000339 0.000339 0.006953 +P 0.02328 8.77178 0.03244 -0.005151 0.008404 -0.005186 +P 8.77178 0.02328 0.03244 0.008404 -0.005151 -0.005186 +P 11.66775 8.80477 5.96844 0.003343 0.004657 -0.001479 +P 0.02828 5.81578 8.81228 -0.006693 0.000475 -0.001657 +P 8.80477 11.66775 5.96844 0.004657 0.003343 -0.001479 +P 8.79483 5.87462 0.0141 -0.00316 -0.000944 0.001882 +P 5.81578 0.02828 8.81228 0.000475 -0.006693 -0.001657 +P 5.87462 8.79483 0.0141 -0.000944 -0.00316 0.001882 +P 8.72393 5.66374 5.68627 -0.000816 -0.003575 0.001043 +P 5.66374 8.72393 5.68627 -0.003575 -0.000816 0.001043 +P 5.83346 5.83346 8.81619 -0.001773 -0.001773 0.010609 +P 2.9525 8.78367 8.78851 0.000498 0.003359 -0.000992 +P 8.78367 2.9525 8.78851 0.003359 0.000498 -0.000992 +P 8.77947 8.77947 2.94926 0.003272 0.003272 0.007814 +P 2.96177 0.02313 0.04715 -0.0066 -0.005199 0.00036 +P 0.02313 2.96177 0.04715 -0.005199 -0.0066 0.00036 +P 0.00306 0.00306 2.95235 -0.009623 -0.009623 -0.010292 +P 2.92813 0.00714 5.84123 -0.007004 -0.002065 0.003442 +P 0.00714 2.92813 5.84123 -0.002065 -0.007004 0.003442 +P 2.92379 5.85951 -0.00592 -0.001497 0.002483 0.000577 +P 0.00113 5.87443 2.9558 0.00724 0.001965 -0.00257 +P 5.85951 2.92379 -0.00592 0.002483 -0.001497 0.000577 +P 5.87443 0.00113 2.9558 0.001965 0.00724 -0.00257 +P 2.91501 5.84192 5.85059 0.008796 0.004088 -0.005043 +P 5.84192 2.91501 5.85059 0.004088 0.008796 -0.005043 +P 5.8425 5.8425 2.90467 -0.003625 -0.003625 0.004553 +P 2.98457 2.98457 8.76161 0.007843 0.007843 0.002822 +P 2.86925 8.75995 2.87507 0.00306 -0.005782 0.00709 +P 8.75995 2.86925 2.87507 -0.005782 0.00306 0.00709 +P 2.93229 2.93229 2.92279 0.003897 0.003897 0.003054 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.322468 stress="5.01458 4.19779 3.47564 4.19779 5.01458 3.47564 3.47564 3.47564 1.66946" pbc="T T T" +In 9.7855 9.7855 7.88358 0.010437 0.010437 0.007997 +In 10.45435 10.45435 10.40473 -0.010038 -0.010038 -0.034594 +In 10.24895 6.95894 7.15791 0.002162 0.008256 0.00053 +In 6.95894 10.24895 7.15791 0.008256 0.002162 0.00053 +In 7.32922 7.32922 10.2647 0.002686 0.002686 -0.014508 +In 1.50785 10.31132 7.38539 -0.001374 0.003495 0.002589 +In 1.47698 7.33992 10.24184 -0.004171 0.002463 0.009438 +In 10.31132 1.50785 7.38539 0.003495 -0.001374 0.002589 +In 10.24673 7.32268 1.4904 0.014154 0.001803 -0.009624 +In 7.33992 1.47698 10.24184 0.002463 -0.004171 0.009438 +In 7.32268 10.24673 1.4904 0.001803 0.014154 -0.009624 +In 10.2416 10.2416 4.40049 0.003576 0.003576 0.008424 +In 10.24717 4.38391 10.28096 -0.00419 -0.001774 -0.002761 +In 4.38391 10.24717 10.28096 -0.001774 -0.00419 -0.002761 +In 7.2998 7.2998 4.37653 -0.002945 -0.002945 0.005811 +In 7.27139 4.3832 7.32844 0.00996 9.6e-5 0.006099 +In 4.3832 7.27139 7.32844 9.6e-5 0.00996 0.006099 +In 1.61983 1.61983 10.33209 0.003553 0.003553 0.001498 +In 1.45335 10.27083 1.46145 0.000939 -0.007004 -0.001705 +In 10.27083 1.45335 1.46145 -0.007004 0.000939 -0.001705 +In 1.45728 7.34039 4.43035 -0.003469 -0.008672 0.004466 +In 1.47528 4.37576 7.31097 -0.006909 0.001779 -0.0062 +In 7.34039 1.45728 4.43035 -0.008672 -0.003469 0.004466 +In 4.37576 1.47528 7.31097 0.001779 -0.006909 -0.0062 +In 7.31885 4.39026 1.4503 -0.012044 -0.002754 -0.003926 +In 4.39026 7.31885 1.4503 -0.002754 -0.012044 -0.003926 +In 10.26195 4.28715 4.28497 -0.011551 -0.009647 -0.011206 +In 4.28715 10.26195 4.28497 -0.009647 -0.011551 -0.011206 +In 4.40047 4.40047 10.2559 0.002146 0.002146 0.004864 +In 1.47683 1.47683 4.39386 -0.003622 -0.003622 -0.004989 +In 1.47519 4.43753 1.49655 0.001137 -0.006241 -0.002773 +In 4.43753 1.47519 1.49655 -0.006241 0.001137 -0.002773 +In 4.38852 4.38852 4.38727 0.001628 0.001628 0.003938 +P 7.96182 7.96182 7.92776 -0.003309 -0.003309 0.01007 +P 0.20229 0.20229 8.88297 -0.001755 -0.001755 0.003989 +P 0.02273 8.77173 0.03164 -0.005028 0.005876 -0.00219 +P 8.77173 0.02273 0.03164 0.005876 -0.005028 -0.00219 +P 11.66834 8.80486 5.96862 0.001835 0.004948 -0.001938 +P 0.0285 5.81539 8.8124 -0.007364 0.001098 -0.002874 +P 8.80486 11.66834 5.96862 0.004948 0.001835 -0.001938 +P 8.79498 5.87436 0.01421 -0.003748 -0.000303 0.004857 +P 5.81539 0.0285 8.8124 0.001098 -0.007364 -0.002874 +P 5.87436 8.79498 0.01421 -0.000303 -0.003748 0.004857 +P 8.72394 5.66334 5.6863 -0.001437 -0.002341 -0.000337 +P 5.66334 8.72394 5.6863 -0.002341 -0.001437 -0.000337 +P 5.83392 5.83392 8.8161 0.000199 0.000199 0.015733 +P 2.95273 8.78354 8.78869 0.001211 0.006106 -0.001036 +P 8.78354 2.95273 8.78869 0.006106 0.001211 -0.001036 +P 8.77923 8.77923 2.94938 0.005047 0.005047 0.009915 +P 2.96184 0.02317 0.04737 -0.008072 -0.003387 0.002897 +P 0.02317 2.96184 0.04737 -0.003387 -0.008072 0.002897 +P 0.0031 0.0031 2.9523 -0.010185 -0.010185 -0.012428 +P 2.92806 0.00719 5.84077 -0.006534 -0.001097 0.006221 +P 0.00719 2.92806 5.84077 -0.001097 -0.006534 0.006221 +P 2.92364 5.85874 -0.00614 -5.5e-5 0.007793 0.001615 +P 0.00118 5.87386 2.95605 0.008308 0.006789 -0.003289 +P 5.85874 2.92364 -0.00614 0.007793 -5.5e-5 0.001615 +P 5.87386 0.00118 2.95605 0.006789 0.008308 -0.003289 +P 2.91527 5.84159 5.85098 0.008906 0.008292 -0.006125 +P 5.84159 2.91527 5.85098 0.008292 0.008906 -0.006125 +P 5.84208 5.84208 2.90484 -0.00017 -0.00017 0.003877 +P 2.98497 2.98497 8.76138 0.005795 0.005795 0.002733 +P 2.86862 8.75939 2.87476 0.006287 -0.001657 0.008042 +P 8.75939 2.86862 2.87476 -0.001657 0.006287 0.008042 +P 2.93244 2.93244 2.92296 0.004087 0.004087 0.006131 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32301858 stress="4.97778 4.22149 3.4652 4.22149 4.97778 3.4652 3.4652 3.4652 1.69944" pbc="T T T" +In 9.78736 9.78736 7.87823 -0.000507 -0.000507 -0.001267 +In 10.45293 10.45293 10.39841 -0.011377 -0.011377 -0.003272 +In 10.24935 6.95876 7.158 -0.004911 0.008674 -0.003457 +In 6.95876 10.24935 7.158 0.008674 -0.004911 -0.003457 +In 7.33056 7.33056 10.26499 0.001362 0.001362 -0.000144 +In 1.50854 10.31294 7.38689 -0.003127 -0.002009 -0.000606 +In 1.47703 7.34002 10.24244 -0.007439 0.001113 0.002017 +In 10.31294 1.50854 7.38689 -0.002009 -0.003127 -0.000606 +In 10.24802 7.32269 1.49014 0.00374 0.002829 -0.002815 +In 7.34002 1.47703 10.24244 0.001113 -0.007439 0.002017 +In 7.32269 10.24802 1.49014 0.002829 0.00374 -0.002815 +In 10.24219 10.24219 4.40129 5.7e-5 5.7e-5 0.00248 +In 10.24719 4.38351 10.28155 -0.002419 0.001546 0.00072 +In 4.38351 10.24719 10.28155 0.001546 -0.002419 0.00072 +In 7.29939 7.29939 4.37773 -0.002656 -0.002656 0.000482 +In 7.27246 4.38374 7.32987 0.001797 0.002317 0.003159 +In 4.38374 7.27246 7.32987 0.002317 0.001797 0.003159 +In 1.62138 1.62138 10.33248 0.003063 0.003063 0.002739 +In 1.45257 10.26933 1.46054 0.000402 -0.007494 0.001676 +In 10.26933 1.45257 1.46054 -0.007494 0.000402 0.001676 +In 1.45764 7.33901 4.43137 -0.00371 -0.00511 0.00234 +In 1.47488 4.3758 7.30985 -0.001605 0.002459 -0.002499 +In 7.33901 1.45764 4.43137 -0.00511 -0.00371 0.00234 +In 4.3758 1.47488 7.30985 0.002459 -0.001605 -0.002499 +In 7.31718 4.38947 1.44978 -0.00598 0.002863 0.002008 +In 4.38947 7.31718 1.44978 0.002863 -0.00598 0.002008 +In 10.26039 4.28548 4.28317 0.003648 0.001287 0.000598 +In 4.28548 10.26039 4.28317 0.001287 0.003648 0.000598 +In 4.4013 4.4013 10.25555 0.001208 0.001208 0.01061 +In 1.47667 1.47667 4.39243 -0.010442 -0.010442 -0.003597 +In 1.47648 4.43629 1.49739 -0.008794 -0.001406 -0.008858 +In 4.43629 1.47648 1.49739 -0.001406 -0.008794 -0.008858 +In 4.38862 4.38862 4.38855 0.003508 0.003508 -0.000822 +P 7.96245 7.96245 7.92927 0.004934 0.004934 -0.003593 +P 0.20322 0.20322 8.88468 0.00337 0.00337 -0.004084 +P 0.02107 8.77232 0.0298 -0.003564 0.006648 -0.005457 +P 8.77232 0.02107 0.0298 0.006648 -0.003564 -0.005457 +P 11.66971 8.8056 5.96876 0.000902 0.00244 0.00228 +P 0.02807 5.81473 8.81231 0.000455 0.004175 0.000374 +P 8.8056 11.66971 5.96876 0.00244 0.000902 0.00228 +P 8.79484 5.8738 0.01499 -0.003621 0.002638 0.005552 +P 5.81473 0.02807 8.81231 0.004175 0.000455 0.000374 +P 5.8738 8.79484 0.01499 0.002638 -0.003621 0.005552 +P 8.72379 5.66227 5.68633 0.006085 0.004147 -6.8e-5 +P 5.66227 8.72379 5.68633 0.004147 0.006085 -6.8e-5 +P 5.83485 5.83485 8.81776 0.002579 0.002579 0.005175 +P 2.95331 8.784 8.78892 -0.007871 0.004089 0.004048 +P 8.784 2.95331 8.78892 0.004089 -0.007871 0.004048 +P 8.77935 8.77935 2.95076 0.003708 0.003708 0.000339 +P 2.96104 0.02288 0.04814 -0.002249 0.001048 0.002653 +P 0.02288 2.96104 0.04814 0.001048 -0.002249 0.002653 +P 0.002 0.002 2.95075 -0.001598 -0.001598 -0.007198 +P 2.92717 0.00715 5.8406 0.000952 -0.002504 -0.00375 +P 0.00715 2.92717 5.8406 -0.002504 0.000952 -0.00375 +P 2.92334 5.85813 -0.00639 -0.002174 0.004371 0.000627 +P 0.00225 5.87353 2.95615 0.000674 0.000818 -0.00174 +P 5.85813 2.92334 -0.00639 0.004371 -0.002174 0.000627 +P 5.87353 0.00225 2.95615 0.000818 0.000674 -0.00174 +P 2.91681 5.84189 5.85105 0.002645 0.008656 0.006612 +P 5.84189 2.91681 5.85105 0.008656 0.002645 0.006612 +P 5.84123 5.84123 2.90565 0.005441 0.005441 -0.000666 +P 2.98644 2.98644 8.76126 -0.002021 -0.002021 -0.005119 +P 2.86811 8.75808 2.87507 -0.003011 -0.005615 -0.005933 +P 8.75808 2.86811 2.87507 -0.005615 -0.003011 -0.005933 +P 2.9332 2.9332 2.92398 0.000567 0.000567 0.008972 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32304328 stress="4.96824 4.22657 3.46257 4.22657 4.96824 3.46257 3.46257 3.46257 1.70726" pbc="T T T" +In 9.78783 9.78783 7.87689 -0.003222 -0.003222 -0.003722 +In 10.45257 10.45257 10.39682 -0.011767 -0.011767 0.004472 +In 10.24945 6.95871 7.15803 -0.006647 0.008767 -0.004446 +In 6.95871 10.24945 7.15803 0.008767 -0.006647 -0.004446 +In 7.33089 7.33089 10.26506 0.001079 0.001079 0.003467 +In 1.50872 10.31335 7.38726 -0.003525 -0.003334 -0.001349 +In 1.47705 7.34004 10.2426 -0.008274 0.000788 0.00024 +In 10.31335 1.50872 7.38726 -0.003334 -0.003525 -0.001349 +In 10.24835 7.3227 1.49008 0.001235 0.003078 -0.001164 +In 7.34004 1.47705 10.2426 0.000788 -0.008274 0.00024 +In 7.3227 10.24835 1.49008 0.003078 0.001235 -0.001164 +In 10.24233 10.24233 4.40149 -0.000774 -0.000774 0.001029 +In 10.2472 4.38341 10.2817 -0.001989 0.002345 0.001607 +In 4.38341 10.2472 10.2817 0.002345 -0.001989 0.001607 +In 7.29929 7.29929 4.37803 -0.00261 -0.00261 -0.000807 +In 7.27273 4.38387 7.33023 -0.000207 0.002869 0.002456 +In 4.38387 7.27273 7.33023 0.002869 -0.000207 0.002456 +In 1.62177 1.62177 10.33258 0.002969 0.002969 0.003069 +In 1.45238 10.26895 1.46031 0.000236 -0.007669 0.002482 +In 10.26895 1.45238 1.46031 -0.007669 0.000236 0.002482 +In 1.45772 7.33867 4.43163 -0.003785 -0.004265 0.00184 +In 1.47478 4.37581 7.30957 -0.000297 0.002643 -0.001612 +In 7.33867 1.45772 4.43163 -0.004265 -0.003785 0.00184 +In 4.37581 1.47478 7.30957 0.002643 -0.000297 -0.001612 +In 7.31676 4.38927 1.44965 -0.004515 0.004261 0.003485 +In 4.38927 7.31676 1.44965 0.004261 -0.004515 0.003485 +In 10.26 4.28506 4.28271 0.007438 0.004004 0.003522 +In 4.28506 10.26 4.28271 0.004004 0.007438 0.003522 +In 4.40151 4.40151 10.25546 0.00101 0.00101 0.012072 +In 1.47663 1.47663 4.39207 -0.012163 -0.012163 -0.003285 +In 1.4768 4.43598 1.4976 -0.011238 -0.000244 -0.010366 +In 4.43598 1.4768 1.4976 -0.000244 -0.011238 -0.010366 +In 4.38864 4.38864 4.38887 0.003987 0.003987 -0.001948 +P 7.9626 7.9626 7.92965 0.007023 0.007023 -0.007061 +P 0.20345 0.20345 8.88511 0.004666 0.004666 -0.006079 +P 0.02065 8.77246 0.02934 -0.003239 0.006855 -0.006303 +P 8.77246 0.02065 0.02934 0.006855 -0.003239 -0.006303 +P 11.67005 8.80579 5.96879 0.000701 0.001811 0.003328 +P 0.02796 5.81457 8.81228 0.002421 0.004943 0.001202 +P 8.80579 11.67005 5.96879 0.001811 0.000701 0.003328 +P 8.7948 5.87366 0.01518 -0.003594 0.003376 0.005746 +P 5.81457 0.02796 8.81228 0.004943 0.002421 0.001202 +P 5.87366 8.7948 0.01518 0.003376 -0.003594 0.005746 +P 8.72375 5.66201 5.68634 0.007997 0.005782 -1.2e-5 +P 5.66201 8.72375 5.68634 0.005782 0.007997 -1.2e-5 +P 5.83508 5.83508 8.81818 0.003204 0.003204 0.00252 +P 2.95346 8.78411 8.78898 -0.010174 0.003581 0.005325 +P 8.78411 2.95346 8.78898 0.003581 -0.010174 0.005325 +P 8.77938 8.77938 2.95111 0.003364 0.003364 -0.00206 +P 2.96084 0.0228 0.04833 -0.000788 0.002164 0.002611 +P 0.0228 2.96084 0.04833 0.002164 -0.000788 0.002611 +P 0.00172 0.00172 2.95036 0.000547 0.000547 -0.005899 +P 2.92695 0.00715 5.84055 0.00283 -0.002864 -0.006275 +P 0.00715 2.92695 5.84055 -0.002864 0.00283 -0.006275 +P 2.92326 5.85797 -0.00645 -0.002733 0.003492 0.000367 +P 0.00251 5.87344 2.95618 -0.001265 -0.000685 -0.00135 +P 5.85797 2.92326 -0.00645 0.003492 -0.002733 0.000367 +P 5.87344 0.00251 2.95618 -0.000685 -0.001265 -0.00135 +P 2.9172 5.84196 5.85107 0.001085 0.008774 0.009852 +P 5.84196 2.9172 5.85107 0.008774 0.001085 0.009852 +P 5.84101 5.84101 2.90585 0.006866 0.006866 -0.001809 +P 2.98681 2.98681 8.76123 -0.003987 -0.003987 -0.007112 +P 2.86799 8.75775 2.87514 -0.005382 -0.006641 -0.009474 +P 8.75775 2.86799 2.87514 -0.006641 -0.005382 -0.009474 +P 2.93339 2.93339 2.92424 -0.00031 -0.00031 0.00973 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32336949 stress="4.96964 4.20816 3.51604 4.20816 4.96964 3.51604 3.51604 3.51604 1.68405" pbc="T T T" +In 9.78852 9.78852 7.87334 0.002223 0.002223 -0.001179 +In 10.45032 10.45032 10.3937 -0.001028 -0.001028 -0.002246 +In 10.24887 6.95967 7.15754 0.006007 0.001808 0.002404 +In 6.95967 10.24887 7.15754 0.001808 0.006007 0.002404 +In 7.3318 7.3318 10.26565 0.00217 0.00217 0.001699 +In 1.50869 10.31388 7.38797 0.000323 0.00122 -0.003794 +In 1.47607 7.3402 10.24297 -0.004497 0.001158 -0.002478 +In 10.31388 1.50869 7.38797 0.00122 0.000323 -0.003794 +In 10.24924 7.32308 1.48978 -0.003006 0.004657 0.003362 +In 7.3402 1.47607 10.24297 0.001158 -0.004497 -0.002478 +In 7.32308 10.24924 1.48978 0.004657 -0.003006 0.003362 +In 10.24258 10.24258 4.40208 0.000618 0.000618 -0.003616 +In 10.24697 4.38347 10.28224 0.00076 0.003504 0.003499 +In 4.38347 10.24697 10.28224 0.003504 0.00076 0.003499 +In 7.29874 7.29874 4.37862 0.006306 0.006306 -0.002386 +In 7.27333 4.38453 7.33135 0.006855 0.002963 0.005433 +In 4.38453 7.27333 7.33135 0.002963 0.006855 0.005433 +In 1.62304 1.62304 10.33318 -0.000616 -0.000616 -0.000594 +In 1.45196 10.26714 1.46008 -0.000831 -6.6e-5 -0.001579 +In 10.26714 1.45196 1.46008 -6.6e-5 -0.000831 -0.001579 +In 1.45747 7.33735 4.43244 -0.001074 0.001439 -0.001185 +In 1.47452 4.37616 7.30872 -0.000207 0.000757 0.000775 +In 7.33735 1.45747 4.43244 0.001439 -0.001074 -0.001185 +In 4.37616 1.47452 7.30872 0.000757 -0.000207 0.000775 +In 7.31524 4.38933 1.44978 0.002112 0.002049 0.002179 +In 4.38933 7.31524 1.44978 0.002049 0.002112 0.002179 +In 10.26 4.28457 4.2821 0.000541 0.000876 -0.003009 +In 4.28457 10.26 4.2821 0.000876 0.000541 -0.003009 +In 4.40212 4.40212 10.25672 -0.004218 -0.004218 -0.000822 +In 1.47506 1.47506 4.39084 -0.005162 -0.005162 0.000554 +In 1.47617 4.43523 1.49683 -0.001295 -0.000406 0.000731 +In 4.43523 1.47617 1.49683 -0.000406 -0.001295 0.000731 +In 4.38918 4.38918 4.38937 0.003553 0.003553 0.003205 +P 7.96382 7.96382 7.92967 -0.001759 -0.001759 -0.000186 +P 0.20456 0.20456 8.88537 -0.001911 -0.001911 0.000694 +P 0.0193 8.77364 0.02751 -0.000207 -0.00279 0.001131 +P 8.77364 0.0193 0.02751 -0.00279 -0.000207 0.001131 +P 11.67094 8.80645 5.96927 -0.001173 -0.000845 -0.00064 +P 0.028 5.81479 8.81238 -0.004829 0.003615 -0.004023 +P 8.80645 11.67094 5.96927 -0.000845 -0.001173 -0.00064 +P 8.79428 5.87374 0.01633 0.000758 0.001982 0.002034 +P 5.81479 0.028 8.81238 0.003615 -0.004829 -0.004023 +P 5.87374 8.79428 0.01633 0.001982 0.000758 0.002034 +P 8.72463 5.66209 5.68636 0.00091 0.001316 -0.002164 +P 5.66209 8.72463 5.68636 0.001316 0.00091 -0.002164 +P 5.83601 5.83601 8.81944 0.000996 0.000996 0.000533 +P 2.95256 8.78481 8.78977 -0.003605 -0.002494 0.004475 +P 8.78481 2.95256 8.78977 -0.002494 -0.003605 0.004475 +P 8.77986 8.77986 2.95166 -0.001672 -0.001672 -0.00373 +P 2.96029 0.0229 0.0491 -0.001431 -0.005723 -0.003163 +P 0.0229 2.96029 0.0491 -0.005723 -0.001431 -0.003163 +P 0.00115 0.00115 2.94875 -0.002511 -0.002511 -0.002727 +P 2.92678 0.00678 5.83969 0.000593 -0.000305 -0.002458 +P 0.00678 2.92678 5.83969 -0.000305 0.000593 -0.002458 +P 2.92275 5.85805 -0.00655 -0.004322 0.001707 0.001058 +P 0.00298 5.87317 2.95608 -0.00509 -0.001079 -0.003174 +P 5.85805 2.92275 -0.00655 0.001707 -0.004322 0.001058 +P 5.87317 0.00298 2.95608 -0.001079 -0.00509 -0.003174 +P 2.91822 5.84321 5.85231 0.00051 0.00099 0.005597 +P 5.84321 2.91822 5.85231 0.00099 0.00051 0.005597 +P 5.84136 5.84136 2.90609 0.002547 0.002547 0.000847 +P 2.98717 2.98717 8.76029 0.001656 0.001656 -0.000962 +P 2.86704 8.75618 2.87417 0.00222 -0.003454 0.002225 +P 8.75618 2.86704 2.87417 -0.003454 0.00222 0.002225 +P 2.93379 2.93379 2.92602 -0.004089 -0.004089 -0.003555 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32337289 stress="4.97207 4.20625 3.52092 4.20625 4.97207 3.52092 3.52092 3.52092 1.68396" pbc="T T T" +In 9.7886 9.7886 7.87295 0.002918 0.002918 -0.001306 +In 10.45007 10.45007 10.39335 -0.00015 -0.00015 -0.003401 +In 10.24881 6.95978 7.15748 0.007322 0.001229 0.003078 +In 6.95978 10.24881 7.15748 0.001229 0.007322 0.003078 +In 7.3319 7.3319 10.26571 0.002474 0.002474 0.001585 +In 1.50869 10.31394 7.38804 0.000758 0.001826 -0.00397 +In 1.47596 7.34022 10.24301 -0.004247 0.001235 -0.002695 +In 10.31394 1.50869 7.38804 0.001826 0.000758 -0.00397 +In 10.24934 7.32312 1.48975 -0.003286 0.004914 0.003804 +In 7.34022 1.47596 10.24301 0.001235 -0.004247 -0.002695 +In 7.32312 10.24934 1.48975 0.004914 -0.003286 0.003804 +In 10.2426 10.2426 4.40215 0.000824 0.000824 -0.004005 +In 10.24694 4.38348 10.2823 0.001027 0.003662 0.003827 +In 4.38348 10.24694 10.2823 0.003662 0.001027 0.003827 +In 7.29868 7.29868 4.37869 0.007198 0.007198 -0.00242 +In 7.27339 4.38461 7.33148 0.007753 0.003121 0.005941 +In 4.38461 7.27339 7.33148 0.003121 0.007753 0.005941 +In 1.62318 1.62318 10.33324 -0.000795 -0.000795 -0.000907 +In 1.45191 10.26694 1.46006 -0.001013 0.000469 -0.002072 +In 10.26694 1.45191 1.46006 0.000469 -0.001013 -0.002072 +In 1.45744 7.33721 4.43253 -0.000831 0.00185 -0.001342 +In 1.47449 4.3762 7.30863 -0.000248 0.000646 0.000841 +In 7.33721 1.45744 4.43253 0.00185 -0.000831 -0.001342 +In 4.3762 1.47449 7.30863 0.000646 -0.000248 0.000841 +In 7.31507 4.38934 1.44979 0.002567 0.001823 0.002053 +In 4.38934 7.31507 1.44979 0.001823 0.002567 0.002053 +In 10.26 4.28452 4.28203 -0.000207 0.000449 -0.003842 +In 4.28452 10.26 4.28203 0.000449 -0.000207 -0.003842 +In 4.40218 4.40218 10.25686 -0.004674 -0.004674 -0.002011 +In 1.47488 1.47488 4.39071 -0.004617 -0.004617 0.000778 +In 1.4761 4.43515 1.49674 -0.000278 -0.000547 0.001828 +In 4.43515 1.4761 1.49674 -0.000547 -0.000278 0.001828 +In 4.38925 4.38925 4.38943 0.003623 0.003623 0.003883 +P 7.96396 7.96396 7.92967 -0.002716 -0.002716 0.000559 +P 0.20468 0.20468 8.88539 -0.002614 -0.002614 0.001385 +P 0.01914 8.77377 0.02731 0.000143 -0.003869 0.001958 +P 8.77377 0.01914 0.02731 -0.003869 0.000143 0.001958 +P 11.67103 8.80652 5.96933 -0.001386 -0.001117 -0.001058 +P 0.02801 5.81482 8.81239 -0.005599 0.00349 -0.004565 +P 8.80652 11.67103 5.96933 -0.001117 -0.001386 -0.001058 +P 8.79423 5.87375 0.01646 0.001247 0.00185 0.001628 +P 5.81482 0.02801 8.81239 0.00349 -0.005599 -0.004565 +P 5.87375 8.79423 0.01646 0.00185 0.001247 0.001628 +P 8.72473 5.6621 5.68636 0.000132 0.000853 -0.002391 +P 5.6621 8.72473 5.68636 0.000853 0.000132 -0.002391 +P 5.83612 5.83612 8.81958 0.000774 0.000774 0.000323 +P 2.95246 8.78489 8.78986 -0.002873 -0.003133 0.004403 +P 8.78489 2.95246 8.78986 -0.003133 -0.002873 0.004403 +P 8.77991 8.77991 2.95173 -0.002194 -0.002194 -0.003919 +P 2.96022 0.02291 0.04918 -0.001464 -0.006552 -0.003784 +P 0.02291 2.96022 0.04918 -0.006552 -0.001464 -0.003784 +P 0.00109 0.00109 2.94857 -0.002844 -0.002844 -0.00235 +P 2.92676 0.00674 5.83959 0.000358 -3.1e-5 -0.002054 +P 0.00674 2.92676 5.83959 -3.1e-5 0.000358 -0.002054 +P 2.9227 5.85806 -0.00656 -0.004472 0.001504 0.001145 +P 0.00303 5.87314 2.95607 -0.005498 -0.001125 -0.003371 +P 5.85806 2.9227 -0.00656 0.001504 -0.004472 0.001145 +P 5.87314 0.00303 2.95607 -0.001125 -0.005498 -0.003371 +P 2.91834 5.84335 5.85245 0.000438 0.000145 0.005137 +P 5.84335 2.91834 5.85245 0.000145 0.000438 0.005137 +P 5.84139 5.84139 2.90612 0.002072 0.002072 0.001137 +P 2.98721 2.98721 8.76018 0.002267 0.002267 -0.000282 +P 2.86693 8.75601 2.87406 0.00305 -0.003108 0.003491 +P 8.75601 2.86693 2.87406 -0.003108 0.00305 0.003491 +P 2.93383 2.93383 2.92622 -0.004518 -0.004518 -0.005032 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.26967562 stress="5.06723 4.13273 4.03718 4.13273 5.06723 4.03718 4.03718 4.03718 2.14241" pbc="T T T" +In 9.74979 9.74979 7.95283 0.059149 0.059149 -0.124129 +In 10.45158 10.45158 10.43744 0.098567 0.098567 -0.005549 +In 10.2474 6.96371 7.14462 0.029004 -0.009333 0.025914 +In 6.96371 10.2474 7.14462 -0.009333 0.029004 0.025914 +In 7.29702 7.29702 10.24853 0.006968 0.006968 0.005234 +In 1.50761 10.3209 7.38061 -0.059639 -0.013294 0.008509 +In 1.47017 7.34582 10.24176 -0.010464 -0.022222 0.013939 +In 10.3209 1.50761 7.38061 -0.013294 -0.059639 0.008509 +In 10.2539 7.32731 1.47807 0.01247 -0.012843 -0.005531 +In 7.34582 1.47017 10.24176 -0.022222 -0.010464 0.013939 +In 7.32731 10.2539 1.47807 -0.012843 0.01247 -0.005531 +In 10.23873 10.23873 4.39997 0.042134 0.042134 0.006366 +In 10.23654 4.37974 10.26377 0.033184 0.053919 0.033032 +In 4.37974 10.23654 10.26377 0.053919 0.033184 0.033032 +In 7.30442 7.30442 4.3791 0.031484 0.031484 0.024451 +In 7.26867 4.37813 7.32967 0.030645 0.034476 0.021692 +In 4.37813 7.26867 7.32967 0.034476 0.030645 0.021692 +In 1.6352 1.6352 10.31095 -0.114427 -0.114427 0.044416 +In 1.50743 10.26916 1.49772 -0.116285 0.02803 -0.06534 +In 10.26916 1.50743 1.49772 0.02803 -0.116285 -0.06534 +In 1.45631 7.32897 4.42481 -0.039243 0.002246 0.015757 +In 1.48474 4.37511 7.31289 -0.08597 0.117262 -0.053971 +In 7.32897 1.45631 4.42481 0.002246 -0.039243 0.015757 +In 4.37511 1.48474 7.31289 0.117262 -0.08597 -0.053971 +In 7.3136 4.40162 1.45471 -0.007427 -0.008638 -0.05124 +In 4.40162 7.3136 1.45471 -0.008638 -0.007427 -0.05124 +In 10.28858 4.2973 4.29593 -0.058008 0.021225 -0.031891 +In 4.2973 10.28858 4.29593 0.021225 -0.058008 -0.031891 +In 4.37341 4.37341 10.2838 0.051255 0.051255 -0.043549 +In 1.47161 1.47161 4.39685 0.011337 0.011337 -0.009579 +In 1.47252 4.41222 1.47433 0.037509 0.080974 0.07227 +In 4.41222 1.47252 1.47433 0.080974 0.037509 0.07227 +In 4.38614 4.38614 4.38535 0.014605 0.014605 0.022524 +P 7.93524 7.93524 7.912 0.017086 0.017086 0.016501 +P 0.20393 0.20393 8.88653 -0.083138 -0.083138 0.004393 +P 0.05621 8.79172 0.05806 -0.040959 -0.051026 -0.016497 +P 8.79172 0.05621 0.05806 -0.051026 -0.040959 -0.016497 +P 11.67067 8.80632 5.96272 -0.009934 -0.007855 0.013732 +P 0.02701 5.81388 8.80647 -0.014583 0.045163 -0.00515 +P 8.80632 11.67067 5.96272 -0.007855 -0.009934 0.013732 +P 8.79468 5.87245 0.0045 -0.024217 0.029915 0.01359 +P 5.81388 0.02701 8.80647 0.045163 -0.014583 -0.00515 +P 5.87245 8.79468 0.0045 0.029915 -0.024217 0.01359 +P 8.72764 5.65386 5.68104 -0.046593 0.064686 0.054008 +P 5.65386 8.72764 5.68104 0.064686 -0.046593 0.054008 +P 5.78966 5.78966 8.82043 0.136812 0.136812 -0.0323 +P 2.94487 8.78529 8.78206 -0.011149 -0.044349 -0.029963 +P 8.78529 2.94487 8.78206 -0.044349 -0.011149 -0.029963 +P 8.78149 8.78149 2.93962 -0.017931 -0.017931 0.018851 +P 2.96183 0.0205 0.02434 -0.0414 -0.012176 0.015435 +P 0.0205 2.96183 0.02434 -0.012176 -0.0414 0.015435 +P 0.00683 0.00683 2.94505 -0.030175 -0.030175 0.031768 +P 2.93817 0.0167 5.8445 -0.102356 0.012024 0.025641 +P 0.0167 2.93817 5.8445 0.012024 -0.102356 0.025641 +P 2.92065 5.85815 11.70134 -0.029468 0.0729 0.062994 +P 0.00671 5.85962 2.93568 0.048052 0.101437 0.006961 +P 5.85815 2.92065 11.70134 0.0729 -0.029468 0.062994 +P 5.85962 0.00671 2.93568 0.101437 0.048052 0.006961 +P 2.91971 5.84031 5.85268 -0.035809 -0.001217 -0.058127 +P 5.84031 2.91971 5.85268 -0.001217 -0.035809 -0.058127 +P 5.84654 5.84654 2.91917 -0.031738 -0.031738 -0.058662 +P 2.99087 2.99087 8.73879 -0.010999 -0.010999 0.153269 +P 2.9075 8.75107 2.90696 -0.097725 -0.001082 -0.064748 +P 8.75107 2.9075 2.90696 -0.001082 -0.097725 -0.064748 +P 2.93036 2.93036 2.92735 -0.02085 -0.02085 -0.056041 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345694 stress="4.95157 4.1816 3.47556 4.1816 4.95157 3.47556 3.47556 3.47556 1.68178" pbc="T T T" +In 9.78923 9.78923 7.8714 -0.000568 -0.000568 -0.002664 +In 10.44917 10.44917 10.39172 0.001953 0.001953 0.004925 +In 10.2495 6.96031 7.15768 -0.003902 -0.000398 -0.004081 +In 6.96031 10.2495 7.15768 -0.000398 -0.003902 -0.004081 +In 7.33256 7.33256 10.26614 0.000881 0.000881 0.000152 +In 1.50878 10.31437 7.38782 0.002953 -0.000217 -0.000842 +In 1.47505 7.34043 10.24283 -0.001727 -0.003472 -0.000595 +In 10.31437 1.50878 7.38782 -0.000217 0.002953 -0.000842 +In 10.24928 7.32388 1.49011 -0.002124 -0.000444 -8.8e-5 +In 7.34043 1.47505 10.24283 -0.003472 -0.001727 -0.000595 +In 7.32388 10.24928 1.49011 -0.000444 -0.002124 -8.8e-5 +In 10.2428 10.2428 4.40188 -0.002278 -0.002278 -0.002822 +In 10.24698 4.38395 10.28298 -0.002383 0.002343 -0.001498 +In 4.38395 10.24698 10.28298 0.002343 -0.002383 -0.001498 +In 7.29936 7.29936 4.37862 0.003153 0.003153 0.00128 +In 7.27459 4.38525 7.33265 0.004734 0.001452 0.001705 +In 4.38525 7.27459 7.33265 0.001452 0.004734 0.001705 +In 1.62357 1.62357 10.33336 -0.001984 -0.001984 -0.003457 +In 1.45162 10.2663 1.45971 0.001945 -0.002249 -0.000239 +In 10.2663 1.45162 1.45971 -0.002249 0.001945 -0.000239 +In 1.45724 7.33693 4.43268 0.00034 -0.002749 -0.00095 +In 1.47436 4.37642 7.30841 -0.001044 -0.000555 0.001434 +In 7.33693 1.45724 4.43268 -0.002749 0.00034 -0.00095 +In 4.37642 1.47436 7.30841 -0.000555 -0.001044 0.001434 +In 7.31479 4.38959 1.4501 0.001184 -0.000211 -0.001945 +In 4.38959 7.31479 1.4501 -0.000211 0.001184 -0.001945 +In 10.25998 4.28439 4.28131 -0.003316 8.2e-5 -0.001342 +In 4.28439 10.25998 4.28131 8.2e-5 -0.003316 -0.001342 +In 4.40184 4.40184 10.2571 0.001059 0.001059 -0.000315 +In 1.47369 1.47369 4.39033 0.001359 0.001359 -9.6e-5 +In 1.47583 4.43479 1.49667 -0.000162 -0.001803 0.001334 +In 4.43479 1.47583 1.49667 -0.001803 -0.000162 0.001334 +In 4.38991 4.38991 4.39011 -0.003009 -0.003009 0.001031 +P 7.96409 7.96409 7.92975 -0.000549 -0.000549 -0.000229 +P 0.20479 0.20479 8.88566 -0.001547 -0.001547 -0.000353 +P 0.01863 8.77374 0.02684 -0.002323 -0.001782 0.00249 +P 8.77374 0.01863 0.02684 -0.001782 -0.002323 0.00249 +P 11.6712 8.80663 5.96939 -0.000758 0.001142 -0.003997 +P 0.02733 5.81534 8.81185 -0.000247 -0.004097 0.001947 +P 8.80663 11.6712 5.96939 0.001142 -0.000758 -0.003997 +P 8.79418 5.87402 0.01711 0.001838 0.002203 0.001103 +P 5.81534 0.02733 8.81185 -0.004097 -0.000247 0.001947 +P 5.87402 8.79418 0.01711 0.002203 0.001838 0.001103 +P 8.72509 5.66224 5.68607 0.002762 0.002797 0.001648 +P 5.66224 8.72509 5.68607 0.002797 0.002762 0.001648 +P 5.83658 5.83658 8.82012 -0.00143 -0.00143 0.004373 +P 2.95175 8.78477 8.79071 0.001795 0.004044 0.00156 +P 8.78477 2.95175 8.79071 0.004044 0.001795 0.00156 +P 8.77982 8.77982 2.95145 0.002279 0.002279 0.001311 +P 2.95982 0.02213 0.04901 0.000101 -0.000229 -0.001621 +P 0.02213 2.95982 0.04901 -0.000229 0.000101 -0.001621 +P 0.00051 0.00051 2.94765 -0.001801 -0.001801 -0.002027 +P 2.92674 0.00659 5.839 0.001296 0.001184 -0.000144 +P 0.00659 2.92674 5.839 0.001184 0.001296 -0.000144 +P 2.92194 5.85827 -0.00646 -0.000931 0.00043 -0.000547 +P 0.00252 5.87289 2.95561 -0.00117 0.002204 -0.000927 +P 5.85827 2.92194 -0.00646 0.00043 -0.000931 -0.000547 +P 5.87289 0.00252 2.95561 0.002204 -0.00117 -0.000927 +P 2.91879 5.84385 5.85357 0.000894 0.00246 0.000851 +P 5.84385 2.91879 5.85357 0.00246 0.000894 0.000851 +P 5.84179 5.84179 2.90635 0.001267 0.001267 0.002786 +P 2.98763 2.98763 8.75978 -0.002733 -0.002733 0.000517 +P 2.86694 8.75501 2.87411 -0.00065 0.003478 0.001759 +P 8.75501 2.86694 2.87411 0.003478 -0.00065 0.001759 +P 2.93343 2.93343 2.92629 -0.000773 -0.000773 0.001556 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345544 stress="4.95153 4.18173 3.47562 4.18173 4.95153 3.47562 3.47562 3.47562 1.68194" pbc="T T T" +In 9.78924 9.78924 7.87136 -0.000549 -0.000549 -0.002988 +In 10.44915 10.44915 10.39167 0.001874 0.001874 0.004918 +In 10.24951 6.96032 7.15768 -0.003993 -0.000281 -0.004216 +In 6.96032 10.24951 7.15768 -0.000281 -0.003993 -0.004216 +In 7.33258 7.33258 10.26615 0.000966 0.000966 0.00018 +In 1.50878 10.31438 7.38782 0.003041 -0.000103 -0.000871 +In 1.47503 7.34044 10.24282 -0.001925 -0.003526 -0.000605 +In 10.31438 1.50878 7.38782 -0.000103 0.003041 -0.000871 +In 10.24928 7.3239 1.49012 -0.002128 -0.000339 -8.3e-5 +In 7.34044 1.47503 10.24282 -0.003526 -0.001925 -0.000605 +In 7.3239 10.24928 1.49012 -0.000339 -0.002128 -8.3e-5 +In 10.24281 10.24281 4.40187 -0.002379 -0.002379 -0.002786 +In 10.24698 4.38397 10.283 -0.002456 0.002421 -0.001464 +In 4.38397 10.24698 10.283 0.002421 -0.002456 -0.001464 +In 7.29937 7.29937 4.37862 0.003103 0.003103 0.001364 +In 7.27462 4.38527 7.33268 0.004909 0.00155 0.001827 +In 4.38527 7.27462 7.33268 0.00155 0.004909 0.001827 +In 1.62358 1.62358 10.33337 -0.001889 -0.001889 -0.00348 +In 1.45162 10.26628 1.4597 0.001925 -0.002531 -0.000288 +In 10.26628 1.45162 1.4597 -0.002531 0.001925 -0.000288 +In 1.45723 7.33692 4.43268 0.000263 -0.002959 -0.000868 +In 1.47435 4.37642 7.3084 -0.001093 -0.000553 0.001411 +In 7.33692 1.45723 4.43268 -0.002959 0.000263 -0.000868 +In 4.37642 1.47435 7.3084 -0.000553 -0.001093 0.001411 +In 7.31479 4.3896 1.45011 0.00105 -0.000188 -0.001938 +In 4.3896 7.31479 1.45011 -0.000188 0.00105 -0.001938 +In 10.25998 4.28439 4.28129 -0.003405 2.8e-5 -0.001461 +In 4.28439 10.25998 4.28129 2.8e-5 -0.003405 -0.001461 +In 4.40183 4.40183 10.25711 0.001058 0.001058 -0.000163 +In 1.47366 1.47366 4.39032 0.00137 0.00137 -0.000169 +In 1.47582 4.43478 1.49666 -0.000265 -0.001944 0.001257 +In 4.43478 1.47582 1.49666 -0.001944 -0.000265 0.001257 +In 4.38992 4.38992 4.39012 -0.002991 -0.002991 0.001155 +P 7.9641 7.9641 7.92975 -0.000522 -0.000522 -0.000238 +P 0.20479 0.20479 8.88567 -0.001531 -0.001531 -0.000438 +P 0.01862 8.77374 0.02683 -0.002372 -0.001769 0.002509 +P 8.77374 0.01862 0.02683 -0.001769 -0.002372 0.002509 +P 11.67121 8.80664 5.96939 -0.000766 0.001174 -0.004052 +P 0.02731 5.81535 8.81184 -0.000134 -0.004232 0.002097 +P 8.80664 11.67121 5.96939 0.001174 -0.000766 -0.004052 +P 8.79418 5.87402 0.01712 0.001848 0.00222 0.001078 +P 5.81535 0.02731 8.81184 -0.004232 -0.000134 0.002097 +P 5.87402 8.79418 0.01712 0.00222 0.001848 0.001078 +P 8.7251 5.66225 5.68606 0.002807 0.002847 0.001733 +P 5.66225 8.7251 5.68606 0.002847 0.002807 0.001733 +P 5.83659 5.83659 8.82013 -0.001461 -0.001461 0.004447 +P 2.95174 8.78477 8.79073 0.001918 0.004181 0.001478 +P 8.78477 2.95174 8.79073 0.004181 0.001918 0.001478 +P 8.77982 8.77982 2.95145 0.002375 0.002375 0.001405 +P 2.95981 0.02211 0.049 0.00016 -8.5e-5 -0.001574 +P 0.02211 2.95981 0.049 -8.5e-5 0.00016 -0.001574 +P 0.00049 0.00049 2.94762 -0.001794 -0.001794 -0.001972 +P 2.92674 0.00658 5.83898 0.001284 0.001182 -9.7e-5 +P 0.00658 2.92674 5.83898 0.001182 0.001284 -9.7e-5 +P 2.92192 5.85828 -0.00645 -0.000858 0.000368 -0.000582 +P 0.00251 5.87288 2.95559 -0.001092 0.002268 -0.000857 +P 5.85828 2.92192 -0.00645 0.000368 -0.000858 -0.000582 +P 5.87288 0.00251 2.95559 0.002268 -0.001092 -0.000857 +P 2.9188 5.84386 5.8536 0.000871 0.00248 0.000725 +P 5.84386 2.9188 5.8536 0.00248 0.000871 0.000725 +P 5.8418 5.8418 2.90636 0.001243 0.001243 0.002802 +P 2.98764 2.98764 8.75977 -0.002853 -0.002853 0.000572 +P 2.86694 8.75498 2.87412 -0.000727 0.003628 0.001715 +P 8.75498 2.86694 2.87412 0.003628 -0.000727 0.001715 +P 2.93342 2.93342 2.92629 -0.000719 -0.000719 0.001645 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32351167 stress="4.95589 4.20527 3.48373 4.20527 4.95589 3.48373 3.48373 3.48373 1.67534" pbc="T T T" +In 9.78944 9.78944 7.87035 0.001001 0.001001 0.001866 +In 10.44901 10.44901 10.39161 0.000726 0.000726 0.001129 +In 10.2493 6.9605 7.15723 0.002912 0.001294 0.001142 +In 6.9605 10.2493 7.15723 0.001294 0.002912 0.001142 +In 7.33297 7.33297 10.26635 0.000124 0.000124 0.000116 +In 1.50919 10.31455 7.38762 0.000452 -8.2e-5 -0.000592 +In 1.47441 7.34008 10.24267 -0.000614 -0.000787 -0.000231 +In 10.31455 1.50919 7.38762 -8.2e-5 0.000452 -0.000592 +In 10.24899 7.32418 1.49026 -0.000212 -0.000937 0.000401 +In 7.34008 1.47441 10.24267 -0.000787 -0.000614 -0.000231 +In 7.32418 10.24899 1.49026 -0.000937 -0.000212 0.000401 +In 10.24259 10.24259 4.40141 0.001019 0.001019 -0.000674 +In 10.24669 4.38447 10.2831 -0.000715 0.000407 0.001534 +In 4.38447 10.24669 10.2831 0.000407 -0.000715 0.001534 +In 7.30005 7.30005 4.37876 -0.000241 -0.000241 0.002249 +In 7.27574 4.38573 7.3334 0.000407 0.001301 0.000598 +In 4.38573 7.27574 7.3334 0.001301 0.000407 0.000598 +In 1.62351 1.62351 10.33298 -0.002618 -0.002618 -0.000132 +In 1.45174 10.2657 1.45952 0.000318 -9.0e-5 -0.000982 +In 10.2657 1.45174 1.45952 -9.0e-5 0.000318 -0.000982 +In 1.45718 7.33643 4.43264 0.0003 -0.002175 -0.000338 +In 1.47416 4.37644 7.30848 0.001095 0.000133 -0.000156 +In 7.33643 1.45718 4.43264 -0.002175 0.0003 -0.000338 +In 4.37644 1.47416 7.30848 0.000133 0.001095 -0.000156 +In 7.3148 4.38968 1.44999 -6.6e-5 -0.00079 -0.000168 +In 4.38968 7.3148 1.44999 -0.00079 -6.6e-5 -0.000168 +In 10.25954 4.28433 4.28081 0.001115 0.001862 0.001973 +In 4.28433 10.25954 4.28081 0.001862 0.001115 0.001973 +In 4.40181 4.40181 10.25719 -0.00149 -0.00149 0.001992 +In 1.47334 1.47334 4.39014 -0.000777 -0.000777 -0.000941 +In 1.47567 4.43439 1.49679 -0.001502 -0.000835 -0.000406 +In 4.43439 1.47567 1.49679 -0.000835 -0.001502 -0.000406 +In 4.38983 4.38983 4.39055 -0.001719 -0.001719 0.000739 +P 7.96409 7.96409 7.92975 -0.000333 -0.000333 0.000589 +P 0.20464 0.20464 8.88573 -0.002026 -0.002026 -0.003163 +P 0.01811 8.77351 0.02695 0.000313 -0.001249 2.0e-6 +P 8.77351 0.01811 0.02695 -0.001249 0.000313 2.0e-6 +P 11.67118 8.80683 5.9689 0.001137 0.00033 -0.001745 +P 0.02701 5.81504 8.81188 -0.001503 -0.000686 -0.002089 +P 8.80683 11.67118 5.9689 0.00033 0.001137 -0.001745 +P 8.79439 5.87441 0.01753 -0.001006 0.000663 -0.000902 +P 5.81504 0.02701 8.81188 -0.000686 -0.001503 -0.002089 +P 5.87441 8.79439 0.01753 0.000663 -0.001006 -0.000902 +P 8.7256 5.66266 5.68616 -0.001855 -0.001 -0.002022 +P 5.66266 8.7256 5.68616 -0.001 -0.001855 -0.002022 +P 5.8366 5.8366 8.82091 0.001196 0.001196 -0.000294 +P 2.95168 8.78524 8.79127 -0.000443 0.000744 0.000924 +P 8.78524 2.95168 8.79127 0.000744 -0.000443 0.000924 +P 8.78008 8.78008 2.95151 7.5e-5 7.5e-5 2.0e-5 +P 2.95967 0.02177 0.04873 0.000848 0.001291 -0.000786 +P 0.02177 2.95967 0.04873 0.001291 0.000848 -0.000786 +P 3.0e-5 3.0e-5 2.94699 0.001158 0.001158 -0.000756 +P 2.92689 0.00667 5.83873 0.002382 9.6e-5 -0.001527 +P 0.00667 2.92689 5.83873 9.6e-5 0.002382 -0.001527 +P 2.9215 5.85841 -0.00648 0.001387 -0.001679 0.000638 +P 0.00216 5.87306 2.9553 0.000622 -0.000358 0.000364 +P 5.85841 2.9215 -0.00648 -0.001679 0.001387 0.000638 +P 5.87306 0.00216 2.9553 -0.000358 0.000622 0.000364 +P 2.9191 5.84438 5.85416 0.001331 0.001462 0.001882 +P 5.84438 2.9191 5.85416 0.001462 0.001331 0.001882 +P 5.84211 5.84211 2.90681 -0.000265 -0.000265 0.001831 +P 2.98746 2.98746 8.75968 -0.000328 -0.000328 0.000653 +P 2.86685 8.75502 2.87435 -0.001179 -0.001411 -0.001213 +P 8.75502 2.86685 2.87435 -0.001411 -0.001179 -0.001213 +P 2.93316 2.93316 2.92652 0.001468 0.001468 0.002172 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3235109 stress="4.95777 4.20619 3.48398 4.20619 4.95777 3.48398 3.48398 3.48398 1.67699" pbc="T T T" +In 9.78945 9.78945 7.87026 0.001117 0.001117 0.002249 +In 10.449 10.449 10.3916 0.000669 0.000669 0.000876 +In 10.24928 6.96052 7.1572 0.00346 0.001429 0.001558 +In 6.96052 10.24928 7.1572 0.001429 0.00346 0.001558 +In 7.333 7.333 10.26637 2.5e-5 2.5e-5 9.5e-5 +In 1.50923 10.31456 7.3876 0.000256 -5.5e-5 -0.000579 +In 1.47436 7.34006 10.24265 -0.000495 -0.000614 -0.000189 +In 10.31456 1.50923 7.3876 -5.5e-5 0.000256 -0.000579 +In 10.24897 7.3242 1.49027 -1.0e-6 -0.001034 0.00041 +In 7.34006 1.47436 10.24265 -0.000614 -0.000495 -0.000189 +In 7.3242 10.24897 1.49027 -0.001034 -1.0e-6 0.00041 +In 10.24257 10.24257 4.40137 0.001315 0.001315 -0.000466 +In 10.24667 4.38451 10.28311 -0.000542 0.000227 0.00176 +In 4.38451 10.24667 10.28311 0.000227 -0.000542 0.00176 +In 7.3001 7.3001 4.37877 -0.000561 -0.000561 0.002316 +In 7.27583 4.38577 7.33346 2.6e-5 0.00126 0.000494 +In 4.38577 7.27583 7.33346 0.00126 2.6e-5 0.000494 +In 1.6235 1.6235 10.33295 -0.00267 -0.00267 0.000138 +In 1.45175 10.26565 1.45951 0.000204 0.000142 -0.00102 +In 10.26565 1.45175 1.45951 0.000142 0.000204 -0.00102 +In 1.45718 7.33639 4.43263 0.000306 -0.00213 -0.000275 +In 1.47415 4.37644 7.30849 0.001304 0.000174 -0.000301 +In 7.33639 1.45718 4.43263 -0.00213 0.000306 -0.000275 +In 4.37644 1.47415 7.30849 0.000174 0.001304 -0.000301 +In 7.31481 4.38969 1.44998 -0.00018 -0.000849 -6.0e-6 +In 4.38969 7.31481 1.44998 -0.000849 -0.00018 -6.0e-6 +In 10.25951 4.28433 4.28077 0.001492 0.002006 0.002253 +In 4.28433 10.25951 4.28077 0.002006 0.001492 0.002253 +In 4.40181 4.40181 10.25719 -0.0017 -0.0017 0.002163 +In 1.47331 1.47331 4.39012 -0.000928 -0.000928 -0.000998 +In 1.47566 4.43435 1.4968 -0.001593 -0.000761 -0.000557 +In 4.43435 1.47566 1.4968 -0.000761 -0.001593 -0.000557 +In 4.38982 4.38982 4.39059 -0.001624 -0.001624 0.000695 +P 7.96409 7.96409 7.92975 -0.00034 -0.00034 0.000644 +P 0.20463 0.20463 8.88573 -0.002043 -0.002043 -0.003351 +P 0.01807 8.77349 0.02696 0.000508 -0.00121 -0.000177 +P 8.77349 0.01807 0.02696 -0.00121 0.000508 -0.000177 +P 11.67118 8.80685 5.96886 0.001231 0.000224 -0.001576 +P 0.02699 5.81502 8.81188 -0.001586 -0.000405 -0.002364 +P 8.80685 11.67118 5.96886 0.000224 0.001231 -0.001576 +P 8.79441 5.87444 0.01756 -0.001222 0.000563 -0.001076 +P 5.81502 0.02699 8.81188 -0.000405 -0.001586 -0.002364 +P 5.87444 8.79441 0.01756 0.000563 -0.001222 -0.001076 +P 8.72565 5.6627 5.68616 -0.002182 -0.001255 -0.002291 +P 5.6627 8.72565 5.68616 -0.001255 -0.002182 -0.002291 +P 5.8366 5.8366 8.82097 0.001434 0.001434 -0.000653 +P 2.95168 8.78528 8.79132 -0.000546 0.000477 0.000816 +P 8.78528 2.95168 8.79132 0.000477 -0.000546 0.000816 +P 8.7801 8.7801 2.95151 -9.1e-5 -9.1e-5 -7.6e-5 +P 2.95966 0.02175 0.04871 0.000917 0.001386 -0.000697 +P 0.02175 2.95966 0.04871 0.001386 0.000917 -0.000697 +P -1.0e-5 -1.0e-5 2.94694 0.001361 0.001361 -0.000612 +P 2.9269 0.00668 5.8387 0.002428 -2.1e-5 -0.001596 +P 0.00668 2.9269 5.8387 -2.1e-5 0.002428 -0.001596 +P 2.92147 5.85842 -0.00649 0.001572 -0.00184 0.000712 +P 0.00213 5.87308 2.95527 0.000738 -0.000558 0.000479 +P 5.85842 2.92147 -0.00649 -0.00184 0.001572 0.000712 +P 5.87308 0.00213 2.95527 -0.000558 0.000738 0.000479 +P 2.91913 5.84442 5.8542 0.001306 0.001347 0.001894 +P 5.84442 2.91913 5.8542 0.001347 0.001306 0.001894 +P 5.84214 5.84214 2.90685 -0.000366 -0.000366 0.001691 +P 2.98745 2.98745 8.75967 -0.000156 -0.000156 0.000672 +P 2.86685 8.75503 2.87437 -0.001182 -0.001763 -0.001456 +P 8.75503 2.86685 2.87437 -0.001763 -0.001182 -0.001456 +P 2.93314 2.93314 2.92654 0.001598 0.001598 0.002184 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2717447 stress="5.08657 3.85284 3.69956 3.85284 5.08657 3.69956 3.69956 3.69956 2.06852" pbc="T T T" +In 9.74921 9.74921 7.95064 0.076363 0.076363 -0.093933 +In 10.4524 10.4524 10.43946 0.092163 0.092163 -0.045162 +In 10.24717 6.96354 7.14453 0.036767 -0.006577 0.030435 +In 6.96354 10.24717 7.14453 -0.006577 0.036767 0.030435 +In 7.29675 7.29675 10.2483 0.013333 0.013333 0.010716 +In 1.50728 10.32084 7.38059 -0.058498 -0.013364 0.009841 +In 1.47008 7.34562 10.24187 -0.00958 -0.020253 0.013147 +In 10.32084 1.50728 7.38059 -0.013364 -0.058498 0.009841 +In 10.25401 7.3271 1.47795 0.011607 -0.009752 -0.003584 +In 7.34562 1.47008 10.24187 -0.020253 -0.00958 0.013147 +In 7.3271 10.25401 1.47795 -0.009752 0.011607 -0.003584 +In 10.2393 10.2393 4.40011 0.03426 0.03426 0.004245 +In 10.23724 4.38066 10.2645 0.022497 0.040701 0.021926 +In 4.38066 10.23724 10.2645 0.040701 0.022497 0.021926 +In 7.30524 7.30524 4.37982 0.018278 0.018278 0.012958 +In 7.26944 4.37915 7.33055 0.018617 0.017609 0.006351 +In 4.37915 7.26944 7.33055 0.017609 0.018617 0.006351 +In 1.63484 1.63484 10.31092 -0.118218 -0.118218 0.049785 +In 1.50718 10.26893 1.49746 -0.122262 0.035969 -0.066352 +In 10.26893 1.50718 1.49746 0.035969 -0.122262 -0.066352 +In 1.45624 7.32885 4.42476 -0.041433 0.005311 0.018487 +In 1.48463 4.37643 7.31282 -0.091355 0.100927 -0.056878 +In 7.32885 1.45624 4.42476 0.005311 -0.041433 0.018487 +In 4.37643 1.48463 7.31282 0.100927 -0.091355 -0.056878 +In 7.31345 4.4017 1.45443 -0.004719 -0.011094 -0.05016 +In 4.4017 7.31345 1.45443 -0.011094 -0.004719 -0.05016 +In 10.29122 4.30045 4.29835 -0.105966 -0.032298 -0.074246 +In 4.30045 10.29122 4.29835 -0.032298 -0.105966 -0.074246 +In 4.37721 4.37721 10.28716 -0.007815 -0.007815 -0.099133 +In 1.47176 1.47176 4.39732 0.009587 0.009587 -0.020529 +In 1.47354 4.41366 1.47555 0.021245 0.060073 0.055451 +In 4.41366 1.47354 1.47555 0.060073 0.021245 0.055451 +In 4.387 4.387 4.38615 -0.001154 -0.001154 0.00889 +P 7.93569 7.93569 7.91203 0.009225 0.009225 0.017573 +P 0.20377 0.20377 8.88648 -0.088263 -0.088263 0.006016 +P 0.05602 8.79188 0.05791 -0.041082 -0.059533 -0.015222 +P 8.79188 0.05602 0.05791 -0.059533 -0.041082 -0.015222 +P 11.67071 8.8065 5.9629 -0.011606 -0.01235 0.011324 +P 0.0271 5.81393 8.80645 -0.017895 0.048464 -0.005055 +P 8.8065 11.67071 5.9629 -0.01235 -0.011606 0.011324 +P 8.7947 5.87253 0.00463 -0.026986 0.031076 0.012245 +P 5.81393 0.0271 8.80645 0.048464 -0.017895 -0.005055 +P 5.87253 8.7947 0.00463 0.031076 -0.026986 0.012245 +P 8.72776 5.65426 5.68142 -0.053764 0.062706 0.051292 +P 5.65426 8.72776 5.68142 0.062706 -0.053764 0.051292 +P 5.7903 5.7903 8.82061 0.136802 0.136802 -0.039374 +P 2.94436 8.78444 8.78125 -0.00238 -0.031549 -0.01663 +P 8.78444 2.94436 8.78125 -0.031549 -0.00238 -0.01663 +P 8.78099 8.78099 2.93973 -0.009406 -0.009406 0.018073 +P 2.96079 0.01963 0.02356 -0.025025 0.003569 0.031778 +P 0.01963 2.96079 0.02356 0.003569 -0.025025 0.031778 +P 0.0064 0.0064 2.94551 -0.02405 -0.02405 0.025203 +P 2.93726 0.01661 5.84416 -0.093309 0.01458 0.034964 +P 0.01661 2.93726 5.84416 0.01458 -0.093309 0.034964 +P 2.9207 5.85818 11.70175 -0.033481 0.079336 0.060378 +P 0.007 5.8598 2.93602 0.046784 0.107642 8.5e-5 +P 5.85818 2.9207 11.70175 0.079336 -0.033481 0.060378 +P 5.8598 0.007 2.93602 0.107642 0.046784 8.5e-5 +P 2.9186 5.83937 5.85168 -0.017262 0.017197 -0.044165 +P 5.83937 2.9186 5.85168 0.017197 -0.017262 -0.044165 +P 5.84557 5.84557 2.91821 -0.015524 -0.015524 -0.045319 +P 2.98705 2.98705 8.7362 0.052476 0.052476 0.202883 +P 2.9038 8.74829 2.90367 -0.0408 0.043804 -0.013742 +P 8.74829 2.9038 2.90367 0.043804 -0.0408 -0.013742 +P 2.92971 2.92971 2.92609 -0.010364 -0.010364 -0.036233 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.28997745 stress="5.06329 4.026 3.63902 4.026 5.06329 3.63902 3.63902 3.63902 1.99842" pbc="T T T" +In 9.7527 9.7527 7.94502 0.054684 0.054684 -0.070931 +In 10.4573 10.4573 10.43817 0.043518 0.043518 -0.025133 +In 10.24887 6.96313 7.14598 0.007176 0.010977 0.022418 +In 6.96313 10.24887 7.14598 0.010977 0.007176 0.022418 +In 7.29728 7.29728 10.24872 0.037097 0.037097 0.019584 +In 1.50425 10.32016 7.38106 -0.036298 -0.029746 0.010736 +In 1.46957 7.34454 10.24256 -2.4e-5 -0.006441 0.005559 +In 10.32016 1.50425 7.38106 -0.029746 -0.036298 0.010736 +In 10.25462 7.32652 1.47772 -0.010948 -0.000143 0.00466 +In 7.34454 1.46957 10.24256 -0.006441 -2.4e-5 0.005559 +In 7.32652 10.25462 1.47772 -0.000143 -0.010948 0.00466 +In 10.24125 10.24125 4.40038 0.005581 0.005581 0.004854 +In 10.23867 4.38308 10.26591 0.001724 0.013224 0.012361 +In 4.38308 10.23867 10.26591 0.013224 0.001724 0.012361 +In 7.30651 7.30651 4.38078 -0.004135 -0.004135 -0.010381 +In 7.27071 4.38048 7.33127 0.000428 -0.002108 -0.012122 +In 4.38048 7.27071 7.33127 -0.002108 0.000428 -0.012122 +In 1.62886 1.62886 10.31336 -0.078365 -0.078365 0.022042 +In 1.50104 10.27059 1.49408 -0.0939 0.014569 -0.048217 +In 10.27059 1.50104 1.49408 0.014569 -0.0939 -0.048217 +In 1.45417 7.32905 4.42565 -0.015732 0.031203 0.015519 +In 1.48008 4.382 7.30998 -0.030403 0.027491 -0.009877 +In 7.32905 1.45417 4.42565 0.031203 -0.015732 0.015519 +In 4.382 1.48008 7.30998 0.027491 -0.030403 -0.009877 +In 7.31315 4.40119 1.45183 0.016033 -0.013703 -0.016238 +In 4.40119 7.31315 1.45183 -0.013703 0.016033 -0.016238 +In 10.28722 4.3003 4.29581 -0.077964 -0.026556 -0.044366 +In 4.3003 10.28722 4.29581 -0.026556 -0.077964 -0.044366 +In 4.37856 4.37856 10.28383 0.025806 0.025806 -0.054238 +In 1.4723 1.4723 4.39653 0.007693 0.007693 -0.029211 +In 1.47506 4.41728 1.47883 0.000211 0.034153 0.028332 +In 4.41728 1.47506 1.47883 0.034153 0.000211 0.028332 +In 4.38734 4.38734 4.38696 -0.011623 -0.011623 -0.012847 +P 7.93635 7.93635 7.91291 0.030044 0.030044 0.014099 +P 0.19936 0.19936 8.88674 -0.043932 -0.043932 -0.0034 +P 0.05391 8.78902 0.05709 -0.046176 -0.032725 -0.03287 +P 8.78902 0.05391 0.05709 -0.032725 -0.046176 -0.03287 +P 11.67016 8.80597 5.96353 -0.012503 -0.008615 0.005465 +P 0.02626 5.81634 8.80619 -0.013976 0.036094 0.012587 +P 8.80597 11.67016 5.96353 -0.008615 -0.012503 0.005465 +P 8.79338 5.8741 0.00529 -0.011767 0.020285 0.008868 +P 5.81634 0.02626 8.80619 0.036094 -0.013976 0.012587 +P 5.8741 8.79338 0.00529 0.020285 -0.011767 0.008868 +P 8.72518 5.65752 5.68412 -0.013618 0.034298 0.025024 +P 5.65752 8.72518 5.68412 0.034298 -0.013618 0.025024 +P 5.79732 5.79732 8.81875 0.073022 0.073022 -0.01521 +P 2.94401 8.78249 8.78006 0.001343 -0.001102 0.007817 +P 8.78249 2.94401 8.78006 -0.001102 0.001343 0.007817 +P 8.7803 8.7803 2.94068 0.008932 0.008932 0.0102 +P 2.95908 0.0194 0.02477 0.00709 0.007359 0.045717 +P 0.0194 2.95908 0.02477 0.007359 0.00709 0.045717 +P 0.00502 0.00502 2.94696 -0.007949 -0.007949 0.016366 +P 2.93225 0.01728 5.84572 -0.041363 -0.016033 0.008903 +P 0.01728 2.93225 5.84572 -0.016033 -0.041363 0.008903 +P 2.91908 5.86209 11.70491 -0.007641 0.031618 0.013912 +P 0.00943 5.86518 2.93619 0.005719 0.053242 0.016205 +P 5.86209 2.91908 11.70491 0.031618 -0.007641 0.013912 +P 5.86518 0.00943 2.93619 0.053242 0.005719 0.016205 +P 2.91725 5.83978 5.84905 0.005383 0.029389 -0.018694 +P 5.83978 2.91725 5.84905 0.029389 0.005383 -0.018694 +P 5.84436 5.84436 2.91554 0.00244 0.00244 -0.021243 +P 2.98787 2.98787 8.74499 0.012978 0.012978 0.085071 +P 2.9001 8.74916 2.90149 -0.036262 0.038143 -0.023073 +P 8.74916 2.9001 2.90149 0.038143 -0.036262 -0.023073 +P 2.92891 2.92891 2.92373 0.002806 0.002806 -0.006874 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.29665137 stress="5.06153 4.20162 3.57668 4.20162 5.06153 3.57668 3.57668 3.57668 1.95414" pbc="T T T" +In 9.75636 9.75636 7.93914 0.032098 0.032098 -0.047357 +In 10.46244 10.46244 10.43681 -0.009002 -0.009002 -0.001189 +In 10.25066 6.96271 7.14751 -0.023946 0.029445 0.013717 +In 6.96271 10.25066 7.14751 0.029445 -0.023946 0.013717 +In 7.29784 7.29784 10.24915 0.062393 0.062393 0.029655 +In 1.50108 10.31944 7.38155 -0.012893 -0.046807 0.011573 +In 1.46903 7.3434 10.24329 0.009987 0.007907 -0.002314 +In 10.31944 1.50108 7.38155 -0.046807 -0.012893 0.011573 +In 10.25527 7.32592 1.47748 -0.034602 0.009728 0.013349 +In 7.3434 1.46903 10.24329 0.007907 0.009987 -0.002314 +In 7.32592 10.25527 1.47748 0.009728 -0.034602 0.013349 +In 10.24329 10.24329 4.40067 -0.024553 -0.024553 0.005925 +In 10.24017 4.38561 10.26738 -0.019628 -0.015117 0.002855 +In 4.38561 10.24017 10.26738 -0.015117 -0.019628 0.002855 +In 7.30785 7.30785 4.38179 -0.02719 -0.02719 -0.034588 +In 7.27203 4.38187 7.33202 -0.01844 -0.022589 -0.031059 +In 4.38187 7.27203 7.33202 -0.022589 -0.01844 -0.031059 +In 1.62261 1.62261 10.31591 -0.036708 -0.036708 -0.006931 +In 1.49463 10.27233 1.49054 -0.064314 -0.007711 -0.029475 +In 10.27233 1.49463 1.49054 -0.007711 -0.064314 -0.029475 +In 1.452 7.32927 4.42658 0.011246 0.058602 0.012895 +In 1.47532 4.38783 7.30702 0.030638 -0.047082 0.036711 +In 7.32927 1.452 4.42658 0.058602 0.011246 0.012895 +In 4.38783 1.47532 7.30702 -0.047082 0.030638 0.036711 +In 7.31284 4.40066 1.44912 0.037907 -0.01591 0.019145 +In 4.40066 7.31284 1.44912 -0.01591 0.037907 0.019145 +In 10.28304 4.30015 4.29315 -0.049737 -0.020305 -0.013864 +In 4.30015 10.28304 4.29315 -0.020305 -0.049737 -0.013864 +In 4.37998 4.37998 10.28035 0.061443 0.061443 -0.007254 +In 1.47286 1.47286 4.3957 0.005797 0.005797 -0.038476 +In 1.47664 4.42106 1.48227 -0.021093 0.007715 0.000768 +In 4.42106 1.47664 1.48227 0.007715 -0.021093 0.000768 +In 4.3877 4.3877 4.38781 -0.022421 -0.022421 -0.035432 +P 7.93704 7.93704 7.91383 0.051634 0.051634 0.010403 +P 0.19474 0.19474 8.88703 0.003804 0.003804 -0.015054 +P 0.05171 8.78604 0.05624 -0.051503 -0.004322 -0.051603 +P 8.78604 0.05171 0.05624 -0.004322 -0.051503 -0.051603 +P 11.66958 8.80542 5.9642 -0.013383 -0.004808 -0.000812 +P 0.02538 5.81886 8.80591 -0.009677 0.022989 0.03138 +P 8.80542 11.66958 5.9642 -0.004808 -0.013383 -0.000812 +P 8.792 5.87574 0.00599 0.004197 0.009 0.005407 +P 5.81886 0.02538 8.80591 0.022989 -0.009677 0.03138 +P 5.87574 8.792 0.00599 0.009 0.004197 0.005407 +P 8.72247 5.66094 5.68694 0.028196 0.004869 -0.002182 +P 5.66094 8.72247 5.68694 0.004869 0.028196 -0.002182 +P 5.80467 5.80467 8.81681 0.006412 0.006412 0.008513 +P 2.94365 8.78046 8.77881 0.00479 0.030371 0.033078 +P 8.78046 2.94365 8.77881 0.030371 0.00479 0.033078 +P 8.77958 8.77958 2.94166 0.02809 0.02809 0.001822 +P 2.9573 0.01916 0.02603 0.040301 0.010836 0.059908 +P 0.01916 2.9573 0.02603 0.010836 0.040301 0.059908 +P 0.00357 0.00357 2.94848 0.009181 0.009181 0.006852 +P 2.92701 0.01798 5.84735 0.012289 -0.046984 -0.016965 +P 0.01798 2.92701 5.84735 -0.046984 0.012289 -0.016965 +P 2.91738 5.86619 0.0007 0.018065 -0.017804 -0.03432 +P 0.01198 5.87081 2.93636 -0.037274 -0.003544 0.032012 +P 5.86619 2.91738 0.0007 -0.017804 0.018065 -0.03432 +P 5.87081 0.01198 2.93636 -0.003544 -0.037274 0.032012 +P 2.91583 5.84022 5.84629 0.028806 0.041863 0.007689 +P 5.84022 2.91583 5.84629 0.041863 0.028806 0.007689 +P 5.84309 5.84309 2.91275 0.020825 0.020825 0.003617 +P 2.98874 2.98874 8.75418 -0.029096 -0.029096 -0.034766 +P 2.89623 8.75008 2.8992 -0.031503 0.032195 -0.032573 +P 8.75008 2.89623 2.8992 0.032195 -0.031503 -0.032573 +P 2.92806 2.92806 2.92127 0.016328 0.016328 0.023621 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" +In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 +In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 +In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 +In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 +In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 +In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 +In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 +In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 +In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 +In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 +In 7.32629 10.25344 1.47819 0.005769 -0.021533 0.014158 +In 10.24254 10.24254 4.40112 -0.0124 -0.0124 0.005075 +In 10.23952 4.3856 10.26807 -0.004872 -0.010846 0.012979 +In 4.3856 10.23952 10.26807 -0.010846 -0.004872 0.012979 +In 7.3067 7.3067 4.38009 -0.015052 -0.015052 -0.022065 +In 7.2714 4.38102 7.33043 -0.002678 -0.008888 -0.011325 +In 4.38102 7.2714 7.33043 -0.008888 -0.002678 -0.011325 +In 1.61823 1.61823 10.31639 -0.004596 -0.004596 0.008864 +In 1.48855 10.27249 1.48755 -0.047763 -0.008838 -0.030308 +In 10.27249 1.48855 1.48755 -0.008838 -0.047763 -0.030308 +In 1.45191 7.33283 4.42767 0.013207 0.040392 0.002918 +In 1.47548 4.38707 7.30816 0.021495 -0.036378 0.021869 +In 7.33283 1.45191 4.42767 0.040392 0.013207 0.002918 +In 4.38707 1.47548 7.30816 -0.036378 0.021495 0.021869 +In 7.31498 4.39952 1.44931 0.024338 -0.013692 0.018551 +In 4.39952 7.31498 1.44931 -0.013692 0.024338 0.018551 +In 10.27861 4.29889 4.29139 -0.02282 -0.012569 -0.000511 +In 4.29889 10.27861 4.29139 -0.012569 -0.02282 -0.000511 +In 4.38414 4.38414 10.27869 0.030605 0.030605 -0.01482 +In 1.4734 1.4734 4.39312 0.004617 0.004617 -0.005158 +In 1.47594 4.42285 1.48352 -0.009797 0.018269 0.008382 +In 4.42285 1.47594 1.48352 0.018269 -0.009797 0.008382 +In 4.38649 4.38649 4.38599 -0.002236 -0.002236 -0.016869 +P 7.94035 7.94035 7.91477 0.03547 0.03547 0.020918 +P 0.19335 0.19335 8.88623 0.005798 0.005798 -0.020134 +P 0.04787 8.78473 0.05287 -0.039117 -0.005902 -0.035425 +P 8.78473 0.04787 0.05287 -0.005902 -0.039117 -0.035425 +P 11.66858 8.80494 5.96439 -0.012691 -0.000283 -0.00038 +P 0.0245 5.82111 8.80769 -0.004998 0.003836 0.016079 +P 8.80494 11.66858 5.96439 -0.000283 -0.012691 -0.00038 +P 8.79177 5.87685 0.00655 0.008838 -0.001583 0.005568 +P 5.82111 0.0245 8.80769 0.003836 -0.004998 0.016079 +P 5.87685 8.79177 0.00655 -0.001583 0.008838 0.005568 +P 8.72319 5.66243 5.6878 0.018372 0.000851 -0.007605 +P 5.66243 8.72319 5.6878 0.000851 0.018372 -0.007605 +P 5.80763 5.80763 8.81664 0.017236 0.017236 -7.2e-5 +P 2.9438 8.78155 8.78034 0.008463 0.014406 0.021664 +P 8.78155 2.9438 8.78034 0.014406 0.008463 0.021664 +P 8.781 8.781 2.94211 0.011459 0.011459 0.006112 +P 2.95907 0.01972 0.03004 0.019839 -0.000466 0.032114 +P 0.01972 2.95907 0.03004 -0.000466 0.019839 0.032114 +P 0.00361 0.00361 2.94941 -0.001109 -0.001109 0.004658 +P 2.9259 0.01544 5.84691 0.017273 -0.036717 -0.016085 +P 0.01544 2.9259 5.84691 -0.036717 0.017273 -0.016085 +P 2.91786 5.86656 -0.00018 0.01879 -0.019606 -0.023537 +P 0.01066 5.87257 2.93832 -0.033496 -0.008573 0.031884 +P 5.86656 2.91786 -0.00018 -0.019606 0.01879 -0.023537 +P 5.87257 0.01066 2.93832 -0.008573 -0.033496 0.031884 +P 2.91704 5.84286 5.84578 0.005454 0.010343 0.00461 +P 5.84286 2.91704 5.84578 0.010343 0.005454 0.00461 +P 5.84389 5.84389 2.91198 0.006221 0.006221 -0.005909 +P 2.98731 2.98731 8.75534 -0.017334 -0.017334 -0.008265 +P 2.893 8.75232 2.89646 -0.034881 0.018026 -0.035874 +P 8.75232 2.893 2.89646 0.018026 -0.034881 -0.035874 +P 2.92874 2.92874 2.92181 0.011328 0.011328 0.003097 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30941731 stress="5.18013 4.47655 3.95442 4.47655 5.18013 3.95442 3.95442 3.95442 1.78742" pbc="T T T" +In 9.76508 9.76508 7.9258 0.041914 0.041914 0.016984 +In 10.46589 10.46589 10.43532 -0.044961 -0.044961 -0.067177 +In 10.24847 6.9671 7.1512 0.002029 -0.007819 0.013856 +In 6.9671 10.24847 7.1512 -0.007819 0.002029 0.013856 +In 7.30852 7.30852 10.2544 0.034324 0.034324 -0.030882 +In 1.49595 10.31115 7.38391 0.029951 -0.002089 -0.016141 +In 1.47014 7.3436 10.24361 0.016646 0.011531 -3.2e-5 +In 10.31115 1.49595 7.38391 -0.002089 0.029951 -0.016141 +In 10.25026 7.32693 1.47942 0.001235 -0.001025 0.015668 +In 7.3436 1.47014 10.24361 0.011531 0.016646 -3.2e-5 +In 7.32693 10.25026 1.47942 -0.001025 0.001235 0.015668 +In 10.24125 10.24125 4.40191 0.008926 0.008926 0.003666 +In 10.23841 4.38559 10.26926 0.020838 -0.003259 0.030664 +In 4.38559 10.23841 10.26926 -0.003259 0.020838 0.030664 +In 7.3047 7.3047 4.37714 0.006205 0.006205 8.0e-5 +In 7.27031 4.37954 7.32769 0.025009 0.015651 0.023382 +In 4.37954 7.27031 7.32769 0.015651 0.025009 0.023382 +In 1.61064 1.61064 10.31723 0.051127 0.051127 0.03731 +In 1.47802 10.27275 1.48235 -0.018512 -0.010495 -0.032102 +In 10.27275 1.47802 1.48235 -0.010495 -0.018512 -0.032102 +In 1.45175 7.33901 4.42957 0.016764 0.009072 -0.014543 +In 1.47575 4.38576 7.31015 0.005534 -0.018106 -0.00338 +In 7.33901 1.45175 4.42957 0.009072 0.016764 -0.014543 +In 4.38576 1.47575 7.31015 -0.018106 0.005534 -0.00338 +In 7.3187 4.39756 1.44963 0.000851 -0.009915 0.017371 +In 4.39756 7.3187 1.44963 -0.009915 0.000851 0.017371 +In 10.27094 4.2967 4.28834 0.024146 0.001305 0.022885 +In 4.2967 10.27094 4.28834 0.001305 0.024146 0.022885 +In 4.39134 4.39134 10.27582 -0.022847 -0.022847 -0.026502 +In 1.47435 1.47435 4.38865 0.002486 0.002486 0.052422 +In 1.47473 4.42595 1.48569 0.009937 0.036812 0.021756 +In 4.42595 1.47473 1.48569 0.036812 0.009937 0.021756 +In 4.3844 4.3844 4.38285 0.033219 0.033219 0.015827 +P 7.9461 7.9461 7.91641 0.007584 0.007584 0.039638 +P 0.19093 0.19093 8.88485 0.009133 0.009133 -0.029593 +P 0.04121 8.78247 0.04703 -0.017773 -0.009028 -0.0075 +P 8.78247 0.04121 0.04703 -0.009028 -0.017773 -0.0075 +P 11.66684 8.80411 5.96471 -0.011397 0.007353 0.000142 +P 0.02296 5.82501 8.81076 0.002749 -0.029248 -0.010255 +P 8.80411 11.66684 5.96471 0.007353 -0.011397 0.000142 +P 8.79136 5.87878 0.00753 0.016813 -0.020057 0.005809 +P 5.82501 0.02296 8.81076 -0.029248 0.002749 -0.010255 +P 5.87878 8.79136 0.00753 -0.020057 0.016813 0.005809 +P 8.72446 5.66501 5.68929 0.001375 -0.006315 -0.017261 +P 5.66501 8.72446 5.68929 -0.006315 0.001375 -0.017261 +P 5.81276 5.81276 8.81634 0.035959 0.035959 -0.015492 +P 2.94408 8.78345 8.783 0.014529 -0.013163 0.001859 +P 8.78345 2.94408 8.783 -0.013163 0.014529 0.001859 +P 8.78345 8.78345 2.9429 -0.017481 -0.017481 0.013261 +P 2.96214 0.0207 0.03699 -0.016526 -0.020714 -0.016257 +P 0.0207 2.96214 0.03699 -0.020714 -0.016526 -0.016257 +P 0.00368 0.00368 2.95104 -0.018958 -0.018958 0.000805 +P 2.92398 0.01102 5.84616 0.025735 -0.019092 -0.014694 +P 0.01102 2.92398 5.84616 -0.019092 0.025735 -0.014694 +P 2.91869 5.86722 -0.00171 0.020167 -0.022762 -0.004941 +P 0.00836 5.87563 2.94173 -0.027065 -0.017329 0.031518 +P 5.86722 2.91869 -0.00171 -0.022762 0.020167 -0.004941 +P 5.87563 0.00836 2.94173 -0.017329 -0.027065 0.031518 +P 2.91915 5.84744 5.8449 -0.03507 -0.04426 -0.001717 +P 5.84744 2.91915 5.8449 -0.04426 -0.03507 -0.001717 +P 5.84527 5.84527 2.91066 -0.019304 -0.019304 -0.022646 +P 2.98483 2.98483 8.75735 0.002874 0.002874 0.036317 +P 2.88739 8.7562 2.89171 -0.04088 -0.006649 -0.041645 +P 8.7562 2.88739 2.89171 -0.006649 -0.04088 -0.041645 +P 2.92991 2.92991 2.92274 0.002318 0.002318 -0.032901 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.314558 stress="5.10273 4.29063 3.7023 4.29063 5.10273 3.7023 3.7023 3.7023 1.8564" pbc="T T T" +In 9.77103 9.77103 7.92319 0.01309 0.01309 -0.025924 +In 10.46332 10.46332 10.42949 -0.032833 -0.032833 -0.02812 +In 10.24798 6.96777 7.1534 -0.000374 -0.012574 0.00661 +In 6.96777 10.24798 7.1534 -0.012574 -0.000374 0.00661 +In 7.31444 7.31444 10.25348 0.01735 0.01735 0.017263 +In 1.49682 10.30851 7.38332 0.032313 0.007145 -0.015032 +In 1.47181 7.34458 10.2437 0.00817 -0.008603 0.002572 +In 10.30851 1.49682 7.38332 0.007145 0.032313 -0.015032 +In 10.24888 7.32714 1.48125 0.007342 -0.010456 0.013297 +In 7.34458 1.47181 10.2437 -0.008603 0.00817 0.002572 +In 7.32714 10.24888 1.48125 -0.010456 0.007342 0.013297 +In 10.24136 10.24136 4.40257 0.004574 0.004574 -0.003336 +In 10.23955 4.38532 10.27228 0.019211 -0.001542 0.015186 +In 4.38532 10.23955 10.27228 -0.001542 0.019211 0.015186 +In 7.30427 7.30427 4.37576 -0.002958 -0.002958 0.004396 +In 7.2718 4.3801 7.32827 0.009696 0.008838 0.003065 +In 4.3801 7.2718 7.32827 0.008838 0.009696 0.003065 +In 1.61118 1.61118 10.32061 0.024115 0.024115 0.027635 +In 1.4716 10.27203 1.47735 -0.016965 0.002416 -0.026728 +In 10.27203 1.4716 1.47735 0.002416 -0.016965 -0.026728 +In 1.45302 7.34262 4.42929 0.004018 -0.014931 -0.010926 +In 1.47631 4.3837 7.3108 -0.009923 -0.014491 -0.003026 +In 7.34262 1.45302 4.42929 -0.014931 0.004018 -0.010926 +In 4.3837 1.47631 7.3108 -0.014491 -0.009923 -0.003026 +In 7.32051 4.39584 1.45117 -0.01073 -0.005974 -0.002293 +In 4.39584 7.32051 1.45117 -0.005974 -0.01073 -0.002293 +In 10.26928 4.29578 4.28875 -0.001478 -0.01386 -0.003169 +In 4.29578 10.26928 4.28875 -0.01386 -0.001478 -0.003169 +In 4.39288 4.39288 10.27236 -0.003321 -0.003321 -0.032215 +In 1.47499 1.47499 4.39076 0.000787 0.000787 0.031381 +In 1.47496 4.43035 1.48845 -0.003373 0.021012 0.009229 +In 4.43035 1.47496 1.48845 0.021012 -0.003373 0.009229 +In 4.38608 4.38608 4.38265 0.017276 0.017276 0.01344 +P 7.9494 7.9494 7.92034 0.017856 0.017856 0.002994 +P 0.19053 0.19053 8.88183 0.035891 0.035891 -0.003018 +P 0.03667 8.78069 0.04369 -0.013156 -0.009689 -0.005997 +P 8.78069 0.03667 0.04369 -0.009689 -0.013156 -0.005997 +P 11.66512 8.80431 5.96487 -0.001831 0.003023 0.005497 +P 0.02247 5.8245 8.81137 0.015234 -0.029252 -0.007977 +P 8.80431 11.66512 5.96487 0.003023 -0.001831 0.005497 +P 8.79252 5.87807 0.00845 0.000369 -0.008621 0.006159 +P 5.8245 0.02247 8.81137 -0.029252 0.015234 -0.007977 +P 5.87807 8.79252 0.00845 -0.008621 0.000369 0.006159 +P 8.72516 5.66571 5.68861 -0.008678 -0.004135 -0.008144 +P 5.66571 8.72516 5.68861 -0.004135 -0.008678 -0.008144 +P 5.81804 5.81804 8.81495 0.013455 0.013455 0.004465 +P 2.94537 8.78328 8.78439 0.015164 -0.003144 -0.00061 +P 8.78328 2.94537 8.78439 -0.003144 0.015164 -0.00061 +P 8.78321 8.78321 2.94433 -0.013495 -0.013495 0.011541 +P 2.96225 0.01949 0.03894 -0.014746 0.000862 -0.00468 +P 0.01949 2.96225 0.03894 0.000862 -0.014746 -0.00468 +P 0.00219 0.00219 2.95187 -0.003835 -0.003835 -0.003129 +P 2.92514 0.00742 5.84463 0.010404 0.007475 0.00573 +P 0.00742 2.92514 5.84463 0.007475 0.010404 0.00573 +P 2.9207 5.8657 -0.00283 0.009097 -0.004943 -0.000171 +P 0.00512 5.87567 2.94585 -0.005583 -0.00052 0.01644 +P 5.8657 2.9207 -0.00283 -0.004943 0.009097 -0.000171 +P 5.87567 0.00512 2.94585 -0.00052 -0.005583 0.01644 +P 2.91733 5.84604 5.84435 -0.016741 -0.022185 0.009468 +P 5.84604 2.91733 5.84435 -0.022185 -0.016741 0.009468 +P 5.84437 5.84437 2.90822 -0.005705 -0.005705 -0.010193 +P 2.98391 2.98391 8.7612 0.006303 0.006303 0.005173 +P 2.88149 8.75748 2.88615 -0.007497 0.006525 -0.007943 +P 8.75748 2.88149 2.88615 0.006525 -0.007497 -0.007943 +P 2.93064 2.93064 2.92055 -0.000871 -0.000871 -0.005467 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31562857 stress="5.04755 4.15765 3.52102 4.15765 5.04755 3.52102 3.52102 3.52102 1.90941" pbc="T T T" +In 9.77535 9.77535 7.92131 -0.007704 -0.007704 -0.057605 +In 10.46145 10.46145 10.42527 -0.024202 -0.024202 0.000867 +In 10.24763 6.96826 7.155 -0.002053 -0.016002 0.001342 +In 6.96826 10.24763 7.155 -0.016002 -0.002053 0.001342 +In 7.31874 7.31874 10.25282 0.004736 0.004736 0.052886 +In 1.49746 10.30661 7.38289 0.034123 0.013828 -0.014248 +In 1.47301 7.34529 10.24377 0.00197 -0.02318 0.004536 +In 10.30661 1.49746 7.38289 0.013828 0.034123 -0.014248 +In 10.24787 7.3273 1.48258 0.011807 -0.017321 0.011589 +In 7.34529 1.47301 10.24377 -0.02318 0.00197 0.004536 +In 7.3273 10.24787 1.48258 -0.017321 0.011807 0.011589 +In 10.24144 10.24144 4.40305 0.001431 0.001431 -0.008473 +In 10.24039 4.38512 10.27446 0.018025 -0.000245 0.003901 +In 4.38512 10.24039 10.27446 -0.000245 0.018025 0.003901 +In 7.30395 7.30395 4.37476 -0.009597 -0.009597 0.007547 +In 7.27288 4.3805 7.3287 -0.001315 0.004023 -0.011475 +In 4.3805 7.27288 7.3287 0.004023 -0.001315 -0.011475 +In 1.61157 1.61157 10.32306 0.004832 0.004832 0.020808 +In 1.46695 10.27151 1.47372 -0.015509 0.011965 -0.022552 +In 10.27151 1.46695 1.47372 0.011965 -0.015509 -0.022552 +In 1.45394 7.34525 4.42909 -0.005194 -0.032256 -0.008257 +In 1.47673 4.3822 7.31128 -0.021128 -0.011825 -0.002804 +In 7.34525 1.45394 4.42909 -0.032256 -0.005194 -0.008257 +In 4.3822 1.47673 7.31128 -0.011825 -0.021128 -0.002804 +In 7.32183 4.3946 1.45229 -0.019147 -0.003065 -0.016603 +In 4.3946 7.32183 1.45229 -0.003065 -0.019147 -0.016603 +In 10.26808 4.29511 4.28904 -0.019821 -0.024697 -0.022067 +In 4.29511 10.26808 4.28904 -0.024697 -0.019821 -0.022067 +In 4.394 4.394 10.26985 0.010686 0.010686 -0.036234 +In 1.47545 1.47545 4.39228 -0.000407 -0.000407 0.016238 +In 1.47513 4.43354 1.49045 -0.012876 0.009659 0.000297 +In 4.43354 1.47513 1.49045 0.009659 -0.012876 0.000297 +In 4.38729 4.38729 4.3825 0.005737 0.005737 0.011822 +P 7.95179 7.95179 7.9232 0.025339 0.025339 -0.024143 +P 0.19024 0.19024 8.87964 0.055041 0.055041 0.016023 +P 0.03338 8.7794 0.04127 -0.009835 -0.010272 -0.004978 +P 8.7794 0.03338 0.04127 -0.010272 -0.009835 -0.004978 +P 11.66387 8.80445 5.96499 0.005114 -0.00022 0.009325 +P 0.02211 5.82412 8.81182 0.024231 -0.029297 -0.006348 +P 8.80445 11.66387 5.96499 -0.00022 0.005114 0.009325 +P 8.79335 5.87756 0.00912 -0.011555 -0.000287 0.006381 +P 5.82412 0.02211 8.81182 -0.029297 0.024231 -0.006348 +P 5.87756 8.79335 0.00912 -0.000287 -0.011555 0.006381 +P 8.72566 5.66622 5.68811 -0.01601 -0.002542 -0.001521 +P 5.66622 8.72566 5.68811 -0.002542 -0.01601 -0.001521 +P 5.82187 5.82187 8.81395 -0.002757 -0.002757 0.018731 +P 2.9463 8.78316 8.7854 0.015623 0.00415 -0.002439 +P 8.78316 2.9463 8.7854 0.00415 0.015623 -0.002439 +P 8.78302 8.78302 2.94537 -0.0106 -0.0106 0.0103 +P 2.96233 0.01862 0.04035 -0.013695 0.016347 0.003672 +P 0.01862 2.96233 0.04035 0.016347 -0.013695 0.003672 +P 0.00111 0.00111 2.95247 0.007054 0.007054 -0.006207 +P 2.92598 0.00481 5.84352 -0.000884 0.026858 0.020654 +P 0.00481 2.92598 5.84352 0.026858 -0.000884 0.020654 +P 2.92215 5.8646 -0.00363 0.001009 0.007947 0.003376 +P 0.00276 5.8757 2.94884 0.010087 0.011718 0.005396 +P 5.8646 2.92215 -0.00363 0.007947 0.001009 0.003376 +P 5.8757 0.00276 2.94884 0.011718 0.010087 0.005396 +P 2.91601 5.84503 5.84395 -0.003566 -0.006322 0.017376 +P 5.84503 2.91601 5.84395 -0.006322 -0.003566 0.017376 +P 5.84371 5.84371 2.90646 0.004118 0.004118 -0.001241 +P 2.98323 2.98323 8.76399 0.008798 0.008798 -0.017411 +P 2.87721 8.75841 2.88212 0.01658 0.01573 0.016354 +P 8.75841 2.87721 2.88212 0.01573 0.01658 0.016354 +P 2.93117 2.93117 2.91895 -0.003182 -0.003182 0.014281 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.98761076 stress="5.37872 7.5326 8.02727 7.5326 5.37872 8.02726 8.02727 8.02726 3.53985" pbc="T T T" +In 9.75568 9.75568 7.97524 -0.122248 -0.122248 -0.464624 +In 10.44323 10.44323 10.41672 0.173178 0.173178 0.429618 +In 10.24976 6.9655 7.14555 -0.048856 -0.036989 -0.019254 +In 6.9655 10.24976 7.14555 -0.036989 -0.048856 -0.019254 +In 7.29976 7.29976 10.25094 -0.056826 -0.056826 -0.04988 +In 1.51098 10.3215 7.38084 -0.069928 -0.012292 -0.004875 +In 1.47105 7.34782 10.24069 -0.018408 -0.041493 0.022208 +In 10.3215 1.51098 7.38084 -0.012292 -0.069928 -0.004875 +In 10.25286 7.32945 1.47927 0.021757 -0.044462 -0.024963 +In 7.34782 1.47105 10.24069 -0.041493 -0.018408 0.022208 +In 7.32945 10.25286 1.47927 -0.044462 0.021757 -0.024963 +In 10.23284 10.23284 4.39851 0.121922 0.121922 0.030257 +In 10.22935 4.37034 10.25634 0.149109 0.194852 0.153978 +In 4.37034 10.22935 10.25634 0.194852 0.149109 0.153978 +In 7.29602 7.29602 4.37175 0.174198 0.174198 0.15236 +In 7.26077 4.36769 7.32059 0.163778 0.216366 0.188125 +In 4.36769 7.26077 7.32059 0.216366 0.163778 0.188125 +In 1.63887 1.63887 10.31122 -0.07602 -0.07602 -0.005571 +In 1.51006 10.27153 1.50035 -0.054516 -0.049164 -0.054618 +In 10.27153 1.51006 1.50035 -0.049164 -0.054516 -0.054618 +In 1.45706 7.3302 4.42528 -0.015383 -0.02564 -0.009735 +In 1.48592 4.36154 7.3137 -0.024493 0.281248 -0.016712 +In 7.3302 1.45706 4.42528 -0.02564 -0.015383 -0.009735 +In 4.36154 1.48592 7.3137 0.281248 -0.024493 -0.016712 +In 7.3151 4.40081 1.45757 -0.031222 0.01672 -0.059367 +In 4.40081 7.3151 1.45757 0.01672 -0.031222 -0.059367 +In 10.26142 4.26499 4.27108 0.562916 0.669675 0.515058 +In 4.26499 10.26142 4.27108 0.669675 0.562916 0.515058 +In 4.33445 4.33445 10.24922 0.807594 0.807594 0.71678 +In 1.47011 1.47011 4.39195 0.031165 0.031165 0.101403 +In 1.46199 4.39738 1.46186 0.21826 0.307558 0.25851 +In 4.39738 1.46199 1.46186 0.307558 0.21826 0.25851 +In 4.37723 4.37723 4.37707 0.184578 0.184578 0.171537 +P 7.93062 7.93062 7.91168 0.095654 0.095654 0.006717 +P 0.20555 0.20555 8.88713 -0.03364 -0.03364 -0.012295 +P 0.05819 8.79004 0.05956 -0.040959 0.03463 -0.031156 +P 8.79004 0.05819 0.05956 0.03463 -0.040959 -0.031156 +P 11.6703 8.80452 5.96093 0.00779 0.037348 0.037161 +P 0.02608 5.81335 8.80673 0.019201 0.011019 -0.005335 +P 8.80452 11.6703 5.96093 0.037348 0.00779 0.037161 +P 8.79448 5.8716 0.00318 0.00415 0.017621 0.0275 +P 5.81335 0.02608 8.80673 0.011019 0.019201 -0.005335 +P 5.8716 8.79448 0.00318 0.017621 0.00415 0.0275 +P 8.72639 5.64981 5.67712 0.025898 0.084108 0.081207 +P 5.64981 8.72639 5.67712 0.084108 0.025898 0.081207 +P 5.78307 5.78307 8.81861 0.136475 0.136475 0.037739 +P 2.95009 8.79404 8.79039 -0.108116 -0.181474 -0.172673 +P 8.79404 2.95009 8.79039 -0.181474 -0.108116 -0.172673 +P 8.78658 8.78658 2.93845 -0.105653 -0.105653 0.024176 +P 2.97253 0.02952 0.03234 -0.221702 -0.186817 -0.165672 +P 0.02952 2.97253 0.03234 -0.186817 -0.221702 -0.165672 +P 0.01127 0.01127 2.94037 -0.092061 -0.092061 0.097168 +P 2.94756 0.01766 5.84806 -0.194537 -0.019858 -0.073762 +P 0.01766 2.94756 5.84806 -0.019858 -0.194537 -0.073762 +P 2.9201 5.8579 11.69714 0.011397 0.005347 0.087197 +P 0.00376 5.85774 2.93209 0.061276 0.03888 0.074243 +P 5.8579 2.9201 11.69714 0.005347 0.011397 0.087197 +P 5.85774 0.00376 2.93209 0.03888 0.061276 0.074243 +P 2.93105 5.84996 5.86298 -0.235153 -0.200087 -0.213515 +P 5.84996 2.93105 5.86298 -0.200087 -0.235153 -0.213515 +P 5.85651 5.85651 2.92904 -0.206636 -0.206636 -0.204518 +P 3.03015 3.03015 8.7654 -0.814213 -0.814213 -0.551571 +P 2.94544 8.77966 2.94071 -0.786476 -0.592587 -0.699665 +P 8.77966 2.94544 2.94071 -0.592587 -0.786476 -0.699665 +P 2.93701 2.93701 2.94023 -0.137761 -0.137761 -0.267063 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31858526 stress="5.05698 4.21756 3.53982 4.21756 5.05698 3.53981 3.53982 3.53981 1.81269" pbc="T T T" +In 9.77818 9.77818 7.91448 0.007861 0.007861 -0.050523 +In 10.4577 10.4577 10.42188 0.002851 0.002851 -0.034058 +In 10.24715 6.9672 7.15644 0.008918 -0.024071 -0.001579 +In 6.9672 10.24715 7.15644 -0.024071 0.008918 -0.001579 +In 7.3227 7.3227 10.25712 -0.003201 -0.003201 0.002601 +In 1.50111 10.30631 7.38123 0.010002 0.015693 0.01195 +In 1.47419 7.34375 10.24424 0.000791 -0.013305 -0.007206 +In 10.30631 1.50111 7.38123 0.015693 0.010002 0.01195 +In 10.24813 7.32584 1.48473 -0.000809 -0.008886 0.007594 +In 7.34375 1.47419 10.24424 -0.013305 0.000791 -0.007206 +In 7.32584 10.24813 1.48473 -0.008886 -0.000809 0.007594 +In 10.24163 10.24163 4.40267 -0.002715 -0.002715 -0.008328 +In 10.24272 4.38494 10.27661 0.006301 -0.001646 -0.001584 +In 4.38494 10.24272 10.27661 -0.001646 0.006301 -0.001584 +In 7.30281 7.30281 4.37463 -0.009309 -0.009309 0.005919 +In 7.27365 4.3812 7.328 -0.014488 0.000489 -0.004948 +In 4.3812 7.27365 7.328 0.000489 -0.014488 -0.004948 +In 1.61234 1.61234 10.32698 0.019155 0.019155 0.004187 +In 1.46171 10.27218 1.46868 -0.002279 0.000581 -0.00202 +In 10.27218 1.46171 1.46868 0.000581 -0.002279 -0.00202 +In 1.45422 7.34444 4.42817 0.002743 -0.019214 0.007699 +In 1.47513 4.37989 7.31141 -0.000385 -0.007105 0.000744 +In 7.34444 1.45422 4.42817 -0.019214 0.002743 0.007699 +In 4.37989 1.47513 7.31141 -0.007105 -0.000385 0.000744 +In 7.32115 4.3933 1.45169 -0.00901 -0.002194 -0.006896 +In 4.3933 7.32115 1.45169 -0.002194 -0.00901 -0.006896 +In 10.26527 4.2923 4.28726 -0.002164 -0.008215 -0.000825 +In 4.2923 10.26527 4.28726 -0.008215 -0.002164 -0.000825 +In 4.39589 4.39589 10.26446 0.006665 0.006665 -0.00777 +In 1.47579 1.47579 4.39503 -0.00018 -0.00018 -0.007684 +In 1.47408 4.43704 1.49212 -0.004954 -0.010068 -0.001937 +In 4.43704 1.47408 1.49212 -0.010068 -0.004954 -0.001937 +In 4.38882 4.38882 4.38347 -0.007748 -0.007748 0.006373 +P 7.95607 7.95607 7.92333 -0.002825 -0.002825 0.009213 +P 0.19505 0.19505 8.87932 0.007872 0.007872 0.009865 +P 0.02978 8.7774 0.03883 -0.002102 -0.016166 -0.00291 +P 8.7774 0.02978 0.03883 -0.016166 -0.002102 -0.00291 +P 11.66331 8.80455 5.96594 0.015374 -0.001101 0.005465 +P 0.02403 5.82113 8.81161 0.011463 -0.00855 0.000504 +P 8.80455 11.66331 5.96594 -0.001101 0.015374 0.005465 +P 8.79298 5.87711 0.01026 0.004982 -0.004439 0.011077 +P 5.82113 0.02403 8.81161 -0.00855 0.011463 0.000504 +P 5.87711 8.79298 0.01026 -0.004439 0.004982 0.011077 +P 8.72461 5.66641 5.68756 -0.001546 -0.007353 -0.003762 +P 5.66641 8.72461 5.68756 -0.007353 -0.001546 -0.003762 +P 5.82476 5.82476 8.81485 0.014496 0.014496 0.007675 +P 2.9485 8.78344 8.786 0.005998 0.002744 0.004273 +P 8.78344 2.9485 8.786 0.002744 0.005998 0.004273 +P 8.7819 8.7819 2.94717 -0.003554 -0.003554 -0.000139 +P 2.96114 0.0194 0.04185 0.00496 0.016441 0.012942 +P 0.0194 2.96114 0.04185 0.016441 0.00496 0.012942 +P 0.00088 0.00088 2.95239 0.012886 0.012886 -0.0006 +P 2.9266 0.00514 5.8445 0.004394 0.014207 -0.007415 +P 0.00514 2.9266 5.8445 0.014207 0.004394 -0.007415 +P 2.92343 5.86443 -0.00398 -0.003161 -0.006477 -0.002149 +P 0.00176 5.8768 2.95178 0.005158 -0.00457 -0.001689 +P 5.86443 2.92343 -0.00398 -0.006477 -0.003161 -0.002149 +P 5.8768 0.00176 2.95178 -0.00457 0.005158 -0.001689 +P 2.9146 5.84361 5.84522 0.005008 0.004476 0.015552 +P 5.84361 2.9146 5.84522 0.004476 0.005008 0.015552 +P 5.84355 5.84355 2.90489 0.004414 0.004414 0.004924 +P 2.98349 2.98349 8.76469 -0.000831 -0.000831 -0.019572 +P 2.87523 8.76062 2.88031 -0.000471 -0.002167 -0.003507 +P 8.76062 2.87523 2.88031 -0.002167 -0.000471 -0.003507 +P 2.93132 2.93132 2.91895 0.000338 0.000338 0.019168 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31888599 stress="5.06057 4.24123 3.54704 4.24123 5.06057 3.54704 3.54704 3.54704 1.77469" pbc="T T T" +In 9.7793 9.7793 7.91178 0.013815 0.013815 -0.0473 +In 10.45622 10.45622 10.42054 0.013424 0.013424 -0.047552 +In 10.24696 6.96677 7.15701 0.013328 -0.027108 -0.002906 +In 6.96677 10.24696 7.15701 -0.027108 0.013328 -0.002906 +In 7.32426 7.32426 10.25882 -0.006403 -0.006403 -0.01701 +In 1.50255 10.30619 7.38057 9.9e-5 0.016409 0.022541 +In 1.47465 7.34314 10.24443 0.000118 -0.009206 -0.011911 +In 10.30619 1.50255 7.38057 0.016409 9.9e-5 0.022541 +In 10.24823 7.32526 1.48558 -0.005864 -0.005336 0.005699 +In 7.34314 1.47465 10.24443 -0.009206 0.000118 -0.011911 +In 7.32526 10.24823 1.48558 -0.005336 -0.005864 0.005699 +In 10.24171 10.24171 4.40251 -0.004381 -0.004381 -0.008247 +In 10.24364 4.38487 10.27746 0.001629 -0.002215 -0.003782 +In 4.38487 10.24364 10.27746 -0.002215 0.001629 -0.003782 +In 7.30236 7.30236 4.37458 -0.009043 -0.009043 0.005293 +In 7.27395 4.38148 7.32772 -0.019781 -0.000999 -0.002224 +In 4.38148 7.27395 7.32772 -0.000999 -0.019781 -0.002224 +In 1.61264 1.61264 10.32853 0.024701 0.024701 -0.002796 +In 1.45964 10.27245 1.46669 0.003019 -0.003857 0.006136 +In 10.27245 1.45964 1.46669 -0.003857 0.003019 0.006136 +In 1.45433 7.34412 4.4278 0.005857 -0.013961 0.014161 +In 1.4745 4.37897 7.31147 0.008048 -0.004958 0.002144 +In 7.34412 1.45433 4.4278 -0.013961 0.005857 0.014161 +In 4.37897 1.4745 7.31147 -0.004958 0.008048 0.002144 +In 7.32088 4.39278 1.45145 -0.00492 -0.00162 -0.003014 +In 4.39278 7.32088 1.45145 -0.00162 -0.00492 -0.003014 +In 10.26416 4.29119 4.28656 0.005145 -0.001394 0.007745 +In 4.29119 10.26416 4.28656 -0.001394 0.005145 0.007745 +In 4.39664 4.39664 10.26233 0.004968 0.004968 0.003603 +In 1.47593 1.47593 4.39611 -0.00012 -0.00012 -0.017497 +In 1.47367 4.43843 1.49278 -0.001713 -0.018237 -0.003005 +In 4.43843 1.47367 1.49278 -0.018237 -0.001713 -0.003005 +In 4.38942 4.38942 4.38385 -0.013308 -0.013308 0.004096 +P 7.95777 7.95777 7.92338 -0.013902 -0.013902 0.022312 +P 0.19695 0.19695 8.87919 -0.010605 -0.010605 0.007223 +P 0.02836 8.7766 0.03787 0.00092 -0.018559 -0.002096 +P 8.7766 0.02836 0.03787 -0.018559 0.00092 -0.002096 +P 11.66309 8.80459 5.96631 0.01947 -0.001483 0.003912 +P 0.02479 5.81995 8.81152 0.006385 -0.000318 0.003253 +P 8.80459 11.66309 5.96631 -0.001483 0.01947 0.003912 +P 8.79284 5.87694 0.01071 0.011488 -0.006124 0.012925 +P 5.81995 0.02479 8.81152 -0.000318 0.006385 0.003253 +P 5.87694 8.79284 0.01071 -0.006124 0.011488 0.012925 +P 8.7242 5.66648 5.68735 0.004198 -0.009253 -0.004669 +P 5.66648 8.7242 5.68735 -0.009253 0.004198 -0.004669 +P 5.8259 5.8259 8.8152 0.021325 0.021325 0.003287 +P 2.94937 8.78356 8.78624 0.002185 0.002187 0.006959 +P 8.78356 2.94937 8.78624 0.002187 0.002185 0.006959 +P 8.78146 8.78146 2.94787 -0.000769 -0.000769 -0.004263 +P 2.96067 0.01971 0.04244 0.012346 0.016426 0.016689 +P 0.01971 2.96067 0.04244 0.016426 0.012346 0.016689 +P 0.00078 0.00078 2.95236 0.015193 0.015193 0.001611 +P 2.92684 0.00526 5.84489 0.006477 0.009196 -0.018628 +P 0.00526 2.92684 5.84489 0.009196 0.006477 -0.018628 +P 2.92394 5.86436 -0.00412 -0.004825 -0.012256 -0.004329 +P 0.00136 5.87724 2.95295 0.003142 -0.011071 -0.004431 +P 5.86436 2.92394 -0.00412 -0.012256 -0.004825 -0.004329 +P 5.87724 0.00136 2.95295 -0.011071 0.003142 -0.004431 +P 2.91404 5.84306 5.84572 0.008379 0.008738 0.014855 +P 5.84306 2.91404 5.84572 0.008738 0.008379 0.014855 +P 5.84349 5.84349 2.90428 0.004525 0.004525 0.007342 +P 2.98359 2.98359 8.76496 -0.004645 -0.004645 -0.02041 +P 2.87444 8.76149 2.8796 -0.007291 -0.009315 -0.011413 +P 8.76149 2.87444 2.8796 -0.009315 -0.007291 -0.011413 +P 2.93138 2.93138 2.91896 0.001702 0.001702 0.021087 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3207419 stress="5.01919 4.31174 3.6247 4.31174 5.01919 3.6247 3.6247 3.6247 1.78973" pbc="T T T" +In 9.78229 9.78229 7.90319 -0.000372 -0.000372 -0.049223 +In 10.4554 10.4554 10.4139 0.005477 0.005477 -0.014231 +In 10.24801 6.96348 7.15754 0.001996 -0.008348 -0.002872 +In 6.96348 10.24801 7.15754 -0.008348 0.001996 -0.002872 +In 7.32589 7.32589 10.2596 0.002015 0.002015 0.011981 +In 1.50465 10.30765 7.38185 0.000662 0.012897 0.015551 +In 1.47533 7.34135 10.24352 0.003074 0.002124 -0.005796 +In 10.30765 1.50465 7.38185 0.012897 0.000662 0.015551 +In 10.24779 7.3239 1.48738 -0.004059 0.001596 0.003898 +In 7.34135 1.47533 10.24352 0.002124 0.003074 -0.005796 +In 7.3239 10.24779 1.48738 0.001596 -0.004059 0.003898 +In 10.24139 10.24139 4.40148 0.001596 0.001596 -0.000474 +In 10.24514 4.38454 10.27832 -0.000178 -0.0015 0.004963 +In 4.38454 10.24514 10.27832 -0.0015 -0.000178 0.004963 +In 7.30081 7.30081 4.37504 0.002466 0.002466 0.005668 +In 7.27243 4.38178 7.3271 -0.001599 0.004057 0.009497 +In 4.38178 7.27243 7.3271 0.004057 -0.001599 0.009497 +In 1.61552 1.61552 10.33049 0.009168 0.009168 -0.006778 +In 1.45694 10.27245 1.46441 0.002736 -0.008828 0.003946 +In 10.27245 1.45694 1.46441 -0.008828 0.002736 0.003946 +In 1.45507 7.34228 4.42868 0.007272 -0.001319 0.006796 +In 1.47438 4.37716 7.31176 0.007753 0.003956 -0.004754 +In 7.34228 1.45507 4.42868 -0.001319 0.007272 0.006796 +In 4.37716 1.47438 7.31176 0.003956 0.007753 -0.004754 +In 7.32 4.39188 1.4508 -0.00116 -0.001968 0.000934 +In 4.39188 7.32 1.4508 -0.001968 -0.00116 0.000934 +In 10.26307 4.28944 4.2863 0.004 0.000707 -0.001681 +In 4.28944 10.26307 4.2863 0.000707 0.004 -0.001681 +In 4.39822 4.39822 10.25961 0.00149 0.00149 0.002572 +In 1.47611 1.47611 4.39595 0.002009 0.002009 -0.014623 +In 1.4729 4.43863 1.49343 0.015003 -0.012841 0.008792 +In 4.43863 1.4729 1.49343 -0.012841 0.015003 0.008792 +In 4.38898 4.38898 4.3848 -0.003808 -0.003808 0.006358 +P 7.95885 7.95885 7.92566 0.00142 0.00142 0.00225 +P 0.19866 0.19866 8.87972 0.001415 0.001415 0.01394 +P 0.02639 8.77362 0.03626 -0.00317 0.004845 -0.011157 +P 8.77362 0.02639 0.03626 0.004845 -0.00317 -0.011157 +P 11.6647 8.8045 5.96725 0.012736 0.001765 0.00147 +P 0.02653 5.8182 8.81172 -0.000365 -0.001273 0.002948 +P 8.8045 11.6647 5.96725 0.001765 0.012736 0.00147 +P 8.79376 5.87607 0.01263 0.003459 -0.004241 -0.001137 +P 5.8182 0.02653 8.81172 -0.001273 -0.000365 0.002948 +P 5.87607 8.79376 0.01263 -0.004241 0.003459 -0.001137 +P 8.72401 5.66567 5.68657 0.002414 -0.008535 0.002311 +P 5.66567 8.72401 5.68657 -0.008535 0.002414 0.002311 +P 5.82967 5.82967 8.81604 0.001768 0.001768 -0.004077 +P 2.95085 8.78393 8.78728 -0.000533 -0.003552 0.001978 +P 8.78393 2.95085 8.78728 -0.003552 -0.000533 0.001978 +P 8.78074 8.78074 2.94848 -0.002358 -0.002358 -0.001491 +P 2.96121 0.02179 0.04495 0.003708 -0.001685 0.000205 +P 0.02179 2.96121 0.04495 -0.001685 0.003708 0.000205 +P 0.00215 0.00215 2.95248 0.00059 0.00059 -0.001013 +P 2.92783 0.00636 5.84361 -0.003275 -0.000266 -0.011 +P 0.00636 2.92783 5.84361 -0.000266 -0.003275 -0.011 +P 2.9242 5.86305 -0.00475 -0.00603 -0.015262 -0.003642 +P 0.0011 5.87677 2.9542 0.003303 -0.01414 -0.001532 +P 5.86305 2.9242 -0.00475 -0.015262 -0.00603 -0.003642 +P 5.87677 0.0011 2.9542 -0.01414 0.003303 -0.001532 +P 2.91406 5.84311 5.84791 0.00844 -0.004219 0.004599 +P 5.84311 2.91406 5.84791 -0.004219 0.00844 0.004599 +P 5.84385 5.84385 2.90411 -0.008881 -0.008881 0.007168 +P 2.98327 2.98327 8.76334 0.008257 0.008257 -0.005351 +P 2.87258 8.76183 2.87744 -0.008221 -0.016834 -0.001787 +P 8.76183 2.87258 2.87744 -0.016834 -0.008221 -0.001787 +P 2.93163 2.93163 2.92104 0.002642 0.002642 0.002262 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32108603 stress="4.99598 4.35053 3.6685 4.35053 4.99598 3.6685 3.6685 3.6685 1.79775" pbc="T T T" +In 9.78395 9.78395 7.89839 -0.008405 -0.008405 -0.049861 +In 10.45494 10.45494 10.41019 0.001066 0.001066 0.004243 +In 10.24859 6.96164 7.15784 -0.004258 0.002132 -0.002957 +In 6.96164 10.24859 7.15784 0.002132 -0.004258 -0.002957 +In 7.3268 7.3268 10.26004 0.006654 0.006654 0.028157 +In 1.50582 10.30846 7.38257 0.000801 0.010997 0.011821 +In 1.47571 7.34035 10.24301 0.004634 0.008571 -0.002416 +In 10.30846 1.50582 7.38257 0.010997 0.000801 0.011821 +In 10.24755 7.32314 1.48838 -0.003076 0.005588 0.002749 +In 7.34035 1.47571 10.24301 0.008571 0.004634 -0.002416 +In 7.32314 10.24755 1.48838 0.005588 -0.003076 0.002749 +In 10.24121 10.24121 4.4009 0.004907 0.004907 0.003786 +In 10.24598 4.38436 10.2788 -0.00121 -0.001112 0.009825 +In 4.38436 10.24598 10.2788 -0.001112 -0.00121 0.009825 +In 7.29995 7.29995 4.37529 0.00898 0.00898 0.005912 +In 7.27158 4.38195 7.32675 0.008485 0.006909 0.016139 +In 4.38195 7.27158 7.32675 0.006909 0.008485 0.016139 +In 1.61713 1.61713 10.33159 0.000506 0.000506 -0.009201 +In 1.45543 10.27245 1.46313 0.002684 -0.011606 0.002803 +In 10.27245 1.45543 1.46313 -0.011606 0.002684 0.002803 +In 1.45548 7.34125 4.42916 0.008002 0.005806 0.00278 +In 1.47431 4.37614 7.31192 0.007673 0.009049 -0.00863 +In 7.34125 1.45548 4.42916 0.005806 0.008002 0.00278 +In 4.37614 1.47431 7.31192 0.009049 0.007673 -0.00863 +In 7.31951 4.39137 1.45044 0.000995 -0.002052 0.003168 +In 4.39137 7.31951 1.45044 -0.002052 0.000995 0.003168 +In 10.26245 4.28847 4.28616 0.0035 0.001991 -0.006853 +In 4.28847 10.26245 4.28616 0.001991 0.0035 -0.006853 +In 4.3991 4.3991 10.25808 -0.000462 -0.000462 0.002165 +In 1.47622 1.47622 4.39586 0.003196 0.003196 -0.013237 +In 1.47247 4.43874 1.4938 0.024405 -0.009963 0.015336 +In 4.43874 1.47247 1.4938 -0.009963 0.024405 0.015336 +In 4.38873 4.38873 4.38534 0.001362 0.001362 0.007582 +P 7.95945 7.95945 7.92694 0.009962 0.009962 -0.008998 +P 0.19961 0.19961 8.88001 0.00804 0.00804 0.017662 +P 0.02528 8.77196 0.03537 -0.005381 0.017777 -0.016184 +P 8.77196 0.02528 0.03537 0.017777 -0.005381 -0.016184 +P 11.6656 8.80445 5.96777 0.009099 0.003492 3.1e-5 +P 0.0275 5.81723 8.81183 -0.004145 -0.001804 0.002771 +P 8.80445 11.6656 5.96777 0.003492 0.009099 3.1e-5 +P 8.79428 5.87559 0.01371 -0.001012 -0.003234 -0.008974 +P 5.81723 0.0275 8.81183 -0.001804 -0.004145 0.002771 +P 5.87559 8.79428 0.01371 -0.003234 -0.001012 -0.008974 +P 8.72391 5.66522 5.68614 0.001444 -0.008129 0.006202 +P 5.66522 8.72391 5.68614 -0.008129 0.001444 0.006202 +P 5.83177 5.83177 8.8165 -0.009146 -0.009146 -0.008305 +P 2.95167 8.78414 8.78786 -0.002075 -0.006751 -0.000762 +P 8.78414 2.95167 8.78786 -0.006751 -0.002075 -0.000762 +P 8.78034 8.78034 2.94882 -0.003245 -0.003245 4.3e-5 +P 2.96152 0.02294 0.04635 -0.001188 -0.011836 -0.009003 +P 0.02294 2.96152 0.04635 -0.011836 -0.001188 -0.009003 +P 0.00291 0.00291 2.95254 -0.007552 -0.007552 -0.002508 +P 2.92838 0.00697 5.84289 -0.008692 -0.005556 -0.00679 +P 0.00697 2.92838 5.84289 -0.005556 -0.008692 -0.00679 +P 2.92434 5.86231 -0.00511 -0.006689 -0.016989 -0.003267 +P 0.00095 5.87651 2.95489 0.003377 -0.015877 0.000119 +P 5.86231 2.92434 -0.00511 -0.016989 -0.006689 -0.003267 +P 5.87651 0.00095 2.95489 -0.015877 0.003377 0.000119 +P 2.91407 5.84314 5.84914 0.008417 -0.011478 -0.001114 +P 5.84314 2.91407 5.84914 -0.011478 0.008417 -0.001114 +P 5.84405 5.84405 2.90401 -0.016363 -0.016363 0.007015 +P 2.9831 2.9831 8.76243 0.015412 0.015412 0.003082 +P 2.87154 8.76202 2.87623 -0.008747 -0.021033 0.003565 +P 8.76202 2.87154 2.87623 -0.021033 -0.008747 0.003565 +P 2.93177 2.93177 2.92221 0.003155 0.003155 -0.008254 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32237331 stress="4.99919 4.22822 3.51524 4.22822 4.99919 3.51524 3.51524 3.51524 1.68489" pbc="T T T" +In 9.78517 9.78517 7.88676 0.006538 0.006538 -0.005142 +In 10.45447 10.45447 10.40591 -0.007748 -0.007748 -0.026725 +In 10.24887 6.95952 7.15789 0.000822 0.006767 -0.000226 +In 6.95952 10.24887 7.15789 0.006767 0.000822 -0.000226 +In 7.3287 7.3287 10.2637 0.003598 0.003598 -0.005242 +In 1.50741 10.31071 7.38479 -0.000813 0.005213 0.004704 +In 1.47671 7.34001 10.24209 -0.002128 0.003708 0.006772 +In 10.31071 1.50741 7.38479 0.005213 -0.000813 0.004704 +In 10.2469 7.32278 1.48997 0.010394 0.002572 -0.006783 +In 7.34001 1.47671 10.24209 0.003708 -0.002128 0.006772 +In 7.32278 10.2469 1.48997 0.002572 0.010394 -0.006783 +In 10.24152 10.24152 4.40058 0.003858 0.003858 0.007408 +In 10.24692 4.38401 10.28049 -0.00347 -0.001686 0.000105 +In 4.38401 10.24692 10.28049 -0.001686 -0.00347 0.000105 +In 7.29983 7.29983 4.37626 -0.000425 -0.000425 0.005943 +In 7.27143 4.38293 7.32808 0.009592 0.001644 0.008415 +In 4.38293 7.27143 7.32808 0.001644 0.009592 0.008415 +In 1.61925 1.61925 10.33199 0.003022 0.003022 -0.000763 +In 1.4538 10.27118 1.46181 0.001239 -0.008051 -0.000803 +In 10.27118 1.4538 1.46181 -0.008051 0.001239 -0.000803 +In 1.45689 7.34057 4.43009 -0.000855 -0.005665 0.004195 +In 1.47507 4.37584 7.31117 -0.00366 0.003286 -0.006824 +In 7.34057 1.45689 4.43009 -0.005665 -0.000855 0.004195 +In 4.37584 1.47507 7.31117 0.003286 -0.00366 -0.006824 +In 7.319 4.3905 1.45033 -0.009323 -0.002734 -0.002435 +In 4.3905 7.319 1.45033 -0.002734 -0.009323 -0.002435 +In 10.26205 4.28744 4.28523 -0.008374 -0.007257 -0.010373 +In 4.28744 10.26205 4.28523 -0.007257 -0.008374 -0.010373 +In 4.40018 4.40018 10.25637 0.001665 0.001665 0.004113 +In 1.4767 1.4767 4.39429 -0.002075 -0.002075 -0.006934 +In 1.47461 4.43779 1.49596 0.006254 -0.007127 0.001241 +In 4.43779 1.47461 1.49596 -0.007127 0.006254 0.001241 +In 4.38856 4.38856 4.38686 0.001517 0.001517 0.004891 +P 7.96131 7.96131 7.92758 -0.000513 -0.000513 0.006026 +P 0.20171 0.20171 8.88233 0.000339 0.000339 0.006953 +P 0.02328 8.77178 0.03244 -0.005151 0.008404 -0.005186 +P 8.77178 0.02328 0.03244 0.008404 -0.005151 -0.005186 +P 11.66775 8.80477 5.96844 0.003343 0.004657 -0.001479 +P 0.02828 5.81578 8.81228 -0.006693 0.000475 -0.001657 +P 8.80477 11.66775 5.96844 0.004657 0.003343 -0.001479 +P 8.79483 5.87462 0.0141 -0.00316 -0.000944 0.001882 +P 5.81578 0.02828 8.81228 0.000475 -0.006693 -0.001657 +P 5.87462 8.79483 0.0141 -0.000944 -0.00316 0.001882 +P 8.72393 5.66374 5.68627 -0.000816 -0.003575 0.001043 +P 5.66374 8.72393 5.68627 -0.003575 -0.000816 0.001043 +P 5.83346 5.83346 8.81619 -0.001773 -0.001773 0.010609 +P 2.9525 8.78367 8.78851 0.000498 0.003359 -0.000992 +P 8.78367 2.9525 8.78851 0.003359 0.000498 -0.000992 +P 8.77947 8.77947 2.94926 0.003272 0.003272 0.007814 +P 2.96177 0.02313 0.04715 -0.0066 -0.005199 0.00036 +P 0.02313 2.96177 0.04715 -0.005199 -0.0066 0.00036 +P 0.00306 0.00306 2.95235 -0.009623 -0.009623 -0.010292 +P 2.92813 0.00714 5.84123 -0.007004 -0.002065 0.003442 +P 0.00714 2.92813 5.84123 -0.002065 -0.007004 0.003442 +P 2.92379 5.85951 -0.00592 -0.001497 0.002483 0.000577 +P 0.00113 5.87443 2.9558 0.00724 0.001965 -0.00257 +P 5.85951 2.92379 -0.00592 0.002483 -0.001497 0.000577 +P 5.87443 0.00113 2.9558 0.001965 0.00724 -0.00257 +P 2.91501 5.84192 5.85059 0.008796 0.004088 -0.005043 +P 5.84192 2.91501 5.85059 0.004088 0.008796 -0.005043 +P 5.8425 5.8425 2.90467 -0.003625 -0.003625 0.004553 +P 2.98457 2.98457 8.76161 0.007843 0.007843 0.002822 +P 2.86925 8.75995 2.87507 0.00306 -0.005782 0.00709 +P 8.75995 2.86925 2.87507 -0.005782 0.00306 0.00709 +P 2.93229 2.93229 2.92279 0.003897 0.003897 0.003054 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.322468 stress="5.01458 4.19779 3.47564 4.19779 5.01458 3.47564 3.47564 3.47564 1.66946" pbc="T T T" +In 9.7855 9.7855 7.88358 0.010437 0.010437 0.007997 +In 10.45435 10.45435 10.40473 -0.010038 -0.010038 -0.034594 +In 10.24895 6.95894 7.15791 0.002162 0.008256 0.00053 +In 6.95894 10.24895 7.15791 0.008256 0.002162 0.00053 +In 7.32922 7.32922 10.2647 0.002686 0.002686 -0.014508 +In 1.50785 10.31132 7.38539 -0.001374 0.003495 0.002589 +In 1.47698 7.33992 10.24184 -0.004171 0.002463 0.009438 +In 10.31132 1.50785 7.38539 0.003495 -0.001374 0.002589 +In 10.24673 7.32268 1.4904 0.014154 0.001803 -0.009624 +In 7.33992 1.47698 10.24184 0.002463 -0.004171 0.009438 +In 7.32268 10.24673 1.4904 0.001803 0.014154 -0.009624 +In 10.2416 10.2416 4.40049 0.003576 0.003576 0.008424 +In 10.24717 4.38391 10.28096 -0.00419 -0.001774 -0.002761 +In 4.38391 10.24717 10.28096 -0.001774 -0.00419 -0.002761 +In 7.2998 7.2998 4.37653 -0.002945 -0.002945 0.005811 +In 7.27139 4.3832 7.32844 0.00996 9.6e-5 0.006099 +In 4.3832 7.27139 7.32844 9.6e-5 0.00996 0.006099 +In 1.61983 1.61983 10.33209 0.003553 0.003553 0.001498 +In 1.45335 10.27083 1.46145 0.000939 -0.007004 -0.001705 +In 10.27083 1.45335 1.46145 -0.007004 0.000939 -0.001705 +In 1.45728 7.34039 4.43035 -0.003469 -0.008672 0.004466 +In 1.47528 4.37576 7.31097 -0.006909 0.001779 -0.0062 +In 7.34039 1.45728 4.43035 -0.008672 -0.003469 0.004466 +In 4.37576 1.47528 7.31097 0.001779 -0.006909 -0.0062 +In 7.31885 4.39026 1.4503 -0.012044 -0.002754 -0.003926 +In 4.39026 7.31885 1.4503 -0.002754 -0.012044 -0.003926 +In 10.26195 4.28715 4.28497 -0.011551 -0.009647 -0.011206 +In 4.28715 10.26195 4.28497 -0.009647 -0.011551 -0.011206 +In 4.40047 4.40047 10.2559 0.002146 0.002146 0.004864 +In 1.47683 1.47683 4.39386 -0.003622 -0.003622 -0.004989 +In 1.47519 4.43753 1.49655 0.001137 -0.006241 -0.002773 +In 4.43753 1.47519 1.49655 -0.006241 0.001137 -0.002773 +In 4.38852 4.38852 4.38727 0.001628 0.001628 0.003938 +P 7.96182 7.96182 7.92776 -0.003309 -0.003309 0.01007 +P 0.20229 0.20229 8.88297 -0.001755 -0.001755 0.003989 +P 0.02273 8.77173 0.03164 -0.005028 0.005876 -0.00219 +P 8.77173 0.02273 0.03164 0.005876 -0.005028 -0.00219 +P 11.66834 8.80486 5.96862 0.001835 0.004948 -0.001938 +P 0.0285 5.81539 8.8124 -0.007364 0.001098 -0.002874 +P 8.80486 11.66834 5.96862 0.004948 0.001835 -0.001938 +P 8.79498 5.87436 0.01421 -0.003748 -0.000303 0.004857 +P 5.81539 0.0285 8.8124 0.001098 -0.007364 -0.002874 +P 5.87436 8.79498 0.01421 -0.000303 -0.003748 0.004857 +P 8.72394 5.66334 5.6863 -0.001437 -0.002341 -0.000337 +P 5.66334 8.72394 5.6863 -0.002341 -0.001437 -0.000337 +P 5.83392 5.83392 8.8161 0.000199 0.000199 0.015733 +P 2.95273 8.78354 8.78869 0.001211 0.006106 -0.001036 +P 8.78354 2.95273 8.78869 0.006106 0.001211 -0.001036 +P 8.77923 8.77923 2.94938 0.005047 0.005047 0.009915 +P 2.96184 0.02317 0.04737 -0.008072 -0.003387 0.002897 +P 0.02317 2.96184 0.04737 -0.003387 -0.008072 0.002897 +P 0.0031 0.0031 2.9523 -0.010185 -0.010185 -0.012428 +P 2.92806 0.00719 5.84077 -0.006534 -0.001097 0.006221 +P 0.00719 2.92806 5.84077 -0.001097 -0.006534 0.006221 +P 2.92364 5.85874 -0.00614 -5.5e-5 0.007793 0.001615 +P 0.00118 5.87386 2.95605 0.008308 0.006789 -0.003289 +P 5.85874 2.92364 -0.00614 0.007793 -5.5e-5 0.001615 +P 5.87386 0.00118 2.95605 0.006789 0.008308 -0.003289 +P 2.91527 5.84159 5.85098 0.008906 0.008292 -0.006125 +P 5.84159 2.91527 5.85098 0.008292 0.008906 -0.006125 +P 5.84208 5.84208 2.90484 -0.00017 -0.00017 0.003877 +P 2.98497 2.98497 8.76138 0.005795 0.005795 0.002733 +P 2.86862 8.75939 2.87476 0.006287 -0.001657 0.008042 +P 8.75939 2.86862 2.87476 -0.001657 0.006287 0.008042 +P 2.93244 2.93244 2.92296 0.004087 0.004087 0.006131 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32301858 stress="4.97778 4.22149 3.4652 4.22149 4.97778 3.4652 3.4652 3.4652 1.69944" pbc="T T T" +In 9.78736 9.78736 7.87823 -0.000507 -0.000507 -0.001267 +In 10.45293 10.45293 10.39841 -0.011377 -0.011377 -0.003272 +In 10.24935 6.95876 7.158 -0.004911 0.008674 -0.003457 +In 6.95876 10.24935 7.158 0.008674 -0.004911 -0.003457 +In 7.33056 7.33056 10.26499 0.001362 0.001362 -0.000144 +In 1.50854 10.31294 7.38689 -0.003127 -0.002009 -0.000606 +In 1.47703 7.34002 10.24244 -0.007439 0.001113 0.002017 +In 10.31294 1.50854 7.38689 -0.002009 -0.003127 -0.000606 +In 10.24802 7.32269 1.49014 0.00374 0.002829 -0.002815 +In 7.34002 1.47703 10.24244 0.001113 -0.007439 0.002017 +In 7.32269 10.24802 1.49014 0.002829 0.00374 -0.002815 +In 10.24219 10.24219 4.40129 5.7e-5 5.7e-5 0.00248 +In 10.24719 4.38351 10.28155 -0.002419 0.001546 0.00072 +In 4.38351 10.24719 10.28155 0.001546 -0.002419 0.00072 +In 7.29939 7.29939 4.37773 -0.002656 -0.002656 0.000482 +In 7.27246 4.38374 7.32987 0.001797 0.002317 0.003159 +In 4.38374 7.27246 7.32987 0.002317 0.001797 0.003159 +In 1.62138 1.62138 10.33248 0.003063 0.003063 0.002739 +In 1.45257 10.26933 1.46054 0.000402 -0.007494 0.001676 +In 10.26933 1.45257 1.46054 -0.007494 0.000402 0.001676 +In 1.45764 7.33901 4.43137 -0.00371 -0.00511 0.00234 +In 1.47488 4.3758 7.30985 -0.001605 0.002459 -0.002499 +In 7.33901 1.45764 4.43137 -0.00511 -0.00371 0.00234 +In 4.3758 1.47488 7.30985 0.002459 -0.001605 -0.002499 +In 7.31718 4.38947 1.44978 -0.00598 0.002863 0.002008 +In 4.38947 7.31718 1.44978 0.002863 -0.00598 0.002008 +In 10.26039 4.28548 4.28317 0.003648 0.001287 0.000598 +In 4.28548 10.26039 4.28317 0.001287 0.003648 0.000598 +In 4.4013 4.4013 10.25555 0.001208 0.001208 0.01061 +In 1.47667 1.47667 4.39243 -0.010442 -0.010442 -0.003597 +In 1.47648 4.43629 1.49739 -0.008794 -0.001406 -0.008858 +In 4.43629 1.47648 1.49739 -0.001406 -0.008794 -0.008858 +In 4.38862 4.38862 4.38855 0.003508 0.003508 -0.000822 +P 7.96245 7.96245 7.92927 0.004934 0.004934 -0.003593 +P 0.20322 0.20322 8.88468 0.00337 0.00337 -0.004084 +P 0.02107 8.77232 0.0298 -0.003564 0.006648 -0.005457 +P 8.77232 0.02107 0.0298 0.006648 -0.003564 -0.005457 +P 11.66971 8.8056 5.96876 0.000902 0.00244 0.00228 +P 0.02807 5.81473 8.81231 0.000455 0.004175 0.000374 +P 8.8056 11.66971 5.96876 0.00244 0.000902 0.00228 +P 8.79484 5.8738 0.01499 -0.003621 0.002638 0.005552 +P 5.81473 0.02807 8.81231 0.004175 0.000455 0.000374 +P 5.8738 8.79484 0.01499 0.002638 -0.003621 0.005552 +P 8.72379 5.66227 5.68633 0.006085 0.004147 -6.8e-5 +P 5.66227 8.72379 5.68633 0.004147 0.006085 -6.8e-5 +P 5.83485 5.83485 8.81776 0.002579 0.002579 0.005175 +P 2.95331 8.784 8.78892 -0.007871 0.004089 0.004048 +P 8.784 2.95331 8.78892 0.004089 -0.007871 0.004048 +P 8.77935 8.77935 2.95076 0.003708 0.003708 0.000339 +P 2.96104 0.02288 0.04814 -0.002249 0.001048 0.002653 +P 0.02288 2.96104 0.04814 0.001048 -0.002249 0.002653 +P 0.002 0.002 2.95075 -0.001598 -0.001598 -0.007198 +P 2.92717 0.00715 5.8406 0.000952 -0.002504 -0.00375 +P 0.00715 2.92717 5.8406 -0.002504 0.000952 -0.00375 +P 2.92334 5.85813 -0.00639 -0.002174 0.004371 0.000627 +P 0.00225 5.87353 2.95615 0.000674 0.000818 -0.00174 +P 5.85813 2.92334 -0.00639 0.004371 -0.002174 0.000627 +P 5.87353 0.00225 2.95615 0.000818 0.000674 -0.00174 +P 2.91681 5.84189 5.85105 0.002645 0.008656 0.006612 +P 5.84189 2.91681 5.85105 0.008656 0.002645 0.006612 +P 5.84123 5.84123 2.90565 0.005441 0.005441 -0.000666 +P 2.98644 2.98644 8.76126 -0.002021 -0.002021 -0.005119 +P 2.86811 8.75808 2.87507 -0.003011 -0.005615 -0.005933 +P 8.75808 2.86811 2.87507 -0.005615 -0.003011 -0.005933 +P 2.9332 2.9332 2.92398 0.000567 0.000567 0.008972 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32304328 stress="4.96824 4.22657 3.46257 4.22657 4.96824 3.46257 3.46257 3.46257 1.70726" pbc="T T T" +In 9.78783 9.78783 7.87689 -0.003222 -0.003222 -0.003722 +In 10.45257 10.45257 10.39682 -0.011767 -0.011767 0.004472 +In 10.24945 6.95871 7.15803 -0.006647 0.008767 -0.004446 +In 6.95871 10.24945 7.15803 0.008767 -0.006647 -0.004446 +In 7.33089 7.33089 10.26506 0.001079 0.001079 0.003467 +In 1.50872 10.31335 7.38726 -0.003525 -0.003334 -0.001349 +In 1.47705 7.34004 10.2426 -0.008274 0.000788 0.00024 +In 10.31335 1.50872 7.38726 -0.003334 -0.003525 -0.001349 +In 10.24835 7.3227 1.49008 0.001235 0.003078 -0.001164 +In 7.34004 1.47705 10.2426 0.000788 -0.008274 0.00024 +In 7.3227 10.24835 1.49008 0.003078 0.001235 -0.001164 +In 10.24233 10.24233 4.40149 -0.000774 -0.000774 0.001029 +In 10.2472 4.38341 10.2817 -0.001989 0.002345 0.001607 +In 4.38341 10.2472 10.2817 0.002345 -0.001989 0.001607 +In 7.29929 7.29929 4.37803 -0.00261 -0.00261 -0.000807 +In 7.27273 4.38387 7.33023 -0.000207 0.002869 0.002456 +In 4.38387 7.27273 7.33023 0.002869 -0.000207 0.002456 +In 1.62177 1.62177 10.33258 0.002969 0.002969 0.003069 +In 1.45238 10.26895 1.46031 0.000236 -0.007669 0.002482 +In 10.26895 1.45238 1.46031 -0.007669 0.000236 0.002482 +In 1.45772 7.33867 4.43163 -0.003785 -0.004265 0.00184 +In 1.47478 4.37581 7.30957 -0.000297 0.002643 -0.001612 +In 7.33867 1.45772 4.43163 -0.004265 -0.003785 0.00184 +In 4.37581 1.47478 7.30957 0.002643 -0.000297 -0.001612 +In 7.31676 4.38927 1.44965 -0.004515 0.004261 0.003485 +In 4.38927 7.31676 1.44965 0.004261 -0.004515 0.003485 +In 10.26 4.28506 4.28271 0.007438 0.004004 0.003522 +In 4.28506 10.26 4.28271 0.004004 0.007438 0.003522 +In 4.40151 4.40151 10.25546 0.00101 0.00101 0.012072 +In 1.47663 1.47663 4.39207 -0.012163 -0.012163 -0.003285 +In 1.4768 4.43598 1.4976 -0.011238 -0.000244 -0.010366 +In 4.43598 1.4768 1.4976 -0.000244 -0.011238 -0.010366 +In 4.38864 4.38864 4.38887 0.003987 0.003987 -0.001948 +P 7.9626 7.9626 7.92965 0.007023 0.007023 -0.007061 +P 0.20345 0.20345 8.88511 0.004666 0.004666 -0.006079 +P 0.02065 8.77246 0.02934 -0.003239 0.006855 -0.006303 +P 8.77246 0.02065 0.02934 0.006855 -0.003239 -0.006303 +P 11.67005 8.80579 5.96879 0.000701 0.001811 0.003328 +P 0.02796 5.81457 8.81228 0.002421 0.004943 0.001202 +P 8.80579 11.67005 5.96879 0.001811 0.000701 0.003328 +P 8.7948 5.87366 0.01518 -0.003594 0.003376 0.005746 +P 5.81457 0.02796 8.81228 0.004943 0.002421 0.001202 +P 5.87366 8.7948 0.01518 0.003376 -0.003594 0.005746 +P 8.72375 5.66201 5.68634 0.007997 0.005782 -1.2e-5 +P 5.66201 8.72375 5.68634 0.005782 0.007997 -1.2e-5 +P 5.83508 5.83508 8.81818 0.003204 0.003204 0.00252 +P 2.95346 8.78411 8.78898 -0.010174 0.003581 0.005325 +P 8.78411 2.95346 8.78898 0.003581 -0.010174 0.005325 +P 8.77938 8.77938 2.95111 0.003364 0.003364 -0.00206 +P 2.96084 0.0228 0.04833 -0.000788 0.002164 0.002611 +P 0.0228 2.96084 0.04833 0.002164 -0.000788 0.002611 +P 0.00172 0.00172 2.95036 0.000547 0.000547 -0.005899 +P 2.92695 0.00715 5.84055 0.00283 -0.002864 -0.006275 +P 0.00715 2.92695 5.84055 -0.002864 0.00283 -0.006275 +P 2.92326 5.85797 -0.00645 -0.002733 0.003492 0.000367 +P 0.00251 5.87344 2.95618 -0.001265 -0.000685 -0.00135 +P 5.85797 2.92326 -0.00645 0.003492 -0.002733 0.000367 +P 5.87344 0.00251 2.95618 -0.000685 -0.001265 -0.00135 +P 2.9172 5.84196 5.85107 0.001085 0.008774 0.009852 +P 5.84196 2.9172 5.85107 0.008774 0.001085 0.009852 +P 5.84101 5.84101 2.90585 0.006866 0.006866 -0.001809 +P 2.98681 2.98681 8.76123 -0.003987 -0.003987 -0.007112 +P 2.86799 8.75775 2.87514 -0.005382 -0.006641 -0.009474 +P 8.75775 2.86799 2.87514 -0.006641 -0.005382 -0.009474 +P 2.93339 2.93339 2.92424 -0.00031 -0.00031 0.00973 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32336949 stress="4.96964 4.20816 3.51604 4.20816 4.96964 3.51604 3.51604 3.51604 1.68405" pbc="T T T" +In 9.78852 9.78852 7.87334 0.002223 0.002223 -0.001179 +In 10.45032 10.45032 10.3937 -0.001028 -0.001028 -0.002246 +In 10.24887 6.95967 7.15754 0.006007 0.001808 0.002404 +In 6.95967 10.24887 7.15754 0.001808 0.006007 0.002404 +In 7.3318 7.3318 10.26565 0.00217 0.00217 0.001699 +In 1.50869 10.31388 7.38797 0.000323 0.00122 -0.003794 +In 1.47607 7.3402 10.24297 -0.004497 0.001158 -0.002478 +In 10.31388 1.50869 7.38797 0.00122 0.000323 -0.003794 +In 10.24924 7.32308 1.48978 -0.003006 0.004657 0.003362 +In 7.3402 1.47607 10.24297 0.001158 -0.004497 -0.002478 +In 7.32308 10.24924 1.48978 0.004657 -0.003006 0.003362 +In 10.24258 10.24258 4.40208 0.000618 0.000618 -0.003616 +In 10.24697 4.38347 10.28224 0.00076 0.003504 0.003499 +In 4.38347 10.24697 10.28224 0.003504 0.00076 0.003499 +In 7.29874 7.29874 4.37862 0.006306 0.006306 -0.002386 +In 7.27333 4.38453 7.33135 0.006855 0.002963 0.005433 +In 4.38453 7.27333 7.33135 0.002963 0.006855 0.005433 +In 1.62304 1.62304 10.33318 -0.000616 -0.000616 -0.000594 +In 1.45196 10.26714 1.46008 -0.000831 -6.6e-5 -0.001579 +In 10.26714 1.45196 1.46008 -6.6e-5 -0.000831 -0.001579 +In 1.45747 7.33735 4.43244 -0.001074 0.001439 -0.001185 +In 1.47452 4.37616 7.30872 -0.000207 0.000757 0.000775 +In 7.33735 1.45747 4.43244 0.001439 -0.001074 -0.001185 +In 4.37616 1.47452 7.30872 0.000757 -0.000207 0.000775 +In 7.31524 4.38933 1.44978 0.002112 0.002049 0.002179 +In 4.38933 7.31524 1.44978 0.002049 0.002112 0.002179 +In 10.26 4.28457 4.2821 0.000541 0.000876 -0.003009 +In 4.28457 10.26 4.2821 0.000876 0.000541 -0.003009 +In 4.40212 4.40212 10.25672 -0.004218 -0.004218 -0.000822 +In 1.47506 1.47506 4.39084 -0.005162 -0.005162 0.000554 +In 1.47617 4.43523 1.49683 -0.001295 -0.000406 0.000731 +In 4.43523 1.47617 1.49683 -0.000406 -0.001295 0.000731 +In 4.38918 4.38918 4.38937 0.003553 0.003553 0.003205 +P 7.96382 7.96382 7.92967 -0.001759 -0.001759 -0.000186 +P 0.20456 0.20456 8.88537 -0.001911 -0.001911 0.000694 +P 0.0193 8.77364 0.02751 -0.000207 -0.00279 0.001131 +P 8.77364 0.0193 0.02751 -0.00279 -0.000207 0.001131 +P 11.67094 8.80645 5.96927 -0.001173 -0.000845 -0.00064 +P 0.028 5.81479 8.81238 -0.004829 0.003615 -0.004023 +P 8.80645 11.67094 5.96927 -0.000845 -0.001173 -0.00064 +P 8.79428 5.87374 0.01633 0.000758 0.001982 0.002034 +P 5.81479 0.028 8.81238 0.003615 -0.004829 -0.004023 +P 5.87374 8.79428 0.01633 0.001982 0.000758 0.002034 +P 8.72463 5.66209 5.68636 0.00091 0.001316 -0.002164 +P 5.66209 8.72463 5.68636 0.001316 0.00091 -0.002164 +P 5.83601 5.83601 8.81944 0.000996 0.000996 0.000533 +P 2.95256 8.78481 8.78977 -0.003605 -0.002494 0.004475 +P 8.78481 2.95256 8.78977 -0.002494 -0.003605 0.004475 +P 8.77986 8.77986 2.95166 -0.001672 -0.001672 -0.00373 +P 2.96029 0.0229 0.0491 -0.001431 -0.005723 -0.003163 +P 0.0229 2.96029 0.0491 -0.005723 -0.001431 -0.003163 +P 0.00115 0.00115 2.94875 -0.002511 -0.002511 -0.002727 +P 2.92678 0.00678 5.83969 0.000593 -0.000305 -0.002458 +P 0.00678 2.92678 5.83969 -0.000305 0.000593 -0.002458 +P 2.92275 5.85805 -0.00655 -0.004322 0.001707 0.001058 +P 0.00298 5.87317 2.95608 -0.00509 -0.001079 -0.003174 +P 5.85805 2.92275 -0.00655 0.001707 -0.004322 0.001058 +P 5.87317 0.00298 2.95608 -0.001079 -0.00509 -0.003174 +P 2.91822 5.84321 5.85231 0.00051 0.00099 0.005597 +P 5.84321 2.91822 5.85231 0.00099 0.00051 0.005597 +P 5.84136 5.84136 2.90609 0.002547 0.002547 0.000847 +P 2.98717 2.98717 8.76029 0.001656 0.001656 -0.000962 +P 2.86704 8.75618 2.87417 0.00222 -0.003454 0.002225 +P 8.75618 2.86704 2.87417 -0.003454 0.00222 0.002225 +P 2.93379 2.93379 2.92602 -0.004089 -0.004089 -0.003555 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32337289 stress="4.97207 4.20625 3.52092 4.20625 4.97207 3.52092 3.52092 3.52092 1.68396" pbc="T T T" +In 9.7886 9.7886 7.87295 0.002918 0.002918 -0.001306 +In 10.45007 10.45007 10.39335 -0.00015 -0.00015 -0.003401 +In 10.24881 6.95978 7.15748 0.007322 0.001229 0.003078 +In 6.95978 10.24881 7.15748 0.001229 0.007322 0.003078 +In 7.3319 7.3319 10.26571 0.002474 0.002474 0.001585 +In 1.50869 10.31394 7.38804 0.000758 0.001826 -0.00397 +In 1.47596 7.34022 10.24301 -0.004247 0.001235 -0.002695 +In 10.31394 1.50869 7.38804 0.001826 0.000758 -0.00397 +In 10.24934 7.32312 1.48975 -0.003286 0.004914 0.003804 +In 7.34022 1.47596 10.24301 0.001235 -0.004247 -0.002695 +In 7.32312 10.24934 1.48975 0.004914 -0.003286 0.003804 +In 10.2426 10.2426 4.40215 0.000824 0.000824 -0.004005 +In 10.24694 4.38348 10.2823 0.001027 0.003662 0.003827 +In 4.38348 10.24694 10.2823 0.003662 0.001027 0.003827 +In 7.29868 7.29868 4.37869 0.007198 0.007198 -0.00242 +In 7.27339 4.38461 7.33148 0.007753 0.003121 0.005941 +In 4.38461 7.27339 7.33148 0.003121 0.007753 0.005941 +In 1.62318 1.62318 10.33324 -0.000795 -0.000795 -0.000907 +In 1.45191 10.26694 1.46006 -0.001013 0.000469 -0.002072 +In 10.26694 1.45191 1.46006 0.000469 -0.001013 -0.002072 +In 1.45744 7.33721 4.43253 -0.000831 0.00185 -0.001342 +In 1.47449 4.3762 7.30863 -0.000248 0.000646 0.000841 +In 7.33721 1.45744 4.43253 0.00185 -0.000831 -0.001342 +In 4.3762 1.47449 7.30863 0.000646 -0.000248 0.000841 +In 7.31507 4.38934 1.44979 0.002567 0.001823 0.002053 +In 4.38934 7.31507 1.44979 0.001823 0.002567 0.002053 +In 10.26 4.28452 4.28203 -0.000207 0.000449 -0.003842 +In 4.28452 10.26 4.28203 0.000449 -0.000207 -0.003842 +In 4.40218 4.40218 10.25686 -0.004674 -0.004674 -0.002011 +In 1.47488 1.47488 4.39071 -0.004617 -0.004617 0.000778 +In 1.4761 4.43515 1.49674 -0.000278 -0.000547 0.001828 +In 4.43515 1.4761 1.49674 -0.000547 -0.000278 0.001828 +In 4.38925 4.38925 4.38943 0.003623 0.003623 0.003883 +P 7.96396 7.96396 7.92967 -0.002716 -0.002716 0.000559 +P 0.20468 0.20468 8.88539 -0.002614 -0.002614 0.001385 +P 0.01914 8.77377 0.02731 0.000143 -0.003869 0.001958 +P 8.77377 0.01914 0.02731 -0.003869 0.000143 0.001958 +P 11.67103 8.80652 5.96933 -0.001386 -0.001117 -0.001058 +P 0.02801 5.81482 8.81239 -0.005599 0.00349 -0.004565 +P 8.80652 11.67103 5.96933 -0.001117 -0.001386 -0.001058 +P 8.79423 5.87375 0.01646 0.001247 0.00185 0.001628 +P 5.81482 0.02801 8.81239 0.00349 -0.005599 -0.004565 +P 5.87375 8.79423 0.01646 0.00185 0.001247 0.001628 +P 8.72473 5.6621 5.68636 0.000132 0.000853 -0.002391 +P 5.6621 8.72473 5.68636 0.000853 0.000132 -0.002391 +P 5.83612 5.83612 8.81958 0.000774 0.000774 0.000323 +P 2.95246 8.78489 8.78986 -0.002873 -0.003133 0.004403 +P 8.78489 2.95246 8.78986 -0.003133 -0.002873 0.004403 +P 8.77991 8.77991 2.95173 -0.002194 -0.002194 -0.003919 +P 2.96022 0.02291 0.04918 -0.001464 -0.006552 -0.003784 +P 0.02291 2.96022 0.04918 -0.006552 -0.001464 -0.003784 +P 0.00109 0.00109 2.94857 -0.002844 -0.002844 -0.00235 +P 2.92676 0.00674 5.83959 0.000358 -3.1e-5 -0.002054 +P 0.00674 2.92676 5.83959 -3.1e-5 0.000358 -0.002054 +P 2.9227 5.85806 -0.00656 -0.004472 0.001504 0.001145 +P 0.00303 5.87314 2.95607 -0.005498 -0.001125 -0.003371 +P 5.85806 2.9227 -0.00656 0.001504 -0.004472 0.001145 +P 5.87314 0.00303 2.95607 -0.001125 -0.005498 -0.003371 +P 2.91834 5.84335 5.85245 0.000438 0.000145 0.005137 +P 5.84335 2.91834 5.85245 0.000145 0.000438 0.005137 +P 5.84139 5.84139 2.90612 0.002072 0.002072 0.001137 +P 2.98721 2.98721 8.76018 0.002267 0.002267 -0.000282 +P 2.86693 8.75601 2.87406 0.00305 -0.003108 0.003491 +P 8.75601 2.86693 2.87406 -0.003108 0.00305 0.003491 +P 2.93383 2.93383 2.92622 -0.004518 -0.004518 -0.005032 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.26967562 stress="5.06723 4.13273 4.03718 4.13273 5.06723 4.03718 4.03718 4.03718 2.14241" pbc="T T T" +In 9.74979 9.74979 7.95283 0.059149 0.059149 -0.124129 +In 10.45158 10.45158 10.43744 0.098567 0.098567 -0.005549 +In 10.2474 6.96371 7.14462 0.029004 -0.009333 0.025914 +In 6.96371 10.2474 7.14462 -0.009333 0.029004 0.025914 +In 7.29702 7.29702 10.24853 0.006968 0.006968 0.005234 +In 1.50761 10.3209 7.38061 -0.059639 -0.013294 0.008509 +In 1.47017 7.34582 10.24176 -0.010464 -0.022222 0.013939 +In 10.3209 1.50761 7.38061 -0.013294 -0.059639 0.008509 +In 10.2539 7.32731 1.47807 0.01247 -0.012843 -0.005531 +In 7.34582 1.47017 10.24176 -0.022222 -0.010464 0.013939 +In 7.32731 10.2539 1.47807 -0.012843 0.01247 -0.005531 +In 10.23873 10.23873 4.39997 0.042134 0.042134 0.006366 +In 10.23654 4.37974 10.26377 0.033184 0.053919 0.033032 +In 4.37974 10.23654 10.26377 0.053919 0.033184 0.033032 +In 7.30442 7.30442 4.3791 0.031484 0.031484 0.024451 +In 7.26867 4.37813 7.32967 0.030645 0.034476 0.021692 +In 4.37813 7.26867 7.32967 0.034476 0.030645 0.021692 +In 1.6352 1.6352 10.31095 -0.114427 -0.114427 0.044416 +In 1.50743 10.26916 1.49772 -0.116285 0.02803 -0.06534 +In 10.26916 1.50743 1.49772 0.02803 -0.116285 -0.06534 +In 1.45631 7.32897 4.42481 -0.039243 0.002246 0.015757 +In 1.48474 4.37511 7.31289 -0.08597 0.117262 -0.053971 +In 7.32897 1.45631 4.42481 0.002246 -0.039243 0.015757 +In 4.37511 1.48474 7.31289 0.117262 -0.08597 -0.053971 +In 7.3136 4.40162 1.45471 -0.007427 -0.008638 -0.05124 +In 4.40162 7.3136 1.45471 -0.008638 -0.007427 -0.05124 +In 10.28858 4.2973 4.29593 -0.058008 0.021225 -0.031891 +In 4.2973 10.28858 4.29593 0.021225 -0.058008 -0.031891 +In 4.37341 4.37341 10.2838 0.051255 0.051255 -0.043549 +In 1.47161 1.47161 4.39685 0.011337 0.011337 -0.009579 +In 1.47252 4.41222 1.47433 0.037509 0.080974 0.07227 +In 4.41222 1.47252 1.47433 0.080974 0.037509 0.07227 +In 4.38614 4.38614 4.38535 0.014605 0.014605 0.022524 +P 7.93524 7.93524 7.912 0.017086 0.017086 0.016501 +P 0.20393 0.20393 8.88653 -0.083138 -0.083138 0.004393 +P 0.05621 8.79172 0.05806 -0.040959 -0.051026 -0.016497 +P 8.79172 0.05621 0.05806 -0.051026 -0.040959 -0.016497 +P 11.67067 8.80632 5.96272 -0.009934 -0.007855 0.013732 +P 0.02701 5.81388 8.80647 -0.014583 0.045163 -0.00515 +P 8.80632 11.67067 5.96272 -0.007855 -0.009934 0.013732 +P 8.79468 5.87245 0.0045 -0.024217 0.029915 0.01359 +P 5.81388 0.02701 8.80647 0.045163 -0.014583 -0.00515 +P 5.87245 8.79468 0.0045 0.029915 -0.024217 0.01359 +P 8.72764 5.65386 5.68104 -0.046593 0.064686 0.054008 +P 5.65386 8.72764 5.68104 0.064686 -0.046593 0.054008 +P 5.78966 5.78966 8.82043 0.136812 0.136812 -0.0323 +P 2.94487 8.78529 8.78206 -0.011149 -0.044349 -0.029963 +P 8.78529 2.94487 8.78206 -0.044349 -0.011149 -0.029963 +P 8.78149 8.78149 2.93962 -0.017931 -0.017931 0.018851 +P 2.96183 0.0205 0.02434 -0.0414 -0.012176 0.015435 +P 0.0205 2.96183 0.02434 -0.012176 -0.0414 0.015435 +P 0.00683 0.00683 2.94505 -0.030175 -0.030175 0.031768 +P 2.93817 0.0167 5.8445 -0.102356 0.012024 0.025641 +P 0.0167 2.93817 5.8445 0.012024 -0.102356 0.025641 +P 2.92065 5.85815 11.70134 -0.029468 0.0729 0.062994 +P 0.00671 5.85962 2.93568 0.048052 0.101437 0.006961 +P 5.85815 2.92065 11.70134 0.0729 -0.029468 0.062994 +P 5.85962 0.00671 2.93568 0.101437 0.048052 0.006961 +P 2.91971 5.84031 5.85268 -0.035809 -0.001217 -0.058127 +P 5.84031 2.91971 5.85268 -0.001217 -0.035809 -0.058127 +P 5.84654 5.84654 2.91917 -0.031738 -0.031738 -0.058662 +P 2.99087 2.99087 8.73879 -0.010999 -0.010999 0.153269 +P 2.9075 8.75107 2.90696 -0.097725 -0.001082 -0.064748 +P 8.75107 2.9075 2.90696 -0.001082 -0.097725 -0.064748 +P 2.93036 2.93036 2.92735 -0.02085 -0.02085 -0.056041 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345694 stress="4.95157 4.1816 3.47556 4.1816 4.95157 3.47556 3.47556 3.47556 1.68178" pbc="T T T" +In 9.78923 9.78923 7.8714 -0.000568 -0.000568 -0.002664 +In 10.44917 10.44917 10.39172 0.001953 0.001953 0.004925 +In 10.2495 6.96031 7.15768 -0.003902 -0.000398 -0.004081 +In 6.96031 10.2495 7.15768 -0.000398 -0.003902 -0.004081 +In 7.33256 7.33256 10.26614 0.000881 0.000881 0.000152 +In 1.50878 10.31437 7.38782 0.002953 -0.000217 -0.000842 +In 1.47505 7.34043 10.24283 -0.001727 -0.003472 -0.000595 +In 10.31437 1.50878 7.38782 -0.000217 0.002953 -0.000842 +In 10.24928 7.32388 1.49011 -0.002124 -0.000444 -8.8e-5 +In 7.34043 1.47505 10.24283 -0.003472 -0.001727 -0.000595 +In 7.32388 10.24928 1.49011 -0.000444 -0.002124 -8.8e-5 +In 10.2428 10.2428 4.40188 -0.002278 -0.002278 -0.002822 +In 10.24698 4.38395 10.28298 -0.002383 0.002343 -0.001498 +In 4.38395 10.24698 10.28298 0.002343 -0.002383 -0.001498 +In 7.29936 7.29936 4.37862 0.003153 0.003153 0.00128 +In 7.27459 4.38525 7.33265 0.004734 0.001452 0.001705 +In 4.38525 7.27459 7.33265 0.001452 0.004734 0.001705 +In 1.62357 1.62357 10.33336 -0.001984 -0.001984 -0.003457 +In 1.45162 10.2663 1.45971 0.001945 -0.002249 -0.000239 +In 10.2663 1.45162 1.45971 -0.002249 0.001945 -0.000239 +In 1.45724 7.33693 4.43268 0.00034 -0.002749 -0.00095 +In 1.47436 4.37642 7.30841 -0.001044 -0.000555 0.001434 +In 7.33693 1.45724 4.43268 -0.002749 0.00034 -0.00095 +In 4.37642 1.47436 7.30841 -0.000555 -0.001044 0.001434 +In 7.31479 4.38959 1.4501 0.001184 -0.000211 -0.001945 +In 4.38959 7.31479 1.4501 -0.000211 0.001184 -0.001945 +In 10.25998 4.28439 4.28131 -0.003316 8.2e-5 -0.001342 +In 4.28439 10.25998 4.28131 8.2e-5 -0.003316 -0.001342 +In 4.40184 4.40184 10.2571 0.001059 0.001059 -0.000315 +In 1.47369 1.47369 4.39033 0.001359 0.001359 -9.6e-5 +In 1.47583 4.43479 1.49667 -0.000162 -0.001803 0.001334 +In 4.43479 1.47583 1.49667 -0.001803 -0.000162 0.001334 +In 4.38991 4.38991 4.39011 -0.003009 -0.003009 0.001031 +P 7.96409 7.96409 7.92975 -0.000549 -0.000549 -0.000229 +P 0.20479 0.20479 8.88566 -0.001547 -0.001547 -0.000353 +P 0.01863 8.77374 0.02684 -0.002323 -0.001782 0.00249 +P 8.77374 0.01863 0.02684 -0.001782 -0.002323 0.00249 +P 11.6712 8.80663 5.96939 -0.000758 0.001142 -0.003997 +P 0.02733 5.81534 8.81185 -0.000247 -0.004097 0.001947 +P 8.80663 11.6712 5.96939 0.001142 -0.000758 -0.003997 +P 8.79418 5.87402 0.01711 0.001838 0.002203 0.001103 +P 5.81534 0.02733 8.81185 -0.004097 -0.000247 0.001947 +P 5.87402 8.79418 0.01711 0.002203 0.001838 0.001103 +P 8.72509 5.66224 5.68607 0.002762 0.002797 0.001648 +P 5.66224 8.72509 5.68607 0.002797 0.002762 0.001648 +P 5.83658 5.83658 8.82012 -0.00143 -0.00143 0.004373 +P 2.95175 8.78477 8.79071 0.001795 0.004044 0.00156 +P 8.78477 2.95175 8.79071 0.004044 0.001795 0.00156 +P 8.77982 8.77982 2.95145 0.002279 0.002279 0.001311 +P 2.95982 0.02213 0.04901 0.000101 -0.000229 -0.001621 +P 0.02213 2.95982 0.04901 -0.000229 0.000101 -0.001621 +P 0.00051 0.00051 2.94765 -0.001801 -0.001801 -0.002027 +P 2.92674 0.00659 5.839 0.001296 0.001184 -0.000144 +P 0.00659 2.92674 5.839 0.001184 0.001296 -0.000144 +P 2.92194 5.85827 -0.00646 -0.000931 0.00043 -0.000547 +P 0.00252 5.87289 2.95561 -0.00117 0.002204 -0.000927 +P 5.85827 2.92194 -0.00646 0.00043 -0.000931 -0.000547 +P 5.87289 0.00252 2.95561 0.002204 -0.00117 -0.000927 +P 2.91879 5.84385 5.85357 0.000894 0.00246 0.000851 +P 5.84385 2.91879 5.85357 0.00246 0.000894 0.000851 +P 5.84179 5.84179 2.90635 0.001267 0.001267 0.002786 +P 2.98763 2.98763 8.75978 -0.002733 -0.002733 0.000517 +P 2.86694 8.75501 2.87411 -0.00065 0.003478 0.001759 +P 8.75501 2.86694 2.87411 0.003478 -0.00065 0.001759 +P 2.93343 2.93343 2.92629 -0.000773 -0.000773 0.001556 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345544 stress="4.95153 4.18173 3.47562 4.18173 4.95153 3.47562 3.47562 3.47562 1.68194" pbc="T T T" +In 9.78924 9.78924 7.87136 -0.000549 -0.000549 -0.002988 +In 10.44915 10.44915 10.39167 0.001874 0.001874 0.004918 +In 10.24951 6.96032 7.15768 -0.003993 -0.000281 -0.004216 +In 6.96032 10.24951 7.15768 -0.000281 -0.003993 -0.004216 +In 7.33258 7.33258 10.26615 0.000966 0.000966 0.00018 +In 1.50878 10.31438 7.38782 0.003041 -0.000103 -0.000871 +In 1.47503 7.34044 10.24282 -0.001925 -0.003526 -0.000605 +In 10.31438 1.50878 7.38782 -0.000103 0.003041 -0.000871 +In 10.24928 7.3239 1.49012 -0.002128 -0.000339 -8.3e-5 +In 7.34044 1.47503 10.24282 -0.003526 -0.001925 -0.000605 +In 7.3239 10.24928 1.49012 -0.000339 -0.002128 -8.3e-5 +In 10.24281 10.24281 4.40187 -0.002379 -0.002379 -0.002786 +In 10.24698 4.38397 10.283 -0.002456 0.002421 -0.001464 +In 4.38397 10.24698 10.283 0.002421 -0.002456 -0.001464 +In 7.29937 7.29937 4.37862 0.003103 0.003103 0.001364 +In 7.27462 4.38527 7.33268 0.004909 0.00155 0.001827 +In 4.38527 7.27462 7.33268 0.00155 0.004909 0.001827 +In 1.62358 1.62358 10.33337 -0.001889 -0.001889 -0.00348 +In 1.45162 10.26628 1.4597 0.001925 -0.002531 -0.000288 +In 10.26628 1.45162 1.4597 -0.002531 0.001925 -0.000288 +In 1.45723 7.33692 4.43268 0.000263 -0.002959 -0.000868 +In 1.47435 4.37642 7.3084 -0.001093 -0.000553 0.001411 +In 7.33692 1.45723 4.43268 -0.002959 0.000263 -0.000868 +In 4.37642 1.47435 7.3084 -0.000553 -0.001093 0.001411 +In 7.31479 4.3896 1.45011 0.00105 -0.000188 -0.001938 +In 4.3896 7.31479 1.45011 -0.000188 0.00105 -0.001938 +In 10.25998 4.28439 4.28129 -0.003405 2.8e-5 -0.001461 +In 4.28439 10.25998 4.28129 2.8e-5 -0.003405 -0.001461 +In 4.40183 4.40183 10.25711 0.001058 0.001058 -0.000163 +In 1.47366 1.47366 4.39032 0.00137 0.00137 -0.000169 +In 1.47582 4.43478 1.49666 -0.000265 -0.001944 0.001257 +In 4.43478 1.47582 1.49666 -0.001944 -0.000265 0.001257 +In 4.38992 4.38992 4.39012 -0.002991 -0.002991 0.001155 +P 7.9641 7.9641 7.92975 -0.000522 -0.000522 -0.000238 +P 0.20479 0.20479 8.88567 -0.001531 -0.001531 -0.000438 +P 0.01862 8.77374 0.02683 -0.002372 -0.001769 0.002509 +P 8.77374 0.01862 0.02683 -0.001769 -0.002372 0.002509 +P 11.67121 8.80664 5.96939 -0.000766 0.001174 -0.004052 +P 0.02731 5.81535 8.81184 -0.000134 -0.004232 0.002097 +P 8.80664 11.67121 5.96939 0.001174 -0.000766 -0.004052 +P 8.79418 5.87402 0.01712 0.001848 0.00222 0.001078 +P 5.81535 0.02731 8.81184 -0.004232 -0.000134 0.002097 +P 5.87402 8.79418 0.01712 0.00222 0.001848 0.001078 +P 8.7251 5.66225 5.68606 0.002807 0.002847 0.001733 +P 5.66225 8.7251 5.68606 0.002847 0.002807 0.001733 +P 5.83659 5.83659 8.82013 -0.001461 -0.001461 0.004447 +P 2.95174 8.78477 8.79073 0.001918 0.004181 0.001478 +P 8.78477 2.95174 8.79073 0.004181 0.001918 0.001478 +P 8.77982 8.77982 2.95145 0.002375 0.002375 0.001405 +P 2.95981 0.02211 0.049 0.00016 -8.5e-5 -0.001574 +P 0.02211 2.95981 0.049 -8.5e-5 0.00016 -0.001574 +P 0.00049 0.00049 2.94762 -0.001794 -0.001794 -0.001972 +P 2.92674 0.00658 5.83898 0.001284 0.001182 -9.7e-5 +P 0.00658 2.92674 5.83898 0.001182 0.001284 -9.7e-5 +P 2.92192 5.85828 -0.00645 -0.000858 0.000368 -0.000582 +P 0.00251 5.87288 2.95559 -0.001092 0.002268 -0.000857 +P 5.85828 2.92192 -0.00645 0.000368 -0.000858 -0.000582 +P 5.87288 0.00251 2.95559 0.002268 -0.001092 -0.000857 +P 2.9188 5.84386 5.8536 0.000871 0.00248 0.000725 +P 5.84386 2.9188 5.8536 0.00248 0.000871 0.000725 +P 5.8418 5.8418 2.90636 0.001243 0.001243 0.002802 +P 2.98764 2.98764 8.75977 -0.002853 -0.002853 0.000572 +P 2.86694 8.75498 2.87412 -0.000727 0.003628 0.001715 +P 8.75498 2.86694 2.87412 0.003628 -0.000727 0.001715 +P 2.93342 2.93342 2.92629 -0.000719 -0.000719 0.001645 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32351167 stress="4.95589 4.20527 3.48373 4.20527 4.95589 3.48373 3.48373 3.48373 1.67534" pbc="T T T" +In 9.78944 9.78944 7.87035 0.001001 0.001001 0.001866 +In 10.44901 10.44901 10.39161 0.000726 0.000726 0.001129 +In 10.2493 6.9605 7.15723 0.002912 0.001294 0.001142 +In 6.9605 10.2493 7.15723 0.001294 0.002912 0.001142 +In 7.33297 7.33297 10.26635 0.000124 0.000124 0.000116 +In 1.50919 10.31455 7.38762 0.000452 -8.2e-5 -0.000592 +In 1.47441 7.34008 10.24267 -0.000614 -0.000787 -0.000231 +In 10.31455 1.50919 7.38762 -8.2e-5 0.000452 -0.000592 +In 10.24899 7.32418 1.49026 -0.000212 -0.000937 0.000401 +In 7.34008 1.47441 10.24267 -0.000787 -0.000614 -0.000231 +In 7.32418 10.24899 1.49026 -0.000937 -0.000212 0.000401 +In 10.24259 10.24259 4.40141 0.001019 0.001019 -0.000674 +In 10.24669 4.38447 10.2831 -0.000715 0.000407 0.001534 +In 4.38447 10.24669 10.2831 0.000407 -0.000715 0.001534 +In 7.30005 7.30005 4.37876 -0.000241 -0.000241 0.002249 +In 7.27574 4.38573 7.3334 0.000407 0.001301 0.000598 +In 4.38573 7.27574 7.3334 0.001301 0.000407 0.000598 +In 1.62351 1.62351 10.33298 -0.002618 -0.002618 -0.000132 +In 1.45174 10.2657 1.45952 0.000318 -9.0e-5 -0.000982 +In 10.2657 1.45174 1.45952 -9.0e-5 0.000318 -0.000982 +In 1.45718 7.33643 4.43264 0.0003 -0.002175 -0.000338 +In 1.47416 4.37644 7.30848 0.001095 0.000133 -0.000156 +In 7.33643 1.45718 4.43264 -0.002175 0.0003 -0.000338 +In 4.37644 1.47416 7.30848 0.000133 0.001095 -0.000156 +In 7.3148 4.38968 1.44999 -6.6e-5 -0.00079 -0.000168 +In 4.38968 7.3148 1.44999 -0.00079 -6.6e-5 -0.000168 +In 10.25954 4.28433 4.28081 0.001115 0.001862 0.001973 +In 4.28433 10.25954 4.28081 0.001862 0.001115 0.001973 +In 4.40181 4.40181 10.25719 -0.00149 -0.00149 0.001992 +In 1.47334 1.47334 4.39014 -0.000777 -0.000777 -0.000941 +In 1.47567 4.43439 1.49679 -0.001502 -0.000835 -0.000406 +In 4.43439 1.47567 1.49679 -0.000835 -0.001502 -0.000406 +In 4.38983 4.38983 4.39055 -0.001719 -0.001719 0.000739 +P 7.96409 7.96409 7.92975 -0.000333 -0.000333 0.000589 +P 0.20464 0.20464 8.88573 -0.002026 -0.002026 -0.003163 +P 0.01811 8.77351 0.02695 0.000313 -0.001249 2.0e-6 +P 8.77351 0.01811 0.02695 -0.001249 0.000313 2.0e-6 +P 11.67118 8.80683 5.9689 0.001137 0.00033 -0.001745 +P 0.02701 5.81504 8.81188 -0.001503 -0.000686 -0.002089 +P 8.80683 11.67118 5.9689 0.00033 0.001137 -0.001745 +P 8.79439 5.87441 0.01753 -0.001006 0.000663 -0.000902 +P 5.81504 0.02701 8.81188 -0.000686 -0.001503 -0.002089 +P 5.87441 8.79439 0.01753 0.000663 -0.001006 -0.000902 +P 8.7256 5.66266 5.68616 -0.001855 -0.001 -0.002022 +P 5.66266 8.7256 5.68616 -0.001 -0.001855 -0.002022 +P 5.8366 5.8366 8.82091 0.001196 0.001196 -0.000294 +P 2.95168 8.78524 8.79127 -0.000443 0.000744 0.000924 +P 8.78524 2.95168 8.79127 0.000744 -0.000443 0.000924 +P 8.78008 8.78008 2.95151 7.5e-5 7.5e-5 2.0e-5 +P 2.95967 0.02177 0.04873 0.000848 0.001291 -0.000786 +P 0.02177 2.95967 0.04873 0.001291 0.000848 -0.000786 +P 3.0e-5 3.0e-5 2.94699 0.001158 0.001158 -0.000756 +P 2.92689 0.00667 5.83873 0.002382 9.6e-5 -0.001527 +P 0.00667 2.92689 5.83873 9.6e-5 0.002382 -0.001527 +P 2.9215 5.85841 -0.00648 0.001387 -0.001679 0.000638 +P 0.00216 5.87306 2.9553 0.000622 -0.000358 0.000364 +P 5.85841 2.9215 -0.00648 -0.001679 0.001387 0.000638 +P 5.87306 0.00216 2.9553 -0.000358 0.000622 0.000364 +P 2.9191 5.84438 5.85416 0.001331 0.001462 0.001882 +P 5.84438 2.9191 5.85416 0.001462 0.001331 0.001882 +P 5.84211 5.84211 2.90681 -0.000265 -0.000265 0.001831 +P 2.98746 2.98746 8.75968 -0.000328 -0.000328 0.000653 +P 2.86685 8.75502 2.87435 -0.001179 -0.001411 -0.001213 +P 8.75502 2.86685 2.87435 -0.001411 -0.001179 -0.001213 +P 2.93316 2.93316 2.92652 0.001468 0.001468 0.002172 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3235109 stress="4.95777 4.20619 3.48398 4.20619 4.95777 3.48398 3.48398 3.48398 1.67699" pbc="T T T" +In 9.78945 9.78945 7.87026 0.001117 0.001117 0.002249 +In 10.449 10.449 10.3916 0.000669 0.000669 0.000876 +In 10.24928 6.96052 7.1572 0.00346 0.001429 0.001558 +In 6.96052 10.24928 7.1572 0.001429 0.00346 0.001558 +In 7.333 7.333 10.26637 2.5e-5 2.5e-5 9.5e-5 +In 1.50923 10.31456 7.3876 0.000256 -5.5e-5 -0.000579 +In 1.47436 7.34006 10.24265 -0.000495 -0.000614 -0.000189 +In 10.31456 1.50923 7.3876 -5.5e-5 0.000256 -0.000579 +In 10.24897 7.3242 1.49027 -1.0e-6 -0.001034 0.00041 +In 7.34006 1.47436 10.24265 -0.000614 -0.000495 -0.000189 +In 7.3242 10.24897 1.49027 -0.001034 -1.0e-6 0.00041 +In 10.24257 10.24257 4.40137 0.001315 0.001315 -0.000466 +In 10.24667 4.38451 10.28311 -0.000542 0.000227 0.00176 +In 4.38451 10.24667 10.28311 0.000227 -0.000542 0.00176 +In 7.3001 7.3001 4.37877 -0.000561 -0.000561 0.002316 +In 7.27583 4.38577 7.33346 2.6e-5 0.00126 0.000494 +In 4.38577 7.27583 7.33346 0.00126 2.6e-5 0.000494 +In 1.6235 1.6235 10.33295 -0.00267 -0.00267 0.000138 +In 1.45175 10.26565 1.45951 0.000204 0.000142 -0.00102 +In 10.26565 1.45175 1.45951 0.000142 0.000204 -0.00102 +In 1.45718 7.33639 4.43263 0.000306 -0.00213 -0.000275 +In 1.47415 4.37644 7.30849 0.001304 0.000174 -0.000301 +In 7.33639 1.45718 4.43263 -0.00213 0.000306 -0.000275 +In 4.37644 1.47415 7.30849 0.000174 0.001304 -0.000301 +In 7.31481 4.38969 1.44998 -0.00018 -0.000849 -6.0e-6 +In 4.38969 7.31481 1.44998 -0.000849 -0.00018 -6.0e-6 +In 10.25951 4.28433 4.28077 0.001492 0.002006 0.002253 +In 4.28433 10.25951 4.28077 0.002006 0.001492 0.002253 +In 4.40181 4.40181 10.25719 -0.0017 -0.0017 0.002163 +In 1.47331 1.47331 4.39012 -0.000928 -0.000928 -0.000998 +In 1.47566 4.43435 1.4968 -0.001593 -0.000761 -0.000557 +In 4.43435 1.47566 1.4968 -0.000761 -0.001593 -0.000557 +In 4.38982 4.38982 4.39059 -0.001624 -0.001624 0.000695 +P 7.96409 7.96409 7.92975 -0.00034 -0.00034 0.000644 +P 0.20463 0.20463 8.88573 -0.002043 -0.002043 -0.003351 +P 0.01807 8.77349 0.02696 0.000508 -0.00121 -0.000177 +P 8.77349 0.01807 0.02696 -0.00121 0.000508 -0.000177 +P 11.67118 8.80685 5.96886 0.001231 0.000224 -0.001576 +P 0.02699 5.81502 8.81188 -0.001586 -0.000405 -0.002364 +P 8.80685 11.67118 5.96886 0.000224 0.001231 -0.001576 +P 8.79441 5.87444 0.01756 -0.001222 0.000563 -0.001076 +P 5.81502 0.02699 8.81188 -0.000405 -0.001586 -0.002364 +P 5.87444 8.79441 0.01756 0.000563 -0.001222 -0.001076 +P 8.72565 5.6627 5.68616 -0.002182 -0.001255 -0.002291 +P 5.6627 8.72565 5.68616 -0.001255 -0.002182 -0.002291 +P 5.8366 5.8366 8.82097 0.001434 0.001434 -0.000653 +P 2.95168 8.78528 8.79132 -0.000546 0.000477 0.000816 +P 8.78528 2.95168 8.79132 0.000477 -0.000546 0.000816 +P 8.7801 8.7801 2.95151 -9.1e-5 -9.1e-5 -7.6e-5 +P 2.95966 0.02175 0.04871 0.000917 0.001386 -0.000697 +P 0.02175 2.95966 0.04871 0.001386 0.000917 -0.000697 +P -1.0e-5 -1.0e-5 2.94694 0.001361 0.001361 -0.000612 +P 2.9269 0.00668 5.8387 0.002428 -2.1e-5 -0.001596 +P 0.00668 2.9269 5.8387 -2.1e-5 0.002428 -0.001596 +P 2.92147 5.85842 -0.00649 0.001572 -0.00184 0.000712 +P 0.00213 5.87308 2.95527 0.000738 -0.000558 0.000479 +P 5.85842 2.92147 -0.00649 -0.00184 0.001572 0.000712 +P 5.87308 0.00213 2.95527 -0.000558 0.000738 0.000479 +P 2.91913 5.84442 5.8542 0.001306 0.001347 0.001894 +P 5.84442 2.91913 5.8542 0.001347 0.001306 0.001894 +P 5.84214 5.84214 2.90685 -0.000366 -0.000366 0.001691 +P 2.98745 2.98745 8.75967 -0.000156 -0.000156 0.000672 +P 2.86685 8.75503 2.87437 -0.001182 -0.001763 -0.001456 +P 8.75503 2.86685 2.87437 -0.001763 -0.001182 -0.001456 +P 2.93314 2.93314 2.92654 0.001598 0.001598 0.002184 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2717447 stress="5.08657 3.85284 3.69956 3.85284 5.08657 3.69956 3.69956 3.69956 2.06852" pbc="T T T" +In 9.74921 9.74921 7.95064 0.076363 0.076363 -0.093933 +In 10.4524 10.4524 10.43946 0.092163 0.092163 -0.045162 +In 10.24717 6.96354 7.14453 0.036767 -0.006577 0.030435 +In 6.96354 10.24717 7.14453 -0.006577 0.036767 0.030435 +In 7.29675 7.29675 10.2483 0.013333 0.013333 0.010716 +In 1.50728 10.32084 7.38059 -0.058498 -0.013364 0.009841 +In 1.47008 7.34562 10.24187 -0.00958 -0.020253 0.013147 +In 10.32084 1.50728 7.38059 -0.013364 -0.058498 0.009841 +In 10.25401 7.3271 1.47795 0.011607 -0.009752 -0.003584 +In 7.34562 1.47008 10.24187 -0.020253 -0.00958 0.013147 +In 7.3271 10.25401 1.47795 -0.009752 0.011607 -0.003584 +In 10.2393 10.2393 4.40011 0.03426 0.03426 0.004245 +In 10.23724 4.38066 10.2645 0.022497 0.040701 0.021926 +In 4.38066 10.23724 10.2645 0.040701 0.022497 0.021926 +In 7.30524 7.30524 4.37982 0.018278 0.018278 0.012958 +In 7.26944 4.37915 7.33055 0.018617 0.017609 0.006351 +In 4.37915 7.26944 7.33055 0.017609 0.018617 0.006351 +In 1.63484 1.63484 10.31092 -0.118218 -0.118218 0.049785 +In 1.50718 10.26893 1.49746 -0.122262 0.035969 -0.066352 +In 10.26893 1.50718 1.49746 0.035969 -0.122262 -0.066352 +In 1.45624 7.32885 4.42476 -0.041433 0.005311 0.018487 +In 1.48463 4.37643 7.31282 -0.091355 0.100927 -0.056878 +In 7.32885 1.45624 4.42476 0.005311 -0.041433 0.018487 +In 4.37643 1.48463 7.31282 0.100927 -0.091355 -0.056878 +In 7.31345 4.4017 1.45443 -0.004719 -0.011094 -0.05016 +In 4.4017 7.31345 1.45443 -0.011094 -0.004719 -0.05016 +In 10.29122 4.30045 4.29835 -0.105966 -0.032298 -0.074246 +In 4.30045 10.29122 4.29835 -0.032298 -0.105966 -0.074246 +In 4.37721 4.37721 10.28716 -0.007815 -0.007815 -0.099133 +In 1.47176 1.47176 4.39732 0.009587 0.009587 -0.020529 +In 1.47354 4.41366 1.47555 0.021245 0.060073 0.055451 +In 4.41366 1.47354 1.47555 0.060073 0.021245 0.055451 +In 4.387 4.387 4.38615 -0.001154 -0.001154 0.00889 +P 7.93569 7.93569 7.91203 0.009225 0.009225 0.017573 +P 0.20377 0.20377 8.88648 -0.088263 -0.088263 0.006016 +P 0.05602 8.79188 0.05791 -0.041082 -0.059533 -0.015222 +P 8.79188 0.05602 0.05791 -0.059533 -0.041082 -0.015222 +P 11.67071 8.8065 5.9629 -0.011606 -0.01235 0.011324 +P 0.0271 5.81393 8.80645 -0.017895 0.048464 -0.005055 +P 8.8065 11.67071 5.9629 -0.01235 -0.011606 0.011324 +P 8.7947 5.87253 0.00463 -0.026986 0.031076 0.012245 +P 5.81393 0.0271 8.80645 0.048464 -0.017895 -0.005055 +P 5.87253 8.7947 0.00463 0.031076 -0.026986 0.012245 +P 8.72776 5.65426 5.68142 -0.053764 0.062706 0.051292 +P 5.65426 8.72776 5.68142 0.062706 -0.053764 0.051292 +P 5.7903 5.7903 8.82061 0.136802 0.136802 -0.039374 +P 2.94436 8.78444 8.78125 -0.00238 -0.031549 -0.01663 +P 8.78444 2.94436 8.78125 -0.031549 -0.00238 -0.01663 +P 8.78099 8.78099 2.93973 -0.009406 -0.009406 0.018073 +P 2.96079 0.01963 0.02356 -0.025025 0.003569 0.031778 +P 0.01963 2.96079 0.02356 0.003569 -0.025025 0.031778 +P 0.0064 0.0064 2.94551 -0.02405 -0.02405 0.025203 +P 2.93726 0.01661 5.84416 -0.093309 0.01458 0.034964 +P 0.01661 2.93726 5.84416 0.01458 -0.093309 0.034964 +P 2.9207 5.85818 11.70175 -0.033481 0.079336 0.060378 +P 0.007 5.8598 2.93602 0.046784 0.107642 8.5e-5 +P 5.85818 2.9207 11.70175 0.079336 -0.033481 0.060378 +P 5.8598 0.007 2.93602 0.107642 0.046784 8.5e-5 +P 2.9186 5.83937 5.85168 -0.017262 0.017197 -0.044165 +P 5.83937 2.9186 5.85168 0.017197 -0.017262 -0.044165 +P 5.84557 5.84557 2.91821 -0.015524 -0.015524 -0.045319 +P 2.98705 2.98705 8.7362 0.052476 0.052476 0.202883 +P 2.9038 8.74829 2.90367 -0.0408 0.043804 -0.013742 +P 8.74829 2.9038 2.90367 0.043804 -0.0408 -0.013742 +P 2.92971 2.92971 2.92609 -0.010364 -0.010364 -0.036233 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.28997745 stress="5.06329 4.026 3.63902 4.026 5.06329 3.63902 3.63902 3.63902 1.99842" pbc="T T T" +In 9.7527 9.7527 7.94502 0.054684 0.054684 -0.070931 +In 10.4573 10.4573 10.43817 0.043518 0.043518 -0.025133 +In 10.24887 6.96313 7.14598 0.007176 0.010977 0.022418 +In 6.96313 10.24887 7.14598 0.010977 0.007176 0.022418 +In 7.29728 7.29728 10.24872 0.037097 0.037097 0.019584 +In 1.50425 10.32016 7.38106 -0.036298 -0.029746 0.010736 +In 1.46957 7.34454 10.24256 -2.4e-5 -0.006441 0.005559 +In 10.32016 1.50425 7.38106 -0.029746 -0.036298 0.010736 +In 10.25462 7.32652 1.47772 -0.010948 -0.000143 0.00466 +In 7.34454 1.46957 10.24256 -0.006441 -2.4e-5 0.005559 +In 7.32652 10.25462 1.47772 -0.000143 -0.010948 0.00466 +In 10.24125 10.24125 4.40038 0.005581 0.005581 0.004854 +In 10.23867 4.38308 10.26591 0.001724 0.013224 0.012361 +In 4.38308 10.23867 10.26591 0.013224 0.001724 0.012361 +In 7.30651 7.30651 4.38078 -0.004135 -0.004135 -0.010381 +In 7.27071 4.38048 7.33127 0.000428 -0.002108 -0.012122 +In 4.38048 7.27071 7.33127 -0.002108 0.000428 -0.012122 +In 1.62886 1.62886 10.31336 -0.078365 -0.078365 0.022042 +In 1.50104 10.27059 1.49408 -0.0939 0.014569 -0.048217 +In 10.27059 1.50104 1.49408 0.014569 -0.0939 -0.048217 +In 1.45417 7.32905 4.42565 -0.015732 0.031203 0.015519 +In 1.48008 4.382 7.30998 -0.030403 0.027491 -0.009877 +In 7.32905 1.45417 4.42565 0.031203 -0.015732 0.015519 +In 4.382 1.48008 7.30998 0.027491 -0.030403 -0.009877 +In 7.31315 4.40119 1.45183 0.016033 -0.013703 -0.016238 +In 4.40119 7.31315 1.45183 -0.013703 0.016033 -0.016238 +In 10.28722 4.3003 4.29581 -0.077964 -0.026556 -0.044366 +In 4.3003 10.28722 4.29581 -0.026556 -0.077964 -0.044366 +In 4.37856 4.37856 10.28383 0.025806 0.025806 -0.054238 +In 1.4723 1.4723 4.39653 0.007693 0.007693 -0.029211 +In 1.47506 4.41728 1.47883 0.000211 0.034153 0.028332 +In 4.41728 1.47506 1.47883 0.034153 0.000211 0.028332 +In 4.38734 4.38734 4.38696 -0.011623 -0.011623 -0.012847 +P 7.93635 7.93635 7.91291 0.030044 0.030044 0.014099 +P 0.19936 0.19936 8.88674 -0.043932 -0.043932 -0.0034 +P 0.05391 8.78902 0.05709 -0.046176 -0.032725 -0.03287 +P 8.78902 0.05391 0.05709 -0.032725 -0.046176 -0.03287 +P 11.67016 8.80597 5.96353 -0.012503 -0.008615 0.005465 +P 0.02626 5.81634 8.80619 -0.013976 0.036094 0.012587 +P 8.80597 11.67016 5.96353 -0.008615 -0.012503 0.005465 +P 8.79338 5.8741 0.00529 -0.011767 0.020285 0.008868 +P 5.81634 0.02626 8.80619 0.036094 -0.013976 0.012587 +P 5.8741 8.79338 0.00529 0.020285 -0.011767 0.008868 +P 8.72518 5.65752 5.68412 -0.013618 0.034298 0.025024 +P 5.65752 8.72518 5.68412 0.034298 -0.013618 0.025024 +P 5.79732 5.79732 8.81875 0.073022 0.073022 -0.01521 +P 2.94401 8.78249 8.78006 0.001343 -0.001102 0.007817 +P 8.78249 2.94401 8.78006 -0.001102 0.001343 0.007817 +P 8.7803 8.7803 2.94068 0.008932 0.008932 0.0102 +P 2.95908 0.0194 0.02477 0.00709 0.007359 0.045717 +P 0.0194 2.95908 0.02477 0.007359 0.00709 0.045717 +P 0.00502 0.00502 2.94696 -0.007949 -0.007949 0.016366 +P 2.93225 0.01728 5.84572 -0.041363 -0.016033 0.008903 +P 0.01728 2.93225 5.84572 -0.016033 -0.041363 0.008903 +P 2.91908 5.86209 11.70491 -0.007641 0.031618 0.013912 +P 0.00943 5.86518 2.93619 0.005719 0.053242 0.016205 +P 5.86209 2.91908 11.70491 0.031618 -0.007641 0.013912 +P 5.86518 0.00943 2.93619 0.053242 0.005719 0.016205 +P 2.91725 5.83978 5.84905 0.005383 0.029389 -0.018694 +P 5.83978 2.91725 5.84905 0.029389 0.005383 -0.018694 +P 5.84436 5.84436 2.91554 0.00244 0.00244 -0.021243 +P 2.98787 2.98787 8.74499 0.012978 0.012978 0.085071 +P 2.9001 8.74916 2.90149 -0.036262 0.038143 -0.023073 +P 8.74916 2.9001 2.90149 0.038143 -0.036262 -0.023073 +P 2.92891 2.92891 2.92373 0.002806 0.002806 -0.006874 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.29665137 stress="5.06153 4.20162 3.57668 4.20162 5.06153 3.57668 3.57668 3.57668 1.95414" pbc="T T T" +In 9.75636 9.75636 7.93914 0.032098 0.032098 -0.047357 +In 10.46244 10.46244 10.43681 -0.009002 -0.009002 -0.001189 +In 10.25066 6.96271 7.14751 -0.023946 0.029445 0.013717 +In 6.96271 10.25066 7.14751 0.029445 -0.023946 0.013717 +In 7.29784 7.29784 10.24915 0.062393 0.062393 0.029655 +In 1.50108 10.31944 7.38155 -0.012893 -0.046807 0.011573 +In 1.46903 7.3434 10.24329 0.009987 0.007907 -0.002314 +In 10.31944 1.50108 7.38155 -0.046807 -0.012893 0.011573 +In 10.25527 7.32592 1.47748 -0.034602 0.009728 0.013349 +In 7.3434 1.46903 10.24329 0.007907 0.009987 -0.002314 +In 7.32592 10.25527 1.47748 0.009728 -0.034602 0.013349 +In 10.24329 10.24329 4.40067 -0.024553 -0.024553 0.005925 +In 10.24017 4.38561 10.26738 -0.019628 -0.015117 0.002855 +In 4.38561 10.24017 10.26738 -0.015117 -0.019628 0.002855 +In 7.30785 7.30785 4.38179 -0.02719 -0.02719 -0.034588 +In 7.27203 4.38187 7.33202 -0.01844 -0.022589 -0.031059 +In 4.38187 7.27203 7.33202 -0.022589 -0.01844 -0.031059 +In 1.62261 1.62261 10.31591 -0.036708 -0.036708 -0.006931 +In 1.49463 10.27233 1.49054 -0.064314 -0.007711 -0.029475 +In 10.27233 1.49463 1.49054 -0.007711 -0.064314 -0.029475 +In 1.452 7.32927 4.42658 0.011246 0.058602 0.012895 +In 1.47532 4.38783 7.30702 0.030638 -0.047082 0.036711 +In 7.32927 1.452 4.42658 0.058602 0.011246 0.012895 +In 4.38783 1.47532 7.30702 -0.047082 0.030638 0.036711 +In 7.31284 4.40066 1.44912 0.037907 -0.01591 0.019145 +In 4.40066 7.31284 1.44912 -0.01591 0.037907 0.019145 +In 10.28304 4.30015 4.29315 -0.049737 -0.020305 -0.013864 +In 4.30015 10.28304 4.29315 -0.020305 -0.049737 -0.013864 +In 4.37998 4.37998 10.28035 0.061443 0.061443 -0.007254 +In 1.47286 1.47286 4.3957 0.005797 0.005797 -0.038476 +In 1.47664 4.42106 1.48227 -0.021093 0.007715 0.000768 +In 4.42106 1.47664 1.48227 0.007715 -0.021093 0.000768 +In 4.3877 4.3877 4.38781 -0.022421 -0.022421 -0.035432 +P 7.93704 7.93704 7.91383 0.051634 0.051634 0.010403 +P 0.19474 0.19474 8.88703 0.003804 0.003804 -0.015054 +P 0.05171 8.78604 0.05624 -0.051503 -0.004322 -0.051603 +P 8.78604 0.05171 0.05624 -0.004322 -0.051503 -0.051603 +P 11.66958 8.80542 5.9642 -0.013383 -0.004808 -0.000812 +P 0.02538 5.81886 8.80591 -0.009677 0.022989 0.03138 +P 8.80542 11.66958 5.9642 -0.004808 -0.013383 -0.000812 +P 8.792 5.87574 0.00599 0.004197 0.009 0.005407 +P 5.81886 0.02538 8.80591 0.022989 -0.009677 0.03138 +P 5.87574 8.792 0.00599 0.009 0.004197 0.005407 +P 8.72247 5.66094 5.68694 0.028196 0.004869 -0.002182 +P 5.66094 8.72247 5.68694 0.004869 0.028196 -0.002182 +P 5.80467 5.80467 8.81681 0.006412 0.006412 0.008513 +P 2.94365 8.78046 8.77881 0.00479 0.030371 0.033078 +P 8.78046 2.94365 8.77881 0.030371 0.00479 0.033078 +P 8.77958 8.77958 2.94166 0.02809 0.02809 0.001822 +P 2.9573 0.01916 0.02603 0.040301 0.010836 0.059908 +P 0.01916 2.9573 0.02603 0.010836 0.040301 0.059908 +P 0.00357 0.00357 2.94848 0.009181 0.009181 0.006852 +P 2.92701 0.01798 5.84735 0.012289 -0.046984 -0.016965 +P 0.01798 2.92701 5.84735 -0.046984 0.012289 -0.016965 +P 2.91738 5.86619 0.0007 0.018065 -0.017804 -0.03432 +P 0.01198 5.87081 2.93636 -0.037274 -0.003544 0.032012 +P 5.86619 2.91738 0.0007 -0.017804 0.018065 -0.03432 +P 5.87081 0.01198 2.93636 -0.003544 -0.037274 0.032012 +P 2.91583 5.84022 5.84629 0.028806 0.041863 0.007689 +P 5.84022 2.91583 5.84629 0.041863 0.028806 0.007689 +P 5.84309 5.84309 2.91275 0.020825 0.020825 0.003617 +P 2.98874 2.98874 8.75418 -0.029096 -0.029096 -0.034766 +P 2.89623 8.75008 2.8992 -0.031503 0.032195 -0.032573 +P 8.75008 2.89623 2.8992 0.032195 -0.031503 -0.032573 +P 2.92806 2.92806 2.92127 0.016328 0.016328 0.023621 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" +In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 +In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 +In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 +In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 +In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 +In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 +In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 +In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 +In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 +In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 +In 7.32629 10.25344 1.47819 0.005769 -0.021533 0.014158 +In 10.24254 10.24254 4.40112 -0.0124 -0.0124 0.005075 +In 10.23952 4.3856 10.26807 -0.004872 -0.010846 0.012979 +In 4.3856 10.23952 10.26807 -0.010846 -0.004872 0.012979 +In 7.3067 7.3067 4.38009 -0.015052 -0.015052 -0.022065 +In 7.2714 4.38102 7.33043 -0.002678 -0.008888 -0.011325 +In 4.38102 7.2714 7.33043 -0.008888 -0.002678 -0.011325 +In 1.61823 1.61823 10.31639 -0.004596 -0.004596 0.008864 +In 1.48855 10.27249 1.48755 -0.047763 -0.008838 -0.030308 +In 10.27249 1.48855 1.48755 -0.008838 -0.047763 -0.030308 +In 1.45191 7.33283 4.42767 0.013207 0.040392 0.002918 +In 1.47548 4.38707 7.30816 0.021495 -0.036378 0.021869 +In 7.33283 1.45191 4.42767 0.040392 0.013207 0.002918 +In 4.38707 1.47548 7.30816 -0.036378 0.021495 0.021869 +In 7.31498 4.39952 1.44931 0.024338 -0.013692 0.018551 +In 4.39952 7.31498 1.44931 -0.013692 0.024338 0.018551 +In 10.27861 4.29889 4.29139 -0.02282 -0.012569 -0.000511 +In 4.29889 10.27861 4.29139 -0.012569 -0.02282 -0.000511 +In 4.38414 4.38414 10.27869 0.030605 0.030605 -0.01482 +In 1.4734 1.4734 4.39312 0.004617 0.004617 -0.005158 +In 1.47594 4.42285 1.48352 -0.009797 0.018269 0.008382 +In 4.42285 1.47594 1.48352 0.018269 -0.009797 0.008382 +In 4.38649 4.38649 4.38599 -0.002236 -0.002236 -0.016869 +P 7.94035 7.94035 7.91477 0.03547 0.03547 0.020918 +P 0.19335 0.19335 8.88623 0.005798 0.005798 -0.020134 +P 0.04787 8.78473 0.05287 -0.039117 -0.005902 -0.035425 +P 8.78473 0.04787 0.05287 -0.005902 -0.039117 -0.035425 +P 11.66858 8.80494 5.96439 -0.012691 -0.000283 -0.00038 +P 0.0245 5.82111 8.80769 -0.004998 0.003836 0.016079 +P 8.80494 11.66858 5.96439 -0.000283 -0.012691 -0.00038 +P 8.79177 5.87685 0.00655 0.008838 -0.001583 0.005568 +P 5.82111 0.0245 8.80769 0.003836 -0.004998 0.016079 +P 5.87685 8.79177 0.00655 -0.001583 0.008838 0.005568 +P 8.72319 5.66243 5.6878 0.018372 0.000851 -0.007605 +P 5.66243 8.72319 5.6878 0.000851 0.018372 -0.007605 +P 5.80763 5.80763 8.81664 0.017236 0.017236 -7.2e-5 +P 2.9438 8.78155 8.78034 0.008463 0.014406 0.021664 +P 8.78155 2.9438 8.78034 0.014406 0.008463 0.021664 +P 8.781 8.781 2.94211 0.011459 0.011459 0.006112 +P 2.95907 0.01972 0.03004 0.019839 -0.000466 0.032114 +P 0.01972 2.95907 0.03004 -0.000466 0.019839 0.032114 +P 0.00361 0.00361 2.94941 -0.001109 -0.001109 0.004658 +P 2.9259 0.01544 5.84691 0.017273 -0.036717 -0.016085 +P 0.01544 2.9259 5.84691 -0.036717 0.017273 -0.016085 +P 2.91786 5.86656 -0.00018 0.01879 -0.019606 -0.023537 +P 0.01066 5.87257 2.93832 -0.033496 -0.008573 0.031884 +P 5.86656 2.91786 -0.00018 -0.019606 0.01879 -0.023537 +P 5.87257 0.01066 2.93832 -0.008573 -0.033496 0.031884 +P 2.91704 5.84286 5.84578 0.005454 0.010343 0.00461 +P 5.84286 2.91704 5.84578 0.010343 0.005454 0.00461 +P 5.84389 5.84389 2.91198 0.006221 0.006221 -0.005909 +P 2.98731 2.98731 8.75534 -0.017334 -0.017334 -0.008265 +P 2.893 8.75232 2.89646 -0.034881 0.018026 -0.035874 +P 8.75232 2.893 2.89646 0.018026 -0.034881 -0.035874 +P 2.92874 2.92874 2.92181 0.011328 0.011328 0.003097 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30941731 stress="5.18013 4.47655 3.95442 4.47655 5.18013 3.95442 3.95442 3.95442 1.78742" pbc="T T T" +In 9.76508 9.76508 7.9258 0.041914 0.041914 0.016984 +In 10.46589 10.46589 10.43532 -0.044961 -0.044961 -0.067177 +In 10.24847 6.9671 7.1512 0.002029 -0.007819 0.013856 +In 6.9671 10.24847 7.1512 -0.007819 0.002029 0.013856 +In 7.30852 7.30852 10.2544 0.034324 0.034324 -0.030882 +In 1.49595 10.31115 7.38391 0.029951 -0.002089 -0.016141 +In 1.47014 7.3436 10.24361 0.016646 0.011531 -3.2e-5 +In 10.31115 1.49595 7.38391 -0.002089 0.029951 -0.016141 +In 10.25026 7.32693 1.47942 0.001235 -0.001025 0.015668 +In 7.3436 1.47014 10.24361 0.011531 0.016646 -3.2e-5 +In 7.32693 10.25026 1.47942 -0.001025 0.001235 0.015668 +In 10.24125 10.24125 4.40191 0.008926 0.008926 0.003666 +In 10.23841 4.38559 10.26926 0.020838 -0.003259 0.030664 +In 4.38559 10.23841 10.26926 -0.003259 0.020838 0.030664 +In 7.3047 7.3047 4.37714 0.006205 0.006205 8.0e-5 +In 7.27031 4.37954 7.32769 0.025009 0.015651 0.023382 +In 4.37954 7.27031 7.32769 0.015651 0.025009 0.023382 +In 1.61064 1.61064 10.31723 0.051127 0.051127 0.03731 +In 1.47802 10.27275 1.48235 -0.018512 -0.010495 -0.032102 +In 10.27275 1.47802 1.48235 -0.010495 -0.018512 -0.032102 +In 1.45175 7.33901 4.42957 0.016764 0.009072 -0.014543 +In 1.47575 4.38576 7.31015 0.005534 -0.018106 -0.00338 +In 7.33901 1.45175 4.42957 0.009072 0.016764 -0.014543 +In 4.38576 1.47575 7.31015 -0.018106 0.005534 -0.00338 +In 7.3187 4.39756 1.44963 0.000851 -0.009915 0.017371 +In 4.39756 7.3187 1.44963 -0.009915 0.000851 0.017371 +In 10.27094 4.2967 4.28834 0.024146 0.001305 0.022885 +In 4.2967 10.27094 4.28834 0.001305 0.024146 0.022885 +In 4.39134 4.39134 10.27582 -0.022847 -0.022847 -0.026502 +In 1.47435 1.47435 4.38865 0.002486 0.002486 0.052422 +In 1.47473 4.42595 1.48569 0.009937 0.036812 0.021756 +In 4.42595 1.47473 1.48569 0.036812 0.009937 0.021756 +In 4.3844 4.3844 4.38285 0.033219 0.033219 0.015827 +P 7.9461 7.9461 7.91641 0.007584 0.007584 0.039638 +P 0.19093 0.19093 8.88485 0.009133 0.009133 -0.029593 +P 0.04121 8.78247 0.04703 -0.017773 -0.009028 -0.0075 +P 8.78247 0.04121 0.04703 -0.009028 -0.017773 -0.0075 +P 11.66684 8.80411 5.96471 -0.011397 0.007353 0.000142 +P 0.02296 5.82501 8.81076 0.002749 -0.029248 -0.010255 +P 8.80411 11.66684 5.96471 0.007353 -0.011397 0.000142 +P 8.79136 5.87878 0.00753 0.016813 -0.020057 0.005809 +P 5.82501 0.02296 8.81076 -0.029248 0.002749 -0.010255 +P 5.87878 8.79136 0.00753 -0.020057 0.016813 0.005809 +P 8.72446 5.66501 5.68929 0.001375 -0.006315 -0.017261 +P 5.66501 8.72446 5.68929 -0.006315 0.001375 -0.017261 +P 5.81276 5.81276 8.81634 0.035959 0.035959 -0.015492 +P 2.94408 8.78345 8.783 0.014529 -0.013163 0.001859 +P 8.78345 2.94408 8.783 -0.013163 0.014529 0.001859 +P 8.78345 8.78345 2.9429 -0.017481 -0.017481 0.013261 +P 2.96214 0.0207 0.03699 -0.016526 -0.020714 -0.016257 +P 0.0207 2.96214 0.03699 -0.020714 -0.016526 -0.016257 +P 0.00368 0.00368 2.95104 -0.018958 -0.018958 0.000805 +P 2.92398 0.01102 5.84616 0.025735 -0.019092 -0.014694 +P 0.01102 2.92398 5.84616 -0.019092 0.025735 -0.014694 +P 2.91869 5.86722 -0.00171 0.020167 -0.022762 -0.004941 +P 0.00836 5.87563 2.94173 -0.027065 -0.017329 0.031518 +P 5.86722 2.91869 -0.00171 -0.022762 0.020167 -0.004941 +P 5.87563 0.00836 2.94173 -0.017329 -0.027065 0.031518 +P 2.91915 5.84744 5.8449 -0.03507 -0.04426 -0.001717 +P 5.84744 2.91915 5.8449 -0.04426 -0.03507 -0.001717 +P 5.84527 5.84527 2.91066 -0.019304 -0.019304 -0.022646 +P 2.98483 2.98483 8.75735 0.002874 0.002874 0.036317 +P 2.88739 8.7562 2.89171 -0.04088 -0.006649 -0.041645 +P 8.7562 2.88739 2.89171 -0.006649 -0.04088 -0.041645 +P 2.92991 2.92991 2.92274 0.002318 0.002318 -0.032901 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.314558 stress="5.10273 4.29063 3.7023 4.29063 5.10273 3.7023 3.7023 3.7023 1.8564" pbc="T T T" +In 9.77103 9.77103 7.92319 0.01309 0.01309 -0.025924 +In 10.46332 10.46332 10.42949 -0.032833 -0.032833 -0.02812 +In 10.24798 6.96777 7.1534 -0.000374 -0.012574 0.00661 +In 6.96777 10.24798 7.1534 -0.012574 -0.000374 0.00661 +In 7.31444 7.31444 10.25348 0.01735 0.01735 0.017263 +In 1.49682 10.30851 7.38332 0.032313 0.007145 -0.015032 +In 1.47181 7.34458 10.2437 0.00817 -0.008603 0.002572 +In 10.30851 1.49682 7.38332 0.007145 0.032313 -0.015032 +In 10.24888 7.32714 1.48125 0.007342 -0.010456 0.013297 +In 7.34458 1.47181 10.2437 -0.008603 0.00817 0.002572 +In 7.32714 10.24888 1.48125 -0.010456 0.007342 0.013297 +In 10.24136 10.24136 4.40257 0.004574 0.004574 -0.003336 +In 10.23955 4.38532 10.27228 0.019211 -0.001542 0.015186 +In 4.38532 10.23955 10.27228 -0.001542 0.019211 0.015186 +In 7.30427 7.30427 4.37576 -0.002958 -0.002958 0.004396 +In 7.2718 4.3801 7.32827 0.009696 0.008838 0.003065 +In 4.3801 7.2718 7.32827 0.008838 0.009696 0.003065 +In 1.61118 1.61118 10.32061 0.024115 0.024115 0.027635 +In 1.4716 10.27203 1.47735 -0.016965 0.002416 -0.026728 +In 10.27203 1.4716 1.47735 0.002416 -0.016965 -0.026728 +In 1.45302 7.34262 4.42929 0.004018 -0.014931 -0.010926 +In 1.47631 4.3837 7.3108 -0.009923 -0.014491 -0.003026 +In 7.34262 1.45302 4.42929 -0.014931 0.004018 -0.010926 +In 4.3837 1.47631 7.3108 -0.014491 -0.009923 -0.003026 +In 7.32051 4.39584 1.45117 -0.01073 -0.005974 -0.002293 +In 4.39584 7.32051 1.45117 -0.005974 -0.01073 -0.002293 +In 10.26928 4.29578 4.28875 -0.001478 -0.01386 -0.003169 +In 4.29578 10.26928 4.28875 -0.01386 -0.001478 -0.003169 +In 4.39288 4.39288 10.27236 -0.003321 -0.003321 -0.032215 +In 1.47499 1.47499 4.39076 0.000787 0.000787 0.031381 +In 1.47496 4.43035 1.48845 -0.003373 0.021012 0.009229 +In 4.43035 1.47496 1.48845 0.021012 -0.003373 0.009229 +In 4.38608 4.38608 4.38265 0.017276 0.017276 0.01344 +P 7.9494 7.9494 7.92034 0.017856 0.017856 0.002994 +P 0.19053 0.19053 8.88183 0.035891 0.035891 -0.003018 +P 0.03667 8.78069 0.04369 -0.013156 -0.009689 -0.005997 +P 8.78069 0.03667 0.04369 -0.009689 -0.013156 -0.005997 +P 11.66512 8.80431 5.96487 -0.001831 0.003023 0.005497 +P 0.02247 5.8245 8.81137 0.015234 -0.029252 -0.007977 +P 8.80431 11.66512 5.96487 0.003023 -0.001831 0.005497 +P 8.79252 5.87807 0.00845 0.000369 -0.008621 0.006159 +P 5.8245 0.02247 8.81137 -0.029252 0.015234 -0.007977 +P 5.87807 8.79252 0.00845 -0.008621 0.000369 0.006159 +P 8.72516 5.66571 5.68861 -0.008678 -0.004135 -0.008144 +P 5.66571 8.72516 5.68861 -0.004135 -0.008678 -0.008144 +P 5.81804 5.81804 8.81495 0.013455 0.013455 0.004465 +P 2.94537 8.78328 8.78439 0.015164 -0.003144 -0.00061 +P 8.78328 2.94537 8.78439 -0.003144 0.015164 -0.00061 +P 8.78321 8.78321 2.94433 -0.013495 -0.013495 0.011541 +P 2.96225 0.01949 0.03894 -0.014746 0.000862 -0.00468 +P 0.01949 2.96225 0.03894 0.000862 -0.014746 -0.00468 +P 0.00219 0.00219 2.95187 -0.003835 -0.003835 -0.003129 +P 2.92514 0.00742 5.84463 0.010404 0.007475 0.00573 +P 0.00742 2.92514 5.84463 0.007475 0.010404 0.00573 +P 2.9207 5.8657 -0.00283 0.009097 -0.004943 -0.000171 +P 0.00512 5.87567 2.94585 -0.005583 -0.00052 0.01644 +P 5.8657 2.9207 -0.00283 -0.004943 0.009097 -0.000171 +P 5.87567 0.00512 2.94585 -0.00052 -0.005583 0.01644 +P 2.91733 5.84604 5.84435 -0.016741 -0.022185 0.009468 +P 5.84604 2.91733 5.84435 -0.022185 -0.016741 0.009468 +P 5.84437 5.84437 2.90822 -0.005705 -0.005705 -0.010193 +P 2.98391 2.98391 8.7612 0.006303 0.006303 0.005173 +P 2.88149 8.75748 2.88615 -0.007497 0.006525 -0.007943 +P 8.75748 2.88149 2.88615 0.006525 -0.007497 -0.007943 +P 2.93064 2.93064 2.92055 -0.000871 -0.000871 -0.005467 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31562857 stress="5.04755 4.15765 3.52102 4.15765 5.04755 3.52102 3.52102 3.52102 1.90941" pbc="T T T" +In 9.77535 9.77535 7.92131 -0.007704 -0.007704 -0.057605 +In 10.46145 10.46145 10.42527 -0.024202 -0.024202 0.000867 +In 10.24763 6.96826 7.155 -0.002053 -0.016002 0.001342 +In 6.96826 10.24763 7.155 -0.016002 -0.002053 0.001342 +In 7.31874 7.31874 10.25282 0.004736 0.004736 0.052886 +In 1.49746 10.30661 7.38289 0.034123 0.013828 -0.014248 +In 1.47301 7.34529 10.24377 0.00197 -0.02318 0.004536 +In 10.30661 1.49746 7.38289 0.013828 0.034123 -0.014248 +In 10.24787 7.3273 1.48258 0.011807 -0.017321 0.011589 +In 7.34529 1.47301 10.24377 -0.02318 0.00197 0.004536 +In 7.3273 10.24787 1.48258 -0.017321 0.011807 0.011589 +In 10.24144 10.24144 4.40305 0.001431 0.001431 -0.008473 +In 10.24039 4.38512 10.27446 0.018025 -0.000245 0.003901 +In 4.38512 10.24039 10.27446 -0.000245 0.018025 0.003901 +In 7.30395 7.30395 4.37476 -0.009597 -0.009597 0.007547 +In 7.27288 4.3805 7.3287 -0.001315 0.004023 -0.011475 +In 4.3805 7.27288 7.3287 0.004023 -0.001315 -0.011475 +In 1.61157 1.61157 10.32306 0.004832 0.004832 0.020808 +In 1.46695 10.27151 1.47372 -0.015509 0.011965 -0.022552 +In 10.27151 1.46695 1.47372 0.011965 -0.015509 -0.022552 +In 1.45394 7.34525 4.42909 -0.005194 -0.032256 -0.008257 +In 1.47673 4.3822 7.31128 -0.021128 -0.011825 -0.002804 +In 7.34525 1.45394 4.42909 -0.032256 -0.005194 -0.008257 +In 4.3822 1.47673 7.31128 -0.011825 -0.021128 -0.002804 +In 7.32183 4.3946 1.45229 -0.019147 -0.003065 -0.016603 +In 4.3946 7.32183 1.45229 -0.003065 -0.019147 -0.016603 +In 10.26808 4.29511 4.28904 -0.019821 -0.024697 -0.022067 +In 4.29511 10.26808 4.28904 -0.024697 -0.019821 -0.022067 +In 4.394 4.394 10.26985 0.010686 0.010686 -0.036234 +In 1.47545 1.47545 4.39228 -0.000407 -0.000407 0.016238 +In 1.47513 4.43354 1.49045 -0.012876 0.009659 0.000297 +In 4.43354 1.47513 1.49045 0.009659 -0.012876 0.000297 +In 4.38729 4.38729 4.3825 0.005737 0.005737 0.011822 +P 7.95179 7.95179 7.9232 0.025339 0.025339 -0.024143 +P 0.19024 0.19024 8.87964 0.055041 0.055041 0.016023 +P 0.03338 8.7794 0.04127 -0.009835 -0.010272 -0.004978 +P 8.7794 0.03338 0.04127 -0.010272 -0.009835 -0.004978 +P 11.66387 8.80445 5.96499 0.005114 -0.00022 0.009325 +P 0.02211 5.82412 8.81182 0.024231 -0.029297 -0.006348 +P 8.80445 11.66387 5.96499 -0.00022 0.005114 0.009325 +P 8.79335 5.87756 0.00912 -0.011555 -0.000287 0.006381 +P 5.82412 0.02211 8.81182 -0.029297 0.024231 -0.006348 +P 5.87756 8.79335 0.00912 -0.000287 -0.011555 0.006381 +P 8.72566 5.66622 5.68811 -0.01601 -0.002542 -0.001521 +P 5.66622 8.72566 5.68811 -0.002542 -0.01601 -0.001521 +P 5.82187 5.82187 8.81395 -0.002757 -0.002757 0.018731 +P 2.9463 8.78316 8.7854 0.015623 0.00415 -0.002439 +P 8.78316 2.9463 8.7854 0.00415 0.015623 -0.002439 +P 8.78302 8.78302 2.94537 -0.0106 -0.0106 0.0103 +P 2.96233 0.01862 0.04035 -0.013695 0.016347 0.003672 +P 0.01862 2.96233 0.04035 0.016347 -0.013695 0.003672 +P 0.00111 0.00111 2.95247 0.007054 0.007054 -0.006207 +P 2.92598 0.00481 5.84352 -0.000884 0.026858 0.020654 +P 0.00481 2.92598 5.84352 0.026858 -0.000884 0.020654 +P 2.92215 5.8646 -0.00363 0.001009 0.007947 0.003376 +P 0.00276 5.8757 2.94884 0.010087 0.011718 0.005396 +P 5.8646 2.92215 -0.00363 0.007947 0.001009 0.003376 +P 5.8757 0.00276 2.94884 0.011718 0.010087 0.005396 +P 2.91601 5.84503 5.84395 -0.003566 -0.006322 0.017376 +P 5.84503 2.91601 5.84395 -0.006322 -0.003566 0.017376 +P 5.84371 5.84371 2.90646 0.004118 0.004118 -0.001241 +P 2.98323 2.98323 8.76399 0.008798 0.008798 -0.017411 +P 2.87721 8.75841 2.88212 0.01658 0.01573 0.016354 +P 8.75841 2.87721 2.88212 0.01573 0.01658 0.016354 +P 2.93117 2.93117 2.91895 -0.003182 -0.003182 0.014281 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.96307822 stress="4.67895 6.38491 4.9793 6.38491 4.67895 4.9793 4.9793 4.9793 3.96239" pbc="T T T" +In 8.93825 8.93825 9.35446 -0.229971 -0.229971 -0.448094 +In 10.55548 10.55548 10.48267 0.414715 0.414715 0.31507 +In 10.31351 7.20875 7.13478 -0.043796 -0.033607 0.004777 +In 7.20875 10.31351 7.13478 -0.033607 -0.043796 0.004777 +In 7.15835 7.15835 10.35151 -0.219357 -0.219357 0.058848 +In 1.49529 10.25065 7.33036 -0.035769 -0.000977 -0.02305 +In 1.46824 7.34319 10.25251 -0.017323 -0.031126 0.026233 +In 10.25065 1.49529 7.33036 -0.000977 -0.035769 -0.02305 +In 10.23488 7.33344 1.46411 0.022429 -0.025668 -0.024224 +In 7.34319 1.46824 10.25251 -0.031126 -0.017323 0.026233 +In 7.33344 10.23488 1.46411 -0.025668 0.022429 -0.024224 +In 10.23879 10.23879 4.38377 0.047482 0.047482 0.092391 +In 10.22709 4.37784 10.24885 0.150779 0.118301 0.140832 +In 4.37784 10.22709 10.24885 0.118301 0.150779 0.140832 +In 7.31112 7.31112 4.3894 0.016534 0.016534 0.117987 +In 7.32222 4.37164 7.2919 0.063306 0.153877 0.070084 +In 4.37164 7.32222 7.2919 0.153877 0.063306 0.070084 +In 1.55357 1.55357 10.27104 -0.039543 -0.039543 0.016386 +In 1.53976 10.26528 1.54658 -0.062575 -0.02162 -0.097568 +In 10.26528 1.53976 1.54658 -0.02162 -0.062575 -0.097568 +In 1.48267 7.31131 4.37509 -0.117041 -0.078674 0.166172 +In 1.46032 4.39513 7.3313 -0.017639 0.119679 -0.043875 +In 7.31131 1.48267 4.37509 -0.078674 -0.117041 0.166172 +In 4.39513 1.46032 7.3313 0.119679 -0.017639 -0.043875 +In 7.30984 4.34418 1.50901 -0.182331 0.239956 -0.194992 +In 4.34418 7.30984 1.50901 0.239956 -0.182331 -0.194992 +In 10.28112 4.26378 4.29267 0.504126 0.725709 0.498516 +In 4.26378 10.28112 4.29267 0.725709 0.504126 0.498516 +In 4.33927 4.33927 10.24445 0.48316 0.48316 0.450519 +In 1.46514 1.46514 4.39177 0.103669 0.103669 0.209869 +In 1.459 4.39563 1.46587 0.141068 0.167898 0.100016 +In 4.39563 1.459 1.46587 0.167898 0.141068 0.100016 +In 4.38398 4.38398 4.38327 0.044398 0.044398 0.207602 +P 7.84195 7.84195 7.47471 0.050893 0.050893 0.078714 +P 0.12764 0.12764 8.76664 -0.012339 -0.012339 0.012825 +P 0.09507 8.80671 0.09941 -0.019522 0.014954 -0.011398 +P 8.80671 0.09507 0.09941 0.014954 -0.019522 -0.011398 +P 0.04033 8.80562 5.83104 0.005927 0.004831 0.011987 +P 11.69314 5.86901 8.79612 0.023498 -0.005623 -0.003915 +P 8.80562 0.04033 5.83104 0.004831 0.005927 0.011987 +P 8.7764 5.79847 0.05304 0.007784 0.038768 -0.008591 +P 5.86901 11.69314 8.79612 -0.005623 0.023498 -0.003915 +P 5.79847 8.7764 0.05304 0.038768 0.007784 -0.008591 +P 8.80861 5.69937 5.7066 -0.002533 0.109283 0.106317 +P 5.69937 8.80861 5.7066 0.109283 -0.002533 0.106317 +P 5.77318 5.77318 8.75973 0.060646 0.060646 0.032704 +P 2.94367 8.78577 8.79104 -0.126162 -0.096562 -0.107876 +P 8.78577 2.94367 8.79104 -0.096562 -0.126162 -0.107876 +P 8.78088 8.78088 2.94116 -0.030995 -0.030995 -0.059452 +P 2.94706 0.0168 0.0208 -0.068915 -0.116868 -0.130888 +P 0.0168 2.94706 0.0208 -0.116868 -0.068915 -0.130888 +P 0.01343 0.01343 2.95533 -0.062286 -0.062286 -0.091446 +P 2.93748 0.00765 5.85214 -0.160134 0.158408 0.078964 +P 0.00765 2.93748 5.85214 0.158408 -0.160134 0.078964 +P 2.92135 5.85872 0.00034 -0.027402 -0.065483 0.013379 +P 11.70149 5.8607 2.92469 0.059239 -0.042214 -0.046613 +P 5.85872 2.92135 0.00034 -0.065483 -0.027402 0.013379 +P 5.8607 11.70149 2.92469 -0.042214 0.059239 -0.046613 +P 2.92461 5.8532 5.86219 -0.131324 -0.134768 -0.126752 +P 5.8532 2.92461 5.86219 -0.134768 -0.131324 -0.126752 +P 5.8444 5.8444 2.93874 -0.021835 -0.021835 -0.151334 +P 2.97942 2.97942 8.77443 -0.534223 -0.534223 -0.359087 +P 2.96626 8.7684 2.97204 -0.805683 -0.33579 -0.558568 +P 8.7684 2.96626 2.97204 -0.33579 -0.805683 -0.558568 +P 2.93293 2.93293 2.93813 -0.093638 -0.093638 -0.161439 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20652155 stress="4.20705 3.08169 2.46488 3.08169 4.20705 2.46488 2.46488 2.46488 3.97169" pbc="T T T" +In 8.95811 8.95811 9.31097 0.016214 0.016214 0.003094 +In 10.59155 10.59155 10.52218 0.009841 0.009841 0.008772 +In 10.31147 7.21479 7.15968 -0.001761 -0.006379 0.000608 +In 7.21479 10.31147 7.15968 -0.006379 -0.001761 0.000608 +In 7.14417 7.14417 10.35139 0.021377 0.021377 -0.028831 +In 1.48754 10.24669 7.32966 0.007557 0.010098 -0.007806 +In 1.46719 7.33789 10.25146 0.013148 -0.005747 0.005294 +In 10.24669 1.48754 7.32966 0.010098 0.007557 -0.007806 +In 10.23545 7.33552 1.46521 0.003592 -0.019188 0.003393 +In 7.33789 1.46719 10.25146 -0.005747 0.013148 0.005294 +In 7.33552 10.23545 1.46521 -0.019188 0.003592 0.003393 +In 10.24603 10.24603 4.38701 0.007487 0.007487 0.001998 +In 10.24184 4.38729 10.25441 0.00111 0.000427 0.012592 +In 4.38729 10.24184 10.25441 0.000427 0.00111 0.012592 +In 7.31134 7.31134 4.38931 -0.010232 -0.010232 -0.000215 +In 7.32511 4.37496 7.29672 -0.001201 0.00124 -0.006545 +In 4.37496 7.32511 7.29672 0.00124 -0.001201 -0.006545 +In 1.53653 1.53653 10.27589 -0.00695 -0.00695 0.00921 +In 1.51346 10.27162 1.51529 0.006953 0.007632 0.003951 +In 10.27162 1.51346 1.51529 0.007632 0.006953 0.003951 +In 1.46062 7.31069 4.3949 -0.014379 -0.008304 -0.003525 +In 1.46237 4.40177 7.33575 -0.013676 -0.005326 -0.023222 +In 7.31069 1.46062 4.3949 -0.008304 -0.014379 -0.003525 +In 4.40177 1.46237 7.33575 -0.005326 -0.013676 -0.023222 +In 7.30481 4.36008 1.48881 0.000127 0.006473 -0.007686 +In 4.36008 7.30481 1.48881 0.006473 0.000127 -0.007686 +In 10.29297 4.31374 4.32178 -0.010939 -0.000558 -0.004373 +In 4.31374 10.29297 4.32178 -0.000558 -0.010939 -0.004373 +In 4.36338 4.36338 10.25549 -0.004021 -0.004021 0.000103 +In 1.47693 1.47693 4.4083 -0.004918 -0.004918 0.019217 +In 1.47638 4.40493 1.46855 -0.006366 0.013835 -0.002136 +In 4.40493 1.47638 1.46855 0.013835 -0.006366 -0.002136 +In 4.38062 4.38062 4.39668 0.012348 0.012348 0.006404 +P 7.82823 7.82823 7.4963 -0.036683 -0.036683 0.04445 +P 0.12002 0.12002 8.76293 0.001892 0.001892 -0.010038 +P 0.08304 8.79591 0.08618 0.010734 -0.005868 0.008215 +P 8.79591 0.08304 0.08618 -0.005868 0.010734 0.008215 +P 0.02528 8.80692 5.8439 0.0062 -0.006808 -0.000711 +P 11.69838 5.86977 8.79644 0.009851 -0.013105 0.000271 +P 8.80692 0.02528 5.8439 -0.006808 0.0062 -0.000711 +P 8.78311 5.81282 0.04328 -0.015053 -1.7e-5 -0.005392 +P 5.86977 11.69838 8.79644 -0.013105 0.009851 0.000271 +P 5.81282 8.78311 0.04328 -1.7e-5 -0.015053 -0.005392 +P 8.8026 5.72769 5.73183 -0.006326 0.006415 0.002034 +P 5.72769 8.8026 5.73183 0.006415 -0.006326 0.002034 +P 5.77693 5.77693 8.75251 0.00498 0.00498 -0.004958 +P 2.93493 8.78162 8.78753 0.005307 0.00046 -0.007652 +P 8.78162 2.93493 8.78753 0.00046 0.005307 -0.007652 +P 8.78155 8.78155 2.93937 -0.005181 -0.005181 0.005775 +P 2.94551 0.01337 0.01174 -0.006306 -0.004353 0.001308 +P 0.01337 2.94551 0.01174 -0.004353 -0.006306 0.001308 +P 0.01462 0.01462 2.94946 0.005186 0.005186 -0.01112 +P 2.92837 0.01769 5.86573 0.00208 -0.002433 -0.00208 +P 0.01769 2.92837 5.86573 -0.002433 0.00208 -0.00208 +P 2.92135 5.85404 -0.00691 0.008041 0.011836 0.013689 +P 0.00302 5.86108 2.91259 0.001624 0.00271 0.009704 +P 5.85404 2.92135 -0.00691 0.011836 0.008041 0.013689 +P 5.86108 0.00302 2.91259 0.00271 0.001624 0.009704 +P 2.91374 5.84504 5.85492 -0.011872 0.00458 -0.009668 +P 5.84504 2.91374 5.85492 0.00458 -0.011872 -0.009668 +P 5.84001 5.84001 2.9297 0.000712 0.000712 -0.02466 +P 2.94104 2.94104 8.76722 0.001991 0.001991 -0.003052 +P 2.90491 8.7633 2.93365 0.010003 0.001469 0.010574 +P 8.7633 2.90491 2.93365 0.001469 0.010003 0.010574 +P 2.92718 2.92718 2.92526 -0.001578 -0.001578 0.002174 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2079046 stress="4.22116 3.08966 2.3883 3.08966 4.22116 2.3883 2.3883 2.3883 3.99594" pbc="T T T" +In 8.9615 8.9615 9.30784 0.044848 0.044848 0.023564 +In 10.59318 10.59318 10.52428 0.004777 0.004777 0.011139 +In 10.3104 7.21596 7.1644 0.006159 -0.012547 -0.010158 +In 7.21596 10.3104 7.1644 -0.012547 0.006159 -0.010158 +In 7.14851 7.14851 10.34462 0.001104 0.001104 0.004822 +In 1.48825 10.24692 7.32912 0.000924 0.005977 -0.005068 +In 1.46869 7.33687 10.25099 0.010734 -0.003312 0.004848 +In 10.24692 1.48825 7.32912 0.005977 0.000924 -0.005068 +In 10.23531 7.33466 1.46651 0.00203 -0.01854 -0.002571 +In 7.33687 1.46869 10.25099 -0.003312 0.010734 0.004848 +In 7.33466 10.23531 1.46651 -0.01854 0.00203 -0.002571 +In 10.24732 10.24732 4.3866 0.003496 0.003496 8.0e-6 +In 10.24313 4.38778 10.25512 -0.011045 -0.004783 0.004744 +In 4.38778 10.24313 10.25512 -0.004783 -0.011045 0.004744 +In 7.31046 7.31046 4.38807 -0.013435 -0.013435 -0.004096 +In 7.32572 4.37426 7.29655 -0.01359 -0.006121 -0.012087 +In 4.37426 7.32572 7.29655 -0.006121 -0.01359 -0.012087 +In 1.53416 1.53416 10.27667 0.00014 0.00014 0.003695 +In 1.51196 10.27168 1.51275 0.006955 0.013596 0.008915 +In 10.27168 1.51196 1.51275 0.013596 0.006955 0.008915 +In 1.45891 7.31207 4.3946 -0.013678 -0.012272 -0.000381 +In 1.46261 4.40037 7.33573 -0.013904 -0.000619 -0.025042 +In 7.31207 1.45891 4.3946 -0.012272 -0.013678 -0.000381 +In 4.40037 1.46261 7.33573 -0.000619 -0.013904 -0.025042 +In 7.30681 4.35998 1.48797 0.001577 0.001777 -0.00191 +In 4.35998 7.30681 1.48797 0.001777 0.001577 -0.00191 +In 10.29003 4.31549 4.32085 -0.002585 -0.010858 0.014822 +In 4.31549 10.29003 4.32085 -0.010858 -0.002585 0.014822 +In 4.36372 4.36372 10.25487 -0.017068 -0.017068 -0.019676 +In 1.47747 1.47747 4.41227 -0.008635 -0.008635 -0.010288 +In 1.4774 4.40704 1.4678 -0.012727 -0.00448 -0.003935 +In 4.40704 1.4774 1.4678 -0.00448 -0.012727 -0.003935 +In 4.38132 4.38132 4.39835 0.005969 0.005969 -0.013973 +P 7.82396 7.82396 7.50581 -0.044036 -0.044036 0.012227 +P 0.11923 0.11923 8.76282 0.001375 0.001375 -0.020429 +P 0.08281 8.79426 0.08502 0.007951 -0.008954 0.012264 +P 8.79426 0.08281 0.08502 -0.008954 0.007951 0.012264 +P 0.02329 8.80695 5.84492 0.009879 -0.006182 0.005126 +P 11.7 5.86825 8.797 0.00565 -0.005437 -0.002066 +P 8.80695 0.02329 5.84492 -0.006182 0.009879 0.005126 +P 8.78298 5.81302 0.04218 -0.013133 0.01386 -0.011706 +P 5.86825 11.7 8.797 -0.005437 0.00565 -0.002066 +P 5.81302 8.78298 0.04218 0.01386 -0.013133 -0.011706 +P 8.80267 5.73019 5.73423 -0.010616 0.007235 -0.005088 +P 5.73019 8.80267 5.73423 0.007235 -0.010616 -0.005088 +P 5.77699 5.77699 8.75189 0.001739 0.001739 -0.007168 +P 2.93474 8.78181 8.78744 0.011849 0.006281 -0.003902 +P 8.78181 2.93474 8.78744 0.006281 0.011849 -0.003902 +P 8.78215 8.78215 2.94022 -0.008678 -0.008678 0.003718 +P 2.94471 0.01268 0.0102 0.006017 0.009412 0.021301 +P 0.01268 2.94471 0.0102 0.009412 0.006017 0.021301 +P 0.01483 0.01483 2.94837 0.015402 0.015402 -0.000972 +P 2.92964 0.01669 5.86606 0.005172 -0.011536 -0.011972 +P 0.01669 2.92964 5.86606 -0.011536 0.005172 -0.011972 +P 2.92387 5.85449 -0.00785 -0.006793 0.013155 0.019859 +P 0.00227 5.8598 2.91415 0.008145 0.014232 -0.005919 +P 5.85449 2.92387 -0.00785 0.013155 -0.006793 0.019859 +P 5.8598 0.00227 2.91415 0.014232 0.008145 -0.005919 +P 2.91157 5.84473 5.85376 0.000821 0.015925 0.000389 +P 5.84473 2.91157 5.85376 0.015925 0.000821 0.000389 +P 5.83909 5.83909 2.92615 0.007227 0.007227 -0.000308 +P 2.93814 2.93814 8.76715 0.022702 0.022702 0.013398 +P 2.90257 8.76561 2.93315 0.020396 -0.02009 0.006728 +P 8.76561 2.90257 2.93315 -0.02009 0.020396 0.006728 +P 2.92699 2.92699 2.92487 0.001169 0.001169 0.009954 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20998299 stress="4.19895 3.22152 2.5103 3.22152 4.19895 2.5103 2.5103 2.5103 3.90259" pbc="T T T" +In 8.96807 8.96807 9.30784 -0.014361 -0.014361 -0.048351 +In 10.59478 10.59478 10.52681 0.032718 0.032718 0.033979 +In 10.31023 7.21561 7.16677 -0.012406 -0.008329 -0.001979 +In 7.21561 10.31023 7.16677 -0.008329 -0.012406 -0.001979 +In 7.15167 7.15167 10.3403 -0.003374 -0.003374 -0.00233 +In 1.48883 10.24765 7.32826 0.002368 -0.006772 0.000486 +In 1.47075 7.33584 10.25111 0.006164 0.00329 -0.004232 +In 10.24765 1.48883 7.32826 -0.006772 0.002368 0.000486 +In 10.2354 7.33233 1.46719 -0.008452 -0.002415 -0.003062 +In 7.33584 1.47075 10.25111 0.00329 0.006164 -0.004232 +In 7.33233 10.2354 1.46719 -0.002415 -0.008452 -0.003062 +In 10.24856 10.24856 4.38631 -0.001919 -0.001919 -0.001824 +In 10.243 4.38768 10.25606 -0.007735 -0.001903 0.000726 +In 4.38768 10.243 10.25606 -0.001903 -0.007735 0.000726 +In 7.30858 7.30858 4.38681 -0.005037 -0.005037 -0.008227 +In 7.32487 4.37318 7.2953 -0.008152 -0.00418 -0.005497 +In 4.37318 7.32487 7.2953 -0.00418 -0.008152 -0.005497 +In 1.5325 1.5325 10.27756 0.009473 0.009473 -0.008984 +In 1.51156 10.27299 1.51179 0.01384 -0.004456 0.018037 +In 10.27299 1.51156 1.51179 -0.004456 0.01384 0.018037 +In 1.45643 7.31189 4.39435 -0.000107 -0.001866 -0.000687 +In 1.46148 4.39933 7.33338 0.001921 0.001172 -0.008882 +In 7.31189 1.45643 4.39435 -0.001866 -0.000107 -0.000687 +In 4.39933 1.46148 7.33338 0.001172 0.001921 -0.008882 +In 7.30836 4.36009 1.4872 0.00162 0.007989 0.000977 +In 4.36009 7.30836 1.4872 0.007989 0.00162 0.000977 +In 10.28772 4.3157 4.32158 -0.000899 0.005298 0.006895 +In 4.3157 10.28772 4.32158 0.005298 -0.000899 0.006895 +In 4.36237 4.36237 10.2526 0.001853 0.001853 0.004926 +In 1.47705 1.47705 4.4141 0.000916 0.000916 -0.018406 +In 1.47692 4.4081 1.46691 0.000251 -0.009368 0.008896 +In 4.4081 1.47692 1.46691 -0.009368 0.000251 0.008896 +In 4.38237 4.38237 4.39822 0.001286 0.001286 -0.01456 +P 7.81683 7.81683 7.51365 0.009902 0.009902 0.053846 +P 0.1188 0.1188 8.76083 0.003179 0.003179 -0.004387 +P 0.0834 8.79226 0.08534 0.005556 0.000716 0.011072 +P 8.79226 0.0834 0.08534 0.000716 0.005556 0.011072 +P 0.02282 8.8064 5.84612 0.00394 0.002041 0.002268 +P 11.70168 5.86668 8.7972 0.000282 -0.001005 0.001791 +P 8.8064 0.02282 5.84612 0.002041 0.00394 0.002268 +P 8.78166 5.81445 0.04032 -0.00234 0.010769 -0.008658 +P 5.86668 11.70168 8.7972 -0.001005 0.000282 0.001791 +P 5.81445 8.78166 0.04032 0.010769 -0.00234 -0.008658 +P 8.80172 5.73262 5.73545 -0.008205 0.000721 -0.007306 +P 5.73262 8.80172 5.73545 0.000721 -0.008205 -0.007306 +P 5.7772 5.7772 8.75079 -0.006888 -0.006888 0.003224 +P 2.93572 8.78252 8.78701 0.005395 0.00303 -0.003467 +P 8.78252 2.93572 8.78701 0.00303 0.005395 -0.003467 +P 8.78177 8.78177 2.94116 -0.00502 -0.00502 -0.004456 +P 2.94471 0.01308 0.01111 0.009147 0.006028 0.011485 +P 0.01308 2.94471 0.01111 0.006028 0.009147 0.011485 +P 0.01643 0.01643 2.94751 0.00476 0.00476 0.008805 +P 2.93103 0.0149 5.86518 -0.008716 -0.004008 -0.013891 +P 0.0149 2.93103 5.86518 -0.004008 -0.008716 -0.013891 +P 2.92501 5.85603 -0.00665 -0.004653 -0.008208 0.007349 +P 0.0025 5.86022 2.91469 -0.003544 -0.004817 -0.005858 +P 5.85603 2.92501 -0.00665 -0.008208 -0.004653 0.007349 +P 5.86022 0.0025 2.91469 -0.004817 -0.003544 -0.005858 +P 2.91011 5.846 5.85298 0.006325 0.001787 -0.003714 +P 5.846 2.91011 5.85298 0.001787 0.006325 -0.003714 +P 5.83912 5.83912 2.92363 0.004276 0.004276 0.006594 +P 2.93823 2.93823 8.76835 0.000826 0.000826 -0.012542 +P 2.90282 8.76536 2.93343 0.004842 -0.016138 0.001295 +P 8.76536 2.90282 2.93343 -0.016138 0.004842 0.001295 +P 2.92696 2.92696 2.92554 0.001592 0.001592 0.004607 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21009005 stress="4.20453 3.23891 2.52541 3.23891 4.20453 2.52541 2.52541 2.52541 3.89878" pbc="T T T" +In 8.96902 8.96902 9.30784 -0.023249 -0.023249 -0.058462 +In 10.595 10.595 10.52717 0.036673 0.036673 0.037102 +In 10.3102 7.21556 7.16711 -0.015028 -0.007684 -0.001068 +In 7.21556 10.3102 7.16711 -0.007684 -0.015028 -0.001068 +In 7.15212 7.15212 10.33968 -0.004145 -0.004145 -0.003146 +In 1.48891 10.24775 7.32814 0.002461 -0.008639 0.00136 +In 1.47105 7.33569 10.25113 0.005307 0.004366 -0.00558 +In 10.24775 1.48891 7.32814 -0.008639 0.002461 0.00136 +In 10.23541 7.33199 1.46729 -0.009944 8.6e-5 -0.003219 +In 7.33569 1.47105 10.25113 0.004366 0.005307 -0.00558 +In 7.33199 10.23541 1.46729 8.6e-5 -0.009944 -0.003219 +In 10.24873 10.24873 4.38627 -0.002797 -0.002797 -0.00206 +In 10.24298 4.38766 10.2562 -0.007225 -0.0015 6.0e-5 +In 4.38766 10.24298 10.2562 -0.0015 -0.007225 6.0e-5 +In 7.30831 7.30831 4.38663 -0.003862 -0.003862 -0.008875 +In 7.32475 4.37303 7.29512 -0.00728 -0.003822 -0.004453 +In 4.37303 7.32475 7.29512 -0.003822 -0.00728 -0.004453 +In 1.53226 1.53226 10.27769 0.010871 0.010871 -0.010855 +In 1.5115 10.27318 1.51165 0.014827 -0.007164 0.019399 +In 10.27318 1.5115 1.51165 -0.007164 0.014827 0.019399 +In 1.45607 7.31187 4.39431 0.001907 -0.000307 -0.000746 +In 1.46132 4.39918 7.33304 0.004246 0.001448 -0.006502 +In 7.31187 1.45607 4.39431 -0.000307 0.001907 -0.000746 +In 4.39918 1.46132 7.33304 0.001448 0.004246 -0.006502 +In 7.30858 4.3601 1.48709 0.001645 0.00888 0.00147 +In 4.3601 7.30858 1.48709 0.00888 0.001645 0.00147 +In 10.28739 4.31573 4.32168 -0.000528 0.007646 0.005744 +In 4.31573 10.28739 4.32168 0.007646 -0.000528 0.005744 +In 4.36217 4.36217 10.25227 0.004666 0.004666 0.008589 +In 1.47698 1.47698 4.41437 0.002292 0.002292 -0.019731 +In 1.47685 4.40826 1.46678 0.002139 -0.010174 0.010823 +In 4.40826 1.47685 1.46678 -0.010174 0.002139 0.010823 +In 4.38252 4.38252 4.3982 0.000543 0.000543 -0.014596 +P 7.8158 7.8158 7.51478 0.01766 0.01766 0.059642 +P 0.11873 0.11873 8.76055 0.00347 0.00347 -0.002072 +P 0.08348 8.79197 0.08539 0.005229 0.002105 0.010903 +P 8.79197 0.08348 0.08539 0.002105 0.005229 0.010903 +P 0.02275 8.80632 5.84629 0.003123 0.003242 0.001837 +P 11.70192 5.86645 8.79723 -0.000504 -0.000366 0.002344 +P 8.80632 0.02275 5.84629 0.003242 0.003123 0.001837 +P 8.78147 5.81466 0.04005 -0.000765 0.010301 -0.008202 +P 5.86645 11.70192 8.79723 -0.000366 -0.000504 0.002344 +P 5.81466 8.78147 0.04005 0.010301 -0.000765 -0.008202 +P 8.80158 5.73297 5.73562 -0.007868 -0.000252 -0.007633 +P 5.73297 8.80158 5.73562 -0.000252 -0.007868 -0.007633 +P 5.77723 5.77723 8.75063 -0.008157 -0.008157 0.004687 +P 2.93586 8.78263 8.78694 0.004482 0.002547 -0.003394 +P 8.78263 2.93586 8.78694 0.002547 0.004482 -0.003394 +P 8.78171 8.78171 2.94129 -0.004514 -0.004514 -0.005644 +P 2.94471 0.01313 0.01125 0.009595 0.005539 0.010094 +P 0.01313 2.94471 0.01125 0.005539 0.009595 0.010094 +P 0.01666 0.01666 2.94738 0.003241 0.003241 0.010215 +P 2.93123 0.01464 5.86505 -0.010713 -0.002899 -0.014126 +P 0.01464 2.93123 5.86505 -0.002899 -0.010713 -0.014126 +P 2.92518 5.85625 -0.00648 -0.004391 -0.011243 0.00555 +P 0.00254 5.86029 2.91477 -0.005216 -0.007503 -0.005876 +P 5.85625 2.92518 -0.00648 -0.011243 -0.004391 0.00555 +P 5.86029 0.00254 2.91477 -0.007503 -0.005216 -0.005876 +P 2.90991 5.84618 5.85286 0.007111 -0.00023 -0.004294 +P 5.84618 2.90991 5.85286 -0.00023 0.007111 -0.004294 +P 5.83912 5.83912 2.92326 0.00387 0.00387 0.007611 +P 2.93824 2.93824 8.76852 -0.0023 -0.0023 -0.016264 +P 2.90286 8.76532 2.93346 0.002645 -0.015568 0.000519 +P 8.76532 2.90286 2.93346 -0.015568 0.002645 0.000519 +P 2.92696 2.92696 2.92563 0.001676 0.001676 0.003837 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21202285 stress="4.20522 3.28718 2.63519 3.28718 4.20522 2.63519 2.63519 2.63519 3.97604" pbc="T T T" +In 8.97187 8.97187 9.30222 0.051428 0.051428 0.015727 +In 10.59976 10.59976 10.53269 -0.004069 -0.004069 0.016416 +In 10.30863 7.21455 7.16885 -0.003682 -0.009486 -0.007424 +In 7.21455 10.30863 7.16885 -0.009486 -0.003682 -0.007424 +In 7.15417 7.15417 10.33603 -0.016253 -0.016253 -0.000279 +In 1.4896 10.24748 7.32761 0.001803 -0.008027 0.004045 +In 1.47316 7.33532 10.25068 -0.002004 0.007148 -0.003863 +In 10.24748 1.4896 7.32761 -0.008027 0.001803 0.004045 +In 10.23453 7.33019 1.46751 -0.007516 0.01388 -0.004006 +In 7.33532 1.47316 10.25068 0.007148 -0.002004 -0.003863 +In 7.33019 10.23453 1.46751 0.01388 -0.007516 -0.004006 +In 10.24942 10.24942 4.38585 -0.005745 -0.005745 -0.001573 +In 10.24219 4.38744 10.25693 0.005203 0.001833 0.000456 +In 4.38744 10.24219 10.25693 0.001833 0.005203 0.000456 +In 7.30648 7.30648 4.3848 0.006871 0.006871 -0.003268 +In 7.3234 4.37184 7.29373 0.000787 0.004397 0.00338 +In 4.37184 7.3234 7.29373 0.004397 0.000787 0.00338 +In 1.53203 1.53203 10.27734 0.012049 0.012049 -0.008231 +In 1.51261 10.2735 1.51278 0.012675 -0.013495 0.016947 +In 10.2735 1.51261 1.51278 -0.013495 0.012675 0.016947 +In 1.45434 7.3117 4.39405 0.004677 0.001258 -0.000711 +In 1.46085 4.39852 7.3306 0.005839 0.000623 0.000775 +In 7.3117 1.45434 4.39405 0.001258 0.004677 -0.000711 +In 4.39852 1.46085 7.3306 0.000623 0.005839 0.000775 +In 7.30994 4.36103 1.48664 -0.00483 0.01085 -0.004923 +In 4.36103 7.30994 1.48664 0.01085 -0.00483 -0.004923 +In 10.28555 4.31663 4.3228 -0.003058 0.011321 -0.007207 +In 4.31663 10.28555 4.3228 0.011321 -0.003058 -0.007207 +In 4.36157 4.36157 10.25133 0.006454 0.006454 0.022826 +In 1.47688 1.47688 4.41389 0.008147 0.008147 -0.012699 +In 1.47669 4.4081 1.46713 0.011168 -0.005602 0.017033 +In 4.4081 1.47669 1.46713 -0.005602 0.011168 0.017033 +In 4.38338 4.38338 4.3967 -0.001737 -0.001737 -0.004169 +P 7.81199 7.81199 7.52657 -0.006313 -0.006313 0.00671 +P 0.11873 0.11873 8.75881 0.005686 0.005686 0.007952 +P 0.08443 8.79063 0.08669 0.006937 0.008541 0.00749 +P 8.79063 0.08443 0.08669 0.008541 0.006937 0.00749 +P 0.02268 8.8062 5.84739 -0.01154 -0.000421 0.000991 +P 11.70317 5.86519 8.79761 -0.006062 0.003701 0.001097 +P 8.8062 0.02268 5.84739 -0.000421 -0.01154 0.000991 +P 8.78037 5.81676 0.03782 0.00486 0.001547 -0.004424 +P 5.86519 11.70317 8.79761 0.003701 -0.006062 0.001097 +P 5.81676 8.78037 0.03782 0.001547 0.00486 -0.004424 +P 8.80009 5.73483 5.73583 -0.008918 -0.001478 -0.00186 +P 5.73483 8.80009 5.73583 -0.001478 -0.008918 -0.00186 +P 5.77661 5.77661 8.75022 -0.009079 -0.009079 0.004048 +P 2.93704 8.78343 8.78629 0.00058 -0.005342 -0.002927 +P 8.78343 2.93704 8.78629 -0.005342 0.00058 -0.002927 +P 8.78098 8.78098 2.94148 0.000732 0.000732 -0.00573 +P 2.94563 0.01397 0.01292 0.000563 -0.003425 -0.006518 +P 0.01397 2.94563 0.01292 -0.003425 0.000563 -0.006518 +P 0.0182 0.0182 2.9477 -0.010714 -0.010714 0.004778 +P 2.93127 0.01298 5.86301 -0.014139 0.00696 -0.005387 +P 0.01298 2.93127 5.86301 0.00696 -0.014139 -0.005387 +P 2.92564 5.85637 -0.00502 -0.000199 -0.015916 -0.003483 +P 0.00221 5.85989 2.91462 -0.01168 -0.013046 -0.00189 +P 5.85637 2.92564 -0.00502 -0.015916 -0.000199 -0.003483 +P 5.85989 0.00221 2.91462 -0.013046 -0.01168 -0.00189 +P 2.90947 5.84714 5.85185 0.005938 -0.014384 -0.011148 +P 5.84714 2.90947 5.85185 -0.014384 0.005938 -0.011148 +P 5.83951 5.83951 2.92204 -0.001365 -0.001365 0.00167 +P 2.93808 2.93808 8.76789 -0.006172 -0.006172 -0.025457 +P 2.90332 8.76363 2.93373 0.001985 -0.003408 0.005328 +P 8.76363 2.90332 2.93373 -0.003408 0.001985 0.005328 +P 2.9271 2.9271 2.92651 0.002664 0.002664 -0.00226 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21215155 stress="4.21725 3.29368 2.64797 3.29368 4.21725 2.64797 2.64797 2.64797 3.99738" pbc="T T T" +In 8.97225 8.97225 9.30147 0.061428 0.061428 0.02543 +In 10.6004 10.6004 10.53343 -0.009335 -0.009335 0.013767 +In 10.30841 7.21441 7.16908 -0.002352 -0.009672 -0.00813 +In 7.21441 10.30841 7.16908 -0.009672 -0.002352 -0.00813 +In 7.15444 7.15444 10.33555 -0.017741 -0.017741 -0.000187 +In 1.48969 10.24745 7.32754 0.001798 -0.007949 0.004323 +In 1.47344 7.33527 10.25062 -0.002711 0.007476 -0.003695 +In 10.24745 1.48969 7.32754 -0.007949 0.001798 0.004323 +In 10.23441 7.32995 1.46754 -0.007297 0.015482 -0.004112 +In 7.33527 1.47344 10.25062 0.007476 -0.002711 -0.003695 +In 7.32995 10.23441 1.46754 0.015482 -0.007297 -0.004112 +In 10.24951 10.24951 4.38579 -0.006051 -0.006051 -0.001519 +In 10.24208 4.38741 10.25703 0.00678 0.00226 0.000664 +In 4.38741 10.24208 10.25703 0.00226 0.00678 0.000664 +In 7.30623 7.30623 4.38455 0.008185 0.008185 -0.00262 +In 7.32322 4.37167 7.29354 0.001784 0.005453 0.004352 +In 4.37167 7.32322 7.29354 0.005453 0.001784 0.004352 +In 1.532 1.532 10.27729 0.012213 0.012213 -0.007841 +In 1.51276 10.27355 1.51293 0.012539 -0.014315 0.016808 +In 10.27355 1.51276 1.51293 -0.014315 0.012539 0.016808 +In 1.4541 7.31168 4.39401 0.004886 0.001494 -0.000725 +In 1.46079 4.39843 7.33027 0.006005 0.000411 0.001498 +In 7.31168 1.4541 4.39401 0.001494 0.004886 -0.000725 +In 4.39843 1.46079 7.33027 0.000411 0.006005 0.001498 +In 7.31012 4.36116 1.48658 -0.005488 0.011214 -0.005827 +In 4.36116 7.31012 1.48658 0.011214 -0.005488 -0.005827 +In 10.2853 4.31676 4.32295 -0.003622 0.011913 -0.008799 +In 4.31676 10.2853 4.32295 0.011913 -0.003622 -0.008799 +In 4.36149 4.36149 10.25121 0.006638 0.006638 0.02467 +In 1.47686 1.47686 4.41383 0.008911 0.008911 -0.011729 +In 1.47666 4.40808 1.46718 0.012402 -0.004986 0.01783 +In 4.40808 1.47666 1.46718 -0.004986 0.012402 0.01783 +In 4.38349 4.38349 4.3965 -0.00191 -0.00191 -0.002876 +P 7.81148 7.81148 7.52816 -0.009578 -0.009578 -0.000376 +P 0.11873 0.11873 8.75858 0.005999 0.005999 0.009366 +P 0.08456 8.79045 0.08687 0.00716 0.009449 0.007046 +P 8.79045 0.08456 0.08687 0.009449 0.00716 0.007046 +P 0.02267 8.80619 5.84754 -0.01346 -0.00088 0.000853 +P 11.70333 5.86503 8.79766 -0.006837 0.004244 0.000937 +P 8.80619 0.02267 5.84754 -0.00088 -0.01346 0.000853 +P 8.78023 5.81704 0.03752 0.005645 0.000343 -0.00386 +P 5.86503 11.70333 8.79766 0.004244 -0.006837 0.000937 +P 5.81704 8.78023 0.03752 0.000343 0.005645 -0.00386 +P 8.79989 5.73508 5.73585 -0.00906 -0.001699 -0.001103 +P 5.73508 8.79989 5.73585 -0.001699 -0.00906 -0.001103 +P 5.77652 5.77652 8.75017 -0.009239 -0.009239 0.003937 +P 2.9372 8.78354 8.7862 4.7e-5 -0.006416 -0.00283 +P 8.78354 2.9372 8.7862 -0.006416 4.7e-5 -0.00283 +P 8.78088 8.78088 2.9415 0.001384 0.001384 -0.005767 +P 2.94576 0.01409 0.01315 -0.000642 -0.004642 -0.008687 +P 0.01409 2.94576 0.01315 -0.004642 -0.000642 -0.008687 +P 0.01841 0.01841 2.94774 -0.012558 -0.012558 0.004092 +P 2.93127 0.01276 5.86273 -0.014571 0.008281 -0.004184 +P 0.01276 2.93127 5.86273 0.008281 -0.014571 -0.004184 +P 2.9257 5.85638 -0.00482 0.000349 -0.016528 -0.004707 +P 0.00217 5.85984 2.9146 -0.012545 -0.013766 -0.001345 +P 5.85638 2.9257 -0.00482 -0.016528 0.000349 -0.004707 +P 5.85984 0.00217 2.9146 -0.013766 -0.012545 -0.001345 +P 2.90941 5.84727 5.85171 0.00577 -0.016262 -0.012038 +P 5.84727 2.90941 5.85171 -0.016262 0.00577 -0.012038 +P 5.83957 5.83957 2.92188 -0.002053 -0.002053 0.000935 +P 2.93806 2.93806 8.7678 -0.006692 -0.006692 -0.026667 +P 2.90338 8.7634 2.93376 0.001893 -0.001772 0.005963 +P 8.7634 2.90338 2.93376 -0.001772 0.001893 0.005963 +P 2.92712 2.92712 2.92663 0.002793 0.002793 -0.003076 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21409828 stress="4.22132 3.27149 2.6491 3.27149 4.22132 2.64911 2.6491 2.64911 3.97646" pbc="T T T" +In 8.97909 8.97909 9.29915 0.028478 0.028478 0.011801 +In 10.60329 10.60329 10.53866 0.00534 0.00534 0.012784 +In 10.30704 7.21291 7.16977 -0.002517 -0.005746 -0.006704 +In 7.21291 10.30704 7.16977 -0.005746 -0.002517 -0.006704 +In 7.15464 7.15464 10.33278 -0.002031 -0.002031 -0.010994 +In 1.49035 10.24663 7.32746 -0.004774 0.0001 0.002743 +In 1.47482 7.33556 10.25001 -0.007602 0.002503 0.002713 +In 10.24663 1.49035 7.32746 0.0001 -0.004774 0.002743 +In 10.23318 7.32977 1.46739 0.003425 0.015372 -0.005783 +In 7.33556 1.47482 10.25001 0.002503 -0.007602 0.002713 +In 7.32977 10.23318 1.46739 0.015372 0.003425 -0.005783 +In 10.24957 10.24957 4.38536 -0.006639 -0.006639 0.002057 +In 10.242 4.38742 10.25764 0.011739 0.002067 -0.002351 +In 4.38742 10.242 10.25764 0.002067 0.011739 -0.002351 +In 7.30548 7.30548 4.38297 0.011158 0.011158 0.001132 +In 7.32233 4.37119 7.29282 -0.00045 0.005422 0.004561 +In 4.37119 7.32233 7.29282 0.005422 -0.00045 0.004561 +In 1.53275 1.53275 10.27643 0.008173 0.008173 -0.001174 +In 1.51456 10.2727 1.51506 0.006319 -0.003443 0.007757 +In 10.2727 1.51456 1.51506 -0.003443 0.006319 0.007757 +In 1.45316 7.31167 4.39376 -0.001927 -0.002842 0.001303 +In 1.46089 4.39795 7.32854 -0.003167 0.001049 0.001519 +In 7.31167 1.45316 4.39376 -0.002842 -0.001927 0.001303 +In 4.39795 1.46089 7.32854 0.001049 -0.003167 0.001519 +In 7.31073 4.36272 1.48579 -0.008153 0.003724 -0.01089 +In 4.36272 7.31073 1.48579 0.003724 -0.008153 -0.01089 +In 10.28363 4.31835 4.32312 -0.002035 0.00112 -0.00362 +In 4.31835 10.28363 4.32312 0.00112 -0.002035 -0.00362 +In 4.36155 4.36155 10.25239 -0.008493 -0.008493 0.008616 +In 1.47746 1.47746 4.41257 0.003331 0.003331 -0.006757 +In 1.47749 4.40758 1.4688 0.005028 -0.001732 0.007551 +In 4.40758 1.47749 1.4688 -0.001732 0.005028 0.007551 +In 4.384 4.384 4.39514 -0.002043 -0.002043 0.001482 +P 7.80786 7.80786 7.53705 0.007951 0.007951 0.014081 +P 0.11919 0.11919 8.75798 0.00031 0.00031 0.017814 +P 0.08583 8.79016 0.08839 0.008279 0.005119 0.004663 +P 8.79016 0.08583 0.08839 0.005119 0.008279 0.004663 +P 0.02159 8.80603 5.84844 -0.015093 -0.006719 -0.001291 +P 11.70375 5.8644 8.79802 -0.004577 0.005166 -0.003924 +P 8.80603 0.02159 5.84844 -0.006719 -0.015093 -0.001291 +P 8.77983 5.81865 0.03553 0.005732 -0.002779 -0.001399 +P 5.8644 11.70375 8.79802 0.005166 -0.004577 -0.003924 +P 5.81865 8.77983 0.03553 -0.002779 0.005732 -0.001399 +P 8.79808 5.73636 5.73593 -0.006029 -0.003783 0.000268 +P 5.73636 8.79808 5.73593 -0.003783 -0.006029 0.000268 +P 5.77534 5.77534 8.75016 -0.011096 -0.011096 0.000771 +P 2.9381 8.78365 8.78548 0.001849 -0.007994 0.000929 +P 8.78365 2.9381 8.78548 -0.007994 0.001849 0.000929 +P 8.78043 8.78043 2.9412 0.004383 0.004383 -0.001164 +P 2.9464 0.01437 0.01375 -0.007699 -0.004107 -0.008173 +P 0.01437 2.9464 0.01375 -0.004107 -0.007699 -0.008173 +P 0.01861 0.01861 2.94829 -0.013726 -0.013726 -0.004286 +P 2.93019 0.01214 5.86087 -0.002913 0.004816 0.001575 +P 0.01214 2.93019 5.86087 0.004816 -0.002913 0.001575 +P 2.92608 5.85521 -0.00408 -0.003571 -0.003063 -0.004215 +P 0.00097 5.8585 2.91439 -0.00839 0.00022 -0.00259 +P 5.85521 2.92608 -0.00408 -0.003063 -0.003571 -0.004215 +P 5.8585 0.00097 2.91439 0.00022 -0.00839 -0.00259 +P 2.90952 5.84675 5.85002 0.003245 -0.012679 -0.008131 +P 5.84675 2.90952 5.85002 -0.012679 0.003245 -0.008131 +P 5.83971 5.83971 2.92103 -0.002426 -0.002426 -0.000825 +P 2.93743 2.93743 8.76529 0.007648 0.007648 -0.008289 +P 2.90387 8.76199 2.93442 0.010089 -0.002552 0.006072 +P 8.76199 2.90387 2.93442 -0.002552 0.010089 0.006072 +P 2.92743 2.92743 2.92706 0.003634 0.003634 -0.002211 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21498341 stress="4.22511 3.25501 2.64941 3.25501 4.22511 2.64941 2.64941 2.64941 3.96187" pbc="T T T" +In 8.98421 8.98421 9.29743 0.005149 0.005149 2.2e-5 +In 10.60545 10.60545 10.54256 0.016819 0.016819 0.013248 +In 10.30601 7.21179 7.17029 -0.003507 -0.003294 -0.005084 +In 7.21179 10.30601 7.17029 -0.003294 -0.003507 -0.005084 +In 7.15478 7.15478 10.33071 0.009563 0.009563 -0.019346 +In 1.49084 10.24603 7.32741 -0.009335 0.005635 0.001526 +In 1.47586 7.33577 10.24955 -0.010581 -0.001115 0.007259 +In 10.24603 1.49084 7.32741 0.005635 -0.009335 0.001526 +In 10.23226 7.32964 1.46728 0.010653 0.015112 -0.007121 +In 7.33577 1.47586 10.24955 -0.001115 -0.010581 0.007259 +In 7.32964 10.23226 1.46728 0.015112 0.010653 -0.007121 +In 10.24962 10.24962 4.38503 -0.00712 -0.00712 0.004451 +In 10.24194 4.38742 10.25809 0.015282 0.001933 -0.004151 +In 4.38742 10.24194 10.25809 0.001933 0.015282 -0.004151 +In 7.30491 7.30491 4.38179 0.013045 0.013045 0.003386 +In 7.32167 4.37082 7.29228 -0.00251 0.005212 0.004343 +In 4.37082 7.32167 7.29228 0.005212 -0.00251 0.004343 +In 1.53331 1.53331 10.27578 0.005586 0.005586 0.003359 +In 1.5159 10.27207 1.51666 0.002365 0.004367 0.001828 +In 10.27207 1.5159 1.51666 0.004367 0.002365 0.001828 +In 1.45246 7.31166 4.39356 -0.007498 -0.006078 0.002697 +In 1.46097 4.3976 7.32724 -0.009939 0.001285 0.000841 +In 7.31166 1.45246 4.39356 -0.006078 -0.007498 0.002697 +In 4.3976 1.46097 7.32724 0.001285 -0.009939 0.000841 +In 7.31118 4.36389 1.4852 -0.009781 -0.001142 -0.015009 +In 4.36389 7.31118 1.4852 -0.001142 -0.009781 -0.015009 +In 10.28239 4.31954 4.32325 -0.001602 -0.006397 0.000427 +In 4.31954 10.28239 4.32325 -0.006397 -0.001602 0.000427 +In 4.36159 4.36159 10.25326 -0.01974 -0.01974 -0.002815 +In 1.47791 1.47791 4.41163 -0.000575 -0.000575 -0.003585 +In 1.4781 4.40721 1.47002 -0.000187 0.000533 0.000555 +In 4.40721 1.4781 1.47002 0.000533 -0.000187 0.000555 +In 4.38438 4.38438 4.39413 -0.00187 -0.00187 0.004002 +P 7.80516 7.80516 7.5437 0.021562 0.021562 0.024641 +P 0.11953 0.11953 8.75753 -0.003895 -0.003895 0.0242 +P 0.08678 8.78994 0.08953 0.009102 0.001882 0.002946 +P 8.78994 0.08678 0.08953 0.001882 0.009102 0.002946 +P 0.02079 8.80591 5.84911 -0.016287 -0.011097 -0.00287 +P 11.70407 5.86393 8.79829 -0.002861 0.005779 -0.007509 +P 8.80591 0.02079 5.84911 -0.011097 -0.016287 -0.00287 +P 8.77953 5.81986 0.03405 0.0057 -0.005206 0.000526 +P 5.86393 11.70407 8.79829 0.005779 -0.002861 -0.007509 +P 5.81986 8.77953 0.03405 -0.005206 0.0057 0.000526 +P 8.79672 5.73731 5.73598 -0.003764 -0.005495 0.001315 +P 5.73731 8.79672 5.73598 -0.005495 -0.003764 0.001315 +P 5.77446 5.77446 8.75015 -0.012628 -0.012628 -0.001505 +P 2.93878 8.78374 8.78495 0.00319 -0.009176 0.003786 +P 8.78374 2.93878 8.78495 -0.009176 0.00319 0.003786 +P 8.7801 8.7801 2.94098 0.006621 0.006621 0.002319 +P 2.94689 0.01458 0.0142 -0.012979 -0.003714 -0.007739 +P 0.01458 2.94689 0.0142 -0.003714 -0.012979 -0.007739 +P 0.01877 0.01877 2.9487 -0.014625 -0.014625 -0.010532 +P 2.92938 0.01167 5.85947 0.005756 0.00218 0.005875 +P 0.01167 2.92938 5.85947 0.00218 0.005756 0.005875 +P 2.92636 5.85433 -0.00352 -0.006525 0.00695 -0.003772 +P 7.0e-5 5.85749 2.91423 -0.005292 0.010613 -0.003503 +P 5.85433 2.92636 -0.00352 0.00695 -0.006525 -0.003772 +P 5.85749 7.0e-5 2.91423 0.010613 -0.005292 -0.003503 +P 2.9096 5.84637 5.84876 0.001308 -0.010042 -0.005183 +P 5.84637 2.9096 5.84876 -0.010042 0.001308 -0.005183 +P 5.83981 5.83981 2.92039 -0.00277 -0.00277 -0.002171 +P 2.93696 2.93696 8.76341 0.018224 0.018224 0.005397 +P 2.90423 8.76093 2.93491 0.016195 -0.00322 0.006223 +P 8.76093 2.90423 2.93491 -0.00322 0.016195 0.006223 +P 2.92767 2.92767 2.92738 0.004249 0.004249 -0.001483 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21645846 stress="4.23818 3.27215 2.65685 3.27215 4.23818 2.65686 2.65685 2.65686 3.98065" pbc="T T T" +In 8.98883 8.98883 9.29602 0.01278 0.01278 0.016934 +In 10.60868 10.60868 10.54691 0.006503 0.006503 0.018242 +In 10.30487 7.21058 7.17026 -0.005129 -0.006259 -0.004839 +In 7.21058 10.30487 7.17026 -0.006259 -0.005129 -0.004839 +In 7.15574 7.15574 10.32732 0.008608 0.008608 -0.014974 +In 1.49043 10.24603 7.3275 -0.010551 -0.000154 0.002563 +In 1.47577 7.33585 10.24981 -0.007973 -0.001635 0.001852 +In 10.24603 1.49043 7.3275 -0.000154 -0.010551 0.002563 +In 10.23245 7.33086 1.46656 0.006185 0.008146 -0.007004 +In 7.33585 1.47577 10.24981 -0.001635 -0.007973 0.001852 +In 7.33086 10.23245 1.46656 0.008146 0.006185 -0.007004 +In 10.24903 10.24903 4.38516 -0.004918 -0.004918 0.005196 +In 10.24323 4.38759 10.2581 0.007382 -0.000539 -0.006189 +In 4.38759 10.24323 10.2581 -0.000539 0.007382 -0.006189 +In 7.3056 7.3056 4.38112 0.005221 0.005221 0.001742 +In 7.32091 4.37098 7.29222 -0.008504 -0.0001 0.000207 +In 4.37098 7.32091 7.29222 -0.0001 -0.008504 0.000207 +In 1.53426 1.53426 10.27555 0.008295 0.008295 -0.001996 +In 1.5172 10.27194 1.51812 0.006059 0.000366 0.00333 +In 10.27194 1.5172 1.51812 0.000366 0.006059 0.00333 +In 1.45123 7.31112 4.39365 -0.002904 -0.00495 0.001193 +In 1.46016 4.39743 7.32626 -0.004123 0.003887 0.00228 +In 7.31112 1.45123 4.39365 -0.00495 -0.002904 0.001193 +In 4.39743 1.46016 7.32626 0.003887 -0.004123 0.00228 +In 7.3107 4.36474 1.48341 -0.006267 -0.001265 -0.009228 +In 4.36474 7.3107 1.48341 -0.001265 -0.006267 -0.009228 +In 10.28123 4.31994 4.3234 0.002935 -0.001655 0.004737 +In 4.31994 10.28123 4.3234 -0.001655 0.002935 0.004737 +In 4.35989 4.35989 10.25373 -0.008944 -0.008944 0.003778 +In 1.47822 1.47822 4.41055 -0.007312 -0.007312 -0.003886 +In 1.47859 4.40695 1.47105 -0.009994 0.00199 -0.007762 +In 4.40695 1.47859 1.47105 0.00199 -0.009994 -0.007762 +In 4.38452 4.38452 4.39366 0.000776 0.000776 5.3e-5 +P 7.80485 7.80485 7.55128 0.011939 0.011939 0.010813 +P 0.11947 0.11947 8.75929 0.00191 0.00191 0.008471 +P 0.08835 8.78992 0.09071 0.006924 0.004985 -0.000138 +P 8.78992 0.08835 0.09071 0.004985 0.006924 -0.000138 +P 0.0187 8.80485 5.8494 -0.003853 -0.003796 0.000538 +P 11.70408 5.86406 8.79785 0.000351 0.006793 -0.005992 +P 8.80485 0.0187 5.8494 -0.003796 -0.003853 0.000538 +P 8.77979 5.82039 0.03289 0.006168 0.002009 -0.003024 +P 5.86406 11.70408 8.79785 0.006793 0.000351 -0.005992 +P 5.82039 8.77979 0.03289 0.002009 0.006168 -0.003024 +P 8.79528 5.7376 5.73614 0.000457 -0.004396 0.001056 +P 5.7376 8.79528 5.73614 -0.004396 0.000457 0.001056 +P 5.77264 5.77264 8.75002 -0.008569 -0.008569 0.006459 +P 2.9396 8.783 8.78485 -0.002325 -0.001174 0.004025 +P 8.783 2.9396 8.78485 -0.001174 -0.002325 0.004025 +P 8.7804 8.7804 2.941 0.005076 0.005076 -0.00396 +P 2.94615 0.01442 0.01389 -0.005567 0.003463 0.000386 +P 0.01442 2.94615 0.01389 0.003463 -0.005567 0.000386 +P 0.01761 0.01761 2.94812 -0.005685 -0.005685 -0.001868 +P 2.92923 0.01148 5.85885 0.001864 -0.002256 0.004857 +P 0.01148 2.92923 5.85885 -0.002256 0.001864 0.004857 +P 2.92601 5.85423 -0.0034 -0.008629 0.002913 -0.005318 +P -0.00112 5.8576 2.91379 -0.002416 0.00825 -0.003118 +P 5.85423 2.92601 -0.0034 0.002913 -0.008629 -0.005318 +P 5.8576 -0.00112 2.91379 0.00825 -0.002416 -0.003118 +P 2.90978 5.84517 5.84728 -0.003889 0.000788 0.004799 +P 5.84517 2.90978 5.84728 0.000788 -0.003889 0.004799 +P 5.83965 5.83965 2.91968 0.002459 0.002459 0.000166 +P 2.93817 2.93817 8.76235 0.001627 0.001627 0.001245 +P 2.90595 8.75979 2.93585 0.004724 -0.006389 -0.001716 +P 8.75979 2.90595 2.93585 -0.006389 0.004724 -0.001716 +P 2.92824 2.92824 2.92752 0.000293 0.000293 -0.0014 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21753989 stress="4.26171 3.3039 2.66853 3.3039 4.26171 2.66853 2.66853 2.66853 4.01446" pbc="T T T" +In 8.99691 8.99691 9.29356 0.025733 0.025733 0.045966 +In 10.61434 10.61434 10.55451 -0.012233 -0.012233 0.025416 +In 10.30287 7.20848 7.17022 -0.008243 -0.010752 -0.003823 +In 7.20848 10.30287 7.17022 -0.010752 -0.008243 -0.003823 +In 7.15741 7.15741 10.32141 0.006311 0.006311 -0.00515 +In 1.48969 10.24603 7.32766 -0.012219 -0.010369 0.004304 +In 1.47563 7.33598 10.25026 -0.00312 -0.002515 -0.007957 +In 10.24603 1.48969 7.32766 -0.010369 -0.012219 0.004304 +In 10.23278 7.33299 1.46531 -0.00194 -0.004569 -0.006596 +In 7.33598 1.47563 10.25026 -0.002515 -0.00312 -0.007957 +In 7.33299 10.23278 1.46531 -0.004569 -0.00194 -0.006596 +In 10.248 10.248 4.38537 -0.000725 -0.000725 0.006452 +In 10.24549 4.38789 10.25811 -0.007326 -0.004945 -0.00961 +In 4.38789 10.24549 10.25811 -0.004945 -0.007326 -0.00961 +In 7.30679 7.30679 4.37996 -0.008973 -0.008973 -0.000816 +In 7.31958 4.37126 7.29212 -0.01861 -0.009395 -0.007168 +In 4.37126 7.31958 7.29212 -0.009395 -0.01861 -0.007168 +In 1.53592 1.53592 10.27515 0.012647 0.012647 -0.011516 +In 1.51948 10.27171 1.52067 0.012469 -0.006739 0.005794 +In 10.27171 1.51948 1.52067 -0.006739 0.012469 0.005794 +In 1.44908 7.31017 4.39379 0.005607 -0.00256 -0.00155 +In 1.45875 4.39712 7.32454 0.006441 0.008411 0.004995 +In 7.31017 1.44908 4.39379 -0.00256 0.005607 -0.00155 +In 4.39712 1.45875 7.32454 0.008411 0.006441 0.004995 +In 7.30984 4.36622 1.48027 0.000362 -0.001606 0.001559 +In 4.36622 7.30984 1.48027 -0.001606 0.000362 0.001559 +In 10.27921 4.32066 4.32365 0.011146 0.006714 0.012328 +In 4.32066 10.27921 4.32365 0.006714 0.011146 0.012328 +In 4.35692 4.35692 10.25455 0.01064 0.01064 0.015467 +In 1.47877 1.47877 4.40866 -0.019134 -0.019134 -0.003783 +In 1.47943 4.4065 1.47287 -0.027223 0.004789 -0.022615 +In 4.4065 1.47943 1.47287 0.004789 -0.027223 -0.022615 +In 4.38477 4.38477 4.39282 0.005452 0.005452 -0.006832 +P 7.8043 7.8043 7.56454 -0.004201 -0.004201 -0.014249 +P 0.11936 0.11936 8.76237 0.01207 0.01207 -0.01898 +P 0.09109 8.7899 0.09278 0.003077 0.010428 -0.00556 +P 8.7899 0.09109 0.09278 0.010428 0.003077 -0.00556 +P 0.01505 8.80298 5.84992 0.017761 0.008912 0.006352 +P 11.70409 5.86428 8.79709 0.006006 0.008451 -0.003386 +P 8.80298 0.01505 5.84992 0.008912 0.017761 0.006352 +P 8.78024 5.82131 0.03086 0.006898 0.014532 -0.009222 +P 5.86428 11.70409 8.79709 0.008451 0.006006 -0.003386 +P 5.82131 8.78024 0.03086 0.014532 0.006898 -0.009222 +P 8.79277 5.73812 5.73641 0.007895 -0.002687 0.000517 +P 5.73812 8.79277 5.73641 -0.002687 0.007895 0.000517 +P 5.76945 5.76945 8.74978 -0.001517 -0.001517 0.020177 +P 2.94105 8.78172 8.78467 -0.011966 0.012833 0.004504 +P 8.78172 2.94105 8.78467 0.012833 -0.011966 0.004504 +P 8.78094 8.78094 2.94103 0.002458 0.002458 -0.014917 +P 2.94485 0.01415 0.01335 0.007233 0.015954 0.01446 +P 0.01415 2.94485 0.01335 0.015954 0.007233 0.01446 +P 0.01559 0.01559 2.94709 0.009901 0.009901 0.012973 +P 2.92896 0.01115 5.85777 -0.004889 -0.009937 0.003039 +P 0.01115 2.92896 5.85777 -0.009937 -0.004889 0.003039 +P 2.92541 5.85404 -0.00318 -0.012328 -0.004148 -0.007969 +P -0.00321 5.85779 2.91303 0.002728 0.004188 -0.002429 +P 5.85404 2.92541 -0.00318 -0.004148 -0.012328 -0.007969 +P 5.85779 -0.00321 2.91303 0.004188 0.002728 -0.002429 +P 2.91009 5.84308 5.84468 -0.01313 0.01973 0.022247 +P 5.84308 2.91009 5.84468 0.01973 -0.01313 0.022247 +P 5.83938 5.83938 2.91844 0.011477 0.011477 0.004039 +P 2.94029 2.94029 8.7605 -0.027406 -0.027406 -0.006172 +P 2.90895 8.75779 2.93751 -0.015363 -0.011892 -0.015619 +P 8.75779 2.90895 2.93751 -0.011892 -0.015363 -0.015619 +P 2.92923 2.92923 2.92775 -0.006596 -0.006596 -0.001265 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.16629166 stress="4.20115 3.50735 2.43345 3.50735 4.20115 2.43345 2.43345 2.43345 4.15055" pbc="T T T" +In 8.92716 8.92716 9.33284 0.205596 0.205596 0.019265 +In 10.57549 10.57549 10.49787 0.036705 0.036705 0.104091 +In 10.31139 7.20713 7.13501 0.033977 0.000339 0.021753 +In 7.20713 10.31139 7.13501 0.000339 0.033977 0.021753 +In 7.14777 7.14777 10.35435 -0.124264 -0.124264 0.100816 +In 1.49357 10.2506 7.32924 -0.036082 -0.001487 -0.004467 +In 1.4674 7.34169 10.25377 -0.019026 -0.011451 0.017929 +In 10.2506 1.49357 7.32924 -0.001487 -0.036082 -0.004467 +In 10.23596 7.3322 1.46294 0.015125 0.004225 -0.010552 +In 7.34169 1.4674 10.25377 -0.011451 -0.019026 0.017929 +In 7.3322 10.23596 1.46294 0.004225 0.015125 -0.010552 +In 10.24108 10.24108 4.38823 0.020236 0.020236 0.020793 +In 10.23437 4.38355 10.25564 0.048418 0.029275 0.025712 +In 4.38355 10.23437 10.25564 0.029275 0.048418 0.025712 +In 7.31192 7.31192 4.39509 0.010236 0.010236 0.023133 +In 7.32527 4.37906 7.29528 0.007009 0.028388 0.016178 +In 4.37906 7.32527 7.29528 0.028388 0.007009 0.016178 +In 1.55166 1.55166 10.27183 -0.059544 -0.059544 0.040326 +In 1.53674 10.26423 1.54188 -0.101454 0.051808 -0.10887 +In 10.26423 1.53674 1.54188 0.051808 -0.101454 -0.10887 +In 1.47702 7.30751 4.3831 -0.103006 -0.048184 0.090924 +In 1.45947 4.4009 7.32918 -0.023511 0.04027 -0.012598 +In 7.30751 1.47702 4.3831 -0.048184 -0.103006 0.090924 +In 4.4009 1.45947 7.32918 0.04027 -0.023511 -0.012598 +In 7.30105 4.35575 1.4996 -0.064019 0.080456 -0.094713 +In 4.35575 7.30105 1.4996 0.080456 -0.064019 -0.094713 +In 10.30544 4.29879 4.31672 -0.02643 0.096981 0.019101 +In 4.29879 10.30544 4.31672 0.096981 -0.02643 0.019101 +In 4.36258 4.36258 10.26618 0.032557 0.032557 0.012387 +In 1.47014 1.47014 4.40189 0.031629 0.031629 0.035239 +In 1.46581 4.40373 1.4707 0.047385 0.021952 0.016644 +In 4.40373 1.46581 1.4707 0.021952 0.047385 0.016644 +In 4.38612 4.38612 4.39329 -0.015972 -0.015972 0.041917 +P 7.8444 7.8444 7.4785 -0.099059 -0.099059 -0.1203 +P 0.12704 0.12704 8.76726 -0.00776 -0.00776 -0.043122 +P 0.09413 8.80744 0.09886 -0.038407 -0.02573 -0.040592 +P 8.80744 0.09413 0.09886 -0.02573 -0.038407 -0.040592 +P 0.04062 8.80585 5.83162 -0.03566 -0.013083 0.040972 +P 11.69427 5.86874 8.79593 0.004092 0.013444 -0.011269 +P 8.80585 0.04062 5.83162 -0.013083 -0.03566 0.040972 +P 8.77678 5.80034 0.05262 0.008503 0.053114 -0.028585 +P 5.86874 11.69427 8.79593 0.013444 0.004092 -0.011269 +P 5.80034 8.77678 0.05262 0.053114 0.008503 -0.028585 +P 8.80849 5.70464 5.71173 -0.054387 0.102611 0.091507 +P 5.70464 8.80849 5.71173 0.102611 -0.054387 0.091507 +P 5.7761 5.7761 8.76131 0.033585 0.033585 -0.047209 +P 2.93758 8.78112 8.78584 -0.022481 -0.020938 -0.01889 +P 8.78112 2.93758 8.78584 -0.020938 -0.022481 -0.01889 +P 8.77938 8.77938 2.93829 -0.012541 -0.012541 -0.007184 +P 2.94374 0.01116 0.01449 -0.007643 -0.010261 -0.01801 +P 0.01116 2.94374 0.01449 -0.010261 -0.007643 -0.01801 +P 0.01043 0.01043 2.95092 0.007284 0.007284 -0.028272 +P 2.92975 0.01529 5.85594 -0.073675 0.084718 0.086683 +P 0.01529 2.92975 5.85594 0.084718 -0.073675 0.086683 +P 2.92003 5.85556 0.00099 -0.027106 -0.005092 -0.002779 +P 11.70435 5.85867 2.92244 0.065924 0.041124 -0.068262 +P 5.85556 2.92003 0.00099 -0.005092 -0.027106 -0.002779 +P 5.85867 11.70435 2.92244 0.041124 0.065924 -0.068262 +P 2.91827 5.84669 5.85607 -0.023325 -0.02436 -0.022248 +P 5.84669 2.91827 5.85607 -0.02436 -0.023325 -0.022248 +P 5.84335 5.84335 2.93144 -0.005585 -0.005585 -0.016211 +P 2.95365 2.95365 8.75711 -0.051882 -0.051882 0.019867 +P 2.92739 8.7522 2.94509 -0.10699 0.060907 -0.040484 +P 8.7522 2.92739 2.94509 0.060907 -0.10699 -0.040484 +P 2.92841 2.92841 2.93034 -0.017478 -0.017478 -0.045703 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2177195 stress="4.2666 3.33621 2.78712 3.33621 4.2666 2.78712 2.78712 2.78712 3.91921" pbc="T T T" +In 8.99995 8.99995 9.299 -0.05222 -0.05222 -0.043255 +In 10.61289 10.61289 10.55752 0.05226 0.05226 -0.002221 +In 10.30189 7.20721 7.16976 0.001155 0.01297 -0.000195 +In 7.20721 10.30189 7.16976 0.01297 0.001155 -0.000195 +In 7.15816 7.15816 10.3208 0.013393 0.013393 -0.014354 +In 1.48825 10.2448 7.32817 0.000744 0.006299 0.00368 +In 1.47526 7.33568 10.24932 -0.001776 0.007339 -0.00217 +In 10.2448 1.48825 7.32817 0.006299 0.000744 0.00368 +In 10.23255 7.33244 1.46453 0.008946 0.006321 -0.003352 +In 7.33568 1.47526 10.24932 0.007339 -0.001776 -0.00217 +In 7.33244 10.23255 1.46453 0.006321 0.008946 -0.003352 +In 10.24791 10.24791 4.38614 0.001266 0.001266 0.003726 +In 10.24462 4.38731 10.25697 0.011258 -0.001188 0.001603 +In 4.38731 10.24462 10.25697 -0.001188 0.011258 0.001603 +In 7.30573 7.30573 4.37986 0.013081 0.013081 0.003567 +In 7.31737 4.37015 7.29127 0.012278 0.001399 0.017866 +In 4.37015 7.31737 7.29127 0.001399 0.012278 0.017866 +In 1.53742 1.53742 10.27378 -0.01321 -0.01321 0.015948 +In 1.52096 10.27091 1.52135 -0.004538 0.013295 -0.001473 +In 10.27091 1.52096 1.52135 0.013295 -0.004538 -0.001473 +In 1.44974 7.30987 4.3936 -0.005647 0.004133 -0.000283 +In 1.45951 4.39812 7.32513 -0.011123 -0.008476 5.0e-5 +In 7.30987 1.44974 4.3936 0.004133 -0.005647 -0.000283 +In 4.39812 1.45951 7.32513 -0.008476 -0.011123 5.0e-5 +In 7.30989 4.36603 1.48045 0.000274 0.001879 -0.014697 +In 4.36603 7.30989 1.48045 0.001879 0.000274 -0.014697 +In 10.28053 4.32145 4.32511 -0.005716 -0.014432 -0.014657 +In 4.32145 10.28053 4.32511 -0.014432 -0.005716 -0.014657 +In 4.35818 4.35818 10.25639 -0.02316 -0.02316 -0.010196 +In 1.47651 1.47651 4.40821 0.005794 0.005794 0.012165 +In 1.47621 4.40707 1.47019 0.007865 0.002246 0.011425 +In 4.40707 1.47621 1.47019 0.002246 0.007865 0.011425 +In 4.38542 4.38542 4.39202 -0.004899 -0.004899 0.011267 +P 7.8038 7.8038 7.56285 0.036807 0.036807 0.04715 +P 0.12079 0.12079 8.76012 -0.012158 -0.012158 0.030264 +P 0.09146 8.79113 0.09212 0.010037 -0.009365 0.008412 +P 8.79113 0.09146 0.09212 -0.009365 0.010037 0.008412 +P 0.01716 8.80403 5.85067 -0.009457 -0.01492 -0.003142 +P 11.7048 5.86528 8.79669 -0.006957 -0.002985 -0.000553 +P 8.80403 0.01716 5.85067 -0.01492 -0.009457 -0.003142 +P 8.78106 5.82303 0.02977 -0.004307 -0.006447 -0.004838 +P 5.86528 11.7048 8.79669 -0.002985 -0.006957 -0.000553 +P 5.82303 8.78106 0.02977 -0.006447 -0.004307 -0.004838 +P 8.7937 5.7378 5.73648 -0.012959 -0.0083 -0.001127 +P 5.7378 8.7937 5.73648 -0.0083 -0.012959 -0.001127 +P 5.76927 5.76927 8.75217 0.001146 0.001146 -0.002947 +P 2.93964 8.78324 8.7852 0.00269 -0.009599 -0.006624 +P 8.78324 2.93964 8.7852 -0.009599 0.00269 -0.006624 +P 8.78123 8.78123 2.93927 -0.002185 -0.002185 0.004033 +P 2.9457 0.01604 0.01506 -0.008078 -0.014468 -0.01804 +P 0.01604 2.9457 0.01506 -0.014468 -0.008078 -0.01804 +P 0.01677 0.01677 2.94862 -0.013216 -0.013216 -0.014783 +P 2.92838 0.00998 5.85813 -0.00202 0.003681 0.010719 +P 0.00998 2.92838 5.85813 0.003681 -0.00202 0.010719 +P 2.92395 5.85355 -0.00413 -0.002122 0.00663 0.002185 +P -0.00289 5.85829 2.91274 -0.003436 0.004208 0.000881 +P 5.85355 2.92395 -0.00413 0.00663 -0.002122 0.002185 +P 5.85829 -0.00289 2.91274 0.004208 -0.003436 0.000881 +P 2.90854 5.84542 5.84732 0.003521 -0.0127 -0.012267 +P 5.84542 2.90854 5.84732 -0.0127 0.003521 -0.012267 +P 5.84074 5.84074 2.91892 -0.002774 -0.002774 -0.007238 +P 2.93705 2.93705 8.75977 0.028811 0.028811 0.000692 +P 2.90714 8.75638 2.93566 0.020663 0.004395 0.01573 +P 8.75638 2.90714 2.93566 0.004395 0.020663 0.01573 +P 2.92845 2.92845 2.9276 -0.001941 -0.001941 -0.012086 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21830305 stress="4.25978 3.31947 2.72962 3.31947 4.25978 2.72962 2.72962 2.72962 3.95864" pbc="T T T" +In 8.99858 8.99858 9.29655 -0.017137 -0.017137 -0.003101 +In 10.61355 10.61355 10.55616 0.023091 0.023091 0.010062 +In 10.30233 7.20778 7.16997 -0.003096 0.002258 -0.001864 +In 7.20778 10.30233 7.16997 0.002258 -0.003096 -0.001864 +In 7.15782 7.15782 10.32107 0.010204 0.010204 -0.010208 +In 1.4889 10.24536 7.32794 -0.005137 -0.001248 0.003937 +In 1.47542 7.33582 10.24975 -0.002383 0.002887 -0.004796 +In 10.24536 1.4889 7.32794 -0.001248 -0.005137 0.003937 +In 10.23265 7.33269 1.46488 0.004014 0.001415 -0.004812 +In 7.33582 1.47542 10.24975 0.002887 -0.002383 -0.004796 +In 7.33269 10.23265 1.46488 0.001415 0.004014 -0.004812 +In 10.24795 10.24795 4.38579 0.000364 0.000364 0.004956 +In 10.24501 4.38757 10.25748 0.002878 -0.002893 -0.003442 +In 4.38757 10.24501 10.25748 -0.002893 0.002878 -0.003442 +In 7.30621 7.30621 4.3799 0.003132 0.003132 0.001559 +In 7.31837 4.37065 7.29165 -0.00168 -0.003526 0.006552 +In 4.37065 7.31837 7.29165 -0.003526 -0.00168 0.006552 +In 1.53674 1.53674 10.2744 -0.001456 -0.001456 0.003455 +In 1.52029 10.27127 1.52104 0.003156 0.00423 0.001852 +In 10.27127 1.52029 1.52104 0.00423 0.003156 0.001852 +In 1.44944 7.31001 4.39369 -0.000568 0.001114 -0.000862 +In 1.45917 4.39767 7.32486 -0.003219 -0.000855 0.002262 +In 7.31001 1.44944 4.39369 0.001114 -0.000568 -0.000862 +In 4.39767 1.45917 7.32486 -0.000855 -0.003219 0.002262 +In 7.30987 4.36612 1.48037 0.000324 0.000282 -0.007348 +In 4.36612 7.30987 1.48037 0.000282 0.000324 -0.007348 +In 10.27993 4.32109 4.32445 0.00184 -0.004942 -0.002505 +In 4.32109 10.27993 4.32445 -0.004942 0.00184 -0.002505 +In 4.35761 4.35761 10.25556 -0.00798 -0.00798 0.001292 +In 1.47753 1.47753 4.40842 -0.005482 -0.005482 0.004872 +In 1.47767 4.40681 1.4714 -0.007976 0.003272 -0.003934 +In 4.40681 1.47767 1.4714 0.003272 -0.007976 -0.003934 +In 4.38513 4.38513 4.39238 -0.000238 -0.000238 0.003071 +P 7.80403 7.80403 7.56361 0.018399 0.018399 0.019593 +P 0.12015 0.12015 8.76114 -0.001282 -0.001282 0.008035 +P 0.09129 8.79057 0.09242 0.006824 -0.000376 0.002074 +P 8.79057 0.09129 0.09242 -0.000376 0.006824 0.002074 +P 0.01621 8.80356 5.85033 0.002873 -0.004102 0.001212 +P 11.70448 5.86483 8.79687 -0.001066 0.002189 -0.001841 +P 8.80356 0.01621 5.85033 -0.004102 0.002873 0.001212 +P 8.78069 5.82225 0.03026 0.000771 0.003052 -0.006812 +P 5.86483 11.70448 8.79687 0.002189 -0.001066 -0.001841 +P 5.82225 8.78069 0.03026 0.003052 0.000771 -0.006812 +P 8.79328 5.73795 5.73645 -0.003478 -0.005748 -0.000375 +P 5.73795 8.79328 5.73645 -0.005748 -0.003478 -0.000375 +P 5.76935 5.76935 8.75109 -9.7e-5 -9.7e-5 0.007521 +P 2.94028 8.78255 8.78496 -0.003966 0.000549 -0.001579 +P 8.78255 2.94028 8.78496 0.000549 -0.003966 -0.001579 +P 8.7811 8.7811 2.94006 -9.6e-5 -9.6e-5 -0.004541 +P 2.94531 0.01519 0.01429 -0.001001 -0.00065 -0.003269 +P 0.01519 2.94531 0.01429 -0.00065 -0.001001 -0.003269 +P 0.01624 0.01624 2.94793 -0.002683 -0.002683 -0.002106 +P 2.92864 0.01051 5.85797 -0.003304 -0.002513 0.007203 +P 0.01051 2.92864 5.85797 -0.002513 -0.003304 0.007203 +P 2.92461 5.85377 -0.0037 -0.006755 0.00175 -0.002429 +P -0.00304 5.85807 2.91287 -0.00066 0.004191 -0.000647 +P 5.85377 2.92461 -0.0037 0.00175 -0.006755 -0.002429 +P 5.85807 -0.00304 2.91287 0.004191 -0.00066 -0.000647 +P 2.90924 5.84437 5.84613 -0.003916 0.001998 0.003396 +P 5.84437 2.90924 5.84613 0.001998 -0.003916 0.003396 +P 5.84012 5.84012 2.9187 0.003671 0.003671 -0.002052 +P 2.93851 2.93851 8.7601 0.003383 0.003383 -0.002217 +P 2.90796 8.75702 2.93649 0.00438 -0.002934 0.001542 +P 8.75702 2.90796 2.93649 -0.002934 0.00438 0.001542 +P 2.9288 2.9288 2.92767 -0.00405 -0.00405 -0.00722 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21853131 stress="4.2681 3.34089 2.75728 3.34089 4.2681 2.75728 2.75728 2.75728 4.0013" pbc="T T T" +In 8.99734 8.99734 9.2973 0.037497 0.037497 0.038559 +In 10.61574 10.61574 10.55784 -0.006023 -0.006023 -0.003296 +In 10.3018 7.20777 7.16968 0.004446 -0.001035 -0.00616 +In 7.20777 10.3018 7.16968 -0.001035 0.004446 -0.00616 +In 7.15907 7.15907 10.31985 -0.003442 -0.003442 0.000354 +In 1.48806 10.24498 7.32846 -0.001939 0.001896 0.002936 +In 1.47509 7.33607 10.24904 -0.001747 0.003552 -0.00142 +In 10.24498 1.48806 7.32846 0.001896 -0.001939 0.002936 +In 10.23304 7.33273 1.4642 0.002038 0.003988 -0.003414 +In 7.33607 1.47509 10.24904 0.003552 -0.001747 -0.00142 +In 7.33273 10.23304 1.4642 0.003988 0.002038 -0.003414 +In 10.24797 10.24797 4.38648 -0.002118 -0.002118 0.001232 +In 10.24515 4.38714 10.25688 0.003024 0.000294 -0.001112 +In 4.38714 10.24515 10.25688 0.000294 0.003024 -0.001112 +In 7.30633 7.30633 4.38005 0.005751 0.005751 0.00287 +In 7.31775 4.37005 7.29219 0.003298 0.002801 0.008648 +In 4.37005 7.31775 7.29219 0.002801 0.003298 0.008648 +In 1.53689 1.53689 10.2745 -0.000139 -0.000139 0.003415 +In 1.52093 10.27156 1.52138 0.001502 0.001696 0.00211 +In 10.27156 1.52093 1.52138 0.001696 0.001502 0.00211 +In 1.44951 7.31006 4.39356 0.000101 0.000456 -0.000861 +In 1.45898 4.39777 7.32522 -0.005127 -0.002493 -0.000629 +In 7.31006 1.44951 4.39356 0.000456 0.000101 -0.000861 +In 4.39777 1.45898 7.32522 -0.002493 -0.005127 -0.000629 +In 7.30991 4.36611 1.47961 -0.001356 0.003353 -0.008842 +In 4.36611 7.30991 1.47961 0.003353 -0.001356 -0.008842 +In 10.28039 4.32072 4.32447 -0.001423 -0.003767 -0.003289 +In 4.32072 10.28039 4.32447 -0.003767 -0.001423 -0.003289 +In 4.357 4.357 10.25606 -0.006843 -0.006843 0.00118 +In 1.47649 1.47649 4.40885 0.003707 0.003707 0.004309 +In 1.47616 4.40728 1.47044 0.004109 0.000852 0.006079 +In 4.40728 1.47616 1.47044 0.000852 0.004109 0.006079 +In 4.38523 4.38523 4.39255 -0.003391 -0.003391 0.001344 +P 7.80591 7.80591 7.56539 -0.008004 -0.008004 -0.0127 +P 0.12029 0.12029 8.76155 0.000524 0.000524 0.003371 +P 0.0921 8.79078 0.09251 0.005826 0.001525 0.00247 +P 8.79078 0.0921 0.09251 0.001525 0.005826 0.00247 +P 0.01694 8.80333 5.85061 -0.006454 -0.003995 -0.000809 +P 11.7045 5.86527 8.79659 -0.005732 -0.000103 -0.001033 +P 8.80333 0.01694 5.85061 -0.003995 -0.006454 -0.000809 +P 8.78094 5.82293 0.02931 0.001218 -0.003194 -0.005082 +P 5.86527 11.7045 8.79659 -0.000103 -0.005732 -0.001033 +P 5.82293 8.78094 0.02931 -0.003194 0.001218 -0.005082 +P 8.79309 5.73726 5.73642 -0.004811 -0.004294 0.001448 +P 5.73726 8.79309 5.73642 -0.004294 -0.004811 0.001448 +P 5.7693 5.7693 8.75238 -0.000438 -0.000438 0.001442 +P 2.93957 8.78291 8.7849 0.001319 -0.002379 -0.001874 +P 8.78291 2.93957 8.7849 -0.002379 0.001319 -0.001874 +P 8.78115 8.78115 2.93922 0.001486 0.001486 0.001486 +P 2.94538 0.01549 0.01428 -0.003285 -0.007478 -0.008278 +P 0.01549 2.94538 0.01428 -0.007478 -0.003285 -0.008278 +P 0.01618 0.01618 2.94801 -0.006318 -0.006318 -0.004081 +P 2.92817 0.01 5.85881 -0.002625 0.000347 0.00478 +P 0.01 2.92817 5.85881 0.000347 -0.002625 0.00478 +P 2.92359 5.85386 -0.00415 -0.001705 0.002302 -0.001544 +P -0.00304 5.85862 2.91274 -0.003551 0.000568 0.001857 +P 5.85386 2.92359 -0.00415 0.002302 -0.001705 -0.001544 +P 5.85862 -0.00304 2.91274 0.000568 -0.003551 0.001857 +P 2.90851 5.84505 5.84702 0.000786 -0.007402 -0.005389 +P 5.84505 2.90851 5.84702 -0.007402 0.000786 -0.005389 +P 5.84079 5.84079 2.91858 -0.002534 -0.002534 -0.004078 +P 2.93823 2.93823 8.75972 0.006038 0.006038 0.000426 +P 2.90807 8.75642 2.93629 0.007688 0.003008 0.003276 +P 8.75642 2.90807 2.93629 0.003008 0.007688 0.003276 +P 2.92821 2.92821 2.92686 -0.00185 -0.00185 -0.003566 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2185433 stress="4.26817 3.33702 2.75277 3.33702 4.26817 2.75277 2.75277 2.75277 3.99468" pbc="T T T" +In 8.99757 8.99757 9.29716 0.027629 0.027629 0.030637 +In 10.61533 10.61533 10.55753 -0.000967 -0.000967 -0.001085 +In 10.3019 7.20777 7.16973 0.003132 -0.000404 -0.005269 +In 7.20777 10.3019 7.16973 -0.000404 0.003132 -0.005269 +In 7.15884 7.15884 10.32008 -0.001136 -0.001136 -0.001386 +In 1.48821 10.24505 7.32836 -0.002387 0.001374 0.00302 +In 1.47516 7.33602 10.24917 -0.001813 0.003364 -0.001929 +In 10.24505 1.48821 7.32836 0.001374 -0.002387 0.00302 +In 10.23296 7.33272 1.46433 0.002325 0.003497 -0.003554 +In 7.33602 1.47516 10.24917 0.003364 -0.001813 -0.001929 +In 7.33272 10.23296 1.46433 0.003497 0.002325 -0.003554 +In 10.24797 10.24797 4.38635 -0.001674 -0.001674 0.001765 +In 10.24513 4.38722 10.257 0.002978 -0.000231 -0.001436 +In 4.38722 10.24513 10.257 -0.000231 0.002978 -0.001436 +In 7.30631 7.30631 4.38002 0.005219 0.005219 0.002596 +In 7.31786 4.37016 7.29209 0.002484 0.001765 0.008144 +In 4.37016 7.31786 7.29209 0.001765 0.002484 0.008144 +In 1.53686 1.53686 10.27448 -0.000445 -0.000445 0.003382 +In 1.52081 10.27151 1.52132 0.001656 0.002113 0.001992 +In 10.27151 1.52081 1.52132 0.002113 0.001656 0.001992 +In 1.4495 7.31005 4.39358 -5.0e-5 0.00056 -0.000819 +In 1.45901 4.39775 7.32516 -0.004715 -0.002233 -0.000199 +In 7.31005 1.4495 4.39358 0.00056 -5.0e-5 -0.000819 +In 4.39775 1.45901 7.32516 -0.002233 -0.004715 -0.000199 +In 7.3099 4.36611 1.47975 -0.001066 0.002789 -0.008402 +In 4.36611 7.3099 1.47975 0.002789 -0.001066 -0.008402 +In 10.28031 4.32079 4.32447 -0.000935 -0.003892 -0.003145 +In 4.32079 10.28031 4.32447 -0.003892 -0.000935 -0.003145 +In 4.35711 4.35711 10.25597 -0.006907 -0.006907 0.00109 +In 1.47668 1.47668 4.40877 0.002161 0.002161 0.004347 +In 1.47644 4.40719 1.47062 0.002074 0.001213 0.004363 +In 4.40719 1.47644 1.47062 0.001213 0.002074 0.004363 +In 4.38521 4.38521 4.39252 -0.002848 -0.002848 0.001601 +P 7.80556 7.80556 7.56506 -0.003109 -0.003109 -0.006687 +P 0.12027 0.12027 8.76147 0.000176 0.000176 0.00426 +P 0.09195 8.79074 0.0925 0.006017 0.001157 0.002389 +P 8.79074 0.09195 0.0925 0.001157 0.006017 0.002389 +P 0.0168 8.80337 5.85056 -0.004728 -0.00402 -0.000434 +P 11.7045 5.86519 8.79664 -0.004866 0.00031 -0.00118 +P 8.80337 0.0168 5.85056 -0.00402 -0.004728 -0.000434 +P 8.78089 5.8228 0.02948 0.00113 -0.002051 -0.005401 +P 5.86519 11.7045 8.79664 0.00031 -0.004866 -0.00118 +P 5.8228 8.78089 0.02948 -0.002051 0.00113 -0.005401 +P 8.79313 5.73739 5.73643 -0.004579 -0.004559 0.001109 +P 5.73739 8.79313 5.73643 -0.004559 -0.004579 0.001109 +P 5.76931 5.76931 8.75214 -0.000374 -0.000374 0.002544 +P 2.9397 8.78285 8.78491 0.000326 -0.001845 -0.001832 +P 8.78285 2.9397 8.78491 -0.001845 0.000326 -0.001832 +P 8.78114 8.78114 2.93938 0.001186 0.001186 0.000372 +P 2.94537 0.01544 0.01428 -0.002875 -0.006222 -0.007365 +P 0.01544 2.94537 0.01428 -0.006222 -0.002875 -0.007365 +P 0.01619 0.01619 2.948 -0.005655 -0.005655 -0.003724 +P 2.92826 0.0101 5.85866 -0.002767 -0.000183 0.005236 +P 0.0101 2.92826 5.85866 -0.000183 -0.002767 0.005236 +P 2.92378 5.85384 -0.00407 -0.002658 0.002196 -0.001715 +P -0.00304 5.85851 2.91277 -0.00302 0.001238 0.001376 +P 5.85384 2.92378 -0.00407 0.002196 -0.002658 -0.001715 +P 5.85851 -0.00304 2.91277 0.001238 -0.00302 0.001376 +P 2.90864 5.84492 5.84685 -9.4e-5 -0.005663 -0.003762 +P 5.84492 2.90864 5.84685 -0.005663 -9.4e-5 -0.003762 +P 5.84067 5.84067 2.9186 -0.001381 -0.001381 -0.003707 +P 2.93828 2.93828 8.75979 0.005554 0.005554 -5.7e-5 +P 2.90805 8.75653 2.93633 0.007076 0.001918 0.002964 +P 8.75653 2.90805 2.93633 0.001918 0.007076 0.002964 +P 2.92832 2.92832 2.92701 -0.002267 -0.002267 -0.004248 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21880222 stress="4.26454 3.34797 2.74457 3.34797 4.26454 2.74457 2.74457 2.74457 3.97153" pbc="T T T" +In 8.99889 8.99889 9.29987 0.013489 0.013489 0.011256 +In 10.61655 10.61655 10.55844 0.000656 0.000656 0.007941 +In 10.30182 7.20773 7.16917 -0.002385 -0.002364 -0.003109 +In 7.20773 10.30182 7.16917 -0.002364 -0.002385 -0.003109 +In 7.15949 7.15949 10.31926 -0.002183 -0.002183 -0.001747 +In 1.48754 10.24493 7.3289 -0.002101 0.000187 0.000856 +In 1.47483 7.33642 10.24862 -0.001548 0.00115 -0.001057 +In 10.24493 1.48754 7.3289 0.000187 -0.002101 0.000856 +In 10.23336 7.33301 1.46367 -0.000884 0.002686 -0.002463 +In 7.33642 1.47483 10.24862 0.00115 -0.001548 -0.001057 +In 7.33301 10.23336 1.46367 0.002686 -0.000884 -0.002463 +In 10.24786 10.24786 4.38689 -0.002995 -0.002995 -0.000515 +In 10.24543 4.38695 10.25654 -0.000131 0.001404 -0.00209 +In 4.38695 10.24543 10.25654 0.001404 -0.000131 -0.00209 +In 7.30677 7.30677 4.3803 0.002199 0.002199 0.000938 +In 7.31768 4.36994 7.29301 -0.000401 0.002899 0.003732 +In 4.36994 7.31768 7.29301 0.002899 -0.000401 0.003732 +In 1.53691 1.53691 10.27479 0.003331 0.003331 -0.000928 +In 1.5213 10.27184 1.52166 0.003036 -0.001069 0.003549 +In 10.27184 1.5213 1.52166 -0.001069 0.003036 0.003549 +In 1.44954 7.31013 4.39344 0.002058 0.000101 -0.000594 +In 1.45855 4.39765 7.32535 -0.002839 -0.000563 -0.000596 +In 7.31013 1.44954 4.39344 0.000101 0.002058 -0.000594 +In 4.39765 1.45855 7.32535 -0.000563 -0.002839 -0.000596 +In 7.30985 4.36631 1.47869 -0.00112 0.00368 -0.005304 +In 4.36631 7.30985 1.47869 0.00368 -0.00112 -0.005304 +In 10.28051 4.32028 4.32425 -0.000652 0.000195 0.002155 +In 4.32028 10.28051 4.32425 0.000195 -0.000652 0.002155 +In 4.35625 4.35625 10.25635 -0.000547 -0.000547 0.002936 +In 1.47623 1.47623 4.40935 0.003615 0.003615 0.000338 +In 1.47571 4.40755 1.47038 0.003903 -0.001048 0.00489 +In 4.40755 1.47571 1.47038 -0.001048 0.003903 0.00489 +In 4.38506 4.38506 4.39274 -0.003222 -0.003222 -0.003676 +P 7.80644 7.80644 7.5656 0.004242 0.004242 0.004966 +P 0.12036 0.12036 8.76203 0.002088 0.002088 -0.000243 +P 0.09287 8.79095 0.09273 0.003078 0.002938 0.001375 +P 8.79095 0.09287 0.09273 0.002938 0.003078 0.001375 +P 0.01688 8.80294 5.85069 -0.004699 0.000377 -0.002056 +P 11.70415 5.86546 8.79639 -0.004039 -0.000199 -0.000859 +P 8.80294 0.01688 5.85069 0.000377 -0.004699 -0.002056 +P 8.78112 5.82304 0.02852 0.002617 -0.002547 -0.002776 +P 5.86546 11.70415 8.79639 -0.000199 -0.004039 -0.000859 +P 5.82304 8.78112 0.02852 -0.002547 0.002617 -0.002776 +P 8.79268 5.73665 5.73649 -0.001159 -0.003347 0.000698 +P 5.73665 8.79268 5.73649 -0.003347 -0.001159 0.000698 +P 5.76926 5.76926 8.75308 -0.00352 -0.00352 0.001766 +P 2.93931 8.78292 8.78473 0.001997 -0.00056 -0.00015 +P 8.78292 2.93931 8.78473 -0.00056 0.001997 -0.00015 +P 8.78126 8.78126 2.93891 0.001955 0.001955 0.001262 +P 2.94519 0.01516 0.01373 -0.000711 -0.004276 -0.003317 +P 0.01516 2.94519 0.01373 -0.004276 -0.000711 -0.003317 +P 0.01574 0.01574 2.94777 -0.00288 -0.00288 0.000575 +P 2.92777 0.00979 5.85954 -0.001751 -0.000727 1.2e-5 +P 0.00979 2.92777 5.85954 -0.000727 -0.001751 1.2e-5 +P 2.92299 5.85406 -0.00446 -0.000343 0.000709 -0.001532 +P -0.00327 5.85893 2.91279 -0.003671 -0.001259 0.00181 +P 5.85406 2.92299 -0.00446 0.000709 -0.000343 -0.001532 +P 5.85893 -0.00327 2.91279 -0.001259 -0.003671 0.00181 +P 2.90821 5.8449 5.8471 0.002412 -0.006095 -0.003648 +P 5.8449 2.90821 5.8471 -0.006095 0.002412 -0.003648 +P 5.84096 5.84096 2.91825 -0.003327 -0.003327 -0.001854 +P 2.93853 2.93853 8.75956 -0.000454 -0.000454 0.000255 +P 2.90863 8.75632 2.93643 0.003729 0.00149 -0.001835 +P 8.75632 2.90863 2.93643 0.00149 0.003729 -0.001835 +P 2.92781 2.92781 2.92622 -0.000603 -0.000603 0.001347 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21886801 stress="4.26195 3.35522 2.73996 3.35522 4.26195 2.73996 2.73996 2.73996 3.9569" pbc="T T T" +In 8.9997 8.9997 9.30154 0.005448 0.005448 0.000136 +In 10.6173 10.6173 10.55899 0.002119 0.002119 0.013841 +In 10.30178 7.20771 7.16883 -0.005722 -0.003648 -0.002168 +In 7.20771 10.30178 7.16883 -0.003648 -0.005722 -0.002168 +In 7.15989 7.15989 10.31875 -0.002574 -0.002574 -0.002368 +In 1.48713 10.24485 7.32922 -0.00232 -0.00057 -0.00014 +In 1.47463 7.33666 10.24828 -0.001547 -1.9e-5 -0.000721 +In 10.24485 1.48713 7.32922 -0.00057 -0.00232 -0.00014 +In 10.23361 7.33318 1.46327 -0.00267 0.002378 -0.00211 +In 7.33666 1.47463 10.24828 -1.9e-5 -0.001547 -0.000721 +In 7.33318 10.23361 1.46327 0.002378 -0.00267 -0.00211 +In 10.24779 10.24779 4.38721 -0.003913 -0.003913 -0.001659 +In 10.24561 4.38679 10.25626 -0.001822 0.002243 -0.002742 +In 4.38679 10.24561 10.25626 0.002243 -0.001822 -0.002742 +In 7.30705 7.30705 4.38048 0.00067 0.00067 0.000148 +In 7.31757 4.3698 7.29357 -0.002179 0.00355 0.001534 +In 4.3698 7.31757 7.29357 0.00355 -0.002179 0.001534 +In 1.53694 1.53694 10.27498 0.00556 0.00556 -0.003492 +In 1.52161 10.27204 1.52188 0.004089 -0.002814 0.00467 +In 10.27204 1.52161 1.52188 -0.002814 0.004089 0.00467 +In 1.44956 7.31018 4.39336 0.003335 -0.000149 -0.000552 +In 1.45826 4.39759 7.32547 -0.001953 0.000342 -0.000796 +In 7.31018 1.44956 4.39336 -0.000149 0.003335 -0.000552 +In 4.39759 1.45826 7.32547 0.000342 -0.001953 -0.000796 +In 7.30982 4.36644 1.47803 -0.001215 0.004339 -0.003949 +In 4.36644 7.30982 1.47803 0.004339 -0.001215 -0.003949 +In 10.28063 4.31997 4.32411 -0.000432 0.002432 0.005277 +In 4.31997 10.28063 4.32411 0.002432 -0.000432 0.005277 +In 4.35571 4.35571 10.25658 0.002954 0.002954 0.004214 +In 1.47595 1.47595 4.4097 0.00441 0.00441 -0.001867 +In 1.47527 4.40778 1.47024 0.004814 -0.002313 0.005207 +In 4.40778 1.47527 1.47024 -0.002313 0.004814 0.005207 +In 4.38497 4.38497 4.39287 -0.003618 -0.003618 -0.006767 +P 7.80697 7.80697 7.56594 0.008679 0.008679 0.012075 +P 0.12043 0.12043 8.76238 0.003248 0.003248 -0.003041 +P 0.09344 8.79107 0.09287 0.001267 0.004007 0.000758 +P 8.79107 0.09344 0.09287 0.004007 0.001267 0.000758 +P 0.01693 8.80267 5.85078 -0.004702 0.003047 -0.00305 +P 11.70394 5.86564 8.79623 -0.00355 -0.000525 -0.000665 +P 8.80267 0.01693 5.85078 0.003047 -0.004702 -0.00305 +P 8.78126 5.82319 0.02794 0.003512 -0.002868 -0.001172 +P 5.86564 11.70394 8.79623 -0.000525 -0.00355 -0.000665 +P 5.82319 8.78126 0.02794 -0.002868 0.003512 -0.001172 +P 8.7924 5.7362 5.73653 0.000913 -0.002612 0.000447 +P 5.7362 8.7924 5.73653 -0.002612 0.000913 0.000447 +P 5.76922 5.76922 8.75366 -0.005463 -0.005463 0.001299 +P 2.93906 8.78297 8.78463 0.003019 0.000207 0.000875 +P 8.78297 2.93906 8.78463 0.000207 0.003019 0.000875 +P 8.78133 8.78133 2.93863 0.002408 0.002408 0.001815 +P 2.94508 0.01498 0.01339 0.000599 -0.003105 -0.000838 +P 0.01498 2.94508 0.01339 -0.003105 0.000599 -0.000838 +P 0.01546 0.01546 2.94763 -0.001209 -0.001209 0.003212 +P 2.92748 0.0096 5.86009 -0.001143 -0.001075 -0.003184 +P 0.0096 2.92748 5.86009 -0.001075 -0.001143 -0.003184 +P 2.9225 5.85419 -0.0047 0.001061 -0.000213 -0.001422 +P -0.00341 5.85918 2.91281 -0.00409 -0.002798 0.002079 +P 5.85419 2.9225 -0.0047 -0.000213 0.001061 -0.001422 +P 5.85918 -0.00341 2.91281 -0.002798 -0.00409 0.002079 +P 2.90794 5.84489 5.84725 0.003939 -0.006384 -0.003584 +P 5.84489 2.90794 5.84725 -0.006384 0.003939 -0.003584 +P 5.84113 5.84113 2.91804 -0.004533 -0.004533 -0.000731 +P 2.93868 2.93868 8.75942 -0.00414 -0.00414 0.000435 +P 2.90899 8.75619 2.93649 0.001678 0.001211 -0.004768 +P 8.75619 2.90899 2.93649 0.001211 0.001678 -0.004768 +P 2.92749 2.92749 2.92573 0.000407 0.000407 0.004783 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21904644 stress="4.27219 3.33592 2.73414 3.33592 4.27219 2.73414 2.73414 2.73414 3.95947" pbc="T T T" +In 9.00068 9.00068 9.30261 0.004372 0.004372 0.000348 +In 10.61796 10.61796 10.5605 0.006449 0.006449 0.006544 +In 10.30127 7.20739 7.16842 -0.001323 -0.002332 -0.002712 +In 7.20739 10.30127 7.16842 -0.002332 -0.001323 -0.002712 +In 7.15993 7.15993 10.31824 -0.001962 -0.001962 -0.000731 +In 1.48667 10.24476 7.32942 -0.001215 -0.001371 -0.001684 +In 1.47437 7.33682 10.248 -0.001231 -0.000453 -0.000426 +In 10.24476 1.48667 7.32942 -0.001371 -0.001215 -0.001684 +In 10.23354 7.33349 1.46283 -0.000909 0.000833 -0.000451 +In 7.33682 1.47437 10.248 -0.000453 -0.001231 -0.000426 +In 7.33349 10.23354 1.46283 0.000833 -0.000909 -0.000451 +In 10.24742 10.24742 4.38729 -0.000743 -0.000743 -0.002548 +In 10.24558 4.38687 10.25585 -0.000581 0.0004 -0.001217 +In 4.38687 10.24558 10.25585 0.0004 -0.000581 -0.001217 +In 7.30729 7.30729 4.3806 -0.002133 -0.002133 -0.000526 +In 7.31732 4.37001 7.29406 -0.003746 0.001155 -0.002146 +In 4.37001 7.31732 7.29406 0.001155 -0.003746 -0.002146 +In 1.53742 1.53742 10.27481 0.001515 0.001515 0.000768 +In 1.52214 10.27194 1.5224 0.001425 0.000696 0.00294 +In 10.27194 1.52214 1.5224 0.000696 0.001425 0.00294 +In 1.44985 7.31019 4.39326 0.002289 -0.000236 -0.00059 +In 1.45792 4.39758 7.32549 -0.000808 -0.000284 -0.001612 +In 7.31019 1.44985 4.39326 -0.000236 0.002289 -0.00059 +In 4.39758 1.45792 7.32549 -0.000284 -0.000808 -0.001612 +In 7.30969 4.36688 1.47729 -0.000629 0.002064 -0.001126 +In 4.36688 7.30969 1.47729 0.002064 -0.000629 -0.001126 +In 10.28068 4.31997 4.32446 -0.001319 0.000272 0.003156 +In 4.31997 10.28068 4.32446 0.000272 -0.001319 0.003156 +In 4.35562 4.35562 10.25708 -0.000523 -0.000523 0.001757 +In 1.47614 1.47614 4.40977 0.000688 0.000688 -0.001965 +In 1.47538 4.40773 1.47057 0.000865 -0.00182 0.001927 +In 4.40773 1.47538 1.47057 -0.00182 0.000865 0.001927 +In 4.38461 4.38461 4.39239 -0.001579 -0.001579 -0.005457 +P 7.80804 7.80804 7.56716 0.003661 0.003661 0.011008 +P 0.12074 0.12074 8.76235 0.000163 0.000163 0.002753 +P 0.0939 8.79149 0.09302 0.001672 -0.000413 0.002687 +P 8.79149 0.0939 0.09302 -0.000413 0.001672 0.002687 +P 0.01657 8.80275 5.85057 -0.002109 -0.000736 -0.000904 +P 11.70351 5.8657 8.79608 -0.001422 0.001453 -0.001508 +P 8.80275 0.01657 5.85057 -0.000736 -0.002109 -0.000904 +P 8.78164 5.82305 0.02746 0.000644 0.001689 -0.001296 +P 5.8657 11.70351 8.79608 0.001453 -0.001422 -0.001508 +P 5.82305 8.78164 0.02746 0.001689 0.000644 -0.001296 +P 8.7923 5.73569 5.73659 -0.002278 -0.000278 0.000114 +P 5.73569 8.7923 5.73659 -0.000278 -0.002278 0.000114 +P 5.76875 5.76875 8.75414 -0.002925 -0.002925 -4.3e-5 +P 2.93916 8.78302 8.78463 0.000833 -0.00097 -0.000952 +P 8.78302 2.93916 8.78463 -0.00097 0.000833 -0.000952 +P 8.78157 8.78157 2.93859 -0.001237 -0.001237 -0.000734 +P 2.94506 0.01461 0.0131 0.001986 0.001175 0.001554 +P 0.01461 2.94506 0.0131 0.001175 0.001986 0.001554 +P 0.01519 0.01519 2.9478 0.001264 0.001264 0.003159 +P 2.92719 0.00938 5.86017 -0.000915 -0.000609 -0.002505 +P 0.00938 2.92719 5.86017 -0.000609 -0.000915 -0.002505 +P 2.92227 5.85426 -0.00497 -0.000276 -0.000347 0.000661 +P -0.00384 5.85911 2.91299 -0.00138 -0.000447 0.000155 +P 5.85426 2.92227 -0.00497 -0.000347 -0.000276 0.000661 +P 5.85911 -0.00384 2.91299 -0.000447 -0.00138 0.000155 +P 2.9081 5.84435 5.84705 0.003263 -0.002039 -0.000694 +P 5.84435 2.9081 5.84705 -0.002039 0.003263 -0.000694 +P 5.84087 5.84087 2.91784 -0.001105 -0.001105 0.00048 +P 2.93843 2.93843 8.75936 0.001698 0.001698 -0.001532 +P 2.90936 8.75621 2.93613 0.004517 -0.002473 -0.00119 +P 8.75621 2.90936 2.93613 -0.002473 0.004517 -0.00119 +P 2.92732 2.92732 2.92582 0.000114 0.000114 0.002361 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21911585 stress="4.28096 3.32007 2.72931 3.32007 4.28096 2.72931 2.72931 2.72931 3.96181" pbc="T T T" +In 9.00153 9.00153 9.30356 0.003369 0.003369 0.000683 +In 10.61853 10.61853 10.56183 0.010399 0.010399 -1.6e-5 +In 10.30082 7.20712 7.16807 0.002676 -0.001086 -0.003273 +In 7.20712 10.30082 7.16807 -0.001086 0.002676 -0.003273 +In 7.15996 7.15996 10.31778 -0.001271 -0.001271 0.000718 +In 1.48627 10.24467 7.32959 -0.00027 -0.002066 -0.002958 +In 1.47414 7.33695 10.24775 -0.000924 -0.000791 -0.000188 +In 10.24467 1.48627 7.32959 -0.002066 -0.00027 -0.002958 +In 10.23349 7.33377 1.46245 0.000784 -0.000551 0.000989 +In 7.33695 1.47414 10.24775 -0.000791 -0.000924 -0.000188 +In 7.33377 10.23349 1.46245 -0.000551 0.000784 0.000989 +In 10.2471 10.2471 4.38735 0.002178 0.002178 -0.003177 +In 10.24555 4.38694 10.25549 0.000625 -0.001339 0.000142 +In 4.38694 10.24555 10.25549 -0.001339 0.000625 0.000142 +In 7.3075 7.3075 4.3807 -0.004561 -0.004561 -0.001096 +In 7.3171 4.37019 7.29449 -0.005074 -0.001072 -0.00527 +In 4.37019 7.3171 7.29449 -0.001072 -0.005074 -0.00527 +In 1.53785 1.53785 10.27466 -0.002224 -0.002224 0.004721 +In 1.52261 10.27185 1.52286 -0.000976 0.003934 0.001331 +In 10.27185 1.52261 1.52286 0.003934 -0.000976 0.001331 +In 1.45011 7.31021 4.39317 0.001259 -0.000284 -0.000641 +In 1.45762 4.39757 7.3255 0.000191 -0.000861 -0.002264 +In 7.31021 1.45011 4.39317 -0.000284 0.001259 -0.000641 +In 4.39757 1.45762 7.3255 -0.000861 0.000191 -0.002264 +In 7.30959 4.36726 1.47663 -8.5e-5 -2.3e-5 0.001311 +In 4.36726 7.30959 1.47663 -2.3e-5 -8.5e-5 0.001311 +In 10.28072 4.31998 4.32477 -0.002039 -0.00176 0.001086 +In 4.31998 10.28072 4.32477 -0.00176 -0.002039 0.001086 +In 4.35553 4.35553 10.25751 -0.003739 -0.003739 -0.000482 +In 1.47631 1.47631 4.40984 -0.002786 -0.002786 -0.001891 +In 1.47548 4.40769 1.47087 -0.002857 -0.001244 -0.001171 +In 4.40769 1.47548 1.47087 -0.001244 -0.002857 -0.001171 +In 4.38429 4.38429 4.39198 0.000255 0.000255 -0.003996 +P 7.80897 7.80897 7.56822 -0.000742 -0.000742 0.010092 +P 0.12101 0.12101 8.76232 -0.002516 -0.002516 0.00776 +P 0.09431 8.79185 0.09316 0.001998 -0.004267 0.004378 +P 8.79185 0.09431 0.09316 -0.004267 0.001998 0.004378 +P 0.01625 8.80283 5.8504 0.000153 -0.004023 0.000966 +P 11.70313 5.86576 8.79595 0.000428 0.003173 -0.00223 +P 8.80283 0.01625 5.8504 -0.004023 0.000153 0.000966 +P 8.78197 5.82292 0.02705 -0.001886 0.005686 -0.001393 +P 5.86576 11.70313 8.79595 0.003173 0.000428 -0.00223 +P 5.82292 8.78197 0.02705 0.005686 -0.001886 -0.001393 +P 8.79221 5.73524 5.73665 -0.005038 0.001764 -0.000164 +P 5.73524 8.79221 5.73665 0.001764 -0.005038 -0.000164 +P 5.76833 5.76833 8.75456 -0.000699 -0.000699 -0.001214 +P 2.93925 8.78306 8.78464 -0.001049 -0.001996 -0.002536 +P 8.78306 2.93925 8.78464 -0.001996 -0.001049 -0.002536 +P 8.78179 8.78179 2.93857 -0.004418 -0.004418 -0.002966 +P 2.94505 0.01429 0.01285 0.003191 0.004933 0.003657 +P 0.01429 2.94505 0.01285 0.004933 0.003191 0.003657 +P 0.01494 0.01494 2.94796 0.00342 0.00342 0.003102 +P 2.92695 0.0092 5.86024 -0.00068 -0.000195 -0.001911 +P 0.0092 2.92695 5.86024 -0.000195 -0.00068 -0.001911 +P 2.92208 5.85432 -0.00521 -0.001393 -0.000469 0.002494 +P -0.00421 5.85905 2.91316 0.001016 0.001603 -0.001494 +P 5.85432 2.92208 -0.00521 -0.000469 -0.001393 0.002494 +P 5.85905 -0.00421 2.91316 0.001603 0.001016 -0.001494 +P 2.90823 5.84388 5.84687 0.002664 0.001759 0.001817 +P 5.84388 2.90823 5.84687 0.001759 0.002664 0.001817 +P 5.84064 5.84064 2.91767 0.001868 0.001868 0.001497 +P 2.93821 2.93821 8.75932 0.006763 0.006763 -0.003238 +P 2.90969 8.75623 2.93582 0.006975 -0.005691 0.001942 +P 8.75623 2.90969 2.93582 -0.005691 0.006975 0.001942 +P 2.92717 2.92717 2.9259 -0.000116 -0.000116 0.000263 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2193034 stress="4.28539 3.34129 2.74767 3.34129 4.28539 2.74767 2.74767 2.74767 3.97062" pbc="T T T" +In 9.00261 9.00261 9.30453 0.005899 0.005899 0.00445 +In 10.6199 10.6199 10.5631 0.004848 0.004848 0.003043 +In 10.3006 7.20676 7.16748 0.001323 -0.000878 -0.002613 +In 7.20676 10.3006 7.16748 -0.000878 0.001323 -0.002613 +In 7.1599 7.1599 10.3174 -0.000434 -0.000434 -0.001234 +In 1.48587 10.24443 7.32953 -5.0e-5 -0.001468 -0.001545 +In 1.47385 7.33702 10.2475 0.000745 -0.000749 0.000293 +In 10.24443 1.48587 7.32953 -0.001468 -5.0e-5 -0.001545 +In 10.23349 7.33399 1.46216 0.001084 -0.001604 0.002046 +In 7.33702 1.47385 10.2475 -0.000749 0.000745 0.000293 +In 7.33399 10.23349 1.46216 -0.001604 0.001084 0.002046 +In 10.24695 10.24695 4.38716 0.001413 0.001413 -0.002467 +In 10.24557 4.3869 10.25516 0.000508 -0.001568 0.000601 +In 4.3869 10.24557 10.25516 -0.001568 0.000508 0.000601 +In 7.30734 7.30734 4.38072 -0.004149 -0.004149 -0.001117 +In 7.31649 4.37028 7.29449 -0.003246 -0.001455 -0.003828 +In 4.37028 7.31649 7.29449 -0.001455 -0.003246 -0.003828 +In 1.53808 1.53808 10.27489 -0.000165 -0.000165 0.002731 +In 1.52299 10.27207 1.52341 0.000851 0.002085 0.001398 +In 10.27207 1.52299 1.52341 0.002085 0.000851 0.001398 +In 1.45046 7.3102 4.39304 0.001001 -0.001272 -0.00037 +In 1.45734 4.39749 7.32533 0.000941 5.1e-5 -0.002214 +In 7.3102 1.45046 4.39304 -0.001272 0.001001 -0.00037 +In 4.39749 1.45734 7.32533 5.1e-5 0.000941 -0.002214 +In 7.30948 4.36764 1.4761 -0.000594 0.000826 0.000435 +In 4.36764 7.30948 1.4761 0.000826 -0.000594 0.000435 +In 10.28059 4.31984 4.32515 -0.002437 0.000455 -0.000934 +In 4.31984 10.28059 4.32515 0.000455 -0.002437 -0.000934 +In 4.35516 4.35516 10.2579 -0.002576 -0.002576 0.000545 +In 1.47625 1.47625 4.40975 -0.002392 -0.002392 0.000191 +In 1.47536 4.40755 1.47107 -0.00295 0.001501 -0.000951 +In 4.40755 1.47536 1.47107 0.001501 -0.00295 -0.000951 +In 4.38401 4.38401 4.39126 0.002068 0.002068 -0.000301 +P 7.80982 7.80982 7.57004 -0.004476 -0.004476 0.007639 +P 0.12107 0.12107 8.76289 4.3e-5 4.3e-5 0.001014 +P 0.09486 8.79187 0.09363 0.001194 -0.002063 0.003287 +P 8.79187 0.09486 0.09363 -0.002063 0.001194 0.003287 +P 0.01596 8.80258 5.8503 0.001851 -0.0032 -0.000631 +P 11.7028 5.86606 8.79564 0.001891 0.001217 -0.001935 +P 8.80258 0.01596 5.8503 -0.0032 0.001851 -0.000631 +P 8.78215 5.82324 0.02653 -0.002387 0.004863 -0.000911 +P 5.86606 11.7028 8.79564 0.001217 0.001891 -0.001935 +P 5.82324 8.78215 0.02653 0.004863 -0.002387 -0.000911 +P 8.79173 5.73495 5.73669 -0.00421 0.002862 -0.000292 +P 5.73495 8.79173 5.73669 0.002862 -0.00421 -0.000292 +P 5.76787 5.76787 8.75487 0.000569 0.000569 -0.000476 +P 2.93925 8.78294 8.78444 -0.001259 -0.002515 -0.003199 +P 8.78294 2.93925 8.78444 -0.002515 -0.001259 -0.003199 +P 8.78166 8.78166 2.93831 -0.004615 -0.004615 -0.001507 +P 2.94528 0.01436 0.01289 0.001856 0.003616 0.003104 +P 0.01436 2.94528 0.01289 0.003616 0.001856 0.003104 +P 0.01497 0.01497 2.94835 0.002747 0.002747 0.000618 +P 2.92665 0.009 5.86016 -0.001118 0.000405 -0.00028 +P 0.009 2.92665 5.86016 0.000405 -0.001118 -0.00028 +P 2.92178 5.85434 -0.00525 -0.001404 -0.000798 0.002687 +P -0.0045 5.85912 2.91319 0.001983 0.001088 -0.000433 +P 5.85434 2.92178 -0.00525 -0.000798 -0.001404 0.002687 +P 5.85912 -0.0045 2.91319 0.001088 0.001983 -0.000433 +P 2.90857 5.84356 5.84684 -0.000995 0.001734 -5.0e-6 +P 5.84356 2.90857 5.84684 0.001734 -0.000995 -5.0e-6 +P 5.84056 5.84056 2.91762 0.002231 0.002231 -0.000525 +P 2.93853 2.93853 8.75902 0.002562 0.002562 -0.002245 +P 2.91055 8.7558 2.93567 0.002742 -0.002769 0.002303 +P 8.7558 2.91055 2.93567 -0.002769 0.002742 0.002303 +P 2.92702 2.92702 2.92599 -0.001256 -0.001256 -0.002385 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21947586 stress="4.29138 3.36892 2.77241 3.36892 4.29138 2.77241 2.77241 2.77241 3.98299" pbc="T T T" +In 9.00418 9.00418 9.30592 0.00899 0.00899 0.009289 +In 10.62186 10.62186 10.56494 -0.004114 -0.004114 0.006712 +In 10.30028 7.20625 7.16662 -0.000579 -0.00027 -0.001112 +In 7.20625 10.30028 7.16662 -0.00027 -0.000579 -0.001112 +In 7.15981 7.15981 10.31684 0.000927 0.000927 -0.003764 +In 1.48528 10.24408 7.32944 0.000705 -0.000356 0.000603 +In 1.47343 7.33712 10.24714 0.003399 -0.000727 0.001166 +In 10.24408 1.48528 7.32944 -0.000356 0.000705 0.000603 +In 10.2335 7.3343 1.46174 0.001459 -0.003435 0.003918 +In 7.33712 1.47343 10.24714 -0.000727 0.003399 0.001166 +In 7.3343 10.2335 1.46174 -0.003435 0.001459 0.003918 +In 10.24675 10.24675 4.3869 0.000391 0.000391 -0.001187 +In 10.2456 4.38685 10.25467 0.000254 -0.001852 0.001581 +In 4.38685 10.2456 10.25467 -0.001852 0.000254 0.001581 +In 7.30712 7.30712 4.38075 -0.003177 -0.003177 -0.001197 +In 7.31561 4.37042 7.2945 7.4e-5 -0.002122 -0.00169 +In 4.37042 7.31561 7.2945 -0.002122 7.4e-5 -0.00169 +In 1.53842 1.53842 10.27521 0.002549 0.002549 -0.000547 +In 1.52353 10.27238 1.5242 0.003107 -0.000947 0.000879 +In 10.27238 1.52353 1.5242 -0.000947 0.003107 0.000879 +In 1.45095 7.31019 4.39285 0.000129 -0.00268 0.000158 +In 1.45694 4.39738 7.32509 0.002337 0.00145 -0.001918 +In 7.31019 1.45095 4.39285 -0.00268 0.000129 0.000158 +In 4.39738 1.45694 7.32509 0.00145 0.002337 -0.001918 +In 7.30932 4.36817 1.47533 -0.001227 0.001714 -0.000476 +In 4.36817 7.30932 1.47533 0.001714 -0.001227 -0.000476 +In 10.28042 4.31965 4.32571 -0.002878 0.003795 -0.004302 +In 4.31965 10.28042 4.32571 0.003795 -0.002878 -0.004302 +In 4.35462 4.35462 10.25845 -0.000528 -0.000528 0.001643 +In 1.47617 1.47617 4.40963 -0.001681 -0.001681 0.003324 +In 1.47517 4.40735 1.47135 -0.002919 0.005615 -0.000818 +In 4.40735 1.47517 1.47135 0.005615 -0.002919 -0.000818 +In 4.3836 4.3836 4.39023 0.004886 0.004886 0.005576 +P 7.81104 7.81104 7.57266 -0.009909 -0.009909 0.00399 +P 0.12117 0.12117 8.76372 0.003674 0.003674 -0.008676 +P 0.09566 8.7919 0.09431 -0.0 0.001067 0.001657 +P 8.7919 0.09566 0.09431 0.001067 -0.0 0.001657 +P 0.01553 8.80223 5.85016 0.004334 -0.002037 -0.00295 +P 11.70232 5.8665 8.7952 0.003998 -0.001605 -0.001551 +P 8.80223 0.01553 5.85016 -0.002037 0.004334 -0.00295 +P 8.78241 5.82371 0.0258 -0.003146 0.003667 -0.000224 +P 5.8665 11.70232 8.7952 -0.001605 0.003998 -0.001551 +P 5.82371 8.78241 0.0258 0.003667 -0.003146 -0.000224 +P 8.79105 5.73453 5.73675 -0.003049 0.004424 -0.00053 +P 5.73453 8.79105 5.73675 0.004424 -0.003049 -0.00053 +P 5.76721 5.76721 8.75532 0.002386 0.002386 0.000495 +P 2.93925 8.78278 8.78417 -0.001612 -0.003267 -0.004194 +P 8.78278 2.93925 8.78417 -0.003267 -0.001612 -0.004194 +P 8.78146 8.78146 2.93794 -0.004918 -0.004918 0.000514 +P 2.94561 0.01446 0.01295 -9.8e-5 0.001736 0.002307 +P 0.01446 2.94561 0.01295 0.001736 -9.8e-5 0.002307 +P 0.01502 0.01502 2.94891 0.001776 0.001776 -0.003012 +P 2.92623 0.00872 5.86005 -0.001782 0.001252 0.002021 +P 0.00872 2.92623 5.86005 0.001252 -0.001782 0.002021 +P 2.92135 5.85437 -0.0053 -0.001456 -0.001304 0.002937 +P -0.00491 5.85921 2.91325 0.003365 0.000335 0.001034 +P 5.85437 2.92135 -0.0053 -0.001304 -0.001456 0.002937 +P 5.85921 -0.00491 2.91325 0.000335 0.003365 0.001034 +P 2.90906 5.8431 5.8468 -0.006274 0.001723 -0.002652 +P 5.8431 2.90906 5.8468 0.001723 -0.006274 -0.002652 +P 5.84045 5.84045 2.91754 0.002759 0.002759 -0.003397 +P 2.93899 2.93899 8.75859 -0.003447 -0.003447 -0.000887 +P 2.91178 8.75519 2.93545 -0.003377 0.001422 0.002851 +P 8.75519 2.91178 2.93545 0.001422 -0.003377 0.002851 +P 2.9268 2.9268 2.92613 -0.002924 -0.002924 -0.006269 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.1692546 stress="4.19368 3.1426 2.11422 3.1426 4.19368 2.11422 2.11422 2.11422 4.23834" pbc="T T T" +In 8.92554 8.92554 9.32969 0.265833 0.265833 0.087319 +In 10.5784 10.5784 10.50009 -0.01345 -0.01345 0.07676 +In 10.31109 7.20689 7.13505 0.045786 0.005314 0.024322 +In 7.20689 10.31109 7.13505 0.005314 0.045786 0.024322 +In 7.14623 7.14623 10.35476 -0.11 -0.11 0.107379 +In 1.49331 10.25059 7.32908 -0.035958 -0.001419 -0.001698 +In 1.46728 7.34147 10.25396 -0.019194 -0.00847 0.016782 +In 10.25059 1.49331 7.32908 -0.001419 -0.035958 -0.001698 +In 10.23612 7.33202 1.46277 0.014152 0.008732 -0.008416 +In 7.34147 1.46728 10.25396 -0.00847 -0.019194 0.016782 +In 7.33202 10.23612 1.46277 0.008732 0.014152 -0.008416 +In 10.24141 10.24141 4.38888 0.01635 0.01635 0.010265 +In 10.23543 4.38438 10.25663 0.033797 0.016856 0.009296 +In 4.38438 10.23543 10.25663 0.016856 0.033797 0.009296 +In 7.31203 7.31203 4.39592 0.009431 0.009431 0.009158 +In 7.32571 4.38015 7.29577 -0.000739 0.010285 0.008825 +In 4.38015 7.32571 7.29577 0.010285 -0.000739 0.008825 +In 1.55138 1.55138 10.27195 -0.062362 -0.062362 0.044282 +In 1.5363 10.26408 1.54119 -0.107348 0.06362 -0.110803 +In 10.26408 1.5363 1.54119 0.06362 -0.107348 -0.110803 +In 1.47619 7.30696 4.38427 -0.100587 -0.043304 0.079533 +In 1.45934 4.40175 7.32887 -0.024181 0.028464 -0.007604 +In 7.30696 1.47619 4.38427 -0.043304 -0.100587 0.079533 +In 4.40175 1.45934 7.32887 0.028464 -0.024181 -0.007604 +In 7.29976 4.35744 1.49823 -0.046406 0.05642 -0.080201 +In 4.35744 7.29976 1.49823 0.05642 -0.046406 -0.080201 +In 10.30899 4.3039 4.32023 -0.088283 0.015349 -0.037588 +In 4.3039 10.30899 4.32023 0.015349 -0.088283 -0.037588 +In 4.36598 4.36598 10.26936 -0.024972 -0.024972 -0.042066 +In 1.47087 1.47087 4.40337 0.021683 0.021683 0.009782 +In 1.4668 4.40491 1.4714 0.034217 0.001126 0.005098 +In 4.40491 1.4668 1.4714 0.001126 0.034217 0.005098 +In 4.38643 4.38643 4.39475 -0.024369 -0.024369 0.017809 +P 7.84476 7.84476 7.47906 -0.122711 -0.122711 -0.151609 +P 0.12696 0.12696 8.76735 -0.007272 -0.007272 -0.051485 +P 0.09399 8.80754 0.09878 -0.041515 -0.031663 -0.04523 +P 8.80754 0.09399 0.09878 -0.031663 -0.041515 -0.04523 +P 0.04066 8.80589 5.8317 -0.041706 -0.015627 0.045202 +P 11.69444 5.8687 8.7959 0.001275 0.016239 -0.012319 +P 8.80589 0.04066 5.8317 -0.015627 -0.041706 0.045202 +P 8.77683 5.80061 0.05256 0.008625 0.055354 -0.031598 +P 5.8687 11.69444 8.7959 0.016239 0.001275 -0.012319 +P 5.80061 8.77683 0.05256 0.055354 0.008625 -0.031598 +P 8.80847 5.70541 5.71248 -0.06213 0.101811 0.089446 +P 5.70541 8.80847 5.71248 0.101811 -0.06213 0.089446 +P 5.77653 5.77653 8.76154 0.029509 0.029509 -0.059224 +P 2.9367 8.78044 8.78508 -0.007834 -0.01045 -0.006465 +P 8.78044 2.9367 8.78508 -0.01045 -0.007834 -0.006465 +P 8.77916 8.77916 2.93787 -0.009914 -0.009914 0.000421 +P 2.94325 0.01034 0.01357 0.000695 0.004862 -0.001934 +P 0.01034 2.94325 0.01357 0.004862 0.000695 -0.001934 +P 0.00999 0.00999 2.95027 0.017069 0.017069 -0.019351 +P 2.92862 0.0164 5.8565 -0.060311 0.073365 0.087641 +P 0.0164 2.92862 5.8565 0.073365 -0.060311 0.087641 +P 2.91984 5.8551 0.00108 -0.027044 0.003811 -0.005267 +P 11.70477 5.85837 2.92211 0.067003 0.053499 -0.071743 +P 5.8551 2.91984 0.00108 0.003811 -0.027044 -0.005267 +P 5.85837 11.70477 2.92211 0.053499 0.067003 -0.071743 +P 2.91735 5.84575 5.85518 -0.007941 -0.008606 -0.007467 +P 5.84575 2.91735 5.85518 -0.008606 -0.007941 -0.007467 +P 5.84319 5.84319 2.93038 -0.003288 -0.003288 0.0038 +P 2.94989 2.94989 8.75458 0.009889 0.009889 0.064634 +P 2.92172 8.74984 2.94116 -0.016335 0.101839 0.022796 +P 8.74984 2.92172 2.94116 0.101839 -0.016335 0.022796 +P 2.92775 2.92775 2.92921 -0.006872 -0.006872 -0.029094 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21966054 stress="4.29156 3.37664 2.78518 3.37664 4.29156 2.78518 2.78518 2.78518 3.9699" pbc="T T T" +In 9.00589 9.00589 9.30753 -0.003392 -0.003392 -0.004041 +In 10.62288 10.62288 10.56667 0.002732 0.002732 0.006109 +In 10.30003 7.20589 7.16596 -0.003059 0.001735 0.001703 +In 7.20589 10.30003 7.16596 0.001735 -0.003059 0.001703 +In 7.15981 7.15981 10.31619 0.004131 0.004131 -0.00612 +In 1.48493 10.24382 7.32943 0.000426 -0.000369 0.000313 +In 1.4734 7.33714 10.24698 0.00284 -0.000403 0.001206 +In 10.24382 1.48493 7.32943 -0.000369 0.000426 0.000313 +In 10.23361 7.33426 1.46174 0.00084 -0.002478 0.003453 +In 7.33714 1.4734 10.24698 -0.000403 0.00284 0.001206 +In 7.33426 10.23361 1.46174 -0.002478 0.00084 0.003453 +In 10.24664 10.24664 4.38663 -0.000925 -0.000925 -0.001607 +In 10.24564 4.38668 10.25447 -0.000751 -0.001307 0.000391 +In 4.38668 10.24564 10.25447 -0.001307 -0.000751 0.000391 +In 7.30674 7.30674 4.38068 -0.001755 -0.001755 -0.001484 +In 7.31503 4.37035 7.29438 0.000429 -0.001807 -0.001 +In 4.37035 7.31503 7.29438 -0.001807 0.000429 -0.001 +In 1.53884 1.53884 10.27539 0.001629 0.001629 -0.001297 +In 1.52413 10.27252 1.52479 0.003202 -0.001068 0.00064 +In 10.27252 1.52413 1.52479 -0.001068 0.003202 0.00064 +In 1.4513 7.30999 4.39273 -0.0006 -0.001212 -0.000796 +In 1.45684 4.39741 7.32479 0.001306 5.6e-5 -0.001037 +In 7.30999 1.4513 4.39273 -0.001212 -0.0006 -0.000796 +In 4.39741 1.45684 7.32479 5.6e-5 0.001306 -0.001037 +In 7.30912 4.36866 1.47478 0.00088 0.000301 -0.000846 +In 4.36866 7.30912 1.47478 0.000301 0.00088 -0.000846 +In 10.28009 4.31979 4.32576 -0.001154 0.003824 -0.001341 +In 4.31979 10.28009 4.32576 0.003824 -0.001154 -0.001341 +In 4.35423 4.35423 10.25895 -1.6e-5 -1.6e-5 0.000348 +In 1.47599 1.47599 4.40979 4.9e-5 4.9e-5 0.00272 +In 1.47484 4.40762 1.47148 -0.00129 0.004112 0.000586 +In 4.40762 1.47484 1.47148 0.004112 -0.00129 0.000586 +In 4.38368 4.38368 4.38995 0.002286 0.002286 0.002944 +P 7.81113 7.81113 7.57471 -0.002801 -0.002801 0.012018 +P 0.1215 0.1215 8.76365 0.00156 0.00156 -0.003875 +P 0.09619 8.792 0.09488 0.000601 6.2e-5 0.001293 +P 8.792 0.09619 0.09488 6.2e-5 0.000601 0.001293 +P 0.01557 8.80185 5.84986 0.002775 1.7e-5 -0.003178 +P 11.70229 5.86667 8.7948 0.002933 -0.002919 0.000138 +P 8.80185 0.01557 5.84986 1.7e-5 0.002775 -0.003178 +P 8.78235 5.82429 0.02529 -0.00107 0.000547 -0.000387 +P 5.86667 11.70229 8.7948 -0.002919 0.002933 0.000138 +P 5.82429 8.78235 0.02529 0.000547 -0.00107 -0.000387 +P 8.79036 5.73457 5.73675 -0.000888 0.002468 -0.001062 +P 5.73457 8.79036 5.73675 0.002468 -0.000888 -0.001062 +P 5.76695 5.76695 8.75566 -8.1e-5 -8.1e-5 0.000219 +P 2.93913 8.78243 8.78367 -9.6e-5 -0.001308 -0.001433 +P 8.78243 2.93913 8.78367 -0.001308 -9.6e-5 -0.001433 +P 8.78097 8.78097 2.93772 -0.002176 -0.002176 0.002287 +P 2.94583 0.01466 0.01316 -0.000946 -0.00061 0.000173 +P 0.01466 2.94583 0.01316 -0.00061 -0.000946 0.000173 +P 0.01517 0.01517 2.94907 -0.000297 -0.000297 -0.004254 +P 2.92581 0.00863 5.86013 0.001921 -0.001255 0.000904 +P 0.00863 2.92581 5.86013 -0.001255 0.001921 0.000904 +P 2.92095 5.85429 -0.00512 0.000434 -0.000308 0.001505 +P -0.00494 5.8593 2.91337 0.001938 3.4e-5 0.002106 +P 5.85429 2.92095 -0.00512 -0.000308 0.000434 0.001505 +P 5.8593 -0.00494 2.91337 3.4e-5 0.001938 0.002106 +P 2.90893 5.84292 5.84657 -0.004295 0.000664 -0.002717 +P 5.84292 2.90893 5.84657 0.000664 -0.004295 -0.002717 +P 5.84058 5.84058 2.91724 0.000554 0.000554 -0.002989 +P 2.93904 2.93904 8.75824 -0.002944 -0.002944 -0.000426 +P 2.91236 8.75488 2.93551 -0.004031 0.000682 0.00084 +P 8.75488 2.91236 2.93551 0.000682 -0.004031 0.00084 +P 2.92644 2.92644 2.92576 -0.000358 -0.000358 -0.003457 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21973124 stress="4.29404 3.38073 2.79272 3.38073 4.29404 2.79272 2.79272 2.79272 3.96484" pbc="T T T" +In 9.00696 9.00696 9.30855 -0.011698 -0.011698 -0.01292 +In 10.62352 10.62352 10.56775 0.006593 0.006593 0.005018 +In 10.29987 7.20566 7.16555 -0.004498 0.003205 0.003847 +In 7.20566 10.29987 7.16555 0.003205 -0.004498 0.003847 +In 7.15982 7.15982 10.31579 0.006168 0.006168 -0.007195 +In 1.48472 10.24366 7.32942 0.000581 -0.000158 0.000147 +In 1.47338 7.33715 10.24688 0.002563 -0.000224 0.001368 +In 10.24366 1.48472 7.32942 -0.000158 0.000581 0.000147 +In 10.23368 7.33424 1.46175 0.000339 -0.00191 0.00322 +In 7.33715 1.47338 10.24688 -0.000224 0.002563 0.001368 +In 7.33424 10.23368 1.46175 -0.00191 0.000339 0.00322 +In 10.24657 10.24657 4.38646 -0.001647 -0.001647 -0.001641 +In 10.24566 4.38658 10.25434 -0.001426 -0.000865 -0.000165 +In 4.38658 10.24566 10.25434 -0.000865 -0.001426 -0.000165 +In 7.3065 7.3065 4.38064 -0.000554 -0.000554 -0.001645 +In 7.31466 4.37031 7.29431 0.001076 -0.001602 -0.00051 +In 4.37031 7.31466 7.29431 -0.001602 0.001076 -0.00051 +In 1.5391 1.5391 10.2755 0.000768 0.000768 -0.001947 +In 1.5245 10.27261 1.52516 0.002897 -0.001281 8.5e-5 +In 10.27261 1.5245 1.52516 -0.001281 0.002897 8.5e-5 +In 1.45151 7.30986 4.39265 -0.00139 -0.000145 -0.001293 +In 1.45678 4.39743 7.3246 0.000789 -0.000827 -0.000234 +In 7.30986 1.45151 4.39265 -0.000145 -0.00139 -0.001293 +In 4.39743 1.45678 7.3246 -0.000827 0.000789 -0.000234 +In 7.309 4.36896 1.47444 0.002341 -0.000889 -0.000773 +In 4.36896 7.309 1.47444 -0.000889 0.002341 -0.000773 +In 10.27988 4.31989 4.3258 0.000127 0.003771 0.000376 +In 4.31989 10.27988 4.3258 0.003771 0.000127 0.000376 +In 4.35398 4.35398 10.25926 0.000536 0.000536 -0.000773 +In 1.47588 1.47588 4.40989 0.001289 0.001289 0.002208 +In 1.47463 4.4078 1.47156 -1.8e-5 0.00299 0.001325 +In 4.4078 1.47463 1.47156 0.00299 -1.8e-5 0.001325 +In 4.38373 4.38373 4.38977 0.000623 0.000623 0.001526 +P 7.81119 7.81119 7.576 0.001604 0.001604 0.016948 +P 0.12171 0.12171 8.7636 0.000226 0.000226 -0.000917 +P 0.09653 8.79206 0.09525 0.000947 -0.000576 0.001036 +P 8.79206 0.09653 0.09525 -0.000576 0.000947 0.001036 +P 0.01559 8.80161 5.84966 0.001798 0.001294 -0.003334 +P 11.70228 5.86678 8.79454 0.00227 -0.003759 0.001177 +P 8.80161 0.01559 5.84966 0.001294 0.001798 -0.003334 +P 8.78231 5.82465 0.02497 0.000205 -0.001428 -0.000486 +P 5.86678 11.70228 8.79454 -0.003759 0.00227 0.001177 +P 5.82465 8.78231 0.02497 -0.001428 0.000205 -0.000486 +P 8.78993 5.73459 5.73675 0.00048 0.001237 -0.001438 +P 5.73459 8.78993 5.73675 0.001237 0.00048 -0.001438 +P 5.76678 5.76678 8.75587 -0.001625 -0.001625 7.0e-6 +P 2.93906 8.78221 8.78336 0.000837 -9.0e-5 0.000284 +P 8.78221 2.93906 8.78336 -9.0e-5 0.000837 0.000284 +P 8.78066 8.78066 2.93759 -0.000456 -0.000456 0.003388 +P 2.94596 0.01478 0.01329 -0.001476 -0.002094 -0.001173 +P 0.01478 2.94596 0.01329 -0.002094 -0.001476 -0.001173 +P 0.01527 0.01527 2.94917 -0.001599 -0.001599 -0.005041 +P 2.92555 0.00857 5.86017 0.00422 -0.002809 0.000195 +P 0.00857 2.92555 5.86017 -0.002809 0.00422 0.000195 +P 2.9207 5.85425 -0.00501 0.001613 0.000306 0.000599 +P -0.00496 5.85936 2.91344 0.00104 -0.000168 0.002743 +P 5.85425 2.9207 -0.00501 0.000306 0.001613 0.000599 +P 5.85936 -0.00496 2.91344 -0.000168 0.00104 0.002743 +P 2.90885 5.8428 5.84643 -0.003062 -0.0 -0.002776 +P 5.8428 2.90885 5.84643 -0.0 -0.003062 -0.002776 +P 5.84065 5.84065 2.91706 -0.000827 -0.000827 -0.002735 +P 2.93907 2.93907 8.75801 -0.002639 -0.002639 -0.000134 +P 2.91273 8.75469 2.93555 -0.004467 0.000241 -0.000435 +P 8.75469 2.91273 2.93555 0.000241 -0.004467 -0.000435 +P 2.92621 2.92621 2.92553 0.001237 0.001237 -0.001713 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.18710503 stress="4.13457 2.99693 2.16408 2.99693 4.13457 2.16409 2.16408 2.16409 3.90328" pbc="T T T" +In 8.93787 8.93787 9.33234 -0.00185 -0.00185 -0.119344 +In 10.57929 10.57929 10.50508 0.074877 0.074877 0.071791 +In 10.31319 7.20703 7.13627 -0.003519 0.025874 0.059885 +In 7.20703 10.31319 7.13627 0.025874 -0.003519 0.059885 +In 7.13994 7.13994 10.36031 -0.004004 -0.004004 0.011286 +In 1.4914 10.25052 7.32891 -0.022536 -0.010707 0.003572 +In 1.46626 7.34093 10.25489 -0.007687 -0.006561 -0.00381 +In 10.25052 1.4914 7.32891 -0.010707 -0.022536 0.003572 +In 10.23691 7.33236 1.46226 0.001035 0.013631 0.001293 +In 7.34093 1.46626 10.25489 -0.006561 -0.007687 -0.00381 +In 7.33236 10.23691 1.46226 0.013631 0.001035 0.001293 +In 10.2424 10.2424 4.38973 0.00746 0.00746 -0.004616 +In 10.23767 4.38566 10.25762 0.01 0.003288 -0.014376 +In 4.38566 10.23767 10.25762 0.003288 0.01 -0.014376 +In 7.31256 7.31256 4.39682 0.003084 0.003084 -0.018675 +In 7.32592 4.38123 7.29648 -0.006683 -0.017749 0.00178 +In 4.38123 7.32592 7.29648 -0.017749 -0.006683 0.00178 +In 1.54813 1.54813 10.27421 -0.039343 -0.039343 0.012808 +In 1.53074 10.26716 1.53532 -0.067281 0.033985 -0.070194 +In 10.26716 1.53074 1.53532 0.033985 -0.067281 -0.070194 +In 1.47076 7.30451 4.38884 -0.045453 0.003805 0.033948 +In 1.45808 4.40361 7.32833 0.003049 0.004221 0.020224 +In 7.30451 1.47076 4.38884 0.003805 -0.045453 0.033948 +In 4.40361 1.45808 7.32833 0.004221 0.003049 0.020224 +In 7.29678 4.36114 1.49352 0.009186 0.00318 -0.024391 +In 4.36114 7.29678 1.49352 0.00318 0.009186 -0.024391 +In 10.3065 4.30738 4.32023 -0.060387 -0.009261 -0.012583 +In 4.30738 10.3065 4.32023 -0.009261 -0.060387 -0.012583 +In 4.36655 4.36655 10.26896 -0.032867 -0.032867 -0.062809 +In 1.47234 1.47234 4.40464 0.01209 0.01209 -0.011052 +In 1.46903 4.4056 1.47203 0.019565 -0.016027 -0.008598 +In 4.4056 1.46903 1.47203 -0.016027 0.019565 -0.008598 +In 4.38539 4.38539 4.39641 -0.023596 -0.023596 -0.008523 +P 7.83886 7.83886 7.47183 0.010716 0.010716 0.069636 +P 0.12655 0.12655 8.76484 -0.023186 -0.023186 -0.006702 +P 0.09186 8.80603 0.09649 -0.033728 -0.033786 -0.033352 +P 8.80603 0.09186 0.09649 -0.033786 -0.033728 -0.033352 +P 0.03861 8.80513 5.83399 -0.035201 1.1e-5 0.030754 +P 11.69459 5.86948 8.79528 0.005637 0.008927 -0.002417 +P 8.80513 0.03861 5.83399 1.1e-5 -0.035201 0.030754 +P 8.77729 5.80351 0.05096 0.016952 0.037575 -0.023373 +P 5.86948 11.69459 8.79528 0.008927 0.005637 -0.002417 +P 5.80351 8.77729 0.05096 0.037575 0.016952 -0.023373 +P 8.80537 5.71088 5.71732 -0.023062 0.05468 0.046611 +P 5.71088 8.80537 5.71732 0.05468 -0.023062 0.046611 +P 5.77822 5.77822 8.75872 -0.001851 -0.001851 -0.031851 +P 2.93583 8.77956 8.78435 0.001675 0.004795 0.01049 +P 8.77956 2.93583 8.78435 0.004795 0.001675 0.01049 +P 8.77856 8.77856 2.93767 0.002942 0.002942 0.004045 +P 2.94303 0.01014 0.01298 0.012127 0.016922 0.00853 +P 0.01014 2.94303 0.01298 0.016922 0.012127 0.00853 +P 0.0106 0.0106 2.94897 0.017341 0.017341 0.002154 +P 2.92503 0.02064 5.86115 -0.004332 0.008189 0.029902 +P 0.02064 2.92503 5.86115 0.008189 -0.004332 0.029902 +P 2.91839 5.85504 0.00087 -0.009922 0.000482 -0.017356 +P 0.0008 5.86087 2.91837 0.025504 0.02327 -0.040726 +P 5.85504 2.91839 0.00087 0.000482 -0.009922 -0.017356 +P 5.86087 0.0008 2.91837 0.02327 0.025504 -0.040726 +P 2.91646 5.84481 5.85434 0.004908 0.004593 0.008456 +P 5.84481 2.91646 5.85434 0.004593 0.004908 0.008456 +P 5.84295 5.84295 2.93 -0.004284 -0.004284 0.021041 +P 2.94838 2.94838 8.75644 0.013711 0.013711 0.057875 +P 2.91789 8.75364 2.9402 -0.004324 0.04748 0.005163 +P 8.75364 2.91789 2.9402 0.04748 -0.004324 0.005163 +P 2.92706 2.92706 2.92716 0.002418 0.002418 -0.005928 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.18825854 stress="4.12711 2.95125 2.18091 2.95125 4.12711 2.18091 2.18091 2.18091 3.81112" pbc="T T T" +In 8.94187 8.94187 9.3332 -0.086194 -0.086194 -0.184166 +In 10.57958 10.57958 10.5067 0.104054 0.104054 0.070391 +In 10.31388 7.20707 7.13667 -0.019592 0.032466 0.07129 +In 7.20707 10.31388 7.13667 0.032466 -0.019592 0.07129 +In 7.13791 7.13791 10.36211 0.028941 0.028941 -0.018857 +In 1.49077 10.2505 7.32886 -0.017903 -0.013704 0.005296 +In 1.46593 7.34076 10.25519 -0.003757 -0.00587 -0.010578 +In 10.2505 1.49077 7.32886 -0.013704 -0.017903 0.005296 +In 10.23716 7.33247 1.4621 -0.00329 0.015171 0.004617 +In 7.34076 1.46593 10.25519 -0.00587 -0.003757 -0.010578 +In 7.33247 10.23716 1.4621 0.015171 -0.00329 0.004617 +In 10.24272 10.24272 4.39001 0.00448 0.00448 -0.009542 +In 10.2384 4.38607 10.25794 0.002002 -0.001254 -0.02215 +In 4.38607 10.2384 10.25794 -0.001254 0.002002 -0.02215 +In 7.31274 7.31274 4.39711 0.000965 0.000965 -0.027981 +In 7.32598 4.38159 7.2967 -0.008654 -0.027084 -0.000605 +In 4.38159 7.32598 7.2967 -0.027084 -0.008654 -0.000605 +In 1.54708 1.54708 10.27494 -0.031591 -0.031591 0.002504 +In 1.52893 10.26815 1.53342 -0.054011 0.024295 -0.056716 +In 10.26815 1.52893 1.53342 0.024295 -0.054011 -0.056716 +In 1.469 7.30372 4.39033 -0.027292 0.019035 0.01896 +In 1.45767 4.40421 7.32815 0.011988 -0.003773 0.029338 +In 7.30372 1.469 4.39033 0.019035 -0.027292 0.01896 +In 4.40421 1.45767 7.32815 -0.003773 0.011988 0.029338 +In 7.29581 4.36234 1.49199 0.02726 -0.014164 -0.006133 +In 4.36234 7.29581 1.49199 -0.014164 0.02726 -0.006133 +In 10.30569 4.30851 4.32023 -0.051492 -0.017619 -0.005 +In 4.30851 10.30569 4.32023 -0.017619 -0.051492 -0.005 +In 4.36674 4.36674 10.26883 -0.035631 -0.035631 -0.069536 +In 1.47281 1.47281 4.40505 0.008876 0.008876 -0.018006 +In 1.46975 4.40582 1.47223 0.014473 -0.021719 -0.013096 +In 4.40582 1.46975 1.47223 -0.021719 0.014473 -0.013096 +In 4.38505 4.38505 4.39695 -0.023263 -0.023263 -0.017275 +P 7.83695 7.83695 7.46948 0.052342 0.052342 0.13756 +P 0.12642 0.12642 8.76402 -0.028265 -0.028265 0.007824 +P 0.09117 8.80553 0.09575 -0.031167 -0.03454 -0.029459 +P 8.80553 0.09117 0.09575 -0.03454 -0.031167 -0.029459 +P 0.03795 8.80488 5.83474 -0.033062 0.005166 0.026044 +P 11.69464 5.86974 8.79508 0.007094 0.006535 0.000818 +P 8.80488 0.03795 5.83474 0.005166 -0.033062 0.026044 +P 8.77744 5.80444 0.05044 0.019714 0.03183 -0.020689 +P 5.86974 11.69464 8.79508 0.006535 0.007094 0.000818 +P 5.80444 8.77744 0.05044 0.03183 0.019714 -0.020689 +P 8.80437 5.71265 5.71889 -0.010538 0.039592 0.032931 +P 5.71265 8.80437 5.71889 0.039592 -0.010538 0.032931 +P 5.77877 5.77877 8.75781 -0.011932 -0.011932 -0.022943 +P 2.93556 8.77927 8.78412 0.004727 0.009729 0.015979 +P 8.77927 2.93556 8.78412 0.009729 0.004727 0.015979 +P 8.77836 8.77836 2.93761 0.00712 0.00712 0.005239 +P 2.94295 0.01008 0.01279 0.015857 0.02084 0.011969 +P 0.01008 2.94295 0.01279 0.02084 0.015857 0.011969 +P 0.0108 0.0108 2.94855 0.017443 0.017443 0.009198 +P 2.92386 0.02201 5.86265 0.013457 -0.012615 0.011656 +P 0.02201 2.92386 5.86265 -0.012615 0.013457 0.011656 +P 2.91792 5.85503 0.0008 -0.004347 -0.000553 -0.021266 +P 0.00195 5.86168 2.91716 0.012142 0.013632 -0.030759 +P 5.85503 2.91792 0.0008 -0.000553 -0.004347 -0.021266 +P 5.86168 0.00195 2.91716 0.013632 0.012142 -0.030759 +P 2.91618 5.84451 5.85406 0.009079 0.008899 0.01362 +P 5.84451 2.91618 5.85406 0.008899 0.009079 0.01362 +P 5.84287 5.84287 2.92988 -0.004588 -0.004588 0.026656 +P 2.94789 2.94789 8.75705 0.014983 0.014983 0.05572 +P 2.91665 8.75487 2.93989 -0.000481 0.030336 -0.000285 +P 8.75487 2.91665 2.93989 0.030336 -0.000481 -0.000285 +P 2.92684 2.92684 2.92649 0.005421 0.005421 0.001648 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.19550482 stress="4.13902 2.98123 2.36038 2.98123 4.13902 2.36038 2.36038 2.36038 3.95681" pbc="T T T" +In 8.94173 8.94173 9.32442 0.026773 0.026773 -0.047032 +In 10.5854 10.5854 10.5122 0.013076 0.013076 0.018252 +In 10.3136 7.20884 7.14088 -0.009816 0.019496 0.056132 +In 7.20884 10.3136 7.14088 0.019496 -0.009816 0.056132 +In 7.13719 7.13719 10.3631 0.028176 0.028176 -0.03701 +In 1.48914 10.24975 7.32907 -0.004116 -0.013399 0.004955 +In 1.46537 7.34025 10.25496 0.004551 -0.004435 -0.015214 +In 10.24975 1.48914 7.32907 -0.013399 -0.004116 0.004955 +In 10.23727 7.33339 1.46216 -0.009151 0.011132 0.008929 +In 7.34025 1.46537 10.25496 -0.004435 0.004551 -0.015214 +In 7.33339 10.23727 1.46216 0.011132 -0.009151 0.008929 +In 10.24331 10.24331 4.38981 0.003709 0.003709 -0.01227 +In 10.23931 4.38647 10.25713 -0.000264 -0.001737 -0.016333 +In 4.38647 10.23931 10.25713 -0.001737 -0.000264 -0.016333 +In 7.31298 7.31298 4.39595 -0.00487 -0.00487 -0.024904 +In 7.32559 4.38054 7.29692 -0.00475 -0.023048 -0.001993 +In 4.38054 7.32559 7.29692 -0.023048 -0.00475 -0.001993 +In 1.54425 1.54425 10.27588 -0.014098 -0.014098 -0.009097 +In 1.52409 10.27054 1.52832 -0.023113 -0.004558 -0.028317 +In 10.27054 1.52409 1.52832 -0.004558 -0.023113 -0.028317 +In 1.46562 7.30385 4.39296 0.000647 0.029666 -0.003147 +In 1.45785 4.40468 7.32951 0.021339 -0.011621 0.027208 +In 7.30385 1.46562 4.39296 0.029666 0.000647 -0.003147 +In 4.40468 1.45785 7.32951 -0.011621 0.021339 0.027208 +In 7.29618 4.36292 1.48998 0.035912 -0.02106 0.010928 +In 4.36292 7.29618 1.48998 -0.02106 0.035912 0.010928 +In 10.30207 4.30882 4.31996 -0.018957 0.00544 0.01153 +In 4.30882 10.30207 4.31996 0.00544 -0.018957 0.01153 +In 4.36506 4.36506 10.26501 -0.009226 -0.009226 -0.035248 +In 1.47381 1.47381 4.40456 0.007027 0.007027 -0.002707 +In 1.47131 4.40492 1.47177 0.011367 -0.009482 -0.011998 +In 4.40492 1.47131 1.47177 -0.009482 0.011367 -0.011998 +In 4.38345 4.38345 4.39663 -0.011417 -0.011417 -0.010346 +P 7.8376 7.8376 7.47417 -0.008066 -0.008066 0.072502 +P 0.12478 0.12478 8.76354 -0.015187 -0.015187 0.004233 +P 0.08876 8.80317 0.09337 -0.016842 -0.019417 -0.019039 +P 8.80317 0.08876 0.09337 -0.019417 -0.016842 -0.019039 +P 0.03547 8.80489 5.83693 -0.029183 0.010367 0.018915 +P 11.69507 5.87036 8.79489 0.007004 0.001264 0.005988 +P 8.80489 0.03547 5.83693 0.010367 -0.029183 0.018915 +P 8.77864 5.80716 0.04878 0.017778 0.014801 -0.014247 +P 5.87036 11.69507 8.79489 0.001264 0.007004 0.005988 +P 5.80716 8.77864 0.04878 0.014801 0.017778 -0.014247 +P 8.80271 5.7167 5.72236 0.007856 0.021367 0.017054 +P 5.7167 8.80271 5.72236 0.021367 0.007856 0.017054 +P 5.77875 5.77875 8.75558 -0.012132 -0.012132 -0.002518 +P 2.9355 8.77947 8.7847 0.000442 0.010479 0.013871 +P 8.77947 2.9355 8.7847 0.010479 0.000442 0.013871 +P 8.77852 8.77852 2.93781 0.011911 0.011911 0.003694 +P 2.94371 0.01111 0.01321 0.01101 0.012296 0.000992 +P 0.01111 2.94371 0.01321 0.012296 0.01101 0.000992 +P 0.01194 0.01194 2.94857 0.008418 0.008418 0.011377 +P 2.92329 0.02286 5.86493 0.02577 -0.028948 -0.010625 +P 0.02286 2.92329 5.86493 -0.028948 0.02577 -0.010625 +P 2.91718 5.85498 -0.0004 0.011683 -0.00564 -0.022883 +P 0.00386 5.86329 2.9142 -0.010438 -0.011469 -0.002211 +P 5.85498 2.91718 -0.0004 -0.00564 0.011683 -0.022883 +P 5.86329 0.00386 2.9142 -0.011469 -0.010438 -0.002211 +P 2.91634 5.84465 5.85448 -0.000353 0.005105 0.008369 +P 5.84465 2.91634 5.85448 0.005105 -0.000353 0.008369 +P 5.84254 5.84254 2.93115 -0.006321 -0.006321 0.008142 +P 2.94814 2.94814 8.76066 -0.014969 -0.014969 0.021929 +P 2.91525 8.75783 2.93953 -0.024724 0.003199 -0.02054 +P 8.75783 2.91525 2.93953 0.003199 -0.024724 -0.02054 +P 2.92687 2.92687 2.92585 0.003748 0.003748 0.004359 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.19674674 stress="4.1545 3.00058 2.46351 3.00058 4.1545 2.46351 2.46351 2.46351 4.04509" pbc="T T T" +In 8.94165 8.94165 9.31943 0.090048 0.090048 0.031398 +In 10.5887 10.5887 10.51533 -0.036437 -0.036437 -0.010285 +In 10.31344 7.20984 7.14327 -0.004337 0.012059 0.047476 +In 7.20984 10.31344 7.14327 0.012059 -0.004337 0.047476 +In 7.13678 7.13678 10.36366 0.027842 0.027842 -0.047472 +In 1.48821 10.24932 7.3292 0.003817 -0.013215 0.004795 +In 1.46505 7.33997 10.25484 0.009299 -0.00363 -0.017892 +In 10.24932 1.48821 7.3292 -0.013215 0.003817 0.004795 +In 10.23733 7.33392 1.4622 -0.012504 0.008895 0.01146 +In 7.33997 1.46505 10.25484 -0.00363 0.009299 -0.017892 +In 7.33392 10.23733 1.4622 0.008895 -0.012504 0.01146 +In 10.24365 10.24365 4.3897 0.003201 0.003201 -0.01384 +In 10.23982 4.38669 10.25666 -0.001649 -0.002086 -0.013136 +In 4.38669 10.23982 10.25666 -0.002086 -0.001649 -0.013136 +In 7.31311 7.31311 4.39529 -0.008162 -0.008162 -0.023177 +In 7.32538 4.37995 7.29705 -0.00252 -0.020822 -0.002828 +In 4.37995 7.32538 7.29705 -0.020822 -0.00252 -0.002828 +In 1.54264 1.54264 10.27641 -0.004041 -0.004041 -0.01573 +In 1.52134 10.2719 1.52543 -0.005568 -0.020815 -0.012197 +In 10.2719 1.52134 1.52543 -0.020815 -0.005568 -0.012197 +In 1.46369 7.30393 4.39446 0.016524 0.035618 -0.015724 +In 1.45795 4.40494 7.33028 0.0267 -0.016142 0.026108 +In 7.30393 1.46369 4.39446 0.035618 0.016524 -0.015724 +In 4.40494 1.45795 7.33028 -0.016142 0.0267 0.026108 +In 7.29639 4.36324 1.48884 0.040958 -0.025085 0.020674 +In 4.36324 7.29639 1.48884 -0.025085 0.040958 0.020674 +In 10.30002 4.309 4.31981 -0.000613 0.018329 0.021004 +In 4.309 10.30002 4.31981 0.018329 -0.000613 0.021004 +In 4.3641 4.3641 10.26284 0.006059 0.006059 -0.015509 +In 1.47437 1.47437 4.40427 0.005949 0.005949 0.005933 +In 1.4722 4.4044 1.4715 0.009509 -0.002589 -0.011435 +In 4.4044 1.4722 1.4715 -0.002589 0.009509 -0.011435 +In 4.38254 4.38254 4.39645 -0.004661 -0.004661 -0.00647 +P 7.83797 7.83797 7.47683 -0.043503 -0.043503 0.034245 +P 0.12385 0.12385 8.76327 -0.00783 -0.00783 0.00218 +P 0.08739 8.80182 0.09202 -0.008846 -0.010786 -0.013276 +P 8.80182 0.08739 0.09202 -0.010786 -0.008846 -0.013276 +P 0.03406 8.80489 5.83818 -0.026991 0.013343 0.014837 +P 11.69531 5.87072 8.79479 0.006977 -0.001752 0.00893 +P 8.80489 0.03406 5.83818 0.013343 -0.026991 0.014837 +P 8.77933 5.80871 0.04783 0.016735 0.00512 -0.010591 +P 5.87072 11.69531 8.79479 -0.001752 0.006977 0.00893 +P 5.80871 8.77933 0.04783 0.00512 0.016735 -0.010591 +P 8.80176 5.719 5.72433 0.018196 0.011034 0.008122 +P 5.719 8.80176 5.72433 0.011034 0.018196 0.008122 +P 5.77873 5.77873 8.75432 -0.012253 -0.012253 0.009087 +P 2.93546 8.77958 8.78504 -0.001981 0.010915 0.012701 +P 8.77958 2.93546 8.78504 0.010915 -0.001981 0.012701 +P 8.77861 8.77861 2.93793 0.014646 0.014646 0.00282 +P 2.94414 0.0117 0.01345 0.00825 0.007429 -0.005204 +P 0.0117 2.94414 0.01345 0.007429 0.00825 -0.005204 +P 0.01259 0.01259 2.94858 0.003306 0.003306 0.01263 +P 2.92296 0.02334 5.86623 0.03262 -0.038132 -0.023147 +P 0.02334 2.92296 5.86623 -0.038132 0.03262 -0.023147 +P 2.91675 5.85495 -0.00108 0.020771 -0.008524 -0.023795 +P 0.00495 5.86421 2.91252 -0.023071 -0.025478 0.013832 +P 5.85495 2.91675 -0.00108 -0.008524 0.020771 -0.023795 +P 5.86421 0.00495 2.91252 -0.025478 -0.023071 0.013832 +P 2.91643 5.84473 5.85472 -0.005707 0.00296 0.005388 +P 5.84473 2.91643 5.85472 0.00296 -0.005707 0.005388 +P 5.84235 5.84235 2.93188 -0.007294 -0.007294 -0.002314 +P 2.94828 2.94828 8.76271 -0.032272 -0.032272 0.002449 +P 2.91446 8.75951 2.93932 -0.038397 -0.012219 -0.032038 +P 8.75951 2.91446 2.93932 -0.012219 -0.038397 -0.032038 +P 2.9269 2.9269 2.92548 0.002803 0.002803 0.005924 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20079931 stress="4.16812 3.02967 2.49205 3.02967 4.16812 2.49205 2.49205 2.49205 4.00513" pbc="T T T" +In 8.94689 8.94689 9.31725 0.050449 0.050449 0.012887 +In 10.58922 10.58922 10.51725 -0.016459 -0.016459 -0.003934 +In 10.31305 7.21136 7.14799 -0.006119 0.007001 0.032962 +In 7.21136 10.31305 7.14799 0.007001 -0.006119 0.032962 +In 7.13809 7.13809 10.36132 0.032742 0.032742 -0.052232 +In 1.48769 10.2482 7.32958 0.007717 -0.002458 -0.001193 +In 1.46534 7.33952 10.25368 0.011654 -0.005352 -0.008571 +In 10.2482 1.48769 7.32958 -0.002458 0.007717 -0.001193 +In 10.23664 7.33486 1.4629 -0.005579 -0.002416 0.010457 +In 7.33952 1.46534 10.25368 -0.005352 0.011654 -0.008571 +In 7.33486 10.23664 1.4629 -0.002416 -0.005579 0.010457 +In 10.24411 10.24411 4.3888 0.0063 0.0063 -0.006828 +In 10.24014 4.38674 10.25551 0.003894 0.000834 -8.8e-5 +In 4.38674 10.24014 10.25551 0.000834 0.003894 -8.8e-5 +In 7.31274 7.31274 4.3934 -0.007796 -0.007796 -0.012691 +In 7.32505 4.37825 7.29698 0.002563 -0.009414 -0.002304 +In 4.37825 7.32505 7.29698 -0.009414 0.002563 -0.002304 +In 1.54111 1.54111 10.27592 -0.007758 -0.007758 -0.003895 +In 1.51879 10.27176 1.52237 -0.000649 -0.011823 -0.00769 +In 10.27176 1.51879 1.52237 -0.011823 -0.000649 -0.00769 +In 1.46311 7.30608 4.39475 0.004053 0.019761 -0.012098 +In 1.4596 4.40421 7.33244 0.010862 -0.013695 0.007258 +In 7.30608 1.46311 4.39475 0.019761 0.004053 -0.012098 +In 4.40421 1.4596 7.33244 -0.013695 0.010862 0.007258 +In 7.29897 4.36203 1.48913 0.02426 -0.010858 0.007392 +In 4.36203 7.29897 1.48913 -0.010858 0.02426 0.007392 +In 10.29833 4.31022 4.32093 -0.007904 0.014616 0.003866 +In 4.31022 10.29833 4.32093 0.014616 -0.007904 0.003866 +In 4.36369 4.36369 10.26017 0.006978 0.006978 -0.001934 +In 1.47518 1.47518 4.40439 0.003059 0.003059 0.022205 +In 1.47347 4.40384 1.47061 0.005583 0.010705 -0.007021 +In 4.40384 1.47347 1.47061 0.010705 0.005583 -0.007021 +In 4.38153 4.38153 4.39593 0.004409 0.004409 0.00612 +P 7.83571 7.83571 7.48099 -0.038231 -0.038231 0.050014 +P 0.12263 0.12263 8.76317 -0.003825 -0.003825 0.00117 +P 0.08576 8.8001 0.09015 -8.9e-5 -0.007657 -0.006293 +P 8.8001 0.08576 0.09015 -0.007657 -8.9e-5 -0.006293 +P 0.03133 8.80567 5.84006 -0.015229 0.005148 0.006534 +P 11.69592 5.8709 8.79523 0.009642 -0.008999 0.0064 +P 8.80567 0.03133 5.84006 0.005148 -0.015229 0.006534 +P 8.78086 5.81025 0.04644 0.003477 -0.002003 -0.006226 +P 5.8709 11.69592 8.79523 -0.008999 0.009642 0.0064 +P 5.81025 8.78086 0.04644 -0.002003 0.003477 -0.006226 +P 8.80207 5.7215 5.7264 0.010142 0.008906 0.008364 +P 5.7215 8.80207 5.7264 0.008906 0.010142 0.008364 +P 5.778 5.778 8.75384 -0.004251 -0.004251 0.004441 +P 2.93532 8.78032 8.78605 -0.001507 0.004651 0.003305 +P 8.78032 2.93532 8.78605 0.004651 -0.001507 0.003305 +P 8.77954 8.77954 2.93819 0.008137 0.008137 0.004723 +P 2.94498 0.01261 0.01334 -0.002028 -0.002305 -0.010019 +P 0.01261 2.94498 0.01334 -0.002305 -0.002028 -0.010019 +P 0.01331 0.01331 2.94933 0.000256 0.000256 -0.000458 +P 2.92462 0.02149 5.86591 0.019447 -0.020683 -0.011224 +P 0.02149 2.92462 5.86591 -0.020683 0.019447 -0.011224 +P 2.91763 5.85442 -0.00303 0.021267 -0.00097 -0.011279 +P 0.00446 5.86345 2.91197 -0.015622 -0.018604 0.017979 +P 5.85442 2.91763 -0.00303 -0.00097 0.021267 -0.011279 +P 5.86345 0.00446 2.91197 -0.018604 -0.015622 0.017979 +P 2.91617 5.84496 5.85523 -0.01282 -0.000573 -0.004288 +P 5.84496 2.91617 5.85523 -0.000573 -0.01282 -0.004288 +P 5.84177 5.84177 2.93232 -0.006573 -0.006573 -0.020214 +P 2.9465 2.9465 8.76451 -0.026496 -0.026496 -0.00589 +P 2.91156 8.76015 2.93727 -0.023095 0.001246 -0.01376 +P 8.76015 2.91156 2.93727 0.001246 -0.023095 -0.01376 +P 2.92708 2.92708 2.92553 8.2e-5 8.2e-5 0.001593 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20347245 stress="4.19612 3.07535 2.53626 3.07535 4.19612 2.53626 2.53626 2.53626 3.94968" pbc="T T T" +In 8.95495 8.95495 9.31389 -0.010683 -0.010683 -0.016422 +In 10.59003 10.59003 10.52021 0.014637 0.014637 0.006594 +In 10.31246 7.2137 7.15526 -0.009119 -0.000859 0.01059 +In 7.2137 10.31246 7.15526 -0.000859 -0.009119 0.01059 +In 7.14011 7.14011 10.35772 0.039774 0.039774 -0.059089 +In 1.48688 10.24647 7.33017 0.013758 0.01396 -0.010393 +In 1.46578 7.33884 10.2519 0.015394 -0.007982 0.005729 +In 10.24647 1.48688 7.33017 0.01396 0.013758 -0.010393 +In 10.23559 7.33632 1.46398 0.005071 -0.019761 0.008923 +In 7.33884 1.46578 10.2519 -0.007982 0.015394 0.005729 +In 7.33632 10.23559 1.46398 -0.019761 0.005071 0.008923 +In 10.24482 10.24482 4.3874 0.011159 0.011159 0.003946 +In 10.24063 4.38683 10.25375 0.012478 0.005392 0.01997 +In 4.38683 10.24063 10.25375 0.005392 0.012478 0.01997 +In 7.31217 7.31217 4.39048 -0.007113 -0.007113 0.003628 +In 7.32455 4.37563 7.29688 0.010556 0.008261 -0.001395 +In 4.37563 7.32455 7.29688 0.008261 0.010556 -0.001395 +In 1.53874 1.53874 10.27516 -0.013591 -0.013591 0.014375 +In 1.51486 10.27156 1.51767 0.007027 0.00202 -0.000665 +In 10.27156 1.51486 1.51767 0.00202 0.007027 -0.000665 +In 1.46222 7.3094 4.39518 -0.015019 -0.004615 -0.006492 +In 1.46215 4.40307 7.33576 -0.013472 -0.00967 -0.021564 +In 7.3094 1.46222 4.39518 -0.004615 -0.015019 -0.006492 +In 4.40307 1.46215 7.33576 -0.00967 -0.013472 -0.021564 +In 7.30295 4.36016 1.48959 -0.001332 0.010885 -0.013087 +In 4.36016 7.30295 1.48959 0.010885 -0.001332 -0.013087 +In 10.29572 4.3121 4.32265 -0.018955 0.009124 -0.022333 +In 4.3121 10.29572 4.32265 0.009124 -0.018955 -0.022333 +In 4.36305 4.36305 10.25607 0.00826 0.00826 0.018831 +In 1.47642 1.47642 4.40458 -0.001361 -0.001361 0.04704 +In 1.47544 4.40297 1.46925 -0.000338 0.03117 -0.000286 +In 4.40297 1.47544 1.46925 0.03117 -0.000338 -0.000286 +In 4.37997 4.37997 4.39511 0.018423 0.018423 0.025529 +P 7.83223 7.83223 7.4874 -0.029584 -0.029584 0.07433 +P 0.12077 0.12077 8.76303 0.002342 0.002342 -0.000397 +P 0.08326 8.79745 0.08727 0.013317 -0.003003 0.004361 +P 8.79745 0.08326 0.08727 -0.003003 0.013317 0.004361 +P 0.02714 8.80688 5.84295 0.002845 -0.007359 -0.006243 +P 11.69685 5.87119 8.79592 0.013769 -0.020244 0.002431 +P 8.80688 0.02714 5.84295 -0.007359 0.002845 -0.006243 +P 8.78323 5.81264 0.04431 -0.016817 -0.012913 0.000405 +P 5.87119 11.69685 8.79592 -0.020244 0.013769 0.002431 +P 5.81264 8.78323 0.04431 -0.012913 -0.016817 0.000405 +P 8.80255 5.72536 5.72959 -0.002281 0.005521 0.008666 +P 5.72536 8.80255 5.72959 0.005521 -0.002281 0.008666 +P 5.77687 5.77687 8.7531 0.00802 0.00802 -0.002763 +P 2.9351 8.78145 8.78762 -0.00084 -0.005004 -0.011177 +P 8.78145 2.9351 8.78762 -0.005004 -0.00084 -0.011177 +P 8.78098 8.78098 2.93859 -0.001907 -0.001907 0.007655 +P 2.94626 0.01401 0.01317 -0.017959 -0.017346 -0.017501 +P 0.01401 2.94626 0.01317 -0.017346 -0.017959 -0.017501 +P 0.01442 0.01442 2.95049 -0.004476 -0.004476 -0.020746 +P 2.92717 0.01863 5.86542 -0.000872 0.00616 0.007175 +P 0.01863 2.92717 5.86542 0.00616 -0.000872 0.007175 +P 2.91899 5.85362 -0.00604 0.021941 0.010645 0.007937 +P 0.00372 5.86228 2.91114 -0.004353 -0.008061 0.024279 +P 5.85362 2.91899 -0.00604 0.010645 0.021941 0.007937 +P 5.86228 0.00372 2.91114 -0.008061 -0.004353 0.024279 +P 2.91577 5.84533 5.85601 -0.023778 -0.006117 -0.019152 +P 5.84533 2.91577 5.85601 -0.006117 -0.023778 -0.019152 +P 5.84088 5.84088 2.93301 -0.005451 -0.005451 -0.047486 +P 2.94375 2.94375 8.76728 -0.017545 -0.017545 -0.018664 +P 2.90709 8.76114 2.93412 0.000285 0.021747 0.01422 +P 8.76114 2.90709 2.93412 0.021747 0.000285 0.01422 +P 2.92736 2.92736 2.92561 -0.004157 -0.004157 -0.005157 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz new file mode 100644 index 0000000000..03492a0ba6 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz @@ -0,0 +1,22579 @@ +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.10641562 stress="-0.86305 4.54098 0.94708 4.54098 -0.86305 0.94708 0.94708 0.94708 3.50079" pbc="T T T" +In 8.78064 8.78064 8.25678 -0.002027 -0.002027 -0.078484 +In 0.06159 0.06159 8.71056 0.00186 0.00186 0.017842 +In 0.07655 8.79661 0.05676 -0.010402 0.021001 0.016325 +In 8.79661 0.07655 0.05676 0.021001 -0.010402 0.016325 +In 0.06141 8.80402 5.74079 0.010173 -0.022548 0.021531 +In 11.67542 5.88586 8.79848 0.014811 -0.015583 -0.030272 +In 8.80402 0.06141 5.74079 -0.022548 0.010173 0.021531 +In 8.76466 5.77721 0.05676 -0.00647 0.033943 -0.007273 +In 5.88586 11.67542 8.79848 -0.015583 0.014811 -0.030272 +In 5.77721 8.76466 0.05676 0.033943 -0.00647 -0.007273 +In 8.75725 5.79235 5.74079 0.019805 0.028086 0.053691 +In 5.79235 8.75725 5.74079 0.028086 0.019805 0.053691 +In 5.79217 5.79217 8.71056 0.033959 0.033959 0.024333 +In 2.93078 8.7864 8.76226 -0.041467 -0.032721 -0.047399 +In 8.7864 2.93078 8.76226 -0.032721 -0.041467 -0.047399 +In 8.78064 8.78064 2.90532 0.007543 0.007543 -0.201952 +In 2.92869 0.00312 11.70069 0.01641 -0.007499 -0.018509 +In 0.00312 2.92869 11.70069 -0.007499 0.01641 -0.018509 +In 0.01345 0.01345 2.9385 0.072415 0.072415 -0.292423 +In 2.94327 0.01059 5.82643 -0.052905 0.079475 0.104216 +In 0.01059 2.94327 5.82643 0.079475 -0.052905 0.104216 +In 2.91835 5.85526 11.69579 -0.037121 -0.013591 0.027692 +In 11.70093 5.86035 2.93456 0.028909 0.027869 -0.224414 +In 5.85526 2.91835 11.69579 -0.013591 -0.037121 0.027692 +In 5.86035 11.70093 2.93456 0.027869 0.028909 -0.224414 +In 2.92395 5.84953 5.85033 -0.121106 -0.107462 -0.128667 +In 5.84953 2.92395 5.85033 -0.107462 -0.121106 -0.128667 +In 5.84031 5.84031 2.9385 -0.075681 -0.075681 -0.270564 +In 2.94948 2.94948 8.77047 -0.239665 -0.239665 -0.269822 +In 2.96595 8.78023 2.95569 -0.406084 -0.026499 -0.266844 +In 8.78023 2.96595 2.95569 -0.026499 -0.406084 -0.266844 +In 2.93345 2.93345 2.91103 -0.053664 -0.053664 -0.151674 +P 8.78064 8.78064 10.63344 0.003739 0.003739 0.050434 +P 10.46144 10.46144 10.41056 -0.024894 -0.024894 -0.000351 +P 10.32598 7.23529 7.10914 -0.025355 0.014085 0.026603 +P 7.23529 10.32598 7.10914 0.014085 -0.025355 0.026603 +P 7.09983 7.09983 10.41056 0.014521 0.014521 -0.005311 +P 1.47777 10.24178 7.2739 -0.000909 0.00038 -0.003529 +P 1.4621 7.33549 10.23208 0.022465 -0.01142 -0.007777 +P 10.24178 1.47777 7.2739 0.00038 -0.000909 -0.003529 +P 10.25314 7.30814 1.45513 -0.01014 -0.005111 -0.013623 +P 7.33549 1.4621 10.23208 -0.01142 0.022465 -0.007777 +P 7.30814 10.25314 1.45513 -0.005111 -0.01014 -0.013623 +P 10.2546 10.2546 4.32877 -0.090846 -0.090846 0.21084 +P 10.22578 4.39166 10.23208 0.0668 -0.004612 0.05614 +P 4.39166 10.22578 10.23208 -0.004612 0.0668 0.05614 +P 7.30668 7.30668 4.32877 0.085316 0.085316 0.19848 +P 7.3195 4.37599 7.2739 0.08308 0.084859 0.086255 +P 4.37599 7.3195 7.2739 0.084859 0.08308 0.086255 +P 1.49277 1.49277 10.23113 -0.042632 -0.042632 -0.004919 +P 1.52261 10.26243 1.52144 -0.030166 -0.009874 -0.058582 +P 10.26243 1.52261 1.52144 -0.009874 -0.030166 -0.058582 +P 1.50358 7.30225 4.33204 -0.066587 -0.055033 0.300376 +P 1.43986 4.4139 7.32257 0.071554 -0.058896 0.001528 +P 7.30225 1.50358 4.33204 -0.055033 -0.066587 0.300376 +P 4.4139 1.43986 7.32257 -0.058896 0.071554 0.001528 +P 7.29885 4.33115 1.52144 -0.170279 0.209615 -0.231824 +P 4.33115 7.29885 1.52144 0.209615 -0.170279 -0.231824 +P 10.25903 4.35018 4.33204 0.182141 0.31822 0.404172 +P 4.35018 10.25903 4.33204 0.31822 0.182141 0.404172 +P 4.36099 4.36099 10.23113 0.247448 0.247448 0.205813 +P 1.47103 1.47103 4.36986 0.089816 0.089816 0.177462 +P 1.45609 4.39767 1.45765 0.026112 -0.011191 -0.015998 +P 4.39767 1.45609 1.45765 -0.011191 0.026112 -0.015998 +P 4.38272 4.38272 4.36986 -0.02597 -0.02597 0.30266 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21749882 stress="-1.091 2.08239 -0.01731 2.08239 -1.091 -0.01731 -0.01731 -0.01731 3.16549" pbc="T T T" +In 8.78304 8.78304 8.26406 -0.000556 -0.000556 0.020809 +In 0.05489 0.05489 8.71351 0.000523 0.000523 -0.012281 +In 0.07095 8.79328 0.03938 -0.001147 -0.00523 0.003945 +In 8.79328 0.07095 0.03938 -0.00523 -0.001147 0.003945 +In 0.0507 8.80712 5.7591 -0.005224 0.001916 -0.000853 +In 11.68538 5.87758 8.79616 0.004784 -0.007728 0.001344 +In 8.80712 0.0507 5.7591 0.001916 -0.005224 -0.000853 +In 8.77067 5.78505 0.03915 0.004055 0.000622 0.001001 +In 5.87758 11.68538 8.79616 -0.007728 0.004784 0.001344 +In 5.78505 8.77067 0.03915 0.000622 0.004055 0.001001 +In 8.75622 5.80637 5.76089 0.002351 0.008018 -0.00569 +In 5.80637 8.75622 5.76089 0.008018 0.002351 -0.00569 +In 5.80161 5.80161 8.71328 0.002089 0.002089 -0.001503 +In 2.92733 8.78279 8.75851 0.002062 0.004322 -0.002272 +In 8.78279 2.92733 8.75851 0.004322 0.002062 -0.002272 +In 8.78162 8.78162 2.88267 -0.001195 -0.001195 -0.001522 +In 2.9334 0.00493 11.69022 0.006375 -0.000869 0.015154 +In 0.00493 2.9334 11.69022 -0.000869 0.006375 0.015154 +In 0.0251 0.0251 2.91322 0.001677 0.001677 0.004499 +In 2.94186 0.01817 5.84874 -0.004661 -0.001347 -0.004311 +In 0.01817 2.94186 5.84874 -0.001347 -0.004661 -0.004311 +In 2.91898 5.85152 11.68882 -0.000709 0.001624 0.016484 +In 11.70501 5.8615 2.91163 0.003292 -0.001612 0.000364 +In 5.85152 2.91898 11.68882 0.001624 -0.000709 0.016484 +In 5.8615 11.70501 2.91163 -0.001612 0.003292 0.000364 +In 2.91356 5.83946 5.85087 0.005961 0.001417 -0.001467 +In 5.83946 2.91356 5.85087 0.001417 0.005961 -0.001467 +In 5.82936 5.82936 2.91379 0.001775 0.001775 0.002403 +In 2.92913 2.92913 8.76752 -0.000372 -0.000372 0.01663 +In 2.93193 8.78304 2.94354 -0.007975 0.000227 0.002038 +In 8.78304 2.93193 2.94354 0.000227 -0.007975 0.002038 +In 2.92904 2.92904 2.90354 0.000985 0.000985 0.004733 +P 8.78284 8.78284 10.6458 -0.000863 -0.000863 0.023751 +P 10.45358 10.45358 10.39926 0.005795 0.005795 -0.005959 +P 10.32663 7.23815 7.13206 -0.008398 0.006791 -0.004162 +P 7.23815 10.32663 7.13206 0.006791 -0.008398 -0.004162 +P 7.11209 7.11209 10.39817 -0.007252 -0.007252 -0.008284 +P 1.47459 10.24353 7.28218 0.000467 -0.00864 -0.012498 +P 1.46515 7.33107 10.22805 0.008115 -0.004789 0.000443 +P 10.24353 1.47459 7.28218 -0.00864 0.000467 -0.012498 +P 10.25515 7.30883 1.44193 0.001502 -0.003666 -0.006171 +P 7.33107 1.46515 10.22805 -0.004789 0.008115 0.000443 +P 7.30883 10.25515 1.44193 -0.003666 0.001502 -0.006171 +P 10.25162 10.25162 4.33831 0.003434 0.003434 -0.00421 +P 10.23429 4.38905 10.22964 -0.002626 -0.003772 -0.001649 +P 4.38905 10.23429 10.22964 -0.003772 -0.002626 -0.001649 +P 7.31124 7.31124 4.3385 -0.003587 -0.003587 -0.007381 +P 7.32237 4.38175 7.28425 -0.002995 -0.005203 -0.017085 +P 4.38175 7.32237 7.28425 -0.005203 -0.002995 -0.017085 +P 1.48004 1.48004 10.23229 -0.000372 -0.000372 0.010808 +P 1.51363 10.26492 1.49568 0.00428 -0.005063 0.000707 +P 10.26492 1.51363 1.49568 -0.005063 0.00428 0.000707 +P 1.48673 7.29723 4.36548 -0.005077 -0.002407 0.004054 +P 1.45116 4.40383 7.3338 0.003575 0.005833 -0.013466 +P 7.29723 1.48673 4.36548 -0.002407 -0.005077 0.004054 +P 4.40383 1.45116 7.3338 0.005833 0.003575 -0.013466 +P 7.29709 4.34214 1.49377 0.005385 0.002722 0.002693 +P 4.34214 7.29709 1.49377 0.002722 0.005385 0.002693 +P 10.26942 4.37377 4.36666 -0.001098 0.002658 0.005235 +P 4.37377 10.26942 4.36666 0.002658 -0.001098 0.005235 +P 4.37711 4.37711 10.2343 -0.000144 -0.000144 0.001616 +P 1.47914 1.47914 4.3901 -0.006679 -0.006679 0.002433 +P 1.4624 4.39311 1.44894 -0.00167 0.002646 -0.004323 +P 4.39311 1.4624 1.44894 0.002646 -0.00167 -0.004323 +P 4.37715 4.37715 4.39409 0.00565 0.00565 -0.005574 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21767879 stress="-1.09065 2.05739 -0.0176 2.05739 -1.09065 -0.0176 -0.0176 -0.0176 3.12124" pbc="T T T" +In 8.78317 8.78317 8.26441 -0.000835 -0.000835 0.041323 +In 0.05489 0.05489 8.71305 -2.9e-5 -2.9e-5 -0.011601 +In 0.07123 8.7931 0.03872 -0.003831 -0.005738 0.004184 +In 8.7931 0.07123 0.03872 -0.005738 -0.003831 0.004184 +In 0.05026 8.80723 5.75952 -0.005594 0.002799 -0.002872 +In 11.686 5.87717 8.79603 0.003409 -0.007983 0.004012 +In 8.80723 0.05026 5.75952 0.002799 -0.005594 -0.002872 +In 8.7707 5.78481 0.03869 0.005653 0.002584 0.000557 +In 5.87717 11.686 8.79603 -0.007983 0.003409 0.004012 +In 5.78481 8.7707 0.03869 0.002584 0.005653 0.000557 +In 8.75611 5.80676 5.76116 0.003808 0.00811 -0.007799 +In 5.80676 8.75611 5.76116 0.00811 0.003808 -0.007799 +In 5.80158 5.80158 8.71271 0.002689 0.002689 0.001882 +In 2.92729 8.78252 8.75818 0.002686 0.006448 -1.0e-6 +In 8.78252 2.92729 8.75818 0.006448 0.002686 -1.0e-6 +In 8.78159 8.78159 2.88229 -0.000946 -0.000946 -0.000241 +In 2.93338 0.00466 11.69013 0.007944 0.001384 0.017004 +In 0.00466 2.93338 11.69013 0.001384 0.007944 0.017004 +In 0.02545 0.02545 2.91243 0.001091 0.001091 0.009215 +In 2.94211 0.01795 5.84917 -0.006064 -0.001097 -0.007586 +In 0.01795 2.94211 5.84917 -0.001097 -0.006064 -0.007586 +In 2.91959 5.85191 11.6889 -0.002988 -0.001414 0.017124 +In 11.70502 5.86139 2.91181 0.002732 -0.002461 -0.00079 +In 5.85191 2.91959 11.6889 -0.001414 -0.002988 0.017124 +In 5.86139 11.70502 2.91181 -0.002461 0.002732 -0.00079 +In 2.91328 5.83965 5.85098 0.008596 0.000298 -0.002369 +In 5.83965 2.91328 5.85098 0.000298 0.008596 -0.002369 +In 5.82925 5.82925 2.91269 0.001704 0.001704 0.007367 +In 2.92886 2.92886 8.76809 -0.00071 -0.00071 0.0209 +In 2.93163 8.78317 2.94389 -0.010186 0.000535 0.00133 +In 8.78317 2.93163 2.94389 0.000535 -0.010186 0.00133 +In 2.92882 2.92882 2.90375 0.002037 0.002037 0.004941 +P 8.783 8.783 10.64799 -0.001369 -0.001369 0.004282 +P 10.45329 10.45329 10.39846 0.006676 0.006676 -0.004319 +P 10.3266 7.23819 7.13286 -0.007621 0.005766 -0.006423 +P 7.23819 10.3266 7.13286 0.005766 -0.007621 -0.006423 +P 7.11253 7.11253 10.39744 -0.009062 -0.009062 -0.007861 +P 1.47467 10.2435 7.28223 -0.000401 -0.009875 -0.012793 +P 1.4657 7.33076 10.22796 0.005968 -0.004442 -0.001008 +P 10.2435 1.47467 7.28223 -0.009875 -0.000401 -0.012793 +P 10.25535 7.30863 1.44179 0.00113 -0.003389 -0.007202 +P 7.33076 1.4657 10.22796 -0.004442 0.005968 -0.001008 +P 7.30863 10.25535 1.44179 -0.003389 0.00113 -0.007202 +P 10.25184 10.25184 4.33788 0.002738 0.002738 -0.003428 +P 10.23446 4.3887 10.22942 -0.003648 -0.001824 -0.003619 +P 4.3887 10.23446 10.22942 -0.001824 -0.003648 -0.003619 +P 7.31107 7.31107 4.3383 -0.002938 -0.002938 -0.008887 +P 7.3226 4.38195 7.28426 -0.005227 -0.007199 -0.018956 +P 4.38195 7.3226 7.28426 -0.007199 -0.005227 -0.018956 +P 1.47937 1.47937 10.2327 0.003014 0.003014 0.008508 +P 1.51344 10.26487 1.49523 0.006381 -0.007058 0.003125 +P 10.26487 1.51344 1.49523 -0.007058 0.006381 0.003125 +P 1.48625 7.29731 4.36579 -0.003714 -0.002251 0.004382 +P 1.45145 4.4033 7.33401 0.003774 0.008974 -0.01477 +P 7.29731 1.48625 4.36579 -0.002251 -0.003714 0.004382 +P 4.4033 1.45145 7.33401 0.008974 0.003774 -0.01477 +P 7.29764 4.34187 1.49371 0.004986 0.00479 0.003697 +P 4.34187 7.29764 1.49371 0.00479 0.004986 0.003697 +P 10.26915 4.37374 4.36682 0.00047 0.004068 0.006717 +P 4.37374 10.26915 4.36682 0.004068 0.00047 0.006717 +P 4.37739 4.37739 10.23435 -0.001033 -0.001033 0.000135 +P 1.47903 1.47903 4.39068 -0.006901 -0.006901 0.000275 +P 1.46256 4.39328 1.44875 -0.001899 0.001282 -0.004056 +P 4.39328 1.46256 1.44875 0.001282 -0.001899 -0.004056 +P 4.37732 4.37732 4.39411 0.005203 0.005203 -0.006266 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21844972 stress="-1.12071 2.17034 0.00497 2.17034 -1.12071 0.00497 0.00497 0.00497 3.10619" pbc="T T T" +In 8.7833 8.7833 8.26856 -0.001623 -0.001623 0.026462 +In 0.05489 0.05489 8.71133 0.003898 0.003898 -0.010584 +In 0.07132 8.79232 0.0381 -0.002324 -0.003095 -0.003387 +In 8.79232 0.07132 0.0381 -0.003095 -0.002324 -0.003387 +In 0.0491 8.80764 5.75989 -0.007951 -0.001547 -0.006209 +In 11.68723 5.87586 8.79618 -0.000453 -0.001714 -0.003257 +In 8.80764 0.0491 5.75989 -0.001547 -0.007951 -0.006209 +In 8.77124 5.78466 0.03804 0.001721 0.003716 -0.00531 +In 5.87586 11.68723 8.79618 -0.001714 -0.000453 -0.003257 +In 5.78466 8.77124 0.03804 0.003716 0.001721 -0.00531 +In 8.75629 5.80804 5.76087 0.00059 0.006499 -0.005739 +In 5.80804 8.75629 5.76087 0.006499 0.00059 -0.005739 +In 5.80179 5.80179 8.71201 -0.003154 -0.003154 -0.007496 +In 2.92747 8.78268 8.75767 0.00248 7.1e-5 -0.002902 +In 8.78268 2.92747 8.75767 7.1e-5 0.00248 -0.002902 +In 8.78146 8.78146 2.88172 0.000119 0.000119 -0.00223 +In 2.93405 0.00438 11.69149 0.004529 -0.000316 0.007185 +In 0.00438 2.93405 11.69149 -0.000316 0.004529 0.007185 +In 0.02607 0.02607 2.91205 -0.001561 -0.001561 0.002495 +In 2.94196 0.01752 5.84915 -0.00166 0.000346 -0.005828 +In 0.01752 2.94196 5.84915 0.000346 -0.00166 -0.005828 +In 2.92025 5.85237 11.69052 0.001684 -0.002497 0.006893 +In 11.70529 5.861 2.912 -0.001067 -0.002307 -0.000167 +In 5.85237 2.92025 11.69052 -0.002497 0.001684 0.006893 +In 5.861 11.70529 2.912 -0.002307 -0.001067 -0.000167 +In 2.91362 5.83996 5.85093 0.006504 -0.002742 -0.009693 +In 5.83996 2.91362 5.85093 -0.002742 0.006504 -0.009693 +In 5.82925 5.82925 2.9117 0.001666 0.001666 0.004391 +In 2.92838 2.92838 8.77078 -0.000493 -0.000493 0.005549 +In 2.93028 8.7834 2.94453 -0.003529 -0.001921 0.007643 +In 8.7834 2.93028 2.94453 -0.001921 -0.003529 0.007643 +In 2.92867 2.92867 2.90451 0.000992 0.000992 0.003043 +P 8.78312 8.78312 10.65166 -0.000901 -0.000901 0.006135 +P 10.45344 10.45344 10.39687 0.004342 0.004342 0.005906 +P 10.32587 7.23876 7.13348 -0.004748 0.005023 0.00531 +P 7.23876 10.32587 7.13348 0.005023 -0.004748 0.00531 +P 7.1124 7.1124 10.39566 -0.004398 -0.004398 0.005406 +P 1.47475 10.24259 7.28117 -0.001417 -0.003645 -0.005449 +P 1.46706 7.32992 10.22775 0.000434 -0.000916 -0.000348 +P 10.24259 1.47475 7.28117 -0.003645 -0.001417 -0.005449 +P 10.25577 7.30804 1.44095 6.5e-5 -0.001662 0.000596 +P 7.32992 1.46706 10.22775 -0.000916 0.000434 -0.000348 +P 7.30804 10.25577 1.44095 -0.001662 6.5e-5 0.000596 +P 10.25241 10.25241 4.33694 -0.002064 -0.002064 -0.004401 +P 10.2344 4.388 10.22877 0.000457 0.00083 -0.000571 +P 4.388 10.2344 10.22877 0.00083 0.000457 -0.000571 +P 7.31054 7.31054 4.33722 0.002541 0.002541 -0.007796 +P 7.32249 4.38162 7.28261 0.000282 0.000551 -0.007687 +P 4.38162 7.32249 7.28261 0.000551 0.000282 -0.007687 +P 1.47863 1.47863 10.23407 -0.000525 -0.000525 0.006781 +P 1.51372 10.26418 1.49483 -0.00189 -0.002073 0.004772 +P 10.26418 1.51372 1.49483 -0.002073 -0.00189 0.004772 +P 1.4852 7.29724 4.36662 -0.000737 -0.001824 0.001843 +P 1.45223 4.4033 7.33303 0.004875 -0.001483 -0.005903 +P 7.29724 1.4852 4.36662 -0.001824 -0.000737 0.001843 +P 4.4033 1.45223 7.33303 -0.001483 0.004875 -0.005903 +P 7.29891 4.34189 1.49395 0.003919 0.006145 0.006401 +P 4.34189 7.29891 1.49395 0.006145 0.003919 0.006401 +P 10.2688 4.37405 4.36766 0.001776 0.00065 -0.001955 +P 4.37405 10.2688 4.36766 0.00065 0.001776 -0.001955 +P 4.3777 4.3777 10.23443 0.001981 0.001981 0.008384 +P 1.47825 1.47825 4.39158 0.000349 0.000349 -0.006397 +P 1.46263 4.39365 1.44812 0.001563 -0.002637 0.008582 +P 4.39365 1.46263 1.44812 -0.002637 0.001563 0.008582 +P 4.37803 4.37803 4.3936 0.000276 0.000276 -0.005295 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21876289 stress="-1.14156 2.30402 0.0321 2.30402 -1.14156 0.0321 0.0321 0.0321 3.10053" pbc="T T T" +In 8.78346 8.78346 8.2737 -0.00266 -0.00266 0.006352 +In 0.05489 0.05489 8.70921 0.008743 0.008743 -0.007591 +In 0.07142 8.79135 0.03733 -0.000366 0.001187 -0.011977 +In 8.79135 0.07142 0.03733 0.001187 -0.000366 -0.011977 +In 0.04767 8.80815 5.76036 -0.009614 -0.007379 -0.010698 +In 11.68876 5.87424 8.79637 -0.006627 0.007556 -0.012467 +In 8.80815 0.04767 5.76036 -0.007379 -0.009614 -0.010698 +In 8.77191 5.78449 0.03725 -0.003886 0.005191 -0.011713 +In 5.87424 11.68876 8.79637 0.007556 -0.006627 -0.012467 +In 5.78449 8.77191 0.03725 0.005191 -0.003886 -0.011713 +In 8.75651 5.80964 5.76052 -0.00357 0.003292 -0.002841 +In 5.80964 8.75651 5.76052 0.003292 -0.00357 -0.002841 +In 5.80204 5.80204 8.71114 -0.010506 -0.010506 -0.018294 +In 2.92769 8.78288 8.75705 0.001961 -0.008057 -0.005731 +In 8.78288 2.92769 8.75705 -0.008057 0.001961 -0.005731 +In 8.7813 8.7813 2.881 0.001648 0.001648 -0.00379 +In 2.93487 0.00403 11.69318 -0.000427 -0.002059 -0.006409 +In 0.00403 2.93487 11.69318 -0.002059 -0.000427 -0.006409 +In 0.02683 0.02683 2.91159 -0.005548 -0.005548 -0.005445 +In 2.94177 0.01699 5.84912 0.003965 0.002696 -0.00354 +In 0.01699 2.94177 5.84912 0.002696 0.003965 -0.00354 +In 2.92107 5.85294 11.69253 0.006868 -0.004442 -0.007378 +In 11.70561 5.86052 2.91224 -0.006005 -0.001741 0.000388 +In 5.85294 2.92107 11.69253 -0.004442 0.006868 -0.007378 +In 5.86052 11.70561 2.91224 -0.001741 -0.006005 0.000388 +In 2.91404 5.84035 5.85087 0.003399 -0.006993 -0.018811 +In 5.84035 2.91404 5.85087 -0.006993 0.003399 -0.018811 +In 5.82925 5.82925 2.91046 0.001552 0.001552 0.001672 +In 2.92779 2.92779 8.77412 0.000265 0.000265 -0.015472 +In 2.92862 8.78369 2.94533 0.006056 -0.005176 0.014908 +In 8.78369 2.92862 2.94533 -0.005176 0.006056 0.014908 +In 2.92848 2.92848 2.90545 -0.000176 -0.000176 -0.00016 +P 8.78327 8.78327 10.6562 -0.00027 -0.00027 0.008135 +P 10.45364 10.45364 10.3949 0.001229 0.001229 0.018704 +P 10.32496 7.23947 7.13425 -0.00114 0.004144 0.019762 +P 7.23947 10.32496 7.13425 0.004144 -0.00114 0.019762 +P 7.11224 7.11224 10.39345 0.001628 0.001628 0.021935 +P 1.47485 10.24146 7.27985 -0.002639 0.004184 0.003734 +P 1.46875 7.32886 10.22748 -0.006514 0.003528 0.000624 +P 10.24146 1.47485 7.27985 0.004184 -0.002639 0.003734 +P 10.25628 7.30731 1.43991 -0.001214 0.0005 0.010423 +P 7.32886 1.46875 10.22748 0.003528 -0.006514 0.000624 +P 7.30731 10.25628 1.43991 0.0005 -0.001214 0.010423 +P 10.25312 10.25312 4.33577 -0.00797 -0.00797 -0.005355 +P 10.23432 4.38714 10.22796 0.005604 0.004233 0.003366 +P 4.38714 10.23432 10.22796 0.004233 0.005604 0.003366 +P 7.30989 7.30989 4.33587 0.009384 0.009384 -0.006287 +P 7.32235 4.38122 7.28056 0.007169 0.010243 0.006431 +P 4.38122 7.32235 7.28056 0.010243 0.007169 0.006431 +P 1.47771 1.47771 10.23577 -0.004742 -0.004742 0.004566 +P 1.51406 10.26333 1.49433 -0.012018 0.004221 0.006965 +P 10.26333 1.51406 1.49433 0.004221 -0.012018 0.006965 +P 1.4839 7.29716 4.36766 0.00309 -0.001236 -0.001353 +P 1.45319 4.4033 7.33181 0.006063 -0.014282 0.005297 +P 7.29716 1.4839 4.36766 -0.001236 0.00309 -0.001353 +P 4.4033 1.45319 7.33181 -0.014282 0.006063 0.005297 +P 7.30049 4.34192 1.49424 0.002388 0.007802 0.009763 +P 4.34192 7.30049 1.49424 0.007802 0.002388 0.009763 +P 10.26836 4.37444 4.36871 0.003492 -0.003608 -0.012658 +P 4.37444 10.26836 4.36871 -0.003608 0.003492 -0.012658 +P 4.3781 4.3781 10.23454 0.005692 0.005692 0.018719 +P 1.47729 1.47729 4.39268 0.009353 0.009353 -0.014604 +P 1.46272 4.3941 1.44733 0.005815 -0.007436 0.024356 +P 4.3941 1.46272 1.44733 -0.007436 0.005815 0.024356 +P 4.37892 4.37892 4.39296 -0.005843 -0.005843 -0.003963 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2191496 stress="-1.13613 1.96263 -0.02451 1.96263 -1.13613 -0.02451 -0.02451 -0.02451 3.1006" pbc="T T T" +In 8.78317 8.78317 8.2744 -0.001083 -0.001083 0.018425 +In 0.05585 0.05585 8.70837 -0.003194 -0.003194 0.007598 +In 0.07138 8.79148 0.03601 -0.001218 -0.002907 0.009342 +In 8.79148 0.07138 0.03601 -0.002907 -0.001218 0.009342 +In 0.04662 8.80734 5.75919 -0.002138 -0.001071 0.002963 +In 11.68803 5.87507 8.795 0.005952 -0.004471 0.000569 +In 8.80734 0.04662 5.75919 -0.001071 -0.002138 0.002963 +In 8.77148 5.78506 0.03596 0.006984 -0.000678 0.007686 +In 5.87507 11.68803 8.795 -0.004471 0.005952 0.000569 +In 5.78506 8.77148 0.03596 -0.000678 0.006984 0.007686 +In 8.75611 5.81 5.76021 0.010405 0.004577 -0.004099 +In 5.81 8.75611 5.76021 0.004577 0.010405 -0.004099 +In 5.80089 5.80089 8.70914 0.003804 0.003804 0.01257 +In 2.92791 8.78199 8.75642 -0.000437 0.004509 0.004025 +In 8.78199 2.92791 8.75642 0.004509 -0.000437 0.004025 +In 8.78148 8.78148 2.88058 0.001295 0.001295 -0.008029 +In 2.93483 0.00381 11.69248 0.000442 0.001515 0.012524 +In 0.00381 2.93483 11.69248 0.001515 0.000442 0.012524 +In 0.02622 0.02622 2.91099 -8.8e-5 -8.8e-5 0.006818 +In 2.94221 0.01729 5.84873 -0.005665 0.001814 -0.005485 +In 0.01729 2.94221 5.84873 0.001814 -0.005665 -0.005485 +In 2.92182 5.85246 11.69172 -0.007097 0.004603 0.015845 +In 11.70496 5.86033 2.91228 0.001637 0.002207 -0.002369 +In 5.85246 2.92182 11.69172 0.004603 -0.007097 0.015845 +In 5.86033 11.70496 2.91228 0.002207 0.001637 -0.002369 +In 2.91442 5.83958 5.84881 0.002737 -0.000924 0.005624 +In 5.83958 2.91442 5.84881 -0.000924 0.002737 0.005624 +In 5.82942 5.82942 2.91064 0.001939 0.001939 0.005391 +In 2.92782 2.92782 8.77243 0.000956 0.000956 0.018676 +In 2.92928 8.78312 2.94696 -0.00544 0.001847 -0.00819 +In 8.78312 2.92928 2.94696 0.001847 -0.00544 -0.00819 +In 2.92846 2.92846 2.90543 0.000592 0.000592 0.002393 +P 8.78324 8.78324 10.65709 0.000491 0.000491 0.009242 +P 10.45377 10.45377 10.39695 0.010731 0.010731 -0.010929 +P 10.32484 7.23992 7.13642 -0.00766 0.002574 -0.006536 +P 7.23992 10.32484 7.13642 0.002574 -0.00766 -0.006536 +P 7.11242 7.11242 10.39586 -0.014339 -0.014339 -0.016561 +P 1.47456 10.24192 7.28026 -0.000575 -0.006095 -0.010477 +P 1.46803 7.32925 10.22755 0.002453 -0.006448 -0.004503 +P 10.24192 1.47456 7.28026 -0.006095 -0.000575 -0.010477 +P 10.25614 7.30737 1.44105 0.001883 -0.000161 -0.005462 +P 7.32925 1.46803 10.22755 -0.006448 0.002453 -0.004503 +P 7.30737 10.25614 1.44105 -0.000161 0.001883 -0.005462 +P 10.25225 10.25225 4.33518 -0.00169 -0.00169 -0.001571 +P 10.23493 4.3876 10.22833 -0.001555 0.001506 -0.006716 +P 4.3876 10.23493 10.22833 0.001506 -0.001555 -0.006716 +P 7.31092 7.31092 4.33518 0.00144 0.00144 0.000197 +P 7.32313 4.38234 7.28127 -0.005756 -0.004513 -0.012469 +P 4.38234 7.32313 7.28127 -0.004513 -0.005756 -0.012469 +P 1.47719 1.47719 10.23627 0.006415 0.006415 -0.003917 +P 1.51275 10.26379 1.49509 0.007206 -0.011694 0.001624 +P 10.26379 1.51275 1.49509 -0.011694 0.007206 0.001624 +P 1.48424 7.29702 4.36751 -0.005175 -0.005452 0.001606 +P 1.45386 4.40173 7.33239 0.000398 0.010885 -0.006169 +P 7.29702 1.48424 4.36751 -0.005452 -0.005175 0.001606 +P 4.40173 1.45386 7.33239 0.010885 0.000398 -0.006169 +P 7.30075 4.34278 1.49531 0.00247 -0.000594 -0.002106 +P 4.34278 7.30075 1.49531 -0.000594 0.00247 -0.002106 +P 10.26875 4.37404 4.36732 -0.000811 0.005647 0.010942 +P 4.37404 10.26875 4.36732 0.005647 -0.000811 0.010942 +P 4.37872 4.37872 10.23659 -0.003547 -0.003547 -0.014306 +P 1.47831 1.47831 4.39108 -0.004869 -0.004869 -0.000484 +P 1.46335 4.39328 1.45 -0.000334 0.002769 -0.006209 +P 4.39328 1.46335 1.45 0.002769 -0.000334 -0.006209 +P 4.37827 4.37827 4.39253 0.002995 0.002995 -0.009437 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21923076 stress="-1.13877 2.07665 -0.00576 2.07665 -1.13877 -0.00576 -0.00576 -0.00576 3.09945" pbc="T T T" +In 8.78326 8.78326 8.27417 -0.001558 -0.001558 0.014564 +In 0.05555 0.05555 8.70864 0.000578 0.000578 0.002554 +In 0.07139 8.79144 0.03643 -0.00107 -0.001757 0.00258 +In 8.79144 0.07139 0.03643 -0.001757 -0.00107 0.00258 +In 0.04695 8.8076 5.75956 -0.004502 -0.002991 -0.001287 +In 11.68827 5.87481 8.79544 0.00204 -0.000767 -0.003445 +In 8.8076 0.04695 5.75956 -0.002991 -0.004502 -0.001287 +In 8.77162 5.78488 0.03637 0.003679 0.001248 0.001539 +In 5.87481 11.68827 8.79544 -0.000767 0.00204 -0.003445 +In 5.78488 8.77162 0.03637 0.001248 0.003679 0.001539 +In 8.75624 5.80989 5.76031 0.006022 0.00418 -0.003697 +In 5.80989 8.75624 5.76031 0.00418 0.006022 -0.003697 +In 5.80126 5.80126 8.70978 -0.000621 -0.000621 0.002795 +In 2.92784 8.78227 8.75662 0.000325 0.000601 0.000899 +In 8.78227 2.92784 8.75662 0.000601 0.000325 0.000899 +In 8.78143 8.78143 2.88072 0.001389 0.001389 -0.006824 +In 2.93484 0.00388 11.69271 0.000225 0.000373 0.006618 +In 0.00388 2.93484 11.69271 0.000373 0.000225 0.006618 +In 0.02642 0.02642 2.91118 -0.001716 -0.001716 0.002883 +In 2.94207 0.01719 5.84886 -0.002662 0.002018 -0.004841 +In 0.01719 2.94207 5.84886 0.002018 -0.002662 -0.004841 +In 2.92158 5.85261 11.69198 -0.002706 0.001762 0.008578 +In 11.70517 5.86039 2.91227 -0.000759 0.000935 -0.001528 +In 5.85261 2.92158 11.69198 0.001762 -0.002706 0.008578 +In 5.86039 11.70517 2.91227 0.000935 -0.000759 -0.001528 +In 2.9143 5.83982 5.84947 0.002918 -0.002769 -0.001973 +In 5.83982 2.9143 5.84947 -0.002769 0.002918 -0.001973 +In 5.82937 5.82937 2.91058 0.001805 0.001805 0.004114 +In 2.92781 2.92781 8.77297 0.000712 0.000712 0.007947 +In 2.92907 8.7833 2.94644 -0.001895 -0.000325 -0.000981 +In 8.7833 2.92907 2.94644 -0.000325 -0.001895 -0.000981 +In 2.92847 2.92847 2.90543 0.000332 0.000332 0.001596 +P 8.78325 8.78325 10.65681 0.000236 0.000236 0.008779 +P 10.45373 10.45373 10.3963 0.007752 0.007752 -0.001482 +P 10.32488 7.23978 7.13573 -0.005567 0.003033 0.001833 +P 7.23978 10.32488 7.13573 0.003033 -0.005567 0.001833 +P 7.11237 7.11237 10.39509 -0.009316 -0.009316 -0.004279 +P 1.47465 10.24177 7.28013 -0.001243 -0.002795 -0.005961 +P 1.46826 7.32913 10.22753 -0.000436 -0.003243 -0.002913 +P 10.24177 1.47465 7.28013 -0.002795 -0.001243 -0.005961 +P 10.25619 7.30735 1.44069 0.000859 6.3e-5 -0.000464 +P 7.32913 1.46826 10.22753 -0.003243 -0.000436 -0.002913 +P 7.30735 10.25619 1.44069 6.3e-5 0.000859 -0.000464 +P 10.25253 10.25253 4.33537 -0.003732 -0.003732 -0.002825 +P 10.23474 4.38745 10.22822 0.000702 0.002387 -0.003525 +P 4.38745 10.23474 10.22822 0.002387 0.000702 -0.003525 +P 7.3106 7.3106 4.3354 0.003959 0.003959 -0.001884 +P 7.32288 4.38198 7.28104 -0.001663 0.000205 -0.006456 +P 4.38198 7.32288 7.28104 0.000205 -0.001663 -0.006456 +P 1.47736 1.47736 10.23611 0.002864 0.002864 -0.00128 +P 1.51317 10.26364 1.49485 0.001027 -0.006594 0.00331 +P 10.26364 1.51317 1.49485 -0.006594 0.001027 0.00331 +P 1.48413 7.29707 4.36756 -0.002526 -0.004114 0.000621 +P 1.45364 4.40223 7.33221 0.002217 0.0028 -0.002551 +P 7.29707 1.48413 4.36756 -0.004114 -0.002526 0.000621 +P 4.40223 1.45364 7.33221 0.0028 0.002217 -0.002551 +P 7.30067 4.34251 1.49497 0.002405 0.002097 0.001673 +P 4.34251 7.30067 1.49497 0.002097 0.002405 0.001673 +P 10.26862 4.37417 4.36776 0.000542 0.002685 0.003359 +P 4.37417 10.26862 4.36776 0.002685 0.000542 0.003359 +P 4.37852 4.37852 10.23594 -0.000631 -0.000631 -0.003791 +P 1.47799 1.47799 4.39159 -0.000299 -0.000299 -0.005031 +P 1.46315 4.39354 1.44915 0.001643 -0.000523 0.003542 +P 4.39354 1.46315 1.44915 -0.000523 0.001643 0.003542 +P 4.37848 4.37848 4.39267 0.000159 0.000159 -0.007693 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.219395 stress="-1.14969 2.05855 -0.0034 2.05855 -1.14969 -0.0034 -0.0034 -0.0034 3.11468" pbc="T T T" +In 8.78305 8.78305 8.2758 -0.001954 -0.001954 0.01036 +In 0.05578 0.05578 8.70875 0.001541 0.001541 -0.004062 +In 0.07128 8.79129 0.03646 0.000348 -0.002113 0.000166 +In 8.79129 0.07128 0.03646 -0.002113 0.000348 0.000166 +In 0.0463 8.80715 5.75922 -0.002618 -0.002288 0.000822 +In 11.68834 5.87488 8.79484 0.002489 -0.001895 -0.00365 +In 8.80715 0.0463 5.75922 -0.002288 -0.002618 0.000822 +In 8.77192 5.78511 0.0363 0.002117 0.000517 5.7e-5 +In 5.87488 11.68834 8.79484 -0.001895 0.002489 -0.00365 +In 5.78511 8.77192 0.0363 0.000517 0.002117 5.7e-5 +In 8.75679 5.81038 5.75987 0.002019 0.00343 -0.000237 +In 5.81038 8.75679 5.75987 0.00343 0.002019 -0.000237 +In 5.80099 5.80099 8.7097 -0.00145 -0.00145 -0.003096 +In 2.92791 8.78218 8.7566 0.000523 0.000516 -0.001723 +In 8.78218 2.92791 8.7566 0.000516 0.000523 -0.001723 +In 8.7816 8.7816 2.87994 -9.8e-5 -9.8e-5 -0.005312 +In 2.93486 0.00388 11.69326 0.000353 -0.000883 0.00473 +In 0.00388 2.93486 11.69326 -0.000883 0.000353 0.00473 +In 0.02613 0.02613 2.91137 -0.00214 -0.00214 0.001383 +In 2.94187 0.01745 5.84829 -0.00171 0.001726 -0.000783 +In 0.01745 2.94187 5.84829 0.001726 -0.00171 -0.000783 +In 2.92144 5.8527 11.69271 -0.000765 0.001746 0.0049 +In 11.70497 5.86045 2.91212 0.00022 -0.000307 0.000396 +In 5.8527 2.92144 11.69271 0.001746 -0.000765 0.0049 +In 5.86045 11.70497 2.91212 -0.000307 0.00022 0.000396 +In 2.91467 5.8394 5.84889 0.002173 -0.000687 0.000761 +In 5.8394 2.91467 5.84889 -0.000687 0.002173 0.000761 +In 5.82959 5.82959 2.91104 0.003704 0.003704 0.001874 +In 2.92789 2.92789 8.77348 0.001517 0.001517 0.003965 +In 2.92899 8.78317 2.94663 -0.000301 -0.001391 0.002637 +In 8.78317 2.92899 2.94663 -0.001391 -0.000301 0.002637 +In 2.9285 2.9285 2.90559 0.000121 0.000121 0.000762 +P 8.78327 8.78327 10.65787 0.000596 0.000596 0.01211 +P 10.45455 10.45455 10.39652 0.001839 0.001839 0.002111 +P 10.32428 7.24017 7.13631 -0.003843 0.00273 0.000574 +P 7.24017 10.32428 7.13631 0.00273 -0.003843 0.000574 +P 7.11144 7.11144 10.39508 -0.002762 -0.002762 -0.000152 +P 1.47447 10.24157 7.27959 -0.001142 -0.001593 -0.004487 +P 1.46809 7.32886 10.22724 0.001413 -0.002137 0.000644 +P 10.24157 1.47447 7.27959 -0.001593 -0.001142 -0.004487 +P 10.25625 7.30736 1.44085 0.001737 -0.000918 -0.002954 +P 7.32886 1.46809 10.22724 -0.002137 0.001413 0.000644 +P 7.30736 10.25625 1.44085 -0.000918 0.001737 -0.002954 +P 10.25198 10.25198 4.33497 -0.00065 -0.00065 -0.000968 +P 10.23492 4.38778 10.22792 0.001443 -0.000861 -0.00101 +P 4.38778 10.23492 10.22792 -0.000861 0.001443 -0.00101 +P 7.31119 7.31119 4.33509 0.001948 0.001948 -0.001223 +P 7.32285 4.38221 7.28051 -0.000705 1.2e-5 -0.006295 +P 4.38221 7.32285 7.28051 1.2e-5 -0.000705 -0.006295 +P 1.47756 1.47756 10.23607 0.001279 0.001279 0.003945 +P 1.51303 10.26305 1.49533 0.000903 -0.002345 5.0e-5 +P 10.26305 1.51303 1.49533 -0.002345 0.000903 5.0e-5 +P 1.48393 7.29662 4.3676 -0.001737 -0.00192 0.000545 +P 1.45399 4.40224 7.33205 0.001103 0.000353 -0.003757 +P 7.29662 1.48393 4.3676 -0.00192 -0.001737 0.000545 +P 4.40224 1.45399 7.33205 0.000353 0.001103 -0.003757 +P 7.30096 4.34288 1.49533 0.001791 0.001381 -0.0004 +P 4.34288 7.30096 1.49533 0.001381 0.001791 -0.0004 +P 10.26875 4.37437 4.36786 0.000288 0.000138 0.001063 +P 4.37437 10.26875 4.36786 0.000138 0.000288 0.001063 +P 4.37857 4.37857 10.23592 -0.000946 -0.000946 0.002983 +P 1.47814 1.47814 4.39078 -0.002829 -0.002829 -0.001398 +P 1.46343 4.39334 1.45 -0.00186 0.001148 -0.0019 +P 4.39334 1.46343 1.45 0.001148 -0.00186 -0.0019 +P 4.37838 4.37838 4.3918 0.001686 0.001686 -0.003579 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21943339 stress="-1.15992 2.0457 -0.00024 2.0457 -1.15992 -0.00024 -0.00024 -0.00024 3.12938" pbc="T T T" +In 8.78283 8.78283 8.27746 -0.002244 -0.002244 0.005642 +In 0.05602 0.05602 8.70887 0.002354 0.002354 -0.010934 +In 0.07116 8.79113 0.03649 0.001692 -0.00255 -0.002147 +In 8.79113 0.07116 0.03649 -0.00255 0.001692 -0.002147 +In 0.04563 8.80668 5.75887 -0.000403 -0.001378 0.003183 +In 11.68842 5.87495 8.79423 0.003019 -0.003201 -0.003512 +In 8.80668 0.04563 5.75887 -0.001378 -0.000403 0.003183 +In 8.77223 5.78534 0.03622 0.000664 -0.000257 -0.001264 +In 5.87495 11.68842 8.79423 -0.003201 0.003019 -0.003512 +In 5.78534 8.77223 0.03622 -0.000257 0.000664 -0.001264 +In 8.75735 5.81089 5.75943 -0.002058 0.002475 0.003393 +In 5.81089 8.75735 5.75943 0.002475 -0.002058 0.003393 +In 5.80071 5.80071 8.70962 -0.002057 -0.002057 -0.008954 +In 2.92798 8.78208 8.75658 0.000629 0.000659 -0.004284 +In 8.78208 2.92798 8.75658 0.000659 0.000629 -0.004284 +In 8.78178 8.78178 2.87915 -0.00169 -0.00169 -0.00371 +In 2.93487 0.00387 11.69382 0.000499 -0.002156 0.002794 +In 0.00387 2.93487 11.69382 -0.002156 0.000499 0.002794 +In 0.02584 0.02584 2.91156 -0.002393 -0.002393 -0.000185 +In 2.94167 0.01772 5.84771 -0.000811 0.001319 0.00358 +In 0.01772 2.94167 5.84771 0.001319 -0.000811 0.00358 +In 2.92129 5.8528 11.69347 0.001067 0.001799 0.001123 +In 11.70477 5.86052 2.91197 0.001408 -0.001563 0.002322 +In 5.8528 2.92129 11.69347 0.001799 0.001067 0.001123 +In 5.86052 11.70477 2.91197 -0.001563 0.001408 0.002322 +In 2.91504 5.83897 5.84831 0.001286 0.001605 0.003972 +In 5.83897 2.91504 5.84831 0.001605 0.001286 0.003972 +In 5.82981 5.82981 2.91151 0.00557 0.00557 -0.000594 +In 2.92797 2.92797 8.774 0.002271 0.002271 -0.000104 +In 2.92892 8.78303 2.94683 0.001209 -0.002387 0.00599 +In 8.78303 2.92892 2.94683 -0.002387 0.001209 0.00599 +In 2.92853 2.92853 2.90576 -0.000109 -0.000109 -0.000232 +P 8.78329 8.78329 10.65896 0.000953 0.000953 0.015237 +P 10.45539 10.45539 10.39674 -0.004139 -0.004139 0.005788 +P 10.32367 7.24057 7.1369 -0.002042 0.002351 -0.00082 +P 7.24057 10.32367 7.1369 0.002351 -0.002042 -0.00082 +P 7.11049 7.11049 10.39508 0.00386 0.00386 0.004091 +P 1.47428 10.24136 7.27904 -0.001031 -0.000326 -0.002988 +P 1.46791 7.32859 10.22695 0.003259 -0.000967 0.004208 +P 10.24136 1.47428 7.27904 -0.000326 -0.001031 -0.002988 +P 10.25632 7.30738 1.44101 0.002577 -0.001903 -0.005613 +P 7.32859 1.46791 10.22695 -0.000967 0.003259 0.004208 +P 7.30738 10.25632 1.44101 -0.001903 0.002577 -0.005613 +P 10.25143 10.25143 4.33456 0.002465 0.002465 0.000842 +P 10.23511 4.38812 10.22762 0.002138 -0.004147 0.001517 +P 4.38812 10.23511 10.22762 -0.004147 0.002138 0.001517 +P 7.31179 7.31179 4.33476 -0.000152 -0.000152 -0.000592 +P 7.32283 4.38244 7.27996 0.000232 -0.000169 -0.006129 +P 4.38244 7.32283 7.27996 -0.000169 0.000232 -0.006129 +P 1.47777 1.47777 10.23603 -0.000352 -0.000352 0.009188 +P 1.5129 10.26244 1.49582 0.000715 0.002026 -0.003331 +P 10.26244 1.5129 1.49582 0.002026 0.000715 -0.003331 +P 1.48373 7.29616 4.36763 -0.000936 0.000314 0.000368 +P 1.45435 4.40224 7.33189 -4.5e-5 -0.002191 -0.005076 +P 7.29616 1.48373 4.36763 0.000314 -0.000936 0.000368 +P 4.40224 1.45435 7.33189 -0.002191 -4.5e-5 -0.005076 +P 7.30126 4.34325 1.49571 0.001115 0.000632 -0.002525 +P 4.34325 7.30126 1.49571 0.000632 0.001115 -0.002525 +P 10.26888 4.37458 4.36795 1.4e-5 -0.002465 -0.001386 +P 4.37458 10.26888 4.36795 -0.002465 1.4e-5 -0.001386 +P 4.37862 4.37862 10.2359 -0.001296 -0.001296 0.009822 +P 1.4783 1.4783 4.38996 -0.005388 -0.005388 0.002304 +P 1.46373 4.39314 1.45086 -0.005445 0.002846 -0.007503 +P 4.39314 1.46373 1.45086 0.002846 -0.005445 -0.007503 +P 4.37828 4.37828 4.39091 0.003233 0.003233 0.000648 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21961163 stress="-1.16382 2.05736 0.01199 2.05736 -1.16382 0.01199 0.01199 0.01199 3.11203" pbc="T T T" +In 8.7825 8.7825 8.27905 -0.002332 -0.002332 0.010721 +In 0.05637 0.05637 8.70808 0.001072 0.001072 -0.003823 +In 0.07121 8.79081 0.03634 0.003657 -0.001265 -0.002127 +In 8.79081 0.07121 0.03634 -0.001265 0.003657 -0.002127 +In 0.04514 8.80625 5.75888 0.000128 0.000251 0.001217 +In 11.68872 5.87475 8.79352 0.002508 -0.002716 -0.000493 +In 8.80625 0.04514 5.75888 0.000251 0.000128 0.001217 +In 8.77249 5.78549 0.03607 0.001435 -0.002335 -0.002915 +In 5.87475 11.68872 8.79352 -0.002716 0.002508 -0.000493 +In 5.78549 8.77249 0.03607 -0.002335 0.001435 -0.002915 +In 8.75757 5.81143 5.75939 -0.001316 0.000654 0.000871 +In 5.81143 8.75757 5.75939 0.000654 -0.001316 0.000871 +In 5.80035 5.80035 8.70886 -0.001491 -0.001491 -0.003373 +In 2.92808 8.78206 8.75622 8.2e-5 0.000334 -0.002788 +In 8.78206 2.92808 8.75622 0.000334 8.2e-5 -0.002788 +In 8.78177 8.78177 2.87831 -0.000371 -0.000371 -0.002957 +In 2.93492 0.0037 11.69444 -0.000512 -0.002761 -0.000184 +In 0.0037 2.93492 11.69444 -0.002761 -0.000512 -0.000184 +In 0.02545 0.02545 2.91168 -0.001835 -0.001835 -0.003862 +In 2.94147 0.01801 5.84759 -0.0007 -0.000786 0.001934 +In 0.01801 2.94147 5.84759 -0.000786 -0.0007 0.001934 +In 2.92128 5.85301 11.69407 0.001748 0.001659 -6.3e-5 +In 11.70474 5.86044 2.91204 0.000458 -0.00149 0.001526 +In 5.85301 2.92128 11.69407 0.001659 0.001748 -6.3e-5 +In 5.86044 11.70474 2.91204 -0.00149 0.000458 0.001526 +In 2.9154 5.8388 5.84821 -0.000619 0.001556 0.000725 +In 5.8388 2.9154 5.84821 0.001556 -0.000619 0.000725 +In 5.8304 5.8304 2.91178 0.003802 0.003802 -0.004018 +In 2.92821 2.92821 8.77435 0.00042 0.00042 0.000393 +In 2.92896 8.78274 2.94745 0.000149 -0.001288 0.002466 +In 8.78274 2.92896 2.94745 -0.001288 0.000149 0.002466 +In 2.92854 2.92854 2.90585 -0.001094 -0.001094 -0.002567 +P 8.78338 8.78338 10.66092 0.00187 0.00187 0.008182 +P 10.45564 10.45564 10.39735 -0.002775 -0.002775 1.0e-6 +P 10.32309 7.24104 7.13725 0.000112 4.8e-5 0.001539 +P 7.24104 10.32309 7.13725 4.8e-5 0.000112 0.001539 +P 7.11015 7.11015 10.3954 0.003083 0.003083 -0.00129 +P 1.47408 10.24119 7.27843 0.000603 -0.000727 -0.000666 +P 1.46805 7.32833 10.22708 0.003722 -0.000407 -0.000371 +P 10.24119 1.47408 7.27843 -0.000727 0.000603 -0.000666 +P 10.25657 7.30724 1.44068 0.002493 -0.002571 -0.002774 +P 7.32833 1.46805 10.22708 -0.000407 0.003722 -0.000371 +P 7.30724 10.25657 1.44068 -0.002571 0.002493 -0.002774 +P 10.25124 10.25124 4.33435 0.000678 0.000678 0.001908 +P 10.23541 4.38802 10.22753 0.001206 -0.003569 -0.000508 +P 4.38802 10.23541 10.22753 -0.003569 0.001206 -0.000508 +P 7.3122 7.3122 4.33449 0.000323 0.000323 0.001099 +P 7.32282 4.38258 7.2791 0.001772 -0.000345 -0.001255 +P 4.38258 7.32282 7.2791 -0.000345 0.001772 -0.001255 +P 1.47788 1.47788 10.23673 -0.001981 -0.001981 0.004309 +P 1.51286 10.26218 1.49589 0.000693 0.000335 -0.00068 +P 10.26218 1.51286 1.49589 0.000335 0.000693 -0.00068 +P 1.48351 7.29587 4.36769 -0.000175 0.000233 0.002697 +P 1.45459 4.40207 7.33138 0.001238 -0.002922 -0.002246 +P 7.29587 1.48351 4.36769 0.000233 -0.000175 0.002697 +P 4.40207 1.45459 7.33138 -0.002922 0.001238 -0.002246 +P 7.30156 4.34356 1.49577 0.000996 3.3e-5 -0.000746 +P 4.34356 7.30156 1.49577 3.3e-5 0.000996 -0.000746 +P 10.26897 4.37453 4.36791 -0.000315 -0.001341 0.001887 +P 4.37453 10.26897 4.36791 -0.001341 -0.000315 0.001887 +P 4.37855 4.37855 10.23667 0.0014 0.0014 0.005978 +P 1.47798 1.47798 4.38957 -0.003407 -0.003407 0.00281 +P 1.46349 4.39322 1.45086 -0.002861 0.002191 -0.004951 +P 4.39322 1.46349 1.45086 0.002191 -0.002861 -0.004951 +P 4.37846 4.37846 4.39035 0.003364 0.003364 0.002298 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21971126 stress="-1.16691 2.06884 0.02431 2.06884 -1.16691 0.02431 0.02431 0.02431 3.0958" pbc="T T T" +In 8.78217 8.78217 8.28069 -0.00233 -0.00233 0.015918 +In 0.05673 0.05673 8.70726 -0.000359 -0.000359 0.003861 +In 0.07126 8.79049 0.03618 0.005669 0.00022 -0.002043 +In 8.79049 0.07126 0.03618 0.00022 0.005669 -0.002043 +In 0.04463 8.80581 5.75889 0.000743 0.002025 -0.000896 +In 11.68902 5.87454 8.7928 0.001874 -0.002094 0.002749 +In 8.80581 0.04463 5.75889 0.002025 0.000743 -0.000896 +In 8.77277 5.78563 0.03591 0.00208 -0.00456 -0.00456 +In 5.87454 11.68902 8.7928 -0.002094 0.001874 0.002749 +In 5.78563 8.77277 0.03591 -0.00456 0.00208 -0.00456 +In 8.7578 5.812 5.75935 -0.000522 -0.001384 -0.001824 +In 5.812 8.7578 5.75935 -0.001384 -0.000522 -0.001824 +In 5.79999 5.79999 8.70807 -0.000832 -0.000832 0.002651 +In 2.92819 8.78204 8.75585 -0.000474 -7.4e-5 -0.0011 +In 8.78204 2.92819 8.75585 -7.4e-5 -0.000474 -0.0011 +In 8.78176 8.78176 2.87744 0.001053 0.001053 -0.002002 +In 2.93497 0.00352 11.69507 -0.001589 -0.003259 -0.003404 +In 0.00352 2.93497 11.69507 -0.003259 -0.001589 -0.003404 +In 0.02504 0.02504 2.9118 -0.00118 -0.00118 -0.007624 +In 2.94126 0.01831 5.84747 -0.000553 -0.003039 0.000116 +In 0.01831 2.94126 5.84747 -0.003039 -0.000553 0.000116 +In 2.92126 5.85322 11.6947 0.002455 0.001426 -0.001402 +In 11.70471 5.86035 2.91213 -0.000574 -0.001338 0.000618 +In 5.85322 2.92126 11.6947 0.001426 0.002455 -0.001402 +In 5.86035 11.70471 2.91213 -0.001338 -0.000574 0.000618 +In 2.91577 5.83862 5.84812 -0.002673 0.001466 -0.002736 +In 5.83862 2.91577 5.84812 0.001466 -0.002673 -0.002736 +In 5.83101 5.83101 2.91206 0.001773 0.001773 -0.007563 +In 2.92845 2.92845 8.77471 -0.001545 -0.001545 0.001015 +In 2.929 8.78245 2.94808 -0.000959 -3.5e-5 -0.001445 +In 8.78245 2.929 2.94808 -3.5e-5 -0.000959 -0.001445 +In 2.92855 2.92855 2.90595 -0.002105 -0.002105 -0.004929 +P 8.78347 8.78347 10.66294 0.002827 0.002827 0.001012 +P 10.4559 10.4559 10.39798 -0.001448 -0.001448 -0.005943 +P 10.32249 7.24152 7.1376 0.002333 -0.002313 0.003985 +P 7.24152 10.32249 7.1376 -0.002313 0.002333 0.003985 +P 7.10979 7.10979 10.39573 0.002355 0.002355 -0.006815 +P 1.47386 10.24101 7.27779 0.002289 -0.001132 0.001719 +P 1.46819 7.32806 10.22721 0.004207 0.000167 -0.005082 +P 10.24101 1.47386 7.27779 -0.001132 0.002289 0.001719 +P 10.25682 7.3071 1.44033 0.002408 -0.003261 0.000194 +P 7.32806 1.46819 10.22721 0.000167 0.004207 -0.005082 +P 7.3071 10.25682 1.44033 -0.003261 0.002408 0.000194 +P 10.25105 10.25105 4.33413 -0.001148 -0.001148 0.003021 +P 10.23571 4.38792 10.22744 0.000261 -0.002975 -0.00259 +P 4.38792 10.23571 10.22744 -0.002975 0.000261 -0.00259 +P 7.31262 7.31262 4.33421 0.000814 0.000814 0.002853 +P 7.32282 4.38273 7.2782 0.003371 -0.000515 0.003755 +P 4.38273 7.32282 7.2782 -0.000515 0.003371 0.003755 +P 1.478 1.478 10.23745 -0.00365 -0.00365 -0.000722 +P 1.51282 10.26191 1.49597 0.000672 -0.001381 0.002041 +P 10.26191 1.51282 1.49597 -0.001381 0.000672 0.002041 +P 1.48329 7.29557 4.36775 0.000634 0.00016 0.005127 +P 1.45484 4.4019 7.33085 0.002561 -0.003662 0.000699 +P 7.29557 1.48329 4.36775 0.00016 0.000634 0.005127 +P 4.4019 1.45484 7.33085 -0.003662 0.002561 0.000699 +P 7.30186 4.34389 1.49582 0.000873 -0.000564 0.001078 +P 4.34389 7.30186 1.49582 -0.000564 0.000873 0.001078 +P 10.26906 4.37448 4.36787 -0.000651 -0.000194 0.005268 +P 4.37448 10.26906 4.36787 -0.000194 -0.000651 0.005268 +P 4.37848 4.37848 10.23746 0.004191 0.004191 0.001999 +P 1.47765 1.47765 4.38917 -0.001358 -0.001358 0.003342 +P 1.46325 4.39331 1.45087 -0.000196 0.001516 -0.002307 +P 4.39331 1.46325 1.45087 0.001516 -0.000196 -0.002307 +P 4.37866 4.37866 4.38977 0.003505 0.003505 0.004006 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.18960109 stress="-1.04107 2.57758 0.11073 2.57758 -1.04107 0.11073 0.11073 0.11073 3.27002" pbc="T T T" +In 8.78054 8.78054 8.25299 0.000599 0.000599 0.010094 +In 0.06168 0.06168 8.71142 -0.020403 -0.020403 0.003829 +In 0.07605 8.79762 0.05755 -0.02664 -0.009951 -0.032362 +In 8.79762 0.07605 0.05755 -0.009951 -0.02664 -0.032362 +In 0.0619 8.80294 5.74183 -0.021708 0.000327 0.064867 +In 11.67613 5.88511 8.79702 0.015315 -0.014893 -0.026354 +In 8.80294 0.0619 5.74183 0.000327 -0.021708 0.064867 +In 8.76435 5.77884 0.05641 0.016998 0.042757 -0.04948 +In 5.88511 11.67613 8.79702 -0.014893 0.015315 -0.026354 +In 5.77884 8.76435 0.05641 0.042757 0.016998 -0.04948 +In 8.75821 5.79371 5.74338 -0.016117 0.049377 0.077973 +In 5.79371 8.75821 5.74338 0.049377 -0.016117 0.077973 +In 5.79381 5.79381 8.71174 0.038212 0.038212 0.004097 +In 2.92878 8.78482 8.75997 -0.010134 -0.006601 -0.017819 +In 8.78482 2.92878 8.75997 -0.006601 -0.010134 -0.017819 +In 8.781 8.781 2.89557 -0.000317 -0.000317 -0.078793 +In 2.92948 0.00276 11.69979 0.022734 0.003257 -0.029209 +In 0.00276 2.92948 11.69979 0.003257 0.022734 -0.029209 +In 0.01694 0.01694 2.9244 0.026818 0.026818 -0.069072 +In 2.94071 0.01442 5.83146 -0.018016 0.044443 0.089999 +In 0.01442 2.94071 5.83146 0.044443 -0.018016 0.089999 +In 2.91656 5.8546 11.69713 -0.019503 -0.014262 -0.014917 +In 11.70232 5.86169 2.92374 0.028366 0.022398 -0.093744 +In 5.8546 2.91656 11.69713 -0.014262 -0.019503 -0.014917 +In 5.86169 11.70232 2.92374 0.022398 0.028366 -0.093744 +In 2.9181 5.84435 5.84412 -0.028199 -0.038734 0.005457 +In 5.84435 2.9181 5.84412 -0.038734 -0.028199 0.005457 +In 5.83666 5.83666 2.92545 -0.030525 -0.030525 -0.044365 +In 2.93791 2.93791 8.75746 -0.040946 -0.040946 -0.045363 +In 2.94636 8.77895 2.94281 -0.080595 0.006165 -0.040808 +In 8.77895 2.94636 2.94281 0.006165 -0.080595 -0.040808 +In 2.93086 2.93086 2.90371 -0.005497 -0.005497 -0.032256 +P 8.78082 8.78082 10.63587 -0.002078 -0.002078 -0.010195 +P 10.46024 10.46024 10.41055 -0.017246 -0.017246 -0.002676 +P 10.32476 7.23597 7.11042 0.008468 0.01272 0.044702 +P 7.23597 10.32476 7.11042 0.01272 0.008468 0.044702 +P 7.10054 7.10054 10.41031 0.03567 0.03567 -0.003226 +P 1.47773 10.2418 7.27373 -0.014398 0.006016 0.010879 +P 1.46318 7.33494 10.23171 0.003498 -0.0056 0.00997 +P 10.2418 1.47773 7.27373 0.006016 -0.014398 0.010879 +P 10.25265 7.30789 1.45447 0.002236 0.006422 -0.045356 +P 7.33494 1.46318 10.23171 -0.0056 0.003498 0.00997 +P 7.30789 10.25265 1.45447 0.006422 0.002236 -0.045356 +P 10.25021 10.25021 4.33895 -0.010001 -0.010001 0.04611 +P 10.22901 4.39144 10.23479 0.027605 -0.011612 0.026729 +P 4.39144 10.22901 10.23479 -0.011612 0.027605 0.026729 +P 7.3108 7.3108 4.33835 0.015666 0.015666 0.044618 +P 7.32351 4.38008 7.27806 0.00546 0.01561 0.021562 +P 4.38008 7.32351 7.27806 0.01561 0.00546 0.021562 +P 1.49071 1.49071 10.23089 -0.039967 -0.039967 0.028447 +P 1.52115 10.26195 1.51862 -0.04338 0.037487 -0.1036 +P 10.26195 1.52115 1.51862 0.037487 -0.04338 -0.1036 +P 1.50037 7.29959 4.34653 -0.061244 -0.0392 0.119355 +P 1.44331 4.41106 7.32265 0.026561 -0.0218 0.012965 +P 7.29959 1.50037 4.34653 -0.0392 -0.061244 0.119355 +P 4.41106 1.44331 7.32265 -0.0218 0.026561 0.012965 +P 7.29064 4.34126 1.51026 -0.025086 0.040792 -0.10496 +P 4.34126 7.29064 1.51026 0.040792 -0.025086 -0.10496 +P 10.26781 4.36553 4.35154 0.029953 0.068115 0.100849 +P 4.36553 10.26781 4.35154 0.068115 0.029953 0.100849 +P 4.37293 4.37293 10.24105 0.034158 0.034158 0.017217 +P 1.47537 1.47537 4.37843 0.030232 0.030232 0.05415 +P 1.45735 4.39713 1.45687 0.013725 -0.018942 -0.028717 +P 4.39713 1.45735 1.45687 -0.018942 0.013725 -0.028717 +P 4.38147 4.38147 4.38447 -0.024565 -0.024565 0.081413 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2198852 stress="-1.18456 2.02334 0.02501 2.02334 -1.18456 0.02501 0.02501 0.02501 3.10967" pbc="T T T" +In 8.78165 8.78165 8.28361 -0.002679 -0.002679 -0.003172 +In 0.057 0.057 8.70694 -0.002095 -0.002095 0.00306 +In 0.07185 8.79023 0.03585 0.004127 0.000451 -0.002507 +In 8.79023 0.07185 0.03585 0.000451 0.004127 -0.002507 +In 0.04427 8.80563 5.75881 -0.000109 0.001815 0.002036 +In 11.68946 5.87416 8.79244 0.002074 -0.002135 0.002215 +In 8.80563 0.04427 5.75881 0.001815 -0.000109 0.002036 +In 8.7732 5.78532 0.03534 0.000366 -0.003061 -0.004392 +In 5.87416 11.68946 8.79244 -0.002135 0.002074 0.002215 +In 5.78532 8.7732 0.03534 -0.003061 0.000366 -0.004392 +In 8.75795 5.81234 5.75914 0.000303 -0.000713 0.00117 +In 5.81234 8.75795 5.75914 -0.000713 0.000303 0.00117 +In 5.79959 5.79959 8.70766 0.001012 0.001012 0.00263 +In 2.92823 8.78202 8.75544 -7.0e-5 0.000294 -0.000556 +In 8.78202 2.92823 8.75544 0.000294 -7.0e-5 -0.000556 +In 8.78185 8.78185 2.8765 0.001081 0.001081 -0.000267 +In 2.93486 0.00306 11.69528 -0.001588 -0.001304 -0.003544 +In 0.00306 2.93486 11.69528 -0.001304 -0.001588 -0.003544 +In 0.02458 0.02458 2.91118 -0.00016 -0.00016 -0.002553 +In 2.94103 0.01827 5.84738 -0.000661 -0.002321 0.000749 +In 0.01827 2.94103 5.84738 -0.002321 -0.000661 0.000749 +In 2.92148 5.85354 11.6951 0.001618 0.00138 -0.0021 +In 11.70463 5.86015 2.91225 0.000135 -0.001375 0.002496 +In 5.85354 2.92148 11.6951 0.00138 0.001618 -0.0021 +In 5.86015 11.70463 2.91225 -0.001375 0.000135 0.002496 +In 2.91584 5.83861 5.84778 -0.000522 0.000534 0.000355 +In 5.83861 2.91584 5.84778 0.000534 -0.000522 0.000355 +In 5.83171 5.83171 2.91158 -0.000378 -0.000378 -0.003314 +In 2.92851 2.92851 8.77512 -0.001222 -0.001222 0.004194 +In 2.92895 8.78219 2.94848 -0.000538 0.000677 0.000119 +In 8.78219 2.92895 2.94848 0.000677 -0.000538 0.000119 +In 2.92836 2.92836 2.90556 -0.000304 -0.000304 -0.00077 +P 8.78382 8.78382 10.66476 0.003684 0.003684 0.011835 +P 10.45598 10.45598 10.39795 -0.000863 -0.000863 -0.003773 +P 10.3222 7.2417 7.13829 -0.000239 0.000182 0.005391 +P 7.2417 10.3222 7.13829 0.000182 -0.000239 0.005391 +P 7.10971 7.10971 10.39536 0.002071 0.002071 -0.006534 +P 1.4739 10.24075 7.27741 0.000152 0.000546 0.003577 +P 1.46871 7.32784 10.22684 0.002775 -0.000158 -0.004625 +P 10.24075 1.4739 7.27741 0.000546 0.000152 0.003577 +P 10.25727 7.30666 1.44006 0.001065 -0.001039 -0.000302 +P 7.32784 1.46871 10.22684 -0.000158 0.002775 -0.004625 +P 7.30666 10.25727 1.44006 -0.001039 0.001065 -0.000302 +P 10.25078 10.25078 4.33423 -0.000616 -0.000616 -0.000935 +P 10.236 4.38755 10.22711 -0.000124 -0.002062 -0.00385 +P 4.38755 10.236 10.22711 -0.002062 -0.000124 -0.00385 +P 7.31305 7.31305 4.33424 0.000668 0.000668 -0.000472 +P 7.32314 4.38281 7.2778 0.000113 -0.000289 0.004398 +P 4.38281 7.32314 7.2778 -0.000289 0.000113 0.004398 +P 1.47775 1.47775 10.238 -0.002099 -0.002099 -0.002585 +P 1.51286 10.26156 1.49623 0.001051 -0.001921 0.001083 +P 10.26156 1.51286 1.49623 -0.001921 0.001051 0.001083 +P 1.48316 7.29533 4.36829 -0.000858 0.001044 0.000449 +P 1.4553 4.4014 7.33046 0.001302 -0.001658 0.002413 +P 7.29533 1.48316 4.36829 0.001044 -0.000858 0.000449 +P 4.4014 1.4553 7.33046 -0.001658 0.001302 0.002413 +P 7.30221 4.34411 1.49598 0.002185 -0.000699 -0.000372 +P 4.34411 7.30221 1.49598 -0.000699 0.002185 -0.000372 +P 10.26907 4.37441 4.36833 -0.000918 -0.000214 0.001714 +P 4.37441 10.26907 4.36833 -0.000214 -0.000918 0.001714 +P 4.37882 4.37882 10.23832 0.001323 0.001323 -0.002923 +P 1.47724 1.47724 4.38916 -0.000295 -0.000295 -0.001381 +P 1.46303 4.39353 1.45065 0.000864 -0.000471 -0.00131 +P 4.39353 1.46303 1.45065 -0.000471 0.000864 -0.00131 +P 4.37916 4.37916 4.38966 0.000866 0.000866 -0.002258 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21995164 stress="-1.19315 1.99698 0.02591 1.99698 -1.19315 0.02591 0.02591 0.02591 3.1198" pbc="T T T" +In 8.78133 8.78133 8.28545 -0.003007 -0.003007 -0.014975 +In 0.05718 0.05718 8.70674 -0.003057 -0.003057 0.002346 +In 0.07222 8.79008 0.03565 0.003168 0.00045 -0.002844 +In 8.79008 0.07222 0.03565 0.00045 0.003168 -0.002844 +In 0.04404 8.80551 5.75876 -0.000821 0.001539 0.003888 +In 11.68974 5.87392 8.79222 0.002301 -0.002234 0.001634 +In 8.80551 0.04404 5.75876 0.001539 -0.000821 0.003888 +In 8.77347 5.78513 0.03498 -0.000575 -0.00205 -0.004348 +In 5.87392 11.68974 8.79222 -0.002234 0.002301 0.001634 +In 5.78513 8.77347 0.03498 -0.00205 -0.000575 -0.004348 +In 8.75804 5.81256 5.75901 0.000905 -7.5e-5 0.003053 +In 5.81256 8.75804 5.75901 -7.5e-5 0.000905 0.003053 +In 5.79935 5.79935 8.70739 0.002034 0.002034 0.002414 +In 2.92826 8.78201 8.75518 0.000215 0.000517 -0.000353 +In 8.78201 2.92826 8.75518 0.000517 0.000215 -0.000353 +In 8.78191 8.78191 2.87592 0.001089 0.001089 0.00056 +In 2.9348 0.00277 11.69541 -0.00156 -0.000157 -0.0034 +In 0.00277 2.9348 11.69541 -0.000157 -0.00156 -0.0034 +In 0.0243 0.0243 2.91079 0.000343 0.000343 0.000666 +In 2.94089 0.01825 5.84732 -0.00079 -0.001765 0.001102 +In 0.01825 2.94089 5.84732 -0.001765 -0.00079 0.001102 +In 2.92162 5.85374 11.69535 0.00108 0.001428 -0.002303 +In 11.70458 5.86003 2.91233 0.000569 -0.001417 0.003689 +In 5.85374 2.92162 11.69535 0.001428 0.00108 -0.002303 +In 5.86003 11.70458 2.91233 -0.001417 0.000569 0.003689 +In 2.91587 5.8386 5.84757 0.000963 -0.000109 0.002257 +In 5.8386 2.91587 5.84757 -0.000109 0.000963 0.002257 +In 5.83214 5.83214 2.91128 -0.001538 -0.001538 -0.000549 +In 2.92854 2.92854 8.77538 -0.000946 -0.000946 0.006278 +In 2.92892 8.78203 2.94873 -0.000265 0.001025 0.001309 +In 8.78203 2.92892 2.94873 0.001025 -0.000265 0.001309 +In 2.92824 2.92824 2.90532 0.000826 0.000826 0.001867 +P 8.78404 8.78404 10.6659 0.004233 0.004233 0.018545 +P 10.45603 10.45603 10.39794 -0.000494 -0.000494 -0.002431 +P 10.32202 7.24182 7.13872 -0.001837 0.001713 0.006282 +P 7.24182 10.32202 7.13872 0.001713 -0.001837 0.006282 +P 7.10966 7.10966 10.39513 0.001885 0.001885 -0.006381 +P 1.47392 10.24059 7.27717 -0.001172 0.001588 0.004729 +P 1.46904 7.32771 10.22661 0.001885 -0.000358 -0.004328 +P 10.24059 1.47392 7.27717 0.001588 -0.001172 0.004729 +P 10.25756 7.30639 1.43988 0.000225 0.000346 -0.000613 +P 7.32771 1.46904 10.22661 -0.000358 0.001885 -0.004328 +P 7.30639 10.25756 1.43988 0.000346 0.000225 -0.000613 +P 10.25061 10.25061 4.3343 -0.00029 -0.00029 -0.003426 +P 10.23618 4.38732 10.22691 -0.00037 -0.0015 -0.004622 +P 4.38732 10.23618 10.22691 -0.0015 -0.00037 -0.004622 +P 7.31333 7.31333 4.33427 0.000575 0.000575 -0.002568 +P 7.32334 4.38286 7.27755 -0.001919 -0.000162 0.004802 +P 4.38286 7.32334 7.27755 -0.000162 -0.001919 0.004802 +P 1.47759 1.47759 10.23834 -0.001138 -0.001138 -0.003769 +P 1.51288 10.26133 1.49639 0.001276 -0.002268 0.000463 +P 10.26133 1.51288 1.49639 -0.002268 0.001276 0.000463 +P 1.48308 7.29518 4.36862 -0.001788 0.001586 -0.002469 +P 1.45558 4.40108 7.33022 0.000502 -0.000403 0.003504 +P 7.29518 1.48308 4.36862 0.001586 -0.001788 -0.002469 +P 4.40108 1.45558 7.33022 -0.000403 0.000502 0.003504 +P 7.30242 4.34424 1.49607 0.002992 -0.00079 -0.001293 +P 4.34424 7.30242 1.49607 -0.00079 0.002992 -0.001293 +P 10.26908 4.37437 4.36862 -0.00109 -0.000228 -0.000502 +P 4.37437 10.26908 4.36862 -0.000228 -0.00109 -0.000502 +P 4.37903 4.37903 10.23886 -0.000465 -0.000465 -0.006003 +P 1.47698 1.47698 4.38914 0.000367 0.000367 -0.004342 +P 1.46289 4.39366 1.45051 0.001525 -0.001726 -0.000674 +P 4.39366 1.46289 1.45051 -0.001726 0.001525 -0.000674 +P 4.37947 4.37947 4.38959 -0.000786 -0.000786 -0.006161 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22016313 stress="-1.19906 1.9787 0.03508 1.9787 -1.19906 0.03507 0.03508 0.03507 3.0717" pbc="T T T" +In 8.78068 8.78068 8.28657 -0.003892 -0.003892 0.005447 +In 0.05715 0.05715 8.70667 -0.002898 -0.002898 0.000343 +In 0.07295 8.78991 0.03515 0.000559 -0.000862 -0.00252 +In 8.78991 0.07295 0.03515 -0.000862 0.000559 -0.00252 +In 0.04369 8.80549 5.75902 -0.0014 0.000869 0.004061 +In 11.69028 5.87343 8.79207 0.001394 -0.001128 0.000594 +In 8.80549 0.04369 5.75902 0.000869 -0.0014 0.004061 +In 8.77377 5.78471 0.03417 -0.000733 0.001689 -0.003454 +In 5.87343 11.69028 8.79207 -0.001128 0.001394 0.000594 +In 5.78471 8.77377 0.03417 0.001689 -0.000733 -0.003454 +In 8.75823 5.81283 5.75909 -0.000198 0.000756 0.004333 +In 5.81283 8.75823 5.75909 0.000756 -0.000198 0.004333 +In 5.7992 5.7992 8.70726 0.002162 0.002162 0.00118 +In 2.92831 8.78203 8.75481 0.000159 0.00028 -0.000788 +In 8.78203 2.92831 8.75481 0.00028 0.000159 -0.000788 +In 8.78207 8.78207 2.87522 0.000109 0.000109 -0.000283 +In 2.93458 0.00238 11.6953 -0.000695 0.001356 -0.001148 +In 0.00238 2.93458 11.6953 0.001356 -0.000695 -0.001148 +In 0.02396 0.02396 2.91034 0.000848 0.000848 0.00229 +In 2.94064 0.01807 5.84734 -0.000895 0.000717 0.001019 +In 0.01807 2.94064 5.84734 0.000717 -0.000895 0.001019 +In 2.92189 5.85412 11.69548 0.000255 -9.4e-5 -0.001787 +In 11.70457 5.85975 2.91274 0.000408 -0.000823 0.000726 +In 5.85412 2.92189 11.69548 -9.4e-5 0.000255 -0.001787 +In 5.85975 11.70457 2.91274 -0.000823 0.000408 0.000726 +In 2.916 5.83859 5.84748 0.001872 -0.000708 0.002249 +In 5.83859 2.916 5.84748 -0.000708 0.001872 0.002249 +In 5.83257 5.83257 2.91085 -0.001483 -0.001483 0.000722 +In 2.92851 2.92851 8.77621 -0.000656 -0.000656 0.004354 +In 2.92885 8.78191 2.94916 0.000407 0.000567 0.001827 +In 8.78191 2.92885 2.94916 0.000567 0.000407 0.001827 +In 2.92816 2.92816 2.90516 0.001335 0.001335 0.001872 +P 8.78466 8.78466 10.66887 0.005322 0.005322 -0.002552 +P 10.45606 10.45606 10.39771 -0.002019 -0.002019 0.002293 +P 10.32164 7.24211 7.13978 0.000955 -0.001065 0.003174 +P 7.24211 10.32164 7.13978 -0.001065 0.000955 0.003174 +P 7.10975 7.10975 10.39431 0.003946 0.003946 -0.004764 +P 1.47385 10.24052 7.27726 -0.002588 0.001846 0.003535 +P 1.46961 7.32751 10.22596 -5.4e-5 -0.000349 -0.001661 +P 10.24052 1.47385 7.27726 0.001846 -0.002588 0.003535 +P 10.25793 7.30607 1.43961 0.00019 0.000332 -0.001343 +P 7.32751 1.46961 10.22596 -0.000349 -5.4e-5 -0.001661 +P 7.30607 10.25793 1.43961 0.000332 0.00019 -0.001343 +P 10.25036 10.25036 4.3341 0.000843 0.000843 -0.00221 +P 10.23638 4.3869 10.22627 0.000246 -0.000412 -0.002996 +P 4.3869 10.23638 10.22627 -0.000412 0.000246 -0.002996 +P 7.31372 7.31372 4.33408 -0.000368 -0.000368 -0.002105 +P 7.32344 4.38291 7.27762 -0.002911 0.000821 0.002025 +P 4.38291 7.32344 7.27762 0.000821 -0.002911 0.002025 +P 1.4773 1.4773 10.23847 -0.001289 -0.001289 -0.002549 +P 1.51301 10.26086 1.49663 0.000741 8.0e-6 -0.001333 +P 10.26086 1.51301 1.49663 8.0e-6 0.000741 -0.001333 +P 1.48283 7.29512 4.36886 -0.001448 0.00147 -0.001032 +P 1.45599 4.40065 7.3302 -0.000323 -0.000241 0.002002 +P 7.29512 1.48283 4.36886 0.00147 -0.001448 -0.001032 +P 4.40065 1.45599 7.3302 -0.000241 -0.000323 0.002002 +P 7.30294 4.34435 1.49609 0.002054 -0.000197 -0.00206 +P 4.34435 7.30294 1.49609 -0.000197 0.002054 -0.00206 +P 10.26901 4.3743 4.36896 -0.000875 -0.000415 -0.000535 +P 4.3743 10.26901 4.36896 -0.000415 -0.000875 -0.000535 +P 4.37927 4.37927 10.23907 -0.001466 -0.001466 -0.00465 +P 1.47669 1.47669 4.38877 0.001008 0.001008 -0.003279 +P 1.46284 4.3937 1.45028 0.001016 -0.001938 -0.000683 +P 4.3937 1.46284 1.45028 -0.001938 0.001016 -0.000683 +P 4.37981 4.37981 4.389 -0.002116 -0.002116 -0.004515 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22023009 stress="-1.20169 1.96916 0.03965 1.96916 -1.20169 0.03965 0.03965 0.03965 3.04658" pbc="T T T" +In 8.78033 8.78033 8.28716 -0.00488 -0.00488 0.0169 +In 0.05713 0.05713 8.70663 -0.00281 -0.00281 -0.000716 +In 0.07334 8.78982 0.03489 -0.00027 -0.001677 -0.002712 +In 8.78982 0.07334 0.03489 -0.001677 -0.00027 -0.002712 +In 0.0435 8.80548 5.75915 -0.002032 0.000487 0.004428 +In 11.69056 5.87317 8.79199 0.001357 -0.000927 -0.0001 +In 8.80548 0.0435 5.75915 0.000487 -0.002032 0.004428 +In 8.77393 5.78449 0.03374 -0.000553 0.003407 -0.003556 +In 5.87317 11.69056 8.79199 -0.000927 0.001357 -0.0001 +In 5.78449 8.77393 0.03374 0.003407 -0.000553 -0.003556 +In 8.75833 5.81298 5.75913 -0.000582 0.001471 0.005118 +In 5.81298 8.75833 5.75913 0.001471 -0.000582 0.005118 +In 5.79912 5.79912 8.70718 0.002092 0.002092 0.00045 +In 2.92834 8.78205 8.75462 0.000201 0.000187 -0.001398 +In 8.78205 2.92834 8.75462 0.000187 0.000201 -0.001398 +In 8.78216 8.78216 2.87485 -0.000247 -0.000247 -0.001341 +In 2.93447 0.00218 11.69525 -0.00041 0.001842 -0.0 +In 0.00218 2.93447 11.69525 0.001842 -0.00041 -0.0 +In 0.02378 0.02378 2.9101 0.000858 0.000858 0.002845 +In 2.94051 0.01798 5.84735 -0.001156 0.001882 0.001003 +In 0.01798 2.94051 5.84735 0.001882 -0.001156 0.001003 +In 2.92203 5.85432 11.69555 5.2e-5 -0.00059 -0.001369 +In 11.70456 5.85961 2.91296 0.000345 -0.000809 -0.000383 +In 5.85432 2.92203 11.69555 -0.00059 5.2e-5 -0.001369 +In 5.85961 11.70456 2.91296 -0.000809 0.000345 -0.000383 +In 2.91607 5.83858 5.84743 0.002539 -0.001014 0.002114 +In 5.83858 2.91607 5.84743 -0.001014 0.002539 0.002114 +In 5.8328 5.8328 2.91062 -0.001102 -0.001102 0.001087 +In 2.9285 2.9285 8.77666 -0.00051 -0.00051 0.003932 +In 2.92882 8.78185 2.94938 0.000719 0.000237 0.002476 +In 8.78185 2.92882 2.94938 0.000237 0.000719 0.002476 +In 2.92811 2.92811 2.90508 0.001478 0.001478 0.00164 +P 8.785 8.785 10.67046 0.005985 0.005985 -0.013731 +P 10.45607 10.45607 10.39759 -0.00263 -0.00263 0.004705 +P 10.32144 7.24226 7.14034 0.00242 -0.002566 0.001555 +P 7.24226 10.32144 7.14034 -0.002566 0.00242 0.001555 +P 7.1098 7.1098 10.39387 0.004817 0.004817 -0.004095 +P 1.47381 10.24047 7.2773 -0.003328 0.001997 0.002943 +P 1.46991 7.3274 10.22561 -0.001055 -0.000302 -0.000204 +P 10.24047 1.47381 7.2773 0.001997 -0.003328 0.002943 +P 10.25814 7.3059 1.43947 0.000158 0.000362 -0.001723 +P 7.3274 1.46991 10.22561 -0.000302 -0.001055 -0.000204 +P 7.3059 10.25814 1.43947 0.000362 0.000158 -0.001723 +P 10.25023 10.25023 4.33399 0.001453 0.001453 -0.001553 +P 10.23649 4.38668 10.22593 0.000558 0.000173 -0.002095 +P 4.38668 10.23649 10.22593 0.000173 0.000558 -0.002095 +P 7.31393 7.31393 4.33399 -0.000865 -0.000865 -0.001847 +P 7.3235 4.38293 7.27766 -0.003423 0.001347 0.000623 +P 4.38293 7.3235 7.27766 0.001347 -0.003423 0.000623 +P 1.47714 1.47714 10.23854 -0.001328 -0.001328 -0.001905 +P 1.51308 10.2606 1.49677 0.000441 0.001207 -0.002313 +P 10.2606 1.51308 1.49677 0.001207 0.000441 -0.002313 +P 1.4827 7.29508 4.36898 -0.001232 0.00139 -0.000236 +P 1.45621 4.40042 7.33019 -0.000776 -0.000102 0.001322 +P 7.29508 1.4827 4.36898 0.00139 -0.001232 -0.000236 +P 4.40042 1.45621 7.33019 -0.000102 -0.000776 0.001322 +P 7.30322 4.34441 1.4961 0.001551 0.000138 -0.002488 +P 4.34441 7.30322 1.4961 0.000138 0.001551 -0.002488 +P 10.26897 4.37426 4.36913 -0.000731 -0.000508 -0.000508 +P 4.37426 10.26897 4.36913 -0.000508 -0.000731 -0.000508 +P 4.37939 4.37939 10.23917 -0.002007 -0.002007 -0.003943 +P 1.47653 1.47653 4.38858 0.001363 0.001363 -0.002671 +P 1.46281 4.39372 1.45015 0.000776 -0.002057 -0.000593 +P 4.39372 1.46281 1.45015 -0.002057 0.000776 -0.000593 +P 4.37998 4.37998 4.38868 -0.002811 -0.002811 -0.003566 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22039501 stress="-1.21391 2.00192 0.06706 2.00192 -1.21391 0.06707 0.06706 0.06707 3.0579" pbc="T T T" +In 8.7793 8.7793 8.28969 -0.006563 -0.006563 -0.001082 +In 0.05685 0.05685 8.70651 -0.002829 -0.002829 0.001673 +In 0.07397 8.78952 0.0342 -0.00046 -0.001932 0.001517 +In 8.78952 0.07397 0.0342 -0.001932 -0.00046 0.001517 +In 0.04299 8.80551 5.75978 -0.002239 -0.000167 0.001985 +In 11.69117 5.87265 8.79185 0.000285 -5.8e-5 -0.000872 +In 8.80551 0.04299 5.75978 -0.000167 -0.002239 0.001985 +In 8.77414 5.78442 0.03269 0.000443 0.004484 -0.001297 +In 5.87265 11.69117 8.79185 -5.8e-5 0.000285 -0.000872 +In 5.78442 8.77414 0.03269 0.004484 0.000443 -0.001297 +In 8.75845 5.81335 5.75967 -0.000782 0.001597 0.002627 +In 5.81335 8.75845 5.75967 0.001597 -0.000782 0.002627 +In 5.79918 5.79918 8.7071 0.000956 0.000956 0.002245 +In 2.9284 8.78208 8.75417 -0.00016 -0.000562 -0.00145 +In 8.78208 2.9284 8.75417 -0.000562 -0.00016 -0.00145 +In 8.78228 8.78228 2.8741 -0.000604 -0.000604 -0.001787 +In 2.93424 0.002 11.69515 0.000515 0.001827 0.000876 +In 0.002 2.93424 11.69515 0.001827 0.000515 0.000876 +In 0.02356 0.02356 2.90996 0.001258 0.001258 0.000142 +In 2.94018 0.01799 5.84746 -0.000992 0.0026 3.3e-5 +In 0.01799 2.94018 5.84746 0.0026 -0.000992 3.3e-5 +In 2.92227 5.85459 11.69555 -0.000354 -0.002163 -0.000251 +In 11.70457 5.85929 2.91328 0.000102 -0.000286 -0.003576 +In 5.85459 2.92227 11.69555 -0.002163 -0.000354 -0.000251 +In 5.85929 11.70457 2.91328 -0.000286 0.000102 -0.003576 +In 2.91641 5.83847 5.84754 0.000389 -0.001554 -0.000689 +In 5.83847 2.91641 5.84754 -0.001554 0.000389 -0.000689 +In 5.83308 5.83308 2.91033 -0.0009 -0.0009 -0.00088 +In 2.92843 2.92843 8.77777 -0.001489 -0.001489 -0.002046 +In 2.92883 8.78177 2.94999 1.9e-5 0.000201 -0.000564 +In 8.78177 2.92883 2.94999 0.000201 1.9e-5 -0.000564 +In 2.92817 2.92817 2.90508 0.00011 0.00011 -0.001705 +P 8.78609 8.78609 10.67186 0.008412 0.008412 -0.001502 +P 10.45585 10.45585 10.39782 0.000187 0.000187 0.007236 +P 10.32132 7.24229 7.14143 -0.000778 6.2e-5 0.00139 +P 7.24229 10.32132 7.14143 6.2e-5 -0.000778 0.00139 +P 7.11032 7.11032 10.39277 0.003219 0.003219 -0.00529 +P 1.47345 10.24059 7.27764 -0.001534 0.000556 -0.000658 +P 1.47033 7.3272 10.22501 -0.001135 -0.00032 0.000878 +P 10.24059 1.47345 7.27764 0.000556 -0.001534 -0.000658 +P 10.25849 7.30565 1.43907 9.6e-5 -0.000171 -0.001998 +P 7.3272 1.47033 10.22501 -0.00032 -0.001135 0.000878 +P 7.30565 10.25849 1.43907 -0.000171 9.6e-5 -0.001998 +P 10.25015 10.25015 4.33368 0.000654 0.000654 0.001824 +P 10.23672 4.38632 10.22517 0.000845 0.000818 0.000992 +P 4.38632 10.23672 10.22517 0.000818 0.000845 0.000992 +P 7.31421 7.31421 4.33366 -0.001008 -0.001008 0.001304 +P 7.32328 4.3831 7.27778 -0.001592 0.001137 -0.001565 +P 4.3831 7.32328 7.27778 0.001137 -0.001592 -0.001565 +P 1.47676 1.47676 10.23848 -0.002501 -0.002501 1.8e-5 +P 1.51323 10.26029 1.49677 -0.000627 0.001429 -0.001909 +P 10.26029 1.51323 1.49677 0.001429 -0.000627 -0.001909 +P 1.48237 7.29515 4.36916 -0.000257 -4.4e-5 0.003573 +P 1.4565 4.40002 7.33029 0.000723 -0.00102 -0.000577 +P 7.29515 1.48237 4.36916 -4.4e-5 -0.000257 0.003573 +P 4.40002 1.4565 7.33029 -0.00102 0.000723 -0.000577 +P 7.30382 4.34453 1.49589 -0.000122 0.001437 -0.002417 +P 4.34453 7.30382 1.49589 0.001437 -0.000122 -0.002417 +P 10.26883 4.37416 4.36938 -0.00018 0.000703 0.002651 +P 4.37416 10.26883 4.36938 0.000703 -0.00018 0.002651 +P 4.37942 4.37942 10.239 -0.00033 -0.00033 0.000114 +P 1.47638 1.47638 4.388 0.001716 0.001716 0.000986 +P 1.46283 4.39356 1.4499 0.000575 -0.000342 -0.000309 +P 4.39356 1.46283 1.4499 -0.000342 0.000575 -0.000309 +P 4.38003 4.38003 4.38783 -0.0013 -0.0013 0.001969 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22045305 stress="-1.21869 2.02313 0.08459 2.02313 -1.21869 0.08459 0.08459 0.08459 3.06681" pbc="T T T" +In 8.77862 8.77862 8.29136 -0.007832 -0.007832 -0.013028 +In 0.05666 0.05666 8.70643 -0.002802 -0.002802 0.003328 +In 0.07438 8.78932 0.03375 -0.000407 -0.002126 0.004236 +In 8.78932 0.07438 0.03375 -0.002126 -0.000407 0.004236 +In 0.04266 8.80552 5.7602 -0.002458 -0.000614 0.000416 +In 11.69157 5.87231 8.79175 -0.000333 0.000431 -0.001437 +In 8.80552 0.04266 5.7602 -0.000614 -0.002458 0.000416 +In 8.77429 5.78438 0.032 0.001182 0.00509 5.6e-5 +In 5.87231 11.69157 8.79175 0.000431 -0.000333 -0.001437 +In 5.78438 8.77429 0.032 0.00509 0.001182 5.6e-5 +In 8.75853 5.8136 5.76003 -0.000837 0.001761 0.000986 +In 5.8136 8.75853 5.76003 0.001761 -0.000837 0.000986 +In 5.79922 5.79922 8.70705 0.000168 0.000168 0.003502 +In 2.92845 8.78211 8.75387 -0.000385 -0.001049 -0.001539 +In 8.78211 2.92845 8.75387 -0.001049 -0.000385 -0.001539 +In 8.78236 8.78236 2.87361 -0.000802 -0.000802 -0.002214 +In 2.93409 0.00189 11.69509 0.001083 0.001738 0.001476 +In 0.00189 2.93409 11.69509 0.001738 0.001083 0.001476 +In 0.02341 0.02341 2.90987 0.001459 0.001459 -0.001731 +In 2.93996 0.018 5.84753 -0.000921 0.003026 -0.000615 +In 0.018 2.93996 5.84753 0.003026 -0.000921 -0.000615 +In 2.92243 5.85478 11.69554 -0.00055 -0.003111 0.000563 +In 11.70459 5.85908 2.9135 -4.9e-5 5.0e-6 -0.005589 +In 5.85478 2.92243 11.69554 -0.003111 -0.00055 0.000563 +In 5.85908 11.70459 2.9135 5.0e-6 -4.9e-5 -0.005589 +In 2.91664 5.8384 5.84762 -0.001023 -0.001907 -0.002591 +In 5.8384 2.91664 5.84762 -0.001907 -0.001023 -0.002591 +In 5.83327 5.83327 2.91014 -0.000675 -0.000675 -0.002263 +In 2.92838 2.92838 8.7785 -0.002141 -0.002141 -0.005846 +In 2.92883 8.78171 2.95039 -0.000465 0.000151 -0.002481 +In 8.78171 2.92883 2.95039 0.000151 -0.000465 -0.002481 +In 2.92821 2.92821 2.90509 -0.00084 -0.00084 -0.003964 +P 8.78682 8.78682 10.6728 0.010094 0.010094 0.00645 +P 10.45571 10.45571 10.39797 0.002196 0.002196 0.008822 +P 10.32124 7.24231 7.14215 -0.002892 0.001734 0.001289 +P 7.24231 10.32124 7.14215 0.001734 -0.002892 0.001289 +P 7.11066 7.11066 10.39204 0.001988 0.001988 -0.006233 +P 1.47321 10.24066 7.27787 -0.000344 -0.000401 -0.003016 +P 1.4706 7.32706 10.22462 -0.001185 -0.000299 0.001621 +P 10.24066 1.47321 7.27787 -0.000401 -0.000344 -0.003016 +P 10.25872 7.30548 1.43881 2.9e-5 -0.000496 -0.002185 +P 7.32706 1.4706 10.22462 -0.000299 -0.001185 0.001621 +P 7.30548 10.25872 1.43881 -0.000496 2.9e-5 -0.002185 +P 10.25009 10.25009 4.33347 0.000137 0.000137 0.004074 +P 10.23687 4.38608 10.22467 0.001014 0.001255 0.003047 +P 4.38608 10.23687 10.22467 0.001255 0.001014 0.003047 +P 7.31439 7.31439 4.33344 -0.001118 -0.001118 0.003401 +P 7.32313 4.38321 7.27786 -0.000371 0.000999 -0.002967 +P 4.38321 7.32313 7.27786 0.000999 -0.000371 -0.002967 +P 1.47651 1.47651 10.23844 -0.00324 -0.00324 0.001281 +P 1.51334 10.26009 1.49678 -0.001345 0.001587 -0.001682 +P 10.26009 1.51334 1.49678 0.001587 -0.001345 -0.001682 +P 1.48215 7.2952 4.36928 0.000425 -0.001005 0.006095 +P 1.4567 4.39976 7.33035 0.001687 -0.001585 -0.001729 +P 7.2952 1.48215 4.36928 -0.001005 0.000425 0.006095 +P 4.39976 1.4567 7.33035 -0.001585 0.001687 -0.001729 +P 7.30422 4.3446 1.49575 -0.001272 0.002297 -0.0024 +P 4.3446 7.30422 1.49575 0.002297 -0.001272 -0.0024 +P 10.26875 4.37409 4.36955 0.0002 0.001491 0.00475 +P 4.37409 10.26875 4.36955 0.001491 0.0002 0.00475 +P 4.37944 4.37944 10.23888 0.000764 0.000764 0.002783 +P 1.47629 1.47629 4.38762 0.001955 0.001955 0.003458 +P 1.46285 4.39346 1.44972 0.000452 0.000787 -6.2e-5 +P 4.39346 1.46285 1.44972 0.000787 0.000452 -6.2e-5 +P 4.38006 4.38006 4.38727 -0.000303 -0.000303 0.005698 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22059573 stress="-1.22056 2.01635 0.10999 2.01635 -1.22056 0.10999 0.10999 0.10999 3.05376" pbc="T T T" +In 8.77742 8.77742 8.29254 -0.010454 -0.010454 -0.010911 +In 0.0563 0.0563 8.70652 -0.002939 -0.002939 0.002608 +In 0.07483 8.78898 0.03346 0.000773 -0.002064 0.005806 +In 8.78898 0.07483 0.03346 -0.002064 0.000773 0.005806 +In 0.04215 8.80551 5.76069 -0.001992 -0.001014 -0.000921 +In 11.692 5.87195 8.79157 -0.000718 0.000235 -0.001379 +In 8.80551 0.04215 5.76069 -0.001014 -0.001992 -0.000921 +In 8.77451 5.78461 0.03122 0.000747 0.004877 -0.000329 +In 5.87195 11.692 8.79157 0.000235 -0.000718 -0.001379 +In 5.78461 8.77451 0.03122 0.004877 0.000747 -0.000329 +In 8.75857 5.81398 5.76049 -0.000534 0.001215 -0.000986 +In 5.81398 8.75857 5.76049 0.001215 -0.000534 -0.000986 +In 5.79927 5.79927 8.70718 -0.001229 -0.001229 0.002968 +In 2.92847 8.78208 8.75345 7.4e-5 -0.001056 -0.001044 +In 8.78208 2.92847 8.75345 -0.001056 7.4e-5 -0.001044 +In 8.78241 8.78241 2.87293 -0.000793 -0.000793 -0.000593 +In 2.93398 0.00185 11.69509 0.001398 0.001058 0.001143 +In 0.00185 2.93398 11.69509 0.001058 0.001398 0.001143 +In 0.02332 0.02332 2.90967 0.001348 0.001348 -0.001464 +In 2.93967 0.01818 5.84757 -0.000268 0.001961 -0.00091 +In 0.01818 2.93967 5.84757 0.001961 -0.000268 -0.00091 +In 2.92258 5.85482 11.69557 -0.00033 -0.002532 0.000757 +In 11.7046 5.85884 2.91344 -0.000257 0.000498 -0.003582 +In 5.85482 2.92258 11.69557 -0.002532 -0.00033 0.000757 +In 5.85884 11.7046 2.91344 0.000498 -0.000257 -0.003582 +In 2.91684 5.83821 5.84756 -0.001675 -0.001626 -0.002713 +In 5.83821 2.91684 5.84756 -0.001626 -0.001675 -0.002713 +In 5.83344 5.83344 2.9098 -0.000719 -0.000719 -0.001638 +In 2.9282 2.9282 8.779 -0.00221 -0.00221 -0.005725 +In 2.92881 8.78165 2.95071 -0.000391 0.000116 -0.002542 +In 8.78165 2.92881 2.95071 0.000116 -0.000391 -0.002542 +In 2.92821 2.92821 2.90488 -0.00083 -0.00083 -0.003655 +P 8.7882 8.7882 10.6742 0.013259 0.013259 0.003758 +P 10.45567 10.45567 10.39863 0.003696 0.003696 0.011604 +P 10.32099 7.24242 7.14304 -0.002859 0.000963 2.4e-5 +P 7.24242 10.32099 7.14304 0.000963 -0.002859 2.4e-5 +P 7.11116 7.11116 10.39088 0.001961 0.001961 -0.007503 +P 1.47292 10.24072 7.27796 0.00057 -0.000823 -0.003916 +P 1.47085 7.32689 10.22426 -0.000674 -0.000288 0.001945 +P 10.24072 1.47292 7.27796 -0.000823 0.00057 -0.003916 +P 10.25899 7.30526 1.43839 -0.000304 -0.000168 -0.000596 +P 7.32689 1.47085 10.22426 -0.000288 -0.000674 0.001945 +P 7.30526 10.25899 1.43839 -0.000168 -0.000304 -0.000596 +P 10.25004 10.25004 4.33345 -0.000602 -0.000602 0.003024 +P 10.2371 4.38588 10.22427 0.000513 0.001006 0.003841 +P 4.38588 10.2371 10.22427 0.001006 0.000513 0.003841 +P 7.31453 7.31453 4.33338 -0.000699 -0.000699 0.002962 +P 7.32294 4.38339 7.27779 -3.0e-5 0.000217 -0.002881 +P 4.38339 7.32294 7.27779 0.000217 -3.0e-5 -0.002881 +P 1.47604 1.47604 10.23847 -0.002525 -0.002525 0.001945 +P 1.51338 10.25994 1.4967 -0.000897 0.001115 -0.000114 +P 10.25994 1.51338 1.4967 0.001115 -0.000897 -0.000114 +P 1.48192 7.2952 4.36976 -2.2e-5 -0.001609 0.004454 +P 1.45701 4.39938 7.33034 0.001383 -0.000717 -0.002394 +P 7.2952 1.48192 4.36976 -0.001609 -2.2e-5 0.004454 +P 4.39938 1.45701 7.33034 -0.000717 0.001383 -0.002394 +P 7.30461 4.34481 1.49546 -0.001476 0.002346 -0.002173 +P 4.34481 7.30461 1.49546 0.002346 -0.001476 -0.002173 +P 10.26866 4.37409 4.37 0.000867 0.001914 0.004053 +P 4.37409 10.26866 4.37 0.001914 0.000867 0.004053 +P 4.3795 4.3795 10.2389 -0.000426 -0.000426 0.003145 +P 1.47629 1.47629 4.38738 0.001516 0.001516 0.002864 +P 1.46289 4.39338 1.44953 0.000351 0.001313 0.000309 +P 4.39338 1.46289 1.44953 0.001313 0.000351 0.000309 +P 4.38008 4.38008 4.38694 0.000459 0.000459 0.004909 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22100009 stress="-1.22604 1.99971 0.18691 1.99971 -1.22604 0.18691 0.18691 0.18691 3.01259" pbc="T T T" +In 8.77383 8.77383 8.29609 -0.016804 -0.016804 -0.004976 +In 0.0552 0.0552 8.70678 -0.002798 -0.002798 0.000405 +In 0.07617 8.78795 0.03261 0.003696 -0.001286 0.010824 +In 8.78795 0.07617 0.03261 -0.001286 0.003696 0.010824 +In 0.04062 8.80546 5.76218 5.0e-5 -0.002238 -0.005578 +In 11.69331 5.87085 8.79101 -0.002529 0.000128 -0.000956 +In 8.80546 0.04062 5.76218 -0.002238 5.0e-5 -0.005578 +In 8.7752 5.78531 0.02887 -0.000931 0.003707 -0.000429 +In 5.87085 11.69331 8.79101 0.000128 -0.002529 -0.000956 +In 5.78531 8.7752 0.02887 0.003707 -0.000931 -0.000429 +In 8.7587 5.81511 5.76186 0.000294 -0.001005 -0.007594 +In 5.81511 8.7587 5.76186 -0.001005 0.000294 -0.007594 +In 5.79943 5.79943 8.70757 -0.005554 -0.005554 0.001054 +In 2.92856 8.782 8.75218 0.001369 -0.00102 0.001121 +In 8.782 2.92856 8.75218 -0.00102 0.001369 0.001121 +In 8.78255 8.78255 2.87088 -0.000822 -0.000822 0.00513 +In 2.93364 0.00174 11.69512 0.002535 -0.000896 7.3e-5 +In 0.00174 2.93364 11.69512 -0.000896 0.002535 7.3e-5 +In 0.02306 0.02306 2.90907 0.001088 0.001088 -0.000281 +In 2.93878 0.01871 5.84771 0.002116 -0.001589 -0.001851 +In 0.01871 2.93878 5.84771 -0.001589 0.002116 -0.001851 +In 2.92303 5.85493 11.69565 2.6e-5 -0.000872 0.001273 +In 11.70462 5.85812 2.91325 -0.000881 0.002349 0.00266 +In 5.85493 2.92303 11.69565 -0.000872 2.6e-5 0.001273 +In 5.85812 11.70462 2.91325 0.002349 -0.000881 0.00266 +In 2.91745 5.83766 5.84738 -0.003957 -0.000529 -0.002989 +In 5.83766 2.91745 5.84738 -0.000529 -0.003957 -0.002989 +In 5.83397 5.83397 2.90878 -0.001185 -0.001185 0.000876 +In 2.92769 2.92769 8.78053 -0.002199 -0.002199 -0.005997 +In 2.92875 8.78149 2.95166 -0.00014 3.7e-5 -0.003313 +In 8.78149 2.92875 2.95166 3.7e-5 -0.00014 -0.003313 +In 2.9282 2.9282 2.90424 -0.000785 -0.000785 -0.00237 +P 8.79234 8.79234 10.67843 0.02256 0.02256 -0.00444 +P 10.45554 10.45554 10.40059 0.008361 0.008361 0.019717 +P 10.32025 7.24276 7.14569 -0.002814 -0.001302 -0.003816 +P 7.24276 10.32025 7.14569 -0.001302 -0.002814 -0.003816 +P 7.11265 7.11265 10.38738 0.001786 0.001786 -0.011656 +P 1.47205 10.24091 7.27824 0.003288 -0.002135 -0.006639 +P 1.47159 7.32637 10.22317 0.000808 -0.000292 0.002891 +P 10.24091 1.47205 7.27824 -0.002135 0.003288 -0.006639 +P 10.25978 7.30461 1.43714 -0.001332 0.00079 0.004124 +P 7.32637 1.47159 10.22317 -0.000292 0.000808 0.002891 +P 7.30461 10.25978 1.43714 0.00079 -0.001332 0.004124 +P 10.24987 10.24987 4.33341 -0.002848 -0.002848 -0.00014 +P 10.23778 4.38529 10.22306 -0.001023 0.000264 0.006211 +P 4.38529 10.23778 10.22306 0.000264 -0.001023 0.006211 +P 7.31496 7.31496 4.33319 0.000518 0.000518 0.001641 +P 7.32239 4.38392 7.27758 0.000995 -0.002155 -0.002643 +P 4.38392 7.32239 7.27758 -0.002155 0.000995 -0.002643 +P 1.47465 1.47465 10.23855 -0.000362 -0.000362 0.003891 +P 1.51351 10.2595 1.49644 0.000401 -0.00034 0.004553 +P 10.2595 1.51351 1.49644 -0.00034 0.000401 0.004553 +P 1.48124 7.29519 4.37117 -0.001367 -0.003479 -0.000539 +P 1.45794 4.39822 7.33028 0.000452 0.001843 -0.004443 +P 7.29519 1.48124 4.37117 -0.003479 -0.001367 -0.000539 +P 4.39822 1.45794 7.33028 0.001843 0.000452 -0.004443 +P 7.30576 4.34544 1.4946 -0.002165 0.002458 -0.001507 +P 4.34544 7.30576 1.4946 0.002458 -0.002165 -0.001507 +P 10.26839 4.37409 4.37134 0.002849 0.00316 0.001867 +P 4.37409 10.26839 4.37134 0.00316 0.002849 0.001867 +P 4.37969 4.37969 10.23895 -0.004053 -0.004053 0.004178 +P 1.47629 1.47629 4.38667 0.000175 0.000175 0.001084 +P 1.46302 4.39316 1.44893 2.1e-5 0.002851 0.001361 +P 4.39316 1.46302 1.44893 0.002851 2.1e-5 0.001361 +P 4.38013 4.38013 4.38596 0.002714 0.002714 0.002565 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22168228 stress="-1.22733 1.9707 0.34047 1.9707 -1.22733 0.34047 0.34047 0.34047 2.92668" pbc="T T T" +In 8.76663 8.76663 8.30318 -0.031779 -0.031779 0.010233 +In 0.05301 0.05301 8.70732 -0.003203 -0.003203 -0.003463 +In 0.07885 8.7859 0.03091 0.010796 -0.00043 0.020248 +In 8.7859 0.07885 0.03091 -0.00043 0.010796 0.020248 +In 0.03755 8.80538 5.76515 0.003378 -0.004755 -0.01389 +In 11.69591 5.86866 8.78989 -0.005241 -0.000718 -0.000678 +In 8.80538 0.03755 5.76515 -0.004755 0.003378 -0.01389 +In 8.77656 5.7867 0.02418 -0.0037 0.001767 -0.001857 +In 5.86866 11.69591 8.78989 -0.000718 -0.005241 -0.000678 +In 5.7867 8.77656 0.02418 0.001767 -0.0037 -0.001857 +In 8.75895 5.81738 5.7646 0.002112 -0.004475 -0.019475 +In 5.81738 8.75895 5.7646 -0.004475 0.002112 -0.019475 +In 5.79975 5.79975 8.70836 -0.014119 -0.014119 -0.001922 +In 2.92872 8.78183 8.74965 0.004061 -0.001021 0.004135 +In 8.78183 2.92872 8.74965 -0.001021 0.004061 0.004135 +In 8.78284 8.78284 2.8668 -0.000795 -0.000795 0.015511 +In 2.93297 0.00152 11.69517 0.004288 -0.00488 -0.002119 +In 0.00152 2.93297 11.69517 -0.00488 0.004288 -0.002119 +In 0.02253 0.02253 2.90787 0.000323 0.000323 0.001449 +In 2.93701 0.01978 5.84798 0.006193 -0.008204 -0.003572 +In 0.01978 2.93701 5.84798 -0.008204 0.006193 -0.003572 +In 2.92394 5.85517 11.6958 0.00132 0.002532 0.002252 +In 11.70468 5.85669 2.91288 -0.002047 0.005333 0.014951 +In 5.85517 2.92394 11.6958 0.002532 0.00132 0.002252 +In 5.85669 11.70468 2.91288 0.005333 -0.002047 0.014951 +In 2.91866 5.83655 5.84704 -0.008046 0.001328 -0.003594 +In 5.83655 2.91866 5.84704 0.001328 -0.008046 -0.003594 +In 5.83501 5.83501 2.90675 -0.001495 -0.001495 0.00488 +In 2.92666 2.92666 8.78357 -0.00246 -0.00246 -0.005328 +In 2.92863 8.78115 2.95357 0.000288 -0.000186 -0.003786 +In 8.78115 2.92863 2.95357 -0.000186 0.000288 -0.003786 +In 2.92819 2.92819 2.90297 -0.000672 -0.000672 -0.000263 +P 8.80061 8.80061 10.68687 0.040612 0.040612 -0.021491 +P 10.45529 10.45529 10.40451 0.018778 0.018778 0.035568 +P 10.31876 7.24345 7.15101 -0.002597 -0.005575 -0.011182 +P 7.24345 10.31876 7.15101 -0.005575 -0.002597 -0.011182 +P 7.11563 7.11563 10.38037 0.001074 0.001074 -0.021462 +P 1.47031 10.24129 7.27878 0.008722 -0.004792 -0.01206 +P 1.47306 7.32534 10.22101 0.00384 -0.000269 0.004804 +P 10.24129 1.47031 7.27878 -0.004792 0.008722 -0.01206 +P 10.26138 7.30332 1.43464 -0.00338 0.002715 0.013456 +P 7.32534 1.47306 10.22101 -0.000269 0.00384 0.004804 +P 7.30332 10.26138 1.43464 0.002715 -0.00338 0.013456 +P 10.24953 10.24953 4.33332 -0.007291 -0.007291 -0.006403 +P 10.23914 4.38409 10.22064 -0.004109 -0.001172 0.01099 +P 4.38409 10.23914 10.22064 -0.001172 -0.004109 0.01099 +P 7.31583 7.31583 4.33283 0.002981 0.002981 -0.000973 +P 7.32127 4.385 7.27714 0.003096 -0.006818 -0.00216 +P 4.385 7.32127 7.27714 -0.006818 0.003096 -0.00216 +P 1.47187 1.47187 10.23871 0.004087 0.004087 0.007799 +P 1.51377 10.25861 1.49593 0.003001 -0.00328 0.013898 +P 10.25861 1.51377 1.49593 -0.00328 0.003001 0.013898 +P 1.47988 7.29518 4.374 -0.003948 -0.007194 -0.010506 +P 1.45982 4.39592 7.33016 -0.001327 0.00693 -0.008505 +P 7.29518 1.47988 4.374 -0.007194 -0.003948 -0.010506 +P 4.39592 1.45982 7.33016 0.00693 -0.001327 -0.008505 +P 7.30806 4.3467 1.49286 -0.003492 0.002776 -0.000237 +P 4.3467 7.30806 1.49286 0.002776 -0.003492 -0.000237 +P 10.26785 4.37409 4.37403 0.006846 0.005663 -0.002505 +P 4.37409 10.26785 4.37403 0.005663 0.006846 -0.002505 +P 4.38006 4.38006 10.23907 -0.011468 -0.011468 0.006172 +P 1.47629 1.47629 4.38523 -0.002478 -0.002478 -0.002465 +P 1.46327 4.39272 1.44774 -0.000636 0.005973 0.003526 +P 4.39272 1.46327 1.44774 0.005973 -0.000636 0.003526 +P 4.38023 4.38023 4.38401 0.007241 0.007241 -0.002104 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22252278 stress="-1.21179 1.93085 0.64755 1.93085 -1.21179 0.64756 0.64755 0.64756 2.71834" pbc="T T T" +In 8.75224 8.75224 8.31736 -0.06188 -0.06188 0.046163 +In 0.04863 0.04863 8.70838 -0.003437 -0.003437 -0.010477 +In 0.08422 8.78179 0.02751 0.025217 0.002364 0.03993 +In 8.78179 0.08422 0.02751 0.002364 0.025217 0.03993 +In 0.03141 8.8052 5.77109 0.010152 -0.010168 -0.030403 +In 11.70113 5.86428 8.78766 -0.011488 -0.001571 -0.000514 +In 8.8052 0.03141 5.77109 -0.010168 0.010152 -0.030403 +In 8.77928 5.78948 0.0148 -0.009358 -0.002741 -0.002999 +In 5.86428 11.70113 8.78766 -0.001571 -0.011488 -0.000514 +In 5.78948 8.77928 0.0148 -0.002741 -0.009358 -0.002999 +In 8.75946 5.82192 5.77009 0.005661 -0.011751 -0.043432 +In 5.82192 8.75946 5.77009 -0.011751 0.005661 -0.043432 +In 5.80038 5.80038 8.70994 -0.031883 -0.031883 -0.006299 +In 2.92905 8.78149 8.74459 0.009357 -0.000987 0.010445 +In 8.78149 2.92905 8.74459 -0.000987 0.009357 0.010445 +In 8.78342 8.78342 2.85863 -0.000831 -0.000831 0.037187 +In 2.93163 0.00108 11.69527 0.007898 -0.012437 -0.006766 +In 0.00108 2.93163 11.69527 -0.012437 0.007898 -0.006766 +In 0.02148 0.02148 2.90546 -0.001084 -0.001084 0.005386 +In 2.93346 0.0219 5.84853 0.014718 -0.021706 -0.006997 +In 0.0219 2.93346 5.84853 -0.021706 0.014718 -0.006997 +In 2.92575 5.85563 11.69612 0.003709 0.008854 0.00386 +In 11.7048 5.85382 2.91214 -0.004194 0.011277 0.039516 +In 5.85563 2.92575 11.69612 0.008854 0.003709 0.00386 +In 5.85382 11.7048 2.91214 0.011277 -0.004194 0.039516 +In 2.92109 5.83433 5.84634 -0.01657 0.005371 -0.004715 +In 5.83433 2.92109 5.84634 0.005371 -0.01657 -0.004715 +In 5.83711 5.83711 2.90269 -0.002368 -0.002368 0.013639 +In 2.92459 2.92459 8.78967 -0.002866 -0.002866 -0.003831 +In 2.92839 8.78049 2.95739 0.001122 -0.000396 -0.005458 +In 8.78049 2.92839 2.95739 -0.000396 0.001122 -0.005458 +In 2.92816 2.92816 2.90043 -0.000475 -0.000475 0.004192 +P 8.81715 8.81715 10.70377 0.073323 0.073323 -0.058654 +P 10.45479 10.45479 10.41236 0.044107 0.044107 0.065424 +P 10.31577 7.24482 7.16164 -0.001599 -0.013001 -0.025013 +P 7.24482 10.31577 7.16164 -0.013001 -0.001599 -0.025013 +P 7.1216 7.1216 10.36636 -0.001781 -0.001781 -0.046422 +P 1.46683 10.24204 7.27987 0.019696 -0.010285 -0.023041 +P 1.47602 7.32329 10.21669 0.009943 -0.000224 0.008633 +P 10.24204 1.46683 7.27987 -0.010285 0.019696 -0.023041 +P 10.26456 7.30072 1.42963 -0.007635 0.006556 0.031666 +P 7.32329 1.47602 10.21669 -0.000224 0.009943 0.008633 +P 7.30072 10.26456 1.42963 0.006556 -0.007635 0.031666 +P 10.24886 10.24886 4.33314 -0.016113 -0.016113 -0.01896 +P 10.24187 4.38169 10.21581 -0.010564 -0.004018 0.020687 +P 4.38169 10.24187 10.21581 -0.004018 -0.010564 0.020687 +P 7.31756 7.31756 4.33209 0.007797 0.007797 -0.006264 +P 7.31904 4.38715 7.27628 0.007335 -0.016075 -0.001354 +P 4.38715 7.31904 7.27628 -0.016075 0.007335 -0.001354 +P 1.4663 1.4663 10.23904 0.013371 0.013371 0.015364 +P 1.51429 10.25684 1.49491 0.008034 -0.009408 0.032514 +P 10.25684 1.51429 1.49491 -0.009408 0.008034 0.032514 +P 1.47716 7.29515 4.37966 -0.008897 -0.014706 -0.03072 +P 1.46356 4.39132 7.32993 -0.004777 0.016953 -0.016693 +P 7.29515 1.47716 4.37966 -0.014706 -0.008897 -0.03072 +P 4.39132 1.46356 7.32993 0.016953 -0.004777 -0.016693 +P 7.31266 4.34921 1.48939 -0.006085 0.003487 0.001984 +P 4.34921 7.31266 1.48939 0.003487 -0.006085 0.001984 +P 10.26677 4.3741 4.37941 0.014858 0.010681 -0.011459 +P 4.3741 10.26677 4.37941 0.010681 0.014858 -0.011459 +P 4.38081 4.38081 10.2393 -0.027131 -0.027131 0.009644 +P 1.4763 1.4763 4.38235 -0.007819 -0.007819 -0.009669 +P 1.46377 4.39183 1.44537 -0.002066 0.012299 0.00786 +P 4.39183 1.46377 1.44537 0.012299 -0.002066 0.00786 +P 4.38043 4.38043 4.3801 0.01624 0.01624 -0.011484 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.19607629 stress="-1.0499 1.875 -0.16703 1.875 -1.0499 -0.16703 -0.16703 -0.16703 3.21966" pbc="T T T" +In 8.7805 8.7805 8.25159 0.001628 0.001628 0.04245 +In 0.06171 0.06171 8.71174 -0.028746 -0.028746 -0.001456 +In 0.07587 8.798 0.05784 -0.032821 -0.021417 -0.050531 +In 8.798 0.07587 0.05784 -0.021417 -0.032821 -0.050531 +In 0.06208 8.80253 5.74221 -0.033679 0.00907 0.081163 +In 11.6764 5.88483 8.79648 0.015448 -0.014649 -0.024906 +In 8.80253 0.06208 5.74221 0.00907 -0.033679 0.081163 +In 8.76424 5.77945 0.05628 0.025947 0.046025 -0.065171 +In 5.88483 11.6764 8.79648 -0.014649 0.015448 -0.024906 +In 5.77945 8.76424 0.05628 0.046025 0.025947 -0.065171 +In 8.75856 5.79421 5.74434 -0.030216 0.057563 0.087337 +In 5.79421 8.75856 5.74434 0.057563 -0.030216 0.087337 +In 5.79442 5.79442 8.71217 0.039802 0.039802 -0.003615 +In 2.92803 8.78424 8.75912 0.001316 0.002955 -0.00703 +In 8.78424 2.92803 8.75912 0.002955 0.001316 -0.00703 +In 8.78114 8.78114 2.89195 -0.003162 -0.003162 -0.03294 +In 2.92978 0.00263 11.69946 0.025009 0.007314 -0.033161 +In 0.00263 2.92978 11.69946 0.007314 0.025009 -0.033161 +In 0.01824 0.01824 2.91915 0.011381 0.011381 0.012028 +In 2.93977 0.01585 5.83333 -0.004801 0.030798 0.084526 +In 0.01585 2.93977 5.83333 0.030798 -0.004801 0.084526 +In 2.9159 5.85436 11.69762 -0.013156 -0.014535 -0.03084 +In 11.70284 5.86219 2.91971 0.027624 0.019946 -0.044533 +In 5.85436 2.9159 11.69762 -0.014535 -0.013156 -0.03084 +In 5.86219 11.70284 2.91971 0.019946 0.027624 -0.044533 +In 2.91593 5.84242 5.84181 0.005231 -0.014462 0.054721 +In 5.84242 2.91593 5.84181 -0.014462 0.005231 0.054721 +In 5.8353 5.8353 2.9206 -0.015311 -0.015311 0.039093 +In 2.93362 2.93362 8.75262 0.02599 0.02599 0.031974 +In 2.93908 8.77847 2.93803 0.033273 0.009064 0.038977 +In 8.77847 2.93908 2.93803 0.009064 0.033273 0.038977 +In 2.9299 2.9299 2.90099 0.011531 0.011531 0.011827 +P 8.78089 8.78089 10.63678 -0.004186 -0.004186 -0.031979 +P 10.45979 10.45979 10.41054 -0.014527 -0.014527 -0.003531 +P 10.3243 7.23623 7.1109 0.021134 0.012294 0.051581 +P 7.23623 10.3243 7.1109 0.012294 0.021134 0.051581 +P 7.1008 7.1008 10.41021 0.043635 0.043635 -0.002488 +P 1.47771 10.2418 7.27367 -0.019397 0.008124 0.016268 +P 1.46358 7.33474 10.23157 -0.003481 -0.003481 0.016556 +P 10.2418 1.47771 7.27367 0.008124 -0.019397 0.016268 +P 10.25247 7.3078 1.45422 0.006813 0.010738 -0.057255 +P 7.33474 1.46358 10.23157 -0.003481 -0.003481 0.016556 +P 7.3078 10.25247 1.45422 0.010738 0.006813 -0.057255 +P 10.24859 10.24859 4.34273 0.017911 0.017911 -0.013643 +P 10.2302 4.39136 10.2358 0.013101 -0.013937 0.015894 +P 4.39136 10.2302 10.2358 -0.013937 0.013101 0.015894 +P 7.31232 7.31232 4.34191 -0.008374 -0.008374 -0.011208 +P 7.32499 4.3816 7.27961 -0.022265 -0.008985 -0.00134 +P 4.3816 7.32499 7.27961 -0.008985 -0.022265 -0.00134 +P 1.48995 1.48995 10.2308 -0.038857 -0.038857 0.040789 +P 1.52061 10.26177 1.51757 -0.048977 0.056119 -0.121462 +P 10.26177 1.52061 1.51757 0.056119 -0.048977 -0.121462 +P 1.49917 7.29861 4.35192 -0.059407 -0.03271 0.05128 +P 1.44459 4.41 7.32267 0.00969 -0.007555 0.017128 +P 7.29861 1.49917 4.35192 -0.03271 -0.059407 0.05128 +P 4.41 1.44459 7.32267 -0.007555 0.00969 0.017128 +P 7.28758 4.34502 1.5061 0.027535 -0.021547 -0.060393 +P 4.34502 7.28758 1.5061 -0.021547 0.027535 -0.060393 +P 10.27108 4.37124 4.35879 -0.015462 -0.017919 -0.00483 +P 4.37124 10.27108 4.35879 -0.017919 -0.015462 -0.00483 +P 4.37736 4.37736 10.24474 -0.038558 -0.038558 -0.045902 +P 1.47698 1.47698 4.38161 0.009019 0.009019 0.008273 +P 1.45782 4.39693 1.45659 0.009133 -0.02188 -0.033493 +P 4.39693 1.45782 1.45659 -0.02188 0.009133 -0.033493 +P 4.38101 4.38101 4.38989 -0.023697 -0.023697 -0.000647 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2218095 stress="-1.09847 1.93073 1.24587 1.93073 -1.09847 1.24587 1.24587 1.24587 2.17811" pbc="T T T" +In 8.72346 8.72346 8.34572 -0.123669 -0.123669 0.138961 +In 0.03987 0.03987 8.71052 -0.004401 -0.004401 -0.020916 +In 0.09496 8.77359 0.02071 0.058037 0.009666 0.080982 +In 8.77359 0.09496 0.02071 0.009666 0.058037 0.080982 +In 0.01913 8.80485 5.78298 0.022285 -0.022315 -0.061421 +In 0.00404 5.85552 8.7832 -0.024156 -0.003008 -0.003306 +In 8.80485 0.01913 5.78298 -0.022315 0.022285 -0.061421 +In 8.78474 5.79504 -0.00397 -0.020673 -0.012396 -0.004703 +In 5.85552 0.00404 8.7832 -0.003008 -0.024156 -0.003306 +In 5.79504 8.78474 -0.00397 -0.012396 -0.020673 -0.004703 +In 8.76048 5.831 5.78106 0.01235 -0.025228 -0.08904 +In 5.831 8.76048 5.78106 -0.025228 0.01235 -0.08904 +In 5.80165 5.80165 8.71308 -0.068734 -0.068734 -0.00671 +In 2.92971 8.78082 8.73446 0.019782 -0.001024 0.021451 +In 8.78082 2.92971 8.73446 -0.001024 0.019782 0.021451 +In 8.78457 8.78457 2.84229 -0.001126 -0.001126 0.079569 +In 2.92894 0.00021 11.69547 0.014067 -0.026471 -0.016976 +In 0.00021 2.92894 11.69547 -0.026471 0.014067 -0.016976 +In 0.01937 0.01937 2.90066 -0.00421 -0.00421 0.013489 +In 2.92636 0.02616 5.84964 0.031327 -0.048359 -0.012993 +In 0.02616 2.92636 5.84964 -0.048359 0.031327 -0.012993 +In 2.92937 5.85656 11.69674 0.009333 0.020113 0.006055 +In 11.70503 5.84809 2.91065 -0.007401 0.021244 0.088363 +In 5.85656 2.92937 11.69674 0.020113 0.009333 0.006055 +In 5.84809 11.70503 2.91065 0.021244 -0.007401 0.088363 +In 2.92594 5.8299 5.84496 -0.033383 0.013413 -0.006597 +In 5.8299 2.92594 5.84496 0.013413 -0.033383 -0.006597 +In 5.8413 5.8413 2.89456 -0.003367 -0.003367 0.030733 +In 2.92046 2.92046 8.80185 -0.003793 -0.003793 0.001627 +In 2.92791 8.77915 2.96502 0.002545 -0.000541 -0.008234 +In 8.77915 2.92791 2.96502 -0.000541 0.002545 -0.008234 +In 2.92811 2.92811 2.89535 -0.000135 -0.000135 0.012828 +P 8.85023 8.85023 10.73755 0.12089 0.12089 -0.144175 +P 10.45379 10.45379 10.42807 0.116239 0.116239 0.118059 +P 10.30981 7.24756 7.18291 0.003165 -0.023013 -0.048966 +P 7.24756 10.30981 7.18291 -0.023013 0.003165 -0.048966 +P 7.13353 7.13353 10.33835 -0.014358 -0.014358 -0.112903 +P 1.45987 10.24354 7.28206 0.042085 -0.02197 -0.045291 +P 1.48192 7.31917 10.20804 0.022412 -9.7e-5 0.016592 +P 10.24354 1.45987 7.28206 -0.02197 0.042085 -0.045291 +P 10.27094 7.29553 1.41961 -0.017016 0.014578 0.066025 +P 7.31917 1.48192 10.20804 -9.7e-5 0.022412 0.016592 +P 7.29553 10.27094 1.41961 0.014578 -0.017016 0.066025 +P 10.24751 10.24751 4.33278 -0.033418 -0.033418 -0.043803 +P 10.24733 4.3769 10.20616 -0.024415 -0.009578 0.040906 +P 4.3769 10.24733 10.20616 -0.009578 -0.024415 0.040906 +P 7.32102 7.32102 4.33063 0.017039 0.017039 -0.016801 +P 7.31457 4.39145 7.27455 0.016031 -0.034327 -0.000202 +P 4.39145 7.31457 7.27455 -0.034327 0.016031 -0.000202 +P 1.45517 1.45517 10.23969 0.033826 0.033826 0.029921 +P 1.51532 10.25331 1.49287 0.017364 -0.022606 0.069447 +P 10.25331 1.51532 1.49287 -0.022606 0.017364 0.069447 +P 1.47173 7.29509 4.39099 -0.017852 -0.029886 -0.071955 +P 1.47106 4.38211 7.32947 -0.011105 0.036278 -0.032857 +P 7.29509 1.47173 4.39099 -0.029886 -0.017852 -0.071955 +P 4.38211 1.47106 7.32947 0.036278 -0.011105 -0.032857 +P 7.32187 4.35424 1.48245 -0.010906 0.005219 0.005535 +P 4.35424 7.32187 1.48245 0.005219 -0.010906 0.005535 +P 10.26462 4.37411 4.39016 0.030918 0.020819 -0.030019 +P 4.37411 10.26462 4.39016 0.020819 0.030918 -0.030019 +P 4.38231 4.38231 10.23976 -0.061373 -0.061373 0.014885 +P 1.47631 1.47631 4.3766 -0.018601 -0.018601 -0.024151 +P 1.46477 4.39006 1.44062 -0.005363 0.025246 0.016906 +P 4.39006 1.46477 1.44062 0.025246 -0.005363 0.016906 +P 4.38083 4.38083 4.37227 0.034007 0.034007 -0.030015 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22246372 stress="-1.15141 1.91775 1.03177 1.91775 -1.15141 1.03177 1.03177 1.03177 2.39391" pbc="T T T" +In 8.73393 8.73393 8.3354 -0.100315 -0.100315 0.101115 +In 0.04305 0.04305 8.70974 -0.004134 -0.004134 -0.01758 +In 0.09106 8.77657 0.02318 0.045782 0.006593 0.065667 +In 8.77657 0.09106 0.02318 0.006593 0.045782 0.065667 +In 0.0236 8.80498 5.77865 0.017839 -0.017764 -0.050147 +In 0.00025 5.85871 8.78482 -0.019202 -0.002775 -0.0019 +In 8.80498 0.0236 5.77865 -0.017764 0.017839 -0.050147 +In 8.78275 5.79302 0.00286 -0.016421 -0.008682 -0.004445 +In 5.85871 0.00025 8.78482 -0.002775 -0.019202 -0.0019 +In 5.79302 8.78275 0.00286 -0.008682 -0.016421 -0.004445 +In 8.76011 5.8277 5.77707 0.010036 -0.020272 -0.072468 +In 5.8277 8.76011 5.77707 -0.020272 0.010036 -0.072468 +In 5.80119 5.80119 8.71194 -0.055055 -0.055055 -0.007592 +In 2.92947 8.78106 8.73814 0.016018 -0.001027 0.017495 +In 8.78106 2.92947 8.73814 -0.001027 0.016018 0.017495 +In 8.78415 8.78415 2.84823 -0.001012 -0.001012 0.064098 +In 2.92992 0.00053 11.6954 0.011812 -0.021599 -0.013095 +In 0.00053 2.92992 11.6954 -0.021599 0.011812 -0.013095 +In 0.02013 0.02013 2.90241 -0.003085 -0.003085 0.010406 +In 2.92895 0.02461 5.84923 0.025183 -0.038632 -0.010916 +In 0.02461 2.92895 5.84923 -0.038632 0.025183 -0.010916 +In 2.92806 5.85622 11.69652 0.007292 0.016224 0.005427 +In 11.70495 5.85018 2.91119 -0.006444 0.017701 0.070609 +In 5.85622 2.92806 11.69652 0.016224 0.007292 0.005427 +In 5.85018 11.70495 2.91119 0.017701 -0.006444 0.070609 +In 2.92417 5.83151 5.84546 -0.027175 0.010374 -0.005971 +In 5.83151 2.92417 5.84546 0.010374 -0.027175 -0.005971 +In 5.83978 5.83978 2.89752 -0.003033 -0.003033 0.024453 +In 2.92196 2.92196 8.79742 -0.00351 -0.00351 -0.000557 +In 2.92809 8.77964 2.96224 0.002046 -0.000506 -0.007078 +In 8.77964 2.92809 2.96224 -0.000506 0.002046 -0.007078 +In 2.92813 2.92813 2.8972 -0.000262 -0.000262 0.009596 +P 8.83819 8.83819 10.72526 0.106962 0.106962 -0.111487 +P 10.45416 10.45416 10.42235 0.086294 0.086294 0.100058 +P 10.31198 7.24656 7.17517 0.000934 -0.020216 -0.040751 +P 7.24656 10.31198 7.17517 -0.020216 0.000934 -0.040751 +P 7.12919 7.12919 10.34854 -0.008707 -0.008707 -0.086692 +P 1.4624 10.24299 7.28127 0.033813 -0.017639 -0.0371 +P 1.47978 7.32067 10.21118 0.017832 -0.000172 0.013669 +P 10.24299 1.4624 7.28127 -0.017639 0.033813 -0.0371 +P 10.26862 7.29741 1.42326 -0.01345 0.011557 0.053884 +P 7.32067 1.47978 10.21118 -0.000172 0.017832 0.013669 +P 7.29741 10.26862 1.42326 0.011557 -0.01345 0.053884 +P 10.248 10.248 4.33291 -0.027195 -0.027195 -0.03476 +P 10.24534 4.37865 10.20967 -0.019244 -0.007582 0.033419 +P 4.37865 10.24534 10.20967 -0.007582 -0.019244 0.033419 +P 7.31976 7.31976 4.33116 0.01373 0.01373 -0.012939 +P 7.31619 4.38988 7.27518 0.012821 -0.027704 -0.000504 +P 4.38988 7.31619 7.27518 -0.027704 0.012821 -0.000504 +P 1.45922 1.45922 10.23945 0.026075 0.026075 0.02474 +P 1.51495 10.25459 1.49361 0.014083 -0.017672 0.056088 +P 10.25459 1.51495 1.49361 -0.017672 0.014083 0.056088 +P 1.4737 7.29511 4.38687 -0.014742 -0.024377 -0.056778 +P 1.46833 4.38546 7.32964 -0.008907 0.029341 -0.026962 +P 7.29511 1.4737 4.38687 -0.024377 -0.014742 -0.056778 +P 4.38546 1.46833 7.32964 0.029341 -0.008907 -0.026962 +P 7.31852 4.35241 1.48498 -0.00924 0.00455 0.004378 +P 4.35241 7.31852 1.48498 0.00455 -0.00924 0.004378 +P 10.2654 4.37411 4.38625 0.025063 0.017077 -0.023125 +P 4.37411 10.2654 4.38625 0.017077 0.025063 -0.023125 +P 4.38176 4.38176 10.23959 -0.048525 -0.048525 0.01328 +P 1.4763 1.4763 4.37869 -0.014676 -0.014676 -0.018822 +P 1.46441 4.39071 1.44235 -0.004105 0.020469 0.013585 +P 4.39071 1.46441 1.44235 0.020469 -0.004105 0.013585 +P 4.38068 4.38068 4.37512 0.027561 0.027561 -0.023277 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20520397 stress="-1.06098 1.96077 -0.06919 1.96077 -1.06098 -0.06919 -0.06919 -0.06919 3.27084" pbc="T T T" +In 8.78058 8.78058 8.25345 0.005041 0.005041 0.013657 +In 0.06023 0.06023 8.71174 -0.023182 -0.023182 0.011746 +In 0.07412 8.79698 0.05529 -0.022098 -0.0141 -0.044183 +In 8.79698 0.07412 0.05529 -0.0141 -0.022098 -0.044183 +In 0.06038 8.80291 5.74651 -0.02941 0.013225 0.049609 +In 11.67726 5.884 8.79506 0.016891 -0.016205 0.000148 +In 8.80291 0.06038 5.74651 0.013225 -0.02941 0.049609 +In 8.76555 5.78198 0.05287 0.021755 0.023608 -0.045238 +In 5.884 11.67726 8.79506 -0.016205 0.016891 0.000148 +In 5.78198 8.76555 0.05287 0.023608 0.021755 -0.045238 +In 8.75708 5.79731 5.74909 -0.007222 0.034345 0.048988 +In 5.79731 8.75708 5.74909 0.034345 -0.007222 0.048988 +In 5.79662 5.79662 8.71209 0.025052 0.025052 0.01387 +In 2.92793 8.78425 8.75856 0.0006 0.003531 0.005315 +In 8.78425 2.92793 8.75856 0.003531 0.0006 0.005315 +In 8.781 8.781 2.88939 0.001155 0.001155 -0.015897 +In 2.93114 0.00298 11.69766 0.013716 0.012391 -0.024399 +In 0.00298 2.93114 11.69766 0.012391 0.013716 -0.024399 +In 0.01913 0.01913 2.91854 0.012121 0.012121 0.011299 +In 2.93929 0.01778 5.83815 0.001887 0.010689 0.040711 +In 0.01778 2.93929 5.83815 0.010689 0.001887 0.040711 +In 2.91506 5.85355 11.69614 -0.003063 -0.015472 -0.02716 +In 11.70439 5.86334 2.91646 0.008769 0.000442 -0.022228 +In 5.85355 2.91506 11.69614 -0.015472 -0.003063 -0.02716 +In 5.86334 11.70439 2.91646 0.000442 0.008769 -0.022228 +In 2.91569 5.84121 5.8441 0.004277 -0.008999 0.035718 +In 5.84121 2.91569 5.8441 -0.008999 0.004277 0.035718 +In 5.83419 5.83419 2.92148 -0.013517 -0.013517 0.015354 +In 2.93395 2.93395 8.75313 0.003903 0.003903 0.049024 +In 2.93908 8.77883 2.93892 0.001353 0.013312 0.022987 +In 8.77883 2.93908 2.93892 0.013312 0.001353 0.022987 +In 2.93027 2.93027 2.90097 0.004891 0.004891 0.011492 +P 8.78068 8.78068 10.63533 0.001873 0.001873 0.00559 +P 10.45894 10.45894 10.41036 -0.010498 -0.010498 -0.020385 +P 10.32529 7.23692 7.11368 0.005362 0.010417 0.050796 +P 7.23692 10.32529 7.11368 0.010417 0.005362 0.050796 +P 7.10312 7.10312 10.41006 0.025387 0.025387 -0.024334 +P 1.4767 10.24223 7.27449 -0.012034 0.004646 0.022872 +P 1.4635 7.33451 10.23239 -0.005035 -0.005937 -0.006301 +P 10.24223 1.4767 7.27449 0.004646 -0.012034 0.022872 +P 10.25278 7.30834 1.4512 0.004896 0.00777 -0.040925 +P 7.33451 1.4635 10.23239 -0.005937 -0.005035 -0.006301 +P 7.30834 10.25278 1.4512 0.00777 0.004896 -0.040925 +P 10.24913 10.24913 4.34291 0.010985 0.010985 -0.015084 +P 10.23117 4.39062 10.23686 0.006817 -0.002382 -0.014171 +P 4.39062 10.23117 10.23686 -0.002382 0.006817 -0.014171 +P 7.31225 7.31225 4.34217 -0.005089 -0.005089 -0.015946 +P 7.32419 4.3815 7.2799 -0.018363 -0.00917 0.006257 +P 4.3815 7.32419 7.2799 -0.00917 -0.018363 0.006257 +P 1.48775 1.48775 10.23289 -0.018471 -0.018471 0.002803 +P 1.51795 10.26464 1.51102 -0.018915 0.014261 -0.065781 +P 10.26464 1.51795 1.51102 0.014261 -0.018915 -0.065781 +P 1.49581 7.29668 4.35585 -0.031482 -0.007001 0.027487 +P 1.4454 4.40936 7.32357 0.012297 -0.004962 0.027685 +P 7.29668 1.49581 4.35585 -0.007001 -0.031482 0.027487 +P 4.40936 1.4454 7.32357 -0.004962 0.012297 0.027685 +P 7.28829 4.34479 1.50199 0.027471 -0.013341 -0.032669 +P 4.34479 7.28829 1.50199 -0.013341 0.027471 -0.032669 +P 10.27105 4.37165 4.36025 -0.009008 -0.005173 0.005053 +P 4.37165 10.27105 4.36025 -0.005173 -0.009008 0.005053 +P 4.37641 4.37641 10.24324 -0.019561 -0.019561 -0.04486 +P 1.47782 1.47782 4.38279 0.004282 0.004282 0.008949 +P 1.4584 4.39575 1.45478 0.009679 -0.014942 -0.023647 +P 4.39575 1.4584 1.45478 -0.014942 0.009679 -0.023647 +P 4.37967 4.37967 4.39114 -0.014463 -0.014463 -0.001125 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20973328 stress="-1.05966 2.06422 0.04894 2.06422 -1.05966 0.04894 0.04894 0.04894 3.34201" pbc="T T T" +In 8.78067 8.78067 8.2558 0.009413 0.009413 -0.022266 +In 0.05837 0.05837 8.71174 -0.016764 -0.016764 0.028187 +In 0.07193 8.7957 0.0521 -0.008966 -0.0052 -0.037049 +In 8.7957 0.07193 0.0521 -0.0052 -0.008966 -0.037049 +In 0.05825 8.80338 5.7519 -0.02432 0.018612 0.010823 +In 11.67834 5.88297 8.79328 0.019127 -0.018622 0.030891 +In 8.80338 0.05825 5.7519 0.018612 -0.02432 0.010823 +In 8.7672 5.78515 0.0486 0.017125 -0.004147 -0.021277 +In 5.88297 11.67834 8.79328 -0.018622 0.019127 0.030891 +In 5.78515 8.7672 0.0486 -0.004147 0.017125 -0.021277 +In 8.75522 5.8012 5.75505 0.020605 0.006438 0.00272 +In 5.8012 8.75522 5.75505 0.006438 0.020605 0.00272 +In 5.79939 5.79939 8.71198 0.007077 0.007077 0.035378 +In 2.92779 8.78427 8.75785 -0.000387 0.004238 0.020469 +In 8.78427 2.92779 8.75785 0.004238 -0.000387 0.020469 +In 8.78084 8.78084 2.88618 0.006424 0.006424 0.004708 +In 2.93286 0.00341 11.69541 1.6e-5 0.01894 -0.014003 +In 0.00341 2.93286 11.69541 0.01894 1.6e-5 -0.014003 +In 0.02026 0.02026 2.91777 0.013358 0.013358 0.009916 +In 2.9387 0.0202 5.84419 0.009695 -0.014044 -0.01287 +In 0.0202 2.9387 5.84419 -0.014044 0.009695 -0.01287 +In 2.91401 5.85253 11.69428 0.009428 -0.016842 -0.022975 +In 11.70634 5.86479 2.91237 -0.014013 -0.023235 0.004944 +In 5.85253 2.91401 11.69428 -0.016842 0.009428 -0.022975 +In 5.86479 11.70634 2.91237 -0.023235 -0.014013 0.004944 +In 2.91539 5.83971 5.84698 0.003002 -0.002375 0.012547 +In 5.83971 2.91539 5.84698 -0.002375 0.003002 0.012547 +In 5.8328 5.8328 2.92259 -0.011731 -0.011731 -0.013724 +In 2.93437 2.93437 8.75378 -0.02338 -0.02338 0.070111 +In 2.93909 8.77928 2.94004 -0.036932 0.018247 0.003832 +In 8.77928 2.93909 2.94004 0.018247 -0.036932 0.003832 +In 2.93074 2.93074 2.90093 -0.003208 -0.003208 0.011044 +P 8.78043 8.78043 10.63352 0.009604 0.009604 0.053393 +P 10.45786 10.45786 10.41012 -0.005521 -0.005521 -0.041537 +P 10.32653 7.2378 7.11717 -0.014567 0.007937 0.049848 +P 7.2378 10.32653 7.11717 0.007937 -0.014567 0.049848 +P 7.10603 7.10603 10.40987 0.002334 0.002334 -0.05183 +P 1.47544 10.24276 7.27553 -0.00276 0.000292 0.031104 +P 1.46339 7.33422 10.23343 -0.006991 -0.00903 -0.034963 +P 10.24276 1.47544 7.27553 0.000292 -0.00276 0.031104 +P 10.25316 7.30901 1.44741 0.002428 0.003983 -0.020361 +P 7.33422 1.46339 10.23343 -0.00903 -0.006991 -0.034963 +P 7.30901 10.25316 1.44741 0.003983 0.002428 -0.020361 +P 10.24981 10.24981 4.34314 0.002377 0.002377 -0.016729 +P 10.23237 4.38969 10.23819 -0.001321 0.012249 -0.051936 +P 4.38969 10.23237 10.23819 0.012249 -0.001321 -0.051936 +P 7.31216 7.31216 4.34249 -0.001037 -0.001037 -0.021683 +P 7.32319 4.38136 7.28027 -0.013476 -0.009411 0.015761 +P 4.38136 7.32319 7.28027 -0.009411 -0.013476 0.015761 +P 1.485 1.485 10.23552 0.006702 0.006702 -0.044498 +P 1.51461 10.26823 1.50283 0.017235 -0.036769 0.002843 +P 10.26823 1.51461 1.50283 -0.036769 0.017235 0.002843 +P 1.4916 7.29426 4.36077 0.002768 0.024295 -0.001782 +P 1.44641 4.40856 7.32469 0.015635 -0.001653 0.041036 +P 7.29426 1.4916 4.36077 0.024295 0.002768 -0.001782 +P 4.40856 1.44641 7.32469 -0.001653 0.015635 0.041036 +P 7.28917 4.3445 1.49684 0.027318 -0.003234 0.001824 +P 4.3445 7.28917 1.49684 -0.003234 0.027318 0.001824 +P 10.27101 4.37218 4.36208 -0.001052 0.01034 0.01713 +P 4.37218 10.27101 4.36208 0.01034 -0.001052 0.01713 +P 4.37522 4.37522 10.24135 0.004252 0.004252 -0.043177 +P 1.47889 1.47889 4.38426 -0.001657 -0.001657 0.009846 +P 1.45913 4.39427 1.45252 0.01036 -0.006257 -0.011287 +P 4.39427 1.45913 1.45252 -0.006257 0.01036 -0.011287 +P 4.37799 4.37799 4.3927 -0.00295 -0.00295 -0.001673 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21347777 stress="-1.04925 2.18152 0.04054 2.18152 -1.04925 0.04054 0.04054 0.04054 3.24649" pbc="T T T" +In 8.78131 8.78131 8.25501 0.006054 0.006054 0.034518 +In 0.05676 0.05676 8.71357 -0.005068 -0.005068 0.006698 +In 0.07074 8.795 0.04879 0.00157 -0.002669 -0.028483 +In 8.795 0.07074 0.04879 -0.002669 0.00157 -0.028483 +In 0.05607 8.80471 5.75412 -0.014461 0.008751 0.005958 +In 11.67989 5.88147 8.79479 0.014678 -0.010362 0.012345 +In 8.80471 0.05607 5.75412 0.008751 -0.014461 0.005958 +In 8.76878 5.78577 0.04602 0.004965 -0.006576 -0.016914 +In 5.88147 11.67989 8.79479 -0.010362 0.014678 0.012345 +In 5.78577 8.76878 0.04602 -0.006576 0.004965 -0.016914 +In 8.75603 5.80271 5.75691 0.006325 0.00343 0.002318 +In 5.80271 8.75603 5.75691 0.00343 0.006325 0.002318 +In 5.80063 5.80063 8.71425 -0.000884 -0.000884 0.004127 +In 2.92773 8.78455 8.75898 -0.001073 -0.004479 0.004225 +In 8.78455 2.92773 8.75898 -0.004479 -0.001073 0.004225 +In 8.78121 8.78121 2.88558 0.002736 0.002736 -0.001624 +In 2.93334 0.00476 11.69387 -0.003073 0.003774 -0.011452 +In 0.00476 2.93334 11.69387 0.003774 -0.003073 -0.011452 +In 0.02144 0.02144 2.9182 0.00998 0.00998 -0.01065 +In 2.93916 0.01997 5.84506 0.010462 -0.010576 -0.001676 +In 0.01997 2.93916 5.84506 -0.010576 0.010462 -0.001676 +In 2.91432 5.85115 11.69227 0.015532 -0.001751 -0.013739 +In 11.70598 5.86369 2.91154 -0.009085 -0.011767 0.006574 +In 5.85115 2.91432 11.69227 -0.001751 0.015532 -0.013739 +In 5.86369 11.70598 2.91154 -0.011767 -0.009085 0.006574 +In 2.9155 5.83913 5.8486 -0.004576 0.002047 0.003048 +In 5.83913 2.9155 5.8486 0.002047 -0.004576 0.003048 +In 5.83164 5.83164 2.92201 -0.006462 -0.006462 -0.025561 +In 2.93297 2.93297 8.75851 -0.015304 -0.015304 0.033282 +In 2.9367 8.78059 2.9406 -0.018262 0.0089 0.006515 +In 8.78059 2.9367 2.9406 0.0089 -0.018262 0.006515 +In 2.93066 2.93066 2.90164 -0.005501 -0.005501 0.005962 +P 8.78098 8.78098 10.63647 0.007039 0.007039 0.014677 +P 10.4572 10.4572 10.40737 -0.010688 -0.010688 -0.026286 +P 10.32594 7.23856 7.12139 0.001431 -0.004583 0.031788 +P 7.23856 10.32594 7.12139 -0.004583 0.001431 0.031788 +P 7.107 7.107 10.40646 0.011434 0.011434 -0.028295 +P 1.4749 10.24292 7.27784 9.1e-5 0.002288 0.017935 +P 1.46291 7.33355 10.23145 0.002651 -0.006774 -0.017243 +P 10.24292 1.4749 7.27784 0.002288 9.1e-5 0.017935 +P 10.25343 7.30945 1.44502 0.004306 -0.001561 -0.004505 +P 7.33355 1.46291 10.23145 -0.006774 0.002651 -0.017243 +P 7.30945 10.25343 1.44502 -0.001561 0.004306 -0.004505 +P 10.25016 10.25016 4.34212 0.00221 0.00221 -0.01236 +P 10.23262 4.39022 10.2352 0.002987 0.001704 -0.02607 +P 4.39022 10.23262 10.2352 0.001704 0.002987 -0.02607 +P 7.31207 7.31207 4.34118 -0.0011 -0.0011 -0.01044 +P 7.32203 4.38072 7.2814 0.000448 0.002284 0.012733 +P 4.38072 7.32203 7.2814 0.002284 0.000448 0.012733 +P 1.48466 1.48466 10.23337 -0.006164 -0.006164 -0.017075 +P 1.51478 10.26686 1.5007 0.004315 -0.016154 0.000314 +P 10.26686 1.51478 1.5007 -0.016154 0.004315 0.000314 +P 1.49059 7.29516 4.36204 -0.002297 0.013761 0.001468 +P 1.4477 4.40823 7.32766 0.009908 -0.011649 0.023843 +P 7.29516 1.49059 4.36204 0.013761 -0.002297 0.001468 +P 4.40823 1.4477 7.32766 -0.011649 0.009908 0.023843 +P 7.2912 4.34421 1.49551 0.018044 -0.005419 0.003681 +P 4.34421 7.2912 1.49551 -0.005419 0.018044 0.003681 +P 10.27093 4.373 4.3637 -0.003271 0.00302 0.007675 +P 4.373 10.27093 4.3637 0.00302 -0.003271 0.007675 +P 4.37516 4.37516 10.23802 0.007881 0.007881 -0.014336 +P 1.47908 1.47908 4.38532 -0.000243 -0.000243 0.011143 +P 1.46001 4.39345 1.45116 0.007558 -0.000929 -0.002905 +P 4.39345 1.46001 1.45116 -0.000929 0.007558 -0.002905 +P 4.37733 4.37733 4.39303 0.000196 0.000196 0.001356 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21479121 stress="-1.03471 2.29485 0.03237 2.29485 -1.03471 0.03237 0.03237 0.03237 3.15847" pbc="T T T" +In 8.78192 8.78192 8.25426 0.002822 0.002822 0.088459 +In 0.05521 0.05521 8.71533 0.00648 0.00648 -0.01428 +In 0.06958 8.79433 0.04562 0.011743 -0.000358 -0.020228 +In 8.79433 0.06958 0.04562 -0.000358 0.011743 -0.020228 +In 0.05397 8.806 5.75625 -0.005012 -0.00067 0.001369 +In 11.68137 5.88003 8.79623 0.010415 -0.002385 -0.005633 +In 8.806 0.05397 5.75625 -0.00067 -0.005012 0.001369 +In 8.77029 5.78638 0.04353 -0.00662 -0.008962 -0.012695 +In 5.88003 11.68137 8.79623 -0.002385 0.010415 -0.005633 +In 5.78638 8.77029 0.04353 -0.008962 -0.00662 -0.012695 +In 8.75682 5.80417 5.75869 -0.007347 0.000539 0.001884 +In 5.80417 8.75682 5.75869 0.000539 -0.007347 0.001884 +In 5.80182 5.80182 8.71642 -0.008786 -0.008786 -0.026203 +In 2.92767 8.78482 8.76006 -0.001778 -0.012904 -0.011406 +In 8.78482 2.92767 8.76006 -0.012904 -0.001778 -0.011406 +In 8.78156 8.78156 2.885 -0.000803 -0.000803 -0.007644 +In 2.9338 0.00606 11.69239 -0.006097 -0.010804 -0.008967 +In 0.00606 2.9338 11.69239 -0.010804 -0.006097 -0.008967 +In 0.02258 0.02258 2.91861 0.006669 0.006669 -0.030312 +In 2.93961 0.01976 5.8459 0.011173 -0.007256 0.009015 +In 0.01976 2.93961 5.8459 -0.007256 0.011173 0.009015 +In 2.91462 5.84983 11.69034 0.021362 0.012737 -0.004871 +In 11.70564 5.86263 2.91075 -0.004423 -0.000806 0.008171 +In 5.84983 2.91462 11.69034 0.012737 0.021362 -0.004871 +In 5.86263 11.70564 2.91075 -0.000806 -0.004423 0.008171 +In 2.9156 5.83857 5.85016 -0.011834 0.006256 -0.006074 +In 5.83857 2.9156 5.85016 0.006256 -0.011834 -0.006074 +In 5.83053 5.83053 2.92145 -0.001367 -0.001367 -0.036896 +In 2.93163 2.93163 8.76305 -0.007239 -0.007239 -0.002578 +In 2.9344 8.78185 2.94114 -0.000421 -8.4e-5 0.009144 +In 8.78185 2.9344 2.94114 -8.4e-5 -0.000421 0.009144 +In 2.93058 2.93058 2.90231 -0.007721 -0.007721 0.00106 +P 8.78151 8.78151 10.63931 0.004556 0.004556 -0.021763 +P 10.45656 10.45656 10.40471 -0.016012 -0.016012 -0.011497 +P 10.32536 7.23929 7.12544 0.016962 -0.016782 0.014364 +P 7.23929 10.32536 7.12544 -0.016782 0.016962 0.014364 +P 7.10794 7.10794 10.40318 0.020574 0.020574 -0.005617 +P 1.47438 10.24309 7.28006 0.002817 0.004187 0.005274 +P 1.46244 7.33291 10.22955 0.011992 -0.004483 -0.000144 +P 10.24309 1.47438 7.28006 0.004187 0.002817 0.005274 +P 10.25369 7.30988 1.44272 0.00609 -0.006899 0.01077 +P 7.33291 1.46244 10.22955 -0.004483 0.011992 -0.000144 +P 7.30988 10.25369 1.44272 -0.006899 0.00609 0.01077 +P 10.25049 10.25049 4.34114 0.002056 0.002056 -0.008133 +P 10.23287 4.39073 10.23232 0.006999 -0.008445 -0.001124 +P 4.39073 10.23287 10.23232 -0.008445 0.006999 -0.001124 +P 7.31198 7.31198 4.33991 -0.001126 -0.001126 0.00038 +P 7.32092 4.38009 7.28248 0.01383 0.013534 0.009914 +P 4.38009 7.32092 7.28248 0.013534 0.01383 0.009914 +P 1.48433 1.48433 10.23131 -0.01891 -0.01891 0.009602 +P 1.51495 10.26554 1.49865 -0.008023 0.00365 -0.002147 +P 10.26554 1.51495 1.49865 0.00365 -0.008023 -0.002147 +P 1.48962 7.29602 4.36327 -0.007103 0.00368 0.00456 +P 1.44895 4.40791 7.33053 0.004471 -0.021241 0.007284 +P 7.29602 1.48962 4.36327 0.00368 -0.007103 0.00456 +P 4.40791 1.44895 7.33053 -0.021241 0.004471 0.007284 +P 7.29314 4.34393 1.49422 0.009078 -0.007481 0.005453 +P 4.34393 7.29314 1.49422 -0.007481 0.009078 0.005453 +P 10.27085 4.37378 4.36527 -0.005347 -0.004011 -0.001408 +P 4.37378 10.27085 4.36527 -0.004011 -0.005347 -0.001408 +P 4.3751 4.3751 10.23481 0.011442 0.011442 0.01342 +P 1.47926 1.47926 4.38633 0.001123 0.001123 0.012392 +P 1.46085 4.39265 1.44984 0.004895 0.004173 0.005158 +P 4.39265 1.46085 1.44984 0.004173 0.004895 0.005158 +P 4.37669 4.37669 4.39335 0.003234 0.003234 0.004288 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21617712 stress="-1.08302 2.19358 -0.00451 2.19358 -1.08302 -0.00451 -0.00451 -0.00451 3.26871" pbc="T T T" +In 8.78244 8.78244 8.26073 0.001205 0.001205 -0.009685 +In 0.05497 0.05497 8.71507 0.003313 0.003313 -0.015183 +In 0.06994 8.79398 0.04253 0.008632 -0.003067 -0.00386 +In 8.79398 0.06994 0.04253 -0.003067 0.008632 -0.00386 +In 0.05258 8.80657 5.75738 -0.00476 -0.000656 0.004993 +In 11.68289 5.87915 8.79649 0.010436 -0.006359 -0.00678 +In 8.80657 0.05258 5.75738 -0.000656 -0.00476 0.004993 +In 8.77051 5.78597 0.04136 -0.002225 -0.006586 -0.002235 +In 5.87915 11.68289 8.79649 -0.006359 0.010436 -0.00678 +In 5.78597 8.77051 0.04136 -0.006586 -0.002225 -0.002235 +In 8.75662 5.80491 5.75969 -0.00365 0.006144 0.001635 +In 5.80491 8.75662 5.75969 0.006144 -0.00365 0.001635 +In 5.80171 5.80171 8.71544 -0.002222 -0.002222 -0.016798 +In 2.9275 8.78395 8.7597 -0.000424 -0.005379 -0.010083 +In 8.78395 2.9275 8.7597 -0.005379 -0.000424 -0.010083 +In 8.78167 8.78167 2.88414 -0.001712 -0.001712 -0.006997 +In 2.93356 0.00585 11.69098 -0.000585 -0.008996 0.004247 +In 0.00585 2.93356 11.69098 -0.008996 -0.000585 0.004247 +In 0.02364 0.02364 2.91646 0.004672 0.004672 -0.016295 +In 2.94068 0.01909 5.847 0.003059 -0.003734 0.007461 +In 0.01909 2.94068 5.847 -0.003734 0.003059 0.007461 +In 2.91642 5.85018 11.68903 0.011221 0.012062 0.00935 +In 11.70513 5.86206 2.91099 0.002628 0.000333 0.005439 +In 5.85018 2.91642 11.68903 0.012062 0.011221 0.00935 +In 5.86206 11.70513 2.91099 0.000333 0.002628 0.005439 +In 2.91474 5.83879 5.85044 -0.005307 0.005601 -0.000264 +In 5.83879 2.91474 5.85044 0.005601 -0.005307 -0.000264 +In 5.82989 5.82989 2.91833 0.000958 0.000958 -0.020308 +In 2.93042 2.93042 8.76503 -0.001876 -0.001876 0.002602 +In 2.93326 8.78245 2.94211 -0.001182 -0.000389 0.005956 +In 8.78245 2.93326 2.94211 -0.000389 -0.001182 0.005956 +In 2.92995 2.92995 2.90272 -0.004199 -0.004199 0.003795 +P 8.78212 8.78212 10.63899 0.001726 0.001726 0.058634 +P 10.45502 10.45502 10.40255 -0.002035 -0.002035 -0.011358 +P 10.3264 7.23834 7.1285 -0.003769 0.003259 0.005912 +P 7.23834 10.3264 7.1285 0.003259 -0.003769 0.005912 +P 7.10997 7.10997 10.40117 0.004326 0.004326 -0.008696 +P 1.47436 10.24349 7.28153 0.003101 -0.002427 -0.0072 +P 1.46315 7.33226 10.22863 0.01419 -0.005492 0.003771 +P 10.24349 1.47436 7.28153 -0.002427 0.003101 -0.0072 +P 10.25428 7.30956 1.44245 0.003561 -0.005113 0.000678 +P 7.33226 1.46315 10.22863 -0.005492 0.01419 0.003771 +P 7.30956 10.25428 1.44245 -0.005113 0.003561 0.000678 +P 10.25081 10.25081 4.34005 0.004733 0.004733 -0.007002 +P 10.23353 4.39032 10.23085 0.00226 -0.009568 0.003176 +P 4.39032 10.23353 10.23085 -0.009568 0.00226 0.003176 +P 7.31185 7.31185 4.33934 -0.004473 -0.004473 -0.001802 +P 7.32145 4.38084 7.28377 0.006542 0.004309 -0.005719 +P 4.38084 7.32145 7.28377 0.004309 0.006542 -0.005719 +P 1.48272 1.48272 10.23106 -0.013121 -0.013121 0.015934 +P 1.51441 10.26519 1.4975 -0.003805 0.001868 -0.00566 +P 10.26519 1.51441 1.4975 0.001868 -0.003805 -0.00566 +P 1.48861 7.29671 4.36421 -0.008804 -0.001228 0.003478 +P 1.4499 4.40611 7.33246 0.003349 -0.008466 -0.005028 +P 7.29671 1.48861 4.36421 -0.001228 -0.008804 0.003478 +P 4.40611 1.4499 7.33246 -0.008466 0.003349 -0.005028 +P 7.29477 4.34322 1.49403 0.007323 -0.004737 0.001113 +P 4.34322 7.29477 1.49403 -0.004737 0.007323 0.001113 +P 10.2704 4.37385 4.36591 -0.005872 -0.002348 0.000116 +P 4.37385 10.2704 4.36591 -0.002348 -0.005872 0.000116 +P 4.37596 4.37596 10.23431 0.004974 0.004974 0.008178 +P 1.47944 1.47944 4.38778 -0.004122 -0.004122 0.0101 +P 1.46164 4.3926 1.44961 0.000537 0.006281 -0.002383 +P 4.3926 1.46164 1.44961 0.006281 0.000537 -0.002383 +P 4.37663 4.37663 4.39384 0.006084 0.006084 -0.001341 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21628461 stress="-1.08102 2.16336 -0.01601 2.16336 -1.08102 -0.01601 -0.01601 -0.01601 3.32231" pbc="T T T" +In 8.78261 8.78261 8.26298 0.000556 0.000556 -0.044942 +In 0.05489 0.05489 8.71498 0.002227 0.002227 -0.015351 +In 0.07006 8.79386 0.04146 0.007553 -0.00386 0.00248 +In 8.79386 0.07006 0.04146 -0.00386 0.007553 0.00248 +In 0.0521 8.80676 5.75777 -0.004412 -0.000822 0.0059 +In 11.68342 5.87885 8.79658 0.010134 -0.00756 -0.007342 +In 8.80676 0.0521 5.75777 -0.000822 -0.004412 0.0059 +In 8.77058 5.78583 0.04061 -0.00085 -0.005771 0.001848 +In 5.87885 11.68342 8.79658 -0.00756 0.010134 -0.007342 +In 5.78583 8.77058 0.04061 -0.005771 -0.00085 0.001848 +In 8.75655 5.80516 5.76004 -0.00232 0.008002 0.001258 +In 5.80516 8.75655 5.76004 0.008002 -0.00232 0.001258 +In 5.80167 5.80167 8.7151 0.000149 0.000149 -0.013181 +In 2.92745 8.78365 8.75958 5.0e-5 -0.0026 -0.009595 +In 8.78365 2.92745 8.75958 -0.0026 5.0e-5 -0.009595 +In 8.78171 8.78171 2.88383 -0.002095 -0.002095 -0.006379 +In 2.93347 0.00577 11.69049 0.001406 -0.008318 0.009236 +In 0.00577 2.93347 11.69049 -0.008318 0.001406 0.009236 +In 0.02401 0.02401 2.91571 0.003755 0.003755 -0.010927 +In 2.94106 0.01886 5.84738 5.3e-5 -0.002412 0.0066 +In 0.01886 2.94106 5.84738 -0.002412 5.3e-5 0.0066 +In 2.91704 5.8503 11.68858 0.007333 0.011725 0.01462 +In 11.70495 5.86186 2.91108 0.005169 0.000744 0.004446 +In 5.8503 2.91704 11.68858 0.011725 0.007333 0.01462 +In 5.86186 11.70495 2.91108 0.000744 0.005169 0.004446 +In 2.91444 5.83886 5.85054 -0.002864 0.005304 0.001594 +In 5.83886 2.91444 5.85054 0.005304 -0.002864 0.001594 +In 5.82967 5.82967 2.91725 0.001879 0.001879 -0.01392 +In 2.93 2.93 8.76572 0.000264 0.000264 0.004033 +In 2.93287 8.78265 2.94244 -0.001241 -0.000622 0.004641 +In 8.78265 2.93287 2.94244 -0.000622 -0.001241 0.004641 +In 2.92973 2.92973 2.90286 -0.002741 -0.002741 0.004526 +P 8.78233 8.78233 10.63888 0.000704 0.000704 0.086567 +P 10.45449 10.45449 10.4018 0.002832 0.002832 -0.011391 +P 10.32676 7.23801 7.12956 -0.010802 0.010091 0.002913 +P 7.23801 10.32676 7.12956 0.010091 -0.010802 0.002913 +P 7.11068 7.11068 10.40047 -0.001273 -0.001273 -0.009794 +P 1.47435 10.24363 7.28204 0.003201 -0.004728 -0.011519 +P 1.46339 7.33203 10.22831 0.014928 -0.005806 0.005044 +P 10.24363 1.47435 7.28204 -0.004728 0.003201 -0.011519 +P 10.25449 7.30944 1.44236 0.002628 -0.004505 -0.002834 +P 7.33203 1.46339 10.22831 -0.005806 0.014928 0.005044 +P 7.30944 10.25449 1.44236 -0.004505 0.002628 -0.002834 +P 10.25092 10.25092 4.33966 0.005588 0.005588 -0.006524 +P 10.23376 4.39018 10.23034 0.000605 -0.009967 0.004665 +P 4.39018 10.23376 10.23034 -0.009967 0.000605 0.004665 +P 7.3118 7.3118 4.33914 -0.00559 -0.00559 -0.002517 +P 7.32164 4.3811 7.28421 0.004032 0.001098 -0.011082 +P 4.3811 7.32164 7.28421 0.001098 0.004032 -0.011082 +P 1.48215 1.48215 10.23098 -0.011055 -0.011055 0.018053 +P 1.51422 10.26507 1.49711 -0.002356 0.001324 -0.006943 +P 10.26507 1.51422 1.49711 0.001324 -0.002356 -0.006943 +P 1.48826 7.29695 4.36453 -0.00935 -0.002947 0.003083 +P 1.45022 4.40549 7.33313 0.002826 -0.003995 -0.009268 +P 7.29695 1.48826 4.36453 -0.002947 -0.00935 0.003083 +P 4.40549 1.45022 7.33313 -0.003995 0.002826 -0.009268 +P 7.29534 4.34297 1.49396 0.006526 -0.00374 -0.000554 +P 4.34297 7.29534 1.49396 -0.00374 0.006526 -0.000554 +P 10.27025 4.37387 4.36613 -0.006012 -0.001809 0.000626 +P 4.37387 10.27025 4.36613 -0.001809 -0.006012 0.000626 +P 4.37626 4.37626 10.23414 0.002709 0.002709 0.006369 +P 1.4795 1.4795 4.38828 -0.005906 -0.005906 0.009133 +P 1.46191 4.39258 1.44953 -0.001012 0.006951 -0.005006 +P 4.39258 1.46191 1.44953 0.006951 -0.001012 -0.005006 +P 4.37661 4.37661 4.39401 0.006995 0.006995 -0.003371 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.00941855 stress="2.28226 2.28067 0.51647 2.28067 2.28226 0.51647 0.51647 0.51647 6.97991" pbc="T T T" +In 10.43555 10.43555 10.54874 0.023965 0.023965 0.00547 +In 10.43555 7.12573 7.01254 0.011658 -0.028438 -0.024283 +In 7.12573 10.43555 7.01254 -0.028438 0.011658 -0.024283 +In 7.12573 7.12573 10.54874 -0.022517 -0.022517 0.009985 +In 1.4571 10.21025 7.30982 -0.016193 0.040128 -0.044822 +In 1.4571 7.35102 10.25145 -0.010938 -0.049043 0.017516 +In 10.21025 1.4571 7.30982 0.040128 -0.016193 -0.044822 +In 10.24564 7.31564 1.48109 -0.002947 -0.009952 -0.058964 +In 7.35102 1.4571 10.25145 -0.049043 -0.010938 0.017516 +In 7.31564 10.24564 1.48109 -0.009952 -0.002947 -0.058964 +In 10.24564 10.24564 4.37267 0.017913 0.017913 0.142283 +In 10.21025 4.39666 10.25145 0.123387 -0.003143 0.103998 +In 4.39666 10.21025 10.25145 -0.003143 0.123387 0.103998 +In 7.31564 7.31564 4.37267 -0.024806 -0.024806 0.141366 +In 7.35102 4.39666 7.30982 -0.122423 -0.000126 -0.125259 +In 4.39666 7.35102 7.30982 -0.000126 -0.122423 -0.125259 +In 1.45551 1.45551 10.23264 -0.004558 -0.004558 0.03231 +In 1.55482 10.26365 1.56242 -0.089907 0.024207 -0.15479 +In 10.26365 1.55482 1.56242 0.024207 -0.089907 -0.15479 +In 1.55482 7.29763 4.29134 -0.35541 -0.311333 0.596265 +In 1.45551 4.39825 7.32864 -0.003776 -0.031422 -0.048073 +In 7.29763 1.55482 4.29134 -0.311333 -0.35541 0.596265 +In 4.39825 1.45551 7.32864 -0.031422 -0.003776 -0.048073 +In 7.29763 4.29894 1.56242 -0.372494 0.415185 -0.466567 +In 4.29894 7.29763 1.56242 0.415185 -0.372494 -0.466567 +In 10.26365 4.29894 4.29134 0.55941 0.562565 0.816927 +In 4.29894 10.26365 4.29134 0.562565 0.55941 0.816927 +In 4.39825 4.39825 10.23264 -0.018583 -0.018583 0.036842 +In 1.46022 1.46022 4.39082 0.21026 0.21026 0.21786 +In 1.46022 4.39353 1.46294 0.050046 0.007609 -0.064465 +In 4.39353 1.46022 1.46294 0.007609 0.050046 -0.064465 +In 4.39353 4.39353 4.39082 -0.15292 -0.15292 0.210671 +P 8.78064 8.78064 9.80924 0.008499 0.008499 -0.049197 +P 8.78064 8.78064 7.75204 0.005115 0.005115 0.068442 +P 11.69201 11.69201 8.76463 0.003814 0.003814 0.033697 +P 0.11436 8.78696 0.13743 -0.022708 -0.003075 0.001405 +P 8.78696 0.11436 0.13743 -0.003075 -0.022708 0.001405 +P 0.11436 8.77432 5.71633 -0.046867 0.003517 0.050902 +P 11.69201 5.86926 8.79665 0.010364 0.000824 -0.004324 +P 8.77432 0.11436 5.71633 0.003517 -0.046867 0.050902 +P 8.77432 5.7394 0.13743 0.004798 0.045181 -0.024976 +P 5.86926 11.69201 8.79665 0.000824 0.010364 -0.004324 +P 5.7394 8.77432 0.13743 0.045181 0.004798 -0.024976 +P 8.78696 5.7394 5.71633 -0.000262 0.077711 0.084792 +P 5.7394 8.78696 5.71633 0.077711 -0.000262 0.084792 +P 5.86926 5.86926 8.76463 -0.009959 -0.009959 0.022381 +P 2.93393 8.78064 8.78064 -0.080345 0.00289 0.006851 +P 8.78064 2.93393 8.78064 0.00289 -0.080345 0.006851 +P 8.78064 8.78064 2.93461 0.004288 0.004288 -0.091491 +P 2.92973 0.00707 0.00313 0.059722 -0.099442 -0.070792 +P 0.00707 2.92973 0.00313 -0.099442 0.059722 -0.070792 +P 0.02101 0.02101 2.95715 -0.099311 -0.099311 -0.198125 +P 2.91611 11.70054 5.85982 0.036981 0.058248 0.003964 +P 11.70054 2.91611 5.85982 0.058248 0.036981 0.003964 +P 2.91611 5.86074 11.70146 0.021026 -0.034004 0.026044 +P 0.005 5.84876 2.94106 0.088937 -0.063197 -0.2343 +P 5.86074 2.91611 11.70146 -0.034004 0.021026 0.026044 +P 5.84876 0.005 2.94106 -0.063197 0.088937 -0.2343 +P 2.92973 5.84669 5.85063 0.026477 0.055156 0.123435 +P 5.84669 2.92973 5.85063 0.055156 0.026477 0.123435 +P 5.83275 5.83275 2.95715 0.095247 0.095247 -0.240262 +P 2.92283 2.92283 8.78267 0.034819 0.034819 -0.003862 +P 2.98026 8.7643 2.98433 -0.651009 0.125602 -0.705355 +P 8.7643 2.98026 2.98433 0.125602 -0.651009 -0.705355 +P 2.93487 2.93487 2.92187 -0.074438 -0.074438 0.051373 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29177828 stress="1.76991 -0.01285 -0.00641 -0.01285 1.76991 -0.00641 -0.00641 -0.00641 6.86251" pbc="T T T" +In 10.43666 10.43666 10.53776 0.005069 0.005069 -0.006797 +In 10.4349 7.12706 7.03383 0.007843 -0.006181 0.005474 +In 7.12706 10.4349 7.03383 -0.006181 0.007843 0.005474 +In 7.12717 7.12717 10.53065 -0.006608 -0.006608 -0.00314 +In 1.45653 10.22145 7.31491 0.008063 0.00508 -0.005935 +In 1.45738 7.34129 10.2508 0.009021 -0.003204 0.007472 +In 10.22145 1.45653 7.31491 0.00508 0.008063 -0.005935 +In 10.24661 7.31584 1.47522 0.012597 -0.017102 0.00605 +In 7.34129 1.45738 10.2508 -0.003204 0.009021 0.007472 +In 7.31584 10.24661 1.47522 -0.017102 0.012597 0.00605 +In 10.24896 10.24896 4.37874 0.003144 0.003144 0.008787 +In 10.2236 4.39518 10.25245 -0.001713 -0.005065 0.005551 +In 4.39518 10.2236 10.25245 -0.005065 -0.001713 0.005551 +In 7.31511 7.31511 4.3791 -0.009218 -0.009218 0.001028 +In 7.33718 4.39582 7.31392 0.001867 -0.00972 -0.005882 +In 4.39582 7.33718 7.31392 -0.00972 0.001867 -0.005882 +In 1.46065 1.46065 10.23004 -0.003509 -0.003509 0.008084 +In 1.52748 10.27606 1.52159 -0.010067 0.000338 -0.016851 +In 10.27606 1.52748 1.52159 0.000338 -0.010067 -0.016851 +In 1.52561 7.2823 4.34596 -0.007617 0.004139 0.001555 +In 1.46213 4.39034 7.34287 -0.004463 0.00032 -0.012213 +In 7.2823 1.52561 4.34596 0.004139 -0.007617 0.001555 +In 4.39034 1.46213 7.34287 0.00032 -0.004463 -0.012213 +In 7.28031 4.33156 1.51298 0.009238 0.005137 -0.00286 +In 4.33156 7.28031 1.51298 0.005137 0.009238 -0.00286 +In 10.28483 4.33574 4.35021 -0.015244 -0.002115 -0.008386 +In 4.33574 10.28483 4.35021 -0.002115 -0.015244 -0.008386 +In 4.39132 4.39132 10.22575 0.001538 0.001538 0.017128 +In 1.47637 1.47637 4.40921 -0.00215 -0.00215 0.016407 +In 1.47427 4.38008 1.44512 -0.005784 0.007998 -0.003108 +In 4.38008 1.47427 1.44512 0.007998 -0.005784 -0.003108 +In 4.37702 4.37702 4.4114 0.007349 0.007349 0.007747 +P 8.78244 8.78244 9.81094 0.002213 0.002213 -0.006626 +P 8.78261 8.78261 7.75809 0.004687 0.004687 0.016864 +P 11.69728 11.69728 8.77235 0.009681 0.009681 -0.016953 +P 0.10095 8.78019 0.11754 0.000667 -0.005798 -0.010223 +P 8.78019 0.10095 0.11754 -0.005798 0.000667 -0.010223 +P 0.09744 8.78294 5.7428 0.00364 0.001909 0.010784 +P 11.69782 5.86394 8.79623 0.007887 -0.007137 0.012155 +P 8.78294 0.09744 5.7428 0.001909 0.00364 0.010784 +P 8.78262 5.75616 0.1135 0.001862 -0.002804 -0.005086 +P 5.86394 11.69782 8.79623 -0.007137 0.007887 0.012155 +P 5.75616 8.78262 0.1135 -0.002804 0.001862 -0.005086 +P 8.77731 5.75775 5.7455 -0.001527 -0.004376 0.006033 +P 5.75775 8.77731 5.7455 -0.004376 -0.001527 0.006033 +P 5.86255 5.86255 8.7708 -0.00362 -0.00362 -0.014273 +P 2.92817 8.78112 8.78246 -0.003082 -0.00024 -0.0031 +P 8.78112 2.92817 8.78246 -0.00024 -0.003082 -0.0031 +P 8.78191 8.78191 2.92823 -0.002388 -0.002388 0.000733 +P 2.93173 0.00724 -0.0155 -0.004142 -0.008779 0.000669 +P 0.00724 2.93173 -0.0155 -0.008779 -0.004142 0.000669 +P 0.02141 0.02141 2.94497 0.003031 0.003031 -0.019473 +P 2.91895 0.01085 5.87853 0.011726 -0.009 -0.002473 +P 0.01085 2.91895 5.87853 -0.009 0.011726 -0.002473 +P 2.92007 5.84544 11.68709 0.009934 0.009626 0.009526 +P 0.0213 5.83672 2.91278 0.005592 -0.006167 0.018225 +P 5.84544 2.92007 11.68709 0.009626 0.009934 0.009526 +P 5.83672 0.0213 2.91278 -0.006167 0.005592 0.018225 +P 2.93221 5.84184 5.87829 -0.005824 0.014871 -0.003959 +P 5.84184 2.93221 5.87829 0.014871 -0.005824 -0.003959 +P 5.83293 5.83293 2.94668 -0.002432 -0.002432 -0.024319 +P 2.92539 2.92539 8.78672 6.1e-5 6.1e-5 -0.002183 +P 2.93449 8.78032 2.93479 -0.001836 0.004039 0.001488 +P 8.78032 2.93449 2.93479 0.004039 -0.001836 0.001488 +P 2.92742 2.92742 2.92547 -0.001255 -0.001255 0.007175 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29241407 stress="1.76785 -0.03704 -0.00391 -0.03704 1.76785 -0.00391 -0.00391 -0.00391 6.90624" pbc="T T T" +In 10.43723 10.43723 10.53631 0.001769 0.001769 -0.010266 +In 10.4361 7.12656 7.03606 -0.006221 -0.00526 -0.002355 +In 7.12656 10.4361 7.03606 -0.00526 -0.006221 -0.002355 +In 7.12739 7.12739 10.52884 -0.016401 -0.016401 -0.000935 +In 1.45705 10.22282 7.31543 0.011048 -0.002565 -0.010081 +In 1.45817 7.34031 10.25078 0.010327 0.002203 0.007801 +In 10.22282 1.45705 7.31543 -0.002565 0.011048 -0.010081 +In 10.2478 7.31418 1.47614 0.009451 -0.009751 0.00072 +In 7.34031 1.45817 10.25078 0.002203 0.010327 0.007801 +In 7.31418 10.2478 1.47614 -0.009751 0.009451 0.00072 +In 10.24953 10.24953 4.37902 0.000752 0.000752 0.007059 +In 10.2242 4.39476 10.25224 -0.010695 -0.005902 0.002922 +In 4.39476 10.2242 10.25224 -0.005902 -0.010695 0.002922 +In 7.31435 7.31435 4.37916 -0.008887 -0.008887 -0.002093 +In 7.33662 4.39556 7.31444 0.008173 -0.015584 -0.005175 +In 4.39556 7.33662 7.31444 -0.015584 0.008173 -0.005175 +In 1.46028 1.46028 10.22954 0.003079 0.003079 0.013373 +In 1.52655 10.27557 1.51932 -0.009398 0.001169 -0.010092 +In 10.27557 1.52655 1.51932 0.001169 -0.009398 -0.010092 +In 1.52484 7.28308 4.34679 -0.001337 0.009594 -0.004849 +In 1.46188 4.38979 7.34359 0.002591 0.007126 -0.018458 +In 7.28308 1.52484 4.34679 0.009594 -0.001337 -0.004849 +In 4.38979 1.46188 7.34359 0.007126 0.002591 -0.018458 +In 7.28171 4.33182 1.51163 0.012997 0.002199 0.00988 +In 4.33182 7.28171 1.51163 0.002199 0.012997 0.00988 +In 10.28296 4.33563 4.34981 -0.010117 -0.000713 -0.002928 +In 4.33563 10.28296 4.34981 -0.000713 -0.010117 -0.002928 +In 4.39143 4.39143 10.226 -0.00114 -0.00114 0.013857 +In 1.47681 1.47681 4.41145 -0.011149 -0.011149 0.003463 +In 1.47423 4.38032 1.44426 -0.00271 0.000825 -0.002279 +In 4.38032 1.47423 1.44426 0.000825 -0.00271 -0.002279 +In 4.3768 4.3768 4.41292 0.014791 0.014791 -0.001864 +P 8.78204 8.78204 9.81154 0.013681 0.013681 0.004494 +P 8.78304 8.78304 7.75942 0.004692 0.004692 -0.004758 +P 11.69899 11.69899 8.77209 -0.002846 -0.002846 -0.019338 +P 0.10078 8.78014 0.11509 -0.005433 -0.016219 0.001601 +P 8.78014 0.10078 0.11509 -0.016219 -0.005433 0.001601 +P 0.09768 8.7827 5.74455 -0.001918 0.011478 0.007511 +P 11.69888 5.86321 8.79744 0.005272 -0.007942 0.010009 +P 8.7827 0.09768 5.74455 0.011478 -0.001918 0.007511 +P 8.78221 5.75617 0.11182 0.013924 0.002317 -8.1e-5 +P 5.86321 11.69888 8.79744 -0.007942 0.005272 0.010009 +P 5.75617 8.78221 0.11182 0.002317 0.013924 -8.1e-5 +P 8.77719 5.75682 5.74684 0.000344 0.010991 0.005009 +P 5.75682 8.77719 5.74684 0.010991 0.000344 0.005009 +P 5.86161 5.86161 8.77001 0.0013 0.0013 -0.007951 +P 2.92745 8.7811 8.7827 0.003548 0.000442 -0.005242 +P 8.7811 2.92745 8.7827 0.000442 0.003548 -0.005242 +P 8.78202 8.78202 2.92795 -0.003991 -0.003991 0.003477 +P 2.9306 0.00645 -0.01716 0.006545 0.00326 0.013626 +P 0.00645 2.9306 -0.01716 0.00326 0.006545 0.013626 +P 0.02145 0.02145 2.9429 0.009147 0.009147 -0.000943 +P 2.92086 0.00991 5.87861 0.000893 -0.004689 -0.003472 +P 0.00991 2.92086 5.87861 -0.004689 0.000893 -0.003472 +P 2.92184 5.84653 11.68692 -0.004878 -0.001507 0.012393 +P 0.02215 5.83541 2.915 0.001695 -0.000381 0.003303 +P 5.84653 2.92184 11.68692 -0.001507 -0.004878 0.012393 +P 5.83541 0.02215 2.915 -0.000381 0.001695 0.003303 +P 2.9314 5.84345 5.87831 -0.003185 -0.001221 0.001248 +P 5.84345 2.9314 5.87831 -0.001221 -0.003185 0.001248 +P 5.83244 5.83244 2.94361 -0.002763 -0.002763 -0.000539 +P 2.92496 2.92496 8.78731 0.005309 0.005309 -0.003769 +P 2.93362 8.78162 2.93437 -0.004995 -0.012096 -0.005425 +P 8.78162 2.93362 2.93437 -0.012096 -0.004995 -0.005425 +P 2.9273 2.9273 2.92664 -0.001037 -0.001037 -0.004439 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29303403 stress="1.76633 0.00723 0.02422 0.00723 1.76633 0.02422 0.02422 0.02422 6.88679" pbc="T T T" +In 10.43756 10.43756 10.53503 0.007274 0.007274 -0.006289 +In 10.43605 7.12599 7.03666 0.000845 -0.00231 0.004673 +In 7.12599 10.43605 7.03666 -0.00231 0.000845 0.004673 +In 7.12623 7.12623 10.52813 -0.000124 -0.000124 0.000134 +In 1.45806 10.22311 7.31485 0.008434 -0.00201 -0.005019 +In 1.45922 7.34013 10.25136 0.007823 0.000168 0.002271 +In 10.22311 1.45806 7.31485 -0.00201 0.008434 -0.005019 +In 10.24892 7.31287 1.47652 0.001484 -0.001535 0.00572 +In 7.34013 1.45922 10.25136 0.000168 0.007823 0.002271 +In 7.31287 10.24892 1.47652 -0.001535 0.001484 0.00572 +In 10.24978 10.24978 4.37965 0.000683 0.000683 -0.001958 +In 10.2236 4.39417 10.25238 -0.003935 -0.006028 0.000174 +In 4.39417 10.2236 10.25238 -0.006028 -0.003935 0.000174 +In 7.31342 7.31342 4.37902 -0.004337 -0.004337 -0.003171 +In 7.33704 4.39429 7.31424 0.004539 -0.006882 -0.004201 +In 4.39429 7.33704 7.31424 -0.006882 0.004539 -0.004201 +In 1.46039 1.46039 10.23037 0.002783 0.002783 0.003179 +In 1.52551 10.27549 1.51777 -0.0061 -0.003167 -0.003136 +In 10.27549 1.52551 1.51777 -0.003167 -0.0061 -0.003136 +In 1.52446 7.28407 4.34671 -0.004091 0.00698 0.001556 +In 1.46198 4.39013 7.34245 0.00196 0.002762 -0.006928 +In 7.28407 1.52446 4.34671 0.00698 -0.004091 0.001556 +In 4.39013 1.46198 7.34245 0.002762 0.00196 -0.006928 +In 7.28318 4.33207 1.5119 0.006893 0.003798 0.003777 +In 4.33207 7.28318 1.5119 0.003798 0.006893 0.003777 +In 10.28154 4.33554 4.34945 -0.008666 0.00067 -0.001562 +In 4.33554 10.28154 4.34945 0.00067 -0.008666 -0.001562 +In 4.39138 4.39138 10.22713 0.000133 0.000133 0.006185 +In 1.47612 1.47612 4.4125 -0.003632 -0.003632 -0.002733 +In 1.47401 4.38046 1.44379 0.000961 -0.001306 0.007093 +In 4.38046 1.47401 1.44379 -0.001306 0.000961 0.007093 +In 4.37783 4.37783 4.41331 0.005035 0.005035 -0.004874 +P 8.78293 8.78293 9.81209 -0.007329 -0.007329 -0.001103 +P 8.78354 8.78354 7.75952 0.005224 0.005224 0.002022 +P 11.69938 11.69938 8.77054 9.6e-5 9.6e-5 -0.008381 +P 0.10031 8.77889 0.11435 -0.005694 -0.006061 0.001934 +P 8.77889 0.10031 0.11435 -0.006061 -0.005694 0.001934 +P 0.09762 8.78348 5.74573 -0.002548 0.002643 0.002326 +P 11.69965 5.86236 8.79862 0.00206 -0.003573 0.002004 +P 8.78348 0.09762 5.74573 0.002643 -0.002548 0.002326 +P 8.78312 5.75634 0.11123 0.004578 0.004486 0.001701 +P 5.86236 11.69965 8.79862 -0.003573 0.00206 0.002004 +P 5.75634 8.78312 0.11123 0.004486 0.004578 0.001701 +P 8.77718 5.75732 5.74769 -0.002975 0.005356 -0.000872 +P 5.75732 8.77718 5.74769 0.005356 -0.002975 -0.000872 +P 5.86138 5.86138 8.76914 -0.003375 -0.003375 -0.008039 +P 2.92746 8.78113 8.78239 -0.000223 0.001272 -0.000444 +P 8.78113 2.92746 8.78239 0.001272 -0.000223 -0.000444 +P 8.78176 8.78176 2.92812 -0.002647 -0.002647 -0.000123 +P 2.9307 0.00642 -0.01671 0.006116 0.000943 0.008184 +P 0.00642 2.9307 -0.01671 0.000943 0.006116 0.008184 +P 0.02216 0.02216 2.94211 -0.000295 -0.000295 0.004585 +P 2.92159 0.00923 5.87838 1.8e-5 -0.00134 -0.0069 +P 0.00923 2.92159 5.87838 -0.00134 1.8e-5 -0.0069 +P 2.92209 5.8468 11.68779 -0.001349 -0.000343 0.011577 +P 0.02258 5.83492 2.91602 -0.000145 -0.001493 0.000313 +P 5.8468 2.92209 11.68779 -0.000343 -0.001349 0.011577 +P 5.83492 0.02258 2.91602 -0.001493 -0.000145 0.000313 +P 2.93087 5.84393 5.87841 0.000513 -0.000242 -0.006522 +P 5.84393 2.93087 5.87841 -0.000242 0.000513 -0.006522 +P 5.83207 5.83207 2.9425 0.002198 0.002198 0.002454 +P 2.9252 2.9252 8.78723 0.003679 0.003679 -0.005716 +P 2.93293 8.78117 2.93382 -0.00796 -0.001213 -0.006501 +P 8.78117 2.93293 2.93382 -0.001213 -0.00796 -0.006501 +P 2.92718 2.92718 2.92671 0.000524 0.000524 0.001386 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29316279 stress="1.76571 0.03474 0.04135 0.03474 1.76571 0.04135 0.04135 0.04135 6.87527" pbc="T T T" +In 10.43777 10.43777 10.53425 0.010658 0.010658 -0.004286 +In 10.43602 7.12564 7.03703 0.005154 -0.000775 0.009221 +In 7.12564 10.43602 7.03703 -0.000775 0.005154 0.009221 +In 7.12552 7.12552 10.5277 0.00942 0.00942 0.000558 +In 1.45869 10.22328 7.3145 0.007084 -0.001607 -0.002074 +In 1.45988 7.34002 10.25171 0.006562 -0.001112 -0.000946 +In 10.22328 1.45869 7.3145 -0.001607 0.007084 -0.002074 +In 10.24962 7.31206 1.47675 -0.00318 0.003273 0.008799 +In 7.34002 1.45988 10.25171 -0.001112 0.006562 -0.000946 +In 7.31206 10.24962 1.47675 0.003273 -0.00318 0.008799 +In 10.24994 10.24994 4.38004 0.000772 0.000772 -0.007073 +In 10.22324 4.39381 10.25247 -1.3e-5 -0.006312 -0.001456 +In 4.39381 10.22324 10.25247 -0.006312 -1.3e-5 -0.001456 +In 7.31285 7.31285 4.37894 -0.001723 -0.001723 -0.003839 +In 7.3373 4.39351 7.31411 0.002445 -0.001852 -0.003678 +In 4.39351 7.3373 7.31411 -0.001852 0.002445 -0.003678 +In 1.46045 1.46045 10.23089 0.002693 0.002693 -0.002734 +In 1.52488 10.27544 1.51681 -0.004406 -0.005846 0.000687 +In 10.27544 1.52488 1.51681 -0.005846 -0.004406 0.000687 +In 1.52424 7.28469 4.34667 -0.005953 0.005859 0.005429 +In 1.46205 4.39035 7.34175 0.001637 0.000287 -0.000452 +In 7.28469 1.52424 4.34667 0.005859 -0.005953 0.005429 +In 4.39035 1.46205 7.34175 0.000287 0.001637 -0.000452 +In 7.28409 4.33223 1.51207 0.003751 0.004887 0.000206 +In 4.33223 7.28409 1.51207 0.004887 0.003751 0.000206 +In 10.28066 4.33548 4.34923 -0.00834 0.001474 -0.000879 +In 4.33548 10.28066 4.34923 0.001474 -0.00834 -0.000879 +In 4.39135 4.39135 10.22783 0.000879 0.000879 0.001992 +In 1.4757 1.4757 4.41314 0.000746 0.000746 -0.006206 +In 1.47388 4.38055 1.4435 0.003097 -0.002523 0.012602 +In 4.38055 1.47388 1.4435 -0.002523 0.003097 0.012602 +In 4.37847 4.37847 4.41355 -0.000528 -0.000528 -0.006573 +P 8.78348 8.78348 9.81243 -0.020169 -0.020169 -0.003945 +P 8.78385 8.78385 7.75959 0.005553 0.005553 0.006755 +P 11.69961 11.69961 8.76959 0.001942 0.001942 -0.001642 +P 0.10003 8.77813 0.1139 -0.005883 0.000221 0.002102 +P 8.77813 0.10003 0.1139 0.000221 -0.005883 0.002102 +P 0.09758 8.78396 5.74646 -0.002889 -0.002718 -0.000902 +P 11.70012 5.86183 8.79935 7.8e-5 -0.000876 -0.002893 +P 8.78396 0.09758 5.74646 -0.002718 -0.002889 -0.000902 +P 8.78368 5.75645 0.11087 -0.001196 0.005871 0.00276 +P 5.86183 11.70012 8.79935 -0.000876 7.8e-5 -0.002893 +P 5.75645 8.78368 0.11087 0.005871 -0.001196 0.00276 +P 8.77717 5.75763 5.74821 -0.005065 0.001856 -0.004523 +P 5.75763 8.77717 5.74821 0.001856 -0.005065 -0.004523 +P 5.86124 5.86124 8.7686 -0.006259 -0.006259 -0.008064 +P 2.92747 8.78115 8.7822 -0.00252 0.001794 0.002515 +P 8.78115 2.92747 8.7822 0.001794 -0.00252 0.002515 +P 8.7816 8.7816 2.92822 -0.00182 -0.00182 -0.002315 +P 2.93076 0.0064 -0.01644 0.005853 -0.00047 0.004859 +P 0.0064 2.93076 -0.01644 -0.00047 0.005853 0.004859 +P 0.02259 0.02259 2.94162 -0.006065 -0.006065 0.007968 +P 2.92205 0.0088 5.87824 -0.000498 0.00073 -0.009007 +P 0.0088 2.92205 5.87824 0.00073 -0.000498 -0.009007 +P 2.92224 5.84697 11.68833 0.000824 0.000372 0.011099 +P 0.02284 5.83462 2.91665 -0.001275 -0.002169 -0.001502 +P 5.84697 2.92224 11.68833 0.000372 0.000824 0.011099 +P 5.83462 0.02284 2.91665 -0.002169 -0.001275 -0.001502 +P 2.93055 5.84422 5.87847 0.002788 0.000367 -0.011279 +P 5.84422 2.93055 5.87847 0.000367 0.002788 -0.011279 +P 5.83183 5.83183 2.94181 0.005244 0.005244 0.004294 +P 2.92536 2.92536 8.78718 0.002697 0.002697 -0.006897 +P 2.93251 8.78089 2.93347 -0.009773 0.005468 -0.007156 +P 8.78089 2.93251 2.93347 0.005468 -0.009773 -0.007156 +P 2.9271 2.9271 2.92675 0.00148 0.00148 0.004941 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29346505 stress="1.76551 0.0168 0.00297 0.0168 1.76551 0.00297 0.00297 0.00297 6.90858" pbc="T T T" +In 10.43883 10.43883 10.53325 -0.007889 -0.007889 -0.002684 +In 10.43643 7.12529 7.03811 -0.000266 0.001181 0.00481 +In 7.12529 10.43643 7.03811 0.001181 -0.000266 0.00481 +In 7.12575 7.12575 10.5274 -0.006261 -0.006261 -0.002344 +In 1.45979 10.22329 7.31404 0.00093 0.001109 -0.002439 +In 1.46095 7.33984 10.25192 -0.000182 -0.00345 0.002114 +In 10.22329 1.45979 7.31404 0.001109 0.00093 -0.002439 +In 10.24991 7.31169 1.47768 -0.004238 0.003543 0.006036 +In 7.33984 1.46095 10.25192 -0.00345 -0.000182 0.002114 +In 7.31169 10.24991 1.47768 0.003543 -0.004238 0.006036 +In 10.25013 10.25013 4.37975 -0.003332 -0.003332 -0.004647 +In 10.22294 4.39298 10.25242 0.00272 0.001003 0.001826 +In 4.39298 10.22294 10.25242 0.001003 0.00272 0.001826 +In 7.31224 7.31224 4.37855 0.003233 0.003233 -0.00156 +In 7.33772 4.39273 7.3137 -0.001892 0.002019 -0.003298 +In 4.39273 7.33772 7.3137 0.002019 -0.001892 -0.003298 +In 1.46073 1.46073 10.23107 0.003351 0.003351 -0.003062 +In 1.52399 10.2749 1.5161 -0.005053 0.000628 0.000327 +In 10.2749 1.52399 1.5161 0.000628 -0.005053 0.000327 +In 1.52355 7.28567 4.34709 -0.00443 0.00068 0.001125 +In 1.46224 4.39054 7.34114 0.000845 -0.00065 -0.001306 +In 7.28567 1.52355 4.34709 0.00068 -0.00443 0.001125 +In 4.39054 1.46224 7.34114 -0.00065 0.000845 -0.001306 +In 7.28513 4.33277 1.51222 0.001717 0.003994 0.000422 +In 4.33277 7.28513 1.51222 0.003994 0.001717 0.000422 +In 10.27926 4.33556 4.34897 -0.005314 0.000469 -0.002778 +In 4.33556 10.27926 4.34897 0.000469 -0.005314 -0.002778 +In 4.3914 4.3914 10.22856 0.001088 0.001088 0.000518 +In 1.47542 1.47542 4.41313 0.001935 0.001935 -0.006864 +In 1.47403 4.38041 1.44433 0.002511 -0.001464 0.011101 +In 4.38041 1.47403 1.44433 -0.001464 0.002511 0.011101 +In 4.37894 4.37894 4.41319 -0.001677 -0.001677 -0.006246 +P 8.78222 8.78222 9.81237 0.007074 0.007074 0.010325 +P 8.78456 8.78456 7.76021 0.006827 0.006827 -0.008352 +P 11.69997 11.69997 8.76868 0.005149 0.005149 -0.00254 +P 0.0993 8.77753 0.11372 -0.005101 0.002485 -0.004331 +P 8.77753 0.0993 0.11372 0.002485 -0.005101 -0.004331 +P 0.09731 8.78411 5.74696 -0.005246 -0.001335 0.001044 +P 11.70051 5.86134 8.79968 0.001464 -0.00131 -0.000302 +P 8.78411 0.09731 5.74696 -0.001335 -0.005246 0.001044 +P 8.78402 5.75703 0.11081 -0.000606 0.002194 0.001023 +P 5.86134 11.70051 8.79968 -0.00131 0.001464 -0.000302 +P 5.75703 8.78402 0.11081 0.002194 -0.000606 0.001023 +P 8.77673 5.75804 5.74825 -0.000675 0.002121 -0.001137 +P 5.75804 8.77673 5.74825 0.002121 -0.000675 -0.001137 +P 5.86059 5.86059 8.76748 -0.0017 -0.0017 0.001468 +P 2.92727 8.78131 8.78226 -0.001337 -0.000502 0.001251 +P 8.78131 2.92727 8.78226 -0.000502 -0.001337 0.001251 +P 8.78131 8.78131 2.9281 -0.000337 -0.000337 0.002407 +P 2.93131 0.00634 -0.01581 -0.00088 0.00139 0.002012 +P 0.00634 2.93131 -0.01581 0.00139 -0.00088 0.002012 +P 0.02242 0.02242 2.9419 -0.005024 -0.005024 0.001024 +P 2.92237 0.00853 5.87736 0.001791 0.002052 -0.006162 +P 0.00853 2.92237 5.87736 0.002052 0.001791 -0.006162 +P 2.92243 5.84713 11.6897 0.002654 -0.001041 0.00567 +P 0.02294 5.8342 2.91703 -0.002744 0.000388 0.002028 +P 5.84713 2.92243 11.6897 -0.001041 0.002654 0.00567 +P 5.8342 0.02294 2.91703 0.000388 -0.002744 0.002028 +P 2.93053 5.84449 5.87756 0.001462 0.001074 -0.008854 +P 5.84449 2.93053 5.87756 0.001074 0.001462 -0.008854 +P 5.83209 5.83209 2.94162 0.003065 0.003065 0.00061 +P 2.92571 2.92571 8.78656 0.001088 0.001088 -0.002363 +P 2.93135 8.78112 2.93259 -0.00443 0.002473 -0.001224 +P 8.78112 2.93135 2.93259 0.002473 -0.00443 -0.001224 +P 2.92717 2.92717 2.92721 0.000657 0.000657 0.006395 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29349361 stress="1.76873 0.00975 -0.01188 0.00975 1.76873 -0.01189 -0.01188 -0.01189 6.92532" pbc="T T T" +In 10.43928 10.43928 10.53283 -0.015796 -0.015796 -0.001735 +In 10.4366 7.12515 7.03856 -0.002754 0.002175 0.002796 +In 7.12515 10.4366 7.03856 0.002175 -0.002754 0.002796 +In 7.12584 7.12584 10.52727 -0.013158 -0.013158 -0.003386 +In 1.46025 10.22329 7.31384 -0.001809 0.002282 -0.002502 +In 1.46141 7.33977 10.25201 -0.003209 -0.004396 0.003427 +In 10.22329 1.46025 7.31384 0.002282 -0.001809 -0.002502 +In 10.25003 7.31153 1.47807 -0.004662 0.003666 0.0047 +In 7.33977 1.46141 10.25201 -0.004396 -0.003209 0.003427 +In 7.31153 10.25003 1.47807 0.003666 -0.004662 0.0047 +In 10.25021 10.25021 4.37963 -0.005098 -0.005098 -0.003469 +In 10.22281 4.39263 10.2524 0.003921 0.004252 0.003271 +In 4.39263 10.22281 10.2524 0.004252 0.003921 0.003271 +In 7.31198 7.31198 4.37838 0.00548 0.00548 -0.0004 +In 7.33789 4.3924 7.31353 -0.003837 0.00383 -0.002989 +In 4.3924 7.33789 7.31353 0.00383 -0.003837 -0.002989 +In 1.46085 1.46085 10.23114 0.003587 0.003587 -0.003204 +In 1.52362 10.27468 1.5158 -0.005159 0.003495 0.000243 +In 10.27468 1.52362 1.5158 0.003495 -0.005159 0.000243 +In 1.52326 7.28609 4.34727 -0.003632 -0.001687 -0.000807 +In 1.46232 4.39062 7.34089 0.000498 -0.001079 -0.00156 +In 7.28609 1.52326 4.34727 -0.001687 -0.003632 -0.000807 +In 4.39062 1.46232 7.34089 -0.001079 0.000498 -0.00156 +In 7.28557 4.33299 1.51228 0.000707 0.003495 0.000476 +In 4.33299 7.28557 1.51228 0.003495 0.000707 0.000476 +In 10.27866 4.3356 4.34887 -0.003777 3.3e-5 -0.003548 +In 4.3356 10.27866 4.34887 3.3e-5 -0.003777 -0.003548 +In 4.39142 4.39142 10.22886 0.00116 0.00116 -0.000244 +In 1.47531 1.47531 4.41313 0.002473 0.002473 -0.007073 +In 1.4741 4.38035 1.44468 0.002205 -0.000947 0.0102 +In 4.38035 1.4741 1.44468 -0.000947 0.002205 0.0102 +In 4.37914 4.37914 4.41304 -0.002214 -0.002214 -0.005934 +P 8.78169 8.78169 9.81235 0.018431 0.018431 0.015576 +P 8.78486 8.78486 7.76047 0.007358 0.007358 -0.015277 +P 11.70012 11.70012 8.7683 0.006443 0.006443 -0.002844 +P 0.09899 8.77728 0.11364 -0.00466 0.003457 -0.006915 +P 8.77728 0.09899 0.11364 0.003457 -0.00466 -0.006915 +P 0.09719 8.78418 5.74718 -0.006213 -0.000831 0.001898 +P 11.70067 5.86113 8.79983 0.002067 -0.001492 0.00072 +P 8.78418 0.09719 5.74718 -0.000831 -0.006213 0.001898 +P 8.78417 5.75728 0.11078 -0.000331 0.000614 0.000409 +P 5.86113 11.70067 8.79983 -0.001492 0.002067 0.00072 +P 5.75728 8.78417 0.11078 0.000614 -0.000331 0.000409 +P 8.77655 5.75821 5.74826 0.001205 0.002221 0.000322 +P 5.75821 8.77655 5.74826 0.002221 0.001205 0.000322 +P 5.86032 5.86032 8.76701 0.00026 0.00026 0.005489 +P 2.92718 8.78138 8.78228 -0.000819 -0.001454 0.00071 +P 8.78138 2.92718 8.78228 -0.001454 -0.000819 0.00071 +P 8.78119 8.78119 2.92805 0.000289 0.000289 0.004394 +P 2.93153 0.00632 -0.01554 -0.003721 0.002154 0.000808 +P 0.00632 2.93153 -0.01554 0.002154 -0.003721 0.000808 +P 0.02235 0.02235 2.94202 -0.004612 -0.004612 -0.001854 +P 2.9225 0.00841 5.87699 0.002744 0.002587 -0.004937 +P 0.00841 2.9225 5.87699 0.002587 0.002744 -0.004937 +P 2.92251 5.8472 11.69027 0.003457 -0.001608 0.003375 +P 0.02299 5.83402 2.91719 -0.003363 0.001477 0.003534 +P 5.8472 2.92251 11.69027 -0.001608 0.003457 0.003375 +P 5.83402 0.02299 2.91719 0.001477 -0.003363 0.003534 +P 2.93052 5.8446 5.87718 0.000899 0.001401 -0.007806 +P 5.8446 2.93052 5.87718 0.001401 0.000899 -0.007806 +P 5.8322 5.8322 2.94154 0.002176 0.002176 -0.000887 +P 2.92585 2.92585 8.7863 0.000403 0.000403 -0.000433 +P 2.93086 8.78122 2.93222 -0.002144 0.001233 0.00132 +P 8.78122 2.93086 2.93222 0.001233 -0.002144 0.00132 +P 2.92719 2.92719 2.9274 0.000325 0.000325 0.006992 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29368678 stress="1.79051 -0.0053 -0.00118 -0.0053 1.79051 -0.00118 -0.00118 -0.00118 6.86089" pbc="T T T" +In 10.43892 10.43892 10.53192 -0.002914 -0.002914 -0.006482 +In 10.43671 7.12504 7.03962 -0.003363 -0.001685 0.000939 +In 7.12504 10.43671 7.03962 -0.001685 -0.003363 0.000939 +In 7.12502 7.12502 10.52678 -0.005395 -0.005395 -0.003541 +In 1.46098 10.22347 7.31329 -0.004193 0.004151 -0.002732 +In 1.46201 7.33929 10.25243 -0.005062 -0.004399 0.005128 +In 10.22347 1.46098 7.31329 0.004151 -0.004193 -0.002732 +In 10.2499 7.31152 1.47915 -0.001555 0.003048 -0.00134 +In 7.33929 1.46201 10.25243 -0.004399 -0.005062 0.005128 +In 7.31152 10.2499 1.47915 0.003048 -0.001555 -0.00134 +In 10.24998 10.24998 4.37915 -0.005159 -0.005159 0.002683 +In 10.22288 4.39231 10.2526 0.004043 0.005086 0.004264 +In 4.39231 10.22288 10.2526 0.005086 0.004043 0.004264 +In 7.31192 7.31192 4.37804 0.005213 0.005213 0.003548 +In 7.33793 4.39207 7.31298 -0.004356 0.003183 -0.001402 +In 4.39207 7.33793 7.31298 0.003183 -0.004356 -0.001402 +In 1.46134 1.46134 10.23104 0.002461 0.002461 -0.001804 +In 1.52253 10.27452 1.51526 -0.004522 0.004479 -0.002789 +In 10.27452 1.52253 1.51526 0.004479 -0.004522 -0.002789 +In 1.52244 7.28673 4.34753 -0.002783 -0.001623 -0.002746 +In 1.46251 4.39069 7.3403 0.001168 -0.000201 -0.003776 +In 7.28673 1.52244 4.34753 -0.001623 -0.002783 -0.002746 +In 4.39069 1.46251 7.3403 -0.000201 0.001168 -0.003776 +In 7.28644 4.33368 1.51244 0.000483 6.3e-5 0.001796 +In 4.33368 7.28644 1.51244 6.3e-5 0.000483 0.001796 +In 10.27728 4.33566 4.3484 -0.000556 -0.00095 -0.001975 +In 4.33566 10.27728 4.3484 -0.00095 -0.000556 -0.001975 +In 4.39155 4.39155 10.22941 -0.001054 -0.001054 0.00027 +In 1.47528 1.47528 4.41258 -0.000772 -0.000772 -0.003621 +In 1.47439 4.38017 1.4461 -0.000527 0.000264 0.003945 +In 4.38017 1.47439 1.4461 0.000264 -0.000527 0.003945 +In 4.37933 4.37933 4.4123 0.000516 0.000516 -0.002918 +P 8.78209 8.78209 9.81348 0.00197 0.00197 -0.017393 +P 8.78599 8.78599 7.7598 0.008525 0.008525 0.017394 +P 11.70088 11.70088 8.76738 0.002464 0.002464 0.004343 +P 0.09806 8.77708 0.11297 -0.000733 0.001162 -0.003653 +P 8.77708 0.09806 0.11297 0.001162 -0.000733 -0.003653 +P 0.0965 8.78424 5.74772 -0.004175 0.000415 0.001147 +P 11.70114 5.86063 8.80015 0.002214 -0.001179 0.00051 +P 8.78424 0.0965 5.74772 0.000415 -0.004175 0.001147 +P 8.78442 5.75778 0.11077 -0.000137 0.000724 -0.002148 +P 5.86063 11.70114 8.80015 -0.001179 0.002214 0.00051 +P 5.75778 8.78442 0.11077 0.000724 -0.000137 -0.002148 +P 8.7763 5.7587 5.74832 0.003784 0.001824 0.002394 +P 5.7587 8.7763 5.74832 0.001824 0.003784 0.002394 +P 5.85984 5.85984 8.76655 0.00067 0.00067 0.003713 +P 2.92696 8.7814 8.78238 0.001739 -0.003034 -0.000343 +P 8.7814 2.92696 8.78238 -0.003034 0.001739 -0.000343 +P 8.78099 8.78099 2.9283 0.000825 0.000825 0.00488 +P 2.93168 0.00644 -0.01498 -0.005228 0.004849 0.000635 +P 0.00644 2.93168 -0.01498 0.004849 -0.005228 0.000635 +P 0.02188 0.02188 2.9421 -0.001749 -0.001749 -0.003022 +P 2.92296 0.00839 5.87593 0.002826 0.001437 -0.002545 +P 0.00839 2.92296 5.87593 0.001437 0.002826 -0.002545 +P 2.92293 5.84721 11.6916 0.002195 -0.002703 -0.000185 +P 0.02281 5.8338 2.91776 -0.004687 0.003215 0.003182 +P 5.84721 2.92293 11.6916 -0.002703 0.002195 -0.000185 +P 5.8338 0.02281 2.91776 0.003215 -0.004687 0.003182 +P 2.93057 5.84491 5.87588 -1.6e-5 -0.000173 -0.001685 +P 5.84491 2.93057 5.87588 -0.000173 -1.6e-5 -0.001685 +P 5.83257 5.83257 2.94133 0.000917 0.000917 -0.001407 +P 2.92616 2.92616 8.78578 0.00165 0.00165 0.001892 +P 2.92978 8.7815 2.93163 0.000665 -0.002986 0.002394 +P 8.7815 2.92978 2.93163 -0.002986 0.000665 0.002394 +P 2.92727 2.92727 2.92829 -0.00036 -0.00036 0.003431 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2936992 stress="1.80078 -0.00984 0.00195 -0.00984 1.80078 0.00195 0.00195 0.00195 6.8425" pbc="T T T" +In 10.4388 10.4388 10.53162 0.001487 0.001487 -0.008011 +In 10.43675 7.125 7.03997 -0.003656 -0.002881 -0.0 +In 7.125 10.43675 7.03997 -0.002881 -0.003656 -0.0 +In 7.12474 7.12474 10.52661 -0.002854 -0.002854 -0.003561 +In 1.46122 10.22353 7.31311 -0.005176 0.004726 -0.002666 +In 1.46221 7.33913 10.25257 -0.005801 -0.004324 0.005612 +In 10.22353 1.46122 7.31311 0.004726 -0.005176 -0.002666 +In 10.24986 7.31151 1.47952 -0.000478 0.002835 -0.003578 +In 7.33913 1.46221 10.25257 -0.004324 -0.005801 0.005612 +In 7.31151 10.24986 1.47952 0.002835 -0.000478 -0.003578 +In 10.2499 10.2499 4.37898 -0.00516 -0.00516 0.004876 +In 10.2229 4.3922 10.25267 0.004071 0.005434 0.004545 +In 4.3922 10.2229 10.25267 0.005434 0.004071 0.004545 +In 7.3119 7.3119 4.37793 0.005157 0.005157 0.004985 +In 7.33794 4.39197 7.31279 -0.004537 0.003059 -0.000759 +In 4.39197 7.33794 7.31279 0.003059 -0.004537 -0.000759 +In 1.46151 1.46151 10.23101 0.00198 0.00198 -0.001328 +In 1.52217 10.27447 1.51508 -0.004032 0.004876 -0.003644 +In 10.27447 1.52217 1.51508 0.004876 -0.004032 -0.003644 +In 1.52217 7.28695 4.34762 -0.002316 -0.001752 -0.003458 +In 1.46257 4.39072 7.3401 0.001358 6.0e-5 -0.004403 +In 7.28695 1.52217 4.34762 -0.001752 -0.002316 -0.003458 +In 4.39072 1.46257 7.3401 6.0e-5 0.001358 -0.004403 +In 7.28673 4.33391 1.51249 0.0002 -0.001244 0.002219 +In 4.33391 7.28673 1.51249 -0.001244 0.0002 0.002219 +In 10.27681 4.33568 4.34824 0.000813 -0.001291 -0.001338 +In 4.33568 10.27681 4.34824 -0.001291 0.000813 -0.001338 +In 4.39159 4.39159 10.2296 -0.001797 -0.001797 0.00033 +In 1.47527 1.47527 4.4124 -0.00185 -0.00185 -0.002333 +In 1.47448 4.38011 1.44658 -0.001516 0.000703 0.001509 +In 4.38011 1.47448 1.44658 0.000703 -0.001516 0.001509 +In 4.3794 4.3794 4.41206 0.001359 0.001359 -0.001715 +P 8.78223 8.78223 9.81386 -0.00343 -0.00343 -0.028046 +P 8.78636 8.78636 7.75958 0.008921 0.008921 0.028356 +P 11.70114 11.70114 8.76707 0.001141 0.001141 0.006714 +P 0.09776 8.77701 0.11274 0.000587 0.000448 -0.002536 +P 8.77701 0.09776 0.11274 0.000448 0.000587 -0.002536 +P 0.09628 8.78426 5.7479 -0.003464 0.000827 0.00085 +P 11.70129 5.86046 8.80025 0.002225 -0.001042 0.00043 +P 8.78426 0.09628 5.7479 0.000827 -0.003464 0.00085 +P 8.7845 5.75795 0.11076 -0.000129 0.000735 -0.002976 +P 5.86046 11.70129 8.80025 -0.001042 0.002225 0.00043 +P 5.75795 8.7845 0.11076 0.000735 -0.000129 -0.002976 +P 8.77622 5.75886 5.74833 0.004602 0.00165 0.003048 +P 5.75886 8.77622 5.74833 0.00165 0.004602 0.003048 +P 5.85968 5.85968 8.7664 0.000818 0.000818 0.003169 +P 2.92688 8.7814 8.78242 0.002593 -0.003558 -0.000701 +P 8.7814 2.92688 8.78242 -0.003558 0.002593 -0.000701 +P 8.78093 8.78093 2.92838 0.001005 0.001005 0.005049 +P 2.93173 0.00648 -0.0148 -0.005748 0.005726 0.000565 +P 0.00648 2.93173 -0.0148 0.005726 -0.005748 0.000565 +P 0.02172 0.02172 2.94212 -0.000799 -0.000799 -0.003438 +P 2.92311 0.00839 5.87558 0.002843 0.001042 -0.001735 +P 0.00839 2.92311 5.87558 0.001042 0.002843 -0.001735 +P 2.92306 5.84721 11.69205 0.001782 -0.003061 -0.001391 +P 0.02275 5.83373 2.91795 -0.00514 0.003803 0.003076 +P 5.84721 2.92306 11.69205 -0.003061 0.001782 -0.001391 +P 5.83373 0.02275 2.91795 0.003803 -0.00514 0.003076 +P 2.93058 5.84502 5.87545 -0.000332 -0.000701 0.000365 +P 5.84502 2.93058 5.87545 -0.000701 -0.000332 0.000365 +P 5.83269 5.83269 2.94126 0.000494 0.000494 -0.001575 +P 2.92626 2.92626 8.78561 0.002042 0.002042 0.002674 +P 2.92943 8.78159 2.93144 0.001633 -0.00438 0.002779 +P 8.78159 2.92943 2.93144 -0.00438 0.001633 0.002779 +P 2.9273 2.9273 2.92858 -0.000588 -0.000588 0.002231 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29381743 stress="1.78492 0.00255 0.02096 0.00255 1.78492 0.02096 0.02096 0.02096 6.95707" pbc="T T T" +In 10.4386 10.4386 10.53018 0.004359 0.004359 -0.006337 +In 10.43655 7.12468 7.04089 -0.003349 -0.000937 0.000258 +In 7.12468 10.43655 7.04089 -0.000937 -0.003349 0.000258 +In 7.1238 7.1238 10.5259 0.008305 0.008305 0.000391 +In 1.46143 10.22406 7.31241 -0.002287 0.002131 0.000736 +In 1.46226 7.33837 10.25339 -0.001344 -0.001587 0.001852 +In 10.22406 1.46143 7.31241 0.002131 -0.002287 0.000736 +In 10.24971 7.31173 1.48017 0.000484 0.002493 -0.007487 +In 7.33837 1.46226 10.25339 -0.001587 -0.001344 0.001852 +In 7.31173 10.24971 1.48017 0.002493 0.000484 -0.007487 +In 10.24927 10.24927 4.37896 -0.000844 -0.000844 0.007425 +In 10.22329 4.39236 10.25322 0.002651 -0.000487 0.001704 +In 4.39236 10.22329 10.25322 -0.000487 0.002651 0.001704 +In 7.31227 7.31227 4.37804 0.001249 0.001249 0.007244 +In 7.3376 4.39193 7.31226 -0.002114 0.000954 0.00147 +In 4.39193 7.3376 7.31226 0.000954 -0.002114 0.00147 +In 1.46209 1.46209 10.23081 0.001578 0.001578 -0.00059 +In 1.52091 10.27473 1.51432 0.001515 0.000356 -0.002488 +In 10.27473 1.52091 1.51432 0.000356 0.001515 -0.002488 +In 1.52128 7.28737 4.34758 -0.001424 -0.000381 -0.000459 +In 1.46284 4.39078 7.33924 0.002212 0.000416 -0.002672 +In 7.28737 1.52128 4.34758 -0.000381 -0.001424 -0.000459 +In 4.39078 1.46284 7.33924 0.000416 0.002212 -0.002672 +In 7.2875 4.33441 1.5128 -0.000889 -0.002718 0.000157 +In 4.33441 7.2875 1.5128 -0.002718 -0.000889 0.000157 +In 10.27568 4.33563 4.34773 0.002059 -0.001299 0.001311 +In 4.33563 10.27568 4.34773 -0.001299 0.002059 0.001311 +In 4.39156 4.39156 10.2301 -0.001952 -0.001952 0.000358 +In 1.47509 1.47509 4.41174 -0.003873 -0.003873 0.001473 +In 1.47461 4.38 1.44793 -0.003383 0.002123 -0.003042 +In 4.38 1.47461 1.44793 0.002123 -0.003383 -0.003042 +In 4.37968 4.37968 4.41129 0.002836 0.002836 0.00172 +P 8.7823 8.7823 9.81257 -0.014717 -0.014717 0.027996 +P 8.78805 8.78805 7.76129 0.011569 0.011569 -0.027626 +P 11.70189 11.70189 8.76681 -0.00053 -0.00053 0.006227 +P 0.097 8.77687 0.11196 0.000998 0.000442 0.00098 +P 8.77687 0.097 0.11196 0.000442 0.000998 0.00098 +P 0.0954 8.78438 5.74844 9.6e-5 -0.001034 0.000301 +P 11.70187 5.85994 8.80056 0.001424 -0.000753 -0.001675 +P 8.78438 0.0954 5.74844 -0.001034 9.6e-5 0.000301 +P 8.7847 5.75845 0.11051 -0.001559 0.001864 -0.001719 +P 5.85994 11.70187 8.80056 -0.000753 0.001424 -0.001675 +P 5.75845 8.7847 0.11051 0.001864 -0.001559 -0.001719 +P 8.77637 5.75941 5.74863 0.002152 -0.001349 0.002381 +P 5.75941 8.77637 5.74863 -0.001349 0.002152 0.002381 +P 5.85932 5.85932 8.76626 -0.001558 -0.001558 -0.001397 +P 2.9269 8.78113 8.78245 0.001619 -0.001515 0.000555 +P 8.78113 2.9269 8.78245 -0.001515 0.001619 0.000555 +P 8.78084 8.78084 2.929 0.000788 0.000788 -0.000587 +P 2.93139 0.00705 -0.01427 -0.001706 0.00442 -4.9e-5 +P 0.00705 2.93139 -0.01427 0.00442 -0.001706 -4.9e-5 +P 0.02124 0.02124 2.94191 -0.001215 -0.001215 0.00131 +P 2.92374 0.00845 5.87452 -0.000649 -0.000157 0.000538 +P 0.00845 2.92374 5.87452 -0.000157 -0.000649 0.000538 +P 2.92357 5.84697 11.69309 -0.000924 -0.002225 -0.001533 +P 0.02219 5.83384 2.91868 -0.004691 0.002565 -0.001803 +P 5.84697 2.92357 11.69309 -0.002225 -0.000924 -0.001533 +P 5.83384 0.02219 2.91868 0.002565 -0.004691 -0.001803 +P 2.9306 5.84523 5.87435 -0.000287 -0.000812 0.003153 +P 5.84523 2.9306 5.87435 -0.000812 -0.000287 0.003153 +P 5.83305 5.83305 2.94094 0.002215 0.002215 0.001228 +P 2.92669 2.92669 8.78537 0.001454 0.001454 -0.000302 +P 2.92863 8.78148 2.93115 -0.000616 -0.00151 -0.000705 +P 8.78148 2.92863 2.93115 -0.00151 -0.000616 -0.000705 +P 2.92731 2.92731 2.92953 -0.000652 -0.000652 -0.002061 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29382105 stress="1.7872 0.00061 0.01786 0.00061 1.7872 0.01787 0.01786 0.01787 6.93906" pbc="T T T" +In 10.43864 10.43864 10.53043 0.003952 0.003952 -0.006337 +In 10.43659 7.12473 7.04073 -0.00334 -0.001194 -8.9e-5 +In 7.12473 10.43659 7.04073 -0.001194 -0.00334 -8.9e-5 +In 7.12396 7.12396 10.52602 0.006624 0.006624 -0.000171 +In 1.46139 10.22397 7.31253 -0.002844 0.002397 0.000351 +In 1.46225 7.3385 10.25325 -0.002095 -0.001872 0.002288 +In 10.22397 1.46139 7.31253 0.002397 -0.002844 0.000351 +In 10.24973 7.31169 1.48005 0.000362 0.002486 -0.007027 +In 7.3385 1.46225 10.25325 -0.001872 -0.002095 0.002288 +In 7.31169 10.24973 1.48005 0.002486 0.000362 -0.007027 +In 10.24938 10.24938 4.37896 -0.001406 -0.001406 0.006999 +In 10.22322 4.39233 10.25313 0.002797 0.000434 0.002063 +In 4.39233 10.22322 10.25313 0.000434 0.002797 0.002063 +In 7.31221 7.31221 4.37802 0.001813 0.001813 0.006846 +In 7.33766 4.39194 7.31235 -0.00245 0.001312 0.001236 +In 4.39194 7.33766 7.31235 0.001312 -0.00245 0.001236 +In 1.46199 1.46199 10.23085 0.001488 0.001488 -0.000686 +In 1.52113 10.27469 1.51445 0.000866 0.001062 -0.00252 +In 10.27469 1.52113 1.51445 0.001062 0.000866 -0.00252 +In 1.52143 7.2873 4.34759 -0.001352 -0.000735 -0.000945 +In 1.46279 4.39077 7.33939 0.001975 0.000328 -0.002736 +In 7.2873 1.52143 4.34759 -0.000735 -0.001352 -0.000945 +In 4.39077 1.46279 7.33939 0.000328 0.001975 -0.002736 +In 7.28737 4.33432 1.51275 -0.000877 -0.002585 0.000436 +In 4.33432 7.28737 1.51275 -0.002585 -0.000877 0.000436 +In 10.27587 4.33564 4.34782 0.002044 -0.001292 0.000972 +In 4.33564 10.27587 4.34782 -0.001292 0.002044 0.000972 +In 4.39156 4.39156 10.23002 -0.001926 -0.001926 0.000186 +In 1.47512 1.47512 4.41186 -0.003526 -0.003526 0.00098 +In 1.47459 4.38002 1.4477 -0.003116 0.001902 -0.002593 +In 4.38002 1.47459 1.4477 0.001902 -0.003116 -0.002593 +In 4.37963 4.37963 4.41142 0.00251 0.00251 0.001337 +P 8.78229 8.78229 9.81279 -0.012816 -0.012816 0.018579 +P 8.78776 8.78776 7.761 0.011075 0.011075 -0.017985 +P 11.70176 11.70176 8.76685 -0.000246 -0.000246 0.00632 +P 0.09713 8.7769 0.11209 0.000886 0.00045 0.000364 +P 8.7769 0.09713 0.11209 0.00045 0.000886 0.000364 +P 0.09555 8.78436 5.74834 -0.000531 -0.000716 0.000391 +P 11.70177 5.86003 8.80051 0.001553 -0.000797 -0.001318 +P 8.78436 0.09555 5.74834 -0.000716 -0.000531 0.000391 +P 8.78467 5.75836 0.11055 -0.001331 0.001698 -0.00195 +P 5.86003 11.70177 8.80051 -0.000797 0.001553 -0.001318 +P 5.75836 8.78467 0.11055 0.001698 -0.001331 -0.00195 +P 8.77635 5.75932 5.74858 0.002558 -0.000826 0.002486 +P 5.75932 8.77635 5.74858 -0.000826 0.002558 0.002486 +P 5.85938 5.85938 8.76628 -0.001157 -0.001157 -0.000633 +P 2.9269 8.78118 8.78244 0.001769 -0.001855 0.000343 +P 8.78118 2.9269 8.78244 -0.001855 0.001769 0.000343 +P 8.78085 8.78085 2.92889 0.000819 0.000819 0.000353 +P 2.93144 0.00695 -0.01436 -0.002393 0.004645 6.5e-5 +P 0.00695 2.93144 -0.01436 0.004645 -0.002393 6.5e-5 +P 0.02132 0.02132 2.94195 -0.001141 -0.001141 0.000524 +P 2.92363 0.00844 5.8747 -4.4e-5 5.0e-5 0.000137 +P 0.00844 2.92363 5.8747 5.0e-5 -4.4e-5 0.000137 +P 2.92348 5.84701 11.69291 -0.000462 -0.002378 -0.001501 +P 0.02228 5.83382 2.91856 -0.004766 0.002765 -0.000955 +P 5.84701 2.92348 11.69291 -0.002378 -0.000462 -0.001501 +P 5.83382 0.02228 2.91856 0.002765 -0.004766 -0.000955 +P 2.9306 5.84519 5.87454 -0.000302 -0.000803 0.00266 +P 5.84519 2.9306 5.87454 -0.000803 -0.000302 0.00266 +P 5.83298 5.83298 2.941 0.001905 0.001905 0.000741 +P 2.92662 2.92662 8.78541 0.001551 0.001551 0.000206 +P 2.92877 8.7815 2.9312 -0.000253 -0.002002 -0.000119 +P 8.7815 2.92877 2.9312 -0.002002 -0.000253 -0.000119 +P 2.92731 2.92731 2.92937 -0.000645 -0.000645 -0.001337 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22857269 stress="1.72951 0.20006 -0.08424 0.20006 1.72951 -0.08424 -0.08424 -0.08424 6.99833" pbc="T T T" +In 10.4367 10.4367 10.549 -0.008897 -0.008897 0.008958 +In 10.43611 7.12436 7.01136 -0.00404 0.026546 0.050772 +In 7.12436 10.43611 7.01136 0.026546 -0.00404 0.050772 +In 7.12464 7.12464 10.54922 0.019406 0.019406 -0.021624 +In 1.45632 10.21219 7.30766 -0.011142 0.025231 0.001123 +In 1.45657 7.34865 10.2523 -0.014364 -0.022246 0.023786 +In 10.21219 1.45632 7.30766 0.025231 -0.011142 0.001123 +In 10.2455 7.31516 1.47825 -0.005199 0.010703 -0.03731 +In 7.34865 1.45657 10.2523 -0.022246 -0.014364 0.023786 +In 7.31516 10.2455 1.47825 0.010703 -0.005199 -0.03731 +In 10.2465 10.2465 4.37953 0.002861 0.002861 0.0302 +In 10.21621 4.39651 10.25647 0.046343 -9.8e-5 0.029375 +In 4.39651 10.21621 10.25647 -9.8e-5 0.046343 0.029375 +In 7.31444 7.31444 4.37949 0.011886 0.011886 0.019822 +In 7.34511 4.39665 7.30378 -0.041217 -0.00681 -0.004899 +In 4.39665 7.34511 7.30378 -0.00681 -0.041217 -0.004899 +In 1.45529 1.45529 10.2342 0.01783 0.01783 0.021995 +In 1.55048 10.26482 1.55495 -0.13973 0.103889 -0.177026 +In 10.26482 1.55048 1.55495 0.103889 -0.13973 -0.177026 +In 1.53768 7.28261 4.3201 -0.103834 -0.074716 0.186155 +In 1.45533 4.39673 7.32632 0.01365 -0.033697 0.030302 +In 7.28261 1.53768 4.3201 -0.074716 -0.103834 0.186155 +In 4.39673 1.45533 7.32632 -0.033697 0.01365 0.030302 +In 7.27966 4.31897 1.53991 -0.086895 0.126004 -0.176321 +In 4.31897 7.27966 1.53991 0.126004 -0.086895 -0.176321 +In 10.29064 4.32608 4.33075 0.012609 0.073422 0.134366 +In 4.32608 10.29064 4.33075 0.073422 0.012609 0.134366 +In 4.39735 4.39735 10.23441 -0.030515 -0.030515 0.016214 +In 1.47037 1.47037 4.40133 0.049856 0.049856 0.038413 +In 1.46264 4.3939 1.45983 0.045243 -0.042927 -0.060179 +In 4.3939 1.46264 1.45983 -0.042927 0.045243 -0.060179 +In 4.38616 4.38616 4.40098 -0.052659 -0.052659 0.051986 +P 8.78105 8.78105 9.80686 -0.000922 -0.000922 0.045734 +P 8.78088 8.78088 7.75534 0.003836 0.003836 -0.039062 +P 11.6922 11.6922 8.76626 0.012389 0.012389 -0.005199 +P 0.11326 8.78681 0.1375 -0.045648 -0.022996 -0.061404 +P 8.78681 0.11326 0.1375 -0.022996 -0.045648 -0.061404 +P 0.1121 8.77449 5.71879 -0.079446 0.041764 0.106513 +P 11.69251 5.8693 8.79644 0.010234 -0.01515 -0.019442 +P 8.77449 0.1121 5.71879 0.041764 -0.079446 0.106513 +P 8.77455 5.74158 0.13622 0.040067 0.068509 -0.084037 +P 5.8693 11.69251 8.79644 -0.01515 0.010234 -0.019442 +P 5.74158 8.77455 0.13622 0.068509 0.040067 -0.084037 +P 8.78694 5.74315 5.72042 -0.069626 0.084454 0.113327 +P 5.74315 8.78694 5.72042 0.084454 -0.069626 0.113327 +P 5.86878 5.86878 8.76571 -0.015673 -0.015673 -0.000481 +P 2.93006 8.78078 8.78097 -0.009594 0.000131 -0.010385 +P 8.78078 2.93006 8.78097 0.000131 -0.009594 -0.010385 +P 8.78084 8.78084 2.93019 -0.004038 -0.004038 -0.008367 +P 2.93261 0.00228 -0.00028 0.012886 -0.007654 -0.044512 +P 0.00228 2.93261 -0.00028 -0.007654 0.012886 -0.044512 +P 0.01622 0.01622 2.94759 0.014732 0.014732 -0.049504 +P 2.91789 11.70335 5.86001 -0.022749 0.109723 0.110761 +P 11.70335 2.91789 5.86001 0.109723 -0.022749 0.110761 +P 2.91712 5.8591 11.70271 0.00594 -0.079325 -0.060647 +P 0.00929 5.84571 2.92975 0.069446 -0.025958 -0.138974 +P 5.8591 2.91712 11.70271 -0.079325 0.00594 -0.060647 +P 5.84571 0.00929 2.92975 -0.025958 0.069446 -0.138974 +P 2.931 5.84935 5.85658 0.028211 -0.024892 0.113378 +P 5.84935 2.931 5.85658 -0.024892 0.028211 0.113378 +P 5.83734 5.83734 2.94556 -0.001293 -0.001293 -0.004422 +P 2.92451 2.92451 8.78249 0.01646 0.01646 -0.014161 +P 2.94886 8.77036 2.9503 -0.06311 0.091727 -0.075533 +P 8.77036 2.94886 2.9503 0.091727 -0.06311 -0.075533 +P 2.93128 2.93128 2.92435 -0.028927 -0.028927 0.011121 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29392764 stress="1.8047 0.01829 0.01182 0.01829 1.8047 0.01182 0.01182 0.01182 6.89631" pbc="T T T" +In 10.43883 10.43883 10.52909 -0.00448 -0.00448 -0.002142 +In 10.43621 7.12445 7.04126 0.001789 -0.002052 0.002236 +In 7.12445 10.43621 7.04126 -0.002052 0.001789 0.002236 +In 7.12393 7.12393 10.52559 -0.002946 -0.002946 0.00043 +In 1.46129 10.22447 7.31216 0.001172 -0.001699 0.003381 +In 1.46211 7.33791 10.2539 0.002469 0.000571 -0.001934 +In 10.22447 1.46129 7.31216 -0.001699 0.001172 0.003381 +In 10.24967 7.31201 1.47989 -0.001663 0.002258 -0.005478 +In 7.33791 1.46211 10.2539 0.000571 0.002469 -0.001934 +In 7.31201 10.24967 1.47989 0.002258 -0.001663 -0.005478 +In 10.24891 10.24891 4.37949 0.001204 0.001204 0.004327 +In 10.22366 4.39246 10.25361 0.001092 -0.003896 -0.000706 +In 4.39246 10.22366 10.25361 -0.003896 0.001092 -0.000706 +In 7.31256 7.31256 4.37862 -0.000185 -0.000185 0.005174 +In 7.33727 4.39202 7.31213 0.000156 -0.000661 0.00226 +In 4.39202 7.33727 7.31213 -0.000661 0.000156 0.00226 +In 1.46245 1.46245 10.23068 0.002424 0.002424 -0.001089 +In 1.52046 10.27492 1.51381 0.003876 -0.00155 0.000474 +In 10.27492 1.52046 1.51381 -0.00155 0.003876 0.000474 +In 1.52081 7.28748 4.34748 -0.000773 -0.000417 0.001652 +In 1.46311 4.39084 7.33867 0.001537 -0.000317 4.4e-5 +In 7.28748 1.52081 4.34748 -0.000417 -0.000773 0.001652 +In 4.39084 1.46311 7.33867 -0.000317 0.001537 4.4e-5 +In 7.28775 4.33441 1.51297 -0.001334 -0.000835 -0.001936 +In 4.33441 7.28775 1.51297 -0.000835 -0.001334 -0.001936 +In 10.27537 4.33551 4.3476 0.000368 -0.001112 0.001013 +In 4.33551 10.27537 4.3476 -0.001112 0.000368 0.001013 +In 4.39139 4.39139 10.23032 -0.000216 -0.000216 -0.000273 +In 1.47475 1.47475 4.41155 -0.002273 -0.002273 0.000865 +In 1.47442 4.38011 1.44829 -0.002332 0.002213 -0.000954 +In 4.38011 1.47442 1.44829 0.002213 -0.002332 -0.000954 +In 4.37999 4.37999 4.41107 0.001557 0.001557 0.00116 +P 8.78133 8.78133 9.81349 0.001525 0.001525 -0.002131 +P 8.78961 8.78961 7.76059 0.014455 0.014455 0.00308 +P 11.70219 11.70219 8.7672 0.001182 0.001182 -0.000398 +P 0.09676 8.77685 0.11166 0.000387 0.002717 -0.000608 +P 8.77685 0.09676 0.11166 0.002717 0.000387 -0.000608 +P 0.095 8.78437 5.74869 0.002616 -0.002587 0.001061 +P 11.70223 5.85966 8.80059 0.000227 -0.000603 -0.002744 +P 8.78437 0.095 5.74869 -0.002587 0.002616 0.001061 +P 8.78468 5.75878 0.11025 -0.001686 -0.001254 0.001422 +P 5.85966 11.70223 8.80059 -0.000603 0.000227 -0.002744 +P 5.75878 8.78468 0.11025 -0.001254 -0.001686 0.001422 +P 8.77664 5.75958 5.74894 -0.001279 -0.004603 0.000492 +P 5.75958 8.77664 5.74894 -0.004603 -0.001279 0.000492 +P 5.85909 5.85909 8.76615 -0.001092 -0.001092 0.001442 +P 2.92704 8.78088 8.78249 -0.000897 0.001208 0.001768 +P 8.78088 2.92704 8.78249 0.001208 -0.000897 0.001768 +P 8.78086 8.78086 2.92928 0.000368 0.000368 -0.003524 +P 2.93106 0.00764 -0.01405 0.001492 0.000575 -0.00115 +P 0.00764 2.93106 -0.01405 0.000575 0.001492 -0.00115 +P 0.02095 0.02095 2.94187 -0.002758 -0.002758 0.002973 +P 2.924 0.00848 5.87409 -0.003178 -0.00014 0.002333 +P 0.00848 2.924 5.87409 -0.00014 -0.003178 0.002333 +P 2.92374 5.84668 11.6934 -0.001962 -0.000499 -0.000614 +P 0.02158 5.83411 2.91891 -0.002739 0.00077 -0.004758 +P 5.84668 2.92374 11.6934 -0.000499 -0.001962 -0.000614 +P 5.83411 0.02158 2.91891 0.00077 -0.002739 -0.004758 +P 2.93058 5.84526 5.87411 0.000243 0.000965 0.001147 +P 5.84526 2.93058 5.87411 0.000965 0.000243 0.001147 +P 5.83334 5.83334 2.94087 0.003228 0.003228 0.002869 +P 2.92699 2.92699 8.78529 -0.000593 -0.000593 -0.003336 +P 2.92828 8.78128 2.93102 -0.001981 0.002284 -0.001829 +P 8.78128 2.92828 2.93102 0.002284 -0.001981 -0.001829 +P 2.92727 2.92727 2.92981 -0.000341 -0.000341 -0.00257 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29393261 stress="1.80961 0.02122 0.01067 0.02122 1.80961 0.01067 0.01067 0.01067 6.88714" pbc="T T T" +In 10.43888 10.43888 10.52874 -0.006536 -0.006536 -0.0014 +In 10.43611 7.12438 7.04139 0.002902 -0.00227 0.003027 +In 7.12438 10.43611 7.04139 -0.00227 0.002902 0.003027 +In 7.12392 7.12392 10.52548 -0.005375 -0.005375 0.000462 +In 1.46126 10.2246 7.31206 0.002144 -0.002572 0.004089 +In 1.46208 7.33776 10.25408 0.003603 0.001011 -0.002814 +In 10.2246 1.46126 7.31206 -0.002572 0.002144 0.004089 +In 10.24966 7.3121 1.47984 -0.002155 0.002286 -0.005214 +In 7.33776 1.46208 10.25408 0.001011 0.003603 -0.002814 +In 7.3121 10.24966 1.47984 0.002286 -0.002155 -0.005214 +In 10.24879 10.24879 4.37963 0.001712 0.001712 0.003926 +In 10.22378 4.39249 10.25373 0.000812 -0.004946 -0.001274 +In 4.39249 10.22378 10.25373 -0.004946 0.000812 -0.001274 +In 7.31265 7.31265 4.37878 -0.000597 -0.000597 0.005009 +In 7.33717 4.39205 7.31208 0.00067 -0.001115 0.00252 +In 4.39205 7.33717 7.31208 -0.001115 0.00067 0.00252 +In 1.46257 1.46257 10.23064 0.002802 0.002802 -0.001203 +In 1.52028 10.27498 1.51365 0.00447 -0.002127 0.001058 +In 10.27498 1.52028 1.51365 -0.002127 0.00447 0.001058 +In 1.52064 7.28753 4.34746 -0.000794 -0.0003 0.002245 +In 1.46319 4.39085 7.33848 0.001559 -0.000471 0.000567 +In 7.28753 1.52064 4.34746 -0.0003 -0.000794 0.002245 +In 4.39085 1.46319 7.33848 -0.000471 0.001559 0.000567 +In 7.28785 4.33443 1.51302 -0.00132 -0.000408 -0.002428 +In 4.33443 7.28785 1.51302 -0.000408 -0.00132 -0.002428 +In 10.27524 4.33548 4.34754 -0.00021 -0.001114 0.000955 +In 4.33548 10.27524 4.34754 -0.001114 -0.00021 0.000955 +In 4.39135 4.39135 10.23041 0.000115 0.000115 -0.00028 +In 1.47465 1.47465 4.41147 -0.002099 -0.002099 0.000772 +In 1.47437 4.38013 1.44844 -0.002183 0.002331 -0.000439 +In 4.38013 1.47437 1.44844 0.002331 -0.002183 -0.000439 +In 4.38009 4.38009 4.41098 0.001444 0.001444 0.001054 +P 8.78108 8.78108 9.81367 0.005223 0.005223 -0.00772 +P 8.79009 8.79009 7.76049 0.015393 0.015393 0.007978 +P 11.7023 11.7023 8.76729 0.001443 0.001443 -0.002173 +P 0.09667 8.77684 0.11155 0.000345 0.0032 -0.000771 +P 8.77684 0.09667 0.11155 0.0032 0.000345 -0.000771 +P 0.09486 8.78437 5.74878 0.003365 -0.003014 0.001178 +P 11.70235 5.85957 8.80061 -0.000157 -0.000525 -0.003016 +P 8.78437 0.09486 5.74878 -0.003014 0.003365 0.001178 +P 8.78469 5.75889 0.11017 -0.00167 -0.002036 0.00236 +P 5.85957 11.70235 8.80061 -0.000525 -0.000157 -0.003016 +P 5.75889 8.78469 0.11017 -0.002036 -0.00167 0.00236 +P 8.77671 5.75964 5.74904 -0.002276 -0.005496 2.5e-5 +P 5.75964 8.77671 5.74904 -0.005496 -0.002276 2.5e-5 +P 5.85901 5.85901 8.76612 -0.001026 -0.001026 0.001887 +P 2.92708 8.7808 8.7825 -0.001542 0.001986 0.002128 +P 8.7808 2.92708 8.7825 0.001986 -0.001542 0.002128 +P 8.78086 8.78086 2.92938 0.000285 0.000285 -0.004457 +P 2.93096 0.00782 -0.01397 0.002508 -0.000501 -0.001475 +P 0.00782 2.93096 -0.01397 -0.000501 0.002508 -0.001475 +P 0.02085 0.02085 2.94185 -0.003099 -0.003099 0.003518 +P 2.92409 0.0085 5.87393 -0.004046 -0.000189 0.002919 +P 0.0085 2.92409 5.87393 -0.000189 -0.004046 0.002919 +P 2.9238 5.8466 11.69352 -0.002403 -3.0e-6 -0.000428 +P 0.0214 5.83418 2.91901 -0.002157 0.000259 -0.005711 +P 5.8466 2.9238 11.69352 -3.0e-6 -0.002403 -0.000428 +P 5.83418 0.0214 2.91901 0.000259 -0.002157 -0.005711 +P 2.93058 5.84527 5.87399 0.000404 0.001365 0.000849 +P 5.84527 2.93058 5.87399 0.001365 0.000404 0.000849 +P 5.83343 5.83343 2.94084 0.003513 0.003513 0.003465 +P 2.92708 2.92708 8.78526 -0.001165 -0.001165 -0.004188 +P 2.92815 8.78122 2.93098 -0.002322 0.003328 -0.002215 +P 8.78122 2.92815 2.93098 0.003328 -0.002322 -0.002215 +P 2.92726 2.92726 2.92993 -0.000261 -0.000261 -0.002919 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29406408 stress="1.81149 0.02067 0.00768 0.02067 1.81149 0.00768 0.00768 0.00768 6.89697" pbc="T T T" +In 10.43854 10.43854 10.52749 -0.004994 -0.004994 0.002077 +In 10.43602 7.12395 7.04208 0.001346 -0.001528 0.000805 +In 7.12395 10.43602 7.04208 -0.001528 0.001346 0.000805 +In 7.12347 7.12347 10.52515 -0.005056 -0.005056 0.002405 +In 1.46135 10.22483 7.31206 0.002646 -0.004805 0.004885 +In 1.46225 7.33733 10.25442 0.00319 0.002991 -0.004638 +In 10.22483 1.46135 7.31206 -0.004805 0.002646 0.004885 +In 10.24944 7.31255 1.47929 -0.002543 0.001757 -0.003312 +In 7.33733 1.46225 10.25442 0.002991 0.00319 -0.004638 +In 7.31255 10.24944 1.47929 0.001757 -0.002543 -0.003312 +In 10.24852 10.24852 4.38039 0.001428 0.001428 0.001186 +In 10.22422 4.39221 10.25404 -0.001342 -0.004015 -0.002642 +In 4.39221 10.22422 10.25404 -0.004015 -0.001342 -0.002642 +In 7.31291 7.31291 4.37969 0.000138 0.000138 0.001431 +In 7.33689 4.39203 7.31209 0.002753 -0.003495 0.003843 +In 4.39203 7.33689 7.31209 -0.003495 0.002753 0.003843 +In 1.46318 1.46318 10.2304 0.00111 0.00111 -0.000618 +In 1.52006 10.27501 1.51318 0.002964 -0.000313 0.002468 +In 10.27501 1.52006 1.51318 -0.000313 0.002964 0.002468 +In 1.52004 7.28767 4.34755 0.000521 -0.001163 9.2e-5 +In 1.46358 4.39087 7.33791 -0.000613 -0.000876 0.000981 +In 7.28767 1.52004 4.34755 -0.001163 0.000521 9.2e-5 +In 4.39087 1.46358 7.33791 -0.000876 -0.000613 0.000981 +In 7.28807 4.33447 1.51302 -0.002253 -0.000112 -0.000883 +In 4.33447 7.28807 1.51302 -0.000112 -0.002253 -0.000883 +In 10.27479 4.33528 4.34742 0.001118 -0.001623 -1.0e-5 +In 4.33528 10.27479 4.34742 -0.001623 0.001118 -1.0e-5 +In 4.39121 4.39121 10.23065 -0.000268 -0.000268 -0.000188 +In 1.47416 1.47416 4.41127 -0.000176 -0.000176 -0.000602 +In 1.47406 4.38039 1.44891 -0.000716 0.000936 0.000609 +In 4.38039 1.47406 1.44891 0.000936 -0.000716 0.000609 +In 4.38051 4.38051 4.41077 -0.000287 -0.000287 -0.000401 +P 8.78068 8.78068 9.81366 0.003385 0.003385 -0.003061 +P 8.79289 8.79289 7.76077 0.019917 0.019917 0.001064 +P 11.70277 11.70277 8.76741 0.000723 0.000723 -0.003622 +P 0.09638 8.77705 0.11112 0.001707 0.002463 -0.002478 +P 8.77705 0.09638 0.11112 0.002463 0.001707 -0.002478 +P 0.09465 8.78415 5.74916 0.003354 -0.002653 0.003245 +P 11.70273 5.85921 8.80044 0.000269 -0.001781 0.000323 +P 8.78415 0.09465 5.74916 -0.002653 0.003354 0.003245 +P 8.78457 5.75909 0.1101 -0.000363 -0.003824 0.000151 +P 5.85921 11.70273 8.80044 -0.001781 0.000269 0.000323 +P 5.75909 8.78457 0.1101 -0.003824 -0.000363 0.000151 +P 8.77678 5.75943 5.74935 -0.003032 -0.004348 0.000821 +P 5.75943 8.77678 5.74935 -0.004348 -0.003032 0.000821 +P 5.85867 5.85867 8.76615 -0.001385 -0.001385 0.000548 +P 2.92709 8.78069 8.7827 -0.001554 0.002509 0.001869 +P 8.78069 2.92709 8.7827 0.002509 -0.001554 0.001869 +P 8.7809 8.7809 2.92936 -0.00026 -0.00026 -0.002166 +P 2.93083 0.00838 -0.01382 0.003171 -0.002215 -0.001405 +P 0.00838 2.93083 -0.01382 -0.002215 0.003171 -0.001405 +P 0.0203 0.0203 2.94205 -0.002184 -0.002184 0.001075 +P 2.92408 0.00852 5.87364 -0.003457 -0.000672 0.003624 +P 0.00852 2.92408 5.87364 -0.000672 -0.003457 0.003624 +P 2.92384 5.84632 11.69391 -0.00199 0.001044 -0.000506 +P 0.02063 5.83444 2.91886 -0.000777 4.8e-5 -0.004561 +P 5.84632 2.92384 11.69391 0.001044 -0.00199 -0.000506 +P 5.83444 0.02063 2.91886 4.8e-5 -0.000777 -0.004561 +P 2.9306 5.84544 5.87369 0.00089 0.001831 -0.00038 +P 5.84544 2.9306 5.87369 0.001831 0.00089 -0.00038 +P 5.83402 5.83402 2.94101 0.002236 0.002236 0.002385 +P 2.92731 2.92731 8.78483 -0.000499 -0.000499 -0.003971 +P 2.92755 8.78129 2.93065 -0.000737 0.001417 -0.000777 +P 8.78129 2.92755 2.93065 0.001417 -0.000737 -0.000777 +P 2.92721 2.92721 2.93009 4.5e-5 4.5e-5 -0.00179 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29433327 stress="1.81803 0.0185 -0.00151 0.0185 1.81803 -0.00151 -0.00151 -0.00151 6.92603" pbc="T T T" +In 10.43749 10.43749 10.52374 0.000343 0.000343 0.0118 +In 10.43574 7.12269 7.04415 -0.004206 0.001449 -0.006408 +In 7.12269 10.43574 7.04415 0.001449 -0.004206 -0.006408 +In 7.12212 7.12212 10.52415 -0.003647 -0.003647 0.007767 +In 1.4616 10.2255 7.31206 0.003639 -0.01112 0.006645 +In 1.46276 7.33605 10.25544 0.001472 0.008666 -0.009607 +In 10.2255 1.4616 7.31206 -0.01112 0.003639 0.006645 +In 10.24878 7.31391 1.47763 -0.003253 -0.000279 0.003193 +In 7.33605 1.46276 10.25544 0.008666 0.001472 -0.009607 +In 7.31391 10.24878 1.47763 -0.000279 -0.003253 0.003193 +In 10.24771 10.24771 4.38268 0.000262 0.000262 -0.007285 +In 10.22555 4.39136 10.25498 -0.007684 -0.000608 -0.006394 +In 4.39136 10.22555 10.25498 -0.000608 -0.007684 -0.006394 +In 7.31368 7.31368 4.3824 0.002495 0.002495 -0.00947 +In 7.33606 4.39198 7.31213 0.00874 -0.010331 0.007507 +In 4.39198 7.33606 7.31213 -0.010331 0.00874 0.007507 +In 1.46502 1.46502 10.22969 -0.004317 -0.004317 0.001279 +In 1.51939 10.27511 1.51179 -0.002091 0.005447 0.006636 +In 10.27511 1.51939 1.51179 0.005447 -0.002091 0.006636 +In 1.51825 7.28807 4.34782 0.004601 -0.00378 -0.00681 +In 1.46475 4.39092 7.3362 -0.007273 -0.002079 0.002212 +In 7.28807 1.51825 4.34782 -0.00378 0.004601 -0.00681 +In 4.39092 1.46475 7.3362 -0.002079 -0.007273 0.002212 +In 7.28874 4.3346 1.513 -0.004786 0.000714 0.004244 +In 4.3346 7.28874 1.513 0.000714 -0.004786 0.004244 +In 10.27344 4.33469 4.34707 0.005124 -0.003005 -0.003015 +In 4.33469 10.27344 4.34707 -0.003005 0.005124 -0.003015 +In 4.3908 4.3908 10.23137 -0.001581 -0.001581 0.000177 +In 1.4727 1.4727 4.41066 0.005849 0.005849 -0.004787 +In 1.47311 4.38117 1.45032 0.003952 -0.003524 0.00371 +In 4.38117 1.47311 1.45032 -0.003524 0.003952 0.00371 +In 4.38178 4.38178 4.41012 -0.005554 -0.005554 -0.004896 +P 8.77945 8.77945 9.81364 -0.002307 -0.002307 0.010775 +P 8.80127 8.80127 7.76161 0.033477 0.033477 -0.018749 +P 11.70419 11.70419 8.76777 -0.001654 -0.001654 -0.007979 +P 0.09551 8.77768 0.10984 0.0059 9.1e-5 -0.007519 +P 8.77768 0.09551 0.10984 9.1e-5 0.0059 -0.007519 +P 0.09403 8.78347 5.75032 0.003327 -0.001365 0.009254 +P 11.70387 5.85815 8.79993 0.001412 -0.005454 0.010501 +P 8.78347 0.09403 5.75032 -0.001365 0.003327 0.009254 +P 8.78421 5.7597 0.10989 0.003614 -0.009242 -0.00641 +P 5.85815 11.70387 8.79993 -0.005454 0.001412 0.010501 +P 5.7597 8.78421 0.10989 -0.009242 0.003614 -0.00641 +P 8.77699 5.7588 5.75029 -0.005433 -0.000824 0.003219 +P 5.7588 8.77699 5.75029 -0.000824 -0.005433 0.003219 +P 5.85767 5.85767 8.76626 -0.002444 -0.002444 -0.003541 +P 2.9271 8.78039 8.78332 -0.001497 0.003994 0.001053 +P 8.78039 2.9271 8.78332 0.003994 -0.001497 0.001053 +P 8.78099 8.78099 2.92931 -0.001845 -0.001845 0.004844 +P 2.93043 0.01004 -0.01336 0.005171 -0.007451 -0.00123 +P 0.01004 2.93043 -0.01336 -0.007451 0.005171 -0.00123 +P 0.01862 0.01862 2.94267 0.000743 0.000743 -0.006451 +P 2.92406 0.00858 5.87277 -0.001788 -0.00216 0.005807 +P 0.00858 2.92406 5.87277 -0.00216 -0.001788 0.005807 +P 2.92393 5.84548 11.69506 -0.000865 0.004227 -0.000875 +P 0.01831 5.83523 2.91843 0.003465 -0.000613 -0.001077 +P 5.84548 2.92393 11.69506 0.004227 -0.000865 -0.000875 +P 5.83523 0.01831 2.91843 -0.000613 0.003465 -0.001077 +P 2.93066 5.84592 5.87278 0.002343 0.003106 -0.003819 +P 5.84592 2.93066 5.87278 0.003106 0.002343 -0.003819 +P 5.83576 5.83576 2.9415 -0.00178 -0.00178 -0.000779 +P 2.92799 2.92799 8.78353 0.001439 0.001439 -0.003128 +P 2.92576 8.78151 2.92968 0.004254 -0.004438 0.003645 +P 8.78151 2.92576 2.92968 -0.004438 0.004254 0.003645 +P 2.92704 2.92704 2.93055 0.000955 0.000955 0.001494 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29472442 stress="1.83774 0.02367 0.01508 0.02367 1.83774 0.01508 0.01508 0.01508 6.79352" pbc="T T T" +In 10.43753 10.43753 10.52499 0.002312 0.002312 -0.001773 +In 10.4353 7.12285 7.04347 0.002099 -0.012068 0.004661 +In 7.12285 10.4353 7.04347 -0.012068 0.002099 0.004661 +In 7.12173 7.12173 10.52498 -0.005822 -0.005822 -6.4e-5 +In 1.46198 10.22432 7.31276 -0.002616 0.000755 0.000944 +In 1.46291 7.33697 10.25442 0.000845 -0.001454 -0.001234 +In 10.22432 1.46198 7.31276 0.000755 -0.002616 0.000944 +In 10.24844 7.31388 1.47796 0.001825 -0.001816 -0.00585 +In 7.33697 1.46291 10.25442 -0.001454 0.000845 -0.001234 +In 7.31388 10.24844 1.47796 -0.001816 0.001825 -0.00585 +In 10.24773 10.24773 4.3819 0.003362 0.003362 0.007359 +In 10.22474 4.3913 10.2543 0.000666 -0.000781 -0.001111 +In 4.3913 10.22474 10.2543 -0.000781 0.000666 -0.001111 +In 7.31394 7.31394 4.3814 -0.004312 -0.004312 0.002877 +In 7.33698 4.39088 7.31292 -0.001898 -0.002205 0.000776 +In 4.39088 7.33698 7.31292 -0.002205 -0.001898 0.000776 +In 1.46456 1.46456 10.22982 -0.001413 -0.001413 -0.000436 +In 1.51917 10.27569 1.51249 0.004891 -0.005258 -0.000771 +In 10.27569 1.51917 1.51249 -0.005258 0.004891 -0.000771 +In 1.51874 7.28767 4.3471 -0.001815 0.001143 0.003049 +In 1.46398 4.3907 7.33643 0.001092 0.002834 -0.000703 +In 7.28767 1.51874 4.3471 0.001143 -0.001815 0.003049 +In 4.3907 1.46398 7.33643 0.002834 0.001092 -0.000703 +In 7.28824 4.33468 1.51345 -0.000796 0.001019 -0.002364 +In 4.33468 7.28824 1.51345 0.001019 -0.000796 -0.002364 +In 10.27399 4.33437 4.34675 0.00061 0.002275 0.004553 +In 4.33437 10.27399 4.34675 0.002275 0.00061 0.004553 +In 4.39063 4.39063 10.23139 -0.000373 -0.000373 0.000821 +In 1.47332 1.47332 4.41015 -0.00103 -0.00103 0.004883 +In 1.47353 4.3808 1.45071 -0.000354 0.00077 -0.005447 +In 4.3808 1.47353 1.45071 0.00077 -0.000354 -0.005447 +In 4.38119 4.38119 4.4096 0.001284 0.001284 0.004039 +P 8.77921 8.77921 9.81478 -0.001705 -0.001705 -0.045765 +P 8.80483 8.80483 7.75962 0.038917 0.038917 0.044584 +P 11.70402 11.70402 8.76693 -0.004403 -0.004403 0.001681 +P 0.09613 8.77769 0.10904 0.002956 -0.000714 0.006304 +P 8.77769 0.09613 0.10904 -0.000714 0.002956 0.006304 +P 0.09438 8.78332 5.75131 0.00463 -0.003182 -0.007876 +P 11.70402 5.85757 8.80105 -0.004723 0.004028 -0.004453 +P 8.78332 0.09438 5.75131 -0.003182 0.00463 -0.007876 +P 8.7846 5.75872 0.10921 -0.002726 -0.002093 0.004532 +P 5.85757 11.70402 8.80105 0.004028 -0.004723 -0.004453 +P 5.75872 8.7846 0.10921 -0.002093 -0.002726 0.004532 +P 8.77641 5.75871 5.75063 -0.000745 -0.004442 -0.004081 +P 5.75871 8.77641 5.75063 -0.004442 -0.000745 -0.004081 +P 5.85741 5.85741 8.76589 -0.000654 -0.000654 -0.000451 +P 2.92694 8.78081 8.78343 3.2e-5 0.001463 0.001914 +P 8.78081 2.92694 8.78343 0.001463 3.2e-5 0.001914 +P 8.78079 8.78079 2.92982 0.001455 0.001455 -0.003075 +P 2.93098 0.00925 -0.01349 0.001379 -0.001591 0.000611 +P 0.00925 2.93098 -0.01349 -0.001591 0.001379 0.000611 +P 0.0187 0.0187 2.94199 0.002497 0.002497 0.00529 +P 2.92387 0.00835 5.87339 -0.005199 -0.002869 -0.000131 +P 0.00835 2.92387 5.87339 -0.002869 -0.005199 -0.000131 +P 2.92384 5.84593 11.69497 -0.002846 0.00235 -0.001636 +P 0.01868 5.83517 2.91832 0.000473 -0.000768 -0.001941 +P 5.84593 2.92384 11.69497 0.00235 -0.002846 -0.001636 +P 5.83517 0.01868 2.91832 -0.000768 0.000473 -0.001941 +P 2.93091 5.84625 5.87238 -0.001701 -0.002696 0.002533 +P 5.84625 2.93091 5.87238 -0.002696 -0.001701 0.002533 +P 5.83557 5.83557 2.94142 -0.001232 -0.001232 0.001962 +P 2.92814 2.92814 8.7832 -0.002893 -0.002893 0.00083 +P 2.92621 8.78104 2.93006 0.00037 0.003167 -0.002455 +P 8.78104 2.92621 2.93006 0.003167 0.00037 -0.002455 +P 2.92715 2.92715 2.93071 -0.000302 -0.000302 -0.002416 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29472447 stress="1.83689 0.02334 0.0149 0.02334 1.83689 0.0149 0.0149 0.0149 6.78699" pbc="T T T" +In 10.43753 10.43753 10.52505 0.002318 0.002318 -0.002433 +In 10.43528 7.12285 7.04344 0.002468 -0.012732 0.005231 +In 7.12285 10.43528 7.04344 -0.012732 0.002468 0.005231 +In 7.12171 7.12171 10.52501 -0.005874 -0.005874 -0.000378 +In 1.462 10.22427 7.31279 -0.002871 0.001279 0.000673 +In 1.46292 7.33701 10.25437 0.000825 -0.001888 -0.000909 +In 10.22427 1.462 7.31279 0.001279 -0.002871 0.000673 +In 10.24842 7.31388 1.47798 0.002118 -0.001823 -0.006358 +In 7.33701 1.46292 10.25437 -0.001888 0.000825 -0.000909 +In 7.31388 10.24842 1.47798 -0.001823 0.002118 -0.006358 +In 10.24774 10.24774 4.38187 0.003448 0.003448 0.008144 +In 10.2247 4.3913 10.25427 0.001031 -0.000815 -0.000897 +In 4.3913 10.2247 10.25427 -0.000815 0.001031 -0.000897 +In 7.31395 7.31395 4.38135 -0.004592 -0.004592 0.003449 +In 7.33703 4.39083 7.31296 -0.002399 -0.001824 0.000442 +In 4.39083 7.33703 7.31296 -0.001824 -0.002399 0.000442 +In 1.46454 1.46454 10.22983 -0.001182 -0.001182 -0.000455 +In 1.51916 10.27572 1.51252 0.005142 -0.005733 -0.001125 +In 10.27572 1.51916 1.51252 -0.005733 0.005142 -0.001125 +In 1.51876 7.28765 4.34706 -0.002153 0.001355 0.003544 +In 1.46394 4.39069 7.33644 0.001465 0.003113 -0.000898 +In 7.28765 1.51876 4.34706 0.001355 -0.002153 0.003544 +In 4.39069 1.46394 7.33644 0.003113 0.001465 -0.000898 +In 7.28821 4.33468 1.51347 -0.000667 0.001061 -0.002681 +In 4.33468 7.28821 1.51347 0.001061 -0.000667 -0.002681 +In 10.27401 4.33435 4.34674 0.000433 0.002524 0.004943 +In 4.33435 10.27401 4.34674 0.002524 0.000433 0.004943 +In 4.39062 4.39062 10.23139 -0.000179 -0.000179 0.000894 +In 1.47335 1.47335 4.41013 -0.00141 -0.00141 0.005321 +In 1.47355 4.38078 1.45073 -0.000559 0.000968 -0.005847 +In 4.38078 1.47355 1.45073 0.000968 -0.000559 -0.005847 +In 4.38116 4.38116 4.40958 0.001591 0.001591 0.00438 +P 8.7792 8.7792 9.81483 -0.001671 -0.001671 -0.048295 +P 8.80499 8.80499 7.75953 0.039192 0.039192 0.047288 +P 11.70401 11.70401 8.76689 -0.004515 -0.004515 0.002197 +P 0.09616 8.77769 0.109 0.002783 -0.000709 0.006903 +P 8.77769 0.09616 0.109 -0.000709 0.002783 0.006903 +P 0.0944 8.78332 5.75135 0.004672 -0.003295 -0.008603 +P 11.70402 5.85755 8.8011 -0.004995 0.004411 -0.005143 +P 8.78332 0.0944 5.75135 -0.003295 0.004672 -0.008603 +P 8.78461 5.75867 0.10917 -0.003049 -0.001768 0.005014 +P 5.85755 11.70402 8.8011 0.004411 -0.004995 -0.005143 +P 5.75867 8.78461 0.10917 -0.001768 -0.003049 0.005014 +P 8.77638 5.75871 5.75065 -0.000471 -0.004602 -0.004387 +P 5.75871 8.77638 5.75065 -0.004602 -0.000471 -0.004387 +P 5.8574 5.8574 8.76587 -0.000598 -0.000598 -0.000217 +P 2.92694 8.78083 8.78344 8.2e-5 0.001317 0.001926 +P 8.78083 2.92694 8.78344 0.001317 8.2e-5 0.001926 +P 8.78078 8.78078 2.92985 0.001572 0.001572 -0.003429 +P 2.931 0.00921 -0.0135 0.001138 -0.001312 0.000719 +P 0.00921 2.931 -0.0135 -0.001312 0.001138 0.000719 +P 0.0187 0.0187 2.94196 0.002552 0.002552 0.005761 +P 2.92386 0.00834 5.87342 -0.005285 -0.002909 -0.000397 +P 0.00834 2.92386 5.87342 -0.002909 -0.005285 -0.000397 +P 2.92383 5.84595 11.69497 -0.002882 0.002228 -0.00164 +P 0.0187 5.83516 2.91831 0.00035 -0.000798 -0.001948 +P 5.84595 2.92383 11.69497 0.002228 -0.002882 -0.00164 +P 5.83516 0.0187 2.91831 -0.000798 0.00035 -0.001948 +P 2.93092 5.84626 5.87236 -0.001931 -0.002935 0.002782 +P 5.84626 2.93092 5.87236 -0.002935 -0.001931 0.002782 +P 5.83556 5.83556 2.94142 -0.001204 -0.001204 0.002017 +P 2.92815 2.92815 8.78318 -0.003098 -0.003098 0.001028 +P 2.92623 8.78102 2.93008 0.00017 0.003484 -0.002694 +P 8.78102 2.92623 2.93008 0.003484 0.00017 -0.002694 +P 2.92715 2.92715 2.93071 -0.000363 -0.000363 -0.002571 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29500574 stress="1.81235 0.02046 0.01899 0.02046 1.81235 0.01899 0.01899 0.01899 6.85216" pbc="T T T" +In 10.43763 10.43763 10.52551 -0.001632 -0.001632 -0.004595 +In 10.43517 7.12249 7.04332 -0.000532 -0.010673 0.005253 +In 7.12249 10.43517 7.04332 -0.010673 -0.000532 0.005253 +In 7.12135 7.12135 10.52536 -0.002428 -0.002428 -0.002403 +In 1.46207 10.2238 7.31312 -0.005889 0.004637 -0.002036 +In 1.46302 7.33735 10.2539 -0.000602 -0.004742 0.002586 +In 10.2238 1.46207 7.31312 0.004637 -0.005889 -0.002036 +In 10.24834 7.31381 1.47791 0.003248 -0.001982 -0.007667 +In 7.33735 1.46302 10.2539 -0.004742 -0.000602 0.002586 +In 7.31381 10.24834 1.47791 -0.001982 0.003248 -0.007667 +In 10.24787 10.24787 4.38181 0.003613 0.003613 0.011258 +In 10.22438 4.39124 10.25394 0.003958 -1.7e-5 0.002009 +In 4.39124 10.22438 10.25394 -1.7e-5 0.003958 0.002009 +In 7.31391 7.31391 4.38104 -0.005227 -0.005227 0.006422 +In 7.33734 4.3903 7.31332 -0.006002 0.001352 -0.002508 +In 4.3903 7.33734 7.31332 0.001352 -0.006002 -0.002508 +In 1.4643 1.4643 10.22987 -0.000599 -0.000599 -0.000345 +In 1.51924 10.27577 1.51279 0.006345 -0.007097 -0.002641 +In 10.27577 1.51924 1.51279 -0.007097 0.006345 -0.002641 +In 1.5189 7.28753 4.34687 -0.002729 0.002172 0.00454 +In 1.46366 4.3907 7.33651 0.003316 0.003179 -0.001856 +In 7.28753 1.5189 4.34687 0.002172 -0.002729 0.00454 +In 4.3907 1.46366 7.33651 0.003179 0.003316 -0.001856 +In 7.28797 4.33475 1.51357 0.000579 -9.3e-5 -0.003474 +In 4.33475 7.28797 1.51357 -9.3e-5 0.000579 -0.003474 +In 10.27426 4.3343 4.34677 -0.000393 0.003171 0.005529 +In 4.3343 10.27426 4.34677 0.003171 -0.000393 0.005529 +In 4.39054 4.39054 10.23143 -0.000193 -0.000193 0.001222 +In 1.47357 1.47357 4.41009 -0.003291 -0.003291 0.007427 +In 1.47371 4.38065 1.4507 -0.002108 0.002329 -0.007887 +In 4.38065 1.47371 1.4507 0.002329 -0.002108 -0.007887 +In 4.38096 4.38096 4.40951 0.003234 0.003234 0.006628 +P 8.77904 8.77904 9.81368 -0.002736 -0.002736 -0.01246 +P 8.80786 8.80786 7.76029 0.044239 0.044239 0.0134 +P 11.70378 11.70378 8.7666 -0.004299 -0.004299 0.005056 +P 0.09653 8.77767 0.10889 0.000479 -0.00097 0.008913 +P 8.77767 0.09653 0.10889 -0.00097 0.000479 0.008913 +P 0.09471 8.78314 5.75148 0.002018 -0.004219 -0.010576 +P 11.70392 5.85745 8.8014 -0.005028 0.005833 -0.007838 +P 8.78314 0.09471 5.75148 -0.004219 0.002018 -0.010576 +P 8.78467 5.75819 0.10905 -0.004616 0.002305 0.006496 +P 5.85745 11.70392 8.8014 0.005833 -0.005028 -0.007838 +P 5.75819 8.78467 0.10905 0.002305 -0.004616 0.006496 +P 8.77612 5.75852 5.75065 0.000117 -0.004354 -0.004445 +P 5.75852 8.77612 5.75065 -0.004354 0.000117 -0.004445 +P 5.85727 5.85727 8.7657 -0.000466 -0.000466 0.000146 +P 2.92687 8.78106 8.78355 0.00042 -0.000136 0.001365 +P 8.78106 2.92687 8.78355 -0.000136 0.00042 0.001365 +P 8.78075 8.78075 2.92995 0.00249 0.00249 -0.005201 +P 2.93128 0.00883 -0.01353 -0.001202 0.001453 0.000485 +P 0.00883 2.93128 -0.01353 0.001453 -0.001202 0.000485 +P 0.01882 0.01882 2.94186 0.00268 0.00268 0.007553 +P 2.9236 0.00815 5.87367 -0.004559 -0.002132 -0.001455 +P 0.00815 2.9236 5.87367 -0.002132 -0.004559 -0.001455 +P 2.92369 5.84622 11.69487 -0.002404 0.000613 -0.002212 +P 0.01887 5.83511 2.91819 -0.000769 -0.000813 -0.001763 +P 5.84622 2.92369 11.69487 0.000613 -0.002404 -0.002212 +P 5.83511 0.01887 2.91819 -0.000813 -0.000769 -0.001763 +P 2.93096 5.84631 5.87228 -0.003195 -0.004109 0.004525 +P 5.84631 2.93096 5.87228 -0.004109 -0.003195 0.004525 +P 5.83544 5.83544 2.94145 -0.001254 -0.001254 0.002298 +P 2.92811 2.92811 8.78307 -0.004009 -0.004009 0.00236 +P 2.92643 8.78093 2.93016 8.5e-5 0.004314 -0.003051 +P 8.78093 2.92643 2.93016 0.004314 8.5e-5 -0.003051 +P 2.92718 2.92718 2.9307 -0.000682 -0.000682 -0.00335 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29529697 stress="1.75258 0.01449 0.02554 0.01449 1.75258 0.02554 0.02554 0.02554 7.02413" pbc="T T T" +In 10.43787 10.43787 10.52669 -0.01206 -0.01206 -0.010873 +In 10.43489 7.12154 7.04303 -0.008342 -0.004701 0.005398 +In 7.12154 10.43489 7.04303 -0.004701 -0.008342 0.005398 +In 7.1204 7.1204 10.52624 0.006836 0.006836 -0.008172 +In 1.46225 10.2226 7.31396 -0.013876 0.013655 -0.009391 +In 1.46326 7.3382 10.25269 -0.004525 -0.012497 0.012161 +In 10.2226 1.46225 7.31396 0.013655 -0.013876 -0.009391 +In 10.24815 7.31361 1.47773 0.006278 -0.002278 -0.010942 +In 7.3382 1.46326 10.25269 -0.012497 -0.004525 0.012161 +In 7.31361 10.24815 1.47773 -0.002278 0.006278 -0.010942 +In 10.2482 10.2482 4.38167 0.00373 0.00373 0.019445 +In 10.22357 4.3911 10.25311 0.011895 0.002139 0.010016 +In 4.3911 10.22357 10.25311 0.002139 0.011895 0.010016 +In 7.3138 7.3138 4.38022 -0.006781 -0.006781 0.014446 +In 7.33816 4.38892 7.31424 -0.015617 0.010032 -0.010522 +In 4.38892 7.33816 7.31424 0.010032 -0.015617 -0.010522 +In 1.46369 1.46369 10.22998 0.001242 0.001242 -0.000219 +In 1.51945 10.27591 1.51347 0.009309 -0.010658 -0.006864 +In 10.27591 1.51945 1.51347 -0.010658 0.009309 -0.006864 +In 1.51925 7.2872 4.34638 -0.004459 0.00443 0.007429 +In 1.46293 4.39073 7.33669 0.00838 0.00326 -0.004425 +In 7.2872 1.51925 4.34638 0.00443 -0.004459 0.007429 +In 4.39073 1.46293 7.33669 0.00326 0.00838 -0.004425 +In 7.28735 4.33493 1.51384 0.004076 -0.003232 -0.005698 +In 4.33493 7.28735 1.51384 -0.003232 0.004076 -0.005698 +In 10.2749 4.33417 4.34685 -0.002812 0.004866 0.006999 +In 4.33417 10.2749 4.34685 0.004866 -0.002812 0.006999 +In 4.39034 4.39034 10.23153 -0.000103 -0.000103 0.001913 +In 1.47413 1.47413 4.40999 -0.008518 -0.008518 0.012972 +In 1.47413 4.38032 1.45063 -0.00638 0.005977 -0.013143 +In 4.38032 1.47413 1.45063 0.005977 -0.00638 -0.013143 +In 4.38044 4.38044 4.40931 0.007708 0.007708 0.012614 +P 8.77862 8.77862 9.8107 -0.005797 -0.005797 0.081155 +P 8.81526 8.81526 7.76223 0.057488 0.057488 -0.074477 +P 11.70319 11.70319 8.76585 -0.003721 -0.003721 0.012561 +P 0.09747 8.77762 0.10861 -0.005561 -0.00159 0.013992 +P 8.77762 0.09747 0.10861 -0.00159 -0.005561 0.013992 +P 0.09551 8.78269 5.75182 -0.004757 -0.006613 -0.015623 +P 11.70364 5.85719 8.80219 -0.005152 0.009423 -0.014887 +P 8.78269 0.09551 5.75182 -0.006613 -0.004757 -0.015623 +P 8.78483 5.75694 0.10874 -0.008785 0.012827 0.010264 +P 5.85719 11.70364 8.80219 0.009423 -0.005152 -0.014887 +P 5.75694 8.78483 0.10874 0.012827 -0.008785 0.010264 +P 8.77544 5.75801 5.75064 0.001735 -0.003794 -0.004544 +P 5.75801 8.77544 5.75064 -0.003794 0.001735 -0.004544 +P 5.85693 5.85693 8.76526 -0.000213 -0.000213 0.001301 +P 2.9267 8.78164 8.78384 0.001238 -0.003942 -0.000144 +P 8.78164 2.9267 8.78384 -0.003942 0.001238 -0.000144 +P 8.78067 8.78067 2.93022 0.004776 0.004776 -0.009829 +P 2.93199 0.00783 -0.01361 -0.007334 0.008567 -7.6e-5 +P 0.00783 2.93199 -0.01361 0.008567 -0.007334 -7.6e-5 +P 0.01913 0.01913 2.94161 0.002965 0.002965 0.012114 +P 2.92293 0.00763 5.87432 -0.002538 -0.000149 -0.004218 +P 0.00763 2.92293 5.87432 -0.000149 -0.002538 -0.004218 +P 2.92334 5.84692 11.69462 -0.001087 -0.003645 -0.00364 +P 0.01931 5.83497 2.9179 -0.003649 -0.000909 -0.001253 +P 5.84692 2.92334 11.69462 -0.003645 -0.001087 -0.00364 +P 5.83497 0.01931 2.9179 -0.000909 -0.003649 -0.001253 +P 2.93107 5.84642 5.87207 -0.006551 -0.00708 0.008933 +P 5.84642 2.93107 5.87207 -0.00708 -0.006551 0.008933 +P 5.83513 5.83513 2.94153 -0.001403 -0.001403 0.002884 +P 2.92801 2.92801 8.7828 -0.006381 -0.006381 0.005811 +P 2.92695 8.78072 2.93035 -0.000232 0.006411 -0.003963 +P 8.78072 2.92695 2.93035 0.006411 -0.000232 -0.003963 +P 2.92726 2.92726 2.93065 -0.001521 -0.001521 -0.00536 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29543995 stress="1.75 0.01306 0.02488 0.01306 1.75 0.02488 0.02488 0.02488 7.02447" pbc="T T T" +In 10.43785 10.43785 10.52683 -0.012914 -0.012914 -0.010279 +In 10.4348 7.12135 7.043 -0.009399 -0.004608 0.004935 +In 7.12135 10.4348 7.043 -0.004608 -0.009399 0.004935 +In 7.12027 7.12027 10.52635 0.006687 0.006687 -0.008483 +In 1.46221 10.22247 7.31406 -0.014715 0.0137 -0.009792 +In 1.46328 7.33829 10.25254 -0.004943 -0.012453 0.012404 +In 10.22247 1.46221 7.31406 0.0137 -0.014715 -0.009792 +In 10.24814 7.31357 1.47764 0.006214 -0.002257 -0.0109 +In 7.33829 1.46328 10.25254 -0.012453 -0.004943 0.012404 +In 7.31357 10.24814 1.47764 -0.002257 0.006214 -0.0109 +In 10.24827 10.24827 4.38174 0.003877 0.003877 0.019574 +In 10.22349 4.39108 10.25302 0.012105 0.002487 0.010391 +In 4.39108 10.22349 10.25302 0.002487 0.012105 0.010391 +In 7.31375 7.31375 4.38016 -0.006461 -0.006461 0.014148 +In 7.33823 4.38873 7.31435 -0.016054 0.010103 -0.010813 +In 4.38873 7.33823 7.31435 0.010103 -0.016054 -0.010813 +In 1.46359 1.46359 10.23 0.000874 0.000874 -0.000161 +In 1.51953 10.27588 1.51356 0.009464 -0.010371 -0.006654 +In 10.27588 1.51953 1.51356 -0.010371 0.009464 -0.006654 +In 1.51929 7.28717 4.34633 -0.004002 0.004238 0.006875 +In 1.46285 4.39075 7.3367 0.008151 0.002885 -0.004355 +In 7.28717 1.51929 4.34633 0.004238 -0.004002 0.006875 +In 4.39075 1.46285 7.3367 0.002885 0.008151 -0.004355 +In 7.28726 4.33494 1.51386 0.003925 -0.003532 -0.005529 +In 4.33494 7.28726 1.51386 -0.003532 0.003925 -0.005529 +In 10.275 4.33417 4.34689 -0.002465 0.004762 0.006913 +In 4.33417 10.275 4.34689 0.004762 -0.002465 0.006913 +In 4.39031 4.39031 10.23156 -0.000302 -0.000302 0.001927 +In 1.47419 1.47419 4.41004 -0.008338 -0.008338 0.013035 +In 1.47417 4.3803 1.45055 -0.006461 0.00609 -0.013332 +In 4.3803 1.47417 1.45055 0.00609 -0.006461 -0.013332 +In 4.38039 4.38039 4.40934 0.007491 0.007491 0.012759 +P 8.77852 8.77852 9.81059 -0.005925 -0.005925 0.081977 +P 8.81678 8.81678 7.7622 0.060375 0.060375 -0.075457 +P 11.70307 11.70307 8.76578 -0.003506 -0.003506 0.013587 +P 0.0976 8.7776 0.10864 -0.006206 -0.001527 0.013947 +P 8.7776 0.0976 0.10864 -0.001527 -0.006206 0.013947 +P 0.09562 8.78258 5.7518 -0.0058 -0.006827 -0.015335 +P 11.70357 5.8572 8.80225 -0.004826 0.009423 -0.015436 +P 8.78258 0.09562 5.7518 -0.006827 -0.0058 -0.015335 +P 8.78482 5.75679 0.10873 -0.008979 0.013965 0.010247 +P 5.8572 11.70357 8.80225 0.009423 -0.004826 -0.015436 +P 5.75679 8.78482 0.10873 0.013965 -0.008979 0.010247 +P 8.77533 5.75791 5.75062 0.001841 -0.003539 -0.004128 +P 5.75791 8.77533 5.75062 -0.003539 0.001841 -0.004128 +P 5.85687 5.85687 8.76519 -0.000156 -0.000156 0.00181 +P 2.92668 8.78172 8.78389 0.001265 -0.004417 -0.000539 +P 8.78172 2.92668 8.78389 -0.004417 0.001265 -0.000539 +P 8.78068 8.78068 2.93022 0.004883 0.004883 -0.009942 +P 2.93207 0.00771 -0.01363 -0.008155 0.009443 -0.000212 +P 0.00771 2.93207 -0.01363 0.009443 -0.008155 -0.000212 +P 0.0192 0.0192 2.94162 0.002795 0.002795 0.011981 +P 2.9228 0.00755 5.87441 -0.001726 0.000322 -0.004335 +P 0.00755 2.9228 5.87441 0.000322 -0.001726 -0.004335 +P 2.92327 5.84701 11.69456 -0.000556 -0.004295 -0.003695 +P 0.01937 5.83494 2.91784 -0.003842 -0.000857 -0.00107 +P 5.84701 2.92327 11.69456 -0.004295 -0.000556 -0.003695 +P 5.83494 0.01937 2.91784 -0.000857 -0.003842 -0.00107 +P 2.93105 5.8464 5.87208 -0.006836 -0.007061 0.009048 +P 5.8464 2.93105 5.87208 -0.007061 -0.006836 0.009048 +P 5.83507 5.83507 2.94156 -0.001347 -0.001347 0.002702 +P 2.92796 2.92796 8.78278 -0.006375 -0.006375 0.006129 +P 2.92704 8.78071 2.93036 -8.4e-5 0.006272 -0.003623 +P 8.78071 2.92704 2.93036 0.006272 -8.4e-5 -0.003623 +P 2.92727 2.92727 2.93061 -0.001522 -0.001522 -0.00533 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29588921 stress="1.73923 0.01067 0.02579 0.01067 1.73923 0.02579 0.02579 0.02579 7.02563" pbc="T T T" +In 10.4378 10.4378 10.52727 -0.015904 -0.015904 -0.011854 +In 10.43454 7.1208 7.04293 -0.012122 -0.001756 0.003886 +In 7.1208 10.43454 7.04293 -0.001756 -0.012122 0.003886 +In 7.11989 7.11989 10.52668 0.008181 0.008181 -0.011573 +In 1.4621 10.22206 7.31435 -0.01736 0.015689 -0.012303 +In 1.46334 7.33854 10.2521 -0.00681 -0.014248 0.015632 +In 10.22206 1.4621 7.31435 0.015689 -0.01736 -0.012303 +In 10.24813 7.31344 1.47739 0.006287 -0.001761 -0.00979 +In 7.33854 1.46334 10.2521 -0.014248 -0.00681 0.015632 +In 7.31344 10.24813 1.47739 -0.001761 0.006287 -0.00979 +In 10.2485 10.2485 4.38195 0.002673 0.002673 0.01964 +In 10.22324 4.39104 10.25274 0.014279 0.003603 0.013426 +In 4.39104 10.22324 10.25274 0.003603 0.014279 0.013426 +In 7.3136 7.3136 4.37995 -0.005163 -0.005163 0.015165 +In 7.33842 4.38818 7.31466 -0.018859 0.012972 -0.013312 +In 4.38818 7.33842 7.31466 0.012972 -0.018859 -0.013312 +In 1.4633 1.4633 10.23005 0.001414 0.001414 -0.000381 +In 1.51977 10.2758 1.5138 0.008809 -0.009553 -0.007433 +In 10.2758 1.51977 1.5138 -0.009553 0.008809 -0.007433 +In 1.5194 7.28707 4.34619 -0.003626 0.004316 0.006238 +In 1.4626 4.39082 7.33673 0.009052 0.001455 -0.004391 +In 7.28707 1.5194 4.34619 0.004316 -0.003626 0.006238 +In 4.39082 1.4626 7.33673 0.001455 0.009052 -0.004391 +In 7.287 4.33498 1.51391 0.005031 -0.005048 -0.005416 +In 4.33498 7.287 1.51391 -0.005048 0.005031 -0.005416 +In 10.27528 4.33418 4.34704 -0.003108 0.004442 0.005941 +In 4.33418 10.27528 4.34704 0.004442 -0.003108 0.005941 +In 4.3902 4.3902 10.23164 -0.0006 -0.0006 0.001419 +In 1.47435 1.47435 4.41018 -0.009303 -0.009303 0.013108 +In 1.47429 4.38021 1.45032 -0.007656 0.006803 -0.01332 +In 4.38021 1.47429 1.45032 0.006803 -0.007656 -0.01332 +In 4.38025 4.38025 4.40943 0.008044 0.008044 0.013472 +P 8.77822 8.77822 9.81026 -0.006571 -0.006571 0.085643 +P 8.82137 8.82137 7.76211 0.067778 0.067778 -0.07757 +P 11.70272 11.70272 8.76559 -0.003003 -0.003003 0.0165 +P 0.098 8.77755 0.1087 -0.008148 -0.001549 0.013907 +P 8.77755 0.098 0.1087 -0.001549 -0.008148 0.013907 +P 0.09596 8.78226 5.75174 -0.009151 -0.007744 -0.014661 +P 11.70336 5.8572 8.80243 -0.003893 0.009476 -0.01679 +P 8.78226 0.09596 5.75174 -0.007744 -0.009151 -0.014661 +P 8.78477 5.75635 0.10872 -0.009616 0.017213 0.010227 +P 5.8572 11.70336 8.80243 0.009476 -0.003893 -0.01679 +P 5.75635 8.78477 0.10872 0.017213 -0.009616 0.010227 +P 8.77501 5.7576 5.75055 0.001431 -0.002912 -0.003078 +P 5.7576 8.77501 5.75055 -0.002912 0.001431 -0.003078 +P 5.85669 5.85669 8.76499 -3.0e-6 -3.0e-6 0.002781 +P 2.92661 8.78196 8.78404 0.00132 -0.00589 -0.001678 +P 8.78196 2.92661 8.78404 -0.00589 0.00132 -0.001678 +P 8.78071 8.78071 2.93021 0.005303 0.005303 -0.010205 +P 2.93233 0.00733 -0.01367 -0.010623 0.011895 -0.000723 +P 0.00733 2.93233 -0.01367 0.011895 -0.010623 -0.000723 +P 0.0194 0.0194 2.94167 0.002206 0.002206 0.011525 +P 2.92242 0.00729 5.87468 0.000222 0.001503 -0.004585 +P 0.00729 2.92242 5.87468 0.001503 0.000222 -0.004585 +P 2.92308 5.84731 11.69439 0.000678 -0.006167 -0.003972 +P 0.01954 5.83485 2.91767 -0.004711 -0.000784 -0.000628 +P 5.84731 2.92308 11.69439 -0.006167 0.000678 -0.003972 +P 5.83485 0.01954 2.91767 -0.000784 -0.004711 -0.000628 +P 2.93101 5.84635 5.87211 -0.00768 -0.007271 0.009513 +P 5.84635 2.93101 5.87211 -0.007271 -0.00768 0.009513 +P 5.83489 5.83489 2.94165 -0.00143 -0.00143 0.002372 +P 2.92781 2.92781 8.78272 -0.006552 -0.006552 0.007043 +P 2.92729 8.78069 2.9304 0.000485 0.005709 -0.002573 +P 8.78069 2.92729 2.9304 0.005709 0.000485 -0.002573 +P 2.92729 2.92729 2.93051 -0.001696 -0.001696 -0.005321 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.23997418 stress="1.68571 -0.34904 -0.20947 -0.34904 1.68571 -0.20947 -0.20947 -0.20947 7.05868" pbc="T T T" +In 10.43704 10.43704 10.54908 -0.01854 -0.01854 0.009924 +In 10.43627 7.12395 7.01102 -0.008582 0.042904 0.073193 +In 7.12395 10.43627 7.01102 0.042904 -0.008582 0.073193 +In 7.12432 7.12432 10.54936 0.031825 0.031825 -0.031169 +In 1.45609 10.21276 7.30702 -0.009599 0.020836 0.014671 +In 1.45642 7.34796 10.25255 -0.015345 -0.014261 0.025634 +In 10.21276 1.45609 7.30702 0.020836 -0.009599 0.014671 +In 10.24545 7.31501 1.47741 -0.005833 0.016852 -0.030897 +In 7.34796 1.45642 10.25255 -0.014261 -0.015345 0.025634 +In 7.31501 10.24545 1.47741 0.016852 -0.005833 -0.030897 +In 10.24676 10.24676 4.38156 -0.001429 -0.001429 -0.003214 +In 10.21796 4.39646 10.25795 0.023348 0.001423 0.007176 +In 4.39646 10.21796 10.25795 0.001423 0.023348 0.007176 +In 7.31409 7.31409 4.3815 0.022657 0.022657 -0.016315 +In 7.34337 4.39665 7.302 -0.017059 -0.008124 0.030596 +In 4.39665 7.34337 7.302 -0.008124 -0.017059 0.030596 +In 1.45523 1.45523 10.23466 0.024432 0.024432 0.018924 +In 1.5492 10.26516 1.55275 -0.157644 0.1319 -0.186977 +In 10.26516 1.5492 1.55275 0.1319 -0.157644 -0.186977 +In 1.53261 7.27817 4.32859 -0.037796 -0.010639 0.067762 +In 1.45527 4.39629 7.32563 0.019029 -0.034465 0.05369 +In 7.27817 1.53261 4.32859 -0.010639 -0.037796 0.067762 +In 4.39629 1.45527 7.32563 -0.034465 0.019029 0.05369 +In 7.27435 4.32488 1.53327 -0.006858 0.04382 -0.098352 +In 4.32488 7.27435 1.53327 0.04382 -0.006858 -0.098352 +In 10.2986 4.33409 4.34238 -0.116239 -0.044264 -0.044876 +In 4.33409 10.2986 4.34238 -0.044264 -0.116239 -0.044876 +In 4.39709 4.39709 10.23494 -0.034191 -0.034191 0.009993 +In 1.47336 1.47336 4.40443 0.005317 0.005317 -0.011705 +In 1.46335 4.39401 1.45891 0.044043 -0.058097 -0.058923 +In 4.39401 1.46335 1.45891 -0.058097 0.044043 -0.058923 +In 4.38398 4.38398 4.40398 -0.025454 -0.025454 0.007376 +P 8.78117 8.78117 9.80616 -0.003675 -0.003675 0.074111 +P 8.78096 8.78096 7.75631 0.00352 0.00352 -0.071212 +P 11.69225 11.69225 8.76673 0.014976 0.014976 -0.016813 +P 0.11294 8.78676 0.13752 -0.052888 -0.029146 -0.080496 +P 8.78676 0.11294 0.13752 -0.029146 -0.052888 -0.080496 +P 0.11143 8.77454 5.71951 -0.08913 0.053661 0.122826 +P 11.69266 5.86931 8.79638 0.010188 -0.019853 -0.024025 +P 8.77454 0.11143 5.71951 0.053661 -0.08913 0.122826 +P 8.77462 5.74222 0.13587 0.050864 0.075217 -0.101423 +P 5.86931 11.69266 8.79638 -0.019853 0.010188 -0.024025 +P 5.74222 8.77462 0.13587 0.075217 0.050864 -0.101423 +P 8.78694 5.74426 5.72163 -0.09081 0.086582 0.121851 +P 5.74426 8.78694 5.72163 0.086582 -0.09081 0.121851 +P 5.86864 5.86864 8.76603 -0.017348 -0.017348 -0.007379 +P 2.92891 8.78082 8.78107 0.010871 -0.000598 -0.015531 +P 8.78082 2.92891 8.78107 -0.000598 0.010871 -0.015531 +P 8.78091 8.78091 2.92889 -0.00644 -0.00644 0.015921 +P 2.93346 0.00086 -0.00129 -0.001289 0.019976 -0.036537 +P 0.00086 2.93346 -0.00129 0.019976 -0.001289 -0.036537 +P 0.01481 0.01481 2.94477 0.045911 0.045911 -0.007782 +P 2.91842 11.70418 5.86007 -0.041806 0.125411 0.142637 +P 11.70418 2.91842 5.86007 0.125411 -0.041806 0.142637 +P 2.91742 5.85861 11.70309 0.001092 -0.092727 -0.086395 +P 0.01056 5.84481 2.92642 0.062758 -0.015375 -0.108845 +P 5.85861 2.91742 11.70309 -0.092727 0.001092 -0.086395 +P 5.84481 0.01056 2.92642 -0.015375 0.062758 -0.108845 +P 2.93138 5.85013 5.85834 0.028879 -0.049099 0.110082 +P 5.85013 2.93138 5.85834 -0.049099 0.028879 0.110082 +P 5.8387 5.8387 2.94214 -0.027574 -0.027574 0.064817 +P 2.925 2.925 8.78243 0.011117 0.011117 -0.017321 +P 2.93959 8.77215 2.94025 0.09405 0.053969 0.094618 +P 8.77215 2.93959 2.94025 0.053969 0.09405 0.094618 +P 2.93022 2.93022 2.92508 -0.015249 -0.015249 -0.001078 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29689049 stress="1.71421 0.00668 0.02738 0.00668 1.71421 0.02738 0.02738 0.02738 7.02094" pbc="T T T" +In 10.4377 10.4377 10.52815 -0.021809 -0.021809 -0.013834 +In 10.43401 7.11971 7.04279 -0.018189 0.003373 0.001874 +In 7.11971 10.43401 7.04279 0.003373 -0.018189 0.001874 +In 7.11913 7.11913 10.52733 0.010466 0.010466 -0.017203 +In 1.46187 10.22124 7.31493 -0.022719 0.019047 -0.016854 +In 1.46346 7.33904 10.25122 -0.01034 -0.017211 0.021219 +In 10.22124 1.46187 7.31493 0.019047 -0.022719 -0.016854 +In 10.24812 7.31318 1.47689 0.006465 -0.000897 -0.008038 +In 7.33904 1.46346 10.25122 -0.017211 -0.01034 0.021219 +In 7.31318 10.24812 1.47689 -0.000897 0.006465 -0.008038 +In 10.24895 10.24895 4.38237 0.000946 0.000946 0.020215 +In 10.22276 4.39096 10.25219 0.018154 0.005818 0.018853 +In 4.39096 10.22276 10.25219 0.005818 0.018154 0.018853 +In 7.31329 7.31329 4.37955 -0.002809 -0.002809 0.016667 +In 7.33879 4.38707 7.31529 -0.024007 0.017755 -0.017741 +In 4.38707 7.33879 7.31529 0.017755 -0.024007 -0.017741 +In 1.46271 1.46271 10.23016 0.001932 0.001932 -0.000795 +In 1.52024 10.27563 1.5143 0.008082 -0.008 -0.008511 +In 10.27563 1.52024 1.5143 -0.008 0.008082 -0.008511 +In 1.51963 7.28686 4.34591 -0.002606 0.004295 0.00471 +In 1.4621 4.39094 7.33679 0.010312 -0.001235 -0.00442 +In 7.28686 1.51963 4.34591 0.004295 -0.002606 0.00471 +In 4.39094 1.4621 7.33679 -0.001235 0.010312 -0.00442 +In 7.28649 4.33507 1.51401 0.006612 -0.007897 -0.005123 +In 4.33507 7.28649 1.51401 -0.007897 0.006612 -0.005123 +In 10.27585 4.33418 4.34732 -0.003778 0.003886 0.004328 +In 4.33418 10.27585 4.34732 0.003886 -0.003778 0.004328 +In 4.39 4.39 10.23179 -0.001365 -0.001365 0.0006 +In 1.47468 1.47468 4.41046 -0.010854 -0.010854 0.013485 +In 1.47452 4.38005 1.44986 -0.009732 0.008144 -0.01372 +In 4.38005 1.47452 1.44986 0.008144 -0.009732 -0.01372 +In 4.37995 4.37995 4.4096 0.008803 0.008803 0.015037 +P 8.77763 8.77763 9.8096 -0.007741 -0.007741 0.091386 +P 8.83053 8.83053 7.76192 0.083057 0.083057 -0.081466 +P 11.70201 11.70201 8.76519 -0.001957 -0.001957 0.02235 +P 0.09879 8.77746 0.10882 -0.012037 -0.001584 0.013813 +P 8.77746 0.09879 0.10882 -0.001584 -0.012037 0.013813 +P 0.09664 8.78161 5.75163 -0.015776 -0.009424 -0.013226 +P 11.70293 5.85722 8.8028 -0.001992 0.009563 -0.019604 +P 8.78161 0.09664 5.75163 -0.009424 -0.015776 -0.013226 +P 8.78467 5.75546 0.1087 -0.010805 0.02379 0.01018 +P 5.85722 11.70293 8.8028 0.009563 -0.001992 -0.019604 +P 5.75546 8.78467 0.1087 0.02379 -0.010805 0.01018 +P 8.77437 5.75698 5.75041 0.000877 -0.001612 -0.000876 +P 5.75698 8.77437 5.75041 -0.001612 0.000877 -0.000876 +P 5.85634 5.85634 8.76459 0.00028 0.00028 0.004904 +P 2.92648 8.78244 8.78433 0.00144 -0.008804 -0.003968 +P 8.78244 2.92648 8.78433 -0.008804 0.00144 -0.003968 +P 8.78077 8.78077 2.9302 0.006111 0.006111 -0.010789 +P 2.93283 0.00657 -0.01375 -0.015515 0.016858 -0.0017 +P 0.00657 2.93283 -0.01375 0.016858 -0.015515 -0.0017 +P 0.0198 0.0198 2.94176 0.001071 0.001071 0.010687 +P 2.92166 0.00677 5.87521 0.004273 0.00396 -0.005147 +P 0.00677 2.92166 5.87521 0.00396 0.004273 -0.005147 +P 2.92269 5.84791 11.69403 0.003254 -0.009934 -0.004487 +P 0.01988 5.83468 2.91733 -0.006352 -0.000599 0.000273 +P 5.84791 2.92269 11.69403 -0.009934 0.003254 -0.004487 +P 5.83468 0.01988 2.91733 -0.000599 -0.006352 0.000273 +P 2.93093 5.84626 5.87216 -0.009359 -0.007614 0.010425 +P 5.84626 2.93093 5.87216 -0.007614 -0.009359 0.010425 +P 5.83452 5.83452 2.94182 -0.001502 -0.001502 0.00166 +P 2.92752 2.92752 8.78261 -0.006838 -0.006838 0.008894 +P 2.92781 8.78066 2.93048 0.001587 0.004656 -0.000513 +P 8.78066 2.92781 2.93048 0.004656 0.001587 -0.000513 +P 2.92732 2.92732 2.9303 -0.001976 -0.001976 -0.005292 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29928581 stress="1.66662 0.00439 0.02899 0.00439 1.66662 0.02899 0.02899 0.02899 7.00123" pbc="T T T" +In 10.4375 10.4375 10.52991 -0.033655 -0.033655 -0.018119 +In 10.43296 7.11751 7.0425 -0.031329 0.014588 -0.001637 +In 7.11751 10.43296 7.0425 0.014588 -0.031329 -0.001637 +In 7.11761 7.11761 10.52865 0.014573 0.014573 -0.028279 +In 1.46143 10.2196 7.3161 -0.033665 0.025325 -0.025633 +In 1.4637 7.34005 10.24947 -0.017304 -0.022862 0.031866 +In 10.2196 1.46143 7.3161 0.025325 -0.033665 -0.025633 +In 10.24808 7.31265 1.47588 0.006833 0.000769 -0.004684 +In 7.34005 1.4637 10.24947 -0.022862 -0.017304 0.031866 +In 7.31265 10.24808 1.47588 0.000769 0.006833 -0.004684 +In 10.24984 10.24984 4.38321 -0.002175 -0.002175 0.021666 +In 10.2218 4.39079 10.25108 0.025778 0.010193 0.029436 +In 4.39079 10.2218 10.25108 0.010193 0.025778 0.029436 +In 7.31267 7.31267 4.37874 0.00183 0.00183 0.019339 +In 7.33955 4.38486 7.31656 -0.034067 0.026771 -0.026263 +In 4.38486 7.33955 7.31656 0.026771 -0.034067 -0.026263 +In 1.46154 1.46154 10.23037 0.002716 0.002716 -0.001661 +In 1.5212 10.27529 1.51528 0.006937 -0.00491 -0.010415 +In 10.27529 1.5212 1.51528 -0.00491 0.006937 -0.010415 +In 1.52009 7.28646 4.34535 -0.000545 0.004124 0.001669 +In 1.46111 4.39119 7.3369 0.012703 -0.006609 -0.004449 +In 7.28646 1.52009 4.34535 0.004124 -0.000545 0.001669 +In 4.39119 1.46111 7.3369 -0.006609 0.012703 -0.004449 +In 7.28546 4.33524 1.51422 0.00944 -0.013543 -0.004552 +In 4.33524 7.28546 1.51422 -0.013543 0.00944 -0.004552 +In 10.27699 4.3342 4.34789 -0.004675 0.002922 0.001449 +In 4.3342 10.27699 4.34789 0.002922 -0.004675 0.001449 +In 4.38958 4.38958 10.23211 -0.00275 -0.00275 -0.001182 +In 1.47533 1.47533 4.41102 -0.013707 -0.013707 0.014405 +In 1.475 4.37973 1.44894 -0.013803 0.010825 -0.014668 +In 4.37973 1.475 1.44894 0.010825 -0.013803 -0.014668 +In 4.37935 4.37935 4.40994 0.010156 0.010156 0.018136 +P 8.77644 8.77644 9.80828 -0.009726 -0.009726 0.098354 +P 8.84886 8.84886 7.76155 0.113068 0.113068 -0.086083 +P 11.70059 11.70059 8.76441 0.000255 0.000255 0.034204 +P 0.10037 8.77726 0.10907 -0.019881 -0.001752 0.013565 +P 8.77726 0.10037 0.10907 -0.001752 -0.019881 0.013565 +P 0.09799 8.78031 5.7514 -0.028966 -0.012544 -0.010185 +P 11.70208 5.85725 8.80353 0.0019 0.009659 -0.025379 +P 8.78031 0.09799 5.7514 -0.012544 -0.028966 -0.010185 +P 8.78449 5.75368 0.10866 -0.013052 0.037051 0.010031 +P 5.85725 11.70208 8.80353 0.009659 0.0019 -0.025379 +P 5.75368 8.78449 0.10866 0.037051 -0.013052 0.010031 +P 8.77309 5.75574 5.75013 -6.5e-5 0.000929 0.003669 +P 5.75574 8.77309 5.75013 0.000929 -6.5e-5 0.003669 +P 5.85564 5.85564 8.76378 0.000758 0.000758 0.009373 +P 2.9262 8.78341 8.78492 0.001681 -0.014676 -0.008615 +P 8.78341 2.9262 8.78492 -0.014676 0.001681 -0.008615 +P 8.78089 8.78089 2.93018 0.007675 0.007675 -0.012067 +P 2.93385 0.00505 -0.01392 -0.025268 0.026798 -0.003565 +P 0.00505 2.93385 -0.01392 0.026798 -0.025268 -0.003565 +P 0.02061 0.02061 2.94195 -0.001225 -0.001225 0.009029 +P 2.92014 0.00572 5.87628 0.01253 0.008926 -0.006372 +P 0.00572 2.92014 5.87628 0.008926 0.01253 -0.006372 +P 2.9219 5.84911 11.69332 0.008477 -0.017509 -0.005451 +P 0.02055 5.83434 2.91665 -0.009596 -0.000217 0.002079 +P 5.84911 2.9219 11.69332 -0.017509 0.008477 -0.005451 +P 5.83434 0.02055 2.91665 -0.000217 -0.009596 0.002079 +P 2.93076 5.84606 5.87226 -0.012757 -0.008225 0.012221 +P 5.84606 2.93076 5.87226 -0.008225 -0.012757 0.012221 +P 5.8338 5.8338 2.94216 -0.00157 -0.00157 0.000171 +P 2.92695 2.92695 8.78238 -0.007345 -0.007345 0.012648 +P 2.92885 8.78059 2.93064 0.003699 0.00259 0.003538 +P 8.78059 2.92885 2.93064 0.00259 0.003699 0.003538 +P 2.9274 2.9274 2.92989 -0.002507 -0.002507 -0.005242 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.30557533 stress="1.56157 0.02169 0.03931 0.02169 1.56157 0.03932 0.03931 0.03932 6.90424" pbc="T T T" +In 10.43709 10.43709 10.53342 -0.056528 -0.056528 -0.027713 +In 10.43086 7.11312 7.04193 -0.061536 0.042169 -0.006529 +In 7.11312 10.43086 7.04193 0.042169 -0.061536 -0.006529 +In 7.11456 7.11456 10.53128 0.022824 0.022824 -0.052459 +In 1.46053 10.21633 7.31842 -0.055751 0.038675 -0.043594 +In 1.46417 7.34207 10.24597 -0.031254 -0.0347 0.053816 +In 10.21633 1.46053 7.31842 0.038675 -0.055751 -0.043594 +In 10.24801 7.31161 1.47387 0.007633 0.004271 0.002679 +In 7.34207 1.46417 10.24597 -0.0347 -0.031254 0.053816 +In 7.31161 10.24801 1.47387 0.004271 0.007633 0.002679 +In 10.25163 10.25163 4.38489 -0.008983 -0.008983 0.024176 +In 10.21988 4.39046 10.24886 0.04149 0.01885 0.050985 +In 4.39046 10.21988 10.24886 0.01885 0.04149 0.050985 +In 7.31144 7.31144 4.37712 0.011392 0.011392 0.025269 +In 7.34106 4.38043 7.31908 -0.054621 0.046064 -0.043843 +In 4.38043 7.34106 7.31908 0.046064 -0.054621 -0.043843 +In 1.4592 1.4592 10.2308 0.004653 0.004653 -0.004399 +In 1.52312 10.27461 1.51726 0.004411 0.001554 -0.014742 +In 10.27461 1.52312 1.51726 0.001554 0.004411 -0.014742 +In 1.521 7.28565 4.34422 0.00337 0.003365 -0.00432 +In 1.45913 4.39168 7.33712 0.017855 -0.017628 -0.004284 +In 7.28565 1.521 4.34422 0.003365 0.00337 -0.00432 +In 4.39168 1.45913 7.33712 -0.017628 0.017855 -0.004284 +In 7.28341 4.33559 1.51463 0.015073 -0.025138 -0.003564 +In 4.33559 7.28341 1.51463 -0.025138 0.015073 -0.003564 +In 10.27927 4.33423 4.34902 -0.006799 0.001185 -0.004338 +In 4.33423 10.27927 4.34902 0.001185 -0.006799 -0.004338 +In 4.38875 4.38875 10.23273 -0.005544 -0.005544 -0.005562 +In 1.47663 1.47663 4.41213 -0.019618 -0.019618 0.016223 +In 1.47595 4.37908 1.4471 -0.022095 0.016223 -0.016425 +In 4.37908 1.47595 1.4471 0.016223 -0.022095 -0.016425 +In 4.37816 4.37816 4.41063 0.012974 0.012974 0.024295 +P 8.77407 8.77407 9.80563 -0.012407 -0.012407 0.094778 +P 8.88552 8.88552 7.7608 0.170075 0.170075 -0.081982 +P 11.69776 11.69776 8.76283 0.004845 0.004845 0.058326 +P 0.10354 8.77687 0.10956 -0.035678 -0.00254 0.013155 +P 8.77687 0.10354 0.10956 -0.00254 -0.035678 0.013155 +P 0.10069 8.77772 5.75094 -0.055429 -0.018285 -0.003467 +P 11.70038 5.85731 8.80498 0.010024 0.009612 -0.036961 +P 8.77772 0.10069 5.75094 -0.018285 -0.055429 -0.003467 +P 8.78411 5.75012 0.10857 -0.01704 0.06375 0.009733 +P 5.85731 11.70038 8.80498 0.009612 0.010024 -0.036961 +P 5.75012 8.78411 0.10857 0.06375 -0.01704 0.009733 +P 8.77052 5.75327 5.74958 -0.002109 0.005701 0.013134 +P 5.75327 8.77052 5.74958 0.005701 -0.002109 0.013134 +P 5.85423 5.85423 8.76216 0.001302 0.001302 0.018471 +P 2.92566 8.78533 8.78609 0.002128 -0.026416 -0.017896 +P 8.78533 2.92566 8.78609 -0.026416 0.002128 -0.017896 +P 8.78112 8.78112 2.93013 0.010729 0.010729 -0.014751 +P 2.93587 0.00201 -0.01426 -0.044671 0.046543 -0.006963 +P 0.00201 2.93587 -0.01426 0.046543 -0.044671 -0.006963 +P 0.02222 0.02222 2.94233 -0.005909 -0.005909 0.005659 +P 2.91711 0.00363 5.87843 0.028973 0.01878 -0.008922 +P 0.00363 2.91711 5.87843 0.01878 0.028973 -0.008922 +P 2.92033 5.8515 11.69189 0.018787 -0.032608 -0.007224 +P 0.02191 5.83366 2.9153 -0.016153 0.000513 0.005662 +P 5.8515 2.92033 11.69189 -0.032608 0.018787 -0.007224 +P 5.83366 0.02191 2.9153 0.000513 -0.016153 0.005662 +P 2.93044 5.84568 5.87246 -0.019649 -0.00945 0.015847 +P 5.84568 2.93044 5.87246 -0.00945 -0.019649 0.015847 +P 5.83236 5.83236 2.94284 -0.001697 -0.001697 -0.002767 +P 2.92579 2.92579 8.78193 -0.008323 -0.008323 0.020376 +P 2.93091 8.78046 2.93097 0.007901 -0.001515 0.011679 +P 8.78046 2.93091 2.93097 -0.001515 0.007901 0.011679 +P 2.92755 2.92755 2.92906 -0.003617 -0.003617 -0.005175 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3229186 stress="1.33757 0.13898 0.09127 0.13898 1.33757 0.09127 0.09127 0.09127 6.51383" pbc="T T T" +In 10.43627 10.43627 10.54045 -0.09955 -0.09955 -0.048785 +In 10.42666 7.10433 7.04079 -0.136014 0.11631 -0.008741 +In 7.10433 10.42666 7.04079 0.11631 -0.136014 -0.008741 +In 7.10847 7.10847 10.53654 0.038186 0.038186 -0.106882 +In 1.45874 10.20977 7.32308 -0.100861 0.066426 -0.079286 +In 1.46511 7.34611 10.23895 -0.059027 -0.058657 0.09799 +In 10.20977 1.45874 7.32308 0.066426 -0.100861 -0.079286 +In 10.24787 7.30951 1.46985 0.009679 0.011731 0.018315 +In 7.34611 1.46511 10.23895 -0.058657 -0.059027 0.09799 +In 7.30951 10.24787 1.46985 0.011731 0.009679 0.018315 +In 10.2552 10.2552 4.38824 -0.022745 -0.022745 0.028677 +In 10.21602 4.38979 10.24444 0.073609 0.03574 0.094054 +In 4.38979 10.21602 10.24444 0.03574 0.073609 0.094054 +In 7.30898 7.30898 4.37387 0.031074 0.031074 0.037939 +In 7.34408 4.37158 7.32413 -0.096006 0.085776 -0.07908 +In 4.37158 7.34408 7.32413 0.085776 -0.096006 -0.07908 +In 1.45452 1.45452 10.23164 0.008549 0.008549 -0.013379 +In 1.52695 10.27326 1.52121 -0.000255 0.015162 -0.024169 +In 10.27326 1.52695 1.52121 0.015162 -0.000255 -0.024169 +In 1.52283 7.28403 4.34196 0.011222 -0.000439 -0.016535 +In 1.45517 4.39267 7.33757 0.028767 -0.04037 -0.003135 +In 7.28403 1.52283 4.34196 -0.000439 0.011222 -0.016535 +In 4.39267 1.45517 7.33757 -0.04037 0.028767 -0.003135 +In 7.27931 4.33628 1.51545 0.024656 -0.048989 -0.00187 +In 4.33628 7.27931 1.51545 -0.048989 0.024656 -0.00187 +In 10.28383 4.33428 4.35129 -0.01053 -0.001303 -0.014971 +In 4.33428 10.28383 4.35129 -0.001303 -0.01053 -0.014971 +In 4.38708 4.38708 10.23398 -0.011096 -0.011096 -0.017043 +In 1.47924 1.47924 4.41436 -0.031002 -0.031002 0.020648 +In 1.47785 4.37779 1.44343 -0.038673 0.027064 -0.020362 +In 4.37779 1.47785 1.44343 0.027064 -0.038673 -0.020362 +In 4.37577 4.37577 4.412 0.018224 0.018224 0.036756 +P 8.76933 8.76933 9.80034 -0.007146 -0.007146 0.019285 +P 8.95884 8.95884 7.75929 0.261306 0.261306 -0.023127 +P 11.69209 11.69209 8.75969 0.015168 0.015168 0.108617 +P 0.10988 8.77608 0.11054 -0.067461 -0.005447 0.012481 +P 8.77608 0.10988 0.11054 -0.005447 -0.067461 0.012481 +P 0.1061 8.77252 5.75003 -0.10864 -0.026557 0.012819 +P 11.69697 5.85743 8.8079 0.027637 0.008711 -0.060711 +P 8.77252 0.1061 5.75003 -0.026557 -0.10864 0.012819 +P 8.78335 5.743 0.1084 -0.023003 0.118215 0.008837 +P 5.85743 11.69697 8.8079 0.008711 0.027637 -0.060711 +P 5.743 8.78335 0.1084 0.118215 -0.023003 0.008837 +P 8.76539 5.74832 5.74847 -0.005658 0.014152 0.033445 +P 5.74832 8.76539 5.74847 0.014152 -0.005658 0.033445 +P 5.85142 5.85142 8.75892 0.001036 0.001036 0.037664 +P 2.92458 8.78917 8.78844 0.003 -0.049945 -0.03667 +P 8.78917 2.92458 8.78844 -0.049945 0.003 -0.03667 +P 8.78159 8.78159 2.93003 0.016529 0.016529 -0.020739 +P 2.93993 -0.00406 -0.01495 -0.082884 0.085773 -0.012335 +P -0.00406 2.93993 -0.01495 0.085773 -0.082884 -0.012335 +P 0.02544 0.02544 2.94308 -0.015504 -0.015504 -0.001091 +P 2.91104 -0.00054 5.88272 0.062174 0.038545 -0.014721 +P -0.00054 2.91104 5.88272 0.038545 0.062174 -0.014721 +P 2.9172 5.85629 11.68904 0.039307 -0.062699 -0.010121 +P 0.02463 5.83229 2.91259 -0.029353 0.001965 0.012809 +P 5.85629 2.9172 11.68904 -0.062699 0.039307 -0.010121 +P 5.83229 0.02463 2.91259 0.001965 -0.029353 0.012809 +P 2.92978 5.84491 5.87287 -0.033813 -0.011534 0.023206 +P 5.84491 2.92978 5.87287 -0.011534 -0.033813 0.023206 +P 5.82947 5.82947 2.9442 -0.001657 -0.001657 -0.008657 +P 2.92347 2.92347 8.78102 -0.009676 -0.009676 0.036691 +P 2.93505 8.78019 2.93161 0.01585 -0.009228 0.028043 +P 8.78019 2.93505 2.93161 -0.009228 0.01585 0.028043 +P 2.92785 2.92785 2.92741 -0.00582 -0.00582 -0.005153 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35632912 stress="0.80568 0.64708 0.40136 0.64708 0.80568 0.40136 0.40136 0.40136 5.10477" pbc="T T T" +In 10.43463 10.43463 10.5545 -0.176976 -0.176976 -0.091754 +In 10.41827 7.08676 7.0385 -0.321026 0.338525 0.010256 +In 7.08676 10.41827 7.0385 0.338525 -0.321026 0.010256 +In 7.09629 7.09629 10.54706 0.067152 0.067152 -0.237465 +In 1.45516 10.19667 7.33238 -0.190811 0.128863 -0.150152 +In 1.467 7.35419 10.22493 -0.116041 -0.10799 0.189483 +In 10.19667 1.45516 7.33238 0.128863 -0.190811 -0.150152 +In 10.24758 7.30532 1.4618 0.016012 0.02994 0.050673 +In 7.35419 1.467 10.22493 -0.10799 -0.116041 0.189483 +In 7.30532 10.24758 1.4618 0.02994 0.016012 0.050673 +In 10.26236 10.26236 4.39496 -0.052257 -0.052257 0.031034 +In 10.20832 4.38846 10.23558 0.141275 0.069297 0.180544 +In 4.38846 10.20832 10.23558 0.069297 0.141275 0.180544 +In 7.30405 7.30405 4.36739 0.072273 0.072273 0.067321 +In 7.35012 4.35388 7.33424 -0.179369 0.170494 -0.150059 +In 4.35388 7.35012 7.33424 0.170494 -0.179369 -0.150059 +In 1.44515 1.44515 10.23334 0.015709 0.015709 -0.043911 +In 1.53461 10.27055 1.52911 -0.010179 0.042967 -0.047546 +In 10.27055 1.53461 1.52911 0.042967 -0.010179 -0.047546 +In 1.52649 7.28079 4.33744 0.029329 -0.018882 -0.044016 +In 1.44724 4.39465 7.33847 0.052468 -0.08862 0.002346 +In 7.28079 1.52649 4.33744 -0.018882 0.029329 -0.044016 +In 4.39465 1.44724 7.33847 -0.08862 0.052468 0.002346 +In 7.27109 4.33765 1.5171 0.03844 -0.099478 0.000426 +In 4.33765 7.27109 1.5171 -0.099478 0.03844 0.000426 +In 10.29294 4.3344 4.35582 -0.018602 -0.00321 -0.033224 +In 4.3344 10.29294 4.35582 -0.00321 -0.018602 -0.033224 +In 4.38376 4.38376 10.23649 -0.022256 -0.022256 -0.04886 +In 1.48446 1.48446 4.41882 -0.053109 -0.053109 0.032165 +In 1.48164 4.37521 1.43608 -0.071989 0.048776 -0.029708 +In 4.37521 1.48164 1.43608 0.048776 -0.071989 -0.029708 +In 4.371 4.371 4.41474 0.027877 0.027877 0.060473 +P 8.75984 8.75984 9.78975 0.084405 0.084405 -0.353845 +P 9.10549 9.10549 7.75629 0.279094 0.279094 0.255746 +P 11.68076 11.68076 8.75339 0.043091 0.043091 0.220083 +P 0.12255 8.7745 0.1125 -0.129809 -0.012807 0.012579 +P 8.7745 0.12255 0.1125 -0.012807 -0.129809 0.012579 +P 0.11692 8.76214 5.7482 -0.21623 -0.025003 0.057538 +P 11.69015 5.85766 8.81374 0.066909 0.005363 -0.110508 +P 8.76214 0.11692 5.7482 -0.025003 -0.21623 0.057538 +P 8.78183 5.72876 0.10807 -0.029195 0.231698 0.004436 +P 5.85766 11.69015 8.81374 0.005363 0.066909 -0.110508 +P 5.72876 8.78183 0.10807 0.231698 -0.029195 0.004436 +P 8.75514 5.73841 5.74626 -0.009045 0.028793 0.077615 +P 5.73841 8.75514 5.74626 0.028793 -0.009045 0.077615 +P 5.84579 5.84579 8.75244 -0.003673 -0.003673 0.078195 +P 2.9224 8.79686 8.79313 0.004488 -0.097459 -0.07535 +P 8.79686 2.9224 8.79313 -0.097459 0.004488 -0.07535 +P 8.78252 8.78252 2.92984 0.026742 0.026742 -0.033757 +P 2.94804 -0.01621 -0.01631 -0.156707 0.163336 -0.016787 +P -0.01621 2.94804 -0.01631 0.163336 -0.156707 -0.016787 +P 0.03188 0.03188 2.94458 -0.035195 -0.035195 -0.013641 +P 2.8989 -0.00889 5.8913 0.129242 0.078304 -0.029029 +P -0.00889 2.8989 5.8913 0.078304 0.129242 -0.029029 +P 2.91093 5.86586 11.68334 0.079964 -0.122892 -0.013627 +P 0.03006 5.82956 2.90717 -0.056706 0.005013 0.027868 +P 5.86586 2.91093 11.68334 -0.122892 0.079964 -0.013627 +P 5.82956 0.03006 2.90717 0.005013 -0.056706 0.027868 +P 2.92846 5.84338 5.87368 -0.063739 -0.013921 0.038782 +P 5.84338 2.92846 5.87368 -0.013921 -0.063739 0.038782 +P 5.8237 5.8237 2.94693 -0.001053 -0.001053 -0.019792 +P 2.91884 2.91884 8.7792 -0.008761 -0.008761 0.072283 +P 2.94332 8.77964 2.9329 0.029669 -0.022227 0.062892 +P 8.77964 2.94332 2.9329 -0.022227 0.029669 0.062892 +P 2.92845 2.92845 2.92411 -0.010289 -0.010289 -0.005136 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35649623 stress="0.80413 0.64839 0.40476 0.64839 0.80413 0.40476 0.40476 0.40476 5.09664" pbc="T T T" +In 10.43461 10.43461 10.55457 -0.177285 -0.177285 -0.091051 +In 10.41821 7.08667 7.03849 -0.322127 0.339183 0.010362 +In 7.08667 10.41821 7.03849 0.339183 -0.322127 0.010362 +In 7.09623 7.09623 10.54711 0.066924 0.066924 -0.237862 +In 1.45513 10.1966 7.33243 -0.191304 0.128587 -0.149899 +In 1.46701 7.35423 10.22486 -0.116192 -0.107839 0.189376 +In 10.1966 1.45513 7.33243 0.128587 -0.191304 -0.149899 +In 10.24758 7.30529 1.46176 0.016085 0.029896 0.050353 +In 7.35423 1.46701 10.22486 -0.107839 -0.116192 0.189376 +In 7.30529 10.24758 1.46176 0.029896 0.016085 0.050353 +In 10.2624 10.2624 4.395 -0.052072 -0.052072 0.031182 +In 10.20828 4.38846 10.23554 0.14123 0.069461 0.180463 +In 4.38846 10.20828 10.23554 0.069461 0.14123 0.180463 +In 7.30402 7.30402 4.36736 0.072287 0.072287 0.067222 +In 7.35015 4.35379 7.33429 -0.179586 0.170383 -0.150083 +In 4.35379 7.35015 7.33429 0.170383 -0.179586 -0.150083 +In 1.4451 1.4451 10.23335 0.015329 0.015329 -0.044161 +In 1.53465 10.27054 1.52915 -0.009855 0.043042 -0.047384 +In 10.27054 1.53465 1.52915 0.043042 -0.009855 -0.047384 +In 1.52651 7.28077 4.33741 0.029582 -0.019111 -0.044331 +In 1.4472 4.39466 7.33847 0.052319 -0.088755 0.002444 +In 7.28077 1.52651 4.33741 -0.019111 0.029582 -0.044331 +In 4.39466 1.4472 7.33847 -0.088755 0.052319 0.002444 +In 7.27105 4.33766 1.51711 0.038129 -0.099591 0.000536 +In 4.33766 7.27105 1.51711 -0.099591 0.038129 0.000536 +In 10.29299 4.3344 4.35585 -0.018076 -0.003185 -0.033109 +In 4.3344 10.29299 4.35585 -0.003185 -0.018076 -0.033109 +In 4.38374 4.38374 10.2365 -0.022457 -0.022457 -0.048981 +In 1.48449 1.48449 4.41884 -0.052968 -0.052968 0.032406 +In 1.48166 4.3752 1.43604 -0.071913 0.048784 -0.030134 +In 4.3752 1.48166 1.43604 0.048784 -0.071913 -0.030134 +In 4.37097 4.37097 4.41475 0.027675 0.027675 0.060784 +P 8.75979 8.75979 9.78968 0.085259 0.085259 -0.356338 +P 9.10632 9.10632 7.75628 0.278765 0.278765 0.257261 +P 11.6807 11.6807 8.75337 0.04329 0.04329 0.220725 +P 0.12262 8.77449 0.11252 -0.130045 -0.012772 0.01261 +P 8.77449 0.12262 0.11252 -0.012772 -0.130045 0.01261 +P 0.11698 8.76208 5.74819 -0.216722 -0.024881 0.057806 +P 11.69012 5.85766 8.81377 0.067098 0.005419 -0.110824 +P 8.76208 0.11698 5.74819 -0.024881 -0.216722 0.057806 +P 8.78182 5.72869 0.10806 -0.029171 0.232325 0.004388 +P 5.85766 11.69012 8.81377 0.005419 0.067098 -0.110824 +P 5.72869 8.78182 0.10806 0.232325 -0.029171 0.004388 +P 8.75508 5.73836 5.74625 -0.008998 0.028896 0.077855 +P 5.73836 8.75508 5.74625 0.028896 -0.008998 0.077855 +P 5.84576 5.84576 8.75241 -0.003691 -0.003691 0.078385 +P 2.92239 8.7969 8.79316 0.004526 -0.097608 -0.075532 +P 8.7969 2.92239 8.79316 -0.097608 0.004526 -0.075532 +P 8.78252 8.78252 2.92984 0.026844 0.026844 -0.033817 +P 2.94808 -0.01627 -0.01632 -0.157019 0.16376 -0.016784 +P -0.01627 2.94808 -0.01632 0.16376 -0.157019 -0.016784 +P 0.03191 0.03191 2.94459 -0.035245 -0.035245 -0.013675 +P 2.89884 -0.00894 5.89135 0.12962 0.078536 -0.029103 +P -0.00894 2.89884 5.89135 0.078536 0.12962 -0.029103 +P 2.9109 5.8659 11.6833 0.080227 -0.12314 -0.013648 +P 0.03009 5.82954 2.90714 -0.056771 0.005081 0.027943 +P 5.8659 2.9109 11.6833 -0.12314 0.080227 -0.013648 +P 5.82954 0.03009 2.90714 0.005081 -0.056771 0.027943 +P 2.92845 5.84337 5.87369 -0.063876 -0.013893 0.038851 +P 5.84337 2.92845 5.87369 -0.013893 -0.063876 0.038851 +P 5.82367 5.82367 2.94695 -0.000994 -0.000994 -0.019855 +P 2.91882 2.91882 8.77919 -0.008708 -0.008708 0.07247 +P 2.94337 8.77964 2.93291 0.029766 -0.022203 0.063074 +P 8.77964 2.94337 2.93291 -0.022203 0.029766 0.063074 +P 2.92846 2.92846 2.9241 -0.010254 -0.010254 -0.005153 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35691393 stress="0.79523 0.66131 0.41255 0.66131 0.79523 0.41255 0.41255 0.41255 5.0712" pbc="T T T" +In 10.43456 10.43456 10.5548 -0.178244 -0.178244 -0.091573 +In 10.41803 7.08641 7.03845 -0.325199 0.343321 0.010952 +In 7.08641 10.41803 7.03845 0.343321 -0.325199 0.010952 +In 7.09603 7.09603 10.54726 0.067278 0.067278 -0.240091 +In 1.45505 10.1964 7.33257 -0.192615 0.129497 -0.150796 +In 1.46703 7.35435 10.22464 -0.116981 -0.108441 0.190623 +In 10.1964 1.45505 7.33257 0.129497 -0.192615 -0.150796 +In 10.24758 7.30523 1.46163 0.016232 0.030222 0.050819 +In 7.35435 1.46703 10.22464 -0.108441 -0.116981 0.190623 +In 7.30523 10.24758 1.46163 0.030222 0.016232 0.050819 +In 10.26251 10.26251 4.39511 -0.052455 -0.052455 0.031145 +In 10.20817 4.38844 10.23541 0.142202 0.069887 0.181638 +In 4.38844 10.20817 10.23541 0.069887 0.142202 0.181638 +In 7.30395 7.30395 4.36726 0.072902 0.072902 0.067589 +In 7.35023 4.35351 7.33444 -0.180793 0.17151 -0.150995 +In 4.35351 7.35023 7.33444 0.17151 -0.180793 -0.150995 +In 1.44494 1.44494 10.23337 0.015303 0.015303 -0.044921 +In 1.53478 10.27049 1.52928 -0.009922 0.043418 -0.047725 +In 10.27049 1.53478 1.52928 0.043418 -0.009922 -0.047725 +In 1.52658 7.28072 4.33733 0.029855 -0.019509 -0.044745 +In 1.44707 4.39468 7.33849 0.052641 -0.089523 0.002624 +In 7.28072 1.52658 4.33733 -0.019509 0.029855 -0.044745 +In 4.39468 1.44707 7.33849 -0.089523 0.052641 0.002624 +In 7.27092 4.33767 1.51714 0.038172 -0.100305 0.000527 +In 4.33767 7.27092 1.51714 -0.100305 0.038172 0.000527 +In 10.29314 4.3344 4.35592 -0.01804 -0.003146 -0.033253 +In 4.3344 10.29314 4.35592 -0.003146 -0.01804 -0.033253 +In 4.38368 4.38368 10.23653 -0.022701 -0.022701 -0.049614 +In 1.48457 1.48457 4.41892 -0.053227 -0.053227 0.03261 +In 1.48172 4.37516 1.43591 -0.072355 0.049061 -0.030351 +In 4.37516 1.48172 1.43591 0.049061 -0.072355 -0.030351 +In 4.3709 4.3709 4.41481 0.027723 0.027723 0.061135 +P 8.75964 8.75964 9.78946 0.087742 0.087742 -0.363346 +P 9.1088 9.1088 7.75626 0.276248 0.276248 0.262504 +P 11.68052 11.68052 8.75328 0.043864 0.043864 0.222574 +P 0.12281 8.77446 0.11255 -0.130955 -0.01281 0.012678 +P 8.77446 0.12281 0.11255 -0.01281 -0.130955 0.012678 +P 0.11713 8.76191 5.74817 -0.21822 -0.024618 0.058443 +P 11.69001 5.85767 8.81385 0.067623 0.005455 -0.111693 +P 8.76191 0.11713 5.74817 -0.024618 -0.21822 0.058443 +P 8.78179 5.72847 0.10806 -0.029255 0.234123 0.004266 +P 5.85767 11.69001 8.81385 0.005455 0.067623 -0.111693 +P 5.72847 8.78179 0.10806 0.234123 -0.029255 0.004266 +P 8.75491 5.7382 5.74623 -0.008998 0.029247 0.078505 +P 5.7382 8.75491 5.74623 0.029247 -0.008998 0.078505 +P 5.84566 5.84566 8.75231 -0.003801 -0.003801 0.078959 +P 2.92236 8.79702 8.79323 0.004567 -0.098293 -0.076124 +P 8.79702 2.92236 8.79323 -0.098293 0.004567 -0.076124 +P 8.78254 8.78254 2.92983 0.026996 0.026996 -0.033966 +P 2.94819 -0.01645 -0.01634 -0.158069 0.164932 -0.016751 +P -0.01645 2.94819 -0.01634 0.164932 -0.158069 -0.016751 +P 0.03202 0.03202 2.94461 -0.03557 -0.03557 -0.013811 +P 2.89865 -0.00907 5.89149 0.130609 0.079131 -0.029374 +P -0.00907 2.89865 5.89149 0.079131 0.130609 -0.029374 +P 2.9108 5.86605 11.68321 0.080836 -0.124035 -0.013643 +P 0.03017 5.8295 2.90705 -0.057198 0.005164 0.028183 +P 5.86605 2.9108 11.68321 -0.124035 0.080836 -0.013643 +P 5.8295 0.03017 2.90705 0.005164 -0.057198 0.028183 +P 2.92842 5.84334 5.8737 -0.064323 -0.013921 0.039057 +P 5.84334 2.92842 5.8737 -0.013921 -0.064323 0.039057 +P 5.82357 5.82357 2.94699 -0.000933 -0.000933 -0.019994 +P 2.91874 2.91874 8.77917 -0.008621 -0.008621 0.07302 +P 2.94351 8.77963 2.93294 0.029925 -0.022304 0.063596 +P 8.77963 2.94351 2.93294 -0.022304 0.029925 0.063596 +P 2.92847 2.92847 2.92404 -0.010307 -0.010307 -0.005141 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35774048 stress="0.7762 0.68533 0.42839 0.68533 0.7762 0.42839 0.42839 0.42839 5.01878" pbc="T T T" +In 10.43447 10.43447 10.55525 -0.180453 -0.180453 -0.092106 +In 10.41768 7.0859 7.03838 -0.33149 0.351398 0.012254 +In 7.0859 10.41768 7.03838 0.351398 -0.33149 0.012254 +In 7.09564 7.09564 10.54757 0.06813 0.06813 -0.244323 +In 1.45489 10.19599 7.33285 -0.195084 0.131286 -0.152607 +In 1.46707 7.3546 10.22422 -0.118639 -0.109787 0.193036 +In 10.19599 1.45489 7.33285 0.131286 -0.195084 -0.152607 +In 10.24757 7.30509 1.46137 0.016437 0.030848 0.051598 +In 7.3546 1.46707 10.22422 -0.109787 -0.118639 0.193036 +In 7.30509 10.24757 1.46137 0.030848 0.016437 0.051598 +In 10.26274 10.26274 4.39534 -0.053212 -0.053212 0.030978 +In 10.20794 4.38841 10.23515 0.14407 0.070865 0.183895 +In 4.38841 10.20794 10.23515 0.070865 0.14407 0.183895 +In 7.3038 7.3038 4.36705 0.074031 0.074031 0.068254 +In 7.35039 4.35296 7.33474 -0.183189 0.173789 -0.152807 +In 4.35296 7.35039 7.33474 0.173789 -0.183189 -0.152807 +In 1.44463 1.44463 10.23342 0.015382 0.015382 -0.04614 +In 1.53503 10.27041 1.52953 -0.010164 0.044151 -0.048397 +In 10.27041 1.53503 1.52953 0.044151 -0.010164 -0.048397 +In 1.5267 7.28061 4.33717 0.030472 -0.020288 -0.045657 +In 1.44681 4.39473 7.33852 0.053216 -0.090916 0.002992 +In 7.28061 1.5267 4.33717 -0.020288 0.030472 -0.045657 +In 4.39473 1.44681 7.33852 -0.090916 0.053216 0.002992 +In 7.27065 4.3377 1.51719 0.038264 -0.101661 0.000537 +In 4.3377 7.27065 1.51719 -0.101661 0.038264 0.000537 +In 10.29344 4.3344 4.35607 -0.018051 -0.003021 -0.033527 +In 4.3344 10.29344 4.35607 -0.003021 -0.018051 -0.033527 +In 4.38356 4.38356 10.23661 -0.023153 -0.023153 -0.050711 +In 1.48474 1.48474 4.41908 -0.053643 -0.053643 0.033037 +In 1.48183 4.37508 1.43566 -0.073154 0.049572 -0.030769 +In 4.37508 1.48183 1.43566 0.049572 -0.073154 -0.030769 +In 4.37074 4.37074 4.41491 0.02786 0.02786 0.061854 +P 8.75934 8.75934 9.78903 0.092949 0.092949 -0.377765 +P 9.11376 9.11376 7.75622 0.27141 0.27141 0.272495 +P 11.68015 11.68015 8.75312 0.045005 0.045005 0.226305 +P 0.12321 8.77441 0.11262 -0.132733 -0.012883 0.012834 +P 8.77441 0.12321 0.11262 -0.012883 -0.132733 0.012834 +P 0.11745 8.76155 5.74812 -0.221281 -0.024084 0.059814 +P 11.6898 5.85768 8.81402 0.068724 0.005509 -0.113434 +P 8.76155 0.11745 5.74812 -0.024084 -0.221281 0.059814 +P 8.78173 5.72805 0.10805 -0.02939 0.237716 0.004025 +P 5.85768 11.6898 8.81402 0.005509 0.068724 -0.113434 +P 5.72805 8.78173 0.10805 0.237716 -0.02939 0.004025 +P 8.75456 5.73787 5.74617 -0.009005 0.029867 0.079805 +P 5.73787 8.75456 5.74617 0.029867 -0.009005 0.079805 +P 5.84548 5.84548 8.75211 -0.004051 -0.004051 0.080097 +P 2.92229 8.79725 8.79337 0.00464 -0.099641 -0.077305 +P 8.79725 2.92229 8.79337 -0.099641 0.00464 -0.077305 +P 8.78258 8.78258 2.92982 0.0273 0.0273 -0.034275 +P 2.94843 -0.01682 -0.01639 -0.160174 0.167277 -0.016692 +P -0.01682 2.94843 -0.01639 0.167277 -0.160174 -0.016692 +P 0.03222 0.03222 2.94466 -0.036226 -0.036226 -0.014093 +P 2.89827 -0.00933 5.89177 0.132561 0.080317 -0.029901 +P -0.00933 2.89827 5.89177 0.080317 0.132561 -0.029901 +P 2.91061 5.86634 11.68301 0.082047 -0.125822 -0.013648 +P 0.03034 5.82941 2.90687 -0.058059 0.005327 0.02866 +P 5.86634 2.91061 11.68301 -0.125822 0.082047 -0.013648 +P 5.82941 0.03034 2.90687 0.005327 -0.058059 0.02866 +P 2.92837 5.84329 5.87374 -0.06522 -0.013988 0.039472 +P 5.84329 2.92837 5.87374 -0.013988 -0.06522 0.039472 +P 5.82338 5.82338 2.94708 -0.00081 -0.00081 -0.020263 +P 2.91858 2.91858 8.77912 -0.008455 -0.008455 0.074112 +P 2.94379 8.77961 2.93299 0.030225 -0.022492 0.064653 +P 8.77961 2.94379 2.93299 -0.022492 0.030225 0.064653 +P 2.92848 2.92848 2.92393 -0.010425 -0.010425 -0.005122 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.26669671 stress="1.72184 -0.17088 -0.04653 -0.17088 1.72184 -0.04653 -0.04653 -0.04653 6.71088" pbc="T T T" +In 10.43621 10.43621 10.54961 -0.001081 -0.001081 -0.036936 +In 10.43589 7.12601 7.01464 -0.007858 0.01065 0.075218 +In 7.12601 10.43589 7.01464 0.01065 -0.007858 0.075218 +In 7.12584 7.12584 10.54782 0.005211 0.005211 -0.062194 +In 1.45552 10.21402 7.30756 4.3e-5 0.02312 0.028715 +In 1.45558 7.347 10.25394 0.000433 -0.017077 -0.007463 +In 10.21402 1.45552 7.30756 0.02312 4.3e-5 0.028715 +In 10.24514 7.31583 1.47555 -0.001348 0.01176 -0.010013 +In 7.347 1.45558 10.25394 -0.017077 0.000433 -0.007463 +In 7.31583 10.24514 1.47555 0.01176 -0.001348 -0.010013 +In 10.24677 10.24677 4.38206 0.004533 0.004533 -0.018733 +In 10.21974 4.39652 10.25881 0.011253 -0.002595 -0.024712 +In 4.39652 10.21974 10.25881 -0.002595 0.011253 -0.024712 +In 7.31513 7.31513 4.38133 0.008409 0.008409 -0.01604 +In 7.34192 4.39624 7.30297 -0.013921 -0.002134 0.04769 +In 4.39624 7.34192 7.30297 -0.002134 -0.013921 0.04769 +In 1.45645 1.45645 10.23577 0.022181 0.022181 -0.016304 +In 1.54073 10.27201 1.54247 -0.068063 0.037982 -0.092995 +In 10.27201 1.54073 1.54247 0.037982 -0.068063 -0.092995 +In 1.52901 7.27617 4.33486 -0.003772 0.028355 0.030125 +In 1.45623 4.39438 7.32815 0.027075 -0.017514 0.062138 +In 7.27617 1.52901 4.33486 0.028355 -0.003772 0.030125 +In 4.39438 1.45623 7.32815 -0.017514 0.027075 0.062138 +In 7.27225 4.32907 1.52605 0.035022 0.001952 -0.04411 +In 4.32907 7.27225 1.52605 0.001952 0.035022 -0.04411 +In 10.29529 4.33447 4.34393 -0.067464 -0.020369 -0.007224 +In 4.33447 10.29529 4.34393 -0.020369 -0.067464 -0.007224 +In 4.39525 4.39525 10.23562 -0.020913 -0.020913 -0.037306 +In 1.47462 1.47462 4.40486 -0.001914 -0.001914 -0.004261 +In 1.46584 4.39108 1.4556 0.038016 -0.053169 -0.043586 +In 4.39108 1.46584 1.4556 -0.053169 0.038016 -0.043586 +In 4.38196 4.38196 4.40535 -0.016489 -0.016489 0.009317 +P 8.78102 8.78102 9.80972 0.007178 0.007178 -0.061924 +P 8.78116 8.78116 7.753 0.003857 0.003857 0.075384 +P 11.69304 11.69304 8.76603 0.00882 0.00882 0.021492 +P 0.11013 8.78526 0.13341 -0.041614 -0.024505 -0.060464 +P 8.78526 0.11013 0.13341 -0.024505 -0.041614 -0.060464 +P 0.10665 8.7773 5.72603 -0.049073 0.032083 0.073332 +P 11.69323 5.8683 8.79513 0.012705 -0.015763 -0.007217 +P 8.7773 0.10665 5.72603 0.032083 -0.049073 0.073332 +P 8.77724 5.74628 0.13057 0.03167 0.04802 -0.071723 +P 5.8683 11.69323 8.79513 -0.015763 0.012705 -0.007217 +P 5.74628 8.77724 0.13057 0.04802 0.03167 -0.071723 +P 8.7823 5.74905 5.72825 -0.033563 0.049483 0.075724 +P 5.74905 8.7823 5.72825 0.049483 -0.033563 0.075724 +P 5.86771 5.86771 8.76576 -0.016479 -0.016479 0.022065 +P 2.92909 8.7808 8.7803 0.004928 0.001072 0.003652 +P 8.7808 2.92909 8.7803 0.001072 0.004928 0.003652 +P 8.7806 8.7806 2.92927 0.002892 0.002892 0.003485 +P 2.93367 0.00141 -0.00349 -0.003233 0.033018 -0.040163 +P 0.00141 2.93367 -0.00349 0.033018 -0.003233 -0.040163 +P 0.01669 0.01669 2.94344 0.029145 0.029145 0.021537 +P 2.91646 0.00334 5.86737 -0.007873 0.052778 0.065802 +P 0.00334 2.91646 5.86737 0.052778 -0.007873 0.065802 +P 2.91758 5.85371 11.69879 -0.000377 -0.052511 -0.058808 +P 0.01418 5.84373 2.91975 0.030221 -0.020941 -0.049387 +P 5.85371 2.91758 11.69879 -0.052511 -0.000377 -0.058808 +P 5.84373 0.01418 2.91975 -0.020941 0.030221 -0.049387 +P 2.93298 5.84788 5.86454 0.005547 -0.041561 0.067237 +P 5.84788 2.93298 5.86454 -0.041561 0.005547 0.067237 +P 5.83774 5.83774 2.94432 -0.023639 -0.023639 0.044542 +P 2.92573 2.92573 8.78153 0.002043 0.002043 0.01315 +P 2.94133 8.77549 2.94177 0.01451 0.016922 0.01328 +P 8.77549 2.94133 2.94177 0.016922 0.01451 0.01328 +P 2.92909 2.92909 2.92527 -0.006072 -0.006072 -0.007371 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.27552643 stress="1.79425 -0.00999 0.1056 -0.00999 1.79425 0.1056 0.1056 0.1056 6.39934" pbc="T T T" +In 10.4354 10.4354 10.55013 0.016006 0.016006 -0.082705 +In 10.43552 7.12802 7.01818 -0.006908 -0.021454 0.077457 +In 7.12802 10.43552 7.01818 -0.021454 -0.006908 0.077457 +In 7.12732 7.12732 10.54631 -0.021163 -0.021163 -0.092447 +In 1.45497 10.21524 7.30809 0.009712 0.025288 0.042198 +In 1.45477 7.34606 10.2553 0.015917 -0.019967 -0.039602 +In 10.21524 1.45497 7.30809 0.025288 0.009712 0.042198 +In 10.24484 7.31662 1.47374 0.003132 0.006653 0.01063 +In 7.34606 1.45477 10.2553 -0.019967 0.015917 -0.039602 +In 7.31662 10.24484 1.47374 0.006653 0.003132 0.01063 +In 10.24678 10.24678 4.38256 0.010191 0.010191 -0.033838 +In 10.22146 4.39658 10.25964 -0.00061 -0.006464 -0.05574 +In 4.39658 10.22146 10.25964 -0.006464 -0.00061 -0.05574 +In 7.31614 7.31614 4.38117 -0.005526 -0.005526 -0.015903 +In 7.34051 4.39583 7.30392 -0.010599 0.003697 0.064345 +In 4.39583 7.34051 7.30392 0.003697 -0.010599 0.064345 +In 1.45765 1.45765 10.23686 0.020063 0.020063 -0.05085 +In 1.53247 10.27869 1.53245 0.015214 -0.049346 -0.005625 +In 10.27869 1.53247 1.53245 -0.049346 0.015214 -0.005625 +In 1.5255 7.27421 4.34096 0.028678 0.064875 -0.005809 +In 1.45716 4.39252 7.3306 0.035084 -0.00029 0.070743 +In 7.27421 1.5255 4.34096 0.064875 0.028678 -0.005809 +In 4.39252 1.45716 7.3306 -0.00029 0.035084 0.070743 +In 7.2702 4.33315 1.51902 0.074391 -0.037451 0.007919 +In 4.33315 7.2702 1.51902 -0.037451 0.074391 0.007919 +In 10.29207 4.33484 4.34543 -0.020818 0.003378 0.028518 +In 4.33484 10.29207 4.34543 0.003378 -0.020818 0.028518 +In 4.39347 4.39347 10.23629 -0.007937 -0.007937 -0.084108 +In 1.47585 1.47585 4.40527 -0.008933 -0.008933 0.003126 +In 1.46826 4.38822 1.45237 0.032201 -0.048407 -0.028628 +In 4.38822 1.46826 1.45237 -0.048407 0.032201 -0.028628 +In 4.37999 4.37999 4.40668 -0.007821 -0.007821 0.011364 +P 8.78088 8.78088 9.81318 0.01804 0.01804 -0.191066 +P 8.78136 8.78136 7.74977 0.004092 0.004092 0.214726 +P 11.6938 11.6938 8.76535 0.002879 0.002879 0.058804 +P 0.10739 8.7838 0.12941 -0.030461 -0.019891 -0.040707 +P 8.7838 0.10739 0.12941 -0.019891 -0.030461 -0.040707 +P 0.102 8.77998 5.73237 -0.010345 0.01157 0.025366 +P 11.69379 5.86732 8.79391 0.015133 -0.011771 0.009199 +P 8.77998 0.102 5.73237 0.01157 -0.010345 0.025366 +P 8.77979 5.75023 0.12541 0.013109 0.021595 -0.042938 +P 5.86732 11.69379 8.79391 -0.011771 0.015133 0.009199 +P 5.75023 8.77979 0.12541 0.021595 0.013109 -0.042938 +P 8.77778 5.75371 5.73471 0.021291 0.01418 0.031542 +P 5.75371 8.77778 5.73471 0.01418 0.021291 0.031542 +P 5.8668 5.8668 8.76549 -0.015606 -0.015606 0.050767 +P 2.92926 8.78078 8.77956 -0.00082 0.002748 0.022258 +P 8.78078 2.92926 8.77956 0.002748 -0.00082 0.022258 +P 8.7803 8.7803 2.92965 0.012034 0.012034 -0.00865 +P 2.93388 0.00195 -0.00563 -0.005075 0.045601 -0.043451 +P 0.00195 2.93388 -0.00563 0.045601 -0.005075 -0.043451 +P 0.01852 0.01852 2.94215 0.012955 0.012955 0.050246 +P 2.91455 0.00985 5.87449 0.022711 -0.01711 -0.007922 +P 0.00985 2.91455 5.87449 -0.01711 0.022711 -0.007922 +P 2.91773 5.84894 11.69461 -0.002321 -0.012883 -0.031757 +P 0.01771 5.84268 2.91326 -0.000888 -0.024951 0.008016 +P 5.84894 2.91773 11.69461 -0.012883 -0.002321 -0.031757 +P 5.84268 0.01771 2.91326 -0.024951 -0.000888 0.008016 +P 2.93454 5.84569 5.87059 -0.017178 -0.034616 0.025463 +P 5.84569 2.93454 5.87059 -0.034616 -0.017178 0.025463 +P 5.8368 5.8368 2.94645 -0.019727 -0.019727 0.024484 +P 2.92645 2.92645 8.78065 -0.006762 -0.006762 0.0432 +P 2.94303 8.77876 2.94325 -0.060591 -0.020662 -0.063262 +P 8.77876 2.94303 2.94325 -0.020662 -0.060591 -0.063262 +P 2.92799 2.92799 2.92545 0.002932 0.002932 -0.013578 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.28476417 stress="1.64949 0.03839 0.07781 0.03839 1.64949 0.07781 0.07781 0.07781 7.2332" pbc="T T T" +In 10.436 10.436 10.54532 -0.003263 -0.003263 -0.046854 +In 10.43492 7.12763 7.02453 -0.010594 0.000731 0.044032 +In 7.12763 10.43492 7.02453 0.000731 -0.010594 0.044032 +In 7.12671 7.12671 10.53998 0.009124 0.009124 -0.05175 +In 1.45531 10.21734 7.3109 0.008478 0.021557 0.024851 +In 1.45536 7.34441 10.2535 0.014278 -0.01669 -0.023522 +In 10.21734 1.45531 7.3109 0.021557 0.008478 0.024851 +In 10.24489 7.31739 1.47356 0.009565 -0.009338 0.015779 +In 7.34441 1.45536 10.2535 -0.01669 0.014278 -0.023522 +In 7.31739 10.24489 1.47356 -0.009338 0.009565 0.015779 +In 10.24741 10.24741 4.38072 0.009509 0.009509 -0.015703 +In 10.22222 4.39621 10.25662 0.00397 -0.006194 -0.030461 +In 4.39621 10.22222 10.25662 -0.006194 0.00397 -0.030461 +In 7.31627 7.31627 4.38012 -0.009382 -0.009382 -0.005708 +In 7.33922 4.39587 7.30828 -0.009317 0.002772 0.033454 +In 4.39587 7.33922 7.30828 0.002772 -0.009317 0.033454 +In 1.45942 1.45942 10.23426 0.004765 0.004765 -0.031843 +In 1.5296 10.27874 1.52751 0.015533 -0.039447 -0.001586 +In 10.27874 1.5296 1.52751 -0.039447 0.015533 -0.001586 +In 1.52564 7.27728 4.34341 0.011293 0.036234 -0.001607 +In 1.45973 4.39165 7.33605 0.013304 -0.002192 0.037033 +In 7.27728 1.52564 4.34341 0.036234 0.011293 -0.001607 +In 4.39165 1.45973 7.33605 -0.002192 0.013304 0.037033 +In 7.27381 4.33274 1.51628 0.044629 -0.020118 0.001379 +In 4.33274 7.27381 1.51628 -0.020118 0.044629 0.001379 +In 10.28931 4.33522 4.34786 -0.012222 0.005386 0.015537 +In 4.33522 10.28931 4.34786 0.005386 -0.012222 0.015537 +In 4.39216 4.39216 10.23146 0.000278 0.000278 -0.041854 +In 1.47587 1.47587 4.40565 0.000531 0.000531 0.019313 +In 1.47134 4.38395 1.44914 0.012113 -0.016857 -0.014113 +In 4.38395 1.47134 1.44914 -0.016857 0.012113 -0.014113 +In 4.37861 4.37861 4.40799 -0.005817 -0.005817 0.016914 +P 8.78191 8.78191 9.80311 0.002933 0.002933 0.210459 +P 8.7817 8.7817 7.76139 0.004462 0.004462 -0.184313 +P 11.69432 11.69432 8.76863 0.015607 0.015607 0.02747 +P 0.10428 8.78191 0.12509 -0.014646 -0.005113 -0.034468 +P 8.78191 0.10428 0.12509 -0.005113 -0.014646 -0.034468 +P 0.09923 8.78192 5.73684 0.000983 -0.002895 0.016807 +P 11.69496 5.86615 8.79392 0.016426 -0.010876 0.019419 +P 8.78192 0.09923 5.73684 -0.002895 0.000983 0.016807 +P 8.78177 5.75336 0.12041 -0.003409 0.00777 -0.027759 +P 5.86615 11.69496 8.79392 -0.010876 0.016426 0.019419 +P 5.75336 8.78177 0.12041 0.00777 -0.003409 -0.027759 +P 8.777 5.75672 5.7396 0.017558 -0.005574 0.017119 +P 5.75672 8.777 5.7396 -0.005574 0.017558 0.017119 +P 5.86543 5.86543 8.76847 -0.016208 -0.016208 0.016366 +P 2.92929 8.78095 8.78058 -0.007718 0.001385 0.015428 +P 8.78095 2.92929 8.78058 0.001385 -0.007718 0.015428 +P 8.78089 8.78089 2.92929 0.008014 0.008014 -0.008922 +P 2.93367 0.00498 -0.00927 -0.011941 0.013995 -0.033481 +P 0.00498 2.93367 -0.00927 0.013995 -0.011941 -0.033481 +P 0.02015 0.02015 2.94462 0.000726 0.000726 0.0095 +P 2.91506 0.0118 5.87728 0.029334 -0.026032 -0.015462 +P 0.0118 2.91506 5.87728 -0.026032 0.029334 -0.015462 +P 2.91766 5.84596 11.69075 0.013248 0.010787 -0.010982 +P 0.01928 5.84067 2.91077 0.000686 -0.02095 0.030169 +P 5.84596 2.91766 11.69075 0.010787 0.013248 -0.010982 +P 5.84067 0.01928 2.91077 -0.02095 0.000686 0.030169 +P 2.93421 5.84257 5.87492 -0.017023 -3.6e-5 0.002743 +P 5.84257 2.93421 5.87492 -3.6e-5 -0.017023 0.002743 +P 5.83517 5.83517 2.94892 -0.010172 -0.010172 -0.018648 +P 2.92636 2.92636 8.78288 -0.008407 -0.008407 0.028335 +P 2.94012 8.77899 2.94007 -0.04523 -0.00232 -0.043257 +P 8.77899 2.94012 2.94007 -0.00232 -0.04523 -0.043257 +P 2.92766 2.92766 2.92471 0.002012 0.002012 0.003134 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.28485728 stress="1.637 0.04393 0.07502 0.04393 1.637 0.07502 0.07502 0.07502 7.32315" pbc="T T T" +In 10.43606 10.43606 10.54483 -0.005304 -0.005304 -0.042987 +In 10.43486 7.12759 7.02517 -0.010963 0.003023 0.040424 +In 7.12759 10.43486 7.02517 0.003023 -0.010963 0.040424 +In 7.12665 7.12665 10.53933 0.012275 0.012275 -0.047375 +In 1.45534 10.21756 7.31119 0.008338 0.021101 0.022986 +In 1.45543 7.34425 10.25332 0.014078 -0.016253 -0.0218 +In 10.21756 1.45534 7.31119 0.021101 0.008338 0.022986 +In 10.2449 7.31747 1.47354 0.010215 -0.010991 0.016301 +In 7.34425 1.45543 10.25332 -0.016253 0.014078 -0.0218 +In 7.31747 10.2449 1.47354 -0.010991 0.010215 0.016301 +In 10.24747 10.24747 4.38053 0.009399 0.009399 -0.013751 +In 10.2223 4.39617 10.25631 0.004409 -0.006149 -0.027729 +In 4.39617 10.2223 10.25631 -0.006149 0.004409 -0.027729 +In 7.31628 7.31628 4.38001 -0.009759 -0.009759 -0.004594 +In 7.33909 4.39588 7.30873 -0.009163 0.002685 0.030216 +In 4.39588 7.33909 7.30873 0.002685 -0.009163 0.030216 +In 1.4596 1.4596 10.234 0.003107 0.003107 -0.029842 +In 1.52931 10.27875 1.52701 0.015629 -0.038413 -0.001097 +In 10.27875 1.52931 1.52701 -0.038413 0.015629 -0.001097 +In 1.52566 7.27759 4.34366 0.009518 0.033165 -0.001275 +In 1.45999 4.39156 7.33661 0.010988 -0.002352 0.033396 +In 7.27759 1.52566 4.34366 0.033165 0.009518 -0.001275 +In 4.39156 1.45999 7.33661 -0.002352 0.010988 0.033396 +In 7.27417 4.3327 1.516 0.041438 -0.018335 0.000795 +In 4.3327 7.27417 1.516 -0.018335 0.041438 0.000795 +In 10.28903 4.33526 4.34811 -0.011191 0.005572 0.01411 +In 4.33526 10.28903 4.34811 0.005572 -0.011191 0.01411 +In 4.39203 4.39203 10.23097 0.001199 0.001199 -0.037347 +In 1.47587 1.47587 4.40569 0.001517 0.001517 0.020933 +In 1.47165 4.38352 1.44881 0.009991 -0.013522 -0.012563 +In 4.38352 1.47165 1.44881 -0.013522 0.009991 -0.012563 +In 4.37847 4.37847 4.40812 -0.005565 -0.005565 0.017389 +P 8.78202 8.78202 9.80208 0.001425 0.001425 0.253802 +P 8.78174 8.78174 7.76258 0.004485 0.004485 -0.226992 +P 11.69438 11.69438 8.76896 0.016944 0.016944 0.024238 +P 0.10396 8.78172 0.12465 -0.013049 -0.003602 -0.033868 +P 8.78172 0.10396 0.12465 -0.003602 -0.013049 -0.033868 +P 0.09895 8.78212 5.73729 0.002142 -0.004336 0.015918 +P 11.69508 5.86603 8.79392 0.016555 -0.010776 0.020456 +P 8.78212 0.09895 5.73729 -0.004336 0.002142 0.015918 +P 8.78197 5.75368 0.1199 -0.005094 0.006383 -0.026239 +P 5.86603 11.69508 8.79392 -0.010776 0.016555 0.020456 +P 5.75368 8.78197 0.1199 0.006383 -0.005094 -0.026239 +P 8.77692 5.75703 5.74009 0.017147 -0.007589 0.015623 +P 5.75703 8.77692 5.74009 -0.007589 0.017147 0.015623 +P 5.86529 5.86529 8.76877 -0.016287 -0.016287 0.012814 +P 2.9293 8.78096 8.78068 -0.008428 0.001245 0.014715 +P 8.78096 2.9293 8.78068 0.001245 -0.008428 0.014715 +P 8.78095 8.78095 2.92926 0.007605 0.007605 -0.00896 +P 2.93365 0.00529 -0.00964 -0.012629 0.010752 -0.032469 +P 0.00529 2.93365 -0.00964 0.010752 -0.012629 -0.032469 +P 0.02031 0.02031 2.94487 -0.000527 -0.000527 0.005318 +P 2.91511 0.012 5.87756 0.030016 -0.026938 -0.016243 +P 0.012 2.91511 5.87756 -0.026938 0.030016 -0.016243 +P 2.91765 5.84566 11.69036 0.014831 0.013205 -0.00887 +P 0.01944 5.84046 2.91052 0.000828 -0.020534 0.032401 +P 5.84566 2.91765 11.69036 0.013205 0.014831 -0.00887 +P 5.84046 0.01944 2.91052 -0.020534 0.000828 0.032401 +P 2.93417 5.84225 5.87536 -0.016989 0.0035 0.00041 +P 5.84225 2.93417 5.87536 0.0035 -0.016989 0.00041 +P 5.835 5.835 2.94917 -0.009191 -0.009191 -0.023029 +P 2.92635 2.92635 8.78311 -0.008576 -0.008576 0.026799 +P 2.93982 8.77902 2.93975 -0.043675 -0.000453 -0.041233 +P 8.77902 2.93982 2.93975 -0.000453 -0.043675 -0.041233 +P 2.92763 2.92763 2.92463 0.001922 0.001922 0.004854 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29023783 stress="1.77892 0.00838 -0.01284 0.00838 1.77892 -0.01284 -0.01284 -0.01284 6.79672" pbc="T T T" +In 10.43615 10.43615 10.53878 0.008769 0.008769 -0.001628 +In 10.43376 7.1275 7.03215 0.022325 -0.007522 0.011056 +In 7.1275 10.43376 7.03215 -0.007522 0.022325 0.011056 +In 7.12698 7.12698 10.53193 0.001747 0.001747 -0.002973 +In 1.4561 10.22035 7.3146 0.005236 0.011528 -0.003516 +In 1.45672 7.34208 10.2507 0.007538 -0.00764 0.008763 +In 10.22035 1.4561 7.3146 0.011528 0.005236 -0.003516 +In 10.24557 7.31733 1.47443 0.015706 -0.0245 0.010651 +In 7.34208 1.45672 10.2507 -0.00764 0.007538 0.008763 +In 7.31733 10.24557 1.47443 -0.0245 0.015706 0.010651 +In 10.2485 10.2485 4.37838 0.005114 0.005114 0.011671 +In 10.2231 4.39553 10.25246 0.006499 -0.004185 0.009851 +In 4.39553 10.2231 10.25246 -0.004185 0.006499 0.009851 +In 7.31577 7.31577 4.37899 -0.009523 -0.009523 0.00434 +In 7.33761 4.39607 7.31368 -0.003569 -0.004808 -0.008465 +In 4.39607 7.33761 7.31368 -0.004808 -0.003569 -0.008465 +In 1.46104 1.46104 10.23031 -0.010148 -0.010148 0.005152 +In 1.52827 10.27639 1.52347 -0.012006 0.001576 -0.024089 +In 10.27639 1.52827 1.52347 0.001576 -0.012006 -0.024089 +In 1.52635 7.28181 4.3453 -0.014561 -0.002582 0.007784 +In 1.46248 4.3908 7.34251 -0.012067 -0.006037 -0.008667 +In 7.28181 1.52635 4.3453 -0.002582 -0.014561 0.007784 +In 4.3908 1.46248 7.34251 -0.006037 -0.012067 -0.008667 +In 7.27929 4.33127 1.51412 0.003958 0.00919 -0.015186 +In 4.33127 7.27929 1.51412 0.00919 0.003958 -0.015186 +In 10.2864 4.33587 4.3507 -0.020326 -0.003822 -0.014808 +In 4.33587 10.2864 4.3507 -0.003822 -0.020326 -0.014808 +In 4.39119 4.39119 10.22525 0.004138 0.004138 0.023223 +In 1.47598 1.47598 4.40726 0.006377 0.006377 0.028653 +In 1.47443 4.37968 1.44576 -0.009561 0.016053 -0.003387 +In 4.37968 1.47443 1.44576 0.016053 -0.009561 -0.003387 +In 4.37715 4.37715 4.41012 0.000886 0.000886 0.016456 +P 8.78283 8.78283 9.81081 -0.008651 -0.008651 -0.029986 +P 8.78225 8.78225 7.7566 0.004719 0.004719 0.049497 +P 11.6958 11.6958 8.77277 0.021171 0.021171 -0.016898 +P 0.10096 8.78017 0.1195 0.007219 0.004007 -0.020312 +P 8.78017 0.10096 0.1195 0.004007 0.007219 -0.020312 +P 0.09714 8.78322 5.74142 0.009018 -0.006879 0.013641 +P 11.69694 5.86453 8.79519 0.009931 -0.006191 0.013757 +P 8.78322 0.09714 5.74142 -0.006879 0.009018 0.013641 +P 8.78304 5.75628 0.11476 -0.009234 -0.008156 -0.008794 +P 5.86453 11.69694 8.79519 -0.006191 0.009931 0.013757 +P 5.75628 8.78304 0.11476 -0.008156 -0.009234 -0.008794 +P 8.77744 5.75867 5.7445 -0.004269 -0.018891 0.006481 +P 5.75867 8.77744 5.7445 -0.018891 -0.004269 0.006481 +P 5.86331 5.86331 8.77166 -0.007655 -0.007655 -0.02169 +P 2.92879 8.78115 8.78232 -0.009132 -0.00096 -0.00199 +P 8.78115 2.92879 8.78232 -0.00096 -0.009132 -0.00199 +P 8.78185 8.78185 2.92845 -0.001368 -0.001368 -0.001387 +P 2.93271 0.00809 -0.01422 -0.013916 -0.021283 -0.009977 +P 0.00809 2.93271 -0.01422 -0.021283 -0.013916 -0.009977 +P 0.02143 0.02143 2.94694 -0.00271 -0.00271 -0.038469 +P 2.91733 0.01168 5.8785 0.021108 -0.012178 -0.000824 +P 0.01168 2.91733 5.8785 -0.012178 0.021108 -0.000824 +P 2.91852 5.84439 11.6871 0.023786 0.020034 0.007709 +P 0.02059 5.83777 2.91079 0.009578 -0.010981 0.031723 +P 5.84439 2.91852 11.6871 0.020034 0.023786 0.007709 +P 5.83777 0.02059 2.91079 -0.010981 0.009578 0.031723 +P 2.93288 5.84028 5.87843 -0.007731 0.030767 -0.009161 +P 5.84028 2.93288 5.87843 0.030767 -0.007731 -0.009161 +P 5.83328 5.83328 2.94947 -0.001739 -0.001739 -0.047087 +P 2.92576 2.92576 8.78635 -0.00448 -0.00448 -0.00218 +P 2.93505 8.77915 2.93494 0.003259 0.019638 0.010211 +P 8.77915 2.93505 2.93494 0.019638 0.003259 0.010211 +P 2.92752 2.92752 2.92441 -0.001618 -0.001618 0.018404 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29024833 stress="1.77299 0.01016 -0.00827 0.01016 1.77299 -0.00827 -0.00827 -0.00827 6.82309" pbc="T T T" +In 10.43615 10.43615 10.53907 0.008047 0.008047 -0.003697 +In 10.43382 7.12751 7.03182 0.020743 -0.007043 0.012488 +In 7.12751 10.43382 7.03182 -0.007043 0.020743 0.012488 +In 7.12697 7.12697 10.53229 0.002293 0.002293 -0.005169 +In 1.45606 10.22021 7.31444 0.005397 0.012013 -0.002224 +In 1.45666 7.34218 10.25083 0.00788 -0.008126 0.007212 +In 10.22021 1.45606 7.31444 0.012013 0.005397 -0.002224 +In 10.24554 7.31733 1.47439 0.015456 -0.023848 0.010926 +In 7.34218 1.45666 10.25083 -0.008126 0.00788 0.007212 +In 7.31733 10.24554 1.47439 -0.023848 0.015456 0.010926 +In 10.24845 10.24845 4.37848 0.005352 0.005352 0.010364 +In 10.22306 4.39556 10.25265 0.006419 -0.004289 0.007961 +In 4.39556 10.22306 10.25265 -0.004289 0.006419 0.007961 +In 7.31579 7.31579 4.37904 -0.009561 -0.009561 0.003855 +In 7.33768 4.39606 7.31344 -0.003856 -0.004448 -0.006563 +In 4.39606 7.33768 7.31344 -0.004448 -0.003856 -0.006563 +In 1.46097 1.46097 10.23049 -0.009463 -0.009463 0.003385 +In 1.52832 10.27651 1.52364 -0.010679 -0.00039 -0.023001 +In 10.27651 1.52832 1.52364 -0.00039 -0.010679 -0.023001 +In 1.52632 7.2816 4.34522 -0.013393 -0.000818 0.007371 +In 1.46236 4.39084 7.34222 -0.01092 -0.005864 -0.006584 +In 7.2816 1.52632 4.34522 -0.000818 -0.013393 0.007371 +In 4.39084 1.46236 7.34222 -0.005864 -0.01092 -0.006584 +In 7.27904 4.33134 1.51421 0.005792 0.007855 -0.014408 +In 4.33134 7.27904 1.51421 0.007855 0.005792 -0.014408 +In 10.28653 4.33584 4.35057 -0.019915 -0.003364 -0.013377 +In 4.33584 10.28653 4.35057 -0.003364 -0.019915 -0.013377 +In 4.39123 4.39123 10.22553 0.003989 0.003989 0.020199 +In 1.47597 1.47597 4.40719 0.006142 0.006142 0.02829 +In 1.4743 4.37986 1.44591 -0.008598 0.014593 -0.003834 +In 4.37986 1.4743 1.44591 0.014593 -0.008598 -0.003834 +In 4.37722 4.37722 4.41002 0.000553 0.000553 0.016521 +P 8.78279 8.78279 9.81039 -0.008154 -0.008154 -0.016377 +P 8.78223 8.78223 7.75689 0.004702 0.004702 0.036708 +P 11.69573 11.69573 8.77259 0.020974 0.020974 -0.01488 +P 0.1011 8.78024 0.11975 0.006227 0.003668 -0.020999 +P 8.78024 0.1011 0.11975 0.003668 0.006227 -0.020999 +P 0.09723 8.78316 5.74122 0.008714 -0.006733 0.013741 +P 11.69685 5.86461 8.79513 0.010239 -0.006404 0.014101 +P 8.78316 0.09723 5.74122 -0.006733 0.008714 0.013741 +P 8.78299 5.75616 0.11501 -0.009052 -0.007447 -0.009683 +P 5.86461 11.69685 8.79513 -0.006404 0.010239 0.014101 +P 5.75616 8.78299 0.11501 -0.007447 -0.009052 -0.009683 +P 8.77742 5.75859 5.74429 -0.003243 -0.018367 0.006927 +P 5.75859 8.77742 5.74429 -0.018367 -0.003243 0.006927 +P 5.8634 5.8634 8.77152 -0.008091 -0.008091 -0.019998 +P 2.92882 8.78114 8.78224 -0.009085 -0.000851 -0.001165 +P 8.78114 2.92882 8.78224 -0.000851 -0.009085 -0.001165 +P 8.7818 8.7818 2.92849 -0.000925 -0.000925 -0.001769 +P 2.93276 0.00796 -0.014 -0.013857 -0.0197 -0.011103 +P 0.00796 2.93276 -0.014 -0.0197 -0.013857 -0.011103 +P 0.02137 0.02137 2.94684 -0.002613 -0.002613 -0.036334 +P 2.91723 0.0117 5.87846 0.021528 -0.012898 -0.001539 +P 0.0117 2.91723 5.87846 -0.012898 0.021528 -0.001539 +P 2.91848 5.84445 11.68725 0.023329 0.019698 0.006859 +P 0.02053 5.8379 2.91077 0.009135 -0.011428 0.031752 +P 5.84445 2.91848 11.68725 0.019698 0.023329 0.006859 +P 5.8379 0.02053 2.91077 -0.011428 0.009135 0.031752 +P 2.93294 5.84038 5.87828 -0.00817 0.029427 -0.008652 +P 5.84038 2.93294 5.87828 0.029427 -0.00817 -0.008652 +P 5.83336 5.83336 2.94946 -0.002096 -0.002096 -0.045901 +P 2.92579 2.92579 8.78619 -0.004679 -0.004679 -0.000744 +P 2.93528 8.77915 2.93518 0.000985 0.018668 0.007704 +P 8.77915 2.93528 2.93518 0.018668 0.000985 0.007704 +P 2.92752 2.92752 2.92442 -0.00145 -0.00145 0.017718 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.74056131 stress="-0.63613 5.11043 0.99323 5.11043 -0.63613 0.99323 0.99323 0.99323 1.55813" pbc="T T T" +In 10.38288 10.38288 10.43922 0.034752 0.034752 -0.01299 +In 10.35266 7.20861 7.165 -0.06134 0.052394 0.009126 +In 7.20861 10.35266 7.165 0.052394 -0.06134 0.009126 +In 7.1784 7.1784 10.43922 -0.036921 -0.036921 -0.027001 +In 1.44272 10.25841 7.33973 -0.012749 0.014915 -0.020654 +In 1.46687 7.34069 10.24967 -0.004489 -0.021567 0.005362 +In 10.25841 1.44272 7.33973 0.014915 -0.012749 -0.020654 +In 10.24824 7.31304 1.51903 0.014233 -0.023634 -0.030444 +In 7.34069 1.46687 10.24967 -0.021567 -0.004489 0.005362 +In 7.31304 10.24824 1.51903 -0.023634 0.014233 -0.030444 +In 10.24211 10.24211 4.38076 0.092983 0.092983 0.175496 +In 10.22059 4.38689 10.24967 0.08321 0.007957 0.071359 +In 4.38689 10.22059 10.24967 0.007957 0.08321 0.071359 +In 7.31916 7.31916 4.38076 -0.098022 -0.098022 0.171029 +In 7.30287 4.41104 7.33973 -0.023526 -0.055815 -0.026426 +In 4.41104 7.30287 7.33973 -0.055815 -0.023526 -0.026426 +In 1.54145 1.54145 10.25505 -0.047631 -0.047631 -0.009316 +In 1.50001 10.25926 1.5042 -0.051768 0.015974 -0.066512 +In 10.25926 1.50001 1.5042 0.015974 -0.051768 -0.066512 +In 1.51324 7.31542 4.32909 -0.128173 -0.145599 0.356565 +In 1.45839 4.39537 7.31367 -0.009839 0.053063 -0.043697 +In 7.31542 1.51324 4.32909 -0.145599 -0.128173 0.356565 +In 4.39537 1.45839 7.31367 0.053063 -0.009839 -0.043697 +In 7.30201 4.35374 1.5042 -0.095885 0.18514 -0.138792 +In 4.35374 7.30201 1.5042 0.18514 -0.095885 -0.138792 +In 10.24586 4.34052 4.32909 0.246733 0.207273 0.46552 +In 4.34052 10.24586 4.32909 0.207273 0.246733 0.46552 +In 4.31231 4.31231 10.25505 0.499256 0.499256 0.445299 +In 1.46509 1.46509 4.39542 0.112912 0.112912 0.088189 +In 1.46292 4.39084 1.46334 0.032404 0.107971 0.055396 +In 4.39084 1.46292 1.46334 0.107971 0.032404 0.055396 +In 4.38867 4.38867 4.39542 -0.051602 -0.051602 0.106877 +P 9.54783 9.54783 8.27471 -0.048805 -0.048805 -0.027913 +P 8.01344 8.01344 8.27471 0.059891 0.059891 -0.017664 +P 0.09004 0.09004 8.83479 -0.029148 -0.029148 -0.008188 +P 0.03915 8.76513 0.08045 -0.013042 0.013758 -0.00281 +P 8.76513 0.03915 0.08045 0.013758 -0.013042 -0.00281 +P 0.06765 8.77977 5.7806 -0.003906 0.014092 0.03566 +P 11.704 5.85728 8.80543 0.017774 -0.009324 0.005652 +P 8.77977 0.06765 5.7806 0.014092 -0.003906 0.03566 +P 8.79614 5.81461 0.08045 -0.006482 0.028344 -0.014434 +P 5.85728 11.704 8.80543 -0.009324 0.017774 0.005652 +P 5.81461 8.79614 0.08045 0.028344 -0.006482 -0.014434 +P 8.7815 5.78611 5.7806 -0.002567 0.015533 0.044609 +P 5.78611 8.7815 5.7806 0.015533 -0.002567 0.044609 +P 5.76372 5.76372 8.83479 0.077237 0.077237 -0.007864 +P 2.92511 8.78961 8.77986 0.010399 -0.08272 -0.057003 +P 8.78961 2.92511 8.77986 -0.08272 0.010399 -0.057003 +P 8.78064 8.78064 2.96178 0.002477 0.002477 -0.21055 +P 2.9406 0.01203 0.01023 -0.007943 -0.088325 -0.081155 +P 0.01203 2.9406 0.01023 -0.088325 -0.007943 -0.081155 +P 0.0109 0.0109 2.94395 -0.049921 -0.049921 -0.075105 +P 2.92086 11.70286 5.85955 0.014866 -0.017594 -0.042403 +P 11.70286 2.92086 5.85955 -0.017594 0.014866 -0.042403 +P 2.92191 5.85763 11.70607 -0.063257 -0.051499 0.043944 +P 0.01214 5.84162 2.95202 0.046773 -0.028833 -0.193737 +P 5.85763 2.92191 11.70607 -0.051499 -0.063257 0.043944 +P 5.84162 0.01214 2.95202 -0.028833 0.046773 -0.193737 +P 2.92653 5.85456 5.84705 0.028033 0.078581 0.061805 +P 5.85456 2.92653 5.84705 0.078581 0.028033 0.061805 +P 5.84286 5.84286 2.94395 0.054445 0.054445 -0.090543 +P 2.97259 2.97259 8.76588 -0.564227 -0.564227 -0.424558 +P 2.9479 8.77711 2.94481 -0.239577 0.027884 -0.485415 +P 8.77711 2.9479 2.94481 0.027884 -0.239577 -0.485415 +P 2.93508 2.93508 2.92393 -0.075528 -0.075528 0.021773 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87031696 stress="-0.76497 2.68901 0.00959 2.68901 -0.76497 0.00959 0.00959 0.00959 1.43042" pbc="T T T" +In 10.38328 10.38328 10.43168 -0.004825 -0.004825 0.008151 +In 10.34149 7.21997 7.18165 0.011397 -0.007645 -0.005351 +In 7.21997 10.34149 7.18165 -0.007645 0.011397 -0.005351 +In 7.18201 7.18201 10.43033 0.004564 0.004564 0.004941 +In 1.44762 10.25864 7.34283 0.003381 -0.002607 -0.005088 +In 1.46645 7.33571 10.24918 0.007827 -0.010736 0.009818 +In 10.25864 1.44762 7.34283 -0.002607 0.003381 -0.005088 +In 10.25068 7.31241 1.51148 0.001554 -0.002149 0.009843 +In 7.33571 1.46645 10.24918 -0.010736 0.007827 0.009818 +In 7.31241 10.25068 1.51148 -0.002149 0.001554 0.009843 +In 10.25074 10.25074 4.39677 -0.000878 -0.000878 0.007633 +In 10.2302 4.38665 10.25114 0.004316 -0.001193 0.003461 +In 4.38665 10.2302 10.25114 -0.001193 0.004316 0.003461 +In 7.31224 7.31224 4.39819 -0.000509 -0.000509 0.000828 +In 7.30499 4.40449 7.34245 0.002476 -0.002696 -0.002971 +In 4.40449 7.30499 7.34245 -0.002696 0.002476 -0.002971 +In 1.52065 1.52065 10.25573 -0.007365 -0.007365 0.005586 +In 1.48109 10.2662 1.48151 -0.007454 -0.000472 -0.007915 +In 10.2662 1.48109 1.48151 -0.000472 -0.007454 -0.007915 +In 1.50685 7.31239 4.3597 -0.000391 0.002369 -0.002519 +In 1.45739 4.3989 7.31332 -0.00122 0.000939 -0.006063 +In 7.31239 1.50685 4.3597 0.002369 -0.000391 -0.002519 +In 4.3989 1.45739 7.31332 0.000939 -0.00122 -0.006063 +In 7.29952 4.37607 1.48255 -0.002108 0.00468 -0.008984 +In 4.37607 7.29952 1.48255 0.00468 -0.002108 -0.008984 +In 10.25383 4.34957 4.36362 -0.004588 -0.002646 -0.00997 +In 4.34957 10.25383 4.36362 -0.002646 -0.004588 -0.00997 +In 4.34345 4.34345 10.26219 -0.003992 -0.003992 -0.00354 +In 1.4739 1.4739 4.4042 -0.00509 -0.00509 0.006931 +In 1.46349 4.39263 1.46967 -0.002434 0.008323 0.00096 +In 4.39263 1.46349 1.46967 0.008323 -0.002434 0.00096 +In 4.38167 4.38167 4.40595 0.007136 0.007136 0.002182 +P 9.54987 9.54987 8.27258 -0.003106 -0.003106 -0.019114 +P 8.01709 8.01709 8.27217 0.007483 0.007483 -0.012636 +P 0.079 0.079 8.82669 -0.001199 -0.001199 -0.009441 +P 0.0307 8.76426 0.06559 0.000759 -0.010502 0.001353 +P 8.76426 0.0307 0.06559 -0.010502 0.000759 0.001353 +P 0.06336 8.78215 5.79814 0.002531 0.001479 -0.000453 +P 11.70379 5.85845 8.80357 0.01042 -0.006325 -5.0e-5 +P 8.78215 0.06336 5.79814 0.001479 0.002531 -0.000453 +P 8.80032 5.82531 0.06375 0.00706 0.000285 0.004961 +P 5.85845 11.70379 8.80357 -0.006325 0.01042 -5.0e-5 +P 5.82531 8.80032 0.06375 0.000285 0.00706 0.004961 +P 8.77994 5.79081 5.79862 2.9e-5 -0.001922 -0.002301 +P 5.79081 8.77994 5.79862 -0.001922 2.9e-5 -0.002301 +P 5.77983 5.77983 8.82328 0.00069 0.00069 -0.002197 +P 2.92722 8.78306 8.78001 0.000821 -0.004041 0.003294 +P 8.78306 2.92722 8.78001 -0.004041 0.000821 0.003294 +P 8.78127 8.78127 2.95009 -0.000691 -0.000691 0.007228 +P 2.93865 0.00857 0.00096 -0.002521 0.002366 0.006814 +P 0.00857 2.93865 0.00096 0.002366 -0.002521 0.006814 +P 0.01134 0.01134 2.94062 -0.002396 -0.002396 -0.004304 +P 2.92029 11.70496 5.86242 0.005602 -0.001138 0.002562 +P 11.70496 2.92029 5.86242 -0.001138 0.005602 0.002562 +P 2.91598 5.85134 0.00184 0.00472 -0.002937 0.00795 +P 0.01493 5.84077 2.94207 0.001164 0.001645 0.006812 +P 5.85134 2.91598 0.00184 -0.002937 0.00472 0.00795 +P 5.84077 0.01493 2.94207 0.001645 0.001164 0.006812 +P 2.93323 5.8593 5.86043 -0.003099 0.004876 0.003563 +P 5.8593 2.93323 5.86043 0.004876 -0.003099 0.003563 +P 5.84419 5.84419 2.94153 0.004062 0.004062 -0.007743 +P 2.93277 2.93277 8.7524 -0.001938 -0.001938 0.002708 +P 2.92903 8.78397 2.90283 0.000257 -0.001621 -0.003833 +P 8.78397 2.92903 2.90283 -0.001621 0.000257 -0.003833 +P 2.92825 2.92825 2.92836 -0.000779 -0.000779 0.000998 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.8705004 stress="-0.75306 2.61489 0.01582 2.61489 -0.75306 0.01582 0.01582 0.01582 1.39676" pbc="T T T" +In 10.38304 10.38304 10.43151 -0.008288 -0.008288 0.005083 +In 10.3418 7.21995 7.18234 0.012904 -0.011338 -0.00863 +In 7.21995 10.3418 7.18234 -0.011338 0.012904 -0.00863 +In 7.1823 7.1823 10.43042 0.00839 0.00839 -0.004386 +In 1.44812 10.25859 7.34269 0.004609 -0.005171 -0.003858 +In 1.46689 7.33449 10.24965 0.008722 -0.006637 0.008607 +In 10.25859 1.44812 7.34269 -0.005171 0.004609 -0.003858 +In 10.25108 7.31238 1.51217 -0.001805 -0.002199 0.00808 +In 7.33449 1.46689 10.24965 -0.006637 0.008722 0.008607 +In 7.31238 10.25108 1.51217 -0.002199 -0.001805 0.00808 +In 10.25099 10.25099 4.39763 -0.00361 -0.00361 0.002965 +In 10.23116 4.38667 10.25107 -0.001687 -0.002884 0.001941 +In 4.38667 10.23116 10.25107 -0.002884 -0.001687 0.001941 +In 7.31207 7.31207 4.39905 0.00092 0.00092 -0.005985 +In 7.30528 4.40438 7.34266 0.002946 -0.002625 -0.004531 +In 4.40438 7.30528 7.34266 -0.002625 0.002946 -0.004531 +In 1.51951 1.51951 10.2557 -0.004569 -0.004569 0.003681 +In 1.48025 10.26575 1.48077 -0.006769 0.003135 -0.010173 +In 10.26575 1.48025 1.48077 0.003135 -0.006769 -0.010173 +In 1.50693 7.31319 4.35987 0.002093 0.000968 -0.005279 +In 1.45764 4.39842 7.31397 -0.000502 0.003995 -0.011181 +In 7.31319 1.50693 4.35987 0.000968 0.002093 -0.005279 +In 4.39842 1.45764 7.31397 0.003995 -0.000502 -0.011181 +In 7.29995 4.37635 1.48169 -0.003064 0.006286 -0.006983 +In 4.37635 7.29995 1.48169 0.006286 -0.003064 -0.006983 +In 10.25345 4.34885 4.36385 -0.010466 0.002929 -0.019244 +In 4.34885 10.25345 4.36385 0.002929 -0.010466 -0.019244 +In 4.34299 4.34299 10.26143 0.003651 0.003651 -0.006378 +In 1.47381 1.47381 4.4051 -0.007248 -0.007248 0.002798 +In 1.4632 4.39356 1.46998 -0.001908 0.00011 0.0006 +In 4.39356 1.4632 1.46998 0.00011 -0.001908 0.0006 +In 4.38187 4.38187 4.40648 0.008205 0.008205 -0.000587 +P 9.55001 9.55001 8.27144 0.00601 0.00601 -0.011962 +P 8.0177 8.0177 8.27079 -0.004295 -0.004295 -5.6e-5 +P 0.07832 0.07832 8.82613 0.001618 0.001618 -0.011058 +P 0.03058 8.76356 0.06504 -0.001369 -0.010204 0.000935 +P 8.76356 0.03058 0.06504 -0.010204 -0.001369 0.000935 +P 0.06352 8.78182 5.79849 0.001612 0.005995 0.000667 +P 11.70436 5.85811 8.80367 0.008758 -0.004712 -0.000685 +P 8.78182 0.06352 5.79849 0.005995 0.001612 0.000667 +P 8.80094 5.82542 0.06326 0.008661 0.002808 0.006603 +P 5.85811 11.70436 8.80367 -0.004712 0.008758 -0.000685 +P 5.82542 8.80094 0.06326 0.002808 0.008661 0.006603 +P 8.78026 5.791 5.7986 -7.6e-5 -0.005386 0.000697 +P 5.791 8.78026 5.7986 -0.005386 -7.6e-5 0.000697 +P 5.78042 5.78042 8.8231 -0.004579 -0.004579 0.000973 +P 2.92713 8.78281 8.78073 0.00131 -0.001729 0.001962 +P 8.78281 2.92713 8.78073 -0.001729 0.00131 0.001962 +P 8.78123 8.78123 2.95023 0.000244 0.000244 0.011914 +P 2.93823 0.00832 0.00044 0.000704 0.007203 0.015821 +P 0.00832 2.93823 0.00044 0.007203 0.000704 0.015821 +P 0.011 0.011 2.93998 0.00103 0.00103 0.003027 +P 2.92155 11.70418 5.8622 -0.006703 0.007538 0.008477 +P 11.70418 2.92155 5.8622 0.007538 -0.006703 0.008477 +P 2.91693 5.85071 0.00156 -6.4e-5 -0.001758 0.011491 +P 0.01484 5.84114 2.9431 0.000796 -0.001752 0.004507 +P 5.85071 2.91693 0.00156 -0.001758 -6.4e-5 0.011491 +P 5.84114 0.01484 2.9431 -0.001752 0.000796 0.004507 +P 2.93273 5.85973 5.86055 0.000735 0.002311 0.005266 +P 5.85973 2.93273 5.86055 0.002311 0.000735 0.005266 +P 5.84449 5.84449 2.94091 0.002269 0.002269 -0.003735 +P 2.93246 2.93246 8.75306 -0.007354 -0.007354 -0.000756 +P 2.92842 8.78418 2.90141 0.005038 -0.003412 0.003963 +P 8.78418 2.92842 2.90141 -0.003412 0.005038 0.003963 +P 2.92816 2.92816 2.92896 -0.000338 -0.000338 -0.003641 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87093168 stress="-0.76581 2.69466 0.02566 2.69466 -0.76581 0.02566 0.02566 0.02566 1.3809" pbc="T T T" +In 10.38222 10.38222 10.4318 -0.006492 -0.006492 -0.006511 +In 10.34303 7.21904 7.18211 0.007641 -0.008764 -0.006146 +In 7.21904 10.34303 7.18211 -0.008764 0.007641 -0.006146 +In 7.18315 7.18315 10.43012 0.006894 0.006894 -0.002981 +In 1.44881 10.25814 7.34229 0.0041 -0.003208 0.001653 +In 1.46788 7.33316 10.25065 0.006571 -0.002315 0.002741 +In 10.25814 1.44881 7.34229 -0.003208 0.0041 0.001653 +In 10.2512 7.31219 1.51327 -0.002113 7.4e-5 0.008125 +In 7.33316 1.46788 10.25065 -0.002315 0.006571 0.002741 +In 7.31219 10.2512 1.51327 7.4e-5 -0.002113 0.008125 +In 10.25086 10.25086 4.39843 -0.000886 -0.000886 -0.000987 +In 10.23167 4.38646 10.25118 -0.000548 -0.004222 0.002125 +In 4.38646 10.23167 10.25118 -0.004222 -0.000548 0.002125 +In 7.31202 7.31202 4.39914 -0.000264 -0.000264 -0.002559 +In 7.30571 4.4041 7.34244 0.000731 0.000137 -6.6e-5 +In 4.4041 7.30571 7.34244 0.000137 0.000731 -6.6e-5 +In 1.5184 1.5184 10.25598 -0.00154 -0.00154 0.001485 +In 1.47916 10.2657 1.47948 -0.001983 -0.000442 -0.001269 +In 10.2657 1.47916 1.47948 -0.000442 -0.001983 -0.001269 +In 1.50715 7.3138 4.35956 0.002844 -0.000394 -0.000849 +In 1.45777 4.39842 7.31351 0.003383 0.000537 -0.00678 +In 7.3138 1.50715 4.35956 -0.000394 0.002844 -0.000849 +In 4.39842 1.45777 7.31351 0.000537 0.003383 -0.00678 +In 7.3 4.37703 1.48057 0.000489 0.004556 -0.000229 +In 4.37703 7.3 1.48057 0.004556 0.000489 -0.000229 +In 10.25237 4.34861 4.36247 -0.002263 0.000122 -0.007099 +In 4.34861 10.25237 4.36247 0.000122 -0.002263 -0.007099 +In 4.34298 4.34298 10.26042 0.000758 0.000758 -0.003278 +In 1.47318 1.47318 4.40591 -0.002119 -0.002119 -0.002464 +In 1.46285 4.39418 1.47022 0.001779 -0.00533 0.006179 +In 4.39418 1.46285 1.47022 -0.00533 0.001779 0.006179 +In 4.38265 4.38265 4.40679 0.002878 0.002878 -0.002965 +P 9.55058 9.55058 8.26973 0.001221 0.001221 -0.004936 +P 8.01776 8.01776 8.26988 0.000991 0.000991 -0.003897 +P 0.07801 0.07801 8.82488 -0.002033 -0.002033 -0.00191 +P 0.03038 8.76229 0.06475 -0.004046 -0.006477 0.00077 +P 8.76229 0.03038 0.06475 -0.006477 -0.004046 0.00077 +P 0.06376 8.78209 5.79878 0.00251 0.00235 -0.001991 +P 11.70544 5.85751 8.80368 0.005174 -0.00295 0.002622 +P 8.78209 0.06376 5.79878 0.00235 0.00251 -0.001991 +P 8.80203 5.82571 0.06345 0.00356 0.004974 0.002183 +P 5.85751 11.70544 8.80368 -0.00295 0.005174 0.002622 +P 5.82571 8.80203 0.06345 0.004974 0.00356 0.002183 +P 8.78046 5.7907 5.79864 -9.0e-5 -0.003024 -0.000644 +P 5.7907 8.78046 5.79864 -0.003024 -9.0e-5 -0.000644 +P 5.78045 5.78045 8.82305 0.000226 0.000226 -0.001037 +P 2.92717 8.7825 8.78135 0.000234 -0.000779 0.002652 +P 8.7825 2.92717 8.78135 -0.000779 0.000234 0.002652 +P 8.78122 8.78122 2.95127 0.001248 0.001248 0.007022 +P 2.93801 0.00872 0.00135 0.00283 0.004147 0.008872 +P 0.00872 2.93801 0.00135 0.004147 0.00283 0.008872 +P 0.01085 0.01085 2.93979 -0.001967 -0.001967 0.005153 +P 2.92185 11.70427 5.86273 -0.003704 -5.9e-5 -0.001973 +P 11.70427 2.92185 5.86273 -5.9e-5 -0.003704 -0.001973 +P 2.91755 5.85015 0.00229 0.000481 -0.003945 0.007318 +P 0.01485 5.84125 2.94413 0.001856 -0.001628 -6.6e-5 +P 5.85015 2.91755 0.00229 -0.003945 0.000481 0.007318 +P 5.84125 0.01485 2.94413 -0.001628 0.001856 -6.6e-5 +P 2.93246 5.86019 5.86105 0.003724 0.001322 -0.001413 +P 5.86019 2.93246 5.86105 0.001322 0.003724 -0.001413 +P 5.84487 5.84487 2.94021 0.002034 0.002034 -0.000583 +P 2.93168 2.93168 8.75344 -0.005567 -0.005567 -0.003227 +P 2.92843 8.78405 2.90078 0.000531 -0.004381 -0.005844 +P 8.78405 2.92843 2.90078 -0.004381 0.000531 -0.005844 +P 2.92807 2.92807 2.92907 0.000625 0.000625 0.001935 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87106382 stress="-0.77925 2.76162 0.03439 2.76162 -0.77925 0.03439 0.03439 0.03439 1.36411" pbc="T T T" +In 10.38148 10.38148 10.43206 -0.005129 -0.005129 -0.016956 +In 10.34412 7.21822 7.1819 0.003224 -0.00661 -0.003767 +In 7.21822 10.34412 7.1819 -0.00661 0.003224 -0.003767 +In 7.18392 7.18392 10.42987 0.005781 0.005781 -0.001753 +In 1.44943 10.25775 7.34194 0.003909 -0.001549 0.006444 +In 1.46876 7.33196 10.25154 0.004847 0.001143 -0.00232 +In 10.25775 1.44943 7.34194 -0.001549 0.003909 0.006444 +In 10.25131 7.31202 1.51425 -0.002241 0.002086 0.008525 +In 7.33196 1.46876 10.25154 0.001143 0.004847 -0.00232 +In 7.31202 10.25131 1.51425 0.002086 -0.002241 0.008525 +In 10.25075 10.25075 4.39915 0.001596 0.001596 -0.0041 +In 10.23211 4.38627 10.25128 0.00084 -0.005414 0.002231 +In 4.38627 10.23211 10.25128 -0.005414 0.00084 0.002231 +In 7.31199 7.31199 4.39922 -0.001376 -0.001376 0.000814 +In 7.3061 4.40385 7.34225 -0.001055 0.002511 0.003944 +In 4.40385 7.3061 7.34225 0.002511 -0.001055 0.003944 +In 1.5174 1.5174 10.25622 0.000734 0.000734 -0.000477 +In 1.47818 10.26566 1.47832 0.001953 -0.003769 0.006319 +In 10.26566 1.47818 1.47832 -0.003769 0.001953 0.006319 +In 1.50735 7.31434 4.35928 0.003579 -0.001251 0.003067 +In 1.45788 4.39842 7.3131 0.006939 -0.002736 -0.002675 +In 7.31434 1.50735 4.35928 -0.001251 0.003579 0.003067 +In 4.39842 1.45788 7.3131 -0.002736 0.006939 -0.002675 +In 7.30003 4.37764 1.47957 0.00379 0.003174 0.005359 +In 4.37764 7.30003 1.47957 0.003174 0.00379 0.005359 +In 10.25141 4.34839 4.36124 0.004899 -0.002567 0.003729 +In 4.34839 10.25141 4.36124 -0.002567 0.004899 0.003729 +In 4.34297 4.34297 10.25952 -0.002 -0.002 -0.000799 +In 1.47261 1.47261 4.40664 0.002323 0.002323 -0.006713 +In 1.46255 4.39473 1.47045 0.004927 -0.009804 0.011246 +In 4.39473 1.46255 1.47045 -0.009804 0.004927 0.011246 +In 4.38334 4.38334 4.40707 -0.00169 -0.00169 -0.004811 +P 9.55109 9.55109 8.2682 -0.003049 -0.003049 0.001327 +P 8.01782 8.01782 8.26906 0.00566 0.00566 -0.007339 +P 0.07772 0.07772 8.82376 -0.005286 -0.005286 0.006173 +P 0.03021 8.76115 0.06448 -0.006452 -0.003159 0.000568 +P 8.76115 0.03021 0.06448 -0.003159 -0.006452 0.000568 +P 0.06397 8.78232 5.79903 0.003283 -0.000924 -0.004391 +P 11.7064 5.85697 8.80369 0.001974 -0.001364 0.005489 +P 8.78232 0.06397 5.79903 -0.000924 0.003283 -0.004391 +P 8.80301 5.82598 0.06363 -0.000978 0.006909 -0.001782 +P 5.85697 11.7064 8.80369 -0.001364 0.001974 0.005489 +P 5.82598 8.80301 0.06363 0.006909 -0.000978 -0.001782 +P 8.78064 5.79042 5.79868 -7.9e-5 -0.000928 -0.0019 +P 5.79042 8.78064 5.79868 -0.000928 -7.9e-5 -0.0019 +P 5.78047 5.78047 8.82302 0.004493 0.004493 -0.002852 +P 2.92721 8.78223 8.78191 -0.000733 6.2e-5 0.00327 +P 8.78223 2.92721 8.78191 6.2e-5 -0.000733 0.00327 +P 8.78121 8.78121 2.9522 0.002137 0.002137 0.002634 +P 2.93781 0.00908 0.00217 0.004712 0.001458 0.002721 +P 0.00908 2.93781 0.00217 0.001458 0.004712 0.002721 +P 0.01072 0.01072 2.93963 -0.004612 -0.004612 0.007017 +P 2.92212 11.70435 5.8632 -0.001062 -0.006803 -0.011338 +P 11.70435 2.92212 5.8632 -0.006803 -0.001062 -0.011338 +P 2.9181 5.84966 0.00294 0.001007 -0.005927 0.003593 +P 0.01486 5.84135 2.94505 0.002778 -0.001553 -0.004138 +P 5.84966 2.9181 0.00294 -0.005927 0.001007 0.003593 +P 5.84135 0.01486 2.94505 -0.001553 0.002778 -0.004138 +P 2.93221 5.8606 5.8615 0.00638 0.00043 -0.007421 +P 5.8606 2.93221 5.8615 0.00043 0.00638 -0.007421 +P 5.84521 5.84521 2.93959 0.001822 0.001822 0.002187 +P 2.93097 2.93097 8.75378 -0.003986 -0.003986 -0.005442 +P 2.92843 8.78393 2.90023 -0.003458 -0.005285 -0.014646 +P 8.78393 2.92843 2.90023 -0.005285 -0.003458 -0.014646 +P 2.928 2.928 2.92917 0.001468 0.001468 0.006835 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87137268 stress="-0.78249 2.74095 0.03155 2.74095 -0.78249 0.03155 0.03155 0.03155 1.35756" pbc="T T T" +In 10.38038 10.38038 10.43069 -0.003981 -0.003981 -0.001855 +In 10.34536 7.2169 7.18137 0.002267 -0.002428 -0.001084 +In 7.2169 10.34536 7.18137 -0.002428 0.002267 -0.001084 +In 7.18511 7.18511 10.42948 0.004577 0.004577 -0.006081 +In 1.45033 10.25726 7.34224 -0.000751 0.001637 0.004653 +In 1.46997 7.33105 10.25209 -0.000958 0.00127 0.00252 +In 10.25726 1.45033 7.34224 0.001637 -0.000751 0.004653 +In 10.25119 7.31206 1.51589 -0.000521 0.001391 0.002916 +In 7.33105 1.46997 10.25209 0.00127 -0.000958 0.00252 +In 7.31206 10.25119 1.51589 0.001391 -0.000521 0.002916 +In 10.25081 10.25081 4.39938 0.001325 0.001325 0.001148 +In 10.23258 4.38559 10.25157 0.000996 0.000393 0.004467 +In 4.38559 10.23258 10.25157 0.000393 0.000996 0.004467 +In 7.31182 7.31182 4.39937 -2.7e-5 -2.7e-5 0.004265 +In 7.30633 4.40387 7.34245 -0.000772 0.003225 0.003327 +In 4.40387 7.30633 7.34245 0.003225 -0.000772 0.003327 +In 1.51662 1.51662 10.25639 -0.000496 -0.000496 0.001214 +In 1.47753 10.26527 1.47792 -0.002462 -0.002213 0.002593 +In 10.26527 1.47753 1.47792 -0.002213 -0.002462 0.002593 +In 1.50785 7.31468 4.35933 0.002787 -0.00167 -0.00028 +In 1.45862 4.39816 7.3125 0.001449 -0.002294 -0.003359 +In 7.31468 1.50785 4.35933 -0.00167 0.002787 -0.00028 +In 4.39816 1.45862 7.3125 -0.002294 0.001449 -0.003359 +In 7.30042 4.37846 1.47921 0.0009 0.004263 -0.000153 +In 4.37846 7.30042 1.47921 0.004263 0.0009 -0.000153 +In 10.25104 4.34797 4.36053 0.001231 -0.003664 0.000365 +In 4.34797 10.25104 4.36053 -0.003664 0.001231 0.000365 +In 4.34277 4.34277 10.25867 -0.001881 -0.001881 -0.001248 +In 1.47235 1.47235 4.40664 0.001118 0.001118 -0.005204 +In 1.46275 4.39429 1.47169 0.005173 -0.005864 0.007071 +In 4.39429 1.46275 1.47169 -0.005864 0.005173 0.007071 +In 4.38378 4.38378 4.40685 -0.000602 -0.000602 -0.004332 +P 9.55124 9.55124 8.26702 -0.003076 -0.003076 -0.007546 +P 8.0184 8.0184 8.26768 0.000947 0.000947 -0.00566 +P 0.07698 0.07698 8.82338 -0.001055 -0.001055 0.006241 +P 0.02946 8.75988 0.06431 -0.004858 0.004567 -0.002182 +P 8.75988 0.02946 0.06431 0.004567 -0.004858 -0.002182 +P 0.06445 8.78244 5.79884 0.001879 -0.001695 -0.00085 +P 11.7074 5.85638 8.80421 0.000206 -0.002535 0.001663 +P 8.78244 0.06445 5.79884 -0.001695 0.001879 -0.00085 +P 8.80376 5.82685 0.06362 -0.002124 0.003558 -0.003219 +P 5.85638 11.7074 8.80421 -0.002535 0.000206 0.001663 +P 5.82685 8.80376 0.06362 0.003558 -0.002124 -0.003219 +P 8.78079 5.7901 5.79853 -0.000329 -0.001576 -0.002568 +P 5.7901 8.78079 5.79853 -0.001576 -0.000329 -0.002568 +P 5.78091 5.78091 8.82272 0.003812 0.003812 0.003014 +P 2.92718 8.782 8.78269 0.002233 -0.000229 0.001253 +P 8.782 2.92718 8.78269 -0.000229 0.002233 0.001253 +P 8.78141 8.78141 2.95324 -0.000117 -0.000117 0.002546 +P 2.93808 0.00952 0.00312 -0.001132 -0.000174 -0.000268 +P 0.00952 2.93808 0.00312 -0.000174 -0.001132 -0.000268 +P 0.01018 0.01018 2.94014 -0.000958 -0.000958 0.000232 +P 2.92225 11.70378 5.86255 -0.001396 -0.003115 -0.006792 +P 11.70378 2.92225 5.86255 -0.003115 -0.001396 -0.006792 +P 2.91867 5.84868 0.00383 0.001489 -0.004144 0.00135 +P 0.01513 5.84128 2.94546 0.002623 -0.001548 -0.001221 +P 5.84868 2.91867 0.00383 -0.004144 0.001489 0.00135 +P 5.84128 0.01513 2.94546 -0.001548 0.002623 -0.001221 +P 2.9326 5.861 5.86118 0.007086 -0.00098 -0.005456 +P 5.861 2.9326 5.86118 -0.00098 0.007086 -0.005456 +P 5.84567 5.84567 2.93925 0.000113 0.000113 0.003946 +P 2.93 2.93 8.75355 0.000366 0.000366 -0.003573 +P 2.92811 8.78334 2.89838 -0.000777 -0.001126 -0.00344 +P 8.78334 2.92811 2.89838 -0.001126 -0.000777 -0.00344 +P 2.92807 2.92807 2.9299 0.000645 0.000645 0.010283 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87145652 stress="-0.78757 2.72757 0.02979 2.72757 -0.78757 0.02979 0.02979 0.02979 1.35061" pbc="T T T" +In 10.37964 10.37964 10.42978 -0.00369 -0.00369 0.007544 +In 10.34619 7.21603 7.18102 0.001946 -1.2e-5 0.000501 +In 7.21603 10.34619 7.18102 -1.2e-5 0.001946 0.000501 +In 7.18591 7.18591 10.42922 0.004001 0.004001 -0.009016 +In 1.45092 10.25694 7.34243 -0.003509 0.003569 0.003644 +In 1.47077 7.33045 10.25245 -0.004338 0.001054 0.005868 +In 10.25694 1.45092 7.34243 0.003569 -0.003509 0.003644 +In 10.25112 7.31209 1.51698 0.000536 0.000969 -0.0003 +In 7.33045 1.47077 10.25245 0.001054 -0.004338 0.005868 +In 7.31209 10.25112 1.51698 0.000969 0.000536 -0.0003 +In 10.25085 10.25085 4.39953 0.001187 0.001187 0.004732 +In 10.23288 4.38515 10.25177 0.001336 0.003815 0.006121 +In 4.38515 10.23288 10.25177 0.003815 0.001336 0.006121 +In 7.31172 7.31172 4.39946 0.000768 0.000768 0.006613 +In 7.30648 4.40388 7.34258 -0.000436 0.003705 0.003093 +In 4.40388 7.30648 7.34258 0.003705 -0.000436 0.003093 +In 1.51609 1.51609 10.2565 -0.001489 -0.001489 0.00238 +In 1.4771 10.26501 1.47766 -0.005707 -0.001403 -3.8e-5 +In 10.26501 1.4771 1.47766 -0.001403 -0.005707 -3.8e-5 +In 1.50818 7.31491 4.35937 0.002539 -0.001856 -0.002433 +In 1.45912 4.39799 7.3121 -0.001884 -0.002112 -0.004044 +In 7.31491 1.50818 4.35937 -0.001856 0.002539 -0.002433 +In 4.39799 1.45912 7.3121 -0.002112 -0.001884 -0.004044 +In 7.30068 4.37901 1.47898 -0.000864 0.005284 -0.003828 +In 4.37901 7.30068 1.47898 0.005284 -0.000864 -0.003828 +In 10.25079 4.34769 4.36006 -0.001236 -0.004482 -0.002028 +In 4.34769 10.25079 4.36006 -0.004482 -0.001236 -0.002028 +In 4.34264 4.34264 10.25811 -0.001932 -0.001932 -0.001931 +In 1.47217 1.47217 4.40664 0.000214 0.000214 -0.004344 +In 1.46288 4.394 1.47252 0.005442 -0.003438 0.004567 +In 4.394 1.46288 1.47252 -0.003438 0.005442 0.004567 +In 4.38408 4.38408 4.40671 0.000331 0.000331 -0.004217 +P 9.55134 9.55134 8.26623 -0.003098 -0.003098 -0.013458 +P 8.01878 8.01878 8.26676 -0.002149 -0.002149 -0.00458 +P 0.07649 0.07649 8.82313 0.001735 0.001735 0.00629 +P 0.02896 8.75904 0.0642 -0.003806 0.009664 -0.004011 +P 8.75904 0.02896 0.0642 0.009664 -0.003806 -0.004011 +P 0.06478 8.78252 5.79871 0.000952 -0.002214 0.00149 +P 0.00056 5.85599 8.80456 -0.000957 -0.003309 -0.000866 +P 8.78252 0.06478 5.79871 -0.002214 0.000952 0.00149 +P 8.80425 5.82743 0.06361 -0.002874 0.001366 -0.004183 +P 5.85599 0.00056 8.80456 -0.003309 -0.000957 -0.000866 +P 5.82743 8.80425 0.06361 0.001366 -0.002874 -0.004183 +P 8.78089 5.78989 5.79844 -0.000483 -0.001999 -0.003009 +P 5.78989 8.78089 5.79844 -0.001999 -0.000483 -0.003009 +P 5.7812 5.7812 8.82252 0.003371 0.003371 0.006891 +P 2.92716 8.78185 8.78322 0.004193 -0.000417 -6.0e-5 +P 8.78185 2.92716 8.78322 -0.000417 0.004193 -6.0e-5 +P 8.78154 8.78154 2.95393 -0.0016 -0.0016 0.002473 +P 2.93826 0.00982 0.00376 -0.005004 -0.001252 -0.002247 +P 0.00982 2.93826 0.00376 -0.001252 -0.005004 -0.002247 +P 0.00982 0.00982 2.94049 0.001464 0.001464 -0.004277 +P 2.92234 11.70341 5.86211 -0.001608 -0.000683 -0.003801 +P 11.70341 2.92234 5.86211 -0.000683 -0.001608 -0.003801 +P 2.91905 5.84803 0.00443 0.001835 -0.002987 -0.000134 +P 0.01531 5.84124 2.94572 0.002528 -0.001547 0.000717 +P 5.84803 2.91905 0.00443 -0.002987 0.001835 -0.000134 +P 5.84124 0.01531 2.94572 -0.001547 0.002528 0.000717 +P 2.93286 5.86126 5.86097 0.00756 -0.00191 -0.004177 +P 5.86126 2.93286 5.86097 -0.00191 0.00756 -0.004177 +P 5.84597 5.84597 2.93903 -0.001009 -0.001009 0.005108 +P 2.92935 2.92935 8.75341 0.003236 0.003236 -0.00234 +P 2.9279 8.78294 2.89715 0.000977 0.001615 0.003945 +P 8.78294 2.9279 2.89715 0.001615 0.000977 0.003945 +P 2.92812 2.92812 2.93038 0.000101 0.000101 0.012558 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87164545 stress="-0.78006 2.68345 0.0255 2.68345 -0.78006 0.0255 0.0255 0.0255 1.33036" pbc="T T T" +In 10.37865 10.37865 10.42985 -0.003507 -0.003507 -0.011727 +In 10.34706 7.21532 7.18079 -0.00065 -0.001914 2.7e-5 +In 7.21532 10.34706 7.18079 -0.001914 -0.00065 2.7e-5 +In 7.18697 7.18697 10.42806 0.003201 0.003201 -0.002598 +In 1.45103 10.25705 7.34298 -0.002175 0.001962 0.001866 +In 1.47096 7.33007 10.25337 -0.003431 0.000919 0.001861 +In 10.25705 1.45103 7.34298 0.001962 -0.002175 0.001866 +In 10.25111 7.31222 1.51782 0.00137 -0.000357 -0.003801 +In 7.33007 1.47096 10.25337 0.000919 -0.003431 0.001861 +In 7.31222 10.25111 1.51782 -0.000357 0.00137 -0.003801 +In 10.251 10.251 4.40016 0.000561 0.000561 0.004109 +In 10.23327 4.38519 10.25258 -1.6e-5 0.002313 0.002167 +In 4.38519 10.23327 10.25258 0.002313 -1.6e-5 0.002167 +In 7.31171 7.31171 4.40024 0.00035 0.00035 0.004489 +In 7.30656 4.40429 7.34302 -0.001243 0.002845 0.000618 +In 4.40429 7.30656 7.34302 0.002845 -0.001243 0.000618 +In 1.51551 1.51551 10.25684 0.00396 0.00396 -0.00104 +In 1.47614 10.26465 1.47744 -0.000716 -0.000256 -0.000403 +In 10.26465 1.47614 1.47744 -0.000256 -0.000716 -0.000403 +In 1.50872 7.3149 4.35914 0.002051 -0.002085 0.000184 +In 1.45932 4.39763 7.31135 -0.001331 0.000661 -0.005156 +In 7.3149 1.50872 4.35914 -0.002085 0.002051 0.000184 +In 4.39763 1.45932 7.31135 0.000661 -0.001331 -0.005156 +In 7.3008 4.38001 1.47838 -0.001853 0.001664 -0.001603 +In 4.38001 7.3008 1.47838 0.001664 -0.001853 -0.001603 +In 10.25046 4.34698 4.35947 -0.000369 -0.000138 -0.001607 +In 4.34698 10.25046 4.35947 -0.000138 -0.000369 -0.001607 +In 4.34233 4.34233 10.25745 0.000847 0.000847 -0.002145 +In 1.47205 1.47205 4.40617 -0.003058 -0.003058 0.001436 +In 1.46356 4.3934 1.47367 0.001499 -0.002984 -0.001735 +In 4.3934 1.46356 1.47367 -0.002984 0.001499 -0.001735 +In 4.38435 4.38435 4.40614 0.002186 0.002186 -0.000111 +P 9.55109 9.55109 8.26417 0.004753 0.004753 -0.001118 +P 8.01886 8.01886 8.26553 -0.004862 -0.004862 -0.009432 +P 0.07628 0.07628 8.8236 -0.001561 -0.001561 0.00541 +P 0.02815 8.75938 0.06368 -0.001411 0.00086 0.000983 +P 8.75938 0.02815 0.06368 0.00086 -0.001411 0.000983 +P 0.06514 8.78234 5.79876 0.003183 -0.001333 0.001618 +P 0.001 5.85532 8.80474 0.000609 -0.000945 -0.001067 +P 8.78234 0.06514 5.79876 -0.001333 0.003183 0.001618 +P 8.80435 5.82804 0.06316 -0.000772 0.003975 -0.001247 +P 5.85532 0.001 8.80474 -0.000945 0.000609 -0.001067 +P 5.82804 8.80435 0.06316 0.003975 -0.000772 -0.001247 +P 8.78092 5.78951 5.79804 0.002611 -0.001432 0.000753 +P 5.78951 8.78092 5.79804 -0.001432 0.002611 0.000753 +P 5.78179 5.78179 8.82309 -0.000947 -0.000947 0.005535 +P 2.92758 8.78169 8.78363 0.001104 0.000578 0.002573 +P 8.78169 2.92758 8.78363 0.000578 0.001104 0.002573 +P 8.78147 8.78147 2.95476 -0.000559 -0.000559 0.002063 +P 2.93788 0.00992 0.00403 -0.002974 -0.000181 0.003179 +P 0.00992 2.93788 0.00403 -0.000181 -0.002974 0.003179 +P 0.00969 0.00969 2.94031 0.000529 0.000529 -0.002036 +P 2.92224 11.70303 5.86135 -0.003996 0.00101 0.001129 +P 11.70303 2.92224 5.86135 0.00101 -0.003996 0.001129 +P 2.91955 5.84718 0.00489 -0.00032 0.000124 0.00025 +P 0.01572 5.84104 2.94602 -0.000309 -0.001377 8.9e-5 +P 5.84718 2.91955 0.00489 0.000124 -0.00032 0.00025 +P 5.84104 0.01572 2.94602 -0.001377 -0.000309 8.9e-5 +P 2.93387 5.86127 5.86036 0.002168 -0.000582 0.002058 +P 5.86127 2.93387 5.86036 -0.000582 0.002168 0.002058 +P 5.84611 5.84611 2.9394 0.001612 0.001612 0.000906 +P 2.92917 2.92917 8.75304 -0.000662 -0.000662 -0.000613 +P 2.92783 8.78279 2.89658 0.000873 0.000206 -0.001285 +P 8.78279 2.92783 2.89658 0.000206 0.000873 -0.001285 +P 2.92817 2.92817 2.9321 -0.000277 -0.000277 0.00397 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87167051 stress="-0.77781 2.66269 0.02341 2.66269 -0.77781 0.02341 0.02341 0.02341 1.32024" pbc="T T T" +In 10.37819 10.37819 10.42988 -0.003803 -0.003803 -0.02082 +In 10.34747 7.21499 7.18068 -0.001561 -0.003069 -0.000339 +In 7.21499 10.34747 7.18068 -0.003069 -0.001561 -0.000339 +In 7.18747 7.18747 10.42751 0.003025 0.003025 0.0002 +In 1.45108 10.25711 7.34324 -0.001447 0.00125 0.001277 +In 1.47104 7.32989 10.2538 -0.002874 0.000666 0.000341 +In 10.25711 1.45108 7.34324 0.00125 -0.001447 0.001277 +In 10.25111 7.31228 1.51822 0.001759 -0.000911 -0.005001 +In 7.32989 1.47104 10.2538 0.000666 -0.002874 0.000341 +In 7.31228 10.25111 1.51822 -0.000911 0.001759 -0.005001 +In 10.25107 10.25107 4.40045 0.000349 0.000349 0.004104 +In 10.23346 4.38521 10.25295 -0.000443 0.001592 0.000676 +In 4.38521 10.23346 10.25295 0.001592 -0.000443 0.000676 +In 7.31171 7.31171 4.40061 0.000146 0.000146 0.003801 +In 7.30659 4.40447 7.34322 -0.001555 0.002673 -0.000346 +In 4.40447 7.30659 7.34322 0.002673 -0.001555 -0.000346 +In 1.51524 1.51524 10.257 0.006237 0.006237 -0.002519 +In 1.47569 10.26448 1.47734 0.001346 0.000163 -0.000686 +In 10.26448 1.47569 1.47734 0.000163 0.001346 -0.000686 +In 1.50897 7.3149 4.35903 0.002133 -0.002188 0.001238 +In 1.45941 4.39746 7.311 -0.000942 0.001774 -0.006101 +In 7.3149 1.50897 4.35903 -0.002188 0.002133 0.001238 +In 4.39746 1.45941 7.311 0.001774 -0.000942 -0.006101 +In 7.30085 4.38048 1.4781 -0.002276 0.000186 -0.000712 +In 4.38048 7.30085 1.4781 0.000186 -0.002276 -0.000712 +In 10.25031 4.34665 4.35919 -6.4e-5 0.001703 -0.001645 +In 4.34665 10.25031 4.35919 0.001703 -6.4e-5 -0.001645 +In 4.34219 4.34219 10.25714 0.002035 0.002035 -0.00254 +In 1.47199 1.47199 4.40596 -0.004691 -0.004691 0.00381 +In 1.46388 4.39311 1.47421 -5.8e-5 -0.003042 -0.004237 +In 4.39311 1.46388 1.47421 -0.003042 -5.8e-5 -0.004237 +In 4.38447 4.38447 4.40588 0.003154 0.003154 0.0016 +P 9.55098 9.55098 8.2632 0.008395 0.008395 0.004548 +P 8.0189 8.0189 8.26495 -0.006125 -0.006125 -0.011773 +P 0.07618 0.07618 8.82381 -0.003098 -0.003098 0.004939 +P 0.02777 8.75955 0.06344 -0.000301 -0.003265 0.003269 +P 8.75955 0.02777 0.06344 -0.003265 -0.000301 0.003269 +P 0.06531 8.78226 5.79879 0.004215 -0.000915 0.001663 +P 0.0012 5.85501 8.80483 0.001334 0.000153 -0.001182 +P 8.78226 0.06531 5.79879 -0.000915 0.004215 0.001663 +P 8.80439 5.82833 0.06294 0.000231 0.005198 6.7e-5 +P 5.85501 0.0012 8.80483 0.000153 0.001334 -0.001182 +P 5.82833 8.80439 0.06294 0.005198 0.000231 6.7e-5 +P 8.78094 5.78933 5.79785 0.004046 -0.001166 0.00248 +P 5.78933 8.78094 5.79785 -0.001166 0.004046 0.00248 +P 5.78207 5.78207 8.82335 -0.00296 -0.00296 0.004881 +P 2.92778 8.78161 8.78382 -0.000334 0.001035 0.003781 +P 8.78161 2.92778 8.78382 0.001035 -0.000334 0.003781 +P 8.78144 8.78144 2.95514 -7.2e-5 -7.2e-5 0.001852 +P 2.9377 0.00997 0.00416 -0.002035 0.000324 0.005678 +P 0.00997 2.9377 0.00416 0.000324 -0.002035 0.005678 +P 0.00962 0.00962 2.94022 9.4e-5 9.4e-5 -0.001033 +P 2.92219 11.70285 5.861 -0.005112 0.001801 0.003409 +P 11.70285 2.92219 5.861 0.001801 -0.005112 0.003409 +P 2.91978 5.84679 0.00511 -0.001312 0.001555 0.000416 +P 0.01591 5.84095 2.94615 -0.001619 -0.001295 -0.000235 +P 5.84679 2.91978 0.00511 0.001555 -0.001312 0.000416 +P 5.84095 0.01591 2.94615 -0.001295 -0.001619 -0.000235 +P 2.93434 5.86127 5.86008 -0.000342 4.7e-5 0.004934 +P 5.86127 2.93434 5.86008 4.7e-5 -0.000342 0.004934 +P 5.84618 5.84618 2.93957 0.002837 0.002837 -0.001098 +P 2.92908 2.92908 8.75287 -0.002489 -0.002489 0.000167 +P 2.9278 8.78272 2.89631 0.000816 -0.000456 -0.003775 +P 8.78272 2.9278 2.89631 -0.000456 0.000816 -0.003775 +P 2.92819 2.92819 2.9329 -0.000452 -0.000452 -6.3e-5 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87178487 stress="-0.8011 2.67811 0.03108 2.67811 -0.8011 0.03108 0.03108 0.03108 1.32819" pbc="T T T" +In 10.37706 10.37706 10.428 -0.002117 -0.002117 -0.000489 +In 10.34801 7.21414 7.18047 -0.000851 0.000726 0.001736 +In 7.21414 10.34801 7.18047 0.000726 -0.000851 0.001736 +In 7.1886 7.1886 10.42661 0.002375 0.002375 0.000438 +In 1.45103 10.25732 7.34379 0.000442 -0.00152 0.002284 +In 1.47092 7.32966 10.25456 -0.000723 0.000623 -0.002325 +In 10.25732 1.45103 7.34379 -0.00152 0.000442 0.002284 +In 10.25127 7.3123 1.51842 0.000361 1.8e-5 -0.001001 +In 7.32966 1.47092 10.25456 0.000623 -0.000723 -0.002325 +In 7.3123 10.25127 1.51842 1.8e-5 0.000361 -0.001001 +In 10.25123 10.25123 4.40133 -0.000297 -0.000297 0.00179 +In 10.23372 4.3854 10.25366 0.00045 -0.000544 -0.000776 +In 4.3854 10.23372 10.25366 -0.000544 0.00045 -0.000776 +In 7.31172 7.31172 4.40158 0.001249 0.001249 0.001306 +In 7.30651 4.40504 7.34353 0.000664 -0.000409 0.00134 +In 4.40504 7.30651 7.34353 -0.000409 0.000664 0.00134 +In 1.51537 1.51537 10.25703 0.003748 0.003748 -0.000705 +In 1.47506 10.26421 1.4771 0.001929 1.0e-5 -0.000209 +In 10.26421 1.47506 1.4771 1.0e-5 0.001929 -0.000209 +In 1.5096 7.31468 4.35896 0.00131 -0.001657 0.000576 +In 1.45948 4.39734 7.30984 -0.000493 0.000673 -0.001129 +In 7.31468 1.5096 4.35896 -0.001657 0.00131 0.000576 +In 4.39734 1.45948 7.30984 0.000673 -0.000493 -0.001129 +In 7.30073 4.38129 1.47756 -0.000908 -0.001679 -0.000239 +In 4.38129 7.30073 1.47756 -0.001679 -0.000908 -0.000239 +In 10.25004 4.34626 4.35857 0.002152 0.000226 0.000102 +In 4.34626 10.25004 4.35857 0.000226 0.002152 0.000102 +In 4.34213 4.34213 10.25638 -0.001135 -0.001135 0.002375 +In 1.47146 1.47146 4.40595 -0.003704 -0.003704 0.003406 +In 1.46442 4.39235 1.47472 -0.002233 -0.000169 -0.003987 +In 4.39235 1.46442 1.47472 -0.000169 -0.002233 -0.003987 +In 4.38498 4.38498 4.40558 0.002301 0.002301 0.002943 +P 9.55156 9.55156 8.262 -0.007442 -0.007442 -0.009607 +P 8.01839 8.01839 8.26288 0.005668 0.005668 -0.011376 +P 0.07572 0.07572 8.82464 0.001583 0.001583 0.000541 +P 0.02711 8.75951 0.06334 -0.000847 -0.001531 0.000506 +P 8.75951 0.02711 0.06334 -0.001531 -0.000847 0.000506 +P 0.06599 8.78204 5.79899 0.00242 -0.000756 0.00217 +P 0.00167 5.85449 8.80487 0.001967 0.000536 -0.00102 +P 8.78204 0.06599 5.79899 -0.000756 0.00242 0.00217 +P 8.80449 5.8293 0.06259 0.000709 0.002309 0.001603 +P 5.85449 0.00167 8.80487 0.000536 0.001967 -0.00102 +P 5.8293 8.80449 0.06259 0.002309 0.000709 0.001603 +P 8.78134 5.78892 5.79777 0.001891 -0.00171 0.002844 +P 5.78892 8.78134 5.79777 -0.00171 0.001891 0.002844 +P 5.78226 5.78226 8.82426 -0.000809 -0.000809 -0.000526 +P 2.92809 8.78157 8.78451 -0.001919 0.000491 0.002795 +P 8.78157 2.92809 8.78451 0.000491 -0.001919 0.002795 +P 8.78138 8.78138 2.95596 0.001101 0.001101 -0.000544 +P 2.9372 0.01008 0.00491 0.000789 0.000273 0.002148 +P 0.01008 2.9372 0.00491 0.000273 0.000789 0.002148 +P 0.00952 0.00952 2.93999 -0.00238 -0.00238 0.001516 +P 2.92163 11.70272 5.86072 -0.002128 -0.001114 0.003591 +P 11.70272 2.92163 5.86072 -0.001114 -0.002128 0.003591 +P 2.92006 5.84627 0.00552 -0.001855 0.001921 -0.001499 +P 0.01609 5.84067 2.94636 -0.000521 -0.000467 -0.001954 +P 5.84627 2.92006 0.00552 0.001921 -0.001855 -0.001499 +P 5.84067 0.01609 2.94636 -0.000467 -0.000521 -0.001954 +P 2.93511 5.86129 5.86005 -0.001761 0.001663 0.005418 +P 5.86129 2.93511 5.86005 0.001663 -0.001761 0.005418 +P 5.84655 5.84655 2.93975 0.003682 0.003682 -0.001914 +P 2.92871 2.92871 8.7526 -0.000207 -0.000207 -0.003957 +P 2.92782 8.78256 2.89551 0.000849 -0.002374 -0.004036 +P 8.78256 2.92782 2.89551 -0.002374 0.000849 -0.004036 +P 2.92819 2.92819 2.93426 -0.000848 -0.000848 -0.003071 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87179022 stress="-0.80556 2.6812 0.03311 2.6812 -0.80556 0.03311 0.03311 0.03311 1.33122" pbc="T T T" +In 10.37676 10.37676 10.4275 -0.002098 -0.002098 0.004225 +In 10.34816 7.21392 7.18041 -0.000294 0.001118 0.002103 +In 7.21392 10.34816 7.18041 0.001118 -0.000294 0.002103 +In 7.18889 7.18889 10.42637 0.002783 0.002783 -2.1e-5 +In 1.45102 10.25738 7.34393 0.000872 -0.002046 0.003017 +In 1.47089 7.32959 10.25476 -0.000251 0.000413 -0.002464 +In 10.25738 1.45102 7.34393 -0.002046 0.000872 0.003017 +In 10.25131 7.3123 1.51848 0.000137 0.000256 0.000211 +In 7.32959 1.47089 10.25476 0.000413 -0.000251 -0.002464 +In 7.3123 10.25131 1.51848 0.000256 0.000137 0.000211 +In 10.25127 10.25127 4.40156 -0.000368 -0.000368 0.001742 +In 10.2338 4.38544 10.25384 0.00089 -0.000967 -0.000612 +In 4.38544 10.2338 10.25384 -0.000967 0.00089 -0.000612 +In 7.31172 7.31172 4.40183 0.001542 0.001542 0.001281 +In 7.30649 4.40519 7.34362 0.001148 -0.000732 0.002036 +In 4.40519 7.30649 7.34362 -0.000732 0.001148 0.002036 +In 1.5154 1.5154 10.25704 0.003201 0.003201 -0.000193 +In 1.47489 10.26414 1.47704 0.001673 -0.000227 -0.000242 +In 10.26414 1.47489 1.47704 -0.000227 0.001673 -0.000242 +In 1.50976 7.31463 4.35894 0.001433 -0.001649 0.000348 +In 1.4595 4.39731 7.30953 -0.000343 0.000304 -0.000483 +In 7.31463 1.50976 4.35894 -0.001649 0.001433 0.000348 +In 4.39731 1.4595 7.30953 0.000304 -0.000343 -0.000483 +In 7.3007 4.3815 1.47742 -0.000616 -0.00166 -0.00047 +In 4.3815 7.3007 1.47742 -0.00166 -0.000616 -0.00047 +In 10.24997 4.34615 4.35841 0.002547 -0.000434 0.000139 +In 4.34615 10.24997 4.35841 -0.000434 0.002547 0.000139 +In 4.34212 4.34212 10.25619 -0.002021 -0.002021 0.00314 +In 1.47132 1.47132 4.40594 -0.003799 -0.003799 0.00327 +In 1.46456 4.39215 1.47486 -0.002515 0.000167 -0.003635 +In 4.39215 1.46456 1.47486 0.000167 -0.002515 -0.003635 +In 4.38511 4.38511 4.4055 0.002486 0.002486 0.003003 +P 9.55172 9.55172 8.26168 -0.0115 -0.0115 -0.013271 +P 8.01826 8.01826 8.26234 0.008681 0.008681 -0.011273 +P 0.0756 0.0756 8.82486 0.002768 0.002768 -0.000629 +P 0.02693 8.75951 0.06331 -0.00099 -0.001148 -0.000209 +P 8.75951 0.02693 0.06331 -0.001148 -0.00099 -0.000209 +P 0.06617 8.78198 5.79904 0.001942 -0.000713 0.002306 +P 0.0018 5.85436 8.80488 0.00211 0.000634 -0.000995 +P 8.78198 0.06617 5.79904 -0.000713 0.001942 0.002306 +P 8.80451 5.82955 0.0625 0.000857 0.001571 0.001983 +P 5.85436 0.0018 8.80488 0.000634 0.00211 -0.000995 +P 5.82955 8.80451 0.0625 0.001571 0.000857 0.001983 +P 8.78144 5.78881 5.79775 0.001313 -0.001842 0.00295 +P 5.78881 8.78144 5.79775 -0.001842 0.001313 0.00295 +P 5.78231 5.78231 8.8245 -0.000264 -0.000264 -0.001967 +P 2.92817 8.78156 8.78468 -0.002339 0.000357 0.002551 +P 8.78156 2.92817 8.78468 0.000357 -0.002339 0.002551 +P 8.78137 8.78137 2.95618 0.001401 0.001401 -0.001156 +P 2.93707 0.01011 0.0051 0.001515 0.000261 0.00123 +P 0.01011 2.93707 0.0051 0.000261 0.001515 0.00123 +P 0.0095 0.0095 2.93993 -0.003025 -0.003025 0.002175 +P 2.92149 11.70269 5.86065 -0.001377 -0.001856 0.003626 +P 11.70269 2.92149 5.86065 -0.001856 -0.001377 0.003626 +P 2.92013 5.84613 0.00562 -0.002 0.002011 -0.002012 +P 0.01613 5.8406 2.94642 -0.000251 -0.000272 -0.002402 +P 5.84613 2.92013 0.00562 0.002011 -0.002 -0.002012 +P 5.8406 0.01613 2.94642 -0.000272 -0.000251 -0.002402 +P 2.93531 5.86129 5.86005 -0.002141 0.002067 0.005513 +P 5.86129 2.93531 5.86005 0.002067 -0.002141 0.005513 +P 5.84665 5.84665 2.9398 0.003886 0.003886 -0.002146 +P 2.92861 2.92861 8.75252 0.00037 0.00037 -0.005034 +P 2.92783 8.78252 2.89529 0.000854 -0.00287 -0.004112 +P 8.78252 2.92783 2.89529 -0.00287 0.000854 -0.004112 +P 2.92819 2.92819 2.93462 -0.000958 -0.000958 -0.003907 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.845919 stress="-0.73362 3.13667 0.03644 3.13667 -0.73362 0.03644 0.03644 0.03644 1.26662" pbc="T T T" +In 10.38456 10.38456 10.43859 0.009851 0.009851 -0.030473 +In 10.3497 7.21114 7.16544 -0.031176 0.040809 0.039488 +In 7.21114 10.3497 7.16544 0.040809 -0.031176 0.039488 +In 7.17661 7.17661 10.43792 0.009479 0.009479 -0.026383 +In 1.4421 10.25913 7.33873 0.003368 0.00733 0.007245 +In 1.46665 7.33964 10.24992 -0.008818 -0.001377 0.0037 +In 10.25913 1.4421 7.33873 0.00733 0.003368 0.007245 +In 10.24893 7.3119 1.51756 0.009499 -0.004758 -0.040629 +In 7.33964 1.46665 10.24992 -0.001377 -0.008818 0.0037 +In 7.3119 10.24893 1.51756 -0.004758 0.009499 -0.040629 +In 10.2466 10.2466 4.38923 0.028093 0.028093 0.055265 +In 10.2246 4.38728 10.25311 0.02383 -0.000481 0.019548 +In 4.38728 10.2246 10.25311 -0.000481 0.02383 0.019548 +In 7.31443 7.31443 4.38901 -0.019581 -0.019581 0.05352 +In 7.30173 4.40835 7.33846 0.002732 -0.03111 0.005313 +In 4.40835 7.30173 7.33846 -0.03111 0.002732 0.005313 +In 1.53915 1.53915 10.2546 -0.079091 -0.079091 0.038363 +In 1.49752 10.26003 1.50099 -0.075025 0.049424 -0.086745 +In 10.26003 1.49752 1.50099 0.049424 -0.075025 -0.086745 +In 1.50705 7.3084 4.34629 -0.03245 -0.026395 0.107946 +In 1.45792 4.39793 7.31156 -0.030551 0.029184 -0.035468 +In 7.3084 1.50705 4.34629 -0.026395 -0.03245 0.107946 +In 4.39793 1.45792 7.31156 0.029184 -0.030551 -0.035468 +In 7.29739 4.36268 1.4975 -0.029692 0.085811 -0.086183 +In 4.36268 7.29739 1.4975 0.085811 -0.029692 -0.086183 +In 10.25776 4.35052 4.35155 0.036518 0.01468 0.111613 +In 4.35052 10.25776 4.35155 0.01468 0.036518 0.111613 +In 4.33639 4.33639 10.27653 0.039253 0.039253 -0.01661 +In 1.47054 1.47054 4.39967 0.029934 0.029934 0.020486 +In 1.46448 4.39605 1.46602 0.005483 -0.000255 0.011773 +In 4.39605 1.46448 1.46602 -0.000255 0.005483 0.011773 +In 4.38618 4.38618 4.40058 -0.025233 -0.025233 0.028752 +P 9.54548 9.54548 8.27336 0.021532 0.021532 0.008854 +P 8.01633 8.01633 8.27386 -0.013561 -0.013561 0.012574 +P 0.08863 0.08863 8.83439 -0.037787 -0.037787 -0.02614 +P 0.03852 8.76579 0.08031 -0.022258 -0.003925 -0.037922 +P 8.76579 0.03852 0.08031 -0.003925 -0.022258 -0.037922 +P 0.06746 8.78045 5.78232 -0.02289 0.013545 0.064059 +P 11.70486 5.85683 8.8057 -0.002498 0.004993 -0.016098 +P 8.78045 0.06746 5.78232 0.013545 -0.02289 0.064059 +P 8.79583 5.81597 0.07975 0.003513 0.036011 -0.050566 +P 5.85683 11.70486 8.8057 0.004993 -0.002498 -0.016098 +P 5.81597 8.79583 0.07975 0.036011 0.003513 -0.050566 +P 8.78138 5.78686 5.78275 -0.03213 0.024662 0.075809 +P 5.78686 8.78138 5.78275 0.024662 -0.03213 0.075809 +P 5.76745 5.76745 8.83441 0.07823 0.07823 -0.079103 +P 2.92561 8.78562 8.77711 0.018106 -0.032294 -0.020549 +P 8.78562 2.92561 8.77711 -0.032294 0.018106 -0.020549 +P 8.78076 8.78076 2.95162 -0.001734 -0.001734 -0.038233 +P 2.94022 0.00777 0.00631 -0.005669 -0.002273 -0.026859 +P 0.00777 2.94022 0.00631 -0.002273 -0.005669 -0.026859 +P 0.00849 0.00849 2.94032 0.009954 0.009954 -0.015155 +P 2.92157 11.70201 5.8575 -0.008087 0.019586 0.016487 +P 11.70201 2.92157 5.8575 0.019586 -0.008087 0.016487 +P 2.91886 5.85515 0.00067 -0.050523 0.002872 0.043179 +P 0.0144 5.84023 2.94268 0.020584 -0.001006 -0.06187 +P 5.85515 2.91886 0.00067 0.002872 -0.050523 0.043179 +P 5.84023 0.0144 2.94268 -0.001006 0.020584 -0.06187 +P 2.92788 5.85835 5.85004 0.039454 0.013595 0.062154 +P 5.85835 2.92788 5.85004 0.013595 0.039454 0.062154 +P 5.84549 5.84549 2.93958 -0.000437 -0.000437 -0.002895 +P 2.94537 2.94537 8.74539 -0.058776 -0.058776 0.010493 +P 2.93634 8.77845 2.92139 -0.043893 0.028539 -0.105726 +P 8.77845 2.93634 2.92139 0.028539 -0.043893 -0.105726 +P 2.93144 2.93144 2.92498 -0.024722 -0.024722 0.007288 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87185802 stress="-0.78893 2.69864 0.03465 2.69864 -0.78893 0.03465 0.03465 0.03465 1.2828" pbc="T T T" +In 10.37574 10.37574 10.42656 -0.001742 -0.001742 -0.000227 +In 10.34852 7.21342 7.18047 0.004985 -0.001008 -0.001056 +In 7.21342 10.34852 7.18047 -0.001008 0.004985 -0.001056 +In 7.18997 7.18997 10.42572 0.002868 0.002868 -0.01037 +In 1.45107 10.25733 7.34462 0.00047 -0.002695 0.003409 +In 1.47078 7.32946 10.25506 -4.2e-5 0.000554 -0.00235 +In 10.25733 1.45107 7.34462 -0.002695 0.00047 0.003409 +In 10.25144 7.31234 1.51865 -0.000789 0.001123 0.003702 +In 7.32946 1.47078 10.25506 0.000554 -4.2e-5 -0.00235 +In 7.31234 10.25144 1.51865 0.001123 -0.000789 0.003702 +In 10.25135 10.25135 4.40236 -0.001635 -0.001635 0.002108 +In 10.23407 4.38548 10.25428 0.001039 -0.000258 -0.000729 +In 4.38548 10.23407 10.25428 -0.000258 0.001039 -0.000729 +In 7.31188 7.31188 4.40266 0.002827 0.002827 0.000584 +In 7.30654 4.40553 7.34404 0.003076 -0.002814 0.004139 +In 4.40553 7.30654 7.34404 -0.002814 0.003076 0.004139 +In 1.5158 1.5158 10.25705 0.000142 0.000142 0.001242 +In 1.47461 10.26393 1.47684 -0.000206 -0.000219 0.000363 +In 10.26393 1.47461 1.47684 -0.000219 -0.000206 0.000363 +In 1.51035 7.31431 4.35893 -0.000292 -0.000166 -0.001068 +In 1.45952 4.39725 7.30865 -0.001129 -0.001097 0.002945 +In 7.31431 1.51035 4.35893 -0.000166 -0.000292 -0.001068 +In 4.39725 1.45952 7.30865 -0.001097 -0.001129 0.002945 +In 7.30055 4.38192 1.47698 -0.00042 -0.00052 -0.001958 +In 4.38192 7.30055 1.47698 -0.00052 -0.00042 -0.001958 +In 10.25003 4.34582 4.35797 0.001701 -0.002411 0.000359 +In 4.34582 10.25003 4.35797 -0.002411 0.001701 0.000359 +In 4.34188 4.34188 10.25595 -0.002426 -0.002426 0.00292 +In 1.47057 1.47057 4.40625 -0.000238 -0.000238 0.000485 +In 1.4647 4.39163 1.47487 -0.001341 0.003172 -0.000884 +In 4.39163 1.4647 1.47487 0.003172 -0.001341 -0.000884 +In 4.38572 4.38572 4.40559 0.000358 0.000358 0.001865 +P 9.55101 9.55101 8.25951 0.007476 0.007476 -0.003237 +P 8.01875 8.01875 8.25975 -0.010999 -0.010999 0.003934 +P 0.07555 0.07555 8.82539 0.002283 0.002283 0.000231 +P 0.02636 8.75937 0.06321 0.000384 -4.2e-5 -0.002123 +P 8.75937 0.02636 0.06321 -4.2e-5 0.000384 -0.002123 +P 0.06685 8.78175 5.79941 0.000242 -0.00077 0.000257 +P 0.00234 5.85405 8.80481 -2.2e-5 -0.000146 0.000389 +P 8.78175 0.06685 5.79941 -0.00077 0.000242 0.000257 +P 8.80467 5.8304 0.06244 0.001061 -0.002401 0.000354 +P 5.85405 0.00234 8.80481 -0.000146 -2.2e-5 0.000389 +P 5.8304 8.80467 0.06244 -0.002401 0.001061 0.000354 +P 8.78186 5.78833 5.79798 -0.000187 -0.001415 0.000586 +P 5.78833 8.78186 5.79798 -0.001415 -0.000187 0.000586 +P 5.78242 5.78242 8.82495 0.001283 0.001283 -0.000821 +P 2.92816 8.78157 8.78542 -0.00039 -9.1e-5 0.000912 +P 8.78157 2.92816 8.78542 -9.1e-5 -0.00039 0.000912 +P 8.78146 8.78146 2.95666 0.001593 0.001593 -0.000971 +P 2.93687 0.01022 0.00576 0.001075 -0.00023 -0.004072 +P 0.01022 2.93687 0.00576 -0.00023 0.001075 -0.004072 +P 0.00913 0.00913 2.93997 -0.003094 -0.003094 0.001068 +P 2.92095 11.70241 5.8608 0.001522 -0.003346 0.001743 +P 11.70241 2.92095 5.8608 -0.003346 0.001522 0.001743 +P 2.92013 5.84595 0.00572 -0.001705 0.000797 -0.00254 +P 0.01623 5.84037 2.94633 0.001449 0.00069 -0.001505 +P 5.84595 2.92013 0.00572 0.000797 -0.001705 -0.00254 +P 5.84037 0.01623 2.94633 0.00069 0.001449 -0.001505 +P 2.93565 5.8615 5.86057 -0.000503 0.001723 0.001675 +P 5.8615 2.93565 5.86057 0.001723 -0.000503 0.001675 +P 5.8473 5.8473 2.93972 0.001611 0.001611 -0.000433 +P 2.92838 2.92838 8.75183 0.002842 0.002842 -0.004117 +P 2.92793 8.78212 2.89431 0.00049 -0.001329 0.000742 +P 8.78212 2.92793 2.89431 -0.001329 0.00049 0.000742 +P 2.92809 2.92809 2.93521 -0.00072 -0.00072 -0.000835 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87185749 stress="-0.78287 2.6995 0.03477 2.6995 -0.78287 0.03477 0.03477 0.03477 1.2863" pbc="T T T" +In 10.37571 10.37571 10.42654 -0.00156 -0.00156 -0.000214 +In 10.34853 7.21341 7.18047 0.005048 -0.000957 -0.001131 +In 7.21341 10.34853 7.18047 -0.000957 0.005048 -0.001131 +In 7.19 7.19 10.42571 0.00269 0.00269 -0.010551 +In 1.45107 10.25732 7.34464 0.000434 -0.002695 0.003289 +In 1.47078 7.32946 10.25506 -6.0e-6 0.00059 -0.002411 +In 10.25732 1.45107 7.34464 -0.002695 0.000434 0.003289 +In 10.25144 7.31234 1.51865 -0.000849 0.001123 0.003753 +In 7.32946 1.47078 10.25506 0.00059 -6.0e-6 -0.002411 +In 7.31234 10.25144 1.51865 0.001123 -0.000849 0.003753 +In 10.25135 10.25135 4.40238 -0.001689 -0.001689 0.001968 +In 10.23408 4.38548 10.2543 0.000982 -0.000244 -0.000816 +In 4.38548 10.23408 10.2543 -0.000244 0.000982 -0.000816 +In 7.31188 7.31188 4.40268 0.002836 0.002836 0.000421 +In 7.30654 4.40554 7.34405 0.003114 -0.002926 0.004109 +In 4.40554 7.30654 7.34405 -0.002926 0.003114 0.004109 +In 1.51581 1.51581 10.25705 -2.6e-5 -2.6e-5 0.001275 +In 1.4746 10.26392 1.47684 -0.000185 -0.000162 0.000451 +In 10.26392 1.4746 1.47684 -0.000162 -0.000185 0.000451 +In 1.51037 7.31431 4.35893 -0.000457 -7.0e-5 -0.001107 +In 1.45952 4.39725 7.30863 -0.001155 -0.001124 0.003185 +In 7.31431 1.51037 4.35893 -7.0e-5 -0.000457 -0.001107 +In 4.39725 1.45952 7.30863 -0.001124 -0.001155 0.003185 +In 7.30055 4.38193 1.47697 -0.000391 -0.000576 -0.001897 +In 4.38193 7.30055 1.47697 -0.000576 -0.000391 -0.001897 +In 10.25003 4.34581 4.35796 0.001671 -0.002398 0.00044 +In 4.34581 10.25003 4.35796 -0.002398 0.001671 0.00044 +In 4.34187 4.34187 10.25594 -0.002373 -0.002373 0.002975 +In 1.47055 1.47055 4.40626 -1.1e-5 -1.1e-5 0.000345 +In 1.4647 4.39161 1.47487 -0.00133 0.003369 -0.000809 +In 4.39161 1.4647 1.47487 0.003369 -0.00133 -0.000809 +In 4.38574 4.38574 4.40559 0.000183 0.000183 0.001781 +P 9.55099 9.55099 8.25945 0.007994 0.007994 -0.00284 +P 8.01876 8.01876 8.25968 -0.011525 -0.011525 0.004463 +P 0.07555 0.07555 8.8254 0.002262 0.002262 0.000187 +P 0.02634 8.75937 0.06321 0.000416 -6.3e-5 -0.002156 +P 8.75937 0.02634 0.06321 -6.3e-5 0.000416 -0.002156 +P 0.06686 8.78175 5.79942 0.00018 -0.000747 0.000235 +P 0.00236 5.85405 8.80481 -0.000112 -0.000124 0.000412 +P 8.78175 0.06686 5.79942 -0.000747 0.00018 0.000235 +P 8.80467 5.83043 0.06244 0.001094 -0.002489 0.000314 +P 5.85405 0.00236 8.80481 -0.000124 -0.000112 0.000412 +P 5.83043 8.80467 0.06244 -0.002489 0.001094 0.000314 +P 8.78187 5.78832 5.79798 -0.000262 -0.001374 0.000556 +P 5.78832 8.78187 5.79798 -0.001374 -0.000262 0.000556 +P 5.78243 5.78243 8.82497 0.001321 0.001321 -0.000884 +P 2.92816 8.78157 8.78544 -0.000364 -7.8e-5 0.000859 +P 8.78157 2.92816 8.78544 -7.8e-5 -0.000364 0.000859 +P 8.78147 8.78147 2.95667 0.001595 0.001595 -0.000974 +P 2.93686 0.01022 0.00577 0.0011 -0.000224 -0.004208 +P 0.01022 2.93686 0.00577 -0.000224 0.0011 -0.004208 +P 0.00912 0.00912 2.93997 -0.003075 -0.003075 0.00109 +P 2.92094 11.7024 5.8608 0.001593 -0.003346 0.00169 +P 11.7024 2.92094 5.8608 -0.003346 0.001593 0.00169 +P 2.92013 5.84595 0.00572 -0.001699 0.000771 -0.002577 +P 0.01624 5.84036 2.94633 0.001475 0.000694 -0.001486 +P 5.84595 2.92013 0.00572 0.000771 -0.001699 -0.002577 +P 5.84036 0.01624 2.94633 0.000694 0.001475 -0.001486 +P 2.93566 5.86151 5.86058 -0.000491 0.001701 0.00155 +P 5.86151 2.93566 5.86058 0.001701 -0.000491 0.00155 +P 5.84732 5.84732 2.93972 0.001515 0.001515 -0.000386 +P 2.92837 2.92837 8.75181 0.002904 0.002904 -0.004055 +P 2.92793 8.78211 2.89429 0.000484 -0.001268 0.0009 +P 8.78211 2.92793 2.89429 -0.001268 0.000484 0.0009 +P 2.92809 2.92809 2.93522 -0.000717 -0.000717 -0.000889 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85016056 stress="-0.70724 2.66917 -0.17528 2.66917 -0.70724 -0.17528 -0.17528 -0.17528 1.23433" pbc="T T T" +In 10.38499 10.38499 10.43843 0.003307 0.003307 -0.034723 +In 10.34895 7.21179 7.16555 -0.023196 0.037711 0.047247 +In 7.21179 10.34895 7.16555 0.037711 -0.023196 0.047247 +In 7.17616 7.17616 10.43758 0.021723 0.021723 -0.02592 +In 1.44195 10.25931 7.33848 0.007631 0.005386 0.014571 +In 1.46659 7.33938 10.24999 -0.009801 0.003977 0.003319 +In 10.25931 1.44195 7.33848 0.005386 0.007631 0.014571 +In 10.2491 7.3116 1.51719 0.008272 0.000236 -0.043039 +In 7.33938 1.46659 10.24999 0.003977 -0.009801 0.003319 +In 7.3116 10.2491 1.51719 0.000236 0.008272 -0.043039 +In 10.24775 10.24775 4.39139 0.011948 0.011948 0.02452 +In 10.22563 4.38738 10.25399 0.008329 -0.002304 0.006129 +In 4.38738 10.22563 10.25399 -0.002304 0.008329 0.006129 +In 7.31322 7.31322 4.39112 0.000112 0.000112 0.023496 +In 7.30144 4.40766 7.33813 0.009694 -0.02438 0.013753 +In 4.40766 7.30144 7.33813 -0.02438 0.009694 0.013753 +In 1.53857 1.53857 10.25449 -0.087043 -0.087043 0.051386 +In 1.49688 10.26023 1.50017 -0.081435 0.05879 -0.092243 +In 10.26023 1.49688 1.50017 0.05879 -0.081435 -0.092243 +In 1.50547 7.3066 4.35069 -0.009654 0.003084 0.044245 +In 1.4578 4.39858 7.31102 -0.035423 0.022832 -0.032798 +In 7.3066 1.50547 4.35069 0.003084 -0.009654 0.044245 +In 4.39858 1.4578 7.31102 0.022832 -0.035423 -0.032798 +In 7.2962 4.36496 1.49579 -0.012177 0.059352 -0.072401 +In 4.36496 7.2962 1.49579 0.059352 -0.012177 -0.072401 +In 10.2608 4.35308 4.35729 -0.012019 -0.02908 0.023835 +In 4.35308 10.2608 4.35729 -0.02908 -0.012019 0.023835 +In 4.34255 4.34255 10.28203 -0.060079 -0.060079 -0.113171 +In 1.47193 1.47193 4.40076 0.008798 0.008798 0.003683 +In 1.46488 4.39738 1.4667 -0.000944 -0.028524 0.00066 +In 4.39738 1.46488 1.4667 -0.028524 -0.000944 0.00066 +In 4.38554 4.38554 4.40189 -0.01867 -0.01867 0.0089 +P 9.54487 9.54487 8.27302 0.039916 0.039916 0.018237 +P 8.01707 8.01707 8.27364 -0.032774 -0.032774 0.020321 +P 0.08827 0.08827 8.83429 -0.040154 -0.040154 -0.030724 +P 0.03836 8.76596 0.08028 -0.024711 -0.008469 -0.046974 +P 8.76596 0.03836 0.08028 -0.008469 -0.024711 -0.046974 +P 0.06741 8.78063 5.78276 -0.027761 0.013501 0.071397 +P 11.70508 5.85671 8.80577 -0.007619 0.008606 -0.021578 +P 8.78063 0.06741 5.78276 0.013501 -0.027761 0.071397 +P 8.79575 5.81632 0.07957 0.006148 0.038003 -0.059838 +P 5.85671 11.70508 8.80577 0.008606 -0.007619 -0.021578 +P 5.81632 8.79575 0.07957 0.038003 0.006148 -0.059838 +P 8.78135 5.78705 5.7833 -0.039823 0.027136 0.083905 +P 5.78705 8.78135 5.7833 0.027136 -0.039823 0.083905 +P 5.7684 5.7684 8.83431 0.078464 0.078464 -0.097535 +P 2.92574 8.7846 8.77641 0.019897 -0.019449 -0.011255 +P 8.7846 2.92574 8.77641 -0.019449 0.019897 -0.011255 +P 8.78079 8.78079 2.94902 -0.002758 -0.002758 0.004969 +P 2.94012 0.00668 0.00531 -0.005461 0.019718 -0.013082 +P 0.00668 2.94012 0.00531 0.019718 -0.005461 -0.013082 +P 0.00787 0.00787 2.9394 0.024814 0.024814 -0.000118 +P 2.92176 11.70179 5.85698 -0.014597 0.029428 0.031873 +P 11.70179 2.92176 5.85698 0.029428 -0.014597 0.031873 +P 2.91808 5.85451 0.00121 -0.047087 0.016811 0.0428 +P 0.01497 5.83987 2.94029 0.013377 0.006248 -0.027302 +P 5.85451 2.91808 0.00121 0.016811 -0.047087 0.0428 +P 5.83987 0.01497 2.94029 0.006248 0.013377 -0.027302 +P 2.92823 5.85932 5.8508 0.042614 -0.003393 0.062346 +P 5.85932 2.92823 5.8508 -0.003393 0.042614 0.062346 +P 5.84616 5.84616 2.93846 -0.014078 -0.014078 0.019561 +P 2.93841 2.93841 8.74016 0.051704 0.051704 0.098714 +P 2.93339 8.7788 2.9154 0.003639 0.023255 -0.013049 +P 8.7788 2.93339 2.9154 0.023255 0.003639 -0.013049 +P 2.93051 2.93051 2.92525 -0.0116 -0.0116 0.003363 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85999948 stress="-0.78293 2.67881 -0.07579 2.67881 -0.78293 -0.07579 -0.07579 -0.07579 1.30931" pbc="T T T" +In 10.38528 10.38528 10.43662 -0.003883 -0.003883 -0.009443 +In 10.34755 7.21388 7.16798 -0.027507 0.029121 0.050499 +In 7.21388 10.34755 7.16798 0.029121 -0.027507 0.050499 +In 7.17713 7.17713 10.43617 0.01846 0.01846 -0.013367 +In 1.44229 10.25964 7.33914 0.015333 -0.002305 0.01581 +In 1.46608 7.3395 10.25018 -0.004009 -0.001971 -0.005175 +In 10.25964 1.44229 7.33914 -0.002305 0.015333 0.01581 +In 10.24957 7.31153 1.51489 0.001779 0.003413 -0.025094 +In 7.3395 1.46608 10.25018 -0.001971 -0.004009 -0.005175 +In 7.31153 10.24957 1.51489 0.003413 0.001779 -0.025094 +In 10.24869 10.24869 4.39326 0.00475 0.00475 0.006219 +In 10.22635 4.38729 10.25455 0.004755 -0.002787 -0.010152 +In 4.38729 10.22635 10.25455 -0.002787 0.004755 -0.010152 +In 7.31288 7.31288 4.39293 0.001724 0.001724 0.010879 +In 7.30185 4.40622 7.33873 0.01064 -0.009378 0.013094 +In 4.40622 7.30185 7.33873 -0.009378 0.01064 0.013094 +In 1.53398 1.53398 10.25706 -0.052247 -0.052247 0.008363 +In 1.49256 10.26327 1.49526 -0.047995 0.025741 -0.058723 +In 10.26327 1.49256 1.49526 0.025741 -0.047995 -0.058723 +In 1.50452 7.30623 4.35421 0.007738 0.017362 0.017233 +In 1.45596 4.39993 7.3092 -0.005429 0.0047 0.001489 +In 7.30623 1.50452 4.35421 0.017362 0.007738 0.017233 +In 4.39993 1.45596 7.3092 0.0047 -0.005429 0.001489 +In 7.29524 4.36863 1.49162 0.009683 0.031396 -0.036457 +In 4.36863 7.29524 1.49162 0.031396 0.009683 -0.036457 +In 10.26108 4.35234 4.36016 -0.029232 -0.013949 0.002182 +In 4.35234 10.26108 4.36016 -0.013949 -0.029232 0.002182 +In 4.34129 4.34129 10.27788 -0.013853 -0.013853 -0.079671 +In 1.47278 1.47278 4.40126 0.003011 0.003011 0.001414 +In 1.46495 4.39632 1.46693 -0.003566 -0.027319 0.004854 +In 4.39632 1.46495 1.46693 -0.027319 -0.003566 0.004854 +In 4.38441 4.38441 4.40273 -0.012493 -0.012493 0.005571 +P 9.54672 9.54672 8.27384 -0.000267 -0.000267 -0.002439 +P 8.01563 8.01563 8.27461 0.010549 0.010549 -0.002857 +P 0.08613 0.08613 8.8327 -0.024162 -0.024162 -0.024007 +P 0.03706 8.76558 0.07788 -0.025154 -8.8e-5 -0.046217 +P 8.76558 0.03706 0.07788 -8.8e-5 -0.025154 -0.046217 +P 0.06599 8.78136 5.78651 -0.015806 0.008525 0.049976 +P 11.70475 5.85712 8.8047 -0.008205 0.007906 -0.009816 +P 8.78136 0.06599 5.78651 0.008525 -0.015806 0.049976 +P 8.79604 5.81835 0.07649 0.009416 0.029927 -0.050204 +P 5.85712 11.70475 8.8047 0.007906 -0.008205 -0.009816 +P 5.81835 8.79604 0.07649 0.029927 0.009416 -0.050204 +P 8.77932 5.78848 5.78772 -0.009725 0.011112 0.052896 +P 5.78848 8.77932 5.78772 0.011112 -0.009725 0.052896 +P 5.77266 5.77266 8.82934 0.031936 0.031936 -0.040416 +P 2.92678 8.78331 8.77563 0.006606 -0.001627 0.007028 +P 8.78331 2.92678 8.77563 -0.001627 0.006606 0.007028 +P 8.78066 8.78066 2.94852 0.001514 0.001514 0.011049 +P 2.93981 0.00736 0.00436 -0.001819 0.013003 -0.006895 +P 0.00736 2.93981 0.00436 0.013003 -0.001819 -0.006895 +P 0.00895 0.00895 2.93912 0.017241 0.017241 0.011661 +P 2.92107 11.70322 5.85844 -0.016467 0.01935 0.023648 +P 11.70322 2.92107 5.85844 0.01935 -0.016467 0.023648 +P 2.91546 5.85518 0.00354 -0.014466 -0.003 0.005814 +P 0.01582 5.84009 2.93821 -0.000339 0.001101 0.00369 +P 5.85518 2.91546 0.00354 -0.003 -0.014466 0.005814 +P 5.84009 0.01582 2.93821 0.001101 -0.000339 0.00369 +P 2.93049 5.85943 5.85418 0.02174 -0.00585 0.03238 +P 5.85943 2.93049 5.85418 -0.00585 0.02174 0.03238 +P 5.84564 5.84564 2.93913 -0.011299 -0.011299 0.018842 +P 2.93901 2.93901 8.74364 0.006772 0.006772 0.054568 +P 2.93272 8.78007 2.913 -0.000473 0.015149 -0.012268 +P 8.78007 2.93272 2.913 0.015149 -0.000473 -0.012268 +P 2.92965 2.92965 2.9255 -0.00478 -0.00478 0.004452 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86370443 stress="-0.85282 2.68838 0.03067 2.68838 -0.85282 0.03067 0.03067 0.03067 1.39998" pbc="T T T" +In 10.3856 10.3856 10.43464 -0.011851 -0.011851 0.018681 +In 10.34602 7.21618 7.17064 -0.032134 0.01963 0.054352 +In 7.21618 10.34602 7.17064 0.01963 -0.032134 0.054352 +In 7.17819 7.17819 10.43463 0.014906 0.014906 0.000835 +In 1.44266 10.25999 7.33987 0.02405 -0.010718 0.01745 +In 1.46552 7.33964 10.25038 0.002429 -0.008343 -0.014456 +In 10.25999 1.44266 7.33987 -0.010718 0.02405 0.01745 +In 10.25009 7.31145 1.51239 -0.005299 0.006984 -0.005428 +In 7.33964 1.46552 10.25038 -0.008343 0.002429 -0.014456 +In 7.31145 10.25009 1.51239 0.006984 -0.005299 -0.005428 +In 10.24971 10.24971 4.39531 -0.003075 -0.003075 -0.013821 +In 10.22714 4.38719 10.25517 0.000705 -0.003351 -0.028049 +In 4.38719 10.22714 10.25517 -0.003351 0.000705 -0.028049 +In 7.3125 7.3125 4.3949 0.003668 0.003668 -0.003059 +In 7.3023 4.40465 7.33939 0.01192 0.007181 0.012724 +In 4.40465 7.3023 7.33939 0.007181 0.01192 0.012724 +In 1.52896 1.52896 10.25988 -0.014862 -0.014862 -0.037953 +In 1.48784 10.2666 1.48987 -0.011633 -0.01007 -0.022158 +In 10.2666 1.48784 1.48987 -0.01007 -0.011633 -0.022158 +In 1.50349 7.30584 4.35806 0.026613 0.032996 -0.012555 +In 1.45396 4.4014 7.30721 0.026927 -0.014517 0.038677 +In 7.30584 1.50349 4.35806 0.032996 0.026613 -0.012555 +In 4.4014 1.45396 7.30721 -0.014517 0.026927 0.038677 +In 7.29419 4.37265 1.48706 0.033183 0.000893 0.002624 +In 4.37265 7.29419 1.48706 0.000893 0.033183 0.002624 +In 10.26138 4.35154 4.36331 -0.048372 0.00197 -0.022164 +In 4.35154 10.26138 4.36331 0.00197 -0.048372 -0.022164 +In 4.33991 4.33991 10.27334 0.036161 0.036161 -0.042423 +In 1.47371 1.47371 4.40181 -0.003504 -0.003504 -0.001139 +In 1.46502 4.39516 1.46718 -0.006511 -0.026613 0.009348 +In 4.39516 1.46502 1.46718 -0.026613 -0.006511 0.009348 +In 4.38317 4.38317 4.40364 -0.005707 -0.005707 0.001818 +P 9.54875 9.54875 8.27475 -0.043378 -0.043378 -0.025501 +P 8.01404 8.01404 8.27567 0.057074 0.057074 -0.028733 +P 0.08379 0.08379 8.83096 -0.006514 -0.006514 -0.016701 +P 0.03564 8.76517 0.07526 -0.025591 0.009146 -0.045343 +P 8.76517 0.03564 0.07526 0.009146 -0.025591 -0.045343 +P 0.06444 8.78217 5.79062 -0.00271 0.003162 0.026531 +P 11.7044 5.85756 8.80352 -0.008845 0.007176 0.003057 +P 8.78217 0.06444 5.79062 0.003162 -0.00271 0.026531 +P 8.79636 5.82057 0.07311 0.013109 0.021046 -0.039608 +P 5.85756 11.7044 8.80352 0.007176 -0.008845 0.003057 +P 5.82057 8.79636 0.07311 0.021046 0.013109 -0.039608 +P 8.7771 5.79005 5.79255 0.02311 -0.006044 0.019141 +P 5.79005 8.7771 5.79255 -0.006044 0.02311 0.019141 +P 5.77732 5.77732 8.82389 -0.017995 -0.017995 0.020984 +P 2.92793 8.78191 8.77479 -0.008117 0.018103 0.027256 +P 8.78191 2.92793 8.77479 0.018103 -0.008117 0.027256 +P 8.78051 8.78051 2.94797 0.006147 0.006147 0.017629 +P 2.93948 0.00811 0.00331 0.002336 0.005655 -2.8e-5 +P 0.00811 2.93948 0.00331 0.005655 0.002336 -2.8e-5 +P 0.01014 0.01014 2.93882 0.009019 0.009019 0.024577 +P 2.92032 11.70479 5.86005 -0.018629 0.008302 0.014648 +P 11.70479 2.92032 5.86005 0.008302 -0.018629 0.014648 +P 2.9126 5.85591 0.00609 0.020757 -0.023858 -0.034195 +P 0.01675 5.84032 2.93593 -0.015162 -0.004269 0.037506 +P 5.85591 2.9126 0.00609 -0.023858 0.020757 -0.034195 +P 5.84032 0.01675 2.93593 -0.004269 -0.015162 0.037506 +P 2.93297 5.85955 5.85789 -0.001239 -0.00893 -0.000524 +P 5.85955 2.93297 5.85789 -0.00893 -0.001239 -0.000524 +P 5.84507 5.84507 2.93986 -0.008228 -0.008228 0.017926 +P 2.93967 2.93967 8.74746 -0.042903 -0.042903 0.005353 +P 2.93198 8.78148 2.91038 -0.004698 0.006542 -0.010854 +P 8.78148 2.93198 2.91038 0.006542 -0.004698 -0.010854 +P 2.92871 2.92871 2.92577 0.002771 0.002771 0.005618 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86736082 stress="-0.73713 2.81543 0.02921 2.81543 -0.73713 0.02921 0.02921 0.02921 1.34238" pbc="T T T" +In 10.38498 10.38498 10.43509 -0.009916 -0.009916 -0.02645 +In 10.34349 7.21822 7.17495 -0.005926 0.000902 0.024478 +In 7.21822 10.34349 7.17495 0.000902 -0.005926 0.024478 +In 7.17949 7.17949 10.43413 0.010345 0.010345 -0.029418 +In 1.44428 10.25946 7.34121 0.015093 -0.004843 0.008021 +In 1.46547 7.33917 10.24956 0.004858 -0.014224 -0.005697 +In 10.25946 1.44428 7.34121 -0.004843 0.015093 0.008021 +In 10.24994 7.31186 1.51115 0.001269 0.00354 0.006131 +In 7.33917 1.46547 10.24956 -0.014224 0.004858 -0.005697 +In 7.31186 10.24994 1.51115 0.00354 0.001269 0.006131 +In 10.24989 10.24989 4.39519 0.001453 0.001453 -0.000282 +In 10.22746 4.38695 10.25366 0.009384 -0.001535 -0.015765 +In 4.38695 10.22746 10.25366 -0.001535 0.009384 -0.015765 +In 7.31259 7.31259 4.39542 -0.000635 -0.000635 0.007528 +In 7.30319 4.40453 7.34042 0.007053 0.004973 0.009108 +In 4.40453 7.30319 7.34042 0.004973 0.007053 0.009108 +In 1.52625 1.52625 10.25854 -0.011726 -0.011726 -0.024533 +In 1.48543 10.26716 1.48658 -0.006287 -0.013387 -0.008314 +In 10.26716 1.48543 1.48658 -0.013387 -0.006287 -0.008314 +In 1.50476 7.30773 4.35866 0.013776 0.023486 -0.004191 +In 1.45491 4.40103 7.30889 0.018993 -0.014705 0.027956 +In 7.30773 1.50476 4.35866 0.023486 0.013776 -0.004191 +In 4.40103 1.45491 7.30889 -0.014705 0.018993 0.027956 +In 7.29587 4.37415 1.48559 0.021543 -0.002374 0.00057 +In 4.37415 7.29587 1.48559 -0.002374 0.021543 0.00057 +In 10.25849 4.35138 4.36306 -0.02357 -0.004954 -0.003507 +In 4.35138 10.25849 4.36306 -0.004954 -0.02357 -0.003507 +In 4.34165 4.34165 10.2691 0.016331 0.016331 -0.021691 +In 1.47383 1.47383 4.40194 -0.000951 -0.000951 0.007416 +In 1.46465 4.3931 1.46785 -0.005157 -0.002813 0.008747 +In 4.3931 1.46465 1.46785 -0.002813 -0.005157 0.008747 +In 4.38238 4.38238 4.40408 -0.002031 -0.002031 0.006044 +P 9.54679 9.54679 8.27349 0.030695 0.030695 0.010165 +P 8.017 8.017 8.27427 -0.01735 -0.01735 0.002614 +P 0.08255 0.08255 8.82931 -0.012215 -0.012215 -0.004559 +P 0.03355 8.76558 0.07153 -0.010549 -0.004388 -0.022171 +P 8.76558 0.03355 0.07153 -0.004388 -0.010549 -0.022171 +P 0.06371 8.78265 5.79372 0.001878 -0.004804 0.010913 +P 11.70373 5.85816 8.80329 -0.002374 0.002916 0.005019 +P 8.78265 0.06371 5.79372 -0.004804 0.001878 0.010913 +P 8.79728 5.82267 0.06945 0.014453 0.007088 -0.019556 +P 5.85816 11.70373 8.80329 0.002916 -0.002374 0.005019 +P 5.82267 8.79728 0.06945 0.007088 0.014453 -0.019556 +P 8.77773 5.79024 5.79546 0.017658 -0.001508 0.003438 +P 5.79024 8.77773 5.79546 -0.001508 0.017658 0.003438 +P 5.77787 5.77787 8.82324 -0.002623 -0.002623 0.017977 +P 2.92784 8.78253 8.77617 -0.00648 0.008008 0.020853 +P 8.78253 2.92784 8.77617 0.008008 -0.00648 0.020853 +P 8.78084 8.78084 2.94887 0.002982 0.002982 0.005984 +P 2.9395 0.00873 0.00294 -0.001857 -0.002931 -0.007267 +P 0.00873 2.9395 0.00294 -0.002931 -0.001857 -0.007267 +P 0.01112 0.01112 2.94023 -0.00124 -0.00124 0.005101 +P 2.9189 11.70586 5.86153 0.005879 -0.00747 -0.000226 +P 11.70586 2.9189 5.86153 -0.00747 0.005879 -0.000226 +P 2.91286 5.8547 0.00489 0.021442 -0.018109 -0.023571 +P 0.01614 5.84014 2.93744 -0.008927 0.001512 0.026653 +P 5.8547 2.91286 0.00489 -0.018109 0.021442 -0.023571 +P 5.84014 0.01614 2.93744 0.001512 -0.008927 0.026653 +P 2.93377 5.85904 5.85918 -0.008188 -0.000594 -0.004848 +P 5.85904 2.93377 5.85918 -0.000594 -0.008188 -0.004848 +P 5.84436 5.84436 2.94123 -0.00042 -0.00042 0.001766 +P 2.93726 2.93726 8.74916 -0.026082 -0.026082 0.00412 +P 2.93143 8.78238 2.90877 -0.009877 0.004194 -0.022183 +P 8.78238 2.93143 2.90877 0.004194 -0.009877 -0.022183 +P 2.92854 2.92854 2.92621 0.001318 0.001318 0.009034 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86798592 stress="-0.65991 2.8937 0.02853 2.8937 -0.65991 0.02853 0.02853 0.02853 1.3097" pbc="T T T" +In 10.38459 10.38459 10.43537 -0.008646 -0.008646 -0.054541 +In 10.34192 7.21948 7.17762 0.010653 -0.01102 0.005893 +In 7.21948 10.34192 7.17762 -0.01102 0.010653 0.005893 +In 7.1803 7.1803 10.43381 0.007486 0.007486 -0.048173 +In 1.44529 10.25913 7.34204 0.009492 -0.001192 0.002159 +In 1.46544 7.33888 10.24905 0.006367 -0.017865 -0.000259 +In 10.25913 1.44529 7.34204 -0.001192 0.009492 0.002159 +In 10.24985 7.31211 1.51039 0.005328 0.001413 0.013289 +In 7.33888 1.46544 10.24905 -0.017865 0.006367 -0.000259 +In 7.31211 10.24985 1.51039 0.001413 0.005328 0.013289 +In 10.25 10.25 4.39512 0.004267 0.004267 0.008118 +In 10.22767 4.3868 10.25272 0.014794 -0.000389 -0.008089 +In 4.3868 10.22767 10.25272 -0.000389 0.014794 -0.008089 +In 7.31265 7.31265 4.39574 -0.003292 -0.003292 0.014106 +In 7.30375 4.40446 7.34105 0.004026 0.003608 0.006855 +In 4.40446 7.30375 7.34105 0.003608 0.004026 0.006855 +In 1.52457 1.52457 10.2577 -0.009814 -0.009814 -0.016138 +In 1.48394 10.26751 1.48454 -0.002955 -0.015381 0.000319 +In 10.26751 1.48394 1.48454 -0.015381 -0.002955 0.000319 +In 1.50555 7.30891 4.35903 0.005825 0.017579 0.000988 +In 1.4555 4.4008 7.30993 0.014044 -0.014811 0.021239 +In 7.30891 1.50555 4.35903 0.017579 0.005825 0.000988 +In 4.4008 1.4555 7.30993 -0.014811 0.014044 0.021239 +In 7.29691 4.37507 1.48468 0.014284 -0.004424 -0.000645 +In 4.37507 7.29691 1.48468 -0.004424 0.014284 -0.000645 +In 10.2567 4.35127 4.36291 -0.008267 -0.009106 0.007971 +In 4.35127 10.2567 4.36291 -0.009106 -0.008267 0.007971 +In 4.34273 4.34273 10.26646 0.003877 0.003877 -0.008656 +In 1.4739 1.4739 4.40202 0.000664 0.000664 0.01274 +In 1.46441 4.39182 1.46827 -0.004336 0.011929 0.008372 +In 4.39182 1.46441 1.46827 0.011929 -0.004336 0.008372 +In 4.38188 4.38188 4.40435 0.000247 0.000247 0.008668 +P 9.54557 9.54557 8.27271 0.077707 0.077707 0.032348 +P 8.01884 8.01884 8.2734 -0.064604 -0.064604 0.022212 +P 0.08178 0.08178 8.82829 -0.015767 -0.015767 0.002939 +P 0.03225 8.76584 0.06921 -0.001112 -0.012937 -0.007728 +P 8.76584 0.03225 0.06921 -0.012937 -0.001112 -0.007728 +P 0.06326 8.78295 5.79565 0.004726 -0.009702 0.001212 +P 11.70331 5.85853 8.80315 0.00164 0.000278 0.006215 +P 8.78295 0.06326 5.79565 -0.009702 0.004726 0.001212 +P 8.79785 5.82397 0.06718 0.015376 -0.0016 -0.007103 +P 5.85853 11.70331 8.80315 0.000278 0.00164 0.006215 +P 5.82397 8.79785 0.06718 -0.0016 0.015376 -0.007103 +P 8.77813 5.79035 5.79727 0.014307 0.001279 -0.006331 +P 5.79035 8.77813 5.79727 0.001279 0.014307 -0.006331 +P 5.77821 5.77821 8.82284 0.007014 0.007014 0.01598 +P 2.92778 8.78291 8.77703 -0.005478 0.001709 0.016878 +P 8.78291 2.92778 8.77703 0.001709 -0.005478 0.016878 +P 8.78105 8.78105 2.94942 0.001016 0.001016 -0.001258 +P 2.93952 0.00911 0.00271 -0.004481 -0.008266 -0.011788 +P 0.00911 2.93952 0.00271 -0.008266 -0.004481 -0.011788 +P 0.01172 0.01172 2.94111 -0.007653 -0.007653 -0.007058 +P 2.91801 11.70652 5.86244 0.020973 -0.017175 -0.00934 +P 11.70652 2.91801 5.86244 -0.017175 0.020973 -0.00934 +P 2.91302 5.85395 0.00414 0.021874 -0.014536 -0.017069 +P 0.01576 5.84003 2.93838 -0.005094 0.005077 0.019907 +P 5.85395 2.91302 0.00414 -0.014536 0.021874 -0.017069 +P 5.84003 0.01576 2.93838 0.005077 -0.005094 0.019907 +P 2.93427 5.85873 5.85998 -0.012472 0.004573 -0.007514 +P 5.85873 2.93427 5.85998 0.004573 -0.012472 -0.007514 +P 5.84392 5.84392 2.94208 0.004456 0.004456 -0.00826 +P 2.93576 2.93576 8.75021 -0.01556 -0.01556 0.00334 +P 2.93108 8.78294 2.90777 -0.01307 0.002704 -0.029193 +P 8.78294 2.93108 2.90777 0.002704 -0.01307 -0.029193 +P 2.92844 2.92844 2.92649 0.000415 0.000415 0.011157 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86959294 stress="-0.78392 2.7886 0.00096 2.7886 -0.78392 0.00096 0.00096 0.00096 1.47848" pbc="T T T" +In 10.3836 10.3836 10.43186 -0.000373 -0.000373 0.012968 +In 10.34106 7.22 7.18075 0.009746 -0.002487 -0.000151 +In 7.22 10.34106 7.18075 -0.002487 0.009746 -0.000151 +In 7.18164 7.18164 10.43015 -0.000341 -0.000341 0.018776 +In 1.44697 10.25871 7.34304 0.002329 0.000834 -0.007237 +In 1.46585 7.33735 10.24852 0.006947 -0.017301 0.011911 +In 10.25871 1.44697 7.34304 0.000834 0.002329 -0.007237 +In 10.25013 7.31246 1.51054 0.006722 -0.002179 0.012966 +In 7.33735 1.46585 10.24852 -0.017301 0.006947 0.011911 +In 7.31246 10.25013 1.51054 -0.002179 0.006722 0.012966 +In 10.25041 10.25041 4.3956 0.003083 0.003083 0.014904 +In 10.2289 4.38662 10.25121 0.013606 0.001232 0.005515 +In 4.38662 10.2289 10.25121 0.001232 0.013606 0.005515 +In 7.31248 7.31248 4.39704 -0.002707 -0.002707 0.011137 +In 7.3046 4.40464 7.34217 0.002113 -0.003004 -0.000811 +In 4.40464 7.3046 7.34217 -0.003004 0.002113 -0.000811 +In 1.52218 1.52218 10.25574 -0.012042 -0.012042 0.008437 +In 1.48222 10.2668 1.48248 -0.00912 -0.00562 -0.00561 +In 10.2668 1.48222 1.48248 -0.00562 -0.00912 -0.00561 +In 1.50676 7.31133 4.35948 -0.003858 0.00504 0.001342 +In 1.45707 4.39954 7.31247 -0.002189 -0.003801 0.001469 +In 7.31133 1.50676 4.35948 0.00504 -0.003858 0.001342 +In 4.39954 1.45707 7.31247 -0.003801 -0.002189 0.001469 +In 7.29896 4.3757 1.48371 -0.000622 0.002808 -0.012862 +In 4.3757 7.29896 1.48371 0.002808 -0.000622 -0.012862 +In 10.25431 4.35054 4.36331 0.003201 -0.01096 0.002721 +In 4.35054 10.25431 4.36331 -0.01096 0.003201 0.002721 +In 4.3441 4.3441 10.26318 -0.015326 -0.015326 -0.000524 +In 1.47402 1.47402 4.40298 -0.002263 -0.002263 0.013535 +In 1.46388 4.39135 1.46927 -0.003359 0.02049 0.001505 +In 4.39135 1.46388 1.46927 0.02049 -0.003359 0.001505 +In 4.3814 4.3814 4.40523 0.006034 0.006034 0.006698 +P 9.54974 9.54974 8.27417 -0.016971 -0.016971 -0.029965 +P 8.01622 8.01622 8.27406 0.024887 0.024887 -0.030855 +P 0.0799 0.0799 8.82745 -0.004921 -0.004921 -0.007536 +P 0.03086 8.76521 0.06631 0.003704 -0.010942 0.001946 +P 8.76521 0.03086 0.06631 -0.010942 0.003704 0.001946 +P 0.06314 8.78258 5.79769 0.003749 -0.004642 -0.002143 +P 11.703 5.85893 8.80344 0.01285 -0.008691 0.000622 +P 8.78258 0.06314 5.79769 -0.004642 0.003749 -0.002143 +P 8.7995 5.82518 0.06438 0.004707 -0.003198 0.002737 +P 5.85893 11.703 8.80344 -0.008691 0.01285 0.000622 +P 5.82518 8.7995 0.06438 -0.003198 0.004707 0.002737 +P 8.77952 5.79056 5.79866 -6.6e-5 0.00282 -0.006537 +P 5.79056 8.77952 5.79866 0.00282 -6.6e-5 -0.006537 +P 5.77904 5.77904 8.82354 0.007911 0.007911 -0.007032 +P 2.92734 8.78342 8.77907 0.000233 -0.007384 0.004838 +P 8.78342 2.92734 8.77907 -0.007384 0.000233 0.004838 +P 8.78132 8.78132 2.9499 -0.002049 -0.002049 0.000721 +P 2.93922 0.00892 0.00165 -0.007038 -0.004225 -0.005509 +P 0.00892 2.93922 0.00165 -0.004225 -0.007038 -0.005509 +P 0.01181 0.01181 2.94151 -0.007137 -0.007137 -0.014592 +P 2.91858 11.70601 5.86273 0.022401 -0.012904 -0.005529 +P 11.70601 2.91858 5.86273 -0.012904 0.022401 -0.005529 +P 2.91471 5.85217 0.00219 0.011103 -0.004437 0.003334 +P 0.01503 5.84027 2.94071 0.001744 0.006297 0.009723 +P 5.85217 2.91471 0.00219 -0.004437 0.011103 0.003334 +P 5.84027 0.01503 2.94071 0.006297 0.001744 0.009723 +P 2.93392 5.85872 5.86027 -0.00828 0.008427 0.001232 +P 5.85872 2.93392 5.86027 0.008427 -0.00828 0.001232 +P 5.84378 5.84378 2.94237 0.00655 0.00655 -0.013446 +P 2.93315 2.93315 8.75151 0.005735 0.005735 0.007383 +P 2.92983 8.7837 2.90473 -0.006187 0.000752 -0.014394 +P 8.7837 2.92983 2.90473 0.000752 -0.006187 -0.014394 +P 2.92837 2.92837 2.92754 -0.001431 -0.001431 0.007236 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86959337 stress="-0.78258 2.78994 0.00135 2.78994 -0.78258 0.00135 0.00135 0.00135 1.47574" pbc="T T T" +In 10.38362 10.38362 10.43191 -0.000466 -0.000466 0.012064 +In 10.34108 7.21999 7.1807 0.009795 -0.002631 -0.000156 +In 7.21999 10.34108 7.1807 -0.002631 0.009795 -0.000156 +In 7.18162 7.18162 10.43021 -0.000265 -0.000265 0.017884 +In 1.44694 10.25871 7.34302 0.002368 0.000821 -0.007134 +In 1.46584 7.33737 10.24853 0.006927 -0.017249 0.01175 +In 10.25871 1.44694 7.34302 0.000821 0.002368 -0.007134 +In 10.25013 7.31245 1.51053 0.006686 -0.002142 0.012972 +In 7.33737 1.46584 10.24853 -0.017249 0.006927 0.01175 +In 7.31245 10.25013 1.51053 -0.002142 0.006686 0.012972 +In 10.2504 10.2504 4.39559 0.003086 0.003086 0.014795 +In 10.22888 4.38662 10.25123 0.013577 0.001215 0.005372 +In 4.38662 10.22888 10.25123 0.001215 0.013577 0.005372 +In 7.31248 7.31248 4.39702 -0.002703 -0.002703 0.011141 +In 7.30458 4.40463 7.34215 0.002117 -0.002915 -0.000725 +In 4.40463 7.30458 7.34215 -0.002915 0.002117 -0.000725 +In 1.52221 1.52221 10.25577 -0.011938 -0.011938 0.008132 +In 1.48224 10.26681 1.48251 -0.008977 -0.00574 -0.005458 +In 10.26681 1.48224 1.48251 -0.00574 -0.008977 -0.005458 +In 1.50674 7.31129 4.35947 -0.003756 0.00514 0.001326 +In 1.45705 4.39956 7.31243 -0.001994 -0.003922 0.001692 +In 7.31129 1.50674 4.35947 0.00514 -0.003756 0.001326 +In 4.39956 1.45705 7.31243 -0.003922 -0.001994 0.001692 +In 7.29893 4.37569 1.48373 -0.000471 0.002684 -0.012652 +In 4.37569 7.29893 1.48373 0.002684 -0.000471 -0.012652 +In 10.25434 4.35055 4.3633 0.003116 -0.010905 0.002789 +In 4.35055 10.25434 4.3633 -0.010905 0.003116 0.002789 +In 4.34408 4.34408 10.26323 -0.015083 -0.015083 -0.000556 +In 1.47402 1.47402 4.40297 -0.002222 -0.002222 0.013482 +In 1.46388 4.39136 1.46926 -0.003348 0.020379 0.001571 +In 4.39136 1.46388 1.46926 0.020379 -0.003348 0.001571 +In 4.38141 4.38141 4.40522 0.005966 0.005966 0.006683 +P 9.54968 9.54968 8.27415 -0.015594 -0.015594 -0.029042 +P 8.01626 8.01626 8.27405 0.023592 0.023592 -0.030074 +P 0.07993 0.07993 8.82746 -0.005086 -0.005086 -0.007394 +P 0.03088 8.76522 0.06635 0.003632 -0.010973 0.001793 +P 8.76522 0.03088 0.06635 -0.010973 0.003632 0.001793 +P 0.06314 8.78259 5.79766 0.00376 -0.004718 -0.002088 +P 11.703 5.85892 8.80343 0.012687 -0.008556 0.000695 +P 8.78259 0.06314 5.79766 -0.004718 0.00376 -0.002088 +P 8.79948 5.82516 0.06443 0.004867 -0.003171 0.002586 +P 5.85892 11.703 8.80343 -0.008556 0.012687 0.000695 +P 5.82516 8.79948 0.06443 -0.003171 0.004867 0.002586 +P 8.7795 5.79055 5.79864 0.00015 0.002803 -0.006532 +P 5.79055 8.7795 5.79864 0.002803 0.00015 -0.006532 +P 5.77903 5.77903 8.82353 0.007898 0.007898 -0.006698 +P 2.92735 8.78341 8.77904 0.000147 -0.007253 0.005022 +P 8.78341 2.92735 8.77904 -0.007253 0.000147 0.005022 +P 8.78132 8.78132 2.94989 -0.002003 -0.002003 0.000696 +P 2.93923 0.00893 0.00167 -0.006996 -0.004281 -0.005602 +P 0.00893 2.93923 0.00167 -0.004281 -0.006996 -0.005602 +P 0.01181 0.01181 2.9415 -0.007139 -0.007139 -0.014479 +P 2.91857 11.70601 5.86272 0.02239 -0.012964 -0.005584 +P 11.70601 2.91857 5.86272 -0.012964 0.02239 -0.005584 +P 2.91468 5.8522 0.00222 0.011261 -0.00459 0.003044 +P 0.01504 5.84026 2.94068 0.001643 0.006285 0.00988 +P 5.8522 2.91468 0.00222 -0.00459 0.011261 0.003044 +P 5.84026 0.01504 2.94068 0.006285 0.001643 0.00988 +P 2.93392 5.85872 5.86026 -0.008344 0.008374 0.001107 +P 5.85872 2.93392 5.86026 0.008374 -0.008344 0.001107 +P 5.84378 5.84378 2.94237 0.006517 0.006517 -0.013369 +P 2.93319 2.93319 8.75149 0.005421 0.005421 0.007344 +P 2.92985 8.78369 2.90477 -0.006291 0.000787 -0.01462 +P 8.78369 2.92985 2.90477 0.000787 -0.006291 -0.01462 +P 2.92837 2.92837 2.92753 -0.001403 -0.001403 0.007293 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3206748 stress="2.42788 9.32538 6.34074 9.32538 2.42788 6.34074 6.34074 6.34074 -0.92353" pbc="T T T" +In 10.68607 10.68607 10.41109 0.060963 0.060963 0.023631 +In 10.25997 7.24377 7.24913 -0.048125 -0.0131 -0.059869 +In 7.24377 10.25997 7.24913 -0.0131 -0.048125 -0.059869 +In 6.99695 6.99695 10.26474 0.02122 0.02122 -0.01388 +In 1.52728 10.24352 7.28389 -0.042456 0.011094 -0.018159 +In 1.4832 7.36998 10.25658 -0.028352 -0.02386 0.017126 +In 10.24352 1.52728 7.28389 0.011094 -0.042456 -0.018159 +In 10.20407 7.40606 1.32586 0.040542 -0.043815 0.003229 +In 7.36998 1.4832 10.25658 -0.02386 -0.028352 0.017126 +In 7.40606 10.20407 1.32586 -0.043815 0.040542 0.003229 +In 10.24724 10.24724 4.38382 0.038286 0.038286 -0.066531 +In 10.22346 4.38057 10.23579 0.200825 0.182542 0.205101 +In 4.38057 10.22346 10.23579 0.182542 0.200825 0.205101 +In 7.30833 7.30833 4.37061 0.086052 0.086052 -0.072819 +In 7.30113 4.34521 7.28124 0.150777 0.293385 0.158142 +In 4.34521 7.30113 7.28124 0.293385 0.150777 0.158142 +In 1.57639 1.57639 10.26639 -0.108183 -0.108183 -0.007385 +In 1.59885 10.29609 1.5808 -0.041163 -0.003565 -0.070283 +In 10.29609 1.59885 1.5808 -0.003565 -0.041163 -0.070283 +In 1.45969 7.32576 4.38983 -0.206308 -0.155173 -0.146227 +In 1.45597 4.41706 7.33274 -0.081018 0.094211 -0.112265 +In 7.32576 1.45969 4.38983 -0.155173 -0.206308 -0.146227 +In 4.41706 1.45597 7.33274 0.094211 -0.081018 -0.112265 +In 7.30921 4.34518 1.48178 -0.009415 0.261794 -0.029427 +In 4.34518 7.30921 1.48178 0.261794 -0.009415 -0.029427 +In 10.24127 4.36666 4.35401 0.517779 0.79058 0.189411 +In 4.36666 10.24127 4.35401 0.79058 0.517779 0.189411 +In 4.26265 4.26265 10.25884 0.906501 0.906501 0.94381 +In 1.47208 1.47208 4.37096 0.225664 0.225664 0.287802 +In 1.45341 4.41662 1.45601 0.216804 0.21623 0.262488 +In 4.41662 1.45341 1.45601 0.21623 0.216804 0.262488 +In 4.3846 4.3846 4.36579 0.138927 0.138927 0.293095 +P 8.98976 8.98976 10.37553 -0.101828 -0.101828 -0.043994 +P 8.31796 8.31796 8.47758 0.044953 0.044953 0.068931 +P 0.19155 0.19155 8.66359 -0.033859 -0.033859 0.036223 +P 0.17269 8.88628 0.09245 -0.01928 0.016076 -0.01179 +P 8.88628 0.17269 0.09245 0.016076 -0.01928 -0.01179 +P 0.00037 8.79643 5.86617 0.00949 -0.005394 0.004642 +P 11.70565 5.88286 8.81448 0.037458 -0.008097 0.011727 +P 8.79643 0.00037 5.86617 -0.005394 0.00949 0.004642 +P 8.72946 5.80278 11.69461 0.018464 0.031875 0.017201 +P 5.88286 11.70565 8.81448 -0.008097 0.037458 0.011727 +P 5.80278 8.72946 11.69461 0.031875 0.018464 0.017201 +P 8.76218 5.80216 5.804 0.038866 0.075458 0.064084 +P 5.80216 8.76218 5.804 0.075458 0.038866 0.064084 +P 5.642 5.642 8.69033 0.126974 0.126974 0.006079 +P 2.95902 8.79501 8.77425 -0.213967 -0.125753 -0.165764 +P 8.79501 2.95902 8.77425 -0.125753 -0.213967 -0.165764 +P 8.79189 8.79189 2.89655 -0.061434 -0.061434 0.116927 +P 2.97097 0.03602 0.01209 -0.150147 -0.181866 -0.201417 +P 0.03602 2.97097 0.01209 -0.181866 -0.150147 -0.201417 +P 0.04 0.04 2.96007 -0.260773 -0.260773 -0.132023 +P 2.95885 0.01557 5.81843 0.016745 0.112454 0.151131 +P 0.01557 2.95885 5.81843 0.112454 0.016745 0.151131 +P 2.93207 5.86995 11.70194 -0.143272 -0.189086 -0.068377 +P 11.66565 5.91029 2.8478 0.004053 -0.017593 0.282029 +P 5.86995 2.93207 11.70194 -0.189086 -0.143272 -0.068377 +P 5.91029 11.66565 2.8478 -0.017593 0.004053 0.282029 +P 2.92276 5.86302 5.85296 -0.261153 -0.264703 -0.313658 +P 5.86302 2.92276 5.85296 -0.264703 -0.261153 -0.313658 +P 5.84671 5.84671 2.9163 -0.016743 -0.016743 -0.054921 +P 2.99037 2.99037 8.75324 -1.005922 -1.005922 -0.780164 +P 3.00329 8.77606 2.99676 -0.64077 -0.331854 -0.286075 +P 8.77606 3.00329 2.99676 -0.331854 -0.64077 -0.286075 +P 2.94382 2.94382 2.93528 -0.149015 -0.149015 -0.37078 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65481696 stress="1.7214 6.80183 2.35648 6.80183 1.7214 2.35648 2.35648 2.35648 -1.785" pbc="T T T" +In 10.67841 10.67841 10.41985 0.007798 0.007798 0.004868 +In 10.25949 7.25592 7.24985 0.013856 0.000721 -0.00438 +In 7.25592 10.25949 7.24985 0.000721 0.013856 -0.00438 +In 7.02064 7.02064 10.27151 -0.00591 -0.00591 0.017076 +In 1.51849 10.24115 7.27225 0.016889 0.000656 -0.011848 +In 1.47523 7.36689 10.25425 0.018625 -0.007967 0.001773 +In 10.24115 1.51849 7.27225 0.000656 0.016889 -0.011848 +In 10.20728 7.40814 1.33352 -0.004449 0.000115 -0.014712 +In 7.36689 1.47523 10.25425 -0.007967 0.018625 0.001773 +In 7.40814 10.20728 1.33352 0.000115 -0.004449 -0.014712 +In 10.24845 10.24845 4.37647 0.01844 0.01844 -0.016723 +In 10.24093 4.39513 10.24689 0.002781 -0.001369 0.000177 +In 4.39513 10.24093 10.24689 -0.001369 0.002781 0.000177 +In 7.31835 7.31835 4.3541 -0.004568 -0.004568 -0.010163 +In 7.31208 4.35863 7.2755 -0.000676 0.010221 0.003364 +In 4.35863 7.31208 7.2755 0.010221 -0.000676 0.003364 +In 1.53568 1.53568 10.27554 -0.025747 -0.025747 0.003055 +In 1.58202 10.29461 1.5674 -0.004092 0.008764 0.014143 +In 10.29461 1.58202 1.5674 0.008764 -0.004092 0.014143 +In 1.4225 7.31669 4.37527 -0.001428 0.002725 -0.006241 +In 1.45098 4.42471 7.32765 -0.001665 -0.009701 0.003073 +In 7.31669 1.4225 4.37527 0.002725 -0.001428 -0.006241 +In 4.42471 1.45098 7.32765 -0.009701 -0.001665 0.003073 +In 7.31918 4.35995 1.48556 -0.002761 -0.007956 0.000918 +In 4.35995 7.31918 1.48556 -0.007956 -0.002761 0.000918 +In 10.2658 4.43645 4.35779 0.000165 0.008248 0.003934 +In 4.43645 10.2658 4.35779 0.008248 0.000165 0.003934 +In 4.31051 4.31051 10.28406 0.002745 0.002745 -0.025657 +In 1.49342 1.49342 4.40549 -0.001436 -0.001436 0.029386 +In 1.46144 4.43077 1.48368 0.018318 -0.000437 -0.012088 +In 4.43077 1.46144 1.48368 -0.000437 0.018318 -0.012088 +In 4.38611 4.38611 4.38658 0.010378 0.010378 0.011733 +P 8.98154 8.98154 10.38283 -0.021378 -0.021378 -0.010653 +P 8.3304 8.3304 8.47568 0.002184 0.002184 0.024919 +P 0.16418 0.16418 8.6577 -0.013611 -0.013611 -0.015226 +P 0.16073 8.87925 0.08661 0.018398 -0.002781 0.003394 +P 8.87925 0.16073 0.08661 -0.002781 0.018398 0.003394 +P -0.00702 8.79485 5.86042 0.00256 0.00815 -0.007664 +P -0.0023 5.88944 8.80857 0.007773 -0.007521 0.000752 +P 8.79485 -0.00702 5.86042 0.00815 0.00256 -0.007664 +P 8.73965 5.81297 11.69982 -0.0075 -0.026797 0.012282 +P 5.88944 -0.0023 8.80857 -0.007521 0.007773 0.000752 +P 5.81297 8.73965 11.69982 -0.026797 -0.0075 0.012282 +P 8.76346 5.82955 5.80845 -0.007759 0.004731 0.009704 +P 5.82955 8.76346 5.80845 0.004731 -0.007759 0.009704 +P 5.67196 5.67196 8.68933 0.001332 0.001332 -0.012918 +P 2.94344 8.79101 8.76433 0.006997 -0.010231 -0.007296 +P 8.79101 2.94344 8.76433 -0.010231 0.006997 -0.007296 +P 8.78985 8.78985 2.90315 0.001307 0.001307 0.00686 +P 2.96476 0.02466 0.00964 -0.016732 -0.016808 -0.005494 +P 0.02466 2.96476 0.00964 -0.016808 -0.016732 -0.005494 +P 0.02937 0.02937 2.96168 0.00905 0.00905 0.001238 +P 2.97564 0.01123 5.82937 0.010072 0.006435 0.003135 +P 0.01123 2.97564 5.82937 0.006435 0.010072 0.003135 +P 2.91442 5.86407 11.70683 0.01866 0.007538 -0.002032 +P 11.66149 5.91932 2.85783 -0.000217 -0.006278 0.007657 +P 5.86407 2.91442 11.70683 0.007538 0.01866 -0.002032 +P 5.91932 11.66149 2.85783 -0.006278 -0.000217 0.007657 +P 2.89486 5.85256 5.82193 -0.00508 -0.007127 0.000864 +P 5.85256 2.89486 5.82193 -0.007127 -0.00508 0.000864 +P 5.84508 5.84508 2.92046 -0.003709 -0.003709 -0.025527 +P 2.92359 2.92359 8.73824 -0.001594 -0.001594 0.035374 +P 2.95737 8.77016 2.99466 -0.002902 -0.001164 -0.004851 +P 8.77016 2.95737 2.99466 -0.001164 -0.002902 -0.004851 +P 2.93667 2.93667 2.90913 -0.007282 -0.007282 0.005234 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65577665 stress="1.68571 6.68906 2.13458 6.68906 1.68571 2.13458 2.13458 2.13458 -1.75905" pbc="T T T" +In 10.67868 10.67868 10.42072 -0.024486 -0.024486 0.02174 +In 10.25997 7.25725 7.2495 0.021133 -0.00239 0.003548 +In 7.25725 10.25997 7.2495 -0.00239 0.021133 0.003548 +In 7.02216 7.02216 10.27413 -0.017002 -0.017002 0.004152 +In 1.51997 10.24003 7.27031 0.009348 0.008208 -0.006805 +In 1.47682 7.36605 10.25405 0.009463 -0.005644 0.002259 +In 10.24003 1.51997 7.27031 0.008208 0.009348 -0.006805 +In 10.20657 7.40901 1.33289 -0.001312 -0.006108 -0.011674 +In 7.36605 1.47682 10.25405 -0.005644 0.009463 0.002259 +In 7.40901 10.20657 1.33289 -0.006108 -0.001312 -0.011674 +In 10.25011 10.25011 4.37445 0.009623 0.009623 -0.008088 +In 10.24175 4.3953 10.247 -0.006629 -0.004872 -0.007311 +In 4.3953 10.24175 10.247 -0.004872 -0.006629 -0.007311 +In 7.31833 7.31833 4.35263 -0.008199 -0.008199 -0.011432 +In 7.31325 4.35899 7.2744 -0.018638 0.003959 0.000848 +In 4.35899 7.31325 7.2744 0.003959 -0.018638 0.000848 +In 1.53149 1.53149 10.27675 -0.023877 -0.023877 -0.005914 +In 1.58064 10.29394 1.56878 -0.001625 0.0209 0.002687 +In 10.29394 1.58064 1.56878 0.0209 -0.001625 0.002687 +In 1.42213 7.31904 4.37357 -0.014356 -0.020335 0.008747 +In 1.45196 4.42364 7.32873 -0.004225 -0.008673 0.004154 +In 7.31904 1.42213 4.37357 -0.020335 -0.014356 0.008747 +In 4.42364 1.45196 7.32873 -0.008673 -0.004225 0.004154 +In 7.32086 4.35845 1.48691 -0.013704 -0.004867 -0.00489 +In 4.35845 7.32086 1.48691 -0.004867 -0.013704 -0.00489 +In 10.26493 4.43935 4.35859 -0.009036 -0.010972 -0.006047 +In 4.43935 10.26493 4.35859 -0.010972 -0.009036 -0.006047 +In 4.31223 4.31223 10.28241 -0.01262 -0.01262 -0.030934 +In 1.49421 1.49421 4.40966 -0.006888 -0.006888 0.011927 +In 1.46364 4.43135 1.48307 -0.006021 -0.010179 -0.010235 +In 4.43135 1.46364 1.48307 -0.010179 -0.006021 -0.010235 +In 4.38683 4.38683 4.38805 0.000865 0.000865 -0.003851 +P 8.97942 8.97942 10.38399 0.010715 0.010715 -0.0048 +P 8.33203 8.33203 8.47491 -0.012891 -0.012891 0.027684 +P 0.16057 0.16057 8.65616 0.003232 0.003232 -0.029992 +P 0.16108 8.87891 0.08705 0.018364 -0.005161 -0.007422 +P 8.87891 0.16108 0.08705 -0.005161 0.018364 -0.007422 +P -0.00842 8.7958 5.8599 0.016159 0.005345 -0.014472 +P -0.00223 5.889 8.8081 0.009804 0.000263 0.001869 +P 8.7958 -0.00842 5.8599 0.005345 0.016159 -0.014472 +P 8.74022 5.81111 11.70161 -0.00843 -0.020053 0.004068 +P 5.889 -0.00223 8.8081 0.000263 0.009804 0.001869 +P 5.81111 8.74022 11.70161 -0.020053 -0.00843 0.004068 +P 8.76351 5.83153 5.80955 -0.013003 0.00202 -8.1e-5 +P 5.83153 8.76351 5.80955 0.00202 -0.013003 -8.1e-5 +P 5.67287 5.67287 8.68854 0.015281 0.015281 -0.009733 +P 2.9437 8.7905 8.76326 0.010992 -0.004223 0.001981 +P 8.7905 2.9437 8.76326 -0.004223 0.010992 0.001981 +P 8.79058 8.79058 2.90331 -0.000834 -0.000834 0.004975 +P 2.96371 0.02263 0.00907 -0.010764 -0.001962 0.01396 +P 0.02263 2.96371 0.00907 -0.001962 -0.010764 0.01396 +P 0.03031 0.03031 2.96286 0.017901 0.017901 0.000636 +P 2.9777 0.01101 5.82878 0.005748 0.001255 0.010915 +P 0.01101 2.9777 5.82878 0.001255 0.005748 0.010915 +P 2.91618 5.8641 11.70672 0.015999 0.010314 -0.003413 +P 11.65962 5.91927 2.85776 0.01984 -0.002272 -0.004374 +P 5.8641 2.91618 11.70672 0.010314 0.015999 -0.003413 +P 5.91927 11.65962 2.85776 -0.002272 0.01984 -0.004374 +P 2.89338 5.85145 5.82127 0.000909 0.014206 0.005071 +P 5.85145 2.89338 5.82127 0.014206 0.000909 0.005071 +P 5.84429 5.84429 2.91851 0.002783 0.002783 -0.011867 +P 2.92074 2.92074 8.74081 0.010852 0.010852 0.041222 +P 2.95525 8.77014 2.99405 0.024762 0.015427 0.015211 +P 8.77014 2.95525 2.99405 0.015427 0.024762 0.015211 +P 2.93536 2.93536 2.91018 0.006582 0.006582 0.007088 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65711035 stress="1.69508 6.75003 2.21179 6.75003 1.69508 2.2118 2.21179 2.2118 -1.75225" pbc="T T T" +In 10.67721 10.67721 10.42261 -0.000238 -0.000238 -0.000442 +In 10.26162 7.25778 7.24955 0.008615 0.001088 0.003003 +In 7.25778 10.26162 7.24955 0.001088 0.008615 0.003003 +In 7.02181 7.02181 10.27576 -0.013265 -0.013265 0.010231 +In 1.52136 10.24 7.26886 0.007136 0.001528 0.000244 +In 1.47826 7.36526 10.25409 0.007567 -0.002366 -0.001068 +In 10.24 1.52136 7.26886 0.001528 0.007136 0.000244 +In 10.20612 7.40905 1.33179 0.000115 -0.006257 -0.00749 +In 7.36526 1.47826 10.25409 -0.002366 0.007567 -0.001068 +In 7.40905 10.20612 1.33179 -0.006257 0.000115 -0.00749 +In 10.25159 10.25159 4.37288 0.002539 0.002539 -0.00444 +In 10.24173 4.39507 10.24657 -0.00516 -0.005748 -0.004956 +In 4.39507 10.24173 10.24657 -0.005748 -0.00516 -0.004956 +In 7.31778 7.31778 4.35111 -0.005811 -0.005811 -0.008176 +In 7.31262 4.35944 7.2739 -0.013842 0.000862 -0.001282 +In 4.35944 7.31262 7.2739 0.000862 -0.013842 -0.001282 +In 1.52776 1.52776 10.27698 -0.017668 -0.017668 -0.006255 +In 1.57982 10.29498 1.56967 0.004503 0.00778 0.003324 +In 10.29498 1.57982 1.56967 0.00778 0.004503 0.003324 +In 1.421 7.3189 4.37327 -0.005021 -0.017248 0.00502 +In 1.45219 4.42253 7.32956 0.006001 -0.005115 0.006936 +In 7.3189 1.421 4.37327 -0.017248 -0.005021 0.00502 +In 4.42253 1.45219 7.32956 -0.005115 0.006001 0.006936 +In 7.32081 4.35736 1.48729 -0.009341 -0.004586 0.001772 +In 4.35736 7.32081 1.48729 -0.004586 -0.009341 0.001772 +In 10.26389 4.44012 4.35861 -0.002448 -0.00229 -0.001457 +In 4.44012 10.26389 4.35861 -0.00229 -0.002448 -0.001457 +In 4.31229 4.31229 10.27952 0.00117 0.00117 -0.012651 +In 1.49415 1.49415 4.41259 0.001322 0.001322 0.004194 +In 1.46437 4.43097 1.48209 -0.005952 -0.010261 -0.008445 +In 4.43097 1.46437 1.48209 -0.010261 -0.005952 -0.008445 +In 4.38726 4.38726 4.38856 -0.000635 -0.000635 -0.006421 +P 8.97903 8.97903 10.38427 0.002092 0.002092 0.009986 +P 8.33203 8.33203 8.47634 -0.013469 -0.013469 0.006758 +P 0.15893 0.15893 8.65339 -0.006415 -0.006415 -0.007363 +P 0.16247 8.8784 0.08679 0.015505 -0.004726 -0.00123 +P 8.8784 0.16247 0.08679 -0.004726 0.015505 -0.00123 +P -0.00807 8.79664 5.85868 0.014726 0.004951 -0.00979 +P -0.00155 5.8888 8.80798 0.008933 0.000889 0.006869 +P 8.79664 -0.00807 5.85868 0.004951 0.014726 -0.00979 +P 8.73995 5.80883 11.70279 -0.006475 -0.007169 -0.00456 +P 5.8888 -0.00155 8.80798 0.000889 0.008933 0.006869 +P 5.80883 8.73995 11.70279 -0.007169 -0.006475 -0.00456 +P 8.76268 5.83268 5.81011 -0.004692 0.001507 -0.002715 +P 5.83268 8.76268 5.81011 0.001507 -0.004692 -0.002715 +P 5.67434 5.67434 8.68749 0.00653 0.00653 -0.001945 +P 2.94456 8.78996 8.76285 0.005922 -0.001521 -0.001048 +P 8.78996 2.94456 8.76285 -0.001521 0.005922 -0.001048 +P 8.79089 8.79089 2.90373 0.000486 0.000486 -0.003875 +P 2.96246 0.02146 0.00969 -0.002013 0.005726 0.006818 +P 0.02146 2.96246 0.00969 0.005726 -0.002013 0.006818 +P 0.03197 0.03197 2.9635 0.013261 0.013261 0.00242 +P 2.97914 0.01098 5.8292 0.004081 -0.000544 0.006019 +P 0.01098 2.97914 5.8292 -0.000544 0.004081 0.006019 +P 2.91813 5.8648 11.70645 0.006251 -0.004721 -0.006127 +P 11.65997 5.91909 2.85744 0.015523 -0.004048 -0.010738 +P 5.8648 2.91813 11.70645 -0.004721 0.006251 -0.006127 +P 5.91909 11.65997 2.85744 -0.004048 0.015523 -0.010738 +P 2.89268 5.85182 5.82126 0.002613 0.00825 0.007443 +P 5.85182 2.89268 5.82126 0.00825 0.002613 0.007443 +P 5.84407 5.84407 2.91672 0.001385 0.001385 -0.000998 +P 2.91999 2.91999 8.74485 -0.00294 -0.00294 0.015488 +P 2.9558 8.77115 2.99474 0.010515 0.005957 0.012449 +P 8.77115 2.9558 2.99474 0.005957 0.010515 0.012449 +P 2.93511 2.93511 2.91119 0.006656 0.006656 0.005508 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65753153 stress="1.70462 6.80828 2.28494 6.80828 1.70462 2.28494 2.28494 2.28494 -1.74529" pbc="T T T" +In 10.6758 10.6758 10.42441 0.022819 0.022819 -0.021417 +In 10.26319 7.25829 7.2496 -0.003275 0.004364 0.002471 +In 7.25829 10.26319 7.2496 0.004364 -0.003275 0.002471 +In 7.02149 7.02149 10.27731 -0.009754 -0.009754 0.016046 +In 1.52268 10.23997 7.26748 0.004972 -0.004844 0.007005 +In 1.47964 7.36449 10.25413 0.005766 0.000772 -0.004249 +In 10.23997 1.52268 7.26748 -0.004844 0.004972 0.007005 +In 10.20569 7.40909 1.33074 0.001477 -0.006417 -0.003513 +In 7.36449 1.47964 10.25413 0.000772 0.005766 -0.004249 +In 7.40909 10.20569 1.33074 -0.006417 0.001477 -0.003513 +In 10.25301 10.25301 4.37138 -0.004235 -0.004235 -0.000961 +In 10.24171 4.39484 10.24616 -0.003778 -0.006585 -0.002711 +In 4.39484 10.24171 10.24616 -0.006585 -0.003778 -0.002711 +In 7.31725 7.31725 4.34967 -0.00352 -0.00352 -0.005041 +In 7.31201 4.35987 7.27341 -0.009259 -0.002127 -0.003333 +In 4.35987 7.31201 7.27341 -0.002127 -0.009259 -0.003333 +In 1.52419 1.52419 10.2772 -0.011692 -0.011692 -0.006534 +In 1.57904 10.29597 1.57052 0.010363 -0.004792 0.003925 +In 10.29597 1.57904 1.57052 -0.004792 0.010363 0.003925 +In 1.41991 7.31878 4.37299 0.003896 -0.014329 0.001486 +In 1.4524 4.42145 7.33036 0.015762 -0.001707 0.009632 +In 7.31878 1.41991 4.37299 -0.014329 0.003896 0.001486 +In 4.42145 1.4524 7.33036 -0.001707 0.015762 0.009632 +In 7.32077 4.35631 1.48765 -0.005176 -0.004339 0.008219 +In 4.35631 7.32077 1.48765 -0.004339 -0.005176 0.008219 +In 10.2629 4.44085 4.35862 0.003876 0.006022 0.002943 +In 4.44085 10.2629 4.35862 0.006022 0.003876 0.002943 +In 4.31234 4.31234 10.27676 0.014533 0.014533 0.004953 +In 1.4941 1.4941 4.4154 0.009135 0.009135 -0.003167 +In 1.46507 4.43061 1.48114 -0.005916 -0.010367 -0.006714 +In 4.43061 1.46507 1.48114 -0.010367 -0.005916 -0.006714 +In 4.38767 4.38767 4.38904 -0.002075 -0.002075 -0.008908 +P 8.97866 8.97866 10.38454 -0.00617 -0.00617 0.024189 +P 8.33202 8.33202 8.47771 -0.014056 -0.014056 -0.013275 +P 0.15735 0.15735 8.65074 -0.015453 -0.015453 0.014068 +P 0.1638 8.8779 0.08654 0.012763 -0.004283 0.004684 +P 8.8779 0.1638 0.08654 -0.004283 0.012763 0.004684 +P -0.00774 8.79745 5.85751 0.013355 0.004579 -0.005307 +P -0.0009 5.8886 8.80787 0.008101 0.001498 0.011646 +P 8.79745 -0.00774 5.85751 0.004579 0.013355 -0.005307 +P 8.73969 5.80665 11.70393 -0.004542 0.005196 -0.012845 +P 5.8886 -0.0009 8.80787 0.001498 0.008101 0.011646 +P 5.80665 8.73969 11.70393 0.005196 -0.004542 -0.012845 +P 8.76188 5.83379 5.81064 0.003248 0.001026 -0.00525 +P 5.83379 8.76188 5.81064 0.001026 0.003248 -0.00525 +P 5.67575 5.67575 8.68648 -0.001816 -0.001816 0.005549 +P 2.94538 8.78944 8.76245 0.001084 0.00106 -0.003938 +P 8.78944 2.94538 8.76245 0.00106 0.001084 -0.003938 +P 8.7912 8.7912 2.90412 0.001749 0.001749 -0.012326 +P 2.96126 0.02034 0.01029 0.006373 0.013113 -5.3e-5 +P 0.02034 2.96126 0.01029 0.013113 0.006373 -5.3e-5 +P 0.03356 0.03356 2.96412 0.008867 0.008867 0.00414 +P 2.98052 0.01095 5.8296 0.0025 -0.002254 0.0013 +P 0.01095 2.98052 5.8296 -0.002254 0.0025 0.0013 +P 2.92001 5.86546 11.70618 -0.003081 -0.019134 -0.008794 +P 11.6603 5.91893 2.85713 0.011395 -0.005759 -0.016817 +P 5.86546 2.92001 11.70618 -0.019134 -0.003081 -0.008794 +P 5.91893 11.6603 2.85713 -0.005759 0.011395 -0.016817 +P 2.89201 5.85217 5.82125 0.004255 0.002572 0.00971 +P 5.85217 2.89201 5.82125 0.002572 0.004255 0.00971 +P 5.84386 5.84386 2.91502 5.6e-5 5.6e-5 0.009396 +P 2.91927 2.91927 8.74871 -0.016321 -0.016321 -0.009201 +P 2.95632 8.77212 2.99541 -0.003118 -0.003114 0.00976 +P 8.77212 2.95632 2.99541 -0.003114 -0.003118 0.00976 +P 2.93488 2.93488 2.91216 0.006743 0.006743 0.00398 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65821163 stress="1.67231 6.78771 2.32433 6.78771 1.67231 2.32433 2.32433 2.32433 -1.77841" pbc="T T T" +In 10.67668 10.67668 10.42389 -0.011151 -0.011151 0.008254 +In 10.26395 7.25896 7.24982 -0.002296 0.005753 0.002498 +In 7.25896 10.26395 7.24982 0.005753 -0.002296 0.002498 +In 7.02051 7.02051 10.27957 -0.002331 -0.002331 0.006745 +In 1.52392 10.23956 7.26714 0.001476 -0.00271 0.006051 +In 1.48098 7.36406 10.25382 0.005081 0.002341 -0.000555 +In 10.23956 1.52392 7.26714 -0.00271 0.001476 0.006051 +In 10.20552 7.40861 1.32979 0.003592 -0.002979 -0.004218 +In 7.36406 1.48098 10.25382 0.002341 0.005081 -0.000555 +In 7.40861 10.20552 1.32979 -0.002979 0.003592 -0.004218 +In 10.25359 10.25359 4.37033 -0.003039 -0.003039 -0.000324 +In 10.2414 4.39418 10.24568 0.001997 -0.002644 0.000631 +In 4.39418 10.2414 10.24568 -0.002644 0.001997 0.000631 +In 7.31664 7.31664 4.34834 0.004448 0.004448 -0.000493 +In 7.31089 4.35998 7.27284 0.004021 0.002507 -0.00258 +In 4.35998 7.31089 7.27284 0.002507 0.004021 -0.00258 +In 1.52097 1.52097 10.27683 -0.003015 -0.003015 -0.002211 +In 1.57935 10.29623 1.57137 0.010722 -0.005637 0.003053 +In 10.29623 1.57935 1.57137 -0.005637 0.010722 0.003053 +In 1.41951 7.31757 4.37292 0.006805 -0.008652 -0.001301 +In 1.45378 4.42063 7.33163 0.008347 0.001997 0.006384 +In 7.31757 1.41951 4.37292 -0.008652 0.006805 -0.001301 +In 4.42063 1.45378 7.33163 0.001997 0.008347 0.006384 +In 7.32034 4.3553 1.48853 -0.001117 -0.00491 0.00261 +In 4.3553 7.32034 1.48853 -0.00491 -0.001117 0.00261 +In 10.26256 4.4418 4.35886 0.009042 0.008891 0.00038 +In 4.4418 10.26256 4.35886 0.008891 0.009042 0.00038 +In 4.31352 4.31352 10.27536 0.001973 0.001973 0.001492 +In 1.49479 1.49479 4.41696 0.010858 0.010858 -0.001551 +In 1.46505 4.42956 1.48 0.004991 -0.008002 -0.002625 +In 4.42956 1.46505 1.48 -0.008002 0.004991 -0.002625 +In 4.38777 4.38777 4.38865 7.2e-5 7.2e-5 0.001501 +P 8.97794 8.97794 10.38661 0.001053 0.001053 -1.8e-5 +P 8.33091 8.33091 8.47755 -0.005107 -0.005107 0.012479 +P 0.15512 0.15512 8.65014 -0.002796 -0.002796 -0.008431 +P 0.16566 8.87725 0.08674 0.002323 0.004045 1.9e-5 +P 8.87725 0.16566 0.08674 0.004045 0.002323 1.9e-5 +P -0.00648 8.79833 5.85634 0.003855 -0.00219 0.000205 +P 0.00015 5.88858 8.80871 0.001394 7.0e-6 0.004386 +P 8.79833 -0.00648 5.85634 -0.00219 0.003855 0.000205 +P 8.73917 5.80565 11.70365 -0.001916 0.001096 -0.005269 +P 5.88858 0.00015 8.80871 7.0e-6 0.001394 0.004386 +P 5.80565 8.73917 11.70365 0.001096 -0.001916 -0.005269 +P 8.76162 5.83458 5.81058 0.004203 0.00153 -0.002131 +P 5.83458 8.76162 5.81058 0.00153 0.004203 -0.002131 +P 5.67652 5.67652 8.68627 -0.003109 -0.003109 0.003 +P 2.94599 8.78919 8.76188 0.001128 -0.001944 -0.00428 +P 8.78919 2.94599 8.76188 -0.001944 0.001128 -0.00428 +P 8.79153 8.79153 2.90341 -0.000692 -0.000692 -0.012384 +P 2.96099 0.02065 0.01067 0.002243 0.003561 -0.008199 +P 0.02065 2.96099 0.01067 0.003561 0.002243 -0.008199 +P 0.03529 0.03529 2.96485 0.001287 0.001287 0.001171 +P 2.9816 0.01075 5.82996 0.002629 0.002735 0.002357 +P 0.01075 2.9816 5.82996 0.002735 0.002629 0.002357 +P 2.92097 5.86439 11.70532 -0.007147 -0.013511 -0.001627 +P 11.66142 5.91836 2.85561 0.001816 -0.006054 -0.01066 +P 5.86439 2.92097 11.70532 -0.013511 -0.007147 -0.001627 +P 5.91836 11.66142 2.85561 -0.006054 0.001816 -0.01066 +P 2.89191 5.8526 5.82201 0.004728 -0.009644 0.002792 +P 5.8526 2.89191 5.82201 -0.009644 0.004728 0.002792 +P 5.84373 5.84373 2.91465 -0.002104 -0.002104 0.009014 +P 2.91753 2.91753 8.75048 -0.008697 -0.008697 -0.003654 +P 2.95641 8.77249 2.9966 -0.00532 -0.009009 0.007167 +P 8.77249 2.95641 2.9966 -0.009009 -0.00532 0.007167 +P 2.93526 2.93526 2.9131 0.003179 0.003179 -0.004768 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65827273 stress="1.66173 6.7801 2.33857 6.7801 1.66173 2.33857 2.33857 2.33857 -1.78916" pbc="T T T" +In 10.67701 10.67701 10.4237 -0.023277 -0.023277 0.019005 +In 10.26423 7.25921 7.24991 -0.00149 0.006694 0.002669 +In 7.25921 10.26423 7.24991 0.006694 -0.00149 0.002669 +In 7.02015 7.02015 10.28041 5.5e-5 5.5e-5 0.004079 +In 1.52438 10.23942 7.26701 0.000855 -0.002115 0.005579 +In 1.48148 7.3639 10.25371 0.005497 0.002719 0.000705 +In 10.23942 1.52438 7.26701 -0.002115 0.000855 0.005579 +In 10.20546 7.40843 1.32943 0.004302 -0.001999 -0.004993 +In 7.3639 1.48148 10.25371 0.002719 0.005497 0.000705 +In 7.40843 10.20546 1.32943 -0.001999 0.004302 -0.004993 +In 10.25381 10.25381 4.36995 -0.00233 -0.00233 -0.000544 +In 10.24129 4.39394 10.24551 0.003924 -0.001604 0.001605 +In 4.39394 10.24129 10.24551 -0.001604 0.003924 0.001605 +In 7.31641 7.31641 4.34785 0.007137 0.007137 0.00071 +In 7.31048 4.36002 7.27262 0.008343 0.004279 -0.002554 +In 4.36002 7.31048 7.27262 0.004279 0.008343 -0.002554 +In 1.51978 1.51978 10.2767 -0.000539 -0.000539 -0.000685 +In 1.57947 10.29633 1.57169 0.011065 -0.005806 0.00324 +In 10.29633 1.57947 1.57169 -0.005806 0.011065 0.00324 +In 1.41937 7.31712 4.3729 0.007795 -0.006912 -0.002318 +In 1.45429 4.42033 7.3321 0.005867 0.003196 0.005471 +In 7.31712 1.41937 4.3729 -0.006912 0.007795 -0.002318 +In 4.42033 1.45429 7.3321 0.003196 0.005867 0.005471 +In 7.32018 4.35492 1.48885 0.000193 -0.005515 0.000903 +In 4.35492 7.32018 1.48885 -0.005515 0.000193 0.000903 +In 10.26244 4.44215 4.35895 0.010786 0.010452 -0.000414 +In 4.44215 10.26244 4.35895 0.010452 0.010786 -0.000414 +In 4.31395 4.31395 10.27485 -0.00216 -0.00216 -0.000275 +In 1.49504 1.49504 4.41754 0.01171 0.01171 -0.000499 +In 1.46505 4.42918 1.47958 0.009006 -0.007355 -0.001332 +In 4.42918 1.46505 1.47958 -0.007355 0.009006 -0.001332 +In 4.38781 4.38781 4.3885 0.000893 0.000893 0.005171 +P 8.97768 8.97768 10.38738 0.003685 0.003685 -0.008848 +P 8.3305 8.3305 8.47749 -0.001811 -0.001811 0.021879 +P 0.1543 0.1543 8.64992 0.001888 0.001888 -0.01672 +P 0.16635 8.87701 0.08682 -0.001497 0.007073 -0.001658 +P 8.87701 0.16635 0.08682 0.007073 -0.001497 -0.001658 +P -0.00602 8.79865 5.8559 0.000375 -0.00469 0.002248 +P 0.00054 5.88858 8.80902 -0.001049 -0.000543 0.001735 +P 8.79865 -0.00602 5.8559 -0.00469 0.000375 0.002248 +P 8.73898 5.80528 11.70355 -0.000952 -0.000406 -0.002464 +P 5.88858 0.00054 8.80902 -0.000543 -0.001049 0.001735 +P 5.80528 8.73898 11.70355 -0.000406 -0.000952 -0.002464 +P 8.76153 5.83487 5.81055 0.00456 0.001711 -0.001003 +P 5.83487 8.76153 5.81055 0.001711 0.00456 -0.001003 +P 5.67681 5.67681 8.68619 -0.00359 -0.00359 0.002091 +P 2.94622 8.7891 8.76167 0.001151 -0.003042 -0.004374 +P 8.7891 2.94622 8.76167 -0.003042 0.001151 -0.004374 +P 8.79165 8.79165 2.90315 -0.001594 -0.001594 -0.012392 +P 2.96089 0.02077 0.01081 0.000691 4.0e-5 -0.011172 +P 0.02077 2.96089 0.01081 4.0e-5 0.000691 -0.011172 +P 0.03592 0.03592 2.96512 -0.001511 -0.001511 9.7e-5 +P 2.982 0.01068 5.83009 0.002676 0.004582 0.002783 +P 0.01068 2.982 5.83009 0.004582 0.002676 0.002783 +P 2.92133 5.86399 11.705 -0.008646 -0.011428 0.001027 +P 11.66183 5.91816 2.85504 -0.001711 -0.006156 -0.008366 +P 5.86399 2.92133 11.705 -0.011428 -0.008646 0.001027 +P 5.91816 11.66183 2.85504 -0.006156 -0.001711 -0.008366 +P 2.89188 5.85276 5.82229 0.0049 -0.014133 0.000276 +P 5.85276 2.89188 5.82229 -0.014133 0.0049 0.000276 +P 5.84368 5.84368 2.91452 -0.002907 -0.002907 0.008913 +P 2.91688 2.91688 8.75114 -0.005886 -0.005886 -0.001645 +P 2.95645 8.77263 2.99704 -0.006126 -0.011185 0.006225 +P 8.77263 2.95645 2.99704 -0.011185 -0.006126 0.006225 +P 2.9354 2.9354 2.91345 0.001865 0.001865 -0.007979 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65869198 stress="1.67049 6.74398 2.29552 6.74398 1.67049 2.29552 2.29552 2.29552 -1.80602" pbc="T T T" +In 10.67551 10.67551 10.42502 0.004154 0.004154 -0.001526 +In 10.26451 7.26013 7.25025 -0.001547 0.003618 0.004349 +In 7.26013 10.26451 7.25025 0.003618 -0.001547 0.004349 +In 7.01963 7.01963 10.28196 -0.002101 -0.002101 -0.001798 +In 1.52512 10.23902 7.2673 -0.001557 0.000896 -0.002144 +In 1.48265 7.3639 10.25361 3.8e-5 0.001513 0.002897 +In 10.23902 1.52512 7.2673 0.000896 -0.001557 -0.002144 +In 10.20574 7.40801 1.32851 0.004201 5.8e-5 -0.006095 +In 7.3639 1.48265 10.25361 0.001513 3.8e-5 0.002897 +In 7.40801 10.20574 1.32851 5.8e-5 0.004201 -0.006095 +In 10.25392 10.25392 4.36934 -0.001798 -0.001798 0.000199 +In 10.24146 4.39345 10.24539 0.002108 0.002669 -0.000899 +In 4.39345 10.24146 10.24539 0.002669 0.002108 -0.000899 +In 7.31668 7.31668 4.3472 0.00756 0.00756 0.001217 +In 7.31059 4.36043 7.2721 0.006601 0.005537 -0.003502 +In 4.36043 7.31059 7.2721 0.005537 0.006601 -0.003502 +In 1.51802 1.51802 10.27644 -0.001806 -0.001806 -0.00366 +In 1.58057 10.29598 1.57242 0.005475 -0.000342 0.00096 +In 10.29598 1.58057 1.57242 -0.000342 0.005475 0.00096 +In 1.41981 7.3159 4.37267 0.000239 -0.008782 0.00202 +In 1.45552 4.42016 7.33323 -0.003808 0.003224 0.002593 +In 7.3159 1.41981 4.37267 -0.008782 0.000239 0.00202 +In 4.42016 1.45552 7.33323 0.003224 -0.003808 0.002593 +In 7.31996 4.35392 1.48939 -0.002763 -0.002352 -0.003792 +In 4.35392 7.31996 1.48939 -0.002352 -0.002763 -0.003792 +In 10.26317 4.44353 4.35904 0.006769 0.000619 -0.002588 +In 4.44353 10.26317 4.35904 0.000619 0.006769 -0.002588 +In 4.31439 4.31439 10.27409 -0.011557 -0.011557 -0.004187 +In 1.4964 1.4964 4.41833 0.003721 0.003721 -0.000704 +In 1.4658 4.428 1.47886 0.003362 -0.006032 -0.000179 +In 4.428 1.4658 1.47886 -0.006032 0.003362 -0.000179 +In 4.38794 4.38794 4.38873 5.7e-5 5.7e-5 0.003907 +P 8.9776 8.9776 10.38773 -0.009639 -0.009639 0.00132 +P 8.32975 8.32975 8.47926 0.000144 0.000144 0.006184 +P 0.15327 0.15327 8.64819 -0.006393 -0.006393 0.006267 +P 0.16721 8.87726 0.08679 0.001076 0.002537 0.001006 +P 8.87726 0.16721 0.08679 0.002537 0.001076 0.001006 +P -0.00531 8.79872 5.85547 -0.002033 -0.006882 0.000917 +P 0.00102 5.88853 8.80961 -0.00324 0.002257 -0.00258 +P 8.79872 -0.00531 5.85547 -0.006882 -0.002033 0.000917 +P 8.73862 5.80471 11.70319 0.000898 -0.005413 0.004196 +P 5.88853 0.00102 8.80961 0.002257 -0.00324 -0.00258 +P 5.80471 8.73862 11.70319 -0.005413 0.000898 0.004196 +P 8.76177 5.83543 5.81043 0.004624 0.005144 0.000623 +P 5.83543 8.76177 5.81043 0.005144 0.004624 0.000623 +P 5.67691 5.67691 8.68626 -0.000609 -0.000609 -0.001878 +P 2.94664 8.78871 8.761 0.003343 -0.001891 0.000186 +P 8.78871 2.94664 8.761 -0.001891 0.003343 0.000186 +P 8.7917 8.7917 2.90172 -0.000466 -0.000466 -0.00792 +P 2.9608 0.02093 0.01007 -0.003674 -0.004609 -0.004788 +P 0.02093 2.9608 0.01007 -0.004609 -0.003674 -0.004788 +P 0.03671 0.03671 2.96551 -0.000154 -0.000154 -0.001287 +P 2.9828 0.01096 5.83052 0.003359 0.004353 0.002987 +P 0.01096 2.9828 5.83052 0.004353 0.003359 0.002987 +P 2.92111 5.86246 11.70463 -0.00312 0.001074 0.003294 +P 11.66227 5.91734 2.85353 0.000183 -0.002242 -0.004982 +P 5.86246 2.92111 11.70463 0.001074 -0.00312 0.003294 +P 5.91734 11.66227 2.85353 -0.002242 0.000183 -0.004982 +P 2.89224 5.8518 5.82271 0.00395 -0.008019 -0.000456 +P 5.8518 2.89224 5.82271 -0.008019 0.00395 -0.000456 +P 5.84336 5.84336 2.91508 -5.7e-5 -5.7e-5 0.002854 +P 2.91546 2.91546 8.75194 0.003016 0.003016 0.005021 +P 2.95598 8.77189 2.9982 0.005041 -0.003043 0.006615 +P 8.77189 2.95598 2.9982 -0.003043 0.005041 0.006615 +P 2.93576 2.93576 2.91327 0.002509 0.002509 -0.005286 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65873692 stress="1.67565 6.73071 2.27941 6.73071 1.67565 2.27941 2.27941 2.27941 -1.81097" pbc="T T T" +In 10.67493 10.67493 10.42554 0.014316 0.014316 -0.009051 +In 10.26462 7.26048 7.25038 -0.001401 0.002968 0.005248 +In 7.26048 10.26462 7.25038 0.002968 -0.001401 0.005248 +In 7.01943 7.01943 10.28256 -0.003118 -0.003118 -0.003656 +In 1.5254 10.23887 7.26741 -0.001925 0.001736 -0.004925 +In 1.48311 7.3639 10.25357 -0.00156 0.000981 0.00369 +In 10.23887 1.5254 7.26741 0.001736 -0.001925 -0.004925 +In 10.20585 7.40785 1.32815 0.004318 0.000507 -0.00716 +In 7.3639 1.48311 10.25357 0.000981 -0.00156 0.00369 +In 7.40785 10.20585 1.32815 0.000507 0.004318 -0.00716 +In 10.25397 10.25397 4.36911 -0.001498 -0.001498 -9.7e-5 +In 10.24152 4.39326 10.24534 0.001497 0.003838 -0.00199 +In 4.39326 10.24152 10.24534 0.003838 0.001497 -0.00199 +In 7.31679 7.31679 4.34695 0.007766 0.007766 0.001096 +In 7.31063 4.3606 7.2719 0.005878 0.006291 -0.004236 +In 4.3606 7.31063 7.2719 0.006291 0.005878 -0.004236 +In 1.51734 1.51734 10.27634 -0.002798 -0.002798 -0.004892 +In 1.58099 10.29584 1.5727 0.003628 0.001665 0.000324 +In 10.29584 1.58099 1.5727 0.001665 0.003628 0.000324 +In 1.41999 7.31542 4.37258 -0.002467 -0.010298 0.003562 +In 1.456 4.42009 7.33367 -0.00691 0.003127 0.002116 +In 7.31542 1.41999 4.37258 -0.010298 -0.002467 0.003562 +In 4.42009 1.456 7.33367 0.003127 -0.00691 0.002116 +In 7.31988 4.35353 1.4896 -0.004116 -0.001818 -0.00525 +In 4.35353 7.31988 1.4896 -0.001818 -0.004116 -0.00525 +In 10.26345 4.44407 4.35908 0.00549 -0.00263 -0.003394 +In 4.44407 10.26345 4.35908 -0.00263 0.00549 -0.003394 +In 4.31457 4.31457 10.27379 -0.014846 -0.014846 -0.00625 +In 1.49692 1.49692 4.41863 0.001266 0.001266 -0.000336 +In 1.46609 4.42754 1.47858 0.001471 -0.006105 -8.2e-5 +In 4.42754 1.46609 1.47858 -0.006105 0.001471 -8.2e-5 +In 4.38799 4.38799 4.38882 -0.000209 -0.000209 0.003572 +P 8.97757 8.97757 10.38787 -0.014833 -0.014833 0.005258 +P 8.32947 8.32947 8.47994 0.000894 0.000894 0.000128 +P 0.15288 0.15288 8.64751 -0.009575 -0.009575 0.015073 +P 0.16755 8.87735 0.08678 0.00203 0.000766 0.002032 +P 8.87735 0.16755 0.08678 0.000766 0.00203 0.002032 +P -0.00504 8.79875 5.8553 -0.003005 -0.007755 0.000432 +P 0.0012 5.88851 8.80985 -0.004083 0.003305 -0.004233 +P 8.79875 -0.00504 5.8553 -0.007755 -0.003005 0.000432 +P 8.73848 5.80449 11.70305 0.001596 -0.00737 0.006772 +P 5.88851 0.0012 8.80985 0.003305 -0.004083 -0.004233 +P 5.80449 8.73848 11.70305 -0.00737 0.001596 0.006772 +P 8.76187 5.83565 5.81039 0.004628 0.006462 0.001248 +P 5.83565 8.76187 5.81039 0.006462 0.004628 0.001248 +P 5.67695 5.67695 8.68628 0.000515 0.000515 -0.003397 +P 2.94681 8.78856 8.76074 0.004155 -0.001458 0.001945 +P 8.78856 2.94681 8.76074 -0.001458 0.004155 0.001945 +P 8.79171 8.79171 2.90117 -5.8e-5 -5.8e-5 -0.00616 +P 2.96077 0.021 0.00978 -0.005396 -0.006439 -0.002337 +P 0.021 2.96077 0.00978 -0.006439 -0.005396 -0.002337 +P 0.03702 0.03702 2.96567 0.000326 0.000326 -0.001806 +P 2.98312 0.01107 5.83068 0.003614 0.004265 0.003061 +P 0.01107 2.98312 5.83068 0.004265 0.003614 0.003061 +P 2.92103 5.86186 11.70448 -0.001018 0.005885 0.00417 +P 11.66245 5.91702 2.85294 0.000876 -0.00077 -0.003659 +P 5.86186 2.92103 11.70448 0.005885 -0.001018 0.00417 +P 5.91702 11.66245 2.85294 -0.00077 0.000876 -0.003659 +P 2.89238 5.85142 5.82288 0.003563 -0.0057 -0.000744 +P 5.85142 2.89238 5.82288 -0.0057 0.003563 -0.000744 +P 5.84324 5.84324 2.9153 0.001015 0.001015 0.000526 +P 2.91491 2.91491 8.75225 0.006432 0.006432 0.007591 +P 2.95579 8.7716 2.99865 0.00932 6.8e-5 0.006738 +P 8.7716 2.95579 2.99865 6.8e-5 0.00932 0.006738 +P 2.9359 2.9359 2.9132 0.002706 0.002706 -0.004255 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65901005 stress="1.64417 6.73807 2.25073 6.73807 1.64417 2.25073 2.25073 2.25073 -1.78449" pbc="T T T" +In 10.67515 10.67515 10.42568 -0.00999 -0.00999 0.005941 +In 10.26469 7.26143 7.25111 -0.002562 0.001111 0.004106 +In 7.26143 10.26469 7.25111 0.001111 -0.002562 0.004106 +In 7.01877 7.01877 10.28335 -0.004371 -0.004371 0.000221 +In 1.52576 10.23874 7.26718 -0.002326 -7.3e-5 -0.005907 +In 1.48383 7.36399 10.25383 -0.004565 0.000121 0.001679 +In 10.23874 1.52576 7.26718 -7.3e-5 -0.002326 -0.005907 +In 10.20644 7.40758 1.32682 0.000781 0.001329 -0.004744 +In 7.36399 1.48383 10.25383 0.000121 -0.004565 0.001679 +In 7.40758 10.20644 1.32682 0.001329 0.000781 -0.004744 +In 10.25391 10.25391 4.36866 -0.001215 -0.001215 -0.000372 +In 10.24178 4.39326 10.24508 -0.001503 0.004952 -0.002697 +In 4.39326 10.24178 10.24508 0.004952 -0.001503 -0.002697 +In 7.3177 7.3177 4.34658 0.003231 0.003231 -0.001114 +In 7.31125 4.36147 7.27114 0.001121 0.004853 -0.004424 +In 4.36147 7.31125 7.27114 0.004853 0.001121 -0.004424 +In 1.5158 1.5158 10.27571 -0.000415 -0.000415 -0.002781 +In 1.58212 10.29574 1.57326 -0.000122 -0.000587 0.004093 +In 10.29574 1.58212 1.57326 -0.000587 -0.000122 0.004093 +In 1.42009 7.31359 4.37274 -0.002899 -0.006444 0.002874 +In 1.45626 4.42025 7.33469 -0.006096 0.003029 0.001341 +In 7.31359 1.42009 4.37274 -0.006444 -0.002899 0.002874 +In 4.42025 1.45626 7.33469 0.003029 -0.006096 0.001341 +In 7.31935 4.35263 1.48952 -0.003726 0.001994 0.000636 +In 4.35263 7.31935 1.48952 0.001994 -0.003726 0.000636 +In 10.26448 4.44484 4.35884 0.000123 -0.00322 -4.7e-5 +In 4.44484 10.26448 4.35884 -0.00322 0.000123 -4.7e-5 +In 4.31354 4.31354 10.27266 -0.00287 -0.00287 0.004025 +In 1.49802 1.49802 4.41918 -0.003821 -0.003821 -0.002026 +In 1.46677 4.42613 1.47805 -0.005865 -0.002363 -0.003059 +In 4.42613 1.46677 1.47805 -0.002363 -0.005865 -0.003059 +In 4.38806 4.38806 4.38931 0.000604 0.000604 -0.003876 +P 8.97617 8.97617 10.38861 0.00862 0.00862 0.019662 +P 8.32901 8.32901 8.48124 -0.001462 -0.001462 -0.015071 +P 0.15126 0.15126 8.64762 -0.001354 -0.001354 -0.000225 +P 0.16836 8.87761 0.08694 0.00156 0.003236 -0.000665 +P 8.87761 0.16836 0.08694 0.003236 0.00156 -0.000665 +P -0.0048 8.7981 5.85503 -0.002459 -0.003544 -0.001511 +P 0.00117 5.88877 8.80989 -0.001825 0.005992 -0.000865 +P 8.7981 -0.0048 5.85503 -0.003544 -0.002459 -0.001511 +P 8.73837 5.80341 11.70341 0.000789 -0.005102 0.004528 +P 5.88877 0.00117 8.80989 0.005992 -0.001825 -0.000865 +P 5.80341 8.73837 11.70341 -0.005102 0.000789 0.004528 +P 8.76247 5.83665 5.81041 0.007341 0.005212 -0.001967 +P 5.83665 8.76247 5.81041 0.005212 0.007341 -0.001967 +P 5.67707 5.67707 8.68602 -0.003267 -0.003267 -0.00261 +P 2.94749 8.78814 8.76042 0.001109 0.001478 0.001459 +P 8.78814 2.94749 8.76042 0.001478 0.001109 0.001459 +P 8.79174 8.79174 2.89957 0.003208 0.003208 -0.004228 +P 2.96022 0.02053 0.00903 -0.003891 -0.003146 0.000693 +P 0.02053 2.96022 0.00903 -0.003146 -0.003891 0.000693 +P 0.03762 0.03762 2.96579 0.001386 0.001386 7.9e-5 +P 2.98403 0.01166 5.83127 -0.000638 0.002772 0.001272 +P 0.01166 2.98403 5.83127 0.002772 -0.000638 0.001272 +P 2.92078 5.86128 11.70459 0.002038 0.004303 -0.000665 +P 11.66285 5.91635 2.8515 0.002858 0.000982 -0.001777 +P 5.86128 2.92078 11.70459 0.004303 0.002038 -0.000665 +P 5.91635 11.66285 2.8515 0.000982 0.002858 -0.001777 +P 2.89297 5.8502 5.82312 0.000816 0.002738 0.004213 +P 5.8502 2.89297 5.82312 0.002738 0.000816 0.004213 +P 5.8431 5.8431 2.91575 0.004214 0.004214 -0.001972 +P 2.91445 2.91445 8.75353 -0.001577 -0.001577 -0.003105 +P 2.9563 8.77107 3.00011 0.00642 0.00176 0.003422 +P 8.77107 2.9563 3.00011 0.00176 0.00642 0.003422 +P 2.93641 2.93641 2.91269 0.001213 0.001213 0.003476 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65902206 stress="1.6367 6.73964 2.24253 6.73964 1.6367 2.24253 2.24253 2.24253 -1.7751" pbc="T T T" +In 10.67521 10.67521 10.42573 -0.017071 -0.017071 0.010484 +In 10.26471 7.26171 7.25133 -0.002877 0.000911 0.004072 +In 7.26171 10.26471 7.25133 0.000911 -0.002877 0.004072 +In 7.01857 7.01857 10.28359 -0.004943 -0.004943 0.001649 +In 1.52587 10.23871 7.26711 -0.002241 -0.00068 -0.00627 +In 1.48404 7.36401 10.2539 -0.005212 -0.00014 0.001155 +In 10.23871 1.52587 7.26711 -0.00068 -0.002241 -0.00627 +In 10.20662 7.40751 1.32642 -9.9e-5 0.001457 -0.004427 +In 7.36401 1.48404 10.2539 -0.00014 -0.005212 0.001155 +In 7.40751 10.20662 1.32642 0.001457 -9.9e-5 -0.004427 +In 10.2539 10.2539 4.36853 -0.001169 -0.001169 -0.000779 +In 10.24186 4.39326 10.245 -0.002232 0.005241 -0.00308 +In 4.39326 10.24186 10.245 0.005241 -0.002232 -0.00308 +In 7.31797 7.31797 4.34647 0.002212 0.002212 -0.001921 +In 7.31143 4.36174 7.27091 -0.000164 0.004624 -0.004688 +In 4.36174 7.31143 7.27091 0.004624 -0.000164 -0.004688 +In 1.51534 1.51534 10.27552 -0.000243 -0.000243 -0.002372 +In 1.58246 10.29571 1.57343 -0.000829 -0.001345 0.005427 +In 10.29571 1.58246 1.57343 -0.001345 -0.000829 0.005427 +In 1.42012 7.31305 4.37278 -0.003012 -0.005546 0.002691 +In 1.45634 4.4203 7.335 -0.00569 0.003054 0.001604 +In 7.31305 1.42012 4.37278 -0.005546 -0.003012 0.002691 +In 4.4203 1.45634 7.335 0.003054 -0.00569 0.001604 +In 7.31919 4.35236 1.4895 -0.00386 0.002701 0.002348 +In 4.35236 7.31919 1.4895 0.002701 -0.00386 0.002348 +In 10.26479 4.44507 4.35876 -0.001155 -0.003148 0.000894 +In 4.44507 10.26479 4.35876 -0.003148 -0.001155 0.000894 +In 4.31323 4.31323 10.27233 0.000346 0.000346 0.006711 +In 1.49835 1.49835 4.41934 -0.005069 -0.005069 -0.002368 +In 1.46698 4.42571 1.4779 -0.007847 -0.001761 -0.004152 +In 4.42571 1.46698 1.4779 -0.001761 -0.007847 -0.004152 +In 4.38809 4.38809 4.38946 0.000878 0.000878 -0.005837 +P 8.97575 8.97575 10.38883 0.015535 0.015535 0.023959 +P 8.32887 8.32887 8.48162 -0.002169 -0.002169 -0.019597 +P 0.15077 0.15077 8.64765 0.001074 0.001074 -0.004726 +P 0.16861 8.87768 0.08699 0.001402 0.003914 -0.001458 +P 8.87768 0.16861 0.08699 0.003914 0.001402 -0.001458 +P -0.00473 8.7979 5.85494 -0.002325 -0.002326 -0.002053 +P 0.00117 5.88885 8.80991 -0.001174 0.006762 0.000147 +P 8.7979 -0.00473 5.85494 -0.002326 -0.002325 -0.002053 +P 8.73834 5.80309 11.70352 0.000536 -0.00445 0.003867 +P 5.88885 0.00117 8.80991 0.006762 -0.001174 0.000147 +P 5.80309 8.73834 11.70352 -0.00445 0.000536 0.003867 +P 8.76265 5.83695 5.81042 0.008107 0.004831 -0.002899 +P 5.83695 8.76265 5.81042 0.004831 0.008107 -0.002899 +P 5.67711 5.67711 8.68594 -0.004389 -0.004389 -0.002399 +P 2.9477 8.78802 8.76033 0.000198 0.002337 0.001323 +P 8.78802 2.9477 8.76033 0.002337 0.000198 0.001323 +P 8.79175 8.79175 2.89909 0.00415 0.00415 -0.003609 +P 2.96005 0.0204 0.0088 -0.003477 -0.002202 0.001612 +P 0.0204 2.96005 0.0088 -0.002202 -0.003477 0.001612 +P 0.0378 0.0378 2.96583 0.001669 0.001669 0.00065 +P 2.9843 0.01184 5.83145 -0.001919 0.002315 0.000752 +P 0.01184 2.9843 5.83145 0.002315 -0.001919 0.000752 +P 2.9207 5.8611 11.70462 0.002912 0.003822 -0.00208 +P 11.66297 5.91615 2.85107 0.003424 0.001465 -0.001184 +P 5.8611 2.9207 11.70462 0.003822 0.002912 -0.00208 +P 5.91615 11.66297 2.85107 0.001465 0.003424 -0.001184 +P 2.89314 5.84983 5.82319 -2.3e-5 0.005217 0.005666 +P 5.84983 2.89314 5.82319 0.005217 -2.3e-5 0.005666 +P 5.84306 5.84306 2.91589 0.005123 0.005123 -0.002722 +P 2.91432 2.91432 8.75391 -0.003956 -0.003956 -0.006252 +P 2.95645 8.77091 3.00055 0.005544 0.002246 0.002418 +P 8.77091 2.95645 3.00055 0.002246 0.005544 0.002418 +P 2.93656 2.93656 2.91253 0.000736 0.000736 0.005758 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.60558942 stress="1.6374 6.64252 2.70733 6.64252 1.6374 2.70733 2.70733 2.70733 -1.67407" pbc="T T T" +In 10.68901 10.68901 10.41223 -0.051168 -0.051168 0.022459 +In 10.25765 7.24314 7.24624 0.005881 0.032275 0.002122 +In 7.24314 10.25765 7.24624 0.032275 0.005881 0.002122 +In 6.99797 6.99797 10.26407 0.08237 0.08237 0.023771 +In 1.52524 10.24405 7.28301 -0.050023 0.024304 -0.031195 +In 1.48183 7.36883 10.25741 -0.04151 -0.005557 -0.004265 +In 10.24405 1.52524 7.28301 0.024304 -0.050023 -0.031195 +In 10.20603 7.40395 1.32602 0.026495 0.000685 0.026361 +In 7.36883 1.48183 10.25741 -0.005557 -0.04151 -0.004265 +In 7.40395 10.20603 1.32602 0.000685 0.026495 0.026361 +In 10.24909 10.24909 4.38061 0.00086 0.00086 -0.009914 +In 10.23314 4.38938 10.24568 0.058879 0.04427 0.034432 +In 4.38938 10.23314 10.24568 0.04427 0.058879 0.034432 +In 7.31248 7.31248 4.3671 0.043693 0.043693 -0.051652 +In 7.3084 4.35937 7.28887 0.017367 0.041518 -0.01344 +In 4.35937 7.3084 7.28887 0.041518 0.017367 -0.01344 +In 1.57117 1.57117 10.26604 -0.13479 -0.13479 0.047893 +In 1.59686 10.29592 1.57741 -0.058731 0.024348 -0.067975 +In 10.29592 1.59686 1.57741 0.024348 -0.058731 -0.067975 +In 1.44974 7.31827 4.38278 -0.158048 -0.072774 -0.036876 +In 1.45206 4.4216 7.32732 -0.072079 0.050553 -0.061582 +In 7.31827 1.44974 4.38278 -0.072774 -0.158048 -0.036876 +In 4.4216 1.45206 7.32732 0.050553 -0.072079 -0.061582 +In 7.30875 4.35781 1.48036 0.003838 0.073257 -0.022739 +In 4.35781 7.30875 1.48036 0.073257 0.003838 -0.022739 +In 10.26625 4.4048 4.36315 0.088569 0.181545 -0.048798 +In 4.4048 10.26625 4.36315 0.181545 0.088569 -0.048798 +In 4.30638 4.30638 10.30437 -0.021304 -0.021304 -0.167858 +In 1.48296 1.48296 4.38485 0.050054 0.050054 0.090934 +In 1.46387 4.42705 1.46867 0.010975 0.028657 0.103872 +In 4.42705 1.46387 1.46867 0.028657 0.010975 0.103872 +In 4.3913 4.3913 4.37993 -0.007888 -0.007888 0.070287 +P 8.98485 8.98485 10.37341 0.030201 0.030201 0.062362 +P 8.32013 8.32013 8.4809 0.007401 0.007401 -0.04034 +P 0.18992 0.18992 8.66534 -0.072587 -0.072587 -0.017478 +P 0.17176 8.88706 0.09188 -0.041266 -0.03353 -0.028942 +P 8.88706 0.17176 0.09188 -0.03353 -0.041266 -0.028942 +P 0.00083 8.79617 5.86639 -0.010993 -0.023497 -0.022176 +P 11.70746 5.88247 8.81505 0.006373 0.02248 -0.020719 +P 8.79617 0.00083 5.86639 -0.023497 -0.010993 -0.022176 +P 8.73035 5.80432 11.69544 0.008589 0.047126 0.004406 +P 5.88247 11.70746 8.81505 0.02248 0.006373 -0.020719 +P 5.80432 8.73035 11.69544 0.047126 0.008589 0.004406 +P 8.76406 5.8058 5.80709 -0.02282 0.099674 0.023268 +P 5.8058 8.76406 5.80709 0.099674 -0.02282 0.023268 +P 5.64813 5.64813 8.69062 0.090992 0.090992 -0.02697 +P 2.94869 8.78895 8.76626 -0.046187 -0.017387 -0.014274 +P 8.78895 2.94869 8.76626 -0.017387 -0.046187 -0.014274 +P 8.78893 8.78893 2.90219 -0.027227 -0.027227 0.035236 +P 2.96373 0.02725 0.00237 -0.019388 -0.018059 -0.002808 +P 0.02725 2.96373 0.00237 -0.018059 -0.019388 -0.002808 +P 0.02742 0.02742 2.9537 -0.039805 -0.039805 -0.00398 +P 2.95966 0.021 5.82572 0.054684 -0.014943 0.057367 +P 0.021 2.95966 5.82572 -0.014943 0.054684 0.057367 +P 2.92516 5.86083 11.69864 -0.112562 0.043718 0.069066 +P 11.66585 5.90944 2.86141 0.010041 0.040474 0.059339 +P 5.86083 2.92516 11.69864 0.043718 -0.112562 0.069066 +P 5.90944 11.66585 2.86141 0.040474 0.010041 0.059339 +P 2.91016 5.85025 5.83783 -0.074887 -0.021865 -0.099612 +P 5.85025 2.91016 5.83783 -0.021865 -0.074887 -0.099612 +P 5.8459 5.8459 2.91365 0.004121 0.004121 0.019221 +P 2.94184 2.94184 8.7156 -0.005577 -0.005577 0.17231 +P 2.97238 8.76005 2.98296 -0.102265 0.020063 0.04449 +P 8.76005 2.97238 2.98296 0.020063 -0.102265 0.04449 +P 2.93664 2.93664 2.9174 0.002387 0.002387 -0.124926 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65917954 stress="1.64157 6.75512 2.25811 6.75512 1.64157 2.25811 2.25811 2.25811 -1.86645" pbc="T T T" +In 10.67398 10.67398 10.4267 0.003452 0.003452 -0.001443 +In 10.26454 7.26253 7.25225 0.000954 0.002076 0.001323 +In 7.26253 10.26454 7.25225 0.002076 0.000954 0.001323 +In 7.01764 7.01764 10.28436 0.000665 0.000665 0.001068 +In 1.52597 10.23855 7.2664 -0.001915 -0.002798 -0.003218 +In 1.48419 7.36407 10.25421 -0.00199 0.001857 -0.001993 +In 10.23855 1.52597 7.2664 -0.002798 -0.001915 -0.003218 +In 10.20709 7.40742 1.325 -0.001658 0.001324 -0.00131 +In 7.36407 1.48419 10.25421 0.001857 -0.00199 -0.001993 +In 7.40742 10.20709 1.325 0.001324 -0.001658 -0.00131 +In 10.25376 10.25376 4.36811 0.00042 0.00042 -0.000492 +In 10.24188 4.39368 10.24453 -0.001815 0.002021 -0.001804 +In 4.39368 10.24188 10.24453 0.002021 -0.001815 -0.001804 +In 7.31887 7.31887 4.34601 0.001512 0.001512 -0.003137 +In 7.31191 4.36282 7.26991 0.001304 0.003063 -0.001394 +In 4.36282 7.31191 7.26991 0.003063 0.001304 -0.001394 +In 1.5141 1.5141 10.27482 -0.000614 -0.000614 -0.000434 +In 1.5833 10.29552 1.57432 -0.00126 -0.003138 0.007441 +In 10.29552 1.5833 1.57432 -0.003138 -0.00126 0.007441 +In 1.41996 7.31113 4.37313 0.000413 0.001589 0.000153 +In 1.45609 4.42068 7.33595 -0.002002 0.002189 0.000884 +In 7.31113 1.41996 4.37313 0.001589 0.000413 0.000153 +In 4.42068 1.45609 7.33595 0.002189 -0.002002 0.000884 +In 7.31845 4.35187 1.48962 -0.000664 0.002229 0.006888 +In 4.35187 7.31845 1.48962 0.002229 -0.000664 0.006888 +In 10.26552 4.44543 4.35864 0.000694 -0.000514 0.002943 +In 4.44543 10.26552 4.35864 -0.000514 0.000694 0.002943 +In 4.31244 4.31244 10.27198 0.005358 0.005358 0.00688 +In 1.49882 1.49882 4.41958 -0.004239 -0.004239 -0.001195 +In 1.46688 4.42443 1.47713 -0.00631 0.000565 -0.005103 +In 4.42443 1.46688 1.47713 0.000565 -0.00631 -0.005103 +In 4.38822 4.38822 4.38937 0.002537 0.002537 -0.00499 +P 8.9759 8.9759 10.39138 -0.015061 -0.015061 -0.012891 +P 8.32832 8.32832 8.48105 0.00608 0.00608 0.025814 +P 0.14957 0.14957 8.64735 -0.00266 -0.00266 -0.002117 +P 0.16937 8.8782 0.087 0.003525 0.001072 0.002391 +P 8.8782 0.16937 0.087 0.001072 0.003525 0.002391 +P -0.00473 8.79719 5.85456 -0.002108 0.000791 -0.003182 +P 0.00105 5.88961 8.80996 -0.000122 0.005501 0.003477 +P 8.79719 -0.00473 5.85456 0.000791 -0.002108 -0.003182 +P 8.73829 5.80186 11.70412 -0.001949 0.00164 -0.000561 +P 5.88961 0.00105 8.80996 0.005501 -0.000122 0.003477 +P 5.80186 8.73829 11.70412 0.00164 -0.001949 -0.000561 +P 8.7638 5.83815 5.8102 0.005065 0.00182 -0.004843 +P 5.83815 8.7638 5.8102 0.00182 0.005065 -0.004843 +P 5.67685 5.67685 8.68553 -0.005179 -0.005179 -0.000694 +P 2.94826 8.78787 8.76019 -0.002577 0.002018 -0.002534 +P 8.78787 2.94826 8.76019 0.002018 -0.002577 -0.002534 +P 8.79211 8.79211 2.89752 0.004274 0.004274 -0.002225 +P 2.95933 0.01985 0.00834 -0.00089 -0.001557 1.6e-5 +P 0.01985 2.95933 0.00834 -0.001557 -0.00089 1.6e-5 +P 0.03842 0.03842 2.96598 -0.00114 -0.00114 0.00187 +P 2.98487 0.01251 5.83198 -0.003522 -0.000592 -0.00249 +P 0.01251 2.98487 5.83198 -0.000592 -0.003522 -0.00249 +P 2.92074 5.86095 11.70454 0.000623 0.000243 -0.00251 +P 11.66358 5.91574 2.84983 0.000235 0.001457 0.000475 +P 5.86095 2.92074 11.70454 0.000243 0.000623 -0.00251 +P 5.91574 11.66358 2.84983 0.001457 0.000235 0.000475 +P 2.89361 5.84929 5.82385 -0.00099 0.006183 0.005182 +P 5.84929 2.89361 5.82385 0.006183 -0.00099 0.005182 +P 5.84337 5.84337 2.91603 0.005166 0.005166 -0.000685 +P 2.91363 2.91363 8.75442 -0.005069 -0.005069 -0.009177 +P 2.95731 8.77066 3.00191 -0.002615 -0.002644 -0.000604 +P 8.77066 2.95731 3.00191 -0.002644 -0.002615 -0.000604 +P 2.93703 2.93703 2.91259 -0.00232 -0.00232 0.004591 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65917902 stress="1.64117 6.75418 2.2574 6.75418 1.64117 2.2574 2.2574 2.2574 -1.86572" pbc="T T T" +In 10.67398 10.67398 10.4267 0.003619 0.003619 -0.001604 +In 10.26454 7.26254 7.25225 0.000986 0.001954 0.001143 +In 7.26254 10.26454 7.25225 0.001954 0.000986 0.001143 +In 7.01764 7.01764 10.28436 0.000827 0.000827 0.000934 +In 1.52597 10.23855 7.2664 -0.001935 -0.00278 -0.003126 +In 1.48419 7.36407 10.25421 -0.002038 0.001849 -0.002065 +In 10.23855 1.52597 7.2664 -0.00278 -0.001935 -0.003126 +In 10.20709 7.40742 1.32499 -0.001738 0.001326 -0.001087 +In 7.36407 1.48419 10.25421 0.001849 -0.002038 -0.002065 +In 7.40742 10.20709 1.32499 0.001326 -0.001738 -0.001087 +In 10.25376 10.25376 4.36811 0.000428 0.000428 -0.000412 +In 10.24188 4.39368 10.24453 -0.001805 0.001951 -0.00173 +In 4.39368 10.24188 10.24453 0.001951 -0.001805 -0.00173 +In 7.31888 7.31888 4.34601 0.001387 0.001387 -0.003073 +In 7.31191 4.36282 7.26991 0.001264 0.00292 -0.00126 +In 4.36282 7.31191 7.26991 0.00292 0.001264 -0.00126 +In 1.51409 1.51409 10.27482 -0.000431 -0.000431 -0.000336 +In 1.5833 10.29551 1.57432 -0.001373 -0.003133 0.007353 +In 10.29551 1.5833 1.57432 -0.003133 -0.001373 0.007353 +In 1.41995 7.31112 4.37313 0.000436 0.001876 8.4e-5 +In 1.45609 4.42068 7.33595 -0.00197 0.002128 0.000742 +In 7.31112 1.41995 4.37313 0.001876 0.000436 8.4e-5 +In 4.42068 1.45609 7.33595 0.002128 -0.00197 0.000742 +In 7.31845 4.35187 1.48963 -0.000535 0.002287 0.006892 +In 4.35187 7.31845 1.48963 0.002287 -0.000535 0.006892 +In 10.26553 4.44543 4.35864 0.000612 -0.000572 0.002955 +In 4.44543 10.26553 4.35864 -0.000572 0.000612 0.002955 +In 4.31244 4.31244 10.27198 0.005515 0.005515 0.006916 +In 1.49882 1.49882 4.41958 -0.004349 -0.004349 -0.001258 +In 1.46688 4.42443 1.47713 -0.006288 0.000738 -0.004979 +In 4.42443 1.46688 1.47713 0.000738 -0.006288 -0.004979 +In 4.38822 4.38822 4.38937 0.002476 0.002476 -0.004986 +P 8.9759 8.9759 10.39139 -0.015033 -0.015033 -0.012875 +P 8.32832 8.32832 8.48105 0.006106 0.006106 0.025723 +P 0.14956 0.14956 8.64735 -0.002593 -0.002593 -0.002104 +P 0.16937 8.8782 0.087 0.003451 0.000977 0.002383 +P 8.8782 0.16937 0.087 0.000977 0.003451 0.002383 +P -0.00473 8.79718 5.85455 -0.002117 0.000796 -0.003134 +P 0.00105 5.88962 8.80996 -0.000132 0.005443 0.003489 +P 8.79718 -0.00473 5.85455 0.000796 -0.002117 -0.003134 +P 8.73829 5.80185 11.70412 -0.001939 0.001685 -0.000616 +P 5.88962 0.00105 8.80996 0.005443 -0.000132 0.003489 +P 5.80185 8.73829 11.70412 0.001685 -0.001939 -0.000616 +P 8.7638 5.83815 5.8102 0.005001 0.001781 -0.004818 +P 5.83815 8.7638 5.8102 0.001781 0.005001 -0.004818 +P 5.67685 5.67685 8.68553 -0.005161 -0.005161 -0.000724 +P 2.94827 8.78787 8.76019 -0.002585 0.002036 -0.002532 +P 8.78787 2.94827 8.76019 0.002036 -0.002585 -0.002532 +P 8.79211 8.79211 2.89751 0.004251 0.004251 -0.002134 +P 2.95932 0.01984 0.00833 -0.000868 -0.001528 5.0e-5 +P 0.01984 2.95932 0.00833 -0.001528 -0.000868 5.0e-5 +P 0.03842 0.03842 2.96598 -0.001168 -0.001168 0.001865 +P 2.98488 0.01251 5.83198 -0.003533 -0.000613 -0.002508 +P 0.01251 2.98488 5.83198 -0.000613 -0.003533 -0.002508 +P 2.92074 5.86095 11.70454 0.000607 0.000231 -0.002511 +P 11.66358 5.91574 2.84982 0.000228 0.001421 0.000547 +P 5.86095 2.92074 11.70454 0.000231 0.000607 -0.002511 +P 5.91574 11.66358 2.84982 0.001421 0.000228 0.000547 +P 2.89361 5.84928 5.82385 -0.001019 0.006197 0.005121 +P 5.84928 2.89361 5.82385 0.006197 -0.001019 0.005121 +P 5.84337 5.84337 2.91603 0.005117 0.005117 -0.000724 +P 2.91363 2.91363 8.75442 -0.00504 -0.00504 -0.009168 +P 2.95731 8.77066 3.00192 -0.002643 -0.002632 -0.000694 +P 8.77066 2.95731 3.00192 -0.002632 -0.002643 -0.000694 +P 2.93703 2.93703 2.91259 -0.002359 -0.002359 0.004559 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65930689 stress="1.62739 6.74479 2.2892 6.74479 1.62739 2.2892 2.2892 2.2892 -1.84973" pbc="T T T" +In 10.67335 10.67335 10.4273 0.001561 0.001561 -0.003019 +In 10.26449 7.26332 7.25303 0.000606 0.003283 -0.001763 +In 7.26332 10.26449 7.25303 0.003283 0.000606 -0.001763 +In 7.01701 7.01701 10.28501 -0.003084 -0.003084 -0.000681 +In 1.52589 10.2382 7.26562 -0.001772 -0.002185 -0.000299 +In 1.48413 7.36427 10.25426 0.00341 0.004576 -0.001775 +In 10.2382 1.52589 7.26562 -0.002185 -0.001772 -0.000299 +In 10.2073 7.40746 1.32384 -0.000581 0.000693 0.001014 +In 7.36427 1.48413 10.25426 0.004576 0.00341 -0.001775 +In 7.40746 10.2073 1.32384 0.000693 -0.000581 0.001014 +In 10.25369 10.25369 4.36776 0.001485 0.001485 7.7e-5 +In 10.24175 4.39416 10.24404 -0.001186 -0.002227 0.000629 +In 4.39416 10.24175 10.24404 -0.002227 -0.001186 0.000629 +In 7.31967 7.31967 4.34542 0.003564 0.003564 -0.002451 +In 7.31238 4.36387 7.26906 0.004576 0.001819 0.002573 +In 4.36387 7.31238 7.26906 0.001819 0.004576 0.002573 +In 1.51312 1.51312 10.27427 -0.000735 -0.000735 0.000296 +In 1.58382 10.29511 1.57559 -0.000938 -0.00148 0.003746 +In 10.29511 1.58382 1.57559 -0.00148 -0.000938 0.003746 +In 1.41987 7.30984 4.37339 0.002068 0.005456 -0.001269 +In 1.45574 4.42114 7.33672 -0.000352 0.000803 -0.001599 +In 7.30984 1.41987 4.37339 0.005456 0.002068 -0.001269 +In 4.42114 1.45574 7.33672 0.000803 -0.000352 -0.001599 +In 7.31785 4.35168 1.49028 0.002535 -0.000106 0.003627 +In 4.35168 7.31785 1.49028 -0.000106 0.002535 0.003627 +In 10.26612 4.44565 4.3588 0.00303 -0.000763 -7.7e-5 +In 4.44565 10.26612 4.3588 -0.000763 0.00303 -7.7e-5 +In 4.31229 4.31229 10.27228 -0.000254 -0.000254 -0.000875 +In 1.49881 1.49881 4.41966 -0.00136 -0.00136 0.000395 +In 1.46629 4.42353 1.47615 -3.9e-5 0.001563 -0.002088 +In 4.42353 1.46629 1.47615 0.001563 -3.9e-5 -0.002088 +In 4.38852 4.38852 4.3889 0.002223 0.002223 0.001697 +P 8.97478 8.97478 10.39225 -0.001546 -0.001546 0.004557 +P 8.32841 8.32841 8.48273 -0.000312 -0.000312 0.00743 +P 0.14845 0.14845 8.64696 -0.003005 -0.003005 -0.002913 +P 0.17023 8.87867 0.0872 0.001253 -0.000339 0.002728 +P 8.87867 0.17023 0.0872 -0.000339 0.001253 0.002728 +P -0.0049 8.79672 5.85401 -0.001764 0.002472 -0.002684 +P 0.00095 5.89063 8.81028 -0.000484 0.00103 0.003476 +P 8.79672 -0.0049 5.85401 0.002472 -0.001764 -0.002684 +P 8.73809 5.80107 11.70452 -0.003345 0.003366 -0.001752 +P 5.89063 0.00095 8.81028 0.00103 -0.000484 0.003476 +P 5.80107 8.73809 11.70452 0.003366 -0.003345 -0.001752 +P 8.76507 5.83919 5.80965 -0.001427 0.001305 -0.001512 +P 5.83919 8.76507 5.80965 0.001305 -0.001427 -0.001512 +P 5.67623 5.67623 8.68517 -4.7e-5 -4.7e-5 -5.0e-5 +P 2.94848 8.78793 8.75988 -0.00196 0.000533 -0.004971 +P 8.78793 2.94848 8.75988 0.000533 -0.00196 -0.004971 +P 8.79273 8.79273 2.89616 0.001839 0.001839 -3.2e-5 +P 2.95871 0.01931 0.00799 -0.000635 -0.004056 -0.001446 +P 0.01931 2.95871 0.00799 -0.004056 -0.000635 -0.001446 +P 0.03879 0.03879 2.96624 -0.003791 -0.003791 0.001507 +P 2.98502 0.01296 5.83218 -0.002484 -0.00261 -0.002338 +P 0.01296 2.98502 5.83218 -0.00261 -0.002484 -0.002338 +P 2.92082 5.86085 11.70427 -0.001928 0.000328 0.000882 +P 11.66405 5.91555 2.84893 -0.003763 0.001006 0.001691 +P 5.86085 2.92082 11.70427 0.000328 -0.001928 0.000882 +P 5.91555 11.66405 2.84893 0.001006 -0.003763 0.001691 +P 2.89388 5.84938 5.82477 -5.4e-5 0.002473 -0.000249 +P 5.84938 2.89388 5.82477 0.002473 -5.4e-5 -0.000249 +P 5.84402 5.84402 2.91608 0.002467 0.002467 0.002955 +P 2.9127 2.9127 8.75405 0.001323 0.001323 -0.000777 +P 2.95774 8.77026 3.00288 -0.004322 -0.004171 0.000702 +P 8.77026 2.95774 3.00288 -0.004171 -0.004322 0.000702 +P 2.93719 2.93719 2.91301 -0.003541 -0.003541 -0.002611 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65930872 stress="1.62882 6.74277 2.2941 6.74277 1.62882 2.2941 2.2941 2.2941 -1.84275" pbc="T T T" +In 10.67323 10.67323 10.42742 0.000879 0.000879 -0.00308 +In 10.26447 7.26348 7.25319 0.000511 0.004049 -0.001846 +In 7.26348 10.26447 7.25319 0.004049 0.000511 -0.001846 +In 7.01688 7.01688 10.28515 -0.004179 -0.004179 -0.000618 +In 1.52588 10.23813 7.26546 -0.001784 -0.002321 -0.000318 +In 1.48412 7.36431 10.25428 0.004402 0.005259 -0.001652 +In 10.23813 1.52588 7.26546 -0.002321 -0.001784 -0.000318 +In 10.20734 7.40747 1.3236 -0.000231 0.000602 0.000844 +In 7.36431 1.48412 10.25428 0.005259 0.004402 -0.001652 +In 7.40747 10.20734 1.3236 0.000602 -0.000231 0.000844 +In 10.25368 10.25368 4.36769 0.001682 0.001682 -8.9e-5 +In 10.24172 4.39426 10.24394 -0.001127 -0.002716 0.000777 +In 4.39426 10.24172 10.24394 -0.002716 -0.001127 0.000777 +In 7.31983 7.31983 4.3453 0.004529 0.004529 -0.002708 +In 7.31247 4.36408 7.26888 0.005485 0.002092 0.00298 +In 4.36408 7.31247 7.26888 0.002092 0.005485 0.00298 +In 1.51292 1.51292 10.27416 -0.001353 -0.001353 0.000112 +In 1.58392 10.29503 1.57585 -0.000554 -0.001346 0.003706 +In 10.29503 1.58392 1.57585 -0.001346 -0.000554 0.003706 +In 1.41985 7.30958 4.37345 0.002384 0.005445 -0.001355 +In 1.45567 4.42123 7.33688 -0.000284 0.000846 -0.001561 +In 7.30958 1.41985 4.37345 0.005445 0.002384 -0.001355 +In 4.42123 1.45567 7.33688 0.000846 -0.000284 -0.001561 +In 7.31773 4.35164 1.49042 0.002765 -0.000684 0.003386 +In 4.35164 7.31773 1.49042 -0.000684 0.002765 0.003386 +In 10.26625 4.4457 4.35883 0.003852 -0.000692 -0.000587 +In 4.4457 10.26625 4.35883 -0.000692 0.003852 -0.000587 +In 4.31226 4.31226 10.27234 -0.001539 -0.001539 -0.002147 +In 1.49881 1.49881 4.41967 -0.000792 -0.000792 0.000809 +In 1.46617 4.42335 1.47595 0.000957 0.001224 -0.002032 +In 4.42335 1.46617 1.47595 0.001224 0.000957 -0.002032 +In 4.38858 4.38858 4.38881 0.002456 0.002456 0.002659 +P 8.97455 8.97455 10.39242 0.001255 0.001255 0.008115 +P 8.32843 8.32843 8.48308 -0.001519 -0.001519 0.003722 +P 0.14822 0.14822 8.64688 -0.003019 -0.003019 -0.003053 +P 0.17041 8.87877 0.08724 0.000738 -0.000696 0.002784 +P 8.87877 0.17041 0.08724 -0.000696 0.000738 0.002784 +P -0.00494 8.79662 5.85389 -0.001669 0.002853 -0.002502 +P 0.00093 5.89084 8.81035 -0.000545 0.000128 0.003496 +P 8.79662 -0.00494 5.85389 0.002853 -0.001669 -0.002502 +P 8.73805 5.80091 11.7046 -0.003581 0.003785 -0.002026 +P 5.89084 0.00093 8.81035 0.000128 -0.000545 0.003496 +P 5.80091 8.73805 11.7046 0.003785 -0.003581 -0.002026 +P 8.76533 5.8394 5.80953 -0.002771 0.001185 -0.000803 +P 5.8394 8.76533 5.80953 0.001185 -0.002771 -0.000803 +P 5.6761 5.6761 8.68509 0.001059 0.001059 5.4e-5 +P 2.94852 8.78795 8.75981 -0.001789 0.000301 -0.005455 +P 8.78795 2.94852 8.75981 0.000301 -0.001789 -0.005455 +P 8.79285 8.79285 2.89588 0.00135 0.00135 0.000481 +P 2.95858 0.01919 0.00791 -0.000511 -0.004479 -0.001677 +P 0.01919 2.95858 0.00791 -0.004479 -0.000511 -0.001677 +P 0.03887 0.03887 2.9663 -0.004314 -0.004314 0.001519 +P 2.98504 0.01305 5.83222 -0.002272 -0.003069 -0.002334 +P 0.01305 2.98504 5.83222 -0.003069 -0.002272 -0.002334 +P 2.92084 5.86083 11.70422 -0.00241 0.000312 0.001548 +P 11.66415 5.91551 2.84875 -0.004535 0.000887 0.002009 +P 5.86083 2.92084 11.70422 0.000312 -0.00241 0.001548 +P 5.91551 11.66415 2.84875 0.000887 -0.004535 0.002009 +P 2.89393 5.8494 5.82495 0.00011 0.001816 -0.001409 +P 5.8494 2.89393 5.82495 0.001816 0.00011 -0.001409 +P 5.84416 5.84416 2.91608 0.001883 0.001883 0.003638 +P 2.91251 2.91251 8.75397 0.002612 0.002612 0.00091 +P 2.95783 8.77018 3.00308 -0.004674 -0.004432 0.000912 +P 8.77018 2.95783 3.00308 -0.004432 -0.004674 0.000912 +P 2.93722 2.93722 2.9131 -0.003804 -0.003804 -0.004094 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65937995 stress="1.61566 6.73433 2.25984 6.73433 1.61566 2.25984 2.25984 2.25984 -1.85702" pbc="T T T" +In 10.6731 10.6731 10.42736 -0.001478 -0.001478 0.000553 +In 10.2645 7.26408 7.25329 -0.000535 0.001375 -0.000679 +In 7.26408 10.2645 7.25329 0.001375 -0.000535 -0.000679 +In 7.01631 7.01631 10.28531 -0.003205 -0.003205 -0.001467 +In 1.5257 10.23782 7.26517 -0.002378 -0.000166 -0.001179 +In 1.48447 7.36482 10.25415 0.003203 0.003096 5.8e-5 +In 10.23782 1.5257 7.26517 -0.000166 -0.002378 -0.001179 +In 10.20739 7.40753 1.32329 -0.00068 -0.000236 0.000759 +In 7.36482 1.48447 10.25415 0.003096 0.003203 5.8e-5 +In 7.40753 10.20739 1.32329 -0.000236 -0.00068 0.000759 +In 10.2538 10.2538 4.36756 -9.2e-5 -9.2e-5 -0.000185 +In 10.24158 4.39418 10.24384 -0.002872 -0.0016 0.000694 +In 4.39418 10.24158 10.24384 -0.0016 -0.002872 0.000694 +In 7.32048 7.32048 4.34487 0.003 0.003 -0.001029 +In 7.31309 4.36461 7.26886 0.001615 0.001101 0.0011 +In 4.36461 7.31309 7.26886 0.001101 0.001615 0.0011 +In 1.51249 1.51249 10.27399 -0.000968 -0.000968 -0.001463 +In 1.58404 10.29478 1.57659 -0.001051 0.000281 0.00037 +In 10.29478 1.58404 1.57659 0.000281 -0.001051 0.00037 +In 1.42002 7.30962 4.37342 -0.001513 0.001558 0.00027 +In 1.45552 4.42146 7.337 -0.000786 0.000444 -0.002097 +In 7.30962 1.42002 4.37342 0.001558 -0.001513 0.00027 +In 4.42146 1.45552 7.337 0.000444 -0.000786 -0.002097 +In 7.31776 4.35152 1.49093 0.001091 0.000257 -0.000388 +In 4.35152 7.31776 1.49093 0.000257 0.001091 -0.000388 +In 10.26677 4.44571 4.35883 -0.001532 -0.00112 -0.001163 +In 4.44571 10.26677 4.35883 -0.00112 -0.001532 -0.001163 +In 4.31209 4.31209 10.27226 -0.000846 -0.000846 -0.000656 +In 1.49874 1.49874 4.41977 -0.00097 -0.00097 -0.000517 +In 1.46606 4.42316 1.47545 -0.001055 0.001334 0.000453 +In 4.42316 1.46606 1.47545 0.001334 -0.001055 0.000453 +In 4.38889 4.38889 4.38888 -0.000803 -0.000803 0.001542 +P 8.97429 8.97429 10.3934 0.003105 0.003105 0.007671 +P 8.32833 8.32833 8.48395 -0.00106 -0.00106 0.002258 +P 0.14759 0.14759 8.64648 -0.000209 -0.000209 -0.00294 +P 0.17075 8.87887 0.08755 -3.7e-5 0.000202 0.000422 +P 8.87887 0.17075 0.08755 0.000202 -3.7e-5 0.000422 +P -0.00514 8.79671 5.8535 -0.000275 0.001618 -0.001631 +P 0.00085 5.89119 8.81075 -0.000435 -0.000115 0.000863 +P 8.79671 -0.00514 5.8535 0.001618 -0.000275 -0.001631 +P 8.73768 5.80097 11.70456 -0.001632 0.000648 -0.000734 +P 5.89119 0.00085 8.81075 -0.000115 -0.000435 0.000863 +P 5.80097 8.73768 11.70456 0.000648 -0.001632 -0.000734 +P 8.76551 5.83985 5.80928 -0.000373 0.000892 -0.000556 +P 5.83985 8.76551 5.80928 0.000892 -0.000373 -0.000556 +P 5.67599 5.67599 8.68498 5.5e-5 5.5e-5 -0.001197 +P 2.94844 8.78799 8.75924 0.000259 0.001633 -0.002619 +P 8.78799 2.94844 8.75924 0.001633 0.000259 -0.002619 +P 8.79317 8.79317 2.89547 0.001672 0.001672 0.000203 +P 2.95833 0.01863 0.00766 -0.001694 -0.002872 0.000721 +P 0.01863 2.95833 0.00766 -0.002872 -0.001694 0.000721 +P 0.03862 0.03862 2.96652 -0.001088 -0.001088 0.000337 +P 2.9849 0.01293 5.83208 -0.001498 -0.001253 0.000906 +P 0.01293 2.9849 5.83208 -0.001253 -0.001498 0.000906 +P 2.92066 5.86083 11.70426 0.000441 0.001786 0.000699 +P 11.66391 5.91552 2.84863 -0.000967 0.00072 0.000609 +P 5.86083 2.92066 11.70426 0.001786 0.000441 0.000699 +P 5.91552 11.66391 2.84863 0.00072 -0.000967 0.000609 +P 2.89403 5.84959 5.82514 0.000941 0.001908 -0.000886 +P 5.84959 2.89403 5.82514 0.001908 0.000941 -0.000886 +P 5.84453 5.84453 2.91641 0.000782 0.000782 0.002507 +P 2.91243 2.91243 8.75393 0.000461 0.000461 0.001171 +P 2.95757 8.76967 3.00348 0.000754 0.00157 0.001814 +P 8.76967 2.95757 3.00348 0.00157 0.000754 0.001814 +P 2.93695 2.93695 2.91289 -0.000407 -0.000407 -0.002397 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65938756 stress="1.6121 6.72925 2.24116 6.72925 1.6121 2.24117 2.24116 2.24117 -1.86144" pbc="T T T" +In 10.67302 10.67302 10.42732 -0.002948 -0.002948 0.002774 +In 10.26452 7.26443 7.25335 -0.001166 -7.2e-5 0.000155 +In 7.26443 10.26452 7.25335 -7.2e-5 -0.001166 0.000155 +In 7.01598 7.01598 10.28541 -0.002794 -0.002794 -0.001788 +In 1.52559 10.23763 7.265 -0.002714 0.001043 -0.001862 +In 1.48468 7.36513 10.25408 0.002465 0.001843 0.001085 +In 10.23763 1.52559 7.265 0.001043 -0.002714 -0.001862 +In 10.20742 7.40757 1.32311 -0.000885 -0.000727 0.000465 +In 7.36513 1.48468 10.25408 0.001843 0.002465 0.001085 +In 7.40757 10.20742 1.32311 -0.000727 -0.000885 0.000465 +In 10.25387 10.25387 4.36749 -0.001137 -0.001137 -0.000306 +In 10.2415 4.39414 10.24379 -0.003883 -0.000831 0.00058 +In 4.39414 10.2415 10.24379 -0.000831 -0.003883 0.00058 +In 7.32086 7.32086 4.34462 0.002227 0.002227 -0.000128 +In 7.31346 4.36492 7.26884 -0.000569 0.00074 -0.000166 +In 4.36492 7.31346 7.26884 0.00074 -0.000569 -0.000166 +In 1.51223 1.51223 10.27388 -0.000894 -0.000894 -0.002468 +In 1.58412 10.29464 1.57702 -0.001231 0.001173 -0.001358 +In 10.29464 1.58412 1.57702 0.001173 -0.001231 -0.001358 +In 1.42013 7.30964 4.3734 -0.003795 -0.000985 0.001296 +In 1.45544 4.42159 7.33707 -0.001137 0.00031 -0.002239 +In 7.30964 1.42013 4.3734 -0.000985 -0.003795 0.001296 +In 4.42159 1.45544 7.33707 0.00031 -0.001137 -0.002239 +In 7.31779 4.35145 1.49123 -3.4e-5 0.00079 -0.002473 +In 4.35145 7.31779 1.49123 0.00079 -3.4e-5 -0.002473 +In 10.26708 4.44572 4.35883 -0.004564 -0.001327 -0.001449 +In 4.44572 10.26708 4.35883 -0.001327 -0.004564 -0.001449 +In 4.31198 4.31198 10.27221 -0.000471 -0.000471 0.000356 +In 1.4987 1.4987 4.41982 -0.001056 -0.001056 -0.001298 +In 1.46599 4.42305 1.47516 -0.002329 0.001192 0.001707 +In 4.42305 1.46599 1.47516 0.001192 -0.002329 0.001707 +In 4.38907 4.38907 4.38892 -0.002634 -0.002634 0.000776 +P 8.97414 8.97414 10.39397 0.004226 0.004226 0.007377 +P 8.32827 8.32827 8.48447 -0.000716 -0.000716 0.00136 +P 0.14722 0.14722 8.64625 0.001465 0.001465 -0.002838 +P 0.17096 8.87892 0.08773 -0.000527 0.000673 -0.000968 +P 8.87892 0.17096 0.08773 0.000673 -0.000527 -0.000968 +P -0.00526 8.79676 5.85327 0.000558 0.00094 -0.00106 +P 0.0008 5.8914 8.81099 -0.000359 -0.000251 -0.000699 +P 8.79676 -0.00526 5.85327 0.00094 0.000558 -0.00106 +P 8.73746 5.80101 11.70454 -0.000472 -0.001147 3.0e-6 +P 5.8914 0.0008 8.81099 -0.000251 -0.000359 -0.000699 +P 5.80101 8.73746 11.70454 -0.001147 -0.000472 3.0e-6 +P 8.76562 5.84011 5.80913 0.001011 0.00072 -0.000376 +P 5.84011 8.76562 5.80913 0.00072 0.001011 -0.000376 +P 5.67592 5.67592 8.68491 -0.000469 -0.000469 -0.001907 +P 2.94839 8.78802 8.75891 0.001475 0.002435 -0.000933 +P 8.78802 2.94839 8.75891 0.002435 0.001475 -0.000933 +P 8.79336 8.79336 2.89523 0.001843 0.001843 0.000106 +P 2.95819 0.0183 0.0075 -0.002327 -0.001885 0.002162 +P 0.0183 2.95819 0.0075 -0.001885 -0.002327 0.002162 +P 0.03848 0.03848 2.96664 0.000777 0.000777 -0.000274 +P 2.98481 0.01287 5.832 -0.001051 -0.000236 0.002747 +P 0.01287 2.98481 5.832 -0.000236 -0.001051 0.002747 +P 2.92055 5.86082 11.70429 0.002106 0.002632 0.000186 +P 11.66378 5.91553 2.84856 0.001108 0.0006 -0.000171 +P 5.86082 2.92055 11.70429 0.002632 0.002106 0.000186 +P 5.91553 11.66378 2.84856 0.0006 0.001108 -0.000171 +P 2.89409 5.8497 5.82524 0.001406 0.002012 -0.000636 +P 5.8497 2.89409 5.82524 0.002012 0.001406 -0.000636 +P 5.84475 5.84475 2.9166 0.000118 0.000118 0.001819 +P 2.91238 2.91238 8.7539 -0.000787 -0.000787 0.001306 +P 2.95742 8.76937 3.00371 0.003886 0.005098 0.002296 +P 8.76937 2.95742 3.00371 0.005098 0.003886 0.002296 +P 2.93678 2.93678 2.91276 0.001538 0.001538 -0.001458 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.60781707 stress="1.61036 6.41586 2.38171 6.41586 1.61036 2.38171 2.38171 2.38171 -1.67725" pbc="T T T" +In 10.68932 10.68932 10.41234 -0.062648 -0.062648 0.022344 +In 10.25741 7.24307 7.24594 0.011563 0.037206 0.008661 +In 7.24307 10.25741 7.24594 0.037206 0.011563 0.008661 +In 6.99808 6.99808 10.264 0.089046 0.089046 0.027832 +In 1.52502 10.24411 7.28292 -0.050802 0.025758 -0.032511 +In 1.48169 7.36871 10.2575 -0.042725 -0.003547 -0.006532 +In 10.24411 1.52502 7.28292 0.025758 -0.050802 -0.032511 +In 10.20623 7.40373 1.32604 0.025055 0.005391 0.02878 +In 7.36871 1.48169 10.2575 -0.003547 -0.042725 -0.006532 +In 7.40373 10.20623 1.32604 0.005391 0.025055 0.02878 +In 10.24928 10.24928 4.38027 -0.003271 -0.003271 -0.003761 +In 10.23416 4.3903 10.24672 0.044607 0.03071 0.017287 +In 4.3903 10.23416 10.24672 0.03071 0.044607 0.017287 +In 7.31291 7.31291 4.36673 0.039219 0.039219 -0.049258 +In 7.30916 4.36084 7.28966 0.005214 0.016318 -0.029672 +In 4.36084 7.30916 7.28966 0.016318 0.005214 -0.029672 +In 1.57062 1.57062 10.266 -0.137376 -0.137376 0.054252 +In 1.59666 10.2959 1.57705 -0.060529 0.027399 -0.067648 +In 10.2959 1.59666 1.57705 0.027399 -0.060529 -0.067648 +In 1.4487 7.31749 4.38204 -0.152654 -0.063725 -0.025034 +In 1.45165 4.42208 7.32676 -0.070702 0.046099 -0.055763 +In 7.31749 1.4487 4.38204 -0.063725 -0.152654 -0.025034 +In 4.42208 1.45165 7.32676 0.046099 -0.070702 -0.055763 +In 7.30871 4.35913 1.48021 0.00569 0.053291 -0.021537 +In 4.35913 7.30871 1.48021 0.053291 0.00569 -0.021537 +In 10.26886 4.40878 4.3641 0.049498 0.1222 -0.066236 +In 4.40878 10.26886 4.3641 0.1222 0.049498 -0.066236 +In 4.31095 4.31095 10.30912 -0.093994 -0.093994 -0.254829 +In 1.4841 1.4841 4.3863 0.033305 0.033305 0.071561 +In 1.46497 4.42814 1.46999 -0.009593 0.010255 0.088362 +In 4.42814 1.46497 1.46999 0.010255 -0.009593 0.088362 +In 4.392 4.392 4.38141 -0.022096 -0.022096 0.047482 +P 8.98434 8.98434 10.37319 0.043764 0.043764 0.073849 +P 8.32035 8.32035 8.48125 0.003441 0.003441 -0.052059 +P 0.18975 0.18975 8.66552 -0.076845 -0.076845 -0.023164 +P 0.17167 8.88714 0.09182 -0.04365 -0.038728 -0.030801 +P 8.88714 0.17167 0.09182 -0.038728 -0.04365 -0.030801 +P 0.00088 8.79615 5.86641 -0.013141 -0.025429 -0.024985 +P 0.00013 5.88243 8.81511 0.003178 0.025581 -0.024002 +P 8.79615 0.00088 5.86641 -0.025429 -0.013141 -0.024985 +P 8.73044 5.80448 11.69553 0.007596 0.048696 0.003075 +P 5.88243 0.00013 8.81511 0.025581 0.003178 -0.024002 +P 5.80448 8.73044 11.69553 0.048696 0.007596 0.003075 +P 8.76425 5.80618 5.80741 -0.02922 0.102081 0.018882 +P 5.80618 8.76425 5.80741 0.102081 -0.02922 0.018882 +P 5.64877 5.64877 8.69065 0.086974 0.086974 -0.030079 +P 2.94762 8.78831 8.76542 -0.0294 -0.007036 0.000645 +P 8.78831 2.94762 8.76542 -0.007036 -0.0294 0.000645 +P 8.78862 8.78862 2.90278 -0.023522 -0.023522 0.026678 +P 2.96297 0.02633 0.00135 -0.006924 -0.001947 0.016968 +P 0.02633 2.96297 0.00135 -0.001947 -0.006924 0.016968 +P 0.02611 0.02611 2.95304 -0.018 -0.018 0.007721 +P 2.95974 0.02156 5.82648 0.058802 -0.028607 0.047256 +P 0.02156 2.95974 5.82648 -0.028607 0.058802 0.047256 +P 2.92444 5.85988 11.6983 -0.110215 0.067975 0.083068 +P 11.66587 5.90935 2.86283 0.01132 0.047167 0.034497 +P 5.85988 2.92444 11.6983 0.067975 -0.110215 0.083068 +P 5.90935 11.66587 2.86283 0.047167 0.01132 0.034497 +P 2.90885 5.84891 5.83625 -0.056978 0.002024 -0.078652 +P 5.84891 2.90885 5.83625 0.002024 -0.056978 -0.078652 +P 5.84582 5.84582 2.91338 0.006193 0.006193 0.027117 +P 2.93677 2.93677 8.71167 0.074466 0.074466 0.240877 +P 2.96916 8.75838 2.98152 -0.050882 0.050318 0.072526 +P 8.75838 2.96916 2.98152 0.050318 -0.050882 0.072526 +P 2.93588 2.93588 2.91553 0.016784 0.016784 -0.099835 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.63041024 stress="1.62581 6.66784 2.22307 6.66784 1.62581 2.22307 2.22307 2.22307 -1.83167" pbc="T T T" +In 10.6864 10.6864 10.41351 -0.016442 -0.016442 0.007053 +In 10.25785 7.24487 7.2462 0.009736 0.036366 0.016331 +In 7.24487 10.25785 7.2462 0.036366 0.009736 0.016331 +In 7.00252 7.00252 10.26533 0.0718 0.0718 0.011314 +In 1.5224 10.24541 7.28127 -0.028063 -0.003387 -0.026672 +In 1.47951 7.36847 10.25722 -0.0282 -0.001973 -0.010479 +In 10.24541 1.5224 7.28127 -0.003387 -0.028063 -0.026672 +In 10.20758 7.40387 1.32746 0.00612 0.011274 0.027172 +In 7.36847 1.47951 10.25722 -0.001973 -0.0282 -0.010479 +In 7.40387 10.20758 1.32746 0.011274 0.00612 0.027172 +In 10.24922 10.24922 4.37991 -0.010479 -0.010479 -0.001752 +In 10.23691 4.39232 10.24814 0.014235 0.010743 -0.005339 +In 4.39232 10.23691 10.24814 0.010743 0.014235 -0.005339 +In 7.31508 7.31508 4.36411 0.016618 0.016618 -0.034224 +In 7.30983 4.36246 7.28864 -0.000456 -0.015423 -0.045404 +In 4.36246 7.30983 7.28864 -0.015423 -0.000456 -0.045404 +In 1.56356 1.56356 10.26865 -0.097424 -0.097424 0.025853 +In 1.59356 10.29724 1.57353 -0.04172 0.001589 -0.037554 +In 10.29724 1.59356 1.57353 0.001589 -0.04172 -0.037554 +In 1.44061 7.31393 4.38041 -0.084072 -0.012813 -0.011323 +In 1.44795 4.42461 7.3237 -0.007062 0.010809 -0.000444 +In 7.31393 1.44061 4.38041 -0.012813 -0.084072 -0.011323 +In 4.42461 1.44795 7.3237 0.010809 -0.007062 -0.000444 +In 7.30896 4.36248 1.47907 0.026072 0.00407 0.011245 +In 4.36248 7.30896 1.47907 0.00407 0.026072 0.011245 +In 10.27273 4.41698 4.36136 -0.016998 0.059745 -0.031453 +In 4.41698 10.27273 4.36136 0.059745 -0.016998 -0.031453 +In 4.30882 4.30882 10.29918 -0.038649 -0.038649 -0.107876 +In 1.48636 1.48636 4.39061 0.020878 0.020878 0.038489 +In 1.46509 4.42924 1.47507 -0.02738 -0.000117 0.042746 +In 4.42924 1.46509 1.47507 -0.000117 -0.02738 0.042746 +In 4.3913 4.3913 4.38456 -0.026304 -0.026304 0.004341 +P 8.98621 8.98621 10.3767 -0.027552 -0.027552 -0.004233 +P 8.32065 8.32065 8.47888 0.032233 0.032233 0.020905 +P 0.18587 0.18587 8.66448 -0.073257 -0.073257 -0.010607 +P 0.16946 8.88527 0.09027 -0.034286 -0.028601 -0.016916 +P 8.88527 0.16946 0.09027 -0.028601 -0.034286 -0.016916 +P 0.00025 8.79488 5.8652 -0.018919 -0.009711 -0.01884 +P 0.00039 5.88367 8.81396 -0.008739 0.02573 -0.020401 +P 8.79488 0.00025 5.8652 -0.009711 -0.018919 -0.01884 +P 8.73087 5.80696 11.69573 0.026332 0.036057 0.005427 +P 5.88367 0.00039 8.81396 0.02573 -0.008739 -0.020401 +P 5.80696 8.73087 11.69573 0.036057 0.026332 0.005427 +P 8.76292 5.81142 5.80852 -0.005541 0.0669 -0.003487 +P 5.81142 8.76292 5.80852 0.0669 -0.005541 -0.003487 +P 5.6534 5.6534 8.68919 0.07069 0.07069 -0.002879 +P 2.94558 8.78762 8.765 -0.009332 0.013599 0.006008 +P 8.78762 2.94558 8.765 0.013599 -0.009332 0.006008 +P 8.78729 8.78729 2.90442 0.001039 0.001039 -0.000919 +P 2.96222 0.02573 0.00163 0.013365 0.00786 0.035907 +P 0.02573 2.96222 0.00163 0.00786 0.013365 0.035907 +P 0.0245 0.0245 2.95305 0.013342 0.013342 0.026107 +P 2.96269 0.02046 5.82922 0.044253 -0.035878 0.009911 +P 0.02046 2.96269 5.82922 -0.035878 0.044253 0.009911 +P 2.91862 5.8627 11.7022 -0.038196 0.020461 0.031776 +P 11.66644 5.91162 2.8653 -0.003933 0.0345 -0.020496 +P 5.8627 2.91862 11.7022 0.020461 -0.038196 0.031776 +P 5.91162 11.66644 2.8653 0.0345 -0.003933 -0.020496 +P 2.90532 5.84828 5.83151 -0.033144 0.024278 -0.03744 +P 5.84828 2.90532 5.83151 0.024278 -0.033144 -0.03744 +P 5.84608 5.84608 2.91456 0.001918 0.001918 0.032922 +P 2.93766 2.93766 8.72138 0.002343 0.002343 0.105345 +P 2.96488 8.75994 2.9843 -0.012322 0.048318 0.054588 +P 8.75994 2.96488 2.9843 0.048318 -0.012322 0.054588 +P 2.9363 2.9363 2.90959 0.0131 0.0131 -0.019563 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.63659855 stress="1.66726 6.88554 2.09558 6.88554 1.66726 2.09558 2.09558 2.09558 -1.93934" pbc="T T T" +In 10.68388 10.68388 10.41451 0.024475 0.024475 -0.006236 +In 10.25822 7.24642 7.24643 0.008319 0.035793 0.023015 +In 7.24642 10.25822 7.24643 0.035793 0.008319 0.023015 +In 7.00636 7.00636 10.26648 0.057223 0.057223 -0.002819 +In 1.52014 10.24653 7.27985 -0.008532 -0.028308 -0.021833 +In 1.47762 7.36826 10.25698 -0.015631 -0.000602 -0.013903 +In 10.24653 1.52014 7.27985 -0.028308 -0.008532 -0.021833 +In 10.20874 7.404 1.32869 -0.010183 0.016369 0.025873 +In 7.36826 1.47762 10.25698 -0.000602 -0.015631 -0.013903 +In 7.404 10.20874 1.32869 0.016369 -0.010183 0.025873 +In 10.24918 10.24918 4.37959 -0.016749 -0.016749 3.9e-5 +In 10.23928 4.39405 10.24936 -0.01158 -0.006183 -0.024547 +In 4.39405 10.23928 10.24936 -0.006183 -0.01158 -0.024547 +In 7.31695 7.31695 4.36184 -0.003253 -0.003253 -0.021052 +In 7.31041 4.36385 7.28776 -0.004899 -0.042567 -0.058735 +In 4.36385 7.31041 7.28776 -0.042567 -0.004899 -0.058735 +In 1.55747 1.55747 10.27094 -0.062864 -0.062864 0.002307 +In 1.59089 10.2984 1.57049 -0.025775 -0.02058 -0.011593 +In 10.2984 1.59089 1.57049 -0.02058 -0.025775 -0.011593 +In 1.43364 7.31085 4.37899 -0.024306 0.032092 0.00205 +In 1.44475 4.42679 7.32107 0.046655 -0.017762 0.046485 +In 7.31085 1.43364 4.37899 0.032092 -0.024306 0.00205 +In 4.42679 1.44475 7.32107 -0.017762 0.046655 0.046485 +In 7.30918 4.36536 1.47809 0.042816 -0.038147 0.038812 +In 4.36536 7.30918 1.47809 -0.038147 0.042816 0.038812 +In 10.27606 4.42405 4.359 -0.075285 0.004938 -0.000176 +In 4.42405 10.27606 4.359 0.004938 -0.075285 -0.000176 +In 4.30699 4.30699 10.29061 0.012128 0.012128 0.017677 +In 1.48832 1.48832 4.39434 0.010785 0.010785 0.010684 +In 1.4652 4.4302 1.47945 -0.042815 -0.00853 0.003626 +In 4.4302 1.4652 1.47945 -0.00853 -0.042815 0.003626 +In 4.39069 4.39069 4.38727 -0.029986 -0.029986 -0.032882 +P 8.98783 8.98783 10.37973 -0.089445 -0.089445 -0.069708 +P 8.3209 8.3209 8.47683 0.056366 0.056366 0.082138 +P 0.18253 0.18253 8.66358 -0.070157 -0.070157 0.000291 +P 0.16757 8.88367 0.08893 -0.026153 -0.019833 -0.004933 +P 8.88367 0.16757 0.08893 -0.019833 -0.026153 -0.004933 +P -0.00028 8.79379 5.86415 -0.023824 0.003929 -0.013521 +P 0.00061 5.88473 8.81297 -0.018995 0.025833 -0.017291 +P 8.79379 -0.00028 5.86415 0.003929 -0.023824 -0.013521 +P 8.73123 5.80911 11.6959 0.042535 0.025134 0.007483 +P 5.88473 0.00061 8.81297 0.025833 -0.018995 -0.017291 +P 5.80911 8.73123 11.6959 0.025134 0.042535 0.007483 +P 8.76177 5.81593 5.80947 0.014789 0.036775 -0.022643 +P 5.81593 8.76177 5.80947 0.036775 0.014789 -0.022643 +P 5.6574 5.6574 8.68792 0.05638 0.05638 0.020597 +P 2.94382 8.78702 8.76463 0.007744 0.031078 0.010342 +P 8.78702 2.94382 8.76463 0.031078 0.007744 0.010342 +P 8.78614 8.78614 2.90583 0.022716 0.022716 -0.025156 +P 2.96157 0.02522 0.00188 0.030682 0.016212 0.051913 +P 0.02522 2.96157 0.00188 0.016212 0.030682 0.051913 +P 0.02312 0.02312 2.95306 0.03983 0.03983 0.041256 +P 2.96522 0.01952 5.83159 0.0314 -0.042452 -0.022444 +P 0.01952 2.96522 5.83159 -0.042452 0.0314 -0.022444 +P 2.9136 5.86514 11.70556 0.021856 -0.018043 -0.010848 +P 11.66693 5.91358 2.86744 -0.017446 0.023203 -0.070082 +P 5.86514 2.9136 11.70556 -0.018043 0.021856 -0.010848 +P 5.91358 11.66693 2.86744 0.023203 -0.017446 -0.070082 +P 2.90228 5.84774 5.82743 -0.013 0.043159 -0.002346 +P 5.84774 2.90228 5.82743 0.043159 -0.013 -0.002346 +P 5.8463 5.8463 2.91558 -0.001669 -0.001669 0.037852 +P 2.93843 2.93843 8.72975 -0.06322 -0.06322 -0.01296 +P 2.96119 8.76129 2.9867 0.020569 0.047063 0.039281 +P 8.76129 2.96119 2.9867 0.047063 0.020569 0.039281 +P 2.93666 2.93666 2.90447 0.009927 0.009927 0.050001 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.64534881 stress="1.63807 6.93899 2.33294 6.93899 1.63807 2.33294 2.33294 2.33294 -1.66774" pbc="T T T" +In 10.68422 10.68422 10.41458 -0.04925 -0.04925 0.037319 +In 10.25886 7.24915 7.24785 -0.003849 0.025842 0.008882 +In 7.24915 10.25886 7.24785 0.025842 -0.003849 0.008882 +In 7.0113 7.0113 10.26681 0.023952 0.023952 0.017956 +In 1.51869 10.24537 7.27798 0.006403 -0.025165 -0.019319 +In 1.47592 7.36814 10.25608 0.002018 -0.003947 -0.007398 +In 10.24537 1.51869 7.27798 -0.025165 0.006403 -0.019319 +In 10.20865 7.405 1.33071 -0.0105 0.014326 0.010287 +In 7.36814 1.47592 10.25608 -0.003947 0.002018 -0.007398 +In 7.405 10.20865 1.33071 0.014326 -0.0105 0.010287 +In 10.24819 10.24819 4.37945 -0.001303 -0.001303 -0.011004 +In 10.23962 4.39444 10.24846 -0.004129 -0.003622 -0.012064 +In 4.39444 10.23962 10.24846 -0.003622 -0.004129 -0.012064 +In 7.31756 7.31756 4.35966 -0.003503 -0.003503 -0.015869 +In 7.31038 4.36199 7.28399 0.005702 -0.023094 -0.037315 +In 4.36199 7.31038 7.28399 -0.023094 0.005702 -0.037315 +In 1.55124 1.55124 10.27205 -0.043948 -0.043948 0.00702 +In 1.58827 10.2977 1.56852 -0.018047 -0.021809 0.005391 +In 10.2977 1.58827 1.56852 -0.021809 -0.018047 0.005391 +In 1.42926 7.31139 4.37851 -0.002107 0.037454 -0.009274 +In 1.44608 4.42669 7.32263 0.037585 -0.016986 0.034509 +In 7.31139 1.42926 4.37851 0.037454 -0.002107 -0.009274 +In 4.42669 1.44608 7.32263 -0.016986 0.037585 0.034509 +In 7.31175 4.36439 1.47991 0.035166 -0.03168 0.030782 +In 4.36439 7.31175 1.47991 -0.03168 0.035166 0.030782 +In 10.27314 4.42736 4.35798 -0.048841 0.01351 0.008199 +In 4.42736 10.27314 4.35798 0.01351 -0.048841 0.008199 +In 4.3069 4.3069 10.28797 0.027215 0.027215 0.02416 +In 1.48977 1.48977 4.39654 0.010041 0.010041 0.022909 +In 1.46278 4.43011 1.48153 -0.008954 -0.000394 -0.006597 +In 4.43011 1.46278 1.48153 -0.000394 -0.008954 -0.006597 +In 4.3887 4.3887 4.38653 -0.011274 -0.011274 -0.012899 +P 8.98335 8.98335 10.377 0.026792 0.026792 0.052717 +P 8.32426 8.32426 8.4807 0.018045 0.018045 -0.059941 +P 0.17705 0.17705 8.66321 -0.038406 -0.038406 -0.033023 +P 0.16524 8.88184 0.08808 -0.019125 -0.001757 -0.00539 +P 8.88184 0.16524 0.08808 -0.001757 -0.019125 -0.00539 +P -0.00188 8.79355 5.86292 -0.022602 0.010647 -0.006107 +P -0.00039 5.88668 8.81154 -0.010773 0.009624 -0.009454 +P 8.79355 -0.00188 5.86292 0.010647 -0.022602 -0.006107 +P 8.73384 5.81147 11.6964 0.027277 0.001279 0.014144 +P 5.88668 -0.00039 8.81154 0.009624 -0.010773 -0.009454 +P 5.81147 8.73384 11.6964 0.001279 0.027277 0.014144 +P 8.76213 5.81998 5.80857 0.012559 0.027003 -0.004973 +P 5.81998 8.76213 5.80857 0.027003 0.012559 -0.004973 +P 5.66236 5.66236 8.68857 0.029334 0.029334 0.011683 +P 2.94352 8.78856 8.76507 0.005634 0.015815 -0.001462 +P 8.78856 2.94352 8.76507 0.015815 0.005634 -0.001462 +P 8.78697 8.78697 2.90498 0.018474 0.018474 -0.015827 +P 2.96306 0.02593 0.00498 0.013518 -0.001311 0.021677 +P 0.02593 2.96306 0.00498 -0.001311 0.013518 0.021677 +P 0.02483 0.02483 2.95545 0.026077 0.026077 0.02977 +P 2.96812 0.01666 5.8313 0.023275 -0.022535 -0.019049 +P 0.01666 2.96812 5.8313 -0.022535 0.023275 -0.019049 +P 2.91272 5.86514 11.70637 0.02653 -0.017829 -0.012396 +P 11.66613 5.91576 2.86431 -0.024585 0.009446 -0.040952 +P 5.86514 2.91272 11.70637 -0.017829 0.02653 -0.012396 +P 5.91576 11.66613 2.86431 0.009446 -0.024585 -0.040952 +P 2.90023 5.85 5.82555 -0.0126 0.015257 -0.000233 +P 5.85 2.90023 5.82555 0.015257 -0.0126 -0.000233 +P 5.8463 5.8463 2.9182 -0.006218 -0.006218 0.010321 +P 2.93511 2.93511 8.73258 -0.061403 -0.061403 -0.015593 +P 2.96081 8.76458 2.98999 -0.00127 0.020992 0.013308 +P 8.76458 2.96081 2.98999 0.020992 -0.00127 0.013308 +P 2.93738 2.93738 2.90517 -0.003976 -0.003976 0.039916 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.6474673 stress="1.62288 6.98342 2.52139 6.98342 1.62288 2.5214 2.52139 2.5214 -1.43637" pbc="T T T" +In 10.68449 10.68449 10.41464 -0.1068 -0.1068 0.072508 +In 10.25937 7.25131 7.24899 -0.01355 0.018109 -0.00236 +In 7.25131 10.25937 7.24899 0.018109 -0.01355 -0.00236 +In 7.01522 7.01522 10.26707 -0.003125 -0.003125 0.03465 +In 1.51753 10.24445 7.27649 0.0183 -0.022729 -0.017325 +In 1.47456 7.36804 10.25536 0.016123 -0.006575 -0.002229 +In 10.24445 1.51753 7.27649 -0.022729 0.0183 -0.017325 +In 10.20857 7.40579 1.33231 -0.010903 0.012842 -0.002109 +In 7.36804 1.47456 10.25536 -0.006575 0.016123 -0.002229 +In 7.40579 10.20857 1.33231 0.012842 -0.010903 -0.002109 +In 10.24741 10.24741 4.37935 0.010925 0.010925 -0.019694 +In 10.2399 4.39475 10.24775 0.001704 -0.001575 -0.002226 +In 4.39475 10.2399 10.24775 -0.001575 0.001704 -0.002226 +In 7.31805 7.31805 4.35793 -0.003728 -0.003728 -0.01179 +In 7.31035 4.36051 7.281 0.014179 -0.007533 -0.020363 +In 4.36051 7.31035 7.281 -0.007533 0.014179 -0.020363 +In 1.54629 1.54629 10.27293 -0.028778 -0.028778 0.011051 +In 1.58618 10.29715 1.56696 -0.011815 -0.022701 0.018936 +In 10.29715 1.58618 1.56696 -0.022701 -0.011815 0.018936 +In 1.42578 7.31182 4.37813 0.015513 0.041744 -0.018223 +In 1.44714 4.42662 7.32386 0.030483 -0.016414 0.025132 +In 7.31182 1.42578 4.37813 0.041744 0.015513 -0.018223 +In 4.42662 1.44714 7.32386 -0.016414 0.030483 0.025132 +In 7.31378 4.36362 1.48135 0.029206 -0.02675 0.024611 +In 4.36362 7.31378 1.48135 -0.02675 0.029206 0.024611 +In 10.27082 4.42998 4.35717 -0.027838 0.020486 0.014954 +In 4.42998 10.27082 4.35717 0.020486 -0.027838 0.014954 +In 4.30684 4.30684 10.28587 0.039178 0.039178 0.029546 +In 1.49093 1.49093 4.3983 0.009439 0.009439 0.032479 +In 1.46085 4.43004 1.48317 0.017874 0.006024 -0.014572 +In 4.43004 1.46085 1.48317 0.006024 0.017874 -0.014572 +In 4.38712 4.38712 4.38594 0.003759 0.003759 0.002945 +P 8.9798 8.9798 10.37483 0.119673 0.119673 0.15473 +P 8.32693 8.32693 8.48377 -0.013306 -0.013306 -0.177801 +P 0.1727 0.1727 8.66292 -0.013122 -0.013122 -0.060107 +P 0.1634 8.88038 0.0874 -0.013549 0.012648 -0.005834 +P 8.88038 0.1634 0.0874 0.012648 -0.013549 -0.005834 +P -0.00316 8.79336 5.86194 -0.021625 0.016024 -0.000216 +P -0.00118 5.88823 8.81042 -0.004203 -0.003308 -0.003221 +P 8.79336 -0.00316 5.86194 0.016024 -0.021625 -0.000216 +P 8.73592 5.81335 11.69681 0.015235 -0.017681 0.019324 +P 5.88823 -0.00118 8.81042 -0.003308 -0.004203 -0.003221 +P 5.81335 8.73592 11.69681 -0.017681 0.015235 0.019324 +P 8.76242 5.8232 5.80786 0.0108 0.019208 0.009031 +P 5.8232 8.76242 5.80786 0.019208 0.0108 0.009031 +P 5.6663 5.6663 8.68909 0.007849 0.007849 0.004248 +P 2.94328 8.78978 8.76542 0.003853 0.003752 -0.010822 +P 8.78978 2.94328 8.76542 0.003752 0.003853 -0.010822 +P 8.78762 8.78762 2.9043 0.015108 0.015108 -0.008379 +P 2.96424 0.0265 0.00744 -0.000412 -0.015314 -0.002496 +P 0.0265 2.96424 0.00744 -0.015314 -0.000412 -0.002496 +P 0.02618 0.02618 2.95735 0.015118 0.015118 0.020525 +P 2.97042 0.01439 5.83108 0.016786 -0.006731 -0.016277 +P 0.01439 2.97042 5.83108 -0.006731 0.016786 -0.016277 +P 2.91202 5.86514 11.70702 0.030163 -0.017617 -0.013652 +P 11.66549 5.91749 2.86182 -0.030114 -0.001473 -0.017763 +P 5.86514 2.91202 11.70702 -0.017617 0.030163 -0.013652 +P 5.91749 11.66549 2.86182 -0.001473 -0.030114 -0.017763 +P 2.8986 5.85179 5.82405 -0.012356 -0.006901 0.001415 +P 5.85179 2.8986 5.82405 -0.006901 -0.012356 0.001415 +P 5.8463 5.8463 2.92028 -0.00987 -0.00987 -0.011387 +P 2.93247 2.93247 8.73482 -0.059904 -0.059904 -0.017793 +P 2.9605 8.76719 2.99261 -0.018842 0.000188 -0.007448 +P 8.76719 2.9605 2.99261 0.000188 -0.018842 -0.007448 +P 2.93796 2.93796 2.90572 -0.015153 -0.015153 0.031736 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65259287 stress="1.72302 6.90641 2.525 6.90641 1.72302 2.525 2.525 2.525 -1.7354" pbc="T T T" +In 10.67941 10.67941 10.41831 0.005472 0.005472 0.007606 +In 10.25916 7.2542 7.24991 0.004027 0.006009 -0.008854 +In 7.2542 10.25916 7.24991 0.006009 0.004027 -0.008854 +In 7.01866 7.01866 10.26903 0.001493 0.001493 0.028639 +In 1.51738 10.24248 7.27427 0.021782 -0.008512 -0.016008 +In 1.47412 7.36762 10.25459 0.02385 -0.009154 0.000705 +In 10.24248 1.51738 7.27427 -0.008512 0.021782 -0.016008 +In 10.20796 7.40716 1.33368 -0.007621 0.006363 -0.014159 +In 7.36762 1.47412 10.25459 -0.009154 0.02385 0.000705 +In 7.40716 10.20796 1.33368 0.006363 -0.007621 -0.014159 +In 10.24723 10.24723 4.37827 0.022399 0.022399 -0.022595 +In 10.24023 4.39495 10.24699 0.008386 0.000788 0.004352 +In 4.39495 10.24023 10.24699 0.000788 0.008386 0.004352 +In 7.31831 7.31831 4.35575 -0.002155 -0.002155 -0.009672 +In 7.31103 4.35877 7.27723 0.013266 0.010692 0.000385 +In 4.35877 7.31103 7.27723 0.010692 0.013266 0.000385 +In 1.54032 1.54032 10.27429 -0.027649 -0.027649 0.010179 +In 1.58368 10.29551 1.56647 -0.007135 -0.004758 0.022099 +In 10.29551 1.58368 1.56647 -0.004758 -0.007135 0.022099 +In 1.42336 7.3143 4.37686 0.0097 0.024432 -0.01775 +In 1.44963 4.42573 7.32625 0.006116 -0.011671 0.006683 +In 7.3143 1.42336 4.37686 0.024432 0.0097 -0.01775 +In 4.42573 1.44963 7.32625 -0.011671 0.006116 0.006683 +In 7.31711 4.36158 1.48391 0.010144 -0.013466 0.009061 +In 4.36158 7.31711 1.48391 -0.013466 0.010144 0.009061 +In 10.2673 4.43341 4.35718 0.000544 0.022477 0.012327 +In 4.43341 10.2673 4.35718 0.022477 0.000544 0.012327 +In 4.30873 4.30873 10.28542 0.019133 0.019133 -0.011831 +In 1.49246 1.49246 4.40153 0.004043 0.004043 0.040721 +In 1.45997 4.43028 1.48396 0.033349 0.006831 -0.013626 +In 4.43028 1.45997 1.48396 0.006831 0.033349 -0.013626 +In 4.38586 4.38586 4.38555 0.015031 0.015031 0.019724 +P 8.98251 8.98251 10.38057 -0.014096 -0.014096 0.016736 +P 8.32872 8.32872 8.47771 0.008938 0.008938 -0.015204 +P 0.16805 0.16805 8.65966 -0.023998 -0.023998 -0.014782 +P 0.16103 8.87968 0.08649 0.012203 0.001701 0.008273 +P 8.87968 0.16103 0.08649 0.001701 0.012203 0.008273 +P -0.00541 8.79398 5.86103 -0.01048 0.011424 -0.002045 +P -0.00212 5.88948 8.80922 0.004212 -0.011516 -0.000714 +P 8.79398 -0.00541 5.86103 0.011424 -0.01048 -0.002045 +P 8.73858 5.8142 11.69814 -0.002523 -0.029193 0.018719 +P 5.88948 -0.00212 8.80922 -0.011516 0.004212 -0.000714 +P 5.8142 8.73858 11.69814 -0.029193 -0.002523 0.018719 +P 8.76323 5.82711 5.80765 -0.000947 0.009213 0.015616 +P 5.82711 8.76323 5.80765 0.009213 -0.000947 0.015616 +P 5.67031 5.67031 8.68978 -0.006051 -0.006051 -0.011642 +P 2.94325 8.79109 8.7652 0.003913 -0.011255 -0.013698 +P 8.79109 2.94325 8.7652 -0.011255 0.003913 -0.013698 +P 8.78897 8.78897 2.90327 0.005292 0.005292 0.005062 +P 2.96531 0.02626 0.00957 -0.017342 -0.025703 -0.016987 +P 0.02626 2.96531 0.00957 -0.025703 -0.017342 -0.016987 +P 0.02818 0.02818 2.96011 0.004819 0.004819 0.005285 +P 2.97337 0.01198 5.83006 0.014064 0.007087 -0.005422 +P 0.01198 2.97337 5.83006 0.007087 0.014064 -0.005422 +P 2.91288 5.86426 11.70693 0.02256 0.00099 -0.003429 +P 11.66341 5.919 2.85865 -0.018366 -0.00774 0.010155 +P 5.86426 2.91288 11.70693 0.00099 0.02256 -0.003429 +P 5.919 11.66341 2.85865 -0.00774 -0.018366 0.010155 +P 2.89649 5.85309 5.82275 -0.010178 -0.020286 -0.001668 +P 5.85309 2.89649 5.82275 -0.020286 -0.010178 -0.001668 +P 5.8458 5.8458 2.92163 -0.008931 -0.008931 -0.031268 +P 2.92706 2.92706 8.73599 -0.020423 -0.020423 0.021549 +P 2.95928 8.7696 2.99464 -0.023009 -0.011203 -0.01783 +P 8.7696 2.95928 2.99464 -0.011203 -0.023009 -0.01783 +P 2.93773 2.93773 2.90782 -0.017387 -0.017387 0.00912 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65278495 stress="1.74878 6.88809 2.52725 6.88809 1.74878 2.52725 2.52725 2.52725 -1.80548" pbc="T T T" +In 10.6782 10.6782 10.41919 0.032701 0.032701 -0.007946 +In 10.25911 7.2549 7.25013 0.008302 0.003208 -0.010405 +In 7.2549 10.25911 7.25013 0.003208 0.008302 -0.010405 +In 7.01949 7.01949 10.26951 0.002696 0.002696 0.027221 +In 1.51735 10.242 7.27373 0.022594 -0.00518 -0.015785 +In 1.47402 7.36752 10.25441 0.025657 -0.009771 0.001335 +In 10.242 1.51735 7.27373 -0.00518 0.022594 -0.015785 +In 10.20782 7.40748 1.33401 -0.006891 0.00491 -0.016986 +In 7.36752 1.47402 10.25441 -0.009771 0.025657 0.001335 +In 7.40748 10.20782 1.33401 0.00491 -0.006891 -0.016986 +In 10.24719 10.24719 4.37801 0.025132 0.025132 -0.023375 +In 10.24031 4.395 10.24681 0.009991 0.001376 0.005887 +In 4.395 10.24031 10.24681 0.001376 0.009991 0.005887 +In 7.31837 7.31837 4.35523 -0.001749 -0.001749 -0.009241 +In 7.31119 4.35836 7.27633 0.013148 0.015048 0.005239 +In 4.35836 7.31119 7.27633 0.015048 0.013148 0.005239 +In 1.53889 1.53889 10.27461 -0.027523 -0.027523 0.010012 +In 1.58308 10.29512 1.56635 -0.006037 -0.00049 0.022891 +In 10.29512 1.58308 1.56635 -0.00049 -0.006037 0.022891 +In 1.42278 7.31489 4.37656 0.008248 0.020381 -0.017669 +In 1.45022 4.42552 7.32683 0.000317 -0.010517 0.002307 +In 7.31489 1.42278 4.37656 0.020381 0.008248 -0.017669 +In 4.42552 1.45022 7.32683 -0.010517 0.000317 0.002307 +In 7.31791 4.36109 1.48452 0.00567 -0.010359 0.005426 +In 4.36109 7.31791 1.48452 -0.010359 0.00567 0.005426 +In 10.26646 4.43423 4.35718 0.007245 0.02303 0.011697 +In 4.43423 10.26646 4.35718 0.02303 0.007245 0.011697 +In 4.30919 4.30919 10.28531 0.01453 0.01453 -0.021526 +In 1.49283 1.49283 4.4023 0.002779 0.002779 0.042756 +In 1.45976 4.43033 1.48415 0.036992 0.007052 -0.013352 +In 4.43033 1.45976 1.48415 0.007052 0.036992 -0.013352 +In 4.38555 4.38555 4.38546 0.017694 0.017694 0.02371 +P 8.98316 8.98316 10.38194 -0.046305 -0.046305 -0.015353 +P 8.32915 8.32915 8.47627 0.013842 0.013842 0.022925 +P 0.16694 0.16694 8.65887 -0.026553 -0.026553 -0.004025 +P 0.16047 8.87951 0.08627 0.018439 -0.000996 0.011627 +P 8.87951 0.16047 0.08627 -0.000996 0.018439 0.011627 +P -0.00594 8.79413 5.86082 -0.00781 0.01033 -0.002483 +P -0.00235 5.88978 8.80893 0.006232 -0.013501 -0.000136 +P 8.79413 -0.00594 5.86082 0.01033 -0.00781 -0.002483 +P 8.73922 5.8144 11.69846 -0.006785 -0.031975 0.018554 +P 5.88978 -0.00235 8.80893 -0.013501 0.006232 -0.000136 +P 5.8144 8.73922 11.69846 -0.031975 -0.006785 0.018554 +P 8.76342 5.82804 5.8076 -0.003798 0.006851 0.017245 +P 5.82804 8.76342 5.8076 0.006851 -0.003798 0.017245 +P 5.67126 5.67126 8.68994 -0.009337 -0.009337 -0.01547 +P 2.94324 8.7914 8.76515 0.003942 -0.014853 -0.01436 +P 8.7914 2.94324 8.76515 -0.014853 0.003942 -0.01436 +P 8.7893 8.7893 2.90302 0.00295 0.00295 0.008299 +P 2.96557 0.0262 0.01008 -0.021398 -0.028188 -0.020465 +P 0.0262 2.96557 0.01008 -0.028188 -0.021398 -0.020465 +P 0.02866 0.02866 2.96077 0.002394 0.002394 0.001642 +P 2.97407 0.0114 5.82981 0.013449 0.010395 -0.002819 +P 0.0114 2.97407 5.82981 0.010395 0.013449 -0.002819 +P 2.91308 5.86405 11.7069 0.02075 0.005418 -0.000976 +P 11.66291 5.91936 2.85789 -0.0155 -0.0093 0.016853 +P 5.86405 2.91308 11.7069 0.005418 0.02075 -0.000976 +P 5.91936 11.66291 2.85789 -0.0093 -0.0155 0.016853 +P 2.89599 5.8534 5.82244 -0.009692 -0.023515 -0.00242 +P 5.8534 2.89599 5.82244 -0.023515 -0.009692 -0.00242 +P 5.84569 5.84569 2.92195 -0.008734 -0.008734 -0.036037 +P 2.92576 2.92576 8.73627 -0.011096 -0.011096 0.030928 +P 2.95899 8.77018 2.99512 -0.024032 -0.01386 -0.020283 +P 8.77018 2.95899 2.99512 -0.01386 -0.024032 -0.020283 +P 2.93768 2.93768 2.90832 -0.017946 -0.017946 0.003637 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.71595017 stress="-0.45423 5.70063 3.19432 5.70063 -0.45423 3.19432 3.19432 3.19432 1.56499" pbc="T T T" +In 10.42948 10.42948 10.4642 0.038063 0.038063 0.013384 +In 10.32298 7.16994 7.14324 -0.046763 0.050412 0.010674 +In 7.16994 10.32298 7.14324 0.050412 -0.046763 0.010674 +In 7.22365 7.22365 10.3786 -0.036757 -0.036757 -0.033024 +In 1.44601 10.27375 7.35071 -0.024498 0.013064 -0.026243 +In 1.47046 7.35563 10.23578 -0.007165 -0.025819 0.019128 +In 10.27375 1.44601 7.35071 0.013064 -0.024498 -0.026243 +In 10.26043 7.32793 1.50622 0.012283 -0.025475 -0.027332 +In 7.35563 1.47046 10.23578 -0.025819 -0.007165 0.019128 +In 7.32793 10.26043 1.50622 -0.025475 0.012283 -0.027332 +In 10.24694 10.24694 4.38976 0.125195 0.125195 0.12104 +In 10.23777 4.39243 10.23992 0.102851 0.041814 0.102599 +In 4.39243 10.23777 10.23992 0.041814 0.102851 0.102599 +In 7.31895 7.31895 4.35641 0.01052 0.01052 0.222342 +In 7.31107 4.40325 7.31615 0.036423 0.00185 0.039856 +In 4.40325 7.31107 7.31615 0.00185 0.036423 0.039856 +In 1.58535 1.58535 10.26651 -0.051303 -0.051303 -0.007974 +In 1.52018 10.27596 1.50635 -0.057713 -0.003184 -0.060147 +In 10.27596 1.52018 1.50635 -0.003184 -0.057713 -0.060147 +In 1.50631 7.33197 4.34225 -0.091187 -0.091385 0.269547 +In 1.4722 4.40342 7.30601 -0.031848 0.047444 -0.045515 +In 7.33197 1.50631 4.34225 -0.091385 -0.091187 0.269547 +In 4.40342 1.4722 7.30601 0.047444 -0.031848 -0.045515 +In 7.32134 4.38032 1.48261 -0.096105 0.105955 -0.137398 +In 4.38032 7.32134 1.48261 0.105955 -0.096105 -0.137398 +In 10.26132 4.32968 4.30578 0.372751 0.319588 0.540476 +In 4.32968 10.26132 4.30578 0.319588 0.372751 0.540476 +In 4.34989 4.34989 10.23629 0.526833 0.526833 0.493145 +In 1.47398 1.47398 4.39248 0.126889 0.126889 0.109172 +In 1.47416 4.40406 1.45516 0.102028 0.161171 0.134141 +In 4.40406 1.47416 1.45516 0.161171 0.102028 0.134141 +In 4.39426 4.39426 4.38107 0.050224 0.050224 0.146403 +P 9.67641 9.67641 8.26169 -0.060589 -0.060589 -0.019958 +P 8.14747 8.14747 8.26373 0.047428 0.047428 -0.004673 +P 0.13924 0.13924 8.85079 -0.028457 -0.028457 -0.008217 +P 0.06344 8.78119 0.08421 -0.015097 0.020518 -0.010604 +P 8.78119 0.06344 0.08421 0.020518 -0.015097 -0.010604 +P 0.05163 8.78203 5.81023 0.008963 0.016847 0.024863 +P 0.00412 5.86405 8.79117 0.022329 -0.000742 0.007335 +P 8.78203 0.05163 5.81023 0.016847 0.008963 0.024863 +P 8.81076 5.8426 0.04845 -0.005314 0.019561 -0.000413 +P 5.86405 0.00412 8.79117 -0.000742 0.022329 0.007335 +P 5.8426 8.81076 0.04845 0.019561 -0.005314 -0.000413 +P 8.77362 5.76171 5.73705 0.008746 0.044961 0.061125 +P 5.76171 8.77362 5.73705 0.044961 0.008746 0.061125 +P 5.80214 5.80214 8.80033 0.081224 0.081224 0.019808 +P 2.93844 8.80284 8.77648 -0.01526 -0.113485 -0.094702 +P 8.80284 2.93844 8.77648 -0.113485 -0.01526 -0.094702 +P 8.79289 8.79289 2.95151 -0.018626 -0.018626 -0.171186 +P 2.96189 0.02977 0.01386 -0.070461 -0.135297 -0.135925 +P 0.02977 2.96189 0.01386 -0.135297 -0.070461 -0.135925 +P 0.02344 0.02344 2.94179 -0.109494 -0.109494 -0.033037 +P 2.92645 0.00247 5.85739 0.015595 -0.011664 -0.044986 +P 0.00247 2.92645 5.85739 -0.011664 0.015595 -0.044986 +P 2.92751 5.87133 11.69393 0.022692 -0.023401 0.036258 +P 0.02133 5.85525 2.94145 0.054129 -0.030599 -0.147641 +P 5.87133 2.92751 11.69393 -0.023401 0.022692 0.036258 +P 5.85525 0.02133 2.94145 -0.030599 0.054129 -0.147641 +P 2.93655 5.86611 5.84103 -0.036709 -0.011592 -0.021952 +P 5.86611 2.93655 5.84103 -0.011592 -0.036709 -0.021952 +P 5.85981 5.85981 2.92995 -0.088689 -0.088689 -0.162897 +P 3.0039 3.0039 8.75976 -0.548033 -0.548033 -0.437191 +P 2.96324 8.78823 2.94216 -0.388825 -0.173277 -0.577904 +P 8.78823 2.96324 2.94216 -0.173277 -0.388825 -0.577904 +P 2.94794 2.94794 2.92439 -0.13354 -0.13354 -0.077615 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86540332 stress="-0.68773 2.78028 1.24931 2.78028 -0.68773 1.24931 1.24931 1.24931 1.36385" pbc="T T T" +In 10.43034 10.43034 10.45701 -0.007937 -0.007937 0.000581 +In 10.31959 7.18841 7.16271 0.015893 -0.002188 -0.003232 +In 7.18841 10.31959 7.16271 -0.002188 0.015893 -0.003232 +In 7.22883 7.22883 10.37746 0.000211 0.000211 0.021301 +In 1.44723 10.27213 7.3513 0.006007 -0.000374 -0.006672 +In 1.47137 7.35028 10.23732 0.007433 -0.009507 0.007943 +In 10.27213 1.44723 7.3513 -0.000374 0.006007 -0.006672 +In 10.26135 7.3256 1.50047 0.002077 -0.004887 0.012963 +In 7.35028 1.47137 10.23732 -0.009507 0.007433 0.007943 +In 7.3256 10.26135 1.50047 -0.004887 0.002077 0.012963 +In 10.25722 10.25722 4.40129 -0.001748 -0.001748 0.002626 +In 10.24676 4.39461 10.24543 0.004969 -0.003055 0.004925 +In 4.39461 10.24676 10.24543 -0.003055 0.004969 0.004925 +In 7.31727 7.31727 4.37505 -0.001485 -0.001485 0.007769 +In 7.3154 4.4002 7.32283 0.004717 0.001594 -0.004747 +In 4.4002 7.3154 7.32283 0.001594 0.004717 -0.004747 +In 1.56575 1.56575 10.26384 -0.003306 -0.003306 0.004908 +In 1.49571 10.28183 1.48304 -0.007158 0.001006 -0.009936 +In 10.28183 1.49571 1.48304 0.001006 -0.007158 -0.009936 +In 1.50213 7.33322 4.36468 0.002182 -0.002253 -0.006884 +In 1.46704 4.4051 7.30596 -0.003953 0.001249 -0.00763 +In 7.33322 1.50213 4.36468 -0.002253 0.002182 -0.006884 +In 4.4051 1.46704 7.30596 0.001249 -0.003953 -0.00763 +In 7.31744 4.39231 1.46101 -0.003866 0.000177 -0.003621 +In 4.39231 7.31744 1.46101 0.000177 -0.003866 -0.003621 +In 10.27301 4.34488 4.34244 -0.008393 0.001526 -0.006962 +In 4.34488 10.27301 4.34244 0.001526 -0.008393 -0.006962 +In 4.38645 4.38645 10.24671 -0.001822 -0.001822 -0.006813 +In 1.48405 1.48405 4.40126 -0.002765 -0.002765 0.005601 +In 1.48273 4.41352 1.4648 -0.003768 0.007381 -0.000618 +In 4.41352 1.48273 1.4648 0.007381 -0.003768 -0.000618 +In 4.39354 4.39354 4.39258 0.006857 0.006857 0.004768 +P 9.67219 9.67219 8.26053 -0.017498 -0.017498 -0.022106 +P 8.14483 8.14483 8.26793 -0.002834 -0.002834 -0.008649 +P 0.12728 0.12728 8.84137 0.001159 0.001159 -0.00812 +P 0.05171 8.77808 0.06806 -0.002021 -0.009735 0.001735 +P 8.77808 0.05171 0.06806 -0.009735 -0.002021 0.001735 +P 0.04974 8.78607 5.82157 0.008591 -0.000303 -0.007434 +P 0.00477 5.86641 8.79202 0.00948 -0.008832 0.001022 +P 8.78607 0.04974 5.82157 -0.000303 0.008591 -0.007434 +P 8.81275 5.84996 0.03827 0.00735 -0.006659 0.012827 +P 5.86641 0.00477 8.79202 -0.008832 0.00948 0.001022 +P 5.84996 8.81275 0.03827 -0.006659 0.00735 0.012827 +P 8.77622 5.77311 5.75992 0.002308 0.004423 -0.000448 +P 5.77311 8.77622 5.75992 0.004423 0.002308 -0.000448 +P 5.82145 5.82145 8.79375 0.003602 0.003602 -0.003165 +P 2.93765 8.79509 8.77394 0.003811 -0.002587 0.000901 +P 8.79509 2.93765 8.77394 -0.002587 0.003811 0.000901 +P 8.79321 8.79321 2.94199 -0.004672 -0.004672 0.007501 +P 2.95652 0.02476 0.00393 -0.005189 0.003001 0.003707 +P 0.02476 2.95652 0.00393 0.003001 -0.005189 0.003707 +P 0.01889 0.01889 2.94352 -0.002788 -0.002788 -0.00652 +P 2.92356 0.00337 5.85991 0.008022 -0.001139 0.001056 +P 0.00337 2.92356 5.85991 -0.001139 0.008022 0.001056 +P 2.93021 5.86807 11.69297 0.005094 -0.00194 0.00666 +P 0.02556 5.85584 2.93431 0.002756 0.001908 0.006993 +P 5.86807 2.93021 11.69297 -0.00194 0.005094 0.00666 +P 5.85584 0.02556 2.93431 0.001908 0.002756 0.006993 +P 2.93579 5.86466 5.84651 -0.004355 0.004824 0.00192 +P 5.86466 2.93579 5.84651 0.004824 -0.004355 0.00192 +P 5.85153 5.85153 2.91793 0.004491 0.004491 -0.004067 +P 2.96956 2.96956 8.74683 -0.001198 -0.001198 -0.0003 +P 2.93555 8.78716 2.89346 0.001312 0.004461 -0.002507 +P 8.78716 2.93555 2.89346 0.004461 0.001312 -0.002507 +P 2.93803 2.93803 2.92163 0.000343 0.000343 0.000757 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86574203 stress="-0.67644 2.67592 1.21385 2.67592 -0.67644 1.21385 1.21385 1.21385 1.32957" pbc="T T T" +In 10.42977 10.42977 10.45622 -0.011088 -0.011088 -0.004824 +In 10.32063 7.18912 7.16402 0.017609 -0.004772 -0.008726 +In 7.18912 10.32063 7.16402 -0.004772 0.017609 -0.008726 +In 7.22912 7.22912 10.3791 0.003835 0.003835 0.012243 +In 1.448 10.27201 7.35105 0.005636 -0.002955 -0.006636 +In 1.47196 7.34911 10.23759 0.008678 -0.006107 0.008425 +In 10.27201 1.448 7.35105 -0.002955 0.005636 -0.006636 +In 10.26165 7.32528 1.50175 -0.001344 -0.004715 0.008707 +In 7.34911 1.47196 10.23759 -0.006107 0.008678 0.008425 +In 7.32528 10.26165 1.50175 -0.004715 -0.001344 0.008707 +In 10.25741 10.25741 4.40175 -0.006126 -0.006126 0.000176 +In 10.24799 4.39434 10.24579 -0.004868 -0.003598 0.001019 +In 4.39434 10.24799 10.24579 -0.003598 -0.004868 0.001019 +In 7.31713 7.31713 4.37641 -0.003279 -0.003279 -0.001933 +In 7.31616 4.40031 7.32306 0.000104 0.00069 -0.009368 +In 4.40031 7.31616 7.32306 0.00069 0.000104 -0.009368 +In 1.56475 1.56475 10.26372 -0.001278 -0.001278 0.001253 +In 1.4944 10.28148 1.48158 -0.007549 0.005756 -0.0102 +In 10.28148 1.4944 1.48158 0.005756 -0.007549 -0.0102 +In 1.50255 7.33413 4.36426 0.005519 -0.004972 -0.009344 +In 1.46705 4.40427 7.30678 -0.003014 0.007341 -0.015486 +In 7.33413 1.50255 4.36426 -0.004972 0.005519 -0.009344 +In 4.40427 1.46705 7.30678 0.007341 -0.003014 -0.015486 +In 7.31792 4.39207 1.46054 -0.005999 0.002949 -0.002289 +In 4.39207 7.31792 1.46054 0.002949 -0.005999 -0.002289 +In 10.27217 4.34438 4.34263 -0.014373 0.009582 -0.013302 +In 4.34438 10.27217 4.34263 0.009582 -0.014373 -0.013302 +In 4.38641 4.38641 10.24521 0.006392 0.006392 -0.008808 +In 1.48425 1.48425 4.40237 -0.007381 -0.007381 -0.001794 +In 1.48243 4.41471 1.46528 -0.00313 -0.002448 -0.005666 +In 4.41471 1.48243 1.46528 -0.002448 -0.00313 -0.005666 +In 4.39413 4.39413 4.39341 0.002744 0.002744 -0.001146 +P 9.6712 9.6712 8.25881 -0.007303 -0.007303 -0.012556 +P 8.14424 8.14424 8.26731 -0.015381 -0.015381 0.00244 +P 0.12661 0.12661 8.84058 0.003201 0.003201 -0.0092 +P 0.05118 8.77704 0.0673 -0.004884 -0.009367 0.000821 +P 8.77704 0.05118 0.0673 -0.009367 -0.004884 0.000821 +P 0.05059 8.78574 5.82107 0.004897 0.00569 -0.002423 +P 0.00537 5.86581 8.7925 0.008406 -0.006309 -0.000815 +P 8.78574 0.05059 5.82107 0.00569 0.004897 -0.002423 +P 8.81354 5.84949 0.03829 0.008762 -0.003065 0.015577 +P 5.86581 0.00537 8.7925 -0.006309 0.008406 -0.000815 +P 5.84949 8.81354 0.03829 -0.003065 0.008762 0.015577 +P 8.77681 5.77428 5.76053 0.004902 -0.002879 0.001236 +P 5.77428 8.77681 5.76053 -0.002879 0.004902 0.001236 +P 5.82274 5.82274 8.79353 -0.004035 -0.004035 -0.000209 +P 2.93777 8.79482 8.77457 0.003331 0.001579 0.001025 +P 8.79482 2.93777 8.77457 0.001579 0.003331 0.001025 +P 8.7927 8.7927 2.94241 -0.001034 -0.001034 0.010873 +P 2.95583 0.02449 0.00312 -0.000217 0.011174 0.01675 +P 0.02449 2.95583 0.00312 0.011174 -0.000217 0.01675 +P 0.01823 0.01823 2.94288 0.005276 0.005276 -0.000214 +P 2.9251 0.00226 5.85948 -0.005711 0.009155 0.007539 +P 0.00226 2.9251 5.85948 0.009155 -0.005711 0.007539 +P 2.93159 5.86735 11.69231 -0.00362 -0.000447 0.012338 +P 0.02552 5.85603 2.93569 0.002382 -0.000381 0.002837 +P 5.86735 2.93159 11.69231 -0.000447 -0.00362 0.012338 +P 5.85603 0.02552 2.93569 -0.000381 0.002382 0.002837 +P 2.93491 5.86495 5.84629 0.002895 0.005284 0.009304 +P 5.86495 2.93491 5.84629 0.005284 0.002895 0.009304 +P 5.85158 5.85158 2.91727 0.007144 0.007144 0.001614 +P 2.96929 2.96929 8.74741 -0.006251 -0.006251 -0.003366 +P 2.93471 8.78808 2.89167 0.006184 -0.000288 0.005652 +P 8.78808 2.93471 2.89167 -0.000288 0.006184 0.005652 +P 2.93793 2.93793 2.92177 0.003072 0.003072 0.001497 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86638365 stress="-0.69226 2.78323 1.21837 2.78323 -0.69226 1.21837 1.21837 1.21837 1.30406" pbc="T T T" +In 10.42851 10.42851 10.45534 -0.008715 -0.008715 -0.014969 +In 10.32272 7.18916 7.16409 0.010853 -0.002281 -0.00456 +In 7.18916 10.32272 7.16409 -0.002281 0.010853 -0.00456 +In 7.22962 7.22962 10.3811 0.003227 0.003227 0.007839 +In 1.44894 10.2717 7.35036 0.004053 -0.00099 -0.000692 +In 1.47304 7.3479 10.23845 0.006346 -0.001623 0.002707 +In 10.2717 1.44894 7.35036 -0.00099 0.004053 -0.000692 +In 10.26172 7.3247 1.50324 -0.001382 0.000113 0.008589 +In 7.3479 1.47304 10.23845 -0.001623 0.006346 0.002707 +In 7.3247 10.26172 1.50324 0.000113 -0.001382 0.008589 +In 10.25702 10.25702 4.40204 -0.001306 -0.001306 -0.001756 +In 10.24833 4.39388 10.24608 -0.001825 -0.00357 0.002105 +In 4.39388 10.24833 10.24608 -0.00357 -0.001825 0.002105 +In 7.31677 7.31677 4.37707 -0.001136 -0.001136 0.000982 +In 7.31663 4.40044 7.32242 0.000285 0.002462 -0.001554 +In 4.40044 7.31663 7.32242 0.002462 0.000285 -0.001554 +In 1.56404 1.56404 10.26375 4.0e-6 4.0e-6 -0.001739 +In 1.49299 10.28174 1.47986 -0.003215 -0.000206 -0.001635 +In 10.28174 1.49299 1.47986 -0.000206 -0.003215 -0.001635 +In 1.50326 7.33427 4.36324 0.00628 -0.002101 -0.002654 +In 1.46681 4.40438 7.306 0.003324 0.002535 -0.008183 +In 7.33427 1.50326 4.36324 -0.002101 0.00628 -0.002654 +In 4.40438 1.46681 7.306 0.002535 0.003324 -0.008183 +In 7.31771 4.39218 1.46006 -0.002157 0.001416 0.003992 +In 4.39218 7.31771 1.46006 0.001416 -0.002157 0.003992 +In 10.27048 4.34488 4.34164 -0.000644 0.003221 -0.002755 +In 4.34488 10.27048 4.34164 0.003221 -0.000644 -0.002755 +In 4.38691 4.38691 10.24357 0.000334 0.000334 -0.003681 +In 1.48375 1.48375 4.40289 -0.002215 -0.002215 -0.005167 +In 1.48199 4.41522 1.4651 0.002076 -0.006529 0.003384 +In 4.41522 1.48199 1.4651 -0.006529 0.002076 0.003384 +In 4.39471 4.39471 4.39381 0.000314 0.000314 -0.001541 +P 9.67001 9.67001 8.25674 -0.00926 -0.00926 -0.004404 +P 8.14261 8.14261 8.26713 -0.012952 -0.012952 -0.000883 +P 0.12646 0.12646 8.83934 -0.002656 -0.002656 -0.002643 +P 0.05046 8.77563 0.06691 -0.006676 -0.004944 -0.000901 +P 8.77563 0.05046 0.06691 -0.004944 -0.006676 -0.000901 +P 0.05151 8.78602 5.82056 0.005572 0.003053 -0.005152 +P 0.00642 5.86493 8.79273 0.004566 -0.00218 0.002415 +P 8.78602 0.05151 5.82056 0.003053 0.005572 -0.005152 +P 8.81475 5.84895 0.0396 0.003122 -0.000114 0.008464 +P 5.86493 0.00642 8.79273 -0.00218 0.004566 0.002415 +P 5.84895 8.81475 0.0396 -0.000114 0.003122 0.008464 +P 8.77757 5.77474 5.761 0.002413 0.001282 0.002894 +P 5.77474 8.77757 5.761 0.001282 0.002413 0.002894 +P 5.82319 5.82319 8.79338 0.001434 0.001434 -0.000689 +P 2.93812 8.79479 8.77504 0.000431 -0.000941 0.000602 +P 8.79479 2.93812 8.77504 -0.000941 0.000431 0.000602 +P 8.79231 8.79231 2.94356 -0.000245 -0.000245 0.005416 +P 2.9554 0.02525 0.00402 0.002541 0.005211 0.007717 +P 0.02525 2.9554 0.00402 0.005211 0.002541 0.007717 +P 0.01826 0.01826 2.94247 0.000493 0.000493 0.00393 +P 2.92556 0.00234 5.85984 -0.002308 0.000916 -0.005899 +P 0.00234 2.92556 5.85984 0.000916 -0.002308 -0.005899 +P 2.93212 5.86688 11.69293 -0.000868 -0.004045 0.007387 +P 0.02569 5.85612 2.93675 0.002955 -0.003552 -0.002395 +P 5.86688 2.93212 11.69293 -0.004045 -0.000868 0.007387 +P 5.85612 0.02569 2.93675 -0.003552 0.002955 -0.002395 +P 2.93461 5.86557 5.84693 0.007119 0.003232 0.001107 +P 5.86557 2.93461 5.84693 0.003232 0.007119 0.001107 +P 5.8522 5.8522 2.917 0.002927 0.002927 0.003922 +P 2.96862 2.96862 8.74748 -0.002978 -0.002978 -0.007251 +P 2.93472 8.78861 2.89106 0.000369 -0.003015 -0.005045 +P 8.78861 2.93472 2.89106 -0.003015 0.000369 -0.005045 +P 2.93812 2.93812 2.92198 0.002151 0.002151 0.002762 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86657045 stress="-0.70014 2.85425 1.22082 2.85425 -0.70014 1.22082 1.22082 1.22082 1.28908" pbc="T T T" +In 10.42764 10.42764 10.45474 -0.007231 -0.007231 -0.021968 +In 10.32416 7.18919 7.16414 0.006533 -0.000654 -0.001779 +In 7.18919 10.32416 7.16414 -0.000654 0.006533 -0.001779 +In 7.22996 7.22996 10.38248 0.002869 0.002869 0.004884 +In 1.44958 10.27148 7.34988 0.003101 0.000292 0.00328 +In 1.47378 7.34706 10.23904 0.004781 0.001509 -0.001138 +In 10.27148 1.44958 7.34988 0.000292 0.003101 0.00328 +In 10.26176 7.3243 1.50427 -0.001439 0.003391 0.008666 +In 7.34706 1.47378 10.23904 0.001509 0.004781 -0.001138 +In 7.3243 10.26176 1.50427 0.003391 -0.001439 0.008666 +In 10.25675 10.25675 4.40225 0.001876 0.001876 -0.003079 +In 10.24856 4.39356 10.24629 0.000248 -0.003672 0.002942 +In 4.39356 10.24856 10.24629 -0.003672 0.000248 0.002942 +In 7.31652 7.31652 4.37753 0.000265 0.000265 0.003032 +In 7.31695 4.40053 7.32199 0.000408 0.003719 0.003642 +In 4.40053 7.31695 7.32199 0.003719 0.000408 0.003642 +In 1.56355 1.56355 10.26377 0.00084 0.00084 -0.003751 +In 1.49202 10.28192 1.47868 -0.000278 -0.004232 0.004229 +In 10.28192 1.49202 1.47868 -0.004232 -0.000278 0.004229 +In 1.50376 7.33437 4.36253 0.006935 -0.000189 0.001807 +In 1.46664 4.40445 7.30546 0.007627 -0.000577 -0.003512 +In 7.33437 1.50376 4.36253 -0.000189 0.006935 0.001807 +In 4.40445 1.46664 7.30546 -0.000577 0.007627 -0.003512 +In 7.31757 4.39225 1.45973 0.000295 0.000437 0.00825 +In 4.39225 7.31757 1.45973 0.000437 0.000295 0.00825 +In 10.26931 4.34521 4.34096 0.008816 -0.000979 0.004418 +In 4.34521 10.26931 4.34096 -0.000979 0.008816 0.004418 +In 4.38725 4.38725 10.24244 -0.003805 -0.003805 -9.6e-5 +In 1.48341 1.48341 4.40325 0.00115 0.00115 -0.007372 +In 1.48169 4.41558 1.46497 0.005562 -0.009284 0.009549 +In 4.41558 1.48169 1.46497 -0.009284 0.005562 0.009549 +In 4.39511 4.39511 4.39408 -0.001306 -0.001306 -0.001804 +P 9.66918 9.66918 8.25531 -0.010624 -0.010624 0.001262 +P 8.14149 8.14149 8.267 -0.011308 -0.011308 -0.003057 +P 0.12637 0.12637 8.83849 -0.006651 -0.006651 0.0019 +P 0.04996 8.77466 0.06664 -0.00789 -0.001887 -0.002036 +P 8.77466 0.04996 0.06664 -0.001887 -0.00789 -0.002036 +P 0.05215 8.78621 5.82021 0.006026 0.001232 -0.006987 +P 0.00715 5.86432 8.79289 0.001926 0.000676 0.004626 +P 8.78621 0.05215 5.82021 0.001232 0.006026 -0.006987 +P 8.81558 5.84857 0.0405 -0.00078 0.00192 0.003616 +P 5.86432 0.00715 8.79289 0.000676 0.001926 0.004626 +P 5.84857 8.81558 0.0405 0.00192 -0.00078 0.003616 +P 8.7781 5.77507 5.76132 0.000694 0.004124 0.004047 +P 5.77507 8.7781 5.76132 0.004124 0.000694 0.004047 +P 5.8235 5.8235 8.79327 0.005166 0.005166 -0.001 +P 2.93836 8.79477 8.77536 -0.001553 -0.002659 0.000338 +P 8.79477 2.93836 8.77536 -0.002659 -0.001553 0.000338 +P 8.79204 8.79204 2.94436 0.000308 0.000308 0.001711 +P 2.9551 0.02577 0.00464 0.00443 0.001114 0.00155 +P 0.02577 2.9551 0.00464 0.001114 0.00443 0.00155 +P 0.01829 0.01829 2.94219 -0.002771 -0.002771 0.006792 +P 2.92588 0.0024 5.86009 -2.6e-5 -0.00472 -0.015083 +P 0.0024 2.92588 5.86009 -0.00472 -2.6e-5 -0.015083 +P 2.93249 5.86656 11.69335 0.001014 -0.006501 0.004014 +P 0.02581 5.85618 2.93749 0.003323 -0.00574 -0.005977 +P 5.86656 2.93249 11.69335 -0.006501 0.001014 0.004014 +P 5.85618 0.02581 2.93749 -0.00574 0.003323 -0.005977 +P 2.93441 5.86599 5.84737 0.010015 0.001827 -0.004498 +P 5.86599 2.93441 5.84737 0.001827 0.010015 -0.004498 +P 5.85263 5.85263 2.91681 2.4e-5 2.4e-5 0.005535 +P 2.96815 2.96815 8.74753 -0.000706 -0.000706 -0.009883 +P 2.93472 8.78898 2.89063 -0.003606 -0.004936 -0.012343 +P 8.78898 2.93472 2.89063 -0.004936 -0.003606 -0.012343 +P 2.93826 2.93826 2.92213 0.00153 0.00153 0.003655 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.8670142 stress="-0.718 2.82002 1.18733 2.82002 -0.718 1.18733 1.18733 1.18733 1.3007" pbc="T T T" +In 10.42626 10.42626 10.45219 -0.005839 -0.005839 -0.002416 +In 10.32591 7.18914 7.16401 0.00457 0.004245 0.002085 +In 7.18914 10.32591 7.16401 0.004245 0.00457 0.002085 +In 7.2305 7.2305 10.38404 0.00177 0.00177 0.003882 +In 1.45038 10.27133 7.3498 0.001109 0.002057 0.00092 +In 1.47481 7.34654 10.23941 0.0001 0.000536 0.003848 +In 10.27133 1.45038 7.3498 0.002057 0.001109 0.00092 +In 10.26167 7.3243 1.5059 0.000333 0.001588 0.002979 +In 7.34654 1.47481 10.23941 0.000536 0.0001 0.003848 +In 7.3243 10.26167 1.5059 0.001588 0.000333 0.002979 +In 10.25671 10.25671 4.40212 0.001823 0.001823 0.00088 +In 10.24877 4.39296 10.24673 1.5e-5 0.001016 0.003427 +In 4.39296 10.24877 10.24673 0.001016 1.5e-5 0.003427 +In 7.31635 7.31635 4.37817 0.001772 0.001772 0.004894 +In 7.31725 4.40095 7.32198 0.001192 0.005208 0.005732 +In 4.40095 7.31725 7.32198 0.005208 0.001192 0.005732 +In 1.56324 1.56324 10.26343 -0.001078 -0.001078 -0.003032 +In 1.49122 10.28167 1.47813 -0.003912 -0.003014 2.1e-5 +In 10.28167 1.49122 1.47813 -0.003014 -0.003912 2.1e-5 +In 1.5048 7.33443 4.36214 0.004161 -0.001737 -0.000569 +In 1.46723 4.40445 7.3047 0.001632 0.000144 -0.004524 +In 7.33443 1.5048 4.36214 -0.001737 0.004161 -0.000569 +In 4.40445 1.46723 7.3047 0.000144 0.001632 -0.004524 +In 7.31748 4.39235 1.46025 -0.002098 0.002522 0.002156 +In 4.39235 7.31748 1.46025 0.002522 -0.002098 0.002156 +In 10.26921 4.34539 4.34083 0.000815 -0.001682 -0.001225 +In 4.34539 10.26921 4.34083 -0.001682 0.000815 -0.001225 +In 4.38717 4.38717 10.24153 -0.002322 -0.002322 -0.000731 +In 1.48325 1.48325 4.40284 0.001305 0.001305 -0.005991 +In 1.48197 4.41498 1.46577 0.005766 -0.005844 0.005679 +In 4.41498 1.48197 1.46577 -0.005844 0.005766 0.005679 +In 4.39531 4.39531 4.39413 0.000669 0.000669 -0.001449 +P 9.66752 9.66752 8.25429 -0.017327 -0.017327 -0.011838 +P 8.13954 8.13954 8.26662 -0.007779 -0.007779 -0.006088 +P 0.12566 0.12566 8.83799 -0.002555 -0.002555 0.001145 +P 0.04882 8.77371 0.06623 -0.005472 0.004742 -0.004775 +P 8.77371 0.04882 0.06623 0.004742 -0.005472 -0.004775 +P 0.05322 8.78647 5.81928 0.00428 2.9e-5 -0.003878 +P 0.00791 5.8639 8.79345 0.001051 -0.000989 0.001428 +P 8.78647 0.05322 5.81928 2.9e-5 0.00428 -0.003878 +P 8.81617 5.84846 0.04155 -0.00255 0.001095 0.000923 +P 5.8639 0.00791 8.79345 -0.000989 0.001051 0.001428 +P 5.84846 8.81617 0.04155 0.001095 -0.00255 0.000923 +P 8.77858 5.77571 5.76196 0.002653 0.001585 0.001346 +P 5.77571 8.77858 5.76196 0.001585 0.002653 0.001346 +P 5.82423 5.82423 8.79309 0.001691 0.001691 0.006023 +P 2.9384 8.7945 8.77564 0.000773 -0.000916 -0.000274 +P 8.7945 2.9384 8.77564 -0.000916 0.000773 -0.000274 +P 8.79185 8.79185 2.94515 0.000173 0.000173 0.003659 +P 2.95528 0.02629 0.00527 -0.001876 -0.001048 -0.001657 +P 0.02629 2.95528 0.00527 -0.001048 -0.001876 -0.001657 +P 0.01804 0.01804 2.94261 -0.002018 -0.002018 -5.2e-5 +P 2.92613 0.002 5.85887 -0.001126 0.000493 -0.006025 +P 0.002 2.92613 5.85887 0.000493 -0.001126 -0.006025 +P 2.93288 5.86569 11.69407 0.002034 -0.004573 0.001318 +P 0.02622 5.85569 2.93751 0.00424 -0.001822 -0.001163 +P 5.86569 2.93288 11.69407 -0.004573 0.002034 0.001318 +P 5.85569 0.02622 2.93751 -0.001822 0.00424 -0.001163 +P 2.93519 5.8665 5.84729 0.008065 0.000507 -0.00442 +P 5.8665 2.93519 5.84729 0.000507 0.008065 -0.00442 +P 5.85297 5.85297 2.91719 -0.001746 -0.001746 0.006156 +P 2.96771 2.96771 8.74664 0.000468 0.000468 -0.005658 +P 2.93438 8.7888 2.88913 0.000479 0.000784 -0.001514 +P 8.7888 2.93438 2.88913 0.000784 0.000479 -0.001514 +P 2.93851 2.93851 2.92259 -0.000169 -0.000169 0.006942 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86723839 stress="-0.74297 2.77522 1.14249 2.77522 -0.74297 1.14249 1.14249 1.14249 1.31508" pbc="T T T" +In 10.42439 10.42439 10.44871 -0.003689 -0.003689 0.024406 +In 10.32832 7.18909 7.16384 0.001881 0.010866 0.007239 +In 7.18909 10.32832 7.16384 0.010866 0.001881 0.007239 +In 7.23124 7.23124 10.38617 0.000335 0.000335 0.002493 +In 1.45148 10.27113 7.3497 -0.001704 0.004543 -0.002121 +In 1.47623 7.34583 10.23991 -0.00618 -0.000793 0.010636 +In 10.27113 1.45148 7.3497 0.004543 -0.001704 -0.002121 +In 10.26153 7.3243 1.50813 0.002735 -0.000755 -0.004878 +In 7.34583 1.47623 10.23991 -0.000793 -0.00618 0.010636 +In 7.3243 10.26153 1.50813 -0.000755 0.002735 -0.004878 +In 10.25666 10.25666 4.40194 0.001806 0.001806 0.006187 +In 10.24906 4.39214 10.24733 -0.000378 0.007404 0.004067 +In 4.39214 10.24906 10.24733 0.007404 -0.000378 0.004067 +In 7.31611 7.31611 4.37906 0.003862 0.003862 0.007447 +In 7.31765 4.40152 7.32197 0.002192 0.0073 0.008736 +In 4.40152 7.31765 7.32197 0.0073 0.002192 0.008736 +In 1.56281 1.56281 10.26297 -0.00356 -0.00356 -0.002155 +In 1.49013 10.28132 1.47739 -0.00889 -0.001416 -0.005674 +In 10.28132 1.49013 1.47739 -0.001416 -0.00889 -0.005674 +In 1.50622 7.33451 4.36161 0.000295 -0.003876 -0.003638 +In 1.46803 4.40446 7.30366 -0.006352 0.001098 -0.005858 +In 7.33451 1.50622 4.36161 -0.003876 0.000295 -0.003638 +In 4.40446 1.46803 7.30366 0.001098 -0.006352 -0.005858 +In 7.31737 4.39248 1.46095 -0.00531 0.005364 -0.005849 +In 4.39248 7.31737 1.46095 0.005364 -0.00531 -0.005849 +In 10.26907 4.34563 4.34066 -0.009967 -0.002568 -0.008901 +In 4.34563 10.26907 4.34066 -0.002568 -0.009967 -0.008901 +In 4.38705 4.38705 10.24029 -0.000372 -0.000372 -0.001689 +In 1.48303 1.48303 4.40228 0.001644 0.001644 -0.004419 +In 1.48236 4.41417 1.46687 0.006197 -0.001346 0.000468 +In 4.41417 1.48236 1.46687 -0.001346 0.006197 0.000468 +In 4.39558 4.39558 4.3942 0.003196 0.003196 -0.001099 +P 9.66526 9.66526 8.2529 -0.026553 -0.026553 -0.029831 +P 8.13686 8.13686 8.26609 -0.002984 -0.002984 -0.010042 +P 0.1247 0.1247 8.83731 0.003014 0.003014 8.9e-5 +P 0.04727 8.77242 0.06568 -0.00217 0.013738 -0.008543 +P 8.77242 0.04727 0.06568 0.013738 -0.00217 -0.008543 +P 0.05468 8.78684 5.818 0.001891 -0.001637 0.000344 +P 0.00895 5.86332 8.79421 -0.000159 -0.003247 -0.002971 +P 8.78684 0.05468 5.818 -0.001637 0.001891 0.000344 +P 8.81697 5.8483 0.043 -0.004997 -1.9e-5 -0.002788 +P 5.86332 0.00895 8.79421 -0.003247 -0.000159 -0.002971 +P 5.8483 8.81697 0.043 -1.9e-5 -0.004997 -0.002788 +P 8.77924 5.77659 5.76283 0.005308 -0.001841 -0.00232 +P 5.77659 8.77924 5.76283 -0.001841 0.005308 -0.00232 +P 5.82523 5.82523 8.79285 -0.003066 -0.003066 0.01554 +P 2.93846 8.79413 8.77603 0.003926 0.001452 -0.00112 +P 8.79413 2.93846 8.77603 0.001452 0.003926 -0.00112 +P 8.7916 8.7916 2.94624 -1.5e-5 -1.5e-5 0.006271 +P 2.95553 0.027 0.00614 -0.010495 -0.004029 -0.006078 +P 0.027 2.95553 0.00614 -0.004029 -0.010495 -0.006078 +P 0.01772 0.01772 2.94318 -0.001007 -0.001007 -0.009408 +P 2.92647 0.00146 5.8572 -0.002643 0.007597 0.006283 +P 0.00146 2.92647 5.8572 0.007597 -0.002643 0.006283 +P 2.93341 5.8645 11.69505 0.00345 -0.001982 -0.002405 +P 0.02678 5.85501 2.93754 0.005478 0.003494 0.005408 +P 5.8645 2.93341 11.69505 -0.001982 0.00345 -0.002405 +P 5.85501 0.02678 2.93754 0.003494 0.005478 0.005408 +P 2.93626 5.86719 5.84719 0.005383 -0.001326 -0.00436 +P 5.86719 2.93626 5.84719 -0.001326 0.005383 -0.00436 +P 5.85343 5.85343 2.9177 -0.004179 -0.004179 0.006967 +P 2.96711 2.96711 8.74542 0.002058 0.002058 7.3e-5 +P 2.93392 8.78856 2.88709 0.005969 0.008545 0.013208 +P 8.78856 2.93392 2.88709 0.008545 0.005969 0.013208 +P 2.93885 2.93885 2.92322 -0.002511 -0.002511 0.011402 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86744577 stress="-0.73616 2.7638 1.12005 2.7638 -0.73616 1.12005 1.12005 1.12005 1.29178" pbc="T T T" +In 10.42352 10.42352 10.44798 -0.003521 -0.003521 0.013469 +In 10.32935 7.18937 7.16397 0.001295 0.009977 0.00692 +In 7.18937 10.32935 7.16397 0.009977 0.001295 0.00692 +In 7.23155 7.23155 10.3871 0.000328 0.000328 -0.000959 +In 1.45188 10.27118 7.3496 -0.002195 0.004578 -0.00247 +In 1.47664 7.34552 10.24041 -0.006858 -0.000795 0.009478 +In 10.27118 1.45188 7.3496 0.004578 -0.002195 -0.00247 +In 10.26156 7.32428 1.5089 0.003377 -0.001021 -0.0068 +In 7.34552 1.47664 10.24041 -0.000795 -0.006858 0.009478 +In 7.32428 10.26156 1.5089 -0.001021 0.003377 -0.0068 +In 10.25669 10.25669 4.40204 0.001919 0.001919 0.007402 +In 10.24916 4.39201 10.24769 -0.000565 0.007936 0.003028 +In 4.39201 10.24916 10.24769 0.007936 -0.000565 0.003028 +In 7.31612 7.31612 4.37963 0.003559 0.003559 0.007803 +In 7.31788 4.40196 7.32222 0.001733 0.007291 0.008338 +In 4.40196 7.31788 7.32222 0.007291 0.001733 0.008338 +In 1.56254 1.56254 10.26272 -0.002819 -0.002819 -0.002829 +In 1.48943 10.28114 1.47692 -0.007266 -0.00113 -0.005438 +In 10.28114 1.48943 1.47692 -0.00113 -0.007266 -0.005438 +In 1.50681 7.33444 4.36129 8.0e-5 -0.003337 -0.002906 +In 1.46818 4.40449 7.30307 -0.006374 0.001592 -0.005554 +In 7.33444 1.50681 4.36129 -0.003337 8.0e-5 -0.002906 +In 4.40449 1.46818 7.30307 0.001592 -0.006374 -0.005554 +In 7.31717 4.39269 1.46107 -0.005144 0.004575 -0.005943 +In 4.39269 7.31717 1.46107 0.004575 -0.005144 -0.005943 +In 10.26874 4.34566 4.34034 -0.00859 -0.002109 -0.007629 +In 4.34566 10.26874 4.34034 -0.002109 -0.00859 -0.007629 +In 4.387 4.387 10.23974 -0.000872 -0.000872 -0.001823 +In 1.48299 1.48299 4.40193 0.000317 0.000317 -0.002444 +In 1.48269 4.41381 1.46733 0.004389 -0.00093 -0.001944 +In 4.41381 1.48269 1.46733 -0.00093 0.004389 -0.001944 +In 4.39578 4.39578 4.3942 0.002882 0.002882 -0.000195 +P 9.66358 9.66358 8.2515 -0.016508 -0.016508 -0.02109 +P 8.13569 8.13569 8.2656 -0.011067 -0.011067 -0.008176 +P 0.12439 0.12439 8.83703 0.001032 0.001032 0.001137 +P 0.04657 8.77228 0.06521 -0.000767 0.011271 -0.006799 +P 8.77228 0.04657 0.06521 0.011271 -0.000767 -0.006799 +P 0.05533 8.78694 5.81749 0.00219 -0.001948 0.001117 +P 0.00937 5.86299 8.79444 -0.000503 -0.002363 -0.003167 +P 8.78694 0.05533 5.81749 -0.001948 0.00219 0.001117 +P 8.81716 5.84824 0.04351 -0.004343 0.000485 -0.002963 +P 5.86299 0.00937 8.79444 -0.002363 -0.000503 -0.003167 +P 5.84824 8.81716 0.04351 0.000485 -0.004343 -0.002963 +P 8.77966 5.77689 5.76312 0.006121 -0.001477 -0.001483 +P 5.77689 8.77966 5.76312 -0.001477 0.006121 -0.001483 +P 5.82555 5.82555 8.79319 -0.003628 -0.003628 0.016498 +P 2.9386 8.79402 8.77616 0.003261 0.002096 0.000263 +P 8.79402 2.9386 8.77616 0.002096 0.003261 0.000263 +P 8.7915 8.7915 2.94686 0.000468 0.000468 0.004877 +P 2.95534 0.02718 0.00633 -0.010649 -0.004159 -0.005762 +P 0.02718 2.95534 0.00633 -0.004159 -0.010649 -0.005762 +P 0.01755 0.01755 2.94315 -0.000667 -0.000667 -0.010343 +P 2.92653 0.00145 5.8567 -0.002199 0.007224 0.007322 +P 0.00145 2.92653 5.8567 0.007224 -0.002199 0.007322 +P 2.93372 5.86396 11.69538 0.00299 -0.000631 -0.00298 +P 0.02716 5.85484 2.9377 0.004432 0.004001 0.005251 +P 5.86396 2.93372 11.69538 -0.000631 0.00299 -0.00298 +P 5.85484 0.02716 2.9377 0.004001 0.004432 0.005251 +P 2.93685 5.86744 5.84703 0.003851 -0.000793 -0.002126 +P 5.86744 2.93685 5.84703 -0.000793 0.003851 -0.002126 +P 5.8535 5.8535 2.91811 -0.002854 -0.002854 0.005789 +P 2.96693 2.96693 8.74492 0.001787 0.001787 0.00163 +P 2.9339 8.78871 2.88662 0.005237 0.007915 0.011707 +P 8.78871 2.9339 2.88662 0.007915 0.005237 0.011707 +P 2.93892 2.93892 2.92379 -0.002107 -0.002107 0.010336 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86776274 stress="-0.71562 2.73145 1.05321 2.73145 -0.71562 1.05321 1.05321 1.05321 1.22194" pbc="T T T" +In 10.42092 10.42092 10.44579 -0.002563 -0.002563 -0.018915 +In 10.33244 7.19022 7.16437 -0.000626 0.007044 0.005796 +In 7.19022 10.33244 7.16437 0.007044 -0.000626 0.005796 +In 7.23248 7.23248 10.38991 0.000325 0.000325 -0.011547 +In 1.45307 10.27132 7.3493 -0.00394 0.004636 -0.003346 +In 1.47785 7.34458 10.24192 -0.008934 -0.000715 0.005733 +In 10.27132 1.45307 7.3493 0.004636 -0.00394 -0.003346 +In 10.26163 7.32422 1.51122 0.00529 -0.001807 -0.01298 +In 7.34458 1.47785 10.24192 -0.000715 -0.008934 0.005733 +In 7.32422 10.26163 1.51122 -0.001807 0.00529 -0.01298 +In 10.25678 10.25678 4.40235 0.00219 0.00219 0.010826 +In 10.24948 4.39164 10.24876 -0.001131 0.009442 -0.000253 +In 4.39164 10.24948 10.24876 0.009442 -0.001131 -0.000253 +In 7.31616 7.31616 4.38134 0.002609 0.002609 0.008743 +In 7.31856 4.40328 7.32295 0.000172 0.006969 0.006926 +In 4.40328 7.31856 7.32295 0.006969 0.000172 0.006926 +In 1.56172 1.56172 10.26198 -0.000537 -0.000537 -0.004747 +In 1.48734 10.28059 1.47553 -0.002202 -2.3e-5 -0.004577 +In 10.28059 1.48734 1.47553 -2.3e-5 -0.002202 -0.004577 +In 1.50858 7.33421 4.36033 -0.000898 -0.001623 -0.000485 +In 1.46862 4.40459 7.30131 -0.006419 0.003046 -0.004195 +In 7.33421 1.50858 4.36033 -0.001623 -0.000898 -0.000485 +In 4.40459 1.46862 7.30131 0.003046 -0.006419 -0.004195 +In 7.31658 4.3933 1.46144 -0.004369 0.001998 -0.006137 +In 4.3933 7.31658 1.46144 0.001998 -0.004369 -0.006137 +In 10.26773 4.34573 4.33938 -0.004384 -0.000527 -0.00371 +In 4.34573 10.26773 4.33938 -0.000527 -0.004384 -0.00371 +In 4.38682 4.38682 10.23808 -0.002287 -0.002287 -0.00201 +In 1.48285 1.48285 4.40087 -0.003751 -0.003751 0.003685 +In 1.48369 4.4127 1.46871 -0.001321 0.000642 -0.009481 +In 4.4127 1.48369 1.46871 0.000642 -0.001321 -0.009481 +In 4.39637 4.39637 4.39419 0.001898 0.001898 0.002636 +P 9.65857 9.65857 8.24727 0.013668 0.013668 0.004919 +P 8.13217 8.13217 8.2641 -0.035373 -0.035373 -0.002346 +P 0.12347 0.12347 8.83621 -0.004814 -0.004814 0.004221 +P 0.04448 8.77186 0.06381 0.003488 0.003923 -0.001526 +P 8.77186 0.04448 0.06381 0.003923 0.003488 -0.001526 +P 0.05728 8.78725 5.81596 0.00303 -0.002849 0.003501 +P 0.01062 5.86202 8.79512 -0.001584 0.000332 -0.00377 +P 8.78725 0.05728 5.81596 -0.002849 0.00303 0.003501 +P 8.81772 5.84804 0.04503 -0.002399 0.002033 -0.003564 +P 5.86202 0.01062 8.79512 0.000332 -0.001584 -0.00377 +P 5.84804 8.81772 0.04503 0.002033 -0.002399 -0.003564 +P 8.78091 5.77781 5.76399 0.008455 -0.00038 0.00099 +P 5.77781 8.78091 5.76399 -0.00038 0.008455 0.00099 +P 5.82651 5.82651 8.7942 -0.005346 -0.005346 0.019364 +P 2.939 8.7937 8.77655 0.001345 0.00404 0.004407 +P 8.7937 2.939 8.77655 0.00404 0.001345 0.004407 +P 8.79119 8.79119 2.94871 0.00193 0.00193 0.000678 +P 2.95475 0.0277 0.00688 -0.011146 -0.004557 -0.00485 +P 0.0277 2.95475 0.00688 -0.004557 -0.011146 -0.00485 +P 0.01706 0.01706 2.94305 0.000363 0.000363 -0.01321 +P 2.92672 0.00143 5.85519 -0.000864 0.00616 0.010537 +P 0.00143 2.92672 5.85519 0.00616 -0.000864 0.010537 +P 2.93466 5.86234 11.69637 0.001625 0.003472 -0.004693 +P 0.0283 5.85431 2.93819 0.001321 0.005594 0.004801 +P 5.86234 2.93466 11.69637 0.003472 0.001625 -0.004693 +P 5.85431 0.0283 2.93819 0.005594 0.001321 0.004801 +P 2.93861 5.86818 5.84653 -0.000791 0.000765 0.004516 +P 5.86818 2.93861 5.84653 0.000765 -0.000791 0.004516 +P 5.85372 5.85372 2.91932 0.001067 0.001067 0.002198 +P 2.96637 2.96637 8.74344 0.001017 0.001017 0.006345 +P 2.93385 8.78914 2.88524 0.003081 0.006058 0.007341 +P 8.78914 2.93385 2.88524 0.006058 0.003081 0.007341 +P 2.93913 2.93913 2.92552 -0.000869 -0.000869 0.007196 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86805426 stress="-0.74155 2.74378 1.03636 2.74378 -0.74155 1.03637 1.03636 1.03637 1.23996" pbc="T T T" +In 10.4199 10.4199 10.44418 -0.001777 -0.001777 -0.013544 +In 10.33348 7.19084 7.16477 -0.003262 0.007758 0.007012 +In 7.19084 10.33348 7.16477 0.007758 -0.003262 0.007012 +In 7.23282 7.23282 10.39037 -0.000751 -0.000751 -0.002342 +In 1.45331 10.27157 7.34905 -0.001818 0.002264 -0.001176 +In 1.47786 7.34422 10.2427 -0.006122 0.00039 0.000464 +In 10.27157 1.45331 7.34905 0.002264 -0.001818 -0.001176 +In 10.26189 7.32412 1.51143 0.00348 -6.2e-5 -0.00991 +In 7.34422 1.47786 10.2427 0.00039 -0.006122 0.000464 +In 7.32412 10.26189 1.51143 -6.2e-5 0.00348 -0.00991 +In 10.25691 10.25691 4.40295 0.002284 0.002284 0.007601 +In 10.24954 4.39193 10.24912 -0.000426 0.006233 -0.001076 +In 4.39193 10.24954 10.24912 0.006233 -0.000426 -0.001076 +In 7.31629 7.31629 4.38233 0.0026 0.0026 0.006641 +In 7.3188 4.40405 7.32351 0.000479 0.005021 0.006138 +In 4.40405 7.3188 7.32351 0.005021 0.000479 0.006138 +In 1.56141 1.56141 10.26151 5.3e-5 5.3e-5 -0.004912 +In 1.48652 10.2804 1.47484 0.001634 -0.000998 -0.00185 +In 10.2804 1.48652 1.47484 -0.000998 0.001634 -0.00185 +In 1.50915 7.33406 4.35997 0.001095 2.8e-5 0.001323 +In 1.46848 4.40476 7.30051 -0.001965 0.00257 -0.000244 +In 7.33406 1.50915 4.35997 2.8e-5 0.001095 0.001323 +In 4.40476 1.46848 7.30051 0.00257 -0.001965 -0.000244 +In 7.31617 4.39361 1.46129 -0.001403 -3.2e-5 -0.002469 +In 4.39361 7.31617 1.46129 -3.2e-5 -0.001403 -0.002469 +In 10.26718 4.34574 4.33888 0.002864 -0.000153 0.001192 +In 4.34574 10.26718 4.33888 -0.000153 0.002864 0.001192 +In 4.38666 4.38666 10.23741 -0.004583 -0.004583 0.001598 +In 1.48264 1.48264 4.40067 -0.004751 -0.004751 0.003768 +In 1.48397 4.41235 1.46875 -0.003414 -0.000732 -0.008409 +In 4.41235 1.48397 1.46875 -0.000732 -0.003414 -0.008409 +In 4.39667 4.39667 4.39431 0.000713 0.000713 0.003499 +P 9.65745 9.65745 8.24603 -0.004664 -0.004664 0.000657 +P 8.12936 8.12936 8.26348 -0.015923 -0.015923 -0.011543 +P 0.12293 0.12293 8.83611 -0.004596 -0.004596 0.001753 +P 0.04392 8.77189 0.06325 0.001677 0.002471 -0.001288 +P 8.77189 0.04392 0.06325 0.002471 0.001677 -0.001288 +P 0.05809 8.78722 5.81559 0.003363 -0.001926 0.0033 +P 0.01099 5.86169 8.79519 -0.001166 0.002108 -0.0023 +P 8.78722 0.05809 5.81559 -0.001926 0.003363 0.0033 +P 8.8178 5.84807 0.0454 -0.002416 0.003104 -0.003399 +P 5.86169 0.01099 8.79519 0.002108 -0.001166 -0.0023 +P 5.84807 8.8178 0.0454 0.003104 -0.002416 -0.003399 +P 8.78173 5.77812 5.76433 0.006321 0.001125 0.003921 +P 5.77812 8.78173 5.76433 0.001125 0.006321 0.003921 +P 5.82661 5.82661 8.79543 -0.004875 -0.004875 0.012378 +P 2.93921 8.79377 8.77688 -0.001379 0.003205 0.005015 +P 8.79377 2.93921 8.77688 0.003205 -0.001379 0.005015 +P 8.79117 8.79117 2.94938 0.002637 0.002637 -0.003007 +P 2.95404 0.02768 0.00685 -0.005829 -0.003835 -0.004694 +P 0.02768 2.95404 0.00685 -0.003835 -0.005829 -0.004694 +P 0.01691 0.01691 2.94242 -0.000321 -0.000321 -0.007735 +P 2.92675 0.0017 5.85514 0.00023 0.001658 0.005728 +P 0.0017 2.92675 5.85514 0.001658 0.00023 0.005728 +P 2.93506 5.86193 11.69651 -2.7e-5 0.003224 -0.004586 +P 0.02876 5.85438 2.93858 -0.000304 0.002996 0.000601 +P 5.86193 2.93506 11.69651 0.003224 -2.7e-5 -0.004586 +P 5.85438 0.02876 2.93858 0.002996 -0.000304 0.000601 +P 2.93918 5.86847 5.84657 -0.000714 0.002359 0.006501 +P 5.86847 2.93918 5.84657 0.002359 -0.000714 0.006501 +P 5.85384 5.85384 2.91984 0.003056 0.003056 0.001096 +P 2.96622 2.96622 8.74321 -0.000286 -0.000286 0.002198 +P 2.93397 8.78956 2.88509 0.000411 0.001363 3.4e-5 +P 8.78956 2.93397 2.88509 0.001363 0.000411 3.4e-5 +P 2.93916 2.93916 2.92645 -0.000262 -0.000262 0.002241 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86820151 stress="-0.78553 2.75923 1.01278 2.75923 -0.78553 1.01278 1.01278 1.01278 1.25538" pbc="T T T" +In 10.41851 10.41851 10.44197 -0.000654 -0.000654 -0.006195 +In 10.33491 7.19167 7.16531 -0.007008 0.008722 0.008691 +In 7.19167 10.33491 7.16531 0.008722 -0.007008 0.008691 +In 7.23328 7.23328 10.39098 -0.002196 -0.002196 0.010013 +In 1.45363 10.27192 7.3487 0.000804 -0.000949 0.001821 +In 1.47789 7.34373 10.24376 -0.002441 0.001942 -0.006762 +In 10.27192 1.45363 7.3487 -0.000949 0.000804 0.001821 +In 10.26225 7.32397 1.51173 0.001117 0.002299 -0.006056 +In 7.34373 1.47789 10.24376 0.001942 -0.002441 -0.006762 +In 7.32397 10.26225 1.51173 0.002299 0.001117 -0.006056 +In 10.25708 10.25708 4.40376 0.002445 0.002445 0.003255 +In 10.24962 4.39234 10.24962 0.000495 0.002051 -0.002292 +In 4.39234 10.24962 10.24962 0.002051 0.000495 -0.002292 +In 7.31647 7.31647 4.38368 0.002638 0.002638 0.003769 +In 7.31913 4.4051 7.32428 0.000819 0.002288 0.00508 +In 4.4051 7.31913 7.32428 0.002288 0.000819 0.00508 +In 1.56099 1.56099 10.26086 0.000894 0.000894 -0.005096 +In 1.4854 10.28014 1.4739 0.006966 -0.002255 0.00193 +In 10.28014 1.4854 1.4739 -0.002255 0.006966 0.00193 +In 1.50993 7.33385 4.35949 0.003662 0.002299 0.003883 +In 1.46829 4.405 7.29941 0.003986 0.001971 0.005293 +In 7.33385 1.50993 4.35949 0.002299 0.003662 0.003883 +In 4.405 1.46829 7.29941 0.001971 0.003986 0.005293 +In 7.31562 4.39402 1.46108 0.002578 -0.00276 0.002451 +In 4.39402 7.31562 1.46108 -0.00276 0.002578 0.002451 +In 10.26644 4.34574 4.33819 0.012752 0.000406 0.007897 +In 4.34574 10.26644 4.33819 0.000406 0.012752 0.007897 +In 4.38644 4.38644 10.23651 -0.007729 -0.007729 0.006723 +In 1.48235 1.48235 4.4004 -0.00614 -0.00614 0.004077 +In 1.48436 4.41186 1.46882 -0.006329 -0.002482 -0.007163 +In 4.41186 1.48436 1.46882 -0.002482 -0.006329 -0.007163 +In 4.39707 4.39707 4.39446 -0.000995 -0.000995 0.004772 +P 9.65592 9.65592 8.24434 -0.029343 -0.029343 -0.005215 +P 8.12551 8.12551 8.26263 0.010296 0.010296 -0.024133 +P 0.1222 0.1222 8.83598 -0.004344 -0.004344 -0.001608 +P 0.04315 8.77193 0.0625 -0.000807 0.000448 -0.000998 +P 8.77193 0.04315 0.0625 0.000448 -0.000807 -0.000998 +P 0.0592 8.78719 5.81508 0.003833 -0.000633 0.003025 +P 0.01148 5.86125 8.79528 -0.000601 0.004513 -0.000265 +P 8.78719 0.0592 5.81508 -0.000633 0.003833 0.003025 +P 8.81792 5.8481 0.0459 -0.002368 0.004561 -0.003202 +P 5.86125 0.01148 8.79528 0.004513 -0.000601 -0.000265 +P 5.8481 8.81792 0.0459 0.004561 -0.002368 -0.003202 +P 8.78284 5.77853 5.7648 0.003454 0.003206 0.007968 +P 5.77853 8.78284 5.7648 0.003206 0.003454 0.007968 +P 5.82673 5.82673 8.79711 -0.004208 -0.004208 0.00288 +P 2.93948 8.79386 8.77733 -0.005094 0.002079 0.005859 +P 8.79386 2.93948 8.77733 0.002079 -0.005094 0.005859 +P 8.79114 8.79114 2.9503 0.003608 0.003608 -0.008031 +P 2.95308 0.02765 0.00681 0.001453 -0.002821 -0.004464 +P 0.02765 2.95308 0.00681 -0.002821 0.001453 -0.004464 +P 0.0167 0.0167 2.94156 -0.001233 -0.001233 -0.000237 +P 2.92679 0.00207 5.85508 0.001701 -0.004467 -0.000799 +P 0.00207 2.92679 5.85508 -0.004467 0.001701 -0.000799 +P 2.9356 5.86138 11.69669 -0.002279 0.00288 -0.004427 +P 0.02938 5.85447 2.93911 -0.002515 -0.000549 -0.00514 +P 5.86138 2.9356 11.69669 0.00288 -0.002279 -0.004427 +P 5.85447 0.02938 2.93911 -0.000549 -0.002515 -0.00514 +P 2.93997 5.86886 5.84661 -0.000601 0.004562 0.009278 +P 5.86886 2.93997 5.84661 0.004562 -0.000601 0.009278 +P 5.85401 5.85401 2.92055 0.00582 0.00582 -0.000394 +P 2.96602 2.96602 8.7429 -0.002088 -0.002088 -0.003394 +P 2.93413 8.79014 2.88489 -0.003264 -0.004996 -0.009978 +P 8.79014 2.93413 2.88489 -0.004996 -0.003264 -0.009978 +P 2.9392 2.9392 2.92771 0.000601 0.000601 -0.004451 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.84252105 stress="-0.64958 3.25045 1.48533 3.25045 -0.64958 1.48533 1.48533 1.48533 1.19352" pbc="T T T" +In 10.43132 10.43132 10.46485 0.011046 0.011046 -0.027861 +In 10.32073 7.17237 7.14376 -0.008702 0.054645 0.045403 +In 7.17237 10.32073 7.14376 0.054645 -0.008702 0.045403 +In 7.22188 7.22188 10.37701 0.01285 0.01285 -0.012008 +In 1.44483 10.27438 7.34945 -0.008875 0.004995 -0.000224 +In 1.47011 7.35438 10.2367 -0.00459 -0.009278 0.015917 +In 10.27438 1.44483 7.34945 0.004995 -0.008875 -0.000224 +In 10.26103 7.32671 1.5049 0.009271 -0.009307 -0.036142 +In 7.35438 1.47011 10.2367 -0.009278 -0.00459 0.015917 +In 7.32671 10.26103 1.5049 -0.009307 0.009271 -0.036142 +In 10.25298 10.25298 4.3956 0.038045 0.038045 0.038498 +In 10.24273 4.39445 10.24487 0.023041 0.010024 0.02572 +In 4.39445 10.24273 10.24487 0.010024 0.023041 0.02572 +In 7.31946 7.31946 4.36714 -0.002375 -0.002375 0.059679 +In 7.31282 4.40334 7.31807 0.012912 -0.016439 0.023367 +In 4.40334 7.31282 7.31807 -0.016439 0.012912 0.023367 +In 1.58288 1.58288 10.26612 -0.075582 -0.075582 0.025707 +In 1.5174 10.27581 1.50345 -0.088627 0.041438 -0.081872 +In 10.27581 1.5174 1.50345 0.041438 -0.088627 -0.081872 +In 1.50191 7.32756 4.35526 -0.03758 -0.021227 0.090933 +In 1.47066 4.40571 7.30381 -0.045142 0.02511 -0.034403 +In 7.32756 1.50191 4.35526 -0.021227 -0.03758 0.090933 +In 4.40571 1.47066 7.30381 0.02511 -0.045142 -0.034403 +In 7.31671 4.38544 1.47599 -0.036946 0.052383 -0.095298 +In 4.38544 7.31671 1.47599 0.052383 -0.036946 -0.095298 +In 10.2793 4.3451 4.33185 0.023151 0.009359 0.090933 +In 4.3451 10.2793 4.33185 0.009359 0.023151 0.090933 +In 4.3753 4.3753 10.26008 0.050696 0.050696 0.00449 +In 1.4801 1.4801 4.39774 0.033242 0.033242 0.018221 +In 1.47908 4.41183 1.46163 0.030467 0.02323 0.022458 +In 4.41183 1.47908 1.46163 0.02323 0.030467 0.022458 +In 4.39668 4.39668 4.38814 -0.007301 -0.007301 0.035185 +P 9.67349 9.67349 8.26072 0.013038 0.013038 0.019052 +P 8.14976 8.14976 8.26351 -0.023626 -0.023626 0.021357 +P 0.13786 0.13786 8.85039 -0.041139 -0.041139 -0.03005 +P 0.06271 8.78218 0.0837 -0.031416 -0.008247 -0.040049 +P 8.78218 0.06271 0.0837 -0.008247 -0.031416 -0.040049 +P 0.05206 8.78284 5.81143 -0.01573 0.011059 0.044518 +P 0.0052 5.86401 8.79153 0.001025 0.009418 -0.012563 +P 8.78284 0.05206 5.81143 0.011059 -0.01573 0.044518 +P 8.81051 5.84355 0.04843 -0.007803 0.027332 -0.027972 +P 5.86401 0.0052 8.79153 0.009418 0.001025 -0.012563 +P 5.84355 8.81051 0.04843 0.027332 -0.007803 -0.027972 +P 8.77404 5.76387 5.74 -0.024056 0.043032 0.085827 +P 5.76387 8.77404 5.74 0.043032 -0.024056 0.085827 +P 5.80606 5.80606 8.80128 0.080426 0.080426 -0.055887 +P 2.9377 8.79737 8.77191 0.008606 -0.035401 -0.028353 +P 8.79737 2.9377 8.77191 -0.035401 0.008606 -0.028353 +P 8.792 8.792 2.94325 0.00285 0.00285 -0.032808 +P 2.95849 0.02324 0.0073 -0.017136 -0.008999 -0.027014 +P 0.02324 2.95849 0.0073 -0.008999 -0.017136 -0.027014 +P 0.01816 0.01816 2.9402 -0.01084 -0.01084 0.004071 +P 2.9272 0.00191 5.85522 -0.020304 0.023532 0.025422 +P 0.00191 2.9272 5.85522 0.023532 -0.020304 0.025422 +P 2.92861 5.8702 11.69568 -0.012432 0.014554 0.025761 +P 0.02395 5.85377 2.93433 0.029704 0.017316 -0.050402 +P 5.8702 2.92861 11.69568 0.014554 -0.012432 0.025761 +P 5.85377 0.02395 2.93433 0.017316 0.029704 -0.050402 +P 2.93478 5.86555 5.83997 0.007498 -0.008053 0.025984 +P 5.86555 2.93478 5.83997 -0.008053 0.007498 0.025984 +P 5.85554 5.85554 2.92209 -0.028933 -0.028933 -0.039814 +P 2.97747 2.97747 8.73867 -0.038156 -0.038156 0.018255 +P 2.94448 8.77987 2.91428 -0.042753 0.02764 -0.107097 +P 8.77987 2.94448 2.91428 0.02764 -0.042753 -0.107097 +P 2.94149 2.94149 2.92064 -0.035938 -0.035938 -0.007792 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86848029 stress="-0.77431 2.76025 0.98503 2.76025 -0.77431 0.98503 0.98503 0.98503 1.23141" pbc="T T T" +In 10.41735 10.41735 10.43985 -0.001871 -0.001871 -0.00435 +In 10.33568 7.19283 7.16623 -0.001328 0.004802 0.004225 +In 7.19283 10.33568 7.16623 0.004802 -0.001328 0.004225 +In 7.23353 7.23353 10.39203 -0.001179 -0.001179 0.001018 +In 1.45394 10.27216 7.34852 0.002643 -0.003227 0.003867 +In 1.47777 7.34344 10.24425 0.000107 0.002911 -0.008271 +In 10.27216 1.45394 7.34852 -0.003227 0.002643 0.003867 +In 10.2626 7.32399 1.51163 -0.001137 0.003372 -0.001368 +In 7.34344 1.47777 10.24425 0.002911 0.000107 -0.008271 +In 7.32399 10.2626 1.51163 0.003372 -0.001137 -0.001368 +In 10.25736 10.25736 4.4046 0.001111 0.001111 -0.000684 +In 10.24971 4.39278 10.24989 0.000204 -0.000213 -0.002461 +In 4.39278 10.24971 10.24989 -0.000213 0.000204 -0.002461 +In 7.31676 7.31676 4.38497 0.004245 0.004245 0.000375 +In 7.31944 4.40608 7.32519 0.00261 -0.000206 0.005586 +In 4.40608 7.31944 7.32519 -0.000206 0.00261 0.005586 +In 1.5607 1.5607 10.26006 -0.001167 -0.001167 -0.00387 +In 1.48487 10.27981 1.47325 0.006813 -0.001491 0.002498 +In 10.27981 1.48487 1.47325 -0.001491 0.006813 0.002498 +In 1.51076 7.33381 4.35931 0.003745 0.001775 0.003066 +In 1.46836 4.4053 7.29882 0.004929 0.001305 0.006729 +In 7.33381 1.51076 4.35931 0.001775 0.003745 0.003066 +In 4.4053 1.46836 7.29882 0.001305 0.004929 0.006729 +In 7.31532 4.39421 1.46105 0.002992 -0.002098 0.003191 +In 4.39421 7.31532 1.46105 -0.002098 0.002992 0.003191 +In 10.26653 4.34577 4.33807 0.010968 0.000928 0.006879 +In 4.34577 10.26653 4.33807 0.000928 0.010968 0.006879 +In 4.38584 4.38584 10.23614 -0.007556 -0.007556 0.008628 +In 1.48177 1.48177 4.4004 -0.004182 -0.004182 0.001558 +In 1.48433 4.41134 1.46848 -0.00565 -0.002372 -0.004174 +In 4.41134 1.48433 1.46848 -0.002372 -0.00565 -0.004174 +In 4.39733 4.39733 4.39485 -0.000983 -0.000983 0.004328 +P 9.65307 9.65307 8.24268 -0.018725 -0.018725 -0.00082 +P 8.12297 8.12297 8.26062 -0.00149 -0.00149 -0.010688 +P 0.12137 0.12137 8.83578 -0.002651 -0.002651 -0.004285 +P 0.04248 8.77199 0.06183 -0.001322 0.00022 -0.002246 +P 8.77199 0.04248 0.06183 0.00022 -0.001322 -0.002246 +P 0.06031 8.78713 5.81484 0.002183 0.000588 0.002091 +P 0.01185 5.86114 8.79534 -0.001465 0.005034 0.00078 +P 8.78713 0.06031 5.81484 0.000588 0.002183 0.002091 +P 8.81788 5.84838 0.04613 0.000214 0.002144 -0.001343 +P 5.86114 0.01185 8.79534 0.005034 -0.001465 0.00078 +P 5.84838 8.81788 0.04613 0.002144 0.000214 -0.001343 +P 8.78393 5.77904 5.76562 0.001268 0.002275 0.007623 +P 5.77904 8.78393 5.76562 0.002275 0.001268 0.007623 +P 5.8266 5.8266 8.79862 -0.003381 -0.003381 -0.001563 +P 2.93942 8.79405 8.77802 -0.004418 0.001045 0.003341 +P 8.79405 2.93942 8.77802 0.001045 -0.004418 0.003341 +P 8.79131 8.79131 2.9506 0.003585 0.003585 -0.007599 +P 2.95238 0.02747 0.00653 0.005229 -0.001426 -0.004896 +P 0.02747 2.95238 0.00653 -0.001426 0.005229 -0.004896 +P 0.01647 0.01647 2.94085 -0.00152 -0.00152 0.003782 +P 2.92691 0.00212 5.85498 0.001078 -0.004239 -0.001412 +P 0.00212 2.92691 5.85498 -0.004239 0.001078 -0.001412 +P 2.93592 5.86109 11.69659 -0.004733 0.002225 -0.002523 +P 0.02974 5.85452 2.93925 -0.001899 -0.00152 -0.007566 +P 5.86109 2.93592 11.69659 0.002225 -0.004733 -0.002523 +P 5.85452 0.02974 2.93925 -0.00152 -0.001899 -0.007566 +P 2.94057 5.86943 5.84716 0.000882 0.004715 0.008187 +P 5.86943 2.94057 5.84716 0.004715 0.000882 0.008187 +P 5.85447 5.85447 2.9211 0.005088 0.005088 0.000169 +P 2.96575 2.96575 8.74246 -0.003103 -0.003103 -0.006183 +P 2.93408 8.79033 2.88417 -0.001128 -0.005087 -0.007906 +P 8.79033 2.93408 2.88417 -0.005087 -0.001128 -0.007906 +P 2.93927 2.93927 2.92849 -0.000464 -0.000464 -0.007608 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86869358 stress="-0.75613 2.76346 0.9308 2.76346 -0.75613 0.9308 0.9308 0.9308 1.17983" pbc="T T T" +In 10.41509 10.41509 10.43571 -0.004318 -0.004318 -0.00083 +In 10.33717 7.19508 7.16802 0.009527 -0.002909 -0.00444 +In 7.19508 10.33717 7.16802 -0.002909 0.009527 -0.00444 +In 7.23402 7.23402 10.39408 0.000749 0.000749 -0.016492 +In 1.45453 10.27261 7.34816 0.006261 -0.007713 0.007903 +In 1.47754 7.34288 10.24521 0.004994 0.004842 -0.011366 +In 10.27261 1.45453 7.34816 -0.007713 0.006261 0.007903 +In 10.26328 7.32401 1.51145 -0.005505 0.005575 0.007412 +In 7.34288 1.47754 10.24521 0.004842 0.004994 -0.011366 +In 7.32401 10.26328 1.51145 0.005575 -0.005505 0.007412 +In 10.2579 10.2579 4.40623 -0.001306 -0.001306 -0.007857 +In 10.24989 4.39363 10.25043 -0.000368 -0.004726 -0.003014 +In 4.39363 10.24989 10.25043 -0.004726 -0.000368 -0.003014 +In 7.31733 7.31733 4.3875 0.007518 0.007518 -0.006109 +In 7.32005 4.40799 7.32695 0.006156 -0.005026 0.006771 +In 4.40799 7.32005 7.32695 -0.005026 0.006156 0.006771 +In 1.56013 1.56013 10.2585 -0.005315 -0.005315 -0.001872 +In 1.48385 10.27916 1.47198 0.006475 -0.000157 0.003423 +In 10.27916 1.48385 1.47198 -0.000157 0.006475 0.003423 +In 1.51238 7.33373 4.35896 0.0039 0.000834 0.001675 +In 1.46849 4.40588 7.29766 0.006941 0.000181 0.009535 +In 7.33373 1.51238 4.35896 0.000834 0.0039 0.001675 +In 4.40588 1.46849 7.29766 0.000181 0.006941 0.009535 +In 7.31473 4.39457 1.46099 0.003835 -0.000852 0.00471 +In 4.39457 7.31473 1.46099 -0.000852 0.003835 0.00471 +In 10.26672 4.34582 4.33784 0.007974 0.002007 0.005044 +In 4.34582 10.26672 4.33784 0.002007 0.007974 0.005044 +In 4.38466 4.38466 10.23543 -0.007355 -0.007355 0.012497 +In 1.48065 1.48065 4.40041 -0.000393 -0.000393 -0.003151 +In 1.48426 4.41031 1.46782 -0.004609 -0.002283 0.001297 +In 4.41031 1.48426 1.46782 -0.002283 -0.004609 0.001297 +In 4.39786 4.39786 4.39562 -0.000939 -0.000939 0.003825 +P 9.64751 9.64751 8.23945 0.001932 0.001932 0.007912 +P 8.11801 8.11801 8.25669 -0.024442 -0.024442 0.015595 +P 0.11975 0.11975 8.83541 0.000691 0.000691 -0.00955 +P 0.04117 8.77211 0.06053 -0.002389 -0.000225 -0.004725 +P 8.77211 0.04117 0.06053 -0.000225 -0.002389 -0.004725 +P 0.06247 8.78702 5.81436 -0.001006 0.002976 0.000249 +P 0.01257 5.86093 8.79546 -0.003137 0.006041 0.002826 +P 8.78702 0.06247 5.81436 0.002976 -0.001006 0.000249 +P 8.81781 5.84892 0.04658 0.00526 -0.002564 0.002287 +P 5.86093 0.01257 8.79546 0.006041 -0.003137 0.002826 +P 5.84892 8.81781 0.04658 -0.002564 0.00526 0.002287 +P 8.78606 5.78003 5.76722 -0.002979 0.000493 0.007024 +P 5.78003 8.78606 5.76722 0.000493 -0.002979 0.007024 +P 5.82635 5.82635 8.80157 -0.001777 -0.001777 -0.010206 +P 2.93931 8.79443 8.77936 -0.00315 -0.000968 -0.001546 +P 8.79443 2.93931 8.77936 -0.000968 -0.00315 -0.001546 +P 8.79165 8.79165 2.95119 0.003538 0.003538 -0.006775 +P 2.95102 0.02712 0.00599 0.012641 0.001307 -0.005723 +P 0.02712 2.95102 0.00599 0.001307 0.012641 -0.005723 +P 0.01601 0.01601 2.93946 -0.002087 -0.002087 0.011682 +P 2.92715 0.00222 5.85479 -0.000116 -0.003827 -0.002664 +P 0.00222 2.92715 5.85479 -0.003827 -0.000116 -0.002664 +P 2.93653 5.86053 11.6964 -0.009517 0.000917 0.00119 +P 0.03045 5.85461 2.93953 -0.000709 -0.003448 -0.012303 +P 5.86053 2.93653 11.6964 0.000917 -0.009517 0.00119 +P 5.85461 0.03045 2.93953 -0.003448 -0.000709 -0.012303 +P 2.94174 5.87055 5.84822 0.003774 0.005035 0.006112 +P 5.87055 2.94174 5.84822 0.005035 0.003774 0.006112 +P 5.85536 5.85536 2.92218 0.003693 0.003693 0.001271 +P 2.9652 2.9652 8.74161 -0.005107 -0.005107 -0.011648 +P 2.93399 8.79071 2.88278 0.002999 -0.005298 -0.00395 +P 8.79071 2.93399 2.88278 -0.005298 0.002999 -0.00395 +P 2.9394 2.9394 2.93 -0.002545 -0.002545 -0.013745 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86900638 stress="-0.78019 2.69945 0.87444 2.69945 -0.78019 0.87444 0.87444 0.87444 1.19383" pbc="T T T" +In 10.41359 10.41359 10.43337 -0.002462 -0.002462 0.004581 +In 10.33854 7.19617 7.16877 0.008224 -0.002509 -0.006183 +In 7.19617 10.33854 7.16877 -0.002509 0.008224 -0.006183 +In 7.23434 7.23434 10.39428 -0.002909 -0.002909 -0.003501 +In 1.45522 10.27242 7.34841 0.004958 -0.006001 0.003969 +In 1.4777 7.34285 10.2451 0.003385 0.003685 -0.006406 +In 10.27242 1.45522 7.34841 -0.006001 0.004958 0.003969 +In 10.26335 7.32434 1.51177 -0.003931 0.003565 0.005138 +In 7.34285 1.4777 10.2451 0.003685 0.003385 -0.006406 +In 7.32434 10.26335 1.51177 0.003565 -0.003931 0.005138 +In 10.25813 10.25813 4.40669 -0.002608 -0.002608 -0.006662 +In 10.24997 4.39384 10.25055 -0.001643 -0.002688 -0.002846 +In 4.39384 10.24997 10.25055 -0.002688 -0.001643 -0.002846 +In 7.31807 7.31807 4.38856 0.006563 0.006563 -0.005973 +In 7.32074 4.40876 7.32831 0.00532 -0.004406 0.00443 +In 4.40876 7.32074 7.32831 -0.004406 0.00532 0.00443 +In 1.55952 1.55952 10.25753 -0.005573 -0.005573 0.000644 +In 1.48365 10.27879 1.47146 0.003628 0.001951 0.001014 +In 10.27879 1.48365 1.47146 0.001951 0.003628 0.001014 +In 1.5135 7.33373 4.35886 0.000543 -0.00161 -0.000856 +In 1.46896 4.40621 7.29756 0.001539 0.001358 0.005831 +In 7.33373 1.5135 4.35886 -0.00161 0.000543 -0.000856 +In 4.40621 1.46896 7.29756 0.001358 0.001539 0.005831 +In 7.31462 4.39472 1.46122 0.000865 0.001577 0.000525 +In 4.39472 7.31462 1.46122 0.001577 0.000865 0.000525 +In 10.26728 4.34596 4.338 0.000565 0.003497 0.000774 +In 4.34596 10.26728 4.338 0.003497 0.000565 0.000774 +In 4.38359 4.38359 10.23574 -0.00422 -0.00422 0.008095 +In 1.48001 1.48001 4.40024 0.002949 0.002949 -0.003243 +In 1.48397 4.40961 1.46753 -0.002102 0.000124 0.001426 +In 4.40961 1.48397 1.46753 0.000124 -0.002102 0.001426 +In 4.3981 4.3981 4.39625 -0.000861 -0.000861 0.000965 +P 9.64454 9.64454 8.23811 -0.007132 -0.007132 0.004377 +P 8.11388 8.11388 8.25539 -0.011896 -0.011896 0.008181 +P 0.11889 0.11889 8.83466 -0.000206 -0.000206 -0.009141 +P 0.04031 8.77216 0.05954 0.000254 -2.0e-5 -0.0031 +P 8.77216 0.04031 0.05954 -2.0e-5 0.000254 -0.0031 +P 0.06361 8.78712 5.81411 -0.001125 0.003931 -0.002678 +P 0.01279 5.86115 8.79568 -0.00178 0.002231 0.002596 +P 8.78712 0.06361 5.81411 0.003931 -0.001125 -0.002678 +P 8.81807 5.84908 0.04696 0.003136 -0.002763 0.001575 +P 5.86115 0.01279 8.79568 0.002231 -0.00178 0.002596 +P 5.84908 8.81807 0.04696 -0.002763 0.003136 0.001575 +P 8.78707 5.78061 5.76851 -0.00279 0.000455 0.003265 +P 5.78061 8.78707 5.76851 0.000455 -0.00279 0.003265 +P 5.82611 5.82611 8.80263 -0.006412 -0.006412 -0.007819 +P 2.93907 8.79458 8.78002 0.001205 -0.000318 -0.002591 +P 8.79458 2.93907 8.78002 -0.000318 0.001205 -0.002591 +P 8.79204 8.79204 2.95114 0.002848 0.002848 -0.00142 +P 2.95097 0.027 0.00537 0.008063 0.002268 -0.004436 +P 0.027 2.95097 0.00537 0.002268 0.008063 -0.004436 +P 0.01563 0.01563 2.93936 -0.000748 -0.000748 0.007222 +P 2.92728 0.00206 5.85454 -0.000517 0.00087 0.001419 +P 0.00206 2.92728 5.85454 0.00087 -0.000517 0.001419 +P 2.93633 5.86027 11.69636 -0.008781 0.001869 0.003703 +P 0.03081 5.85447 2.939 0.000631 -0.000277 -0.006841 +P 5.86027 2.93633 11.69636 0.001869 -0.008781 0.003703 +P 5.85447 0.03081 2.939 -0.000277 0.000631 -0.006841 +P 2.94261 5.87145 5.84916 0.003236 0.002959 0.003185 +P 5.87145 2.94261 5.84916 0.002959 0.003236 0.003185 +P 5.85606 5.85606 2.92285 0.001315 0.001315 0.00238 +P 2.96462 2.96462 8.74048 -0.004306 -0.004306 -0.003723 +P 2.9341 8.79062 2.88179 0.005584 -0.000458 0.004421 +P 8.79062 2.9341 2.88179 -0.000458 0.005584 0.004421 +P 2.93933 2.93933 2.93006 -0.002103 -0.002103 -0.009628 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.869152 stress="-0.81224 2.62395 0.80752 2.62395 -0.81224 0.80752 0.80752 0.80752 1.20632" pbc="T T T" +In 10.4118 10.4118 10.43058 -0.000554 -0.000554 0.010609 +In 10.34017 7.19746 7.16965 0.006944 -0.001937 -0.008185 +In 7.19746 10.34017 7.16965 -0.001937 0.006944 -0.008185 +In 7.23471 7.23471 10.39453 -0.007142 -0.007142 0.012044 +In 1.45603 10.2722 7.34871 0.00369 -0.004062 -0.000645 +In 1.47789 7.3428 10.24497 0.001547 0.00224 -0.000546 +In 10.2722 1.45603 7.34871 -0.004062 0.00369 -0.000645 +In 10.26343 7.32473 1.51215 -0.001978 0.001323 0.00253 +In 7.3428 1.47789 10.24497 0.00224 0.001547 -0.000546 +In 7.32473 10.26343 1.51215 0.001323 -0.001978 0.00253 +In 10.2584 10.2584 4.40724 -0.004075 -0.004075 -0.005032 +In 10.25006 4.39409 10.2507 -0.003133 -0.000142 -0.00258 +In 4.39409 10.25006 10.2507 -0.000142 -0.003133 -0.00258 +In 7.31895 7.31895 4.38982 0.005641 0.005641 -0.005472 +In 7.32156 4.40968 7.32993 0.004457 -0.003536 0.001938 +In 4.40968 7.32156 7.32993 -0.003536 0.004457 0.001938 +In 1.55878 1.55878 10.25637 -0.006135 -0.006135 0.003257 +In 1.48341 10.27835 1.47085 4.6e-5 0.00428 -0.002173 +In 10.27835 1.48341 1.47085 0.00428 4.6e-5 -0.002173 +In 1.51484 7.33373 4.35875 -0.003209 -0.004538 -0.003876 +In 1.46952 4.40661 7.29744 -0.004699 0.002981 0.001239 +In 7.33373 1.51484 4.35875 -0.004538 -0.003209 -0.003876 +In 4.40661 1.46952 7.29744 0.002981 -0.004699 0.001239 +In 7.31449 4.3949 1.4615 -0.002845 0.004588 -0.004372 +In 4.3949 7.31449 1.4615 0.004588 -0.002845 -0.004372 +In 10.26794 4.34613 4.33818 -0.007907 0.005389 -0.004302 +In 4.34613 10.26794 4.33818 0.005389 -0.007907 -0.004302 +In 4.38231 4.38231 10.23611 -0.000778 -0.000778 0.002914 +In 1.47924 1.47924 4.40003 0.006747 0.006747 -0.003349 +In 1.48361 4.40878 1.46718 0.000747 0.002677 0.001439 +In 4.40878 1.48361 1.46718 0.002677 0.000747 0.001439 +In 4.39838 4.39838 4.39701 -0.000622 -0.000622 -0.00208 +P 9.641 9.641 8.23651 -0.017894 -0.017894 0.000209 +P 8.10895 8.10895 8.25384 0.002923 0.002923 -0.000644 +P 0.11786 0.11786 8.83376 -0.001266 -0.001266 -0.008629 +P 0.03929 8.77222 0.05836 0.003355 0.000228 -0.001186 +P 8.77222 0.03929 0.05836 0.000228 0.003355 -0.001186 +P 0.06496 8.78725 5.81381 -0.001281 0.00501 -0.006175 +P 0.01305 5.86142 8.79595 -0.000175 -0.002347 0.002285 +P 8.78725 0.06496 5.81381 0.00501 -0.001281 -0.006175 +P 8.81838 5.84926 0.04741 0.000583 -0.003046 0.000728 +P 5.86142 0.01305 8.79595 -0.002347 -0.000175 0.002285 +P 5.84926 8.81838 0.04741 -0.003046 0.000583 0.000728 +P 8.78828 5.7813 5.77004 -0.002575 0.00041 -0.001167 +P 5.7813 8.78828 5.77004 0.00041 -0.002575 -0.001167 +P 5.82582 5.82582 8.80389 -0.011973 -0.011973 -0.004973 +P 2.93879 8.79476 8.78081 0.006346 0.00043 -0.003848 +P 8.79476 2.93879 8.78081 0.00043 0.006346 -0.003848 +P 8.79251 8.79251 2.95107 0.002011 0.002011 0.004951 +P 2.95092 0.02685 0.00463 0.002594 0.003393 -0.002913 +P 0.02685 2.95092 0.00463 0.003393 0.002594 -0.002913 +P 0.01519 0.01519 2.93923 0.000816 0.000816 0.001913 +P 2.92743 0.00187 5.85423 -0.001015 0.006432 0.006252 +P 0.00187 2.92743 5.85423 0.006432 -0.001015 0.006252 +P 2.9361 5.85996 11.69632 -0.007927 0.002957 0.006685 +P 0.03123 5.8543 2.93835 0.002192 0.003448 -0.000357 +P 5.85996 2.9361 11.69632 0.002957 -0.007927 0.006685 +P 5.8543 0.03123 2.93835 0.003448 0.002192 -0.000357 +P 2.94363 5.87252 5.85027 0.002563 0.000466 -0.000301 +P 5.87252 2.94363 5.85027 0.000466 0.002563 -0.000301 +P 5.85689 5.85689 2.92365 -0.001529 -0.001529 0.003673 +P 2.96391 2.96391 8.73913 -0.003388 -0.003388 0.005689 +P 2.93424 8.79051 2.88061 0.008609 0.005263 0.014359 +P 8.79051 2.93424 2.88061 0.005263 0.008609 0.014359 +P 2.93925 2.93925 2.93014 -0.001619 -0.001619 -0.004732 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86939288 stress="-0.80335 2.63258 0.7781 2.63258 -0.80335 0.7781 0.7781 0.7781 1.18584" pbc="T T T" +In 10.41072 10.41072 10.42969 0.000575 0.000575 -0.0032 +In 10.34161 7.19808 7.16959 0.005172 -0.001948 -0.008152 +In 7.19808 10.34161 7.16959 -0.001948 0.005172 -0.008152 +In 7.23443 7.23443 10.39551 -0.009368 -0.009368 0.004253 +In 1.45677 10.27179 7.34884 0.000979 -0.000472 -0.004817 +In 1.47811 7.34293 10.24485 0.000392 0.000719 0.000825 +In 10.27179 1.45677 7.34884 -0.000472 0.000979 -0.004817 +In 10.26334 7.32505 1.51254 0.001219 -8.6e-5 -0.001141 +In 7.34293 1.47811 10.24485 0.000719 0.000392 0.000825 +In 7.32505 10.26334 1.51254 -8.6e-5 0.001219 -0.001141 +In 10.25827 10.25827 4.4072 -0.000168 -0.000168 -0.001737 +In 10.2499 4.39423 10.25061 -0.001344 0.001337 -0.000606 +In 4.39423 10.2499 10.25061 0.001337 -0.001344 -0.000606 +In 7.31986 7.31986 4.39017 0.000852 0.000852 -0.001234 +In 7.32235 4.40997 7.33101 -0.000409 0.000485 -0.002446 +In 4.40997 7.32235 7.33101 0.000485 -0.000409 -0.002446 +In 1.55793 1.55793 10.25592 -0.005236 -0.005236 -0.000112 +In 1.48327 10.27839 1.47034 0.00248 0.002379 0.000136 +In 10.27839 1.48327 1.47034 0.002379 0.00248 0.000136 +In 1.5154 7.33341 4.35841 -0.001926 -0.002333 -0.001924 +In 1.46951 4.40705 7.29745 -0.002043 0.001853 -0.000169 +In 7.33341 1.5154 4.35841 -0.002333 -0.001926 -0.001924 +In 4.40705 1.46951 7.29745 0.001853 -0.002043 -0.000169 +In 7.31421 4.39532 1.46136 -0.001922 0.001198 -0.000477 +In 4.39532 7.31421 1.46136 0.001198 -0.001922 -0.000477 +In 10.26777 4.3466 4.33799 -0.001627 0.005304 0.001414 +In 4.3466 10.26777 4.33799 0.005304 -0.001627 0.001414 +In 4.38151 4.38151 10.23654 -0.002419 -0.002419 0.003329 +In 1.47926 1.47926 4.39967 0.00519 0.00519 0.000263 +In 1.48346 4.40848 1.46707 -0.000176 0.002319 0.001266 +In 4.40848 1.48346 1.46707 0.002319 -0.000176 0.001266 +In 4.3985 4.3985 4.39731 -0.001638 -0.001638 -0.00218 +P 9.63767 9.63767 8.23558 -0.005501 -0.005501 0.009288 +P 8.10628 8.10628 8.2529 -0.006763 -0.006763 0.002791 +P 0.11718 0.11718 8.83263 -0.005043 -0.005043 -0.002595 +P 0.03893 8.77227 0.05759 0.004086 -0.001044 0.003069 +P 8.77227 0.03893 0.05759 -0.001044 0.004086 0.003069 +P 0.06567 8.78767 5.8132 0.001146 0.002388 -0.007363 +P 0.01319 5.86141 8.79626 8.0e-6 -0.000896 0.001476 +P 8.78767 0.06567 5.8132 0.002388 0.001146 -0.007363 +P 8.8186 5.84916 0.04773 0.000536 -0.001394 0.001207 +P 5.86141 0.01319 8.79626 -0.000896 8.0e-6 0.001476 +P 5.84916 8.8186 0.04773 -0.001394 0.000536 0.001207 +P 8.7888 5.78173 5.77085 -0.002329 0.00282 -0.002253 +P 5.78173 8.7888 5.77085 0.00282 -0.002329 -0.002253 +P 5.82481 5.82481 8.80428 -0.007459 -0.007459 -2.0e-6 +P 2.93906 8.7949 8.78099 0.004405 0.000332 -0.001254 +P 8.7949 2.93906 8.78099 0.000332 0.004405 -0.001254 +P 8.79292 8.79292 2.95138 0.000447 0.000447 0.002158 +P 2.95108 0.02701 0.00399 -5.8e-5 0.001014 -0.00027 +P 0.02701 2.95108 0.00399 0.001014 -5.8e-5 -0.00027 +P 0.01498 0.01498 2.93929 0.002038 0.002038 -0.001281 +P 2.92745 0.00221 5.85449 0.00267 0.003235 0.001389 +P 0.00221 2.92745 5.85449 0.003235 0.00267 0.001389 +P 2.9354 5.85999 11.69676 -0.001883 0.00259 0.003999 +P 0.03163 5.85444 2.93795 -0.000403 0.002774 0.002426 +P 5.85999 2.9354 11.69676 0.00259 -0.001883 0.003999 +P 5.85444 0.03163 2.93795 0.002774 -0.000403 0.002426 +P 2.94442 5.87318 5.85091 -0.000877 -0.00111 -0.002129 +P 5.87318 2.94442 5.85091 -0.00111 -0.000877 -0.002129 +P 5.85728 5.85728 2.92437 -0.000941 -0.000941 0.00181 +P 2.96327 2.96327 8.73874 -0.002406 -0.002406 0.009212 +P 2.93493 8.79081 2.88092 0.003622 0.003025 0.006121 +P 8.79081 2.93493 2.88092 0.003025 0.003622 0.006121 +P 2.93909 2.93909 2.92985 0.001633 0.001633 -0.001418 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86946049 stress="-0.79972 2.63689 0.75886 2.63689 -0.79972 0.75886 0.75886 0.75886 1.17145" pbc="T T T" +In 10.41004 10.41004 10.42914 0.000962 0.000962 -0.01189 +In 10.34251 7.19847 7.16956 0.004489 -0.001828 -0.008227 +In 7.19847 10.34251 7.16956 -0.001828 0.004489 -0.008227 +In 7.23426 7.23426 10.39613 -0.011009 -0.011009 -2.8e-5 +In 1.45723 10.27153 7.34892 -0.000405 0.001489 -0.007399 +In 1.47824 7.34301 10.24478 -0.000221 -0.000105 0.001613 +In 10.27153 1.45723 7.34892 0.001489 -0.000405 -0.007399 +In 10.26329 7.32526 1.51279 0.003072 -0.000785 -0.003193 +In 7.34301 1.47824 10.24478 -0.000105 -0.000221 0.001613 +In 7.32526 10.26329 1.51279 -0.000785 0.003072 -0.003193 +In 10.25819 10.25819 4.40718 0.002032 0.002032 8.6e-5 +In 10.2498 4.39431 10.25055 -0.000388 0.002216 0.000497 +In 4.39431 10.2498 10.25055 0.002216 -0.000388 0.000497 +In 7.32043 7.32043 4.3904 -0.001892 -0.001892 0.001381 +In 7.32284 4.41015 7.33169 -0.003106 0.003056 -0.004782 +In 4.41015 7.32284 7.33169 0.003056 -0.003106 -0.004782 +In 1.55739 1.55739 10.25563 -0.004903 -0.004903 -0.002154 +In 1.48318 10.27842 1.47002 0.003969 0.001324 0.001407 +In 10.27842 1.48318 1.47002 0.001324 0.003969 0.001407 +In 1.51574 7.33322 4.3582 -0.00084 -0.001208 -0.00097 +In 1.46951 4.40732 7.29746 -0.000543 0.001423 -0.000973 +In 7.33322 1.51574 4.3582 -0.001208 -0.00084 -0.00097 +In 4.40732 1.46951 7.29746 0.001423 -0.000543 -0.000973 +In 7.31404 4.39559 1.46127 -0.001573 -0.000586 0.001734 +In 4.39559 7.31404 1.46127 -0.000586 -0.001573 0.001734 +In 10.26767 4.3469 4.33787 0.001941 0.005595 0.004757 +In 4.3469 10.26767 4.33787 0.005595 0.001941 0.004757 +In 4.38101 4.38101 10.2368 -0.00383 -0.00383 0.003836 +In 1.47928 1.47928 4.39945 0.004326 0.004326 0.002169 +In 1.48336 4.40829 1.46701 -0.000841 0.001932 0.001146 +In 4.40829 1.48336 1.46701 0.001932 -0.000841 0.001146 +In 4.39858 4.39858 4.3975 -0.002131 -0.002131 -0.001968 +P 9.63559 9.63559 8.23501 0.00217 0.00217 0.014918 +P 8.1046 8.1046 8.2523 -0.012832 -0.012832 0.004976 +P 0.11675 0.11675 8.83193 -0.007426 -0.007426 0.001138 +P 0.0387 8.7723 0.05711 0.00453 -0.001832 0.005724 +P 8.7723 0.0387 0.05711 -0.001832 0.00453 0.005724 +P 0.06611 8.78793 5.81282 0.002669 0.000758 -0.008121 +P 0.01328 5.8614 8.79646 0.000123 -2.5e-5 0.00097 +P 8.78793 0.06611 5.81282 0.000758 0.002669 -0.008121 +P 8.81873 5.84909 0.04793 0.000487 -0.000378 0.001521 +P 5.8614 0.01328 8.79646 -2.5e-5 0.000123 0.00097 +P 5.84909 8.81873 0.04793 -0.000378 0.000487 0.001521 +P 8.78913 5.782 5.77136 -0.002166 0.004324 -0.00291 +P 5.782 8.78913 5.77136 0.004324 -0.002166 -0.00291 +P 5.82419 5.82419 8.80452 -0.004694 -0.004694 0.003115 +P 2.93924 8.79498 8.78111 0.003187 0.000273 0.000386 +P 8.79498 2.93924 8.78111 0.000273 0.003187 0.000386 +P 8.79318 8.79318 2.95157 -0.000527 -0.000527 0.000431 +P 2.95117 0.0271 0.00359 -0.001742 -0.000465 0.001384 +P 0.0271 2.95117 0.00359 -0.000465 -0.001742 0.001384 +P 0.01486 0.01486 2.93933 0.002797 0.002797 -0.003287 +P 2.92746 0.00243 5.85466 0.004956 0.001263 -0.001611 +P 0.00243 2.92746 5.85466 0.001263 0.004956 -0.001611 +P 2.93497 5.86 11.69704 0.001884 0.00237 0.002355 +P 0.03188 5.85453 2.9377 -0.002014 0.002363 0.004181 +P 5.86 2.93497 11.69704 0.00237 0.001884 0.002355 +P 5.85453 0.03188 2.9377 0.002363 -0.002014 0.004181 +P 2.94491 5.8736 5.8513 -0.003019 -0.002094 -0.003254 +P 5.8736 2.94491 5.8513 -0.002094 -0.003019 -0.003254 +P 5.85752 5.85752 2.92482 -0.000578 -0.000578 0.00068 +P 2.96286 2.96286 8.73849 -0.001828 -0.001828 0.011423 +P 2.93536 8.791 2.88111 0.000522 0.001643 0.001007 +P 8.791 2.93536 2.88111 0.001643 0.000522 0.001007 +P 2.93899 2.93899 2.92967 0.003667 0.003667 0.000689 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86965381 stress="-0.82205 2.67005 0.74752 2.67005 -0.82205 0.74752 0.74752 0.74752 1.19669" pbc="T T T" +In 10.40949 10.40949 10.42769 0.000154 0.000154 0.006978 +In 10.3437 7.19869 7.16888 0.000392 0.003812 -0.002419 +In 7.19869 10.3437 7.16888 0.003812 0.000392 -0.002419 +In 7.23323 7.23323 10.39669 -0.009472 -0.009472 0.001877 +In 1.45762 10.27141 7.34841 -4.7e-5 0.001354 -0.006225 +In 1.47835 7.34308 10.24484 0.000352 0.000169 0.001407 +In 10.27141 1.45762 7.34841 0.001354 -4.7e-5 -0.006225 +In 10.26348 7.32538 1.51277 0.001858 6.6e-5 -0.002634 +In 7.34308 1.47835 10.24484 0.000169 0.000352 0.001407 +In 7.32538 10.26348 1.51277 6.6e-5 0.001858 -0.002634 +In 10.25828 10.25828 4.40717 0.003671 0.003671 -0.002664 +In 10.24967 4.39456 10.25054 0.000802 0.001563 0.002168 +In 4.39456 10.24967 10.25054 0.001563 0.000802 0.002168 +In 7.32081 7.32081 4.39071 -0.00275 -0.00275 -0.000942 +In 7.32306 4.41056 7.33194 -0.004555 0.003014 -0.004903 +In 4.41056 7.32306 7.33194 0.003014 -0.004555 -0.004903 +In 1.55651 1.55651 10.2552 -0.005333 -0.005333 -0.001475 +In 1.48342 10.27854 1.46984 0.004025 -0.000282 0.00297 +In 10.27854 1.48342 1.46984 -0.000282 0.004025 0.00297 +In 1.516 7.33294 4.35792 0.002478 0.001212 -0.002015 +In 1.46946 4.40769 7.29739 0.00309 -0.000933 0.002804 +In 7.33294 1.516 4.35792 0.001212 0.002478 -0.002015 +In 4.40769 1.46946 7.29739 -0.000933 0.00309 0.002804 +In 7.31376 4.39579 1.46132 0.001651 -0.001701 0.004479 +In 4.39579 7.31376 1.46132 -0.001701 0.001651 0.004479 +In 10.26773 4.34762 4.33813 0.002049 0.00305 0.004348 +In 4.34762 10.26773 4.33813 0.00305 0.002049 0.004348 +In 4.38025 4.38025 10.23735 -0.003633 -0.003633 0.006376 +In 1.47963 1.47963 4.39941 0.002199 0.002199 0.001374 +In 1.48321 4.40827 1.46704 -0.001618 0.001603 0.001266 +In 4.40827 1.48321 1.46704 0.001603 -0.001618 0.001266 +In 4.39848 4.39848 4.39752 -0.000792 -0.000792 -0.000845 +P 9.63384 9.63384 8.23565 -0.012276 -0.012276 0.000896 +P 8.10205 8.10205 8.25215 -0.001125 -0.001125 -3.6e-5 +P 0.11576 0.11576 8.83137 -0.003626 -0.003626 -0.00239 +P 0.03885 8.77219 0.05711 0.002023 0.003269 0.00275 +P 8.77219 0.03885 0.05711 0.003269 0.002023 0.00275 +P 0.06673 8.78824 5.81183 0.002771 -0.000393 -0.004844 +P 0.01337 5.86139 8.79672 0.000348 0.001866 -0.001327 +P 8.78824 0.06673 5.81183 -0.000393 0.002771 -0.004844 +P 8.8189 5.849 0.04823 -0.001661 0.000421 0.001522 +P 5.86139 0.01337 8.79672 0.001866 0.000348 -0.001327 +P 5.849 8.8189 0.04823 0.000421 -0.001661 0.001522 +P 8.78926 5.78259 5.7716 -0.001664 0.00361 -0.000858 +P 5.78259 8.78926 5.7716 0.00361 -0.001664 -0.000858 +P 5.82323 5.82323 8.80499 -0.004199 -0.004199 0.00192 +P 2.93965 8.79508 8.78125 -6.6e-5 -0.000137 -0.001233 +P 8.79508 2.93965 8.78125 -0.000137 -6.6e-5 -0.001233 +P 8.79338 8.79338 2.95178 -0.001121 -0.001121 -0.002384 +P 2.95112 0.02715 0.00333 -0.000768 -0.000862 0.001284 +P 0.02715 2.95112 0.00333 -0.000862 -0.000768 0.001284 +P 0.01496 0.01496 2.9391 0.003968 0.003968 -0.001495 +P 2.92786 0.00272 5.85468 0.004357 0.000193 -0.003061 +P 0.00272 2.92786 5.85468 0.000193 0.004357 -0.003061 +P 2.93472 5.8602 11.69748 0.003512 0.000396 0.000136 +P 0.03195 5.85479 2.9378 -0.002258 0.00035 0.002569 +P 5.8602 2.93472 11.69748 0.000396 0.003512 0.000136 +P 5.85479 0.03195 2.9378 0.00035 -0.002258 0.002569 +P 2.94512 5.87382 5.85141 -0.002512 -0.002169 -0.002812 +P 5.87382 2.94512 5.85141 -0.002169 -0.002512 -0.002812 +P 5.85769 5.85769 2.9253 -0.000498 -0.000498 0.000359 +P 2.96234 2.96234 8.73917 -0.002203 -0.002203 0.00341 +P 2.93579 8.79131 2.88137 -9.1e-5 0.000198 -0.000873 +P 8.79131 2.93579 2.88137 0.000198 -9.1e-5 -0.000873 +P 2.93918 2.93918 2.92956 0.002901 0.002901 4.4e-5 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86973562 stress="-0.8461 2.70755 0.73412 2.70755 -0.8461 0.73412 0.73412 0.73412 1.22985" pbc="T T T" +In 10.40881 10.40881 10.42589 -0.000568 -0.000568 0.030911 +In 10.34517 7.19895 7.16804 -0.005185 0.010681 0.005112 +In 7.19895 10.34517 7.16804 0.010681 -0.005185 0.005112 +In 7.23195 7.23195 10.39739 -0.006903 -0.006903 0.003902 +In 1.45811 10.27126 7.34778 6.5e-5 0.001327 -0.004293 +In 1.47848 7.34316 10.24491 0.000957 0.000482 0.001008 +In 10.27126 1.45811 7.34778 0.001327 6.5e-5 -0.004293 +In 10.26371 7.32553 1.51275 0.000203 0.00108 -0.001953 +In 7.34316 1.47848 10.24491 0.000482 0.000957 0.001008 +In 7.32553 10.26371 1.51275 0.00108 0.000203 -0.001953 +In 10.25839 10.25839 4.40716 0.005593 0.005593 -0.006101 +In 10.24951 4.39488 10.25052 0.002381 0.000568 0.004212 +In 4.39488 10.24951 10.25052 0.000568 0.002381 0.004212 +In 7.32127 7.32127 4.3911 -0.00403 -0.00403 -0.004149 +In 7.32332 4.41107 7.33225 -0.006462 0.002599 -0.005231 +In 4.41107 7.32332 7.33225 0.002599 -0.006462 -0.005231 +In 1.55541 1.55541 10.25467 -0.005402 -0.005402 -0.000438 +In 1.48371 10.2787 1.46961 0.00387 -0.002375 0.00505 +In 10.2787 1.48371 1.46961 -0.002375 0.00387 0.00505 +In 1.51631 7.33259 4.35758 0.006437 0.004464 -0.003141 +In 1.46941 4.40814 7.29731 0.007642 -0.004129 0.007564 +In 7.33259 1.51631 4.35758 0.004464 0.006437 -0.003141 +In 4.40814 1.46941 7.29731 -0.004129 0.007642 0.007564 +In 7.3134 4.39604 1.46139 0.005958 -0.003272 0.007799 +In 4.39604 7.3134 1.46139 -0.003272 0.005958 0.007799 +In 10.2678 4.3485 4.33846 0.00215 -0.000467 0.003653 +In 4.3485 10.2678 4.33846 -0.000467 0.00215 0.003653 +In 4.3793 4.3793 10.23802 -0.002973 -0.002973 0.009174 +In 1.48007 1.48007 4.39937 -0.000697 -0.000697 0.000349 +In 1.48302 4.40824 1.46707 -0.002406 0.001208 0.001326 +In 4.40824 1.48302 1.46707 0.001208 -0.002406 0.001326 +In 4.39836 4.39836 4.39754 0.001004 0.001004 0.00052 +P 9.63167 9.63167 8.23645 -0.03 -0.03 -0.016487 +P 8.09888 8.09888 8.25195 0.013382 0.013382 -0.006167 +P 0.11455 0.11455 8.83067 0.001152 0.001152 -0.006735 +P 0.03903 8.77205 0.05712 -0.000992 0.009467 -0.000925 +P 8.77205 0.03903 0.05712 0.009467 -0.000992 -0.000925 +P 0.06749 8.78862 5.8106 0.002904 -0.001802 -0.000809 +P 0.01349 5.86139 8.79704 0.000666 0.004193 -0.004231 +P 8.78862 0.06749 5.8106 -0.001802 0.002904 -0.000809 +P 8.81911 5.84889 0.0486 -0.004289 0.001414 0.001456 +P 5.86139 0.01349 8.79704 0.004193 0.000666 -0.004231 +P 5.84889 8.81911 0.0486 0.001414 -0.004289 0.001456 +P 8.78943 5.78332 5.7719 -0.000998 0.002766 0.001635 +P 5.78332 8.78943 5.7719 0.002766 -0.000998 0.001635 +P 5.82206 5.82206 8.80557 -0.003487 -0.003487 0.000381 +P 2.94016 8.79521 8.78142 -0.004067 -0.000629 -0.003243 +P 8.79521 2.94016 8.78142 -0.000629 -0.004067 -0.003243 +P 8.79362 8.79362 2.95204 -0.001832 -0.001832 -0.005862 +P 2.95106 0.02722 0.00301 0.00044 -0.001352 0.001169 +P 0.02722 2.95106 0.00301 -0.001352 0.00044 0.001169 +P 0.01509 0.01509 2.93883 0.005427 0.005427 0.000702 +P 2.92836 0.00309 5.85471 0.003664 -0.001103 -0.004879 +P 0.00309 2.92836 5.85471 -0.001103 0.003664 -0.004879 +P 2.93441 5.86045 11.69802 0.005564 -0.002031 -0.002624 +P 0.03204 5.85512 2.93792 -0.00253 -0.00212 0.000581 +P 5.86045 2.93441 11.69802 -0.002031 0.005564 -0.002624 +P 5.85512 0.03204 2.93792 -0.00212 -0.00253 0.000581 +P 2.94538 5.87408 5.85154 -0.001875 -0.002257 -0.002316 +P 5.87408 2.94538 5.85154 -0.002257 -0.001875 -0.002316 +P 5.85791 5.85791 2.92588 -0.000392 -0.000392 -7.6e-5 +P 2.9617 2.9617 8.74 -0.002614 -0.002614 -0.006492 +P 2.93633 8.79169 2.88169 -0.00087 -0.001601 -0.003276 +P 8.79169 2.93633 2.88169 -0.001601 -0.00087 -0.003276 +P 2.93942 2.93942 2.92942 0.002 0.002 -0.000718 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86981076 stress="-0.84211 2.71288 0.72376 2.71288 -0.84211 0.72376 0.72376 0.72376 1.22643" pbc="T T T" +In 10.40856 10.40856 10.42567 -0.001378 -0.001378 0.029207 +In 10.34562 7.19919 7.16781 -0.005469 0.011476 0.006145 +In 7.19919 10.34562 7.16781 0.011476 -0.005469 0.006145 +In 7.2314 7.2314 10.3977 -0.005867 -0.005867 0.00237 +In 1.45829 10.27122 7.3475 0.000531 0.001132 -0.003811 +In 1.47855 7.3432 10.24495 0.001225 0.000708 0.000828 +In 10.27122 1.45829 7.3475 0.001132 0.000531 -0.003811 +In 10.2638 7.3256 1.51271 -0.000166 0.001383 -0.001703 +In 7.3432 1.47855 10.24495 0.000708 0.001225 0.000828 +In 7.3256 10.2638 1.51271 0.001383 -0.000166 -0.001703 +In 10.2585 10.2585 4.40707 0.005653 0.005653 -0.006898 +In 10.24949 4.395 10.25057 0.002269 0.000433 0.004019 +In 4.395 10.24949 10.25057 0.000433 0.002269 0.004019 +In 7.32138 7.32138 4.39118 -0.003778 -0.003778 -0.004785 +In 7.32332 4.41129 7.33229 -0.006426 0.002246 -0.004591 +In 4.41129 7.32332 7.33229 0.002246 -0.006426 -0.004591 +In 1.55495 1.55495 10.25448 -0.005366 -0.005366 -0.000278 +In 1.48386 10.27873 1.4696 0.003631 -0.002373 0.005263 +In 10.27873 1.48386 1.4696 -0.002373 0.003631 0.005263 +In 1.51652 7.33253 4.35742 0.007064 0.004635 -0.003398 +In 1.46949 4.40825 7.29738 0.007979 -0.004353 0.007967 +In 7.33253 1.51652 4.35742 0.004635 0.007064 -0.003398 +In 4.40825 1.46949 7.29738 -0.004353 0.007979 0.007967 +In 7.31336 4.39608 1.46152 0.006289 -0.003117 0.008029 +In 4.39608 7.31336 1.46152 -0.003117 0.006289 0.008029 +In 10.26785 4.34881 4.33863 0.001406 -0.001155 0.003177 +In 4.34881 10.26785 4.33863 -0.001155 0.001406 0.003177 +In 4.37892 4.37892 10.23839 -0.003047 -0.003047 0.008648 +In 1.48022 1.48022 4.39936 -0.000919 -0.000919 0.000119 +In 1.48291 4.40825 1.46711 -0.002359 0.001054 0.001216 +In 4.40825 1.48291 1.46711 0.001054 -0.002359 0.001216 +In 4.39833 4.39833 4.39756 0.001437 0.001437 0.000962 +P 9.63048 9.63048 8.2365 -0.026937 -0.026937 -0.015147 +P 8.09793 8.09793 8.2518 0.010398 0.010398 -0.004848 +P 0.11413 0.11413 8.83033 0.001248 0.001248 -0.007012 +P 0.03908 8.77213 0.05711 -0.00105 0.009499 -0.00122 +P 8.77213 0.03908 0.05711 0.009499 -0.00105 -0.00122 +P 0.06781 8.78873 5.81015 0.002681 -0.001964 1.2e-5 +P 0.01354 5.86144 8.7971 0.000463 0.004667 -0.004616 +P 8.78873 0.06781 5.81015 -0.001964 0.002681 1.2e-5 +P 8.81912 5.84887 0.04875 -0.004607 0.001403 0.001443 +P 5.86144 0.01354 8.7971 0.004667 0.000463 -0.004616 +P 5.84887 8.81912 0.04875 0.001403 -0.004607 0.001443 +P 8.78947 5.78362 5.77203 -0.000522 0.002482 0.002367 +P 5.78362 8.78947 5.77203 0.002482 -0.000522 0.002367 +P 5.82159 5.82159 8.80579 -0.003479 -0.003479 0.000144 +P 2.94028 8.79524 8.78144 -0.004501 -0.000708 -0.003825 +P 8.79524 2.94028 8.78144 -0.000708 -0.004501 -0.003825 +P 8.79368 8.79368 2.95205 -0.001738 -0.001738 -0.006216 +P 2.95105 0.02722 0.00291 0.000619 -0.001271 0.001201 +P 0.02722 2.95105 0.00291 -0.001271 0.000619 0.001201 +P 0.01521 0.01521 2.93874 0.005619 0.005619 0.000908 +P 2.92859 0.0032 5.85465 0.003083 -0.000886 -0.004602 +P 0.0032 2.92859 5.85465 -0.000886 0.003083 -0.004602 +P 2.93437 5.86052 11.69818 0.005319 -0.002204 -0.002586 +P 0.03204 5.85521 2.93797 -0.002307 -0.002287 -0.000121 +P 5.86052 2.93437 11.69818 -0.002204 0.005319 -0.002586 +P 5.85521 0.03204 2.93797 -0.002287 -0.002307 -0.000121 +P 2.94545 5.87415 5.85156 -0.0016 -0.002283 -0.002059 +P 5.87415 2.94545 5.85156 -0.002283 -0.0016 -0.002059 +P 5.85798 5.85798 2.92609 -0.000586 -0.000586 -0.000481 +P 2.96144 2.96144 8.74021 -0.002573 -0.002573 -0.007637 +P 2.93652 8.7918 2.88176 -0.000701 -0.001466 -0.003186 +P 8.7918 2.93652 2.88176 -0.001466 -0.000701 -0.003186 +P 2.93954 2.93954 2.92936 0.001414 0.001414 -0.000958 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87000258 stress="-0.82967 2.73105 0.69413 2.73105 -0.82967 0.69413 0.69413 0.69413 1.21746" pbc="T T T" +In 10.4078 10.4078 10.42502 -0.003301 -0.003301 0.024907 +In 10.34699 7.19992 7.16711 -0.007138 0.013754 0.009757 +In 7.19992 10.34699 7.16711 0.013754 -0.007138 0.009757 +In 7.22974 7.22974 10.39861 -0.001826 -0.001826 -0.002838 +In 1.45881 10.27112 7.34665 0.001289 0.000847 -0.001553 +In 1.47873 7.34331 10.24507 0.001818 0.001316 6.3e-5 +In 10.27112 1.45881 7.34665 0.000847 0.001289 -0.001553 +In 10.26406 7.32581 1.5126 -0.001498 0.002178 -0.000933 +In 7.34331 1.47873 10.24507 0.001316 0.001818 6.3e-5 +In 7.32581 10.26406 1.5126 0.002178 -0.001498 -0.000933 +In 10.25885 10.25885 4.4068 0.005708 0.005708 -0.009206 +In 10.24942 4.39536 10.25072 0.002147 -0.000341 0.003398 +In 4.39536 10.24942 10.25072 -0.000341 0.002147 0.003398 +In 7.32172 7.32172 4.39142 -0.003402 -0.003402 -0.007179 +In 7.32334 4.41194 7.3324 -0.006528 0.00061 -0.002981 +In 4.41194 7.32334 7.3324 0.00061 -0.006528 -0.002981 +In 1.55355 1.55355 10.25389 -0.004604 -0.004604 0.000453 +In 1.48433 10.2788 1.46956 0.002499 -0.002454 0.006097 +In 10.2788 1.48433 1.46956 -0.002454 0.002499 0.006097 +In 1.51712 7.33235 4.35693 0.008639 0.005543 -0.00382 +In 1.46975 4.40857 7.2976 0.009047 -0.005592 0.009264 +In 7.33235 1.51712 4.35693 0.005543 0.008639 -0.00382 +In 4.40857 1.46975 7.2976 -0.005592 0.009047 0.009264 +In 7.31323 4.39621 1.46191 0.007764 -0.002919 0.008573 +In 4.39621 7.31323 1.46191 -0.002919 0.007764 0.008573 +In 10.26802 4.34975 4.33913 -0.000849 -0.003708 0.001516 +In 4.34975 10.26802 4.33913 -0.003708 -0.000849 0.001516 +In 4.37778 4.37778 10.2395 -0.002496 -0.002496 0.006468 +In 1.48066 1.48066 4.39933 -0.002076 -0.002076 -0.000579 +In 1.48261 4.40827 1.4672 -0.001914 0.000651 0.000737 +In 4.40827 1.48261 1.4672 0.000651 -0.001914 0.000737 +In 4.39824 4.39824 4.3976 0.002924 0.002924 0.002259 +P 9.62692 9.62692 8.23668 -0.017726 -0.017726 -0.011269 +P 8.09508 8.09508 8.25134 0.001581 0.001581 -0.00088 +P 0.11287 0.11287 8.8293 0.001658 0.001658 -0.007851 +P 0.03924 8.77236 0.05707 -0.001235 0.009705 -0.002135 +P 8.77236 0.03924 0.05707 0.009705 -0.001235 -0.002135 +P 0.06875 8.78906 5.8088 0.002053 -0.002397 0.0025 +P 0.01369 5.8616 8.79727 -9.3e-5 0.006145 -0.005787 +P 8.78906 0.06875 5.8088 -0.002397 0.002053 0.0025 +P 8.81916 5.84881 0.04922 -0.0055 0.001433 0.00136 +P 5.8616 0.01369 8.79727 0.006145 -9.3e-5 -0.005787 +P 5.84881 8.81916 0.04922 0.001433 -0.0055 0.00136 +P 8.78961 5.78452 5.77241 0.000926 0.001643 0.004539 +P 5.78452 8.78961 5.77241 0.001643 0.000926 0.004539 +P 5.82018 5.82018 8.80643 -0.003366 -0.003366 -0.000665 +P 2.94066 8.79535 8.78149 -0.005789 -0.000888 -0.00559 +P 8.79535 2.94066 8.78149 -0.000888 -0.005789 -0.00559 +P 8.79387 8.79387 2.95209 -0.001412 -0.001412 -0.007334 +P 2.951 0.02724 0.00261 0.001231 -0.000972 0.001278 +P 0.02724 2.951 0.00261 -0.000972 0.001231 0.001278 +P 0.01557 0.01557 2.93847 0.006229 0.006229 0.001558 +P 2.92927 0.00355 5.85448 0.00135 -0.000211 -0.003819 +P 0.00355 2.92927 5.85448 -0.000211 0.00135 -0.003819 +P 2.93426 5.8607 11.69866 0.004639 -0.002691 -0.002518 +P 0.03203 5.85548 2.93813 -0.001594 -0.002774 -0.002276 +P 5.8607 2.93426 11.69866 -0.002691 0.004639 -0.002518 +P 5.85548 0.03203 2.93813 -0.002774 -0.001594 -0.002276 +P 2.94566 5.87435 5.85161 -0.000691 -0.002315 -0.001322 +P 5.87435 2.94566 5.85161 -0.002315 -0.000691 -0.001322 +P 5.8582 5.8582 2.92671 -0.001122 -0.001122 -0.001693 +P 2.96064 2.96064 8.74084 -0.002386 -0.002386 -0.011197 +P 2.93706 8.79214 2.88198 -0.000174 -0.001055 -0.002966 +P 8.79214 2.93706 2.88198 -0.001055 -0.000174 -0.002966 +P 2.93988 2.93988 2.92918 -0.000292 -0.000292 -0.001716 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.84561894 stress="-0.63766 2.81716 1.19785 2.81716 -0.63766 1.19785 1.19785 1.19785 1.16153" pbc="T T T" +In 10.43167 10.43167 10.46497 0.005785 0.005785 -0.035679 +In 10.32029 7.17284 7.14386 -0.001201 0.055476 0.052166 +In 7.17284 10.32029 7.14386 0.055476 -0.001201 0.052166 +In 7.22154 7.22154 10.3767 0.022701 0.022701 -0.007698 +In 1.4446 10.2745 7.3492 -0.005712 0.003476 0.00496 +In 1.47005 7.35414 10.23688 -0.003963 -0.005889 0.015313 +In 10.2745 1.4446 7.3492 0.003476 -0.005712 0.00496 +In 10.26114 7.32647 1.50464 0.008737 -0.006053 -0.037687 +In 7.35414 1.47005 10.23688 -0.005889 -0.003963 0.015313 +In 7.32647 10.26114 1.50464 -0.006053 0.008737 -0.037687 +In 10.25415 10.25415 4.39672 0.021586 0.021586 0.023049 +In 10.24369 4.39483 10.24582 0.007655 0.004339 0.010953 +In 4.39483 10.24369 10.24582 0.004339 0.007655 0.010953 +In 7.31956 7.31956 4.3692 -0.004434 -0.004434 0.028208 +In 7.31316 4.40335 7.31844 0.008348 -0.019838 0.020161 +In 4.40335 7.31316 7.31844 -0.019838 0.008348 0.020161 +In 1.5824 1.5824 10.26605 -0.080068 -0.080068 0.032629 +In 1.51686 10.27578 1.50289 -0.094795 0.050778 -0.086199 +In 10.27578 1.51686 1.50289 0.050778 -0.094795 -0.086199 +In 1.50107 7.32671 4.35776 -0.027315 -0.007558 0.055729 +In 1.47037 4.40615 7.30339 -0.0473 0.020622 -0.031814 +In 7.32671 1.50107 4.35776 -0.007558 -0.027315 0.055729 +In 4.40615 1.47037 7.30339 0.020622 -0.0473 -0.031814 +In 7.31582 4.38642 1.47471 -0.024908 0.041537 -0.086576 +In 4.38642 7.31582 1.47471 0.041537 -0.024908 -0.086576 +In 10.28276 4.34807 4.33687 -0.034933 -0.041347 0.01085 +In 4.34807 10.28276 4.33687 -0.041347 -0.034933 0.01085 +In 4.38019 4.38019 10.26465 -0.02746 -0.02746 -0.073699 +In 1.48128 1.48128 4.39876 0.015477 0.015477 0.001242 +In 1.48003 4.41333 1.46287 0.017631 -0.003039 0.001499 +In 4.41333 1.48003 1.46287 -0.003039 0.017631 0.001499 +In 4.39715 4.39715 4.3895 -0.017982 -0.017982 0.013809 +P 9.67292 9.67292 8.26054 0.027486 0.027486 0.026472 +P 8.1502 8.1502 8.26346 -0.037554 -0.037554 0.026406 +P 0.1376 0.1376 8.85031 -0.043681 -0.043681 -0.034209 +P 0.06257 8.78237 0.0836 -0.034657 -0.013791 -0.04579 +P 8.78237 0.06257 0.0836 -0.013791 -0.034657 -0.04579 +P 0.05214 8.783 5.81166 -0.020489 0.010047 0.048338 +P 0.00541 5.864 8.7916 -0.003004 0.011353 -0.01631 +P 8.783 0.05214 5.81166 0.010047 -0.020489 0.048338 +P 8.81046 5.84373 0.04842 -0.00822 0.028838 -0.03324 +P 5.864 0.00541 8.7916 0.011353 -0.003004 -0.01631 +P 5.84373 8.81046 0.04842 0.028838 -0.00822 -0.03324 +P 8.77412 5.76429 5.74057 -0.030358 0.042678 0.090655 +P 5.76429 8.77412 5.74057 0.042678 -0.030358 0.090655 +P 5.80681 5.80681 8.80146 0.080225 0.080225 -0.0706 +P 2.93756 8.79632 8.77103 0.012811 -0.020527 -0.015726 +P 8.79632 2.93756 8.77103 -0.020527 0.012811 -0.015726 +P 8.79182 8.79182 2.94167 0.006668 0.006668 -0.006558 +P 2.95784 0.02199 0.00604 -0.007754 0.014749 -0.006647 +P 0.02199 2.95784 0.00604 0.014749 -0.007754 -0.006647 +P 0.01715 0.01715 2.93989 0.007785 0.007785 0.01063 +P 2.92735 0.0018 5.85481 -0.027777 0.030612 0.0393 +P 0.0018 2.92735 5.85481 0.030612 -0.027777 0.0393 +P 2.92882 5.86999 11.69601 -0.019346 0.02185 0.023703 +P 0.02445 5.85349 2.93296 0.02441 0.02644 -0.031093 +P 5.86999 2.92882 11.69601 0.02185 -0.019346 0.023703 +P 5.85349 0.02445 2.93296 0.02644 0.02441 -0.031093 +P 2.93444 5.86544 5.83977 0.016193 -0.007494 0.035312 +P 5.86544 2.93444 5.83977 -0.007494 0.016193 0.035312 +P 5.85471 5.85471 2.92058 -0.017929 -0.017929 -0.01621 +P 2.97238 2.97238 8.73461 0.045503 0.045503 0.088815 +P 2.94088 8.77826 2.90892 0.016184 0.055981 -0.023635 +P 8.77826 2.94088 2.90892 0.055981 0.016184 -0.023635 +P 2.94026 2.94026 2.91992 -0.017584 -0.017584 0.004949 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87009157 stress="-0.81761 2.71144 0.68552 2.71144 -0.81761 0.68552 0.68552 0.68552 1.2063" pbc="T T T" +In 10.40773 10.40773 10.42556 -0.003067 -0.003067 0.013379 +In 10.34683 7.20022 7.16733 -0.005704 0.011889 0.007742 +In 7.20022 10.34683 7.16733 0.011889 -0.005704 0.007742 +In 7.22971 7.22971 10.39855 -0.002428 -0.002428 -0.003148 +In 1.45884 10.27114 7.34661 0.001259 0.001016 -0.002255 +In 1.47877 7.34334 10.24507 0.001647 0.001218 7.4e-5 +In 10.27114 1.45884 7.34661 0.001016 0.001259 -0.002255 +In 10.26402 7.32586 1.51258 -0.000836 0.001775 -0.001558 +In 7.34334 1.47877 10.24507 0.001218 0.001647 7.4e-5 +In 7.32586 10.26402 1.51258 0.001775 -0.000836 -0.001558 +In 10.25897 10.25897 4.4066 0.004935 0.004935 -0.007956 +In 10.24947 4.39535 10.2508 0.001297 9.0e-5 0.002039 +In 4.39535 10.24947 10.2508 9.0e-5 0.001297 0.002039 +In 7.32164 7.32164 4.39127 -0.002929 -0.002929 -0.005972 +In 7.3232 4.41195 7.33234 -0.005811 0.000332 -0.002703 +In 4.41195 7.3232 7.33234 0.000332 -0.005811 -0.002703 +In 1.55345 1.55345 10.2539 -0.00432 -0.00432 -3.0e-6 +In 1.48439 10.27875 1.4697 0.002248 -0.001352 0.005138 +In 10.27875 1.48439 1.4697 -0.001352 0.002248 0.005138 +In 1.51731 7.33247 4.35684 0.00677 0.004043 -0.003125 +In 1.46995 4.40845 7.29781 0.006743 -0.004141 0.006944 +In 7.33247 1.51731 4.35684 0.004043 0.00677 -0.003125 +In 4.40845 1.46995 7.29781 -0.004141 0.006743 0.006944 +In 7.3134 4.39615 1.4621 0.005863 -0.002179 0.006819 +In 4.39615 7.3134 1.4621 -0.002179 0.005863 0.006819 +In 10.268 4.34966 4.33916 -0.000997 -0.00248 0.001857 +In 4.34966 10.268 4.33916 -0.00248 -0.000997 0.001857 +In 4.37773 4.37773 10.23964 -0.0028 -0.0028 0.004382 +In 1.48062 1.48062 4.39932 -0.000928 -0.000928 -1.5e-5 +In 1.48257 4.40829 1.46722 -0.001346 0.000674 0.000425 +In 4.40829 1.48257 1.46722 0.000674 -0.001346 0.000425 +In 4.3983 4.3983 4.39765 0.002235 0.002235 0.001746 +P 9.62653 9.62653 8.23643 -0.0095 -0.0095 -0.003014 +P 8.09511 8.09511 8.25132 -0.00458 -0.00458 0.00074 +P 0.1129 0.1129 8.82913 -0.000658 -0.000658 -0.005436 +P 0.03921 8.77258 0.05703 0.000226 0.006404 -0.000467 +P 8.77258 0.03921 0.05703 0.006404 0.000226 -0.000467 +P 0.06879 8.789 5.80886 0.001772 -0.001652 0.000791 +P 0.01368 5.86174 8.79714 -0.00025 0.005028 -0.004372 +P 8.789 0.06879 5.80886 -0.001652 0.001772 0.000791 +P 8.81904 5.84884 0.04925 -0.004426 0.00105 0.000986 +P 5.86174 0.01368 8.79714 0.005028 -0.00025 -0.004372 +P 5.84884 8.81904 0.04925 0.00105 -0.004426 0.000986 +P 8.78963 5.78455 5.77251 0.000907 0.00205 0.003746 +P 5.78455 8.78963 5.77251 0.00205 0.000907 0.003746 +P 5.8201 5.8201 8.80641 -0.003544 -0.003544 -9.9e-5 +P 2.94053 8.79533 8.78137 -0.003758 -0.000642 -0.004683 +P 8.79533 2.94053 8.78137 -0.000642 -0.003758 -0.004683 +P 8.79384 8.79384 2.95193 -0.000858 -0.000858 -0.005635 +P 2.95103 0.02721 0.00264 0.000567 -0.00082 0.001332 +P 0.02721 2.95103 0.00264 -0.00082 0.000567 0.001332 +P 0.0157 0.0157 2.9385 0.005451 0.005451 0.000337 +P 2.9293 0.00355 5.8544 0.001343 0.000551 -0.002677 +P 0.00355 2.9293 5.8544 0.000551 0.001343 -0.002677 +P 2.93437 5.86064 11.69861 0.003513 -0.001354 -0.001118 +P 0.032 5.85542 2.93807 -0.001368 -0.001509 -0.001564 +P 5.86064 2.93437 11.69861 -0.001354 0.003513 -0.001118 +P 5.85542 0.032 2.93807 -0.001509 -0.001368 -0.001564 +P 2.94564 5.8743 5.85158 -0.000933 -0.002263 -0.001384 +P 5.8743 2.94564 5.85158 -0.002263 -0.000933 -0.001384 +P 5.85817 5.85817 2.92668 -0.001288 -0.001288 -0.00197 +P 2.96059 2.96059 8.74059 -0.00213 -0.00213 -0.006094 +P 2.93706 8.79212 2.88191 6.2e-5 -4.6e-5 -0.002025 +P 8.79212 2.93706 2.88191 -4.6e-5 6.2e-5 -0.002025 +P 2.93987 2.93987 2.92914 -5.9e-5 -5.9e-5 -0.001169 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87016278 stress="-0.79243 2.66463 0.66478 2.66463 -0.79243 0.66478 0.66478 0.66478 1.17662" pbc="T T T" +In 10.40757 10.40757 10.42682 -0.002042 -0.002042 -0.014759 +In 10.34646 7.20092 7.16782 -0.001975 0.006137 0.00239 +In 7.20092 10.34646 7.16782 0.006137 -0.001975 0.00239 +In 7.22962 7.22962 10.39841 -0.003295 -0.003295 -0.00361 +In 1.4589 10.27118 7.34654 0.001007 0.001517 -0.003467 +In 1.47886 7.3434 10.24508 0.000889 0.00079 0.000203 +In 10.27118 1.4589 7.34654 0.001517 0.001007 -0.003467 +In 10.26395 7.32597 1.51253 0.000841 0.000483 -0.002729 +In 7.3434 1.47886 10.24508 0.00079 0.000889 0.000203 +In 7.32597 10.26395 1.51253 0.000483 0.000841 -0.002729 +In 10.25926 10.25926 4.40613 0.002418 0.002418 -0.00391 +In 10.24958 4.39533 10.25097 -0.000824 0.000991 -0.001493 +In 4.39533 10.24958 10.25097 0.000991 -0.000824 -0.001493 +In 7.32147 7.32147 4.3909 -0.001493 -0.001493 -0.002391 +In 7.32287 4.41198 7.33219 -0.003448 -0.000485 -0.001669 +In 4.41198 7.32287 7.33219 -0.000485 -0.003448 -0.001669 +In 1.55322 1.55322 10.25392 -0.002874 -0.002874 -0.000889 +In 1.48451 10.27862 1.47 0.001203 0.001467 0.002411 +In 10.27862 1.48451 1.47 0.001467 0.001203 0.002411 +In 1.51775 7.33275 4.35665 0.001517 2.1e-5 -0.000926 +In 1.4704 4.40816 7.29828 0.000491 -0.000326 0.0007 +In 7.33275 1.51775 4.35665 2.1e-5 0.001517 -0.000926 +In 4.40816 1.4704 7.29828 -0.000326 0.000491 0.0007 +In 7.31379 4.396 1.46253 0.000838 -0.000209 0.001919 +In 4.396 7.31379 1.46253 -0.000209 0.000838 0.001919 +In 10.26796 4.34948 4.33924 -0.001234 0.000737 0.002387 +In 4.34948 10.26796 4.33924 0.000737 -0.001234 0.002387 +In 4.3776 4.3776 10.23996 -0.002978 -0.002978 -0.001316 +In 1.48051 1.48051 4.39929 0.00191 0.00191 0.001521 +In 1.48247 4.40832 1.46725 0.000371 0.000718 -0.000336 +In 4.40832 1.48247 1.46725 0.000718 0.000371 -0.000336 +In 4.39845 4.39845 4.39777 0.000384 0.000384 0.000372 +P 9.62564 9.62564 8.23586 0.009618 0.009618 0.016069 +P 8.0952 8.0952 8.25127 -0.01886 -0.01886 0.004624 +P 0.11299 0.11299 8.82874 -0.00603 -0.00603 0.000227 +P 0.03915 8.77307 0.05692 0.00367 -0.001173 0.003513 +P 8.77307 0.03915 0.05692 -0.001173 0.00367 0.003513 +P 0.0689 8.78888 5.80899 0.001133 0.000121 -0.003062 +P 0.01368 5.86205 8.79685 -0.000606 0.002468 -0.001004 +P 8.78888 0.0689 5.80899 0.000121 0.001133 -0.003062 +P 8.81877 5.84891 0.04931 -0.001861 0.00024 0.000228 +P 5.86205 0.01368 8.79685 0.002468 -0.000606 -0.001004 +P 5.84891 8.81877 0.04931 0.00024 -0.001861 0.000228 +P 8.78967 5.78464 5.77274 0.000905 0.003025 0.002059 +P 5.78464 8.78967 5.77274 0.003025 0.000905 0.002059 +P 5.81994 5.81994 8.80638 -0.003973 -0.003973 0.001347 +P 2.94024 8.79528 8.78109 0.000946 -2.8e-5 -0.002495 +P 8.79528 2.94024 8.78109 -2.8e-5 0.000946 -0.002495 +P 8.79377 8.79377 2.95156 0.000451 0.000451 -0.001584 +P 2.95109 0.02717 0.00271 -0.00094 -0.00037 0.001555 +P 0.02717 2.95109 0.00271 -0.00037 -0.00094 0.001555 +P 0.01602 0.01602 2.93858 0.003694 0.003694 -0.002413 +P 2.92937 0.00354 5.85421 0.001363 0.002401 8.7e-5 +P 0.00354 2.92937 5.85421 0.002401 0.001363 8.7e-5 +P 2.9346 5.8605 11.69848 0.000944 0.001837 0.002262 +P 0.03192 5.85528 2.93796 -0.000815 0.00147 0.000194 +P 5.8605 2.9346 11.69848 0.001837 0.000944 0.002262 +P 5.85528 0.03192 2.93796 0.00147 -0.000815 0.000194 +P 2.94561 5.87418 5.85151 -0.001504 -0.002092 -0.001395 +P 5.87418 2.94561 5.85151 -0.002092 -0.001504 -0.001395 +P 5.85812 5.85812 2.92659 -0.001635 -0.001635 -0.002519 +P 2.96047 2.96047 8.74003 -0.001516 -0.001516 0.005848 +P 2.93705 8.79206 2.88176 0.000661 0.002385 0.000283 +P 8.79206 2.93705 2.88176 0.002385 0.000661 0.000283 +P 2.93986 2.93986 2.92905 0.000524 0.000524 0.000154 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87021583 stress="-0.79823 2.65453 0.6602 2.65453 -0.79823 0.6602 0.6602 0.6602 1.19337" pbc="T T T" +In 10.40745 10.40745 10.42676 -0.0012 -0.0012 -0.010636 +In 10.34628 7.20134 7.16806 -0.001612 0.006198 0.002011 +In 7.20134 10.34628 7.16806 0.006198 -0.001612 0.002011 +In 7.22948 7.22948 10.39824 -0.004585 -0.004585 0.000617 +In 1.45896 10.27124 7.3464 0.000972 0.001288 -0.003891 +In 1.47892 7.34345 10.24508 0.000854 0.000663 0.000242 +In 10.27124 1.45896 7.3464 0.001288 0.000972 -0.003891 +In 10.26395 7.32602 1.51243 0.000978 0.00016 -0.002949 +In 7.34345 1.47892 10.24508 0.000663 0.000854 0.000242 +In 7.32602 10.26395 1.51243 0.00016 0.000978 -0.002949 +In 10.25943 10.25943 4.40586 0.001791 0.001791 -0.003079 +In 10.24959 4.39536 10.25098 -0.001254 0.001217 -0.002201 +In 4.39536 10.24959 10.25098 0.001217 -0.001254 -0.002201 +In 7.32137 7.32137 4.39071 -0.000931 -0.000931 -0.001619 +In 7.32265 4.41197 7.33208 -0.002576 -0.000704 -0.001637 +In 4.41197 7.32265 7.33208 -0.000704 -0.002576 -0.001637 +In 1.55305 1.55305 10.2539 -0.003285 -0.003285 -0.000531 +In 1.48459 10.27863 1.47018 0.000815 0.002201 0.001125 +In 10.27863 1.48459 1.47018 0.002201 0.000815 0.001125 +In 1.51794 7.33284 4.35656 -3.3e-5 -0.001152 -0.000682 +In 1.47057 4.40806 7.29845 -0.00124 0.000816 -0.000232 +In 7.33284 1.51794 4.35656 -0.001152 -3.3e-5 -0.000682 +In 4.40806 1.47057 7.29845 0.000816 -0.00124 -0.000232 +In 7.31395 4.39595 1.46273 -0.000284 0.000324 0.000291 +In 4.39595 7.31395 1.46273 0.000324 -0.000284 0.000291 +In 10.2679 4.34944 4.33934 -0.000954 0.002165 0.002637 +In 4.34944 10.2679 4.33934 0.002165 -0.000954 0.002637 +In 4.37747 4.37747 10.24002 -0.002911 -0.002911 -0.000931 +In 1.48054 1.48054 4.39933 0.00287 0.00287 0.001666 +In 1.48245 4.40835 1.46726 0.000718 0.000783 -0.000384 +In 4.40835 1.48245 1.46726 0.000783 0.000718 -0.000384 +In 4.39851 4.39851 4.39781 -0.000271 -0.000271 -0.000328 +P 9.62566 9.62566 8.23619 0.002346 0.002346 0.012085 +P 8.09462 8.09462 8.25141 -0.011922 -0.011922 0.001209 +P 0.11282 0.11282 8.82862 -0.005428 -0.005428 0.000327 +P 0.03924 8.77319 0.057 0.003492 -0.001479 0.003002 +P 8.77319 0.03924 0.057 -0.001479 0.003492 0.003002 +P 0.06897 8.78885 5.80893 0.00068 0.001159 -0.003933 +P 0.01366 5.86223 8.79672 -0.000438 0.00135 0.000145 +P 8.78885 0.06897 5.80893 0.001159 0.00068 -0.003933 +P 8.81862 5.84894 0.04934 -0.000956 -0.000128 -0.000341 +P 5.86223 0.01366 8.79672 0.00135 -0.000438 0.000145 +P 5.84894 8.81862 0.04934 -0.000128 -0.000956 -0.000341 +P 8.78972 5.78476 5.77288 0.000264 0.00302 0.001515 +P 5.78476 8.78972 5.77288 0.00302 0.000264 0.001515 +P 5.81975 5.81975 8.80641 -0.004192 -0.004192 0.000898 +P 2.94018 8.79527 8.78092 0.002169 0.000148 -0.001746 +P 8.79527 2.94018 8.78092 0.000148 0.002169 -0.001746 +P 8.79376 8.79376 2.95139 0.000779 0.000779 -0.000344 +P 2.95108 0.02714 0.00278 -0.000841 -0.000317 0.000837 +P 0.02714 2.95108 0.00278 -0.000317 -0.000841 0.000837 +P 0.01624 0.01624 2.93853 0.002809 0.002809 -0.002213 +P 2.92943 0.00361 5.85415 0.001207 0.002659 0.000903 +P 0.00361 2.92943 5.85415 0.002659 0.001207 0.000903 +P 2.93471 5.86052 11.69851 0.000114 0.002325 0.002563 +P 0.03187 5.85528 2.93793 -0.000623 0.00186 0.000708 +P 5.86052 2.93471 11.69851 0.002325 0.000114 0.002563 +P 5.85528 0.03187 2.93793 0.00186 -0.000623 0.000708 +P 2.94555 5.87407 5.85145 -0.001278 -0.00175 -0.001201 +P 5.87407 2.94555 5.85145 -0.00175 -0.001278 -0.001201 +P 5.85804 5.85804 2.92648 -0.001449 -0.001449 -0.001792 +P 2.96038 2.96038 8.74003 -0.001812 -0.001812 0.00756 +P 2.93707 8.79212 2.88172 0.000984 0.002651 0.001563 +P 8.79212 2.93707 2.88172 0.002651 0.000984 0.001563 +P 2.93987 2.93987 2.92903 0.000777 0.000777 0.000419 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87025545 stress="-0.8195 2.61966 0.64704 2.61966 -0.8195 0.64704 0.64704 0.64704 1.22581" pbc="T T T" +In 10.40716 10.40716 10.4266 0.001535 0.001535 -0.000278 +In 10.34585 7.20235 7.16862 0.000288 0.00415 -0.000148 +In 7.20235 10.34585 7.16862 0.00415 0.000288 -0.000148 +In 7.22916 7.22916 10.39785 -0.006819 -0.006819 0.011642 +In 1.45908 10.27139 7.34607 0.000607 0.000404 -0.004086 +In 1.47906 7.34356 10.2451 0.000525 0.000195 0.000415 +In 10.27139 1.45908 7.34607 0.000404 0.000607 -0.004086 +In 10.26396 7.32614 1.51218 0.001306 -0.000912 -0.002842 +In 7.34356 1.47906 10.2451 0.000195 0.000525 0.000415 +In 7.32614 10.26396 1.51218 -0.000912 0.001306 -0.002842 +In 10.25984 10.25984 4.4052 -0.000709 -0.000709 0.000306 +In 10.24961 4.39542 10.25099 -0.002295 0.001563 -0.003912 +In 4.39542 10.24961 10.25099 0.001563 -0.002295 -0.003912 +In 7.32112 7.32112 4.39024 0.001128 0.001128 0.001298 +In 7.32213 4.41196 7.33184 0.000834 -0.001167 -0.000881 +In 4.41196 7.32213 7.33184 -0.001167 0.000834 -0.000881 +In 1.55266 1.55266 10.25385 -0.003361 -0.003361 0.000488 +In 1.48478 10.27865 1.47061 -0.00051 0.003945 -0.002835 +In 10.27865 1.48478 1.47061 0.003945 -0.00051 -0.002835 +In 1.51839 7.33306 4.35634 -0.004869 -0.004561 0.000515 +In 1.47096 4.40782 7.29887 -0.006313 0.004207 -0.003428 +In 7.33306 1.51839 4.35634 -0.004561 -0.004869 0.000515 +In 4.40782 1.47096 7.29887 0.004207 -0.006313 -0.003428 +In 7.31431 4.39582 1.46322 -0.003768 0.001934 -0.004665 +In 4.39582 7.31431 1.46322 0.001934 -0.003768 -0.004665 +In 10.26777 4.34935 4.33958 0.000102 0.005826 0.00252 +In 4.34935 10.26777 4.33958 0.005826 0.000102 0.00252 +In 4.37714 4.37714 10.24017 -0.001907 -0.001907 -0.00038 +In 1.4806 1.4806 4.39942 0.004879 0.004879 0.001611 +In 1.48241 4.40843 1.46726 0.001534 0.000941 -0.000355 +In 4.40843 1.48241 1.46726 0.000941 0.001534 -0.000355 +In 4.39866 4.39866 4.39793 -0.002265 -0.002265 -0.002416 +P 9.62571 9.62571 8.23699 -0.014904 -0.014904 0.002659 +P 8.09324 8.09324 8.25173 0.004909 0.004909 -0.007019 +P 0.11243 0.11243 8.82833 -0.004072 -0.004072 0.000646 +P 0.03948 8.77348 0.05718 0.003239 -0.002237 0.001754 +P 8.77348 0.03948 0.05718 -0.002237 0.003239 0.001754 +P 0.06913 8.78876 5.80879 -0.000513 0.003543 -0.006053 +P 0.01361 5.86266 8.79642 -1.5e-5 -0.001406 0.002748 +P 8.78876 0.06913 5.80879 0.003543 -0.000513 -0.006053 +P 8.81826 5.84902 0.04941 0.001196 -0.000969 -0.001726 +P 5.86266 0.01361 8.79642 -0.001406 -1.5e-5 0.002748 +P 5.84902 8.81826 0.04941 -0.000969 0.001196 -0.001726 +P 8.78982 5.78505 5.77322 -0.001138 0.003082 0.00025 +P 5.78505 8.78982 5.77322 0.003082 -0.001138 0.00025 +P 5.81932 5.81932 8.80649 -0.004701 -0.004701 -6.2e-5 +P 2.94002 8.79523 8.78051 0.00524 0.000611 3.9e-5 +P 8.79523 2.94002 8.78051 0.000611 0.00524 3.9e-5 +P 8.79374 8.79374 2.95098 0.00158 0.00158 0.00293 +P 2.95106 0.02707 0.00295 -0.000648 -0.000118 -0.000914 +P 0.02707 2.95106 0.00295 -0.000118 -0.000648 -0.000914 +P 0.01677 0.01677 2.9384 0.000746 0.000746 -0.001834 +P 2.92959 0.00378 5.85401 0.000994 0.003403 0.002964 +P 0.00378 2.92959 5.85401 0.003403 0.000994 0.002964 +P 2.93496 5.86056 11.69858 -0.001798 0.003642 0.003368 +P 0.03174 5.85529 2.93785 -0.000184 0.002891 0.002132 +P 5.86056 2.93496 11.69858 0.003642 -0.001798 0.003368 +P 5.85529 0.03174 2.93785 0.002891 -0.000184 0.002132 +P 2.94541 5.87382 5.85129 -0.000983 -0.000923 -0.00072 +P 5.87382 2.94541 5.85129 -0.000923 -0.000983 -0.00072 +P 5.85787 5.85787 2.92622 -0.001063 -0.001063 -0.000228 +P 2.96017 2.96017 8.74004 -0.002521 -0.002521 0.011994 +P 2.93711 8.79226 2.88163 0.001802 0.003427 0.004641 +P 8.79226 2.93711 2.88163 0.003427 0.001802 0.004641 +P 2.9399 2.9399 2.92898 0.001441 0.001441 0.001087 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85452386 stress="-0.70484 2.77971 1.28008 2.77971 -0.70484 1.28008 1.28008 1.28008 1.23302" pbc="T T T" +In 10.43206 10.43206 10.46322 -0.000843 -0.000843 -0.009678 +In 10.32011 7.17575 7.1465 -0.008356 0.047342 0.053693 +In 7.17575 10.32011 7.1465 0.047342 -0.008356 0.053693 +In 7.22258 7.22258 10.37623 0.021341 0.021341 0.003221 +In 1.44425 10.27471 7.34938 0.004014 -0.006501 0.007708 +In 1.46983 7.35378 10.2377 0.000809 -0.005328 0.001492 +In 10.27471 1.44425 7.34938 -0.006501 0.004014 0.007708 +In 10.26161 7.3261 1.50268 -0.00071 -0.001123 -0.021464 +In 7.35378 1.46983 10.2377 -0.005328 0.000809 0.001492 +In 7.3261 10.26161 1.50268 -0.001123 -0.00071 -0.021464 +In 10.25555 10.25555 4.39819 0.00617 0.00617 0.009655 +In 10.24433 4.39516 10.24664 0.000243 0.000214 -0.004348 +In 4.39516 10.24433 10.24664 0.000214 0.000243 -0.004348 +In 7.31936 7.31936 4.37118 -0.006607 -0.006607 0.006463 +In 7.31367 4.40236 7.31955 0.002387 -0.011493 0.011605 +In 4.40236 7.31367 7.31955 -0.011493 0.002387 0.011605 +In 1.57826 1.57826 10.26766 -0.048544 -0.048544 -0.002201 +In 1.51196 10.27831 1.49841 -0.061692 0.024018 -0.056933 +In 10.27831 1.51196 1.49841 0.024018 -0.061692 -0.056933 +In 1.49947 7.3261 4.36124 0.001311 0.015382 0.019522 +In 1.46792 4.4073 7.30168 -0.013395 0.002364 0.001139 +In 7.3261 1.49947 4.36124 0.015382 0.001311 0.019522 +In 4.4073 1.46792 7.30168 0.002364 -0.013395 0.001139 +In 7.31432 4.38877 1.47002 0.002228 0.019515 -0.041933 +In 4.38877 7.31432 1.47002 0.019515 0.002228 -0.041933 +In 10.28197 4.34682 4.3388 -0.036641 -0.016734 0.001889 +In 4.34682 10.28197 4.3388 -0.016734 -0.036641 0.001889 +In 4.38017 4.38017 10.26223 0.003985 0.003985 -0.062212 +In 1.48238 1.48238 4.3991 0.004819 0.004819 -0.001345 +In 1.48117 4.41359 1.46329 0.008265 -0.009778 -0.000796 +In 4.41359 1.48117 1.46329 -0.009778 0.008265 -0.000796 +In 4.39638 4.39638 4.39056 -0.015998 -0.015998 0.002084 +P 9.67415 9.67415 8.26181 -0.012932 -0.012932 0.000259 +P 8.14844 8.14844 8.26477 0.00141 0.00141 0.009506 +P 0.13534 0.13534 8.84858 -0.027555 -0.027555 -0.026628 +P 0.06079 8.78173 0.08128 -0.03218 -0.007269 -0.045601 +P 8.78173 0.06079 0.08128 -0.007269 -0.03218 -0.045601 +P 0.05114 8.78355 5.81415 -0.013383 0.011722 0.03523 +P 0.00532 5.86457 8.7908 -0.004729 0.01012 -0.003365 +P 8.78355 0.05114 5.81415 0.011722 -0.013383 0.03523 +P 8.81003 5.84522 0.04676 0.000972 0.022928 -0.032302 +P 5.86457 0.00532 8.7908 0.01012 -0.004729 -0.003365 +P 5.84522 8.81003 0.04676 0.022928 0.000972 -0.032302 +P 8.77262 5.76655 5.74527 0.000345 0.021476 0.059207 +P 5.76655 8.77262 5.74527 0.021476 0.000345 0.059207 +P 5.81104 5.81104 8.79798 0.038821 0.038821 -0.028376 +P 2.93816 8.795 8.77 0.001394 -0.001027 0.00582 +P 8.795 2.93816 8.77 -0.001027 0.001394 0.00582 +P 8.79211 8.79211 2.9409 0.007698 0.007698 0.003204 +P 2.95727 0.02238 0.00535 0.000573 0.014863 0.001766 +P 0.02238 2.95727 0.00535 0.014863 0.000573 0.001766 +P 0.01725 0.01725 2.94034 0.012351 0.012351 0.015711 +P 2.926 0.0033 5.85666 -0.022504 0.014188 0.022578 +P 0.0033 2.926 5.85666 0.014188 -0.022504 0.022578 +P 2.92791 5.87102 11.69729 -0.005552 0.000584 -0.003595 +P 0.02581 5.85473 2.93103 0.004142 0.008602 -0.001713 +P 5.87102 2.92791 11.69729 0.000584 -0.005552 -0.003595 +P 5.85473 0.02581 2.93103 0.008602 0.004142 -0.001713 +P 2.93516 5.86504 5.84148 0.011036 -0.003881 0.025016 +P 5.86504 2.93516 5.84148 -0.003881 0.011036 0.025016 +P 5.85359 5.85359 2.91935 -0.008499 -0.008499 -0.001243 +P 2.97325 2.97325 8.73794 0.010071 0.010071 0.050295 +P 2.94069 8.78062 2.90625 5.2e-5 0.029674 -0.022335 +P 8.78062 2.94069 2.90625 0.029674 5.2e-5 -0.022335 +P 2.93903 2.93903 2.91997 -0.004176 -0.004176 0.006726 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85803912 stress="-0.76981 2.73792 1.36829 2.73792 -0.76981 1.36829 1.36829 1.36829 1.3211" pbc="T T T" +In 10.4325 10.4325 10.46123 -0.00842 -0.00842 0.020087 +In 10.31991 7.17904 7.14949 -0.016363 0.038369 0.055793 +In 7.17904 10.31991 7.14949 0.038369 -0.016363 0.055793 +In 7.22376 7.22376 10.3757 0.019887 0.019887 0.016018 +In 1.44386 10.27494 7.34959 0.015206 -0.017765 0.010958 +In 1.46959 7.35337 10.23862 0.006274 -0.004647 -0.014028 +In 10.27494 1.44386 7.34959 -0.017765 0.015206 0.010958 +In 10.26214 7.32568 1.50047 -0.011337 0.004518 -0.003099 +In 7.35337 1.46959 10.23862 -0.004647 0.006274 -0.014028 +In 7.32568 10.26214 1.50047 0.004518 -0.011337 -0.003099 +In 10.25714 10.25714 4.39985 -0.011087 -0.011087 -0.005305 +In 10.24507 4.39553 10.24756 -0.008104 -0.004385 -0.021577 +In 4.39553 10.24507 10.24756 -0.004385 -0.008104 -0.021577 +In 7.31914 7.31914 4.37343 -0.00897 -0.00897 -0.018135 +In 7.31425 4.40124 7.32081 -0.004532 -0.00214 0.001897 +In 4.40124 7.31425 7.32081 -0.00214 -0.004532 0.001897 +In 1.57356 1.57356 10.26949 -0.01316 -0.01316 -0.041165 +In 1.50642 10.28119 1.49335 -0.024814 -0.005767 -0.023868 +In 10.28119 1.50642 1.49335 -0.005767 -0.024814 -0.023868 +In 1.49765 7.32541 4.36519 0.032892 0.040684 -0.02115 +In 1.46514 4.40861 7.29974 0.024444 -0.017616 0.038073 +In 7.32541 1.49765 4.36519 0.040684 0.032892 -0.02115 +In 4.40861 1.46514 7.29974 -0.017616 0.024444 0.038073 +In 7.31263 4.39144 1.46471 0.032593 -0.00482 0.008215 +In 4.39144 7.31263 1.46471 -0.00482 0.032593 0.008215 +In 10.28107 4.3454 4.34099 -0.03905 0.010108 -0.008405 +In 4.3454 10.28107 4.34099 0.010108 -0.03905 -0.008405 +In 4.38015 4.38015 10.25948 0.039066 0.039066 -0.049049 +In 1.48363 1.48363 4.39949 -0.007313 -0.007313 -0.004272 +In 1.48247 4.41389 1.46377 -0.00221 -0.017625 -0.003464 +In 4.41389 1.48247 1.46377 -0.017625 -0.00221 -0.003464 +In 4.3955 4.3955 4.39177 -0.01393 -0.01393 -0.011335 +P 9.67553 9.67553 8.26326 -0.057963 -0.057963 -0.029873 +P 8.14645 8.14645 8.26626 0.044804 0.044804 -0.01012 +P 0.13278 0.13278 8.84661 -0.009171 -0.009171 -0.018103 +P 0.05878 8.78101 0.07865 -0.029319 0.000149 -0.045386 +P 8.78101 0.05878 0.07865 0.000149 -0.029319 -0.045386 +P 0.05 8.78417 5.81697 -0.005309 0.013664 0.02032 +P 0.00521 5.86521 8.78989 -0.00666 0.008761 0.01129 +P 8.78417 0.05 5.81697 0.013664 -0.005309 0.02032 +P 8.80955 5.84692 0.04487 0.011505 0.016195 -0.031188 +P 5.86521 0.00521 8.78989 0.008761 -0.00666 0.01129 +P 5.84692 8.80955 0.04487 0.016195 0.011505 -0.031188 +P 8.77092 5.7691 5.75059 0.034799 -0.002131 0.023947 +P 5.7691 8.77092 5.75059 -0.002131 0.034799 0.023947 +P 5.81583 5.81583 8.79403 -0.007403 -0.007403 0.01858 +P 2.93885 8.7935 8.76883 -0.01176 0.021229 0.030362 +P 8.7935 2.93885 8.76883 0.021229 -0.01176 0.030362 +P 8.79243 8.79243 2.94003 0.008851 0.008851 0.014151 +P 2.95662 0.02282 0.00458 0.010033 0.01493 0.011327 +P 0.02282 2.95662 0.00458 0.01493 0.010033 0.011327 +P 0.01738 0.01738 2.94085 0.017551 0.017551 0.021463 +P 2.92446 0.00501 5.85876 -0.016723 -0.004415 0.00366 +P 0.00501 2.92446 5.85876 -0.004415 -0.016723 0.00366 +P 2.92687 5.87219 11.69874 0.009712 -0.023298 -0.034404 +P 0.02735 5.85614 2.92883 -0.018296 -0.011023 0.031212 +P 5.87219 2.92687 11.69874 -0.023298 0.009712 -0.034404 +P 5.85614 0.02735 2.92883 -0.011023 -0.018296 0.031212 +P 2.93597 5.86458 5.84342 0.005223 0.000177 0.013415 +P 5.86458 2.93597 5.84342 0.000177 0.005223 0.013415 +P 5.85231 5.85231 2.91795 0.002075 0.002075 0.015514 +P 2.97424 2.97424 8.7417 -0.030228 -0.030228 0.006434 +P 2.94047 8.78329 2.90323 -0.017698 0.000651 -0.020651 +P 8.78329 2.94047 2.90323 0.000651 -0.017698 -0.020651 +P 2.93764 2.93764 2.92003 0.011102 0.011102 0.008613 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86183639 stress="-0.65023 2.87963 1.36435 2.87963 -0.65023 1.36435 1.36435 1.36435 1.26463" pbc="T T T" +In 10.43215 10.43215 10.46169 -0.009573 -0.009573 -0.030208 +In 10.31882 7.18268 7.15408 0.003294 0.013892 0.028801 +In 7.18268 10.31882 7.15408 0.013892 0.003294 0.028801 +In 7.22545 7.22545 10.37647 0.013957 0.013957 -0.009572 +In 1.44464 10.27394 7.35034 0.011855 -0.009542 0.005803 +In 1.46987 7.35292 10.23812 0.006445 -0.008294 -0.009096 +In 10.27394 1.44464 7.35034 -0.009542 0.011855 0.005803 +In 10.26165 7.3258 1.49941 -0.00411 0.001664 0.008917 +In 7.35292 1.46987 10.23812 -0.008294 0.006445 -0.009096 +In 7.3258 10.26165 1.49941 0.001664 -0.00411 0.008917 +In 10.25708 10.25708 4.40017 -0.00446 -0.00446 -0.000861 +In 10.24486 4.3954 10.24659 0.00416 -0.004521 -0.010313 +In 4.3954 10.24486 10.24659 -0.004521 0.00416 -0.010313 +In 7.3185 7.3185 4.37319 -0.005112 -0.005112 -0.001277 +In 7.3142 4.40067 7.32142 0.001939 0.000911 0.003297 +In 4.40067 7.3142 7.32142 0.000911 0.001939 0.003297 +In 1.57093 1.57093 10.26767 -0.008186 -0.008186 -0.026667 +In 1.50273 10.28195 1.48991 -0.013235 -0.00963 -0.01314 +In 10.28195 1.50273 1.48991 -0.00963 -0.013235 -0.01314 +In 1.49896 7.32763 4.36543 0.02088 0.029027 -0.014366 +In 1.46556 4.40804 7.30133 0.017651 -0.017883 0.028654 +In 7.32763 1.49896 4.36543 0.029027 0.02088 -0.014366 +In 4.40804 1.46556 7.30133 -0.017883 0.017651 0.028654 +In 7.31397 4.39218 1.46314 0.022477 -0.00794 0.008886 +In 4.39218 7.31397 1.46314 -0.00794 0.022477 0.008886 +In 10.27832 4.34547 4.34133 -0.020341 0.002918 0.000251 +In 4.34547 10.27832 4.34133 0.002918 -0.020341 0.000251 +In 4.38254 4.38254 10.2554 0.021069 0.021069 -0.031047 +In 1.48367 1.48367 4.39938 -0.00204 -0.00204 0.005457 +In 1.48284 4.41292 1.46374 -0.003626 -0.001269 0.003499 +In 4.41292 1.48284 1.46374 -0.001269 -0.003626 0.003499 +In 4.3943 4.3943 4.39155 -0.003127 -0.003127 -0.000743 +P 9.67251 9.67251 8.26199 0.018676 0.018676 0.006608 +P 8.14842 8.14842 8.26621 -0.030296 -0.030296 0.01678 +P 0.13121 0.13121 8.84473 -0.012107 -0.012107 -0.005965 +P 0.0562 8.78074 0.07484 -0.014074 -0.009591 -0.023184 +P 8.78074 0.0562 0.07484 -0.009591 -0.014074 -0.023184 +P 0.04923 8.78525 5.81931 0.003709 0.002429 0.003729 +P 0.00476 5.866 8.79024 -0.002681 0.003101 0.011318 +P 8.78525 0.04923 5.81931 0.002429 0.003709 0.003729 +P 8.81007 5.84857 0.04222 0.013991 0.002765 -0.014623 +P 5.866 0.00476 8.79024 0.003101 -0.002681 0.011318 +P 5.84857 8.81007 0.04222 0.002765 0.013991 -0.014623 +P 8.7724 5.76996 5.75414 0.02375 0.004732 0.010408 +P 5.76996 8.7724 5.75414 0.004732 0.02375 0.010408 +P 5.81724 5.81724 8.79363 0.003614 0.003614 0.015859 +P 2.93839 8.79422 8.77024 -0.006794 0.010021 0.021226 +P 8.79422 2.93839 8.77024 0.010021 -0.006794 0.021226 +P 8.7931 8.7931 2.94056 0.001076 0.001076 0.007812 +P 2.95699 0.02391 0.00498 0.002077 0.002713 -0.001563 +P 0.02391 2.95699 0.00498 0.002713 0.002077 -0.001563 +P 0.0185 0.0185 2.94236 0.002993 0.002993 0.00633 +P 2.92284 0.0054 5.8598 0.004925 -0.013828 -0.006417 +P 0.0054 2.92284 5.8598 -0.013828 0.004925 -0.006417 +P 2.92707 5.87122 11.69719 0.015851 -0.018119 -0.025405 +P 0.02683 5.85602 2.92989 -0.011671 -0.006407 0.025198 +P 5.87122 2.92707 11.69719 -0.018119 0.015851 -0.025405 +P 5.85602 0.02683 2.92989 -0.006407 -0.011671 0.025198 +P 2.93661 5.86441 5.845 -0.004512 0.001598 0.001161 +P 5.86441 2.93661 5.845 0.001598 -0.004512 0.001161 +P 5.85194 5.85194 2.91836 0.001499 0.001499 0.003886 +P 2.97276 2.97276 8.74357 -0.019587 -0.019587 0.002454 +P 2.9393 8.78437 2.90078 -0.01741 0.002398 -0.024755 +P 8.78437 2.9393 2.90078 0.002398 -0.01741 -0.024755 +P 2.93778 2.93778 2.92058 0.005914 0.005914 0.004579 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86263713 stress="-0.5597 2.98143 1.36181 2.98143 -0.5597 1.36181 1.36181 1.36181 1.22496" pbc="T T T" +In 10.4319 10.4319 10.46203 -0.010291 -0.010291 -0.066405 +In 10.31804 7.18531 7.1574 0.017743 -0.004056 0.009204 +In 7.18531 10.31804 7.1574 -0.004056 0.017743 0.009204 +In 7.22666 7.22666 10.37703 0.009663 0.009663 -0.02805 +In 1.4452 10.27322 7.35089 0.009462 -0.003627 0.002112 +In 1.47008 7.3526 10.23776 0.006583 -0.010924 -0.005537 +In 10.27322 1.4452 7.35089 -0.003627 0.009462 0.002112 +In 10.2613 7.32588 1.49865 0.001077 -0.000371 0.017565 +In 7.3526 1.47008 10.23776 -0.010924 0.006583 -0.005537 +In 7.32588 10.2613 1.49865 -0.000371 0.001077 0.017565 +In 10.25703 10.25703 4.4004 0.000317 0.000317 0.002359 +In 10.2447 4.39531 10.24589 0.013004 -0.004577 -0.002198 +In 4.39531 10.2447 10.24589 -0.004577 0.013004 -0.002198 +In 7.31804 7.31804 4.37302 -0.002317 -0.002317 0.010841 +In 7.31416 4.40027 7.32186 0.00662 0.003166 0.004289 +In 4.40027 7.31416 7.32186 0.003166 0.00662 0.004289 +In 1.56903 1.56903 10.26636 -0.004594 -0.004594 -0.016188 +In 1.50007 10.2825 1.48743 -0.004877 -0.012305 -0.005371 +In 10.2825 1.50007 1.48743 -0.012305 -0.004877 -0.005371 +In 1.49991 7.32924 4.3656 0.012254 0.020657 -0.009514 +In 1.46586 4.40763 7.30247 0.012771 -0.018083 0.021858 +In 7.32924 1.49991 4.3656 0.020657 0.012254 -0.009514 +In 4.40763 1.46586 7.30247 -0.018083 0.012771 0.021858 +In 7.31494 4.39272 1.46201 0.01525 -0.010193 0.009364 +In 4.39272 7.31494 1.46201 -0.010193 0.01525 0.009364 +In 10.27634 4.34552 4.34157 -0.006908 -0.002185 0.006388 +In 4.34552 10.27634 4.34157 -0.002185 -0.006908 0.006388 +In 4.38427 4.38427 10.25246 0.007831 0.007831 -0.017751 +In 1.4837 1.4837 4.3993 0.001803 0.001803 0.012481 +In 1.48311 4.41222 1.46372 -0.004612 0.010497 0.008514 +In 4.41222 1.48311 1.46372 0.010497 -0.004612 0.008514 +In 4.39344 4.39344 4.39139 0.004698 0.004698 0.006932 +P 9.67033 9.67033 8.26107 0.075268 0.075268 0.032862 +P 8.14985 8.14985 8.26618 -0.085792 -0.085792 0.036396 +P 0.13009 0.13009 8.84338 -0.014246 -0.014246 0.00276 +P 0.05433 8.78054 0.07209 -0.003 -0.016784 -0.007124 +P 8.78054 0.05433 0.07209 -0.016784 -0.003 -0.007124 +P 0.04868 8.78603 5.821 0.010188 -0.005646 -0.008241 +P 0.00443 5.86657 8.79048 0.000169 -0.000974 0.011319 +P 8.78603 0.04868 5.821 -0.005646 0.010188 -0.008241 +P 8.81044 5.84976 0.0403 0.015871 -0.006982 -0.002646 +P 5.86657 0.00443 8.79048 -0.000974 0.000169 0.011319 +P 5.84976 8.81044 0.0403 -0.006982 0.015871 -0.002646 +P 8.77347 5.77059 5.75669 0.015815 0.009592 0.000669 +P 5.77059 8.77347 5.75669 0.009592 0.015815 0.000669 +P 5.81826 5.81826 8.79335 0.011653 0.011653 0.01377 +P 2.93806 8.79474 8.77126 -0.003241 0.001928 0.014641 +P 8.79474 2.93806 8.77126 0.001928 -0.003241 0.014641 +P 8.79359 8.79359 2.94094 -0.00453 -0.00453 0.003209 +P 2.95725 0.0247 0.00526 -0.003739 -0.006127 -0.01089 +P 0.0247 2.95725 0.00526 -0.006127 -0.003739 -0.01089 +P 0.01931 0.01931 2.94346 -0.00757 -0.00757 -0.004705 +P 2.92167 0.00568 5.86055 0.020444 -0.020553 -0.013585 +P 0.00568 2.92167 5.86055 -0.020553 0.020444 -0.013585 +P 2.92721 5.87051 11.69608 0.020268 -0.014401 -0.018973 +P 0.02645 5.85592 2.93066 -0.006937 -0.003093 0.020836 +P 5.87051 2.92721 11.69608 -0.014401 0.020268 -0.018973 +P 5.85592 0.02645 2.93066 -0.003093 -0.006937 0.020836 +P 2.93707 5.86429 5.84614 -0.011499 0.002585 -0.007666 +P 5.86429 2.93707 5.84614 0.002585 -0.011499 -0.007666 +P 5.85167 5.85167 2.91866 0.001092 0.001092 -0.004487 +P 2.9717 2.9717 8.74491 -0.011838 -0.011838 -0.00038 +P 2.93846 8.78515 2.89901 -0.017169 0.003624 -0.027654 +P 8.78515 2.93846 2.89901 0.003624 -0.017169 -0.027654 +P 2.93789 2.93789 2.92097 0.002143 0.002143 0.001639 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86449128 stress="-0.70186 2.89196 1.28546 2.89196 -0.70186 1.28546 1.28546 1.28546 1.4118" pbc="T T T" +In 10.43092 10.43092 10.4577 -0.004423 -0.004423 0.009252 +In 10.31849 7.18772 7.16145 0.014072 0.000911 0.002675 +In 7.18772 10.31849 7.16145 0.000911 0.014072 0.002675 +In 7.22858 7.22858 10.37564 -0.004234 -0.004234 0.033754 +In 1.44645 10.27223 7.35159 0.006536 0.002606 -0.007175 +In 1.47076 7.35151 10.237 0.006212 -0.013551 0.007966 +In 10.27223 1.44645 7.35159 0.002606 0.006536 -0.007175 +In 10.26101 7.32594 1.4991 0.006045 -0.005348 0.017873 +In 7.35151 1.47076 10.237 -0.013551 0.006212 0.007966 +In 7.32594 10.26101 1.4991 -0.005348 0.006045 0.017873 +In 10.25701 10.25701 4.4008 0.003178 0.003178 0.005559 +In 10.24546 4.3949 10.24502 0.015911 -0.00241 0.009629 +In 4.3949 10.24546 10.24502 -0.00241 0.015911 0.009629 +In 7.31741 7.31741 4.37361 0.000537 0.000537 0.018832 +In 7.31459 4.40007 7.32261 0.010105 0.002616 0.00015 +In 4.40007 7.31459 7.32261 0.002616 0.010105 0.00015 +In 1.56675 1.56675 10.26388 -0.005808 -0.005808 0.009777 +In 1.497 10.2822 1.4845 -0.007045 -0.003878 -0.01011 +In 10.2822 1.497 1.4845 -0.003878 -0.007045 -0.01011 +In 1.50175 7.33235 4.36511 -0.001879 6.0e-5 -0.004137 +In 1.46707 4.40593 7.30518 -0.005693 -0.005076 0.000235 +In 7.33235 1.50175 4.36511 6.0e-5 -0.001879 -0.004137 +In 4.40593 1.46707 7.30518 -0.005076 -0.005693 0.000235 +In 7.31701 4.39255 1.46151 -0.002103 -0.0026 -0.005813 +In 4.39255 7.31701 1.46151 -0.0026 -0.002103 -0.005813 +In 10.27382 4.34542 4.34227 -0.002017 -0.007522 -0.000402 +In 4.34542 10.27382 4.34227 -0.007522 -0.002017 -0.000402 +In 4.38659 4.38659 10.24818 -0.011448 -0.011448 -0.004428 +In 1.48385 1.48385 4.40009 0.002358 0.002358 0.013851 +In 1.48306 4.41224 1.4643 -0.004443 0.018579 0.00481 +In 4.41224 1.48306 1.4643 0.018579 -0.004443 0.00481 +In 4.39289 4.39289 4.39171 0.011766 0.011766 0.011555 +P 9.67338 9.67338 8.26243 -0.032618 -0.032618 -0.035124 +P 8.14528 8.14528 8.26871 0.014549 0.014549 -0.023038 +P 0.12793 0.12793 8.84218 -0.000512 -0.000512 -0.007376 +P 0.0522 8.77916 0.06876 0.001246 -0.009889 0.003115 +P 8.77916 0.0522 0.06876 -0.009889 0.001246 0.003115 +P 0.04882 8.78643 5.82216 0.012674 -0.00682 -0.013051 +P 0.00411 5.86708 8.79153 0.011067 -0.011991 0.002668 +P 8.78643 0.04882 5.82216 -0.00682 0.012674 -0.013051 +P 8.81194 5.8505 0.03815 0.005394 -0.010699 0.010342 +P 5.86708 0.00411 8.79153 -0.011991 0.011067 0.002668 +P 5.8505 8.81194 0.03815 -0.010699 0.005394 0.010342 +P 8.77567 5.7719 5.75937 -0.001178 0.012419 -0.002408 +P 5.7719 8.77567 5.75937 0.012419 -0.001178 -0.002408 +P 5.82013 5.82013 8.79402 0.011883 0.011883 -0.007214 +P 2.93749 8.79541 8.77334 0.004641 -0.007469 0.000155 +P 8.79541 2.93749 8.77334 -0.007469 0.004641 0.000155 +P 8.79376 8.79376 2.94156 -0.008796 -0.008796 0.003847 +P 2.95726 0.02507 0.00479 -0.010927 -0.005915 -0.010477 +P 0.02507 2.95726 0.00479 -0.005915 -0.010927 -0.010477 +P 0.01962 0.01962 2.94425 -0.011774 -0.011774 -0.013812 +P 2.9219 0.00453 5.86037 0.022938 -0.011899 -0.005594 +P 0.00453 2.9219 5.86037 -0.011899 0.022938 -0.005594 +P 2.92878 5.86878 11.69359 0.014267 -0.003098 0.001276 +P 0.02558 5.85561 2.93291 0.003561 0.004698 0.011074 +P 5.86878 2.92878 11.69359 -0.003098 0.014267 0.001276 +P 5.85561 0.02558 2.93291 0.004698 0.003561 0.011074 +P 2.93673 5.86435 5.84677 -0.012219 0.004366 -0.006099 +P 5.86435 2.93673 5.84677 0.004366 -0.012219 -0.006099 +P 5.85148 5.85148 2.91865 0.001605 0.001605 -0.010451 +P 2.96977 2.96977 8.74626 0.004909 0.004909 0.003106 +P 2.93638 8.78621 2.89525 -0.003417 0.009813 -0.010683 +P 8.78621 2.93638 2.89525 0.009813 -0.003417 -0.010683 +P 2.93814 2.93814 2.9215 -0.002825 -0.002825 -0.000128 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86449467 stress="-0.6972 2.89504 1.2882 2.89504 -0.6972 1.2882 1.2882 1.2882 1.40487" pbc="T T T" +In 10.43096 10.43096 10.45787 -0.004583 -0.004583 0.006629 +In 10.31847 7.18763 7.16129 0.0142 0.00056 0.002645 +In 7.18763 10.31847 7.16129 0.00056 0.0142 0.002645 +In 7.22851 7.22851 10.37569 -0.003854 -0.003854 0.031474 +In 1.4464 10.27226 7.35156 0.006534 0.00247 -0.006883 +In 1.47074 7.35155 10.23703 0.006175 -0.013347 0.007516 +In 10.27226 1.4464 7.35156 0.00247 0.006534 -0.006883 +In 10.26102 7.32594 1.49909 0.005893 -0.005153 0.017824 +In 7.35155 1.47074 10.23703 -0.013347 0.006175 0.007516 +In 7.32594 10.26102 1.49909 -0.005153 0.005893 0.017824 +In 10.25701 10.25701 4.40079 0.003064 0.003064 0.005403 +In 10.24543 4.39491 10.24505 0.015727 -0.00245 0.009248 +In 4.39491 10.24543 10.24505 -0.00245 0.015727 0.009248 +In 7.31743 7.31743 4.37359 0.000495 0.000495 0.01849 +In 7.31457 4.40007 7.32258 0.009949 0.002655 0.000277 +In 4.40007 7.31457 7.32258 0.002655 0.009949 0.000277 +In 1.56684 1.56684 10.26397 -0.005594 -0.005594 0.008954 +In 1.49712 10.28221 1.48461 -0.006777 -0.00418 -0.009749 +In 10.28221 1.49712 1.48461 -0.00418 -0.006777 -0.009749 +In 1.50168 7.33223 4.36513 -0.001473 0.000633 -0.004299 +In 1.46703 4.406 7.30508 -0.00508 -0.00545 0.000895 +In 7.33223 1.50168 4.36513 0.000633 -0.001473 -0.004299 +In 4.406 1.46703 7.30508 -0.00545 -0.00508 0.000895 +In 7.31693 4.39256 1.46153 -0.001627 -0.002867 -0.005196 +In 4.39256 7.31693 1.46153 -0.002867 -0.001627 -0.005196 +In 10.27392 4.34543 4.34225 -0.001983 -0.007306 -0.000198 +In 4.34543 10.27392 4.34225 -0.007306 -0.001983 -0.000198 +In 4.3865 4.3865 10.24835 -0.010853 -0.010853 -0.004722 +In 1.48384 1.48384 4.40006 0.002329 0.002329 0.013701 +In 1.48306 4.41224 1.46428 -0.004436 0.018267 0.004903 +In 4.41224 1.48306 1.46428 0.018267 -0.004436 0.004903 +In 4.39291 4.39291 4.3917 0.011539 0.011539 0.011337 +P 9.67326 9.67326 8.26238 -0.028604 -0.028604 -0.032521 +P 8.14546 8.14546 8.26861 0.010826 0.010826 -0.020761 +P 0.12801 0.12801 8.84223 -0.001036 -0.001036 -0.007026 +P 0.05229 8.77921 0.06889 0.001073 -0.01016 0.002709 +P 8.77921 0.05229 0.06889 -0.01016 0.001073 0.002709 +P 0.04882 8.78642 5.82212 0.012568 -0.006785 -0.012872 +P 0.00412 5.86706 8.79149 0.010654 -0.011578 0.002975 +P 8.78642 0.04882 5.82212 -0.006785 0.012568 -0.012872 +P 8.81189 5.85047 0.03823 0.005796 -0.010554 0.00983 +P 5.86706 0.00412 8.79149 -0.011578 0.010654 0.002975 +P 5.85047 8.81189 0.03823 -0.010554 0.005796 0.00983 +P 8.77559 5.77185 5.75926 -0.00051 0.01234 -0.002272 +P 5.77185 8.77559 5.75926 0.01234 -0.00051 -0.002272 +P 5.82005 5.82005 8.794 0.0119 0.0119 -0.006426 +P 2.93751 8.79539 8.77326 0.004349 -0.00712 0.000714 +P 8.79539 2.93751 8.77326 -0.00712 0.004349 0.000714 +P 8.79376 8.79376 2.94153 -0.008638 -0.008638 0.003831 +P 2.95726 0.02506 0.0048 -0.010638 -0.005902 -0.010475 +P 0.02506 2.95726 0.0048 -0.005902 -0.010638 -0.010475 +P 0.01961 0.01961 2.94422 -0.011597 -0.011597 -0.013434 +P 2.92189 0.00457 5.86038 0.022869 -0.012215 -0.005907 +P 0.00457 2.92189 5.86038 -0.012215 0.022869 -0.005907 +P 2.92872 5.86885 11.69369 0.014508 -0.003549 0.000532 +P 0.02561 5.85562 2.93283 0.003173 0.004402 0.011473 +P 5.86885 2.92872 11.69369 -0.003549 0.014508 0.000532 +P 5.85562 0.02561 2.93283 0.004402 0.003173 0.011473 +P 2.93674 5.86434 5.84675 -0.012212 0.004293 -0.00616 +P 5.86434 2.93674 5.84675 0.004293 -0.012212 -0.00616 +P 5.85148 5.85148 2.91865 0.001571 0.001571 -0.010241 +P 2.96985 2.96985 8.74621 0.004276 0.004276 0.003032 +P 2.93646 8.78617 2.8954 -0.003947 0.009618 -0.011355 +P 8.78617 2.93646 2.8954 0.009618 -0.003947 -0.011355 +P 2.93813 2.93813 2.92148 -0.002643 -0.002643 -6.9e-5 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.33386802 stress="0.68368 -0.49846 -0.49846 -0.49846 0.68368 -0.49846 -0.49846 -0.49846 0.68368" pbc="T T T" +In 10.1623 10.1623 10.1623 0.002223 0.002223 0.002223 +In 10.54636 7.26377 7.26377 -0.195324 0.017508 0.017508 +In 7.26377 10.54636 7.26377 0.017508 -0.195324 0.017508 +In 7.26377 7.26377 10.54636 0.017508 0.017508 -0.195324 +In 1.51843 10.27699 7.31462 -0.042236 0.002281 0.002589 +In 1.51843 7.31462 10.27699 -0.042236 0.002589 0.002281 +In 10.27699 1.51843 7.31462 0.002281 -0.042236 0.002589 +In 10.27699 7.31462 1.51843 0.002281 0.002589 -0.042236 +In 7.31462 1.51843 10.27699 0.002589 -0.042236 0.002281 +In 7.31462 10.27699 1.51843 0.002589 0.002281 -0.042236 +In 10.26521 10.26521 4.42317 -0.070262 -0.070262 0.019076 +In 10.26521 4.42317 10.26521 -0.070262 0.019076 -0.070262 +In 4.42317 10.26521 10.26521 0.019076 -0.070262 -0.070262 +In 7.29666 7.29666 4.35285 0.038155 0.038155 0.217138 +In 7.29666 4.35285 7.29666 0.038155 0.217138 0.038155 +In 4.35285 7.29666 7.29666 0.217138 0.038155 0.038155 +In 1.44386 1.44386 10.25704 -0.028598 -0.028598 0.028546 +In 1.44386 10.25704 1.44386 -0.028598 0.028546 -0.028598 +In 10.25704 1.44386 1.44386 0.028546 -0.028598 -0.028598 +In 1.51555 7.32809 4.34725 -0.120713 0.092108 0.20273 +In 1.51555 4.34725 7.32809 -0.120713 0.20273 0.092108 +In 7.32809 1.51555 4.34725 0.092108 -0.120713 0.20273 +In 4.34725 1.51555 7.32809 0.20273 -0.120713 0.092108 +In 7.32809 4.34725 1.51555 0.092108 0.20273 -0.120713 +In 4.34725 7.32809 1.51555 0.20273 0.092108 -0.120713 +In 10.22345 4.35618 4.35618 0.105734 0.065915 0.065915 +In 4.35618 10.22345 4.35618 0.065915 0.105734 0.065915 +In 4.35618 4.35618 10.22345 0.065915 0.065915 0.105734 +In 1.47489 1.47489 4.3877 -0.061855 -0.061855 0.020457 +In 1.47489 4.3877 1.47489 -0.061855 0.020457 -0.061855 +In 4.3877 1.47489 1.47489 0.020457 -0.061855 -0.061855 +In 4.39588 4.39588 4.39588 0.072082 0.072082 0.072082 +P 7.99405 7.99405 7.99405 0.052137 0.052137 0.052137 +P 0.08895 8.79415 8.79415 0.033294 0.004278 0.004278 +P 8.79415 0.08895 8.79415 0.004278 0.033294 0.004278 +P 8.79415 8.79415 0.08895 0.004278 0.004278 0.033294 +P 8.72554 8.72554 5.88942 0.030617 0.030617 0.028521 +P 8.72554 5.88942 8.72554 0.030617 0.028521 0.030617 +P 5.88942 8.72554 8.72554 0.028521 0.030617 0.030617 +P 11.65222 11.65222 11.65222 0.009057 0.009057 0.009057 +P 0.01951 0.01951 5.87526 0.038883 0.038883 0.013062 +P 0.01951 5.87526 0.01951 0.038883 0.013062 0.038883 +P 5.87526 0.01951 0.01951 0.013062 0.038883 0.038883 +P 0.10503 5.75819 5.75819 0.014579 0.011896 0.011896 +P 5.75819 0.10503 5.75819 0.011896 0.014579 0.011896 +P 5.75819 5.75819 0.10503 0.011896 0.011896 0.014579 +P 5.85738 5.85738 5.85738 -0.013184 -0.013184 -0.013184 +P 2.95125 0.02185 8.79409 0.012233 -0.069948 0.061026 +P 2.95125 8.79409 0.02185 0.012233 0.061026 -0.069948 +P 0.02185 2.95125 8.79409 -0.069948 0.012233 0.061026 +P 0.02185 8.79409 2.95125 -0.069948 0.061026 0.012233 +P 8.79409 2.95125 0.02185 0.061026 0.012233 -0.069948 +P 8.79409 0.02185 2.95125 0.061026 -0.069948 0.012233 +P 2.94318 8.78284 5.84939 -0.195981 0.00572 -0.024319 +P 2.94318 5.84939 8.78284 -0.195981 -0.024319 0.00572 +P 8.78284 2.94318 5.84939 0.00572 -0.195981 -0.024319 +P 5.84939 2.94318 8.78284 -0.024319 -0.195981 0.00572 +P 8.78284 5.84939 2.94318 0.00572 -0.024319 -0.195981 +P 5.84939 8.78284 2.94318 -0.024319 0.00572 -0.195981 +P 2.91507 2.91507 11.70723 -0.051803 -0.051803 0.059012 +P 2.91507 11.70723 2.91507 -0.051803 0.059012 -0.051803 +P 11.70723 2.91507 2.91507 0.059012 -0.051803 -0.051803 +P 2.93426 2.93426 5.85549 -0.004123 -0.004123 -0.298617 +P 2.93426 5.85549 2.93426 -0.004123 -0.298617 -0.004123 +P 5.85549 2.93426 2.93426 -0.298617 -0.004123 -0.004123 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39724006 stress="0.48966 -0.01712 -0.01712 -0.01712 0.48966 -0.01712 -0.01712 -0.01712 0.48966" pbc="T T T" +In 10.16289 10.16289 10.16289 0.003814 0.003814 0.003814 +In 10.51871 7.27292 7.27292 -0.003044 0.005598 0.005598 +In 7.27292 10.51871 7.27292 0.005598 -0.003044 0.005598 +In 7.27292 7.27292 10.51871 0.005598 0.005598 -0.003044 +In 1.5089 10.27875 7.32129 0.000468 0.002574 -0.001503 +In 1.5089 7.32129 10.27875 0.000468 -0.001503 0.002574 +In 10.27875 1.5089 7.32129 0.002574 0.000468 -0.001503 +In 10.27875 7.32129 1.5089 0.002574 -0.001503 0.000468 +In 7.32129 1.5089 10.27875 -0.001503 0.000468 0.002574 +In 7.32129 10.27875 1.5089 -0.001503 0.002574 0.000468 +In 10.25832 10.25832 4.42906 0.005941 0.005941 -0.002395 +In 10.25832 4.42906 10.25832 0.005941 -0.002395 0.005941 +In 4.42906 10.25832 10.25832 -0.002395 0.005941 0.005941 +In 7.30826 7.30826 4.36902 -0.000637 -0.000637 0.004265 +In 7.30826 4.36902 7.30826 -0.000637 0.004265 -0.000637 +In 4.36902 7.30826 7.30826 0.004265 -0.000637 -0.000637 +In 1.4384 1.4384 10.25739 9.5e-5 9.5e-5 -0.00312 +In 1.4384 10.25739 1.4384 9.5e-5 -0.00312 9.5e-5 +In 10.25739 1.4384 1.4384 -0.00312 9.5e-5 9.5e-5 +In 1.49953 7.33253 4.36193 -0.00334 -0.005624 -0.002423 +In 1.49953 4.36193 7.33253 -0.00334 -0.002423 -0.005624 +In 7.33253 1.49953 4.36193 -0.005624 -0.00334 -0.002423 +In 4.36193 1.49953 7.33253 -0.002423 -0.00334 -0.005624 +In 7.33253 4.36193 1.49953 -0.005624 -0.002423 -0.00334 +In 4.36193 7.33253 1.49953 -0.002423 -0.005624 -0.00334 +In 10.23413 4.35916 4.35916 -0.003091 -0.000414 -0.000414 +In 4.35916 10.23413 4.35916 -0.000414 -0.003091 -0.000414 +In 4.35916 4.35916 10.23413 -0.000414 -0.000414 -0.003091 +In 1.4638 1.4638 4.38466 0.001859 0.001859 0.001024 +In 1.4638 4.38466 1.4638 0.001859 0.001024 0.001859 +In 4.38466 1.4638 1.4638 0.001024 0.001859 0.001859 +In 4.40614 4.40614 4.40614 0.005518 0.005518 0.005518 +P 8.00569 8.00569 8.00569 -0.010005 -0.010005 -0.010005 +P 0.08343 8.79477 8.79477 0.00555 -0.001843 -0.001843 +P 8.79477 0.08343 8.79477 -0.001843 0.00555 -0.001843 +P 8.79477 8.79477 0.08343 -0.001843 -0.001843 0.00555 +P 8.73651 8.73651 5.89171 0.002688 0.002688 -0.003519 +P 8.73651 5.89171 8.73651 0.002688 -0.003519 0.002688 +P 5.89171 8.73651 8.73651 -0.003519 0.002688 0.002688 +P 11.64955 11.64955 11.64955 0.003627 0.003627 0.003627 +P 0.01795 0.01795 5.87861 0.000439 0.000439 -0.000802 +P 0.01795 5.87861 0.01795 0.000439 -0.000802 0.000439 +P 5.87861 0.01795 0.01795 -0.000802 0.000439 0.000439 +P 0.08819 5.7714 5.7714 -0.003535 0.000148 0.000148 +P 5.7714 0.08819 5.7714 0.000148 -0.003535 0.000148 +P 5.7714 5.7714 0.08819 0.000148 0.000148 -0.003535 +P 5.86532 5.86532 5.86532 0.002317 0.002317 0.002317 +P 2.95176 0.01105 8.80227 0.000963 0.002449 -0.002565 +P 2.95176 8.80227 0.01105 0.000963 -0.002565 0.002449 +P 0.01105 2.95176 8.80227 0.002449 0.000963 -0.002565 +P 0.01105 8.80227 2.95176 0.002449 -0.002565 0.000963 +P 8.80227 2.95176 0.01105 -0.002565 0.000963 0.002449 +P 8.80227 0.01105 2.95176 -0.002565 0.002449 0.000963 +P 2.92655 8.78678 5.85239 -0.002319 -0.001536 -0.000385 +P 2.92655 5.85239 8.78678 -0.002319 -0.000385 -0.001536 +P 8.78678 2.92655 5.85239 -0.001536 -0.002319 -0.000385 +P 5.85239 2.92655 8.78678 -0.000385 -0.002319 -0.001536 +P 8.78678 5.85239 2.92655 -0.001536 -0.000385 -0.002319 +P 5.85239 8.78678 2.92655 -0.000385 -0.001536 -0.002319 +P 2.90653 2.90653 0.00124 -0.00147 -0.00147 0.001125 +P 2.90653 0.00124 2.90653 -0.00147 0.001125 -0.00147 +P 0.00124 2.90653 2.90653 0.001125 -0.00147 -0.00147 +P 2.93049 2.93049 5.83772 0.003601 0.003601 -0.003259 +P 2.93049 5.83772 2.93049 0.003601 -0.003259 0.003601 +P 5.83772 2.93049 2.93049 -0.003259 0.003601 0.003601 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39732623 stress="0.488 -0.00225 -0.00225 -0.00225 0.488 -0.00225 -0.00225 -0.00225 0.488" pbc="T T T" +In 10.16332 10.16332 10.16332 0.002314 0.002314 0.002314 +In 10.51867 7.27404 7.27404 -0.004306 -0.001647 -0.001647 +In 7.27404 10.51867 7.27404 -0.001647 -0.004306 -0.001647 +In 7.27404 7.27404 10.51867 -0.001647 -0.001647 -0.004306 +In 1.50894 10.27862 7.32145 6.2e-5 0.002676 -0.00199 +In 1.50894 7.32145 10.27862 6.2e-5 -0.00199 0.002676 +In 10.27862 1.50894 7.32145 0.002676 6.2e-5 -0.00199 +In 10.27862 7.32145 1.50894 0.002676 -0.00199 6.2e-5 +In 7.32145 1.50894 10.27862 -0.00199 6.2e-5 0.002676 +In 7.32145 10.27862 1.50894 -0.00199 0.002676 6.2e-5 +In 10.25898 10.25898 4.42831 0.00434 0.00434 0.000458 +In 10.25898 4.42831 10.25898 0.00434 0.000458 0.00434 +In 4.42831 10.25898 10.25898 0.000458 0.00434 0.00434 +In 7.30853 7.30853 4.36841 -0.000621 -0.000621 0.00702 +In 7.30853 4.36841 7.30853 -0.000621 0.00702 -0.000621 +In 4.36841 7.30853 7.30853 0.00702 -0.000621 -0.000621 +In 1.43794 1.43794 10.25726 0.002746 0.002746 -0.007158 +In 1.43794 10.25726 1.43794 0.002746 -0.007158 0.002746 +In 10.25726 1.43794 1.43794 -0.007158 0.002746 0.002746 +In 1.49898 7.33221 4.36226 -0.000487 -0.006344 -0.003011 +In 1.49898 4.36226 7.33221 -0.000487 -0.003011 -0.006344 +In 7.33221 1.49898 4.36226 -0.006344 -0.000487 -0.003011 +In 4.36226 1.49898 7.33221 -0.003011 -0.000487 -0.006344 +In 7.33221 4.36226 1.49898 -0.006344 -0.003011 -0.000487 +In 4.36226 7.33221 1.49898 -0.003011 -0.006344 -0.000487 +In 10.23371 4.35916 4.35916 -0.004619 -0.001696 -0.001696 +In 4.35916 10.23371 4.35916 -0.001696 -0.004619 -0.001696 +In 4.35916 4.35916 10.23371 -0.001696 -0.001696 -0.004619 +In 1.46352 1.46352 4.38447 0.005 0.005 0.00391 +In 1.46352 4.38447 1.46352 0.005 0.00391 0.005 +In 4.38447 1.46352 1.46352 0.00391 0.005 0.005 +In 4.40692 4.40692 4.40692 0.004058 0.004058 0.004058 +P 8.00516 8.00516 8.00516 -0.011569 -0.011569 -0.011569 +P 0.08353 8.79524 8.79524 0.007547 -0.000592 -0.000592 +P 8.79524 0.08353 8.79524 -0.000592 0.007547 -0.000592 +P 8.79524 8.79524 0.08353 -0.000592 -0.000592 0.007547 +P 8.73695 8.73695 5.89097 0.003501 0.003501 -0.001881 +P 8.73695 5.89097 8.73695 0.003501 -0.001881 0.003501 +P 5.89097 8.73695 8.73695 -0.001881 0.003501 0.003501 +P 11.64939 11.64939 11.64939 0.005051 0.005051 0.005051 +P 0.01795 0.01795 5.87931 0.000888 0.000888 -0.005376 +P 0.01795 5.87931 0.01795 0.000888 -0.005376 0.000888 +P 5.87931 0.01795 0.01795 -0.005376 0.000888 0.000888 +P 0.08759 5.7713 5.7713 -0.008007 0.006103 0.006103 +P 5.7713 0.08759 5.7713 0.006103 -0.008007 0.006103 +P 5.7713 5.7713 0.08759 0.006103 0.006103 -0.008007 +P 5.86603 5.86603 5.86603 0.002407 0.002407 0.002407 +P 2.9518 0.011 8.80174 -0.000644 0.003732 0.002257 +P 2.9518 8.80174 0.011 -0.000644 0.002257 0.003732 +P 0.011 2.9518 8.80174 0.003732 -0.000644 0.002257 +P 0.011 8.80174 2.9518 0.003732 0.002257 -0.000644 +P 8.80174 2.9518 0.011 0.002257 -0.000644 0.003732 +P 8.80174 0.011 2.9518 0.002257 0.003732 -0.000644 +P 2.92603 8.78674 5.85252 -0.001059 -0.002336 -0.003029 +P 2.92603 5.85252 8.78674 -0.001059 -0.003029 -0.002336 +P 8.78674 2.92603 5.85252 -0.002336 -0.001059 -0.003029 +P 5.85252 2.92603 8.78674 -0.003029 -0.001059 -0.002336 +P 8.78674 5.85252 2.92603 -0.002336 -0.003029 -0.001059 +P 5.85252 8.78674 2.92603 -0.003029 -0.002336 -0.001059 +P 2.90635 2.90635 0.00074 -0.001374 -0.001374 0.00232 +P 2.90635 0.00074 2.90635 -0.001374 0.00232 -0.001374 +P 0.00074 2.90635 2.90635 0.00232 -0.001374 -0.001374 +P 2.93077 2.93077 5.83809 0.001225 0.001225 -0.00757 +P 2.93077 5.83809 2.93077 0.001225 -0.00757 0.001225 +P 5.83809 2.93077 2.93077 -0.00757 0.001225 0.001225 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39753562 stress="0.48861 -0.00275 -0.00275 -0.00275 0.48861 -0.00275 -0.00275 -0.00275 0.48861" pbc="T T T" +In 10.16388 10.16388 10.16388 0.001396 0.001396 0.001396 +In 10.51823 7.27477 7.27477 -0.005619 0.000744 0.000744 +In 7.27477 10.51823 7.27477 0.000744 -0.005619 0.000744 +In 7.27477 7.27477 10.51823 0.000744 0.000744 -0.005619 +In 1.50899 10.27878 7.32139 0.00173 0.002028 -0.002879 +In 1.50899 7.32139 10.27878 0.00173 -0.002879 0.002028 +In 10.27878 1.50899 7.32139 0.002028 0.00173 -0.002879 +In 10.27878 7.32139 1.50899 0.002028 -0.002879 0.00173 +In 7.32139 1.50899 10.27878 -0.002879 0.00173 0.002028 +In 7.32139 10.27878 1.50899 -0.002879 0.002028 0.00173 +In 10.25993 10.25993 4.42775 0.000403 0.000403 -0.000575 +In 10.25993 4.42775 10.25993 0.000403 -0.000575 0.000403 +In 4.42775 10.25993 10.25993 -0.000575 0.000403 0.000403 +In 7.30869 7.30869 4.36861 0.002094 0.002094 0.001832 +In 7.30869 4.36861 7.30869 0.002094 0.001832 0.002094 +In 4.36861 7.30869 7.30869 0.001832 0.002094 0.002094 +In 1.43785 1.43785 10.25645 0.003808 0.003808 -0.002109 +In 1.43785 10.25645 1.43785 0.003808 -0.002109 0.003808 +In 10.25645 1.43785 1.43785 -0.002109 0.003808 0.003808 +In 1.49849 7.33134 4.36222 0.001455 -0.004279 -0.001421 +In 1.49849 4.36222 7.33134 0.001455 -0.001421 -0.004279 +In 7.33134 1.49849 4.36222 -0.004279 0.001455 -0.001421 +In 4.36222 1.49849 7.33134 -0.001421 0.001455 -0.004279 +In 7.33134 4.36222 1.49849 -0.004279 -0.001421 0.001455 +In 4.36222 7.33134 1.49849 -0.001421 -0.004279 0.001455 +In 10.23293 4.359 4.359 -0.000907 -0.002694 -0.002694 +In 4.359 10.23293 4.359 -0.002694 -0.000907 -0.002694 +In 4.359 4.359 10.23293 -0.002694 -0.002694 -0.000907 +In 1.46379 1.46379 4.3847 0.004176 0.004176 -0.000478 +In 1.46379 4.3847 1.46379 0.004176 -0.000478 0.004176 +In 4.3847 1.46379 1.46379 -0.000478 0.004176 0.004176 +In 4.40793 4.40793 4.40793 0.00155 0.00155 0.00155 +P 8.00362 8.00362 8.00362 -0.008861 -0.008861 -0.008861 +P 0.08433 8.79556 8.79556 0.000441 -0.000183 -0.000183 +P 8.79556 0.08433 8.79556 -0.000183 0.000441 -0.000183 +P 8.79556 8.79556 0.08433 -0.000183 -0.000183 0.000441 +P 8.73764 8.73764 5.8902 0.003295 0.003295 -0.002465 +P 8.73764 5.8902 8.73764 0.003295 -0.002465 0.003295 +P 5.8902 8.73764 8.73764 -0.002465 0.003295 0.003295 +P 11.64976 11.64976 11.64976 0.00457 0.00457 0.00457 +P 0.01803 0.01803 5.87934 0.00366 0.00366 -0.00431 +P 0.01803 5.87934 0.01803 0.00366 -0.00431 0.00366 +P 5.87934 0.01803 0.01803 -0.00431 0.00366 0.00366 +P 0.08633 5.77181 5.77181 -0.007701 0.002138 0.002138 +P 5.77181 0.08633 5.77181 0.002138 -0.007701 0.002138 +P 5.77181 5.77181 0.08633 0.002138 0.002138 -0.007701 +P 5.86683 5.86683 5.86683 0.001582 0.001582 0.001582 +P 2.95176 0.01132 8.80154 0.000234 0.001152 0.00135 +P 2.95176 8.80154 0.01132 0.000234 0.00135 0.001152 +P 0.01132 2.95176 8.80154 0.001152 0.000234 0.00135 +P 0.01132 8.80154 2.95176 0.001152 0.00135 0.000234 +P 8.80154 2.95176 0.01132 0.00135 0.000234 0.001152 +P 8.80154 0.01132 2.95176 0.00135 0.001152 0.000234 +P 2.92551 8.78649 5.85234 0.000256 -0.004689 -0.00233 +P 2.92551 5.85234 8.78649 0.000256 -0.00233 -0.004689 +P 8.78649 2.92551 5.85234 -0.004689 0.000256 -0.00233 +P 5.85234 2.92551 8.78649 -0.00233 0.000256 -0.004689 +P 8.78649 5.85234 2.92551 -0.004689 -0.00233 0.000256 +P 5.85234 8.78649 2.92551 -0.00233 -0.004689 0.000256 +P 2.90607 2.90607 0.00057 0.001246 0.001246 0.001813 +P 2.90607 0.00057 2.90607 0.001246 0.001813 0.001246 +P 0.00057 2.90607 2.90607 0.001813 0.001246 0.001246 +P 2.93112 2.93112 5.83765 0.001403 0.001403 -0.005555 +P 2.93112 5.83765 2.93112 0.001403 -0.005555 0.001403 +P 5.83765 2.93112 2.93112 -0.005555 0.001403 0.001403 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39763084 stress="0.4898 -0.00294 -0.00294 -0.00294 0.4898 -0.00294 -0.00294 -0.00294 0.4898" pbc="T T T" +In 10.1648 10.1648 10.1648 -0.000235 -0.000235 -0.000235 +In 10.51751 7.27595 7.27595 -0.007326 0.004696 0.004696 +In 7.27595 10.51751 7.27595 0.004696 -0.007326 0.004696 +In 7.27595 7.27595 10.51751 0.004696 0.004696 -0.007326 +In 1.50906 10.27904 7.32128 0.004384 0.00045 -0.003939 +In 1.50906 7.32128 10.27904 0.004384 -0.003939 0.00045 +In 10.27904 1.50906 7.32128 0.00045 0.004384 -0.003939 +In 10.27904 7.32128 1.50906 0.00045 -0.003939 0.004384 +In 7.32128 1.50906 10.27904 -0.003939 0.004384 0.00045 +In 7.32128 10.27904 1.50906 -0.003939 0.00045 0.004384 +In 10.26145 10.26145 4.42686 -0.006396 -0.006396 -0.002236 +In 10.26145 4.42686 10.26145 -0.006396 -0.002236 -0.006396 +In 4.42686 10.26145 10.26145 -0.002236 -0.006396 -0.006396 +In 7.30894 7.30894 4.36893 0.006435 0.006435 -0.007351 +In 7.30894 4.36893 7.30894 0.006435 -0.007351 0.006435 +In 4.36893 7.30894 7.30894 -0.007351 0.006435 0.006435 +In 1.4377 1.4377 10.25516 0.005105 0.005105 0.006915 +In 1.4377 10.25516 1.4377 0.005105 0.006915 0.005105 +In 10.25516 1.4377 1.4377 0.006915 0.005105 0.005105 +In 1.49771 7.32994 4.36217 0.004578 -0.000349 0.00153 +In 1.49771 4.36217 7.32994 0.004578 0.00153 -0.000349 +In 7.32994 1.49771 4.36217 -0.000349 0.004578 0.00153 +In 4.36217 1.49771 7.32994 0.00153 0.004578 -0.000349 +In 7.32994 4.36217 1.49771 -0.000349 0.00153 0.004578 +In 4.36217 7.32994 1.49771 0.00153 -0.000349 0.004578 +In 10.23167 4.35874 4.35874 0.005817 -0.004016 -0.004016 +In 4.35874 10.23167 4.35874 -0.004016 0.005817 -0.004016 +In 4.35874 4.35874 10.23167 -0.004016 -0.004016 0.005817 +In 1.46421 1.46421 4.38507 0.002102 0.002102 -0.008114 +In 1.46421 4.38507 1.46421 0.002102 -0.008114 0.002102 +In 4.38507 1.46421 1.46421 -0.008114 0.002102 0.002102 +In 4.40956 4.40956 4.40956 -0.002722 -0.002722 -0.002722 +P 8.00113 8.00113 8.00113 -0.004455 -0.004455 -0.004455 +P 0.08563 8.79608 8.79608 -0.010974 0.000507 0.000507 +P 8.79608 0.08563 8.79608 0.000507 -0.010974 0.000507 +P 8.79608 8.79608 0.08563 0.000507 0.000507 -0.010974 +P 8.73875 8.73875 5.88896 0.002925 0.002925 -0.00332 +P 8.73875 5.88896 8.73875 0.002925 -0.00332 0.002925 +P 5.88896 8.73875 8.73875 -0.00332 0.002925 0.002925 +P 11.65035 11.65035 11.65035 0.003767 0.003767 0.003767 +P 0.01816 0.01816 5.8794 0.00814 0.00814 -0.002527 +P 0.01816 5.8794 0.01816 0.00814 -0.002527 0.00814 +P 5.8794 0.01816 0.01816 -0.002527 0.00814 0.00814 +P 0.08431 5.77263 5.77263 -0.007176 -0.004228 -0.004228 +P 5.77263 0.08431 5.77263 -0.004228 -0.007176 -0.004228 +P 5.77263 5.77263 0.08431 -0.004228 -0.004228 -0.007176 +P 5.86812 5.86812 5.86812 0.000277 0.000277 0.000277 +P 2.95171 0.01184 8.80122 0.001639 -0.002934 -0.000116 +P 2.95171 8.80122 0.01184 0.001639 -0.000116 -0.002934 +P 0.01184 2.95171 8.80122 -0.002934 0.001639 -0.000116 +P 0.01184 8.80122 2.95171 -0.002934 -0.000116 0.001639 +P 8.80122 2.95171 0.01184 -0.000116 0.001639 -0.002934 +P 8.80122 0.01184 2.95171 -0.000116 -0.002934 0.001639 +P 2.92467 8.78607 5.85204 0.002459 -0.008426 -0.001247 +P 2.92467 5.85204 8.78607 0.002459 -0.001247 -0.008426 +P 8.78607 2.92467 5.85204 -0.008426 0.002459 -0.001247 +P 5.85204 2.92467 8.78607 -0.001247 0.002459 -0.008426 +P 8.78607 5.85204 2.92467 -0.008426 -0.001247 0.002459 +P 5.85204 8.78607 2.92467 -0.001247 -0.008426 0.002459 +P 2.90561 2.90561 0.00029 0.005531 0.005531 0.00102 +P 2.90561 0.00029 2.90561 0.005531 0.00102 0.005531 +P 0.00029 2.90561 2.90561 0.00102 0.005531 0.005531 +P 2.93167 2.93167 5.83693 0.001645 0.001645 -0.002307 +P 2.93167 5.83693 2.93167 0.001645 -0.002307 0.001645 +P 5.83693 2.93167 2.93167 -0.002307 0.001645 0.001645 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39775836 stress="0.48668 0.00817 0.00817 0.00817 0.48668 0.00817 0.00817 0.00817 0.48668" pbc="T T T" +In 10.16518 10.16518 10.16518 0.001084 0.001084 0.001084 +In 10.51686 7.27668 7.27668 -0.006115 0.003431 0.003431 +In 7.27668 10.51686 7.27668 0.003431 -0.006115 0.003431 +In 7.27668 7.27668 10.51686 0.003431 0.003431 -0.006115 +In 1.50929 10.27917 7.32105 0.00326 -0.001539 -0.003703 +In 1.50929 7.32105 10.27917 0.00326 -0.003703 -0.001539 +In 10.27917 1.50929 7.32105 -0.001539 0.00326 -0.003703 +In 10.27917 7.32105 1.50929 -0.001539 -0.003703 0.00326 +In 7.32105 1.50929 10.27917 -0.003703 0.00326 -0.001539 +In 7.32105 10.27917 1.50929 -0.003703 -0.001539 0.00326 +In 10.26181 10.26181 4.42637 -0.004576 -0.004576 -0.000876 +In 10.26181 4.42637 10.26181 -0.004576 -0.000876 -0.004576 +In 4.42637 10.26181 10.26181 -0.000876 -0.004576 -0.004576 +In 7.30935 7.30935 4.36872 0.005477 0.005477 -0.005313 +In 7.30935 4.36872 7.30935 0.005477 -0.005313 0.005477 +In 4.36872 7.30935 7.30935 -0.005313 0.005477 0.005477 +In 1.43786 1.43786 10.25492 0.004388 0.004388 0.007067 +In 1.43786 10.25492 1.43786 0.004388 0.007067 0.004388 +In 10.25492 1.43786 1.43786 0.007067 0.004388 0.004388 +In 1.49758 7.32931 4.36222 0.002217 -0.000942 0.001944 +In 1.49758 4.36222 7.32931 0.002217 0.001944 -0.000942 +In 7.32931 1.49758 4.36222 -0.000942 0.002217 0.001944 +In 4.36222 1.49758 7.32931 0.001944 0.002217 -0.000942 +In 7.32931 4.36222 1.49758 -0.000942 0.001944 0.002217 +In 4.36222 7.32931 1.49758 0.001944 -0.000942 0.002217 +In 10.23139 4.35844 4.35844 0.002549 -0.002727 -0.002727 +In 4.35844 10.23139 4.35844 -0.002727 0.002549 -0.002727 +In 4.35844 4.35844 10.23139 -0.002727 -0.002727 0.002549 +In 1.46449 1.46449 4.38486 0.002037 0.002037 -0.007655 +In 1.46449 4.38486 1.46449 0.002037 -0.007655 0.002037 +In 4.38486 1.46449 1.46449 -0.007655 0.002037 0.002037 +In 4.41014 4.41014 4.41014 -0.001399 -0.001399 -0.001399 +P 7.99985 7.99985 7.99985 -0.003437 -0.003437 -0.003437 +P 0.08569 8.79633 8.79633 -0.008894 0.000818 0.000818 +P 8.79633 0.08569 8.79633 0.000818 -0.008894 0.000818 +P 8.79633 8.79633 0.08569 0.000818 0.000818 -0.008894 +P 8.73936 8.73936 5.88827 0.001844 0.001844 -0.003373 +P 8.73936 5.88827 8.73936 0.001844 -0.003373 0.001844 +P 5.88827 8.73936 8.73936 -0.003373 0.001844 0.001844 +P 11.65078 11.65078 11.65078 0.002792 0.002792 0.002792 +P 0.0186 0.0186 5.87931 0.006275 0.006275 -0.00354 +P 0.0186 5.87931 0.0186 0.006275 -0.00354 0.006275 +P 5.87931 0.0186 0.0186 -0.00354 0.006275 0.006275 +P 0.08311 5.77278 5.77278 -0.005365 -0.003147 -0.003147 +P 5.77278 0.08311 5.77278 -0.003147 -0.005365 -0.003147 +P 5.77278 5.77278 0.08311 -0.003147 -0.003147 -0.005365 +P 5.86869 5.86869 5.86869 0.00089 0.00089 0.00089 +P 2.95176 0.01193 8.80107 0.001627 -0.001868 -0.000657 +P 2.95176 8.80107 0.01193 0.001627 -0.000657 -0.001868 +P 0.01193 2.95176 8.80107 -0.001868 0.001627 -0.000657 +P 0.01193 8.80107 2.95176 -0.001868 -0.000657 0.001627 +P 8.80107 2.95176 0.01193 -0.000657 0.001627 -0.001868 +P 8.80107 0.01193 2.95176 -0.000657 -0.001868 0.001627 +P 2.92443 8.7855 5.85186 0.0026 -0.005018 -0.001436 +P 2.92443 5.85186 8.7855 0.0026 -0.001436 -0.005018 +P 8.7855 2.92443 5.85186 -0.005018 0.0026 -0.001436 +P 5.85186 2.92443 8.7855 -0.001436 0.0026 -0.005018 +P 8.7855 5.85186 2.92443 -0.005018 -0.001436 0.0026 +P 5.85186 8.7855 2.92443 -0.001436 -0.005018 0.0026 +P 2.90568 2.90568 0.00021 0.004665 0.004665 0.001692 +P 2.90568 0.00021 2.90568 0.004665 0.001692 0.004665 +P 0.00021 2.90568 2.90568 0.001692 0.004665 0.004665 +P 2.93199 2.93199 5.83652 0.000419 0.000419 -0.000885 +P 2.93199 5.83652 2.93199 0.000419 -0.000885 0.000419 +P 5.83652 2.93199 2.93199 -0.000885 0.000419 0.000419 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3978692 stress="0.48012 0.04023 0.04023 0.04023 0.48012 0.04023 0.04023 0.04023 0.48012" pbc="T T T" +In 10.16633 10.16633 10.16633 0.004203 0.004203 0.004203 +In 10.51491 7.27886 7.27886 -0.00184 -0.001353 -0.001353 +In 7.27886 10.51491 7.27886 -0.001353 -0.00184 -0.001353 +In 7.27886 7.27886 10.51491 -0.001353 -0.001353 -0.00184 +In 1.50999 10.27957 7.32037 -0.000319 -0.007994 -0.002635 +In 1.50999 7.32037 10.27957 -0.000319 -0.002635 -0.007994 +In 10.27957 1.50999 7.32037 -0.007994 -0.000319 -0.002635 +In 10.27957 7.32037 1.50999 -0.007994 -0.002635 -0.000319 +In 7.32037 1.50999 10.27957 -0.002635 -0.000319 -0.007994 +In 7.32037 10.27957 1.50999 -0.002635 -0.007994 -0.000319 +In 10.2629 10.2629 4.42489 -0.000325 -0.000325 0.004237 +In 10.2629 4.42489 10.2629 -0.000325 0.004237 -0.000325 +In 4.42489 10.2629 10.2629 0.004237 -0.000325 -0.000325 +In 7.31057 7.31057 4.36811 0.001988 0.001988 0.000428 +In 7.31057 4.36811 7.31057 0.001988 0.000428 0.001988 +In 4.36811 7.31057 7.31057 0.000428 0.001988 0.001988 +In 1.43837 1.43837 10.2542 0.002216 0.002216 0.008851 +In 1.43837 10.2542 1.43837 0.002216 0.008851 0.002216 +In 10.2542 1.43837 1.43837 0.008851 0.002216 0.002216 +In 1.49719 7.32744 4.36236 -0.004375 -0.001556 0.003267 +In 1.49719 4.36236 7.32744 -0.004375 0.003267 -0.001556 +In 7.32744 1.49719 4.36236 -0.001556 -0.004375 0.003267 +In 4.36236 1.49719 7.32744 0.003267 -0.004375 -0.001556 +In 7.32744 4.36236 1.49719 -0.001556 0.003267 -0.004375 +In 4.36236 7.32744 1.49719 0.003267 -0.001556 -0.004375 +In 10.23056 4.35754 4.35754 -0.005755 0.00173 0.00173 +In 4.35754 10.23056 4.35754 0.00173 -0.005755 0.00173 +In 4.35754 4.35754 10.23056 0.00173 0.00173 -0.005755 +In 1.46534 1.46534 4.38422 0.001228 0.001228 -0.006403 +In 1.46534 4.38422 1.46534 0.001228 -0.006403 0.001228 +In 4.38422 1.46534 1.46534 -0.006403 0.001228 0.001228 +In 4.41188 4.41188 4.41188 0.001265 0.001265 0.001265 +P 7.99601 7.99601 7.99601 -0.000322 -0.000322 -0.000322 +P 0.08585 8.79708 8.79708 -0.00276 0.001769 0.001769 +P 8.79708 0.08585 8.79708 0.001769 -0.00276 0.001769 +P 8.79708 8.79708 0.08585 0.001769 0.001769 -0.00276 +P 8.74121 8.74121 5.88619 -0.00138 -0.00138 -0.003434 +P 8.74121 5.88619 8.74121 -0.00138 -0.003434 -0.00138 +P 5.88619 8.74121 8.74121 -0.003434 -0.00138 -0.00138 +P 11.65207 11.65207 11.65207 -8.0e-5 -8.0e-5 -8.0e-5 +P 0.0199 0.0199 5.87904 0.000772 0.000772 -0.006506 +P 0.0199 5.87904 0.0199 0.000772 -0.006506 0.000772 +P 5.87904 0.0199 0.0199 -0.006506 0.000772 0.000772 +P 0.07949 5.77326 5.77326 0.000379 -3.0e-5 -3.0e-5 +P 5.77326 0.07949 5.77326 -3.0e-5 0.000379 -3.0e-5 +P 5.77326 5.77326 0.07949 -3.0e-5 -3.0e-5 0.000379 +P 5.8704 5.8704 5.8704 0.002633 0.002633 0.002633 +P 2.95191 0.01219 8.80063 0.001688 0.001281 -0.002244 +P 2.95191 8.80063 0.01219 0.001688 -0.002244 0.001281 +P 0.01219 2.95191 8.80063 0.001281 0.001688 -0.002244 +P 0.01219 8.80063 2.95191 0.001281 -0.002244 0.001688 +P 8.80063 2.95191 0.01219 -0.002244 0.001688 0.001281 +P 8.80063 0.01219 2.95191 -0.002244 0.001281 0.001688 +P 2.92368 8.7838 5.8513 0.003027 0.005216 -0.001897 +P 2.92368 5.8513 8.7838 0.003027 -0.001897 0.005216 +P 8.7838 2.92368 5.8513 0.005216 0.003027 -0.001897 +P 5.8513 2.92368 8.7838 -0.001897 0.003027 0.005216 +P 8.7838 5.8513 2.92368 0.005216 -0.001897 0.003027 +P 5.8513 8.7838 2.92368 -0.001897 0.005216 0.003027 +P 2.90586 2.90586 -1.0e-5 0.002073 0.002073 0.003777 +P 2.90586 -1.0e-5 2.90586 0.002073 0.003777 0.002073 +P -1.0e-5 2.90586 2.90586 0.003777 0.002073 0.002073 +P 2.93294 2.93294 5.83527 -0.003197 -0.003197 0.003429 +P 2.93294 5.83527 2.93294 -0.003197 0.003429 -0.003197 +P 5.83527 2.93294 2.93294 0.003429 -0.003197 -0.003197 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39795675 stress="0.47583 0.03255 0.03255 0.03255 0.47583 0.03255 0.03255 0.03255 0.47583" pbc="T T T" +In 10.1669 10.1669 10.1669 0.00392 0.00392 0.00392 +In 10.51433 7.27926 7.27926 -0.001224 -0.00102 -0.00102 +In 7.27926 10.51433 7.27926 -0.00102 -0.001224 -0.00102 +In 7.27926 7.27926 10.51433 -0.00102 -0.00102 -0.001224 +In 1.51012 10.27907 7.32002 -0.001861 -0.002463 -0.001129 +In 1.51012 7.32002 10.27907 -0.001861 -0.001129 -0.002463 +In 10.27907 1.51012 7.32002 -0.002463 -0.001861 -0.001129 +In 10.27907 7.32002 1.51012 -0.002463 -0.001129 -0.001861 +In 7.32002 1.51012 10.27907 -0.001129 -0.001861 -0.002463 +In 7.32002 10.27907 1.51012 -0.001129 -0.002463 -0.001861 +In 10.26312 10.26312 4.42487 0.000644 0.000644 0.001309 +In 10.26312 4.42487 10.26312 0.000644 0.001309 0.000644 +In 4.42487 10.26312 10.26312 0.001309 0.000644 0.000644 +In 7.31099 7.31099 4.368 -0.000382 -0.000382 -0.000256 +In 7.31099 4.368 7.31099 -0.000382 -0.000256 -0.000382 +In 4.368 7.31099 7.31099 -0.000256 -0.000382 -0.000382 +In 1.43865 1.43865 10.25469 0.001951 0.001951 0.00317 +In 1.43865 10.25469 1.43865 0.001951 0.00317 0.001951 +In 10.25469 1.43865 1.43865 0.00317 0.001951 0.001951 +In 1.49678 7.3269 4.36263 -0.0024 -0.000136 0.002062 +In 1.49678 4.36263 7.3269 -0.0024 0.002062 -0.000136 +In 7.3269 1.49678 4.36263 -0.000136 -0.0024 0.002062 +In 4.36263 1.49678 7.3269 0.002062 -0.0024 -0.000136 +In 7.3269 4.36263 1.49678 -0.000136 0.002062 -0.0024 +In 4.36263 7.3269 1.49678 0.002062 -0.000136 -0.0024 +In 10.22994 4.35747 4.35747 -0.001255 0.001521 0.001521 +In 4.35747 10.22994 4.35747 0.001521 -0.001255 0.001521 +In 4.35747 4.35747 10.22994 0.001521 0.001521 -0.001255 +In 1.46562 1.46562 4.3836 0.001071 0.001071 -0.001847 +In 1.46562 4.3836 1.46562 0.001071 -0.001847 0.001071 +In 4.3836 1.46562 1.46562 -0.001847 0.001071 0.001071 +In 4.41237 4.41237 4.41237 0.000571 0.000571 0.000571 +P 7.99512 7.99512 7.99512 -9.4e-5 -9.4e-5 -9.4e-5 +P 0.08569 8.79738 8.79738 -0.001426 -0.000131 -0.000131 +P 8.79738 0.08569 8.79738 -0.000131 -0.001426 -0.000131 +P 8.79738 8.79738 0.08569 -0.000131 -0.000131 -0.001426 +P 8.74152 8.74152 5.88546 -0.000716 -0.000716 -0.000506 +P 8.74152 5.88546 8.74152 -0.000716 -0.000506 -0.000716 +P 5.88546 8.74152 8.74152 -0.000506 -0.000716 -0.000716 +P 11.65236 11.65236 11.65236 0.000694 0.000694 0.000694 +P 0.02025 0.02025 5.8785 -3.4e-5 -3.4e-5 -0.002035 +P 0.02025 5.8785 0.02025 -3.4e-5 -0.002035 -3.4e-5 +P 5.8785 0.02025 0.02025 -0.002035 -3.4e-5 -3.4e-5 +P 0.0787 5.77336 5.77336 -0.000538 0.000625 0.000625 +P 5.77336 0.0787 5.77336 0.000625 -0.000538 0.000625 +P 5.77336 5.77336 0.0787 0.000625 0.000625 -0.000538 +P 5.87098 5.87098 5.87098 0.002068 0.002068 0.002068 +P 2.95207 0.01235 8.80037 -0.00127 -0.000451 -0.000564 +P 2.95207 8.80037 0.01235 -0.00127 -0.000564 -0.000451 +P 0.01235 2.95207 8.80037 -0.000451 -0.00127 -0.000564 +P 0.01235 8.80037 2.95207 -0.000451 -0.000564 -0.00127 +P 8.80037 2.95207 0.01235 -0.000564 -0.00127 -0.000451 +P 8.80037 0.01235 2.95207 -0.000564 -0.000451 -0.00127 +P 2.92374 8.7838 5.85103 0.001177 0.000369 -0.001087 +P 2.92374 5.85103 8.7838 0.001177 -0.001087 0.000369 +P 8.7838 2.92374 5.85103 0.000369 0.001177 -0.001087 +P 5.85103 2.92374 8.7838 -0.001087 0.001177 0.000369 +P 8.7838 5.85103 2.92374 0.000369 -0.001087 0.001177 +P 5.85103 8.7838 2.92374 -0.001087 0.000369 0.001177 +P 2.90605 2.90605 0.00022 0.002752 0.002752 0.000728 +P 2.90605 0.00022 2.90605 0.002752 0.000728 0.002752 +P 0.00022 2.90605 2.90605 0.000728 0.002752 0.002752 +P 2.93292 2.93292 5.83524 -0.001482 -0.001482 0.002622 +P 2.93292 5.83524 2.93292 -0.001482 0.002622 -0.001482 +P 5.83524 2.93292 2.93292 0.002622 -0.001482 -0.001482 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39796344 stress="0.47535 0.02821 0.02821 0.02821 0.47535 0.02821 0.02821 0.02821 0.47535" pbc="T T T" +In 10.16724 10.16724 10.16724 0.003584 0.003584 0.003584 +In 10.51399 7.27949 7.27949 -0.000674 -0.000916 -0.000916 +In 7.27949 10.51399 7.27949 -0.000916 -0.000674 -0.000916 +In 7.27949 7.27949 10.51399 -0.000916 -0.000916 -0.000674 +In 1.5102 10.27877 7.31981 -0.002818 0.00096 -0.000129 +In 1.5102 7.31981 10.27877 -0.002818 -0.000129 0.00096 +In 10.27877 1.5102 7.31981 0.00096 -0.002818 -0.000129 +In 10.27877 7.31981 1.5102 0.00096 -0.000129 -0.002818 +In 7.31981 1.5102 10.27877 -0.000129 -0.002818 0.00096 +In 7.31981 10.27877 1.5102 -0.000129 0.00096 -0.002818 +In 10.26326 10.26326 4.42486 0.001155 0.001155 -0.000434 +In 10.26326 4.42486 10.26326 0.001155 -0.000434 0.001155 +In 4.42486 10.26326 10.26326 -0.000434 0.001155 0.001155 +In 7.31125 7.31125 4.36794 -0.001923 -0.001923 -0.000656 +In 7.31125 4.36794 7.31125 -0.001923 -0.000656 -0.001923 +In 4.36794 7.31125 7.31125 -0.000656 -0.001923 -0.001923 +In 1.43882 1.43882 10.25499 0.001722 0.001722 -0.000342 +In 1.43882 10.25499 1.43882 0.001722 -0.000342 0.001722 +In 10.25499 1.43882 1.43882 -0.000342 0.001722 0.001722 +In 1.49653 7.32658 4.3628 -0.001109 0.000854 0.001277 +In 1.49653 4.3628 7.32658 -0.001109 0.001277 0.000854 +In 7.32658 1.49653 4.3628 0.000854 -0.001109 0.001277 +In 4.3628 1.49653 7.32658 0.001277 -0.001109 0.000854 +In 7.32658 4.3628 1.49653 0.000854 0.001277 -0.001109 +In 4.3628 7.32658 1.49653 0.001277 0.000854 -0.001109 +In 10.22957 4.35742 4.35742 0.001603 0.001409 0.001409 +In 4.35742 10.22957 4.35742 0.001409 0.001603 0.001409 +In 4.35742 4.35742 10.22957 0.001409 0.001409 0.001603 +In 1.46579 1.46579 4.38323 0.000903 0.000903 0.001033 +In 1.46579 4.38323 1.46579 0.000903 0.001033 0.000903 +In 4.38323 1.46579 1.46579 0.001033 0.000903 0.000903 +In 4.41266 4.41266 4.41266 2.6e-5 2.6e-5 2.6e-5 +P 7.99458 7.99458 7.99458 5.7e-5 5.7e-5 5.7e-5 +P 0.08559 8.79756 8.79756 -0.000612 -0.001281 -0.001281 +P 8.79756 0.08559 8.79756 -0.001281 -0.000612 -0.001281 +P 8.79756 8.79756 0.08559 -0.001281 -0.001281 -0.000612 +P 8.74171 8.74171 5.88503 -0.000328 -0.000328 0.001239 +P 8.74171 5.88503 8.74171 -0.000328 0.001239 -0.000328 +P 5.88503 8.74171 8.74171 0.001239 -0.000328 -0.000328 +P 11.65253 11.65253 11.65253 0.00115 0.00115 0.00115 +P 0.02046 0.02046 5.87817 -0.000545 -0.000545 0.000623 +P 0.02046 5.87817 0.02046 -0.000545 0.000623 -0.000545 +P 5.87817 0.02046 0.02046 0.000623 -0.000545 -0.000545 +P 0.07822 5.77343 5.77343 -0.001038 0.001011 0.001011 +P 5.77343 0.07822 5.77343 0.001011 -0.001038 0.001011 +P 5.77343 5.77343 0.07822 0.001011 0.001011 -0.001038 +P 5.87133 5.87133 5.87133 0.001706 0.001706 0.001706 +P 2.95217 0.01244 8.80021 -0.003006 -0.001499 0.000454 +P 2.95217 8.80021 0.01244 -0.003006 0.000454 -0.001499 +P 0.01244 2.95217 8.80021 -0.001499 -0.003006 0.000454 +P 0.01244 8.80021 2.95217 -0.001499 0.000454 -0.003006 +P 8.80021 2.95217 0.01244 0.000454 -0.003006 -0.001499 +P 8.80021 0.01244 2.95217 0.000454 -0.001499 -0.003006 +P 2.92377 8.7838 5.85087 7.6e-5 -0.002512 -0.000578 +P 2.92377 5.85087 8.7838 7.6e-5 -0.000578 -0.002512 +P 8.7838 2.92377 5.85087 -0.002512 7.6e-5 -0.000578 +P 5.85087 2.92377 8.7838 -0.000578 7.6e-5 -0.002512 +P 8.7838 5.85087 2.92377 -0.002512 -0.000578 7.6e-5 +P 5.85087 8.7838 2.92377 -0.000578 -0.002512 7.6e-5 +P 2.90617 2.90617 0.00036 0.003127 0.003127 -0.00108 +P 2.90617 0.00036 2.90617 0.003127 -0.00108 0.003127 +P 0.00036 2.90617 2.90617 -0.00108 0.003127 0.003127 +P 2.93291 2.93291 5.83522 -0.00046 -0.00046 0.002123 +P 2.93291 5.83522 2.93291 -0.00046 0.002123 -0.00046 +P 5.83522 2.93291 2.93291 0.002123 -0.00046 -0.00046 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39799003 stress="0.47868 0.03558 0.03558 0.03558 0.47868 0.03558 0.03558 0.03558 0.47868" pbc="T T T" +In 10.1677 10.1677 10.1677 0.002141 0.002141 0.002141 +In 10.51377 7.27953 7.27953 -0.001365 0.000153 0.000153 +In 7.27953 10.51377 7.27953 0.000153 -0.001365 0.000153 +In 7.27953 7.27953 10.51377 0.000153 0.000153 -0.001365 +In 1.51001 10.27871 7.31971 -0.001865 -0.000128 -0.00036 +In 1.51001 7.31971 10.27871 -0.001865 -0.00036 -0.000128 +In 10.27871 1.51001 7.31971 -0.000128 -0.001865 -0.00036 +In 10.27871 7.31971 1.51001 -0.000128 -0.00036 -0.001865 +In 7.31971 1.51001 10.27871 -0.00036 -0.001865 -0.000128 +In 7.31971 10.27871 1.51001 -0.00036 -0.000128 -0.001865 +In 10.26341 10.26341 4.42482 0.000449 0.000449 -0.001674 +In 10.26341 4.42482 10.26341 0.000449 -0.001674 0.000449 +In 4.42482 10.26341 10.26341 -0.001674 0.000449 0.000449 +In 7.31121 7.31121 4.36786 -0.00102 -0.00102 -0.000259 +In 7.31121 4.36786 7.31121 -0.00102 -0.000259 -0.00102 +In 4.36786 7.31121 7.31121 -0.000259 -0.00102 -0.00102 +In 1.43904 1.43904 10.25509 0.001746 0.001746 -0.0006 +In 1.43904 10.25509 1.43904 0.001746 -0.0006 0.001746 +In 10.25509 1.43904 1.43904 -0.0006 0.001746 0.001746 +In 1.49633 7.3265 4.36298 -0.001481 0.001368 -0.000652 +In 1.49633 4.36298 7.3265 -0.001481 -0.000652 0.001368 +In 7.3265 1.49633 4.36298 0.001368 -0.001481 -0.000652 +In 4.36298 1.49633 7.3265 -0.000652 -0.001481 0.001368 +In 7.3265 4.36298 1.49633 0.001368 -0.000652 -0.001481 +In 4.36298 7.3265 1.49633 -0.000652 0.001368 -0.001481 +In 10.22954 4.35752 4.35752 -0.000193 0.001898 0.001898 +In 4.35752 10.22954 4.35752 0.001898 -0.000193 0.001898 +In 4.35752 4.35752 10.22954 0.001898 0.001898 -0.000193 +In 1.46594 1.46594 4.38314 0.000771 0.000771 0.001959 +In 1.46594 4.38314 1.46594 0.000771 0.001959 0.000771 +In 4.38314 1.46594 1.46594 0.001959 0.000771 0.000771 +In 4.4128 4.4128 4.4128 0.000206 0.000206 0.000206 +P 7.99434 7.99434 7.99434 0.000118 0.000118 0.000118 +P 0.08549 8.79753 8.79753 -0.001237 -0.000759 -0.000759 +P 8.79753 0.08549 8.79753 -0.000759 -0.001237 -0.000759 +P 8.79753 8.79753 0.08549 -0.000759 -0.000759 -0.001237 +P 8.74177 8.74177 5.88494 -0.000561 -0.000561 9.3e-5 +P 8.74177 5.88494 8.74177 -0.000561 9.3e-5 -0.000561 +P 5.88494 8.74177 8.74177 9.3e-5 -0.000561 -0.000561 +P 11.6527 11.6527 11.6527 0.002862 0.002862 0.002862 +P 0.02051 0.02051 5.87808 -9.3e-5 -9.3e-5 6.4e-5 +P 0.02051 5.87808 0.02051 -9.3e-5 6.4e-5 -9.3e-5 +P 5.87808 0.02051 0.02051 6.4e-5 -9.3e-5 -9.3e-5 +P 0.07792 5.77354 5.77354 -0.000213 0.000577 0.000577 +P 5.77354 0.07792 5.77354 0.000577 -0.000213 0.000577 +P 5.77354 5.77354 0.07792 0.000577 0.000577 -0.000213 +P 5.87163 5.87163 5.87163 -0.000339 -0.000339 -0.000339 +P 2.95196 0.01236 8.80018 -0.001559 -0.001064 0.000196 +P 2.95196 8.80018 0.01236 -0.001559 0.000196 -0.001064 +P 0.01236 2.95196 8.80018 -0.001064 -0.001559 0.000196 +P 0.01236 8.80018 2.95196 -0.001064 0.000196 -0.001559 +P 8.80018 2.95196 0.01236 0.000196 -0.001559 -0.001064 +P 8.80018 0.01236 2.95196 0.000196 -0.001064 -0.001559 +P 2.92379 8.78359 5.85075 -0.00092 -0.000521 0.000469 +P 2.92379 5.85075 8.78359 -0.00092 0.000469 -0.000521 +P 8.78359 2.92379 5.85075 -0.000521 -0.00092 0.000469 +P 5.85075 2.92379 8.78359 0.000469 -0.00092 -0.000521 +P 8.78359 5.85075 2.92379 -0.000521 0.000469 -0.00092 +P 5.85075 8.78359 2.92379 0.000469 -0.000521 -0.00092 +P 2.90648 2.90648 0.00033 0.001302 0.001302 -0.000244 +P 2.90648 0.00033 2.90648 0.001302 -0.000244 0.001302 +P 0.00033 2.90648 2.90648 -0.000244 0.001302 0.001302 +P 2.93286 2.93286 5.83539 0.000727 0.000727 0.001342 +P 2.93286 5.83539 2.93286 0.000727 0.001342 0.000727 +P 5.83539 2.93286 2.93286 0.001342 0.000727 0.000727 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39799685 stress="0.48159 0.0455 0.0455 0.0455 0.48159 0.0455 0.0455 0.0455 0.48159" pbc="T T T" +In 10.16825 10.16825 10.16825 -0.000692 -0.000692 -0.000692 +In 10.51351 7.27957 7.27957 -0.001521 0.001433 0.001433 +In 7.27957 10.51351 7.27957 0.001433 -0.001521 0.001433 +In 7.27957 7.27957 10.51351 0.001433 0.001433 -0.001521 +In 1.50977 10.27864 7.31958 0.000173 -0.001215 -0.000239 +In 1.50977 7.31958 10.27864 0.000173 -0.000239 -0.001215 +In 10.27864 1.50977 7.31958 -0.001215 0.000173 -0.000239 +In 10.27864 7.31958 1.50977 -0.001215 -0.000239 0.000173 +In 7.31958 1.50977 10.27864 -0.000239 0.000173 -0.001215 +In 7.31958 10.27864 1.50977 -0.000239 -0.001215 0.000173 +In 10.2636 10.2636 4.42477 -0.001008 -0.001008 -0.00298 +In 10.2636 4.42477 10.2636 -0.001008 -0.00298 -0.001008 +In 4.42477 10.2636 10.2636 -0.00298 -0.001008 -0.001008 +In 7.31115 7.31115 4.36776 0.000348 0.000348 0.000551 +In 7.31115 4.36776 7.31115 0.000348 0.000551 0.000348 +In 4.36776 7.31115 7.31115 0.000551 0.000348 0.000348 +In 1.4393 1.4393 10.25522 0.000986 0.000986 -0.001272 +In 1.4393 10.25522 1.4393 0.000986 -0.001272 0.000986 +In 10.25522 1.4393 1.4393 -0.001272 0.000986 0.000986 +In 1.49608 7.32641 4.3632 -0.001302 0.002166 -0.003578 +In 1.49608 4.3632 7.32641 -0.001302 -0.003578 0.002166 +In 7.32641 1.49608 4.3632 0.002166 -0.001302 -0.003578 +In 4.3632 1.49608 7.32641 -0.003578 -0.001302 0.002166 +In 7.32641 4.3632 1.49608 0.002166 -0.003578 -0.001302 +In 4.3632 7.32641 1.49608 -0.003578 0.002166 -0.001302 +In 10.2295 4.35763 4.35763 -0.002355 0.002115 0.002115 +In 4.35763 10.2295 4.35763 0.002115 -0.002355 0.002115 +In 4.35763 4.35763 10.2295 0.002115 0.002115 -0.002355 +In 1.46613 1.46613 4.38304 5.0e-5 5.0e-5 0.003383 +In 1.46613 4.38304 1.46613 5.0e-5 0.003383 5.0e-5 +In 4.38304 1.46613 1.46613 0.003383 5.0e-5 5.0e-5 +In 4.41296 4.41296 4.41296 -4.5e-5 -4.5e-5 -4.5e-5 +P 7.99405 7.99405 7.99405 0.000234 0.000234 0.000234 +P 0.08537 8.7975 8.7975 -0.002014 -8.9e-5 -8.9e-5 +P 8.7975 0.08537 8.7975 -8.9e-5 -0.002014 -8.9e-5 +P 8.7975 8.7975 0.08537 -8.9e-5 -8.9e-5 -0.002014 +P 8.74185 8.74185 5.88482 -0.000823 -0.000823 -0.001286 +P 8.74185 5.88482 8.74185 -0.000823 -0.001286 -0.000823 +P 5.88482 8.74185 8.74185 -0.001286 -0.000823 -0.000823 +P 11.65291 11.65291 11.65291 0.004985 0.004985 0.004985 +P 0.02058 0.02058 5.87796 0.000558 0.000558 -0.000581 +P 0.02058 5.87796 0.02058 0.000558 -0.000581 0.000558 +P 5.87796 0.02058 0.02058 -0.000581 0.000558 0.000558 +P 0.07755 5.77368 5.77368 0.000816 7.8e-5 7.8e-5 +P 5.77368 0.07755 5.77368 7.8e-5 0.000816 7.8e-5 +P 5.77368 5.77368 0.07755 7.8e-5 7.8e-5 0.000816 +P 5.872 5.872 5.872 -0.002806 -0.002806 -0.002806 +P 2.95171 0.01226 8.80013 0.000196 -0.000508 -0.000127 +P 2.95171 8.80013 0.01226 0.000196 -0.000127 -0.000508 +P 0.01226 2.95171 8.80013 -0.000508 0.000196 -0.000127 +P 0.01226 8.80013 2.95171 -0.000508 -0.000127 0.000196 +P 8.80013 2.95171 0.01226 -0.000127 0.000196 -0.000508 +P 8.80013 0.01226 2.95171 -0.000127 -0.000508 0.000196 +P 2.92382 8.78334 5.8506 -0.002106 0.001985 0.001753 +P 2.92382 5.8506 8.78334 -0.002106 0.001753 0.001985 +P 8.78334 2.92382 5.8506 0.001985 -0.002106 0.001753 +P 5.8506 2.92382 8.78334 0.001753 -0.002106 0.001985 +P 8.78334 5.8506 2.92382 0.001985 0.001753 -0.002106 +P 5.8506 8.78334 2.92382 0.001753 0.001985 -0.002106 +P 2.90686 2.90686 0.0003 -0.000892 -0.000892 0.000772 +P 2.90686 0.0003 2.90686 -0.000892 0.000772 -0.000892 +P 0.0003 2.90686 2.90686 0.000772 -0.000892 -0.000892 +P 2.93281 2.93281 5.83559 0.002219 0.002219 0.000463 +P 2.93281 5.83559 2.93281 0.002219 0.000463 0.002219 +P 5.83559 2.93281 2.93281 0.000463 0.002219 0.002219 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.37811242 stress="0.55548 -0.05371 -0.05371 -0.05371 0.55548 -0.05371 -0.05371 -0.05371 0.55548" pbc="T T T" +In 10.16241 10.16241 10.16241 0.005786 0.005786 0.005786 +In 10.53694 7.26462 7.26462 -0.097804 0.011547 0.011547 +In 7.26462 10.53694 7.26462 0.011547 -0.097804 0.011547 +In 7.26462 7.26462 10.53694 0.011547 0.011547 -0.097804 +In 1.51639 10.2771 7.31474 -0.031939 0.019772 0.017084 +In 1.51639 7.31474 10.2771 -0.031939 0.017084 0.019772 +In 10.2771 1.51639 7.31474 0.019772 -0.031939 0.017084 +In 10.2771 7.31474 1.51639 0.019772 0.017084 -0.031939 +In 7.31474 1.51639 10.2771 0.017084 -0.031939 0.019772 +In 7.31474 10.2771 1.51639 0.017084 0.019772 -0.031939 +In 10.26182 10.26182 4.42409 -0.029909 -0.029909 0.027519 +In 10.26182 4.42409 10.26182 -0.029909 0.027519 -0.029909 +In 4.42409 10.26182 10.26182 0.027519 -0.029909 -0.029909 +In 7.2985 7.2985 4.36332 0.032861 0.032861 0.073052 +In 7.2985 4.36332 7.2985 0.032861 0.073052 0.032861 +In 4.36332 7.2985 7.2985 0.073052 0.032861 0.032861 +In 1.44248 1.44248 10.25841 -0.009871 -0.009871 0.017958 +In 1.44248 10.25841 1.44248 -0.009871 0.017958 -0.009871 +In 10.25841 1.44248 1.44248 0.017958 -0.009871 -0.009871 +In 1.50973 7.33254 4.35703 -0.052091 0.004366 0.039485 +In 1.50973 4.35703 7.33254 -0.052091 0.039485 0.004366 +In 7.33254 1.50973 4.35703 0.004366 -0.052091 0.039485 +In 4.35703 1.50973 7.33254 0.039485 -0.052091 0.004366 +In 7.33254 4.35703 1.50973 0.004366 0.039485 -0.052091 +In 4.35703 7.33254 1.50973 0.039485 0.004366 -0.052091 +In 10.22855 4.35936 4.35936 0.055839 0.011441 0.011441 +In 4.35936 10.22855 4.35936 0.011441 0.055839 0.011441 +In 4.35936 4.35936 10.22855 0.011441 0.011441 0.055839 +In 1.47191 1.47191 4.38869 -0.041793 -0.041793 -0.020419 +In 1.47191 4.38869 1.47191 -0.041793 -0.020419 -0.041793 +In 4.38869 1.47191 1.47191 -0.020419 -0.041793 -0.041793 +In 4.39936 4.39936 4.39936 0.034137 0.034137 0.034137 +P 7.99656 7.99656 7.99656 0.041423 0.041423 0.041423 +P 0.09056 8.79435 8.79435 -0.011875 -0.009849 -0.009849 +P 8.79435 0.09056 8.79435 -0.009849 -0.011875 -0.009849 +P 8.79435 8.79435 0.09056 -0.009849 -0.009849 -0.011875 +P 8.72702 8.72702 5.8908 0.034076 0.034076 0.018549 +P 8.72702 5.8908 8.72702 0.034076 0.018549 0.034076 +P 5.8908 8.72702 8.72702 0.018549 0.034076 0.034076 +P 11.65265 11.65265 11.65265 -0.007642 -0.007642 -0.007642 +P 0.02139 0.02139 5.87589 -0.005245 -0.005245 0.009062 +P 0.02139 5.87589 0.02139 -0.005245 0.009062 -0.005245 +P 5.87589 0.02139 0.02139 0.009062 -0.005245 -0.005245 +P 0.10574 5.75877 5.75877 -0.047699 0.050665 0.050665 +P 5.75877 0.10574 5.75877 0.050665 -0.047699 0.050665 +P 5.75877 5.75877 0.10574 0.050665 0.050665 -0.047699 +P 5.85674 5.85674 5.85674 0.007284 0.007284 0.007284 +P 2.95184 0.01848 8.79704 0.00384 -0.047633 0.027844 +P 2.95184 8.79704 0.01848 0.00384 0.027844 -0.047633 +P 0.01848 2.95184 8.79704 -0.047633 0.00384 0.027844 +P 0.01848 8.79704 2.95184 -0.047633 0.027844 0.00384 +P 8.79704 2.95184 0.01848 0.027844 0.00384 -0.047633 +P 8.79704 0.01848 2.95184 0.027844 -0.047633 0.00384 +P 2.93373 8.78311 5.84821 -0.053928 0.01174 0.020095 +P 2.93373 5.84821 8.78311 -0.053928 0.020095 0.01174 +P 8.78311 2.93373 5.84821 0.01174 -0.053928 0.020095 +P 5.84821 2.93373 8.78311 0.020095 -0.053928 0.01174 +P 8.78311 5.84821 2.93373 0.01174 0.020095 -0.053928 +P 5.84821 8.78311 2.93373 0.020095 0.01174 -0.053928 +P 2.91258 2.91258 0.00256 -0.03194 -0.03194 0.016135 +P 2.91258 0.00256 2.91258 -0.03194 0.016135 -0.03194 +P 0.00256 2.91258 2.91258 0.016135 -0.03194 -0.03194 +P 2.93406 2.93406 5.84108 -0.00479 -0.00479 -0.052962 +P 2.93406 5.84108 2.93406 -0.00479 -0.052962 -0.00479 +P 5.84108 2.93406 2.93406 -0.052962 -0.00479 -0.00479 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38279259 stress="0.52968 0.1406 0.1406 0.1406 0.52968 0.1406 0.1406 0.1406 0.52968" pbc="T T T" +In 10.16246 10.16246 10.16246 0.00738 0.00738 0.00738 +In 10.53272 7.265 7.265 -0.054239 0.008904 0.008904 +In 7.265 10.53272 7.265 0.008904 -0.054239 0.008904 +In 7.265 7.265 10.53272 0.008904 0.008904 -0.054239 +In 1.51548 10.27715 7.3148 -0.027454 0.027641 0.023643 +In 1.51548 7.3148 10.27715 -0.027454 0.023643 0.027641 +In 10.27715 1.51548 7.3148 0.027641 -0.027454 0.023643 +In 10.27715 7.3148 1.51548 0.027641 0.023643 -0.027454 +In 7.3148 1.51548 10.27715 0.023643 -0.027454 0.027641 +In 7.3148 10.27715 1.51548 0.023643 0.027641 -0.027454 +In 10.2603 10.2603 4.4245 -0.012142 -0.012142 0.031146 +In 10.2603 4.4245 10.2603 -0.012142 0.031146 -0.012142 +In 4.4245 10.2603 10.2603 0.031146 -0.012142 -0.012142 +In 7.29932 7.29932 4.36801 0.030407 0.030407 0.009314 +In 7.29932 4.36801 7.29932 0.030407 0.009314 0.030407 +In 4.36801 7.29932 7.29932 0.009314 0.030407 0.030407 +In 1.44186 1.44186 10.25903 -0.001538 -0.001538 0.0133 +In 1.44186 10.25903 1.44186 -0.001538 0.0133 -0.001538 +In 10.25903 1.44186 1.44186 0.0133 -0.001538 -0.001538 +In 1.50712 7.33453 4.36141 -0.024277 -0.033363 -0.032068 +In 1.50712 4.36141 7.33453 -0.024277 -0.032068 -0.033363 +In 7.33453 1.50712 4.36141 -0.033363 -0.024277 -0.032068 +In 4.36141 1.50712 7.33453 -0.032068 -0.024277 -0.033363 +In 7.33453 4.36141 1.50712 -0.033363 -0.032068 -0.024277 +In 4.36141 7.33453 1.50712 -0.032068 -0.033363 -0.024277 +In 10.23083 4.36079 4.36079 0.033796 -0.013098 -0.013098 +In 4.36079 10.23083 4.36079 -0.013098 0.033796 -0.013098 +In 4.36079 4.36079 10.23083 -0.013098 -0.013098 0.033796 +In 1.47058 1.47058 4.38913 -0.033036 -0.033036 -0.038807 +In 1.47058 4.38913 1.47058 -0.033036 -0.038807 -0.033036 +In 4.38913 1.47058 1.47058 -0.038807 -0.033036 -0.033036 +In 4.40092 4.40092 4.40092 0.017557 0.017557 0.017557 +P 7.99769 7.99769 7.99769 0.036717 0.036717 0.036717 +P 0.09128 8.79445 8.79445 -0.032148 -0.016067 -0.016067 +P 8.79445 0.09128 8.79445 -0.016067 -0.032148 -0.016067 +P 8.79445 8.79445 0.09128 -0.016067 -0.016067 -0.032148 +P 8.72768 8.72768 5.89141 0.035799 0.035799 0.013863 +P 8.72768 5.89141 8.72768 0.035799 0.013863 0.035799 +P 5.89141 8.72768 8.72768 0.013863 0.035799 0.035799 +P 11.65285 11.65285 11.65285 -0.015148 -0.015148 -0.015148 +P 0.02223 0.02223 5.87618 -0.02495 -0.02495 0.007629 +P 0.02223 5.87618 0.02223 -0.02495 0.007629 -0.02495 +P 5.87618 0.02223 0.02223 0.007629 -0.02495 -0.02495 +P 0.10605 5.75902 5.75902 -0.075534 0.067846 0.067846 +P 5.75902 0.10605 5.75902 0.067846 -0.075534 0.067846 +P 5.75902 5.75902 0.10605 0.067846 0.067846 -0.075534 +P 5.85645 5.85645 5.85645 0.016545 0.016545 0.016545 +P 2.95211 0.01697 8.79836 0.000129 -0.037654 0.01297 +P 2.95211 8.79836 0.01697 0.000129 0.01297 -0.037654 +P 0.01697 2.95211 8.79836 -0.037654 0.000129 0.01297 +P 0.01697 8.79836 2.95211 -0.037654 0.01297 0.000129 +P 8.79836 2.95211 0.01697 0.01297 0.000129 -0.037654 +P 8.79836 0.01697 2.95211 0.01297 -0.037654 0.000129 +P 2.9295 8.78324 5.84769 0.009759 0.015587 0.040144 +P 2.9295 5.84769 8.78324 0.009759 0.040144 0.015587 +P 8.78324 2.9295 5.84769 0.015587 0.009759 0.040144 +P 5.84769 2.9295 8.78324 0.040144 0.009759 0.015587 +P 8.78324 5.84769 2.9295 0.015587 0.040144 0.009759 +P 5.84769 8.78324 2.9295 0.040144 0.015587 0.009759 +P 2.91146 2.91146 0.00384 -0.02313 -0.02313 -0.002962 +P 2.91146 0.00384 2.91146 -0.02313 -0.002962 -0.02313 +P 0.00384 2.91146 2.91146 -0.002962 -0.02313 -0.02313 +P 2.93397 2.93397 5.83464 -0.00498 -0.00498 0.05345 +P 2.93397 5.83464 2.93397 -0.00498 0.05345 -0.00498 +P 5.83464 2.93397 2.93397 0.05345 -0.00498 -0.00498 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38975351 stress="0.52403 0.07169 0.07169 0.07169 0.52403 0.07169 0.07169 0.07169 0.52403" pbc="T T T" +In 10.16286 10.16286 10.16286 -0.000996 -0.000996 -0.000996 +In 10.52873 7.26557 7.26557 -0.038784 0.022418 0.022418 +In 7.26557 10.52873 7.26557 0.022418 -0.038784 0.022418 +In 7.26557 7.26557 10.52873 0.022418 0.022418 -0.038784 +In 1.51379 10.27861 7.31605 -0.021211 0.009074 0.020552 +In 1.51379 7.31605 10.27861 -0.021211 0.020552 0.009074 +In 10.27861 1.51379 7.31605 0.009074 -0.021211 0.020552 +In 10.27861 7.31605 1.51379 0.009074 0.020552 -0.021211 +In 7.31605 1.51379 10.27861 0.020552 -0.021211 0.009074 +In 7.31605 10.27861 1.51379 0.020552 0.009074 -0.021211 +In 10.25925 10.25925 4.42625 -0.006665 -0.006665 0.022908 +In 10.25925 4.42625 10.25925 -0.006665 0.022908 -0.006665 +In 4.42625 10.25925 10.25925 0.022908 -0.006665 -0.006665 +In 7.30114 7.30114 4.36977 0.025651 0.025651 -0.001403 +In 7.30114 4.36977 7.30114 0.025651 -0.001403 0.025651 +In 4.36977 7.30114 7.30114 -0.001403 0.025651 0.025651 +In 1.44161 1.44161 10.25989 -0.006528 -0.006528 -0.004985 +In 1.44161 10.25989 1.44161 -0.006528 -0.004985 -0.006528 +In 10.25989 1.44161 1.44161 -0.004985 -0.006528 -0.006528 +In 1.50514 7.33331 4.3609 -0.01621 -0.011511 -0.018016 +In 1.50514 4.3609 7.33331 -0.01621 -0.018016 -0.011511 +In 7.33331 1.50514 4.3609 -0.011511 -0.01621 -0.018016 +In 4.3609 1.50514 7.33331 -0.018016 -0.01621 -0.011511 +In 7.33331 4.3609 1.50514 -0.011511 -0.018016 -0.01621 +In 4.3609 7.33331 1.50514 -0.018016 -0.011511 -0.01621 +In 10.23323 4.36048 4.36048 0.009569 -0.00962 -0.00962 +In 4.36048 10.23323 4.36048 -0.00962 0.009569 -0.00962 +In 4.36048 4.36048 10.23323 -0.00962 -0.00962 0.009569 +In 1.46848 1.46848 4.38721 -0.017641 -0.017641 -0.016293 +In 1.46848 4.38721 1.46848 -0.017641 -0.016293 -0.017641 +In 4.38721 1.46848 1.46848 -0.016293 -0.017641 -0.017641 +In 4.40226 4.40226 4.40226 0.00746 0.00746 0.00746 +P 7.99992 7.99992 7.99992 0.028395 0.028395 0.028395 +P 0.08978 8.79363 8.79363 -0.030744 -0.009723 -0.009723 +P 8.79363 0.08978 8.79363 -0.009723 -0.030744 -0.009723 +P 8.79363 8.79363 0.08978 -0.009723 -0.009723 -0.030744 +P 8.72974 8.72974 5.89231 0.024358 0.024358 0.006994 +P 8.72974 5.89231 8.72974 0.024358 0.006994 0.024358 +P 5.89231 8.72974 8.72974 0.006994 0.024358 0.024358 +P 11.65211 11.65211 11.65211 -0.008653 -0.008653 -0.008653 +P 0.02114 0.02114 5.87665 -0.018408 -0.018408 0.000107 +P 0.02114 5.87665 0.02114 -0.018408 0.000107 -0.018408 +P 5.87665 0.02114 0.02114 0.000107 -0.018408 -0.018408 +P 0.10217 5.76266 5.76266 -0.055124 0.040308 0.040308 +P 5.76266 0.10217 5.76266 0.040308 -0.055124 0.040308 +P 5.76266 5.76266 0.10217 0.040308 0.040308 -0.055124 +P 5.85725 5.85725 5.85725 0.023979 0.023979 0.023979 +P 2.95219 0.01458 8.79939 -0.000257 -0.0148 0.012226 +P 2.95219 8.79939 0.01458 -0.000257 0.012226 -0.0148 +P 0.01458 2.95219 8.79939 -0.0148 -0.000257 0.012226 +P 0.01458 8.79939 2.95219 -0.0148 0.012226 -0.000257 +P 8.79939 2.95219 0.01458 0.012226 -0.000257 -0.0148 +P 8.79939 0.01458 2.95219 0.012226 -0.0148 -0.000257 +P 2.92887 8.78409 5.84966 0.008229 0.012874 0.018277 +P 2.92887 5.84966 8.78409 0.008229 0.018277 0.012874 +P 8.78409 2.92887 5.84966 0.012874 0.008229 0.018277 +P 5.84966 2.92887 8.78409 0.018277 0.008229 0.012874 +P 8.78409 5.84966 2.92887 0.012874 0.018277 0.008229 +P 5.84966 8.78409 2.92887 0.018277 0.012874 0.008229 +P 2.90994 2.90994 0.00402 -0.012537 -0.012537 -0.00571 +P 2.90994 0.00402 2.90994 -0.012537 -0.00571 -0.012537 +P 0.00402 2.90994 2.90994 -0.00571 -0.012537 -0.012537 +P 2.93369 2.93369 5.83571 -0.012571 -0.012571 0.026743 +P 2.93369 5.83571 2.93369 -0.012571 0.026743 -0.012571 +P 5.83571 2.93369 2.93369 0.026743 -0.012571 -0.012571 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39385677 stress="0.52449 -0.03606 -0.03606 -0.03606 0.52449 -0.03606 -0.03606 -0.03606 0.52449" pbc="T T T" +In 10.16349 10.16349 10.16349 -0.014335 -0.014335 -0.014335 +In 10.52241 7.26647 7.26647 -0.01394 0.044046 0.044046 +In 7.26647 10.52241 7.26647 0.044046 -0.01394 0.044046 +In 7.26647 7.26647 10.52241 0.044046 0.044046 -0.01394 +In 1.51111 10.28094 7.31805 -0.011549 -0.020242 0.015943 +In 1.51111 7.31805 10.28094 -0.011549 0.015943 -0.020242 +In 10.28094 1.51111 7.31805 -0.020242 -0.011549 0.015943 +In 10.28094 7.31805 1.51111 -0.020242 0.015943 -0.011549 +In 7.31805 1.51111 10.28094 0.015943 -0.011549 -0.020242 +In 7.31805 10.28094 1.51111 0.015943 -0.020242 -0.011549 +In 10.25759 10.25759 4.42902 0.002293 0.002293 0.009757 +In 10.25759 4.42902 10.25759 0.002293 0.009757 0.002293 +In 4.42902 10.25759 10.25759 0.009757 0.002293 0.002293 +In 7.30403 7.30403 4.37255 0.018123 0.018123 -0.018506 +In 7.30403 4.37255 7.30403 0.018123 -0.018506 0.018123 +In 4.37255 7.30403 7.30403 -0.018506 0.018123 0.018123 +In 1.44122 1.44122 10.26127 -0.014581 -0.014581 -0.033841 +In 1.44122 10.26127 1.44122 -0.014581 -0.033841 -0.014581 +In 10.26127 1.44122 1.44122 -0.033841 -0.014581 -0.014581 +In 1.502 7.33138 4.3601 -0.004107 0.022634 0.004042 +In 1.502 4.3601 7.33138 -0.004107 0.004042 0.022634 +In 7.33138 1.502 4.3601 0.022634 -0.004107 0.004042 +In 4.3601 1.502 7.33138 0.004042 -0.004107 0.022634 +In 7.33138 4.3601 1.502 0.022634 0.004042 -0.004107 +In 4.3601 7.33138 1.502 0.004042 0.022634 -0.004107 +In 10.23702 4.36 4.36 -0.028247 -0.003981 -0.003981 +In 4.36 10.23702 4.36 -0.003981 -0.028247 -0.003981 +In 4.36 4.36 10.23702 -0.003981 -0.003981 -0.028247 +In 1.46515 1.46515 4.38416 0.006166 0.006166 0.018857 +In 1.46515 4.38416 1.46515 0.006166 0.018857 0.006166 +In 4.38416 1.46515 1.46515 0.018857 0.006166 0.006166 +In 4.40439 4.40439 4.40439 -0.008399 -0.008399 -0.008399 +P 8.00346 8.00346 8.00346 0.015207 0.015207 0.015207 +P 0.08741 8.79233 8.79233 -0.028363 0.000433 0.000433 +P 8.79233 0.08741 8.79233 0.000433 -0.028363 0.000433 +P 8.79233 8.79233 0.08741 0.000433 0.000433 -0.028363 +P 8.73301 8.73301 5.89373 0.006033 0.006033 -0.004055 +P 8.73301 5.89373 8.73301 0.006033 -0.004055 0.006033 +P 5.89373 8.73301 8.73301 -0.004055 0.006033 0.006033 +P 11.65093 11.65093 11.65093 0.00176 0.00176 0.00176 +P 0.01942 0.01942 5.87741 -0.00799 -0.00799 -0.011956 +P 0.01942 5.87741 0.01942 -0.00799 -0.011956 -0.00799 +P 5.87741 0.01942 0.01942 -0.011956 -0.00799 -0.00799 +P 0.09601 5.76842 5.76842 -0.02212 -0.004072 -0.004072 +P 5.76842 0.09601 5.76842 -0.004072 -0.02212 -0.004072 +P 5.76842 5.76842 0.09601 -0.004072 -0.004072 -0.02212 +P 5.8585 5.8585 5.8585 0.035816 0.035816 0.035816 +P 2.95231 0.0108 8.80104 -0.000903 0.021401 0.011014 +P 2.95231 8.80104 0.0108 -0.000903 0.011014 0.021401 +P 0.0108 2.95231 8.80104 0.021401 -0.000903 0.011014 +P 0.0108 8.80104 2.95231 0.021401 0.011014 -0.000903 +P 8.80104 2.95231 0.0108 0.011014 -0.000903 0.021401 +P 8.80104 0.0108 2.95231 0.011014 0.021401 -0.000903 +P 2.92787 8.78544 5.85278 0.006016 0.00876 -0.015893 +P 2.92787 5.85278 8.78544 0.006016 -0.015893 0.00876 +P 8.78544 2.92787 5.85278 0.00876 0.006016 -0.015893 +P 5.85278 2.92787 8.78544 -0.015893 0.006016 0.00876 +P 8.78544 5.85278 2.92787 0.00876 -0.015893 0.006016 +P 5.85278 8.78544 2.92787 -0.015893 0.00876 0.006016 +P 2.90753 2.90753 0.00432 0.004381 0.004381 -0.010008 +P 2.90753 0.00432 2.90753 0.004381 -0.010008 0.004381 +P 0.00432 2.90753 2.90753 -0.010008 0.004381 0.004381 +P 2.93323 2.93323 5.8374 -0.024241 -0.024241 -0.015078 +P 2.93323 5.8374 2.93323 -0.024241 -0.015078 -0.024241 +P 5.8374 2.93323 2.93323 -0.015078 -0.024241 -0.024241 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39616634 stress="0.51728 -0.02222 -0.02222 -0.02222 0.51728 -0.02222 -0.02222 -0.02222 0.51728" pbc="T T T" +In 10.16267 10.16267 10.16267 -0.00271 -0.00271 -0.00271 +In 10.51973 7.26976 7.26976 0.001579 0.009519 0.009519 +In 7.26976 10.51973 7.26976 0.009519 0.001579 0.009519 +In 7.26976 7.26976 10.51973 0.009519 0.009519 0.001579 +In 1.50959 10.28017 7.31969 -0.001312 -0.01027 0.005929 +In 1.50959 7.31969 10.28017 -0.001312 0.005929 -0.01027 +In 10.28017 1.50959 7.31969 -0.01027 -0.001312 0.005929 +In 10.28017 7.31969 1.50959 -0.01027 0.005929 -0.001312 +In 7.31969 1.50959 10.28017 0.005929 -0.001312 -0.01027 +In 7.31969 10.28017 1.50959 0.005929 -0.01027 -0.001312 +In 10.2573 10.2573 4.43045 0.003041 0.003041 -0.005679 +In 10.2573 4.43045 10.2573 0.003041 -0.005679 0.003041 +In 4.43045 10.2573 10.2573 -0.005679 0.003041 0.003041 +In 7.30607 7.30607 4.37202 0.00758 0.00758 -0.016504 +In 7.30607 4.37202 7.30607 0.00758 -0.016504 0.00758 +In 4.37202 7.30607 7.30607 -0.016504 0.00758 0.00758 +In 1.44011 1.44011 10.2593 -0.006271 -0.006271 -0.012033 +In 1.44011 10.2593 1.44011 -0.006271 -0.012033 -0.006271 +In 10.2593 1.44011 1.44011 -0.012033 -0.006271 -0.006271 +In 1.50087 7.33242 4.36017 2.0e-6 0.005396 0.008917 +In 1.50087 4.36017 7.33242 2.0e-6 0.008917 0.005396 +In 7.33242 1.50087 4.36017 0.005396 2.0e-6 0.008917 +In 4.36017 1.50087 7.33242 0.008917 2.0e-6 0.005396 +In 7.33242 4.36017 1.50087 0.005396 0.008917 2.0e-6 +In 4.36017 7.33242 1.50087 0.008917 0.005396 2.0e-6 +In 10.23609 4.35959 4.35959 -0.012967 -0.002047 -0.002047 +In 4.35959 10.23609 4.35959 -0.002047 -0.012967 -0.002047 +In 4.35959 4.35959 10.23609 -0.002047 -0.002047 -0.012967 +In 1.46468 1.46468 4.38464 0.000882 0.000882 0.005146 +In 1.46468 4.38464 1.46468 0.000882 0.005146 0.000882 +In 4.38464 1.46468 1.46468 0.005146 0.000882 0.000882 +In 4.40438 4.40438 4.40438 0.002079 0.002079 0.002079 +P 8.00547 8.00547 8.00547 0.001249 0.001249 0.001249 +P 0.0848 8.792 8.792 -0.006402 0.014135 0.014135 +P 8.792 0.0848 8.792 0.014135 -0.006402 0.014135 +P 8.792 8.792 0.0848 0.014135 0.014135 -0.006402 +P 8.73431 8.73431 5.89383 0.005998 0.005998 -0.008601 +P 8.73431 5.89383 8.73431 0.005998 -0.008601 0.005998 +P 5.89383 8.73431 8.73431 -0.008601 0.005998 0.005998 +P 11.65073 11.65073 11.65073 -0.004461 -0.004461 -0.004461 +P 0.0184 0.0184 5.87679 -0.000731 -0.000731 0.004463 +P 0.0184 5.87679 0.0184 -0.000731 0.004463 -0.000731 +P 5.87679 0.0184 0.0184 0.004463 -0.000731 -0.000731 +P 0.09281 5.7697 5.7697 -0.015742 0.004063 0.004063 +P 5.7697 0.09281 5.7697 0.004063 -0.015742 0.004063 +P 5.7697 5.7697 0.09281 0.004063 0.004063 -0.015742 +P 5.86132 5.86132 5.86132 0.016987 0.016987 0.016987 +P 2.95228 0.01125 8.80225 -0.003489 0.003803 0.002275 +P 2.95228 8.80225 0.01125 -0.003489 0.002275 0.003803 +P 0.01125 2.95228 8.80225 0.003803 -0.003489 0.002275 +P 0.01125 8.80225 2.95228 0.003803 0.002275 -0.003489 +P 8.80225 2.95228 0.01125 0.002275 -0.003489 0.003803 +P 8.80225 0.01125 2.95228 0.002275 0.003803 -0.003489 +P 2.92802 8.78642 5.85252 -0.003501 0.00096 -0.005626 +P 2.92802 5.85252 8.78642 -0.003501 -0.005626 0.00096 +P 8.78642 2.92802 5.85252 0.00096 -0.003501 -0.005626 +P 5.85252 2.92802 8.78642 -0.005626 -0.003501 0.00096 +P 8.78642 5.85252 2.92802 0.00096 -0.005626 -0.003501 +P 5.85252 8.78642 2.92802 -0.005626 0.00096 -0.003501 +P 2.90718 2.90718 0.00371 0.000374 0.000374 -0.011236 +P 2.90718 0.00371 2.90718 0.000374 -0.011236 0.000374 +P 0.00371 2.90718 2.90718 -0.011236 0.000374 0.000374 +P 2.93143 2.93143 5.83682 -0.007434 -0.007434 0.000444 +P 2.93143 5.83682 2.93143 -0.007434 0.000444 -0.007434 +P 5.83682 2.93143 2.93143 0.000444 -0.007434 -0.007434 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39637965 stress="0.5135 -0.01556 -0.01556 -0.01556 0.5135 -0.01556 -0.01556 -0.01556 0.5135" pbc="T T T" +In 10.16231 10.16231 10.16231 0.002311 0.002311 0.002311 +In 10.51854 7.27122 7.27122 0.008322 -0.005718 -0.005718 +In 7.27122 10.51854 7.27122 -0.005718 0.008322 -0.005718 +In 7.27122 7.27122 10.51854 -0.005718 -0.005718 0.008322 +In 1.50891 10.27982 7.32042 0.003099 -0.005913 0.001656 +In 1.50891 7.32042 10.27982 0.003099 0.001656 -0.005913 +In 10.27982 1.50891 7.32042 -0.005913 0.003099 0.001656 +In 10.27982 7.32042 1.50891 -0.005913 0.001656 0.003099 +In 7.32042 1.50891 10.27982 0.001656 0.003099 -0.005913 +In 7.32042 10.27982 1.50891 0.001656 -0.005913 0.003099 +In 10.25717 10.25717 4.43108 0.003353 0.003353 -0.012449 +In 10.25717 4.43108 10.25717 0.003353 -0.012449 0.003353 +In 4.43108 10.25717 10.25717 -0.012449 0.003353 0.003353 +In 7.30697 7.30697 4.37179 0.003048 0.003048 -0.015615 +In 7.30697 4.37179 7.30697 0.003048 -0.015615 0.003048 +In 4.37179 7.30697 7.30697 -0.015615 0.003048 0.003048 +In 1.43961 1.43961 10.25842 -0.002687 -0.002687 -0.002466 +In 1.43961 10.25842 1.43961 -0.002687 -0.002466 -0.002687 +In 10.25842 1.43961 1.43961 -0.002466 -0.002687 -0.002687 +In 1.50037 7.33289 4.36019 0.001692 -0.00207 0.011089 +In 1.50037 4.36019 7.33289 0.001692 0.011089 -0.00207 +In 7.33289 1.50037 4.36019 -0.00207 0.001692 0.011089 +In 4.36019 1.50037 7.33289 0.011089 0.001692 -0.00207 +In 7.33289 4.36019 1.50037 -0.00207 0.011089 0.001692 +In 4.36019 7.33289 1.50037 0.011089 -0.00207 0.001692 +In 10.23568 4.35941 4.35941 -0.006314 -0.001231 -0.001231 +In 4.35941 10.23568 4.35941 -0.001231 -0.006314 -0.001231 +In 4.35941 4.35941 10.23568 -0.001231 -0.001231 -0.006314 +In 1.46447 1.46447 4.38486 -0.001603 -0.001603 -0.000857 +In 1.46447 4.38486 1.46447 -0.001603 -0.000857 -0.001603 +In 4.38486 1.46447 1.46447 -0.000857 -0.001603 -0.001603 +In 4.40438 4.40438 4.40438 0.006541 0.006541 0.006541 +P 8.00636 8.00636 8.00636 -0.004959 -0.004959 -0.004959 +P 0.08365 8.79186 8.79186 0.003475 0.020293 0.020293 +P 8.79186 0.08365 8.79186 0.020293 0.003475 0.020293 +P 8.79186 8.79186 0.08365 0.020293 0.020293 0.003475 +P 8.73489 8.73489 5.89388 0.005929 0.005929 -0.010628 +P 8.73489 5.89388 8.73489 0.005929 -0.010628 0.005929 +P 5.89388 8.73489 8.73489 -0.010628 0.005929 0.005929 +P 11.65064 11.65064 11.65064 -0.007168 -0.007168 -0.007168 +P 0.01795 0.01795 5.87651 0.002566 0.002566 0.011742 +P 0.01795 5.87651 0.01795 0.002566 0.011742 0.002566 +P 5.87651 0.01795 0.01795 0.011742 0.002566 0.002566 +P 0.09139 5.77027 5.77027 -0.012919 0.007653 0.007653 +P 5.77027 0.09139 5.77027 0.007653 -0.012919 0.007653 +P 5.77027 5.77027 0.09139 0.007653 0.007653 -0.012919 +P 5.86257 5.86257 5.86257 0.008767 0.008767 0.008767 +P 2.95227 0.01145 8.80278 -0.004573 -0.004028 -0.001612 +P 2.95227 8.80278 0.01145 -0.004573 -0.001612 -0.004028 +P 0.01145 2.95227 8.80278 -0.004028 -0.004573 -0.001612 +P 0.01145 8.80278 2.95227 -0.004028 -0.001612 -0.004573 +P 8.80278 2.95227 0.01145 -0.001612 -0.004573 -0.004028 +P 8.80278 0.01145 2.95227 -0.001612 -0.004028 -0.004573 +P 2.92808 8.78685 5.85241 -0.007723 -0.002516 -0.001065 +P 2.92808 5.85241 8.78685 -0.007723 -0.001065 -0.002516 +P 8.78685 2.92808 5.85241 -0.002516 -0.007723 -0.001065 +P 5.85241 2.92808 8.78685 -0.001065 -0.007723 -0.002516 +P 8.78685 5.85241 2.92808 -0.002516 -0.001065 -0.007723 +P 5.85241 8.78685 2.92808 -0.001065 -0.002516 -0.007723 +P 2.90703 2.90703 0.00344 -0.001398 -0.001398 -0.011751 +P 2.90703 0.00344 2.90703 -0.001398 -0.011751 -0.001398 +P 0.00344 2.90703 2.90703 -0.011751 -0.001398 -0.001398 +P 2.93064 2.93064 5.83656 5.8e-5 5.8e-5 0.00737 +P 2.93064 5.83656 2.93064 5.8e-5 0.00737 5.8e-5 +P 5.83656 2.93064 2.93064 0.00737 5.8e-5 5.8e-5 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39685495 stress="0.5024 -0.02895 -0.02895 -0.02895 0.5024 -0.02895 -0.02895 -0.02895 0.5024" pbc="T T T" +In 10.16233 10.16233 10.16233 0.004892 0.004892 0.004892 +In 10.51868 7.2714 7.2714 0.002058 0.008019 0.008019 +In 7.2714 10.51868 7.2714 0.008019 0.002058 0.008019 +In 7.2714 7.2714 10.51868 0.008019 0.008019 0.002058 +In 1.50887 10.27924 7.32085 0.001792 -0.000682 0.000218 +In 1.50887 7.32085 10.27924 0.001792 0.000218 -0.000682 +In 10.27924 1.50887 7.32085 -0.000682 0.001792 0.000218 +In 10.27924 7.32085 1.50887 -0.000682 0.000218 0.001792 +In 7.32085 1.50887 10.27924 0.000218 0.001792 -0.000682 +In 7.32085 10.27924 1.50887 0.000218 -0.000682 0.001792 +In 10.25737 10.25737 4.4304 0.006725 0.006725 -0.008786 +In 10.25737 4.4304 10.25737 0.006725 -0.008786 0.006725 +In 4.4304 10.25737 10.25737 -0.008786 0.006725 0.006725 +In 7.30757 7.30757 4.37051 0.000982 0.000982 -0.005678 +In 7.30757 4.37051 7.30757 0.000982 -0.005678 0.000982 +In 4.37051 7.30757 7.30757 -0.005678 0.000982 0.000982 +In 1.43921 1.43921 10.25787 -0.003529 -0.003529 0.000253 +In 1.43921 10.25787 1.43921 -0.003529 0.000253 -0.003529 +In 10.25787 1.43921 1.43921 0.000253 -0.003529 -0.003529 +In 1.50029 7.33292 4.36104 -0.004412 -0.004006 0.00328 +In 1.50029 4.36104 7.33292 -0.004412 0.00328 -0.004006 +In 7.33292 1.50029 4.36104 -0.004006 -0.004412 0.00328 +In 4.36104 1.50029 7.33292 0.00328 -0.004412 -0.004006 +In 7.33292 4.36104 1.50029 -0.004006 0.00328 -0.004412 +In 4.36104 7.33292 1.50029 0.00328 -0.004006 -0.004412 +In 10.23503 4.35925 4.35925 -0.003447 0.000349 0.000349 +In 4.35925 10.23503 4.35925 0.000349 -0.003447 0.000349 +In 4.35925 4.35925 10.23503 0.000349 0.000349 -0.003447 +In 1.46426 1.46426 4.38488 -0.002313 -0.002313 -0.002187 +In 1.46426 4.38488 1.46426 -0.002313 -0.002187 -0.002313 +In 4.38488 1.46426 1.46426 -0.002187 -0.002313 -0.002313 +In 4.40488 4.40488 4.40488 0.007689 0.007689 0.007689 +P 8.00636 8.00636 8.00636 -0.006885 -0.006885 -0.006885 +P 0.08343 8.79333 8.79333 0.003103 0.005109 0.005109 +P 8.79333 0.08343 8.79333 0.005109 0.003103 0.005109 +P 8.79333 8.79333 0.08343 0.005109 0.005109 0.003103 +P 8.73557 8.73557 5.8931 0.003219 0.003219 -0.007379 +P 8.73557 5.8931 8.73557 0.003219 -0.007379 0.003219 +P 5.8931 8.73557 8.73557 -0.007379 0.003219 0.003219 +P 11.65007 11.65007 11.65007 -0.001385 -0.001385 -0.001385 +P 0.01796 0.01796 5.87728 0.000834 0.000834 0.00749 +P 0.01796 5.87728 0.01796 0.000834 0.00749 0.000834 +P 5.87728 0.01796 0.01796 0.00749 0.000834 0.000834 +P 0.08983 5.77108 5.77108 -0.003246 -0.002081 -0.002081 +P 5.77108 0.08983 5.77108 -0.002081 -0.003246 -0.002081 +P 5.77108 5.77108 0.08983 -0.002081 -0.002081 -0.003246 +P 5.86375 5.86375 5.86375 0.004646 0.004646 0.004646 +P 2.95192 0.01124 8.80288 0.000316 -0.000864 -0.006196 +P 2.95192 8.80288 0.01124 0.000316 -0.006196 -0.000864 +P 0.01124 2.95192 8.80288 -0.000864 0.000316 -0.006196 +P 0.01124 8.80288 2.95192 -0.000864 -0.006196 0.000316 +P 8.80288 2.95192 0.01124 -0.006196 0.000316 -0.000864 +P 8.80288 0.01124 2.95192 -0.006196 -0.000864 0.000316 +P 2.92753 8.78683 5.85228 -0.005254 -0.001189 0.001509 +P 2.92753 5.85228 8.78683 -0.005254 0.001509 -0.001189 +P 8.78683 2.92753 5.85228 -0.001189 -0.005254 0.001509 +P 5.85228 2.92753 8.78683 0.001509 -0.005254 -0.001189 +P 8.78683 5.85228 2.92753 -0.001189 0.001509 -0.005254 +P 5.85228 8.78683 2.92753 0.001509 -0.001189 -0.005254 +P 2.90686 2.90686 0.00244 -0.001503 -0.001503 -0.004447 +P 2.90686 0.00244 2.90686 -0.001503 -0.004447 -0.001503 +P 0.00244 2.90686 2.90686 -0.004447 -0.001503 -0.001503 +P 2.93031 2.93031 5.83701 0.004281 0.004281 0.004101 +P 2.93031 5.83701 2.93031 0.004281 0.004101 0.004281 +P 5.83701 2.93031 2.93031 0.004101 0.004281 0.004281 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39692606 stress="0.49504 -0.03599 -0.03599 -0.03599 0.49504 -0.03599 -0.03599 -0.03599 0.49504" pbc="T T T" +In 10.16235 10.16235 10.16235 0.006329 0.006329 0.006329 +In 10.51875 7.27149 7.27149 -0.001514 0.015738 0.015738 +In 7.27149 10.51875 7.27149 0.015738 -0.001514 0.015738 +In 7.27149 7.27149 10.51875 0.015738 0.015738 -0.001514 +In 1.50884 10.27891 7.32109 0.001041 0.002362 -0.000662 +In 1.50884 7.32109 10.27891 0.001041 -0.000662 0.002362 +In 10.27891 1.50884 7.32109 0.002362 0.001041 -0.000662 +In 10.27891 7.32109 1.50884 0.002362 -0.000662 0.001041 +In 7.32109 1.50884 10.27891 -0.000662 0.001041 0.002362 +In 7.32109 10.27891 1.50884 -0.000662 0.002362 0.001041 +In 10.25748 10.25748 4.43002 0.00855 0.00855 -0.006547 +In 10.25748 4.43002 10.25748 0.00855 -0.006547 0.00855 +In 4.43002 10.25748 10.25748 -0.006547 0.00855 0.00855 +In 7.30791 7.30791 4.3698 -0.000238 -0.000238 7.0e-6 +In 7.30791 4.3698 7.30791 -0.000238 7.0e-6 -0.000238 +In 4.3698 7.30791 7.30791 7.0e-6 -0.000238 -0.000238 +In 1.43898 1.43898 10.25757 -0.003937 -0.003937 0.001901 +In 1.43898 10.25757 1.43898 -0.003937 0.001901 -0.003937 +In 10.25757 1.43898 1.43898 0.001901 -0.003937 -0.003937 +In 1.50024 7.33294 4.36152 -0.007822 -0.005141 -0.001225 +In 1.50024 4.36152 7.33294 -0.007822 -0.001225 -0.005141 +In 7.33294 1.50024 4.36152 -0.005141 -0.007822 -0.001225 +In 4.36152 1.50024 7.33294 -0.001225 -0.007822 -0.005141 +In 7.33294 4.36152 1.50024 -0.005141 -0.001225 -0.007822 +In 4.36152 7.33294 1.50024 -0.001225 -0.005141 -0.007822 +In 10.23467 4.35915 4.35915 -0.001716 0.001261 0.001261 +In 4.35915 10.23467 4.35915 0.001261 -0.001716 0.001261 +In 4.35915 4.35915 10.23467 0.001261 0.001261 -0.001716 +In 1.46415 1.46415 4.38489 -0.002674 -0.002674 -0.002995 +In 1.46415 4.38489 1.46415 -0.002674 -0.002995 -0.002674 +In 4.38489 1.46415 1.46415 -0.002995 -0.002674 -0.002674 +In 4.40515 4.40515 4.40515 0.00823 0.00823 0.00823 +P 8.00636 8.00636 8.00636 -0.007979 -0.007979 -0.007979 +P 0.08331 8.79416 8.79416 0.003007 -0.003426 -0.003426 +P 8.79416 0.08331 8.79416 -0.003426 0.003007 -0.003426 +P 8.79416 8.79416 0.08331 -0.003426 -0.003426 0.003007 +P 8.73596 8.73596 5.89266 0.001668 0.001668 -0.005569 +P 8.73596 5.89266 8.73596 0.001668 -0.005569 0.001668 +P 5.89266 8.73596 8.73596 -0.005569 0.001668 0.001668 +P 11.64974 11.64974 11.64974 0.001848 0.001848 0.001848 +P 0.01796 0.01796 5.87771 -0.000116 -0.000116 0.005048 +P 0.01796 5.87771 0.01796 -0.000116 0.005048 -0.000116 +P 5.87771 0.01796 0.01796 0.005048 -0.000116 -0.000116 +P 0.08895 5.77154 5.77154 0.002224 -0.007489 -0.007489 +P 5.77154 0.08895 5.77154 -0.007489 0.002224 -0.007489 +P 5.77154 5.77154 0.08895 -0.007489 -0.007489 0.002224 +P 5.86441 5.86441 5.86441 0.002244 0.002244 0.002244 +P 2.95172 0.01111 8.80294 0.003055 0.000829 -0.008726 +P 2.95172 8.80294 0.01111 0.003055 -0.008726 0.000829 +P 0.01111 2.95172 8.80294 0.000829 0.003055 -0.008726 +P 0.01111 8.80294 2.95172 0.000829 -0.008726 0.003055 +P 8.80294 2.95172 0.01111 -0.008726 0.003055 0.000829 +P 8.80294 0.01111 2.95172 -0.008726 0.000829 0.003055 +P 2.92721 8.78683 5.85221 -0.003891 -0.000494 0.003006 +P 2.92721 5.85221 8.78683 -0.003891 0.003006 -0.000494 +P 8.78683 2.92721 5.85221 -0.000494 -0.003891 0.003006 +P 5.85221 2.92721 8.78683 0.003006 -0.003891 -0.000494 +P 8.78683 5.85221 2.92721 -0.000494 0.003006 -0.003891 +P 5.85221 8.78683 2.92721 0.003006 -0.000494 -0.003891 +P 2.90677 2.90677 0.00188 -0.001572 -0.001572 -0.000361 +P 2.90677 0.00188 2.90677 -0.001572 -0.000361 -0.001572 +P 0.00188 2.90677 2.90677 -0.000361 -0.001572 -0.001572 +P 2.93013 2.93013 5.83726 0.006685 0.006685 0.002283 +P 2.93013 5.83726 2.93013 0.006685 0.002283 0.006685 +P 5.83726 2.93013 2.93013 0.002283 0.006685 0.006685 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.23486821 stress="0.11028 -0.834 -0.834 -0.834 0.11028 -0.834 -0.834 -0.834 0.11028" pbc="T T T" +In 10.30323 10.30323 10.30323 -0.058986 -0.058986 -0.058986 +In 10.30323 7.25804 7.25804 -0.055854 0.044279 0.044279 +In 7.25804 10.30323 7.25804 0.044279 -0.055854 0.044279 +In 7.25804 7.25804 10.30323 0.044279 0.044279 -0.055854 +In 1.50063 10.2585 7.30278 0.002137 -0.020829 0.008912 +In 1.50063 7.30278 10.2585 0.002137 0.008912 -0.020829 +In 10.2585 1.50063 7.30278 -0.020829 0.002137 0.008912 +In 10.2585 7.30278 1.50063 -0.020829 0.008912 0.002137 +In 7.30278 1.50063 10.2585 0.008912 0.002137 -0.020829 +In 7.30278 10.2585 1.50063 0.008912 -0.020829 0.002137 +In 10.2585 10.2585 4.35313 -0.017356 -0.017356 0.147258 +In 10.2585 4.35313 10.2585 -0.017356 0.147258 -0.017356 +In 4.35313 10.2585 10.2585 0.147258 -0.017356 -0.017356 +In 7.30278 7.30278 4.35313 0.006758 0.006758 0.147277 +In 7.30278 4.35313 7.30278 0.006758 0.147277 0.006758 +In 4.35313 7.30278 7.30278 0.147277 0.006758 0.006758 +In 1.48744 1.48744 10.23807 -0.023851 -0.023851 -0.030631 +In 1.48744 10.23807 1.48744 -0.023851 -0.030631 -0.023851 +In 10.23807 1.48744 1.48744 -0.030631 -0.023851 -0.023851 +In 1.48744 7.3232 4.36632 -0.020705 0.014718 0.153931 +In 1.48744 4.36632 7.3232 -0.020705 0.153931 0.014718 +In 7.3232 1.48744 4.36632 0.014718 -0.020705 0.153931 +In 4.36632 1.48744 7.3232 0.153931 -0.020705 0.014718 +In 7.3232 4.36632 1.48744 0.014718 0.153931 -0.020705 +In 4.36632 7.3232 1.48744 0.153931 0.014718 -0.020705 +In 10.23807 4.36632 4.36632 -0.010638 0.137692 0.137692 +In 4.36632 10.23807 4.36632 0.137692 -0.010638 0.137692 +In 4.36632 4.36632 10.23807 0.137692 0.137692 -0.010638 +In 1.46332 1.46332 4.39043 -0.016031 -0.016031 0.062197 +In 1.46332 4.39043 1.46332 -0.016031 0.062197 -0.016031 +In 4.39043 1.46332 1.46332 0.062197 -0.016031 -0.016031 +In 4.39043 4.39043 4.39043 0.045202 0.045202 0.045202 +P 8.78064 8.78064 8.78064 -0.002046 -0.002046 -0.002046 +P 0.08099 8.78064 8.78064 0.000358 0.006752 0.006752 +P 8.78064 0.08099 8.78064 0.006752 0.000358 0.006752 +P 8.78064 8.78064 0.08099 0.006752 0.006752 0.000358 +P 8.78064 8.78064 5.77276 0.004764 0.004764 0.026375 +P 8.78064 5.77276 8.78064 0.004764 0.026375 0.004764 +P 5.77276 8.78064 8.78064 0.026375 0.004764 0.004764 +P 0.04724 0.04724 0.04724 -0.009166 -0.009166 -0.009166 +P 0.0015 0.0015 5.85226 0.01253 0.01253 0.007419 +P 0.0015 5.85226 0.0015 0.01253 0.007419 0.01253 +P 5.85226 0.0015 0.0015 0.007419 0.01253 0.01253 +P 0.04724 5.80652 5.80652 -0.002765 0.031855 0.031855 +P 5.80652 0.04724 5.80652 0.031855 -0.002765 0.031855 +P 5.80652 5.80652 0.04724 0.031855 0.031855 -0.002765 +P 5.85226 5.85226 5.85226 0.001038 0.001038 0.001038 +P 2.94351 0.01445 8.78159 -0.167214 0.060859 -0.000819 +P 2.94351 8.78159 0.01445 -0.167214 -0.000819 0.060859 +P 0.01445 2.94351 8.78159 0.060859 -0.167214 -0.000819 +P 0.01445 8.78159 2.94351 0.060859 -0.000819 -0.167214 +P 8.78159 2.94351 0.01445 -0.000819 -0.167214 0.060859 +P 8.78159 0.01445 2.94351 -0.000819 0.060859 -0.167214 +P 2.94351 8.77969 5.83931 -0.168384 0.013763 -0.041124 +P 2.94351 5.83931 8.77969 -0.168384 -0.041124 0.013763 +P 8.77969 2.94351 5.83931 0.013763 -0.168384 -0.041124 +P 5.83931 2.94351 8.77969 -0.041124 -0.168384 0.013763 +P 8.77969 5.83931 2.94351 0.013763 -0.041124 -0.168384 +P 5.83931 8.77969 2.94351 -0.041124 0.013763 -0.168384 +P 2.93873 2.93873 0.00734 -0.127819 -0.127819 0.097349 +P 2.93873 0.00734 2.93873 -0.127819 0.097349 -0.127819 +P 0.00734 2.93873 2.93873 0.097349 -0.127819 -0.127819 +P 2.92863 2.92863 5.84964 -0.022242 -0.022242 -0.10954 +P 2.92863 5.84964 2.92863 -0.022242 -0.10954 -0.022242 +P 5.84964 2.92863 2.92863 -0.10954 -0.022242 -0.022242 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27472151 stress="0.24595 0.01096 0.01096 0.01096 0.24595 0.01096 0.01096 0.01096 0.24595" pbc="T T T" +In 10.29385 10.29385 10.29385 -0.001275 -0.001275 -0.001275 +In 10.29452 7.27051 7.27051 -0.002426 0.001137 0.001137 +In 7.27051 10.29452 7.27051 0.001137 -0.002426 0.001137 +In 7.27051 7.27051 10.29452 0.001137 0.001137 -0.002426 +In 1.4973 10.25782 7.30664 0.000915 0.001681 -0.002434 +In 1.4973 7.30664 10.25782 0.000915 -0.002434 0.001681 +In 10.25782 1.4973 7.30664 0.001681 0.000915 -0.002434 +In 10.25782 7.30664 1.4973 0.001681 -0.002434 0.000915 +In 7.30664 1.4973 10.25782 -0.002434 0.000915 0.001681 +In 7.30664 10.25782 1.4973 -0.002434 0.001681 0.000915 +In 10.25793 10.25793 4.36111 0.001016 0.001016 -0.003436 +In 10.25793 4.36111 10.25793 0.001016 -0.003436 0.001016 +In 4.36111 10.25793 10.25793 -0.003436 0.001016 0.001016 +In 7.306 7.306 4.36077 -0.001886 -0.001886 -0.00259 +In 7.306 4.36077 7.306 -0.001886 -0.00259 -0.001886 +In 4.36077 7.306 7.306 -0.00259 -0.001886 -0.001886 +In 1.47939 1.47939 10.24102 9.6e-5 9.6e-5 0.000334 +In 1.47939 10.24102 1.47939 9.6e-5 0.000334 9.6e-5 +In 10.24102 1.47939 1.47939 0.000334 9.6e-5 9.6e-5 +In 1.48018 7.32289 4.37709 -0.000873 -0.001546 -0.000547 +In 1.48018 4.37709 7.32289 -0.000873 -0.000547 -0.001546 +In 7.32289 1.48018 4.37709 -0.001546 -0.000873 -0.000547 +In 4.37709 1.48018 7.32289 -0.000547 -0.000873 -0.001546 +In 7.32289 4.37709 1.48018 -0.001546 -0.000547 -0.000873 +In 4.37709 7.32289 1.48018 -0.000547 -0.001546 -0.000873 +In 10.24188 4.37709 4.37709 -0.000611 2.7e-5 2.7e-5 +In 4.37709 10.24188 4.37709 2.7e-5 -0.000611 2.7e-5 +In 4.37709 4.37709 10.24188 2.7e-5 2.7e-5 -0.000611 +In 1.45979 1.45979 4.39555 0.001847 0.001847 0.000391 +In 1.45979 4.39555 1.45979 0.001847 0.000391 0.001847 +In 4.39555 1.45979 1.45979 0.000391 0.001847 0.001847 +In 4.39454 4.39454 4.39454 0.001796 0.001796 0.001796 +P 8.78235 8.78235 8.78235 -0.001545 -0.001545 -0.001545 +P 0.08183 8.78242 8.78242 0.006269 -0.001394 -0.001394 +P 8.78242 0.08183 8.78242 -0.001394 0.006269 -0.001394 +P 8.78242 8.78242 0.08183 -0.001394 -0.001394 0.006269 +P 8.78192 8.78192 5.77545 -0.000203 -0.000203 -0.002869 +P 8.78192 5.77545 8.78192 -0.000203 -0.002869 -0.000203 +P 5.77545 8.78192 8.78192 -0.002869 -0.000203 -0.000203 +P 0.03595 0.03595 0.03595 0.002649 0.002649 0.002649 +P 0.00013 0.00013 5.85714 0.001731 0.001731 0.000479 +P 0.00013 5.85714 0.00013 0.001731 0.000479 0.001731 +P 5.85714 0.00013 0.00013 0.000479 0.001731 0.001731 +P 0.03679 5.82036 5.82036 -0.000232 0.001275 0.001275 +P 5.82036 0.03679 5.82036 0.001275 -0.000232 0.001275 +P 5.82036 5.82036 0.03679 0.001275 0.001275 -0.000232 +P 5.85517 5.85517 5.85517 0.000684 0.000684 0.000684 +P 2.92903 0.0179 8.7823 -0.001084 0.002192 3.8e-5 +P 2.92903 8.7823 0.0179 -0.001084 3.8e-5 0.002192 +P 0.0179 2.92903 8.7823 0.002192 -0.001084 3.8e-5 +P 0.0179 8.7823 2.92903 0.002192 3.8e-5 -0.001084 +P 8.7823 2.92903 0.0179 3.8e-5 -0.001084 0.002192 +P 8.7823 0.0179 2.92903 3.8e-5 0.002192 -0.001084 +P 2.92885 8.78213 5.83878 -0.000313 2.8e-5 -0.000979 +P 2.92885 5.83878 8.78213 -0.000313 -0.000979 2.8e-5 +P 8.78213 2.92885 5.83878 2.8e-5 -0.000313 -0.000979 +P 5.83878 2.92885 8.78213 -0.000979 -0.000313 2.8e-5 +P 8.78213 5.83878 2.92885 2.8e-5 -0.000979 -0.000313 +P 5.83878 8.78213 2.92885 -0.000979 2.8e-5 -0.000313 +P 2.92807 2.92807 0.01144 -0.00037 -0.00037 0.000414 +P 2.92807 0.01144 2.92807 -0.00037 0.000414 -0.00037 +P 0.01144 2.92807 2.92807 0.000414 -0.00037 -0.00037 +P 2.92757 2.92757 5.84449 0.000228 0.000228 0.000802 +P 2.92757 5.84449 2.92757 0.000228 0.000802 0.000228 +P 5.84449 2.92757 2.92757 0.000802 0.000228 0.000228 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27467812 stress="0.24887 0.00192 0.00192 0.00192 0.24887 0.00192 0.00192 0.00192 0.24887" pbc="T T T" +In 10.29343 10.29343 10.29343 0.003224 0.003224 0.003224 +In 10.29417 7.27079 7.27079 -0.00082 8.4e-5 8.4e-5 +In 7.27079 10.29417 7.27079 8.4e-5 -0.00082 8.4e-5 +In 7.27079 7.27079 10.29417 8.4e-5 8.4e-5 -0.00082 +In 1.49761 10.25815 7.30624 -0.000594 -0.000124 0.000447 +In 1.49761 7.30624 10.25815 -0.000594 0.000447 -0.000124 +In 10.25815 1.49761 7.30624 -0.000124 -0.000594 0.000447 +In 10.25815 7.30624 1.49761 -0.000124 0.000447 -0.000594 +In 7.30624 1.49761 10.25815 0.000447 -0.000594 -0.000124 +In 7.30624 10.25815 1.49761 0.000447 -0.000124 -0.000594 +In 10.25814 10.25814 4.36075 -7.6e-5 -7.6e-5 -0.002767 +In 10.25814 4.36075 10.25814 -7.6e-5 -0.002767 -7.6e-5 +In 4.36075 10.25814 10.25814 -0.002767 -7.6e-5 -7.6e-5 +In 7.30594 7.30594 4.36029 -0.001924 -0.001924 -0.001142 +In 7.30594 4.36029 7.30594 -0.001924 -0.001142 -0.001924 +In 4.36029 7.30594 7.30594 -0.001142 -0.001924 -0.001924 +In 1.47928 1.47928 10.24118 0.000836 0.000836 -0.001128 +In 1.47928 10.24118 1.47928 0.000836 -0.001128 0.000836 +In 10.24118 1.47928 1.47928 -0.001128 0.000836 0.000836 +In 1.47979 7.32292 4.37718 0.001981 -0.001669 -0.000519 +In 1.47979 4.37718 7.32292 0.001981 -0.000519 -0.001669 +In 7.32292 1.47979 4.37718 -0.001669 0.001981 -0.000519 +In 4.37718 1.47979 7.32292 -0.000519 0.001981 -0.001669 +In 7.32292 4.37718 1.47979 -0.001669 -0.000519 0.001981 +In 4.37718 7.32292 1.47979 -0.000519 -0.001669 0.001981 +In 10.24188 4.37719 4.37719 -0.000468 -0.000618 -0.000618 +In 4.37719 10.24188 4.37719 -0.000618 -0.000468 -0.000618 +In 4.37719 4.37719 10.24188 -0.000618 -0.000618 -0.000468 +In 1.45971 1.45971 4.39547 0.003523 0.003523 0.00157 +In 1.45971 4.39547 1.45971 0.003523 0.00157 0.003523 +In 4.39547 1.45971 1.45971 0.00157 0.003523 0.003523 +In 4.39476 4.39476 4.39476 0.001137 0.001137 0.001137 +P 8.78231 8.78231 8.78231 -0.002061 -0.002061 -0.002061 +P 0.08249 8.78255 8.78255 0.005838 -0.002509 -0.002509 +P 8.78255 0.08249 8.78255 -0.002509 0.005838 -0.002509 +P 8.78255 8.78255 0.08249 -0.002509 -0.002509 0.005838 +P 8.78188 8.78188 5.77462 0.000814 0.000814 -0.000257 +P 8.78188 5.77462 8.78188 0.000814 -0.000257 0.000814 +P 5.77462 8.78188 8.78188 -0.000257 0.000814 0.000814 +P 0.03611 0.03611 0.03611 -0.001943 -0.001943 -0.001943 +P 0.00012 0.00012 5.85718 0.001988 0.001988 -0.001451 +P 0.00012 5.85718 0.00012 0.001988 -0.001451 0.001988 +P 5.85718 0.00012 0.00012 -0.001451 0.001988 0.001988 +P 0.03677 5.82045 5.82045 -0.003096 0.002453 0.002453 +P 5.82045 0.03677 5.82045 0.002453 -0.003096 0.002453 +P 5.82045 5.82045 0.03677 0.002453 0.002453 -0.003096 +P 5.85554 5.85554 5.85554 -0.001285 -0.001285 -0.001285 +P 2.92899 0.01808 8.78222 -0.001659 0.001266 0.001647 +P 2.92899 8.78222 0.01808 -0.001659 0.001647 0.001266 +P 0.01808 2.92899 8.78222 0.001266 -0.001659 0.001647 +P 0.01808 8.78222 2.92899 0.001266 0.001647 -0.001659 +P 8.78222 2.92899 0.01808 0.001647 -0.001659 0.001266 +P 8.78222 0.01808 2.92899 0.001647 0.001266 -0.001659 +P 2.92877 8.78214 5.83874 -0.000326 -0.000214 -0.002767 +P 2.92877 5.83874 8.78214 -0.000326 -0.002767 -0.000214 +P 8.78214 2.92877 5.83874 -0.000214 -0.000326 -0.002767 +P 5.83874 2.92877 8.78214 -0.002767 -0.000326 -0.000214 +P 8.78214 5.83874 2.92877 -0.000214 -0.002767 -0.000326 +P 5.83874 8.78214 2.92877 -0.002767 -0.000214 -0.000326 +P 2.928 2.928 0.01139 0.000847 0.000847 9.8e-5 +P 2.928 0.01139 2.928 0.000847 9.8e-5 0.000847 +P 0.01139 2.928 2.928 9.8e-5 0.000847 0.000847 +P 2.92755 2.92755 5.84489 0.000513 0.000513 -0.002258 +P 2.92755 5.84489 2.92755 0.000513 -0.002258 0.000513 +P 5.84489 2.92755 2.92755 -0.002258 0.000513 0.000513 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27466067 stress="0.2502 -0.00674 -0.00674 -0.00674 0.2502 -0.00674 -0.00674 -0.00674 0.2502" pbc="T T T" +In 10.2935 10.2935 10.2935 -0.001459 -0.001459 -0.001459 +In 10.29388 7.27095 7.27095 0.000107 0.000865 0.000865 +In 7.27095 10.29388 7.27095 0.000865 0.000107 0.000865 +In 7.27095 7.27095 10.29388 0.000865 0.000865 0.000107 +In 1.49773 10.25832 7.30605 -5.2e-5 -0.000149 0.000336 +In 1.49773 7.30605 10.25832 -5.2e-5 0.000336 -0.000149 +In 10.25832 1.49773 7.30605 -0.000149 -5.2e-5 0.000336 +In 10.25832 7.30605 1.49773 -0.000149 0.000336 -5.2e-5 +In 7.30605 1.49773 10.25832 0.000336 -5.2e-5 -0.000149 +In 7.30605 10.25832 1.49773 0.000336 -0.000149 -5.2e-5 +In 10.25825 10.25825 4.36027 0.000342 0.000342 -0.000432 +In 10.25825 4.36027 10.25825 0.000342 -0.000432 0.000342 +In 4.36027 10.25825 10.25825 -0.000432 0.000342 0.000342 +In 7.30572 7.30572 4.35989 -0.000106 -0.000106 -3.9e-5 +In 7.30572 4.35989 7.30572 -0.000106 -3.9e-5 -0.000106 +In 4.35989 7.30572 7.30572 -3.9e-5 -0.000106 -0.000106 +In 1.4793 1.4793 10.24117 0.000508 0.000508 0.001183 +In 1.4793 10.24117 1.4793 0.000508 0.001183 0.000508 +In 10.24117 1.4793 1.4793 0.001183 0.000508 0.000508 +In 1.47976 7.32277 4.37718 0.000571 -0.000933 -0.000594 +In 1.47976 4.37718 7.32277 0.000571 -0.000594 -0.000933 +In 7.32277 1.47976 4.37718 -0.000933 0.000571 -0.000594 +In 4.37718 1.47976 7.32277 -0.000594 0.000571 -0.000933 +In 7.32277 4.37718 1.47976 -0.000933 -0.000594 0.000571 +In 4.37718 7.32277 1.47976 -0.000594 -0.000933 0.000571 +In 10.24184 4.37718 4.37718 0.000679 7.0e-5 7.0e-5 +In 4.37718 10.24184 4.37718 7.0e-5 0.000679 7.0e-5 +In 4.37718 4.37718 10.24184 7.0e-5 7.0e-5 0.000679 +In 1.46001 1.46001 4.39557 0.001843 0.001843 -0.000306 +In 1.46001 4.39557 1.46001 0.001843 -0.000306 0.001843 +In 4.39557 1.46001 1.46001 -0.000306 0.001843 0.001843 +In 4.395 4.395 4.395 -0.000286 -0.000286 -0.000286 +P 8.78208 8.78208 8.78208 0.000718 0.000718 0.000718 +P 0.08345 8.78238 8.78238 -0.000499 -0.000827 -0.000827 +P 8.78238 0.08345 8.78238 -0.000827 -0.000499 -0.000827 +P 8.78238 8.78238 0.08345 -0.000827 -0.000827 -0.000499 +P 8.78193 8.78193 5.7741 4.7e-5 4.7e-5 -0.000569 +P 8.78193 5.7741 8.78193 4.7e-5 -0.000569 4.7e-5 +P 5.7741 8.78193 8.78193 -0.000569 4.7e-5 4.7e-5 +P 0.03601 0.03601 0.03601 -0.000274 -0.000274 -0.000274 +P 0.0003 0.0003 5.85705 0.000815 0.000815 -0.002404 +P 0.0003 5.85705 0.0003 0.000815 -0.002404 0.000815 +P 5.85705 0.0003 0.0003 -0.002404 0.000815 0.000815 +P 0.03645 5.82074 5.82074 -0.002007 0.000288 0.000288 +P 5.82074 0.03645 5.82074 0.000288 -0.002007 0.000288 +P 5.82074 5.82074 0.03645 0.000288 0.000288 -0.002007 +P 5.85563 5.85563 5.85563 -0.00118 -0.00118 -0.00118 +P 2.9288 0.0183 8.78234 -0.000136 0.000342 -0.000643 +P 2.9288 8.78234 0.0183 -0.000136 -0.000643 0.000342 +P 0.0183 2.9288 8.78234 0.000342 -0.000136 -0.000643 +P 0.0183 8.78234 2.9288 0.000342 -0.000643 -0.000136 +P 8.78234 2.9288 0.0183 -0.000643 -0.000136 0.000342 +P 8.78234 0.0183 2.9288 -0.000643 0.000342 -0.000136 +P 2.92868 8.78213 5.83845 -0.000202 -9.8e-5 -0.001215 +P 2.92868 5.83845 8.78213 -0.000202 -0.001215 -9.8e-5 +P 8.78213 2.92868 5.83845 -9.8e-5 -0.000202 -0.001215 +P 5.83845 2.92868 8.78213 -0.001215 -0.000202 -9.8e-5 +P 8.78213 5.83845 2.92868 -9.8e-5 -0.001215 -0.000202 +P 5.83845 8.78213 2.92868 -0.001215 -9.8e-5 -0.000202 +P 2.92803 2.92803 0.01137 0.000783 0.000783 0.001188 +P 2.92803 0.01137 2.92803 0.000783 0.001188 0.000783 +P 0.01137 2.92803 2.92803 0.001188 0.000783 0.000783 +P 2.92759 2.92759 5.8449 0.002081 0.002081 -0.002295 +P 2.92759 5.8449 2.92759 0.002081 -0.002295 0.002081 +P 5.8449 2.92759 2.92759 -0.002295 0.002081 0.002081 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27464922 stress="0.25116 -0.00852 -0.00852 -0.00852 0.25116 -0.00852 -0.00852 -0.00852 0.25116" pbc="T T T" +In 10.29352 10.29352 10.29352 -0.002472 -0.002472 -0.002472 +In 10.29381 7.27099 7.27099 0.000212 0.0011 0.0011 +In 7.27099 10.29381 7.27099 0.0011 0.000212 0.0011 +In 7.27099 7.27099 10.29381 0.0011 0.0011 0.000212 +In 1.49776 10.25836 7.30601 0.000113 -0.000101 0.000262 +In 1.49776 7.30601 10.25836 0.000113 0.000262 -0.000101 +In 10.25836 1.49776 7.30601 -0.000101 0.000113 0.000262 +In 10.25836 7.30601 1.49776 -0.000101 0.000262 0.000113 +In 7.30601 1.49776 10.25836 0.000262 0.000113 -0.000101 +In 7.30601 10.25836 1.49776 0.000262 -0.000101 0.000113 +In 10.25828 10.25828 4.36015 0.000477 0.000477 -4.3e-5 +In 10.25828 4.36015 10.25828 0.000477 -4.3e-5 0.000477 +In 4.36015 10.25828 10.25828 -4.3e-5 0.000477 0.000477 +In 7.30567 7.30567 4.3598 0.000272 0.000272 0.000115 +In 7.30567 4.3598 7.30567 0.000272 0.000115 0.000272 +In 4.3598 7.30567 7.30567 0.000115 0.000272 0.000272 +In 1.47931 1.47931 10.24116 0.000416 0.000416 0.001691 +In 1.47931 10.24116 1.47931 0.000416 0.001691 0.000416 +In 10.24116 1.47931 1.47931 0.001691 0.000416 0.000416 +In 1.47975 7.32274 4.37718 0.000226 -0.0008 -0.000612 +In 1.47975 4.37718 7.32274 0.000226 -0.000612 -0.0008 +In 7.32274 1.47975 4.37718 -0.0008 0.000226 -0.000612 +In 4.37718 1.47975 7.32274 -0.000612 0.000226 -0.0008 +In 7.32274 4.37718 1.47975 -0.0008 -0.000612 0.000226 +In 4.37718 7.32274 1.47975 -0.000612 -0.0008 0.000226 +In 10.24183 4.37718 4.37718 0.000925 0.000226 0.000226 +In 4.37718 10.24183 4.37718 0.000226 0.000925 0.000226 +In 4.37718 4.37718 10.24183 0.000226 0.000226 0.000925 +In 1.46008 1.46008 4.3956 0.001552 0.001552 -0.000687 +In 1.46008 4.3956 1.46008 0.001552 -0.000687 0.001552 +In 4.3956 1.46008 1.46008 -0.000687 0.001552 0.001552 +In 4.39506 4.39506 4.39506 -0.00051 -0.00051 -0.00051 +P 8.78203 8.78203 8.78203 0.00134 0.00134 0.00134 +P 0.08368 8.78234 8.78234 -0.00198 -0.000436 -0.000436 +P 8.78234 0.08368 8.78234 -0.000436 -0.00198 -0.000436 +P 8.78234 8.78234 0.08368 -0.000436 -0.000436 -0.00198 +P 8.78195 8.78195 5.77398 -0.00013 -0.00013 -0.000628 +P 8.78195 5.77398 8.78195 -0.00013 -0.000628 -0.00013 +P 5.77398 8.78195 8.78195 -0.000628 -0.00013 -0.00013 +P 0.03599 0.03599 0.03599 9.5e-5 9.5e-5 9.5e-5 +P 0.00035 0.00035 5.85702 0.000559 0.000559 -0.002614 +P 0.00035 5.85702 0.00035 0.000559 -0.002614 0.000559 +P 5.85702 0.00035 0.00035 -0.002614 0.000559 0.000559 +P 0.03637 5.82081 5.82081 -0.001748 -0.000219 -0.000219 +P 5.82081 0.03637 5.82081 -0.000219 -0.001748 -0.000219 +P 5.82081 5.82081 0.03637 -0.000219 -0.000219 -0.001748 +P 5.85565 5.85565 5.85565 -0.001183 -0.001183 -0.001183 +P 2.92875 0.01835 8.78237 0.000207 0.000121 -0.001161 +P 2.92875 8.78237 0.01835 0.000207 -0.001161 0.000121 +P 0.01835 2.92875 8.78237 0.000121 0.000207 -0.001161 +P 0.01835 8.78237 2.92875 0.000121 -0.001161 0.000207 +P 8.78237 2.92875 0.01835 -0.001161 0.000207 0.000121 +P 8.78237 0.01835 2.92875 -0.001161 0.000121 0.000207 +P 2.92866 8.78213 5.83838 -0.00017 -8.2e-5 -0.00086 +P 2.92866 5.83838 8.78213 -0.00017 -0.00086 -8.2e-5 +P 8.78213 2.92866 5.83838 -8.2e-5 -0.00017 -0.00086 +P 5.83838 2.92866 8.78213 -0.00086 -0.00017 -8.2e-5 +P 8.78213 5.83838 2.92866 -8.2e-5 -0.00086 -0.00017 +P 5.83838 8.78213 2.92866 -0.00086 -8.2e-5 -0.00017 +P 2.92804 2.92804 0.01136 0.00078 0.00078 0.001449 +P 2.92804 0.01136 2.92804 0.00078 0.001449 0.00078 +P 0.01136 2.92804 2.92804 0.001449 0.00078 0.00078 +P 2.9276 2.9276 5.84491 0.002433 0.002433 -0.002305 +P 2.9276 5.84491 2.9276 0.002433 -0.002305 0.002433 +P 5.84491 2.9276 2.9276 -0.002305 0.002433 0.002433 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.26510447 stress="0.09611 -0.18093 -0.18093 -0.18093 0.09611 -0.18093 -0.18093 -0.18093 0.09611" pbc="T T T" +In 10.30039 10.30039 10.30039 -0.018965 -0.018965 -0.018965 +In 10.30054 7.26018 7.26018 -0.02189 0.034865 0.034865 +In 7.26018 10.30054 7.26018 0.034865 -0.02189 0.034865 +In 7.26018 7.26018 10.30054 0.034865 0.034865 -0.02189 +In 1.50074 10.2575 7.30321 -0.017876 0.001134 0.014879 +In 1.50074 7.30321 10.2575 -0.017876 0.014879 0.001134 +In 10.2575 1.50074 7.30321 0.001134 -0.017876 0.014879 +In 10.2575 7.30321 1.50074 0.001134 0.014879 -0.017876 +In 7.30321 1.50074 10.2575 0.014879 -0.017876 0.001134 +In 7.30321 10.2575 1.50074 0.014879 0.001134 -0.017876 +In 10.25766 10.25766 4.36023 0.001109 0.001109 0.033476 +In 10.25766 4.36023 10.25766 0.001109 0.033476 0.001109 +In 4.36023 10.25766 10.25766 0.033476 0.001109 0.001109 +In 7.3031 7.3031 4.36023 0.012067 0.012067 0.035554 +In 7.3031 4.36023 7.3031 0.012067 0.035554 0.012067 +In 4.36023 7.3031 7.3031 0.035554 0.012067 0.012067 +In 1.48629 1.48629 10.2366 -0.026787 -0.026787 0.018416 +In 1.48629 10.2366 1.48629 -0.026787 0.018416 -0.026787 +In 10.2366 1.48629 1.48629 0.018416 -0.026787 -0.026787 +In 1.48644 7.32391 4.37375 -0.024186 -0.007266 0.031777 +In 1.48644 4.37375 7.32391 -0.024186 0.031777 -0.007266 +In 7.32391 1.48644 4.37375 -0.007266 -0.024186 0.031777 +In 4.37375 1.48644 7.32391 0.031777 -0.024186 -0.007266 +In 7.32391 4.37375 1.48644 -0.007266 0.031777 -0.024186 +In 4.37375 7.32391 1.48644 0.031777 -0.007266 -0.024186 +In 10.23756 4.37297 4.37297 0.028534 0.031325 0.031325 +In 4.37297 10.23756 4.37297 0.031325 0.028534 0.031325 +In 4.37297 4.37297 10.23756 0.031325 0.031325 0.028534 +In 1.46255 1.46255 4.39343 -0.015317 -0.015317 0.014742 +In 1.46255 4.39343 1.46255 -0.015317 0.014742 -0.015317 +In 4.39343 1.46255 1.46255 0.014742 -0.015317 -0.015317 +In 4.39261 4.39261 4.39261 0.008004 0.008004 0.008004 +P 8.78054 8.78054 8.78054 0.001916 0.001916 0.001916 +P 0.08101 8.78096 8.78096 -0.000548 -0.003422 -0.003422 +P 8.78096 0.08101 8.78096 -0.003422 -0.000548 -0.003422 +P 8.78096 8.78096 0.08101 -0.003422 -0.003422 -0.000548 +P 8.78087 8.78087 5.77404 -0.00465 -0.00465 0.026928 +P 8.78087 5.77404 8.78087 -0.00465 0.026928 -0.00465 +P 5.77404 8.78087 8.78087 0.026928 -0.00465 -0.00465 +P 0.0468 0.0468 0.0468 -0.033722 -0.033722 -0.033722 +P 0.0021 0.0021 5.85262 -0.000414 -0.000414 0.027171 +P 0.0021 5.85262 0.0021 -0.000414 0.027171 -0.000414 +P 5.85262 0.0021 0.0021 0.027171 -0.000414 -0.000414 +P 0.04711 5.80805 5.80805 -0.031925 0.053555 0.053555 +P 5.80805 0.04711 5.80805 0.053555 -0.031925 0.053555 +P 5.80805 5.80805 0.04711 0.053555 0.053555 -0.031925 +P 5.85231 5.85231 5.85231 0.006219 0.006219 0.006219 +P 2.93544 0.01739 8.78155 -0.053961 0.013678 -0.008244 +P 2.93544 8.78155 0.01739 -0.053961 -0.008244 0.013678 +P 0.01739 2.93544 8.78155 0.013678 -0.053961 -0.008244 +P 0.01739 8.78155 2.93544 0.013678 -0.008244 -0.053961 +P 8.78155 2.93544 0.01739 -0.008244 -0.053961 0.013678 +P 8.78155 0.01739 2.93544 -0.008244 0.013678 -0.053961 +P 2.93538 8.78035 5.83733 -0.053786 0.000625 0.01027 +P 2.93538 5.83733 8.78035 -0.053786 0.01027 0.000625 +P 8.78035 2.93538 5.83733 0.000625 -0.053786 0.01027 +P 5.83733 2.93538 8.78035 0.01027 -0.053786 0.000625 +P 8.78035 5.83733 2.93538 0.000625 0.01027 -0.053786 +P 5.83733 8.78035 2.93538 0.01027 0.000625 -0.053786 +P 2.93256 2.93256 0.01204 -0.036354 -0.036354 0.010083 +P 2.93256 0.01204 2.93256 -0.036354 0.010083 -0.036354 +P 0.01204 2.93256 2.93256 0.010083 -0.036354 -0.036354 +P 2.92755 2.92755 5.84436 0.003188 0.003188 -0.016412 +P 2.92755 5.84436 2.92755 0.003188 -0.016412 0.003188 +P 5.84436 2.92755 2.92755 -0.016412 0.003188 0.003188 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.26742186 stress="0.10576 0.06164 0.06164 0.06164 0.10576 0.06164 0.06164 0.06164 0.10576" pbc="T T T" +In 10.29932 10.29932 10.29932 -0.00372 -0.00372 -0.00372 +In 10.29953 7.26098 7.26098 -0.008848 0.031211 0.031211 +In 7.26098 10.29953 7.26098 0.031211 -0.008848 0.031211 +In 7.26098 7.26098 10.29953 0.031211 0.031211 -0.008848 +In 1.50078 10.25712 7.30337 -0.025262 0.009424 0.017264 +In 1.50078 7.30337 10.25712 -0.025262 0.017264 0.009424 +In 10.25712 1.50078 7.30337 0.009424 -0.025262 0.017264 +In 10.25712 7.30337 1.50078 0.009424 0.017264 -0.025262 +In 7.30337 1.50078 10.25712 0.017264 -0.025262 0.009424 +In 7.30337 10.25712 1.50078 0.017264 0.009424 -0.025262 +In 10.25735 10.25735 4.36289 0.008199 0.008199 -0.009265 +In 10.25735 4.36289 10.25735 0.008199 -0.009265 0.008199 +In 4.36289 10.25735 10.25735 -0.009265 0.008199 0.008199 +In 7.30322 7.30322 4.36289 0.014094 0.014094 -0.006444 +In 7.30322 4.36289 7.30322 0.014094 -0.006444 0.014094 +In 4.36289 7.30322 7.30322 -0.006444 0.014094 0.014094 +In 1.48585 1.48585 10.23604 -0.027739 -0.027739 0.037252 +In 1.48585 10.23604 1.48585 -0.027739 0.037252 -0.027739 +In 10.23604 1.48585 1.48585 0.037252 -0.027739 -0.027739 +In 1.48606 7.32418 4.37653 -0.025791 -0.01569 -0.014732 +In 1.48606 4.37653 7.32418 -0.025791 -0.014732 -0.01569 +In 7.32418 1.48606 4.37653 -0.01569 -0.025791 -0.014732 +In 4.37653 1.48606 7.32418 -0.014732 -0.025791 -0.01569 +In 7.32418 4.37653 1.48606 -0.01569 -0.014732 -0.025791 +In 4.37653 7.32418 1.48606 -0.014732 -0.01569 -0.025791 +In 10.23737 4.37545 4.37545 0.041754 -0.008043 -0.008043 +In 4.37545 10.23737 4.37545 -0.008043 0.041754 -0.008043 +In 4.37545 4.37545 10.23737 -0.008043 -0.008043 0.041754 +In 1.46226 1.46226 4.39456 -0.015085 -0.015085 -0.003104 +In 1.46226 4.39456 1.46226 -0.015085 -0.003104 -0.015085 +In 4.39456 1.46226 1.46226 -0.003104 -0.015085 -0.015085 +In 4.39343 4.39343 4.39343 -0.005935 -0.005935 -0.005935 +P 8.7805 8.7805 8.7805 0.003439 0.003439 0.003439 +P 0.08102 8.78109 8.78109 -0.000899 -0.007187 -0.007187 +P 8.78109 0.08102 8.78109 -0.007187 -0.000899 -0.007187 +P 8.78109 8.78109 0.08102 -0.007187 -0.007187 -0.000899 +P 8.78095 8.78095 5.77451 -0.008178 -0.008178 0.027268 +P 8.78095 5.77451 8.78095 -0.008178 0.027268 -0.008178 +P 5.77451 8.78095 8.78095 0.027268 -0.008178 -0.008178 +P 0.04663 0.04663 0.04663 -0.042823 -0.042823 -0.042823 +P 0.00233 0.00233 5.85275 -0.005249 -0.005249 0.034651 +P 0.00233 5.85275 0.00233 -0.005249 0.034651 -0.005249 +P 5.85275 0.00233 0.00233 0.034651 -0.005249 -0.005249 +P 0.04706 5.80863 5.80863 -0.042835 0.061793 0.061793 +P 5.80863 0.04706 5.80863 0.061793 -0.042835 0.061793 +P 5.80863 5.80863 0.04706 0.061793 0.061793 -0.042835 +P 5.85233 5.85233 5.85233 0.008145 0.008145 0.008145 +P 2.93242 0.01849 8.78153 -0.011485 -0.003943 -0.011577 +P 2.93242 8.78153 0.01849 -0.011485 -0.011577 -0.003943 +P 0.01849 2.93242 8.78153 -0.003943 -0.011485 -0.011577 +P 0.01849 8.78153 2.93242 -0.003943 -0.011577 -0.011485 +P 8.78153 2.93242 0.01849 -0.011577 -0.011485 -0.003943 +P 8.78153 0.01849 2.93242 -0.011577 -0.003943 -0.011485 +P 2.93234 8.7806 5.83658 -0.010592 -0.003404 0.029403 +P 2.93234 5.83658 8.7806 -0.010592 0.029403 -0.003404 +P 8.7806 2.93234 5.83658 -0.003404 -0.010592 0.029403 +P 5.83658 2.93234 8.7806 0.029403 -0.010592 -0.003404 +P 8.7806 5.83658 2.93234 -0.003404 0.029403 -0.010592 +P 5.83658 8.7806 2.93234 0.029403 -0.003404 -0.010592 +P 2.93025 2.93025 0.0138 -0.003194 -0.003194 -0.021189 +P 2.93025 0.0138 2.93025 -0.003194 -0.021189 -0.003194 +P 0.0138 2.93025 2.93025 -0.021189 -0.003194 -0.003194 +P 2.92715 2.92715 5.84238 0.012965 0.012965 0.018156 +P 2.92715 5.84238 2.92715 0.012965 0.018156 0.012965 +P 5.84238 2.92715 2.92715 0.018156 0.012965 0.012965 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27109714 stress="0.13315 0.06547 0.06547 0.06547 0.13315 0.06547 0.06547 0.06547 0.13315" pbc="T T T" +In 10.29886 10.29886 10.29886 -0.015218 -0.015218 -0.015218 +In 10.29882 7.2628 7.2628 -0.012597 0.02885 0.02885 +In 7.2628 10.29882 7.2628 0.02885 -0.012597 0.02885 +In 7.2628 7.2628 10.29882 0.02885 0.02885 -0.012597 +In 1.49947 10.25751 7.3043 -0.016303 0.001475 0.012719 +In 1.49947 7.3043 10.25751 -0.016303 0.012719 0.001475 +In 10.25751 1.49947 7.3043 0.001475 -0.016303 0.012719 +In 10.25751 7.3043 1.49947 0.001475 0.012719 -0.016303 +In 7.3043 1.49947 10.25751 0.012719 -0.016303 0.001475 +In 7.3043 10.25751 1.49947 0.012719 0.001475 -0.016303 +In 10.25769 10.25769 4.36308 0.001316 0.001316 -0.011606 +In 10.25769 4.36308 10.25769 0.001316 -0.011606 0.001316 +In 4.36308 10.25769 10.25769 -0.011606 0.001316 0.001316 +In 7.30399 7.30399 4.36323 0.008623 0.008623 -0.010216 +In 7.30399 4.36323 7.30399 0.008623 -0.010216 0.008623 +In 4.36323 7.30399 7.30399 -0.010216 0.008623 0.008623 +In 1.48431 1.48431 10.23783 -0.020841 -0.020841 0.018826 +In 1.48431 10.23783 1.48431 -0.020841 0.018826 -0.020841 +In 10.23783 1.48431 1.48431 0.018826 -0.020841 -0.020841 +In 1.48463 7.32343 4.37647 -0.01698 -0.007937 -0.008825 +In 1.48463 4.37647 7.32343 -0.01698 -0.008825 -0.007937 +In 7.32343 1.48463 4.37647 -0.007937 -0.01698 -0.008825 +In 4.37647 1.48463 7.32343 -0.008825 -0.01698 -0.007937 +In 7.32343 4.37647 1.48463 -0.007937 -0.008825 -0.01698 +In 4.37647 7.32343 1.48463 -0.008825 -0.007937 -0.01698 +In 10.23949 4.37567 4.37567 0.015969 -0.002545 -0.002545 +In 4.37567 10.23949 4.37567 -0.002545 0.015969 -0.002545 +In 4.37567 4.37567 10.23949 -0.002545 -0.002545 0.015969 +In 1.46141 1.46141 4.39468 -0.006647 -0.006647 0.000884 +In 1.46141 4.39468 1.46141 -0.006647 0.000884 -0.006647 +In 4.39468 1.46141 1.46141 0.000884 -0.006647 -0.006647 +In 4.39333 4.39333 4.39333 -9.7e-5 -9.7e-5 -9.7e-5 +P 8.78067 8.78067 8.78067 0.006292 0.006292 0.006292 +P 0.08097 8.78074 8.78074 -0.003142 0.00112 0.00112 +P 8.78074 0.08097 8.78074 0.00112 -0.003142 0.00112 +P 8.78074 8.78074 0.08097 0.00112 0.00112 -0.003142 +P 8.78055 8.78055 5.77605 0.002079 0.002079 0.013432 +P 8.78055 5.77605 8.78055 0.002079 0.013432 0.002079 +P 5.77605 8.78055 8.78055 0.013432 0.002079 0.002079 +P 0.04437 0.04437 0.04437 -0.030984 -0.030984 -0.030984 +P 0.00212 0.00212 5.85458 -0.006141 -0.006141 0.018707 +P 0.00212 5.85458 0.00212 -0.006141 0.018707 -0.006141 +P 5.85458 0.00212 0.00212 0.018707 -0.006141 -0.006141 +P 0.04482 5.81198 5.81198 -0.0324 0.038796 0.038796 +P 5.81198 0.04482 5.81198 0.038796 -0.0324 0.038796 +P 5.81198 5.81198 0.04482 0.038796 0.038796 -0.0324 +P 5.85276 5.85276 5.85276 0.005572 0.005572 0.005572 +P 2.93106 0.01856 8.78093 -0.003076 -0.004855 0.001671 +P 2.93106 8.78093 0.01856 -0.003076 0.001671 -0.004855 +P 0.01856 2.93106 8.78093 -0.004855 -0.003076 0.001671 +P 0.01856 8.78093 2.93106 -0.004855 0.001671 -0.003076 +P 8.78093 2.93106 0.01856 0.001671 -0.003076 -0.004855 +P 8.78093 0.01856 2.93106 0.001671 -0.004855 -0.003076 +P 2.93102 8.78049 5.83792 -0.002252 0.004741 0.012628 +P 2.93102 5.83792 8.78049 -0.002252 0.012628 0.004741 +P 8.78049 2.93102 5.83792 0.004741 -0.002252 0.012628 +P 5.83792 2.93102 8.78049 0.012628 -0.002252 0.004741 +P 8.78049 5.83792 2.93102 0.004741 0.012628 -0.002252 +P 5.83792 8.78049 2.93102 0.012628 0.004741 -0.002252 +P 2.9295 2.9295 0.01314 -0.001826 -0.001826 -0.011478 +P 2.9295 0.01314 2.9295 -0.001826 -0.011478 -0.001826 +P 0.01314 2.9295 2.9295 -0.011478 -0.001826 -0.001826 +P 2.92772 2.92772 5.84282 0.00315 0.00315 0.010179 +P 2.92772 5.84282 2.92772 0.00315 0.010179 0.00315 +P 5.84282 2.92772 2.92772 0.010179 0.00315 0.00315 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.2731729 stress="0.17349 0.07195 0.07195 0.07195 0.17349 0.07195 0.07195 0.07195 0.17349" pbc="T T T" +In 10.29816 10.29816 10.29816 -0.032976 -0.032976 -0.032976 +In 10.29774 7.26555 7.26555 -0.018338 0.025309 0.025309 +In 7.26555 10.29774 7.26555 0.025309 -0.018338 0.025309 +In 7.26555 7.26555 10.29774 0.025309 0.025309 -0.018338 +In 1.49751 10.25811 7.30572 -0.002698 -0.01058 0.005838 +In 1.49751 7.30572 10.25811 -0.002698 0.005838 -0.01058 +In 10.25811 1.49751 7.30572 -0.01058 -0.002698 0.005838 +In 10.25811 7.30572 1.49751 -0.01058 0.005838 -0.002698 +In 7.30572 1.49751 10.25811 0.005838 -0.002698 -0.01058 +In 7.30572 10.25811 1.49751 0.005838 -0.01058 -0.002698 +In 10.25822 10.25822 4.36338 -0.008976 -0.008976 -0.015117 +In 10.25822 4.36338 10.25822 -0.008976 -0.015117 -0.008976 +In 4.36338 10.25822 10.25822 -0.015117 -0.008976 -0.008976 +In 7.30514 7.30514 4.36374 0.000316 0.000316 -0.016003 +In 7.30514 4.36374 7.30514 0.000316 -0.016003 0.000316 +In 4.36374 7.30514 7.30514 -0.016003 0.000316 0.000316 +In 1.48197 1.48197 10.24054 -0.010244 -0.010244 -0.009127 +In 1.48197 10.24054 1.48197 -0.010244 -0.009127 -0.010244 +In 10.24054 1.48197 1.48197 -0.009127 -0.010244 -0.010244 +In 1.48247 7.3223 4.37638 -0.003778 0.00368 0.000164 +In 1.48247 4.37638 7.3223 -0.003778 0.000164 0.00368 +In 7.3223 1.48247 4.37638 0.00368 -0.003778 0.000164 +In 4.37638 1.48247 7.3223 0.000164 -0.003778 0.00368 +In 7.3223 4.37638 1.48247 0.00368 0.000164 -0.003778 +In 4.37638 7.3223 1.48247 0.000164 0.00368 -0.003778 +In 10.24268 4.37599 4.37599 -0.022633 0.005828 0.005828 +In 4.37599 10.24268 4.37599 0.005828 -0.022633 0.005828 +In 4.37599 4.37599 10.24268 0.005828 0.005828 -0.022633 +In 1.46011 1.46011 4.39487 0.006018 0.006018 0.006816 +In 1.46011 4.39487 1.46011 0.006018 0.006816 0.006018 +In 4.39487 1.46011 1.46011 0.006816 0.006018 0.006018 +In 4.39318 4.39318 4.39318 0.008712 0.008712 0.008712 +P 8.78093 8.78093 8.78093 0.010721 0.010721 0.010721 +P 0.08091 8.78023 8.78023 -0.006475 0.013733 0.013733 +P 8.78023 0.08091 8.78023 0.013733 -0.006475 0.013733 +P 8.78023 8.78023 0.08091 0.013733 0.013733 -0.006475 +P 8.77994 8.77994 5.77837 0.017482 0.017482 -0.007489 +P 8.77994 5.77837 8.77994 0.017482 -0.007489 0.017482 +P 5.77837 8.77994 8.77994 -0.007489 0.017482 0.017482 +P 0.04095 0.04095 0.04095 -0.012858 -0.012858 -0.012858 +P 0.00179 0.00179 5.85735 -0.007496 -0.007496 -0.005546 +P 0.00179 5.85735 0.00179 -0.007496 -0.005546 -0.007496 +P 5.85735 0.00179 0.00179 -0.005546 -0.007496 -0.007496 +P 0.04145 5.81704 5.81704 -0.016218 0.00372 0.00372 +P 5.81704 0.04145 5.81704 0.00372 -0.016218 0.00372 +P 5.81704 5.81704 0.04145 0.00372 0.00372 -0.016218 +P 5.8534 5.8534 5.8534 0.00171 0.00171 0.00171 +P 2.929 0.01867 8.78002 0.009617 -0.006122 0.021683 +P 2.929 8.78002 0.01867 0.009617 0.021683 -0.006122 +P 0.01867 2.929 8.78002 -0.006122 0.009617 0.021683 +P 0.01867 8.78002 2.929 -0.006122 0.021683 0.009617 +P 8.78002 2.929 0.01867 0.021683 0.009617 -0.006122 +P 8.78002 0.01867 2.929 0.021683 -0.006122 0.009617 +P 2.92903 8.78031 5.83994 0.010174 0.016878 -0.012463 +P 2.92903 5.83994 8.78031 0.010174 -0.012463 0.016878 +P 8.78031 2.92903 5.83994 0.016878 0.010174 -0.012463 +P 5.83994 2.92903 8.78031 -0.012463 0.010174 0.016878 +P 8.78031 5.83994 2.92903 0.016878 -0.012463 0.010174 +P 5.83994 8.78031 2.92903 -0.012463 0.016878 0.010174 +P 2.92837 2.92837 0.01215 0.000208 0.000208 0.003182 +P 2.92837 0.01215 2.92837 0.000208 0.003182 0.000208 +P 0.01215 2.92837 2.92837 0.003182 0.000208 0.000208 +P 2.92859 2.92859 5.84348 -0.011591 -0.011591 -0.001765 +P 2.92859 5.84348 2.92859 -0.011591 -0.001765 -0.011591 +P 5.84348 2.92859 2.92859 -0.001765 -0.011591 -0.011591 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27437662 stress="0.21045 -0.00632 -0.00632 -0.00632 0.21045 -0.00632 -0.00632 -0.00632 0.21045" pbc="T T T" +In 10.29575 10.29575 10.29575 -0.008447 -0.008447 -0.008447 +In 10.29621 7.268 7.268 -0.006417 0.009405 0.009405 +In 7.268 10.29621 7.268 0.009405 -0.006417 0.009405 +In 7.268 7.268 10.29621 0.009405 0.009405 -0.006417 +In 1.4968 10.25755 7.30649 0.003334 -0.001882 0.001604 +In 1.4968 7.30649 10.25755 0.003334 0.001604 -0.001882 +In 10.25755 1.4968 7.30649 -0.001882 0.003334 0.001604 +In 10.25755 7.30649 1.4968 -0.001882 0.001604 0.003334 +In 7.30649 1.4968 10.25755 0.001604 0.003334 -0.001882 +In 7.30649 10.25755 1.4968 0.001604 -0.001882 0.003334 +In 10.25775 10.25775 4.36243 -0.001506 -0.001506 -0.006089 +In 10.25775 4.36243 10.25775 -0.001506 -0.006089 -0.001506 +In 4.36243 10.25775 10.25775 -0.006089 -0.001506 -0.001506 +In 7.30547 7.30547 4.3628 0.001665 0.001665 -0.009575 +In 7.30547 4.3628 7.30547 0.001665 -0.009575 0.001665 +In 4.3628 7.30547 7.30547 -0.009575 0.001665 0.001665 +In 1.48065 1.48065 10.24065 -0.003447 -0.003447 -0.003161 +In 1.48065 10.24065 1.48065 -0.003447 -0.003161 -0.003447 +In 10.24065 1.48065 1.48065 -0.003161 -0.003447 -0.003447 +In 1.48163 7.32225 4.37637 -0.002647 0.005011 0.00354 +In 1.48163 4.37637 7.32225 -0.002647 0.00354 0.005011 +In 7.32225 1.48163 4.37637 0.005011 -0.002647 0.00354 +In 4.37637 1.48163 7.32225 0.00354 -0.002647 0.005011 +In 7.32225 4.37637 1.48163 0.005011 0.00354 -0.002647 +In 4.37637 7.32225 1.48163 0.00354 0.005011 -0.002647 +In 10.24201 4.37647 4.37647 -0.006291 0.002654 0.002654 +In 4.37647 10.24201 4.37647 0.002654 -0.006291 0.002654 +In 4.37647 4.37647 10.24201 0.002654 0.002654 -0.006291 +In 1.46017 1.46017 4.39538 0.000487 0.000487 0.001514 +In 1.46017 4.39538 1.46017 0.000487 0.001514 0.000487 +In 4.39538 1.46017 1.46017 0.001514 0.000487 0.000487 +In 4.39373 4.39373 4.39373 0.003657 0.003657 0.003657 +P 8.78172 8.78172 8.78172 0.003997 0.003997 0.003997 +P 0.08045 8.78102 8.78102 0.003125 0.008277 0.008277 +P 8.78102 0.08045 8.78102 0.008277 0.003125 0.008277 +P 8.78102 8.78102 0.08045 0.008277 0.008277 0.003125 +P 8.78096 8.78096 5.77848 0.007206 0.007206 -0.014933 +P 8.78096 5.77848 8.78096 0.007206 -0.014933 0.007206 +P 5.77848 8.78096 8.78096 -0.014933 0.007206 0.007206 +P 0.03917 0.03917 0.03917 -0.014452 -0.014452 -0.014452 +P 0.0012 0.0012 5.85772 -0.00564 -0.00564 -0.007371 +P 0.0012 5.85772 0.0012 -0.00564 -0.007371 -0.00564 +P 5.85772 0.0012 0.0012 -0.007371 -0.00564 -0.00564 +P 0.03945 5.81865 5.81865 -0.010511 0.001926 0.001926 +P 5.81865 0.03945 5.81865 0.001926 -0.010511 0.001926 +P 5.81865 5.81865 0.03945 0.001926 0.001926 -0.010511 +P 5.85369 5.85369 5.85369 0.004911 0.004911 0.004911 +P 2.9291 0.01829 8.78124 0.003237 -0.003691 0.008621 +P 2.9291 8.78124 0.01829 0.003237 0.008621 -0.003691 +P 0.01829 2.9291 8.78124 -0.003691 0.003237 0.008621 +P 0.01829 8.78124 2.9291 -0.003691 0.008621 0.003237 +P 8.78124 2.9291 0.01829 0.008621 0.003237 -0.003691 +P 8.78124 0.01829 2.9291 0.008621 -0.003691 0.003237 +P 2.92918 8.78141 5.83964 0.002057 0.004923 -0.007888 +P 2.92918 5.83964 8.78141 0.002057 -0.007888 0.004923 +P 8.78141 2.92918 5.83964 0.004923 0.002057 -0.007888 +P 5.83964 2.92918 8.78141 -0.007888 0.002057 0.004923 +P 8.78141 5.83964 2.92918 0.004923 -0.007888 0.002057 +P 5.83964 8.78141 2.92918 -0.007888 0.004923 0.002057 +P 2.92808 2.92808 0.0121 0.002034 0.002034 -0.001775 +P 2.92808 0.0121 2.92808 0.002034 -0.001775 0.002034 +P 0.0121 2.92808 2.92808 -0.001775 0.002034 0.002034 +P 2.92803 2.92803 5.84354 -0.004204 -0.004204 0.001671 +P 2.92803 5.84354 2.92803 -0.004204 0.001671 -0.004204 +P 5.84354 2.92803 2.92803 0.001671 -0.004204 -0.004204 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27455992 stress="0.23521 -0.05991 -0.05991 -0.05991 0.23521 -0.05991 -0.05991 -0.05991 0.23521" pbc="T T T" +In 10.29415 10.29415 10.29415 0.007735 0.007735 0.007735 +In 10.2952 7.26962 7.26962 0.001395 -0.000953 -0.000953 +In 7.26962 10.2952 7.26962 -0.000953 0.001395 -0.000953 +In 7.26962 7.26962 10.2952 -0.000953 -0.000953 0.001395 +In 1.49633 10.25718 7.307 0.007263 0.003858 -0.001178 +In 1.49633 7.307 10.25718 0.007263 -0.001178 0.003858 +In 10.25718 1.49633 7.307 0.003858 0.007263 -0.001178 +In 10.25718 7.307 1.49633 0.003858 -0.001178 0.007263 +In 7.307 1.49633 10.25718 -0.001178 0.007263 0.003858 +In 7.307 10.25718 1.49633 -0.001178 0.003858 0.007263 +In 10.25744 10.25744 4.36181 0.003385 0.003385 -0.000216 +In 10.25744 4.36181 10.25744 0.003385 -0.000216 0.003385 +In 4.36181 10.25744 10.25744 -0.000216 0.003385 0.003385 +In 7.30569 7.30569 4.36218 0.002574 0.002574 -0.005421 +In 7.30569 4.36218 7.30569 0.002574 -0.005421 0.002574 +In 4.36218 7.30569 7.30569 -0.005421 0.002574 0.002574 +In 1.47978 1.47978 10.24073 0.000941 0.000941 0.00072 +In 1.47978 10.24073 1.47978 0.000941 0.00072 0.000941 +In 10.24073 1.47978 1.47978 0.00072 0.000941 0.000941 +In 1.48108 7.32221 4.37636 -0.00201 0.005946 0.005784 +In 1.48108 4.37636 7.32221 -0.00201 0.005784 0.005946 +In 7.32221 1.48108 4.37636 0.005946 -0.00201 0.005784 +In 4.37636 1.48108 7.32221 0.005784 -0.00201 0.005946 +In 7.32221 4.37636 1.48108 0.005946 0.005784 -0.00201 +In 4.37636 7.32221 1.48108 0.005784 0.005946 -0.00201 +In 10.24157 4.37679 4.37679 0.004424 0.000611 0.000611 +In 4.37679 10.24157 4.37679 0.000611 0.004424 0.000611 +In 4.37679 4.37679 10.24157 0.000611 0.000611 0.004424 +In 1.46021 1.46021 4.39572 -0.003157 -0.003157 -0.001898 +In 1.46021 4.39572 1.46021 -0.003157 -0.001898 -0.003157 +In 4.39572 1.46021 1.46021 -0.001898 -0.003157 -0.003157 +In 4.39409 4.39409 4.39409 0.000419 0.000419 0.000419 +P 8.78224 8.78224 8.78224 -0.000582 -0.000582 -0.000582 +P 0.08015 8.78154 8.78154 0.009529 0.004665 0.004665 +P 8.78154 0.08015 8.78154 0.004665 0.009529 0.004665 +P 8.78154 8.78154 0.08015 0.004665 0.004665 0.009529 +P 8.78163 8.78163 5.77856 0.000393 0.000393 -0.019818 +P 8.78163 5.77856 8.78163 0.000393 -0.019818 0.000393 +P 5.77856 8.78163 8.78163 -0.019818 0.000393 0.000393 +P 0.03798 0.03798 0.03798 -0.015541 -0.015541 -0.015541 +P 0.0008 0.0008 5.85796 -0.004394 -0.004394 -0.0086 +P 0.0008 5.85796 0.0008 -0.004394 -0.0086 -0.004394 +P 5.85796 0.0008 0.0008 -0.0086 -0.004394 -0.004394 +P 0.03812 5.81972 5.81972 -0.006751 0.000778 0.000778 +P 5.81972 0.03812 5.81972 0.000778 -0.006751 0.000778 +P 5.81972 5.81972 0.03812 0.000778 0.000778 -0.006751 +P 5.85388 5.85388 5.85388 0.007073 0.007073 0.007073 +P 2.92916 0.01803 8.78204 -0.000968 -0.00198 -6.2e-5 +P 2.92916 8.78204 0.01803 -0.000968 -6.2e-5 -0.00198 +P 0.01803 2.92916 8.78204 -0.00198 -0.000968 -6.2e-5 +P 0.01803 8.78204 2.92916 -0.00198 -6.2e-5 -0.000968 +P 8.78204 2.92916 0.01803 -6.2e-5 -0.000968 -0.00198 +P 8.78204 0.01803 2.92916 -6.2e-5 -0.00198 -0.000968 +P 2.92928 8.78213 5.83944 -0.003345 -0.002981 -0.004853 +P 2.92928 5.83944 8.78213 -0.003345 -0.004853 -0.002981 +P 8.78213 2.92928 5.83944 -0.002981 -0.003345 -0.004853 +P 5.83944 2.92928 8.78213 -0.004853 -0.003345 -0.002981 +P 8.78213 5.83944 2.92928 -0.002981 -0.004853 -0.003345 +P 5.83944 8.78213 2.92928 -0.004853 -0.002981 -0.003345 +P 2.92788 2.92788 0.01207 0.003245 0.003245 -0.005044 +P 2.92788 0.01207 2.92788 0.003245 -0.005044 0.003245 +P 0.01207 2.92788 2.92788 -0.005044 0.003245 0.003245 +P 2.92767 2.92767 5.84358 0.000745 0.000745 0.003963 +P 2.92767 5.84358 2.92767 0.000745 0.003963 0.000745 +P 5.84358 2.92767 2.92767 0.003963 0.000745 0.000745 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.2747141 stress="0.24071 -0.00174 -0.00174 -0.00174 0.24071 -0.00174 -0.00174 -0.00174 0.24071" pbc="T T T" +In 10.29427 10.29427 10.29427 -0.002139 -0.002139 -0.002139 +In 10.29501 7.27002 7.27002 -0.002272 0.00096 0.00096 +In 7.27002 10.29501 7.27002 0.00096 -0.002272 0.00096 +In 7.27002 7.27002 10.29501 0.00096 0.00096 -0.002272 +In 1.49675 10.25737 7.30706 0.003847 0.003695 -0.004352 +In 1.49675 7.30706 10.25737 0.003847 -0.004352 0.003695 +In 10.25737 1.49675 7.30706 0.003695 0.003847 -0.004352 +In 10.25737 7.30706 1.49675 0.003695 -0.004352 0.003847 +In 7.30706 1.49675 10.25737 -0.004352 0.003847 0.003695 +In 7.30706 10.25737 1.49675 -0.004352 0.003695 0.003847 +In 10.25761 10.25761 4.36161 0.002477 0.002477 -0.002653 +In 10.25761 4.36161 10.25761 0.002477 -0.002653 0.002477 +In 4.36161 10.25761 10.25761 -0.002653 0.002477 0.002477 +In 7.30595 7.30595 4.36158 -0.000582 -0.000582 -0.004272 +In 7.30595 4.36158 7.30595 -0.000582 -0.004272 -0.000582 +In 4.36158 7.30595 7.30595 -0.004272 -0.000582 -0.000582 +In 1.47959 1.47959 10.2408 3.0e-6 3.0e-6 0.001636 +In 1.47959 10.2408 1.47959 3.0e-6 0.001636 3.0e-6 +In 10.2408 1.47959 1.47959 0.001636 3.0e-6 3.0e-6 +In 1.48076 7.32266 4.3768 -0.003206 0.000585 0.001144 +In 1.48076 4.3768 7.32266 -0.003206 0.001144 0.000585 +In 7.32266 1.48076 4.3768 0.000585 -0.003206 0.001144 +In 4.3768 1.48076 7.32266 0.001144 -0.003206 0.000585 +In 7.32266 4.3768 1.48076 0.000585 0.001144 -0.003206 +In 4.3768 7.32266 1.48076 0.001144 0.000585 -0.003206 +In 10.24178 4.37692 4.37692 0.000754 0.000658 0.000658 +In 4.37692 10.24178 4.37692 0.000658 0.000754 0.000658 +In 4.37692 4.37692 10.24178 0.000658 0.000658 0.000754 +In 1.45998 1.45998 4.39567 -0.000782 -0.000782 -0.001213 +In 1.45998 4.39567 1.45998 -0.000782 -0.001213 -0.000782 +In 4.39567 1.45998 1.45998 -0.001213 -0.000782 -0.000782 +In 4.39422 4.39422 4.39422 0.001724 0.001724 0.001724 +P 8.78235 8.78235 8.78235 -0.000794 -0.000794 -0.000794 +P 0.08079 8.78205 8.78205 0.007599 0.001373 0.001373 +P 8.78205 0.08079 8.78205 0.001373 0.007599 0.001373 +P 8.78205 8.78205 0.08079 0.001373 0.001373 0.007599 +P 8.78186 8.78186 5.77707 -0.000783 -0.000783 -0.010103 +P 8.78186 5.77707 8.78186 -0.000783 -0.010103 -0.000783 +P 5.77707 8.78186 8.78186 -0.010103 -0.000783 -0.000783 +P 0.03645 0.03645 0.03645 0.000716 0.000716 0.000716 +P 0.00035 0.00035 5.85737 -0.000333 -0.000333 -0.000751 +P 0.00035 5.85737 0.00035 -0.000333 -0.000751 -0.000333 +P 5.85737 0.00035 0.00035 -0.000751 -0.000333 -0.000333 +P 0.03722 5.82009 5.82009 8.0e-5 0.000181 0.000181 +P 5.82009 0.03722 5.82009 0.000181 8.0e-5 0.000181 +P 5.82009 5.82009 0.03722 0.000181 0.000181 8.0e-5 +P 5.85448 5.85448 5.85448 0.004208 0.004208 0.004208 +P 2.92911 0.01781 8.78227 -0.00057 0.001648 -0.001234 +P 2.92911 8.78227 0.01781 -0.00057 -0.001234 0.001648 +P 0.01781 2.92911 8.78227 0.001648 -0.00057 -0.001234 +P 0.01781 8.78227 2.92911 0.001648 -0.001234 -0.00057 +P 8.78227 2.92911 0.01781 -0.001234 -0.00057 0.001648 +P 8.78227 0.01781 2.92911 -0.001234 0.001648 -0.00057 +P 2.92905 8.78211 5.83901 -0.001186 -0.000668 -0.00072 +P 2.92905 5.83901 8.78211 -0.001186 -0.00072 -0.000668 +P 8.78211 2.92905 5.83901 -0.000668 -0.001186 -0.00072 +P 5.83901 2.92905 8.78211 -0.00072 -0.001186 -0.000668 +P 8.78211 5.83901 2.92905 -0.000668 -0.00072 -0.001186 +P 5.83901 8.78211 2.92905 -0.00072 -0.000668 -0.001186 +P 2.92808 2.92808 0.01168 -0.000199 -0.000199 -0.00098 +P 2.92808 0.01168 2.92808 -0.000199 -0.00098 -0.000199 +P 0.01168 2.92808 2.92808 -0.00098 -0.000199 -0.000199 +P 2.92762 2.92762 5.8439 0.000163 0.000163 0.00422 +P 2.92762 5.8439 2.92762 0.000163 0.00422 0.000163 +P 5.8439 2.92762 2.92762 0.00422 0.000163 0.000163 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.2747033 stress="0.24357 0.02054 0.02054 0.02054 0.24357 0.02054 0.02054 0.02054 0.24357" pbc="T T T" +In 10.29433 10.29433 10.29433 -0.006215 -0.006215 -0.006215 +In 10.29493 7.27019 7.27019 -0.004151 0.002297 0.002297 +In 7.27019 10.29493 7.27019 0.002297 -0.004151 0.002297 +In 7.27019 7.27019 10.29493 0.002297 0.002297 -0.004151 +In 1.49694 10.25746 7.30709 0.002743 0.003701 -0.00563 +In 1.49694 7.30709 10.25746 0.002743 -0.00563 0.003701 +In 10.25746 1.49694 7.30709 0.003701 0.002743 -0.00563 +In 10.25746 7.30709 1.49694 0.003701 -0.00563 0.002743 +In 7.30709 1.49694 10.25746 -0.00563 0.002743 0.003701 +In 7.30709 10.25746 1.49694 -0.00563 0.003701 0.002743 +In 10.25769 10.25769 4.36152 0.002243 0.002243 -0.004202 +In 10.25769 4.36152 10.25769 0.002243 -0.004202 0.002243 +In 4.36152 10.25769 10.25769 -0.004202 0.002243 0.002243 +In 7.30606 7.30606 4.36131 -0.001735 -0.001735 -0.004361 +In 7.30606 4.36131 7.30606 -0.001735 -0.004361 -0.001735 +In 4.36131 7.30606 7.30606 -0.004361 -0.001735 -0.001735 +In 1.47951 1.47951 10.24084 -0.000795 -0.000795 0.001934 +In 1.47951 10.24084 1.47951 -0.000795 0.001934 -0.000795 +In 10.24084 1.47951 1.47951 0.001934 -0.000795 -0.000795 +In 1.48062 7.32286 4.377 -0.004162 -0.001253 -0.000436 +In 1.48062 4.377 7.32286 -0.004162 -0.000436 -0.001253 +In 7.32286 1.48062 4.377 -0.001253 -0.004162 -0.000436 +In 4.377 1.48062 7.32286 -0.000436 -0.004162 -0.001253 +In 7.32286 4.377 1.48062 -0.001253 -0.000436 -0.004162 +In 4.377 7.32286 1.48062 -0.000436 -0.001253 -0.004162 +In 10.24187 4.37699 4.37699 -0.000706 0.000773 0.000773 +In 4.37699 10.24187 4.37699 0.000773 -0.000706 0.000773 +In 4.37699 4.37699 10.24187 0.000773 0.000773 -0.000706 +In 1.45988 1.45988 4.39565 -0.000214 -0.000214 -0.00099 +In 1.45988 4.39565 1.45988 -0.000214 -0.00099 -0.000214 +In 4.39565 1.45988 1.45988 -0.00099 -0.000214 -0.000214 +In 4.39429 4.39429 4.39429 0.002542 0.002542 0.002542 +P 8.7824 8.7824 8.7824 -0.000975 -0.000975 -0.000975 +P 0.08108 8.78227 8.78227 0.006684 -0.000109 -0.000109 +P 8.78227 0.08108 8.78227 -0.000109 0.006684 -0.000109 +P 8.78227 8.78227 0.08108 -0.000109 -0.000109 0.006684 +P 8.78196 8.78196 5.7764 -0.001382 -0.001382 -0.005863 +P 8.78196 5.7764 8.78196 -0.001382 -0.005863 -0.001382 +P 5.7764 8.78196 8.78196 -0.005863 -0.001382 -0.001382 +P 0.03577 0.03577 0.03577 0.007876 0.007876 0.007876 +P 0.00015 0.00015 5.85711 0.001443 0.001443 0.002594 +P 0.00015 5.85711 0.00015 0.001443 0.002594 0.001443 +P 5.85711 0.00015 0.00015 0.002594 0.001443 0.001443 +P 0.03682 5.82025 5.82025 0.003011 -0.000104 -0.000104 +P 5.82025 0.03682 5.82025 -0.000104 0.003011 -0.000104 +P 5.82025 5.82025 0.03682 -0.000104 -0.000104 0.003011 +P 5.85474 5.85474 5.85474 0.002884 0.002884 0.002884 +P 2.92908 0.01771 8.78238 -0.000429 0.003192 -0.001826 +P 2.92908 8.78238 0.01771 -0.000429 -0.001826 0.003192 +P 0.01771 2.92908 8.78238 0.003192 -0.000429 -0.001826 +P 0.01771 8.78238 2.92908 0.003192 -0.001826 -0.000429 +P 8.78238 2.92908 0.01771 -0.001826 -0.000429 0.003192 +P 8.78238 0.01771 2.92908 -0.001826 0.003192 -0.000429 +P 2.92895 8.78211 5.83882 -0.000347 0.000287 0.001075 +P 2.92895 5.83882 8.78211 -0.000347 0.001075 0.000287 +P 8.78211 2.92895 5.83882 0.000287 -0.000347 0.001075 +P 5.83882 2.92895 8.78211 0.001075 -0.000347 0.000287 +P 8.78211 5.83882 2.92895 0.000287 0.001075 -0.000347 +P 5.83882 8.78211 2.92895 0.001075 0.000287 -0.000347 +P 2.92816 2.92816 0.0115 -0.001781 -0.001781 0.00076 +P 2.92816 0.0115 2.92816 -0.001781 0.00076 -0.001781 +P 0.0115 2.92816 2.92816 0.00076 -0.001781 -0.001781 +P 2.9276 2.9276 5.84404 -0.00011 -0.00011 0.00429 +P 2.9276 5.84404 2.9276 -0.00011 0.00429 -0.00011 +P 5.84404 2.9276 2.9276 0.00429 -0.00011 -0.00011 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.12873634 stress="-0.92335 1.05173 -0.81918 1.05173 -0.92335 -0.81918 -0.81918 -0.81918 3.43028" pbc="T T T" +In 0.0761 8.79208 8.70727 -0.013939 0.017552 -0.000777 +In 8.79208 0.0761 8.70727 0.017552 -0.013939 -0.000777 +In 8.78064 8.78064 0.48151 -0.001941 -0.001941 0.119207 +In 8.78064 8.78064 5.85595 0.007372 0.007372 0.068378 +In 8.76919 5.77766 8.70727 -0.00445 0.038249 0.020748 +In 5.77766 8.76919 8.70727 0.038249 -0.00445 0.020748 +In 0.06182 0.06182 0.05306 0.000103 0.000103 -0.001811 +In 0.01188 0.01188 5.82429 0.012459 0.012459 0.06401 +In 11.67905 5.88222 11.6709 0.009251 -0.006686 0.058499 +In 5.88222 11.67905 11.6709 -0.006686 0.009251 0.058499 +In 11.70252 5.85875 5.82257 0.021167 0.036617 0.038508 +In 5.85875 11.70252 5.82257 0.036617 0.021167 0.038508 +In 5.79193 5.79193 0.05306 0.035914 0.035914 -0.009256 +In 5.84188 5.84188 5.82429 -0.014295 -0.014295 0.043119 +In 2.92772 0.00166 8.76695 0.011224 0.006952 0.025323 +In 2.93178 8.78554 11.70548 -0.050772 -0.027572 0.060572 +In 0.00166 2.92772 8.76695 0.006952 0.011224 0.025323 +In 0.05783 8.80205 3.01537 -0.097136 0.091098 -0.307502 +In 8.78554 2.93178 11.70548 -0.027572 -0.050772 0.060572 +In 8.80205 0.05783 3.01537 0.091098 -0.097136 -0.307502 +In 2.96527 8.77993 5.80565 -0.377191 0.013182 -0.072524 +In 2.91999 5.85341 8.77044 -0.037 -0.001743 -0.009518 +In 8.77993 2.96527 5.80565 0.013182 -0.377191 -0.072524 +In 5.85341 2.91999 8.77044 -0.001743 -0.037 -0.009518 +In 8.75923 5.79593 3.01537 -0.093063 0.136142 -0.338199 +In 5.79593 8.75923 3.01537 0.136142 -0.093063 -0.338199 +In 2.94837 2.94837 11.69689 -0.228748 -0.228748 0.273234 +In 2.94297 0.01 2.93413 -0.056165 0.088767 -0.225016 +In 0.01 2.94297 2.93413 0.088767 -0.056165 -0.225016 +In 2.9323 2.9323 5.8492 -0.044653 -0.044653 0.091365 +In 2.92467 5.84922 2.91129 -0.123612 -0.107927 -0.001392 +In 5.84922 2.92467 2.91129 -0.107927 -0.123612 -0.001392 +P 8.78064 8.78064 9.81145 0.003852 0.003852 -0.043733 +P 10.46206 10.46206 10.0583 -0.025388 -0.025388 -0.018463 +P 10.2553 7.30597 7.30301 -0.012586 -0.002729 -0.009047 +P 7.30597 10.2553 7.30301 -0.002729 -0.012586 -0.009047 +P 7.09922 7.09922 10.0583 0.014987 0.014987 -0.013149 +P 1.52038 10.25983 7.2413 -0.017965 -0.006708 0.005544 +P 1.46457 7.33214 10.23682 0.021842 -0.008767 -0.012683 +P 10.25983 1.52038 7.2413 -0.006708 -0.017965 0.005544 +P 10.32259 7.23868 1.64066 -0.030654 0.018681 -0.088375 +P 7.33214 1.46457 10.23682 -0.008767 0.021842 -0.012683 +P 7.23868 10.32259 1.64066 0.018681 -0.030654 -0.088375 +P 10.24406 10.24406 4.38559 0.025571 0.025571 0.242154 +P 10.22914 4.38919 10.23682 0.054478 0.005702 -0.067777 +P 4.38919 10.22914 10.23682 0.005702 0.054478 -0.067777 +P 7.31721 7.31721 4.38559 -0.030948 -0.030948 0.253232 +P 7.30144 4.33338 7.2413 -0.174385 0.195176 0.178911 +P 4.33338 7.30144 7.2413 0.195176 -0.174385 0.178911 +P 1.49125 1.49125 10.23655 -0.037467 -0.037467 -0.021593 +P 1.47824 10.24042 1.48664 -0.010742 0.013538 -0.026434 +P 10.24042 1.47824 1.48664 0.013538 -0.010742 -0.026434 +P 1.47958 7.31182 4.37094 0.212453 -0.154802 0.298789 +P 1.45714 4.39662 7.30115 0.003785 -0.004072 -0.014901 +P 7.31182 1.47958 4.37094 -0.154802 0.212453 0.298789 +P 4.39662 1.45714 7.30115 -0.004072 0.003785 -0.014901 +P 7.32086 4.37552 1.48664 0.060268 0.098645 -0.10737 +P 4.37552 7.32086 1.48664 0.098645 0.060268 -0.10737 +P 10.24946 4.37417 4.37094 0.23466 0.016063 0.225787 +P 4.37417 10.24946 4.37094 0.016063 0.23466 0.225787 +P 4.36251 4.36251 10.23655 0.230763 0.230763 -0.213882 +P 1.47761 1.47761 4.37119 -0.002254 -0.002254 0.048336 +P 1.44215 4.41161 1.43963 0.077339 -0.063461 -0.041262 +P 4.41161 1.44215 1.43963 -0.063461 0.077339 -0.041262 +P 4.37614 4.37614 4.37119 0.055971 0.055971 -0.060952 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21875066 stress="-1.13117 2.11844 0.00335 2.11844 -1.13117 0.00335 0.00335 0.00335 3.14843" pbc="T T T" +In 0.07096 8.79114 8.71535 0.003954 -0.002596 0.002962 +In 8.79114 0.07096 8.71535 -0.002596 0.003954 0.002962 +In 8.78254 8.78254 0.47661 0.000191 0.000191 3.4e-5 +In 8.78168 8.78168 5.87372 -0.001744 -0.001744 -0.002348 +In 8.77284 5.78494 8.71612 -0.001376 -0.002371 0.00308 +In 5.78494 8.77284 8.71612 -0.002371 -0.001376 0.00308 +In 0.05578 0.05578 0.04124 0.00208 0.00208 0.014507 +In 0.02207 0.02207 5.84104 0.003964 0.003964 0.003967 +In 11.68768 5.87481 11.66674 0.003022 -0.001635 0.005709 +In 5.87481 11.68768 11.66674 -0.001635 0.003022 0.005709 +In 11.70503 5.86186 5.84075 0.002648 -0.001774 -0.00096 +In 5.86186 11.70503 5.84075 -0.001774 0.002648 -0.00096 +In 5.80054 5.80054 0.04083 -0.000791 -0.000791 0.012333 +In 5.83176 5.83176 5.83975 0.000499 0.000499 0.007135 +In 2.93228 0.0039 8.76977 0.003227 -0.001875 -0.006876 +In 2.92752 8.78316 -0.00372 0.00054 -0.001889 0.008179 +In 0.0039 2.93228 8.76977 -0.001875 0.003227 -0.006876 +In 0.04887 8.80683 2.99242 -0.005215 -0.003117 0.000946 +In 8.78316 2.92752 -0.00372 -0.001889 0.00054 0.008179 +In 8.80683 0.04887 2.99242 -0.003117 -0.005215 0.000946 +In 2.93265 8.78265 5.80967 -0.004023 -0.000637 -0.002535 +In 2.9187 5.85163 8.77106 0.005359 0.004326 -0.009359 +In 8.78265 2.93265 5.80967 -0.000637 -0.004023 -0.002535 +In 5.85163 2.9187 8.77106 0.004326 0.005359 -0.009359 +In 8.7564 5.80857 2.99035 0.00088 0.006095 0.004104 +In 5.80857 8.7564 2.99035 0.006095 0.00088 0.004104 +In 2.9296 2.9296 -0.01178 -0.001362 -0.001362 -0.011292 +In 2.94007 0.01912 2.90995 0.000962 -0.003577 -0.005335 +In 0.01912 2.94007 2.90995 -0.003577 0.000962 -0.005335 +In 2.92913 2.92913 5.85515 -0.001864 -0.001864 -0.005275 +In 2.91525 5.8381 2.90743 -0.000978 0.004967 -0.001845 +In 5.8381 2.91525 2.90743 0.004967 -0.000978 -0.001845 +P 8.78258 8.78258 9.80313 0.001119 0.001119 -0.016739 +P 10.45457 10.45457 10.06134 0.002312 0.002312 0.008331 +P 10.25612 7.30766 7.31267 0.000491 -0.002663 -0.003389 +P 7.30766 10.25612 7.31267 -0.002663 0.000491 -0.003389 +P 7.11065 7.11065 10.06287 -0.001382 -0.001382 0.008491 +P 1.51303 10.26255 7.25809 0.000232 0.001762 -0.002659 +P 1.46596 7.33 10.23413 0.007886 -0.004105 0.004863 +P 10.26255 1.51303 7.25809 0.001762 0.000232 -0.002659 +P 10.32427 7.24053 1.61703 -0.00313 0.001688 -0.001602 +P 7.33 1.46596 10.23413 -0.004105 0.007886 0.004863 +P 7.24053 10.32427 1.61703 0.001688 -0.00313 -0.001602 +P 10.25009 10.25009 4.41464 0.002852 0.002852 0.006564 +P 10.23515 4.38807 10.23248 0.000152 -0.004357 0.005927 +P 4.38807 10.23515 10.23248 -0.004357 0.000152 0.005927 +P 7.3126 7.3126 4.41517 -0.002559 -0.002559 0.00398 +P 7.29806 4.34369 7.26091 0.004181 -0.002128 -0.007366 +P 4.34369 7.29806 7.26091 -0.002128 0.004181 -0.007366 +P 1.48126 1.48126 10.22857 -0.007757 -0.007757 -0.006478 +P 1.47523 10.24418 1.47386 -0.001042 -0.00418 0.001912 +P 10.24418 1.47523 1.47386 -0.00418 -0.001042 0.001912 +P 1.48608 7.29818 4.3875 -0.006003 -0.001898 -0.002661 +P 1.46049 4.39379 7.30596 0.000787 0.003528 -0.002453 +P 7.29818 1.48608 4.3875 -0.001898 -0.006003 -0.002661 +P 4.39379 1.46049 7.30596 0.003528 0.000787 -0.002453 +P 7.32055 4.3803 1.47201 0.003441 0.004596 0.003134 +P 4.3803 7.32055 1.47201 0.004596 0.003441 0.003134 +P 10.26846 4.3755 4.38602 -0.002033 -0.001409 -0.001354 +P 4.3755 10.26846 4.38602 -0.001409 -0.002033 -0.001354 +P 4.37624 4.37624 10.22606 0.00338 0.00338 5.2e-5 +P 1.47848 1.47848 4.36994 -0.004402 -0.004402 -0.008624 +P 1.45222 4.40332 1.42539 0.00218 -0.00276 -5.2e-5 +P 4.40332 1.45222 1.42539 -0.00276 0.00218 -5.2e-5 +P 4.37723 4.37723 4.36544 0.005332 0.005332 0.000626 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21904091 stress="-1.13879 2.14988 0.04058 2.14988 -1.13879 0.04058 0.04058 0.04058 3.10347" pbc="T T T" +In 0.07159 8.79103 8.71611 -0.002347 -0.005379 0.005695 +In 8.79103 0.07159 8.71611 -0.005379 -0.002347 0.005695 +In 8.78279 8.78279 0.47565 -0.000611 -0.000611 -0.008618 +In 8.78161 8.78161 5.87341 -0.00135 -0.00135 0.003319 +In 8.77255 5.78437 8.71643 0.004458 0.002714 0.00853 +In 5.78437 8.77255 8.71643 0.002714 0.004458 0.00853 +In 0.0558 0.0558 0.04131 0.000654 0.000654 0.022045 +In 0.02278 0.02278 5.84197 0.003873 0.003873 -0.000222 +In 11.68861 5.87433 11.66631 -0.001022 -0.001334 0.009718 +In 5.87433 11.68861 11.66631 -0.001334 -0.001022 0.009718 +In 11.70482 5.86129 5.84085 0.005428 0.001123 0.000221 +In 5.86129 11.70482 5.84085 0.001123 0.005428 0.000221 +In 5.80036 5.80036 0.04128 0.001912 0.001912 0.012561 +In 5.8316 5.8316 5.84142 -0.001346 -0.001346 0.000832 +In 2.9329 0.00394 8.76946 -0.000559 -0.00357 -0.005765 +In 2.92739 8.78249 -0.00328 0.002352 0.004362 0.00665 +In 0.00394 2.9329 8.76946 -0.00357 -0.000559 -0.005765 +In 0.04807 8.80663 2.99211 -0.004208 0.002256 0.005973 +In 8.78249 2.92739 -0.00328 0.004362 0.002352 0.00665 +In 8.80663 0.04807 2.99211 0.002256 -0.004208 0.005973 +In 2.93166 8.78237 5.80976 -8.1e-5 0.008842 -0.00827 +In 2.91928 5.85198 8.77055 0.006453 0.00364 -0.006916 +In 8.78237 2.93166 5.80976 0.008842 -8.1e-5 -0.00827 +In 5.85198 2.91928 8.77055 0.00364 0.006453 -0.006916 +In 8.75666 5.80898 2.99044 -0.000974 0.007703 0.008128 +In 5.80898 8.75666 2.99044 0.007703 -0.000974 0.008128 +In 2.92896 2.92896 -0.01355 0.000594 0.000594 -0.01424 +In 2.94033 0.01863 2.90916 0.000757 -0.003095 -0.003146 +In 0.01863 2.94033 2.90916 -0.003095 0.000757 -0.003146 +In 2.92862 2.92862 5.8551 0.001544 0.001544 -0.013424 +In 2.9151 5.8383 2.90715 -0.001007 0.007414 -0.003534 +In 5.8383 2.9151 2.90715 0.007414 -0.001007 -0.003534 +P 8.78298 8.78298 9.80059 -0.000474 -0.000474 0.001335 +P 10.45431 10.45431 10.06261 0.001246 0.001246 0.001029 +P 10.25638 7.30739 7.31303 -0.001541 -0.001066 -0.002804 +P 7.30739 10.25638 7.31303 -0.001066 -0.001541 -0.002804 +P 7.11116 7.11116 10.06404 -0.001621 -0.001621 0.003965 +P 1.5127 10.26204 7.25881 0.004874 0.00809 -0.005538 +P 1.46695 7.32952 10.23434 0.003508 -0.003064 0.002794 +P 10.26204 1.5127 7.25881 0.00809 0.004874 -0.005538 +P 10.32449 7.24013 1.6172 -0.005083 0.004799 -0.012045 +P 7.32952 1.46695 10.23434 -0.003064 0.003508 0.002794 +P 7.24013 10.32449 1.6172 0.004799 -0.005083 -0.012045 +P 10.25057 10.25057 4.4159 0.001996 0.001996 -0.001044 +P 10.23544 4.3875 10.23292 -0.00345 -0.001324 0.004919 +P 4.3875 10.23544 10.23292 -0.001324 -0.00345 0.004919 +P 7.31221 7.31221 4.4158 -0.001987 -0.001987 0.002094 +P 7.29945 4.34313 7.26098 -0.005784 0.001621 -0.008605 +P 4.34313 7.29945 7.26098 0.001621 -0.005784 -0.008605 +P 1.48001 1.48001 10.22794 -0.001241 -0.001241 -0.010339 +P 1.47513 10.24382 1.47385 -0.003355 -0.004728 0.001161 +P 10.24382 1.47513 1.47385 -0.004728 -0.003355 0.001161 +P 1.48562 7.29872 4.38773 -0.006519 -0.010895 -0.008011 +P 1.46122 4.39377 7.30634 -0.002969 0.004475 -0.00686 +P 7.29872 1.48562 4.38773 -0.010895 -0.006519 -0.008011 +P 4.39377 1.46122 7.30634 0.004475 -0.002969 -0.00686 +P 7.32157 4.38119 1.47194 -0.005769 -0.001301 0.006888 +P 4.38119 7.32157 1.47194 -0.001301 -0.005769 0.006888 +P 10.26849 4.37569 4.38579 -0.004794 -0.00832 0.002273 +P 4.37569 10.26849 4.38579 -0.00832 -0.004794 0.002273 +P 4.37693 4.37693 10.22573 -0.001419 -0.001419 0.000169 +P 1.47843 1.47843 4.36847 -0.005215 -0.005215 -0.000329 +P 1.45269 4.40222 1.42453 0.002891 0.004921 0.003949 +P 4.40222 1.45269 1.42453 0.004921 0.002891 0.003949 +P 4.37744 4.37744 4.36484 0.004306 0.004306 0.010055 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21955505 stress="-1.15514 2.10627 0.00499 2.10627 -1.15514 0.00499 0.00499 0.00499 3.0863" pbc="T T T" +In 0.07187 8.79047 8.7172 -0.002168 -0.002919 0.003244 +In 8.79047 0.07187 8.7172 -0.002919 -0.002168 0.003244 +In 8.78294 8.78294 0.47415 -0.001648 -0.001648 -0.010373 +In 8.78144 8.78144 5.87346 -2.0e-5 -2.0e-5 0.004853 +In 8.77273 5.78418 8.71742 0.002751 0.00289 0.00634 +In 5.78418 8.77273 8.71742 0.00289 0.002751 0.00634 +In 0.05588 0.05588 0.0433 0.000638 0.000638 0.009937 +In 0.02366 0.02366 5.84267 0.001403 0.001403 -0.002826 +In 11.68924 5.87384 11.66684 -0.001602 -0.001531 0.005643 +In 5.87384 11.68924 11.66684 -0.001531 -0.001602 0.005643 +In 11.70514 5.86095 5.84095 -0.000334 6.3e-5 -0.000915 +In 5.86095 11.70514 5.84095 6.3e-5 -0.000334 -0.000915 +In 5.80039 5.80039 0.04274 0.000605 0.000605 0.004519 +In 5.83137 5.83137 5.84278 -0.000973 -0.000973 -0.004088 +In 2.93332 0.00366 8.76872 0.002165 -0.002349 -0.002764 +In 2.9275 8.78235 -0.00235 0.002511 0.002141 0.003229 +In 0.00366 2.93332 8.76872 -0.002349 0.002165 -0.002764 +In 0.04709 8.80668 2.9924 -0.004597 0.00065 0.004819 +In 8.78235 2.9275 -0.00235 0.002141 0.002511 0.003229 +In 8.80668 0.04709 2.9924 0.00065 -0.004597 0.004819 +In 2.93089 8.78293 5.80911 -0.003527 0.002166 -0.008671 +In 2.92029 5.85257 8.76955 0.003501 0.000134 -0.002894 +In 8.78293 2.93089 5.80911 0.002166 -0.003527 -0.008671 +In 5.85257 2.92029 8.76955 0.000134 0.003501 -0.002894 +In 8.75677 5.80998 2.99124 0.001084 0.004609 0.005426 +In 5.80998 8.75677 2.99124 0.004609 0.001084 0.005426 +In 2.92852 2.92852 -0.01616 -0.000817 -0.000817 -0.008522 +In 2.9406 0.01798 2.90827 -0.000231 -0.000459 -0.000937 +In 0.01798 2.9406 2.90827 -0.000459 -0.000231 -0.000937 +In 2.92837 2.92837 5.85388 0.001546 0.001546 -0.012309 +In 2.9149 5.83911 2.90662 0.003274 -0.000224 0.001178 +In 5.83911 2.9149 2.90662 -0.000224 0.003274 0.001178 +P 8.78325 8.78325 9.79875 -0.000235 -0.000235 0.00354 +P 10.45422 10.45422 10.06368 0.003247 0.003247 -0.000522 +P 10.25644 7.30709 7.31307 -0.000576 -0.000608 -0.001076 +P 7.30709 10.25644 7.31307 -0.000608 -0.000576 -0.001076 +P 7.11142 7.11142 10.06529 -0.003138 -0.003138 0.002243 +P 1.51288 10.26236 7.25887 -6.9e-5 0.001169 -0.002834 +P 1.46803 7.32888 10.23475 0.000212 -0.002303 0.002407 +P 10.26236 1.51288 7.25887 0.001169 -6.9e-5 -0.002834 +P 10.32421 7.24023 1.61627 -0.005873 0.006155 -0.008077 +P 7.32888 1.46803 10.23475 -0.002303 0.000212 0.002407 +P 7.24023 10.32421 1.61627 0.006155 -0.005873 -0.008077 +P 10.25111 10.25111 4.41678 -0.000614 -0.000614 0.000202 +P 10.23536 4.38693 10.2337 5.1e-5 0.001078 0.003157 +P 4.38693 10.23536 10.2337 0.001078 5.1e-5 0.003157 +P 7.31173 7.31173 4.41648 0.000589 0.000589 0.004841 +P 7.30002 4.34285 7.26027 0.000687 0.005164 -0.005048 +P 4.34285 7.30002 7.26027 0.005164 0.000687 -0.005048 +P 1.47894 1.47894 10.22655 -0.001047 -0.001047 -0.004832 +P 1.47476 10.24312 1.47394 -0.001995 -0.004815 0.005239 +P 10.24312 1.47476 1.47394 -0.004815 -0.001995 0.005239 +P 1.48469 7.29818 4.38721 -0.002513 -0.005083 -0.005611 +P 1.46153 4.39415 7.30603 -0.000114 -0.000498 -0.005597 +P 7.29818 1.48469 4.38721 -0.005083 -0.002513 -0.005611 +P 4.39415 1.46153 7.30603 -0.000498 -0.000114 -0.005597 +P 7.32185 4.38176 1.47249 -0.002415 -0.00232 0.008511 +P 4.38176 7.32185 1.47249 -0.00232 -0.002415 0.008511 +P 10.26809 4.3751 4.38582 0.000198 -0.001444 -0.000321 +P 4.3751 10.26809 4.38582 -0.001444 0.000198 -0.000321 +P 4.37734 4.37734 10.22549 0.001565 0.001565 -0.001958 +P 1.47792 1.47792 4.3673 -0.001501 -0.001501 -0.000626 +P 1.45331 4.40181 1.42421 0.004229 0.00246 0.003227 +P 4.40181 1.45331 1.42421 0.00246 0.004229 0.003227 +P 4.37799 4.37799 4.36526 0.001625 0.001625 0.000569 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21984839 stress="-1.17267 2.05866 -0.03355 2.05866 -1.17267 -0.03355 -0.03355 -0.03355 3.06661" pbc="T T T" +In 0.07219 8.78984 8.71843 -0.001961 0.000106 6.1e-5 +In 8.78984 0.07219 8.71843 0.000106 -0.001961 6.1e-5 +In 8.7831 8.7831 0.47244 -0.002738 -0.002738 -0.012242 +In 8.78124 8.78124 5.87352 0.001624 0.001624 0.006303 +In 8.77292 5.78395 8.71854 0.00074 0.003041 0.003511 +In 5.78395 8.77292 8.71854 0.003041 0.00074 0.003511 +In 0.05596 0.05596 0.04556 0.000664 0.000664 -0.004526 +In 0.02467 0.02467 5.84347 -0.00169 -0.00169 -0.005868 +In 11.68995 5.87329 11.66744 -0.00226 -0.001633 0.00071 +In 5.87329 11.68995 11.66744 -0.001633 -0.00226 0.00071 +In 11.7055 5.86056 5.84105 -0.007162 -0.001117 -0.002253 +In 5.86056 11.7055 5.84105 -0.001117 -0.007162 -0.002253 +In 5.80042 5.80042 0.04439 -0.000991 -0.000991 -0.004886 +In 5.8311 5.8311 5.84432 -0.00044 -0.00044 -0.009831 +In 2.9338 0.00335 8.76787 0.005283 -0.000772 0.000981 +In 2.92763 8.7822 -0.0013 0.002649 -0.00041 -0.00104 +In 0.00335 2.9338 8.76787 -0.000772 0.005283 0.000981 +In 0.04597 8.80673 2.99273 -0.004793 -0.00126 0.00326 +In 8.7822 2.92763 -0.0013 -0.00041 0.002649 -0.00104 +In 8.80673 0.04597 2.99273 -0.00126 -0.004793 0.00326 +In 2.93001 8.78357 5.80836 -0.007422 -0.005771 -0.008711 +In 2.92145 5.85324 8.76842 -9.1e-5 -0.003994 0.002008 +In 8.78357 2.93001 5.80836 -0.005771 -0.007422 -0.008711 +In 5.85324 2.92145 8.76842 -0.003994 -9.1e-5 0.002008 +In 8.7569 5.8111 2.99213 0.003456 0.00068 0.001948 +In 5.8111 8.7569 2.99213 0.00068 0.003456 0.001948 +In 2.92802 2.92802 -0.01913 -0.002345 -0.002345 -0.001217 +In 2.9409 0.01724 2.90726 -0.001435 0.002787 0.00185 +In 0.01724 2.9409 2.90726 0.002787 -0.001435 0.00185 +In 2.92808 2.92808 5.8525 0.00155 0.00155 -0.010369 +In 2.91467 5.84003 2.90602 0.008239 -0.009293 0.006787 +In 5.84003 2.91467 2.90602 -0.009293 0.008239 0.006787 +P 8.78355 8.78355 9.79666 7.2e-5 7.2e-5 0.006062 +P 10.45412 10.45412 10.0649 0.005482 0.005482 -0.002278 +P 10.25651 7.30675 7.31311 0.00056 -3.8e-5 0.000937 +P 7.30675 10.25651 7.31311 -3.8e-5 0.00056 0.000937 +P 7.11171 7.11171 10.06672 -0.004805 -0.004805 0.000338 +P 1.51308 10.26273 7.25894 -0.0056 -0.0066 0.000222 +P 1.46926 7.32815 10.23521 -0.003511 -0.001395 0.001976 +P 10.26273 1.51308 7.25894 -0.0066 -0.0056 0.000222 +P 10.32389 7.24036 1.61522 -0.006748 0.007695 -0.003553 +P 7.32815 1.46926 10.23521 -0.001395 -0.003511 0.001976 +P 7.24036 10.32389 1.61522 0.007695 -0.006748 -0.003553 +P 10.25173 10.25173 4.41778 -0.003518 -0.003518 0.001625 +P 10.23527 4.3863 10.23458 0.004015 0.003835 0.001216 +P 4.3863 10.23527 10.23458 0.003835 0.004015 0.001216 +P 7.31119 7.31119 4.41724 0.003521 0.003521 0.007969 +P 7.30067 4.34253 7.25947 0.008045 0.009215 -0.001011 +P 4.34253 7.30067 7.25947 0.009215 0.008045 -0.001011 +P 1.47772 1.47772 10.22497 -0.000807 -0.000807 0.001456 +P 1.47434 10.24233 1.47404 -0.000423 -0.004852 0.009909 +P 10.24233 1.47434 1.47404 -0.004852 -0.000423 0.009909 +P 1.48364 7.29756 4.38661 0.00204 0.001536 -0.002896 +P 1.46187 4.39458 7.30568 0.00317 -0.00608 -0.00415 +P 7.29756 1.48364 4.38661 0.001536 0.00204 -0.002896 +P 4.39458 1.46187 7.30568 -0.00608 0.00317 -0.00415 +P 7.32217 4.38241 1.47312 0.001399 -0.003451 0.010413 +P 4.38241 7.32217 1.47312 -0.003451 0.001399 0.010413 +P 10.26764 4.37444 4.38584 0.00585 0.006366 -0.00323 +P 4.37444 10.26764 4.38584 0.006366 0.00585 -0.00323 +P 4.3778 4.3778 10.22522 0.00497 0.00497 -0.004323 +P 1.47736 1.47736 4.36599 0.00273 0.00273 -0.000948 +P 1.45401 4.40134 1.42385 0.005763 -0.000277 0.002477 +P 4.40134 1.45401 1.42385 -0.000277 0.005763 0.002477 +P 4.37861 4.37861 4.36574 -0.001402 -0.001402 -0.01011 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22015303 stress="-1.1892 2.05111 -0.01765 2.05111 -1.1892 -0.01765 -0.01765 -0.01765 3.09689" pbc="T T T" +In 0.07222 8.78936 8.7194 -0.001701 -0.000165 -0.001525 +In 8.78936 0.07222 8.7194 -0.000165 -0.001701 -0.001525 +In 8.78293 8.78293 0.4698 -0.003342 -0.003342 0.004806 +In 8.78126 8.78126 5.87424 0.002052 0.002052 0.00802 +In 8.77316 5.78411 8.71978 0.001274 0.004202 -0.00031 +In 5.78411 8.77316 8.71978 0.004202 0.001274 -0.00031 +In 0.05609 0.05609 0.04682 0.000414 0.000414 -0.00208 +In 0.02527 0.02527 5.84345 -0.003173 -0.003173 -0.00316 +In 11.69025 5.87269 11.66799 0.000299 0.001858 0.004564 +In 5.87269 11.69025 11.66799 0.001858 0.000299 0.004564 +In 11.705 5.86014 5.84089 -0.00252 0.001089 0.00032 +In 5.86014 11.705 5.84089 0.001089 -0.00252 0.00032 +In 5.80034 5.80034 0.04515 -0.001381 -0.001381 0.003102 +In 5.83084 5.83084 5.84445 0.000788 0.000788 -0.007086 +In 2.93474 0.00302 8.76733 -0.00028 -0.000345 -0.000283 +In 2.92802 8.78203 -0.0006 -0.000242 -0.002142 -0.001125 +In 0.00302 2.93474 8.76733 -0.000345 -0.00028 -0.000283 +In 0.04459 8.80663 2.99334 -0.0041 -0.004302 -0.000337 +In 8.78203 2.92802 -0.0006 -0.002142 -0.000242 -0.001125 +In 8.80663 0.04459 2.99334 -0.004302 -0.0041 -0.000337 +In 2.92853 8.78344 5.80684 0.000274 -0.003808 -0.002226 +In 2.92233 5.85333 8.76775 -0.0022 0.000644 -0.001682 +In 8.78344 2.92853 5.80684 -0.003808 0.000274 -0.002226 +In 5.85333 2.92233 8.76775 0.000644 -0.0022 -0.001682 +In 8.75738 5.81205 2.99304 0.002029 0.00243 -0.001651 +In 5.81205 8.75738 2.99304 0.00243 0.002029 -0.001651 +In 2.92738 2.92738 -0.02156 0.001617 0.001617 0.003249 +In 2.94098 0.01697 2.90668 4.0e-6 0.004766 0.001142 +In 0.01697 2.94098 2.90668 0.004766 4.0e-6 0.001142 +In 2.92802 2.92802 5.85031 0.00086 0.00086 -0.002762 +In 2.91538 5.83973 2.90629 0.001692 -0.006754 0.00402 +In 5.83973 2.91538 2.90629 -0.006754 0.001692 0.00402 +P 8.7838 8.7838 9.7957 0.001522 0.001522 -0.01232 +P 10.45463 10.45463 10.0656 0.00306 0.00306 -0.005202 +P 10.25663 7.30649 7.31324 0.001554 4.7e-5 0.004203 +P 7.30649 10.25663 7.31324 4.7e-5 0.001554 0.004203 +P 7.11141 7.11141 10.06786 -0.002253 -0.002253 -0.002168 +P 1.51263 10.2623 7.25902 -0.002525 -0.005554 0.000642 +P 1.46982 7.32744 10.23578 -0.002888 0.000266 -0.000206 +P 10.2623 1.51263 7.25902 -0.005554 -0.002525 0.000642 +P 10.32291 7.24129 1.61401 -0.002565 0.002244 0.000828 +P 7.32744 1.46982 10.23578 0.000266 -0.002888 -0.000206 +P 7.24129 10.32291 1.61401 0.002244 -0.002565 0.000828 +P 10.25183 10.25183 4.41873 -0.004428 -0.004428 0.003307 +P 10.23563 4.38622 10.2354 0.001493 0.002971 -0.000575 +P 4.38622 10.23563 10.2354 0.002971 0.001493 -0.000575 +P 7.31115 7.31115 4.4187 0.005429 0.005429 0.001522 +P 7.30204 4.34328 7.25874 0.005374 0.001646 0.001126 +P 4.34328 7.30204 7.25874 0.001646 0.005374 0.001126 +P 1.47669 1.47669 10.2239 0.000623 0.000623 0.001232 +P 1.47397 10.24119 1.4752 9.6e-5 0.000717 0.003659 +P 10.24119 1.47397 1.4752 0.000717 9.6e-5 0.003659 +P 1.48305 7.29725 4.38583 -0.000443 -0.004095 -0.002215 +P 1.46248 4.39425 7.30495 0.003404 -0.003275 -0.003932 +P 7.29725 1.48305 4.38583 -0.004095 -0.000443 -0.002215 +P 4.39425 1.46248 7.30495 -0.003275 0.003404 -0.003932 +P 7.32257 4.38254 1.47473 0.000444 0.001313 0.002809 +P 4.38254 7.32257 1.47473 0.001313 0.000444 0.002809 +P 10.26792 4.37461 4.38551 0.003716 0.001126 -0.002264 +P 4.37461 10.26792 4.38551 0.001126 0.003716 -0.002264 +P 4.37869 4.37869 10.22454 -0.00037 -0.00037 0.000591 +P 1.47721 1.47721 4.36486 0.002063 0.002063 0.000462 +P 1.45518 4.40095 1.42384 0.002275 -0.001519 0.000112 +P 4.40095 1.45518 1.42384 -0.001519 0.002275 0.000112 +P 4.37894 4.37894 4.36502 -0.001306 -0.001306 -0.001696 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22023536 stress="-1.19787 2.04603 -0.00954 2.04603 -1.19787 -0.00954 -0.00954 -0.00954 3.12001" pbc="T T T" +In 0.07224 8.78909 8.71994 -0.001415 -0.000432 -0.00205 +In 8.78909 0.07224 8.71994 -0.000432 -0.001415 -0.00205 +In 8.78283 8.78283 0.4683 -0.003616 -0.003616 0.014272 +In 8.78128 8.78128 5.87466 0.002219 0.002219 0.008903 +In 8.77329 5.7842 8.72049 0.001544 0.004647 -0.002304 +In 5.7842 8.77329 8.72049 0.004647 0.001544 -0.002304 +In 0.05617 0.05617 0.04754 0.000239 0.000239 -0.00039 +In 0.0256 0.0256 5.84344 -0.003795 -0.003795 -0.001438 +In 11.69043 5.87235 11.66829 0.001858 0.003675 0.00682 +In 5.87235 11.69043 11.66829 0.003675 0.001858 0.00682 +In 11.70472 5.8599 5.8408 0.00037 0.002309 0.001894 +In 5.8599 11.70472 5.8408 0.002309 0.00037 0.001894 +In 5.80029 5.80029 0.04557 -0.001558 -0.001558 0.007914 +In 5.8307 5.8307 5.84453 0.00125 0.00125 -0.005056 +In 2.93527 0.00283 8.76702 -0.003437 -0.000142 -0.00112 +In 2.92823 8.78194 -0.0002 -0.00181 -0.003159 -0.000907 +In 0.00283 2.93527 8.76702 -0.000142 -0.003437 -0.00112 +In 0.04381 8.80657 2.99369 -0.003823 -0.006039 -0.002335 +In 8.78194 2.92823 -0.0002 -0.003159 -0.00181 -0.000907 +In 8.80657 0.04381 2.99369 -0.006039 -0.003823 -0.002335 +In 2.92769 8.78336 5.80598 0.004698 -0.002439 0.00152 +In 2.92283 5.85338 8.76738 -0.003103 0.003423 -0.004099 +In 8.78336 2.92769 5.80598 -0.002439 0.004698 0.00152 +In 5.85338 2.92283 8.76738 0.003423 -0.003103 -0.004099 +In 8.75765 5.81259 2.99355 0.001211 0.003613 -0.003533 +In 5.81259 8.75765 2.99355 0.003613 0.001211 -0.003533 +In 2.92701 2.92701 -0.02294 0.003758 0.003758 0.005292 +In 2.94103 0.01681 2.90635 0.00091 0.00564 0.000412 +In 0.01681 2.94103 2.90635 0.00564 0.00091 0.000412 +In 2.92798 2.92798 5.84907 0.000405 0.000405 0.001434 +In 2.91578 5.83957 2.90644 -0.002218 -0.004958 0.00222 +In 5.83957 2.91578 2.90644 -0.004958 -0.002218 0.00222 +P 8.78393 8.78393 9.79515 0.002336 0.002336 -0.023207 +P 10.45492 10.45492 10.06599 0.001154 0.001154 -0.006839 +P 10.2567 7.30634 7.31331 0.002129 4.0e-5 0.005945 +P 7.30634 10.2567 7.31331 4.0e-5 0.002129 0.005945 +P 7.11125 7.11125 10.0685 -0.000321 -0.000321 -0.003541 +P 1.51238 10.26205 7.25906 -0.000798 -0.004958 0.000815 +P 1.47015 7.32704 10.23611 -0.002578 0.001185 -0.001454 +P 10.26205 1.51238 7.25906 -0.004958 -0.000798 0.000815 +P 10.32236 7.24181 1.61333 -0.000209 -0.000881 0.003296 +P 7.32704 1.47015 10.23611 0.001185 -0.002578 -0.001454 +P 7.24181 10.32236 1.61333 -0.000881 -0.000209 0.003296 +P 10.25189 10.25189 4.41927 -0.004966 -0.004966 0.004232 +P 10.23584 4.38617 10.23586 7.4e-5 0.002494 -0.001596 +P 4.38617 10.23584 10.23586 0.002494 7.4e-5 -0.001596 +P 7.31113 7.31113 4.41952 0.006485 0.006485 -0.00212 +P 7.30281 4.3437 7.25833 0.003738 -0.002673 0.002299 +P 4.3437 7.30281 7.25833 -0.002673 0.003738 0.002299 +P 1.4761 1.4761 10.2233 0.001394 0.001394 0.001087 +P 1.47376 10.24054 1.47585 0.000397 0.003885 0.000156 +P 10.24054 1.47376 1.47585 0.003885 0.000397 0.000156 +P 1.48271 7.29707 4.3854 -0.001843 -0.007245 -0.001787 +P 1.46283 4.39407 7.30455 0.003467 -0.001687 -0.003809 +P 7.29707 1.48271 4.3854 -0.007245 -0.001843 -0.001787 +P 4.39407 1.46283 7.30455 -0.001687 0.003467 -0.003809 +P 7.32279 4.38261 1.47564 -0.000126 0.003974 -0.001466 +P 4.38261 7.32279 1.47564 0.003974 -0.000126 -0.001466 +P 10.26808 4.37471 4.38533 0.002503 -0.001833 -0.001737 +P 4.37471 10.26808 4.38533 -0.001833 0.002503 -0.001737 +P 4.3792 4.3792 10.22416 -0.00336 -0.00336 0.003262 +P 1.47713 1.47713 4.36423 0.001685 0.001685 0.001246 +P 1.45584 4.40073 1.42384 0.00025 -0.002255 -0.001226 +P 4.40073 1.45584 1.42384 -0.002255 0.00025 -0.001226 +P 4.37912 4.37912 4.36461 -0.001284 -0.001284 0.003039 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22044222 stress="-1.19586 2.0107 -0.01028 2.0107 -1.19586 -0.01028 -0.01028 -0.01028 3.04251" pbc="T T T" +In 0.07209 8.78866 8.72046 0.00129 -0.00037 0.000879 +In 8.78866 0.07209 8.72046 -0.00037 0.00129 0.000879 +In 8.78226 8.78226 0.46793 -0.004377 -0.004377 -0.027284 +In 8.78156 8.78156 5.8763 0.000224 0.000224 0.009597 +In 8.77366 5.78488 8.7212 0.001621 0.000618 -0.000294 +In 5.78488 8.77366 8.7212 0.000618 0.001621 -0.000294 +In 0.05631 0.05631 0.04849 -0.00058 -0.00058 -0.000821 +In 0.02562 0.02562 5.84326 -0.002203 -0.002203 0.002683 +In 11.69089 5.87231 11.66954 0.001843 0.001687 0.001127 +In 5.87231 11.69089 11.66954 0.001687 0.001843 0.001127 +In 11.70437 5.85984 5.84091 0.001746 -0.00052 0.003318 +In 5.85984 11.70437 5.84091 -0.00052 0.001746 0.003318 +In 5.80004 5.80004 0.04712 -0.001072 -0.001072 0.001129 +In 5.83064 5.83064 5.84403 0.004117 0.004117 0.002871 +In 2.93561 0.00255 8.76645 -0.004017 0.000396 -0.001951 +In 2.92832 8.78143 0.00025 -0.001414 0.00011 -0.00129 +In 0.00255 2.93561 8.76645 0.000396 -0.004017 -0.001951 +In 0.04225 8.80577 2.99389 0.002544 0.000125 -0.000147 +In 8.78143 2.92832 0.00025 0.00011 -0.001414 -0.00129 +In 8.80577 0.04225 2.99389 0.000125 0.002544 -0.000147 +In 2.92708 8.78296 5.80496 0.003807 0.000765 -0.000633 +In 2.92316 5.85386 8.76636 -0.00203 0.002021 -0.001479 +In 8.78296 2.92708 5.80496 0.000765 0.003807 -0.000633 +In 5.85386 2.92316 8.76636 0.002021 -0.00203 -0.001479 +In 8.75817 5.81377 2.99385 -0.000445 -0.001541 0.00053 +In 5.81377 8.75817 2.99385 -0.001541 -0.000445 0.00053 +In 2.92696 2.92696 -0.02423 0.001781 0.001781 0.00186 +In 2.9412 0.01728 2.90594 -6.6e-5 0.00294 0.000109 +In 0.01728 2.9412 2.90594 0.00294 -6.6e-5 0.000109 +In 2.92799 2.92799 5.8475 -0.000709 -0.000709 0.004851 +In 2.91608 5.83874 2.90692 -0.002823 0.00079 -0.004249 +In 5.83874 2.91608 2.90692 0.00079 -0.002823 -0.004249 +P 8.78441 8.78441 9.7916 0.004092 0.004092 0.015018 +P 10.45547 10.45547 10.06572 -0.001355 -0.001355 -0.004317 +P 10.25704 7.30613 7.31413 0.00269 -0.000587 0.001223 +P 7.30613 10.25704 7.31413 -0.000587 0.00269 0.001223 +P 7.11097 7.11097 10.06897 0.000206 0.000206 0.001996 +P 1.51193 10.26111 7.25922 0.002136 -0.000287 -0.003553 +P 1.47029 7.32661 10.23638 -0.002156 0.000804 -0.001464 +P 10.26111 1.51193 7.25922 -0.000287 0.002136 -0.003553 +P 10.32156 7.24244 1.61278 0.004338 -0.006908 0.002189 +P 7.32661 1.47029 10.23638 0.000804 -0.002156 -0.001464 +P 7.24244 10.32156 1.61278 -0.006908 0.004338 0.002189 +P 10.25137 10.25137 4.42053 -0.00285 -0.00285 -0.001912 +P 10.23614 4.38641 10.23631 -0.000118 0.001321 0.000771 +P 4.38641 10.23614 10.23631 0.001321 -0.000118 0.000771 +P 7.31187 7.31187 4.42042 0.004682 0.004682 -0.003399 +P 7.30434 4.34397 7.25803 -0.004382 0.000507 0.001009 +P 4.34397 7.30434 7.25803 0.000507 -0.004382 0.001009 +P 1.47545 1.47545 10.22258 0.003191 0.003191 0.002701 +P 1.47351 10.24011 1.47678 -0.000152 0.00225 -0.002354 +P 10.24011 1.47351 1.47678 0.00225 -0.000152 -0.002354 +P 1.48202 7.29596 4.38457 -0.00029 -0.002167 0.000898 +P 1.46373 4.39361 7.30352 -0.002411 0.001479 0.000642 +P 7.29596 1.48202 4.38457 -0.002167 -0.00029 0.000898 +P 4.39361 1.46373 7.30352 0.001479 -0.002411 0.000642 +P 7.32309 4.38319 1.47674 -0.001073 -1.0e-6 -0.001529 +P 4.38319 7.32309 1.47674 -1.0e-6 -0.001073 -0.001529 +P 10.2686 4.37462 4.38486 -0.002268 -0.002087 -0.000629 +P 4.37462 10.2686 4.38486 -0.002087 -0.002268 -0.000629 +P 4.3795 4.3795 10.22401 -0.001244 -0.001244 -0.000415 +P 1.47722 1.47722 4.36348 -0.001516 -0.001516 0.004667 +P 1.4568 4.40014 1.42368 -0.001886 -2.8e-5 -0.001201 +P 4.40014 1.4568 1.42368 -2.8e-5 -0.001886 -0.001201 +P 4.37923 4.37923 4.3644 -0.000188 -0.000188 0.00693 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22040623 stress="-1.1926 2.02273 -0.01047 2.02273 -1.1926 -0.01047 -0.01047 -0.01047 3.06827" pbc="T T T" +In 0.07214 8.78879 8.72031 0.000502 -0.000174 -0.000169 +In 8.78879 0.07214 8.72031 -0.000174 0.000502 -0.000169 +In 8.78243 8.78243 0.46804 -0.003878 -0.003878 -0.014575 +In 8.78148 8.78148 5.8758 0.000762 0.000762 0.009035 +In 8.77355 5.78467 8.72099 0.001417 0.001635 -0.001123 +In 5.78467 8.77355 8.72099 0.001635 0.001417 -0.001123 +In 0.05627 0.05627 0.0482 -0.000398 -0.000398 -0.001106 +In 0.02562 0.02562 5.84331 -0.002689 -0.002689 0.001575 +In 11.69075 5.87232 11.66916 0.0017 0.002324 0.002566 +In 5.87232 11.69075 11.66916 0.002324 0.0017 0.002566 +In 11.70448 5.85986 5.84088 0.001545 0.000334 0.002885 +In 5.85986 11.70448 5.84088 0.000334 0.001545 0.002885 +In 5.80011 5.80011 0.04665 -0.001153 -0.001153 0.002665 +In 5.83066 5.83066 5.84418 0.00324 0.00324 0.000719 +In 2.93551 0.00264 8.76662 -0.003952 0.000312 -0.001525 +In 2.92829 8.78158 0.00011 -0.001588 -0.000742 -0.001346 +In 0.00264 2.93551 8.76662 0.000312 -0.003952 -0.001525 +In 0.04273 8.80601 2.99382 0.000966 -0.001565 -0.000859 +In 8.78158 2.92829 0.00011 -0.000742 -0.001588 -0.001346 +In 8.80601 0.04273 2.99382 -0.001565 0.000966 -0.000859 +In 2.92727 8.78309 5.80527 0.004234 -0.000137 0.000325 +In 2.92306 5.85371 8.76667 -0.002461 0.002321 -0.002026 +In 8.78309 2.92727 5.80527 -0.000137 0.004234 0.000325 +In 5.85371 2.92306 8.76667 0.002321 -0.002461 -0.002026 +In 8.75801 5.81341 2.99376 -7.3e-5 -0.000261 -0.000788 +In 5.81341 8.75801 2.99376 -0.000261 -7.3e-5 -0.000788 +In 2.92697 2.92697 -0.02384 0.002381 0.002381 0.003198 +In 2.94115 0.01714 2.90607 0.0002 0.00367 0.000308 +In 0.01714 2.94115 2.90607 0.00367 0.0002 0.000308 +In 2.92799 2.92799 5.84798 -0.000397 -0.000397 0.004212 +In 2.91599 5.83899 2.90678 -0.002767 -0.000786 -0.002404 +In 5.83899 2.91599 2.90678 -0.000786 -0.002767 -0.002404 +P 8.78426 8.78426 9.79267 0.003551 0.003551 0.003667 +P 10.4553 10.4553 10.0658 -0.000481 -0.000481 -0.005101 +P 10.25694 7.30619 7.31388 0.002448 -0.000338 0.002659 +P 7.30619 10.25694 7.31388 -0.000338 0.002448 0.002659 +P 7.11106 7.11106 10.06883 -5.5e-5 -5.5e-5 0.000262 +P 1.51207 10.2614 7.25917 0.001242 -0.001687 -0.002234 +P 1.47024 7.32674 10.2363 -0.00232 0.000972 -0.001431 +P 10.2614 1.51207 7.25917 -0.001687 0.001242 -0.002234 +P 10.32181 7.24225 1.61295 0.002964 -0.005085 0.002669 +P 7.32674 1.47024 10.2363 0.000972 -0.00232 -0.001431 +P 7.24225 10.32181 1.61295 -0.005085 0.002964 0.002669 +P 10.25153 10.25153 4.42015 -0.00352 -0.00352 -8.3e-5 +P 10.23605 4.38634 10.23617 -0.000109 0.001703 3.6e-5 +P 4.38634 10.23605 10.23617 0.001703 -0.000109 3.6e-5 +P 7.31165 7.31165 4.42014 0.005196 0.005196 -0.003086 +P 7.30388 4.34389 7.25812 -0.002045 -0.000521 0.001424 +P 4.34389 7.30388 7.25812 -0.000521 -0.002045 0.001424 +P 1.47565 1.47565 10.2228 0.002723 0.002723 0.002324 +P 1.47358 10.24024 1.47649 1.9e-5 0.002815 -0.001637 +P 10.24024 1.47358 1.47649 0.002815 1.9e-5 -0.001637 +P 1.48223 7.29629 4.38482 -0.000751 -0.003693 0.000168 +P 1.46346 4.39375 7.30383 -0.000681 0.000559 -0.000711 +P 7.29629 1.48223 4.38482 -0.003693 -0.000751 0.000168 +P 4.39375 1.46346 7.30383 0.000559 -0.000681 -0.000711 +P 7.323 4.38301 1.47641 -0.000855 0.001221 -0.001579 +P 4.38301 7.323 1.47641 0.001221 -0.000855 -0.001579 +P 10.26844 4.37465 4.385 -0.000816 -0.001968 -0.000948 +P 4.37465 10.26844 4.385 -0.001968 -0.000816 -0.000948 +P 4.37941 4.37941 10.22406 -0.001951 -0.001951 0.000775 +P 1.47719 1.47719 4.36371 -0.000482 -0.000482 0.003627 +P 1.45651 4.40032 1.42373 -0.001323 -0.000677 -0.001149 +P 4.40032 1.45651 1.42373 -0.000677 -0.001323 -0.001149 +P 4.37919 4.37919 4.36446 -0.000579 -0.000579 0.005678 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.19865984 stress="-1.12836 1.89947 -0.15869 1.89947 -1.12836 -0.15869 -0.15869 -0.15869 3.12125" pbc="T T T" +In 0.07543 8.79293 8.70723 -0.018328 5.0e-6 0.002431 +In 8.79293 0.07543 8.70723 5.0e-6 -0.018328 0.002431 +In 8.78054 8.78054 0.48726 -0.000271 -0.000271 -0.05096 +In 8.78099 8.78099 5.85925 -0.000428 -0.000428 0.068635 +In 8.76898 5.7795 8.70827 0.004791 0.034849 0.01849 +In 5.7795 8.76898 8.70827 0.034849 0.004791 0.01849 +In 0.06183 0.06183 0.05298 -0.017841 -0.017841 -0.039976 +In 0.01248 0.01248 5.82737 0.029304 0.029304 0.062052 +In 11.6795 5.8819 11.67372 0.020212 -0.018172 -0.003619 +In 5.8819 11.6795 11.67372 -0.018172 0.020212 -0.003619 +In 11.70354 5.86052 5.82443 0.018964 0.025346 0.077461 +In 5.86052 11.70354 5.82443 0.025346 0.018964 0.077461 +In 5.79367 5.79367 0.05262 0.035517 0.035517 -0.041227 +In 5.84119 5.84119 5.82637 -0.03309 -0.03309 0.038098 +In 2.92826 0.002 8.76817 0.018221 0.008269 -0.004146 +In 2.92933 8.78421 0.00089 -0.013708 -0.005439 -0.003902 +In 0.002 2.92826 8.76817 0.008269 0.018221 -0.004146 +In 0.05314 8.80644 3.00054 -0.009063 -0.01535 -0.073087 +In 8.78421 2.92933 0.00089 -0.005439 -0.013708 -0.003902 +In 8.80644 0.05314 3.00054 -0.01535 -0.009063 -0.073087 +In 2.94707 8.78057 5.80215 -0.094957 -0.020627 0.044431 +In 2.9182 5.85333 8.76998 -0.017914 -0.009486 -0.015218 +In 8.78057 2.94707 5.80215 -0.020627 -0.094957 0.044431 +In 5.85333 2.9182 8.76998 -0.009486 -0.017914 -0.015218 +In 8.75474 5.8025 2.99906 -0.00265 0.037888 -0.086213 +In 5.8025 8.75474 2.99906 0.037888 -0.00265 -0.086213 +In 2.93734 2.93734 0.00255 -0.040678 -0.040678 0.014628 +In 2.94026 0.01428 2.92328 -0.017191 0.046482 -0.081032 +In 0.01428 2.94026 2.92328 0.046482 -0.017191 -0.081032 +In 2.93015 2.93015 5.85361 -0.00363 -0.00363 0.03534 +In 2.91871 5.84401 2.91123 -0.026572 -0.04542 -0.003079 +In 5.84401 2.91871 2.91123 -0.04542 -0.026572 -0.003079 +P 8.78082 8.78082 9.80934 -0.00143 -0.00143 0.038789 +P 10.46083 10.46083 10.05741 -0.01206 -0.01206 0.01337 +P 10.2547 7.30584 7.30258 0.004539 0.004425 0.012007 +P 7.30584 10.2547 7.30258 0.004425 0.004539 0.012007 +P 7.09994 7.09994 10.05767 0.029847 0.029847 0.014913 +P 1.51952 10.25951 7.24157 -0.037801 0.023764 0.048275 +P 1.46562 7.33172 10.23621 -0.001296 -0.004753 0.006076 +P 10.25951 1.51952 7.24157 0.023764 -0.037801 0.048275 +P 10.32111 7.23958 1.6364 0.010972 0.009656 -0.076069 +P 7.33172 1.46562 10.23621 -0.004753 -0.001296 0.006076 +P 7.23958 10.32111 1.6364 0.009656 0.010972 -0.076069 +P 10.2453 10.2453 4.39727 0.015794 0.015794 0.10828 +P 10.23176 4.38946 10.23355 0.024658 -0.004916 -0.00853 +P 4.38946 10.23176 10.23355 -0.004916 0.024658 -0.00853 +P 7.31572 7.31572 4.39781 -0.010275 -0.010275 0.110069 +P 7.29303 4.34279 7.24993 -0.007993 0.030504 0.045098 +P 4.34279 7.29303 7.24993 0.030504 -0.007993 0.045098 +P 1.48944 1.48944 10.23551 -0.037568 -0.037568 -0.012881 +P 1.47772 10.24107 1.48537 -0.003628 0.023211 -0.051968 +P 10.24107 1.47772 1.48537 0.023211 -0.003628 -0.051968 +P 1.48983 7.30435 4.38536 0.003685 -0.044642 0.039168 +P 1.45733 4.39642 7.30043 -0.004081 -0.004069 0.015327 +P 7.30435 1.48983 4.38536 -0.044642 0.003685 0.039168 +P 4.39642 1.45733 7.30043 -0.004069 -0.004081 0.015327 +P 7.32376 4.38028 1.48146 -0.013509 0.005514 -0.061326 +P 4.38028 7.32376 1.48146 0.005514 -0.013509 -0.061326 +P 10.26078 4.37495 4.38184 0.068824 0.023319 0.033528 +P 4.37495 10.26078 4.38184 0.023319 0.068824 0.033528 +P 4.37364 4.37364 10.22623 0.031953 0.031953 -0.00178 +P 1.4775 1.4775 4.37352 -0.006513 -0.006513 -0.003339 +P 1.44588 4.40855 1.43764 0.020834 -0.017515 -0.036938 +P 4.40855 1.44588 1.43764 -0.017515 0.020834 -0.036938 +P 4.37885 4.37885 4.36825 0.011517 0.011517 -0.028345 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20251841 stress="-1.14525 2.13951 0.03066 2.13951 -1.14525 0.03066 0.03066 0.03066 3.05849" pbc="T T T" +In 0.07523 8.79318 8.70722 -0.019584 -0.005166 0.003357 +In 8.79318 0.07523 8.70722 -0.005166 -0.019584 0.003357 +In 8.78052 8.78052 0.48896 0.000241 0.000241 -0.10089 +In 8.7811 8.7811 5.86022 -0.002746 -0.002746 0.06864 +In 8.76891 5.78005 8.70856 0.007589 0.033741 0.017774 +In 5.78005 8.76891 8.70856 0.033741 0.007589 0.017774 +In 0.06183 0.06183 0.05295 -0.023184 -0.023184 -0.051439 +In 0.01266 0.01266 5.82829 0.034386 0.034386 0.061483 +In 11.67963 5.88181 11.67456 0.023482 -0.02163 -0.022017 +In 5.88181 11.67963 11.67456 -0.02163 0.023482 -0.022017 +In 11.70385 5.86104 5.82497 0.018438 0.022505 0.089221 +In 5.86104 11.70385 5.82497 0.022505 0.018438 0.089221 +In 5.79418 5.79418 0.05248 0.035264 0.035264 -0.050745 +In 5.84099 5.84099 5.82698 -0.0388 -0.0388 0.036356 +In 2.92842 0.0021 8.76853 0.02028 0.008714 -0.012919 +In 2.9286 8.78382 0.00175 -0.00289 0.000958 -0.022873 +In 0.0021 2.92842 8.76853 0.008714 0.02028 -0.012919 +In 0.05175 8.80774 2.99615 0.013833 -0.04355 -0.005917 +In 8.78382 2.9286 0.00175 0.000958 -0.00289 -0.022873 +In 8.80774 0.05175 2.99615 -0.04355 0.013833 -0.005917 +In 2.94169 8.78076 5.80112 -0.01285 -0.026519 0.077496 +In 2.91767 5.8533 8.76985 -0.012386 -0.011789 -0.016886 +In 8.78076 2.94169 5.80112 -0.026519 -0.01285 0.077496 +In 5.8533 2.91767 8.76985 -0.011789 -0.012386 -0.016886 +In 8.75341 5.80444 2.99423 0.021857 0.011406 -0.012836 +In 5.80444 8.75341 2.99423 0.011406 0.021857 -0.012836 +In 2.93407 2.93407 0.00645 0.010167 0.010167 -0.058009 +In 2.93946 0.01554 2.92007 -0.005859 0.034233 -0.038276 +In 0.01554 2.93946 2.92007 0.034233 -0.005859 -0.038276 +In 2.92951 2.92951 5.85491 0.00825 0.00825 0.018982 +In 2.91694 5.84247 2.91121 0.001709 -0.02732 -0.002832 +In 5.84247 2.91694 2.91121 -0.02732 0.001709 -0.002832 +P 8.78088 8.78088 9.80872 -0.002965 -0.002965 0.062657 +P 10.46047 10.46047 10.05715 -0.008142 -0.008142 0.022813 +P 10.25452 7.3058 7.30245 0.009627 0.006526 0.018291 +P 7.3058 10.25452 7.30245 0.006526 0.009627 0.018291 +P 7.10016 7.10016 10.05748 0.03426 0.03426 0.023304 +P 1.51926 10.25941 7.24165 -0.043682 0.032917 0.061069 +P 1.46594 7.33159 10.23603 -0.00809 -0.003531 0.01168 +P 10.25941 1.51926 7.24165 0.032917 -0.043682 0.061069 +P 10.32068 7.23985 1.63514 0.023476 0.006961 -0.072567 +P 7.33159 1.46594 10.23603 -0.003531 -0.00809 0.01168 +P 7.23985 10.32068 1.63514 0.006961 0.023476 -0.072567 +P 10.24566 10.24566 4.40073 0.012813 0.012813 0.068245 +P 10.23254 4.38954 10.23258 0.01592 -0.007848 0.008906 +P 4.38954 10.23254 10.23258 -0.007848 0.01592 0.008906 +P 7.31528 7.31528 4.40142 -0.00396 -0.00396 0.067185 +P 7.29054 4.34558 7.25249 0.038707 -0.016392 0.008088 +P 4.34558 7.29054 7.25249 -0.016392 0.038707 0.008088 +P 1.48891 1.48891 10.2352 -0.037514 -0.037514 -0.010143 +P 1.47757 10.24126 1.48499 -0.00137 0.026199 -0.059643 +P 10.24126 1.47757 1.48499 0.026199 -0.00137 -0.059643 +P 1.49287 7.30214 4.38962 -0.05542 -0.017344 -0.035993 +P 1.45738 4.39636 7.30022 -0.006349 -0.004085 0.024351 +P 7.30214 1.49287 4.38962 -0.017344 -0.05542 -0.035993 +P 4.39636 1.45738 7.30022 -0.004085 -0.006349 0.024351 +P 7.32462 4.38168 1.47993 -0.034971 -0.021786 -0.048513 +P 4.38168 7.32462 1.47993 -0.021786 -0.034971 -0.048513 +P 10.26413 4.37518 4.38506 0.021649 0.022464 -0.021871 +P 4.37518 10.26413 4.38506 0.022464 0.021649 -0.021871 +P 4.37693 4.37693 10.22318 -0.022172 -0.022172 0.05625 +P 1.47747 1.47747 4.37421 -0.007768 -0.007768 -0.018711 +P 1.44698 4.40765 1.43705 0.003877 -0.003454 -0.035554 +P 4.40765 1.44698 1.43705 -0.003454 0.003877 -0.035554 +P 4.37964 4.37964 4.36738 -0.001331 -0.001331 -0.019048 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20958237 stress="-1.1629 2.13055 0.04013 2.13055 -1.1629 0.04013 0.04013 0.04013 3.22005" pbc="T T T" +In 0.07418 8.79299 8.70739 -0.016302 -0.006772 0.018224 +In 8.79299 0.07418 8.70739 -0.006772 -0.016302 0.018224 +In 8.78052 8.78052 0.48427 0.004338 0.004338 -0.009421 +In 8.78099 8.78099 5.86399 0.001217 0.001217 0.044638 +In 8.76929 5.78192 8.70955 0.013553 0.018656 0.020051 +In 5.78192 8.76929 8.70955 0.018656 0.013553 0.020051 +In 0.06065 0.06065 0.05031 -0.019669 -0.019669 -0.036682 +In 0.01446 0.01446 5.83168 0.026186 0.026186 0.035292 +In 11.68087 5.88068 11.67366 0.02035 -0.019552 -0.022073 +In 5.88068 11.68087 11.67366 -0.019552 0.02035 -0.022073 +In 11.70487 5.86233 5.82968 0.006974 0.005989 0.05185 +In 5.86233 11.70487 5.82968 0.005989 0.006974 0.05185 +In 5.79612 5.79612 0.04986 0.021739 0.021739 -0.038838 +In 5.83895 5.83895 5.82901 -0.028692 -0.028692 0.029464 +In 2.9295 0.00257 8.76797 0.009315 0.00513 0.001779 +In 2.92826 8.78376 0.00082 -0.000755 0.003022 -0.021105 +In 0.00257 2.9295 8.76797 0.00513 0.009315 0.001779 +In 0.05208 8.80587 2.99465 1.4e-5 -0.009804 0.0014 +In 8.78376 2.92826 0.00082 0.003022 -0.000755 -0.021105 +In 8.80587 0.05208 2.99465 -0.009804 1.4e-5 0.0014 +In 2.93957 8.77945 5.8048 -0.00687 0.004357 0.033436 +In 2.9169 5.85269 8.76895 0.000322 -0.007132 0.003286 +In 8.77945 2.93957 5.8048 0.004357 -0.00687 0.033436 +In 5.85269 2.9169 8.76895 -0.007132 0.000322 0.003286 +In 8.75416 5.80556 2.99226 0.01277 0.00719 -0.000571 +In 5.80556 8.75416 2.99226 0.00719 0.01277 -0.000571 +In 2.93371 2.93371 0.00455 0.000774 0.000774 -0.057954 +In 2.93894 0.01764 2.91724 0.001873 0.012872 -0.021018 +In 0.01764 2.93894 2.91724 0.012872 0.001873 -0.021018 +In 2.92976 2.92976 5.85624 0.004153 0.004153 -0.001474 +In 2.91655 5.84066 2.91106 0.000477 -0.011587 -0.010264 +In 5.84066 2.91655 2.91106 -0.011587 0.000477 -0.010264 +P 8.78074 8.78074 9.81175 0.002073 0.002073 -0.022757 +P 10.45996 10.45996 10.05824 -0.012929 -0.012929 0.008968 +P 10.25496 7.30612 7.30335 0.003949 0.007929 0.029647 +P 7.30612 10.25496 7.30335 0.007929 0.003949 0.029647 +P 7.10196 7.10196 10.05862 0.027993 0.027993 0.01271 +P 1.51696 10.26107 7.24479 -0.019906 0.016094 0.048876 +P 1.46561 7.33138 10.23657 -0.006111 -0.002237 -0.00447 +P 10.26107 1.51696 7.24479 0.016094 -0.019906 0.048876 +P 10.32176 7.24028 1.63108 0.006985 0.009692 -0.059682 +P 7.33138 1.46561 10.23657 -0.002237 -0.006111 -0.00447 +P 7.24028 10.32176 1.63108 0.009692 0.006985 -0.059682 +P 10.24641 10.24641 4.40516 0.010855 0.010855 0.031317 +P 10.23357 4.38917 10.23277 0.005163 -0.002734 0.001099 +P 4.38917 10.23357 10.23277 -0.002734 0.005163 0.001099 +P 7.31496 7.31496 4.40584 -0.005175 -0.005175 0.033453 +P 7.29184 4.3455 7.2536 0.024257 -0.011532 0.017212 +P 4.3455 7.29184 7.2536 -0.011532 0.024257 0.017212 +P 1.48685 1.48685 10.2346 -0.018241 -0.018241 -0.016628 +P 1.47746 10.24266 1.48184 -0.005757 0.012388 -0.03681 +P 10.24266 1.47746 1.48184 0.012388 -0.005757 -0.03681 +P 1.49086 7.30065 4.38894 -0.031197 -0.010749 -0.021966 +P 1.45707 4.39614 7.30141 0.003354 -0.006482 0.016957 +P 7.30065 1.49086 4.38894 -0.010749 -0.031197 -0.021966 +P 4.39614 1.45707 7.30141 -0.006482 0.003354 0.016957 +P 7.32307 4.38095 1.47704 -0.023294 -0.014626 -0.022917 +P 4.38095 7.32307 1.47704 -0.014626 -0.023294 -0.022917 +P 10.26614 4.37639 4.38482 0.004685 0.000439 -0.005524 +P 4.37639 10.26614 4.38482 0.000439 0.004685 -0.005524 +P 4.3767 4.3767 10.22523 -0.01682 -0.01682 0.02422 +P 1.47707 1.47707 4.37344 0.001655 0.001655 -0.00826 +P 1.44748 4.40722 1.43507 0.009965 -0.004376 -0.030952 +P 4.40722 1.44748 1.43507 -0.004376 0.009965 -0.030952 +P 4.37979 4.37979 4.36617 -0.009449 -0.009449 -0.000975 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21247802 stress="-1.17378 2.12223 0.04955 2.12223 -1.17378 0.04955 0.04955 0.04955 3.41143" pbc="T T T" +In 0.07299 8.79277 8.70758 -0.012856 -0.008564 0.035057 +In 8.79277 0.07299 8.70758 -0.008564 -0.012856 0.035057 +In 8.78053 8.78053 0.479 0.009036 0.009036 0.095481 +In 8.78086 8.78086 5.86823 0.005614 0.005614 0.01794 +In 8.7697 5.78402 8.71066 0.020223 0.001817 0.022747 +In 5.78402 8.7697 8.71066 0.001817 0.020223 0.022747 +In 0.05932 0.05932 0.04735 -0.015993 -0.015993 -0.020599 +In 0.01649 0.01649 5.83549 0.017176 0.017176 0.006022 +In 11.68225 5.87941 11.67265 0.01707 -0.017479 -0.022428 +In 5.87941 11.68225 11.67265 -0.017479 0.01707 -0.022428 +In 11.70602 5.86378 5.83497 -0.005536 -0.012398 0.010285 +In 5.86378 11.70602 5.83497 -0.012398 -0.005536 0.010285 +In 5.7983 5.7983 0.0469 0.006769 0.006769 -0.025836 +In 5.83666 5.83666 5.83128 -0.01757 -0.01757 0.022026 +In 2.93071 0.0031 8.76734 -0.002794 0.001196 0.018166 +In 2.92787 8.78369 -0.00023 0.001607 0.005357 -0.019546 +In 0.0031 2.93071 8.76734 0.001196 -0.002794 0.018166 +In 0.05245 8.80377 2.99297 -0.01503 0.027105 0.0094 +In 8.78369 2.92787 -0.00023 0.005357 0.001607 -0.019546 +In 8.80377 0.05245 2.99297 0.027105 -0.01503 0.0094 +In 2.93719 8.77799 5.80893 -0.000991 0.038227 -0.014645 +In 2.91602 5.85201 8.76794 0.014567 -0.001928 0.025874 +In 8.77799 2.93719 5.80893 0.038227 -0.000991 -0.014645 +In 5.85201 2.91602 8.76794 -0.001928 0.014567 0.025874 +In 8.75501 5.8068 2.99005 0.003131 0.002611 0.013017 +In 5.8068 8.75501 2.99005 0.002611 0.003131 0.013017 +In 2.93329 2.93329 0.00241 -0.009782 -0.009782 -0.05857 +In 2.93836 0.01999 2.91406 0.010395 -0.010726 -0.001794 +In 0.01999 2.93836 2.91406 -0.010726 0.010395 -0.001794 +In 2.93004 2.93004 5.85772 -0.000291 -0.000291 -0.024156 +In 2.91611 5.83862 2.91089 -0.000925 0.005886 -0.018619 +In 5.83862 2.91611 2.91089 0.005886 -0.000925 -0.018619 +P 8.78059 8.78059 9.81516 0.007861 0.007861 -0.121924 +P 10.45938 10.45938 10.05947 -0.018496 -0.018496 -0.006721 +P 10.25546 7.30649 7.30436 -0.002519 0.009548 0.0425 +P 7.30649 10.25546 7.30436 0.009548 -0.002519 0.0425 +P 7.104 7.104 10.0599 0.020889 0.020889 0.000699 +P 1.51437 10.26293 7.24832 0.006802 -0.002829 0.035452 +P 1.46524 7.33114 10.23719 -0.003889 -0.000758 -0.022558 +P 10.26293 1.51437 7.24832 -0.002829 0.006802 0.035452 +P 10.32297 7.24076 1.62653 -0.011467 0.012783 -0.045147 +P 7.33114 1.46524 10.23719 -0.000758 -0.003889 -0.022558 +P 7.24076 10.32297 1.62653 0.012783 -0.011467 -0.045147 +P 10.24726 10.24726 4.41013 0.008553 0.008553 -0.009603 +P 10.23472 4.38874 10.23299 -0.006922 0.002992 -0.007577 +P 4.38874 10.23472 10.23299 0.002992 -0.006922 -0.007577 +P 7.31459 7.31459 4.4108 -0.006493 -0.006493 -0.004155 +P 7.2933 4.34541 7.25484 0.007945 -0.006008 0.027525 +P 4.34541 7.2933 7.25484 -0.006008 0.007945 0.027525 +P 1.48453 1.48453 10.23393 0.003504 0.003504 -0.024017 +P 1.47733 10.24422 1.4783 -0.010522 -0.003047 -0.011253 +P 10.24422 1.47733 1.4783 -0.003047 -0.010522 -0.011253 +P 1.4886 7.29898 4.38818 -0.004218 -0.003584 -0.006131 +P 1.45672 4.39588 7.30274 0.01431 -0.009213 0.008601 +P 7.29898 1.4886 4.38818 -0.003584 -0.004218 -0.006131 +P 4.39588 1.45672 7.30274 -0.009213 0.01431 0.008601 +P 7.32133 4.38013 1.47378 -0.010316 -0.006697 0.005617 +P 4.38013 7.32133 1.47378 -0.006697 -0.010316 0.005617 +P 10.26841 4.37775 4.38455 -0.01384 -0.023652 0.01231 +P 4.37775 10.26841 4.38455 -0.023652 -0.01384 0.01231 +P 4.37643 4.37643 10.22752 -0.010715 -0.010715 -0.011666 +P 1.47661 1.47661 4.37258 0.012109 0.012109 0.003446 +P 1.44804 4.40675 1.43285 0.016848 -0.005401 -0.02573 +P 4.40675 1.44804 1.43285 -0.005401 0.016848 -0.02573 +P 4.37996 4.37996 4.36481 -0.01848 -0.01848 0.019384 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21596094 stress="-1.1284 2.04047 -0.01196 2.04047 -1.1284 -0.01196 -0.01196 -0.01196 3.18373" pbc="T T T" +In 0.0717 8.79214 8.70985 -0.002822 -0.004032 0.027215 +In 8.79214 0.0717 8.70985 -0.004032 -0.002822 0.027215 +In 8.78109 8.78109 0.4828 0.006964 0.006964 -0.039572 +In 8.78116 8.78116 5.87111 0.003641 0.003641 0.001701 +In 8.77114 5.78501 8.71255 0.008823 -0.004824 0.015301 +In 5.78501 8.77114 8.71255 -0.004824 0.008823 0.015301 +In 0.05777 0.05777 0.04484 -0.00649 -0.00649 -0.011573 +In 0.0184 0.0184 5.83744 0.010754 0.010754 0.004126 +In 11.6839 5.87779 11.67083 0.012489 -0.010087 -0.018668 +In 5.87779 11.6839 11.67083 -0.010087 0.012489 -0.018668 +In 11.70615 5.86361 5.8378 -0.009956 -0.011777 -0.001194 +In 5.86361 11.70615 5.8378 -0.011777 -0.009956 -0.001194 +In 5.79963 5.79963 0.04407 -0.001564 -0.001564 -0.010634 +In 5.83462 5.83462 5.8336 -0.00768 -0.00768 0.020249 +In 2.93104 0.00339 8.76821 0.000755 0.001163 0.012318 +In 2.92781 8.784 -0.00189 -0.000149 -0.002219 -0.008665 +In 0.00339 2.93104 8.76821 0.001163 0.000755 0.012318 +In 0.05167 8.8046 2.99287 -0.013346 0.020327 0.003323 +In 8.784 2.92781 -0.00189 -0.002219 -0.000149 -0.008665 +In 8.8046 0.05167 2.99287 0.020327 -0.013346 0.003323 +In 2.93614 8.77977 5.80972 -0.009379 0.02094 -0.013763 +In 2.91658 5.8516 8.76914 0.011811 0.000628 0.016311 +In 8.77977 2.93614 5.80972 0.02094 -0.009379 -0.013763 +In 5.8516 2.91658 8.76914 0.000628 0.011811 0.016311 +In 8.75556 5.80748 2.98995 0.000462 -0.000126 0.007895 +In 5.80748 8.75556 2.98995 -0.000126 0.000462 0.007895 +In 2.93251 2.93251 -0.00214 -0.013254 -0.013254 -0.038357 +In 2.93877 0.02029 2.91263 0.007769 -0.011844 -0.001762 +In 0.02029 2.93877 2.91263 -0.011844 0.007769 -0.001762 +In 2.93014 2.93014 5.85683 -0.004727 -0.004727 -0.012805 +In 2.91587 5.83815 2.90965 -0.001709 0.004736 -0.009979 +In 5.83815 2.91587 2.90965 0.004736 -0.001709 -0.009979 +P 8.78102 8.78102 9.80893 0.007662 0.007662 -0.011047 +P 10.45798 10.45798 10.05956 -0.017134 -0.017134 0.000664 +P 10.25551 7.30723 7.30743 0.001329 0.001717 0.023399 +P 7.30723 10.25551 7.30743 0.001717 0.001329 0.023399 +P 7.10614 7.10614 10.06047 0.01739 0.01739 0.004215 +P 1.51373 10.26352 7.252 0.005567 -0.01002 0.019087 +P 1.46484 7.33099 10.23603 0.003295 -0.002769 -0.013218 +P 10.26352 1.51373 7.252 -0.01002 0.005567 0.019087 +P 10.32275 7.24176 1.62183 0.007236 -0.010495 -0.009903 +P 7.33099 1.46484 10.23603 -0.002769 0.003295 -0.013218 +P 7.24176 10.32275 1.62183 -0.010495 0.007236 -0.009903 +P 10.24815 10.24815 4.41158 0.005881 0.005881 -0.003407 +P 10.23476 4.38875 10.2326 -0.002195 0.000148 -0.003407 +P 4.38875 10.23476 10.2326 0.000148 -0.002195 -0.003407 +P 7.31404 7.31404 4.41259 -0.005094 -0.005094 -0.003541 +P 7.2944 4.34499 7.25708 0.009751 -0.00414 0.017332 +P 4.34499 7.2944 7.25708 -0.00414 0.009751 0.017332 +P 1.48379 1.48379 10.23214 -0.001582 -0.001582 -0.014361 +P 1.47662 10.24467 1.47614 -0.006882 -0.006357 -0.000851 +P 10.24467 1.47662 1.47614 -0.006357 -0.006882 -0.000851 +P 1.48741 7.29807 4.38748 0.002923 0.004099 0.002663 +P 1.45747 4.3952 7.30383 0.015333 -0.0074 0.00616 +P 7.29807 1.48741 4.38748 0.004099 0.002923 0.002663 +P 4.3952 1.45747 7.30383 -0.0074 0.015333 0.00616 +P 7.31996 4.37937 1.47279 0.005878 0.005007 0.005979 +P 4.37937 7.31996 1.47279 0.005007 0.005878 0.005979 +P 10.26848 4.37683 4.3852 -0.00615 -0.011415 0.006181 +P 4.37683 10.26848 4.3852 -0.011415 -0.00615 0.006181 +P 4.37565 4.37565 10.22774 0.002647 0.002647 -0.016383 +P 1.47718 1.47718 4.37244 0.0092 0.0092 -0.005377 +P 1.44932 4.40621 1.43032 0.012335 -0.010545 -0.016398 +P 4.40621 1.44932 1.43032 -0.010545 0.012335 -0.016398 +P 4.37887 4.37887 4.36546 -0.010494 -0.010494 0.005387 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2166428 stress="-1.10011 1.99143 -0.04795 1.99143 -1.10011 -0.04795 -0.04795 -0.04795 3.05491" pbc="T T T" +In 0.07094 8.79177 8.71118 0.003205 -0.001332 0.022469 +In 8.79177 0.07094 8.71118 -0.001332 0.003205 0.022469 +In 8.78143 8.78143 0.48502 0.005715 0.005715 -0.116892 +In 8.78134 8.78134 5.87279 0.002475 0.002475 -0.007921 +In 8.77198 5.78558 8.71365 0.002108 -0.008769 0.010871 +In 5.78558 8.77198 8.71365 -0.008769 0.002108 0.010871 +In 0.05686 0.05686 0.04337 -0.000786 -0.000786 -0.006083 +In 0.01953 0.01953 5.83858 0.006963 0.006963 0.003018 +In 11.68486 5.87684 11.66976 0.009794 -0.005743 -0.016471 +In 5.87684 11.68486 11.66976 -0.005743 0.009794 -0.016471 +In 11.70623 5.86351 5.83946 -0.012569 -0.011355 -0.007982 +In 5.86351 11.70623 5.83946 -0.011355 -0.012569 -0.007982 +In 5.8004 5.8004 0.0424 -0.00657 -0.00657 -0.001564 +In 5.83341 5.83341 5.83496 -0.001822 -0.001822 0.019173 +In 2.93123 0.00357 8.76873 0.002847 0.001106 0.008854 +In 2.92778 8.78418 -0.00286 -0.001187 -0.006668 -0.002248 +In 0.00357 2.93123 8.76873 0.001106 0.002847 0.008854 +In 0.0512 8.80508 2.99281 -0.012261 0.016358 -0.000197 +In 8.78418 2.92778 -0.00286 -0.006668 -0.001187 -0.002248 +In 8.80508 0.0512 2.99281 0.016358 -0.012261 -0.000197 +In 2.93552 8.78082 5.81018 -0.014231 0.010733 -0.013247 +In 2.9169 5.85137 8.76984 0.010168 0.002185 0.010647 +In 8.78082 2.93552 5.81018 0.010733 -0.014231 -0.013247 +In 5.85137 2.9169 8.76984 0.002185 0.010168 0.010647 +In 8.75588 5.80788 2.98989 -0.001123 -0.001782 0.004962 +In 5.80788 8.75588 2.98989 -0.001782 -0.001123 0.004962 +In 2.93205 2.93205 -0.00481 -0.01533 -0.01533 -0.026302 +In 2.93901 0.02047 2.9118 0.0062 -0.012524 -0.001646 +In 0.02047 2.93901 2.9118 -0.012524 0.0062 -0.001646 +In 2.93019 2.93019 5.8563 -0.007375 -0.007375 -0.006013 +In 2.91573 5.83787 2.90893 -0.002138 0.004105 -0.004791 +In 5.83787 2.91573 2.90893 0.004105 -0.002138 -0.004791 +P 8.78127 8.78127 9.80528 0.007548 0.007548 0.051681 +P 10.45716 10.45716 10.05961 -0.016515 -0.016515 0.005118 +P 10.25553 7.30767 7.30924 0.003581 -0.002903 0.012127 +P 7.30767 10.25553 7.30924 -0.002903 0.003581 0.012127 +P 7.1074 7.1074 10.06081 0.015503 0.015503 0.006403 +P 1.51335 10.26387 7.25416 0.004822 -0.014242 0.009478 +P 1.46461 7.3309 10.23535 0.007539 -0.003969 -0.007713 +P 10.26387 1.51335 7.25416 -0.014242 0.004822 0.009478 +P 10.32263 7.24235 1.61906 0.018406 -0.02433 0.010755 +P 7.3309 1.46461 10.23535 -0.003969 0.007539 -0.007713 +P 7.24235 10.32263 1.61906 -0.02433 0.018406 0.010755 +P 10.24867 10.24867 4.41244 0.004316 0.004316 0.000214 +P 10.23479 4.38876 10.23238 0.000585 -0.00154 -0.000934 +P 4.38876 10.23479 10.23238 -0.00154 0.000585 -0.000934 +P 7.31371 7.31371 4.41364 -0.004265 -0.004265 -0.003209 +P 7.29505 4.34475 7.25839 0.010786 -0.003025 0.011368 +P 4.34475 7.29505 7.25839 -0.003025 0.010786 0.011368 +P 1.48336 1.48336 10.2311 -0.004607 -0.004607 -0.008695 +P 1.47621 10.24494 1.47486 -0.004757 -0.008304 0.005252 +P 10.24494 1.47621 1.47486 -0.008304 -0.004757 0.005252 +P 1.48671 7.29753 4.38707 0.007073 0.008562 0.007776 +P 1.45791 4.3948 7.30447 0.01595 -0.006355 0.004719 +P 7.29753 1.48671 4.38707 0.008562 0.007073 0.007776 +P 4.3948 1.45791 7.30447 -0.006355 0.01595 0.004719 +P 7.31916 4.37893 1.47221 0.015361 0.011883 0.006135 +P 4.37893 7.31916 1.47221 0.011883 0.015361 0.006135 +P 10.26852 4.37629 4.38559 -0.001633 -0.004264 0.002559 +P 4.37629 10.26852 4.38559 -0.004264 -0.001633 0.002559 +P 4.37519 4.37519 10.22787 0.010557 0.010557 -0.019165 +P 1.47751 1.47751 4.37235 0.00747 0.00747 -0.010559 +P 1.45008 4.4059 1.42884 0.009705 -0.013576 -0.01091 +P 4.4059 1.45008 1.42884 -0.013576 0.009705 -0.01091 +P 4.37824 4.37824 4.36584 -0.005757 -0.005757 -0.002871 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2180967 stress="-1.11847 2.07012 -0.0362 2.07012 -1.11847 -0.0362 -0.0362 -0.0362 3.16885" pbc="T T T" +In 0.07046 8.79134 8.71398 0.008742 -0.000166 0.004357 +In 8.79134 0.07046 8.71398 -0.000166 0.008742 0.004357 +In 8.78213 8.78213 0.47891 0.001777 0.001777 -0.014264 +In 8.78167 8.78167 5.8738 -0.001275 -0.001275 -0.007713 +In 8.77291 5.7855 8.71543 -0.005352 -0.007484 0.000174 +In 5.7855 8.77291 8.71543 -0.007484 -0.005352 0.000174 +In 0.05596 0.05596 0.04158 0.002643 0.002643 0.004722 +In 0.02105 0.02105 5.83985 0.004548 0.004548 0.007026 +In 11.68643 5.87556 11.66763 0.007311 -0.00255 -0.001438 +In 5.87556 11.68643 11.66763 -0.00255 0.007311 -0.001438 +In 11.70542 5.86262 5.84044 -0.00223 -0.005715 -0.003167 +In 5.86262 11.70542 5.84044 -0.005715 -0.00223 -0.003167 +In 5.80066 5.80066 0.04075 -0.003908 -0.003908 0.009385 +In 5.83218 5.83218 5.83756 0.001527 0.001527 0.01411 +In 2.93161 0.0038 8.76982 0.006063 1.2e-5 -0.004867 +In 2.92766 8.78388 -0.00392 -0.001227 -0.007649 0.007436 +In 0.0038 2.93161 8.76982 1.2e-5 0.006063 -0.004867 +In 0.04992 8.80667 2.99273 -0.007155 -0.003766 -0.003153 +In 8.78388 2.92766 -0.00392 -0.007649 -0.001227 0.007436 +In 8.80667 0.04992 2.99273 -0.003766 -0.007155 -0.003153 +In 2.93396 8.78254 5.80969 -0.008848 -0.006013 5.6e-5 +In 2.91791 5.8513 8.77124 0.005253 0.004362 -0.007558 +In 8.78254 2.93396 5.80969 -0.006013 -0.008848 5.6e-5 +In 5.8513 2.91791 8.77124 0.004362 0.005253 -0.007558 +In 8.7561 5.80813 2.99019 0.001982 0.003391 0.001091 +In 5.80813 8.7561 2.99019 0.003391 0.001982 0.001091 +In 2.93055 2.93055 -0.00911 -0.005437 -0.005437 -0.011644 +In 2.93967 0.01976 2.91091 0.00208 -0.005544 -0.006321 +In 0.01976 2.93967 2.91091 -0.005544 0.00208 -0.006321 +In 2.92973 2.92973 5.85539 -0.005512 -0.005512 0.001031 +In 2.91545 5.8379 2.90792 -0.001193 0.002839 -0.001026 +In 5.8379 2.91545 2.90792 0.002839 -0.001193 -0.001026 +P 8.78203 8.78203 9.80553 0.003539 0.003539 -0.018543 +P 10.45525 10.45525 10.06001 -0.000377 -0.000377 0.013559 +P 10.25581 7.30787 7.31176 0.002651 -0.004001 -0.001066 +P 7.30787 10.25581 7.31176 -0.004001 0.002651 -0.001066 +P 7.10965 7.10965 10.06157 0.001987 0.001987 0.011688 +P 1.51334 10.26319 7.25681 -0.002605 -0.006154 0.001816 +P 1.46492 7.33055 10.23419 0.01126 -0.004892 0.0042 +P 10.26319 1.51334 7.25681 -0.006154 -0.002605 0.001816 +P 10.3238 7.24119 1.61727 0.00233 -0.005495 0.008944 +P 7.33055 1.46492 10.23419 -0.004892 0.01126 0.0042 +P 7.24119 10.3238 1.61727 -0.005495 0.00233 0.008944 +P 10.24945 10.24945 4.41324 0.003739 0.003739 0.011366 +P 10.23485 4.38866 10.23211 0.003085 -0.006236 0.005426 +P 4.38866 10.23485 10.23211 -0.006236 0.003085 0.005426 +P 7.31311 7.31311 4.41439 -0.003303 -0.003303 0.004146 +P 7.2964 4.34432 7.2604 0.013207 -0.005272 -0.002944 +P 4.34432 7.2964 7.2604 -0.005272 0.013207 -0.002944 +P 1.48264 1.48264 10.22952 -0.012292 -0.012292 -0.003821 +P 1.47549 10.24461 1.47406 0.000118 -0.004501 0.003104 +P 10.24461 1.47549 1.47406 -0.004501 0.000118 0.003104 +P 1.48655 7.29764 4.38723 -0.003219 0.007127 0.003477 +P 1.45944 4.39399 7.30539 0.006476 0.000956 0.002333 +P 7.29764 1.48655 4.38723 0.007127 -0.003219 0.003477 +P 4.39399 1.45944 7.30539 0.000956 0.006476 0.002333 +P 7.31949 4.37935 1.4721 0.012889 0.010567 0.000655 +P 4.37935 7.31949 1.4721 0.010567 0.012889 0.000655 +P 10.26844 4.3755 4.38613 0.000249 0.003554 -0.003551 +P 4.3755 10.26844 4.38613 0.003554 0.000249 -0.003551 +P 4.37551 4.37551 10.22665 0.008469 0.008469 -0.003584 +P 1.47835 1.47835 4.37154 -0.001591 -0.001591 -0.015473 +P 1.45145 4.40466 1.4267 0.002925 -0.010801 -0.005231 +P 4.40466 1.45145 1.4267 -0.010801 0.002925 -0.005231 +P 4.37724 4.37724 4.36599 0.004106 0.004106 -0.007486 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21815825 stress="-1.1219 2.0874 -0.03361 2.0874 -1.1219 -0.03361 -0.03361 -0.03361 3.19541" pbc="T T T" +In 0.07036 8.79124 8.71461 0.010002 0.000103 0.000255 +In 8.79124 0.07036 8.71461 0.000103 0.010002 0.000255 +In 8.78229 8.78229 0.47754 0.000894 0.000894 0.008754 +In 8.78175 8.78175 5.87402 -0.002103 -0.002103 -0.007651 +In 8.77311 5.78548 8.71583 -0.007024 -0.007199 -0.002204 +In 5.78548 8.77311 8.71583 -0.007199 -0.007024 -0.002204 +In 0.05576 0.05576 0.04118 0.003413 0.003413 0.007115 +In 0.02139 0.02139 5.84013 0.004008 0.004008 0.007938 +In 11.68678 5.87527 11.66715 0.006763 -0.001847 0.001893 +In 5.87527 11.68678 11.66715 -0.001847 0.006763 0.001893 +In 11.70524 5.86242 5.84065 6.0e-5 -0.00446 -0.00211 +In 5.86242 11.70524 5.84065 -0.00446 6.0e-5 -0.00211 +In 5.80072 5.80072 0.04039 -0.003328 -0.003328 0.011802 +In 5.8319 5.8319 5.83814 0.002308 0.002308 0.01297 +In 2.93169 0.00386 8.77006 0.006784 -0.000242 -0.007889 +In 2.92764 8.78382 -0.00415 -0.001235 -0.007887 0.009555 +In 0.00386 2.93169 8.77006 -0.000242 0.006784 -0.007889 +In 0.04963 8.80703 2.99272 -0.006001 -0.008259 -0.003808 +In 8.78382 2.92764 -0.00415 -0.007887 -0.001235 0.009555 +In 8.80703 0.04963 2.99272 -0.008259 -0.006001 -0.003808 +In 2.93361 8.78292 5.80958 -0.007663 -0.009777 0.003003 +In 2.91813 5.85129 8.77155 0.004159 0.004879 -0.011613 +In 8.78292 2.93361 5.80958 -0.009777 -0.007663 0.003003 +In 5.85129 2.91813 8.77155 0.004879 0.004159 -0.011613 +In 8.75615 5.80818 2.99025 0.002682 0.004551 0.000265 +In 5.80818 8.75615 2.99025 0.004551 0.002682 0.000265 +In 2.93022 2.93022 -0.01007 -0.003223 -0.003223 -0.008271 +In 2.93981 0.0196 2.91071 0.001159 -0.003999 -0.007358 +In 0.0196 2.93981 2.91071 -0.003999 0.001159 -0.007358 +In 2.92963 2.92963 5.85519 -0.005123 -0.005123 0.002574 +In 2.91539 5.8379 2.9077 -0.000971 0.002562 -0.000189 +In 5.8379 2.91539 2.9077 0.002562 -0.000971 -0.000189 +P 8.7822 8.7822 9.80558 0.002625 0.002625 -0.03448 +P 10.45482 10.45482 10.0601 0.003266 0.003266 0.015437 +P 10.25587 7.30792 7.31232 0.002445 -0.004238 -0.004005 +P 7.30792 10.25587 7.31232 -0.004238 0.002445 -0.004005 +P 7.11015 7.11015 10.06174 -0.001065 -0.001065 0.012855 +P 1.51334 10.26304 7.2574 -0.004266 -0.004362 0.000118 +P 1.46499 7.33047 10.23393 0.012105 -0.005103 0.006869 +P 10.26304 1.51334 7.2574 -0.004362 -0.004266 0.000118 +P 10.32406 7.24093 1.61687 -0.00123 -0.001313 0.008555 +P 7.33047 1.46499 10.23393 -0.005103 0.012105 0.006869 +P 7.24093 10.32406 1.61687 -0.001313 -0.00123 0.008555 +P 10.24962 10.24962 4.41342 0.003612 0.003612 0.013889 +P 10.23486 4.38863 10.23204 0.003641 -0.007295 0.00687 +P 4.38863 10.23486 10.23204 -0.007295 0.003641 0.00687 +P 7.31298 7.31298 4.41455 -0.003092 -0.003092 0.005796 +P 7.2967 4.34422 7.26084 0.013763 -0.00577 -0.006143 +P 4.34422 7.2967 7.26084 -0.00577 0.013763 -0.006143 +P 1.48248 1.48248 10.22917 -0.014039 -0.014039 -0.002747 +P 1.47533 10.24453 1.47388 0.001206 -0.003656 0.002635 +P 10.24453 1.47533 1.47388 -0.003656 0.001206 0.002635 +P 1.48652 7.29766 4.38727 -0.005515 0.006796 0.002519 +P 1.45978 4.39381 7.30559 0.004379 0.002585 0.001803 +P 7.29766 1.48652 4.38727 0.006796 -0.005515 0.002519 +P 4.39381 1.45978 7.30559 0.002585 0.004379 0.001803 +P 7.31957 4.37944 1.47208 0.012344 0.010286 -0.000554 +P 4.37944 7.31957 1.47208 0.010286 0.012344 -0.000554 +P 10.26843 4.37532 4.38625 0.000673 0.005307 -0.004919 +P 4.37532 10.26843 4.38625 0.005307 0.000673 -0.004919 +P 4.37558 4.37558 10.22638 0.008 0.008 -6.9e-5 +P 1.47853 1.47853 4.37136 -0.003627 -0.003627 -0.016596 +P 1.45176 4.40439 1.42623 0.00143 -0.010195 -0.003944 +P 4.40439 1.45176 1.42623 -0.010195 0.00143 -0.003944 +P 4.37702 4.37702 4.36603 0.00632 0.00632 -0.008525 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.23618799 stress="0.88314 -1.02966 -1.02966 -1.02966 0.88314 -1.02966 -1.02966 -1.02966 0.88314" pbc="T T T" +In 0.0454 8.80875 8.80875 -0.031193 -0.029197 -0.029197 +In 8.80875 0.0454 8.80875 -0.029197 -0.031193 -0.029197 +In 8.80875 8.80875 0.0454 -0.029197 -0.029197 -0.031193 +In 8.8366 8.8366 5.55849 -0.025903 -0.025903 0.275043 +In 8.8366 5.55849 8.8366 -0.025903 0.275043 -0.025903 +In 5.55849 8.8366 8.8366 0.275043 -0.025903 -0.025903 +In 0.00233 0.00233 0.00233 0.001911 0.001911 0.001911 +In 0.03826 0.03826 5.87889 0.028883 0.028883 0.034058 +In 0.03826 5.87889 0.03826 0.028883 0.034058 0.028883 +In 5.87889 0.03826 0.03826 0.034058 0.028883 0.028883 +In 11.67447 5.83679 5.83679 0.046081 0.078607 0.078607 +In 5.83679 11.67447 5.83679 0.078607 0.046081 0.078607 +In 5.83679 5.83679 11.67447 0.078607 0.078607 0.046081 +In 5.93554 5.93554 5.93554 -0.032013 -0.032013 -0.032013 +In 2.94015 0.01963 8.79105 -0.344383 0.283712 -0.195686 +In 2.94015 8.79105 0.01963 -0.344383 -0.195686 0.283712 +In 0.01963 2.94015 8.79105 0.283712 -0.344383 -0.195686 +In 0.01963 8.79105 2.94015 0.283712 -0.195686 -0.344383 +In 8.79105 2.94015 0.01963 -0.195686 -0.344383 0.283712 +In 8.79105 0.01963 2.94015 -0.195686 0.283712 -0.344383 +In 2.93019 8.78423 5.8532 -0.359562 0.085366 -0.204977 +In 2.93019 5.8532 8.78423 -0.359562 -0.204977 0.085366 +In 8.78423 2.93019 5.8532 0.085366 -0.359562 -0.204977 +In 5.8532 2.93019 8.78423 -0.204977 -0.359562 0.085366 +In 8.78423 5.8532 2.93019 0.085366 -0.204977 -0.359562 +In 5.8532 8.78423 2.93019 -0.204977 0.085366 -0.359562 +In 2.93197 2.93197 0.00964 -0.070307 -0.070307 -0.028915 +In 2.93197 0.00964 2.93197 -0.070307 -0.028915 -0.070307 +In 0.00964 2.93197 2.93197 -0.028915 -0.070307 -0.070307 +In 2.94335 2.94335 5.85161 0.054935 0.054935 0.059268 +In 2.94335 5.85161 2.94335 0.054935 0.059268 0.054935 +In 5.85161 2.94335 2.94335 0.059268 0.054935 0.054935 +P 8.1121 8.1121 8.1121 -0.052193 -0.052193 -0.052193 +P 10.24818 10.24818 10.24818 0.002756 0.002756 0.002756 +P 10.21589 7.37923 7.37923 -0.03604 -0.033356 -0.033356 +P 7.37923 10.21589 7.37923 -0.033356 -0.03604 -0.033356 +P 7.37923 7.37923 10.21589 -0.033356 -0.033356 -0.03604 +P 1.48682 10.25934 7.32235 0.033449 0.00311 0.016102 +P 1.48682 7.32235 10.25934 0.033449 0.016102 0.00311 +P 10.25934 1.48682 7.32235 0.00311 0.033449 0.016102 +P 10.25934 7.32235 1.48682 0.00311 0.016102 0.033449 +P 7.32235 1.48682 10.25934 0.016102 0.033449 0.00311 +P 7.32235 10.25934 1.48682 0.016102 0.00311 0.033449 +P 10.34216 10.34216 4.29204 0.018159 0.018159 0.415371 +P 10.34216 4.29204 10.34216 0.018159 0.415371 0.018159 +P 4.29204 10.34216 10.34216 0.415371 0.018159 0.018159 +P 7.30648 7.30648 4.30633 0.011144 0.011144 0.351298 +P 7.30648 4.30633 7.30648 0.011144 0.351298 0.011144 +P 4.30633 7.30648 7.30648 0.351298 0.011144 0.011144 +P 1.46952 1.46952 10.25506 -0.000304 -0.000304 -0.025983 +P 1.46952 10.25506 1.46952 -0.000304 -0.025983 -0.000304 +P 10.25506 1.46952 1.46952 -0.025983 -0.000304 -0.000304 +P 1.45037 7.31969 4.40219 0.057125 -0.042459 0.017586 +P 1.45037 4.40219 7.31969 0.057125 0.017586 -0.042459 +P 7.31969 1.45037 4.40219 -0.042459 0.057125 0.017586 +P 4.40219 1.45037 7.31969 0.017586 0.057125 -0.042459 +P 7.31969 4.40219 1.45037 -0.042459 0.017586 0.057125 +P 4.40219 7.31969 1.45037 0.017586 -0.042459 0.057125 +P 10.2233 4.37441 4.37441 0.040106 0.062708 0.062708 +P 4.37441 10.2233 4.37441 0.062708 0.040106 0.062708 +P 4.37441 4.37441 10.2233 0.062708 0.062708 0.040106 +P 1.48193 1.48193 4.38788 0.029134 0.029134 0.055943 +P 1.48193 4.38788 1.48193 0.029134 0.055943 0.029134 +P 4.38788 1.48193 1.48193 0.055943 0.029134 0.029134 +P 4.4468 4.4468 4.4468 -0.023268 -0.023268 -0.023268 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39777236 stress="0.52632 0.05655 0.05655 0.05655 0.52632 0.05655 0.05655 0.05655 0.52632" pbc="T T T" +In 0.03751 8.80325 8.80325 0.005471 -0.007352 -0.007352 +In 8.80325 0.03751 8.80325 -0.007352 0.005471 -0.007352 +In 8.80325 8.80325 0.03751 -0.007352 -0.007352 0.005471 +In 8.83185 8.83185 5.59742 -0.005536 -0.005536 0.001137 +In 8.83185 5.59742 8.83185 -0.005536 0.001137 -0.005536 +In 5.59742 8.83185 8.83185 0.001137 -0.005536 -0.005536 +In -0.00895 -0.00895 -0.00895 0.007407 0.007407 0.007407 +In 0.04369 0.04369 5.88176 -0.003891 -0.003891 -0.000146 +In 0.04369 5.88176 0.04369 -0.003891 -0.000146 -0.003891 +In 5.88176 0.04369 0.04369 -0.000146 -0.003891 -0.003891 +In 11.68259 5.84927 5.84927 0.003141 -0.003465 -0.003465 +In 5.84927 11.68259 5.84927 -0.003465 0.003141 -0.003465 +In 5.84927 5.84927 11.68259 -0.003465 -0.003465 0.003141 +In 5.9346 5.9346 5.9346 0.004493 0.004493 0.004493 +In 2.90839 0.04032 8.78022 -0.003802 0.00279 0.006634 +In 2.90839 8.78022 0.04032 -0.003802 0.006634 0.00279 +In 0.04032 2.90839 8.78022 0.00279 -0.003802 0.006634 +In 0.04032 8.78022 2.90839 0.00279 0.006634 -0.003802 +In 8.78022 2.90839 0.04032 0.006634 -0.003802 0.00279 +In 8.78022 0.04032 2.90839 0.006634 0.00279 -0.003802 +In 2.89409 8.78813 5.83121 0.000954 0.003802 -0.00177 +In 2.89409 5.83121 8.78813 0.000954 -0.00177 0.003802 +In 8.78813 2.89409 5.83121 0.003802 0.000954 -0.00177 +In 5.83121 2.89409 8.78813 -0.00177 0.000954 0.003802 +In 8.78813 5.83121 2.89409 0.003802 -0.00177 0.000954 +In 5.83121 8.78813 2.89409 -0.00177 0.003802 0.000954 +In 2.93619 2.93619 0.01657 -0.004171 -0.004171 -0.005804 +In 2.93619 0.01657 2.93619 -0.004171 -0.005804 -0.004171 +In 0.01657 2.93619 2.93619 -0.005804 -0.004171 -0.004171 +In 2.95844 2.95844 5.85047 0.005005 0.005005 0.006446 +In 2.95844 5.85047 2.95844 0.005005 0.006446 0.005005 +In 5.85047 2.95844 2.95844 0.006446 0.005005 0.005005 +P 8.11503 8.11503 8.11503 0.005964 0.005964 0.005964 +P 10.24046 10.24046 10.24046 0.005175 0.005175 0.005175 +P 10.22664 7.37323 7.37323 -0.003301 -0.007972 -0.007972 +P 7.37323 10.22664 7.37323 -0.007972 -0.003301 -0.007972 +P 7.37323 7.37323 10.22664 -0.007972 -0.007972 -0.003301 +P 1.47983 10.25898 7.32563 0.00484 -0.002764 -0.001748 +P 1.47983 7.32563 10.25898 0.00484 -0.001748 -0.002764 +P 10.25898 1.47983 7.32563 -0.002764 0.00484 -0.001748 +P 10.25898 7.32563 1.47983 -0.002764 -0.001748 0.00484 +P 7.32563 1.47983 10.25898 -0.001748 0.00484 -0.002764 +P 7.32563 10.25898 1.47983 -0.001748 -0.002764 0.00484 +P 10.33658 10.33658 4.32387 -0.003731 -0.003731 -0.004684 +P 10.33658 4.32387 10.33658 -0.003731 -0.004684 -0.003731 +P 4.32387 10.33658 10.33658 -0.004684 -0.003731 -0.003731 +P 7.31176 7.31176 4.32076 0.003897 0.003897 -0.006613 +P 7.31176 4.32076 7.31176 0.003897 -0.006613 0.003897 +P 4.32076 7.31176 7.31176 -0.006613 0.003897 0.003897 +P 1.46976 1.46976 10.27084 -0.004286 -0.004286 0.005377 +P 1.46976 10.27084 1.46976 -0.004286 0.005377 -0.004286 +P 10.27084 1.46976 1.46976 0.005377 -0.004286 -0.004286 +P 1.45216 7.30664 4.39086 -0.00352 0.005207 0.000272 +P 1.45216 4.39086 7.30664 -0.00352 0.000272 0.005207 +P 7.30664 1.45216 4.39086 0.005207 -0.00352 0.000272 +P 4.39086 1.45216 7.30664 0.000272 -0.00352 0.005207 +P 7.30664 4.39086 1.45216 0.005207 0.000272 -0.00352 +P 4.39086 7.30664 1.45216 0.000272 0.005207 -0.00352 +P 10.23226 4.38281 4.38281 -0.006182 0.002737 0.002737 +P 4.38281 10.23226 4.38281 0.002737 -0.006182 0.002737 +P 4.38281 4.38281 10.23226 0.002737 0.002737 -0.006182 +P 1.49176 1.49176 4.39882 0.003987 0.003987 0.003131 +P 1.49176 4.39882 1.49176 0.003987 0.003131 0.003987 +P 4.39882 1.49176 1.49176 0.003131 0.003987 0.003987 +P 4.45051 4.45051 4.45051 0.006746 0.006746 0.006746 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39790042 stress="0.52105 -0.01208 -0.01208 -0.01208 0.52105 -0.01208 -0.01208 -0.01208 0.52105" pbc="T T T" +In 0.03857 8.80282 8.80282 -0.005078 -0.00889 -0.00889 +In 8.80282 0.03857 8.80282 -0.00889 -0.005078 -0.00889 +In 8.80282 8.80282 0.03857 -0.00889 -0.00889 -0.005078 +In 8.83143 8.83143 5.59755 -0.01134 -0.01134 0.002387 +In 8.83143 5.59755 8.83143 -0.01134 0.002387 -0.01134 +In 5.59755 8.83143 8.83143 0.002387 -0.01134 -0.01134 +In -0.00932 -0.00932 -0.00932 0.005672 0.005672 0.005672 +In 0.04392 0.04392 5.88172 -0.010122 -0.010122 -0.005201 +In 0.04392 5.88172 0.04392 -0.010122 -0.005201 -0.010122 +In 5.88172 0.04392 0.04392 -0.005201 -0.010122 -0.010122 +In 11.68389 5.84886 5.84886 -0.00276 -0.003078 -0.003078 +In 5.84886 11.68389 5.84886 -0.003078 -0.00276 -0.003078 +In 5.84886 5.84886 11.68389 -0.003078 -0.003078 -0.00276 +In 5.9363 5.9363 5.9363 0.002356 0.002356 0.002356 +In 2.90738 0.04025 8.78116 -0.001067 -0.000302 0.002226 +In 2.90738 8.78116 0.04025 -0.001067 0.002226 -0.000302 +In 0.04025 2.90738 8.78116 -0.000302 -0.001067 0.002226 +In 0.04025 8.78116 2.90738 -0.000302 0.002226 -0.001067 +In 8.78116 2.90738 0.04025 0.002226 -0.001067 -0.000302 +In 8.78116 0.04025 2.90738 0.002226 -0.000302 -0.001067 +In 2.89351 8.78821 5.83096 0.002642 0.001291 -0.004077 +In 2.89351 5.83096 8.78821 0.002642 -0.004077 0.001291 +In 8.78821 2.89351 5.83096 0.001291 0.002642 -0.004077 +In 5.83096 2.89351 8.78821 -0.004077 0.002642 0.001291 +In 8.78821 5.83096 2.89351 0.001291 -0.004077 0.002642 +In 5.83096 8.78821 2.89351 -0.004077 0.001291 0.002642 +In 2.93684 2.93684 0.01712 -0.002591 -0.002591 -0.006059 +In 2.93684 0.01712 2.93684 -0.002591 -0.006059 -0.002591 +In 0.01712 2.93684 2.93684 -0.006059 -0.002591 -0.002591 +In 2.95885 2.95885 5.85097 0.008531 0.008531 0.002684 +In 2.95885 5.85097 2.95885 0.008531 0.002684 0.008531 +In 5.85097 2.95885 2.95885 0.002684 0.008531 0.008531 +P 8.11648 8.11648 8.11648 0.002306 0.002306 0.002306 +P 10.23976 10.23976 10.23976 0.006787 0.006787 0.006787 +P 10.22671 7.37254 7.37254 0.002023 -0.004975 -0.004975 +P 7.37254 10.22671 7.37254 -0.004975 0.002023 -0.004975 +P 7.37254 7.37254 10.22671 -0.004975 -0.004975 0.002023 +P 1.47961 10.25885 7.32508 0.00687 0.001237 0.002595 +P 1.47961 7.32508 10.25885 0.00687 0.002595 0.001237 +P 10.25885 1.47961 7.32508 0.001237 0.00687 0.002595 +P 10.25885 7.32508 1.47961 0.001237 0.002595 0.00687 +P 7.32508 1.47961 10.25885 0.002595 0.00687 0.001237 +P 7.32508 10.25885 1.47961 0.002595 0.001237 0.00687 +P 10.33555 10.33555 4.324 0.006196 0.006196 -0.004562 +P 10.33555 4.324 10.33555 0.006196 -0.004562 0.006196 +P 4.324 10.33555 10.33555 -0.004562 0.006196 0.006196 +P 7.31147 7.31147 4.31982 0.007698 0.007698 -0.003779 +P 7.31147 4.31982 7.31147 0.007698 -0.003779 0.007698 +P 4.31982 7.31147 7.31147 -0.003779 0.007698 0.007698 +P 1.47022 1.47022 10.27195 -0.007069 -0.007069 0.005561 +P 1.47022 10.27195 1.47022 -0.007069 0.005561 -0.007069 +P 10.27195 1.47022 1.47022 0.005561 -0.007069 -0.007069 +P 1.45168 7.30693 4.39005 -0.00215 0.0077 0.001342 +P 1.45168 4.39005 7.30693 -0.00215 0.001342 0.0077 +P 7.30693 1.45168 4.39005 0.0077 -0.00215 0.001342 +P 4.39005 1.45168 7.30693 0.001342 -0.00215 0.0077 +P 7.30693 4.39005 1.45168 0.0077 0.001342 -0.00215 +P 4.39005 7.30693 1.45168 0.001342 0.0077 -0.00215 +P 10.23172 4.38308 4.38308 -0.001741 0.001457 0.001457 +P 4.38308 10.23172 4.38308 0.001457 -0.001741 0.001457 +P 4.38308 4.38308 10.23172 0.001457 0.001457 -0.001741 +P 1.49195 1.49195 4.39944 0.006172 0.006172 6.7e-5 +P 1.49195 4.39944 1.49195 0.006172 6.7e-5 0.006172 +P 4.39944 1.49195 1.49195 6.7e-5 0.006172 0.006172 +P 4.45219 4.45219 4.45219 -0.001254 -0.001254 -0.001254 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815676 stress="0.51219 0.04433 0.04433 0.04433 0.51219 0.04433 0.04433 0.04433 0.51219" pbc="T T T" +In 0.03881 8.80171 8.80171 -0.007682 -0.002169 -0.002169 +In 8.80171 0.03881 8.80171 -0.002169 -0.007682 -0.002169 +In 8.80171 8.80171 0.03881 -0.002169 -0.002169 -0.007682 +In 8.83009 8.83009 5.59786 0.002522 0.002522 -0.000909 +In 8.83009 5.59786 8.83009 0.002522 -0.000909 0.002522 +In 5.59786 8.83009 8.83009 -0.000909 0.002522 0.002522 +In -0.00904 -0.00904 -0.00904 -0.000318 -0.000318 -0.000318 +In 0.04313 0.04313 5.88121 -0.002544 -0.002544 -0.003086 +In 0.04313 5.88121 0.04313 -0.002544 -0.003086 -0.002544 +In 5.88121 0.04313 0.04313 -0.003086 -0.002544 -0.002544 +In 11.6845 5.8483 5.8483 -0.001767 -0.001281 -0.001281 +In 5.8483 11.6845 5.8483 -0.001281 -0.001767 -0.001281 +In 5.8483 5.8483 11.6845 -0.001281 -0.001281 -0.001767 +In 5.93765 5.93765 5.93765 0.001355 0.001355 0.001355 +In 2.90661 0.04019 8.782 -0.000475 -0.000979 0.001223 +In 2.90661 8.782 0.04019 -0.000475 0.001223 -0.000979 +In 0.04019 2.90661 8.782 -0.000979 -0.000475 0.001223 +In 0.04019 8.782 2.90661 -0.000979 0.001223 -0.000475 +In 8.782 2.90661 0.04019 0.001223 -0.000475 -0.000979 +In 8.782 0.04019 2.90661 0.001223 -0.000979 -0.000475 +In 2.89336 8.78838 5.83041 0.001337 0.001231 -0.000865 +In 2.89336 5.83041 8.78838 0.001337 -0.000865 0.001231 +In 8.78838 2.89336 5.83041 0.001231 0.001337 -0.000865 +In 5.83041 2.89336 8.78838 -0.000865 0.001337 0.001231 +In 8.78838 5.83041 2.89336 0.001231 -0.000865 0.001337 +In 5.83041 8.78838 2.89336 -0.000865 0.001231 0.001337 +In 2.93704 2.93704 0.01692 -0.001386 -0.001386 -0.000491 +In 2.93704 0.01692 2.93704 -0.001386 -0.000491 -0.001386 +In 0.01692 2.93704 2.93704 -0.000491 -0.001386 -0.001386 +In 2.95992 2.95992 5.85154 0.003796 0.003796 0.003606 +In 2.95992 5.85154 2.95992 0.003796 0.003606 0.003796 +In 5.85154 2.95992 2.95992 0.003606 0.003796 0.003796 +P 8.11765 8.11765 8.11765 0.001054 0.001054 0.001054 +P 10.23992 10.23992 10.23992 0.001478 0.001478 0.001478 +P 10.22694 7.37163 7.37163 0.00267 -0.004255 -0.004255 +P 7.37163 10.22694 7.37163 -0.004255 0.00267 -0.004255 +P 7.37163 7.37163 10.22694 -0.004255 -0.004255 0.00267 +P 1.48011 10.25888 7.32496 0.001278 0.001848 0.001725 +P 1.48011 7.32496 10.25888 0.001278 0.001725 0.001848 +P 10.25888 1.48011 7.32496 0.001848 0.001278 0.001725 +P 10.25888 7.32496 1.48011 0.001848 0.001725 0.001278 +P 7.32496 1.48011 10.25888 0.001725 0.001278 0.001848 +P 7.32496 10.25888 1.48011 0.001725 0.001848 0.001278 +P 10.33544 10.33544 4.32366 -0.002736 -0.002736 0.002034 +P 10.33544 4.32366 10.33544 -0.002736 0.002034 -0.002736 +P 4.32366 10.33544 10.33544 0.002034 -0.002736 -0.002736 +P 7.31199 7.31199 4.31883 -0.002362 -0.002362 -0.00244 +P 7.31199 4.31883 7.31199 -0.002362 -0.00244 -0.002362 +P 4.31883 7.31199 7.31199 -0.00244 -0.002362 -0.002362 +P 1.46986 1.46986 10.2732 -0.002283 -0.002283 -0.00143 +P 1.46986 10.2732 1.46986 -0.002283 -0.00143 -0.002283 +P 10.2732 1.46986 1.46986 -0.00143 -0.002283 -0.002283 +P 1.45117 7.30784 4.38963 0.000845 0.002944 0.001713 +P 1.45117 4.38963 7.30784 0.000845 0.001713 0.002944 +P 7.30784 1.45117 4.38963 0.002944 0.000845 0.001713 +P 4.38963 1.45117 7.30784 0.001713 0.000845 0.002944 +P 7.30784 4.38963 1.45117 0.002944 0.001713 0.000845 +P 4.38963 7.30784 1.45117 0.001713 0.002944 0.000845 +P 10.23121 4.3834 4.3834 0.003096 -0.00198 -0.00198 +P 4.3834 10.23121 4.3834 -0.00198 0.003096 -0.00198 +P 4.3834 4.3834 10.23121 -0.00198 -0.00198 0.003096 +P 1.49266 1.49266 4.39986 0.002426 0.002426 0.00285 +P 1.49266 4.39986 1.49266 0.002426 0.00285 0.002426 +P 4.39986 1.49266 1.49266 0.00285 0.002426 0.002426 +P 4.45319 4.45319 4.45319 0.000833 0.000833 0.000833 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815083 stress="0.51665 0.05868 0.05868 0.05868 0.51665 0.05868 0.05868 0.05868 0.51665" pbc="T T T" +In 0.03888 8.80137 8.80137 -0.008479 0.000254 0.000254 +In 8.80137 0.03888 8.80137 0.000254 -0.008479 0.000254 +In 8.80137 8.80137 0.03888 0.000254 0.000254 -0.008479 +In 8.82968 8.82968 5.59795 0.00712 0.00712 -0.001991 +In 8.82968 5.59795 8.82968 0.00712 -0.001991 0.00712 +In 5.59795 8.82968 8.82968 -0.001991 0.00712 0.00712 +In -0.00895 -0.00895 -0.00895 -0.002413 -0.002413 -0.002413 +In 0.04288 0.04288 5.88105 0.000111 0.000111 -0.002339 +In 0.04288 5.88105 0.04288 0.000111 -0.002339 0.000111 +In 5.88105 0.04288 0.04288 -0.002339 0.000111 0.000111 +In 11.68469 5.84812 5.84812 -0.001579 -0.000541 -0.000541 +In 5.84812 11.68469 5.84812 -0.000541 -0.001579 -0.000541 +In 5.84812 5.84812 11.68469 -0.000541 -0.000541 -0.001579 +In 5.93806 5.93806 5.93806 0.000672 0.000672 0.000672 +In 2.90637 0.04016 8.78226 -0.000159 -0.001173 0.000702 +In 2.90637 8.78226 0.04016 -0.000159 0.000702 -0.001173 +In 0.04016 2.90637 8.78226 -0.001173 -0.000159 0.000702 +In 0.04016 8.78226 2.90637 -0.001173 0.000702 -0.000159 +In 8.78226 2.90637 0.04016 0.000702 -0.000159 -0.001173 +In 8.78226 0.04016 2.90637 0.000702 -0.001173 -0.000159 +In 2.89332 8.78843 5.83024 0.000894 0.001117 0.000343 +In 2.89332 5.83024 8.78843 0.000894 0.000343 0.001117 +In 8.78843 2.89332 5.83024 0.001117 0.000894 0.000343 +In 5.83024 2.89332 8.78843 0.000343 0.000894 0.001117 +In 8.78843 5.83024 2.89332 0.001117 0.000343 0.000894 +In 5.83024 8.78843 2.89332 0.000343 0.001117 0.000894 +In 2.9371 2.9371 0.01686 -0.001086 -0.001086 0.001359 +In 2.9371 0.01686 2.9371 -0.001086 0.001359 -0.001086 +In 0.01686 2.9371 2.9371 0.001359 -0.001086 -0.001086 +In 2.96025 2.96025 5.85172 0.001957 0.001957 0.003702 +In 2.96025 5.85172 2.96025 0.001957 0.003702 0.001957 +In 5.85172 2.96025 2.96025 0.003702 0.001957 0.001957 +P 8.11801 8.11801 8.11801 0.000619 0.000619 0.000619 +P 10.23997 10.23997 10.23997 -0.00018 -0.00018 -0.00018 +P 10.22701 7.37134 7.37134 0.002858 -0.004068 -0.004068 +P 7.37134 10.22701 7.37134 -0.004068 0.002858 -0.004068 +P 7.37134 7.37134 10.22701 -0.004068 -0.004068 0.002858 +P 1.48026 10.25889 7.32492 -0.000483 0.001969 0.001421 +P 1.48026 7.32492 10.25889 -0.000483 0.001421 0.001969 +P 10.25889 1.48026 7.32492 0.001969 -0.000483 0.001421 +P 10.25889 7.32492 1.48026 0.001969 0.001421 -0.000483 +P 7.32492 1.48026 10.25889 0.001421 -0.000483 0.001969 +P 7.32492 10.25889 1.48026 0.001421 0.001969 -0.000483 +P 10.3354 10.3354 4.32356 -0.005402 -0.005402 0.003963 +P 10.3354 4.32356 10.3354 -0.005402 0.003963 -0.005402 +P 4.32356 10.3354 10.3354 0.003963 -0.005402 -0.005402 +P 7.31215 7.31215 4.31853 -0.00546 -0.00546 -0.001947 +P 7.31215 4.31853 7.31215 -0.00546 -0.001947 -0.00546 +P 4.31853 7.31215 7.31215 -0.001947 -0.00546 -0.00546 +P 1.46975 1.46975 10.27359 -0.000826 -0.000826 -0.003634 +P 1.46975 10.27359 1.46975 -0.000826 -0.003634 -0.000826 +P 10.27359 1.46975 1.46975 -0.003634 -0.000826 -0.000826 +P 1.45101 7.30813 4.3895 0.001814 0.001439 0.001827 +P 1.45101 4.3895 7.30813 0.001814 0.001827 0.001439 +P 7.30813 1.45101 4.3895 0.001439 0.001814 0.001827 +P 4.3895 1.45101 7.30813 0.001827 0.001814 0.001439 +P 7.30813 4.3895 1.45101 0.001439 0.001827 0.001814 +P 4.3895 7.30813 1.45101 0.001827 0.001439 0.001814 +P 10.23105 4.38349 4.38349 0.004539 -0.003078 -0.003078 +P 4.38349 10.23105 4.38349 -0.003078 0.004539 -0.003078 +P 4.38349 4.38349 10.23105 -0.003078 -0.003078 0.004539 +P 1.49287 1.49287 4.39999 0.001199 0.001199 0.003625 +P 1.49287 4.39999 1.49287 0.001199 0.003625 0.001199 +P 4.39999 1.49287 1.49287 0.003625 0.001199 0.001199 +P 4.4535 4.4535 4.4535 0.001442 0.001442 0.001442 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818875 stress="0.5083 0.06538 0.06538 0.06538 0.5083 0.06538 0.06538 0.06538 0.5083" pbc="T T T" +In 0.03814 8.80095 8.80095 -0.002242 0.001064 0.001064 +In 8.80095 0.03814 8.80095 0.001064 -0.002242 0.001064 +In 8.80095 8.80095 0.03814 0.001064 0.001064 -0.002242 +In 8.82984 8.82984 5.59788 -0.002658 -0.002658 0.000796 +In 8.82984 5.59788 8.82984 -0.002658 0.000796 -0.002658 +In 5.59788 8.82984 8.82984 0.000796 -0.002658 -0.002658 +In -0.00907 -0.00907 -0.00907 -0.002267 -0.002267 -0.002267 +In 0.04258 0.04258 5.88061 0.002754 0.002754 0.000148 +In 0.04258 5.88061 0.04258 0.002754 0.000148 0.002754 +In 5.88061 0.04258 0.04258 0.000148 0.002754 0.002754 +In 11.68478 5.84785 5.84785 0.002481 -0.001369 -0.001369 +In 5.84785 11.68478 5.84785 -0.001369 0.002481 -0.001369 +In 5.84785 5.84785 11.68478 -0.001369 -0.001369 0.002481 +In 5.93867 5.93867 5.93867 -3.2e-5 -3.2e-5 -3.2e-5 +In 2.90604 0.04002 8.78266 0.001755 -0.00038 -0.001754 +In 2.90604 8.78266 0.04002 0.001755 -0.001754 -0.00038 +In 0.04002 2.90604 8.78266 -0.00038 0.001755 -0.001754 +In 0.04002 8.78266 2.90604 -0.00038 -0.001754 0.001755 +In 8.78266 2.90604 0.04002 -0.001754 0.001755 -0.00038 +In 8.78266 0.04002 2.90604 -0.001754 -0.00038 0.001755 +In 2.89335 8.78861 5.83005 -3.0e-5 0.002532 0.002261 +In 2.89335 5.83005 8.78861 -3.0e-5 0.002261 0.002532 +In 8.78861 2.89335 5.83005 0.002532 -3.0e-5 0.002261 +In 5.83005 2.89335 8.78861 0.002261 -3.0e-5 0.002532 +In 8.78861 5.83005 2.89335 0.002532 0.002261 -3.0e-5 +In 5.83005 8.78861 2.89335 0.002261 0.002532 -3.0e-5 +In 2.93707 2.93707 0.01691 -0.002144 -0.002144 0.005423 +In 2.93707 0.01691 2.93707 -0.002144 0.005423 -0.002144 +In 0.01691 2.93707 2.93707 0.005423 -0.002144 -0.002144 +In 2.96087 2.96087 5.85232 0.000236 0.000236 0.003062 +In 2.96087 5.85232 2.96087 0.000236 0.003062 0.000236 +In 5.85232 2.96087 2.96087 0.003062 0.000236 0.000236 +P 8.11855 8.11855 8.11855 -0.001906 -0.001906 -0.001906 +P 10.24001 10.24001 10.24001 -0.002869 -0.002869 -0.002869 +P 10.22739 7.37057 7.37057 -0.000771 -0.001493 -0.001493 +P 7.37057 10.22739 7.37057 -0.001493 -0.000771 -0.001493 +P 7.37057 7.37057 10.22739 -0.001493 -0.001493 -0.000771 +P 1.48041 10.2591 7.32501 -0.004515 -0.001034 0.000762 +P 1.48041 7.32501 10.2591 -0.004515 0.000762 -0.001034 +P 10.2591 1.48041 7.32501 -0.001034 -0.004515 0.000762 +P 10.2591 7.32501 1.48041 -0.001034 0.000762 -0.004515 +P 7.32501 1.48041 10.2591 0.000762 -0.004515 -0.001034 +P 7.32501 10.2591 1.48041 0.000762 -0.001034 -0.004515 +P 10.33482 10.33482 4.32381 0.000708 0.000708 -0.000569 +P 10.33482 4.32381 10.33482 0.000708 -0.000569 0.000708 +P 4.32381 10.33482 10.33482 -0.000569 0.000708 0.000708 +P 7.31183 7.31183 4.31794 -0.000311 -0.000311 0.003386 +P 7.31183 4.31794 7.31183 -0.000311 0.003386 -0.000311 +P 4.31794 7.31183 7.31183 0.003386 -0.000311 -0.000311 +P 1.46953 1.46953 10.27373 0.001053 0.001053 -0.001403 +P 1.46953 10.27373 1.46953 0.001053 -0.001403 0.001053 +P 10.27373 1.46953 1.46953 -0.001403 0.001053 0.001053 +P 1.45098 7.30863 4.38951 2.8e-5 -0.000179 0.000942 +P 1.45098 4.38951 7.30863 2.8e-5 0.000942 -0.000179 +P 7.30863 1.45098 4.38951 -0.000179 2.8e-5 0.000942 +P 4.38951 1.45098 7.30863 0.000942 2.8e-5 -0.000179 +P 7.30863 4.38951 1.45098 -0.000179 0.000942 2.8e-5 +P 4.38951 7.30863 1.45098 0.000942 -0.000179 2.8e-5 +P 10.23129 4.38331 4.38331 0.002955 -0.00241 -0.00241 +P 4.38331 10.23129 4.38331 -0.00241 0.002955 -0.00241 +P 4.38331 4.38331 10.23129 -0.00241 -0.00241 0.002955 +P 1.49327 1.49327 4.40052 -0.00017 -0.00017 0.001636 +P 1.49327 4.40052 1.49327 -0.00017 0.001636 -0.00017 +P 4.40052 1.49327 1.49327 0.001636 -0.00017 -0.00017 +P 4.45405 4.45405 4.45405 0.000869 0.000869 0.000869 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818994 stress="0.5099 0.06478 0.06478 0.06478 0.5099 0.06478 0.06478 0.06478 0.5099" pbc="T T T" +In 0.03817 8.80097 8.80097 -0.002504 0.001049 0.001049 +In 8.80097 0.03817 8.80097 0.001049 -0.002504 0.001049 +In 8.80097 8.80097 0.03817 0.001049 0.001049 -0.002504 +In 8.82984 8.82984 5.59788 -0.002236 -0.002236 0.000703 +In 8.82984 5.59788 8.82984 -0.002236 0.000703 -0.002236 +In 5.59788 8.82984 8.82984 0.000703 -0.002236 -0.002236 +In -0.00907 -0.00907 -0.00907 -0.002256 -0.002256 -0.002256 +In 0.04259 0.04259 5.88063 0.002634 0.002634 2.5e-5 +In 0.04259 5.88063 0.04259 0.002634 2.5e-5 0.002634 +In 5.88063 0.04259 0.04259 2.5e-5 0.002634 0.002634 +In 11.68478 5.84786 5.84786 0.002324 -0.001321 -0.001321 +In 5.84786 11.68478 5.84786 -0.001321 0.002324 -0.001321 +In 5.84786 5.84786 11.68478 -0.001321 -0.001321 0.002324 +In 5.93864 5.93864 5.93864 -6.9e-5 -6.9e-5 -6.9e-5 +In 2.90606 0.04003 8.78264 0.001679 -0.000398 -0.001611 +In 2.90606 8.78264 0.04003 0.001679 -0.001611 -0.000398 +In 0.04003 2.90606 8.78264 -0.000398 0.001679 -0.001611 +In 0.04003 8.78264 2.90606 -0.000398 -0.001611 0.001679 +In 8.78264 2.90606 0.04003 -0.001611 0.001679 -0.000398 +In 8.78264 0.04003 2.90606 -0.001611 -0.000398 0.001679 +In 2.89335 8.7886 5.83006 4.0e-5 0.002483 0.002144 +In 2.89335 5.83006 8.7886 4.0e-5 0.002144 0.002483 +In 8.7886 2.89335 5.83006 0.002483 4.0e-5 0.002144 +In 5.83006 2.89335 8.7886 0.002144 4.0e-5 0.002483 +In 8.7886 5.83006 2.89335 0.002483 0.002144 4.0e-5 +In 5.83006 8.7886 2.89335 0.002144 0.002483 4.0e-5 +In 2.93707 2.93707 0.01691 -0.002136 -0.002136 0.005212 +In 2.93707 0.01691 2.93707 -0.002136 0.005212 -0.002136 +In 0.01691 2.93707 2.93707 0.005212 -0.002136 -0.002136 +In 2.96084 2.96084 5.85229 0.00032 0.00032 0.003077 +In 2.96084 5.85229 2.96084 0.00032 0.003077 0.00032 +In 5.85229 2.96084 2.96084 0.003077 0.00032 0.00032 +P 8.11852 8.11852 8.11852 -0.001794 -0.001794 -0.001794 +P 10.24001 10.24001 10.24001 -0.00275 -0.00275 -0.00275 +P 10.22737 7.37061 7.37061 -0.000591 -0.001586 -0.001586 +P 7.37061 10.22737 7.37061 -0.001586 -0.000591 -0.001586 +P 7.37061 7.37061 10.22737 -0.001586 -0.001586 -0.000591 +P 1.4804 10.25909 7.32501 -0.004333 -0.000909 0.000778 +P 1.4804 7.32501 10.25909 -0.004333 0.000778 -0.000909 +P 10.25909 1.4804 7.32501 -0.000909 -0.004333 0.000778 +P 10.25909 7.32501 1.4804 -0.000909 0.000778 -0.004333 +P 7.32501 1.4804 10.25909 0.000778 -0.004333 -0.000909 +P 7.32501 10.25909 1.4804 0.000778 -0.000909 -0.004333 +P 10.33485 10.33485 4.3238 0.000439 0.000439 -0.000358 +P 10.33485 4.3238 10.33485 0.000439 -0.000358 0.000439 +P 4.3238 10.33485 10.33485 -0.000358 0.000439 0.000439 +P 7.31184 7.31184 4.31797 -0.000558 -0.000558 0.003159 +P 7.31184 4.31797 7.31184 -0.000558 0.003159 -0.000558 +P 4.31797 7.31184 7.31184 0.003159 -0.000558 -0.000558 +P 1.46954 1.46954 10.27372 0.00096 0.00096 -0.001527 +P 1.46954 10.27372 1.46954 0.00096 -0.001527 0.00096 +P 10.27372 1.46954 1.46954 -0.001527 0.00096 0.00096 +P 1.45098 7.30861 4.38951 0.000139 -0.000108 0.000986 +P 1.45098 4.38951 7.30861 0.000139 0.000986 -0.000108 +P 7.30861 1.45098 4.38951 -0.000108 0.000139 0.000986 +P 4.38951 1.45098 7.30861 0.000986 0.000139 -0.000108 +P 7.30861 4.38951 1.45098 -0.000108 0.000986 0.000139 +P 4.38951 7.30861 1.45098 0.000986 -0.000108 0.000139 +P 10.23128 4.38332 4.38332 0.003014 -0.002441 -0.002441 +P 4.38332 10.23128 4.38332 -0.002441 0.003014 -0.002441 +P 4.38332 4.38332 10.23128 -0.002441 -0.002441 0.003014 +P 1.49325 1.49325 4.40049 -0.000141 -0.000141 0.001691 +P 1.49325 4.40049 1.49325 -0.000141 0.001691 -0.000141 +P 4.40049 1.49325 1.49325 0.001691 -0.000141 -0.000141 +P 4.45402 4.45402 4.45402 0.0009 0.0009 0.0009 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35961958 stress="0.6846 -0.08673 -0.08673 -0.08673 0.6846 -0.08673 -0.08673 -0.08673 0.6846" pbc="T T T" +In 0.04389 8.80734 8.80734 -0.034326 -0.029461 -0.029461 +In 8.80734 0.04389 8.80734 -0.029461 -0.034326 -0.029461 +In 8.80734 8.80734 0.04389 -0.029461 -0.029461 -0.034326 +In 8.83535 8.83535 5.57176 -0.007116 -0.007116 0.173035 +In 8.83535 5.57176 8.83535 -0.007116 0.173035 -0.007116 +In 5.57176 8.83535 8.83535 0.173035 -0.007116 -0.007116 +In 0.00242 0.00242 0.00242 -0.018009 -0.018009 -0.018009 +In 0.03965 0.03965 5.88053 0.031731 0.031731 0.047769 +In 0.03965 5.88053 0.03965 0.031731 0.047769 0.031731 +In 5.88053 0.03965 0.03965 0.047769 0.031731 0.031731 +In 11.6767 5.84058 5.84058 0.0157 0.060977 0.060977 +In 5.84058 11.6767 5.84058 0.060977 0.0157 0.060977 +In 5.84058 5.84058 11.6767 0.060977 0.060977 0.0157 +In 5.934 5.934 5.934 -0.043219 -0.043219 -0.043219 +In 2.92353 0.03332 8.78161 -0.11002 0.094424 -0.059174 +In 2.92353 8.78161 0.03332 -0.11002 -0.059174 0.094424 +In 0.03332 2.92353 8.78161 0.094424 -0.11002 -0.059174 +In 0.03332 8.78161 2.92353 0.094424 -0.059174 -0.11002 +In 8.78161 2.92353 0.03332 -0.059174 -0.11002 0.094424 +In 8.78161 0.03332 2.92353 -0.059174 0.094424 -0.11002 +In 2.91284 8.78835 5.84331 -0.128145 0.006897 -0.072482 +In 2.91284 5.84331 8.78835 -0.128145 -0.072482 0.006897 +In 8.78835 2.91284 5.84331 0.006897 -0.128145 -0.072482 +In 5.84331 2.91284 8.78835 -0.072482 -0.128145 0.006897 +In 8.78835 5.84331 2.91284 0.006897 -0.072482 -0.128145 +In 5.84331 8.78835 2.91284 -0.072482 0.006897 -0.128145 +In 2.92858 2.92858 0.00825 -0.002874 -0.002874 -0.010063 +In 2.92858 0.00825 2.92858 -0.002874 -0.010063 -0.002874 +In 0.00825 2.92858 2.92858 -0.010063 -0.002874 -0.002874 +In 2.946 2.946 5.85447 0.057913 0.057913 0.016415 +In 2.946 5.85447 2.946 0.057913 0.016415 0.057913 +In 5.85447 2.946 2.946 0.016415 0.057913 0.057913 +P 8.10958 8.10958 8.10958 -0.017971 -0.017971 -0.017971 +P 10.24831 10.24831 10.24831 0.003319 0.003319 0.003319 +P 10.21416 7.37762 7.37762 0.0208 -0.015534 -0.015534 +P 7.37762 10.21416 7.37762 -0.015534 0.0208 -0.015534 +P 7.37762 7.37762 10.21416 -0.015534 -0.015534 0.0208 +P 1.48843 10.25949 7.32313 -0.024877 0.007338 0.019433 +P 1.48843 7.32313 10.25949 -0.024877 0.019433 0.007338 +P 10.25949 1.48843 7.32313 0.007338 -0.024877 0.019433 +P 10.25949 7.32313 1.48843 0.007338 0.019433 -0.024877 +P 7.32313 1.48843 10.25949 0.019433 -0.024877 0.007338 +P 7.32313 10.25949 1.48843 0.019433 0.007338 -0.024877 +P 10.34303 10.34303 4.31207 -0.022474 -0.022474 0.102974 +P 10.34303 4.31207 10.34303 -0.022474 0.102974 -0.022474 +P 4.31207 10.34303 10.34303 0.102974 -0.022474 -0.022474 +P 7.30702 7.30702 4.32327 0.028446 0.028446 0.055885 +P 7.30702 4.32327 7.30702 0.028446 0.055885 0.028446 +P 4.32327 7.30702 7.30702 0.055885 0.028446 0.028446 +P 1.46951 1.46951 10.25381 -0.019721 -0.019721 0.046545 +P 1.46951 10.25381 1.46951 -0.019721 0.046545 -0.019721 +P 10.25381 1.46951 1.46951 0.046545 -0.019721 -0.019721 +P 1.45313 7.31764 4.40303 0.013872 -0.065805 -0.028099 +P 1.45313 4.40303 7.31764 0.013872 -0.028099 -0.065805 +P 7.31764 1.45313 4.40303 -0.065805 0.013872 -0.028099 +P 4.40303 1.45313 7.31764 -0.028099 0.013872 -0.065805 +P 7.31764 4.40303 1.45313 -0.065805 -0.028099 0.013872 +P 4.40303 7.31764 1.45313 -0.028099 -0.065805 0.013872 +P 10.22524 4.37744 4.37744 0.055283 0.020844 0.020844 +P 4.37744 10.22524 4.37744 0.020844 0.055283 0.020844 +P 4.37744 4.37744 10.22524 0.020844 0.020844 0.055283 +P 1.48334 1.48334 4.39058 0.027121 0.027121 0.032042 +P 1.48334 4.39058 1.48334 0.027121 0.032042 0.027121 +P 4.39058 1.48334 1.48334 0.032042 0.027121 0.027121 +P 4.44568 4.44568 4.44568 -0.012602 -0.012602 -0.012602 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.37565508 stress="0.68058 0.37784 0.37784 0.37784 0.68058 0.37784 0.37784 0.37784 0.68058" pbc="T T T" +In 0.04311 8.80661 8.80661 -0.035757 -0.029536 -0.029536 +In 8.80661 0.04311 8.80661 -0.029536 -0.035757 -0.029536 +In 8.80661 8.80661 0.04311 -0.029536 -0.029536 -0.035757 +In 8.8347 8.8347 5.57863 0.00346 0.00346 0.119285 +In 8.8347 5.57863 8.8347 0.00346 0.119285 0.00346 +In 5.57863 8.8347 8.8347 0.119285 0.00346 0.00346 +In 0.00247 0.00247 0.00247 -0.028435 -0.028435 -0.028435 +In 0.04037 0.04037 5.88138 0.033639 0.033639 0.05539 +In 0.04037 5.88138 0.04037 0.033639 0.05539 0.033639 +In 5.88138 0.04037 0.04037 0.05539 0.033639 0.033639 +In 11.67785 5.84255 5.84255 -0.000119 0.051701 0.051701 +In 5.84255 11.67785 5.84255 0.051701 -0.000119 0.051701 +In 5.84255 5.84255 11.67785 0.051701 0.051701 -0.000119 +In 5.9332 5.9332 5.9332 -0.04954 -0.04954 -0.04954 +In 2.91493 0.04041 8.77672 0.006409 0.003527 0.001883 +In 2.91493 8.77672 0.04041 0.006409 0.001883 0.003527 +In 0.04041 2.91493 8.77672 0.003527 0.006409 0.001883 +In 0.04041 8.77672 2.91493 0.003527 0.001883 0.006409 +In 8.77672 2.91493 0.04041 0.001883 0.006409 0.003527 +In 8.77672 0.04041 2.91493 0.001883 0.003527 0.006409 +In 2.90385 8.79049 5.83818 -0.010082 -0.026782 -0.007675 +In 2.90385 5.83818 8.79049 -0.010082 -0.007675 -0.026782 +In 8.79049 2.90385 5.83818 -0.026782 -0.010082 -0.007675 +In 5.83818 2.90385 8.79049 -0.007675 -0.010082 -0.026782 +In 8.79049 5.83818 2.90385 -0.026782 -0.007675 -0.010082 +In 5.83818 8.79049 2.90385 -0.007675 -0.026782 -0.010082 +In 2.92682 2.92682 0.00753 0.031969 0.031969 0.000205 +In 2.92682 0.00753 2.92682 0.031969 0.000205 0.031969 +In 0.00753 2.92682 2.92682 0.000205 0.031969 0.031969 +In 2.94738 2.94738 5.85595 0.059672 0.059672 -0.006197 +In 2.94738 5.85595 2.94738 0.059672 -0.006197 0.059672 +In 5.85595 2.94738 2.94738 -0.006197 0.059672 0.059672 +P 8.10828 8.10828 8.10828 4.0e-6 4.0e-6 4.0e-6 +P 10.24838 10.24838 10.24838 0.003629 0.003629 0.003629 +P 10.21326 7.37679 7.37679 0.050582 -0.006158 -0.006158 +P 7.37679 10.21326 7.37679 -0.006158 0.050582 -0.006158 +P 7.37679 7.37679 10.21326 -0.006158 -0.006158 0.050582 +P 1.48927 10.25957 7.32353 -0.054791 0.009147 0.021442 +P 1.48927 7.32353 10.25957 -0.054791 0.021442 0.009147 +P 10.25957 1.48927 7.32353 0.009147 -0.054791 0.021442 +P 10.25957 7.32353 1.48927 0.009147 0.021442 -0.054791 +P 7.32353 1.48927 10.25957 0.021442 -0.054791 0.009147 +P 7.32353 10.25957 1.48927 0.021442 0.009147 -0.054791 +P 10.34349 10.34349 4.32246 -0.042955 -0.042955 -0.049577 +P 10.34349 4.32246 10.34349 -0.042955 -0.049577 -0.042955 +P 4.32246 10.34349 10.34349 -0.049577 -0.042955 -0.042955 +P 7.3073 7.3073 4.33206 0.03743 0.03743 -0.09231 +P 7.3073 4.33206 7.3073 0.03743 -0.09231 0.03743 +P 4.33206 7.3073 7.3073 -0.09231 0.03743 0.03743 +P 1.4695 1.4695 10.25316 -0.02959 -0.02959 0.085899 +P 1.4695 10.25316 1.4695 -0.02959 0.085899 -0.02959 +P 10.25316 1.4695 1.4695 0.085899 -0.02959 -0.02959 +P 1.45455 7.31658 4.40347 -0.009787 -0.078652 -0.053039 +P 1.45455 4.40347 7.31658 -0.009787 -0.053039 -0.078652 +P 7.31658 1.45455 4.40347 -0.078652 -0.009787 -0.053039 +P 4.40347 1.45455 7.31658 -0.053039 -0.009787 -0.078652 +P 7.31658 4.40347 1.45455 -0.078652 -0.053039 -0.009787 +P 4.40347 7.31658 1.45455 -0.053039 -0.078652 -0.009787 +P 10.22624 4.37901 4.37901 0.061942 -0.000973 -0.000973 +P 4.37901 10.22624 4.37901 -0.000973 0.061942 -0.000973 +P 4.37901 4.37901 10.22624 -0.000973 -0.000973 0.061942 +P 1.48407 1.48407 4.39198 0.026048 0.026048 0.019564 +P 1.48407 4.39198 1.48407 0.026048 0.019564 0.026048 +P 4.39198 1.48407 1.48407 0.019564 0.026048 0.026048 +P 4.4451 4.4451 4.4451 -0.007175 -0.007175 -0.007175 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38778905 stress="0.63842 0.18636 0.18636 0.18636 0.63842 0.18636 0.18636 0.18636 0.63842" pbc="T T T" +In 0.04108 8.80492 8.80492 -0.024214 -0.007061 -0.007061 +In 8.80492 0.04108 8.80492 -0.007061 -0.024214 -0.007061 +In 8.80492 8.80492 0.04108 -0.007061 -0.007061 -0.024214 +In 8.83478 8.83478 5.58613 0.001774 0.001774 0.05822 +In 8.83478 5.58613 8.83478 0.001774 0.05822 0.001774 +In 5.58613 8.83478 8.83478 0.05822 0.001774 0.001774 +In 0.00096 0.00096 0.00096 -0.02794 -0.02794 -0.02794 +In 0.04228 0.04228 5.88447 0.011163 0.011163 0.006378 +In 0.04228 5.88447 0.04228 0.011163 0.006378 0.011163 +In 5.88447 0.04228 0.04228 0.006378 0.011163 0.011163 +In 11.67804 5.84563 5.84563 -0.00121 0.028281 0.028281 +In 5.84563 11.67804 5.84563 0.028281 -0.00121 0.028281 +In 5.84563 5.84563 11.67804 0.028281 0.028281 -0.00121 +In 5.93043 5.93043 5.93043 -0.023472 -0.023472 -0.023472 +In 2.91383 0.04178 8.776 0.003204 -0.004084 0.014076 +In 2.91383 8.776 0.04178 0.003204 0.014076 -0.004084 +In 0.04178 2.91383 8.776 -0.004084 0.003204 0.014076 +In 0.04178 8.776 2.91383 -0.004084 0.014076 0.003204 +In 8.776 2.91383 0.04178 0.014076 0.003204 -0.004084 +In 8.776 0.04178 2.91383 0.014076 -0.004084 0.003204 +In 2.90182 8.78942 5.83692 -0.01273 -0.006774 -0.012368 +In 2.90182 5.83692 8.78942 -0.01273 -0.012368 -0.006774 +In 8.78942 2.90182 5.83692 -0.006774 -0.01273 -0.012368 +In 5.83692 2.90182 8.78942 -0.012368 -0.01273 -0.006774 +In 8.78942 5.83692 2.90182 -0.006774 -0.012368 -0.01273 +In 5.83692 8.78942 2.90182 -0.012368 -0.006774 -0.01273 +In 2.92823 2.92823 0.00742 0.019283 0.019283 0.020596 +In 2.92823 0.00742 2.92823 0.019283 0.020596 0.019283 +In 0.00742 2.92823 2.92823 0.020596 0.019283 0.019283 +In 2.95078 2.95078 5.85586 0.031843 0.031843 -0.024269 +In 2.95078 5.85586 2.95078 0.031843 -0.024269 0.031843 +In 5.85586 2.95078 2.95078 -0.024269 0.031843 0.031843 +P 8.10806 8.10806 8.10806 0.006986 0.006986 0.006986 +P 10.24859 10.24859 10.24859 -0.01339 -0.01339 -0.01339 +P 10.2158 7.37632 7.37632 0.042406 -0.008938 -0.008938 +P 7.37632 10.2158 7.37632 -0.008938 0.042406 -0.008938 +P 7.37632 7.37632 10.2158 -0.008938 -0.008938 0.042406 +P 1.48649 10.26007 7.32474 -0.031762 -0.008462 0.012168 +P 1.48649 7.32474 10.26007 -0.031762 0.012168 -0.008462 +P 10.26007 1.48649 7.32474 -0.008462 -0.031762 0.012168 +P 10.26007 7.32474 1.48649 -0.008462 0.012168 -0.031762 +P 7.32474 1.48649 10.26007 0.012168 -0.031762 -0.008462 +P 7.32474 10.26007 1.48649 0.012168 -0.008462 -0.031762 +P 10.34128 10.34128 4.32155 -0.021131 -0.021131 -0.018216 +P 10.34128 4.32155 10.34128 -0.021131 -0.018216 -0.021131 +P 4.32155 10.34128 10.34128 -0.018216 -0.021131 -0.021131 +P 7.30933 7.30933 4.32861 0.021758 0.021758 -0.04667 +P 7.30933 4.32861 7.30933 0.021758 -0.04667 0.021758 +P 4.32861 7.30933 7.30933 -0.04667 0.021758 0.021758 +P 1.46792 1.46792 10.25763 -0.009159 -0.009159 0.050171 +P 1.46792 10.25763 1.46792 -0.009159 0.050171 -0.009159 +P 10.25763 1.46792 1.46792 0.050171 -0.009159 -0.009159 +P 1.45427 7.31222 4.40072 -0.005914 -0.042234 -0.033105 +P 1.45427 4.40072 7.31222 -0.005914 -0.033105 -0.042234 +P 7.31222 1.45427 4.40072 -0.042234 -0.005914 -0.033105 +P 4.40072 1.45427 7.31222 -0.033105 -0.005914 -0.042234 +P 7.31222 4.40072 1.45427 -0.042234 -0.033105 -0.005914 +P 4.40072 7.31222 1.45427 -0.033105 -0.042234 -0.005914 +P 10.2297 4.37922 4.37922 0.02127 0.011163 0.011163 +P 4.37922 10.2297 4.37922 0.011163 0.02127 0.011163 +P 4.37922 4.37922 10.2297 0.011163 0.011163 0.02127 +P 1.48558 1.48558 4.39325 0.025815 0.025815 0.017909 +P 1.48558 4.39325 1.48558 0.025815 0.017909 0.025815 +P 4.39325 1.48558 1.48558 0.017909 0.025815 0.025815 +P 4.44462 4.44462 4.44462 0.00183 0.00183 0.00183 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3920315 stress="0.6048 -0.02096 -0.02096 -0.02096 0.6048 -0.02096 -0.02096 -0.02096 0.6048" pbc="T T T" +In 0.03888 8.80309 8.80309 -0.011544 0.017455 0.017455 +In 8.80309 0.03888 8.80309 0.017455 -0.011544 0.017455 +In 8.80309 8.80309 0.03888 0.017455 0.017455 -0.011544 +In 8.83486 8.83486 5.59424 0.00011 0.00011 -0.007777 +In 8.83486 5.59424 8.83486 0.00011 -0.007777 0.00011 +In 5.59424 8.83486 8.83486 -0.007777 0.00011 0.00011 +In -0.00066 -0.00066 -0.00066 -0.027613 -0.027613 -0.027613 +In 0.04435 0.04435 5.88782 -0.012316 -0.012316 -0.046159 +In 0.04435 5.88782 0.04435 -0.012316 -0.046159 -0.012316 +In 5.88782 0.04435 0.04435 -0.046159 -0.012316 -0.012316 +In 11.67824 5.84896 5.84896 -0.001879 0.002866 0.002866 +In 5.84896 11.67824 5.84896 0.002866 -0.001879 0.002866 +In 5.84896 5.84896 11.67824 0.002866 0.002866 -0.001879 +In 5.92743 5.92743 5.92743 0.004968 0.004968 0.004968 +In 2.91264 0.04327 8.77523 -0.000222 -0.012372 0.027268 +In 2.91264 8.77523 0.04327 -0.000222 0.027268 -0.012372 +In 0.04327 2.91264 8.77523 -0.012372 -0.000222 0.027268 +In 0.04327 8.77523 2.91264 -0.012372 0.027268 -0.000222 +In 8.77523 2.91264 0.04327 0.027268 -0.000222 -0.012372 +In 8.77523 0.04327 2.91264 0.027268 -0.012372 -0.000222 +In 2.89961 8.78826 5.83555 -0.015538 0.01455 -0.01735 +In 2.89961 5.83555 8.78826 -0.015538 -0.01735 0.01455 +In 8.78826 2.89961 5.83555 0.01455 -0.015538 -0.01735 +In 5.83555 2.89961 8.78826 -0.01735 -0.015538 0.01455 +In 8.78826 5.83555 2.89961 0.01455 -0.01735 -0.015538 +In 5.83555 8.78826 2.89961 -0.01735 0.01455 -0.015538 +In 2.92976 2.92976 0.0073 0.005319 0.005319 0.042828 +In 2.92976 0.0073 2.92976 0.005319 0.042828 0.005319 +In 0.0073 2.92976 2.92976 0.042828 0.005319 0.005319 +In 2.95447 2.95447 5.85578 0.001743 0.001743 -0.043708 +In 2.95447 5.85578 2.95447 0.001743 -0.043708 0.001743 +In 5.85578 2.95447 2.95447 -0.043708 0.001743 0.001743 +P 8.10782 8.10782 8.10782 0.014467 0.014467 0.014467 +P 10.24881 10.24881 10.24881 -0.032001 -0.032001 -0.032001 +P 10.21855 7.37582 7.37582 0.033732 -0.0122 -0.0122 +P 7.37582 10.21855 7.37582 -0.0122 0.033732 -0.0122 +P 7.37582 7.37582 10.21855 -0.0122 -0.0122 0.033732 +P 1.48349 10.26061 7.32605 -0.00685 -0.027511 0.002395 +P 1.48349 7.32605 10.26061 -0.00685 0.002395 -0.027511 +P 10.26061 1.48349 7.32605 -0.027511 -0.00685 0.002395 +P 10.26061 7.32605 1.48349 -0.027511 0.002395 -0.00685 +P 7.32605 1.48349 10.26061 0.002395 -0.00685 -0.027511 +P 7.32605 10.26061 1.48349 0.002395 -0.027511 -0.00685 +P 10.33888 10.33888 4.32057 0.001672 0.001672 0.014981 +P 10.33888 4.32057 10.33888 0.001672 0.014981 0.001672 +P 4.32057 10.33888 10.33888 0.014981 0.001672 0.001672 +P 7.31154 7.31154 4.32488 0.005187 0.005187 0.001989 +P 7.31154 4.32488 7.31154 0.005187 0.001989 0.005187 +P 4.32488 7.31154 7.31154 0.001989 0.005187 0.005187 +P 1.46622 1.46622 10.26245 0.013326 0.013326 0.011346 +P 1.46622 10.26245 1.46622 0.013326 0.011346 0.013326 +P 10.26245 1.46622 1.46622 0.011346 0.013326 0.013326 +P 1.45397 7.3075 4.39775 -0.002215 -0.0029 -0.011534 +P 1.45397 4.39775 7.3075 -0.002215 -0.011534 -0.0029 +P 7.3075 1.45397 4.39775 -0.0029 -0.002215 -0.011534 +P 4.39775 1.45397 7.3075 -0.011534 -0.002215 -0.0029 +P 7.3075 4.39775 1.45397 -0.0029 -0.011534 -0.002215 +P 4.39775 7.3075 1.45397 -0.011534 -0.0029 -0.002215 +P 10.23345 4.37944 4.37944 -0.022808 0.024428 0.024428 +P 4.37944 10.23345 4.37944 0.024428 -0.022808 0.024428 +P 4.37944 4.37944 10.23345 0.024428 0.024428 -0.022808 +P 1.48721 1.48721 4.39463 0.025502 0.025502 0.016082 +P 1.48721 4.39463 1.48721 0.025502 0.016082 0.025502 +P 4.39463 1.48721 1.48721 0.016082 0.025502 0.025502 +P 4.4441 4.4441 4.4441 0.011464 0.011464 0.011464 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39479877 stress="0.56825 0.01193 0.01193 0.01193 0.56825 0.01193 0.01193 0.01193 0.56825" pbc="T T T" +In 0.03765 8.80382 8.80382 -0.004238 0.004415 0.004415 +In 8.80382 0.03765 8.80382 0.004415 -0.004238 0.004415 +In 8.80382 8.80382 0.03765 0.004415 0.004415 -0.004238 +In 8.83489 8.83489 5.59552 -0.00729 -0.00729 -0.004484 +In 8.83489 5.59552 8.83489 -0.00729 -0.004484 -0.00729 +In 5.59552 8.83489 8.83489 -0.004484 -0.00729 -0.00729 +In -0.00281 -0.00281 -0.00281 -0.018642 -0.018642 -0.018642 +In 0.04401 0.04401 5.88556 -0.005731 -0.005731 -0.020663 +In 0.04401 5.88556 0.04401 -0.005731 -0.020663 -0.005731 +In 5.88556 0.04401 0.04401 -0.020663 -0.005731 -0.005731 +In 11.67816 5.84988 5.84988 0.00703 -0.003114 -0.003114 +In 5.84988 11.67816 5.84988 -0.003114 0.00703 -0.003114 +In 5.84988 5.84988 11.67816 -0.003114 -0.003114 0.00703 +In 5.92709 5.92709 5.92709 0.018838 0.018838 0.018838 +In 2.91237 0.04279 8.77682 -0.006277 -0.010337 0.010361 +In 2.91237 8.77682 0.04279 -0.006277 0.010361 -0.010337 +In 0.04279 2.91237 8.77682 -0.010337 -0.006277 0.010361 +In 0.04279 8.77682 2.91237 -0.010337 0.010361 -0.006277 +In 8.77682 2.91237 0.04279 0.010361 -0.006277 -0.010337 +In 8.77682 0.04279 2.91237 0.010361 -0.010337 -0.006277 +In 2.89812 8.78895 5.83413 -0.0092 0.000277 -0.008398 +In 2.89812 5.83413 8.78895 -0.0092 -0.008398 0.000277 +In 8.78895 2.89812 5.83413 0.000277 -0.0092 -0.008398 +In 5.83413 2.89812 8.78895 -0.008398 -0.0092 0.000277 +In 8.78895 5.83413 2.89812 0.000277 -0.008398 -0.0092 +In 5.83413 8.78895 2.89812 -0.008398 0.000277 -0.0092 +In 2.93043 2.93043 0.01004 0.013484 0.013484 0.022815 +In 2.93043 0.01004 2.93043 0.013484 0.022815 0.013484 +In 0.01004 2.93043 2.93043 0.022815 0.013484 0.013484 +In 2.95538 2.95538 5.85293 0.003628 0.003628 -0.015152 +In 2.95538 5.85293 2.95538 0.003628 -0.015152 0.003628 +In 5.85293 2.95538 2.95538 -0.015152 0.003628 0.003628 +P 8.10871 8.10871 8.10871 0.014729 0.014729 0.014729 +P 10.24678 10.24678 10.24678 -0.020269 -0.020269 -0.020269 +P 10.22133 7.37492 7.37492 0.017084 -0.003141 -0.003141 +P 7.37492 10.22133 7.37492 -0.003141 0.017084 -0.003141 +P 7.37492 7.37492 10.22133 -0.003141 -0.003141 0.017084 +P 1.48238 10.25894 7.32649 -0.004437 -0.003478 -0.001212 +P 1.48238 7.32649 10.25894 -0.004437 -0.001212 -0.003478 +P 10.25894 1.48238 7.32649 -0.003478 -0.004437 -0.001212 +P 10.25894 7.32649 1.48238 -0.003478 -0.001212 -0.004437 +P 7.32649 1.48238 10.25894 -0.001212 -0.004437 -0.003478 +P 7.32649 10.25894 1.48238 -0.001212 -0.003478 -0.004437 +P 10.33847 10.33847 4.32133 0.001646 0.001646 0.010061 +P 10.33847 4.32133 10.33847 0.001646 0.010061 0.001646 +P 4.32133 10.33847 10.33847 0.010061 0.001646 0.001646 +P 7.31236 7.31236 4.32419 -0.002187 -0.002187 -0.001917 +P 7.31236 4.32419 7.31236 -0.002187 -0.001917 -0.002187 +P 4.32419 7.31236 7.31236 -0.001917 -0.002187 -0.002187 +P 1.46671 1.46671 10.26425 0.010724 0.010724 0.011239 +P 1.46671 10.26425 1.46671 0.010724 0.011239 0.010724 +P 10.26425 1.46671 1.46671 0.011239 0.010724 0.010724 +P 1.45376 7.30627 4.39635 -0.002627 0.004423 -0.011222 +P 1.45376 4.39635 7.30627 -0.002627 -0.011222 0.004423 +P 7.30627 1.45376 4.39635 0.004423 -0.002627 -0.011222 +P 4.39635 1.45376 7.30627 -0.011222 -0.002627 0.004423 +P 7.30627 4.39635 1.45376 0.004423 -0.011222 -0.002627 +P 4.39635 7.30627 1.45376 -0.011222 0.004423 -0.002627 +P 10.2328 4.38107 4.38107 -0.006168 0.006913 0.006913 +P 4.38107 10.2328 4.38107 0.006913 -0.006168 0.006913 +P 4.38107 4.38107 10.2328 0.006913 0.006913 -0.006168 +P 1.48922 1.48922 4.39598 0.008447 0.008447 0.006458 +P 1.48922 4.39598 1.48922 0.008447 0.006458 0.008447 +P 4.39598 1.48922 1.48922 0.006458 0.008447 0.008447 +P 4.44473 4.44473 4.44473 0.011945 0.011945 0.011945 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39546133 stress="0.54187 0.03787 0.03787 0.03787 0.54187 0.03787 0.03787 0.03787 0.54187" pbc="T T T" +In 0.03667 8.8044 8.8044 0.001605 -0.005982 -0.005982 +In 8.8044 0.03667 8.8044 -0.005982 0.001605 -0.005982 +In 8.8044 8.8044 0.03667 -0.005982 -0.005982 0.001605 +In 8.83491 8.83491 5.59653 -0.013192 -0.013192 -0.001818 +In 8.83491 5.59653 8.83491 -0.013192 -0.001818 -0.013192 +In 5.59653 8.83491 8.83491 -0.001818 -0.013192 -0.013192 +In -0.00452 -0.00452 -0.00452 -0.011501 -0.011501 -0.011501 +In 0.04373 0.04373 5.88376 -0.000471 -0.000471 -0.000488 +In 0.04373 5.88376 0.04373 -0.000471 -0.000488 -0.000471 +In 5.88376 0.04373 0.04373 -0.000488 -0.000471 -0.000471 +In 11.6781 5.85061 5.85061 0.014232 -0.007972 -0.007972 +In 5.85061 11.6781 5.85061 -0.007972 0.014232 -0.007972 +In 5.85061 5.85061 11.6781 -0.007972 -0.007972 0.014232 +In 5.92683 5.92683 5.92683 0.029919 0.029919 0.029919 +In 2.91215 0.04241 8.7781 -0.011076 -0.008708 -0.003016 +In 2.91215 8.7781 0.04241 -0.011076 -0.003016 -0.008708 +In 0.04241 2.91215 8.7781 -0.008708 -0.011076 -0.003016 +In 0.04241 8.7781 2.91215 -0.008708 -0.003016 -0.011076 +In 8.7781 2.91215 0.04241 -0.003016 -0.011076 -0.008708 +In 8.7781 0.04241 2.91215 -0.003016 -0.008708 -0.011076 +In 2.89693 8.7895 5.83299 -0.004173 -0.011016 -0.001329 +In 2.89693 5.83299 8.7895 -0.004173 -0.001329 -0.011016 +In 8.7895 2.89693 5.83299 -0.011016 -0.004173 -0.001329 +In 5.83299 2.89693 8.7895 -0.001329 -0.004173 -0.011016 +In 8.7895 5.83299 2.89693 -0.011016 -0.001329 -0.004173 +In 5.83299 8.7895 2.89693 -0.001329 -0.011016 -0.004173 +In 2.93097 2.93097 0.01224 0.019896 0.019896 0.00692 +In 2.93097 0.01224 2.93097 0.019896 0.00692 0.019896 +In 0.01224 2.93097 2.93097 0.00692 0.019896 0.019896 +In 2.95612 2.95612 5.85065 0.005203 0.005203 0.007702 +In 2.95612 5.85065 2.95612 0.005203 0.007702 0.005203 +In 5.85065 2.95612 2.95612 0.007702 0.005203 0.005203 +P 8.10942 8.10942 8.10942 0.01493 0.01493 0.01493 +P 10.24517 10.24517 10.24517 -0.010894 -0.010894 -0.010894 +P 10.22356 7.3742 7.3742 0.003784 0.004162 0.004162 +P 7.3742 10.22356 7.3742 0.004162 0.003784 0.004162 +P 7.3742 7.3742 10.22356 0.004162 0.004162 0.003784 +P 1.48151 10.25762 7.32684 -0.002468 0.015625 -0.004117 +P 1.48151 7.32684 10.25762 -0.002468 -0.004117 0.015625 +P 10.25762 1.48151 7.32684 0.015625 -0.002468 -0.004117 +P 10.25762 7.32684 1.48151 0.015625 -0.004117 -0.002468 +P 7.32684 1.48151 10.25762 -0.004117 -0.002468 0.015625 +P 7.32684 10.25762 1.48151 -0.004117 0.015625 -0.002468 +P 10.33814 10.33814 4.32193 0.001594 0.001594 0.006116 +P 10.33814 4.32193 10.33814 0.001594 0.006116 0.001594 +P 4.32193 10.33814 10.33814 0.006116 0.001594 0.001594 +P 7.31301 7.31301 4.32364 -0.008047 -0.008047 -0.004992 +P 7.31301 4.32364 7.31301 -0.008047 -0.004992 -0.008047 +P 4.32364 7.31301 7.31301 -0.004992 -0.008047 -0.008047 +P 1.4671 1.4671 10.26567 0.008623 0.008623 0.011159 +P 1.4671 10.26567 1.4671 0.008623 0.011159 0.008623 +P 10.26567 1.4671 1.4671 0.011159 0.008623 0.008623 +P 1.45359 7.3053 4.39524 -0.00296 0.010258 -0.010953 +P 1.45359 4.39524 7.3053 -0.00296 -0.010953 0.010258 +P 7.3053 1.45359 4.39524 0.010258 -0.00296 -0.010953 +P 4.39524 1.45359 7.3053 -0.010953 -0.00296 0.010258 +P 7.3053 4.39524 1.45359 0.010258 -0.010953 -0.00296 +P 4.39524 7.3053 1.45359 -0.010953 0.010258 -0.00296 +P 10.23227 4.38238 4.38238 0.006995 -0.006933 -0.006933 +P 4.38238 10.23227 4.38238 -0.006933 0.006995 -0.006933 +P 4.38238 4.38238 10.23227 -0.006933 -0.006933 0.006995 +P 1.49082 1.49082 4.39705 -0.005315 -0.005315 -0.001309 +P 1.49082 4.39705 1.49082 -0.005315 -0.001309 -0.005315 +P 4.39705 1.49082 1.49082 -0.001309 -0.005315 -0.005315 +P 4.44523 4.44523 4.44523 0.012371 0.012371 0.012371 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39647779 stress="0.53714 0.087 0.087 0.087 0.53714 0.087 0.087 0.087 0.53714" pbc="T T T" +In 0.03638 8.80419 8.80419 0.009841 -0.00578 -0.00578 +In 8.80419 0.03638 8.80419 -0.00578 0.009841 -0.00578 +In 8.80419 8.80419 0.03638 -0.00578 -0.00578 0.009841 +In 8.83393 8.83393 5.59681 -0.006836 -0.006836 -0.001372 +In 8.83393 5.59681 8.83393 -0.006836 -0.001372 -0.006836 +In 5.59681 8.83393 8.83393 -0.001372 -0.006836 -0.006836 +In -0.00609 -0.00609 -0.00609 -0.00294 -0.00294 -0.00294 +In 0.04358 0.04358 5.88298 0.001967 0.001967 0.002742 +In 0.04358 5.88298 0.04358 0.001967 0.002742 0.001967 +In 5.88298 0.04358 0.04358 0.002742 0.001967 0.001967 +In 11.67914 5.85031 5.85031 0.013519 -0.006488 -0.006488 +In 5.85031 11.67914 5.85031 -0.006488 0.013519 -0.006488 +In 5.85031 5.85031 11.67914 -0.006488 -0.006488 0.013519 +In 5.92896 5.92896 5.92896 0.021057 0.021057 0.021057 +In 2.91123 0.0416 8.7784 -0.01 -0.002169 0.003738 +In 2.91123 8.7784 0.0416 -0.01 0.003738 -0.002169 +In 0.0416 2.91123 8.7784 -0.002169 -0.01 0.003738 +In 0.0416 8.7784 2.91123 -0.002169 0.003738 -0.01 +In 8.7784 2.91123 0.0416 0.003738 -0.01 -0.002169 +In 8.7784 0.0416 2.91123 0.003738 -0.002169 -0.01 +In 2.89613 8.7889 5.83242 -0.003284 -0.003408 -0.000226 +In 2.89613 5.83242 8.7889 -0.003284 -0.000226 -0.003408 +In 8.7889 2.89613 5.83242 -0.003408 -0.003284 -0.000226 +In 5.83242 2.89613 8.7889 -0.000226 -0.003284 -0.003408 +In 8.7889 5.83242 2.89613 -0.003408 -0.000226 -0.003284 +In 5.83242 8.7889 2.89613 -0.000226 -0.003408 -0.003284 +In 2.93269 2.93269 0.01366 0.009366 0.009366 0.002063 +In 2.93269 0.01366 2.93269 0.009366 0.002063 0.009366 +In 0.01366 2.93269 2.93269 0.002063 0.009366 0.009366 +In 2.95681 2.95681 5.85029 0.00312 0.00312 0.009645 +In 2.95681 5.85029 2.95681 0.00312 0.009645 0.00312 +In 5.85029 2.95681 2.95681 0.009645 0.00312 0.00312 +P 8.11083 8.11083 8.11083 0.013481 0.013481 0.013481 +P 10.24368 10.24368 10.24368 -0.005383 -0.005383 -0.005383 +P 10.22476 7.37421 7.37421 -0.002268 -0.00256 -0.00256 +P 7.37421 10.22476 7.37421 -0.00256 -0.002268 -0.00256 +P 7.37421 7.37421 10.22476 -0.00256 -0.00256 -0.002268 +P 1.48096 10.25824 7.32668 -0.000743 0.005775 -0.005772 +P 1.48096 7.32668 10.25824 -0.000743 -0.005772 0.005775 +P 10.25824 1.48096 7.32668 0.005775 -0.000743 -0.005772 +P 10.25824 7.32668 1.48096 0.005775 -0.005772 -0.000743 +P 7.32668 1.48096 10.25824 -0.005772 -0.000743 0.005775 +P 7.32668 10.25824 1.48096 -0.005772 0.005775 -0.000743 +P 10.33812 10.33812 4.32264 -0.006487 -0.006487 0.001641 +P 10.33812 4.32264 10.33812 -0.006487 0.001641 -0.006487 +P 4.32264 10.33812 10.33812 0.001641 -0.006487 -0.006487 +P 7.31268 7.31268 4.32304 -0.0055 -0.0055 -0.007384 +P 7.31268 4.32304 7.31268 -0.0055 -0.007384 -0.0055 +P 4.32304 7.31268 7.31268 -0.007384 -0.0055 -0.0055 +P 1.46791 1.46791 10.26711 0.00509 0.00509 0.008764 +P 1.46791 10.26711 1.46791 0.00509 0.008764 0.00509 +P 10.26711 1.46791 1.46791 0.008764 0.00509 0.00509 +P 1.4533 7.30567 4.39395 -0.004048 0.006722 -0.007098 +P 1.4533 4.39395 7.30567 -0.004048 -0.007098 0.006722 +P 7.30567 1.4533 4.39395 0.006722 -0.004048 -0.007098 +P 4.39395 1.4533 7.30567 -0.007098 -0.004048 0.006722 +P 7.30567 4.39395 1.4533 0.006722 -0.007098 -0.004048 +P 4.39395 7.30567 1.4533 -0.007098 0.006722 -0.004048 +P 10.23258 4.3824 4.3824 -0.001022 -0.002271 -0.002271 +P 4.3824 10.23258 4.3824 -0.002271 -0.001022 -0.002271 +P 4.3824 4.3824 10.23258 -0.002271 -0.002271 -0.001022 +P 1.49108 1.49108 4.39739 -0.002875 -0.002875 0.002296 +P 1.49108 4.39739 1.49108 -0.002875 0.002296 -0.002875 +P 4.39739 1.49108 1.49108 0.002296 -0.002875 -0.002875 +P 4.44637 4.44637 4.44637 0.014859 0.014859 0.014859 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39704488 stress="0.53343 0.15774 0.15774 0.15774 0.53343 0.15774 0.15774 0.15774 0.53343" pbc="T T T" +In 0.03596 8.80388 8.80388 0.021941 -0.005561 -0.005561 +In 8.80388 0.03596 8.80388 -0.005561 0.021941 -0.005561 +In 8.80388 8.80388 0.03596 -0.005561 -0.005561 0.021941 +In 8.83248 8.83248 5.59723 0.002501 0.002501 -0.00064 +In 8.83248 5.59723 8.83248 0.002501 -0.00064 0.002501 +In 5.59723 8.83248 8.83248 -0.00064 0.002501 0.002501 +In -0.00841 -0.00841 -0.00841 0.009652 0.009652 0.009652 +In 0.04336 0.04336 5.88182 0.005574 0.005574 0.007327 +In 0.04336 5.88182 0.04336 0.005574 0.007327 0.005574 +In 5.88182 0.04336 0.04336 0.007327 0.005574 0.005574 +In 11.68068 5.84987 5.84987 0.012613 -0.004342 -0.004342 +In 5.84987 11.68068 5.84987 -0.004342 0.012613 -0.004342 +In 5.84987 5.84987 11.68068 -0.004342 -0.004342 0.012613 +In 5.93211 5.93211 5.93211 0.008403 0.008403 0.008403 +In 2.90987 0.04041 8.77884 -0.008593 0.007281 0.013798 +In 2.90987 8.77884 0.04041 -0.008593 0.013798 0.007281 +In 0.04041 2.90987 8.77884 0.007281 -0.008593 0.013798 +In 0.04041 8.77884 2.90987 0.007281 0.013798 -0.008593 +In 8.77884 2.90987 0.04041 0.013798 -0.008593 0.007281 +In 8.77884 0.04041 2.90987 0.013798 0.007281 -0.008593 +In 2.89494 8.78802 5.83158 -0.002129 0.007595 0.001325 +In 2.89494 5.83158 8.78802 -0.002129 0.001325 0.007595 +In 8.78802 2.89494 5.83158 0.007595 -0.002129 0.001325 +In 5.83158 2.89494 8.78802 0.001325 -0.002129 0.007595 +In 8.78802 5.83158 2.89494 0.007595 0.001325 -0.002129 +In 5.83158 8.78802 2.89494 0.001325 0.007595 -0.002129 +In 2.93523 2.93523 0.01577 -0.005969 -0.005969 -0.00495 +In 2.93523 0.01577 2.93523 -0.005969 -0.00495 -0.005969 +In 0.01577 2.93523 2.93523 -0.00495 -0.005969 -0.005969 +In 2.95784 2.95784 5.84975 0.000222 0.000222 0.012587 +In 2.95784 5.84975 2.95784 0.000222 0.012587 0.000222 +In 5.84975 2.95784 2.95784 0.012587 0.000222 0.000222 +P 8.11291 8.11291 8.11291 0.011323 0.011323 0.011323 +P 10.24149 10.24149 10.24149 0.002747 0.002747 0.002747 +P 10.22654 7.37423 7.37423 -0.011224 -0.012448 -0.012448 +P 7.37423 10.22654 7.37423 -0.012448 -0.011224 -0.012448 +P 7.37423 7.37423 10.22654 -0.012448 -0.012448 -0.011224 +P 1.48015 10.25916 7.32644 0.001801 -0.00868 -0.008157 +P 1.48015 7.32644 10.25916 0.001801 -0.008157 -0.00868 +P 10.25916 1.48015 7.32644 -0.00868 0.001801 -0.008157 +P 10.25916 7.32644 1.48015 -0.00868 -0.008157 0.001801 +P 7.32644 1.48015 10.25916 -0.008157 0.001801 -0.00868 +P 7.32644 10.25916 1.48015 -0.008157 -0.00868 0.001801 +P 10.33809 10.33809 4.32369 -0.018342 -0.018342 -0.005024 +P 10.33809 4.32369 10.33809 -0.018342 -0.005024 -0.018342 +P 4.32369 10.33809 10.33809 -0.005024 -0.018342 -0.018342 +P 7.31219 7.31219 4.32215 -0.001754 -0.001754 -0.010795 +P 7.31219 4.32215 7.31219 -0.001754 -0.010795 -0.001754 +P 4.32215 7.31219 7.31219 -0.010795 -0.001754 -0.001754 +P 1.4691 1.4691 10.26921 -0.000233 -0.000233 0.005106 +P 1.4691 10.26921 1.4691 -0.000233 0.005106 -0.000233 +P 10.26921 1.4691 1.4691 0.005106 -0.000233 -0.000233 +P 1.45287 7.30621 4.39206 -0.005582 0.001509 -0.001353 +P 1.45287 4.39206 7.30621 -0.005582 -0.001353 0.001509 +P 7.30621 1.45287 4.39206 0.001509 -0.005582 -0.001353 +P 4.39206 1.45287 7.30621 -0.001353 -0.005582 0.001509 +P 7.30621 4.39206 1.45287 0.001509 -0.001353 -0.005582 +P 4.39206 7.30621 1.45287 -0.001353 0.001509 -0.005582 +P 10.23303 4.38242 4.38242 -0.012738 0.004603 0.004603 +P 4.38242 10.23303 4.38242 0.004603 -0.012738 0.004603 +P 4.38242 4.38242 10.23303 0.004603 0.004603 -0.012738 +P 1.49147 1.49147 4.3979 0.000757 0.000757 0.007607 +P 1.49147 4.3979 1.49147 0.000757 0.007607 0.000757 +P 4.3979 1.49147 1.49147 0.007607 0.000757 0.000757 +P 4.44805 4.44805 4.44805 0.018423 0.018423 0.018423 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73707075 stress="-1.89415 1.25554 1.25554 1.25554 -1.89415 1.25554 1.25554 1.25554 -1.89415" pbc="T T T" +In 11.19544 8.19227 8.19227 -0.07054 0.017338 0.017338 +In 8.19227 11.19544 8.19227 0.017338 -0.07054 0.017338 +In 8.19227 8.19227 11.19544 0.017338 0.017338 -0.07054 +In 8.20407 8.20407 5.29252 -0.016421 -0.016421 0.040801 +In 8.20407 5.29252 8.20407 -0.016421 0.040801 -0.016421 +In 5.29252 8.20407 8.20407 0.040801 -0.016421 -0.016421 +In 11.34071 11.34071 11.34071 0.01086 0.01086 0.01086 +In 11.11911 11.11911 5.24687 0.016819 0.016819 0.024133 +In 11.11911 5.24687 11.11911 0.016819 0.024133 0.016819 +In 5.24687 11.11911 11.11911 0.024133 0.016819 0.016819 +In 11.11433 5.18454 5.18454 0.020807 0.043202 0.043202 +In 5.18454 11.11433 5.18454 0.043202 0.020807 0.043202 +In 5.18454 5.18454 11.11433 0.043202 0.043202 0.020807 +In 5.26968 5.26968 5.26968 -0.015333 -0.015333 -0.015333 +In 2.3576 11.12304 8.20039 -0.055106 0.060826 -0.03134 +In 2.3576 8.20039 11.12304 -0.055106 -0.03134 0.060826 +In 11.12304 2.3576 8.20039 0.060826 -0.055106 -0.03134 +In 11.12304 8.20039 2.3576 0.060826 -0.03134 -0.055106 +In 8.20039 2.3576 11.12304 -0.03134 -0.055106 0.060826 +In 8.20039 11.12304 2.3576 -0.03134 0.060826 -0.055106 +In 2.3313 8.17976 5.25875 -0.032137 -0.060064 0.064774 +In 2.3313 5.25875 8.17976 -0.032137 0.064774 -0.060064 +In 8.17976 2.3313 5.25875 -0.060064 -0.032137 0.064774 +In 5.25875 2.3313 8.17976 0.064774 -0.032137 -0.060064 +In 8.17976 5.25875 2.3313 -0.060064 0.064774 -0.032137 +In 5.25875 8.17976 2.3313 0.064774 -0.060064 -0.032137 +In 2.39021 2.39021 11.13602 -0.386449 -0.386449 0.274356 +In 2.39021 11.13602 2.39021 -0.386449 0.274356 -0.386449 +In 11.13602 2.39021 2.39021 0.274356 -0.386449 -0.386449 +In 2.34192 2.34192 5.26749 0.001013 0.001013 -0.046492 +In 2.34192 5.26749 2.34192 0.001013 -0.046492 0.001013 +In 5.26749 2.34192 2.34192 -0.046492 0.001013 0.001013 +P 8.58072 8.58072 8.58072 0.036838 0.036838 0.036838 +P 9.88956 9.88956 9.88956 -0.048012 -0.048012 -0.048012 +P 9.72827 6.66564 6.66564 -0.024437 0.015007 0.015007 +P 6.66564 9.72827 6.66564 0.015007 -0.024437 0.015007 +P 6.66564 6.66564 9.72827 0.015007 0.015007 -0.024437 +P 0.88927 9.68321 6.71935 -0.000938 -0.011222 -0.017998 +P 0.88927 6.71935 9.68321 -0.000938 -0.017998 -0.011222 +P 9.68321 0.88927 6.71935 -0.011222 -0.000938 -0.017998 +P 9.68321 6.71935 0.88927 -0.011222 -0.017998 -0.000938 +P 6.71935 0.88927 9.68321 -0.017998 -0.000938 -0.011222 +P 6.71935 9.68321 0.88927 -0.017998 -0.011222 -0.000938 +P 9.65475 9.65475 3.79956 0.00379 0.00379 0.084283 +P 9.65475 3.79956 9.65475 0.00379 0.084283 0.00379 +P 3.79956 9.65475 9.65475 0.084283 0.00379 0.00379 +P 6.73724 6.73724 3.81398 0.004621 0.004621 -0.043861 +P 6.73724 3.81398 6.73724 0.004621 -0.043861 0.004621 +P 3.81398 6.73724 6.73724 -0.043861 0.004621 0.004621 +P 0.94189 0.94189 9.65257 -0.06289 -0.06289 0.006418 +P 0.94189 9.65257 0.94189 -0.06289 0.006418 -0.06289 +P 9.65257 0.94189 0.94189 0.006418 -0.06289 -0.06289 +P 0.87911 6.71122 3.78938 -0.071226 0.014109 0.091505 +P 0.87911 3.78938 6.71122 -0.071226 0.091505 0.014109 +P 6.71122 0.87911 3.78938 0.014109 -0.071226 0.091505 +P 3.78938 0.87911 6.71122 0.091505 -0.071226 0.014109 +P 6.71122 3.78938 0.87911 0.014109 0.091505 -0.071226 +P 3.78938 6.71122 0.87911 0.091505 0.014109 -0.071226 +P 9.63641 3.74631 3.74631 -0.323883 0.378143 0.378143 +P 3.74631 9.63641 3.74631 0.378143 -0.323883 0.378143 +P 3.74631 3.74631 9.63641 0.378143 0.378143 -0.323883 +P 0.8813 0.8813 3.79976 0.031138 0.031138 0.080797 +P 0.8813 3.79976 0.8813 0.031138 0.080797 0.031138 +P 3.79976 0.8813 0.8813 0.080797 0.031138 0.031138 +P 3.8053 3.8053 3.8053 0.000278 0.000278 0.000278 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82539387 stress="-2.0164 1.85726 1.85726 1.85726 -2.0164 1.85726 1.85726 1.85726 -2.0164" pbc="T T T" +In 11.18664 8.1988 8.1988 0.003124 0.006096 0.006096 +In 8.1988 11.18664 8.1988 0.006096 0.003124 0.006096 +In 8.1988 8.1988 11.18664 0.006096 0.006096 0.003124 +In 8.20102 8.20102 5.29506 -0.000296 -0.000296 8.0e-5 +In 8.20102 5.29506 8.20102 -0.000296 8.0e-5 -0.000296 +In 5.29506 8.20102 8.20102 8.0e-5 -0.000296 -0.000296 +In 11.32946 11.32946 11.32946 0.005223 0.005223 0.005223 +In 11.12157 11.12157 5.25332 0.010293 0.010293 -0.007003 +In 11.12157 5.25332 11.12157 0.010293 -0.007003 0.010293 +In 5.25332 11.12157 11.12157 -0.007003 0.010293 0.010293 +In 11.10646 5.19779 5.19779 -0.00107 0.002555 0.002555 +In 5.19779 11.10646 5.19779 0.002555 -0.00107 0.002555 +In 5.19779 5.19779 11.10646 0.002555 0.002555 -0.00107 +In 5.26834 5.26834 5.26834 0.001483 0.001483 0.001483 +In 2.35765 11.12177 8.19385 0.003621 0.002288 0.000717 +In 2.35765 8.19385 11.12177 0.003621 0.000717 0.002288 +In 11.12177 2.35765 8.19385 0.002288 0.003621 0.000717 +In 11.12177 8.19385 2.35765 0.002288 0.000717 0.003621 +In 8.19385 2.35765 11.12177 0.000717 0.003621 0.002288 +In 8.19385 11.12177 2.35765 0.000717 0.002288 0.003621 +In 2.32957 8.17278 5.27149 -0.003577 -0.003531 -0.003458 +In 2.32957 5.27149 8.17278 -0.003577 -0.003458 -0.003531 +In 8.17278 2.32957 5.27149 -0.003531 -0.003577 -0.003458 +In 5.27149 2.32957 8.17278 -0.003458 -0.003577 -0.003531 +In 8.17278 5.27149 2.32957 -0.003531 -0.003458 -0.003577 +In 5.27149 8.17278 2.32957 -0.003458 -0.003531 -0.003577 +In 2.36127 2.36127 11.13494 -0.001968 -0.001968 0.001566 +In 2.36127 11.13494 2.36127 -0.001968 0.001566 -0.001968 +In 11.13494 2.36127 2.36127 0.001566 -0.001968 -0.001968 +In 2.34852 2.34852 5.27533 -0.003396 -0.003396 0.000413 +In 2.34852 5.27533 2.34852 -0.003396 0.000413 -0.003396 +In 5.27533 2.34852 2.34852 0.000413 -0.003396 -0.003396 +P 8.57675 8.57675 8.57675 -0.007256 -0.007256 -0.007256 +P 9.88298 9.88298 9.88298 -0.023578 -0.023578 -0.023578 +P 9.72123 6.67584 6.67584 0.003635 0.000415 0.000415 +P 6.67584 9.72123 6.67584 0.000415 0.003635 0.000415 +P 6.67584 6.67584 9.72123 0.000415 0.000415 0.003635 +P 0.88623 9.67907 6.72184 0.002754 0.005925 -0.006422 +P 0.88623 6.72184 9.67907 0.002754 -0.006422 0.005925 +P 9.67907 0.88623 6.72184 0.005925 0.002754 -0.006422 +P 9.67907 6.72184 0.88623 0.005925 -0.006422 0.002754 +P 6.72184 0.88623 9.67907 -0.006422 0.002754 0.005925 +P 6.72184 9.67907 0.88623 -0.006422 0.005925 0.002754 +P 9.65531 9.65531 3.80908 0.007485 0.007485 0.001513 +P 9.65531 3.80908 9.65531 0.007485 0.001513 0.007485 +P 3.80908 9.65531 9.65531 0.001513 0.007485 0.007485 +P 6.7371 6.7371 3.81403 0.002312 0.002312 -0.000551 +P 6.7371 3.81403 6.7371 0.002312 -0.000551 0.002312 +P 3.81403 6.7371 6.7371 -0.000551 0.002312 0.002312 +P 0.92373 0.92373 9.64207 -0.004864 -0.004864 -0.001913 +P 0.92373 9.64207 0.92373 -0.004864 -0.001913 -0.004864 +P 9.64207 0.92373 0.92373 -0.001913 -0.004864 -0.004864 +P 0.87144 6.71371 3.80294 0.003015 -0.005043 0.003499 +P 0.87144 3.80294 6.71371 0.003015 0.003499 -0.005043 +P 6.71371 0.87144 3.80294 -0.005043 0.003015 0.003499 +P 3.80294 0.87144 6.71371 0.003499 0.003015 -0.005043 +P 6.71371 3.80294 0.87144 -0.005043 0.003499 0.003015 +P 3.80294 6.71371 0.87144 0.003499 -0.005043 0.003015 +P 9.61602 3.77135 3.77135 0.008714 -0.005454 -0.005454 +P 3.77135 9.61602 3.77135 -0.005454 0.008714 -0.005454 +P 3.77135 3.77135 9.61602 -0.005454 -0.005454 0.008714 +P 0.88648 0.88648 3.81112 -0.000745 -0.000745 -0.005005 +P 0.88648 3.81112 0.88648 -0.000745 -0.005005 -0.000745 +P 3.81112 0.88648 0.88648 -0.005005 -0.000745 -0.000745 +P 3.80737 3.80737 3.80737 -0.003814 -0.003814 -0.003814 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82556106 stress="-2.00683 1.85787 1.85787 1.85787 -2.00683 1.85787 1.85787 1.85787 -2.00683" pbc="T T T" +In 11.18634 8.19981 8.19981 0.015534 0.00368 0.00368 +In 8.19981 11.18634 8.19981 0.00368 0.015534 0.00368 +In 8.19981 8.19981 11.18634 0.00368 0.00368 0.015534 +In 8.20102 8.20102 5.29455 0.000538 0.000538 0.002155 +In 8.20102 5.29455 8.20102 0.000538 0.002155 0.000538 +In 5.29455 8.20102 8.20102 0.002155 0.000538 0.000538 +In 11.32893 11.32893 11.32893 -0.000739 -0.000739 -0.000739 +In 11.12278 11.12278 5.253 0.00865 0.00865 -0.006813 +In 11.12278 5.253 11.12278 0.00865 -0.006813 0.00865 +In 5.253 11.12278 11.12278 -0.006813 0.00865 0.00865 +In 11.10466 5.19855 5.19855 0.00416 0.000991 0.000991 +In 5.19855 11.10466 5.19855 0.000991 0.00416 0.000991 +In 5.19855 5.19855 11.10466 0.000991 0.000991 0.00416 +In 5.26856 5.26856 5.26856 -0.000863 -0.000863 -0.000863 +In 2.35842 11.12092 8.19315 0.004149 0.006067 0.004232 +In 2.35842 8.19315 11.12092 0.004149 0.004232 0.006067 +In 11.12092 2.35842 8.19315 0.006067 0.004149 0.004232 +In 11.12092 8.19315 2.35842 0.006067 0.004232 0.004149 +In 8.19315 2.35842 11.12092 0.004232 0.004149 0.006067 +In 8.19315 11.12092 2.35842 0.004232 0.006067 0.004149 +In 2.33024 8.17305 5.27239 -0.009804 -0.004099 -0.013622 +In 2.33024 5.27239 8.17305 -0.009804 -0.013622 -0.004099 +In 8.17305 2.33024 5.27239 -0.004099 -0.009804 -0.013622 +In 5.27239 2.33024 8.17305 -0.013622 -0.009804 -0.004099 +In 8.17305 5.27239 2.33024 -0.004099 -0.013622 -0.009804 +In 5.27239 8.17305 2.33024 -0.013622 -0.004099 -0.009804 +In 2.35995 2.35995 11.13353 0.004297 0.004297 0.007085 +In 2.35995 11.13353 2.35995 0.004297 0.007085 0.004297 +In 11.13353 2.35995 2.35995 0.007085 0.004297 0.004297 +In 2.34832 2.34832 5.27584 -0.000337 -0.000337 0.004403 +In 2.34832 5.27584 2.34832 -0.000337 0.004403 -0.000337 +In 5.27584 2.34832 2.34832 0.004403 -0.000337 -0.000337 +P 8.57453 8.57453 8.57453 -0.014838 -0.014838 -0.014838 +P 9.88036 9.88036 9.88036 -0.002761 -0.002761 -0.002761 +P 9.72098 6.67745 6.67745 0.001385 -0.004645 -0.004645 +P 6.67745 9.72098 6.67745 -0.004645 0.001385 -0.004645 +P 6.67745 6.67745 9.72098 -0.004645 -0.004645 0.001385 +P 0.88659 9.67926 6.72146 -0.001743 0.00443 -0.00237 +P 0.88659 6.72146 9.67926 -0.001743 -0.00237 0.00443 +P 9.67926 0.88659 6.72146 0.00443 -0.001743 -0.00237 +P 9.67926 6.72146 0.88659 0.00443 -0.00237 -0.001743 +P 6.72146 0.88659 9.67926 -0.00237 -0.001743 0.00443 +P 6.72146 9.67926 0.88659 -0.00237 0.00443 -0.001743 +P 9.65584 9.65584 3.81 0.006946 0.006946 -0.002021 +P 9.65584 3.81 9.65584 0.006946 -0.002021 0.006946 +P 3.81 9.65584 9.65584 -0.002021 0.006946 0.006946 +P 6.73713 6.73713 3.81349 0.003042 0.003042 0.010483 +P 6.73713 3.81349 6.73713 0.003042 0.010483 0.003042 +P 3.81349 6.73713 6.73713 0.010483 0.003042 0.003042 +P 0.92343 0.92343 9.6404 -0.01289 -0.01289 0.001147 +P 0.92343 9.6404 0.92343 -0.01289 0.001147 -0.01289 +P 9.6404 0.92343 0.92343 0.001147 -0.01289 -0.01289 +P 0.87065 6.71409 3.80421 0.010826 -0.008881 -0.000872 +P 0.87065 3.80421 6.71409 0.010826 -0.000872 -0.008881 +P 6.71409 0.87065 3.80421 -0.008881 0.010826 -0.000872 +P 3.80421 0.87065 6.71409 -0.000872 0.010826 -0.008881 +P 6.71409 3.80421 0.87065 -0.008881 -0.000872 0.010826 +P 3.80421 6.71409 0.87065 -0.000872 -0.008881 0.010826 +P 9.616 3.77113 3.77113 0.008128 -0.00479 -0.00479 +P 3.77113 9.616 3.77113 -0.00479 0.008128 -0.00479 +P 3.77113 3.77113 9.616 -0.00479 -0.00479 0.008128 +P 0.887 0.887 3.8101 -0.002712 -0.002712 -0.0046 +P 0.887 3.8101 0.887 -0.002712 -0.0046 -0.002712 +P 3.8101 0.887 0.887 -0.0046 -0.002712 -0.002712 +P 3.8075 3.8075 3.8075 -0.00401 -0.00401 -0.00401 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82605338 stress="-2.02721 1.80156 1.80156 1.80156 -2.02721 1.80156 1.80156 1.80156 -2.02721" pbc="T T T" +In 11.18752 8.20095 8.20095 0.00897 0.001968 0.001968 +In 8.20095 11.18752 8.20095 0.001968 0.00897 0.001968 +In 8.20095 8.20095 11.18752 0.001968 0.001968 0.00897 +In 8.20106 8.20106 5.29435 0.00552 0.00552 0.001197 +In 8.20106 5.29435 8.20106 0.00552 0.001197 0.00552 +In 5.29435 8.20106 8.20106 0.001197 0.00552 0.00552 +In 11.32843 11.32843 11.32843 -0.009201 -0.009201 -0.009201 +In 11.12454 11.12454 5.25212 0.002555 0.002555 -0.00132 +In 11.12454 5.25212 11.12454 0.002555 -0.00132 0.002555 +In 5.25212 11.12454 11.12454 -0.00132 0.002555 0.002555 +In 11.10361 5.19925 5.19925 0.004986 -0.003123 -0.003123 +In 5.19925 11.10361 5.19925 -0.003123 0.004986 -0.003123 +In 5.19925 5.19925 11.10361 -0.003123 -0.003123 0.004986 +In 5.26865 5.26865 5.26865 -0.003054 -0.003054 -0.003054 +In 2.35941 11.1208 8.19298 0.003488 0.006162 0.000681 +In 2.35941 8.19298 11.1208 0.003488 0.000681 0.006162 +In 11.1208 2.35941 8.19298 0.006162 0.003488 0.000681 +In 11.1208 8.19298 2.35941 0.006162 0.000681 0.003488 +In 8.19298 2.35941 11.1208 0.000681 0.003488 0.006162 +In 8.19298 11.1208 2.35941 0.000681 0.006162 0.003488 +In 2.32988 8.17288 5.27186 -0.002921 -0.000579 -0.007898 +In 2.32988 5.27186 8.17288 -0.002921 -0.007898 -0.000579 +In 8.17288 2.32988 5.27186 -0.000579 -0.002921 -0.007898 +In 5.27186 2.32988 8.17288 -0.007898 -0.002921 -0.000579 +In 8.17288 5.27186 2.32988 -0.000579 -0.007898 -0.002921 +In 5.27186 8.17288 2.32988 -0.007898 -0.000579 -0.002921 +In 2.35929 2.35929 11.13304 -0.001746 -0.001746 0.00211 +In 2.35929 11.13304 2.35929 -0.001746 0.00211 -0.001746 +In 11.13304 2.35929 2.35929 0.00211 -0.001746 -0.001746 +In 2.34814 2.34814 5.27665 0.000989 0.000989 -0.004563 +In 2.34814 5.27665 2.34814 0.000989 -0.004563 0.000989 +In 5.27665 2.34814 2.34814 -0.004563 0.000989 0.000989 +P 8.5714 8.5714 8.5714 -0.007934 -0.007934 -0.007934 +P 9.87801 9.87801 9.87801 0.000532 0.000532 0.000532 +P 9.72092 6.67831 6.67831 0.003507 -0.000763 -0.000763 +P 6.67831 9.72092 6.67831 -0.000763 0.003507 -0.000763 +P 6.67831 6.67831 9.72092 -0.000763 -0.000763 0.003507 +P 0.88672 9.67982 6.72094 0.002537 0.003086 -0.001189 +P 0.88672 6.72094 9.67982 0.002537 -0.001189 0.003086 +P 9.67982 0.88672 6.72094 0.003086 0.002537 -0.001189 +P 9.67982 6.72094 0.88672 0.003086 -0.001189 0.002537 +P 6.72094 0.88672 9.67982 -0.001189 0.002537 0.003086 +P 6.72094 9.67982 0.88672 -0.001189 0.003086 0.002537 +P 9.65689 9.65689 3.81056 0.002315 0.002315 0.0003 +P 9.65689 3.81056 9.65689 0.002315 0.0003 0.002315 +P 3.81056 9.65689 9.65689 0.0003 0.002315 0.002315 +P 6.73744 6.73744 3.81401 0.00093 0.00093 0.002315 +P 6.73744 3.81401 6.73744 0.00093 0.002315 0.00093 +P 3.81401 6.73744 6.73744 0.002315 0.00093 0.00093 +P 0.92201 0.92201 9.63916 -0.005156 -0.005156 0.006274 +P 0.92201 9.63916 0.92201 -0.005156 0.006274 -0.005156 +P 9.63916 0.92201 0.92201 0.006274 -0.005156 -0.005156 +P 0.87101 6.71357 3.80514 0.00386 -0.007137 -0.007826 +P 0.87101 3.80514 6.71357 0.00386 -0.007826 -0.007137 +P 6.71357 0.87101 3.80514 -0.007137 0.00386 -0.007826 +P 3.80514 0.87101 6.71357 -0.007826 0.00386 -0.007137 +P 6.71357 3.80514 0.87101 -0.007137 -0.007826 0.00386 +P 3.80514 6.71357 0.87101 -0.007826 -0.007137 0.00386 +P 9.61673 3.77052 3.77052 0.001891 -0.000532 -0.000532 +P 3.77052 9.61673 3.77052 -0.000532 0.001891 -0.000532 +P 3.77052 3.77052 9.61673 -0.000532 -0.000532 0.001891 +P 0.88716 0.88716 3.80886 0.00358 0.00358 -0.00142 +P 0.88716 3.80886 0.88716 0.00358 -0.00142 0.00358 +P 3.80886 0.88716 0.88716 -0.00142 0.00358 0.00358 +P 3.80723 3.80723 3.80723 -0.00219 -0.00219 -0.00219 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82611879 stress="-2.02584 1.77806 1.77806 1.77806 -2.02584 1.77806 1.77806 1.77806 -2.02584" pbc="T T T" +In 11.18805 8.20146 8.20146 0.005822 0.000661 0.000661 +In 8.20146 11.18805 8.20146 0.000661 0.005822 0.000661 +In 8.20146 8.20146 11.18805 0.000661 0.000661 0.005822 +In 8.20109 8.20109 5.29426 0.007709 0.007709 0.00096 +In 8.20109 5.29426 8.20109 0.007709 0.00096 0.007709 +In 5.29426 8.20109 8.20109 0.00096 0.007709 0.007709 +In 11.32822 11.32822 11.32822 -0.012704 -0.012704 -0.012704 +In 11.12532 11.12532 5.25173 -0.000747 -0.000747 0.001457 +In 11.12532 5.25173 11.12532 -0.000747 0.001457 -0.000747 +In 5.25173 11.12532 11.12532 0.001457 -0.000747 -0.000747 +In 11.10315 5.19956 5.19956 0.005807 -0.00523 -0.00523 +In 5.19956 11.10315 5.19956 -0.00523 0.005807 -0.00523 +In 5.19956 5.19956 11.10315 -0.00523 -0.00523 0.005807 +In 5.2687 5.2687 5.2687 -0.00406 -0.00406 -0.00406 +In 2.35985 11.12075 8.19291 0.002714 0.006366 -0.000718 +In 2.35985 8.19291 11.12075 0.002714 -0.000718 0.006366 +In 11.12075 2.35985 8.19291 0.006366 0.002714 -0.000718 +In 11.12075 8.19291 2.35985 0.006366 -0.000718 0.002714 +In 8.19291 2.35985 11.12075 -0.000718 0.002714 0.006366 +In 8.19291 11.12075 2.35985 -0.000718 0.006366 0.002714 +In 2.32972 8.17281 5.27163 0.000314 0.001044 -0.005163 +In 2.32972 5.27163 8.17281 0.000314 -0.005163 0.001044 +In 8.17281 2.32972 5.27163 0.001044 0.000314 -0.005163 +In 5.27163 2.32972 8.17281 -0.005163 0.000314 0.001044 +In 8.17281 5.27163 2.32972 0.001044 -0.005163 0.000314 +In 5.27163 8.17281 2.32972 -0.005163 0.001044 0.000314 +In 2.359 2.359 11.13283 -0.004127 -0.004127 8.1e-5 +In 2.359 11.13283 2.359 -0.004127 8.1e-5 -0.004127 +In 11.13283 2.359 2.359 8.1e-5 -0.004127 -0.004127 +In 2.34806 2.34806 5.277 0.00174 0.00174 -0.00897 +In 2.34806 5.277 2.34806 0.00174 -0.00897 0.00174 +In 5.277 2.34806 2.34806 -0.00897 0.00174 0.00174 +P 8.57001 8.57001 8.57001 -0.004841 -0.004841 -0.004841 +P 9.87696 9.87696 9.87696 0.001982 0.001982 0.001982 +P 9.72089 6.67869 6.67869 0.004436 0.000955 0.000955 +P 6.67869 9.72089 6.67869 0.000955 0.004436 0.000955 +P 6.67869 6.67869 9.72089 0.000955 0.000955 0.004436 +P 0.88678 9.68006 6.72071 0.004451 0.002515 -0.000633 +P 0.88678 6.72071 9.68006 0.004451 -0.000633 0.002515 +P 9.68006 0.88678 6.72071 0.002515 0.004451 -0.000633 +P 9.68006 6.72071 0.88678 0.002515 -0.000633 0.004451 +P 6.72071 0.88678 9.68006 -0.000633 0.004451 0.002515 +P 6.72071 9.68006 0.88678 -0.000633 0.002515 0.004451 +P 9.65736 9.65736 3.8108 0.000276 0.000276 0.001292 +P 9.65736 3.8108 9.65736 0.000276 0.001292 0.000276 +P 3.8108 9.65736 9.65736 0.001292 0.000276 0.000276 +P 6.73757 6.73757 3.81424 -5.0e-6 -5.0e-6 -0.001248 +P 6.73757 3.81424 6.73757 -5.0e-6 -0.001248 -5.0e-6 +P 3.81424 6.73757 6.73757 -0.001248 -5.0e-6 -5.0e-6 +P 0.92138 0.92138 9.63861 -0.001691 -0.001691 0.008616 +P 0.92138 9.63861 0.92138 -0.001691 0.008616 -0.001691 +P 9.63861 0.92138 0.92138 0.008616 -0.001691 -0.001691 +P 0.87117 6.71334 3.80556 0.000817 -0.006281 -0.01089 +P 0.87117 3.80556 6.71334 0.000817 -0.01089 -0.006281 +P 6.71334 0.87117 3.80556 -0.006281 0.000817 -0.01089 +P 3.80556 0.87117 6.71334 -0.01089 0.000817 -0.006281 +P 6.71334 3.80556 0.87117 -0.006281 -0.01089 0.000817 +P 3.80556 6.71334 0.87117 -0.01089 -0.006281 0.000817 +P 9.61706 3.77025 3.77025 -0.000863 0.001348 0.001348 +P 3.77025 9.61706 3.77025 0.001348 -0.000863 0.001348 +P 3.77025 3.77025 9.61706 0.001348 0.001348 -0.000863 +P 0.88724 0.88724 3.8083 0.00633 0.00633 5.8e-5 +P 0.88724 3.8083 0.88724 0.00633 5.8e-5 0.00633 +P 3.8083 0.88724 0.88724 5.8e-5 0.00633 0.00633 +P 3.80711 3.80711 3.80711 -0.001334 -0.001334 -0.001334 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82645227 stress="-2.03918 1.7571 1.7571 1.7571 -2.03918 1.7571 1.7571 1.7571 -2.03918" pbc="T T T" +In 11.18901 8.20189 8.20189 0.001683 0.000455 0.000455 +In 8.20189 11.18901 8.20189 0.000455 0.001683 0.000455 +In 8.20189 8.20189 11.18901 0.000455 0.000455 0.001683 +In 8.20187 8.20187 5.29429 0.00251 0.00251 0.001558 +In 8.20187 5.29429 8.20187 0.00251 0.001558 0.00251 +In 5.29429 8.20187 8.20187 0.001558 0.00251 0.00251 +In 11.32679 11.32679 11.32679 -0.007674 -0.007674 -0.007674 +In 11.12581 11.12581 5.2516 0.001123 0.001123 0.001717 +In 11.12581 5.2516 11.12581 0.001123 0.001717 0.001123 +In 5.2516 11.12581 11.12581 0.001717 0.001123 0.001123 +In 11.10339 5.19926 5.19926 0.003579 -0.002044 -0.002044 +In 5.19926 11.10339 5.19926 -0.002044 0.003579 -0.002044 +In 5.19926 5.19926 11.10339 -0.002044 -0.002044 0.003579 +In 5.26832 5.26832 5.26832 -0.000191 -0.000191 -0.000191 +In 2.36044 11.12134 8.19278 -0.001087 0.003199 0.001199 +In 2.36044 8.19278 11.12134 -0.001087 0.001199 0.003199 +In 11.12134 2.36044 8.19278 0.003199 -0.001087 0.001199 +In 11.12134 8.19278 2.36044 0.003199 0.001199 -0.001087 +In 8.19278 2.36044 11.12134 0.001199 -0.001087 0.003199 +In 8.19278 11.12134 2.36044 0.001199 0.003199 -0.001087 +In 2.32964 8.17286 5.27094 0.000452 -0.002451 -0.001547 +In 2.32964 5.27094 8.17286 0.000452 -0.001547 -0.002451 +In 8.17286 2.32964 5.27094 -0.002451 0.000452 -0.001547 +In 5.27094 2.32964 8.17286 -0.001547 0.000452 -0.002451 +In 8.17286 5.27094 2.32964 -0.002451 -0.001547 0.000452 +In 5.27094 8.17286 2.32964 -0.001547 -0.002451 0.000452 +In 2.35838 2.35838 11.13268 -0.001328 -0.001328 -9.8e-5 +In 2.35838 11.13268 2.35838 -0.001328 -9.8e-5 -0.001328 +In 11.13268 2.35838 2.35838 -9.8e-5 -0.001328 -0.001328 +In 2.34817 2.34817 5.27637 0.001393 0.001393 -0.008747 +In 2.34817 5.27637 2.34817 0.001393 -0.008747 0.001393 +In 5.27637 2.34817 2.34817 -0.008747 0.001393 0.001393 +P 8.56853 8.56853 8.56853 0.004342 0.004342 0.004342 +P 9.87641 9.87641 9.87641 -0.011821 -0.011821 -0.011821 +P 9.72131 6.67907 6.67907 0.007234 6.5e-5 6.5e-5 +P 6.67907 9.72131 6.67907 6.5e-5 0.007234 6.5e-5 +P 6.67907 6.67907 9.72131 6.5e-5 6.5e-5 0.007234 +P 0.88727 9.68049 6.72048 0.004762 0.000884 0.000119 +P 0.88727 6.72048 9.68049 0.004762 0.000119 0.000884 +P 9.68049 0.88727 6.72048 0.000884 0.004762 0.000119 +P 9.68049 6.72048 0.88727 0.000884 0.000119 0.004762 +P 6.72048 0.88727 9.68049 0.000119 0.004762 0.000884 +P 6.72048 9.68049 0.88727 0.000119 0.000884 0.004762 +P 9.65773 9.65773 3.81111 0.00192 0.00192 -0.002695 +P 9.65773 3.81111 9.65773 0.00192 -0.002695 0.00192 +P 3.81111 9.65773 9.65773 -0.002695 0.00192 0.00192 +P 6.73767 6.73767 3.81429 0.000765 0.000765 -0.001894 +P 6.73767 3.81429 6.73767 0.000765 -0.001894 0.000765 +P 3.81429 6.73767 6.73767 -0.001894 0.000765 0.000765 +P 0.92076 0.92076 9.63908 0.000223 0.000223 0.001854 +P 0.92076 9.63908 0.92076 0.000223 0.001854 0.000223 +P 9.63908 0.92076 0.92076 0.001854 0.000223 0.000223 +P 0.87136 6.71255 3.80477 0.002085 -0.002508 -0.00336 +P 0.87136 3.80477 6.71255 0.002085 -0.00336 -0.002508 +P 6.71255 0.87136 3.80477 -0.002508 0.002085 -0.00336 +P 3.80477 0.87136 6.71255 -0.00336 0.002085 -0.002508 +P 6.71255 3.80477 0.87136 -0.002508 -0.00336 0.002085 +P 3.80477 6.71255 0.87136 -0.00336 -0.002508 0.002085 +P 9.6172 3.77019 3.77019 0.000693 -0.002228 -0.002228 +P 3.77019 9.6172 3.77019 -0.002228 0.000693 -0.002228 +P 3.77019 3.77019 9.6172 -0.002228 -0.002228 0.000693 +P 0.88792 0.88792 3.80791 0.000116 0.000116 0.000126 +P 0.88792 3.80791 0.88792 0.000116 0.000126 0.000116 +P 3.80791 0.88792 0.88792 0.000126 0.000116 0.000116 +P 3.80689 3.80689 3.80689 0.000898 0.000898 0.000898 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82654292 stress="-2.0418 1.74358 1.74358 1.74358 -2.0418 1.74358 1.74358 1.74358 -2.0418" pbc="T T T" +In 11.18965 8.20218 8.20218 -0.001148 0.000204 0.000204 +In 8.20218 11.18965 8.20218 0.000204 -0.001148 0.000204 +In 8.20218 8.20218 11.18965 0.000204 0.000204 -0.001148 +In 8.2024 8.2024 5.29431 -0.001043 -0.001043 0.001975 +In 8.2024 5.29431 8.2024 -0.001043 0.001975 -0.001043 +In 5.29431 8.2024 8.2024 0.001975 -0.001043 -0.001043 +In 11.32583 11.32583 11.32583 -0.004274 -0.004274 -0.004274 +In 11.12614 11.12614 5.25151 0.002268 0.002268 0.001972 +In 11.12614 5.25151 11.12614 0.002268 0.001972 0.002268 +In 5.25151 11.12614 11.12614 0.001972 0.002268 0.002268 +In 11.10355 5.19906 5.19906 0.00204 0.000148 0.000148 +In 5.19906 11.10355 5.19906 0.000148 0.00204 0.000148 +In 5.19906 5.19906 11.10355 0.000148 0.000148 0.00204 +In 5.26807 5.26807 5.26807 0.002519 0.002519 0.002519 +In 2.36084 11.12174 8.1927 -0.003762 0.000995 0.002485 +In 2.36084 8.1927 11.12174 -0.003762 0.002485 0.000995 +In 11.12174 2.36084 8.1927 0.000995 -0.003762 0.002485 +In 11.12174 8.1927 2.36084 0.000995 0.002485 -0.003762 +In 8.1927 2.36084 11.12174 0.002485 -0.003762 0.000995 +In 8.1927 11.12174 2.36084 0.002485 0.000995 -0.003762 +In 2.32958 8.1729 5.27048 0.000605 -0.004787 0.001019 +In 2.32958 5.27048 8.1729 0.000605 0.001019 -0.004787 +In 8.1729 2.32958 5.27048 -0.004787 0.000605 0.001019 +In 5.27048 2.32958 8.1729 0.001019 0.000605 -0.004787 +In 8.1729 5.27048 2.32958 -0.004787 0.001019 0.000605 +In 5.27048 8.1729 2.32958 0.001019 -0.004787 0.000605 +In 2.35796 2.35796 11.13259 0.000642 0.000642 -0.000163 +In 2.35796 11.13259 2.35796 0.000642 -0.000163 0.000642 +In 11.13259 2.35796 2.35796 -0.000163 0.000642 0.000642 +In 2.34825 2.34825 5.27594 0.001138 0.001138 -0.008586 +In 2.34825 5.27594 2.34825 0.001138 -0.008586 0.001138 +In 5.27594 2.34825 2.34825 -0.008586 0.001138 0.001138 +P 8.56753 8.56753 8.56753 0.010386 0.010386 0.010386 +P 9.87604 9.87604 9.87604 -0.020934 -0.020934 -0.020934 +P 9.7216 6.67931 6.67931 0.009103 -0.000456 -0.000456 +P 6.67931 9.7216 6.67931 -0.000456 0.009103 -0.000456 +P 6.67931 6.67931 9.7216 -0.000456 -0.000456 0.009103 +P 0.88759 9.68078 6.72032 0.004954 -0.000192 0.000612 +P 0.88759 6.72032 9.68078 0.004954 0.000612 -0.000192 +P 9.68078 0.88759 6.72032 -0.000192 0.004954 0.000612 +P 9.68078 6.72032 0.88759 -0.000192 0.000612 0.004954 +P 6.72032 0.88759 9.68078 0.000612 0.004954 -0.000192 +P 6.72032 9.68078 0.88759 0.000612 -0.000192 0.004954 +P 9.65797 9.65797 3.81131 0.003024 0.003024 -0.005267 +P 9.65797 3.81131 9.65797 0.003024 -0.005267 0.003024 +P 3.81131 9.65797 9.65797 -0.005267 0.003024 0.003024 +P 6.73773 6.73773 3.81432 0.001228 0.001228 -0.002377 +P 6.73773 3.81432 6.73773 0.001228 -0.002377 0.001228 +P 3.81432 6.73773 6.73773 -0.002377 0.001228 0.001228 +P 0.92034 0.92034 9.63939 0.001557 0.001557 -0.002666 +P 0.92034 9.63939 0.92034 0.001557 -0.002666 0.001557 +P 9.63939 0.92034 0.92034 -0.002666 0.001557 0.001557 +P 0.8715 6.71202 3.80424 0.002916 2.4e-5 0.001648 +P 0.8715 3.80424 6.71202 0.002916 0.001648 2.4e-5 +P 6.71202 0.8715 3.80424 2.4e-5 0.002916 0.001648 +P 3.80424 0.8715 6.71202 0.001648 0.002916 2.4e-5 +P 6.71202 3.80424 0.8715 2.4e-5 0.001648 0.002916 +P 3.80424 6.71202 0.8715 0.001648 2.4e-5 0.002916 +P 9.6173 3.77014 3.77014 0.001699 -0.004616 -0.004616 +P 3.77014 9.6173 3.77014 -0.004616 0.001699 -0.004616 +P 3.77014 3.77014 9.6173 -0.004616 -0.004616 0.001699 +P 0.88838 0.88838 3.80765 -0.004001 -0.004001 0.00015 +P 0.88838 3.80765 0.88838 -0.004001 0.00015 -0.004001 +P 3.80765 0.88838 0.88838 0.00015 -0.004001 -0.004001 +P 3.80674 3.80674 3.80674 0.002352 0.002352 0.002352 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82668664 stress="-2.0243 1.74753 1.74753 1.74753 -2.0243 1.74753 1.74753 1.74753 -2.0243" pbc="T T T" +In 11.19026 8.20252 8.20252 0.004576 -0.003564 -0.003564 +In 8.20252 11.19026 8.20252 -0.003564 0.004576 -0.003564 +In 8.20252 8.20252 11.19026 -0.003564 -0.003564 0.004576 +In 8.20289 8.20289 5.2945 -0.001907 -0.001907 0.002362 +In 8.20289 5.2945 8.20289 -0.001907 0.002362 -0.001907 +In 5.2945 8.20289 8.20289 0.002362 -0.001907 -0.001907 +In 11.32442 11.32442 11.32442 -0.005801 -0.005801 -0.005801 +In 11.12668 11.12668 5.25157 0.000101 0.000101 0.003605 +In 11.12668 5.25157 11.12668 0.000101 0.003605 0.000101 +In 5.25157 11.12668 11.12668 0.003605 0.000101 0.000101 +In 11.10391 5.19885 5.19885 3.6e-5 -7.0e-6 -7.0e-6 +In 5.19885 11.10391 5.19885 -7.0e-6 3.6e-5 -7.0e-6 +In 5.19885 5.19885 11.10391 -7.0e-6 -7.0e-6 3.6e-5 +In 5.26801 5.26801 5.26801 0.005738 0.005738 0.005738 +In 2.36096 11.12227 8.19281 -0.002549 -0.000531 0.001414 +In 2.36096 8.19281 11.12227 -0.002549 0.001414 -0.000531 +In 11.12227 2.36096 8.19281 -0.000531 -0.002549 0.001414 +In 11.12227 8.19281 2.36096 -0.000531 0.001414 -0.002549 +In 8.19281 2.36096 11.12227 0.001414 -0.002549 -0.000531 +In 8.19281 11.12227 2.36096 0.001414 -0.000531 -0.002549 +In 2.32957 8.17253 5.27006 0.001203 -0.0033 0.001944 +In 2.32957 5.27006 8.17253 0.001203 0.001944 -0.0033 +In 8.17253 2.32957 5.27006 -0.0033 0.001203 0.001944 +In 5.27006 2.32957 8.17253 0.001944 0.001203 -0.0033 +In 8.17253 5.27006 2.32957 -0.0033 0.001944 0.001203 +In 5.27006 8.17253 2.32957 0.001944 -0.0033 0.001203 +In 2.35756 2.35756 11.13246 0.00099 0.00099 0.00174 +In 2.35756 11.13246 2.35756 0.00099 0.00174 0.00099 +In 11.13246 2.35756 2.35756 0.00174 0.00099 0.00099 +In 2.34843 2.34843 5.27475 -0.000676 -0.000676 -0.002878 +In 2.34843 5.27475 2.34843 -0.000676 -0.002878 -0.000676 +In 5.27475 2.34843 2.34843 -0.002878 -0.000676 -0.000676 +P 8.56731 8.56731 8.56731 -0.006611 -0.006611 -0.006611 +P 9.87388 9.87388 9.87388 0.002047 0.002047 0.002047 +P 9.72267 6.67955 6.67955 0.003671 -0.0002 -0.0002 +P 6.67955 9.72267 6.67955 -0.0002 0.003671 -0.0002 +P 6.67955 6.67955 9.72267 -0.0002 -0.0002 0.003671 +P 0.88837 9.68108 6.7202 0.0013 -0.001512 0.000828 +P 0.88837 6.7202 9.68108 0.0013 0.000828 -0.001512 +P 9.68108 0.88837 6.7202 -0.001512 0.0013 0.000828 +P 9.68108 6.7202 0.88837 -0.001512 0.000828 0.0013 +P 6.7202 0.88837 9.68108 0.000828 0.0013 -0.001512 +P 6.7202 9.68108 0.88837 0.000828 -0.001512 0.0013 +P 9.65849 9.65849 3.8111 0.002498 0.002498 -0.002708 +P 9.65849 3.8111 9.65849 0.002498 -0.002708 0.002498 +P 3.8111 9.65849 9.65849 -0.002708 0.002498 0.002498 +P 6.73791 6.73791 3.81415 0.001151 0.001151 0.001717 +P 6.73791 3.81415 6.73791 0.001151 0.001717 0.001151 +P 3.81415 6.73791 6.73791 0.001717 0.001151 0.001151 +P 0.92001 0.92001 9.63951 8.7e-5 8.7e-5 -0.002912 +P 0.92001 9.63951 0.92001 8.7e-5 -0.002912 8.7e-5 +P 9.63951 0.92001 0.92001 -0.002912 8.7e-5 8.7e-5 +P 0.87188 6.71144 3.8038 0.001961 0.001685 0.002906 +P 0.87188 3.8038 6.71144 0.001961 0.002906 0.001685 +P 6.71144 0.87188 3.8038 0.001685 0.001961 0.002906 +P 3.8038 0.87188 6.71144 0.002906 0.001961 0.001685 +P 6.71144 3.8038 0.87188 0.001685 0.002906 0.001961 +P 3.8038 6.71144 0.87188 0.002906 0.001685 0.001961 +P 9.61755 3.76971 3.76971 -0.000311 -0.002027 -0.002027 +P 3.76971 9.61755 3.76971 -0.002027 -0.000311 -0.002027 +P 3.76971 3.76971 9.61755 -0.002027 -0.002027 -0.000311 +P 0.88855 0.88855 3.80738 -0.004968 -0.004968 -0.002025 +P 0.88855 3.80738 0.88855 -0.004968 -0.002025 -0.004968 +P 3.80738 0.88855 0.88855 -0.002025 -0.004968 -0.004968 +P 3.80677 3.80677 3.80677 0.004102 0.004102 0.004102 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82668928 stress="-2.02158 1.74807 1.74807 1.74807 -2.02158 1.74807 1.74807 1.74807 -2.02158" pbc="T T T" +In 11.19035 8.20257 8.20257 0.005948 -0.003837 -0.003837 +In 8.20257 11.19035 8.20257 -0.003837 0.005948 -0.003837 +In 8.20257 8.20257 11.19035 -0.003837 -0.003837 0.005948 +In 8.20296 8.20296 5.29453 -0.001592 -0.001592 0.002602 +In 8.20296 5.29453 8.20296 -0.001592 0.002602 -0.001592 +In 5.29453 8.20296 8.20296 0.002602 -0.001592 -0.001592 +In 11.32421 11.32421 11.32421 -0.006551 -0.006551 -0.006551 +In 11.12677 11.12677 5.25158 0.000173 0.000173 0.003857 +In 11.12677 5.25158 11.12677 0.000173 0.003857 0.000173 +In 5.25158 11.12677 11.12677 0.003857 0.000173 0.000173 +In 11.10396 5.19882 5.19882 1.5e-5 -0.000204 -0.000204 +In 5.19882 11.10396 5.19882 -0.000204 1.5e-5 -0.000204 +In 5.19882 5.19882 11.10396 -0.000204 -0.000204 1.5e-5 +In 5.268 5.268 5.268 0.006142 0.006142 0.006142 +In 2.36097 11.12235 8.19283 -0.002309 -0.000375 0.001319 +In 2.36097 8.19283 11.12235 -0.002309 0.001319 -0.000375 +In 11.12235 2.36097 8.19283 -0.000375 -0.002309 0.001319 +In 11.12235 8.19283 2.36097 -0.000375 0.001319 -0.002309 +In 8.19283 2.36097 11.12235 0.001319 -0.002309 -0.000375 +In 8.19283 11.12235 2.36097 0.001319 -0.000375 -0.002309 +In 2.32957 8.17248 5.27 0.001278 -0.003389 0.001688 +In 2.32957 5.27 8.17248 0.001278 0.001688 -0.003389 +In 8.17248 2.32957 5.27 -0.003389 0.001278 0.001688 +In 5.27 2.32957 8.17248 0.001688 0.001278 -0.003389 +In 8.17248 5.27 2.32957 -0.003389 0.001688 0.001278 +In 5.27 8.17248 2.32957 0.001688 -0.003389 0.001278 +In 2.3575 2.3575 11.13245 0.000664 0.000664 0.001906 +In 2.3575 11.13245 2.3575 0.000664 0.001906 0.000664 +In 11.13245 2.3575 2.3575 0.001906 0.000664 0.000664 +In 2.34845 2.34845 5.27457 -0.000871 -0.000871 -0.002679 +In 2.34845 5.27457 2.34845 -0.000871 -0.002679 -0.000871 +In 5.27457 2.34845 2.34845 -0.002679 -0.000871 -0.000871 +P 8.56728 8.56728 8.56728 -0.009163 -0.009163 -0.009163 +P 9.87356 9.87356 9.87356 0.005443 0.005443 0.005443 +P 9.72283 6.67958 6.67958 0.002864 -0.00016 -0.00016 +P 6.67958 9.72283 6.67958 -0.00016 0.002864 -0.00016 +P 6.67958 6.67958 9.72283 -0.00016 -0.00016 0.002864 +P 0.88848 9.68113 6.72019 0.000742 -0.00169 0.000861 +P 0.88848 6.72019 9.68113 0.000742 0.000861 -0.00169 +P 9.68113 0.88848 6.72019 -0.00169 0.000742 0.000861 +P 9.68113 6.72019 0.88848 -0.00169 0.000861 0.000742 +P 6.72019 0.88848 9.68113 0.000861 0.000742 -0.00169 +P 6.72019 9.68113 0.88848 0.000861 -0.00169 0.000742 +P 9.65857 9.65857 3.81107 0.002421 0.002421 -0.002339 +P 9.65857 3.81107 9.65857 0.002421 -0.002339 0.002421 +P 3.81107 9.65857 9.65857 -0.002339 0.002421 0.002421 +P 6.73793 6.73793 3.81412 0.001085 0.001085 0.002257 +P 6.73793 3.81412 6.73793 0.001085 0.002257 0.001085 +P 3.81412 6.73793 6.73793 0.002257 0.001085 0.001085 +P 0.91996 0.91996 9.63953 -0.000135 -0.000135 -0.003024 +P 0.91996 9.63953 0.91996 -0.000135 -0.003024 -0.000135 +P 9.63953 0.91996 0.91996 -0.003024 -0.000135 -0.000135 +P 0.87194 6.71135 3.80373 0.001816 0.001915 0.003115 +P 0.87194 3.80373 6.71135 0.001816 0.003115 0.001915 +P 6.71135 0.87194 3.80373 0.001915 0.001816 0.003115 +P 3.80373 0.87194 6.71135 0.003115 0.001816 0.001915 +P 6.71135 3.80373 0.87194 0.001915 0.003115 0.001816 +P 3.80373 6.71135 0.87194 0.003115 0.001915 0.001816 +P 9.61759 3.76965 3.76965 -0.000651 -0.00168 -0.00168 +P 3.76965 9.61759 3.76965 -0.00168 -0.000651 -0.00168 +P 3.76965 3.76965 9.61759 -0.00168 -0.00168 -0.000651 +P 0.88858 0.88858 3.80734 -0.005113 -0.005113 -0.002358 +P 0.88858 3.80734 0.88858 -0.005113 -0.002358 -0.005113 +P 3.80734 0.88858 0.88858 -0.002358 -0.005113 -0.005113 +P 3.80678 3.80678 3.80678 0.004285 0.004285 0.004285 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82679428 stress="-2.03087 1.74718 1.74718 1.74718 -2.03087 1.74718 1.74718 1.74718 -2.03087" pbc="T T T" +In 11.19112 8.20237 8.20237 1.8e-5 -0.001543 -0.001543 +In 8.20237 11.19112 8.20237 -0.001543 1.8e-5 -0.001543 +In 8.20237 8.20237 11.19112 -0.001543 -0.001543 1.8e-5 +In 8.20303 8.20303 5.29483 0.002016 0.002016 0.000434 +In 8.20303 5.29483 8.20303 0.002016 0.000434 0.002016 +In 5.29483 8.20303 8.20303 0.000434 0.002016 0.002016 +In 11.32306 11.32306 11.32306 -0.000986 -0.000986 -0.000986 +In 11.12701 11.12701 5.25194 -0.002394 -0.002394 0.003967 +In 11.12701 5.25194 11.12701 -0.002394 0.003967 -0.002394 +In 5.25194 11.12701 11.12701 0.003967 -0.002394 -0.002394 +In 11.10411 5.19872 5.19872 -0.000344 -0.001907 -0.001907 +In 5.19872 11.10411 5.19872 -0.001907 -0.000344 -0.001907 +In 5.19872 5.19872 11.10411 -0.001907 -0.001907 -0.000344 +In 5.2685 5.2685 5.2685 0.004682 0.004682 0.004682 +In 2.36083 11.12253 8.19299 0.000646 0.000123 -0.000514 +In 2.36083 8.19299 11.12253 0.000646 -0.000514 0.000123 +In 11.12253 2.36083 8.19299 0.000123 0.000646 -0.000514 +In 11.12253 8.19299 2.36083 0.000123 -0.000514 0.000646 +In 8.19299 2.36083 11.12253 -0.000514 0.000646 0.000123 +In 8.19299 11.12253 2.36083 -0.000514 0.000123 0.000646 +In 2.32968 8.17204 5.26997 0.002034 0.000541 0.001057 +In 2.32968 5.26997 8.17204 0.002034 0.001057 0.000541 +In 8.17204 2.32968 5.26997 0.000541 0.002034 0.001057 +In 5.26997 2.32968 8.17204 0.001057 0.002034 0.000541 +In 8.17204 5.26997 2.32968 0.000541 0.001057 0.002034 +In 5.26997 8.17204 2.32968 0.001057 0.000541 0.002034 +In 2.35738 2.35738 11.13256 -0.00116 -0.00116 -0.000585 +In 2.35738 11.13256 2.35738 -0.00116 -0.000585 -0.00116 +In 11.13256 2.35738 2.35738 -0.000585 -0.00116 -0.00116 +In 2.34845 2.34845 5.27384 -0.001645 -0.001645 0.000135 +In 2.34845 5.27384 2.34845 -0.001645 0.000135 -0.001645 +In 5.27384 2.34845 2.34845 0.000135 -0.001645 -0.001645 +P 8.56639 8.56639 8.56639 -0.002569 -0.002569 -0.002569 +P 9.87313 9.87313 9.87313 -0.004042 -0.004042 -0.004042 +P 9.72353 6.67967 6.67967 -0.001142 9.7e-5 9.7e-5 +P 6.67967 9.72353 6.67967 9.7e-5 -0.001142 9.7e-5 +P 6.67967 6.67967 9.72353 9.7e-5 9.7e-5 -0.001142 +P 0.88887 9.68111 6.72021 0.000963 -0.00137 -0.000921 +P 0.88887 6.72021 9.68111 0.000963 -0.000921 -0.00137 +P 9.68111 0.88887 6.72021 -0.00137 0.000963 -0.000921 +P 9.68111 6.72021 0.88887 -0.00137 -0.000921 0.000963 +P 6.72021 0.88887 9.68111 -0.000921 0.000963 -0.00137 +P 6.72021 9.68111 0.88887 -0.000921 -0.00137 0.000963 +P 9.659 9.659 3.81077 -0.000264 -0.000264 0.002313 +P 9.659 3.81077 9.659 -0.000264 0.002313 -0.000264 +P 3.81077 9.659 9.659 0.002313 -0.000264 -0.000264 +P 6.7381 6.7381 3.81425 0.001359 0.001359 0.003876 +P 6.7381 3.81425 6.7381 0.001359 0.003876 0.001359 +P 3.81425 6.7381 6.7381 0.003876 0.001359 0.001359 +P 0.91981 0.91981 9.63932 -0.000765 -0.000765 0.001672 +P 0.91981 9.63932 0.91981 -0.000765 0.001672 -0.000765 +P 9.63932 0.91981 0.91981 0.001672 -0.000765 -0.000765 +P 0.87226 6.71127 3.80381 -0.000655 0.000644 -0.000195 +P 0.87226 3.80381 6.71127 -0.000655 -0.000195 0.000644 +P 6.71127 0.87226 3.80381 0.000644 -0.000655 -0.000195 +P 3.80381 0.87226 6.71127 -0.000195 -0.000655 0.000644 +P 6.71127 3.80381 0.87226 0.000644 -0.000195 -0.000655 +P 3.80381 6.71127 0.87226 -0.000195 0.000644 -0.000655 +P 9.61764 3.76932 3.76932 -0.001866 0.001094 0.001094 +P 3.76932 9.61764 3.76932 0.001094 -0.001866 0.001094 +P 3.76932 3.76932 9.61764 0.001094 0.001094 -0.001866 +P 0.88821 0.88821 3.80702 -0.001689 -0.001689 -0.000675 +P 0.88821 3.80702 0.88821 -0.001689 -0.000675 -0.001689 +P 3.80702 0.88821 0.88821 -0.000675 -0.001689 -0.001689 +P 3.80716 3.80716 3.80716 0.004011 0.004011 0.004011 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82680491 stress="-2.03335 1.74658 1.74658 1.74658 -2.03335 1.74658 1.74658 1.74658 -2.03335" pbc="T T T" +In 11.19134 8.20232 8.20232 -0.001411 -0.000908 -0.000908 +In 8.20232 11.19134 8.20232 -0.000908 -0.001411 -0.000908 +In 8.20232 8.20232 11.19134 -0.000908 -0.000908 -0.001411 +In 8.20305 8.20305 5.29492 0.003133 0.003133 -7.6e-5 +In 8.20305 5.29492 8.20305 0.003133 -7.6e-5 0.003133 +In 5.29492 8.20305 8.20305 -7.6e-5 0.003133 0.003133 +In 11.32273 11.32273 11.32273 0.000287 0.000287 0.000287 +In 11.12708 11.12708 5.25205 -0.003058 -0.003058 0.004106 +In 11.12708 5.25205 11.12708 -0.003058 0.004106 -0.003058 +In 5.25205 11.12708 11.12708 0.004106 -0.003058 -0.003058 +In 11.10415 5.19868 5.19868 -0.000355 -0.002435 -0.002435 +In 5.19868 11.10415 5.19868 -0.002435 -0.000355 -0.002435 +In 5.19868 5.19868 11.10415 -0.002435 -0.002435 -0.000355 +In 5.26864 5.26864 5.26864 0.004376 0.004376 0.004376 +In 2.36078 11.12259 8.19304 0.001449 0.00036 -0.00097 +In 2.36078 8.19304 11.12259 0.001449 -0.00097 0.00036 +In 11.12259 2.36078 8.19304 0.00036 0.001449 -0.00097 +In 11.12259 8.19304 2.36078 0.00036 -0.00097 0.001449 +In 8.19304 2.36078 11.12259 -0.00097 0.001449 0.00036 +In 8.19304 11.12259 2.36078 -0.00097 0.00036 0.001449 +In 2.32971 8.17191 5.26996 0.002288 0.001501 0.000824 +In 2.32971 5.26996 8.17191 0.002288 0.000824 0.001501 +In 8.17191 2.32971 5.26996 0.001501 0.002288 0.000824 +In 5.26996 2.32971 8.17191 0.000824 0.002288 0.001501 +In 8.17191 5.26996 2.32971 0.001501 0.000824 0.002288 +In 5.26996 8.17191 2.32971 0.000824 0.001501 0.002288 +In 2.35735 2.35735 11.13259 -0.00173 -0.00173 -0.001286 +In 2.35735 11.13259 2.35735 -0.00173 -0.001286 -0.00173 +In 11.13259 2.35735 2.35735 -0.001286 -0.00173 -0.00173 +In 2.34845 2.34845 5.27363 -0.001851 -0.001851 0.000659 +In 2.34845 5.27363 2.34845 -0.001851 0.000659 -0.001851 +In 5.27363 2.34845 2.34845 0.000659 -0.001851 -0.001851 +P 8.56614 8.56614 8.56614 -0.000708 -0.000708 -0.000708 +P 9.873 9.873 9.873 -0.006726 -0.006726 -0.006726 +P 9.72373 6.67969 6.67969 -0.002299 0.000186 0.000186 +P 6.67969 9.72373 6.67969 0.000186 -0.002299 0.000186 +P 6.67969 6.67969 9.72373 0.000186 0.000186 -0.002299 +P 0.88898 9.6811 6.72022 0.001011 -0.001282 -0.001392 +P 0.88898 6.72022 9.6811 0.001011 -0.001392 -0.001282 +P 9.6811 0.88898 6.72022 -0.001282 0.001011 -0.001392 +P 9.6811 6.72022 0.88898 -0.001282 -0.001392 0.001011 +P 6.72022 0.88898 9.6811 -0.001392 0.001011 -0.001282 +P 6.72022 9.6811 0.88898 -0.001392 -0.001282 0.001011 +P 9.65912 9.65912 3.81069 -0.001029 -0.001029 0.00363 +P 9.65912 3.81069 9.65912 -0.001029 0.00363 -0.001029 +P 3.81069 9.65912 9.65912 0.00363 -0.001029 -0.001029 +P 6.73815 6.73815 3.81429 0.001398 0.001398 0.00432 +P 6.73815 3.81429 6.73815 0.001398 0.00432 0.001398 +P 3.81429 6.73815 6.73815 0.00432 0.001398 0.001398 +P 0.91977 0.91977 9.63926 -0.000956 -0.000956 0.002921 +P 0.91977 9.63926 0.91977 -0.000956 0.002921 -0.000956 +P 9.63926 0.91977 0.91977 0.002921 -0.000956 -0.000956 +P 0.87235 6.71125 3.80384 -0.001356 0.000267 -0.001099 +P 0.87235 3.80384 6.71125 -0.001356 -0.001099 0.000267 +P 6.71125 0.87235 3.80384 0.000267 -0.001356 -0.001099 +P 3.80384 0.87235 6.71125 -0.001099 -0.001356 0.000267 +P 6.71125 3.80384 0.87235 0.000267 -0.001099 -0.001356 +P 3.80384 6.71125 0.87235 -0.001099 0.000267 -0.001356 +P 9.61765 3.76923 3.76923 -0.002227 0.001894 0.001894 +P 3.76923 9.61765 3.76923 0.001894 -0.002227 0.001894 +P 3.76923 3.76923 9.61765 0.001894 0.001894 -0.002227 +P 0.8881 0.8881 3.80693 -0.000677 -0.000677 -0.00019 +P 0.8881 3.80693 0.8881 -0.000677 -0.00019 -0.000677 +P 3.80693 0.8881 0.8881 -0.00019 -0.000677 -0.000677 +P 3.80727 3.80727 3.80727 0.003844 0.003844 0.003844 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80783597 stress="-2.04206 1.79595 1.79595 1.79595 -2.04206 1.79595 1.79595 1.79595 -2.04206" pbc="T T T" +In 11.19203 8.19311 8.19311 -0.040531 0.008441 0.008441 +In 8.19311 11.19203 8.19311 0.008441 -0.040531 0.008441 +In 8.19311 8.19311 11.19203 0.008441 0.008441 -0.040531 +In 8.20328 8.20328 5.29448 -0.019176 -0.019176 0.024841 +In 8.20328 5.29448 8.20328 -0.019176 0.024841 -0.019176 +In 5.29448 8.20328 8.20328 0.024841 -0.019176 -0.019176 +In 11.34124 11.34124 11.34124 -0.038767 -0.038767 -0.038767 +In 11.11992 11.11992 5.24803 -0.001165 -0.001165 0.025195 +In 11.11992 5.24803 11.11992 -0.001165 0.025195 -0.001165 +In 5.24803 11.11992 11.11992 0.025195 -0.001165 -0.001165 +In 11.11534 5.18662 5.18662 -0.002728 0.056219 0.056219 +In 5.18662 11.11534 5.18662 0.056219 -0.002728 0.056219 +In 5.18662 5.18662 11.11534 0.056219 0.056219 -0.002728 +In 5.26895 5.26895 5.26895 -0.000132 -0.000132 -0.000132 +In 2.35494 11.12597 8.19887 -0.007763 0.005327 -0.017816 +In 2.35494 8.19887 11.12597 -0.007763 -0.017816 0.005327 +In 11.12597 2.35494 8.19887 0.005327 -0.007763 -0.017816 +In 11.12597 8.19887 2.35494 0.005327 -0.017816 -0.007763 +In 8.19887 2.35494 11.12597 -0.017816 -0.007763 0.005327 +In 8.19887 11.12597 2.35494 -0.017816 0.005327 -0.007763 +In 2.32975 8.17686 5.26187 -0.012314 -0.053203 0.05968 +In 2.32975 5.26187 8.17686 -0.012314 0.05968 -0.053203 +In 8.17686 2.32975 5.26187 -0.053203 -0.012314 0.05968 +In 5.26187 2.32975 8.17686 0.05968 -0.012314 -0.053203 +In 8.17686 5.26187 2.32975 -0.053203 0.05968 -0.012314 +In 5.26187 8.17686 2.32975 0.05968 -0.053203 -0.012314 +In 2.37157 2.37157 11.14926 -0.059343 -0.059343 -0.03629 +In 2.37157 11.14926 2.37157 -0.059343 -0.03629 -0.059343 +In 11.14926 2.37157 2.37157 -0.03629 -0.059343 -0.059343 +In 2.34197 2.34197 5.26524 0.026024 0.026024 0.020151 +In 2.34197 5.26524 2.34197 0.026024 0.020151 0.026024 +In 5.26524 2.34197 2.34197 0.020151 0.026024 0.026024 +P 8.5825 8.5825 8.5825 -0.005104 -0.005104 -0.005104 +P 9.88724 9.88724 9.88724 0.014997 0.014997 0.014997 +P 9.72709 6.66637 6.66637 -0.010594 0.020476 0.020476 +P 6.66637 9.72709 6.66637 0.020476 -0.010594 0.020476 +P 6.66637 6.66637 9.72709 0.020476 0.020476 -0.010594 +P 0.88922 9.68267 6.71849 -0.010406 -0.004427 0.00353 +P 0.88922 6.71849 9.68267 -0.010406 0.00353 -0.004427 +P 9.68267 0.88922 6.71849 -0.004427 -0.010406 0.00353 +P 9.68267 6.71849 0.88922 -0.004427 0.00353 -0.010406 +P 6.71849 0.88922 9.68267 0.00353 -0.010406 -0.004427 +P 6.71849 9.68267 0.88922 0.00353 -0.004427 -0.010406 +P 9.65493 9.65493 3.80363 0.007907 0.007907 0.021146 +P 9.65493 3.80363 9.65493 0.007907 0.021146 0.007907 +P 3.80363 9.65493 9.65493 0.021146 0.007907 0.007907 +P 6.73746 6.73746 3.81186 0.000722 0.000722 -0.022207 +P 6.73746 3.81186 6.73746 0.000722 -0.022207 0.000722 +P 3.81186 6.73746 6.73746 -0.022207 0.000722 0.000722 +P 0.93885 0.93885 9.65288 -0.069389 -0.069389 -0.020033 +P 0.93885 9.65288 0.93885 -0.069389 -0.020033 -0.069389 +P 9.65288 0.93885 0.93885 -0.020033 -0.069389 -0.069389 +P 0.87568 6.7119 3.79379 -0.025431 -0.002263 0.038141 +P 0.87568 3.79379 6.7119 -0.025431 0.038141 -0.002263 +P 6.7119 0.87568 3.79379 -0.002263 -0.025431 0.038141 +P 3.79379 0.87568 6.7119 0.038141 -0.025431 -0.002263 +P 6.7119 3.79379 0.87568 -0.002263 0.038141 -0.025431 +P 3.79379 6.7119 0.87568 0.038141 -0.002263 -0.025431 +P 9.62079 3.76455 3.76455 -0.01231 0.049227 0.049227 +P 3.76455 9.62079 3.76455 0.049227 -0.01231 0.049227 +P 3.76455 3.76455 9.62079 0.049227 0.049227 -0.01231 +P 0.8828 0.8828 3.80366 0.011986 0.011986 0.076066 +P 0.8828 3.80366 0.8828 0.011986 0.076066 0.011986 +P 3.80366 0.8828 0.8828 0.076066 0.011986 0.011986 +P 3.80532 3.80532 3.80532 -0.003669 -0.003669 -0.003669 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80968759 stress="-2.0481 1.89475 1.89475 1.89475 -2.0481 1.89475 1.89475 1.89475 -2.0481" pbc="T T T" +In 11.19135 8.19327 8.19327 -0.034419 0.006679 0.006679 +In 8.19327 11.19135 8.19327 0.006679 -0.034419 0.006679 +In 8.19327 8.19327 11.19135 0.006679 0.006679 -0.034419 +In 8.20312 8.20312 5.29488 -0.01976 -0.01976 0.021658 +In 8.20312 5.29488 8.20312 -0.01976 0.021658 -0.01976 +In 5.29488 8.20312 8.20312 0.021658 -0.01976 -0.01976 +In 11.34134 11.34134 11.34134 -0.04875 -0.04875 -0.04875 +In 11.12009 11.12009 5.24827 -0.004727 -0.004727 0.025425 +In 11.12009 5.24827 11.12009 -0.004727 0.025425 -0.004727 +In 5.24827 11.12009 11.12009 0.025425 -0.004727 -0.004727 +In 11.11554 5.18704 5.18704 -0.007358 0.058756 0.058756 +In 5.18704 11.11554 5.18704 0.058756 -0.007358 0.058756 +In 5.18704 5.18704 11.11554 0.058756 0.058756 -0.007358 +In 5.2688 5.2688 5.2688 0.002924 0.002924 0.002924 +In 2.3544 11.12656 8.19857 0.001689 -0.00573 -0.015197 +In 2.3544 8.19857 11.12656 0.001689 -0.015197 -0.00573 +In 11.12656 2.3544 8.19857 -0.00573 0.001689 -0.015197 +In 11.12656 8.19857 2.3544 -0.00573 -0.015197 0.001689 +In 8.19857 2.3544 11.12656 -0.015197 0.001689 -0.00573 +In 8.19857 11.12656 2.3544 -0.015197 -0.00573 0.001689 +In 2.32944 8.17628 5.2625 -0.00837 -0.051714 0.05862 +In 2.32944 5.2625 8.17628 -0.00837 0.05862 -0.051714 +In 8.17628 2.32944 5.2625 -0.051714 -0.00837 0.05862 +In 5.2625 2.32944 8.17628 0.05862 -0.00837 -0.051714 +In 8.17628 5.2625 2.32944 -0.051714 0.05862 -0.00837 +In 5.2625 8.17628 2.32944 0.05862 -0.051714 -0.00837 +In 2.36783 2.36783 11.15191 -0.00069 -0.00069 -0.090658 +In 2.36783 11.15191 2.36783 -0.00069 -0.090658 -0.00069 +In 11.15191 2.36783 2.36783 -0.090658 -0.00069 -0.00069 +In 2.34198 2.34198 5.26479 0.03111 0.03111 0.033391 +In 2.34198 5.26479 2.34198 0.03111 0.033391 0.03111 +In 5.26479 2.34198 2.34198 0.033391 0.03111 0.03111 +P 8.58286 8.58286 8.58286 -0.013736 -0.013736 -0.013736 +P 9.88678 9.88678 9.88678 0.027653 0.027653 0.027653 +P 9.72686 6.66651 6.66651 -0.007832 0.021686 0.021686 +P 6.66651 9.72686 6.66651 0.021686 -0.007832 0.021686 +P 6.66651 6.66651 9.72686 0.021686 0.021686 -0.007832 +P 0.88921 9.68256 6.71831 -0.012274 -0.003012 0.007843 +P 0.88921 6.71831 9.68256 -0.012274 0.007843 -0.003012 +P 9.68256 0.88921 6.71831 -0.003012 -0.012274 0.007843 +P 9.68256 6.71831 0.88921 -0.003012 0.007843 -0.012274 +P 6.71831 0.88921 9.68256 0.007843 -0.012274 -0.003012 +P 6.71831 9.68256 0.88921 0.007843 -0.003012 -0.012274 +P 9.65497 9.65497 3.80445 0.008756 0.008756 0.008636 +P 9.65497 3.80445 9.65497 0.008756 0.008636 0.008756 +P 3.80445 9.65497 9.65497 0.008636 0.008756 0.008756 +P 6.73751 6.73751 3.81144 -3.7e-5 -3.7e-5 -0.017789 +P 6.73751 3.81144 6.73751 -3.7e-5 -0.017789 -3.7e-5 +P 3.81144 6.73751 6.73751 -0.017789 -3.7e-5 -3.7e-5 +P 0.93824 0.93824 9.65294 -0.070798 -0.070798 -0.025456 +P 0.93824 9.65294 0.93824 -0.070798 -0.025456 -0.070798 +P 9.65294 0.93824 0.93824 -0.025456 -0.070798 -0.070798 +P 0.87499 6.71203 3.79468 -0.016264 -0.00538 0.027458 +P 0.87499 3.79468 6.71203 -0.016264 0.027458 -0.00538 +P 6.71203 0.87499 3.79468 -0.00538 -0.016264 0.027458 +P 3.79468 0.87499 6.71203 0.027458 -0.016264 -0.00538 +P 6.71203 3.79468 0.87499 -0.00538 0.027458 -0.016264 +P 3.79468 6.71203 0.87499 0.027458 -0.00538 -0.016264 +P 9.61765 3.76821 3.76821 0.041829 -0.009725 -0.009725 +P 3.76821 9.61765 3.76821 -0.009725 0.041829 -0.009725 +P 3.76821 3.76821 9.61765 -0.009725 -0.009725 0.041829 +P 0.8831 0.8831 3.80444 0.008124 0.008124 0.074841 +P 0.8831 3.80444 0.8831 0.008124 0.074841 0.008124 +P 3.80444 0.8831 0.8831 0.074841 0.008124 0.008124 +P 3.80532 3.80532 3.80532 -0.004439 -0.004439 -0.004439 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.8167905 stress="-2.04783 1.9061 1.9061 1.9061 -2.04783 1.9061 1.9061 1.9061 -2.04783" pbc="T T T" +In 11.18938 8.19367 8.19367 -0.016842 0.013465 0.013465 +In 8.19367 11.18938 8.19367 0.013465 -0.016842 0.013465 +In 8.19367 8.19367 11.18938 0.013465 0.013465 -0.016842 +In 8.20207 8.20207 5.29611 -0.007771 -0.007771 0.003393 +In 8.20207 5.29611 8.20207 -0.007771 0.003393 -0.007771 +In 5.29611 8.20207 8.20207 0.003393 -0.007771 -0.007771 +In 11.33893 11.33893 11.33893 -0.033174 -0.033174 -0.033174 +In 11.11991 11.11991 5.24963 -0.002466 -0.002466 0.018069 +In 11.11991 5.24963 11.11991 -0.002466 0.018069 -0.002466 +In 5.24963 11.11991 11.11991 0.018069 -0.002466 -0.002466 +In 11.11524 5.19014 5.19014 -0.018573 0.032439 0.032439 +In 5.19014 11.11524 5.19014 0.032439 -0.018573 0.032439 +In 5.19014 5.19014 11.11524 0.032439 0.032439 -0.018573 +In 5.26889 5.26889 5.26889 -0.001771 -0.001771 -0.001771 +In 2.3543 11.12649 8.1977 0.00725 -0.011688 -0.010072 +In 2.3543 8.1977 11.12649 0.00725 -0.010072 -0.011688 +In 11.12649 2.3543 8.1977 -0.011688 0.00725 -0.010072 +In 11.12649 8.1977 2.3543 -0.011688 -0.010072 0.00725 +In 8.1977 2.3543 11.12649 -0.010072 0.00725 -0.011688 +In 8.1977 11.12649 2.3543 -0.010072 -0.011688 0.00725 +In 2.32891 8.17347 5.26567 -0.004276 -0.014886 0.024365 +In 2.32891 5.26567 8.17347 -0.004276 0.024365 -0.014886 +In 8.17347 2.32891 5.26567 -0.014886 -0.004276 0.024365 +In 5.26567 2.32891 8.17347 0.024365 -0.004276 -0.014886 +In 8.17347 5.26567 2.32891 -0.014886 0.024365 -0.004276 +In 5.26567 8.17347 2.32891 0.024365 -0.014886 -0.004276 +In 2.36645 2.36645 11.14832 -9.0e-6 -9.0e-6 -0.060024 +In 2.36645 11.14832 2.36645 -9.0e-6 -0.060024 -9.0e-6 +In 11.14832 2.36645 2.36645 -0.060024 -9.0e-6 -9.0e-6 +In 2.34355 2.34355 5.26631 0.023524 0.023524 0.0342 +In 2.34355 5.26631 2.34355 0.023524 0.0342 0.023524 +In 5.26631 2.34355 2.34355 0.0342 0.023524 0.023524 +P 8.58229 8.58229 8.58229 0.001536 0.001536 0.001536 +P 9.888 9.888 9.888 -0.008595 -0.008595 -0.008595 +P 9.72638 6.66765 6.66765 -0.014922 0.019896 0.019896 +P 6.66765 9.72638 6.66765 0.019896 -0.014922 0.019896 +P 6.66765 6.66765 9.72638 0.019896 0.019896 -0.014922 +P 0.88859 9.68237 6.71864 -0.01148 -0.011238 0.01299 +P 0.88859 6.71864 9.68237 -0.01148 0.01299 -0.011238 +P 9.68237 0.88859 6.71864 -0.011238 -0.01148 0.01299 +P 9.68237 6.71864 0.88859 -0.011238 0.01299 -0.01148 +P 6.71864 0.88859 9.68237 0.01299 -0.01148 -0.011238 +P 6.71864 9.68237 0.88859 0.01299 -0.011238 -0.01148 +P 9.65542 9.65542 3.80517 -0.000705 -0.000705 0.006872 +P 9.65542 3.80517 9.65542 -0.000705 0.006872 -0.000705 +P 3.80517 9.65542 9.65542 0.006872 -0.000705 -0.000705 +P 6.73752 6.73752 3.81039 -0.001247 -0.001247 0.011914 +P 6.73752 3.81039 6.73752 -0.001247 0.011914 -0.001247 +P 3.81039 6.73752 6.73752 0.011914 -0.001247 -0.001247 +P 0.93447 0.93447 9.65169 -0.047668 -0.047668 -0.025471 +P 0.93447 9.65169 0.93447 -0.047668 -0.025471 -0.047668 +P 9.65169 0.93447 0.93447 -0.025471 -0.047668 -0.047668 +P 0.87392 6.71181 3.79637 -0.004419 0.001224 0.018059 +P 0.87392 3.79637 6.71181 -0.004419 0.018059 0.001224 +P 6.71181 0.87392 3.79637 0.001224 -0.004419 0.018059 +P 3.79637 0.87392 6.71181 0.018059 -0.004419 0.001224 +P 6.71181 3.79637 0.87392 0.001224 0.018059 -0.004419 +P 3.79637 6.71181 0.87392 0.018059 0.001224 -0.004419 +P 9.61862 3.76904 3.76904 0.010101 -0.002683 -0.002683 +P 3.76904 9.61862 3.76904 -0.002683 0.010101 -0.002683 +P 3.76904 3.76904 9.61862 -0.002683 -0.002683 0.010101 +P 0.88362 0.88362 3.80848 0.006558 0.006558 0.030189 +P 0.88362 3.80848 0.88362 0.006558 0.030189 0.006558 +P 3.80848 0.88362 0.88362 0.030189 0.006558 0.006558 +P 3.8051 3.8051 3.8051 0.004773 0.004773 0.004773 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.81982596 stress="-2.03972 1.91649 1.91649 1.91649 -2.03972 1.91649 1.91649 1.91649 -2.03972" pbc="T T T" +In 11.18718 8.19411 8.19411 0.00276 0.021095 0.021095 +In 8.19411 11.18718 8.19411 0.021095 0.00276 0.021095 +In 8.19411 8.19411 11.18718 0.021095 0.021095 0.00276 +In 8.20091 8.20091 5.29748 0.00537 0.00537 -0.016787 +In 8.20091 5.29748 8.20091 0.00537 -0.016787 0.00537 +In 5.29748 8.20091 8.20091 -0.016787 0.00537 0.00537 +In 11.33625 11.33625 11.33625 -0.015211 -0.015211 -0.015211 +In 11.11971 11.11971 5.25114 -2.2e-5 -2.2e-5 0.010069 +In 11.11971 5.25114 11.11971 -2.2e-5 0.010069 -2.2e-5 +In 5.25114 11.11971 11.11971 0.010069 -2.2e-5 -2.2e-5 +In 11.11491 5.19359 5.19359 -0.030931 0.003238 0.003238 +In 5.19359 11.11491 5.19359 0.003238 -0.030931 0.003238 +In 5.19359 5.19359 11.11491 0.003238 0.003238 -0.030931 +In 5.26899 5.26899 5.26899 -0.006977 -0.006977 -0.006977 +In 2.35418 11.1264 8.19673 0.013491 -0.018372 -0.004473 +In 2.35418 8.19673 11.1264 0.013491 -0.004473 -0.018372 +In 11.1264 2.35418 8.19673 -0.018372 0.013491 -0.004473 +In 11.1264 8.19673 2.35418 -0.018372 -0.004473 0.013491 +In 8.19673 2.35418 11.1264 -0.004473 0.013491 -0.018372 +In 8.19673 11.1264 2.35418 -0.004473 -0.018372 0.013491 +In 2.32832 8.17035 5.26919 -0.000403 0.02586 -0.013356 +In 2.32832 5.26919 8.17035 -0.000403 -0.013356 0.02586 +In 8.17035 2.32832 5.26919 0.02586 -0.000403 -0.013356 +In 5.26919 2.32832 8.17035 -0.013356 -0.000403 0.02586 +In 8.17035 5.26919 2.32832 0.02586 -0.013356 -0.000403 +In 5.26919 8.17035 2.32832 -0.013356 0.02586 -0.000403 +In 2.36491 2.36491 11.14432 0.000974 0.000974 -0.026872 +In 2.36491 11.14432 2.36491 0.000974 -0.026872 0.000974 +In 11.14432 2.36491 2.36491 -0.026872 0.000974 0.000974 +In 2.34529 2.34529 5.26799 0.015302 0.015302 0.035361 +In 2.34529 5.26799 2.34529 0.015302 0.035361 0.015302 +In 5.26799 2.34529 2.34529 0.035361 0.015302 0.015302 +P 8.58167 8.58167 8.58167 0.018341 0.018341 0.018341 +P 9.88935 9.88935 9.88935 -0.049603 -0.049603 -0.049603 +P 9.72584 6.66892 6.66892 -0.022933 0.017947 0.017947 +P 6.66892 9.72584 6.66892 0.017947 -0.022933 0.017947 +P 6.66892 6.66892 9.72584 0.017947 0.017947 -0.022933 +P 0.8879 9.68216 6.71901 -0.010573 -0.020445 0.01871 +P 0.8879 6.71901 9.68216 -0.010573 0.01871 -0.020445 +P 9.68216 0.8879 6.71901 -0.020445 -0.010573 0.01871 +P 9.68216 6.71901 0.8879 -0.020445 0.01871 -0.010573 +P 6.71901 0.8879 9.68216 0.01871 -0.010573 -0.020445 +P 6.71901 9.68216 0.8879 0.01871 -0.020445 -0.010573 +P 9.65592 9.65592 3.80598 -0.01119 -0.01119 0.004864 +P 9.65592 3.80598 9.65592 -0.01119 0.004864 -0.01119 +P 3.80598 9.65592 9.65592 0.004864 -0.01119 -0.01119 +P 6.73754 6.73754 3.80923 -0.002571 -0.002571 0.045509 +P 6.73754 3.80923 6.73754 -0.002571 0.045509 -0.002571 +P 3.80923 6.73754 6.73754 0.045509 -0.002571 -0.002571 +P 0.93027 0.93027 9.65029 -0.021819 -0.021819 -0.025784 +P 0.93027 9.65029 0.93027 -0.021819 -0.025784 -0.021819 +P 9.65029 0.93027 0.93027 -0.025784 -0.021819 -0.021819 +P 0.87274 6.71157 3.79826 0.008808 0.008612 0.007554 +P 0.87274 3.79826 6.71157 0.008808 0.007554 0.008612 +P 6.71157 0.87274 3.79826 0.008612 0.008808 0.007554 +P 3.79826 0.87274 6.71157 0.007554 0.008808 0.008612 +P 6.71157 3.79826 0.87274 0.008612 0.007554 0.008808 +P 3.79826 6.71157 0.87274 0.007554 0.008612 0.008808 +P 9.61971 3.76996 3.76996 -0.024767 0.005106 0.005106 +P 3.76996 9.61971 3.76996 0.005106 -0.024767 0.005106 +P 3.76996 3.76996 9.61971 0.005106 0.005106 -0.024767 +P 0.88419 0.88419 3.81297 0.004639 0.004639 -0.018998 +P 0.88419 3.81297 0.88419 0.004639 -0.018998 0.004639 +P 3.81297 0.88419 0.88419 -0.018998 0.004639 0.004639 +P 3.80485 3.80485 3.80485 0.014995 0.014995 0.014995 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82253726 stress="-1.99979 1.89899 1.89899 1.89899 -1.99979 1.89899 1.89899 1.89899 -1.99979" pbc="T T T" +In 11.18667 8.19554 8.19554 0.007258 0.01 0.01 +In 8.19554 11.18667 8.19554 0.01 0.007258 0.01 +In 8.19554 8.19554 11.18667 0.01 0.01 0.007258 +In 8.20087 8.20087 5.29687 0.00368 0.00368 -0.009964 +In 8.20087 5.29687 8.20087 0.00368 -0.009964 0.00368 +In 5.29687 8.20087 8.20087 -0.009964 0.00368 0.00368 +In 11.33448 11.33448 11.33448 -0.016731 -0.016731 -0.016731 +In 11.11965 11.11965 5.25223 0.004186 0.004186 0.003274 +In 11.11965 5.25223 11.11965 0.004186 0.003274 0.004186 +In 5.25223 11.11965 11.11965 0.003274 0.004186 0.004186 +In 11.11291 5.19486 5.19486 -0.022901 0.002361 0.002361 +In 5.19486 11.11291 5.19486 0.002361 -0.022901 0.002361 +In 5.19486 5.19486 11.11291 0.002361 0.002361 -0.022901 +In 5.2686 5.2686 5.2686 -0.002672 -0.002672 -0.002672 +In 2.35497 11.12525 8.19615 0.01004 -0.013213 -0.005837 +In 2.35497 8.19615 11.12525 0.01004 -0.005837 -0.013213 +In 11.12525 2.35497 8.19615 -0.013213 0.01004 -0.005837 +In 11.12525 8.19615 2.35497 -0.013213 -0.005837 0.01004 +In 8.19615 2.35497 11.12525 -0.005837 0.01004 -0.013213 +In 8.19615 11.12525 2.35497 -0.005837 -0.013213 0.01004 +In 2.32811 8.17097 5.26947 0.005768 0.015602 -0.002896 +In 2.32811 5.26947 8.17097 0.005768 -0.002896 0.015602 +In 8.17097 2.32811 5.26947 0.015602 0.005768 -0.002896 +In 5.26947 2.32811 8.17097 -0.002896 0.005768 0.015602 +In 8.17097 5.26947 2.32811 0.015602 -0.002896 0.005768 +In 5.26947 8.17097 2.32811 -0.002896 0.015602 0.005768 +In 2.36449 2.36449 11.14143 -0.006106 -0.006106 -0.015532 +In 2.36449 11.14143 2.36449 -0.006106 -0.015532 -0.006106 +In 11.14143 2.36449 2.36449 -0.015532 -0.006106 -0.006106 +In 2.34677 2.34677 5.27069 0.005321 0.005321 0.016484 +In 2.34677 5.27069 2.34677 0.005321 0.016484 0.005321 +In 5.27069 2.34677 2.34677 0.016484 0.005321 0.005321 +P 8.5826 8.5826 8.5826 -0.01824 -0.01824 -0.01824 +P 9.88673 9.88673 9.88673 -0.007329 -0.007329 -0.007329 +P 9.72427 6.67042 6.67042 -0.012899 0.016298 0.016298 +P 6.67042 9.72427 6.67042 0.016298 -0.012899 0.016298 +P 6.67042 6.67042 9.72427 0.016298 0.016298 -0.012899 +P 0.88704 9.68084 6.72027 -0.00425 -0.009339 0.009023 +P 0.88704 6.72027 9.68084 -0.00425 0.009023 -0.009339 +P 9.68084 0.88704 6.72027 -0.009339 -0.00425 0.009023 +P 9.68084 6.72027 0.88704 -0.009339 0.009023 -0.00425 +P 6.72027 0.88704 9.68084 0.009023 -0.00425 -0.009339 +P 6.72027 9.68084 0.88704 0.009023 -0.009339 -0.00425 +P 9.65539 9.65539 3.80653 -0.004288 -0.004288 0.006315 +P 9.65539 3.80653 9.65539 -0.004288 0.006315 -0.004288 +P 3.80653 9.65539 9.65539 0.006315 -0.004288 -0.004288 +P 6.73738 6.73738 3.81166 -0.00166 -0.00166 0.017258 +P 6.73738 3.81166 6.73738 -0.00166 0.017258 -0.00166 +P 3.81166 6.73738 6.73738 0.017258 -0.00166 -0.00166 +P 0.92763 0.92763 9.64827 -0.007443 -0.007443 -0.019464 +P 0.92763 9.64827 0.92763 -0.007443 -0.019464 -0.007443 +P 9.64827 0.92763 0.92763 -0.019464 -0.007443 -0.007443 +P 0.87291 6.71202 3.79932 -0.000711 0.007412 0.007274 +P 0.87291 3.79932 6.71202 -0.000711 0.007274 0.007412 +P 6.71202 0.87291 3.79932 0.007412 -0.000711 0.007274 +P 3.79932 0.87291 6.71202 0.007274 -0.000711 0.007412 +P 6.71202 3.79932 0.87291 0.007412 0.007274 -0.000711 +P 3.79932 6.71202 0.87291 0.007274 0.007412 -0.000711 +P 9.61852 3.77056 3.77056 -0.015427 0.002849 0.002849 +P 3.77056 9.61852 3.77056 0.002849 -0.015427 0.002849 +P 3.77056 3.77056 9.61852 0.002849 0.002849 -0.015427 +P 0.88466 0.88466 3.8132 0.005314 0.005314 -0.016747 +P 0.88466 3.8132 0.88466 0.005314 -0.016747 0.005314 +P 3.8132 0.88466 0.88466 -0.016747 0.005314 0.005314 +P 3.80569 3.80569 3.80569 0.00855 0.00855 0.00855 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82340449 stress="-1.95945 1.88326 1.88326 1.88326 -1.95945 1.88326 1.88326 1.88326 -1.95945" pbc="T T T" +In 11.18618 8.19689 8.19689 0.01166 -0.000448 -0.000448 +In 8.19689 11.18618 8.19689 -0.000448 0.01166 -0.000448 +In 8.19689 8.19689 11.18618 -0.000448 -0.000448 0.01166 +In 8.20084 8.20084 5.29631 0.00213 0.00213 -0.003625 +In 8.20084 5.29631 8.20084 0.00213 -0.003625 0.00213 +In 5.29631 8.20084 8.20084 -0.003625 0.00213 0.00213 +In 11.33283 11.33283 11.33283 -0.018058 -0.018058 -0.018058 +In 11.11959 11.11959 5.25325 0.008127 0.008127 -0.003079 +In 11.11959 5.25325 11.11959 0.008127 -0.003079 0.008127 +In 5.25325 11.11959 11.11959 -0.003079 0.008127 0.008127 +In 11.11103 5.19606 5.19606 -0.015378 0.001535 0.001535 +In 5.19606 11.11103 5.19606 0.001535 -0.015378 0.001535 +In 5.19606 5.19606 11.11103 0.001535 0.001535 -0.015378 +In 5.26823 5.26823 5.26823 0.001363 0.001363 0.001363 +In 2.35571 11.12417 8.19561 0.006789 -0.008397 -0.007076 +In 2.35571 8.19561 11.12417 0.006789 -0.007076 -0.008397 +In 11.12417 2.35571 8.19561 -0.008397 0.006789 -0.007076 +In 11.12417 8.19561 2.35571 -0.008397 -0.007076 0.006789 +In 8.19561 2.35571 11.12417 -0.007076 0.006789 -0.008397 +In 8.19561 11.12417 2.35571 -0.007076 -0.008397 0.006789 +In 2.32791 8.17154 5.26973 0.011524 0.00609 0.006836 +In 2.32791 5.26973 8.17154 0.011524 0.006836 0.00609 +In 8.17154 2.32791 5.26973 0.00609 0.011524 0.006836 +In 5.26973 2.32791 8.17154 0.006836 0.011524 0.00609 +In 8.17154 5.26973 2.32791 0.00609 0.006836 0.011524 +In 5.26973 8.17154 2.32791 0.006836 0.00609 0.011524 +In 2.3641 2.3641 11.13871 -0.012685 -0.012685 -0.004948 +In 2.3641 11.13871 2.3641 -0.012685 -0.004948 -0.012685 +In 11.13871 2.3641 2.3641 -0.004948 -0.012685 -0.012685 +In 2.34816 2.34816 5.27322 -0.003978 -0.003978 -0.001115 +In 2.34816 5.27322 2.34816 -0.003978 -0.001115 -0.003978 +In 5.27322 2.34816 2.34816 -0.001115 -0.003978 -0.003978 +P 8.58348 8.58348 8.58348 -0.05332 -0.05332 -0.05332 +P 9.88427 9.88427 9.88427 0.032964 0.032964 0.032964 +P 9.7228 6.67182 6.67182 -0.003497 0.014775 0.014775 +P 6.67182 9.7228 6.67182 0.014775 -0.003497 0.014775 +P 6.67182 6.67182 9.7228 0.014775 0.014775 -0.003497 +P 0.88623 9.6796 6.72146 0.001738 0.001123 -0.000124 +P 0.88623 6.72146 9.6796 0.001738 -0.000124 0.001123 +P 9.6796 0.88623 6.72146 0.001123 0.001738 -0.000124 +P 9.6796 6.72146 0.88623 0.001123 -0.000124 0.001738 +P 6.72146 0.88623 9.6796 -0.000124 0.001738 0.001123 +P 6.72146 9.6796 0.88623 -0.000124 0.001123 0.001738 +P 9.6549 9.6549 3.80705 0.002194 0.002194 0.00766 +P 9.6549 3.80705 9.6549 0.002194 0.00766 0.002194 +P 3.80705 9.6549 9.6549 0.00766 0.002194 0.002194 +P 6.73724 6.73724 3.81394 -0.000797 -0.000797 -0.009225 +P 6.73724 3.81394 6.73724 -0.000797 -0.009225 -0.000797 +P 3.81394 6.73724 6.73724 -0.009225 -0.000797 -0.000797 +P 0.92514 0.92514 9.64638 0.005993 0.005993 -0.013671 +P 0.92514 9.64638 0.92514 0.005993 -0.013671 0.005993 +P 9.64638 0.92514 0.92514 -0.013671 0.005993 0.005993 +P 0.87307 6.71244 3.8003 -0.009649 0.006287 0.006992 +P 0.87307 3.8003 6.71244 -0.009649 0.006992 0.006287 +P 6.71244 0.87307 3.8003 0.006287 -0.009649 0.006992 +P 3.8003 0.87307 6.71244 0.006992 -0.009649 0.006287 +P 6.71244 3.8003 0.87307 0.006287 0.006992 -0.009649 +P 3.8003 6.71244 0.87307 0.006992 0.006287 -0.009649 +P 9.61741 3.77113 3.77113 -0.006663 0.000737 0.000737 +P 3.77113 9.61741 3.77113 0.000737 -0.006663 0.000737 +P 3.77113 3.77113 9.61741 0.000737 0.000737 -0.006663 +P 0.88509 0.88509 3.81342 0.00587 0.00587 -0.014671 +P 0.88509 3.81342 0.88509 0.00587 -0.014671 0.00587 +P 3.81342 0.88509 0.88509 -0.014671 0.00587 0.00587 +P 3.80649 3.80649 3.80649 0.002432 0.002432 0.002432 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82456606 stress="-2.00434 1.86307 1.86307 1.86307 -2.00434 1.86307 1.86307 1.86307 -2.00434" pbc="T T T" +In 11.18678 8.19755 8.19755 -0.004642 0.006186 0.006186 +In 8.19755 11.18678 8.19755 0.006186 -0.004642 0.006186 +In 8.19755 8.19755 11.18678 0.006186 0.006186 -0.004642 +In 8.20098 8.20098 5.29575 -0.000418 -0.000418 -0.002458 +In 8.20098 5.29575 8.20098 -0.000418 -0.002458 -0.000418 +In 5.29575 8.20098 8.20098 -0.002458 -0.000418 -0.000418 +In 11.33065 11.33065 11.33065 0.004528 0.004528 0.004528 +In 11.12015 11.12015 5.25356 0.010753 0.010753 -0.005957 +In 11.12015 5.25356 11.12015 0.010753 -0.005957 0.010753 +In 5.25356 11.12015 11.12015 -0.005957 0.010753 0.010753 +In 11.10894 5.19679 5.19679 -0.008326 0.003453 0.003453 +In 5.19679 11.10894 5.19679 0.003453 -0.008326 0.003453 +In 5.19679 5.19679 11.10894 0.003453 0.003453 -0.008326 +In 5.26813 5.26813 5.26813 0.003214 0.003214 0.003214 +In 2.35659 11.12299 8.19481 0.003758 -0.003027 -0.003651 +In 2.35659 8.19481 11.12299 0.003758 -0.003651 -0.003027 +In 11.12299 2.35659 8.19481 -0.003027 0.003758 -0.003651 +In 11.12299 8.19481 2.35659 -0.003027 -0.003651 0.003758 +In 8.19481 2.35659 11.12299 -0.003651 0.003758 -0.003027 +In 8.19481 11.12299 2.35659 -0.003651 -0.003027 0.003758 +In 2.32865 8.17229 5.27037 0.004772 -0.000741 0.006828 +In 2.32865 5.27037 8.17229 0.004772 0.006828 -0.000741 +In 8.17229 2.32865 5.27037 -0.000741 0.004772 0.006828 +In 5.27037 2.32865 8.17229 0.006828 0.004772 -0.000741 +In 8.17229 5.27037 2.32865 -0.000741 0.006828 0.004772 +In 5.27037 8.17229 2.32865 0.006828 -0.000741 0.004772 +In 2.36297 2.36297 11.13694 -0.009196 -0.009196 -0.004292 +In 2.36297 11.13694 2.36297 -0.009196 -0.004292 -0.009196 +In 11.13694 2.36297 2.36297 -0.004292 -0.009196 -0.009196 +In 2.34859 2.34859 5.27445 -0.00576 -0.00576 -0.003173 +In 2.34859 5.27445 2.34859 -0.00576 -0.003173 -0.00576 +In 5.27445 2.34859 2.34859 -0.003173 -0.00576 -0.00576 +P 8.58004 8.58004 8.58004 -0.011165 -0.011165 -0.011165 +P 9.88539 9.88539 9.88539 -0.02819 -0.02819 -0.02819 +P 9.72177 6.67363 6.67363 0.003769 0.007774 0.007774 +P 6.67363 9.72177 6.67363 0.007774 0.003769 0.007774 +P 6.67363 6.67363 9.72177 0.007774 0.007774 0.003769 +P 0.88593 9.67904 6.72207 0.006219 0.006135 -0.008302 +P 0.88593 6.72207 9.67904 0.006219 -0.008302 0.006135 +P 9.67904 0.88593 6.72207 0.006135 0.006219 -0.008302 +P 9.67904 6.72207 0.88593 0.006135 -0.008302 0.006219 +P 6.72207 0.88593 9.67904 -0.008302 0.006219 0.006135 +P 6.72207 9.67904 0.88593 -0.008302 0.006135 0.006219 +P 9.6548 9.6548 3.80788 0.006739 0.006739 0.005701 +P 9.6548 3.80788 9.6548 0.006739 0.005701 0.006739 +P 3.80788 9.6548 9.6548 0.005701 0.006739 0.006739 +P 6.73711 6.73711 3.81446 0.001034 0.001034 -0.011386 +P 6.73711 3.81446 6.73711 0.001034 -0.011386 0.001034 +P 3.81446 6.73711 6.73711 -0.011386 0.001034 0.001034 +P 0.92429 0.92429 9.6444 0.004124 0.004124 -0.006983 +P 0.92429 9.6444 0.92429 0.004124 -0.006983 0.004124 +P 9.6444 0.92429 0.92429 -0.006983 0.004124 0.004124 +P 0.87245 6.71312 3.80132 -0.006183 0.000616 0.007823 +P 0.87245 3.80132 6.71312 -0.006183 0.007823 0.000616 +P 6.71312 0.87245 3.80132 0.000616 -0.006183 0.007823 +P 3.80132 0.87245 6.71312 0.007823 -0.006183 0.000616 +P 6.71312 3.80132 0.87245 0.000616 0.007823 -0.006183 +P 3.80132 6.71312 0.87245 0.007823 0.000616 -0.006183 +P 9.61635 3.77148 3.77148 0.005773 -0.004575 -0.004575 +P 3.77148 9.61635 3.77148 -0.004575 0.005773 -0.004575 +P 3.77148 3.77148 9.61635 -0.004575 -0.004575 0.005773 +P 0.88574 0.88574 3.81247 0.002318 0.002318 -0.007462 +P 0.88574 3.81247 0.88574 0.002318 -0.007462 0.002318 +P 3.81247 0.88574 0.88574 -0.007462 0.002318 0.002318 +P 3.80708 3.80708 3.80708 -0.00231 -0.00231 -0.00231 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82465183 stress="-2.01219 1.85741 1.85741 1.85741 -2.01219 1.85741 1.85741 1.85741 -2.01219" pbc="T T T" +In 11.18696 8.19775 8.19775 -0.009456 0.007701 0.007701 +In 8.19775 11.18696 8.19775 0.007701 -0.009456 0.007701 +In 8.19775 8.19775 11.18696 0.007701 0.007701 -0.009456 +In 8.20102 8.20102 5.29558 -0.001255 -0.001255 -0.001822 +In 8.20102 5.29558 8.20102 -0.001255 -0.001822 -0.001255 +In 5.29558 8.20102 8.20102 -0.001822 -0.001255 -0.001255 +In 11.33002 11.33002 11.33002 0.012253 0.012253 0.012253 +In 11.12031 11.12031 5.25365 0.011339 0.011339 -0.007025 +In 11.12031 5.25365 11.12031 0.011339 -0.007025 0.011339 +In 5.25365 11.12031 11.12031 -0.007025 0.011339 0.011339 +In 11.10833 5.197 5.197 -0.005534 0.003724 0.003724 +In 5.197 11.10833 5.197 0.003724 -0.005534 0.003724 +In 5.197 5.197 11.10833 0.003724 0.003724 -0.005534 +In 5.26811 5.26811 5.26811 0.003826 0.003826 0.003826 +In 2.35685 11.12265 8.19458 0.002534 -0.000971 -0.002349 +In 2.35685 8.19458 11.12265 0.002534 -0.002349 -0.000971 +In 11.12265 2.35685 8.19458 -0.000971 0.002534 -0.002349 +In 11.12265 8.19458 2.35685 -0.000971 -0.002349 0.002534 +In 8.19458 2.35685 11.12265 -0.002349 0.002534 -0.000971 +In 8.19458 11.12265 2.35685 -0.002349 -0.000971 0.002534 +In 2.32886 8.1725 5.27055 0.002556 -0.00306 0.006553 +In 2.32886 5.27055 8.1725 0.002556 0.006553 -0.00306 +In 8.1725 2.32886 5.27055 -0.00306 0.002556 0.006553 +In 5.27055 2.32886 8.1725 0.006553 0.002556 -0.00306 +In 8.1725 5.27055 2.32886 -0.00306 0.006553 0.002556 +In 5.27055 8.1725 2.32886 0.006553 -0.00306 0.002556 +In 2.36264 2.36264 11.13642 -0.007743 -0.007743 -0.003351 +In 2.36264 11.13642 2.36264 -0.007743 -0.003351 -0.007743 +In 11.13642 2.36264 2.36264 -0.003351 -0.007743 -0.007743 +In 2.34872 2.34872 5.27481 -0.006493 -0.006493 -0.004206 +In 2.34872 5.27481 2.34872 -0.006493 -0.004206 -0.006493 +In 5.27481 2.34872 2.34872 -0.004206 -0.006493 -0.006493 +P 8.57905 8.57905 8.57905 0.000698 0.000698 0.000698 +P 9.88572 9.88572 9.88572 -0.045511 -0.045511 -0.045511 +P 9.72148 6.67415 6.67415 0.005885 0.005692 0.005692 +P 6.67415 9.72148 6.67415 0.005692 0.005885 0.005692 +P 6.67415 6.67415 9.72148 0.005692 0.005692 0.005885 +P 0.88585 9.67888 6.72224 0.007558 0.007571 -0.0106 +P 0.88585 6.72224 9.67888 0.007558 -0.0106 0.007571 +P 9.67888 0.88585 6.72224 0.007571 0.007558 -0.0106 +P 9.67888 6.72224 0.88585 0.007571 -0.0106 0.007558 +P 6.72224 0.88585 9.67888 -0.0106 0.007558 0.007571 +P 6.72224 9.67888 0.88585 -0.0106 0.007571 0.007558 +P 9.65477 9.65477 3.80812 0.007958 0.007958 0.005128 +P 9.65477 3.80812 9.65477 0.007958 0.005128 0.007958 +P 3.80812 9.65477 9.65477 0.005128 0.007958 0.007958 +P 6.73707 6.73707 3.81461 0.00161 0.00161 -0.012022 +P 6.73707 3.81461 6.73707 0.00161 -0.012022 0.00161 +P 3.81461 6.73707 6.73707 -0.012022 0.00161 0.00161 +P 0.92404 0.92404 9.64382 0.00362 0.00362 -0.005008 +P 0.92404 9.64382 0.92404 0.00362 -0.005008 0.00362 +P 9.64382 0.92404 0.92404 -0.005008 0.00362 0.00362 +P 0.87227 6.71332 3.80162 -0.005237 -0.000978 0.008024 +P 0.87227 3.80162 6.71332 -0.005237 0.008024 -0.000978 +P 6.71332 0.87227 3.80162 -0.000978 -0.005237 0.008024 +P 3.80162 0.87227 6.71332 0.008024 -0.005237 -0.000978 +P 6.71332 3.80162 0.87227 -0.000978 0.008024 -0.005237 +P 3.80162 6.71332 0.87227 0.008024 -0.000978 -0.005237 +P 9.61604 3.77158 3.77158 0.009245 -0.006037 -0.006037 +P 3.77158 9.61604 3.77158 -0.006037 0.009245 -0.006037 +P 3.77158 3.77158 9.61604 -0.006037 -0.006037 0.009245 +P 0.88593 0.88593 3.81219 0.001198 0.001198 -0.005331 +P 0.88593 3.81219 0.88593 0.001198 -0.005331 0.001198 +P 3.81219 0.88593 0.88593 -0.005331 0.001198 0.001198 +P 3.80725 3.80725 3.80725 -0.003604 -0.003604 -0.003604 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.61284004 stress="1.20648 -1.02648 -1.02648 -1.02648 1.20648 -1.02648 -1.02648 -1.02648 1.20648" pbc="T T T" +In 0.15889 8.78064 8.78064 -0.017441 0.007528 0.007528 +In 8.78064 0.15889 8.78064 0.007528 -0.017441 0.007528 +In 8.78064 8.78064 0.15889 0.007528 0.007528 -0.017441 +In 8.78064 8.78064 5.69487 0.004658 0.004658 0.084469 +In 8.78064 5.69487 8.78064 0.004658 0.084469 0.004658 +In 5.69487 8.78064 8.78064 0.084469 0.004658 0.004658 +In 11.69737 11.69737 11.69737 0.03287 0.03287 0.03287 +In 0.00748 0.00748 5.84628 0.039056 0.039056 0.019327 +In 0.00748 5.84628 0.00748 0.039056 0.019327 0.039056 +In 5.84628 0.00748 0.00748 0.019327 0.039056 0.039056 +In 11.69737 5.8639 5.8639 0.028154 -0.000793 -0.000793 +In 5.8639 11.69737 5.8639 -0.000793 0.028154 -0.000793 +In 5.8639 5.8639 11.69737 -0.000793 -0.000793 0.028154 +In 5.84628 5.84628 5.84628 -0.01313 -0.01313 -0.01313 +In 2.95222 0.02749 8.78765 -0.251427 0.147863 -0.068426 +In 2.95222 8.78765 0.02749 -0.251427 -0.068426 0.147863 +In 0.02749 2.95222 8.78765 0.147863 -0.251427 -0.068426 +In 0.02749 8.78765 2.95222 0.147863 -0.068426 -0.251427 +In 8.78765 2.95222 0.02749 -0.068426 -0.251427 0.147863 +In 8.78765 0.02749 2.95222 -0.068426 0.147863 -0.251427 +In 2.95222 8.77363 5.82627 -0.255628 0.077579 -0.119485 +In 2.95222 5.82627 8.77363 -0.255628 -0.119485 0.077579 +In 8.77363 2.95222 5.82627 0.077579 -0.255628 -0.119485 +In 5.82627 2.95222 8.77363 -0.119485 -0.255628 0.077579 +In 8.77363 5.82627 2.95222 0.077579 -0.119485 -0.255628 +In 5.82627 8.77363 2.95222 -0.119485 0.077579 -0.255628 +In 2.9313 2.9313 0.00273 -0.072588 -0.072588 0.010643 +In 2.9313 0.00273 2.9313 -0.072588 0.010643 -0.072588 +In 0.00273 2.9313 2.9313 0.010643 -0.072588 -0.072588 +In 2.93183 2.93183 5.84909 -0.074249 -0.074249 0.028953 +In 2.93183 5.84909 2.93183 -0.074249 0.028953 -0.074249 +In 5.84909 2.93183 2.93183 0.028953 -0.074249 -0.074249 +P 8.78064 8.78064 8.78064 0.032556 0.032556 0.032556 +P 10.17106 10.17106 10.17106 -0.068747 -0.068747 -0.068747 +P 10.17106 7.39022 7.39022 -0.065939 0.041972 0.041972 +P 7.39022 10.17106 7.39022 0.041972 -0.065939 0.041972 +P 7.39022 7.39022 10.17106 0.041972 0.041972 -0.065939 +P 1.51853 10.27718 7.2841 -0.012479 -0.030508 0.014002 +P 1.51853 7.2841 10.27718 -0.012479 0.014002 -0.030508 +P 10.27718 1.51853 7.2841 -0.030508 -0.012479 0.014002 +P 10.27718 7.2841 1.51853 -0.030508 0.014002 -0.012479 +P 7.2841 1.51853 10.27718 0.014002 -0.012479 -0.030508 +P 7.2841 10.27718 1.51853 0.014002 -0.030508 -0.012479 +P 10.27718 10.27718 4.33523 -0.01564 -0.01564 0.271995 +P 10.27718 4.33523 10.27718 -0.01564 0.271995 -0.01564 +P 4.33523 10.27718 10.27718 0.271995 -0.01564 -0.01564 +P 7.2841 7.2841 4.33523 0.004732 0.004732 0.279474 +P 7.2841 4.33523 7.2841 0.004732 0.279474 0.004732 +P 4.33523 7.2841 7.2841 0.279474 0.004732 0.004732 +P 1.46925 1.46925 10.24812 -0.04277 -0.04277 0.002536 +P 1.46925 10.24812 1.46925 -0.04277 0.002536 -0.04277 +P 10.24812 1.46925 1.46925 0.002536 -0.04277 -0.04277 +P 1.46925 7.31315 4.38451 0.012544 -0.058644 0.149154 +P 1.46925 4.38451 7.31315 0.012544 0.149154 -0.058644 +P 7.31315 1.46925 4.38451 -0.058644 0.012544 0.149154 +P 4.38451 1.46925 7.31315 0.149154 0.012544 -0.058644 +P 7.31315 4.38451 1.46925 -0.058644 0.149154 0.012544 +P 4.38451 7.31315 1.46925 0.149154 -0.058644 0.012544 +P 10.24812 4.38451 4.38451 0.083215 0.102309 0.102309 +P 4.38451 10.24812 4.38451 0.102309 0.083215 0.102309 +P 4.38451 4.38451 10.24812 0.102309 0.102309 0.083215 +P 1.46958 1.46958 4.38418 -0.002961 -0.002961 0.04415 +P 1.46958 4.38418 1.46958 -0.002961 0.04415 -0.002961 +P 4.38418 1.46958 1.46958 0.04415 -0.002961 -0.002961 +P 4.38418 4.38418 4.38418 0.055315 0.055315 0.055315 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69087746 stress="1.27458 0.01067 0.01067 0.01067 1.27458 0.01067 0.01067 0.01067 1.27458" pbc="T T T" +In 0.15728 8.78139 8.78139 0.026602 -0.011908 -0.011908 +In 8.78139 0.15728 8.78139 -0.011908 0.026602 -0.011908 +In 8.78139 8.78139 0.15728 -0.011908 -0.011908 0.026602 +In 8.78226 8.78226 5.7049 0.003402 0.003402 0.003163 +In 8.78226 5.7049 8.78226 0.003402 0.003163 0.003402 +In 5.7049 8.78226 8.78226 0.003163 0.003402 0.003402 +In 11.68657 11.68657 11.68657 0.018617 0.018617 0.018617 +In 0.00856 0.00856 5.8497 0.004835 0.004835 0.006198 +In 0.00856 5.8497 0.00856 0.004835 0.006198 0.004835 +In 5.8497 0.00856 0.00856 0.006198 0.004835 0.004835 +In 11.68508 5.87809 5.87809 -0.00089 -0.003146 -0.003146 +In 5.87809 11.68508 5.87809 -0.003146 -0.00089 -0.003146 +In 5.87809 5.87809 11.68508 -0.003146 -0.003146 -0.00089 +In 5.84733 5.84733 5.84733 -0.000486 -0.000486 -0.000486 +In 2.93131 0.03912 8.78248 -0.003445 0.00696 -0.000509 +In 2.93131 8.78248 0.03912 -0.003445 -0.000509 0.00696 +In 0.03912 2.93131 8.78248 0.00696 -0.003445 -0.000509 +In 0.03912 8.78248 2.93131 0.00696 -0.000509 -0.003445 +In 8.78248 2.93131 0.03912 -0.000509 -0.003445 0.00696 +In 8.78248 0.03912 2.93131 -0.000509 0.00696 -0.003445 +In 2.92873 8.78231 5.81639 0.005974 -0.001385 -0.005287 +In 2.92873 5.81639 8.78231 0.005974 -0.005287 -0.001385 +In 8.78231 2.92873 5.81639 -0.001385 0.005974 -0.005287 +In 5.81639 2.92873 8.78231 -0.005287 0.005974 -0.001385 +In 8.78231 5.81639 2.92873 -0.001385 -0.005287 0.005974 +In 5.81639 8.78231 2.92873 -0.005287 -0.001385 0.005974 +In 2.92715 2.92715 0.00415 -0.001031 -0.001031 -0.000495 +In 2.92715 0.00415 2.92715 -0.001031 -0.000495 -0.001031 +In 0.00415 2.92715 2.92715 -0.000495 -0.001031 -0.001031 +In 2.92736 2.92736 5.85104 0.00076 0.00076 0.006664 +In 2.92736 5.85104 2.92736 0.00076 0.006664 0.00076 +In 5.85104 2.92736 2.92736 0.006664 0.00076 0.00076 +P 8.79758 8.79758 8.79758 0.030189 0.030189 0.030189 +P 10.15542 10.15542 10.15542 -0.005867 -0.005867 -0.005867 +P 10.16243 7.40472 7.40472 -0.004763 0.004952 0.004952 +P 7.40472 10.16243 7.40472 0.004952 -0.004763 0.004952 +P 7.40472 7.40472 10.16243 0.004952 0.004952 -0.004763 +P 1.51017 10.27657 7.28915 0.001963 -0.000261 -0.006689 +P 1.51017 7.28915 10.27657 0.001963 -0.006689 -0.000261 +P 10.27657 1.51017 7.28915 -0.000261 0.001963 -0.006689 +P 10.27657 7.28915 1.51017 -0.000261 -0.006689 0.001963 +P 7.28915 1.51017 10.27657 -0.006689 0.001963 -0.000261 +P 7.28915 10.27657 1.51017 -0.006689 -0.000261 0.001963 +P 10.2767 10.2767 4.35116 -0.010673 -0.010673 -0.003268 +P 10.2767 4.35116 10.2767 -0.010673 -0.003268 -0.010673 +P 4.35116 10.2767 10.2767 -0.003268 -0.010673 -0.010673 +P 7.28955 7.28955 4.34918 -0.008434 -0.008434 -0.010429 +P 7.28955 4.34918 7.28955 -0.008434 -0.010429 -0.008434 +P 4.34918 7.28955 7.28955 -0.010429 -0.008434 -0.008434 +P 1.46018 1.46018 10.25732 -0.002788 -0.002788 -0.004338 +P 1.46018 10.25732 1.46018 -0.002788 -0.004338 -0.002788 +P 10.25732 1.46018 1.46018 -0.004338 -0.002788 -0.002788 +P 1.46294 7.30528 4.39419 -0.000756 -0.010278 0.006117 +P 1.46294 4.39419 7.30528 -0.000756 0.006117 -0.010278 +P 7.30528 1.46294 4.39419 -0.010278 -0.000756 0.006117 +P 4.39419 1.46294 7.30528 0.006117 -0.000756 -0.010278 +P 7.30528 4.39419 1.46294 -0.010278 0.006117 -0.000756 +P 4.39419 7.30528 1.46294 0.006117 -0.010278 -0.000756 +P 10.26071 4.39342 4.39342 -0.005222 -0.003653 -0.003653 +P 4.39342 10.26071 4.39342 -0.003653 -0.005222 -0.003653 +P 4.39342 4.39342 10.26071 -0.003653 -0.003653 -0.005222 +P 1.46707 1.46707 4.38755 0.003119 0.003119 0.000984 +P 1.46707 4.38755 1.46707 0.003119 0.000984 0.003119 +P 4.38755 1.46707 1.46707 0.000984 0.003119 0.003119 +P 4.38676 4.38676 4.38676 0.007664 0.007664 0.007664 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69341382 stress="1.31815 -0.09214 -0.09214 -0.09214 1.31815 -0.09214 -0.09214 -0.09214 1.31815" pbc="T T T" +In 0.16233 8.78056 8.78056 0.016446 -0.017912 -0.017912 +In 8.78056 0.16233 8.78056 -0.017912 0.016446 -0.017912 +In 8.78056 8.78056 0.16233 -0.017912 -0.017912 0.016446 +In 8.78289 8.78289 5.70224 -0.011391 -0.011391 0.01563 +In 8.78289 5.70224 8.78289 -0.011391 0.01563 -0.011391 +In 5.70224 8.78289 8.78289 0.01563 -0.011391 -0.011391 +In 11.68608 11.68608 11.68608 0.020921 0.020921 0.020921 +In 0.00776 0.00776 5.84956 0.000529 0.000529 -0.0036 +In 0.00776 5.84956 0.00776 0.000529 -0.0036 0.000529 +In 5.84956 0.00776 0.00776 -0.0036 0.000529 0.000529 +In 11.68224 5.87998 5.87998 -0.015685 -0.001208 -0.001208 +In 5.87998 11.68224 5.87998 -0.001208 -0.015685 -0.001208 +In 5.87998 5.87998 11.68224 -0.001208 -0.001208 -0.015685 +In 5.84929 5.84929 5.84929 -0.007553 -0.007553 -0.007553 +In 2.9305 0.03997 8.78279 0.005341 0.003426 -0.007841 +In 2.9305 8.78279 0.03997 0.005341 -0.007841 0.003426 +In 0.03997 2.9305 8.78279 0.003426 0.005341 -0.007841 +In 0.03997 8.78279 2.9305 0.003426 -0.007841 0.005341 +In 8.78279 2.9305 0.03997 -0.007841 0.005341 0.003426 +In 8.78279 0.03997 2.9305 -0.007841 0.003426 0.005341 +In 2.92832 8.78208 5.81538 0.003199 0.001094 -0.00857 +In 2.92832 5.81538 8.78208 0.003199 -0.00857 0.001094 +In 8.78208 2.92832 5.81538 0.001094 0.003199 -0.00857 +In 5.81538 2.92832 8.78208 -0.00857 0.003199 0.001094 +In 8.78208 5.81538 2.92832 0.001094 -0.00857 0.003199 +In 5.81538 8.78208 2.92832 -0.00857 0.001094 0.003199 +In 2.92748 2.92748 0.00421 -0.003624 -0.003624 0.001623 +In 2.92748 0.00421 2.92748 -0.003624 0.001623 -0.003624 +In 0.00421 2.92748 2.92748 0.001623 -0.003624 -0.003624 +In 2.92722 2.92722 5.85273 0.00804 0.00804 -0.007192 +In 2.92722 5.85273 2.92722 0.00804 -0.007192 0.00804 +In 5.85273 2.92722 2.92722 -0.007192 0.00804 0.00804 +P 8.80691 8.80691 8.80691 0.029083 0.029083 0.029083 +P 10.15143 10.15143 10.15143 0.00494 0.00494 0.00494 +P 10.15848 7.40807 7.40807 0.01827 0.000689 0.000689 +P 7.40807 10.15848 7.40807 0.000689 0.01827 0.000689 +P 7.40807 7.40807 10.15848 0.000689 0.000689 0.01827 +P 1.51082 10.27824 7.28799 0.00618 -0.009845 -0.006048 +P 1.51082 7.28799 10.27824 0.00618 -0.006048 -0.009845 +P 10.27824 1.51082 7.28799 -0.009845 0.00618 -0.006048 +P 10.27824 7.28799 1.51082 -0.009845 -0.006048 0.00618 +P 7.28799 1.51082 10.27824 -0.006048 0.00618 -0.009845 +P 7.28799 10.27824 1.51082 -0.006048 -0.009845 0.00618 +P 10.27611 10.27611 4.34916 -0.001428 -0.001428 -0.000546 +P 10.27611 4.34916 10.27611 -0.001428 -0.000546 -0.001428 +P 4.34916 10.27611 10.27611 -0.000546 -0.001428 -0.001428 +P 7.28868 7.28868 4.34642 0.00334 0.00334 0.003872 +P 7.28868 4.34642 7.28868 0.00334 0.003872 0.00334 +P 4.34642 7.28868 7.28868 0.003872 0.00334 0.00334 +P 1.45873 1.45873 10.25747 0.001683 0.001683 -0.001573 +P 1.45873 10.25747 1.45873 0.001683 -0.001573 0.001683 +P 10.25747 1.45873 1.45873 -0.001573 0.001683 0.001683 +P 1.46132 7.30487 4.39484 0.003419 -0.006781 0.00191 +P 1.46132 4.39484 7.30487 0.003419 0.00191 -0.006781 +P 7.30487 1.46132 4.39484 -0.006781 0.003419 0.00191 +P 4.39484 1.46132 7.30487 0.00191 0.003419 -0.006781 +P 7.30487 4.39484 1.46132 -0.006781 0.00191 0.003419 +P 4.39484 7.30487 1.46132 0.00191 -0.006781 0.003419 +P 10.26062 4.39324 4.39324 -0.005085 -0.005116 -0.005116 +P 4.39324 10.26062 4.39324 -0.005116 -0.005085 -0.005116 +P 4.39324 4.39324 10.26062 -0.005116 -0.005116 -0.005085 +P 1.46634 1.46634 4.38806 0.009554 0.009554 -0.000817 +P 1.46634 4.38806 1.46634 0.009554 -0.000817 0.009554 +P 4.38806 1.46634 1.46634 -0.000817 0.009554 0.009554 +P 4.38868 4.38868 4.38868 -0.006015 -0.006015 -0.006015 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69420561 stress="1.33798 -0.13345 -0.13345 -0.13345 1.33798 -0.13345 -0.13345 -0.13345 1.33798" pbc="T T T" +In 0.16448 8.78021 8.78021 0.01356 -0.02076 -0.02076 +In 8.78021 0.16448 8.78021 -0.02076 0.01356 -0.02076 +In 8.78021 8.78021 0.16448 -0.02076 -0.02076 0.01356 +In 8.78316 8.78316 5.70111 -0.017566 -0.017566 0.020368 +In 8.78316 5.70111 8.78316 -0.017566 0.020368 -0.017566 +In 5.70111 8.78316 8.78316 0.020368 -0.017566 -0.017566 +In 11.68586 11.68586 11.68586 0.021708 0.021708 0.021708 +In 0.00742 0.00742 5.8495 -0.001728 -0.001728 -0.007758 +In 0.00742 5.8495 0.00742 -0.001728 -0.007758 -0.001728 +In 5.8495 0.00742 0.00742 -0.007758 -0.001728 -0.001728 +In 11.68103 5.88078 5.88078 -0.022445 0.000141 0.000141 +In 5.88078 11.68103 5.88078 0.000141 -0.022445 0.000141 +In 5.88078 5.88078 11.68103 0.000141 0.000141 -0.022445 +In 5.85012 5.85012 5.85012 -0.009746 -0.009746 -0.009746 +In 2.93015 0.04033 8.78293 0.008453 0.002332 -0.010726 +In 2.93015 8.78293 0.04033 0.008453 -0.010726 0.002332 +In 0.04033 2.93015 8.78293 0.002332 0.008453 -0.010726 +In 0.04033 8.78293 2.93015 0.002332 -0.010726 0.008453 +In 8.78293 2.93015 0.04033 -0.010726 0.008453 0.002332 +In 8.78293 0.04033 2.93015 -0.010726 0.002332 0.008453 +In 2.92815 8.78198 5.81496 0.00174 0.002089 -0.010352 +In 2.92815 5.81496 8.78198 0.00174 -0.010352 0.002089 +In 8.78198 2.92815 5.81496 0.002089 0.00174 -0.010352 +In 5.81496 2.92815 8.78198 -0.010352 0.00174 0.002089 +In 8.78198 5.81496 2.92815 0.002089 -0.010352 0.00174 +In 5.81496 8.78198 2.92815 -0.010352 0.002089 0.00174 +In 2.92762 2.92762 0.00424 -0.004601 -0.004601 0.002611 +In 2.92762 0.00424 2.92762 -0.004601 0.002611 -0.004601 +In 0.00424 2.92762 2.92762 0.002611 -0.004601 -0.004601 +In 2.92716 2.92716 5.85345 0.010988 0.010988 -0.012183 +In 2.92716 5.85345 2.92716 0.010988 -0.012183 0.010988 +In 5.85345 2.92716 2.92716 -0.012183 0.010988 0.010988 +P 8.81089 8.81089 8.81089 0.024631 0.024631 0.024631 +P 10.14974 10.14974 10.14974 0.012172 0.012172 0.012172 +P 10.1568 7.4095 7.4095 0.02855 -0.001032 -0.001032 +P 7.4095 10.1568 7.4095 -0.001032 0.02855 -0.001032 +P 7.4095 7.4095 10.1568 -0.001032 -0.001032 0.02855 +P 1.51109 10.27896 7.2875 0.008033 -0.013866 -0.005791 +P 1.51109 7.2875 10.27896 0.008033 -0.005791 -0.013866 +P 10.27896 1.51109 7.2875 -0.013866 0.008033 -0.005791 +P 10.27896 7.2875 1.51109 -0.013866 -0.005791 0.008033 +P 7.2875 1.51109 10.27896 -0.005791 0.008033 -0.013866 +P 7.2875 10.27896 1.51109 -0.005791 -0.013866 0.008033 +P 10.27586 10.27586 4.3483 0.002526 0.002526 0.000592 +P 10.27586 4.3483 10.27586 0.002526 0.000592 0.002526 +P 4.3483 10.27586 10.27586 0.000592 0.002526 0.002526 +P 7.28831 7.28831 4.34524 0.008352 0.008352 0.010051 +P 7.28831 4.34524 7.28831 0.008352 0.010051 0.008352 +P 4.34524 7.28831 7.28831 0.010051 0.008352 0.008352 +P 1.45812 1.45812 10.25754 0.003578 0.003578 -0.000398 +P 1.45812 10.25754 1.45812 0.003578 -0.000398 0.003578 +P 10.25754 1.45812 1.45812 -0.000398 0.003578 0.003578 +P 1.46063 7.3047 4.39512 0.005192 -0.005317 0.000113 +P 1.46063 4.39512 7.3047 0.005192 0.000113 -0.005317 +P 7.3047 1.46063 4.39512 -0.005317 0.005192 0.000113 +P 4.39512 1.46063 7.3047 0.000113 0.005192 -0.005317 +P 7.3047 4.39512 1.46063 -0.005317 0.000113 0.005192 +P 4.39512 7.3047 1.46063 0.000113 -0.005317 0.005192 +P 10.26059 4.39316 4.39316 -0.005088 -0.005687 -0.005687 +P 4.39316 10.26059 4.39316 -0.005687 -0.005088 -0.005687 +P 4.39316 4.39316 10.26059 -0.005687 -0.005687 -0.005088 +P 1.46603 1.46603 4.38828 0.012293 0.012293 -0.001611 +P 1.46603 4.38828 1.46603 0.012293 -0.001611 0.012293 +P 4.38828 1.46603 1.46603 -0.001611 0.012293 0.012293 +P 4.38949 4.38949 4.38949 -0.011822 -0.011822 -0.011822 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69568297 stress="1.34907 -0.13428 -0.13428 -0.13428 1.34907 -0.13428 -0.13428 -0.13428 1.34907" pbc="T T T" +In 0.1667 8.77921 8.77921 0.008002 -0.01765 -0.01765 +In 8.77921 0.1667 8.77921 -0.01765 0.008002 -0.01765 +In 8.77921 8.77921 0.1667 -0.01765 -0.01765 0.008002 +In 8.78279 8.78279 5.70087 -0.014436 -0.014436 0.024514 +In 8.78279 5.70087 8.78279 -0.014436 0.024514 -0.014436 +In 5.70087 8.78279 8.78279 0.024514 -0.014436 -0.014436 +In 11.68643 11.68643 11.68643 0.020937 0.020937 0.020937 +In 0.00708 0.00708 5.84919 -0.00128 -0.00128 -0.008749 +In 0.00708 5.84919 0.00708 -0.00128 -0.008749 -0.00128 +In 5.84919 0.00708 0.00708 -0.008749 -0.00128 -0.00128 +In 11.67928 5.88145 5.88145 -0.022662 -3.7e-5 -3.7e-5 +In 5.88145 11.67928 5.88145 -3.7e-5 -0.022662 -3.7e-5 +In 5.88145 5.88145 11.67928 -3.7e-5 -3.7e-5 -0.022662 +In 5.85047 5.85047 5.85047 -0.010506 -0.010506 -0.010506 +In 2.93015 0.0407 8.78267 0.009535 -0.000603 -0.011354 +In 2.93015 8.78267 0.0407 0.009535 -0.011354 -0.000603 +In 0.0407 2.93015 8.78267 -0.000603 0.009535 -0.011354 +In 0.0407 8.78267 2.93015 -0.000603 -0.011354 0.009535 +In 8.78267 2.93015 0.0407 -0.011354 0.009535 -0.000603 +In 8.78267 0.0407 2.93015 -0.011354 -0.000603 0.009535 +In 2.92807 8.78197 5.81426 0.001844 -0.000174 -0.009331 +In 2.92807 5.81426 8.78197 0.001844 -0.009331 -0.000174 +In 8.78197 2.92807 5.81426 -0.000174 0.001844 -0.009331 +In 5.81426 2.92807 8.78197 -0.009331 0.001844 -0.000174 +In 8.78197 5.81426 2.92807 -0.000174 -0.009331 0.001844 +In 5.81426 8.78197 2.92807 -0.009331 -0.000174 0.001844 +In 2.92758 2.92758 0.00435 -0.004095 -0.004095 0.004054 +In 2.92758 0.00435 2.92758 -0.004095 0.004054 -0.004095 +In 0.00435 2.92758 2.92758 0.004054 -0.004095 -0.004095 +In 2.92749 2.92749 5.85363 0.010408 0.010408 -0.012081 +In 2.92749 5.85363 2.92749 0.010408 -0.012081 0.010408 +In 5.85363 2.92749 2.92749 -0.012081 0.010408 0.010408 +P 8.81498 8.81498 8.81498 0.024389 0.024389 0.024389 +P 10.14876 10.14876 10.14876 0.017006 0.017006 0.017006 +P 10.15639 7.41063 7.41063 0.030214 -0.004042 -0.004042 +P 7.41063 10.15639 7.41063 -0.004042 0.030214 -0.004042 +P 7.41063 7.41063 10.15639 -0.004042 -0.004042 0.030214 +P 1.51159 10.27907 7.2869 0.007942 -0.011153 -0.00616 +P 1.51159 7.2869 10.27907 0.007942 -0.00616 -0.011153 +P 10.27907 1.51159 7.2869 -0.011153 0.007942 -0.00616 +P 10.27907 7.2869 1.51159 -0.011153 -0.00616 0.007942 +P 7.2869 1.51159 10.27907 -0.00616 0.007942 -0.011153 +P 7.2869 10.27907 1.51159 -0.00616 -0.011153 0.007942 +P 10.27574 10.27574 4.34763 0.00039 0.00039 0.004074 +P 10.27574 4.34763 10.27574 0.00039 0.004074 0.00039 +P 4.34763 10.27574 10.27574 0.004074 0.00039 0.00039 +P 7.28828 7.28828 4.34462 0.007072 0.007072 0.010537 +P 7.28828 4.34462 7.28828 0.007072 0.010537 0.007072 +P 4.34462 7.28828 7.28828 0.010537 0.007072 0.007072 +P 1.45773 1.45773 10.25758 0.004036 0.004036 -0.003485 +P 1.45773 10.25758 1.45773 0.004036 -0.003485 0.004036 +P 10.25758 1.45773 1.45773 -0.003485 0.004036 0.004036 +P 1.46024 7.30438 4.39535 0.005952 -0.006883 -2.7e-5 +P 1.46024 4.39535 7.30438 0.005952 -2.7e-5 -0.006883 +P 7.30438 1.46024 4.39535 -0.006883 0.005952 -2.7e-5 +P 4.39535 1.46024 7.30438 -2.7e-5 0.005952 -0.006883 +P 7.30438 4.39535 1.46024 -0.006883 -2.7e-5 0.005952 +P 4.39535 7.30438 1.46024 -2.7e-5 -0.006883 0.005952 +P 10.26038 4.3929 4.3929 -0.002186 -0.006865 -0.006865 +P 4.3929 10.26038 4.3929 -0.006865 -0.002186 -0.006865 +P 4.3929 4.3929 10.26038 -0.006865 -0.006865 -0.002186 +P 1.46619 1.46619 4.3884 0.011092 0.011092 -0.000848 +P 1.46619 4.3884 1.46619 0.011092 -0.000848 0.011092 +P 4.3884 1.46619 1.46619 -0.000848 0.011092 0.011092 +P 4.38976 4.38976 4.38976 -0.011574 -0.011574 -0.011574 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69952052 stress="1.37668 -0.13244 -0.13244 -0.13244 1.37668 -0.13244 -0.13244 -0.13244 1.37668" pbc="T T T" +In 0.17335 8.77624 8.77624 -0.007441 -0.008921 -0.008921 +In 8.77624 0.17335 8.77624 -0.008921 -0.007441 -0.008921 +In 8.77624 8.77624 0.17335 -0.008921 -0.008921 -0.007441 +In 8.78167 8.78167 5.70016 -0.004936 -0.004936 0.037457 +In 8.78167 5.70016 8.78167 -0.004936 0.037457 -0.004936 +In 5.70016 8.78167 8.78167 0.037457 -0.004936 -0.004936 +In 11.68811 11.68811 11.68811 0.017164 0.017164 0.017164 +In 0.00607 0.00607 5.84825 -0.000155 -0.000155 -0.011548 +In 0.00607 5.84825 0.00607 -0.000155 -0.011548 -0.000155 +In 5.84825 0.00607 0.00607 -0.011548 -0.000155 -0.000155 +In 11.67403 5.88343 5.88343 -0.022803 0.000198 0.000198 +In 5.88343 11.67403 5.88343 0.000198 -0.022803 0.000198 +In 5.88343 5.88343 11.67403 0.000198 0.000198 -0.022803 +In 5.85153 5.85153 5.85153 -0.012172 -0.012172 -0.012172 +In 2.93016 0.04182 8.78191 0.012168 -0.009214 -0.012751 +In 2.93016 8.78191 0.04182 0.012168 -0.012751 -0.009214 +In 0.04182 2.93016 8.78191 -0.009214 0.012168 -0.012751 +In 0.04182 8.78191 2.93016 -0.009214 -0.012751 0.012168 +In 8.78191 2.93016 0.04182 -0.012751 0.012168 -0.009214 +In 8.78191 0.04182 2.93016 -0.012751 -0.009214 0.012168 +In 2.92783 8.78195 5.81216 0.001887 -0.006939 -0.005985 +In 2.92783 5.81216 8.78195 0.001887 -0.005985 -0.006939 +In 8.78195 2.92783 5.81216 -0.006939 0.001887 -0.005985 +In 5.81216 2.92783 8.78195 -0.005985 0.001887 -0.006939 +In 8.78195 5.81216 2.92783 -0.006939 -0.005985 0.001887 +In 5.81216 8.78195 2.92783 -0.005985 -0.006939 0.001887 +In 2.92746 2.92746 0.00469 -0.002764 -0.002764 0.008323 +In 2.92746 0.00469 2.92746 -0.002764 0.008323 -0.002764 +In 0.00469 2.92746 2.92746 0.008323 -0.002764 -0.002764 +In 2.92846 2.92846 5.85416 0.008252 0.008252 -0.011444 +In 2.92846 5.85416 2.92846 0.008252 -0.011444 0.008252 +In 5.85416 2.92846 2.92846 -0.011444 0.008252 0.008252 +P 8.82723 8.82723 8.82723 0.008235 0.008235 0.008235 +P 10.14584 10.14584 10.14584 0.041718 0.041718 0.041718 +P 10.15518 7.41403 7.41403 0.035369 -0.01239 -0.01239 +P 7.41403 10.15518 7.41403 -0.01239 0.035369 -0.01239 +P 7.41403 7.41403 10.15518 -0.01239 -0.01239 0.035369 +P 1.51308 10.27941 7.28509 0.007776 -0.002898 -0.007306 +P 1.51308 7.28509 10.27941 0.007776 -0.007306 -0.002898 +P 10.27941 1.51308 7.28509 -0.002898 0.007776 -0.007306 +P 10.27941 7.28509 1.51308 -0.002898 -0.007306 0.007776 +P 7.28509 1.51308 10.27941 -0.007306 0.007776 -0.002898 +P 7.28509 10.27941 1.51308 -0.007306 -0.002898 0.007776 +P 10.27539 10.27539 4.34559 -0.005768 -0.005768 0.014301 +P 10.27539 4.34559 10.27539 -0.005768 0.014301 -0.005768 +P 4.34559 10.27539 10.27539 0.014301 -0.005768 -0.005768 +P 7.28822 7.28822 4.34276 0.003266 0.003266 0.012424 +P 7.28822 4.34276 7.28822 0.003266 0.012424 0.003266 +P 4.34276 7.28822 7.28822 0.012424 0.003266 0.003266 +P 1.45659 1.45659 10.2577 0.00598 0.00598 -0.012587 +P 1.45659 10.2577 1.45659 0.00598 -0.012587 0.00598 +P 10.2577 1.45659 1.45659 -0.012587 0.00598 0.00598 +P 1.45908 7.30341 4.39605 0.008109 -0.011569 -0.00048 +P 1.45908 4.39605 7.30341 0.008109 -0.00048 -0.011569 +P 7.30341 1.45908 4.39605 -0.011569 0.008109 -0.00048 +P 4.39605 1.45908 7.30341 -0.00048 0.008109 -0.011569 +P 7.30341 4.39605 1.45908 -0.011569 -0.00048 0.008109 +P 4.39605 7.30341 1.45908 -0.00048 -0.011569 0.008109 +P 10.25978 4.39213 4.39213 0.006188 -0.009918 -0.009918 +P 4.39213 10.25978 4.39213 -0.009918 0.006188 -0.009918 +P 4.39213 4.39213 10.25978 -0.009918 -0.009918 0.006188 +P 1.46669 1.46669 4.38877 0.007515 0.007515 0.001299 +P 1.46669 4.38877 1.46669 0.007515 0.001299 0.007515 +P 4.38877 1.46669 1.46669 0.001299 0.007515 0.007515 +P 4.39055 4.39055 4.39055 -0.010799 -0.010799 -0.010799 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70173574 stress="1.34751 -0.09205 -0.09205 -0.09205 1.34751 -0.09205 -0.09205 -0.09205 1.34751" pbc="T T T" +In 0.17449 8.77506 8.77506 -0.005471 -0.000553 -0.000553 +In 8.77506 0.17449 8.77506 -0.000553 -0.005471 -0.000553 +In 8.77506 8.77506 0.17449 -0.000553 -0.000553 -0.005471 +In 8.78114 8.78114 5.70203 -0.000718 -0.000718 0.03402 +In 8.78114 5.70203 8.78114 -0.000718 0.03402 -0.000718 +In 5.70203 8.78114 8.78114 0.03402 -0.000718 -0.000718 +In 11.68944 11.68944 11.68944 0.019994 0.019994 0.019994 +In 0.00582 0.00582 5.84741 0.002283 0.002283 -0.007288 +In 0.00582 5.84741 0.00582 0.002283 -0.007288 0.002283 +In 5.84741 0.00582 0.00582 -0.007288 0.002283 0.002283 +In 11.67158 5.8839 5.8839 -0.012049 -0.004361 -0.004361 +In 5.8839 11.67158 5.8839 -0.004361 -0.012049 -0.004361 +In 5.8839 5.8839 11.67158 -0.004361 -0.004361 -0.012049 +In 5.85112 5.85112 5.85112 -0.01017 -0.01017 -0.01017 +In 2.93082 0.04158 8.78104 0.011228 -0.008137 -0.010183 +In 2.93082 8.78104 0.04158 0.011228 -0.010183 -0.008137 +In 0.04158 2.93082 8.78104 -0.008137 0.011228 -0.010183 +In 0.04158 8.78104 2.93082 -0.008137 -0.010183 0.011228 +In 8.78104 2.93082 0.04158 -0.010183 0.011228 -0.008137 +In 8.78104 0.04158 2.93082 -0.010183 -0.008137 0.011228 +In 2.92787 8.78157 5.81135 0.00377 -0.007753 -0.004223 +In 2.92787 5.81135 8.78157 0.00377 -0.004223 -0.007753 +In 8.78157 2.92787 5.81135 -0.007753 0.00377 -0.004223 +In 5.81135 2.92787 8.78157 -0.004223 0.00377 -0.007753 +In 8.78157 5.81135 2.92787 -0.007753 -0.004223 0.00377 +In 5.81135 8.78157 2.92787 -0.004223 -0.007753 0.00377 +In 2.92728 2.92728 0.00522 -0.003934 -0.003934 0.008289 +In 2.92728 0.00522 2.92728 -0.003934 0.008289 -0.003934 +In 0.00522 2.92728 2.92728 0.008289 -0.003934 -0.003934 +In 2.92913 2.92913 5.85366 0.003641 0.003641 -0.006679 +In 2.92913 5.85366 2.92913 0.003641 -0.006679 0.003641 +In 5.85366 2.92913 2.92913 -0.006679 0.003641 0.003641 +P 8.83052 8.83052 8.83052 0.015438 0.015438 0.015438 +P 10.14743 10.14743 10.14743 0.036346 0.036346 0.036346 +P 10.15681 7.41414 7.41414 0.026855 -0.013478 -0.013478 +P 7.41414 10.15681 7.41414 -0.013478 0.026855 -0.013478 +P 7.41414 7.41414 10.15681 -0.013478 -0.013478 0.026855 +P 1.51384 10.27933 7.28428 0.002165 -0.001835 -0.007048 +P 1.51384 7.28428 10.27933 0.002165 -0.007048 -0.001835 +P 10.27933 1.51384 7.28428 -0.001835 0.002165 -0.007048 +P 10.27933 7.28428 1.51384 -0.001835 -0.007048 0.002165 +P 7.28428 1.51384 10.27933 -0.007048 0.002165 -0.001835 +P 7.28428 10.27933 1.51384 -0.007048 -0.001835 0.002165 +P 10.27499 10.27499 4.3459 -0.009886 -0.009886 0.015226 +P 10.27499 4.3459 10.27499 -0.009886 0.015226 -0.009886 +P 4.3459 10.27499 10.27499 0.015226 -0.009886 -0.009886 +P 7.28838 7.28838 4.343 0.00135 0.00135 0.012135 +P 7.28838 4.343 7.28838 0.00135 0.012135 0.00135 +P 4.343 7.28838 7.28838 0.012135 0.00135 0.00135 +P 1.45664 1.45664 10.25705 0.004854 0.004854 -0.015194 +P 1.45664 10.25705 1.45664 0.004854 -0.015194 0.004854 +P 10.25705 1.45664 1.45664 -0.015194 0.004854 0.004854 +P 1.45925 7.30256 4.39618 0.004071 -0.013427 0.001765 +P 1.45925 4.39618 7.30256 0.004071 0.001765 -0.013427 +P 7.30256 1.45925 4.39618 -0.013427 0.004071 0.001765 +P 4.39618 1.45925 7.30256 0.001765 0.004071 -0.013427 +P 7.30256 4.39618 1.45925 -0.013427 0.001765 0.004071 +P 4.39618 7.30256 1.45925 0.001765 -0.013427 0.004071 +P 10.25997 4.39142 4.39142 0.003656 -0.009063 -0.009063 +P 4.39142 10.25997 4.39142 -0.009063 0.003656 -0.009063 +P 4.39142 4.39142 10.25997 -0.009063 -0.009063 0.003656 +P 1.46721 1.46721 4.38892 0.004075 0.004075 0.001108 +P 1.46721 4.38892 1.46721 0.004075 0.001108 0.004075 +P 4.38892 1.46721 1.46721 0.001108 0.004075 0.004075 +P 4.39015 4.39015 4.39015 -0.00542 -0.00542 -0.00542 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70666499 stress="1.27265 0.02536 0.02536 0.02536 1.27265 0.02536 0.02536 0.02536 1.27265" pbc="T T T" +In 0.1779 8.77154 8.77154 -0.000492 0.025903 0.025903 +In 8.77154 0.1779 8.77154 0.025903 -0.000492 0.025903 +In 8.77154 8.77154 0.1779 0.025903 0.025903 -0.000492 +In 8.77956 8.77956 5.70763 0.012576 0.012576 0.022097 +In 8.77956 5.70763 8.77956 0.012576 0.022097 0.012576 +In 5.70763 8.77956 8.77956 0.022097 0.012576 0.012576 +In 11.6934 11.6934 11.6934 0.025972 0.025972 0.025972 +In 0.00509 0.00509 5.84488 0.00972 0.00972 0.00591 +In 0.00509 5.84488 0.00509 0.00972 0.00591 0.00972 +In 5.84488 0.00509 0.00509 0.00591 0.00972 0.00972 +In 11.66423 5.88532 5.88532 0.023403 -0.019027 -0.019027 +In 5.88532 11.66423 5.88532 -0.019027 0.023403 -0.019027 +In 5.88532 5.88532 11.66423 -0.019027 -0.019027 0.023403 +In 5.84987 5.84987 5.84987 -0.003689 -0.003689 -0.003689 +In 2.9328 0.04086 8.77843 0.007574 -0.0046 -0.001296 +In 2.9328 8.77843 0.04086 0.007574 -0.001296 -0.0046 +In 0.04086 2.9328 8.77843 -0.0046 0.007574 -0.001296 +In 0.04086 8.77843 2.9328 -0.0046 -0.001296 0.007574 +In 8.77843 2.9328 0.04086 -0.001296 0.007574 -0.0046 +In 8.77843 0.04086 2.9328 -0.001296 -0.0046 0.007574 +In 2.92801 8.78042 5.80892 0.009306 -0.01002 0.001772 +In 2.92801 5.80892 8.78042 0.009306 0.001772 -0.01002 +In 8.78042 2.92801 5.80892 -0.01002 0.009306 0.001772 +In 5.80892 2.92801 8.78042 0.001772 0.009306 -0.01002 +In 8.78042 5.80892 2.92801 -0.01002 0.001772 0.009306 +In 5.80892 8.78042 2.92801 0.001772 -0.01002 0.009306 +In 2.92675 2.92675 0.0068 -0.008085 -0.008085 0.007616 +In 2.92675 0.0068 2.92675 -0.008085 0.007616 -0.008085 +In 0.0068 2.92675 2.92675 0.007616 -0.008085 -0.008085 +In 2.93115 2.93115 5.85217 -0.01123 -0.01123 0.008189 +In 2.93115 5.85217 2.93115 -0.01123 0.008189 -0.01123 +In 5.85217 2.93115 2.93115 0.008189 -0.01123 -0.01123 +P 8.84037 8.84037 8.84037 0.032659 0.032659 0.032659 +P 10.15218 10.15218 10.15218 0.022861 0.022861 0.022861 +P 10.16172 7.41448 7.41448 0.000412 -0.016781 -0.016781 +P 7.41448 10.16172 7.41448 -0.016781 0.000412 -0.016781 +P 7.41448 7.41448 10.16172 -0.016781 -0.016781 0.000412 +P 1.51614 10.2791 7.28184 -0.014659 0.001189 -0.006218 +P 1.51614 7.28184 10.2791 -0.014659 -0.006218 0.001189 +P 10.2791 1.51614 7.28184 0.001189 -0.014659 -0.006218 +P 10.2791 7.28184 1.51614 0.001189 -0.006218 -0.014659 +P 7.28184 1.51614 10.2791 -0.006218 -0.014659 0.001189 +P 7.28184 10.2791 1.51614 -0.006218 0.001189 -0.014659 +P 10.27381 10.27381 4.34682 -0.022047 -0.022047 0.017881 +P 10.27381 4.34682 10.27381 -0.022047 0.017881 -0.022047 +P 4.34682 10.27381 10.27381 0.017881 -0.022047 -0.022047 +P 7.28887 7.28887 4.34373 -0.004543 -0.004543 0.011482 +P 7.28887 4.34373 7.28887 -0.004543 0.011482 -0.004543 +P 4.34373 7.28887 7.28887 0.011482 -0.004543 -0.004543 +P 1.45682 1.45682 10.25508 0.001975 0.001975 -0.022624 +P 1.45682 10.25508 1.45682 0.001975 -0.022624 0.001975 +P 10.25508 1.45682 1.45682 -0.022624 0.001975 0.001975 +P 1.45975 7.30001 4.39659 -0.008202 -0.018835 0.008468 +P 1.45975 4.39659 7.30001 -0.008202 0.008468 -0.018835 +P 7.30001 1.45975 4.39659 -0.018835 -0.008202 0.008468 +P 4.39659 1.45975 7.30001 0.008468 -0.008202 -0.018835 +P 7.30001 4.39659 1.45975 -0.018835 0.008468 -0.008202 +P 4.39659 7.30001 1.45975 0.008468 -0.018835 -0.008202 +P 10.26056 4.38927 4.38927 -0.004255 -0.006053 -0.006053 +P 4.38927 10.26056 4.38927 -0.006053 -0.004255 -0.006053 +P 4.38927 4.38927 10.26056 -0.006053 -0.006053 -0.004255 +P 1.46877 1.46877 4.38939 -0.006207 -0.006207 0.000401 +P 1.46877 4.38939 1.46877 -0.006207 0.000401 -0.006207 +P 4.38939 1.46877 1.46877 0.000401 -0.006207 -0.006207 +P 4.38895 4.38895 4.38895 0.010816 0.010816 0.010816 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70937321 stress="1.24345 -0.04345 -0.04345 -0.04345 1.24345 -0.04345 -0.04345 -0.04345 1.24345" pbc="T T T" +In 0.17879 8.77186 8.77186 -0.003718 0.023429 0.023429 +In 8.77186 0.17879 8.77186 0.023429 -0.003718 0.023429 +In 8.77186 8.77186 0.17879 0.023429 0.023429 -0.003718 +In 8.77975 8.77975 5.7102 0.003387 0.003387 0.01986 +In 8.77975 5.7102 8.77975 0.003387 0.01986 0.003387 +In 5.7102 8.77975 8.77975 0.01986 0.003387 0.003387 +In 11.69572 11.69572 11.69572 0.025978 0.025978 0.025978 +In 0.00537 0.00537 5.84449 0.003337 0.003337 0.002832 +In 0.00537 5.84449 0.00537 0.003337 0.002832 0.003337 +In 5.84449 0.00537 0.00537 0.002832 0.003337 0.003337 +In 11.6634 5.88477 5.88477 0.017424 -0.018915 -0.018915 +In 5.88477 11.6634 5.88477 -0.018915 0.017424 -0.018915 +In 5.88477 5.88477 11.6634 -0.018915 -0.018915 0.017424 +In 5.84936 5.84936 5.84936 0.00012 0.00012 0.00012 +In 2.9337 0.04044 8.77767 0.008725 -0.00741 -0.004351 +In 2.9337 8.77767 0.04044 0.008725 -0.004351 -0.00741 +In 0.04044 2.9337 8.77767 -0.00741 0.008725 -0.004351 +In 0.04044 8.77767 2.9337 -0.00741 -0.004351 0.008725 +In 8.77767 2.9337 0.04044 -0.004351 0.008725 -0.00741 +In 8.77767 0.04044 2.9337 -0.004351 -0.00741 0.008725 +In 2.9285 8.77963 5.80835 0.006025 -0.010098 0.004536 +In 2.9285 5.80835 8.77963 0.006025 0.004536 -0.010098 +In 8.77963 2.9285 5.80835 -0.010098 0.006025 0.004536 +In 5.80835 2.9285 8.77963 0.004536 0.006025 -0.010098 +In 8.77963 5.80835 2.9285 -0.010098 0.004536 0.006025 +In 5.80835 8.77963 2.9285 0.004536 -0.010098 0.006025 +In 2.92621 2.92621 0.0076 -0.007271 -0.007271 0.001522 +In 2.92621 0.0076 2.92621 -0.007271 0.001522 -0.007271 +In 0.0076 2.92621 2.92621 0.001522 -0.007271 -0.007271 +In 2.93115 2.93115 5.85217 -0.008971 -0.008971 0.006249 +In 2.93115 5.85217 2.93115 -0.008971 0.006249 -0.008971 +In 5.85217 2.93115 2.93115 0.006249 -0.008971 -0.008971 +P 8.84459 8.84459 8.84459 0.030105 0.030105 0.030105 +P 10.15456 10.15456 10.15456 0.022338 0.022338 0.022338 +P 10.16305 7.41376 7.41376 0.008619 -0.012285 -0.012285 +P 7.41376 10.16305 7.41376 -0.012285 0.008619 -0.012285 +P 7.41376 7.41376 10.16305 -0.012285 -0.012285 0.008619 +P 1.51605 10.27909 7.28088 -0.009992 -0.000421 -0.003923 +P 1.51605 7.28088 10.27909 -0.009992 -0.003923 -0.000421 +P 10.27909 1.51605 7.28088 -0.000421 -0.009992 -0.003923 +P 10.27909 7.28088 1.51605 -0.000421 -0.003923 -0.009992 +P 7.28088 1.51605 10.27909 -0.003923 -0.009992 -0.000421 +P 7.28088 10.27909 1.51605 -0.003923 -0.000421 -0.009992 +P 10.27242 10.27242 4.34793 -0.011342 -0.011342 0.01292 +P 10.27242 4.34793 10.27242 -0.011342 0.01292 -0.011342 +P 4.34793 10.27242 10.27242 0.01292 -0.011342 -0.011342 +P 7.28878 7.28878 4.34448 0.000721 0.000721 0.01345 +P 7.28878 4.34448 7.28878 0.000721 0.01345 0.000721 +P 4.34448 7.28878 7.28878 0.01345 0.000721 0.000721 +P 1.45696 1.45696 10.25346 0.001878 0.001878 -0.017684 +P 1.45696 10.25346 1.45696 0.001878 -0.017684 0.001878 +P 10.25346 1.45696 1.45696 -0.017684 0.001878 0.001878 +P 1.45949 7.29841 4.39711 -0.006368 -0.0099 0.004264 +P 1.45949 4.39711 7.29841 -0.006368 0.004264 -0.0099 +P 7.29841 1.45949 4.39711 -0.0099 -0.006368 0.004264 +P 4.39711 1.45949 7.29841 0.004264 -0.006368 -0.0099 +P 7.29841 4.39711 1.45949 -0.0099 0.004264 -0.006368 +P 4.39711 7.29841 1.45949 0.004264 -0.0099 -0.006368 +P 10.26051 4.3884 4.3884 -0.004209 -0.007302 -0.007302 +P 4.3884 10.26051 4.3884 -0.007302 -0.004209 -0.007302 +P 4.3884 4.3884 10.26051 -0.007302 -0.007302 -0.004209 +P 1.46889 1.46889 4.38953 -0.006542 -0.006542 -0.002949 +P 1.46889 4.38953 1.46889 -0.006542 -0.002949 -0.006542 +P 4.38953 1.46889 1.46889 -0.002949 -0.006542 -0.006542 +P 4.38915 4.38915 4.38915 0.004723 0.004723 0.004723 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71519294 stress="1.15532 -0.23956 -0.23956 -0.23956 1.15532 -0.23956 -0.23956 -0.23956 1.15532" pbc="T T T" +In 0.18145 8.77281 8.77281 -0.013399 0.016389 0.016389 +In 8.77281 0.18145 8.77281 0.016389 -0.013399 0.016389 +In 8.77281 8.77281 0.18145 0.016389 0.016389 -0.013399 +In 8.78031 8.78031 5.71791 -0.023911 -0.023911 0.01382 +In 8.78031 5.71791 8.78031 -0.023911 0.01382 -0.023911 +In 5.71791 8.78031 8.78031 0.01382 -0.023911 -0.023911 +In 11.70268 11.70268 11.70268 0.02472 0.02472 0.02472 +In 0.0062 0.0062 5.84332 -0.01591 -0.01591 -0.006173 +In 0.0062 5.84332 0.0062 -0.01591 -0.006173 -0.01591 +In 5.84332 0.0062 0.0062 -0.006173 -0.01591 -0.01591 +In 11.66091 5.88313 5.88313 -0.000111 -0.018458 -0.018458 +In 5.88313 11.66091 5.88313 -0.018458 -0.000111 -0.018458 +In 5.88313 5.88313 11.66091 -0.018458 -0.018458 -0.000111 +In 5.84782 5.84782 5.84782 0.011984 0.011984 0.011984 +In 2.93639 0.03919 8.7754 0.011664 -0.015675 -0.01304 +In 2.93639 8.7754 0.03919 0.011664 -0.01304 -0.015675 +In 0.03919 2.93639 8.7754 -0.015675 0.011664 -0.01304 +In 0.03919 8.7754 2.93639 -0.015675 -0.01304 0.011664 +In 8.7754 2.93639 0.03919 -0.01304 0.011664 -0.015675 +In 8.7754 0.03919 2.93639 -0.01304 -0.015675 0.011664 +In 2.92997 8.77725 5.80666 -0.003909 -0.010186 0.013211 +In 2.92997 5.80666 8.77725 -0.003909 0.013211 -0.010186 +In 8.77725 2.92997 5.80666 -0.010186 -0.003909 0.013211 +In 5.80666 2.92997 8.77725 0.013211 -0.003909 -0.010186 +In 8.77725 5.80666 2.92997 -0.010186 0.013211 -0.003909 +In 5.80666 8.77725 2.92997 0.013211 -0.010186 -0.003909 +In 2.92461 2.92461 0.00998 -0.005288 -0.005288 -0.017309 +In 2.92461 0.00998 2.92461 -0.005288 -0.017309 -0.005288 +In 0.00998 2.92461 2.92461 -0.017309 -0.005288 -0.005288 +In 2.93113 2.93113 5.85216 -0.002374 -0.002374 0.000334 +In 2.93113 5.85216 2.93113 -0.002374 0.000334 -0.002374 +In 5.85216 2.93113 2.93113 0.000334 -0.002374 -0.002374 +P 8.85725 8.85725 8.85725 0.016763 0.016763 0.016763 +P 10.16171 10.16171 10.16171 0.024385 0.024385 0.024385 +P 10.16705 7.41159 7.41159 0.03322 0.000164 0.000164 +P 7.41159 10.16705 7.41159 0.000164 0.03322 0.000164 +P 7.41159 7.41159 10.16705 0.000164 0.000164 0.03322 +P 1.51576 10.27907 7.27802 0.003943 -0.005115 0.003248 +P 1.51576 7.27802 10.27907 0.003943 0.003248 -0.005115 +P 10.27907 1.51576 7.27802 -0.005115 0.003943 0.003248 +P 10.27907 7.27802 1.51576 -0.005115 0.003248 0.003943 +P 7.27802 1.51576 10.27907 0.003248 0.003943 -0.005115 +P 7.27802 10.27907 1.51576 0.003248 -0.005115 0.003943 +P 10.26826 10.26826 4.35127 0.020921 0.020921 -0.002267 +P 10.26826 4.35127 10.26826 0.020921 -0.002267 0.020921 +P 4.35127 10.26826 10.26826 -0.002267 0.020921 0.020921 +P 7.28851 7.28851 4.34674 0.016051 0.016051 0.019375 +P 7.28851 4.34674 7.28851 0.016051 0.019375 0.016051 +P 4.34674 7.28851 7.28851 0.019375 0.016051 0.016051 +P 1.45739 1.45739 10.24859 0.002316 0.002316 -0.001879 +P 1.45739 10.24859 1.45739 0.002316 -0.001879 0.002316 +P 10.24859 1.45739 1.45739 -0.001879 0.002316 0.002316 +P 1.45871 7.29362 4.39866 -0.000941 0.016924 -0.008445 +P 1.45871 4.39866 7.29362 -0.000941 -0.008445 0.016924 +P 7.29362 1.45871 4.39866 0.016924 -0.000941 -0.008445 +P 4.39866 1.45871 7.29362 -0.008445 -0.000941 0.016924 +P 7.29362 4.39866 1.45871 0.016924 -0.008445 -0.000941 +P 4.39866 7.29362 1.45871 -0.008445 0.016924 -0.000941 +P 10.26036 4.3858 4.3858 -0.004439 -0.010431 -0.010431 +P 4.3858 10.26036 4.3858 -0.010431 -0.004439 -0.010431 +P 4.3858 4.3858 10.26036 -0.010431 -0.010431 -0.004439 +P 1.46924 1.46924 4.38997 -0.007428 -0.007428 -0.01297 +P 1.46924 4.38997 1.46924 -0.007428 -0.01297 -0.007428 +P 4.38997 1.46924 1.46924 -0.01297 -0.007428 -0.007428 +P 4.38977 4.38977 4.38977 -0.013489 -0.013489 -0.013489 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71532811 stress="0.98669 -0.61157 -0.61157 -0.61157 0.98669 -0.61157 -0.61157 -0.61157 0.98669" pbc="T T T" +In 0.18678 8.7747 8.7747 -0.032826 0.003906 0.003906 +In 8.7747 0.18678 8.7747 0.003906 -0.032826 0.003906 +In 8.7747 8.7747 0.18678 0.003906 0.003906 -0.032826 +In 8.78144 8.78144 5.73333 -0.077056 -0.077056 0.005389 +In 8.78144 5.73333 8.78144 -0.077056 0.005389 -0.077056 +In 5.73333 8.78144 8.78144 0.005389 -0.077056 -0.077056 +In 0.00909 0.00909 0.00909 0.018468 0.018468 0.018468 +In 0.00787 0.00787 5.84099 -0.054367 -0.054367 -0.023774 +In 0.00787 5.84099 0.00787 -0.054367 -0.023774 -0.054367 +In 5.84099 0.00787 0.00787 -0.023774 -0.054367 -0.054367 +In 11.65592 5.87986 5.87986 -0.033874 -0.017798 -0.017798 +In 5.87986 11.65592 5.87986 -0.017798 -0.033874 -0.017798 +In 5.87986 5.87986 11.65592 -0.017798 -0.017798 -0.033874 +In 5.84475 5.84475 5.84475 0.036696 0.036696 0.036696 +In 2.94178 0.03669 8.77084 0.016003 -0.031355 -0.028807 +In 2.94178 8.77084 0.03669 0.016003 -0.028807 -0.031355 +In 0.03669 2.94178 8.77084 -0.031355 0.016003 -0.028807 +In 0.03669 8.77084 2.94178 -0.031355 -0.028807 0.016003 +In 8.77084 2.94178 0.03669 -0.028807 0.016003 -0.031355 +In 8.77084 0.03669 2.94178 -0.028807 -0.031355 0.016003 +In 2.9329 8.77249 5.80328 -0.024114 -0.01023 0.0314 +In 2.9329 5.80328 8.77249 -0.024114 0.0314 -0.01023 +In 8.77249 2.9329 5.80328 -0.01023 -0.024114 0.0314 +In 5.80328 2.9329 8.77249 0.0314 -0.024114 -0.01023 +In 8.77249 5.80328 2.9329 -0.01023 0.0314 -0.024114 +In 5.80328 8.77249 2.9329 0.0314 -0.01023 -0.024114 +In 2.92139 2.92139 0.01474 -0.003005 -0.003005 -0.056383 +In 2.92139 0.01474 2.92139 -0.003005 -0.056383 -0.003005 +In 0.01474 2.92139 2.92139 -0.056383 -0.003005 -0.003005 +In 2.9311 2.9311 5.85215 0.010111 0.010111 -0.012362 +In 2.9311 5.85215 2.9311 0.010111 -0.012362 0.010111 +In 5.85215 2.9311 2.9311 -0.012362 0.010111 0.010111 +P 8.88257 8.88257 8.88257 -0.031492 -0.031492 -0.031492 +P 10.176 10.176 10.176 0.045008 0.045008 0.045008 +P 10.17504 7.40725 7.40725 0.083024 0.020758 0.020758 +P 7.40725 10.17504 7.40725 0.020758 0.083024 0.020758 +P 7.40725 7.40725 10.17504 0.020758 0.020758 0.083024 +P 1.51518 10.27904 7.27229 0.031293 -0.014546 0.017926 +P 1.51518 7.27229 10.27904 0.031293 0.017926 -0.014546 +P 10.27904 1.51518 7.27229 -0.014546 0.031293 0.017926 +P 10.27904 7.27229 1.51518 -0.014546 0.017926 0.031293 +P 7.27229 1.51518 10.27904 0.017926 0.031293 -0.014546 +P 7.27229 10.27904 1.51518 0.017926 -0.014546 0.031293 +P 10.25993 10.25993 4.35795 0.085851 0.085851 -0.034602 +P 10.25993 4.35795 10.25993 0.085851 -0.034602 0.085851 +P 4.35795 10.25993 10.25993 -0.034602 0.085851 0.085851 +P 7.28797 7.28797 4.35125 0.046222 0.046222 0.031767 +P 7.28797 4.35125 7.28797 0.046222 0.031767 0.046222 +P 4.35125 7.28797 7.28797 0.031767 0.046222 0.046222 +P 1.45825 1.45825 10.23885 0.006043 0.006043 0.031297 +P 1.45825 10.23885 1.45825 0.006043 0.031297 0.006043 +P 10.23885 1.45825 1.45825 0.031297 0.006043 0.006043 +P 1.45713 7.28404 4.40178 0.009787 0.070884 -0.033987 +P 1.45713 4.40178 7.28404 0.009787 -0.033987 0.070884 +P 7.28404 1.45713 4.40178 0.070884 0.009787 -0.033987 +P 4.40178 1.45713 7.28404 -0.033987 0.009787 0.070884 +P 7.28404 4.40178 1.45713 0.070884 -0.033987 0.009787 +P 4.40178 7.28404 1.45713 -0.033987 0.070884 0.009787 +P 10.26006 4.38059 4.38059 -0.005853 -0.014701 -0.014701 +P 4.38059 10.26006 4.38059 -0.014701 -0.005853 -0.014701 +P 4.38059 4.38059 10.26006 -0.014701 -0.014701 -0.005853 +P 1.46994 1.46994 4.39083 -0.008868 -0.008868 -0.032819 +P 1.46994 4.39083 1.46994 -0.008868 -0.032819 -0.008868 +P 4.39083 1.46994 1.46994 -0.032819 -0.008868 -0.008868 +P 4.39099 4.39099 4.39099 -0.050366 -0.050366 -0.050366 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.6734324 stress="1.1848 -0.22273 -0.22273 -0.22273 1.1848 -0.22273 -0.22273 -0.22273 1.1848" pbc="T T T" +In 0.15804 8.781 8.781 -0.023057 -0.003619 -0.003619 +In 8.781 0.15804 8.781 -0.003619 -0.023057 -0.003619 +In 8.781 8.781 0.15804 -0.003619 -0.003619 -0.023057 +In 8.78086 8.78086 5.69895 -0.005261 -0.005261 0.068887 +In 8.78086 5.69895 8.78086 -0.005261 0.068887 -0.005261 +In 5.69895 8.78086 8.78086 0.068887 -0.005261 -0.005261 +In 11.69896 11.69896 11.69896 -0.013467 -0.013467 -0.013467 +In 0.00936 0.00936 5.84721 0.018474 0.018474 0.034106 +In 0.00936 5.84721 0.00936 0.018474 0.034106 0.018474 +In 5.84721 0.00936 0.00936 0.034106 0.018474 0.018474 +In 11.69873 5.86386 5.86386 -0.012406 0.030955 0.030955 +In 5.86386 11.69873 5.86386 0.030955 -0.012406 0.030955 +In 5.86386 5.86386 11.69873 0.030955 0.030955 -0.012406 +In 5.84565 5.84565 5.84565 -0.006769 -0.006769 -0.006769 +In 2.94009 0.03463 8.78434 -0.077453 0.046943 -0.035126 +In 2.94009 8.78434 0.03463 -0.077453 -0.035126 0.046943 +In 0.03463 2.94009 8.78434 0.046943 -0.077453 -0.035126 +In 0.03463 8.78434 2.94009 0.046943 -0.035126 -0.077453 +In 8.78434 2.94009 0.03463 -0.035126 -0.077453 0.046943 +In 8.78434 0.03463 2.94009 -0.035126 0.046943 -0.077453 +In 2.93989 8.77737 5.8205 -0.077693 0.023243 -0.026752 +In 2.93989 5.8205 8.77737 -0.077693 -0.026752 0.023243 +In 8.77737 2.93989 5.8205 0.023243 -0.077693 -0.026752 +In 5.8205 2.93989 8.77737 -0.026752 -0.077693 0.023243 +In 8.77737 5.8205 2.93989 0.023243 -0.026752 -0.077693 +In 5.8205 8.77737 2.93989 -0.026752 0.023243 -0.077693 +In 2.92779 2.92779 0.00324 -0.014492 -0.014492 -0.006169 +In 2.92779 0.00324 2.92779 -0.014492 -0.006169 -0.014492 +In 0.00324 2.92779 2.92779 -0.006169 -0.014492 -0.014492 +In 2.92824 2.92824 5.85049 -0.010412 -0.010412 0.015462 +In 2.92824 5.85049 2.92824 -0.010412 0.015462 -0.010412 +In 5.85049 2.92824 2.92824 0.015462 -0.010412 -0.010412 +P 8.78221 8.78221 8.78221 0.016657 0.016657 0.016657 +P 10.16774 10.16774 10.16774 -0.037204 -0.037204 -0.037204 +P 10.16788 7.39224 7.39224 -0.017477 0.03935 0.03935 +P 7.39224 10.16788 7.39224 0.03935 -0.017477 0.03935 +P 7.39224 7.39224 10.16788 0.03935 0.03935 -0.017477 +P 1.51793 10.27571 7.28477 -0.036645 -0.001184 0.019057 +P 1.51793 7.28477 10.27571 -0.036645 0.019057 -0.001184 +P 10.27571 1.51793 7.28477 -0.001184 -0.036645 0.019057 +P 10.27571 7.28477 1.51793 -0.001184 0.019057 -0.036645 +P 7.28477 1.51793 10.27571 0.019057 -0.036645 -0.001184 +P 7.28477 10.27571 1.51793 0.019057 -0.001184 -0.036645 +P 10.27642 10.27642 4.34835 -0.00175 -0.00175 0.068304 +P 10.27642 4.34835 10.27642 -0.00175 0.068304 -0.00175 +P 4.34835 10.27642 10.27642 0.068304 -0.00175 -0.00175 +P 7.28433 7.28433 4.34871 0.019911 0.019911 0.060341 +P 7.28433 4.34871 7.28433 0.019911 0.060341 0.019911 +P 4.34871 7.28433 7.28433 0.060341 0.019911 0.019911 +P 1.46719 1.46719 10.24824 -0.030215 -0.030215 0.044749 +P 1.46719 10.24824 1.46719 -0.030215 0.044749 -0.030215 +P 10.24824 1.46719 1.46719 0.044749 -0.030215 -0.030215 +P 1.46986 7.31032 4.3917 -0.022175 -0.040872 0.035336 +P 1.46986 4.3917 7.31032 -0.022175 0.035336 -0.040872 +P 7.31032 1.46986 4.3917 -0.040872 -0.022175 0.035336 +P 4.3917 1.46986 7.31032 0.035336 -0.022175 -0.040872 +P 7.31032 4.3917 1.46986 -0.040872 0.035336 -0.022175 +P 4.3917 7.31032 1.46986 0.035336 -0.040872 -0.022175 +P 10.25214 4.38944 4.38944 0.062897 0.029119 0.029119 +P 4.38944 10.25214 4.38944 0.029119 0.062897 0.029119 +P 4.38944 4.38944 10.25214 0.029119 0.029119 0.062897 +P 1.46944 1.46944 4.38631 -0.009895 -0.009895 0.00462 +P 1.46944 4.38631 1.46944 -0.009895 0.00462 -0.009895 +P 4.38631 1.46944 1.46944 0.00462 -0.009895 -0.009895 +P 4.38685 4.38685 4.38685 0.002838 0.002838 0.002838 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71680218 stress="1.10856 -0.34506 -0.34506 -0.34506 1.10856 -0.34506 -0.34506 -0.34506 1.10856" pbc="T T T" +In 0.18293 8.77333 8.77333 -0.018693 0.01272 0.01272 +In 8.77333 0.18293 8.77333 0.01272 -0.018693 0.01272 +In 8.77333 8.77333 0.18293 0.01272 0.01272 -0.018693 +In 8.78063 8.78063 5.72219 -0.038851 -0.038851 0.011223 +In 8.78063 5.72219 8.78063 -0.038851 0.011223 -0.038851 +In 5.72219 8.78063 8.78063 0.011223 -0.038851 -0.038851 +In -0.00097 -0.00097 -0.00097 0.023502 0.023502 0.023502 +In 0.00666 0.00666 5.84268 -0.026542 -0.026542 -0.011159 +In 0.00666 5.84268 0.00666 -0.026542 -0.011159 -0.026542 +In 5.84268 0.00666 0.00666 -0.011159 -0.026542 -0.026542 +In 11.65952 5.88223 5.88223 -0.009628 -0.01826 -0.01826 +In 5.88223 11.65952 5.88223 -0.01826 -0.009628 -0.01826 +In 5.88223 5.88223 11.65952 -0.01826 -0.01826 -0.009628 +In 5.84697 5.84697 5.84697 0.018694 0.018694 0.018694 +In 2.93789 0.0385 8.77413 0.013129 -0.020178 -0.017687 +In 2.93789 8.77413 0.0385 0.013129 -0.017687 -0.020178 +In 0.0385 2.93789 8.77413 -0.020178 0.013129 -0.017687 +In 0.0385 8.77413 2.93789 -0.020178 -0.017687 0.013129 +In 8.77413 2.93789 0.0385 -0.017687 0.013129 -0.020178 +In 8.77413 0.0385 2.93789 -0.017687 -0.020178 0.013129 +In 2.93078 8.77593 5.80572 -0.009459 -0.010269 0.018119 +In 2.93078 5.80572 8.77593 -0.009459 0.018119 -0.010269 +In 8.77593 2.93078 5.80572 -0.010269 -0.009459 0.018119 +In 5.80572 2.93078 8.77593 0.018119 -0.009459 -0.010269 +In 8.77593 5.80572 2.93078 -0.010269 0.018119 -0.009459 +In 5.80572 8.77593 2.93078 0.018119 -0.010269 -0.009459 +In 2.92371 2.92371 0.0113 -0.004449 -0.004449 -0.027927 +In 2.92371 0.0113 2.92371 -0.004449 -0.027927 -0.004449 +In 0.0113 2.92371 2.92371 -0.027927 -0.004449 -0.004449 +In 2.93112 2.93112 5.85216 0.001174 0.001174 -0.0031 +In 2.93112 5.85216 2.93112 0.001174 -0.0031 0.001174 +In 5.85216 2.93112 2.93112 -0.0031 0.001174 0.001174 +P 8.86428 8.86428 8.86428 0.005996 0.005996 0.005996 +P 10.16568 10.16568 10.16568 0.028031 0.028031 0.028031 +P 10.16927 7.41039 7.41039 0.047023 0.006467 0.006467 +P 7.41039 10.16927 7.41039 0.006467 0.047023 0.006467 +P 7.41039 7.41039 10.16927 0.006467 0.006467 0.047023 +P 1.5156 10.27906 7.27643 0.0116 -0.007724 0.007245 +P 1.5156 7.27643 10.27906 0.0116 0.007245 -0.007724 +P 10.27906 1.5156 7.27643 -0.007724 0.0116 0.007245 +P 10.27906 7.27643 1.5156 -0.007724 0.007245 0.0116 +P 7.27643 1.5156 10.27906 0.007245 0.0116 -0.007724 +P 7.27643 10.27906 1.5156 0.007245 -0.007724 0.0116 +P 10.26595 10.26595 4.35312 0.038892 0.038892 -0.010994 +P 10.26595 4.35312 10.26595 0.038892 -0.010994 0.038892 +P 4.35312 10.26595 10.26595 -0.010994 0.038892 0.038892 +P 7.28836 7.28836 4.34799 0.024505 0.024505 0.022775 +P 7.28836 4.34799 7.28836 0.024505 0.022775 0.024505 +P 4.34799 7.28836 7.28836 0.022775 0.024505 0.024505 +P 1.45763 1.45763 10.24589 0.00301 0.00301 0.007082 +P 1.45763 10.24589 1.45763 0.00301 0.007082 0.00301 +P 10.24589 1.45763 1.45763 0.007082 0.00301 0.00301 +P 1.45827 7.29096 4.39953 0.002036 0.031837 -0.015514 +P 1.45827 4.39953 7.29096 0.002036 -0.015514 0.031837 +P 7.29096 1.45827 4.39953 0.031837 0.002036 -0.015514 +P 4.39953 1.45827 7.29096 -0.015514 0.002036 0.031837 +P 7.29096 4.39953 1.45827 0.031837 -0.015514 0.002036 +P 4.39953 7.29096 1.45827 -0.015514 0.031837 0.002036 +P 10.26027 4.38435 4.38435 -0.00472 -0.011885 -0.011885 +P 4.38435 10.26027 4.38435 -0.011885 -0.00472 -0.011885 +P 4.38435 4.38435 10.26027 -0.011885 -0.011885 -0.00472 +P 1.46943 1.46943 4.39021 -0.007877 -0.007877 -0.018518 +P 1.46943 4.39021 1.46943 -0.007877 -0.018518 -0.007877 +P 4.39021 1.46943 1.46943 -0.018518 -0.007877 -0.007877 +P 4.3901 4.3901 4.3901 -0.023665 -0.023665 -0.023665 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71826996 stress="1.08234 -0.3352 -0.3352 -0.3352 1.08234 -0.3352 -0.3352 -0.3352 1.08234" pbc="T T T" +In 0.18329 8.77376 8.77376 -0.017402 0.012117 0.012117 +In 8.77376 0.18329 8.77376 0.012117 -0.017402 0.012117 +In 8.77376 8.77376 0.18329 0.012117 0.012117 -0.017402 +In 8.78016 8.78016 5.72424 -0.033397 -0.033397 0.010955 +In 8.78016 5.72424 8.78016 -0.033397 0.010955 -0.033397 +In 5.72424 8.78016 8.78016 0.010955 -0.033397 -0.033397 +In 0.00109 0.00109 0.00109 0.02289 0.02289 0.02289 +In 0.00645 0.00645 5.84222 -0.025269 -0.025269 -0.009716 +In 0.00645 5.84222 0.00645 -0.025269 -0.009716 -0.025269 +In 5.84222 0.00645 0.00645 -0.009716 -0.025269 -0.025269 +In 11.65877 5.88154 5.88154 -0.009999 -0.017615 -0.017615 +In 5.88154 11.65877 5.88154 -0.017615 -0.009999 -0.017615 +In 5.88154 5.88154 11.65877 -0.017615 -0.017615 -0.009999 +In 5.84689 5.84689 5.84689 0.017342 0.017342 0.017342 +In 2.93875 0.03788 8.7733 0.009822 -0.01954 -0.01449 +In 2.93875 8.7733 0.03788 0.009822 -0.01449 -0.01954 +In 0.03788 2.93875 8.7733 -0.01954 0.009822 -0.01449 +In 0.03788 8.7733 2.93875 -0.01954 -0.01449 0.009822 +In 8.7733 2.93875 0.03788 -0.01449 0.009822 -0.01954 +In 8.7733 0.03788 2.93875 -0.01449 -0.01954 0.009822 +In 2.93099 8.77519 5.80559 -0.00993 -0.008489 0.018244 +In 2.93099 5.80559 8.77519 -0.00993 0.018244 -0.008489 +In 8.77519 2.93099 5.80559 -0.008489 -0.00993 0.018244 +In 5.80559 2.93099 8.77519 0.018244 -0.00993 -0.008489 +In 8.77519 5.80559 2.93099 -0.008489 0.018244 -0.00993 +In 5.80559 8.77519 2.93099 0.018244 -0.008489 -0.00993 +In 2.92325 2.92325 0.01144 -0.004487 -0.004487 -0.028864 +In 2.92325 0.01144 2.92325 -0.004487 -0.028864 -0.004487 +In 0.01144 2.92325 2.92325 -0.028864 -0.004487 -0.004487 +In 2.93114 2.93114 5.85211 -7.7e-5 -7.7e-5 -0.004007 +In 2.93114 5.85211 2.93114 -7.7e-5 -0.004007 -7.7e-5 +In 5.85211 2.93114 2.93114 -0.004007 -7.7e-5 -7.7e-5 +P 8.86745 8.86745 8.86745 0.002623 0.002623 0.002623 +P 10.16785 10.16785 10.16785 0.029005 0.029005 0.029005 +P 10.17097 7.40996 7.40996 0.047312 0.006934 0.006934 +P 7.40996 10.17097 7.40996 0.006934 0.047312 0.006934 +P 7.40996 7.40996 10.17097 0.006934 0.006934 0.047312 +P 1.51571 10.27894 7.27585 0.011326 -0.008024 0.008237 +P 1.51571 7.27585 10.27894 0.011326 0.008237 -0.008024 +P 10.27894 1.51571 7.27585 -0.008024 0.011326 0.008237 +P 10.27894 7.27585 1.51571 -0.008024 0.008237 0.011326 +P 7.27585 1.51571 10.27894 0.008237 0.011326 -0.008024 +P 7.27585 10.27894 1.51571 0.008237 -0.008024 0.011326 +P 10.26554 10.26554 4.35376 0.035192 0.035192 -0.010774 +P 10.26554 4.35376 10.26554 0.035192 -0.010774 0.035192 +P 4.35376 10.26554 10.26554 -0.010774 0.035192 0.035192 +P 7.28868 7.28868 4.3489 0.022457 0.022457 0.019753 +P 7.28868 4.3489 7.28868 0.022457 0.019753 0.022457 +P 4.3489 7.28868 7.28868 0.019753 0.022457 0.022457 +P 1.45778 1.45778 10.24481 0.002305 0.002305 0.004744 +P 1.45778 10.24481 1.45778 0.002305 0.004744 0.002305 +P 10.24481 1.45778 1.45778 0.004744 0.002305 0.002305 +P 1.45811 7.2903 4.39967 0.003538 0.031967 -0.015049 +P 1.45811 4.39967 7.2903 0.003538 -0.015049 0.031967 +P 7.2903 1.45811 4.39967 0.031967 0.003538 -0.015049 +P 4.39967 1.45811 7.2903 -0.015049 0.003538 0.031967 +P 7.2903 4.39967 1.45811 0.031967 -0.015049 0.003538 +P 4.39967 7.2903 1.45811 -0.015049 0.031967 0.003538 +P 10.26016 4.38353 4.38353 -0.00808 -0.011019 -0.011019 +P 4.38353 10.26016 4.38353 -0.011019 -0.00808 -0.011019 +P 4.38353 4.38353 10.26016 -0.011019 -0.011019 -0.00808 +P 1.4694 1.4694 4.39002 -0.00806 -0.00806 -0.017584 +P 1.4694 4.39002 1.4694 -0.00806 -0.017584 -0.00806 +P 4.39002 1.4694 1.4694 -0.017584 -0.00806 -0.00806 +P 4.38988 4.38988 4.38988 -0.021585 -0.021585 -0.021585 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72182135 stress="1.00533 -0.30455 -0.30455 -0.30455 1.00533 -0.30455 -0.30455 -0.30455 1.00533" pbc="T T T" +In 0.18436 8.77505 8.77505 -0.013622 0.010683 0.010683 +In 8.77505 0.18436 8.77505 0.010683 -0.013622 0.010683 +In 8.77505 8.77505 0.18436 0.010683 0.010683 -0.013622 +In 8.77876 8.77876 5.73038 -0.01699 -0.01699 0.010551 +In 8.77876 5.73038 8.77876 -0.01699 0.010551 -0.01699 +In 5.73038 8.77876 8.77876 0.010551 -0.01699 -0.01699 +In 0.00726 0.00726 0.00726 0.020801 0.020801 0.020801 +In 0.00582 0.00582 5.84085 -0.021371 -0.021371 -0.005549 +In 0.00582 5.84085 0.00582 -0.021371 -0.005549 -0.021371 +In 5.84085 0.00582 0.00582 -0.005549 -0.021371 -0.021371 +In 11.6565 5.8795 5.8795 -0.011045 -0.015813 -0.015813 +In 5.8795 11.6565 5.8795 -0.015813 -0.011045 -0.015813 +In 5.8795 5.8795 11.6565 -0.015813 -0.015813 -0.011045 +In 5.84664 5.84664 5.84664 0.01351 0.01351 0.01351 +In 2.94133 0.03603 8.77082 -0.000112 -0.017666 -0.004783 +In 2.94133 8.77082 0.03603 -0.000112 -0.004783 -0.017666 +In 0.03603 2.94133 8.77082 -0.017666 -0.000112 -0.004783 +In 0.03603 8.77082 2.94133 -0.017666 -0.004783 -0.000112 +In 8.77082 2.94133 0.03603 -0.004783 -0.000112 -0.017666 +In 8.77082 0.03603 2.94133 -0.004783 -0.017666 -0.000112 +In 2.93162 8.77298 5.80521 -0.011316 -0.003135 0.018666 +In 2.93162 5.80521 8.77298 -0.011316 0.018666 -0.003135 +In 8.77298 2.93162 5.80521 -0.003135 -0.011316 0.018666 +In 5.80521 2.93162 8.77298 0.018666 -0.011316 -0.003135 +In 8.77298 5.80521 2.93162 -0.003135 0.018666 -0.011316 +In 5.80521 8.77298 2.93162 0.018666 -0.003135 -0.011316 +In 2.92188 2.92188 0.01188 -0.004928 -0.004928 -0.031714 +In 2.92188 0.01188 2.92188 -0.004928 -0.031714 -0.004928 +In 0.01188 2.92188 2.92188 -0.031714 -0.004928 -0.004928 +In 2.93118 2.93118 5.85196 -0.00394 -0.00394 -0.006815 +In 2.93118 5.85196 2.93118 -0.00394 -0.006815 -0.00394 +In 5.85196 2.93118 2.93118 -0.006815 -0.00394 -0.00394 +P 8.87695 8.87695 8.87695 -0.009114 -0.009114 -0.009114 +P 10.17436 10.17436 10.17436 0.033337 0.033337 0.033337 +P 10.17608 7.40868 7.40868 0.047994 0.0076 0.0076 +P 7.40868 10.17608 7.40868 0.0076 0.047994 0.0076 +P 7.40868 7.40868 10.17608 0.0076 0.0076 0.047994 +P 1.51604 10.27857 7.2741 0.010497 -0.00895 0.011312 +P 1.51604 7.2741 10.27857 0.010497 0.011312 -0.00895 +P 10.27857 1.51604 7.2741 -0.00895 0.010497 0.011312 +P 10.27857 7.2741 1.51604 -0.00895 0.011312 0.010497 +P 7.2741 1.51604 10.27857 0.011312 0.010497 -0.00895 +P 7.2741 10.27857 1.51604 0.011312 -0.00895 0.010497 +P 10.26433 10.26433 4.35568 0.024226 0.024226 -0.010134 +P 10.26433 4.35568 10.26433 0.024226 -0.010134 0.024226 +P 4.35568 10.26433 10.26433 -0.010134 0.024226 0.024226 +P 7.28962 7.28962 4.3516 0.016215 0.016215 0.010748 +P 7.28962 4.3516 7.28962 0.016215 0.010748 0.016215 +P 4.3516 7.28962 7.28962 0.010748 0.016215 0.016215 +P 1.45823 1.45823 10.24159 0.000498 0.000498 -0.001723 +P 1.45823 10.24159 1.45823 0.000498 -0.001723 0.000498 +P 10.24159 1.45823 1.45823 -0.001723 0.000498 0.000498 +P 1.45763 7.28829 4.40008 0.007941 0.032332 -0.01368 +P 1.45763 4.40008 7.28829 0.007941 -0.01368 0.032332 +P 7.28829 1.45763 4.40008 0.032332 0.007941 -0.01368 +P 4.40008 1.45763 7.28829 -0.01368 0.007941 0.032332 +P 7.28829 4.40008 1.45763 0.032332 -0.01368 0.007941 +P 4.40008 7.28829 1.45763 -0.01368 0.032332 0.007941 +P 10.25983 4.38108 4.38108 -0.018248 -0.008165 -0.008165 +P 4.38108 10.25983 4.38108 -0.008165 -0.018248 -0.008165 +P 4.38108 4.38108 10.25983 -0.008165 -0.008165 -0.018248 +P 1.46928 1.46928 4.38947 -0.008564 -0.008564 -0.014781 +P 1.46928 4.38947 1.46928 -0.008564 -0.014781 -0.008564 +P 4.38947 1.46928 1.46928 -0.014781 -0.008564 -0.008564 +P 4.38922 4.38922 4.38922 -0.01531 -0.01531 -0.01531 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72513014 stress="0.84842 -0.23068 -0.23068 -0.23068 0.84842 -0.23068 -0.23068 -0.23068 0.84842" pbc="T T T" +In 0.1865 8.77762 8.77762 -0.00697 0.008782 0.008782 +In 8.77762 0.1865 8.77762 0.008782 -0.00697 0.008782 +In 8.77762 8.77762 0.1865 0.008782 0.008782 -0.00697 +In 8.77595 8.77595 5.74267 0.016165 0.016165 0.01036 +In 8.77595 5.74267 8.77595 0.016165 0.01036 0.016165 +In 5.74267 8.77595 8.77595 0.01036 0.016165 0.016165 +In 0.0196 0.0196 0.0196 0.014554 0.014554 0.014554 +In 0.00455 0.00455 5.83811 -0.013484 -0.013484 0.002831 +In 0.00455 5.83811 0.00455 -0.013484 0.002831 -0.013484 +In 5.83811 0.00455 0.00455 0.002831 -0.013484 -0.013484 +In 11.65198 5.87541 5.87541 -0.01241 -0.012476 -0.012476 +In 5.87541 11.65198 5.87541 -0.012476 -0.01241 -0.012476 +In 5.87541 5.87541 11.65198 -0.012476 -0.012476 -0.01241 +In 5.84614 5.84614 5.84614 0.005907 0.005907 0.005907 +In 2.94648 0.03232 8.76585 -0.02069 -0.013648 0.015423 +In 2.94648 8.76585 0.03232 -0.02069 0.015423 -0.013648 +In 0.03232 2.94648 8.76585 -0.013648 -0.02069 0.015423 +In 0.03232 8.76585 2.94648 -0.013648 0.015423 -0.02069 +In 8.76585 2.94648 0.03232 0.015423 -0.02069 -0.013648 +In 8.76585 0.03232 2.94648 0.015423 -0.013648 -0.02069 +In 2.93287 8.76855 5.80443 -0.014245 0.007793 0.01989 +In 2.93287 5.80443 8.76855 -0.014245 0.01989 0.007793 +In 8.76855 2.93287 5.80443 0.007793 -0.014245 0.01989 +In 5.80443 2.93287 8.76855 0.01989 -0.014245 0.007793 +In 8.76855 5.80443 2.93287 0.007793 0.01989 -0.014245 +In 5.80443 8.76855 2.93287 0.01989 0.007793 -0.014245 +In 2.91912 2.91912 0.01274 -0.006392 -0.006392 -0.038144 +In 2.91912 0.01274 2.91912 -0.006392 -0.038144 -0.006392 +In 0.01274 2.91912 2.91912 -0.038144 -0.006392 -0.006392 +In 2.93126 2.93126 5.85166 -0.012007 -0.012007 -0.01279 +In 2.93126 5.85166 2.93126 -0.012007 -0.01279 -0.012007 +In 5.85166 2.93126 2.93126 -0.01279 -0.012007 -0.012007 +P 8.89596 8.89596 8.89596 -0.039343 -0.039343 -0.039343 +P 10.1874 10.1874 10.1874 0.048693 0.048693 0.048693 +P 10.18629 7.40612 7.40612 0.049015 0.006144 0.006144 +P 7.40612 10.18629 7.40612 0.006144 0.049015 0.006144 +P 7.40612 7.40612 10.18629 0.006144 0.006144 0.049015 +P 1.5167 10.27782 7.2706 0.008625 -0.010838 0.017686 +P 1.5167 7.2706 10.27782 0.008625 0.017686 -0.010838 +P 10.27782 1.5167 7.2706 -0.010838 0.008625 0.017686 +P 10.27782 7.2706 1.5167 -0.010838 0.017686 0.008625 +P 7.2706 1.5167 10.27782 0.017686 0.008625 -0.010838 +P 7.2706 10.27782 1.5167 0.017686 -0.010838 0.008625 +P 10.26189 10.26189 4.35952 0.002495 0.002495 -0.009355 +P 10.26189 4.35952 10.26189 0.002495 -0.009355 0.002495 +P 4.35952 10.26189 10.26189 -0.009355 0.002495 0.002495 +P 7.29152 7.29152 4.35702 0.003923 0.003923 -0.007039 +P 7.29152 4.35702 7.29152 0.003923 -0.007039 0.003923 +P 4.35702 7.29152 7.29152 -0.007039 0.003923 0.003923 +P 1.45914 1.45914 10.23516 -0.001932 -0.001932 -0.013342 +P 1.45914 10.23516 1.45914 -0.001932 -0.013342 -0.001932 +P 10.23516 1.45914 1.45914 -0.013342 -0.001932 -0.001932 +P 1.45668 7.28428 4.4009 0.016625 0.03318 -0.010892 +P 1.45668 4.4009 7.28428 0.016625 -0.010892 0.03318 +P 7.28428 1.45668 4.4009 0.03318 0.016625 -0.010892 +P 4.4009 1.45668 7.28428 -0.010892 0.016625 0.03318 +P 7.28428 4.4009 1.45668 0.03318 -0.010892 0.016625 +P 4.4009 7.28428 1.45668 -0.010892 0.03318 0.016625 +P 10.25917 4.37618 4.37618 -0.038972 -0.001404 -0.001404 +P 4.37618 10.25917 4.37618 -0.001404 -0.038972 -0.001404 +P 4.37618 4.37618 10.25917 -0.001404 -0.001404 -0.038972 +P 1.46906 1.46906 4.38838 -0.009382 -0.009382 -0.008959 +P 1.46906 4.38838 1.46906 -0.009382 -0.008959 -0.009382 +P 4.38838 1.46906 1.46906 -0.008959 -0.009382 -0.009382 +P 4.38791 4.38791 4.38791 -0.00272 -0.00272 -0.00272 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72737001 stress="0.80189 -0.15989 -0.15989 -0.15989 0.80189 -0.15989 -0.15989 -0.15989 0.80189" pbc="T T T" +In 0.18661 8.7785 8.7785 -0.008855 0.014229 0.014229 +In 8.7785 0.18661 8.7785 0.014229 -0.008855 0.014229 +In 8.7785 8.7785 0.18661 0.014229 0.014229 -0.008855 +In 8.77611 8.77611 5.74552 0.017713 0.017713 0.009286 +In 8.77611 5.74552 8.77611 0.017713 0.009286 0.017713 +In 5.74552 8.77611 8.77611 0.009286 0.017713 0.017713 +In 0.02265 0.02265 0.02265 0.013649 0.013649 0.013649 +In 0.00372 0.00372 5.83769 -0.006682 -0.006682 0.008682 +In 0.00372 5.83769 0.00372 -0.006682 0.008682 -0.006682 +In 5.83769 0.00372 0.00372 0.008682 -0.006682 -0.006682 +In 11.65055 5.87406 5.87406 0.002595 -0.014351 -0.014351 +In 5.87406 11.65055 5.87406 -0.014351 0.002595 -0.014351 +In 5.87406 5.87406 11.65055 -0.014351 -0.014351 0.002595 +In 5.8463 5.8463 5.8463 0.002058 0.002058 0.002058 +In 2.94658 0.03101 8.76555 -0.016897 -0.007338 0.013707 +In 2.94658 8.76555 0.03101 -0.016897 0.013707 -0.007338 +In 0.03101 2.94658 8.76555 -0.007338 -0.016897 0.013707 +In 0.03101 8.76555 2.94658 -0.007338 0.013707 -0.016897 +In 8.76555 2.94658 0.03101 0.013707 -0.016897 -0.007338 +In 8.76555 0.03101 2.94658 0.013707 -0.007338 -0.016897 +In 2.93249 8.76802 5.80515 -0.009512 0.005604 0.017698 +In 2.93249 5.80515 8.76802 -0.009512 0.017698 0.005604 +In 8.76802 2.93249 5.80515 0.005604 -0.009512 0.017698 +In 5.80515 2.93249 8.76802 0.017698 -0.009512 0.005604 +In 8.76802 5.80515 2.93249 0.005604 0.017698 -0.009512 +In 5.80515 8.76802 2.93249 0.017698 0.005604 -0.009512 +In 2.9183 2.9183 0.01125 -0.002963 -0.002963 -0.032109 +In 2.9183 0.01125 2.9183 -0.002963 -0.032109 -0.002963 +In 0.01125 2.9183 2.9183 -0.032109 -0.002963 -0.002963 +In 2.93076 2.93076 5.85105 -0.011176 -0.011176 -0.009446 +In 2.93076 5.85105 2.93076 -0.011176 -0.009446 -0.011176 +In 5.85105 2.93076 2.93076 -0.009446 -0.011176 -0.011176 +P 8.89796 8.89796 8.89796 -0.017884 -0.017884 -0.017884 +P 10.19206 10.19206 10.19206 0.028463 0.028463 0.028463 +P 10.19042 7.40589 7.40589 0.031861 0.001852 0.001852 +P 7.40589 10.19042 7.40589 0.001852 0.031861 0.001852 +P 7.40589 7.40589 10.19042 0.001852 0.001852 0.031861 +P 1.5172 10.27721 7.27069 -0.000972 -0.004768 0.014357 +P 1.5172 7.27069 10.27721 -0.000972 0.014357 -0.004768 +P 10.27721 1.5172 7.27069 -0.004768 -0.000972 0.014357 +P 10.27721 7.27069 1.5172 -0.004768 0.014357 -0.000972 +P 7.27069 1.5172 10.27721 0.014357 -0.000972 -0.004768 +P 7.27069 10.27721 1.5172 0.014357 -0.004768 -0.000972 +P 10.26152 10.26152 4.35987 -0.001722 -0.001722 -0.007611 +P 10.26152 4.35987 10.26152 -0.001722 -0.007611 -0.001722 +P 4.35987 10.26152 10.26152 -0.007611 -0.001722 -0.001722 +P 7.29206 7.29206 4.35777 0.004591 0.004591 -0.00349 +P 7.29206 4.35777 7.29206 0.004591 -0.00349 0.004591 +P 4.35777 7.29206 7.29206 -0.00349 0.004591 0.004591 +P 1.45923 1.45923 10.23332 -0.004919 -0.004919 -0.008578 +P 1.45923 10.23332 1.45923 -0.004919 -0.008578 -0.004919 +P 10.23332 1.45923 1.45923 -0.008578 -0.004919 -0.004919 +P 1.45721 7.28494 4.40059 0.006302 0.021868 -0.00882 +P 1.45721 4.40059 7.28494 0.006302 -0.00882 0.021868 +P 7.28494 1.45721 4.40059 0.021868 0.006302 -0.00882 +P 4.40059 1.45721 7.28494 -0.00882 0.006302 0.021868 +P 7.28494 4.40059 1.45721 0.021868 -0.00882 0.006302 +P 4.40059 7.28494 1.45721 -0.00882 0.021868 0.006302 +P 10.25735 4.37516 4.37516 -0.032651 0.000594 0.000594 +P 4.37516 10.25735 4.37516 0.000594 -0.032651 0.000594 +P 4.37516 4.37516 10.25735 0.000594 0.000594 -0.032651 +P 1.46861 1.46861 4.38777 -0.011922 -0.011922 -0.009616 +P 1.46861 4.38777 1.46861 -0.011922 -0.009616 -0.011922 +P 4.38777 1.46861 1.46861 -0.009616 -0.011922 -0.011922 +P 4.38753 4.38753 4.38753 0.000702 0.000702 0.000702 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72971017 stress="0.6783 0.02017 0.02017 0.02017 0.6783 0.02017 0.02017 0.02017 0.6783" pbc="T T T" +In 0.1869 8.78071 8.78071 -0.014287 0.028043 0.028043 +In 8.78071 0.1869 8.78071 0.028043 -0.014287 0.028043 +In 8.78071 8.78071 0.1869 0.028043 0.028043 -0.014287 +In 8.7765 8.7765 5.75263 0.021749 0.021749 0.006402 +In 8.7765 5.75263 8.7765 0.021749 0.006402 0.021749 +In 5.75263 8.7765 8.7765 0.006402 0.021749 0.021749 +In 0.03024 0.03024 0.03024 0.011015 0.011015 0.011015 +In 0.00164 0.00164 5.83667 0.01041 0.01041 0.023496 +In 0.00164 5.83667 0.00164 0.01041 0.023496 0.01041 +In 5.83667 0.00164 0.00164 0.023496 0.01041 0.01041 +In 11.647 5.87071 5.87071 0.039854 -0.018977 -0.018977 +In 5.87071 11.647 5.87071 -0.018977 0.039854 -0.018977 +In 5.87071 5.87071 11.647 -0.018977 -0.018977 0.039854 +In 5.8467 5.8467 5.8467 -0.00736 -0.00736 -0.00736 +In 2.94684 0.02772 8.7648 -0.007718 0.008711 0.009881 +In 2.94684 8.7648 0.02772 -0.007718 0.009881 0.008711 +In 0.02772 2.94684 8.7648 0.008711 -0.007718 0.009881 +In 0.02772 8.7648 2.94684 0.008711 0.009881 -0.007718 +In 8.7648 2.94684 0.02772 0.009881 -0.007718 0.008711 +In 8.7648 0.02772 2.94684 0.009881 0.008711 -0.007718 +In 2.93156 8.76671 5.80693 0.002192 0.000368 0.012338 +In 2.93156 5.80693 8.76671 0.002192 0.012338 0.000368 +In 8.76671 2.93156 5.80693 0.000368 0.002192 0.012338 +In 5.80693 2.93156 8.76671 0.012338 0.002192 0.000368 +In 8.76671 5.80693 2.93156 0.000368 0.012338 0.002192 +In 5.80693 8.76671 2.93156 0.012338 0.000368 0.002192 +In 2.91627 2.91627 0.00753 0.005801 0.005801 -0.017409 +In 2.91627 0.00753 2.91627 0.005801 -0.017409 0.005801 +In 0.00753 2.91627 2.91627 -0.017409 0.005801 0.005801 +In 2.92949 2.92949 5.84952 -0.009266 -0.009266 -0.000896 +In 2.92949 5.84952 2.92949 -0.009266 -0.000896 -0.009266 +In 5.84952 2.92949 2.92949 -0.000896 -0.009266 -0.009266 +P 8.90295 8.90295 8.90295 0.034295 0.034295 0.034295 +P 10.2037 10.2037 10.2037 -0.020655 -0.020655 -0.020655 +P 10.20072 7.40531 7.40531 -0.011102 -0.009596 -0.009596 +P 7.40531 10.20072 7.40531 -0.009596 -0.011102 -0.009596 +P 7.40531 7.40531 10.20072 -0.009596 -0.009596 -0.011102 +P 1.51846 10.27567 7.2709 -0.024961 0.010286 0.006208 +P 1.51846 7.2709 10.27567 -0.024961 0.006208 0.010286 +P 10.27567 1.51846 7.2709 0.010286 -0.024961 0.006208 +P 10.27567 7.2709 1.51846 0.010286 0.006208 -0.024961 +P 7.2709 1.51846 10.27567 0.006208 -0.024961 0.010286 +P 7.2709 10.27567 1.51846 0.006208 0.010286 -0.024961 +P 10.26061 10.26061 4.36072 -0.012317 -0.012317 -0.003322 +P 10.26061 4.36072 10.26061 -0.012317 -0.003322 -0.012317 +P 4.36072 10.26061 10.26061 -0.003322 -0.012317 -0.012317 +P 7.29341 7.29341 4.35964 0.006231 0.006231 0.005344 +P 7.29341 4.35964 7.29341 0.006231 0.005344 0.006231 +P 4.35964 7.29341 7.29341 0.005344 0.006231 0.006231 +P 1.45946 1.45946 10.22873 -0.012336 -0.012336 0.003545 +P 1.45946 10.22873 1.45946 -0.012336 0.003545 -0.012336 +P 10.22873 1.45946 1.45946 0.003545 -0.012336 -0.012336 +P 1.45855 7.2866 4.3998 -0.019376 -0.006214 -0.003912 +P 1.45855 4.3998 7.2866 -0.019376 -0.003912 -0.006214 +P 7.2866 1.45855 4.3998 -0.006214 -0.019376 -0.003912 +P 4.3998 1.45855 7.2866 -0.003912 -0.019376 -0.006214 +P 7.2866 4.3998 1.45855 -0.006214 -0.003912 -0.019376 +P 4.3998 7.2866 1.45855 -0.003912 -0.006214 -0.019376 +P 10.25279 4.37262 4.37262 -0.016943 0.005738 0.005738 +P 4.37262 10.25279 4.37262 0.005738 -0.016943 0.005738 +P 4.37262 4.37262 10.25279 0.005738 0.005738 -0.016943 +P 1.46748 1.46748 4.38626 -0.018236 -0.018236 -0.011252 +P 1.46748 4.38626 1.46748 -0.018236 -0.011252 -0.018236 +P 4.38626 1.46748 1.46748 -0.011252 -0.018236 -0.018236 +P 4.38659 4.38659 4.38659 0.009177 0.009177 0.009177 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73202948 stress="0.64304 -0.0675 -0.0675 -0.0675 0.64304 -0.0675 -0.0675 -0.0675 0.64304" pbc="T T T" +In 0.18609 8.7835 8.7835 -0.013536 0.01744 0.01744 +In 8.7835 0.18609 8.7835 0.01744 -0.013536 0.01744 +In 8.7835 8.7835 0.18609 0.01744 0.01744 -0.013536 +In 8.77809 8.77809 5.75614 0.009293 0.009293 0.009043 +In 8.77809 5.75614 8.77809 0.009293 0.009043 0.009293 +In 5.75614 8.77809 8.77809 0.009043 0.009293 0.009293 +In 0.03426 0.03426 0.03426 0.001197 0.001197 0.001197 +In 0.00141 0.00141 5.83775 0.004421 0.004421 0.010336 +In 0.00141 5.83775 0.00141 0.004421 0.010336 0.004421 +In 5.83775 0.00141 0.00141 0.010336 0.004421 0.004421 +In 11.64805 5.86802 5.86802 0.028847 -0.010675 -0.010675 +In 5.86802 11.64805 5.86802 -0.010675 0.028847 -0.010675 +In 5.86802 5.86802 11.64805 -0.010675 -0.010675 0.028847 +In 5.8464 5.8464 5.8464 -0.002785 -0.002785 -0.002785 +In 2.94645 0.02686 8.76512 -0.002164 0.005431 0.003228 +In 2.94645 8.76512 0.02686 -0.002164 0.003228 0.005431 +In 0.02686 2.94645 8.76512 0.005431 -0.002164 0.003228 +In 0.02686 8.76512 2.94645 0.005431 0.003228 -0.002164 +In 8.76512 2.94645 0.02686 0.003228 -0.002164 0.005431 +In 8.76512 0.02686 2.94645 0.003228 0.005431 -0.002164 +In 2.93129 8.76617 5.80851 -0.002793 -0.005822 0.010678 +In 2.93129 5.80851 8.76617 -0.002793 0.010678 -0.005822 +In 8.76617 2.93129 5.80851 -0.005822 -0.002793 0.010678 +In 5.80851 2.93129 8.76617 0.010678 -0.002793 -0.005822 +In 8.76617 5.80851 2.93129 -0.005822 0.010678 -0.002793 +In 5.80851 8.76617 2.93129 0.010678 -0.005822 -0.002793 +In 2.91576 2.91576 0.00477 0.007811 0.007811 -0.010309 +In 2.91576 0.00477 2.91576 0.007811 -0.010309 0.007811 +In 0.00477 2.91576 2.91576 -0.010309 0.007811 0.007811 +In 2.92834 2.92834 5.84879 -0.007815 -0.007815 -0.001379 +In 2.92834 5.84879 2.92834 -0.007815 -0.001379 -0.007815 +In 5.84879 2.92834 2.92834 -0.001379 -0.007815 -0.007815 +P 8.90736 8.90736 8.90736 0.024788 0.024788 0.024788 +P 10.20741 10.20741 10.20741 -0.010129 -0.010129 -0.010129 +P 10.20448 7.40444 7.40444 -0.006237 -0.013653 -0.013653 +P 7.40444 10.20448 7.40444 -0.013653 -0.006237 -0.013653 +P 7.40444 7.40444 10.20448 -0.013653 -0.013653 -0.006237 +P 1.51738 10.27567 7.2714 -0.019101 0.008967 0.005756 +P 1.51738 7.2714 10.27567 -0.019101 0.005756 0.008967 +P 10.27567 1.51738 7.2714 0.008967 -0.019101 0.005756 +P 10.27567 7.2714 1.51738 0.008967 0.005756 -0.019101 +P 7.2714 1.51738 10.27567 0.005756 -0.019101 0.008967 +P 7.2714 10.27567 1.51738 0.005756 0.008967 -0.019101 +P 10.25941 10.25941 4.36087 0.001596 0.001596 -0.001145 +P 10.25941 4.36087 10.25941 0.001596 -0.001145 0.001596 +P 4.36087 10.25941 10.25941 -0.001145 0.001596 0.001596 +P 7.2944 7.2944 4.36081 0.008542 0.008542 0.01275 +P 7.2944 4.36081 7.2944 0.008542 0.01275 0.008542 +P 4.36081 7.2944 7.2944 0.01275 0.008542 0.008542 +P 1.45876 1.45876 10.22697 -0.007574 -0.007574 0.009143 +P 1.45876 10.22697 1.45876 -0.007574 0.009143 -0.007574 +P 10.22697 1.45876 1.45876 0.009143 -0.007574 -0.007574 +P 1.45787 7.28691 4.39921 -0.012224 -0.008202 -0.004659 +P 1.45787 4.39921 7.28691 -0.012224 -0.004659 -0.008202 +P 7.28691 1.45787 4.39921 -0.008202 -0.012224 -0.004659 +P 4.39921 1.45787 7.28691 -0.004659 -0.012224 -0.008202 +P 7.28691 4.39921 1.45787 -0.008202 -0.004659 -0.012224 +P 4.39921 7.28691 1.45787 -0.004659 -0.008202 -0.012224 +P 10.2497 4.37189 4.37189 -0.004312 0.005323 0.005323 +P 4.37189 10.2497 4.37189 0.005323 -0.004312 0.005323 +P 4.37189 4.37189 10.2497 0.005323 0.005323 -0.004312 +P 1.4658 1.4658 4.38487 -0.011667 -0.011667 -0.011167 +P 1.4658 4.38487 1.4658 -0.011667 -0.011167 -0.011667 +P 4.38487 1.4658 1.4658 -0.011167 -0.011667 -0.011667 +P 4.38678 4.38678 4.38678 0.000618 0.000618 0.000618 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73369032 stress="0.58828 -0.20635 -0.20635 -0.20635 0.58828 -0.20635 -0.20635 -0.20635 0.58828" pbc="T T T" +In 0.18478 8.78799 8.78799 -0.01242 0.000301 0.000301 +In 8.78799 0.18478 8.78799 0.000301 -0.01242 0.000301 +In 8.78799 8.78799 0.18478 0.000301 0.000301 -0.01242 +In 8.78065 8.78065 5.76179 -0.010545 -0.010545 0.013835 +In 8.78065 5.76179 8.78065 -0.010545 0.013835 -0.010545 +In 5.76179 8.78065 8.78065 0.013835 -0.010545 -0.010545 +In 0.04074 0.04074 0.04074 -0.015208 -0.015208 -0.015208 +In 0.00105 0.00105 5.8395 -0.005088 -0.005088 -0.010775 +In 0.00105 5.8395 0.00105 -0.005088 -0.010775 -0.005088 +In 5.8395 0.00105 0.00105 -0.010775 -0.005088 -0.005088 +In 11.64975 5.86368 5.86368 0.011263 0.002631 0.002631 +In 5.86368 11.64975 5.86368 0.002631 0.011263 0.002631 +In 5.86368 5.86368 11.64975 0.002631 0.002631 0.011263 +In 5.84591 5.84591 5.84591 0.004647 0.004647 0.004647 +In 2.94583 0.02547 8.76564 0.006771 0.000163 -0.007371 +In 2.94583 8.76564 0.02547 0.006771 -0.007371 0.000163 +In 0.02547 2.94583 8.76564 0.000163 0.006771 -0.007371 +In 0.02547 8.76564 2.94583 0.000163 -0.007371 0.006771 +In 8.76564 2.94583 0.02547 -0.007371 0.006771 0.000163 +In 8.76564 0.02547 2.94583 -0.007371 0.000163 0.006771 +In 2.93087 8.76529 5.81106 -0.010808 -0.015641 0.007997 +In 2.93087 5.81106 8.76529 -0.010808 0.007997 -0.015641 +In 8.76529 2.93087 5.81106 -0.015641 -0.010808 0.007997 +In 5.81106 2.93087 8.76529 0.007997 -0.010808 -0.015641 +In 8.76529 5.81106 2.93087 -0.015641 0.007997 -0.010808 +In 5.81106 8.76529 2.93087 0.007997 -0.015641 -0.010808 +In 2.91494 2.91494 0.00033 0.011024 0.011024 0.000938 +In 2.91494 0.00033 2.91494 0.011024 0.000938 0.011024 +In 0.00033 2.91494 2.91494 0.000938 0.011024 0.011024 +In 2.92648 2.92648 5.84762 -0.005448 -0.005448 -0.002122 +In 2.92648 5.84762 2.92648 -0.005448 -0.002122 -0.005448 +In 5.84762 2.92648 2.92648 -0.002122 -0.005448 -0.005448 +P 8.91445 8.91445 8.91445 0.009718 0.009718 0.009718 +P 10.21339 10.21339 10.21339 0.007662 0.007662 0.007662 +P 10.21053 7.40302 7.40302 0.001634 -0.020854 -0.020854 +P 7.40302 10.21053 7.40302 -0.020854 0.001634 -0.020854 +P 7.40302 7.40302 10.21053 -0.020854 -0.020854 0.001634 +P 1.51563 10.27567 7.27221 -0.00969 0.00675 0.005093 +P 1.51563 7.27221 10.27567 -0.00969 0.005093 0.00675 +P 10.27567 1.51563 7.27221 0.00675 -0.00969 0.005093 +P 10.27567 7.27221 1.51563 0.00675 0.005093 -0.00969 +P 7.27221 1.51563 10.27567 0.005093 -0.00969 0.00675 +P 7.27221 10.27567 1.51563 0.005093 0.00675 -0.00969 +P 10.25747 10.25747 4.36112 0.023879 0.023879 0.002169 +P 10.25747 4.36112 10.25747 0.023879 0.002169 0.023879 +P 4.36112 10.25747 10.25747 0.002169 0.023879 0.023879 +P 7.296 7.296 4.36268 0.012149 0.012149 0.024578 +P 7.296 4.36268 7.296 0.012149 0.024578 0.012149 +P 4.36268 7.296 7.296 0.024578 0.012149 0.012149 +P 1.45762 1.45762 10.22413 7.1e-5 7.1e-5 0.018207 +P 1.45762 10.22413 1.45762 7.1e-5 0.018207 7.1e-5 +P 10.22413 1.45762 1.45762 0.018207 7.1e-5 7.1e-5 +P 1.45677 7.28741 4.39825 -0.000753 -0.01144 -0.005818 +P 1.45677 4.39825 7.28741 -0.000753 -0.005818 -0.01144 +P 7.28741 1.45677 4.39825 -0.01144 -0.000753 -0.005818 +P 4.39825 1.45677 7.28741 -0.005818 -0.000753 -0.01144 +P 7.28741 4.39825 1.45677 -0.01144 -0.005818 -0.000753 +P 4.39825 7.28741 1.45677 -0.005818 -0.01144 -0.000753 +P 10.24473 4.37071 4.37071 0.016031 0.004757 0.004757 +P 4.37071 10.24473 4.37071 0.004757 0.016031 0.004757 +P 4.37071 4.37071 10.24473 0.004757 0.004757 0.016031 +P 1.46309 1.46309 4.38263 -0.001122 -0.001122 -0.010991 +P 1.46309 4.38263 1.46309 -0.001122 -0.010991 -0.001122 +P 4.38263 1.46309 1.46309 -0.010991 -0.001122 -0.001122 +P 4.38709 4.38709 4.38709 -0.013181 -0.013181 -0.013181 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73506582 stress="0.53773 -0.17266 -0.17266 -0.17266 0.53773 -0.17266 -0.17266 -0.17266 0.53773" pbc="T T T" +In 0.18321 8.78975 8.78975 -0.01205 -0.009253 -0.009253 +In 8.78975 0.18321 8.78975 -0.009253 -0.01205 -0.009253 +In 8.78975 8.78975 0.18321 -0.009253 -0.009253 -0.01205 +In 8.78072 8.78072 5.76517 0.008175 0.008175 0.007971 +In 8.78072 5.76517 8.78072 0.008175 0.007971 0.008175 +In 5.76517 8.78072 8.78072 0.007971 0.008175 0.008175 +In 0.04193 0.04193 0.04193 -0.012522 -0.012522 -0.012522 +In 0.00047 0.00047 5.83925 0.004693 0.004693 -0.010333 +In 0.00047 5.83925 0.00047 0.004693 -0.010333 0.004693 +In 5.83925 0.00047 0.00047 -0.010333 0.004693 0.004693 +In 11.65138 5.86223 5.86223 -0.000263 0.003052 0.003052 +In 5.86223 11.65138 5.86223 0.003052 -0.000263 0.003052 +In 5.86223 5.86223 11.65138 0.003052 0.003052 -0.000263 +In 5.84612 5.84612 5.84612 -0.003205 -0.003205 -0.003205 +In 2.94617 0.02495 8.7652 0.001192 0.002426 0.001263 +In 2.94617 8.7652 0.02495 0.001192 0.001263 0.002426 +In 0.02495 2.94617 8.7652 0.002426 0.001192 0.001263 +In 0.02495 8.7652 2.94617 0.002426 0.001263 0.001192 +In 8.7652 2.94617 0.02495 0.001263 0.001192 0.002426 +In 8.7652 0.02495 2.94617 0.001263 0.002426 0.001192 +In 2.92977 8.7636 5.81273 -0.004465 -0.004529 0.00196 +In 2.92977 5.81273 8.7636 -0.004465 0.00196 -0.004529 +In 8.7636 2.92977 5.81273 -0.004529 -0.004465 0.00196 +In 5.81273 2.92977 8.7636 0.00196 -0.004465 -0.004529 +In 8.7636 5.81273 2.92977 -0.004529 0.00196 -0.004465 +In 5.81273 8.7636 2.92977 0.00196 -0.004529 -0.004465 +In 2.91558 2.91558 -0.0013 0.005247 0.005247 0.005253 +In 2.91558 -0.0013 2.91558 0.005247 0.005253 0.005247 +In -0.0013 2.91558 2.91558 0.005253 0.005247 0.005247 +In 2.92529 2.92529 5.84699 -0.006304 -0.006304 -0.00981 +In 2.92529 5.84699 2.92529 -0.006304 -0.00981 -0.006304 +In 5.84699 2.92529 2.92529 -0.00981 -0.006304 -0.006304 +P 8.91803 8.91803 8.91803 0.002937 0.002937 0.002937 +P 10.21636 10.21636 10.21636 0.012375 0.012375 0.012375 +P 10.213 7.40068 7.40068 0.01468 -0.01773 -0.01773 +P 7.40068 10.213 7.40068 -0.01773 0.01468 -0.01773 +P 7.40068 7.40068 10.213 -0.01773 -0.01773 0.01468 +P 1.51413 10.27625 7.27296 -0.00206 -0.002005 0.001595 +P 1.51413 7.27296 10.27625 -0.00206 0.001595 -0.002005 +P 10.27625 1.51413 7.27296 -0.002005 -0.00206 0.001595 +P 10.27625 7.27296 1.51413 -0.002005 0.001595 -0.00206 +P 7.27296 1.51413 10.27625 0.001595 -0.00206 -0.002005 +P 7.27296 10.27625 1.51413 0.001595 -0.002005 -0.00206 +P 10.25878 10.25878 4.36141 6.0e-5 6.0e-5 0.006367 +P 10.25878 4.36141 10.25878 6.0e-5 0.006367 6.0e-5 +P 4.36141 10.25878 10.25878 0.006367 6.0e-5 6.0e-5 +P 7.29767 7.29767 4.36552 0.002022 0.002022 0.008157 +P 7.29767 4.36552 7.29767 0.002022 0.008157 0.002022 +P 4.36552 7.29767 7.29767 0.008157 0.002022 0.002022 +P 1.45719 1.45719 10.22461 0.005646 0.005646 0.003056 +P 1.45719 10.22461 1.45719 0.005646 0.003056 0.005646 +P 10.22461 1.45719 1.45719 0.003056 0.005646 0.005646 +P 1.45628 7.28662 4.39737 0.007026 -0.00756 -0.001983 +P 1.45628 4.39737 7.28662 0.007026 -0.001983 -0.00756 +P 7.28662 1.45628 4.39737 -0.00756 0.007026 -0.001983 +P 4.39737 1.45628 7.28662 -0.001983 0.007026 -0.00756 +P 7.28662 4.39737 1.45628 -0.00756 -0.001983 0.007026 +P 4.39737 7.28662 1.45628 -0.001983 -0.00756 0.007026 +P 10.24419 4.37066 4.37066 -0.00274 0.005684 0.005684 +P 4.37066 10.24419 4.37066 0.005684 -0.00274 0.005684 +P 4.37066 4.37066 10.24419 0.005684 0.005684 -0.00274 +P 1.46195 1.46195 4.38082 0.003136 0.003136 -0.000411 +P 1.46195 4.38082 1.46195 0.003136 -0.000411 0.003136 +P 4.38082 1.46195 1.46195 -0.000411 0.003136 0.003136 +P 4.38607 4.38607 4.38607 -0.004036 -0.004036 -0.004036 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73531403 stress="0.4965 -0.15098 -0.15098 -0.15098 0.4965 -0.15098 -0.15098 -0.15098 0.4965" pbc="T T T" +In 0.18227 8.7908 8.7908 -0.012126 -0.014665 -0.014665 +In 8.7908 0.18227 8.7908 -0.014665 -0.012126 -0.014665 +In 8.7908 8.7908 0.18227 -0.014665 -0.014665 -0.012126 +In 8.78077 8.78077 5.76719 0.019331 0.019331 0.005102 +In 8.78077 5.76719 8.78077 0.019331 0.005102 0.019331 +In 5.76719 8.78077 8.78077 0.005102 0.019331 0.019331 +In 0.04264 0.04264 0.04264 -0.010611 -0.010611 -0.010611 +In 0.00012 0.00012 5.8391 0.010433 0.010433 -0.010081 +In 0.00012 5.8391 0.00012 0.010433 -0.010081 0.010433 +In 5.8391 0.00012 0.00012 -0.010081 0.010433 0.010433 +In 11.65236 5.86136 5.86136 -0.006915 0.003075 0.003075 +In 5.86136 11.65236 5.86136 0.003075 -0.006915 0.003075 +In 5.86136 5.86136 11.65236 0.003075 0.003075 -0.006915 +In 5.84624 5.84624 5.84624 -0.007769 -0.007769 -0.007769 +In 2.94637 0.02464 8.76494 -0.002074 0.003642 0.006372 +In 2.94637 8.76494 0.02464 -0.002074 0.006372 0.003642 +In 0.02464 2.94637 8.76494 0.003642 -0.002074 0.006372 +In 0.02464 8.76494 2.94637 0.003642 0.006372 -0.002074 +In 8.76494 2.94637 0.02464 0.006372 -0.002074 0.003642 +In 8.76494 0.02464 2.94637 0.006372 0.003642 -0.002074 +In 2.92911 8.76259 5.81373 -0.000858 0.001838 -0.001323 +In 2.92911 5.81373 8.76259 -0.000858 -0.001323 0.001838 +In 8.76259 2.92911 5.81373 0.001838 -0.000858 -0.001323 +In 5.81373 2.92911 8.76259 -0.001323 -0.000858 0.001838 +In 8.76259 5.81373 2.92911 0.001838 -0.001323 -0.000858 +In 5.81373 8.76259 2.92911 -0.001323 0.001838 -0.000858 +In 2.91596 2.91596 -0.00228 0.001846 0.001846 0.00751 +In 2.91596 -0.00228 2.91596 0.001846 0.00751 0.001846 +In -0.00228 2.91596 2.91596 0.00751 0.001846 0.001846 +In 2.92458 2.92458 5.84661 -0.007004 -0.007004 -0.014455 +In 2.92458 5.84661 2.92458 -0.007004 -0.014455 -0.007004 +In 5.84661 2.92458 2.92458 -0.014455 -0.007004 -0.007004 +P 8.92017 8.92017 8.92017 -0.000962 -0.000962 -0.000962 +P 10.21814 10.21814 10.21814 0.015412 0.015412 0.015412 +P 10.21448 7.39927 7.39927 0.022613 -0.016008 -0.016008 +P 7.39927 10.21448 7.39927 -0.016008 0.022613 -0.016008 +P 7.39927 7.39927 10.21448 -0.016008 -0.016008 0.022613 +P 1.51322 10.2766 7.27341 0.002524 -0.007258 -0.000484 +P 1.51322 7.27341 10.2766 0.002524 -0.000484 -0.007258 +P 10.2766 1.51322 7.27341 -0.007258 0.002524 -0.000484 +P 10.2766 7.27341 1.51322 -0.007258 -0.000484 0.002524 +P 7.27341 1.51322 10.2766 -0.000484 0.002524 -0.007258 +P 7.27341 10.2766 1.51322 -0.000484 -0.007258 0.002524 +P 10.25957 10.25957 4.36158 -0.014241 -0.014241 0.008738 +P 10.25957 4.36158 10.25957 -0.014241 0.008738 -0.014241 +P 4.36158 10.25957 10.25957 0.008738 -0.014241 -0.014241 +P 7.29866 7.29866 4.36723 -0.004017 -0.004017 -0.00166 +P 7.29866 4.36723 7.29866 -0.004017 -0.00166 -0.004017 +P 4.36723 7.29866 7.29866 -0.00166 -0.004017 -0.004017 +P 1.45693 1.45693 10.22489 0.009034 0.009034 -0.006052 +P 1.45693 10.22489 1.45693 0.009034 -0.006052 0.009034 +P 10.22489 1.45693 1.45693 -0.006052 0.009034 0.009034 +P 1.45599 7.28614 4.39685 0.011759 -0.005179 0.000281 +P 1.45599 4.39685 7.28614 0.011759 0.000281 -0.005179 +P 7.28614 1.45599 4.39685 -0.005179 0.011759 0.000281 +P 4.39685 1.45599 7.28614 0.000281 0.011759 -0.005179 +P 7.28614 4.39685 1.45599 -0.005179 0.000281 0.011759 +P 4.39685 7.28614 1.45599 0.000281 -0.005179 0.011759 +P 10.24387 4.37064 4.37064 -0.014058 0.006296 0.006296 +P 4.37064 10.24387 4.37064 0.006296 -0.014058 0.006296 +P 4.37064 4.37064 10.24387 0.006296 0.006296 -0.014058 +P 1.46126 1.46126 4.37974 0.005688 0.005688 0.005847 +P 1.46126 4.37974 1.46126 0.005688 0.005847 0.005688 +P 4.37974 1.46126 1.46126 0.005847 0.005688 0.005688 +P 4.38546 4.38546 4.38546 0.001455 0.001455 0.001455 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.67962963 stress="1.214 0.11338 0.11338 0.11338 1.214 0.11338 0.11338 0.11338 1.214" pbc="T T T" +In 0.15768 8.78116 8.78116 -0.025318 -0.008324 -0.008324 +In 8.78116 0.15768 8.78116 -0.008324 -0.025318 -0.008324 +In 8.78116 8.78116 0.15768 -0.008324 -0.008324 -0.025318 +In 8.78096 8.78096 5.70069 -0.009509 -0.009509 0.062138 +In 8.78096 5.70069 8.78096 -0.009509 0.062138 -0.009509 +In 5.70069 8.78096 8.78096 0.062138 -0.009509 -0.009509 +In 11.69964 11.69964 11.69964 -0.033043 -0.033043 -0.033043 +In 0.01017 0.01017 5.84761 0.009703 0.009703 0.040513 +In 0.01017 5.84761 0.01017 0.009703 0.040513 0.009703 +In 5.84761 0.01017 0.01017 0.040513 0.009703 0.009703 +In 11.69931 5.86385 5.86385 -0.029628 0.044623 0.044623 +In 5.86385 11.69931 5.86385 0.044623 -0.029628 0.044623 +In 5.86385 5.86385 11.69931 0.044623 0.044623 -0.029628 +In 5.84538 5.84538 5.84538 -0.00419 -0.00419 -0.00419 +In 2.9349 0.03768 8.78293 -0.004645 0.005448 -0.023224 +In 2.9349 8.78293 0.03768 -0.004645 -0.023224 0.005448 +In 0.03768 2.9349 8.78293 0.005448 -0.004645 -0.023224 +In 0.03768 8.78293 2.9349 0.005448 -0.023224 -0.004645 +In 8.78293 2.9349 0.03768 -0.023224 -0.004645 0.005448 +In 8.78293 0.03768 2.9349 -0.023224 0.005448 -0.004645 +In 2.93461 8.77897 5.81804 -0.002829 0.002718 0.011067 +In 2.93461 5.81804 8.77897 -0.002829 0.011067 0.002718 +In 8.77897 2.93461 5.81804 0.002718 -0.002829 0.011067 +In 5.81804 2.93461 8.77897 0.011067 -0.002829 0.002718 +In 8.77897 5.81804 2.93461 0.002718 0.011067 -0.002829 +In 5.81804 8.77897 2.93461 0.011067 0.002718 -0.002829 +In 2.9263 2.9263 0.00346 0.010073 0.010073 -0.012863 +In 2.9263 0.00346 2.9263 0.010073 -0.012863 0.010073 +In 0.00346 2.9263 2.9263 -0.012863 0.010073 0.010073 +In 2.92671 2.92671 5.85108 0.016801 0.016801 0.010013 +In 2.92671 5.85108 2.92671 0.016801 0.010013 0.016801 +In 5.85108 2.92671 2.92671 0.010013 0.016801 0.016801 +P 8.78288 8.78288 8.78288 0.009497 0.009497 0.009497 +P 10.16632 10.16632 10.16632 -0.023622 -0.023622 -0.023622 +P 10.16652 7.39311 7.39311 0.003285 0.038479 0.038479 +P 7.39311 10.16652 7.39311 0.038479 0.003285 0.038479 +P 7.39311 7.39311 10.16652 0.038479 0.038479 0.003285 +P 1.51767 10.27508 7.28506 -0.046909 0.011439 0.021479 +P 1.51767 7.28506 10.27508 -0.046909 0.021479 0.011439 +P 10.27508 1.51767 7.28506 0.011439 -0.046909 0.021479 +P 10.27508 7.28506 1.51767 0.011439 0.021479 -0.046909 +P 7.28506 1.51767 10.27508 0.021479 -0.046909 0.011439 +P 7.28506 10.27508 1.51767 0.021479 0.011439 -0.046909 +P 10.2761 10.2761 4.35396 0.004622 0.004622 -0.016412 +P 10.2761 4.35396 10.2761 0.004622 -0.016412 0.004622 +P 4.35396 10.2761 10.2761 -0.016412 0.004622 0.004622 +P 7.28442 7.28442 4.35448 0.02646 0.02646 -0.031266 +P 7.28442 4.35448 7.28442 0.02646 -0.031266 0.02646 +P 4.35448 7.28442 7.28442 -0.031266 0.02646 0.02646 +P 1.46631 1.46631 10.2483 -0.024726 -0.024726 0.063609 +P 1.46631 10.2483 1.46631 -0.024726 0.063609 -0.024726 +P 10.2483 1.46631 1.46631 0.063609 -0.024726 -0.024726 +P 1.47012 7.30912 4.39478 -0.036998 -0.033804 -0.013849 +P 1.47012 4.39478 7.30912 -0.036998 -0.013849 -0.033804 +P 7.30912 1.47012 4.39478 -0.033804 -0.036998 -0.013849 +P 4.39478 1.47012 7.30912 -0.013849 -0.036998 -0.033804 +P 7.30912 4.39478 1.47012 -0.033804 -0.013849 -0.036998 +P 4.39478 7.30912 1.47012 -0.013849 -0.033804 -0.036998 +P 10.25385 4.39155 4.39155 0.053298 -0.002231 -0.002231 +P 4.39155 10.25385 4.39155 -0.002231 0.053298 -0.002231 +P 4.39155 4.39155 10.25385 -0.002231 -0.002231 0.053298 +P 1.46938 1.46938 4.38722 -0.012871 -0.012871 -0.012375 +P 1.46938 4.38722 1.46938 -0.012871 -0.012375 -0.012871 +P 4.38722 1.46938 1.46938 -0.012375 -0.012871 -0.012871 +P 4.38799 4.38799 4.38799 -0.019622 -0.019622 -0.019622 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73645078 stress="0.4222 -0.12922 -0.12922 -0.12922 0.4222 -0.12922 -0.12922 -0.12922 0.4222" pbc="T T T" +In 0.17967 8.79098 8.79098 -0.009258 -0.015472 -0.015472 +In 8.79098 0.17967 8.79098 -0.015472 -0.009258 -0.015472 +In 8.79098 8.79098 0.17967 -0.015472 -0.015472 -0.009258 +In 8.78271 8.78271 5.77074 0.009097 0.009097 0.007063 +In 8.78271 5.77074 8.78271 0.009097 0.007063 0.009097 +In 5.77074 8.78271 8.78271 0.007063 0.009097 0.009097 +In 0.04268 0.04268 0.04268 0.001908 0.001908 0.001908 +In 0.00061 0.00061 5.83789 0.00772 0.00772 0.000855 +In 0.00061 5.83789 0.00061 0.00772 0.000855 0.00772 +In 5.83789 0.00061 0.00061 0.000855 0.00772 0.00772 +In 11.65316 5.86035 5.86035 -0.003034 -0.005533 -0.005533 +In 5.86035 11.65316 5.86035 -0.005533 -0.003034 -0.005533 +In 5.86035 5.86035 11.65316 -0.005533 -0.005533 -0.003034 +In 5.84568 5.84568 5.84568 -0.007012 -0.007012 -0.007012 +In 2.94648 0.02452 8.76516 0.000158 0.002676 0.001235 +In 2.94648 8.76516 0.02452 0.000158 0.001235 0.002676 +In 0.02452 2.94648 8.76516 0.002676 0.000158 0.001235 +In 0.02452 8.76516 2.94648 0.002676 0.001235 0.000158 +In 8.76516 2.94648 0.02452 0.001235 0.000158 0.002676 +In 8.76516 0.02452 2.94648 0.001235 0.002676 0.000158 +In 2.92804 8.76124 5.81512 0.00749 0.004983 -0.002491 +In 2.92804 5.81512 8.76124 0.00749 -0.002491 0.004983 +In 8.76124 2.92804 5.81512 0.004983 0.00749 -0.002491 +In 5.81512 2.92804 8.76124 -0.002491 0.00749 0.004983 +In 8.76124 5.81512 2.92804 0.004983 -0.002491 0.00749 +In 5.81512 8.76124 2.92804 -0.002491 0.004983 0.00749 +In 2.91671 2.91671 -0.00303 0.00333 0.00333 0.001424 +In 2.91671 -0.00303 2.91671 0.00333 0.001424 0.00333 +In -0.00303 2.91671 2.91671 0.001424 0.00333 0.00333 +In 2.92283 2.92283 5.84464 0.003562 0.003562 -0.010001 +In 2.92283 5.84464 2.92283 0.003562 -0.010001 0.003562 +In 5.84464 2.92283 2.92283 -0.010001 0.003562 0.003562 +P 8.92332 8.92332 8.92332 0.007781 0.007781 0.007781 +P 10.22232 10.22232 10.22232 0.005355 0.005355 0.005355 +P 10.21891 7.3956 7.3956 0.016175 -0.012327 -0.012327 +P 7.3956 10.21891 7.3956 -0.012327 0.016175 -0.012327 +P 7.3956 7.3956 10.21891 -0.012327 -0.012327 0.016175 +P 1.5121 10.27643 7.27404 0.003513 -0.005727 -0.002235 +P 1.5121 7.27404 10.27643 0.003513 -0.002235 -0.005727 +P 10.27643 1.5121 7.27404 -0.005727 0.003513 -0.002235 +P 10.27643 7.27404 1.5121 -0.005727 -0.002235 0.003513 +P 7.27404 1.5121 10.27643 -0.002235 0.003513 -0.005727 +P 7.27404 10.27643 1.5121 -0.002235 -0.005727 0.003513 +P 10.25938 10.25938 4.36268 -0.010524 -0.010524 -0.000281 +P 10.25938 4.36268 10.25938 -0.010524 -0.000281 -0.010524 +P 4.36268 10.25938 10.25938 -0.000281 -0.010524 -0.010524 +P 7.29978 7.29978 4.36964 -0.002195 -0.002195 -0.006264 +P 7.29978 4.36964 7.29978 -0.002195 -0.006264 -0.002195 +P 4.36964 7.29978 7.29978 -0.006264 -0.002195 -0.002195 +P 1.45742 1.45742 10.22474 0.006497 0.006497 -0.002198 +P 1.45742 10.22474 1.45742 0.006497 -0.002198 0.006497 +P 10.22474 1.45742 1.45742 -0.002198 0.006497 0.006497 +P 1.45669 7.28493 4.39609 0.005833 0.000328 -0.000235 +P 1.45669 4.39609 7.28493 0.005833 -0.000235 0.000328 +P 7.28493 1.45669 4.39609 0.000328 0.005833 -0.000235 +P 4.39609 1.45669 7.28493 -0.000235 0.005833 0.000328 +P 7.28493 4.39609 1.45669 0.000328 -0.000235 0.005833 +P 4.39609 7.28493 1.45669 -0.000235 0.000328 0.005833 +P 10.24203 4.37121 4.37121 -0.013129 0.000269 0.000269 +P 4.37121 10.24203 4.37121 0.000269 -0.013129 0.000269 +P 4.37121 4.37121 10.24203 0.000269 0.000269 -0.013129 +P 1.46078 1.46078 4.37866 0.004635 0.004635 0.000396 +P 1.46078 4.37866 1.46078 0.004635 0.000396 0.004635 +P 4.37866 1.46078 1.46078 0.000396 0.004635 0.004635 +P 4.38468 4.38468 4.38468 0.001049 0.001049 0.001049 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73691616 stress="0.31297 -0.09764 -0.09764 -0.09764 0.31297 -0.09764 -0.09764 -0.09764 0.31297" pbc="T T T" +In 0.17632 8.79121 8.79121 -0.006565 -0.016148 -0.016148 +In 8.79121 0.17632 8.79121 -0.016148 -0.006565 -0.016148 +In 8.79121 8.79121 0.17632 -0.016148 -0.016148 -0.006565 +In 8.78521 8.78521 5.77532 -0.003954 -0.003954 0.010718 +In 8.78521 5.77532 8.78521 -0.003954 0.010718 -0.003954 +In 5.77532 8.78521 8.78521 0.010718 -0.003954 -0.003954 +In 0.04275 0.04275 0.04275 0.018777 0.018777 0.018777 +In 0.00123 0.00123 5.83633 0.004011 0.004011 0.014977 +In 0.00123 5.83633 0.00123 0.004011 0.014977 0.004011 +In 5.83633 0.00123 0.00123 0.014977 0.004011 0.004011 +In 11.6542 5.85904 5.85904 0.002512 -0.017307 -0.017307 +In 5.85904 11.6542 5.85904 -0.017307 0.002512 -0.017307 +In 5.85904 5.85904 11.6542 -0.017307 -0.017307 0.002512 +In 5.84496 5.84496 5.84496 -0.005912 -0.005912 -0.005912 +In 2.94662 0.02437 8.76544 0.003071 0.001303 -0.005442 +In 2.94662 8.76544 0.02437 0.003071 -0.005442 0.001303 +In 0.02437 2.94662 8.76544 0.001303 0.003071 -0.005442 +In 0.02437 8.76544 2.94662 0.001303 -0.005442 0.003071 +In 8.76544 2.94662 0.02437 -0.005442 0.003071 0.001303 +In 8.76544 0.02437 2.94662 -0.005442 0.001303 0.003071 +In 2.92665 8.7595 5.81691 0.018096 0.008775 -0.003691 +In 2.92665 5.81691 8.7595 0.018096 -0.003691 0.008775 +In 8.7595 2.92665 5.81691 0.008775 0.018096 -0.003691 +In 5.81691 2.92665 8.7595 -0.003691 0.018096 0.008775 +In 8.7595 5.81691 2.92665 0.008775 -0.003691 0.018096 +In 5.81691 8.7595 2.92665 -0.003691 0.008775 0.018096 +In 2.91769 2.91769 -0.004 0.005318 0.005318 -0.006821 +In 2.91769 -0.004 2.91769 0.005318 -0.006821 0.005318 +In -0.004 2.91769 2.91769 -0.006821 0.005318 0.005318 +In 2.92057 2.92057 5.84209 0.017105 0.017105 -0.00409 +In 2.92057 5.84209 2.92057 0.017105 -0.00409 0.017105 +In 5.84209 2.92057 2.92057 -0.00409 0.017105 0.017105 +P 8.92738 8.92738 8.92738 0.019922 0.019922 0.019922 +P 10.22771 10.22771 10.22771 -0.007448 -0.007448 -0.007448 +P 10.22462 7.39086 7.39086 0.007774 -0.007787 -0.007787 +P 7.39086 10.22462 7.39086 -0.007787 0.007774 -0.007787 +P 7.39086 7.39086 10.22462 -0.007787 -0.007787 0.007774 +P 1.51065 10.27621 7.27486 0.004806 -0.003792 -0.004463 +P 1.51065 7.27486 10.27621 0.004806 -0.004463 -0.003792 +P 10.27621 1.51065 7.27486 -0.003792 0.004806 -0.004463 +P 10.27621 7.27486 1.51065 -0.003792 -0.004463 0.004806 +P 7.27486 1.51065 10.27621 -0.004463 0.004806 -0.003792 +P 7.27486 10.27621 1.51065 -0.004463 -0.003792 0.004806 +P 10.25914 10.25914 4.3641 -0.005869 -0.005869 -0.012016 +P 10.25914 4.3641 10.25914 -0.005869 -0.012016 -0.005869 +P 4.3641 10.25914 10.25914 -0.012016 -0.005869 -0.005869 +P 7.30123 7.30123 4.37276 0.000114 0.000114 -0.012284 +P 7.30123 4.37276 7.30123 0.000114 -0.012284 0.000114 +P 4.37276 7.30123 7.30123 -0.012284 0.000114 0.000114 +P 1.45804 1.45804 10.22454 0.003283 0.003283 0.002726 +P 1.45804 10.22454 1.45804 0.003283 0.002726 0.003283 +P 10.22454 1.45804 1.45804 0.002726 0.003283 0.003283 +P 1.45758 7.28335 4.3951 -0.001685 0.007509 -0.000935 +P 1.45758 4.3951 7.28335 -0.001685 -0.000935 0.007509 +P 7.28335 1.45758 4.3951 0.007509 -0.001685 -0.000935 +P 4.3951 1.45758 7.28335 -0.000935 -0.001685 0.007509 +P 7.28335 4.3951 1.45758 0.007509 -0.000935 -0.001685 +P 4.3951 7.28335 1.45758 -0.000935 0.007509 -0.001685 +P 10.23965 4.37194 4.37194 -0.012046 -0.007492 -0.007492 +P 4.37194 10.23965 4.37194 -0.007492 -0.012046 -0.007492 +P 4.37194 4.37194 10.23965 -0.007492 -0.007492 -0.012046 +P 1.46015 1.46015 4.37727 0.003227 0.003227 -0.006875 +P 1.46015 4.37727 1.46015 0.003227 -0.006875 0.003227 +P 4.37727 1.46015 1.46015 -0.006875 0.003227 0.003227 +P 4.38367 4.38367 4.38367 0.000547 0.000547 0.000547 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73805935 stress="0.24675 -0.14928 -0.14928 -0.14928 0.24675 -0.14928 -0.14928 -0.14928 0.24675" pbc="T T T" +In 0.17313 8.78976 8.78976 0.006246 -0.010822 -0.010822 +In 8.78976 0.17313 8.78976 -0.010822 0.006246 -0.010822 +In 8.78976 8.78976 0.17313 -0.010822 -0.010822 0.006246 +In 8.7867 8.7867 5.77984 -0.010075 -0.010075 0.007923 +In 8.7867 5.77984 8.7867 -0.010075 0.007923 -0.010075 +In 5.77984 8.7867 8.7867 0.007923 -0.010075 -0.010075 +In 0.04468 0.04468 0.04468 0.021347 0.021347 0.021347 +In 0.0021 0.0021 5.83667 -0.004215 -0.004215 0.005935 +In 0.0021 5.83667 0.0021 -0.004215 0.005935 -0.004215 +In 5.83667 0.0021 0.0021 0.005935 -0.004215 -0.004215 +In 11.65524 5.85632 5.85632 0.007458 -0.016843 -0.016843 +In 5.85632 11.65524 5.85632 -0.016843 0.007458 -0.016843 +In 5.85632 5.85632 11.65524 -0.016843 -0.016843 0.007458 +In 5.84382 5.84382 5.84382 0.003775 0.003775 0.003775 +In 2.94704 0.02438 8.76511 -0.002797 -0.00328 -0.00421 +In 2.94704 8.76511 0.02438 -0.002797 -0.00421 -0.00328 +In 0.02438 2.94704 8.76511 -0.00328 -0.002797 -0.00421 +In 0.02438 8.76511 2.94704 -0.00328 -0.00421 -0.002797 +In 8.76511 2.94704 0.02438 -0.00421 -0.002797 -0.00328 +In 8.76511 0.02438 2.94704 -0.00421 -0.00328 -0.002797 +In 2.92742 8.75906 5.81789 0.005519 0.000715 -7.2e-5 +In 2.92742 5.81789 8.75906 0.005519 -7.2e-5 0.000715 +In 8.75906 2.92742 5.81789 0.000715 0.005519 -7.2e-5 +In 5.81789 2.92742 8.75906 -7.2e-5 0.005519 0.000715 +In 8.75906 5.81789 2.92742 0.000715 -7.2e-5 0.005519 +In 5.81789 8.75906 2.92742 -7.2e-5 0.000715 0.005519 +In 2.91895 2.91895 -0.00541 -0.000262 -0.000262 -0.003647 +In 2.91895 -0.00541 2.91895 -0.000262 -0.003647 -0.000262 +In -0.00541 2.91895 2.91895 -0.003647 -0.000262 -0.000262 +In 2.92058 2.92058 5.83977 0.009614 0.009614 0.008931 +In 2.92058 5.83977 2.92058 0.009614 0.008931 0.009614 +In 5.83977 2.92058 2.92058 0.008931 0.009614 0.009614 +P 8.93243 8.93243 8.93243 0.013336 0.013336 0.013336 +P 10.23102 10.23102 10.23102 0.005227 0.005227 0.005227 +P 10.2297 7.38652 7.38652 -0.002347 -0.013549 -0.013549 +P 7.38652 10.2297 7.38652 -0.013549 -0.002347 -0.013549 +P 7.38652 7.38652 10.2297 -0.013549 -0.013549 -0.002347 +P 1.51005 10.27566 7.27502 0.004467 -0.002949 -0.001772 +P 1.51005 7.27502 10.27566 0.004467 -0.001772 -0.002949 +P 10.27566 1.51005 7.27502 -0.002949 0.004467 -0.001772 +P 10.27566 7.27502 1.51005 -0.002949 -0.001772 0.004467 +P 7.27502 1.51005 10.27566 -0.001772 0.004467 -0.002949 +P 7.27502 10.27566 1.51005 -0.001772 -0.002949 0.004467 +P 10.25837 10.25837 4.36396 0.003977 0.003977 -0.001814 +P 10.25837 4.36396 10.25837 0.003977 -0.001814 0.003977 +P 4.36396 10.25837 10.25837 -0.001814 0.003977 0.003977 +P 7.30233 7.30233 4.37387 -0.000789 -0.000789 0.000645 +P 7.30233 4.37387 7.30233 -0.000789 0.000645 -0.000789 +P 4.37387 7.30233 7.30233 0.000645 -0.000789 -0.000789 +P 1.45884 1.45884 10.22466 0.000708 0.000708 -0.003146 +P 1.45884 10.22466 1.45884 0.000708 -0.003146 0.000708 +P 10.22466 1.45884 1.45884 -0.003146 0.000708 0.000708 +P 1.45809 7.28292 4.39427 0.003286 0.005083 0.003488 +P 1.45809 4.39427 7.28292 0.003286 0.003488 0.005083 +P 7.28292 1.45809 4.39427 0.005083 0.003286 0.003488 +P 4.39427 1.45809 7.28292 0.003488 0.003286 0.005083 +P 7.28292 4.39427 1.45809 0.005083 0.003488 0.003286 +P 4.39427 7.28292 1.45809 0.003488 0.005083 0.003286 +P 10.23665 4.37174 4.37174 0.003283 -0.008396 -0.008396 +P 4.37174 10.23665 4.37174 -0.008396 0.003283 -0.008396 +P 4.37174 4.37174 10.23665 -0.008396 -0.008396 0.003283 +P 1.46001 1.46001 4.37554 0.003839 0.003839 0.000577 +P 1.46001 4.37554 1.46001 0.003839 0.000577 0.003839 +P 4.37554 1.46001 1.46001 0.000577 0.003839 0.003839 +P 4.38297 4.38297 4.38297 0.004941 0.004941 0.004941 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73845473 stress="0.16179 -0.21333 -0.21333 -0.21333 0.16179 -0.21333 -0.21333 -0.21333 0.16179" pbc="T T T" +In 0.16897 8.78786 8.78786 0.022445 -0.003654 -0.003654 +In 8.78786 0.16897 8.78786 -0.003654 0.022445 -0.003654 +In 8.78786 8.78786 0.16897 -0.003654 -0.003654 0.022445 +In 8.78864 8.78864 5.78576 -0.017874 -0.017874 0.004374 +In 8.78864 5.78576 8.78864 -0.017874 0.004374 -0.017874 +In 5.78576 8.78864 8.78864 0.004374 -0.017874 -0.017874 +In 0.0472 0.0472 0.0472 0.024279 0.024279 0.024279 +In 0.00324 0.00324 5.8371 -0.014905 -0.014905 -0.005784 +In 0.00324 5.8371 0.00324 -0.014905 -0.005784 -0.014905 +In 5.8371 0.00324 0.00324 -0.005784 -0.014905 -0.014905 +In 11.65659 5.85276 5.85276 0.014362 -0.016601 -0.016601 +In 5.85276 11.65659 5.85276 -0.016601 0.014362 -0.016601 +In 5.85276 5.85276 11.65659 -0.016601 -0.016601 0.014362 +In 5.84233 5.84233 5.84233 0.016549 0.016549 0.016549 +In 2.94758 0.0244 8.76468 -0.010533 -0.009222 -0.002491 +In 2.94758 8.76468 0.0244 -0.010533 -0.002491 -0.009222 +In 0.0244 2.94758 8.76468 -0.009222 -0.010533 -0.002491 +In 0.0244 8.76468 2.94758 -0.009222 -0.002491 -0.010533 +In 8.76468 2.94758 0.0244 -0.002491 -0.010533 -0.009222 +In 8.76468 0.0244 2.94758 -0.002491 -0.009222 -0.010533 +In 2.92842 8.7585 5.81917 -0.01099 -0.009787 0.004754 +In 2.92842 5.81917 8.7585 -0.01099 0.004754 -0.009787 +In 8.7585 2.92842 5.81917 -0.009787 -0.01099 0.004754 +In 5.81917 2.92842 8.7585 0.004754 -0.01099 -0.009787 +In 8.7585 5.81917 2.92842 -0.009787 0.004754 -0.01099 +In 5.81917 8.7585 2.92842 0.004754 -0.009787 -0.01099 +In 2.92061 2.92061 -0.00726 -0.007643 -0.007643 0.00047 +In 2.92061 -0.00726 2.92061 -0.007643 0.00047 -0.007643 +In -0.00726 2.92061 2.92061 0.00047 -0.007643 -0.007643 +In 2.9206 2.9206 5.83672 -0.000313 -0.000313 0.026138 +In 2.9206 5.83672 2.9206 -0.000313 0.026138 -0.000313 +In 5.83672 2.9206 2.9206 0.026138 -0.000313 -0.000313 +P 8.93905 8.93905 8.93905 0.00444 0.00444 0.00444 +P 10.23535 10.23535 10.23535 0.023524 0.023524 0.023524 +P 10.23635 7.38083 7.38083 -0.016292 -0.021481 -0.021481 +P 7.38083 10.23635 7.38083 -0.021481 -0.016292 -0.021481 +P 7.38083 7.38083 10.23635 -0.021481 -0.021481 -0.016292 +P 1.50925 10.27494 7.27524 0.004007 -0.001878 0.00183 +P 1.50925 7.27524 10.27494 0.004007 0.00183 -0.001878 +P 10.27494 1.50925 7.27524 -0.001878 0.004007 0.00183 +P 10.27494 7.27524 1.50925 -0.001878 0.00183 0.004007 +P 7.27524 1.50925 10.27494 0.00183 0.004007 -0.001878 +P 7.27524 10.27494 1.50925 0.00183 -0.001878 0.004007 +P 10.25736 10.25736 4.36379 0.016688 0.016688 0.011415 +P 10.25736 4.36379 10.25736 0.016688 0.011415 0.016688 +P 4.36379 10.25736 10.25736 0.011415 0.016688 0.016688 +P 7.30377 7.30377 4.37533 -0.002064 -0.002064 0.017482 +P 7.30377 4.37533 7.30377 -0.002064 0.017482 -0.002064 +P 4.37533 7.30377 7.30377 0.017482 -0.002064 -0.002064 +P 1.45988 1.45988 10.22483 -0.002479 -0.002479 -0.010773 +P 1.45988 10.22483 1.45988 -0.002479 -0.010773 -0.002479 +P 10.22483 1.45988 1.45988 -0.010773 -0.002479 -0.002479 +P 1.45875 7.28236 4.39318 0.009777 0.001862 0.009279 +P 1.45875 4.39318 7.28236 0.009777 0.009279 0.001862 +P 7.28236 1.45875 4.39318 0.001862 0.009777 0.009279 +P 4.39318 1.45875 7.28236 0.009279 0.009777 0.001862 +P 7.28236 4.39318 1.45875 0.001862 0.009279 0.009777 +P 4.39318 7.28236 1.45875 0.009279 0.001862 0.009777 +P 10.23273 4.37148 4.37148 0.023409 -0.009496 -0.009496 +P 4.37148 10.23273 4.37148 -0.009496 0.023409 -0.009496 +P 4.37148 4.37148 10.23273 -0.009496 -0.009496 0.023409 +P 1.45982 1.45982 4.37327 0.004652 0.004652 0.010324 +P 1.45982 4.37327 1.45982 0.004652 0.010324 0.004652 +P 4.37327 1.45982 1.45982 0.010324 0.004652 0.004652 +P 4.38204 4.38204 4.38204 0.010766 0.010766 0.010766 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73918444 stress="0.11578 -0.19285 -0.19285 -0.19285 0.11578 -0.19285 -0.19285 -0.19285 0.11578" pbc="T T T" +In 0.1678 8.7869 8.7869 0.01741 -0.00112 -0.00112 +In 8.7869 0.1678 8.7869 -0.00112 0.01741 -0.00112 +In 8.7869 8.7869 0.1678 -0.00112 -0.00112 0.01741 +In 8.78896 8.78896 5.78854 -0.014495 -0.014495 0.000377 +In 8.78896 5.78854 8.78896 -0.014495 0.000377 -0.014495 +In 5.78854 8.78896 8.78896 0.000377 -0.014495 -0.014495 +In 0.04908 0.04908 0.04908 0.022705 0.022705 0.022705 +In 0.0033 0.0033 5.83712 -0.013245 -0.013245 -0.007416 +In 0.0033 5.83712 0.0033 -0.013245 -0.007416 -0.013245 +In 5.83712 0.0033 0.0033 -0.007416 -0.013245 -0.013245 +In 11.65764 5.85066 5.85066 0.014682 -0.014438 -0.014438 +In 5.85066 11.65764 5.85066 -0.014438 0.014682 -0.014438 +In 5.85066 5.85066 11.65764 -0.014438 -0.014438 0.014682 +In 5.84218 5.84218 5.84218 0.017514 0.017514 0.017514 +In 2.9475 0.02412 8.76441 -0.008174 -0.009665 -0.001203 +In 2.9475 8.76441 0.02412 -0.008174 -0.001203 -0.009665 +In 0.02412 2.9475 8.76441 -0.009665 -0.008174 -0.001203 +In 0.02412 8.76441 2.9475 -0.009665 -0.001203 -0.008174 +In 8.76441 2.9475 0.02412 -0.001203 -0.008174 -0.009665 +In 8.76441 0.02412 2.9475 -0.001203 -0.009665 -0.008174 +In 2.92854 8.75794 5.81988 -0.010921 -0.009618 0.00531 +In 2.92854 5.81988 8.75794 -0.010921 0.00531 -0.009618 +In 8.75794 2.92854 5.81988 -0.009618 -0.010921 0.00531 +In 5.81988 2.92854 8.75794 0.00531 -0.010921 -0.009618 +In 8.75794 5.81988 2.92854 -0.009618 0.00531 -0.010921 +In 5.81988 8.75794 2.92854 0.00531 -0.009618 -0.010921 +In 2.92111 2.92111 -0.00808 -0.011134 -0.011134 0.00482 +In 2.92111 -0.00808 2.92111 -0.011134 0.00482 -0.011134 +In -0.00808 2.92111 2.92111 0.00482 -0.011134 -0.011134 +In 2.9206 2.9206 5.83617 -0.001805 -0.001805 0.026648 +In 2.9206 5.83617 2.9206 -0.001805 0.026648 -0.001805 +In 5.83617 2.9206 2.9206 0.026648 -0.001805 -0.001805 +P 8.94214 8.94214 8.94214 0.005229 0.005229 0.005229 +P 10.23801 10.23801 10.23801 0.025867 0.025867 0.025867 +P 10.23882 7.37763 7.37763 -0.013033 -0.021641 -0.021641 +P 7.37763 10.23882 7.37763 -0.021641 -0.013033 -0.021641 +P 7.37763 7.37763 10.23882 -0.021641 -0.021641 -0.013033 +P 1.50902 10.27456 7.2754 0.00219 -0.000749 0.000844 +P 1.50902 7.2754 10.27456 0.00219 0.000844 -0.000749 +P 10.27456 1.50902 7.2754 -0.000749 0.00219 0.000844 +P 10.27456 7.2754 1.50902 -0.000749 0.000844 0.00219 +P 7.2754 1.50902 10.27456 0.000844 0.00219 -0.000749 +P 7.2754 10.27456 1.50902 0.000844 -0.000749 0.00219 +P 10.25743 10.25743 4.36406 0.012359 0.012359 0.013964 +P 10.25743 4.36406 10.25743 0.012359 0.013964 0.012359 +P 4.36406 10.25743 10.25743 0.013964 0.012359 0.012359 +P 7.30434 7.30434 4.37652 -0.002321 -0.002321 0.017186 +P 7.30434 4.37652 7.30434 -0.002321 0.017186 -0.002321 +P 4.37652 7.30434 7.30434 0.017186 -0.002321 -0.002321 +P 1.46027 1.46027 10.22457 -0.002887 -0.002887 -0.012317 +P 1.46027 10.22457 1.46027 -0.002887 -0.012317 -0.002887 +P 10.22457 1.46027 1.46027 -0.012317 -0.002887 -0.002887 +P 1.45935 7.28217 4.39297 0.007177 0.002531 0.007749 +P 1.45935 4.39297 7.28217 0.007177 0.007749 0.002531 +P 7.28217 1.45935 4.39297 0.002531 0.007177 0.007749 +P 4.39297 1.45935 7.28217 0.007749 0.007177 0.002531 +P 7.28217 4.39297 1.45935 0.002531 0.007749 0.007177 +P 4.39297 7.28217 1.45935 0.007749 0.002531 0.007177 +P 10.2317 4.37108 4.37108 0.022167 -0.009287 -0.009287 +P 4.37108 10.2317 4.37108 -0.009287 0.022167 -0.009287 +P 4.37108 4.37108 10.2317 -0.009287 -0.009287 0.022167 +P 1.45987 1.45987 4.37257 0.003435 0.003435 0.014432 +P 1.45987 4.37257 1.45987 0.003435 0.014432 0.003435 +P 4.37257 1.45987 1.45987 0.014432 0.003435 0.003435 +P 4.38196 4.38196 4.38196 0.01198 0.01198 0.01198 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74103317 stress="-0.02855 -0.12813 -0.12813 -0.12813 -0.02855 -0.12813 -0.12813 -0.12813 -0.02855" pbc="T T T" +In 0.1643 8.78402 8.78402 0.001774 0.006653 0.006653 +In 8.78402 0.1643 8.78402 0.006653 0.001774 0.006653 +In 8.78402 8.78402 0.1643 0.006653 0.006653 0.001774 +In 8.78992 8.78992 5.79687 -0.004249 -0.004249 -0.011157 +In 8.78992 5.79687 8.78992 -0.004249 -0.011157 -0.004249 +In 5.79687 8.78992 8.78992 -0.011157 -0.004249 -0.004249 +In 0.0547 0.0547 0.0547 0.017793 0.017793 0.017793 +In 0.00345 0.00345 5.83716 -0.00837 -0.00837 -0.012281 +In 0.00345 5.83716 0.00345 -0.00837 -0.012281 -0.00837 +In 5.83716 0.00345 0.00345 -0.012281 -0.00837 -0.00837 +In 11.66077 5.84436 5.84436 0.016249 -0.008428 -0.008428 +In 5.84436 11.66077 5.84436 -0.008428 0.016249 -0.008428 +In 5.84436 5.84436 11.66077 -0.008428 -0.008428 0.016249 +In 5.84171 5.84171 5.84171 0.02048 0.02048 0.02048 +In 2.94725 0.0233 8.7636 -0.001226 -0.010794 0.002912 +In 2.94725 8.7636 0.0233 -0.001226 0.002912 -0.010794 +In 0.0233 2.94725 8.7636 -0.010794 -0.001226 0.002912 +In 0.0233 8.7636 2.94725 -0.010794 0.002912 -0.001226 +In 8.7636 2.94725 0.0233 0.002912 -0.001226 -0.010794 +In 8.7636 0.0233 2.94725 0.002912 -0.010794 -0.001226 +In 2.92887 8.75628 5.82203 -0.01075 -0.009001 0.006846 +In 2.92887 5.82203 8.75628 -0.01075 0.006846 -0.009001 +In 8.75628 2.92887 5.82203 -0.009001 -0.01075 0.006846 +In 5.82203 2.92887 8.75628 0.006846 -0.01075 -0.009001 +In 8.75628 5.82203 2.92887 -0.009001 0.006846 -0.01075 +In 5.82203 8.75628 2.92887 0.006846 -0.009001 -0.01075 +In 2.92263 2.92263 -0.01051 -0.021871 -0.021871 0.017833 +In 2.92263 -0.01051 2.92263 -0.021871 0.017833 -0.021871 +In -0.01051 2.92263 2.92263 0.017833 -0.021871 -0.021871 +In 2.9206 2.9206 5.8345 -0.006372 -0.006372 0.028247 +In 2.9206 5.8345 2.9206 -0.006372 0.028247 -0.006372 +In 5.8345 2.9206 2.9206 0.028247 -0.006372 -0.006372 +P 8.9514 8.9514 8.9514 0.007581 0.007581 0.007581 +P 10.24598 10.24598 10.24598 0.034556 0.034556 0.034556 +P 10.24622 7.36803 7.36803 -0.004587 -0.022424 -0.022424 +P 7.36803 10.24622 7.36803 -0.022424 -0.004587 -0.022424 +P 7.36803 7.36803 10.24622 -0.022424 -0.022424 -0.004587 +P 1.50832 10.27343 7.27586 -0.003301 0.002494 -0.001931 +P 1.50832 7.27586 10.27343 -0.003301 -0.001931 0.002494 +P 10.27343 1.50832 7.27586 0.002494 -0.003301 -0.001931 +P 10.27343 7.27586 1.50832 0.002494 -0.001931 -0.003301 +P 7.27586 1.50832 10.27343 -0.001931 -0.003301 0.002494 +P 7.27586 10.27343 1.50832 -0.001931 0.002494 -0.003301 +P 10.25762 10.25762 4.36487 -0.000608 -0.000608 0.021431 +P 10.25762 4.36487 10.25762 -0.000608 0.021431 -0.000608 +P 4.36487 10.25762 10.25762 0.021431 -0.000608 -0.000608 +P 7.30608 7.30608 4.38008 -0.003112 -0.003112 0.016212 +P 7.30608 4.38008 7.30608 -0.003112 0.016212 -0.003112 +P 4.38008 7.30608 7.30608 0.016212 -0.003112 -0.003112 +P 1.46144 1.46144 10.22379 -0.003868 -0.003868 -0.016837 +P 1.46144 10.22379 1.46144 -0.003868 -0.016837 -0.003868 +P 10.22379 1.46144 1.46144 -0.016837 -0.003868 -0.003868 +P 1.46113 7.28158 4.39237 -0.000694 0.004543 0.003242 +P 1.46113 4.39237 7.28158 -0.000694 0.003242 0.004543 +P 7.28158 1.46113 4.39237 0.004543 -0.000694 0.003242 +P 4.39237 1.46113 7.28158 0.003242 -0.000694 0.004543 +P 7.28158 4.39237 1.46113 0.004543 0.003242 -0.000694 +P 4.39237 7.28158 1.46113 0.003242 0.004543 -0.000694 +P 10.2286 4.36985 4.36985 0.018298 -0.008479 -0.008479 +P 4.36985 10.2286 4.36985 -0.008479 0.018298 -0.008479 +P 4.36985 4.36985 10.2286 -0.008479 -0.008479 0.018298 +P 1.46005 1.46005 4.37048 -0.000187 -0.000187 0.026724 +P 1.46005 4.37048 1.46005 -0.000187 0.026724 -0.000187 +P 4.37048 1.46005 1.46005 0.026724 -0.000187 -0.000187 +P 4.38172 4.38172 4.38172 0.015629 0.015629 0.015629 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74334448 stress="-0.32045 0.01765 0.01765 0.01765 -0.32045 0.01765 0.01765 0.01765 -0.32045" pbc="T T T" +In 0.15728 8.77827 8.77827 -0.031639 0.022074 0.022074 +In 8.77827 0.15728 8.77827 0.022074 -0.031639 0.022074 +In 8.77827 8.77827 0.15728 0.022074 0.022074 -0.031639 +In 8.79183 8.79183 5.81353 0.016134 0.016134 -0.030953 +In 8.79183 5.81353 8.79183 0.016134 -0.030953 0.016134 +In 5.81353 8.79183 8.79183 -0.030953 0.016134 0.016134 +In 0.06595 0.06595 0.06595 0.007562 0.007562 0.007562 +In 0.00376 0.00376 5.83726 0.001309 0.001309 -0.021813 +In 0.00376 5.83726 0.00376 0.001309 -0.021813 0.001309 +In 5.83726 0.00376 0.00376 -0.021813 0.001309 0.001309 +In 11.66705 5.83176 5.83176 0.02142 0.001952 0.001952 +In 5.83176 11.66705 5.83176 0.001952 0.02142 0.001952 +In 5.83176 5.83176 11.66705 0.001952 0.001952 0.02142 +In 5.84078 5.84078 5.84078 0.026656 0.026656 0.026656 +In 2.94676 0.02165 8.76197 0.011873 -0.012736 0.011708 +In 2.94676 8.76197 0.02165 0.011873 0.011708 -0.012736 +In 0.02165 2.94676 8.76197 -0.012736 0.011873 0.011708 +In 0.02165 8.76197 2.94676 -0.012736 0.011708 0.011873 +In 8.76197 2.94676 0.02165 0.011708 0.011873 -0.012736 +In 8.76197 0.02165 2.94676 0.011708 -0.012736 0.011873 +In 2.92954 8.75296 5.82633 -0.010343 -0.007977 0.010251 +In 2.92954 5.82633 8.75296 -0.010343 0.010251 -0.007977 +In 8.75296 2.92954 5.82633 -0.007977 -0.010343 0.010251 +In 5.82633 2.92954 8.75296 0.010251 -0.010343 -0.007977 +In 8.75296 5.82633 2.92954 -0.007977 0.010251 -0.010343 +In 5.82633 8.75296 2.92954 0.010251 -0.007977 -0.010343 +In 2.92566 2.92566 -0.01538 -0.044087 -0.044087 0.042916 +In 2.92566 -0.01538 2.92566 -0.044087 0.042916 -0.044087 +In -0.01538 2.92566 2.92566 0.042916 -0.044087 -0.044087 +In 2.92059 2.92059 5.83118 -0.015787 -0.015787 0.03121 +In 2.92059 5.83118 2.92059 -0.015787 0.03121 -0.015787 +In 5.83118 2.92059 2.92059 0.03121 -0.015787 -0.015787 +P 8.96994 8.96994 8.96994 0.011021 0.011021 0.011021 +P 10.26193 10.26193 10.26193 0.058685 0.058685 0.058685 +P 10.26101 7.34882 7.34882 0.005318 -0.023428 -0.023428 +P 7.34882 10.26101 7.34882 -0.023428 0.005318 -0.023428 +P 7.34882 7.34882 10.26101 -0.023428 -0.023428 0.005318 +P 1.50693 10.27116 7.27678 -0.014392 0.008409 -0.006714 +P 1.50693 7.27678 10.27116 -0.014392 -0.006714 0.008409 +P 10.27116 1.50693 7.27678 0.008409 -0.014392 -0.006714 +P 10.27116 7.27678 1.50693 0.008409 -0.006714 -0.014392 +P 7.27678 1.50693 10.27116 -0.006714 -0.014392 0.008409 +P 7.27678 10.27116 1.50693 -0.006714 0.008409 -0.014392 +P 10.258 10.258 4.3665 -0.026294 -0.026294 0.035697 +P 10.258 4.3665 10.258 -0.026294 0.035697 -0.026294 +P 4.3665 10.258 10.258 0.035697 -0.026294 -0.026294 +P 7.30955 7.30955 4.38721 -0.004851 -0.004851 0.013906 +P 7.30955 4.38721 7.30955 -0.004851 0.013906 -0.004851 +P 4.38721 7.30955 7.30955 0.013906 -0.004851 -0.004851 +P 1.46378 1.46378 10.22224 -0.004636 -0.004636 -0.025364 +P 1.46378 10.22224 1.46378 -0.004636 -0.025364 -0.004636 +P 10.22224 1.46378 1.46378 -0.025364 -0.004636 -0.004636 +P 1.46471 7.28042 4.39116 -0.016718 0.008511 -0.005363 +P 1.46471 4.39116 7.28042 -0.016718 -0.005363 0.008511 +P 7.28042 1.46471 4.39116 0.008511 -0.016718 -0.005363 +P 4.39116 1.46471 7.28042 -0.005363 -0.016718 0.008511 +P 7.28042 4.39116 1.46471 0.008511 -0.005363 -0.016718 +P 4.39116 7.28042 1.46471 -0.005363 0.008511 -0.016718 +P 10.22241 4.3674 4.3674 0.010016 -0.006008 -0.006008 +P 4.3674 10.22241 4.3674 -0.006008 0.010016 -0.006008 +P 4.3674 4.3674 10.22241 -0.006008 -0.006008 0.010016 +P 1.46039 1.46039 4.36631 -0.00725 -0.00725 0.051201 +P 1.46039 4.36631 1.46039 -0.00725 0.051201 -0.00725 +P 4.36631 1.46039 1.46039 0.051201 -0.00725 -0.00725 +P 4.38124 4.38124 4.38124 0.022892 0.022892 0.022892 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74165261 stress="-0.89513 0.37777 0.37777 0.37777 -0.89513 0.37777 0.37777 0.37777 -0.89513" pbc="T T T" +In 0.14326 8.76676 8.76676 -0.100747 0.051379 0.051379 +In 8.76676 0.14326 8.76676 0.051379 -0.100747 0.051379 +In 8.76676 8.76676 0.14326 0.051379 0.051379 -0.100747 +In 8.79565 8.79565 5.84685 0.054039 0.054039 -0.065953 +In 8.79565 5.84685 8.79565 0.054039 -0.065953 0.054039 +In 5.84685 8.79565 8.79565 -0.065953 0.054039 0.054039 +In 0.08845 0.08845 0.08845 -0.017804 -0.017804 -0.017804 +In 0.00437 0.00437 5.83745 0.019759 0.019759 -0.040253 +In 0.00437 5.83745 0.00437 0.019759 -0.040253 0.019759 +In 5.83745 0.00437 0.00437 -0.040253 0.019759 0.019759 +In 11.6796 5.80656 5.80656 0.041408 0.016771 0.016771 +In 5.80656 11.6796 5.80656 0.016771 0.041408 0.016771 +In 5.80656 5.80656 11.6796 0.016771 0.016771 0.041408 +In 5.83892 5.83892 5.83892 0.040154 0.040154 0.040154 +In 2.94577 0.01834 8.75873 0.035823 -0.014272 0.031907 +In 2.94577 8.75873 0.01834 0.035823 0.031907 -0.014272 +In 0.01834 2.94577 8.75873 -0.014272 0.035823 0.031907 +In 0.01834 8.75873 2.94577 -0.014272 0.031907 0.035823 +In 8.75873 2.94577 0.01834 0.031907 0.035823 -0.014272 +In 8.75873 0.01834 2.94577 0.031907 -0.014272 0.035823 +In 2.93088 8.74632 5.83493 -0.0097 -0.00592 0.016724 +In 2.93088 5.83493 8.74632 -0.0097 0.016724 -0.00592 +In 8.74632 2.93088 5.83493 -0.00592 -0.0097 0.016724 +In 5.83493 2.93088 8.74632 0.016724 -0.0097 -0.00592 +In 8.74632 5.83493 2.93088 -0.00592 0.016724 -0.0097 +In 5.83493 8.74632 2.93088 0.016724 -0.00592 -0.0097 +In 2.93171 2.93171 -0.02512 -0.092095 -0.092095 0.090669 +In 2.93171 -0.02512 2.93171 -0.092095 0.090669 -0.092095 +In -0.02512 2.93171 2.93171 0.090669 -0.092095 -0.092095 +In 2.92057 2.92057 5.82452 -0.035515 -0.035515 0.037808 +In 2.92057 5.82452 2.92057 -0.035515 0.037808 -0.035515 +In 5.82452 2.92057 2.92057 0.037808 -0.035515 -0.035515 +P 9.00701 9.00701 9.00701 0.002955 0.002955 0.002955 +P 10.29382 10.29382 10.29382 0.127125 0.127125 0.127125 +P 10.29061 7.31042 7.31042 -0.010283 -0.007345 -0.007345 +P 7.31042 10.29061 7.31042 -0.007345 -0.010283 -0.007345 +P 7.31042 7.31042 10.29061 -0.007345 -0.007345 -0.010283 +P 1.50415 10.26662 7.27862 -0.036379 0.018642 -0.013354 +P 1.50415 7.27862 10.26662 -0.036379 -0.013354 0.018642 +P 10.26662 1.50415 7.27862 0.018642 -0.036379 -0.013354 +P 10.26662 7.27862 1.50415 0.018642 -0.013354 -0.036379 +P 7.27862 1.50415 10.26662 -0.013354 -0.036379 0.018642 +P 7.27862 10.26662 1.50415 -0.013354 0.018642 -0.036379 +P 10.25876 10.25876 4.36977 -0.076329 -0.076329 0.061409 +P 10.25876 4.36977 10.25876 -0.076329 0.061409 -0.076329 +P 4.36977 10.25876 10.25876 0.061409 -0.076329 -0.076329 +P 7.31649 7.31649 4.40146 -0.009431 -0.009431 0.00713 +P 7.31649 4.40146 7.31649 -0.009431 0.00713 -0.009431 +P 4.40146 7.31649 7.31649 0.00713 -0.009431 -0.009431 +P 1.46846 1.46846 10.21913 -0.002447 -0.002447 -0.039954 +P 1.46846 10.21913 1.46846 -0.002447 -0.039954 -0.002447 +P 10.21913 1.46846 1.46846 -0.039954 -0.002447 -0.002447 +P 1.47186 7.27809 4.38873 -0.049843 0.016135 -0.021081 +P 1.47186 4.38873 7.27809 -0.049843 -0.021081 0.016135 +P 7.27809 1.47186 4.38873 0.016135 -0.049843 -0.021081 +P 4.38873 1.47186 7.27809 -0.021081 -0.049843 0.016135 +P 7.27809 4.38873 1.47186 0.016135 -0.021081 -0.049843 +P 4.38873 7.27809 1.47186 -0.021081 0.016135 -0.049843 +P 10.21002 4.3625 4.3625 -0.008476 0.002156 0.002156 +P 4.3625 10.21002 4.3625 0.002156 -0.008476 0.002156 +P 4.3625 4.3625 10.21002 0.002156 0.002156 -0.008476 +P 1.46109 1.46109 4.35795 -0.020717 -0.020717 0.099686 +P 1.46109 4.35795 1.46109 -0.020717 0.099686 -0.020717 +P 4.35795 1.46109 1.46109 0.099686 -0.020717 -0.020717 +P 4.38027 4.38027 4.38027 0.037312 0.037312 0.037312 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74355017 stress="-0.66367 0.22403 0.22403 0.22403 -0.66367 0.22403 0.22403 0.22403 -0.66367" pbc="T T T" +In 0.14882 8.77132 8.77132 -0.07332 0.040364 0.040364 +In 8.77132 0.14882 8.77132 0.040364 -0.07332 0.040364 +In 8.77132 8.77132 0.14882 0.040364 0.040364 -0.07332 +In 8.79414 8.79414 5.83363 0.03928 0.03928 -0.052706 +In 8.79414 5.83363 8.79414 0.03928 -0.052706 0.03928 +In 5.83363 8.79414 8.79414 -0.052706 0.03928 0.03928 +In 0.07953 0.07953 0.07953 -0.007351 -0.007351 -0.007351 +In 0.00413 0.00413 5.83738 0.012571 0.012571 -0.03302 +In 0.00413 5.83738 0.00413 0.012571 -0.03302 0.012571 +In 5.83738 0.00413 0.00413 -0.03302 0.012571 0.012571 +In 11.67463 5.81655 5.81655 0.031381 0.012103 0.012103 +In 5.81655 11.67463 5.81655 0.012103 0.031381 0.012103 +In 5.81655 5.81655 11.67463 0.012103 0.012103 0.031381 +In 5.83966 5.83966 5.83966 0.034633 0.034633 0.034633 +In 2.94616 0.01965 8.76001 0.026628 -0.014014 0.023567 +In 2.94616 8.76001 0.01965 0.026628 0.023567 -0.014014 +In 0.01965 2.94616 8.76001 -0.014014 0.026628 0.023567 +In 0.01965 8.76001 2.94616 -0.014014 0.023567 0.026628 +In 8.76001 2.94616 0.01965 0.023567 0.026628 -0.014014 +In 8.76001 0.01965 2.94616 0.023567 -0.014014 0.026628 +In 2.93035 8.74895 5.83152 -0.009946 -0.006679 0.014226 +In 2.93035 5.83152 8.74895 -0.009946 0.014226 -0.006679 +In 8.74895 2.93035 5.83152 -0.006679 -0.009946 0.014226 +In 5.83152 2.93035 8.74895 0.014226 -0.009946 -0.006679 +In 8.74895 5.83152 2.93035 -0.006679 0.014226 -0.009946 +In 5.83152 8.74895 2.93035 0.014226 -0.006679 -0.009946 +In 2.92931 2.92931 -0.02126 -0.072488 -0.072488 0.072118 +In 2.92931 -0.02126 2.92931 -0.072488 0.072118 -0.072488 +In -0.02126 2.92931 2.92931 0.072118 -0.072488 -0.072488 +In 2.92058 2.92058 5.82716 -0.027572 -0.027572 0.035088 +In 2.92058 5.82716 2.92058 -0.027572 0.035088 -0.027572 +In 5.82716 2.92058 2.92058 0.035088 -0.027572 -0.027572 +P 8.99231 8.99231 8.99231 0.009207 0.009207 0.009207 +P 10.28117 10.28117 10.28117 0.09749 0.09749 0.09749 +P 10.27887 7.32565 7.32565 0.002261 -0.017828 -0.017828 +P 7.32565 10.27887 7.32565 -0.017828 0.002261 -0.017828 +P 7.32565 7.32565 10.27887 -0.017828 -0.017828 0.002261 +P 1.50526 10.26842 7.27789 -0.027717 0.014786 -0.011167 +P 1.50526 7.27789 10.26842 -0.027717 -0.011167 0.014786 +P 10.26842 1.50526 7.27789 0.014786 -0.027717 -0.011167 +P 10.26842 7.27789 1.50526 0.014786 -0.011167 -0.027717 +P 7.27789 1.50526 10.26842 -0.011167 -0.027717 0.014786 +P 7.27789 10.26842 1.50526 -0.011167 0.014786 -0.027717 +P 10.25845 10.25845 4.36847 -0.056713 -0.056713 0.051674 +P 10.25845 4.36847 10.25845 -0.056713 0.051674 -0.056713 +P 4.36847 10.25845 10.25845 0.051674 -0.056713 -0.056713 +P 7.31374 7.31374 4.39581 -0.007412 -0.007412 0.010182 +P 7.31374 4.39581 7.31374 -0.007412 0.010182 -0.007412 +P 4.39581 7.31374 7.31374 0.010182 -0.007412 -0.007412 +P 1.4666 1.4666 10.22036 -0.003751 -0.003751 -0.034563 +P 1.4666 10.22036 1.4666 -0.003751 -0.034563 -0.003751 +P 10.22036 1.4666 1.4666 -0.034563 -0.003751 -0.003751 +P 1.46902 7.27901 4.38969 -0.036532 0.013152 -0.015055 +P 1.46902 4.38969 7.27901 -0.036532 -0.015055 0.013152 +P 7.27901 1.46902 4.38969 0.013152 -0.036532 -0.015055 +P 4.38969 1.46902 7.27901 -0.015055 -0.036532 0.013152 +P 7.27901 4.38969 1.46902 0.013152 -0.015055 -0.036532 +P 4.38969 7.27901 1.46902 -0.015055 0.013152 -0.036532 +P 10.21494 4.36445 4.36445 -0.000814 -0.001552 -0.001552 +P 4.36445 10.21494 4.36445 -0.001552 -0.000814 -0.001552 +P 4.36445 4.36445 10.21494 -0.001552 -0.001552 -0.000814 +P 1.46081 1.46081 4.36127 -0.015458 -0.015458 0.080544 +P 1.46081 4.36127 1.46081 -0.015458 0.080544 -0.015458 +P 4.36127 1.46081 1.46081 0.080544 -0.015458 -0.015458 +P 4.38066 4.38066 4.38066 0.031608 0.031608 0.031608 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74389055 stress="-0.69293 0.23719 0.23719 0.23719 -0.69293 0.23719 0.23719 0.23719 -0.69293" pbc="T T T" +In 0.14806 8.7709 8.7709 -0.075986 0.041185 0.041185 +In 8.7709 0.14806 8.7709 0.041185 -0.075986 0.041185 +In 8.7709 8.7709 0.14806 0.041185 0.041185 -0.075986 +In 8.79438 8.79438 5.83498 0.039488 0.039488 -0.052339 +In 8.79438 5.83498 8.79438 0.039488 -0.052339 0.039488 +In 5.83498 8.79438 8.79438 -0.052339 0.039488 0.039488 +In 0.08049 0.08049 0.08049 -0.00779 -0.00779 -0.00779 +In 0.00418 0.00418 5.83732 0.012582 0.012582 -0.033127 +In 0.00418 5.83732 0.00418 0.012582 -0.033127 0.012582 +In 5.83732 0.00418 0.00418 -0.033127 0.012582 0.012582 +In 11.67524 5.81548 5.81548 0.031565 0.01208 0.01208 +In 5.81548 11.67524 5.81548 0.01208 0.031565 0.01208 +In 5.81548 5.81548 11.67524 0.01208 0.01208 0.031565 +In 5.83965 5.83965 5.83965 0.034933 0.034933 0.034933 +In 2.94617 0.01948 8.75992 0.027161 -0.014545 0.023927 +In 2.94617 8.75992 0.01948 0.027161 0.023927 -0.014545 +In 0.01948 2.94617 8.75992 -0.014545 0.027161 0.023927 +In 0.01948 8.75992 2.94617 -0.014545 0.023927 0.027161 +In 8.75992 2.94617 0.01948 0.023927 0.027161 -0.014545 +In 8.75992 0.01948 2.94617 0.023927 -0.014545 0.027161 +In 2.93039 8.74865 5.83193 -0.009801 -0.006466 0.01431 +In 2.93039 5.83193 8.74865 -0.009801 0.01431 -0.006466 +In 8.74865 2.93039 5.83193 -0.006466 -0.009801 0.01431 +In 5.83193 2.93039 8.74865 0.01431 -0.009801 -0.006466 +In 8.74865 5.83193 2.93039 -0.006466 0.01431 -0.009801 +In 5.83193 8.74865 2.93039 0.01431 -0.006466 -0.009801 +In 2.92943 2.92943 -0.02154 -0.073135 -0.073135 0.072693 +In 2.92943 -0.02154 2.92943 -0.073135 0.072693 -0.073135 +In -0.02154 2.92943 2.92943 0.072693 -0.073135 -0.073135 +In 2.92052 2.92052 5.82694 -0.027507 -0.027507 0.035155 +In 2.92052 5.82694 2.92052 -0.027507 0.035155 -0.027507 +In 5.82694 2.92052 2.92052 0.035155 -0.027507 -0.027507 +P 8.99394 8.99394 8.99394 0.009773 0.009773 0.009773 +P 10.28276 10.28276 10.28276 0.099154 0.099154 0.099154 +P 10.28017 7.32394 7.32394 0.001287 -0.016955 -0.016955 +P 7.32394 10.28017 7.32394 -0.016955 0.001287 -0.016955 +P 7.32394 7.32394 10.28017 -0.016955 -0.016955 0.001287 +P 1.50508 10.26825 7.27795 -0.028487 0.014881 -0.010735 +P 1.50508 7.27795 10.26825 -0.028487 -0.010735 0.014881 +P 10.26825 1.50508 7.27795 0.014881 -0.028487 -0.010735 +P 10.26825 7.27795 1.50508 0.014881 -0.010735 -0.028487 +P 7.27795 1.50508 10.26825 -0.010735 -0.028487 0.014881 +P 7.27795 10.26825 1.50508 -0.010735 0.014881 -0.028487 +P 10.25837 10.25837 4.36872 -0.05726 -0.05726 0.051539 +P 10.25837 4.36872 10.25837 -0.05726 0.051539 -0.05726 +P 4.36872 10.25837 10.25837 0.051539 -0.05726 -0.05726 +P 7.31403 7.31403 4.39645 -0.00714 -0.00714 0.009631 +P 7.31403 4.39645 7.31403 -0.00714 0.009631 -0.00714 +P 4.39645 7.31403 7.31403 0.009631 -0.00714 -0.00714 +P 1.4668 1.4668 10.22016 -0.003796 -0.003796 -0.034437 +P 1.4668 10.22016 1.4668 -0.003796 -0.034437 -0.003796 +P 10.22016 1.4668 1.4668 -0.034437 -0.003796 -0.003796 +P 1.46926 7.27894 4.38955 -0.037308 0.013567 -0.01538 +P 1.46926 4.38955 7.27894 -0.037308 -0.01538 0.013567 +P 7.27894 1.46926 4.38955 0.013567 -0.037308 -0.01538 +P 4.38955 1.46926 7.27894 -0.01538 -0.037308 0.013567 +P 7.27894 4.38955 1.46926 0.013567 -0.01538 -0.037308 +P 4.38955 7.27894 1.46926 -0.01538 0.013567 -0.037308 +P 10.21439 4.36423 4.36423 -0.00081 -0.001829 -0.001829 +P 4.36423 10.21439 4.36423 -0.001829 -0.00081 -0.001829 +P 4.36423 4.36423 10.21439 -0.001829 -0.001829 -0.00081 +P 1.46081 1.46081 4.36107 -0.015612 -0.015612 0.08081 +P 1.46081 4.36107 1.46081 -0.015612 0.08081 -0.015612 +P 4.36107 1.46081 1.46081 0.08081 -0.015612 -0.015612 +P 4.38068 4.38068 4.38068 0.031502 0.031502 0.031502 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68436185 stress="1.21915 0.05118 0.05118 0.05118 1.21915 0.05118 0.05118 0.05118 1.21915" pbc="T T T" +In 0.15631 8.78074 8.78074 -0.011183 -0.000708 -0.000708 +In 8.78074 0.15631 8.78074 -0.000708 -0.011183 -0.000708 +In 8.78074 8.78074 0.15631 -0.000708 -0.000708 -0.011183 +In 8.78047 8.78047 5.7042 0.005692 0.005692 0.026178 +In 8.78047 5.7042 8.78047 0.005692 0.026178 0.005692 +In 5.7042 8.78047 8.78047 0.026178 0.005692 0.005692 +In 11.69801 11.69801 11.69801 -0.033284 -0.033284 -0.033284 +In 0.0108 0.0108 5.84979 0.001112 0.001112 0.012858 +In 0.0108 5.84979 0.0108 0.001112 0.012858 0.001112 +In 5.84979 0.0108 0.0108 0.012858 0.001112 0.001112 +In 11.69785 5.86618 5.86618 -0.032394 0.037043 0.037043 +In 5.86618 11.69785 5.86618 0.037043 -0.032394 0.037043 +In 5.86618 5.86618 11.69785 0.037043 0.037043 -0.032394 +In 5.84512 5.84512 5.84512 -0.002435 -0.002435 -0.002435 +In 2.9339 0.03841 8.78151 -0.003899 0.000445 -0.000157 +In 2.9339 8.78151 0.03841 -0.003899 -0.000157 0.000445 +In 0.03841 2.9339 8.78151 0.000445 -0.003899 -0.000157 +In 0.03841 8.78151 2.9339 0.000445 -0.000157 -0.003899 +In 8.78151 2.9339 0.03841 -0.000157 -0.003899 0.000445 +In 8.78151 0.03841 2.9339 -0.000157 0.000445 -0.003899 +In 2.93369 8.77935 5.81826 -0.00635 0.009129 0.000983 +In 2.93369 5.81826 8.77935 -0.00635 0.000983 0.009129 +In 8.77935 2.93369 5.81826 0.009129 -0.00635 0.000983 +In 5.81826 2.93369 8.77935 0.000983 -0.00635 0.009129 +In 8.77935 5.81826 2.93369 0.009129 0.000983 -0.00635 +In 5.81826 8.77935 2.93369 0.000983 0.009129 -0.00635 +In 2.9266 2.9266 0.00282 0.003225 0.003225 0.000986 +In 2.9266 0.00282 2.9266 0.003225 0.000986 0.003225 +In 0.00282 2.9266 2.9266 0.000986 0.003225 0.003225 +In 2.92737 2.92737 5.8517 0.004296 0.004296 -0.00377 +In 2.92737 5.8517 2.92737 0.004296 -0.00377 0.004296 +In 5.8517 2.92737 2.92737 -0.00377 0.004296 0.004296 +P 8.78348 8.78348 8.78348 0.01634 0.01634 0.01634 +P 10.16488 10.16488 10.16488 -0.019147 -0.019147 -0.019147 +P 10.16649 7.39525 7.39525 0.001861 0.025081 0.025081 +P 7.39525 10.16649 7.39525 0.025081 0.001861 0.025081 +P 7.39525 7.39525 10.16649 0.025081 0.025081 0.001861 +P 1.51518 10.27558 7.28623 -0.028733 -0.000932 0.015932 +P 1.51518 7.28623 10.27558 -0.028733 0.015932 -0.000932 +P 10.27558 1.51518 7.28623 -0.000932 -0.028733 0.015932 +P 10.27558 7.28623 1.51518 -0.000932 0.015932 -0.028733 +P 7.28623 1.51518 10.27558 0.015932 -0.028733 -0.000932 +P 7.28623 10.27558 1.51518 0.015932 -0.000932 -0.028733 +P 10.2763 10.2763 4.35393 -0.002097 -0.002097 -0.009916 +P 10.2763 4.35393 10.2763 -0.002097 -0.009916 -0.002097 +P 4.35393 10.2763 10.2763 -0.009916 -0.002097 -0.002097 +P 7.28582 7.28582 4.35369 0.015194 0.015194 -0.020959 +P 7.28582 4.35369 7.28582 0.015194 -0.020959 0.015194 +P 4.35369 7.28582 7.28582 -0.020959 0.015194 0.015194 +P 1.46488 1.46488 10.25163 -0.014811 -0.014811 0.027585 +P 1.46488 10.25163 1.46488 -0.014811 0.027585 -0.014811 +P 10.25163 1.46488 1.46488 0.027585 -0.014811 -0.014811 +P 1.46822 7.30717 4.39451 -0.017909 -0.015809 -0.005814 +P 1.46822 4.39451 7.30717 -0.017909 -0.005814 -0.015809 +P 7.30717 1.46822 4.39451 -0.015809 -0.017909 -0.005814 +P 4.39451 1.46822 7.30717 -0.005814 -0.017909 -0.015809 +P 7.30717 4.39451 1.46822 -0.015809 -0.005814 -0.017909 +P 4.39451 7.30717 1.46822 -0.005814 -0.015809 -0.017909 +P 10.2569 4.39175 4.39175 0.018706 0.002457 0.002457 +P 4.39175 10.2569 4.39175 0.002457 0.018706 0.002457 +P 4.39175 4.39175 10.2569 0.002457 0.002457 0.018706 +P 1.46869 1.46869 4.38671 -0.00353 -0.00353 -0.001978 +P 1.46869 4.38671 1.46869 -0.00353 -0.001978 -0.00353 +P 4.38671 1.46869 1.46869 -0.001978 -0.00353 -0.00353 +P 4.38713 4.38713 4.38713 -0.009133 -0.009133 -0.009133 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74490195 stress="-0.7764 0.27672 0.27672 0.27672 -0.7764 0.27672 0.27672 0.27672 -0.7764" pbc="T T T" +In 0.14579 8.76964 8.76964 -0.083257 0.044078 0.044078 +In 8.76964 0.14579 8.76964 0.044078 -0.083257 0.044078 +In 8.76964 8.76964 0.14579 0.044078 0.044078 -0.083257 +In 8.79512 8.79512 5.83902 0.039979 0.039979 -0.052039 +In 8.79512 5.83902 8.79512 0.039979 -0.052039 0.039979 +In 5.83902 8.79512 8.79512 -0.052039 0.039979 0.039979 +In 0.08339 0.08339 0.08339 -0.009635 -0.009635 -0.009635 +In 0.00434 0.00434 5.83714 0.012369 0.012369 -0.033299 +In 0.00434 5.83714 0.00434 0.012369 -0.033299 0.012369 +In 5.83714 0.00434 0.00434 -0.033299 0.012369 0.012369 +In 11.67707 5.81226 5.81226 0.032169 0.01236 0.01236 +In 5.81226 11.67707 5.81226 0.01236 0.032169 0.01236 +In 5.81226 5.81226 11.67707 0.01236 0.01236 0.032169 +In 5.83961 5.83961 5.83961 0.035855 0.035855 0.035855 +In 2.94621 0.01897 8.75964 0.028685 -0.015944 0.025176 +In 2.94621 8.75964 0.01897 0.028685 0.025176 -0.015944 +In 0.01897 2.94621 8.75964 -0.015944 0.028685 0.025176 +In 0.01897 8.75964 2.94621 -0.015944 0.025176 0.028685 +In 8.75964 2.94621 0.01897 0.025176 0.028685 -0.015944 +In 8.75964 0.01897 2.94621 0.025176 -0.015944 0.028685 +In 2.9305 8.74774 5.83314 -0.009459 -0.005464 0.014018 +In 2.9305 5.83314 8.74774 -0.009459 0.014018 -0.005464 +In 8.74774 2.9305 5.83314 -0.005464 -0.009459 0.014018 +In 5.83314 2.9305 8.74774 0.014018 -0.009459 -0.005464 +In 8.74774 5.83314 2.9305 -0.005464 0.014018 -0.009459 +In 5.83314 8.74774 2.9305 0.014018 -0.005464 -0.009459 +In 2.92978 2.92978 -0.02237 -0.07541 -0.07541 0.075025 +In 2.92978 -0.02237 2.92978 -0.07541 0.075025 -0.07541 +In -0.02237 2.92978 2.92978 0.075025 -0.07541 -0.07541 +In 2.92035 2.92035 5.82629 -0.027282 -0.027282 0.035732 +In 2.92035 5.82629 2.92035 -0.027282 0.035732 -0.027282 +In 5.82629 2.92035 2.92035 0.035732 -0.027282 -0.027282 +P 8.99884 8.99884 8.99884 0.01132 0.01132 0.01132 +P 10.28752 10.28752 10.28752 0.104051 0.104051 0.104051 +P 10.28405 7.31882 7.31882 -0.002548 -0.013689 -0.013689 +P 7.31882 10.28405 7.31882 -0.013689 -0.002548 -0.013689 +P 7.31882 7.31882 10.28405 -0.013689 -0.013689 -0.002548 +P 1.50455 10.26774 7.27812 -0.030787 0.015118 -0.009526 +P 1.50455 7.27812 10.26774 -0.030787 -0.009526 0.015118 +P 10.26774 1.50455 7.27812 0.015118 -0.030787 -0.009526 +P 10.26774 7.27812 1.50455 0.015118 -0.009526 -0.030787 +P 7.27812 1.50455 10.26774 -0.009526 -0.030787 0.015118 +P 7.27812 10.26774 1.50455 -0.009526 0.015118 -0.030787 +P 10.25813 10.25813 4.36946 -0.058859 -0.058859 0.051109 +P 10.25813 4.36946 10.25813 -0.058859 0.051109 -0.058859 +P 4.36946 10.25813 10.25813 0.051109 -0.058859 -0.058859 +P 7.31489 7.31489 4.39838 -0.006544 -0.006544 0.007761 +P 7.31489 4.39838 7.31489 -0.006544 0.007761 -0.006544 +P 4.39838 7.31489 7.31489 0.007761 -0.006544 -0.006544 +P 1.46739 1.46739 10.21954 -0.003854 -0.003854 -0.033905 +P 1.46739 10.21954 1.46739 -0.003854 -0.033905 -0.003854 +P 10.21954 1.46739 1.46739 -0.033905 -0.003854 -0.003854 +P 1.46998 7.27871 4.38915 -0.039698 0.014578 -0.016392 +P 1.46998 4.38915 7.27871 -0.039698 -0.016392 0.014578 +P 7.27871 1.46998 4.38915 0.014578 -0.039698 -0.016392 +P 4.38915 1.46998 7.27871 -0.016392 -0.039698 0.014578 +P 7.27871 4.38915 1.46998 0.014578 -0.016392 -0.039698 +P 4.38915 7.27871 1.46998 -0.016392 0.014578 -0.039698 +P 10.21277 4.36358 4.36358 -0.000566 -0.002649 -0.002649 +P 4.36358 10.21277 4.36358 -0.002649 -0.000566 -0.002649 +P 4.36358 4.36358 10.21277 -0.002649 -0.002649 -0.000566 +P 1.46081 1.46081 4.36046 -0.01609 -0.01609 0.081711 +P 1.46081 4.36046 1.46081 -0.01609 0.081711 -0.01609 +P 4.36046 1.46081 1.46081 0.081711 -0.01609 -0.01609 +P 4.38074 4.38074 4.38074 0.031089 0.031089 0.031089 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.7467965 stress="-0.95153 0.36157 0.36157 0.36157 -0.95153 0.36157 0.36157 0.36157 -0.95153" pbc="T T T" +In 0.14124 8.76712 8.76712 -0.09814 0.049308 0.049308 +In 8.76712 0.14124 8.76712 0.049308 -0.09814 0.049308 +In 8.76712 8.76712 0.14124 0.049308 0.049308 -0.09814 +In 8.79659 8.79659 5.84709 0.041124 0.041124 -0.050527 +In 8.79659 5.84709 8.79659 0.041124 -0.050527 0.041124 +In 5.84709 8.79659 8.79659 -0.050527 0.041124 0.041124 +In 0.08918 0.08918 0.08918 -0.013064 -0.013064 -0.013064 +In 0.00465 0.00465 5.83679 0.011994 0.011994 -0.033669 +In 0.00465 5.83679 0.00465 0.011994 -0.033669 0.011994 +In 5.83679 0.00465 0.00465 -0.033669 0.011994 0.011994 +In 11.68073 5.80582 5.80582 0.034649 0.011717 0.011717 +In 5.80582 11.68073 5.80582 0.011717 0.034649 0.011717 +In 5.80582 5.80582 11.68073 0.011717 0.011717 0.034649 +In 5.83954 5.83954 5.83954 0.037731 0.037731 0.037731 +In 2.94627 0.01793 8.75907 0.031637 -0.018683 0.027713 +In 2.94627 8.75907 0.01793 0.031637 0.027713 -0.018683 +In 0.01793 2.94627 8.75907 -0.018683 0.031637 0.027713 +In 0.01793 8.75907 2.94627 -0.018683 0.027713 0.031637 +In 8.75907 2.94627 0.01793 0.027713 0.031637 -0.018683 +In 8.75907 0.01793 2.94627 0.027713 -0.018683 0.031637 +In 2.93073 8.74592 5.83556 -0.008729 -0.003669 0.013698 +In 2.93073 5.83556 8.74592 -0.008729 0.013698 -0.003669 +In 8.74592 2.93073 5.83556 -0.003669 -0.008729 0.013698 +In 5.83556 2.93073 8.74592 0.013698 -0.008729 -0.003669 +In 8.74592 5.83556 2.93073 -0.003669 0.013698 -0.008729 +In 5.83556 8.74592 2.93073 0.013698 -0.003669 -0.008729 +In 2.93049 2.93049 -0.02405 -0.079952 -0.079952 0.079121 +In 2.93049 -0.02405 2.93049 -0.079952 0.079121 -0.079952 +In -0.02405 2.93049 2.93049 0.079121 -0.079952 -0.079952 +In 2.92001 2.92001 5.82497 -0.026876 -0.026876 0.036766 +In 2.92001 5.82497 2.92001 -0.026876 0.036766 -0.026876 +In 5.82497 2.92001 2.92001 0.036766 -0.026876 -0.026876 +P 9.00865 9.00865 9.00865 0.013208 0.013208 0.013208 +P 10.29704 10.29704 10.29704 0.114282 0.114282 0.114282 +P 10.29181 7.30856 7.30856 -0.013128 -0.005037 -0.005037 +P 7.30856 10.29181 7.30856 -0.005037 -0.013128 -0.005037 +P 7.30856 7.30856 10.29181 -0.005037 -0.005037 -0.013128 +P 1.50349 10.26674 7.27847 -0.035318 0.015548 -0.006901 +P 1.50349 7.27847 10.26674 -0.035318 -0.006901 0.015548 +P 10.26674 1.50349 7.27847 0.015548 -0.035318 -0.006901 +P 10.26674 7.27847 1.50349 0.015548 -0.006901 -0.035318 +P 7.27847 1.50349 10.26674 -0.006901 -0.035318 0.015548 +P 7.27847 10.26674 1.50349 -0.006901 0.015548 -0.035318 +P 10.25764 10.25764 4.37093 -0.062064 -0.062064 0.050113 +P 10.25764 4.37093 10.25764 -0.062064 0.050113 -0.062064 +P 4.37093 10.25764 10.25764 0.050113 -0.062064 -0.062064 +P 7.31662 7.31662 4.40223 -0.005378 -0.005378 0.00388 +P 7.31662 4.40223 7.31662 -0.005378 0.00388 -0.005378 +P 4.40223 7.31662 7.31662 0.00388 -0.005378 -0.005378 +P 1.46857 1.46857 10.21831 -0.003822 -0.003822 -0.032707 +P 1.46857 10.21831 1.46857 -0.003822 -0.032707 -0.003822 +P 10.21831 1.46857 1.46857 -0.032707 -0.003822 -0.003822 +P 1.4714 7.27826 4.38833 -0.044518 0.016692 -0.018334 +P 1.4714 4.38833 7.27826 -0.044518 -0.018334 0.016692 +P 7.27826 1.4714 4.38833 0.016692 -0.044518 -0.018334 +P 4.38833 1.4714 7.27826 -0.018334 -0.044518 0.016692 +P 7.27826 4.38833 1.4714 0.016692 -0.018334 -0.044518 +P 4.38833 7.27826 1.4714 -0.018334 0.016692 -0.044518 +P 10.20952 4.36228 4.36228 -0.000189 -0.004158 -0.004158 +P 4.36228 10.20952 4.36228 -0.004158 -0.000189 -0.004158 +P 4.36228 4.36228 10.20952 -0.004158 -0.004158 -0.000189 +P 1.4608 1.4608 4.35925 -0.017023 -0.017023 0.083468 +P 1.4608 4.35925 1.4608 -0.017023 0.083468 -0.017023 +P 4.35925 1.4608 1.4608 0.083468 -0.017023 -0.017023 +P 4.38087 4.38087 4.38087 0.030268 0.030268 0.030268 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74946317 stress="-1.29707 0.55051 0.55051 0.55051 -1.29707 0.55051 0.55051 0.55051 -1.29707" pbc="T T T" +In 0.13213 8.76208 8.76208 -0.126324 0.058341 0.058341 +In 8.76208 0.13213 8.76208 0.058341 -0.126324 0.058341 +In 8.76208 8.76208 0.13213 0.058341 0.058341 -0.126324 +In 8.79954 8.79954 5.86324 0.043782 0.043782 -0.046928 +In 8.79954 5.86324 8.79954 0.043782 -0.046928 0.043782 +In 5.86324 8.79954 8.79954 -0.046928 0.043782 0.043782 +In 0.10077 0.10077 0.10077 -0.019241 -0.019241 -0.019241 +In 0.00527 0.00527 5.8361 0.011237 0.011237 -0.034409 +In 0.00527 5.8361 0.00527 0.011237 -0.034409 0.011237 +In 5.8361 0.00527 0.00527 -0.034409 0.011237 0.011237 +In 11.68805 5.79293 5.79293 0.044288 0.005466 0.005466 +In 5.79293 11.68805 5.79293 0.005466 0.044288 0.005466 +In 5.79293 5.79293 11.68805 0.005466 0.005466 0.044288 +In 5.83941 5.83941 5.83941 0.041664 0.041664 0.041664 +In 2.9464 0.01587 8.75795 0.037196 -0.023819 0.033065 +In 2.9464 8.75795 0.01587 0.037196 0.033065 -0.023819 +In 0.01587 2.9464 8.75795 -0.023819 0.037196 0.033065 +In 0.01587 8.75795 2.9464 -0.023819 0.033065 0.037196 +In 8.75795 2.9464 0.01587 0.033065 0.037196 -0.023819 +In 8.75795 0.01587 2.9464 0.033065 -0.023819 0.037196 +In 2.93119 8.74229 5.8404 -0.007169 -0.000473 0.013479 +In 2.93119 5.8404 8.74229 -0.007169 0.013479 -0.000473 +In 8.74229 2.93119 5.8404 -0.000473 -0.007169 0.013479 +In 5.8404 2.93119 8.74229 0.013479 -0.007169 -0.000473 +In 8.74229 5.8404 2.93119 -0.000473 0.013479 -0.007169 +In 5.8404 8.74229 2.93119 0.013479 -0.000473 -0.007169 +In 2.9319 2.9319 -0.02739 -0.089418 -0.089418 0.086313 +In 2.9319 -0.02739 2.9319 -0.089418 0.086313 -0.089418 +In -0.02739 2.9319 2.9319 0.086313 -0.089418 -0.089418 +In 2.91934 2.91934 5.82234 -0.026094 -0.026094 0.03893 +In 2.91934 5.82234 2.91934 -0.026094 0.03893 -0.026094 +In 5.82234 2.91934 2.91934 0.03893 -0.026094 -0.026094 +P 9.02825 9.02825 9.02825 0.011846 0.011846 0.011846 +P 10.31607 10.31607 10.31607 0.134349 0.134349 0.134349 +P 10.30735 7.28805 7.28805 -0.046658 0.022565 0.022565 +P 7.28805 10.30735 7.28805 0.022565 -0.046658 0.022565 +P 7.28805 7.28805 10.30735 0.022565 0.022565 -0.046658 +P 1.50136 10.26472 7.27916 -0.044068 0.016262 -0.001077 +P 1.50136 7.27916 10.26472 -0.044068 -0.001077 0.016262 +P 10.26472 1.50136 7.27916 0.016262 -0.044068 -0.001077 +P 10.26472 7.27916 1.50136 0.016262 -0.001077 -0.044068 +P 7.27916 1.50136 10.26472 -0.001077 -0.044068 0.016262 +P 7.27916 10.26472 1.50136 -0.001077 0.016262 -0.044068 +P 10.25667 10.25667 4.37389 -0.068358 -0.068358 0.047703 +P 10.25667 4.37389 10.25667 -0.068358 0.047703 -0.068358 +P 4.37389 10.25667 10.25667 0.047703 -0.068358 -0.068358 +P 7.32007 7.32007 4.40993 -0.003501 -0.003501 -0.004681 +P 7.32007 4.40993 7.32007 -0.003501 -0.004681 -0.003501 +P 4.40993 7.32007 7.32007 -0.004681 -0.003501 -0.003501 +P 1.47092 1.47092 10.21585 -0.003235 -0.003235 -0.029574 +P 1.47092 10.21585 1.47092 -0.003235 -0.029574 -0.003235 +P 10.21585 1.47092 1.47092 -0.029574 -0.003235 -0.003235 +P 1.47426 7.27736 4.3867 -0.054399 0.020924 -0.021945 +P 1.47426 4.3867 7.27736 -0.054399 -0.021945 0.020924 +P 7.27736 1.47426 4.3867 0.020924 -0.054399 -0.021945 +P 4.3867 1.47426 7.27736 -0.021945 -0.054399 0.020924 +P 7.27736 4.3867 1.47426 0.020924 -0.021945 -0.054399 +P 4.3867 7.27736 1.47426 -0.021945 0.020924 -0.054399 +P 10.20303 4.35968 4.35968 0.000552 -0.00663 -0.00663 +P 4.35968 10.20303 4.35968 -0.00663 0.000552 -0.00663 +P 4.35968 4.35968 10.20303 -0.00663 -0.00663 0.000552 +P 1.46079 1.46079 4.35683 -0.018844 -0.018844 0.087038 +P 1.46079 4.35683 1.46079 -0.018844 0.087038 -0.018844 +P 4.35683 1.46079 1.46079 0.087038 -0.018844 -0.018844 +P 4.38113 4.38113 4.38113 0.02856 0.02856 0.02856 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74047339 stress="-1.89514 0.97497 0.97497 0.97497 -1.89514 0.97497 0.97497 0.97497 -1.89514" pbc="T T T" +In 0.11392 8.752 8.752 -0.162782 0.068602 0.068602 +In 8.752 0.11392 8.752 0.068602 -0.162782 0.068602 +In 8.752 8.752 0.11392 0.068602 0.068602 -0.162782 +In 8.80544 8.80544 5.89554 0.048682 0.048682 -0.051393 +In 8.80544 5.89554 8.80544 0.048682 -0.051393 0.048682 +In 5.89554 8.80544 8.80544 -0.051393 0.048682 0.048682 +In 0.12394 0.12394 0.12394 -0.024547 -0.024547 -0.024547 +In 0.00652 0.00652 5.8347 0.009752 0.009752 -0.035861 +In 0.00652 5.8347 0.00652 0.009752 -0.035861 0.009752 +In 5.8347 0.00652 0.00652 -0.035861 0.009752 0.009752 +In 11.7027 5.76716 5.76716 0.081924 -0.025089 -0.025089 +In 5.76716 11.7027 5.76716 -0.025089 0.081924 -0.025089 +In 5.76716 5.76716 11.7027 -0.025089 -0.025089 0.081924 +In 5.83913 5.83913 5.83913 0.050026 0.050026 0.050026 +In 2.94666 0.01174 8.75569 0.047666 -0.032628 0.044593 +In 2.94666 8.75569 0.01174 0.047666 0.044593 -0.032628 +In 0.01174 2.94666 8.75569 -0.032628 0.047666 0.044593 +In 0.01174 8.75569 2.94666 -0.032628 0.044593 0.047666 +In 8.75569 2.94666 0.01174 0.044593 0.047666 -0.032628 +In 8.75569 0.01174 2.94666 0.044593 -0.032628 0.047666 +In 2.93211 8.73502 5.85008 -0.003839 0.004875 0.014001 +In 2.93211 5.85008 8.73502 -0.003839 0.014001 0.004875 +In 8.73502 2.93211 5.85008 0.004875 -0.003839 0.014001 +In 5.85008 2.93211 8.73502 0.014001 -0.003839 0.004875 +In 8.73502 5.85008 2.93211 0.004875 0.014001 -0.003839 +In 5.85008 8.73502 2.93211 0.014001 0.004875 -0.003839 +In 2.93473 2.93473 -0.03409 -0.109567 -0.109567 0.099621 +In 2.93473 -0.03409 2.93473 -0.109567 0.099621 -0.109567 +In -0.03409 2.93473 2.93473 0.099621 -0.109567 -0.109567 +In 2.91798 2.91798 5.81708 -0.024387 -0.024387 0.043112 +In 2.91798 5.81708 2.91798 -0.024387 0.043112 -0.024387 +In 5.81708 2.91798 2.91798 0.043112 -0.024387 -0.024387 +P 9.06747 9.06747 9.06747 -0.015946 -0.015946 -0.015946 +P 10.35414 10.35414 10.35414 0.160521 0.160521 0.160521 +P 10.33841 7.24702 7.24702 -0.166656 0.129039 0.129039 +P 7.24702 10.33841 7.24702 0.129039 -0.166656 0.129039 +P 7.24702 7.24702 10.33841 0.129039 0.129039 -0.166656 +P 1.49711 10.26069 7.28055 -0.060569 0.017522 0.012479 +P 1.49711 7.28055 10.26069 -0.060569 0.012479 0.017522 +P 10.26069 1.49711 7.28055 0.017522 -0.060569 0.012479 +P 10.26069 7.28055 1.49711 0.017522 0.012479 -0.060569 +P 7.28055 1.49711 10.26069 0.012479 -0.060569 0.017522 +P 7.28055 10.26069 1.49711 0.012479 0.017522 -0.060569 +P 10.25472 10.25472 4.3798 -0.080143 -0.080143 0.041784 +P 10.25472 4.3798 10.25472 -0.080143 0.041784 -0.080143 +P 4.3798 10.25472 10.25472 0.041784 -0.080143 -0.080143 +P 7.32697 7.32697 4.42533 -0.001601 -0.001601 -0.02476 +P 7.32697 4.42533 7.32697 -0.001601 -0.02476 -0.001601 +P 4.42533 7.32697 7.32697 -0.02476 -0.001601 -0.001601 +P 1.47564 1.47564 10.21093 -0.001468 -0.001468 -0.021084 +P 1.47564 10.21093 1.47564 -0.001468 -0.021084 -0.001468 +P 10.21093 1.47564 1.47564 -0.021084 -0.001468 -0.001468 +P 1.47997 7.27556 4.38343 -0.075521 0.029698 -0.027901 +P 1.47997 4.38343 7.27556 -0.075521 -0.027901 0.029698 +P 7.27556 1.47997 4.38343 0.029698 -0.075521 -0.027901 +P 4.38343 1.47997 7.27556 -0.027901 -0.075521 0.029698 +P 7.27556 4.38343 1.47997 0.029698 -0.027901 -0.075521 +P 4.38343 7.27556 1.47997 -0.027901 0.029698 -0.075521 +P 10.19004 4.35448 4.35448 0.001449 -0.009003 -0.009003 +P 4.35448 10.19004 4.35448 -0.009003 0.001449 -0.009003 +P 4.35448 4.35448 10.19004 -0.009003 -0.009003 0.001449 +P 1.46077 1.46077 4.352 -0.022653 -0.022653 0.094447 +P 1.46077 4.352 1.46077 -0.022653 0.094447 -0.022653 +P 4.352 1.46077 1.46077 0.094447 -0.022653 -0.022653 +P 4.38165 4.38165 4.38165 0.025066 0.025066 0.025066 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74970203 stress="-1.37724 0.60234 0.60234 0.60234 -1.37724 0.60234 0.60234 0.60234 -1.37724" pbc="T T T" +In 0.12981 8.7608 8.7608 -0.132958 0.060234 0.060234 +In 8.7608 0.12981 8.7608 0.060234 -0.132958 0.060234 +In 8.7608 8.7608 0.12981 0.060234 0.060234 -0.132958 +In 8.80029 8.80029 5.86735 0.044579 0.044579 -0.046163 +In 8.80029 5.86735 8.80029 0.044579 -0.046163 0.044579 +In 5.86735 8.80029 8.80029 -0.046163 0.044579 0.044579 +In 0.10372 0.10372 0.10372 -0.020273 -0.020273 -0.020273 +In 0.00543 0.00543 5.83592 0.011044 0.011044 -0.034605 +In 0.00543 5.83592 0.00543 0.011044 -0.034605 0.011044 +In 5.83592 0.00543 0.00543 -0.034605 0.011044 0.011044 +In 11.68992 5.78965 5.78965 0.047837 0.002718 0.002718 +In 5.78965 11.68992 5.78965 0.002718 0.047837 0.002718 +In 5.78965 5.78965 11.68992 0.002718 0.002718 0.047837 +In 5.83937 5.83937 5.83937 0.042697 0.042697 0.042697 +In 2.94643 0.01534 8.75766 0.038558 -0.025114 0.034467 +In 2.94643 8.75766 0.01534 0.038558 0.034467 -0.025114 +In 0.01534 2.94643 8.75766 -0.025114 0.038558 0.034467 +In 0.01534 8.75766 2.94643 -0.025114 0.034467 0.038558 +In 8.75766 2.94643 0.01534 0.034467 0.038558 -0.025114 +In 8.75766 0.01534 2.94643 0.034467 -0.025114 0.038558 +In 2.93131 8.74136 5.84163 -0.006764 0.000247 0.013567 +In 2.93131 5.84163 8.74136 -0.006764 0.013567 0.000247 +In 8.74136 2.93131 5.84163 0.000247 -0.006764 0.013567 +In 5.84163 2.93131 8.74136 0.013567 -0.006764 0.000247 +In 8.74136 5.84163 2.93131 0.000247 0.013567 -0.006764 +In 5.84163 8.74136 2.93131 0.013567 0.000247 -0.006764 +In 2.93226 2.93226 -0.02825 -0.091887 -0.091887 0.087946 +In 2.93226 -0.02825 2.93226 -0.091887 0.087946 -0.091887 +In -0.02825 2.93226 2.93226 0.087946 -0.091887 -0.091887 +In 2.91916 2.91916 5.82167 -0.025915 -0.025915 0.03942 +In 2.91916 5.82167 2.91916 -0.025915 0.03942 -0.025915 +In 5.82167 2.91916 2.91916 0.03942 -0.025915 -0.025915 +P 9.03324 9.03324 9.03324 0.010297 0.010297 0.010297 +P 10.32092 10.32092 10.32092 0.139209 0.139209 0.139209 +P 10.3113 7.28282 7.28282 -0.05798 0.032047 0.032047 +P 7.28282 10.3113 7.28282 0.032047 -0.05798 0.032047 +P 7.28282 7.28282 10.3113 0.032047 0.032047 -0.05798 +P 1.50082 10.26421 7.27934 -0.046229 0.016424 0.000506 +P 1.50082 7.27934 10.26421 -0.046229 0.000506 0.016424 +P 10.26421 1.50082 7.27934 0.016424 -0.046229 0.000506 +P 10.26421 7.27934 1.50082 0.016424 0.000506 -0.046229 +P 7.27934 1.50082 10.26421 0.000506 -0.046229 0.016424 +P 7.27934 10.26421 1.50082 0.000506 0.016424 -0.046229 +P 10.25642 10.25642 4.37464 -0.069912 -0.069912 0.047017 +P 10.25642 4.37464 10.25642 -0.069912 0.047017 -0.069912 +P 4.37464 10.25642 10.25642 0.047017 -0.069912 -0.069912 +P 7.32095 7.32095 4.41189 -0.003135 -0.003135 -0.00704 +P 7.32095 4.41189 7.32095 -0.003135 -0.00704 -0.003135 +P 4.41189 7.32095 7.32095 -0.00704 -0.003135 -0.003135 +P 1.47152 1.47152 10.21522 -0.002998 -0.002998 -0.028617 +P 1.47152 10.21522 1.47152 -0.002998 -0.028617 -0.002998 +P 10.21522 1.47152 1.47152 -0.028617 -0.002998 -0.002998 +P 1.47499 7.27713 4.38628 -0.056971 0.021979 -0.022812 +P 1.47499 4.38628 7.27713 -0.056971 -0.022812 0.021979 +P 7.27713 1.47499 4.38628 0.021979 -0.056971 -0.022812 +P 4.38628 1.47499 7.27713 -0.022812 -0.056971 0.021979 +P 7.27713 4.38628 1.47499 0.021979 -0.022812 -0.056971 +P 4.38628 7.27713 1.47499 -0.022812 0.021979 -0.056971 +P 10.20137 4.35902 4.35902 0.000751 -0.007138 -0.007138 +P 4.35902 10.20137 4.35902 -0.007138 0.000751 -0.007138 +P 4.35902 4.35902 10.20137 -0.007138 -0.007138 0.000751 +P 1.46079 1.46079 4.35622 -0.0193 -0.0193 0.087962 +P 1.46079 4.35622 1.46079 -0.0193 0.087962 -0.0193 +P 4.35622 1.46079 1.46079 0.087962 -0.0193 -0.0193 +P 4.3812 4.3812 4.3812 0.028111 0.028111 0.028111 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.75434662 stress="-1.48259 0.63312 0.63312 0.63312 -1.48259 0.63312 0.63312 0.63312 -1.48259" pbc="T T T" +In 0.12597 8.76024 8.76024 -0.130732 0.060599 0.060599 +In 8.76024 0.12597 8.76024 0.060599 -0.130732 0.060599 +In 8.76024 8.76024 0.12597 0.060599 0.060599 -0.130732 +In 8.80156 8.80156 5.87085 0.035307 0.035307 -0.039693 +In 8.80156 5.87085 8.80156 0.035307 -0.039693 0.035307 +In 5.87085 8.80156 8.80156 -0.039693 0.035307 0.035307 +In 0.10638 0.10638 0.10638 -0.014904 -0.014904 -0.014904 +In 0.00572 0.00572 5.83534 0.00533 0.00533 -0.030338 +In 0.00572 5.83534 0.00572 0.00533 -0.030338 0.00533 +In 5.83534 0.00572 0.00572 -0.030338 0.00533 0.00533 +In 11.69231 5.78646 5.78646 0.041401 0.000779 0.000779 +In 5.78646 11.69231 5.78646 0.000779 0.041401 0.000779 +In 5.78646 5.78646 11.69231 0.000779 0.000779 0.041401 +In 5.83984 5.83984 5.83984 0.041647 0.041647 0.041647 +In 2.94692 0.01453 8.75778 0.034124 -0.028473 0.032217 +In 2.94692 8.75778 0.01453 0.034124 0.032217 -0.028473 +In 0.01453 2.94692 8.75778 -0.028473 0.034124 0.032217 +In 0.01453 8.75778 2.94692 -0.028473 0.032217 0.034124 +In 8.75778 2.94692 0.01453 0.032217 0.034124 -0.028473 +In 8.75778 0.01453 2.94692 0.032217 -0.028473 0.034124 +In 2.93135 8.74045 5.843 -0.007787 0.002469 0.011847 +In 2.93135 5.843 8.74045 -0.007787 0.011847 0.002469 +In 8.74045 2.93135 5.843 0.002469 -0.007787 0.011847 +In 5.843 2.93135 8.74045 0.011847 -0.007787 0.002469 +In 8.74045 5.843 2.93135 0.002469 0.011847 -0.007787 +In 5.843 8.74045 2.93135 0.011847 0.002469 -0.007787 +In 2.93154 2.93154 -0.02806 -0.084366 -0.084366 0.080624 +In 2.93154 -0.02806 2.93154 -0.084366 0.080624 -0.084366 +In -0.02806 2.93154 2.93154 0.080624 -0.084366 -0.084366 +In 2.91869 2.91869 5.82147 -0.020733 -0.020733 0.039901 +In 2.91869 5.82147 2.91869 -0.020733 0.039901 -0.020733 +In 5.82147 2.91869 2.91869 0.039901 -0.020733 -0.020733 +P 9.03828 9.03828 9.03828 0.01763 0.01763 0.01763 +P 10.32732 10.32732 10.32732 0.12841 0.12841 0.12841 +P 10.31451 7.27806 7.27806 -0.063568 0.036614 0.036614 +P 7.27806 10.31451 7.27806 0.036614 -0.063568 0.036614 +P 7.27806 7.27806 10.31451 0.036614 0.036614 -0.063568 +P 1.49975 10.26389 7.27952 -0.046389 0.013353 0.00603 +P 1.49975 7.27952 10.26389 -0.046389 0.00603 0.013353 +P 10.26389 1.49975 7.27952 0.013353 -0.046389 0.00603 +P 10.26389 7.27952 1.49975 0.013353 0.00603 -0.046389 +P 7.27952 1.49975 10.26389 0.00603 -0.046389 0.013353 +P 7.27952 10.26389 1.49975 0.00603 0.013353 -0.046389 +P 10.25536 10.25536 4.37593 -0.06058 -0.06058 0.040972 +P 10.25536 4.37593 10.25536 -0.06058 0.040972 -0.06058 +P 4.37593 10.25536 10.25536 0.040972 -0.06058 -0.06058 +P 7.32177 7.32177 4.41374 -0.000421 -0.000421 -0.009188 +P 7.32177 4.41374 7.32177 -0.000421 -0.009188 -0.000421 +P 4.41374 7.32177 7.32177 -0.009188 -0.000421 -0.000421 +P 1.47208 1.47208 10.21427 -0.004091 -0.004091 -0.024181 +P 1.47208 10.21427 1.47208 -0.004091 -0.024181 -0.004091 +P 10.21427 1.47208 1.47208 -0.024181 -0.004091 -0.004091 +P 1.47504 7.27717 4.38561 -0.053222 0.023122 -0.020767 +P 1.47504 4.38561 7.27717 -0.053222 -0.020767 0.023122 +P 7.27717 1.47504 4.38561 0.023122 -0.053222 -0.020767 +P 4.38561 1.47504 7.27717 -0.020767 -0.053222 0.023122 +P 7.27717 4.38561 1.47504 0.023122 -0.020767 -0.053222 +P 4.38561 7.27717 1.47504 -0.020767 0.023122 -0.053222 +P 10.19976 4.35829 4.35829 0.007689 -0.012105 -0.012105 +P 4.35829 10.19976 4.35829 -0.012105 0.007689 -0.012105 +P 4.35829 4.35829 10.19976 -0.012105 -0.012105 0.007689 +P 1.46056 1.46056 4.35664 -0.016772 -0.016772 0.077997 +P 1.46056 4.35664 1.46056 -0.016772 0.077997 -0.016772 +P 4.35664 1.46056 1.46056 0.077997 -0.016772 -0.016772 +P 4.38159 4.38159 4.38159 0.024162 0.024162 0.024162 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.76536817 stress="-1.78614 0.73481 0.73481 0.73481 -1.78614 0.73481 0.73481 0.73481 -1.78614" pbc="T T T" +In 0.11446 8.75857 8.75857 -0.121298 0.061029 0.061029 +In 8.75857 0.11446 8.75857 0.061029 -0.121298 0.061029 +In 8.75857 8.75857 0.11446 0.061029 0.061029 -0.121298 +In 8.80534 8.80534 5.88137 0.007037 0.007037 -0.021825 +In 8.80534 5.88137 8.80534 0.007037 -0.021825 0.007037 +In 5.88137 8.80534 8.80534 -0.021825 0.007037 0.007037 +In 0.11437 0.11437 0.11437 0.004306 0.004306 0.004306 +In 0.00658 0.00658 5.8336 -0.011828 -0.011828 -0.01739 +In 0.00658 5.8336 0.00658 -0.011828 -0.01739 -0.011828 +In 5.8336 0.00658 0.00658 -0.01739 -0.011828 -0.011828 +In 11.69949 5.77687 5.77687 0.023587 -0.006371 -0.006371 +In 5.77687 11.69949 5.77687 -0.006371 0.023587 -0.006371 +In 5.77687 5.77687 11.69949 -0.006371 -0.006371 0.023587 +In 5.84124 5.84124 5.84124 0.038645 0.038645 0.038645 +In 2.94837 0.0121 8.75814 0.020838 -0.038605 0.025481 +In 2.94837 8.75814 0.0121 0.020838 0.025481 -0.038605 +In 0.0121 2.94837 8.75814 -0.038605 0.020838 0.025481 +In 0.0121 8.75814 2.94837 -0.038605 0.025481 0.020838 +In 8.75814 2.94837 0.0121 0.025481 0.020838 -0.038605 +In 8.75814 0.0121 2.94837 0.025481 -0.038605 0.020838 +In 2.93145 8.73773 5.84712 -0.010809 0.009056 0.006995 +In 2.93145 5.84712 8.73773 -0.010809 0.006995 0.009056 +In 8.73773 2.93145 5.84712 0.009056 -0.010809 0.006995 +In 5.84712 2.93145 8.73773 0.006995 -0.010809 0.009056 +In 8.73773 5.84712 2.93145 0.009056 0.006995 -0.010809 +In 5.84712 8.73773 2.93145 0.006995 0.009056 -0.010809 +In 2.92937 2.92937 -0.02748 -0.061996 -0.061996 0.058726 +In 2.92937 -0.02748 2.92937 -0.061996 0.058726 -0.061996 +In -0.02748 2.92937 2.92937 0.058726 -0.061996 -0.061996 +In 2.91727 2.91727 5.82088 -0.005269 -0.005269 0.04131 +In 2.91727 5.82088 2.91727 -0.005269 0.04131 -0.005269 +In 5.82088 2.91727 2.91727 0.04131 -0.005269 -0.005269 +P 9.05337 9.05337 9.05337 0.037452 0.037452 0.037452 +P 10.34651 10.34651 10.34651 0.090239 0.090239 0.090239 +P 10.32414 7.26378 7.26378 -0.086958 0.056465 0.056465 +P 7.26378 10.32414 7.26378 0.056465 -0.086958 0.056465 +P 7.26378 7.26378 10.32414 0.056465 0.056465 -0.086958 +P 1.49653 10.26296 7.28006 -0.046625 0.004169 0.022598 +P 1.49653 7.28006 10.26296 -0.046625 0.022598 0.004169 +P 10.26296 1.49653 7.28006 0.004169 -0.046625 0.022598 +P 10.26296 7.28006 1.49653 0.004169 0.022598 -0.046625 +P 7.28006 1.49653 10.26296 0.022598 -0.046625 0.004169 +P 7.28006 10.26296 1.49653 0.022598 0.004169 -0.046625 +P 10.25217 10.25217 4.37981 -0.032386 -0.032386 0.022475 +P 10.25217 4.37981 10.25217 -0.032386 0.022475 -0.032386 +P 4.37981 10.25217 10.25217 0.022475 -0.032386 -0.032386 +P 7.32426 7.32426 4.41927 0.007386 0.007386 -0.016167 +P 7.32426 4.41927 7.32426 0.007386 -0.016167 0.007386 +P 4.41927 7.32426 7.32426 -0.016167 0.007386 0.007386 +P 1.47374 1.47374 10.21142 -0.007138 -0.007138 -0.010661 +P 1.47374 10.21142 1.47374 -0.007138 -0.010661 -0.007138 +P 10.21142 1.47374 1.47374 -0.010661 -0.007138 -0.007138 +P 1.47518 7.27726 4.38358 -0.042189 0.026646 -0.014497 +P 1.47518 4.38358 7.27726 -0.042189 -0.014497 0.026646 +P 7.27726 1.47518 4.38358 0.026646 -0.042189 -0.014497 +P 4.38358 1.47518 7.27726 -0.014497 -0.042189 0.026646 +P 7.27726 4.38358 1.47518 0.026646 -0.014497 -0.042189 +P 4.38358 7.27726 1.47518 -0.014497 0.026646 -0.042189 +P 10.1949 4.35608 4.35608 0.02846 -0.026413 -0.026413 +P 4.35608 10.1949 4.35608 -0.026413 0.02846 -0.026413 +P 4.35608 4.35608 10.1949 -0.026413 -0.026413 0.02846 +P 1.45987 1.45987 4.35792 -0.009157 -0.009157 0.047966 +P 1.45987 4.35792 1.45987 -0.009157 0.047966 -0.009157 +P 4.35792 1.45987 1.45987 0.047966 -0.009157 -0.009157 +P 4.38278 4.38278 4.38278 0.012299 0.012299 0.012299 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.7660341 stress="-2.24761 0.94979 0.94979 0.94979 -2.24761 0.94979 0.94979 0.94979 -2.24761" pbc="T T T" +In 0.09143 8.75523 8.75523 -0.081177 0.055629 0.055629 +In 8.75523 0.09143 8.75523 0.055629 -0.081177 0.055629 +In 8.75523 8.75523 0.09143 0.055629 0.055629 -0.081177 +In 8.8129 8.8129 5.90239 -0.052823 -0.052823 0.002705 +In 8.8129 5.90239 8.8129 -0.052823 0.002705 -0.052823 +In 5.90239 8.8129 8.8129 0.002705 -0.052823 -0.052823 +In 0.13036 0.13036 0.13036 0.060411 0.060411 0.060411 +In 0.00829 0.00829 5.83011 -0.046165 -0.046165 0.009081 +In 0.00829 5.83011 0.00829 -0.046165 0.009081 -0.046165 +In 5.83011 0.00829 0.00829 0.009081 -0.046165 -0.046165 +In 0.00634 5.7577 5.7577 -0.000512 -0.029306 -0.029306 +In 5.7577 0.00634 5.7577 -0.029306 -0.000512 -0.029306 +In 5.7577 5.7577 0.00634 -0.029306 -0.029306 -0.000512 +In 5.84403 5.84403 5.84403 0.032755 0.032755 0.032755 +In 2.95127 0.00723 8.75887 -0.005583 -0.058426 0.011714 +In 2.95127 8.75887 0.00723 -0.005583 0.011714 -0.058426 +In 0.00723 2.95127 8.75887 -0.058426 -0.005583 0.011714 +In 0.00723 8.75887 2.95127 -0.058426 0.011714 -0.005583 +In 8.75887 2.95127 0.00723 0.011714 -0.005583 -0.058426 +In 8.75887 0.00723 2.95127 0.011714 -0.058426 -0.005583 +In 2.93167 8.73228 5.85535 -0.016387 0.021994 -0.001909 +In 2.93167 5.85535 8.73228 -0.016387 -0.001909 0.021994 +In 8.73228 2.93167 5.85535 0.021994 -0.016387 -0.001909 +In 5.85535 2.93167 8.73228 -0.001909 -0.016387 0.021994 +In 8.73228 5.85535 2.93167 0.021994 -0.001909 -0.016387 +In 5.85535 8.73228 2.93167 -0.001909 0.021994 -0.016387 +In 2.92504 2.92504 -0.02633 -0.017406 -0.017406 0.017371 +In 2.92504 -0.02633 2.92504 -0.017406 0.017371 -0.017406 +In -0.02633 2.92504 2.92504 0.017371 -0.017406 -0.017406 +In 2.91443 2.91443 5.8197 0.025836 0.025836 0.043567 +In 2.91443 5.8197 2.91443 0.025836 0.043567 0.025836 +In 5.8197 2.91443 2.91443 0.043567 0.025836 0.025836 +P 9.08355 9.08355 9.08355 0.066731 0.066731 0.066731 +P 10.3849 10.3849 10.3849 -0.023567 -0.023567 -0.023567 +P 10.3434 7.23521 7.23521 -0.163981 0.128683 0.128683 +P 7.23521 10.3434 7.23521 0.128683 -0.163981 0.128683 +P 7.23521 7.23521 10.3434 0.128683 0.128683 -0.163981 +P 1.49008 10.26108 7.28114 -0.04644 -0.013856 0.055871 +P 1.49008 7.28114 10.26108 -0.04644 0.055871 -0.013856 +P 10.26108 1.49008 7.28114 -0.013856 -0.04644 0.055871 +P 10.26108 7.28114 1.49008 -0.013856 0.055871 -0.04644 +P 7.28114 1.49008 10.26108 0.055871 -0.04644 -0.013856 +P 7.28114 10.26108 1.49008 0.055871 -0.013856 -0.04644 +P 10.24579 10.24579 4.38755 0.025025 0.025025 -0.015834 +P 10.24579 4.38755 10.24579 0.025025 -0.015834 0.025025 +P 4.38755 10.24579 10.24579 -0.015834 0.025025 0.025025 +P 7.32922 7.32922 4.43035 0.021784 0.021784 -0.031944 +P 7.32922 4.43035 7.32922 0.021784 -0.031944 0.021784 +P 4.43035 7.32922 7.32922 -0.031944 0.021784 0.021784 +P 1.47707 1.47707 10.20571 -0.013176 -0.013176 0.016556 +P 1.47707 10.20571 1.47707 -0.013176 0.016556 -0.013176 +P 10.20571 1.47707 1.47707 0.016556 -0.013176 -0.013176 +P 1.47547 7.27746 4.37952 -0.02135 0.03465 -0.001009 +P 1.47547 4.37952 7.27746 -0.02135 -0.001009 0.03465 +P 7.27746 1.47547 4.37952 0.03465 -0.02135 -0.001009 +P 4.37952 1.47547 7.27746 -0.001009 -0.02135 0.03465 +P 7.27746 4.37952 1.47547 0.03465 -0.001009 -0.02135 +P 4.37952 7.27746 1.47547 -0.001009 0.03465 -0.02135 +P 10.18519 4.35168 4.35168 0.06917 -0.051975 -0.051975 +P 4.35168 10.18519 4.35168 -0.051975 0.06917 -0.051975 +P 4.35168 4.35168 10.18519 -0.051975 -0.051975 0.06917 +P 1.4585 1.4585 4.36046 0.005985 0.005985 -0.012747 +P 1.4585 4.36046 1.4585 0.005985 -0.012747 0.005985 +P 4.36046 1.4585 1.4585 -0.012747 0.005985 0.005985 +P 4.38514 4.38514 4.38514 -0.011305 -0.011305 -0.011305 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.77000325 stress="-2.0116 0.82787 0.82787 0.82787 -2.0116 0.82787 0.82787 0.82787 -2.0116" pbc="T T T" +In 0.1046 8.75714 8.75714 -0.108092 0.060153 0.060153 +In 8.75714 0.1046 8.75714 0.060153 -0.108092 0.060153 +In 8.75714 8.75714 0.1046 0.060153 0.060153 -0.108092 +In 8.80858 8.80858 5.89036 -0.017945 -0.017945 -0.009203 +In 8.80858 5.89036 8.80858 -0.017945 -0.009203 -0.017945 +In 5.89036 8.80858 8.80858 -0.009203 -0.017945 -0.017945 +In 0.12121 0.12121 0.12121 0.024776 0.024776 0.024776 +In 0.00731 0.00731 5.83211 -0.026543 -0.026543 -0.006107 +In 0.00731 5.83211 0.00731 -0.026543 -0.006107 -0.026543 +In 5.83211 0.00731 0.00731 -0.006107 -0.026543 -0.026543 +In -0.00187 5.76867 5.76867 0.011199 -0.014844 -0.014844 +In 5.76867 -0.00187 5.76867 -0.014844 0.011199 -0.014844 +In 5.76867 5.76867 -0.00187 -0.014844 -0.014844 0.011199 +In 5.84243 5.84243 5.84243 0.036127 0.036127 0.036127 +In 2.94961 0.01001 8.75846 0.009444 -0.047152 0.019651 +In 2.94961 8.75846 0.01001 0.009444 0.019651 -0.047152 +In 0.01001 2.94961 8.75846 -0.047152 0.009444 0.019651 +In 0.01001 8.75846 2.94961 -0.047152 0.019651 0.009444 +In 8.75846 2.94961 0.01001 0.019651 0.009444 -0.047152 +In 8.75846 0.01001 2.94961 0.019651 -0.047152 0.009444 +In 2.93155 8.7354 5.85064 -0.013279 0.014652 0.003083 +In 2.93155 5.85064 8.7354 -0.013279 0.003083 0.014652 +In 8.7354 2.93155 5.85064 0.014652 -0.013279 0.003083 +In 5.85064 2.93155 8.7354 0.003083 -0.013279 0.014652 +In 8.7354 5.85064 2.93155 0.014652 0.003083 -0.013279 +In 5.85064 8.7354 2.93155 0.003083 0.014652 -0.013279 +In 2.92752 2.92752 -0.02699 -0.042916 -0.042916 0.040464 +In 2.92752 -0.02699 2.92752 -0.042916 0.040464 -0.042916 +In -0.02699 2.92752 2.92752 0.040464 -0.042916 -0.042916 +In 2.91606 2.91606 5.82038 0.007997 0.007997 0.042428 +In 2.91606 5.82038 2.91606 0.007997 0.042428 0.007997 +In 5.82038 2.91606 2.91606 0.042428 0.007997 0.007997 +P 9.06629 9.06629 9.06629 0.051619 0.051619 0.051619 +P 10.36294 10.36294 10.36294 0.04868 0.04868 0.04868 +P 10.33239 7.25155 7.25155 -0.114924 0.081726 0.081726 +P 7.25155 10.33239 7.25155 0.081726 -0.114924 0.081726 +P 7.25155 7.25155 10.33239 0.081726 0.081726 -0.114924 +P 1.49377 10.26215 7.28052 -0.046611 -0.003623 0.036803 +P 1.49377 7.28052 10.26215 -0.046611 0.036803 -0.003623 +P 10.26215 1.49377 7.28052 -0.003623 -0.046611 0.036803 +P 10.26215 7.28052 1.49377 -0.003623 0.036803 -0.046611 +P 7.28052 1.49377 10.26215 0.036803 -0.046611 -0.003623 +P 7.28052 10.26215 1.49377 0.036803 -0.003623 -0.046611 +P 10.24944 10.24944 4.38312 -0.00798 -0.00798 0.00625 +P 10.24944 4.38312 10.24944 -0.00798 0.00625 -0.00798 +P 4.38312 10.24944 10.24944 0.00625 -0.00798 -0.00798 +P 7.32638 7.32638 4.42402 0.013717 0.013717 -0.022703 +P 7.32638 4.42402 7.32638 0.013717 -0.022703 0.013717 +P 4.42402 7.32638 7.32638 -0.022703 0.013717 0.013717 +P 1.47517 1.47517 10.20897 -0.009646 -0.009646 0.001044 +P 1.47517 10.20897 1.47517 -0.009646 0.001044 -0.009646 +P 10.20897 1.47517 1.47517 0.001044 -0.009646 -0.009646 +P 1.4753 7.27735 4.38184 -0.033054 0.029865 -0.008901 +P 1.4753 4.38184 7.27735 -0.033054 -0.008901 0.029865 +P 7.27735 1.4753 4.38184 0.029865 -0.033054 -0.008901 +P 4.38184 1.4753 7.27735 -0.008901 -0.033054 0.029865 +P 7.27735 4.38184 1.4753 0.029865 -0.008901 -0.033054 +P 4.38184 7.27735 1.4753 -0.008901 0.029865 -0.033054 +P 10.19075 4.3542 4.3542 0.046076 -0.03788 -0.03788 +P 4.3542 10.19075 4.3542 -0.03788 0.046076 -0.03788 +P 4.3542 4.3542 10.19075 -0.03788 -0.03788 0.046076 +P 1.45928 1.45928 4.35901 -0.002645 -0.002645 0.02207 +P 1.45928 4.35901 1.45928 -0.002645 0.02207 -0.002645 +P 4.35901 1.45928 1.45928 0.02207 -0.002645 -0.002645 +P 4.38379 4.38379 4.38379 0.002157 0.002157 0.002157 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.77619283 stress="-2.01445 0.87517 0.87517 0.87517 -2.01445 0.87517 0.87517 0.87517 -2.01445" pbc="T T T" +In 0.10104 8.7585 8.7585 -0.088743 0.055724 0.055724 +In 8.7585 0.10104 8.7585 0.055724 -0.088743 0.055724 +In 8.7585 8.7585 0.10104 0.055724 0.055724 -0.088743 +In 8.80842 8.80842 5.89095 -0.020225 -0.020225 -0.015083 +In 8.80842 5.89095 8.80842 -0.020225 -0.015083 -0.020225 +In 5.89095 8.80842 8.80842 -0.015083 -0.020225 -0.020225 +In 0.12244 0.12244 0.12244 0.028606 0.028606 0.028606 +In 0.00672 0.00672 5.83182 -0.022377 -0.022377 -0.001795 +In 0.00672 5.83182 0.00672 -0.022377 -0.001795 -0.022377 +In 5.83182 0.00672 0.00672 -0.001795 -0.022377 -0.022377 +In -0.00104 5.76756 5.76756 -0.007134 -0.000339 -0.000339 +In 5.76756 -0.00104 5.76756 -0.000339 -0.007134 -0.000339 +In 5.76756 5.76756 -0.00104 -0.000339 -0.000339 -0.007134 +In 5.84344 5.84344 5.84344 0.030611 0.030611 0.030611 +In 2.94996 0.00866 8.75897 0.001149 -0.042022 0.01729 +In 2.94996 8.75897 0.00866 0.001149 0.01729 -0.042022 +In 0.00866 2.94996 8.75897 -0.042022 0.001149 0.01729 +In 0.00866 8.75897 2.94996 -0.042022 0.01729 0.001149 +In 8.75897 2.94996 0.00866 0.01729 0.001149 -0.042022 +In 8.75897 0.00866 2.94996 0.01729 -0.042022 0.001149 +In 2.93123 8.73555 5.85104 -0.015174 0.019381 0.001485 +In 2.93123 5.85104 8.73555 -0.015174 0.001485 0.019381 +In 8.73555 2.93123 5.85104 0.019381 -0.015174 0.001485 +In 5.85104 2.93123 8.73555 0.001485 -0.015174 0.019381 +In 8.73555 5.85104 2.93123 0.019381 0.001485 -0.015174 +In 5.85104 8.73555 2.93123 0.001485 0.019381 -0.015174 +In 2.92629 2.92629 -0.02594 -0.038254 -0.038254 0.037124 +In 2.92629 -0.02594 2.92629 -0.038254 0.037124 -0.038254 +In -0.02594 2.92629 2.92629 0.037124 -0.038254 -0.038254 +In 2.91615 2.91615 5.82138 0.007973 0.007973 0.03914 +In 2.91615 5.82138 2.91615 0.007973 0.03914 0.007973 +In 5.82138 2.91615 2.91615 0.03914 0.007973 0.007973 +P 9.06873 9.06873 9.06873 0.044826 0.044826 0.044826 +P 10.36563 10.36563 10.36563 0.049722 0.049722 0.049722 +P 10.33028 7.25247 7.25247 -0.08828 0.060911 0.060911 +P 7.25247 10.33028 7.25247 0.060911 -0.08828 0.060911 +P 7.25247 7.25247 10.33028 0.060911 0.060911 -0.08828 +P 1.49237 10.26199 7.28147 -0.043664 -0.007641 0.034676 +P 1.49237 7.28147 10.26199 -0.043664 0.034676 -0.007641 +P 10.26199 1.49237 7.28147 -0.007641 -0.043664 0.034676 +P 10.26199 7.28147 1.49237 -0.007641 0.034676 -0.043664 +P 7.28147 1.49237 10.26199 0.034676 -0.043664 -0.007641 +P 7.28147 10.26199 1.49237 0.034676 -0.007641 -0.043664 +P 10.24899 10.24899 4.38358 -0.00819 -0.00819 0.008064 +P 10.24899 4.38358 10.24899 -0.00819 0.008064 -0.00819 +P 4.38358 10.24899 10.24899 0.008064 -0.00819 -0.00819 +P 7.32691 7.32691 4.42388 0.011236 0.011236 -0.023156 +P 7.32691 4.42388 7.32691 0.011236 -0.023156 0.011236 +P 4.42388 7.32691 7.32691 -0.023156 0.011236 0.011236 +P 1.47506 1.47506 10.20878 -0.008686 -0.008686 -0.002141 +P 1.47506 10.20878 1.47506 -0.008686 -0.002141 -0.008686 +P 10.20878 1.47506 1.47506 -0.002141 -0.008686 -0.008686 +P 1.47449 7.27809 4.38146 -0.028878 0.028659 -0.005825 +P 1.47449 4.38146 7.27809 -0.028878 -0.005825 0.028659 +P 7.27809 1.47449 4.38146 0.028659 -0.028878 -0.005825 +P 4.38146 1.47449 7.27809 -0.005825 -0.028878 0.028659 +P 7.27809 4.38146 1.47449 0.028659 -0.005825 -0.028878 +P 4.38146 7.27809 1.47449 -0.005825 0.028659 -0.028878 +P 10.19151 4.35309 4.35309 0.040479 -0.035509 -0.035509 +P 4.35309 10.19151 4.35309 -0.035509 0.040479 -0.035509 +P 4.35309 4.35309 10.19151 -0.035509 -0.035509 0.040479 +P 1.45916 1.45916 4.35965 -0.00134 -0.00134 0.021532 +P 1.45916 4.35965 1.45916 -0.00134 0.021532 -0.00134 +P 4.35965 1.45916 1.45916 0.021532 -0.00134 -0.00134 +P 4.38394 4.38394 4.38394 0.005507 0.005507 0.005507 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68603271 stress="1.23072 -0.01926 -0.01926 -0.01926 1.23072 -0.01926 -0.01926 -0.01926 1.23072" pbc="T T T" +In 0.15473 8.78027 8.78027 0.005099 0.008041 0.008041 +In 8.78027 0.15473 8.78027 0.008041 0.005099 0.008041 +In 8.78027 8.78027 0.15473 0.008041 0.008041 0.005099 +In 8.77992 8.77992 5.7082 0.022751 0.022751 -0.014864 +In 8.77992 5.7082 8.77992 0.022751 -0.014864 0.022751 +In 5.7082 8.77992 8.77992 -0.014864 0.022751 0.022751 +In 11.69615 11.69615 11.69615 -0.033865 -0.033865 -0.033865 +In 0.01151 0.01151 5.85228 -0.00858 -0.00858 -0.018638 +In 0.01151 5.85228 0.01151 -0.00858 -0.018638 -0.00858 +In 5.85228 0.01151 0.01151 -0.018638 -0.00858 -0.00858 +In 11.69618 5.86884 5.86884 -0.035685 0.02851 0.02851 +In 5.86884 11.69618 5.86884 0.02851 -0.035685 0.02851 +In 5.86884 5.86884 11.69618 0.02851 0.02851 -0.035685 +In 5.84482 5.84482 5.84482 -0.000461 -0.000461 -0.000461 +In 2.93275 0.03924 8.77989 -0.002974 -0.005298 0.026037 +In 2.93275 8.77989 0.03924 -0.002974 0.026037 -0.005298 +In 0.03924 2.93275 8.77989 -0.005298 -0.002974 0.026037 +In 0.03924 8.77989 2.93275 -0.005298 0.026037 -0.002974 +In 8.77989 2.93275 0.03924 0.026037 -0.002974 -0.005298 +In 8.77989 0.03924 2.93275 0.026037 -0.005298 -0.002974 +In 2.93264 8.77978 5.8185 -0.010299 0.016382 -0.010253 +In 2.93264 5.8185 8.77978 -0.010299 -0.010253 0.016382 +In 8.77978 2.93264 5.8185 0.016382 -0.010299 -0.010253 +In 5.8185 2.93264 8.77978 -0.010253 -0.010299 0.016382 +In 8.77978 5.8185 2.93264 0.016382 -0.010253 -0.010299 +In 5.8185 8.77978 2.93264 -0.010253 0.016382 -0.010299 +In 2.92696 2.92696 0.00209 -0.004585 -0.004585 0.016657 +In 2.92696 0.00209 2.92696 -0.004585 0.016657 -0.004585 +In 0.00209 2.92696 2.92696 0.016657 -0.004585 -0.004585 +In 2.92811 2.92811 5.85239 -0.009757 -0.009757 -0.019311 +In 2.92811 5.85239 2.92811 -0.009757 -0.019311 -0.009757 +In 5.85239 2.92811 2.92811 -0.019311 -0.009757 -0.009757 +P 8.78416 8.78416 8.78416 0.024108 0.024108 0.024108 +P 10.16323 10.16323 10.16323 -0.013887 -0.013887 -0.013887 +P 10.16646 7.39769 7.39769 0.000123 0.009647 0.009647 +P 7.39769 10.16646 7.39769 0.009647 0.000123 0.009647 +P 7.39769 7.39769 10.16646 0.009647 0.009647 0.000123 +P 1.51233 10.27616 7.28756 -0.007969 -0.015059 0.00973 +P 1.51233 7.28756 10.27616 -0.007969 0.00973 -0.015059 +P 10.27616 1.51233 7.28756 -0.015059 -0.007969 0.00973 +P 10.27616 7.28756 1.51233 -0.015059 0.00973 -0.007969 +P 7.28756 1.51233 10.27616 0.00973 -0.007969 -0.015059 +P 7.28756 10.27616 1.51233 0.00973 -0.015059 -0.007969 +P 10.27652 10.27652 4.35389 -0.009683 -0.009683 -0.002574 +P 10.27652 4.35389 10.27652 -0.009683 -0.002574 -0.009683 +P 4.35389 10.27652 10.27652 -0.002574 -0.009683 -0.009683 +P 7.28742 7.28742 4.35278 0.002474 0.002474 -0.009308 +P 7.28742 4.35278 7.28742 0.002474 -0.009308 0.002474 +P 4.35278 7.28742 7.28742 -0.009308 0.002474 0.002474 +P 1.46326 1.46326 10.25544 -0.003324 -0.003324 -0.013552 +P 1.46326 10.25544 1.46326 -0.003324 -0.013552 -0.003324 +P 10.25544 1.46326 1.46326 -0.013552 -0.003324 -0.003324 +P 1.46605 7.30495 4.3942 0.003723 0.004523 0.003173 +P 1.46605 4.3942 7.30495 0.003723 0.003173 0.004523 +P 7.30495 1.46605 4.3942 0.004523 0.003723 0.003173 +P 4.3942 1.46605 7.30495 0.003173 0.003723 0.004523 +P 7.30495 4.3942 1.46605 0.004523 0.003173 0.003723 +P 4.3942 7.30495 1.46605 0.003173 0.004523 0.003723 +P 10.26036 4.39197 4.39197 -0.020563 0.007885 0.007885 +P 4.39197 10.26036 4.39197 0.007885 -0.020563 0.007885 +P 4.39197 4.39197 10.26036 0.007885 0.007885 -0.020563 +P 1.46791 1.46791 4.38612 0.006994 0.006994 0.009795 +P 1.46791 4.38612 1.46791 0.006994 0.009795 0.006994 +P 4.38612 1.46791 1.46791 0.009795 0.006994 0.006994 +P 4.38615 4.38615 4.38615 0.002744 0.002744 0.002744 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.78899038 stress="-2.03208 1.01445 1.01445 1.01445 -2.03208 1.01445 1.01445 1.01445 -2.03208" pbc="T T T" +In 0.09034 8.76258 8.76258 -0.029083 0.041896 0.041896 +In 8.76258 0.09034 8.76258 0.041896 -0.029083 0.041896 +In 8.76258 8.76258 0.09034 0.041896 0.041896 -0.029083 +In 8.80797 8.80797 5.8927 -0.027084 -0.027084 -0.032905 +In 8.80797 5.8927 8.80797 -0.027084 -0.032905 -0.027084 +In 5.8927 8.80797 8.80797 -0.032905 -0.027084 -0.027084 +In 0.12614 0.12614 0.12614 0.040705 0.040705 0.040705 +In 0.00495 0.00495 5.83096 -0.009827 -0.009827 0.011174 +In 0.00495 5.83096 0.00495 -0.009827 0.011174 -0.009827 +In 5.83096 0.00495 0.00495 0.011174 -0.009827 -0.009827 +In 0.00145 5.76424 5.76424 -0.060656 0.041786 0.041786 +In 5.76424 0.00145 5.76424 0.041786 -0.060656 0.041786 +In 5.76424 5.76424 0.00145 0.041786 0.041786 -0.060656 +In 5.84644 5.84644 5.84644 0.014213 0.014213 0.014213 +In 2.951 0.00459 8.76052 -0.023806 -0.026645 0.009992 +In 2.951 8.76052 0.00459 -0.023806 0.009992 -0.026645 +In 0.00459 2.951 8.76052 -0.026645 -0.023806 0.009992 +In 0.00459 8.76052 2.951 -0.026645 0.009992 -0.023806 +In 8.76052 2.951 0.00459 0.009992 -0.023806 -0.026645 +In 8.76052 0.00459 2.951 0.009992 -0.026645 -0.023806 +In 2.93027 8.73601 5.85222 -0.020863 0.033519 -0.003251 +In 2.93027 5.85222 8.73601 -0.020863 -0.003251 0.033519 +In 8.73601 2.93027 5.85222 0.033519 -0.020863 -0.003251 +In 5.85222 2.93027 8.73601 -0.003251 -0.020863 0.033519 +In 8.73601 5.85222 2.93027 0.033519 -0.003251 -0.020863 +In 5.85222 8.73601 2.93027 -0.003251 0.033519 -0.020863 +In 2.9226 2.9226 -0.0228 -0.024181 -0.024181 0.027194 +In 2.9226 -0.0228 2.9226 -0.024181 0.027194 -0.024181 +In -0.0228 2.9226 2.9226 0.027194 -0.024181 -0.024181 +In 2.91641 2.91641 5.82439 0.007873 0.007873 0.029302 +In 2.91641 5.82439 2.91641 0.007873 0.029302 0.007873 +In 5.82439 2.91641 2.91641 0.029302 0.007873 0.007873 +P 9.07606 9.07606 9.07606 0.023414 0.023414 0.023414 +P 10.37369 10.37369 10.37369 0.052265 0.052265 0.052265 +P 10.32398 7.25523 7.25523 -0.009082 -0.000445 -0.000445 +P 7.25523 10.32398 7.25523 -0.000445 -0.009082 -0.000445 +P 7.25523 7.25523 10.32398 -0.000445 -0.000445 -0.009082 +P 1.48816 10.26151 7.28433 -0.034836 -0.019597 0.028378 +P 1.48816 7.28433 10.26151 -0.034836 0.028378 -0.019597 +P 10.26151 1.48816 7.28433 -0.019597 -0.034836 0.028378 +P 10.26151 7.28433 1.48816 -0.019597 0.028378 -0.034836 +P 7.28433 1.48816 10.26151 0.028378 -0.034836 -0.019597 +P 7.28433 10.26151 1.48816 0.028378 -0.019597 -0.034836 +P 10.24766 10.24766 4.38494 -0.00884 -0.00884 0.013711 +P 10.24766 4.38494 10.24766 -0.00884 0.013711 -0.00884 +P 4.38494 10.24766 10.24766 0.013711 -0.00884 -0.00884 +P 7.32851 7.32851 4.42348 0.003797 0.003797 -0.024447 +P 7.32851 4.42348 7.32851 0.003797 -0.024447 0.003797 +P 4.42348 7.32851 7.32851 -0.024447 0.003797 0.003797 +P 1.47473 1.47473 10.20819 -0.005759 -0.005759 -0.011613 +P 1.47473 10.20819 1.47473 -0.005759 -0.011613 -0.005759 +P 10.20819 1.47473 1.47473 -0.011613 -0.005759 -0.005759 +P 1.47207 7.28033 4.38033 -0.01636 0.024947 0.003427 +P 1.47207 4.38033 7.28033 -0.01636 0.003427 0.024947 +P 7.28033 1.47207 4.38033 0.024947 -0.01636 0.003427 +P 4.38033 1.47207 7.28033 0.003427 -0.01636 0.024947 +P 7.28033 4.38033 1.47207 0.024947 0.003427 -0.01636 +P 4.38033 7.28033 1.47207 0.003427 0.024947 -0.01636 +P 10.19381 4.34976 4.34976 0.023727 -0.028231 -0.028231 +P 4.34976 10.19381 4.34976 -0.028231 0.023727 -0.028231 +P 4.34976 4.34976 10.19381 -0.028231 -0.028231 0.023727 +P 1.45881 1.45881 4.36159 0.002529 0.002529 0.019842 +P 1.45881 4.36159 1.45881 0.002529 0.019842 0.002529 +P 4.36159 1.45881 1.45881 0.019842 0.002529 0.002529 +P 4.38437 4.38437 4.38437 0.015406 0.015406 0.015406 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.78854901 stress="-1.99781 1.27597 1.27597 1.27597 -1.99781 1.27597 1.27597 1.27597 -1.99781" pbc="T T T" +In 0.06895 8.77074 8.77074 0.099978 0.011074 0.011074 +In 8.77074 0.06895 8.77074 0.011074 0.099978 0.011074 +In 8.77074 8.77074 0.06895 0.011074 0.011074 0.099978 +In 8.80705 8.80705 5.8962 -0.040858 -0.040858 -0.069321 +In 8.80705 5.8962 8.80705 -0.040858 -0.069321 -0.040858 +In 5.8962 8.80705 8.80705 -0.069321 -0.040858 -0.040858 +In 0.13352 0.13352 0.13352 0.068085 0.068085 0.068085 +In 0.0014 0.0014 5.82925 0.015475 0.015475 0.037285 +In 0.0014 5.82925 0.0014 0.015475 0.037285 0.015475 +In 5.82925 0.0014 0.0014 0.037285 0.015475 0.015475 +In 0.00645 5.75759 5.75759 -0.160947 0.120075 0.120075 +In 5.75759 0.00645 5.75759 0.120075 -0.160947 0.120075 +In 5.75759 5.75759 0.00645 0.120075 0.120075 -0.160947 +In 5.85246 5.85246 5.85246 -0.017403 -0.017403 -0.017403 +In 2.95307 -0.00354 8.7636 -0.073994 0.004052 -0.005465 +In 2.95307 8.7636 -0.00354 -0.073994 -0.005465 0.004052 +In -0.00354 2.95307 8.7636 0.004052 -0.073994 -0.005465 +In -0.00354 8.7636 2.95307 0.004052 -0.005465 -0.073994 +In 8.7636 2.95307 -0.00354 -0.005465 -0.073994 0.004052 +In 8.7636 -0.00354 2.95307 -0.005465 0.004052 -0.073994 +In 2.92834 8.73692 5.85458 -0.032485 0.061491 -0.012739 +In 2.92834 5.85458 8.73692 -0.032485 -0.012739 0.061491 +In 8.73692 2.92834 5.85458 0.061491 -0.032485 -0.012739 +In 5.85458 2.92834 8.73692 -0.012739 -0.032485 0.061491 +In 8.73692 5.85458 2.92834 0.061491 -0.012739 -0.032485 +In 5.85458 8.73692 2.92834 -0.012739 0.061491 -0.032485 +In 2.91522 2.91522 -0.01653 0.004372 0.004372 0.007874 +In 2.91522 -0.01653 2.91522 0.004372 0.007874 0.004372 +In -0.01653 2.91522 2.91522 0.007874 0.004372 0.004372 +In 2.91694 2.91694 5.83042 0.007595 0.007595 0.009739 +In 2.91694 5.83042 2.91694 0.007595 0.009739 0.007595 +In 5.83042 2.91694 2.91694 0.009739 0.007595 0.007595 +P 9.09072 9.09072 9.09072 -0.024398 -0.024398 -0.024398 +P 10.38982 10.38982 10.38982 0.053801 0.053801 0.053801 +P 10.31137 7.26075 7.26075 0.146141 -0.118583 -0.118583 +P 7.26075 10.31137 7.26075 -0.118583 0.146141 -0.118583 +P 7.26075 7.26075 10.31137 -0.118583 -0.118583 0.146141 +P 1.47974 10.26053 7.29005 -0.017264 -0.043131 0.016232 +P 1.47974 7.29005 10.26053 -0.017264 0.016232 -0.043131 +P 10.26053 1.47974 7.29005 -0.043131 -0.017264 0.016232 +P 10.26053 7.29005 1.47974 -0.043131 0.016232 -0.017264 +P 7.29005 1.47974 10.26053 0.016232 -0.017264 -0.043131 +P 7.29005 10.26053 1.47974 0.016232 -0.043131 -0.017264 +P 10.245 10.245 4.38766 -0.010245 -0.010245 0.025848 +P 10.245 4.38766 10.245 -0.010245 0.025848 -0.010245 +P 4.38766 10.245 10.245 0.025848 -0.010245 -0.010245 +P 7.3317 7.3317 4.42267 -0.011018 -0.011018 -0.026608 +P 7.3317 4.42267 7.3317 -0.011018 -0.026608 -0.011018 +P 4.42267 7.3317 7.3317 -0.026608 -0.011018 -0.011018 +P 1.47407 1.47407 10.20703 0.000166 0.000166 -0.030529 +P 1.47407 10.20703 1.47407 0.000166 -0.030529 0.000166 +P 10.20703 1.47407 1.47407 -0.030529 0.000166 0.000166 +P 1.46723 7.28481 4.37807 0.008669 0.01725 0.021979 +P 1.46723 4.37807 7.28481 0.008669 0.021979 0.01725 +P 7.28481 1.46723 4.37807 0.01725 0.008669 0.021979 +P 4.37807 1.46723 7.28481 0.021979 0.008669 0.01725 +P 7.28481 4.37807 1.46723 0.01725 0.021979 0.008669 +P 4.37807 7.28481 1.46723 0.021979 0.01725 0.008669 +P 10.19841 4.34312 4.34312 -0.00978 -0.012992 -0.012992 +P 4.34312 10.19841 4.34312 -0.012992 -0.00978 -0.012992 +P 4.34312 4.34312 10.19841 -0.012992 -0.012992 -0.00978 +P 1.4581 1.4581 4.36545 0.010088 0.010088 0.016178 +P 1.4581 4.36545 1.4581 0.010088 0.016178 0.010088 +P 4.36545 1.4581 1.4581 0.016178 0.010088 0.010088 +P 4.38524 4.38524 4.38524 0.034574 0.034574 0.034574 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.79314558 stress="-2.02338 1.13815 1.13815 1.13815 -2.02338 1.13815 1.13815 1.13815 -2.02338" pbc="T T T" +In 0.08046 8.76635 8.76635 0.028213 0.028249 0.028249 +In 8.76635 0.08046 8.76635 0.028249 0.028213 0.028249 +In 8.76635 8.76635 0.08046 0.028249 0.028249 0.028213 +In 8.80755 8.80755 5.89432 -0.033479 -0.033479 -0.04944 +In 8.80755 5.89432 8.80755 -0.033479 -0.04944 -0.033479 +In 5.89432 8.80755 8.80755 -0.04944 -0.033479 -0.033479 +In 0.12955 0.12955 0.12955 0.05288 0.05288 0.05288 +In 0.00331 0.00331 5.83017 0.001813 0.001813 0.023226 +In 0.00331 5.83017 0.00331 0.001813 0.023226 0.001813 +In 5.83017 0.00331 0.00331 0.023226 0.001813 0.001813 +In 0.00376 5.76117 5.76117 -0.107985 0.078785 0.078785 +In 5.76117 0.00376 5.76117 0.078785 -0.107985 0.078785 +In 5.76117 5.76117 0.00376 0.078785 0.078785 -0.107985 +In 5.84922 5.84922 5.84922 -0.00045 -0.00045 -0.00045 +In 2.95196 0.00083 8.76194 -0.046897 -0.0126 0.003038 +In 2.95196 8.76194 0.00083 -0.046897 0.003038 -0.0126 +In 0.00083 2.95196 8.76194 -0.0126 -0.046897 0.003038 +In 0.00083 8.76194 2.95196 -0.0126 0.003038 -0.046897 +In 8.76194 2.95196 0.00083 0.003038 -0.046897 -0.0126 +In 8.76194 0.00083 2.95196 0.003038 -0.0126 -0.046897 +In 2.92938 8.73643 5.85331 -0.026239 0.046516 -0.007575 +In 2.92938 5.85331 8.73643 -0.026239 -0.007575 0.046516 +In 8.73643 2.92938 5.85331 0.046516 -0.026239 -0.007575 +In 5.85331 2.92938 8.73643 -0.007575 -0.026239 0.046516 +In 8.73643 5.85331 2.92938 0.046516 -0.007575 -0.026239 +In 5.85331 8.73643 2.92938 -0.007575 0.046516 -0.026239 +In 2.91919 2.91919 -0.0199 -0.011141 -0.011141 0.018249 +In 2.91919 -0.0199 2.91919 -0.011141 0.018249 -0.011141 +In -0.0199 2.91919 2.91919 0.018249 -0.011141 -0.011141 +In 2.91666 2.91666 5.82718 0.007764 0.007764 0.020343 +In 2.91666 5.82718 2.91666 0.007764 0.020343 0.007764 +In 5.82718 2.91666 2.91666 0.020343 0.007764 0.007764 +P 9.08284 9.08284 9.08284 0.002231 0.002231 0.002231 +P 10.38114 10.38114 10.38114 0.053659 0.053659 0.053659 +P 10.31815 7.25778 7.25778 0.063123 -0.055738 -0.055738 +P 7.25778 10.31815 7.25778 -0.055738 0.063123 -0.055738 +P 7.25778 7.25778 10.31815 -0.055738 -0.055738 0.063123 +P 1.48427 10.26106 7.28697 -0.026706 -0.030514 0.022706 +P 1.48427 7.28697 10.26106 -0.026706 0.022706 -0.030514 +P 10.26106 1.48427 7.28697 -0.030514 -0.026706 0.022706 +P 10.26106 7.28697 1.48427 -0.030514 0.022706 -0.026706 +P 7.28697 1.48427 10.26106 0.022706 -0.026706 -0.030514 +P 7.28697 10.26106 1.48427 0.022706 -0.030514 -0.026706 +P 10.24643 10.24643 4.38619 -0.009465 -0.009465 0.019183 +P 10.24643 4.38619 10.24643 -0.009465 0.019183 -0.009465 +P 4.38619 10.24643 10.24643 0.019183 -0.009465 -0.009465 +P 7.32998 7.32998 4.42311 -0.003038 -0.003038 -0.025506 +P 7.32998 4.42311 7.32998 -0.003038 -0.025506 -0.003038 +P 4.42311 7.32998 7.32998 -0.025506 -0.003038 -0.003038 +P 1.47442 1.47442 10.20765 -0.00302 -0.00302 -0.020308 +P 1.47442 10.20765 1.47442 -0.00302 -0.020308 -0.00302 +P 10.20765 1.47442 1.47442 -0.020308 -0.00302 -0.00302 +P 1.46984 7.2824 4.37929 -0.004792 0.021448 0.012004 +P 1.46984 4.37929 7.2824 -0.004792 0.012004 0.021448 +P 7.2824 1.46984 4.37929 0.021448 -0.004792 0.012004 +P 4.37929 1.46984 7.2824 0.012004 -0.004792 0.021448 +P 7.2824 4.37929 1.46984 0.021448 0.012004 -0.004792 +P 4.37929 7.2824 1.46984 0.012004 0.021448 -0.004792 +P 10.19593 4.34669 4.34669 0.008265 -0.0213 -0.0213 +P 4.34669 10.19593 4.34669 -0.0213 0.008265 -0.0213 +P 4.34669 4.34669 10.19593 -0.0213 -0.0213 0.008265 +P 1.45848 1.45848 4.36337 0.006053 0.006053 0.018194 +P 1.45848 4.36337 1.45848 0.006053 0.018194 0.006053 +P 4.36337 1.45848 1.45848 0.018194 0.006053 0.006053 +P 4.38477 4.38477 4.38477 0.024376 0.024376 0.024376 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80088787 stress="-2.06921 1.18379 1.18379 1.18379 -2.06921 1.18379 1.18379 1.18379 -2.06921" pbc="T T T" +In 0.07685 8.76937 8.76937 0.020035 0.015117 0.015117 +In 8.76937 0.07685 8.76937 0.015117 0.020035 0.015117 +In 8.76937 8.76937 0.07685 0.015117 0.015117 0.020035 +In 8.80593 8.80593 5.89302 -0.031255 -0.031255 -0.034113 +In 8.80593 5.89302 8.80593 -0.031255 -0.034113 -0.031255 +In 5.89302 8.80593 8.80593 -0.034113 -0.031255 -0.031255 +In 0.13343 0.13343 0.13343 0.054371 0.054371 0.054371 +In 0.00259 0.00259 5.83077 0.003242 0.003242 0.023929 +In 0.00259 5.83077 0.00259 0.003242 0.023929 0.003242 +In 5.83077 0.00259 0.00259 0.023929 0.003242 0.003242 +In 0.00033 5.76299 5.76299 -0.082902 0.053127 0.053127 +In 5.76299 0.00033 5.76299 0.053127 -0.082902 0.053127 +In 5.76299 5.76299 0.00033 0.053127 0.053127 -0.082902 +In 5.85055 5.85055 5.85055 -0.001334 -0.001334 -0.001334 +In 2.95045 -0.00152 8.76276 -0.037683 -0.006971 -0.002101 +In 2.95045 8.76276 -0.00152 -0.037683 -0.002101 -0.006971 +In -0.00152 2.95045 8.76276 -0.006971 -0.037683 -0.002101 +In -0.00152 8.76276 2.95045 -0.006971 -0.002101 -0.037683 +In 8.76276 2.95045 -0.00152 -0.002101 -0.037683 -0.006971 +In 8.76276 -0.00152 2.95045 -0.002101 -0.006971 -0.037683 +In 2.92784 8.7386 5.85352 -0.020905 0.03943 -0.010562 +In 2.92784 5.85352 8.7386 -0.020905 -0.010562 0.03943 +In 8.7386 2.92784 5.85352 0.03943 -0.020905 -0.010562 +In 5.85352 2.92784 8.7386 -0.010562 -0.020905 0.03943 +In 8.7386 5.85352 2.92784 0.03943 -0.010562 -0.020905 +In 5.85352 8.7386 2.92784 -0.010562 0.03943 -0.020905 +In 2.91707 2.91707 -0.01773 -0.003059 -0.003059 0.010702 +In 2.91707 -0.01773 2.91707 -0.003059 0.010702 -0.003059 +In -0.01773 2.91707 2.91707 0.010702 -0.003059 -0.003059 +In 2.9171 2.9171 5.82939 0.012569 0.012569 0.0179 +In 2.9171 5.82939 2.9171 0.012569 0.0179 0.012569 +In 5.82939 2.9171 2.9171 0.0179 0.012569 0.012569 +P 9.08621 9.08621 9.08621 0.01182 0.01182 0.01182 +P 10.38701 10.38701 10.38701 0.038115 0.038115 0.038115 +P 10.31799 7.25667 7.25667 0.04621 -0.036931 -0.036931 +P 7.25667 10.31799 7.25667 -0.036931 0.04621 -0.036931 +P 7.25667 7.25667 10.31799 -0.036931 -0.036931 0.04621 +P 1.48126 10.25955 7.28921 -0.018237 -0.019533 0.012604 +P 1.48126 7.28921 10.25955 -0.018237 0.012604 -0.019533 +P 10.25955 1.48126 7.28921 -0.019533 -0.018237 0.012604 +P 10.25955 7.28921 1.48126 -0.019533 0.012604 -0.018237 +P 7.28921 1.48126 10.25955 0.012604 -0.018237 -0.019533 +P 7.28921 10.25955 1.48126 0.012604 -0.019533 -0.018237 +P 10.24544 10.24544 4.38761 -0.004444 -0.004444 0.008986 +P 10.24544 4.38761 10.24544 -0.004444 0.008986 -0.004444 +P 4.38761 10.24544 10.24544 0.008986 -0.004444 -0.004444 +P 7.33057 7.33057 4.42185 -0.01212 -0.01212 -0.035231 +P 7.33057 4.42185 7.33057 -0.01212 -0.035231 -0.01212 +P 4.42185 7.33057 7.33057 -0.035231 -0.01212 -0.01212 +P 1.47415 1.47415 10.20654 0.000977 0.000977 -0.010366 +P 1.47415 10.20654 1.47415 0.000977 -0.010366 0.000977 +P 10.20654 1.47415 1.47415 -0.010366 0.000977 0.000977 +P 1.46855 7.28431 4.37929 -0.01215 0.011172 0.014235 +P 1.46855 4.37929 7.28431 -0.01215 0.014235 0.011172 +P 7.28431 1.46855 4.37929 0.011172 -0.01215 0.014235 +P 4.37929 1.46855 7.28431 0.014235 -0.01215 0.011172 +P 7.28431 4.37929 1.46855 0.011172 0.014235 -0.01215 +P 4.37929 7.28431 1.46855 0.014235 0.011172 -0.01215 +P 10.19731 4.34431 4.34431 0.009909 -0.008413 -0.008413 +P 4.34431 10.19731 4.34431 -0.008413 0.009909 -0.008413 +P 4.34431 4.34431 10.19731 -0.008413 -0.008413 0.009909 +P 1.45857 1.45857 4.36501 0.005854 0.005854 0.016225 +P 1.45857 4.36501 1.45857 0.005854 0.016225 0.005854 +P 4.36501 1.45857 1.45857 0.016225 0.005854 0.005854 +P 4.38599 4.38599 4.38599 0.017817 0.017817 0.017817 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80961469 stress="-2.14508 1.2913 1.2913 1.2913 -2.14508 1.2913 1.2913 1.2913 -2.14508" pbc="T T T" +In 0.0683 8.77653 8.77653 0.004612 -0.015727 -0.015727 +In 8.77653 0.0683 8.77653 -0.015727 0.004612 -0.015727 +In 8.77653 8.77653 0.0683 -0.015727 -0.015727 0.004612 +In 8.8021 8.8021 5.88994 -0.025944 -0.025944 0.001707 +In 8.8021 5.88994 8.8021 -0.025944 0.001707 -0.025944 +In 5.88994 8.8021 8.8021 0.001707 -0.025944 -0.025944 +In 0.14263 0.14263 0.14263 0.060827 0.060827 0.060827 +In 0.00089 0.00089 5.83217 0.006661 0.006661 0.02554 +In 0.00089 5.83217 0.00089 0.006661 0.02554 0.006661 +In 5.83217 0.00089 0.00089 0.02554 0.006661 0.006661 +In -0.0078 5.76733 5.76733 -0.021154 -0.009919 -0.009919 +In 5.76733 -0.0078 5.76733 -0.009919 -0.021154 -0.009919 +In 5.76733 5.76733 -0.0078 -0.009919 -0.009919 -0.021154 +In 5.8537 5.8537 5.8537 -0.003609 -0.003609 -0.003609 +In 2.94687 -0.0071 8.76471 -0.015659 0.006358 -0.014403 +In 2.94687 8.76471 -0.0071 -0.015659 -0.014403 0.006358 +In -0.0071 2.94687 8.76471 0.006358 -0.015659 -0.014403 +In -0.0071 8.76471 2.94687 0.006358 -0.014403 -0.015659 +In 8.76471 2.94687 -0.0071 -0.014403 -0.015659 0.006358 +In 8.76471 -0.0071 2.94687 -0.014403 0.006358 -0.015659 +In 2.9242 8.74373 5.85402 -0.008451 0.022602 -0.017603 +In 2.9242 5.85402 8.74373 -0.008451 -0.017603 0.022602 +In 8.74373 2.9242 5.85402 0.022602 -0.008451 -0.017603 +In 5.85402 2.9242 8.74373 -0.017603 -0.008451 0.022602 +In 8.74373 5.85402 2.9242 0.022602 -0.017603 -0.008451 +In 5.85402 8.74373 2.9242 -0.017603 0.022602 -0.008451 +In 2.91203 2.91203 -0.01257 0.016266 0.016266 -0.006782 +In 2.91203 -0.01257 2.91203 0.016266 -0.006782 0.016266 +In -0.01257 2.91203 2.91203 -0.006782 0.016266 0.016266 +In 2.91816 2.91816 5.83462 0.023784 0.023784 0.011943 +In 2.91816 5.83462 2.91816 0.023784 0.011943 0.023784 +In 5.83462 2.91816 2.91816 0.011943 0.023784 0.023784 +P 9.09423 9.09423 9.09423 0.032338 0.032338 0.032338 +P 10.40094 10.40094 10.40094 -0.001249 -0.001249 -0.001249 +P 10.31759 7.25404 7.25404 0.002565 0.010022 0.010022 +P 7.25404 10.31759 7.25404 0.010022 0.002565 0.010022 +P 7.25404 7.25404 10.31759 0.010022 0.010022 0.002565 +P 1.47412 10.25599 7.29452 0.002029 0.006435 -0.011718 +P 1.47412 7.29452 10.25599 0.002029 -0.011718 0.006435 +P 10.25599 1.47412 7.29452 0.006435 0.002029 -0.011718 +P 10.25599 7.29452 1.47412 0.006435 -0.011718 0.002029 +P 7.29452 1.47412 10.25599 -0.011718 0.002029 0.006435 +P 7.29452 10.25599 1.47412 -0.011718 0.006435 0.002029 +P 10.24307 10.24307 4.39098 0.007491 0.007491 -0.015283 +P 10.24307 4.39098 10.24307 0.007491 -0.015283 0.007491 +P 4.39098 10.24307 10.24307 -0.015283 0.007491 0.007491 +P 7.33196 7.33196 4.41888 -0.034036 -0.034036 -0.058508 +P 7.33196 4.41888 7.33196 -0.034036 -0.058508 -0.034036 +P 4.41888 7.33196 7.33196 -0.058508 -0.034036 -0.034036 +P 1.47349 1.47349 10.20389 0.010331 0.010331 0.013164 +P 1.47349 10.20389 1.47349 0.010331 0.013164 0.010331 +P 10.20389 1.47349 1.47349 0.013164 0.010331 0.010331 +P 1.46549 7.28883 4.37928 -0.029585 -0.012878 0.019322 +P 1.46549 4.37928 7.28883 -0.029585 0.019322 -0.012878 +P 7.28883 1.46549 4.37928 -0.012878 -0.029585 0.019322 +P 4.37928 1.46549 7.28883 0.019322 -0.029585 -0.012878 +P 7.28883 4.37928 1.46549 -0.012878 0.019322 -0.029585 +P 4.37928 7.28883 1.46549 0.019322 -0.012878 -0.029585 +P 10.20058 4.33865 4.33865 0.013478 0.022767 0.022767 +P 4.33865 10.20058 4.33865 0.022767 0.013478 0.022767 +P 4.33865 4.33865 10.20058 0.022767 0.022767 0.013478 +P 1.4588 1.4588 4.36888 0.005226 0.005226 0.011299 +P 1.4588 4.36888 1.4588 0.005226 0.011299 0.005226 +P 4.36888 1.4588 1.4588 0.011299 0.005226 0.005226 +P 4.38889 4.38889 4.38889 0.002375 0.002375 0.002375 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80973473 stress="-2.14573 1.30579 1.30579 1.30579 -2.14573 1.30579 1.30579 1.30579 -2.14573" pbc="T T T" +In 0.06717 8.77747 8.77747 0.002896 -0.019678 -0.019678 +In 8.77747 0.06717 8.77747 -0.019678 0.002896 -0.019678 +In 8.77747 8.77747 0.06717 -0.019678 -0.019678 0.002896 +In 8.8016 8.8016 5.88954 -0.025255 -0.025255 0.006302 +In 8.8016 5.88954 8.8016 -0.025255 0.006302 -0.025255 +In 5.88954 8.8016 8.8016 0.006302 -0.025255 -0.025255 +In 0.14385 0.14385 0.14385 0.062094 0.062094 0.062094 +In 0.00066 0.00066 5.83236 0.007064 0.007064 0.025805 +In 0.00066 5.83236 0.00066 0.007064 0.025805 0.007064 +In 5.83236 0.00066 0.00066 0.025805 0.007064 0.007064 +In -0.00887 5.7679 5.7679 -0.012904 -0.018374 -0.018374 +In 5.7679 -0.00887 5.7679 -0.018374 -0.012904 -0.018374 +In 5.7679 5.7679 -0.00887 -0.018374 -0.018374 -0.012904 +In 5.85412 5.85412 5.85412 -0.003891 -0.003891 -0.003891 +In 2.94639 -0.00784 8.76496 -0.012802 0.008088 -0.016008 +In 2.94639 8.76496 -0.00784 -0.012802 -0.016008 0.008088 +In -0.00784 2.94639 8.76496 0.008088 -0.012802 -0.016008 +In -0.00784 8.76496 2.94639 0.008088 -0.016008 -0.012802 +In 8.76496 2.94639 -0.00784 -0.016008 -0.012802 0.008088 +In 8.76496 -0.00784 2.94639 -0.016008 0.008088 -0.012802 +In 2.92372 8.74441 5.85409 -0.006973 0.020453 -0.018504 +In 2.92372 5.85409 8.74441 -0.006973 -0.018504 0.020453 +In 8.74441 2.92372 5.85409 0.020453 -0.006973 -0.018504 +In 5.85409 2.92372 8.74441 -0.018504 -0.006973 0.020453 +In 8.74441 5.85409 2.92372 0.020453 -0.018504 -0.006973 +In 5.85409 8.74441 2.92372 -0.018504 0.020453 -0.006973 +In 2.91136 2.91136 -0.01189 0.018814 0.018814 -0.009025 +In 2.91136 -0.01189 2.91136 0.018814 -0.009025 0.018814 +In -0.01189 2.91136 2.91136 -0.009025 0.018814 0.018814 +In 2.9183 2.9183 5.83532 0.0252 0.0252 0.011298 +In 2.9183 5.83532 2.9183 0.0252 0.011298 0.0252 +In 5.83532 2.9183 2.9183 0.011298 0.0252 0.0252 +P 9.09529 9.09529 9.09529 0.034801 0.034801 0.034801 +P 10.40278 10.40278 10.40278 -0.006646 -0.006646 -0.006646 +P 10.31753 7.25369 7.25369 -0.00358 0.016503 0.016503 +P 7.25369 10.31753 7.25369 0.016503 -0.00358 0.016503 +P 7.25369 7.25369 10.31753 0.016503 0.016503 -0.00358 +P 1.47317 10.25552 7.29522 0.004715 0.009842 -0.014968 +P 1.47317 7.29522 10.25552 0.004715 -0.014968 0.009842 +P 10.25552 1.47317 7.29522 0.009842 0.004715 -0.014968 +P 10.25552 7.29522 1.47317 0.009842 -0.014968 0.004715 +P 7.29522 1.47317 10.25552 -0.014968 0.004715 0.009842 +P 7.29522 10.25552 1.47317 -0.014968 0.009842 0.004715 +P 10.24276 10.24276 4.39142 0.009075 0.009075 -0.018462 +P 10.24276 4.39142 10.24276 0.009075 -0.018462 0.009075 +P 4.39142 10.24276 10.24276 -0.018462 0.009075 0.009075 +P 7.33214 7.33214 4.41848 -0.037004 -0.037004 -0.061652 +P 7.33214 4.41848 7.33214 -0.037004 -0.061652 -0.037004 +P 4.41848 7.33214 7.33214 -0.061652 -0.037004 -0.037004 +P 1.47341 1.47341 10.20354 0.011577 0.011577 0.01623 +P 1.47341 10.20354 1.47341 0.011577 0.01623 0.011577 +P 10.20354 1.47341 1.47341 0.01623 0.011577 0.011577 +P 1.46509 7.28943 4.37928 -0.031899 -0.016023 0.019972 +P 1.46509 4.37928 7.28943 -0.031899 0.019972 -0.016023 +P 7.28943 1.46509 4.37928 -0.016023 -0.031899 0.019972 +P 4.37928 1.46509 7.28943 0.019972 -0.031899 -0.016023 +P 7.28943 4.37928 1.46509 -0.016023 0.019972 -0.031899 +P 4.37928 7.28943 1.46509 0.019972 -0.016023 -0.031899 +P 10.20101 4.3379 4.3379 0.013938 0.026926 0.026926 +P 4.3379 10.20101 4.3379 0.026926 0.013938 0.026926 +P 4.3379 4.3379 10.20101 0.026926 0.026926 0.013938 +P 1.45883 1.45883 4.36939 0.005145 0.005145 0.010674 +P 1.45883 4.36939 1.45883 0.005145 0.010674 0.005145 +P 4.36939 1.45883 1.45883 0.010674 0.005145 0.005145 +P 4.38927 4.38927 4.38927 0.000351 0.000351 0.000351 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.81396228 stress="-2.12424 1.32532 1.32532 1.32532 -2.12424 1.32532 1.32532 1.32532 -2.12424" pbc="T T T" +In 0.06533 8.7779 8.7779 0.013234 -0.019138 -0.019138 +In 8.7779 0.06533 8.7779 -0.019138 0.013234 -0.019138 +In 8.7779 8.7779 0.06533 -0.019138 -0.019138 0.013234 +In 8.79906 8.79906 5.88922 -0.018614 -0.018614 -0.01168 +In 8.79906 5.88922 8.79906 -0.018614 -0.01168 -0.018614 +In 5.88922 8.79906 8.79906 -0.01168 -0.018614 -0.018614 +In 0.15005 0.15005 0.15005 0.034241 0.034241 0.034241 +In 0.00072 0.00072 5.83436 0.002951 0.002951 0.003033 +In 0.00072 5.83436 0.00072 0.002951 0.003033 0.002951 +In 5.83436 0.00072 0.00072 0.003033 0.002951 0.002951 +In -0.01163 5.76774 5.76774 -0.001605 -0.0069 -0.0069 +In 5.76774 -0.01163 5.76774 -0.0069 -0.001605 -0.0069 +In 5.76774 5.76774 -0.01163 -0.0069 -0.0069 -0.001605 +In 5.85461 5.85461 5.85461 -0.007049 -0.007049 -0.007049 +In 2.94472 -0.00864 8.76439 -0.001278 0.006909 -0.007253 +In 2.94472 8.76439 -0.00864 -0.001278 -0.007253 0.006909 +In -0.00864 2.94472 8.76439 0.006909 -0.001278 -0.007253 +In -0.00864 8.76439 2.94472 0.006909 -0.007253 -0.001278 +In 8.76439 2.94472 -0.00864 -0.007253 -0.001278 0.006909 +In 8.76439 -0.00864 2.94472 -0.007253 0.006909 -0.001278 +In 2.9224 8.74694 5.85301 -0.011843 0.007286 -0.020768 +In 2.9224 5.85301 8.74694 -0.011843 -0.020768 0.007286 +In 8.74694 2.9224 5.85301 0.007286 -0.011843 -0.020768 +In 5.85301 2.9224 8.74694 -0.020768 -0.011843 0.007286 +In 8.74694 5.85301 2.9224 0.007286 -0.020768 -0.011843 +In 5.85301 8.74694 2.9224 -0.020768 0.007286 -0.011843 +In 2.91139 2.91139 -0.01125 0.021613 0.021613 0.000357 +In 2.91139 -0.01125 2.91139 0.021613 0.000357 0.021613 +In -0.01125 2.91139 2.91139 0.000357 0.021613 0.021613 +In 2.92018 2.92018 5.83729 0.015662 0.015662 0.011934 +In 2.92018 5.83729 2.92018 0.015662 0.011934 0.015662 +In 5.83729 2.92018 2.92018 0.011934 0.015662 0.015662 +P 9.09944 9.09944 9.09944 0.016177 0.016177 0.016177 +P 10.40565 10.40565 10.40565 0.024886 0.024886 0.024886 +P 10.31721 7.25414 7.25414 -0.014432 0.010715 0.010715 +P 7.25414 10.31721 7.25414 0.010715 -0.014432 0.010715 +P 7.25414 7.25414 10.31721 0.010715 0.010715 -0.014432 +P 1.47179 10.25531 7.29551 0.005692 0.006801 -0.009768 +P 1.47179 7.29551 10.25531 0.005692 -0.009768 0.006801 +P 10.25531 1.47179 7.29551 0.006801 0.005692 -0.009768 +P 10.25531 7.29551 1.47179 0.006801 -0.009768 0.005692 +P 7.29551 1.47179 10.25531 -0.009768 0.005692 0.006801 +P 7.29551 10.25531 1.47179 -0.009768 0.006801 0.005692 +P 10.24279 10.24279 4.39102 0.002405 0.002405 -0.010466 +P 10.24279 4.39102 10.24279 0.002405 -0.010466 0.002405 +P 4.39102 10.24279 10.24279 -0.010466 0.002405 0.002405 +P 7.33008 7.33008 4.41379 -0.024422 -0.024422 -0.040152 +P 7.33008 4.41379 7.33008 -0.024422 -0.040152 -0.024422 +P 4.41379 7.33008 7.33008 -0.040152 -0.024422 -0.024422 +P 1.474 1.474 10.20396 0.01707 0.01707 0.005913 +P 1.474 10.20396 1.474 0.01707 0.005913 0.01707 +P 10.20396 1.474 1.474 0.005913 0.01707 0.01707 +P 1.4623 7.28947 4.38057 -0.015931 -0.011303 0.008739 +P 1.4623 4.38057 7.28947 -0.015931 0.008739 -0.011303 +P 7.28947 1.4623 4.38057 -0.011303 -0.015931 0.008739 +P 4.38057 1.4623 7.28947 0.008739 -0.015931 -0.011303 +P 7.28947 4.38057 1.4623 -0.011303 0.008739 -0.015931 +P 4.38057 7.28947 1.4623 0.008739 -0.011303 -0.015931 +P 10.20269 4.3383 4.3383 -0.001842 0.01584 0.01584 +P 4.3383 10.20269 4.3383 0.01584 -0.001842 0.01584 +P 4.3383 4.3383 10.20269 0.01584 0.01584 -0.001842 +P 1.45922 1.45922 4.371 0.008685 0.008685 0.011221 +P 1.45922 4.371 1.45922 0.008685 0.011221 0.008685 +P 4.371 1.45922 1.45922 0.011221 0.008685 0.008685 +P 4.38998 4.38998 4.38998 -6.9e-5 -6.9e-5 -6.9e-5 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.81627995 stress="-2.08527 1.35691 1.35691 1.35691 -2.08527 1.35691 1.35691 1.35691 -2.08527" pbc="T T T" +In 0.06259 8.77853 8.77853 0.028976 -0.018402 -0.018402 +In 8.77853 0.06259 8.77853 -0.018402 0.028976 -0.018402 +In 8.77853 8.77853 0.06259 -0.018402 -0.018402 0.028976 +In 8.79527 8.79527 5.88874 -0.008911 -0.008911 -0.038209 +In 8.79527 5.88874 8.79527 -0.008911 -0.038209 -0.008911 +In 5.88874 8.79527 8.79527 -0.038209 -0.008911 -0.008911 +In 0.15928 0.15928 0.15928 -0.0062 -0.0062 -0.0062 +In 0.0008 0.0008 5.83735 -0.003136 -0.003136 -0.030949 +In 0.0008 5.83735 0.0008 -0.003136 -0.030949 -0.003136 +In 5.83735 0.0008 0.0008 -0.030949 -0.003136 -0.003136 +In -0.01575 5.7675 5.7675 0.015548 0.010618 0.010618 +In 5.7675 -0.01575 5.7675 0.010618 0.015548 0.010618 +In 5.7675 5.7675 -0.01575 0.010618 0.010618 0.015548 +In 5.85535 5.85535 5.85535 -0.011574 -0.011574 -0.011574 +In 2.94222 -0.00983 8.76353 0.015871 0.005189 0.005891 +In 2.94222 8.76353 -0.00983 0.015871 0.005891 0.005189 +In -0.00983 2.94222 8.76353 0.005189 0.015871 0.005891 +In -0.00983 8.76353 2.94222 0.005189 0.005891 0.015871 +In 8.76353 2.94222 -0.00983 0.005891 0.015871 0.005189 +In 8.76353 -0.00983 2.94222 0.005891 0.005189 0.015871 +In 2.92045 8.75073 5.8514 -0.019112 -0.012413 -0.023997 +In 2.92045 5.8514 8.75073 -0.019112 -0.023997 -0.012413 +In 8.75073 2.92045 5.8514 -0.012413 -0.019112 -0.023997 +In 5.8514 2.92045 8.75073 -0.023997 -0.019112 -0.012413 +In 8.75073 5.8514 2.92045 -0.012413 -0.023997 -0.019112 +In 5.8514 8.75073 2.92045 -0.023997 -0.012413 -0.019112 +In 2.91143 2.91143 -0.0103 0.025752 0.025752 0.014341 +In 2.91143 -0.0103 2.91143 0.025752 0.014341 0.025752 +In -0.0103 2.91143 2.91143 0.014341 0.025752 0.025752 +In 2.92298 2.92298 5.84022 0.001468 0.001468 0.013006 +In 2.92298 5.84022 2.92298 0.001468 0.013006 0.001468 +In 5.84022 2.92298 2.92298 0.013006 0.001468 0.001468 +P 9.10562 9.10562 9.10562 -0.01198 -0.01198 -0.01198 +P 10.40993 10.40993 10.40993 0.071229 0.071229 0.071229 +P 10.31672 7.2548 7.2548 -0.030645 0.00211 0.00211 +P 7.2548 10.31672 7.2548 0.00211 -0.030645 0.00211 +P 7.2548 7.2548 10.31672 0.00211 0.00211 -0.030645 +P 1.46972 10.255 7.29594 0.007157 0.002134 -0.001954 +P 1.46972 7.29594 10.255 0.007157 -0.001954 0.002134 +P 10.255 1.46972 7.29594 0.002134 0.007157 -0.001954 +P 10.255 7.29594 1.46972 0.002134 -0.001954 0.007157 +P 7.29594 1.46972 10.255 -0.001954 0.007157 0.002134 +P 7.29594 10.255 1.46972 -0.001954 0.002134 0.007157 +P 10.24283 10.24283 4.39043 -0.007371 -0.007371 0.001223 +P 10.24283 4.39043 10.24283 -0.007371 0.001223 -0.007371 +P 4.39043 10.24283 10.24283 0.001223 -0.007371 -0.007371 +P 7.327 7.327 4.4068 -0.006009 -0.006009 -0.008296 +P 7.327 4.4068 7.327 -0.006009 -0.008296 -0.006009 +P 4.4068 7.327 7.327 -0.008296 -0.006009 -0.006009 +P 1.47489 1.47489 10.20459 0.025108 0.025108 -0.009535 +P 1.47489 10.20459 1.47489 0.025108 -0.009535 0.025108 +P 10.20459 1.47489 1.47489 -0.009535 0.025108 0.025108 +P 1.45815 7.28952 4.3825 0.00791 -0.004174 -0.008047 +P 1.45815 4.3825 7.28952 0.00791 -0.008047 -0.004174 +P 7.28952 1.45815 4.3825 -0.004174 0.00791 -0.008047 +P 4.3825 1.45815 7.28952 -0.008047 0.00791 -0.004174 +P 7.28952 4.3825 1.45815 -0.004174 -0.008047 0.00791 +P 4.3825 7.28952 1.45815 -0.008047 -0.004174 0.00791 +P 10.20518 4.3389 4.3389 -0.025522 -0.000989 -0.000989 +P 4.3389 10.20518 4.3389 -0.000989 -0.025522 -0.000989 +P 4.3389 4.3389 10.20518 -0.000989 -0.000989 -0.025522 +P 1.45979 1.45979 4.37339 0.013931 0.013931 0.012059 +P 1.45979 4.37339 1.45979 0.013931 0.012059 0.013931 +P 4.37339 1.45979 1.45979 0.012059 0.013931 0.013931 +P 4.39104 4.39104 4.39104 -0.000717 -0.000717 -0.000717 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.8197224 stress="-2.13205 1.39527 1.39527 1.39527 -2.13205 1.39527 1.39527 1.39527 -2.13205" pbc="T T T" +In 0.06344 8.77734 8.77734 -0.001408 -0.000829 -0.000829 +In 8.77734 0.06344 8.77734 -0.000829 -0.001408 -0.000829 +In 8.77734 8.77734 0.06344 -0.000829 -0.000829 -0.001408 +In 8.79233 8.79233 5.88525 -0.007166 -0.007166 -0.038591 +In 8.79233 5.88525 8.79233 -0.007166 -0.038591 -0.007166 +In 5.88525 8.79233 8.79233 -0.038591 -0.007166 -0.007166 +In 0.16411 0.16411 0.16411 0.00599 0.00599 0.00599 +In 0.00058 0.00058 5.83648 -0.003557 -0.003557 -0.025802 +In 0.00058 5.83648 0.00058 -0.003557 -0.025802 -0.003557 +In 5.83648 0.00058 0.00058 -0.025802 -0.003557 -0.003557 +In -0.01682 5.76825 5.76825 0.00137 0.013355 0.013355 +In 5.76825 -0.01682 5.76825 0.013355 0.00137 0.013355 +In 5.76825 5.76825 -0.01682 0.013355 0.013355 0.00137 +In 5.85481 5.85481 5.85481 -0.00471 -0.00471 -0.00471 +In 2.94211 -0.01008 8.76353 0.012109 0.00219 0.007988 +In 2.94211 8.76353 -0.01008 0.012109 0.007988 0.00219 +In -0.01008 2.94211 8.76353 0.00219 0.012109 0.007988 +In -0.01008 8.76353 2.94211 0.00219 0.007988 0.012109 +In 8.76353 2.94211 -0.01008 0.007988 0.012109 0.00219 +In 8.76353 -0.01008 2.94211 0.007988 0.00219 0.012109 +In 2.91771 8.75187 5.84846 -0.013078 -0.016521 -0.006231 +In 2.91771 5.84846 8.75187 -0.013078 -0.006231 -0.016521 +In 8.75187 2.91771 5.84846 -0.016521 -0.013078 -0.006231 +In 5.84846 2.91771 8.75187 -0.006231 -0.013078 -0.016521 +In 8.75187 5.84846 2.91771 -0.016521 -0.006231 -0.013078 +In 5.84846 8.75187 2.91771 -0.006231 -0.016521 -0.013078 +In 2.91361 2.91361 -0.00854 0.020125 0.020125 0.014542 +In 2.91361 -0.00854 2.91361 0.020125 0.014542 0.020125 +In -0.00854 2.91361 2.91361 0.014542 0.020125 0.020125 +In 2.92473 2.92473 5.84302 -0.003011 -0.003011 0.004289 +In 2.92473 5.84302 2.92473 -0.003011 0.004289 -0.003011 +In 5.84302 2.92473 2.92473 0.004289 -0.003011 -0.003011 +P 9.1082 9.1082 9.1082 0.041678 0.041678 0.041678 +P 10.41839 10.41839 10.41839 -0.010918 -0.010918 -0.010918 +P 10.31387 7.25536 7.25536 -0.02365 -0.006077 -0.006077 +P 7.25536 10.31387 7.25536 -0.006077 -0.02365 -0.006077 +P 7.25536 7.25536 10.31387 -0.006077 -0.006077 -0.02365 +P 1.46913 10.255 7.29602 0.00955 0.004693 -0.006794 +P 1.46913 7.29602 10.255 0.00955 -0.006794 0.004693 +P 10.255 1.46913 7.29602 0.004693 0.00955 -0.006794 +P 10.255 7.29602 1.46913 0.004693 -0.006794 0.00955 +P 7.29602 1.46913 10.255 -0.006794 0.00955 0.004693 +P 7.29602 10.255 1.46913 -0.006794 0.004693 0.00955 +P 10.24224 10.24224 4.39019 -0.0085 -0.0085 0.003123 +P 10.24224 4.39019 10.24224 -0.0085 0.003123 -0.0085 +P 4.39019 10.24224 10.24224 0.003123 -0.0085 -0.0085 +P 7.32472 7.32472 4.40205 -0.0022 -0.0022 -0.0015 +P 7.32472 4.40205 7.32472 -0.0022 -0.0015 -0.0022 +P 4.40205 7.32472 7.32472 -0.0015 -0.0022 -0.0022 +P 1.47751 1.47751 10.20416 0.023677 0.023677 0.004965 +P 1.47751 10.20416 1.47751 0.023677 0.004965 0.023677 +P 10.20416 1.47751 1.47751 0.004965 0.023677 0.023677 +P 1.45641 7.2892 4.38293 0.00825 -0.003027 -0.014702 +P 1.45641 4.38293 7.2892 0.00825 -0.014702 -0.003027 +P 7.2892 1.45641 4.38293 -0.003027 0.00825 -0.014702 +P 4.38293 1.45641 7.2892 -0.014702 0.00825 -0.003027 +P 7.2892 4.38293 1.45641 -0.003027 -0.014702 0.00825 +P 4.38293 7.2892 1.45641 -0.014702 -0.003027 0.00825 +P 10.20449 4.33916 4.33916 -0.01735 0.001244 0.001244 +P 4.33916 10.20449 4.33916 0.001244 -0.01735 0.001244 +P 4.33916 4.33916 10.20449 0.001244 0.001244 -0.01735 +P 1.4613 1.4613 4.37579 0.012448 0.012448 0.006712 +P 1.4613 4.37579 1.4613 0.012448 0.006712 0.012448 +P 4.37579 1.4613 1.4613 0.006712 0.012448 0.012448 +P 4.39159 4.39159 4.39159 -0.006612 -0.006612 -0.006612 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82054081 stress="-2.16378 1.42454 1.42454 1.42454 -2.16378 1.42454 1.42454 1.42454 -2.16378" pbc="T T T" +In 0.06407 8.77647 8.77647 -0.023481 0.011963 0.011963 +In 8.77647 0.06407 8.77647 0.011963 -0.023481 0.011963 +In 8.77647 8.77647 0.06407 0.011963 0.011963 -0.023481 +In 8.79015 8.79015 5.88267 -0.005904 -0.005904 -0.038868 +In 8.79015 5.88267 8.79015 -0.005904 -0.038868 -0.005904 +In 5.88267 8.79015 8.79015 -0.038868 -0.005904 -0.005904 +In 0.16769 0.16769 0.16769 0.015402 0.015402 0.015402 +In 0.00042 0.00042 5.83583 -0.003859 -0.003859 -0.021997 +In 0.00042 5.83583 0.00042 -0.003859 -0.021997 -0.003859 +In 5.83583 0.00042 0.00042 -0.021997 -0.003859 -0.003859 +In -0.01762 5.76881 5.76881 -0.009133 0.015421 0.015421 +In 5.76881 -0.01762 5.76881 0.015421 -0.009133 0.015421 +In 5.76881 5.76881 -0.01762 0.015421 0.015421 -0.009133 +In 5.8544 5.8544 5.8544 0.000423 0.000423 0.000423 +In 2.94202 -0.01027 8.76353 0.009309 -3.1e-5 0.009558 +In 2.94202 8.76353 -0.01027 0.009309 0.009558 -3.1e-5 +In -0.01027 2.94202 8.76353 -3.1e-5 0.009309 0.009558 +In -0.01027 8.76353 2.94202 -3.1e-5 0.009558 0.009309 +In 8.76353 2.94202 -0.01027 0.009558 0.009309 -3.1e-5 +In 8.76353 -0.01027 2.94202 0.009558 -3.1e-5 0.009309 +In 2.91568 8.75273 5.84627 -0.008557 -0.019546 0.006975 +In 2.91568 5.84627 8.75273 -0.008557 0.006975 -0.019546 +In 8.75273 2.91568 5.84627 -0.019546 -0.008557 0.006975 +In 5.84627 2.91568 8.75273 0.006975 -0.008557 -0.019546 +In 8.75273 5.84627 2.91568 -0.019546 0.006975 -0.008557 +In 5.84627 8.75273 2.91568 0.006975 -0.019546 -0.008557 +In 2.91523 2.91523 -0.00724 0.015958 0.015958 0.014729 +In 2.91523 -0.00724 2.91523 0.015958 0.014729 0.015958 +In -0.00724 2.91523 2.91523 0.014729 0.015958 0.015958 +In 2.92602 2.92602 5.84509 -0.006309 -0.006309 -0.002083 +In 2.92602 5.84509 2.92602 -0.006309 -0.002083 -0.006309 +In 5.84509 2.92602 2.92602 -0.002083 -0.006309 -0.006309 +P 9.11011 9.11011 9.11011 0.080373 0.080373 0.080373 +P 10.42466 10.42466 10.42466 -0.071189 -0.071189 -0.071189 +P 10.31175 7.25578 7.25578 -0.018497 -0.012163 -0.012163 +P 7.25578 10.31175 7.25578 -0.012163 -0.018497 -0.012163 +P 7.25578 7.25578 10.31175 -0.012163 -0.012163 -0.018497 +P 1.46869 10.255 7.29608 0.011346 0.006573 -0.010415 +P 1.46869 7.29608 10.255 0.011346 -0.010415 0.006573 +P 10.255 1.46869 7.29608 0.006573 0.011346 -0.010415 +P 10.255 7.29608 1.46869 0.006573 -0.010415 0.011346 +P 7.29608 1.46869 10.255 -0.010415 0.011346 0.006573 +P 7.29608 10.255 1.46869 -0.010415 0.006573 0.011346 +P 10.2418 10.2418 4.39001 -0.009353 -0.009353 0.004534 +P 10.2418 4.39001 10.2418 -0.009353 0.004534 -0.009353 +P 4.39001 10.2418 10.2418 0.004534 -0.009353 -0.009353 +P 7.32302 7.32302 4.39853 0.000603 0.000603 0.003577 +P 7.32302 4.39853 7.32302 0.000603 0.003577 0.000603 +P 4.39853 7.32302 7.32302 0.003577 0.000603 0.000603 +P 1.47945 1.47945 10.20383 0.022636 0.022636 0.015675 +P 1.47945 10.20383 1.47945 0.022636 0.015675 0.022636 +P 10.20383 1.47945 1.47945 0.015675 0.022636 0.022636 +P 1.45512 7.28896 4.38326 0.008506 -0.002209 -0.019683 +P 1.45512 4.38326 7.28896 0.008506 -0.019683 -0.002209 +P 7.28896 1.45512 4.38326 -0.002209 0.008506 -0.019683 +P 4.38326 1.45512 7.28896 -0.019683 0.008506 -0.002209 +P 7.28896 4.38326 1.45512 -0.002209 -0.019683 0.008506 +P 4.38326 7.28896 1.45512 -0.019683 -0.002209 0.008506 +P 10.20397 4.33936 4.33936 -0.011329 0.002926 0.002926 +P 4.33936 10.20397 4.33936 0.002926 -0.011329 0.002926 +P 4.33936 4.33936 10.20397 0.002926 0.002926 -0.011329 +P 1.46241 1.46241 4.37758 0.01133 0.01133 0.002751 +P 1.46241 4.37758 1.46241 0.01133 0.002751 0.01133 +P 4.37758 1.46241 1.46241 0.002751 0.01133 0.01133 +P 4.392 4.392 4.392 -0.011035 -0.011035 -0.011035 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68776146 stress="1.23193 -0.05148 -0.05148 -0.05148 1.23193 -0.05148 -0.05148 -0.05148 1.23193" pbc="T T T" +In 0.15455 8.78063 8.78063 0.006478 0.005006 0.005006 +In 8.78063 0.15455 8.78063 0.005006 0.006478 0.005006 +In 8.78063 8.78063 0.15455 0.005006 0.005006 0.006478 +In 8.78121 8.78121 5.70856 0.007247 0.007247 -0.017165 +In 8.78121 5.70856 8.78121 0.007247 -0.017165 0.007247 +In 5.70856 8.78121 8.78121 -0.017165 0.007247 0.007247 +In 11.69336 11.69336 11.69336 -0.020186 -0.020186 -0.020186 +In 0.01119 0.01119 5.85189 -0.009057 -0.009057 -0.01342 +In 0.01119 5.85189 0.01119 -0.009057 -0.01342 -0.009057 +In 5.85189 0.01119 0.01119 -0.01342 -0.009057 -0.009057 +In 11.69333 5.87155 5.87155 -0.02272 0.015981 0.015981 +In 5.87155 11.69333 5.87155 0.015981 -0.02272 0.015981 +In 5.87155 5.87155 11.69333 0.015981 0.015981 -0.02272 +In 5.84469 5.84469 5.84469 0.005668 0.005668 0.005668 +In 2.93218 0.03918 8.78103 -6.6e-5 -0.003317 0.011061 +In 2.93218 8.78103 0.03918 -6.6e-5 0.011061 -0.003317 +In 0.03918 2.93218 8.78103 -0.003317 -6.6e-5 0.011061 +In 0.03918 8.78103 2.93218 -0.003317 0.011061 -6.6e-5 +In 8.78103 2.93218 0.03918 0.011061 -6.6e-5 -0.003317 +In 8.78103 0.03918 2.93218 0.011061 -0.003317 -6.6e-5 +In 2.93163 8.78097 5.81793 -0.007268 0.005857 -0.005436 +In 2.93163 5.81793 8.78097 -0.007268 -0.005436 0.005857 +In 8.78097 2.93163 5.81793 0.005857 -0.007268 -0.005436 +In 5.81793 2.93163 8.78097 -0.005436 -0.007268 0.005857 +In 8.78097 5.81793 2.93163 0.005857 -0.005436 -0.007268 +In 5.81793 8.78097 2.93163 -0.005436 0.005857 -0.007268 +In 2.92678 2.92678 0.00292 -0.000718 -0.000718 0.007399 +In 2.92678 0.00292 2.92678 -0.000718 0.007399 -0.000718 +In 0.00292 2.92678 2.92678 0.007399 -0.000718 -0.000718 +In 2.92773 2.92773 5.85138 -0.003931 -0.003931 -0.007078 +In 2.92773 5.85138 2.92773 -0.003931 -0.007078 -0.003931 +In 5.85138 2.92773 2.92773 -0.007078 -0.003931 -0.003931 +P 8.78593 8.78593 8.78593 0.025881 0.025881 0.025881 +P 10.1618 10.1618 10.1618 -0.013061 -0.013061 -0.013061 +P 10.16646 7.39911 7.39911 -0.007076 0.009198 0.009198 +P 7.39911 10.16646 7.39911 0.009198 -0.007076 0.009198 +P 7.39911 7.39911 10.16646 0.009198 0.009198 -0.007076 +P 1.51089 10.27538 7.28862 0.001167 -0.00204 0.001826 +P 1.51089 7.28862 10.27538 0.001167 0.001826 -0.00204 +P 10.27538 1.51089 7.28862 -0.00204 0.001167 0.001826 +P 10.27538 7.28862 1.51089 -0.00204 0.001826 0.001167 +P 7.28862 1.51089 10.27538 0.001826 0.001167 -0.00204 +P 7.28862 10.27538 1.51089 0.001826 -0.00204 0.001167 +P 10.27597 10.27597 4.35371 0.000319 0.000319 -0.005337 +P 10.27597 4.35371 10.27597 0.000319 -0.005337 0.000319 +P 4.35371 10.27597 10.27597 -0.005337 0.000319 0.000319 +P 7.2881 7.2881 4.35189 0.002194 0.002194 -0.004773 +P 7.2881 4.35189 7.2881 0.002194 -0.004773 0.002194 +P 4.35189 7.2881 7.2881 -0.004773 0.002194 0.002194 +P 1.46251 1.46251 10.25582 -0.002567 -0.002567 -0.005355 +P 1.46251 10.25582 1.46251 -0.002567 -0.005355 -0.002567 +P 10.25582 1.46251 1.46251 -0.005355 -0.002567 -0.002567 +P 1.46558 7.30451 4.3943 -0.001021 0.007147 0.000227 +P 1.46558 4.3943 7.30451 -0.001021 0.000227 0.007147 +P 7.30451 1.46558 4.3943 0.007147 -0.001021 0.000227 +P 4.3943 1.46558 7.30451 0.000227 -0.001021 0.007147 +P 7.30451 4.3943 1.46558 0.007147 0.000227 -0.001021 +P 4.3943 7.30451 1.46558 0.000227 0.007147 -0.001021 +P 10.26018 4.39255 4.39255 -0.008319 0.003431 0.003431 +P 4.39255 10.26018 4.39255 0.003431 -0.008319 0.003431 +P 4.39255 4.39255 10.26018 0.003431 0.003431 -0.008319 +P 1.46811 1.46811 4.38656 0.000522 0.000522 0.00498 +P 1.46811 4.38656 1.46811 0.000522 0.00498 0.000522 +P 4.38656 1.46811 1.46811 0.00498 0.000522 0.000522 +P 4.386 4.386 4.386 0.002556 0.002556 0.002556 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82299683 stress="-2.12521 1.50206 1.50206 1.50206 -2.12521 1.50206 1.50206 1.50206 -2.12521" pbc="T T T" +In 0.06346 8.77625 8.77625 -0.014037 0.007219 0.007219 +In 8.77625 0.06346 8.77625 0.007219 -0.014037 0.007219 +In 8.77625 8.77625 0.06346 0.007219 0.007219 -0.014037 +In 8.78778 8.78778 5.87824 -0.006422 -0.006422 -0.018625 +In 8.78778 5.87824 8.78778 -0.006422 -0.018625 -0.006422 +In 5.87824 8.78778 8.78778 -0.018625 -0.006422 -0.006422 +In 0.17186 0.17186 0.17186 0.00414 0.00414 0.00414 +In 7.0e-5 7.0e-5 5.8341 -0.000617 -0.000617 -0.011905 +In 7.0e-5 5.8341 7.0e-5 -0.000617 -0.011905 -0.000617 +In 5.8341 7.0e-5 7.0e-5 -0.011905 -0.000617 -0.000617 +In -0.01884 5.77012 5.77012 -0.012709 0.010216 0.010216 +In 5.77012 -0.01884 5.77012 0.010216 -0.012709 0.010216 +In 5.77012 5.77012 -0.01884 0.010216 0.010216 -0.012709 +In 5.85404 5.85404 5.85404 0.001647 0.001647 0.001647 +In 2.94242 -0.01045 8.76401 0.000764 0.000354 0.008835 +In 2.94242 8.76401 -0.01045 0.000764 0.008835 0.000354 +In -0.01045 2.94242 8.76401 0.000354 0.000764 0.008835 +In -0.01045 8.76401 2.94242 0.000354 0.008835 0.000764 +In 8.76401 2.94242 -0.01045 0.008835 0.000764 0.000354 +In 8.76401 -0.01045 2.94242 0.008835 0.000354 0.000764 +In 2.91332 8.75253 5.84456 -0.000935 -0.017941 0.013325 +In 2.91332 5.84456 8.75253 -0.000935 0.013325 -0.017941 +In 8.75253 2.91332 5.84456 -0.017941 -0.000935 0.013325 +In 5.84456 2.91332 8.75253 0.013325 -0.000935 -0.017941 +In 8.75253 5.84456 2.91332 -0.017941 0.013325 -0.000935 +In 5.84456 8.75253 2.91332 0.013325 -0.017941 -0.000935 +In 2.91758 2.91758 -0.00526 0.014255 0.014255 0.013442 +In 2.91758 -0.00526 2.91758 0.014255 0.013442 0.014255 +In -0.00526 2.91758 2.91758 0.013442 0.014255 0.014255 +In 2.92693 2.92693 5.84694 -0.005984 -0.005984 -0.008884 +In 2.92693 5.84694 2.92693 -0.005984 -0.008884 -0.005984 +In 5.84694 2.92693 2.92693 -0.008884 -0.005984 -0.005984 +P 9.11602 9.11602 9.11602 0.046755 0.046755 0.046755 +P 10.42696 10.42696 10.42696 -0.031034 -0.031034 -0.031034 +P 10.3088 7.25555 7.25555 -0.017163 -0.008744 -0.008744 +P 7.25555 10.3088 7.25555 -0.008744 -0.017163 -0.008744 +P 7.25555 7.25555 10.3088 -0.008744 -0.008744 -0.017163 +P 1.46885 10.25534 7.29561 0.003015 0.006603 -0.005769 +P 1.46885 7.29561 10.25534 0.003015 -0.005769 0.006603 +P 10.25534 1.46885 7.29561 0.006603 0.003015 -0.005769 +P 10.25534 7.29561 1.46885 0.006603 -0.005769 0.003015 +P 7.29561 1.46885 10.25534 -0.005769 0.003015 0.006603 +P 7.29561 10.25534 1.46885 -0.005769 0.006603 0.003015 +P 10.2409 10.2409 4.39007 -0.005644 -0.005644 0.000858 +P 10.2409 4.39007 10.2409 -0.005644 0.000858 -0.005644 +P 4.39007 10.2409 10.2409 0.000858 -0.005644 -0.005644 +P 7.32145 7.32145 4.39538 -0.001554 -0.001554 0.002967 +P 7.32145 4.39538 7.32145 -0.001554 0.002967 -0.001554 +P 4.39538 7.32145 7.32145 0.002967 -0.001554 -0.001554 +P 1.48244 1.48244 10.20433 0.013518 0.013518 0.021824 +P 1.48244 10.20433 1.48244 0.013518 0.021824 0.013518 +P 10.20433 1.48244 1.48244 0.021824 0.013518 0.013518 +P 1.45433 7.28862 4.38256 0.001615 -0.003279 -0.014228 +P 1.45433 4.38256 7.28862 0.001615 -0.014228 -0.003279 +P 7.28862 1.45433 4.38256 -0.003279 0.001615 -0.014228 +P 4.38256 1.45433 7.28862 -0.014228 0.001615 -0.003279 +P 7.28862 4.38256 1.45433 -0.003279 -0.014228 0.001615 +P 4.38256 7.28862 1.45433 -0.014228 -0.003279 0.001615 +P 10.2029 4.33969 4.33969 -0.005236 0.007336 0.007336 +P 4.33969 10.2029 4.33969 0.007336 -0.005236 0.007336 +P 4.33969 4.33969 10.2029 0.007336 0.007336 -0.005236 +P 1.46404 1.46404 4.3794 0.004355 0.004355 -0.002561 +P 1.46404 4.3794 1.46404 0.004355 -0.002561 0.004355 +P 4.3794 1.46404 1.46404 -0.002561 0.004355 0.004355 +P 4.39182 4.39182 4.39182 -0.010065 -0.010065 -0.010065 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82412996 stress="-2.06577 1.61427 1.61427 1.61427 -2.06577 1.61427 1.61427 1.61427 -2.06577" pbc="T T T" +In 0.0626 8.77594 8.77594 -0.000288 0.000278 0.000278 +In 8.77594 0.0626 8.77594 0.000278 -0.000288 0.000278 +In 8.77594 8.77594 0.0626 0.000278 0.000278 -0.000288 +In 8.78443 8.78443 5.87196 -0.006925 -0.006925 0.010304 +In 8.78443 5.87196 8.78443 -0.006925 0.010304 -0.006925 +In 5.87196 8.78443 8.78443 0.010304 -0.006925 -0.006925 +In 0.17779 0.17779 0.17779 -0.011844 -0.011844 -0.011844 +In -0.00043 -0.00043 5.83164 0.004027 0.004027 0.002344 +In -0.00043 5.83164 -0.00043 0.004027 0.002344 0.004027 +In 5.83164 -0.00043 -0.00043 0.002344 0.004027 0.004027 +In -0.02058 5.77199 5.77199 -0.017719 0.002864 0.002864 +In 5.77199 -0.02058 5.77199 0.002864 -0.017719 0.002864 +In 5.77199 5.77199 -0.02058 0.002864 0.002864 -0.017719 +In 5.85353 5.85353 5.85353 0.003369 0.003369 0.003369 +In 2.94298 -0.0107 8.76471 -0.011414 0.000955 0.007869 +In 2.94298 8.76471 -0.0107 -0.011414 0.007869 0.000955 +In -0.0107 2.94298 8.76471 0.000955 -0.011414 0.007869 +In -0.0107 8.76471 2.94298 0.000955 0.007869 -0.011414 +In 8.76471 2.94298 -0.0107 0.007869 -0.011414 0.000955 +In 8.76471 -0.0107 2.94298 0.007869 0.000955 -0.011414 +In 2.90997 8.75226 5.84213 0.009972 -0.015617 0.022343 +In 2.90997 5.84213 8.75226 0.009972 0.022343 -0.015617 +In 8.75226 2.90997 5.84213 -0.015617 0.009972 0.022343 +In 5.84213 2.90997 8.75226 0.022343 0.009972 -0.015617 +In 8.75226 5.84213 2.90997 -0.015617 0.022343 0.009972 +In 5.84213 8.75226 2.90997 0.022343 -0.015617 0.009972 +In 2.92091 2.92091 -0.00245 0.011977 0.011977 0.011629 +In 2.92091 -0.00245 2.92091 0.011977 0.011629 0.011977 +In -0.00245 2.92091 2.92091 0.011629 0.011977 0.011977 +In 2.92821 2.92821 5.84957 -0.0055 -0.0055 -0.018509 +In 2.92821 5.84957 2.92821 -0.0055 -0.018509 -0.0055 +In 5.84957 2.92821 2.92821 -0.018509 -0.0055 -0.0055 +P 9.1244 9.1244 9.1244 -0.002358 -0.002358 -0.002358 +P 10.43023 10.43023 10.43023 0.027234 0.027234 0.027234 +P 10.30462 7.25523 7.25523 -0.015233 -0.004175 -0.004175 +P 7.25523 10.30462 7.25523 -0.004175 -0.015233 -0.004175 +P 7.25523 7.25523 10.30462 -0.004175 -0.004175 -0.015233 +P 1.46908 10.25581 7.29494 -0.008806 0.00662 0.000821 +P 1.46908 7.29494 10.25581 -0.008806 0.000821 0.00662 +P 10.25581 1.46908 7.29494 0.00662 -0.008806 0.000821 +P 10.25581 7.29494 1.46908 0.00662 0.000821 -0.008806 +P 7.29494 1.46908 10.25581 0.000821 -0.008806 0.00662 +P 7.29494 10.25581 1.46908 0.000821 0.00662 -0.008806 +P 10.23963 10.23963 4.39016 -0.00041 -0.00041 -0.004281 +P 10.23963 4.39016 10.23963 -0.00041 -0.004281 -0.00041 +P 4.39016 10.23963 10.23963 -0.004281 -0.00041 -0.00041 +P 7.31921 7.31921 4.39091 -0.004705 -0.004705 0.002089 +P 7.31921 4.39091 7.31921 -0.004705 0.002089 -0.004705 +P 4.39091 7.31921 7.31921 0.002089 -0.004705 -0.004705 +P 1.48669 1.48669 10.20503 0.000631 0.000631 0.030515 +P 1.48669 10.20503 1.48669 0.000631 0.030515 0.000631 +P 10.20503 1.48669 1.48669 0.030515 0.000631 0.000631 +P 1.45321 7.28814 4.38158 -0.008271 -0.00488 -0.006513 +P 1.45321 4.38158 7.28814 -0.008271 -0.006513 -0.00488 +P 7.28814 1.45321 4.38158 -0.00488 -0.008271 -0.006513 +P 4.38158 1.45321 7.28814 -0.006513 -0.008271 -0.00488 +P 7.28814 4.38158 1.45321 -0.00488 -0.006513 -0.008271 +P 4.38158 7.28814 1.45321 -0.006513 -0.00488 -0.008271 +P 10.20139 4.34016 4.34016 0.003364 0.013591 0.013591 +P 4.34016 10.20139 4.34016 0.013591 0.003364 0.013591 +P 4.34016 4.34016 10.20139 0.013591 0.013591 0.003364 +P 1.46636 1.46636 4.38199 -0.005622 -0.005622 -0.010109 +P 1.46636 4.38199 1.46636 -0.005622 -0.010109 -0.005622 +P 4.38199 1.46636 1.46636 -0.010109 -0.005622 -0.005622 +P 4.39157 4.39157 4.39157 -0.008724 -0.008724 -0.008724 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82513715 stress="-2.05425 1.62274 1.62274 1.62274 -2.05425 1.62274 1.62274 1.62274 -2.05425" pbc="T T T" +In 0.06233 8.77587 8.77587 -0.004019 8.5e-5 8.5e-5 +In 8.77587 0.06233 8.77587 8.5e-5 -0.004019 8.5e-5 +In 8.77587 8.77587 0.06233 8.5e-5 8.5e-5 -0.004019 +In 8.78299 8.78299 5.87079 -0.001266 -0.001266 0.009239 +In 8.78299 5.87079 8.78299 -0.001266 0.009239 -0.001266 +In 5.87079 8.78299 8.78299 0.009239 -0.001266 -0.001266 +In 0.17875 0.17875 0.17875 -0.004347 -0.004347 -0.004347 +In -0.00031 -0.00031 5.83107 0.000942 0.000942 0.000276 +In -0.00031 5.83107 -0.00031 0.000942 0.000276 0.000942 +In 5.83107 -0.00031 -0.00031 0.000276 0.000942 0.000942 +In -0.02224 5.77272 5.77272 -0.007415 0.001969 0.001969 +In 5.77272 -0.02224 5.77272 0.001969 -0.007415 0.001969 +In 5.77272 5.77272 -0.02224 0.001969 0.001969 -0.007415 +In 5.8536 5.8536 5.8536 -0.004824 -0.004824 -0.004824 +In 2.94239 -0.01072 8.76542 -0.01343 0.005052 0.008799 +In 2.94239 8.76542 -0.01072 -0.01343 0.008799 0.005052 +In -0.01072 2.94239 8.76542 0.005052 -0.01343 0.008799 +In -0.01072 8.76542 2.94239 0.005052 0.008799 -0.01343 +In 8.76542 2.94239 -0.01072 0.008799 -0.01343 0.005052 +In 8.76542 -0.01072 2.94239 0.008799 0.005052 -0.01343 +In 2.90964 8.75116 5.84288 0.002848 -0.00536 0.008757 +In 2.90964 5.84288 8.75116 0.002848 0.008757 -0.00536 +In 8.75116 2.90964 5.84288 -0.00536 0.002848 0.008757 +In 5.84288 2.90964 8.75116 0.008757 0.002848 -0.00536 +In 8.75116 5.84288 2.90964 -0.00536 0.008757 0.002848 +In 5.84288 8.75116 2.90964 0.008757 -0.00536 0.002848 +In 2.92267 2.92267 -0.00086 0.010083 0.010083 0.00118 +In 2.92267 -0.00086 2.92267 0.010083 0.00118 0.010083 +In -0.00086 2.92267 2.92267 0.00118 0.010083 0.010083 +In 2.92823 2.92823 5.84913 -0.006384 -0.006384 -0.012518 +In 2.92823 5.84913 2.92823 -0.006384 -0.012518 -0.006384 +In 5.84913 2.92823 2.92823 -0.012518 -0.006384 -0.006384 +P 9.12671 9.12671 9.12671 0.00271 0.00271 0.00271 +P 10.43297 10.43297 10.43297 0.013304 0.013304 0.013304 +P 10.3024 7.25486 7.25486 -0.007427 0.000159 0.000159 +P 7.25486 10.3024 7.25486 0.000159 -0.007427 0.000159 +P 7.25486 7.25486 10.3024 0.000159 0.000159 -0.007427 +P 1.46857 10.25639 7.2948 -0.006563 -0.000336 0.003023 +P 1.46857 7.2948 10.25639 -0.006563 0.003023 -0.000336 +P 10.25639 1.46857 7.2948 -0.000336 -0.006563 0.003023 +P 10.25639 7.2948 1.46857 -0.000336 0.003023 -0.006563 +P 7.2948 1.46857 10.25639 0.003023 -0.006563 -0.000336 +P 7.2948 10.25639 1.46857 0.003023 -0.000336 -0.006563 +P 10.23923 10.23923 4.38991 -0.001426 -0.001426 -9.7e-5 +P 10.23923 4.38991 10.23923 -0.001426 -9.7e-5 -0.001426 +P 4.38991 10.23923 10.23923 -9.7e-5 -0.001426 -0.001426 +P 7.31825 7.31825 4.38974 -0.002834 -0.002834 0.010739 +P 7.31825 4.38974 7.31825 -0.002834 0.010739 -0.002834 +P 4.38974 7.31825 7.31825 0.010739 -0.002834 -0.002834 +P 1.48798 1.48798 10.20723 0.001889 0.001889 0.020304 +P 1.48798 10.20723 1.48798 0.001889 0.020304 0.001889 +P 10.20723 1.48798 1.48798 0.020304 0.001889 0.001889 +P 1.45234 7.28768 4.38086 -0.005886 -0.002048 0.000318 +P 1.45234 4.38086 7.28768 -0.005886 0.000318 -0.002048 +P 7.28768 1.45234 4.38086 -0.002048 -0.005886 0.000318 +P 4.38086 1.45234 7.28768 0.000318 -0.005886 -0.002048 +P 7.28768 4.38086 1.45234 -0.002048 0.000318 -0.005886 +P 4.38086 7.28768 1.45234 0.000318 -0.002048 -0.005886 +P 10.20117 4.34119 4.34119 -0.007085 0.00688 0.00688 +P 4.34119 10.20117 4.34119 0.00688 -0.007085 0.00688 +P 4.34119 4.34119 10.20117 0.00688 0.00688 -0.007085 +P 1.46667 1.46667 4.38209 -0.006518 -0.006518 -0.006075 +P 1.46667 4.38209 1.46667 -0.006518 -0.006075 -0.006518 +P 4.38209 1.46667 1.46667 -0.006075 -0.006518 -0.006518 +P 4.39092 4.39092 4.39092 -0.001447 -0.001447 -0.001447 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.6883861 stress="1.23667 -0.08706 -0.08706 -0.08706 1.23667 -0.08706 -0.08706 -0.08706 1.23667" pbc="T T T" +In 0.15434 8.78104 8.78104 0.008007 0.001627 0.001627 +In 8.78104 0.15434 8.78104 0.001627 0.008007 0.001627 +In 8.78104 8.78104 0.15434 0.001627 0.001627 0.008007 +In 8.78263 8.78263 5.70895 -0.010014 -0.010014 -0.019569 +In 8.78263 5.70895 8.78263 -0.010014 -0.019569 -0.010014 +In 5.70895 8.78263 8.78263 -0.019569 -0.010014 -0.010014 +In 11.69027 11.69027 11.69027 -0.005016 -0.005016 -0.005016 +In 0.01084 0.01084 5.85147 -0.009581 -0.009581 -0.007602 +In 0.01084 5.85147 0.01084 -0.009581 -0.007602 -0.009581 +In 5.85147 0.01084 0.01084 -0.007602 -0.009581 -0.009581 +In 11.69018 5.87455 5.87455 -0.008231 0.00198 0.00198 +In 5.87455 11.69018 5.87455 0.00198 -0.008231 0.00198 +In 5.87455 5.87455 11.69018 0.00198 0.00198 -0.008231 +In 5.84455 5.84455 5.84455 0.0125 0.0125 0.0125 +In 2.93155 0.03911 8.7823 0.00317 -0.001132 -0.005573 +In 2.93155 8.7823 0.03911 0.00317 -0.005573 -0.001132 +In 0.03911 2.93155 8.7823 -0.001132 0.00317 -0.005573 +In 0.03911 8.7823 2.93155 -0.001132 -0.005573 0.00317 +In 8.7823 2.93155 0.03911 -0.005573 0.00317 -0.001132 +In 8.7823 0.03911 2.93155 -0.005573 -0.001132 0.00317 +In 2.93051 8.7823 5.81728 -0.003914 -0.005819 -0.00011 +In 2.93051 5.81728 8.7823 -0.003914 -0.00011 -0.005819 +In 8.7823 2.93051 5.81728 -0.005819 -0.003914 -0.00011 +In 5.81728 2.93051 8.7823 -0.00011 -0.003914 -0.005819 +In 8.7823 5.81728 2.93051 -0.005819 -0.00011 -0.003914 +In 5.81728 8.7823 2.93051 -0.00011 -0.005819 -0.003914 +In 2.92658 2.92658 0.00384 0.003548 0.003548 -0.002823 +In 2.92658 0.00384 2.92658 0.003548 -0.002823 0.003548 +In 0.00384 2.92658 2.92658 -0.002823 0.003548 0.003548 +In 2.92731 2.92731 5.85026 0.002573 0.002573 0.006535 +In 2.92731 5.85026 2.92731 0.002573 0.006535 0.002573 +In 5.85026 2.92731 2.92731 0.006535 0.002573 0.002573 +P 8.7879 8.7879 8.7879 0.02737 0.02737 0.02737 +P 10.16021 10.16021 10.16021 -0.011795 -0.011795 -0.011795 +P 10.16645 7.40069 7.40069 -0.015134 0.008779 0.008779 +P 7.40069 10.16645 7.40069 0.008779 -0.015134 0.008779 +P 7.40069 7.40069 10.16645 0.008779 0.008779 -0.015134 +P 1.50928 10.27452 7.2898 0.011368 0.012459 -0.007041 +P 1.50928 7.2898 10.27452 0.011368 -0.007041 0.012459 +P 10.27452 1.50928 7.2898 0.012459 0.011368 -0.007041 +P 10.27452 7.2898 1.50928 0.012459 -0.007041 0.011368 +P 7.2898 1.50928 10.27452 -0.007041 0.011368 0.012459 +P 7.2898 10.27452 1.50928 -0.007041 0.012459 0.011368 +P 10.27536 10.27536 4.35351 0.01147 0.01147 -0.008474 +P 10.27536 4.35351 10.27536 0.01147 -0.008474 0.01147 +P 4.35351 10.27536 10.27536 -0.008474 0.01147 0.01147 +P 7.28886 7.28886 4.3509 0.001879 0.001879 0.000232 +P 7.28886 4.3509 7.28886 0.001879 0.000232 0.001879 +P 4.3509 7.28886 7.28886 0.000232 0.001879 0.001879 +P 1.46168 1.46168 10.25624 -0.001782 -0.001782 0.003762 +P 1.46168 10.25624 1.46168 -0.001782 0.003762 -0.001782 +P 10.25624 1.46168 1.46168 0.003762 -0.001782 -0.001782 +P 1.46506 7.30402 4.39441 -0.006298 0.010066 -0.002984 +P 1.46506 4.39441 7.30402 -0.006298 -0.002984 0.010066 +P 7.30402 1.46506 4.39441 0.010066 -0.006298 -0.002984 +P 4.39441 1.46506 7.30402 -0.002984 -0.006298 0.010066 +P 7.30402 4.39441 1.46506 0.010066 -0.002984 -0.006298 +P 4.39441 7.30402 1.46506 -0.002984 0.010066 -0.006298 +P 10.25998 4.39319 4.39319 0.005231 -0.00144 -0.00144 +P 4.39319 10.25998 4.39319 -0.00144 0.005231 -0.00144 +P 4.39319 4.39319 10.25998 -0.00144 -0.00144 0.005231 +P 1.46832 1.46832 4.38704 -0.006698 -0.006698 -0.0004 +P 1.46832 4.38704 1.46832 -0.006698 -0.0004 -0.006698 +P 4.38704 1.46832 1.46832 -0.0004 -0.006698 -0.006698 +P 4.38584 4.38584 4.38584 0.002338 0.002338 0.002338 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68925948 stress="1.24448 -0.02727 -0.02727 -0.02727 1.24448 -0.02727 -0.02727 -0.02727 1.24448" pbc="T T T" +In 0.15489 8.78132 8.78132 0.017218 -0.003494 -0.003494 +In 8.78132 0.15489 8.78132 -0.003494 0.017218 -0.003494 +In 8.78132 8.78132 0.15489 -0.003494 -0.003494 0.017218 +In 8.78237 8.78237 5.70756 -0.001913 -0.001913 -0.010907 +In 8.78237 5.70756 8.78237 -0.001913 -0.010907 -0.001913 +In 5.70756 8.78237 8.78237 -0.010907 -0.001913 -0.001913 +In 11.68872 11.68872 11.68872 0.005273 0.005273 0.005273 +In 0.00996 0.00996 5.85071 -0.002453 -0.002453 -3.3e-5 +In 0.00996 5.85071 0.00996 -0.002453 -3.3e-5 -0.002453 +In 5.85071 0.00996 0.00996 -3.3e-5 -0.002453 -0.002453 +In 11.68835 5.87583 5.87583 -0.002296 -0.000833 -0.000833 +In 5.87583 11.68835 5.87583 -0.000833 -0.002296 -0.000833 +In 5.87583 5.87583 11.68835 -0.000833 -0.000833 -0.002296 +In 5.84548 5.84548 5.84548 0.007351 0.007351 0.007351 +In 2.93157 0.03899 8.78233 -0.000949 0.002787 -0.002331 +In 2.93157 8.78233 0.03899 -0.000949 -0.002331 0.002787 +In 0.03899 2.93157 8.78233 0.002787 -0.000949 -0.002331 +In 0.03899 8.78233 2.93157 0.002787 -0.002331 -0.000949 +In 8.78233 2.93157 0.03899 -0.002331 -0.000949 0.002787 +In 8.78233 0.03899 2.93157 -0.002331 0.002787 -0.000949 +In 2.92979 8.78234 5.81704 0.001083 -0.004244 -0.001727 +In 2.92979 5.81704 8.78234 0.001083 -0.001727 -0.004244 +In 8.78234 2.92979 5.81704 -0.004244 0.001083 -0.001727 +In 5.81704 2.92979 8.78234 -0.001727 0.001083 -0.004244 +In 8.78234 5.81704 2.92979 -0.004244 -0.001727 0.001083 +In 5.81704 8.78234 2.92979 -0.001727 -0.004244 0.001083 +In 2.92678 2.92678 0.00397 0.001709 0.001709 -0.00217 +In 2.92678 0.00397 2.92678 0.001709 -0.00217 0.001709 +In 0.00397 2.92678 2.92678 -0.00217 0.001709 0.001709 +In 2.92735 2.92735 5.85035 0.000739 0.000739 0.008544 +In 2.92735 5.85035 2.92735 0.000739 0.008544 0.000739 +In 5.85035 2.92735 2.92735 0.008544 0.000739 0.000739 +P 8.79078 8.79078 8.79078 0.0282 0.0282 0.0282 +P 10.15869 10.15869 10.15869 -0.010495 -0.010495 -0.010495 +P 10.16526 7.40197 7.40197 -0.013954 0.007796 0.007796 +P 7.40197 10.16526 7.40197 0.007796 -0.013954 0.007796 +P 7.40197 7.40197 10.16526 0.007796 0.007796 -0.013954 +P 1.50958 10.27517 7.28969 0.006609 0.008303 -0.006977 +P 1.50958 7.28969 10.27517 0.006609 -0.006977 0.008303 +P 10.27517 1.50958 7.28969 0.008303 0.006609 -0.006977 +P 10.27517 7.28969 1.50958 0.008303 -0.006977 0.006609 +P 7.28969 1.50958 10.27517 -0.006977 0.006609 0.008303 +P 7.28969 10.27517 1.50958 -0.006977 0.008303 0.006609 +P 10.27603 10.27603 4.35277 0.000409 0.000409 -0.006573 +P 10.27603 4.35277 10.27603 0.000409 -0.006573 0.000409 +P 4.35277 10.27603 10.27603 -0.006573 0.000409 0.000409 +P 7.28929 7.28929 4.35055 -0.004409 -0.004409 -0.006574 +P 7.28929 4.35055 7.28929 -0.004409 -0.006574 -0.004409 +P 4.35055 7.28929 7.28929 -0.006574 -0.004409 -0.004409 +P 1.46123 1.46123 10.25669 -0.002854 -0.002854 -0.00017 +P 1.46123 10.25669 1.46123 -0.002854 -0.00017 -0.002854 +P 10.25669 1.46123 1.46123 -0.00017 -0.002854 -0.002854 +P 1.46437 7.30463 4.39422 -0.004491 0.00055 0.001599 +P 1.46437 4.39422 7.30463 -0.004491 0.001599 0.00055 +P 7.30463 1.46437 4.39422 0.00055 -0.004491 0.001599 +P 4.39422 1.46437 7.30463 0.001599 -0.004491 0.00055 +P 7.30463 4.39422 1.46437 0.00055 0.001599 -0.004491 +P 4.39422 7.30463 1.46437 0.001599 0.00055 -0.004491 +P 10.26031 4.39332 4.39332 0.000583 -0.002183 -0.002183 +P 4.39332 10.26031 4.39332 -0.002183 0.000583 -0.002183 +P 4.39332 4.39332 10.26031 -0.002183 -0.002183 0.000583 +P 1.46788 1.46788 4.38719 -0.00333 -0.00333 0.0005 +P 1.46788 4.38719 1.46788 -0.00333 0.0005 -0.00333 +P 4.38719 1.46788 1.46788 0.0005 -0.00333 -0.00333 +P 4.38597 4.38597 4.38597 0.006714 0.006714 0.006714 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68989469 stress="1.25671 0.04846 0.04846 0.04846 1.25671 0.04846 0.04846 0.04846 1.25671" pbc="T T T" +In 0.15559 8.78167 8.78167 0.029145 -0.009982 -0.009982 +In 8.78167 0.15559 8.78167 -0.009982 0.029145 -0.009982 +In 8.78167 8.78167 0.15559 -0.009982 -0.009982 0.029145 +In 8.78204 8.78204 5.70579 0.008251 0.008251 8.8e-5 +In 8.78204 5.70579 8.78204 0.008251 8.8e-5 0.008251 +In 5.70579 8.78204 8.78204 8.8e-5 0.008251 0.008251 +In 11.68674 11.68674 11.68674 0.018132 0.018132 0.018132 +In 0.00883 0.00883 5.84975 0.006576 0.006576 0.009602 +In 0.00883 5.84975 0.00883 0.006576 0.009602 0.006576 +In 5.84975 0.00883 0.00883 0.009602 0.006576 0.006576 +In 11.68602 5.87746 5.87746 0.004903 -0.004138 -0.004138 +In 5.87746 11.68602 5.87746 -0.004138 0.004903 -0.004138 +In 5.87746 5.87746 11.68602 -0.004138 -0.004138 0.004903 +In 5.84667 5.84667 5.84667 0.001254 0.001254 0.001254 +In 2.93159 0.03884 8.78238 -0.006167 0.007805 0.001794 +In 2.93159 8.78238 0.03884 -0.006167 0.001794 0.007805 +In 0.03884 2.93159 8.78238 0.007805 -0.006167 0.001794 +In 0.03884 8.78238 2.93159 0.007805 0.001794 -0.006167 +In 8.78238 2.93159 0.03884 0.001794 -0.006167 0.007805 +In 8.78238 0.03884 2.93159 0.001794 0.007805 -0.006167 +In 2.92886 8.78239 5.81672 0.007245 -0.002194 -0.003828 +In 2.92886 5.81672 8.78239 0.007245 -0.003828 -0.002194 +In 8.78239 2.92886 5.81672 -0.002194 0.007245 -0.003828 +In 5.81672 2.92886 8.78239 -0.003828 0.007245 -0.002194 +In 8.78239 5.81672 2.92886 -0.002194 -0.003828 0.007245 +In 5.81672 8.78239 2.92886 -0.003828 -0.002194 0.007245 +In 2.92704 2.92704 0.00412 -0.000456 -0.000456 -0.001236 +In 2.92704 0.00412 2.92704 -0.000456 -0.001236 -0.000456 +In 0.00412 2.92704 2.92704 -0.001236 -0.000456 -0.000456 +In 2.92741 2.92741 5.85047 -0.001623 -0.001623 0.011051 +In 2.92741 5.85047 2.92741 -0.001623 0.011051 -0.001623 +In 5.85047 2.92741 2.92741 0.011051 -0.001623 -0.001623 +P 8.79447 8.79447 8.79447 0.027651 0.027651 0.027651 +P 10.15674 10.15674 10.15674 -0.007723 -0.007723 -0.007723 +P 10.16374 7.4036 7.4036 -0.012091 0.00651 0.00651 +P 7.4036 10.16374 7.4036 0.00651 -0.012091 0.00651 +P 7.4036 7.4036 10.16374 0.00651 0.00651 -0.012091 +P 1.50996 10.27601 7.28954 0.000568 0.003002 -0.006902 +P 1.50996 7.28954 10.27601 0.000568 -0.006902 0.003002 +P 10.27601 1.50996 7.28954 0.003002 0.000568 -0.006902 +P 10.27601 7.28954 1.50996 0.003002 -0.006902 0.000568 +P 7.28954 1.50996 10.27601 -0.006902 0.000568 0.003002 +P 7.28954 10.27601 1.50996 -0.006902 0.003002 0.000568 +P 10.27689 10.27689 4.35182 -0.013748 -0.013748 -0.004223 +P 10.27689 4.35182 10.27689 -0.013748 -0.004223 -0.013748 +P 4.35182 10.27689 10.27689 -0.004223 -0.013748 -0.013748 +P 7.28984 7.28984 4.3501 -0.012426 -0.012426 -0.015213 +P 7.28984 4.3501 7.28984 -0.012426 -0.015213 -0.012426 +P 4.3501 7.28984 7.28984 -0.015213 -0.012426 -0.012426 +P 1.46066 1.46066 10.25727 -0.004252 -0.004252 -0.005221 +P 1.46066 10.25727 1.46066 -0.004252 -0.005221 -0.004252 +P 10.25727 1.46066 1.46066 -0.005221 -0.004252 -0.004252 +P 1.46349 7.30541 4.39397 -0.002153 -0.011532 0.007479 +P 1.46349 4.39397 7.30541 -0.002153 0.007479 -0.011532 +P 7.30541 1.46349 4.39397 -0.011532 -0.002153 0.007479 +P 4.39397 1.46349 7.30541 0.007479 -0.002153 -0.011532 +P 7.30541 4.39397 1.46349 -0.011532 0.007479 -0.002153 +P 4.39397 7.30541 1.46349 0.007479 -0.011532 -0.002153 +P 10.26074 4.39348 4.39348 -0.005336 -0.003114 -0.003114 +P 4.39348 10.26074 4.39348 -0.003114 -0.005336 -0.003114 +P 4.39348 4.39348 10.26074 -0.003114 -0.003114 -0.005336 +P 1.46731 1.46731 4.38738 0.000963 0.000963 0.001609 +P 1.46731 4.38738 1.46731 0.000963 0.001609 0.000963 +P 4.38738 1.46731 1.46731 0.001609 0.000963 0.000963 +P 4.38612 4.38612 4.38612 0.012247 0.012247 0.012247 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38506688 stress="-0.40204 3.95173 0.5152 3.95173 -0.49509 0.37309 0.5152 0.37309 5.98329" pbc="T T T" +In 8.82395 8.73732 7.9769 -0.050635 0.049883 -0.149027 +In 11.67819 11.6725 8.78279 -0.001575 0.028632 -0.0107 +In 0.11909 8.81762 0.15849 -0.007181 -0.014072 0.006732 +In 8.76301 0.05079 0.098 0.012713 0.062346 0.043877 +In 0.1244 8.8176 5.66842 -0.01471 0.007908 0.065865 +In 11.55472 6.00655 8.86066 0.058441 -0.065937 -0.050287 +In 8.80096 0.08101 5.74672 -0.020207 -0.003011 0.063974 +In 8.74365 5.73467 0.15849 0.04316 0.050179 -0.031935 +In 5.85893 11.70235 8.82927 -0.014632 0.009294 -0.014149 +In 5.80297 8.79827 0.098 -0.045049 -0.00122 0.033652 +In 8.74367 5.72936 5.66842 -0.008724 0.027489 0.096594 +In 5.77275 8.76032 5.74672 0.022172 0.010628 0.101304 +In 5.88878 5.88309 8.78279 -0.030598 0.0078 -0.011664 +In 2.9247 8.7837 8.7797 0.024949 -0.009145 -0.015069 +In 8.77976 2.92621 8.7814 -0.00201 0.003819 -0.026309 +In 8.79348 8.76779 2.95319 0.006117 0.004444 -0.345756 +In 2.93679 0.01917 0.00264 -0.057177 -0.009267 -0.001057 +In 0.00224 2.92618 11.70712 -0.017139 0.054069 -0.020442 +In 0.00691 0.02807 2.96586 0.066119 0.118089 -0.405638 +In 2.92294 0.00713 5.85981 -0.041927 0.063482 0.083193 +In 0.00249 2.92996 5.86207 0.1925 0.112059 0.249857 +In 2.91528 5.8573 11.70319 0.009109 -0.035292 0.002111 +In 0.00434 5.84942 2.96678 0.015121 0.017052 -0.368247 +In 5.84375 2.93186 0.00401 -0.087106 -0.0994 -0.038361 +In 5.84365 0.01011 2.95203 0.015457 0.031388 -0.273773 +In 2.89915 5.84054 5.88835 0.038187 -0.102587 0.035348 +In 5.84812 2.93332 5.86548 -0.05833 -0.011726 0.011233 +In 5.82569 5.84685 2.96586 -0.138628 -0.046808 -0.375832 +In 2.91881 2.92678 8.79249 -0.162568 0.210735 -0.18958 +In 2.98129 8.77506 2.98237 -0.178949 0.01601 -0.649119 +In 8.77614 2.95405 2.94987 0.014104 -0.648298 -0.332794 +In 2.93161 2.94047 2.92437 -0.081877 -0.054477 -0.057859 +P 9.31979 8.24148 10.27034 0.045989 -0.043059 0.084948 +P 10.2943 10.30182 10.46014 -0.067281 -0.091232 0.008495 +P 10.39262 7.16865 6.90898 -0.022805 0.020774 0.043983 +P 7.20401 10.35727 7.11443 0.049107 -0.0522 0.034579 +P 7.25946 7.26697 10.46014 0.08561 0.058343 0.01333 +P 1.45128 10.23052 7.29917 0.019797 -0.004836 -0.006351 +P 1.45487 7.36335 10.27353 0.000776 0.001892 -0.006404 +P 10.23571 1.45664 7.31138 -0.008533 -0.000806 -0.011472 +P 10.25702 7.30425 1.50556 -0.014696 -0.001482 -0.021405 +P 7.32884 1.46468 10.26477 -0.006138 0.015547 -0.008506 +P 7.31358 10.2477 1.51552 -0.004732 -0.005579 -0.024954 +P 10.25075 10.26758 4.33014 -0.060288 -0.065034 0.354707 +P 10.19792 4.39889 10.27353 0.037637 -0.039524 0.033913 +P 4.38908 10.23243 10.26477 -0.000303 -0.002807 -0.023381 +P 7.2937 7.31053 4.33014 0.064416 0.054321 0.342159 +P 7.33075 4.40248 7.29917 0.031001 -0.012282 0.01973 +P 4.39712 7.32556 7.31138 -0.025512 -0.002739 -0.01776 +P 1.44917 1.45011 10.23735 -0.01676 -0.044508 0.005989 +P 1.55566 10.29949 1.5724 -0.044459 -0.008502 -0.077358 +P 10.25661 1.50488 1.5121 -0.017827 -0.04871 -0.098312 +P 1.55111 7.28906 4.29644 -0.149703 -0.163443 0.526126 +P 1.37902 4.47474 7.39161 0.081995 -0.287789 -0.006528 +P 7.2944 1.513 4.34013 -0.027582 -0.085699 0.325665 +P 4.4037 1.45006 7.33273 -0.053661 0.042634 -0.008812 +P 7.26178 4.2981 1.5724 -0.227739 0.363992 -0.288304 +P 4.34888 7.30466 1.5121 0.175618 -0.119962 -0.217826 +P 10.27222 4.30265 4.29644 0.242803 0.287022 0.577811 +P 4.34076 10.26688 4.34013 0.347595 0.262502 0.546621 +P 4.40365 4.40459 10.23735 9.7e-5 0.037837 0.012999 +P 1.46368 1.47077 4.39205 0.168703 0.185434 0.212519 +P 1.45615 4.39761 1.46996 0.0262 -0.031228 -0.076827 +P 4.38733 1.46643 1.47095 0.049792 0.043843 -0.032186 +P 4.38299 4.39008 4.39205 -0.178239 -0.046785 0.356674 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59001574 stress="-0.78296 1.06741 -0.06507 1.06741 -0.79093 0.08682 -0.06507 0.08682 5.61933" pbc="T T T" +In 8.82616 8.73791 7.97039 -0.000775 -0.000646 0.002576 +In 11.66924 11.66999 8.79007 -0.00495 -0.008937 -0.010019 +In 0.11258 8.80858 0.1394 -0.006053 -0.000903 0.007886 +In 8.7533 0.05302 0.08194 -0.010068 0.000991 -0.001071 +In 0.12027 8.82205 5.69512 0.005885 0.003408 0.001486 +In 11.57829 5.98216 8.85063 -3.3e-5 -0.002624 -0.006935 +In 8.80339 0.07257 5.77477 -0.001048 -0.00554 0.005805 +In 8.75514 5.74567 0.13635 -0.001777 0.002135 0.006022 +In 5.84814 0.00596 8.82846 -0.009566 0.011321 0.00257 +In 5.80249 8.80869 0.08072 -0.001123 0.006827 -0.002312 +In 8.73981 5.73397 5.69764 -0.002664 -0.002799 -0.004891 +In 5.78258 8.75731 5.77893 0.009259 2.8e-5 0.000481 +In 5.88982 5.8918 8.78935 0.010052 0.007652 -0.006133 +In 2.92816 8.78129 8.77909 -0.001977 0.00532 -0.009219 +In 8.7812 2.92565 8.77874 -0.002933 0.00232 -0.007248 +In 8.79169 8.77086 2.92303 -0.000263 -0.003481 0.003227 +In 2.93002 0.02529 -0.01201 -0.002997 0.000314 0.011856 +In 0.00951 2.93544 11.68336 -0.002691 0.004834 0.003469 +In 0.0184 0.04926 2.93958 0.000575 0.003488 -0.002866 +In 2.92083 0.02016 5.88301 -0.004589 -0.00599 0.003826 +In 0.02613 2.9458 5.90731 -0.010243 -0.00058 0.000945 +In 2.91447 5.84568 11.68133 0.003325 0.002138 0.007721 +In 0.0141 5.84369 2.93646 0.004074 -0.005023 0.009013 +In 5.8274 2.92561 -0.01609 0.001557 0.004298 0.014543 +In 5.84263 0.01627 2.92889 -0.004971 0.005302 0.010263 +In 2.90188 5.82503 5.91316 0.007284 0.011933 -0.002229 +In 5.83523 2.93339 5.88385 0.005101 0.003102 0.001393 +In 5.80281 5.83784 2.94239 0.000755 -0.001129 -0.004459 +In 2.89997 2.95117 8.78477 0.004384 0.00016 0.002471 +In 2.97239 8.78005 2.93337 0.00623 0.002482 -0.006498 +In 8.78181 2.89306 2.92748 -0.003169 -0.010641 -0.003638 +In 2.92286 2.93559 2.9279 -0.001414 -0.002373 0.003833 +P 9.3378 8.22688 10.26724 0.016274 -0.014301 0.003464 +P 10.27207 10.28619 10.45249 -0.011059 -0.00959 0.001447 +P 10.39627 7.16628 6.93239 0.010043 -0.011122 -0.025135 +P 7.20655 10.35664 7.14318 0.010373 -0.011583 0.009059 +P 7.27612 7.29189 10.4477 0.013467 0.013514 0.004622 +P 1.4539 10.23577 7.31415 -0.004792 -0.001779 -0.005571 +P 1.45567 7.35791 10.2639 0.006632 0.001446 0.002109 +P 10.24074 1.45902 7.32074 -0.001914 -0.003319 -0.00171 +P 10.25981 7.30388 1.49296 0.005422 -0.008871 0.005619 +P 7.32483 1.46885 10.25592 -0.008534 0.014851 0.007292 +P 7.31008 10.2521 1.49945 -0.00517 0.00361 0.002636 +P 10.25153 10.26904 4.35498 0.006202 0.002045 0.000864 +P 10.20553 4.39574 10.26533 -0.005455 0.000444 0.002938 +P 4.3851 10.23767 10.25631 -0.01217 0.004223 0.00767 +P 7.2939 7.31108 4.35661 -0.006228 -0.007442 -0.001764 +P 7.32602 4.40009 7.31541 0.003509 0.005611 -0.00532 +P 4.39254 7.31965 7.32113 0.003757 0.004914 -0.000565 +P 1.44751 1.45027 10.22515 -0.011503 -0.00795 0.008549 +P 1.54163 10.30374 1.54171 -0.002452 0.001439 -0.00655 +P 10.26724 1.49371 1.46924 0.002733 -0.002865 -0.01289 +P 1.54717 7.27958 4.34554 -0.005025 0.006931 -0.005589 +P 1.39485 4.45206 7.40775 0.011002 -0.000157 -0.016791 +P 7.28546 1.496 4.38304 0.001382 -0.005369 0.005494 +P 4.38737 1.46715 7.35191 -0.004864 0.003202 -0.01008 +P 7.2537 4.3194 1.53608 0.009402 -0.007151 0.003456 +P 4.36093 7.29336 1.46656 0.003094 0.001133 -0.00746 +P 10.28372 4.31169 4.34444 -0.009602 -0.002264 -0.004947 +P 4.36618 10.28105 4.38654 -0.005625 -0.010557 -0.000413 +P 4.39976 4.4074 10.22302 0.009294 0.007136 0.009335 +P 1.47356 1.49279 4.42224 -0.008086 -0.00431 0.008592 +P 1.46709 4.38686 1.44969 -0.002478 0.004069 -0.000754 +P 4.38217 1.47409 1.46134 -0.000376 -0.00017 -0.003861 +P 4.36066 4.38313 4.42796 0.007572 0.006848 -0.005615 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59031972 stress="-0.79345 1.02047 -0.04449 1.02047 -0.80062 0.07676 -0.04449 0.07676 5.57217" pbc="T T T" +In 8.82633 8.73777 7.96972 0.011492 -0.012946 0.022365 +In 11.66849 11.66946 8.79058 -0.002709 -0.01007 -0.014467 +In 0.11289 8.80853 0.13849 -0.012323 -0.002597 0.015263 +In 8.75286 0.05346 0.08108 -0.013894 -0.003954 0.00091 +In 0.12065 8.82224 5.69531 0.005467 0.002997 0.002846 +In 11.57872 5.98219 8.84994 0.002276 -0.010307 -0.000303 +In 8.80364 0.07224 5.7756 -0.001918 -0.007371 0.003437 +In 8.75465 5.74533 0.13595 0.002247 0.006001 0.009776 +In 5.84691 0.00723 8.8283 -0.004864 0.007091 0.009602 +In 5.80205 8.80895 0.07997 0.003325 0.010745 -0.001265 +In 8.73944 5.73341 5.69781 0.00202 0.000321 -0.007262 +In 5.78271 8.75712 5.77951 0.012856 0.002905 -0.002775 +In 5.89075 5.89269 8.78972 0.007193 0.005147 -0.007786 +In 2.92811 8.78122 8.77866 -0.002789 0.008548 -0.006448 +In 8.78093 2.92568 8.77794 -0.000751 0.002702 3.5e-5 +In 8.7916 8.77094 2.92281 0.000562 -0.005365 0.008379 +In 2.92896 0.02545 -0.01217 0.005674 0.002581 0.014672 +In 0.00954 2.9355 11.68248 -5.3e-5 0.008113 0.007107 +In 0.01871 0.04964 2.93845 -0.000497 0.004954 0.008254 +In 2.92138 0.01971 5.88371 -0.010863 -0.003839 -0.000891 +In 0.0252 2.94695 5.90819 -0.00834 -0.011024 -0.007696 +In 2.91492 5.84588 11.68073 -0.001391 -0.001781 0.011341 +In 0.01456 5.84318 2.93746 0.002914 -0.005918 0.007096 +In 5.82752 2.92648 -0.01571 -0.000886 -0.000201 0.015333 +In 5.84198 0.01651 2.9296 -0.004371 0.004433 0.008905 +In 2.90195 5.82647 5.91283 0.009162 0.004073 0.001408 +In 5.83554 2.93314 5.88469 0.001703 0.007841 -0.003186 +In 5.8028 5.8374 2.94063 8.5e-5 -0.000671 0.009004 +In 2.89965 2.95157 8.78511 0.009431 -0.006871 0.010469 +In 2.97221 8.78017 2.93307 0.010404 0.002077 -0.011967 +In 8.78213 2.8922 2.92766 -0.006782 -0.015059 -0.011257 +In 2.9224 2.93513 2.92829 0.001724 0.000936 0.002889 +P 9.33956 8.22525 10.2683 0.009937 -0.006214 -0.017315 +P 10.27117 10.28589 10.45132 -0.012699 -0.013394 0.008864 +P 10.39725 7.16539 6.93254 0.002062 -0.005704 -0.032608 +P 7.20667 10.35647 7.1448 0.005668 -0.007449 0.002341 +P 7.27694 7.293 10.44657 0.013851 0.014523 0.011733 +P 1.45376 10.23626 7.31449 -0.005143 -0.005584 -0.005569 +P 1.45585 7.35783 10.2636 0.007447 0.000481 -0.000264 +P 10.24096 1.45862 7.32147 -0.003708 0.000158 -0.005652 +P 10.26034 7.30284 1.49437 0.003399 -0.002033 -0.006193 +P 7.32398 1.47 10.25602 -0.005568 0.010338 0.003227 +P 7.30968 10.25236 1.50002 -0.004745 0.004217 -0.00391 +P 10.25207 10.26891 4.35537 0.003534 0.005934 -0.004817 +P 10.20547 4.39579 10.26526 -0.005693 0.001225 -0.003513 +P 4.38419 10.23835 10.25617 -0.009192 0.001889 0.006841 +P 7.2937 7.31045 4.35689 -0.007493 -0.004327 -0.006876 +P 7.32605 4.40058 7.31582 0.001265 0.002787 -0.006722 +P 4.39309 7.3201 7.32175 0.000162 0.000676 -0.002374 +P 1.44669 1.44902 10.22503 -0.007135 0.003862 0.005347 +P 1.54168 10.3041 1.54124 -0.004438 -0.005217 -0.005511 +P 10.26747 1.49362 1.46794 -6.6e-5 -0.002029 -0.007795 +P 1.54731 7.28016 4.34504 -0.006869 0.004979 -0.001053 +P 1.39563 4.45079 7.40772 0.008724 0.018621 -0.019208 +P 7.2856 1.49587 4.38356 0.001352 -0.007605 0.007111 +P 4.38681 1.46708 7.35197 -0.004056 0.009459 -0.010092 +P 7.2539 4.31891 1.53607 0.01439 -0.007135 0.004878 +P 4.36116 7.29314 1.46578 -6.7e-5 0.007225 -0.004834 +P 10.28283 4.31105 4.34355 -0.00341 0.002591 0.006008 +P 4.36565 10.28059 4.38694 -0.000671 -0.010652 -0.000534 +P 4.40084 4.40786 10.22322 0.002456 0.005985 0.003563 +P 1.47382 1.49293 4.42323 -0.016394 -0.006918 0.007447 +P 1.46683 4.38721 1.44986 0.00214 -5.0e-6 -0.005719 +P 4.38236 1.47423 1.461 -0.005426 -0.000722 -0.002663 +P 4.36066 4.3833 4.42822 0.010282 0.006547 -0.007925 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59120638 stress="-0.78406 1.0832 -0.04195 1.0832 -0.79296 0.08879 -0.04195 0.08879 5.60602" pbc="T T T" +In 8.82738 8.73663 7.97102 0.01152 -0.013657 -0.003657 +In 11.6677 11.66824 8.78979 -0.003332 -0.005425 -0.004871 +In 0.11212 8.80829 0.13905 -0.006236 -0.006721 0.008486 +In 8.7514 0.05347 0.08051 -0.011939 -0.002666 -0.000487 +In 0.12138 8.82262 5.69567 -0.001529 0.003532 -0.004838 +In 11.57922 5.98138 8.8494 0.005011 -0.006714 -0.004567 +In 8.80367 0.07139 5.77651 -0.001205 -0.010049 0.000928 +In 8.75446 5.74556 0.13645 0.005002 0.003873 0.007592 +In 5.84559 0.00875 8.82895 -0.002039 0.001177 0.005739 +In 5.80199 8.81003 0.07931 0.002597 0.01081 -0.000125 +In 8.73933 5.73301 5.69734 -0.002424 0.00354 -0.009474 +In 5.78385 8.75722 5.77973 0.009946 0.002012 -0.001156 +In 5.89203 5.89377 8.78937 0.003906 0.004277 -0.000527 +In 2.92784 8.78186 8.77781 -0.001149 0.004687 0.000161 +In 8.78067 2.92591 8.77734 -0.000202 0.001368 0.003808 +In 8.79157 8.77056 2.92332 0.001103 -0.002904 0.004593 +In 2.92862 0.02577 -0.0111 0.000676 0.003502 0.006469 +In 0.00956 2.9362 11.68239 -0.001926 0.008108 0.003123 +In 0.0189 0.05032 2.93827 -0.001849 0.001357 0.004577 +In 2.92091 0.01906 5.88416 -0.007837 -0.001721 -0.00605 +In 0.02384 2.94692 5.90822 -0.00162 -0.004886 -0.004069 +In 2.91514 5.84589 11.68119 -0.002034 -0.000448 0.004923 +In 0.01515 5.84231 2.93878 8.5e-5 -0.004602 0.00196 +In 5.82755 2.92712 -0.01418 -0.003545 0.002799 0.008688 +In 5.84115 0.01705 2.93085 -0.004075 0.000483 0.004448 +In 2.90275 5.82787 5.91269 0.008601 0.001855 -0.006195 +In 5.83591 2.93358 5.88506 -0.000381 0.008092 -0.00811 +In 5.80281 5.83702 2.94004 0.001093 0.000956 0.002418 +In 2.90017 2.95132 8.78621 0.001377 -0.000842 0.008098 +In 2.97292 8.78042 2.93187 0.001928 -0.001418 -0.009521 +In 8.78181 2.89033 2.92689 0.001138 -0.014261 -0.003462 +In 2.9222 2.93486 2.92881 -0.001053 0.000931 0.005014 +P 9.34169 8.22352 10.26769 0.012203 -0.009184 -0.004769 +P 10.26948 10.28458 10.45115 -0.007911 -0.007532 0.00943 +P 10.39815 7.16427 6.93001 -0.002282 0.000731 -0.01418 +P 7.20721 10.35575 7.1462 0.003958 -0.0046 0.008287 +P 7.27867 7.295 10.44668 0.008182 0.007438 0.010676 +P 1.45324 10.23618 7.3143 -0.002032 -0.0053 -0.002421 +P 1.45658 7.35781 10.26335 -0.00087 0.002416 0.00088 +P 10.24083 1.45834 7.32156 -0.006774 0.001224 -0.003453 +P 10.26101 7.3019 1.49492 -0.001282 0.00093 -0.001746 +P 7.3229 1.4717 10.25635 -0.001116 0.003961 -0.00023 +P 7.309 10.2529 1.50013 -0.003052 0.002161 0.004285 +P 10.25276 10.26928 4.35527 -0.000656 0.003243 -0.004617 +P 10.20496 4.39592 10.26493 -0.004609 0.002706 -0.003 +P 4.38275 10.23901 10.25662 -0.003577 0.002277 0.000698 +P 7.29294 7.30963 4.35654 -0.001677 -0.000318 -0.0066 +P 7.32618 4.40117 7.31559 0.002059 0.000985 -0.005292 +P 4.39351 7.3205 7.32202 0.002224 0.004852 -0.003651 +P 1.4455 1.4484 10.22537 -0.002564 0.004288 0.000696 +P 1.54136 10.30395 1.54045 -0.005554 -0.003018 0.003401 +P 10.26763 1.49338 1.46633 -0.001239 -0.005923 -0.003074 +P 1.54687 7.281 4.34458 0.004728 0.003763 -0.001316 +P 1.39692 4.45134 7.40615 0.004594 0.008194 -0.009671 +P 7.28582 1.49515 4.38452 -0.000152 -0.004594 0.006453 +P 4.38606 1.4678 7.3512 -0.000887 0.005357 -0.007373 +P 7.25522 4.31796 1.53645 0.005481 0.002177 0.005545 +P 4.36133 7.29356 1.46481 0.007109 0.003604 -0.002358 +P 10.28189 4.31078 4.34338 -0.003032 -0.005738 0.000482 +P 4.36519 10.27939 4.3872 0.001856 -0.002351 0.002453 +P 4.40185 4.40869 10.22366 0.002407 0.004629 0.001574 +P 1.47269 1.49248 4.42457 -0.007714 -0.002018 -0.001283 +P 1.4668 4.38747 1.44953 0.004218 -0.003575 0.001416 +P 4.38207 1.47428 1.46053 -0.004481 0.000626 0.009012 +P 4.36149 4.38396 4.42778 0.002834 0.001543 -0.004168 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59165571 stress="-0.77451 1.1495 -0.03805 1.1495 -0.78535 0.10106 -0.03805 0.10106 5.64196" pbc="T T T" +In 8.82854 8.73537 7.97245 0.011568 -0.01447 -0.032363 +In 11.66684 11.6669 8.78892 -0.004104 -0.00049 0.005385 +In 0.11128 8.80802 0.13966 0.000341 -0.011304 0.001159 +In 8.7498 0.05348 0.07988 -0.010083 -0.001247 -0.002147 +In 0.12218 8.82303 5.69608 -0.00904 0.004203 -0.01322 +In 11.57977 5.98048 8.84881 0.008111 -0.003007 -0.009292 +In 8.8037 0.07046 5.7775 -0.000391 -0.013182 -0.001629 +In 8.75425 5.74582 0.13698 0.00798 0.001593 0.005341 +In 5.84415 0.01043 8.82967 0.000908 -0.00514 0.001636 +In 5.80193 8.8112 0.07858 0.001781 0.011171 0.00091 +In 8.73921 5.73258 5.69684 -0.007388 0.006945 -0.012126 +In 5.7851 8.75732 5.77996 0.006992 0.001041 0.000623 +In 5.89343 5.89496 8.78898 0.000467 0.003459 0.007251 +In 2.92754 8.78256 8.77689 0.000624 0.000564 0.00723 +In 8.78038 2.92617 8.77669 0.000303 -3.1e-5 0.007754 +In 8.79154 8.77015 2.92388 0.001689 -0.000318 0.000613 +In 2.92826 0.02613 -0.00993 -0.004852 0.004592 -0.002312 +In 0.00959 2.93697 11.6823 -0.00399 0.00832 -0.001322 +In 0.01912 0.05107 2.93808 -0.003336 -0.00247 0.000577 +In 2.92039 0.01835 5.88465 -0.004678 0.000473 -0.011526 +In 0.02234 2.94688 5.90825 0.005482 0.001818 -0.000106 +In 2.91539 5.8459 11.6817 -0.002754 0.001013 -0.001985 +In 0.01579 5.84136 2.94023 -0.002971 -0.003236 -0.003576 +In 5.82757 2.92781 -0.01251 -0.006476 0.006136 0.001617 +In 5.84023 0.01765 2.93222 -0.003843 -0.003827 -0.000325 +In 2.90362 5.82941 5.91254 0.008185 -0.000304 -0.014534 +In 5.83631 2.93407 5.88546 -0.002591 0.008526 -0.013354 +In 5.80281 5.8366 2.9394 0.002255 0.002655 -0.004843 +In 2.90074 2.95104 8.78741 -0.00728 0.005718 0.005749 +In 2.9737 8.78071 2.93056 -0.007257 -0.005205 -0.00697 +In 8.78147 2.88828 2.92604 0.009776 -0.01372 0.004924 +In 2.92197 2.93457 2.92938 -0.004122 0.000869 0.007499 +P 9.34402 8.22162 10.26702 0.014708 -0.012456 0.009002 +P 10.26761 10.28314 10.45097 -0.002648 -0.001142 0.010096 +P 10.39913 7.16304 6.92724 -0.007031 0.007779 0.005957 +P 7.20781 10.35495 7.14774 0.002068 -0.001476 0.014746 +P 7.28057 7.29719 10.4468 0.001991 -0.000348 0.009564 +P 1.45267 10.23609 7.31408 0.00137 -0.004965 0.001041 +P 1.45739 7.35779 10.26307 -0.009964 0.004485 0.002118 +P 10.24068 1.45802 7.32166 -0.010097 0.002359 -0.001068 +P 10.26174 7.30087 1.49552 -0.006383 0.004141 0.003099 +P 7.32171 1.47356 10.25672 0.003781 -0.003068 -0.00403 +P 7.30825 10.2535 1.50025 -0.001234 -5.4e-5 0.013222 +P 10.25351 10.26969 4.35517 -0.005237 0.000313 -0.004402 +P 10.20441 4.39607 10.26456 -0.0034 0.004346 -0.002478 +P 4.38118 10.23973 10.25711 0.002613 0.002692 -0.006026 +P 7.29211 7.30873 4.35616 0.004694 0.004072 -0.006304 +P 7.32633 4.40181 7.31533 0.002907 -0.000962 -0.00373 +P 4.39398 7.32093 7.32232 0.004511 0.009388 -0.00504 +P 1.44419 1.44772 10.22575 0.002494 0.004788 -0.00442 +P 1.54101 10.30378 1.53957 -0.006767 -0.000673 0.013201 +P 10.26781 1.49312 1.46457 -0.002547 -0.010183 0.002115 +P 1.54638 7.28192 4.34408 0.017427 0.002444 -0.001659 +P 1.39833 4.45195 7.40443 7.0e-5 -0.003182 0.000741 +P 7.28607 1.49437 4.38557 -0.001799 -0.001311 0.005688 +P 4.38524 1.46858 7.35036 0.002529 0.000925 -0.004398 +P 7.25666 4.31693 1.53687 -0.004209 0.012355 0.006304 +P 4.36151 7.29402 1.46375 0.014952 -0.000324 0.00038 +P 10.28086 4.31048 4.34319 -0.0026 -0.014864 -0.005618 +P 4.36469 10.27806 4.38748 0.004665 0.006706 0.005686 +P 4.40296 4.4096 10.22414 0.002348 0.003098 -0.000616 +P 1.47145 1.49199 4.42605 0.001715 0.003281 -0.010763 +P 1.46678 4.38776 1.44916 0.006492 -0.007459 0.009195 +P 4.38175 1.47434 1.46001 -0.00342 0.002096 0.02179 +P 4.36241 4.38468 4.42729 -0.005301 -0.003947 -2.8e-5 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59247081 stress="-0.75754 1.10555 -0.07498 1.10555 -0.76563 0.11398 -0.07498 0.11398 5.62593" pbc="T T T" +In 8.83044 8.73315 7.97081 0.00098 -0.004207 -0.008679 +In 11.66581 11.66581 8.7887 -0.005572 0.002786 0.007371 +In 0.11065 8.80684 0.14024 0.003903 -0.003919 0.002078 +In 8.74769 0.05338 0.0792 -0.007028 -0.00218 0.001102 +In 0.12204 8.82372 5.69526 -0.004691 -0.00071 -0.01378 +In 11.58089 5.97952 8.84755 0.006378 -0.000669 -0.009536 +In 8.80369 0.06861 5.77813 -0.004509 -0.007533 0.001185 +In 8.75477 5.74615 0.13786 0.004018 -0.00217 0.004037 +In 5.84309 0.0113 8.83038 0.001515 -0.001454 -0.004731 +In 5.80203 8.81307 0.07808 0.003171 0.009061 0.001241 +In 8.73848 5.73283 5.69541 -0.002128 0.000439 -0.010516 +In 5.78668 8.75749 5.78019 0.00454 0.005055 0.000922 +In 5.89457 5.89619 8.7893 0.001308 0.004234 0.004781 +In 2.92737 8.78316 8.77678 0.00168 -0.004717 0.006758 +In 8.78018 2.92638 8.77683 -0.001333 0.000272 0.003186 +In 8.79167 8.7698 2.92437 0.000671 0.002833 -0.003278 +In 2.92755 0.0268 -0.00921 -0.005949 0.003802 -0.001194 +In 0.00927 2.93829 11.68211 -0.00459 0.002293 -0.001767 +In 0.019 0.05145 2.93797 -0.004464 -0.002041 -0.001115 +In 2.91959 0.01783 5.88406 -0.000851 0.003534 -0.005917 +In 0.02163 2.94701 5.90827 0.005907 0.000976 0.003677 +In 2.91535 5.84599 11.68193 -0.000916 0.003585 -0.002891 +In 0.01604 5.84034 2.94106 -0.002248 0.00044 -0.002109 +In 5.82704 2.92888 -0.01106 -0.004015 0.002189 0.001201 +In 5.83918 0.01778 2.93326 -5.0e-6 -0.002739 0.002469 +In 2.90501 5.8306 5.91119 0.00577 -0.000954 -0.005469 +In 5.83641 2.93518 5.88464 -0.001731 0.003379 -0.005907 +In 5.803 5.8365 2.93848 -8.3e-5 0.002194 -0.001835 +In 2.90057 2.95131 8.78885 -0.002812 0.005848 -0.001905 +In 2.97369 8.78048 2.92893 0.002568 -3.5e-5 -0.00133 +In 8.78203 2.88551 2.92579 0.000929 -0.00925 0.003758 +In 2.92144 2.93441 2.93047 -0.003329 0.000469 0.007239 +P 9.34711 8.21907 10.26727 0.003475 -0.003501 -0.011181 +P 10.26592 10.28191 10.45169 0.000922 -0.002301 0.007373 +P 10.39931 7.16274 6.92558 0.00618 -0.006004 0.002157 +P 7.20846 10.3542 7.15021 0.004035 -0.003992 0.01315 +P 7.28223 7.29889 10.44771 0.002742 -0.001628 0.005957 +P 1.45233 10.23559 7.31401 -0.000696 -0.001098 0.000665 +P 1.45717 7.35815 10.26304 -0.008527 -0.000105 0.000265 +P 10.2397 1.45798 7.32164 -0.004596 0.000154 0.00016 +P 10.26178 7.30041 1.49626 -0.003165 0.002519 0.008914 +P 7.3211 1.47476 10.25666 -0.001855 -0.003765 -0.000467 +P 7.30756 10.25396 1.50147 0.001403 -0.000378 0.012813 +P 10.25366 10.27004 4.35471 -0.007262 -0.001936 -0.004827 +P 10.20369 4.39655 10.26407 0.001833 0.007432 -0.001344 +P 4.38017 10.24053 10.25698 0.003183 0.003516 -0.002028 +P 7.29185 7.30837 4.35532 0.00308 0.008388 -0.004743 +P 7.32669 4.40224 7.31481 0.000837 0.001124 0.000252 +P 4.39473 7.32206 7.32213 0.002677 0.004492 -0.000992 +P 1.44337 1.44759 10.22567 -0.000428 0.004362 -0.002698 +P 1.54016 10.30359 1.54001 -0.004962 0.000406 0.005745 +P 10.26773 1.49205 1.46336 -0.000442 -0.009268 -0.002619 +P 1.54749 7.28286 4.34354 0.006391 -0.003333 -0.001818 +P 1.39945 4.45215 7.40313 0.001539 -0.004215 0.001786 +P 7.2861 1.49364 4.38688 -0.001541 -0.00282 0.000551 +P 4.38482 1.46928 7.34932 0.001398 -0.000382 -0.000394 +P 7.25743 4.31717 1.53773 -0.000187 0.004206 0.005316 +P 4.36293 7.29435 1.46294 0.008459 -0.000348 -0.002568 +P 10.27983 4.30898 4.34256 0.001567 -0.007169 -0.002642 +P 4.3647 10.2776 4.38819 0.001084 0.001031 0.000612 +P 4.40402 4.41058 10.22447 -0.002852 0.002049 -0.002423 +P 1.47062 1.49188 4.42629 0.002151 0.004047 -0.010103 +P 1.46731 4.38735 1.44966 0.003949 -0.003835 0.006805 +P 4.38121 1.47456 1.46146 -0.002212 0.002923 0.014071 +P 4.36267 4.38492 4.4269 -0.005268 -0.001381 -0.004787 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.5928123 stress="-0.74416 1.07578 -0.10083 1.07578 -0.75028 0.12348 -0.10083 0.12348 5.61657" pbc="T T T" +In 8.83178 8.73158 7.96965 -0.006454 0.002981 0.007746 +In 11.66508 11.66504 8.78855 -0.006564 0.005203 0.008964 +In 0.1102 8.80601 0.14064 0.006459 0.001129 0.002736 +In 8.74619 0.05331 0.07873 -0.004805 -0.00287 0.003435 +In 0.12194 8.8242 5.69469 -0.001735 -0.004048 -0.014419 +In 11.58169 5.97885 8.84666 0.00522 0.001038 -0.009761 +In 8.80368 0.0673 5.77859 -0.007414 -0.003681 0.003127 +In 8.75514 5.74639 0.13848 0.00137 -0.004811 0.003176 +In 5.84234 0.01192 8.83087 0.001895 0.001163 -0.009171 +In 5.8021 8.8144 0.07773 0.004207 0.007622 0.001556 +In 8.73796 5.733 5.69439 0.001535 -0.003977 -0.00946 +In 5.78779 8.75761 5.78036 0.002901 0.007928 0.001141 +In 5.89537 5.89706 8.78952 0.001773 0.004672 0.003177 +In 2.92724 8.78358 8.7767 0.002415 -0.008372 0.006484 +In 8.78004 2.92652 8.77694 -0.002472 0.00048 0.000176 +In 8.79175 8.76955 2.92472 -3.5e-5 0.005129 -0.006151 +In 2.92706 0.02728 -0.00869 -0.006739 0.003269 -0.00053 +In 0.00904 2.93922 11.68198 -0.005047 -0.002018 -0.002062 +In 0.01892 0.05171 2.9379 -0.005344 -0.001842 -0.002264 +In 2.91902 0.01747 5.88364 0.001786 0.005744 -0.002195 +In 0.02113 2.9471 5.90828 0.006257 0.000432 0.006359 +In 2.91532 5.84605 11.68209 0.000301 0.005421 -0.003544 +In 0.01621 5.83962 2.94165 -0.001728 0.0029 -0.001009 +In 5.82666 2.92964 -0.01003 -0.002363 -0.000578 0.000886 +In 5.83844 0.01788 2.934 0.002569 -0.001962 0.004555 +In 2.90599 5.83144 5.91023 0.004095 -0.001507 0.000819 +In 5.83648 2.93597 5.88406 -0.001183 -0.000179 -0.000897 +In 5.80314 5.83643 2.93782 -0.001673 0.001941 0.000188 +In 2.90045 2.9515 8.78987 0.000197 0.006067 -0.007286 +In 2.97368 8.78032 2.92778 0.009424 0.003542 0.002603 +In 8.78243 2.88354 2.92562 -0.005241 -0.006056 0.00305 +In 2.92107 2.9343 2.93124 -0.002826 0.000224 0.007169 +P 9.34929 8.21727 10.26744 -0.004511 0.002858 -0.02531 +P 10.26473 10.28104 10.4522 0.003495 -0.003149 0.005415 +P 10.39943 7.16253 6.9244 0.015528 -0.015748 -0.000581 +P 7.20891 10.35367 7.15195 0.00548 -0.00582 0.011966 +P 7.28341 7.30009 10.44835 0.003309 -0.002587 0.003377 +P 1.4521 10.23524 7.31395 -0.002154 0.001646 0.000407 +P 1.45702 7.35841 10.26301 -0.007507 -0.003345 -0.001018 +P 10.23901 1.45795 7.32163 -0.000694 -0.001419 0.001046 +P 10.2618 7.30008 1.49678 -0.000885 0.00136 0.013036 +P 7.32066 1.47561 10.25663 -0.005802 -0.004295 0.002059 +P 7.30707 10.25428 1.50234 0.003258 -0.00061 0.012514 +P 10.25376 10.27029 4.35438 -0.008694 -0.00355 -0.005105 +P 10.20317 4.3969 10.26371 0.00554 0.009591 -0.000505 +P 4.37946 10.24109 10.25689 0.003622 0.004089 0.000799 +P 7.29168 7.30812 4.35473 0.00197 0.011444 -0.003613 +P 7.32694 4.40254 7.31444 -0.000628 0.002605 0.003065 +P 4.39526 7.32287 7.32199 0.001404 0.001028 0.001865 +P 1.4428 1.4475 10.22561 -0.002448 0.004075 -0.001476 +P 1.53956 10.30345 1.54032 -0.003672 0.001141 0.000523 +P 10.26768 1.4913 1.46251 0.001034 -0.008619 -0.005904 +P 1.54827 7.28352 4.34316 -0.00138 -0.007434 -0.001929 +P 1.40024 4.4523 7.40222 0.002544 -0.004991 0.00257 +P 7.28613 1.49313 4.38781 -0.001353 -0.003875 -0.003101 +P 4.38451 1.46977 7.34859 0.000621 -0.001329 0.002454 +P 7.25798 4.31734 1.53835 0.00263 -0.001533 0.00462 +P 4.36394 7.29458 1.46237 0.003869 -0.000365 -0.004614 +P 10.2791 4.30791 4.34211 0.004544 -0.001744 -0.000551 +P 4.3647 10.27727 4.38869 -0.001411 -0.002921 -0.002964 +P 4.40478 4.41127 10.2247 -0.006538 0.001285 -0.003684 +P 1.47003 1.49181 4.42646 0.0025 0.004592 -0.009626 +P 1.46769 4.38706 1.45001 0.002144 -0.001278 0.005137 +P 4.38082 1.47471 1.46249 -0.00134 0.003499 0.008643 +P 4.36286 4.38508 4.42663 -0.005259 0.000411 -0.008114 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59330858 stress="-0.75093 1.03483 -0.05852 1.03483 -0.75643 0.09866 -0.05852 0.09866 5.66259" pbc="T T T" +In 8.83211 8.73075 7.96958 0.006438 -0.009206 -0.012523 +In 11.66393 11.665 8.78931 -0.002365 0.001584 0.004358 +In 0.11052 8.80553 0.1412 -0.001099 -0.000559 0.003704 +In 8.74465 0.05298 0.07872 -0.002558 -0.005599 0.001327 +In 0.1217 8.82415 5.69288 0.001404 -0.00256 -0.004018 +In 11.58276 5.97847 8.84507 0.003806 -0.001791 -0.002524 +In 8.80296 0.06601 5.77921 -0.004494 6.9e-5 0.003787 +In 8.75553 5.74609 0.13924 0.002174 -9.0e-6 0.003761 +In 5.842 0.01247 8.83033 -0.000102 0.001456 -0.004164 +In 5.80256 8.81609 0.07763 0.005584 0.00401 0.000986 +In 8.73775 5.73274 5.69275 0.002471 -0.001778 -0.002986 +In 5.78887 8.75847 5.78059 3.0e-6 0.005628 0.00262 +In 5.89612 5.89813 8.78999 0.000383 0.002394 0.001892 +In 2.92739 8.78307 8.77727 -0.001069 -0.002147 0.002979 +In 8.7797 2.92667 8.77703 -0.000712 0.001635 0.00271 +In 8.79181 8.76988 2.92437 -0.000179 0.001859 -0.003514 +In 2.92605 0.02793 -0.00838 -0.001872 0.004089 0.001984 +In 0.00838 2.93969 11.68168 -0.001226 7.6e-5 0.00116 +In 0.01834 0.05172 2.93763 -0.004127 -0.001652 0.000273 +In 2.9188 0.01777 5.88312 -0.001256 0.002638 0.001347 +In 0.02138 2.9472 5.90891 0.002208 -0.003436 0.002151 +In 2.91532 5.84663 11.68186 -0.00278 0.001778 4.0e-5 +In 0.01617 5.83939 2.94197 0.00129 -0.001683 2.2e-5 +In 5.82616 2.93013 -0.00922 -0.003137 -0.000156 0.001365 +In 5.83816 0.01776 2.93497 -0.001399 1.0e-5 0.002719 +In 2.90709 5.83188 5.90962 0.000638 -0.001193 0.005731 +In 5.83641 2.93651 5.88356 -0.000966 0.000297 0.002175 +In 5.80308 5.83657 2.93738 0.001024 0.003323 0.001963 +In 2.90039 2.95222 8.78988 0.00266 -0.001193 -0.004419 +In 2.9746 8.78056 2.92722 0.004078 -0.00206 0.000205 +In 8.7822 2.88155 2.92579 0.001422 -0.003011 -0.001062 +In 2.92053 2.93424 2.93249 -0.001209 0.00195 -0.00159 +P 9.3504 8.21626 10.2651 0.000722 -0.00102 -0.005096 +P 10.26422 10.28012 10.45309 0.002303 -0.002619 0.006864 +P 10.40103 7.16084 6.9235 -0.000437 -0.001821 -0.006017 +P 7.20977 10.35273 7.15436 -0.00138 0.000344 0.001103 +P 7.28457 7.30069 10.44914 0.001694 -0.001932 0.005944 +P 1.45172 10.23516 7.31395 -0.003644 0.001159 -0.000516 +P 1.45618 7.35827 10.2629 -0.002881 -0.0037 -0.000547 +P 10.23845 1.45778 7.32173 -9.0e-5 -0.001417 -0.000403 +P 10.26173 7.29999 1.49842 0.001285 0.001411 0.000771 +P 7.31979 1.4758 10.2568 -0.004652 -0.001708 0.002286 +P 7.30703 10.25445 1.50417 -0.000128 0.002199 0.002449 +P 10.25299 10.27012 4.35365 -0.005482 0.000766 -0.000132 +P 10.20335 4.39807 10.26341 0.004382 0.004602 -0.00304 +P 4.3793 10.24189 10.2569 0.000995 0.004648 0.002078 +P 7.29174 7.30905 4.35396 -0.000309 0.005707 0.000239 +P 7.32706 4.40301 7.31448 -0.002266 0.003557 -0.00039 +P 4.39577 7.32354 7.32208 0.002558 -0.001238 0.000443 +P 1.44215 1.44784 10.22542 -0.000326 0.005671 -0.002168 +P 1.53877 10.30347 1.54059 0.00463 -6.0e-6 0.000865 +P 10.26774 1.48992 1.46133 -0.003374 -4.1e-5 -0.003135 +P 1.54869 7.28326 4.3427 0.001744 -0.004414 -0.004831 +P 1.40105 4.45192 7.40182 0.00487 0.000792 -0.001315 +P 7.28602 1.49238 4.38817 -0.002451 -0.003389 0.002295 +P 4.38436 1.47 7.3483 -8.8e-5 0.001327 -0.000397 +P 7.25862 4.31731 1.53923 0.000572 -0.00607 0.00179 +P 4.36503 7.29471 1.46152 -0.000347 0.003323 -0.005181 +P 10.27902 4.30699 4.34174 0.0049 -0.003942 -0.001243 +P 4.36457 10.27675 4.38876 0.000236 0.001201 0.001404 +P 4.40468 4.41189 10.22451 -0.002653 0.00041 -0.001894 +P 1.46986 1.4922 4.42565 -0.004133 -0.001549 5.1e-5 +P 1.46816 4.38673 1.45076 -0.001805 0.002037 -0.00315 +P 4.38042 1.47517 1.46406 -0.001123 -0.00091 -3.1e-5 +P 4.36248 4.38523 4.42564 0.001642 0.001858 -0.001554 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59341258 stress="-0.75323 1.01658 -0.03978 1.01658 -0.75854 0.08751 -0.03978 0.08751 5.68396" pbc="T T T" +In 8.83225 8.73038 7.96955 0.012238 -0.01488 -0.021644 +In 11.6634 11.66498 8.78965 -0.000763 -4.7e-5 0.002534 +In 0.11066 8.80531 0.14145 -0.004401 -0.001351 0.004221 +In 8.74396 0.05283 0.07872 -0.001792 -0.00691 0.000445 +In 0.1216 8.82413 5.69206 0.002801 -0.001975 0.000336 +In 11.58325 5.97829 8.84436 0.003281 -0.003075 0.000604 +In 8.80263 0.06542 5.77949 -0.003367 0.001483 0.004235 +In 8.75571 5.74596 0.13957 0.002582 0.002066 0.004105 +In 5.84184 0.01272 8.83009 -0.001068 0.001743 -0.002163 +In 5.80276 8.81685 0.07759 0.006306 0.0026 0.000776 +In 8.73765 5.73263 5.69201 0.002881 -0.000912 -0.00038 +In 5.78936 8.75886 5.78069 -0.001067 0.004833 0.003352 +In 5.89646 5.89861 8.7902 -0.0001 0.001538 0.001417 +In 2.92745 8.78284 8.77753 -0.002553 0.000376 0.001654 +In 8.77955 2.92673 8.77707 -0.000188 0.002255 0.003888 +In 8.79184 8.77002 2.92421 -0.000221 0.00064 -0.002594 +In 2.92559 0.02823 -0.00824 0.000122 0.004562 0.003148 +In 0.00809 2.9399 11.68155 0.000264 0.001105 0.00253 +In 0.01808 0.05173 2.9375 -0.003793 -0.001614 0.001317 +In 2.91869 0.0179 5.88289 -0.002647 0.001375 0.00281 +In 0.02149 2.94725 5.90919 0.000594 -0.005187 0.00052 +In 2.91533 5.84689 11.68176 -0.004125 0.000376 0.001528 +In 0.01615 5.83928 2.94212 0.002636 -0.003764 0.000516 +In 5.82594 2.93034 -0.00885 -0.00359 0.000113 0.001738 +In 5.83804 0.0177 2.93541 -0.003172 0.000808 0.002129 +In 2.90758 5.83209 5.90935 -0.000627 -0.000978 0.007836 +In 5.83638 2.93675 5.88333 -0.000877 0.000623 0.003414 +In 5.80305 5.83663 2.93718 0.002203 0.004014 0.00268 +In 2.90036 2.95255 8.78989 0.003787 -0.004375 -0.003237 +In 2.97501 8.78066 2.92696 0.001956 -0.004512 -0.000953 +In 8.7821 2.88066 2.92587 0.004377 -0.001931 -0.002845 +In 2.92028 2.93422 2.93305 -0.000543 0.002749 -0.005381 +P 9.35091 8.21581 10.26405 0.003096 -0.002788 0.004052 +P 10.26399 10.2797 10.45349 0.001787 -0.002407 0.007515 +P 10.40176 7.16008 6.9231 -0.00757 0.004393 -0.008503 +P 7.21016 10.3523 7.15544 -0.004472 0.003114 -0.003765 +P 7.28509 7.30096 10.44949 0.000992 -0.001658 0.007103 +P 1.45155 10.23512 7.31395 -0.004309 0.000936 -0.000936 +P 1.4558 7.3582 10.26285 -0.000781 -0.003882 -0.000337 +P 10.2382 1.45771 7.32177 0.000187 -0.001438 -0.001025 +P 10.2617 7.29994 1.49916 0.002277 0.001411 -0.004723 +P 7.3194 1.47588 10.25688 -0.004143 -0.000553 0.002391 +P 7.30702 10.25453 1.505 -0.00164 0.003452 -0.00207 +P 10.25264 10.27005 4.35332 -0.004026 0.002683 0.002097 +P 10.20343 4.39861 10.26328 0.003872 0.002349 -0.004162 +P 4.37923 10.24225 10.25691 -0.00018 0.004884 0.002659 +P 7.29177 7.30947 4.35361 -0.001333 0.003113 0.001972 +P 7.32712 4.40322 7.3145 -0.002989 0.003975 -0.00193 +P 4.39601 7.32385 7.32211 0.003088 -0.002269 -0.000171 +P 1.44186 1.44799 10.22534 0.000608 0.006366 -0.002473 +P 1.53842 10.30348 1.54072 0.008364 -0.000539 0.001009 +P 10.26777 1.4893 1.4608 -0.005342 0.003783 -0.001911 +P 1.54888 7.28315 4.34249 0.003146 -0.003065 -0.006129 +P 1.40141 4.45174 7.40164 0.005943 0.00336 -0.003064 +P 7.28597 1.49205 4.38833 -0.002938 -0.003201 0.004735 +P 4.38429 1.47009 7.34818 -0.000403 0.002512 -0.001696 +P 7.25892 4.3173 1.53963 -0.000326 -0.008135 0.00053 +P 4.36552 7.29477 1.46113 -0.002223 0.004968 -0.005446 +P 10.27899 4.30657 4.34157 0.005055 -0.004948 -0.001549 +P 4.36451 10.27651 4.38879 0.000986 0.003021 0.003366 +P 4.40464 4.41217 10.22442 -0.000902 1.9e-5 -0.001093 +P 1.46978 1.49238 4.42528 -0.007106 -0.004322 0.004418 +P 1.46838 4.38658 1.4511 -0.003578 0.003518 -0.00686 +P 4.38024 1.47537 1.46477 -0.001015 -0.0029 -0.003925 +P 4.36231 4.38531 4.4252 0.004745 0.002501 0.001386 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.5937509 stress="-0.74185 1.03258 -0.05513 1.03258 -0.74738 0.10822 -0.05513 0.10822 5.68316" pbc="T T T" +In 8.83378 8.72821 7.9672 -0.0013 -0.000928 -0.008682 +In 11.6625 11.66495 8.79046 0.001005 -0.00204 0.000904 +In 0.11041 8.80483 0.1423 0.001278 -5.3e-5 0.003776 +In 8.74268 0.05186 0.07876 -0.000101 -0.001032 -0.002968 +In 0.12172 8.82389 5.6908 0.004834 0.001107 -0.000343 +In 11.58436 5.9777 8.84329 -0.000134 -0.000693 -0.001995 +In 8.80176 0.06466 5.78039 -0.000107 0.003145 0.002553 +In 8.75626 5.74596 0.14055 0.001335 -0.001751 0.003436 +In 5.84148 0.0133 8.82948 -0.002709 0.001178 0.003143 +In 5.80376 8.81833 0.0776 0.001168 0.001232 -0.002193 +In 8.7378 5.73234 5.6908 -0.000833 -0.003434 -0.002738 +In 5.79001 8.75998 5.78121 -0.003646 4.3e-5 0.002183 +In 5.89698 5.89954 8.79068 8.5e-5 -0.000107 0.002831 +In 2.92728 8.78251 8.77812 -0.001532 0.004988 -0.001173 +In 8.77928 2.92708 8.77754 -0.001112 0.001107 0.002205 +In 8.79186 8.77032 2.92368 -0.000468 -0.001391 0.000472 +In 2.92488 0.02918 -0.00768 0.000403 0.002981 -0.001342 +In 0.00765 2.94034 11.68161 3.1e-5 0.001515 -4.1e-5 +In 0.01726 0.05157 2.93745 -0.001908 -0.002082 -0.001639 +In 2.91825 0.01826 5.88283 -0.003904 -0.001493 0.003529 +In 0.02174 2.94678 5.9097 -0.00093 -0.003201 0.000871 +In 2.9149 5.84734 11.68176 -0.000874 -0.00191 -0.000216 +In 0.0164 5.83872 2.9424 0.000691 -0.003304 -0.001034 +In 5.8252 2.9307 -0.00808 -0.00341 0.000458 -0.000912 +In 5.8375 0.0177 2.93633 -0.004137 0.00253 -1.5e-5 +In 2.9083 5.8323 5.90976 0.001357 0.00173 0.000967 +In 5.83624 2.93721 5.88334 0.000577 0.001602 0.001775 +In 5.80324 5.83715 2.93715 0.002866 0.003855 -0.001946 +In 2.90071 2.9526 8.78955 0.003892 -0.003378 -6.3e-5 +In 2.97587 8.78035 2.92646 0.001394 -0.002092 0.000498 +In 8.7824 2.87904 2.92569 0.001088 -0.001025 0.002094 +In 2.91984 2.93447 2.93337 -0.001063 0.001772 -0.004891 +P 9.35203 8.2148 10.26281 7.4e-5 -4.7e-5 -0.002377 +P 10.26381 10.27879 10.45492 -0.000277 -0.002593 0.002368 +P 10.40209 7.15934 6.92156 0.00504 -0.004986 -0.011362 +P 7.2103 10.35196 7.15676 0.002616 -0.002777 -0.001867 +P 7.28602 7.30121 10.45081 0.002665 -0.000233 0.003568 +P 1.45083 10.23515 7.31385 -0.002432 -0.001277 0.001513 +P 1.45511 7.35769 10.26273 0.000582 0.001752 0.001424 +P 10.23782 1.45744 7.32173 -0.001674 0.000789 0.003046 +P 10.26189 7.30002 1.49983 0.002821 -0.002384 -0.003262 +P 7.31834 1.47595 10.25725 0.000571 0.001382 0.001341 +P 7.30682 10.25502 1.50609 -0.004053 0.003456 -0.002455 +P 10.25166 10.27021 4.35303 1.1e-5 0.001577 0.005968 +P 10.20396 4.3997 10.26262 -0.000681 -0.002137 4.7e-5 +P 4.3791 10.24334 10.2572 -0.002313 0.001613 0.001326 +P 7.29167 7.31047 4.35327 5.2e-5 -0.000812 0.004569 +P 7.32688 4.40398 7.31432 0.000461 0.001963 -0.000838 +P 4.3967 7.32409 7.32215 0.000592 0.001707 0.001483 +P 1.44146 1.4489 10.22495 0.001474 0.002465 -7.0e-6 +P 1.53874 10.30343 1.54102 0.004557 -0.000756 0.001433 +P 10.26725 1.48871 1.45975 -0.00208 0.001828 -0.001941 +P 1.54951 7.28264 4.34151 0.003836 -0.000974 0.0003 +P 1.40262 4.45183 7.40103 0.000346 -0.000203 -0.002406 +P 7.28557 1.49118 4.38909 -0.00023 0.003493 0.003033 +P 4.38414 1.47052 7.34779 -0.000606 0.000625 -0.003756 +P 7.25934 4.31642 1.54032 -0.001217 -0.002129 -0.000559 +P 4.36607 7.29539 1.45995 0.000559 0.001377 -0.003243 +P 10.27947 4.30539 4.34115 0.001587 -0.003217 0.000373 +P 4.36452 10.27646 4.38919 -0.003461 0.002245 0.003668 +P 4.40447 4.41261 10.22416 0.000899 0.000131 0.001909 +P 1.4689 1.4922 4.42516 -0.002941 -0.003714 0.002914 +P 1.46834 4.38672 1.45091 -0.003365 0.002247 -0.006246 +P 4.37984 1.47539 1.46548 -0.000187 -0.001687 -0.00357 +P 4.36255 4.38568 4.42464 0.002935 0.001949 0.004562 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59382929 stress="-0.73614 1.03943 -0.06156 1.03943 -0.74186 0.1172 -0.06156 0.1172 5.68355" pbc="T T T" +In 8.83446 8.72725 7.96616 -0.006929 0.004762 -0.003561 +In 11.6621 11.66493 8.79082 0.001473 -0.002942 0.000493 +In 0.1103 8.80461 0.14267 0.003732 0.00036 0.003816 +In 8.74211 0.05143 0.07878 0.00026 0.00122 -0.004456 +In 0.12178 8.82378 5.69025 0.00579 0.002334 -0.001108 +In 11.58486 5.97743 8.84282 -0.001239 0.000125 -0.003562 +In 8.80137 0.06432 5.78079 0.001225 0.003769 0.001954 +In 8.75651 5.74597 0.14097 0.0009 -0.003449 0.003296 +In 5.84132 0.01356 8.82921 -0.003501 0.001046 0.005329 +In 5.8042 8.81898 0.07761 -0.000822 0.000971 -0.003499 +In 8.73787 5.73222 5.69027 -0.00237 -0.004672 -0.00428 +In 5.7903 8.76048 5.78144 -0.004653 -0.00186 0.001773 +In 5.89721 5.89995 8.7909 0.000297 -0.000652 0.003568 +In 2.92721 8.78237 8.77838 -0.001164 0.006851 -0.002109 +In 8.77917 2.92723 8.77776 -0.001697 0.000814 0.001752 +In 8.79187 8.77045 2.92345 -0.00057 -0.002106 0.00145 +In 2.92457 0.0296 -0.00744 0.000264 0.002664 -0.003103 +In 0.00746 2.94054 11.68163 -0.000282 0.001903 -0.001117 +In 0.0169 0.05149 2.93743 -0.001444 -0.002385 -0.002966 +In 2.91805 0.01842 5.8828 -0.004641 -0.002625 0.003823 +In 0.02184 2.94657 5.90992 -0.001452 -0.00256 0.001273 +In 2.9147 5.84754 11.68176 0.000343 -0.002691 -0.000959 +In 0.01651 5.83847 2.94252 -5.9e-5 -0.003329 -0.001631 +In 5.82488 2.93086 -0.00774 -0.003648 0.000779 -0.001775 +In 5.83726 0.0177 2.93674 -0.004786 0.003261 -0.000632 +In 2.90861 5.8324 5.90993 0.002583 0.003046 -0.001848 +In 5.83618 2.93741 5.88334 0.001167 0.002255 0.001038 +In 5.80332 5.83739 2.93713 0.003293 0.0041 -0.003999 +In 2.90087 2.95262 8.7894 0.004066 -0.002982 0.001209 +In 2.97625 8.78021 2.92624 0.001291 -0.001082 0.001055 +In 8.78253 2.87832 2.92561 -0.000282 -0.00098 0.004228 +In 2.91964 2.93458 2.93351 -0.001491 0.001472 -0.004559 +P 9.35252 8.21435 10.26226 -0.001248 0.001152 -0.005204 +P 10.26374 10.27838 10.45555 -0.001178 -0.002707 9.0e-5 +P 10.40224 7.15902 6.92088 0.010626 -0.009142 -0.012666 +P 7.21036 10.35181 7.15734 0.00576 -0.005392 -0.001045 +P 7.28643 7.30133 10.45139 0.003447 0.000394 0.002007 +P 1.4505 10.23517 7.31381 -0.001578 -0.002258 0.002578 +P 1.45481 7.35746 10.26267 0.001207 0.004223 0.002182 +P 10.23765 1.45733 7.32171 -0.002478 0.001751 0.004832 +P 10.26198 7.30006 1.50012 0.003077 -0.00407 -0.002637 +P 7.31787 1.47599 10.25742 0.002659 0.002221 0.000859 +P 7.30674 10.25524 1.50657 -0.005106 0.003447 -0.00265 +P 10.25123 10.27028 4.3529 0.001807 0.001087 0.007658 +P 10.2042 4.40018 10.26233 -0.002676 -0.004129 0.001883 +P 4.37904 10.24382 10.25733 -0.003229 0.000166 0.000722 +P 7.29163 7.31091 4.35311 0.000673 -0.002555 0.005691 +P 7.32678 4.40431 7.31424 0.001991 0.001067 -0.000369 +P 4.39701 7.32419 7.32217 -0.000485 0.003454 0.002208 +P 1.44128 1.44931 10.22477 0.001872 0.000738 0.001068 +P 1.53889 10.30341 1.54115 0.002903 -0.000859 0.001607 +P 10.26702 1.48846 1.45929 -0.000631 0.000962 -0.001971 +P 1.54979 7.28242 4.34108 0.004165 -5.5e-5 0.003116 +P 1.40316 4.45187 7.40076 -0.002099 -0.001773 -0.002128 +P 7.2854 1.49079 4.38942 0.000976 0.006429 0.002285 +P 4.38407 1.47071 7.34762 -0.000683 -0.000207 -0.004669 +P 7.25953 4.31603 1.54063 -0.001595 0.000502 -0.001058 +P 4.36631 7.29567 1.45942 0.001795 -0.000211 -0.002287 +P 10.27968 4.30486 4.34096 7.6e-5 -0.002477 0.001201 +P 4.36452 10.27644 4.38937 -0.0054 0.001895 0.003798 +P 4.4044 4.41281 10.22405 0.001716 0.000164 0.003228 +P 1.46852 1.49212 4.42511 -0.001104 -0.003462 0.002251 +P 1.46832 4.38678 1.45082 -0.003258 0.001681 -0.005991 +P 4.37967 1.47539 1.46579 0.000182 -0.001155 -0.003428 +P 4.36265 4.38585 4.4244 0.002164 0.001704 0.005949 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.52622272 stress="-0.65737 1.58703 0.02173 1.58703 -0.66105 -0.01282 0.02173 -0.01282 5.66752" pbc="T T T" +In 8.82151 8.73973 7.96971 0.02455 -0.019023 -0.001417 +In 11.67811 11.67388 8.78228 -0.015719 0.000961 -0.011647 +In 0.11874 8.81694 0.15882 -0.030347 -0.033487 -0.03981 +In 8.76362 0.0538 0.10011 -0.01978 0.003804 -0.031196 +In 0.12369 8.81799 5.67159 -0.025283 0.023189 0.105287 +In 11.55754 6.00337 8.85823 0.058225 -0.070734 -0.056675 +In 8.79999 0.08087 5.74981 0.000479 -0.019419 0.09476 +In 8.74574 5.73709 0.15695 0.060551 0.053011 -0.073056 +In 5.85822 11.7028 8.82859 -0.013355 0.015163 -0.029757 +In 5.8008 8.79821 0.09962 0.006148 0.024012 -0.043239 +In 8.74325 5.73069 5.67308 -0.032024 0.033862 0.11671 +In 5.77382 8.76083 5.75161 0.041544 -0.024487 0.11857 +In 5.8873 5.88346 8.78223 -0.009098 0.014486 -0.008284 +In 2.9259 8.78326 8.77897 0.015699 -0.007719 -0.019448 +In 8.77967 2.92639 8.78013 0.004124 0.002015 -0.019625 +In 8.79378 8.76801 2.93651 -0.00738 0.006869 -0.116783 +In 2.93403 0.01872 0.00259 -0.011859 0.005344 -0.033343 +In 0.00142 2.92878 11.70613 0.005385 0.032983 -0.054686 +In 0.0101 0.03376 2.94629 0.030506 0.061977 -0.077253 +In 2.92091 0.01019 5.86382 -0.028429 0.056897 0.094006 +In 0.01178 2.93536 5.87412 0.123562 0.042354 0.185162 +In 2.91572 5.8556 11.70329 0.000625 -0.034201 -0.053206 +In 0.00506 5.85025 2.94901 0.030772 0.000362 -0.147823 +In 5.83955 2.92706 0.00216 -0.061485 -0.043779 -0.076254 +In 5.8444 0.01162 2.93882 0.02375 0.033059 -0.096353 +In 2.901 5.83559 5.89006 0.018133 -0.08611 0.107118 +In 5.84531 2.93276 5.86602 -0.03956 0.00465 0.056441 +In 5.81901 5.84459 2.94773 -0.088127 -0.007594 -0.038241 +In 2.91097 2.93695 8.78335 -0.074199 0.118017 -0.08866 +In 2.97266 8.77584 2.95105 -0.01595 0.027429 -0.122578 +In 8.77682 2.92277 2.93382 0.037531 -0.155102 -0.04741 +In 2.92766 2.93784 2.92157 -0.024209 -0.010875 0.013135 +P 9.32201 8.23941 10.27444 0.025318 -0.023854 -0.042906 +P 10.29106 10.29741 10.46055 -0.065836 -0.047724 0.016765 +P 10.39152 7.16966 6.9111 -0.00611 0.018007 0.081379 +P 7.20638 10.35475 7.1161 0.001151 0.012097 0.060164 +P 7.26359 7.26979 10.46078 0.047851 0.075097 0.002222 +P 1.45224 10.23029 7.29886 0.008553 0.004394 0.023433 +P 1.45491 7.36344 10.27322 0.007908 -0.007852 0.003496 +P 10.2353 1.4566 7.31083 0.008596 0.007948 0.006686 +P 10.25631 7.30418 1.50453 0.003096 0.006774 -0.072929 +P 7.32855 1.46543 10.26436 0.001872 0.006701 0.001226 +P 7.31335 10.24743 1.51431 -0.005708 0.009312 -0.067298 +P 10.24784 10.26444 4.34725 0.008429 0.010081 0.09197 +P 10.19974 4.39698 10.27516 0.019513 -0.019695 0.016582 +P 4.38907 10.2323 10.26364 -0.006487 0.000279 0.00394 +P 7.29681 7.31315 4.34664 -0.005403 -0.001433 0.096776 +P 7.33225 4.40188 7.30012 -0.001743 -0.012443 0.030817 +P 4.39589 7.32543 7.31052 -0.025041 -0.016087 0.007354 +P 1.44836 1.44796 10.23763 -0.00716 0.001161 0.001733 +P 1.55351 10.29908 1.56867 -0.063648 0.041212 -0.13214 +P 10.25575 1.50253 1.50736 0.06038 -0.057683 -0.168655 +P 1.54388 7.28117 4.32182 -0.009766 -0.031567 0.171134 +P 1.38298 4.46085 7.39129 0.061883 -0.108473 0.037139 +P 7.29307 1.50887 4.35584 -0.05222 -0.07459 0.15025 +P 4.40111 1.45212 7.33231 -0.046743 0.049889 0.048751 +P 7.2508 4.31566 1.55849 -0.027593 0.080439 -0.137135 +P 4.35736 7.29887 1.50159 0.057027 -0.060803 -0.178283 +P 10.28393 4.3165 4.32431 0.007707 0.008568 0.140724 +P 4.35752 10.27954 4.3665 0.073263 0.03044 0.133123 +P 4.40366 4.40641 10.23797 -0.027651 0.004524 -0.014907 +P 1.47182 1.47972 4.4023 0.03481 0.076018 0.080369 +P 1.45741 4.39611 1.46626 0.033521 -0.037318 -0.073698 +P 4.38973 1.46854 1.4694 -0.013303 0.023499 -0.03533 +P 4.37439 4.38782 4.40926 -0.081248 -0.014828 0.112802 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59406436 stress="-0.7309 1.03116 -0.05319 1.03116 -0.73547 0.09957 -0.05319 0.09957 5.67343" pbc="T T T" +In 8.83465 8.7264 7.96424 0.00932 -0.010595 0.000447 +In 11.66168 11.66457 8.7914 0.000179 -0.000878 0.001251 +In 0.11058 8.80434 0.14366 0.004109 0.001918 0.001147 +In 8.74132 0.05094 0.07829 0.001776 0.003443 -0.002683 +In 0.12253 8.82389 5.68931 0.004288 0.001621 -0.000796 +In 11.58543 5.97706 8.84172 -0.002457 0.001477 -3.7e-5 +In 8.80094 0.06427 5.78159 0.001763 0.00473 0.000481 +In 8.75697 5.74557 0.14198 -0.000249 -0.004041 -0.000179 +In 5.84068 0.01405 8.82943 0.000218 -0.000229 0.001677 +In 5.80475 8.82005 0.07721 -0.003533 -0.001155 -0.004161 +In 8.73769 5.7315 5.68899 -0.001009 -0.004255 -0.001936 +In 5.79018 8.76099 5.78198 -0.00326 -0.001957 -0.001304 +In 5.89758 5.90048 8.79162 0.001299 0.000385 0.001769 +In 2.92697 8.78295 8.77851 -0.000153 0.003298 -0.00061 +In 8.7788 2.92755 8.77827 -0.002309 0.000897 -0.000729 +In 8.79181 8.7704 2.92328 3.6e-5 -0.000488 0.002202 +In 2.92415 0.03053 -0.00744 -0.001558 -0.001448 -0.002477 +In 0.00714 2.94105 11.68154 -0.001539 -0.001617 -0.003521 +In 0.01621 0.05111 2.93705 -0.000491 -0.00145 -0.002154 +In 2.91723 0.01835 5.88319 -0.005027 -0.002303 0.003401 +In 0.02183 2.94596 5.91039 -0.001784 -0.00191 0.001311 +In 2.91447 5.84752 11.68164 0.001794 0.001168 -0.002473 +In 0.01667 5.83772 2.94252 0.00054 5.9e-5 0.002013 +In 5.82398 2.93118 -0.00745 0.001784 -0.000378 -0.001153 +In 5.83637 0.01808 2.93726 -0.001702 0.003293 0.0028 +In 2.90937 5.83289 5.90998 0.001839 0.001384 6.4e-5 +In 5.83622 2.93796 5.88346 0.001799 0.002819 0.001505 +In 5.80382 5.8382 2.93665 0.000811 0.000446 -0.001525 +In 2.90157 2.95231 8.78933 0.000966 0.001782 1.0e-5 +In 2.97695 8.77988 2.92604 0.002136 -0.00075 0.001193 +In 8.7827 2.87716 2.92598 -0.001568 0.002103 0.000834 +In 2.91918 2.93491 2.93319 -0.001033 0.001175 0.001722 +P 9.3531 8.21383 10.26086 0.000368 -0.00065 -0.010871 +P 10.26349 10.27748 10.45649 -0.000206 -0.002328 -0.001833 +P 10.40369 7.15749 6.91842 0.000998 -0.000207 -0.002798 +P 7.21111 10.35096 7.15807 -0.006124 0.005907 -0.000883 +P 7.28743 7.30153 10.45247 0.002635 0.000353 0.000273 +P 1.44985 10.23493 7.31404 -0.000773 -0.00042 0.002592 +P 1.45451 7.35762 10.26285 0.001729 0.003322 -0.001292 +P 10.23712 1.45736 7.32224 -0.000603 0.001123 0.006826 +P 10.26246 7.29964 1.50025 5.5e-5 -0.00146 0.0015 +P 7.31749 1.47629 10.25776 -5.8e-5 0.002794 -0.000953 +P 7.30602 10.25595 1.50696 -0.001398 0.001215 0.000898 +P 10.25081 10.27052 4.35359 0.002117 -0.000873 0.002353 +P 10.20424 4.4004 10.26213 -0.002576 -0.000839 0.00147 +P 4.37859 10.24455 10.2576 -0.002878 -0.001314 -0.000582 +P 7.29165 7.31125 4.35355 -0.000775 -0.001174 0.002449 +P 7.32686 4.40493 7.31408 0.001671 -0.000346 0.003288 +P 4.3974 7.32474 7.32245 -0.002911 0.002095 0.006371 +P 1.44124 1.44998 10.22464 -0.000594 -0.001928 0.000587 +P 1.53944 10.30328 1.54153 0.001278 0.001613 0.000478 +P 10.26661 1.48819 1.45839 0.001068 -0.000958 -0.00046 +P 1.55068 7.28208 4.34081 0.000336 -1.0e-6 9.8e-5 +P 1.40369 4.45171 7.40012 0.000769 -0.00375 0.000896 +P 7.28526 1.49097 4.39018 -0.000938 0.001996 -1.2e-5 +P 4.38389 1.47096 7.34684 0.001777 -0.003422 -0.001746 +P 7.25962 4.31552 1.54095 -0.001033 -9.6e-5 0.000705 +P 4.36686 7.29604 1.45839 0.001232 -0.001385 -0.00065 +P 10.28 4.30381 4.34082 -0.000293 -0.001308 9.0e-6 +P 4.3639 10.27663 4.39007 -0.002948 0.00054 0.00164 +P 4.40449 4.41311 10.22426 0.000329 -0.000129 0.000285 +P 1.46782 1.49161 4.4253 0.001867 -7.5e-5 -0.003547 +P 1.46792 4.38706 1.45 0.000316 -0.000925 -0.000567 +P 4.37943 1.47527 1.46585 -0.001618 0.002903 -0.001192 +P 4.36305 4.38629 4.42473 0.000197 0.001182 -0.003422 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59411128 stress="-0.72745 1.02835 -0.04991 1.02835 -0.73162 0.09277 -0.04991 0.09277 5.67064" pbc="T T T" +In 8.83472 8.72606 7.96347 0.015838 -0.016879 0.001663 +In 11.66152 11.66442 8.79163 -0.000511 -0.000236 0.001808 +In 0.11068 8.80423 0.14405 0.004347 0.002404 0.000426 +In 8.741 0.05075 0.0781 0.002164 0.00418 -0.002094 +In 0.12283 8.82393 5.68893 0.00394 0.00135 -0.000991 +In 11.58566 5.97691 8.84128 -0.002725 0.001878 0.000965 +In 8.80078 0.06424 5.78191 0.001817 0.005046 0.00017 +In 8.75715 5.74541 0.14238 -0.000539 -0.004402 -0.001276 +In 5.84043 0.01425 8.82951 0.001416 -0.000497 0.000248 +In 5.80497 8.82047 0.07705 -0.00448 -0.001761 -0.004517 +In 8.73762 5.73121 5.68848 -0.000461 -0.004203 -0.001191 +In 5.79014 8.76119 5.7822 -0.00269 -0.00185 -0.002399 +In 5.89772 5.90068 8.79191 0.001883 0.001008 0.001331 +In 2.92687 8.78318 8.77857 0.000149 0.002138 5.1e-5 +In 8.77866 2.92768 8.77847 -0.002732 0.001075 -0.001506 +In 8.79179 8.77038 2.92321 0.000272 0.000152 0.00242 +In 2.92398 0.03089 -0.00744 -0.002392 -0.002861 -0.002225 +In 0.00702 2.94125 11.6815 -0.002193 -0.002771 -0.004523 +In 0.01593 0.05096 2.9369 -0.000408 -0.001262 -0.002017 +In 2.9169 0.01832 5.88335 -0.005428 -0.00219 0.00336 +In 0.02183 2.94572 5.91058 -0.001923 -0.001927 0.001531 +In 2.91437 5.84751 11.6816 0.002249 0.002682 -0.003117 +In 0.01673 5.83742 2.94252 0.000875 0.001072 0.003451 +In 5.82363 2.9313 -0.00734 0.003842 -0.0008 -0.000859 +In 5.83601 0.01823 2.93746 -0.000776 0.00342 0.004357 +In 2.90967 5.83309 5.91 0.001859 0.000924 0.000854 +In 5.83624 2.93818 5.88351 0.002099 0.003301 0.001762 +In 5.80402 5.83852 2.93646 3.8e-5 -0.000682 -0.000749 +In 2.90185 2.95219 8.7893 2.5e-5 0.003552 -0.000516 +In 2.97723 8.77975 2.92595 0.002625 -0.000672 0.00119 +In 8.78276 2.8767 2.92613 -0.002024 0.002959 -0.000418 +In 2.919 2.93504 2.93306 -0.001039 0.001191 0.004055 +P 9.35333 8.21362 10.2603 0.001009 -0.001369 -0.013131 +P 10.26339 10.27712 10.45686 0.000179 -0.002214 -0.002601 +P 10.40426 7.15688 6.91744 -0.002768 0.003285 0.001082 +P 7.21141 10.35063 7.15836 -0.010814 0.010366 -0.000822 +P 7.28783 7.30162 10.4529 0.002349 0.000337 -0.000418 +P 1.44959 10.23484 7.31414 -0.00044 0.000297 0.00259 +P 1.45439 7.35768 10.26292 0.001946 0.002964 -0.00267 +P 10.23691 1.45737 7.32246 0.000141 0.000868 0.007607 +P 10.26265 7.29947 1.5003 -0.001128 -0.000447 0.003134 +P 7.31734 1.47641 10.2579 -0.001127 0.003019 -0.001678 +P 7.30574 10.25624 1.50712 7.0e-5 0.00033 0.00229 +P 10.25064 10.27061 4.35387 0.002261 -0.001656 0.000243 +P 10.20425 4.40049 10.26204 -0.002536 0.000449 0.001296 +P 4.37841 10.24483 10.25771 -0.002736 -0.001898 -0.001114 +P 7.29165 7.31139 4.35373 -0.001333 -0.000644 0.001145 +P 7.32689 4.40517 7.31402 0.001556 -0.000917 0.004723 +P 4.39756 7.32496 7.32257 -0.003863 0.001561 0.008003 +P 1.44123 1.45025 10.22459 -0.001556 -0.002991 0.000387 +P 1.53965 10.30323 1.54168 0.000629 0.002579 2.0e-5 +P 10.26644 1.48809 1.45803 0.001748 -0.001735 0.000119 +P 1.55104 7.28195 4.3407 -0.001151 1.8e-5 -0.001101 +P 1.40391 4.45165 7.39987 0.001906 -0.004539 0.00208 +P 7.2852 1.49105 4.39047 -0.001685 0.000248 -0.000923 +P 4.38382 1.47106 7.34653 0.002752 -0.004696 -0.000589 +P 7.25966 4.31531 1.54108 -0.000805 -0.000328 0.001393 +P 4.36709 7.29619 1.45798 0.001031 -0.001859 -2.0e-5 +P 10.28013 4.30339 4.34076 -0.000438 -0.000874 -0.000477 +P 4.36366 10.2767 4.39035 -0.001981 -8.0e-6 0.000781 +P 4.40452 4.41323 10.22434 -0.000205 -0.000254 -0.000882 +P 1.46755 1.4914 4.42538 0.003037 0.001251 -0.005842 +P 1.46776 4.38718 1.44968 0.001739 -0.001969 0.001577 +P 4.37934 1.47522 1.46587 -0.00233 0.004507 -0.000313 +P 4.36321 4.38646 4.42486 -0.000569 0.00098 -0.00713 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59427402 stress="-0.73737 1.01839 -0.04884 1.01839 -0.74114 0.0981 -0.04884 0.0981 5.70071" pbc="T T T" +In 8.83607 8.72415 7.9622 -0.001875 0.001611 -0.012451 +In 11.66118 11.66414 8.79219 -0.001438 0.000503 0.00261 +In 0.11122 8.80422 0.1448 0.000935 0.001576 -0.001166 +In 8.74059 0.05072 0.07759 0.000924 0.002306 -5.3e-5 +In 0.12367 8.82412 5.68818 0.001538 0.000257 6.0e-6 +In 11.58587 5.97679 8.84056 -0.001665 0.001616 0.003124 +In 8.80061 0.06459 5.78251 0.000955 0.002561 0.000724 +In 8.75745 5.74479 0.14302 -0.001452 -0.000841 -0.001426 +In 5.84008 0.01457 8.82969 0.0022 -0.001223 -0.000172 +In 5.80503 8.82111 0.07642 -0.002726 -0.001223 -0.001582 +In 8.73746 5.73036 5.68746 0.000207 -0.001895 0.00142 +In 5.78985 8.76142 5.78241 -0.001315 -0.00044 -0.000217 +In 5.89814 5.90114 8.79254 0.001397 0.00186 0.000754 +In 2.92671 8.78376 8.77867 -0.000345 -6.2e-5 0.00156 +In 8.77818 2.92799 8.77872 -0.001438 0.000953 -0.000482 +In 8.79177 8.77036 2.92327 -0.000131 0.001363 0.001959 +In 2.92348 0.03134 -0.00761 -0.0012 -0.003179 0.000323 +In 0.00662 2.94141 11.68109 -0.001233 -0.00331 -0.002812 +In 0.0154 0.05059 2.93647 0.000715 -0.000219 -5.3e-5 +In 2.91589 0.0181 5.8839 -0.003515 -5.0e-6 0.000743 +In 0.02167 2.94514 5.91104 -0.000481 -0.002572 0.000672 +In 2.91437 5.8477 11.68128 0.000937 0.003293 -0.002219 +In 0.01691 5.83696 2.94278 0.000965 0.001747 0.002613 +In 5.82327 2.93147 -0.00719 0.004619 -0.00072 0.000447 +In 5.8353 0.01876 2.93817 -0.000373 0.001805 0.002865 +In 2.91037 5.83351 5.9101 0.000912 -0.001194 0.002441 +In 5.83643 2.93883 5.88374 -1.3e-5 0.002695 0.000719 +In 5.80439 5.83906 2.93605 -0.000748 -0.002021 0.000676 +In 2.90236 2.95224 8.7892 -0.000339 0.001276 -0.000964 +In 2.97794 8.77947 2.9259 0.001863 0.000505 -0.000507 +In 8.78273 2.87608 2.92637 -0.001728 0.00181 -0.003458 +In 2.91859 2.93538 2.93314 0.000192 0.000863 0.0041 +P 9.35383 8.21314 10.25828 0.005188 -0.00529 0.0007 +P 10.26322 10.2763 10.45734 0.000885 -0.00233 -0.002215 +P 10.4051 7.15602 6.91574 0.000506 -0.000856 -0.001084 +P 7.21113 10.35081 7.15883 0.00055 -0.001072 0.001944 +P 7.28874 7.30179 10.45365 0.002204 -0.000735 -0.001123 +P 1.44909 10.23469 7.3145 -0.001418 0.001085 0.002412 +P 1.45432 7.35802 10.26284 0.000528 0.000934 -0.003842 +P 10.23654 1.45746 7.32342 0.001543 0.000151 0.00503 +P 10.26291 7.29913 1.50063 -0.002111 0.001512 0.002985 +P 7.31698 1.47686 10.25802 -0.001959 0.001367 -0.002395 +P 7.30522 10.25678 1.50758 0.001159 -0.000671 0.001941 +P 10.2505 10.27065 4.35439 0.001228 -0.000656 -0.002046 +P 10.20408 4.40069 10.26199 -0.001259 0.001758 -0.001333 +P 4.37786 10.24521 10.25782 -0.000852 -0.000246 -0.002073 +P 7.29156 7.3116 4.35413 -0.001589 -0.000615 -0.001089 +P 7.32707 4.40554 7.31427 -8.0e-6 0.000448 0.004142 +P 4.39754 7.32549 7.32338 -0.002371 -0.000593 0.005625 +P 1.44108 1.45051 10.22452 -0.001355 -0.002736 -0.001994 +P 1.5401 10.30334 1.54196 0.000807 0.001583 0.000689 +P 10.26628 1.48776 1.45739 0.001175 -0.000352 0.001865 +P 1.5516 7.28171 4.34042 -0.001458 2.4e-5 -0.00141 +P 1.40444 4.4512 7.39956 0.001101 -0.001498 0.001892 +P 7.28497 1.4912 4.39095 -0.000645 -0.000115 -0.00118 +P 4.3839 1.47088 7.34591 0.001598 -0.002797 0.001894 +P 7.25966 4.31492 1.54142 -0.000332 1.8e-5 0.00113 +P 4.36757 7.29633 1.45723 0.000251 -0.00166 0.000835 +P 10.28033 4.30256 4.34063 0.000362 -0.000465 -0.000457 +P 4.36306 10.27684 4.39092 -0.000763 -0.000249 -0.000547 +P 4.40457 4.41344 10.22443 0.000814 -0.000409 -0.002126 +P 1.46727 1.49112 4.42506 0.00122 0.001715 -0.004642 +P 1.4676 4.38723 1.44921 0.002165 -0.001936 0.002468 +P 4.37899 1.47547 1.46589 -0.002959 0.004138 0.000735 +P 4.36346 4.38686 4.42455 -0.000552 0.000851 -0.006926 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59430604 stress="-0.74036 1.01475 -0.04834 1.01475 -0.74396 0.09988 -0.04834 0.09988 5.71276" pbc="T T T" +In 8.83659 8.72342 7.96171 -0.008561 0.008545 -0.018022 +In 11.66105 11.66403 8.79241 -0.001873 0.000675 0.003071 +In 0.11142 8.80421 0.14509 -0.000223 0.001233 -0.001563 +In 8.74043 0.05071 0.07739 0.000329 0.00156 0.000581 +In 0.124 8.82419 5.68788 0.000874 -0.000117 0.000185 +In 11.58595 5.97674 8.84028 -0.001219 0.001491 0.003797 +In 8.80054 0.06472 5.78274 0.000572 0.001744 0.001125 +In 8.75756 5.74455 0.14326 -0.001711 0.00036 -0.001323 +In 5.83994 0.01469 8.82976 0.002367 -0.001386 -0.000257 +In 5.80505 8.82135 0.07618 -0.002027 -0.000835 -0.000634 +In 8.7374 5.73004 5.68707 0.000421 -0.001248 0.002164 +In 5.78974 8.76151 5.78249 -0.00089 0.000165 0.000666 +In 5.8983 5.90132 8.79278 0.001346 0.002296 0.000698 +In 2.92664 8.78399 8.77871 -0.000566 -0.000806 0.002147 +In 8.778 2.92811 8.77882 -0.001031 0.000953 -4.9e-5 +In 8.79176 8.77035 2.92329 -0.000305 0.001811 0.001818 +In 2.92329 0.03152 -0.00767 -0.000818 -0.00323 0.001275 +In 0.00647 2.94147 11.68093 -0.000914 -0.003487 -0.002219 +In 0.01519 0.05044 2.9363 0.000983 6.5e-5 0.000558 +In 2.9155 0.01802 5.88411 -0.002877 0.000801 -0.000196 +In 0.02161 2.94491 5.91122 4.6e-5 -0.002912 0.000405 +In 2.91437 5.84777 11.68116 0.000427 0.003566 -0.001971 +In 0.01698 5.83678 2.94288 0.001059 0.001843 0.002397 +In 5.82313 2.93154 -0.00714 0.004785 -0.000624 0.000999 +In 5.83503 0.01897 2.93845 -0.000351 0.001277 0.002426 +In 2.91063 5.83368 5.91013 0.000687 -0.001912 0.003071 +In 5.83651 2.93908 5.88382 -0.000775 0.002623 0.000388 +In 5.80453 5.83927 2.93589 -0.000939 -0.002371 0.001079 +In 2.90255 2.95226 8.78917 -0.000342 0.000398 -0.001143 +In 2.97822 8.77936 2.92588 0.001755 0.000873 -0.001188 +In 8.78271 2.87584 2.92646 -0.001613 0.001166 -0.004554 +In 2.91843 2.9355 2.93317 0.000519 0.000855 0.004147 +P 9.35402 8.21295 10.2575 0.00679 -0.006799 0.006008 +P 10.26316 10.27598 10.45753 0.001156 -0.0024 -0.002072 +P 10.40542 7.15569 6.91509 0.001768 -0.002455 -0.001915 +P 7.21102 10.35088 7.15901 0.004876 -0.00543 0.002976 +P 7.28908 7.30186 10.45394 0.002169 -0.001149 -0.001398 +P 1.44889 10.23463 7.31465 -0.001787 0.001385 0.002334 +P 1.4543 7.35815 10.26281 -8.0e-6 0.000157 -0.004288 +P 10.23639 1.45749 7.3238 0.002078 -0.000131 0.004042 +P 10.26301 7.299 1.50076 -0.002486 0.002257 0.002935 +P 7.31684 1.47704 10.25806 -0.002281 0.00073 -0.002668 +P 7.30502 10.25699 1.50776 0.001579 -0.001059 0.001805 +P 10.25045 10.27066 4.35459 0.000838 -0.00028 -0.002934 +P 10.20402 4.40077 10.26197 -0.000774 0.002252 -0.002338 +P 4.37766 10.24536 10.25786 -0.000129 0.000381 -0.00244 +P 7.29153 7.31167 4.35429 -0.001688 -0.000609 -0.001955 +P 7.32714 4.40569 7.31436 -0.000605 0.000959 0.003914 +P 4.39754 7.32569 7.3237 -0.001801 -0.00142 0.004712 +P 1.44102 1.45061 10.2245 -0.001285 -0.002648 -0.002904 +P 1.54027 10.30338 1.54206 0.00087 0.001198 0.000935 +P 10.26622 1.48764 1.45714 0.000956 0.000166 0.002521 +P 1.55181 7.28162 4.34031 -0.00157 2.2e-5 -0.00153 +P 1.40465 4.45102 7.39944 0.000799 -0.000344 0.001822 +P 7.28488 1.49125 4.39113 -0.000248 -0.000258 -0.00128 +P 4.38394 1.47081 7.34567 0.001154 -0.002073 0.002851 +P 7.25966 4.31476 1.54155 -0.000147 0.000143 0.001027 +P 4.36776 7.29638 1.45694 -4.3e-5 -0.001588 0.001152 +P 10.2804 4.30224 4.34057 0.000667 -0.000318 -0.000448 +P 4.36283 10.27689 4.39114 -0.0003 -0.000352 -0.001057 +P 4.40459 4.41351 10.22446 0.001205 -0.00047 -0.002605 +P 1.46717 1.49102 4.42494 0.000526 0.001891 -0.004182 +P 1.46754 4.38725 1.44903 0.002329 -0.001929 0.002814 +P 4.37886 1.47557 1.4659 -0.0032 0.003998 0.001141 +P 4.36355 4.38701 4.42443 -0.000546 0.000798 -0.006852 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.54132459 stress="-0.63807 0.56265 -0.15095 0.56265 -0.62118 -0.16298 -0.15095 -0.16298 5.56521" pbc="T T T" +In 8.8204 8.74083 7.96644 0.059042 -0.050476 0.063124 +In 11.67808 11.67451 8.78204 -0.022036 -0.011506 -0.012256 +In 0.11859 8.81663 0.15897 -0.04099 -0.042516 -0.061062 +In 8.7639 0.05517 0.10108 -0.034906 -0.023075 -0.06573 +In 0.12336 8.81816 5.67304 -0.029896 0.030637 0.123838 +In 11.55883 6.00192 8.85713 0.058151 -0.072919 -0.059614 +In 8.79954 0.0808 5.75122 0.010206 -0.026931 0.109457 +In 8.74668 5.73819 0.15625 0.068978 0.05417 -0.091662 +In 5.8579 11.703 8.82828 -0.012875 0.017898 -0.037015 +In 5.79981 8.79818 0.10036 0.029635 0.036173 -0.078392 +In 8.74306 5.73129 5.6752 -0.043452 0.036873 0.126644 +In 5.7743 8.76106 5.75384 0.050422 -0.041534 0.127195 +In 5.88663 5.88364 8.78197 0.000541 0.017467 -0.006912 +In 2.92645 8.78306 8.77864 0.011578 -0.007076 -0.021526 +In 8.77962 2.92648 8.77955 0.006949 0.001154 -0.016662 +In 8.79391 8.7681 2.92891 -0.013198 0.007909 -0.01317 +In 2.93277 0.01852 0.00257 0.008596 0.011959 -0.048132 +In 0.00104 2.92997 11.70568 0.015716 0.023218 -0.070127 +In 0.01155 0.03636 2.93738 0.017048 0.038603 0.067073 +In 2.91999 0.01159 5.86565 -0.022556 0.053339 0.098951 +In 0.01601 2.93783 5.87962 0.09015 0.008869 0.154144 +In 2.91592 5.85482 11.70333 -0.003198 -0.033769 -0.078365 +In 0.0054 5.85062 2.94092 0.037502 -0.008019 -0.045241 +In 5.83763 2.92487 0.00132 -0.049358 -0.018096 -0.093568 +In 5.84474 0.01231 2.93281 0.026479 0.032651 -0.015013 +In 2.90184 5.83334 5.89083 0.008596 -0.077643 0.141118 +In 5.84403 2.9325 5.86627 -0.031106 0.012115 0.077124 +In 5.81596 5.84356 2.93947 -0.067771 0.008253 0.113234 +In 2.9074 2.94158 8.77918 -0.030639 0.073158 -0.040455 +In 2.96872 8.77619 2.93678 0.052517 0.017895 0.100673 +In 8.77713 2.90852 2.9265 0.028244 0.052752 0.076892 +In 2.92586 2.93665 2.9203 0.001507 0.00852 0.045051 +P 9.32302 8.23846 10.27631 0.016425 -0.015597 -0.098296 +P 10.28958 10.29541 10.46073 -0.065309 -0.028069 0.020512 +P 10.39102 7.17011 6.91206 0.001431 0.016958 0.098885 +P 7.20746 10.3536 7.11686 -0.021159 0.042152 0.072047 +P 7.26547 7.27107 10.46107 0.030757 0.082916 -0.002815 +P 1.45267 10.23018 7.29872 0.003472 0.008674 0.037299 +P 1.45493 7.36349 10.27308 0.011189 -0.012334 0.008202 +P 10.23511 1.45658 7.31057 0.016595 0.012063 0.015162 +P 10.25599 7.30415 1.50405 0.011233 0.010468 -0.096548 +P 7.32841 1.46577 10.26417 0.005558 0.002725 0.005881 +P 7.31324 10.24731 1.51376 -0.006314 0.016194 -0.086669 +P 10.24651 10.26301 4.35505 0.035723 0.040574 -0.024838 +P 10.20056 4.39611 10.27591 0.011077 -0.010533 0.008729 +P 4.38906 10.23223 10.26313 -0.009277 0.001647 0.016576 +P 7.29822 7.31434 4.35416 -0.034067 -0.02338 -0.012293 +P 7.33293 4.40161 7.30055 -0.016737 -0.012496 0.036139 +P 4.39533 7.32537 7.31013 -0.02478 -0.022236 0.019108 +P 1.448 1.44698 10.23777 -0.003106 0.021879 7.7e-5 +P 1.55254 10.29889 1.56697 -0.074263 0.065974 -0.158902 +P 10.25536 1.50145 1.5052 0.099194 -0.063548 -0.204108 +P 1.54059 7.27758 4.33339 0.046376 0.021478 0.011879 +P 1.38478 4.45453 7.39115 0.052079 -0.022478 0.056798 +P 7.29246 1.50698 4.363 -0.062479 -0.068564 0.069122 +P 4.39993 1.45305 7.33212 -0.043555 0.053473 0.075441 +P 7.24579 4.32366 1.55215 0.057601 -0.046993 -0.077169 +P 4.36122 7.29624 1.4968 0.001326 -0.032908 -0.161399 +P 10.28927 4.32281 4.33702 -0.075805 -0.102659 -0.0428 +P 4.36517 10.28531 4.37852 -0.035751 -0.054074 -0.043478 +P 4.40366 4.40724 10.23826 -0.04029 -0.010658 -0.027561 +P 1.47553 1.4838 4.40697 -0.023795 0.028764 0.021664 +P 1.45799 4.39542 1.46457 0.037036 -0.040368 -0.072021 +P 4.39083 1.4695 1.46869 -0.042506 0.014352 -0.036248 +P 4.37047 4.38679 4.4171 -0.037754 -0.003445 0.002011 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.56493861 stress="-0.67218 0.74345 -0.03526 0.74345 -0.67038 -0.06456 -0.03526 -0.06456 5.73679" pbc="T T T" +In 8.82317 8.7385 7.96876 -0.009389 0.018362 0.008694 +In 11.67691 11.6741 8.78132 -0.022147 -0.012193 0.019067 +In 0.11638 8.8143 0.1558 -0.026449 -0.025827 -0.055539 +In 8.76215 0.05437 0.09791 -0.03433 -0.015859 -0.05795 +In 0.12169 8.81983 5.68 -0.012878 0.011499 0.070151 +In 11.56228 5.99764 8.85365 0.057108 -0.063465 -0.014533 +In 8.79994 0.07936 5.75741 0.009991 -0.025495 0.069909 +In 8.7506 5.74138 0.15121 0.031699 0.028198 -0.061333 +In 5.85713 11.704 8.82623 -0.020176 0.023197 0.002803 +In 5.80106 8.80008 0.09646 0.016646 0.034698 -0.060892 +In 8.74071 5.73342 5.68251 -0.007437 0.013188 0.068356 +In 5.77711 8.75895 5.76121 0.028038 -0.010766 0.074341 +In 5.88645 5.88461 8.78153 0.003854 0.018483 0.01915 +In 2.92723 8.78263 8.77741 0.005065 -0.003797 0.004238 +In 8.77998 2.92656 8.7785 0.007613 -0.003145 0.005286 +In 8.79326 8.76855 2.9259 -0.007425 0.007838 0.006863 +In 2.93284 0.01909 3.0e-5 0.006506 0.020789 -0.0454 +In 0.00175 2.93156 11.70185 0.028421 0.014296 -0.063621 +In 0.01289 0.03918 2.93819 0.015479 0.031705 0.048693 +In 2.91852 0.01482 5.87141 -0.000773 0.029293 0.047718 +In 0.02204 2.93904 5.8894 0.032301 0.007137 0.07135 +In 2.91581 5.85281 11.69922 -0.00898 -0.030518 -0.066721 +In 0.00747 5.85031 2.93607 0.024086 -0.019338 -1.5e-5 +In 5.83445 2.92326 -0.00386 -0.029501 -0.000901 -0.059311 +In 5.84624 0.01424 2.93018 -0.000833 0.01033 -0.00013 +In 2.90254 5.82856 5.8985 -0.002118 -0.036788 0.080104 +In 5.842 2.93306 5.8704 -0.028281 0.006426 0.050904 +In 5.81146 5.84369 2.94291 -0.035178 -0.011799 0.057355 +In 2.9047 2.94684 8.77578 -0.010272 0.016108 0.0234 +In 2.97029 8.77724 2.93774 0.029911 0.013954 0.038214 +In 8.77871 2.90696 2.92832 0.009207 0.001112 0.025813 +In 2.92539 2.93673 2.92229 0.000971 0.00479 0.026723 +P 9.32419 8.23735 10.2717 0.032585 -0.023722 -0.026113 +P 10.28569 10.29332 10.46187 -0.044187 -0.02399 -0.013838 +P 10.39094 7.17115 6.91756 0.019773 -0.015522 0.053518 +P 7.20667 10.35547 7.12088 0.013332 -0.004989 0.07591 +P 7.26766 7.27583 10.46101 0.024309 0.054602 -0.031802 +P 1.45299 10.23061 7.30064 0.003079 0.012914 0.047259 +P 1.45552 7.36285 10.27347 0.002056 -0.017578 -0.02511 +P 10.23593 1.45721 7.31129 0.017693 0.012401 0.025985 +P 10.25648 7.30469 1.49883 0.009414 0.009199 -0.053455 +P 7.32867 1.46602 10.26442 -0.003586 -0.000631 -0.0246 +P 7.31288 10.24812 1.50903 -0.006428 0.014093 -0.054433 +P 10.24799 10.26471 4.35611 0.016975 0.026941 -0.029096 +P 10.2014 4.39529 10.27659 0.013814 0.000793 -0.034256 +P 4.38857 10.2323 10.26384 -0.005512 0.011274 -0.01582 +P 7.29686 7.31348 4.35581 -0.018341 -0.00955 -0.018779 +P 7.33226 4.40087 7.30259 -0.024556 -0.008569 0.043247 +P 4.39386 7.32418 7.31102 -0.014347 -0.024179 0.030772 +P 1.44772 1.44783 10.23781 0.005539 0.026196 -0.037653 +P 1.54833 10.30231 1.55809 -0.035099 0.014314 -0.078636 +P 10.26046 1.49778 1.4938 0.040995 -0.022271 -0.106047 +P 1.54203 7.27762 4.33753 0.028523 0.012231 0.010009 +P 1.38807 4.45142 7.39409 0.02309 0.023061 0.054013 +P 7.28899 1.5028 4.36882 -0.02324 -0.02981 0.038626 +P 4.39728 1.45615 7.33603 -0.034941 0.047179 0.06605 +P 7.2473 4.32362 1.54616 0.042257 -0.03579 -0.034659 +P 4.36246 7.2937 1.48685 -0.015858 5.3e-5 -0.083118 +P 10.2869 4.31933 4.33863 -0.028142 -0.050446 -0.006751 +P 4.36561 10.28422 4.37989 -0.018373 -0.031205 -0.018398 +P 4.40154 4.40694 10.23689 -0.024771 -0.005821 -0.051417 +P 1.47541 1.48655 4.40954 -0.022676 0.015505 0.026713 +P 1.46011 4.39309 1.46026 0.03113 -0.029803 -0.048166 +P 4.38893 1.47055 1.46657 -0.035235 0.010941 -0.020764 +P 4.36729 4.3863 4.41959 -0.019999 -0.009335 0.007123 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.57485596 stress="-0.67395 0.9408 0.09571 0.9408 -0.68864 0.04639 0.09571 0.04639 5.95281" pbc="T T T" +In 8.82638 8.73581 7.97146 -0.08932 0.098811 -0.05613 +In 11.67555 11.67362 8.78049 -0.022217 -0.012923 0.055117 +In 0.11382 8.8116 0.15212 -0.009248 -0.006282 -0.04947 +In 8.76011 0.05345 0.09424 -0.03382 -0.007266 -0.049143 +In 0.11975 8.82176 5.68807 0.006208 -0.0103 0.00868 +In 11.56628 5.99268 8.84963 0.055445 -0.052221 0.037963 +In 8.80041 0.0777 5.76459 0.009998 -0.023949 0.024505 +In 8.75515 5.74508 0.14537 -0.011371 -0.001584 -0.026406 +In 5.85623 11.70517 8.82386 -0.029004 0.02975 0.048959 +In 5.80252 8.80228 0.09194 0.001541 0.033066 -0.040964 +In 8.73799 5.73588 5.69099 0.03327 -0.013221 0.001878 +In 5.78036 8.75649 5.76976 0.003011 0.023768 0.014525 +In 5.88625 5.88573 8.78102 0.007599 0.019576 0.04911 +In 2.92813 8.78212 8.77597 -0.002445 1.8e-5 0.034008 +In 8.78038 2.92667 8.77728 0.008463 -0.00815 0.030737 +In 8.7925 8.76907 2.92241 -0.000847 0.007727 0.029488 +In 2.93292 0.01974 -0.00292 0.004333 0.031114 -0.0425 +In 0.00258 2.93339 11.69741 0.043409 0.004183 -0.056031 +In 0.01445 0.04245 2.93914 0.013479 0.023951 0.027123 +In 2.91682 0.01857 5.8781 0.023545 0.002383 -0.010681 +In 0.02904 2.94045 5.90075 -0.036188 0.002283 -0.025785 +In 2.91568 5.85047 11.69445 -0.016033 -0.026726 -0.05311 +In 0.00988 5.84996 2.93045 0.009327 -0.031728 0.050847 +In 5.83076 2.92138 -0.00987 -0.006945 0.018716 -0.02001 +In 5.84797 0.01647 2.92714 -0.031795 -0.014941 0.016634 +In 2.90336 5.82303 5.90739 -0.013398 0.011034 0.009351 +In 5.83965 2.93371 5.8752 -0.025087 -0.000188 0.020731 +In 5.80625 5.84383 2.94691 0.001342 -0.033109 -0.006841 +In 2.90156 2.95294 8.77184 0.015921 -0.052108 0.099603 +In 2.97211 8.77845 2.93884 0.00438 0.008578 -0.031817 +In 8.78055 2.90515 2.93043 -0.01396 -0.056287 -0.032398 +In 2.92485 2.93683 2.92459 0.000284 0.000526 0.005557 +P 9.32555 8.23606 10.26636 0.051712 -0.033467 0.060105 +P 10.28118 10.2909 10.46319 -0.01963 -0.01977 -0.053466 +P 10.39085 7.17234 6.92394 0.041885 -0.054011 0.000347 +P 7.20576 10.35764 7.12555 0.052861 -0.059423 0.079677 +P 7.27021 7.28134 10.46095 0.017282 0.021562 -0.065135 +P 1.45335 10.2311 7.30287 0.002791 0.017916 0.058868 +P 1.45621 7.36211 10.27392 -0.008413 -0.023642 -0.063815 +P 10.23687 1.45794 7.31213 0.019098 0.012999 0.038273 +P 10.25706 7.30532 1.49277 0.007205 0.007601 -0.003116 +P 7.32896 1.4663 10.26472 -0.014226 -0.004349 -0.060041 +P 7.31246 10.24907 1.50355 -0.006651 0.011672 -0.016817 +P 10.2497 10.26668 4.35735 -0.0044 0.011419 -0.033651 +P 10.20237 4.39434 10.27739 0.01683 0.013903 -0.084491 +P 4.388 10.23238 10.26467 -0.001316 0.022434 -0.053531 +P 7.29528 7.31247 4.35771 -0.000487 0.006182 -0.025935 +P 7.33148 4.40002 7.30495 -0.033734 -0.004144 0.051539 +P 4.39215 7.32281 7.31205 -0.002258 -0.02635 0.044118 +P 1.4474 1.44883 10.23786 0.015597 0.031099 -0.081468 +P 1.54345 10.30627 1.54778 0.007983 -0.043191 0.012808 +P 10.26638 1.49353 1.48057 -0.02351 0.022374 0.005964 +P 1.5437 7.27766 4.34234 0.008091 0.001527 0.007526 +P 1.39189 4.44781 7.39751 -0.012296 0.078777 0.049774 +P 7.28496 1.49795 4.37557 0.020957 0.014012 0.004397 +P 4.3942 1.45975 7.34056 -0.024816 0.039775 0.055336 +P 7.24905 4.32358 1.53921 0.025068 -0.023892 0.013572 +P 4.36391 7.29076 1.47531 -0.033827 0.03686 0.007141 +P 10.28416 4.31529 4.3405 0.02669 0.009429 0.035159 +P 4.36613 10.28296 4.38148 0.00171 -0.004901 0.010139 +P 4.39908 4.40658 10.23531 -0.006595 -0.000556 -0.079316 +P 1.47526 1.48975 4.41251 -0.021628 0.000319 0.032699 +P 1.46258 4.39038 1.45527 0.024431 -0.01767 -0.020486 +P 4.38672 1.47177 1.46411 -0.026732 0.007035 -0.002835 +P 4.3636 4.38572 4.42248 0.000449 -0.016031 0.013132 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.58403784 stress="-0.66957 1.10151 0.06519 1.10151 -0.68427 0.04331 0.06519 0.04331 5.6932" pbc="T T T" +In 8.8218 8.7412 7.96884 0.048726 -0.044019 0.029252 +In 11.67359 11.6726 8.78375 -0.017533 -0.010552 0.037929 +In 0.11226 8.81017 0.14753 0.010083 -0.00226 -0.033919 +In 8.75715 0.05262 0.08967 -0.011917 0.002622 -0.030896 +In 0.11942 8.82182 5.69168 0.007306 -0.004664 -0.0029 +In 11.57139 5.98742 8.85057 0.027242 -0.016288 0.01459 +In 8.80123 0.07551 5.76888 0.01149 -0.009303 0.008723 +In 8.75613 5.74637 0.14145 -0.015084 -0.014308 -0.012185 +In 5.85401 2.0e-5 8.82614 -0.024087 0.023157 0.018626 +In 5.80317 8.80525 0.08757 -0.005527 0.010273 -0.02369 +In 8.73912 5.73595 5.69431 0.012278 -0.015079 -0.003375 +In 5.78178 8.75711 5.77393 -0.007211 0.006979 0.002153 +In 5.88666 5.88743 8.78401 0.013839 0.017382 0.031524 +In 2.92831 8.78194 8.77764 -0.003075 -0.003011 0.015253 +In 8.78109 2.92617 8.77881 0.001165 -0.00327 0.007113 +In 8.79216 8.76976 2.92301 4.7e-5 0.004856 0.007925 +In 2.93323 0.02201 -0.00679 -0.015317 0.0166 -0.022884 +In 0.00571 2.93436 11.6921 0.019197 0.001067 -0.035204 +In 0.01591 0.04524 2.94125 0.008854 0.012638 -0.009513 +In 2.91771 0.02014 5.87993 0.02007 -0.007483 -0.003434 +In 0.02933 2.94113 5.90336 -0.031033 0.019981 -0.010758 +In 2.9146 5.84786 11.68921 -0.002844 -0.006977 -0.031002 +In 0.01139 5.84776 2.93163 0.006492 -0.019439 0.035747 +In 5.82892 2.92189 -0.01344 -0.000398 0.022784 -0.002424 +In 5.84657 0.01635 2.92707 -0.023945 -0.008173 0.012729 +In 2.90281 5.82165 5.91135 -0.008888 0.026693 -0.01331 +In 5.83713 2.93394 5.87835 -0.006416 -0.003596 0.01475 +In 5.80437 5.84173 2.94797 0.004306 -0.020448 -0.037724 +In 2.90141 2.95187 8.77681 -0.001604 -0.020134 0.054472 +In 2.97308 8.77947 2.9372 -0.011402 -0.003215 -0.025544 +In 8.78034 2.90081 2.92913 0.006169 -0.03571 -0.016338 +In 2.92466 2.9369 2.92582 -0.007707 -0.005665 0.003485 +P 9.32942 8.23341 10.26824 0.031357 -0.021591 -0.022229 +P 10.27821 10.2887 10.46022 -0.020841 -0.004209 -0.043074 +P 10.39353 7.16929 6.92637 -0.000698 -0.003999 0.029507 +P 7.20885 10.3546 7.13248 -0.03226 0.02785 0.03546 +P 7.27229 7.28482 10.4567 0.008958 0.02214 -0.047162 +P 1.45367 10.23245 7.30753 0.002063 0.016273 0.030922 +P 1.45593 7.3603 10.26995 -0.005096 -0.011455 -0.034759 +P 10.23847 1.45906 7.31493 0.008784 -0.000689 0.028631 +P 10.25774 7.30605 1.49028 0.007176 -0.008865 0.026756 +P 7.32814 1.46613 10.26093 -0.014988 0.00807 -0.031647 +P 7.31187 10.25018 1.50039 -0.007018 0.00693 0.007632 +P 10.25006 10.26817 4.35563 0.000538 -0.000292 -0.006917 +P 10.20383 4.39488 10.27221 0.008276 0.006827 -0.041403 +P 4.3877 10.23387 10.26152 -0.007768 0.018335 -0.033635 +P 7.29465 7.31249 4.35675 0.001962 -0.001778 -0.005158 +P 7.32899 4.39942 7.30918 -0.015525 0.003193 0.02794 +P 4.39135 7.32058 7.3153 0.009543 -0.002798 0.028137 +P 1.44829 1.45122 10.2326 0.002068 -0.002257 -0.043957 +P 1.54213 10.30497 1.54473 0.010107 -0.018833 0.013182 +P 10.26709 1.49337 1.47597 -0.016873 0.013735 0.004034 +P 1.54486 7.27777 4.34464 0.01057 0.00732 -0.00405 +P 1.39253 4.45156 7.40203 -0.000931 0.014834 0.02661 +P 7.2848 1.49703 4.3784 0.012638 0.006333 0.00911 +P 4.39143 1.46368 7.34587 -0.011026 0.008577 0.022602 +P 7.25133 4.32201 1.53747 0.005383 -0.009946 0.009081 +P 4.36226 7.29204 1.47141 -0.011356 0.015735 0.00705 +P 10.28486 4.31437 4.34349 0.005125 -0.003035 0.004984 +P 4.36643 10.28216 4.38273 0.003158 0.002476 0.020123 +P 4.39772 4.40641 10.22957 0.013295 0.003615 -0.035188 +P 1.47381 1.49097 4.41575 0.000375 0.00268 0.02473 +P 1.46509 4.38821 1.45206 0.006418 -0.002706 -0.000364 +P 4.38415 1.47269 1.46299 -0.00555 0.0043 -0.000357 +P 4.36224 4.38447 4.42442 -0.001144 -0.008207 0.014234 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.58531663 stress="-0.65409 1.18562 0.04876 1.18562 -0.66957 0.04132 0.04876 0.04132 5.56397" pbc="T T T" +In 8.81934 8.74409 7.96743 0.124172 -0.122024 0.075185 +In 11.67255 11.67205 8.7855 -0.014945 -0.009231 0.028718 +In 0.11142 8.8094 0.14506 0.020591 -5.9e-5 -0.02543 +In 8.75557 0.05218 0.08721 -0.000141 0.007881 -0.021162 +In 0.11925 8.82185 5.69362 0.007958 -0.001686 -0.009177 +In 11.57413 5.9846 8.85107 0.011558 0.003584 0.002457 +In 8.80168 0.07434 5.77119 0.012388 -0.001435 0.000172 +In 8.75665 5.74706 0.13935 -0.017067 -0.021203 -0.004449 +In 5.85281 0.00129 8.82737 -0.021484 0.01962 0.002298 +In 5.80352 8.80685 0.08523 -0.009299 -0.001947 -0.014447 +In 8.73973 5.73599 5.6961 0.001098 -0.016122 -0.006321 +In 5.78254 8.75744 5.77617 -0.012725 -0.002038 -0.004659 +In 5.88689 5.88834 8.78562 0.017222 0.016167 0.022089 +In 2.92841 8.78184 8.77853 -0.003412 -0.004644 0.005259 +In 8.78146 2.92591 8.77963 -0.002745 -0.000672 -0.005528 +In 8.79198 8.77014 2.92333 0.000534 0.003347 -0.003536 +In 2.9334 0.02323 -0.00886 -0.025781 0.008892 -0.012344 +In 0.00739 2.93488 11.68925 0.006206 -0.000554 -0.023919 +In 0.01669 0.04674 2.94239 0.006249 0.006487 -0.029201 +In 2.91818 0.02098 5.88091 0.018242 -0.012761 0.000402 +In 0.02949 2.9415 5.90476 -0.02838 0.029415 -0.002822 +In 2.91401 5.84646 11.6864 0.004124 0.003598 -0.019105 +In 0.0122 5.84659 2.93226 0.005001 -0.012904 0.027822 +In 5.82793 2.92216 -0.01535 0.003112 0.024974 0.007075 +In 5.84581 0.01628 2.92704 -0.01978 -0.004613 0.010666 +In 2.90251 5.82092 5.91348 -0.006426 0.035166 -0.02558 +In 5.83578 2.93407 5.88004 0.003577 -0.005418 0.011554 +In 5.80336 5.84061 2.94855 0.006056 -0.013674 -0.054194 +In 2.90133 2.95129 8.77948 -0.010843 -0.00284 0.030136 +In 2.9736 8.78001 2.93632 -0.019813 -0.009508 -0.022259 +In 8.78022 2.89849 2.92843 0.016757 -0.024852 -0.007907 +In 2.92456 2.93694 2.92648 -0.011991 -0.008974 0.002314 +P 9.3315 8.23198 10.26925 0.020421 -0.015323 -0.06522 +P 10.27661 10.28752 10.45862 -0.021637 0.004076 -0.037644 +P 10.39497 7.16765 6.92768 -0.023149 0.022506 0.044643 +P 7.2105 10.35297 7.13619 -0.079811 0.076527 0.010962 +P 7.2734 7.28669 10.45441 0.004635 0.022603 -0.037729 +P 1.45384 10.23317 7.31003 0.001688 0.015386 0.015972 +P 1.45577 7.35933 10.26782 -0.003265 -0.004812 -0.019068 +P 10.23933 1.45966 7.31643 0.003263 -0.008058 0.023483 +P 10.25811 7.30644 1.48894 0.007052 -0.017636 0.042695 +P 7.32771 1.46604 10.2589 -0.015284 0.01477 -0.016364 +P 7.31155 10.25078 1.49869 -0.007251 0.0044 0.020746 +P 10.25026 10.26896 4.35471 0.003101 -0.006509 0.007396 +P 10.20461 4.39518 10.26943 0.003576 0.002956 -0.01816 +P 4.38754 10.23466 10.25982 -0.011256 0.016064 -0.022913 +P 7.29432 7.3125 4.35623 0.003257 -0.005982 0.005941 +P 7.32766 4.39911 7.31145 -0.005771 0.007052 0.015348 +P 4.39093 7.31938 7.31704 0.015855 0.009859 0.019602 +P 1.44877 1.4525 10.22977 -0.005614 -0.020577 -0.023599 +P 1.54142 10.30426 1.54309 0.011278 -0.005837 0.013433 +P 10.26747 1.49329 1.4735 -0.013331 0.009139 0.003101 +P 1.54548 7.27784 4.34588 0.011885 0.010378 -0.01021 +P 1.39287 4.45357 7.40445 0.005566 -0.019815 0.013815 +P 7.28471 1.49653 4.37992 0.008203 0.002252 0.01157 +P 4.38995 1.4658 7.34871 -0.003482 -0.008255 0.004859 +P 7.25256 4.32117 1.53654 -0.005137 -0.002541 0.006641 +P 4.36137 7.29273 1.46932 0.000563 0.00452 0.006977 +P 10.28523 4.31388 4.34509 -0.006263 -0.009583 -0.01106 +P 4.3666 10.28174 4.38341 0.003932 0.006439 0.025448 +P 4.397 4.40632 10.22649 0.024139 0.006063 -0.011418 +P 1.47303 1.49163 4.41749 0.012209 0.003926 0.020458 +P 1.46644 4.38705 1.45033 -0.003157 0.005231 0.010391 +P 4.38277 1.47318 1.4624 0.005768 0.002826 0.000961 +P 4.36151 4.38379 4.42547 -0.001994 -0.004016 0.014838 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.58862993 stress="-0.76725 1.14293 -0.09754 1.14293 -0.77674 0.10257 -0.09754 0.10257 5.69419" pbc="T T T" +In 8.82588 8.73813 7.97147 -0.020368 0.019042 -0.029924 +In 11.67046 11.67086 8.78926 -0.009125 -0.007564 -0.002655 +In 0.11208 8.80866 0.14085 0.004395 0.001718 -0.00453 +In 8.75402 0.05233 0.08332 -0.004191 0.009205 -0.004717 +In 0.11965 8.82176 5.69483 0.007106 0.004401 -0.000481 +In 11.57761 5.98212 8.85174 -0.003484 0.009772 -0.017826 +In 8.80299 0.07311 5.77343 0.000597 -0.002849 0.010209 +In 8.75594 5.74621 0.137 -0.008359 -0.004366 -0.000142 +In 5.85012 0.00393 8.82872 -0.01743 0.018431 -0.008617 +In 5.80319 8.80825 0.08193 -0.00856 0.000784 -0.004456 +In 8.7404 5.73487 5.69737 -0.010662 -0.008386 -0.001001 +In 5.78236 8.75761 5.778 0.003615 -0.004827 0.006138 +In 5.88834 5.89038 8.78875 0.01525 0.012201 -0.003425 +In 2.92826 8.7814 8.77977 -0.000705 7.1e-5 -0.014255 +In 8.78163 2.92561 8.78003 -0.006621 0.001731 -0.019401 +In 8.79184 8.77074 2.92338 -0.001566 -0.000495 -0.005154 +In 2.93171 0.02504 -0.01176 -0.017313 -0.003272 0.007264 +In 0.00945 2.93534 11.68478 -0.006928 -0.00032 -0.003054 +In 0.0179 0.04865 2.94139 0.002464 0.001281 -0.021432 +In 2.91995 0.02088 5.88189 0.005607 -0.009655 0.011878 +In 0.02761 2.94397 5.90592 -0.013587 0.016387 0.015135 +In 2.91375 5.84536 11.68231 0.01101 0.008573 0.001731 +In 0.01335 5.84452 2.93486 0.006122 -0.003832 0.01253 +In 5.8272 2.92421 -0.01669 0.005547 0.011747 0.013482 +In 5.84366 0.01589 2.92777 -0.006357 0.006844 0.012985 +In 2.90175 5.82273 5.91369 0.004484 0.025257 -0.008254 +In 5.83474 2.9338 5.88251 0.010796 -0.004633 0.009437 +In 5.80282 5.83854 2.94521 0.001891 -0.002039 -0.026763 +In 2.90048 2.95053 8.78422 -0.00392 0.011773 -0.010101 +In 2.97268 8.77986 2.93386 -0.000551 0.003212 0.0023 +In 8.78131 2.89445 2.92719 0.002909 -0.004315 0.008671 +In 2.9236 2.93633 2.92728 -0.006704 -0.007973 0.005619 +P 9.33497 8.22951 10.26554 0.026472 -0.027272 0.037234 +P 10.27351 10.28668 10.45438 -0.008544 -0.003632 -0.010509 +P 10.3947 7.16769 6.93214 0.022759 -0.019731 -0.013159 +P 7.20637 10.35689 7.14058 0.017785 -0.018088 0.019896 +P 7.27481 7.29011 10.4495 0.012966 0.011961 -0.006841 +P 1.45413 10.23497 7.31359 -0.00422 0.00433 -0.005533 +P 1.45539 7.35804 10.26439 0.005341 0.00296 0.005896 +P 10.24039 1.45966 7.31957 0.000987 -0.008897 0.004659 +P 10.25897 7.30555 1.49072 0.008575 -0.019874 0.02469 +P 7.32619 1.46701 10.25577 -0.013252 0.022045 0.013788 +P 7.31072 10.25167 1.49854 -0.00584 0.002607 0.013231 +P 10.25067 10.26927 4.35435 0.010476 -0.004215 0.010022 +P 10.20562 4.39567 10.26544 -0.005057 -0.000808 0.013278 +P 4.38658 10.23659 10.25654 -0.016913 0.007955 0.009001 +P 7.29423 7.31209 4.35616 -0.004188 -0.012464 0.006484 +P 7.32596 4.3993 7.31475 0.007113 0.010148 -0.003017 +P 4.39166 7.31893 7.32013 0.009555 0.011695 0.002392 +P 1.44883 1.45226 10.22535 -0.018528 -0.026874 0.013693 +P 1.54154 10.30317 1.54247 0.000744 0.012033 -0.008136 +P 10.26688 1.49386 1.47133 0.007195 -0.004223 -0.021007 +P 1.54693 7.27864 4.34634 -0.002066 0.010053 -0.012868 +P 1.39361 4.45409 7.40779 0.014637 -0.030242 -0.01293 +P 7.28522 1.49622 4.38222 0.001447 -0.001807 0.002934 +P 4.38826 1.46725 7.35181 -0.006185 -0.006793 -0.010094 +P 7.25338 4.32018 1.53611 0.001471 -0.007202 0.001242 +P 4.36056 7.29372 1.4678 0.008185 -0.008621 -0.011634 +P 10.28514 4.31272 4.34585 -0.019446 -0.010014 -0.022443 +P 4.36704 10.28179 4.38589 -0.013526 -0.01042 -0.000183 +P 4.39803 4.40666 10.22269 0.020286 0.008991 0.018576 +P 1.47315 1.49255 4.42064 0.005323 -0.000131 0.010468 +P 1.46752 4.3863 1.44941 -0.009886 0.010595 0.00726 +P 4.38185 1.47385 1.46189 0.007762 0.000703 -0.005727 +P 4.36066 4.38285 4.42754 0.003206 0.007331 -0.001857 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.5886298 stress="-0.76528 1.14301 -0.09727 1.14301 -0.77476 0.10238 -0.09727 0.10238 5.69631" pbc="T T T" +In 8.82589 8.73812 7.97147 -0.020453 0.019131 -0.030002 +In 11.67046 11.67086 8.78926 -0.009161 -0.007584 -0.002617 +In 0.11209 8.80866 0.14085 0.004388 0.00171 -0.004578 +In 8.75402 0.05233 0.08332 -0.004223 0.009207 -0.004774 +In 0.11965 8.82176 5.69483 0.007124 0.004406 -0.000422 +In 11.57761 5.98212 8.85174 -0.003426 0.009728 -0.01784 +In 8.803 0.07311 5.77344 0.00061 -0.002872 0.010272 +In 8.75593 5.74621 0.13699 -0.008362 -0.004364 -0.0002 +In 5.85012 0.00393 8.82872 -0.017491 0.018493 -0.008597 +In 5.80319 8.80825 0.08192 -0.008559 0.000816 -0.004509 +In 8.7404 5.73487 5.69737 -0.010658 -0.008409 -0.000962 +In 5.78236 8.75761 5.778 0.003624 -0.004823 0.006196 +In 5.88834 5.89038 8.78876 0.015286 0.012251 -0.003381 +In 2.92826 8.7814 8.77978 -0.000713 5.1e-5 -0.014202 +In 8.78163 2.92561 8.78003 -0.006609 0.001698 -0.019364 +In 8.79184 8.77074 2.92339 -0.001562 -0.000505 -0.005154 +In 2.93171 0.02504 -0.01176 -0.017337 -0.003244 0.007221 +In 0.00946 2.93534 11.68478 -0.006905 -0.000309 -0.003114 +In 0.0179 0.04865 2.94139 0.002498 0.001331 -0.021459 +In 2.91995 0.02088 5.88189 0.005653 -0.009649 0.011933 +In 0.0276 2.94397 5.90592 -0.0136 0.016409 0.015173 +In 2.91375 5.84536 11.6823 0.011012 0.008558 0.001673 +In 0.01335 5.84452 2.93487 0.006146 -0.003858 0.012555 +In 5.8272 2.92422 -0.0167 0.005531 0.011789 0.013443 +In 5.84366 0.01589 2.92777 -0.006408 0.006847 0.013002 +In 2.90175 5.82273 5.91369 0.004482 0.025292 -0.008227 +In 5.83473 2.9338 5.88251 0.010768 -0.004634 0.009508 +In 5.80282 5.83854 2.9452 0.001881 -0.002062 -0.026799 +In 2.90048 2.95053 8.78423 -0.003933 0.011769 -0.010045 +In 2.97268 8.77986 2.93386 -0.000552 0.003224 0.002273 +In 8.78131 2.89445 2.92718 0.002906 -0.004354 0.008669 +In 2.9236 2.93633 2.92728 -0.006721 -0.007986 0.005636 +P 9.33497 8.2295 10.26554 0.026478 -0.02728 0.037337 +P 10.27351 10.28668 10.45438 -0.008529 -0.00364 -0.010496 +P 10.3947 7.16769 6.93215 0.022806 -0.019773 -0.01322 +P 7.20637 10.3569 7.14058 0.01788 -0.018175 0.019894 +P 7.27482 7.29012 10.4495 0.012981 0.011953 -0.006821 +P 1.45413 10.23498 7.3136 -0.004222 0.004314 -0.005552 +P 1.45539 7.35804 10.26439 0.00535 0.002965 0.005912 +P 10.24039 1.45966 7.31957 0.000978 -0.008895 0.004643 +P 10.25897 7.30555 1.49072 0.008571 -0.019875 0.024671 +P 7.32619 1.46701 10.25576 -0.013251 0.022054 0.013811 +P 7.31072 10.25167 1.49854 -0.005842 0.002607 0.013217 +P 10.25067 10.26927 4.35435 0.010476 -0.004208 0.010028 +P 10.20562 4.39567 10.26544 -0.005062 -0.000816 0.013301 +P 4.38658 10.23659 10.25653 -0.016919 0.007952 0.009027 +P 7.29423 7.31209 4.35616 -0.004191 -0.012461 0.006481 +P 7.32596 4.3993 7.31475 0.007131 0.01015 -0.003033 +P 4.39166 7.31893 7.32014 0.009551 0.011706 0.002376 +P 1.44883 1.45226 10.22534 -0.018539 -0.026874 0.013724 +P 1.54154 10.30317 1.54246 0.000737 0.012051 -0.008169 +P 10.26688 1.49386 1.47133 0.007216 -0.004237 -0.021039 +P 1.54693 7.27864 4.34634 -0.002078 0.01005 -0.012869 +P 1.39361 4.45409 7.40779 0.01464 -0.030243 -0.012953 +P 7.28522 1.49622 4.38222 0.001442 -0.001812 0.002927 +P 4.38826 1.46725 7.35181 -0.006187 -0.006791 -0.010101 +P 7.25338 4.32018 1.53611 0.001471 -0.007207 0.001222 +P 4.36056 7.29372 1.4678 0.008193 -0.008631 -0.011667 +P 10.28514 4.31272 4.34585 -0.01945 -0.010016 -0.022445 +P 4.36704 10.28179 4.38589 -0.013543 -0.010434 -0.000207 +P 4.39803 4.40666 10.22269 0.020282 0.008997 0.018601 +P 1.47315 1.49255 4.42065 0.005318 -0.00013 0.010454 +P 1.46752 4.3863 1.44941 -0.009886 0.010593 0.007252 +P 4.38185 1.47386 1.46189 0.007757 0.000708 -0.005735 +P 4.36065 4.38285 4.42754 0.003208 0.00734 -0.001877 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.72206287 stress="0.68696 4.6564 0.64506 4.6564 -1.43992 1.33637 0.64506 1.33637 1.48843" pbc="T T T" +In 10.40938 10.34457 10.42412 0.025515 0.041153 -0.004006 +In 10.42852 7.24547 7.1556 -0.069038 0.041811 0.013566 +In 7.13275 10.31581 7.1556 0.056846 -0.046843 0.010391 +In 7.15189 7.2167 10.42412 -0.03507 -0.040637 -0.018245 +In 1.46677 10.26403 7.32922 -0.042432 0.003554 -0.011364 +In 1.48121 7.3318 10.25058 -0.027035 -0.010882 0.005901 +In 10.25524 1.42884 7.34883 0.016978 -0.00222 -0.027974 +In 10.24497 7.31074 1.51269 0.013103 -0.017011 -0.024095 +In 7.34361 1.45862 10.24494 -0.028311 0.003899 0.014024 +In 7.3163 10.25053 1.51269 -0.027696 0.012563 -0.026219 +In 10.2443 10.23792 4.38757 0.077439 0.078535 0.137503 +In 10.21767 4.39514 10.24494 0.107474 -0.035339 0.098057 +In 4.37255 10.22948 10.25058 0.096419 0.062981 0.064539 +In 7.31698 7.32336 4.38757 -0.086466 -0.079541 0.135182 +In 7.30604 4.42492 7.34883 -0.049431 -0.10994 -0.053833 +In 4.38698 7.29725 7.32922 0.07766 0.015982 0.012432 +In 1.54206 1.53692 10.2559 -0.071906 -0.032704 -0.007855 +In 1.50602 10.25883 1.51033 -0.09069 0.007995 -0.074314 +In 10.25545 1.48509 1.48948 0.013375 -0.020947 -0.044587 +In 1.54639 7.30544 4.30347 -0.307362 -0.293491 0.453818 +In 1.46904 4.38608 7.31258 -0.091635 0.038187 -0.089313 +In 7.32265 1.48855 4.35592 -0.05704 -0.025172 0.255155 +In 4.38472 1.46768 7.31258 0.156002 0.017583 -0.022239 +In 7.30583 4.36867 1.48948 -0.057118 0.085797 -0.081958 +In 4.34774 7.30244 1.51033 0.260622 -0.099674 -0.159484 +In 10.23863 4.3652 4.35592 0.130328 0.050894 0.34572 +In 4.30737 10.25583 4.30347 0.430517 0.356856 0.512196 +In 4.3117 4.31684 10.2559 0.572412 0.419809 0.428835 +In 1.46444 1.46648 4.39505 0.049541 0.103841 0.075055 +In 1.4623 4.39037 1.46424 -0.012282 0.074108 0.040873 +In 4.39146 1.46339 1.46424 0.13756 0.070817 0.07902 +In 4.38932 4.38728 4.39505 0.04369 -0.094969 0.063486 +P 9.59877 9.48691 8.2581 -0.046382 -0.047626 -0.014629 +P 7.9625 8.07437 8.2581 0.059129 0.055143 -0.005581 +P 0.09939 0.07986 8.8307 -0.018229 -0.032868 -0.007133 +P 0.06012 8.75174 0.09049 -0.011458 0.014059 -0.010002 +P 8.7778 0.01283 0.05229 0.016072 -0.009279 0.005635 +P 0.12323 8.79162 5.73943 -0.02181 0.010783 0.050298 +P 0.01305 5.85002 8.80399 0.01651 -0.0044 0.005008 +P 8.76756 0.02247 5.82311 0.013282 0.003128 0.019448 +P 8.78347 5.84093 0.05229 0.000128 0.0152 -0.002302 +P 5.84071 0.00374 8.80399 -0.001301 0.013689 0.008475 +P 5.79364 8.80953 0.09049 0.035753 -0.01285 -0.018215 +P 8.79371 5.83129 5.82311 0.002251 -0.000792 0.022177 +P 5.73052 8.76965 5.73943 0.048257 -0.005502 0.060146 +P 5.75437 5.7739 8.8307 0.079319 0.071742 -0.0037 +P 2.93297 8.788 8.77977 -0.067737 -0.071285 -0.057844 +P 8.79053 2.92325 8.78069 -0.090111 0.028681 -0.067426 +P 8.78064 8.78064 2.95718 0.004149 0.001258 -0.1623 +P 2.94286 0.012 0.01389 -0.073697 -0.05529 -0.050341 +P 0.01094 2.93644 0.00866 -0.103579 0.047798 -0.109411 +P 0.00764 0.00799 2.94193 -0.039902 -0.030809 -0.047 +P 2.93647 0.00598 5.85215 -0.095349 -0.004932 -0.039114 +P 11.69587 2.91119 5.86408 -0.009134 0.058198 -0.033709 +P 2.93106 5.85116 0.00335 -0.109987 -0.028222 0.067359 +P 0.00731 5.84069 2.94929 0.080148 -0.014624 -0.163982 +P 5.86207 2.91543 11.70392 -0.064449 -0.017809 0.018379 +P 5.84645 0.01307 2.94929 -0.056848 0.02342 -0.167956 +P 2.93592 5.84801 5.84502 -0.114513 0.018241 0.018717 +P 5.85656 2.92443 5.84958 0.131268 0.101295 0.081258 +P 5.84612 5.84577 2.94193 0.059494 0.019216 -0.063498 +P 2.97144 2.97248 8.76786 -0.546788 -0.562172 -0.369349 +P 2.94904 8.77339 2.94887 -0.255449 0.058883 -0.765351 +P 8.78053 2.93938 2.93803 0.004695 -0.137976 -0.293154 +P 2.93063 2.93599 2.92675 -0.035697 -0.081294 -0.00517 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86571239 stress="0.2842 2.41456 0.01044 2.41456 -1.49519 -8.0e-5 0.01044 -8.0e-5 1.34385" pbc="T T T" +In 10.40335 10.35153 10.41983 -0.010568 0.004391 0.015138 +In 10.4056 7.24949 7.17422 -0.003129 -0.006323 -1.9e-5 +In 7.15664 10.31191 7.17377 0.005075 0.010794 -0.002268 +In 7.16405 7.2121 10.41913 0.008451 -0.004583 0.010095 +In 1.46339 10.26366 7.33322 -0.000338 -0.003993 -0.008414 +In 1.4769 7.32657 10.25122 0.00658 -0.006597 0.010931 +In 10.25381 1.43533 7.3498 0.000392 0.004592 -0.003966 +In 10.24609 7.30822 1.50809 0.006703 -0.001719 0.011845 +In 7.34128 1.46071 10.24709 -0.011807 0.007884 0.008386 +In 7.31819 10.25442 1.50794 -0.006505 -0.000847 0.010428 +In 10.24936 10.24767 4.39955 0.004449 -0.004902 0.005738 +In 10.22607 4.39187 10.24834 0.006253 -0.003642 0.003788 +In 4.37813 10.23812 10.25348 0.001242 -0.00145 0.002846 +In 7.31528 7.3137 4.40077 -0.007075 0.004865 -0.001633 +In 7.31143 4.41584 7.34847 -0.001329 -0.005601 -0.000286 +In 4.39177 7.29925 7.33388 -0.000125 0.00309 -0.008591 +In 1.51545 1.5198 10.25647 -0.006618 -0.003753 0.005373 +In 1.47458 10.26988 1.48199 -0.010101 -0.000246 -0.010835 +In 10.25806 1.47788 1.47413 0.006937 -0.00151 -0.002932 +In 1.52413 7.29628 4.33542 -0.001035 0.008222 -0.002788 +In 1.45463 4.38442 7.311 -0.002349 0.007044 -0.009821 +In 7.3287 1.49252 4.37845 -0.007769 6.0e-6 -0.00592 +In 4.40245 1.47176 7.31157 0.003033 -0.008782 -0.010614 +In 7.30998 4.37697 1.47544 -0.011273 0.001099 -0.005599 +In 4.38367 7.29399 1.48331 0.006223 -0.001351 -0.011845 +In 10.23799 4.36193 4.38198 0.007985 -0.002513 -0.014401 +In 4.33332 10.26829 4.33792 -0.000314 -0.011469 -0.007907 +In 4.3497 4.34166 10.26237 -0.006287 -0.005579 -0.005222 +In 1.4648 1.47922 4.40131 -0.002695 -0.007428 0.007093 +In 1.45842 4.38786 1.46968 -0.000496 0.009019 -0.001376 +In 4.39745 1.46805 1.47017 0.006302 -0.003667 -0.00143 +In 4.39162 4.37512 4.40217 0.003386 0.010942 0.004239 +P 9.5957 9.4961 8.25971 -0.029516 0.015943 -0.021654 +P 7.97225 8.06995 8.25947 0.033753 -0.014046 -0.014049 +P 0.08419 0.07108 8.82362 0.003076 -0.002044 -0.009216 +P 0.04308 8.75027 0.07251 -0.001676 -0.007466 0.001294 +P 8.77765 0.01195 0.04515 -0.015786 0.006466 0.009819 +P 0.10699 8.79207 5.76076 -0.003547 -0.001221 0.006762 +P 0.00758 5.85108 8.80415 0.008987 -0.004145 -0.000763 +P 8.7714 0.02508 5.8334 0.004136 0.007644 -0.01096 +P 8.78928 5.84264 0.04383 0.007722 -0.006929 0.01384 +P 5.84823 0.00343 8.8044 -0.003321 0.006933 -0.000954 +P 5.81418 8.81253 0.0711 0.005448 0.005593 0.004472 +P 8.7929 5.82827 5.8337 -0.006983 -0.007422 -0.011771 +P 5.74879 8.769 5.76044 0.003796 0.0037 0.007108 +P 5.77647 5.78571 8.82099 -0.002072 0.002881 -0.003717 +P 2.92816 8.7826 8.7803 0.001247 -0.003787 -0.003151 +P 8.78378 2.92676 8.77949 -0.005932 0.001501 0.00418 +P 8.78193 8.78085 2.94857 -0.002503 0.000247 0.007121 +P 2.9343 0.01501 0.00653 -0.005554 0.001279 0.008477 +P 0.00092 2.93964 -0.00211 0.007498 0.001272 0.005716 +P 0.00208 0.01421 2.93997 0.003138 -0.004102 -0.003591 +P 2.92627 0.01284 5.85555 0.005912 -0.004501 0.003719 +P 11.69019 2.91418 5.86419 0.005364 0.003284 0.003049 +P 2.92208 5.84289 0.00701 0.004833 0.001038 0.009434 +P 0.00477 5.83257 2.94098 0.00844 0.003093 0.00407 +P 5.85959 2.91364 -0.00071 -0.003897 0.001043 0.007093 +P 5.85131 0.02252 2.94021 -0.002879 -0.002384 0.005537 +P 2.92989 5.84316 5.85438 -0.005155 0.007573 0.002908 +P 5.8746 2.9384 5.86175 0.002145 -0.000423 0.006125 +P 5.85519 5.8395 2.94055 -4.6e-5 0.006498 -0.006808 +P 2.93232 2.93197 8.75696 0.000527 -0.000253 -0.002714 +P 2.92907 8.78298 2.88443 0.002558 -0.002903 -0.000337 +P 8.78486 2.92746 2.91037 -0.003637 0.001321 -0.000972 +P 2.92785 2.92809 2.92817 0.000725 -0.001677 -9.8e-5 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86615371 stress="0.26308 2.34502 0.0344 2.34502 -1.45871 -0.02272 0.0344 -0.02272 1.29649" pbc="T T T" +In 10.40208 10.35215 10.42024 -0.016943 0.004126 0.007257 +In 10.40369 7.24898 7.17576 0.001877 -0.010247 -0.004718 +In 7.15871 10.31302 7.17508 -0.001093 0.009127 -0.006507 +In 7.16545 7.21131 10.41999 0.014527 -0.0018 -0.007536 +In 1.46378 10.26365 7.33268 -0.002354 -0.007017 -0.004459 +In 1.47742 7.32508 10.25186 0.006269 -2.6e-5 0.009695 +In 10.25345 1.43595 7.34977 -0.001057 0.007998 -0.003293 +In 10.24661 7.30775 1.50925 0.002835 0.000701 0.009184 +In 7.34016 1.46132 10.24791 -0.008832 0.009258 0.004909 +In 7.31826 10.25527 1.50903 -0.007025 -0.007365 0.007653 +In 10.24975 10.24804 4.40043 0.000932 -0.009027 -0.000126 +In 10.22708 4.39167 10.24849 -0.002096 -0.004072 -0.001832 +In 4.37837 10.23914 10.25341 -0.003478 -0.008968 0.001563 +In 7.31504 7.31346 4.4017 -0.005363 0.007308 -0.010721 +In 7.3122 4.41569 7.34896 -0.001205 -0.004822 -0.001732 +In 4.39199 7.2994 7.33375 -0.00279 0.002785 -0.010621 +In 1.51374 1.51873 10.25618 -0.004369 -0.000265 0.003586 +In 1.47263 10.26954 1.48068 -0.006551 0.00284 -0.013303 +In 10.2575 1.47757 1.47331 0.014297 -0.00037 -0.002393 +In 1.52425 7.29767 4.33527 -0.001315 0.008542 -0.00513 +In 1.45455 4.38385 7.31172 -0.001539 0.010666 -0.014112 +In 7.32967 1.49254 4.3784 -0.012229 0.007166 -0.007824 +In 4.40248 1.47192 7.31219 0.004841 -0.0086 -0.018385 +In 7.31062 4.37658 1.47451 -0.016895 0.005364 -0.001341 +In 4.385 7.29423 1.48175 0.002195 0.001092 -0.006895 +In 10.23786 4.3613 4.38222 0.000182 -0.001215 -0.028474 +In 4.33242 10.26711 4.33784 0.009445 -0.014274 -0.013352 +In 4.34944 4.34098 10.26112 -0.000937 0.002772 -0.009711 +In 1.46487 1.47894 4.40253 -0.006542 -0.007027 1.1e-5 +In 1.458 4.38893 1.46994 0.001964 -0.002454 -0.001598 +In 4.39883 1.46767 1.47052 -0.006411 -0.003608 -0.004693 +In 4.39178 4.37549 4.40304 0.003286 0.012005 0.000625 +P 9.59394 9.4987 8.25848 -0.013551 0.028663 -0.011254 +P 7.97543 8.06788 8.25791 0.011046 -0.026973 0.003644 +P 0.08263 0.07074 8.82294 0.011492 -0.004397 -0.010564 +P 0.04154 8.74979 0.07129 0.001928 -0.011774 0.002791 +P 8.77646 0.01313 0.04559 -0.014381 -0.001953 0.006275 +P 0.10578 8.79083 5.76181 -0.001771 0.006681 0.009778 +P 0.00759 5.85076 8.80436 0.008775 -0.001264 -0.00127 +P 8.77169 0.02638 5.83312 0.006625 0.003412 -0.011493 +P 8.79064 5.84165 0.04427 0.006685 -0.001463 0.014104 +P 5.84818 0.00422 8.80466 0.000476 0.001575 -0.001727 +P 5.81547 8.8129 0.06991 0.006058 0.01174 0.008356 +P 8.79309 5.82768 5.83281 -0.009034 -0.010863 -0.007903 +P 5.75005 8.76989 5.76115 0.000581 0.004027 0.012056 +P 5.77737 5.78629 8.8208 -0.007366 -0.001094 -8.4e-5 +P 2.92806 8.78217 8.7809 0.002196 -0.000263 -0.004459 +P 8.78356 2.92644 8.78042 -0.003722 0.004248 0.003461 +P 8.78198 8.78077 2.94866 -0.002156 0.001627 0.013434 +P 2.93308 0.01495 0.00568 0.004122 0.004939 0.019947 +P 0.00012 2.93957 -0.00299 0.019112 0.00188 0.018973 +P 0.0015 0.014 2.93913 0.007246 0.001295 0.005626 +P 2.92788 0.01194 5.855 -0.006218 0.002934 0.012475 +P 11.68897 2.91554 5.86417 0.017603 -0.011537 0.007203 +P 2.92353 5.84184 0.00667 -0.002624 0.004819 0.012358 +P 0.00491 5.83294 2.94227 0.009133 0.000101 0.000407 +P 5.85888 2.91487 -0.00153 -0.00305 -0.006278 0.014956 +P 5.85164 0.02236 2.94166 -0.007925 -0.003645 0.002064 +P 2.92823 5.84374 5.85407 0.007489 0.00557 0.008758 +P 5.87544 2.93833 5.86232 -0.001615 0.000134 0.003457 +P 5.85548 5.8398 2.93981 0.000423 0.00223 -0.001772 +P 2.93196 2.93105 8.75748 -0.005166 -0.00127 -0.0072 +P 2.92844 8.78371 2.88231 0.007183 -0.01135 0.003241 +P 8.78493 2.92668 2.90852 -0.002462 0.008712 0.013368 +P 2.92801 2.92794 2.9288 -0.000758 -0.001059 -0.004736 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86707653 stress="0.19429 2.49003 0.03635 2.49003 -1.46168 0.01687 0.03635 0.01687 1.27423" pbc="T T T" +In 10.39987 10.35288 10.42111 -0.011172 0.001019 -0.006694 +In 10.40264 7.24781 7.17633 -0.004957 -0.010184 -0.004374 +In 7.15991 10.31448 7.17536 0.00519 0.005538 -0.002958 +In 7.16754 7.21066 10.41989 0.010552 2.7e-5 -0.001857 +In 1.46384 10.26306 7.33198 0.001719 -0.004709 0.002865 +In 1.47827 7.32414 10.25307 0.006603 0.002847 0.000439 +In 10.25314 1.437 7.34947 -0.000579 0.004318 0.000897 +In 10.24717 7.30751 1.51075 -0.001449 0.002209 0.009595 +In 7.33871 1.46248 10.24883 -0.004703 0.004904 0.000864 +In 7.31771 10.25518 1.51035 -0.00185 -0.004208 0.009925 +In 10.25007 10.24752 4.40098 0.001465 -0.002293 -0.002736 +In 10.22754 4.39121 10.24843 0.000701 -0.002778 0.001894 +In 4.37824 10.23903 10.2535 -0.005707 -0.003003 0.001528 +In 7.31444 7.31392 4.40139 -0.004281 0.00263 -0.003478 +In 7.31259 4.41519 7.34912 -0.003314 0.000509 -4.0e-6 +In 4.39189 7.29973 7.33278 3.0e-6 0.001774 -0.000358 +In 1.51231 1.51803 10.2563 0.004259 -0.00041 -0.000622 +In 1.47086 10.26957 1.47875 0.002594 -0.002689 -0.000684 +In 10.25834 1.47735 1.4726 0.003277 0.00158 0.004955 +In 1.52422 7.29925 4.33474 2.6e-5 0.003779 0.004443 +In 1.45437 4.38438 7.311 0.004108 0.005354 -0.00729 +In 7.32926 1.49315 4.37771 -0.008524 0.006039 -0.003408 +In 4.4029 1.47131 7.31104 0.000158 -0.001954 -0.008071 +In 7.30961 4.37679 1.47382 -0.006451 0.002727 0.00563 +In 4.38602 7.29447 1.4802 0.002776 0.002872 -0.001298 +In 10.23779 4.36081 4.37999 0.00489 -0.002671 -0.009217 +In 4.33264 10.26518 4.33668 0.002949 -0.004053 0.000519 +In 4.3492 4.34078 10.25952 -0.00327 0.001445 -0.003458 +In 1.46436 1.47818 4.4033 0.003655 -0.003277 -0.003544 +In 1.4579 4.38941 1.46997 0.009533 -0.00447 0.00597 +In 4.39916 1.46714 1.47034 -0.010317 -0.000991 0.004856 +In 4.39216 4.37672 4.40363 -0.001175 0.004107 -0.002669 +P 9.59171 9.50273 8.25677 -0.012216 0.021518 -0.001537 +P 7.97836 8.06434 8.25724 0.010314 -0.016438 -0.002126 +P 0.0826 0.07017 8.82164 0.003481 -0.004952 0.000607 +P 0.04074 8.74851 0.07075 -0.005003 -0.003277 -0.001732 +P 8.77451 0.01371 0.04639 -0.007465 0.000237 0.008339 +P 0.10487 8.79061 5.76328 -0.001607 0.001561 0.00526 +P 0.00833 5.85046 8.80439 0.004549 0.002301 0.00261 +P 8.77242 0.02747 5.83198 0.000944 0.005739 -0.01245 +P 8.79205 5.84091 0.04572 0.002278 0.000186 0.008867 +P 5.84819 0.00485 8.80468 7.9e-5 -0.003106 0.001437 +P 5.81678 8.81411 0.06986 0.007077 -0.000559 -0.001166 +P 8.79246 5.82641 5.83159 -0.002487 -0.008876 -0.010441 +P 5.75089 8.77079 5.76261 0.00365 0.00109 0.007984 +P 5.77732 5.78656 8.82068 -0.003219 0.00203 -0.001738 +P 2.92818 8.78187 8.7809 -0.000402 -0.001076 -0.001538 +P 8.78311 2.92659 8.78129 -0.001027 0.000997 0.002529 +P 8.78183 8.78085 2.94983 0.001338 0.001408 0.0061 +P 2.93266 0.01531 0.0068 0.006252 0.000416 0.005429 +P 0.00121 2.93968 -0.00196 0.010469 0.003332 0.00946 +P 0.00174 0.01397 2.93907 0.002864 -0.004356 0.007076 +P 2.92837 0.01162 5.8557 -0.00588 -0.006968 -0.00308 +P 11.68967 2.91543 5.86476 0.00662 -0.003686 -0.004643 +P 2.92423 5.84159 0.0075 -0.001306 0.000256 0.004387 +P 0.00576 5.83317 2.94312 0.008762 0.000109 -0.003403 +P 5.85818 2.91513 -0.0008 -0.008305 -0.00256 0.008121 +P 5.85119 0.02196 2.94274 -0.007366 3.1e-5 -0.003869 +P 2.92781 5.84456 5.85461 0.007492 0.006735 -0.001602 +P 5.87583 2.93831 5.86297 -0.004846 0.00316 -0.004315 +P 5.8557 5.84018 2.93921 -0.003231 0.004174 0.001144 +P 2.9313 2.93037 8.75721 -0.004784 -0.003425 -0.010273 +P 2.92865 8.78322 2.88124 0.00037 -0.005301 -0.006618 +P 8.78477 2.92692 2.90848 -0.004748 0.002487 -0.002637 +P 2.92805 2.92776 2.92881 0.000644 0.000821 0.002159 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86738795 stress="0.14016 2.60393 0.03795 2.60393 -1.46086 0.0483 0.03795 0.0483 1.25778" pbc="T T T" +In 10.39807 10.35348 10.42181 -0.006659 -0.001489 -0.01792 +In 10.40179 7.24685 7.1768 -0.010382 -0.010496 -0.004239 +In 7.16089 10.31567 7.17559 0.01016 0.003019 -0.000285 +In 7.16924 7.21013 10.41982 0.00743 0.001554 0.002652 +In 1.46388 10.26258 7.3314 0.00495 -0.002963 0.008857 +In 1.47896 7.32337 10.25405 0.007023 0.005102 -0.00686 +In 10.25288 1.43786 7.34923 -0.000161 0.001392 0.004261 +In 10.24763 7.30731 1.51197 -0.004911 0.003508 0.0101 +In 7.33753 1.46342 10.24958 -0.00121 0.001322 -0.002518 +In 7.31727 10.25511 1.51143 0.002245 -0.001831 0.011903 +In 10.25034 10.2471 4.40143 0.001915 0.002932 -0.004845 +In 10.22792 4.39083 10.24839 0.002953 -0.001821 0.0049 +In 4.37813 10.23895 10.25357 -0.007646 0.001531 0.001606 +In 7.31395 7.31429 4.40114 -0.003492 -0.000986 0.002164 +In 7.3129 4.41478 7.34925 -0.005 0.004756 0.001385 +In 4.39181 7.3 7.33199 0.002253 0.001042 0.007771 +In 1.51113 1.51747 10.2564 0.011199 -0.000554 -0.00396 +In 1.46942 10.26959 1.47718 0.010034 -0.007097 0.009546 +In 10.25902 1.47716 1.47202 -0.005347 0.003181 0.01099 +In 1.52419 7.30054 4.33431 0.001084 1.4e-5 0.012209 +In 1.45423 4.38481 7.3104 0.008671 0.001342 -0.002051 +In 7.32892 1.49365 4.37715 -0.005792 0.005261 9.6e-5 +In 4.40325 1.47081 7.31011 -0.003516 0.003264 -3.0e-6 +In 7.30879 4.37695 1.47325 0.001839 0.000691 0.011412 +In 4.38685 7.29467 1.47894 0.003264 0.00435 0.003257 +In 10.23773 4.3604 4.37818 0.008741 -0.003669 0.006059 +In 4.33283 10.26361 4.33573 -0.00207 0.004155 0.011677 +In 4.349 4.34062 10.25822 -0.005152 0.000509 0.001793 +In 1.46395 1.47755 4.40393 0.011822 -0.000379 -0.0064 +In 1.45782 4.38979 1.46999 0.015742 -0.006106 0.012147 +In 4.39943 1.46671 1.4702 -0.013538 0.00106 0.012595 +In 4.39247 4.37772 4.40412 -0.004782 -0.002223 -0.005441 +P 9.58989 9.50601 8.25537 -0.011466 0.015584 0.006561 +P 7.98074 8.06144 8.25669 0.010045 -0.007849 -0.006643 +P 0.08258 0.0697 8.82057 -0.00302 -0.005378 0.009722 +P 0.04008 8.74746 0.07032 -0.010617 0.003642 -0.00535 +P 8.77293 0.01419 0.04704 -0.001791 0.002001 0.010039 +P 0.10413 8.79044 5.76449 -0.001478 -0.002602 0.001627 +P 0.00893 5.85021 8.80441 0.001169 0.005194 0.005742 +P 8.77302 0.02837 5.83106 -0.003693 0.007639 -0.013231 +P 8.79321 5.8403 0.0469 -0.00133 0.001538 0.00462 +P 5.8482 0.00537 8.8047 -0.000277 -0.006877 0.003983 +P 5.81785 8.8151 0.06981 0.00784 -0.010541 -0.008846 +P 8.79194 5.82537 5.8306 0.002853 -0.007268 -0.012513 +P 5.75158 8.77151 5.7638 0.006141 -0.001291 0.004689 +P 5.77728 5.78678 8.82058 0.000177 0.004575 -0.003047 +P 2.92828 8.78163 8.7809 -0.0025 -0.001719 0.000878 +P 8.78275 2.92671 8.782 0.001178 -0.001632 0.001797 +P 8.78171 8.78092 2.95079 0.004179 0.001238 0.000178 +P 2.93232 0.01561 0.00772 0.007972 -0.003256 -0.006319 +P 0.00211 2.93977 -0.00112 0.00345 0.004475 0.001757 +P 0.00194 0.01396 2.93902 -0.000666 -0.008931 0.008282 +P 2.92877 0.01136 5.85627 -0.005668 -0.01498 -0.015686 +P 11.69024 2.91534 5.86525 -0.002256 0.002639 -0.014246 +P 2.92479 5.84138 0.00817 -0.000237 -0.003435 -0.002067 +P 0.00646 5.83337 2.94381 0.008439 9.6e-5 -0.006466 +P 5.8576 2.91533 -0.0002 -0.012588 0.000471 0.002603 +P 5.85082 0.02164 2.94362 -0.006921 0.003021 -0.008665 +P 2.92747 5.84523 5.85504 0.007515 0.007684 -0.009992 +P 5.87614 2.93828 5.8635 -0.007474 0.005598 -0.010628 +P 5.85588 5.84049 2.93871 -0.006206 0.005761 0.003545 +P 2.93077 2.92981 8.75698 -0.004466 -0.005131 -0.012733 +P 2.92881 8.78282 2.88037 -0.005114 -0.000438 -0.014582 +P 8.78463 2.92712 2.90844 -0.006635 -0.00256 -0.015619 +P 2.92808 2.92761 2.92881 0.001777 0.002361 0.007752 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86813609 stress="0.06342 2.56201 0.02998 2.56201 -1.4476 0.04037 0.02998 0.04037 1.26093" pbc="T T T" +In 10.39571 10.3539 10.42074 -0.005538 0.001935 0.004212 +In 10.39997 7.24493 7.17683 -0.011544 -0.003907 -0.00115 +In 7.16281 10.31709 7.17578 0.013252 0.003547 0.001836 +In 7.17158 7.20978 10.42 0.006941 -0.002216 -0.003108 +In 1.4644 10.26183 7.33171 -0.001304 0.000585 0.007882 +In 1.48029 7.32314 10.25432 -0.002276 0.004783 -7.7e-5 +In 10.25262 1.43881 7.34941 0.003423 -0.003828 0.000459 +In 10.24759 7.30746 1.5141 -0.000475 0.00114 0.000787 +In 7.3363 1.46444 10.25004 -0.000151 -0.004 0.003849 +In 7.31707 10.25487 1.51361 0.001158 -0.000263 0.002073 +In 10.25078 10.24699 4.40138 0.000531 0.003514 0.001684 +In 10.22856 4.3903 10.24882 0.003604 0.003013 0.00756 +In 4.37728 10.23901 10.25379 0.001379 -0.001902 0.001858 +In 7.31315 7.31454 4.40111 0.001935 -0.002778 0.004904 +In 7.31272 4.41486 7.34951 -0.002533 0.0043 -0.00163 +In 4.39196 7.30035 7.332 0.004232 0.001342 0.008352 +In 1.51111 1.51688 10.2561 0.006813 -0.000857 -0.001169 +In 1.46902 10.26892 1.47661 0.001399 -0.003384 0.001417 +In 10.25915 1.4773 1.47254 -0.001679 -0.001927 0.00609 +In 1.52427 7.30176 4.33509 0.000419 -0.000112 0.00472 +In 1.45493 4.38535 7.30965 0.001979 0.003167 -0.003446 +In 7.32804 1.49463 4.37663 -0.004262 0.003962 -0.005502 +In 4.40324 1.47065 7.30922 -0.003595 -0.004467 -0.001154 +In 7.30819 4.37718 1.47383 -0.001051 0.002262 0.003312 +In 4.38795 7.29528 1.47805 0.001935 0.001361 -0.002318 +In 10.23853 4.35966 4.37705 0.004653 -0.004542 -0.001097 +In 4.3328 10.26252 4.33597 -0.001424 -0.001578 0.003961 +In 4.34831 4.34052 10.25715 -0.004659 -0.001935 -0.000467 +In 1.46471 1.47693 4.4039 0.005607 -0.000944 -0.004961 +In 1.45927 4.38957 1.47119 0.010713 -0.0026 0.005562 +In 4.39837 1.4664 1.47128 -0.009322 0.00306 0.006522 +In 4.39229 4.37846 4.40405 -0.003182 -0.000458 -0.00516 +P 9.58706 9.51063 8.25469 -0.013161 0.001395 -0.007817 +P 7.98397 8.05794 8.25553 0.009446 -0.004138 -0.004654 +P 0.08227 0.06873 8.82051 -0.001694 0.002382 0.007277 +P 0.03843 8.74682 0.06939 -0.00815 0.010041 -0.006437 +P 8.77125 0.01483 0.04864 0.006269 0.001081 0.003107 +P 0.10329 8.79001 5.76578 -0.007084 -0.002622 0.006414 +P 0.00961 5.85048 8.80499 -0.002196 0.002799 0.000635 +P 8.77322 0.02996 5.8289 -0.002948 0.008624 -0.007304 +P 8.79417 5.83988 0.04847 -0.002714 -0.000674 0.001494 +P 5.84818 0.00519 8.80511 -0.002034 -0.006048 -0.000819 +P 5.81962 8.81502 0.06891 0.003976 -0.005956 -0.008371 +P 8.79172 5.82368 5.82844 0.001012 -0.00708 -0.010091 +P 5.75283 8.77208 5.76538 0.004674 -0.000127 0.003065 +P 5.77726 5.78744 8.82019 0.001995 0.002494 0.004533 +P 2.92813 8.78124 8.78099 0.002633 0.000301 0.001897 +P 8.78252 2.92667 8.78285 0.00048 0.001732 -0.000827 +P 8.782 8.7811 2.95171 0.000296 -0.001057 0.003129 +P 2.93277 0.01558 0.00798 -0.000306 -0.003537 -0.006283 +P 0.00329 2.94029 -0.00015 0.002112 -0.002912 -0.000657 +P 0.00206 0.01307 2.93977 0.002505 -0.00238 -0.000771 +P 2.9286 0.00966 5.85529 -0.003019 -0.007145 -0.005993 +P 11.69057 2.91551 5.86432 0.000249 0.000354 -0.007708 +P 2.9253 5.84086 0.0086 0.001489 -0.000697 -0.004491 +P 0.00794 5.83356 2.94383 0.004337 -0.0001 -0.000859 +P 5.85584 2.91557 0.00061 -0.009431 0.003144 0.000396 +P 5.8498 0.02162 2.94361 -0.004787 0.002012 -0.000811 +P 2.92788 5.84662 5.85449 0.007408 0.002796 -0.0062 +P 5.87572 2.9388 5.86298 -0.006928 0.005808 -0.006261 +P 5.85545 5.84133 2.93858 -0.005593 0.002567 0.004898 +P 2.92982 2.92878 8.75553 0.002181 0.000428 -0.006498 +P 2.92848 8.7824 2.87813 0.000766 0.000785 0.003182 +P 8.78386 2.92706 2.90689 -0.00164 -0.000622 -0.003644 +P 2.92829 2.9277 2.92956 0.002877 7.9e-5 0.010673 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86842862 stress="-0.00146 2.52661 0.0237 2.52661 -1.43448 0.03435 0.0237 0.03435 1.26394" pbc="T T T" +In 10.39372 10.35426 10.41983 -0.004957 0.004872 0.022619 +In 10.39843 7.2433 7.17686 -0.012636 0.000944 0.001182 +In 7.16444 10.3183 7.17594 0.016014 0.0044 0.003494 +In 7.17356 7.20948 10.42016 0.006879 -0.005447 -0.007911 +In 1.46484 10.2612 7.33198 -0.006424 0.003456 0.00728 +In 1.48143 7.32295 10.25455 -0.009912 0.004538 0.005521 +In 10.2524 1.43962 7.34957 0.006403 -0.008167 -0.002702 +In 10.24756 7.30759 1.51591 0.003167 -0.000829 -0.007013 +In 7.33525 1.46531 10.25044 0.000526 -0.008341 0.009265 +In 7.31689 10.25466 1.51545 0.000296 0.001044 -0.00618 +In 10.25115 10.24689 4.40134 -0.000562 0.004095 0.007066 +In 10.2291 4.38984 10.24918 0.004261 0.007033 0.009975 +In 4.37656 10.23907 10.25398 0.008797 -0.004734 0.002058 +In 7.31247 7.31476 4.40108 0.006368 -0.004312 0.007309 +In 7.31256 4.41492 7.34973 -0.000565 0.004041 -0.004243 +In 4.39208 7.30065 7.33201 0.005955 0.001658 0.008996 +In 1.51109 1.51638 10.25585 0.003352 -0.001145 0.001103 +In 1.46868 10.26836 1.47613 -0.005801 -0.000323 -0.005374 +In 10.25927 1.47741 1.47298 0.001274 -0.006186 0.002212 +In 1.52434 7.3028 4.33575 -0.00014 -0.000137 -0.001288 +In 1.45553 4.38581 7.309 -0.003444 0.00478 -0.004703 +In 7.3273 1.49546 4.37619 -0.003103 0.003001 -0.010267 +In 4.40323 1.47051 7.30847 -0.00374 -0.010968 -0.002202 +In 7.30768 4.37737 1.47431 -0.003573 0.003641 -0.003369 +In 4.38888 7.2958 1.4773 0.000926 -0.001061 -0.007054 +In 10.2392 4.35904 4.37609 0.001396 -0.005433 -0.007201 +In 4.33277 10.26159 4.33617 -0.000885 -0.006506 -0.002344 +In 4.34773 4.34043 10.25625 -0.004349 -0.004032 -0.002392 +In 1.46535 1.4764 4.40388 0.000668 -0.001444 -0.003923 +In 1.4605 4.38937 1.47221 0.006668 0.000211 0.000104 +In 4.39747 1.46613 1.47221 -0.005959 0.004814 0.001503 +In 4.39214 4.37909 4.40399 -0.00195 0.001107 -0.00505 +P 9.58465 9.51456 8.2541 -0.0152 -0.010632 -0.019836 +P 7.98672 8.05497 8.25454 0.009453 -0.000795 -0.002864 +P 0.082 0.06791 8.82045 -0.000604 0.008875 0.005204 +P 0.03703 8.74628 0.06859 -0.006061 0.015413 -0.007372 +P 8.76983 0.01538 0.04999 0.013082 0.000305 -0.002775 +P 0.10257 8.78966 5.76688 -0.011848 -0.002658 0.010463 +P 0.01019 5.8507 8.80548 -0.004986 0.000722 -0.003726 +P 8.7734 0.03131 5.82707 -0.002337 0.009452 -0.002339 +P 8.79499 5.83951 0.0498 -0.003918 -0.002528 -0.001166 +P 5.84817 0.00504 8.80545 -0.003587 -0.005311 -0.0049 +P 5.82113 8.81494 0.06815 0.000707 -0.002106 -0.007972 +P 8.79154 5.82224 5.82661 -0.000546 -0.006933 -0.008085 +P 5.75389 8.77256 5.76672 0.003461 0.000831 0.001707 +P 5.77724 5.78799 8.81986 0.003557 0.00076 0.010877 +P 2.92801 8.7809 8.78107 0.006956 0.002003 0.002761 +P 8.78232 2.92663 8.78358 -0.000114 0.004552 -0.003049 +P 8.78225 8.78126 2.9525 -0.003002 -0.003001 0.005586 +P 2.93315 0.01556 0.0082 -0.007322 -0.003794 -0.006289 +P 0.00429 2.94073 0.00067 0.000948 -0.009163 -0.002725 +P 0.00216 0.01232 2.94041 0.005194 0.003154 -0.008449 +P 2.92845 0.00821 5.85445 -0.00079 -0.000529 0.002156 +P 11.69084 2.91565 5.86354 0.002347 -0.00156 -0.002221 +P 2.92574 5.84041 0.00897 0.002981 0.001595 -0.006582 +P 0.00919 5.83372 2.94385 0.000857 -0.000265 0.003897 +P 5.85434 2.91578 0.00131 -0.006781 0.005423 -0.00152 +P 5.84894 0.02161 2.94361 -0.002996 0.001145 0.005843 +P 2.92822 5.84779 5.85402 0.007295 -0.001363 -0.003034 +P 5.87536 2.93924 5.86253 -0.006493 0.005981 -0.002604 +P 5.85508 5.84206 2.93847 -0.00509 -0.000142 0.006025 +P 2.92902 2.92791 8.75431 0.007785 0.005105 -0.001276 +P 2.92819 8.78205 2.87623 0.005714 0.001797 0.018204 +P 8.78321 2.927 2.90558 0.002586 0.000971 0.006461 +P 2.92846 2.92778 2.9302 0.003801 -0.001873 0.013131 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86901623 stress="-0.03336 2.52488 0.0321 2.52488 -1.36253 0.00607 0.0321 0.00607 1.20839" pbc="T T T" +In 10.39112 10.35514 10.42128 -0.007318 0.004412 -0.019311 +In 10.3955 7.24171 7.17702 -0.010337 -0.007624 -0.000388 +In 7.16781 10.32002 7.17647 0.007095 0.004397 -0.00199 +In 7.17634 7.2086 10.41949 0.004983 -0.003611 -0.007783 +In 1.46462 10.26091 7.33302 -0.007911 0.002956 0.006008 +In 1.48155 7.32323 10.25537 -0.010889 0.00393 0.001168 +In 10.25285 1.43959 7.34945 0.00258 -0.0009 -0.002465 +In 10.24786 7.30764 1.51705 0.003445 -0.000346 -0.008109 +In 7.33422 1.46533 10.25183 -0.000683 -0.002797 0.001971 +In 7.31675 10.25456 1.51672 -0.001347 0.001554 -0.008098 +In 10.25147 10.24722 4.40204 -0.001089 0.004852 0.005721 +In 10.23012 4.39011 10.25061 0.001639 0.000647 0.002884 +In 4.37674 10.23863 10.25439 0.00907 -0.002825 -0.00013 +In 7.31244 7.31453 4.40183 0.002406 -0.003545 0.005939 +In 7.31233 4.41542 7.34951 -0.001081 0.000462 -0.003519 +In 4.39283 7.30114 7.33296 0.007011 -0.000454 0.004373 +In 1.51142 1.51574 10.25571 0.003632 0.005705 -0.002998 +In 1.46772 10.26773 1.47507 0.000185 -0.001996 -0.00231 +In 10.25951 1.47688 1.47366 0.004033 0.000332 0.000578 +In 1.5244 7.30387 4.3363 -0.004127 0.001731 0.004419 +In 1.45578 4.38679 7.30784 -0.002974 0.003988 -0.004807 +In 7.32619 1.49665 4.37465 -0.005046 0.005792 -0.003861 +In 4.40282 1.46922 7.30746 0.000437 -0.006537 -0.004725 +In 7.30677 4.37795 1.47446 -0.006528 0.001122 -0.001625 +In 4.38995 7.29622 1.47578 -0.001718 0.000427 -0.003254 +In 10.24005 4.35781 4.37433 0.001483 -0.004093 -0.00615 +In 4.33266 10.25995 4.33613 0.005577 -0.002563 0.003542 +In 4.34666 4.33992 10.25507 0.000461 -0.000648 -0.005066 +In 1.46609 1.47569 4.40345 -0.004349 -0.003409 0.002824 +In 1.46247 4.3892 1.47327 -0.000245 -0.001098 -0.004886 +In 4.39592 1.46637 1.47332 -0.002162 0.000302 -0.005341 +In 4.39179 4.37985 4.4034 0.001668 0.002776 0.001113 +P 9.58055 9.5175 8.25141 0.017852 0.017588 0.01236 +P 7.99056 8.0518 8.25321 -0.015936 -0.020485 0.000656 +P 0.08166 0.068 8.82095 -0.005019 0.001978 0.007622 +P 0.03494 8.74734 0.067 -0.00059 0.00218 0.001901 +P 8.76973 0.01597 0.0511 0.000752 0.001777 0.002536 +P 0.10058 8.78901 5.76913 -0.004953 -0.002206 0.00719 +P 0.01027 5.85101 8.8056 -0.006068 0.002531 -0.004499 +P 8.77334 0.0337 5.82492 -0.000432 0.011155 -0.002232 +P 8.79542 5.83887 0.05106 -0.000322 -5.5e-5 0.000438 +P 5.84777 0.00432 8.80529 0.002878 -0.001393 -0.002178 +P 5.82277 8.81465 0.06652 0.00517 -0.000894 -0.002381 +P 8.79129 5.82002 5.82386 0.002815 -0.007366 -0.002135 +P 5.75535 8.77315 5.76829 0.007372 0.003391 0.005622 +P 5.7776 5.78865 8.82066 0.002615 -0.005274 0.008776 +P 2.92861 8.78077 8.78143 0.000975 0.001945 0.005104 +P 8.7821 2.92707 8.784 0.00166 0.001759 0.000851 +P 8.78219 8.78111 2.9539 -0.001047 -0.001271 0.000688 +P 2.93277 0.01513 0.00776 -0.002965 -0.003652 -0.00017 +P 0.00543 2.94022 0.00123 0.001659 -0.006772 0.00251 +P 0.00282 0.01188 2.94019 0.002663 0.001606 -0.005659 +P 2.92822 0.00666 5.85382 -0.003043 -0.000149 0.005424 +P 11.69138 2.91564 5.86249 0.003131 -0.003933 0.002902 +P 2.9265 5.84011 0.00866 -0.002066 0.004382 -0.004864 +P 0.01058 5.83386 2.94428 -0.001526 0.000163 -0.000227 +P 5.85208 2.91656 0.00187 0.001167 5.0e-5 -0.000567 +P 5.84772 0.02171 2.94422 -0.001174 -0.002754 0.000584 +P 2.92935 5.84886 5.85321 0.00302 0.000431 0.005587 +P 5.8743 2.94033 5.86179 -0.002609 -0.001957 0.003249 +P 5.85416 5.84279 2.93899 0.001641 0.001025 -0.000194 +P 2.92902 2.92754 8.7529 0.001941 0.00278 -3.5e-5 +P 2.9285 8.78187 2.87619 0.000552 6.3e-5 0.005312 +P 8.78281 2.92705 2.9049 0.003024 0.001406 -0.000473 +P 2.92904 2.92766 2.93225 -0.001034 -0.000988 0.002575 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86908926 stress="-0.0505 2.5217 0.03592 2.5217 -1.33603 -0.00613 0.03592 -0.00613 1.18085" pbc="T T T" +In 10.39003 10.35552 10.42189 -0.00822 0.004267 -0.036668 +In 10.39427 7.24104 7.17708 -0.00929 -0.011281 -0.001117 +In 7.16923 10.32074 7.1767 0.003241 0.004545 -0.004371 +In 7.17751 7.20823 10.4192 0.004185 -0.002839 -0.007775 +In 1.46453 10.26079 7.33346 -0.008614 0.002818 0.005499 +In 1.48161 7.32334 10.25572 -0.011435 0.003731 -0.000623 +In 10.25304 1.43958 7.3494 0.001065 0.002029 -0.002452 +In 10.24798 7.30766 1.51753 0.003585 -0.000136 -0.008656 +In 7.33379 1.46533 10.25241 -0.001122 -0.000604 -0.00104 +In 7.31669 10.25452 1.51725 -0.002031 0.001774 -0.008966 +In 10.25161 10.24736 4.40234 -0.001377 0.005246 0.005222 +In 10.23054 4.39023 10.25121 0.000516 -0.001923 -5.3e-5 +In 4.37682 10.23844 10.25456 0.009308 -0.002066 -0.001037 +In 7.31242 7.31444 4.40214 0.000866 -0.003315 0.005444 +In 7.31224 4.41562 7.34942 -0.001307 -0.000989 -0.003298 +In 4.39315 7.30134 7.33336 0.007486 -0.001346 0.00249 +In 1.51156 1.51547 10.25565 0.003783 0.008593 -0.00469 +In 1.46732 10.26747 1.47462 0.002661 -0.002663 -0.001057 +In 10.25962 1.47665 1.47395 0.005193 0.003003 -9.4e-5 +In 1.52442 7.30431 4.33653 -0.005802 0.00243 0.006764 +In 1.45589 4.3872 7.30735 -0.002844 0.003648 -0.004813 +In 7.32573 1.49714 4.374 -0.005811 0.006924 -0.001218 +In 4.40265 1.46867 7.30704 0.002171 -0.004718 -0.005716 +In 7.30639 4.3782 1.47452 -0.007765 9.4e-5 -0.000919 +In 4.3904 7.2964 1.47514 -0.00288 0.000988 -0.001653 +In 10.2404 4.3573 4.37359 0.001455 -0.003492 -0.00569 +In 4.33261 10.25926 4.33611 0.008296 -0.000846 0.005991 +In 4.34621 4.3397 10.25457 0.002463 0.000756 -0.006186 +In 1.4664 1.4754 4.40326 -0.006488 -0.004222 0.005619 +In 1.46331 4.38912 1.47372 -0.003101 -0.001633 -0.006966 +In 4.39526 1.46647 1.47379 -0.000618 -0.001568 -0.008198 +In 4.39164 4.38017 4.40315 0.003177 0.00347 0.003654 +P 9.57882 9.51874 8.25027 0.031703 0.029252 0.025878 +P 7.99217 8.05047 8.25265 -0.026525 -0.028639 0.002183 +P 0.08152 0.06803 8.82115 -0.00692 -0.00093 0.008633 +P 0.03406 8.74779 0.06632 0.001678 -0.003409 0.005738 +P 8.76969 0.01622 0.05157 -0.004504 0.002452 0.004788 +P 0.09974 8.78873 5.77007 -0.002108 -0.00205 0.005889 +P 0.0103 5.85115 8.80564 -0.006484 0.003274 -0.004863 +P 8.77331 0.03471 5.82402 0.000375 0.011962 -0.002264 +P 8.7956 5.83861 0.05159 0.001214 0.00097 0.00113 +P 5.84761 0.00402 8.80522 0.005559 0.000279 -0.001074 +P 5.82346 8.81452 0.06583 0.007113 -0.00038 -8.0e-5 +P 8.79119 5.81909 5.82271 0.004232 -0.007628 0.000302 +P 5.75596 8.77339 5.76895 0.009062 0.004536 0.007326 +P 5.77775 5.78892 8.821 0.002243 -0.007817 0.007929 +P 2.92886 8.78071 8.78159 -0.001555 0.001922 0.006081 +P 8.78201 2.92726 8.78418 0.002404 0.000583 0.002506 +P 8.78216 8.78104 2.95449 -0.00022 -0.000538 -0.001373 +P 2.93261 0.01495 0.00758 -0.001105 -0.003596 0.002414 +P 0.00591 2.94001 0.00147 0.001982 -0.005776 0.004716 +P 0.00309 0.01169 2.94009 0.001624 0.000938 -0.00449 +P 2.92812 0.00601 5.85355 -0.004024 -2.7e-5 0.006811 +P 11.6916 2.91563 5.86205 0.003478 -0.004943 0.00509 +P 2.92682 5.83999 0.00853 -0.004204 0.005558 -0.004147 +P 0.01116 5.83392 2.94447 -0.002501 0.000357 -0.001972 +P 5.85112 2.91689 0.0021 0.004479 -0.002193 -0.000156 +P 5.84721 0.02176 2.94448 -0.000429 -0.00441 -0.001629 +P 2.92982 5.84932 5.85287 0.001254 0.001229 0.009241 +P 5.87386 2.94079 5.86148 -0.000988 -0.005289 0.005762 +P 5.85378 5.84309 2.93921 0.004468 0.00156 -0.002808 +P 2.92902 2.92739 8.75231 -0.000545 0.001787 0.000442 +P 2.92862 8.78179 2.87617 -0.001626 -0.000693 -0.00016 +P 8.78264 2.92707 2.90461 0.003203 0.001604 -0.00344 +P 2.92928 2.92761 2.93311 -0.00308 -0.000617 -0.00183 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86943139 stress="-0.13472 2.54212 0.0426 2.54212 -1.33293 5.0e-5 0.0426 5.0e-5 1.20794" pbc="T T T" +In 10.38804 10.35626 10.42111 -0.004479 0.00387 -0.023484 +In 10.39202 7.23953 7.17712 -0.010008 -0.007905 0.001337 +In 7.17148 10.32201 7.17683 0.00439 0.00263 -0.002437 +In 7.17943 7.20755 10.41843 0.001286 -0.002409 0.003991 +In 1.464 10.26074 7.33436 -0.007241 0.001098 0.004992 +In 1.48117 7.32369 10.2562 -0.010177 0.002622 -0.003944 +In 10.25336 1.43966 7.34921 -0.002203 0.006322 9.5e-5 +In 10.24833 7.30769 1.51784 0.001363 0.000974 -0.006217 +In 7.3331 1.46532 10.25323 0.000615 0.0027 -0.005421 +In 7.3165 10.25453 1.51762 -0.000756 0.000724 -0.006649 +In 10.25175 10.2478 4.40302 -0.001855 0.004118 0.001577 +In 10.2312 4.39031 10.2521 -0.000662 -0.005364 -0.003504 +In 4.37736 10.23807 10.25477 0.007222 0.000389 -0.001538 +In 7.31244 7.31414 4.40286 0.000606 -0.001551 0.002343 +In 7.31204 4.41588 7.34913 5.4e-5 -0.004819 -0.000779 +In 4.39396 7.30158 7.33407 0.005831 -0.001132 0.001845 +In 1.51194 1.51546 10.25535 0.00357 0.009041 -0.004042 +In 1.46684 10.26696 1.47391 0.00552 -0.002894 0.001508 +In 10.26001 1.47646 1.47438 0.004143 0.004517 -0.001519 +In 1.52419 7.30508 4.33718 -0.006191 0.001175 0.007937 +In 1.45592 4.38797 7.3064 -0.002229 0.001963 -0.001024 +In 7.32478 1.49819 4.37298 -0.005398 0.006836 0.000636 +In 4.4025 1.46765 7.30615 0.002828 -0.00134 -0.002414 +In 7.30547 4.37856 1.47457 -0.005262 -0.001562 -0.000342 +In 4.39093 7.29671 1.47412 -0.004185 0.001711 0.000947 +In 10.241 4.35638 4.37224 0.002947 -0.002979 -0.002965 +In 4.33291 10.2582 4.33636 0.00824 0.002133 0.008425 +In 4.34566 4.33941 10.25355 0.002756 0.001077 -0.001728 +In 1.46656 1.47477 4.40325 -0.006608 -0.0042 0.006791 +In 1.46439 4.38894 1.47407 -0.005719 -0.000784 -0.007644 +In 4.39426 1.46654 1.47411 0.00153 -0.004107 -0.009141 +In 4.39156 4.38081 4.40295 0.003699 0.002643 0.005699 +P 9.57772 9.5219 8.24978 0.009938 0.008195 0.015023 +P 7.99335 8.04719 8.25193 -0.005265 -0.007754 -0.007051 +P 0.081 0.06805 8.82185 -0.004436 0.001129 0.004571 +P 0.03284 8.7483 0.06559 0.000228 -0.00294 0.004783 +P 8.76943 0.01671 0.05247 -0.006396 0.002748 0.004135 +P 0.0984 8.78823 5.77174 -0.001309 -0.000714 0.005456 +P 0.01005 5.85149 8.80549 -0.004871 0.001709 -0.00345 +P 8.77329 0.03674 5.82258 0.001027 0.010923 -0.002071 +P 8.79593 5.83825 0.05243 0.002003 0.000572 0.001284 +P 5.84762 0.00358 8.80507 0.007561 0.002924 -0.000334 +P 5.8248 8.81432 0.06481 0.00799 -0.002614 0.001842 +P 8.79123 5.81736 5.82101 0.003512 -0.008824 0.001523 +P 5.75729 8.77396 5.77026 0.009606 0.003081 0.008663 +P 5.77808 5.78897 8.82186 0.002339 -0.009102 0.001487 +P 2.92917 8.78072 8.7821 -0.004428 0.001078 0.005113 +P 8.78199 2.92756 8.78456 0.002264 -0.001516 0.003475 +P 8.78211 8.78092 2.9553 0.001209 0.000958 -0.003969 +P 2.93233 0.01452 0.00742 0.002144 -0.002763 0.002034 +P 0.0067 2.93943 0.00204 0.001446 -0.001848 0.003983 +P 0.00358 0.01145 2.93975 -0.000371 -0.001719 -0.000694 +P 2.92779 0.00504 5.85346 -0.004795 -0.001976 0.006501 +P 11.69209 2.9154 5.86163 0.001923 -0.003389 0.005937 +P 2.92711 5.84005 0.00815 -0.006146 0.004836 -0.003983 +P 0.01191 5.83402 2.94465 -0.002265 0.000495 -0.004054 +P 5.84992 2.91728 0.00244 0.006507 -0.004273 -0.001214 +P 5.84644 0.02162 2.94478 0.00081 -0.004244 -0.004933 +P 2.93058 5.85004 5.85279 -0.000751 0.00349 0.011014 +P 5.87316 2.94123 5.86128 0.00103 -0.007205 0.007277 +P 5.85341 5.84362 2.93941 0.005805 0.002917 -0.004551 +P 2.92899 2.92724 8.75145 -0.002799 0.000441 -0.002761 +P 2.92874 8.78165 2.87613 -0.003135 -0.001468 -0.004324 +P 8.78253 2.92717 2.90403 0.000848 0.001426 -0.007596 +P 2.9295 2.92751 2.9343 -0.004848 -7.0e-5 -0.006447 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86958487 stress="-0.22902 2.56172 0.05024 2.56172 -1.33264 0.00652 0.05024 0.00652 1.23376" pbc="T T T" +In 10.38586 10.35708 10.42026 -0.000816 0.003567 -0.00895 +In 10.38956 7.23788 7.17717 -0.011267 -0.004836 0.00393 +In 7.17395 10.32341 7.17698 0.006134 0.001124 -0.000368 +In 7.18154 7.2068 10.41758 -0.001452 -0.002067 0.016834 +In 1.46342 10.26068 7.33535 -0.005847 -0.000834 0.004684 +In 1.48068 7.32406 10.25672 -0.00889 0.001492 -0.007407 +In 10.25372 1.43974 7.349 -0.00556 0.011037 0.002717 +In 10.24872 7.30771 1.51819 -0.000977 0.002205 -0.003381 +In 7.33234 1.4653 10.25412 0.002195 0.006277 -0.009839 +In 7.3163 10.25455 1.51804 0.000568 -0.000435 -0.003912 +In 10.2519 10.24829 4.40376 -0.00232 0.003096 -0.002113 +In 10.23192 4.3904 10.25308 -0.001678 -0.00906 -0.006902 +In 4.37795 10.23767 10.255 0.005142 0.0029 -0.001961 +In 7.31246 7.31382 4.40364 0.000324 0.00023 -0.000734 +In 7.31182 4.41617 7.34881 0.001415 -0.008808 0.00177 +In 4.39485 7.30185 7.33485 0.00428 -0.000787 0.001379 +In 1.51235 1.51546 10.25502 0.003533 0.009467 -0.003464 +In 1.46632 10.26641 1.47313 0.008412 -0.003368 0.004003 +In 10.26044 1.47624 1.47484 0.003114 0.006051 -0.002879 +In 1.52394 7.30593 4.33789 -0.006694 0.000115 0.009478 +In 1.45595 4.38883 7.30537 -0.001558 0.00036 0.002864 +In 7.32374 1.49935 4.37187 -0.005173 0.006976 0.002381 +In 4.40233 1.46653 7.30517 0.003512 0.002135 0.001022 +In 7.30447 4.37896 1.47462 -0.002708 -0.003268 0.000306 +In 4.39152 7.29705 1.473 -0.005375 0.002628 0.003385 +In 10.24165 4.35537 4.37076 0.004717 -0.002599 -0.000286 +In 4.33325 10.25703 4.33663 0.008259 0.004976 0.011176 +In 4.34506 4.3391 10.25243 0.002923 0.00137 0.002974 +In 1.46673 1.47408 4.40323 -0.006615 -0.004493 0.007997 +In 1.46559 4.38874 1.47445 -0.008295 0.000117 -0.008265 +In 4.39317 1.46662 1.47445 0.00364 -0.006865 -0.010068 +In 4.39147 4.3815 4.40273 0.004194 0.00206 0.007775 +P 9.57651 9.52538 8.24923 -0.013721 -0.014972 0.003136 +P 7.99465 8.0436 8.25113 0.017832 0.01527 -0.017172 +P 0.08042 0.06806 8.82262 -0.001772 0.00335 0.000102 +P 0.03149 8.74885 0.06479 -0.001379 -0.00247 0.003699 +P 8.76914 0.01724 0.05347 -0.008526 0.003096 0.003393 +P 0.09693 8.78768 5.77356 -0.000467 0.000748 0.005003 +P 0.00978 5.85187 8.80533 -0.003074 -5.7e-5 -0.001962 +P 8.77326 0.03898 5.821 0.001751 0.009819 -0.001894 +P 8.79628 5.83786 0.05334 0.002867 0.000133 0.001443 +P 5.84762 0.00311 8.8049 0.009704 0.005883 0.000427 +P 5.82627 8.8141 0.0637 0.008983 -0.00505 0.003914 +P 8.79128 5.81546 5.81915 0.002707 -0.010171 0.002833 +P 5.75874 8.77459 5.7717 0.010227 0.001515 0.010147 +P 5.77843 5.78903 8.82281 0.002459 -0.010502 -0.005578 +P 2.9295 8.78072 8.78265 -0.007601 0.000152 0.004045 +P 8.78196 2.9279 8.78497 0.002109 -0.003819 0.004534 +P 8.78206 8.78079 2.95619 0.002769 0.002603 -0.006833 +P 2.93201 0.01405 0.00724 0.005718 -0.001854 0.001617 +P 0.00758 2.93879 0.00266 0.000859 0.002459 0.003175 +P 0.0041 0.0112 2.93937 -0.002555 -0.004633 0.003462 +P 2.92743 0.00398 5.85337 -0.005675 -0.004133 0.006161 +P 11.69263 2.91514 5.86117 0.000219 -0.001699 0.006869 +P 2.92742 5.84013 0.00773 -0.008295 0.004053 -0.003829 +P 0.01274 5.83414 2.94484 -0.002019 0.000647 -0.006352 +P 5.84859 2.91771 0.00281 0.008709 -0.006546 -0.002387 +P 5.84559 0.02147 2.94512 0.002155 -0.004076 -0.008567 +P 2.93141 5.85083 5.8527 -0.002943 0.00599 0.012971 +P 5.87238 2.94171 5.86107 0.003221 -0.009306 0.008948 +P 5.85301 5.8442 2.93963 0.00727 0.004423 -0.006477 +P 2.92895 2.92709 8.75051 -0.005307 -0.001052 -0.006316 +P 2.92887 8.78149 2.87609 -0.004806 -0.002331 -0.008938 +P 8.78242 2.92729 2.9034 -0.001747 0.001239 -0.012195 +P 2.92974 2.92739 2.93561 -0.006807 0.00053 -0.011523 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.83621866 stress="0.62001 2.7274 -0.04186 2.7274 -1.58575 0.13635 -0.04186 0.13635 1.19527" pbc="T T T" +In 10.41061 10.34656 10.42393 0.009509 0.012505 -0.022976 +In 10.42519 7.24749 7.15626 -0.046319 0.023434 0.042216 +In 7.13549 10.31355 7.1561 0.058872 -0.015857 0.043469 +In 7.1502 7.21474 10.42324 0.018366 -0.000288 -0.016867 +In 1.46473 10.2642 7.32867 -0.023776 -0.00226 0.012018 +In 1.47991 7.33127 10.25086 -0.023989 -0.001572 0.007119 +In 10.25606 1.42873 7.34748 0.012796 0.009687 -3.5e-5 +In 10.24561 7.30992 1.51153 0.014781 -0.003214 -0.031843 +In 7.34224 1.4588 10.24562 -0.000826 0.000739 0.00829 +In 7.31496 10.25114 1.51142 -0.003359 0.004103 -0.032302 +In 10.24803 10.24171 4.3942 0.023985 0.026564 0.042103 +In 10.22285 4.39344 10.24967 0.032408 -0.013163 0.026148 +In 4.3772 10.23252 10.25369 0.022961 0.015443 0.020076 +In 7.31281 7.31952 4.39409 -0.009452 -0.024886 0.039761 +In 7.30365 4.41962 7.34623 -0.000363 -0.044119 -0.009185 +In 4.39073 7.29802 7.32982 0.0129 0.011763 0.016011 +In 1.53859 1.53534 10.25552 -0.091329 -0.071422 0.040838 +In 1.50165 10.25922 1.50675 -0.119175 0.069142 -0.112528 +In 10.25609 1.48408 1.48733 0.032309 -0.032577 -0.053026 +In 1.53156 7.29128 4.32537 -0.071206 -0.030709 0.105666 +In 1.46462 4.38793 7.30827 -0.074668 0.01575 -0.040868 +In 7.31989 1.48734 4.36823 -0.003947 -0.000624 0.076784 +In 4.39224 1.46852 7.31151 0.074396 -0.014134 -0.035204 +In 7.30307 4.3728 1.48552 -0.005516 0.036117 -0.054637 +In 4.36031 7.29763 1.50264 0.134252 -0.058265 -0.109482 +In 10.24492 4.36766 4.37259 0.031336 -0.015687 0.08962 +In 4.32814 10.27305 4.32818 0.057119 0.020911 0.09655 +In 4.33932 4.33709 10.27659 0.063559 0.025694 -0.010339 +In 1.46683 1.47149 4.39867 -0.002706 0.045565 0.012359 +In 1.46171 4.39394 1.46621 -0.010794 -0.01018 0.010376 +In 4.39809 1.46681 1.46805 0.008884 0.019954 0.01302 +In 4.39143 4.3827 4.39811 0.006524 -0.043835 0.015522 +P 9.59654 9.48461 8.25739 0.020045 0.02043 0.017596 +P 7.96536 8.07703 8.25783 -0.013464 -0.011678 0.021075 +P 0.09851 0.07827 8.83035 -0.043545 -0.034268 -0.023324 +P 0.05956 8.75242 0.09001 -0.042985 -0.000215 -0.045259 +P 8.77858 0.01238 0.05256 -0.006421 -0.005364 -0.018404 +P 0.12218 8.79214 5.74186 -0.052338 0.024919 0.074524 +P 0.01385 5.84981 8.80423 -0.012956 0.002089 -0.009892 +P 8.7682 0.02263 5.82405 0.006683 -0.008761 0.04102 +P 8.78348 5.84166 0.05218 0.001785 0.010636 -0.028932 +P 5.84065 0.0044 8.8044 0.026751 -0.004806 -0.011445 +P 5.79537 8.80891 0.08961 0.065679 -0.000162 -0.054874 +P 8.79382 5.83125 5.82418 -0.026453 0.002813 0.052727 +P 5.73285 8.76939 5.74233 0.06403 -0.037761 0.080574 +P 5.75819 5.77736 8.83052 0.096409 0.061098 -0.071639 +P 2.9297 8.78456 8.77698 -0.009812 -0.022031 -0.017723 +P 8.78619 2.92463 8.77743 -0.037966 0.025017 -0.023515 +P 8.78084 8.7807 2.94935 -0.004092 0.000251 -0.027312 +P 2.9393 0.00933 0.01146 -0.031312 0.022212 -0.013425 +P 0.00594 2.93874 0.00338 -0.025472 0.01535 -0.03589 +P 0.00571 0.0065 2.93966 -0.0044 0.019401 -0.008956 +P 2.93187 0.00574 5.85027 -0.054487 0.043697 0.030546 +P 11.69543 2.91399 5.86245 -0.006962 0.010641 -0.001199 +P 2.92575 5.84979 0.0066 -0.060253 -0.00364 0.042551 +P 0.01117 5.83998 2.94138 -0.018167 -0.044348 -0.056138 +P 5.85896 2.91457 11.70481 0.020236 -0.036849 0.045728 +P 5.84371 0.0142 2.94119 0.039366 0.061125 -0.064839 +P 2.93039 5.84889 5.84592 0.003279 -0.031166 0.052243 +P 5.86289 2.92932 5.8535 0.062441 0.063696 0.056918 +P 5.84899 5.8467 2.93886 0.025685 -0.019754 -0.000245 +P 2.94506 2.94536 8.75004 -0.061836 -0.059992 0.018999 +P 2.93672 8.77623 2.91195 -0.044862 0.043681 -0.129013 +P 8.78075 2.93273 2.92389 0.00666 -0.030124 -0.078259 +P 2.9289 2.93207 2.9265 -0.0088 -0.030715 -0.002871 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86990947 stress="-0.26007 2.58478 0.04514 2.58478 -1.298 0.03061 0.04514 0.03061 1.22162" pbc="T T T" +In 10.38433 10.35783 10.41919 0.000681 0.003195 0.007127 +In 10.38725 7.23649 7.17743 -0.006161 -0.003225 0.001122 +In 7.17597 10.32442 7.17706 0.007261 0.006838 -0.000645 +In 7.18289 7.20618 10.41794 0.000559 -0.002116 0.001706 +In 1.4627 10.2606 7.33628 -0.004532 -0.002031 0.004935 +In 1.47986 7.3244 10.25667 -0.00746 0.000612 -0.005924 +In 10.25366 1.44041 7.34901 -0.004789 0.008487 0.004083 +In 10.24892 7.30785 1.51823 -0.002037 0.00217 -0.000167 +In 7.33195 1.46564 10.25418 0.004292 0.004686 -0.006833 +In 7.31619 10.25454 1.5181 0.002551 -0.00149 -0.000374 +In 10.25187 10.24879 4.40414 -0.002631 0.000353 -0.002286 +In 10.23231 4.38996 10.25335 -0.000827 -0.006277 -0.00455 +In 4.37864 10.23755 10.25505 0.004481 0.001862 -0.001499 +In 7.31249 7.31361 4.40413 0.00403 0.001407 -0.002447 +In 7.31175 4.41588 7.3487 0.003696 -0.009976 0.003289 +In 4.3957 7.30198 7.33545 0.0021 0.001583 0.004852 +In 1.51283 1.51598 10.2546 0.002144 0.003771 -0.000118 +In 1.46643 10.26584 1.47282 0.004855 -0.000945 0.002428 +In 10.26091 1.47643 1.475 0.001492 0.001357 -0.003048 +In 1.52339 7.30651 4.33891 -0.004821 -0.000518 0.005611 +In 1.45589 4.38942 7.30482 -0.001876 0.000179 0.004607 +In 7.32274 1.50052 4.37124 -0.002609 0.004162 -0.002408 +In 4.40241 1.46588 7.30456 0.000182 0.000299 0.004171 +In 7.30363 4.37905 1.47468 0.000305 -0.002062 -0.002103 +In 4.39162 7.29742 1.47242 -0.005115 0.000865 0.001662 +In 10.24235 4.35453 4.36973 0.004575 -0.003626 -0.001277 +In 4.33394 10.25652 4.33744 0.003847 0.00172 0.007147 +In 4.34481 4.33896 10.25183 7.0e-5 -0.000697 0.005744 +In 1.46649 1.47336 4.40366 -0.002862 -0.002856 0.004105 +In 1.46594 4.3886 1.47424 -0.006323 0.003381 -0.005608 +In 4.39263 1.4663 1.47413 0.003987 -0.00502 -0.005989 +In 4.39165 4.38209 4.40301 0.001213 0.001072 0.004959 +P 9.57493 9.52691 8.24904 -0.008989 -0.010356 -0.004009 +P 7.99652 8.04201 8.24964 0.006848 0.005235 -0.001809 +P 0.07993 0.06825 8.82315 4.7e-5 0.007422 -0.00294 +P 0.0305 8.74909 0.06445 -0.002306 0.002679 -0.000523 +P 8.76847 0.01777 0.05434 -0.004516 0.003873 -0.001454 +P 0.09591 8.78735 5.77508 -0.005369 0.00134 0.00517 +P 0.00942 5.85212 8.80511 -0.003476 -0.002868 -0.0003 +P 8.77334 0.04104 5.81982 0.001528 0.006941 -0.001437 +P 8.79668 5.83761 0.05404 0.004341 -0.004209 0.000279 +P 5.84817 0.00311 8.80482 0.00785 0.004531 -0.000749 +P 5.82777 8.81367 0.06315 0.002497 -0.002957 0.003893 +P 8.79146 5.81361 5.81804 -0.000939 -0.009798 0.000277 +P 5.7603 8.7751 5.77324 0.007066 -0.000594 0.007175 +P 5.77881 5.78848 8.82314 0.004916 -0.005549 -0.005767 +P 2.9293 8.78073 8.78326 -0.004103 6.5e-5 0.001446 +P 8.78206 2.92791 8.78551 0.000513 -0.002586 0.002155 +P 8.78218 8.78085 2.95642 0.002066 0.002599 -0.00487 +P 2.93212 0.01362 0.00721 0.003837 -0.000612 -0.002957 +P 0.00822 2.93849 0.00326 -0.000804 0.003532 -0.002497 +P 0.00432 0.01077 2.9393 -0.002427 -0.003997 0.002583 +P 2.92687 0.00303 5.85365 -0.003228 -0.003643 0.00601 +P 11.69301 2.91487 5.86124 -0.001179 0.001584 0.0053 +P 2.92717 5.84041 0.00723 -0.00676 0.002766 -0.00411 +P 0.01318 5.83425 2.94462 -0.001305 0.001205 -0.00436 +P 5.84818 2.91763 0.00294 0.006206 -0.004796 -0.004119 +P 5.84513 0.02115 2.94487 0.002856 -0.0015 -0.005917 +P 2.93181 5.85171 5.85337 -0.002506 0.004786 0.008663 +P 5.87204 2.94151 5.86142 0.002339 -0.00547 0.006267 +P 5.85314 5.84484 2.93942 0.003286 0.003032 -0.003716 +P 2.92864 2.92692 8.74952 -0.001108 0.001027 -0.005563 +P 2.92869 8.78126 2.87557 -0.00094 -0.001448 0.001443 +P 8.78224 2.92743 2.90229 -0.002342 0.000828 -0.007321 +P 2.92952 2.92735 2.93586 -0.004175 -0.000224 -0.008512 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87007141 stress="-0.2893 2.60606 0.0407 2.60606 -1.26463 0.05322 0.0407 0.05322 1.21054" pbc="T T T" +In 10.38289 10.35855 10.41817 0.002038 0.00289 0.022282 +In 10.38508 7.23517 7.17766 -0.001094 -0.001739 -0.001554 +In 7.17787 10.32538 7.17713 0.008285 0.012299 -0.000939 +In 7.18416 7.20559 10.41828 0.002526 -0.002268 -0.012302 +In 1.46202 10.26052 7.33716 -0.003374 -0.003189 0.005206 +In 1.47908 7.32472 10.25662 -0.006273 -0.000197 -0.004654 +In 10.2536 1.44105 7.34902 -0.004297 0.006296 0.005461 +In 10.24912 7.30798 1.51827 -0.003173 0.002136 0.002724 +In 7.33157 1.46596 10.25424 0.006405 0.00329 -0.004295 +In 7.31609 10.25453 1.51816 0.004544 -0.002503 0.002766 +In 10.25185 10.24927 4.40451 -0.003 -0.002214 -0.002525 +In 10.23268 4.38954 10.25362 -8.6e-5 -0.003855 -0.002544 +In 4.37929 10.23745 10.25509 0.003814 0.001027 -0.001162 +In 7.31253 7.31342 4.40459 0.007538 0.002528 -0.004079 +In 7.31169 4.4156 7.34859 0.005958 -0.01129 0.004821 +In 4.39649 7.30211 7.33602 -4.0e-6 0.003784 0.008061 +In 1.51329 1.51647 10.2542 0.000844 -0.001425 0.003042 +In 1.46654 10.2653 1.47253 0.001713 0.001361 0.001069 +In 10.26135 1.47662 1.47514 3.1e-5 -0.002942 -0.003244 +In 1.52288 7.30706 4.33986 -0.003089 -0.001277 0.001971 +In 1.45582 4.38999 7.30431 -0.002224 3.1e-5 0.006321 +In 7.3218 1.50163 4.37066 -6.9e-5 0.001371 -0.006782 +In 4.40248 1.46528 7.30399 -0.002909 -0.001498 0.007138 +In 7.30284 4.37914 1.47473 0.003202 -0.000974 -0.004383 +In 4.39171 7.29778 1.47188 -0.005026 -0.000828 0.000191 +In 10.24302 4.35375 4.36876 0.004466 -0.004595 -0.00218 +In 4.33459 10.25603 4.3382 -0.000218 -0.001119 0.003502 +In 4.34458 4.33883 10.25127 -0.002593 -0.002634 0.008421 +In 1.46625 1.47268 4.40407 0.000512 -0.001266 0.000613 +In 1.46627 4.38848 1.47405 -0.004477 0.006429 -0.003228 +In 4.39211 1.46599 1.47383 0.004255 -0.003376 -0.002297 +In 4.39181 4.38265 4.40327 -0.001491 5.3e-5 0.002507 +P 9.57343 9.52835 8.24885 -0.004734 -0.006093 -0.010746 +P 7.99829 8.0405 8.24822 -0.00335 -0.004047 0.012672 +P 0.07946 0.06844 8.82365 0.001762 0.011255 -0.005805 +P 0.02957 8.74932 0.06413 -0.00318 0.007518 -0.004507 +P 8.76783 0.01827 0.05516 -0.000724 0.004606 -0.006037 +P 0.09494 8.78704 5.77652 -0.009999 0.001895 0.005344 +P 0.00908 5.85236 8.8049 -0.003819 -0.005536 0.001251 +P 8.77342 0.043 5.81871 0.00132 0.004236 -0.001016 +P 8.79706 5.83736 0.05471 0.00571 -0.008294 -0.000804 +P 5.84869 0.00312 8.80473 0.006082 0.003295 -0.001865 +P 5.82919 8.81326 0.06264 -0.003602 -0.000988 0.003875 +P 8.79163 5.81185 5.817 -0.004375 -0.009473 -0.002147 +P 5.76177 8.77558 5.7747 0.004099 -0.002577 0.0044 +P 5.77917 5.78797 8.82345 0.007237 -0.000884 -0.005948 +P 2.92912 8.78074 8.78383 -0.000827 -1.3e-5 -0.001002 +P 8.78215 2.92792 8.78601 -0.000989 -0.001435 -8.0e-5 +P 8.78229 8.7809 2.95663 0.001411 0.002605 -0.003032 +P 2.93222 0.01322 0.00718 0.002103 0.000557 -0.007256 +P 0.00883 2.93821 0.00382 -0.002374 0.004545 -0.007845 +P 0.00453 0.01036 2.93924 -0.002313 -0.003407 0.001781 +P 2.92634 0.00213 5.85391 -0.000925 -0.003193 0.005865 +P 11.69337 2.91462 5.8613 -0.002504 0.004682 0.00383 +P 2.92693 5.84067 0.00676 -0.005327 0.001538 -0.004365 +P 0.0136 5.83436 2.94441 -0.00064 0.001729 -0.00248 +P 5.84779 2.91756 0.00305 0.003846 -0.003146 -0.005756 +P 5.8447 0.02084 2.94464 0.003509 0.000919 -0.003423 +P 2.93219 5.85253 5.85399 -0.002094 0.003664 0.004614 +P 5.87171 2.94133 5.86175 0.001523 -0.001859 0.003757 +P 5.85326 5.84544 2.93921 -0.000462 0.001741 -0.001108 +P 2.92834 2.92676 8.74859 0.002834 0.002979 -0.004859 +P 2.92851 8.78103 2.87507 0.002685 -0.000636 0.011187 +P 8.78208 2.92757 2.90123 -0.002909 0.000448 -0.002741 +P 2.92932 2.9273 2.93609 -0.001708 -0.000938 -0.005684 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87033532 stress="-0.31003 2.58724 0.03102 2.58724 -1.24082 0.03795 0.03102 0.03795 1.19807" pbc="T T T" +In 10.38222 10.35914 10.41908 0.000227 0.004611 0.000644 +In 10.38379 7.23432 7.17769 -0.00224 -0.005594 -0.002954 +In 7.17948 10.32673 7.17711 0.006584 0.008671 -0.002231 +In 7.18504 7.20512 10.41766 0.001615 -0.003941 -0.001776 +In 1.46141 10.26026 7.338 -0.003495 -0.001925 0.003599 +In 1.47823 7.32488 10.25628 -0.005201 0.000278 -0.003567 +In 10.25328 1.44182 7.34939 -0.002101 0.003222 0.001504 +In 10.24902 7.3082 1.51848 -0.001709 0.000715 -3.7e-5 +In 7.33179 1.46635 10.25399 0.003636 0.000853 -0.002424 +In 7.31634 10.25436 1.51837 0.002654 -0.000684 -0.000129 +In 10.25164 10.24939 4.40455 -0.002886 -0.001351 0.000228 +In 10.23288 4.38905 10.2536 -0.000699 -0.001272 -0.001417 +In 4.37991 10.23746 10.25504 0.004385 -0.000355 -0.002014 +In 7.31304 7.31348 4.40458 0.005148 0.000617 -0.002186 +In 7.31205 4.41469 7.34885 0.003453 -0.007716 0.001839 +In 4.39694 7.30243 7.33687 0.000582 0.002432 0.005936 +In 1.51359 1.51665 10.25419 0.001637 -4.6e-5 0.000872 +In 1.46671 10.2651 1.47244 0.002676 0.001056 0.001042 +In 10.26159 1.47652 1.47501 0.000267 -0.002092 -0.002089 +In 1.52239 7.30729 4.34053 -0.003578 0.000204 0.002986 +In 1.45564 4.39031 7.30444 -0.000795 0.001232 0.00357 +In 7.32127 1.50233 4.36988 0.0008 0.000139 -0.005228 +In 4.40233 1.46484 7.30414 -0.002286 -0.002209 0.004388 +In 7.30262 4.37912 1.47447 0.001332 0.000875 -0.004168 +In 4.39143 7.29792 1.47159 -0.004471 -0.001737 0.000122 +In 10.24368 4.35301 4.36808 0.001857 -0.003321 -0.003127 +In 4.33493 10.25568 4.33886 0.001845 -0.00073 0.003509 +In 4.34428 4.33859 10.25151 -3.2e-5 0.000202 0.002692 +In 1.46616 1.47221 4.40434 0.001799 0.000487 0.000432 +In 1.46616 4.38884 1.47373 -0.002234 0.004474 -0.00199 +In 4.39211 1.46559 1.4735 0.002799 -0.000819 -0.001224 +In 4.39181 4.38296 4.40359 -0.002682 -0.000385 0.001193 +P 9.57228 9.52875 8.24804 0.00328 0.004432 0.004185 +P 7.99905 8.03939 8.24827 -0.006429 -0.005825 0.006709 +P 0.07932 0.06929 8.82354 -0.002191 0.005171 -0.00064 +P 0.02884 8.74995 0.06365 0.000528 0.002401 -0.000152 +P 8.76743 0.01886 0.05521 -0.001889 0.003505 -0.003165 +P 0.09374 8.78699 5.77767 -0.007297 0.000424 0.001494 +P 0.00864 5.85212 8.80487 -0.004424 -0.003725 0.000886 +P 8.77355 0.04436 5.81802 0.002923 0.005219 -0.004124 +P 8.79765 5.83668 0.05502 0.003188 -0.00431 -0.002836 +P 5.84938 0.00334 8.80456 0.003155 0.00148 0.000107 +P 5.82974 8.81296 0.06261 -0.002859 -0.002284 0.000975 +P 8.79143 5.81025 5.81627 -0.002822 -0.006015 -0.002946 +P 5.76286 8.77568 5.7758 0.005146 -0.000434 0.003306 +P 5.77985 5.78762 8.82324 0.001675 -0.004005 -0.001734 +P 2.92896 8.78075 8.78408 0.000637 0.000933 0.000919 +P 8.78214 2.92783 8.78629 0.000551 0.000271 0.000513 +P 8.78244 8.7811 2.95654 0.00141 0.001558 -0.000774 +P 2.93241 0.01304 0.00669 0.000879 -3.0e-5 -0.005279 +P 0.00901 2.93836 0.00362 -0.001651 0.001452 -0.005838 +P 0.00449 0.0099 2.93932 -0.001371 -0.001049 2.5e-5 +P 2.92598 0.00142 5.85445 -0.000102 -0.002069 0.004145 +P 11.6934 2.91478 5.86159 -0.000762 0.002847 0.001671 +P 2.92645 5.84092 0.00621 -0.003958 0.002506 -0.002973 +P 0.0138 5.83453 2.94413 -0.001156 0.002674 8.0e-5 +P 5.84782 2.91731 0.00273 0.002155 -0.001823 -0.003584 +P 5.84469 0.02072 2.94428 0.001628 -0.0008 0.000161 +P 2.93227 5.85323 5.85465 -0.001379 0.001617 0.002526 +P 5.87163 2.94111 5.86218 -0.000776 -0.001573 0.000394 +P 5.8533 5.84589 2.93903 -0.001562 -0.000592 -0.000237 +P 2.92836 2.92687 8.74775 0.002776 0.002758 0.001949 +P 2.9286 8.78087 2.87554 0.001121 0.000367 0.010406 +P 8.78179 2.92767 2.90047 0.000668 -0.000594 -0.000917 +P 2.9291 2.92721 2.93584 2.0e-5 -0.000377 -0.003243 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.84070549 stress="0.6495 2.28396 -0.18174 2.28396 -1.5658 -0.13778 -0.18174 -0.13778 1.16195" pbc="T T T" +In 10.41092 10.34706 10.42388 0.005432 0.005244 -0.027664 +In 10.42435 7.24799 7.15642 -0.04053 0.018774 0.049436 +In 7.13618 10.31298 7.15623 0.059492 -0.00804 0.051874 +In 7.14978 7.21425 10.42302 0.03206 0.010087 -0.016366 +In 1.46421 10.26424 7.32854 -0.018998 -0.003675 0.017944 +In 1.47958 7.33114 10.25093 -0.023132 0.000804 0.00745 +In 10.25627 1.4287 7.34714 0.011813 0.012687 0.006989 +In 10.24577 7.30971 1.51123 0.015238 0.00028 -0.033788 +In 7.3419 1.45885 10.24579 0.006113 -1.0e-5 0.006851 +In 7.31463 10.25129 1.51111 0.002796 0.001981 -0.033841 +In 10.24897 10.24266 4.39588 0.010888 0.01383 0.01818 +In 10.22416 4.39301 10.25087 0.013135 -0.006924 0.007705 +In 4.37837 10.23328 10.25447 0.004628 0.003756 0.009236 +In 7.31176 7.31855 4.39574 0.009605 -0.011514 0.015879 +In 7.30305 4.41828 7.34558 0.012439 -0.026983 0.002532 +In 4.39167 7.29821 7.32997 -0.003425 0.010783 0.017067 +In 1.53772 1.53495 10.25543 -0.096449 -0.081344 0.053927 +In 1.50055 10.25932 1.50585 -0.127799 0.086232 -0.123264 +In 10.25626 1.48383 1.48678 0.037312 -0.03567 -0.055355 +In 1.52782 7.28772 4.33088 -0.019228 0.02956 0.021588 +In 1.46351 4.38839 7.30719 -0.06993 0.009765 -0.028101 +In 7.3192 1.48703 4.37133 0.009408 0.005293 0.031622 +In 4.39414 1.46874 7.31124 0.053702 -0.021488 -0.037838 +In 7.30238 4.37385 1.48453 0.007721 0.023305 -0.047684 +In 4.36348 7.29642 1.5007 0.1014 -0.04724 -0.09677 +In 10.2465 4.36828 4.3768 0.007492 -0.0306 0.025415 +In 4.33337 10.27739 4.33441 -0.025836 -0.050373 0.000813 +In 4.34627 4.34219 10.2818 -0.048309 -0.05553 -0.10088 +In 1.46743 1.47275 4.39958 -0.015634 0.031086 -0.003172 +In 1.46156 4.39484 1.4667 -0.01 -0.031729 0.002656 +In 4.39977 1.46767 1.46901 -0.023566 0.007862 -0.003253 +In 4.39196 4.38155 4.39888 -0.00288 -0.031177 0.003503 +P 9.59597 9.48403 8.25721 0.037137 0.037864 0.025629 +P 7.96607 8.0777 8.25776 -0.0322 -0.02886 0.027746 +P 0.09829 0.07787 8.83027 -0.050126 -0.034813 -0.027431 +P 0.05942 8.75259 0.08988 -0.051153 -0.003899 -0.054347 +P 8.77877 0.01227 0.05263 -0.012102 -0.004425 -0.024493 +P 0.12192 8.79227 5.74247 -0.060035 0.028614 0.080543 +P 0.01405 5.84975 8.8043 -0.02036 0.003661 -0.013615 +P 8.76837 0.02266 5.82429 0.005035 -0.011794 0.046495 +P 8.78348 5.84185 0.05215 0.002201 0.009474 -0.035675 +P 5.84063 0.00457 8.80451 0.033762 -0.009407 -0.016414 +P 5.7958 8.80876 0.08939 0.073303 0.003199 -0.06422 +P 8.79385 5.83124 5.82445 -0.033747 0.003809 0.060446 +P 5.73344 8.76932 5.74306 0.068149 -0.046118 0.085778 +P 5.75916 5.77823 8.83047 0.100736 0.058396 -0.089023 +P 2.92888 8.7837 8.77627 0.004487 -0.009946 -0.007976 +P 8.78509 2.92498 8.77662 -0.024875 0.023895 -0.012478 +P 8.78089 8.78071 2.94738 -0.006151 4.7e-5 0.006114 +P 2.9384 0.00866 0.01085 -0.020922 0.041468 -0.004664 +P 0.00468 2.93933 0.00205 -0.005497 0.006592 -0.017114 +P 0.00523 0.00613 2.93909 0.004337 0.031798 0.000476 +P 2.93071 0.00568 5.84979 -0.04448 0.055536 0.047744 +P 11.69532 2.9147 5.86204 -0.006146 -0.001862 0.007217 +P 2.92441 5.84945 0.00742 -0.047073 0.002282 0.035816 +P 0.01215 5.8398 2.93939 -0.042602 -0.050915 -0.028485 +P 5.85818 2.91436 11.70503 0.041897 -0.042149 0.052814 +P 5.84302 0.01449 2.93915 0.063062 0.069513 -0.03845 +P 2.929 5.84911 5.84615 0.033543 -0.044088 0.061183 +P 5.86449 2.93055 5.85448 0.044526 0.054 0.050418 +P 5.84972 5.84693 2.93809 0.017296 -0.029395 0.015773 +P 2.93841 2.93853 8.74555 0.043702 0.049374 0.095224 +P 2.93361 8.77695 2.90264 0.00599 0.031016 0.020084 +P 8.78081 2.93105 2.92033 0.005342 -0.003906 -0.025391 +P 2.92847 2.93108 2.92644 -0.001995 -0.017996 -0.002418 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85226022 stress="0.53337 2.32078 -0.06206 2.32078 -1.61479 -0.0942 -0.06206 -0.0942 1.22669" pbc="T T T" +In 10.41129 10.34748 10.42246 -0.015586 0.010065 -0.004466 +In 10.42204 7.2491 7.15898 -0.04896 0.010021 0.050388 +In 7.13941 10.31239 7.1589 0.055349 -0.011158 0.051099 +In 7.15127 7.21461 10.42212 0.03836 -0.000611 -0.00676 +In 1.46309 10.26407 7.3294 -0.005172 -0.002611 0.018657 +In 1.4783 7.33114 10.25133 -0.012053 -0.004608 -0.00153 +In 10.25693 1.42934 7.34739 -0.005008 0.017946 0.009374 +In 10.24659 7.30966 1.50943 -0.001207 -0.000975 -0.018258 +In 7.3421 1.45887 10.24619 0.005931 0.002189 -0.000166 +In 7.31466 10.25144 1.50929 0.011195 0.003591 -0.018026 +In 10.24982 10.24366 4.39732 -0.003303 0.010614 0.002298 +In 10.22523 4.39252 10.25163 -0.003153 -0.001681 -0.011242 +In 4.37897 10.23371 10.25519 -0.005139 0.006074 -0.003838 +In 7.31192 7.31767 4.39705 0.015941 -0.010895 0.005211 +In 7.30349 4.4165 7.3455 0.023383 -0.00543 0.007481 +In 4.3918 7.29882 7.33089 -0.004247 0.002803 0.012589 +In 1.53256 1.5307 10.25813 -0.062468 -0.044606 0.010091 +In 1.49373 10.26372 1.49932 -0.074506 0.040341 -0.072717 +In 10.2582 1.48194 1.48381 0.012168 -0.018663 -0.037077 +In 1.52568 7.2881 4.3337 -0.002693 0.030597 -0.000699 +In 1.45962 4.38903 7.30542 -0.029042 -0.008648 0.007954 +In 7.31946 1.48721 4.3739 0.025145 0.018188 0.014571 +In 4.39745 1.46772 7.30923 0.023917 0.005271 -0.005328 +In 7.30255 4.37535 1.4818 0.020929 0.011209 -0.02366 +In 4.3696 7.29365 1.49519 0.051749 -0.008019 -0.045683 +In 10.24737 4.36692 4.37939 -0.029179 -0.019754 0.001918 +In 4.3337 10.27619 4.33639 -0.01085 -0.037529 -0.008477 +In 4.34599 4.34097 10.27832 -0.011886 -0.016451 -0.074755 +In 1.46682 1.47472 4.39971 -0.012099 0.019579 -0.005109 +In 1.46101 4.39352 1.46699 -0.007542 -0.032819 0.005692 +In 4.39909 1.46833 1.46914 -0.022177 0.001299 -0.002342 +In 4.39198 4.37961 4.3993 -0.003429 -0.019857 0.002709 +P 9.59768 9.48577 8.25846 -0.00816 0.007581 0.005894 +P 7.96467 8.07645 8.25915 0.017208 0.002592 0.006698 +P 0.09568 0.07599 8.82885 -0.034428 -0.018873 -0.020255 +P 0.05679 8.75245 0.08709 -0.044316 -0.003976 -0.049889 +P 8.77822 0.01201 0.05141 0.002929 -0.008897 -0.028106 +P 0.11879 8.79376 5.74674 -0.042003 0.009495 0.054631 +P 0.01308 5.84992 8.80362 -0.020564 0.005621 -0.003405 +P 8.76867 0.02208 5.82672 0.008167 -0.001476 0.03187 +P 8.78359 5.84238 0.05034 0.008332 0.009051 -0.030603 +P 5.84234 0.00414 8.80371 0.025297 -0.008757 -0.003952 +P 5.79965 8.80887 0.08607 0.053457 0.009132 -0.052855 +P 8.79215 5.83143 5.8276 -0.007781 -0.005821 0.037116 +P 5.73707 8.76696 5.74764 0.04228 -0.009674 0.053781 +P 5.76456 5.78146 8.82595 0.050124 0.019172 -0.035419 +P 2.92885 8.78292 8.77565 0.001477 0.000998 0.009487 +P 8.78349 2.9263 8.77573 -0.001912 0.008728 0.004347 +P 8.78059 8.78072 2.94707 0.001996 0.000904 0.010485 +P 2.93707 0.01055 0.01042 -0.00433 0.025503 -0.005304 +P 0.00401 2.93984 0.00077 -0.002089 0.000132 -0.003833 +P 0.0053 0.00762 2.93893 -0.003719 0.029738 0.009833 +P 2.9281 0.00848 5.85206 -0.023605 0.032047 0.026954 +P 11.69497 2.91483 5.86228 -0.007124 -0.012833 0.009254 +P 2.92161 5.84946 0.00949 -0.015561 -0.012587 0.0016 +P 0.01029 5.83717 2.93732 -0.028698 -0.027505 0.001248 +P 5.86006 2.91215 0.00026 0.013796 -0.012372 0.014512 +P 5.846 0.0181 2.93656 0.02914 0.0293 -0.001497 +P 2.93027 5.84694 5.84932 0.019841 -0.025285 0.031677 +P 5.86724 2.93367 5.85735 0.024918 0.025292 0.020601 +P 5.85082 5.84551 2.93865 0.014167 -0.027406 0.015596 +P 2.93855 2.9389 8.74898 0.006381 0.009488 0.051396 +P 2.93295 8.77874 2.90076 7.4e-5 0.013199 -0.013789 +P 8.7811 2.93033 2.91793 0.012137 -0.001055 -0.009092 +P 2.92823 2.92986 2.9263 -0.001798 -0.006931 0.00112 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85679237 stress="0.41769 2.36004 0.07004 2.36004 -1.6518 -0.0467 0.07004 -0.0467 1.31384" pbc="T T T" +In 10.41171 10.34795 10.42087 -0.039268 0.015603 0.022006 +In 10.41944 7.25035 7.16185 -0.058464 0.000163 0.051594 +In 7.14304 10.31174 7.16189 0.050663 -0.014662 0.050361 +In 7.15294 7.21501 10.42111 0.045439 -0.012932 0.004357 +In 1.46183 10.26387 7.33038 0.010489 -0.001368 0.019447 +In 1.47687 7.33114 10.25178 0.000426 -0.010739 -0.011569 +In 10.25767 1.43005 7.34767 -0.023882 0.023944 0.012 +In 10.24751 7.30961 1.50741 -0.019587 -0.002447 -0.00084 +In 7.34233 1.45888 10.24664 0.005682 0.004761 -0.008081 +In 7.31471 10.25161 1.50725 0.020538 0.005447 -0.000223 +In 10.25077 10.24478 4.39894 -0.019098 0.007143 -0.015444 +In 10.22644 4.39198 10.25248 -0.021519 0.004329 -0.032583 +In 4.37964 10.23419 10.25599 -0.016035 0.008676 -0.01845 +In 7.3121 7.31667 4.39853 0.023002 -0.010244 -0.006762 +In 7.30399 4.4145 7.34542 0.036034 0.019059 0.013407 +In 4.39193 7.2995 7.33191 -0.00536 -0.006198 0.007645 +In 1.52676 1.52593 10.26117 -0.025263 -0.003914 -0.038489 +In 1.48607 10.26866 1.49199 -0.015486 -0.01009 -0.01694 +In 10.26038 1.47982 1.48047 -0.016029 0.000359 -0.016633 +In 1.52328 7.28853 4.33686 0.015725 0.031782 -0.025406 +In 1.45525 4.38975 7.30344 0.016275 -0.028474 0.04783 +In 7.31975 1.4874 4.37678 0.042663 0.032539 -0.004547 +In 4.40117 1.46657 7.30699 -0.008717 0.034655 0.030399 +In 7.30275 4.37705 1.47874 0.035654 -0.002229 0.003232 +In 4.37648 7.29054 1.48901 -0.002503 0.034051 0.010094 +In 10.24835 4.3654 4.38231 -0.070234 -0.007397 -0.0247 +In 4.33406 10.27484 4.33862 0.005094 -0.023719 -0.018629 +In 4.34568 4.3396 10.2744 0.028891 0.027184 -0.044644 +In 1.46614 1.47693 4.39985 -0.008131 0.006752 -0.007265 +In 1.46038 4.39203 1.46732 -0.00479 -0.034147 0.0091 +In 4.39834 1.46908 1.46929 -0.020733 -0.006063 -0.0013 +In 4.392 4.37743 4.39977 -0.003998 -0.007301 0.001916 +P 9.59959 9.48772 8.25985 -0.058172 -0.02576 -0.016724 +P 7.96309 8.07504 8.2607 0.071752 0.037194 -0.017455 +P 0.09275 0.07386 8.82726 -0.016693 -0.000817 -0.012258 +P 0.05383 8.75228 0.08396 -0.036544 -0.004101 -0.04482 +P 8.7776 0.01172 0.05004 0.019862 -0.013892 -0.032158 +P 0.11528 8.79544 5.75154 -0.021995 -0.011823 0.025663 +P 0.01199 5.85011 8.80287 -0.020804 0.00783 0.008047 +P 8.76901 0.02142 5.82944 0.01171 0.01017 0.015385 +P 8.78372 5.84299 0.0483 0.015276 0.008542 -0.024906 +P 5.84425 0.00367 8.80281 0.015753 -0.007962 0.010012 +P 5.80398 8.809 0.08233 0.031006 0.015982 -0.040034 +P 8.79024 5.83164 5.83113 0.021385 -0.016379 0.010974 +P 5.74116 8.76432 5.75278 0.013716 0.030859 0.01824 +P 5.77063 5.78509 8.82087 -0.005898 -0.023774 0.023677 +P 2.92881 8.78205 8.77495 -0.002006 0.013304 0.029058 +P 8.78169 2.92778 8.77473 0.024083 -0.008515 0.023497 +P 8.78026 8.78073 2.94673 0.01106 0.001847 0.015325 +P 2.93556 0.01267 0.00994 0.014462 0.007483 -0.005825 +P 0.00326 2.94042 -0.00067 0.001872 -0.007144 0.011151 +P 0.00537 0.0093 2.93876 -0.012652 0.027348 0.020327 +P 2.92516 0.01162 5.85461 -0.000523 0.006036 0.004097 +P 11.69458 2.91497 5.86255 -0.008202 -0.025409 0.01155 +P 2.91846 5.84947 0.01182 0.019417 -0.02837 -0.036207 +P 0.00821 5.83421 2.935 -0.013604 -0.001529 0.03436 +P 5.86217 2.90968 0.00334 -0.017147 0.020452 -0.028138 +P 5.84935 0.02215 2.93366 -0.007886 -0.015015 0.039075 +P 2.93169 5.84451 5.85288 0.004686 -0.004504 -0.001042 +P 5.87034 2.93717 5.86056 0.002152 -0.007504 -0.013543 +P 5.85205 5.84392 2.93928 0.01062 -0.025091 0.015217 +P 2.93871 2.93932 8.75282 -0.035765 -0.035411 0.001893 +P 2.9322 8.78076 2.89865 -0.00651 -0.006241 -0.049619 +P 8.78142 2.92952 2.91524 0.019696 0.002133 0.009213 +P 2.92797 2.92849 2.92614 -0.001585 0.005538 0.005086 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86122368 stress="0.50398 2.49714 0.0362 2.49714 -1.53073 0.00408 0.0362 0.00408 1.25705" pbc="T T T" +In 10.40942 10.34908 10.42169 -0.027511 0.007559 -0.018938 +In 10.41491 7.25079 7.16604 -0.030027 -0.0106 0.025208 +In 7.14744 10.3106 7.16605 0.025998 0.006685 0.023519 +In 7.15634 7.21434 10.42104 0.029418 -0.00851 -0.020744 +In 1.46204 10.26372 7.33192 0.00911 0.000711 0.006027 +In 1.47641 7.33047 10.25122 0.004727 -0.014394 -0.004412 +In 10.25645 1.43178 7.34851 -0.01392 0.013093 0.0062 +In 10.24661 7.30943 1.50665 -0.007176 -0.004354 0.00896 +In 7.34276 1.45918 10.24629 -0.003807 0.005144 -0.00064 +In 7.31599 10.252 1.50654 0.010981 0.009354 0.009195 +In 10.24991 10.24561 4.39854 -0.006423 0.006561 -0.002203 +In 10.22552 4.39206 10.25076 -0.003615 0.001205 -0.014941 +In 4.37888 10.2349 10.25512 -0.006491 0.011939 -0.010428 +In 7.31358 7.3157 4.39862 0.008557 -0.006854 0.004641 +In 7.3064 4.41499 7.34622 0.02095 0.010835 0.010043 +In 4.39165 7.29935 7.33274 9.0e-6 -0.003172 0.004199 +In 1.52319 1.52404 10.25982 -0.016016 -0.004127 -0.025359 +In 1.48246 10.26974 1.48841 -0.010316 -0.012499 -0.005398 +In 10.26014 1.47911 1.47829 -0.0155 0.001265 -0.007869 +In 1.52343 7.29066 4.33637 0.009524 0.021441 -0.011338 +In 1.45475 4.38823 7.30573 0.012457 -0.019955 0.029908 +In 7.3225 1.48949 4.37749 0.027479 0.014085 -0.00196 +In 4.40191 1.46832 7.3081 -0.008297 0.020782 0.02239 +In 7.30503 4.37749 1.47788 0.022903 -0.006612 0.000211 +In 4.3787 7.29158 1.4875 0.000991 0.01975 0.002488 +In 10.24433 4.36441 4.38179 -0.033633 -0.006013 -0.005185 +In 4.3345 10.2729 4.33823 -0.004042 -0.013911 -0.005179 +In 4.34737 4.34081 10.27028 0.014357 0.010939 -0.023644 +In 1.46541 1.47811 4.39944 -0.000442 0.000825 0.00506 +In 1.45987 4.38939 1.468 -0.003882 -0.006802 0.0073 +In 4.39679 1.46897 1.46927 0.001302 -0.005164 0.003873 +In 4.39176 4.37622 4.40005 -0.001615 -0.001577 0.006547 +P 9.59664 9.4868 8.2593 0.017402 0.049623 0.014199 +P 7.96699 8.07686 8.26015 -0.001381 -0.040769 0.007952 +P 0.09071 0.07308 8.82595 -0.021374 -0.004376 -0.002577 +P 0.05054 8.75197 0.08009 -0.023508 -0.007338 -0.024292 +P 8.77862 0.01076 0.04757 0.000247 0.003487 -0.009206 +P 0.11271 8.79528 5.75479 -0.014434 -0.017596 0.011923 +P 0.01032 5.85066 8.80311 -0.011973 0.003402 0.007078 +P 8.76986 0.02182 5.83134 0.005005 0.013787 0.003979 +P 8.78471 5.84373 0.04605 0.019122 -0.004281 -0.006788 +P 5.84589 0.00301 8.80312 0.007172 8.1e-5 0.0085 +P 5.80739 8.81003 0.07856 0.016514 0.01149 -0.022551 +P 8.7909 5.8307 5.83303 0.015765 -0.010208 -0.003386 +P 5.74342 8.76532 5.75568 0.011262 0.023022 0.005934 +P 5.77236 5.78487 8.82058 0.002209 -0.006308 0.01851 +P 2.92868 8.78258 8.77651 -0.002506 0.003894 0.019344 +P 8.78256 2.92776 8.77584 0.012152 -0.008425 0.017846 +P 8.78083 8.78085 2.94756 0.00658 0.000215 0.004303 +P 2.93594 0.01387 0.00941 4.2e-5 -0.000694 -0.011597 +P 0.00311 2.94018 -0.00047 -0.00779 -0.003898 -0.002414 +P 0.00462 0.01158 2.93996 -0.011643 0.008664 0.002881 +P 2.92412 0.01307 5.85575 0.014172 -0.007704 -0.007886 +P 11.69394 2.91344 5.86335 -0.01497 -4.8e-5 0.002437 +P 2.91858 5.84771 0.01037 0.021531 -0.020976 -0.022804 +P 0.00664 5.83309 2.93634 -0.00427 0.004611 0.024705 +P 5.86183 2.91009 0.00266 -0.014775 0.020921 -0.023592 +P 5.85001 0.02262 2.93508 -0.003733 -0.011147 0.02804 +P 2.93247 5.84339 5.85405 -0.012293 0.003707 -0.00836 +P 5.87154 2.93792 5.86083 0.003966 -0.00729 -0.006933 +P 5.85314 5.84182 2.94044 0.005768 -0.007939 0.000951 +P 2.93655 2.93726 8.75427 -0.021125 -0.025526 0.000977 +P 2.93154 8.78107 2.89484 -0.009202 0.002393 -0.041312 +P 8.78276 2.92937 2.91488 0.009442 -0.005454 -0.010902 +P 2.92778 2.92836 2.9264 0.000577 0.00305 0.007508 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86226312 stress="0.57365 2.59929 0.01151 2.59929 -1.43331 0.04206 0.01151 0.04206 1.21857" pbc="T T T" +In 10.40771 10.34993 10.4223 -0.018515 0.001445 -0.049548 +In 10.41154 7.25112 7.16917 -0.008629 -0.018937 0.005566 +In 7.15071 10.30975 7.16915 0.007369 0.022951 0.003472 +In 7.15887 7.21385 10.42098 0.017356 -0.005145 -0.03943 +In 1.4622 10.26361 7.33307 0.008092 0.002247 -0.003939 +In 1.47606 7.32998 10.2508 0.007956 -0.017126 0.000906 +In 10.25553 1.43307 7.34914 -0.006548 0.004996 0.001899 +In 10.24594 7.30931 1.5061 0.002033 -0.005759 0.016268 +In 7.34308 1.45941 10.24604 -0.010855 0.005432 0.004874 +In 7.31696 10.2523 1.506 0.003898 0.012236 0.016201 +In 10.24927 10.24623 4.39824 0.002969 0.006161 0.007644 +In 10.22483 4.39212 10.24947 0.009684 -0.00104 -0.001806 +In 4.37831 10.23542 10.25447 0.000633 0.014395 -0.004442 +In 7.31469 7.31497 4.39869 -0.002122 -0.004361 0.013088 +In 7.30819 4.41535 7.34682 0.009709 0.004741 0.007609 +In 4.39143 7.29924 7.33335 0.004026 -0.000928 0.001613 +In 1.52054 1.52264 10.25882 -0.009204 -0.004281 -0.01556 +In 1.47978 10.27054 1.48574 -0.00643 -0.014207 0.003185 +In 10.25995 1.47859 1.47666 -0.01511 0.001928 -0.001295 +In 1.52354 7.29224 4.33601 0.004908 0.013777 -0.001015 +In 1.45438 4.3871 7.30743 0.009618 -0.013634 0.016528 +In 7.32455 1.49104 4.37803 0.016188 0.00037 -1.1e-5 +In 4.40247 1.46963 7.30893 -0.008012 0.010514 0.016443 +In 7.30673 4.37782 1.47724 0.013416 -0.00987 -0.001998 +In 4.38035 7.29235 1.48638 0.003528 0.009168 -0.003097 +In 10.24134 4.36368 4.38139 -0.00639 -0.004758 0.009347 +In 4.33483 10.27146 4.33794 -0.01071 -0.006654 0.00466 +In 4.34862 4.34171 10.26721 0.003393 -0.001248 -0.007826 +In 1.46485 1.47899 4.39914 0.005295 -0.003551 0.014244 +In 1.45949 4.38743 1.4685 -0.003232 0.013507 0.005958 +In 4.39564 1.46888 1.46924 0.017697 -0.004492 0.007749 +In 4.39158 4.37532 4.40026 0.00016 0.002661 0.009995 +P 9.59445 9.48611 8.25888 0.075123 0.107146 0.037339 +P 7.96991 8.07822 8.25975 -0.057262 -0.100304 0.027085 +P 0.08918 0.0725 8.82497 -0.024892 -0.007059 0.004596 +P 0.04809 8.75174 0.07721 -0.01379 -0.009856 -0.009034 +P 8.77938 0.01004 0.04573 -0.014659 0.016679 0.008112 +P 0.11079 8.79517 5.75721 -0.0088 -0.021788 0.001697 +P 0.00908 5.85107 8.80329 -0.005373 0.000124 0.006338 +P 8.77049 0.02213 5.83275 1.0e-6 0.016491 -0.004565 +P 8.78545 5.84428 0.04437 0.022124 -0.013954 0.006823 +P 5.84711 0.00252 8.80335 0.000794 0.006028 0.007387 +P 5.80994 8.81081 0.07575 0.005762 0.008243 -0.009591 +P 8.7914 5.83 5.83445 0.011664 -0.005608 -0.014181 +P 5.7451 8.76606 5.75784 0.009387 0.017161 -0.00321 +P 5.77365 5.7847 8.82037 0.008358 0.006794 0.014541 +P 2.92858 8.78297 8.77768 -0.002908 -0.003147 0.012097 +P 8.78322 2.92775 8.77668 0.003188 -0.008398 0.013624 +P 8.78126 8.78093 2.94818 0.003244 -0.001023 -0.003925 +P 2.93622 0.01476 0.00902 -0.010747 -0.006831 -0.01595 +P 0.00301 2.93999 -0.00033 -0.014951 -0.00151 -0.012541 +P 0.00405 0.01327 2.94086 -0.010983 -0.005276 -0.010166 +P 2.92334 0.01416 5.85659 0.024995 -0.017858 -0.016692 +P 11.69346 2.9123 5.86396 -0.019939 0.018762 -0.004278 +P 2.91867 5.8464 0.00929 0.023097 -0.015491 -0.012969 +P 0.00548 5.83226 2.93733 0.002638 0.009187 0.017511 +P 5.86158 2.9104 0.00215 -0.012987 0.021268 -0.020262 +P 5.85051 0.02297 2.93614 -0.000674 -0.008316 0.019816 +P 2.93305 5.84256 5.85492 -0.024814 0.009764 -0.013733 +P 5.87243 2.93847 5.86103 0.005313 -0.007133 -0.002019 +P 5.85395 5.84025 2.9413 0.002258 0.004789 -0.009641 +P 2.93494 2.93573 8.75535 -0.010113 -0.018121 0.000315 +P 2.93105 8.7813 2.892 -0.011165 0.008743 -0.035091 +P 8.78375 2.92926 2.91461 0.001725 -0.011226 -0.026041 +P 2.92764 2.92827 2.92659 0.002214 0.001183 0.009322 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.8644083 stress="0.31043 2.49616 -0.01789 2.49616 -1.53234 0.02718 -0.01789 0.02718 1.4064" pbc="T T T" +In 10.40481 10.35081 10.41933 -0.003474 0.004973 0.025107 +In 10.40782 7.25007 7.17244 -0.009275 -0.001919 0.005777 +In 7.15426 10.31061 7.17226 0.012804 0.013139 0.003025 +In 7.16244 7.21303 10.41811 0.001535 -0.008177 0.031678 +In 1.46293 10.26367 7.33385 0.002149 -0.000484 -0.013487 +In 1.4763 7.3283 10.25048 0.006998 -0.014452 0.012488 +In 10.25423 1.43462 7.34985 0.001939 0.000899 -0.004882 +In 10.24547 7.30878 1.50674 0.011469 -0.004688 0.015233 +In 7.3426 1.46 10.24615 -0.015721 0.00649 0.012761 +In 7.31812 10.25344 1.50667 -0.005912 0.007021 0.013953 +In 10.24889 10.24724 4.39851 0.00877 6.7e-5 0.013012 +In 10.22489 4.3921 10.24815 0.016313 -0.003149 0.010435 +In 4.37783 10.23693 10.25356 0.006948 0.007737 0.004359 +In 7.31557 7.31398 4.39969 -0.009227 0.001893 0.009341 +In 7.31054 4.41603 7.34791 -0.001359 -0.006649 0.001414 +In 4.39152 7.29907 7.33404 0.002996 0.003529 -0.006315 +In 1.51743 1.52104 10.25679 -0.009576 -0.008052 0.007544 +In 1.47685 10.27027 1.48351 -0.014648 -0.003805 -0.008275 +In 10.25871 1.47824 1.47506 -0.001699 -0.003027 -0.003882 +In 1.52399 7.29468 4.3356 -0.000719 0.00818 -0.000114 +In 1.45472 4.38508 7.31018 -0.003445 0.002723 -0.004741 +In 7.32759 1.4925 4.37852 -0.002385 -0.008413 -0.003823 +In 4.40241 1.47158 7.31086 0.00098 -0.009136 -0.001537 +In 7.30925 4.37742 1.47651 -0.004693 -0.003962 -0.010918 +In 4.38213 7.29372 1.48512 0.011306 -0.004316 -0.018185 +In 10.23812 4.36266 4.3817 0.017198 -0.004275 0.00206 +In 4.33437 10.26965 4.338 -0.012033 -0.008608 -0.001687 +In 4.35002 4.34246 10.26382 -0.012808 -0.015734 -0.000369 +In 1.46473 1.47955 4.39988 0.001819 -0.007978 0.015737 +In 1.45891 4.38659 1.46939 -0.003461 0.022864 -0.001145 +In 4.39584 1.46848 1.46978 0.021518 -0.0037 0.002423 +In 4.39143 4.37469 4.40117 0.003607 0.009896 0.008803 +P 9.59778 9.49311 8.26116 -0.049652 0.000237 -0.034362 +P 7.96851 8.07232 8.2613 0.061647 0.001966 -0.035333 +P 0.086 0.07146 8.8244 -0.006647 0.000799 -0.007754 +P 0.04485 8.75083 0.07392 -0.005844 -0.002377 -0.000379 +P 8.77903 0.01057 0.04462 -0.017471 0.016307 0.013999 +P 0.10839 8.7935 5.75956 -0.005597 -0.010336 0.003204 +P 0.00755 5.85146 8.80391 0.009388 -0.007623 -0.000222 +P 8.77107 0.02358 5.83373 0.001252 0.01259 -0.010454 +P 8.78771 5.84379 0.04331 0.008805 -0.013327 0.01355 +P 5.84829 0.00249 8.80409 -0.007874 0.013289 -0.000109 +P 5.8127 8.81211 0.07247 0.004712 -0.001723 -3.8e-5 +P 8.79269 5.82895 5.83474 -0.004721 -0.003406 -0.016408 +P 5.74732 8.76798 5.75961 0.007539 0.003116 0.0013 +P 5.77543 5.78503 8.82121 0.004147 0.007558 -0.008241 +P 2.92828 8.78311 8.77961 0.000183 -0.007973 -0.001811 +P 8.78404 2.92714 8.77841 -0.008622 -0.001655 0.004885 +P 8.78188 8.78094 2.94848 -0.002964 -0.001383 -0.00031 +P 2.93572 0.0151 0.00752 -0.017015 -0.003108 -0.005035 +P 0.00184 2.93972 -0.00109 -0.006081 0.000475 -0.009885 +P 0.00275 0.01446 2.94096 -0.001672 -0.010558 -0.014514 +P 2.9244 0.01389 5.85618 0.020019 -0.013136 -0.006447 +P 11.6916 2.91259 5.86421 -0.008837 0.020615 -0.001726 +P 2.9204 5.84409 0.00738 0.013462 -0.003282 0.006122 +P 0.00459 5.83215 2.93949 0.007668 0.006597 0.008217 +P 5.86042 2.91221 0.00024 -0.004772 0.00949 -0.001985 +P 5.85092 0.0227 2.93854 0.003095 -0.000846 0.009447 +P 2.93182 5.84249 5.85474 -0.019898 0.00988 -0.003918 +P 5.87363 2.93847 5.86107 0.006564 -0.00101 0.009328 +P 5.85486 5.83914 2.94141 -0.000611 0.011593 -0.012786 +P 2.93273 2.93303 8.75636 0.00734 0.001093 0.002498 +P 2.9298 8.78213 2.88688 -0.002814 0.007022 -0.004221 +P 8.78479 2.92836 2.91251 -0.005136 -0.007347 -0.017741 +P 2.92766 2.92826 2.92744 0.002495 -0.002426 0.005339 +65 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86440884 stress="0.31263 2.49689 -0.01773 2.49689 -1.53162 0.02731 -0.01773 0.02731 1.40515" pbc="T T T" +In 10.40484 10.3508 10.41935 -0.003623 0.004942 0.02447 +In 10.40785 7.25008 7.17242 -0.009303 -0.002059 0.005806 +In 7.15423 10.3106 7.17223 0.012794 0.013217 0.003058 +In 7.16242 7.21303 10.41814 0.001692 -0.008153 0.03108 +In 1.46292 10.26367 7.33384 0.002201 -0.000461 -0.013395 +In 1.4763 7.32831 10.25048 0.007007 -0.014486 0.012389 +In 10.25424 1.4346 7.34984 0.00185 0.00095 -0.004813 +In 10.24548 7.30878 1.50673 0.011387 -0.004695 0.015244 +In 7.3426 1.46 10.24614 -0.015686 0.006499 0.012694 +In 7.31811 10.25343 1.50666 -0.005823 0.007067 0.013977 +In 10.2489 10.24723 4.39851 0.008712 0.000126 0.012972 +In 10.22489 4.3921 10.24817 0.016255 -0.003136 0.010307 +In 4.37784 10.23692 10.25356 0.006893 0.007801 0.004279 +In 7.31556 7.31399 4.39968 -0.009152 0.001831 0.009383 +In 7.31052 4.41602 7.3479 -0.001245 -0.006559 0.001478 +In 4.39152 7.29907 7.33403 0.003008 0.003487 -0.006205 +In 1.51745 1.52105 10.25681 -0.009595 -0.008037 0.007342 +In 1.47687 10.27027 1.48352 -0.014602 -0.003887 -0.008203 +In 10.25872 1.47824 1.47508 -0.00183 -0.00299 -0.003888 +In 1.52399 7.29466 4.3356 -0.000673 0.008245 -0.000126 +In 1.45472 4.3851 7.31016 -0.003339 0.002575 -0.004545 +In 7.32757 1.49249 4.37851 -0.002208 -0.008335 -0.003786 +In 4.40241 1.47157 7.31085 0.000908 -0.008962 -0.00137 +In 7.30923 4.37743 1.47652 -0.004522 -0.004013 -0.010857 +In 4.38211 7.29371 1.48513 0.011266 -0.004195 -0.018084 +In 10.23815 4.36267 4.3817 0.016973 -0.00429 0.002124 +In 4.33437 10.26967 4.338 -0.012025 -0.00861 -0.001635 +In 4.35001 4.34245 10.26384 -0.012662 -0.015615 -0.000461 +In 1.46473 1.47955 4.39988 0.001848 -0.007938 0.015722 +In 1.45891 4.38659 1.46938 -0.003461 0.022779 -0.001082 +In 4.39583 1.46848 1.46977 0.021485 -0.003705 0.002467 +In 4.39143 4.37469 4.40116 0.003575 0.009832 0.008812 +P 9.59775 9.49305 8.26115 -0.048675 0.001054 -0.033791 +P 7.96852 8.07237 8.26129 0.060723 0.001191 -0.034842 +P 0.08602 0.07147 8.8244 -0.006799 0.000731 -0.007669 +P 0.04487 8.75083 0.07394 -0.005911 -0.002442 -0.000456 +P 8.77903 0.01056 0.04463 -0.017454 0.016311 0.013944 +P 0.10841 8.79352 5.75954 -0.005628 -0.010431 0.003198 +P 0.00757 5.85146 8.8039 0.009273 -0.007558 -0.000178 +P 8.77107 0.02357 5.83372 0.001243 0.012616 -0.010405 +P 8.78769 5.84379 0.04332 0.008915 -0.013334 0.013494 +P 5.84828 0.00249 8.80409 -0.007804 0.013229 -5.6e-5 +P 5.81267 8.8121 0.0725 0.004723 -0.001639 -0.00012 +P 8.79268 5.82896 5.83474 -0.00459 -0.00342 -0.016389 +P 5.74731 8.76796 5.7596 0.00756 0.003232 0.001269 +P 5.77542 5.78503 8.82121 0.00418 0.007552 -0.008067 +P 2.92828 8.78311 8.7796 0.000158 -0.007937 -0.001694 +P 8.78404 2.92714 8.7784 -0.008532 -0.001713 0.004961 +P 8.78188 8.78094 2.94847 -0.002916 -0.001381 -0.000336 +P 2.93572 0.0151 0.00753 -0.016965 -0.003134 -0.005117 +P 0.00185 2.93972 -0.00108 -0.006151 0.000464 -0.009908 +P 0.00276 0.01445 2.94096 -0.001741 -0.010515 -0.014476 +P 2.92439 0.01389 5.85619 0.020063 -0.01317 -0.006527 +P 11.69161 2.91259 5.86421 -0.008925 0.020604 -0.001748 +P 2.92039 5.84411 0.00739 0.013536 -0.003383 0.005984 +P 0.0046 5.83215 2.93948 0.00763 0.006617 0.008297 +P 5.86043 2.91219 0.00025 -0.004845 0.009584 -0.002122 +P 5.85091 0.0227 2.93852 0.003065 -0.000906 0.009538 +P 2.93183 5.84249 5.85474 -0.019943 0.009879 -0.003996 +P 5.87362 2.93847 5.86107 0.006559 -0.001058 0.009241 +P 5.85485 5.83915 2.94141 -0.000593 0.011537 -0.012758 +P 2.93275 2.93305 8.75635 0.007202 0.000939 0.002494 +P 2.92981 8.78212 2.88692 -0.002881 0.007039 -0.004479 +P 8.78478 2.92837 2.91253 -0.005081 -0.007381 -0.017811 +P 2.92766 2.92826 2.92743 0.002496 -0.002401 0.00537 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz new file mode 100644 index 0000000000..f80bbbb764 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz @@ -0,0 +1,1105 @@ +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.96386399 stress="-21.47199 -1.05513 -1.05513 -1.05513 -21.47199 -1.05513 -1.05513 -1.05513 -21.47199" pbc="T T T" +In 11.61181 11.61181 8.83345 -0.018541 -0.018541 -0.043501 +In 11.61181 8.83345 11.61181 -0.018541 -0.043501 -0.018541 +In 8.83345 11.61181 11.61181 -0.043501 -0.018541 -0.018541 +In 11.61181 8.72783 5.94946 -0.019435 0.047249 -0.03266 +In 11.61181 5.94946 8.72783 -0.019435 -0.03266 0.047249 +In 8.72783 11.61181 5.94946 0.047249 -0.019435 -0.03266 +In 8.72783 5.94946 11.61181 0.047249 -0.03266 -0.019435 +In 5.94946 11.61181 8.72783 -0.03266 -0.019435 0.047249 +In 5.94946 8.72783 11.61181 -0.03266 0.047249 -0.019435 +In 8.83345 5.94946 5.94946 -0.055317 -0.032252 -0.032252 +In 5.94946 8.83345 5.94946 -0.032252 -0.055317 -0.032252 +In 5.94946 5.94946 8.83345 -0.032252 -0.032252 -0.055317 +In 2.90218 8.78064 8.78064 0.244558 -0.005916 -0.005916 +In 8.78064 2.90218 8.78064 -0.005916 0.244558 -0.005916 +In 8.78064 8.78064 2.90218 -0.005916 -0.005916 0.244558 +In 2.90985 11.70077 11.70077 0.195288 -0.078869 -0.078869 +In 11.70077 2.90985 11.70077 -0.078869 0.195288 -0.078869 +In 11.70077 11.70077 2.90985 -0.078869 -0.078869 0.195288 +In 2.90653 11.69416 5.86712 0.190752 -0.037411 -0.015585 +In 11.69416 2.90653 5.86712 -0.037411 0.190752 -0.015585 +In 2.90653 5.86712 11.69416 0.190752 -0.015585 -0.037411 +In 11.69416 5.86712 2.90653 -0.037411 -0.015585 0.190752 +In 5.86712 2.90653 11.69416 -0.015585 0.190752 -0.037411 +In 5.86712 11.69416 2.90653 -0.015585 -0.037411 0.190752 +In 2.90985 5.86051 5.86051 0.180603 0.050789 0.050789 +In 5.86051 2.90985 5.86051 0.050789 0.180603 0.050789 +In 5.86051 5.86051 2.90985 0.050789 0.050789 0.180603 +In 2.90462 2.90462 8.7797 0.203763 0.203763 -0.003566 +In 2.90462 8.7797 2.90462 0.203763 -0.003566 0.203763 +In 8.7797 2.90462 2.90462 -0.003566 0.203763 0.203763 +In 2.92247 2.92247 2.92247 0.067966 0.067966 0.067966 +P 10.02424 10.02424 10.02424 0.066142 0.066142 0.066142 +P 10.02424 7.53704 7.53704 0.068766 -0.056419 -0.056419 +P 7.53704 10.02424 7.53704 -0.056419 0.068766 -0.056419 +P 7.53704 7.53704 10.02424 -0.056419 -0.056419 0.068766 +P 1.43359 10.23849 7.32278 -0.029306 0.000755 0.017765 +P 1.43359 7.32278 10.23849 -0.029306 0.017765 0.000755 +P 10.23849 1.43359 7.32278 0.000755 -0.029306 0.017765 +P 10.23849 7.32278 1.43359 0.000755 0.017765 -0.029306 +P 7.32278 1.43359 10.23849 0.017765 -0.029306 0.000755 +P 7.32278 10.23849 1.43359 0.017765 0.000755 -0.029306 +P 10.23849 10.23849 4.42017 0.003404 0.003404 -0.170384 +P 10.23849 4.42017 10.23849 0.003404 -0.170384 0.003404 +P 4.42017 10.23849 10.23849 -0.170384 0.003404 0.003404 +P 7.32278 7.32278 4.42017 0.010477 0.010477 -0.170695 +P 7.32278 4.42017 7.32278 0.010477 -0.170695 0.010477 +P 4.42017 7.32278 7.32278 -0.170695 0.010477 0.010477 +P 1.42887 1.42887 10.23107 0.001937 0.001937 0.001781 +P 1.42887 10.23107 1.42887 0.001937 0.001781 0.001937 +P 10.23107 1.42887 1.42887 0.001781 0.001937 0.001937 +P 1.42887 7.3302 4.42489 0.007077 0.012268 -0.168297 +P 1.42887 4.42489 7.3302 0.007077 -0.168297 0.012268 +P 7.3302 1.42887 4.42489 0.012268 0.007077 -0.168297 +P 4.42489 1.42887 7.3302 -0.168297 0.007077 0.012268 +P 7.3302 4.42489 1.42887 0.012268 -0.168297 0.007077 +P 4.42489 7.3302 1.42887 -0.168297 0.012268 0.007077 +P 10.23107 4.42489 4.42489 -0.000412 -0.166046 -0.166046 +P 4.42489 10.23107 4.42489 -0.166046 -0.000412 -0.166046 +P 4.42489 4.42489 10.23107 -0.166046 -0.166046 -0.000412 +P 1.45889 1.45889 4.39487 -0.010136 -0.010136 -0.086989 +P 1.45889 4.39487 1.45889 -0.010136 -0.086989 -0.010136 +P 4.39487 1.45889 1.45889 -0.086989 -0.010136 -0.010136 +P 4.39487 4.39487 4.39487 -0.044962 -0.044962 -0.044962 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06395462 stress="-19.27814 -0.01447 -0.01447 -0.01447 -19.27814 -0.01447 -0.01447 -0.01447 -19.27814" pbc="T T T" +In 11.63064 11.63064 8.81552 -0.002666 -0.002666 0.017084 +In 11.63064 8.81552 11.63064 -0.002666 0.017084 -0.002666 +In 8.81552 11.63064 11.63064 0.017084 -0.002666 -0.002666 +In 11.63034 8.73671 5.92627 -0.000836 0.010464 -0.006844 +In 11.63034 5.92627 8.73671 -0.000836 -0.006844 0.010464 +In 8.73671 11.63034 5.92627 0.010464 -0.000836 -0.006844 +In 8.73671 5.92627 11.63034 0.010464 -0.006844 -0.000836 +In 5.92627 11.63034 8.73671 -0.006844 -0.000836 0.010464 +In 5.92627 8.73671 11.63034 -0.006844 0.010464 -0.000836 +In 8.81419 5.92452 5.92452 0.016872 0.001738 0.001738 +In 5.92452 8.81419 5.92452 0.001738 0.016872 0.001738 +In 5.92452 5.92452 8.81419 0.001738 0.001738 0.016872 +In 2.92645 8.77599 8.77599 -0.007361 0.014588 0.014588 +In 8.77599 2.92645 8.77599 0.014588 -0.007361 0.014588 +In 8.77599 8.77599 2.92645 0.014588 0.014588 -0.007361 +In 2.92608 11.69517 11.69517 0.000343 0.000903 0.000903 +In 11.69517 2.92608 11.69517 0.000903 0.000343 0.000903 +In 11.69517 11.69517 2.92608 0.000903 0.000903 0.000343 +In 2.9276 11.69421 5.86199 -0.016537 0.003683 -0.0038 +In 11.69421 2.9276 5.86199 0.003683 -0.016537 -0.0038 +In 2.9276 5.86199 11.69421 -0.016537 -0.0038 0.003683 +In 11.69421 5.86199 2.9276 0.003683 -0.0038 -0.016537 +In 5.86199 2.9276 11.69421 -0.0038 -0.016537 0.003683 +In 5.86199 11.69421 2.9276 -0.0038 0.003683 -0.016537 +In 2.9259 5.86409 5.86409 -0.002194 -0.015477 -0.015477 +In 5.86409 2.9259 5.86409 -0.015477 -0.002194 -0.015477 +In 5.86409 5.86409 2.9259 -0.015477 -0.015477 -0.002194 +In 2.92644 2.92644 8.77489 -0.005015 -0.005015 0.017564 +In 2.92644 8.77489 2.92644 -0.005015 0.017564 -0.005015 +In 8.77489 2.92644 2.92644 0.017564 -0.005015 -0.005015 +In 2.92658 2.92658 2.92658 -0.002734 -0.002734 -0.002734 +P 10.06701 10.06701 10.06701 0.038692 0.038692 0.038692 +P 10.0702 7.48083 7.48083 0.024326 -0.001277 -0.001277 +P 7.48083 10.0702 7.48083 -0.001277 0.024326 -0.001277 +P 7.48083 7.48083 10.0702 -0.001277 -0.001277 0.024326 +P 1.44682 10.23591 7.3171 -0.012995 0.005613 0.007811 +P 1.44682 7.3171 10.23591 -0.012995 0.007811 0.005613 +P 10.23591 1.44682 7.3171 0.005613 -0.012995 0.007811 +P 10.23591 7.3171 1.44682 0.005613 0.007811 -0.012995 +P 7.3171 1.44682 10.23591 0.007811 -0.012995 0.005613 +P 7.3171 10.23591 1.44682 0.007811 0.005613 -0.012995 +P 10.23674 10.23674 4.40462 0.000948 0.000948 0.004955 +P 10.23674 4.40462 10.23674 0.000948 0.004955 0.000948 +P 4.40462 10.23674 10.23674 0.004955 0.000948 0.000948 +P 7.31835 7.31835 4.4064 0.001618 0.001618 -0.00949 +P 7.31835 4.4064 7.31835 0.001618 -0.00949 0.001618 +P 4.4064 7.31835 7.31835 -0.00949 0.001618 0.001618 +P 1.44464 1.44464 10.23182 -0.009192 -0.009192 -0.00286 +P 1.44464 10.23182 1.44464 -0.009192 -0.00286 -0.009192 +P 10.23182 1.44464 1.44464 -0.00286 -0.009192 -0.009192 +P 1.44283 7.3236 4.40812 0.003513 -0.000443 -0.002496 +P 1.44283 4.40812 7.3236 0.003513 -0.002496 -0.000443 +P 7.3236 1.44283 4.40812 -0.000443 0.003513 -0.002496 +P 4.40812 1.44283 7.3236 -0.002496 0.003513 -0.000443 +P 7.3236 4.40812 1.44283 -0.000443 -0.002496 0.003513 +P 4.40812 7.3236 1.44283 -0.002496 -0.000443 0.003513 +P 10.23018 4.40898 4.40898 0.004603 -0.018279 -0.018279 +P 4.40898 10.23018 4.40898 -0.018279 0.004603 -0.018279 +P 4.40898 4.40898 10.23018 -0.018279 -0.018279 0.004603 +P 1.459 1.459 4.39333 0.007537 0.007537 -0.01252 +P 1.459 4.39333 1.459 0.007537 -0.01252 0.007537 +P 4.39333 1.459 1.459 -0.01252 0.007537 0.007537 +P 4.39365 4.39365 4.39365 -0.012393 -0.012393 -0.012393 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06508083 stress="-19.04179 0.06574 0.06574 0.06574 -19.04179 0.06574 0.06574 0.06574 -19.04179" pbc="T T T" +In 11.63191 11.63191 8.81554 0.000509 0.000509 0.01146 +In 11.63191 8.81554 11.63191 0.000509 0.01146 0.000509 +In 8.81554 11.63191 11.63191 0.01146 0.000509 0.000509 +In 11.63169 8.73694 5.92568 0.00386 0.013126 -0.018409 +In 11.63169 5.92568 8.73694 0.00386 -0.018409 0.013126 +In 8.73694 11.63169 5.92568 0.013126 0.00386 -0.018409 +In 8.73694 5.92568 11.63169 0.013126 -0.018409 0.00386 +In 5.92568 11.63169 8.73694 -0.018409 0.00386 0.013126 +In 5.92568 8.73694 11.63169 -0.018409 0.013126 0.00386 +In 8.81394 5.92369 5.92369 0.0181 -0.005547 -0.005547 +In 5.92369 8.81394 5.92369 -0.005547 0.0181 -0.005547 +In 5.92369 5.92369 8.81394 -0.005547 -0.005547 0.0181 +In 2.92624 8.77722 8.77722 -0.00728 -0.002002 -0.002002 +In 8.77722 2.92624 8.77722 -0.002002 -0.00728 -0.002002 +In 8.77722 8.77722 2.92624 -0.002002 -0.002002 -0.00728 +In 2.92542 11.69553 11.69553 0.008879 -8.0e-5 -8.0e-5 +In 11.69553 2.92542 11.69553 -8.0e-5 0.008879 -8.0e-5 +In 11.69553 11.69553 2.92542 -8.0e-5 -8.0e-5 0.008879 +In 2.92706 11.69491 5.86204 -0.014785 0.001351 -0.007437 +In 11.69491 2.92706 5.86204 0.001351 -0.014785 -0.007437 +In 2.92706 5.86204 11.69491 -0.014785 -0.007437 0.001351 +In 11.69491 5.86204 2.92706 0.001351 -0.007437 -0.014785 +In 5.86204 2.92706 11.69491 -0.007437 -0.014785 0.001351 +In 5.86204 11.69491 2.92706 -0.007437 0.001351 -0.014785 +In 2.92667 5.86296 5.86296 -0.009136 -0.012362 -0.012362 +In 5.86296 2.92667 5.86296 -0.012362 -0.009136 -0.012362 +In 5.86296 5.86296 2.92667 -0.012362 -0.012362 -0.009136 +In 2.92748 2.92748 8.77482 -0.02321 -0.02321 0.019315 +In 2.92748 8.77482 2.92748 -0.02321 0.019315 -0.02321 +In 8.77482 2.92748 2.92748 0.019315 -0.02321 -0.02321 +In 2.92633 2.92633 2.92633 0.000865 0.000865 0.000865 +P 10.07316 10.07316 10.07316 0.022614 0.022614 0.022614 +P 10.07634 7.47628 7.47628 0.004072 0.006047 0.006047 +P 7.47628 10.07634 7.47628 0.006047 0.004072 0.006047 +P 7.47628 7.47628 10.07634 0.006047 0.006047 0.004072 +P 1.44606 10.23683 7.31656 -0.003793 0.000328 0.013485 +P 1.44606 7.31656 10.23683 -0.003793 0.013485 0.000328 +P 10.23683 1.44606 7.31656 0.000328 -0.003793 0.013485 +P 10.23683 7.31656 1.44606 0.000328 0.013485 -0.003793 +P 7.31656 1.44606 10.23683 0.013485 -0.003793 0.000328 +P 7.31656 10.23683 1.44606 0.013485 0.000328 -0.003793 +P 10.23676 10.23676 4.40431 0.00727 0.00727 0.009508 +P 10.23676 4.40431 10.23676 0.00727 0.009508 0.00727 +P 4.40431 10.23676 10.23676 0.009508 0.00727 0.00727 +P 7.31668 7.31668 4.40645 0.020593 0.020593 -0.018899 +P 7.31668 4.40645 7.31668 0.020593 -0.018899 0.020593 +P 4.40645 7.31668 7.31668 -0.018899 0.020593 0.020593 +P 1.44359 1.44359 10.23332 0.010207 0.010207 -0.021528 +P 1.44359 10.23332 1.44359 0.010207 -0.021528 0.010207 +P 10.23332 1.44359 1.44359 -0.021528 0.010207 0.010207 +P 1.44344 7.32271 4.40777 0.004168 0.004129 -0.003554 +P 1.44344 4.40777 7.32271 0.004168 -0.003554 0.004129 +P 7.32271 1.44344 4.40777 0.004129 0.004168 -0.003554 +P 4.40777 1.44344 7.32271 -0.003554 0.004168 0.004129 +P 7.32271 4.40777 1.44344 0.004129 -0.003554 0.004168 +P 4.40777 7.32271 1.44344 -0.003554 0.004129 0.004168 +P 10.23075 4.40724 4.40724 0.009247 -0.004125 -0.004125 +P 4.40724 10.23075 4.40724 -0.004125 0.009247 -0.004125 +P 4.40724 4.40724 10.23075 -0.004125 -0.004125 0.009247 +P 1.45995 1.45995 4.39233 -0.001941 -0.001941 -0.007282 +P 1.45995 4.39233 1.45995 -0.001941 -0.007282 -0.001941 +P 4.39233 1.45995 1.45995 -0.007282 -0.001941 -0.001941 +P 4.3931 4.3931 4.3931 -0.015589 -0.015589 -0.015589 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.0666063 stress="-18.91547 0.00774 0.00774 0.00774 -18.91547 0.00774 0.00774 0.00774 -18.91547" pbc="T T T" +In 11.63257 11.63257 8.81658 0.005494 0.005494 0.001915 +In 11.63257 8.81658 11.63257 0.005494 0.001915 0.005494 +In 8.81658 11.63257 11.63257 0.001915 0.005494 0.005494 +In 11.6327 8.73824 5.92373 0.007134 0.004135 -0.006969 +In 11.6327 5.92373 8.73824 0.007134 -0.006969 0.004135 +In 8.73824 11.6327 5.92373 0.004135 0.007134 -0.006969 +In 8.73824 5.92373 11.6327 0.004135 -0.006969 0.007134 +In 5.92373 11.6327 8.73824 -0.006969 0.007134 0.004135 +In 5.92373 8.73824 11.6327 -0.006969 0.004135 0.007134 +In 8.81545 5.92278 5.92278 0.00713 -0.004148 -0.004148 +In 5.92278 8.81545 5.92278 -0.004148 0.00713 -0.004148 +In 5.92278 5.92278 8.81545 -0.004148 -0.004148 0.00713 +In 2.92549 8.77763 8.77763 -0.005665 0.001646 0.001646 +In 8.77763 2.92549 8.77763 0.001646 -0.005665 0.001646 +In 8.77763 8.77763 2.92549 0.001646 0.001646 -0.005665 +In 2.9259 11.6957 11.6957 -0.000679 -0.001251 -0.001251 +In 11.6957 2.9259 11.6957 -0.001251 -0.000679 -0.001251 +In 11.6957 11.6957 2.9259 -0.001251 -0.001251 -0.000679 +In 2.92546 11.69536 5.86139 -0.006358 -0.001126 0.001248 +In 11.69536 2.92546 5.86139 -0.001126 -0.006358 0.001248 +In 2.92546 5.86139 11.69536 -0.006358 0.001248 -0.001126 +In 11.69536 5.86139 2.92546 -0.001126 0.001248 -0.006358 +In 5.86139 2.92546 11.69536 0.001248 -0.006358 -0.001126 +In 5.86139 11.69536 2.92546 0.001248 -0.001126 -0.006358 +In 2.92622 5.86129 5.86129 -0.002947 0.002093 0.002093 +In 5.86129 2.92622 5.86129 0.002093 -0.002947 0.002093 +In 5.86129 5.86129 2.92622 0.002093 0.002093 -0.002947 +In 2.92589 2.92589 8.77653 -0.008866 -0.008866 0.003572 +In 2.92589 8.77653 2.92589 -0.008866 0.003572 -0.008866 +In 8.77653 2.92589 2.92589 0.003572 -0.008866 -0.008866 +In 2.92628 2.92628 2.92628 -0.005487 -0.005487 -0.005487 +P 10.07819 10.07819 10.07819 0.007224 0.007224 0.007224 +P 10.07968 7.47462 7.47462 0.000145 0.004305 0.004305 +P 7.47462 10.07968 7.47462 0.004305 0.000145 0.004305 +P 7.47462 7.47462 10.07968 0.004305 0.004305 0.000145 +P 1.44535 10.23731 7.31752 0.000325 0.001948 0.006625 +P 1.44535 7.31752 10.23731 0.000325 0.006625 0.001948 +P 10.23731 1.44535 7.31752 0.001948 0.000325 0.006625 +P 10.23731 7.31752 1.44535 0.001948 0.006625 0.000325 +P 7.31752 1.44535 10.23731 0.006625 0.000325 0.001948 +P 7.31752 10.23731 1.44535 0.006625 0.001948 0.000325 +P 10.23742 10.23742 4.40502 0.003269 0.003269 -0.005836 +P 10.23742 4.40502 10.23742 0.003269 -0.005836 0.003269 +P 4.40502 10.23742 10.23742 -0.005836 0.003269 0.003269 +P 7.31772 7.31772 4.40476 0.005869 0.005869 -0.006202 +P 7.31772 4.40476 7.31772 0.005869 -0.006202 0.005869 +P 4.40476 7.31772 7.31772 -0.006202 0.005869 0.005869 +P 1.444 1.444 10.2321 0.002713 0.002713 0.003693 +P 1.444 10.2321 1.444 0.002713 0.003693 0.002713 +P 10.2321 1.444 1.444 0.003693 0.002713 0.002713 +P 1.4441 7.32265 4.40727 -0.000373 0.002644 -0.011097 +P 1.4441 4.40727 7.32265 -0.000373 -0.011097 0.002644 +P 7.32265 1.4441 4.40727 0.002644 -0.000373 -0.011097 +P 4.40727 1.4441 7.32265 -0.011097 -0.000373 0.002644 +P 7.32265 4.40727 1.4441 0.002644 -0.011097 -0.000373 +P 4.40727 7.32265 1.4441 -0.011097 0.002644 -0.000373 +P 10.23187 4.40602 4.40602 0.008071 -0.003065 -0.003065 +P 4.40602 10.23187 4.40602 -0.003065 0.008071 -0.003065 +P 4.40602 4.40602 10.23187 -0.003065 -0.003065 0.008071 +P 1.46024 1.46024 4.39118 -0.004157 -0.004157 -0.004406 +P 1.46024 4.39118 1.46024 -0.004157 -0.004406 -0.004157 +P 4.39118 1.46024 1.46024 -0.004406 -0.004157 -0.004157 +P 4.39143 4.39143 4.39143 -0.004602 -0.004602 -0.004602 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06681496 stress="-18.84934 -0.01851 -0.01851 -0.01851 -18.84934 -0.01851 -0.01851 -0.01851 -18.84934" pbc="T T T" +In 11.63287 11.63287 8.81706 0.008106 0.008106 -0.002143 +In 11.63287 8.81706 11.63287 0.008106 -0.002143 0.008106 +In 8.81706 11.63287 11.63287 -0.002143 0.008106 0.008106 +In 11.63316 8.73882 5.92285 0.008953 0.000385 -0.00228 +In 11.63316 5.92285 8.73882 0.008953 -0.00228 0.000385 +In 8.73882 11.63316 5.92285 0.000385 0.008953 -0.00228 +In 8.73882 5.92285 11.63316 0.000385 -0.00228 0.008953 +In 5.92285 11.63316 8.73882 -0.00228 0.008953 0.000385 +In 5.92285 8.73882 11.63316 -0.00228 0.000385 0.008953 +In 8.81613 5.92237 5.92237 0.002826 -0.003856 -0.003856 +In 5.92237 8.81613 5.92237 -0.003856 0.002826 -0.003856 +In 5.92237 5.92237 8.81613 -0.003856 -0.003856 0.002826 +In 2.92514 8.77782 8.77782 -0.005246 0.003481 0.003481 +In 8.77782 2.92514 8.77782 0.003481 -0.005246 0.003481 +In 8.77782 8.77782 2.92514 0.003481 0.003481 -0.005246 +In 2.92612 11.69578 11.69578 -0.004702 -0.001669 -0.001669 +In 11.69578 2.92612 11.69578 -0.001669 -0.004702 -0.001669 +In 11.69578 11.69578 2.92612 -0.001669 -0.001669 -0.004702 +In 2.92474 11.69557 5.8611 -0.003062 -0.002066 0.004943 +In 11.69557 2.92474 5.8611 -0.002066 -0.003062 0.004943 +In 2.92474 5.8611 11.69557 -0.003062 0.004943 -0.002066 +In 11.69557 5.8611 2.92474 -0.002066 0.004943 -0.003062 +In 5.8611 2.92474 11.69557 0.004943 -0.003062 -0.002066 +In 5.8611 11.69557 2.92474 0.004943 -0.002066 -0.003062 +In 2.92601 5.86054 5.86054 -0.000343 0.008132 0.008132 +In 5.86054 2.92601 5.86054 0.008132 -0.000343 0.008132 +In 5.86054 5.86054 2.92601 0.008132 0.008132 -0.000343 +In 2.92517 2.92517 8.7773 -0.002722 -0.002722 -0.003113 +In 2.92517 8.7773 2.92517 -0.002722 -0.003113 -0.002722 +In 8.7773 2.92517 2.92517 -0.003113 -0.002722 -0.002722 +In 2.92626 2.92626 2.92626 -0.008431 -0.008431 -0.008431 +P 10.08047 10.08047 10.08047 0.000348 0.000348 0.000348 +P 10.0812 7.47387 7.47387 -0.00153 0.003477 0.003477 +P 7.47387 10.0812 7.47387 0.003477 -0.00153 0.003477 +P 7.47387 7.47387 10.0812 0.003477 0.003477 -0.00153 +P 1.44503 10.23752 7.31795 0.002187 0.002676 0.003581 +P 1.44503 7.31795 10.23752 0.002187 0.003581 0.002676 +P 10.23752 1.44503 7.31795 0.002676 0.002187 0.003581 +P 10.23752 7.31795 1.44503 0.002676 0.003581 0.002187 +P 7.31795 1.44503 10.23752 0.003581 0.002187 0.002676 +P 7.31795 10.23752 1.44503 0.003581 0.002676 0.002187 +P 10.23772 10.23772 4.40534 0.001441 0.001441 -0.012765 +P 10.23772 4.40534 10.23772 0.001441 -0.012765 0.001441 +P 4.40534 10.23772 10.23772 -0.012765 0.001441 0.001441 +P 7.3182 7.3182 4.404 -0.000759 -0.000759 -0.000439 +P 7.3182 4.404 7.3182 -0.000759 -0.000439 -0.000759 +P 4.404 7.3182 7.3182 -0.000439 -0.000759 -0.000759 +P 1.44419 1.44419 10.23155 -0.000712 -0.000712 0.015198 +P 1.44419 10.23155 1.44419 -0.000712 0.015198 -0.000712 +P 10.23155 1.44419 1.44419 0.015198 -0.000712 -0.000712 +P 1.44441 7.32262 4.40705 -0.002357 0.001998 -0.014478 +P 1.44441 4.40705 7.32262 -0.002357 -0.014478 0.001998 +P 7.32262 1.44441 4.40705 0.001998 -0.002357 -0.014478 +P 4.40705 1.44441 7.32262 -0.014478 -0.002357 0.001998 +P 7.32262 4.40705 1.44441 0.001998 -0.014478 -0.002357 +P 4.40705 7.32262 1.44441 -0.014478 0.001998 -0.002357 +P 10.23237 4.40547 4.40547 0.00756 -0.00255 -0.00255 +P 4.40547 10.23237 4.40547 -0.00255 0.00756 -0.00255 +P 4.40547 4.40547 10.23237 -0.00255 -0.00255 0.00756 +P 1.46037 1.46037 4.39067 -0.00514 -0.00514 -0.003105 +P 1.46037 4.39067 1.46037 -0.00514 -0.003105 -0.00514 +P 4.39067 1.46037 1.46037 -0.003105 -0.00514 -0.00514 +P 4.39067 4.39067 4.39067 0.000467 0.000467 0.000467 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06724341 stress="-18.83532 -0.00898 -0.00898 -0.00898 -18.83532 -0.00898 -0.00898 -0.00898 -18.83532" pbc="T T T" +In 11.63383 11.63383 8.81711 0.004352 0.004352 0.001504 +In 11.63383 8.81711 11.63383 0.004352 0.001504 0.004352 +In 8.81711 11.63383 11.63383 0.001504 0.004352 0.004352 +In 11.63429 8.73919 5.92213 0.002043 -0.000807 -0.000342 +In 11.63429 5.92213 8.73919 0.002043 -0.000342 -0.000807 +In 8.73919 11.63429 5.92213 -0.000807 0.002043 -0.000342 +In 8.73919 5.92213 11.63429 -0.000807 -0.000342 0.002043 +In 5.92213 11.63429 8.73919 -0.000342 0.002043 -0.000807 +In 5.92213 8.73919 11.63429 -0.000342 -0.000807 0.002043 +In 8.81679 5.92176 5.92176 0.001285 -0.001328 -0.001328 +In 5.92176 8.81679 5.92176 -0.001328 0.001285 -0.001328 +In 5.92176 5.92176 8.81679 -0.001328 -0.001328 0.001285 +In 2.92443 8.77827 8.77827 0.000288 0.000897 0.000897 +In 8.77827 2.92443 8.77827 0.000897 0.000288 0.000897 +In 8.77827 8.77827 2.92443 0.000897 0.000897 0.000288 +In 2.92578 11.69566 11.69566 -0.002813 -0.000504 -0.000504 +In 11.69566 2.92578 11.69566 -0.000504 -0.002813 -0.000504 +In 11.69566 11.69566 2.92578 -0.000504 -0.000504 -0.002813 +In 2.92403 11.69549 5.86142 -0.002387 -0.001432 0.000301 +In 11.69549 2.92403 5.86142 -0.001432 -0.002387 0.000301 +In 2.92403 5.86142 11.69549 -0.002387 0.000301 -0.001432 +In 11.69549 5.86142 2.92403 -0.001432 0.000301 -0.002387 +In 5.86142 2.92403 11.69549 0.000301 -0.002387 -0.001432 +In 5.86142 11.69549 2.92403 0.000301 -0.001432 -0.002387 +In 2.92586 5.86092 5.86092 -0.002817 0.003663 0.003663 +In 5.86092 2.92586 5.86092 0.003663 -0.002817 0.003663 +In 5.86092 5.86092 2.92586 0.003663 0.003663 -0.002817 +In 2.9245 2.9245 8.77743 0.000902 0.000902 0.003035 +In 2.9245 8.77743 2.9245 0.000902 0.003035 0.000902 +In 8.77743 2.9245 2.9245 0.003035 0.000902 0.000902 +In 2.92542 2.92542 2.92542 -0.003452 -0.003452 -0.003452 +P 10.08178 10.08178 10.08178 0.000305 0.000305 0.000305 +P 10.0819 7.47379 7.47379 0.002223 6.7e-5 6.7e-5 +P 7.47379 10.0819 7.47379 6.7e-5 0.002223 6.7e-5 +P 7.47379 7.47379 10.0819 6.7e-5 6.7e-5 0.002223 +P 1.44507 10.23791 7.31854 6.3e-5 0.000596 -0.000651 +P 1.44507 7.31854 10.23791 6.3e-5 -0.000651 0.000596 +P 10.23791 1.44507 7.31854 0.000596 6.3e-5 -0.000651 +P 10.23791 7.31854 1.44507 0.000596 -0.000651 6.3e-5 +P 7.31854 1.44507 10.23791 -0.000651 6.3e-5 0.000596 +P 7.31854 10.23791 1.44507 -0.000651 0.000596 6.3e-5 +P 10.23803 10.23803 4.40427 -0.000212 -0.000212 -0.002836 +P 10.23803 4.40427 10.23803 -0.000212 -0.002836 -0.000212 +P 4.40427 10.23803 10.23803 -0.002836 -0.000212 -0.000212 +P 7.31839 7.31839 4.40353 0.001402 0.001402 0.002713 +P 7.31839 4.40353 7.31839 0.001402 0.002713 0.001402 +P 4.40353 7.31839 7.31839 0.002713 0.001402 0.001402 +P 1.44422 1.44422 10.23274 -0.000455 -0.000455 0.008279 +P 1.44422 10.23274 1.44422 -0.000455 0.008279 -0.000455 +P 10.23274 1.44422 1.44422 0.008279 -0.000455 -0.000455 +P 1.44435 7.32281 4.4055 -9.1e-5 -0.001682 -0.00343 +P 1.44435 4.4055 7.32281 -9.1e-5 -0.00343 -0.001682 +P 7.32281 1.44435 4.4055 -0.001682 -9.1e-5 -0.00343 +P 4.4055 1.44435 7.32281 -0.00343 -9.1e-5 -0.001682 +P 7.32281 4.4055 1.44435 -0.001682 -0.00343 -9.1e-5 +P 4.4055 7.32281 1.44435 -0.00343 -0.001682 -9.1e-5 +P 10.2334 4.40491 4.40491 0.002125 -0.002799 -0.002799 +P 4.40491 10.2334 4.40491 -0.002799 0.002125 -0.002799 +P 4.40491 4.40491 10.2334 -0.002799 -0.002799 0.002125 +P 1.45993 1.45993 4.39007 -0.004631 -0.004631 0.002218 +P 1.45993 4.39007 1.45993 -0.004631 0.002218 -0.004631 +P 4.39007 1.45993 1.45993 0.002218 -0.004631 -0.004631 +P 4.39029 4.39029 4.39029 0.000871 0.000871 0.000871 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06732022 stress="-18.81887 -0.0047 -0.0047 -0.0047 -18.81887 -0.0047 -0.0047 -0.0047 -18.81887" pbc="T T T" +In 11.63429 11.63429 8.81714 0.002516 0.002516 0.003326 +In 11.63429 8.81714 11.63429 0.002516 0.003326 0.002516 +In 8.81714 11.63429 11.63429 0.003326 0.002516 0.002516 +In 11.63483 8.73936 5.92179 -0.00129 -0.001267 0.000488 +In 11.63483 5.92179 8.73936 -0.00129 0.000488 -0.001267 +In 8.73936 11.63483 5.92179 -0.001267 -0.00129 0.000488 +In 8.73936 5.92179 11.63483 -0.001267 0.000488 -0.00129 +In 5.92179 11.63483 8.73936 0.000488 -0.00129 -0.001267 +In 5.92179 8.73936 11.63483 0.000488 -0.001267 -0.00129 +In 8.81711 5.92148 5.92148 0.000639 -0.000156 -0.000156 +In 5.92148 8.81711 5.92148 -0.000156 0.000639 -0.000156 +In 5.92148 5.92148 8.81711 -0.000156 -0.000156 0.000639 +In 2.9241 8.77848 8.77848 0.002934 -0.000339 -0.000339 +In 8.77848 2.9241 8.77848 -0.000339 0.002934 -0.000339 +In 8.77848 8.77848 2.9241 -0.000339 -0.000339 0.002934 +In 2.92562 11.6956 11.6956 -0.001724 8.5e-5 8.5e-5 +In 11.6956 2.92562 11.6956 8.5e-5 -0.001724 8.5e-5 +In 11.6956 11.6956 2.92562 8.5e-5 8.5e-5 -0.001724 +In 2.9237 11.69544 5.86157 -0.002138 -0.001082 -0.002008 +In 11.69544 2.9237 5.86157 -0.001082 -0.002138 -0.002008 +In 2.9237 5.86157 11.69544 -0.002138 -0.002008 -0.001082 +In 11.69544 5.86157 2.9237 -0.001082 -0.002008 -0.002138 +In 5.86157 2.9237 11.69544 -0.002008 -0.002138 -0.001082 +In 5.86157 11.69544 2.9237 -0.002008 -0.001082 -0.002138 +In 2.92579 5.86109 5.86109 -0.003963 0.001335 0.001335 +In 5.86109 2.92579 5.86109 0.001335 -0.003963 0.001335 +In 5.86109 5.86109 2.92579 0.001335 0.001335 -0.003963 +In 2.92418 2.92418 8.77749 0.002567 0.002567 0.00613 +In 2.92418 8.77749 2.92418 0.002567 0.00613 0.002567 +In 8.77749 2.92418 2.92418 0.00613 0.002567 0.002567 +In 2.92502 2.92502 2.92502 -0.001005 -0.001005 -0.001005 +P 10.0824 10.0824 10.0824 0.000313 0.000313 0.000313 +P 10.08223 7.47375 7.47375 0.003893 -0.001536 -0.001536 +P 7.47375 10.08223 7.47375 -0.001536 0.003893 -0.001536 +P 7.47375 7.47375 10.08223 -0.001536 -0.001536 0.003893 +P 1.44508 10.23809 7.31882 -0.000887 -0.000318 -0.002624 +P 1.44508 7.31882 10.23809 -0.000887 -0.002624 -0.000318 +P 10.23809 1.44508 7.31882 -0.000318 -0.000887 -0.002624 +P 10.23809 7.31882 1.44508 -0.000318 -0.002624 -0.000887 +P 7.31882 1.44508 10.23809 -0.002624 -0.000887 -0.000318 +P 7.31882 10.23809 1.44508 -0.002624 -0.000318 -0.000887 +P 10.23817 10.23817 4.40376 -0.00093 -0.00093 0.001723 +P 10.23817 4.40376 10.23817 -0.00093 0.001723 -0.00093 +P 4.40376 10.23817 10.23817 0.001723 -0.00093 -0.00093 +P 7.31848 7.31848 4.40331 0.002377 0.002377 0.004113 +P 7.31848 4.40331 7.31848 0.002377 0.004113 0.002377 +P 4.40331 7.31848 7.31848 0.004113 0.002377 0.002377 +P 1.44424 1.44424 10.23329 -0.000342 -0.000342 0.005005 +P 1.44424 10.23329 1.44424 -0.000342 0.005005 -0.000342 +P 10.23329 1.44424 1.44424 0.005005 -0.000342 -0.000342 +P 1.44432 7.32289 4.40477 0.000963 -0.003329 0.001782 +P 1.44432 4.40477 7.32289 0.000963 0.001782 -0.003329 +P 7.32289 1.44432 4.40477 -0.003329 0.000963 0.001782 +P 4.40477 1.44432 7.32289 0.001782 0.000963 -0.003329 +P 7.32289 4.40477 1.44432 -0.003329 0.001782 0.000963 +P 4.40477 7.32289 1.44432 0.001782 -0.003329 0.000963 +P 10.23388 4.40464 4.40464 -0.000456 -0.002861 -0.002861 +P 4.40464 10.23388 4.40464 -0.002861 -0.000456 -0.002861 +P 4.40464 4.40464 10.23388 -0.002861 -0.002861 -0.000456 +P 1.45973 1.45973 4.38979 -0.004383 -0.004383 0.004711 +P 1.45973 4.38979 1.45973 -0.004383 0.004711 -0.004383 +P 4.38979 1.45973 1.45973 0.004711 -0.004383 -0.004383 +P 4.39011 4.39011 4.39011 0.001119 0.001119 0.001119 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06739615 stress="-18.80265 0.0001 0.0001 0.0001 -18.80265 0.0001 0.0001 0.0001 -18.80265" pbc="T T T" +In 11.63477 11.63477 8.81751 0.000168 0.000168 0.00131 +In 11.63477 8.81751 11.63477 0.000168 0.00131 0.000168 +In 8.81751 11.63477 11.63477 0.00131 0.000168 0.000168 +In 11.63494 8.73931 5.92168 -0.000845 -0.001297 -0.000851 +In 11.63494 5.92168 8.73931 -0.000845 -0.000851 -0.001297 +In 8.73931 11.63494 5.92168 -0.001297 -0.000845 -0.000851 +In 8.73931 5.92168 11.63494 -0.001297 -0.000851 -0.000845 +In 5.92168 11.63494 8.73931 -0.000851 -0.000845 -0.001297 +In 5.92168 8.73931 11.63494 -0.000851 -0.001297 -0.000845 +In 8.81732 5.92132 5.92132 0.001782 0.0001 0.0001 +In 5.92132 8.81732 5.92132 0.0001 0.001782 0.0001 +In 5.92132 5.92132 8.81732 0.0001 0.0001 0.001782 +In 2.92426 8.77854 8.77854 0.000646 -0.000662 -0.000662 +In 8.77854 2.92426 8.77854 -0.000662 0.000646 -0.000662 +In 8.77854 8.77854 2.92426 -0.000662 -0.000662 0.000646 +In 2.92536 11.69558 11.69558 0.002688 -0.001194 -0.001194 +In 11.69558 2.92536 11.69558 -0.001194 0.002688 -0.001194 +In 11.69558 11.69558 2.92536 -0.001194 -0.001194 0.002688 +In 2.92331 11.69531 5.86143 0.000227 -0.000778 -0.000631 +In 11.69531 2.92331 5.86143 -0.000778 0.000227 -0.000631 +In 2.92331 5.86143 11.69531 0.000227 -0.000631 -0.000778 +In 11.69531 5.86143 2.92331 -0.000778 -0.000631 0.000227 +In 5.86143 2.92331 11.69531 -0.000631 0.000227 -0.000778 +In 5.86143 11.69531 2.92331 -0.000631 -0.000778 0.000227 +In 2.92533 5.86132 5.86132 0.002651 0.000598 0.000598 +In 5.86132 2.92533 5.86132 0.000598 0.002651 0.000598 +In 5.86132 5.86132 2.92533 0.000598 0.000598 0.002651 +In 2.92431 2.92431 8.77818 -0.00043 -0.00043 0.000713 +In 2.92431 8.77818 2.92431 -0.00043 0.000713 -0.00043 +In 8.77818 2.92431 2.92431 0.000713 -0.00043 -0.00043 +In 2.92473 2.92473 2.92473 -0.000369 -0.000369 -0.000369 +P 10.08273 10.08273 10.08273 0.00084 0.00084 0.00084 +P 10.08281 7.47357 7.47357 0.001658 -0.002031 -0.002031 +P 7.47357 10.08281 7.47357 -0.002031 0.001658 -0.002031 +P 7.47357 7.47357 10.08281 -0.002031 -0.002031 0.001658 +P 1.445 10.23814 7.31867 -0.000461 -0.001229 0.000455 +P 1.445 7.31867 10.23814 -0.000461 0.000455 -0.001229 +P 10.23814 1.445 7.31867 -0.001229 -0.000461 0.000455 +P 10.23814 7.31867 1.445 -0.001229 0.000455 -0.000461 +P 7.31867 1.445 10.23814 0.000455 -0.000461 -0.001229 +P 7.31867 10.23814 1.445 0.000455 -0.001229 -0.000461 +P 10.23814 10.23814 4.4037 0.000293 0.000293 0.001596 +P 10.23814 4.4037 10.23814 0.000293 0.001596 0.000293 +P 4.4037 10.23814 10.23814 0.001596 0.000293 0.000293 +P 7.31878 7.31878 4.40364 -0.000458 -0.000458 0.001035 +P 7.31878 4.40364 7.31878 -0.000458 0.001035 -0.000458 +P 4.40364 7.31878 7.31878 0.001035 -0.000458 -0.000458 +P 1.44421 1.44421 10.2341 0.001543 0.001543 -0.00119 +P 1.44421 10.2341 1.44421 0.001543 -0.00119 0.001543 +P 10.2341 1.44421 1.44421 -0.00119 0.001543 0.001543 +P 1.44441 7.32257 4.40462 -0.000506 0.000425 -0.000554 +P 1.44441 4.40462 7.32257 -0.000506 -0.000554 0.000425 +P 7.32257 1.44441 4.40462 0.000425 -0.000506 -0.000554 +P 4.40462 1.44441 7.32257 -0.000554 -0.000506 0.000425 +P 7.32257 4.40462 1.44441 0.000425 -0.000554 -0.000506 +P 4.40462 7.32257 1.44441 -0.000554 0.000425 -0.000506 +P 10.23406 4.40421 4.40421 0.000648 0.001399 0.001399 +P 4.40421 10.23406 4.40421 0.001399 0.000648 0.001399 +P 4.40421 4.40421 10.23406 0.001399 0.001399 0.000648 +P 1.45916 1.45916 4.39016 -7.0e-5 -7.0e-5 -0.001132 +P 1.45916 4.39016 1.45916 -7.0e-5 -0.001132 -7.0e-5 +P 4.39016 1.45916 1.45916 -0.001132 -7.0e-5 -7.0e-5 +P 4.39015 4.39015 4.39015 0.000701 0.000701 0.000701 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.067397 stress="-18.80238 0.00014 0.00014 0.00014 -18.80238 0.00014 0.00014 0.00014 -18.80238" pbc="T T T" +In 11.63477 11.63477 8.8175 8.1e-5 8.1e-5 0.001266 +In 11.63477 8.8175 11.63477 8.1e-5 0.001266 8.1e-5 +In 8.8175 11.63477 11.63477 0.001266 8.1e-5 8.1e-5 +In 11.63494 8.73931 5.92169 -0.00089 -0.001294 -0.00081 +In 11.63494 5.92169 8.73931 -0.00089 -0.00081 -0.001294 +In 8.73931 11.63494 5.92169 -0.001294 -0.00089 -0.00081 +In 8.73931 5.92169 11.63494 -0.001294 -0.00081 -0.00089 +In 5.92169 11.63494 8.73931 -0.00081 -0.00089 -0.001294 +In 5.92169 8.73931 11.63494 -0.00081 -0.001294 -0.00089 +In 8.81732 5.92133 5.92133 0.001737 0.000153 0.000153 +In 5.92133 8.81732 5.92133 0.000153 0.001737 0.000153 +In 5.92133 5.92133 8.81732 0.000153 0.000153 0.001737 +In 2.92425 8.77854 8.77854 0.00065 -0.000686 -0.000686 +In 8.77854 2.92425 8.77854 -0.000686 0.00065 -0.000686 +In 8.77854 8.77854 2.92425 -0.000686 -0.000686 0.00065 +In 2.92536 11.69558 11.69558 0.002705 -0.001178 -0.001178 +In 11.69558 2.92536 11.69558 -0.001178 0.002705 -0.001178 +In 11.69558 11.69558 2.92536 -0.001178 -0.001178 0.002705 +In 2.92332 11.69531 5.86143 0.000337 -0.000748 -0.000597 +In 11.69531 2.92332 5.86143 -0.000748 0.000337 -0.000597 +In 2.92332 5.86143 11.69531 0.000337 -0.000597 -0.000748 +In 11.69531 5.86143 2.92332 -0.000748 -0.000597 0.000337 +In 5.86143 2.92332 11.69531 -0.000597 0.000337 -0.000748 +In 5.86143 11.69531 2.92332 -0.000597 -0.000748 0.000337 +In 2.92534 5.86132 5.86132 0.002709 0.000559 0.000559 +In 5.86132 2.92534 5.86132 0.000559 0.002709 0.000559 +In 5.86132 5.86132 2.92534 0.000559 0.000559 0.002709 +In 2.92431 2.92431 8.77817 -0.000419 -0.000419 0.000565 +In 2.92431 8.77817 2.92431 -0.000419 0.000565 -0.000419 +In 8.77817 2.92431 2.92431 0.000565 -0.000419 -0.000419 +In 2.92473 2.92473 2.92473 -0.000302 -0.000302 -0.000302 +P 10.08272 10.08272 10.08272 0.000855 0.000855 0.000855 +P 10.0828 7.47357 7.47357 0.001644 -0.002018 -0.002018 +P 7.47357 10.0828 7.47357 -0.002018 0.001644 -0.002018 +P 7.47357 7.47357 10.0828 -0.002018 -0.002018 0.001644 +P 1.445 10.23814 7.31868 -0.000448 -0.001193 0.00039 +P 1.445 7.31868 10.23814 -0.000448 0.00039 -0.001193 +P 10.23814 1.445 7.31868 -0.001193 -0.000448 0.00039 +P 10.23814 7.31868 1.445 -0.001193 0.00039 -0.000448 +P 7.31868 1.445 10.23814 0.00039 -0.000448 -0.001193 +P 7.31868 10.23814 1.445 0.00039 -0.001193 -0.000448 +P 10.23814 10.23814 4.4037 0.000273 0.000273 0.001579 +P 10.23814 4.4037 10.23814 0.000273 0.001579 0.000273 +P 4.4037 10.23814 10.23814 0.001579 0.000273 0.000273 +P 7.31877 7.31877 4.40364 -0.000404 -0.000404 0.001054 +P 7.31877 4.40364 7.31877 -0.000404 0.001054 -0.000404 +P 4.40364 7.31877 7.31877 0.001054 -0.000404 -0.000404 +P 1.44421 1.44421 10.23408 0.001505 0.001505 -0.001078 +P 1.44421 10.23408 1.44421 0.001505 -0.001078 0.001505 +P 10.23408 1.44421 1.44421 -0.001078 0.001505 0.001505 +P 1.44441 7.32258 4.40462 -0.000488 0.000366 -0.000467 +P 1.44441 4.40462 7.32258 -0.000488 -0.000467 0.000366 +P 7.32258 1.44441 4.40462 0.000366 -0.000488 -0.000467 +P 4.40462 1.44441 7.32258 -0.000467 -0.000488 0.000366 +P 7.32258 4.40462 1.44441 0.000366 -0.000467 -0.000488 +P 4.40462 7.32258 1.44441 -0.000467 0.000366 -0.000488 +P 10.23406 4.40421 4.40421 0.000609 0.001299 0.001299 +P 4.40421 10.23406 4.40421 0.001299 0.000609 0.001299 +P 4.40421 4.40421 10.23406 0.001299 0.001299 0.000609 +P 1.45917 1.45917 4.39016 -0.000159 -0.000159 -0.00103 +P 1.45917 4.39016 1.45917 -0.000159 -0.00103 -0.000159 +P 4.39016 1.45917 1.45917 -0.00103 -0.000159 -0.000159 +P 4.39015 4.39015 4.39015 0.000704 0.000704 0.000704 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.01611011 stress="-21.40879 -0.32869 -0.32869 -0.32869 -21.40879 -0.32869 -0.32869 -0.32869 -21.40879" pbc="T T T" +In 11.61092 11.61092 8.83135 0.012984 0.012984 -0.025058 +In 11.61092 8.83135 11.61092 0.012984 -0.025058 0.012984 +In 8.83135 11.61092 11.61092 -0.025058 0.012984 0.012984 +In 11.61087 8.73011 5.94789 0.009468 0.033841 -0.045688 +In 11.61087 5.94789 8.73011 0.009468 -0.045688 0.033841 +In 8.73011 11.61087 5.94789 0.033841 0.009468 -0.045688 +In 8.73011 5.94789 11.61087 0.033841 -0.045688 0.009468 +In 5.94789 11.61087 8.73011 -0.045688 0.009468 0.033841 +In 5.94789 8.73011 11.61087 -0.045688 0.033841 0.009468 +In 8.83078 5.94791 5.94791 -0.034769 -0.040497 -0.040497 +In 5.94791 8.83078 5.94791 -0.040497 -0.034769 -0.040497 +In 5.94791 5.94791 8.83078 -0.040497 -0.040497 -0.034769 +In 2.91398 8.78035 8.78035 0.085942 0.002824 0.002824 +In 8.78035 2.91398 8.78035 0.002824 0.085942 0.002824 +In 8.78035 8.78035 2.91398 0.002824 0.002824 0.085942 +In 2.91927 11.69696 11.69696 0.06566 -0.030058 -0.030058 +In 11.69696 2.91927 11.69696 -0.030058 0.06566 -0.030058 +In 11.69696 11.69696 2.91927 -0.030058 -0.030058 0.06566 +In 2.91573 11.69235 5.86636 0.065585 -0.011175 -0.016838 +In 11.69235 2.91573 5.86636 -0.011175 0.065585 -0.016838 +In 2.91573 5.86636 11.69235 0.065585 -0.016838 -0.011175 +In 11.69235 5.86636 2.91573 -0.011175 -0.016838 0.065585 +In 5.86636 2.91573 11.69235 -0.016838 0.065585 -0.011175 +In 5.86636 11.69235 2.91573 -0.016838 -0.011175 0.065585 +In 2.91856 5.86296 5.86296 0.050165 0.018569 0.018569 +In 5.86296 2.91856 5.86296 0.018569 0.050165 0.018569 +In 5.86296 5.86296 2.91856 0.018569 0.018569 0.050165 +In 2.91445 2.91445 8.77953 0.079561 0.079561 0.009612 +In 2.91445 8.77953 2.91445 0.079561 0.009612 0.079561 +In 8.77953 2.91445 2.91445 0.009612 0.079561 0.079561 +In 2.92574 2.92574 2.92574 0.014177 0.014177 0.014177 +P 10.02743 10.02743 10.02743 0.050816 0.050816 0.050816 +P 10.02755 7.53432 7.53432 0.049025 -0.067536 -0.067536 +P 7.53432 10.02755 7.53432 -0.067536 0.049025 -0.067536 +P 7.53432 7.53432 10.02755 -0.067536 -0.067536 0.049025 +P 1.43218 10.23853 7.32364 0.024007 -0.015332 -0.000814 +P 1.43218 7.32364 10.23853 0.024007 -0.000814 -0.015332 +P 10.23853 1.43218 7.32364 -0.015332 0.024007 -0.000814 +P 10.23853 7.32364 1.43218 -0.015332 -0.000814 0.024007 +P 7.32364 1.43218 10.23853 -0.000814 0.024007 -0.015332 +P 7.32364 10.23853 1.43218 -0.000814 -0.015332 0.024007 +P 10.23866 10.23866 4.41195 -0.014864 -0.014864 -0.053135 +P 10.23866 4.41195 10.23866 -0.014864 -0.053135 -0.014864 +P 4.41195 10.23866 10.23866 -0.053135 -0.014864 -0.014864 +P 7.32329 7.32329 4.41193 0.000377 0.000377 -0.05142 +P 7.32329 4.41193 7.32329 0.000377 -0.05142 0.000377 +P 4.41193 7.32329 7.32329 -0.05142 0.000377 0.000377 +P 1.42897 1.42897 10.23116 0.028936 0.028936 -0.008224 +P 1.42897 10.23116 1.42897 0.028936 -0.008224 0.028936 +P 10.23116 1.42897 1.42897 -0.008224 0.028936 0.028936 +P 1.42921 7.33079 4.41677 0.030168 -0.004789 -0.05447 +P 1.42921 4.41677 7.33079 0.030168 -0.05447 -0.004789 +P 7.33079 1.42921 4.41677 -0.004789 0.030168 -0.05447 +P 4.41677 1.42921 7.33079 -0.05447 0.030168 -0.004789 +P 7.33079 4.41677 1.42921 -0.004789 -0.05447 0.030168 +P 4.41677 7.33079 1.42921 -0.05447 -0.004789 0.030168 +P 10.23105 4.41688 4.41688 -0.021556 -0.064157 -0.064157 +P 4.41688 10.23105 4.41688 -0.064157 -0.021556 -0.064157 +P 4.41688 4.41688 10.23105 -0.064157 -0.064157 -0.021556 +P 1.4584 1.4584 4.39067 0.001107 0.001107 -0.00967 +P 1.4584 4.39067 1.4584 0.001107 -0.00967 0.001107 +P 4.39067 1.4584 1.4584 -0.00967 0.001107 0.001107 +P 4.3927 4.3927 4.3927 -0.003984 -0.003984 -0.003984 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.02422445 stress="-21.31917 0.09788 0.09788 0.09788 -21.31917 0.09788 0.09788 0.09788 -21.31917" pbc="T T T" +In 11.6104 11.6104 8.83014 0.030761 0.030761 -0.014285 +In 11.6104 8.83014 11.6104 0.030761 -0.014285 0.030761 +In 8.83014 11.6104 11.6104 -0.014285 0.030761 0.030761 +In 11.61033 8.73142 5.94698 0.025777 0.025926 -0.053002 +In 11.61033 5.94698 8.73142 0.025777 -0.053002 0.025926 +In 8.73142 11.61033 5.94698 0.025926 0.025777 -0.053002 +In 8.73142 5.94698 11.61033 0.025926 -0.053002 0.025777 +In 5.94698 11.61033 8.73142 -0.053002 0.025777 0.025926 +In 5.94698 8.73142 11.61033 -0.053002 0.025926 0.025777 +In 8.82924 5.94701 5.94701 -0.02285 -0.044617 -0.044617 +In 5.94701 8.82924 5.94701 -0.044617 -0.02285 -0.044617 +In 5.94701 5.94701 8.82924 -0.044617 -0.044617 -0.02285 +In 2.92077 8.78019 8.78019 -0.005657 0.008169 0.008169 +In 8.78019 2.92077 8.78019 0.008169 -0.005657 0.008169 +In 8.78019 8.78019 2.92077 0.008169 0.008169 -0.005657 +In 2.92469 11.69477 11.69477 -0.009203 -0.000699 -0.000699 +In 11.69477 2.92469 11.69477 -0.000699 -0.009203 -0.000699 +In 11.69477 11.69477 2.92469 -0.000699 -0.000699 -0.009203 +In 2.92102 11.69132 5.86593 -0.005917 0.003202 -0.017249 +In 11.69132 2.92102 5.86593 0.003202 -0.005917 -0.017249 +In 2.92102 5.86593 11.69132 -0.005917 -0.017249 0.003202 +In 11.69132 5.86593 2.92102 0.003202 -0.017249 -0.005917 +In 5.86593 2.92102 11.69132 -0.017249 -0.005917 0.003202 +In 5.86593 11.69132 2.92102 -0.017249 0.003202 -0.005917 +In 2.92358 5.86437 5.86437 -0.024344 -0.001318 -0.001318 +In 5.86437 2.92358 5.86437 -0.001318 -0.024344 -0.001318 +In 5.86437 5.86437 2.92358 -0.001318 -0.001318 -0.024344 +In 2.92011 2.92011 8.77943 0.006878 0.006878 0.013519 +In 2.92011 8.77943 2.92011 0.006878 0.013519 0.006878 +In 8.77943 2.92011 2.92011 0.013519 0.006878 0.006878 +In 2.92763 2.92763 2.92763 -0.017415 -0.017415 -0.017415 +P 10.02926 10.02926 10.02926 0.04212 0.04212 0.04212 +P 10.02946 7.53275 7.53275 0.037507 -0.073944 -0.073944 +P 7.53275 10.02946 7.53275 -0.073944 0.037507 -0.073944 +P 7.53275 7.53275 10.02946 -0.073944 -0.073944 0.037507 +P 1.43136 10.23855 7.32413 0.054553 -0.024517 -0.011742 +P 1.43136 7.32413 10.23855 0.054553 -0.011742 -0.024517 +P 10.23855 1.43136 7.32413 -0.024517 0.054553 -0.011742 +P 10.23855 7.32413 1.43136 -0.024517 -0.011742 0.054553 +P 7.32413 1.43136 10.23855 -0.011742 0.054553 -0.024517 +P 7.32413 10.23855 1.43136 -0.011742 -0.024517 0.054553 +P 10.23875 10.23875 4.40722 -0.026102 -0.026102 0.015822 +P 10.23875 4.40722 10.23875 -0.026102 0.015822 -0.026102 +P 4.40722 10.23875 10.23875 0.015822 -0.026102 -0.026102 +P 7.32358 7.32358 4.40719 -0.005625 -0.005625 0.018399 +P 7.32358 4.40719 7.32358 -0.005625 0.018399 -0.005625 +P 4.40719 7.32358 7.32358 0.018399 -0.005625 -0.005625 +P 1.42902 1.42902 10.23121 0.043711 0.043711 -0.013449 +P 1.42902 10.23121 1.42902 0.043711 -0.013449 0.043711 +P 10.23121 1.42902 1.42902 -0.013449 0.043711 0.043711 +P 1.42941 7.33113 4.41209 0.043409 -0.013498 0.010524 +P 1.42941 4.41209 7.33113 0.043409 0.010524 -0.013498 +P 7.33113 1.42941 4.41209 -0.013498 0.043409 0.010524 +P 4.41209 1.42941 7.33113 0.010524 0.043409 -0.013498 +P 7.33113 4.41209 1.42941 -0.013498 0.010524 0.043409 +P 4.41209 7.33113 1.42941 0.010524 -0.013498 0.043409 +P 10.23104 4.41227 4.41227 -0.030981 -0.004131 -0.004131 +P 4.41227 10.23104 4.41227 -0.004131 -0.030981 -0.004131 +P 4.41227 4.41227 10.23104 -0.004131 -0.004131 -0.030981 +P 1.45812 1.45812 4.38826 0.007708 0.007708 0.033854 +P 1.45812 4.38826 1.45812 0.007708 0.033854 0.007708 +P 4.38826 1.45812 1.45812 0.033854 0.007708 0.007708 +P 4.39145 4.39145 4.39145 0.020445 0.020445 0.020445 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.03193507 stress="-21.16353 0.09449 0.09449 0.09449 -21.16353 0.09449 0.09449 0.09449 -21.16353" pbc="T T T" +In 11.61196 11.61196 8.82914 0.030974 0.030974 -0.01938 +In 11.61196 8.82914 11.61196 0.030974 -0.01938 0.030974 +In 8.82914 11.61196 11.61196 -0.01938 0.030974 0.030974 +In 11.61161 8.73307 5.94395 0.029269 0.009818 -0.035211 +In 11.61161 5.94395 8.73307 0.029269 -0.035211 0.009818 +In 8.73307 11.61161 5.94395 0.009818 0.029269 -0.035211 +In 8.73307 5.94395 11.61161 0.009818 -0.035211 0.029269 +In 5.94395 11.61161 8.73307 -0.035211 0.029269 0.009818 +In 5.94395 8.73307 11.61161 -0.035211 0.009818 0.029269 +In 8.82771 5.94444 5.94444 -0.020568 -0.035139 -0.035139 +In 5.94444 8.82771 5.94444 -0.035139 -0.020568 -0.035139 +In 5.94444 5.94444 8.82771 -0.035139 -0.035139 -0.020568 +In 2.92179 8.7806 8.7806 -0.006579 -0.004863 -0.004863 +In 8.7806 2.92179 8.7806 -0.004863 -0.006579 -0.004863 +In 8.7806 8.7806 2.92179 -0.004863 -0.004863 -0.006579 +In 2.92526 11.69431 11.69431 -0.009417 0.00386 0.00386 +In 11.69431 2.92526 11.69431 0.00386 -0.009417 0.00386 +In 11.69431 11.69431 2.92526 0.00386 0.00386 -0.009417 +In 2.92174 11.69128 5.86492 -0.002192 0.005181 -0.008085 +In 11.69128 2.92174 5.86492 0.005181 -0.002192 -0.008085 +In 2.92174 5.86492 11.69128 -0.002192 -0.008085 0.005181 +In 11.69128 5.86492 2.92174 0.005181 -0.008085 -0.002192 +In 5.86492 2.92174 11.69128 -0.008085 -0.002192 0.005181 +In 5.86492 11.69128 2.92174 -0.008085 0.005181 -0.002192 +In 2.92325 5.86457 5.86457 -0.013285 -0.00148 -0.00148 +In 5.86457 2.92325 5.86457 -0.00148 -0.013285 -0.00148 +In 5.86457 5.86457 2.92325 -0.00148 -0.00148 -0.013285 +In 2.92159 2.92159 8.78014 -0.002535 -0.002535 -0.001849 +In 2.92159 8.78014 2.92159 -0.002535 -0.001849 -0.002535 +In 8.78014 2.92159 2.92159 -0.001849 -0.002535 -0.002535 +In 2.92706 2.92706 2.92706 -0.008227 -0.008227 -0.008227 +P 10.03189 10.03189 10.03189 0.043088 0.043088 0.043088 +P 10.03185 7.52847 7.52847 0.045559 -0.071195 -0.071195 +P 7.52847 10.03185 7.52847 -0.071195 0.045559 -0.071195 +P 7.52847 7.52847 10.03185 -0.071195 -0.071195 0.045559 +P 1.43414 10.23724 7.3236 0.03459 -0.010551 -0.01126 +P 1.43414 7.3236 10.23724 0.03459 -0.01126 -0.010551 +P 10.23724 1.43414 7.3236 -0.010551 0.03459 -0.01126 +P 10.23724 7.3236 1.43414 -0.010551 -0.01126 0.03459 +P 7.3236 1.43414 10.23724 -0.01126 0.03459 -0.010551 +P 7.3236 10.23724 1.43414 -0.01126 -0.010551 0.03459 +P 10.23737 10.23737 4.40714 -0.008898 -0.008898 0.009709 +P 10.23737 4.40714 10.23737 -0.008898 0.009709 -0.008898 +P 4.40714 10.23737 10.23737 0.009709 -0.008898 -0.008898 +P 7.32333 7.32333 4.40726 -0.00563 -0.00563 0.012052 +P 7.32333 4.40726 7.32333 -0.00563 0.012052 -0.00563 +P 4.40726 7.32333 7.32333 0.012052 -0.00563 -0.00563 +P 1.43138 1.43138 10.2305 0.031252 0.031252 -0.004971 +P 1.43138 10.2305 1.43138 0.031252 -0.004971 0.031252 +P 10.2305 1.43138 1.43138 -0.004971 0.031252 0.031252 +P 1.43178 7.33047 4.41175 0.025526 -0.011756 0.006804 +P 1.43178 4.41175 7.33047 0.025526 0.006804 -0.011756 +P 7.33047 1.43178 4.41175 -0.011756 0.025526 0.006804 +P 4.41175 1.43178 7.33047 0.006804 0.025526 -0.011756 +P 7.33047 4.41175 1.43178 -0.011756 0.006804 0.025526 +P 4.41175 7.33047 1.43178 0.006804 -0.011756 0.025526 +P 10.22937 4.41114 4.41114 -0.009654 0.005999 0.005999 +P 4.41114 10.22937 4.41114 0.005999 -0.009654 0.005999 +P 4.41114 4.41114 10.22937 0.005999 0.005999 -0.009654 +P 1.45848 1.45848 4.3896 0.001834 0.001834 0.020298 +P 1.45848 4.3896 1.45848 0.001834 0.020298 0.001834 +P 4.3896 1.45848 1.45848 0.020298 0.001834 0.001834 +P 4.39231 4.39231 4.39231 0.010598 0.010598 0.010598 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04155703 stress="-20.79686 0.09253 0.09253 0.09253 -20.79686 0.09253 0.09253 0.09253 -20.79686" pbc="T T T" +In 11.6155 11.6155 8.82684 0.032093 0.032093 -0.030716 +In 11.6155 8.82684 11.6155 0.032093 -0.030716 0.032093 +In 8.82684 11.6155 11.6155 -0.030716 0.032093 0.032093 +In 11.61454 8.73684 5.93704 0.038148 -0.026788 0.00456 +In 11.61454 5.93704 8.73684 0.038148 0.00456 -0.026788 +In 8.73684 11.61454 5.93704 -0.026788 0.038148 0.00456 +In 8.73684 5.93704 11.61454 -0.026788 0.00456 0.038148 +In 5.93704 11.61454 8.73684 0.00456 0.038148 -0.026788 +In 5.93704 8.73684 11.61454 0.00456 -0.026788 0.038148 +In 8.82422 5.93856 5.93856 -0.015807 -0.014037 -0.014037 +In 5.93856 8.82422 5.93856 -0.014037 -0.015807 -0.014037 +In 5.93856 5.93856 8.82422 -0.014037 -0.014037 -0.015807 +In 2.92412 8.78153 8.78153 -0.008336 -0.034729 -0.034729 +In 8.78153 2.92412 8.78153 -0.034729 -0.008336 -0.034729 +In 8.78153 8.78153 2.92412 -0.034729 -0.034729 -0.008336 +In 2.92655 11.69325 11.69325 -0.009848 0.013985 0.013985 +In 11.69325 2.92655 11.69325 0.013985 -0.009848 0.013985 +In 11.69325 11.69325 2.92655 0.013985 0.013985 -0.009848 +In 2.92338 11.69121 5.86261 0.006435 0.009583 0.012363 +In 11.69121 2.92338 5.86261 0.009583 0.006435 0.012363 +In 2.92338 5.86261 11.69121 0.006435 0.012363 0.009583 +In 11.69121 5.86261 2.92338 0.009583 0.012363 0.006435 +In 5.86261 2.92338 11.69121 0.012363 0.006435 0.009583 +In 5.86261 11.69121 2.92338 0.012363 0.009583 0.006435 +In 2.92249 5.86504 5.86504 0.011659 -0.001713 -0.001713 +In 5.86504 2.92249 5.86504 -0.001713 0.011659 -0.001713 +In 5.86504 5.86504 2.92249 -0.001713 -0.001713 0.011659 +In 2.92496 2.92496 8.78176 -0.024285 -0.024285 -0.037568 +In 2.92496 8.78176 2.92496 -0.024285 -0.037568 -0.024285 +In 8.78176 2.92496 2.92496 -0.037568 -0.024285 -0.024285 +In 2.92577 2.92577 2.92577 0.012036 0.012036 0.012036 +P 10.03788 10.03788 10.03788 0.045456 0.045456 0.045456 +P 10.03731 7.51869 7.51869 0.064232 -0.065047 -0.065047 +P 7.51869 10.03731 7.51869 -0.065047 0.064232 -0.065047 +P 7.51869 7.51869 10.03731 -0.065047 -0.065047 0.064232 +P 1.44048 10.23423 7.32238 -0.010853 0.021328 -0.010739 +P 1.44048 7.32238 10.23423 -0.010853 -0.010739 0.021328 +P 10.23423 1.44048 7.32238 0.021328 -0.010853 -0.010739 +P 10.23423 7.32238 1.44048 0.021328 -0.010739 -0.010853 +P 7.32238 1.44048 10.23423 -0.010739 -0.010853 0.021328 +P 7.32238 10.23423 1.44048 -0.010739 0.021328 -0.010853 +P 10.2342 10.2342 4.40698 0.030614 0.030614 -0.00411 +P 10.2342 4.40698 10.2342 0.030614 -0.00411 0.030614 +P 4.40698 10.2342 10.2342 -0.00411 0.030614 0.030614 +P 7.32277 7.32277 4.4074 -0.005581 -0.005581 -0.002466 +P 7.32277 4.4074 7.32277 -0.005581 -0.002466 -0.005581 +P 4.4074 7.32277 7.32277 -0.002466 -0.005581 -0.005581 +P 1.43678 1.43678 10.22887 0.002568 0.002568 0.01449 +P 1.43678 10.22887 1.43678 0.002568 0.01449 0.002568 +P 10.22887 1.43678 1.43678 0.01449 0.002568 0.002568 +P 1.4372 7.32897 4.41096 -0.015549 -0.007566 -0.001744 +P 1.4372 4.41096 7.32897 -0.015549 -0.001744 -0.007566 +P 7.32897 1.4372 4.41096 -0.007566 -0.015549 -0.001744 +P 4.41096 1.4372 7.32897 -0.001744 -0.015549 -0.007566 +P 7.32897 4.41096 1.4372 -0.007566 -0.001744 -0.015549 +P 4.41096 7.32897 1.4372 -0.001744 -0.007566 -0.015549 +P 10.22556 4.40858 4.40858 0.040036 0.029971 0.029971 +P 4.40858 10.22556 4.40858 0.029971 0.040036 0.029971 +P 4.40858 4.40858 10.22556 0.029971 0.029971 0.040036 +P 1.4593 1.4593 4.39269 -0.011468 -0.011468 -0.010597 +P 1.4593 4.39269 1.4593 -0.011468 -0.010597 -0.011468 +P 4.39269 1.4593 1.4593 -0.010597 -0.011468 -0.011468 +P 4.39426 4.39426 4.39426 -0.011557 -0.011557 -0.011557 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04224787 stress="-20.69071 0.09306 0.09306 0.09306 -20.69071 0.09306 0.09306 0.09306 -20.69071" pbc="T T T" +In 11.61648 11.61648 8.82621 0.032195 0.032195 -0.033585 +In 11.61648 8.82621 11.61648 0.032195 -0.033585 0.032195 +In 8.82621 11.61648 11.61648 -0.033585 0.032195 0.032195 +In 11.61534 8.73787 5.93514 0.040597 -0.037053 0.015825 +In 11.61534 5.93514 8.73787 0.040597 0.015825 -0.037053 +In 8.73787 11.61534 5.93514 -0.037053 0.040597 0.015825 +In 8.73787 5.93514 11.61534 -0.037053 0.015825 0.040597 +In 5.93514 11.61534 8.73787 0.015825 0.040597 -0.037053 +In 5.93514 8.73787 11.61534 0.015825 -0.037053 0.040597 +In 8.82326 5.93694 5.93694 -0.014443 -0.008009 -0.008009 +In 5.93694 8.82326 5.93694 -0.008009 -0.014443 -0.008009 +In 5.93694 5.93694 8.82326 -0.008009 -0.008009 -0.014443 +In 2.92476 8.78178 8.78178 -0.009076 -0.043103 -0.043103 +In 8.78178 2.92476 8.78178 -0.043103 -0.009076 -0.043103 +In 8.78178 8.78178 2.92476 -0.043103 -0.043103 -0.009076 +In 2.9269 11.69295 11.69295 -0.010049 0.016821 0.016821 +In 11.69295 2.9269 11.69295 0.016821 -0.010049 0.016821 +In 11.69295 11.69295 2.9269 0.016821 0.016821 -0.010049 +In 2.92383 11.69119 5.86197 0.008687 0.010755 0.018151 +In 11.69119 2.92383 5.86197 0.010755 0.008687 0.018151 +In 2.92383 5.86197 11.69119 0.008687 0.018151 0.010755 +In 11.69119 5.86197 2.92383 0.010755 0.018151 0.008687 +In 5.86197 2.92383 11.69119 0.018151 0.008687 0.010755 +In 5.86197 11.69119 2.92383 0.018151 0.010755 0.008687 +In 2.92229 5.86517 5.86517 0.018614 -0.001762 -0.001762 +In 5.86517 2.92229 5.86517 -0.001762 0.018614 -0.001762 +In 5.86517 5.86517 2.92229 -0.001762 -0.001762 0.018614 +In 2.92588 2.92588 8.7822 -0.030667 -0.030667 -0.047718 +In 2.92588 8.7822 2.92588 -0.030667 -0.047718 -0.030667 +In 8.7822 2.92588 2.92588 -0.047718 -0.030667 -0.030667 +In 2.92541 2.92541 2.92541 0.017591 0.017591 0.017591 +P 10.03953 10.03953 10.03953 0.046145 0.046145 0.046145 +P 10.03881 7.516 7.516 0.069423 -0.063373 -0.063373 +P 7.516 10.03881 7.516 -0.063373 0.069423 -0.063373 +P 7.516 7.516 10.03881 -0.063373 -0.063373 0.069423 +P 1.44222 10.23341 7.32204 -0.023334 0.030102 -0.010715 +P 1.44222 7.32204 10.23341 -0.023334 -0.010715 0.030102 +P 10.23341 1.44222 7.32204 0.030102 -0.023334 -0.010715 +P 10.23341 7.32204 1.44222 0.030102 -0.010715 -0.023334 +P 7.32204 1.44222 10.23341 -0.010715 -0.023334 0.030102 +P 7.32204 10.23341 1.44222 -0.010715 0.030102 -0.023334 +P 10.23333 10.23333 4.40693 0.041549 0.041549 -0.007856 +P 10.23333 4.40693 10.23333 0.041549 -0.007856 0.041549 +P 4.40693 10.23333 10.23333 -0.007856 0.041549 0.041549 +P 7.32262 7.32262 4.40744 -0.005539 -0.005539 -0.006456 +P 7.32262 4.40744 7.32262 -0.005539 -0.006456 -0.005539 +P 4.40744 7.32262 7.32262 -0.006456 -0.005539 -0.005539 +P 1.43826 1.43826 10.22842 -0.005374 -0.005374 0.019892 +P 1.43826 10.22842 1.43826 -0.005374 0.019892 -0.005374 +P 10.22842 1.43826 1.43826 0.019892 -0.005374 -0.005374 +P 1.43869 7.32855 4.41074 -0.026902 -0.006349 -0.004106 +P 1.43869 4.41074 7.32855 -0.026902 -0.004106 -0.006349 +P 7.32855 1.43869 4.41074 -0.006349 -0.026902 -0.004106 +P 4.41074 1.43869 7.32855 -0.004106 -0.026902 -0.006349 +P 7.32855 4.41074 1.43869 -0.006349 -0.004106 -0.026902 +P 4.41074 7.32855 1.43869 -0.004106 -0.006349 -0.026902 +P 10.22452 4.40787 4.40787 0.053977 0.036795 0.036795 +P 4.40787 10.22452 4.40787 0.036795 0.053977 0.036795 +P 4.40787 4.40787 10.22452 0.036795 0.036795 0.053977 +P 1.45953 1.45953 4.39353 -0.015099 -0.015099 -0.019079 +P 1.45953 4.39353 1.45953 -0.015099 -0.019079 -0.015099 +P 4.39353 1.45953 1.45953 -0.019079 -0.015099 -0.015099 +P 4.3948 4.3948 4.3948 -0.017568 -0.017568 -0.017568 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04891236 stress="-20.44819 0.04463 0.04463 0.04463 -20.44819 0.04463 0.04463 0.04463 -20.44819" pbc="T T T" +In 11.61926 11.61926 8.82382 0.023626 0.023626 -0.020737 +In 11.61926 8.82382 11.61926 0.023626 -0.020737 0.023626 +In 8.82382 11.61926 11.61926 -0.020737 0.023626 0.023626 +In 11.61829 8.73755 5.93333 0.030212 -0.027289 0.013826 +In 11.61829 5.93333 8.73755 0.030212 0.013826 -0.027289 +In 8.73755 11.61829 5.93333 -0.027289 0.030212 0.013826 +In 8.73755 5.93333 11.61829 -0.027289 0.013826 0.030212 +In 5.93333 11.61829 8.73755 0.013826 0.030212 -0.027289 +In 5.93333 8.73755 11.61829 0.013826 -0.027289 0.030212 +In 8.82132 5.93442 5.93442 -0.007801 -0.004027 -0.004027 +In 5.93442 8.82132 5.93442 -0.004027 -0.007801 -0.004027 +In 5.93442 5.93442 8.82132 -0.004027 -0.004027 -0.007801 +In 2.9252 8.78013 8.78013 -0.008411 -0.025282 -0.025282 +In 8.78013 2.9252 8.78013 -0.025282 -0.008411 -0.025282 +In 8.78013 8.78013 2.9252 -0.025282 -0.025282 -0.008411 +In 2.92691 11.69334 11.69334 -0.010223 0.013536 0.013536 +In 11.69334 2.92691 11.69334 0.013536 -0.010223 0.013536 +In 11.69334 11.69334 2.92691 0.013536 0.013536 -0.010223 +In 2.92483 11.69167 5.86196 0.002655 0.009925 0.014251 +In 11.69167 2.92483 5.86196 0.009925 0.002655 0.014251 +In 2.92483 5.86196 11.69167 0.002655 0.014251 0.009925 +In 11.69167 5.86196 2.92483 0.009925 0.014251 0.002655 +In 5.86196 2.92483 11.69167 0.014251 0.002655 0.009925 +In 5.86196 11.69167 2.92483 0.014251 0.009925 0.002655 +In 2.92287 5.86526 5.86526 0.016039 -0.005685 -0.005685 +In 5.86526 2.92287 5.86526 -0.005685 0.016039 -0.005685 +In 5.86526 5.86526 2.92287 -0.005685 -0.005685 0.016039 +In 2.9257 2.9257 8.78059 -0.019255 -0.019255 -0.033613 +In 2.9257 8.78059 2.9257 -0.019255 -0.033613 -0.019255 +In 8.78059 2.9257 2.9257 -0.033613 -0.019255 -0.019255 +In 2.92575 2.92575 2.92575 0.011975 0.011975 0.011975 +P 10.04385 10.04385 10.04385 0.049118 0.049118 0.049118 +P 10.04401 7.50949 7.50949 0.065032 -0.05153 -0.05153 +P 7.50949 10.04401 7.50949 -0.05153 0.065032 -0.05153 +P 7.50949 7.50949 10.04401 -0.05153 -0.05153 0.065032 +P 1.44346 10.2337 7.3211 -0.023721 0.026253 -0.008287 +P 1.44346 7.3211 10.2337 -0.023721 -0.008287 0.026253 +P 10.2337 1.44346 7.3211 0.026253 -0.023721 -0.008287 +P 10.2337 7.3211 1.44346 0.026253 -0.008287 -0.023721 +P 7.3211 1.44346 10.2337 -0.008287 -0.023721 0.026253 +P 7.3211 10.2337 1.44346 -0.008287 0.026253 -0.023721 +P 10.23409 10.23409 4.40651 0.030609 0.030609 -0.006442 +P 10.23409 4.40651 10.23409 0.030609 -0.006442 0.030609 +P 4.40651 10.23409 10.23409 -0.006442 0.030609 0.030609 +P 7.32216 7.32216 4.4072 -0.009531 -0.009531 -0.004455 +P 7.32216 4.4072 7.32216 -0.009531 -0.004455 -0.009531 +P 4.4072 7.32216 7.32216 -0.004455 -0.009531 -0.009531 +P 1.43999 1.43999 10.22874 -0.011883 -0.011883 0.0203 +P 1.43999 10.22874 1.43999 -0.011883 0.0203 -0.011883 +P 10.22874 1.43999 1.43999 0.0203 -0.011883 -0.011883 +P 1.43944 7.32771 4.41026 -0.020356 -0.006317 -0.003456 +P 1.43944 4.41026 7.32771 -0.020356 -0.003456 -0.006317 +P 7.32771 1.43944 4.41026 -0.006317 -0.020356 -0.003456 +P 4.41026 1.43944 7.32771 -0.003456 -0.020356 -0.006317 +P 7.32771 4.41026 1.43944 -0.006317 -0.003456 -0.020356 +P 4.41026 7.32771 1.43944 -0.003456 -0.006317 -0.020356 +P 10.22561 4.40863 4.40863 0.041438 0.020277 0.020277 +P 4.40863 10.22561 4.40863 0.020277 0.041438 0.020277 +P 4.40863 4.40863 10.22561 0.020277 0.020277 0.041438 +P 1.45913 1.45913 4.39378 -0.007303 -0.007303 -0.019176 +P 1.45913 4.39378 1.45913 -0.007303 -0.019176 -0.007303 +P 4.39378 1.45913 1.45913 -0.019176 -0.007303 -0.007303 +P 4.3947 4.3947 4.3947 -0.01554 -0.01554 -0.01554 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05923987 stress="-19.74639 -0.09177 -0.09177 -0.09177 -19.74639 -0.09177 -0.09177 -0.09177 -19.74639" pbc="T T T" +In 11.6272 11.6272 8.81702 -0.0011 -0.0011 0.015951 +In 11.6272 8.81702 11.6272 -0.0011 0.015951 -0.0011 +In 8.81702 11.6272 11.6272 0.015951 -0.0011 -0.0011 +In 11.62668 8.73662 5.92819 8.4e-5 0.000799 0.009193 +In 11.62668 5.92819 8.73662 8.4e-5 0.009193 0.000799 +In 8.73662 11.62668 5.92819 0.000799 8.4e-5 0.009193 +In 8.73662 5.92819 11.62668 0.000799 0.009193 8.4e-5 +In 5.92819 11.62668 8.73662 0.009193 8.4e-5 0.000799 +In 5.92819 8.73662 11.62668 0.009193 0.000799 8.4e-5 +In 8.81577 5.92723 5.92723 0.010978 0.008384 0.008384 +In 5.92723 8.81577 5.92723 0.008384 0.010978 0.008384 +In 5.92723 5.92723 8.81577 0.008384 0.008384 0.010978 +In 2.92645 8.77544 8.77544 -0.007833 0.025537 0.025537 +In 8.77544 2.92645 8.77544 0.025537 -0.007833 0.025537 +In 8.77544 8.77544 2.92645 0.025537 0.025537 -0.007833 +In 2.92693 11.69444 11.69444 -0.010944 0.004271 0.004271 +In 11.69444 2.92693 11.69444 0.004271 -0.010944 0.004271 +In 11.69444 11.69444 2.92693 0.004271 0.004271 -0.010944 +In 2.92768 11.693 5.86193 -0.015133 0.007427 0.003398 +In 11.693 2.92768 5.86193 0.007427 -0.015133 0.003398 +In 2.92768 5.86193 11.693 -0.015133 0.003398 0.007427 +In 11.693 5.86193 2.92768 0.007427 0.003398 -0.015133 +In 5.86193 2.92768 11.693 0.003398 -0.015133 0.007427 +In 5.86193 11.693 2.92768 0.003398 0.007427 -0.015133 +In 2.92453 5.86551 5.86551 0.008578 -0.017176 -0.017176 +In 5.86551 2.92453 5.86551 -0.017176 0.008578 -0.017176 +In 5.86551 5.86551 2.92453 -0.017176 -0.017176 0.008578 +In 2.92519 2.92519 8.77601 0.012265 0.012265 0.006085 +In 2.92519 8.77601 2.92519 0.012265 0.006085 0.012265 +In 8.77601 2.92519 2.92519 0.006085 0.012265 0.012265 +In 2.9267 2.9267 2.9267 -0.004022 -0.004022 -0.004022 +P 10.05617 10.05617 10.05617 0.057827 0.057827 0.057827 +P 10.05884 7.49095 7.49095 0.053191 -0.018347 -0.018347 +P 7.49095 10.05884 7.49095 -0.018347 0.053191 -0.018347 +P 7.49095 7.49095 10.05884 -0.018347 -0.018347 0.053191 +P 1.44702 10.23452 7.31841 -0.024868 0.015108 -0.001239 +P 1.44702 7.31841 10.23452 -0.024868 -0.001239 0.015108 +P 10.23452 1.44702 7.31841 0.015108 -0.024868 -0.001239 +P 10.23452 7.31841 1.44702 0.015108 -0.001239 -0.024868 +P 7.31841 1.44702 10.23452 -0.001239 -0.024868 0.015108 +P 7.31841 10.23452 1.44702 -0.001239 0.015108 -0.024868 +P 10.23624 10.23624 4.4053 -0.000414 -0.000414 -0.002024 +P 10.23624 4.4053 10.23624 -0.000414 -0.002024 -0.000414 +P 4.4053 10.23624 10.23624 -0.002024 -0.000414 -0.000414 +P 7.32084 7.32084 4.4065 -0.02088 -0.02088 0.001704 +P 7.32084 4.4065 7.32084 -0.02088 0.001704 -0.02088 +P 4.4065 7.32084 7.32084 0.001704 -0.02088 -0.02088 +P 1.44491 1.44491 10.22965 -0.030615 -0.030615 0.021574 +P 1.44491 10.22965 1.44491 -0.030615 0.021574 -0.030615 +P 10.22965 1.44491 1.44491 0.021574 -0.030615 -0.030615 +P 1.44156 7.3253 4.40889 -0.001595 -0.006382 -0.001552 +P 1.44156 4.40889 7.3253 -0.001595 -0.001552 -0.006382 +P 7.3253 1.44156 4.40889 -0.006382 -0.001595 -0.001552 +P 4.40889 1.44156 7.3253 -0.001552 -0.001595 -0.006382 +P 7.3253 4.40889 1.44156 -0.006382 -0.001552 -0.001595 +P 4.40889 7.3253 1.44156 -0.001552 -0.006382 -0.001595 +P 10.22872 4.41079 4.41079 0.006453 -0.026368 -0.026368 +P 4.41079 10.22872 4.41079 -0.026368 0.006453 -0.026368 +P 4.41079 4.41079 10.22872 -0.026368 -0.026368 0.006453 +P 1.45801 1.45801 4.39449 0.014905 0.014905 -0.019309 +P 1.45801 4.39449 1.45801 0.014905 -0.019309 0.014905 +P 4.39449 1.45801 1.45801 -0.019309 0.014905 0.014905 +P 4.39444 4.39444 4.39444 -0.009611 -0.009611 -0.009611 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05980056 stress="-19.5793 -0.12205 -0.12205 -0.12205 -19.5793 -0.12205 -0.12205 -0.12205 -19.5793" pbc="T T T" +In 11.62898 11.62898 8.81549 -0.006612 -0.006612 0.024231 +In 11.62898 8.81549 11.62898 -0.006612 0.024231 -0.006612 +In 8.81549 11.62898 11.62898 0.024231 -0.006612 -0.006612 +In 11.62856 8.73641 5.92704 -0.006704 0.007128 0.008164 +In 11.62856 5.92704 8.73641 -0.006704 0.008164 0.007128 +In 8.73641 11.62856 5.92704 0.007128 -0.006704 0.008164 +In 8.73641 5.92704 11.62856 0.007128 0.008164 -0.006704 +In 5.92704 11.62856 8.73641 0.008164 -0.006704 0.007128 +In 5.92704 8.73641 11.62856 0.008164 0.007128 -0.006704 +In 8.81453 5.92561 5.92561 0.015158 0.011265 0.011265 +In 5.92561 8.81453 5.92561 0.011265 0.015158 0.011265 +In 5.92561 5.92561 8.81453 0.011265 0.011265 0.015158 +In 2.92673 8.77439 8.77439 -0.007868 0.036958 0.036958 +In 8.77439 2.92673 8.77439 0.036958 -0.007868 0.036958 +In 8.77439 8.77439 2.92673 0.036958 0.036958 -0.007868 +In 2.92694 11.69469 11.69469 -0.011098 0.00226 0.00226 +In 11.69469 2.92694 11.69469 0.00226 -0.011098 0.00226 +In 11.69469 11.69469 2.92694 0.00226 0.00226 -0.011098 +In 2.92832 11.69331 5.86193 -0.019094 0.006901 0.000911 +In 11.69331 2.92832 5.86193 0.006901 -0.019094 0.000911 +In 2.92832 5.86193 11.69331 -0.019094 0.000911 0.006901 +In 11.69331 5.86193 2.92832 0.006901 0.000911 -0.019094 +In 5.86193 2.92832 11.69331 0.000911 -0.019094 0.006901 +In 5.86193 11.69331 2.92832 0.000911 0.006901 -0.019094 +In 2.9249 5.86557 5.86557 0.006998 -0.019828 -0.019828 +In 5.86557 2.9249 5.86557 -0.019828 0.006998 -0.019828 +In 5.86557 5.86557 2.9249 -0.019828 -0.019828 0.006998 +In 2.92508 2.92508 8.77498 0.019207 0.019207 0.014888 +In 2.92508 8.77498 2.92508 0.019207 0.014888 0.019207 +In 8.77498 2.92508 2.92508 0.014888 0.019207 0.019207 +In 2.92692 2.92692 2.92692 -0.007627 -0.007627 -0.007627 +P 10.05894 10.05894 10.05894 0.059861 0.059861 0.059861 +P 10.06216 7.48679 7.48679 0.050753 -0.011141 -0.011141 +P 7.48679 10.06216 7.48679 -0.011141 0.050753 -0.011141 +P 7.48679 7.48679 10.06216 -0.011141 -0.011141 0.050753 +P 1.44781 10.2347 7.31781 -0.025128 0.012553 0.00035 +P 1.44781 7.31781 10.2347 -0.025128 0.00035 0.012553 +P 10.2347 1.44781 7.31781 0.012553 -0.025128 0.00035 +P 10.2347 7.31781 1.44781 0.012553 0.00035 -0.025128 +P 7.31781 1.44781 10.2347 0.00035 -0.025128 0.012553 +P 7.31781 10.2347 1.44781 0.00035 0.012553 -0.025128 +P 10.23673 10.23673 4.40503 -0.007364 -0.007364 -0.000956 +P 10.23673 4.40503 10.23673 -0.007364 -0.000956 -0.007364 +P 4.40503 10.23673 10.23673 -0.000956 -0.007364 -0.007364 +P 7.32055 7.32055 4.40635 -0.023438 -0.023438 0.003185 +P 7.32055 4.40635 7.32055 -0.023438 0.003185 -0.023438 +P 4.40635 7.32055 7.32055 0.003185 -0.023438 -0.023438 +P 1.44602 1.44602 10.22985 -0.034845 -0.034845 0.021879 +P 1.44602 10.22985 1.44602 -0.034845 0.021879 -0.034845 +P 10.22985 1.44602 1.44602 0.021879 -0.034845 -0.034845 +P 1.44204 7.32476 4.40858 0.002664 -0.006444 -0.001133 +P 1.44204 4.40858 7.32476 0.002664 -0.001133 -0.006444 +P 7.32476 1.44204 4.40858 -0.006444 0.002664 -0.001133 +P 4.40858 1.44204 7.32476 -0.001133 0.002664 -0.006444 +P 7.32476 4.40858 1.44204 -0.006444 -0.001133 0.002664 +P 4.40858 7.32476 1.44204 -0.001133 -0.006444 0.002664 +P 10.22942 4.41127 4.41127 -0.001269 -0.036779 -0.036779 +P 4.41127 10.22942 4.41127 -0.036779 -0.001269 -0.036779 +P 4.41127 4.41127 10.22942 -0.036779 -0.036779 -0.001269 +P 1.45775 1.45775 4.39465 0.019871 0.019871 -0.019309 +P 1.45775 4.39465 1.45775 0.019871 -0.019309 0.019871 +P 4.39465 1.45775 1.45775 -0.019309 0.019871 0.019871 +P 4.39438 4.39438 4.39438 -0.00827 -0.00827 -0.00827 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz new file mode 100644 index 0000000000..a6a31768df --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz @@ -0,0 +1,5005 @@ +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.84190038 stress="-16.75513 -1.00427 -1.00427 -1.00427 -16.75513 -1.00427 -1.00427 -1.00427 -16.75513" pbc="T T T" +In 10.04183 10.04183 10.04183 0.041877 0.041877 0.041877 +In 10.10104 7.47632 7.47632 0.034284 -0.022289 -0.022289 +In 7.47632 10.10104 7.47632 -0.022289 0.034284 -0.022289 +In 7.47632 7.47632 10.10104 -0.022289 -0.022289 0.034284 +In 1.45055 10.24891 7.31198 0.021423 -0.032421 0.036984 +In 1.45055 7.31198 10.24891 0.021423 0.036984 -0.032421 +In 10.24891 1.45055 7.31198 -0.032421 0.021423 0.036984 +In 10.24891 7.31198 1.45055 -0.032421 0.036984 0.021423 +In 7.31198 1.45055 10.24891 0.036984 0.021423 -0.032421 +In 7.31198 10.24891 1.45055 0.036984 -0.032421 0.021423 +In 10.24668 10.24668 4.39645 -0.085221 -0.085221 -0.070431 +In 10.24668 4.39645 10.24668 -0.085221 -0.070431 -0.085221 +In 4.39645 10.24668 10.24668 -0.070431 -0.085221 -0.085221 +In 7.31657 7.31657 4.40379 0.046458 0.046458 -0.089546 +In 7.31657 4.40379 7.31657 0.046458 -0.089546 0.046458 +In 4.40379 7.31657 7.31657 -0.089546 0.046458 0.046458 +In 1.41561 1.41561 10.23697 0.036937 0.036937 -0.023521 +In 1.41561 10.23697 1.41561 0.036937 -0.023521 0.036937 +In 10.23697 1.41561 1.41561 -0.023521 0.036937 0.036937 +In 1.4307 7.31463 4.42024 0.086807 0.09445 -0.143523 +In 1.4307 4.42024 7.31463 0.086807 -0.143523 0.09445 +In 7.31463 1.4307 4.42024 0.09445 0.086807 -0.143523 +In 4.42024 1.4307 7.31463 -0.143523 0.086807 0.09445 +In 7.31463 4.42024 1.4307 0.09445 -0.143523 0.086807 +In 4.42024 7.31463 1.4307 -0.143523 0.09445 0.086807 +In 10.24391 4.42578 4.42578 -0.131195 -0.203584 -0.203584 +In 4.42578 10.24391 4.42578 -0.203584 -0.131195 -0.203584 +In 4.42578 4.42578 10.24391 -0.203584 -0.203584 -0.131195 +In 1.46268 1.46268 4.3879 -0.050667 -0.050667 -0.086918 +In 1.46268 4.3879 1.46268 -0.050667 -0.086918 -0.050667 +In 4.3879 1.46268 1.46268 -0.086918 -0.050667 -0.050667 +In 4.39172 4.39172 4.39172 -0.04667 -0.04667 -0.04667 +P 11.63579 11.63579 8.78316 0.003665 0.003665 -0.000326 +P 11.63579 8.78316 11.63579 0.003665 -0.000326 0.003665 +P 8.78316 11.63579 11.63579 -0.000326 0.003665 0.003665 +P 11.65687 8.77813 5.90054 0.002629 -0.011939 -0.0133 +P 11.65687 5.90054 8.77813 0.002629 -0.0133 -0.011939 +P 8.77813 11.65687 5.90054 -0.011939 0.002629 -0.0133 +P 8.77813 5.90054 11.65687 -0.011939 -0.0133 0.002629 +P 5.90054 11.65687 8.77813 -0.0133 0.002629 -0.011939 +P 5.90054 8.77813 11.65687 -0.0133 -0.011939 0.002629 +P 8.78749 5.91274 5.91274 -0.002351 -0.029403 -0.029403 +P 5.91274 8.78749 5.91274 -0.029403 -0.002351 -0.029403 +P 5.91274 5.91274 8.78749 -0.029403 -0.029403 -0.002351 +P 2.91323 8.77778 8.77778 0.103792 0.010989 0.010989 +P 8.77778 2.91323 8.77778 0.010989 0.103792 0.010989 +P 8.77778 8.77778 2.91323 0.010989 0.010989 0.103792 +P 2.91347 11.69526 11.69526 0.049784 0.067148 0.067148 +P 11.69526 2.91347 11.69526 0.067148 0.049784 0.067148 +P 11.69526 11.69526 2.91347 0.067148 0.067148 0.049784 +P 2.92287 11.70578 5.8528 0.047246 -0.03667 0.013318 +P 11.70578 2.92287 5.8528 -0.03667 0.047246 0.013318 +P 2.92287 5.8528 11.70578 0.047246 0.013318 -0.03667 +P 11.70578 5.8528 2.92287 -0.03667 0.013318 0.047246 +P 5.8528 2.92287 11.70578 0.013318 0.047246 -0.03667 +P 5.8528 11.70578 2.92287 0.013318 -0.03667 0.047246 +P 2.92039 5.85841 5.85841 0.071646 -0.000722 -0.000722 +P 5.85841 2.92039 5.85841 -0.000722 0.071646 -0.000722 +P 5.85841 5.85841 2.92039 -0.000722 -0.000722 0.071646 +P 2.89794 2.89794 8.78318 0.214974 0.214974 -0.020325 +P 2.89794 8.78318 2.89794 0.214974 -0.020325 0.214974 +P 8.78318 2.89794 2.89794 -0.020325 0.214974 0.214974 +P 2.92046 2.92046 2.92046 0.063319 0.063319 0.063319 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428286 stress="-15.61522 -0.19397 -0.19397 -0.19397 -15.61522 -0.19397 -0.19397 -0.19397 -15.61522" pbc="T T T" +In 10.07241 10.07241 10.07241 0.008463 0.008463 0.008463 +In 10.12341 7.44476 7.44476 -0.003565 0.00243 0.00243 +In 7.44476 10.12341 7.44476 0.00243 -0.003565 0.00243 +In 7.44476 7.44476 10.12341 0.00243 0.00243 -0.003565 +In 1.45313 10.24242 7.31607 -0.001803 0.003807 -0.001861 +In 1.45313 7.31607 10.24242 -0.001803 -0.001861 0.003807 +In 10.24242 1.45313 7.31607 0.003807 -0.001803 -0.001861 +In 10.24242 7.31607 1.45313 0.003807 -0.001861 -0.001803 +In 7.31607 1.45313 10.24242 -0.001861 -0.001803 0.003807 +In 7.31607 10.24242 1.45313 -0.001861 0.003807 -0.001803 +In 10.23958 10.23958 4.39221 1.6e-5 1.6e-5 0.001382 +In 10.23958 4.39221 10.23958 1.6e-5 0.001382 1.6e-5 +In 4.39221 10.23958 10.23958 0.001382 1.6e-5 1.6e-5 +In 7.31815 7.31815 4.39793 -0.002272 -0.002272 -0.002074 +In 7.31815 4.39793 7.31815 -0.002272 -0.002074 -0.002272 +In 4.39793 7.31815 7.31815 -0.002074 -0.002272 -0.002272 +In 1.43558 1.43558 10.23438 -0.000145 -0.000145 0.00265 +In 1.43558 10.23438 1.43558 -0.000145 0.00265 -0.000145 +In 10.23438 1.43558 1.43558 0.00265 -0.000145 -0.000145 +In 1.44648 7.31457 4.40373 -0.002975 0.003589 -0.004047 +In 1.44648 4.40373 7.31457 -0.002975 -0.004047 0.003589 +In 7.31457 1.44648 4.40373 0.003589 -0.002975 -0.004047 +In 4.40373 1.44648 7.31457 -0.004047 -0.002975 0.003589 +In 7.31457 4.40373 1.44648 0.003589 -0.004047 -0.002975 +In 4.40373 7.31457 1.44648 -0.004047 0.003589 -0.002975 +In 10.23832 4.4038 4.4038 0.00162 -0.0007 -0.0007 +In 4.4038 10.23832 4.4038 -0.0007 0.00162 -0.0007 +In 4.4038 4.4038 10.23832 -0.0007 -0.0007 0.00162 +In 1.45922 1.45922 4.38527 -0.0008 -0.0008 -0.000535 +In 1.45922 4.38527 1.45922 -0.0008 -0.000535 -0.0008 +In 4.38527 1.45922 1.45922 -0.000535 -0.0008 -0.0008 +In 4.38948 4.38948 4.38948 -0.002736 -0.002736 -0.002736 +P 11.65214 11.65214 8.78407 0.002709 0.002709 0.004017 +P 11.65214 8.78407 11.65214 0.002709 0.004017 0.002709 +P 8.78407 11.65214 11.65214 0.004017 0.002709 0.002709 +P 11.66812 8.77452 5.88764 -0.000513 0.00258 -0.000171 +P 11.66812 5.88764 8.77452 -0.000513 -0.000171 0.00258 +P 8.77452 11.66812 5.88764 0.00258 -0.000513 -0.000171 +P 8.77452 5.88764 11.66812 0.00258 -0.000171 -0.000513 +P 5.88764 11.66812 8.77452 -0.000171 -0.000513 0.00258 +P 5.88764 8.77452 11.66812 -0.000171 0.00258 -0.000513 +P 8.78583 5.89456 5.89456 -0.000541 -0.002548 -0.002548 +P 5.89456 8.78583 5.89456 -0.002548 -0.000541 -0.002548 +P 5.89456 5.89456 8.78583 -0.002548 -0.002548 -0.000541 +P 2.92288 8.77711 8.77711 -0.001422 0.003875 0.003875 +P 8.77711 2.92288 8.77711 0.003875 -0.001422 0.003875 +P 8.77711 8.77711 2.92288 0.003875 0.003875 -0.001422 +P 2.92025 11.6995 11.6995 -0.005062 0.001915 0.001915 +P 11.6995 2.92025 11.6995 0.001915 -0.005062 0.001915 +P 11.6995 11.6995 2.92025 0.001915 0.001915 -0.005062 +P 2.92468 11.70181 5.85368 0.002096 -0.001643 0.00044 +P 11.70181 2.92468 5.85368 -0.001643 0.002096 0.00044 +P 2.92468 5.85368 11.70181 0.002096 0.00044 -0.001643 +P 11.70181 5.85368 2.92468 -0.001643 0.00044 0.002096 +P 5.85368 2.92468 11.70181 0.00044 0.002096 -0.001643 +P 5.85368 11.70181 2.92468 0.00044 -0.001643 0.002096 +P 2.9268 5.85684 5.85684 -0.001892 -0.001839 -0.001839 +P 5.85684 2.9268 5.85684 -0.001839 -0.001892 -0.001839 +P 5.85684 5.85684 2.9268 -0.001839 -0.001839 -0.001892 +P 2.92147 2.92147 8.77858 -0.001868 -0.001868 0.001581 +P 2.92147 8.77858 2.92147 -0.001868 0.001581 -0.001868 +P 8.77858 2.92147 2.92147 0.001581 -0.001868 -0.001868 +P 2.92515 2.92515 2.92515 -0.002432 -0.002432 -0.002432 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428345 stress="-15.60793 -0.19625 -0.19625 -0.19625 -15.60793 -0.19625 -0.19625 -0.19625 -15.60793" pbc="T T T" +In 10.07262 10.07262 10.07262 0.008566 0.008566 0.008566 +In 10.12349 7.44468 7.44468 -0.003463 0.00199 0.00199 +In 7.44468 10.12349 7.44468 0.00199 -0.003463 0.00199 +In 7.44468 7.44468 10.12349 0.00199 0.00199 -0.003463 +In 1.45308 10.24243 7.31615 -0.001663 0.003847 -0.002452 +In 1.45308 7.31615 10.24243 -0.001663 -0.002452 0.003847 +In 10.24243 1.45308 7.31615 0.003847 -0.001663 -0.002452 +In 10.24243 7.31615 1.45308 0.003847 -0.002452 -0.001663 +In 7.31615 1.45308 10.24243 -0.002452 -0.001663 0.003847 +In 7.31615 10.24243 1.45308 -0.002452 0.003847 -0.001663 +In 10.23964 10.23964 4.39218 -0.0004 -0.0004 0.001495 +In 10.23964 4.39218 10.23964 -0.0004 0.001495 -0.0004 +In 4.39218 10.23964 10.23964 0.001495 -0.0004 -0.0004 +In 7.31817 7.31817 4.39784 -0.002642 -0.002642 -0.002036 +In 7.31817 4.39784 7.31817 -0.002642 -0.002036 -0.002642 +In 4.39784 7.31817 7.31817 -0.002036 -0.002642 -0.002642 +In 1.43562 1.43562 10.2344 -0.000188 -0.000188 0.003161 +In 1.43562 10.2344 1.43562 -0.000188 0.003161 -0.000188 +In 10.2344 1.43562 1.43562 0.003161 -0.000188 -0.000188 +In 1.44648 7.3146 4.40374 -0.003234 0.003551 -0.0044 +In 1.44648 4.40374 7.3146 -0.003234 -0.0044 0.003551 +In 7.3146 1.44648 4.40374 0.003551 -0.003234 -0.0044 +In 4.40374 1.44648 7.3146 -0.0044 -0.003234 0.003551 +In 7.3146 4.40374 1.44648 0.003551 -0.0044 -0.003234 +In 4.40374 7.3146 1.44648 -0.0044 0.003551 -0.003234 +In 10.23829 4.40381 4.40381 0.002207 -0.000985 -0.000985 +In 4.40381 10.23829 4.40381 -0.000985 0.002207 -0.000985 +In 4.40381 4.40381 10.23829 -0.000985 -0.000985 0.002207 +In 1.45928 1.45928 4.38519 -0.001178 -0.001178 -0.000309 +In 1.45928 4.38519 1.45928 -0.001178 -0.000309 -0.001178 +In 4.38519 1.45928 1.45928 -0.000309 -0.001178 -0.001178 +In 4.38939 4.38939 4.38939 -0.002805 -0.002805 -0.002805 +P 11.65217 11.65217 8.78405 0.002882 0.002882 0.004779 +P 11.65217 8.78405 11.65217 0.002882 0.004779 0.002882 +P 8.78405 11.65217 11.65217 0.004779 0.002882 0.002882 +P 11.6681 8.77455 5.88763 -0.000267 0.002365 -0.000126 +P 11.6681 5.88763 8.77455 -0.000267 -0.000126 0.002365 +P 8.77455 11.6681 5.88763 0.002365 -0.000267 -0.000126 +P 8.77455 5.88763 11.6681 0.002365 -0.000126 -0.000267 +P 5.88763 11.6681 8.77455 -0.000126 -0.000267 0.002365 +P 5.88763 8.77455 11.6681 -0.000126 0.002365 -0.000267 +P 8.78586 5.89451 5.89451 -0.001194 -0.002349 -0.002349 +P 5.89451 8.78586 5.89451 -0.002349 -0.001194 -0.002349 +P 5.89451 5.89451 8.78586 -0.002349 -0.002349 -0.001194 +P 2.92284 8.77712 8.77712 -0.001262 0.004235 0.004235 +P 8.77712 2.92284 8.77712 0.004235 -0.001262 0.004235 +P 8.77712 8.77712 2.92284 0.004235 0.004235 -0.001262 +P 2.92034 11.69948 11.69948 -0.006424 0.002472 0.002472 +P 11.69948 2.92034 11.69948 0.002472 -0.006424 0.002472 +P 11.69948 11.69948 2.92034 0.002472 0.002472 -0.006424 +P 2.92459 11.70185 5.85362 0.002683 -0.002054 0.000995 +P 11.70185 2.92459 5.85362 -0.002054 0.002683 0.000995 +P 2.92459 5.85362 11.70185 0.002683 0.000995 -0.002054 +P 11.70185 5.85362 2.92459 -0.002054 0.000995 0.002683 +P 5.85362 2.92459 11.70185 0.000995 0.002683 -0.002054 +P 5.85362 11.70185 2.92459 0.000995 -0.002054 0.002683 +P 2.92678 5.85677 5.85677 -0.001784 -0.001433 -0.001433 +P 5.85677 2.92678 5.85677 -0.001433 -0.001784 -0.001433 +P 5.85677 5.85677 2.92678 -0.001433 -0.001433 -0.001784 +P 2.92143 2.92143 8.77864 -0.00145 -0.00145 0.000936 +P 2.92143 8.77864 2.92143 -0.00145 0.000936 -0.00145 +P 8.77864 2.92143 2.92143 0.000936 -0.00145 -0.00145 +P 2.9251 2.9251 2.9251 -0.002264 -0.002264 -0.002264 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90438707 stress="-15.59915 -0.18403 -0.18403 -0.18403 -15.59915 -0.18403 -0.18403 -0.18403 -15.59915" pbc="T T T" +In 10.07396 10.07396 10.07396 0.005695 0.005695 0.005695 +In 10.12332 7.44471 7.44471 -0.004591 0.001139 0.001139 +In 7.44471 10.12332 7.44471 0.001139 -0.004591 0.001139 +In 7.44471 7.44471 10.12332 0.001139 0.001139 -0.004591 +In 1.45281 10.24284 7.3161 0.000685 0.001149 -0.001103 +In 1.45281 7.3161 10.24284 0.000685 -0.001103 0.001149 +In 10.24284 1.45281 7.3161 0.001149 0.000685 -0.001103 +In 10.24284 7.3161 1.45281 0.001149 -0.001103 0.000685 +In 7.3161 1.45281 10.24284 -0.001103 0.000685 0.001149 +In 7.3161 10.24284 1.45281 -0.001103 0.001149 0.000685 +In 10.23975 10.23975 4.39226 0.000717 0.000717 -0.001156 +In 10.23975 4.39226 10.23975 0.000717 -0.001156 0.000717 +In 4.39226 10.23975 10.23975 -0.001156 0.000717 0.000717 +In 7.31797 7.31797 4.39744 -0.000832 -0.000832 -0.002289 +In 7.31797 4.39744 7.31797 -0.000832 -0.002289 -0.000832 +In 4.39744 7.31797 7.31797 -0.002289 -0.000832 -0.000832 +In 1.43569 1.43569 10.23474 0.00033 0.00033 0.002326 +In 1.43569 10.23474 1.43569 0.00033 0.002326 0.00033 +In 10.23474 1.43569 1.43569 0.002326 0.00033 0.00033 +In 1.44618 7.315 4.40334 -0.001204 0.001142 -0.000949 +In 1.44618 4.40334 7.315 -0.001204 -0.000949 0.001142 +In 7.315 1.44618 4.40334 0.001142 -0.001204 -0.000949 +In 4.40334 1.44618 7.315 -0.000949 -0.001204 0.001142 +In 7.315 4.40334 1.44618 0.001142 -0.000949 -0.001204 +In 4.40334 7.315 1.44618 -0.000949 0.001142 -0.001204 +In 10.23844 4.40371 4.40371 0.00022 -0.001114 -0.001114 +In 4.40371 10.23844 4.40371 -0.001114 0.00022 -0.001114 +In 4.40371 4.40371 10.23844 -0.001114 -0.001114 0.00022 +In 1.45932 1.45932 4.38496 -0.002212 -0.002212 0.002718 +In 1.45932 4.38496 1.45932 -0.002212 0.002718 -0.002212 +In 4.38496 1.45932 1.45932 0.002718 -0.002212 -0.002212 +In 4.38892 4.38892 4.38892 -0.000758 -0.000758 -0.000758 +P 11.65252 11.65252 8.78448 0.00313 0.00313 0.00208 +P 11.65252 8.78448 11.65252 0.00313 0.00208 0.00313 +P 8.78448 11.65252 11.65252 0.00208 0.00313 0.00313 +P 11.66804 8.77487 5.88758 6.5e-5 0.000262 0.001403 +P 11.66804 5.88758 8.77487 6.5e-5 0.001403 0.000262 +P 8.77487 11.66804 5.88758 0.000262 6.5e-5 0.001403 +P 8.77487 5.88758 11.66804 0.000262 0.001403 6.5e-5 +P 5.88758 11.66804 8.77487 0.001403 6.5e-5 0.000262 +P 5.88758 8.77487 11.66804 0.001403 0.000262 6.5e-5 +P 8.78582 5.89417 5.89417 -0.002009 -0.000427 -0.000427 +P 5.89417 8.78582 5.89417 -0.000427 -0.002009 -0.000427 +P 5.89417 5.89417 8.78582 -0.000427 -0.000427 -0.002009 +P 2.92262 8.77754 8.77754 -0.001549 0.000577 0.000577 +P 8.77754 2.92262 8.77754 0.000577 -0.001549 0.000577 +P 8.77754 8.77754 2.92262 0.000577 0.000577 -0.001549 +P 2.91994 11.69968 11.69968 -0.001287 0.000712 0.000712 +P 11.69968 2.91994 11.69968 0.000712 -0.001287 0.000712 +P 11.69968 11.69968 2.91994 0.000712 0.000712 -0.001287 +P 2.92467 11.70175 5.8536 0.00036 -0.000363 0.000297 +P 11.70175 2.92467 5.8536 -0.000363 0.00036 0.000297 +P 2.92467 5.8536 11.70175 0.00036 0.000297 -0.000363 +P 11.70175 5.8536 2.92467 -0.000363 0.000297 0.00036 +P 5.8536 2.92467 11.70175 0.000297 0.00036 -0.000363 +P 5.8536 11.70175 2.92467 0.000297 -0.000363 0.00036 +P 2.92656 5.85648 5.85648 -0.005063 -0.000909 -0.000909 +P 5.85648 2.92656 5.85648 -0.000909 -0.005063 -0.000909 +P 5.85648 5.85648 2.92656 -0.000909 -0.000909 -0.005063 +P 2.92119 2.92119 8.77888 -0.000223 -0.000223 0.001334 +P 2.92119 8.77888 2.92119 -0.000223 0.001334 -0.000223 +P 8.77888 2.92119 2.92119 0.001334 -0.000223 -0.000223 +P 2.92477 2.92477 2.92477 -0.000936 -0.000936 -0.000936 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90441263 stress="-15.58882 -0.17365 -0.17365 -0.17365 -15.58882 -0.17365 -0.17365 -0.17365 -15.58882" pbc="T T T" +In 10.07502 10.07502 10.07502 0.003627 0.003627 0.003627 +In 10.1232 7.44473 7.44473 -0.005333 0.000319 0.000319 +In 7.44473 10.1232 7.44473 0.000319 -0.005333 0.000319 +In 7.44473 7.44473 10.1232 0.000319 0.000319 -0.005333 +In 1.45259 10.24315 7.31606 0.002476 -0.001027 8.3e-5 +In 1.45259 7.31606 10.24315 0.002476 8.3e-5 -0.001027 +In 10.24315 1.45259 7.31606 -0.001027 0.002476 8.3e-5 +In 10.24315 7.31606 1.45259 -0.001027 8.3e-5 0.002476 +In 7.31606 1.45259 10.24315 8.3e-5 0.002476 -0.001027 +In 7.31606 10.24315 1.45259 8.3e-5 -0.001027 0.002476 +In 10.23984 10.23984 4.39232 0.001648 0.001648 -0.003284 +In 10.23984 4.39232 10.23984 0.001648 -0.003284 0.001648 +In 4.39232 10.23984 10.23984 -0.003284 0.001648 0.001648 +In 7.31781 7.31781 4.39713 0.00062 0.00062 -0.002647 +In 7.31781 4.39713 7.31781 0.00062 -0.002647 0.00062 +In 4.39713 7.31781 7.31781 -0.002647 0.00062 0.00062 +In 1.43575 1.43575 10.23501 0.000812 0.000812 0.00165 +In 1.43575 10.23501 1.43575 0.000812 0.00165 0.000812 +In 10.23501 1.43575 1.43575 0.00165 0.000812 0.000812 +In 1.44594 7.31532 4.40303 0.000399 -0.000727 0.001834 +In 1.44594 4.40303 7.31532 0.000399 0.001834 -0.000727 +In 7.31532 1.44594 4.40303 -0.000727 0.000399 0.001834 +In 4.40303 1.44594 7.31532 0.001834 0.000399 -0.000727 +In 7.31532 4.40303 1.44594 -0.000727 0.001834 0.000399 +In 4.40303 7.31532 1.44594 0.001834 -0.000727 0.000399 +In 10.23856 4.40364 4.40364 -0.00142 -0.001184 -0.001184 +In 4.40364 10.23856 4.40364 -0.001184 -0.00142 -0.001184 +In 4.40364 4.40364 10.23856 -0.001184 -0.001184 -0.00142 +In 1.45934 1.45934 4.38478 -0.002926 -0.002926 0.004981 +In 1.45934 4.38478 1.45934 -0.002926 0.004981 -0.002926 +In 4.38478 1.45934 1.45934 0.004981 -0.002926 -0.002926 +In 4.38855 4.38855 4.38855 0.000774 0.000774 0.000774 +P 11.6528 11.6528 8.78481 0.003282 0.003282 -4.0e-5 +P 11.6528 8.78481 11.6528 0.003282 -4.0e-5 0.003282 +P 8.78481 11.6528 11.6528 -4.0e-5 0.003282 0.003282 +P 11.66799 8.77511 5.88754 0.000321 -0.001376 0.002559 +P 11.66799 5.88754 8.77511 0.000321 0.002559 -0.001376 +P 8.77511 11.66799 5.88754 -0.001376 0.000321 0.002559 +P 8.77511 5.88754 11.66799 -0.001376 0.002559 0.000321 +P 5.88754 11.66799 8.77511 0.002559 0.000321 -0.001376 +P 5.88754 8.77511 11.66799 0.002559 -0.001376 0.000321 +P 8.7858 5.89389 5.89389 -0.002603 0.001051 0.001051 +P 5.89389 8.7858 5.89389 0.001051 -0.002603 0.001051 +P 5.89389 5.89389 8.7858 0.001051 0.001051 -0.002603 +P 2.92244 8.77788 8.77788 -0.001813 -0.00229 -0.00229 +P 8.77788 2.92244 8.77788 -0.00229 -0.001813 -0.00229 +P 8.77788 8.77788 2.92244 -0.00229 -0.00229 -0.001813 +P 2.91962 11.69983 11.69983 0.002718 -0.000666 -0.000666 +P 11.69983 2.91962 11.69983 -0.000666 0.002718 -0.000666 +P 11.69983 11.69983 2.91962 -0.000666 -0.000666 0.002718 +P 2.92473 11.70166 5.85358 -0.001484 0.000977 -0.000266 +P 11.70166 2.92473 5.85358 0.000977 -0.001484 -0.000266 +P 2.92473 5.85358 11.70166 -0.001484 -0.000266 0.000977 +P 11.70166 5.85358 2.92473 0.000977 -0.000266 -0.001484 +P 5.85358 2.92473 11.70166 -0.000266 -0.001484 0.000977 +P 5.85358 11.70166 2.92473 -0.000266 0.000977 -0.001484 +P 2.92638 5.85625 5.85625 -0.007629 -0.000498 -0.000498 +P 5.85625 2.92638 5.85625 -0.000498 -0.007629 -0.000498 +P 5.85625 5.85625 2.92638 -0.000498 -0.000498 -0.007629 +P 2.92101 2.92101 8.77906 0.000696 0.000696 0.001672 +P 2.92101 8.77906 2.92101 0.000696 0.001672 0.000696 +P 8.77906 2.92101 2.92101 0.001672 0.000696 0.000696 +P 2.92451 2.92451 2.92451 8.3e-5 8.3e-5 8.3e-5 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90447773 stress="-15.5831 -0.16357 -0.16357 -0.16357 -15.5831 -0.16357 -0.16357 -0.16357 -15.5831" pbc="T T T" +In 10.07639 10.07639 10.07639 0.002756 0.002756 0.002756 +In 10.12248 7.44478 7.44478 -0.004342 0.000394 0.000394 +In 7.44478 10.12248 7.44478 0.000394 -0.004342 0.000394 +In 7.44478 7.44478 10.12248 0.000394 0.000394 -0.004342 +In 1.45267 10.24332 7.31604 0.001366 -0.001452 0.000814 +In 1.45267 7.31604 10.24332 0.001366 0.000814 -0.001452 +In 10.24332 1.45267 7.31604 -0.001452 0.001366 0.000814 +In 10.24332 7.31604 1.45267 -0.001452 0.000814 0.001366 +In 7.31604 1.45267 10.24332 0.000814 0.001366 -0.001452 +In 7.31604 10.24332 1.45267 0.000814 -0.001452 0.001366 +In 10.2401 10.2401 4.392 -0.001217 -0.001217 7.3e-5 +In 10.2401 4.392 10.2401 -0.001217 7.3e-5 -0.001217 +In 4.392 10.2401 10.2401 7.3e-5 -0.001217 -0.001217 +In 7.31773 7.31773 4.39654 -0.001039 -0.001039 -0.002548 +In 7.31773 4.39654 7.31773 -0.001039 -0.002548 -0.001039 +In 4.39654 7.31773 7.31773 -0.002548 -0.001039 -0.001039 +In 1.43589 1.43589 10.23545 0.001721 0.001721 0.001152 +In 1.43589 10.23545 1.43589 0.001721 0.001152 0.001721 +In 10.23545 1.43589 1.43589 0.001152 0.001721 0.001721 +In 1.44577 7.31553 4.40295 -0.000704 0.000139 0.001042 +In 1.44577 4.40295 7.31553 -0.000704 0.001042 0.000139 +In 7.31553 1.44577 4.40295 0.000139 -0.000704 0.001042 +In 4.40295 1.44577 7.31553 0.001042 -0.000704 0.000139 +In 7.31553 4.40295 1.44577 0.000139 0.001042 -0.000704 +In 4.40295 7.31553 1.44577 0.001042 0.000139 -0.000704 +In 10.2385 4.40343 4.40343 -0.000878 0.001003 0.001003 +In 4.40343 10.2385 4.40343 0.001003 -0.000878 0.001003 +In 4.40343 4.40343 10.2385 0.001003 0.001003 -0.000878 +In 1.45903 1.45903 4.38518 0.000231 0.000231 0.00142 +In 1.45903 4.38518 1.45903 0.000231 0.00142 0.000231 +In 4.38518 1.45903 1.45903 0.00142 0.000231 0.000231 +In 4.38829 4.38829 4.38829 0.001605 0.001605 0.001605 +P 11.65342 11.65342 8.78512 0.00181 0.00181 -0.002899 +P 11.65342 8.78512 11.65342 0.00181 -0.002899 0.00181 +P 8.78512 11.65342 11.65342 -0.002899 0.00181 0.00181 +P 11.66797 8.77518 5.8878 -0.002082 -0.000945 0.001304 +P 11.66797 5.8878 8.77518 -0.002082 0.001304 -0.000945 +P 8.77518 11.66797 5.8878 -0.000945 -0.002082 0.001304 +P 8.77518 5.8878 11.66797 -0.000945 0.001304 -0.002082 +P 5.8878 11.66797 8.77518 0.001304 -0.002082 -0.000945 +P 5.8878 8.77518 11.66797 0.001304 -0.000945 -0.002082 +P 8.78547 5.89376 5.89376 -0.002074 -0.000436 -0.000436 +P 5.89376 8.78547 5.89376 -0.000436 -0.002074 -0.000436 +P 5.89376 5.89376 8.78547 -0.000436 -0.000436 -0.002074 +P 2.92208 8.77792 8.77792 0.000991 -0.001347 -0.001347 +P 8.77792 2.92208 8.77792 -0.001347 0.000991 -0.001347 +P 8.77792 8.77792 2.92208 -0.001347 -0.001347 0.000991 +P 2.91963 11.6999 11.6999 0.00236 8.9e-5 8.9e-5 +P 11.6999 2.91963 11.6999 8.9e-5 0.00236 8.9e-5 +P 11.6999 11.6999 2.91963 8.9e-5 8.9e-5 0.00236 +P 2.92461 11.7017 5.85353 0.000321 -0.000153 0.000729 +P 11.7017 2.92461 5.85353 -0.000153 0.000321 0.000729 +P 2.92461 5.85353 11.7017 0.000321 0.000729 -0.000153 +P 11.7017 5.85353 2.92461 -0.000153 0.000729 0.000321 +P 5.85353 2.92461 11.7017 0.000729 0.000321 -0.000153 +P 5.85353 11.7017 2.92461 0.000729 -0.000153 0.000321 +P 2.92535 5.85598 5.85598 0.000191 0.000165 0.000165 +P 5.85598 2.92535 5.85598 0.000165 0.000191 0.000165 +P 5.85598 5.85598 2.92535 0.000165 0.000165 0.000191 +P 2.92091 2.92091 8.77942 0.000688 0.000688 -0.001377 +P 2.92091 8.77942 2.92091 0.000688 -0.001377 0.000688 +P 8.77942 2.92091 2.92091 -0.001377 0.000688 0.000688 +P 2.92428 2.92428 2.92428 -0.001317 -0.001317 -0.001317 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90448562 stress="-15.57793 -0.15872 -0.15872 -0.15872 -15.57793 -0.15872 -0.15872 -0.15872 -15.57793" pbc="T T T" +In 10.07702 10.07702 10.07702 0.003031 0.003031 0.003031 +In 10.12215 7.44481 7.44481 -0.004543 0.000475 0.000475 +In 7.44481 10.12215 7.44481 0.000475 -0.004543 0.000475 +In 7.44481 7.44481 10.12215 0.000475 0.000475 -0.004543 +In 1.45271 10.2434 7.31603 0.00097 -0.001479 0.001097 +In 1.45271 7.31603 10.2434 0.00097 0.001097 -0.001479 +In 10.2434 1.45271 7.31603 -0.001479 0.00097 0.001097 +In 10.2434 7.31603 1.45271 -0.001479 0.001097 0.00097 +In 7.31603 1.45271 10.2434 0.001097 0.00097 -0.001479 +In 7.31603 10.2434 1.45271 0.001097 -0.001479 0.00097 +In 10.24022 10.24022 4.39186 -0.002274 -0.002274 0.00135 +In 10.24022 4.39186 10.24022 -0.002274 0.00135 -0.002274 +In 4.39186 10.24022 10.24022 0.00135 -0.002274 -0.002274 +In 7.3177 7.3177 4.39627 -0.00187 -0.00187 -0.003018 +In 7.3177 4.39627 7.3177 -0.00187 -0.003018 -0.00187 +In 4.39627 7.3177 7.3177 -0.003018 -0.00187 -0.00187 +In 1.43596 1.43596 10.23564 0.002254 0.002254 0.001293 +In 1.43596 10.23564 1.43596 0.002254 0.001293 0.002254 +In 10.23564 1.43596 1.43596 0.001293 0.002254 0.002254 +In 1.44569 7.31563 4.40291 -0.001349 0.000734 0.000639 +In 1.44569 4.40291 7.31563 -0.001349 0.000639 0.000734 +In 7.31563 1.44569 4.40291 0.000734 -0.001349 0.000639 +In 4.40291 1.44569 7.31563 0.000639 -0.001349 0.000734 +In 7.31563 4.40291 1.44569 0.000734 0.000639 -0.001349 +In 4.40291 7.31563 1.44569 0.000639 0.000734 -0.001349 +In 10.23848 4.40334 4.40334 -0.00071 0.001826 0.001826 +In 4.40334 10.23848 4.40334 0.001826 -0.00071 0.001826 +In 4.40334 4.40334 10.23848 0.001826 0.001826 -0.00071 +In 1.45889 1.45889 4.38536 0.001435 0.001435 0.000121 +In 1.45889 4.38536 1.45889 0.001435 0.000121 0.001435 +In 4.38536 1.45889 1.45889 0.000121 0.001435 0.001435 +In 4.38818 4.38818 4.38818 0.001747 0.001747 0.001747 +P 11.65371 11.65371 8.78525 0.001104 0.001104 -0.004112 +P 11.65371 8.78525 11.65371 0.001104 -0.004112 0.001104 +P 8.78525 11.65371 11.65371 -0.004112 0.001104 0.001104 +P 11.66797 8.77522 5.88792 -0.003112 -0.000719 0.00067 +P 11.66797 5.88792 8.77522 -0.003112 0.00067 -0.000719 +P 8.77522 11.66797 5.88792 -0.000719 -0.003112 0.00067 +P 8.77522 5.88792 11.66797 -0.000719 0.00067 -0.003112 +P 5.88792 11.66797 8.77522 0.00067 -0.003112 -0.000719 +P 5.88792 8.77522 11.66797 0.00067 -0.000719 -0.003112 +P 8.78533 5.8937 5.8937 -0.001813 -0.001123 -0.001123 +P 5.8937 8.78533 5.8937 -0.001123 -0.001813 -0.001123 +P 5.8937 5.8937 8.78533 -0.001123 -0.001123 -0.001813 +P 2.92191 8.77794 8.77794 0.002218 -0.000935 -0.000935 +P 8.77794 2.92191 8.77794 -0.000935 0.002218 -0.000935 +P 8.77794 8.77794 2.92191 -0.000935 -0.000935 0.002218 +P 2.91964 11.69993 11.69993 0.002237 0.000423 0.000423 +P 11.69993 2.91964 11.69993 0.000423 0.002237 0.000423 +P 11.69993 11.69993 2.91964 0.000423 0.000423 0.002237 +P 2.92456 11.70171 5.85351 0.001032 -0.00066 0.001201 +P 11.70171 2.92456 5.85351 -0.00066 0.001032 0.001201 +P 2.92456 5.85351 11.70171 0.001032 0.001201 -0.00066 +P 11.70171 5.85351 2.92456 -0.00066 0.001201 0.001032 +P 5.85351 2.92456 11.70171 0.001201 0.001032 -0.00066 +P 5.85351 11.70171 2.92456 0.001201 -0.00066 0.001032 +P 2.92489 5.85585 5.85585 0.003707 0.000501 0.000501 +P 5.85585 2.92489 5.85585 0.000501 0.003707 0.000501 +P 5.85585 5.85585 2.92489 0.000501 0.000501 0.003707 +P 2.92087 2.92087 8.77958 0.000701 0.000701 -0.002695 +P 2.92087 8.77958 2.92087 0.000701 -0.002695 0.000701 +P 8.77958 2.92087 2.92087 -0.002695 0.000701 0.000701 +P 2.92418 2.92418 2.92418 -0.001896 -0.001896 -0.001896 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87980805 stress="-16.77387 -0.48864 -0.48864 -0.48864 -16.77387 -0.48864 -0.48864 -0.48864 -16.77387" pbc="T T T" +In 10.04385 10.04385 10.04385 0.035004 0.035004 0.035004 +In 10.10269 7.47524 7.47524 0.02558 -0.03937 -0.03937 +In 7.47524 10.10269 7.47524 -0.03937 0.02558 -0.03937 +In 7.47524 7.47524 10.10269 -0.03937 -0.03937 0.02558 +In 1.45158 10.24734 7.31376 0.015896 -0.024335 0.013332 +In 1.45158 7.31376 10.24734 0.015896 0.013332 -0.024335 +In 10.24734 1.45158 7.31376 -0.024335 0.015896 0.013332 +In 10.24734 7.31376 1.45158 -0.024335 0.013332 0.015896 +In 7.31376 1.45158 10.24734 0.013332 0.015896 -0.024335 +In 7.31376 10.24734 1.45158 0.013332 -0.024335 0.015896 +In 10.24257 10.24257 4.39305 -0.03134 -0.03134 -0.020872 +In 10.24257 4.39305 10.24257 -0.03134 -0.020872 -0.03134 +In 4.39305 10.24257 10.24257 -0.020872 -0.03134 -0.03134 +In 7.31881 7.31881 4.39947 0.011513 0.011513 -0.017855 +In 7.31881 4.39947 7.31881 0.011513 -0.017855 0.011513 +In 4.39947 7.31881 7.31881 -0.017855 0.011513 0.011513 +In 1.41739 1.41739 10.23584 0.047142 0.047142 -0.027106 +In 1.41739 10.23584 1.41739 0.047142 -0.027106 0.047142 +In 10.23584 1.41739 1.41739 -0.027106 0.047142 0.047142 +In 1.43488 7.31919 4.41331 0.058927 0.027899 -0.056832 +In 1.43488 4.41331 7.31919 0.058927 -0.056832 0.027899 +In 7.31919 1.43488 4.41331 0.027899 0.058927 -0.056832 +In 4.41331 1.43488 7.31919 -0.056832 0.058927 0.027899 +In 7.31919 4.41331 1.43488 0.027899 -0.056832 0.058927 +In 4.41331 7.31919 1.43488 -0.056832 0.027899 0.058927 +In 10.23759 4.41596 4.41596 -0.065409 -0.088685 -0.088685 +In 4.41596 10.23759 4.41596 -0.088685 -0.065409 -0.088685 +In 4.41596 4.41596 10.23759 -0.088685 -0.088685 -0.065409 +In 1.46024 1.46024 4.38371 -0.012716 -0.012716 -0.011973 +In 1.46024 4.38371 1.46024 -0.012716 -0.011973 -0.012716 +In 4.38371 1.46024 1.46024 -0.011973 -0.012716 -0.012716 +In 4.38947 4.38947 4.38947 -0.004432 -0.004432 -0.004432 +P 11.63596 11.63596 8.78314 0.020344 0.020344 0.006242 +P 11.63596 8.78314 11.63596 0.020344 0.006242 0.020344 +P 8.78314 11.63596 11.63596 0.006242 0.020344 0.020344 +P 11.65699 8.77755 5.8999 0.017531 -0.003401 -0.023813 +P 11.65699 5.8999 8.77755 0.017531 -0.023813 -0.003401 +P 8.77755 11.65699 5.8999 -0.003401 0.017531 -0.023813 +P 8.77755 5.8999 11.65699 -0.003401 -0.023813 0.017531 +P 5.8999 11.65699 8.77755 -0.023813 0.017531 -0.003401 +P 5.8999 8.77755 11.65699 -0.023813 -0.003401 0.017531 +P 8.78737 5.91132 5.91132 0.00579 -0.037824 -0.037824 +P 5.91132 8.78737 5.91132 -0.037824 0.00579 -0.037824 +P 5.91132 5.91132 8.78737 -0.037824 -0.037824 0.00579 +P 2.91824 8.77831 8.77831 0.028008 0.006509 0.006509 +P 8.77831 2.91824 8.77831 0.006509 0.028008 0.006509 +P 8.77831 8.77831 2.91824 0.006509 0.006509 0.028008 +P 2.91587 11.6985 11.6985 0.018408 0.011356 0.011356 +P 11.6985 2.91587 11.6985 0.011356 0.018408 0.011356 +P 11.6985 11.6985 2.91587 0.011356 0.011356 0.018408 +P 2.92515 11.70402 5.85344 0.015042 -0.018961 -0.000711 +P 11.70402 2.92515 5.85344 -0.018961 0.015042 -0.000711 +P 2.92515 5.85344 11.70402 0.015042 -0.000711 -0.018961 +P 11.70402 5.85344 2.92515 -0.018961 -0.000711 0.015042 +P 5.85344 2.92515 11.70402 -0.000711 0.015042 -0.018961 +P 5.85344 11.70402 2.92515 -0.000711 -0.018961 0.015042 +P 2.92384 5.85838 5.85838 0.010316 -0.001863 -0.001863 +P 5.85838 2.92384 5.85838 -0.001863 0.010316 -0.001863 +P 5.85838 5.85838 2.92384 -0.001863 -0.001863 0.010316 +P 2.90831 2.90831 8.7822 0.090685 0.090685 0.006646 +P 2.90831 8.7822 2.90831 0.090685 0.006646 0.090685 +P 8.7822 2.90831 2.90831 0.006646 0.090685 0.090685 +P 2.92352 2.92352 2.92352 0.019007 0.019007 0.019007 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.88744473 stress="-16.74958 -0.11936 -0.11936 -0.11936 -16.74958 -0.11936 -0.11936 -0.11936 -16.74958" pbc="T T T" +In 10.04522 10.04522 10.04522 0.030286 0.030286 0.030286 +In 10.10381 7.47452 7.47452 0.019641 -0.050947 -0.050947 +In 7.47452 10.10381 7.47452 -0.050947 0.019641 -0.050947 +In 7.47452 7.47452 10.10381 -0.050947 -0.050947 0.019641 +In 1.45228 10.24629 7.31497 0.012131 -0.018963 -0.002536 +In 1.45228 7.31497 10.24629 0.012131 -0.002536 -0.018963 +In 10.24629 1.45228 7.31497 -0.018963 0.012131 -0.002536 +In 10.24629 7.31497 1.45228 -0.018963 -0.002536 0.012131 +In 7.31497 1.45228 10.24629 -0.002536 0.012131 -0.018963 +In 7.31497 10.24629 1.45228 -0.002536 -0.018963 0.012131 +In 10.23979 10.23979 4.39075 0.005785 0.005785 0.013454 +In 10.23979 4.39075 10.23979 0.005785 0.013454 0.005785 +In 4.39075 10.23979 10.23979 0.013454 0.005785 0.005785 +In 7.32033 7.32033 4.39655 -0.012495 -0.012495 0.030764 +In 7.32033 4.39655 7.32033 -0.012495 0.030764 -0.012495 +In 4.39655 7.32033 7.32033 0.030764 -0.012495 -0.012495 +In 1.4186 1.4186 10.23507 0.053495 0.053495 -0.028917 +In 1.4186 10.23507 1.4186 0.053495 -0.028917 0.053495 +In 10.23507 1.4186 1.4186 -0.028917 0.053495 0.053495 +In 1.43772 7.32227 4.40863 0.038827 -0.017523 0.002033 +In 1.43772 4.40863 7.32227 0.038827 0.002033 -0.017523 +In 7.32227 1.43772 4.40863 -0.017523 0.038827 0.002033 +In 4.40863 1.43772 7.32227 0.002033 0.038827 -0.017523 +In 7.32227 4.40863 1.43772 -0.017523 0.002033 0.038827 +In 4.40863 7.32227 1.43772 0.002033 -0.017523 0.038827 +In 10.2333 4.40931 4.40931 -0.014986 -0.00617 -0.00617 +In 4.40931 10.2333 4.40931 -0.00617 -0.014986 -0.00617 +In 4.40931 4.40931 10.2333 -0.00617 -0.00617 -0.014986 +In 1.45859 1.45859 4.38087 0.013873 0.013873 0.038989 +In 1.45859 4.38087 1.45859 0.013873 0.038989 0.013873 +In 4.38087 1.45859 1.45859 0.038989 0.013873 0.013873 +In 4.38795 4.38795 4.38795 0.024666 0.024666 0.024666 +P 11.63608 11.63608 8.78313 0.031538 0.031538 0.010658 +P 11.63608 8.78313 11.63608 0.031538 0.010658 0.031538 +P 8.78313 11.63608 11.63608 0.010658 0.031538 0.031538 +P 11.65708 8.77716 5.89947 0.027596 0.002362 -0.030992 +P 11.65708 5.89947 8.77716 0.027596 -0.030992 0.002362 +P 8.77716 11.65708 5.89947 0.002362 0.027596 -0.030992 +P 8.77716 5.89947 11.65708 0.002362 -0.030992 0.027596 +P 5.89947 11.65708 8.77716 -0.030992 0.027596 0.002362 +P 5.89947 8.77716 11.65708 -0.030992 0.002362 0.027596 +P 8.78729 5.91037 5.91037 0.011161 -0.043333 -0.043333 +P 5.91037 8.78729 5.91037 -0.043333 0.011161 -0.043333 +P 5.91037 5.91037 8.78729 -0.043333 -0.043333 0.011161 +P 2.92162 8.77866 8.77866 -0.024344 0.00307 0.00307 +P 8.77866 2.92162 8.77866 0.00307 -0.024344 0.00307 +P 8.77866 8.77866 2.92162 0.00307 0.00307 -0.024344 +P 2.91749 11.70069 11.70069 -0.003785 -0.027163 -0.027163 +P 11.70069 2.91749 11.70069 -0.027163 -0.003785 -0.027163 +P 11.70069 11.70069 2.91749 -0.027163 -0.027163 -0.003785 +P 2.92669 11.70282 5.85388 -0.006316 -0.007351 -0.01015 +P 11.70282 2.92669 5.85388 -0.007351 -0.006316 -0.01015 +P 2.92669 5.85388 11.70282 -0.006316 -0.01015 -0.007351 +P 11.70282 5.85388 2.92669 -0.007351 -0.01015 -0.006316 +P 5.85388 2.92669 11.70282 -0.01015 -0.006316 -0.007351 +P 5.85388 11.70282 2.92669 -0.01015 -0.007351 -0.006316 +P 2.92618 5.85836 5.85836 -0.030449 -0.002691 -0.002691 +P 5.85836 2.92618 5.85836 -0.002691 -0.030449 -0.002691 +P 5.85836 5.85836 2.92618 -0.002691 -0.002691 -0.030449 +P 2.91533 2.91533 8.78154 0.003269 0.003269 0.019967 +P 2.91533 8.78154 2.91533 0.003269 0.019967 0.003269 +P 8.78154 2.91533 2.91533 0.019967 0.003269 0.003269 +P 2.92558 2.92558 2.92558 -0.0118 -0.0118 -0.0118 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89219926 stress="-16.65621 -0.17511 -0.17511 -0.17511 -16.65621 -0.17511 -0.17511 -0.17511 -16.65621" pbc="T T T" +In 10.04709 10.04709 10.04709 0.034973 0.034973 0.034973 +In 10.10506 7.47161 7.47161 0.026761 -0.047168 -0.047168 +In 7.47161 10.10506 7.47161 -0.047168 0.026761 -0.047168 +In 7.47161 7.47161 10.10506 -0.047168 -0.047168 0.026761 +In 1.45306 10.24508 7.31502 0.000597 -0.004504 -0.001331 +In 1.45306 7.31502 10.24508 0.000597 -0.001331 -0.004504 +In 10.24508 1.45306 7.31502 -0.004504 0.000597 -0.001331 +In 10.24508 7.31502 1.45306 -0.004504 -0.001331 0.000597 +In 7.31502 1.45306 10.24508 -0.001331 0.000597 -0.004504 +In 7.31502 10.24508 1.45306 -0.001331 -0.004504 0.000597 +In 10.23967 10.23967 4.39113 0.005367 0.005367 0.009062 +In 10.23967 4.39113 10.23967 0.005367 0.009062 0.005367 +In 4.39113 10.23967 10.23967 0.009062 0.005367 0.005367 +In 7.31988 7.31988 4.39778 -0.007592 -0.007592 0.012785 +In 7.31988 4.39778 7.31988 -0.007592 0.012785 -0.007592 +In 4.39778 7.31988 7.31988 0.012785 -0.007592 -0.007592 +In 1.42171 1.42171 10.23337 0.033957 0.033957 -0.007534 +In 1.42171 10.23337 1.42171 0.033957 -0.007534 0.033957 +In 10.23337 1.42171 1.42171 -0.007534 0.033957 0.033957 +In 1.44029 7.3218 4.40801 0.014994 -0.017798 -0.003215 +In 1.44029 4.40801 7.3218 0.014994 -0.003215 -0.017798 +In 7.3218 1.44029 4.40801 -0.017798 0.014994 -0.003215 +In 4.40801 1.44029 7.3218 -0.003215 0.014994 -0.017798 +In 7.3218 4.40801 1.44029 -0.017798 -0.003215 0.014994 +In 4.40801 7.3218 1.44029 -0.003215 -0.017798 0.014994 +In 10.23181 4.40793 4.40793 0.012081 0.001855 0.001855 +In 4.40793 10.23181 4.40793 0.001855 0.012081 0.001855 +In 4.40793 4.40793 10.23181 0.001855 0.001855 0.012081 +In 1.45909 1.45909 4.38256 0.002274 0.002274 0.020112 +In 1.45909 4.38256 1.45909 0.002274 0.020112 0.002274 +In 4.38256 1.45909 1.45909 0.020112 0.002274 0.002274 +In 4.38906 4.38906 4.38906 0.011985 0.011985 0.011985 +P 11.63783 11.63783 8.78371 0.028382 0.028382 -0.001068 +P 11.63783 8.78371 11.63783 0.028382 -0.001068 0.028382 +P 8.78371 11.63783 11.63783 -0.001068 0.028382 0.028382 +P 11.6586 8.77723 5.8977 0.021974 -0.005212 -0.023821 +P 11.6586 5.8977 8.77723 0.021974 -0.023821 -0.005212 +P 8.77723 11.6586 5.8977 -0.005212 0.021974 -0.023821 +P 8.77723 5.8977 11.6586 -0.005212 -0.023821 0.021974 +P 5.8977 11.6586 8.77723 -0.023821 0.021974 -0.005212 +P 5.8977 8.77723 11.6586 -0.023821 -0.005212 0.021974 +P 8.78789 5.90784 5.90784 0.002538 -0.031747 -0.031747 +P 5.90784 8.78789 5.90784 -0.031747 0.002538 -0.031747 +P 5.90784 5.90784 8.78789 -0.031747 -0.031747 0.002538 +P 2.92082 8.77889 8.77889 -0.003003 -0.005289 -0.005289 +P 8.77889 2.92082 8.77889 -0.005289 -0.003003 -0.005289 +P 8.77889 8.77889 2.92082 -0.005289 -0.005289 -0.003003 +P 2.91754 11.69955 11.69955 -0.000788 -0.010845 -0.010845 +P 11.69955 2.91754 11.69955 -0.010845 -0.000788 -0.010845 +P 11.69955 11.69955 2.91754 -0.010845 -0.010845 -0.000788 +P 2.92659 11.70223 5.85339 0.001817 -0.003972 -0.001085 +P 11.70223 2.92659 5.85339 -0.003972 0.001817 -0.001085 +P 2.92659 5.85339 11.70223 0.001817 -0.001085 -0.003972 +P 11.70223 5.85339 2.92659 -0.003972 -0.001085 0.001817 +P 5.85339 2.92659 11.70223 -0.001085 0.001817 -0.003972 +P 5.85339 11.70223 2.92659 -0.001085 -0.003972 0.001817 +P 2.92488 5.85821 5.85821 -0.006371 4.4e-5 4.4e-5 +P 5.85821 2.92488 5.85821 4.4e-5 -0.006371 4.4e-5 +P 5.85821 5.85821 2.92488 4.4e-5 4.4e-5 -0.006371 +P 2.9166 2.9166 8.78253 -0.000797 -0.000797 -0.002163 +P 2.9166 8.78253 2.9166 -0.000797 -0.002163 -0.000797 +P 8.78253 2.9166 2.9166 -0.002163 -0.000797 -0.000797 +P 2.92526 2.92526 2.92526 -0.003137 -0.003137 -0.003137 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89514758 stress="-16.50072 -0.26172 -0.26172 -0.26172 -16.50072 -0.26172 -0.26172 -0.26172 -16.50072" pbc="T T T" +In 10.05012 10.05012 10.05012 0.042669 0.042669 0.042669 +In 10.10709 7.46691 7.46691 0.038423 -0.041435 -0.041435 +In 7.46691 10.10709 7.46691 -0.041435 0.038423 -0.041435 +In 7.46691 7.46691 10.10709 -0.041435 -0.041435 0.038423 +In 1.45431 10.24313 7.3151 -0.018127 0.019042 0.000373 +In 1.45431 7.3151 10.24313 -0.018127 0.000373 0.019042 +In 10.24313 1.45431 7.3151 0.019042 -0.018127 0.000373 +In 10.24313 7.3151 1.45431 0.019042 0.000373 -0.018127 +In 7.3151 1.45431 10.24313 0.000373 -0.018127 0.019042 +In 7.3151 10.24313 1.45431 0.000373 0.019042 -0.018127 +In 10.23947 10.23947 4.39174 0.004747 0.004747 0.002124 +In 10.23947 4.39174 10.23947 0.004747 0.002124 0.004747 +In 4.39174 10.23947 10.23947 0.002124 0.004747 0.004747 +In 7.31916 7.31916 4.39976 0.000225 0.000225 -0.016008 +In 7.31916 4.39976 7.31916 0.000225 -0.016008 0.000225 +In 4.39976 7.31916 7.31916 -0.016008 0.000225 0.000225 +In 1.42676 1.42676 10.23061 0.001688 0.001688 0.027696 +In 1.42676 10.23061 1.42676 0.001688 0.027696 0.001688 +In 10.23061 1.42676 1.42676 0.027696 0.001688 0.001688 +In 1.44445 7.32102 4.407 -0.023899 -0.018139 -0.011506 +In 1.44445 4.407 7.32102 -0.023899 -0.011506 -0.018139 +In 7.32102 1.44445 4.407 -0.018139 -0.023899 -0.011506 +In 4.407 1.44445 7.32102 -0.011506 -0.023899 -0.018139 +In 7.32102 4.407 1.44445 -0.018139 -0.011506 -0.023899 +In 4.407 7.32102 1.44445 -0.011506 -0.018139 -0.023899 +In 10.22939 4.4057 4.4057 0.05663 0.015409 0.015409 +In 4.4057 10.22939 4.4057 0.015409 0.05663 0.015409 +In 4.4057 4.4057 10.22939 0.015409 0.015409 0.05663 +In 1.4599 1.4599 4.3853 -0.016206 -0.016206 -0.010212 +In 1.4599 4.3853 1.4599 -0.016206 -0.010212 -0.016206 +In 4.3853 1.4599 1.4599 -0.010212 -0.016206 -0.016206 +In 4.39086 4.39086 4.39086 -0.008167 -0.008167 -0.008167 +P 11.64066 11.64066 8.78466 0.023238 0.023238 -0.019917 +P 11.64066 8.78466 11.64066 0.023238 -0.019917 0.023238 +P 8.78466 11.64066 11.64066 -0.019917 0.023238 0.023238 +P 11.66107 8.77734 5.89484 0.012921 -0.017478 -0.012268 +P 11.66107 5.89484 8.77734 0.012921 -0.012268 -0.017478 +P 8.77734 11.66107 5.89484 -0.017478 0.012921 -0.012268 +P 8.77734 5.89484 11.66107 -0.017478 -0.012268 0.012921 +P 5.89484 11.66107 8.77734 -0.012268 0.012921 -0.017478 +P 5.89484 8.77734 11.66107 -0.012268 -0.017478 0.012921 +P 8.78886 5.90375 5.90375 -0.011648 -0.012822 -0.012822 +P 5.90375 8.78886 5.90375 -0.012822 -0.011648 -0.012822 +P 5.90375 5.90375 8.78886 -0.012822 -0.012822 -0.011648 +P 2.91952 8.77925 8.77925 0.031551 -0.018678 -0.018678 +P 8.77925 2.91952 8.77925 -0.018678 0.031551 -0.018678 +P 8.77925 8.77925 2.91952 -0.018678 -0.018678 0.031551 +P 2.91762 11.69769 11.69769 0.003794 0.015371 0.015371 +P 11.69769 2.91762 11.69769 0.015371 0.003794 0.015371 +P 11.69769 11.69769 2.91762 0.015371 0.015371 0.003794 +P 2.92642 11.70127 5.8526 0.014887 0.00146 0.013538 +P 11.70127 2.92642 5.8526 0.00146 0.014887 0.013538 +P 2.92642 5.8526 11.70127 0.014887 0.013538 0.00146 +P 11.70127 5.8526 2.92642 0.00146 0.013538 0.014887 +P 5.8526 2.92642 11.70127 0.013538 0.014887 0.00146 +P 5.8526 11.70127 2.92642 0.013538 0.00146 0.014887 +P 2.92278 5.85796 5.85796 0.032795 0.004438 0.004438 +P 5.85796 2.92278 5.85796 0.004438 0.032795 0.004438 +P 5.85796 5.85796 2.92278 0.004438 0.004438 0.032795 +P 2.91868 2.91868 8.78413 -0.007596 -0.007596 -0.038793 +P 2.91868 8.78413 2.91868 -0.007596 -0.038793 -0.007596 +P 8.78413 2.91868 2.91868 -0.038793 -0.007596 -0.007596 +P 2.92474 2.92474 2.92474 0.010698 0.010698 0.010698 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89912507 stress="-16.30257 -0.26609 -0.26609 -0.26609 -16.30257 -0.26609 -0.26609 -0.26609 -16.30257" pbc="T T T" +In 10.05446 10.05446 10.05446 0.039 0.039 0.039 +In 10.11064 7.4618 7.4618 0.031813 -0.03406 -0.03406 +In 7.4618 10.11064 7.4618 -0.03406 0.031813 -0.03406 +In 7.4618 7.4618 10.11064 -0.03406 -0.03406 0.031813 +In 1.45376 10.24338 7.31517 -0.007821 0.007436 -0.000264 +In 1.45376 7.31517 10.24338 -0.007821 -0.000264 0.007436 +In 10.24338 1.45376 7.31517 0.007436 -0.007821 -0.000264 +In 10.24338 7.31517 1.45376 0.007436 -0.000264 -0.007821 +In 7.31517 1.45376 10.24338 -0.000264 -0.007821 0.007436 +In 7.31517 10.24338 1.45376 -0.000264 0.007436 -0.007821 +In 10.23969 10.23969 4.39219 -0.0008 -0.0008 -0.001114 +In 10.23969 4.39219 10.23969 -0.0008 -0.001114 -0.0008 +In 4.39219 10.23969 10.23969 -0.001114 -0.0008 -0.0008 +In 7.31881 7.31881 4.39973 0.000228 0.000228 -0.012676 +In 7.31881 4.39973 7.31881 0.000228 -0.012676 0.000228 +In 4.39973 7.31881 7.31881 -0.012676 0.000228 0.000228 +In 1.42945 1.42945 10.23101 -0.003268 -0.003268 0.024074 +In 1.42945 10.23101 1.42945 -0.003268 0.024074 -0.003268 +In 10.23101 1.42945 1.42945 0.024074 -0.003268 -0.003268 +In 1.44501 7.31944 4.40573 -0.015987 -0.01442 -0.003932 +In 1.44501 4.40573 7.31944 -0.015987 -0.003932 -0.01442 +In 7.31944 1.44501 4.40573 -0.01442 -0.015987 -0.003932 +In 4.40573 1.44501 7.31944 -0.003932 -0.015987 -0.01442 +In 7.31944 4.40573 1.44501 -0.01442 -0.003932 -0.015987 +In 4.40573 7.31944 1.44501 -0.003932 -0.01442 -0.015987 +In 10.23187 4.40557 4.40557 0.037295 0.005973 0.005973 +In 4.40557 10.23187 4.40557 0.005973 0.037295 0.005973 +In 4.40557 4.40557 10.23187 0.005973 0.005973 0.037295 +In 1.45925 1.45925 4.38603 -0.007638 -0.007638 -0.011779 +In 1.45925 4.38603 1.45925 -0.007638 -0.011779 -0.007638 +In 4.38603 1.45925 1.45925 -0.011779 -0.007638 -0.007638 +In 4.39124 4.39124 4.39124 -0.010617 -0.010617 -0.010617 +P 11.64362 11.64362 8.78383 0.015663 0.015663 -0.005435 +P 11.64362 8.78383 11.64362 0.015663 -0.005435 0.015663 +P 8.78383 11.64362 11.64362 -0.005435 0.015663 0.015663 +P 11.66318 8.77625 5.89258 0.006888 -0.00914 -0.004245 +P 11.66318 5.89258 8.77625 0.006888 -0.004245 -0.00914 +P 8.77625 11.66318 5.89258 -0.00914 0.006888 -0.004245 +P 8.77625 5.89258 11.66318 -0.00914 -0.004245 0.006888 +P 5.89258 11.66318 8.77625 -0.004245 0.006888 -0.00914 +P 5.89258 8.77625 11.66318 -0.004245 -0.00914 0.006888 +P 8.7886 5.90083 5.90083 -0.014513 -0.002144 -0.002144 +P 5.90083 8.7886 5.90083 -0.002144 -0.014513 -0.002144 +P 5.90083 5.90083 8.7886 -0.002144 -0.002144 -0.014513 +P 2.92093 8.77821 8.77821 0.016688 -0.007526 -0.007526 +P 8.77821 2.92093 8.77821 -0.007526 0.016688 -0.007526 +P 8.77821 8.77821 2.92093 -0.007526 -0.007526 0.016688 +P 2.91791 11.69775 11.69775 0.003952 0.015203 0.015203 +P 11.69775 2.91791 11.69775 0.015203 0.003952 0.015203 +P 11.69775 11.69775 2.91791 0.015203 0.015203 0.003952 +P 2.92731 11.70088 5.85308 -0.002041 0.005407 0.008451 +P 11.70088 2.92731 5.85308 0.005407 -0.002041 0.008451 +P 2.92731 5.85308 11.70088 -0.002041 0.008451 0.005407 +P 11.70088 5.85308 2.92731 0.005407 0.008451 -0.002041 +P 5.85308 2.92731 11.70088 0.008451 -0.002041 0.005407 +P 5.85308 11.70088 2.92731 0.008451 0.005407 -0.002041 +P 2.92385 5.85813 5.85813 0.022306 8.4e-5 8.4e-5 +P 5.85813 2.92385 5.85813 8.4e-5 0.022306 8.4e-5 +P 5.85813 5.85813 2.92385 8.4e-5 8.4e-5 0.022306 +P 2.91924 2.91924 8.78241 -0.001595 -0.001595 -0.024944 +P 2.91924 8.78241 2.91924 -0.001595 -0.024944 -0.001595 +P 8.78241 2.91924 2.91924 -0.024944 -0.001595 -0.001595 +P 2.92517 2.92517 2.92517 0.005041 0.005041 0.005041 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90205775 stress="-15.92826 -0.27429 -0.27429 -0.27429 -15.92826 -0.27429 -0.27429 -0.27429 -15.92826" pbc="T T T" +In 10.06265 10.06265 10.06265 0.031822 0.031822 0.031822 +In 10.11733 7.45215 7.45215 0.019381 -0.02003 -0.02003 +In 7.45215 10.11733 7.45215 -0.02003 0.019381 -0.02003 +In 7.45215 7.45215 10.11733 -0.02003 -0.02003 0.019381 +In 1.45273 10.24386 7.31529 0.011412 -0.014472 -0.001546 +In 1.45273 7.31529 10.24386 0.011412 -0.001546 -0.014472 +In 10.24386 1.45273 7.31529 -0.014472 0.011412 -0.001546 +In 10.24386 7.31529 1.45273 -0.014472 -0.001546 0.011412 +In 7.31529 1.45273 10.24386 -0.001546 0.011412 -0.014472 +In 7.31529 10.24386 1.45273 -0.001546 -0.014472 0.011412 +In 10.24009 10.24009 4.39304 -0.011326 -0.011326 -0.007095 +In 10.24009 4.39304 10.24009 -0.011326 -0.007095 -0.011326 +In 4.39304 10.24009 10.24009 -0.007095 -0.011326 -0.011326 +In 7.31814 7.31814 4.39966 0.000233 0.000233 -0.00619 +In 7.31814 4.39966 7.31814 0.000233 -0.00619 0.000233 +In 4.39966 7.31814 7.31814 -0.00619 0.000233 0.000233 +In 1.43452 1.43452 10.23178 -0.012812 -0.012812 0.0175 +In 1.43452 10.23178 1.43452 -0.012812 0.0175 -0.012812 +In 10.23178 1.43452 1.43452 0.0175 -0.012812 -0.012812 +In 1.44607 7.31646 4.40333 -0.000949 -0.007243 0.010529 +In 1.44607 4.40333 7.31646 -0.000949 0.010529 -0.007243 +In 7.31646 1.44607 4.40333 -0.007243 -0.000949 0.010529 +In 4.40333 1.44607 7.31646 0.010529 -0.000949 -0.007243 +In 7.31646 4.40333 1.44607 -0.007243 0.010529 -0.000949 +In 4.40333 7.31646 1.44607 0.010529 -0.007243 -0.000949 +In 10.23654 4.40532 4.40532 0.000734 -0.011738 -0.011738 +In 4.40532 10.23654 4.40532 -0.011738 0.000734 -0.011738 +In 4.40532 4.40532 10.23654 -0.011738 -0.011738 0.000734 +In 1.45803 1.45803 4.3874 0.008436 0.008436 -0.01463 +In 1.45803 4.3874 1.45803 0.008436 -0.01463 0.008436 +In 4.3874 1.45803 1.45803 -0.01463 0.008436 0.008436 +In 4.39197 4.39197 4.39197 -0.01528 -0.01528 -0.01528 +P 11.64921 11.64921 8.78228 0.001531 0.001531 0.021903 +P 11.64921 8.78228 11.64921 0.001531 0.021903 0.001531 +P 8.78228 11.64921 11.64921 0.021903 0.001531 0.001531 +P 11.66715 8.7742 5.88832 -0.004559 0.006666 0.010958 +P 11.66715 5.88832 8.7742 -0.004559 0.010958 0.006666 +P 8.7742 11.66715 5.88832 0.006666 -0.004559 0.010958 +P 8.7742 5.88832 11.66715 0.006666 0.010958 -0.004559 +P 5.88832 11.66715 8.7742 0.010958 -0.004559 0.006666 +P 5.88832 8.7742 11.66715 0.010958 0.006666 -0.004559 +P 8.78809 5.89531 5.89531 -0.020057 0.018017 0.018017 +P 5.89531 8.78809 5.89531 0.018017 -0.020057 0.018017 +P 5.89531 5.89531 8.78809 0.018017 0.018017 -0.020057 +P 2.92357 8.77626 8.77626 -0.011414 0.013653 0.013653 +P 8.77626 2.92357 8.77626 0.013653 -0.011414 0.013653 +P 8.77626 8.77626 2.92357 0.013653 0.013653 -0.011414 +P 2.91845 11.69787 11.69787 0.00414 0.014872 0.014872 +P 11.69787 2.91845 11.69787 0.014872 0.00414 0.014872 +P 11.69787 11.69787 2.91845 0.014872 0.014872 0.00414 +P 2.92898 11.70014 5.854 -0.034191 0.012739 -0.00109 +P 11.70014 2.92898 5.854 0.012739 -0.034191 -0.00109 +P 2.92898 5.854 11.70014 -0.034191 -0.00109 0.012739 +P 11.70014 5.854 2.92898 0.012739 -0.00109 -0.034191 +P 5.854 2.92898 11.70014 -0.00109 -0.034191 0.012739 +P 5.854 11.70014 2.92898 -0.00109 0.012739 -0.034191 +P 2.92587 5.85844 5.85844 0.002395 -0.008217 -0.008217 +P 5.85844 2.92587 5.85844 -0.008217 0.002395 -0.008217 +P 5.85844 5.85844 2.92587 -0.008217 -0.008217 0.002395 +P 2.92029 2.92029 8.77916 0.009709 0.009709 0.001208 +P 2.92029 8.77916 2.92029 0.009709 0.001208 0.009709 +P 8.77916 2.92029 2.92029 0.001208 0.009709 0.009709 +P 2.92599 2.92599 2.92599 -0.005581 -0.005581 -0.005581 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90386596 stress="-15.73 -0.17503 -0.17503 -0.17503 -15.73 -0.17503 -0.17503 -0.17503 -15.73" pbc="T T T" +In 10.06816 10.06816 10.06816 0.018888 0.018888 0.018888 +In 10.12123 7.44724 7.44724 0.006043 -0.004493 -0.004493 +In 7.44724 10.12123 7.44724 -0.004493 0.006043 -0.004493 +In 7.44724 7.44724 10.12123 -0.004493 -0.004493 0.006043 +In 1.45343 10.2427 7.31519 -0.002269 -0.001164 0.006797 +In 1.45343 7.31519 10.2427 -0.002269 0.006797 -0.001164 +In 10.2427 1.45343 7.31519 -0.001164 -0.002269 0.006797 +In 10.2427 7.31519 1.45343 -0.001164 0.006797 -0.002269 +In 7.31519 1.45343 10.2427 0.006797 -0.002269 -0.001164 +In 7.31519 10.2427 1.45343 0.006797 -0.001164 -0.002269 +In 10.23919 10.23919 4.39267 0.003748 0.003748 -0.003877 +In 10.23919 4.39267 10.23919 0.003748 -0.003877 0.003748 +In 4.39267 10.23919 10.23919 -0.003877 0.003748 0.003748 +In 7.31794 7.31794 4.39908 0.002413 0.002413 -0.008134 +In 7.31794 4.39908 7.31794 0.002413 -0.008134 0.002413 +In 4.39908 7.31794 7.31794 -0.008134 0.002413 0.002413 +In 1.435 1.435 10.2336 -0.000644 -0.000644 0.003063 +In 1.435 10.2336 1.435 -0.000644 0.003063 -0.000644 +In 10.2336 1.435 1.435 0.003063 -0.000644 -0.000644 +In 1.44632 7.31485 4.40352 -8.5e-5 0.002572 0.003592 +In 1.44632 4.40352 7.31485 -8.5e-5 0.003592 0.002572 +In 7.31485 1.44632 4.40352 0.002572 -8.5e-5 0.003592 +In 4.40352 1.44632 7.31485 0.003592 -8.5e-5 0.002572 +In 7.31485 4.40352 1.44632 0.002572 0.003592 -8.5e-5 +In 4.40352 7.31485 1.44632 0.003592 0.002572 -8.5e-5 +In 10.23811 4.40418 4.40418 -0.004544 -0.001262 -0.001262 +In 4.40418 10.23811 4.40418 -0.001262 -0.004544 -0.001262 +In 4.40418 4.40418 10.23811 -0.001262 -0.001262 -0.004544 +In 1.4584 1.4584 4.38652 0.006979 0.006979 -0.009765 +In 1.4584 4.38652 1.4584 0.006979 -0.009765 0.006979 +In 4.38652 1.4584 1.4584 -0.009765 0.006979 0.006979 +In 4.39082 4.39082 4.39082 -0.009609 -0.009609 -0.009609 +P 11.65115 11.65115 8.78376 0.000299 0.000299 0.002115 +P 11.65115 8.78376 11.65115 0.000299 0.002115 0.000299 +P 8.78376 11.65115 11.65115 0.002115 0.000299 0.000299 +P 11.66802 8.77414 5.88793 -0.003826 0.004767 0.002067 +P 11.66802 5.88793 8.77414 -0.003826 0.002067 0.004767 +P 8.77414 11.66802 5.88793 0.004767 -0.003826 0.002067 +P 8.77414 5.88793 11.66802 0.004767 0.002067 -0.003826 +P 5.88793 11.66802 8.77414 0.002067 -0.003826 0.004767 +P 5.88793 8.77414 11.66802 0.002067 0.004767 -0.003826 +P 8.78612 5.89516 5.89516 0.000532 0.000497 0.000497 +P 5.89516 8.78612 5.89516 0.000497 0.000532 0.000497 +P 5.89516 5.89516 8.78612 0.000497 0.000497 0.000532 +P 2.92339 8.77686 8.77686 -0.006197 0.003008 0.003008 +P 8.77686 2.92339 8.77686 0.003008 -0.006197 0.003008 +P 8.77686 8.77686 2.92339 0.003008 0.003008 -0.006197 +P 2.919 11.69925 11.69925 0.008518 0.000254 0.000254 +P 11.69925 2.919 11.69925 0.000254 0.008518 0.000254 +P 11.69925 11.69925 2.919 0.000254 0.000254 0.008518 +P 2.92644 11.70105 5.85419 -0.012163 0.005466 -0.005076 +P 11.70105 2.92644 5.85419 0.005466 -0.012163 -0.005076 +P 2.92644 5.85419 11.70105 -0.012163 -0.005076 0.005466 +P 11.70105 5.85419 2.92644 0.005466 -0.005076 -0.012163 +P 5.85419 2.92644 11.70105 -0.005076 -0.012163 0.005466 +P 5.85419 11.70105 2.92644 -0.005076 0.005466 -0.012163 +P 2.92674 5.8578 5.8578 -0.002379 -0.006952 -0.006952 +P 5.8578 2.92674 5.8578 -0.006952 -0.002379 -0.006952 +P 5.8578 5.8578 2.92674 -0.006952 -0.006952 -0.002379 +P 2.92151 2.92151 8.77822 -0.0027 -0.0027 0.006837 +P 2.92151 8.77822 2.92151 -0.0027 0.006837 -0.0027 +P 8.77822 2.92151 2.92151 0.006837 -0.0027 -0.0027 +P 2.92575 2.92575 2.92575 -0.005137 -0.005137 -0.005137 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90398295 stress="-15.66526 -0.1402 -0.1402 -0.1402 -15.66526 -0.1402 -0.1402 -0.1402 -15.66526" pbc="T T T" +In 10.07003 10.07003 10.07003 0.014634 0.014634 0.014634 +In 10.12256 7.44557 7.44557 0.001692 0.000497 0.000497 +In 7.44557 10.12256 7.44557 0.000497 0.001692 0.000497 +In 7.44557 7.44557 10.12256 0.000497 0.000497 0.001692 +In 1.45367 10.24231 7.31516 -0.006809 0.003269 0.009627 +In 1.45367 7.31516 10.24231 -0.006809 0.009627 0.003269 +In 10.24231 1.45367 7.31516 0.003269 -0.006809 0.009627 +In 10.24231 7.31516 1.45367 0.003269 0.009627 -0.006809 +In 7.31516 1.45367 10.24231 0.009627 -0.006809 0.003269 +In 7.31516 10.24231 1.45367 0.009627 0.003269 -0.006809 +In 10.23889 10.23889 4.39255 0.008817 0.008817 -0.002785 +In 10.23889 4.39255 10.23889 0.008817 -0.002785 0.008817 +In 4.39255 10.23889 10.23889 -0.002785 0.008817 0.008817 +In 7.31788 7.31788 4.39888 0.00313 0.00313 -0.008854 +In 7.31788 4.39888 7.31788 0.00313 -0.008854 0.00313 +In 4.39888 7.31788 7.31788 -0.008854 0.00313 0.00313 +In 1.43516 1.43516 10.23423 0.003567 0.003567 -0.001671 +In 1.43516 10.23423 1.43516 0.003567 -0.001671 0.003567 +In 10.23423 1.43516 1.43516 -0.001671 0.003567 0.003567 +In 1.44641 7.3143 4.40358 0.000276 0.005763 0.001239 +In 1.44641 4.40358 7.3143 0.000276 0.001239 0.005763 +In 7.3143 1.44641 4.40358 0.005763 0.000276 0.001239 +In 4.40358 1.44641 7.3143 0.001239 0.000276 0.005763 +In 7.3143 4.40358 1.44641 0.005763 0.001239 0.000276 +In 4.40358 7.3143 1.44641 0.001239 0.005763 0.000276 +In 10.23864 4.40379 4.40379 -0.006166 0.002174 0.002174 +In 4.40379 10.23864 4.40379 0.002174 -0.006166 0.002174 +In 4.40379 4.40379 10.23864 0.002174 0.002174 -0.006166 +In 1.45852 1.45852 4.38622 0.006584 0.006584 -0.008258 +In 1.45852 4.38622 1.45852 0.006584 -0.008258 0.006584 +In 4.38622 1.45852 1.45852 -0.008258 0.006584 0.006584 +In 4.39043 4.39043 4.39043 -0.007773 -0.007773 -0.007773 +P 11.65181 11.65181 8.78426 -8.6e-5 -8.6e-5 -0.004694 +P 11.65181 8.78426 11.65181 -8.6e-5 -0.004694 -8.6e-5 +P 8.78426 11.65181 11.65181 -0.004694 -8.6e-5 -8.6e-5 +P 11.66831 8.77412 5.8878 -0.003556 0.00419 -0.000968 +P 11.66831 5.8878 8.77412 -0.003556 -0.000968 0.00419 +P 8.77412 11.66831 5.8878 0.00419 -0.003556 -0.000968 +P 8.77412 5.8878 11.66831 0.00419 -0.000968 -0.003556 +P 5.8878 11.66831 8.77412 -0.000968 -0.003556 0.00419 +P 5.8878 8.77412 11.66831 -0.000968 0.00419 -0.003556 +P 8.78545 5.89511 5.89511 0.00752 -0.005454 -0.005454 +P 5.89511 8.78545 5.89511 -0.005454 0.00752 -0.005454 +P 5.89511 5.89511 8.78545 -0.005454 -0.005454 0.00752 +P 2.92333 8.77707 8.77707 -0.00441 -0.000601 -0.000601 +P 8.77707 2.92333 8.77707 -0.000601 -0.00441 -0.000601 +P 8.77707 8.77707 2.92333 -0.000601 -0.000601 -0.00441 +P 2.91918 11.69972 11.69972 0.010026 -0.004767 -0.004767 +P 11.69972 2.91918 11.69972 -0.004767 0.010026 -0.004767 +P 11.69972 11.69972 2.91918 -0.004767 -0.004767 0.010026 +P 2.92557 11.70136 5.85426 -0.004643 0.003002 -0.006386 +P 11.70136 2.92557 5.85426 0.003002 -0.004643 -0.006386 +P 2.92557 5.85426 11.70136 -0.004643 -0.006386 0.003002 +P 11.70136 5.85426 2.92557 0.003002 -0.006386 -0.004643 +P 5.85426 2.92557 11.70136 -0.006386 -0.004643 0.003002 +P 5.85426 11.70136 2.92557 -0.006386 0.003002 -0.004643 +P 2.92703 5.85758 5.85758 -0.003978 -0.006496 -0.006496 +P 5.85758 2.92703 5.85758 -0.006496 -0.003978 -0.006496 +P 5.85758 5.85758 2.92703 -0.006496 -0.006496 -0.003978 +P 2.92192 2.92192 8.7779 -0.006894 -0.006894 0.008739 +P 2.92192 8.7779 2.92192 -0.006894 0.008739 -0.006894 +P 8.7779 2.92192 2.92192 0.008739 -0.006894 -0.006894 +P 2.92567 2.92567 2.92567 -0.004971 -0.004971 -0.004971 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.73601434 stress="-19.84713 0.45483 -0.97796 0.45483 -19.84713 -0.97796 -0.97796 -0.97796 -14.48" pbc="T T T" +In 9.96775 9.96775 10.23021 0.061787 0.061787 0.010717 +In 9.96775 7.59353 7.33107 0.055183 -0.042457 -0.016394 +In 7.59353 9.96775 7.33107 -0.042457 0.055183 -0.016394 +In 7.59353 7.59353 10.23021 -0.028346 -0.028346 0.020668 +In 1.41809 10.24761 7.3374 0.051584 -0.013652 0.022481 +In 1.41809 7.31367 10.22387 0.05522 0.037864 -0.025314 +In 10.24761 1.41809 7.3374 -0.013652 0.051584 0.022481 +In 10.26863 7.29264 1.49974 -0.052365 0.066831 -0.006787 +In 7.31367 1.41809 10.22387 0.037864 0.05522 -0.025314 +In 7.29264 10.26863 1.49974 0.066831 -0.052365 -0.006787 +In 10.26863 10.26863 4.35402 -0.211372 -0.211372 0.169504 +In 10.24761 4.43567 10.22387 -0.027714 -0.232224 -0.022303 +In 4.43567 10.24761 10.22387 -0.232224 -0.027714 -0.022303 +In 7.29264 7.29264 4.35402 0.225442 0.225442 0.163578 +In 7.31367 4.43567 7.3374 0.042494 -0.234742 0.019348 +In 4.43567 7.31367 7.3374 -0.234742 0.042494 0.019348 +In 1.37796 1.37796 10.23703 0.085813 0.085813 -0.030061 +In 1.4399 10.24657 1.4471 0.064106 -0.020797 -0.021413 +In 10.24657 1.4399 1.4471 -0.020797 0.064106 -0.021413 +In 1.4399 7.3147 4.40666 0.154111 0.133632 0.034109 +In 1.37796 4.4758 7.32425 0.197007 -0.352901 0.159263 +In 7.3147 1.4399 4.40666 0.133632 0.154111 0.034109 +In 4.4758 1.37796 7.32425 -0.352901 0.197007 0.159263 +In 7.3147 4.41386 1.4471 -0.005578 -0.210644 -0.07013 +In 4.41386 7.3147 1.4471 -0.210644 -0.005578 -0.07013 +In 10.24657 4.41386 4.40666 -0.066758 -0.322862 0.089585 +In 4.41386 10.24657 4.40666 -0.322862 -0.066758 0.089585 +In 4.4758 4.4758 10.23703 -0.369511 -0.369511 -0.149971 +In 1.46517 1.46517 4.39539 0.050681 0.050681 0.00977 +In 1.46517 4.38859 1.45836 -0.004473 -0.118334 -0.091941 +In 4.38859 1.46517 1.45836 -0.118334 -0.004473 -0.091941 +In 4.38859 4.38859 4.39539 -0.071789 -0.071789 0.089467 +P 11.55235 11.55235 8.84447 0.001419 0.001419 0.006126 +P 11.67319 8.76069 11.70486 -0.012222 -0.019486 0.0171 +P 8.76069 11.67319 11.70486 -0.019486 -0.012222 0.0171 +P 11.67319 8.80058 5.85642 -0.006938 -0.004173 -0.014112 +P 11.55235 6.00892 8.71681 0.015847 -0.046636 0.006067 +P 8.80058 11.67319 5.85642 -0.004173 -0.006938 -0.014112 +P 8.80058 5.88809 11.70486 -0.005001 -0.024593 0.013982 +P 6.00892 11.55235 8.71681 -0.046636 0.015847 0.006067 +P 5.88809 8.80058 11.70486 -0.024593 -0.005001 0.013982 +P 8.76069 5.88809 5.85642 -0.007094 -0.020676 -0.009236 +P 5.88809 8.76069 5.85642 -0.020676 -0.007094 -0.009236 +P 6.00892 6.00892 8.84447 -0.061075 -0.061075 -0.005298 +P 2.90522 8.78064 8.78064 0.217215 -0.008027 0.000119 +P 8.78064 2.90522 8.78064 -0.008027 0.217215 0.000119 +P 8.78064 8.78064 2.92704 -0.006364 -0.006364 0.009139 +P 2.91403 11.69704 11.6977 0.188098 -0.051677 -0.063701 +P 11.69704 2.91403 11.6977 -0.051677 0.188098 -0.063701 +P 11.70432 11.70432 2.93027 0.218706 0.218706 -0.231897 +P 2.90384 11.70117 5.8747 0.161811 -0.104664 -0.024129 +P 11.70117 2.90384 5.8747 -0.104664 0.161811 -0.024129 +P 2.90384 5.8601 11.68657 0.161215 0.064732 0.011631 +P 0.0189 5.83486 2.95529 -0.024342 -0.000748 -0.114028 +P 5.8601 2.90384 11.68657 0.064732 0.161215 0.011631 +P 5.83486 0.0189 2.95529 -0.000748 -0.024342 -0.114028 +P 2.91403 5.86423 5.86357 0.217133 0.011997 0.107073 +P 5.86423 2.91403 5.86357 0.011997 0.217133 0.107073 +P 5.85695 5.85695 2.93027 -0.237053 -0.237053 -0.232838 +P 2.87848 2.87848 8.79757 0.383038 0.383038 -0.171072 +P 2.91448 8.77987 2.91282 0.113084 -0.009218 0.129149 +P 8.77987 2.91448 2.91282 -0.009218 0.113084 0.129149 +P 2.92751 2.92751 2.91767 0.000454 0.000454 0.081327 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90101542 stress="-18.2852 -0.01983 0.01441 -0.01983 -18.2852 0.01441 0.01441 0.01441 -14.27493" pbc="T T T" +In 10.00903 10.00903 10.23484 0.014475 0.014475 -0.004504 +In 10.01382 7.54241 7.32866 0.006656 -0.007575 0.000574 +In 7.54241 10.01382 7.32866 -0.007575 0.006656 0.000574 +In 7.54295 7.54295 10.23424 -0.001898 -0.001898 -0.002382 +In 1.42775 10.2438 7.34723 0.001098 0.00299 -0.003768 +In 1.42878 7.31249 10.2145 -0.002169 0.005629 0.008835 +In 10.2438 1.42775 7.34723 0.00299 0.001098 -0.003768 +In 10.262 7.29377 1.49852 0.0064 -0.000698 -0.004249 +In 7.31249 1.42878 10.2145 0.005629 -0.002169 0.008835 +In 7.29377 10.262 1.49852 -0.000698 0.0064 -0.004249 +In 10.26223 10.26223 4.35812 0.003395 0.003395 9.6e-5 +In 10.24392 4.4199 10.21515 -0.001378 0.000724 0.007491 +In 4.4199 10.24392 10.21515 0.000724 -0.001378 0.007491 +In 7.29493 7.29493 4.35717 -0.001181 -0.001181 0.004659 +In 7.31203 4.42153 7.34827 0.004532 -0.00371 -0.008739 +In 4.42153 7.31203 7.34827 -0.00371 0.004532 -0.008739 +In 1.4177 1.4177 10.22377 0.010555 0.010555 0.00649 +In 1.46719 10.24712 1.43666 -0.004192 -0.002596 0.004159 +In 10.24712 1.46719 1.43666 -0.002596 -0.004192 0.004159 +In 1.46822 7.30751 4.42009 -0.004659 0.006044 -0.00763 +In 1.41949 4.42927 7.33969 0.004535 -0.009667 -0.010901 +In 7.30751 1.46822 4.42009 0.006044 -0.004659 -0.00763 +In 4.42927 1.41949 7.33969 -0.009667 0.004535 -0.010901 +In 7.30727 4.38298 1.43478 0.012589 -0.000252 0.005675 +In 4.38298 7.30727 1.43478 -0.000252 0.012589 0.005675 +In 10.24791 4.38221 4.41871 -0.003466 0.002537 -0.001604 +In 4.38221 10.24791 4.41871 0.002537 -0.003466 -0.001604 +In 4.42797 4.42797 10.22184 -0.003957 -0.003957 0.008796 +In 1.46994 1.46994 4.40594 -0.010284 -0.010284 -0.009163 +In 1.46943 4.3813 1.44712 -0.010908 0.004893 0.013519 +In 4.3813 1.46943 1.44712 0.004893 -0.010908 0.013519 +In 4.3823 4.3823 4.40704 0.003463 0.003463 -0.009579 +P 11.58468 11.58468 8.84764 0.007575 0.007575 -0.015005 +P 11.68476 8.75593 11.70679 -0.004262 0.002973 0.001922 +P 8.75593 11.68476 11.70679 0.002973 -0.004262 0.001922 +P 11.68481 8.79871 5.85597 -0.003421 0.001606 -0.00245 +P 11.58637 5.97037 8.71659 0.012037 -0.018148 0.009886 +P 8.79871 11.68481 5.85597 0.001606 -0.003421 -0.00245 +P 8.79943 5.87249 11.70606 0.003382 -0.003799 0.004737 +P 5.97037 11.58637 8.71659 -0.018148 0.012037 0.009886 +P 5.87249 8.79943 11.70606 -0.003799 0.003382 0.004737 +P 8.75625 5.87181 5.85625 0.005133 0.00253 -0.004385 +P 5.87181 8.75625 5.85625 0.00253 0.005133 -0.004385 +P 5.97115 5.97115 8.84709 -0.021773 -0.021773 -0.007243 +P 2.9247 8.77792 8.78067 -0.000945 0.003755 0.000795 +P 8.77792 2.9247 8.78067 0.003755 -0.000945 0.000795 +P 8.77855 8.77855 2.92768 0.000828 0.000828 0.000179 +P 2.93734 11.70263 11.67512 -0.000754 -0.010138 0.010965 +P 11.70263 2.93734 11.67512 -0.010138 -0.000754 0.010965 +P 0.01999 0.01999 2.90278 -0.006975 -0.006975 -0.007321 +P 2.91148 11.70257 5.88768 0.000675 -0.008162 -0.009837 +P 11.70257 2.91148 5.88768 -0.008162 0.000675 -0.009837 +P 2.91166 5.85437 11.67354 0.00448 0.003047 0.008303 +P 0.02065 5.82894 2.9528 -0.009266 0.008208 0.008242 +P 5.85437 2.91166 11.67354 0.003047 0.00448 0.008303 +P 5.82894 0.02065 2.9528 0.008208 -0.009266 0.008242 +P 2.93851 5.85353 5.88918 -0.002576 0.00743 -0.011093 +P 5.85353 2.93851 5.88918 0.00743 -0.002576 -0.011093 +P 5.83017 5.83017 2.90203 0.006686 0.006686 -0.005617 +P 2.92286 2.92286 8.7808 0.000893 0.000893 0.005638 +P 2.92548 8.77686 2.92766 -0.00103 0.001313 -0.002974 +P 8.77686 2.92548 2.92766 0.001313 -0.00103 -0.002974 +P 2.92646 2.92646 2.92702 -0.003224 -0.003224 1.2e-5 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90127121 stress="-18.19404 -0.01504 -0.01964 -0.01504 -18.19404 -0.01964 -0.01964 -0.01964 -14.21727" pbc="T T T" +In 10.01218 10.01218 10.23445 0.007189 0.007189 -0.003562 +In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 +In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 +In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 +In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 +In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 +In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 +In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 +In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 +In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 +In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 +In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 +In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 +In 7.29506 7.29506 4.35636 -0.004494 -0.004494 0.011031 +In 7.31241 4.42168 7.34811 0.001676 -0.00806 -0.010925 +In 4.42168 7.31241 7.34811 -0.00806 0.001676 -0.010925 +In 1.4179 1.4179 10.2251 0.014902 0.014902 -3.9e-5 +In 1.46788 10.24646 1.43669 -0.008695 0.004963 0.002332 +In 10.24646 1.46788 1.43669 0.004963 -0.008695 0.002332 +In 1.46851 7.30806 4.42029 -0.008543 0.003507 -0.011142 +In 1.41991 4.42908 7.33818 0.004326 -0.014289 -0.004132 +In 7.30806 1.46851 4.42029 0.003507 -0.008543 -0.011142 +In 4.42908 1.41991 7.33818 -0.014289 0.004326 -0.004132 +In 7.30828 4.38253 1.43558 0.00271 -0.001212 -0.002368 +In 4.38253 7.30828 1.43558 -0.001212 0.00271 -0.002368 +In 10.24697 4.38246 4.4184 0.005673 -0.004384 0.002729 +In 4.38246 10.24697 4.4184 -0.004384 0.005673 0.002729 +In 4.42733 4.42733 10.22333 3.0e-6 3.0e-6 0.005904 +In 1.46964 1.46964 4.40568 -0.009351 -0.009351 -0.018293 +In 1.46963 4.38067 1.44804 -0.017754 0.012622 0.013248 +In 4.38067 1.46963 1.44804 0.012622 -0.017754 0.013248 +In 4.38202 4.38202 4.40612 0.006018 0.006018 -0.011394 +P 11.58578 11.58578 8.84713 0.009823 0.009823 -0.010342 +P 11.68483 8.75613 11.70703 -0.004394 0.003717 0.000579 +P 8.75613 11.68483 11.70703 0.003717 -0.004394 0.000579 +P 11.68437 8.79903 5.85583 0.001967 -0.000198 -0.003669 +P 11.58702 5.96926 8.71743 0.018379 -0.017576 0.000649 +P 8.79903 11.68437 5.85583 -0.000198 0.001967 -0.003669 +P 8.79939 5.87192 11.70643 0.005544 0.002545 0.003532 +P 5.96926 11.58702 8.71743 -0.017576 0.018379 0.000649 +P 5.87192 8.79939 11.70643 0.002545 0.005544 0.003532 +P 8.75672 5.87156 5.85601 -0.000568 0.00752 -0.004356 +P 5.87156 8.75672 5.85601 0.00752 -0.000568 -0.004356 +P 5.97053 5.97053 8.84639 -0.028058 -0.028058 -0.002978 +P 2.92449 8.77802 8.78089 -2.0e-5 0.004775 -0.002308 +P 8.77802 2.92449 8.78089 0.004775 -2.0e-5 -0.002308 +P 8.77863 8.77863 2.92754 0.001767 0.001767 0.005903 +P 2.9378 11.70327 11.67592 -0.002823 -0.018786 0.006691 +P 11.70327 2.9378 11.67592 -0.018786 -0.002823 0.006691 +P 0.01953 0.01953 2.90251 -0.003599 -0.003599 -0.012046 +P 2.91018 11.70277 5.88689 0.012351 -0.016284 -0.006879 +P 11.70277 2.91018 5.88689 -0.016284 0.012351 -0.006879 +P 2.9107 5.85362 11.6748 0.009453 0.015714 0.002699 +P 0.02025 5.82868 2.95342 -0.006405 0.014408 0.004457 +P 5.85362 2.9107 11.6748 0.015714 0.009453 0.002699 +P 5.82868 0.02025 2.95342 0.014408 -0.006405 0.004457 +P 2.93888 5.85329 5.888 -0.001599 0.012692 -0.00471 +P 5.85329 2.93888 5.888 0.012692 -0.001599 -0.00471 +P 5.82998 5.82998 2.90129 0.009198 0.009198 -0.001399 +P 2.92337 2.92337 8.78125 -0.004245 -0.004245 -4.3e-5 +P 2.92547 8.77719 2.9274 -0.003123 -0.001224 0.003206 +P 8.77719 2.92547 2.9274 -0.001224 -0.003123 0.003206 +P 2.92651 2.92651 2.9261 -0.007892 -0.007892 0.014291 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90242226 stress="-18.05912 -0.01673 -0.01897 -0.01673 -18.05912 -0.01897 -0.01897 -0.01897 -14.13388" pbc="T T T" +In 10.01649 10.01649 10.23363 0.001864 0.001864 -0.007642 +In 10.02013 7.53654 7.32839 0.000332 -0.00379 0.013031 +In 7.53654 10.02013 7.32839 -0.00379 0.000332 0.013031 +In 7.53813 7.53813 10.23348 -0.002642 -0.002642 -0.005562 +In 1.42724 10.24407 7.3467 0.009475 -0.003671 -0.007015 +In 1.42837 7.31335 10.21593 0.00727 -0.002098 0.005995 +In 10.24407 1.42724 7.3467 -0.003671 0.009475 -0.007015 +In 10.26241 7.29468 1.49862 -0.001613 -0.003596 -0.004555 +In 7.31335 1.42837 10.21593 -0.002098 0.00727 0.005995 +In 7.29468 10.26241 1.49862 -0.003596 -0.001613 -0.004555 +In 10.26269 10.26269 4.35743 -0.003075 -0.003075 0.001936 +In 10.24415 4.41984 10.21639 -0.004121 -0.006918 0.005915 +In 4.41984 10.24415 10.21639 -0.006918 -0.004121 0.005915 +In 7.29472 7.29472 4.35664 0.001462 0.001462 0.005386 +In 7.31303 4.42097 7.34675 0.00126 -0.006342 -0.004075 +In 4.42097 7.31303 7.34675 -0.006342 0.00126 -0.004075 +In 1.41974 1.41974 10.22659 0.008228 0.008228 0.002348 +In 1.46771 10.24624 1.43699 -0.008078 0.000122 0.000902 +In 10.24624 1.46771 1.43699 0.000122 -0.008078 0.000902 +In 1.46792 7.30906 4.41931 -0.005906 0.002945 -0.003276 +In 1.42086 4.4273 7.33602 0.007385 -0.008709 -0.002182 +In 7.30906 1.46792 4.41931 0.002945 -0.005906 -0.003276 +In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 +In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 +In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 +In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 +In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 +In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 +In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 +In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 +In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 +In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 +P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 +P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 +P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 +P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 +P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 +P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 +P 8.79994 5.87156 11.70724 -0.000197 0.007096 -0.001755 +P 5.9661 11.58973 8.71844 -0.008751 0.014138 -0.001115 +P 5.87156 8.79994 11.70724 0.007096 -0.000197 -0.001755 +P 8.75719 5.87209 5.85525 -0.003313 0.002321 0.001889 +P 5.87209 8.75719 5.85525 0.002321 -0.003313 0.001889 +P 5.96679 5.96679 8.84527 -0.011702 -0.011702 -0.002478 +P 2.92425 8.77866 8.78088 9.0e-6 0.000245 0.000646 +P 8.77866 2.92425 8.78088 0.000245 9.0e-6 0.000646 +P 8.7789 8.7789 2.92804 -0.001685 -0.001685 -0.002009 +P 2.93801 11.70194 11.67755 -0.004553 -0.004213 0.003727 +P 11.70194 2.93801 11.67755 -0.004213 -0.004553 0.003727 +P 0.01862 0.01862 2.90091 -0.002228 -0.002228 -0.006022 +P 2.91005 11.70123 5.88525 0.005266 -0.000725 -0.005569 +P 11.70123 2.91005 5.88525 -0.000725 0.005266 -0.005569 +P 2.91064 5.85449 11.67652 0.003358 0.005998 0.004885 +P 0.01912 5.82995 2.95459 -0.00489 0.008238 0.001661 +P 5.85449 2.91064 11.67652 0.005998 0.003358 0.004885 +P 5.82995 0.01912 2.95459 0.008238 -0.00489 0.001661 +P 2.93912 5.85441 5.88616 -0.006018 0.002265 -0.004335 +P 5.85441 2.93912 5.88616 0.002265 -0.006018 -0.004335 +P 5.83076 5.83076 2.90032 0.00661 0.00661 -0.002646 +P 2.92348 2.92348 8.78176 -0.002272 -0.002272 -0.005143 +P 2.92513 8.77742 2.92746 -0.00364 0.002423 0.003977 +P 8.77742 2.92513 2.92746 0.002423 -0.00364 0.003977 +P 2.92571 2.92571 2.92662 -0.004632 -0.004632 0.007807 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90277884 stress="-17.94572 -0.01807 -0.01912 -0.01807 -17.94572 -0.01912 -0.01912 -0.01912 -14.06441" pbc="T T T" +In 10.0201 10.0201 10.23294 -0.002482 -0.002482 -0.011143 +In 10.02285 7.53374 7.32851 0.00192 -0.002979 0.019298 +In 7.53374 10.02285 7.32851 -0.002979 0.00192 0.019298 +In 7.53611 7.53611 10.23316 -0.007084 -0.007084 -0.01067 +In 1.42734 10.2443 7.34618 0.011251 -0.008752 -0.007314 +In 1.42834 7.31371 10.21727 0.010554 -0.00342 -0.002479 +In 10.2443 1.42734 7.34618 -0.008752 0.011251 -0.007314 +In 10.26302 7.29458 1.49825 -0.011107 0.003105 -0.000444 +In 7.31371 1.42834 10.21727 -0.00342 0.010554 -0.002479 +In 7.29458 10.26302 1.49825 0.003105 -0.011107 -0.000444 +In 10.26297 10.26297 4.35716 -0.007117 -0.007117 0.002598 +In 10.24412 4.41956 10.2176 -0.005121 -0.007744 -0.001909 +In 4.41956 10.24412 10.2176 -0.007744 -0.005121 -0.001909 +In 7.29443 7.29443 4.35688 0.006356 0.006356 0.00085 +In 7.31354 4.42038 7.34562 0.000844 -0.004923 0.001596 +In 4.42038 7.31354 7.34562 -0.004923 0.000844 0.001596 +In 1.42128 1.42128 10.22783 0.002705 0.002705 0.004235 +In 1.46756 10.24607 1.43724 -0.007741 -0.003817 -0.000231 +In 10.24607 1.46756 1.43724 -0.003817 -0.007741 -0.000231 +In 1.46742 7.3099 4.41849 -0.003795 0.002372 0.003194 +In 1.42165 4.42582 7.33422 0.009953 -0.004154 -0.000622 +In 7.3099 1.46742 4.41849 0.002372 -0.003795 0.003194 +In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 +In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 +In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 +In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 +In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 +In 4.42603 4.42603 10.22757 -0.005119 -0.005119 0.003834 +In 1.46716 1.46716 4.40148 -0.007829 -0.007829 0.008232 +In 1.4665 4.38188 1.45257 -0.003972 0.013038 -0.00491 +In 4.38188 1.4665 1.45257 0.013038 -0.003972 -0.00491 +In 4.38264 4.38264 4.40195 0.008566 0.008566 0.005194 +P 11.59001 11.59001 8.84402 0.015318 0.015318 0.00871 +P 11.68409 8.75727 0.00013 0.000985 0.004018 -0.004817 +P 8.75727 11.68409 0.00013 0.004018 0.000985 -0.004817 +P 11.68384 8.79966 5.85482 0.007372 -0.002074 0.005408 +P 11.59201 5.96346 8.71929 0.01065 -0.001435 -0.002547 +P 8.79966 11.68384 5.85482 -0.002074 0.007372 0.005408 +P 8.80041 5.87126 0.00039 -0.004979 0.010916 -0.006138 +P 5.96346 11.59201 8.71929 -0.001435 0.01065 -0.002547 +P 5.87126 8.80041 0.00039 0.010916 -0.004979 -0.006138 +P 8.75759 5.87254 5.85463 -0.005647 -0.001958 0.007156 +P 5.87254 8.75759 5.85463 -0.001958 -0.005647 0.007156 +P 5.96366 5.96366 8.84434 0.001868 0.001868 -0.002163 +P 2.92405 8.77919 8.78088 4.0e-5 -0.003529 0.003127 +P 8.77919 2.92405 8.78088 -0.003529 4.0e-5 0.003127 +P 8.77913 8.77913 2.92845 -0.004573 -0.004573 -0.008558 +P 2.93819 11.70082 11.67891 -0.005976 0.007967 0.001257 +P 11.70082 2.93819 11.67891 0.007967 -0.005976 0.001257 +P 0.01787 0.01787 2.89956 -0.0011 -0.0011 -0.00101 +P 2.90995 11.69993 5.88389 -0.000653 0.012256 -0.004424 +P 11.69993 2.90995 5.88389 0.012256 -0.000653 -0.004424 +P 2.9106 5.85522 11.67795 -0.001734 -0.002054 0.006711 +P 0.01816 5.83102 2.95558 -0.003637 0.003095 -0.000664 +P 5.85522 2.9106 11.67795 -0.002054 -0.001734 0.006711 +P 5.83102 0.01816 2.95558 0.003095 -0.003637 -0.000664 +P 2.93932 5.85534 5.88462 -0.009694 -0.006438 -0.004021 +P 5.85534 2.93932 5.88462 -0.006438 -0.009694 -0.004021 +P 5.83142 5.83142 2.8995 0.004445 0.004445 -0.003684 +P 2.92357 2.92357 8.78219 -0.000625 -0.000625 -0.009434 +P 2.92484 8.77762 2.92751 -0.004107 0.005481 0.004669 +P 8.77762 2.92484 2.92751 0.005481 -0.004107 0.004669 +P 2.92504 2.92504 2.92706 -0.001914 -0.001914 0.002453 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90337856 stress="-17.87157 -0.01476 0.01199 -0.01476 -17.87157 0.01199 0.01199 0.01199 -14.05825" pbc="T T T" +In 10.02209 10.02209 10.23109 0.002168 0.002168 -0.014725 +In 10.02484 7.53157 7.33104 0.005098 -0.001873 0.013548 +In 7.53157 10.02484 7.33104 -0.001873 0.005098 0.013548 +In 7.53392 7.53392 10.2316 -0.007174 -0.007174 -0.01524 +In 1.42883 10.24333 7.34492 0.005105 0.007752 0.002472 +In 1.42965 7.31351 10.21781 0.00177 -0.00302 -2.3e-5 +In 10.24333 1.42883 7.34492 0.007752 0.005105 0.002472 +In 10.262 7.2949 1.49796 -0.000748 0.005946 -0.004577 +In 7.31351 1.42965 10.21781 -0.00302 0.00177 -2.3e-5 +In 7.2949 10.262 1.49796 0.005946 -0.000748 -0.004577 +In 10.26225 10.26225 4.35733 -0.00399 -0.00399 0.003377 +In 10.24346 4.4184 10.21814 0.005806 0.000219 -0.001079 +In 4.4184 10.24346 10.21814 0.000219 0.005806 -0.001079 +In 7.29505 7.29505 4.35714 0.003306 0.003306 0.001597 +In 7.31398 4.41938 7.34509 -0.008798 -0.006762 0.00113 +In 4.41938 7.31398 7.34509 -0.006762 -0.008798 0.00113 +In 1.42261 1.42261 10.22917 0.003418 0.003418 0.000599 +In 1.46649 10.24547 1.43737 -0.001437 0.000101 -0.001861 +In 10.24547 1.46649 1.43737 0.000101 -0.001437 -0.001861 +In 1.46663 7.31074 4.41837 -0.000814 -0.000741 0.001453 +In 1.42342 4.42434 7.33299 0.00169 -0.001066 -0.001244 +In 7.31074 1.46663 4.41837 -0.000741 -0.000814 0.001453 +In 4.42434 1.42342 7.33299 -0.001066 0.00169 -0.001244 +In 7.31084 4.38225 1.43667 0.004748 0.002269 0.000954 +In 4.38225 7.31084 1.43667 0.002269 0.004748 0.000954 +In 10.24562 4.38243 4.41785 0.000603 0.002481 0.003245 +In 4.38243 10.24562 4.41785 0.002481 0.000603 0.003245 +In 4.425 4.425 10.22929 -0.003944 -0.003944 -0.001052 +In 1.46544 1.46544 4.4013 0.000254 0.000254 -0.001913 +In 1.46508 4.38389 1.45327 0.002575 -0.004997 0.003091 +In 4.38389 1.46508 1.45327 -0.004997 0.002575 0.003091 +In 4.3839 4.3839 4.40139 -0.000892 -0.000892 -0.001748 +P 11.59319 11.59319 8.84422 0.004569 0.004569 -0.00862 +P 11.684 8.75811 -0.0003 -0.002519 -0.007305 -0.007619 +P 8.75811 11.684 -0.0003 -0.007305 -0.002519 -0.007619 +P 11.68462 8.79958 5.8552 -0.008866 -0.003422 0.007826 +P 11.59481 5.96158 8.7195 0.003035 -0.005648 0.00461 +P 8.79958 11.68462 5.8552 -0.003422 -0.008866 0.007826 +P 8.80008 5.87245 5.0e-5 -0.004216 0.000863 -0.010524 +P 5.96158 11.59481 8.7195 -0.005648 0.003035 0.00461 +P 5.87245 8.80008 5.0e-5 0.000863 -0.004216 -0.010524 +P 8.75713 5.87258 5.85513 0.00174 0.000485 0.007459 +P 5.87258 8.75713 5.85513 0.000485 0.00174 0.007459 +P 5.96189 5.96189 8.84347 0.001047 0.001047 -0.001775 +P 2.92393 8.77909 8.78127 0.002468 -0.00513 -0.000493 +P 8.77909 2.92393 8.78127 -0.00513 0.002468 -0.000493 +P 8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 +P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 +P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 +P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 +P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 +P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 +P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 +P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 +P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 +P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 +P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 +P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 +P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 +P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 +P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 +P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 +P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" +In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 +In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 +In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 +In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 +In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 +In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 +In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 +In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 +In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 +In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 +In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 +In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 +In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 +In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 +In 7.31412 4.41904 7.34491 -0.012004 -0.007364 0.00099 +In 4.41904 7.31412 7.34491 -0.007364 -0.012004 0.00099 +In 1.42305 1.42305 10.22961 0.003671 0.003671 -0.000606 +In 1.46613 10.24527 1.43741 0.000658 0.001403 -0.002404 +In 10.24527 1.46613 1.43741 0.001403 0.000658 -0.002404 +In 1.46636 7.31102 4.41833 0.000188 -0.001798 0.00087 +In 1.42401 4.42385 7.33258 -0.001063 -2.8e-5 -0.001439 +In 7.31102 1.46636 4.41833 -0.001798 0.000188 0.00087 +In 4.42385 1.42401 7.33258 -2.8e-5 -0.001063 -0.001439 +In 7.31083 4.38255 1.43664 0.008413 -0.000188 0.002392 +In 4.38255 7.31083 1.43664 -0.000188 0.008413 0.002392 +In 10.24544 4.38254 4.41771 0.00165 0.002204 0.005381 +In 4.38254 10.24544 4.41771 0.002204 0.00165 0.005381 +In 4.42465 4.42465 10.22987 -0.003567 -0.003567 -0.002659 +In 1.46487 1.46487 4.40124 0.002933 0.002933 -0.005259 +In 1.46461 4.38456 1.45351 0.004742 -0.010981 0.005711 +In 4.38456 1.46461 1.45351 -0.010981 0.004742 0.005711 +In 4.38432 4.38432 4.4012 -0.004016 -0.004016 -0.004011 +P 11.59425 11.59425 8.84428 0.001035 0.001035 -0.014445 +P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 +P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 +P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 +P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 +P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 +P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 +P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 +P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 +P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 +P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 +P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 +P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 +P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 +P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 +P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 +P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 +P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 +P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 +P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 +P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 +P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 +P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 +P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 +P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 +P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 +P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 +P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 +P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 +P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 +P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" +In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 +In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 +In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 +In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 +In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 +In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 +In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 +In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 +In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 +In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 +In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 +In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 +In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 +In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 +In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 +In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 +In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 +In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 +In 10.24497 1.46541 1.43728 -0.000189 0.001102 -0.003603 +In 1.4658 7.31146 4.41833 -0.000963 -0.000225 0.000198 +In 1.42519 4.42277 7.33155 -0.002701 0.004212 0.001939 +In 7.31146 1.4658 4.41833 -0.000225 -0.000963 0.000198 +In 4.42277 1.42519 7.33155 0.004212 -0.002701 0.001939 +In 7.31159 4.38318 1.43681 0.00437 0.000668 0.000135 +In 4.38318 7.31159 1.43681 0.000668 0.00437 0.000135 +In 10.24519 4.38298 4.4179 -0.00117 0.003173 0.003718 +In 4.38298 10.24519 4.4179 0.003173 -0.00117 0.003718 +In 4.42356 4.42356 10.23087 0.002927 0.002927 -0.003959 +In 1.4639 1.4639 4.40061 0.007508 0.007508 -0.007032 +In 1.46403 4.38498 1.45456 0.005048 -0.007629 0.005867 +In 4.38498 1.46403 1.45456 -0.007629 0.005048 0.005867 +In 4.38486 4.38486 4.40041 -0.005176 -0.005176 -0.004185 +P 11.59666 11.59666 8.84305 -0.00182 -0.00182 -0.010304 +P 11.68355 8.75795 -0.00158 -0.003029 -0.003342 -0.009424 +P 8.75795 11.68355 -0.00158 -0.003342 -0.003029 -0.009424 +P 11.68408 8.79912 5.85644 -0.008694 0.000162 0.009234 +P 11.59784 5.95892 8.7204 -8.5e-5 -0.005694 0.005677 +P 8.79912 11.68408 5.85644 0.000162 -0.008694 0.009234 +P 8.79935 5.87348 -0.00146 0.000834 -0.003208 -0.008939 +P 5.95892 11.59784 8.7204 -0.005694 -8.5e-5 0.005677 +P 5.87348 8.79935 -0.00146 -0.003208 0.000834 -0.008939 +P 8.75703 5.87274 5.85638 0.003953 0.002467 0.009587 +P 5.87274 8.75703 5.85638 0.002467 0.003953 0.009587 +P 5.96009 5.96009 8.84239 -0.006175 -0.006175 -0.002799 +P 2.92411 8.77844 8.78153 0.0009 0.000519 -0.00116 +P 8.77844 2.92411 8.78153 0.000519 0.0009 -0.00116 +P 8.77827 8.77827 2.92711 0.003097 0.003097 0.003742 +P 2.93737 11.70151 11.68124 0.00379 -0.00173 0.001227 +P 11.70151 2.93737 11.68124 -0.00173 0.00379 0.001227 +P 0.01579 0.01579 2.89862 -0.005966 -0.005966 0.008587 +P 2.91024 11.70136 5.88124 0.003772 -0.002929 0.001172 +P 11.70136 2.91024 5.88124 -0.002929 0.003772 0.001172 +P 2.91046 5.85542 11.68126 0.004295 -0.002232 -0.001604 +P 0.01531 5.83384 2.95625 -0.001561 0.000745 -0.005334 +P 5.85542 2.91046 11.68126 -0.002232 0.004295 -0.001604 +P 5.83384 0.01531 2.95625 0.000745 -0.001561 -0.005334 +P 2.93752 5.85506 5.88172 0.005158 -0.00077 4.6e-5 +P 5.85506 2.93752 5.88172 -0.00077 0.005158 4.6e-5 +P 5.83379 5.83379 2.8985 0.000743 0.000743 0.00816 +P 2.92385 2.92385 8.78098 0.002276 0.002276 0.006008 +P 2.92392 8.77858 2.92798 0.004315 -0.003906 -0.004477 +P 8.77858 2.92392 2.92798 -0.003906 0.004315 -0.004477 +P 2.92411 2.92411 2.92767 0.00297 0.00297 -0.001037 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90423258 stress="-17.65011 -0.04515 -0.01856 -0.04515 -17.65011 -0.01856 -0.01856 -0.01856 -14.11966" pbc="T T T" +In 10.02833 10.02833 10.22164 0.010631 0.010631 -0.013346 +In 10.03176 7.52553 7.34096 -0.000744 -0.014382 0.005099 +In 7.52553 10.03176 7.34096 -0.014382 -0.000744 0.005099 +In 7.52616 7.52616 10.22268 -0.001461 -0.001461 -0.01368 +In 1.43357 10.24473 7.34334 -0.009713 -0.002349 0.002253 +In 1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 +In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 +In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 +In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 +In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 +In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 +In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 +In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 +In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 +In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 +In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 +In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 +In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 +In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 +In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 +In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 +In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 +In 4.42052 1.42767 7.32939 0.013035 -0.006067 0.00903 +In 7.31319 4.38449 1.43714 -0.003873 0.002747 -0.004509 +In 4.38449 7.31319 1.43714 0.002747 -0.003873 -0.004509 +In 10.24468 4.38391 4.41831 -0.007024 0.005346 0.000262 +In 4.38391 10.24468 4.41831 0.005346 -0.007024 0.000262 +In 4.42129 4.42129 10.23296 0.016174 0.016174 -0.006398 +In 1.46187 1.46187 4.39929 0.016668 0.016668 -0.010914 +In 1.46282 4.38585 1.45676 0.005629 -0.000569 0.006191 +In 4.38585 1.46282 1.45676 -0.000569 0.005629 0.006191 +In 4.38599 4.38599 4.39877 -0.007342 -0.007342 -0.004735 +P 11.60169 11.60169 8.84049 -0.007647 -0.007647 -0.001708 +P 11.68267 8.75703 -0.00394 -0.00175 0.01275 -0.011247 +P 8.75703 11.68267 -0.00394 0.01275 -0.00175 -0.011247 +P 11.68243 8.79824 5.85875 0.002759 0.008463 0.010428 +P 11.60222 5.95466 8.72213 -0.001325 -0.002916 0.002835 +P 8.79824 11.68243 5.85875 0.008463 0.002759 0.010428 +P 8.79806 5.8748 -0.00437 0.010767 -0.00465 -0.002649 +P 5.95466 11.60222 8.72213 -0.002916 -0.001325 0.002835 +P 5.8748 8.79806 -0.00437 -0.00465 0.010767 -0.002649 +P 8.75716 5.87306 5.85865 0.003511 0.004931 0.01372 +P 5.87306 8.75716 5.85865 0.004931 0.003511 0.01372 +P 5.95755 5.95755 8.84073 -0.020788 -0.020788 -0.005228 +P 2.92457 8.77716 8.78179 -0.004038 0.0134 -6.7e-5 +P 8.77716 2.92457 8.78179 0.0134 -0.004038 -6.7e-5 +P 8.77767 8.77767 2.9266 0.009059 0.009059 0.003822 +P 2.93747 11.70213 11.68325 0.0004 -0.00702 -0.000893 +P 11.70213 2.93747 11.68325 -0.00702 0.0004 -0.000893 +P 0.01318 0.01318 2.89941 -0.000896 -0.000896 0.00235 +P 2.91126 11.7023 5.8797 -0.001493 -0.007426 -0.003158 +P 11.7023 2.91126 5.8797 -0.007426 -0.001493 -0.003158 +P 2.91086 5.85526 11.68326 0.004999 -0.002002 0.002234 +P 0.01234 5.83675 2.95614 0.009368 -0.011138 -0.006375 +P 5.85526 2.91086 11.68326 -0.002002 0.004999 0.002234 +P 5.83675 0.01234 2.95614 -0.011138 0.009368 -0.006375 +P 2.93683 5.85511 5.87982 0.005556 -0.006355 -0.003787 +P 5.85511 2.93683 5.87982 -0.006355 0.005556 -0.003787 +P 5.836 5.836 2.89916 -0.005265 -0.005265 0.002331 +P 2.92449 2.92449 8.78105 -0.000126 -0.000126 0.003145 +P 2.92396 8.77832 2.92721 0.001684 0.003814 0.004187 +P 8.77832 2.92396 2.92721 0.003814 0.001684 0.004187 +P 2.92405 2.92405 2.92731 -0.000837 -0.000837 0.009889 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90461147 stress="-17.60182 -0.03804 -0.01523 -0.03804 -17.60182 -0.01523 -0.01523 -0.01523 -14.14192" pbc="T T T" +In 10.03004 10.03004 10.21907 0.010624 0.010624 -0.011805 +In 10.03317 7.52372 7.34325 0.001298 -0.012398 0.004788 +In 7.52372 10.03317 7.34325 -0.012398 0.001298 0.004788 +In 7.52449 7.52449 10.22019 -0.001264 -0.001264 -0.011885 +In 1.43415 10.24502 7.34316 -0.008528 -0.002563 0.001139 +In 1.43314 7.3115 10.21974 -0.002001 -0.005178 -0.000451 +In 10.24502 1.43415 7.34316 -0.002563 -0.008528 0.001139 +In 10.25942 7.29816 1.4942 -0.005717 -0.005025 -0.014041 +In 7.3115 1.43314 10.21974 -0.005178 -0.002001 -0.000451 +In 7.29816 10.25942 1.4942 -0.005025 -0.005717 -0.014041 +In 10.25864 10.25864 4.3599 -0.003936 -0.003936 0.017354 +In 10.24487 4.416 10.21957 0.000704 0.000771 0.000931 +In 4.416 10.24487 10.21957 0.000771 0.000704 0.000931 +In 7.29772 7.29772 4.35967 -0.001495 -0.001495 0.022035 +In 7.31086 4.4144 7.34368 0.000776 0.013786 -0.002599 +In 4.4144 7.31086 7.34368 0.013786 0.000776 -0.002599 +In 1.42785 1.42785 10.23293 -0.005708 -0.005708 -0.002795 +In 1.46347 10.24399 1.43665 0.000501 -0.002683 -0.003375 +In 10.24399 1.46347 1.43665 -0.002683 0.000501 -0.003375 +In 1.46407 7.31281 4.41826 -0.003468 0.003065 -0.000645 +In 1.42826 4.42029 7.32903 -0.00578 0.009987 0.007487 +In 7.31281 1.46407 4.41826 0.003065 -0.003468 -0.000645 +In 4.42029 1.42826 7.32903 0.009987 -0.00578 0.007487 +In 7.31357 4.38505 1.43707 -0.003905 0.002476 -0.003344 +In 4.38505 7.31357 1.43707 0.002476 -0.003905 -0.003344 +In 10.24422 4.38444 4.41845 -0.006106 0.004837 -0.000785 +In 4.38444 10.24422 4.41845 0.004837 -0.006106 -0.000785 +In 4.42118 4.42118 10.23341 0.01267 0.01267 -0.004446 +In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 +In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 +In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 +In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 +P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 +P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 +P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 +P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 +P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 +P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 +P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 +P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 +P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 +P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 +P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 +P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 +P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 +P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 +P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 +P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 +P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 +P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 +P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 +P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 +P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 +P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 +P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 +P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 +P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 +P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 +P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 +P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 +P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 +P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 +P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" +In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 +In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 +In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 +In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 +In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 +In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 +In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 +In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 +In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 +In 7.29933 10.25724 1.49042 -0.002245 0.004992 -0.003993 +In 10.256 10.256 4.36319 0.006816 0.006816 0.013407 +In 10.24597 4.41529 10.22044 -0.002456 -0.009485 -0.00125 +In 4.41529 10.24597 10.22044 -0.009485 -0.002456 -0.00125 +In 7.29889 7.29889 4.36364 0.000615 0.000615 0.010426 +In 7.3087 4.4137 7.34266 0.012897 -0.002266 -0.000544 +In 4.4137 7.3087 7.34266 -0.002266 0.012897 -0.000544 +In 1.43006 1.43006 10.23443 -0.008435 -0.008435 -0.000375 +In 1.46215 10.24292 1.43562 -0.003447 -0.000449 0.004518 +In 10.24292 1.46215 1.43562 -0.000449 -0.003447 0.004518 +In 1.46243 7.31412 4.4181 -0.003323 0.002942 0.001153 +In 1.43003 4.41961 7.32794 -0.004485 0.000716 0.002847 +In 7.31412 1.46243 4.4181 0.002942 -0.003323 0.001153 +In 4.41961 1.43003 7.32794 0.000716 -0.004485 0.002847 +In 7.31472 4.38673 1.43687 -0.00391 0.002031 0.000112 +In 4.38673 7.31472 1.43687 0.002031 -0.00391 0.000112 +In 10.24285 4.38604 4.41889 -0.003478 0.00358 -0.003898 +In 4.38604 10.24285 4.41889 0.00358 -0.003478 -0.003898 +In 4.42086 4.42086 10.23475 0.002034 0.002034 0.001757 +In 1.46185 1.46185 4.39573 1.0e-6 1.0e-6 0.004652 +In 1.4621 4.38694 1.46074 0.005152 -0.004 -0.008657 +In 4.38694 1.4621 1.46074 -0.004 0.005152 -0.008657 +In 4.38632 4.38632 4.39577 -0.002854 -0.002854 0.000607 +P 11.60725 11.60725 8.83674 -0.002488 -0.002488 0.007238 +P 11.6812 8.75787 -0.00897 -0.003558 0.012023 -0.007683 +P 8.75787 11.6812 -0.00897 0.012023 -0.003558 -0.007683 +P 11.68064 8.79842 5.86358 0.005495 -0.008783 0.007588 +P 11.60792 5.94842 8.72493 -0.004239 0.00572 0.000726 +P 8.79842 11.68064 5.86358 -0.008783 0.005495 0.007588 +P 8.79808 5.87583 -0.00875 -0.008119 -0.00141 -0.004133 +P 5.94842 11.60792 8.72493 0.00572 -0.004239 0.000726 +P 5.87583 8.79808 -0.00875 -0.00141 -0.008119 -0.004133 +P 8.75791 5.8743 5.86397 0.004199 0.003378 0.004053 +P 5.8743 8.75791 5.86397 0.003378 0.004199 0.004053 +P 5.95071 5.95071 8.83764 -0.006282 -0.006282 0.000284 +P 2.92453 8.77761 8.78214 0.003241 -0.000746 -0.002055 +P 8.77761 2.92453 8.78214 -0.000746 0.003241 -0.002055 +P 8.77833 8.77833 2.92653 -0.008517 -0.008517 0.002286 +P 2.93766 11.70181 11.68583 -0.001731 0.003997 -0.001158 +P 11.70181 2.93766 11.68583 0.003997 -0.001731 -0.001158 +P 0.0095 0.0095 2.90086 0.00474 0.00474 -0.001842 +P 2.9124 11.70237 5.8771 -0.002939 -0.001037 -0.000388 +P 11.70237 2.9124 5.8771 -0.001037 -0.002939 -0.000388 +P 2.91223 5.85473 11.68633 0.000901 -0.002252 0.001602 +P 0.00985 5.83886 2.95494 0.000486 -0.000964 -0.003265 +P 5.85473 2.91223 11.68633 -0.002252 0.000901 0.001602 +P 5.83886 0.00985 2.95494 -0.000964 0.000486 -0.003265 +P 2.93681 5.85413 5.87663 -0.001827 0.002993 -0.002773 +P 5.85413 2.93681 5.87663 0.002993 -0.001827 -0.002773 +P 5.83814 5.83814 2.90044 0.000192 0.000192 0.001532 +P 2.92535 2.92535 8.78164 0.000655 0.000655 -0.000459 +P 2.92428 8.77858 2.92685 -0.000647 0.002654 0.004868 +P 8.77858 2.92428 2.92685 0.002654 -0.000647 0.004868 +P 2.92382 2.92382 2.92844 0.002921 0.002921 -0.00411 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.83292027 stress="-19.91735 0.02933 -0.29275 0.02933 -19.91735 -0.29275 -0.29275 -0.29275 -14.70088" pbc="T T T" +In 9.97073 9.97073 10.23073 0.046215 0.046215 0.017248 +In 9.97041 7.59148 7.33027 0.048387 -0.065903 -0.008483 +In 7.59148 9.97041 7.33027 -0.065903 0.048387 -0.008483 +In 7.59216 7.59216 10.23121 -0.058768 -0.058768 0.013229 +In 1.42058 10.24695 7.33849 0.043969 -0.021381 0.021718 +In 1.42076 7.31549 10.22265 0.043049 0.006734 -0.020327 +In 10.24695 1.42058 7.33849 -0.021381 0.043969 0.021718 +In 10.26611 7.29587 1.49941 -0.039286 0.014242 -0.00666 +In 7.31549 1.42076 10.22265 0.006734 0.043049 -0.020327 +In 7.29587 10.26611 1.49941 0.014242 -0.039286 -0.00666 +In 10.25844 10.25844 4.3622 -0.039267 -0.039267 0.008471 +In 10.24627 4.42446 10.2228 -0.023713 -0.06655 -0.016108 +In 4.42446 10.24627 10.2228 -0.06655 -0.023713 -0.016108 +In 7.30352 7.30352 4.36191 0.024222 0.024222 0.010378 +In 7.31572 4.42434 7.33834 0.003867 -0.058779 0.023717 +In 4.42434 7.31572 7.33834 -0.058779 0.003867 0.023717 +In 1.3821 1.3821 10.23558 0.101986 0.101986 -0.036359 +In 1.443 10.24557 1.44607 0.071831 -0.026979 -0.022855 +In 10.24557 1.443 1.44607 -0.026979 0.071831 -0.022855 +In 1.44734 7.32115 4.4083 0.093635 0.009555 0.024389 +In 1.38746 4.45877 7.33193 0.144493 -0.159963 0.078155 +In 7.32115 1.44734 4.4083 0.009555 0.093635 0.024389 +In 4.45877 1.38746 7.33193 -0.159963 0.144493 0.078155 +In 7.31444 4.40369 1.44372 -0.00434 -0.091395 -0.034055 +In 4.40369 7.31444 1.44372 -0.091395 -0.00434 -0.034055 +In 10.24335 4.39828 4.41098 -0.029164 -0.106815 0.022221 +In 4.39828 10.24335 4.41098 -0.106815 -0.029164 0.022221 +In 4.45797 4.45797 10.22979 -0.189462 -0.189462 -0.101162 +In 1.46761 1.46761 4.39587 0.029873 0.029873 0.038987 +In 1.46495 4.38288 1.45393 0.021131 -0.025275 -0.053864 +In 4.38288 1.46495 1.45393 -0.025275 0.021131 -0.053864 +In 4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 +P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 +P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 +P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 +P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 +P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 +P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 +P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 +P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 +P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 +P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 +P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 +P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 +P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 +P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 +P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 +P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 +P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 +P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 +P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 +P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 +P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 +P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 +P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 +P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 +P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 +P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 +P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 +P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 +P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 +P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 +P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" pbc="T T T" +In 10.04544 10.04544 10.19597 0.012177 0.012177 -0.003573 +In 10.04579 7.50748 7.36383 0.021618 0.004486 0.008662 +In 7.50748 10.04579 7.36383 0.004486 0.021618 0.008662 +In 7.50947 7.50947 10.19785 -0.00076 -0.00076 -0.002716 +In 1.43933 10.24769 7.34161 0.001625 -0.004468 -0.00834 +In 1.43705 7.30582 10.22254 0.015783 0.021164 -0.000777 +In 10.24769 1.43933 7.34161 -0.004468 0.001625 -0.00834 +In 10.25288 7.30167 1.48284 0.027357 0.002779 0.018189 +In 7.30582 1.43705 10.22254 0.021164 0.015783 -0.000777 +In 7.30167 10.25288 1.48284 0.002779 0.027357 0.018189 +In 10.25071 10.25071 4.36976 0.029665 0.029665 0.003946 +In 10.24817 4.41387 10.22218 -0.009572 -0.029135 -0.00656 +In 4.41387 10.24817 10.22218 -0.029135 -0.009572 -0.00656 +In 7.30122 7.30122 4.37158 0.003921 0.003921 -0.015064 +In 7.30438 4.41232 7.34062 0.038274 -0.03298 0.004206 +In 4.41232 7.30438 7.34062 -0.03298 0.038274 0.004206 +In 1.43449 1.43449 10.23743 -0.015313 -0.015313 0.003275 +In 1.45952 10.24079 1.43355 -0.010384 0.004945 0.020904 +In 10.24079 1.45952 1.43355 0.004945 -0.010384 0.020904 +In 1.45915 7.31675 4.41777 -0.002185 0.001755 0.004897 +In 1.43358 4.41824 7.32578 -0.00309 -0.017331 -0.00562 +In 7.31675 1.45915 4.41777 0.001755 -0.002185 0.004897 +In 4.41824 1.43358 7.32578 -0.017331 -0.00309 -0.00562 +In 7.31702 4.39008 1.43645 -0.004772 0.000265 0.007061 +In 4.39008 7.31702 1.43645 0.000265 -0.004772 0.007061 +In 10.24009 4.38923 4.41978 0.002698 0.000327 -0.010278 +In 4.38923 10.24009 4.41978 0.000327 0.002698 -0.010278 +In 4.42021 4.42021 10.23743 -0.019056 -0.019056 0.012842 +In 1.46182 1.46182 4.39038 -0.025239 -0.025239 0.029282 +In 1.46101 4.38857 1.46672 0.004783 -0.009514 -0.031832 +In 4.38857 1.46101 1.46672 -0.009514 0.004783 -0.031832 +In 4.38681 4.38681 4.39127 0.003722 0.003722 0.009766 +P 11.6156 11.6156 8.83111 0.006409 0.006409 0.020956 +P 11.679 8.75912 -0.01652 -0.006968 0.011032 -0.002793 +P 8.75912 11.679 -0.01652 0.011032 -0.006968 -0.002793 +P 11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 +P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 +P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 +P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 +P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 +P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 +P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 +P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 +P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 +P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 +P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 +P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 +P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 +P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 +P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 +P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 +P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 +P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 +P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 +P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 +P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 +P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 +P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 +P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 +P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 +P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 +P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 +P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" +In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 +In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 +In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 +In 7.5164 7.5164 10.20815 -0.000798 -0.000798 -0.00535 +In 1.43694 10.24646 7.34233 -0.0029 -0.003578 -0.004071 +In 1.43525 7.30844 10.22125 0.00775 0.009003 -0.000534 +In 10.24646 1.43694 7.34233 -0.003578 -0.0029 -0.004071 +In 10.2559 7.30005 1.48808 0.012011 -0.000761 0.00303 +In 7.30844 1.43525 10.22125 0.009003 0.00775 -0.000534 +In 7.30005 10.2559 1.48808 -0.000761 0.012011 0.00303 +In 10.25437 10.25437 4.36521 0.01401 0.01401 0.010226 +In 10.24665 4.41485 10.22097 -0.004822 -0.015437 -0.003004 +In 4.41485 10.24665 10.22097 -0.015437 -0.004822 -0.003004 +In 7.29961 7.29961 4.36609 0.00153 0.00153 0.002368 +In 7.30737 4.41328 7.34203 0.020954 -0.011601 0.001017 +In 4.41328 7.30737 7.34203 -0.011601 0.020954 0.001017 +In 1.43143 1.43143 10.23536 -0.010744 -0.010744 0.000757 +In 1.46134 10.24226 1.43498 -0.005363 0.001312 0.009731 +In 10.24226 1.46134 1.43498 0.001312 -0.005363 0.009731 +In 1.46142 7.31493 4.418 -0.002808 0.002517 0.002335 +In 1.43112 4.41919 7.32728 -0.004291 -0.004769 0.000242 +In 7.31493 1.46142 4.418 0.002517 -0.002808 0.002335 +In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 +In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 +In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 +In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 +In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 +In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 +In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 +In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 +In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 +In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 +P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 +P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 +P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 +P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 +P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 +P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 +P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 +P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 +P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 +P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 +P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 +P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 +P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 +P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 +P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 +P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 +P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 +P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 +P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 +P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 +P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 +P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 +P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 +P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 +P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 +P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 +P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 +P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 +P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 +P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 +P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90542616 stress="-17.26127 -0.00436 0.00192 -0.00436 -17.26127 0.00192 0.00192 0.00192 -14.31506" pbc="T T T" +In 10.04211 10.04211 10.20172 0.007254 0.007254 -0.005618 +In 10.04326 7.5116 7.3587 0.009513 -0.000686 0.00621 +In 7.5116 10.04326 7.3587 -0.000686 0.009513 0.00621 +In 7.51343 7.51343 10.20345 -0.002145 -0.002145 -0.006332 +In 1.43774 10.24673 7.34174 0.000297 -0.003591 -0.001511 +In 1.43655 7.30797 10.22175 0.006082 0.009455 0.00154 +In 10.24673 1.43774 7.34174 -0.003591 0.000297 -0.001511 +In 10.25547 7.30068 1.48609 0.006457 0.000662 0.002159 +In 7.30797 1.43655 10.22175 0.009455 0.006082 0.00154 +In 7.30068 10.25547 1.48609 0.000662 0.006457 0.002159 +In 10.25381 10.25381 4.36784 0.008442 0.008442 0.003027 +In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 +In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 +In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 +In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 +In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 +In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 +In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 +In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 +In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 +In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 +In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 +In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 +In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 +In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 +In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 +In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 +In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 +In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 +In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 +In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 +In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 +P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 +P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 +P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 +P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 +P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 +P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 +P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 +P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 +P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 +P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 +P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 +P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 +P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 +P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 +P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 +P 2.93764 11.70216 11.68805 -0.006767 0.003982 -0.000783 +P 11.70216 2.93764 11.68805 0.003982 -0.006767 -0.000783 +P 0.00673 0.00673 2.90189 0.006349 0.006349 0.000479 +P 2.91318 11.70257 5.87483 -0.000978 -0.001184 0.001161 +P 11.70257 2.91318 5.87483 -0.001184 -0.000978 0.001161 +P 2.91339 5.85408 11.68918 -0.002209 0.001935 -0.001307 +P 0.00736 5.84101 2.95374 0.001642 0.001445 -0.002517 +P 5.85408 2.91339 11.68918 0.001935 -0.002209 -0.001307 +P 5.84101 0.00736 2.95374 0.001445 0.001642 -0.002517 +P 2.93642 5.85377 5.87362 -0.006343 0.007414 0.001617 +P 5.85377 2.93642 5.87362 0.007414 -0.006343 0.001617 +P 5.84024 5.84024 2.90167 0.002355 0.002355 0.004815 +P 2.92619 2.92619 8.78203 -0.002693 -0.002693 -0.000293 +P 2.92446 8.77896 2.92689 -0.002669 -0.000831 0.001606 +P 8.77896 2.92446 2.92689 -0.000831 -0.002669 0.001606 +P 2.92394 2.92394 2.92871 -0.000439 -0.000439 -0.006893 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90536139 stress="-17.12471 -0.00502 0.00502 -0.00502 -17.12471 0.00502 0.00502 0.00502 -14.42503" pbc="T T T" +In 10.04814 10.04814 10.19388 0.000459 0.000459 -0.004991 +In 10.04851 7.50622 7.36569 0.005436 0.003151 0.007817 +In 7.50622 10.04851 7.36569 0.003151 0.005436 0.007817 +In 7.50869 7.50869 10.19593 -0.004433 -0.004433 -0.008509 +In 1.43902 10.24715 7.3408 0.005169 -0.003618 0.002756 +In 1.43863 7.30722 10.22256 0.003169 0.010252 0.004764 +In 10.24715 1.43902 7.3408 -0.003618 0.005169 0.002756 +In 10.25479 7.30168 1.48291 -0.00236 0.002861 0.000963 +In 7.30722 1.43863 10.22256 0.010252 0.003169 0.004764 +In 7.30168 10.25479 1.48291 0.002861 -0.00236 0.000963 +In 10.25293 10.25293 4.37204 -0.000316 -0.000316 -0.00888 +In 10.24743 4.41096 10.22174 -0.00633 1.5e-5 0.005036 +In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 +In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 +In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 +In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 +In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 +In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 +In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 +In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 +In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 +In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 +In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 +In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 +In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 +In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 +In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 +In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 +In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 +In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 +In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 +In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 +P 11.61612 11.61612 8.83285 0.007714 0.007714 -0.012761 +P 11.67804 8.76133 -0.01811 0.004136 -0.000314 0.006066 +P 8.76133 11.67804 -0.01811 -0.000314 0.004136 0.006066 +P 11.67899 8.79566 5.87243 -0.005054 -0.006381 -0.004455 +P 11.61602 5.94022 8.72933 0.005125 -0.004241 0.01318 +P 8.79566 11.67899 5.87243 -0.006381 -0.005054 -0.004455 +P 8.79503 5.87751 -0.0166 -0.000548 0.00257 -0.000414 +P 5.94022 11.61602 8.72933 -0.004241 0.005125 0.01318 +P 5.87751 8.79503 -0.0166 0.00257 -0.000548 -0.000414 +P 8.75991 5.87679 5.87238 0.006859 0.001184 -0.00689 +P 5.87679 8.75991 5.87238 0.001184 0.006859 -0.00689 +P 5.93986 5.93986 8.83323 0.009023 0.009023 -0.016211 +P 2.92567 8.77702 8.78215 -0.012776 0.003609 -0.003306 +P 8.77702 2.92567 8.78215 0.003609 -0.012776 -0.003306 +P 8.77637 8.77637 2.9267 0.00998 0.00998 0.004558 +P 2.93747 11.70295 11.6897 -0.013225 -0.004094 8.0e-5 +P 11.70295 2.93747 11.6897 -0.004094 -0.013225 8.0e-5 +P 0.00501 0.00501 2.90246 0.004509 0.004509 0.007486 +P 2.91357 11.70282 5.87313 0.003196 -0.006032 0.001477 +P 11.70282 2.91357 5.87313 -0.006032 0.003196 0.001477 +P 2.91423 5.85345 11.69145 -0.004149 0.008764 -0.00533 +P 0.00524 5.84288 2.9527 0.009803 -0.001953 -0.003683 +P 5.85345 2.91423 11.69145 0.008764 -0.004149 -0.00533 +P 5.84288 0.00524 2.9527 -0.001953 0.009803 -0.003683 +P 2.93582 5.8539 5.87115 -0.008157 0.007656 0.00772 +P 5.8539 2.93582 5.87115 0.007656 -0.008157 0.00772 +P 5.84201 5.84201 2.90269 0.00194 0.00194 0.010718 +P 2.9269 2.9269 8.78221 -0.008596 -0.008596 0.00263 +P 2.92449 8.77937 2.92722 -0.004209 -0.005488 -0.004069 +P 8.77937 2.92449 2.92722 -0.005488 -0.004209 -0.004069 +P 2.92431 2.92431 2.92832 -0.008592 -0.008592 -0.001043 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90556983 stress="-16.99037 -0.00987 -0.0106 -0.00987 -16.99037 -0.0106 -0.0106 -0.0106 -14.4621" pbc="T T T" +In 10.05205 10.05205 10.18838 -0.000762 -0.000762 -0.002772 +In 10.05239 7.50305 7.3709 0.001067 4.6e-5 0.007792 +In 7.50305 10.05239 7.3709 4.6e-5 0.001067 0.007792 +In 7.50523 7.50523 10.19031 -0.003546 -0.003546 -0.006831 +In 1.44032 10.24709 7.34045 -0.001698 -0.003318 -0.00416 +In 1.44026 7.30768 10.22352 -0.004687 0.008087 0.003716 +In 10.24709 1.44032 7.34045 -0.003318 -0.001698 -0.00416 +In 10.25414 7.30259 1.48096 -0.004607 0.002523 0.002255 +In 7.30768 1.44026 10.22352 0.008087 -0.004687 0.003716 +In 7.30259 10.25414 1.48096 0.002523 -0.004607 0.002255 +In 10.25233 10.25233 4.37392 -0.00111 -0.00111 -0.006022 +In 10.24715 4.40943 10.22251 -0.003917 0.001221 0.006204 +In 4.40943 10.24715 10.22251 0.001221 -0.003917 0.006204 +In 7.30188 7.30188 4.37426 0.001501 0.001501 -0.004513 +In 7.30823 4.40855 7.33981 0.0019 0.002556 -0.005244 +In 4.40855 7.30823 7.33981 0.002556 0.0019 -0.005244 +In 1.43374 1.43374 10.23833 0.002526 0.002526 -0.003906 +In 1.45759 10.24064 1.43571 0.001338 0.002251 0.003518 +In 10.24064 1.45759 1.43571 0.002251 0.001338 0.003518 +In 1.4575 7.31759 4.41759 0.001214 -0.0057 -0.005706 +In 1.43399 4.41625 7.32467 -0.00087 -0.000323 0.000517 +In 7.31759 1.4575 4.41759 -0.0057 0.001214 -0.005706 +In 4.41625 1.43399 7.32467 -0.000323 -0.00087 0.000517 +In 7.31663 4.39134 1.43772 -0.000911 -0.001309 0.004783 +In 4.39134 7.31663 1.43772 -0.001309 -0.000911 0.004783 +In 10.23951 4.39094 4.41847 0.006851 -0.001347 -0.004459 +In 4.39094 10.23951 4.41847 -0.001347 0.006851 -0.004459 +In 4.41774 4.41774 10.23992 -0.00377 -0.00377 -0.004348 +In 1.4597 1.4597 4.39205 0.002339 0.002339 0.006143 +In 1.46144 4.38811 1.46417 -0.004493 0.000522 -0.004572 +In 4.38811 1.46144 1.46417 0.000522 -0.004493 -0.004572 +In 4.38754 4.38754 4.39123 -0.000323 -0.000323 0.009447 +P 11.61933 11.61933 8.83081 0.006973 0.006973 -0.014846 +P 11.67744 8.76252 -0.02024 0.003053 0.00039 0.009043 +P 8.76252 11.67744 -0.02024 0.00039 0.003053 0.009043 +P 11.67819 8.79394 5.87463 -0.002639 0.002598 -0.008384 +P 11.61866 5.93773 8.73177 0.008903 -0.008704 0.01319 +P 8.79394 11.67819 5.87463 0.002598 -0.002639 -0.008384 +P 8.79377 5.87822 -0.01895 0.000368 0.002507 0.005253 +P 5.93773 11.61866 8.73177 -0.008704 0.008903 0.01319 +P 5.87822 8.79377 -0.01895 0.002507 0.000368 0.005253 +P 8.76121 5.87765 5.8741 0.004921 0.001093 -0.004981 +P 5.87765 8.76121 5.8741 0.001093 0.004921 -0.004981 +P 5.93766 5.93766 8.83055 -0.001249 -0.001249 -0.011693 +P 2.92494 8.77703 8.78178 -0.005222 0.003972 0.000536 +P 8.77703 2.92494 8.78178 0.003972 -0.005222 0.000536 +P 8.77639 8.77639 2.9272 0.008657 0.008657 0.000836 +P 2.93613 11.70307 11.69077 -0.005874 -0.006573 -0.001575 +P 11.70307 2.93613 11.69077 -0.006573 -0.005874 -0.001575 +P 0.00432 0.00432 2.90352 0.000509 0.000509 0.007087 +P 2.91412 11.70243 5.87217 0.001675 -0.003806 0.001434 +P 11.70243 2.91412 5.87217 -0.003806 0.001675 0.001434 +P 2.91439 5.85385 11.69243 0.000923 0.006849 -0.003256 +P 0.00478 5.84391 2.9517 0.004506 -0.003184 -0.00615 +P 5.85385 2.91439 11.69243 0.006849 0.000923 -0.003256 +P 5.84391 0.00478 2.9517 -0.003184 0.004506 -0.00615 +P 2.93468 5.8547 5.87027 -0.001773 -4.6e-5 0.00523 +P 5.8547 2.93468 5.87027 -4.6e-5 -0.001773 0.00523 +P 5.84334 5.84334 2.90433 -0.002197 -0.002197 0.002336 +P 2.92656 2.92656 8.78257 -0.006351 -0.006351 -0.002745 +P 2.92413 8.77913 2.92705 -0.000369 -0.001465 -0.000705 +P 8.77913 2.92413 2.92705 -0.001465 -0.000369 -0.000705 +P 2.92375 2.92375 2.92796 -0.001696 -0.001696 0.003267 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.9054704 stress="-16.86459 -0.01527 -0.029 -0.01527 -16.86459 -0.029 -0.029 -0.029 -14.53854" pbc="T T T" +In 10.05672 10.05672 10.18183 -0.001466 -0.001466 -0.001087 +In 10.05701 7.49928 7.37711 -0.003388 -0.004458 0.008879 +In 7.49928 10.05701 7.37711 -0.004458 -0.003388 0.008879 +In 7.50112 7.50112 10.18362 -0.002954 -0.002954 -0.005811 +In 1.44187 10.24702 7.34004 -0.009498 -0.002806 -0.012675 +In 1.44219 7.30824 10.22466 -0.01376 0.005345 0.002599 +In 10.24702 1.44187 7.34004 -0.002806 -0.009498 -0.012675 +In 10.25336 7.30367 1.47863 -0.007427 0.002333 0.003195 +In 7.30824 1.44219 10.22466 0.005345 -0.01376 0.002599 +In 7.30367 10.25336 1.47863 0.002333 -0.007427 0.003195 +In 10.25162 10.25162 4.37615 -0.002222 -0.002222 -0.002034 +In 10.24682 4.4076 10.22342 -0.000975 0.002277 0.007678 +In 4.4076 10.24682 10.22342 0.002277 -0.000975 0.007678 +In 7.30216 7.30216 4.37635 0.010807 0.010807 0.000841 +In 7.30859 4.40668 7.33879 0.003035 0.009403 -0.007436 +In 4.40668 7.30859 7.33879 0.009403 0.003035 -0.007436 +In 1.43485 1.43485 10.239 0.00089 0.00089 -0.003356 +In 1.45665 10.24035 1.43633 -0.002371 0.000981 0.002139 +In 10.24035 1.45665 1.43633 0.000981 -0.002371 0.002139 +In 1.45639 7.31784 4.4169 -0.000967 -0.002547 -0.004163 +In 1.43515 4.41503 7.32346 -0.004562 0.002631 0.006062 +In 7.31784 1.45639 4.4169 -0.002547 -0.000967 -0.004163 +In 4.41503 1.43515 7.32346 0.002631 -0.004562 0.006062 +In 7.31692 4.39231 1.43878 -0.000124 0.001219 -0.000392 +In 4.39231 7.31692 1.43878 0.001219 -0.000124 -0.000392 +In 10.23936 4.39221 4.41813 0.00449 -0.001804 -0.008185 +In 4.39221 10.23936 4.41813 -0.001804 0.00449 -0.008185 +In 4.41579 4.41579 10.2416 0.006102 0.006102 -0.012721 +In 1.45885 1.45885 4.39172 0.006941 0.006941 0.007948 +In 1.46092 4.3887 1.46417 -0.003723 -0.004318 -0.001751 +In 4.3887 1.46092 1.46417 -0.004318 -0.003723 -0.001751 +In 4.38857 4.38857 4.39071 -0.010646 -0.010646 0.012118 +P 11.62314 11.62314 8.82839 0.006427 0.006427 -0.017563 +P 11.67672 8.76393 -0.02278 0.001714 0.001258 0.012528 +P 8.76393 11.67672 -0.02278 0.001258 0.001714 0.012528 +P 11.67725 8.7919 5.87726 0.000145 0.013221 -0.013031 +P 11.62179 5.93476 8.73469 0.01369 -0.014327 0.013389 +P 8.7919 11.67725 5.87726 0.013221 0.000145 -0.013031 +P 8.79227 5.87907 -0.02174 0.001423 0.002463 0.011948 +P 5.93476 11.62179 8.73469 -0.014327 0.01369 0.013389 +P 5.87907 8.79227 -0.02174 0.002463 0.001423 0.011948 +P 8.76274 5.87868 5.87614 0.002656 0.000996 -0.002669 +P 5.87868 8.76274 5.87614 0.000996 0.002656 -0.002669 +P 5.93503 5.93503 8.82736 -0.013786 -0.013786 -0.006572 +P 2.92408 8.77705 8.78135 0.003724 0.004382 0.005132 +P 8.77705 2.92408 8.78135 0.004382 0.003724 0.005132 +P 8.77642 8.77642 2.92779 0.007116 0.007116 -0.003617 +P 2.93455 11.70323 11.69203 0.002855 -0.009555 -0.003411 +P 11.70323 2.93455 11.69203 -0.009555 0.002855 -0.003411 +P 0.0035 0.0035 2.90478 -0.004341 -0.004341 0.006658 +P 2.91477 11.70196 5.87103 -0.00011 -0.001179 0.001289 +P 11.70196 2.91477 5.87103 -0.001179 -0.00011 0.001289 +P 2.91458 5.85433 11.69358 0.006948 0.004571 -0.000693 +P 0.00423 5.84512 2.9505 -0.001836 -0.004627 -0.009129 +P 5.85433 2.91458 11.69358 0.004571 0.006948 -0.000693 +P 5.84512 0.00423 2.9505 -0.004627 -0.001836 -0.009129 +P 2.93333 5.85564 5.86924 0.005794 -0.009221 0.002207 +P 5.85564 2.93333 5.86924 -0.009221 0.005794 0.002207 +P 5.84491 5.84491 2.90629 -0.00705 -0.00705 -0.007577 +P 2.92615 2.92615 8.78299 -0.003676 -0.003676 -0.009158 +P 2.92369 8.77885 2.92686 0.004178 0.003296 0.003263 +P 8.77885 2.92369 2.92686 0.003296 0.004178 0.003263 +P 2.92308 2.92308 2.92754 0.006413 0.006413 0.00839 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90574295 stress="-16.75128 -0.0034 -0.01369 -0.0034 -16.75128 -0.01369 -0.01369 -0.01369 -14.59678" pbc="T T T" +In 10.06038 10.06038 10.17644 0.002774 0.002774 0.000367 +In 10.06048 7.49587 7.38284 0.00262 -0.006978 0.007881 +In 7.49587 10.06048 7.38284 -0.006978 0.00262 0.007881 +In 7.49755 7.49755 10.17774 -0.005474 -0.005474 -0.002855 +In 1.44237 10.24673 7.33869 -0.005164 -0.003002 -0.012841 +In 1.44267 7.30911 10.22579 -0.00821 0.002751 0.004737 +In 10.24673 1.44237 7.33869 -0.003002 -0.005164 -0.012841 +In 10.25213 7.30473 1.477 -0.003837 0.001366 0.003812 +In 7.30911 1.44267 10.22579 0.002751 -0.00821 0.004737 +In 7.30473 10.25213 1.477 0.001366 -0.003837 0.003812 +In 10.25087 10.25087 4.3778 -0.000882 -0.000882 -0.002488 +In 10.24648 4.40631 10.22478 -0.002323 0.003745 0.007777 +In 4.40631 10.24648 10.22478 0.003745 -0.002323 0.007777 +In 7.30325 7.30325 4.3781 0.009155 0.009155 -0.002582 +In 7.30913 4.40591 7.33736 0.00429 0.006016 -0.005374 +In 4.40591 7.30913 7.33736 0.006016 0.00429 -0.005374 +In 1.43581 1.43581 10.23927 -0.000804 -0.000804 -0.001263 +In 1.4557 10.24019 1.43699 -0.002739 0.00159 0.004508 +In 10.24019 1.4557 1.43699 0.00159 -0.002739 0.004508 +In 1.45541 7.31784 4.41601 -0.00022 -0.002606 -0.000978 +In 1.43572 4.41425 7.32297 -0.00422 0.000912 0.005581 +In 7.31784 1.45541 4.41601 -0.002606 -0.00022 -0.000978 +In 4.41425 1.43572 7.32297 0.000912 -0.00422 0.005581 +In 7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 +In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 +In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 +In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 +In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 +In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 +In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 +In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 +In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 +P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 +P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 +P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 +P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 +P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 +P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 +P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 +P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 +P 5.87995 8.79117 -0.02305 0.003422 -0.000633 0.008268 +P 8.7642 5.8796 5.87759 0.004433 0.001904 -0.002884 +P 5.8796 8.7642 5.87759 0.001904 0.004433 -0.002884 +P 5.93181 5.93181 8.82426 -0.012194 -0.012194 -0.002836 +P 2.92368 8.77742 8.78141 0.006414 0.001663 0.002128 +P 8.77742 2.92368 8.78141 0.001663 0.006414 0.002128 +P 8.77701 8.77701 2.92799 0.002346 0.002346 -0.00358 +P 2.93349 11.70259 11.69279 0.003274 -0.004355 -0.001757 +P 11.70259 2.93349 11.69279 -0.004355 0.003274 -0.001757 +P 0.00249 0.00249 2.90634 -0.001347 -0.001347 0.005072 +P 2.91529 11.70149 5.87021 0.001871 0.001084 0.000846 +P 11.70149 2.91529 5.87021 0.001084 0.001871 0.000846 +P 2.91528 5.85509 11.69446 0.004792 -0.000564 -0.001414 +P 0.00364 5.84574 2.94881 -0.006041 -0.00067 -0.007713 +P 5.85509 2.91528 11.69446 -0.000564 0.004792 -0.001414 +P 5.84574 0.00364 2.94881 -0.00067 -0.006041 -0.007713 +P 2.93269 5.85568 5.86857 0.003405 -0.007163 0.00106 +P 5.85568 2.93269 5.86857 -0.007163 0.003405 0.00106 +P 5.84562 5.84562 2.90727 -0.00585 -0.00585 -0.00035 +P 2.92553 2.92553 8.78261 0.00148 0.00148 -0.007916 +P 2.92367 8.77888 2.92696 0.004546 0.003693 0.002843 +P 8.77888 2.92367 2.92696 0.003693 0.004546 0.002843 +P 2.92306 2.92306 2.92787 0.005888 0.005888 0.003695 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90573085 stress="-16.57399 0.01539 0.0105 0.01539 -16.57399 0.0105 0.0105 0.0105 -14.69776" pbc="T T T" +In 10.06623 10.06623 10.16781 0.009076 0.009076 0.002675 +In 10.06603 7.49041 7.39201 0.011648 -0.01038 0.006015 +In 7.49041 10.06603 7.39201 -0.01038 0.011648 0.006015 +In 7.49183 7.49183 10.16832 -0.008801 -0.008801 0.002262 +In 1.44316 10.24628 7.33654 0.00159 -0.003359 -0.013168 +In 1.44343 7.31051 10.2276 0.000423 -0.001335 0.008107 +In 10.24628 1.44316 7.33654 -0.003359 0.00159 -0.013168 +In 10.25017 7.30642 1.47439 0.001876 -0.000167 0.00484 +In 7.31051 1.44343 10.2276 -0.001335 0.000423 0.008107 +In 7.30642 10.25017 1.47439 -0.000167 0.001876 0.00484 +In 10.24966 10.24966 4.38044 0.001261 0.001261 -0.003261 +In 10.24593 4.40423 10.22694 -0.004513 0.00627 0.007907 +In 4.40423 10.24593 10.22694 0.00627 -0.004513 0.007907 +In 7.30499 7.30499 4.38091 0.006674 0.006674 -0.007868 +In 7.30999 4.40468 7.33508 0.006324 0.000799 -0.00206 +In 4.40468 7.30999 7.33508 0.000799 0.006324 -0.00206 +In 1.43735 1.43735 10.23971 -0.00361 -0.00361 0.002119 +In 1.45418 10.23994 1.43807 -0.003483 0.002514 0.008313 +In 10.23994 1.45418 1.43807 0.002514 -0.003483 0.008313 +In 1.45385 7.31784 4.41458 0.000824 -0.002685 0.004054 +In 1.43663 4.413 7.32217 -0.0038 -0.001757 0.004896 +In 7.31784 1.45385 4.41458 -0.002685 0.000824 0.004054 +In 4.413 1.43663 7.32217 -0.001757 -0.0038 0.004896 +In 7.3175 4.3946 1.44093 0.000576 0.002196 -0.004552 +In 4.3946 7.3175 1.44093 0.002196 0.000576 -0.004552 +In 10.23996 4.39452 4.41572 0.000235 -0.000914 -0.002687 +In 4.39452 10.23996 4.41572 -0.000914 0.000235 -0.002687 +In 4.41295 4.41295 10.24253 0.004774 0.004774 -0.010947 +In 1.45849 1.45849 4.39267 0.006789 0.006789 -0.00096 +In 1.45906 4.38905 1.4638 0.015523 -0.011759 -0.004821 +In 4.38905 1.45906 1.4638 -0.011759 0.015523 -0.004821 +In 4.38853 4.38853 4.39213 -0.007644 -0.007644 -0.003201 +P 11.63251 11.63251 8.81966 -0.008339 -0.008339 0.003255 +P 11.67557 8.76717 -0.02553 -0.016345 0.005541 0.00495 +P 8.76717 11.67557 -0.02553 0.005541 -0.016345 0.00495 +P 11.67529 8.79034 5.88009 -0.006865 -0.008732 -0.00358 +P 11.63123 5.92554 8.74359 -0.005532 -0.001714 -0.002842 +P 8.79034 11.67529 5.88009 -0.008732 -0.006865 -0.00358 +P 8.78942 5.88136 -0.02514 -0.004021 0.004897 0.002357 +P 5.92554 11.63123 8.74359 -0.001714 -0.005532 -0.002842 +P 5.88136 8.78942 -0.02514 0.004897 -0.004021 0.002357 +P 8.76653 5.88106 5.8799 0.007358 0.003339 -0.003187 +P 5.88106 8.76653 5.8799 0.003339 0.007358 -0.003187 +P 5.92665 5.92665 8.81929 -0.010021 -0.010021 0.002953 +P 2.92303 8.778 8.7815 0.010697 -0.002673 -0.002669 +P 8.778 2.92303 8.7815 -0.002673 0.010697 -0.002669 +P 8.77796 8.77796 2.9283 -0.005292 -0.005292 -0.003552 +P 2.9318 11.70157 11.694 0.003941 0.004 0.000905 +P 11.70157 2.9318 11.694 0.004 0.003941 0.000905 +P 0.00087 0.00087 2.90882 0.003448 0.003448 0.002551 +P 2.91612 11.70073 5.86889 0.00503 0.004722 0.000112 +P 11.70073 2.91612 5.86889 0.004722 0.00503 0.000112 +P 2.91641 5.85629 11.69587 0.001332 -0.008805 -0.002565 +P 0.0027 5.84673 2.94609 -0.012784 0.00565 -0.005462 +P 5.85629 2.91641 11.69587 -0.008805 0.001332 -0.002565 +P 5.84673 0.0027 2.94609 0.00565 -0.012784 -0.005462 +P 2.93167 5.85573 5.8675 -0.000407 -0.003907 -0.000802 +P 5.85573 2.93167 5.8675 -0.003907 -0.000407 -0.000802 +P 5.84676 5.84676 2.90884 -0.003955 -0.003955 0.011199 +P 2.92454 2.92454 8.78199 0.009768 0.009768 -0.005959 +P 2.92364 8.77893 2.92713 0.005136 0.004333 0.002185 +P 8.77893 2.92364 2.92713 0.004333 0.005136 0.002185 +P 2.92301 2.92301 2.9284 0.005042 0.005042 -0.003759 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90402076 stress="-16.23508 0.05304 0.05895 0.05304 -16.23508 0.05895 0.05895 0.05895 -14.92337" pbc="T T T" +In 10.07795 10.07795 10.15056 0.018621 0.018621 0.008546 +In 10.07714 7.4795 7.41036 0.026598 -0.014725 0.001078 +In 7.4795 10.07714 7.41036 -0.014725 0.026598 0.001078 +In 7.48041 7.48041 10.1495 -0.012495 -0.012495 0.014019 +In 1.44475 10.24537 7.33223 0.014578 -0.004265 -0.013233 +In 1.44494 7.31331 10.23122 0.017137 -0.009562 0.014221 +In 10.24537 1.44475 7.33223 -0.004265 0.014578 -0.013233 +In 10.24626 7.30982 1.46918 0.013775 -0.003663 0.00751 +In 7.31331 1.44494 10.23122 -0.009562 0.017137 0.014221 +In 7.30982 10.24626 1.46918 -0.003663 0.013775 0.00751 +In 10.24725 10.24725 4.38571 0.005893 0.005893 -0.005302 +In 10.24483 4.40007 10.23127 -0.009013 0.012248 0.007534 +In 4.40007 10.24483 10.23127 0.012248 -0.009013 0.007534 +In 7.30848 7.30848 4.38653 0.001306 0.001306 -0.019056 +In 7.31171 4.40223 7.33053 0.010449 -0.00898 0.005002 +In 4.40223 7.31171 7.33053 -0.00898 0.010449 0.005002 +In 1.44044 1.44044 10.2406 -0.009997 -0.009997 0.00931 +In 1.45114 10.23943 1.44021 -0.005243 0.004135 0.015708 +In 10.23943 1.45114 1.44021 0.004135 -0.005243 0.015708 +In 1.45072 7.31784 4.41173 0.002731 -0.002668 0.014432 +In 1.43847 4.4105 7.32059 -0.003532 -0.006434 0.003475 +In 7.31784 1.45072 4.41173 -0.002668 0.002731 0.014432 +In 4.4105 1.43847 7.32059 -0.006434 -0.003532 0.003475 +In 7.31822 4.39743 1.44356 0.00163 0.003648 -0.010022 +In 4.39743 7.31822 1.44356 0.003648 0.00163 -0.010022 +In 10.24071 4.39735 4.41276 -0.005157 0.000413 0.004384 +In 4.39735 10.24071 4.41276 0.000413 -0.005157 0.004384 +In 4.40945 4.40945 10.24366 0.003955 0.003955 -0.009002 +In 1.45805 1.45805 4.39384 0.006599 0.006599 -0.011837 +In 1.45677 4.38947 1.46336 0.039256 -0.020955 -0.008654 +In 4.38947 1.45677 1.46336 -0.020955 0.039256 -0.008654 +In 4.38847 4.38847 4.39387 -0.003993 -0.003993 -0.021943 +P 11.64404 11.64404 8.80891 -0.025244 -0.025244 0.027894 +P 11.67415 8.77116 -0.02892 -0.038203 0.011303 -0.004301 +P 8.77116 11.67415 -0.02892 0.011303 -0.038203 -0.004301 +P 11.67288 8.78842 5.88357 -0.014974 -0.036116 0.007985 +P 11.64285 5.91419 8.75456 -0.027895 0.01256 -0.021728 +P 8.78842 11.67288 5.88357 -0.036116 -0.014974 0.007985 +P 8.7859 5.88419 -0.02933 -0.011119 0.007433 -0.009491 +P 5.91419 11.64285 8.75456 0.01256 -0.027895 -0.021728 +P 5.88419 8.7859 -0.02933 0.007433 -0.011119 -0.009491 +P 8.77119 5.88399 5.88452 0.013513 0.005921 -0.003801 +P 5.88399 8.77119 5.88452 0.005921 0.013513 -0.003801 +P 5.91633 5.91633 8.80936 -0.006816 -0.006816 0.013756 +P 2.92174 8.77916 8.78168 0.019229 -0.011295 -0.01227 +P 8.77916 2.92174 8.78168 -0.011295 0.019229 -0.01227 +P 8.77985 8.77985 2.92892 -0.020569 -0.020569 -0.003614 +P 2.92841 11.69953 11.69642 0.005289 0.020935 0.006201 +P 11.69953 2.92841 11.69642 0.020935 0.005289 0.006201 +P -0.00236 -0.00236 2.91379 0.013153 0.013153 -0.002428 +P 2.91779 11.69921 5.86627 0.011324 0.01213 -0.001373 +P 11.69921 2.91779 5.86627 0.01213 0.011324 -0.001373 +P 2.91867 5.8587 11.69869 -0.005645 -0.025409 -0.004926 +P 0.00081 5.84871 2.94066 -0.026239 0.018285 -0.001023 +P 5.8587 2.91867 11.69869 -0.025409 -0.005645 -0.004926 +P 5.84871 0.00081 2.94066 0.018285 -0.026239 -0.001023 +P 2.92963 5.85583 5.86537 -0.00795 0.002515 -0.004538 +P 5.85583 2.92963 5.86537 0.002515 -0.00795 -0.004538 +P 5.84904 5.84904 2.91198 -0.000258 -0.000258 0.034308 +P 2.92256 2.92256 8.78076 0.026552 0.026552 -0.002163 +P 2.92357 8.77903 2.92745 0.006324 0.005629 0.000872 +P 8.77903 2.92357 2.92745 0.005629 0.006324 0.000872 +P 2.92292 2.92292 2.92945 0.003352 0.003352 -0.018574 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90515119 stress="-16.4028 0.03432 0.03473 0.03432 -16.4028 0.03474 0.03473 0.03474 -14.81075" pbc="T T T" +In 10.07212 10.07212 10.15914 0.014282 0.014282 0.005576 +In 10.07162 7.48493 7.40124 0.019575 -0.01289 0.003645 +In 7.48493 10.07162 7.40124 -0.01289 0.019575 0.003645 +In 7.48609 7.48609 10.15886 -0.011001 -0.011001 0.008049 +In 1.44396 10.24582 7.33438 0.008256 -0.003771 -0.013407 +In 1.44419 7.31192 10.22942 0.008948 -0.00544 0.011343 +In 10.24582 1.44396 7.33438 -0.003771 0.008256 -0.013407 +In 10.2482 7.30813 1.47177 0.007718 -0.001777 0.005986 +In 7.31192 1.44419 10.22942 -0.00544 0.008948 0.011343 +In 7.30813 10.2482 1.47177 -0.001777 0.007718 0.005986 +In 10.24845 10.24845 4.38309 0.003511 0.003511 -0.004172 +In 10.24537 4.40214 10.22912 -0.006767 0.009064 0.007887 +In 4.40214 10.24537 10.22912 0.009064 -0.006767 0.007887 +In 7.30675 7.30675 4.38374 0.004122 0.004122 -0.013272 +In 7.31085 4.40345 7.33279 0.008401 -0.004291 0.001328 +In 4.40345 7.31085 7.33279 -0.004291 0.008401 0.001328 +In 1.4389 1.4389 10.24016 -0.006621 -0.006621 0.005646 +In 1.45265 10.23968 1.43914 -0.004398 0.003375 0.012126 +In 10.23968 1.45265 1.43914 0.003375 -0.004398 0.012126 +In 1.45228 7.31784 4.41315 0.001725 -0.002714 0.009122 +In 1.43756 4.41174 7.32138 -0.003545 -0.004258 0.004213 +In 7.31784 1.45228 4.41315 -0.002714 0.001725 0.009122 +In 4.41174 1.43756 7.32138 -0.004258 -0.003545 0.004213 +In 7.31786 4.39602 1.44225 0.001075 0.00297 -0.007169 +In 4.39602 7.31786 1.44225 0.00297 0.001075 -0.007169 +In 10.24034 4.39594 4.41423 -0.002414 -0.000198 0.000719 +In 4.39594 10.24034 4.41423 -0.000198 -0.002414 0.000719 +In 4.41119 4.41119 10.24309 0.004176 0.004176 -0.009973 +In 1.45827 1.45827 4.39326 0.006691 0.006691 -0.00641 +In 1.4579 4.38926 1.46358 0.02738 -0.016369 -0.006751 +In 4.38926 1.4579 1.46358 -0.016369 0.02738 -0.006751 +In 4.3885 4.3885 4.39301 -0.00582 -0.00582 -0.012569 +P 11.6383 11.6383 8.81425 -0.017005 -0.017005 0.01579 +P 11.67485 8.76918 -0.02724 -0.027402 0.008374 0.000272 +P 8.76918 11.67485 -0.02724 0.008374 -0.027402 0.000272 +P 11.67408 8.78938 5.88184 -0.011035 -0.022445 0.002265 +P 11.63707 5.91983 8.74911 -0.01694 0.005618 -0.012492 +P 8.78938 11.67408 5.88184 -0.022445 -0.011035 0.002265 +P 8.78765 5.88278 -0.02725 -0.00754 0.006255 -0.003602 +P 5.91983 11.63707 8.74911 0.005618 -0.01694 -0.012492 +P 5.88278 8.78765 -0.02725 0.006255 -0.00754 -0.003602 +P 8.76887 5.88253 5.88222 0.010403 0.0047 -0.003475 +P 5.88253 8.76887 5.88222 0.0047 0.010403 -0.003475 +P 5.92146 5.92146 8.8143 -0.008228 -0.008228 0.008524 +P 2.92238 8.77858 8.78159 0.014981 -0.007012 -0.007486 +P 8.77858 2.92238 8.78159 -0.007012 0.014981 -0.007486 +P 8.77891 8.77891 2.92861 -0.01297 -0.01297 -0.00356 +P 2.9301 11.70055 11.69522 0.004619 0.012468 0.003579 +P 11.70055 2.9301 11.69522 0.012468 0.004619 0.003579 +P -0.00075 -0.00075 2.91132 0.008297 0.008297 4.4e-5 +P 2.91696 11.69997 5.86757 0.008191 0.008422 -0.000633 +P 11.69997 2.91696 5.86757 0.008422 0.008191 -0.000633 +P 2.91755 5.8575 11.69729 -0.00217 -0.017127 -0.003733 +P 0.00175 5.84772 2.94336 -0.019558 0.011999 -0.003216 +P 5.8575 2.91755 11.69729 -0.017127 -0.00217 -0.003733 +P 5.84772 0.00175 2.94336 0.011999 -0.019558 -0.003216 +P 2.93065 5.85578 5.86643 -0.004213 -0.000668 -0.002679 +P 5.85578 2.93065 5.86643 -0.000668 -0.004213 -0.002679 +P 5.84791 5.84791 2.91042 -0.002072 -0.002072 0.022814 +P 2.92354 2.92354 8.78137 0.018166 0.018166 -0.004024 +P 2.9236 8.77898 2.92729 0.00573 0.004982 0.001531 +P 8.77898 2.9236 2.92729 0.004982 0.00573 0.001531 +P 2.92297 2.92297 2.92893 0.004186 0.004186 -0.011206 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.85053669 stress="-19.87936 -0.19869 0.16567 -0.19869 -19.87936 0.16567 0.16567 0.16567 -14.72939" pbc="T T T" +In 9.97264 9.97264 10.23106 0.036217 0.036217 0.02123 +In 9.97212 7.59017 7.32977 0.044047 -0.080856 -0.003196 +In 7.59017 9.97212 7.32977 -0.080856 0.044047 -0.003196 +In 7.59129 7.59129 10.23185 -0.078194 -0.078194 0.008196 +In 1.42218 10.24653 7.33918 0.039026 -0.026153 0.021189 +In 1.42246 7.31666 10.22187 0.035308 -0.013117 -0.017161 +In 10.24653 1.42218 7.33918 -0.026153 0.039026 0.021189 +In 10.26449 7.29793 1.4992 -0.030799 -0.019441 -0.006638 +In 7.31666 1.42246 10.22187 -0.013117 0.035308 -0.017161 +In 7.29793 10.26449 1.4992 -0.019441 -0.030799 -0.006638 +In 10.2519 10.2519 4.36744 0.061654 0.061654 -0.084461 +In 10.24542 4.41728 10.22211 -0.020939 0.041205 -0.012291 +In 4.41728 10.24542 10.22211 0.041205 -0.020939 -0.012291 +In 7.31049 7.31049 4.36697 -0.094713 -0.094713 -0.07617 +In 7.31703 4.41708 7.33894 -0.020688 0.055682 0.026327 +In 4.41708 7.31703 7.33894 0.055682 -0.020688 0.026327 +In 1.38475 1.38475 10.23465 0.109703 0.109703 -0.03822 +In 1.44498 10.24493 1.44541 0.076276 -0.030738 -0.023691 +In 10.24493 1.44498 1.44541 -0.030738 0.076276 -0.023691 +In 1.4521 7.32528 4.40936 0.054753 -0.06858 0.019491 +In 1.39355 4.44786 7.33686 0.106207 -0.036365 0.023954 +In 7.32528 1.4521 4.40936 -0.06858 0.054753 0.019491 +In 4.44786 1.39355 7.33686 -0.036365 0.106207 0.023954 +In 7.31426 4.39718 1.44155 -0.001867 -0.013245 -0.00933 +In 4.39718 7.31426 1.44155 -0.013245 -0.001867 -0.00933 +In 10.24129 4.3883 4.41375 -0.008004 0.03357 -0.019741 +In 4.3883 10.24129 4.41375 0.03357 -0.008004 -0.019741 +In 4.44655 4.44655 10.22516 -0.067712 -0.067712 -0.058433 +In 1.46918 1.46918 4.39617 0.016123 0.016123 0.056969 +In 1.46482 4.37922 1.45109 0.037917 0.034239 -0.028804 +In 4.37922 1.46482 1.45109 0.034239 0.037917 -0.028804 +In 4.38291 4.38291 4.40248 0.012042 0.012042 0.02617 +P 11.55246 11.55246 8.84495 0.064955 0.064955 -0.009216 +P 11.67222 8.75915 11.70621 0.036309 0.015358 -0.002024 +P 8.75915 11.67222 11.70621 0.015358 0.036309 -0.002024 +P 11.67264 8.80025 5.8553 0.055136 -0.007688 0.033255 +P 11.55361 6.00523 8.71729 0.07216 -0.109037 0.013352 +P 8.80025 11.67264 5.8553 -0.007688 0.055136 0.033255 +P 8.80019 5.88614 11.70596 0.021023 -0.057814 -0.004819 +P 6.00523 11.55361 8.71729 -0.109037 0.07216 0.013352 +P 5.88614 8.80019 11.70596 -0.057814 0.021023 -0.004819 +P 8.76013 5.88645 5.85569 0.026494 -0.084263 0.030319 +P 5.88645 8.76013 5.85569 -0.084263 0.026494 0.030319 +P 6.00409 6.00409 8.84405 -0.100858 -0.100858 -0.019685 +P 2.92242 8.78 8.78065 -0.023089 0.018225 -0.00459 +P 8.78 2.92242 8.78065 0.018225 -0.023089 -0.00459 +P 8.78013 8.78013 2.92777 0.013988 0.013988 -0.041911 +P 2.92892 11.69295 11.69266 -0.002268 0.008268 -0.071199 +P 11.69295 2.92892 11.69266 0.008268 -0.002268 -0.071199 +P 0.01412 0.01412 2.91191 -0.034113 -0.034113 0.042398 +P 2.91665 11.69289 5.87279 -0.044531 0.048153 0.058495 +P 11.69289 2.91665 5.87279 0.048153 -0.044531 0.058495 +P 2.9166 5.86523 11.68749 -0.026959 -0.049983 -0.065238 +P 0.01698 5.8348 2.94626 -0.004338 -0.031047 0.050925 +P 5.86523 2.9166 11.68749 -0.049983 -0.026959 -0.065238 +P 5.8348 0.01698 2.94626 -0.031047 -0.004338 0.050925 +P 2.93122 5.86518 5.87205 -0.034857 -0.043003 0.066304 +P 5.86518 2.93122 5.87205 -0.043003 -0.034857 0.066304 +P 5.83819 5.83819 2.91184 0.024479 0.024479 0.014273 +P 2.9088 2.9088 8.78403 0.057063 0.057063 0.006565 +P 2.92343 8.77914 2.92305 0.002426 0.017538 -0.005212 +P 8.77914 2.92343 2.92305 0.017538 0.002426 -0.005212 +P 2.92755 2.92755 2.92411 -0.010285 -0.010285 0.012935 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512979 stress="-16.32838 0.03225 0.03289 0.03225 -16.32838 0.03289 0.03289 0.03289 -14.85347" pbc="T T T" +In 10.07474 10.07474 10.15583 0.013538 0.013538 0.005421 +In 10.07423 7.48249 7.40496 0.01871 -0.012744 0.002167 +In 7.48249 10.07423 7.40496 -0.012744 0.01871 0.002167 +In 7.48359 7.48359 10.15528 -0.011244 -0.011244 0.008172 +In 1.44445 10.24557 7.33324 0.008221 -0.004266 -0.011357 +In 1.44467 7.31236 10.23037 0.00892 -0.005573 0.010307 +In 10.24557 1.44445 7.33324 -0.004266 0.008221 -0.011357 +In 10.24758 7.30877 1.47086 0.006692 -0.002061 0.005134 +In 7.31236 1.44467 10.23037 -0.005573 0.00892 0.010307 +In 7.30877 10.24758 1.47086 -0.002061 0.006692 0.005134 +In 10.24804 10.24804 4.38405 0.002758 0.002758 -0.004074 +In 10.24502 4.4015 10.23014 -0.006544 0.009276 0.006858 +In 4.4015 10.24502 10.23014 0.009276 -0.006544 0.006858 +In 7.30752 7.30752 4.38458 0.002358 0.002358 -0.011367 +In 7.31137 4.40288 7.33191 0.006902 -0.003236 0.000897 +In 4.40288 7.31137 7.33191 -0.003236 0.006902 0.000897 +In 1.43938 1.43938 10.24045 -0.006299 -0.006299 0.004045 +In 1.45196 10.23965 1.43982 -0.003519 0.002895 0.010593 +In 10.23965 1.45196 1.43982 0.002895 -0.003519 0.010593 +In 1.45169 7.31778 4.41277 0.001651 -0.002781 0.008564 +In 1.43785 4.41116 7.32115 -0.002548 -0.003139 0.004166 +In 7.31778 1.45169 4.41277 -0.002781 0.001651 0.008564 +In 4.41116 1.43785 7.32115 -0.003139 -0.002548 0.004166 +In 7.31803 4.39664 1.44263 -0.000204 0.003058 -0.007002 +In 4.39664 7.31803 1.44263 0.003058 -0.000204 -0.007002 +In 10.24043 4.3965 4.41366 -0.00285 0.000738 0.0021 +In 4.3965 10.24043 4.41366 0.000738 -0.00285 0.0021 +In 4.41058 4.41058 10.24312 0.003961 0.003961 -0.008734 +In 1.45832 1.45832 4.39336 0.006595 0.006595 -0.007147 +In 1.45801 4.38901 1.46335 0.025544 -0.013356 -0.004831 +In 4.38901 1.45801 1.46335 -0.013356 0.025544 -0.004831 +In 4.38837 4.38837 4.3931 -0.00445 -0.00445 -0.01268 +P 11.64025 11.64025 8.81244 -0.016655 -0.016655 0.014986 +P 11.67401 8.77014 -0.02791 -0.025564 0.008114 -0.00132 +P 8.77014 11.67401 -0.02791 0.008114 -0.025564 -0.00132 +P 11.67338 8.78854 5.88258 -0.010745 -0.023204 0.003799 +P 11.63903 5.91769 8.75103 -0.016708 0.006877 -0.01192 +P 8.78854 11.67338 5.88258 -0.023204 -0.010745 0.003799 +P 8.78679 5.88347 -0.02815 -0.007746 0.006637 -0.003985 +P 5.91769 11.63903 8.75103 0.006877 -0.016708 -0.01192 +P 5.88347 8.78679 -0.02815 0.006637 -0.007746 -0.003985 +P 8.77001 5.88321 5.88307 0.009178 0.005313 -0.002796 +P 5.88321 8.77001 5.88307 0.005313 0.009178 -0.002796 +P 5.91924 5.91924 8.8125 -0.006255 -0.006255 0.007293 +P 2.92243 8.77867 8.78148 0.013121 -0.006756 -0.006509 +P 8.77867 2.92243 8.78148 -0.006756 0.013121 -0.006509 +P 8.77902 8.77902 2.92866 -0.012591 -0.012591 -0.004077 +P 2.92952 11.7004 11.69577 0.003962 0.012502 0.004249 +P 11.7004 2.92952 11.69577 0.012502 0.003962 0.004249 +P -0.00123 -0.00123 2.91231 0.009288 0.009288 0.000861 +P 2.91746 11.69984 5.86704 0.007815 0.00916 -0.002075 +P 11.69984 2.91746 5.86704 0.00916 0.007815 -0.002075 +P 2.91795 5.85763 11.69778 -0.00131 -0.017746 -0.003393 +P 0.00098 5.84836 2.94222 -0.015252 0.009828 -0.002951 +P 5.85763 2.91795 11.69778 -0.017746 -0.00131 -0.003393 +P 5.84836 0.00098 2.94222 0.009828 -0.015252 -0.002951 +P 2.93016 5.85579 5.86595 -0.004597 -0.000531 -0.002662 +P 5.85579 2.93016 5.86595 -0.000531 -0.004597 -0.002662 +P 5.84832 5.84832 2.91151 -0.001319 -0.001319 0.021868 +P 2.92352 2.92352 8.78105 0.017191 0.017191 -0.001806 +P 2.92371 8.7791 2.92739 0.004423 0.003523 0.001061 +P 8.7791 2.92371 2.92739 0.003523 0.004423 0.001061 +P 2.92303 2.92303 2.92891 0.003044 0.003044 -0.010947 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90483572 stress="-16.11631 0.02606 0.02693 0.02606 -16.11631 0.02693 0.02693 0.02693 -15.00016" pbc="T T T" +In 10.08261 10.08261 10.14588 0.010927 0.010927 0.004544 +In 10.08205 7.47519 7.41613 0.015905 -0.012161 -0.001169 +In 7.47519 10.08205 7.41613 -0.012161 0.015905 -0.001169 +In 7.4761 7.4761 10.14454 -0.011792 -0.011792 0.007254 +In 1.4459 10.2448 7.32985 0.008274 -0.005866 -0.005641 +In 1.44613 7.3137 10.23323 0.008892 -0.005725 0.007403 +In 10.2448 1.4459 7.32985 -0.005866 0.008274 -0.005641 +In 10.24572 7.31069 1.46811 0.003346 -0.002708 0.002167 +In 7.3137 1.44613 10.23323 -0.005725 0.008892 0.007403 +In 7.31069 10.24572 1.46811 -0.002708 0.003346 0.002167 +In 10.24682 10.24682 4.38694 0.000441 0.000441 -0.003421 +In 10.24395 4.39957 10.2332 -0.006047 0.009789 0.003911 +In 4.39957 10.24395 10.2332 0.009789 -0.006047 0.003911 +In 7.30986 7.30986 4.38712 -0.002705 -0.002705 -0.005104 +In 7.31291 4.40115 7.32928 0.002508 -0.000188 -0.00071 +In 4.40115 7.31291 7.32928 -0.000188 0.002508 -0.00071 +In 1.44082 1.44082 10.24132 -0.005235 -0.005235 -0.000731 +In 1.44987 10.23955 1.44184 -0.001382 0.001254 0.006209 +In 10.23955 1.44987 1.44184 0.001254 -0.001382 0.006209 +In 1.44993 7.31762 4.41162 0.000852 -0.002788 0.006546 +In 1.43872 4.4094 7.32046 0.000278 0.000403 0.004006 +In 7.31762 1.44993 4.41162 -0.002788 0.000852 0.006546 +In 4.4094 1.43872 7.32046 0.000403 0.000278 0.004006 +In 7.31852 4.39851 1.44377 -0.003844 0.003759 -0.006293 +In 4.39851 7.31852 1.44377 0.003759 -0.003844 -0.006293 +In 10.24073 4.39818 4.41193 -0.004177 0.004098 0.005881 +In 4.39818 10.24073 4.41193 0.004098 -0.004177 0.005881 +In 4.40875 4.40875 10.24318 0.003313 0.003313 -0.004786 +In 1.45847 1.45847 4.39366 0.0062 0.0062 -0.009386 +In 1.45832 4.38826 1.46267 0.019789 -0.004252 0.000919 +In 4.38826 1.45832 1.46267 -0.004252 0.019789 0.000919 +In 4.38798 4.38798 4.39337 -0.000357 -0.000357 -0.012804 +P 11.64608 11.64608 8.80699 -0.015318 -0.015318 0.012384 +P 11.67149 8.77303 -0.02991 -0.019898 0.007535 -0.006173 +P 8.77303 11.67149 -0.02991 0.007535 -0.019898 -0.006173 +P 11.67126 8.78602 5.88479 -0.009671 -0.025616 0.008502 +P 11.64493 5.91126 8.75681 -0.015715 0.010394 -0.009989 +P 8.78602 11.67126 5.88479 -0.025616 -0.009671 0.008502 +P 8.78423 5.88554 -0.03087 -0.008527 0.007587 -0.005184 +P 5.91126 11.64493 8.75681 0.010394 -0.015715 -0.009989 +P 5.88554 8.78423 -0.03087 0.007587 -0.008527 -0.005184 +P 8.77343 5.88525 5.88561 0.005708 0.006933 -0.000671 +P 5.88525 8.77343 5.88561 0.006933 0.005708 -0.000671 +P 5.91258 5.91258 8.80709 -0.000505 -0.000505 0.003379 +P 2.92258 8.77894 8.78113 0.007546 -0.00596 -0.003562 +P 8.77894 2.92258 8.78113 -0.00596 0.007546 -0.003562 +P 8.77935 8.77935 2.92882 -0.011438 -0.011438 -0.005628 +P 2.92778 11.69995 11.69743 0.002067 0.012698 0.006223 +P 11.69995 2.92778 11.69743 0.012698 0.002067 0.006223 +P -0.00265 -0.00265 2.91527 0.012293 0.012293 0.003313 +P 2.91895 11.69945 5.86543 0.006611 0.011468 -0.006339 +P 11.69945 2.91895 5.86543 0.011468 0.006611 -0.006339 +P 2.91916 5.85802 11.69923 0.001191 -0.01967 -0.002421 +P -0.00135 5.85028 2.93878 -0.002308 0.003256 -0.002083 +P 5.85802 2.91916 11.69923 -0.01967 0.001191 -0.002421 +P 5.85028 -0.00135 2.93878 0.003256 -0.002308 -0.002083 +P 2.92868 5.85581 5.86452 -0.005692 -0.000206 -0.002573 +P 5.85581 2.92868 5.86452 -0.000206 -0.005692 -0.002573 +P 5.84955 5.84955 2.91478 0.000894 0.000894 0.01898 +P 2.92345 2.92345 8.78007 0.014236 0.014236 0.004897 +P 2.92402 8.77947 2.92768 0.000506 -0.000816 -0.000338 +P 8.77947 2.92402 2.92768 -0.000816 0.000506 -0.000338 +P 2.92324 2.92324 2.92885 -0.000383 -0.000383 -0.010134 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.86765371 stress="-19.74903 -0.06679 0.12854 -0.06679 -19.74903 0.12854 0.12854 0.12854 -14.72469" pbc="T T T" +In 9.97505 9.97505 10.23229 0.045835 0.045835 0.01269 +In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 +In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 +In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 +In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 +In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 +In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 +In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 +In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 +In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 +In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 +In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 +In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 +In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 +In 7.31621 4.41845 7.34051 -0.016397 0.032486 0.022298 +In 4.41845 7.31621 7.34051 0.032486 -0.016397 0.022298 +In 1.39133 1.39133 10.23235 0.078942 0.078942 -0.038385 +In 1.44958 10.2431 1.44397 0.044101 0.00472 -0.015514 +In 10.2431 1.44958 1.44397 0.00472 0.044101 -0.015514 +In 1.45618 7.3225 4.41066 0.02776 -0.059937 0.019773 +In 1.40073 4.44338 7.33929 0.052622 -0.019351 0.008593 +In 7.3225 1.45618 4.41066 -0.059937 0.02776 0.019773 +In 4.44338 1.40073 7.33929 -0.019351 0.052622 0.008593 +In 7.31412 4.39496 1.44054 -0.011712 -0.009605 -0.011298 +In 4.39496 7.31412 1.44054 -0.009605 -0.011712 -0.011298 +In 10.24038 4.38783 4.41331 0.022551 0.018366 0.002689 +In 4.38783 10.24038 4.41331 0.018366 0.022551 0.002689 +In 4.44024 4.44024 10.22091 -0.021987 -0.021987 -0.022745 +In 1.47042 1.47042 4.39934 -0.004683 -0.004683 0.038504 +In 1.46685 4.38024 1.44887 0.011616 0.021112 -0.011921 +In 4.38024 1.46685 1.44887 0.021112 0.011616 -0.011921 +In 4.38305 4.38305 4.40454 0.009336 0.009336 0.019891 +P 11.55601 11.55601 8.8445 0.063548 0.063548 -0.003715 +P 11.67411 8.75985 11.70622 0.029102 -0.008021 -0.001174 +P 8.75985 11.67411 11.70622 -0.008021 0.029102 -0.001174 +P 11.67559 8.79981 5.85701 0.031474 -0.006013 0.00733 +P 11.55765 5.99897 8.71806 0.070755 -0.08218 0.00418 +P 8.79981 11.67559 5.85701 -0.006013 0.031474 0.00733 +P 8.8013 5.88282 11.7058 0.000364 -0.03675 -0.00313 +P 5.99897 11.55765 8.71806 -0.08218 0.070755 0.00418 +P 5.88282 8.8013 11.7058 -0.03675 0.000364 -0.00313 +P 8.76152 5.88172 5.85727 -0.004201 -0.03964 0.00511 +P 5.88172 8.76152 5.85727 -0.03964 -0.004201 0.00511 +P 5.99817 5.99817 8.84294 -0.078398 -0.078398 0.007787 +P 2.9227 8.78094 8.7804 -0.009993 -0.003637 0.000547 +P 8.78094 2.9227 8.7804 -0.003637 -0.009993 0.000547 +P 8.78085 8.78085 2.92555 -0.004853 -0.004853 -0.009261 +P 2.93014 11.69303 11.68833 9.0e-6 0.01994 -0.043359 +P 11.69303 2.93014 11.68833 0.01994 9.0e-6 -0.043359 +P 0.01382 0.01382 2.91257 -0.005985 -0.005985 0.00394 +P 2.91538 11.69476 5.87581 -0.018313 0.035808 0.045008 +P 11.69476 2.91538 5.87581 0.035808 -0.018313 0.045008 +P 2.91628 5.86297 11.68402 -0.01034 -0.036207 -0.049093 +P 0.01657 5.8331 2.94822 0.00625 -0.013758 0.027739 +P 5.86297 2.91628 11.68402 -0.036207 -0.01034 -0.049093 +P 5.8331 0.01657 2.94822 -0.013758 0.00625 0.027739 +P 2.93087 5.86293 5.87642 -0.011581 -0.029563 0.043486 +P 5.86293 2.93087 5.87642 -0.029563 -0.011581 0.043486 +P 5.83784 5.83784 2.91096 0.0053 0.0053 -0.001863 +P 2.91462 2.91462 8.78317 0.010952 0.010952 0.010319 +P 2.92436 8.78003 2.92368 -0.000685 -0.005087 -0.005173 +P 8.78003 2.92436 2.92368 -0.005087 -0.000685 -0.005173 +P 2.92699 2.92699 2.92539 6.0e-6 6.0e-6 -0.001063 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87856975 stress="-19.49782 0.15223 0.07519 0.15223 -19.49782 0.07519 0.07519 0.07519 -14.6799" pbc="T T T" +In 9.9791 9.9791 10.23436 0.062151 0.062151 -0.001771 +In 9.9796 7.57756 7.32899 0.078643 -0.073934 0.004074 +In 7.57756 9.9796 7.32899 -0.073934 0.078643 0.004074 +In 7.57933 7.57933 10.23344 -0.085151 -0.085151 0.002818 +In 1.42885 10.24245 7.3427 -0.022233 0.032747 0.014852 +In 1.42867 7.31547 10.21888 -0.030355 -0.000945 -0.019739 +In 10.24245 1.42885 7.3427 0.032747 -0.022233 0.014852 +In 10.259 7.29637 1.49811 0.056664 -0.022889 -0.009654 +In 7.31547 1.42867 10.21888 -0.000945 -0.030355 -0.019739 +In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 +In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 +In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 +In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 +In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 +In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 +In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 +In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 +In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 +In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 +In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 +In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 +In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 +In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 +In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 +In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 +In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 +In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 +In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 +In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 +In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 +In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 +In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 +P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 +P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 +P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 +P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 +P 11.56444 5.98843 8.71935 0.068645 -0.037 -0.011263 +P 8.79905 11.68055 5.85989 -0.00398 -0.007568 -0.035504 +P 8.80316 5.87723 11.70553 -0.034615 -0.001157 0.000247 +P 5.98843 11.56444 8.71935 -0.037 0.068645 -0.011263 +P 5.87723 8.80316 11.70553 -0.001157 -0.034615 0.000247 +P 8.76386 5.87376 5.85994 -0.054627 0.033919 -0.035856 +P 5.87376 8.76386 5.85994 0.033919 -0.054627 -0.035856 +P 5.98821 5.98821 8.84108 -0.040809 -0.040809 0.054296 +P 2.92319 8.78251 8.77998 0.012373 -0.040828 0.00957 +P 8.78251 2.92319 8.77998 -0.040828 0.012373 0.00957 +P 8.78205 8.78205 2.92182 -0.035968 -0.035968 0.044828 +P 2.93218 11.69317 11.68106 0.003389 0.039587 0.003388 +P 11.69317 2.93218 11.68106 0.039587 0.003389 0.003388 +P 0.01331 0.01331 2.91368 0.041872 0.041872 -0.060115 +P 2.91324 11.69792 5.88087 0.025332 0.015655 0.022983 +P 11.69792 2.91324 5.88087 0.015655 0.025332 0.022983 +P 2.91574 5.85917 11.67819 0.017939 -0.013133 -0.022157 +P 0.01588 5.83025 2.95152 0.024384 0.01523 -0.011005 +P 5.85917 2.91574 11.67819 -0.013133 0.017939 -0.022157 +P 5.83025 0.01588 2.95152 0.01523 0.024384 -0.011005 +P 2.93027 5.85913 5.88377 0.027815 -0.00617 0.004433 +P 5.85913 2.93027 5.88377 -0.00617 0.027815 0.004433 +P 5.83724 5.83724 2.90948 -0.027733 -0.027733 -0.029713 +P 2.92443 2.92443 8.78173 -0.072892 -0.072892 0.013408 +P 2.92594 8.78152 2.92475 -0.006042 -0.043512 -0.005056 +P 8.78152 2.92594 2.92475 -0.043512 -0.006042 -0.005056 +P 2.92605 2.92605 2.92754 0.017355 0.017355 -0.024689 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89025173 stress="-19.18089 0.06042 -0.01857 0.06042 -19.18089 -0.01857 -0.01857 -0.01857 -14.59611" pbc="T T T" +In 9.98538 9.98538 10.23513 0.058272 0.058272 -0.003421 +In 9.98735 7.56875 7.32907 0.068687 -0.062868 0.002521 +In 7.56875 9.98735 7.32907 -0.062868 0.068687 0.002521 +In 7.56989 7.56989 10.23407 -0.067972 -0.067972 0.00124 +In 1.42905 10.24372 7.34474 -0.013385 0.010048 0.003897 +In 1.42815 7.31508 10.21663 -0.008266 -0.010202 -0.003543 +In 10.24372 1.42905 7.34474 0.010048 -0.013385 0.003897 +In 10.26162 7.29428 1.4971 0.017676 -0.008182 0.002247 +In 7.31508 1.42815 10.21663 -0.010202 -0.008266 -0.003543 +In 7.29428 10.26162 1.4971 -0.008182 0.017676 0.002247 +In 10.25992 10.25992 4.35944 0.00151 0.00151 0.017094 +In 10.24206 4.42036 10.21731 0.012336 -0.004637 -0.005299 +In 4.42036 10.24206 10.21731 -0.004637 0.012336 -0.005299 +In 7.29839 7.29839 4.36016 0.002201 0.002201 0.012429 +In 7.31356 4.42125 7.34542 -0.005268 -0.006621 0.005787 +In 4.42125 7.31356 7.34542 -0.006621 -0.005268 0.005787 +In 1.40924 1.40924 10.224 0.004031 0.004031 -0.004716 +In 1.45996 10.24335 1.44028 0.000124 0.031802 -0.007072 +In 10.24335 1.45996 1.44028 0.031802 0.000124 -0.007072 +In 1.46472 7.31249 4.41529 -0.008891 -0.013741 0.011961 +In 1.41511 4.43332 7.34377 -0.022608 0.007489 -0.016624 +In 7.31249 1.46472 4.41529 -0.013741 -0.008891 0.011961 +In 4.43332 1.41511 7.34377 0.007489 -0.022608 -0.016624 +In 7.31173 4.38936 1.43705 -0.024361 -0.0103 -0.010377 +In 4.38936 7.31173 1.43705 -0.0103 -0.024361 -0.010377 +In 10.24353 4.38622 4.41515 0.032653 -0.014649 0.020301 +In 4.38622 10.24353 4.41515 -0.014649 0.032653 0.020301 +In 4.42952 4.42952 10.21398 0.032582 0.032582 0.040344 +In 1.47055 1.47055 4.40755 -0.009167 -0.009167 -0.017004 +In 1.46937 4.38262 1.44472 -0.013075 -0.004985 0.013664 +In 4.38262 1.46937 1.44472 -0.004985 -0.013075 0.013664 +In 4.38374 4.38374 4.4102 -0.003411 -0.003411 -0.012859 +P 11.56899 11.56899 8.84378 0.038789 0.038789 0.019269 +P 11.67991 8.75811 11.70626 0.010338 -0.016693 0.000296 +P 8.75811 11.67991 11.70626 -0.016693 0.010338 0.000296 +P 11.68216 8.79844 5.85855 -0.001016 0.000476 -0.019059 +P 11.57238 5.98117 8.71909 0.034736 -0.00768 -0.018926 +P 8.79844 11.68216 5.85855 0.000476 -0.001016 -0.019059 +P 8.80145 5.87473 11.70543 -0.015084 0.009816 0.000625 +P 5.98117 11.57238 8.71909 -0.00768 0.034736 -0.018926 +P 5.87473 8.80145 11.70543 0.009816 -0.015084 0.000625 +P 8.7609 5.87277 5.85848 -0.031149 0.021939 -0.016777 +P 5.87277 8.7609 5.85848 0.021939 -0.031149 -0.016777 +P 5.98092 5.98092 8.84422 -0.009605 -0.009605 0.025656 +P 2.9243 8.78022 8.78049 0.002781 -0.016978 0.00116 +P 8.78022 2.9243 8.78049 -0.016978 0.002781 0.00116 +P 8.77996 8.77996 2.92347 -0.011982 -0.011982 0.02967 +P 2.93331 11.69611 11.67814 0.006334 0.022364 0.002973 +P 11.69611 2.93331 11.67814 0.022364 0.006334 0.002973 +P 0.01613 0.01613 2.90979 0.02191 0.02191 -0.031803 +P 2.91415 11.70043 5.88474 0.007326 -9.2e-5 0.00508 +P 11.70043 2.91415 5.88474 -9.2e-5 0.007326 0.00508 +P 2.91681 5.85656 11.67405 -0.008369 0.00532 0.002294 +P 0.01735 5.83012 2.95215 0.018384 0.006353 -0.011292 +P 5.85656 2.91681 11.67405 0.00532 -0.008369 0.002294 +P 5.83012 0.01735 2.95215 0.006353 0.018384 -0.011292 +P 2.93204 5.85704 5.88728 0.024648 -0.001785 -0.003768 +P 5.85704 2.93204 5.88728 -0.001785 0.024648 -0.003768 +P 5.83497 5.83497 2.90668 -0.016818 -0.016818 -0.010768 +P 2.92338 2.92338 8.78208 -0.03837 -0.03837 -0.001614 +P 2.92618 8.779 2.92484 -0.006948 -0.017773 0.008475 +P 8.779 2.92618 2.92484 -0.017773 -0.006948 0.008475 +P 2.92691 2.92691 2.92668 0.002007 0.002007 -0.000599 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89468419 stress="-18.81462 -0.03668 -0.12546 -0.03668 -18.81462 -0.12546 -0.12546 -0.12546 -14.49491" pbc="T T T" +In 9.9924 9.9924 10.23599 0.054262 0.054262 -0.006348 +In 9.99602 7.55891 7.32917 0.058066 -0.051403 0.001722 +In 7.55891 9.99602 7.32917 -0.051403 0.058066 0.001722 +In 7.55933 7.55933 10.23479 -0.049458 -0.049458 -0.001443 +In 1.42928 10.24515 7.34702 -0.003574 -0.015265 -0.008191 +In 1.42757 7.31464 10.21412 0.0162 -0.020481 0.014282 +In 10.24515 1.42928 7.34702 -0.015265 -0.003574 -0.008191 +In 10.26456 7.29194 1.49599 -0.025526 0.007921 0.015471 +In 7.31464 1.42757 10.21412 -0.020481 0.0162 0.014282 +In 7.29194 10.26456 1.49599 0.007921 -0.025526 0.015471 +In 10.26333 10.26333 4.36067 -0.022466 -0.022466 -0.018168 +In 10.24231 4.42203 10.21443 0.007552 -0.025894 0.018797 +In 4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 +In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 +In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 +In 4.42183 7.31216 7.34795 -0.006386 -0.001118 -0.004882 +In 1.41688 1.41688 10.21898 -0.024732 -0.024732 0.035694 +In 1.4629 10.24704 1.43887 0.011559 -0.003744 -0.011769 +In 10.24704 1.4629 1.43887 -0.003744 0.011559 -0.011769 +In 1.46661 7.30653 4.418 0.0009 0.021588 0.002632 +In 1.41768 4.43052 7.3442 -0.00188 0.003799 -0.014079 +In 7.30653 1.46661 4.418 0.021588 0.0009 0.002632 +In 4.43052 1.41768 7.3442 0.003799 -0.00188 -0.014079 +In 7.30932 4.38728 1.43504 -0.020263 -0.018035 -0.00565 +In 4.38728 7.30932 1.43504 -0.018035 -0.020263 -0.00565 +In 10.24877 4.38531 4.41804 -0.012711 -0.023168 -0.001234 +In 4.38531 10.24877 4.41804 -0.023168 -0.012711 -0.001234 +In 4.42941 4.42941 10.21422 -0.001517 -0.001517 0.035177 +In 1.46837 1.46837 4.41077 0.023852 0.023852 -0.044069 +In 1.46838 4.38336 1.44426 0.008735 -0.009269 0.010266 +In 4.38336 1.46838 1.44426 -0.009269 0.008735 0.010266 +In 4.38425 4.38425 4.41266 -0.012393 -0.012393 -0.037996 +P 11.57684 11.57684 8.84385 0.014091 0.014091 0.034966 +P 11.68283 8.75487 11.70628 0.00266 0.017174 0.000367 +P 8.75487 11.68283 11.70628 0.017174 0.00266 0.000367 +P 11.68395 8.79775 5.85706 0.006037 0.005261 -0.000713 +P 11.58125 5.97305 8.71881 -0.00347 0.025337 -0.026965 +P 8.79775 11.68395 5.85706 0.005261 0.006037 -0.000713 +P 8.79954 5.87193 11.70531 0.006742 0.022304 0.000771 +P 5.97305 11.58125 8.71881 0.025337 -0.00347 -0.026965 +P 5.87193 8.79954 11.70531 0.022304 0.006742 0.000771 +P 8.7576 5.87167 5.85686 -0.00446 0.008605 0.004889 +P 5.87167 8.7576 5.85686 0.008605 -0.00446 0.004889 +P 5.97277 5.97277 8.84773 0.026429 0.026429 -0.007926 +P 2.92554 8.77767 8.78107 -0.007872 0.009792 -0.008157 +P 8.77767 2.92554 8.78107 0.009792 -0.007872 -0.008157 +P 8.77762 8.77762 2.92531 0.014476 0.014476 0.012693 +P 2.93457 11.6994 11.67489 0.009495 0.003189 0.002583 +P 11.6994 2.93457 11.67489 0.003189 0.009495 0.002583 +P 0.01929 0.01929 2.90544 -0.000141 -0.000141 -9.6e-5 +P 2.91517 11.70323 5.88906 -0.013099 -0.017997 -0.01529 +P 11.70323 2.91517 5.88906 -0.017997 -0.013099 -0.01529 +P 2.91801 5.85365 11.66942 -0.038177 0.026373 0.030105 +P 0.019 5.82998 2.95285 0.011622 -0.003563 -0.011558 +P 5.85365 2.91801 11.66942 0.026373 -0.038177 0.030105 +P 5.82998 0.019 2.95285 -0.003563 0.011622 -0.011558 +P 2.93401 5.8547 5.8912 0.021091 0.003221 -0.013046 +P 5.8547 2.93401 5.8912 0.003221 0.021091 -0.013046 +P 5.83243 5.83243 2.90355 -0.00475 -0.00475 0.010402 +P 2.9222 2.9222 8.78247 0.002194 0.002194 -0.02016 +P 2.92645 8.77619 2.92495 -0.008192 0.010759 0.023252 +P 8.77619 2.92645 2.92495 0.010759 -0.008192 0.023252 +P 2.92787 2.92787 2.92572 -0.014713 -0.014713 0.025842 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89864308 stress="-18.57884 -0.03224 0.00908 -0.03224 -18.57884 0.00908 0.00908 0.00908 -14.42123" pbc="T T T" +In 9.99952 9.99952 10.23571 0.036158 0.036158 -0.006099 +In 10.00402 7.55111 7.32935 0.03386 -0.025519 -0.005103 +In 7.55111 10.00402 7.32935 -0.025519 0.03386 -0.005103 +In 7.55148 7.55148 10.23489 -0.023261 -0.023261 -0.005708 +In 1.42903 10.24425 7.34704 -0.008287 -0.002451 -0.001572 +In 1.42882 7.31267 10.21457 -0.00287 0.004556 0.00152 +In 10.24425 1.42903 7.34704 -0.002451 -0.008287 -0.001572 +In 10.26325 7.29188 1.497 -0.008529 0.015766 0.008865 +In 7.31267 1.42882 10.21457 0.004556 -0.00287 0.00152 +In 7.29188 10.26325 1.497 0.015766 -0.008529 0.008865 +In 10.26245 10.26245 4.35946 -0.003367 -0.003367 -0.007283 +In 10.24306 4.42028 10.21516 0.003503 0.000136 0.001548 +In 4.42028 10.24306 10.21516 0.000136 0.003503 0.001548 +In 7.29497 7.29497 4.35964 0.004796 0.004796 -0.013271 +In 7.3116 4.42145 7.34835 0.006174 0.000857 -0.00479 +In 4.42145 7.3116 7.34835 0.000857 0.006174 -0.00479 +In 1.41718 1.41718 10.22051 -0.006918 -0.006918 0.024059 +In 1.46489 10.24792 1.43736 0.006493 -0.012296 0.001057 +In 10.24792 1.46489 1.43736 -0.012296 0.006493 0.001057 +In 1.4673 7.3065 4.41913 0.001877 0.014354 4.6e-5 +In 1.41835 4.42994 7.34309 0.002626 0.000569 -0.020484 +In 7.3065 1.4673 4.41913 0.014354 0.001877 4.6e-5 +In 4.42994 1.41835 7.34309 0.000569 0.002626 -0.020484 +In 7.30673 4.38499 1.43388 0.013526 -0.004908 0.011557 +In 4.38499 7.30673 1.43388 -0.004908 0.013526 0.011557 +In 10.24935 4.38295 4.41887 -0.017793 0.002512 -0.006868 +In 4.38295 10.24935 4.41887 0.002512 -0.017793 -0.006868 +In 4.42924 4.42924 10.21743 -0.007943 -0.007943 0.020939 +In 1.46978 1.46978 4.40791 0.000157 0.000157 -0.009672 +In 1.46883 4.38278 1.44502 0.004075 -0.0093 0.012688 +In 4.38278 1.46883 1.44502 -0.0093 0.004075 0.012688 +In 4.38331 4.38331 4.41008 -0.004929 -0.004929 -0.016653 +P 11.58066 11.58066 8.84698 0.007206 0.007206 -0.003749 +P 11.68403 8.75533 11.70632 -0.001807 0.006802 0.003066 +P 8.75533 11.68403 11.70632 0.006802 -0.001807 0.003066 +P 11.68507 8.79799 5.85651 -0.006847 0.005128 -0.000361 +P 11.58385 5.97265 8.71631 -0.001148 -0.004033 0.00869 +P 8.79799 11.68507 5.85651 0.005128 -0.006847 -0.000361 +P 8.79952 5.87299 11.70535 0.001847 -0.002853 0.004932 +P 5.97265 11.58385 8.71631 -0.004033 -0.001148 0.00869 +P 5.87299 8.79952 11.70535 -0.002853 0.001847 0.004932 +P 8.75612 5.87208 5.85677 0.008811 -0.001567 -0.001251 +P 5.87208 8.75612 5.85677 -0.001567 0.008811 -0.001251 +P 5.97246 5.97246 8.84817 0.00236 0.00236 -0.012655 +P 2.92524 8.7777 8.78053 -0.004437 0.004544 0.001593 +P 8.7777 2.92524 8.78053 0.004544 -0.004437 0.001593 +P 8.77814 8.77814 2.92704 0.004325 0.004325 -0.002486 +P 2.93583 11.70076 11.67406 0.005258 0.004956 0.013372 +P 11.70076 2.93583 11.67406 0.004956 0.005258 0.013372 +P 0.02031 0.02031 2.90401 -0.008849 -0.008849 0.000944 +P 2.91434 11.70255 5.88912 -0.018355 -0.001557 -0.015237 +P 11.70255 2.91434 5.88912 -0.001557 -0.018355 -0.015237 +P 2.915 5.85505 11.67059 -0.016106 -0.004541 0.022529 +P 0.02058 5.82961 2.95206 -0.005714 -0.003438 0.006229 +P 5.85505 2.915 11.67059 -0.004541 -0.016106 0.022529 +P 5.82961 0.02058 2.95206 -0.003438 -0.005714 0.006229 +P 2.93653 5.85422 5.89132 0.004249 -0.000468 -0.019591 +P 5.85422 2.93653 5.89132 -0.000468 0.004249 -0.019591 +P 5.83117 5.83117 2.90345 -0.000292 -0.000292 -0.00537 +P 2.92201 2.92201 8.7808 0.007669 0.007669 0.003874 +P 2.92581 8.77623 2.92705 -0.000903 0.007613 -0.001596 +P 8.77623 2.92581 2.92705 0.007613 -0.000903 -0.001596 +P 2.92687 2.92687 2.92771 -0.001475 -0.001475 -0.008554 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89917852 stress="-18.45388 -0.02948 0.07747 -0.02948 -18.45388 0.07747 0.07747 0.07747 -14.38187" pbc="T T T" +In 10.00318 10.00318 10.23556 0.027554 0.027554 -0.006077 +In 10.00813 7.54711 7.32945 0.021943 -0.012786 -0.008804 +In 7.54711 10.00813 7.32945 -0.012786 0.021943 -0.008804 +In 7.54745 7.54745 10.23495 -0.010415 -0.010415 -0.007663 +In 1.42891 10.2438 7.34705 -0.010707 0.004053 0.001809 +In 1.42946 7.31166 10.2148 -0.012579 0.017258 -0.005076 +In 10.2438 1.42891 7.34705 0.004053 -0.010707 0.001809 +In 10.26257 7.29185 1.49752 2.8e-5 0.019806 0.005649 +In 7.31166 1.42946 10.2148 0.017258 -0.012579 -0.005076 +In 7.29185 10.26257 1.49752 0.019806 2.8e-5 0.005649 +In 10.26199 10.26199 4.35884 0.00637 0.00637 -0.001784 +In 10.24345 4.41937 10.21553 0.001451 0.013257 -0.00719 +In 4.41937 10.24345 10.21553 0.013257 0.001451 -0.00719 +In 7.29468 7.29468 4.35869 0.004941 0.004941 -0.007085 +In 7.31131 4.42125 7.34855 0.009831 0.004548 -0.004687 +In 4.42125 7.31131 7.34855 0.004548 0.009831 -0.004687 +In 1.41734 1.41734 10.2213 0.002369 0.002369 0.018313 +In 1.46591 10.24837 1.43659 0.004078 -0.016615 0.007524 +In 10.24837 1.46591 1.43659 -0.016615 0.004078 0.007524 +In 1.46766 7.30648 4.41971 0.002516 0.01061 -0.001168 +In 1.4187 4.42964 7.34252 0.00501 -0.001125 -0.023781 +In 7.30648 1.46766 4.41971 0.01061 0.002516 -0.001168 +In 4.42964 1.4187 7.34252 -0.001125 0.00501 -0.023781 +In 7.3054 4.38381 1.43329 0.030721 0.001775 0.020443 +In 4.38381 7.3054 1.43329 0.001775 0.030721 0.020443 +In 10.24965 4.38174 4.4193 -0.020381 0.015439 -0.009743 +In 4.38174 10.24965 4.4193 0.015439 -0.020381 -0.009743 +In 4.42915 4.42915 10.21907 -0.011259 -0.011259 0.013734 +In 1.4705 1.4705 4.40643 -0.012034 -0.012034 0.007905 +In 1.46906 4.38248 1.44541 0.001756 -0.009377 0.013959 +In 4.38248 1.46906 1.44541 -0.009377 0.001756 0.013959 +In 4.38283 4.38283 4.40876 -0.001134 -0.001134 -0.005856 +P 11.58262 11.58262 8.84859 0.003686 0.003686 -0.023762 +P 11.68464 8.75557 11.70635 -0.004134 0.00159 0.004388 +P 8.75557 11.68464 11.70635 0.00159 -0.004134 0.004388 +P 11.68565 8.79811 5.85622 -0.013555 0.005003 -0.000118 +P 11.58518 5.97245 8.71503 0.000474 -0.019309 0.027131 +P 8.79811 11.68565 5.85622 0.005003 -0.013555 -0.000118 +P 8.7995 5.87354 11.70536 -0.000662 -0.015576 0.006955 +P 5.97245 11.58518 8.71503 -0.019309 0.000474 0.027131 +P 5.87354 8.7995 11.70536 -0.015576 -0.000662 0.006955 +P 8.75536 5.87229 5.85672 0.015689 -0.006629 -0.004275 +P 5.87229 8.75536 5.85672 -0.006629 0.015689 -0.004275 +P 5.9723 5.9723 8.8484 -0.010273 -0.010273 -0.015317 +P 2.92509 8.77772 8.78026 -0.002658 0.001861 0.006603 +P 8.77772 2.92509 8.78026 0.001861 -0.002658 0.006603 +P 8.77841 8.77841 2.92792 -0.000928 -0.000928 -0.010317 +P 2.93648 11.70145 11.67363 0.00308 0.005896 0.018948 +P 11.70145 2.93648 11.67363 0.005896 0.00308 0.018948 +P 0.02084 0.02084 2.90327 -0.013266 -0.013266 0.001424 +P 2.91391 11.70219 5.88915 -0.021029 0.006894 -0.01522 +P 11.70219 2.91391 5.88915 0.006894 -0.021029 -0.01522 +P 2.91346 5.85576 11.67118 -0.004758 -0.020469 0.018737 +P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 +P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 +P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 +P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 +P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 +P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 +P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 +P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 +P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 +P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.73601434 stress="-19.84713 0.45483 -0.97796 0.45483 -19.84713 -0.97796 -0.97796 -0.97796 -14.48" pbc="T T T" +In 9.96775 9.96775 10.23021 0.061787 0.061787 0.010717 +In 9.96775 7.59353 7.33107 0.055183 -0.042457 -0.016394 +In 7.59353 9.96775 7.33107 -0.042457 0.055183 -0.016394 +In 7.59353 7.59353 10.23021 -0.028346 -0.028346 0.020668 +In 1.41809 10.24761 7.3374 0.051584 -0.013652 0.022481 +In 1.41809 7.31367 10.22387 0.05522 0.037864 -0.025314 +In 10.24761 1.41809 7.3374 -0.013652 0.051584 0.022481 +In 10.26863 7.29264 1.49974 -0.052365 0.066831 -0.006787 +In 7.31367 1.41809 10.22387 0.037864 0.05522 -0.025314 +In 7.29264 10.26863 1.49974 0.066831 -0.052365 -0.006787 +In 10.26863 10.26863 4.35402 -0.211372 -0.211372 0.169504 +In 10.24761 4.43567 10.22387 -0.027714 -0.232224 -0.022303 +In 4.43567 10.24761 10.22387 -0.232224 -0.027714 -0.022303 +In 7.29264 7.29264 4.35402 0.225442 0.225442 0.163578 +In 7.31367 4.43567 7.3374 0.042494 -0.234742 0.019348 +In 4.43567 7.31367 7.3374 -0.234742 0.042494 0.019348 +In 1.37796 1.37796 10.23703 0.085813 0.085813 -0.030061 +In 1.4399 10.24657 1.4471 0.064106 -0.020797 -0.021413 +In 10.24657 1.4399 1.4471 -0.020797 0.064106 -0.021413 +In 1.4399 7.3147 4.40666 0.154111 0.133632 0.034109 +In 1.37796 4.4758 7.32425 0.197007 -0.352901 0.159263 +In 7.3147 1.4399 4.40666 0.133632 0.154111 0.034109 +In 4.4758 1.37796 7.32425 -0.352901 0.197007 0.159263 +In 7.3147 4.41386 1.4471 -0.005578 -0.210644 -0.07013 +In 4.41386 7.3147 1.4471 -0.210644 -0.005578 -0.07013 +In 10.24657 4.41386 4.40666 -0.066758 -0.322862 0.089585 +In 4.41386 10.24657 4.40666 -0.322862 -0.066758 0.089585 +In 4.4758 4.4758 10.23703 -0.369511 -0.369511 -0.149971 +In 1.46517 1.46517 4.39539 0.050681 0.050681 0.00977 +In 1.46517 4.38859 1.45836 -0.004473 -0.118334 -0.091941 +In 4.38859 1.46517 1.45836 -0.118334 -0.004473 -0.091941 +In 4.38859 4.38859 4.39539 -0.071789 -0.071789 0.089467 +P 11.55235 11.55235 8.84447 0.001419 0.001419 0.006126 +P 11.67319 8.76069 11.70486 -0.012222 -0.019486 0.0171 +P 8.76069 11.67319 11.70486 -0.019486 -0.012222 0.0171 +P 11.67319 8.80058 5.85642 -0.006938 -0.004173 -0.014112 +P 11.55235 6.00892 8.71681 0.015847 -0.046636 0.006067 +P 8.80058 11.67319 5.85642 -0.004173 -0.006938 -0.014112 +P 8.80058 5.88809 11.70486 -0.005001 -0.024593 0.013982 +P 6.00892 11.55235 8.71681 -0.046636 0.015847 0.006067 +P 5.88809 8.80058 11.70486 -0.024593 -0.005001 0.013982 +P 8.76069 5.88809 5.85642 -0.007094 -0.020676 -0.009236 +P 5.88809 8.76069 5.85642 -0.020676 -0.007094 -0.009236 +P 6.00892 6.00892 8.84447 -0.061075 -0.061075 -0.005298 +P 2.90522 8.78064 8.78064 0.217215 -0.008027 0.000119 +P 8.78064 2.90522 8.78064 -0.008027 0.217215 0.000119 +P 8.78064 8.78064 2.92704 -0.006364 -0.006364 0.009139 +P 2.91403 11.69704 11.6977 0.188098 -0.051677 -0.063701 +P 11.69704 2.91403 11.6977 -0.051677 0.188098 -0.063701 +P 11.70432 11.70432 2.93027 0.218706 0.218706 -0.231897 +P 2.90384 11.70117 5.8747 0.161811 -0.104664 -0.024129 +P 11.70117 2.90384 5.8747 -0.104664 0.161811 -0.024129 +P 2.90384 5.8601 11.68657 0.161215 0.064732 0.011631 +P 0.0189 5.83486 2.95529 -0.024342 -0.000748 -0.114028 +P 5.8601 2.90384 11.68657 0.064732 0.161215 0.011631 +P 5.83486 0.0189 2.95529 -0.000748 -0.024342 -0.114028 +P 2.91403 5.86423 5.86357 0.217133 0.011997 0.107073 +P 5.86423 2.91403 5.86357 0.011997 0.217133 0.107073 +P 5.85695 5.85695 2.93027 -0.237053 -0.237053 -0.232838 +P 2.87848 2.87848 8.79757 0.383038 0.383038 -0.171072 +P 2.91448 8.77987 2.91282 0.113084 -0.009218 0.129149 +P 8.77987 2.91448 2.91282 -0.009218 0.113084 0.129149 +P 2.92751 2.92751 2.91767 0.000454 0.000454 0.081327 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90101542 stress="-18.2852 -0.01983 0.01441 -0.01983 -18.2852 0.01441 0.01441 0.01441 -14.27493" pbc="T T T" +In 10.00903 10.00903 10.23484 0.014475 0.014475 -0.004504 +In 10.01382 7.54241 7.32866 0.006656 -0.007575 0.000574 +In 7.54241 10.01382 7.32866 -0.007575 0.006656 0.000574 +In 7.54295 7.54295 10.23424 -0.001898 -0.001898 -0.002382 +In 1.42775 10.2438 7.34723 0.001098 0.00299 -0.003768 +In 1.42878 7.31249 10.2145 -0.002169 0.005629 0.008835 +In 10.2438 1.42775 7.34723 0.00299 0.001098 -0.003768 +In 10.262 7.29377 1.49852 0.0064 -0.000698 -0.004249 +In 7.31249 1.42878 10.2145 0.005629 -0.002169 0.008835 +In 7.29377 10.262 1.49852 -0.000698 0.0064 -0.004249 +In 10.26223 10.26223 4.35812 0.003395 0.003395 9.6e-5 +In 10.24392 4.4199 10.21515 -0.001378 0.000724 0.007491 +In 4.4199 10.24392 10.21515 0.000724 -0.001378 0.007491 +In 7.29493 7.29493 4.35717 -0.001181 -0.001181 0.004659 +In 7.31203 4.42153 7.34827 0.004532 -0.00371 -0.008739 +In 4.42153 7.31203 7.34827 -0.00371 0.004532 -0.008739 +In 1.4177 1.4177 10.22377 0.010555 0.010555 0.00649 +In 1.46719 10.24712 1.43666 -0.004192 -0.002596 0.004159 +In 10.24712 1.46719 1.43666 -0.002596 -0.004192 0.004159 +In 1.46822 7.30751 4.42009 -0.004659 0.006044 -0.00763 +In 1.41949 4.42927 7.33969 0.004535 -0.009667 -0.010901 +In 7.30751 1.46822 4.42009 0.006044 -0.004659 -0.00763 +In 4.42927 1.41949 7.33969 -0.009667 0.004535 -0.010901 +In 7.30727 4.38298 1.43478 0.012589 -0.000252 0.005675 +In 4.38298 7.30727 1.43478 -0.000252 0.012589 0.005675 +In 10.24791 4.38221 4.41871 -0.003466 0.002537 -0.001604 +In 4.38221 10.24791 4.41871 0.002537 -0.003466 -0.001604 +In 4.42797 4.42797 10.22184 -0.003957 -0.003957 0.008796 +In 1.46994 1.46994 4.40594 -0.010284 -0.010284 -0.009163 +In 1.46943 4.3813 1.44712 -0.010908 0.004893 0.013519 +In 4.3813 1.46943 1.44712 0.004893 -0.010908 0.013519 +In 4.3823 4.3823 4.40704 0.003463 0.003463 -0.009579 +P 11.58468 11.58468 8.84764 0.007575 0.007575 -0.015005 +P 11.68476 8.75593 11.70679 -0.004262 0.002973 0.001922 +P 8.75593 11.68476 11.70679 0.002973 -0.004262 0.001922 +P 11.68481 8.79871 5.85597 -0.003421 0.001606 -0.00245 +P 11.58637 5.97037 8.71659 0.012037 -0.018148 0.009886 +P 8.79871 11.68481 5.85597 0.001606 -0.003421 -0.00245 +P 8.79943 5.87249 11.70606 0.003382 -0.003799 0.004737 +P 5.97037 11.58637 8.71659 -0.018148 0.012037 0.009886 +P 5.87249 8.79943 11.70606 -0.003799 0.003382 0.004737 +P 8.75625 5.87181 5.85625 0.005133 0.00253 -0.004385 +P 5.87181 8.75625 5.85625 0.00253 0.005133 -0.004385 +P 5.97115 5.97115 8.84709 -0.021773 -0.021773 -0.007243 +P 2.9247 8.77792 8.78067 -0.000945 0.003755 0.000795 +P 8.77792 2.9247 8.78067 0.003755 -0.000945 0.000795 +P 8.77855 8.77855 2.92768 0.000828 0.000828 0.000179 +P 2.93734 11.70263 11.67512 -0.000754 -0.010138 0.010965 +P 11.70263 2.93734 11.67512 -0.010138 -0.000754 0.010965 +P 0.01999 0.01999 2.90278 -0.006975 -0.006975 -0.007321 +P 2.91148 11.70257 5.88768 0.000675 -0.008162 -0.009837 +P 11.70257 2.91148 5.88768 -0.008162 0.000675 -0.009837 +P 2.91166 5.85437 11.67354 0.00448 0.003047 0.008303 +P 0.02065 5.82894 2.9528 -0.009266 0.008208 0.008242 +P 5.85437 2.91166 11.67354 0.003047 0.00448 0.008303 +P 5.82894 0.02065 2.9528 0.008208 -0.009266 0.008242 +P 2.93851 5.85353 5.88918 -0.002576 0.00743 -0.011093 +P 5.85353 2.93851 5.88918 0.00743 -0.002576 -0.011093 +P 5.83017 5.83017 2.90203 0.006686 0.006686 -0.005617 +P 2.92286 2.92286 8.7808 0.000893 0.000893 0.005638 +P 2.92548 8.77686 2.92766 -0.00103 0.001313 -0.002974 +P 8.77686 2.92548 2.92766 0.001313 -0.00103 -0.002974 +P 2.92646 2.92646 2.92702 -0.003224 -0.003224 1.2e-5 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90127121 stress="-18.19404 -0.01504 -0.01964 -0.01504 -18.19404 -0.01964 -0.01964 -0.01964 -14.21727" pbc="T T T" +In 10.01218 10.01218 10.23445 0.007189 0.007189 -0.003562 +In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 +In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 +In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 +In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 +In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 +In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 +In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 +In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 +In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 +In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 +In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 +In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 +In 7.29506 7.29506 4.35636 -0.004494 -0.004494 0.011031 +In 7.31241 4.42168 7.34811 0.001676 -0.00806 -0.010925 +In 4.42168 7.31241 7.34811 -0.00806 0.001676 -0.010925 +In 1.4179 1.4179 10.2251 0.014902 0.014902 -3.9e-5 +In 1.46788 10.24646 1.43669 -0.008695 0.004963 0.002332 +In 10.24646 1.46788 1.43669 0.004963 -0.008695 0.002332 +In 1.46851 7.30806 4.42029 -0.008543 0.003507 -0.011142 +In 1.41991 4.42908 7.33818 0.004326 -0.014289 -0.004132 +In 7.30806 1.46851 4.42029 0.003507 -0.008543 -0.011142 +In 4.42908 1.41991 7.33818 -0.014289 0.004326 -0.004132 +In 7.30828 4.38253 1.43558 0.00271 -0.001212 -0.002368 +In 4.38253 7.30828 1.43558 -0.001212 0.00271 -0.002368 +In 10.24697 4.38246 4.4184 0.005673 -0.004384 0.002729 +In 4.38246 10.24697 4.4184 -0.004384 0.005673 0.002729 +In 4.42733 4.42733 10.22333 3.0e-6 3.0e-6 0.005904 +In 1.46964 1.46964 4.40568 -0.009351 -0.009351 -0.018293 +In 1.46963 4.38067 1.44804 -0.017754 0.012622 0.013248 +In 4.38067 1.46963 1.44804 0.012622 -0.017754 0.013248 +In 4.38202 4.38202 4.40612 0.006018 0.006018 -0.011394 +P 11.58578 11.58578 8.84713 0.009823 0.009823 -0.010342 +P 11.68483 8.75613 11.70703 -0.004394 0.003717 0.000579 +P 8.75613 11.68483 11.70703 0.003717 -0.004394 0.000579 +P 11.68437 8.79903 5.85583 0.001967 -0.000198 -0.003669 +P 11.58702 5.96926 8.71743 0.018379 -0.017576 0.000649 +P 8.79903 11.68437 5.85583 -0.000198 0.001967 -0.003669 +P 8.79939 5.87192 11.70643 0.005544 0.002545 0.003532 +P 5.96926 11.58702 8.71743 -0.017576 0.018379 0.000649 +P 5.87192 8.79939 11.70643 0.002545 0.005544 0.003532 +P 8.75672 5.87156 5.85601 -0.000568 0.00752 -0.004356 +P 5.87156 8.75672 5.85601 0.00752 -0.000568 -0.004356 +P 5.97053 5.97053 8.84639 -0.028058 -0.028058 -0.002978 +P 2.92449 8.77802 8.78089 -2.0e-5 0.004775 -0.002308 +P 8.77802 2.92449 8.78089 0.004775 -2.0e-5 -0.002308 +P 8.77863 8.77863 2.92754 0.001767 0.001767 0.005903 +P 2.9378 11.70327 11.67592 -0.002823 -0.018786 0.006691 +P 11.70327 2.9378 11.67592 -0.018786 -0.002823 0.006691 +P 0.01953 0.01953 2.90251 -0.003599 -0.003599 -0.012046 +P 2.91018 11.70277 5.88689 0.012351 -0.016284 -0.006879 +P 11.70277 2.91018 5.88689 -0.016284 0.012351 -0.006879 +P 2.9107 5.85362 11.6748 0.009453 0.015714 0.002699 +P 0.02025 5.82868 2.95342 -0.006405 0.014408 0.004457 +P 5.85362 2.9107 11.6748 0.015714 0.009453 0.002699 +P 5.82868 0.02025 2.95342 0.014408 -0.006405 0.004457 +P 2.93888 5.85329 5.888 -0.001599 0.012692 -0.00471 +P 5.85329 2.93888 5.888 0.012692 -0.001599 -0.00471 +P 5.82998 5.82998 2.90129 0.009198 0.009198 -0.001399 +P 2.92337 2.92337 8.78125 -0.004245 -0.004245 -4.3e-5 +P 2.92547 8.77719 2.9274 -0.003123 -0.001224 0.003206 +P 8.77719 2.92547 2.9274 -0.001224 -0.003123 0.003206 +P 2.92651 2.92651 2.9261 -0.007892 -0.007892 0.014291 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90242226 stress="-18.05912 -0.01673 -0.01897 -0.01673 -18.05912 -0.01897 -0.01897 -0.01897 -14.13388" pbc="T T T" +In 10.01649 10.01649 10.23363 0.001864 0.001864 -0.007642 +In 10.02013 7.53654 7.32839 0.000332 -0.00379 0.013031 +In 7.53654 10.02013 7.32839 -0.00379 0.000332 0.013031 +In 7.53813 7.53813 10.23348 -0.002642 -0.002642 -0.005562 +In 1.42724 10.24407 7.3467 0.009475 -0.003671 -0.007015 +In 1.42837 7.31335 10.21593 0.00727 -0.002098 0.005995 +In 10.24407 1.42724 7.3467 -0.003671 0.009475 -0.007015 +In 10.26241 7.29468 1.49862 -0.001613 -0.003596 -0.004555 +In 7.31335 1.42837 10.21593 -0.002098 0.00727 0.005995 +In 7.29468 10.26241 1.49862 -0.003596 -0.001613 -0.004555 +In 10.26269 10.26269 4.35743 -0.003075 -0.003075 0.001936 +In 10.24415 4.41984 10.21639 -0.004121 -0.006918 0.005915 +In 4.41984 10.24415 10.21639 -0.006918 -0.004121 0.005915 +In 7.29472 7.29472 4.35664 0.001462 0.001462 0.005386 +In 7.31303 4.42097 7.34675 0.00126 -0.006342 -0.004075 +In 4.42097 7.31303 7.34675 -0.006342 0.00126 -0.004075 +In 1.41974 1.41974 10.22659 0.008228 0.008228 0.002348 +In 1.46771 10.24624 1.43699 -0.008078 0.000122 0.000902 +In 10.24624 1.46771 1.43699 0.000122 -0.008078 0.000902 +In 1.46792 7.30906 4.41931 -0.005906 0.002945 -0.003276 +In 1.42086 4.4273 7.33602 0.007385 -0.008709 -0.002182 +In 7.30906 1.46792 4.41931 0.002945 -0.005906 -0.003276 +In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 +In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 +In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 +In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 +In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 +In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 +In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 +In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 +In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 +In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 +P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 +P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 +P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 +P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 +P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 +P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 +P 8.79994 5.87156 11.70724 -0.000197 0.007096 -0.001755 +P 5.9661 11.58973 8.71844 -0.008751 0.014138 -0.001115 +P 5.87156 8.79994 11.70724 0.007096 -0.000197 -0.001755 +P 8.75719 5.87209 5.85525 -0.003313 0.002321 0.001889 +P 5.87209 8.75719 5.85525 0.002321 -0.003313 0.001889 +P 5.96679 5.96679 8.84527 -0.011702 -0.011702 -0.002478 +P 2.92425 8.77866 8.78088 9.0e-6 0.000245 0.000646 +P 8.77866 2.92425 8.78088 0.000245 9.0e-6 0.000646 +P 8.7789 8.7789 2.92804 -0.001685 -0.001685 -0.002009 +P 2.93801 11.70194 11.67755 -0.004553 -0.004213 0.003727 +P 11.70194 2.93801 11.67755 -0.004213 -0.004553 0.003727 +P 0.01862 0.01862 2.90091 -0.002228 -0.002228 -0.006022 +P 2.91005 11.70123 5.88525 0.005266 -0.000725 -0.005569 +P 11.70123 2.91005 5.88525 -0.000725 0.005266 -0.005569 +P 2.91064 5.85449 11.67652 0.003358 0.005998 0.004885 +P 0.01912 5.82995 2.95459 -0.00489 0.008238 0.001661 +P 5.85449 2.91064 11.67652 0.005998 0.003358 0.004885 +P 5.82995 0.01912 2.95459 0.008238 -0.00489 0.001661 +P 2.93912 5.85441 5.88616 -0.006018 0.002265 -0.004335 +P 5.85441 2.93912 5.88616 0.002265 -0.006018 -0.004335 +P 5.83076 5.83076 2.90032 0.00661 0.00661 -0.002646 +P 2.92348 2.92348 8.78176 -0.002272 -0.002272 -0.005143 +P 2.92513 8.77742 2.92746 -0.00364 0.002423 0.003977 +P 8.77742 2.92513 2.92746 0.002423 -0.00364 0.003977 +P 2.92571 2.92571 2.92662 -0.004632 -0.004632 0.007807 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90277884 stress="-17.94572 -0.01807 -0.01912 -0.01807 -17.94572 -0.01912 -0.01912 -0.01912 -14.06441" pbc="T T T" +In 10.0201 10.0201 10.23294 -0.002482 -0.002482 -0.011143 +In 10.02285 7.53374 7.32851 0.00192 -0.002979 0.019298 +In 7.53374 10.02285 7.32851 -0.002979 0.00192 0.019298 +In 7.53611 7.53611 10.23316 -0.007084 -0.007084 -0.01067 +In 1.42734 10.2443 7.34618 0.011251 -0.008752 -0.007314 +In 1.42834 7.31371 10.21727 0.010554 -0.00342 -0.002479 +In 10.2443 1.42734 7.34618 -0.008752 0.011251 -0.007314 +In 10.26302 7.29458 1.49825 -0.011107 0.003105 -0.000444 +In 7.31371 1.42834 10.21727 -0.00342 0.010554 -0.002479 +In 7.29458 10.26302 1.49825 0.003105 -0.011107 -0.000444 +In 10.26297 10.26297 4.35716 -0.007117 -0.007117 0.002598 +In 10.24412 4.41956 10.2176 -0.005121 -0.007744 -0.001909 +In 4.41956 10.24412 10.2176 -0.007744 -0.005121 -0.001909 +In 7.29443 7.29443 4.35688 0.006356 0.006356 0.00085 +In 7.31354 4.42038 7.34562 0.000844 -0.004923 0.001596 +In 4.42038 7.31354 7.34562 -0.004923 0.000844 0.001596 +In 1.42128 1.42128 10.22783 0.002705 0.002705 0.004235 +In 1.46756 10.24607 1.43724 -0.007741 -0.003817 -0.000231 +In 10.24607 1.46756 1.43724 -0.003817 -0.007741 -0.000231 +In 1.46742 7.3099 4.41849 -0.003795 0.002372 0.003194 +In 1.42165 4.42582 7.33422 0.009953 -0.004154 -0.000622 +In 7.3099 1.46742 4.41849 0.002372 -0.003795 0.003194 +In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 +In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 +In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 +In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 +In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 +In 4.42603 4.42603 10.22757 -0.005119 -0.005119 0.003834 +In 1.46716 1.46716 4.40148 -0.007829 -0.007829 0.008232 +In 1.4665 4.38188 1.45257 -0.003972 0.013038 -0.00491 +In 4.38188 1.4665 1.45257 0.013038 -0.003972 -0.00491 +In 4.38264 4.38264 4.40195 0.008566 0.008566 0.005194 +P 11.59001 11.59001 8.84402 0.015318 0.015318 0.00871 +P 11.68409 8.75727 0.00013 0.000985 0.004018 -0.004817 +P 8.75727 11.68409 0.00013 0.004018 0.000985 -0.004817 +P 11.68384 8.79966 5.85482 0.007372 -0.002074 0.005408 +P 11.59201 5.96346 8.71929 0.01065 -0.001435 -0.002547 +P 8.79966 11.68384 5.85482 -0.002074 0.007372 0.005408 +P 8.80041 5.87126 0.00039 -0.004979 0.010916 -0.006138 +P 5.96346 11.59201 8.71929 -0.001435 0.01065 -0.002547 +P 5.87126 8.80041 0.00039 0.010916 -0.004979 -0.006138 +P 8.75759 5.87254 5.85463 -0.005647 -0.001958 0.007156 +P 5.87254 8.75759 5.85463 -0.001958 -0.005647 0.007156 +P 5.96366 5.96366 8.84434 0.001868 0.001868 -0.002163 +P 2.92405 8.77919 8.78088 4.0e-5 -0.003529 0.003127 +P 8.77919 2.92405 8.78088 -0.003529 4.0e-5 0.003127 +P 8.77913 8.77913 2.92845 -0.004573 -0.004573 -0.008558 +P 2.93819 11.70082 11.67891 -0.005976 0.007967 0.001257 +P 11.70082 2.93819 11.67891 0.007967 -0.005976 0.001257 +P 0.01787 0.01787 2.89956 -0.0011 -0.0011 -0.00101 +P 2.90995 11.69993 5.88389 -0.000653 0.012256 -0.004424 +P 11.69993 2.90995 5.88389 0.012256 -0.000653 -0.004424 +P 2.9106 5.85522 11.67795 -0.001734 -0.002054 0.006711 +P 0.01816 5.83102 2.95558 -0.003637 0.003095 -0.000664 +P 5.85522 2.9106 11.67795 -0.002054 -0.001734 0.006711 +P 5.83102 0.01816 2.95558 0.003095 -0.003637 -0.000664 +P 2.93932 5.85534 5.88462 -0.009694 -0.006438 -0.004021 +P 5.85534 2.93932 5.88462 -0.006438 -0.009694 -0.004021 +P 5.83142 5.83142 2.8995 0.004445 0.004445 -0.003684 +P 2.92357 2.92357 8.78219 -0.000625 -0.000625 -0.009434 +P 2.92484 8.77762 2.92751 -0.004107 0.005481 0.004669 +P 8.77762 2.92484 2.92751 0.005481 -0.004107 0.004669 +P 2.92504 2.92504 2.92706 -0.001914 -0.001914 0.002453 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90337856 stress="-17.87157 -0.01476 0.01199 -0.01476 -17.87157 0.01199 0.01199 0.01199 -14.05825" pbc="T T T" +In 10.02209 10.02209 10.23109 0.002168 0.002168 -0.014725 +In 10.02484 7.53157 7.33104 0.005098 -0.001873 0.013548 +In 7.53157 10.02484 7.33104 -0.001873 0.005098 0.013548 +In 7.53392 7.53392 10.2316 -0.007174 -0.007174 -0.01524 +In 1.42883 10.24333 7.34492 0.005105 0.007752 0.002472 +In 1.42965 7.31351 10.21781 0.00177 -0.00302 -2.3e-5 +In 10.24333 1.42883 7.34492 0.007752 0.005105 0.002472 +In 10.262 7.2949 1.49796 -0.000748 0.005946 -0.004577 +In 7.31351 1.42965 10.21781 -0.00302 0.00177 -2.3e-5 +In 7.2949 10.262 1.49796 0.005946 -0.000748 -0.004577 +In 10.26225 10.26225 4.35733 -0.00399 -0.00399 0.003377 +In 10.24346 4.4184 10.21814 0.005806 0.000219 -0.001079 +In 4.4184 10.24346 10.21814 0.000219 0.005806 -0.001079 +In 7.29505 7.29505 4.35714 0.003306 0.003306 0.001597 +In 7.31398 4.41938 7.34509 -0.008798 -0.006762 0.00113 +In 4.41938 7.31398 7.34509 -0.006762 -0.008798 0.00113 +In 1.42261 1.42261 10.22917 0.003418 0.003418 0.000599 +In 1.46649 10.24547 1.43737 -0.001437 0.000101 -0.001861 +In 10.24547 1.46649 1.43737 0.000101 -0.001437 -0.001861 +In 1.46663 7.31074 4.41837 -0.000814 -0.000741 0.001453 +In 1.42342 4.42434 7.33299 0.00169 -0.001066 -0.001244 +In 7.31074 1.46663 4.41837 -0.000741 -0.000814 0.001453 +In 4.42434 1.42342 7.33299 -0.001066 0.00169 -0.001244 +In 7.31084 4.38225 1.43667 0.004748 0.002269 0.000954 +In 4.38225 7.31084 1.43667 0.002269 0.004748 0.000954 +In 10.24562 4.38243 4.41785 0.000603 0.002481 0.003245 +In 4.38243 10.24562 4.41785 0.002481 0.000603 0.003245 +In 4.425 4.425 10.22929 -0.003944 -0.003944 -0.001052 +In 1.46544 1.46544 4.4013 0.000254 0.000254 -0.001913 +In 1.46508 4.38389 1.45327 0.002575 -0.004997 0.003091 +In 4.38389 1.46508 1.45327 -0.004997 0.002575 0.003091 +In 4.3839 4.3839 4.40139 -0.000892 -0.000892 -0.001748 +P 11.59319 11.59319 8.84422 0.004569 0.004569 -0.00862 +P 11.684 8.75811 -0.0003 -0.002519 -0.007305 -0.007619 +P 8.75811 11.684 -0.0003 -0.007305 -0.002519 -0.007619 +P 11.68462 8.79958 5.8552 -0.008866 -0.003422 0.007826 +P 11.59481 5.96158 8.7195 0.003035 -0.005648 0.00461 +P 8.79958 11.68462 5.8552 -0.003422 -0.008866 0.007826 +P 8.80008 5.87245 5.0e-5 -0.004216 0.000863 -0.010524 +P 5.96158 11.59481 8.7195 -0.005648 0.003035 0.00461 +P 5.87245 8.80008 5.0e-5 0.000863 -0.004216 -0.010524 +P 8.75713 5.87258 5.85513 0.00174 0.000485 0.007459 +P 5.87258 8.75713 5.85513 0.000485 0.00174 0.007459 +P 5.96189 5.96189 8.84347 0.001047 0.001047 -0.001775 +P 2.92393 8.77909 8.78127 0.002468 -0.00513 -0.000493 +P 8.77909 2.92393 8.78127 -0.00513 0.002468 -0.000493 +P 8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 +P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 +P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 +P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 +P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 +P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 +P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 +P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 +P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 +P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 +P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 +P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 +P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 +P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 +P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 +P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 +P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" +In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 +In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 +In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 +In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 +In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 +In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 +In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 +In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 +In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 +In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 +In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 +In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 +In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 +In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 +In 7.31412 4.41904 7.34491 -0.012004 -0.007364 0.00099 +In 4.41904 7.31412 7.34491 -0.007364 -0.012004 0.00099 +In 1.42305 1.42305 10.22961 0.003671 0.003671 -0.000606 +In 1.46613 10.24527 1.43741 0.000658 0.001403 -0.002404 +In 10.24527 1.46613 1.43741 0.001403 0.000658 -0.002404 +In 1.46636 7.31102 4.41833 0.000188 -0.001798 0.00087 +In 1.42401 4.42385 7.33258 -0.001063 -2.8e-5 -0.001439 +In 7.31102 1.46636 4.41833 -0.001798 0.000188 0.00087 +In 4.42385 1.42401 7.33258 -2.8e-5 -0.001063 -0.001439 +In 7.31083 4.38255 1.43664 0.008413 -0.000188 0.002392 +In 4.38255 7.31083 1.43664 -0.000188 0.008413 0.002392 +In 10.24544 4.38254 4.41771 0.00165 0.002204 0.005381 +In 4.38254 10.24544 4.41771 0.002204 0.00165 0.005381 +In 4.42465 4.42465 10.22987 -0.003567 -0.003567 -0.002659 +In 1.46487 1.46487 4.40124 0.002933 0.002933 -0.005259 +In 1.46461 4.38456 1.45351 0.004742 -0.010981 0.005711 +In 4.38456 1.46461 1.45351 -0.010981 0.004742 0.005711 +In 4.38432 4.38432 4.4012 -0.004016 -0.004016 -0.004011 +P 11.59425 11.59425 8.84428 0.001035 0.001035 -0.014445 +P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 +P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 +P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 +P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 +P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 +P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 +P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 +P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 +P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 +P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 +P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 +P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 +P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 +P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 +P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 +P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 +P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 +P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 +P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 +P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 +P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 +P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 +P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 +P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 +P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 +P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 +P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 +P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 +P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 +P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" +In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 +In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 +In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 +In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 +In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 +In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 +In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 +In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 +In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 +In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 +In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 +In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 +In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 +In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 +In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 +In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 +In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 +In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 +In 10.24497 1.46541 1.43728 -0.000189 0.001102 -0.003603 +In 1.4658 7.31146 4.41833 -0.000963 -0.000225 0.000198 +In 1.42519 4.42277 7.33155 -0.002701 0.004212 0.001939 +In 7.31146 1.4658 4.41833 -0.000225 -0.000963 0.000198 +In 4.42277 1.42519 7.33155 0.004212 -0.002701 0.001939 +In 7.31159 4.38318 1.43681 0.00437 0.000668 0.000135 +In 4.38318 7.31159 1.43681 0.000668 0.00437 0.000135 +In 10.24519 4.38298 4.4179 -0.00117 0.003173 0.003718 +In 4.38298 10.24519 4.4179 0.003173 -0.00117 0.003718 +In 4.42356 4.42356 10.23087 0.002927 0.002927 -0.003959 +In 1.4639 1.4639 4.40061 0.007508 0.007508 -0.007032 +In 1.46403 4.38498 1.45456 0.005048 -0.007629 0.005867 +In 4.38498 1.46403 1.45456 -0.007629 0.005048 0.005867 +In 4.38486 4.38486 4.40041 -0.005176 -0.005176 -0.004185 +P 11.59666 11.59666 8.84305 -0.00182 -0.00182 -0.010304 +P 11.68355 8.75795 -0.00158 -0.003029 -0.003342 -0.009424 +P 8.75795 11.68355 -0.00158 -0.003342 -0.003029 -0.009424 +P 11.68408 8.79912 5.85644 -0.008694 0.000162 0.009234 +P 11.59784 5.95892 8.7204 -8.5e-5 -0.005694 0.005677 +P 8.79912 11.68408 5.85644 0.000162 -0.008694 0.009234 +P 8.79935 5.87348 -0.00146 0.000834 -0.003208 -0.008939 +P 5.95892 11.59784 8.7204 -0.005694 -8.5e-5 0.005677 +P 5.87348 8.79935 -0.00146 -0.003208 0.000834 -0.008939 +P 8.75703 5.87274 5.85638 0.003953 0.002467 0.009587 +P 5.87274 8.75703 5.85638 0.002467 0.003953 0.009587 +P 5.96009 5.96009 8.84239 -0.006175 -0.006175 -0.002799 +P 2.92411 8.77844 8.78153 0.0009 0.000519 -0.00116 +P 8.77844 2.92411 8.78153 0.000519 0.0009 -0.00116 +P 8.77827 8.77827 2.92711 0.003097 0.003097 0.003742 +P 2.93737 11.70151 11.68124 0.00379 -0.00173 0.001227 +P 11.70151 2.93737 11.68124 -0.00173 0.00379 0.001227 +P 0.01579 0.01579 2.89862 -0.005966 -0.005966 0.008587 +P 2.91024 11.70136 5.88124 0.003772 -0.002929 0.001172 +P 11.70136 2.91024 5.88124 -0.002929 0.003772 0.001172 +P 2.91046 5.85542 11.68126 0.004295 -0.002232 -0.001604 +P 0.01531 5.83384 2.95625 -0.001561 0.000745 -0.005334 +P 5.85542 2.91046 11.68126 -0.002232 0.004295 -0.001604 +P 5.83384 0.01531 2.95625 0.000745 -0.001561 -0.005334 +P 2.93752 5.85506 5.88172 0.005158 -0.00077 4.6e-5 +P 5.85506 2.93752 5.88172 -0.00077 0.005158 4.6e-5 +P 5.83379 5.83379 2.8985 0.000743 0.000743 0.00816 +P 2.92385 2.92385 8.78098 0.002276 0.002276 0.006008 +P 2.92392 8.77858 2.92798 0.004315 -0.003906 -0.004477 +P 8.77858 2.92392 2.92798 -0.003906 0.004315 -0.004477 +P 2.92411 2.92411 2.92767 0.00297 0.00297 -0.001037 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90423258 stress="-17.65011 -0.04515 -0.01856 -0.04515 -17.65011 -0.01856 -0.01856 -0.01856 -14.11966" pbc="T T T" +In 10.02833 10.02833 10.22164 0.010631 0.010631 -0.013346 +In 10.03176 7.52553 7.34096 -0.000744 -0.014382 0.005099 +In 7.52553 10.03176 7.34096 -0.014382 -0.000744 0.005099 +In 7.52616 7.52616 10.22268 -0.001461 -0.001461 -0.01368 +In 1.43357 10.24473 7.34334 -0.009713 -0.002349 0.002253 +In 1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 +In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 +In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 +In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 +In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 +In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 +In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 +In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 +In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 +In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 +In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 +In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 +In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 +In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 +In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 +In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 +In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 +In 4.42052 1.42767 7.32939 0.013035 -0.006067 0.00903 +In 7.31319 4.38449 1.43714 -0.003873 0.002747 -0.004509 +In 4.38449 7.31319 1.43714 0.002747 -0.003873 -0.004509 +In 10.24468 4.38391 4.41831 -0.007024 0.005346 0.000262 +In 4.38391 10.24468 4.41831 0.005346 -0.007024 0.000262 +In 4.42129 4.42129 10.23296 0.016174 0.016174 -0.006398 +In 1.46187 1.46187 4.39929 0.016668 0.016668 -0.010914 +In 1.46282 4.38585 1.45676 0.005629 -0.000569 0.006191 +In 4.38585 1.46282 1.45676 -0.000569 0.005629 0.006191 +In 4.38599 4.38599 4.39877 -0.007342 -0.007342 -0.004735 +P 11.60169 11.60169 8.84049 -0.007647 -0.007647 -0.001708 +P 11.68267 8.75703 -0.00394 -0.00175 0.01275 -0.011247 +P 8.75703 11.68267 -0.00394 0.01275 -0.00175 -0.011247 +P 11.68243 8.79824 5.85875 0.002759 0.008463 0.010428 +P 11.60222 5.95466 8.72213 -0.001325 -0.002916 0.002835 +P 8.79824 11.68243 5.85875 0.008463 0.002759 0.010428 +P 8.79806 5.8748 -0.00437 0.010767 -0.00465 -0.002649 +P 5.95466 11.60222 8.72213 -0.002916 -0.001325 0.002835 +P 5.8748 8.79806 -0.00437 -0.00465 0.010767 -0.002649 +P 8.75716 5.87306 5.85865 0.003511 0.004931 0.01372 +P 5.87306 8.75716 5.85865 0.004931 0.003511 0.01372 +P 5.95755 5.95755 8.84073 -0.020788 -0.020788 -0.005228 +P 2.92457 8.77716 8.78179 -0.004038 0.0134 -6.7e-5 +P 8.77716 2.92457 8.78179 0.0134 -0.004038 -6.7e-5 +P 8.77767 8.77767 2.9266 0.009059 0.009059 0.003822 +P 2.93747 11.70213 11.68325 0.0004 -0.00702 -0.000893 +P 11.70213 2.93747 11.68325 -0.00702 0.0004 -0.000893 +P 0.01318 0.01318 2.89941 -0.000896 -0.000896 0.00235 +P 2.91126 11.7023 5.8797 -0.001493 -0.007426 -0.003158 +P 11.7023 2.91126 5.8797 -0.007426 -0.001493 -0.003158 +P 2.91086 5.85526 11.68326 0.004999 -0.002002 0.002234 +P 0.01234 5.83675 2.95614 0.009368 -0.011138 -0.006375 +P 5.85526 2.91086 11.68326 -0.002002 0.004999 0.002234 +P 5.83675 0.01234 2.95614 -0.011138 0.009368 -0.006375 +P 2.93683 5.85511 5.87982 0.005556 -0.006355 -0.003787 +P 5.85511 2.93683 5.87982 -0.006355 0.005556 -0.003787 +P 5.836 5.836 2.89916 -0.005265 -0.005265 0.002331 +P 2.92449 2.92449 8.78105 -0.000126 -0.000126 0.003145 +P 2.92396 8.77832 2.92721 0.001684 0.003814 0.004187 +P 8.77832 2.92396 2.92721 0.003814 0.001684 0.004187 +P 2.92405 2.92405 2.92731 -0.000837 -0.000837 0.009889 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90461147 stress="-17.60182 -0.03804 -0.01523 -0.03804 -17.60182 -0.01523 -0.01523 -0.01523 -14.14192" pbc="T T T" +In 10.03004 10.03004 10.21907 0.010624 0.010624 -0.011805 +In 10.03317 7.52372 7.34325 0.001298 -0.012398 0.004788 +In 7.52372 10.03317 7.34325 -0.012398 0.001298 0.004788 +In 7.52449 7.52449 10.22019 -0.001264 -0.001264 -0.011885 +In 1.43415 10.24502 7.34316 -0.008528 -0.002563 0.001139 +In 1.43314 7.3115 10.21974 -0.002001 -0.005178 -0.000451 +In 10.24502 1.43415 7.34316 -0.002563 -0.008528 0.001139 +In 10.25942 7.29816 1.4942 -0.005717 -0.005025 -0.014041 +In 7.3115 1.43314 10.21974 -0.005178 -0.002001 -0.000451 +In 7.29816 10.25942 1.4942 -0.005025 -0.005717 -0.014041 +In 10.25864 10.25864 4.3599 -0.003936 -0.003936 0.017354 +In 10.24487 4.416 10.21957 0.000704 0.000771 0.000931 +In 4.416 10.24487 10.21957 0.000771 0.000704 0.000931 +In 7.29772 7.29772 4.35967 -0.001495 -0.001495 0.022035 +In 7.31086 4.4144 7.34368 0.000776 0.013786 -0.002599 +In 4.4144 7.31086 7.34368 0.013786 0.000776 -0.002599 +In 1.42785 1.42785 10.23293 -0.005708 -0.005708 -0.002795 +In 1.46347 10.24399 1.43665 0.000501 -0.002683 -0.003375 +In 10.24399 1.46347 1.43665 -0.002683 0.000501 -0.003375 +In 1.46407 7.31281 4.41826 -0.003468 0.003065 -0.000645 +In 1.42826 4.42029 7.32903 -0.00578 0.009987 0.007487 +In 7.31281 1.46407 4.41826 0.003065 -0.003468 -0.000645 +In 4.42029 1.42826 7.32903 0.009987 -0.00578 0.007487 +In 7.31357 4.38505 1.43707 -0.003905 0.002476 -0.003344 +In 4.38505 7.31357 1.43707 0.002476 -0.003905 -0.003344 +In 10.24422 4.38444 4.41845 -0.006106 0.004837 -0.000785 +In 4.38444 10.24422 4.41845 0.004837 -0.006106 -0.000785 +In 4.42118 4.42118 10.23341 0.01267 0.01267 -0.004446 +In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 +In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 +In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 +In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 +P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 +P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 +P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 +P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 +P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 +P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 +P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 +P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 +P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 +P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 +P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 +P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 +P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 +P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 +P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 +P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 +P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 +P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 +P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 +P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 +P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 +P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 +P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 +P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 +P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 +P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 +P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 +P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 +P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 +P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 +P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" +In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 +In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 +In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 +In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 +In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 +In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 +In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 +In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 +In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 +In 7.29933 10.25724 1.49042 -0.002245 0.004992 -0.003993 +In 10.256 10.256 4.36319 0.006816 0.006816 0.013407 +In 10.24597 4.41529 10.22044 -0.002456 -0.009485 -0.00125 +In 4.41529 10.24597 10.22044 -0.009485 -0.002456 -0.00125 +In 7.29889 7.29889 4.36364 0.000615 0.000615 0.010426 +In 7.3087 4.4137 7.34266 0.012897 -0.002266 -0.000544 +In 4.4137 7.3087 7.34266 -0.002266 0.012897 -0.000544 +In 1.43006 1.43006 10.23443 -0.008435 -0.008435 -0.000375 +In 1.46215 10.24292 1.43562 -0.003447 -0.000449 0.004518 +In 10.24292 1.46215 1.43562 -0.000449 -0.003447 0.004518 +In 1.46243 7.31412 4.4181 -0.003323 0.002942 0.001153 +In 1.43003 4.41961 7.32794 -0.004485 0.000716 0.002847 +In 7.31412 1.46243 4.4181 0.002942 -0.003323 0.001153 +In 4.41961 1.43003 7.32794 0.000716 -0.004485 0.002847 +In 7.31472 4.38673 1.43687 -0.00391 0.002031 0.000112 +In 4.38673 7.31472 1.43687 0.002031 -0.00391 0.000112 +In 10.24285 4.38604 4.41889 -0.003478 0.00358 -0.003898 +In 4.38604 10.24285 4.41889 0.00358 -0.003478 -0.003898 +In 4.42086 4.42086 10.23475 0.002034 0.002034 0.001757 +In 1.46185 1.46185 4.39573 1.0e-6 1.0e-6 0.004652 +In 1.4621 4.38694 1.46074 0.005152 -0.004 -0.008657 +In 4.38694 1.4621 1.46074 -0.004 0.005152 -0.008657 +In 4.38632 4.38632 4.39577 -0.002854 -0.002854 0.000607 +P 11.60725 11.60725 8.83674 -0.002488 -0.002488 0.007238 +P 11.6812 8.75787 -0.00897 -0.003558 0.012023 -0.007683 +P 8.75787 11.6812 -0.00897 0.012023 -0.003558 -0.007683 +P 11.68064 8.79842 5.86358 0.005495 -0.008783 0.007588 +P 11.60792 5.94842 8.72493 -0.004239 0.00572 0.000726 +P 8.79842 11.68064 5.86358 -0.008783 0.005495 0.007588 +P 8.79808 5.87583 -0.00875 -0.008119 -0.00141 -0.004133 +P 5.94842 11.60792 8.72493 0.00572 -0.004239 0.000726 +P 5.87583 8.79808 -0.00875 -0.00141 -0.008119 -0.004133 +P 8.75791 5.8743 5.86397 0.004199 0.003378 0.004053 +P 5.8743 8.75791 5.86397 0.003378 0.004199 0.004053 +P 5.95071 5.95071 8.83764 -0.006282 -0.006282 0.000284 +P 2.92453 8.77761 8.78214 0.003241 -0.000746 -0.002055 +P 8.77761 2.92453 8.78214 -0.000746 0.003241 -0.002055 +P 8.77833 8.77833 2.92653 -0.008517 -0.008517 0.002286 +P 2.93766 11.70181 11.68583 -0.001731 0.003997 -0.001158 +P 11.70181 2.93766 11.68583 0.003997 -0.001731 -0.001158 +P 0.0095 0.0095 2.90086 0.00474 0.00474 -0.001842 +P 2.9124 11.70237 5.8771 -0.002939 -0.001037 -0.000388 +P 11.70237 2.9124 5.8771 -0.001037 -0.002939 -0.000388 +P 2.91223 5.85473 11.68633 0.000901 -0.002252 0.001602 +P 0.00985 5.83886 2.95494 0.000486 -0.000964 -0.003265 +P 5.85473 2.91223 11.68633 -0.002252 0.000901 0.001602 +P 5.83886 0.00985 2.95494 -0.000964 0.000486 -0.003265 +P 2.93681 5.85413 5.87663 -0.001827 0.002993 -0.002773 +P 5.85413 2.93681 5.87663 0.002993 -0.001827 -0.002773 +P 5.83814 5.83814 2.90044 0.000192 0.000192 0.001532 +P 2.92535 2.92535 8.78164 0.000655 0.000655 -0.000459 +P 2.92428 8.77858 2.92685 -0.000647 0.002654 0.004868 +P 8.77858 2.92428 2.92685 0.002654 -0.000647 0.004868 +P 2.92382 2.92382 2.92844 0.002921 0.002921 -0.00411 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.83292027 stress="-19.91735 0.02933 -0.29275 0.02933 -19.91735 -0.29275 -0.29275 -0.29275 -14.70088" pbc="T T T" +In 9.97073 9.97073 10.23073 0.046215 0.046215 0.017248 +In 9.97041 7.59148 7.33027 0.048387 -0.065903 -0.008483 +In 7.59148 9.97041 7.33027 -0.065903 0.048387 -0.008483 +In 7.59216 7.59216 10.23121 -0.058768 -0.058768 0.013229 +In 1.42058 10.24695 7.33849 0.043969 -0.021381 0.021718 +In 1.42076 7.31549 10.22265 0.043049 0.006734 -0.020327 +In 10.24695 1.42058 7.33849 -0.021381 0.043969 0.021718 +In 10.26611 7.29587 1.49941 -0.039286 0.014242 -0.00666 +In 7.31549 1.42076 10.22265 0.006734 0.043049 -0.020327 +In 7.29587 10.26611 1.49941 0.014242 -0.039286 -0.00666 +In 10.25844 10.25844 4.3622 -0.039267 -0.039267 0.008471 +In 10.24627 4.42446 10.2228 -0.023713 -0.06655 -0.016108 +In 4.42446 10.24627 10.2228 -0.06655 -0.023713 -0.016108 +In 7.30352 7.30352 4.36191 0.024222 0.024222 0.010378 +In 7.31572 4.42434 7.33834 0.003867 -0.058779 0.023717 +In 4.42434 7.31572 7.33834 -0.058779 0.003867 0.023717 +In 1.3821 1.3821 10.23558 0.101986 0.101986 -0.036359 +In 1.443 10.24557 1.44607 0.071831 -0.026979 -0.022855 +In 10.24557 1.443 1.44607 -0.026979 0.071831 -0.022855 +In 1.44734 7.32115 4.4083 0.093635 0.009555 0.024389 +In 1.38746 4.45877 7.33193 0.144493 -0.159963 0.078155 +In 7.32115 1.44734 4.4083 0.009555 0.093635 0.024389 +In 4.45877 1.38746 7.33193 -0.159963 0.144493 0.078155 +In 7.31444 4.40369 1.44372 -0.00434 -0.091395 -0.034055 +In 4.40369 7.31444 1.44372 -0.091395 -0.00434 -0.034055 +In 10.24335 4.39828 4.41098 -0.029164 -0.106815 0.022221 +In 4.39828 10.24335 4.41098 -0.106815 -0.029164 0.022221 +In 4.45797 4.45797 10.22979 -0.189462 -0.189462 -0.101162 +In 1.46761 1.46761 4.39587 0.029873 0.029873 0.038987 +In 1.46495 4.38288 1.45393 0.021131 -0.025275 -0.053864 +In 4.38288 1.46495 1.45393 -0.025275 0.021131 -0.053864 +In 4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 +P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 +P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 +P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 +P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 +P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 +P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 +P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 +P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 +P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 +P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 +P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 +P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 +P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 +P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 +P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 +P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 +P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 +P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 +P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 +P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 +P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 +P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 +P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 +P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 +P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 +P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 +P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 +P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 +P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 +P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 +P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" pbc="T T T" +In 10.04544 10.04544 10.19597 0.012177 0.012177 -0.003573 +In 10.04579 7.50748 7.36383 0.021618 0.004486 0.008662 +In 7.50748 10.04579 7.36383 0.004486 0.021618 0.008662 +In 7.50947 7.50947 10.19785 -0.00076 -0.00076 -0.002716 +In 1.43933 10.24769 7.34161 0.001625 -0.004468 -0.00834 +In 1.43705 7.30582 10.22254 0.015783 0.021164 -0.000777 +In 10.24769 1.43933 7.34161 -0.004468 0.001625 -0.00834 +In 10.25288 7.30167 1.48284 0.027357 0.002779 0.018189 +In 7.30582 1.43705 10.22254 0.021164 0.015783 -0.000777 +In 7.30167 10.25288 1.48284 0.002779 0.027357 0.018189 +In 10.25071 10.25071 4.36976 0.029665 0.029665 0.003946 +In 10.24817 4.41387 10.22218 -0.009572 -0.029135 -0.00656 +In 4.41387 10.24817 10.22218 -0.029135 -0.009572 -0.00656 +In 7.30122 7.30122 4.37158 0.003921 0.003921 -0.015064 +In 7.30438 4.41232 7.34062 0.038274 -0.03298 0.004206 +In 4.41232 7.30438 7.34062 -0.03298 0.038274 0.004206 +In 1.43449 1.43449 10.23743 -0.015313 -0.015313 0.003275 +In 1.45952 10.24079 1.43355 -0.010384 0.004945 0.020904 +In 10.24079 1.45952 1.43355 0.004945 -0.010384 0.020904 +In 1.45915 7.31675 4.41777 -0.002185 0.001755 0.004897 +In 1.43358 4.41824 7.32578 -0.00309 -0.017331 -0.00562 +In 7.31675 1.45915 4.41777 0.001755 -0.002185 0.004897 +In 4.41824 1.43358 7.32578 -0.017331 -0.00309 -0.00562 +In 7.31702 4.39008 1.43645 -0.004772 0.000265 0.007061 +In 4.39008 7.31702 1.43645 0.000265 -0.004772 0.007061 +In 10.24009 4.38923 4.41978 0.002698 0.000327 -0.010278 +In 4.38923 10.24009 4.41978 0.000327 0.002698 -0.010278 +In 4.42021 4.42021 10.23743 -0.019056 -0.019056 0.012842 +In 1.46182 1.46182 4.39038 -0.025239 -0.025239 0.029282 +In 1.46101 4.38857 1.46672 0.004783 -0.009514 -0.031832 +In 4.38857 1.46101 1.46672 -0.009514 0.004783 -0.031832 +In 4.38681 4.38681 4.39127 0.003722 0.003722 0.009766 +P 11.6156 11.6156 8.83111 0.006409 0.006409 0.020956 +P 11.679 8.75912 -0.01652 -0.006968 0.011032 -0.002793 +P 8.75912 11.679 -0.01652 0.011032 -0.006968 -0.002793 +P 11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 +P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 +P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 +P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 +P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 +P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 +P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 +P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 +P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 +P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 +P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 +P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 +P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 +P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 +P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 +P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 +P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 +P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 +P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 +P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 +P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 +P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 +P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 +P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 +P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 +P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 +P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 +P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" +In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 +In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 +In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 +In 7.5164 7.5164 10.20815 -0.000798 -0.000798 -0.00535 +In 1.43694 10.24646 7.34233 -0.0029 -0.003578 -0.004071 +In 1.43525 7.30844 10.22125 0.00775 0.009003 -0.000534 +In 10.24646 1.43694 7.34233 -0.003578 -0.0029 -0.004071 +In 10.2559 7.30005 1.48808 0.012011 -0.000761 0.00303 +In 7.30844 1.43525 10.22125 0.009003 0.00775 -0.000534 +In 7.30005 10.2559 1.48808 -0.000761 0.012011 0.00303 +In 10.25437 10.25437 4.36521 0.01401 0.01401 0.010226 +In 10.24665 4.41485 10.22097 -0.004822 -0.015437 -0.003004 +In 4.41485 10.24665 10.22097 -0.015437 -0.004822 -0.003004 +In 7.29961 7.29961 4.36609 0.00153 0.00153 0.002368 +In 7.30737 4.41328 7.34203 0.020954 -0.011601 0.001017 +In 4.41328 7.30737 7.34203 -0.011601 0.020954 0.001017 +In 1.43143 1.43143 10.23536 -0.010744 -0.010744 0.000757 +In 1.46134 10.24226 1.43498 -0.005363 0.001312 0.009731 +In 10.24226 1.46134 1.43498 0.001312 -0.005363 0.009731 +In 1.46142 7.31493 4.418 -0.002808 0.002517 0.002335 +In 1.43112 4.41919 7.32728 -0.004291 -0.004769 0.000242 +In 7.31493 1.46142 4.418 0.002517 -0.002808 0.002335 +In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 +In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 +In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 +In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 +In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 +In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 +In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 +In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 +In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 +In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 +P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 +P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 +P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 +P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 +P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 +P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 +P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 +P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 +P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 +P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 +P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 +P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 +P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 +P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 +P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 +P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 +P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 +P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 +P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 +P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 +P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 +P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 +P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 +P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 +P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 +P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 +P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 +P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 +P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 +P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 +P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90542616 stress="-17.26127 -0.00436 0.00192 -0.00436 -17.26127 0.00192 0.00192 0.00192 -14.31506" pbc="T T T" +In 10.04211 10.04211 10.20172 0.007254 0.007254 -0.005618 +In 10.04326 7.5116 7.3587 0.009513 -0.000686 0.00621 +In 7.5116 10.04326 7.3587 -0.000686 0.009513 0.00621 +In 7.51343 7.51343 10.20345 -0.002145 -0.002145 -0.006332 +In 1.43774 10.24673 7.34174 0.000297 -0.003591 -0.001511 +In 1.43655 7.30797 10.22175 0.006082 0.009455 0.00154 +In 10.24673 1.43774 7.34174 -0.003591 0.000297 -0.001511 +In 10.25547 7.30068 1.48609 0.006457 0.000662 0.002159 +In 7.30797 1.43655 10.22175 0.009455 0.006082 0.00154 +In 7.30068 10.25547 1.48609 0.000662 0.006457 0.002159 +In 10.25381 10.25381 4.36784 0.008442 0.008442 0.003027 +In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 +In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 +In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 +In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 +In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 +In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 +In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 +In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 +In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 +In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 +In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 +In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 +In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 +In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 +In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 +In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 +In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 +In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 +In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 +In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 +In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 +P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 +P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 +P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 +P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 +P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 +P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 +P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 +P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 +P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 +P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 +P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 +P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 +P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 +P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 +P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 +P 2.93764 11.70216 11.68805 -0.006767 0.003982 -0.000783 +P 11.70216 2.93764 11.68805 0.003982 -0.006767 -0.000783 +P 0.00673 0.00673 2.90189 0.006349 0.006349 0.000479 +P 2.91318 11.70257 5.87483 -0.000978 -0.001184 0.001161 +P 11.70257 2.91318 5.87483 -0.001184 -0.000978 0.001161 +P 2.91339 5.85408 11.68918 -0.002209 0.001935 -0.001307 +P 0.00736 5.84101 2.95374 0.001642 0.001445 -0.002517 +P 5.85408 2.91339 11.68918 0.001935 -0.002209 -0.001307 +P 5.84101 0.00736 2.95374 0.001445 0.001642 -0.002517 +P 2.93642 5.85377 5.87362 -0.006343 0.007414 0.001617 +P 5.85377 2.93642 5.87362 0.007414 -0.006343 0.001617 +P 5.84024 5.84024 2.90167 0.002355 0.002355 0.004815 +P 2.92619 2.92619 8.78203 -0.002693 -0.002693 -0.000293 +P 2.92446 8.77896 2.92689 -0.002669 -0.000831 0.001606 +P 8.77896 2.92446 2.92689 -0.000831 -0.002669 0.001606 +P 2.92394 2.92394 2.92871 -0.000439 -0.000439 -0.006893 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90536139 stress="-17.12471 -0.00502 0.00502 -0.00502 -17.12471 0.00502 0.00502 0.00502 -14.42503" pbc="T T T" +In 10.04814 10.04814 10.19388 0.000459 0.000459 -0.004991 +In 10.04851 7.50622 7.36569 0.005436 0.003151 0.007817 +In 7.50622 10.04851 7.36569 0.003151 0.005436 0.007817 +In 7.50869 7.50869 10.19593 -0.004433 -0.004433 -0.008509 +In 1.43902 10.24715 7.3408 0.005169 -0.003618 0.002756 +In 1.43863 7.30722 10.22256 0.003169 0.010252 0.004764 +In 10.24715 1.43902 7.3408 -0.003618 0.005169 0.002756 +In 10.25479 7.30168 1.48291 -0.00236 0.002861 0.000963 +In 7.30722 1.43863 10.22256 0.010252 0.003169 0.004764 +In 7.30168 10.25479 1.48291 0.002861 -0.00236 0.000963 +In 10.25293 10.25293 4.37204 -0.000316 -0.000316 -0.00888 +In 10.24743 4.41096 10.22174 -0.00633 1.5e-5 0.005036 +In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 +In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 +In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 +In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 +In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 +In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 +In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 +In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 +In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 +In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 +In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 +In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 +In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 +In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 +In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 +In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 +In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 +In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 +In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 +In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 +P 11.61612 11.61612 8.83285 0.007714 0.007714 -0.012761 +P 11.67804 8.76133 -0.01811 0.004136 -0.000314 0.006066 +P 8.76133 11.67804 -0.01811 -0.000314 0.004136 0.006066 +P 11.67899 8.79566 5.87243 -0.005054 -0.006381 -0.004455 +P 11.61602 5.94022 8.72933 0.005125 -0.004241 0.01318 +P 8.79566 11.67899 5.87243 -0.006381 -0.005054 -0.004455 +P 8.79503 5.87751 -0.0166 -0.000548 0.00257 -0.000414 +P 5.94022 11.61602 8.72933 -0.004241 0.005125 0.01318 +P 5.87751 8.79503 -0.0166 0.00257 -0.000548 -0.000414 +P 8.75991 5.87679 5.87238 0.006859 0.001184 -0.00689 +P 5.87679 8.75991 5.87238 0.001184 0.006859 -0.00689 +P 5.93986 5.93986 8.83323 0.009023 0.009023 -0.016211 +P 2.92567 8.77702 8.78215 -0.012776 0.003609 -0.003306 +P 8.77702 2.92567 8.78215 0.003609 -0.012776 -0.003306 +P 8.77637 8.77637 2.9267 0.00998 0.00998 0.004558 +P 2.93747 11.70295 11.6897 -0.013225 -0.004094 8.0e-5 +P 11.70295 2.93747 11.6897 -0.004094 -0.013225 8.0e-5 +P 0.00501 0.00501 2.90246 0.004509 0.004509 0.007486 +P 2.91357 11.70282 5.87313 0.003196 -0.006032 0.001477 +P 11.70282 2.91357 5.87313 -0.006032 0.003196 0.001477 +P 2.91423 5.85345 11.69145 -0.004149 0.008764 -0.00533 +P 0.00524 5.84288 2.9527 0.009803 -0.001953 -0.003683 +P 5.85345 2.91423 11.69145 0.008764 -0.004149 -0.00533 +P 5.84288 0.00524 2.9527 -0.001953 0.009803 -0.003683 +P 2.93582 5.8539 5.87115 -0.008157 0.007656 0.00772 +P 5.8539 2.93582 5.87115 0.007656 -0.008157 0.00772 +P 5.84201 5.84201 2.90269 0.00194 0.00194 0.010718 +P 2.9269 2.9269 8.78221 -0.008596 -0.008596 0.00263 +P 2.92449 8.77937 2.92722 -0.004209 -0.005488 -0.004069 +P 8.77937 2.92449 2.92722 -0.005488 -0.004209 -0.004069 +P 2.92431 2.92431 2.92832 -0.008592 -0.008592 -0.001043 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90556983 stress="-16.99037 -0.00987 -0.0106 -0.00987 -16.99037 -0.0106 -0.0106 -0.0106 -14.4621" pbc="T T T" +In 10.05205 10.05205 10.18838 -0.000762 -0.000762 -0.002772 +In 10.05239 7.50305 7.3709 0.001067 4.6e-5 0.007792 +In 7.50305 10.05239 7.3709 4.6e-5 0.001067 0.007792 +In 7.50523 7.50523 10.19031 -0.003546 -0.003546 -0.006831 +In 1.44032 10.24709 7.34045 -0.001698 -0.003318 -0.00416 +In 1.44026 7.30768 10.22352 -0.004687 0.008087 0.003716 +In 10.24709 1.44032 7.34045 -0.003318 -0.001698 -0.00416 +In 10.25414 7.30259 1.48096 -0.004607 0.002523 0.002255 +In 7.30768 1.44026 10.22352 0.008087 -0.004687 0.003716 +In 7.30259 10.25414 1.48096 0.002523 -0.004607 0.002255 +In 10.25233 10.25233 4.37392 -0.00111 -0.00111 -0.006022 +In 10.24715 4.40943 10.22251 -0.003917 0.001221 0.006204 +In 4.40943 10.24715 10.22251 0.001221 -0.003917 0.006204 +In 7.30188 7.30188 4.37426 0.001501 0.001501 -0.004513 +In 7.30823 4.40855 7.33981 0.0019 0.002556 -0.005244 +In 4.40855 7.30823 7.33981 0.002556 0.0019 -0.005244 +In 1.43374 1.43374 10.23833 0.002526 0.002526 -0.003906 +In 1.45759 10.24064 1.43571 0.001338 0.002251 0.003518 +In 10.24064 1.45759 1.43571 0.002251 0.001338 0.003518 +In 1.4575 7.31759 4.41759 0.001214 -0.0057 -0.005706 +In 1.43399 4.41625 7.32467 -0.00087 -0.000323 0.000517 +In 7.31759 1.4575 4.41759 -0.0057 0.001214 -0.005706 +In 4.41625 1.43399 7.32467 -0.000323 -0.00087 0.000517 +In 7.31663 4.39134 1.43772 -0.000911 -0.001309 0.004783 +In 4.39134 7.31663 1.43772 -0.001309 -0.000911 0.004783 +In 10.23951 4.39094 4.41847 0.006851 -0.001347 -0.004459 +In 4.39094 10.23951 4.41847 -0.001347 0.006851 -0.004459 +In 4.41774 4.41774 10.23992 -0.00377 -0.00377 -0.004348 +In 1.4597 1.4597 4.39205 0.002339 0.002339 0.006143 +In 1.46144 4.38811 1.46417 -0.004493 0.000522 -0.004572 +In 4.38811 1.46144 1.46417 0.000522 -0.004493 -0.004572 +In 4.38754 4.38754 4.39123 -0.000323 -0.000323 0.009447 +P 11.61933 11.61933 8.83081 0.006973 0.006973 -0.014846 +P 11.67744 8.76252 -0.02024 0.003053 0.00039 0.009043 +P 8.76252 11.67744 -0.02024 0.00039 0.003053 0.009043 +P 11.67819 8.79394 5.87463 -0.002639 0.002598 -0.008384 +P 11.61866 5.93773 8.73177 0.008903 -0.008704 0.01319 +P 8.79394 11.67819 5.87463 0.002598 -0.002639 -0.008384 +P 8.79377 5.87822 -0.01895 0.000368 0.002507 0.005253 +P 5.93773 11.61866 8.73177 -0.008704 0.008903 0.01319 +P 5.87822 8.79377 -0.01895 0.002507 0.000368 0.005253 +P 8.76121 5.87765 5.8741 0.004921 0.001093 -0.004981 +P 5.87765 8.76121 5.8741 0.001093 0.004921 -0.004981 +P 5.93766 5.93766 8.83055 -0.001249 -0.001249 -0.011693 +P 2.92494 8.77703 8.78178 -0.005222 0.003972 0.000536 +P 8.77703 2.92494 8.78178 0.003972 -0.005222 0.000536 +P 8.77639 8.77639 2.9272 0.008657 0.008657 0.000836 +P 2.93613 11.70307 11.69077 -0.005874 -0.006573 -0.001575 +P 11.70307 2.93613 11.69077 -0.006573 -0.005874 -0.001575 +P 0.00432 0.00432 2.90352 0.000509 0.000509 0.007087 +P 2.91412 11.70243 5.87217 0.001675 -0.003806 0.001434 +P 11.70243 2.91412 5.87217 -0.003806 0.001675 0.001434 +P 2.91439 5.85385 11.69243 0.000923 0.006849 -0.003256 +P 0.00478 5.84391 2.9517 0.004506 -0.003184 -0.00615 +P 5.85385 2.91439 11.69243 0.006849 0.000923 -0.003256 +P 5.84391 0.00478 2.9517 -0.003184 0.004506 -0.00615 +P 2.93468 5.8547 5.87027 -0.001773 -4.6e-5 0.00523 +P 5.8547 2.93468 5.87027 -4.6e-5 -0.001773 0.00523 +P 5.84334 5.84334 2.90433 -0.002197 -0.002197 0.002336 +P 2.92656 2.92656 8.78257 -0.006351 -0.006351 -0.002745 +P 2.92413 8.77913 2.92705 -0.000369 -0.001465 -0.000705 +P 8.77913 2.92413 2.92705 -0.001465 -0.000369 -0.000705 +P 2.92375 2.92375 2.92796 -0.001696 -0.001696 0.003267 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.9054704 stress="-16.86459 -0.01527 -0.029 -0.01527 -16.86459 -0.029 -0.029 -0.029 -14.53854" pbc="T T T" +In 10.05672 10.05672 10.18183 -0.001466 -0.001466 -0.001087 +In 10.05701 7.49928 7.37711 -0.003388 -0.004458 0.008879 +In 7.49928 10.05701 7.37711 -0.004458 -0.003388 0.008879 +In 7.50112 7.50112 10.18362 -0.002954 -0.002954 -0.005811 +In 1.44187 10.24702 7.34004 -0.009498 -0.002806 -0.012675 +In 1.44219 7.30824 10.22466 -0.01376 0.005345 0.002599 +In 10.24702 1.44187 7.34004 -0.002806 -0.009498 -0.012675 +In 10.25336 7.30367 1.47863 -0.007427 0.002333 0.003195 +In 7.30824 1.44219 10.22466 0.005345 -0.01376 0.002599 +In 7.30367 10.25336 1.47863 0.002333 -0.007427 0.003195 +In 10.25162 10.25162 4.37615 -0.002222 -0.002222 -0.002034 +In 10.24682 4.4076 10.22342 -0.000975 0.002277 0.007678 +In 4.4076 10.24682 10.22342 0.002277 -0.000975 0.007678 +In 7.30216 7.30216 4.37635 0.010807 0.010807 0.000841 +In 7.30859 4.40668 7.33879 0.003035 0.009403 -0.007436 +In 4.40668 7.30859 7.33879 0.009403 0.003035 -0.007436 +In 1.43485 1.43485 10.239 0.00089 0.00089 -0.003356 +In 1.45665 10.24035 1.43633 -0.002371 0.000981 0.002139 +In 10.24035 1.45665 1.43633 0.000981 -0.002371 0.002139 +In 1.45639 7.31784 4.4169 -0.000967 -0.002547 -0.004163 +In 1.43515 4.41503 7.32346 -0.004562 0.002631 0.006062 +In 7.31784 1.45639 4.4169 -0.002547 -0.000967 -0.004163 +In 4.41503 1.43515 7.32346 0.002631 -0.004562 0.006062 +In 7.31692 4.39231 1.43878 -0.000124 0.001219 -0.000392 +In 4.39231 7.31692 1.43878 0.001219 -0.000124 -0.000392 +In 10.23936 4.39221 4.41813 0.00449 -0.001804 -0.008185 +In 4.39221 10.23936 4.41813 -0.001804 0.00449 -0.008185 +In 4.41579 4.41579 10.2416 0.006102 0.006102 -0.012721 +In 1.45885 1.45885 4.39172 0.006941 0.006941 0.007948 +In 1.46092 4.3887 1.46417 -0.003723 -0.004318 -0.001751 +In 4.3887 1.46092 1.46417 -0.004318 -0.003723 -0.001751 +In 4.38857 4.38857 4.39071 -0.010646 -0.010646 0.012118 +P 11.62314 11.62314 8.82839 0.006427 0.006427 -0.017563 +P 11.67672 8.76393 -0.02278 0.001714 0.001258 0.012528 +P 8.76393 11.67672 -0.02278 0.001258 0.001714 0.012528 +P 11.67725 8.7919 5.87726 0.000145 0.013221 -0.013031 +P 11.62179 5.93476 8.73469 0.01369 -0.014327 0.013389 +P 8.7919 11.67725 5.87726 0.013221 0.000145 -0.013031 +P 8.79227 5.87907 -0.02174 0.001423 0.002463 0.011948 +P 5.93476 11.62179 8.73469 -0.014327 0.01369 0.013389 +P 5.87907 8.79227 -0.02174 0.002463 0.001423 0.011948 +P 8.76274 5.87868 5.87614 0.002656 0.000996 -0.002669 +P 5.87868 8.76274 5.87614 0.000996 0.002656 -0.002669 +P 5.93503 5.93503 8.82736 -0.013786 -0.013786 -0.006572 +P 2.92408 8.77705 8.78135 0.003724 0.004382 0.005132 +P 8.77705 2.92408 8.78135 0.004382 0.003724 0.005132 +P 8.77642 8.77642 2.92779 0.007116 0.007116 -0.003617 +P 2.93455 11.70323 11.69203 0.002855 -0.009555 -0.003411 +P 11.70323 2.93455 11.69203 -0.009555 0.002855 -0.003411 +P 0.0035 0.0035 2.90478 -0.004341 -0.004341 0.006658 +P 2.91477 11.70196 5.87103 -0.00011 -0.001179 0.001289 +P 11.70196 2.91477 5.87103 -0.001179 -0.00011 0.001289 +P 2.91458 5.85433 11.69358 0.006948 0.004571 -0.000693 +P 0.00423 5.84512 2.9505 -0.001836 -0.004627 -0.009129 +P 5.85433 2.91458 11.69358 0.004571 0.006948 -0.000693 +P 5.84512 0.00423 2.9505 -0.004627 -0.001836 -0.009129 +P 2.93333 5.85564 5.86924 0.005794 -0.009221 0.002207 +P 5.85564 2.93333 5.86924 -0.009221 0.005794 0.002207 +P 5.84491 5.84491 2.90629 -0.00705 -0.00705 -0.007577 +P 2.92615 2.92615 8.78299 -0.003676 -0.003676 -0.009158 +P 2.92369 8.77885 2.92686 0.004178 0.003296 0.003263 +P 8.77885 2.92369 2.92686 0.003296 0.004178 0.003263 +P 2.92308 2.92308 2.92754 0.006413 0.006413 0.00839 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90574295 stress="-16.75128 -0.0034 -0.01369 -0.0034 -16.75128 -0.01369 -0.01369 -0.01369 -14.59678" pbc="T T T" +In 10.06038 10.06038 10.17644 0.002774 0.002774 0.000367 +In 10.06048 7.49587 7.38284 0.00262 -0.006978 0.007881 +In 7.49587 10.06048 7.38284 -0.006978 0.00262 0.007881 +In 7.49755 7.49755 10.17774 -0.005474 -0.005474 -0.002855 +In 1.44237 10.24673 7.33869 -0.005164 -0.003002 -0.012841 +In 1.44267 7.30911 10.22579 -0.00821 0.002751 0.004737 +In 10.24673 1.44237 7.33869 -0.003002 -0.005164 -0.012841 +In 10.25213 7.30473 1.477 -0.003837 0.001366 0.003812 +In 7.30911 1.44267 10.22579 0.002751 -0.00821 0.004737 +In 7.30473 10.25213 1.477 0.001366 -0.003837 0.003812 +In 10.25087 10.25087 4.3778 -0.000882 -0.000882 -0.002488 +In 10.24648 4.40631 10.22478 -0.002323 0.003745 0.007777 +In 4.40631 10.24648 10.22478 0.003745 -0.002323 0.007777 +In 7.30325 7.30325 4.3781 0.009155 0.009155 -0.002582 +In 7.30913 4.40591 7.33736 0.00429 0.006016 -0.005374 +In 4.40591 7.30913 7.33736 0.006016 0.00429 -0.005374 +In 1.43581 1.43581 10.23927 -0.000804 -0.000804 -0.001263 +In 1.4557 10.24019 1.43699 -0.002739 0.00159 0.004508 +In 10.24019 1.4557 1.43699 0.00159 -0.002739 0.004508 +In 1.45541 7.31784 4.41601 -0.00022 -0.002606 -0.000978 +In 1.43572 4.41425 7.32297 -0.00422 0.000912 0.005581 +In 7.31784 1.45541 4.41601 -0.002606 -0.00022 -0.000978 +In 4.41425 1.43572 7.32297 0.000912 -0.00422 0.005581 +In 7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 +In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 +In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 +In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 +In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 +In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 +In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 +In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 +In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 +P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 +P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 +P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 +P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 +P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 +P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 +P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 +P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 +P 5.87995 8.79117 -0.02305 0.003422 -0.000633 0.008268 +P 8.7642 5.8796 5.87759 0.004433 0.001904 -0.002884 +P 5.8796 8.7642 5.87759 0.001904 0.004433 -0.002884 +P 5.93181 5.93181 8.82426 -0.012194 -0.012194 -0.002836 +P 2.92368 8.77742 8.78141 0.006414 0.001663 0.002128 +P 8.77742 2.92368 8.78141 0.001663 0.006414 0.002128 +P 8.77701 8.77701 2.92799 0.002346 0.002346 -0.00358 +P 2.93349 11.70259 11.69279 0.003274 -0.004355 -0.001757 +P 11.70259 2.93349 11.69279 -0.004355 0.003274 -0.001757 +P 0.00249 0.00249 2.90634 -0.001347 -0.001347 0.005072 +P 2.91529 11.70149 5.87021 0.001871 0.001084 0.000846 +P 11.70149 2.91529 5.87021 0.001084 0.001871 0.000846 +P 2.91528 5.85509 11.69446 0.004792 -0.000564 -0.001414 +P 0.00364 5.84574 2.94881 -0.006041 -0.00067 -0.007713 +P 5.85509 2.91528 11.69446 -0.000564 0.004792 -0.001414 +P 5.84574 0.00364 2.94881 -0.00067 -0.006041 -0.007713 +P 2.93269 5.85568 5.86857 0.003405 -0.007163 0.00106 +P 5.85568 2.93269 5.86857 -0.007163 0.003405 0.00106 +P 5.84562 5.84562 2.90727 -0.00585 -0.00585 -0.00035 +P 2.92553 2.92553 8.78261 0.00148 0.00148 -0.007916 +P 2.92367 8.77888 2.92696 0.004546 0.003693 0.002843 +P 8.77888 2.92367 2.92696 0.003693 0.004546 0.002843 +P 2.92306 2.92306 2.92787 0.005888 0.005888 0.003695 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90573085 stress="-16.57399 0.01539 0.0105 0.01539 -16.57399 0.0105 0.0105 0.0105 -14.69776" pbc="T T T" +In 10.06623 10.06623 10.16781 0.009076 0.009076 0.002675 +In 10.06603 7.49041 7.39201 0.011648 -0.01038 0.006015 +In 7.49041 10.06603 7.39201 -0.01038 0.011648 0.006015 +In 7.49183 7.49183 10.16832 -0.008801 -0.008801 0.002262 +In 1.44316 10.24628 7.33654 0.00159 -0.003359 -0.013168 +In 1.44343 7.31051 10.2276 0.000423 -0.001335 0.008107 +In 10.24628 1.44316 7.33654 -0.003359 0.00159 -0.013168 +In 10.25017 7.30642 1.47439 0.001876 -0.000167 0.00484 +In 7.31051 1.44343 10.2276 -0.001335 0.000423 0.008107 +In 7.30642 10.25017 1.47439 -0.000167 0.001876 0.00484 +In 10.24966 10.24966 4.38044 0.001261 0.001261 -0.003261 +In 10.24593 4.40423 10.22694 -0.004513 0.00627 0.007907 +In 4.40423 10.24593 10.22694 0.00627 -0.004513 0.007907 +In 7.30499 7.30499 4.38091 0.006674 0.006674 -0.007868 +In 7.30999 4.40468 7.33508 0.006324 0.000799 -0.00206 +In 4.40468 7.30999 7.33508 0.000799 0.006324 -0.00206 +In 1.43735 1.43735 10.23971 -0.00361 -0.00361 0.002119 +In 1.45418 10.23994 1.43807 -0.003483 0.002514 0.008313 +In 10.23994 1.45418 1.43807 0.002514 -0.003483 0.008313 +In 1.45385 7.31784 4.41458 0.000824 -0.002685 0.004054 +In 1.43663 4.413 7.32217 -0.0038 -0.001757 0.004896 +In 7.31784 1.45385 4.41458 -0.002685 0.000824 0.004054 +In 4.413 1.43663 7.32217 -0.001757 -0.0038 0.004896 +In 7.3175 4.3946 1.44093 0.000576 0.002196 -0.004552 +In 4.3946 7.3175 1.44093 0.002196 0.000576 -0.004552 +In 10.23996 4.39452 4.41572 0.000235 -0.000914 -0.002687 +In 4.39452 10.23996 4.41572 -0.000914 0.000235 -0.002687 +In 4.41295 4.41295 10.24253 0.004774 0.004774 -0.010947 +In 1.45849 1.45849 4.39267 0.006789 0.006789 -0.00096 +In 1.45906 4.38905 1.4638 0.015523 -0.011759 -0.004821 +In 4.38905 1.45906 1.4638 -0.011759 0.015523 -0.004821 +In 4.38853 4.38853 4.39213 -0.007644 -0.007644 -0.003201 +P 11.63251 11.63251 8.81966 -0.008339 -0.008339 0.003255 +P 11.67557 8.76717 -0.02553 -0.016345 0.005541 0.00495 +P 8.76717 11.67557 -0.02553 0.005541 -0.016345 0.00495 +P 11.67529 8.79034 5.88009 -0.006865 -0.008732 -0.00358 +P 11.63123 5.92554 8.74359 -0.005532 -0.001714 -0.002842 +P 8.79034 11.67529 5.88009 -0.008732 -0.006865 -0.00358 +P 8.78942 5.88136 -0.02514 -0.004021 0.004897 0.002357 +P 5.92554 11.63123 8.74359 -0.001714 -0.005532 -0.002842 +P 5.88136 8.78942 -0.02514 0.004897 -0.004021 0.002357 +P 8.76653 5.88106 5.8799 0.007358 0.003339 -0.003187 +P 5.88106 8.76653 5.8799 0.003339 0.007358 -0.003187 +P 5.92665 5.92665 8.81929 -0.010021 -0.010021 0.002953 +P 2.92303 8.778 8.7815 0.010697 -0.002673 -0.002669 +P 8.778 2.92303 8.7815 -0.002673 0.010697 -0.002669 +P 8.77796 8.77796 2.9283 -0.005292 -0.005292 -0.003552 +P 2.9318 11.70157 11.694 0.003941 0.004 0.000905 +P 11.70157 2.9318 11.694 0.004 0.003941 0.000905 +P 0.00087 0.00087 2.90882 0.003448 0.003448 0.002551 +P 2.91612 11.70073 5.86889 0.00503 0.004722 0.000112 +P 11.70073 2.91612 5.86889 0.004722 0.00503 0.000112 +P 2.91641 5.85629 11.69587 0.001332 -0.008805 -0.002565 +P 0.0027 5.84673 2.94609 -0.012784 0.00565 -0.005462 +P 5.85629 2.91641 11.69587 -0.008805 0.001332 -0.002565 +P 5.84673 0.0027 2.94609 0.00565 -0.012784 -0.005462 +P 2.93167 5.85573 5.8675 -0.000407 -0.003907 -0.000802 +P 5.85573 2.93167 5.8675 -0.003907 -0.000407 -0.000802 +P 5.84676 5.84676 2.90884 -0.003955 -0.003955 0.011199 +P 2.92454 2.92454 8.78199 0.009768 0.009768 -0.005959 +P 2.92364 8.77893 2.92713 0.005136 0.004333 0.002185 +P 8.77893 2.92364 2.92713 0.004333 0.005136 0.002185 +P 2.92301 2.92301 2.9284 0.005042 0.005042 -0.003759 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90402076 stress="-16.23508 0.05304 0.05895 0.05304 -16.23508 0.05895 0.05895 0.05895 -14.92337" pbc="T T T" +In 10.07795 10.07795 10.15056 0.018621 0.018621 0.008546 +In 10.07714 7.4795 7.41036 0.026598 -0.014725 0.001078 +In 7.4795 10.07714 7.41036 -0.014725 0.026598 0.001078 +In 7.48041 7.48041 10.1495 -0.012495 -0.012495 0.014019 +In 1.44475 10.24537 7.33223 0.014578 -0.004265 -0.013233 +In 1.44494 7.31331 10.23122 0.017137 -0.009562 0.014221 +In 10.24537 1.44475 7.33223 -0.004265 0.014578 -0.013233 +In 10.24626 7.30982 1.46918 0.013775 -0.003663 0.00751 +In 7.31331 1.44494 10.23122 -0.009562 0.017137 0.014221 +In 7.30982 10.24626 1.46918 -0.003663 0.013775 0.00751 +In 10.24725 10.24725 4.38571 0.005893 0.005893 -0.005302 +In 10.24483 4.40007 10.23127 -0.009013 0.012248 0.007534 +In 4.40007 10.24483 10.23127 0.012248 -0.009013 0.007534 +In 7.30848 7.30848 4.38653 0.001306 0.001306 -0.019056 +In 7.31171 4.40223 7.33053 0.010449 -0.00898 0.005002 +In 4.40223 7.31171 7.33053 -0.00898 0.010449 0.005002 +In 1.44044 1.44044 10.2406 -0.009997 -0.009997 0.00931 +In 1.45114 10.23943 1.44021 -0.005243 0.004135 0.015708 +In 10.23943 1.45114 1.44021 0.004135 -0.005243 0.015708 +In 1.45072 7.31784 4.41173 0.002731 -0.002668 0.014432 +In 1.43847 4.4105 7.32059 -0.003532 -0.006434 0.003475 +In 7.31784 1.45072 4.41173 -0.002668 0.002731 0.014432 +In 4.4105 1.43847 7.32059 -0.006434 -0.003532 0.003475 +In 7.31822 4.39743 1.44356 0.00163 0.003648 -0.010022 +In 4.39743 7.31822 1.44356 0.003648 0.00163 -0.010022 +In 10.24071 4.39735 4.41276 -0.005157 0.000413 0.004384 +In 4.39735 10.24071 4.41276 0.000413 -0.005157 0.004384 +In 4.40945 4.40945 10.24366 0.003955 0.003955 -0.009002 +In 1.45805 1.45805 4.39384 0.006599 0.006599 -0.011837 +In 1.45677 4.38947 1.46336 0.039256 -0.020955 -0.008654 +In 4.38947 1.45677 1.46336 -0.020955 0.039256 -0.008654 +In 4.38847 4.38847 4.39387 -0.003993 -0.003993 -0.021943 +P 11.64404 11.64404 8.80891 -0.025244 -0.025244 0.027894 +P 11.67415 8.77116 -0.02892 -0.038203 0.011303 -0.004301 +P 8.77116 11.67415 -0.02892 0.011303 -0.038203 -0.004301 +P 11.67288 8.78842 5.88357 -0.014974 -0.036116 0.007985 +P 11.64285 5.91419 8.75456 -0.027895 0.01256 -0.021728 +P 8.78842 11.67288 5.88357 -0.036116 -0.014974 0.007985 +P 8.7859 5.88419 -0.02933 -0.011119 0.007433 -0.009491 +P 5.91419 11.64285 8.75456 0.01256 -0.027895 -0.021728 +P 5.88419 8.7859 -0.02933 0.007433 -0.011119 -0.009491 +P 8.77119 5.88399 5.88452 0.013513 0.005921 -0.003801 +P 5.88399 8.77119 5.88452 0.005921 0.013513 -0.003801 +P 5.91633 5.91633 8.80936 -0.006816 -0.006816 0.013756 +P 2.92174 8.77916 8.78168 0.019229 -0.011295 -0.01227 +P 8.77916 2.92174 8.78168 -0.011295 0.019229 -0.01227 +P 8.77985 8.77985 2.92892 -0.020569 -0.020569 -0.003614 +P 2.92841 11.69953 11.69642 0.005289 0.020935 0.006201 +P 11.69953 2.92841 11.69642 0.020935 0.005289 0.006201 +P -0.00236 -0.00236 2.91379 0.013153 0.013153 -0.002428 +P 2.91779 11.69921 5.86627 0.011324 0.01213 -0.001373 +P 11.69921 2.91779 5.86627 0.01213 0.011324 -0.001373 +P 2.91867 5.8587 11.69869 -0.005645 -0.025409 -0.004926 +P 0.00081 5.84871 2.94066 -0.026239 0.018285 -0.001023 +P 5.8587 2.91867 11.69869 -0.025409 -0.005645 -0.004926 +P 5.84871 0.00081 2.94066 0.018285 -0.026239 -0.001023 +P 2.92963 5.85583 5.86537 -0.00795 0.002515 -0.004538 +P 5.85583 2.92963 5.86537 0.002515 -0.00795 -0.004538 +P 5.84904 5.84904 2.91198 -0.000258 -0.000258 0.034308 +P 2.92256 2.92256 8.78076 0.026552 0.026552 -0.002163 +P 2.92357 8.77903 2.92745 0.006324 0.005629 0.000872 +P 8.77903 2.92357 2.92745 0.005629 0.006324 0.000872 +P 2.92292 2.92292 2.92945 0.003352 0.003352 -0.018574 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90515119 stress="-16.4028 0.03432 0.03473 0.03432 -16.4028 0.03474 0.03473 0.03474 -14.81075" pbc="T T T" +In 10.07212 10.07212 10.15914 0.014282 0.014282 0.005576 +In 10.07162 7.48493 7.40124 0.019575 -0.01289 0.003645 +In 7.48493 10.07162 7.40124 -0.01289 0.019575 0.003645 +In 7.48609 7.48609 10.15886 -0.011001 -0.011001 0.008049 +In 1.44396 10.24582 7.33438 0.008256 -0.003771 -0.013407 +In 1.44419 7.31192 10.22942 0.008948 -0.00544 0.011343 +In 10.24582 1.44396 7.33438 -0.003771 0.008256 -0.013407 +In 10.2482 7.30813 1.47177 0.007718 -0.001777 0.005986 +In 7.31192 1.44419 10.22942 -0.00544 0.008948 0.011343 +In 7.30813 10.2482 1.47177 -0.001777 0.007718 0.005986 +In 10.24845 10.24845 4.38309 0.003511 0.003511 -0.004172 +In 10.24537 4.40214 10.22912 -0.006767 0.009064 0.007887 +In 4.40214 10.24537 10.22912 0.009064 -0.006767 0.007887 +In 7.30675 7.30675 4.38374 0.004122 0.004122 -0.013272 +In 7.31085 4.40345 7.33279 0.008401 -0.004291 0.001328 +In 4.40345 7.31085 7.33279 -0.004291 0.008401 0.001328 +In 1.4389 1.4389 10.24016 -0.006621 -0.006621 0.005646 +In 1.45265 10.23968 1.43914 -0.004398 0.003375 0.012126 +In 10.23968 1.45265 1.43914 0.003375 -0.004398 0.012126 +In 1.45228 7.31784 4.41315 0.001725 -0.002714 0.009122 +In 1.43756 4.41174 7.32138 -0.003545 -0.004258 0.004213 +In 7.31784 1.45228 4.41315 -0.002714 0.001725 0.009122 +In 4.41174 1.43756 7.32138 -0.004258 -0.003545 0.004213 +In 7.31786 4.39602 1.44225 0.001075 0.00297 -0.007169 +In 4.39602 7.31786 1.44225 0.00297 0.001075 -0.007169 +In 10.24034 4.39594 4.41423 -0.002414 -0.000198 0.000719 +In 4.39594 10.24034 4.41423 -0.000198 -0.002414 0.000719 +In 4.41119 4.41119 10.24309 0.004176 0.004176 -0.009973 +In 1.45827 1.45827 4.39326 0.006691 0.006691 -0.00641 +In 1.4579 4.38926 1.46358 0.02738 -0.016369 -0.006751 +In 4.38926 1.4579 1.46358 -0.016369 0.02738 -0.006751 +In 4.3885 4.3885 4.39301 -0.00582 -0.00582 -0.012569 +P 11.6383 11.6383 8.81425 -0.017005 -0.017005 0.01579 +P 11.67485 8.76918 -0.02724 -0.027402 0.008374 0.000272 +P 8.76918 11.67485 -0.02724 0.008374 -0.027402 0.000272 +P 11.67408 8.78938 5.88184 -0.011035 -0.022445 0.002265 +P 11.63707 5.91983 8.74911 -0.01694 0.005618 -0.012492 +P 8.78938 11.67408 5.88184 -0.022445 -0.011035 0.002265 +P 8.78765 5.88278 -0.02725 -0.00754 0.006255 -0.003602 +P 5.91983 11.63707 8.74911 0.005618 -0.01694 -0.012492 +P 5.88278 8.78765 -0.02725 0.006255 -0.00754 -0.003602 +P 8.76887 5.88253 5.88222 0.010403 0.0047 -0.003475 +P 5.88253 8.76887 5.88222 0.0047 0.010403 -0.003475 +P 5.92146 5.92146 8.8143 -0.008228 -0.008228 0.008524 +P 2.92238 8.77858 8.78159 0.014981 -0.007012 -0.007486 +P 8.77858 2.92238 8.78159 -0.007012 0.014981 -0.007486 +P 8.77891 8.77891 2.92861 -0.01297 -0.01297 -0.00356 +P 2.9301 11.70055 11.69522 0.004619 0.012468 0.003579 +P 11.70055 2.9301 11.69522 0.012468 0.004619 0.003579 +P -0.00075 -0.00075 2.91132 0.008297 0.008297 4.4e-5 +P 2.91696 11.69997 5.86757 0.008191 0.008422 -0.000633 +P 11.69997 2.91696 5.86757 0.008422 0.008191 -0.000633 +P 2.91755 5.8575 11.69729 -0.00217 -0.017127 -0.003733 +P 0.00175 5.84772 2.94336 -0.019558 0.011999 -0.003216 +P 5.8575 2.91755 11.69729 -0.017127 -0.00217 -0.003733 +P 5.84772 0.00175 2.94336 0.011999 -0.019558 -0.003216 +P 2.93065 5.85578 5.86643 -0.004213 -0.000668 -0.002679 +P 5.85578 2.93065 5.86643 -0.000668 -0.004213 -0.002679 +P 5.84791 5.84791 2.91042 -0.002072 -0.002072 0.022814 +P 2.92354 2.92354 8.78137 0.018166 0.018166 -0.004024 +P 2.9236 8.77898 2.92729 0.00573 0.004982 0.001531 +P 8.77898 2.9236 2.92729 0.004982 0.00573 0.001531 +P 2.92297 2.92297 2.92893 0.004186 0.004186 -0.011206 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.85053669 stress="-19.87936 -0.19869 0.16567 -0.19869 -19.87936 0.16567 0.16567 0.16567 -14.72939" pbc="T T T" +In 9.97264 9.97264 10.23106 0.036217 0.036217 0.02123 +In 9.97212 7.59017 7.32977 0.044047 -0.080856 -0.003196 +In 7.59017 9.97212 7.32977 -0.080856 0.044047 -0.003196 +In 7.59129 7.59129 10.23185 -0.078194 -0.078194 0.008196 +In 1.42218 10.24653 7.33918 0.039026 -0.026153 0.021189 +In 1.42246 7.31666 10.22187 0.035308 -0.013117 -0.017161 +In 10.24653 1.42218 7.33918 -0.026153 0.039026 0.021189 +In 10.26449 7.29793 1.4992 -0.030799 -0.019441 -0.006638 +In 7.31666 1.42246 10.22187 -0.013117 0.035308 -0.017161 +In 7.29793 10.26449 1.4992 -0.019441 -0.030799 -0.006638 +In 10.2519 10.2519 4.36744 0.061654 0.061654 -0.084461 +In 10.24542 4.41728 10.22211 -0.020939 0.041205 -0.012291 +In 4.41728 10.24542 10.22211 0.041205 -0.020939 -0.012291 +In 7.31049 7.31049 4.36697 -0.094713 -0.094713 -0.07617 +In 7.31703 4.41708 7.33894 -0.020688 0.055682 0.026327 +In 4.41708 7.31703 7.33894 0.055682 -0.020688 0.026327 +In 1.38475 1.38475 10.23465 0.109703 0.109703 -0.03822 +In 1.44498 10.24493 1.44541 0.076276 -0.030738 -0.023691 +In 10.24493 1.44498 1.44541 -0.030738 0.076276 -0.023691 +In 1.4521 7.32528 4.40936 0.054753 -0.06858 0.019491 +In 1.39355 4.44786 7.33686 0.106207 -0.036365 0.023954 +In 7.32528 1.4521 4.40936 -0.06858 0.054753 0.019491 +In 4.44786 1.39355 7.33686 -0.036365 0.106207 0.023954 +In 7.31426 4.39718 1.44155 -0.001867 -0.013245 -0.00933 +In 4.39718 7.31426 1.44155 -0.013245 -0.001867 -0.00933 +In 10.24129 4.3883 4.41375 -0.008004 0.03357 -0.019741 +In 4.3883 10.24129 4.41375 0.03357 -0.008004 -0.019741 +In 4.44655 4.44655 10.22516 -0.067712 -0.067712 -0.058433 +In 1.46918 1.46918 4.39617 0.016123 0.016123 0.056969 +In 1.46482 4.37922 1.45109 0.037917 0.034239 -0.028804 +In 4.37922 1.46482 1.45109 0.034239 0.037917 -0.028804 +In 4.38291 4.38291 4.40248 0.012042 0.012042 0.02617 +P 11.55246 11.55246 8.84495 0.064955 0.064955 -0.009216 +P 11.67222 8.75915 11.70621 0.036309 0.015358 -0.002024 +P 8.75915 11.67222 11.70621 0.015358 0.036309 -0.002024 +P 11.67264 8.80025 5.8553 0.055136 -0.007688 0.033255 +P 11.55361 6.00523 8.71729 0.07216 -0.109037 0.013352 +P 8.80025 11.67264 5.8553 -0.007688 0.055136 0.033255 +P 8.80019 5.88614 11.70596 0.021023 -0.057814 -0.004819 +P 6.00523 11.55361 8.71729 -0.109037 0.07216 0.013352 +P 5.88614 8.80019 11.70596 -0.057814 0.021023 -0.004819 +P 8.76013 5.88645 5.85569 0.026494 -0.084263 0.030319 +P 5.88645 8.76013 5.85569 -0.084263 0.026494 0.030319 +P 6.00409 6.00409 8.84405 -0.100858 -0.100858 -0.019685 +P 2.92242 8.78 8.78065 -0.023089 0.018225 -0.00459 +P 8.78 2.92242 8.78065 0.018225 -0.023089 -0.00459 +P 8.78013 8.78013 2.92777 0.013988 0.013988 -0.041911 +P 2.92892 11.69295 11.69266 -0.002268 0.008268 -0.071199 +P 11.69295 2.92892 11.69266 0.008268 -0.002268 -0.071199 +P 0.01412 0.01412 2.91191 -0.034113 -0.034113 0.042398 +P 2.91665 11.69289 5.87279 -0.044531 0.048153 0.058495 +P 11.69289 2.91665 5.87279 0.048153 -0.044531 0.058495 +P 2.9166 5.86523 11.68749 -0.026959 -0.049983 -0.065238 +P 0.01698 5.8348 2.94626 -0.004338 -0.031047 0.050925 +P 5.86523 2.9166 11.68749 -0.049983 -0.026959 -0.065238 +P 5.8348 0.01698 2.94626 -0.031047 -0.004338 0.050925 +P 2.93122 5.86518 5.87205 -0.034857 -0.043003 0.066304 +P 5.86518 2.93122 5.87205 -0.043003 -0.034857 0.066304 +P 5.83819 5.83819 2.91184 0.024479 0.024479 0.014273 +P 2.9088 2.9088 8.78403 0.057063 0.057063 0.006565 +P 2.92343 8.77914 2.92305 0.002426 0.017538 -0.005212 +P 8.77914 2.92343 2.92305 0.017538 0.002426 -0.005212 +P 2.92755 2.92755 2.92411 -0.010285 -0.010285 0.012935 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512979 stress="-16.32838 0.03225 0.03289 0.03225 -16.32838 0.03289 0.03289 0.03289 -14.85347" pbc="T T T" +In 10.07474 10.07474 10.15583 0.013538 0.013538 0.005421 +In 10.07423 7.48249 7.40496 0.01871 -0.012744 0.002167 +In 7.48249 10.07423 7.40496 -0.012744 0.01871 0.002167 +In 7.48359 7.48359 10.15528 -0.011244 -0.011244 0.008172 +In 1.44445 10.24557 7.33324 0.008221 -0.004266 -0.011357 +In 1.44467 7.31236 10.23037 0.00892 -0.005573 0.010307 +In 10.24557 1.44445 7.33324 -0.004266 0.008221 -0.011357 +In 10.24758 7.30877 1.47086 0.006692 -0.002061 0.005134 +In 7.31236 1.44467 10.23037 -0.005573 0.00892 0.010307 +In 7.30877 10.24758 1.47086 -0.002061 0.006692 0.005134 +In 10.24804 10.24804 4.38405 0.002758 0.002758 -0.004074 +In 10.24502 4.4015 10.23014 -0.006544 0.009276 0.006858 +In 4.4015 10.24502 10.23014 0.009276 -0.006544 0.006858 +In 7.30752 7.30752 4.38458 0.002358 0.002358 -0.011367 +In 7.31137 4.40288 7.33191 0.006902 -0.003236 0.000897 +In 4.40288 7.31137 7.33191 -0.003236 0.006902 0.000897 +In 1.43938 1.43938 10.24045 -0.006299 -0.006299 0.004045 +In 1.45196 10.23965 1.43982 -0.003519 0.002895 0.010593 +In 10.23965 1.45196 1.43982 0.002895 -0.003519 0.010593 +In 1.45169 7.31778 4.41277 0.001651 -0.002781 0.008564 +In 1.43785 4.41116 7.32115 -0.002548 -0.003139 0.004166 +In 7.31778 1.45169 4.41277 -0.002781 0.001651 0.008564 +In 4.41116 1.43785 7.32115 -0.003139 -0.002548 0.004166 +In 7.31803 4.39664 1.44263 -0.000204 0.003058 -0.007002 +In 4.39664 7.31803 1.44263 0.003058 -0.000204 -0.007002 +In 10.24043 4.3965 4.41366 -0.00285 0.000738 0.0021 +In 4.3965 10.24043 4.41366 0.000738 -0.00285 0.0021 +In 4.41058 4.41058 10.24312 0.003961 0.003961 -0.008734 +In 1.45832 1.45832 4.39336 0.006595 0.006595 -0.007147 +In 1.45801 4.38901 1.46335 0.025544 -0.013356 -0.004831 +In 4.38901 1.45801 1.46335 -0.013356 0.025544 -0.004831 +In 4.38837 4.38837 4.3931 -0.00445 -0.00445 -0.01268 +P 11.64025 11.64025 8.81244 -0.016655 -0.016655 0.014986 +P 11.67401 8.77014 -0.02791 -0.025564 0.008114 -0.00132 +P 8.77014 11.67401 -0.02791 0.008114 -0.025564 -0.00132 +P 11.67338 8.78854 5.88258 -0.010745 -0.023204 0.003799 +P 11.63903 5.91769 8.75103 -0.016708 0.006877 -0.01192 +P 8.78854 11.67338 5.88258 -0.023204 -0.010745 0.003799 +P 8.78679 5.88347 -0.02815 -0.007746 0.006637 -0.003985 +P 5.91769 11.63903 8.75103 0.006877 -0.016708 -0.01192 +P 5.88347 8.78679 -0.02815 0.006637 -0.007746 -0.003985 +P 8.77001 5.88321 5.88307 0.009178 0.005313 -0.002796 +P 5.88321 8.77001 5.88307 0.005313 0.009178 -0.002796 +P 5.91924 5.91924 8.8125 -0.006255 -0.006255 0.007293 +P 2.92243 8.77867 8.78148 0.013121 -0.006756 -0.006509 +P 8.77867 2.92243 8.78148 -0.006756 0.013121 -0.006509 +P 8.77902 8.77902 2.92866 -0.012591 -0.012591 -0.004077 +P 2.92952 11.7004 11.69577 0.003962 0.012502 0.004249 +P 11.7004 2.92952 11.69577 0.012502 0.003962 0.004249 +P -0.00123 -0.00123 2.91231 0.009288 0.009288 0.000861 +P 2.91746 11.69984 5.86704 0.007815 0.00916 -0.002075 +P 11.69984 2.91746 5.86704 0.00916 0.007815 -0.002075 +P 2.91795 5.85763 11.69778 -0.00131 -0.017746 -0.003393 +P 0.00098 5.84836 2.94222 -0.015252 0.009828 -0.002951 +P 5.85763 2.91795 11.69778 -0.017746 -0.00131 -0.003393 +P 5.84836 0.00098 2.94222 0.009828 -0.015252 -0.002951 +P 2.93016 5.85579 5.86595 -0.004597 -0.000531 -0.002662 +P 5.85579 2.93016 5.86595 -0.000531 -0.004597 -0.002662 +P 5.84832 5.84832 2.91151 -0.001319 -0.001319 0.021868 +P 2.92352 2.92352 8.78105 0.017191 0.017191 -0.001806 +P 2.92371 8.7791 2.92739 0.004423 0.003523 0.001061 +P 8.7791 2.92371 2.92739 0.003523 0.004423 0.001061 +P 2.92303 2.92303 2.92891 0.003044 0.003044 -0.010947 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90483572 stress="-16.11631 0.02606 0.02693 0.02606 -16.11631 0.02693 0.02693 0.02693 -15.00016" pbc="T T T" +In 10.08261 10.08261 10.14588 0.010927 0.010927 0.004544 +In 10.08205 7.47519 7.41613 0.015905 -0.012161 -0.001169 +In 7.47519 10.08205 7.41613 -0.012161 0.015905 -0.001169 +In 7.4761 7.4761 10.14454 -0.011792 -0.011792 0.007254 +In 1.4459 10.2448 7.32985 0.008274 -0.005866 -0.005641 +In 1.44613 7.3137 10.23323 0.008892 -0.005725 0.007403 +In 10.2448 1.4459 7.32985 -0.005866 0.008274 -0.005641 +In 10.24572 7.31069 1.46811 0.003346 -0.002708 0.002167 +In 7.3137 1.44613 10.23323 -0.005725 0.008892 0.007403 +In 7.31069 10.24572 1.46811 -0.002708 0.003346 0.002167 +In 10.24682 10.24682 4.38694 0.000441 0.000441 -0.003421 +In 10.24395 4.39957 10.2332 -0.006047 0.009789 0.003911 +In 4.39957 10.24395 10.2332 0.009789 -0.006047 0.003911 +In 7.30986 7.30986 4.38712 -0.002705 -0.002705 -0.005104 +In 7.31291 4.40115 7.32928 0.002508 -0.000188 -0.00071 +In 4.40115 7.31291 7.32928 -0.000188 0.002508 -0.00071 +In 1.44082 1.44082 10.24132 -0.005235 -0.005235 -0.000731 +In 1.44987 10.23955 1.44184 -0.001382 0.001254 0.006209 +In 10.23955 1.44987 1.44184 0.001254 -0.001382 0.006209 +In 1.44993 7.31762 4.41162 0.000852 -0.002788 0.006546 +In 1.43872 4.4094 7.32046 0.000278 0.000403 0.004006 +In 7.31762 1.44993 4.41162 -0.002788 0.000852 0.006546 +In 4.4094 1.43872 7.32046 0.000403 0.000278 0.004006 +In 7.31852 4.39851 1.44377 -0.003844 0.003759 -0.006293 +In 4.39851 7.31852 1.44377 0.003759 -0.003844 -0.006293 +In 10.24073 4.39818 4.41193 -0.004177 0.004098 0.005881 +In 4.39818 10.24073 4.41193 0.004098 -0.004177 0.005881 +In 4.40875 4.40875 10.24318 0.003313 0.003313 -0.004786 +In 1.45847 1.45847 4.39366 0.0062 0.0062 -0.009386 +In 1.45832 4.38826 1.46267 0.019789 -0.004252 0.000919 +In 4.38826 1.45832 1.46267 -0.004252 0.019789 0.000919 +In 4.38798 4.38798 4.39337 -0.000357 -0.000357 -0.012804 +P 11.64608 11.64608 8.80699 -0.015318 -0.015318 0.012384 +P 11.67149 8.77303 -0.02991 -0.019898 0.007535 -0.006173 +P 8.77303 11.67149 -0.02991 0.007535 -0.019898 -0.006173 +P 11.67126 8.78602 5.88479 -0.009671 -0.025616 0.008502 +P 11.64493 5.91126 8.75681 -0.015715 0.010394 -0.009989 +P 8.78602 11.67126 5.88479 -0.025616 -0.009671 0.008502 +P 8.78423 5.88554 -0.03087 -0.008527 0.007587 -0.005184 +P 5.91126 11.64493 8.75681 0.010394 -0.015715 -0.009989 +P 5.88554 8.78423 -0.03087 0.007587 -0.008527 -0.005184 +P 8.77343 5.88525 5.88561 0.005708 0.006933 -0.000671 +P 5.88525 8.77343 5.88561 0.006933 0.005708 -0.000671 +P 5.91258 5.91258 8.80709 -0.000505 -0.000505 0.003379 +P 2.92258 8.77894 8.78113 0.007546 -0.00596 -0.003562 +P 8.77894 2.92258 8.78113 -0.00596 0.007546 -0.003562 +P 8.77935 8.77935 2.92882 -0.011438 -0.011438 -0.005628 +P 2.92778 11.69995 11.69743 0.002067 0.012698 0.006223 +P 11.69995 2.92778 11.69743 0.012698 0.002067 0.006223 +P -0.00265 -0.00265 2.91527 0.012293 0.012293 0.003313 +P 2.91895 11.69945 5.86543 0.006611 0.011468 -0.006339 +P 11.69945 2.91895 5.86543 0.011468 0.006611 -0.006339 +P 2.91916 5.85802 11.69923 0.001191 -0.01967 -0.002421 +P -0.00135 5.85028 2.93878 -0.002308 0.003256 -0.002083 +P 5.85802 2.91916 11.69923 -0.01967 0.001191 -0.002421 +P 5.85028 -0.00135 2.93878 0.003256 -0.002308 -0.002083 +P 2.92868 5.85581 5.86452 -0.005692 -0.000206 -0.002573 +P 5.85581 2.92868 5.86452 -0.000206 -0.005692 -0.002573 +P 5.84955 5.84955 2.91478 0.000894 0.000894 0.01898 +P 2.92345 2.92345 8.78007 0.014236 0.014236 0.004897 +P 2.92402 8.77947 2.92768 0.000506 -0.000816 -0.000338 +P 8.77947 2.92402 2.92768 -0.000816 0.000506 -0.000338 +P 2.92324 2.92324 2.92885 -0.000383 -0.000383 -0.010134 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.86765371 stress="-19.74903 -0.06679 0.12854 -0.06679 -19.74903 0.12854 0.12854 0.12854 -14.72469" pbc="T T T" +In 9.97505 9.97505 10.23229 0.045835 0.045835 0.01269 +In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 +In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 +In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 +In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 +In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 +In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 +In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 +In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 +In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 +In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 +In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 +In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 +In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 +In 7.31621 4.41845 7.34051 -0.016397 0.032486 0.022298 +In 4.41845 7.31621 7.34051 0.032486 -0.016397 0.022298 +In 1.39133 1.39133 10.23235 0.078942 0.078942 -0.038385 +In 1.44958 10.2431 1.44397 0.044101 0.00472 -0.015514 +In 10.2431 1.44958 1.44397 0.00472 0.044101 -0.015514 +In 1.45618 7.3225 4.41066 0.02776 -0.059937 0.019773 +In 1.40073 4.44338 7.33929 0.052622 -0.019351 0.008593 +In 7.3225 1.45618 4.41066 -0.059937 0.02776 0.019773 +In 4.44338 1.40073 7.33929 -0.019351 0.052622 0.008593 +In 7.31412 4.39496 1.44054 -0.011712 -0.009605 -0.011298 +In 4.39496 7.31412 1.44054 -0.009605 -0.011712 -0.011298 +In 10.24038 4.38783 4.41331 0.022551 0.018366 0.002689 +In 4.38783 10.24038 4.41331 0.018366 0.022551 0.002689 +In 4.44024 4.44024 10.22091 -0.021987 -0.021987 -0.022745 +In 1.47042 1.47042 4.39934 -0.004683 -0.004683 0.038504 +In 1.46685 4.38024 1.44887 0.011616 0.021112 -0.011921 +In 4.38024 1.46685 1.44887 0.021112 0.011616 -0.011921 +In 4.38305 4.38305 4.40454 0.009336 0.009336 0.019891 +P 11.55601 11.55601 8.8445 0.063548 0.063548 -0.003715 +P 11.67411 8.75985 11.70622 0.029102 -0.008021 -0.001174 +P 8.75985 11.67411 11.70622 -0.008021 0.029102 -0.001174 +P 11.67559 8.79981 5.85701 0.031474 -0.006013 0.00733 +P 11.55765 5.99897 8.71806 0.070755 -0.08218 0.00418 +P 8.79981 11.67559 5.85701 -0.006013 0.031474 0.00733 +P 8.8013 5.88282 11.7058 0.000364 -0.03675 -0.00313 +P 5.99897 11.55765 8.71806 -0.08218 0.070755 0.00418 +P 5.88282 8.8013 11.7058 -0.03675 0.000364 -0.00313 +P 8.76152 5.88172 5.85727 -0.004201 -0.03964 0.00511 +P 5.88172 8.76152 5.85727 -0.03964 -0.004201 0.00511 +P 5.99817 5.99817 8.84294 -0.078398 -0.078398 0.007787 +P 2.9227 8.78094 8.7804 -0.009993 -0.003637 0.000547 +P 8.78094 2.9227 8.7804 -0.003637 -0.009993 0.000547 +P 8.78085 8.78085 2.92555 -0.004853 -0.004853 -0.009261 +P 2.93014 11.69303 11.68833 9.0e-6 0.01994 -0.043359 +P 11.69303 2.93014 11.68833 0.01994 9.0e-6 -0.043359 +P 0.01382 0.01382 2.91257 -0.005985 -0.005985 0.00394 +P 2.91538 11.69476 5.87581 -0.018313 0.035808 0.045008 +P 11.69476 2.91538 5.87581 0.035808 -0.018313 0.045008 +P 2.91628 5.86297 11.68402 -0.01034 -0.036207 -0.049093 +P 0.01657 5.8331 2.94822 0.00625 -0.013758 0.027739 +P 5.86297 2.91628 11.68402 -0.036207 -0.01034 -0.049093 +P 5.8331 0.01657 2.94822 -0.013758 0.00625 0.027739 +P 2.93087 5.86293 5.87642 -0.011581 -0.029563 0.043486 +P 5.86293 2.93087 5.87642 -0.029563 -0.011581 0.043486 +P 5.83784 5.83784 2.91096 0.0053 0.0053 -0.001863 +P 2.91462 2.91462 8.78317 0.010952 0.010952 0.010319 +P 2.92436 8.78003 2.92368 -0.000685 -0.005087 -0.005173 +P 8.78003 2.92436 2.92368 -0.005087 -0.000685 -0.005173 +P 2.92699 2.92699 2.92539 6.0e-6 6.0e-6 -0.001063 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87856975 stress="-19.49782 0.15223 0.07519 0.15223 -19.49782 0.07519 0.07519 0.07519 -14.6799" pbc="T T T" +In 9.9791 9.9791 10.23436 0.062151 0.062151 -0.001771 +In 9.9796 7.57756 7.32899 0.078643 -0.073934 0.004074 +In 7.57756 9.9796 7.32899 -0.073934 0.078643 0.004074 +In 7.57933 7.57933 10.23344 -0.085151 -0.085151 0.002818 +In 1.42885 10.24245 7.3427 -0.022233 0.032747 0.014852 +In 1.42867 7.31547 10.21888 -0.030355 -0.000945 -0.019739 +In 10.24245 1.42885 7.3427 0.032747 -0.022233 0.014852 +In 10.259 7.29637 1.49811 0.056664 -0.022889 -0.009654 +In 7.31547 1.42867 10.21888 -0.000945 -0.030355 -0.019739 +In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 +In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 +In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 +In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 +In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 +In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 +In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 +In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 +In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 +In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 +In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 +In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 +In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 +In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 +In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 +In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 +In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 +In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 +In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 +In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 +In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 +In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 +In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 +P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 +P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 +P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 +P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 +P 11.56444 5.98843 8.71935 0.068645 -0.037 -0.011263 +P 8.79905 11.68055 5.85989 -0.00398 -0.007568 -0.035504 +P 8.80316 5.87723 11.70553 -0.034615 -0.001157 0.000247 +P 5.98843 11.56444 8.71935 -0.037 0.068645 -0.011263 +P 5.87723 8.80316 11.70553 -0.001157 -0.034615 0.000247 +P 8.76386 5.87376 5.85994 -0.054627 0.033919 -0.035856 +P 5.87376 8.76386 5.85994 0.033919 -0.054627 -0.035856 +P 5.98821 5.98821 8.84108 -0.040809 -0.040809 0.054296 +P 2.92319 8.78251 8.77998 0.012373 -0.040828 0.00957 +P 8.78251 2.92319 8.77998 -0.040828 0.012373 0.00957 +P 8.78205 8.78205 2.92182 -0.035968 -0.035968 0.044828 +P 2.93218 11.69317 11.68106 0.003389 0.039587 0.003388 +P 11.69317 2.93218 11.68106 0.039587 0.003389 0.003388 +P 0.01331 0.01331 2.91368 0.041872 0.041872 -0.060115 +P 2.91324 11.69792 5.88087 0.025332 0.015655 0.022983 +P 11.69792 2.91324 5.88087 0.015655 0.025332 0.022983 +P 2.91574 5.85917 11.67819 0.017939 -0.013133 -0.022157 +P 0.01588 5.83025 2.95152 0.024384 0.01523 -0.011005 +P 5.85917 2.91574 11.67819 -0.013133 0.017939 -0.022157 +P 5.83025 0.01588 2.95152 0.01523 0.024384 -0.011005 +P 2.93027 5.85913 5.88377 0.027815 -0.00617 0.004433 +P 5.85913 2.93027 5.88377 -0.00617 0.027815 0.004433 +P 5.83724 5.83724 2.90948 -0.027733 -0.027733 -0.029713 +P 2.92443 2.92443 8.78173 -0.072892 -0.072892 0.013408 +P 2.92594 8.78152 2.92475 -0.006042 -0.043512 -0.005056 +P 8.78152 2.92594 2.92475 -0.043512 -0.006042 -0.005056 +P 2.92605 2.92605 2.92754 0.017355 0.017355 -0.024689 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89025173 stress="-19.18089 0.06042 -0.01857 0.06042 -19.18089 -0.01857 -0.01857 -0.01857 -14.59611" pbc="T T T" +In 9.98538 9.98538 10.23513 0.058272 0.058272 -0.003421 +In 9.98735 7.56875 7.32907 0.068687 -0.062868 0.002521 +In 7.56875 9.98735 7.32907 -0.062868 0.068687 0.002521 +In 7.56989 7.56989 10.23407 -0.067972 -0.067972 0.00124 +In 1.42905 10.24372 7.34474 -0.013385 0.010048 0.003897 +In 1.42815 7.31508 10.21663 -0.008266 -0.010202 -0.003543 +In 10.24372 1.42905 7.34474 0.010048 -0.013385 0.003897 +In 10.26162 7.29428 1.4971 0.017676 -0.008182 0.002247 +In 7.31508 1.42815 10.21663 -0.010202 -0.008266 -0.003543 +In 7.29428 10.26162 1.4971 -0.008182 0.017676 0.002247 +In 10.25992 10.25992 4.35944 0.00151 0.00151 0.017094 +In 10.24206 4.42036 10.21731 0.012336 -0.004637 -0.005299 +In 4.42036 10.24206 10.21731 -0.004637 0.012336 -0.005299 +In 7.29839 7.29839 4.36016 0.002201 0.002201 0.012429 +In 7.31356 4.42125 7.34542 -0.005268 -0.006621 0.005787 +In 4.42125 7.31356 7.34542 -0.006621 -0.005268 0.005787 +In 1.40924 1.40924 10.224 0.004031 0.004031 -0.004716 +In 1.45996 10.24335 1.44028 0.000124 0.031802 -0.007072 +In 10.24335 1.45996 1.44028 0.031802 0.000124 -0.007072 +In 1.46472 7.31249 4.41529 -0.008891 -0.013741 0.011961 +In 1.41511 4.43332 7.34377 -0.022608 0.007489 -0.016624 +In 7.31249 1.46472 4.41529 -0.013741 -0.008891 0.011961 +In 4.43332 1.41511 7.34377 0.007489 -0.022608 -0.016624 +In 7.31173 4.38936 1.43705 -0.024361 -0.0103 -0.010377 +In 4.38936 7.31173 1.43705 -0.0103 -0.024361 -0.010377 +In 10.24353 4.38622 4.41515 0.032653 -0.014649 0.020301 +In 4.38622 10.24353 4.41515 -0.014649 0.032653 0.020301 +In 4.42952 4.42952 10.21398 0.032582 0.032582 0.040344 +In 1.47055 1.47055 4.40755 -0.009167 -0.009167 -0.017004 +In 1.46937 4.38262 1.44472 -0.013075 -0.004985 0.013664 +In 4.38262 1.46937 1.44472 -0.004985 -0.013075 0.013664 +In 4.38374 4.38374 4.4102 -0.003411 -0.003411 -0.012859 +P 11.56899 11.56899 8.84378 0.038789 0.038789 0.019269 +P 11.67991 8.75811 11.70626 0.010338 -0.016693 0.000296 +P 8.75811 11.67991 11.70626 -0.016693 0.010338 0.000296 +P 11.68216 8.79844 5.85855 -0.001016 0.000476 -0.019059 +P 11.57238 5.98117 8.71909 0.034736 -0.00768 -0.018926 +P 8.79844 11.68216 5.85855 0.000476 -0.001016 -0.019059 +P 8.80145 5.87473 11.70543 -0.015084 0.009816 0.000625 +P 5.98117 11.57238 8.71909 -0.00768 0.034736 -0.018926 +P 5.87473 8.80145 11.70543 0.009816 -0.015084 0.000625 +P 8.7609 5.87277 5.85848 -0.031149 0.021939 -0.016777 +P 5.87277 8.7609 5.85848 0.021939 -0.031149 -0.016777 +P 5.98092 5.98092 8.84422 -0.009605 -0.009605 0.025656 +P 2.9243 8.78022 8.78049 0.002781 -0.016978 0.00116 +P 8.78022 2.9243 8.78049 -0.016978 0.002781 0.00116 +P 8.77996 8.77996 2.92347 -0.011982 -0.011982 0.02967 +P 2.93331 11.69611 11.67814 0.006334 0.022364 0.002973 +P 11.69611 2.93331 11.67814 0.022364 0.006334 0.002973 +P 0.01613 0.01613 2.90979 0.02191 0.02191 -0.031803 +P 2.91415 11.70043 5.88474 0.007326 -9.2e-5 0.00508 +P 11.70043 2.91415 5.88474 -9.2e-5 0.007326 0.00508 +P 2.91681 5.85656 11.67405 -0.008369 0.00532 0.002294 +P 0.01735 5.83012 2.95215 0.018384 0.006353 -0.011292 +P 5.85656 2.91681 11.67405 0.00532 -0.008369 0.002294 +P 5.83012 0.01735 2.95215 0.006353 0.018384 -0.011292 +P 2.93204 5.85704 5.88728 0.024648 -0.001785 -0.003768 +P 5.85704 2.93204 5.88728 -0.001785 0.024648 -0.003768 +P 5.83497 5.83497 2.90668 -0.016818 -0.016818 -0.010768 +P 2.92338 2.92338 8.78208 -0.03837 -0.03837 -0.001614 +P 2.92618 8.779 2.92484 -0.006948 -0.017773 0.008475 +P 8.779 2.92618 2.92484 -0.017773 -0.006948 0.008475 +P 2.92691 2.92691 2.92668 0.002007 0.002007 -0.000599 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89468419 stress="-18.81462 -0.03668 -0.12546 -0.03668 -18.81462 -0.12546 -0.12546 -0.12546 -14.49491" pbc="T T T" +In 9.9924 9.9924 10.23599 0.054262 0.054262 -0.006348 +In 9.99602 7.55891 7.32917 0.058066 -0.051403 0.001722 +In 7.55891 9.99602 7.32917 -0.051403 0.058066 0.001722 +In 7.55933 7.55933 10.23479 -0.049458 -0.049458 -0.001443 +In 1.42928 10.24515 7.34702 -0.003574 -0.015265 -0.008191 +In 1.42757 7.31464 10.21412 0.0162 -0.020481 0.014282 +In 10.24515 1.42928 7.34702 -0.015265 -0.003574 -0.008191 +In 10.26456 7.29194 1.49599 -0.025526 0.007921 0.015471 +In 7.31464 1.42757 10.21412 -0.020481 0.0162 0.014282 +In 7.29194 10.26456 1.49599 0.007921 -0.025526 0.015471 +In 10.26333 10.26333 4.36067 -0.022466 -0.022466 -0.018168 +In 10.24231 4.42203 10.21443 0.007552 -0.025894 0.018797 +In 4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 +In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 +In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 +In 4.42183 7.31216 7.34795 -0.006386 -0.001118 -0.004882 +In 1.41688 1.41688 10.21898 -0.024732 -0.024732 0.035694 +In 1.4629 10.24704 1.43887 0.011559 -0.003744 -0.011769 +In 10.24704 1.4629 1.43887 -0.003744 0.011559 -0.011769 +In 1.46661 7.30653 4.418 0.0009 0.021588 0.002632 +In 1.41768 4.43052 7.3442 -0.00188 0.003799 -0.014079 +In 7.30653 1.46661 4.418 0.021588 0.0009 0.002632 +In 4.43052 1.41768 7.3442 0.003799 -0.00188 -0.014079 +In 7.30932 4.38728 1.43504 -0.020263 -0.018035 -0.00565 +In 4.38728 7.30932 1.43504 -0.018035 -0.020263 -0.00565 +In 10.24877 4.38531 4.41804 -0.012711 -0.023168 -0.001234 +In 4.38531 10.24877 4.41804 -0.023168 -0.012711 -0.001234 +In 4.42941 4.42941 10.21422 -0.001517 -0.001517 0.035177 +In 1.46837 1.46837 4.41077 0.023852 0.023852 -0.044069 +In 1.46838 4.38336 1.44426 0.008735 -0.009269 0.010266 +In 4.38336 1.46838 1.44426 -0.009269 0.008735 0.010266 +In 4.38425 4.38425 4.41266 -0.012393 -0.012393 -0.037996 +P 11.57684 11.57684 8.84385 0.014091 0.014091 0.034966 +P 11.68283 8.75487 11.70628 0.00266 0.017174 0.000367 +P 8.75487 11.68283 11.70628 0.017174 0.00266 0.000367 +P 11.68395 8.79775 5.85706 0.006037 0.005261 -0.000713 +P 11.58125 5.97305 8.71881 -0.00347 0.025337 -0.026965 +P 8.79775 11.68395 5.85706 0.005261 0.006037 -0.000713 +P 8.79954 5.87193 11.70531 0.006742 0.022304 0.000771 +P 5.97305 11.58125 8.71881 0.025337 -0.00347 -0.026965 +P 5.87193 8.79954 11.70531 0.022304 0.006742 0.000771 +P 8.7576 5.87167 5.85686 -0.00446 0.008605 0.004889 +P 5.87167 8.7576 5.85686 0.008605 -0.00446 0.004889 +P 5.97277 5.97277 8.84773 0.026429 0.026429 -0.007926 +P 2.92554 8.77767 8.78107 -0.007872 0.009792 -0.008157 +P 8.77767 2.92554 8.78107 0.009792 -0.007872 -0.008157 +P 8.77762 8.77762 2.92531 0.014476 0.014476 0.012693 +P 2.93457 11.6994 11.67489 0.009495 0.003189 0.002583 +P 11.6994 2.93457 11.67489 0.003189 0.009495 0.002583 +P 0.01929 0.01929 2.90544 -0.000141 -0.000141 -9.6e-5 +P 2.91517 11.70323 5.88906 -0.013099 -0.017997 -0.01529 +P 11.70323 2.91517 5.88906 -0.017997 -0.013099 -0.01529 +P 2.91801 5.85365 11.66942 -0.038177 0.026373 0.030105 +P 0.019 5.82998 2.95285 0.011622 -0.003563 -0.011558 +P 5.85365 2.91801 11.66942 0.026373 -0.038177 0.030105 +P 5.82998 0.019 2.95285 -0.003563 0.011622 -0.011558 +P 2.93401 5.8547 5.8912 0.021091 0.003221 -0.013046 +P 5.8547 2.93401 5.8912 0.003221 0.021091 -0.013046 +P 5.83243 5.83243 2.90355 -0.00475 -0.00475 0.010402 +P 2.9222 2.9222 8.78247 0.002194 0.002194 -0.02016 +P 2.92645 8.77619 2.92495 -0.008192 0.010759 0.023252 +P 8.77619 2.92645 2.92495 0.010759 -0.008192 0.023252 +P 2.92787 2.92787 2.92572 -0.014713 -0.014713 0.025842 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89864308 stress="-18.57884 -0.03224 0.00908 -0.03224 -18.57884 0.00908 0.00908 0.00908 -14.42123" pbc="T T T" +In 9.99952 9.99952 10.23571 0.036158 0.036158 -0.006099 +In 10.00402 7.55111 7.32935 0.03386 -0.025519 -0.005103 +In 7.55111 10.00402 7.32935 -0.025519 0.03386 -0.005103 +In 7.55148 7.55148 10.23489 -0.023261 -0.023261 -0.005708 +In 1.42903 10.24425 7.34704 -0.008287 -0.002451 -0.001572 +In 1.42882 7.31267 10.21457 -0.00287 0.004556 0.00152 +In 10.24425 1.42903 7.34704 -0.002451 -0.008287 -0.001572 +In 10.26325 7.29188 1.497 -0.008529 0.015766 0.008865 +In 7.31267 1.42882 10.21457 0.004556 -0.00287 0.00152 +In 7.29188 10.26325 1.497 0.015766 -0.008529 0.008865 +In 10.26245 10.26245 4.35946 -0.003367 -0.003367 -0.007283 +In 10.24306 4.42028 10.21516 0.003503 0.000136 0.001548 +In 4.42028 10.24306 10.21516 0.000136 0.003503 0.001548 +In 7.29497 7.29497 4.35964 0.004796 0.004796 -0.013271 +In 7.3116 4.42145 7.34835 0.006174 0.000857 -0.00479 +In 4.42145 7.3116 7.34835 0.000857 0.006174 -0.00479 +In 1.41718 1.41718 10.22051 -0.006918 -0.006918 0.024059 +In 1.46489 10.24792 1.43736 0.006493 -0.012296 0.001057 +In 10.24792 1.46489 1.43736 -0.012296 0.006493 0.001057 +In 1.4673 7.3065 4.41913 0.001877 0.014354 4.6e-5 +In 1.41835 4.42994 7.34309 0.002626 0.000569 -0.020484 +In 7.3065 1.4673 4.41913 0.014354 0.001877 4.6e-5 +In 4.42994 1.41835 7.34309 0.000569 0.002626 -0.020484 +In 7.30673 4.38499 1.43388 0.013526 -0.004908 0.011557 +In 4.38499 7.30673 1.43388 -0.004908 0.013526 0.011557 +In 10.24935 4.38295 4.41887 -0.017793 0.002512 -0.006868 +In 4.38295 10.24935 4.41887 0.002512 -0.017793 -0.006868 +In 4.42924 4.42924 10.21743 -0.007943 -0.007943 0.020939 +In 1.46978 1.46978 4.40791 0.000157 0.000157 -0.009672 +In 1.46883 4.38278 1.44502 0.004075 -0.0093 0.012688 +In 4.38278 1.46883 1.44502 -0.0093 0.004075 0.012688 +In 4.38331 4.38331 4.41008 -0.004929 -0.004929 -0.016653 +P 11.58066 11.58066 8.84698 0.007206 0.007206 -0.003749 +P 11.68403 8.75533 11.70632 -0.001807 0.006802 0.003066 +P 8.75533 11.68403 11.70632 0.006802 -0.001807 0.003066 +P 11.68507 8.79799 5.85651 -0.006847 0.005128 -0.000361 +P 11.58385 5.97265 8.71631 -0.001148 -0.004033 0.00869 +P 8.79799 11.68507 5.85651 0.005128 -0.006847 -0.000361 +P 8.79952 5.87299 11.70535 0.001847 -0.002853 0.004932 +P 5.97265 11.58385 8.71631 -0.004033 -0.001148 0.00869 +P 5.87299 8.79952 11.70535 -0.002853 0.001847 0.004932 +P 8.75612 5.87208 5.85677 0.008811 -0.001567 -0.001251 +P 5.87208 8.75612 5.85677 -0.001567 0.008811 -0.001251 +P 5.97246 5.97246 8.84817 0.00236 0.00236 -0.012655 +P 2.92524 8.7777 8.78053 -0.004437 0.004544 0.001593 +P 8.7777 2.92524 8.78053 0.004544 -0.004437 0.001593 +P 8.77814 8.77814 2.92704 0.004325 0.004325 -0.002486 +P 2.93583 11.70076 11.67406 0.005258 0.004956 0.013372 +P 11.70076 2.93583 11.67406 0.004956 0.005258 0.013372 +P 0.02031 0.02031 2.90401 -0.008849 -0.008849 0.000944 +P 2.91434 11.70255 5.88912 -0.018355 -0.001557 -0.015237 +P 11.70255 2.91434 5.88912 -0.001557 -0.018355 -0.015237 +P 2.915 5.85505 11.67059 -0.016106 -0.004541 0.022529 +P 0.02058 5.82961 2.95206 -0.005714 -0.003438 0.006229 +P 5.85505 2.915 11.67059 -0.004541 -0.016106 0.022529 +P 5.82961 0.02058 2.95206 -0.003438 -0.005714 0.006229 +P 2.93653 5.85422 5.89132 0.004249 -0.000468 -0.019591 +P 5.85422 2.93653 5.89132 -0.000468 0.004249 -0.019591 +P 5.83117 5.83117 2.90345 -0.000292 -0.000292 -0.00537 +P 2.92201 2.92201 8.7808 0.007669 0.007669 0.003874 +P 2.92581 8.77623 2.92705 -0.000903 0.007613 -0.001596 +P 8.77623 2.92581 2.92705 0.007613 -0.000903 -0.001596 +P 2.92687 2.92687 2.92771 -0.001475 -0.001475 -0.008554 +63 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89917852 stress="-18.45388 -0.02948 0.07747 -0.02948 -18.45388 0.07747 0.07747 0.07747 -14.38187" pbc="T T T" +In 10.00318 10.00318 10.23556 0.027554 0.027554 -0.006077 +In 10.00813 7.54711 7.32945 0.021943 -0.012786 -0.008804 +In 7.54711 10.00813 7.32945 -0.012786 0.021943 -0.008804 +In 7.54745 7.54745 10.23495 -0.010415 -0.010415 -0.007663 +In 1.42891 10.2438 7.34705 -0.010707 0.004053 0.001809 +In 1.42946 7.31166 10.2148 -0.012579 0.017258 -0.005076 +In 10.2438 1.42891 7.34705 0.004053 -0.010707 0.001809 +In 10.26257 7.29185 1.49752 2.8e-5 0.019806 0.005649 +In 7.31166 1.42946 10.2148 0.017258 -0.012579 -0.005076 +In 7.29185 10.26257 1.49752 0.019806 2.8e-5 0.005649 +In 10.26199 10.26199 4.35884 0.00637 0.00637 -0.001784 +In 10.24345 4.41937 10.21553 0.001451 0.013257 -0.00719 +In 4.41937 10.24345 10.21553 0.013257 0.001451 -0.00719 +In 7.29468 7.29468 4.35869 0.004941 0.004941 -0.007085 +In 7.31131 4.42125 7.34855 0.009831 0.004548 -0.004687 +In 4.42125 7.31131 7.34855 0.004548 0.009831 -0.004687 +In 1.41734 1.41734 10.2213 0.002369 0.002369 0.018313 +In 1.46591 10.24837 1.43659 0.004078 -0.016615 0.007524 +In 10.24837 1.46591 1.43659 -0.016615 0.004078 0.007524 +In 1.46766 7.30648 4.41971 0.002516 0.01061 -0.001168 +In 1.4187 4.42964 7.34252 0.00501 -0.001125 -0.023781 +In 7.30648 1.46766 4.41971 0.01061 0.002516 -0.001168 +In 4.42964 1.4187 7.34252 -0.001125 0.00501 -0.023781 +In 7.3054 4.38381 1.43329 0.030721 0.001775 0.020443 +In 4.38381 7.3054 1.43329 0.001775 0.030721 0.020443 +In 10.24965 4.38174 4.4193 -0.020381 0.015439 -0.009743 +In 4.38174 10.24965 4.4193 0.015439 -0.020381 -0.009743 +In 4.42915 4.42915 10.21907 -0.011259 -0.011259 0.013734 +In 1.4705 1.4705 4.40643 -0.012034 -0.012034 0.007905 +In 1.46906 4.38248 1.44541 0.001756 -0.009377 0.013959 +In 4.38248 1.46906 1.44541 -0.009377 0.001756 0.013959 +In 4.38283 4.38283 4.40876 -0.001134 -0.001134 -0.005856 +P 11.58262 11.58262 8.84859 0.003686 0.003686 -0.023762 +P 11.68464 8.75557 11.70635 -0.004134 0.00159 0.004388 +P 8.75557 11.68464 11.70635 0.00159 -0.004134 0.004388 +P 11.68565 8.79811 5.85622 -0.013555 0.005003 -0.000118 +P 11.58518 5.97245 8.71503 0.000474 -0.019309 0.027131 +P 8.79811 11.68565 5.85622 0.005003 -0.013555 -0.000118 +P 8.7995 5.87354 11.70536 -0.000662 -0.015576 0.006955 +P 5.97245 11.58518 8.71503 -0.019309 0.000474 0.027131 +P 5.87354 8.7995 11.70536 -0.015576 -0.000662 0.006955 +P 8.75536 5.87229 5.85672 0.015689 -0.006629 -0.004275 +P 5.87229 8.75536 5.85672 -0.006629 0.015689 -0.004275 +P 5.9723 5.9723 8.8484 -0.010273 -0.010273 -0.015317 +P 2.92509 8.77772 8.78026 -0.002658 0.001861 0.006603 +P 8.77772 2.92509 8.78026 0.001861 -0.002658 0.006603 +P 8.77841 8.77841 2.92792 -0.000928 -0.000928 -0.010317 +P 2.93648 11.70145 11.67363 0.00308 0.005896 0.018948 +P 11.70145 2.93648 11.67363 0.005896 0.00308 0.018948 +P 0.02084 0.02084 2.90327 -0.013266 -0.013266 0.001424 +P 2.91391 11.70219 5.88915 -0.021029 0.006894 -0.01522 +P 11.70219 2.91391 5.88915 0.006894 -0.021029 -0.01522 +P 2.91346 5.85576 11.67118 -0.004758 -0.020469 0.018737 +P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 +P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 +P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 +P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 +P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 +P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 +P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 +P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 +P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 +P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz new file mode 100644 index 0000000000..38e29f6369 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz @@ -0,0 +1,4160 @@ +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.84645674 stress="-25.55925 3.98404 3.98404 3.98404 -25.55925 3.98404 3.98404 3.98404 -25.55925" pbc="T T T" +In 9.97066 7.46499 7.46499 0.050168 -0.018142 -0.018142 +In 7.46499 9.97066 7.46499 -0.018142 0.050168 -0.018142 +In 7.46499 7.46499 9.97066 -0.018142 -0.018142 0.050168 +In 1.35419 10.30399 7.44768 0.052559 -0.013601 0.029774 +In 1.35419 7.44768 10.30399 0.052559 0.029774 -0.013601 +In 10.30399 1.35419 7.44768 -0.013601 0.052559 0.029774 +In 10.30399 7.44768 1.35419 -0.013601 0.029774 0.052559 +In 7.44768 1.35419 10.30399 0.029774 0.052559 -0.013601 +In 7.44768 10.30399 1.35419 0.029774 -0.013601 0.052559 +In 10.24187 10.24187 4.42573 0.103015 0.103015 -0.269751 +In 10.24187 4.42573 10.24187 0.103015 -0.269751 0.103015 +In 4.42573 10.24187 10.24187 -0.269751 0.103015 0.103015 +In 7.29823 7.29823 4.37487 0.270053 0.270053 -0.094592 +In 7.29823 4.37487 7.29823 0.270053 -0.094592 0.270053 +In 4.37487 7.29823 7.29823 -0.094592 0.270053 0.270053 +In 1.38627 1.38627 10.21458 0.05419 0.05419 0.007122 +In 1.38627 10.21458 1.38627 0.05419 0.007122 0.05419 +In 10.21458 1.38627 1.38627 0.007122 0.05419 0.05419 +In 1.39344 7.34178 4.46752 0.063385 0.094563 -0.376489 +In 1.39344 4.46752 7.34178 0.063385 -0.376489 0.094563 +In 7.34178 1.39344 4.46752 0.094563 0.063385 -0.376489 +In 4.46752 1.39344 7.34178 -0.376489 0.063385 0.094563 +In 7.34178 4.46752 1.39344 0.094563 -0.376489 0.063385 +In 4.46752 7.34178 1.39344 -0.376489 0.094563 0.063385 +In 10.2413 4.41495 4.41495 0.094401 -0.20313 -0.20313 +In 4.41495 10.2413 4.41495 -0.20313 0.094401 -0.20313 +In 4.41495 4.41495 10.2413 -0.20313 -0.20313 0.094401 +In 1.45614 1.45614 4.41674 0.080013 0.080013 -0.110988 +In 1.45614 4.41674 1.45614 0.080013 -0.110988 0.080013 +In 4.41674 1.45614 1.45614 -0.110988 0.080013 0.080013 +In 4.38152 4.38152 4.38152 0.097355 0.097355 0.097355 +P 11.50989 11.50989 9.05897 0.053501 0.053501 -0.077664 +P 11.50989 9.05897 11.50989 0.053501 -0.077664 0.053501 +P 9.05897 11.50989 11.50989 -0.077664 0.053501 0.053501 +P 11.61618 8.7907 5.97598 -0.005149 -0.012202 0.001441 +P 11.61618 5.97598 8.7907 -0.005149 0.001441 -0.012202 +P 8.7907 11.61618 5.97598 -0.012202 -0.005149 0.001441 +P 8.7907 5.97598 11.61618 -0.012202 0.001441 -0.005149 +P 5.97598 11.61618 8.7907 0.001441 -0.005149 -0.012202 +P 5.97598 8.7907 11.61618 0.001441 -0.012202 -0.005149 +P 8.75409 5.87482 5.87482 0.01857 -0.011159 -0.011159 +P 5.87482 8.75409 5.87482 -0.011159 0.01857 -0.011159 +P 5.87482 5.87482 8.75409 -0.011159 -0.011159 0.01857 +P 2.90142 8.79674 8.79674 0.188318 -0.092524 -0.092524 +P 8.79674 2.90142 8.79674 -0.092524 0.188318 -0.092524 +P 8.79674 8.79674 2.90142 -0.092524 -0.092524 0.188318 +P 2.92113 0.0137 0.0137 0.189017 -0.142998 -0.142998 +P 0.0137 2.92113 0.0137 -0.142998 0.189017 -0.142998 +P 0.0137 0.0137 2.92113 -0.142998 -0.142998 0.189017 +P 2.87745 11.68596 5.90369 0.307994 -0.044756 0.021256 +P 11.68596 2.87745 5.90369 -0.044756 0.307994 0.021256 +P 2.87745 5.90369 11.68596 0.307994 0.021256 -0.044756 +P 11.68596 5.90369 2.87745 -0.044756 0.021256 0.307994 +P 5.90369 2.87745 11.68596 0.021256 0.307994 -0.044756 +P 5.90369 11.68596 2.87745 0.021256 -0.044756 0.307994 +P 2.90673 5.87088 5.87088 -0.025041 -0.232783 -0.232783 +P 5.87088 2.90673 5.87088 -0.232783 -0.025041 -0.232783 +P 5.87088 5.87088 2.90673 -0.232783 -0.232783 -0.025041 +P 2.9004 2.9004 8.80037 0.150362 0.150362 -0.216551 +P 2.9004 8.80037 2.9004 0.150362 -0.216551 0.150362 +P 8.80037 2.9004 2.9004 -0.216551 0.150362 0.150362 +P 2.9337 2.9337 2.9337 -0.10871 -0.10871 -0.10871 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05368822 stress="-22.04854 3.51611 3.51611 3.51611 -22.04854 3.51611 3.51611 3.51611 -22.04854" pbc="T T T" +In 10.02629 7.41508 7.41508 0.004794 -0.000585 -0.000585 +In 7.41508 10.02629 7.41508 -0.000585 0.004794 -0.000585 +In 7.41508 7.41508 10.02629 -0.000585 -0.000585 0.004794 +In 1.38375 10.29128 7.42511 0.001066 0.004626 -0.011062 +In 1.38375 7.42511 10.29128 0.001066 -0.011062 0.004626 +In 10.29128 1.38375 7.42511 0.004626 0.001066 -0.011062 +In 10.29128 7.42511 1.38375 0.004626 -0.011062 0.001066 +In 7.42511 1.38375 10.29128 -0.011062 0.001066 0.004626 +In 7.42511 10.29128 1.38375 -0.011062 0.004626 0.001066 +In 10.25553 10.25553 4.40086 -0.00464 -0.00464 0.010033 +In 10.25553 4.40086 10.25553 -0.00464 0.010033 -0.00464 +In 4.40086 10.25553 10.25553 0.010033 -0.00464 -0.00464 +In 7.31042 7.31042 4.35412 0.002932 0.002932 0.00898 +In 7.31042 4.35412 7.31042 0.002932 0.00898 0.002932 +In 4.35412 7.31042 7.31042 0.00898 0.002932 0.002932 +In 1.4189 1.4189 10.22803 0.003104 0.003104 -0.006218 +In 1.4189 10.22803 1.4189 0.003104 -0.006218 0.003104 +In 10.22803 1.4189 1.4189 -0.006218 0.003104 0.003104 +In 1.41324 7.34241 4.41945 -0.001337 -0.000938 0.000339 +In 1.41324 4.41945 7.34241 -0.001337 0.000339 -0.000938 +In 7.34241 1.41324 4.41945 -0.000938 -0.001337 0.000339 +In 4.41945 1.41324 7.34241 0.000339 -0.001337 -0.000938 +In 7.34241 4.41945 1.41324 -0.000938 0.000339 -0.001337 +In 4.41945 7.34241 1.41324 0.000339 -0.000938 -0.001337 +In 10.24834 4.39249 4.39249 6.4e-5 0.000535 0.000535 +In 4.39249 10.24834 4.39249 0.000535 6.4e-5 0.000535 +In 4.39249 4.39249 10.24834 0.000535 0.000535 6.4e-5 +In 1.47092 1.47092 4.4204 -0.00692 -0.00692 0.003464 +In 1.47092 4.4204 1.47092 -0.00692 0.003464 -0.00692 +In 4.4204 1.47092 1.47092 0.003464 -0.00692 -0.00692 +In 4.38623 4.38623 4.38623 0.021895 0.021895 0.021895 +P 11.57641 11.57641 8.99306 2.3e-5 2.3e-5 -0.000533 +P 11.57641 8.99306 11.57641 2.3e-5 -0.000533 2.3e-5 +P 8.99306 11.57641 11.57641 -0.000533 2.3e-5 2.3e-5 +P 11.64014 8.78997 5.94384 0.002779 -0.001867 -0.004653 +P 11.64014 5.94384 8.78997 0.002779 -0.004653 -0.001867 +P 8.78997 11.64014 5.94384 -0.001867 0.002779 -0.004653 +P 8.78997 5.94384 11.64014 -0.001867 -0.004653 0.002779 +P 5.94384 11.64014 8.78997 -0.004653 0.002779 -0.001867 +P 5.94384 8.78997 11.64014 -0.004653 -0.001867 0.002779 +P 8.74996 5.85272 5.85272 -0.012614 -0.004805 -0.004805 +P 5.85272 8.74996 5.85272 -0.004805 -0.012614 -0.004805 +P 5.85272 5.85272 8.74996 -0.004805 -0.004805 -0.012614 +P 2.92147 8.79283 8.79283 0.002086 -0.003077 -0.003077 +P 8.79283 2.92147 8.79283 -0.003077 0.002086 -0.003077 +P 8.79283 8.79283 2.92147 -0.003077 -0.003077 0.002086 +P 2.9436 0.01585 0.01585 -0.01332 -0.003694 -0.003694 +P 0.01585 2.9436 0.01585 -0.003694 -0.01332 -0.003694 +P 0.01585 0.01585 2.9436 -0.003694 -0.003694 -0.01332 +P 2.90887 11.68454 5.89096 0.009298 0.003437 0.000294 +P 11.68454 2.90887 5.89096 0.003437 0.009298 0.000294 +P 2.90887 5.89096 11.68454 0.009298 0.000294 0.003437 +P 11.68454 5.89096 2.90887 0.003437 0.000294 0.009298 +P 5.89096 2.90887 11.68454 0.000294 0.009298 0.003437 +P 5.89096 11.68454 2.90887 0.000294 0.003437 0.009298 +P 2.89637 5.84644 5.84644 0.000798 0.00506 0.00506 +P 5.84644 2.89637 5.84644 0.00506 0.000798 0.00506 +P 5.84644 5.84644 2.89637 0.00506 0.00506 0.000798 +P 2.91856 2.91856 8.77988 0.006179 0.006179 -0.000432 +P 2.91856 8.77988 2.91856 0.006179 -0.000432 0.006179 +P 8.77988 2.91856 2.91856 -0.000432 0.006179 0.006179 +P 2.92862 2.92862 2.92862 -0.011184 -0.011184 -0.011184 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05373209 stress="-22.07048 3.50826 3.50826 3.50826 -22.07048 3.50826 3.50826 3.50826 -22.07048" pbc="T T T" +In 10.02611 7.41541 7.41541 0.004215 -0.001385 -0.001385 +In 7.41541 10.02611 7.41541 -0.001385 0.004215 -0.001385 +In 7.41541 7.41541 10.02611 -0.001385 -0.001385 0.004215 +In 1.38362 10.29142 7.42513 0.001378 0.003829 -0.010173 +In 1.38362 7.42513 10.29142 0.001378 -0.010173 0.003829 +In 10.29142 1.38362 7.42513 0.003829 0.001378 -0.010173 +In 10.29142 7.42513 1.38362 0.003829 -0.010173 0.001378 +In 7.42513 1.38362 10.29142 -0.010173 0.001378 0.003829 +In 7.42513 10.29142 1.38362 -0.010173 0.003829 0.001378 +In 10.25557 10.25557 4.401 -0.004502 -0.004502 0.008224 +In 10.25557 4.401 10.25557 -0.004502 0.008224 -0.004502 +In 4.401 10.25557 10.25557 0.008224 -0.004502 -0.004502 +In 7.3104 7.3104 4.35416 0.002673 0.002673 0.008101 +In 7.3104 4.35416 7.3104 0.002673 0.008101 0.002673 +In 4.35416 7.3104 7.3104 0.008101 0.002673 0.002673 +In 1.41878 1.41878 10.2281 0.003695 0.003695 -0.007305 +In 1.41878 10.2281 1.41878 0.003695 -0.007305 0.003695 +In 10.2281 1.41878 1.41878 -0.007305 0.003695 0.003695 +In 1.41315 7.34243 4.41938 -0.000867 -0.000881 0.001077 +In 1.41315 4.41938 7.34243 -0.000867 0.001077 -0.000881 +In 7.34243 1.41315 4.41938 -0.000881 -0.000867 0.001077 +In 4.41938 1.41315 7.34243 0.001077 -0.000867 -0.000881 +In 7.34243 4.41938 1.41315 -0.000881 0.001077 -0.000867 +In 4.41938 7.34243 1.41315 0.001077 -0.000881 -0.000867 +In 10.24854 4.39242 4.39242 -0.001702 0.000677 0.000677 +In 4.39242 10.24854 4.39242 0.000677 -0.001702 0.000677 +In 4.39242 4.39242 10.24854 0.000677 0.000677 -0.001702 +In 1.47091 1.47091 4.42063 -0.007215 -0.007215 0.001843 +In 1.47091 4.42063 1.47091 -0.007215 0.001843 -0.007215 +In 4.42063 1.47091 1.47091 0.001843 -0.007215 -0.007215 +In 4.38641 4.38641 4.38641 0.018554 0.018554 0.018554 +P 11.57622 11.57622 8.99337 -0.000148 -0.000148 -0.001462 +P 11.57622 8.99337 11.57622 -0.000148 -0.001462 -0.000148 +P 8.99337 11.57622 11.57622 -0.001462 -0.000148 -0.000148 +P 11.64016 8.78994 5.94391 0.002387 -0.001575 -0.004619 +P 11.64016 5.94391 8.78994 0.002387 -0.004619 -0.001575 +P 8.78994 11.64016 5.94391 -0.001575 0.002387 -0.004619 +P 8.78994 5.94391 11.64016 -0.001575 -0.004619 0.002387 +P 5.94391 11.64016 8.78994 -0.004619 0.002387 -0.001575 +P 5.94391 8.78994 11.64016 -0.004619 -0.001575 0.002387 +P 8.75003 5.85274 5.85274 -0.011722 -0.00462 -0.00462 +P 5.85274 8.75003 5.85274 -0.00462 -0.011722 -0.00462 +P 5.85274 5.85274 8.75003 -0.00462 -0.00462 -0.011722 +P 2.9214 8.79282 8.79282 0.002394 -0.002634 -0.002634 +P 8.79282 2.9214 8.79282 -0.002634 0.002394 -0.002634 +P 8.79282 8.79282 2.9214 -0.002634 -0.002634 0.002394 +P 2.94335 0.01593 0.01593 -0.009723 -0.004409 -0.004409 +P 0.01593 2.94335 0.01593 -0.004409 -0.009723 -0.004409 +P 0.01593 0.01593 2.94335 -0.004409 -0.004409 -0.009723 +P 2.90885 11.68452 5.89107 0.008827 0.003203 -0.000271 +P 11.68452 2.90885 5.89107 0.003203 0.008827 -0.000271 +P 2.90885 5.89107 11.68452 0.008827 -0.000271 0.003203 +P 11.68452 5.89107 2.90885 0.003203 -0.000271 0.008827 +P 5.89107 2.90885 11.68452 -0.000271 0.008827 0.003203 +P 5.89107 11.68452 2.90885 -0.000271 0.003203 0.008827 +P 2.89623 5.84635 5.84635 0.001237 0.006186 0.006186 +P 5.84635 2.89623 5.84635 0.006186 0.001237 0.006186 +P 5.84635 5.84635 2.89623 0.006186 0.006186 0.001237 +P 2.91849 2.91849 8.77977 0.00622 0.00622 0.001355 +P 2.91849 8.77977 2.91849 0.00622 0.001355 0.00622 +P 8.77977 2.91849 2.91849 0.001355 0.00622 0.00622 +P 2.92835 2.92835 2.92835 -0.007717 -0.007717 -0.007717 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.0540018 stress="-22.00283 3.51071 3.51071 3.51071 -22.00283 3.51071 3.51071 3.51071 -22.00283" pbc="T T T" +In 10.02711 7.41429 7.41429 0.002274 -0.002017 -0.002017 +In 7.41429 10.02711 7.41429 -0.002017 0.002274 -0.002017 +In 7.41429 7.41429 10.02711 -0.002017 -0.002017 0.002274 +In 1.38416 10.29144 7.42393 0.002277 0.004093 -0.004863 +In 1.38416 7.42393 10.29144 0.002277 -0.004863 0.004093 +In 10.29144 1.38416 7.42393 0.004093 0.002277 -0.004863 +In 10.29144 7.42393 1.38416 0.004093 -0.004863 0.002277 +In 7.42393 1.38416 10.29144 -0.004863 0.002277 0.004093 +In 7.42393 10.29144 1.38416 -0.004863 0.004093 0.002277 +In 10.25495 10.25495 4.40151 -0.001556 -0.001556 0.001216 +In 10.25495 4.40151 10.25495 -0.001556 0.001216 -0.001556 +In 4.40151 10.25495 10.25495 0.001216 -0.001556 -0.001556 +In 7.31075 7.31075 4.35492 0.003051 0.003051 0.000473 +In 7.31075 4.35492 7.31075 0.003051 0.000473 0.003051 +In 4.35492 7.31075 7.31075 0.000473 0.003051 0.003051 +In 1.41955 1.41955 10.2271 -0.000725 -0.000725 -0.003517 +In 1.41955 10.2271 1.41955 -0.000725 -0.003517 -0.000725 +In 10.2271 1.41955 1.41955 -0.003517 -0.000725 -0.000725 +In 1.41333 7.34227 4.41971 0.003522 0.000591 -0.001245 +In 1.41333 4.41971 7.34227 0.003522 -0.001245 0.000591 +In 7.34227 1.41333 4.41971 0.000591 0.003522 -0.001245 +In 4.41971 1.41333 7.34227 -0.001245 0.003522 0.000591 +In 7.34227 4.41971 1.41333 0.000591 -0.001245 0.003522 +In 4.41971 7.34227 1.41333 -0.001245 0.000591 0.003522 +In 10.24776 4.39272 4.39272 0.005041 0.002354 0.002354 +In 4.39272 10.24776 4.39272 0.002354 0.005041 0.002354 +In 4.39272 4.39272 10.24776 0.002354 0.002354 0.005041 +In 1.47012 1.47012 4.42017 -0.002634 -0.002634 -6.0e-6 +In 1.47012 4.42017 1.47012 -0.002634 -6.0e-6 -0.002634 +In 4.42017 1.47012 1.47012 -6.0e-6 -0.002634 -0.002634 +In 4.38792 4.38792 4.38792 0.006307 0.006307 0.006307 +P 11.57675 11.57675 8.99231 0.001471 0.001471 -0.003709 +P 11.57675 8.99231 11.57675 0.001471 -0.003709 0.001471 +P 8.99231 11.57675 11.57675 -0.003709 0.001471 0.001471 +P 11.64036 8.78986 5.94319 0.002637 -0.002511 -0.000219 +P 11.64036 5.94319 8.78986 0.002637 -0.000219 -0.002511 +P 8.78986 11.64036 5.94319 -0.002511 0.002637 -0.000219 +P 8.78986 5.94319 11.64036 -0.002511 -0.000219 0.002637 +P 5.94319 11.64036 8.78986 -0.000219 0.002637 -0.002511 +P 5.94319 8.78986 11.64036 -0.000219 -0.002511 0.002637 +P 8.74855 5.85218 5.85218 0.000331 0.000981 0.000981 +P 5.85218 8.74855 5.85218 0.000981 0.000331 0.000981 +P 5.85218 5.85218 8.74855 0.000981 0.000981 0.000331 +P 2.92187 8.79257 8.79257 -0.003942 -0.002515 -0.002515 +P 8.79257 2.92187 8.79257 -0.002515 -0.003942 -0.002515 +P 8.79257 8.79257 2.92187 -0.002515 -0.002515 -0.003942 +P 2.94301 0.01522 0.01522 -0.008739 -0.00448 -0.00448 +P 0.01522 2.94301 0.01522 -0.00448 -0.008739 -0.00448 +P 0.01522 0.01522 2.94301 -0.00448 -0.00448 -0.008739 +P 2.90987 11.68493 5.89071 0.003468 0.001989 -0.000845 +P 11.68493 2.90987 5.89071 0.001989 0.003468 -0.000845 +P 2.90987 5.89071 11.68493 0.003468 -0.000845 0.001989 +P 11.68493 5.89071 2.90987 0.001989 -0.000845 0.003468 +P 5.89071 2.90987 11.68493 -0.000845 0.003468 0.001989 +P 5.89071 11.68493 2.90987 -0.000845 0.001989 0.003468 +P 2.89678 5.84731 5.84731 -0.00123 0.002515 0.002515 +P 5.84731 2.89678 5.84731 0.002515 -0.00123 0.002515 +P 5.84731 5.84731 2.89678 0.002515 0.002515 -0.00123 +P 2.91938 2.91938 8.78025 0.001962 0.001962 -0.008539 +P 2.91938 8.78025 2.91938 0.001962 -0.008539 0.001962 +P 8.78025 2.91938 2.91938 -0.008539 0.001962 0.001962 +P 2.92828 2.92828 2.92828 -0.000562 -0.000562 -0.000562 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05399137 stress="-21.97436 3.51184 3.51184 3.51184 -21.97436 3.51184 3.51184 3.51184 -21.97436" pbc="T T T" +In 10.02755 7.41378 7.41378 0.001813 -0.002705 -0.002705 +In 7.41378 10.02755 7.41378 -0.002705 0.001813 -0.002705 +In 7.41378 7.41378 10.02755 -0.002705 -0.002705 0.001813 +In 1.38441 10.29145 7.4234 0.002846 0.004308 -0.002924 +In 1.38441 7.4234 10.29145 0.002846 -0.002924 0.004308 +In 10.29145 1.38441 7.4234 0.004308 0.002846 -0.002924 +In 10.29145 7.4234 1.38441 0.004308 -0.002924 0.002846 +In 7.4234 1.38441 10.29145 -0.002924 0.002846 0.004308 +In 7.4234 10.29145 1.38441 -0.002924 0.004308 0.002846 +In 10.25468 10.25468 4.40173 -0.000502 -0.000502 -0.001622 +In 10.25468 4.40173 10.25468 -0.000502 -0.001622 -0.000502 +In 4.40173 10.25468 10.25468 -0.001622 -0.000502 -0.000502 +In 7.31091 7.31091 4.35525 0.003404 0.003404 -0.002488 +In 7.31091 4.35525 7.31091 0.003404 -0.002488 0.003404 +In 4.35525 7.31091 7.31091 -0.002488 0.003404 0.003404 +In 1.4199 1.4199 10.22665 -0.002429 -0.002429 -0.002195 +In 1.4199 10.22665 1.4199 -0.002429 -0.002195 -0.002429 +In 10.22665 1.4199 1.4199 -0.002195 -0.002429 -0.002429 +In 1.4134 7.3422 4.41986 0.005572 0.001142 -0.002061 +In 1.4134 4.41986 7.3422 0.005572 -0.002061 0.001142 +In 7.3422 1.4134 4.41986 0.001142 0.005572 -0.002061 +In 4.41986 1.4134 7.3422 -0.002061 0.005572 0.001142 +In 7.3422 4.41986 1.4134 0.001142 -0.002061 0.005572 +In 4.41986 7.3422 1.4134 -0.002061 0.001142 0.005572 +In 10.24741 4.39285 4.39285 0.007838 0.003223 0.003223 +In 4.39285 10.24741 4.39285 0.003223 0.007838 0.003223 +In 4.39285 4.39285 10.24741 0.003223 0.003223 0.007838 +In 1.46977 1.46977 4.41997 -0.000965 -0.000965 -0.000947 +In 1.46977 4.41997 1.46977 -0.000965 -0.000947 -0.000965 +In 4.41997 1.46977 1.46977 -0.000947 -0.000965 -0.000965 +In 4.38859 4.38859 4.38859 0.001416 0.001416 0.001416 +P 11.57699 11.57699 8.99183 0.002223 0.002223 -0.004807 +P 11.57699 8.99183 11.57699 0.002223 -0.004807 0.002223 +P 8.99183 11.57699 11.57699 -0.004807 0.002223 0.002223 +P 11.64045 8.78982 5.94287 0.002739 -0.002922 0.001765 +P 11.64045 5.94287 8.78982 0.002739 0.001765 -0.002922 +P 8.78982 11.64045 5.94287 -0.002922 0.002739 0.001765 +P 8.78982 5.94287 11.64045 -0.002922 0.001765 0.002739 +P 5.94287 11.64045 8.78982 0.001765 0.002739 -0.002922 +P 5.94287 8.78982 11.64045 0.001765 -0.002922 0.002739 +P 8.74789 5.85193 5.85193 0.005721 0.003494 0.003494 +P 5.85193 8.74789 5.85193 0.003494 0.005721 0.003494 +P 5.85193 5.85193 8.74789 0.003494 0.003494 0.005721 +P 2.92209 8.79245 8.79245 -0.006774 -0.002448 -0.002448 +P 8.79245 2.92209 8.79245 -0.002448 -0.006774 -0.002448 +P 8.79245 8.79245 2.92209 -0.002448 -0.002448 -0.006774 +P 2.94286 0.0149 0.0149 -0.008323 -0.004529 -0.004529 +P 0.0149 2.94286 0.0149 -0.004529 -0.008323 -0.004529 +P 0.0149 0.0149 2.94286 -0.004529 -0.004529 -0.008323 +P 2.91033 11.68511 5.89055 0.001075 0.00143 -0.001107 +P 11.68511 2.91033 5.89055 0.00143 0.001075 -0.001107 +P 2.91033 5.89055 11.68511 0.001075 -0.001107 0.00143 +P 11.68511 5.89055 2.91033 0.00143 -0.001107 0.001075 +P 5.89055 2.91033 11.68511 -0.001107 0.001075 0.00143 +P 5.89055 11.68511 2.91033 -0.001107 0.00143 0.001075 +P 2.89703 5.84774 5.84774 -0.002336 0.000861 0.000861 +P 5.84774 2.89703 5.84774 0.000861 -0.002336 0.000861 +P 5.84774 5.84774 2.89703 0.000861 0.000861 -0.002336 +P 2.91979 2.91979 8.78047 5.1e-5 5.1e-5 -0.01296 +P 2.91979 8.78047 2.91979 5.1e-5 -0.01296 5.1e-5 +P 8.78047 2.91979 2.91979 -0.01296 5.1e-5 5.1e-5 +P 2.92824 2.92824 2.92824 0.00258 0.00258 0.00258 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05398559 stress="-21.9333 3.46394 3.46394 3.46394 -21.9333 3.46394 3.46394 3.46394 -21.9333" pbc="T T T" +In 10.02816 7.41301 7.41301 0.003916 0.000466 0.000466 +In 7.41301 10.02816 7.41301 0.000466 0.003916 0.000466 +In 7.41301 7.41301 10.02816 0.000466 0.000466 0.003916 +In 1.38496 10.29197 7.42258 0.000487 0.002135 -0.001022 +In 1.38496 7.42258 10.29197 0.000487 -0.001022 0.002135 +In 10.29197 1.38496 7.42258 0.002135 0.000487 -0.001022 +In 10.29197 7.42258 1.38496 0.002135 -0.001022 0.000487 +In 7.42258 1.38496 10.29197 -0.001022 0.000487 0.002135 +In 7.42258 10.29197 1.38496 -0.001022 0.002135 0.000487 +In 10.25438 10.25438 4.40174 -0.002181 -0.002181 -0.001376 +In 10.25438 4.40174 10.25438 -0.002181 -0.001376 -0.002181 +In 4.40174 10.25438 10.25438 -0.001376 -0.002181 -0.002181 +In 7.31146 7.31146 4.35525 0.0011 0.0011 -0.001601 +In 7.31146 4.35525 7.31146 0.0011 -0.001601 0.0011 +In 4.35525 7.31146 7.31146 -0.001601 0.0011 0.0011 +In 1.41991 1.41991 10.22599 -0.00032 -0.00032 -0.00527 +In 1.41991 10.22599 1.41991 -0.00032 -0.00527 -0.00032 +In 10.22599 1.41991 1.41991 -0.00527 -0.00032 -0.00032 +In 1.41414 7.34228 4.41974 0.001198 -0.00132 0.000834 +In 1.41414 4.41974 7.34228 0.001198 0.000834 -0.00132 +In 7.34228 1.41414 4.41974 -0.00132 0.001198 0.000834 +In 4.41974 1.41414 7.34228 0.000834 0.001198 -0.00132 +In 7.34228 4.41974 1.41414 -0.00132 0.000834 0.001198 +In 4.41974 7.34228 1.41414 0.000834 -0.00132 0.001198 +In 10.24805 4.39336 4.39336 0.000615 -0.000945 -0.000945 +In 4.39336 10.24805 4.39336 -0.000945 0.000615 -0.000945 +In 4.39336 4.39336 10.24805 -0.000945 -0.000945 0.000615 +In 1.46935 1.46935 4.41968 -0.001234 -0.001234 -0.006311 +In 1.46935 4.41968 1.46935 -0.001234 -0.006311 -0.001234 +In 4.41968 1.46935 1.46935 -0.006311 -0.001234 -0.001234 +In 4.38935 4.38935 4.38935 -0.001536 -0.001536 -0.001536 +P 11.57746 11.57746 8.99083 0.00064 0.00064 -0.006963 +P 11.57746 8.99083 11.57746 0.00064 -0.006963 0.00064 +P 8.99083 11.57746 11.57746 -0.006963 0.00064 0.00064 +P 11.64086 8.78944 5.9428 0.001833 0.000884 -0.001168 +P 11.64086 5.9428 8.78944 0.001833 -0.001168 0.000884 +P 8.78944 11.64086 5.9428 0.000884 0.001833 -0.001168 +P 8.78944 5.9428 11.64086 0.000884 -0.001168 0.001833 +P 5.9428 11.64086 8.78944 -0.001168 0.001833 0.000884 +P 5.9428 8.78944 11.64086 -0.001168 0.000884 0.001833 +P 8.748 5.85213 5.85213 0.002996 0.000913 0.000913 +P 5.85213 8.748 5.85213 0.000913 0.002996 0.000913 +P 5.85213 5.85213 8.748 0.000913 0.000913 0.002996 +P 2.92146 8.79206 8.79206 -0.004824 0.001865 0.001865 +P 8.79206 2.92146 8.79206 0.001865 -0.004824 0.001865 +P 8.79206 8.79206 2.92146 0.001865 0.001865 -0.004824 +P 2.94173 0.01408 0.01408 0.000471 0.000405 0.000405 +P 0.01408 2.94173 0.01408 0.000405 0.000471 0.000405 +P 0.01408 0.01408 2.94173 0.000405 0.000405 0.000471 +P 2.91086 11.68545 5.89027 -0.001505 0.002976 -0.000942 +P 11.68545 2.91086 5.89027 0.002976 -0.001505 -0.000942 +P 2.91086 5.89027 11.68545 -0.001505 -0.000942 0.002976 +P 11.68545 5.89027 2.91086 0.002976 -0.000942 -0.001505 +P 5.89027 2.91086 11.68545 -0.000942 -0.001505 0.002976 +P 5.89027 11.68545 2.91086 -0.000942 0.002976 -0.001505 +P 2.89696 5.84822 5.84822 0.002353 -0.00069 -0.00069 +P 5.84822 2.89696 5.84822 -0.00069 0.002353 -0.00069 +P 5.84822 5.84822 2.89696 -0.00069 -0.00069 0.002353 +P 2.92014 2.92014 8.77911 0.001285 0.001285 0.003761 +P 2.92014 8.77911 2.92014 0.001285 0.003761 0.001285 +P 8.77911 2.92014 2.92014 0.003761 0.001285 0.001285 +P 2.92852 2.92852 2.92852 0.002377 0.002377 0.002377 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05394104 stress="-21.91437 3.45136 3.45136 3.45136 -21.91437 3.45136 3.45136 3.45136 -21.91437" pbc="T T T" +In 10.02835 7.41278 7.41278 0.00469 0.00132 0.00132 +In 7.41278 10.02835 7.41278 0.00132 0.00469 0.00132 +In 7.41278 7.41278 10.02835 0.00132 0.00132 0.00469 +In 1.38514 10.29213 7.42233 -0.000143 0.001496 -0.000587 +In 1.38514 7.42233 10.29213 -0.000143 -0.000587 0.001496 +In 10.29213 1.38514 7.42233 0.001496 -0.000143 -0.000587 +In 10.29213 7.42233 1.38514 0.001496 -0.000587 -0.000143 +In 7.42233 1.38514 10.29213 -0.000587 -0.000143 0.001496 +In 7.42233 10.29213 1.38514 -0.000587 0.001496 -0.000143 +In 10.25428 10.25428 4.40174 -0.002757 -0.002757 -0.001293 +In 10.25428 4.40174 10.25428 -0.002757 -0.001293 -0.002757 +In 4.40174 10.25428 10.25428 -0.001293 -0.002757 -0.002757 +In 7.31163 7.31163 4.35525 0.000502 0.000502 -0.00132 +In 7.31163 4.35525 7.31163 0.000502 -0.00132 0.000502 +In 4.35525 7.31163 7.31163 -0.00132 0.000502 0.000502 +In 1.41992 1.41992 10.22579 0.000328 0.000328 -0.0063 +In 1.41992 10.22579 1.41992 0.000328 -0.0063 0.000328 +In 10.22579 1.41992 1.41992 -0.0063 0.000328 0.000328 +In 1.41437 7.3423 4.41971 1.0e-5 -0.002049 0.001714 +In 1.41437 4.41971 7.3423 1.0e-5 0.001714 -0.002049 +In 7.3423 1.41437 4.41971 -0.002049 1.0e-5 0.001714 +In 4.41971 1.41437 7.3423 0.001714 1.0e-5 -0.002049 +In 7.3423 4.41971 1.41437 -0.002049 0.001714 1.0e-5 +In 4.41971 7.3423 1.41437 0.001714 -0.002049 1.0e-5 +In 10.24825 4.39351 4.39351 -0.001586 -0.002138 -0.002138 +In 4.39351 10.24825 4.39351 -0.002138 -0.001586 -0.002138 +In 4.39351 4.39351 10.24825 -0.002138 -0.002138 -0.001586 +In 1.46922 1.46922 4.41959 -0.001461 -0.001461 -0.008086 +In 1.46922 4.41959 1.46922 -0.001461 -0.008086 -0.001461 +In 4.41959 1.46922 1.46922 -0.008086 -0.001461 -0.001461 +In 4.38959 4.38959 4.38959 -0.002338 -0.002338 -0.002338 +P 11.57761 11.57761 8.99053 0.000158 0.000158 -0.007509 +P 11.57761 8.99053 11.57761 0.000158 -0.007509 0.000158 +P 8.99053 11.57761 11.57761 -0.007509 0.000158 0.000158 +P 11.64099 8.78932 5.94278 0.001552 0.002021 -0.002082 +P 11.64099 5.94278 8.78932 0.001552 -0.002082 0.002021 +P 8.78932 11.64099 5.94278 0.002021 0.001552 -0.002082 +P 8.78932 5.94278 11.64099 0.002021 -0.002082 0.001552 +P 5.94278 11.64099 8.78932 -0.002082 0.001552 0.002021 +P 5.94278 8.78932 11.64099 -0.002082 0.002021 0.001552 +P 8.74803 5.85219 5.85219 0.002269 0.000158 0.000158 +P 5.85219 8.74803 5.85219 0.000158 0.002269 0.000158 +P 5.85219 5.85219 8.74803 0.000158 0.000158 0.002269 +P 2.92127 8.79194 8.79194 -0.004081 0.003144 0.003144 +P 8.79194 2.92127 8.79194 0.003144 -0.004081 0.003144 +P 8.79194 8.79194 2.92127 0.003144 0.003144 -0.004081 +P 2.94138 0.01383 0.01383 0.003223 0.001935 0.001935 +P 0.01383 2.94138 0.01383 0.001935 0.003223 0.001935 +P 0.01383 0.01383 2.94138 0.001935 0.001935 0.003223 +P 2.91102 11.68555 5.89019 -0.002317 0.003416 -0.000895 +P 11.68555 2.91102 5.89019 0.003416 -0.002317 -0.000895 +P 2.91102 5.89019 11.68555 -0.002317 -0.000895 0.003416 +P 11.68555 5.89019 2.91102 0.003416 -0.000895 -0.002317 +P 5.89019 2.91102 11.68555 -0.000895 -0.002317 0.003416 +P 5.89019 11.68555 2.91102 -0.000895 0.003416 -0.002317 +P 2.89694 5.84837 5.84837 0.003795 -0.001189 -0.001189 +P 5.84837 2.89694 5.84837 -0.001189 0.003795 -0.001189 +P 5.84837 5.84837 2.89694 -0.001189 -0.001189 0.003795 +P 2.92025 2.92025 8.77869 0.001632 0.001632 0.008725 +P 2.92025 8.77869 2.92025 0.001632 0.008725 0.001632 +P 8.77869 2.92025 2.92025 0.008725 0.001632 0.001632 +P 2.92861 2.92861 2.92861 0.002277 0.002277 0.002277 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05389201 stress="-21.86913 3.4544 3.4544 3.4544 -21.86913 3.4544 3.4544 3.4544 -21.86913" pbc="T T T" +In 10.02941 7.41236 7.41236 0.005381 0.00269 0.00269 +In 7.41236 10.02941 7.41236 0.00269 0.005381 0.00269 +In 7.41236 7.41236 10.02941 0.00269 0.00269 0.005381 +In 1.38554 10.29272 7.42163 -0.000709 -0.000447 -0.002041 +In 1.38554 7.42163 10.29272 -0.000709 -0.002041 -0.000447 +In 10.29272 1.38554 7.42163 -0.000447 -0.000709 -0.002041 +In 10.29272 7.42163 1.38554 -0.000447 -0.002041 -0.000709 +In 7.42163 1.38554 10.29272 -0.002041 -0.000709 -0.000447 +In 7.42163 10.29272 1.38554 -0.002041 -0.000447 -0.000709 +In 10.2537 10.2537 4.40157 0.000269 0.000269 -0.000724 +In 10.2537 4.40157 10.2537 0.000269 -0.000724 0.000269 +In 4.40157 10.2537 10.2537 -0.000724 0.000269 0.000269 +In 7.31211 7.31211 4.35507 0.000406 0.000406 0.001055 +In 7.31211 4.35507 7.31211 0.000406 0.001055 0.000406 +In 4.35507 7.31211 7.31211 0.001055 0.000406 0.000406 +In 1.41997 1.41997 10.22449 -0.000369 -0.000369 -0.000791 +In 1.41997 10.22449 1.41997 -0.000369 -0.000791 -0.000369 +In 10.22449 1.41997 1.41997 -0.000791 -0.000369 -0.000369 +In 1.41493 7.3421 4.41984 -0.001264 -0.001508 0.000643 +In 1.41493 4.41984 7.3421 -0.001264 0.000643 -0.001508 +In 7.3421 1.41493 4.41984 -0.001508 -0.001264 0.000643 +In 4.41984 1.41493 7.3421 0.000643 -0.001264 -0.001508 +In 7.3421 4.41984 1.41493 -0.001508 0.000643 -0.001264 +In 4.41984 7.3421 1.41493 0.000643 -0.001508 -0.001264 +In 10.24853 4.39362 4.39362 -0.000387 -0.001217 -0.001217 +In 4.39362 10.24853 4.39362 -0.001217 -0.000387 -0.001217 +In 4.39362 4.39362 10.24853 -0.001217 -0.001217 -0.000387 +In 1.46871 1.46871 4.41834 0.001574 0.001574 -0.004634 +In 1.46871 4.41834 1.46871 0.001574 -0.004634 0.001574 +In 4.41834 1.46871 1.46871 -0.004634 0.001574 0.001574 +In 4.38986 4.38986 4.38986 -0.001699 -0.001699 -0.001699 +P 11.57799 11.57799 8.98882 -0.00034 -0.00034 -0.002713 +P 11.57799 8.98882 11.57799 -0.00034 -0.002713 -0.00034 +P 8.98882 11.57799 11.57799 -0.002713 -0.00034 -0.00034 +P 11.64149 8.78929 5.94246 0.000296 0.003268 -0.002634 +P 11.64149 5.94246 8.78929 0.000296 -0.002634 0.003268 +P 8.78929 11.64149 5.94246 0.003268 0.000296 -0.002634 +P 8.78929 5.94246 11.64149 0.003268 -0.002634 0.000296 +P 5.94246 11.64149 8.78929 -0.002634 0.000296 0.003268 +P 5.94246 8.78929 11.64149 -0.002634 0.003268 0.000296 +P 8.74841 5.85236 5.85236 -0.000545 -0.000882 -0.000882 +P 5.85236 8.74841 5.85236 -0.000882 -0.000545 -0.000882 +P 5.85236 5.85236 8.74841 -0.000882 -0.000882 -0.000545 +P 2.92027 8.79204 8.79204 -0.000601 0.001538 0.001538 +P 8.79204 2.92027 8.79204 0.001538 -0.000601 0.001538 +P 8.79204 8.79204 2.92027 0.001538 0.001538 -0.000601 +P 2.94094 0.01345 0.01345 0.000252 -0.000672 -0.000672 +P 0.01345 2.94094 0.01345 -0.000672 0.000252 -0.000672 +P 0.01345 0.01345 2.94094 -0.000672 -0.000672 0.000252 +P 2.91113 11.68624 5.88987 -0.001674 0.002806 -0.001939 +P 11.68624 2.91113 5.88987 0.002806 -0.001674 -0.001939 +P 2.91113 5.88987 11.68624 -0.001674 -0.001939 0.002806 +P 11.68624 5.88987 2.91113 0.002806 -0.001939 -0.001674 +P 5.88987 2.91113 11.68624 -0.001939 -0.001674 0.002806 +P 5.88987 11.68624 2.91113 -0.001939 0.002806 -0.001674 +P 2.89738 5.84858 5.84858 0.00451 -0.001119 -0.001119 +P 5.84858 2.89738 5.84858 -0.001119 0.00451 -0.001119 +P 5.84858 5.84858 2.89738 -0.001119 -0.001119 0.00451 +P 2.92073 2.92073 8.77876 0.000943 0.000943 0.007199 +P 2.92073 8.77876 2.92073 0.000943 0.007199 0.000943 +P 8.77876 2.92073 2.92073 0.007199 0.000943 0.000943 +P 2.92911 2.92911 2.92911 -0.001543 -0.001543 -0.001543 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05380358 stress="-21.83648 3.45579 3.45579 3.45579 -21.83648 3.45579 3.45579 3.45579 -21.83648" pbc="T T T" +In 10.0301 7.41209 7.41209 0.006195 0.003244 0.003244 +In 7.41209 10.0301 7.41209 0.003244 0.006195 0.003244 +In 7.41209 7.41209 10.0301 0.003244 0.003244 0.006195 +In 1.3858 10.29311 7.42117 -0.000792 -0.001561 -0.003375 +In 1.3858 7.42117 10.29311 -0.000792 -0.003375 -0.001561 +In 10.29311 1.3858 7.42117 -0.001561 -0.000792 -0.003375 +In 10.29311 7.42117 1.3858 -0.001561 -0.003375 -0.000792 +In 7.42117 1.3858 10.29311 -0.003375 -0.000792 -0.001561 +In 7.42117 10.29311 1.3858 -0.003375 -0.001561 -0.000792 +In 10.25332 10.25332 4.40147 0.002052 0.002052 -0.000357 +In 10.25332 4.40147 10.25332 0.002052 -0.000357 0.002052 +In 4.40147 10.25332 10.25332 -0.000357 0.002052 0.002052 +In 7.31242 7.31242 4.35496 0.000548 0.000548 0.002578 +In 7.31242 4.35496 7.31242 0.000548 0.002578 0.000548 +In 4.35496 7.31242 7.31242 0.002578 0.000548 0.000548 +In 1.42 1.42 10.22364 -0.000795 -0.000795 0.002472 +In 1.42 10.22364 1.42 -0.000795 0.002472 -0.000795 +In 10.22364 1.42 1.42 0.002472 -0.000795 -0.000795 +In 1.41529 7.34197 4.41992 -0.001743 -0.001181 -8.8e-5 +In 1.41529 4.41992 7.34197 -0.001743 -8.8e-5 -0.001181 +In 7.34197 1.41529 4.41992 -0.001181 -0.001743 -8.8e-5 +In 4.41992 1.41529 7.34197 -8.8e-5 -0.001743 -0.001181 +In 7.34197 4.41992 1.41529 -0.001181 -8.8e-5 -0.001743 +In 4.41992 7.34197 1.41529 -8.8e-5 -0.001181 -0.001743 +In 10.24871 4.39369 4.39369 0.000635 -0.000429 -0.000429 +In 4.39369 10.24871 4.39369 -0.000429 0.000635 -0.000429 +In 4.39369 4.39369 10.24871 -0.000429 -0.000429 0.000635 +In 1.46838 1.46838 4.41752 0.003353 0.003353 -0.002592 +In 1.46838 4.41752 1.46838 0.003353 -0.002592 0.003353 +In 4.41752 1.46838 1.46838 -0.002592 0.003353 0.003353 +In 4.39005 4.39005 4.39005 -0.001085 -0.001085 -0.001085 +P 11.57823 11.57823 8.9877 -0.000636 -0.000636 0.000364 +P 11.57823 8.9877 11.57823 -0.000636 0.000364 -0.000636 +P 8.9877 11.57823 11.57823 0.000364 -0.000636 -0.000636 +P 11.64183 8.78927 5.94226 -0.000535 0.004051 -0.002984 +P 11.64183 5.94226 8.78927 -0.000535 -0.002984 0.004051 +P 8.78927 11.64183 5.94226 0.004051 -0.000535 -0.002984 +P 8.78927 5.94226 11.64183 0.004051 -0.002984 -0.000535 +P 5.94226 11.64183 8.78927 -0.002984 -0.000535 0.004051 +P 5.94226 8.78927 11.64183 -0.002984 0.004051 -0.000535 +P 8.74865 5.85247 5.85247 -0.00236 -0.001555 -0.001555 +P 5.85247 8.74865 5.85247 -0.001555 -0.00236 -0.001555 +P 5.85247 5.85247 8.74865 -0.001555 -0.001555 -0.00236 +P 2.91963 8.79211 8.79211 0.0017 0.000482 0.000482 +P 8.79211 2.91963 8.79211 0.000482 0.0017 0.000482 +P 8.79211 8.79211 2.91963 0.000482 0.000482 0.0017 +P 2.94065 0.0132 0.0132 -0.001674 -0.002376 -0.002376 +P 0.0132 2.94065 0.0132 -0.002376 -0.001674 -0.002376 +P 0.0132 0.0132 2.94065 -0.002376 -0.002376 -0.001674 +P 2.9112 11.68668 5.88966 -0.001257 0.002362 -0.00264 +P 11.68668 2.9112 5.88966 0.002362 -0.001257 -0.00264 +P 2.9112 5.88966 11.68668 -0.001257 -0.00264 0.002362 +P 11.68668 5.88966 2.9112 0.002362 -0.00264 -0.001257 +P 5.88966 2.9112 11.68668 -0.00264 -0.001257 0.002362 +P 5.88966 11.68668 2.9112 -0.00264 0.002362 -0.001257 +P 2.89766 5.84872 5.84872 0.004949 -0.001086 -0.001086 +P 5.84872 2.89766 5.84872 -0.001086 0.004949 -0.001086 +P 5.84872 5.84872 2.89766 -0.001086 -0.001086 0.004949 +P 2.92104 2.92104 8.77881 0.000479 0.000479 0.006177 +P 2.92104 8.77881 2.92104 0.000479 0.006177 0.000479 +P 8.77881 2.92104 2.92104 0.006177 0.000479 0.000479 +P 2.92944 2.92944 2.92944 -0.00408 -0.00408 -0.00408 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05374772 stress="-21.8101 3.44059 3.44059 3.44059 -21.8101 3.44059 3.44059 3.44059 -21.8101" pbc="T T T" +In 10.03156 7.41234 7.41234 0.00089 -0.000938 -0.000938 +In 7.41234 10.03156 7.41234 -0.000938 0.00089 -0.000938 +In 7.41234 7.41234 10.03156 -0.000938 -0.000938 0.00089 +In 1.3859 10.2932 7.42031 0.001103 -4.0e-6 -0.00025 +In 1.3859 7.42031 10.2932 0.001103 -0.00025 -4.0e-6 +In 10.2932 1.3859 7.42031 -4.0e-6 0.001103 -0.00025 +In 10.2932 7.42031 1.3859 -4.0e-6 -0.00025 0.001103 +In 7.42031 1.3859 10.2932 -0.00025 0.001103 -4.0e-6 +In 7.42031 10.2932 1.3859 -0.00025 -4.0e-6 0.001103 +In 10.25331 10.25331 4.40133 0.001066 0.001066 -0.003357 +In 10.25331 4.40133 10.25331 0.001066 -0.003357 0.001066 +In 4.40133 10.25331 10.25331 -0.003357 0.001066 0.001066 +In 7.31276 7.31276 4.35524 0.000459 0.000459 0.001146 +In 7.31276 4.35524 7.31276 0.000459 0.001146 0.000459 +In 4.35524 7.31276 7.31276 0.001146 0.000459 0.000459 +In 1.41991 1.41991 10.2233 -0.001754 -0.001754 0.002173 +In 1.41991 10.2233 1.41991 -0.001754 0.002173 -0.001754 +In 10.2233 1.41991 1.41991 0.002173 -0.001754 -0.001754 +In 1.41534 7.34169 4.41998 0.002585 0.000648 -0.001517 +In 1.41534 4.41998 7.34169 0.002585 -0.001517 0.000648 +In 7.34169 1.41534 4.41998 0.000648 0.002585 -0.001517 +In 4.41998 1.41534 7.34169 -0.001517 0.002585 0.000648 +In 7.34169 4.41998 1.41534 0.000648 -0.001517 0.002585 +In 4.41998 7.34169 1.41534 -0.001517 0.000648 0.002585 +In 10.24895 4.39369 4.39369 0.002418 0.001775 0.001775 +In 4.39369 10.24895 4.39369 0.001775 0.002418 0.001775 +In 4.39369 4.39369 10.24895 0.001775 0.001775 0.002418 +In 1.46859 1.46859 4.41647 -0.002032 -0.002032 -0.001325 +In 1.46859 4.41647 1.46859 -0.002032 -0.001325 -0.002032 +In 4.41647 1.46859 1.46859 -0.001325 -0.002032 -0.002032 +In 4.39004 4.39004 4.39004 -0.003248 -0.003248 -0.003248 +P 11.57834 11.57834 8.98684 -0.000466 -0.000466 0.000271 +P 11.57834 8.98684 11.57834 -0.000466 0.000271 -0.000466 +P 8.98684 11.57834 11.57834 0.000271 -0.000466 -0.000466 +P 11.64202 8.78984 5.94166 0.000314 -0.001011 -0.001673 +P 11.64202 5.94166 8.78984 0.000314 -0.001673 -0.001011 +P 8.78984 11.64202 5.94166 -0.001011 0.000314 -0.001673 +P 8.78984 5.94166 11.64202 -0.001011 -0.001673 0.000314 +P 5.94166 11.64202 8.78984 -0.001673 0.000314 -0.001011 +P 5.94166 8.78984 11.64202 -0.001673 -0.001011 0.000314 +P 8.74851 5.85234 5.85234 0.004469 0.003107 0.003107 +P 5.85234 8.74851 5.85234 0.003107 0.004469 0.003107 +P 5.85234 5.85234 8.74851 0.003107 0.003107 0.004469 +P 2.91934 8.79223 8.79223 0.001173 -0.001183 -0.001183 +P 8.79223 2.91934 8.79223 -0.001183 0.001173 -0.001183 +P 8.79223 8.79223 2.91934 -0.001183 -0.001183 0.001173 +P 2.94016 0.01266 0.01266 -0.000248 0.002147 0.002147 +P 0.01266 2.94016 0.01266 0.002147 -0.000248 0.002147 +P 0.01266 0.01266 2.94016 0.002147 0.002147 -0.000248 +P 2.91107 11.68739 5.88911 7.3e-5 -0.000164 -0.001141 +P 11.68739 2.91107 5.88911 -0.000164 7.3e-5 -0.001141 +P 2.91107 5.88911 11.68739 7.3e-5 -0.001141 -0.000164 +P 11.68739 5.88911 2.91107 -0.000164 -0.001141 7.3e-5 +P 5.88911 2.91107 11.68739 -0.001141 7.3e-5 -0.000164 +P 5.88911 11.68739 2.91107 -0.001141 -0.000164 7.3e-5 +P 2.89861 5.84868 5.84868 -0.002209 0.001023 0.001023 +P 5.84868 2.89861 5.84868 0.001023 -0.002209 0.001023 +P 5.84868 5.84868 2.89861 0.001023 0.001023 -0.002209 +P 2.92137 2.92137 8.77974 -0.002135 -0.002135 -0.002778 +P 2.92137 8.77974 2.92137 -0.002135 -0.002778 -0.002135 +P 8.77974 2.92137 2.92137 -0.002778 -0.002135 -0.002135 +P 2.92912 2.92912 2.92912 0.000563 0.000563 0.000563 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05376383 stress="-21.80992 3.44196 3.44196 3.44196 -21.80992 3.44196 3.44196 3.44196 -21.80992" pbc="T T T" +In 10.0314 7.41232 7.41232 0.001257 -0.000506 -0.000506 +In 7.41232 10.0314 7.41232 -0.000506 0.001257 -0.000506 +In 7.41232 7.41232 10.0314 -0.000506 -0.000506 0.001257 +In 1.38589 10.29319 7.42041 0.000906 -0.000221 -0.000493 +In 1.38589 7.42041 10.29319 0.000906 -0.000493 -0.000221 +In 10.29319 1.38589 7.42041 -0.000221 0.000906 -0.000493 +In 10.29319 7.42041 1.38589 -0.000221 -0.000493 0.000906 +In 7.42041 1.38589 10.29319 -0.000493 0.000906 -0.000221 +In 7.42041 10.29319 1.38589 -0.000493 -0.000221 0.000906 +In 10.25331 10.25331 4.40134 0.001171 0.001171 -0.003007 +In 10.25331 4.40134 10.25331 0.001171 -0.003007 0.001171 +In 4.40134 10.25331 10.25331 -0.003007 0.001171 0.001171 +In 7.31272 7.31272 4.35521 0.000435 0.000435 0.001282 +In 7.31272 4.35521 7.31272 0.000435 0.001282 0.000435 +In 4.35521 7.31272 7.31272 0.001282 0.000435 0.000435 +In 1.41992 1.41992 10.22333 -0.001638 -0.001638 0.002278 +In 1.41992 10.22333 1.41992 -0.001638 0.002278 -0.001638 +In 10.22333 1.41992 1.41992 0.002278 -0.001638 -0.001638 +In 1.41533 7.34172 4.41997 0.002118 0.000504 -0.00139 +In 1.41533 4.41997 7.34172 0.002118 -0.00139 0.000504 +In 7.34172 1.41533 4.41997 0.000504 0.002118 -0.00139 +In 4.41997 1.41533 7.34172 -0.00139 0.002118 0.000504 +In 7.34172 4.41997 1.41533 0.000504 -0.00139 0.002118 +In 4.41997 7.34172 1.41533 -0.00139 0.000504 0.002118 +In 10.24893 4.39369 4.39369 0.002169 0.001552 0.001552 +In 4.39369 10.24893 4.39369 0.001552 0.002169 0.001552 +In 4.39369 4.39369 10.24893 0.001552 0.001552 0.002169 +In 1.46857 1.46857 4.41658 -0.001505 -0.001505 -0.00134 +In 1.46857 4.41658 1.46857 -0.001505 -0.00134 -0.001505 +In 4.41658 1.46857 1.46857 -0.00134 -0.001505 -0.001505 +In 4.39004 4.39004 4.39004 -0.003038 -0.003038 -0.003038 +P 11.57833 11.57833 8.98693 -0.000494 -0.000494 0.000373 +P 11.57833 8.98693 11.57833 -0.000494 0.000373 -0.000494 +P 8.98693 11.57833 11.57833 0.000373 -0.000494 -0.000494 +P 11.642 8.78978 5.94172 0.000235 -0.000484 -0.001797 +P 11.642 5.94172 8.78978 0.000235 -0.001797 -0.000484 +P 8.78978 11.642 5.94172 -0.000484 0.000235 -0.001797 +P 8.78978 5.94172 11.642 -0.000484 -0.001797 0.000235 +P 5.94172 11.642 8.78978 -0.001797 0.000235 -0.000484 +P 5.94172 8.78978 11.642 -0.001797 -0.000484 0.000235 +P 8.74853 5.85235 5.85235 0.003749 0.002603 0.002603 +P 5.85235 8.74853 5.85235 0.002603 0.003749 0.002603 +P 5.85235 5.85235 8.74853 0.002603 0.002603 0.003749 +P 2.91937 8.79222 8.79222 0.001267 -0.001018 -0.001018 +P 8.79222 2.91937 8.79222 -0.001018 0.001267 -0.001018 +P 8.79222 8.79222 2.91937 -0.001018 -0.001018 0.001267 +P 2.94022 0.01272 0.01272 -0.00037 0.001702 0.001702 +P 0.01272 2.94022 0.01272 0.001702 -0.00037 0.001702 +P 0.01272 0.01272 2.94022 0.001702 0.001702 -0.00037 +P 2.91109 11.68732 5.88916 -6.0e-5 9.1e-5 -0.001299 +P 11.68732 2.91109 5.88916 9.1e-5 -6.0e-5 -0.001299 +P 2.91109 5.88916 11.68732 -6.0e-5 -0.001299 9.1e-5 +P 11.68732 5.88916 2.91109 9.1e-5 -0.001299 -6.0e-5 +P 5.88916 2.91109 11.68732 -0.001299 -6.0e-5 9.1e-5 +P 5.88916 11.68732 2.91109 -0.001299 9.1e-5 -6.0e-5 +P 2.89851 5.84868 5.84868 -0.001492 0.000791 0.000791 +P 5.84868 2.89851 5.84868 0.000791 -0.001492 0.000791 +P 5.84868 5.84868 2.89851 0.000791 0.000791 -0.001492 +P 2.92133 2.92133 8.77964 -0.001866 -0.001866 -0.001851 +P 2.92133 8.77964 2.92133 -0.001866 -0.001851 -0.001866 +P 8.77964 2.92133 2.92133 -0.001851 -0.001866 -0.001866 +P 2.92915 2.92915 2.92915 4.9e-5 4.9e-5 4.9e-5 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.97075696 stress="-25.71465 3.89412 3.89412 3.89412 -25.71465 3.89412 3.89412 3.89412 -25.71465" pbc="T T T" +In 9.97308 7.46411 7.46411 0.037304 -0.034833 -0.034833 +In 7.46411 9.97308 7.46411 -0.034833 0.037304 -0.034833 +In 7.46411 7.46411 9.97308 -0.034833 -0.034833 0.037304 +In 1.35673 10.30334 7.44912 0.057256 -0.020513 -0.015575 +In 1.35673 7.44912 10.30334 0.057256 -0.015575 -0.020513 +In 10.30334 1.35673 7.44912 -0.020513 0.057256 -0.015575 +In 10.30334 7.44912 1.35673 -0.020513 -0.015575 0.057256 +In 7.44912 1.35673 10.30334 -0.015575 0.057256 -0.020513 +In 7.44912 10.30334 1.35673 -0.015575 -0.020513 0.057256 +In 10.24684 10.24684 4.41272 0.028773 0.028773 -0.081949 +In 10.24684 4.41272 10.24684 0.028773 -0.081949 0.028773 +In 4.41272 10.24684 10.24684 -0.081949 0.028773 0.028773 +In 7.31126 7.31126 4.37031 0.071436 0.071436 -0.063024 +In 7.31126 4.37031 7.31126 0.071436 -0.063024 0.071436 +In 4.37031 7.31126 7.31126 -0.063024 0.071436 0.071436 +In 1.38888 1.38888 10.21493 0.058677 0.058677 -0.011478 +In 1.38888 10.21493 1.38888 0.058677 -0.011478 0.058677 +In 10.21493 1.38888 1.38888 -0.011478 0.058677 0.058677 +In 1.3965 7.34634 4.44935 0.05942 0.041894 -0.162733 +In 1.3965 4.44935 7.34634 0.05942 -0.162733 0.041894 +In 7.34634 1.3965 4.44935 0.041894 0.05942 -0.162733 +In 4.44935 1.3965 7.34634 -0.162733 0.05942 0.041894 +In 7.34634 4.44935 1.3965 0.041894 -0.162733 0.05942 +In 4.44935 7.34634 1.3965 -0.162733 0.041894 0.05942 +In 10.24586 4.40515 4.40515 0.023848 -0.084181 -0.084181 +In 4.40515 10.24586 4.40515 -0.084181 0.023848 -0.084181 +In 4.40515 4.40515 10.24586 -0.084181 -0.084181 0.023848 +In 1.46 1.46 4.41139 0.034963 0.034963 0.010644 +In 1.46 4.41139 1.46 0.034963 0.010644 0.034963 +In 4.41139 1.46 1.46 0.010644 0.034963 0.034963 +In 4.38621 4.38621 4.38621 0.027414 0.027414 0.027414 +P 11.51247 11.51247 9.05522 0.070976 0.070976 -0.0592 +P 11.51247 9.05522 11.51247 0.070976 -0.0592 0.070976 +P 9.05522 11.51247 11.51247 -0.0592 0.070976 0.070976 +P 11.61593 8.79011 5.97605 0.027871 0.011254 -0.057908 +P 11.61593 5.97605 8.79011 0.027871 -0.057908 0.011254 +P 8.79011 11.61593 5.97605 0.011254 0.027871 -0.057908 +P 8.79011 5.97605 11.61593 0.011254 -0.057908 0.027871 +P 5.97605 11.61593 8.79011 -0.057908 0.027871 0.011254 +P 5.97605 8.79011 11.61593 -0.057908 0.011254 0.027871 +P 8.75498 5.87428 5.87428 0.038772 -0.042469 -0.042469 +P 5.87428 8.75498 5.87428 -0.042469 0.038772 -0.042469 +P 5.87428 5.87428 8.75498 -0.042469 -0.042469 0.038772 +P 2.91051 8.79228 8.79228 0.059424 -0.009344 -0.009344 +P 8.79228 2.91051 8.79228 -0.009344 0.059424 -0.009344 +P 8.79228 8.79228 2.91051 -0.009344 -0.009344 0.059424 +P 2.93025 0.0068 0.0068 0.071048 -0.038897 -0.038897 +P 0.0068 2.93025 0.0068 -0.038897 0.071048 -0.038897 +P 0.0068 0.0068 2.93025 -0.038897 -0.038897 0.071048 +P 2.89231 11.6838 5.90471 0.113252 -0.020037 -0.020469 +P 11.6838 2.89231 5.90471 -0.020037 0.113252 -0.020469 +P 2.89231 5.90471 11.6838 0.113252 -0.020469 -0.020037 +P 11.6838 5.90471 2.89231 -0.020037 -0.020469 0.113252 +P 5.90471 2.89231 11.6838 -0.020469 0.113252 -0.020037 +P 5.90471 11.6838 2.89231 -0.020469 -0.020037 0.113252 +P 2.90552 5.85965 5.85965 -0.036839 -0.074203 -0.074203 +P 5.85965 2.90552 5.85965 -0.074203 -0.036839 -0.074203 +P 5.85965 5.85965 2.90552 -0.074203 -0.074203 -0.036839 +P 2.90765 2.90765 8.78992 0.057021 0.057021 -0.085577 +P 2.90765 8.78992 2.90765 0.057021 -0.085577 0.057021 +P 8.78992 2.90765 2.90765 -0.085577 0.057021 0.057021 +P 2.92845 2.92845 2.92845 -0.03365 -0.03365 -0.03365 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.99040517 stress="-25.69255 3.83737 3.83737 3.83737 -25.69255 3.83737 3.83737 3.83737 -25.69255" pbc="T T T" +In 9.97451 7.4636 7.4636 0.029855 -0.044494 -0.044494 +In 7.4636 9.97451 7.4636 -0.044494 0.029855 -0.044494 +In 7.4636 7.4636 9.97451 -0.044494 -0.044494 0.029855 +In 1.35823 10.30295 7.44997 0.059954 -0.02402 -0.042005 +In 1.35823 7.44997 10.30295 0.059954 -0.042005 -0.02402 +In 10.30295 1.35823 7.44997 -0.02402 0.059954 -0.042005 +In 10.30295 7.44997 1.35823 -0.02402 -0.042005 0.059954 +In 7.44997 1.35823 10.30295 -0.042005 0.059954 -0.02402 +In 7.44997 10.30295 1.35823 -0.042005 -0.02402 0.059954 +In 10.24978 10.24978 4.40501 -0.020226 -0.020226 0.032738 +In 10.24978 4.40501 10.24978 -0.020226 0.032738 -0.020226 +In 4.40501 10.24978 10.24978 0.032738 -0.020226 -0.020226 +In 7.31898 7.31898 4.36761 -0.047192 -0.047192 -0.034071 +In 7.31898 4.36761 7.31898 -0.047192 -0.034071 -0.047192 +In 4.36761 7.31898 7.31898 -0.034071 -0.047192 -0.047192 +In 1.39043 1.39043 10.21513 0.060142 0.060142 -0.0226 +In 1.39043 10.21513 1.39043 0.060142 -0.0226 0.060142 +In 10.21513 1.39043 1.39043 -0.0226 0.060142 0.060142 +In 1.39831 7.34905 4.43859 0.055119 0.010356 -0.035835 +In 1.39831 4.43859 7.34905 0.055119 -0.035835 0.010356 +In 7.34905 1.39831 4.43859 0.010356 0.055119 -0.035835 +In 4.43859 1.39831 7.34905 -0.035835 0.055119 0.010356 +In 7.34905 4.43859 1.39831 0.010356 -0.035835 0.055119 +In 4.43859 7.34905 1.39831 -0.035835 0.010356 0.055119 +In 10.24856 4.39935 4.39935 -0.016883 -0.014582 -0.014582 +In 4.39935 10.24856 4.39935 -0.014582 -0.016883 -0.014582 +In 4.39935 4.39935 10.24856 -0.014582 -0.014582 -0.016883 +In 1.46228 1.46228 4.40821 0.007569 0.007569 0.081313 +In 1.46228 4.40821 1.46228 0.007569 0.081313 0.007569 +In 4.40821 1.46228 1.46228 0.081313 0.007569 0.007569 +In 4.389 4.389 4.389 -0.01226 -0.01226 -0.01226 +P 11.514 11.514 9.053 0.081234 0.081234 -0.048308 +P 11.514 9.053 11.514 0.081234 -0.048308 0.081234 +P 9.053 11.514 11.514 -0.048308 0.081234 0.081234 +P 11.61578 8.78976 5.97609 0.047457 0.025189 -0.092545 +P 11.61578 5.97609 8.78976 0.047457 -0.092545 0.025189 +P 8.78976 11.61578 5.97609 0.025189 0.047457 -0.092545 +P 8.78976 5.97609 11.61578 0.025189 -0.092545 0.047457 +P 5.97609 11.61578 8.78976 -0.092545 0.047457 0.025189 +P 5.97609 8.78976 11.61578 -0.092545 0.025189 0.047457 +P 8.75552 5.87396 5.87396 0.049027 -0.059876 -0.059876 +P 5.87396 8.75552 5.87396 -0.059876 0.049027 -0.059876 +P 5.87396 5.87396 8.75552 -0.059876 -0.059876 0.049027 +P 2.91589 8.78964 8.78964 -0.021295 0.045106 0.045106 +P 8.78964 2.91589 8.78964 0.045106 -0.021295 0.045106 +P 8.78964 8.78964 2.91589 0.045106 0.045106 -0.021295 +P 2.93566 0.00271 0.00271 -0.002638 0.02775 0.02775 +P 0.00271 2.93566 0.00271 0.02775 -0.002638 0.02775 +P 0.00271 0.00271 2.93566 0.02775 0.02775 -0.002638 +P 2.90111 11.68252 5.90532 -0.001722 -0.007624 -0.044563 +P 11.68252 2.90111 5.90532 -0.007624 -0.001722 -0.044563 +P 2.90111 5.90532 11.68252 -0.001722 -0.044563 -0.007624 +P 11.68252 5.90532 2.90111 -0.007624 -0.044563 -0.001722 +P 5.90532 2.90111 11.68252 -0.044563 -0.001722 -0.007624 +P 5.90532 11.68252 2.90111 -0.044563 -0.007624 -0.001722 +P 2.90481 5.85299 5.85299 -0.049105 0.016852 0.016852 +P 5.85299 2.90481 5.85299 0.016852 -0.049105 0.016852 +P 5.85299 5.85299 2.90481 0.016852 0.016852 -0.049105 +P 2.91195 2.91195 8.78373 0.003463 0.003463 -0.00573 +P 2.91195 8.78373 2.91195 0.003463 -0.00573 0.003463 +P 8.78373 2.91195 2.91195 -0.00573 0.003463 0.003463 +P 2.92534 2.92534 2.92534 0.008939 0.008939 0.008939 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.00539201 stress="-25.4652 3.80483 3.80483 3.80483 -25.4652 3.80483 3.80483 3.80483 -25.4652" pbc="T T T" +In 9.97637 7.46111 7.46111 0.051484 -0.047665 -0.047665 +In 7.46111 9.97637 7.46111 -0.047665 0.051484 -0.047665 +In 7.46111 7.46111 9.97637 -0.047665 -0.047665 0.051484 +In 1.36173 10.30158 7.44785 0.037105 -0.012204 -0.039866 +In 1.36173 7.44785 10.30158 0.037105 -0.039866 -0.012204 +In 10.30158 1.36173 7.44785 -0.012204 0.037105 -0.039866 +In 10.30158 7.44785 1.36173 -0.012204 -0.039866 0.037105 +In 7.44785 1.36173 10.30158 -0.039866 0.037105 -0.012204 +In 7.44785 10.30158 1.36173 -0.039866 -0.012204 0.037105 +In 10.2492 10.2492 4.40544 -0.000861 -0.000861 0.017025 +In 10.2492 4.40544 10.2492 -0.000861 0.017025 -0.000861 +In 4.40544 10.2492 10.2492 0.017025 -0.000861 -0.000861 +In 7.31777 7.31777 4.3653 -0.036114 -0.036114 -0.019618 +In 7.31777 4.3653 7.31777 -0.036114 -0.019618 -0.036114 +In 4.3653 7.31777 7.31777 -0.019618 -0.036114 -0.036114 +In 1.39394 1.39394 10.21395 0.045598 0.045598 0.000875 +In 1.39394 10.21395 1.39394 0.045598 0.000875 0.045598 +In 10.21395 1.39394 1.39394 0.000875 0.045598 0.045598 +In 1.4016 7.35007 4.43479 0.026845 -0.006676 -0.018492 +In 1.4016 4.43479 7.35007 0.026845 -0.018492 -0.006676 +In 7.35007 1.4016 4.43479 -0.006676 0.026845 -0.018492 +In 4.43479 1.4016 7.35007 -0.018492 0.026845 -0.006676 +In 7.35007 4.43479 1.4016 -0.006676 -0.018492 0.026845 +In 4.43479 7.35007 1.4016 -0.018492 -0.006676 0.026845 +In 10.24811 4.39755 4.39755 -0.006556 -0.009719 -0.009719 +In 4.39755 10.24811 4.39755 -0.009719 -0.006556 -0.009719 +In 4.39755 4.39755 10.24811 -0.009719 -0.009719 -0.006556 +In 1.46309 1.46309 4.41205 0.001792 0.001792 0.049348 +In 1.46309 4.41205 1.46309 0.001792 0.049348 0.001792 +In 4.41205 1.46309 1.46309 0.049348 0.001792 0.001792 +In 4.38882 4.38882 4.38882 -0.009063 -0.009063 -0.009063 +P 11.51865 11.51865 9.05001 0.0766 0.0766 -0.061661 +P 11.51865 9.05001 11.51865 0.0766 -0.061661 0.0766 +P 9.05001 11.51865 11.51865 -0.061661 0.0766 0.0766 +P 11.61832 8.79106 5.9711 0.04313 0.005851 -0.060734 +P 11.61832 5.9711 8.79106 0.04313 -0.060734 0.005851 +P 8.79106 11.61832 5.9711 0.005851 0.04313 -0.060734 +P 8.79106 5.9711 11.61832 0.005851 -0.060734 0.04313 +P 5.9711 11.61832 8.79106 -0.060734 0.04313 0.005851 +P 5.9711 8.79106 11.61832 -0.060734 0.005851 0.04313 +P 8.75825 5.87067 5.87067 0.011684 -0.041956 -0.041956 +P 5.87067 8.75825 5.87067 -0.041956 0.011684 -0.041956 +P 5.87067 5.87067 8.75825 -0.041956 -0.041956 0.011684 +P 2.91567 8.79161 8.79161 -0.009009 0.020744 0.020744 +P 8.79161 2.91567 8.79161 0.020744 -0.009009 0.020744 +P 8.79161 8.79161 2.91567 0.020744 0.020744 -0.009009 +P 2.93645 0.0035 0.0035 0.0012 0.027887 0.027887 +P 0.0035 2.93645 0.0035 0.027887 0.0012 0.027887 +P 0.0035 0.0035 2.93645 0.027887 0.027887 0.0012 +P 2.90254 11.68189 5.90302 -0.002536 0.000358 -0.024673 +P 11.68189 2.90254 5.90302 0.000358 -0.002536 -0.024673 +P 2.90254 5.90302 11.68189 -0.002536 -0.024673 0.000358 +P 11.68189 5.90302 2.90254 0.000358 -0.024673 -0.002536 +P 5.90302 2.90254 11.68189 -0.024673 -0.002536 0.000358 +P 5.90302 11.68189 2.90254 -0.024673 0.000358 -0.002536 +P 2.90203 5.85275 5.85275 -0.032064 0.010341 0.010341 +P 5.85275 2.90203 5.85275 0.010341 -0.032064 0.010341 +P 5.85275 5.85275 2.90203 0.010341 0.010341 -0.032064 +P 2.91288 2.91288 8.78235 0.000777 0.000777 0.006644 +P 2.91288 8.78235 2.91288 0.000777 0.006644 0.000777 +P 8.78235 2.91288 2.91288 0.006644 0.000777 0.000777 +P 2.92529 2.92529 2.92529 0.008649 0.008649 0.008649 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.01996427 stress="-24.93459 3.71661 3.71661 3.71661 -24.93459 3.71661 3.71661 3.71661 -24.93459" pbc="T T T" +In 9.98078 7.45521 7.45521 0.101263 -0.055536 -0.055536 +In 7.45521 9.98078 7.45521 -0.055536 0.101263 -0.055536 +In 7.45521 7.45521 9.98078 -0.055536 -0.055536 0.101263 +In 1.37 10.29836 7.44283 -0.016384 0.015823 -0.035523 +In 1.37 7.44283 10.29836 -0.016384 -0.035523 0.015823 +In 10.29836 1.37 7.44283 0.015823 -0.016384 -0.035523 +In 10.29836 7.44283 1.37 0.015823 -0.035523 -0.016384 +In 7.44283 1.37 10.29836 -0.035523 -0.016384 0.015823 +In 7.44283 10.29836 1.37 -0.035523 0.015823 -0.016384 +In 10.24783 10.24783 4.40645 0.044776 0.044776 -0.020286 +In 10.24783 4.40645 10.24783 0.044776 -0.020286 0.044776 +In 4.40645 10.24783 10.24783 -0.020286 0.044776 0.044776 +In 7.31491 7.31491 4.35984 -0.010074 -0.010074 0.013643 +In 7.31491 4.35984 7.31491 -0.010074 0.013643 -0.010074 +In 4.35984 7.31491 7.31491 0.013643 -0.010074 -0.010074 +In 1.40227 1.40227 10.21114 0.011335 0.011335 0.056518 +In 1.40227 10.21114 1.40227 0.011335 0.056518 0.011335 +In 10.21114 1.40227 1.40227 0.056518 0.011335 0.011335 +In 1.40939 7.35251 4.42579 -0.041898 -0.048764 0.024169 +In 1.40939 4.42579 7.35251 -0.041898 0.024169 -0.048764 +In 7.35251 1.40939 4.42579 -0.048764 -0.041898 0.024169 +In 4.42579 1.40939 7.35251 0.024169 -0.041898 -0.048764 +In 7.35251 4.42579 1.40939 -0.048764 0.024169 -0.041898 +In 4.42579 7.35251 1.40939 0.024169 -0.048764 -0.041898 +In 10.24706 4.3933 4.3933 0.018458 0.001725 0.001725 +In 4.3933 10.24706 4.3933 0.001725 0.018458 0.001725 +In 4.3933 4.3933 10.24706 0.001725 0.001725 0.018458 +In 1.465 1.465 4.42114 -0.011655 -0.011655 -0.025502 +In 1.465 4.42114 1.465 -0.011655 -0.025502 -0.011655 +In 4.42114 1.465 1.465 -0.025502 -0.011655 -0.011655 +In 4.38839 4.38839 4.38839 -0.001516 -0.001516 -0.001516 +P 11.52966 11.52966 9.04292 0.065684 0.065684 -0.093767 +P 11.52966 9.04292 11.52966 0.065684 -0.093767 0.065684 +P 9.04292 11.52966 11.52966 -0.093767 0.065684 0.065684 +P 11.62432 8.79413 5.95929 0.034399 -0.039585 0.013798 +P 11.62432 5.95929 8.79413 0.034399 0.013798 -0.039585 +P 8.79413 11.62432 5.95929 -0.039585 0.034399 0.013798 +P 8.79413 5.95929 11.62432 -0.039585 0.013798 0.034399 +P 5.95929 11.62432 8.79413 0.013798 0.034399 -0.039585 +P 5.95929 8.79413 11.62432 0.013798 -0.039585 0.034399 +P 8.76474 5.86289 5.86289 -0.076633 0.001092 0.001092 +P 5.86289 8.76474 5.86289 0.001092 -0.076633 0.001092 +P 5.86289 5.86289 8.76474 0.001092 0.001092 -0.076633 +P 2.91516 8.79629 8.79629 0.019248 -0.036816 -0.036816 +P 8.79629 2.91516 8.79629 -0.036816 0.019248 -0.036816 +P 8.79629 8.79629 2.91516 -0.036816 -0.036816 0.019248 +P 2.93833 0.00537 0.00537 0.010266 0.028316 0.028316 +P 0.00537 2.93833 0.00537 0.028316 0.010266 0.028316 +P 0.00537 0.00537 2.93833 0.028316 0.028316 0.010266 +P 2.90594 11.68039 5.89758 -0.004669 0.019548 0.022898 +P 11.68039 2.90594 5.89758 0.019548 -0.004669 0.022898 +P 2.90594 5.89758 11.68039 -0.004669 0.022898 0.019548 +P 11.68039 5.89758 2.90594 0.019548 0.022898 -0.004669 +P 5.89758 2.90594 11.68039 0.022898 -0.004669 0.019548 +P 5.89758 11.68039 2.90594 0.022898 0.019548 -0.004669 +P 2.89546 5.85217 5.85217 0.00758 -0.004935 -0.004935 +P 5.85217 2.89546 5.85217 -0.004935 0.00758 -0.004935 +P 5.85217 5.85217 2.89546 -0.004935 -0.004935 0.00758 +P 2.91509 2.91509 8.77907 -0.005317 -0.005317 0.037835 +P 2.91509 8.77907 2.91509 -0.005317 0.037835 -0.005317 +P 8.77907 2.91509 2.91509 0.037835 -0.005317 -0.005317 +P 2.92515 2.92515 2.92515 0.008079 0.008079 0.008079 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.03342326 stress="-24.44411 3.72127 3.72127 3.72127 -24.44411 3.72127 3.72127 3.72127 -24.44411" pbc="T T T" +In 9.98971 7.44897 7.44897 0.076152 -0.054483 -0.054483 +In 7.44897 9.98971 7.44897 -0.054483 0.076152 -0.054483 +In 7.44897 7.44897 9.98971 -0.054483 -0.054483 0.076152 +In 1.37201 10.29825 7.43836 -0.005259 0.001126 -0.01937 +In 1.37201 7.43836 10.29825 -0.005259 -0.01937 0.001126 +In 10.29825 1.37201 7.43836 0.001126 -0.005259 -0.01937 +In 10.29825 7.43836 1.37201 0.001126 -0.01937 -0.005259 +In 7.43836 1.37201 10.29825 -0.01937 -0.005259 0.001126 +In 7.43836 10.29825 1.37201 -0.01937 0.001126 -0.005259 +In 10.2505 10.2505 4.40539 0.023458 0.023458 -0.012054 +In 10.2505 4.40539 10.2505 0.023458 -0.012054 0.023458 +In 4.40539 10.2505 10.2505 -0.012054 0.023458 0.023458 +In 7.31309 7.31309 4.35871 0.000249 0.000249 0.009731 +In 7.31309 4.35871 7.31309 0.000249 0.009731 0.000249 +In 4.35871 7.31309 7.31309 0.009731 0.000249 0.000249 +In 1.40627 1.40627 10.21411 0.001629 0.001629 0.049431 +In 1.40627 10.21411 1.40627 0.001629 0.049431 0.001629 +In 10.21411 1.40627 1.40627 0.049431 0.001629 0.001629 +In 1.40938 7.34995 4.42407 -0.024126 -0.030644 0.018109 +In 1.40938 4.42407 7.34995 -0.024126 0.018109 -0.030644 +In 7.34995 1.40938 4.42407 -0.030644 -0.024126 0.018109 +In 4.42407 1.40938 7.34995 0.018109 -0.024126 -0.030644 +In 7.34995 4.42407 1.40938 -0.030644 0.018109 -0.024126 +In 4.42407 7.34995 1.40938 0.018109 -0.030644 -0.024126 +In 10.24798 4.3918 4.3918 0.012242 0.011909 0.011909 +In 4.3918 10.24798 4.3918 0.011909 0.012242 0.011909 +In 4.3918 4.3918 10.24798 0.011909 0.011909 0.012242 +In 1.46489 1.46489 4.42281 0.005277 0.005277 -0.029562 +In 1.46489 4.42281 1.46489 0.005277 -0.029562 0.005277 +In 4.42281 1.46489 1.46489 -0.029562 0.005277 0.005277 +In 4.38812 4.38812 4.38812 0.002249 0.002249 0.002249 +P 11.53859 11.53859 9.03349 0.054845 0.054845 -0.073069 +P 11.53859 9.03349 11.53859 0.054845 -0.073069 0.054845 +P 9.03349 11.53859 11.53859 -0.073069 0.054845 0.054845 +P 11.62909 8.79248 5.95574 0.01297 -0.022102 0.012459 +P 11.62909 5.95574 8.79248 0.01297 0.012459 -0.022102 +P 8.79248 11.62909 5.95574 -0.022102 0.01297 0.012459 +P 8.79248 5.95574 11.62909 -0.022102 0.012459 0.01297 +P 5.95574 11.62909 8.79248 0.012459 0.01297 -0.022102 +P 5.95574 8.79248 11.62909 0.012459 -0.022102 0.01297 +P 8.76174 5.85998 5.85998 -0.055035 0.007278 0.007278 +P 5.85998 8.76174 5.85998 0.007278 -0.055035 0.007278 +P 5.85998 5.85998 8.76174 0.007278 0.007278 -0.055035 +P 2.91634 8.79545 8.79545 0.013657 -0.025589 -0.025589 +P 8.79545 2.91634 8.79545 -0.025589 0.013657 -0.025589 +P 8.79545 8.79545 2.91634 -0.025589 -0.025589 0.013657 +P 2.93979 0.00811 0.00811 -0.00253 0.018334 0.018334 +P 0.00811 2.93979 0.00811 0.018334 -0.00253 0.018334 +P 0.00811 0.00811 2.93979 0.018334 0.018334 -0.00253 +P 2.90691 11.68121 5.89712 -0.006887 0.014375 0.009693 +P 11.68121 2.90691 5.89712 0.014375 -0.006887 0.009693 +P 2.90691 5.89712 11.68121 -0.006887 0.009693 0.014375 +P 11.68121 5.89712 2.90691 0.014375 0.009693 -0.006887 +P 5.89712 2.90691 11.68121 0.009693 -0.006887 0.014375 +P 5.89712 11.68121 2.90691 0.009693 0.014375 -0.006887 +P 2.89348 5.8516 5.8516 0.02247 -0.013095 -0.013095 +P 5.8516 2.89348 5.8516 -0.013095 0.02247 -0.013095 +P 5.8516 5.8516 2.89348 -0.013095 -0.013095 0.02247 +P 2.91556 2.91556 8.78052 -0.002873 -0.002873 0.011303 +P 2.91556 8.78052 2.91556 -0.002873 0.011303 -0.002873 +P 8.78052 2.91556 2.91556 0.011303 -0.002873 -0.002873 +P 2.92568 2.92568 2.92568 0.000452 0.000452 0.000452 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04574634 stress="-23.19493 3.72309 3.72309 3.72309 -23.19493 3.72309 3.72309 3.72309 -23.19493" pbc="T T T" +In 10.01113 7.43402 7.43402 0.021049 -0.055707 -0.055707 +In 7.43402 10.01113 7.43402 -0.055707 0.021049 -0.055707 +In 7.43402 7.43402 10.01113 -0.055707 -0.055707 0.021049 +In 1.37682 10.29799 7.42765 0.02135 -0.034886 0.020117 +In 1.37682 7.42765 10.29799 0.02135 0.020117 -0.034886 +In 10.29799 1.37682 7.42765 -0.034886 0.02135 0.020117 +In 10.29799 7.42765 1.37682 -0.034886 0.020117 0.02135 +In 7.42765 1.37682 10.29799 0.020117 0.02135 -0.034886 +In 7.42765 10.29799 1.37682 0.020117 -0.034886 0.02135 +In 10.25691 10.25691 4.40285 -0.027787 -0.027787 0.007418 +In 10.25691 4.40285 10.25691 -0.027787 0.007418 -0.027787 +In 4.40285 10.25691 10.25691 0.007418 -0.027787 -0.027787 +In 7.30873 7.30873 4.35602 0.025163 0.025163 -0.000147 +In 7.30873 4.35602 7.30873 0.025163 -0.000147 0.025163 +In 4.35602 7.30873 7.30873 -0.000147 0.025163 0.025163 +In 1.41588 1.41588 10.22122 -0.02262 -0.02262 0.032541 +In 1.41588 10.22122 1.41588 -0.02262 0.032541 -0.02262 +In 10.22122 1.41588 1.41588 0.032541 -0.02262 -0.02262 +In 1.40936 7.34383 4.41993 0.01958 0.012197 0.00331 +In 1.40936 4.41993 7.34383 0.01958 0.00331 0.012197 +In 7.34383 1.40936 4.41993 0.012197 0.01958 0.00331 +In 4.41993 1.40936 7.34383 0.00331 0.01958 0.012197 +In 7.34383 4.41993 1.40936 0.012197 0.00331 0.01958 +In 4.41993 7.34383 1.40936 0.00331 0.012197 0.01958 +In 10.25018 4.38818 4.38818 -0.001155 0.036332 0.036332 +In 4.38818 10.25018 4.38818 0.036332 -0.001155 0.036332 +In 4.38818 4.38818 10.25018 0.036332 0.036332 -0.001155 +In 1.46465 1.46465 4.4268 0.04656 0.04656 -0.038472 +In 1.46465 4.4268 1.46465 0.04656 -0.038472 0.04656 +In 4.4268 1.46465 1.46465 -0.038472 0.04656 0.04656 +In 4.38747 4.38747 4.38747 0.01111 0.01111 0.01111 +P 11.55998 11.55998 9.0109 0.029906 0.029906 -0.024207 +P 11.55998 9.0109 11.55998 0.029906 -0.024207 0.029906 +P 9.0109 11.55998 11.55998 -0.024207 0.029906 0.029906 +P 11.64051 8.78853 5.94724 -0.039354 0.020756 0.010737 +P 11.64051 5.94724 8.78853 -0.039354 0.010737 0.020756 +P 8.78853 11.64051 5.94724 0.020756 -0.039354 0.010737 +P 8.78853 5.94724 11.64051 0.020756 0.010737 -0.039354 +P 5.94724 11.64051 8.78853 0.010737 -0.039354 0.020756 +P 5.94724 8.78853 11.64051 0.010737 0.020756 -0.039354 +P 8.75457 5.853 5.853 -0.003405 0.023356 0.023356 +P 5.853 8.75457 5.853 0.023356 -0.003405 0.023356 +P 5.853 5.853 8.75457 0.023356 0.023356 -0.003405 +P 2.91917 8.79345 8.79345 9.1e-5 0.001071 0.001071 +P 8.79345 2.91917 8.79345 0.001071 9.1e-5 0.001071 +P 8.79345 8.79345 2.91917 0.001071 0.001071 9.1e-5 +P 2.94328 0.01469 0.01469 -0.034095 -0.006209 -0.006209 +P 0.01469 2.94328 0.01469 -0.006209 -0.034095 -0.006209 +P 0.01469 0.01469 2.94328 -0.006209 -0.006209 -0.034095 +P 2.90923 11.68318 5.89604 -0.012232 0.001323 -0.022592 +P 11.68318 2.90923 5.89604 0.001323 -0.012232 -0.022592 +P 2.90923 5.89604 11.68318 -0.012232 -0.022592 0.001323 +P 11.68318 5.89604 2.90923 0.001323 -0.022592 -0.012232 +P 5.89604 2.90923 11.68318 -0.022592 -0.012232 0.001323 +P 5.89604 11.68318 2.90923 -0.022592 0.001323 -0.012232 +P 2.88874 5.85022 5.85022 0.058277 -0.032412 -0.032412 +P 5.85022 2.88874 5.85022 -0.032412 0.058277 -0.032412 +P 5.85022 5.85022 2.88874 -0.032412 -0.032412 0.058277 +P 2.91668 2.91668 8.784 0.003053 0.003053 -0.053243 +P 2.91668 8.784 2.91668 0.003053 -0.053243 0.003053 +P 8.784 2.91668 2.91668 -0.053243 0.003053 0.003053 +P 2.92694 2.92694 2.92694 -0.017791 -0.017791 -0.017791 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05290393 stress="-22.49279 3.48206 3.48206 3.48206 -22.49279 3.48206 3.48206 3.48206 -22.49279" pbc="T T T" +In 10.02103 7.42276 7.42276 0.00329 -0.023286 -0.023286 +In 7.42276 10.02103 7.42276 -0.023286 0.00329 -0.023286 +In 7.42276 7.42276 10.02103 -0.023286 -0.023286 0.00329 +In 1.38081 10.2942 7.42594 0.010386 -0.014078 0.004975 +In 1.38081 7.42594 10.2942 0.010386 0.004975 -0.014078 +In 10.2942 1.38081 7.42594 -0.014078 0.010386 0.004975 +In 10.2942 7.42594 1.38081 -0.014078 0.004975 0.010386 +In 7.42594 1.38081 10.2942 0.004975 0.010386 -0.014078 +In 7.42594 10.2942 1.38081 0.004975 -0.014078 0.010386 +In 10.25627 10.25627 4.40273 -0.008834 -0.008834 -0.010706 +In 10.25627 4.40273 10.25627 -0.008834 -0.010706 -0.008834 +In 4.40273 10.25627 10.25627 -0.010706 -0.008834 -0.008834 +In 7.30983 7.30983 4.35504 0.005582 0.005582 -0.002659 +In 7.30983 4.35504 7.30983 0.005582 -0.002659 0.005582 +In 4.35504 7.30983 7.30983 -0.002659 0.005582 0.005582 +In 1.41692 1.41692 10.22721 0.004977 0.004977 -0.009317 +In 1.41692 10.22721 1.41692 0.004977 -0.009317 0.004977 +In 10.22721 1.41692 1.41692 -0.009317 0.004977 0.004977 +In 1.41143 7.34293 4.4188 0.009193 0.002584 0.009625 +In 1.41143 4.4188 7.34293 0.009193 0.009625 0.002584 +In 7.34293 1.41143 4.4188 0.002584 0.009193 0.009625 +In 4.4188 1.41143 7.34293 0.009625 0.009193 0.002584 +In 7.34293 4.4188 1.41143 0.002584 0.009625 0.009193 +In 4.4188 7.34293 1.41143 0.009625 0.002584 0.009193 +In 10.25085 4.39073 4.39073 -0.020432 0.010829 0.010829 +In 4.39073 10.25085 4.39073 0.010829 -0.020432 0.010829 +In 4.39073 4.39073 10.25085 0.010829 0.010829 -0.020432 +In 1.46949 1.46949 4.42416 0.0023 0.0023 -0.024976 +In 1.46949 4.42416 1.46949 0.0023 -0.024976 0.0023 +In 4.42416 1.46949 1.46949 -0.024976 0.0023 0.0023 +In 4.38841 4.38841 4.38841 -0.016122 -0.016122 -0.016122 +P 11.57081 11.57081 9.00024 0.004835 0.004835 -0.015006 +P 11.57081 9.00024 11.57081 0.004835 -0.015006 0.004835 +P 9.00024 11.57081 11.57081 -0.015006 0.004835 0.004835 +P 11.64044 8.78931 5.94533 -0.01049 0.006172 -0.000931 +P 11.64044 5.94533 8.78931 -0.01049 -0.000931 0.006172 +P 8.78931 11.64044 5.94533 0.006172 -0.01049 -0.000931 +P 8.78931 5.94533 11.64044 0.006172 -0.000931 -0.01049 +P 5.94533 11.64044 8.78931 -0.000931 -0.01049 0.006172 +P 5.94533 8.78931 11.64044 -0.000931 0.006172 -0.01049 +P 8.75164 5.85297 5.85297 -0.00107 0.003432 0.003432 +P 5.85297 8.75164 5.85297 0.003432 -0.00107 0.003432 +P 5.85297 5.85297 8.75164 0.003432 0.003432 -0.00107 +P 2.9202 8.79284 8.79284 0.004972 0.00243 0.00243 +P 8.79284 2.9202 8.79284 0.00243 0.004972 0.00243 +P 8.79284 8.79284 2.9202 0.00243 0.00243 0.004972 +P 2.94092 0.01639 0.01639 0.019629 -0.011432 -0.011432 +P 0.01639 2.94092 0.01639 -0.011432 0.019629 -0.011432 +P 0.01639 0.01639 2.94092 -0.011432 -0.011432 0.019629 +P 2.90877 11.68403 5.89326 -0.000354 0.000751 -0.010594 +P 11.68403 2.90877 5.89326 0.000751 -0.000354 -0.010594 +P 2.90877 5.89326 11.68403 -0.000354 -0.010594 0.000751 +P 11.68403 5.89326 2.90877 0.000751 -0.010594 -0.000354 +P 5.89326 2.90877 11.68403 -0.010594 -0.000354 0.000751 +P 5.89326 11.68403 2.90877 -0.010594 0.000751 -0.000354 +P 2.8932 5.84629 5.84629 0.018461 0.008311 0.008311 +P 5.84629 2.8932 5.84629 0.008311 0.018461 0.008311 +P 5.84629 5.84629 2.8932 0.008311 0.008311 0.018461 +P 2.9174 2.9174 8.77961 0.005962 0.005962 0.006404 +P 2.9174 8.77961 2.9174 0.005962 0.006404 0.005962 +P 8.77961 2.9174 2.9174 0.006404 0.005962 0.005962 +P 2.92551 2.92551 2.92551 0.022846 0.022846 0.022846 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05283673 stress="-22.28647 3.40934 3.40934 3.40934 -22.28647 3.40934 3.40934 3.40934 -22.28647" pbc="T T T" +In 10.02388 7.41952 7.41952 -0.000742 -0.014332 -0.014332 +In 7.41952 10.02388 7.41952 -0.014332 -0.000742 -0.014332 +In 7.41952 7.41952 10.02388 -0.014332 -0.014332 -0.000742 +In 1.38195 10.29311 7.42545 0.007088 -0.007846 0.000761 +In 1.38195 7.42545 10.29311 0.007088 0.000761 -0.007846 +In 10.29311 1.38195 7.42545 -0.007846 0.007088 0.000761 +In 10.29311 7.42545 1.38195 -0.007846 0.000761 0.007088 +In 7.42545 1.38195 10.29311 0.000761 0.007088 -0.007846 +In 7.42545 10.29311 1.38195 0.000761 -0.007846 0.007088 +In 10.25608 10.25608 4.40269 -0.003472 -0.003472 -0.016042 +In 10.25608 4.40269 10.25608 -0.003472 -0.016042 -0.003472 +In 4.40269 10.25608 10.25608 -0.016042 -0.003472 -0.003472 +In 7.31014 7.31014 4.35476 -2.9e-5 -2.9e-5 -0.003548 +In 7.31014 4.35476 7.31014 -2.9e-5 -0.003548 -2.9e-5 +In 4.35476 7.31014 7.31014 -0.003548 -2.9e-5 -2.9e-5 +In 1.41723 1.41723 10.22893 0.012623 0.012623 -0.021548 +In 1.41723 10.22893 1.41723 0.012623 -0.021548 0.012623 +In 10.22893 1.41723 1.41723 -0.021548 0.012623 0.012623 +In 1.41203 7.34267 4.41847 0.006227 -0.000324 0.011316 +In 1.41203 4.41847 7.34267 0.006227 0.011316 -0.000324 +In 7.34267 1.41203 4.41847 -0.000324 0.006227 0.011316 +In 4.41847 1.41203 7.34267 0.011316 0.006227 -0.000324 +In 7.34267 4.41847 1.41203 -0.000324 0.011316 0.006227 +In 4.41847 7.34267 1.41203 0.011316 -0.000324 0.006227 +In 10.25104 4.39147 4.39147 -0.025588 0.003416 0.003416 +In 4.39147 10.25104 4.39147 0.003416 -0.025588 0.003416 +In 4.39147 4.39147 10.25104 0.003416 0.003416 -0.025588 +In 1.47089 1.47089 4.4234 -0.010634 -0.010634 -0.020797 +In 1.47089 4.4234 1.47089 -0.010634 -0.020797 -0.010634 +In 4.4234 1.47089 1.47089 -0.020797 -0.010634 -0.010634 +In 4.38869 4.38869 4.38869 -0.024067 -0.024067 -0.024067 +P 11.57393 11.57393 8.99717 -0.002254 -0.002254 -0.012684 +P 11.57393 8.99717 11.57393 -0.002254 -0.012684 -0.002254 +P 8.99717 11.57393 11.57393 -0.012684 -0.002254 -0.002254 +P 11.64042 8.78953 5.94478 -0.002339 0.002151 -0.004112 +P 11.64042 5.94478 8.78953 -0.002339 -0.004112 0.002151 +P 8.78953 11.64042 5.94478 0.002151 -0.002339 -0.004112 +P 8.78953 5.94478 11.64042 0.002151 -0.004112 -0.002339 +P 5.94478 11.64042 8.78953 -0.004112 -0.002339 0.002151 +P 5.94478 8.78953 11.64042 -0.004112 0.002151 -0.002339 +P 8.7508 5.85297 5.85297 -0.000842 -0.002098 -0.002098 +P 5.85297 8.7508 5.85297 -0.002098 -0.000842 -0.002098 +P 5.85297 5.85297 8.7508 -0.002098 -0.002098 -0.000842 +P 2.92049 8.79267 8.79267 0.006441 0.002858 0.002858 +P 8.79267 2.92049 8.79267 0.002858 0.006441 0.002858 +P 8.79267 8.79267 2.92049 0.002858 0.002858 0.006441 +P 2.94024 0.01688 0.01688 0.035275 -0.012962 -0.012962 +P 0.01688 2.94024 0.01688 -0.012962 0.035275 -0.012962 +P 0.01688 0.01688 2.94024 -0.012962 -0.012962 0.035275 +P 2.90864 11.68427 5.89245 0.003071 0.000452 -0.007132 +P 11.68427 2.90864 5.89245 0.000452 0.003071 -0.007132 +P 2.90864 5.89245 11.68427 0.003071 -0.007132 0.000452 +P 11.68427 5.89245 2.90864 0.000452 -0.007132 0.003071 +P 5.89245 2.90864 11.68427 -0.007132 0.003071 0.000452 +P 5.89245 11.68427 2.90864 -0.007132 0.000452 0.003071 +P 2.89449 5.84516 5.84516 0.006758 0.020275 0.020275 +P 5.84516 2.89449 5.84516 0.020275 0.006758 0.020275 +P 5.84516 5.84516 2.89449 0.020275 0.020275 0.006758 +P 2.91761 2.91761 8.77834 0.006852 0.006852 0.023641 +P 2.91761 8.77834 2.91761 0.006852 0.023641 0.006852 +P 8.77834 2.91761 2.91761 0.023641 0.006852 0.006852 +P 2.9251 2.9251 2.9251 0.034638 0.034638 0.034638 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.76679744 stress="-12.24964 -1.6626 -1.6626 -1.6626 -12.24964 -1.6626 -1.6626 -1.6626 -12.24964" pbc="T T T" +In 10.58624 7.04425 7.04425 0.05526 -0.061726 -0.061726 +In 7.04425 10.58624 7.04425 -0.061726 0.05526 -0.061726 +In 7.04425 7.04425 10.58624 -0.061726 -0.061726 0.05526 +In 1.40903 10.3814 7.47445 -0.057622 -0.02348 -0.070092 +In 1.40903 7.47445 10.3814 -0.057622 -0.070092 -0.02348 +In 10.3814 1.40903 7.47445 -0.02348 -0.057622 -0.070092 +In 10.3814 7.47445 1.40903 -0.02348 -0.070092 -0.057622 +In 7.47445 1.40903 10.3814 -0.070092 -0.057622 -0.02348 +In 7.47445 10.3814 1.40903 -0.070092 -0.02348 -0.057622 +In 10.2328 10.2328 4.36246 0.127227 0.127227 -0.106547 +In 10.2328 4.36246 10.2328 0.127227 -0.106547 0.127227 +In 4.36246 10.2328 10.2328 -0.106547 0.127227 0.127227 +In 7.33955 7.33955 4.34559 0.059019 0.059019 0.017312 +In 7.33955 4.34559 7.33955 0.059019 0.017312 0.059019 +In 4.34559 7.33955 7.33955 0.017312 0.059019 0.059019 +In 1.35509 1.35509 10.17672 -0.057241 -0.057241 0.077887 +In 1.35509 10.17672 1.35509 -0.057241 0.077887 -0.057241 +In 10.17672 1.35509 1.35509 0.077887 -0.057241 -0.057241 +In 1.49806 7.33083 4.37243 -0.153088 -0.09743 -0.016325 +In 1.49806 4.37243 7.33083 -0.153088 -0.016325 -0.09743 +In 7.33083 1.49806 4.37243 -0.09743 -0.153088 -0.016325 +In 4.37243 1.49806 7.33083 -0.016325 -0.153088 -0.09743 +In 7.33083 4.37243 1.49806 -0.09743 -0.016325 -0.153088 +In 4.37243 7.33083 1.49806 -0.016325 -0.09743 -0.153088 +In 10.26179 4.3604 4.3604 0.052251 -0.018343 -0.018343 +In 4.3604 10.26179 4.3604 -0.018343 0.052251 -0.018343 +In 4.3604 4.3604 10.26179 -0.018343 -0.018343 0.052251 +In 1.4704 1.4704 4.4148 -0.171422 -0.171422 -0.274686 +In 1.4704 4.4148 1.4704 -0.171422 -0.274686 -0.171422 +In 4.4148 1.4704 1.4704 -0.274686 -0.171422 -0.171422 +In 4.39322 4.39322 4.39322 -0.072352 -0.072352 -0.072352 +P 11.47436 11.47436 9.02137 0.096305 0.096305 -0.043869 +P 11.47436 9.02137 11.47436 0.096305 -0.043869 0.096305 +P 9.02137 11.47436 11.47436 -0.043869 0.096305 0.096305 +P 0.06328 8.86122 5.85423 0.038577 0.012364 0.046823 +P 0.06328 5.85423 8.86122 0.038577 0.046823 0.012364 +P 8.86122 0.06328 5.85423 0.012364 0.038577 0.046823 +P 8.86122 5.85423 0.06328 0.012364 0.046823 0.038577 +P 5.85423 0.06328 8.86122 0.046823 0.038577 0.012364 +P 5.85423 8.86122 0.06328 0.046823 0.012364 0.038577 +P 8.75892 5.84498 5.84498 -0.003682 -0.021873 -0.021873 +P 5.84498 8.75892 5.84498 -0.021873 -0.003682 -0.021873 +P 5.84498 5.84498 8.75892 -0.021873 -0.021873 -0.003682 +P 2.90461 8.791 8.791 -0.054162 -0.027694 -0.027694 +P 8.791 2.90461 8.791 -0.027694 -0.054162 -0.027694 +P 8.791 8.791 2.90461 -0.027694 -0.027694 -0.054162 +P 2.88912 11.70438 11.70438 0.298713 0.081476 0.081476 +P 11.70438 2.88912 11.70438 0.081476 0.298713 0.081476 +P 11.70438 11.70438 2.88912 0.081476 0.081476 0.298713 +P 2.91049 11.70011 5.8791 0.13946 0.010054 0.048886 +P 11.70011 2.91049 5.8791 0.010054 0.13946 0.048886 +P 2.91049 5.8791 11.70011 0.13946 0.048886 0.010054 +P 11.70011 5.8791 2.91049 0.010054 0.048886 0.13946 +P 5.8791 2.91049 11.70011 0.048886 0.13946 0.010054 +P 5.8791 11.70011 2.91049 0.048886 0.010054 0.13946 +P 2.93173 5.86153 5.86153 0.032965 -0.028492 -0.028492 +P 5.86153 2.93173 5.86153 -0.028492 0.032965 -0.028492 +P 5.86153 5.86153 2.93173 -0.028492 -0.028492 0.032965 +P 2.89099 2.89099 8.8043 0.042942 0.042942 0.139617 +P 2.89099 8.8043 2.89099 0.042942 0.139617 0.042942 +P 8.8043 2.89099 2.89099 0.139617 0.042942 0.042942 +P 2.92388 2.92388 2.92388 0.084684 0.084684 0.084684 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84285271 stress="-11.01022 -0.56463 -0.56463 -0.56463 -11.01022 -0.56463 -0.56463 -0.56463 -11.01022" pbc="T T T" +In 10.6024 7.01978 7.01978 0.003056 -0.004522 -0.004522 +In 7.01978 10.6024 7.01978 -0.004522 0.003056 -0.004522 +In 7.01978 7.01978 10.6024 -0.004522 -0.004522 0.003056 +In 1.40812 10.3817 7.44953 -0.003697 -0.00048 -0.006147 +In 1.40812 7.44953 10.3817 -0.003697 -0.006147 -0.00048 +In 10.3817 1.40812 7.44953 -0.00048 -0.003697 -0.006147 +In 10.3817 7.44953 1.40812 -0.00048 -0.006147 -0.003697 +In 7.44953 1.40812 10.3817 -0.006147 -0.003697 -0.00048 +In 7.44953 10.3817 1.40812 -0.006147 -0.00048 -0.003697 +In 10.24325 10.24325 4.34684 -0.001284 -0.001284 -0.005452 +In 10.24325 4.34684 10.24325 -0.001284 -0.005452 -0.001284 +In 4.34684 10.24325 10.24325 -0.005452 -0.001284 -0.001284 +In 7.35403 7.35403 4.34308 0.001115 0.001115 -0.003371 +In 7.35403 4.34308 7.35403 0.001115 -0.003371 0.001115 +In 4.34308 7.35403 7.35403 -0.003371 0.001115 0.001115 +In 1.36253 1.36253 10.19632 -0.001833 -0.001833 0.002947 +In 1.36253 10.19632 1.36253 -0.001833 0.002947 -0.001833 +In 10.19632 1.36253 1.36253 0.002947 -0.001833 -0.001833 +In 1.49102 7.32413 4.36663 0.003419 -0.001776 0.00909 +In 1.49102 4.36663 7.32413 0.003419 0.00909 -0.001776 +In 7.32413 1.49102 4.36663 -0.001776 0.003419 0.00909 +In 4.36663 1.49102 7.32413 0.00909 0.003419 -0.001776 +In 7.32413 4.36663 1.49102 -0.001776 0.00909 0.003419 +In 4.36663 7.32413 1.49102 0.00909 -0.001776 0.003419 +In 10.27065 4.35673 4.35673 -0.000353 0.00617 0.00617 +In 4.35673 10.27065 4.35673 0.00617 -0.000353 0.00617 +In 4.35673 4.35673 10.27065 0.00617 0.00617 -0.000353 +In 1.46096 1.46096 4.38975 0.001266 0.001266 0.000715 +In 1.46096 4.38975 1.46096 0.001266 0.000715 0.001266 +In 4.38975 1.46096 1.46096 0.000715 0.001266 0.001266 +In 4.38818 4.38818 4.38818 0.010642 0.010642 0.010642 +P 11.50608 11.50608 9.00109 -0.005441 -0.005441 -0.007663 +P 11.50608 9.00109 11.50608 -0.005441 -0.007663 -0.005441 +P 9.00109 11.50608 11.50608 -0.007663 -0.005441 -0.005441 +P 0.0635 8.86003 5.8489 -0.001632 -0.001097 -0.002662 +P 0.0635 5.8489 8.86003 -0.001632 -0.002662 -0.001097 +P 8.86003 0.0635 5.8489 -0.001097 -0.001632 -0.002662 +P 8.86003 5.8489 0.0635 -0.001097 -0.002662 -0.001632 +P 5.8489 0.0635 8.86003 -0.002662 -0.001632 -0.001097 +P 5.8489 8.86003 0.0635 -0.002662 -0.001097 -0.001632 +P 8.75981 5.83575 5.83575 0.003093 0.000939 0.000939 +P 5.83575 8.75981 5.83575 0.000939 0.003093 0.000939 +P 5.83575 5.83575 8.75981 0.000939 0.000939 0.003093 +P 2.88611 8.79652 8.79652 0.000669 -0.006307 -0.006307 +P 8.79652 2.88611 8.79652 -0.006307 0.000669 -0.006307 +P 8.79652 8.79652 2.88611 -0.006307 -0.006307 0.000669 +P 2.91133 0.00836 0.00836 -0.003559 -0.001076 -0.001076 +P 0.00836 2.91133 0.00836 -0.001076 -0.003559 -0.001076 +P 0.00836 0.00836 2.91133 -0.001076 -0.001076 -0.003559 +P 2.92025 7.0e-5 5.87225 0.001712 -0.000171 -0.001095 +P 7.0e-5 2.92025 5.87225 -0.000171 0.001712 -0.001095 +P 2.92025 5.87225 7.0e-5 0.001712 -0.001095 -0.000171 +P 7.0e-5 5.87225 2.92025 -0.000171 -0.001095 0.001712 +P 5.87225 2.92025 7.0e-5 -0.001095 0.001712 -0.000171 +P 5.87225 7.0e-5 2.92025 -0.001095 -0.000171 0.001712 +P 2.93662 5.86271 5.86271 0.007567 0.0002 0.0002 +P 5.86271 2.93662 5.86271 0.0002 0.007567 0.0002 +P 5.86271 5.86271 2.93662 0.0002 0.0002 0.007567 +P 2.89476 2.89476 8.81872 0.007846 0.007846 -0.005518 +P 2.89476 8.81872 2.89476 0.007846 -0.005518 0.007846 +P 8.81872 2.89476 2.89476 -0.005518 0.007846 0.007846 +P 2.92733 2.92733 2.92733 0.012147 0.012147 0.012147 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84300491 stress="-10.98116 -0.61451 -0.61451 -0.61451 -10.98116 -0.61451 -0.61451 -0.61451 -10.98116" pbc="T T T" +In 10.60341 7.01902 7.01902 -0.006554 -0.00728 -0.00728 +In 7.01902 10.60341 7.01902 -0.00728 -0.006554 -0.00728 +In 7.01902 7.01902 10.60341 -0.00728 -0.00728 -0.006554 +In 1.40817 10.38167 7.44832 -0.003826 0.001459 -0.00201 +In 1.40817 7.44832 10.38167 -0.003826 -0.00201 0.001459 +In 10.38167 1.40817 7.44832 0.001459 -0.003826 -0.00201 +In 10.38167 7.44832 1.40817 0.001459 -0.00201 -0.003826 +In 7.44832 1.40817 10.38167 -0.00201 -0.003826 0.001459 +In 7.44832 10.38167 1.40817 -0.00201 0.001459 -0.003826 +In 10.24287 10.24287 4.34629 0.00045 0.00045 -0.00548 +In 10.24287 4.34629 10.24287 0.00045 -0.00548 0.00045 +In 4.34629 10.24287 10.24287 -0.00548 0.00045 0.00045 +In 7.35426 7.35426 4.34284 0.000556 0.000556 -0.00439 +In 7.35426 4.34284 7.35426 0.000556 -0.00439 0.000556 +In 4.34284 7.35426 7.35426 -0.00439 0.000556 0.000556 +In 1.3632 1.3632 10.19596 -0.006073 -0.006073 0.000292 +In 1.3632 10.19596 1.3632 -0.006073 0.000292 -0.006073 +In 10.19596 1.3632 1.3632 0.000292 -0.006073 -0.006073 +In 1.49172 7.324 4.36691 0.001163 -0.003405 0.008475 +In 1.49172 4.36691 7.324 0.001163 0.008475 -0.003405 +In 7.324 1.49172 4.36691 -0.003405 0.001163 0.008475 +In 4.36691 1.49172 7.324 0.008475 0.001163 -0.003405 +In 7.324 4.36691 1.49172 -0.003405 0.008475 0.001163 +In 4.36691 7.324 1.49172 0.008475 -0.003405 0.001163 +In 10.27093 4.35696 4.35696 -0.004842 0.003978 0.003978 +In 4.35696 10.27093 4.35696 0.003978 -0.004842 0.003978 +In 4.35696 4.35696 10.27093 0.003978 0.003978 -0.004842 +In 1.46109 1.46109 4.39003 0.003747 0.003747 -0.001958 +In 1.46109 4.39003 1.46109 0.003747 -0.001958 0.003747 +In 4.39003 1.46109 1.46109 -0.001958 0.003747 0.003747 +In 4.3897 4.3897 4.3897 0.001371 0.001371 0.001371 +P 11.50636 11.50636 9.00007 -0.002624 -0.002624 -0.006132 +P 11.50636 9.00007 11.50636 -0.002624 -0.006132 -0.002624 +P 9.00007 11.50636 11.50636 -0.006132 -0.002624 -0.002624 +P 0.06397 8.85954 5.8484 -0.005918 0.002776 -0.005022 +P 0.06397 5.8484 8.85954 -0.005918 -0.005022 0.002776 +P 8.85954 0.06397 5.8484 0.002776 -0.005918 -0.005022 +P 8.85954 5.8484 0.06397 0.002776 -0.005022 -0.005918 +P 5.8484 0.06397 8.85954 -0.005022 -0.005918 0.002776 +P 5.8484 8.85954 0.06397 -0.005022 0.002776 -0.005918 +P 8.75895 5.83506 5.83506 0.013727 0.007749 0.007749 +P 5.83506 8.75895 5.83506 0.007749 0.013727 0.007749 +P 5.83506 5.83506 8.75895 0.007749 0.007749 0.013727 +P 2.88508 8.79618 8.79618 0.003911 -0.004816 -0.004816 +P 8.79618 2.88508 8.79618 -0.004816 0.003911 -0.004816 +P 8.79618 8.79618 2.88508 -0.004816 -0.004816 0.003911 +P 2.91109 0.00858 0.00858 0.000336 -0.002672 -0.002672 +P 0.00858 2.91109 0.00858 -0.002672 0.000336 -0.002672 +P 0.00858 0.00858 2.91109 -0.002672 -0.002672 0.000336 +P 2.92118 0.00026 5.87228 -0.003718 0.001254 -0.001325 +P 0.00026 2.92118 5.87228 0.001254 -0.003718 -0.001325 +P 2.92118 5.87228 0.00026 -0.003718 -0.001325 0.001254 +P 0.00026 5.87228 2.92118 0.001254 -0.001325 -0.003718 +P 5.87228 2.92118 0.00026 -0.001325 -0.003718 0.001254 +P 5.87228 0.00026 2.92118 -0.001325 0.001254 -0.003718 +P 2.93706 5.86265 5.86265 0.005728 0.004594 0.004594 +P 5.86265 2.93706 5.86265 0.004594 0.005728 0.004594 +P 5.86265 5.86265 2.93706 0.004594 0.004594 0.005728 +P 2.89528 2.89528 8.81781 0.007422 0.007422 0.003346 +P 2.89528 8.81781 2.89528 0.007422 0.003346 0.007422 +P 8.81781 2.89528 2.89528 0.003346 0.007422 0.007422 +P 2.92835 2.92835 2.92835 0.010778 0.010778 0.010778 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84325987 stress="-10.95115 -0.5985 -0.5985 -0.5985 -10.95115 -0.5985 -0.5985 -0.5985 -10.95115" pbc="T T T" +In 10.60341 7.01782 7.01782 0.005157 0.002178 0.002178 +In 7.01782 10.60341 7.01782 0.002178 0.005157 0.002178 +In 7.01782 7.01782 10.60341 0.002178 0.002178 0.005157 +In 1.40783 10.38179 7.44736 -6.8e-5 -0.002115 -0.001229 +In 1.40783 7.44736 10.38179 -6.8e-5 -0.001229 -0.002115 +In 10.38179 1.40783 7.44736 -0.002115 -6.8e-5 -0.001229 +In 10.38179 7.44736 1.40783 -0.002115 -0.001229 -6.8e-5 +In 7.44736 1.40783 10.38179 -0.001229 -6.8e-5 -0.002115 +In 7.44736 10.38179 1.40783 -0.001229 -0.002115 -6.8e-5 +In 10.24267 10.24267 4.3454 -0.001914 -0.001914 -0.005869 +In 10.24267 4.3454 10.24267 -0.001914 -0.005869 -0.001914 +In 4.3454 10.24267 10.24267 -0.005869 -0.001914 -0.001914 +In 7.35446 7.35446 4.34226 0.001092 0.001092 0.007541 +In 7.35446 4.34226 7.35446 0.001092 0.007541 0.001092 +In 4.34226 7.35446 7.35446 0.007541 0.001092 0.001092 +In 1.36303 1.36303 10.19577 -0.002548 -0.002548 -0.004691 +In 1.36303 10.19577 1.36303 -0.002548 -0.004691 -0.002548 +In 10.19577 1.36303 1.36303 -0.004691 -0.002548 -0.002548 +In 1.49228 7.32358 4.36792 -0.00017 0.000524 -0.000163 +In 1.49228 4.36792 7.32358 -0.00017 -0.000163 0.000524 +In 7.32358 1.49228 4.36792 0.000524 -0.00017 -0.000163 +In 4.36792 1.49228 7.32358 -0.000163 -0.00017 0.000524 +In 7.32358 4.36792 1.49228 0.000524 -0.000163 -0.00017 +In 4.36792 7.32358 1.49228 -0.000163 0.000524 -0.00017 +In 10.27063 4.35749 4.35749 0.000866 0.00169 0.00169 +In 4.35749 10.27063 4.35749 0.00169 0.000866 0.00169 +In 4.35749 4.35749 10.27063 0.00169 0.00169 0.000866 +In 1.46155 1.46155 4.39002 0.003152 0.003152 -0.004733 +In 1.46155 4.39002 1.46155 0.003152 -0.004733 0.003152 +In 4.39002 1.46155 1.46155 -0.004733 0.003152 0.003152 +In 4.39081 4.39081 4.39081 0.0012 0.0012 0.0012 +P 11.50628 11.50628 8.99881 -0.001444 -0.001444 -0.000189 +P 11.50628 8.99881 11.50628 -0.001444 -0.000189 -0.001444 +P 8.99881 11.50628 11.50628 -0.000189 -0.001444 -0.001444 +P 0.06369 8.8595 5.84759 -0.006864 -0.000711 -0.000647 +P 0.06369 5.84759 8.8595 -0.006864 -0.000647 -0.000711 +P 8.8595 0.06369 5.84759 -0.000711 -0.006864 -0.000647 +P 8.8595 5.84759 0.06369 -0.000711 -0.000647 -0.006864 +P 5.84759 0.06369 8.8595 -0.000647 -0.006864 -0.000711 +P 5.84759 8.8595 0.06369 -0.000647 -0.000711 -0.006864 +P 8.75975 5.83537 5.83537 -0.004645 0.003784 0.003784 +P 5.83537 8.75975 5.83537 0.003784 -0.004645 0.003784 +P 5.83537 5.83537 8.75975 0.003784 0.003784 -0.004645 +P 2.88482 8.7955 8.7955 -0.004499 0.001825 0.001825 +P 8.7955 2.88482 8.7955 0.001825 -0.004499 0.001825 +P 8.7955 8.7955 2.88482 0.001825 0.001825 -0.004499 +P 2.91097 0.00845 0.00845 -0.00017 0.001153 0.001153 +P 0.00845 2.91097 0.00845 0.001153 -0.00017 0.001153 +P 0.00845 0.00845 2.91097 0.001153 0.001153 -0.00017 +P 2.9214 0.00051 5.87216 -0.001228 0.002574 -0.000518 +P 0.00051 2.9214 5.87216 0.002574 -0.001228 -0.000518 +P 2.9214 5.87216 0.00051 -0.001228 -0.000518 0.002574 +P 0.00051 5.87216 2.9214 0.002574 -0.000518 -0.001228 +P 5.87216 2.9214 0.00051 -0.000518 -0.001228 0.002574 +P 5.87216 0.00051 2.9214 -0.000518 0.002574 -0.001228 +P 2.93789 5.86306 5.86306 0.003753 0.003256 0.003256 +P 5.86306 2.93789 5.86306 0.003256 0.003753 0.003256 +P 5.86306 5.86306 2.93789 0.003256 0.003256 0.003753 +P 2.89634 2.89634 8.81756 -0.000434 -0.000434 0.002348 +P 2.89634 8.81756 2.89634 -0.000434 0.002348 -0.000434 +P 8.81756 2.89634 2.89634 0.002348 -0.000434 -0.000434 +P 2.93006 2.93006 2.93006 0.001582 0.001582 0.001582 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84326377 stress="-10.94636 -0.59751 -0.59751 -0.59751 -10.94636 -0.59751 -0.59751 -0.59751 -10.94636" pbc="T T T" +In 10.60341 7.01769 7.01769 0.006383 0.002733 0.002733 +In 7.01769 10.60341 7.01769 0.002733 0.006383 0.002733 +In 7.01769 7.01769 10.60341 0.002733 0.002733 0.006383 +In 1.40779 10.3818 7.44726 0.000182 -0.002429 -0.001485 +In 1.40779 7.44726 10.3818 0.000182 -0.001485 -0.002429 +In 10.3818 1.40779 7.44726 -0.002429 0.000182 -0.001485 +In 10.3818 7.44726 1.40779 -0.002429 -0.001485 0.000182 +In 7.44726 1.40779 10.3818 -0.001485 0.000182 -0.002429 +In 7.44726 10.3818 1.40779 -0.001485 -0.002429 0.000182 +In 10.24264 10.24264 4.34531 -0.002229 -0.002229 -0.006294 +In 10.24264 4.34531 10.24264 -0.002229 -0.006294 -0.002229 +In 4.34531 10.24264 10.24264 -0.006294 -0.002229 -0.002229 +In 7.35448 7.35448 4.3422 0.001305 0.001305 0.008287 +In 7.35448 4.3422 7.35448 0.001305 0.008287 0.001305 +In 4.3422 7.35448 7.35448 0.008287 0.001305 0.001305 +In 1.36301 1.36301 10.19574 -0.002322 -0.002322 -0.005277 +In 1.36301 10.19574 1.36301 -0.002322 -0.005277 -0.002322 +In 10.19574 1.36301 1.36301 -0.005277 -0.002322 -0.002322 +In 1.49234 7.32354 4.36803 -0.000114 0.000807 -0.000682 +In 1.49234 4.36803 7.32354 -0.000114 -0.000682 0.000807 +In 7.32354 1.49234 4.36803 0.000807 -0.000114 -0.000682 +In 4.36803 1.49234 7.32354 -0.000682 -0.000114 0.000807 +In 7.32354 4.36803 1.49234 0.000807 -0.000682 -0.000114 +In 4.36803 7.32354 1.49234 -0.000682 0.000807 -0.000114 +In 10.2706 4.35755 4.35755 0.001216 0.001799 0.001799 +In 4.35755 10.2706 4.35755 0.001799 0.001216 0.001799 +In 4.35755 4.35755 10.2706 0.001799 0.001799 0.001216 +In 1.4616 1.4616 4.39002 0.003348 0.003348 -0.005011 +In 1.4616 4.39002 1.4616 0.003348 -0.005011 0.003348 +In 4.39002 1.4616 1.4616 -0.005011 0.003348 0.003348 +In 4.39092 4.39092 4.39092 0.00177 0.00177 0.00177 +P 11.50627 11.50627 8.99868 -0.001311 -0.001311 0.000397 +P 11.50627 8.99868 11.50627 -0.001311 0.000397 -0.001311 +P 8.99868 11.50627 11.50627 0.000397 -0.001311 -0.001311 +P 0.06366 8.8595 5.84751 -0.006903 -0.001082 -0.00022 +P 0.06366 5.84751 8.8595 -0.006903 -0.00022 -0.001082 +P 8.8595 0.06366 5.84751 -0.001082 -0.006903 -0.00022 +P 8.8595 5.84751 0.06366 -0.001082 -0.00022 -0.006903 +P 5.84751 0.06366 8.8595 -0.00022 -0.006903 -0.001082 +P 5.84751 8.8595 0.06366 -0.00022 -0.001082 -0.006903 +P 8.75983 5.83541 5.83541 -0.006392 0.003381 0.003381 +P 5.83541 8.75983 5.83541 0.003381 -0.006392 0.003381 +P 5.83541 5.83541 8.75983 0.003381 0.003381 -0.006392 +P 2.88479 8.79542 8.79542 -0.005293 0.002479 0.002479 +P 8.79542 2.88479 8.79542 0.002479 -0.005293 0.002479 +P 8.79542 8.79542 2.88479 0.002479 0.002479 -0.005293 +P 2.91096 0.00844 0.00844 -0.000248 0.001503 0.001503 +P 0.00844 2.91096 0.00844 0.001503 -0.000248 0.001503 +P 0.00844 0.00844 2.91096 0.001503 0.001503 -0.000248 +P 2.92142 0.00053 5.87215 -0.000971 0.002711 -0.000451 +P 0.00053 2.92142 5.87215 0.002711 -0.000971 -0.000451 +P 2.92142 5.87215 0.00053 -0.000971 -0.000451 0.002711 +P 0.00053 5.87215 2.92142 0.002711 -0.000451 -0.000971 +P 5.87215 2.92142 0.00053 -0.000451 -0.000971 0.002711 +P 5.87215 0.00053 2.92142 -0.000451 0.002711 -0.000971 +P 2.93798 5.8631 5.8631 0.00356 0.003158 0.003158 +P 5.8631 2.93798 5.8631 0.003158 0.00356 0.003158 +P 5.8631 5.8631 2.93798 0.003158 0.003158 0.00356 +P 2.89645 2.89645 8.81754 -0.001179 -0.001179 0.002223 +P 2.89645 8.81754 2.89645 -0.001179 0.002223 -0.001179 +P 8.81754 2.89645 2.89645 0.002223 -0.001179 -0.001179 +P 2.93023 2.93023 2.93023 0.000622 0.000622 0.000622 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84338981 stress="-10.94282 -0.59399 -0.59399 -0.59399 -10.94282 -0.59399 -0.59399 -0.59399 -10.94282" pbc="T T T" +In 10.60404 7.01753 7.01753 0.000699 0.002542 0.002542 +In 7.01753 10.60404 7.01753 0.002542 0.000699 0.002542 +In 7.01753 7.01753 10.60404 0.002542 0.002542 0.000699 +In 1.40769 10.3816 7.44675 -0.001466 -0.001124 -0.002146 +In 1.40769 7.44675 10.3816 -0.001466 -0.002146 -0.001124 +In 10.3816 1.40769 7.44675 -0.001124 -0.001466 -0.002146 +In 10.3816 7.44675 1.40769 -0.001124 -0.002146 -0.001466 +In 7.44675 1.40769 10.3816 -0.002146 -0.001466 -0.001124 +In 7.44675 10.3816 1.40769 -0.002146 -0.001124 -0.001466 +In 10.24235 10.24235 4.34435 2.0e-6 2.0e-6 -0.004353 +In 10.24235 4.34435 10.24235 2.0e-6 -0.004353 2.0e-6 +In 4.34435 10.24235 10.24235 -0.004353 2.0e-6 2.0e-6 +In 7.35469 7.35469 4.34282 0.004072 0.004072 0.00468 +In 7.35469 4.34282 7.35469 0.004072 0.00468 0.004072 +In 4.34282 7.35469 7.35469 0.00468 0.004072 0.004072 +In 1.36271 1.36271 10.19514 -0.00015 -0.00015 -0.002649 +In 1.36271 10.19514 1.36271 -0.00015 -0.002649 -0.00015 +In 10.19514 1.36271 1.36271 -0.002649 -0.00015 -0.00015 +In 1.49253 7.32347 4.36833 0.000298 0.002251 -0.002096 +In 1.49253 4.36833 7.32347 0.000298 -0.002096 0.002251 +In 7.32347 1.49253 4.36833 0.002251 0.000298 -0.002096 +In 4.36833 1.49253 7.32347 -0.002096 0.000298 0.002251 +In 7.32347 4.36833 1.49253 0.002251 -0.002096 0.000298 +In 4.36833 7.32347 1.49253 -0.002096 0.002251 0.000298 +In 10.27062 4.35793 4.35793 0.001262 0.001468 0.001468 +In 4.35793 10.27062 4.35793 0.001468 0.001262 0.001468 +In 4.35793 4.35793 10.27062 0.001468 0.001468 0.001262 +In 1.4621 1.4621 4.38951 0.000176 0.000176 -0.002916 +In 1.4621 4.38951 1.4621 0.000176 -0.002916 0.000176 +In 4.38951 1.4621 1.4621 -0.002916 0.000176 0.000176 +In 4.3915 4.3915 4.3915 0.002135 0.002135 0.002135 +P 11.50611 11.50611 8.99826 -0.001794 -0.001794 -0.000594 +P 11.50611 8.99826 11.50611 -0.001794 -0.000594 -0.001794 +P 8.99826 11.50611 11.50611 -0.000594 -0.001794 -0.001794 +P 0.06286 8.85938 5.84719 -0.002024 0.00114 -0.001319 +P 0.06286 5.84719 8.85938 -0.002024 -0.001319 0.00114 +P 8.85938 0.06286 5.84719 0.00114 -0.002024 -0.001319 +P 8.85938 5.84719 0.06286 0.00114 -0.001319 -0.002024 +P 5.84719 0.06286 8.85938 -0.001319 -0.002024 0.00114 +P 5.84719 8.85938 0.06286 -0.001319 0.00114 -0.002024 +P 8.75948 5.83586 5.83586 -3.5e-5 0.002177 0.002177 +P 5.83586 8.75948 5.83586 0.002177 -3.5e-5 0.002177 +P 5.83586 5.83586 8.75948 0.002177 0.002177 -3.5e-5 +P 2.88416 8.79542 8.79542 -0.003421 -0.001734 -0.001734 +P 8.79542 2.88416 8.79542 -0.001734 -0.003421 -0.001734 +P 8.79542 8.79542 2.88416 -0.001734 -0.001734 -0.003421 +P 2.91089 0.00855 0.00855 -0.002187 0.001696 0.001696 +P 0.00855 2.91089 0.00855 0.001696 -0.002187 0.001696 +P 0.00855 0.00855 2.91089 0.001696 0.001696 -0.002187 +P 2.92141 0.0009 5.87206 0.000208 0.001499 -0.000404 +P 0.0009 2.92141 5.87206 0.001499 0.000208 -0.000404 +P 2.92141 5.87206 0.0009 0.000208 -0.000404 0.001499 +P 0.0009 5.87206 2.92141 0.001499 -0.000404 0.000208 +P 5.87206 2.92141 0.0009 -0.000404 0.000208 0.001499 +P 5.87206 0.0009 2.92141 -0.000404 0.001499 0.000208 +P 2.93864 5.86357 5.86357 -8.4e-5 0.001902 0.001902 +P 5.86357 2.93864 5.86357 0.001902 -8.4e-5 0.001902 +P 5.86357 5.86357 2.93864 0.001902 0.001902 -8.4e-5 +P 2.89672 2.89672 8.81767 -0.002164 -0.002164 0.001455 +P 2.89672 8.81767 2.89672 -0.002164 0.001455 -0.002164 +P 8.81767 2.89672 2.89672 0.001455 -0.002164 -0.002164 +P 2.93092 2.93092 2.93092 -1.0e-5 -1.0e-5 -1.0e-5 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84342064 stress="-10.93706 -0.59146 -0.59146 -0.59146 -10.93706 -0.59146 -0.59146 -0.59146 -10.93706" pbc="T T T" +In 10.60457 7.01739 7.01739 -0.003992 0.002243 0.002243 +In 7.01739 10.60457 7.01739 0.002243 -0.003992 0.002243 +In 7.01739 7.01739 10.60457 0.002243 0.002243 -0.003992 +In 1.4076 10.38144 7.44634 -0.002866 1.3e-5 -0.002774 +In 1.4076 7.44634 10.38144 -0.002866 -0.002774 1.3e-5 +In 10.38144 1.4076 7.44634 1.3e-5 -0.002866 -0.002774 +In 10.38144 7.44634 1.4076 1.3e-5 -0.002774 -0.002866 +In 7.44634 1.4076 10.38144 -0.002774 -0.002866 1.3e-5 +In 7.44634 10.38144 1.4076 -0.002774 1.3e-5 -0.002866 +In 10.2421 10.2421 4.34357 0.00187 0.00187 -0.00279 +In 10.2421 4.34357 10.2421 0.00187 -0.00279 0.00187 +In 4.34357 10.2421 10.2421 -0.00279 0.00187 0.00187 +In 7.35486 7.35486 4.34333 0.006383 0.006383 0.001496 +In 7.35486 4.34333 7.35486 0.006383 0.001496 0.006383 +In 4.34333 7.35486 7.35486 0.001496 0.006383 0.006383 +In 1.36247 1.36247 10.19465 0.001645 0.001645 -0.000419 +In 1.36247 10.19465 1.36247 0.001645 -0.000419 0.001645 +In 10.19465 1.36247 1.36247 -0.000419 0.001645 0.001645 +In 1.49269 7.32341 4.36858 0.00069 0.003428 -0.003174 +In 1.49269 4.36858 7.32341 0.00069 -0.003174 0.003428 +In 7.32341 1.49269 4.36858 0.003428 0.00069 -0.003174 +In 4.36858 1.49269 7.32341 -0.003174 0.00069 0.003428 +In 7.32341 4.36858 1.49269 0.003428 -0.003174 0.00069 +In 4.36858 7.32341 1.49269 -0.003174 0.003428 0.00069 +In 10.27063 4.35824 4.35824 0.00124 0.001217 0.001217 +In 4.35824 10.27063 4.35824 0.001217 0.00124 0.001217 +In 4.35824 4.35824 10.27063 0.001217 0.001217 0.00124 +In 1.46251 1.46251 4.38909 -0.002426 -0.002426 -0.001117 +In 1.46251 4.38909 1.46251 -0.002426 -0.001117 -0.002426 +In 4.38909 1.46251 1.46251 -0.001117 -0.002426 -0.002426 +In 4.39198 4.39198 4.39198 0.002489 0.002489 0.002489 +P 11.50598 11.50598 8.99792 -0.002179 -0.002179 -0.001397 +P 11.50598 8.99792 11.50598 -0.002179 -0.001397 -0.002179 +P 8.99792 11.50598 11.50598 -0.001397 -0.002179 -0.002179 +P 0.06221 8.85928 5.84693 0.002056 0.002911 -0.002198 +P 0.06221 5.84693 8.85928 0.002056 -0.002198 0.002911 +P 8.85928 0.06221 5.84693 0.002911 0.002056 -0.002198 +P 8.85928 5.84693 0.06221 0.002911 -0.002198 0.002056 +P 5.84693 0.06221 8.85928 -0.002198 0.002056 0.002911 +P 5.84693 8.85928 0.06221 -0.002198 0.002911 0.002056 +P 8.7592 5.83624 5.83624 0.005267 0.001185 0.001185 +P 5.83624 8.7592 5.83624 0.001185 0.005267 0.001185 +P 5.83624 5.83624 8.7592 0.001185 0.001185 0.005267 +P 2.88364 8.79542 8.79542 -0.00179 -0.005198 -0.005198 +P 8.79542 2.88364 8.79542 -0.005198 -0.00179 -0.005198 +P 8.79542 8.79542 2.88364 -0.005198 -0.005198 -0.00179 +P 2.91084 0.00863 0.00863 -0.003808 0.001804 0.001804 +P 0.00863 2.91084 0.00863 0.001804 -0.003808 0.001804 +P 0.00863 0.00863 2.91084 0.001804 0.001804 -0.003808 +P 2.9214 0.00119 5.87199 0.001205 0.000488 -0.000382 +P 0.00119 2.9214 5.87199 0.000488 0.001205 -0.000382 +P 2.9214 5.87199 0.00119 0.001205 -0.000382 0.000488 +P 0.00119 5.87199 2.9214 0.000488 -0.000382 0.001205 +P 5.87199 2.9214 0.00119 -0.000382 0.001205 0.000488 +P 5.87199 0.00119 2.9214 -0.000382 0.000488 0.001205 +P 2.93919 5.86396 5.86396 -0.00309 0.000865 0.000865 +P 5.86396 2.93919 5.86396 0.000865 -0.00309 0.000865 +P 5.86396 5.86396 2.93919 0.000865 0.000865 -0.00309 +P 2.89694 2.89694 8.81778 -0.002951 -0.002951 0.000787 +P 2.89694 8.81778 2.89694 -0.002951 0.000787 -0.002951 +P 8.81778 2.89694 2.89694 0.000787 -0.002951 -0.002951 +P 2.93149 2.93149 2.93149 -0.000587 -0.000587 -0.000587 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84351252 stress="-10.94469 -0.60808 -0.60808 -0.60808 -10.94469 -0.60808 -0.60808 -0.60808 -10.94469" pbc="T T T" +In 10.60469 7.01749 7.01749 -0.000397 0.004123 0.004123 +In 7.01749 10.60469 7.01749 0.004123 -0.000397 0.004123 +In 7.01749 7.01749 10.60469 0.004123 0.004123 -0.000397 +In 1.4072 10.38127 7.4456 -0.001396 0.001382 -0.002709 +In 1.4072 7.4456 10.38127 -0.001396 -0.002709 0.001382 +In 10.38127 1.4072 7.4456 0.001382 -0.001396 -0.002709 +In 10.38127 7.4456 1.4072 0.001382 -0.002709 -0.001396 +In 7.4456 1.4072 10.38127 -0.002709 -0.001396 0.001382 +In 7.4456 10.38127 1.4072 -0.002709 0.001382 -0.001396 +In 10.24205 10.24205 4.34244 0.000951 0.000951 -0.003947 +In 10.24205 4.34244 10.24205 0.000951 -0.003947 0.000951 +In 4.34244 10.24205 10.24205 -0.003947 0.000951 0.000951 +In 7.35573 7.35573 4.34402 0.000484 0.000484 -0.000203 +In 7.35573 4.34402 7.35573 0.000484 -0.000203 0.000484 +In 4.34402 7.35573 7.35573 -0.000203 0.000484 0.000484 +In 1.3624 1.3624 10.19408 -0.001118 -0.001118 0.00112 +In 1.3624 10.19408 1.3624 -0.001118 0.00112 -0.001118 +In 10.19408 1.3624 1.3624 0.00112 -0.001118 -0.001118 +In 1.49293 7.32372 4.36849 0.000128 0.001389 -0.001173 +In 1.49293 4.36849 7.32372 0.000128 -0.001173 0.001389 +In 7.32372 1.49293 4.36849 0.001389 0.000128 -0.001173 +In 4.36849 1.49293 7.32372 -0.001173 0.000128 0.001389 +In 7.32372 4.36849 1.49293 0.001389 -0.001173 0.000128 +In 4.36849 7.32372 1.49293 -0.001173 0.001389 0.000128 +In 10.27077 4.35869 4.35869 0.000645 -0.001238 -0.001238 +In 4.35869 10.27077 4.35869 -0.001238 0.000645 -0.001238 +In 4.35869 4.35869 10.27077 -0.001238 -0.001238 0.000645 +In 1.46268 1.46268 4.38854 -0.002018 -0.002018 0.001326 +In 1.46268 4.38854 1.46268 -0.002018 0.001326 -0.002018 +In 4.38854 1.46268 1.46268 0.001326 -0.002018 -0.002018 +In 4.39275 4.39275 4.39275 0.001177 0.001177 0.001177 +P 11.50561 11.50561 8.9974 -0.000105 -0.000105 0.000292 +P 11.50561 8.9974 11.50561 -0.000105 0.000292 -0.000105 +P 8.9974 11.50561 11.50561 0.000292 -0.000105 -0.000105 +P 0.06175 8.85949 5.84641 0.002515 0.000431 -0.002454 +P 0.06175 5.84641 8.85949 0.002515 -0.002454 0.000431 +P 8.85949 0.06175 5.84641 0.000431 0.002515 -0.002454 +P 8.85949 5.84641 0.06175 0.000431 -0.002454 0.002515 +P 5.84641 0.06175 8.85949 -0.002454 0.002515 0.000431 +P 5.84641 8.85949 0.06175 -0.002454 0.000431 0.002515 +P 8.75947 5.83676 5.83676 0.003818 -0.000867 -0.000867 +P 5.83676 8.75947 5.83676 -0.000867 0.003818 -0.000867 +P 5.83676 5.83676 8.75947 -0.000867 -0.000867 0.003818 +P 2.88291 8.79485 8.79485 -0.003013 0.000457 0.000457 +P 8.79485 2.88291 8.79485 0.000457 -0.003013 0.000457 +P 8.79485 8.79485 2.88291 0.000457 0.000457 -0.003013 +P 2.91036 0.00892 0.00892 -0.004176 -0.00044 -0.00044 +P 0.00892 2.91036 0.00892 -0.00044 -0.004176 -0.00044 +P 0.00892 0.00892 2.91036 -0.00044 -0.00044 -0.004176 +P 2.92151 0.00156 5.87187 8.2e-5 -0.000662 0.000477 +P 0.00156 2.92151 5.87187 -0.000662 8.2e-5 0.000477 +P 2.92151 5.87187 0.00156 8.2e-5 0.000477 -0.000662 +P 0.00156 5.87187 2.92151 -0.000662 0.000477 8.2e-5 +P 5.87187 2.92151 0.00156 0.000477 8.2e-5 -0.000662 +P 5.87187 0.00156 2.92151 0.000477 -0.000662 8.2e-5 +P 2.93943 5.86445 5.86445 -0.00193 0.002421 0.002421 +P 5.86445 2.93943 5.86445 0.002421 -0.00193 0.002421 +P 5.86445 5.86445 2.93943 0.002421 0.002421 -0.00193 +P 2.89685 2.89685 8.81798 0.000623 0.000623 0.002828 +P 2.89685 8.81798 2.89685 0.000623 0.002828 0.000623 +P 8.81798 2.89685 2.89685 0.002828 0.000623 0.000623 +P 2.93202 2.93202 2.93202 -0.000102 -0.000102 -0.000102 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84353063 stress="-10.94821 -0.61593 -0.61593 -0.61593 -10.94821 -0.61593 -0.61593 -0.61593 -10.94821" pbc="T T T" +In 10.60474 7.01754 7.01754 0.001442 0.005034 0.005034 +In 7.01754 10.60474 7.01754 0.005034 0.001442 0.005034 +In 7.01754 7.01754 10.60474 0.005034 0.005034 0.001442 +In 1.40699 10.38118 7.44523 -0.000563 0.00211 -0.002552 +In 1.40699 7.44523 10.38118 -0.000563 -0.002552 0.00211 +In 10.38118 1.40699 7.44523 0.00211 -0.000563 -0.002552 +In 10.38118 7.44523 1.40699 0.00211 -0.002552 -0.000563 +In 7.44523 1.40699 10.38118 -0.002552 -0.000563 0.00211 +In 7.44523 10.38118 1.40699 -0.002552 0.00211 -0.000563 +In 10.24202 10.24202 4.34187 0.000491 0.000491 -0.004346 +In 10.24202 4.34187 10.24202 0.000491 -0.004346 0.000491 +In 4.34187 10.24202 10.24202 -0.004346 0.000491 0.000491 +In 7.35617 7.35617 4.34437 -0.002642 -0.002642 -0.001164 +In 7.35617 4.34437 7.35617 -0.002642 -0.001164 -0.002642 +In 4.34437 7.35617 7.35617 -0.001164 -0.002642 -0.002642 +In 1.36236 1.36236 10.1938 -0.002512 -0.002512 0.002003 +In 1.36236 10.1938 1.36236 -0.002512 0.002003 -0.002512 +In 10.1938 1.36236 1.36236 0.002003 -0.002512 -0.002512 +In 1.49305 7.32388 4.36845 -0.000201 0.00025 -0.000106 +In 1.49305 4.36845 7.32388 -0.000201 -0.000106 0.00025 +In 7.32388 1.49305 4.36845 0.00025 -0.000201 -0.000106 +In 4.36845 1.49305 7.32388 -0.000106 -0.000201 0.00025 +In 7.32388 4.36845 1.49305 0.00025 -0.000106 -0.000201 +In 4.36845 7.32388 1.49305 -0.000106 0.00025 -0.000201 +In 10.27084 4.35892 4.35892 0.000328 -0.002559 -0.002559 +In 4.35892 10.27084 4.35892 -0.002559 0.000328 -0.002559 +In 4.35892 4.35892 10.27084 -0.002559 -0.002559 0.000328 +In 1.46276 1.46276 4.38826 -0.00182 -0.00182 0.002656 +In 1.46276 4.38826 1.46276 -0.00182 0.002656 -0.00182 +In 4.38826 1.46276 1.46276 0.002656 -0.00182 -0.00182 +In 4.39314 4.39314 4.39314 0.000404 0.000404 0.000404 +P 11.50542 11.50542 8.99715 0.000943 0.000943 0.001134 +P 11.50542 8.99715 11.50542 0.000943 0.001134 0.000943 +P 8.99715 11.50542 11.50542 0.001134 0.000943 0.000943 +P 0.06152 8.85959 5.84616 0.002768 -0.000791 -0.002569 +P 0.06152 5.84616 8.85959 0.002768 -0.002569 -0.000791 +P 8.85959 0.06152 5.84616 -0.000791 0.002768 -0.002569 +P 8.85959 5.84616 0.06152 -0.000791 -0.002569 0.002768 +P 5.84616 0.06152 8.85959 -0.002569 0.002768 -0.000791 +P 5.84616 8.85959 0.06152 -0.002569 -0.000791 0.002768 +P 8.75961 5.83702 5.83702 0.003098 -0.001881 -0.001881 +P 5.83702 8.75961 5.83702 -0.001881 0.003098 -0.001881 +P 5.83702 5.83702 8.75961 -0.001881 -0.001881 0.003098 +P 2.88254 8.79456 8.79456 -0.003582 0.003303 0.003303 +P 8.79456 2.88254 8.79456 0.003303 -0.003582 0.003303 +P 8.79456 8.79456 2.88254 0.003303 0.003303 -0.003582 +P 2.91012 0.00907 0.00907 -0.004338 -0.001577 -0.001577 +P 0.00907 2.91012 0.00907 -0.001577 -0.004338 -0.001577 +P 0.00907 0.00907 2.91012 -0.001577 -0.001577 -0.004338 +P 2.92157 0.00174 5.87181 -0.000494 -0.00126 0.000921 +P 0.00174 2.92157 5.87181 -0.00126 -0.000494 0.000921 +P 2.92157 5.87181 0.00174 -0.000494 0.000921 -0.00126 +P 0.00174 5.87181 2.92157 -0.00126 0.000921 -0.000494 +P 5.87181 2.92157 0.00174 0.000921 -0.000494 -0.00126 +P 5.87181 0.00174 2.92157 0.000921 -0.00126 -0.000494 +P 2.93954 5.8647 5.8647 -0.001344 0.003179 0.003179 +P 5.8647 2.93954 5.8647 0.003179 -0.001344 0.003179 +P 5.8647 5.8647 2.93954 0.003179 0.003179 -0.001344 +P 2.89681 2.89681 8.81808 0.002412 0.002412 0.003837 +P 2.89681 8.81808 2.89681 0.002412 0.003837 0.002412 +P 8.81808 2.89681 2.89681 0.003837 0.002412 0.002412 +P 2.93229 2.93229 2.93229 0.000106 0.000106 0.000106 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84360041 stress="-10.95597 -0.60838 -0.60838 -0.60838 -10.95597 -0.60838 -0.60838 -0.60838 -10.95597" pbc="T T T" +In 10.60501 7.01823 7.01823 0.001485 0.003138 0.003138 +In 7.01823 10.60501 7.01823 0.003138 0.001485 0.003138 +In 7.01823 7.01823 10.60501 0.003138 0.003138 0.001485 +In 1.4066 10.3813 7.44434 -0.000181 0.001143 0.000788 +In 1.4066 7.44434 10.3813 -0.000181 0.000788 0.001143 +In 10.3813 1.4066 7.44434 0.001143 -0.000181 0.000788 +In 10.3813 7.44434 1.4066 0.001143 0.000788 -0.000181 +In 7.44434 1.4066 10.3813 0.000788 -0.000181 0.001143 +In 7.44434 10.3813 1.4066 0.000788 0.001143 -0.000181 +In 10.24204 10.24204 4.34045 -0.000443 -0.000443 -0.001097 +In 10.24204 4.34045 10.24204 -0.000443 -0.001097 -0.000443 +In 4.34045 10.24204 10.24204 -0.001097 -0.000443 -0.000443 +In 7.35655 7.35655 4.34479 -0.000592 -0.000592 -0.001898 +In 7.35655 4.34479 7.35655 -0.000592 -0.001898 -0.000592 +In 4.34479 7.35655 7.35655 -0.001898 -0.000592 -0.000592 +In 1.362 1.362 10.19359 -0.0013 -0.0013 7.6e-5 +In 1.362 10.19359 1.362 -0.0013 7.6e-5 -0.0013 +In 10.19359 1.362 1.362 7.6e-5 -0.0013 -0.0013 +In 1.49323 7.32416 4.36837 0.00104 -0.001653 -0.000343 +In 1.49323 4.36837 7.32416 0.00104 -0.000343 -0.001653 +In 7.32416 1.49323 4.36837 -0.001653 0.00104 -0.000343 +In 4.36837 1.49323 7.32416 -0.000343 0.00104 -0.001653 +In 7.32416 4.36837 1.49323 -0.001653 -0.000343 0.00104 +In 4.36837 7.32416 1.49323 -0.000343 -0.001653 0.00104 +In 10.271 4.35899 4.35899 0.002221 -0.000894 -0.000894 +In 4.35899 10.271 4.35899 -0.000894 0.002221 -0.000894 +In 4.35899 4.35899 10.271 -0.000894 -0.000894 0.002221 +In 1.46268 1.46268 4.38813 -0.000748 -0.000748 0.000849 +In 1.46268 4.38813 1.46268 -0.000748 0.000849 -0.000748 +In 4.38813 1.46268 1.46268 0.000849 -0.000748 -0.000748 +In 4.39381 4.39381 4.39381 0.000136 0.000136 0.000136 +P 11.50523 11.50523 8.99687 0.000678 0.000678 -0.001276 +P 11.50523 8.99687 11.50523 0.000678 -0.001276 0.000678 +P 8.99687 11.50523 11.50523 -0.001276 0.000678 0.000678 +P 0.06148 8.85967 5.84543 4.9e-5 0.000943 -0.001911 +P 0.06148 5.84543 8.85967 4.9e-5 -0.001911 0.000943 +P 8.85967 0.06148 5.84543 0.000943 4.9e-5 -0.001911 +P 8.85967 5.84543 0.06148 0.000943 -0.001911 4.9e-5 +P 5.84543 0.06148 8.85967 -0.001911 4.9e-5 0.000943 +P 5.84543 8.85967 0.06148 -0.001911 0.000943 4.9e-5 +P 8.7602 5.83721 5.83721 0.001885 -0.000764 -0.000764 +P 5.83721 8.7602 5.83721 -0.000764 0.001885 -0.000764 +P 5.83721 5.83721 8.7602 -0.000764 -0.000764 0.001885 +P 2.88152 8.7945 8.7945 -0.001719 0.001771 0.001771 +P 8.7945 2.88152 8.7945 0.001771 -0.001719 0.001771 +P 8.7945 8.7945 2.88152 0.001771 0.001771 -0.001719 +P 2.90922 0.00911 0.00911 9.6e-5 -1.8e-5 -1.8e-5 +P 0.00911 2.90922 0.00911 -1.8e-5 9.6e-5 -1.8e-5 +P 0.00911 0.00911 2.90922 -1.8e-5 -1.8e-5 9.6e-5 +P 2.92161 0.00188 5.87183 2.7e-5 8.4e-5 0.000215 +P 0.00188 2.92161 5.87183 8.4e-5 2.7e-5 0.000215 +P 2.92161 5.87183 0.00188 2.7e-5 0.000215 8.4e-5 +P 0.00188 5.87183 2.92161 8.4e-5 0.000215 2.7e-5 +P 5.87183 2.92161 0.00188 0.000215 2.7e-5 8.4e-5 +P 5.87183 0.00188 2.92161 0.000215 8.4e-5 2.7e-5 +P 2.93957 5.86548 5.86548 -0.000551 -0.001086 -0.001086 +P 5.86548 2.93957 5.86548 -0.001086 -0.000551 -0.001086 +P 5.86548 5.86548 2.93957 -0.001086 -0.001086 -0.000551 +P 2.89702 2.89702 8.8187 -0.000336 -0.000336 0.001091 +P 2.89702 8.8187 2.89702 -0.000336 0.001091 -0.000336 +P 8.8187 2.89702 2.89702 0.001091 -0.000336 -0.000336 +P 2.93272 2.93272 2.93272 -0.00051 -0.00051 -0.00051 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84360567 stress="-10.95775 -0.60628 -0.60628 -0.60628 -10.95775 -0.60628 -0.60628 -0.60628 -10.95775" pbc="T T T" +In 10.60509 7.01844 7.01844 0.001633 0.002922 0.002922 +In 7.01844 10.60509 7.01844 0.002922 0.001633 0.002922 +In 7.01844 7.01844 10.60509 0.002922 0.002922 0.001633 +In 1.40648 10.38133 7.44406 -0.000371 0.00094 0.001189 +In 1.40648 7.44406 10.38133 -0.000371 0.001189 0.00094 +In 10.38133 1.40648 7.44406 0.00094 -0.000371 0.001189 +In 10.38133 7.44406 1.40648 0.00094 0.001189 -0.000371 +In 7.44406 1.40648 10.38133 0.001189 -0.000371 0.00094 +In 7.44406 10.38133 1.40648 0.001189 0.00094 -0.000371 +In 10.24205 10.24205 4.34001 -0.000721 -0.000721 -0.000901 +In 10.24205 4.34001 10.24205 -0.000721 -0.000901 -0.000721 +In 4.34001 10.24205 10.24205 -0.000901 -0.000721 -0.000721 +In 7.35667 7.35667 4.34492 0.000407 0.000407 -0.001714 +In 7.35667 4.34492 7.35667 0.000407 -0.001714 0.000407 +In 4.34492 7.35667 7.35667 -0.001714 0.000407 0.000407 +In 1.36189 1.36189 10.19352 -0.001258 -0.001258 -0.000719 +In 1.36189 10.19352 1.36189 -0.001258 -0.000719 -0.001258 +In 10.19352 1.36189 1.36189 -0.000719 -0.001258 -0.001258 +In 1.49328 7.32424 4.36834 0.001629 -0.001897 -0.000531 +In 1.49328 4.36834 7.32424 0.001629 -0.000531 -0.001897 +In 7.32424 1.49328 4.36834 -0.001897 0.001629 -0.000531 +In 4.36834 1.49328 7.32424 -0.000531 0.001629 -0.001897 +In 7.32424 4.36834 1.49328 -0.001897 -0.000531 0.001629 +In 4.36834 7.32424 1.49328 -0.000531 -0.001897 0.001629 +In 10.27105 4.359 4.359 0.002951 -0.000331 -0.000331 +In 4.359 10.27105 4.359 -0.000331 0.002951 -0.000331 +In 4.359 4.359 10.27105 -0.000331 -0.000331 0.002951 +In 1.46266 1.46266 4.38809 -0.000538 -0.000538 0.000158 +In 1.46266 4.38809 1.46266 -0.000538 0.000158 -0.000538 +In 4.38809 1.46266 1.46266 0.000158 -0.000538 -0.000538 +In 4.39402 4.39402 4.39402 0.000587 0.000587 0.000587 +P 11.50517 11.50517 8.99678 0.000595 0.000595 -0.002031 +P 11.50517 8.99678 11.50517 0.000595 -0.002031 0.000595 +P 8.99678 11.50517 11.50517 -0.002031 0.000595 0.000595 +P 0.06147 8.85969 5.84521 -0.000736 0.001478 -0.0017 +P 0.06147 5.84521 8.85969 -0.000736 -0.0017 0.001478 +P 8.85969 0.06147 5.84521 0.001478 -0.000736 -0.0017 +P 8.85969 5.84521 0.06147 0.001478 -0.0017 -0.000736 +P 5.84521 0.06147 8.85969 -0.0017 -0.000736 0.001478 +P 5.84521 8.85969 0.06147 -0.0017 0.001478 -0.000736 +P 8.76038 5.83727 5.83727 0.001494 -0.000411 -0.000411 +P 5.83727 8.76038 5.83727 -0.000411 0.001494 -0.000411 +P 5.83727 5.83727 8.76038 -0.000411 -0.000411 0.001494 +P 2.8812 8.79448 8.79448 -0.001127 0.00132 0.00132 +P 8.79448 2.8812 8.79448 0.00132 -0.001127 0.00132 +P 8.79448 8.79448 2.8812 0.00132 0.00132 -0.001127 +P 2.90895 0.00912 0.00912 0.001421 0.000421 0.000421 +P 0.00912 2.90895 0.00912 0.000421 0.001421 0.000421 +P 0.00912 0.00912 2.90895 0.000421 0.000421 0.001421 +P 2.92162 0.00193 5.87183 0.000155 0.000481 -5.0e-6 +P 0.00193 2.92162 5.87183 0.000481 0.000155 -5.0e-6 +P 2.92162 5.87183 0.00193 0.000155 -5.0e-6 0.000481 +P 0.00193 5.87183 2.92162 0.000481 -5.0e-6 0.000155 +P 5.87183 2.92162 0.00193 -5.0e-6 0.000155 0.000481 +P 5.87183 0.00193 2.92162 -5.0e-6 0.000481 0.000155 +P 2.93958 5.86572 5.86572 -0.000283 -0.002379 -0.002379 +P 5.86572 2.93958 5.86572 -0.002379 -0.000283 -0.002379 +P 5.86572 5.86572 2.93958 -0.002379 -0.002379 -0.000283 +P 2.89709 2.89709 8.81888 -0.00116 -0.00116 0.000241 +P 2.89709 8.81888 2.89709 -0.00116 0.000241 -0.00116 +P 8.81888 2.89709 2.89709 0.000241 -0.00116 -0.00116 +P 2.93286 2.93286 2.93286 -0.000709 -0.000709 -0.000709 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.81678454 stress="-12.19378 -0.83279 -0.83279 -0.83279 -12.19378 -0.83279 -0.83279 -0.83279 -12.19378" pbc="T T T" +In 10.58891 7.04127 7.04127 0.030677 -0.053245 -0.053245 +In 7.04127 10.58891 7.04127 -0.053245 0.030677 -0.053245 +In 7.04127 7.04127 10.58891 -0.053245 -0.053245 0.030677 +In 1.40625 10.38027 7.47107 -0.006433 -0.015418 -0.063805 +In 1.40625 7.47107 10.38027 -0.006433 -0.063805 -0.015418 +In 10.38027 1.40625 7.47107 -0.015418 -0.006433 -0.063805 +In 10.38027 7.47107 1.40625 -0.015418 -0.063805 -0.006433 +In 7.47107 1.40625 10.38027 -0.063805 -0.006433 -0.015418 +In 7.47107 10.38027 1.40625 -0.063805 -0.015418 -0.006433 +In 10.23894 10.23894 4.35732 0.0413 0.0413 -0.041473 +In 10.23894 4.35732 10.23894 0.0413 -0.041473 0.0413 +In 4.35732 10.23894 10.23894 -0.041473 0.0413 0.0413 +In 7.3424 7.3424 4.34643 0.027075 0.027075 0.011977 +In 7.3424 4.34643 7.3424 0.027075 0.011977 0.027075 +In 4.34643 7.3424 7.3424 0.011977 0.027075 0.027075 +In 1.35232 1.35232 10.18048 0.005431 0.005431 0.082774 +In 1.35232 10.18048 1.35232 0.005431 0.082774 0.005431 +In 10.18048 1.35232 1.35232 0.082774 0.005431 0.005431 +In 1.49068 7.32613 4.37164 -0.044625 -0.027797 -0.009316 +In 1.49068 4.37164 7.32613 -0.044625 -0.009316 -0.027797 +In 7.32613 1.49068 4.37164 -0.027797 -0.044625 -0.009316 +In 4.37164 1.49068 7.32613 -0.009316 -0.044625 -0.027797 +In 7.32613 4.37164 1.49068 -0.027797 -0.009316 -0.044625 +In 4.37164 7.32613 1.49068 -0.009316 -0.027797 -0.044625 +In 10.26431 4.35952 4.35952 0.029617 0.001167 0.001167 +In 4.35952 10.26431 4.35952 0.001167 0.029617 0.001167 +In 4.35952 4.35952 10.26431 0.001167 0.001167 0.029617 +In 1.46213 1.46213 4.40155 -0.054519 -0.054519 -0.098911 +In 1.46213 4.40155 1.46213 -0.054519 -0.098911 -0.054519 +In 4.40155 1.46213 1.46213 -0.098911 -0.054519 -0.054519 +In 4.38973 4.38973 4.38973 -0.022118 -0.022118 -0.022118 +P 11.47901 11.47901 9.01925 0.063786 0.063786 -0.031566 +P 11.47901 9.01925 11.47901 0.063786 -0.031566 0.063786 +P 9.01925 11.47901 11.47901 -0.031566 0.063786 0.063786 +P 0.06515 8.86182 5.85649 0.003767 0.014174 0.01 +P 0.06515 5.85649 8.86182 0.003767 0.01 0.014174 +P 8.86182 0.06515 5.85649 0.014174 0.003767 0.01 +P 8.86182 5.85649 0.06515 0.014174 0.01 0.003767 +P 5.85649 0.06515 8.86182 0.01 0.003767 0.014174 +P 5.85649 8.86182 0.06515 0.01 0.014174 0.003767 +P 8.75874 5.84393 5.84393 0.014109 -0.017789 -0.017789 +P 5.84393 8.75874 5.84393 -0.017789 0.014109 -0.017789 +P 5.84393 5.84393 8.75874 -0.017789 -0.017789 0.014109 +P 2.902 8.78966 8.78966 -0.045435 0.023372 0.023372 +P 8.78966 2.902 8.78966 0.023372 -0.045435 0.023372 +P 8.78966 8.78966 2.902 0.023372 0.023372 -0.045435 +P 2.90353 0.00079 0.00079 0.079864 0.038808 0.038808 +P 0.00079 2.90353 0.00079 0.038808 0.079864 0.038808 +P 0.00079 0.00079 2.90353 0.038808 0.038808 0.079864 +P 2.91722 11.7006 5.88146 0.025692 0.010101 -0.010411 +P 11.7006 2.91722 5.88146 0.010101 0.025692 -0.010411 +P 2.91722 5.88146 11.7006 0.025692 -0.010411 0.010101 +P 11.7006 5.88146 2.91722 0.010101 -0.010411 0.025692 +P 5.88146 2.91722 11.7006 -0.010411 0.025692 0.010101 +P 5.88146 11.7006 2.91722 -0.010411 0.010101 0.025692 +P 2.93332 5.86016 5.86016 0.018096 -0.008933 -0.008933 +P 5.86016 2.93332 5.86016 -0.008933 0.018096 -0.008933 +P 5.86016 5.86016 2.93332 -0.008933 -0.008933 0.018096 +P 2.89307 2.89307 8.81104 0.006451 0.006451 0.051181 +P 2.89307 8.81104 2.89307 0.006451 0.051181 0.006451 +P 8.81104 2.89307 2.89307 0.051181 0.006451 0.006451 +P 2.92797 2.92797 2.92797 0.003545 0.003545 0.003545 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.82302585 stress="-12.12474 -0.40268 -0.40268 -0.40268 -12.12474 -0.40268 -0.40268 -0.40268 -12.12474" pbc="T T T" +In 10.59022 7.0398 7.0398 0.018512 -0.049044 -0.049044 +In 7.0398 10.59022 7.0398 -0.049044 0.018512 -0.049044 +In 7.0398 7.0398 10.59022 -0.049044 -0.049044 0.018512 +In 1.40488 10.37971 7.4694 0.019126 -0.011214 -0.060318 +In 1.40488 7.4694 10.37971 0.019126 -0.060318 -0.011214 +In 10.37971 1.40488 7.4694 -0.011214 0.019126 -0.060318 +In 10.37971 7.4694 1.40488 -0.011214 -0.060318 0.019126 +In 7.4694 1.40488 10.37971 -0.060318 0.019126 -0.011214 +In 7.4694 10.37971 1.40488 -0.060318 -0.011214 0.019126 +In 10.24197 10.24197 4.35478 -0.002287 -0.002287 -0.008491 +In 10.24197 4.35478 10.24197 -0.002287 -0.008491 -0.002287 +In 4.35478 10.24197 10.24197 -0.008491 -0.002287 -0.002287 +In 7.3438 7.3438 4.34684 0.011326 0.011326 0.009513 +In 7.3438 4.34684 7.3438 0.011326 0.009513 0.011326 +In 4.34684 7.3438 7.3438 0.009513 0.011326 0.011326 +In 1.35096 1.35096 10.18234 0.036662 0.036662 0.084932 +In 1.35096 10.18234 1.35096 0.036662 0.084932 0.036662 +In 10.18234 1.35096 1.35096 0.084932 0.036662 0.036662 +In 1.48703 7.32381 4.37125 0.009501 0.007107 -0.004357 +In 1.48703 4.37125 7.32381 0.009501 -0.004357 0.007107 +In 7.32381 1.48703 4.37125 0.007107 0.009501 -0.004357 +In 4.37125 1.48703 7.32381 -0.004357 0.009501 0.007107 +In 7.32381 4.37125 1.48703 0.007107 -0.004357 0.009501 +In 4.37125 7.32381 1.48703 -0.004357 0.007107 0.009501 +In 10.26555 4.35908 4.35908 0.018564 0.010937 0.010937 +In 4.35908 10.26555 4.35908 0.010937 0.018564 0.010937 +In 4.35908 4.35908 10.26555 0.010937 0.010937 0.018564 +In 1.45804 1.45804 4.395 0.008777 0.008777 -0.007888 +In 1.45804 4.395 1.45804 0.008777 -0.007888 0.008777 +In 4.395 1.45804 1.45804 -0.007888 0.008777 0.008777 +In 4.38801 4.38801 4.38801 0.003597 0.003597 0.003597 +P 11.4813 11.4813 9.0182 0.047409 0.047409 -0.025848 +P 11.4813 9.0182 11.4813 0.047409 -0.025848 0.047409 +P 9.0182 11.4813 11.4813 -0.025848 0.047409 0.047409 +P 0.06606 8.86211 5.85761 -0.013466 0.014752 -0.008436 +P 0.06606 5.85761 8.86211 -0.013466 -0.008436 0.014752 +P 8.86211 0.06606 5.85761 0.014752 -0.013466 -0.008436 +P 8.86211 5.85761 0.06606 0.014752 -0.008436 -0.013466 +P 5.85761 0.06606 8.86211 -0.008436 -0.013466 0.014752 +P 5.85761 8.86211 0.06606 -0.008436 0.014752 -0.013466 +P 8.75865 5.8434 5.8434 0.022803 -0.015843 -0.015843 +P 5.8434 8.75865 5.8434 -0.015843 0.022803 -0.015843 +P 5.8434 5.8434 8.75865 -0.015843 -0.015843 0.022803 +P 2.9007 8.789 8.789 -0.041537 0.048377 0.048377 +P 8.789 2.9007 8.789 0.048377 -0.041537 0.048377 +P 8.789 8.789 2.9007 0.048377 0.048377 -0.041537 +P 2.91065 0.00273 0.00273 -0.032505 0.014232 0.014232 +P 0.00273 2.91065 0.00273 0.014232 -0.032505 0.014232 +P 0.00273 0.00273 2.91065 0.014232 0.014232 -0.032505 +P 2.92054 11.70084 5.88262 -0.030959 0.008305 -0.040099 +P 11.70084 2.92054 5.88262 0.008305 -0.030959 -0.040099 +P 2.92054 5.88262 11.70084 -0.030959 -0.040099 0.008305 +P 11.70084 5.88262 2.92054 0.008305 -0.040099 -0.030959 +P 5.88262 2.92054 11.70084 -0.040099 -0.030959 0.008305 +P 5.88262 11.70084 2.92054 -0.040099 0.008305 -0.030959 +P 2.93411 5.85948 5.85948 0.010513 0.00058 0.00058 +P 5.85948 2.93411 5.85948 0.00058 0.010513 0.00058 +P 5.85948 5.85948 2.93411 0.00058 0.00058 0.010513 +P 2.89409 2.89409 8.81437 -0.012085 -0.012085 0.008145 +P 2.89409 8.81437 2.89409 -0.012085 0.008145 -0.012085 +P 8.81437 2.89409 2.89409 0.008145 -0.012085 -0.012085 +P 2.92998 2.92998 2.92998 -0.038275 -0.038275 -0.038275 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.82922315 stress="-12.00701 -0.38799 -0.38799 -0.38799 -12.00701 -0.38799 -0.38799 -0.38799 -12.00701" pbc="T T T" +In 10.59147 7.0369 7.0369 0.025552 -0.035147 -0.035147 +In 7.0369 10.59147 7.0369 -0.035147 0.025552 -0.035147 +In 7.0369 7.0369 10.59147 -0.035147 -0.035147 0.025552 +In 1.40561 10.379 7.46586 0.008001 0.004909 -0.035935 +In 1.40561 7.46586 10.379 0.008001 -0.035935 0.004909 +In 10.379 1.40561 7.46586 0.004909 0.008001 -0.035935 +In 10.379 7.46586 1.40561 0.004909 -0.035935 0.008001 +In 7.46586 1.40561 10.379 -0.035935 0.008001 0.004909 +In 7.46586 10.379 1.40561 -0.035935 0.004909 0.008001 +In 10.24247 10.24247 4.35381 0.000685 0.000685 -0.00843 +In 10.24247 4.35381 10.24247 0.000685 -0.00843 0.000685 +In 4.35381 10.24247 10.24247 -0.00843 0.000685 0.000685 +In 7.34469 7.34469 4.34743 0.021901 0.021901 -0.008367 +In 7.34469 4.34743 7.34469 0.021901 -0.008367 0.021901 +In 4.34743 7.34469 7.34469 -0.008367 0.021901 0.021901 +In 1.35262 1.35262 10.18722 0.025502 0.025502 0.047666 +In 1.35262 10.18722 1.35262 0.025502 0.047666 0.025502 +In 10.18722 1.35262 1.35262 0.047666 0.025502 0.025502 +In 1.48679 7.32371 4.37094 0.011382 0.01063 -0.009042 +In 1.48679 4.37094 7.32371 0.011382 -0.009042 0.01063 +In 7.32371 1.48679 4.37094 0.01063 0.011382 -0.009042 +In 4.37094 1.48679 7.32371 -0.009042 0.011382 0.01063 +In 7.32371 4.37094 1.48679 0.01063 -0.009042 0.011382 +In 4.37094 7.32371 1.48679 -0.009042 0.01063 0.011382 +In 10.26679 4.35957 4.35957 0.010899 -0.002044 -0.002044 +In 4.35957 10.26679 4.35957 -0.002044 0.010899 -0.002044 +In 4.35957 4.35957 10.26679 -0.002044 -0.002044 0.010899 +In 1.45767 1.45767 4.39324 0.013069 0.013069 0.000416 +In 1.45767 4.39324 1.45767 0.013069 0.000416 0.013069 +In 4.39324 1.45767 1.45767 0.000416 0.013069 0.013069 +In 4.38785 4.38785 4.38785 -0.00502 -0.00502 -0.00502 +P 11.48428 11.48428 9.01662 0.048194 0.048194 -0.032396 +P 11.48428 9.01662 11.48428 0.048194 -0.032396 0.048194 +P 9.01662 11.48428 11.48428 -0.032396 0.048194 0.048194 +P 0.06554 8.86295 5.85739 -0.01463 -0.00302 -0.01557 +P 0.06554 5.85739 8.86295 -0.01463 -0.01557 -0.00302 +P 8.86295 0.06554 5.85739 -0.00302 -0.01463 -0.01557 +P 8.86295 5.85739 0.06554 -0.00302 -0.01557 -0.01463 +P 5.85739 0.06554 8.86295 -0.01557 -0.01463 -0.00302 +P 5.85739 8.86295 0.06554 -0.01557 -0.00302 -0.01463 +P 8.75985 5.84246 5.84246 0.008824 -0.014184 -0.014184 +P 5.84246 8.75985 5.84246 -0.014184 0.008824 -0.014184 +P 5.84246 5.84246 8.75985 -0.014184 -0.014184 0.008824 +P 2.89824 8.79143 8.79143 -0.01891 0.02116 0.02116 +P 8.79143 2.89824 8.79143 0.02116 -0.01891 0.02116 +P 8.79143 8.79143 2.89824 0.02116 0.02116 -0.01891 +P 2.91038 0.00388 0.00388 -0.019974 0.007439 0.007439 +P 0.00388 2.91038 0.00388 0.007439 -0.019974 0.007439 +P 0.00388 0.00388 2.91038 0.007439 0.007439 -0.019974 +P 2.91958 11.70133 5.88074 -0.019373 0.011994 -0.032772 +P 11.70133 2.91958 5.88074 0.011994 -0.019373 -0.032772 +P 2.91958 5.88074 11.70133 -0.019373 -0.032772 0.011994 +P 11.70133 5.88074 2.91958 0.011994 -0.032772 -0.019373 +P 5.88074 2.91958 11.70133 -0.032772 -0.019373 0.011994 +P 5.88074 11.70133 2.91958 -0.032772 0.011994 -0.019373 +P 2.93483 5.85937 5.85937 0.005078 0.006011 0.006011 +P 5.85937 2.93483 5.85937 0.006011 0.005078 0.006011 +P 5.85937 5.85937 2.93483 0.006011 0.006011 0.005078 +P 2.89366 2.89366 8.81548 -0.003871 -0.003871 0.005124 +P 2.89366 8.81548 2.89366 -0.003871 0.005124 -0.003871 +P 8.81548 2.89366 2.89366 0.005124 -0.003871 -0.003871 +P 2.92837 2.92837 2.92837 -0.021041 -0.021041 -0.021041 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83393997 stress="-11.77726 -0.35786 -0.35786 -0.35786 -11.77726 -0.35786 -0.35786 -0.35786 -11.77726" pbc="T T T" +In 10.59387 7.03135 7.03135 0.039184 -0.008432 -0.008432 +In 7.03135 10.59387 7.03135 -0.008432 0.039184 -0.008432 +In 7.03135 7.03135 10.59387 -0.008432 -0.008432 0.039184 +In 1.40701 10.37764 7.45908 -0.012937 0.035598 0.010867 +In 1.40701 7.45908 10.37764 -0.012937 0.010867 0.035598 +In 10.37764 1.40701 7.45908 0.035598 -0.012937 0.010867 +In 10.37764 7.45908 1.40701 0.035598 0.010867 -0.012937 +In 7.45908 1.40701 10.37764 0.010867 -0.012937 0.035598 +In 7.45908 10.37764 1.40701 0.010867 0.035598 -0.012937 +In 10.24343 10.24343 4.35195 0.00633 0.00633 -0.008231 +In 10.24343 4.35195 10.24343 0.00633 -0.008231 0.00633 +In 4.35195 10.24343 10.24343 -0.008231 0.00633 0.00633 +In 7.34639 7.34639 4.34856 0.041646 0.041646 -0.042111 +In 7.34639 4.34856 7.34639 0.041646 -0.042111 0.041646 +In 4.34856 7.34639 7.34639 -0.042111 0.041646 0.041646 +In 1.35581 1.35581 10.19657 0.004418 0.004418 -0.023588 +In 1.35581 10.19657 1.35581 0.004418 -0.023588 0.004418 +In 10.19657 1.35581 1.35581 -0.023588 0.004418 0.004418 +In 1.48632 7.32352 4.37035 0.015003 0.017379 -0.018007 +In 1.48632 4.37035 7.32352 0.015003 -0.018007 0.017379 +In 7.32352 1.48632 4.37035 0.017379 0.015003 -0.018007 +In 4.37035 1.48632 7.32352 -0.018007 0.015003 0.017379 +In 7.32352 4.37035 1.48632 0.017379 -0.018007 0.015003 +In 4.37035 7.32352 1.48632 -0.018007 0.017379 0.015003 +In 10.26916 4.36051 4.36051 -0.003676 -0.026944 -0.026944 +In 4.36051 10.26916 4.36051 -0.026944 -0.003676 -0.026944 +In 4.36051 4.36051 10.26916 -0.026944 -0.026944 -0.003676 +In 1.45696 1.45696 4.38987 0.021513 0.021513 0.0167 +In 1.45696 4.38987 1.45696 0.021513 0.0167 0.021513 +In 4.38987 1.45696 1.45696 0.0167 0.021513 0.021513 +In 4.38754 4.38754 4.38754 -0.021243 -0.021243 -0.021243 +P 11.48999 11.48999 9.01359 0.049578 0.049578 -0.044828 +P 11.48999 9.01359 11.48999 0.049578 -0.044828 0.049578 +P 9.01359 11.48999 11.48999 -0.044828 0.049578 0.049578 +P 0.06453 8.86457 5.85697 -0.017119 -0.037227 -0.029244 +P 0.06453 5.85697 8.86457 -0.017119 -0.029244 -0.037227 +P 8.86457 0.06453 5.85697 -0.037227 -0.017119 -0.029244 +P 8.86457 5.85697 0.06453 -0.037227 -0.029244 -0.017119 +P 5.85697 0.06453 8.86457 -0.029244 -0.017119 -0.037227 +P 5.85697 8.86457 0.06453 -0.029244 -0.037227 -0.017119 +P 8.76213 5.84065 5.84065 -0.018294 -0.011049 -0.011049 +P 5.84065 8.76213 5.84065 -0.011049 -0.018294 -0.011049 +P 5.84065 5.84065 8.76213 -0.011049 -0.011049 -0.018294 +P 2.89352 8.79608 8.79608 0.023357 -0.030208 -0.030208 +P 8.79608 2.89352 8.79608 -0.030208 0.023357 -0.030208 +P 8.79608 8.79608 2.89352 -0.030208 -0.030208 0.023357 +P 2.90987 0.00609 0.00609 0.004323 -0.006008 -0.006008 +P 0.00609 2.90987 0.00609 -0.006008 0.004323 -0.006008 +P 0.00609 0.00609 2.90987 -0.006008 -0.006008 0.004323 +P 2.91774 11.70226 5.87712 0.002807 0.019076 -0.018754 +P 11.70226 2.91774 5.87712 0.019076 0.002807 -0.018754 +P 2.91774 5.87712 11.70226 0.002807 -0.018754 0.019076 +P 11.70226 5.87712 2.91774 0.019076 -0.018754 0.002807 +P 5.87712 2.91774 11.70226 -0.018754 0.002807 0.019076 +P 5.87712 11.70226 2.91774 -0.018754 0.019076 0.002807 +P 2.9362 5.85917 5.85917 -0.005359 0.016335 0.016335 +P 5.85917 2.9362 5.85917 0.016335 -0.005359 0.016335 +P 5.85917 5.85917 2.9362 0.016335 0.016335 -0.005359 +P 2.89283 2.89283 8.81761 0.011741 0.011741 -0.000696 +P 2.89283 8.81761 2.89283 0.011741 -0.000696 0.011741 +P 8.81761 2.89283 2.89283 -0.000696 0.011741 0.011741 +P 2.92527 2.92527 2.92527 0.011738 0.011738 0.011738 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83866371 stress="-11.49871 -0.51592 -0.51592 -0.51592 -11.49871 -0.51592 -0.51592 -0.51592 -11.49871" pbc="T T T" +In 10.59748 7.02833 7.02833 0.009443 -0.015149 -0.015149 +In 7.02833 10.59748 7.02833 -0.015149 0.009443 -0.015149 +In 7.02833 7.02833 10.59748 -0.015149 -0.015149 0.009443 +In 1.40679 10.37935 7.45677 0.000319 0.015893 -0.002205 +In 1.40679 7.45677 10.37935 0.000319 -0.002205 0.015893 +In 10.37935 1.40679 7.45677 0.015893 0.000319 -0.002205 +In 10.37935 7.45677 1.40679 0.015893 -0.002205 0.000319 +In 7.45677 1.40679 10.37935 -0.002205 0.000319 0.015893 +In 7.45677 10.37935 1.40679 -0.002205 0.015893 0.000319 +In 10.24426 10.24426 4.35059 -0.003659 -0.003659 -0.007095 +In 10.24426 4.35059 10.24426 -0.003659 -0.007095 -0.003659 +In 4.35059 10.24426 10.24426 -0.007095 -0.003659 -0.003659 +In 7.34986 7.34986 4.34632 0.013661 0.013661 -0.017683 +In 7.34986 4.34632 7.34986 0.013661 -0.017683 0.013661 +In 4.34632 7.34986 7.34986 -0.017683 0.013661 0.013661 +In 1.35752 1.35752 10.19919 0.007565 0.007565 -0.036085 +In 1.35752 10.19919 1.35752 0.007565 -0.036085 0.007565 +In 10.19919 1.35752 1.35752 -0.036085 0.007565 0.007565 +In 1.48709 7.32457 4.36891 0.013532 0.00078 -0.010688 +In 1.48709 4.36891 7.32457 0.013532 -0.010688 0.00078 +In 7.32457 1.48709 4.36891 0.00078 0.013532 -0.010688 +In 4.36891 1.48709 7.32457 -0.010688 0.013532 0.00078 +In 7.32457 4.36891 1.48709 0.00078 -0.010688 0.013532 +In 4.36891 7.32457 1.48709 -0.010688 0.00078 0.013532 +In 10.26998 4.35917 4.35917 -0.005783 -0.01583 -0.01583 +In 4.35917 10.26998 4.35917 -0.01583 -0.005783 -0.01583 +In 4.35917 4.35917 10.26998 -0.01583 -0.01583 -0.005783 +In 1.45805 1.45805 4.38946 0.014258 0.014258 0.009513 +In 1.45805 4.38946 1.45805 0.014258 0.009513 0.014258 +In 4.38946 1.45805 1.45805 0.009513 0.014258 0.014258 +In 4.38602 4.38602 4.38602 -0.001962 -0.001962 -0.001962 +P 11.49576 11.49576 9.00932 0.0278 0.0278 -0.021478 +P 11.49576 9.00932 11.49576 0.0278 -0.021478 0.0278 +P 9.00932 11.49576 11.49576 -0.021478 0.0278 0.0278 +P 0.06297 8.86286 5.85488 0.000607 -0.015104 -0.021717 +P 0.06297 5.85488 8.86286 0.000607 -0.021717 -0.015104 +P 8.86286 0.06297 5.85488 -0.015104 0.000607 -0.021717 +P 8.86286 5.85488 0.06297 -0.015104 -0.021717 0.000607 +P 5.85488 0.06297 8.86286 -0.021717 0.000607 -0.015104 +P 5.85488 8.86286 0.06297 -0.021717 -0.015104 0.000607 +P 8.76195 5.83912 5.83912 -0.01032 -0.004845 -0.004845 +P 5.83912 8.76195 5.83912 -0.004845 -0.01032 -0.004845 +P 5.83912 5.83912 8.76195 -0.004845 -0.004845 -0.01032 +P 2.89294 8.79619 8.79619 -0.006377 -0.011207 -0.011207 +P 8.79619 2.89294 8.79619 -0.011207 -0.006377 -0.011207 +P 8.79619 8.79619 2.89294 -0.011207 -0.011207 -0.006377 +P 2.90992 0.00668 0.00668 0.008933 -0.000994 -0.000994 +P 0.00668 2.90992 0.00668 -0.000994 0.008933 -0.000994 +P 0.00668 0.00668 2.90992 -0.000994 -0.000994 0.008933 +P 2.9171 11.70392 5.87429 0.01166 0.012404 1.8e-5 +P 11.70392 2.9171 5.87429 0.012404 0.01166 1.8e-5 +P 2.9171 5.87429 11.70392 0.01166 1.8e-5 0.012404 +P 11.70392 5.87429 2.9171 0.012404 1.8e-5 0.01166 +P 5.87429 2.9171 11.70392 1.8e-5 0.01166 0.012404 +P 5.87429 11.70392 2.9171 1.8e-5 0.012404 0.01166 +P 2.93647 5.86014 5.86014 -0.006289 0.012511 0.012511 +P 5.86014 2.93647 5.86014 0.012511 -0.006289 0.012511 +P 5.86014 5.86014 2.93647 0.012511 0.012511 -0.006289 +P 2.89323 2.89323 8.81851 0.005843 0.005843 0.00112 +P 2.89323 8.81851 2.89323 0.005843 0.00112 0.005843 +P 8.81851 2.89323 2.89323 0.00112 0.005843 0.005843 +P 2.92466 2.92466 2.92466 0.013157 0.013157 0.013157 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83994423 stress="-11.25657 -0.6524 -0.6524 -0.6524 -11.25657 -0.6524 -0.6524 -0.6524 -11.25657" pbc="T T T" +In 10.60059 7.02573 7.02573 -0.016228 -0.020901 -0.020901 +In 7.02573 10.60059 7.02573 -0.020901 -0.016228 -0.020901 +In 7.02573 7.02573 10.60059 -0.020901 -0.020901 -0.016228 +In 1.40661 10.38083 7.45479 0.011772 -0.001184 -0.013539 +In 1.40661 7.45479 10.38083 0.011772 -0.013539 -0.001184 +In 10.38083 1.40661 7.45479 -0.001184 0.011772 -0.013539 +In 10.38083 7.45479 1.40661 -0.001184 -0.013539 0.011772 +In 7.45479 1.40661 10.38083 -0.013539 0.011772 -0.001184 +In 7.45479 10.38083 1.40661 -0.013539 -0.001184 0.011772 +In 10.24498 10.24498 4.34942 -0.012266 -0.012266 -0.006089 +In 10.24498 4.34942 10.24498 -0.012266 -0.006089 -0.012266 +In 4.34942 10.24498 10.24498 -0.006089 -0.012266 -0.012266 +In 7.35284 7.35284 4.34439 -0.010575 -0.010575 0.00371 +In 7.35284 4.34439 7.35284 -0.010575 0.00371 -0.010575 +In 4.34439 7.35284 7.35284 0.00371 -0.010575 -0.010575 +In 1.35898 1.35898 10.20145 0.010264 0.010264 -0.046756 +In 1.35898 10.20145 1.35898 0.010264 -0.046756 0.010264 +In 10.20145 1.35898 1.35898 -0.046756 0.010264 0.010264 +In 1.48775 7.32547 4.36768 0.012238 -0.013469 -0.004371 +In 1.48775 4.36768 7.32547 0.012238 -0.004371 -0.013469 +In 7.32547 1.48775 4.36768 -0.013469 0.012238 -0.004371 +In 4.36768 1.48775 7.32547 -0.004371 0.012238 -0.013469 +In 7.32547 4.36768 1.48775 -0.013469 -0.004371 0.012238 +In 4.36768 7.32547 1.48775 -0.004371 -0.013469 0.012238 +In 10.27068 4.35803 4.35803 -0.007562 -0.0062 -0.0062 +In 4.35803 10.27068 4.35803 -0.0062 -0.007562 -0.0062 +In 4.35803 4.35803 10.27068 -0.0062 -0.0062 -0.007562 +In 1.45898 1.45898 4.38911 0.008004 0.008004 0.003238 +In 1.45898 4.38911 1.45898 0.008004 0.003238 0.008004 +In 4.38911 1.45898 1.45898 0.003238 0.008004 0.008004 +In 4.38471 4.38471 4.38471 0.014599 0.014599 0.014599 +P 11.50072 11.50072 9.00565 0.009193 0.009193 -0.001241 +P 11.50072 9.00565 11.50072 0.009193 -0.001241 0.009193 +P 9.00565 11.50072 11.50072 -0.001241 0.009193 0.009193 +P 0.06163 8.8614 5.85309 0.015792 0.003939 -0.015362 +P 0.06163 5.85309 8.8614 0.015792 -0.015362 0.003939 +P 8.8614 0.06163 5.85309 0.003939 0.015792 -0.015362 +P 8.8614 5.85309 0.06163 0.003939 -0.015362 0.015792 +P 5.85309 0.06163 8.8614 -0.015362 0.015792 0.003939 +P 5.85309 8.8614 0.06163 -0.015362 0.003939 0.015792 +P 8.7618 5.83781 5.83781 -0.003454 0.000465 0.000465 +P 5.83781 8.7618 5.83781 0.000465 -0.003454 0.000465 +P 5.83781 5.83781 8.7618 0.000465 0.000465 -0.003454 +P 2.89244 8.79628 8.79628 -0.032176 0.005409 0.005409 +P 8.79628 2.89244 8.79628 0.005409 -0.032176 0.005409 +P 8.79628 8.79628 2.89244 0.005409 0.005409 -0.032176 +P 2.90997 0.00719 0.00719 0.012907 0.003281 0.003281 +P 0.00719 2.90997 0.00719 0.003281 0.012907 0.003281 +P 0.00719 0.00719 2.90997 0.003281 0.003281 0.012907 +P 2.91656 11.70535 5.87186 0.019356 0.00658 0.016219 +P 11.70535 2.91656 5.87186 0.00658 0.019356 0.016219 +P 2.91656 5.87186 11.70535 0.019356 0.016219 0.00658 +P 11.70535 5.87186 2.91656 0.00658 0.016219 0.019356 +P 5.87186 2.91656 11.70535 0.016219 0.019356 0.00658 +P 5.87186 11.70535 2.91656 0.016219 0.00658 0.019356 +P 2.93669 5.86097 5.86097 -0.007125 0.009217 0.009217 +P 5.86097 2.93669 5.86097 0.009217 -0.007125 0.009217 +P 5.86097 5.86097 2.93669 0.009217 0.009217 -0.007125 +P 2.89357 2.89357 8.81929 0.00072 0.00072 0.002654 +P 2.89357 8.81929 2.89357 0.00072 0.002654 0.00072 +P 8.81929 2.89357 2.89357 0.002654 0.00072 0.00072 +P 2.92413 2.92413 2.92413 0.014362 0.014362 0.014362 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84162477 stress="-11.14452 -0.55579 -0.55579 -0.55579 -11.14452 -0.55579 -0.55579 -0.55579 -11.14452" pbc="T T T" +In 10.60068 7.02303 7.02303 0.003667 -0.008661 -0.008661 +In 7.02303 10.60068 7.02303 -0.008661 0.003667 -0.008661 +In 7.02303 7.02303 10.60068 -0.008661 -0.008661 0.003667 +In 1.40743 10.38136 7.45291 0.003018 -0.002567 -0.01288 +In 1.40743 7.45291 10.38136 0.003018 -0.01288 -0.002567 +In 10.38136 1.40743 7.45291 -0.002567 0.003018 -0.01288 +In 10.38136 7.45291 1.40743 -0.002567 -0.01288 0.003018 +In 7.45291 1.40743 10.38136 -0.01288 0.003018 -0.002567 +In 7.45291 10.38136 1.40743 -0.01288 -0.002567 0.003018 +In 10.24435 10.24435 4.34846 -0.007409 -0.007409 -0.005481 +In 10.24435 4.34846 10.24435 -0.007409 -0.005481 -0.007409 +In 4.34846 10.24435 10.24435 -0.005481 -0.007409 -0.007409 +In 7.3533 7.3533 4.34386 -0.003443 -0.003443 0.000746 +In 7.3533 4.34386 7.3533 -0.003443 0.000746 -0.003443 +In 4.34386 7.3533 7.3533 0.000746 -0.003443 -0.003443 +In 1.36039 1.36039 10.19884 0.007166 0.007166 -0.015636 +In 1.36039 10.19884 1.36039 0.007166 -0.015636 0.007166 +In 10.19884 1.36039 1.36039 -0.015636 0.007166 0.007166 +In 1.48897 7.32483 4.36682 0.008919 -0.005134 0.003799 +In 1.48897 4.36682 7.32483 0.008919 0.003799 -0.005134 +In 7.32483 1.48897 4.36682 -0.005134 0.008919 0.003799 +In 4.36682 1.48897 7.32483 0.003799 0.008919 -0.005134 +In 7.32483 4.36682 1.48897 -0.005134 0.003799 0.008919 +In 4.36682 7.32483 1.48897 0.003799 -0.005134 0.008919 +In 10.27041 4.35706 4.35706 0.000613 0.002828 0.002828 +In 4.35706 10.27041 4.35706 0.002828 0.000613 0.002828 +In 4.35706 4.35706 10.27041 0.002828 0.002828 0.000613 +In 1.45998 1.45998 4.38921 0.001728 0.001728 0.004137 +In 1.45998 4.38921 1.45998 0.001728 0.004137 0.001728 +In 4.38921 1.45998 1.45998 0.004137 0.001728 0.001728 +In 4.38527 4.38527 4.38527 0.020858 0.020858 0.020858 +P 11.50353 11.50353 9.004 -0.001825 -0.001825 -0.006319 +P 11.50353 9.004 11.50353 -0.001825 -0.006319 -0.001825 +P 9.004 11.50353 11.50353 -0.006319 -0.001825 -0.001825 +P 0.06226 8.86107 5.85115 0.009792 -0.002587 -0.005806 +P 0.06226 5.85115 8.86107 0.009792 -0.005806 -0.002587 +P 8.86107 0.06226 5.85115 -0.002587 0.009792 -0.005806 +P 8.86107 5.85115 0.06226 -0.002587 -0.005806 0.009792 +P 5.85115 0.06226 8.86107 -0.005806 0.009792 -0.002587 +P 5.85115 8.86107 0.06226 -0.005806 -0.002587 0.009792 +P 8.76147 5.83729 5.83729 -0.009693 -0.005664 -0.005664 +P 5.83729 8.76147 5.83729 -0.005664 -0.009693 -0.005664 +P 5.83729 5.83729 8.76147 -0.005664 -0.005664 -0.009693 +P 2.88977 8.79673 8.79673 -0.016372 -0.002716 -0.002716 +P 8.79673 2.88977 8.79673 -0.002716 -0.016372 -0.002716 +P 8.79673 8.79673 2.88977 -0.002716 -0.002716 -0.016372 +P 2.91097 0.00765 0.00765 -0.000248 0.002306 0.002306 +P 0.00765 2.91097 0.00765 0.002306 -0.000248 0.002306 +P 0.00765 0.00765 2.91097 0.002306 0.002306 -0.000248 +P 2.9178 11.70646 5.87206 0.014347 0.001404 0.006552 +P 11.70646 2.9178 5.87206 0.001404 0.014347 0.006552 +P 2.9178 5.87206 11.70646 0.014347 0.006552 0.001404 +P 11.70646 5.87206 2.9178 0.001404 0.006552 0.014347 +P 5.87206 2.9178 11.70646 0.006552 0.014347 0.001404 +P 5.87206 11.70646 2.9178 0.006552 0.001404 0.014347 +P 2.93624 5.86203 5.86203 0.003022 -6.0e-5 -6.0e-5 +P 5.86203 2.93624 5.86203 -6.0e-5 0.003022 -6.0e-5 +P 5.86203 5.86203 2.93624 -6.0e-5 -6.0e-5 0.003022 +P 2.89377 2.89377 8.81982 0.005196 0.005196 -0.010273 +P 2.89377 8.81982 2.89377 0.005196 -0.010273 0.005196 +P 8.81982 2.89377 2.89377 -0.010273 0.005196 0.005196 +P 2.925 2.925 2.925 0.014374 0.014374 0.014374 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84202273 stress="-11.05876 -0.48388 -0.48388 -0.48388 -11.05876 -0.48388 -0.48388 -0.48388 -11.05876" pbc="T T T" +In 10.60074 7.02103 7.02103 0.018444 0.00044 0.00044 +In 7.02103 10.60074 7.02103 0.00044 0.018444 0.00044 +In 7.02103 7.02103 10.60074 0.00044 0.00044 0.018444 +In 1.40803 10.38176 7.45152 -0.003467 -0.003583 -0.012431 +In 1.40803 7.45152 10.38176 -0.003467 -0.012431 -0.003583 +In 10.38176 1.40803 7.45152 -0.003583 -0.003467 -0.012431 +In 10.38176 7.45152 1.40803 -0.003583 -0.012431 -0.003467 +In 7.45152 1.40803 10.38176 -0.012431 -0.003467 -0.003583 +In 7.45152 10.38176 1.40803 -0.012431 -0.003583 -0.003467 +In 10.24389 10.24389 4.34774 -0.003813 -0.003813 -0.005051 +In 10.24389 4.34774 10.24389 -0.003813 -0.005051 -0.003813 +In 4.34774 10.24389 10.24389 -0.005051 -0.003813 -0.003813 +In 7.35364 7.35364 4.34346 0.001851 0.001851 -0.001457 +In 7.35364 4.34346 7.35364 0.001851 -0.001457 0.001851 +In 4.34346 7.35364 7.35364 -0.001457 0.001851 0.001851 +In 1.36143 1.36143 10.19691 0.004864 0.004864 0.007479 +In 1.36143 10.19691 1.36143 0.004864 0.007479 0.004864 +In 10.19691 1.36143 1.36143 0.007479 0.004864 0.004864 +In 1.48987 7.32435 4.36618 0.006512 0.001054 0.009869 +In 1.48987 4.36618 7.32435 0.006512 0.009869 0.001054 +In 7.32435 1.48987 4.36618 0.001054 0.006512 0.009869 +In 4.36618 1.48987 7.32435 0.009869 0.006512 0.001054 +In 7.32435 4.36618 1.48987 0.001054 0.009869 0.006512 +In 4.36618 7.32435 1.48987 0.009869 0.001054 0.006512 +In 10.2702 4.35635 4.35635 0.006721 0.009535 0.009535 +In 4.35635 10.2702 4.35635 0.009535 0.006721 0.009535 +In 4.35635 4.35635 10.2702 0.009535 0.009535 0.006721 +In 1.46073 1.46073 4.38928 -0.002925 -0.002925 0.004807 +In 1.46073 4.38928 1.46073 -0.002925 0.004807 -0.002925 +In 4.38928 1.46073 1.46073 0.004807 -0.002925 -0.002925 +In 4.38568 4.38568 4.38568 0.025506 0.025506 0.025506 +P 11.50562 11.50562 9.00277 -0.010044 -0.010044 -0.010133 +P 11.50562 9.00277 11.50562 -0.010044 -0.010133 -0.010044 +P 9.00277 11.50562 11.50562 -0.010133 -0.010044 -0.010044 +P 0.06273 8.86083 5.84971 0.005361 -0.007395 0.001243 +P 0.06273 5.84971 8.86083 0.005361 0.001243 -0.007395 +P 8.86083 0.06273 5.84971 -0.007395 0.005361 0.001243 +P 8.86083 5.84971 0.06273 -0.007395 0.001243 0.005361 +P 5.84971 0.06273 8.86083 0.001243 0.005361 -0.007395 +P 5.84971 8.86083 0.06273 0.001243 -0.007395 0.005361 +P 8.76123 5.8369 5.8369 -0.014387 -0.010221 -0.010221 +P 5.8369 8.76123 5.8369 -0.010221 -0.014387 -0.010221 +P 5.8369 5.8369 8.76123 -0.010221 -0.010221 -0.014387 +P 2.88779 8.79706 8.79706 -0.004676 -0.00871 -0.00871 +P 8.79706 2.88779 8.79706 -0.00871 -0.004676 -0.00871 +P 8.79706 8.79706 2.88779 -0.00871 -0.00871 -0.004676 +P 2.91172 0.008 0.008 -0.009926 0.001566 0.001566 +P 0.008 2.91172 0.008 0.001566 -0.009926 0.001566 +P 0.008 0.008 2.91172 0.001566 0.001566 -0.009926 +P 2.91872 11.70728 5.87221 0.010618 -0.002469 -0.000655 +P 11.70728 2.91872 5.87221 -0.002469 0.010618 -0.000655 +P 2.91872 5.87221 11.70728 0.010618 -0.000655 -0.002469 +P 11.70728 5.87221 2.91872 -0.002469 -0.000655 0.010618 +P 5.87221 2.91872 11.70728 -0.000655 0.010618 -0.002469 +P 5.87221 11.70728 2.91872 -0.000655 -0.002469 0.010618 +P 2.93591 5.86281 5.86281 0.010535 -0.006928 -0.006928 +P 5.86281 2.93591 5.86281 -0.006928 0.010535 -0.006928 +P 5.86281 5.86281 2.93591 -0.006928 -0.006928 0.010535 +P 2.89392 2.89392 8.82022 0.008572 0.008572 -0.019944 +P 2.89392 8.82022 2.89392 0.008572 -0.019944 0.008572 +P 8.82022 2.89392 2.89392 -0.019944 0.008572 0.008572 +P 2.92565 2.92565 2.92565 0.014391 0.014391 0.014391 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.83825969 stress="-25.64986 7.11049 1.68105 7.11049 -25.64986 1.68105 1.68105 1.68105 -22.07783" pbc="T T T" +In 9.87025 7.65155 7.42751 0.068133 -0.021298 -0.033433 +In 7.65155 9.87025 7.42751 -0.021298 0.068133 -0.033433 +In 7.1911 7.1911 10.33586 -0.032182 -0.032182 0.063216 +In 1.34998 10.32932 7.40942 0.06803 -0.049107 0.034198 +In 1.30052 7.4731 10.26754 0.047045 0.034105 0.038324 +In 10.32932 1.34998 7.40942 -0.049107 0.06803 0.034198 +In 10.30741 7.46537 1.40583 -0.014364 -0.011507 0.036317 +In 7.4731 1.30052 10.26754 0.034105 0.047045 0.038324 +In 7.46537 10.30741 1.40583 -0.011507 -0.014364 0.036317 +In 10.26448 10.26448 4.39111 0.014256 0.014256 -0.009866 +In 10.24814 4.43854 10.20331 0.139783 -0.368768 0.175538 +In 4.43854 10.24814 10.20331 -0.368768 0.139783 0.175538 +In 7.28561 7.28561 4.36149 0.240788 0.240788 0.143408 +In 7.33971 4.38362 7.28047 0.231061 -0.221981 0.249977 +In 4.38362 7.33971 7.28047 -0.221981 0.231061 0.249977 +In 1.36774 1.36774 10.1811 0.076528 0.076528 0.062413 +In 1.38162 10.2292 1.39202 0.069299 -0.013573 0.003044 +In 10.2292 1.38162 1.39202 -0.013573 0.069299 0.003044 +In 1.40065 7.35071 4.45079 0.068664 0.077169 -0.285391 +In 1.34883 4.51685 7.35002 0.140386 -0.436516 0.114292 +In 7.35071 1.40065 4.45079 0.077169 0.068664 -0.285391 +In 4.51685 1.34883 7.35002 -0.436516 0.140386 0.114292 +In 7.32151 4.40393 1.46103 0.024274 -0.331824 -0.105877 +In 4.40393 7.32151 1.46103 -0.331824 0.024274 -0.105877 +In 10.23391 4.42639 4.41616 0.084472 -0.231638 -0.158544 +In 4.42639 10.23391 4.41616 -0.231638 0.084472 -0.158544 +In 4.37691 4.37691 10.24949 -0.157585 -0.157585 0.168746 +In 1.46914 1.46914 4.40045 0.106582 0.106582 -0.00093 +In 1.45316 4.4259 1.44172 0.064143 -0.181141 0.056338 +In 4.4259 1.45316 1.44172 -0.181141 0.064143 0.056338 +In 4.38157 4.38157 4.38203 -0.020157 -0.020157 0.314429 +P 11.48905 11.48905 9.03421 0.076737 0.076737 -0.094786 +P 11.46878 9.07456 11.54557 0.096492 -0.07462 0.014722 +P 9.07456 11.46878 11.54557 -0.07462 0.096492 0.014722 +P 11.63744 8.80758 5.93158 -0.007501 -0.01005 0.012503 +P 11.52563 6.06044 8.74043 0.002265 -0.013067 -0.012891 +P 8.80758 11.63744 5.93158 -0.01005 -0.007501 0.012503 +P 8.825 5.89337 0.01467 -0.009594 0.013634 -0.008704 +P 6.06044 11.52563 8.74043 -0.013067 0.002265 -0.012891 +P 5.89337 8.825 0.01467 0.013634 -0.009594 -0.008704 +P 8.77191 5.9069 5.87133 0.01546 -0.031536 -0.000424 +P 5.9069 8.77191 5.87133 -0.031536 0.01546 -0.000424 +P 5.83361 5.83361 8.73249 0.002696 0.002696 0.010766 +P 2.8778 8.81517 8.78884 0.252323 -0.110837 -0.14068 +P 8.81517 2.8778 8.78884 -0.110837 0.252323 -0.14068 +P 8.78546 8.78546 2.94888 -0.032809 -0.032809 0.000676 +P 2.90795 0.01506 0.003 0.317801 -0.160635 -0.221039 +P 0.01506 2.90795 0.003 -0.160635 0.317801 -0.221039 +P 0.01889 0.01889 2.93888 -0.023454 -0.023454 -0.064413 +P 2.891 11.69927 5.8854 0.348074 -0.059855 0.05769 +P 11.69927 2.891 5.8854 -0.059855 0.348074 0.05769 +P 2.84414 5.93269 11.66314 0.359648 -0.059864 -0.014431 +P 11.69119 5.89607 2.89134 -0.032848 0.033036 0.218223 +P 5.93269 2.84414 11.66314 -0.059864 0.359648 -0.014431 +P 5.89607 11.69119 2.89134 0.033036 -0.032848 0.218223 +P 2.89655 5.87992 5.87345 0.110749 -0.194967 -0.190296 +P 5.87992 2.89655 5.87345 -0.194967 0.110749 -0.190296 +P 5.85527 5.85527 2.93113 -0.236524 -0.236524 -0.246027 +P 2.89525 2.89525 8.79662 0.063307 0.063307 -0.402271 +P 2.89483 8.80318 2.89718 0.04135 -0.077586 0.299455 +P 8.80318 2.89483 2.89718 -0.077586 0.04135 0.299455 +P 2.938 2.938 2.92547 -0.060905 -0.060905 -0.22318 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08754345 stress="-22.28714 5.34728 1.90135 5.34728 -22.28714 1.90135 1.90135 1.90135 -19.44845" pbc="T T T" +In 9.91936 7.60379 7.39506 -0.018884 0.027588 -0.023165 +In 7.60379 9.91936 7.39506 0.027588 -0.018884 -0.023165 +In 7.13734 7.13734 10.39037 -0.016046 -0.016046 0.019554 +In 1.38976 10.30503 7.39803 0.000301 -0.005413 -0.009691 +In 1.3391 7.43028 10.27183 0.009319 -0.014348 -0.000865 +In 10.30503 1.38976 7.39803 -0.005413 0.000301 -0.009691 +In 10.30203 7.44613 1.41828 0.00594 -0.011808 0.003787 +In 7.43028 1.3391 10.27183 -0.014348 0.009319 -0.000865 +In 7.44613 10.30203 1.41828 -0.011808 0.00594 0.003787 +In 10.28042 10.28042 4.38072 0.004025 0.004025 0.000703 +In 10.26608 4.40811 10.21118 -0.009329 0.003917 -0.002573 +In 4.40811 10.26608 10.21118 0.003917 -0.009329 -0.002573 +In 7.28482 7.28482 4.36114 0.015425 0.015425 0.001238 +In 7.34894 4.35419 7.30454 0.002964 0.001805 -0.010392 +In 4.35419 7.34894 7.30454 0.001805 0.002964 -0.010392 +In 1.4067 1.4067 10.20354 0.007765 0.007765 -0.004306 +In 1.42267 10.23653 1.4015 0.010528 -0.015168 0.00871 +In 10.23653 1.42267 1.4015 -0.015168 0.010528 0.00871 +In 1.41542 7.3406 4.42662 -0.003007 -0.002695 -0.005962 +In 1.38703 4.46206 7.35889 -0.001634 -0.003273 -0.012734 +In 7.3406 1.41542 4.42662 -0.002695 -0.003007 -0.005962 +In 4.46206 1.38703 7.35889 -0.003273 -0.001634 -0.012734 +In 7.32205 4.35185 1.45546 0.011384 0.004342 0.009913 +In 4.35185 7.32205 1.45546 0.004342 0.011384 0.009913 +In 10.24761 4.4039 4.40181 -0.007014 0.005042 -0.00867 +In 4.4039 10.24761 4.40181 0.005042 -0.007014 -0.00867 +In 4.35266 4.35266 10.24837 0.001548 0.001548 -0.012933 +In 1.48511 1.48511 4.42073 -0.01242 -0.01242 -0.002506 +In 1.46577 4.41382 1.4537 -0.01778 0.000923 0.006583 +In 4.41382 1.46577 1.4537 0.000923 -0.01778 0.006583 +In 4.37794 4.37794 4.40367 0.009871 0.009871 0.001337 +P 11.56602 11.56602 8.96829 -0.003966 -0.003966 -0.008881 +P 11.55186 9.00816 11.58023 0.001128 -0.013182 0.012473 +P 9.00816 11.55186 11.58023 -0.013182 0.001128 0.012473 +P 11.65968 8.80746 5.91391 0.00042 -0.003466 -0.011974 +P 11.56212 6.02001 8.73917 -0.002539 -0.001536 -0.003102 +P 8.80746 11.65968 5.91391 -0.003466 0.00042 -0.011974 +P 8.82589 5.86657 0.022 0.007355 -0.006562 0.007507 +P 6.02001 11.56212 8.73917 -0.001536 -0.002539 -0.003102 +P 5.86657 8.82589 0.022 -0.006562 0.007355 0.007507 +P 8.76634 5.87567 5.8606 -0.00325 0.007114 -0.007398 +P 5.87567 8.76634 5.8606 0.007114 -0.00325 -0.007398 +P 5.8167 5.8167 8.73034 0.005689 0.005689 0.013234 +P 2.90211 8.79747 8.79065 0.009149 -0.003587 0.001836 +P 8.79747 2.90211 8.79065 -0.003587 0.009149 0.001836 +P 8.78726 8.78726 2.95044 -0.006276 -0.006276 0.002379 +P 2.94598 0.01426 -0.0141 0.007177 -0.011055 0.007992 +P 0.01426 2.94598 -0.0141 -0.011055 0.007177 0.007992 +P 0.03891 0.03891 2.92318 -0.015466 -0.015466 -0.001452 +P 2.92824 11.70071 5.8885 0.007374 -0.009867 -0.006915 +P 11.70071 2.92824 5.8885 -0.009867 0.007374 -0.006915 +P 2.88374 5.89409 11.6612 0.009712 -0.00059 0.016687 +P 11.69538 5.88444 2.90986 -0.004183 0.002098 0.014266 +P 5.89409 2.88374 11.6612 -0.00059 0.009712 0.016687 +P 5.88444 11.69538 2.90986 0.002098 -0.004183 0.014266 +P 2.90272 5.85391 5.86104 -0.002374 0.0176 -0.002875 +P 5.85391 2.90272 5.86104 0.0176 -0.002374 -0.002875 +P 5.82567 5.82567 2.89361 0.008864 0.008864 -0.002323 +P 2.90306 2.90306 8.75288 0.011544 0.011544 0.010835 +P 2.89838 8.79601 2.93531 0.008872 0.000766 0.004295 +P 8.79601 2.89838 2.93531 0.000766 0.008872 0.004295 +P 2.93274 2.93274 2.9149 -0.000833 -0.000833 0.007656 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08774044 stress="-22.17388 5.30826 1.88775 5.30826 -22.17388 1.88775 1.88775 1.88775 -19.33647" pbc="T T T" +In 9.9199 7.60292 7.39315 -0.018875 0.033866 -0.019829 +In 7.60292 9.9199 7.39315 0.033866 -0.018875 -0.019829 +In 7.13585 7.13585 10.39396 -0.024603 -0.024603 -0.002863 +In 1.39063 10.30385 7.39741 -0.00338 -0.00025 -0.009162 +In 1.34035 7.42911 10.27184 0.005648 -0.01885 0.000715 +In 10.30385 1.39063 7.39741 -0.00025 -0.00338 -0.009162 +In 10.3007 7.4465 1.41928 0.01567 -0.019098 -0.001473 +In 7.42911 1.34035 10.27184 -0.01885 0.005648 0.000715 +In 7.4465 10.3007 1.41928 -0.019098 0.01567 -0.001473 +In 10.27983 10.27983 4.37976 0.012115 0.012115 0.004763 +In 10.26597 4.40846 10.21028 -0.008212 0.000917 0.00735 +In 4.40846 10.26597 10.21028 0.000917 -0.008212 0.00735 +In 7.28536 7.28536 4.35994 0.012564 0.012564 0.008005 +In 7.34846 4.35446 7.30434 0.010843 0.001029 -0.009544 +In 4.35446 7.34846 7.30434 0.001029 0.010843 -0.009544 +In 1.40699 1.40699 10.20468 0.010914 0.010914 -0.010271 +In 1.42315 10.23605 1.4024 0.011688 -0.010178 0.005079 +In 10.23605 1.42315 1.4024 -0.010178 0.011688 0.005079 +In 1.41575 7.34098 4.42692 -0.005506 -0.008856 -0.010108 +In 1.3877 4.46196 7.35798 -0.0083 -0.004128 -0.010559 +In 7.34098 1.41575 4.42692 -0.008856 -0.005506 -0.010108 +In 4.46196 1.3877 7.35798 -0.004128 -0.0083 -0.010559 +In 7.32235 4.35236 1.45652 0.007202 -0.001564 0.003062 +In 4.35236 7.32235 1.45652 -0.001564 0.007202 0.003062 +In 10.24652 4.40416 4.40237 0.000754 0.004782 -0.014541 +In 4.40416 10.24652 4.40237 0.004782 0.000754 -0.014541 +In 4.35308 4.35308 10.24871 0.001699 0.001699 -0.018755 +In 1.4848 1.4848 4.42054 -0.012638 -0.012638 -0.005109 +In 1.46628 4.41302 1.45438 -0.023417 0.005714 0.006845 +In 4.41302 1.46628 1.45438 0.005714 -0.023417 0.006845 +In 4.37807 4.37807 4.40234 0.014051 0.014051 0.014159 +P 11.56757 11.56757 8.96634 -0.005026 -0.005026 -0.008081 +P 11.55406 9.00588 11.58181 -0.002904 -0.011095 0.009788 +P 9.00588 11.55406 11.58181 -0.011095 -0.002904 0.009788 +P 11.65954 8.80826 5.91268 0.002785 -0.009156 -0.007274 +P 11.56107 6.01995 8.73899 0.010677 2.3e-5 -0.008501 +P 8.80826 11.65954 5.91268 -0.009156 0.002785 -0.007274 +P 8.82543 5.86652 0.0223 0.016118 -0.012025 0.011165 +P 6.01995 11.56107 8.73899 2.3e-5 0.010677 -0.008501 +P 5.86652 8.82543 0.0223 -0.012025 0.016118 0.011165 +P 8.76595 5.87586 5.85993 -0.007911 0.005816 -0.005565 +P 5.87586 8.76595 5.85993 0.005816 -0.007911 -0.005565 +P 5.81648 5.81648 8.72873 0.013073 0.013073 0.036439 +P 2.90229 8.79728 8.79101 0.011481 -0.009005 -0.003307 +P 8.79728 2.90229 8.79101 -0.009005 0.011481 -0.003307 +P 8.78773 8.78773 2.9509 -0.011851 -0.011851 0.000447 +P 2.94637 0.01441 -0.01368 0.00624 -0.017136 0.006285 +P 0.01441 2.94637 -0.01368 -0.017136 0.00624 0.006285 +P 0.03854 0.03854 2.92318 -0.013688 -0.013688 -0.004513 +P 2.92784 11.70029 5.88744 0.013584 -0.00754 -0.000207 +P 11.70029 2.92784 5.88744 -0.00754 0.013584 -0.000207 +P 2.88439 5.89264 11.66211 0.010742 0.010367 0.017341 +P 11.69503 5.88419 2.9098 -0.001609 0.003534 0.018411 +P 5.89264 2.88439 11.66211 0.010367 0.010742 0.017341 +P 5.88419 11.69503 2.9098 0.003534 -0.001609 0.018411 +P 2.90376 5.85406 5.86095 -0.008741 0.016519 -0.008147 +P 5.85406 2.90376 5.86095 0.016519 -0.008741 -0.008147 +P 5.82587 5.82587 2.89385 0.010825 0.010825 -0.003696 +P 2.90385 2.90385 8.75274 0.005754 0.005754 0.013549 +P 2.89866 8.79596 2.93541 0.009571 -0.000863 0.007749 +P 8.79596 2.89866 2.93541 -0.000863 0.009571 0.007749 +P 2.93336 2.93336 2.91583 -0.010165 -0.010165 0.004784 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08974852 stress="-22.04338 5.47033 1.8783 5.47033 -22.04338 1.8783 1.8783 1.8783 -19.10618" pbc="T T T" +In 9.91854 7.6055 7.38845 -0.011531 0.026243 -0.003051 +In 7.6055 9.91854 7.38845 0.026243 -0.011531 -0.003051 +In 7.13116 7.13116 10.3984 -0.007433 -0.007433 0.023316 +In 1.39139 10.30226 7.39558 -0.000436 0.000379 -0.001062 +In 1.34262 7.42548 10.27193 0.001106 -0.012669 0.000833 +In 10.30226 1.39139 7.39558 0.000379 -0.000436 -0.001062 +In 10.30067 7.4449 1.42044 0.012513 -0.013421 0.00309 +In 7.42548 1.34262 10.27193 -0.012669 0.001106 0.000833 +In 7.4449 10.30067 1.42044 -0.013421 0.012513 0.00309 +In 10.28039 10.28039 4.37902 0.001881 0.001881 0.004298 +In 10.26491 4.40902 10.2099 0.001515 0.000733 0.001999 +In 4.40902 10.26491 10.2099 0.000733 0.001515 0.001999 +In 7.28745 7.28745 4.35924 -0.003094 -0.003094 0.004653 +In 7.34901 4.35493 7.30302 0.007448 0.006948 0.000787 +In 4.35493 7.34901 7.30302 0.006948 0.007448 0.000787 +In 1.40858 1.40858 10.20505 0.000599 0.000599 -0.003523 +In 1.42507 10.23431 1.40416 0.002752 -0.004364 -0.001316 +In 10.23431 1.42507 1.40416 -0.004364 0.002752 -0.001316 +In 1.41559 7.34051 4.42621 -0.001939 -0.00096 -0.009628 +In 1.38767 4.46138 7.35561 -0.004852 0.001292 -0.000114 +In 7.34051 1.41559 4.42621 -0.00096 -0.001939 -0.009628 +In 4.46138 1.38767 7.35561 0.001292 -0.004852 -0.000114 +In 7.32353 4.35288 1.45825 0.000742 -0.000339 -0.001055 +In 4.35288 7.32353 1.45825 -0.000339 0.000742 -0.001055 +In 10.24518 4.40503 4.4015 0.003393 0.006025 -0.002994 +In 4.40503 10.24518 4.4015 0.006025 0.003393 -0.002994 +In 4.35382 4.35382 10.24711 0.003859 0.003859 0.006085 +In 1.48301 1.48301 4.41972 -0.010199 -0.010199 -0.000507 +In 1.46439 4.41259 1.45603 -0.009977 0.006427 0.005783 +In 4.41259 1.46439 1.45603 0.006427 -0.009977 0.005783 +In 4.37978 4.37978 4.40213 0.008093 0.008093 0.012564 +P 11.56907 11.56907 8.96287 0.00234 0.00234 -0.000791 +P 11.55665 9.00165 11.58498 0.003862 -0.007669 0.001178 +P 9.00165 11.55665 11.58498 -0.007669 0.003862 0.001178 +P 11.65965 8.80831 5.91027 0.008891 -0.008408 -0.003458 +P 11.56085 6.01989 8.73783 0.005631 0.004611 -0.014504 +P 8.80831 11.65965 5.91027 -0.008408 0.008891 -0.003458 +P 8.8266 5.86514 0.02392 0.002963 -0.002707 0.004947 +P 6.01989 11.56085 8.73783 0.004611 0.005631 -0.014504 +P 5.86514 8.8266 0.02392 -0.002707 0.002963 0.004947 +P 8.76457 5.87675 5.85843 0.001361 2.7e-5 -0.000695 +P 5.87675 8.76457 5.85843 2.7e-5 0.001361 -0.000695 +P 5.81762 5.81762 8.73061 0.002627 0.002627 0.000427 +P 2.90379 8.79603 8.79112 -0.002043 -0.00625 -0.005201 +P 8.79603 2.90379 8.79112 -0.00625 -0.002043 -0.005201 +P 8.78706 8.78706 2.95154 0.002262 0.002262 -0.013554 +P 2.94758 0.01273 -0.01243 -0.005181 -0.010655 -0.004145 +P 0.01273 2.94758 -0.01243 -0.010655 -0.005181 -0.004145 +P 0.03654 0.03654 2.92267 0.001116 0.001116 -0.016205 +P 2.9288 11.6989 5.88601 0.004519 -0.002699 -0.00136 +P 11.6989 2.9288 5.88601 -0.002699 0.004519 -0.00136 +P 2.88642 5.89186 11.66521 0.002761 0.004492 0.009939 +P 11.69438 5.88424 2.91176 0.001027 0.001265 0.00862 +P 5.89186 2.88642 11.66521 0.004492 0.002761 0.009939 +P 5.88424 11.69438 2.91176 0.001265 0.001027 0.00862 +P 2.90416 5.85607 5.85993 -0.007178 -0.000343 -0.003624 +P 5.85607 2.90416 5.85993 -0.000343 -0.007178 -0.003624 +P 5.82731 5.82731 2.89376 0.011084 0.011084 0.000806 +P 2.90553 2.90553 8.75404 -0.003644 -0.003644 -0.01055 +P 2.90009 8.7958 2.93639 0.000146 -0.006136 0.010936 +P 8.7958 2.90009 2.93639 -0.006136 0.000146 0.010936 +P 2.93308 2.93308 2.91759 -0.008808 -0.008808 0.001166 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09020278 stress="-21.9594 5.5718 1.87264 5.5718 -21.9594 1.87264 1.87264 1.87264 -18.96025" pbc="T T T" +In 9.91768 7.60713 7.38548 -0.006968 0.021466 0.007503 +In 7.60713 9.91768 7.38548 0.021466 -0.006968 0.007503 +In 7.12821 7.12821 10.4012 0.003643 0.003643 0.03981 +In 1.39188 10.30126 7.39443 0.001401 0.00076 0.004035 +In 1.34405 7.42319 10.27198 -0.001782 -0.008733 0.000994 +In 10.30126 1.39188 7.39443 0.00076 0.001401 0.004035 +In 10.30065 7.44388 1.42117 0.010453 -0.009746 0.005938 +In 7.42319 1.34405 10.27198 -0.008733 -0.001782 0.000994 +In 7.44388 10.30065 1.42117 -0.009746 0.010453 0.005938 +In 10.28074 10.28074 4.37855 -0.004686 -0.004686 0.004081 +In 10.26425 4.40937 10.20966 0.007733 0.000572 -0.001391 +In 4.40937 10.26425 10.20966 0.000572 0.007733 -0.001391 +In 7.28877 7.28877 4.35879 -0.013146 -0.013146 0.002564 +In 7.34936 4.35523 7.3022 0.005303 0.010656 0.007338 +In 4.35523 7.34936 7.3022 0.010656 0.005303 0.007338 +In 1.40959 1.40959 10.20529 -0.005875 -0.005875 0.000747 +In 1.42629 10.23321 1.40527 -0.003011 -0.00073 -0.005416 +In 10.23321 1.42629 1.40527 -0.00073 -0.003011 -0.005416 +In 1.41549 7.34021 4.42576 0.000357 0.004093 -0.009277 +In 1.38766 4.46101 7.35411 -0.002644 0.004755 0.006616 +In 7.34021 1.41549 4.42576 0.004093 0.000357 -0.009277 +In 4.46101 1.38766 7.35411 0.004755 -0.002644 0.006616 +In 7.32428 4.3532 1.45934 -0.003363 0.000404 -0.003712 +In 4.3532 7.32428 1.45934 0.000404 -0.003363 -0.003712 +In 10.24433 4.40558 4.40096 0.005037 0.006809 0.00438 +In 4.40558 10.24433 4.40096 0.006809 0.005037 0.00438 +In 4.35428 4.35428 10.2461 0.005272 0.005272 0.022014 +In 1.48188 1.48188 4.41921 -0.008634 -0.008634 0.002375 +In 1.46319 4.41232 1.45706 -0.0014 0.006902 0.00503 +In 4.41232 1.46319 1.45706 0.006902 -0.0014 0.00503 +In 4.38087 4.38087 4.40199 0.00429 0.00429 0.011509 +P 11.57002 11.57002 8.96068 0.006952 0.006952 0.003789 +P 11.55828 8.99898 11.58698 0.008161 -0.005507 -0.00432 +P 8.99898 11.55828 11.58698 -0.005507 0.008161 -0.00432 +P 11.65972 8.80834 5.90874 0.012746 -0.007906 -0.001067 +P 11.56071 6.01984 8.73709 0.002578 0.007434 -0.018212 +P 8.80834 11.65972 5.90874 -0.007906 0.012746 -0.001067 +P 8.82734 5.86427 0.02495 -0.005315 0.003125 0.000994 +P 6.01984 11.56071 8.73709 0.007434 0.002578 -0.018212 +P 5.86427 8.82734 0.02495 0.003125 -0.005315 0.000994 +P 8.7637 5.87731 5.85749 0.007179 -0.003637 0.002407 +P 5.87731 8.7637 5.85749 -0.003637 0.007179 0.002407 +P 5.81834 5.81834 8.7318 -0.00401 -0.00401 -0.022435 +P 2.90473 8.79525 8.79118 -0.010553 -0.004555 -0.006393 +P 8.79525 2.90473 8.79118 -0.004555 -0.010553 -0.006393 +P 8.78664 8.78664 2.95195 0.011295 0.011295 -0.022492 +P 2.94833 0.01167 -0.01164 -0.012325 -0.006621 -0.010722 +P 0.01167 2.94833 -0.01164 -0.006621 -0.012325 -0.010722 +P 0.03528 0.03528 2.92235 0.01051 0.01051 -0.02371 +P 2.9294 11.69802 5.88512 -0.001209 0.00035 -0.002106 +P 11.69802 2.9294 5.88512 0.00035 -0.001209 -0.002106 +P 2.8877 5.89137 11.66717 -0.00227 0.000759 0.00529 +P 11.69398 5.88428 2.91299 0.002712 -0.000182 0.002407 +P 5.89137 2.8877 11.66717 0.000759 -0.00227 0.00529 +P 5.88428 11.69398 2.91299 -0.000182 0.002712 0.002407 +P 2.90442 5.85734 5.85928 -0.006173 -0.010998 -0.00079 +P 5.85734 2.90442 5.85928 -0.010998 -0.006173 -0.00079 +P 5.82822 5.82822 2.8937 0.011255 0.011255 0.003634 +P 2.90659 2.90659 8.75486 -0.009658 -0.009658 -0.02578 +P 2.90099 8.7957 2.937 -0.005852 -0.00949 0.012954 +P 8.7957 2.90099 2.937 -0.00949 -0.005852 0.012954 +P 2.9329 2.9329 2.9187 -0.007984 -0.007984 -0.001071 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09123718 stress="-21.88633 5.43896 1.78929 5.43896 -21.88633 1.78929 1.78929 1.78929 -18.86514" pbc="T T T" +In 9.91595 7.61143 7.38343 -0.003518 0.013502 0.008903 +In 7.61143 9.91595 7.38343 0.013502 -0.003518 0.008903 +In 7.12569 7.12569 10.40895 -0.010102 -0.010102 0.005517 +In 1.39254 10.30035 7.39377 0.001816 0.001931 0.00267 +In 1.34528 7.41981 10.27216 -0.002626 -0.001752 -0.003365 +In 10.30035 1.39254 7.39377 0.001931 0.001816 0.00267 +In 10.30192 7.44165 1.42264 0.006496 0.002783 -0.001461 +In 7.41981 1.34528 10.27216 -0.001752 -0.002626 -0.003365 +In 7.44165 10.30192 1.42264 0.002783 0.006496 -0.001461 +In 10.28051 10.28051 4.37859 0.003293 0.003293 -0.004358 +In 10.26454 4.4098 10.20925 0.004144 0.001461 -0.016855 +In 4.4098 10.26454 10.20925 0.001461 0.004144 -0.016855 +In 7.28847 7.28847 4.35867 0.006547 0.006547 0.001339 +In 7.35037 4.35685 7.30227 -0.002276 -0.006044 -0.002021 +In 4.35685 7.35037 7.30227 -0.006044 -0.002276 -0.002021 +In 1.40987 1.40987 10.20562 4.1e-5 4.1e-5 -0.00178 +In 1.42713 10.23201 1.40572 -0.000183 -0.006778 -0.004155 +In 10.23201 1.42713 1.40572 -0.006778 -0.000183 -0.004155 +In 1.41544 7.34042 4.42416 0.006655 -0.003902 0.006132 +In 1.38731 4.46123 7.35342 -0.001964 0.001107 0.000349 +In 7.34042 1.41544 4.42416 -0.003902 0.006655 0.006132 +In 4.46123 1.38731 7.35342 0.001107 -0.001964 0.000349 +In 7.32462 4.35357 1.45997 -0.001 -0.001919 0.005592 +In 4.35357 7.32462 1.45997 -0.001919 -0.001 0.005592 +In 10.24409 4.40698 4.40095 0.001473 -0.00354 0.008642 +In 4.40698 10.24409 4.40095 -0.00354 0.001473 0.008642 +In 4.35541 4.35541 10.24781 -0.007641 -0.007641 0.0029 +In 1.47967 1.47967 4.41899 -0.001415 -0.001415 0.002211 +In 1.46181 4.4129 1.45873 0.002276 -0.012468 -0.003795 +In 4.4129 1.46181 1.45873 -0.012468 0.002276 -0.003795 +In 4.38249 4.38249 4.40329 -0.007226 -0.007226 -0.00762 +P 11.57184 11.57184 8.95895 0.000769 0.000769 -0.001038 +P 11.56093 8.99561 11.58845 0.004367 -0.008988 -0.007895 +P 8.99561 11.56093 11.58845 -0.008988 0.004367 -0.007895 +P 11.66137 8.80739 5.90707 0.003551 0.003601 0.001764 +P 11.56089 6.02072 8.7341 -0.010078 0.006339 -0.004348 +P 8.80739 11.66137 5.90707 0.003601 0.003551 0.001764 +P 8.82743 5.86378 0.0261 0.008246 -0.00537 0.003374 +P 6.02072 11.56089 8.7341 0.006339 -0.010078 -0.004348 +P 5.86378 8.82743 0.0261 -0.00537 0.008246 0.003374 +P 8.76372 5.87743 5.85684 0.010305 0.008068 0.007177 +P 5.87743 8.76372 5.85684 0.008068 0.010305 0.007177 +P 5.81857 5.81857 8.73021 0.006776 0.006776 0.010413 +P 2.90438 8.79389 8.79046 -0.004369 0.00067 0.004546 +P 8.79389 2.90438 8.79046 0.00067 -0.004369 0.004546 +P 8.78761 8.78761 2.94957 -0.000231 -0.000231 -0.004122 +P 2.94757 0.00978 -0.01218 0.001362 0.008676 -0.002424 +P 0.00978 2.94757 -0.01218 0.008676 0.001362 -0.002424 +P 0.03532 0.03532 2.91909 0.001209 0.001209 -0.005431 +P 2.92986 11.69718 5.88395 -0.00495 0.00297 0.002345 +P 11.69718 2.92986 5.88395 0.00297 -0.00495 0.002345 +P 2.88871 5.89097 11.6698 -0.007913 -0.004198 -0.002755 +P 11.6939 5.88429 2.91453 0.001305 -0.004455 -0.004267 +P 5.89097 2.88871 11.6698 -0.004198 -0.007913 -0.002755 +P 5.88429 11.6939 2.91453 -0.004455 0.001305 -0.004267 +P 2.90391 5.85725 5.85854 0.001501 0.000644 0.006697 +P 5.85725 2.90391 5.85854 0.000644 0.001501 0.006697 +P 5.83054 5.83054 2.89409 -0.008751 -0.008751 -0.003123 +P 2.90646 2.90646 8.75249 -0.000218 -0.000218 0.000794 +P 2.90117 8.79442 2.93923 0.002163 0.003461 -0.004336 +P 8.79442 2.90117 2.93923 0.003461 0.002163 -0.004336 +P 2.93172 2.93172 2.91969 0.004367 0.004367 0.003271 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.091241 stress="-21.88441 5.43857 1.78859 5.43857 -21.88441 1.78859 1.78859 1.78859 -18.86237" pbc="T T T" +In 9.91593 7.61148 7.3834 -0.00352 0.01351 0.00887 +In 7.61148 9.91593 7.3834 0.01351 -0.00352 0.00887 +In 7.12566 7.12566 10.40904 -0.01033 -0.01033 0.005212 +In 1.39255 10.30033 7.39377 0.001847 0.001909 0.002627 +In 1.34529 7.41977 10.27217 -0.002616 -0.001722 -0.003412 +In 10.30033 1.39255 7.39377 0.001909 0.001847 0.002627 +In 10.30194 7.44163 1.42266 0.006464 0.002901 -0.001525 +In 7.41977 1.34529 10.27217 -0.001722 -0.002616 -0.003412 +In 7.44163 10.30194 1.42266 0.002901 0.006464 -0.001525 +In 10.2805 10.2805 4.37859 0.003372 0.003372 -0.004458 +In 10.26454 4.40981 10.20925 0.004118 0.001476 -0.017061 +In 4.40981 10.26454 10.20925 0.001476 0.004118 -0.017061 +In 7.28847 7.28847 4.35866 0.006767 0.006767 0.001312 +In 7.35039 4.35687 7.30227 -0.002342 -0.006213 -0.002127 +In 4.35687 7.35039 7.30227 -0.006213 -0.002342 -0.002127 +In 1.40988 1.40988 10.20563 0.000119 0.000119 -0.001806 +In 1.42715 10.23199 1.40572 -0.000126 -0.006874 -0.004134 +In 10.23199 1.42715 1.40572 -0.006874 -0.000126 -0.004134 +In 1.41544 7.34043 4.42414 0.006731 -0.003987 0.006282 +In 1.3873 4.46124 7.35342 -0.001965 0.001068 0.000258 +In 7.34043 1.41544 4.42414 -0.003987 0.006731 0.006282 +In 4.46124 1.3873 7.35342 0.001068 -0.001965 0.000258 +In 7.32462 4.35358 1.45998 -0.000961 -0.001932 0.005713 +In 4.35358 7.32462 1.45998 -0.001932 -0.000961 0.005713 +In 10.24409 4.40699 4.40095 0.00142 -0.003639 0.0087 +In 4.40699 10.24409 4.40095 -0.003639 0.00142 0.0087 +In 4.35542 4.35542 10.24783 -0.007769 -0.007769 0.002711 +In 1.47964 1.47964 4.41898 -0.001369 -0.001369 0.002198 +In 1.46179 4.4129 1.45876 0.002292 -0.012696 -0.003868 +In 4.4129 1.46179 1.45876 -0.012696 0.002292 -0.003868 +In 4.38251 4.38251 4.4033 -0.007337 -0.007337 -0.007818 +P 11.57186 11.57186 8.95893 0.000691 0.000691 -0.001085 +P 11.56097 8.99557 11.58847 0.004338 -0.009034 -0.007938 +P 8.99557 11.56097 11.58847 -0.009034 0.004338 -0.007938 +P 11.66139 8.80737 5.90705 0.00344 0.003741 0.00179 +P 11.56089 6.02073 8.73406 -0.010214 0.006314 -0.004174 +P 8.80737 11.66139 5.90705 0.003741 0.00344 0.00179 +P 8.82743 5.86377 0.02612 0.008393 -0.005472 0.003413 +P 6.02073 11.56089 8.73406 0.006314 -0.010214 -0.004174 +P 5.86377 8.82743 0.02612 -0.005472 0.008393 0.003413 +P 8.76372 5.87743 5.85683 0.010338 0.008206 0.007226 +P 5.87743 8.76372 5.85683 0.008206 0.010338 0.007226 +P 5.81857 5.81857 8.7302 0.006903 0.006903 0.010808 +P 2.90437 8.79388 8.79045 -0.004281 0.000726 0.004662 +P 8.79388 2.90437 8.79045 0.000726 -0.004281 0.004662 +P 8.78762 8.78762 2.94954 -0.000367 -0.000367 -0.003891 +P 2.94756 0.00975 -0.01219 0.001532 0.008854 -0.002324 +P 0.00975 2.94756 -0.01219 0.008854 0.001532 -0.002324 +P 0.03532 0.03532 2.91905 0.001105 0.001105 -0.005201 +P 2.92987 11.69717 5.88394 -0.004999 0.003 0.002399 +P 11.69717 2.92987 5.88394 0.003 -0.004999 0.002399 +P 2.88873 5.89096 11.66983 -0.00798 -0.004255 -0.00286 +P 11.6939 5.88429 2.91455 0.001286 -0.004505 -0.004351 +P 5.89096 2.88873 11.66983 -0.004255 -0.00798 -0.00286 +P 5.88429 11.6939 2.91455 -0.004505 0.001286 -0.004351 +P 2.9039 5.85725 5.85853 0.0016 0.000773 0.006776 +P 5.85725 2.9039 5.85853 0.000773 0.0016 0.006776 +P 5.83056 5.83056 2.8941 -0.008985 -0.008985 -0.003192 +P 2.90645 2.90645 8.75246 -0.000115 -0.000115 0.0011 +P 2.90117 8.79441 2.93926 0.002256 0.003609 -0.004544 +P 8.79441 2.90117 2.93926 0.003609 0.002256 -0.004544 +P 2.93171 2.93171 2.9197 0.004508 0.004508 0.003315 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09192708 stress="-21.8695 5.40471 1.77867 5.40471 -21.8695 1.77867 1.77867 1.77867 -18.83816" pbc="T T T" +In 9.91474 7.61502 7.38361 -0.001637 0.013848 0.005666 +In 7.61502 9.91474 7.38361 0.013848 -0.001637 0.005666 +In 7.12328 7.12328 10.41305 -0.006047 -0.006047 0.011886 +In 1.39306 10.30018 7.39381 -0.000249 0.001091 0.001246 +In 1.3455 7.41809 10.27182 -0.00101 -0.005065 -0.005001 +In 10.30018 1.39306 7.39381 0.001091 -0.000249 0.001246 +In 10.30329 7.44102 1.42311 0.001697 0.003243 -0.003452 +In 7.41809 1.3455 10.27182 -0.005065 -0.00101 -0.005001 +In 7.44102 10.30329 1.42311 0.003243 0.001697 -0.003452 +In 10.28082 10.28082 4.37805 0.004636 0.004636 -0.004472 +In 10.26518 4.41018 10.20695 0.001955 -0.001152 -0.006278 +In 4.41018 10.26518 10.20695 -0.001152 0.001955 -0.006278 +In 7.28918 7.28918 4.35877 0.004596 0.004596 -0.000877 +In 7.35053 4.3568 7.30204 0.001844 -0.000337 6.3e-5 +In 4.3568 7.35053 7.30204 -0.000337 0.001844 6.3e-5 +In 1.41001 1.41001 10.20554 0.002092 0.002092 -0.002371 +In 1.4275 10.23062 1.4054 0.002268 -0.002767 -0.007971 +In 10.23062 1.4275 1.4054 -0.002767 0.002268 -0.007971 +In 1.41625 7.34002 4.42422 0.00278 -0.004255 0.003674 +In 1.38691 4.46146 7.35315 -0.003166 0.000186 0.00013 +In 7.34002 1.41625 4.42422 -0.004255 0.00278 0.003674 +In 4.46146 1.38691 7.35315 0.000186 -0.003166 0.00013 +In 7.32465 4.3535 1.46097 -0.00097 -0.004506 -0.001395 +In 4.3535 7.32465 1.46097 -0.004506 -0.00097 -0.001395 +In 10.24417 4.40715 4.40203 0.000697 -0.00273 0.003945 +In 4.40715 10.24417 4.40203 -0.00273 0.000697 0.003945 +In 4.35494 4.35494 10.24891 -0.005355 -0.005355 -0.005818 +In 1.47851 1.47851 4.41916 0.002634 0.002634 -0.00417 +In 1.46148 4.41158 1.459 0.002385 -0.009259 -0.002584 +In 4.41158 1.46148 1.459 -0.009259 0.002385 -0.002584 +In 4.3823 4.3823 4.40289 -0.004046 -0.004046 -0.000472 +P 11.57273 11.57273 8.95804 -0.002171 -0.002171 -0.000601 +P 11.56265 8.99299 11.58812 0.000181 -0.001867 -0.005459 +P 8.99299 11.56265 11.58812 -0.001867 0.000181 -0.005459 +P 11.66253 8.80743 5.90655 -0.002709 0.006801 0.000652 +P 11.5597 6.02189 8.73224 -0.005349 0.006058 -0.002521 +P 8.80743 11.66253 5.90655 0.006801 -0.002709 0.000652 +P 8.82851 5.86288 0.02704 0.006132 -0.006989 -0.000761 +P 6.02189 11.5597 8.73224 0.006058 -0.005349 -0.002521 +P 5.86288 8.82851 0.02704 -0.006989 0.006132 -0.000761 +P 8.76501 5.8785 5.85745 0.002576 0.006579 0.008342 +P 5.8785 8.76501 5.85745 0.006579 0.002576 0.008342 +P 5.81953 5.81953 8.73085 -0.003005 -0.003005 0.008658 +P 2.90369 8.79338 8.79072 0.000706 -0.000151 0.00181 +P 8.79338 2.90369 8.79072 -0.000151 0.000706 0.00181 +P 8.78799 8.78799 2.94803 -0.000431 -0.000431 0.002778 +P 2.94742 0.01003 -0.01271 0.002964 -0.000264 -0.00467 +P 0.01003 2.94742 -0.01271 -0.000264 0.002964 -0.00467 +P 0.03547 0.03547 2.91699 -0.002377 -0.002377 -5.1e-5 +P 2.92945 11.69718 5.88373 -0.002634 0.003254 0.005203 +P 11.69718 2.92945 5.88373 0.003254 -0.002634 0.005203 +P 2.88817 5.89026 11.67061 -0.003531 -0.002137 -0.002176 +P 11.69403 5.88374 2.91467 0.005179 -0.006136 0.000562 +P 5.89026 2.88817 11.67061 -0.002137 -0.003531 -0.002176 +P 5.88374 11.69403 2.91467 -0.006136 0.005179 0.000562 +P 2.90388 5.85731 5.85905 0.006272 -0.002957 0.002565 +P 5.85731 2.90388 5.85905 -0.002957 0.006272 0.002565 +P 5.83045 5.83045 2.89387 -0.005252 -0.005252 0.005265 +P 2.90638 2.90638 8.75157 0.002001 0.002001 0.006589 +P 2.90153 8.7943 2.93966 0.002548 0.005829 -0.001163 +P 8.7943 2.90153 2.93966 0.005829 0.002548 -0.001163 +P 2.93176 2.93176 2.92054 -0.002519 -0.002519 0.002802 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09232121 stress="-21.85087 5.3634 1.7665 5.3634 -21.85087 1.7665 1.7665 1.7665 -18.80742" pbc="T T T" +In 9.91329 7.61936 7.38387 0.000974 0.013763 0.001563 +In 7.61936 9.91329 7.38387 0.013763 0.000974 0.001563 +In 7.12037 7.12037 10.41796 -0.000759 -0.000759 0.020048 +In 1.39369 10.29998 7.39386 -0.00289 5.5e-5 -0.000445 +In 1.34575 7.41603 10.27139 0.000996 -0.00908 -0.006947 +In 10.29998 1.39369 7.39386 5.5e-5 -0.00289 -0.000445 +In 10.30495 7.44028 1.42366 -0.004339 0.003697 -0.005836 +In 7.41603 1.34575 10.27139 -0.00908 0.000996 -0.006947 +In 7.44028 10.30495 1.42366 0.003697 -0.004339 -0.005836 +In 10.28122 10.28122 4.37739 0.006094 0.006094 -0.00442 +In 10.26596 4.41063 10.20413 -0.000829 -0.004424 0.007175 +In 4.41063 10.26596 10.20413 -0.004424 -0.000829 0.007175 +In 7.29005 7.29005 4.3589 0.001848 0.001848 -0.003612 +In 7.35071 4.35671 7.30176 0.00695 0.00693 0.002838 +In 4.35671 7.35071 7.30176 0.00693 0.00695 0.002838 +In 1.41018 1.41018 10.20545 0.004481 0.004481 -0.003028 +In 1.42793 10.22894 1.40501 0.005165 0.002399 -0.012623 +In 10.22894 1.42793 1.40501 0.002399 0.005165 -0.012623 +In 1.41724 7.33952 4.42433 -0.002168 -0.004545 0.000397 +In 1.38643 4.46174 7.35282 -0.004566 -0.000937 2.8e-5 +In 7.33952 1.41724 4.42433 -0.004545 -0.002168 0.000397 +In 4.46174 1.38643 7.35282 -0.000937 -0.004566 2.8e-5 +In 7.32468 4.35341 1.46218 -0.000931 -0.007589 -0.010255 +In 4.35341 7.32468 1.46218 -0.007589 -0.000931 -0.010255 +In 10.24426 4.40733 4.40335 -0.000203 -0.001584 -0.00203 +In 4.40733 10.24426 4.40335 -0.001584 -0.000203 -0.00203 +In 4.35436 4.35436 10.25023 -0.002325 -0.002325 -0.016317 +In 1.47713 1.47713 4.41938 0.007617 0.007617 -0.011981 +In 1.46109 4.40995 1.4593 0.002515 -0.004832 -0.001007 +In 4.40995 1.46109 1.4593 -0.004832 0.002515 -0.001007 +In 4.38205 4.38205 4.40239 0.000106 0.000106 0.008654 +P 11.5738 11.5738 8.95695 -0.00568 -0.00568 3.6e-5 +P 11.56472 8.98983 11.5877 -0.004904 0.006964 -0.002372 +P 8.98983 11.56472 11.5877 0.006964 -0.004904 -0.002372 +P 11.66393 8.80749 5.90594 -0.010301 0.010537 -0.000648 +P 11.55824 6.02332 8.73001 0.000648 0.005737 -0.000408 +P 8.80749 11.66393 5.90594 0.010537 -0.010301 -0.000648 +P 8.82984 5.86178 0.02817 0.003215 -0.008809 -0.005875 +P 6.02332 11.55824 8.73001 0.005737 0.000648 -0.000408 +P 5.86178 8.82984 0.02817 -0.008809 0.003215 -0.005875 +P 8.76659 5.87981 5.8582 -0.006932 0.004602 0.009708 +P 5.87981 8.76659 5.8582 0.004602 -0.006932 0.009708 +P 5.8207 5.8207 8.73165 -0.015052 -0.015052 0.005973 +P 2.90285 8.79277 8.79104 0.006855 -0.001178 -0.001726 +P 8.79277 2.90285 8.79104 -0.001178 0.006855 -0.001726 +P 8.78846 8.78846 2.94618 -0.000492 -0.000492 0.010987 +P 2.94725 0.01038 -0.01335 0.004709 -0.011366 -0.007525 +P 0.01038 2.94725 -0.01335 -0.011366 0.004709 -0.007525 +P 0.03566 0.03566 2.91447 -0.006632 -0.006632 0.00635 +P 2.92893 11.69719 5.88348 0.000288 0.003549 0.00865 +P 11.69719 2.92893 5.88348 0.003549 0.000288 0.00865 +P 2.88749 5.8894 11.67157 0.001904 0.000425 -0.001423 +P 11.69418 5.88306 2.91483 0.009936 -0.008134 0.006562 +P 5.8894 2.88749 11.67157 0.000425 0.001904 -0.001423 +P 5.88306 11.69418 2.91483 -0.008134 0.009936 0.006562 +P 2.90385 5.85738 5.85968 0.011955 -0.007513 -0.002633 +P 5.85738 2.90385 5.85968 -0.007513 0.011955 -0.002633 +P 5.83031 5.83031 2.8936 -0.000728 -0.000728 0.015573 +P 2.9063 2.9063 8.75048 0.004553 0.004553 0.013362 +P 2.90196 8.79417 2.94015 0.002871 0.00851 0.002983 +P 8.79417 2.90196 2.94015 0.00851 0.002871 0.002983 +P 2.93182 2.93182 2.92156 -0.011127 -0.011127 0.002074 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09282988 stress="-21.84816 5.41309 1.74642 5.41309 -21.84816 1.74642 1.74642 1.74642 -18.79393" pbc="T T T" +In 9.91255 7.62257 7.38411 0.000583 0.01055 -6.5e-5 +In 7.62257 9.91255 7.38411 0.01055 0.000583 -6.5e-5 +In 7.11874 7.11874 10.42186 -0.003708 -0.003708 0.013832 +In 1.39386 10.29988 7.39386 -0.002938 -0.001045 -0.000205 +In 1.34594 7.41435 10.27074 0.001494 -0.005028 -0.005148 +In 10.29988 1.39386 7.39386 -0.001045 -0.002938 -0.000205 +In 10.30559 7.4401 1.4236 -0.004932 0.000527 -0.002031 +In 7.41435 1.34594 10.27074 -0.005028 0.001494 -0.005148 +In 7.4401 10.30559 1.4236 0.000527 -0.004932 -0.002031 +In 10.2818 10.2818 4.37676 0.003462 0.003462 -0.003696 +In 10.26634 4.4106 10.20304 -0.001951 -0.001828 0.004887 +In 4.4106 10.26634 10.20304 -0.001828 -0.001951 0.004887 +In 7.29064 7.29064 4.35875 -0.00083 -0.00083 -0.0002 +In 7.35124 4.35709 7.30178 0.003039 0.008908 0.003934 +In 4.35709 7.35124 7.30178 0.008908 0.003039 0.003934 +In 1.41055 1.41055 10.20521 0.001391 0.001391 -0.003274 +In 1.42848 10.22816 1.40402 0.003034 0.004537 -0.00837 +In 10.22816 1.42848 1.40402 0.004537 0.003034 -0.00837 +In 1.41765 7.33898 4.42441 -0.002141 -0.001165 0.002205 +In 1.38589 4.46184 7.35265 -0.000651 0.000812 0.001365 +In 7.33898 1.41765 4.42441 -0.001165 -0.002141 0.002205 +In 4.46184 1.38589 7.35265 0.000812 -0.000651 0.001365 +In 7.32464 4.35289 1.46221 -0.001418 -0.005213 -0.006182 +In 4.35289 7.32464 1.46221 -0.005213 -0.001418 -0.006182 +In 10.2443 4.40734 4.40394 -0.000562 0.001764 0.001294 +In 4.40734 10.2443 4.40394 0.001764 -0.000562 0.001294 +In 4.3539 4.3539 10.24995 0.000562 0.000562 -0.010671 +In 1.47684 1.47684 4.41876 0.00316 0.00316 -0.006931 +In 1.46104 4.40877 1.4594 0.001351 -0.001829 -0.001929 +In 4.40877 1.46104 1.4594 -0.001829 0.001351 -0.001929 +In 4.38192 4.38192 4.40264 -0.000649 -0.000649 0.005765 +P 11.57404 11.57404 8.95636 -0.004537 -0.004537 0.003733 +P 11.56555 8.98853 11.58732 -0.005112 0.008014 -0.003741 +P 8.98853 11.56555 11.58732 0.008014 -0.005112 -0.003741 +P 11.66406 8.80817 5.90557 -0.006982 0.006823 -0.003147 +P 11.55749 6.02445 8.72878 0.000236 0.001406 0.000788 +P 8.80817 11.66406 5.90557 0.006823 -0.006982 -0.003147 +P 8.83075 5.86065 0.02843 0.000838 -0.00591 -0.002878 +P 6.02445 11.55749 8.72878 0.001406 0.000236 0.000788 +P 5.86065 8.83075 0.02843 -0.00591 0.000838 -0.002878 +P 8.76703 5.8808 5.8592 -0.005113 0.004417 0.005304 +P 5.8808 8.76703 5.8592 0.004417 -0.005113 0.005304 +P 5.82042 5.82042 8.73246 -0.010597 -0.010597 0.005748 +P 2.90281 8.79237 8.79111 0.005217 -0.000417 -0.002601 +P 8.79237 2.90281 8.79111 -0.000417 0.005217 -0.002601 +P 8.78868 8.78868 2.94584 0.000588 0.000588 0.009078 +P 2.94744 0.00987 -0.01415 0.003034 -0.007453 -0.005646 +P 0.00987 2.94744 -0.01415 -0.007453 0.003034 -0.005646 +P 0.03535 0.03535 2.91348 -0.002459 -0.002459 0.000841 +P 2.92867 11.69741 5.88387 -0.000402 0.002329 0.004769 +P 11.69741 2.92867 5.88387 0.002329 -0.000402 0.004769 +P 2.88724 5.88895 11.67201 0.002974 -0.002828 -0.002615 +P 11.69488 5.88219 2.91531 0.006159 -0.004534 0.003681 +P 5.88895 2.88724 11.67201 -0.002828 0.002974 -0.002615 +P 5.88219 11.69488 2.91531 -0.004534 0.006159 0.003681 +P 2.90457 5.85696 5.85987 0.00777 -0.003419 0.00012 +P 5.85696 2.90457 5.85987 -0.003419 0.00777 0.00012 +P 5.83019 5.83019 2.8944 0.001079 0.001079 0.008163 +P 2.90653 2.90653 8.7507 0.001428 0.001428 0.007094 +P 2.90238 8.79462 2.9406 -0.000474 0.004848 0.002201 +P 8.79462 2.90238 2.9406 0.004848 -0.000474 0.002201 +P 2.93118 2.93118 2.92225 -0.006211 -0.006211 -0.001468 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09325072 stress="-21.84754 5.4867 1.71599 5.4867 -21.84754 1.71599 1.71599 1.71599 -18.77888" pbc="T T T" +In 9.91144 7.62745 7.38447 9.9e-5 0.005508 -0.002536 +In 7.62745 9.91144 7.38447 0.005508 9.9e-5 -0.002536 +In 7.11625 7.11625 10.42781 -0.008265 -0.008265 0.004375 +In 1.39412 10.29972 7.39386 -0.002875 -0.00266 0.000163 +In 1.34625 7.41179 10.26974 0.002289 0.000956 -0.002453 +In 10.29972 1.39412 7.39386 -0.00266 -0.002875 0.000163 +In 10.30657 7.43983 1.42352 -0.005621 -0.004392 0.003838 +In 7.41179 1.34625 10.26974 0.000956 0.002289 -0.002453 +In 7.43983 10.30657 1.42352 -0.004392 -0.005621 0.003838 +In 10.28269 10.28269 4.3758 -0.000554 -0.000554 -0.002646 +In 10.26691 4.41056 10.20137 -0.003621 0.002226 0.001104 +In 4.41056 10.26691 10.20137 0.002226 -0.003621 0.001104 +In 7.29153 7.29153 4.35853 -0.004847 -0.004847 0.005055 +In 7.35203 4.35766 7.30181 -0.002953 0.011814 0.005519 +In 4.35766 7.35203 7.30181 0.011814 -0.002953 0.005519 +In 1.41111 1.41111 10.20484 -0.003319 -0.003319 -0.003697 +In 1.42932 10.22699 1.40252 -0.000192 0.007618 -0.001801 +In 10.22699 1.42932 1.40252 0.007618 -0.000192 -0.001801 +In 1.41827 7.33814 4.42454 -0.001929 0.003959 0.004948 +In 1.38506 4.46198 7.35238 0.005286 0.003571 0.003266 +In 7.33814 1.41827 4.42454 0.003959 -0.001929 0.004948 +In 4.46198 1.38506 7.35238 0.003571 0.005286 0.003266 +In 7.32458 4.35211 1.46226 -0.002114 -0.001555 0.00027 +In 4.35211 7.32458 1.46226 -0.001555 -0.002114 0.00027 +In 10.24435 4.40735 4.40485 -0.001029 0.006885 0.006505 +In 4.40735 10.24435 4.40485 0.006885 -0.001029 0.006505 +In 4.35319 4.35319 10.24952 0.004962 0.004962 -0.001803 +In 1.4764 1.4764 4.41782 -0.003866 -0.003866 0.000953 +In 1.46095 4.40698 1.45955 -0.000489 0.00267 -0.003282 +In 4.40698 1.46095 1.45955 0.00267 -0.000489 -0.003282 +In 4.38171 4.38171 4.40303 -0.001874 -0.001874 0.001141 +P 11.57439 11.57439 8.95546 -0.002794 -0.002794 0.009272 +P 11.56681 8.98655 11.58675 -0.005465 0.00961 -0.005852 +P 8.98655 11.56681 11.58675 0.00961 -0.005465 -0.005852 +P 11.66427 8.80921 5.905 -0.001981 0.001177 -0.00695 +P 11.55634 6.02617 8.72689 -0.00039 -0.005104 0.002526 +P 8.80921 11.66427 5.905 0.001177 -0.001981 -0.00695 +P 8.83215 5.85892 0.02882 -0.002763 -0.001495 0.001639 +P 6.02617 11.55634 8.72689 -0.005104 -0.00039 0.002526 +P 5.85892 8.83215 0.02882 -0.001495 -0.002763 0.001639 +P 8.76769 5.88232 5.86073 -0.002365 0.00421 -0.001351 +P 5.88232 8.76769 5.86073 0.00421 -0.002365 -0.001351 +P 5.81999 5.81999 8.73368 -0.003887 -0.003887 0.005426 +P 2.90275 8.79175 8.79122 0.002704 0.000716 -0.003887 +P 8.79175 2.90275 8.79122 0.000716 0.002704 -0.003887 +P 8.78901 8.78901 2.94532 0.00223 0.00223 0.006078 +P 2.94773 0.0091 -0.01539 0.000486 -0.001542 -0.0028 +P 0.0091 2.94773 -0.01539 -0.001542 0.000486 -0.0028 +P 0.03489 0.03489 2.91198 0.00394 0.00394 -0.007676 +P 2.92826 11.69775 5.88446 -0.001473 0.000476 -0.001191 +P 11.69775 2.92826 5.88446 0.000476 -0.001473 -0.001191 +P 2.88686 5.88828 11.67267 0.004597 -0.00774 -0.004372 +P 11.69593 5.88087 2.91605 0.000451 0.000921 -0.000657 +P 5.88828 2.88686 11.67267 -0.00774 0.004597 -0.004372 +P 5.88087 11.69593 2.91605 0.000921 0.000451 -0.000657 +P 2.90566 5.85632 5.86015 0.001419 0.002806 0.004344 +P 5.85632 2.90566 5.86015 0.002806 0.001419 0.004344 +P 5.83001 5.83001 2.89562 0.003881 0.003881 -0.003057 +P 2.90688 2.90688 8.75104 -0.003339 -0.003339 -0.002545 +P 2.90301 8.79531 2.94128 -0.005571 -0.000681 0.001 +P 8.79531 2.90301 2.94128 -0.000681 -0.005571 0.001 +P 2.9302 2.9302 2.9233 0.001278 0.001278 -0.006854 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.98128197 stress="-25.79282 6.39847 1.99428 6.39847 -25.79282 1.99428 1.99428 1.99428 -22.24731" pbc="T T T" +In 9.87353 7.65052 7.42589 0.048959 -0.041977 -0.032583 +In 7.65052 9.87353 7.42589 -0.041977 0.048959 -0.032583 +In 7.18954 7.18954 10.33891 -0.054119 -0.054119 0.043747 +In 1.35326 10.32695 7.41107 0.075876 -0.046913 -0.002798 +In 1.30279 7.47475 10.26939 0.06845 -0.023135 0.008582 +In 10.32695 1.35326 7.41107 -0.046913 0.075876 -0.002798 +In 10.30672 7.46481 1.40758 -0.007476 -0.039275 0.027846 +In 7.47475 1.30279 10.26939 -0.023135 0.06845 0.008582 +In 7.46481 10.30672 1.40758 -0.039275 -0.007476 0.027846 +In 10.26517 10.26517 4.39063 0.004621 0.004621 0.000863 +In 10.25488 4.42075 10.21178 0.055911 -0.12657 0.058608 +In 4.42075 10.25488 10.21178 -0.12657 0.055911 0.058608 +In 7.29722 7.29722 4.3684 0.026665 0.026665 0.015712 +In 7.35085 4.37291 7.29253 0.072216 -0.103347 0.095634 +In 4.37291 7.35085 7.29253 -0.103347 0.072216 0.095634 +In 1.37143 1.37143 10.18412 0.075695 0.075695 0.026617 +In 1.38496 10.22855 1.39217 0.08618 -0.021343 0.005455 +In 10.22855 1.38496 1.39217 -0.021343 0.08618 0.005455 +In 1.40397 7.35443 4.43702 0.049069 0.014865 -0.101794 +In 1.3556 4.49579 7.35553 0.123399 -0.197915 0.062018 +In 7.35443 1.40397 4.43702 0.014865 0.049069 -0.101794 +In 4.49579 1.3556 7.35553 -0.197915 0.123399 0.062018 +In 7.32268 4.38792 1.45593 0.021183 -0.157798 -0.036951 +In 4.38792 7.32268 1.45593 -0.157798 0.021183 -0.036951 +In 10.23799 4.41522 4.40851 0.028972 -0.086004 -0.060634 +In 4.41522 10.23799 4.40851 -0.086004 0.028972 -0.060634 +In 4.36931 4.36931 10.25763 -0.078949 -0.078949 0.043803 +In 1.47428 1.47428 4.40041 0.053987 0.053987 0.054842 +In 1.45625 4.41716 1.44444 0.027102 -0.027341 0.024384 +In 4.41716 1.45625 1.44444 -0.027341 0.027102 0.024384 +In 4.38059 4.38059 4.3972 -0.02052 -0.02052 0.117363 +P 11.49276 11.49276 9.02964 0.094459 0.094459 -0.071315 +P 11.47343 9.07096 11.54628 0.104789 -0.06461 0.032616 +P 9.07096 11.47343 11.54628 -0.06461 0.104789 0.032616 +P 11.63708 8.8071 5.93219 0.046384 -0.012436 -0.023209 +P 11.52574 6.05981 8.73981 0.040431 -0.08883 0.022682 +P 8.8071 11.63708 5.93219 -0.012436 0.046384 -0.023209 +P 8.82454 5.89403 0.01425 0.02492 -0.048233 0.000399 +P 6.05981 11.52574 8.73981 -0.08883 0.040431 0.022682 +P 5.89403 8.82454 0.01425 -0.048233 0.02492 0.000399 +P 8.77266 5.90538 5.87131 0.044751 -0.086693 -0.006397 +P 5.90538 8.77266 5.87131 -0.086693 0.044751 -0.006397 +P 5.83374 5.83374 8.73301 -0.027732 -0.027732 0.016743 +P 2.88997 8.80983 8.78206 0.089801 -0.033804 -0.029726 +P 8.80983 2.88997 8.78206 -0.033804 0.089801 -0.029726 +P 8.78388 8.78388 2.94892 0.021277 0.021277 -0.02125 +P 2.92328 0.00731 -0.00766 0.135301 -0.057042 -0.09613 +P 0.00731 2.92328 -0.00766 -0.057042 0.135301 -0.09613 +P 0.01776 0.01776 2.93577 0.023535 0.023535 -0.03697 +P 2.9078 11.69638 5.88818 0.139102 -0.022349 0.013177 +P 11.69638 2.9078 5.88818 -0.022349 0.139102 0.013177 +P 2.86149 5.9298 11.66245 0.133156 -0.08225 -0.018531 +P 11.6896 5.89767 2.90187 7.2e-5 -0.020461 0.073157 +P 5.9298 2.86149 11.66245 -0.08225 0.133156 -0.018531 +P 5.89767 11.6896 2.90187 -0.020461 7.2e-5 0.073157 +P 2.90189 5.87051 5.86427 0.004571 -0.074634 -0.05427 +P 5.87051 2.90189 5.86427 -0.074634 0.004571 -0.05427 +P 5.84386 5.84386 2.91927 -0.08031 -0.08031 -0.101324 +P 2.89831 2.89831 8.77721 0.022636 0.022636 -0.195284 +P 2.89683 8.79944 2.91163 0.004563 -0.015003 0.132132 +P 8.79944 2.89683 2.91163 -0.015003 0.004563 0.132132 +P 2.93506 2.93506 2.91471 -0.015832 -0.015832 -0.080883 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09351966 stress="-21.85598 5.47426 1.70308 5.47426 -21.85598 1.70308 1.70308 1.70308 -18.78875" pbc="T T T" +In 9.91115 7.62919 7.38436 0.000488 0.003118 -0.001797 +In 7.62919 9.91115 7.38436 0.003118 0.000488 -0.001797 +In 7.11493 7.11493 10.42974 -0.007352 -0.007352 0.004795 +In 1.39396 10.29947 7.39387 -0.002982 -0.001408 0.000107 +In 1.34651 7.41119 10.26928 0.001294 0.003334 0.000256 +In 10.29947 1.39396 7.39387 -0.001408 -0.002982 0.000107 +In 10.30638 7.43941 1.4238 -0.002468 0.000104 0.001792 +In 7.41119 1.34651 10.26928 0.003334 0.001294 0.000256 +In 7.43941 10.30638 1.4238 0.000104 -0.002468 0.001792 +In 10.28289 10.28289 4.37533 0.002278 0.002278 -0.006103 +In 10.26677 4.41073 10.20101 -0.00368 0.001085 5.2e-5 +In 4.41073 10.26677 10.20101 0.001085 -0.00368 5.2e-5 +In 7.29139 7.29139 4.35887 -0.002631 -0.002631 0.001579 +In 7.35201 4.35876 7.30225 -0.002175 0.007683 0.003215 +In 4.35876 7.35201 7.30225 0.007683 -0.002175 0.003215 +In 1.41099 1.41099 10.20445 -0.002077 -0.002077 -0.001264 +In 1.42953 10.22729 1.40198 -0.000731 0.003438 -0.001826 +In 10.22729 1.42953 1.40198 0.003438 -0.000731 -0.001826 +In 1.41829 7.33824 4.42496 -0.000135 0.001963 0.003193 +In 1.38526 4.46231 7.35257 0.003633 0.001004 0.001671 +In 7.33824 1.41829 4.42496 0.001963 -0.000135 0.003193 +In 4.46231 1.38526 7.35257 0.001004 0.003633 0.001671 +In 7.3244 4.35177 1.46229 -0.001573 -0.0036 0.00271 +In 4.35177 7.3244 1.46229 -0.0036 -0.001573 0.00271 +In 10.24429 4.4079 4.40561 -0.001599 0.003201 0.003681 +In 4.4079 10.24429 4.40561 0.003201 -0.001599 0.003681 +In 4.3534 4.3534 10.24927 -0.001122 -0.001122 -0.001861 +In 1.47598 1.47598 4.41765 -0.001911 -0.001911 -0.000191 +In 1.46089 4.40671 1.45933 -0.001491 0.001597 -0.003419 +In 4.40671 1.46089 1.45933 0.001597 -0.001491 -0.003419 +In 4.38151 4.38151 4.40322 -0.000923 -0.000923 -0.001877 +P 11.57427 11.57427 8.95597 -0.004881 -0.004881 0.00553 +P 11.56671 8.98679 11.58613 -0.004979 0.00418 -0.003089 +P 8.98679 11.56671 11.58613 0.00418 -0.004979 -0.003089 +P 11.66416 8.80958 5.90429 -0.000513 0.000949 -0.003091 +P 11.556 6.02622 8.72659 -0.000962 -0.002156 0.000957 +P 8.80958 11.66416 5.90429 0.000949 -0.000513 -0.003091 +P 8.8323 5.85834 0.02906 -0.004168 -0.000296 0.002408 +P 6.02622 11.556 8.72659 -0.002156 -0.000962 0.000957 +P 5.85834 8.8323 0.02906 -0.000296 -0.004168 0.002408 +P 8.76768 5.88306 5.86103 -0.000586 0.003609 0.000792 +P 5.88306 8.76768 5.86103 0.003609 -0.000586 0.000792 +P 5.81956 5.81956 8.73444 0.000481 0.000481 0.003097 +P 2.90295 8.79164 8.79094 0.00232 -0.000561 -0.003544 +P 8.79164 2.90295 8.79094 -0.000561 0.00232 -0.003544 +P 8.78928 8.78928 2.94567 -0.001514 -0.001514 0.003493 +P 2.94785 0.00877 -0.01594 0.001109 0.00191 -0.002408 +P 0.00877 2.94785 -0.01594 0.00191 0.001109 -0.002408 +P 0.03508 0.03508 2.91097 0.002319 0.002319 -0.003735 +P 2.92804 11.69788 5.88453 0.000794 0.000269 0.000372 +P 11.69788 2.92804 5.88453 0.000269 0.000794 0.000372 +P 2.88712 5.88748 11.6725 0.002106 -0.002346 -0.00357 +P 11.69625 5.88059 2.9162 -0.000288 0.002384 -0.000146 +P 5.88748 2.88712 11.6725 -0.002346 0.002106 -0.00357 +P 5.88059 11.69625 2.9162 0.002384 -0.000288 -0.000146 +P 2.90606 5.85638 5.86057 0.001364 0.005306 0.00369 +P 5.85638 2.90606 5.86057 0.005306 0.001364 0.00369 +P 5.83027 5.83027 2.8957 0.000562 0.000562 -0.003039 +P 2.9067 2.9067 8.75093 -0.001306 -0.001306 -0.001039 +P 2.90273 8.79543 2.94155 -0.002703 0.000223 0.000278 +P 8.79543 2.90273 2.94155 0.000223 -0.002703 0.000278 +P 2.93004 2.93004 2.92303 0.001015 0.001015 -0.003954 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09371059 stress="-21.86641 5.46392 1.68423 5.46392 -21.86641 1.68423 1.68423 1.68423 -18.80032" pbc="T T T" +In 9.91075 7.6316 7.38421 0.001306 -0.00186 -0.000642 +In 7.6316 9.91075 7.38421 -0.00186 0.001306 -0.000642 +In 7.1131 7.1131 10.43241 -0.004899 -0.004899 0.004019 +In 1.39373 10.29911 7.39389 -0.00281 0.000955 6.9e-5 +In 1.34687 7.41035 10.26864 -0.000294 0.007055 0.004194 +In 10.29911 1.39373 7.39389 0.000955 -0.00281 6.9e-5 +In 10.30612 7.43882 1.42419 0.00216 0.006807 -0.001287 +In 7.41035 1.34687 10.26864 0.007055 -0.000294 0.004194 +In 7.43882 10.30612 1.42419 0.006807 0.00216 -0.001287 +In 10.28316 10.28316 4.37468 0.005947 0.005947 -0.010303 +In 10.26658 4.41097 10.20052 -0.003513 -0.000773 -0.000986 +In 4.41097 10.26658 10.20052 -0.000773 -0.003513 -0.000986 +In 7.29118 7.29118 4.35934 0.000755 0.000755 -0.003696 +In 7.35198 4.36028 7.30287 -0.000964 0.00073 -0.000496 +In 4.36028 7.35198 7.30287 0.00073 -0.000964 -0.000496 +In 1.41083 1.41083 10.20391 -0.000111 -0.000111 0.002511 +In 1.42982 10.2277 1.40122 -0.001629 -0.002732 -0.001233 +In 10.2277 1.42982 1.40122 -0.002732 -0.001629 -0.001233 +In 1.4183 7.33837 4.42556 0.002417 -0.001017 0.000163 +In 1.38554 4.46275 7.35283 0.000934 -0.002997 -0.000829 +In 7.33837 1.4183 4.42556 -0.001017 0.002417 0.000163 +In 4.46275 1.38554 7.35283 -0.002997 0.000934 -0.000829 +In 7.32414 4.35131 1.46234 -0.000492 -0.00598 0.006066 +In 4.35131 7.32414 1.46234 -0.00598 -0.000492 0.006066 +In 10.2442 4.40866 4.40666 -0.002207 -0.002622 -0.000995 +In 4.40866 10.2442 4.40666 -0.002622 -0.002207 -0.000995 +In 4.35369 4.35369 10.24891 -0.010072 -0.010072 -0.00165 +In 1.47539 1.47539 4.41741 0.001428 0.001428 -0.001638 +In 1.46081 4.40634 1.45902 -0.002743 0.000373 -0.003164 +In 4.40634 1.46081 1.45902 0.000373 -0.002743 -0.003164 +In 4.38123 4.38123 4.40349 0.000652 0.000652 -0.006274 +P 11.57409 11.57409 8.95666 -0.007711 -0.007711 4.8e-5 +P 11.56657 8.98712 11.58527 -0.004663 -0.003165 0.001074 +P 8.98712 11.56657 11.58527 -0.003165 -0.004663 0.001074 +P 11.66402 8.81009 5.90331 0.001488 0.000616 0.002353 +P 11.55553 6.02629 8.72617 -0.001766 0.001917 -0.001247 +P 8.81009 11.66402 5.90331 0.000616 0.001488 0.002353 +P 8.83251 5.85754 0.02939 -0.006147 0.001353 0.003481 +P 6.02629 11.55553 8.72617 0.001917 -0.001766 -0.001247 +P 5.85754 8.83251 0.02939 0.001353 -0.006147 0.003481 +P 8.76767 5.88408 5.86145 0.001874 0.002792 0.003792 +P 5.88408 8.76767 5.86145 0.002792 0.001874 0.003792 +P 5.81897 5.81897 8.73549 0.006582 0.006582 -0.000165 +P 2.90323 8.7915 8.79055 0.00171 -0.002311 -0.00295 +P 8.7915 2.90323 8.79055 -0.002311 0.00171 -0.00295 +P 8.78965 8.78965 2.94615 -0.006804 -0.006804 -1.1e-5 +P 2.94801 0.00831 -0.0167 0.001923 0.006684 -0.001878 +P 0.00831 2.94801 -0.0167 0.006684 0.001923 -0.001878 +P 0.03535 0.03535 2.90956 0.000149 0.000149 0.001796 +P 2.92773 11.69806 5.88462 0.003956 -0.000113 0.00254 +P 11.69806 2.92773 5.88462 -0.000113 0.003956 0.00254 +P 2.88749 5.88638 11.67226 -0.001392 0.005239 -0.002266 +P 11.69669 5.88021 2.9164 -0.001383 0.004435 0.000597 +P 5.88638 2.88749 11.67226 0.005239 -0.001392 -0.002266 +P 5.88021 11.69669 2.9164 0.004435 -0.001383 0.000597 +P 2.90662 5.85645 5.86116 0.001295 0.00872 0.002862 +P 5.85645 2.90662 5.86116 0.00872 0.001295 0.002862 +P 5.83063 5.83063 2.89581 -0.004008 -0.004008 -0.003015 +P 2.90646 2.90646 8.75077 0.001577 0.001577 0.001113 +P 2.90235 8.79561 2.94191 0.001244 0.001424 -0.000669 +P 8.79561 2.90235 2.94191 0.001424 0.001244 -0.000669 +P 2.92981 2.92981 2.92266 0.00068 0.00068 0.000169 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09388051 stress="-21.87932 5.4763 1.69096 5.4763 -21.87932 1.69096 1.69096 1.69096 -18.80425" pbc="T T T" +In 9.91057 7.63327 7.38403 0.00259 -0.002317 0.000921 +In 7.63327 9.91057 7.38403 -0.002317 0.00259 0.000921 +In 7.11119 7.11119 10.43488 -0.001667 -0.001667 0.005561 +In 1.39327 10.29894 7.39391 -0.000125 0.002487 0.000738 +In 1.34712 7.41043 10.26857 -0.002556 0.005386 0.001603 +In 10.29894 1.39327 7.39391 0.002487 -0.000125 0.000738 +In 10.30613 7.43906 1.42436 0.00082 0.004388 -0.001287 +In 7.41043 1.34712 10.26857 0.005386 -0.002556 0.001603 +In 7.43906 10.30613 1.42436 0.004388 0.00082 -0.001287 +In 10.28397 10.28397 4.37314 0.000643 0.000643 -0.003369 +In 10.26608 4.41107 10.20004 -0.003105 0.00086 -0.000201 +In 4.41107 10.26608 10.20004 0.00086 -0.003105 -0.000201 +In 7.2911 7.2911 4.35933 -0.001484 -0.001484 -0.002267 +In 7.35185 4.36152 7.3033 0.002036 -0.000228 -0.001644 +In 4.36152 7.35185 7.3033 -0.000228 0.002036 -0.001644 +In 1.41069 1.41069 10.20374 -0.002562 -0.002562 -0.001253 +In 1.42987 10.22773 1.40052 -0.00065 -0.003909 -0.003022 +In 10.22773 1.42987 1.40052 -0.003909 -0.00065 -0.003022 +In 1.41856 7.33836 4.42603 0.001842 -0.00028 -0.001337 +In 1.38585 4.46279 7.35295 -0.000387 0.000461 -0.001667 +In 7.33836 1.41856 4.42603 -0.00028 0.001842 -0.001337 +In 4.46279 1.38585 7.35295 0.000461 -0.000387 -0.001667 +In 7.32389 4.35035 1.46299 -0.000337 -0.003954 0.003658 +In 4.35035 7.32389 1.46299 -0.003954 -0.000337 0.003658 +In 10.2439 4.40899 4.40737 -0.000998 -0.001603 -0.002522 +In 4.40899 10.2439 4.40737 -0.001603 -0.000998 -0.002522 +In 4.35289 4.35289 10.24847 -0.00535 -0.00535 0.000588 +In 1.47508 1.47508 4.41706 0.003857 0.003857 0.001818 +In 1.46046 4.4061 1.45847 -0.000759 0.00373 0.000558 +In 4.4061 1.46046 1.45847 0.00373 -0.000759 0.000558 +In 4.38108 4.38108 4.40306 0.001407 0.001407 0.000362 +P 11.57317 11.57317 8.9572 -0.004491 -0.004491 0.000525 +P 11.56599 8.98706 11.58472 -0.00151 -0.001582 0.002194 +P 8.98706 11.56599 11.58472 -0.001582 -0.00151 0.002194 +P 11.66406 8.81054 5.9028 0.000455 0.001635 0.000196 +P 11.55499 6.02654 8.72572 0.000769 0.004092 0.000478 +P 8.81054 11.66406 5.9028 0.001635 0.000455 0.000196 +P 8.83205 5.85706 0.02999 -0.001649 -0.000381 0.005283 +P 6.02654 11.55499 8.72572 0.004092 0.000769 0.000478 +P 5.85706 8.83205 0.02999 -0.000381 -0.001649 0.005283 +P 8.76785 5.88516 5.86215 0.00167 -0.000524 0.000614 +P 5.88516 8.76785 5.86215 -0.000524 0.00167 0.000614 +P 5.81919 5.81919 8.73628 0.001925 0.001925 -0.001226 +P 2.90361 8.79115 8.78995 -0.0019 -0.000827 -0.000707 +P 8.79115 2.90361 8.78995 -0.000827 -0.0019 -0.000707 +P 8.78924 8.78924 2.94652 -0.002214 -0.002214 -0.003026 +P 2.94834 0.00864 -0.01748 -0.000418 0.000867 -0.000938 +P 0.00864 2.94834 -0.01748 0.000867 -0.000418 -0.000938 +P 0.03557 0.03557 2.90867 0.002146 0.002146 -0.000859 +P 2.92789 11.69818 5.88494 0.001178 -0.00012 0.000829 +P 11.69818 2.92789 5.88494 -0.00012 0.001178 0.000829 +P 2.88763 5.88606 11.67185 -0.00367 0.006208 6.2e-5 +P 11.69689 5.88036 2.91661 -0.001959 0.002342 0.000393 +P 5.88606 2.88763 11.67185 0.006208 -0.00367 6.2e-5 +P 5.88036 11.69689 2.91661 0.002342 -0.001959 0.000393 +P 2.90719 5.8574 5.8619 0.002185 0.000464 -0.001397 +P 5.8574 2.90719 5.8619 0.000464 0.002185 -0.001397 +P 5.8305 5.8305 2.89559 -0.003533 -0.003533 -0.000667 +P 2.90644 2.90644 8.75076 -0.001904 -0.001904 -0.001716 +P 2.90218 8.79589 2.94212 0.000414 0.002558 0.0002 +P 8.79589 2.90218 2.94212 0.002558 0.000414 0.0002 +P 2.92971 2.92971 2.92239 -0.000457 -0.000457 -0.000483 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09391397 stress="-21.88337 5.48077 1.69369 5.48077 -21.88337 1.69369 1.69369 1.69369 -18.80439" pbc="T T T" +In 9.9105 7.63397 7.38396 0.003114 -0.002325 0.001556 +In 7.63397 9.9105 7.38396 -0.002325 0.003114 0.001556 +In 7.11039 7.11039 10.43592 -0.000537 -0.000537 0.006488 +In 1.39308 10.29887 7.39392 0.000956 0.002967 0.000988 +In 1.34723 7.41046 10.26854 -0.003499 0.004689 0.000533 +In 10.29887 1.39308 7.39392 0.002967 0.000956 0.000988 +In 10.30614 7.43917 1.42444 0.000246 0.003389 -0.001251 +In 7.41046 1.34723 10.26854 0.004689 -0.003499 0.000533 +In 7.43917 10.30614 1.42444 0.003389 0.000246 -0.001251 +In 10.28431 10.28431 4.37249 -0.001476 -0.001476 -0.000637 +In 10.26586 4.41111 10.19984 -0.002993 0.001567 4.2e-5 +In 4.41111 10.26586 10.19984 0.001567 -0.002993 4.2e-5 +In 7.29106 7.29106 4.35933 -0.002428 -0.002428 -0.001633 +In 7.3518 4.36204 7.30348 0.003294 -0.000444 -0.002041 +In 4.36204 7.3518 7.30348 -0.000444 0.003294 -0.002041 +In 1.41064 1.41064 10.20368 -0.003573 -0.003573 -0.002787 +In 1.4299 10.22775 1.40022 -0.000225 -0.004386 -0.003889 +In 10.22775 1.4299 1.40022 -0.004386 -0.000225 -0.003889 +In 1.41867 7.33836 4.42623 0.001622 5.0e-5 -0.00189 +In 1.38598 4.46281 7.353 -0.000895 0.001929 -0.001996 +In 7.33836 1.41867 4.42623 5.0e-5 0.001622 -0.00189 +In 4.46281 1.38598 7.353 0.001929 -0.000895 -0.001996 +In 7.32379 4.34994 1.46327 -0.000315 -0.003248 0.002732 +In 4.34994 7.32379 1.46327 -0.003248 -0.000315 0.002732 +In 10.24378 4.40912 4.40767 -0.000538 -0.001119 -0.003077 +In 4.40912 10.24378 4.40767 -0.001119 -0.000538 -0.003077 +In 4.35255 4.35255 10.24829 -0.003433 -0.003433 0.00151 +In 1.47495 1.47495 4.41691 0.004838 0.004838 0.003233 +In 1.46032 4.40599 1.45823 2.7e-5 0.005096 0.002021 +In 4.40599 1.46032 1.45823 0.005096 2.7e-5 0.002021 +In 4.38102 4.38102 4.40288 0.001695 0.001695 0.003086 +P 11.57278 11.57278 8.95742 -0.003174 -0.003174 0.000802 +P 11.56575 8.98703 11.58449 -0.00013 -0.000911 0.002582 +P 8.98703 11.56575 11.58449 -0.000911 -0.00013 0.002582 +P 11.66407 8.81074 5.90258 4.7e-5 0.002052 -0.00072 +P 11.55476 6.02664 8.72554 0.00183 0.005004 0.001198 +P 8.81074 11.66407 5.90258 0.002052 4.7e-5 -0.00072 +P 8.83185 5.85686 0.03025 0.000222 -0.001103 0.006029 +P 6.02664 11.55476 8.72554 0.005004 0.00183 0.001198 +P 5.85686 8.83185 0.03025 -0.001103 0.000222 0.006029 +P 8.76792 5.88561 5.86245 0.001592 -0.001914 -0.000717 +P 5.88561 8.76792 5.86245 -0.001914 0.001592 -0.000717 +P 5.81928 5.81928 8.73661 5.0e-6 5.0e-6 -0.001669 +P 2.90378 8.791 8.7897 -0.003379 -0.000219 0.000232 +P 8.791 2.90378 8.7897 -0.000219 -0.003379 0.000232 +P 8.78907 8.78907 2.94667 -0.000275 -0.000275 -0.004318 +P 2.94847 0.00878 -0.01781 -0.001372 -0.001547 -0.000533 +P 0.00878 2.94847 -0.01781 -0.001547 -0.001372 -0.000533 +P 0.03566 0.03566 2.90829 0.002979 0.002979 -0.001981 +P 2.92796 11.69824 5.88508 1.2e-5 -0.0001 0.000119 +P 11.69824 2.92796 5.88508 -0.0001 1.2e-5 0.000119 +P 2.88769 5.88593 11.67167 -0.004623 0.006604 0.001025 +P 11.69697 5.88043 2.9167 -0.002187 0.001474 0.000302 +P 5.88593 2.88769 11.67167 0.006604 -0.004623 0.001025 +P 5.88043 11.69697 2.9167 0.001474 -0.002187 0.000302 +P 2.90742 5.85779 5.86221 0.002557 -0.002969 -0.003179 +P 5.85779 2.90742 5.86221 -0.002969 0.002557 -0.003179 +P 5.83045 5.83045 2.89549 -0.003339 -0.003339 0.000319 +P 2.90643 2.90643 8.75076 -0.003358 -0.003358 -0.002917 +P 2.90211 8.79601 2.94221 8.3e-5 0.003026 0.000567 +P 8.79601 2.90211 2.94221 0.003026 8.3e-5 0.000567 +P 2.92967 2.92967 2.92227 -0.000929 -0.000929 -0.000762 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09399687 stress="-21.89003 5.48782 1.68301 5.48782 -21.89003 1.68301 1.68301 1.68301 -18.80216" pbc="T T T" +In 9.91078 7.6343 7.38406 0.002798 -0.000838 0.000139 +In 7.6343 9.91078 7.38406 -0.000838 0.002798 0.000139 +In 7.10965 7.10965 10.43751 -0.00163 -0.00163 0.004721 +In 1.39303 10.29913 7.39403 0.000129 0.002739 0.00017 +In 1.34693 7.411 10.26858 -0.003006 0.003263 -0.000148 +In 10.29913 1.39303 7.39403 0.002739 0.000129 0.00017 +In 10.30618 7.43963 1.42436 -0.000142 -0.000639 0.000268 +In 7.411 1.34693 10.26858 0.003263 -0.003006 -0.000148 +In 7.43963 10.30618 1.42436 -0.000639 -0.000142 0.000268 +In 10.28443 10.28443 4.37187 -0.000519 -0.000519 -0.001743 +In 10.26535 4.41132 10.19967 -0.000938 0.001901 0.000194 +In 4.41132 10.26535 10.19967 0.001901 -0.000938 0.000194 +In 7.29077 7.29077 4.35914 -0.001705 -0.001705 -0.000407 +In 7.35212 4.36243 7.30341 0.001612 -0.001805 -0.001026 +In 4.36243 7.35212 7.30341 -0.001805 0.001612 -0.001026 +In 1.41019 1.41019 10.20331 -0.00355 -0.00355 -0.002121 +In 1.42989 10.22728 1.39954 0.000463 0.000189 -0.000643 +In 10.22728 1.42989 1.39954 0.000189 0.000463 -0.000643 +In 1.41894 7.33836 4.42619 0.000431 0.000722 -0.000537 +In 1.38599 4.46304 7.35282 -0.001181 0.003319 -0.001525 +In 7.33836 1.41894 4.42619 0.000722 0.000431 -0.000537 +In 4.46304 1.38599 7.35282 0.003319 -0.001181 -0.001525 +In 7.32367 4.34924 1.4638 0.000145 -0.001574 0.002239 +In 4.34924 7.32367 1.4638 -0.001574 0.000145 0.002239 +In 10.24361 4.40911 4.40758 0.001755 -0.000142 -0.001284 +In 4.40911 10.24361 4.40758 -0.000142 0.001755 -0.001284 +In 4.35189 4.35189 10.2483 -0.00052 -0.00052 0.002516 +In 1.47538 1.47538 4.41714 0.002027 0.002027 0.001866 +In 1.4602 4.40647 1.45826 -0.001337 0.002269 0.001209 +In 4.40647 1.4602 1.45826 0.002269 -0.001337 0.001209 +In 4.38115 4.38115 4.40307 -0.001574 -0.001574 0.000346 +P 11.5721 11.5721 8.9577 -0.002607 -0.002607 0.000438 +P 11.56553 8.9869 11.58458 -0.001308 0.001325 -0.000215 +P 8.9869 11.56553 11.58458 0.001325 -0.001308 -0.000215 +P 11.66409 8.81112 5.90232 0.001238 0.000604 -0.000885 +P 11.55478 6.02728 8.72551 0.00081 0.000752 0.001789 +P 8.81112 11.66409 5.90232 0.000604 0.001238 -0.000885 +P 8.83171 5.85657 0.03113 0.001131 -0.001678 0.004424 +P 6.02728 11.55478 8.72551 0.000752 0.00081 0.001789 +P 5.85657 8.83171 0.03113 -0.001678 0.001131 0.004424 +P 8.76816 5.88577 5.86262 0.001313 -0.000406 -0.002952 +P 5.88577 8.76816 5.86262 -0.000406 0.001313 -0.002952 +P 5.81936 5.81936 8.73671 -0.001495 -0.001495 0.001622 +P 2.90354 8.79085 8.78951 -0.001508 0.001078 0.000297 +P 8.79085 2.90354 8.78951 0.001078 -0.001508 0.000297 +P 8.7889 8.7889 2.94633 4.1e-5 4.1e-5 -0.000301 +P 2.94843 0.00873 -0.01814 0.001203 -0.001655 -0.000147 +P 0.00873 2.94843 -0.01814 -0.001655 0.001203 -0.000147 +P 0.03607 0.03607 2.90775 0.001981 0.001981 -0.001017 +P 2.92802 11.69827 5.88521 0.000927 -0.000653 -0.000844 +P 11.69827 2.92802 5.88521 -0.000653 0.000927 -0.000844 +P 2.88722 5.88654 11.67164 -0.00231 0.002157 -0.000617 +P 11.6968 5.88065 2.91681 -0.001972 0.001726 0.000287 +P 5.88654 2.88722 11.67164 0.002157 -0.00231 -0.000617 +P 5.88065 11.6968 2.91681 0.001726 -0.001972 0.000287 +P 2.9079 5.8578 5.86212 3.2e-5 -0.001047 -0.001378 +P 5.8578 2.9079 5.86212 -0.001047 3.2e-5 -0.001378 +P 5.83003 5.83003 2.89545 -0.001336 -0.001336 -0.000313 +P 2.90605 2.90605 8.75044 -0.00303 -0.00303 -0.002208 +P 2.90206 8.79645 2.94235 -0.001644 0.00086 -4.2e-5 +P 8.79645 2.90206 2.94235 0.00086 -0.001644 -4.2e-5 +P 2.92953 2.92953 2.9221 0.002809 0.002809 -0.000943 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09400782 stress="-21.89535 5.49371 1.673 5.49371 -21.89535 1.673 1.673 1.673 -18.79927" pbc="T T T" +In 9.91105 7.63463 7.38417 0.002191 0.000605 -0.0014 +In 7.63463 9.91105 7.38417 0.000605 0.002191 -0.0014 +In 7.10893 7.10893 10.43907 -0.002495 -0.002495 0.002394 +In 1.39297 10.29939 7.39415 -0.000724 0.00217 -0.000765 +In 1.34664 7.41153 10.26862 -0.002193 0.001414 -0.000832 +In 10.29939 1.39297 7.39415 0.00217 -0.000724 -0.000765 +In 10.30621 7.44008 1.42428 -0.000523 -0.004931 0.001863 +In 7.41153 1.34664 10.26862 0.001414 -0.002193 -0.000832 +In 7.44008 10.30621 1.42428 -0.004931 -0.000523 0.001863 +In 10.28455 10.28455 4.37126 0.00048 0.00048 -0.002578 +In 10.26486 4.41152 10.19951 0.001396 0.00206 0.000382 +In 4.41152 10.26486 10.19951 0.00206 0.001396 0.000382 +In 7.29048 7.29048 4.35896 -0.000783 -0.000783 0.00095 +In 7.35244 4.36282 7.30333 -0.000324 -0.003247 0.000115 +In 4.36282 7.35244 7.30333 -0.003247 -0.000324 0.000115 +In 1.40976 1.40976 10.20295 -0.003162 -0.003162 -0.001157 +In 1.42989 10.22682 1.39888 0.001154 0.005038 0.002875 +In 10.22682 1.42989 1.39888 0.005038 0.001154 0.002875 +In 1.41921 7.33837 4.42615 -0.000924 0.001382 0.000938 +In 1.386 4.46326 7.35265 -0.001375 0.00445 -0.000839 +In 7.33837 1.41921 4.42615 0.001382 -0.000924 0.000938 +In 4.46326 1.386 7.35265 0.00445 -0.001375 -0.000839 +In 7.32355 4.34856 1.46432 0.000663 0.000481 0.001424 +In 4.34856 7.32355 1.46432 0.000481 0.000663 0.001424 +In 10.24345 4.4091 4.4075 0.004148 0.000904 0.000732 +In 4.4091 10.24345 4.4075 0.000904 0.004148 0.000732 +In 4.35124 4.35124 10.24831 0.002668 0.002668 0.003434 +In 1.47579 1.47579 4.41737 -0.001107 -0.001107 0.000259 +In 1.46008 4.40694 1.45828 -0.002609 -0.000941 0.000282 +In 4.40694 1.46008 1.45828 -0.000941 -0.002609 0.000282 +In 4.38128 4.38128 4.40325 -0.004979 -0.004979 -0.002671 +P 11.57144 11.57144 8.95798 -0.002053 -0.002053 0.000132 +P 11.56531 8.98678 11.58466 -0.00236 0.003529 -0.00307 +P 8.98678 11.56531 11.58466 0.003529 -0.00236 -0.00307 +P 11.66411 8.8115 5.90206 0.002406 -0.000809 -0.001061 +P 11.55479 6.02791 8.72548 -0.000188 -0.00338 0.002354 +P 8.8115 11.66411 5.90206 -0.000809 0.002406 -0.001061 +P 8.83158 5.85628 0.03199 0.002049 -0.002218 0.002842 +P 6.02791 11.55479 8.72548 -0.00338 -0.000188 0.002354 +P 5.85628 8.83158 0.03199 -0.002218 0.002049 0.002842 +P 8.76839 5.88594 5.86279 0.001046 0.001075 -0.005146 +P 5.88594 8.76839 5.86279 0.001075 0.001046 -0.005146 +P 5.81944 5.81944 8.73681 -0.002942 -0.002942 0.004835 +P 2.90331 8.79071 8.78933 0.000345 0.002353 0.000344 +P 8.79071 2.90331 8.78933 0.002353 0.000345 0.000344 +P 8.78873 8.78873 2.94599 0.000372 0.000372 0.003607 +P 2.9484 0.00867 -0.01847 0.003737 -0.001775 0.000223 +P 0.00867 2.9484 -0.01847 -0.001775 0.003737 0.000223 +P 0.03646 0.03646 2.90723 0.000985 0.000985 -0.000102 +P 2.92808 11.6983 5.88533 0.001829 -0.001168 -0.001777 +P 11.6983 2.92808 5.88533 -0.001168 0.001829 -0.001777 +P 2.88677 5.88715 11.67161 -3.2e-5 -0.002196 -0.002233 +P 11.69663 5.88086 2.91692 -0.001738 0.001972 0.000257 +P 5.88715 2.88677 11.67161 -0.002196 -3.2e-5 -0.002233 +P 5.88086 11.69663 2.91692 0.001972 -0.001738 0.000257 +P 2.90837 5.85781 5.86203 -0.002428 0.000858 0.00038 +P 5.85781 2.90837 5.86203 0.000858 -0.002428 0.00038 +P 5.82962 5.82962 2.89541 0.00064 0.00064 -0.000937 +P 2.90568 2.90568 8.75012 -0.002705 -0.002705 -0.001541 +P 2.90201 8.79687 2.94248 -0.003322 -0.001254 -0.000643 +P 8.79687 2.90201 2.94248 -0.001254 -0.003322 -0.000643 +P 2.9294 2.9294 2.92192 0.006482 0.006482 -0.001108 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09402373 stress="-21.90528 5.48866 1.66183 5.48866 -21.90528 1.66183 1.66183 1.66183 -18.79999" pbc="T T T" +In 9.91151 7.63497 7.38412 0.001024 0.000645 -0.00292 +In 7.63497 9.91151 7.38412 0.000645 0.001024 -0.00292 +In 7.10806 7.10806 10.44065 -0.002371 -0.002371 0.003471 +In 1.39285 10.29984 7.39417 -0.000331 0.000998 -0.001688 +In 1.34617 7.41214 10.26856 4.8e-5 0.00014 -0.00067 +In 10.29984 1.39285 7.39417 0.000998 -0.000331 -0.001688 +In 10.30618 7.43997 1.4244 -0.000728 -0.002029 0.001287 +In 7.41214 1.34617 10.26856 0.00014 4.8e-5 -0.00067 +In 7.43997 10.30618 1.4244 -0.002029 -0.000728 0.001287 +In 10.28471 10.28471 4.37048 0.001141 0.001141 -0.00025 +In 10.26457 4.4119 10.19941 0.000799 0.000528 0.00083 +In 4.4119 10.26457 10.19941 0.000528 0.000799 0.00083 +In 7.29015 7.29015 4.3589 8.8e-5 8.8e-5 3.5e-5 +In 7.35267 4.36282 7.30328 -0.000351 -0.000664 0.000595 +In 4.36282 7.35267 7.30328 -0.000664 -0.000351 0.000595 +In 1.40907 1.40907 10.20253 -0.000961 -0.000961 0.001529 +In 1.43 10.22693 1.3986 0.000407 0.005014 0.001504 +In 10.22693 1.43 1.3986 0.005014 0.000407 0.001504 +In 1.41934 7.33851 4.42621 -0.001464 0.00087 0.000926 +In 1.38588 4.4639 7.35241 -0.000895 0.001306 0.000739 +In 7.33851 1.41934 4.42621 0.00087 -0.001464 0.000926 +In 4.4639 1.38588 7.35241 0.001306 -0.000895 0.000739 +In 7.32351 4.34801 1.46492 -0.000351 -0.000603 -0.000491 +In 4.34801 7.32351 1.46492 -0.000603 -0.000351 -0.000491 +In 10.24373 4.40918 4.4075 0.001977 2.8e-5 -0.00054 +In 4.40918 10.24373 4.4075 2.8e-5 0.001977 -0.00054 +In 4.35095 4.35095 10.24866 -0.000468 -0.000468 0.000753 +In 1.47604 1.47604 4.41759 0.000338 0.000338 -0.002403 +In 1.45972 4.40724 1.45833 -0.001687 -0.000941 -0.000564 +In 4.40724 1.45972 1.45833 -0.000941 -0.001687 -0.000564 +In 4.38089 4.38089 4.40314 -0.001601 -0.001601 -0.000403 +P 11.57066 11.57066 8.95823 -0.002467 -0.002467 -8.7e-5 +P 11.56489 8.98703 11.58443 -0.00326 0.004523 -0.0002 +P 8.98703 11.56489 11.58443 0.004523 -0.00326 -0.0002 +P 11.66437 8.81175 5.90174 0.001245 0.00088 -0.000569 +P 11.55478 6.02811 8.7257 -0.00131 -0.002628 0.000314 +P 8.81175 11.66437 5.90174 0.00088 0.001245 -0.000569 +P 8.83167 5.85581 0.03302 -0.000125 -0.001366 -0.000845 +P 6.02811 11.55478 8.7257 -0.002628 -0.00131 0.000314 +P 5.85581 8.83167 0.03302 -0.001366 -0.000125 -0.000845 +P 8.7687 5.88619 5.86241 -0.000558 -1.8e-5 -0.001346 +P 5.88619 8.7687 5.86241 -1.8e-5 -0.000558 -0.001346 +P 5.81921 5.81921 8.73737 -0.001885 -0.001885 0.001312 +P 2.90315 8.79082 8.78921 0.001117 0.003275 0.000508 +P 8.79082 2.90315 8.78921 0.003275 0.001117 0.000508 +P 8.78862 8.78862 2.94606 3.1e-5 3.1e-5 0.002535 +P 2.94874 0.00845 -0.01873 0.001561 0.000149 -0.000294 +P 0.00845 2.94874 -0.01873 0.000149 0.001561 -0.000294 +P 0.03691 0.03691 2.90677 0.000332 0.000332 0.001855 +P 2.92831 11.69821 5.88526 0.001273 0.000916 -0.000726 +P 11.69821 2.92831 5.88526 0.000916 0.001273 -0.000726 +P 2.88638 5.88745 11.67135 0.000352 -0.002351 -0.000331 +P 11.69631 5.88124 2.91704 0.001752 0.000301 0.000617 +P 5.88745 2.88638 11.67135 -0.002351 0.000352 -0.000331 +P 5.88124 11.69631 2.91704 0.000301 0.001752 0.000617 +P 2.90854 5.8579 5.862 -0.002287 0.001366 -0.000366 +P 5.8579 2.90854 5.862 0.001366 -0.002287 -0.000366 +P 5.82934 5.82934 2.89528 0.000668 0.000668 0.001043 +P 2.90509 2.90509 8.74969 0.000674 0.000674 0.00066 +P 2.90163 8.79711 2.94253 -0.001575 -0.000651 0.000499 +P 8.79711 2.90163 2.94253 -0.000651 -0.001575 0.000499 +P 2.92993 2.92993 2.92166 0.000162 0.000162 -0.002591 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09400645 stress="-21.90848 5.48569 1.65652 5.48569 -21.90848 1.65652 1.65652 1.65652 -18.79894" pbc="T T T" +In 9.91174 7.63514 7.3841 1.9e-5 0.000374 -0.003598 +In 7.63514 9.91174 7.3841 0.000374 1.9e-5 -0.003598 +In 7.10763 7.10763 10.44143 -0.001775 -0.001775 0.00315 +In 1.39279 10.30006 7.39418 2.6e-5 -4.8e-5 -0.00212 +In 1.34593 7.41243 10.26854 0.001587 -0.000962 -0.000503 +In 10.30006 1.39279 7.39418 -4.8e-5 2.6e-5 -0.00212 +In 10.30617 7.43991 1.42447 -0.000772 -0.000287 0.00078 +In 7.41243 1.34593 10.26854 -0.000962 0.001587 -0.000503 +In 7.43991 10.30617 1.42447 -0.000287 -0.000772 0.00078 +In 10.28478 10.28478 4.3701 0.001321 0.001321 0.00151 +In 10.26443 4.41209 10.19936 0.000715 -0.000588 0.001128 +In 4.41209 10.26443 10.19936 -0.000588 0.000715 0.001128 +In 7.28998 7.28998 4.35888 0.000827 0.000827 -0.000401 +In 7.35279 4.36282 7.30326 -0.000651 0.000725 0.000898 +In 4.36282 7.35279 7.30326 0.000725 -0.000651 0.000898 +In 1.40873 1.40873 10.20232 0.000663 0.000663 0.00321 +In 1.43005 10.22698 1.39846 -9.4e-5 0.004728 0.001096 +In 10.22698 1.43005 1.39846 0.004728 -9.4e-5 0.001096 +In 1.41941 7.33858 4.42624 -0.001816 0.000426 0.000859 +In 1.38581 4.46422 7.35229 -0.000496 -0.000846 0.00174 +In 7.33858 1.41941 4.42624 0.000426 -0.001816 0.000859 +In 4.46422 1.38581 7.35229 -0.000846 -0.000496 0.00174 +In 7.32349 4.34775 1.46521 -0.000819 -0.000748 -0.001885 +In 4.34775 7.32349 1.46521 -0.000748 -0.000819 -0.001885 +In 10.24387 4.40923 4.4075 0.00047 -0.000498 -0.001188 +In 4.40923 10.24387 4.4075 -0.000498 0.00047 -0.001188 +In 4.3508 4.3508 10.24884 -0.001769 -0.001769 -0.001007 +In 1.47616 1.47616 4.4177 0.000844 0.000844 -0.00395 +In 1.45954 4.40739 1.45836 -0.000842 -0.001164 -0.001036 +In 4.40739 1.45954 1.45836 -0.001164 -0.000842 -0.001036 +In 4.3807 4.3807 4.40309 0.000564 0.000564 0.000909 +P 11.57028 11.57028 8.95835 -0.002668 -0.002668 -0.000161 +P 11.56468 8.98716 11.58431 -0.00361 0.004964 0.001204 +P 8.98716 11.56468 11.58431 0.004964 -0.00361 0.001204 +P 11.6645 8.81187 5.90158 0.000682 0.001714 -0.000313 +P 11.55477 6.02821 8.72581 -0.001848 -0.00226 -0.000689 +P 8.81187 11.6645 5.90158 0.001714 0.000682 -0.000313 +P 8.83171 5.85558 0.03353 -0.00118 -0.000933 -0.002664 +P 6.02821 11.55477 8.72581 -0.00226 -0.001848 -0.000689 +P 5.85558 8.83171 0.03353 -0.000933 -0.00118 -0.002664 +P 8.76885 5.88631 5.86223 -0.001338 -0.000544 0.000553 +P 5.88631 8.76885 5.86223 -0.000544 -0.001338 0.000553 +P 5.81909 5.81909 8.73766 -0.001359 -0.001359 -0.000421 +P 2.90306 8.79088 8.78914 0.001509 0.003726 0.000601 +P 8.79088 2.90306 8.78914 0.003726 0.001509 0.000601 +P 8.78856 8.78856 2.9461 -0.000117 -0.000117 0.002011 +P 2.94891 0.00834 -0.01886 0.00049 0.00112 -0.000516 +P 0.00834 2.94891 -0.01886 0.00112 0.00049 -0.000516 +P 0.03713 0.03713 2.90654 5.0e-6 5.0e-6 0.00283 +P 2.92843 11.69817 5.88523 0.000984 0.001962 -0.000184 +P 11.69817 2.92843 5.88523 0.001962 0.000984 -0.000184 +P 2.88619 5.88759 11.67123 0.000585 -0.002433 0.000609 +P 11.69615 5.88143 2.91709 0.003484 -0.00053 0.000803 +P 5.88759 2.88619 11.67123 -0.002433 0.000585 0.000609 +P 5.88143 11.69615 2.91709 -0.00053 0.003484 0.000803 +P 2.90862 5.85795 5.86198 -0.002221 0.001626 -0.000724 +P 5.85795 2.90862 5.86198 0.001626 -0.002221 -0.000724 +P 5.8292 5.8292 2.89521 0.000706 0.000706 0.002025 +P 2.9048 2.9048 8.74948 0.002353 0.002353 0.001747 +P 2.90145 8.79723 2.94256 -0.000691 -0.000333 0.001077 +P 8.79723 2.90145 2.94256 -0.000333 -0.000691 0.001077 +P 2.9302 2.9302 2.92153 -0.002959 -0.002959 -0.00331 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.00777154 stress="-25.73614 5.8935 2.20561 5.8935 -25.73614 2.20561 2.20561 2.20561 -22.21043" pbc="T T T" +In 9.87568 7.64985 7.42484 0.036915 -0.055633 -0.031843 +In 7.64985 9.87568 7.42484 -0.055633 0.036915 -0.031843 +In 7.18853 7.18853 10.3409 -0.068246 -0.068246 0.03091 +In 1.3554 10.32541 7.41215 0.080672 -0.045016 -0.026545 +In 1.30427 7.47582 10.2706 0.081935 -0.060167 -0.010172 +In 10.32541 1.3554 7.41215 -0.045016 0.080672 -0.026545 +In 10.30627 7.46445 1.40872 -0.002131 -0.05703 0.022309 +In 7.47582 1.30427 10.2706 -0.060167 0.081935 -0.010172 +In 7.46445 10.30627 1.40872 -0.05703 -0.002131 0.022309 +In 10.26561 10.26561 4.39032 -0.001655 -0.001655 0.007943 +In 10.25928 4.40915 10.2173 -0.011742 0.039625 -0.028393 +In 4.40915 10.25928 10.2173 0.039625 -0.011742 -0.028393 +In 7.3048 7.3048 4.37292 -0.101574 -0.101574 -0.054151 +In 7.35812 4.36592 7.30039 -0.038514 -0.015731 -0.013282 +In 4.36592 7.35812 7.30039 -0.015731 -0.038514 -0.013282 +In 1.37384 1.37384 10.18608 0.073458 0.073458 0.002708 +In 1.38714 10.22812 1.39226 0.095613 -0.026961 0.006567 +In 10.22812 1.38714 1.39226 -0.026961 0.095613 0.006567 +In 1.40613 7.35686 4.42805 0.032536 -0.027636 0.018479 +In 1.36001 4.48206 7.35913 0.108815 -0.038764 0.026206 +In 7.35686 1.40613 4.42805 -0.027636 0.032536 0.018479 +In 4.48206 1.36001 7.35913 -0.038764 0.108815 0.026206 +In 7.32344 4.37748 1.45259 0.023198 -0.04356 0.010331 +In 4.37748 7.32344 1.45259 -0.04356 0.023198 0.010331 +In 10.24064 4.40793 4.40352 -0.004851 0.010156 0.00187 +In 4.40793 10.24064 4.40352 0.010156 -0.004851 0.00187 +In 4.36435 4.36435 10.26294 -0.030146 -0.030146 -0.039192 +In 1.47764 1.47764 4.40038 0.020409 0.020409 0.089644 +In 1.45827 4.41146 1.44622 0.000918 0.072057 0.001823 +In 4.41146 1.45827 1.44622 0.072057 0.000918 0.001823 +In 4.37996 4.37996 4.40709 -0.018112 -0.018112 -0.014802 +P 11.49517 11.49517 9.02666 0.105719 0.105719 -0.055757 +P 11.47647 9.06861 11.54675 0.109728 -0.057985 0.044261 +P 9.06861 11.47647 11.54675 -0.057985 0.109728 0.044261 +P 11.63684 8.80678 5.93258 0.081006 -0.013596 -0.046353 +P 11.52582 6.0594 8.7394 0.065266 -0.136646 0.045546 +P 8.80678 11.63684 5.93258 -0.013596 0.081006 -0.046353 +P 8.82424 5.89446 0.01398 0.047212 -0.088568 0.006848 +P 6.0594 11.52582 8.7394 -0.136646 0.065266 0.045546 +P 5.89446 8.82424 0.01398 -0.088568 0.047212 0.006848 +P 8.77314 5.90439 5.87129 0.062164 -0.121377 -0.009296 +P 5.90439 8.77314 5.87129 -0.121377 0.062164 -0.009296 +P 5.83383 5.83383 8.73335 -0.046463 -0.046463 0.019425 +P 2.89791 8.80634 8.77763 -0.022937 0.025786 0.051166 +P 8.80634 2.89791 8.77763 0.025786 -0.022937 0.051166 +P 8.78285 8.78285 2.94894 0.056785 0.056785 -0.036516 +P 2.93328 0.00226 -0.01461 0.007727 0.022354 -0.003676 +P 0.00226 2.93328 -0.01461 0.022354 0.007727 -0.003676 +P 0.01702 0.01702 2.93375 0.053586 0.053586 -0.019685 +P 2.91875 11.6945 5.88999 0.003332 -5.7e-5 -0.014754 +P 11.6945 2.91875 5.88999 -5.7e-5 0.003332 -0.014754 +P 2.87281 5.92792 11.66199 -0.017125 -0.097127 -0.024226 +P 11.68857 5.89871 2.90873 0.018883 -0.054827 -0.019987 +P 5.92792 2.87281 11.66199 -0.097127 -0.017125 -0.024226 +P 5.89871 11.68857 2.90873 -0.054827 0.018883 -0.019987 +P 2.90538 5.86438 5.85828 -0.067633 0.007225 0.036306 +P 5.86438 2.90538 5.85828 0.007225 -0.067633 0.036306 +P 5.83642 5.83642 2.91152 0.009672 0.009672 -0.017006 +P 2.9003 2.9003 8.76455 -0.001585 -0.001585 -0.051764 +P 2.89813 8.79699 2.92105 -0.015969 0.025512 0.019892 +P 8.79699 2.89813 2.92105 0.025512 -0.015969 0.019892 +P 2.93315 2.93315 2.90768 0.011103 0.011103 0.012084 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.02848456 stress="-25.49535 5.82197 2.16865 5.82197 -25.49535 2.16865 2.16865 2.16865 -22.05762" pbc="T T T" +In 9.87808 7.64669 7.42291 0.05291 -0.060816 -0.033792 +In 7.64669 9.87808 7.42291 -0.060816 0.05291 -0.033792 +In 7.18462 7.18462 10.34295 -0.059919 -0.059919 0.059637 +In 1.36019 10.32267 7.4109 0.057298 -0.027278 -0.0242 +In 1.30901 7.47274 10.27026 0.056259 -0.064975 -0.005247 +In 10.32267 1.36019 7.4109 -0.027278 0.057298 -0.0242 +In 10.30607 7.46127 1.41015 0.008757 -0.043296 0.008043 +In 7.47274 1.30901 10.27026 -0.064975 0.056259 -0.005247 +In 7.46127 10.30607 1.41015 -0.043296 0.008757 0.008043 +In 10.26561 10.26561 4.3907 0.025047 0.025047 -0.000595 +In 10.25945 4.40918 10.21676 -0.003609 0.025965 -0.024719 +In 4.40918 10.25945 10.21676 0.025965 -0.003609 -0.024719 +In 7.30065 7.30065 4.37079 -0.061002 -0.061002 -0.022521 +In 7.35736 4.36378 7.30111 -0.036515 -0.013649 -0.012825 +In 4.36378 7.35736 7.30111 -0.013649 -0.036515 -0.012825 +In 1.37829 1.37829 10.18659 0.057593 0.057593 0.009551 +In 1.39276 10.22657 1.39264 0.067459 0.001001 0.009411 +In 10.22657 1.39276 1.39264 0.001001 0.067459 0.009411 +In 1.4083 7.3558 4.4274 0.013256 -0.035395 0.013279 +In 1.36676 4.47742 7.36122 0.056264 -0.017595 0.00704 +In 7.3558 1.4083 4.4274 -0.035395 0.013256 0.013279 +In 4.47742 1.36676 7.36122 -0.017595 0.056264 0.00704 +In 7.32485 4.37319 1.45255 0.009015 -0.030969 0.008473 +In 4.37319 7.32485 1.45255 -0.030969 0.009015 0.008473 +In 10.24087 4.40714 4.40271 0.010889 0.005832 -0.000775 +In 4.40714 10.24087 4.40271 0.005832 0.010889 -0.000775 +In 4.36179 4.36179 10.26177 -0.024668 -0.024668 -0.045435 +In 1.47937 1.47937 4.40526 0.009209 0.009209 0.057496 +In 1.45869 4.41435 1.44664 -0.003479 0.036524 -0.00083 +In 4.41435 1.45869 1.44664 0.036524 -0.003479 -0.00083 +In 4.37886 4.37886 4.4081 -0.009081 -0.009081 -0.018036 +P 11.50138 11.50138 9.02307 0.099634 0.099634 -0.067747 +P 11.48301 9.06502 11.54925 0.101321 -0.070849 0.042205 +P 9.06502 11.48301 11.54925 -0.070849 0.101321 0.042205 +P 11.64122 8.80598 5.93012 0.052777 -0.010395 -0.029871 +P 11.52939 6.05188 8.74181 0.069714 -0.092658 0.020112 +P 8.80598 11.64122 5.93012 -0.010395 0.052777 -0.029871 +P 8.82676 5.8897 0.0143 0.01154 -0.057425 0.006662 +P 6.05188 11.52939 8.74181 -0.092658 0.069714 0.020112 +P 5.8897 8.82676 0.0143 -0.057425 0.01154 0.006662 +P 8.77662 5.89759 5.87078 0.013162 -0.065242 -0.014515 +P 5.89759 8.77662 5.87078 -0.065242 0.013162 -0.014515 +P 5.83131 5.83131 8.73447 -0.041792 -0.041792 0.000889 +P 2.89812 8.80711 8.77961 -0.01293 0.007257 0.041217 +P 8.80711 2.89812 8.77961 0.007257 -0.01293 0.041217 +P 8.78576 8.78576 2.94695 0.014006 0.014006 -0.00759 +P 2.93553 0.00255 -0.01609 0.003544 0.032928 0.011011 +P 0.00255 2.93553 -0.01609 0.032928 0.003544 0.011011 +P 0.01981 0.01981 2.9323 0.042407 0.042407 -0.013349 +P 2.92094 11.69415 5.88952 0.000324 0.011948 -0.002047 +P 11.69415 2.92094 5.88952 0.011948 0.000324 -0.002047 +P 2.87395 5.92228 11.66059 -0.013576 -0.059793 -0.014907 +P 11.68941 5.89591 2.9089 0.017228 -0.031688 -0.010609 +P 5.92228 2.87395 11.66059 -0.059793 -0.013576 -0.014907 +P 5.89591 11.68941 2.9089 -0.031688 0.017228 -0.010609 +P 2.90233 5.86365 5.85916 -0.035535 0.004379 0.030752 +P 5.86365 2.90233 5.85916 0.004379 -0.035535 0.030752 +P 5.83558 5.83558 2.90918 -0.004989 -0.004989 -0.023692 +P 2.90058 2.90058 8.75941 0.001609 0.001609 -0.004559 +P 2.89749 8.79794 2.92386 -0.006345 0.011771 0.006045 +P 8.79794 2.89749 2.92386 0.011771 -0.006345 0.006045 +P 2.9334 2.9334 2.90705 0.00664 0.00664 0.016123 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04744127 stress="-24.90818 5.63234 2.07258 5.63234 -24.90818 2.07258 2.07258 2.07258 -21.6507" pbc="T T T" +In 9.88355 7.63952 7.41853 0.087959 -0.072164 -0.038029 +In 7.63952 9.88355 7.41853 -0.072164 0.087959 -0.038029 +In 7.17574 7.17574 10.34761 -0.040019 -0.040019 0.122396 +In 1.37108 10.31645 7.40806 0.002775 0.013955 -0.019532 +In 1.31978 7.46573 10.2695 -0.001524 -0.076673 0.006781 +In 10.31645 1.37108 7.40806 0.013955 0.002775 -0.019532 +In 10.30562 7.45405 1.41339 0.033611 -0.01225 -0.02395 +In 7.46573 1.31978 10.2695 -0.076673 -0.001524 0.006781 +In 7.45405 10.30562 1.41339 -0.01225 0.033611 -0.02395 +In 10.26559 10.26559 4.39155 0.084938 0.084938 -0.018843 +In 10.25983 4.40925 10.21555 0.013795 -0.005713 -0.016528 +In 4.40925 10.25983 10.21555 -0.005713 0.013795 -0.016528 +In 7.29122 7.29122 4.36596 0.028784 0.028784 0.047691 +In 7.35562 4.35892 7.30274 -0.031978 -0.008874 -0.012366 +In 4.35892 7.35562 7.30274 -0.008874 -0.031978 -0.012366 +In 1.3884 1.3884 10.18774 0.021019 0.021019 0.025725 +In 1.40552 10.22305 1.39349 0.003848 0.064797 0.014639 +In 10.22305 1.40552 1.39349 0.064797 0.003848 0.014639 +In 1.41323 7.35339 4.42595 -0.030793 -0.053278 0.001726 +In 1.38209 4.46689 7.36596 -0.070093 0.036888 -0.040743 +In 7.35339 1.41323 4.42595 -0.053278 -0.030793 0.001726 +In 4.46689 1.38209 7.36596 0.036888 -0.070093 -0.040743 +In 7.32804 4.36344 1.45244 -0.023377 -0.00233 0.004066 +In 4.36344 7.32804 1.45244 -0.00233 -0.023377 0.004066 +In 10.24137 4.40536 4.40086 0.047745 -0.004344 -0.008027 +In 4.40536 10.24137 4.40086 -0.004344 0.047745 -0.008027 +In 4.35599 4.35599 10.25913 -0.012071 -0.012071 -0.061297 +In 1.48329 1.48329 4.41636 -0.016084 -0.016084 -0.015241 +In 1.45965 4.4209 1.44761 -0.013169 -0.044205 -0.007146 +In 4.4209 1.45965 1.44761 -0.044205 -0.013169 -0.007146 +In 4.37635 4.37635 4.41039 0.011061 0.011061 -0.025889 +P 11.51549 11.51549 9.01492 0.085756 0.085756 -0.095481 +P 11.49788 9.05685 11.55493 0.082005 -0.10015 0.037286 +P 9.05685 11.49788 11.55493 -0.10015 0.082005 0.037286 +P 11.65116 8.80416 5.92454 -0.011203 -0.002511 0.007343 +P 11.53751 6.03477 8.74729 0.082509 0.007239 -0.03844 +P 8.80416 11.65116 5.92454 -0.002511 -0.011203 0.007343 +P 8.83248 5.87891 0.01503 -0.069391 0.012998 0.00801 +P 6.03477 11.53751 8.74729 0.007239 0.082509 -0.03844 +P 5.87891 8.83248 0.01503 0.012998 -0.069391 0.00801 +P 8.78453 5.88213 5.86963 -0.097249 0.060486 -0.021664 +P 5.88213 8.78453 5.86963 0.060486 -0.097249 -0.021664 +P 5.82559 5.82559 8.73702 -0.031159 -0.031159 -0.041227 +P 2.89859 8.80885 8.7841 0.010035 -0.0351 0.018867 +P 8.80885 2.89859 8.7841 -0.0351 0.010035 0.018867 +P 8.79236 8.79236 2.94243 -0.080107 -0.080107 0.053298 +P 2.94066 0.00321 -0.01945 -0.006419 0.057132 0.044757 +P 0.00321 2.94066 -0.01945 0.057132 -0.006419 0.044757 +P 0.02614 0.02614 2.92902 0.017653 0.017653 0.001225 +P 2.92592 11.69336 5.88845 -0.006684 0.039934 0.02759 +P 11.69336 2.92592 5.88845 0.039934 -0.006684 0.02759 +P 2.87655 5.90946 11.6574 -0.00615 0.026362 0.006585 +P 11.69132 5.88955 2.90929 0.012804 0.021467 0.011138 +P 5.90946 2.87655 11.6574 0.026362 -0.00615 0.006585 +P 5.88955 11.69132 2.90929 0.021467 0.012804 0.011138 +P 2.8954 5.86198 5.86116 0.037318 -0.001963 0.018475 +P 5.86198 2.8954 5.86116 -0.001963 0.037318 0.018475 +P 5.83367 5.83367 2.90384 -0.038757 -0.038757 -0.039771 +P 2.90121 2.90121 8.74771 0.008444 0.008444 0.11082 +P 2.89606 8.80008 2.93026 0.015715 -0.019746 -0.025271 +P 8.80008 2.89606 2.93026 -0.019746 0.015715 -0.025271 +P 2.93398 2.93398 2.90562 -0.003502 -0.003502 0.025458 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.06506149 stress="-24.33629 5.72042 2.02979 5.72042 -24.33629 2.02979 2.02979 2.02979 -21.20824" pbc="T T T" +In 9.89209 7.63144 7.41403 0.065308 -0.056555 -0.030184 +In 7.63144 9.89209 7.41403 -0.056555 0.065308 -0.030184 +In 7.16929 7.16929 10.3583 -0.059019 -0.059019 0.060683 +In 1.37566 10.31495 7.40551 0.003158 -0.000157 -0.010745 +In 1.324 7.45739 10.26969 0.002949 -0.05634 0.009572 +In 10.31495 1.37566 7.40551 -0.000157 0.003158 -0.010745 +In 10.30785 7.45027 1.41297 -0.002304 0.005016 -0.003683 +In 7.45739 1.324 10.26969 -0.05634 0.002949 0.009572 +In 7.45027 10.30785 1.41297 0.005016 -0.002304 -0.003683 +In 10.2717 10.2717 4.39054 0.036915 0.036915 -0.02596 +In 10.26097 4.40887 10.21387 0.016015 -0.00572 0.001381 +In 4.40887 10.26097 10.21387 -0.00572 0.016015 0.001381 +In 7.2895 7.2895 4.36746 0.011446 0.011446 0.009342 +In 7.35261 4.35633 7.30251 -0.004977 0.004808 0.001266 +In 4.35633 7.35261 7.30251 0.004808 -0.004977 0.001266 +In 1.39397 1.39397 10.19006 0.007472 0.007472 0.02868 +In 1.41092 10.22631 1.39489 -0.006172 0.049344 0.011119 +In 10.22631 1.41092 1.39489 0.049344 -0.006172 0.011119 +In 1.413 7.34858 4.42549 -0.012806 -0.024006 0.005111 +In 1.3832 4.46531 7.36494 -0.045306 0.025439 -0.027148 +In 7.34858 1.413 4.42549 -0.024006 -0.012806 0.005111 +In 4.46531 1.3832 7.36494 0.025439 -0.045306 -0.027148 +In 7.32764 4.35935 1.45269 -0.029671 0.002107 0.000551 +In 4.35935 7.32764 1.45269 0.002107 -0.029671 0.000551 +In 10.24502 4.40433 4.39954 0.018507 0.00162 0.007044 +In 4.40433 10.24502 4.39954 0.00162 0.018507 0.007044 +In 4.35279 4.35279 10.25366 0.011064 0.011064 -0.017072 +In 1.48371 1.48371 4.41972 -0.006371 -0.006371 -0.028802 +In 1.45908 4.42035 1.44748 0.011095 -0.035767 0.009015 +In 4.42035 1.45908 1.44748 -0.035767 0.011095 0.009015 +In 4.37613 4.37613 4.40945 0.012406 0.012406 -0.01515 +P 11.52734 11.52734 9.00476 0.066535 0.066535 -0.074914 +P 11.50976 9.04636 11.55989 0.069185 -0.078348 0.033145 +P 9.04636 11.50976 11.55989 -0.078348 0.069185 0.033145 +P 11.65435 8.80325 5.92283 -0.012914 0.010681 0.000314 +P 11.54671 6.02841 8.74672 0.037694 0.025657 -0.040329 +P 8.80325 11.65435 5.92283 0.010681 -0.012914 0.000314 +P 8.82978 5.8755 0.01591 -0.030775 0.006785 0.014038 +P 6.02841 11.54671 8.74672 0.025657 0.037694 -0.040329 +P 5.8755 8.82978 0.01591 0.006785 -0.030775 0.014038 +P 8.7807 5.88028 5.8676 -0.070086 0.034874 -0.014262 +P 5.88028 8.7807 5.8676 0.034874 -0.070086 -0.014262 +P 5.82104 5.82104 8.73507 0.003136 0.003136 -0.011677 +P 2.8995 8.80702 8.78727 0.005808 -0.034388 -0.004258 +P 8.80702 2.8995 8.78727 -0.034388 0.005808 -0.004258 +P 8.78925 8.78925 2.94446 -0.035152 -0.035152 0.032028 +P 2.94226 0.00759 -0.01757 -0.00728 0.021575 0.020743 +P 0.00759 2.94226 -0.01757 0.021575 -0.00728 0.020743 +P 0.02996 0.02996 2.92779 0.011996 0.011996 -0.003632 +P 2.92744 11.69591 5.89001 -0.009401 0.023349 0.009652 +P 11.69591 2.92744 5.89001 0.023349 -0.009401 0.009652 +P 2.87715 5.9062 11.65659 0.005597 0.015977 0.015881 +P 11.69301 5.88854 2.91025 0.005468 0.010447 -0.000671 +P 5.9062 2.87715 11.65659 0.015977 0.005597 0.015881 +P 5.88854 11.69301 2.91025 0.010447 0.005468 -0.000671 +P 2.8953 5.86117 5.8633 0.037028 -0.017599 -0.009757 +P 5.86117 2.8953 5.8633 -0.017599 0.037028 -0.009757 +P 5.83012 5.83012 2.89883 -0.011903 -0.011903 -0.004739 +P 2.90208 2.90208 8.751 -0.003653 -0.003653 0.051522 +P 2.89661 8.79952 2.93101 0.008502 -0.017864 -0.009117 +P 8.79952 2.89661 2.93101 -0.017864 0.008502 -0.009117 +P 2.93396 2.93396 2.90688 -0.01043 -0.01043 0.02233 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.07469431 stress="-23.41785 5.84589 1.96831 5.84589 -23.41785 1.9683 1.96831 1.9683 -20.49604" pbc="T T T" +In 9.90528 7.61894 7.40707 0.034348 -0.038849 -0.01959 +In 7.61894 9.90528 7.40707 -0.038849 0.034348 -0.01959 +In 7.15932 7.15932 10.37483 -0.088097 -0.088097 -0.0308 +In 1.38274 10.31264 7.40157 0.003096 -0.02227 0.003779 +In 1.33053 7.44449 10.26997 0.009299 -0.024012 0.012367 +In 10.31264 1.38274 7.40157 -0.02227 0.003096 0.003779 +In 10.31132 7.44442 1.41231 -0.057512 0.031285 0.026996 +In 7.44449 1.33053 10.26997 -0.024012 0.009299 0.012367 +In 7.44442 10.31132 1.41231 0.031285 -0.057512 0.026996 +In 10.28115 10.28115 4.38897 -0.035778 -0.035778 -0.034897 +In 10.26274 4.40828 10.21128 0.019033 -0.00556 0.028814 +In 4.40828 10.26274 10.21128 -0.00556 0.019033 0.028814 +In 7.28685 7.28685 4.36977 -0.013884 -0.013884 -0.050147 +In 7.34797 4.35232 7.30215 0.037523 0.026391 0.023237 +In 4.35232 7.34797 7.30215 0.026391 0.037523 0.023237 +In 1.4026 1.4026 10.19364 -0.014132 -0.014132 0.034412 +In 1.41928 10.23133 1.39705 -0.021941 0.025404 0.005075 +In 10.23133 1.41928 1.39705 0.025404 -0.021941 0.005075 +In 1.41263 7.34115 4.42478 0.015471 0.021534 0.010791 +In 1.38492 4.46287 7.36335 -0.005433 0.006822 -0.007561 +In 7.34115 1.41263 4.42478 0.021534 0.015471 0.010791 +In 4.46287 1.38492 7.36335 0.006822 -0.005433 -0.007561 +In 7.32702 4.35303 1.45307 -0.039935 0.009163 -0.005088 +In 4.35303 7.32702 1.45307 0.009163 -0.039935 -0.005088 +In 10.25065 4.40274 4.39749 -0.025999 0.010479 0.02995 +In 4.40274 10.25065 4.39749 0.010479 -0.025999 0.02995 +In 4.34784 4.34784 10.24519 0.049377 0.049377 0.05439 +In 1.48436 1.48436 4.42492 0.008671 0.008671 -0.050388 +In 1.45821 4.4195 1.44728 0.04954 -0.022125 0.034801 +In 4.4195 1.45821 1.44728 -0.022125 0.04954 0.034801 +In 4.37581 4.37581 4.40799 0.014609 0.014609 0.001347 +P 11.54565 11.54565 8.98906 0.037678 0.037678 -0.044398 +P 11.52813 9.03013 11.56757 0.049478 -0.044442 0.027697 +P 9.03013 11.52813 11.56757 -0.044442 0.049478 0.027697 +P 11.65928 8.80184 5.92018 -0.01605 0.031894 -0.0101 +P 11.56095 6.01859 8.74584 -0.033804 0.055463 -0.041949 +P 8.80184 11.65928 5.92018 0.031894 -0.01605 -0.0101 +P 8.82562 5.87024 0.01726 0.029712 -0.002732 0.023115 +P 6.01859 11.56095 8.74584 0.055463 -0.033804 -0.041949 +P 5.87024 8.82562 0.01726 -0.002732 0.029712 0.023115 +P 8.77479 5.87741 5.86447 -0.028357 -0.00378 -0.001272 +P 5.87741 8.77479 5.86447 -0.00378 -0.028357 -0.001272 +P 5.81402 5.81402 8.73206 0.05578 0.05578 0.032905 +P 2.90091 8.80419 8.79216 -0.000919 -0.033255 -0.040162 +P 8.80419 2.90091 8.79216 -0.033255 -0.000919 -0.040162 +P 8.78443 8.78443 2.94759 0.032842 0.032842 -0.001869 +P 2.94473 0.01436 -0.01468 -0.009582 -0.034087 -0.017119 +P 0.01436 2.94473 -0.01468 -0.034087 -0.009582 -0.017119 +P 0.03586 0.03586 2.92588 0.00358 0.00358 -0.011298 +P 2.92979 11.69987 5.89242 -0.013908 -0.002982 -0.018553 +P 11.69987 2.92979 5.89242 -0.002982 -0.013908 -0.018553 +P 2.87808 5.90117 11.65534 0.024847 -0.000763 0.030891 +P 11.69562 5.88697 2.91173 -0.006336 -0.006719 -0.019325 +P 5.90117 2.87808 11.65534 -0.000763 0.024847 0.030891 +P 5.88697 11.69562 2.91173 -0.006719 -0.006336 -0.019325 +P 2.89515 5.85992 5.8666 0.036007 -0.041797 -0.053963 +P 5.85992 2.89515 5.8666 -0.041797 0.036007 -0.053963 +P 5.82462 5.82462 2.89109 0.028568 0.028568 0.048548 +P 2.90341 2.90341 8.75607 -0.024329 -0.024329 -0.043366 +P 2.89747 8.79865 2.93217 -0.002672 -0.014642 0.016176 +P 8.79865 2.89747 2.93217 -0.014642 -0.002672 0.016176 +P 2.93392 2.93392 2.90883 -0.021213 -0.021213 0.017545 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08370898 stress="-22.84584 5.57296 1.94762 5.57296 -22.84584 1.94762 1.94762 1.94762 -19.98311" pbc="T T T" +In 9.91408 7.61002 7.40229 -0.003298 -0.003837 -0.028022 +In 7.61002 9.91408 7.40229 -0.003837 -0.003298 -0.028022 +In 7.14681 7.14681 10.37888 -0.022093 -0.022093 0.045242 +In 1.38601 10.30956 7.40026 0.008305 -0.020451 -0.006882 +In 1.33415 7.4368 10.27126 0.016263 -0.008878 0.000624 +In 10.30956 1.38601 7.40026 -0.020451 0.008305 -0.006882 +In 10.30735 7.4449 1.41458 -0.031632 0.015018 0.020821 +In 7.4368 1.33415 10.27126 -0.008878 0.016263 0.000624 +In 7.4449 10.30735 1.41458 0.015018 -0.031632 0.020821 +In 10.28175 10.28175 4.38502 -0.023244 -0.023244 -0.017744 +In 10.26528 4.40751 10.2129 -0.002892 0.006764 -0.012188 +In 4.40751 10.26528 10.2129 0.006764 -0.002892 -0.012188 +In 7.28442 7.28442 4.36601 0.011923 0.011923 -0.027328 +In 7.34955 4.35312 7.30419 -0.001654 0.0107 -0.002052 +In 4.35312 7.34955 7.30419 0.0107 -0.001654 -0.002052 +In 1.4049 1.4049 10.1984 -0.0047 -0.0047 0.018927 +In 1.42073 10.23585 1.39844 -0.001445 -0.0128 0.014734 +In 10.23585 1.42073 1.39844 -0.0128 -0.001445 0.014734 +In 1.41394 7.34005 4.42549 0.007365 0.01659 0.007001 +In 1.38513 4.46249 7.36197 0.010013 0.001382 -0.015345 +In 7.34005 1.41394 4.42549 0.01659 0.007365 0.007001 +In 4.46249 1.38513 7.36197 0.001382 0.010013 -0.015345 +In 7.323 4.35123 1.45275 0.003883 0.016892 0.018599 +In 4.35123 7.323 1.45275 0.016892 0.003883 0.018599 +In 10.25057 4.40306 4.39946 -0.027757 0.007181 0.014166 +In 4.40306 10.25057 4.39946 0.007181 -0.027757 0.014166 +In 4.35041 4.35041 10.24675 0.01581 0.01581 0.01849 +In 1.48546 1.48546 4.42236 -0.005788 -0.005788 -0.012076 +In 1.46251 4.41705 1.45048 0.013183 -0.015144 0.014645 +In 4.41705 1.46251 1.45048 -0.015144 0.013183 0.014645 +In 4.37705 4.37705 4.4075 0.003545 0.003545 -0.022738 +P 11.55692 11.55692 8.97826 0.010619 0.010619 -0.021065 +P 11.54053 9.0191 11.57342 0.023341 -0.026706 0.02201 +P 9.0191 11.54053 11.57342 -0.026706 0.023341 0.02201 +P 11.65984 8.80426 5.91811 -0.00887 0.017976 -0.020357 +P 11.56375 6.01968 8.74151 -0.037083 0.012902 -0.004849 +P 8.80426 11.65984 5.91811 0.017976 -0.00887 -0.020357 +P 8.82666 5.86777 0.02 -0.001982 0.004767 0.005388 +P 6.01968 11.56375 8.74151 0.012902 -0.037083 -0.004849 +P 5.86777 8.82666 0.02 0.004767 -0.001982 0.005388 +P 8.76962 5.87584 5.86303 -0.002163 0.006168 -0.009159 +P 5.87584 8.76962 5.86303 0.006168 -0.002163 -0.009159 +P 5.81632 5.81632 8.7339 0.007103 0.007103 -0.023534 +P 2.90141 8.79987 8.79044 0.001869 -0.002369 -0.001156 +P 8.79987 2.90141 8.79044 -0.002369 0.001869 -0.001156 +P 8.7855 8.7855 2.94873 0.016 0.016 0.004728 +P 2.94487 0.014 -0.01507 0.003981 -0.006589 0.003589 +P 0.014 2.94487 -0.01507 -0.006589 0.003981 0.003589 +P 0.03868 0.03868 2.92401 -0.013024 -0.013024 0.001282 +P 2.92947 11.70125 5.89168 -0.01084 -0.012187 -0.023204 +P 11.70125 2.92947 5.89168 -0.012187 -0.01084 -0.023204 +P 2.88081 5.89898 11.65772 0.012315 -0.02117 0.019891 +P 11.69612 5.88568 2.91053 -0.00968 -0.003316 -0.003804 +P 5.89898 2.88081 11.65772 -0.02117 0.012315 0.019891 +P 5.88568 11.69612 2.91053 -0.003316 -0.00968 -0.003804 +P 2.89848 5.85545 5.8629 0.021558 0.00154 -0.008535 +P 5.85545 2.89848 5.8629 0.00154 0.021558 -0.008535 +P 5.82499 5.82499 2.8924 0.011292 0.011292 0.015822 +P 2.90168 2.90168 8.75412 0.011836 0.011836 -0.010567 +P 2.89758 8.79691 2.93418 0.004042 -0.000825 0.001305 +P 8.79691 2.89758 2.93418 -0.000825 0.004042 0.001305 +P 2.93191 2.93191 2.9113 0.010293 0.010293 0.016119 +62 +Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08428316 stress="-22.58793 5.4522 1.93927 5.4522 -22.58793 1.93927 1.93927 1.93927 -19.75079" pbc="T T T" +In 9.9179 7.60614 7.40021 -0.018483 0.010306 -0.0325 +In 7.60614 9.9179 7.40021 0.010306 -0.018483 -0.0325 +In 7.14138 7.14138 10.38065 0.007171 0.007171 0.079737 +In 1.38743 10.30823 7.3997 0.01056 -0.019723 -0.011452 +In 1.33573 7.43345 10.27182 0.019442 -0.00232 -0.00461 +In 10.30823 1.38743 7.3997 -0.019723 0.01056 -0.011452 +In 10.30563 7.44512 1.41557 -0.020341 0.00808 0.017953 +In 7.43345 1.33573 10.27182 -0.00232 0.019442 -0.00461 +In 7.44512 10.30563 1.41557 0.00808 -0.020341 0.017953 +In 10.28202 10.28202 4.38331 -0.017813 -0.017813 -0.010557 +In 10.26639 4.40717 10.2136 -0.012444 0.012065 -0.029722 +In 4.40717 10.26639 10.2136 0.012065 -0.012444 -0.029722 +In 7.28337 7.28337 4.36438 0.023213 0.023213 -0.017642 +In 7.35024 4.35346 7.30507 -0.018598 0.004148 -0.012831 +In 4.35346 7.35024 7.30507 0.004148 -0.018598 -0.012831 +In 1.40589 1.40589 10.20046 -0.000742 -0.000742 0.012359 +In 1.42136 10.23781 1.39904 0.007325 -0.029292 0.018773 +In 10.23781 1.42136 1.39904 -0.029292 0.007325 0.018773 +In 1.4145 7.33957 4.42581 0.004044 0.014166 0.0053 +In 1.38522 4.46232 7.36137 0.016861 -0.001133 -0.019013 +In 7.33957 1.4145 4.42581 0.014166 0.004044 0.0053 +In 4.46232 1.38522 7.36137 -0.001133 0.016861 -0.019013 +In 7.32125 4.35045 1.45262 0.022814 0.020345 0.028966 +In 4.35045 7.32125 1.45262 0.020345 0.022814 0.028966 +In 10.25054 4.4032 4.40031 -0.02828 0.005673 0.007351 +In 4.4032 10.25054 4.40031 0.005673 -0.02828 0.007351 +In 4.35152 4.35152 10.24743 0.001489 0.001489 0.003361 +In 1.48593 1.48593 4.42125 -0.012101 -0.012101 0.004474 +In 1.46438 4.41599 1.45187 -0.002477 -0.012073 0.005946 +In 4.41599 1.46438 1.45187 -0.012073 -0.002477 0.005946 +In 4.37758 4.37758 4.40729 -0.001183 -0.001183 -0.033491 +P 11.56182 11.56182 8.97357 -0.000942 -0.000942 -0.011314 +P 11.54592 9.01431 11.57596 0.011833 -0.019021 0.019922 +P 9.01431 11.54592 11.57596 -0.019021 0.011833 0.019922 +P 11.66008 8.80531 5.91721 -0.006008 0.012059 -0.024569 +P 11.56497 6.02016 8.73964 -0.038278 -0.005492 0.01152 +P 8.80531 11.66008 5.91721 0.012059 -0.006008 -0.024569 +P 8.82711 5.86669 0.0212 -0.015878 0.008017 -0.002356 +P 6.02016 11.56497 8.73964 -0.005492 -0.038278 0.01152 +P 5.86669 8.82711 0.0212 0.008017 -0.015878 -0.002356 +P 8.76738 5.87516 5.8624 0.009072 0.010807 -0.012274 +P 5.87516 8.76738 5.8624 0.010807 0.009072 -0.012274 +P 5.81731 5.81731 8.7347 -0.014508 -0.014508 -0.049326 +P 2.90163 8.79799 8.78969 0.002803 0.01105 0.015824 +P 8.79799 2.90163 8.78969 0.01105 0.002803 0.015824 +P 8.78597 8.78597 2.94922 0.008612 0.008612 0.007669 +P 2.94493 0.01385 -0.01524 0.009763 0.005371 0.012569 +P 0.01385 2.94493 -0.01524 0.005371 0.009763 0.012569 +P 0.03991 0.03991 2.9232 -0.020273 -0.020273 0.00677 +P 2.92933 11.70186 5.89136 -0.00947 -0.016332 -0.025204 +P 11.70186 2.92933 5.89136 -0.016332 -0.00947 -0.025204 +P 2.882 5.89802 11.65876 0.00682 -0.03019 0.014974 +P 11.69634 5.88512 2.91001 -0.011226 -0.001837 0.002989 +P 5.89802 2.882 11.65876 -0.03019 0.00682 0.014974 +P 5.88512 11.69634 2.91001 -0.001837 -0.011226 0.002989 +P 2.89993 5.85351 5.86129 0.014855 0.020499 0.011294 +P 5.85351 2.89993 5.86129 0.020499 0.014855 0.011294 +P 5.82516 5.82516 2.89297 0.00366 0.00366 0.001388 +P 2.90093 2.90093 8.75327 0.027285 0.027285 0.003467 +P 2.89763 8.79615 2.93506 0.006985 0.005177 -0.005003 +P 8.79615 2.89763 2.93506 0.005177 0.006985 -0.005003 +P 2.93104 2.93104 2.91238 0.024084 0.024084 0.015408 diff --git a/examples/PACKAGES/pod/InP/XYZ/vP.xyz b/examples/PACKAGES/pod/InP/XYZ/vP.xyz new file mode 100644 index 0000000000..886820c87b --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/vP.xyz @@ -0,0 +1,2170 @@ +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51862252 stress="-11.45912 -0.09834 -0.09834 -0.09834 -11.45912 -0.09834 -0.09834 -0.09834 -11.45912" pbc="T T T" +In 10.04183 10.04183 10.04183 0.04105 0.04105 0.04105 +In 10.10104 7.47632 7.47632 0.039827 -0.034437 -0.034437 +In 7.47632 10.10104 7.47632 -0.034437 0.039827 -0.034437 +In 7.47632 7.47632 10.10104 -0.034437 -0.034437 0.039827 +In 13.15807 10.24891 7.31198 0.00472 -0.008807 0.001256 +In 13.15807 7.31198 10.24891 0.00472 0.001256 -0.008807 +In 10.24891 13.15807 7.31198 -0.008807 0.00472 0.001256 +In 10.24891 7.31198 13.15807 -0.008807 0.001256 0.00472 +In 7.31198 13.15807 10.24891 0.001256 0.00472 -0.008807 +In 7.31198 10.24891 13.15807 0.001256 -0.008807 0.00472 +In 10.24668 10.24668 4.39645 -0.002996 -0.002996 -0.005729 +In 10.24668 4.39645 10.24668 -0.002996 -0.005729 -0.002996 +In 4.39645 10.24668 10.24668 -0.005729 -0.002996 -0.002996 +In 7.31657 7.31657 4.40379 0.002942 0.002942 -0.006923 +In 7.31657 4.40379 7.31657 0.002942 -0.006923 0.002942 +In 4.40379 7.31657 7.31657 -0.006923 0.002942 0.002942 +In 13.12312 13.12312 10.23697 0.004826 0.004826 -0.006844 +In 13.12312 10.23697 13.12312 0.004826 -0.006844 0.004826 +In 10.23697 13.12312 13.12312 -0.006844 0.004826 0.004826 +In 13.13821 7.31463 4.42024 0.000199 0.010793 -0.000252 +In 13.13821 4.42024 7.31463 0.000199 -0.000252 0.010793 +In 7.31463 13.13821 4.42024 0.010793 0.000199 -0.000252 +In 4.42024 13.13821 7.31463 -0.000252 0.000199 0.010793 +In 7.31463 4.42024 13.13821 0.010793 -0.000252 0.000199 +In 4.42024 7.31463 13.13821 -0.000252 0.010793 0.000199 +In 10.24391 4.42578 4.42578 -0.009896 -0.002106 -0.002106 +In 4.42578 10.24391 4.42578 -0.002106 -0.009896 -0.002106 +In 4.42578 4.42578 10.24391 -0.002106 -0.002106 -0.009896 +In 16.0913 10.23518 10.23518 0.00467 -0.001016 -0.001016 +In 10.23518 16.0913 10.23518 -0.001016 0.00467 -0.001016 +In 10.23518 10.23518 16.0913 -0.001016 -0.001016 0.00467 +In 16.09331 7.32162 7.32162 0.001949 -0.002177 -0.002177 +In 13.1702 13.1702 4.3879 9.8e-5 9.8e-5 -0.001612 +In 13.1702 4.3879 13.1702 9.8e-5 -0.001612 9.8e-5 +In 7.32162 16.09331 7.32162 -0.002177 0.001949 -0.002177 +In 7.32162 7.32162 16.09331 -0.002177 -0.002177 0.001949 +In 4.3879 13.1702 13.1702 -0.001612 9.8e-5 9.8e-5 +In 10.23798 7.3212 1.46359 -0.000198 -3.9e-5 -0.000639 +In 7.3212 10.23798 1.46359 -3.9e-5 -0.000198 -0.000639 +In 10.23798 1.46359 7.3212 -0.000198 -0.000639 -3.9e-5 +In 7.3212 1.46359 10.23798 -3.9e-5 -0.000639 -0.000198 +In 1.46359 10.23798 7.3212 -0.000639 -0.000198 -3.9e-5 +In 1.46359 7.3212 10.23798 -0.000639 -3.9e-5 -0.000198 +In 4.39172 4.39172 4.39172 -0.002297 -0.002297 -0.002297 +In 16.09252 13.16747 7.31818 0.003062 -9.6e-5 -0.001008 +In 13.16747 16.09252 7.31818 -9.6e-5 0.003062 -0.001008 +In 16.09252 7.31818 13.16747 0.003062 -0.001008 -9.6e-5 +In 13.16747 7.31818 16.09252 -9.6e-5 -0.001008 0.003062 +In 7.31818 16.09252 13.16747 -0.001008 0.003062 -9.6e-5 +In 7.31818 13.16747 16.09252 -0.001008 -9.6e-5 0.003062 +In 16.09301 10.24 4.39155 0.001501 -0.00159 -0.002438 +In 16.09301 4.39155 10.24 0.001501 -0.002438 -0.00159 +In 10.24 16.09301 4.39155 -0.00159 0.001501 -0.002438 +In 10.24 4.39155 16.09301 -0.00159 -0.002438 0.001501 +In 4.39155 16.09301 10.24 -0.002438 0.001501 -0.00159 +In 4.39155 10.24 16.09301 -0.002438 -0.00159 0.001501 +In 13.16629 10.23973 1.46346 0.002214 -0.00035 0.000733 +In 10.23973 13.16629 1.46346 -0.00035 0.002214 0.000733 +In 13.16629 1.46346 10.23973 0.002214 0.000733 -0.00035 +In 10.23973 1.46346 13.16629 -0.00035 0.000733 0.002214 +In 1.46346 13.16629 10.23973 0.000733 0.002214 -0.00035 +In 1.46346 10.23973 13.16629 0.000733 -0.00035 0.002214 +In 7.31967 4.39373 1.46788 -0.000698 -0.001972 -0.00262 +In 7.31967 1.46788 4.39373 -0.000698 -0.00262 -0.001972 +In 4.39373 7.31967 1.46788 -0.001972 -0.000698 -0.00262 +In 4.39373 1.46788 7.31967 -0.001972 -0.00262 -0.000698 +In 1.46788 7.31967 4.39373 -0.00262 -0.000698 -0.001972 +In 1.46788 4.39373 7.31967 -0.00262 -0.001972 -0.000698 +In 16.08686 13.16149 13.16149 0.003323 0.003214 0.003214 +In 13.16149 16.08686 13.16149 0.003214 0.003323 0.003214 +In 13.16149 13.16149 16.08686 0.003214 0.003214 0.003323 +In 16.09446 4.39275 4.39275 -0.000285 -0.000529 -0.000529 +In 4.39275 16.09446 4.39275 -0.000529 -0.000285 -0.000529 +In 4.39275 4.39275 16.09446 -0.000529 -0.000529 -0.000285 +In 13.16582 4.39168 1.46493 0.001456 -0.000228 -1.6e-5 +In 13.16582 1.46493 4.39168 0.001456 -1.6e-5 -0.000228 +In 4.39168 13.16582 1.46493 -0.000228 0.001456 -1.6e-5 +In 1.46493 13.16582 4.39168 -1.6e-5 0.001456 -0.000228 +In 4.39168 1.46493 13.16582 -0.000228 -1.6e-5 0.001456 +In 1.46493 4.39168 13.16582 -1.6e-5 -0.000228 0.001456 +In 16.0823 16.0823 10.23683 0.003684 0.003684 -0.000892 +In 16.0823 10.23683 16.0823 0.003684 -0.000892 0.003684 +In 10.23683 16.0823 16.0823 -0.000892 0.003684 0.003684 +In 16.08939 7.31991 1.47035 -0.001423 0.002442 0.000862 +In 16.08939 1.47035 7.31991 -0.001423 0.000862 0.002442 +In 7.31991 16.08939 1.47035 0.002442 -0.001423 0.000862 +In 1.47035 16.08939 7.31991 0.000862 -0.001423 0.002442 +In 7.31991 1.47035 16.08939 0.002442 0.000862 -0.001423 +In 1.47035 7.31991 16.08939 0.000862 0.002442 -0.001423 +In 10.23846 1.47013 1.47013 -0.002715 -0.000112 -0.000112 +In 1.47013 10.23846 1.47013 -0.000112 -0.002715 -0.000112 +In 1.47013 1.47013 10.23846 -0.000112 -0.000112 -0.002715 +In 16.09653 16.09653 4.39102 0.000587 0.000587 -0.000589 +In 16.09653 4.39102 16.09653 0.000587 -0.000589 0.000587 +In 16.09484 13.16514 1.45906 0.000723 0.001289 0.000691 +In 4.39102 16.09653 16.09653 -0.000589 0.000587 0.000587 +In 13.16514 16.09484 1.45906 0.001289 0.000723 0.000691 +In 16.09484 1.45906 13.16514 0.000723 0.000691 0.001289 +In 13.16514 1.45906 16.09484 0.001289 0.000691 0.000723 +In 1.45906 16.09484 13.16514 0.000691 0.000723 0.001289 +In 1.45906 13.16514 16.09484 0.000691 0.001289 0.000723 +In 4.39267 1.46318 1.46318 -0.001397 -0.000746 -0.000746 +In 1.46318 4.39267 1.46318 -0.000746 -0.001397 -0.000746 +In 1.46318 1.46318 4.39267 -0.000746 -0.000746 -0.001397 +In 16.093 16.093 16.093 0.00096 0.00096 0.00096 +In 16.09546 1.4623 1.4623 0.000433 -0.000162 -0.000162 +In 1.4623 16.09546 1.4623 -0.000162 0.000433 -0.000162 +In 1.4623 1.4623 16.09546 -0.000162 -0.000162 0.000433 +P 11.63579 11.63579 8.78316 0.003447 0.003447 0.000934 +P 11.63579 8.78316 11.63579 0.003447 0.000934 0.003447 +P 8.78316 11.63579 11.63579 0.000934 0.003447 0.003447 +P 11.65687 8.77813 5.90054 0.004418 -0.003743 0.000543 +P 11.65687 5.90054 8.77813 0.004418 0.000543 -0.003743 +P 8.77813 11.65687 5.90054 -0.003743 0.004418 0.000543 +P 8.77813 5.90054 11.65687 -0.003743 0.000543 0.004418 +P 5.90054 11.65687 8.77813 0.000543 0.004418 -0.003743 +P 5.90054 8.77813 11.65687 0.000543 -0.003743 0.004418 +P 8.78749 5.91274 5.91274 -0.001319 -0.002279 -0.002279 +P 5.91274 8.78749 5.91274 -0.002279 -0.001319 -0.002279 +P 5.91274 5.91274 8.78749 -0.002279 -0.002279 -0.001319 +P 14.62074 8.77778 8.77778 -0.00333 0.001832 0.001832 +P 8.77778 14.62074 8.77778 0.001832 -0.00333 0.001832 +P 8.77778 8.77778 14.62074 0.001832 0.001832 -0.00333 +P 8.78006 8.78006 2.93327 -0.001249 -0.001249 0.00342 +P 8.78006 2.93327 8.78006 -0.001249 0.00342 -0.001249 +P 2.93327 8.78006 8.78006 0.00342 -0.001249 -0.001249 +P 14.62098 11.69526 11.69526 0.002575 0.000877 0.000877 +P 11.69526 14.62098 11.69526 0.000877 0.002575 0.000877 +P 11.69526 11.69526 14.62098 0.000877 0.000877 0.002575 +P 14.63038 11.70578 5.8528 -0.006611 -0.002545 0.003837 +P 11.70578 14.63038 5.8528 -0.002545 -0.006611 0.003837 +P 14.63038 5.8528 11.70578 -0.006611 0.003837 -0.002545 +P 11.70578 5.8528 14.63038 -0.002545 0.003837 -0.006611 +P 5.8528 14.63038 11.70578 0.003837 -0.006611 -0.002545 +P 5.8528 11.70578 14.63038 0.003837 -0.002545 -0.006611 +P 14.6279 5.85841 5.85841 0.001376 6.2e-5 6.2e-5 +P 11.70591 11.70591 2.92678 -0.002949 -0.002949 0.00453 +P 11.70591 2.92678 11.70591 -0.002949 0.00453 -0.002949 +P 5.85841 14.6279 5.85841 6.2e-5 0.001376 6.2e-5 +P 5.85841 5.85841 14.6279 6.2e-5 6.2e-5 0.001376 +P 2.92678 11.70591 11.70591 0.00453 -0.002949 -0.002949 +P 11.70003 5.85866 2.93066 -0.001107 0.000178 -0.001289 +P 11.70003 2.93066 5.85866 -0.001107 -0.001289 0.000178 +P 5.85866 11.70003 2.93066 0.000178 -0.001107 -0.001289 +P 2.93066 11.70003 5.85866 -0.001289 -0.001107 0.000178 +P 5.85866 2.93066 11.70003 0.000178 -0.001289 -0.001107 +P 2.93066 5.85866 11.70003 -0.001289 0.000178 -0.001107 +P 5.85714 5.85714 2.93276 9.4e-5 9.4e-5 0.002299 +P 5.85714 2.93276 5.85714 9.4e-5 0.002299 9.4e-5 +P 2.93276 5.85714 5.85714 0.002299 9.4e-5 9.4e-5 +P 14.60545 14.60545 8.78318 -0.001118 -0.001118 0.004739 +P 14.60545 8.78318 14.60545 -0.001118 0.004739 -0.001118 +P 8.78318 14.60545 14.60545 0.004739 -0.001118 -0.001118 +P 14.61334 8.7759 2.94434 -2.1e-5 -0.003593 -0.00159 +P 14.61334 2.94434 8.7759 -2.1e-5 -0.00159 -0.003593 +P 8.7759 14.61334 2.94434 -0.003593 -2.1e-5 -0.00159 +P 8.7759 2.94434 14.61334 -0.003593 -0.00159 -2.1e-5 +P 2.94434 14.61334 8.7759 -0.00159 -2.1e-5 -0.003593 +P 2.94434 8.7759 14.61334 -0.00159 -0.003593 -2.1e-5 +P 8.78484 2.9475 2.9475 0.004212 0.001371 0.001371 +P 2.9475 8.78484 2.9475 0.001371 0.004212 0.001371 +P 2.9475 2.9475 8.78484 0.001371 0.001371 0.004212 +P 17.55826 11.7037 8.77905 -0.000632 -0.001703 0.000281 +P 17.55826 8.77905 11.7037 -0.000632 0.000281 -0.001703 +P 11.7037 17.55826 8.77905 -0.001703 -0.000632 0.000281 +P 8.77905 17.55826 11.7037 0.000281 -0.000632 -0.001703 +P 11.7037 8.77905 17.55826 -0.001703 0.000281 -0.000632 +P 8.77905 11.7037 17.55826 0.000281 -0.001703 -0.000632 +P 17.55961 8.77938 5.85464 -0.000285 -0.000177 0.00042 +P 17.55961 5.85464 8.77938 -0.000285 0.00042 -0.000177 +P 8.77938 17.55961 5.85464 -0.000177 -0.000285 0.00042 +P 5.85464 17.55961 8.77938 0.00042 -0.000285 -0.000177 +P 8.77938 5.85464 17.55961 -0.000177 0.00042 -0.000285 +P 5.85464 8.77938 17.55961 0.00042 -0.000177 -0.000285 +P 14.62798 14.62798 14.62798 -3.1e-5 -3.1e-5 -3.1e-5 +P 14.63316 14.63316 2.92337 -0.000135 -0.000135 7.6e-5 +P 14.63316 2.92337 14.63316 -0.000135 7.6e-5 -0.000135 +P 2.92337 14.63316 14.63316 7.6e-5 -0.000135 -0.000135 +P 14.63166 2.92761 2.92761 -0.000694 0.000134 0.000134 +P 2.92761 14.63166 2.92761 0.000134 -0.000694 0.000134 +P 2.92761 2.92761 14.63166 0.000134 0.000134 -0.000694 +P 2.92764 2.92764 2.92764 -0.00027 -0.00027 -0.00027 +P 17.55538 14.62781 11.70178 0.002296 -0.000903 -0.000945 +P 17.55538 11.70178 14.62781 0.002296 -0.000945 -0.000903 +P 14.62781 17.55538 11.70178 -0.000903 0.002296 -0.000945 +P 14.62781 11.70178 17.55538 -0.000903 -0.000945 0.002296 +P 11.70178 17.55538 14.62781 -0.000945 0.002296 -0.000903 +P 11.70178 14.62781 17.55538 -0.000945 -0.000903 0.002296 +P 17.56075 14.63079 5.85598 -0.001088 -0.001416 -2.0e-6 +P 14.63079 17.56075 5.85598 -0.001416 -0.001088 -2.0e-6 +P 17.56075 5.85598 14.63079 -0.001088 -2.0e-6 -0.001416 +P 14.63079 5.85598 17.56075 -0.001416 -2.0e-6 -0.001088 +P 17.5596 11.7026 2.92713 -0.001261 -0.000353 0.001166 +P 5.85598 17.56075 14.63079 -2.0e-6 -0.001088 -0.001416 +P 5.85598 14.63079 17.56075 -2.0e-6 -0.001416 -0.001088 +P 11.7026 17.5596 2.92713 -0.000353 -0.001261 0.001166 +P 17.5596 2.92713 11.7026 -0.001261 0.001166 -0.000353 +P 11.7026 2.92713 17.5596 -0.000353 0.001166 -0.001261 +P 17.56116 5.85742 2.92963 -0.000218 -0.000731 0.000575 +P 2.92713 17.5596 11.7026 0.001166 -0.001261 -0.000353 +P 17.56116 2.92963 5.85742 -0.000218 0.000575 -0.000731 +P 2.92713 11.7026 17.5596 0.001166 -0.000353 -0.001261 +P 5.85742 17.56116 2.92963 -0.000731 -0.000218 0.000575 +P 2.92963 17.56116 5.85742 0.000575 -0.000218 -0.000731 +P 5.85742 2.92963 17.56116 -0.000731 0.000575 -0.000218 +P 2.92963 5.85742 17.56116 0.000575 -0.000731 -0.000218 +P 17.55752 17.55752 8.78081 0.00061 0.00061 -0.001013 +P 17.55752 8.78081 17.55752 0.00061 -0.001013 0.00061 +P 8.78081 17.55752 17.55752 -0.001013 0.00061 0.00061 +P 17.55873 17.55873 14.63129 -1.5e-5 -1.5e-5 0.000766 +P 17.55873 14.63129 17.55873 -1.5e-5 0.000766 -1.5e-5 +P 14.63129 17.55873 17.55873 0.000766 -1.5e-5 -1.5e-5 +P 17.56068 17.56068 2.92728 -1.7e-5 -1.7e-5 -0.000905 +P 17.56068 2.92728 17.56068 -1.7e-5 -0.000905 -1.7e-5 +P 2.92728 17.56068 17.56068 -0.000905 -1.7e-5 -1.7e-5 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.5246753 stress="-11.19544 -0.09297 -0.09297 -0.09297 -11.19544 -0.09297 -0.09297 -0.09297 -11.19544" pbc="T T T" +In 10.0645 10.0645 10.0645 0.003389 0.003389 0.003389 +In 10.11874 7.45829 7.45829 -0.003353 -0.000432 -0.000432 +In 7.45829 10.11874 7.45829 -0.000432 -0.003353 -0.000432 +In 7.45829 7.45829 10.11874 -0.000432 -0.000432 -0.003353 +In 13.1609 10.24655 7.31336 -0.001772 0.00155 -0.001034 +In 13.1609 7.31336 10.24655 -0.001772 -0.001034 0.00155 +In 10.24655 13.1609 7.31336 0.00155 -0.001772 -0.001034 +In 10.24655 7.31336 13.1609 0.00155 -0.001034 -0.001772 +In 7.31336 13.1609 10.24655 -0.001034 -0.001772 0.00155 +In 7.31336 10.24655 13.1609 -0.001034 0.00155 -0.001772 +In 10.24517 10.24517 4.39388 0.000337 0.000337 0.004867 +In 10.24517 4.39388 10.24517 0.000337 0.004867 0.000337 +In 4.39388 10.24517 10.24517 0.004867 0.000337 0.000337 +In 7.31671 7.31671 4.40019 -0.00328 -0.00328 0.001333 +In 7.31671 4.40019 7.31671 -0.00328 0.001333 -0.00328 +In 4.40019 7.31671 7.31671 0.001333 -0.00328 -0.00328 +In 13.12813 13.12813 10.23685 0.001704 0.001704 0.003427 +In 13.12813 10.23685 13.12813 0.001704 0.003427 0.001704 +In 10.23685 13.12813 13.12813 0.003427 0.001704 0.001704 +In 13.14101 7.3159 4.41699 0.001056 -0.002325 -0.001564 +In 13.14101 4.41699 7.3159 0.001056 -0.001564 -0.002325 +In 7.3159 13.14101 4.41699 -0.002325 0.001056 -0.001564 +In 4.41699 13.14101 7.3159 -0.001564 0.001056 -0.002325 +In 7.3159 4.41699 13.14101 -0.002325 -0.001564 0.001056 +In 4.41699 7.3159 13.14101 -0.001564 -0.002325 0.001056 +In 10.24174 4.42295 4.42295 0.001511 -0.001601 -0.001601 +In 4.42295 10.24174 4.42295 -0.001601 0.001511 -0.001601 +In 4.42295 4.42295 10.24174 -0.001601 -0.001601 0.001511 +In 16.09285 10.23638 10.23638 0.002099 0.00116 0.00116 +In 10.23638 16.09285 10.23638 0.00116 0.002099 0.00116 +In 10.23638 10.23638 16.09285 0.00116 0.00116 0.002099 +In 16.09407 7.32005 7.32005 0.001884 -0.00046 -0.00046 +In 13.16938 13.16938 4.38854 0.002481 0.002481 -0.002655 +In 13.16938 4.38854 13.16938 0.002481 -0.002655 0.002481 +In 7.32005 16.09407 7.32005 -0.00046 0.001884 -0.00046 +In 7.32005 7.32005 16.09407 -0.00046 -0.00046 0.001884 +In 4.38854 13.16938 13.16938 -0.002655 0.002481 0.002481 +In 10.23852 7.32008 1.46324 -0.000112 -0.001296 -0.001547 +In 7.32008 10.23852 1.46324 -0.001296 -0.000112 -0.001547 +In 10.23852 1.46324 7.32008 -0.000112 -0.001547 -0.001296 +In 7.32008 1.46324 10.23852 -0.001296 -0.001547 -0.000112 +In 1.46324 10.23852 7.32008 -0.001547 -0.000112 -0.001296 +In 1.46324 7.32008 10.23852 -0.001547 -0.001296 -0.000112 +In 4.39108 4.39108 4.39108 -0.002227 -0.002227 -0.002227 +In 16.09226 13.16696 7.31782 0.002766 0.002539 -0.000426 +In 13.16696 16.09226 7.31782 0.002539 0.002766 -0.000426 +In 16.09226 7.31782 13.16696 0.002766 -0.000426 0.002539 +In 13.16696 7.31782 16.09226 0.002539 -0.000426 0.002766 +In 7.31782 16.09226 13.16696 -0.000426 0.002766 0.002539 +In 7.31782 13.16696 16.09226 -0.000426 0.002539 0.002766 +In 16.09283 10.24014 4.3915 0.002391 0.000112 -0.002708 +In 16.09283 4.3915 10.24014 0.002391 -0.002708 0.000112 +In 10.24014 16.09283 4.3915 0.000112 0.002391 -0.002708 +In 10.24014 4.3915 16.09283 0.000112 -0.002708 0.002391 +In 4.3915 16.09283 10.24014 -0.002708 0.002391 0.000112 +In 4.3915 10.24014 16.09283 -0.002708 0.000112 0.002391 +In 13.16624 10.23991 1.46402 0.002597 -0.000326 -0.002626 +In 10.23991 13.16624 1.46402 -0.000326 0.002597 -0.002626 +In 13.16624 1.46402 10.23991 0.002597 -0.002626 -0.000326 +In 10.23991 1.46402 13.16624 -0.000326 -0.002626 0.002597 +In 1.46402 13.16624 10.23991 -0.002626 0.002597 -0.000326 +In 1.46402 10.23991 13.16624 -0.002626 -0.000326 0.002597 +In 7.31908 4.39301 1.46703 -0.001645 -0.003605 -0.001049 +In 7.31908 1.46703 4.39301 -0.001645 -0.001049 -0.003605 +In 4.39301 7.31908 1.46703 -0.003605 -0.001645 -0.001049 +In 4.39301 1.46703 7.31908 -0.003605 -0.001049 -0.001645 +In 1.46703 7.31908 4.39301 -0.001049 -0.001645 -0.003605 +In 1.46703 4.39301 7.31908 -0.001049 -0.003605 -0.001645 +In 16.08835 13.16235 13.16235 0.003504 0.003647 0.003647 +In 13.16235 16.08835 13.16235 0.003647 0.003504 0.003647 +In 13.16235 13.16235 16.08835 0.003647 0.003647 0.003504 +In 16.09354 4.39293 4.39293 0.003251 -0.004499 -0.004499 +In 4.39293 16.09354 4.39293 -0.004499 0.003251 -0.004499 +In 4.39293 4.39293 16.09354 -0.004499 -0.004499 0.003251 +In 13.16541 4.39215 1.46535 0.002776 -0.003458 -0.002308 +In 13.16541 1.46535 4.39215 0.002776 -0.002308 -0.003458 +In 4.39215 13.16541 1.46535 -0.003458 0.002776 -0.002308 +In 1.46535 13.16541 4.39215 -0.002308 0.002776 -0.003458 +In 4.39215 1.46535 13.16541 -0.003458 -0.002308 0.002776 +In 1.46535 4.39215 13.16541 -0.002308 -0.003458 0.002776 +In 16.08434 16.08434 10.23671 0.00186 0.00186 0.003416 +In 16.08434 10.23671 16.08434 0.00186 0.003416 0.00186 +In 10.23671 16.08434 16.08434 0.003416 0.00186 0.00186 +In 16.08936 7.31974 1.46962 0.002002 -0.003837 -0.00228 +In 16.08936 1.46962 7.31974 0.002002 -0.00228 -0.003837 +In 7.31974 16.08936 1.46962 -0.003837 0.002002 -0.00228 +In 1.46962 16.08936 7.31974 -0.00228 0.002002 -0.003837 +In 7.31974 1.46962 16.08936 -0.003837 -0.00228 0.002002 +In 1.46962 7.31974 16.08936 -0.00228 -0.003837 0.002002 +In 10.23814 1.4698 1.4698 0.002444 -0.000776 -0.000776 +In 1.4698 10.23814 1.4698 -0.000776 0.002444 -0.000776 +In 1.4698 1.4698 10.23814 -0.000776 -0.000776 0.002444 +In 16.09647 16.09647 4.39117 0.000189 0.000189 -0.001824 +In 16.09647 4.39117 16.09647 0.000189 -0.001824 0.000189 +In 16.09516 13.16536 1.45992 0.00127 0.002112 0.00017 +In 4.39117 16.09647 16.09647 -0.001824 0.000189 0.000189 +In 13.16536 16.09516 1.45992 0.002112 0.00127 0.00017 +In 16.09516 1.45992 13.16536 0.00127 0.00017 0.002112 +In 13.16536 1.45992 16.09516 0.002112 0.00017 0.00127 +In 1.45992 16.09516 13.16536 0.00017 0.00127 0.002112 +In 1.45992 13.16536 16.09516 0.00017 0.002112 0.00127 +In 4.39238 1.46278 1.46278 -0.002285 -0.000592 -0.000592 +In 1.46278 4.39238 1.46278 -0.000592 -0.002285 -0.000592 +In 1.46278 1.46278 4.39238 -0.000592 -0.000592 -0.002285 +In 16.09335 16.09335 16.09335 0.001832 0.001832 0.001832 +In 16.09519 1.46243 1.46243 0.000602 0.000372 0.000372 +In 1.46243 16.09519 1.46243 0.000372 0.000602 0.000372 +In 1.46243 1.46243 16.09519 0.000372 0.000372 0.000602 +P 11.64354 11.64354 8.78101 0.000288 0.000288 0.001044 +P 11.64354 8.78101 11.64354 0.000288 0.001044 0.000288 +P 8.78101 11.64354 11.64354 0.001044 0.000288 0.000288 +P 11.66244 8.77957 5.89536 -0.002917 0.00071 0.001706 +P 11.66244 5.89536 8.77957 -0.002917 0.001706 0.00071 +P 8.77957 11.66244 5.89536 0.00071 -0.002917 0.001706 +P 8.77957 5.89536 11.66244 0.00071 0.001706 -0.002917 +P 5.89536 11.66244 8.77957 0.001706 -0.002917 0.00071 +P 5.89536 8.77957 11.66244 0.001706 0.00071 -0.002917 +P 8.78444 5.90704 5.90704 0.000991 0.001332 0.001332 +P 5.90704 8.78444 5.90704 0.001332 0.000991 0.001332 +P 5.90704 5.90704 8.78444 0.001332 0.001332 0.000991 +P 14.62366 8.77792 8.77792 0.001471 0.000214 0.000214 +P 8.77792 14.62366 8.77792 0.000214 0.001471 0.000214 +P 8.77792 8.77792 14.62366 0.000214 0.000214 0.001471 +P 8.77943 8.77943 2.93177 0.000777 0.000777 -0.002748 +P 8.77943 2.93177 8.77943 0.000777 -0.002748 0.000777 +P 2.93177 8.77943 8.77943 -0.002748 0.000777 0.000777 +P 14.6221 11.69649 11.69649 0.001633 -0.001233 -0.001233 +P 11.69649 14.6221 11.69649 -0.001233 0.001633 -0.001233 +P 11.69649 11.69649 14.6221 -0.001233 -0.001233 0.001633 +P 14.62952 11.70501 5.85324 0.000778 -0.001149 0.000637 +P 11.70501 14.62952 5.85324 -0.001149 0.000778 0.000637 +P 14.62952 5.85324 11.70501 0.000778 0.000637 -0.001149 +P 11.70501 5.85324 14.62952 -0.001149 0.000637 0.000778 +P 5.85324 14.62952 11.70501 0.000637 0.000778 -0.001149 +P 5.85324 11.70501 14.62952 0.000637 -0.001149 0.000778 +P 14.62724 5.85786 5.85786 -0.001517 0.002498 0.002498 +P 11.7052 11.7052 2.92749 -8.2e-5 -8.2e-5 -0.001982 +P 11.7052 2.92749 11.7052 -8.2e-5 -0.001982 -8.2e-5 +P 5.85786 14.62724 5.85786 0.002498 -0.001517 0.002498 +P 5.85786 5.85786 14.62724 0.002498 0.002498 -0.001517 +P 2.92749 11.7052 11.7052 -0.001982 -8.2e-5 -8.2e-5 +P 11.69983 5.85809 2.93118 -0.001203 0.002949 0.000288 +P 11.69983 2.93118 5.85809 -0.001203 0.000288 0.002949 +P 5.85809 11.69983 2.93118 0.002949 -0.001203 0.000288 +P 2.93118 11.69983 5.85809 0.000288 -0.001203 0.002949 +P 5.85809 2.93118 11.69983 0.002949 0.000288 -0.001203 +P 2.93118 5.85809 11.69983 0.000288 0.002949 -0.001203 +P 5.85635 5.85635 2.93193 -3.0e-5 -3.0e-5 -0.00151 +P 5.85635 2.93193 5.85635 -3.0e-5 -0.00151 -3.0e-5 +P 2.93193 5.85635 5.85635 -0.00151 -3.0e-5 -3.0e-5 +P 14.608 14.608 8.78316 0.004044 0.004044 -0.002464 +P 14.608 8.78316 14.608 0.004044 -0.002464 0.004044 +P 8.78316 14.608 14.608 -0.002464 0.004044 0.004044 +P 14.615 8.77586 2.94258 0.001123 0.002914 -0.001348 +P 14.615 2.94258 8.77586 0.001123 -0.001348 0.002914 +P 8.77586 14.615 2.94258 0.002914 0.001123 -0.001348 +P 8.77586 2.94258 14.615 0.002914 -0.001348 0.001123 +P 2.94258 14.615 8.77586 -0.001348 0.001123 0.002914 +P 2.94258 8.77586 14.615 -0.001348 0.002914 0.001123 +P 8.78442 2.9461 2.9461 -0.004277 -0.003463 -0.003463 +P 2.9461 8.78442 2.9461 -0.003463 -0.004277 -0.003463 +P 2.9461 2.9461 8.78442 -0.003463 -0.003463 -0.004277 +P 17.5587 11.70382 8.7787 -4.9e-5 -0.000186 0.00155 +P 17.5587 8.7787 11.70382 -4.9e-5 0.00155 -0.000186 +P 11.70382 17.5587 8.7787 -0.000186 -4.9e-5 0.00155 +P 8.7787 17.5587 11.70382 0.00155 -4.9e-5 -0.000186 +P 11.70382 8.7787 17.5587 -0.000186 0.00155 -4.9e-5 +P 8.7787 11.70382 17.5587 0.00155 -0.000186 -4.9e-5 +P 17.55959 8.77916 5.85404 -0.000789 0.000409 0.001471 +P 17.55959 5.85404 8.77916 -0.000789 0.001471 0.000409 +P 8.77916 17.55959 5.85404 0.000409 -0.000789 0.001471 +P 5.85404 17.55959 8.77916 0.001471 -0.000789 0.000409 +P 8.77916 5.85404 17.55959 0.000409 0.001471 -0.000789 +P 5.85404 8.77916 17.55959 0.001471 0.000409 -0.000789 +P 14.62862 14.62862 14.62862 -0.001649 -0.001649 -0.001649 +P 14.63283 14.63283 2.92409 -0.001549 -0.001549 0.001465 +P 14.63283 2.92409 14.63283 -0.001549 0.001465 -0.001549 +P 2.92409 14.63283 14.63283 0.001465 -0.001549 -0.001549 +P 14.63123 2.92756 2.92756 -0.00084 0.000909 0.000909 +P 2.92756 14.63123 2.92756 0.000909 -0.00084 0.000909 +P 2.92756 2.92756 14.63123 0.000909 0.000909 -0.00084 +P 2.92708 2.92708 2.92708 0.000401 0.000401 0.000401 +P 17.55656 14.62837 11.70178 -0.001297 -0.000462 -0.000733 +P 17.55656 11.70178 14.62837 -0.001297 -0.000733 -0.000462 +P 14.62837 17.55656 11.70178 -0.000462 -0.001297 -0.000733 +P 14.62837 11.70178 17.55656 -0.000462 -0.000733 -0.001297 +P 11.70178 17.55656 14.62837 -0.000733 -0.001297 -0.000462 +P 11.70178 14.62837 17.55656 -0.000733 -0.000462 -0.001297 +P 17.56041 14.63016 5.85568 0.000702 0.000952 0.001653 +P 14.63016 17.56041 5.85568 0.000952 0.000702 0.001653 +P 17.56041 5.85568 14.63016 0.000702 0.001653 0.000952 +P 14.63016 5.85568 17.56041 0.000952 0.001653 0.000702 +P 17.55979 11.70253 2.92756 0.000319 -0.001036 -0.000666 +P 5.85568 17.56041 14.63016 0.001653 0.000702 0.000952 +P 5.85568 14.63016 17.56041 0.001653 0.000952 0.000702 +P 11.70253 17.55979 2.92756 -0.001036 0.000319 -0.000666 +P 17.55979 2.92756 11.70253 0.000319 -0.000666 -0.001036 +P 11.70253 2.92756 17.55979 -0.001036 -0.000666 0.000319 +P 17.56054 5.85664 2.9293 -0.001508 0.00157 -0.000896 +P 2.92756 17.55979 11.70253 -0.000666 0.000319 -0.001036 +P 17.56054 2.9293 5.85664 -0.001508 -0.000896 0.00157 +P 2.92756 11.70253 17.55979 -0.000666 -0.001036 0.000319 +P 5.85664 17.56054 2.9293 0.00157 -0.001508 -0.000896 +P 2.9293 17.56054 5.85664 -0.000896 -0.001508 0.00157 +P 5.85664 2.9293 17.56054 0.00157 -0.000896 -0.001508 +P 2.9293 5.85664 17.56054 -0.000896 0.00157 -0.001508 +P 17.55821 17.55821 8.7801 0.000238 0.000238 -0.001141 +P 17.55821 8.7801 17.55821 0.000238 -0.001141 0.000238 +P 8.7801 17.55821 17.55821 -0.001141 0.000238 0.000238 +P 17.55899 17.55899 14.63152 -0.000934 -0.000934 -0.003042 +P 17.55899 14.63152 17.55899 -0.000934 -0.003042 -0.000934 +P 14.63152 17.55899 17.55899 -0.003042 -0.000934 -0.000934 +P 17.56043 17.56043 2.92678 -0.000579 -0.000579 0.002036 +P 17.56043 2.92678 17.56043 -0.000579 0.002036 -0.000579 +P 2.92678 17.56043 17.56043 0.002036 -0.000579 -0.000579 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51972428 stress="-11.42046 -0.10141 -0.10141 -0.10141 -11.42046 -0.10141 -0.10141 -0.10141 -11.42046" pbc="T T T" +In 10.04381 10.04381 10.04381 0.035523 0.035523 0.035523 +In 10.10296 7.47466 7.47466 0.032244 -0.02948 -0.02948 +In 7.47466 10.10296 7.47466 -0.02948 0.032244 -0.02948 +In 7.47466 7.47466 10.10296 -0.02948 -0.02948 0.032244 +In 13.15829 10.24848 7.31204 0.001652 -0.006073 0.002427 +In 13.15829 7.31204 10.24848 0.001652 0.002427 -0.006073 +In 10.24848 13.15829 7.31204 -0.006073 0.001652 0.002427 +In 10.24848 7.31204 13.15829 -0.006073 0.002427 0.001652 +In 7.31204 13.15829 10.24848 0.002427 0.001652 -0.006073 +In 7.31204 10.24848 13.15829 0.002427 -0.006073 0.001652 +In 10.24653 10.24653 4.39617 -0.00312 -0.00312 -0.001315 +In 10.24653 4.39617 10.24653 -0.00312 -0.001315 -0.00312 +In 4.39617 10.24653 10.24653 -0.001315 -0.00312 -0.00312 +In 7.31671 7.31671 4.40346 0.001686 0.001686 -0.003557 +In 7.31671 4.40346 7.31671 0.001686 -0.003557 0.001686 +In 4.40346 7.31671 7.31671 -0.003557 0.001686 0.001686 +In 13.12336 13.12336 10.23664 0.003534 0.003534 -0.00273 +In 13.12336 10.23664 13.12336 0.003534 -0.00273 0.003534 +In 10.23664 13.12336 13.12336 -0.00273 0.003534 0.003534 +In 13.13822 7.31515 4.42023 0.000603 0.00536 -0.000875 +In 13.13822 4.42023 7.31515 0.000603 -0.000875 0.00536 +In 7.31515 13.13822 4.42023 0.00536 0.000603 -0.000875 +In 4.42023 13.13822 7.31515 -0.000875 0.000603 0.00536 +In 7.31515 4.42023 13.13822 0.00536 -0.000875 0.000603 +In 4.42023 7.31515 13.13822 -0.000875 0.00536 0.000603 +In 10.24344 4.42568 4.42568 -0.005663 -0.001129 -0.001129 +In 4.42568 10.24344 4.42568 -0.001129 -0.005663 -0.001129 +In 4.42568 4.42568 10.24344 -0.001129 -0.001129 -0.005663 +In 16.09153 10.23513 10.23513 0.002165 0.000167 0.000167 +In 10.23513 16.09153 10.23513 0.000167 0.002165 0.000167 +In 10.23513 10.23513 16.09153 0.000167 0.000167 0.002165 +In 16.0934 7.32152 7.32152 0.000396 -0.001199 -0.001199 +In 13.17021 13.17021 4.38782 -0.000348 -0.000348 -0.000362 +In 13.17021 4.38782 13.17021 -0.000348 -0.000362 -0.000348 +In 7.32152 16.0934 7.32152 -0.001199 0.000396 -0.001199 +In 7.32152 7.32152 16.0934 -0.001199 -0.001199 0.000396 +In 4.38782 13.17021 13.17021 -0.000362 -0.000348 -0.000348 +In 10.23797 7.3212 1.46355 9.7e-5 -0.000361 -0.000255 +In 7.3212 10.23797 1.46355 -0.000361 9.7e-5 -0.000255 +In 10.23797 1.46355 7.3212 9.7e-5 -0.000255 -0.000361 +In 7.3212 1.46355 10.23797 -0.000361 -0.000255 9.7e-5 +In 1.46355 10.23797 7.3212 -0.000255 9.7e-5 -0.000361 +In 1.46355 7.3212 10.23797 -0.000255 -0.000361 9.7e-5 +In 4.39161 4.39161 4.39161 -0.001377 -0.001377 -0.001377 +In 16.09267 13.16747 7.31813 0.000542 -0.000552 -0.000308 +In 13.16747 16.09267 7.31813 -0.000552 0.000542 -0.000308 +In 16.09267 7.31813 13.16747 0.000542 -0.000308 -0.000552 +In 13.16747 7.31813 16.09267 -0.000552 -0.000308 0.000542 +In 7.31813 16.09267 13.16747 -0.000308 0.000542 -0.000552 +In 7.31813 13.16747 16.09267 -0.000308 -0.000552 0.000542 +In 16.09309 10.23993 4.39143 -0.00041 -0.000595 -0.000785 +In 16.09309 4.39143 10.23993 -0.00041 -0.000785 -0.000595 +In 10.23993 16.09309 4.39143 -0.000595 -0.00041 -0.000785 +In 10.23993 4.39143 16.09309 -0.000595 -0.000785 -0.00041 +In 4.39143 16.09309 10.23993 -0.000785 -0.00041 -0.000595 +In 4.39143 10.23993 16.09309 -0.000785 -0.000595 -0.00041 +In 13.16639 10.23972 1.46349 0.000727 -0.000458 0.000989 +In 10.23972 13.16639 1.46349 -0.000458 0.000727 0.000989 +In 13.16639 1.46349 10.23972 0.000727 0.000989 -0.000458 +In 10.23972 1.46349 13.16639 -0.000458 0.000989 0.000727 +In 1.46349 13.16639 10.23972 0.000989 0.000727 -0.000458 +In 1.46349 10.23972 13.16639 0.000989 -0.000458 0.000727 +In 7.31964 4.39363 1.46775 -0.000402 -0.001255 -0.001089 +In 7.31964 1.46775 4.39363 -0.000402 -0.001089 -0.001255 +In 4.39363 7.31964 1.46775 -0.001255 -0.000402 -0.001089 +In 4.39363 1.46775 7.31964 -0.001255 -0.001089 -0.000402 +In 1.46775 7.31964 4.39363 -0.001089 -0.000402 -0.001255 +In 1.46775 4.39363 7.31964 -0.001089 -0.001255 -0.000402 +In 16.08702 13.16165 13.16165 0.002464 0.001798 0.001798 +In 13.16165 16.08702 13.16165 0.001798 0.002464 0.001798 +In 13.16165 13.16165 16.08702 0.001798 0.001798 0.002464 +In 16.09445 4.39272 4.39272 -0.000658 -0.000106 -0.000106 +In 4.39272 16.09445 4.39272 -0.000106 -0.000658 -0.000106 +In 4.39272 4.39272 16.09445 -0.000106 -0.000106 -0.000658 +In 13.16589 4.39167 1.46493 0.000306 0.000219 0.00014 +In 13.16589 1.46493 4.39167 0.000306 0.00014 0.000219 +In 4.39167 13.16589 1.46493 0.000219 0.000306 0.00014 +In 1.46493 13.16589 4.39167 0.00014 0.000306 0.000219 +In 4.39167 1.46493 13.16589 0.000219 0.00014 0.000306 +In 1.46493 4.39167 13.16589 0.00014 0.000219 0.000306 +In 16.08248 16.08248 10.23679 0.002493 0.002493 -0.000215 +In 16.08248 10.23679 16.08248 0.002493 -0.000215 0.002493 +In 10.23679 16.08248 16.08248 -0.000215 0.002493 0.002493 +In 16.08932 7.32003 1.47039 -0.000716 0.000532 3.0e-5 +In 16.08932 1.47039 7.32003 -0.000716 3.0e-5 0.000532 +In 7.32003 16.08932 1.47039 0.000532 -0.000716 3.0e-5 +In 1.47039 16.08932 7.32003 3.0e-5 -0.000716 0.000532 +In 7.32003 1.47039 16.08932 0.000532 3.0e-5 -0.000716 +In 1.47039 7.32003 16.08932 3.0e-5 0.000532 -0.000716 +In 10.23833 1.47012 1.47012 -0.001014 -6.4e-5 -6.4e-5 +In 1.47012 10.23833 1.47012 -6.4e-5 -0.001014 -6.4e-5 +In 1.47012 1.47012 10.23833 -6.4e-5 -6.4e-5 -0.001014 +In 16.09656 16.09656 4.39099 0.00029 0.00029 -0.000117 +In 16.09656 4.39099 16.09656 0.00029 -0.000117 0.00029 +In 16.09487 13.1652 1.45909 0.000498 0.000531 0.000571 +In 4.39099 16.09656 16.09656 -0.000117 0.00029 0.00029 +In 13.1652 16.09487 1.45909 0.000531 0.000498 0.000571 +In 16.09487 1.45909 13.1652 0.000498 0.000571 0.000531 +In 13.1652 1.45909 16.09487 0.000531 0.000571 0.000498 +In 1.45909 16.09487 13.1652 0.000571 0.000498 0.000531 +In 1.45909 13.1652 16.09487 0.000571 0.000531 0.000498 +In 4.39261 1.46315 1.46315 -0.000667 -0.000574 -0.000574 +In 1.46315 4.39261 1.46315 -0.000574 -0.000667 -0.000574 +In 1.46315 1.46315 4.39261 -0.000574 -0.000574 -0.000667 +In 16.09305 16.09305 16.09305 0.000408 0.000408 0.000408 +In 16.09548 1.46229 1.46229 -8.6e-5 9.2e-5 9.2e-5 +In 1.46229 16.09548 1.46229 9.2e-5 -8.6e-5 9.2e-5 +In 1.46229 1.46229 16.09548 9.2e-5 9.2e-5 -8.6e-5 +P 11.63595 11.63595 8.7832 0.005983 0.005983 -0.003616 +P 11.63595 8.7832 11.63595 0.005983 -0.003616 0.005983 +P 8.7832 11.63595 11.63595 -0.003616 0.005983 0.005983 +P 11.65708 8.77795 5.90057 0.004739 0.001065 -0.003762 +P 11.65708 5.90057 8.77795 0.004739 -0.003762 0.001065 +P 8.77795 11.65708 5.90057 0.001065 0.004739 -0.003762 +P 8.77795 5.90057 11.65708 0.001065 -0.003762 0.004739 +P 5.90057 11.65708 8.77795 -0.003762 0.004739 0.001065 +P 5.90057 8.77795 11.65708 -0.003762 0.001065 0.004739 +P 8.78742 5.91263 5.91263 -0.003555 -0.004007 -0.004007 +P 5.91263 8.78742 5.91263 -0.004007 -0.003555 -0.004007 +P 5.91263 5.91263 8.78742 -0.004007 -0.004007 -0.003555 +P 14.62058 8.77786 8.77786 0.001627 0.00041 0.00041 +P 8.77786 14.62058 8.77786 0.00041 0.001627 0.00041 +P 8.77786 8.77786 14.62058 0.00041 0.00041 0.001627 +P 8.78 8.78 2.93344 -0.000614 -0.000614 -0.00022 +P 8.78 2.93344 8.78 -0.000614 -0.00022 -0.000614 +P 2.93344 8.78 8.78 -0.00022 -0.000614 -0.000614 +P 14.62111 11.6953 11.6953 0.00193 0.000751 0.000751 +P 11.6953 14.62111 11.6953 0.000751 0.00193 0.000751 +P 11.6953 11.6953 14.62111 0.000751 0.000751 0.00193 +P 14.63007 11.70566 5.85298 -0.003358 -0.002421 0.001856 +P 11.70566 14.63007 5.85298 -0.002421 -0.003358 0.001856 +P 14.63007 5.85298 11.70566 -0.003358 0.001856 -0.002421 +P 11.70566 5.85298 14.63007 -0.002421 0.001856 -0.003358 +P 5.85298 14.63007 11.70566 0.001856 -0.003358 -0.002421 +P 5.85298 11.70566 14.63007 0.001856 -0.002421 -0.003358 +P 14.62797 5.85842 5.85842 -0.001136 -0.000194 -0.000194 +P 11.70577 11.70577 2.927 -0.001918 -0.001918 0.002085 +P 11.70577 2.927 11.70577 -0.001918 0.002085 -0.001918 +P 5.85842 14.62797 5.85842 -0.000194 -0.001136 -0.000194 +P 5.85842 5.85842 14.62797 -0.000194 -0.000194 -0.001136 +P 2.927 11.70577 11.70577 0.002085 -0.001918 -0.001918 +P 11.69998 5.85867 2.9306 -0.0005 0.000265 0.000838 +P 11.69998 2.9306 5.85867 -0.0005 0.000838 0.000265 +P 5.85867 11.69998 2.9306 0.000265 -0.0005 0.000838 +P 2.9306 11.69998 5.85867 0.000838 -0.0005 0.000265 +P 5.85867 2.9306 11.69998 0.000265 0.000838 -0.0005 +P 2.9306 5.85867 11.69998 0.000838 0.000265 -0.0005 +P 5.85715 5.85715 2.93287 -0.000186 -0.000186 0.000491 +P 5.85715 2.93287 5.85715 -0.000186 0.000491 -0.000186 +P 2.93287 5.85715 5.85715 0.000491 -0.000186 -0.000186 +P 14.6054 14.6054 8.78341 0.001779 0.001779 0.001028 +P 14.6054 8.78341 14.6054 0.001779 0.001028 0.001779 +P 8.78341 14.6054 14.6054 0.001028 0.001779 0.001779 +P 14.61334 8.77573 2.94426 0.000821 -0.00113 -0.001593 +P 14.61334 2.94426 8.77573 0.000821 -0.001593 -0.00113 +P 8.77573 14.61334 2.94426 -0.00113 0.000821 -0.001593 +P 8.77573 2.94426 14.61334 -0.00113 -0.001593 0.000821 +P 2.94426 14.61334 8.77573 -0.001593 0.000821 -0.00113 +P 2.94426 8.77573 14.61334 -0.001593 -0.00113 0.000821 +P 8.78504 2.94756 2.94756 0.000566 -0.000632 -0.000632 +P 2.94756 8.78504 2.94756 -0.000632 0.000566 -0.000632 +P 2.94756 2.94756 8.78504 -0.000632 -0.000632 0.000566 +P 17.55823 11.70361 8.77907 0.000679 -0.000823 9.9e-5 +P 17.55823 8.77907 11.70361 0.000679 9.9e-5 -0.000823 +P 11.70361 17.55823 8.77907 -0.000823 0.000679 9.9e-5 +P 8.77907 17.55823 11.70361 9.9e-5 0.000679 -0.000823 +P 11.70361 8.77907 17.55823 -0.000823 9.9e-5 0.000679 +P 8.77907 11.70361 17.55823 9.9e-5 -0.000823 0.000679 +P 17.55959 8.77938 5.85466 -2.1e-5 -0.000235 0.000192 +P 17.55959 5.85466 8.77938 -2.1e-5 0.000192 -0.000235 +P 8.77938 17.55959 5.85466 -0.000235 -2.1e-5 0.000192 +P 5.85466 17.55959 8.77938 0.000192 -2.1e-5 -0.000235 +P 8.77938 5.85466 17.55959 -0.000235 0.000192 -2.1e-5 +P 5.85466 8.77938 17.55959 0.000192 -0.000235 -2.1e-5 +P 14.62798 14.62798 14.62798 0.001015 0.001015 0.001015 +P 14.63316 14.63316 2.92338 0.000109 0.000109 0.000235 +P 14.63316 2.92338 14.63316 0.000109 0.000235 0.000109 +P 2.92338 14.63316 14.63316 0.000235 0.000109 0.000109 +P 14.63162 2.92762 2.92762 4.3e-5 -0.000283 -0.000283 +P 2.92762 14.63162 2.92762 -0.000283 4.3e-5 -0.000283 +P 2.92762 2.92762 14.63162 -0.000283 -0.000283 4.3e-5 +P 2.92763 2.92763 2.92763 -0.000809 -0.000809 -0.000809 +P 17.55549 14.62776 11.70173 0.001914 0.000513 -0.000201 +P 17.55549 11.70173 14.62776 0.001914 -0.000201 0.000513 +P 14.62776 17.55549 11.70173 0.000513 0.001914 -0.000201 +P 14.62776 11.70173 17.55549 0.000513 -0.000201 0.001914 +P 11.70173 17.55549 14.62776 -0.000201 0.001914 0.000513 +P 11.70173 14.62776 17.55549 -0.000201 0.000513 0.001914 +P 17.5607 14.63073 5.85598 -0.000363 -2.5e-5 -0.000208 +P 14.63073 17.5607 5.85598 -2.5e-5 -0.000363 -0.000208 +P 17.5607 5.85598 14.63073 -0.000363 -0.000208 -2.5e-5 +P 14.63073 5.85598 17.5607 -2.5e-5 -0.000208 -0.000363 +P 17.55954 11.70259 2.92718 -0.000226 -2.3e-5 0.000178 +P 5.85598 17.5607 14.63073 -0.000208 -0.000363 -2.5e-5 +P 5.85598 14.63073 17.5607 -0.000208 -2.5e-5 -0.000363 +P 11.70259 17.55954 2.92718 -2.3e-5 -0.000226 0.000178 +P 17.55954 2.92718 11.70259 -0.000226 0.000178 -2.3e-5 +P 11.70259 2.92718 17.55954 -2.3e-5 0.000178 -0.000226 +P 17.56115 5.85738 2.92966 -0.000694 -0.000772 -0.000728 +P 2.92718 17.55954 11.70259 0.000178 -0.000226 -2.3e-5 +P 17.56115 2.92966 5.85738 -0.000694 -0.000728 -0.000772 +P 2.92718 11.70259 17.55954 0.000178 -2.3e-5 -0.000226 +P 5.85738 17.56115 2.92966 -0.000772 -0.000694 -0.000728 +P 2.92966 17.56115 5.85738 -0.000728 -0.000694 -0.000772 +P 5.85738 2.92966 17.56115 -0.000772 -0.000728 -0.000694 +P 2.92966 5.85738 17.56115 -0.000728 -0.000772 -0.000694 +P 17.55755 17.55755 8.78076 0.000826 0.000826 -0.001436 +P 17.55755 8.78076 17.55755 0.000826 -0.001436 0.000826 +P 8.78076 17.55755 17.55755 -0.001436 0.000826 0.000826 +P 17.55873 17.55873 14.63132 0.000137 0.000137 0.000607 +P 17.55873 14.63132 17.55873 0.000137 0.000607 0.000137 +P 14.63132 17.55873 17.55873 0.000607 0.000137 0.000137 +P 17.56068 17.56068 2.92723 -0.000112 -0.000112 -0.000799 +P 17.56068 2.92723 17.56068 -0.000112 -0.000799 -0.000112 +P 2.92723 17.56068 17.56068 -0.000799 -0.000112 -0.000112 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.5214555 stress="-11.37747 -0.10877 -0.10877 -0.10877 -11.37747 -0.10877 -0.10877 -0.10877 -11.37747" pbc="T T T" +In 10.04862 10.04862 10.04862 0.022078 0.022078 0.022078 +In 10.10763 7.47062 7.47062 0.014354 -0.018167 -0.018167 +In 7.47062 10.10763 7.47062 -0.018167 0.014354 -0.018167 +In 7.47062 7.47062 10.10763 -0.018167 -0.018167 0.014354 +In 13.15885 10.24745 7.31219 -0.005266 0.001014 0.005011 +In 13.15885 7.31219 10.24745 -0.005266 0.005011 0.001014 +In 10.24745 13.15885 7.31219 0.001014 -0.005266 0.005011 +In 10.24745 7.31219 13.15885 0.001014 0.005011 -0.005266 +In 7.31219 13.15885 10.24745 0.005011 -0.005266 0.001014 +In 7.31219 10.24745 13.15885 0.005011 0.001014 -0.005266 +In 10.24618 10.24618 4.3955 -0.002784 -0.002784 0.009636 +In 10.24618 4.3955 10.24618 -0.002784 0.009636 -0.002784 +In 4.3955 10.24618 10.24618 0.009636 -0.002784 -0.002784 +In 7.31706 7.31706 4.40265 -0.001779 -0.001779 0.004425 +In 7.31706 4.40265 7.31706 -0.001779 0.004425 -0.001779 +In 4.40265 7.31706 7.31706 0.004425 -0.001779 -0.001779 +In 13.12392 13.12392 10.23584 6.0e-6 6.0e-6 0.007793 +In 13.12392 10.23584 13.12392 6.0e-6 0.007793 6.0e-6 +In 10.23584 13.12392 13.12392 0.007793 6.0e-6 6.0e-6 +In 13.13825 7.31642 4.4202 0.001506 -0.008008 -0.00232 +In 13.13825 4.4202 7.31642 0.001506 -0.00232 -0.008008 +In 7.31642 13.13825 4.4202 -0.008008 0.001506 -0.00232 +In 4.4202 13.13825 7.31642 -0.00232 0.001506 -0.008008 +In 7.31642 4.4202 13.13825 -0.008008 -0.00232 0.001506 +In 4.4202 7.31642 13.13825 -0.00232 -0.008008 0.001506 +In 10.24228 4.42543 4.42543 0.005171 0.001447 0.001447 +In 4.42543 10.24228 4.42543 0.001447 0.005171 0.001447 +In 4.42543 4.42543 10.24228 0.001447 0.001447 0.005171 +In 16.09207 10.23501 10.23501 -0.004043 0.003093 0.003093 +In 10.23501 16.09207 10.23501 0.003093 -0.004043 0.003093 +In 10.23501 10.23501 16.09207 0.003093 0.003093 -0.004043 +In 16.09363 7.32126 7.32126 -0.0033 0.001099 0.001099 +In 13.17022 13.17022 4.38763 -0.001554 -0.001554 0.002714 +In 13.17022 4.38763 13.17022 -0.001554 0.002714 -0.001554 +In 7.32126 16.09363 7.32126 0.001099 -0.0033 0.001099 +In 7.32126 7.32126 16.09363 0.001099 0.001099 -0.0033 +In 4.38763 13.17022 13.17022 0.002714 -0.001554 -0.001554 +In 10.23795 7.32119 1.46348 0.00084 -0.0012 0.00068 +In 7.32119 10.23795 1.46348 -0.0012 0.00084 0.00068 +In 10.23795 1.46348 7.32119 0.00084 0.00068 -0.0012 +In 7.32119 1.46348 10.23795 -0.0012 0.00068 0.00084 +In 1.46348 10.23795 7.32119 0.00068 0.00084 -0.0012 +In 1.46348 7.32119 10.23795 0.00068 -0.0012 0.00084 +In 4.39134 4.39134 4.39134 0.001047 0.001047 0.001047 +In 16.09303 13.16746 7.31801 -0.005698 -0.001759 0.0014 +In 13.16746 16.09303 7.31801 -0.001759 -0.005698 0.0014 +In 16.09303 7.31801 13.16746 -0.005698 0.0014 -0.001759 +In 13.16746 7.31801 16.09303 -0.001759 0.0014 -0.005698 +In 7.31801 16.09303 13.16746 0.0014 -0.005698 -0.001759 +In 7.31801 13.16746 16.09303 0.0014 -0.001759 -0.005698 +In 16.09326 10.23974 4.39115 -0.0052 0.00186 0.003418 +In 16.09326 4.39115 10.23974 -0.0052 0.003418 0.00186 +In 10.23974 16.09326 4.39115 0.00186 -0.0052 0.003418 +In 10.23974 4.39115 16.09326 0.00186 0.003418 -0.0052 +In 4.39115 16.09326 10.23974 0.003418 -0.0052 0.00186 +In 4.39115 10.23974 16.09326 0.003418 0.00186 -0.0052 +In 13.16665 10.23968 1.46358 -0.00332 -0.00069 0.0016 +In 10.23968 13.16665 1.46358 -0.00069 -0.00332 0.0016 +In 13.16665 1.46358 10.23968 -0.00332 0.0016 -0.00069 +In 10.23968 1.46358 13.16665 -0.00069 0.0016 -0.00332 +In 1.46358 13.16665 10.23968 0.0016 -0.00332 -0.00069 +In 1.46358 10.23968 13.16665 0.0016 -0.00069 -0.00332 +In 7.31956 4.3934 1.46744 0.000365 0.000609 0.002789 +In 7.31956 1.46744 4.3934 0.000365 0.002789 0.000609 +In 4.3934 7.31956 1.46744 0.000609 0.000365 0.002789 +In 4.3934 1.46744 7.31956 0.000609 0.002789 0.000365 +In 1.46744 7.31956 4.3934 0.002789 0.000365 0.000609 +In 1.46744 4.3934 7.31956 0.002789 0.000609 0.000365 +In 16.08741 13.16202 13.16202 0.000195 -0.001906 -0.001906 +In 13.16202 16.08741 13.16202 -0.001906 0.000195 -0.001906 +In 13.16202 13.16202 16.08741 -0.001906 -0.001906 0.000195 +In 16.09442 4.39266 4.39266 -0.001576 0.000952 0.000952 +In 4.39266 16.09442 4.39266 0.000952 -0.001576 0.000952 +In 4.39266 4.39266 16.09442 0.000952 0.000952 -0.001576 +In 13.16606 4.39165 1.46493 -0.002568 0.001377 0.000537 +In 13.16606 1.46493 4.39165 -0.002568 0.000537 0.001377 +In 4.39165 13.16606 1.46493 0.001377 -0.002568 0.000537 +In 1.46493 13.16606 4.39165 0.000537 -0.002568 0.001377 +In 4.39165 1.46493 13.16606 0.001377 0.000537 -0.002568 +In 1.46493 4.39165 13.16606 0.000537 0.001377 -0.002568 +In 16.08291 16.08291 10.23668 -0.000586 -0.000586 0.001398 +In 16.08291 10.23668 16.08291 -0.000586 0.001398 -0.000586 +In 10.23668 16.08291 16.08291 0.001398 -0.000586 -0.000586 +In 16.08915 7.32032 1.47049 0.000917 -0.004096 -0.001883 +In 16.08915 1.47049 7.32032 0.000917 -0.001883 -0.004096 +In 7.32032 16.08915 1.47049 -0.004096 0.000917 -0.001883 +In 1.47049 16.08915 7.32032 -0.001883 0.000917 -0.004096 +In 7.32032 1.47049 16.08915 -0.004096 -0.001883 0.000917 +In 1.47049 7.32032 16.08915 -0.001883 -0.004096 0.000917 +In 10.23801 1.47011 1.47011 0.002984 0.0002 0.0002 +In 1.47011 10.23801 1.47011 0.0002 0.002984 0.0002 +In 1.47011 1.47011 10.23801 0.0002 0.0002 0.002984 +In 16.09662 16.09662 4.39092 -0.000514 -0.000514 0.001105 +In 16.09662 4.39092 16.09662 -0.000514 0.001105 -0.000514 +In 16.09496 13.16535 1.45917 -0.0001 -0.001409 0.000332 +In 4.39092 16.09662 16.09662 0.001105 -0.000514 -0.000514 +In 13.16535 16.09496 1.45917 -0.001409 -0.0001 0.000332 +In 16.09496 1.45917 13.16535 -0.0001 0.000332 -0.001409 +In 13.16535 1.45917 16.09496 -0.001409 0.000332 -0.0001 +In 1.45917 16.09496 13.16535 0.000332 -0.0001 -0.001409 +In 1.45917 13.16535 16.09496 0.000332 -0.001409 -0.0001 +In 4.39244 1.46306 1.46306 0.001255 -4.9e-5 -4.9e-5 +In 1.46306 4.39244 1.46306 -4.9e-5 0.001255 -4.9e-5 +In 1.46306 1.46306 4.39244 -4.9e-5 -4.9e-5 0.001255 +In 16.09316 16.09316 16.09316 -0.000886 -0.000886 -0.000886 +In 16.09554 1.46227 1.46227 -0.001263 0.000692 0.000692 +In 1.46227 16.09554 1.46227 0.000692 -0.001263 0.000692 +In 1.46227 1.46227 16.09554 0.000692 0.000692 -0.001263 +P 11.63636 11.63636 8.78331 0.012271 0.012271 -0.014544 +P 11.63636 8.78331 11.63636 0.012271 -0.014544 0.012271 +P 8.78331 11.63636 11.63636 -0.014544 0.012271 0.012271 +P 11.6576 8.77751 5.90063 0.005758 0.012553 -0.014366 +P 11.6576 5.90063 8.77751 0.005758 -0.014366 0.012553 +P 8.77751 11.6576 5.90063 0.012553 0.005758 -0.014366 +P 8.77751 5.90063 11.6576 0.012553 -0.014366 0.005758 +P 5.90063 11.6576 8.77751 -0.014366 0.005758 0.012553 +P 5.90063 8.77751 11.6576 -0.014366 0.012553 0.005758 +P 8.78727 5.91237 5.91237 -0.008789 -0.008349 -0.008349 +P 5.91237 8.78727 5.91237 -0.008349 -0.008789 -0.008349 +P 5.91237 5.91237 8.78727 -0.008349 -0.008349 -0.008789 +P 14.62019 8.77808 8.77808 0.013629 -0.003043 -0.003043 +P 8.77808 14.62019 8.77808 -0.003043 0.013629 -0.003043 +P 8.77808 8.77808 14.62019 -0.003043 -0.003043 0.013629 +P 8.77985 8.77985 2.93384 0.000927 0.000927 -0.00908 +P 8.77985 2.93384 8.77985 0.000927 -0.00908 0.000927 +P 2.93384 8.77985 8.77985 -0.00908 0.000927 0.000927 +P 14.62141 11.6954 11.6954 0.000327 0.0004 0.0004 +P 11.6954 14.62141 11.6954 0.0004 0.000327 0.0004 +P 11.6954 11.6954 14.62141 0.0004 0.0004 0.000327 +P 14.62929 11.70536 5.85343 0.0045 -0.002143 -0.002934 +P 11.70536 14.62929 5.85343 -0.002143 0.0045 -0.002934 +P 14.62929 5.85343 11.70536 0.0045 -0.002934 -0.002143 +P 11.70536 5.85343 14.62929 -0.002143 -0.002934 0.0045 +P 5.85343 14.62929 11.70536 -0.002934 0.0045 -0.002143 +P 5.85343 11.70536 14.62929 -0.002934 -0.002143 0.0045 +P 14.62813 5.85842 5.85842 -0.007211 -0.000745 -0.000745 +P 11.70543 11.70543 2.92753 0.000547 0.000547 -0.003775 +P 11.70543 2.92753 11.70543 0.000547 -0.003775 0.000547 +P 5.85842 14.62813 5.85842 -0.000745 -0.007211 -0.000745 +P 5.85842 5.85842 14.62813 -0.000745 -0.000745 -0.007211 +P 2.92753 11.70543 11.70543 -0.003775 0.000547 0.000547 +P 11.69985 5.85869 2.93045 0.000913 0.000536 0.005991 +P 11.69985 2.93045 5.85869 0.000913 0.005991 0.000536 +P 5.85869 11.69985 2.93045 0.000536 0.000913 0.005991 +P 2.93045 11.69985 5.85869 0.005991 0.000913 0.000536 +P 5.85869 2.93045 11.69985 0.000536 0.005991 0.000913 +P 2.93045 5.85869 11.69985 0.005991 0.000536 0.000913 +P 5.85716 5.85716 2.93314 -0.00086 -0.00086 -0.003896 +P 5.85716 2.93314 5.85716 -0.00086 -0.003896 -0.00086 +P 2.93314 5.85716 5.85716 -0.003896 -0.00086 -0.00086 +P 14.60527 14.60527 8.78397 0.008773 0.008773 -0.007935 +P 14.60527 8.78397 14.60527 0.008773 -0.007935 0.008773 +P 8.78397 14.60527 14.60527 -0.007935 0.008773 0.008773 +P 14.61334 8.7753 2.94408 0.002837 0.004842 -0.001582 +P 14.61334 2.94408 8.7753 0.002837 -0.001582 0.004842 +P 8.7753 14.61334 2.94408 0.004842 0.002837 -0.001582 +P 8.7753 2.94408 14.61334 0.004842 -0.001582 0.002837 +P 2.94408 14.61334 8.7753 -0.001582 0.002837 0.004842 +P 2.94408 8.7753 14.61334 -0.001582 0.004842 0.002837 +P 8.78554 2.94772 2.94772 -0.008235 -0.005474 -0.005474 +P 2.94772 8.78554 2.94772 -0.005474 -0.008235 -0.005474 +P 2.94772 2.94772 8.78554 -0.005474 -0.005474 -0.008235 +P 17.55816 11.70341 8.7791 0.003858 0.001251 -0.000359 +P 17.55816 8.7791 11.70341 0.003858 -0.000359 0.001251 +P 11.70341 17.55816 8.7791 0.001251 0.003858 -0.000359 +P 8.7791 17.55816 11.70341 -0.000359 0.003858 0.001251 +P 11.70341 8.7791 17.55816 0.001251 -0.000359 0.003858 +P 8.7791 11.70341 17.55816 -0.000359 0.001251 0.003858 +P 17.55956 8.77935 5.85471 0.000618 -0.000386 -0.000333 +P 17.55956 5.85471 8.77935 0.000618 -0.000333 -0.000386 +P 8.77935 17.55956 5.85471 -0.000386 0.000618 -0.000333 +P 5.85471 17.55956 8.77935 -0.000333 0.000618 -0.000386 +P 8.77935 5.85471 17.55956 -0.000386 -0.000333 0.000618 +P 5.85471 8.77935 17.55956 -0.000333 -0.000386 0.000618 +P 14.62797 14.62797 14.62797 0.003531 0.003531 0.003531 +P 14.63314 14.63314 2.92339 0.000659 0.000659 0.00065 +P 14.63314 2.92339 14.63314 0.000659 0.00065 0.000659 +P 2.92339 14.63314 14.63314 0.00065 0.000659 0.000659 +P 14.63154 2.92763 2.92763 0.001791 -0.001252 -0.001252 +P 2.92763 14.63154 2.92763 -0.001252 0.001791 -0.001252 +P 2.92763 2.92763 14.63154 -0.001252 -0.001252 0.001791 +P 2.9276 2.9276 2.9276 -0.00208 -0.00208 -0.00208 +P 17.55576 14.62766 11.70162 0.001017 0.003901 0.001569 +P 17.55576 11.70162 14.62766 0.001017 0.001569 0.003901 +P 14.62766 17.55576 11.70162 0.003901 0.001017 0.001569 +P 14.62766 11.70162 17.55576 0.003901 0.001569 0.001017 +P 11.70162 17.55576 14.62766 0.001569 0.001017 0.003901 +P 11.70162 14.62766 17.55576 0.001569 0.003901 0.001017 +P 17.56057 14.63056 5.85598 0.001394 0.003278 -0.000669 +P 14.63056 17.56057 5.85598 0.003278 0.001394 -0.000669 +P 17.56057 5.85598 14.63056 0.001394 -0.000669 0.003278 +P 14.63056 5.85598 17.56057 0.003278 -0.000669 0.001394 +P 17.55939 11.70255 2.92732 0.002265 0.000736 -0.002163 +P 5.85598 17.56057 14.63056 -0.000669 0.001394 0.003278 +P 5.85598 14.63056 17.56057 -0.000669 0.003278 0.001394 +P 11.70255 17.55939 2.92732 0.000736 0.002265 -0.002163 +P 17.55939 2.92732 11.70255 0.002265 -0.002163 0.000736 +P 11.70255 2.92732 17.55939 0.000736 -0.002163 0.002265 +P 17.56112 5.8573 2.92973 -0.001846 -0.000821 -0.003823 +P 2.92732 17.55939 11.70255 -0.002163 0.002265 0.000736 +P 17.56112 2.92973 5.8573 -0.001846 -0.003823 -0.000821 +P 2.92732 11.70255 17.55939 -0.002163 0.000736 0.002265 +P 5.8573 17.56112 2.92973 -0.000821 -0.001846 -0.003823 +P 2.92973 17.56112 5.8573 -0.003823 -0.001846 -0.000821 +P 5.8573 2.92973 17.56112 -0.000821 -0.003823 -0.001846 +P 2.92973 5.8573 17.56112 -0.003823 -0.000821 -0.001846 +P 17.55763 17.55763 8.78064 0.001346 0.001346 -0.002449 +P 17.55763 8.78064 17.55763 0.001346 -0.002449 0.001346 +P 8.78064 17.55763 17.55763 -0.002449 0.001346 0.001346 +P 17.55873 17.55873 14.63141 0.000505 0.000505 0.000192 +P 17.55873 14.63141 17.55873 0.000505 0.000192 0.000505 +P 14.63141 17.55873 17.55873 0.000192 0.000505 0.000505 +P 17.56068 17.56068 2.92713 -0.000338 -0.000338 -0.000504 +P 17.56068 2.92713 17.56068 -0.000338 -0.000504 -0.000338 +P 2.92713 17.56068 17.56068 -0.000504 -0.000338 -0.000338 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52181475 stress="-11.34896 -0.1122 -0.1122 -0.1122 -11.34896 -0.1122 -0.1122 -0.1122 -11.34896" pbc="T T T" +In 10.0509 10.0509 10.0509 0.015461 0.015461 0.015461 +In 10.10984 7.46871 7.46871 0.005735 -0.012807 -0.012807 +In 7.46871 10.10984 7.46871 -0.012807 0.005735 -0.012807 +In 7.46871 7.46871 10.10984 -0.012807 -0.012807 0.005735 +In 13.15911 10.24696 7.31226 -0.008777 0.004663 0.006224 +In 13.15911 7.31226 10.24696 -0.008777 0.006224 0.004663 +In 10.24696 13.15911 7.31226 0.004663 -0.008777 0.006224 +In 10.24696 7.31226 13.15911 0.004663 0.006224 -0.008777 +In 7.31226 13.15911 10.24696 0.006224 -0.008777 0.004663 +In 7.31226 10.24696 13.15911 0.006224 0.004663 -0.008777 +In 10.24602 10.24602 4.39519 -0.002438 -0.002438 0.015311 +In 10.24602 4.39519 10.24602 -0.002438 0.015311 -0.002438 +In 4.39519 10.24602 10.24602 0.015311 -0.002438 -0.002438 +In 7.31722 7.31722 4.40226 -0.003497 -0.003497 0.008411 +In 7.31722 4.40226 7.31722 -0.003497 0.008411 -0.003497 +In 4.40226 7.31722 7.31722 0.008411 -0.003497 -0.003497 +In 13.12419 13.12419 10.23546 -0.001898 -0.001898 0.013112 +In 13.12419 10.23546 13.12419 -0.001898 0.013112 -0.001898 +In 10.23546 13.12419 13.12419 0.013112 -0.001898 -0.001898 +In 13.13826 7.31702 4.42018 0.001945 -0.014307 -0.003023 +In 13.13826 4.42018 7.31702 0.001945 -0.003023 -0.014307 +In 7.31702 13.13826 4.42018 -0.014307 0.001945 -0.003023 +In 4.42018 13.13826 7.31702 -0.003023 0.001945 -0.014307 +In 7.31702 4.42018 13.13826 -0.014307 -0.003023 0.001945 +In 4.42018 7.31702 13.13826 -0.003023 -0.014307 0.001945 +In 10.24173 4.42531 4.42531 0.010501 0.002704 0.002704 +In 4.42531 10.24173 4.42531 0.002704 0.010501 0.002704 +In 4.42531 4.42531 10.24173 0.002704 0.002704 0.010501 +In 16.09233 10.23495 10.23495 -0.006948 0.004495 0.004495 +In 10.23495 16.09233 10.23495 0.004495 -0.006948 0.004495 +In 10.23495 10.23495 16.09233 0.004495 0.004495 -0.006948 +In 16.09374 7.32114 7.32114 -0.005136 0.002286 0.002286 +In 13.17022 13.17022 4.38755 -0.002128 -0.002128 0.004211 +In 13.17022 4.38755 13.17022 -0.002128 0.004211 -0.002128 +In 7.32114 16.09374 7.32114 0.002286 -0.005136 0.002286 +In 7.32114 7.32114 16.09374 0.002286 0.002286 -0.005136 +In 4.38755 13.17022 13.17022 0.004211 -0.002128 -0.002128 +In 10.23793 7.32119 1.46344 0.00115 -0.001525 0.001241 +In 7.32119 10.23793 1.46344 -0.001525 0.00115 0.001241 +In 10.23793 1.46344 7.32119 0.00115 0.001241 -0.001525 +In 7.32119 1.46344 10.23793 -0.001525 0.001241 0.00115 +In 1.46344 10.23793 7.32119 0.001241 0.00115 -0.001525 +In 1.46344 7.32119 10.23793 0.001241 -0.001525 0.00115 +In 4.39121 4.39121 4.39121 0.002164 0.002164 0.002164 +In 16.09319 13.16745 7.31796 -0.008703 -0.002332 0.002241 +In 13.16745 16.09319 7.31796 -0.002332 -0.008703 0.002241 +In 16.09319 7.31796 13.16745 -0.008703 0.002241 -0.002332 +In 13.16745 7.31796 16.09319 -0.002332 0.002241 -0.008703 +In 7.31796 16.09319 13.16745 0.002241 -0.008703 -0.002332 +In 7.31796 13.16745 16.09319 0.002241 -0.002332 -0.008703 +In 16.09335 10.23965 4.39101 -0.007405 0.002968 0.005318 +In 16.09335 4.39101 10.23965 -0.007405 0.005318 0.002968 +In 10.23965 16.09335 4.39101 0.002968 -0.007405 0.005318 +In 10.23965 4.39101 16.09335 0.002968 0.005318 -0.007405 +In 4.39101 16.09335 10.23965 0.005318 -0.007405 0.002968 +In 4.39101 10.23965 16.09335 0.005318 0.002968 -0.007405 +In 13.16678 10.23966 1.46362 -0.005392 -0.000779 0.0019 +In 10.23966 13.16678 1.46362 -0.000779 -0.005392 0.0019 +In 13.16678 1.46362 10.23966 -0.005392 0.0019 -0.000779 +In 10.23966 1.46362 13.16678 -0.000779 0.0019 -0.005392 +In 1.46362 13.16678 10.23966 0.0019 -0.005392 -0.000779 +In 1.46362 10.23966 13.16678 0.0019 -0.000779 -0.005392 +In 7.31952 4.39329 1.4673 0.000724 0.001462 0.004607 +In 7.31952 1.4673 4.39329 0.000724 0.004607 0.001462 +In 4.39329 7.31952 1.4673 0.001462 0.000724 0.004607 +In 4.39329 1.4673 7.31952 0.001462 0.004607 0.000724 +In 1.4673 7.31952 4.39329 0.004607 0.000724 0.001462 +In 1.4673 4.39329 7.31952 0.004607 0.001462 0.000724 +In 16.08759 13.1622 13.1622 -0.000959 -0.003747 -0.003747 +In 13.1622 16.08759 13.1622 -0.003747 -0.000959 -0.003747 +In 13.1622 13.1622 16.08759 -0.003747 -0.003747 -0.000959 +In 16.0944 4.39263 4.39263 -0.001977 0.001554 0.001554 +In 4.39263 16.0944 4.39263 0.001554 -0.001977 0.001554 +In 4.39263 4.39263 16.0944 0.001554 0.001554 -0.001977 +In 13.16614 4.39163 1.46493 -0.004115 0.001971 0.000737 +In 13.16614 1.46493 4.39163 -0.004115 0.000737 0.001971 +In 4.39163 13.16614 1.46493 0.001971 -0.004115 0.000737 +In 1.46493 13.16614 4.39163 0.000737 -0.004115 0.001971 +In 4.39163 1.46493 13.16614 0.001971 0.000737 -0.004115 +In 1.46493 4.39163 13.16614 0.000737 0.001971 -0.004115 +In 16.08312 16.08312 10.23663 -0.001991 -0.001991 0.002108 +In 16.08312 10.23663 16.08312 -0.001991 0.002108 -0.001991 +In 10.23663 16.08312 16.08312 0.002108 -0.001991 -0.001991 +In 16.08908 7.32045 1.47054 0.001732 -0.006364 -0.002821 +In 16.08908 1.47054 7.32045 0.001732 -0.002821 -0.006364 +In 7.32045 16.08908 1.47054 -0.006364 0.001732 -0.002821 +In 1.47054 16.08908 7.32045 -0.002821 0.001732 -0.006364 +In 7.32045 1.47054 16.08908 -0.006364 -0.002821 0.001732 +In 1.47054 7.32045 16.08908 -0.002821 -0.006364 0.001732 +In 10.23786 1.4701 1.4701 0.004962 0.000325 0.000325 +In 1.4701 10.23786 1.4701 0.000325 0.004962 0.000325 +In 1.4701 1.4701 10.23786 0.000325 0.000325 0.004962 +In 16.09666 16.09666 4.39089 -0.00091 -0.00091 0.001713 +In 16.09666 4.39089 16.09666 -0.00091 0.001713 -0.00091 +In 16.095 13.16542 1.45921 -0.000418 -0.00239 0.000186 +In 4.39089 16.09666 16.09666 0.001713 -0.00091 -0.00091 +In 13.16542 16.095 1.45921 -0.00239 -0.000418 0.000186 +In 16.095 1.45921 13.16542 -0.000418 0.000186 -0.00239 +In 13.16542 1.45921 16.095 -0.00239 0.000186 -0.000418 +In 1.45921 16.095 13.16542 0.000186 -0.000418 -0.00239 +In 1.45921 13.16542 16.095 0.000186 -0.00239 -0.000418 +In 4.39237 1.46302 1.46302 0.002145 0.000176 0.000176 +In 1.46302 4.39237 1.46302 0.000176 0.002145 0.000176 +In 1.46302 1.46302 4.39237 0.000176 0.000176 0.002145 +In 16.09321 16.09321 16.09321 -0.001601 -0.001601 -0.001601 +In 16.09556 1.46226 1.46226 -0.001965 0.001034 0.001034 +In 1.46226 16.09556 1.46226 0.001034 -0.001965 0.001034 +In 1.46226 1.46226 16.09556 0.001034 0.001034 -0.001965 +P 11.63655 11.63655 8.78336 0.015295 0.015295 -0.019701 +P 11.63655 8.78336 11.63655 0.015295 -0.019701 0.015295 +P 8.78336 11.63655 11.63655 -0.019701 0.015295 0.015295 +P 11.65784 8.7773 5.90066 0.006326 0.017936 -0.019391 +P 11.65784 5.90066 8.7773 0.006326 -0.019391 0.017936 +P 8.7773 11.65784 5.90066 0.017936 0.006326 -0.019391 +P 8.7773 5.90066 11.65784 0.017936 -0.019391 0.006326 +P 5.90066 11.65784 8.7773 -0.019391 0.006326 0.017936 +P 5.90066 8.7773 11.65784 -0.019391 0.017936 0.006326 +P 8.78719 5.91224 5.91224 -0.011275 -0.010429 -0.010429 +P 5.91224 8.78719 5.91224 -0.010429 -0.011275 -0.010429 +P 5.91224 5.91224 8.78719 -0.010429 -0.010429 -0.011275 +P 14.62001 8.77818 8.77818 0.019281 -0.004646 -0.004646 +P 8.77818 14.62001 8.77818 -0.004646 0.019281 -0.004646 +P 8.77818 8.77818 14.62001 -0.004646 -0.004646 0.019281 +P 8.77978 8.77978 2.93403 0.00165 0.00165 -0.013257 +P 8.77978 2.93403 8.77978 0.00165 -0.013257 0.00165 +P 2.93403 8.77978 8.77978 -0.013257 0.00165 0.00165 +P 14.62155 11.69545 11.69545 -0.000398 0.00024 0.00024 +P 11.69545 14.62155 11.69545 0.00024 -0.000398 0.00024 +P 11.69545 11.69545 14.62155 0.00024 0.00024 -0.000398 +P 14.62892 11.70522 5.85365 0.008123 -0.002035 -0.005145 +P 11.70522 14.62892 5.85365 -0.002035 0.008123 -0.005145 +P 14.62892 5.85365 11.70522 0.008123 -0.005145 -0.002035 +P 11.70522 5.85365 14.62892 -0.002035 -0.005145 0.008123 +P 5.85365 14.62892 11.70522 -0.005145 0.008123 -0.002035 +P 5.85365 11.70522 14.62892 -0.005145 -0.002035 0.008123 +P 14.62821 5.85843 5.85843 -0.010061 -0.000991 -0.000991 +P 11.70526 11.70526 2.92778 0.001699 0.001699 -0.006515 +P 11.70526 2.92778 11.70526 0.001699 -0.006515 0.001699 +P 5.85843 14.62821 5.85843 -0.000991 -0.010061 -0.000991 +P 5.85843 5.85843 14.62821 -0.000991 -0.000991 -0.010061 +P 2.92778 11.70526 11.70526 -0.006515 0.001699 0.001699 +P 11.69979 5.8587 2.93038 0.001556 0.000676 0.008411 +P 11.69979 2.93038 5.8587 0.001556 0.008411 0.000676 +P 5.8587 11.69979 2.93038 0.000676 0.001556 0.008411 +P 2.93038 11.69979 5.8587 0.008411 0.001556 0.000676 +P 5.8587 2.93038 11.69979 0.000676 0.008411 0.001556 +P 2.93038 5.8587 11.69979 0.008411 0.000676 0.001556 +P 5.85716 5.85716 2.93326 -0.001167 -0.001167 -0.005926 +P 5.85716 2.93326 5.85716 -0.001167 -0.005926 -0.001167 +P 2.93326 5.85716 5.85716 -0.005926 -0.001167 -0.001167 +P 14.60521 14.60521 8.78423 0.012069 0.012069 -0.012122 +P 14.60521 8.78423 14.60521 0.012069 -0.012122 0.012069 +P 8.78423 14.60521 14.60521 -0.012122 0.012069 0.012069 +P 14.61333 8.77511 2.94399 0.003785 0.007616 -0.001593 +P 14.61333 2.94399 8.77511 0.003785 -0.001593 0.007616 +P 8.77511 14.61333 2.94399 0.007616 0.003785 -0.001593 +P 8.77511 2.94399 14.61333 0.007616 -0.001593 0.003785 +P 2.94399 14.61333 8.77511 -0.001593 0.003785 0.007616 +P 2.94399 8.77511 14.61333 -0.001593 0.007616 0.003785 +P 8.78577 2.9478 2.9478 -0.012373 -0.00775 -0.00775 +P 2.9478 8.78577 2.9478 -0.00775 -0.012373 -0.00775 +P 2.9478 2.9478 8.78577 -0.00775 -0.00775 -0.012373 +P 17.55813 11.70332 8.77911 0.005354 0.002202 -0.000566 +P 17.55813 8.77911 11.70332 0.005354 -0.000566 0.002202 +P 11.70332 17.55813 8.77911 0.002202 0.005354 -0.000566 +P 8.77911 17.55813 11.70332 -0.000566 0.005354 0.002202 +P 11.70332 8.77911 17.55813 0.002202 -0.000566 0.005354 +P 8.77911 11.70332 17.55813 -0.000566 0.002202 0.005354 +P 17.55954 8.77934 5.85474 0.000914 -0.000459 -0.000556 +P 17.55954 5.85474 8.77934 0.000914 -0.000556 -0.000459 +P 8.77934 17.55954 5.85474 -0.000459 0.000914 -0.000556 +P 5.85474 17.55954 8.77934 -0.000556 0.000914 -0.000459 +P 8.77934 5.85474 17.55954 -0.000459 -0.000556 0.000914 +P 5.85474 8.77934 17.55954 -0.000556 -0.000459 0.000914 +P 14.62797 14.62797 14.62797 0.004722 0.004722 0.004722 +P 14.63313 14.63313 2.92339 0.000915 0.000915 0.000853 +P 14.63313 2.92339 14.63313 0.000915 0.000853 0.000915 +P 2.92339 14.63313 14.63313 0.000853 0.000915 0.000915 +P 14.6315 2.92764 2.92764 0.00262 -0.001708 -0.001708 +P 2.92764 14.6315 2.92764 -0.001708 0.00262 -0.001708 +P 2.92764 2.92764 14.6315 -0.001708 -0.001708 0.00262 +P 2.92758 2.92758 2.92758 -0.002684 -0.002684 -0.002684 +P 17.55589 14.62761 11.70157 0.000615 0.00549 0.002403 +P 17.55589 11.70157 14.62761 0.000615 0.002403 0.00549 +P 14.62761 17.55589 11.70157 0.00549 0.000615 0.002403 +P 14.62761 11.70157 17.55589 0.00549 0.002403 0.000615 +P 11.70157 17.55589 14.62761 0.002403 0.000615 0.00549 +P 11.70157 14.62761 17.55589 0.002403 0.00549 0.000615 +P 17.56051 14.63048 5.85598 0.002215 0.004825 -0.000885 +P 14.63048 17.56051 5.85598 0.004825 0.002215 -0.000885 +P 17.56051 5.85598 14.63048 0.002215 -0.000885 0.004825 +P 14.63048 5.85598 17.56051 0.004825 -0.000885 0.002215 +P 17.55932 11.70253 2.92738 0.003439 0.001093 -0.003258 +P 5.85598 17.56051 14.63048 -0.000885 0.002215 0.004825 +P 5.85598 14.63048 17.56051 -0.000885 0.004825 0.002215 +P 11.70253 17.55932 2.92738 0.001093 0.003439 -0.003258 +P 17.55932 2.92738 11.70253 0.003439 -0.003258 0.001093 +P 11.70253 2.92738 17.55932 0.001093 -0.003258 0.003439 +P 17.56111 5.85726 2.92976 -0.002394 -0.000853 -0.005278 +P 2.92738 17.55932 11.70253 -0.003258 0.003439 0.001093 +P 17.56111 2.92976 5.85726 -0.002394 -0.005278 -0.000853 +P 2.92738 11.70253 17.55932 -0.003258 0.001093 0.003439 +P 5.85726 17.56111 2.92976 -0.000853 -0.002394 -0.005278 +P 2.92976 17.56111 5.85726 -0.005278 -0.002394 -0.000853 +P 5.85726 2.92976 17.56111 -0.000853 -0.005278 -0.002394 +P 2.92976 5.85726 17.56111 -0.005278 -0.000853 -0.002394 +P 17.55766 17.55766 8.78059 0.001596 0.001596 -0.002946 +P 17.55766 8.78059 17.55766 0.001596 -0.002946 0.001596 +P 8.78059 17.55766 17.55766 -0.002946 0.001596 0.001596 +P 17.55873 17.55873 14.63146 0.000678 0.000678 0.0 +P 17.55873 14.63146 17.55873 0.000678 0.0 0.000678 +P 14.63146 17.55873 17.55873 0.0 0.000678 0.000678 +P 17.56068 17.56068 2.92708 -0.000445 -0.000445 -0.000367 +P 17.56068 2.92708 17.56068 -0.000445 -0.000367 -0.000445 +P 2.92708 17.56068 17.56068 -0.000367 -0.000445 -0.000445 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52261577 stress="-11.32354 -0.10922 -0.10922 -0.10922 -11.32354 -0.10922 -0.10922 -0.10922 -11.32354" pbc="T T T" +In 10.05305 10.05305 10.05305 0.011589 0.011589 0.011589 +In 10.1116 7.46691 7.46691 0.002201 -0.009127 -0.009127 +In 7.46691 10.1116 7.46691 -0.009127 0.002201 -0.009127 +In 7.46691 7.46691 10.1116 -0.009127 -0.009127 0.002201 +In 13.15899 10.24678 7.31252 -0.004022 0.00423 0.004148 +In 13.15899 7.31252 10.24678 -0.004022 0.004148 0.00423 +In 10.24678 13.15899 7.31252 0.00423 -0.004022 0.004148 +In 10.24678 7.31252 13.15899 0.00423 0.004148 -0.004022 +In 7.31252 13.15899 10.24678 0.004148 -0.004022 0.00423 +In 7.31252 10.24678 13.15899 0.004148 0.00423 -0.004022 +In 10.24581 10.24581 4.3955 -0.001385 -0.001385 0.008621 +In 10.24581 4.3955 10.24581 -0.001385 0.008621 -0.001385 +In 4.3955 10.24581 10.24581 0.008621 -0.001385 -0.001385 +In 7.31722 7.31722 4.40228 -0.003319 -0.003319 0.004467 +In 7.31722 4.40228 7.31722 -0.003319 0.004467 -0.003319 +In 4.40228 7.31722 7.31722 0.004467 -0.003319 -0.003319 +In 13.12431 13.12431 10.23565 0.000955 0.000955 0.01035 +In 13.12431 10.23565 13.12431 0.000955 0.01035 0.000955 +In 10.23565 13.12431 13.12431 0.01035 0.000955 0.000955 +In 13.13833 7.31694 4.42007 0.003719 -0.01228 -0.004773 +In 13.13833 4.42007 7.31694 0.003719 -0.004773 -0.01228 +In 7.31694 13.13833 4.42007 -0.01228 0.003719 -0.004773 +In 4.42007 13.13833 7.31694 -0.004773 0.003719 -0.01228 +In 7.31694 4.42007 13.13833 -0.01228 -0.004773 0.003719 +In 4.42007 7.31694 13.13833 -0.004773 -0.01228 0.003719 +In 10.24171 4.42533 4.42533 0.008656 0.000183 0.000183 +In 4.42533 10.24171 4.42533 0.000183 0.008656 0.000183 +In 4.42533 4.42533 10.24171 0.000183 0.000183 0.008656 +In 16.09227 10.23507 10.23507 -0.004194 0.004535 0.004535 +In 10.23507 16.09227 10.23507 0.004535 -0.004194 0.004535 +In 10.23507 10.23507 16.09227 0.004535 0.004535 -0.004194 +In 16.09364 7.32114 7.32114 -0.003016 4.3e-5 4.3e-5 +In 13.17015 13.17015 4.38763 -0.001841 -0.001841 0.00346 +In 13.17015 4.38763 13.17015 -0.001841 0.00346 -0.001841 +In 7.32114 16.09364 7.32114 4.3e-5 -0.003016 4.3e-5 +In 7.32114 7.32114 16.09364 4.3e-5 4.3e-5 -0.003016 +In 4.38763 13.17015 13.17015 0.00346 -0.001841 -0.001841 +In 10.23797 7.32113 1.46346 0.001604 -0.002498 0.000956 +In 7.32113 10.23797 1.46346 -0.002498 0.001604 0.000956 +In 10.23797 1.46346 7.32113 0.001604 0.000956 -0.002498 +In 7.32113 1.46346 10.23797 -0.002498 0.000956 0.001604 +In 1.46346 10.23797 7.32113 0.000956 0.001604 -0.002498 +In 1.46346 7.32113 10.23797 0.000956 -0.002498 0.001604 +In 4.3912 4.3912 4.3912 0.001527 0.001527 0.001527 +In 16.09301 13.16737 7.318 -0.006387 -0.002009 0.000969 +In 13.16737 16.09301 7.318 -0.002009 -0.006387 0.000969 +In 16.09301 7.318 13.16737 -0.006387 0.000969 -0.002009 +In 13.16737 7.318 16.09301 -0.002009 0.000969 -0.006387 +In 7.318 16.09301 13.16737 0.000969 -0.006387 -0.002009 +In 7.318 13.16737 16.09301 0.000969 -0.002009 -0.006387 +In 16.09315 10.23969 4.3911 -0.00482 0.002725 0.004009 +In 16.09315 4.3911 10.23969 -0.00482 0.004009 0.002725 +In 10.23969 16.09315 4.3911 0.002725 -0.00482 0.004009 +In 10.23969 4.3911 16.09315 0.002725 0.004009 -0.00482 +In 4.3911 16.09315 10.23969 0.004009 -0.00482 0.002725 +In 4.3911 10.23969 16.09315 0.004009 0.002725 -0.00482 +In 13.16667 10.23962 1.46371 -0.004315 0.000176 0.001274 +In 10.23962 13.16667 1.46371 0.000176 -0.004315 0.001274 +In 13.16667 1.46371 10.23962 -0.004315 0.001274 0.000176 +In 10.23962 1.46371 13.16667 0.000176 0.001274 -0.004315 +In 1.46371 13.16667 10.23962 0.001274 -0.004315 0.000176 +In 1.46371 10.23962 13.16667 0.001274 0.000176 -0.004315 +In 7.31951 4.39327 1.46735 -0.00029 0.000892 0.002929 +In 7.31951 1.46735 4.39327 -0.00029 0.002929 0.000892 +In 4.39327 7.31951 1.46735 0.000892 -0.00029 0.002929 +In 4.39327 1.46735 7.31951 0.000892 0.002929 -0.00029 +In 1.46735 7.31951 4.39327 0.002929 -0.00029 0.000892 +In 1.46735 4.39327 7.31951 0.002929 0.000892 -0.00029 +In 16.08769 13.1622 13.1622 -8.8e-5 -0.002456 -0.002456 +In 13.1622 16.08769 13.1622 -0.002456 -8.8e-5 -0.002456 +In 13.1622 13.1622 16.08769 -0.002456 -0.002456 -8.8e-5 +In 16.09432 4.39266 4.39266 -0.001519 0.001012 0.001012 +In 4.39266 16.09432 4.39266 0.001012 -0.001519 0.001012 +In 4.39266 4.39266 16.09432 0.001012 0.001012 -0.001519 +In 13.16606 4.39169 1.46495 -0.003171 0.001555 0.000819 +In 13.16606 1.46495 4.39169 -0.003171 0.000819 0.001555 +In 4.39169 13.16606 1.46495 0.001555 -0.003171 0.000819 +In 1.46495 13.16606 4.39169 0.000819 -0.003171 0.001555 +In 4.39169 1.46495 13.16606 0.001555 0.000819 -0.003171 +In 1.46495 4.39169 13.16606 0.000819 0.001555 -0.003171 +In 16.08319 16.08319 10.23667 -0.000531 -0.000531 0.001616 +In 16.08319 10.23667 16.08319 -0.000531 0.001616 -0.000531 +In 10.23667 16.08319 16.08319 0.001616 -0.000531 -0.000531 +In 16.08908 7.32033 1.47048 0.001835 -0.005246 -0.002889 +In 16.08908 1.47048 7.32033 0.001835 -0.002889 -0.005246 +In 7.32033 16.08908 1.47048 -0.005246 0.001835 -0.002889 +In 1.47048 16.08908 7.32033 -0.002889 0.001835 -0.005246 +In 7.32033 1.47048 16.08908 -0.005246 -0.002889 0.001835 +In 1.47048 7.32033 16.08908 -0.002889 -0.005246 0.001835 +In 10.23793 1.47011 1.47011 0.003875 -0.000216 -0.000216 +In 1.47011 10.23793 1.47011 -0.000216 0.003875 -0.000216 +In 1.47011 1.47011 10.23793 -0.000216 -0.000216 0.003875 +In 16.09665 16.09665 4.39093 -0.000527 -0.000527 0.000925 +In 16.09665 4.39093 16.09665 -0.000527 0.000925 -0.000527 +In 16.09501 13.16539 1.45924 0.000184 -0.001175 0.000452 +In 4.39093 16.09665 16.09665 0.000925 -0.000527 -0.000527 +In 13.16539 16.09501 1.45924 -0.001175 0.000184 0.000452 +In 16.09501 1.45924 13.16539 0.000184 0.000452 -0.001175 +In 13.16539 1.45924 16.09501 -0.001175 0.000452 0.000184 +In 1.45924 16.09501 13.16539 0.000452 0.000184 -0.001175 +In 1.45924 13.16539 16.09501 0.000452 -0.001175 0.000184 +In 4.39239 1.463 1.463 0.001238 -0.000205 -0.000205 +In 1.463 4.39239 1.463 -0.000205 0.001238 -0.000205 +In 1.463 1.463 4.39239 -0.000205 -0.000205 0.001238 +In 16.0932 16.0932 16.0932 -0.00035 -0.00035 -0.00035 +In 16.09551 1.46229 1.46229 -0.001173 0.000559 0.000559 +In 1.46229 16.09551 1.46229 0.000559 -0.001173 0.000559 +In 1.46229 1.46229 16.09551 0.000559 0.000559 -0.001173 +P 11.63722 11.63722 8.78271 0.014726 0.014726 -0.013356 +P 11.63722 8.78271 11.63722 0.014726 -0.013356 0.014726 +P 8.78271 11.63722 11.63722 -0.013356 0.014726 0.014726 +P 11.65824 8.77778 5.90001 0.007211 0.013619 -0.016302 +P 11.65824 5.90001 8.77778 0.007211 -0.016302 0.013619 +P 8.77778 11.65824 5.90001 0.013619 0.007211 -0.016302 +P 8.77778 5.90001 11.65824 0.013619 -0.016302 0.007211 +P 5.90001 11.65824 8.77778 -0.016302 0.007211 0.013619 +P 5.90001 8.77778 11.65824 -0.016302 0.013619 0.007211 +P 8.78675 5.91178 5.91178 -0.008659 -0.010168 -0.010168 +P 5.91178 8.78675 5.91178 -0.010168 -0.008659 -0.010168 +P 5.91178 5.91178 8.78675 -0.010168 -0.010168 -0.008659 +P 14.62055 8.77809 8.77809 0.013694 -0.003077 -0.003077 +P 8.77809 14.62055 8.77809 -0.003077 0.013694 -0.003077 +P 8.77809 8.77809 14.62055 -0.003077 -0.003077 0.013694 +P 8.77979 8.77979 2.9337 0.00119 0.00119 -0.009326 +P 8.77979 2.9337 8.77979 0.00119 -0.009326 0.00119 +P 2.9337 8.77979 8.77979 -0.009326 0.00119 0.00119 +P 14.62164 11.69549 11.69549 -0.001239 0.000429 0.000429 +P 11.69549 14.62164 11.69549 0.000429 -0.001239 0.000429 +P 11.69549 11.69549 14.62164 0.000429 0.000429 -0.001239 +P 14.62895 11.70505 5.85362 0.005888 -0.001298 -0.003235 +P 11.70505 14.62895 5.85362 -0.001298 0.005888 -0.003235 +P 14.62895 5.85362 11.70505 0.005888 -0.003235 -0.001298 +P 11.70505 5.85362 14.62895 -0.001298 -0.003235 0.005888 +P 5.85362 14.62895 11.70505 -0.003235 0.005888 -0.001298 +P 5.85362 11.70505 14.62895 -0.003235 -0.001298 0.005888 +P 14.62791 5.8584 5.8584 -0.00768 -0.000238 -0.000238 +P 11.70521 11.70521 2.92773 0.000803 0.000803 -0.004112 +P 11.70521 2.92773 11.70521 0.000803 -0.004112 0.000803 +P 5.8584 14.62791 5.8584 -0.000238 -0.00768 -0.000238 +P 5.8584 5.8584 14.62791 -0.000238 -0.000238 -0.00768 +P 2.92773 11.70521 11.70521 -0.004112 0.000803 0.000803 +P 11.6998 5.85873 2.93062 0.000784 0.000403 0.006347 +P 11.6998 2.93062 5.85873 0.000784 0.006347 0.000403 +P 5.85873 11.6998 2.93062 0.000403 0.000784 0.006347 +P 2.93062 11.6998 5.85873 0.006347 0.000784 0.000403 +P 5.85873 2.93062 11.6998 0.000403 0.006347 0.000784 +P 2.93062 5.85873 11.6998 0.006347 0.000403 0.000784 +P 5.85713 5.85713 2.93315 -0.000912 -0.000912 -0.004596 +P 5.85713 2.93315 5.85713 -0.000912 -0.004596 -0.000912 +P 2.93315 5.85713 5.85713 -0.004596 -0.000912 -0.000912 +P 14.60559 14.60559 8.78399 0.008967 0.008967 -0.008368 +P 14.60559 8.78399 14.60559 0.008967 -0.008368 0.008967 +P 8.78399 14.60559 14.60559 -0.008368 0.008967 0.008967 +P 14.61347 8.77523 2.94387 0.003118 0.005542 -0.001145 +P 14.61347 2.94387 8.77523 0.003118 -0.001145 0.005542 +P 8.77523 14.61347 2.94387 0.005542 0.003118 -0.001145 +P 8.77523 2.94387 14.61347 0.005542 -0.001145 0.003118 +P 2.94387 14.61347 8.77523 -0.001145 0.003118 0.005542 +P 2.94387 8.77523 14.61347 -0.001145 0.005542 0.003118 +P 8.7855 2.94758 2.94758 -0.00887 -0.005794 -0.005794 +P 2.94758 8.7855 2.94758 -0.005794 -0.00887 -0.005794 +P 2.94758 2.94758 8.7855 -0.005794 -0.005794 -0.00887 +P 17.55829 11.70333 8.77911 0.003262 0.002076 -0.000625 +P 17.55829 8.77911 11.70333 0.003262 -0.000625 0.002076 +P 11.70333 17.55829 8.77911 0.002076 0.003262 -0.000625 +P 8.77911 17.55829 11.70333 -0.000625 0.003262 0.002076 +P 11.70333 8.77911 17.55829 0.002076 -0.000625 0.003262 +P 8.77911 11.70333 17.55829 -0.000625 0.002076 0.003262 +P 17.55957 8.77932 5.85473 0.000298 -0.00026 -0.000839 +P 17.55957 5.85473 8.77932 0.000298 -0.000839 -0.00026 +P 8.77932 17.55957 5.85473 -0.00026 0.000298 -0.000839 +P 5.85473 17.55957 8.77932 -0.000839 0.000298 -0.00026 +P 8.77932 5.85473 17.55957 -0.00026 -0.000839 0.000298 +P 5.85473 8.77932 17.55957 -0.000839 -0.00026 0.000298 +P 14.62814 14.62814 14.62814 0.002485 0.002485 0.002485 +P 14.63316 14.63316 2.92342 0.000175 0.000175 0.001213 +P 14.63316 2.92342 14.63316 0.000175 0.001213 0.000175 +P 2.92342 14.63316 14.63316 0.001213 0.000175 0.000175 +P 14.63157 2.92758 2.92758 0.00099 -0.000753 -0.000753 +P 2.92758 14.63157 2.92758 -0.000753 0.00099 -0.000753 +P 2.92758 2.92758 14.63157 -0.000753 -0.000753 0.00099 +P 2.92748 2.92748 2.92748 -0.001747 -0.001747 -0.001747 +P 17.556 14.62776 11.70162 0.000144 0.003412 0.001318 +P 17.556 11.70162 14.62776 0.000144 0.001318 0.003412 +P 14.62776 17.556 11.70162 0.003412 0.000144 0.001318 +P 14.62776 11.70162 17.556 0.003412 0.001318 0.000144 +P 11.70162 17.556 14.62776 0.001318 0.000144 0.003412 +P 11.70162 14.62776 17.556 0.001318 0.003412 0.000144 +P 17.56054 14.63059 5.85595 0.001274 0.002221 -0.000381 +P 14.63059 17.56054 5.85595 0.002221 0.001274 -0.000381 +P 17.56054 5.85595 14.63059 0.001274 -0.000381 0.002221 +P 14.63059 5.85595 17.56054 0.002221 -0.000381 0.001274 +P 17.55939 11.70255 2.92731 0.002446 0.00029 -0.00149 +P 5.85595 17.56054 14.63059 -0.000381 0.001274 0.002221 +P 5.85595 14.63059 17.56054 -0.000381 0.002221 0.001274 +P 11.70255 17.55939 2.92731 0.00029 0.002446 -0.00149 +P 17.55939 2.92731 11.70255 0.002446 -0.00149 0.00029 +P 11.70255 2.92731 17.55939 0.00029 -0.00149 0.002446 +P 17.56102 5.8572 2.9296 -0.001723 -0.000462 -0.002912 +P 2.92731 17.55939 11.70255 -0.00149 0.002446 0.00029 +P 17.56102 2.9296 5.8572 -0.001723 -0.002912 -0.000462 +P 2.92731 11.70255 17.55939 -0.00149 0.00029 0.002446 +P 5.8572 17.56102 2.9296 -0.000462 -0.001723 -0.002912 +P 2.9296 17.56102 5.8572 -0.002912 -0.001723 -0.000462 +P 5.8572 2.9296 17.56102 -0.000462 -0.002912 -0.001723 +P 2.9296 5.8572 17.56102 -0.002912 -0.000462 -0.001723 +P 17.55774 17.55774 8.78044 0.001244 0.001244 -0.001709 +P 17.55774 8.78044 17.55774 0.001244 -0.001709 0.001244 +P 8.78044 17.55774 17.55774 -0.001709 0.001244 0.001244 +P 17.55875 17.55875 14.63149 0.000439 0.000439 -0.000456 +P 17.55875 14.63149 17.55875 0.000439 -0.000456 0.000439 +P 14.63149 17.55875 17.55875 -0.000456 0.000439 0.000439 +P 17.56066 17.56066 2.92703 -0.000489 -0.000489 -5.0e-5 +P 17.56066 2.92703 17.56066 -0.000489 -5.0e-5 -0.000489 +P 2.92703 17.56066 17.56066 -5.0e-5 -0.000489 -0.000489 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52374055 stress="-11.24681 -0.10098 -0.10098 -0.10098 -11.24681 -0.10098 -0.10098 -0.10098 -11.24681" pbc="T T T" +In 10.05951 10.05951 10.05951 -0.001787 -0.001787 -0.001787 +In 10.1169 7.4615 7.4615 -0.0096 0.003051 0.003051 +In 7.4615 10.1169 7.4615 0.003051 -0.0096 0.003051 +In 7.4615 7.4615 10.1169 0.003051 0.003051 -0.0096 +In 13.15862 10.24623 7.31332 0.011151 0.003256 -0.003441 +In 13.15862 7.31332 10.24623 0.011151 -0.003441 0.003256 +In 10.24623 13.15862 7.31332 0.003256 0.011151 -0.003441 +In 10.24623 7.31332 13.15862 0.003256 -0.003441 0.011151 +In 7.31332 13.15862 10.24623 -0.003441 0.011151 0.003256 +In 7.31332 10.24623 13.15862 -0.003441 0.003256 0.011151 +In 10.24521 10.24521 4.39643 0.002143 0.002143 -0.014019 +In 10.24521 4.39643 10.24521 0.002143 -0.014019 0.002143 +In 4.39643 10.24521 10.24521 -0.014019 0.002143 0.002143 +In 7.31719 7.31719 4.40235 -0.002454 -0.002454 -0.008392 +In 7.31719 4.40235 7.31719 -0.002454 -0.008392 -0.002454 +In 4.40235 7.31719 7.31719 -0.008392 -0.002454 -0.002454 +In 13.12468 13.12468 10.23622 0.009537 0.009537 0.000718 +In 13.12468 10.23622 13.12468 0.009537 0.000718 0.009537 +In 10.23622 13.12468 13.12468 0.000718 0.009537 0.009537 +In 13.13856 7.31671 4.41972 0.008744 -0.005524 -0.009609 +In 13.13856 4.41972 7.31671 0.008744 -0.009609 -0.005524 +In 7.31671 13.13856 4.41972 -0.005524 0.008744 -0.009609 +In 4.41972 13.13856 7.31671 -0.009609 0.008744 -0.005524 +In 7.31671 4.41972 13.13856 -0.005524 -0.009609 0.008744 +In 4.41972 7.31671 13.13856 -0.009609 -0.005524 0.008744 +In 10.24164 4.42536 4.42536 0.002527 -0.007641 -0.007641 +In 4.42536 10.24164 4.42536 -0.007641 0.002527 -0.007641 +In 4.42536 4.42536 10.24164 -0.007641 -0.007641 0.002527 +In 16.09209 10.23542 10.23542 0.004751 0.00382 0.00382 +In 10.23542 16.09209 10.23542 0.00382 0.004751 0.00382 +In 10.23542 10.23542 16.09209 0.00382 0.00382 0.004751 +In 16.09333 7.32112 7.32112 0.004404 -0.006757 -0.006757 +In 13.16994 13.16994 4.38788 -0.000672 -0.000672 0.000765 +In 13.16994 4.38788 13.16994 -0.000672 0.000765 -0.000672 +In 7.32112 16.09333 7.32112 -0.006757 0.004404 -0.006757 +In 7.32112 7.32112 16.09333 -0.006757 -0.006757 0.004404 +In 4.38788 13.16994 13.16994 0.000765 -0.000672 -0.000672 +In 10.23806 7.32097 1.46352 0.002734 -0.005068 -0.000146 +In 7.32097 10.23806 1.46352 -0.005068 0.002734 -0.000146 +In 10.23806 1.46352 7.32097 0.002734 -0.000146 -0.005068 +In 7.32097 1.46352 10.23806 -0.005068 -0.000146 0.002734 +In 1.46352 10.23806 7.32097 -0.000146 0.002734 -0.005068 +In 1.46352 7.32097 10.23806 -0.000146 -0.005068 0.002734 +In 4.39116 4.39116 4.39116 -0.000446 -0.000446 -0.000446 +In 16.09246 13.16711 7.31811 0.001652 -0.000571 -0.003118 +In 13.16711 16.09246 7.31811 -0.000571 0.001652 -0.003118 +In 16.09246 7.31811 13.16711 0.001652 -0.003118 -0.000571 +In 13.16711 7.31811 16.09246 -0.000571 -0.003118 0.001652 +In 7.31811 16.09246 13.16711 -0.003118 0.001652 -0.000571 +In 7.31811 13.16711 16.09246 -0.003118 -0.000571 0.001652 +In 16.09254 10.23982 4.39137 0.003812 0.001732 -0.000439 +In 16.09254 4.39137 10.23982 0.003812 -0.000439 0.001732 +In 10.23982 16.09254 4.39137 0.001732 0.003812 -0.000439 +In 10.23982 4.39137 16.09254 0.001732 -0.000439 0.003812 +In 4.39137 16.09254 10.23982 -0.000439 0.003812 0.001732 +In 4.39137 10.23982 16.09254 -0.000439 0.001732 0.003812 +In 13.16637 10.23949 1.464 1.6e-5 0.003253 -0.001191 +In 10.23949 13.16637 1.464 0.003253 1.6e-5 -0.001191 +In 13.16637 1.464 10.23949 1.6e-5 -0.001191 0.003253 +In 10.23949 1.464 13.16637 0.003253 -0.001191 1.6e-5 +In 1.464 13.16637 10.23949 -0.001191 1.6e-5 0.003253 +In 1.464 10.23949 13.16637 -0.001191 0.003253 1.6e-5 +In 7.31951 4.39319 1.46753 -0.003364 -0.000764 -0.002623 +In 7.31951 1.46753 4.39319 -0.003364 -0.002623 -0.000764 +In 4.39319 7.31951 1.46753 -0.000764 -0.003364 -0.002623 +In 4.39319 1.46753 7.31951 -0.000764 -0.002623 -0.003364 +In 1.46753 7.31951 4.39319 -0.002623 -0.003364 -0.000764 +In 1.46753 4.39319 7.31951 -0.002623 -0.000764 -0.003364 +In 16.08798 13.16218 13.16218 0.002152 0.001679 0.001679 +In 13.16218 16.08798 13.16218 0.001679 0.002152 0.001679 +In 13.16218 13.16218 16.08798 0.001679 0.001679 0.002152 +In 16.09408 4.39276 4.39276 0.00019 -0.000804 -0.000804 +In 4.39276 16.09408 4.39276 -0.000804 0.00019 -0.000804 +In 4.39276 4.39276 16.09408 -0.000804 -0.000804 0.00019 +In 13.1658 4.39187 1.46503 6.5e-5 -1.0e-6 0.000947 +In 13.1658 1.46503 4.39187 6.5e-5 0.000947 -1.0e-6 +In 4.39187 13.1658 1.46503 -1.0e-6 6.5e-5 0.000947 +In 1.46503 13.1658 4.39187 0.000947 6.5e-5 -1.0e-6 +In 4.39187 1.46503 13.1658 -1.0e-6 0.000947 6.5e-5 +In 1.46503 4.39187 13.1658 0.000947 -1.0e-6 6.5e-5 +In 16.08342 16.08342 10.23679 0.003157 0.003157 -0.000281 +In 16.08342 10.23679 16.08342 0.003157 -0.000281 0.003157 +In 10.23679 16.08342 16.08342 -0.000281 0.003157 0.003157 +In 16.08909 7.31994 1.47028 0.002026 -0.00057 -0.00245 +In 16.08909 1.47028 7.31994 0.002026 -0.00245 -0.00057 +In 7.31994 16.08909 1.47028 -0.00057 0.002026 -0.00245 +In 1.47028 16.08909 7.31994 -0.00245 0.002026 -0.00057 +In 7.31994 1.47028 16.08909 -0.00057 -0.00245 0.002026 +In 1.47028 7.31994 16.08909 -0.00245 -0.00057 0.002026 +In 10.23813 1.47013 1.47013 -0.000218 -0.001958 -0.001958 +In 1.47013 10.23813 1.47013 -0.001958 -0.000218 -0.001958 +In 1.47013 1.47013 10.23813 -0.001958 -0.001958 -0.000218 +In 16.09662 16.09662 4.39104 0.000734 0.000734 -0.001706 +In 16.09662 4.39104 16.09662 0.000734 -0.001706 0.000734 +In 16.09505 13.16529 1.45934 0.001971 0.00267 0.001092 +In 4.39104 16.09662 16.09662 -0.001706 0.000734 0.000734 +In 13.16529 16.09505 1.45934 0.00267 0.001971 0.001092 +In 16.09505 1.45934 13.16529 0.001971 0.001092 0.00267 +In 13.16529 1.45934 16.09505 0.00267 0.001092 0.001971 +In 1.45934 16.09505 13.16529 0.001092 0.001971 0.00267 +In 1.45934 13.16529 16.09505 0.001092 0.00267 0.001971 +In 4.39245 1.46293 1.46293 -0.001782 -0.001282 -0.001282 +In 1.46293 4.39245 1.46293 -0.001282 -0.001782 -0.001282 +In 1.46293 1.46293 4.39245 -0.001282 -0.001282 -0.001782 +In 16.09314 16.09314 16.09314 0.003641 0.003641 0.003641 +In 16.09535 1.46238 1.46238 0.001514 -0.00104 -0.00104 +In 1.46238 16.09535 1.46238 -0.00104 0.001514 -0.00104 +In 1.46238 1.46238 16.09535 -0.00104 -0.00104 0.001514 +P 11.63923 11.63923 8.78075 0.012974 0.012974 0.00561 +P 11.63923 8.78075 11.63923 0.012974 0.00561 0.012974 +P 8.78075 11.63923 11.63923 0.00561 0.012974 0.012974 +P 11.65942 8.77923 5.89803 0.009787 0.000831 -0.007063 +P 11.65942 5.89803 8.77923 0.009787 -0.007063 0.000831 +P 8.77923 11.65942 5.89803 0.000831 0.009787 -0.007063 +P 8.77923 5.89803 11.65942 0.000831 -0.007063 0.009787 +P 5.89803 11.65942 8.77923 -0.007063 0.009787 0.000831 +P 5.89803 8.77923 11.65942 -0.007063 0.000831 0.009787 +P 8.78541 5.91042 5.91042 -0.000863 -0.00934 -0.00934 +P 5.91042 8.78541 5.91042 -0.00934 -0.000863 -0.00934 +P 5.91042 5.91042 8.78541 -0.00934 -0.00934 -0.000863 +P 14.62219 8.77782 8.77782 -0.003003 0.001631 0.001631 +P 8.77782 14.62219 8.77782 0.001631 -0.003003 0.001631 +P 8.77782 8.77782 14.62219 0.001631 0.001631 -0.003003 +P 8.77982 8.77982 2.93271 -0.000166 -0.000166 0.002386 +P 8.77982 2.93271 8.77982 -0.000166 0.002386 -0.000166 +P 2.93271 8.77982 8.77982 0.002386 -0.000166 -0.000166 +P 14.6219 11.69562 11.69562 -0.003847 0.000979 0.000979 +P 11.69562 14.6219 11.69562 0.000979 -0.003847 0.000979 +P 11.69562 11.69562 14.6219 0.000979 0.000979 -0.003847 +P 14.62902 11.70454 5.85353 -0.000675 0.000976 0.00239 +P 11.70454 14.62902 5.85353 0.000976 -0.000675 0.00239 +P 14.62902 5.85353 11.70454 -0.000675 0.00239 0.000976 +P 11.70454 5.85353 14.62902 0.000976 0.00239 -0.000675 +P 5.85353 14.62902 11.70454 0.00239 -0.000675 0.000976 +P 5.85353 11.70454 14.62902 0.00239 0.000976 -0.000675 +P 14.62702 5.8583 5.8583 -0.000631 0.001977 0.001977 +P 11.70504 11.70504 2.92758 -0.001784 -0.001784 0.002968 +P 11.70504 2.92758 11.70504 -0.001784 0.002968 -0.001784 +P 5.8583 14.62702 5.8583 0.001977 -0.000631 0.001977 +P 5.8583 5.8583 14.62702 0.001977 0.001977 -0.000631 +P 2.92758 11.70504 11.70504 0.002968 -0.001784 -0.001784 +P 11.69983 5.85883 2.93135 -0.001484 -0.000455 0.000239 +P 11.69983 2.93135 5.85883 -0.001484 0.000239 -0.000455 +P 5.85883 11.69983 2.93135 -0.000455 -0.001484 0.000239 +P 2.93135 11.69983 5.85883 0.000239 -0.001484 -0.000455 +P 5.85883 2.93135 11.69983 -0.000455 0.000239 -0.001484 +P 2.93135 5.85883 11.69983 0.000239 -0.000455 -0.001484 +P 5.85701 5.85701 2.9328 -0.000174 -0.000174 -0.000655 +P 5.85701 2.9328 5.85701 -0.000174 -0.000655 -0.000174 +P 2.9328 5.85701 5.85701 -0.000655 -0.000174 -0.000174 +P 14.60672 14.60672 8.78327 -0.000187 -0.000187 0.002684 +P 14.60672 8.78327 14.60672 -0.000187 0.002684 -0.000187 +P 8.78327 14.60672 14.60672 0.002684 -0.000187 -0.000187 +P 14.61386 8.77561 2.94352 0.00112 -0.000628 0.000224 +P 14.61386 2.94352 8.77561 0.00112 0.000224 -0.000628 +P 8.77561 14.61386 2.94352 -0.000628 0.00112 0.000224 +P 8.77561 2.94352 14.61386 -0.000628 0.000224 0.00112 +P 2.94352 14.61386 8.77561 0.000224 0.00112 -0.000628 +P 2.94352 8.77561 14.61386 0.000224 -0.000628 0.00112 +P 8.7847 2.94693 2.94693 0.001497 5.0e-6 5.0e-6 +P 2.94693 8.7847 2.94693 5.0e-6 0.001497 5.0e-6 +P 2.94693 2.94693 8.7847 5.0e-6 5.0e-6 0.001497 +P 17.55878 11.70336 8.77908 -0.002977 0.001769 -0.000816 +P 17.55878 8.77908 11.70336 -0.002977 -0.000816 0.001769 +P 11.70336 17.55878 8.77908 0.001769 -0.002977 -0.000816 +P 8.77908 17.55878 11.70336 -0.000816 -0.002977 0.001769 +P 11.70336 8.77908 17.55878 0.001769 -0.000816 -0.002977 +P 8.77908 11.70336 17.55878 -0.000816 0.001769 -0.002977 +P 17.55963 8.77925 5.85472 -0.001552 0.000343 -0.001721 +P 17.55963 5.85472 8.77925 -0.001552 -0.001721 0.000343 +P 8.77925 17.55963 5.85472 0.000343 -0.001552 -0.001721 +P 5.85472 17.55963 8.77925 -0.001721 -0.001552 0.000343 +P 8.77925 5.85472 17.55963 0.000343 -0.001721 -0.001552 +P 5.85472 8.77925 17.55963 -0.001721 0.000343 -0.001552 +P 14.62863 14.62863 14.62863 -0.004196 -0.004196 -0.004196 +P 14.63324 14.63324 2.92352 -0.002029 -0.002029 0.002277 +P 14.63324 2.92352 14.63324 -0.002029 0.002277 -0.002029 +P 2.92352 14.63324 14.63324 0.002277 -0.002029 -0.002029 +P 14.63176 2.92742 2.92742 -0.003881 0.002098 0.002098 +P 2.92742 14.63176 2.92742 0.002098 -0.003881 0.002098 +P 2.92742 2.92742 14.63176 0.002098 0.002098 -0.003881 +P 2.92716 2.92716 2.92716 0.001052 0.001052 0.001052 +P 17.55634 14.62823 11.70176 -0.001339 -0.002792 -0.001926 +P 17.55634 11.70176 14.62823 -0.001339 -0.001926 -0.002792 +P 14.62823 17.55634 11.70176 -0.002792 -0.001339 -0.001926 +P 14.62823 11.70176 17.55634 -0.002792 -0.001926 -0.001339 +P 11.70176 17.55634 14.62823 -0.001926 -0.001339 -0.002792 +P 11.70176 14.62823 17.55634 -0.001926 -0.002792 -0.001339 +P 17.56065 14.63093 5.85586 -0.001525 -0.005534 0.001088 +P 14.63093 17.56065 5.85586 -0.005534 -0.001525 0.001088 +P 17.56065 5.85586 14.63093 -0.001525 0.001088 -0.005534 +P 14.63093 5.85586 17.56065 -0.005534 0.001088 -0.001525 +P 17.55961 11.70262 2.92711 -0.000502 -0.002089 0.003774 +P 5.85586 17.56065 14.63093 0.001088 -0.001525 -0.005534 +P 5.85586 14.63093 17.56065 0.001088 -0.005534 -0.001525 +P 11.70262 17.55961 2.92711 -0.002089 -0.000502 0.003774 +P 17.55961 2.92711 11.70262 -0.000502 0.003774 -0.002089 +P 11.70262 2.92711 17.55961 -0.002089 0.003774 -0.000502 +P 17.56074 5.85702 2.92911 0.00027 0.000691 0.004122 +P 2.92711 17.55961 11.70262 0.003774 -0.000502 -0.002089 +P 17.56074 2.92911 5.85702 0.00027 0.004122 0.000691 +P 2.92711 11.70262 17.55961 0.003774 -0.002089 -0.000502 +P 5.85702 17.56074 2.92911 0.000691 0.00027 0.004122 +P 2.92911 17.56074 5.85702 0.004122 0.00027 0.000691 +P 5.85702 2.92911 17.56074 0.000691 0.004122 0.00027 +P 2.92911 5.85702 17.56074 0.004122 0.000691 0.00027 +P 17.55798 17.55798 8.78001 0.000158 0.000158 0.00204 +P 17.55798 8.78001 17.55798 0.000158 0.00204 0.000158 +P 8.78001 17.55798 17.55798 0.00204 0.000158 0.000158 +P 17.55882 17.55882 14.63158 -0.000282 -0.000282 -0.001844 +P 17.55882 14.63158 17.55882 -0.000282 -0.001844 -0.000282 +P 14.63158 17.55882 17.55882 -0.001844 -0.000282 -0.000282 +P 17.56061 17.56061 2.92688 -0.000626 -0.000626 0.00091 +P 17.56061 2.92688 17.56061 -0.000626 0.00091 -0.000626 +P 2.92688 17.56061 17.56061 0.00091 -0.000626 -0.000626 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52415885 stress="-11.23064 -0.09748 -0.09748 -0.09748 -11.23064 -0.09748 -0.09748 -0.09748 -11.23064" pbc="T T T" +In 10.06084 10.06084 10.06084 -0.000897 -0.000897 -0.000897 +In 10.11753 7.46048 7.46048 -0.007275 0.003522 0.003522 +In 7.46048 10.11753 7.46048 0.003522 -0.007275 0.003522 +In 7.46048 7.46048 10.11753 0.003522 0.003522 -0.007275 +In 13.15917 10.24629 7.31331 0.007611 0.002301 -0.001991 +In 13.15917 7.31331 10.24629 0.007611 -0.001991 0.002301 +In 10.24629 13.15917 7.31331 0.002301 0.007611 -0.001991 +In 10.24629 7.31331 13.15917 0.002301 -0.001991 0.007611 +In 7.31331 13.15917 10.24629 -0.001991 0.007611 0.002301 +In 7.31331 10.24629 13.15917 -0.001991 0.002301 0.007611 +In 10.24519 10.24519 4.39585 0.001403 0.001403 -0.009776 +In 10.24519 4.39585 10.24519 0.001403 -0.009776 0.001403 +In 4.39585 10.24519 10.24519 -0.009776 0.001403 0.001403 +In 7.31705 7.31705 4.4019 -0.001385 -0.001385 -0.00637 +In 7.31705 4.4019 7.31705 -0.001385 -0.00637 -0.001385 +In 4.4019 7.31705 7.31705 -0.00637 -0.001385 -0.001385 +In 13.1253 13.1253 10.23639 0.009539 0.009539 0.000641 +In 13.1253 10.23639 13.1253 0.009539 0.000641 0.009539 +In 10.23639 13.1253 13.1253 0.000641 0.009539 0.009539 +In 13.1391 7.31635 4.4191 0.006476 -0.001998 -0.007026 +In 13.1391 4.4191 7.31635 0.006476 -0.007026 -0.001998 +In 7.31635 13.1391 4.4191 -0.001998 0.006476 -0.007026 +In 4.4191 13.1391 7.31635 -0.007026 0.006476 -0.001998 +In 7.31635 4.4191 13.1391 -0.001998 -0.007026 0.006476 +In 4.4191 7.31635 13.1391 -0.007026 -0.001998 0.006476 +In 10.24177 4.42494 4.42494 0.000491 -0.006793 -0.006793 +In 4.42494 10.24177 4.42494 -0.006793 0.000491 -0.006793 +In 4.42494 4.42494 10.24177 -0.006793 -0.006793 0.000491 +In 16.09232 10.23571 10.23571 0.00272 0.001936 0.001936 +In 10.23571 16.09232 10.23571 0.001936 0.00272 0.001936 +In 10.23571 10.23571 16.09232 0.001936 0.001936 0.00272 +In 16.09351 7.32074 7.32074 0.003015 -0.003408 -0.003408 +In 13.16985 13.16985 4.38798 -0.001145 -0.001145 0.001344 +In 13.16985 4.38798 13.16985 -0.001145 0.001344 -0.001145 +In 7.32074 16.09351 7.32074 -0.003408 0.003015 -0.003408 +In 7.32074 7.32074 16.09351 -0.003408 -0.003408 0.003015 +In 4.38798 13.16985 13.16985 0.001344 -0.001145 -0.001145 +In 10.23824 7.32065 1.46352 0.001167 -0.002368 -0.000842 +In 7.32065 10.23824 1.46352 -0.002368 0.001167 -0.000842 +In 10.23824 1.46352 7.32065 0.001167 -0.000842 -0.002368 +In 7.32065 1.46352 10.23824 -0.002368 -0.000842 0.001167 +In 1.46352 10.23824 7.32065 -0.000842 0.001167 -0.002368 +In 1.46352 7.32065 10.23824 -0.000842 -0.002368 0.001167 +In 4.39112 4.39112 4.39112 -0.000243 -0.000243 -0.000243 +In 16.09243 13.16702 7.31796 0.000751 6.6e-5 -0.001299 +In 13.16702 16.09243 7.31796 6.6e-5 0.000751 -0.001299 +In 16.09243 7.31796 13.16702 0.000751 -0.001299 6.6e-5 +In 13.16702 7.31796 16.09243 6.6e-5 -0.001299 0.000751 +In 7.31796 16.09243 13.16702 -0.001299 0.000751 6.6e-5 +In 7.31796 13.16702 16.09243 -0.001299 6.6e-5 0.000751 +In 16.09263 10.23994 4.39141 0.002328 0.000658 -0.000316 +In 16.09263 4.39141 10.23994 0.002328 -0.000316 0.000658 +In 10.23994 16.09263 4.39141 0.000658 0.002328 -0.000316 +In 10.23994 4.39141 16.09263 0.000658 -0.000316 0.002328 +In 4.39141 16.09263 10.23994 -0.000316 0.002328 0.000658 +In 4.39141 10.23994 16.09263 -0.000316 0.000658 0.002328 +In 13.1663 10.23965 1.464 0.000328 0.001548 -0.000658 +In 10.23965 13.1663 1.464 0.001548 0.000328 -0.000658 +In 13.1663 1.464 10.23965 0.000328 -0.000658 0.001548 +In 10.23965 1.464 13.1663 0.001548 -0.000658 0.000328 +In 1.464 13.1663 10.23965 -0.000658 0.000328 0.001548 +In 1.464 10.23965 13.1663 -0.000658 0.001548 0.000328 +In 7.31932 4.39313 1.46742 -0.00128 -0.000315 -0.001848 +In 7.31932 1.46742 4.39313 -0.00128 -0.001848 -0.000315 +In 4.39313 7.31932 1.46742 -0.000315 -0.00128 -0.001848 +In 4.39313 1.46742 7.31932 -0.000315 -0.001848 -0.00128 +In 1.46742 7.31932 4.39313 -0.001848 -0.00128 -0.000315 +In 1.46742 4.39313 7.31932 -0.001848 -0.000315 -0.00128 +In 16.08817 13.16227 13.16227 0.000494 0.000571 0.000571 +In 13.16227 16.08817 13.16227 0.000571 0.000494 0.000571 +In 13.16227 13.16227 16.08817 0.000571 0.000571 0.000494 +In 16.09404 4.39274 4.39274 -0.000922 0.000107 0.000107 +In 4.39274 16.09404 4.39274 0.000107 -0.000922 0.000107 +In 4.39274 4.39274 16.09404 0.000107 0.000107 -0.000922 +In 13.16574 4.39191 1.4651 -0.000426 0.000318 0.000736 +In 13.16574 1.4651 4.39191 -0.000426 0.000736 0.000318 +In 4.39191 13.16574 1.4651 0.000318 -0.000426 0.000736 +In 1.4651 13.16574 4.39191 0.000736 -0.000426 0.000318 +In 4.39191 1.4651 13.16574 0.000318 0.000736 -0.000426 +In 1.4651 4.39191 13.16574 0.000736 0.000318 -0.000426 +In 16.08364 16.08364 10.2368 0.002224 0.002224 -0.0004 +In 16.08364 10.2368 16.08364 0.002224 -0.0004 0.002224 +In 10.2368 16.08364 16.08364 -0.0004 0.002224 0.002224 +In 16.08921 7.31983 1.4701 0.000784 0.000221 -0.001428 +In 16.08921 1.4701 7.31983 0.000784 -0.001428 0.000221 +In 7.31983 16.08921 1.4701 0.000221 0.000784 -0.001428 +In 1.4701 16.08921 7.31983 -0.001428 0.000784 0.000221 +In 7.31983 1.4701 16.08921 0.000221 -0.001428 0.000784 +In 1.4701 7.31983 16.08921 -0.001428 0.000221 0.000784 +In 10.23816 1.47002 1.47002 -0.000331 -0.001034 -0.001034 +In 1.47002 10.23816 1.47002 -0.001034 -0.000331 -0.001034 +In 1.47002 1.47002 10.23816 -0.001034 -0.001034 -0.000331 +In 16.09666 16.09666 4.39097 -0.000294 -0.000294 -3.9e-5 +In 16.09666 4.39097 16.09666 -0.000294 -3.9e-5 -0.000294 +In 16.09517 13.16542 1.45943 0.000367 0.000624 0.001393 +In 4.39097 16.09666 16.09666 -3.9e-5 -0.000294 -0.000294 +In 13.16542 16.09517 1.45943 0.000624 0.000367 0.001393 +In 16.09517 1.45943 13.16542 0.000367 0.001393 0.000624 +In 13.16542 1.45943 16.09517 0.000624 0.001393 0.000367 +In 1.45943 16.09517 13.16542 0.001393 0.000367 0.000624 +In 1.45943 13.16542 16.09517 0.001393 0.000624 0.000367 +In 4.39236 1.46284 1.46284 -0.000501 -0.00038 -0.00038 +In 1.46284 4.39236 1.46284 -0.00038 -0.000501 -0.00038 +In 1.46284 1.46284 4.39236 -0.00038 -0.00038 -0.000501 +In 16.09333 16.09333 16.09333 0.000937 0.000937 0.000937 +In 16.0954 1.46234 1.46234 4.0e-6 -0.000131 -0.000131 +In 1.46234 16.0954 1.46234 -0.000131 4.0e-6 -0.000131 +In 1.46234 1.46234 16.0954 -0.000131 -0.000131 4.0e-6 +P 11.6404 11.6404 8.78063 0.008227 0.008227 0.005235 +P 11.6404 8.78063 11.6404 0.008227 0.005235 0.008227 +P 8.78063 11.6404 11.6404 0.005235 0.008227 0.008227 +P 11.66023 8.77959 5.8972 0.00628 -0.002061 -0.003542 +P 11.66023 5.8972 8.77959 0.00628 -0.003542 -0.002061 +P 8.77959 11.66023 5.8972 -0.002061 0.00628 -0.003542 +P 8.77959 5.8972 11.66023 -0.002061 -0.003542 0.00628 +P 5.8972 11.66023 8.77959 -0.003542 0.00628 -0.002061 +P 5.8972 8.77959 11.66023 -0.003542 -0.002061 0.00628 +P 8.78506 5.9096 5.9096 0.000192 -0.006856 -0.006856 +P 5.9096 8.78506 5.9096 -0.006856 0.000192 -0.006856 +P 5.9096 5.9096 8.78506 -0.006856 -0.006856 0.000192 +P 14.62238 8.77785 8.77785 0.000245 0.000964 0.000964 +P 8.77785 14.62238 8.77785 0.000964 0.000245 0.000964 +P 8.77785 8.77785 14.62238 0.000964 0.000964 0.000245 +P 8.77982 8.77982 2.93263 -0.001091 -0.001091 -0.000244 +P 8.77982 2.93263 8.77982 -0.001091 -0.000244 -0.001091 +P 2.93263 8.77982 8.77982 -0.000244 -0.001091 -0.001091 +P 14.62174 11.69571 11.69571 -0.000334 0.002086 0.002086 +P 11.69571 14.62174 11.69571 0.002086 -0.000334 0.002086 +P 11.69571 11.69571 14.62174 0.002086 0.002086 -0.000334 +P 14.629 11.70448 5.85364 0.001091 0.002363 -0.000391 +P 11.70448 14.629 5.85364 0.002363 0.001091 -0.000391 +P 14.629 5.85364 11.70448 0.001091 -0.000391 0.002363 +P 11.70448 5.85364 14.629 0.002363 -0.000391 0.001091 +P 5.85364 14.629 11.70448 -0.000391 0.001091 0.002363 +P 5.85364 11.70448 14.629 -0.000391 0.002363 0.001091 +P 14.62678 5.85839 5.85839 0.002378 -0.000805 -0.000805 +P 11.7049 11.7049 2.92772 0.000627 0.000627 0.000284 +P 11.7049 2.92772 11.7049 0.000627 0.000284 0.000627 +P 5.85839 14.62678 5.85839 -0.000805 0.002378 -0.000805 +P 5.85839 5.85839 14.62678 -0.000805 -0.000805 0.002378 +P 2.92772 11.7049 11.7049 0.000284 0.000627 0.000627 +P 11.69975 5.85882 2.93153 -0.000207 -0.002175 -0.001946 +P 11.69975 2.93153 5.85882 -0.000207 -0.001946 -0.002175 +P 5.85882 11.69975 2.93153 -0.002175 -0.000207 -0.001946 +P 2.93153 11.69975 5.85882 -0.001946 -0.000207 -0.002175 +P 5.85882 2.93153 11.69975 -0.002175 -0.001946 -0.000207 +P 2.93153 5.85882 11.69975 -0.001946 -0.002175 -0.000207 +P 5.85698 5.85698 2.93268 -0.001554 -0.001554 -0.00162 +P 5.85698 2.93268 5.85698 -0.001554 -0.00162 -0.001554 +P 2.93268 5.85698 5.85698 -0.00162 -0.001554 -0.001554 +P 14.60696 14.60696 8.78327 0.000995 0.000995 0.001386 +P 14.60696 8.78327 14.60696 0.000995 0.001386 0.000995 +P 8.78327 14.60696 14.60696 0.001386 0.000995 0.000995 +P 14.61401 8.77566 2.94345 0.00228 -0.000185 -0.001735 +P 14.61401 2.94345 8.77566 0.00228 -0.001735 -0.000185 +P 8.77566 14.61401 2.94345 -0.000185 0.00228 -0.001735 +P 8.77566 2.94345 14.61401 -0.000185 -0.001735 0.00228 +P 2.94345 14.61401 8.77566 -0.001735 0.00228 -0.000185 +P 2.94345 8.77566 14.61401 -0.001735 -0.000185 0.00228 +P 8.78461 2.94678 2.94678 0.001022 -0.000859 -0.000859 +P 2.94678 8.78461 2.94678 -0.000859 0.001022 -0.000859 +P 2.94678 2.94678 8.78461 -0.000859 -0.000859 0.001022 +P 17.55872 11.70347 8.77903 -0.001453 0.001281 -0.001022 +P 17.55872 8.77903 11.70347 -0.001453 -0.001022 0.001281 +P 11.70347 17.55872 8.77903 0.001281 -0.001453 -0.001022 +P 8.77903 17.55872 11.70347 -0.001022 -0.001453 0.001281 +P 11.70347 8.77903 17.55872 0.001281 -0.001022 -0.001453 +P 8.77903 11.70347 17.55872 -0.001022 0.001281 -0.001453 +P 17.55955 8.77926 5.85463 -0.000364 -9.1e-5 -0.001931 +P 17.55955 5.85463 8.77926 -0.000364 -0.001931 -9.1e-5 +P 8.77926 17.55955 5.85463 -9.1e-5 -0.000364 -0.001931 +P 5.85463 17.55955 8.77926 -0.001931 -0.000364 -9.1e-5 +P 8.77926 5.85463 17.55955 -9.1e-5 -0.001931 -0.000364 +P 5.85463 8.77926 17.55955 -0.001931 -9.1e-5 -0.000364 +P 14.6285 14.6285 14.6285 -0.001374 -0.001374 -0.001374 +P 14.63314 14.63314 2.92367 -0.001423 -0.001423 0.001469 +P 14.63314 2.92367 14.63314 -0.001423 0.001469 -0.001423 +P 2.92367 14.63314 14.63314 0.001469 -0.001423 -0.001423 +P 14.63159 2.9275 2.9275 -0.002133 0.000868 0.000868 +P 2.9275 14.63159 2.9275 0.000868 -0.002133 0.000868 +P 2.9275 2.9275 14.63159 0.000868 0.000868 -0.002133 +P 2.92715 2.92715 2.92715 0.000488 0.000488 0.000488 +P 17.55633 14.62818 11.70168 -0.000208 -0.00085 -0.000382 +P 17.55633 11.70168 14.62818 -0.000208 -0.000382 -0.00085 +P 14.62818 17.55633 11.70168 -0.00085 -0.000208 -0.000382 +P 14.62818 11.70168 17.55633 -0.00085 -0.000382 -0.000208 +P 11.70168 17.55633 14.62818 -0.000382 -0.000208 -0.00085 +P 11.70168 14.62818 17.55633 -0.000382 -0.00085 -0.000208 +P 17.56058 14.6307 5.8559 -0.000976 -0.003201 -0.000215 +P 14.6307 17.56058 5.8559 -0.003201 -0.000976 -0.000215 +P 17.56058 5.8559 14.6307 -0.000976 -0.000215 -0.003201 +P 14.6307 5.8559 17.56058 -0.003201 -0.000215 -0.000976 +P 17.55963 11.70252 2.92728 -1.4e-5 -0.000574 0.00191 +P 5.8559 17.56058 14.6307 -0.000215 -0.000976 -0.003201 +P 5.8559 14.6307 17.56058 -0.000215 -0.003201 -0.000976 +P 11.70252 17.55963 2.92728 -0.000574 -1.4e-5 0.00191 +P 17.55963 2.92728 11.70252 -1.4e-5 0.00191 -0.000574 +P 11.70252 2.92728 17.55963 -0.000574 0.00191 -1.4e-5 +P 17.56069 5.85702 2.92924 4.8e-5 -0.000618 0.0018 +P 2.92728 17.55963 11.70252 0.00191 -1.4e-5 -0.000574 +P 17.56069 2.92924 5.85702 4.8e-5 0.0018 -0.000618 +P 2.92728 11.70252 17.55963 0.00191 -0.000574 -1.4e-5 +P 5.85702 17.56069 2.92924 -0.000618 4.8e-5 0.0018 +P 2.92924 17.56069 5.85702 0.0018 4.8e-5 -0.000618 +P 5.85702 2.92924 17.56069 -0.000618 0.0018 4.8e-5 +P 2.92924 5.85702 17.56069 0.0018 -0.000618 4.8e-5 +P 17.55804 17.55804 8.78003 0.000103 0.000103 0.001253 +P 17.55804 8.78003 17.55804 0.000103 0.001253 0.000103 +P 8.78003 17.55804 17.55804 0.001253 0.000103 0.000103 +P 17.55882 17.55882 14.63149 0.000251 0.000251 -0.000508 +P 17.55882 14.63149 17.55882 0.000251 -0.000508 0.000251 +P 14.63149 17.55882 17.55882 -0.000508 0.000251 0.000251 +P 17.56057 17.56057 2.9269 -0.000427 -0.000427 0.000106 +P 17.56057 2.9269 17.56057 -0.000427 0.000106 -0.000427 +P 2.9269 17.56057 17.56057 0.000106 -0.000427 -0.000427 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52444302 stress="-11.20447 -0.09137 -0.09137 -0.09137 -11.20447 -0.09137 -0.09137 -0.09137 -11.20447" pbc="T T T" +In 10.06294 10.06294 10.06294 0.001581 0.001581 0.001581 +In 10.11852 7.45887 7.45887 -0.002778 0.003047 0.003047 +In 7.45887 10.11852 7.45887 0.003047 -0.002778 0.003047 +In 7.45887 7.45887 10.11852 0.003047 0.003047 -0.002778 +In 13.16003 10.24639 7.31328 0.00221 0.000679 0.000615 +In 13.16003 7.31328 10.24639 0.00221 0.000615 0.000679 +In 10.24639 13.16003 7.31328 0.000679 0.00221 0.000615 +In 10.24639 7.31328 13.16003 0.000679 0.000615 0.00221 +In 7.31328 13.16003 10.24639 0.000615 0.00221 0.000679 +In 7.31328 10.24639 13.16003 0.000615 0.000679 0.00221 +In 10.24517 10.24517 4.39493 8.7e-5 8.7e-5 -0.0032 +In 10.24517 4.39493 10.24517 8.7e-5 -0.0032 8.7e-5 +In 4.39493 10.24517 10.24517 -0.0032 8.7e-5 8.7e-5 +In 7.31683 7.31683 4.40117 0.0002 0.0002 -0.003582 +In 7.31683 4.40117 7.31683 0.0002 -0.003582 0.0002 +In 4.40117 7.31683 7.31683 -0.003582 0.0002 0.0002 +In 13.12628 13.12628 10.23665 0.008425 0.008425 0.00023 +In 13.12628 10.23665 13.12628 0.008425 0.00023 0.008425 +In 10.23665 13.12628 13.12628 0.00023 0.008425 0.008425 +In 13.13996 7.31578 4.41813 0.003495 0.003277 -0.003566 +In 13.13996 4.41813 7.31578 0.003495 -0.003566 0.003277 +In 7.31578 13.13996 4.41813 0.003277 0.003495 -0.003566 +In 4.41813 13.13996 7.31578 -0.003566 0.003495 0.003277 +In 7.31578 4.41813 13.13996 0.003277 -0.003566 0.003495 +In 4.41813 7.31578 13.13996 -0.003566 0.003277 0.003495 +In 10.24197 4.42428 4.42428 -0.00248 -0.006144 -0.006144 +In 4.42428 10.24197 4.42428 -0.006144 -0.00248 -0.006144 +In 4.42428 4.42428 10.24197 -0.006144 -0.006144 -0.00248 +In 16.09268 10.23618 10.23618 -0.000367 -0.000609 -0.000609 +In 10.23618 16.09268 10.23618 -0.000609 -0.000367 -0.000609 +In 10.23618 10.23618 16.09268 -0.000609 -0.000609 -0.000367 +In 16.09379 7.32013 7.32013 0.000703 0.00206 0.00206 +In 13.16972 13.16972 4.38814 -0.001728 -0.001728 0.002094 +In 13.16972 4.38814 13.16972 -0.001728 0.002094 -0.001728 +In 7.32013 16.09379 7.32013 0.00206 0.000703 0.00206 +In 7.32013 7.32013 16.09379 0.00206 0.00206 0.000703 +In 4.38814 13.16972 13.16972 0.002094 -0.001728 -0.001728 +In 10.23852 7.32014 1.46353 -0.001192 0.001766 -0.001983 +In 7.32014 10.23852 1.46353 0.001766 -0.001192 -0.001983 +In 10.23852 1.46353 7.32014 -0.001192 -0.001983 0.001766 +In 7.32014 1.46353 10.23852 0.001766 -0.001983 -0.001192 +In 1.46353 10.23852 7.32014 -0.001983 -0.001192 0.001766 +In 1.46353 7.32014 10.23852 -0.001983 0.001766 -0.001192 +In 4.39107 4.39107 4.39107 0.000333 0.000333 0.000333 +In 16.09238 13.16688 7.31773 -0.000607 0.001116 0.001638 +In 13.16688 16.09238 7.31773 0.001116 -0.000607 0.001638 +In 16.09238 7.31773 13.16688 -0.000607 0.001638 0.001116 +In 13.16688 7.31773 16.09238 0.001116 0.001638 -0.000607 +In 7.31773 16.09238 13.16688 0.001638 -0.000607 0.001116 +In 7.31773 13.16688 16.09238 0.001638 0.001116 -0.000607 +In 16.09275 10.24014 4.39146 -5.6e-5 -0.000851 1.0e-6 +In 16.09275 4.39146 10.24014 -5.6e-5 1.0e-6 -0.000851 +In 10.24014 16.09275 4.39146 -0.000851 -5.6e-5 1.0e-6 +In 10.24014 4.39146 16.09275 -0.000851 1.0e-6 -5.6e-5 +In 4.39146 16.09275 10.24014 1.0e-6 -5.6e-5 -0.000851 +In 4.39146 10.24014 16.09275 1.0e-6 -0.000851 -5.6e-5 +In 13.1662 10.23989 1.46399 0.000781 -0.000919 0.000194 +In 10.23989 13.1662 1.46399 -0.000919 0.000781 0.000194 +In 13.1662 1.46399 10.23989 0.000781 0.000194 -0.000919 +In 10.23989 1.46399 13.1662 -0.000919 0.000194 0.000781 +In 1.46399 13.1662 10.23989 0.000194 0.000781 -0.000919 +In 1.46399 10.23989 13.1662 0.000194 -0.000919 0.000781 +In 7.31902 4.39303 1.46725 0.001695 0.00028 -0.000724 +In 7.31902 1.46725 4.39303 0.001695 -0.000724 0.00028 +In 4.39303 7.31902 1.46725 0.00028 0.001695 -0.000724 +In 4.39303 1.46725 7.31902 0.00028 -0.000724 0.001695 +In 1.46725 7.31902 4.39303 -0.000724 0.001695 0.00028 +In 1.46725 4.39303 7.31902 -0.000724 0.00028 0.001695 +In 16.08846 13.16242 13.16242 -0.001992 -0.001107 -0.001107 +In 13.16242 16.08846 13.16242 -0.001107 -0.001992 -0.001107 +In 13.16242 13.16242 16.08846 -0.001107 -0.001107 -0.001992 +In 16.09397 4.3927 4.3927 -0.0026 0.001687 0.001687 +In 4.3927 16.09397 4.3927 0.001687 -0.0026 0.001687 +In 4.3927 4.3927 16.09397 0.001687 0.001687 -0.0026 +In 13.16566 4.39198 1.46521 -0.001313 0.00094 0.000462 +In 13.16566 1.46521 4.39198 -0.001313 0.000462 0.00094 +In 4.39198 13.16566 1.46521 0.00094 -0.001313 0.000462 +In 1.46521 13.16566 4.39198 0.000462 -0.001313 0.00094 +In 4.39198 1.46521 13.16566 0.00094 0.000462 -0.001313 +In 1.46521 4.39198 13.16566 0.000462 0.00094 -0.001313 +In 16.084 16.084 10.23681 0.000743 0.000743 -0.000762 +In 16.084 10.23681 16.084 0.000743 -0.000762 0.000743 +In 10.23681 16.084 16.084 -0.000762 0.000743 0.000743 +In 16.0894 7.31965 1.46982 -0.001019 0.001423 -0.000106 +In 16.0894 1.46982 7.31965 -0.001019 -0.000106 0.001423 +In 7.31965 16.0894 1.46982 0.001423 -0.001019 -0.000106 +In 1.46982 16.0894 7.31965 -0.000106 -0.001019 0.001423 +In 7.31965 1.46982 16.0894 0.001423 -0.000106 -0.001019 +In 1.46982 7.31965 16.0894 -0.000106 0.001423 -0.001019 +In 10.23821 1.46986 1.46986 -0.000712 0.000291 0.000291 +In 1.46986 10.23821 1.46986 0.000291 -0.000712 0.000291 +In 1.46986 1.46986 10.23821 0.000291 0.000291 -0.000712 +In 16.09671 16.09671 4.39085 -0.00193 -0.00193 0.00266 +In 16.09671 4.39085 16.09671 -0.00193 0.00266 -0.00193 +In 16.09536 13.16562 1.45956 -0.00216 -0.002632 0.001897 +In 4.39085 16.09671 16.09671 0.00266 -0.00193 -0.00193 +In 13.16562 16.09536 1.45956 -0.002632 -0.00216 0.001897 +In 16.09536 1.45956 13.16562 -0.00216 0.001897 -0.002632 +In 13.16562 1.45956 16.09536 -0.002632 0.001897 -0.00216 +In 1.45956 16.09536 13.16562 0.001897 -0.00216 -0.002632 +In 1.45956 13.16562 16.09536 0.001897 -0.002632 -0.00216 +In 4.39222 1.4627 1.4627 0.00162 0.001155 0.001155 +In 1.4627 4.39222 1.4627 0.001155 0.00162 0.001155 +In 1.4627 1.4627 4.39222 0.001155 0.001155 0.00162 +In 16.09364 16.09364 16.09364 -0.003251 -0.003251 -0.003251 +In 16.09548 1.46228 1.46228 -0.002307 0.0013 0.0013 +In 1.46228 16.09548 1.46228 0.0013 -0.002307 0.0013 +In 1.46228 1.46228 16.09548 0.0013 0.0013 -0.002307 +P 11.64226 11.64226 8.78045 0.000703 0.000703 0.004647 +P 11.64226 8.78045 11.64226 0.000703 0.004647 0.000703 +P 8.78045 11.64226 11.64226 0.004647 0.000703 0.000703 +P 11.66152 8.78017 5.89588 0.000771 -0.006551 0.002111 +P 11.66152 5.89588 8.78017 0.000771 0.002111 -0.006551 +P 8.78017 11.66152 5.89588 -0.006551 0.000771 0.002111 +P 8.78017 5.89588 11.66152 -0.006551 0.002111 0.000771 +P 5.89588 11.66152 8.78017 0.002111 0.000771 -0.006551 +P 5.89588 8.78017 11.66152 0.002111 -0.006551 0.000771 +P 8.78452 5.90829 5.90829 0.001832 -0.00285 -0.00285 +P 5.90829 8.78452 5.90829 -0.00285 0.001832 -0.00285 +P 5.90829 5.90829 8.78452 -0.00285 -0.00285 0.001832 +P 14.62268 8.7779 8.7779 0.005347 -5.2e-5 -5.2e-5 +P 8.7779 14.62268 8.7779 -5.2e-5 0.005347 -5.2e-5 +P 8.7779 8.7779 14.62268 -5.2e-5 -5.2e-5 0.005347 +P 8.77981 8.77981 2.93249 -0.002534 -0.002534 -0.004327 +P 8.77981 2.93249 8.77981 -0.002534 -0.004327 -0.002534 +P 2.93249 8.77981 8.77981 -0.004327 -0.002534 -0.002534 +P 14.62149 11.69584 11.69584 0.005194 0.003843 0.003843 +P 11.69584 14.62149 11.69584 0.003843 0.005194 0.003843 +P 11.69584 11.69584 14.62149 0.003843 0.003843 0.005194 +P 14.62897 11.70439 5.85383 0.003892 0.004624 -0.004742 +P 11.70439 14.62897 5.85383 0.004624 0.003892 -0.004742 +P 14.62897 5.85383 11.70439 0.003892 -0.004742 0.004624 +P 11.70439 5.85383 14.62897 0.004624 -0.004742 0.003892 +P 5.85383 14.62897 11.70439 -0.004742 0.003892 0.004624 +P 5.85383 11.70439 14.62897 -0.004742 0.004624 0.003892 +P 14.62641 5.85853 5.85853 0.007226 -0.005143 -0.005143 +P 11.70468 11.70468 2.92793 0.004483 0.004483 -0.003892 +P 11.70468 2.92793 11.70468 0.004483 -0.003892 0.004483 +P 5.85853 14.62641 5.85853 -0.005143 0.007226 -0.005143 +P 5.85853 5.85853 14.62641 -0.005143 -0.005143 0.007226 +P 2.92793 11.70468 11.70468 -0.003892 0.004483 0.004483 +P 11.69963 5.85881 2.9318 0.001819 -0.00487 -0.00541 +P 11.69963 2.9318 5.85881 0.001819 -0.00541 -0.00487 +P 5.85881 11.69963 2.9318 -0.00487 0.001819 -0.00541 +P 2.9318 11.69963 5.85881 -0.00541 0.001819 -0.00487 +P 5.85881 2.9318 11.69963 -0.00487 -0.00541 0.001819 +P 2.9318 5.85881 11.69963 -0.00541 -0.00487 0.001819 +P 5.85693 5.85693 2.9325 -0.003701 -0.003701 -0.003094 +P 5.85693 2.9325 5.85693 -0.003701 -0.003094 -0.003701 +P 2.9325 5.85693 5.85693 -0.003094 -0.003701 -0.003701 +P 14.60734 14.60734 8.78326 0.002853 0.002853 -0.000611 +P 14.60734 8.78326 14.60734 0.002853 -0.000611 0.002853 +P 8.78326 14.60734 14.60734 -0.000611 0.002853 0.002853 +P 14.61425 8.77573 2.94335 0.004124 0.000529 -0.004776 +P 14.61425 2.94335 8.77573 0.004124 -0.004776 0.000529 +P 8.77573 14.61425 2.94335 0.000529 0.004124 -0.004776 +P 8.77573 2.94335 14.61425 0.000529 -0.004776 0.004124 +P 2.94335 14.61425 8.77573 -0.004776 0.004124 0.000529 +P 2.94335 8.77573 14.61425 -0.004776 0.000529 0.004124 +P 8.78446 2.94656 2.94656 0.000346 -0.002147 -0.002147 +P 2.94656 8.78446 2.94656 -0.002147 0.000346 -0.002147 +P 2.94656 2.94656 8.78446 -0.002147 -0.002147 0.000346 +P 17.55862 11.70364 8.77895 0.000942 0.000542 -0.001322 +P 17.55862 8.77895 11.70364 0.000942 -0.001322 0.000542 +P 11.70364 17.55862 8.77895 0.000542 0.000942 -0.001322 +P 8.77895 17.55862 11.70364 -0.001322 0.000942 0.000542 +P 11.70364 8.77895 17.55862 0.000542 -0.001322 0.000942 +P 8.77895 11.70364 17.55862 -0.001322 0.000542 0.000942 +P 17.55944 8.77926 5.85447 0.00154 -0.000756 -0.002225 +P 17.55944 5.85447 8.77926 0.00154 -0.002225 -0.000756 +P 8.77926 17.55944 5.85447 -0.000756 0.00154 -0.002225 +P 5.85447 17.55944 8.77926 -0.002225 0.00154 -0.000756 +P 8.77926 5.85447 17.55944 -0.000756 -0.002225 0.00154 +P 5.85447 8.77926 17.55944 -0.002225 -0.000756 0.00154 +P 14.6283 14.6283 14.6283 0.003063 0.003063 0.003063 +P 14.63299 14.63299 2.92391 -0.00047 -0.00047 0.000224 +P 14.63299 2.92391 14.63299 -0.00047 0.000224 -0.00047 +P 2.92391 14.63299 14.63299 0.000224 -0.00047 -0.00047 +P 14.63131 2.92763 2.92763 0.000626 -0.001023 -0.001023 +P 2.92763 14.63131 2.92763 -0.001023 0.000626 -0.001023 +P 2.92763 2.92763 14.63131 -0.001023 -0.001023 0.000626 +P 2.92714 2.92714 2.92714 -0.000343 -0.000343 -0.000343 +P 17.55633 14.6281 11.70156 0.001573 0.002201 0.002057 +P 17.55633 11.70156 14.6281 0.001573 0.002057 0.002201 +P 14.6281 17.55633 11.70156 0.002201 0.001573 0.002057 +P 14.6281 11.70156 17.55633 0.002201 0.002057 0.001573 +P 11.70156 17.55633 14.6281 0.002057 0.001573 0.002201 +P 11.70156 14.6281 17.55633 0.002057 0.002201 0.001573 +P 17.56049 14.63033 5.85596 -0.000105 0.000454 -0.002224 +P 14.63033 17.56049 5.85596 0.000454 -0.000105 -0.002224 +P 17.56049 5.85596 14.63033 -0.000105 -0.002224 0.000454 +P 14.63033 5.85596 17.56049 0.000454 -0.002224 -0.000105 +P 17.55966 11.70236 2.92754 0.000758 0.001828 -0.00097 +P 5.85596 17.56049 14.63033 -0.002224 -0.000105 0.000454 +P 5.85596 14.63033 17.56049 -0.002224 0.000454 -0.000105 +P 11.70236 17.55966 2.92754 0.001828 0.000758 -0.00097 +P 17.55966 2.92754 11.70236 0.000758 -0.00097 0.001828 +P 11.70236 2.92754 17.55966 0.001828 -0.00097 0.000758 +P 17.56062 5.85702 2.92943 -0.00024 -0.002642 -0.001774 +P 2.92754 17.55966 11.70236 -0.00097 0.000758 0.001828 +P 17.56062 2.92943 5.85702 -0.00024 -0.001774 -0.002642 +P 2.92754 11.70236 17.55966 -0.00097 0.001828 0.000758 +P 5.85702 17.56062 2.92943 -0.002642 -0.00024 -0.001774 +P 2.92943 17.56062 5.85702 -0.001774 -0.00024 -0.002642 +P 5.85702 2.92943 17.56062 -0.002642 -0.001774 -0.00024 +P 2.92943 5.85702 17.56062 -0.001774 -0.002642 -0.00024 +P 17.55814 17.55814 8.78007 4.5e-5 4.5e-5 6.6e-5 +P 17.55814 8.78007 17.55814 4.5e-5 6.6e-5 4.5e-5 +P 8.78007 17.55814 17.55814 6.6e-5 4.5e-5 4.5e-5 +P 17.55882 17.55882 14.63136 0.001122 0.001122 0.001618 +P 17.55882 14.63136 17.55882 0.001122 0.001618 0.001122 +P 14.63136 17.55882 17.55882 0.001618 0.001122 0.001122 +P 17.56049 17.56049 2.92693 -9.2e-5 -9.2e-5 -0.001128 +P 17.56049 2.92693 17.56049 -9.2e-5 -0.001128 -9.2e-5 +P 2.92693 17.56049 17.56049 -0.001128 -9.2e-5 -9.2e-5 +215 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52464268 stress="-11.20091 -0.09223 -0.09223 -0.09223 -11.20091 -0.09223 -0.09223 -0.09223 -11.20091" pbc="T T T" +In 10.06372 10.06372 10.06372 0.003031 0.003031 0.003031 +In 10.11863 7.45858 7.45858 -0.002966 0.000907 0.000907 +In 7.45858 10.11863 7.45858 0.000907 -0.002966 0.000907 +In 7.45858 7.45858 10.11863 0.000907 0.000907 -0.002966 +In 13.16047 10.24647 7.31332 0.000381 0.001203 -0.000139 +In 13.16047 7.31332 10.24647 0.000381 -0.000139 0.001203 +In 10.24647 13.16047 7.31332 0.001203 0.000381 -0.000139 +In 10.24647 7.31332 13.16047 0.001203 -0.000139 0.000381 +In 7.31332 13.16047 10.24647 -0.000139 0.000381 0.001203 +In 7.31332 10.24647 13.16047 -0.000139 0.001203 0.000381 +In 10.24517 10.24517 4.3944 0.00024 0.00024 0.000599 +In 10.24517 4.3944 10.24517 0.00024 0.000599 0.00024 +In 4.3944 10.24517 10.24517 0.000599 0.00024 0.00024 +In 7.31677 7.31677 4.40068 -0.001558 -0.001558 -0.001464 +In 7.31677 4.40068 7.31677 -0.001558 -0.001464 -0.001558 +In 4.40068 7.31677 7.31677 -0.001464 -0.001558 -0.001558 +In 13.12721 13.12721 10.23675 0.004851 0.004851 0.001681 +In 13.12721 10.23675 13.12721 0.004851 0.001681 0.004851 +In 10.23675 13.12721 13.12721 0.001681 0.004851 0.004851 +In 13.14049 7.31584 4.41755 0.002326 0.000604 -0.00261 +In 13.14049 4.41755 7.31584 0.002326 -0.00261 0.000604 +In 7.31584 13.14049 4.41755 0.000604 0.002326 -0.00261 +In 4.41755 13.14049 7.31584 -0.00261 0.002326 0.000604 +In 7.31584 4.41755 13.14049 0.000604 -0.00261 0.002326 +In 4.41755 7.31584 13.14049 -0.00261 0.000604 0.002326 +In 10.24186 4.42361 4.42361 -0.00061 -0.003719 -0.003719 +In 4.42361 10.24186 4.42361 -0.003719 -0.00061 -0.003719 +In 4.42361 4.42361 10.24186 -0.003719 -0.003719 -0.00061 +In 16.09277 10.23628 10.23628 0.000861 0.00029 0.00029 +In 10.23628 16.09277 10.23628 0.00029 0.000861 0.00029 +In 10.23628 10.23628 16.09277 0.00029 0.00029 0.000861 +In 16.09393 7.32009 7.32009 0.001229 0.00099 0.00099 +In 13.16955 13.16955 4.38834 0.000379 0.000379 -0.000265 +In 13.16955 4.38834 13.16955 0.000379 -0.000265 0.000379 +In 7.32009 16.09393 7.32009 0.00099 0.001229 0.00099 +In 7.32009 7.32009 16.09393 0.00099 0.00099 0.001229 +In 4.38834 13.16955 13.16955 -0.000265 0.000379 0.000379 +In 10.23852 7.32011 1.46338 -0.0008 0.00049 -0.001813 +In 7.32011 10.23852 1.46338 0.00049 -0.0008 -0.001813 +In 10.23852 1.46338 7.32011 -0.0008 -0.001813 0.00049 +In 7.32011 1.46338 10.23852 0.00049 -0.001813 -0.0008 +In 1.46338 10.23852 7.32011 -0.001813 -0.0008 0.00049 +In 1.46338 7.32011 10.23852 -0.001813 0.00049 -0.0008 +In 4.39107 4.39107 4.39107 -0.001029 -0.001029 -0.001029 +In 16.09232 13.16692 7.31777 0.000974 0.001899 0.000692 +In 13.16692 16.09232 7.31777 0.001899 0.000974 0.000692 +In 16.09232 7.31777 13.16692 0.000974 0.000692 0.001899 +In 13.16692 7.31777 16.09232 0.001899 0.000692 0.000974 +In 7.31777 16.09232 13.16692 0.000692 0.000974 0.001899 +In 7.31777 13.16692 16.09232 0.000692 0.001899 0.000974 +In 16.09279 10.24014 4.39148 0.0012 -0.00036 -0.001336 +In 16.09279 4.39148 10.24014 0.0012 -0.001336 -0.00036 +In 10.24014 16.09279 4.39148 -0.00036 0.0012 -0.001336 +In 10.24014 4.39148 16.09279 -0.00036 -0.001336 0.0012 +In 4.39148 16.09279 10.24014 -0.001336 0.0012 -0.00036 +In 4.39148 10.24014 16.09279 -0.001336 -0.00036 0.0012 +In 13.16622 10.2399 1.464 0.001733 -0.000604 -0.001215 +In 10.2399 13.16622 1.464 -0.000604 0.001733 -0.001215 +In 13.16622 1.464 10.2399 0.001733 -0.001215 -0.000604 +In 10.2399 1.464 13.16622 -0.000604 -0.001215 0.001733 +In 1.464 13.16622 10.2399 -0.001215 0.001733 -0.000604 +In 1.464 10.2399 13.16622 -0.001215 -0.000604 0.001733 +In 7.31905 4.39302 1.46714 -7.0e-6 -0.001649 -0.00087 +In 7.31905 1.46714 4.39302 -7.0e-6 -0.00087 -0.001649 +In 4.39302 7.31905 1.46714 -0.001649 -7.0e-6 -0.00087 +In 4.39302 1.46714 7.31905 -0.001649 -0.00087 -7.0e-6 +In 1.46714 7.31905 4.39302 -0.00087 -7.0e-6 -0.001649 +In 1.46714 4.39302 7.31905 -0.00087 -0.001649 -7.0e-6 +In 16.08841 13.16238 13.16238 0.000654 0.001224 0.001224 +In 13.16238 16.08841 13.16238 0.001224 0.000654 0.001224 +In 13.16238 13.16238 16.08841 0.001224 0.001224 0.000654 +In 16.09375 4.39282 4.39282 0.000181 -0.00133 -0.00133 +In 4.39282 16.09375 4.39282 -0.00133 0.000181 -0.00133 +In 4.39282 4.39282 16.09375 -0.00133 -0.00133 0.000181 +In 13.16553 4.39206 1.46528 0.000478 -0.001072 -0.000771 +In 13.16553 1.46528 4.39206 0.000478 -0.000771 -0.001072 +In 4.39206 13.16553 1.46528 -0.001072 0.000478 -0.000771 +In 1.46528 13.16553 4.39206 -0.000771 0.000478 -0.001072 +In 4.39206 1.46528 13.16553 -0.001072 -0.000771 0.000478 +In 1.46528 4.39206 13.16553 -0.000771 -0.001072 0.000478 +In 16.08417 16.08417 10.23676 0.001339 0.001339 0.00125 +In 16.08417 10.23676 16.08417 0.001339 0.00125 0.001339 +In 10.23676 16.08417 16.08417 0.00125 0.001339 0.001339 +In 16.08938 7.31969 1.46972 0.000432 -0.001048 -0.001294 +In 16.08938 1.46972 7.31969 0.000432 -0.001294 -0.001048 +In 7.31969 16.08938 1.46972 -0.001048 0.000432 -0.001294 +In 1.46972 16.08938 7.31969 -0.001294 0.000432 -0.001048 +In 7.31969 1.46972 16.08938 -0.001048 -0.001294 0.000432 +In 1.46972 7.31969 16.08938 -0.001294 -0.001048 0.000432 +In 10.23818 1.46983 1.46983 0.000735 -0.00025 -0.00025 +In 1.46983 10.23818 1.46983 -0.00025 0.000735 -0.00025 +In 1.46983 1.46983 10.23818 -0.00025 -0.00025 0.000735 +In 16.09659 16.09659 4.39101 -0.000945 -0.000945 0.000539 +In 16.09659 4.39101 16.09659 -0.000945 0.000539 -0.000945 +In 16.09526 13.16549 1.45974 -0.000543 -0.000395 0.001114 +In 4.39101 16.09659 16.09659 0.000539 -0.000945 -0.000945 +In 13.16549 16.09526 1.45974 -0.000395 -0.000543 0.001114 +In 16.09526 1.45974 13.16549 -0.000543 0.001114 -0.000395 +In 13.16549 1.45974 16.09526 -0.000395 0.001114 -0.000543 +In 1.45974 16.09526 13.16549 0.001114 -0.000543 -0.000395 +In 1.45974 13.16549 16.09526 0.001114 -0.000395 -0.000543 +In 4.3923 1.46274 1.46274 -0.000449 0.000197 0.000197 +In 1.46274 4.3923 1.46274 0.000197 -0.000449 0.000197 +In 1.46274 1.46274 4.3923 0.000197 0.000197 -0.000449 +In 16.09349 16.09349 16.09349 -0.000723 -0.000723 -0.000723 +In 16.09534 1.46236 1.46236 -0.000803 0.000801 0.000801 +In 1.46236 16.09534 1.46236 0.000801 -0.000803 0.000801 +In 1.46236 1.46236 16.09534 0.000801 0.000801 -0.000803 +P 11.6429 11.6429 8.78073 0.00062 0.00062 0.002863 +P 11.6429 8.78073 11.6429 0.00062 0.002863 0.00062 +P 8.78073 11.6429 11.6429 0.002863 0.00062 0.00062 +P 11.66198 8.77987 5.89562 -0.00099 -0.002923 0.001833 +P 11.66198 5.89562 8.77987 -0.00099 0.001833 -0.002923 +P 8.77987 11.66198 5.89562 -0.002923 -0.00099 0.001833 +P 8.77987 5.89562 11.66198 -0.002923 0.001833 -0.00099 +P 5.89562 11.66198 8.77987 0.001833 -0.00099 -0.002923 +P 5.89562 8.77987 11.66198 0.001833 -0.002923 -0.00099 +P 8.78448 5.90766 5.90766 0.001417 -0.000853 -0.000853 +P 5.90766 8.78448 5.90766 -0.000853 0.001417 -0.000853 +P 5.90766 5.90766 8.78448 -0.000853 -0.000853 0.001417 +P 14.62317 8.77791 8.77791 0.00346 8.6e-5 8.6e-5 +P 8.77791 14.62317 8.77791 8.6e-5 0.00346 8.6e-5 +P 8.77791 8.77791 14.62317 8.6e-5 8.6e-5 0.00346 +P 8.77962 8.77962 2.93213 -0.00088 -0.00088 -0.003574 +P 8.77962 2.93213 8.77962 -0.00088 -0.003574 -0.00088 +P 2.93213 8.77962 8.77962 -0.003574 -0.00088 -0.00088 +P 14.6218 11.69616 11.69616 0.003446 0.001341 0.001341 +P 11.69616 14.6218 11.69616 0.001341 0.003446 0.001341 +P 11.69616 11.69616 14.6218 0.001341 0.001341 0.003446 +P 14.62924 11.7047 5.85353 0.00236 0.001748 -0.002044 +P 11.7047 14.62924 5.85353 0.001748 0.00236 -0.002044 +P 14.62924 5.85353 11.7047 0.00236 -0.002044 0.001748 +P 11.7047 5.85353 14.62924 0.001748 -0.002044 0.00236 +P 5.85353 14.62924 11.7047 -0.002044 0.00236 0.001748 +P 5.85353 11.7047 14.62924 -0.002044 0.001748 0.00236 +P 14.62683 5.8582 5.8582 0.002879 -0.001343 -0.001343 +P 11.70494 11.70494 2.92771 0.002199 0.002199 -0.002952 +P 11.70494 2.92771 11.70494 0.002199 -0.002952 0.002199 +P 5.8582 14.62683 5.8582 -0.001343 0.002879 -0.001343 +P 5.8582 5.8582 14.62683 -0.001343 -0.001343 0.002879 +P 2.92771 11.70494 11.70494 -0.002952 0.002199 0.002199 +P 11.69973 5.85845 2.93149 0.000325 -0.000981 -0.002584 +P 11.69973 2.93149 5.85845 0.000325 -0.002584 -0.000981 +P 5.85845 11.69973 2.93149 -0.000981 0.000325 -0.002584 +P 2.93149 11.69973 5.85845 -0.002584 0.000325 -0.000981 +P 5.85845 2.93149 11.69973 -0.000981 -0.002584 0.000325 +P 2.93149 5.85845 11.69973 -0.002584 -0.000981 0.000325 +P 5.85664 5.85664 2.93221 -0.001872 -0.001872 -0.002333 +P 5.85664 2.93221 5.85664 -0.001872 -0.002333 -0.001872 +P 2.93221 5.85664 5.85664 -0.002333 -0.001872 -0.001872 +P 14.60767 14.60767 8.78321 0.003499 0.003499 -0.001518 +P 14.60767 8.78321 14.60767 0.003499 -0.001518 0.003499 +P 8.78321 14.60767 14.60767 -0.001518 0.003499 0.003499 +P 14.61463 8.77579 2.94296 0.002657 0.001725 -0.003089 +P 14.61463 2.94296 8.77579 0.002657 -0.003089 0.001725 +P 8.77579 14.61463 2.94296 0.001725 0.002657 -0.003089 +P 8.77579 2.94296 14.61463 0.001725 -0.003089 0.002657 +P 2.94296 14.61463 8.77579 -0.003089 0.002657 0.001725 +P 2.94296 8.77579 14.61463 -0.003089 0.001725 0.002657 +P 8.78444 2.94633 2.94633 -0.001966 -0.002827 -0.002827 +P 2.94633 8.78444 2.94633 -0.002827 -0.001966 -0.002827 +P 2.94633 2.94633 8.78444 -0.002827 -0.002827 -0.001966 +P 17.55866 11.70373 8.77882 0.000447 0.000197 0.000102 +P 17.55866 8.77882 11.70373 0.000447 0.000102 0.000197 +P 11.70373 17.55866 8.77882 0.000197 0.000447 0.000102 +P 8.77882 17.55866 11.70373 0.000102 0.000447 0.000197 +P 11.70373 8.77882 17.55866 0.000197 0.000102 0.000447 +P 8.77882 11.70373 17.55866 0.000102 0.000197 0.000447 +P 17.55952 8.77921 5.85426 0.000371 -0.000172 -0.000397 +P 17.55952 5.85426 8.77921 0.000371 -0.000397 -0.000172 +P 8.77921 17.55952 5.85426 -0.000172 0.000371 -0.000397 +P 5.85426 17.55952 8.77921 -0.000397 0.000371 -0.000172 +P 8.77921 5.85426 17.55952 -0.000172 -0.000397 0.000371 +P 5.85426 8.77921 17.55952 -0.000397 -0.000172 0.000371 +P 14.62846 14.62846 14.62846 0.000698 0.000698 0.000698 +P 14.63291 14.63291 2.924 -0.001025 -0.001025 0.000867 +P 14.63291 2.924 14.63291 -0.001025 0.000867 -0.001025 +P 2.924 14.63291 14.63291 0.000867 -0.001025 -0.001025 +P 14.63127 2.9276 2.9276 -0.000127 -3.7e-5 -3.7e-5 +P 2.9276 14.63127 2.9276 -3.7e-5 -0.000127 -3.7e-5 +P 2.9276 2.9276 14.63127 -3.7e-5 -3.7e-5 -0.000127 +P 2.92711 2.92711 2.92711 3.7e-5 3.7e-5 3.7e-5 +P 17.55645 14.62823 11.70167 0.000132 0.00086 0.000656 +P 17.55645 11.70167 14.62823 0.000132 0.000656 0.00086 +P 14.62823 17.55645 11.70167 0.00086 0.000132 0.000656 +P 14.62823 11.70167 17.55645 0.00086 0.000656 0.000132 +P 11.70167 17.55645 14.62823 0.000656 0.000132 0.00086 +P 11.70167 14.62823 17.55645 0.000656 0.00086 0.000132 +P 17.56045 14.63024 5.85582 0.000297 0.000682 -0.000278 +P 14.63024 17.56045 5.85582 0.000682 0.000297 -0.000278 +P 17.56045 5.85582 14.63024 0.000297 -0.000278 0.000682 +P 14.63024 5.85582 17.56045 0.000682 -0.000278 0.000297 +P 17.55972 11.70245 2.92755 0.000545 0.000389 -0.000798 +P 5.85582 17.56045 14.63024 -0.000278 0.000297 0.000682 +P 5.85582 14.63024 17.56045 -0.000278 0.000682 0.000297 +P 11.70245 17.55972 2.92755 0.000389 0.000545 -0.000798 +P 17.55972 2.92755 11.70245 0.000545 -0.000798 0.000389 +P 11.70245 2.92755 17.55972 0.000389 -0.000798 0.000545 +P 17.56058 5.85683 2.92936 -0.000884 -0.000533 -0.001324 +P 2.92755 17.55972 11.70245 -0.000798 0.000545 0.000389 +P 17.56058 2.92936 5.85683 -0.000884 -0.001324 -0.000533 +P 2.92755 11.70245 17.55972 -0.000798 0.000389 0.000545 +P 5.85683 17.56058 2.92936 -0.000533 -0.000884 -0.001324 +P 2.92936 17.56058 5.85683 -0.001324 -0.000884 -0.000533 +P 5.85683 2.92936 17.56058 -0.000533 -0.001324 -0.000884 +P 2.92936 5.85683 17.56058 -0.001324 -0.000533 -0.000884 +P 17.55817 17.55817 8.78008 0.000152 0.000152 -0.000531 +P 17.55817 8.78008 17.55817 0.000152 -0.000531 0.000152 +P 8.78008 17.55817 17.55817 -0.000531 0.000152 0.000152 +P 17.55891 17.55891 14.63144 0.000104 0.000104 -0.000718 +P 17.55891 14.63144 17.55891 0.000104 -0.000718 0.000104 +P 14.63144 17.55891 17.55891 -0.000718 0.000104 0.000104 +P 17.56046 17.56046 2.92686 -0.000341 -0.000341 0.000467 +P 17.56046 2.92686 17.56046 -0.000341 0.000467 -0.000341 +P 2.92686 17.56046 17.56046 0.000467 -0.000341 -0.000341 diff --git a/examples/PACKAGES/pod/InP/XYZ/vv.xyz b/examples/PACKAGES/pod/InP/XYZ/vv.xyz new file mode 100644 index 0000000000..c7cf521501 --- /dev/null +++ b/examples/PACKAGES/pod/InP/XYZ/vv.xyz @@ -0,0 +1,4104 @@ +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.82709205 stress="-14.36507 1.34647 1.34647 1.34647 -14.36507 1.34647 1.34647 1.34647 -14.36507" pbc="T T T" +In 9.97066 7.46499 7.46499 0.030591 -0.022959 -0.022959 +In 7.46499 9.97066 7.46499 -0.022959 0.030591 -0.022959 +In 7.46499 7.46499 9.97066 -0.022959 -0.022959 0.030591 +In 13.06171 10.30399 7.44768 -0.024455 0.049516 0.04078 +In 13.06171 7.44768 10.30399 -0.024455 0.04078 0.049516 +In 10.30399 13.06171 7.44768 0.049516 -0.024455 0.04078 +In 10.30399 7.44768 13.06171 0.049516 0.04078 -0.024455 +In 7.44768 13.06171 10.30399 0.04078 -0.024455 0.049516 +In 7.44768 10.30399 13.06171 0.04078 0.049516 -0.024455 +In 10.24187 10.24187 4.42573 0.003239 0.003239 0.008589 +In 10.24187 4.42573 10.24187 0.003239 0.008589 0.003239 +In 4.42573 10.24187 10.24187 0.008589 0.003239 0.003239 +In 7.29823 7.29823 4.37487 0.011267 0.011267 0.004471 +In 7.29823 4.37487 7.29823 0.011267 0.004471 0.011267 +In 4.37487 7.29823 7.29823 0.004471 0.011267 0.011267 +In 13.09378 13.09378 10.21458 -0.010885 -0.010885 -0.017229 +In 13.09378 10.21458 13.09378 -0.010885 -0.017229 -0.010885 +In 10.21458 13.09378 13.09378 -0.017229 -0.010885 -0.010885 +In 13.10096 7.34178 4.46752 -0.006085 0.020622 0.011068 +In 13.10096 4.46752 7.34178 -0.006085 0.011068 0.020622 +In 7.34178 13.10096 4.46752 0.020622 -0.006085 0.011068 +In 4.46752 13.10096 7.34178 0.011068 -0.006085 0.020622 +In 7.34178 4.46752 13.10096 0.020622 0.011068 -0.006085 +In 4.46752 7.34178 13.10096 0.011068 0.020622 -0.006085 +In 10.2413 4.41495 4.41495 -0.010976 -0.00086 -0.00086 +In 4.41495 10.2413 4.41495 -0.00086 -0.010976 -0.00086 +In 4.41495 4.41495 10.2413 -0.00086 -0.00086 -0.010976 +In 16.07724 10.25409 10.25409 -0.003391 0.005937 0.005937 +In 10.25409 16.07724 10.25409 0.005937 -0.003391 0.005937 +In 10.25409 10.25409 16.07724 0.005937 0.005937 -0.003391 +In 16.07495 7.33489 7.33489 -0.003211 0.024037 0.024037 +In 13.16365 13.16365 4.41674 0.008775 0.008775 0.007163 +In 13.16365 4.41674 13.16365 0.008775 0.007163 0.008775 +In 7.33489 16.07495 7.33489 0.024037 -0.003211 0.024037 +In 7.33489 7.33489 16.07495 0.024037 0.024037 -0.003211 +In 4.41674 13.16365 13.16365 0.007163 0.008775 0.008775 +In 10.23888 7.33049 1.46522 0.004809 0.001572 -0.002082 +In 7.33049 10.23888 1.46522 0.001572 0.004809 -0.002082 +In 10.23888 1.46522 7.33049 0.004809 -0.002082 0.001572 +In 7.33049 1.46522 10.23888 0.001572 -0.002082 0.004809 +In 1.46522 10.23888 7.33049 -0.002082 0.004809 0.001572 +In 1.46522 7.33049 10.23888 -0.002082 0.001572 0.004809 +In 4.38152 4.38152 4.38152 0.006455 0.006455 0.006455 +In 16.07639 13.15793 7.32871 -0.00023 0.010602 0.001167 +In 13.15793 16.07639 7.32871 0.010602 -0.00023 0.001167 +In 16.07639 7.32871 13.15793 -0.00023 0.001167 0.010602 +In 13.15793 7.32871 16.07639 0.010602 0.001167 -0.00023 +In 7.32871 16.07639 13.15793 0.001167 -0.00023 0.010602 +In 7.32871 13.15793 16.07639 0.001167 0.010602 -0.00023 +In 16.06769 10.2434 4.42178 -0.004584 0.026381 0.011638 +In 16.06769 4.42178 10.2434 -0.004584 0.011638 0.026381 +In 10.2434 16.06769 4.42178 0.026381 -0.004584 0.011638 +In 10.2434 4.42178 16.06769 0.026381 0.011638 -0.004584 +In 4.42178 16.06769 10.2434 0.011638 -0.004584 0.026381 +In 4.42178 10.2434 16.06769 0.011638 0.026381 -0.004584 +In 13.16297 10.24463 1.47271 0.007074 0.002183 0.001844 +In 10.24463 13.16297 1.47271 0.002183 0.007074 0.001844 +In 13.16297 1.47271 10.24463 0.007074 0.001844 0.002183 +In 10.24463 1.47271 13.16297 0.002183 0.001844 0.007074 +In 1.47271 13.16297 10.24463 0.001844 0.007074 0.002183 +In 1.47271 10.24463 13.16297 0.001844 0.002183 0.007074 +In 7.32007 4.38804 1.4502 0.015379 0.007895 0.002426 +In 7.32007 1.4502 4.38804 0.015379 0.002426 0.007895 +In 4.38804 7.32007 1.4502 0.007895 0.015379 0.002426 +In 4.38804 1.4502 7.32007 0.007895 0.002426 0.015379 +In 1.4502 7.32007 4.38804 0.002426 0.015379 0.007895 +In 1.4502 4.38804 7.32007 0.002426 0.007895 0.015379 +In 16.09704 13.17054 13.17054 0.004603 0.000424 0.000424 +In 13.17054 16.09704 13.17054 0.000424 0.004603 0.000424 +In 13.17054 13.17054 16.09704 0.000424 0.000424 0.004603 +In 16.07606 4.40034 4.40034 0.008229 0.005764 0.005764 +In 4.40034 16.07606 4.40034 0.005764 0.008229 0.005764 +In 4.40034 4.40034 16.07606 0.005764 0.005764 0.008229 +In 13.15875 4.40774 1.47185 0.007621 -0.000364 -0.001344 +In 13.15875 1.47185 4.40774 0.007621 -0.001344 -0.000364 +In 4.40774 13.15875 1.47185 -0.000364 0.007621 -0.001344 +In 1.47185 13.15875 4.40774 -0.001344 0.007621 -0.000364 +In 4.40774 1.47185 13.15875 -0.000364 -0.001344 0.007621 +In 1.47185 4.40774 13.15875 -0.001344 -0.000364 0.007621 +In 16.08313 16.08313 10.24899 0.001458 0.001458 -0.013305 +In 16.08313 10.24899 16.08313 0.001458 -0.013305 0.001458 +In 10.24899 16.08313 16.08313 -0.013305 0.001458 0.001458 +In 16.07205 7.33097 1.47552 0.004731 0.008103 0.003311 +In 16.07205 1.47552 7.33097 0.004731 0.003311 0.008103 +In 7.33097 16.07205 1.47552 0.008103 0.004731 0.003311 +In 1.47552 16.07205 7.33097 0.003311 0.004731 0.008103 +In 7.33097 1.47552 16.07205 0.008103 0.003311 0.004731 +In 1.47552 7.33097 16.07205 0.003311 0.008103 0.004731 +In 10.24122 1.46717 1.46717 0.009576 0.001374 0.001374 +In 1.46717 10.24122 1.46717 0.001374 0.009576 0.001374 +In 1.46717 1.46717 10.24122 0.001374 0.001374 0.009576 +In 16.09394 16.09394 4.40276 0.005639 0.005639 0.004257 +In 16.09394 4.40276 16.09394 0.005639 0.004257 0.005639 +In 16.10042 13.16687 1.47582 0.003614 0.006008 0.004585 +In 4.40276 16.09394 16.09394 0.004257 0.005639 0.005639 +In 13.16687 16.10042 1.47582 0.006008 0.003614 0.004585 +In 16.10042 1.47582 13.16687 0.003614 0.004585 0.006008 +In 13.16687 1.47582 16.10042 0.006008 0.004585 0.003614 +In 1.47582 16.10042 13.16687 0.004585 0.003614 0.006008 +In 1.47582 13.16687 16.10042 0.004585 0.006008 0.003614 +In 4.39602 1.45724 1.45724 0.005901 0.007779 0.007779 +In 1.45724 4.39602 1.45724 0.007779 0.005901 0.007779 +In 1.45724 1.45724 4.39602 0.007779 0.007779 0.005901 +In 16.10137 16.10137 16.10137 0.004803 0.004803 0.004803 +In 16.09229 1.46721 1.46721 0.008328 0.006329 0.006329 +In 1.46721 16.09229 1.46721 0.006329 0.008328 0.006329 +In 1.46721 1.46721 16.09229 0.006329 0.006329 0.008328 +P 11.50989 11.50989 9.05897 0.062552 0.062552 -0.105215 +P 11.50989 9.05897 11.50989 0.062552 -0.105215 0.062552 +P 9.05897 11.50989 11.50989 -0.105215 0.062552 0.062552 +P 11.61618 8.7907 5.97598 -0.002126 -0.020106 -0.016372 +P 11.61618 5.97598 8.7907 -0.002126 -0.016372 -0.020106 +P 8.7907 11.61618 5.97598 -0.020106 -0.002126 -0.016372 +P 8.7907 5.97598 11.61618 -0.020106 -0.016372 -0.002126 +P 5.97598 11.61618 8.7907 -0.016372 -0.002126 -0.020106 +P 5.97598 8.7907 11.61618 -0.016372 -0.020106 -0.002126 +P 8.75409 5.87481 5.87481 -0.00576 -0.0149 -0.0149 +P 5.87481 8.75409 5.87481 -0.0149 -0.00576 -0.0149 +P 5.87481 5.87481 8.75409 -0.0149 -0.0149 -0.00576 +P 14.60894 8.79674 8.79674 0.01056 -0.014831 -0.014831 +P 8.79674 14.60894 8.79674 -0.014831 0.01056 -0.014831 +P 8.79674 8.79674 14.60894 -0.014831 -0.014831 0.01056 +P 8.78061 8.78061 2.94161 -0.00443 -0.00443 0.000699 +P 8.78061 2.94161 8.78061 -0.00443 0.000699 -0.00443 +P 2.94161 8.78061 8.78061 0.000699 -0.00443 -0.00443 +P 14.62865 11.72122 11.72122 -0.004948 -0.007496 -0.007496 +P 11.72122 14.62865 11.72122 -0.007496 -0.004948 -0.007496 +P 11.72122 11.72122 14.62865 -0.007496 -0.007496 -0.004948 +P 14.58497 11.68596 5.90369 0.003566 -0.023406 -0.011566 +P 11.68596 14.58497 5.90369 -0.023406 0.003566 -0.011566 +P 14.58497 5.90369 11.68596 0.003566 -0.011566 -0.023406 +P 11.68596 5.90369 14.58497 -0.023406 -0.011566 0.003566 +P 5.90369 14.58497 11.68596 -0.011566 0.003566 -0.023406 +P 5.90369 11.68596 14.58497 -0.011566 -0.023406 0.003566 +P 14.61425 5.87088 5.87088 -0.002235 -0.0073 -0.0073 +P 11.70123 11.70123 2.94593 -0.008621 -0.008621 0.004674 +P 11.70123 2.94593 11.70123 -0.008621 0.004674 -0.008621 +P 5.87088 14.61425 5.87088 -0.0073 -0.002235 -0.0073 +P 5.87088 5.87088 14.61425 -0.0073 -0.0073 -0.002235 +P 2.94593 11.70123 11.70123 0.004674 -0.008621 -0.008621 +P 11.69771 5.873 2.94425 -0.004204 -0.002797 -0.003018 +P 11.69771 2.94425 5.873 -0.004204 -0.003018 -0.002797 +P 5.873 11.69771 2.94425 -0.002797 -0.004204 -0.003018 +P 2.94425 11.69771 5.873 -0.003018 -0.004204 -0.002797 +P 5.873 2.94425 11.69771 -0.002797 -0.003018 -0.004204 +P 2.94425 5.873 11.69771 -0.003018 -0.002797 -0.004204 +P 5.84187 5.84187 2.90788 -0.008555 -0.008555 -0.002858 +P 5.84187 2.90788 5.84187 -0.008555 -0.002858 -0.008555 +P 2.90788 5.84187 5.84187 -0.002858 -0.008555 -0.008555 +P 14.60792 14.60792 8.80037 -0.003456 -0.003456 0.015241 +P 14.60792 8.80037 14.60792 -0.003456 0.015241 -0.003456 +P 8.80037 14.60792 14.60792 0.015241 -0.003456 -0.003456 +P 14.59476 8.77711 2.96858 -0.002218 -0.011218 -0.008415 +P 14.59476 2.96858 8.77711 -0.002218 -0.008415 -0.011218 +P 8.77711 14.59476 2.96858 -0.011218 -0.002218 -0.008415 +P 8.77711 2.96858 14.59476 -0.011218 -0.008415 -0.002218 +P 2.96858 14.59476 8.77711 -0.008415 -0.002218 -0.011218 +P 2.96858 8.77711 14.59476 -0.008415 -0.011218 -0.002218 +P 8.78081 2.93888 2.93888 -0.004428 -0.004195 -0.004195 +P 2.93888 8.78081 2.93888 -0.004195 -0.004428 -0.004195 +P 2.93888 2.93888 8.78081 -0.004195 -0.004195 -0.004428 +P 17.56005 11.70589 8.78676 -0.001115 -0.005022 -0.001492 +P 17.56005 8.78676 11.70589 -0.001115 -0.001492 -0.005022 +P 11.70589 17.56005 8.78676 -0.005022 -0.001115 -0.001492 +P 8.78676 17.56005 11.70589 -0.001492 -0.001115 -0.005022 +P 11.70589 8.78676 17.56005 -0.005022 -0.001492 -0.001115 +P 8.78676 11.70589 17.56005 -0.001492 -0.005022 -0.001115 +P 17.55391 8.78336 5.86502 0.00614 -0.013002 -0.008135 +P 17.55391 5.86502 8.78336 0.00614 -0.008135 -0.013002 +P 8.78336 17.55391 5.86502 -0.013002 0.00614 -0.008135 +P 5.86502 17.55391 8.78336 -0.008135 0.00614 -0.013002 +P 8.78336 5.86502 17.55391 -0.013002 -0.008135 0.00614 +P 5.86502 8.78336 17.55391 -0.008135 -0.013002 0.00614 +P 14.64121 14.64121 14.64121 -0.000489 -0.000489 -0.000489 +P 14.62942 14.62942 2.94118 -0.009741 -0.009741 0.000437 +P 14.62942 2.94118 14.62942 -0.009741 0.000437 -0.009741 +P 2.94118 14.62942 14.62942 0.000437 -0.009741 -0.009741 +P 14.62304 2.9313 2.9313 -0.009716 -0.003212 -0.003212 +P 2.9313 14.62304 2.9313 -0.003212 -0.009716 -0.003212 +P 2.9313 2.9313 14.62304 -0.003212 -0.003212 -0.009716 +P 2.91891 2.91891 2.91891 -0.007227 -0.007227 -0.007227 +P 0.01051 14.63515 11.70802 -0.001724 -0.005121 -0.00311 +P 0.01051 11.70802 14.63515 -0.001724 -0.00311 -0.005121 +P 14.63515 0.01051 11.70802 -0.005121 -0.001724 -0.00311 +P 14.63515 11.70802 0.01051 -0.005121 -0.00311 -0.001724 +P 11.70802 0.01051 14.63515 -0.00311 -0.001724 -0.005121 +P 11.70802 14.63515 0.01051 -0.00311 -0.005121 -0.001724 +P 17.55703 14.62266 5.86578 -0.007316 -0.011747 0.001169 +P 14.62266 17.55703 5.86578 -0.011747 -0.007316 0.001169 +P 17.55703 5.86578 14.62266 -0.007316 0.001169 -0.011747 +P 14.62266 5.86578 17.55703 -0.011747 0.001169 -0.007316 +P 17.55609 11.69755 2.94832 -0.000744 -0.011199 -0.005718 +P 5.86578 17.55703 14.62266 0.001169 -0.007316 -0.011747 +P 5.86578 14.62266 17.55703 0.001169 -0.011747 -0.007316 +P 11.69755 17.55609 2.94832 -0.011199 -0.000744 -0.005718 +P 17.55609 2.94832 11.69755 -0.000744 -0.005718 -0.011199 +P 11.69755 2.94832 17.55609 -0.011199 -0.005718 -0.000744 +P 17.54664 5.85689 2.92589 -0.00659 -0.005671 -0.006736 +P 2.94832 17.55609 11.69755 -0.005718 -0.000744 -0.011199 +P 17.54664 2.92589 5.85689 -0.00659 -0.006736 -0.005671 +P 2.94832 11.69755 17.55609 -0.005718 -0.011199 -0.000744 +P 5.85689 17.54664 2.92589 -0.005671 -0.00659 -0.006736 +P 2.92589 17.54664 5.85689 -0.006736 -0.00659 -0.005671 +P 5.85689 2.92589 17.54664 -0.005671 -0.006736 -0.00659 +P 2.92589 5.85689 17.54664 -0.006736 -0.005671 -0.00659 +P 17.55636 17.55636 8.78127 -0.003338 -0.003338 0.001013 +P 17.55636 8.78127 17.55636 -0.003338 0.001013 -0.003338 +P 8.78127 17.55636 17.55636 0.001013 -0.003338 -0.003338 +P 0.00443 0.00443 14.63081 -0.003349 -0.003349 -0.006668 +P 0.00443 14.63081 0.00443 -0.003349 -0.006668 -0.003349 +P 14.63081 0.00443 0.00443 -0.006668 -0.003349 -0.003349 +P 17.55733 17.55733 2.92999 -0.00673 -0.00673 -0.006921 +P 17.55733 2.92999 17.55733 -0.00673 -0.006921 -0.00673 +P 2.92999 17.55733 17.55733 -0.006921 -0.00673 -0.00673 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83123572 stress="-14.31848 1.19938 1.19938 1.19938 -14.31848 1.19938 1.19938 1.19938 -14.31848" pbc="T T T" +In 9.97213 7.46388 7.46388 0.021349 -0.023858 -0.023858 +In 7.46388 9.97213 7.46388 -0.023858 0.021349 -0.023858 +In 7.46388 7.46388 9.97213 -0.023858 -0.023858 0.021349 +In 13.06053 10.30638 7.44965 -0.004182 0.021992 0.010448 +In 13.06053 7.44965 10.30638 -0.004182 0.010448 0.021992 +In 10.30638 13.06053 7.44965 0.021992 -0.004182 0.010448 +In 10.30638 7.44965 13.06053 0.021992 0.010448 -0.004182 +In 7.44965 13.06053 10.30638 0.010448 -0.004182 0.021992 +In 7.44965 10.30638 13.06053 0.010448 0.021992 -0.004182 +In 10.24202 10.24202 4.42615 -0.001379 -0.001379 0.005553 +In 10.24202 4.42615 10.24202 -0.001379 0.005553 -0.001379 +In 4.42615 10.24202 10.24202 0.005553 -0.001379 -0.001379 +In 7.29877 7.29877 4.37509 0.004125 0.004125 -0.000918 +In 7.29877 4.37509 7.29877 0.004125 -0.000918 0.004125 +In 4.37509 7.29877 7.29877 -0.000918 0.004125 0.004125 +In 13.09326 13.09326 10.21375 -0.000407 -0.000407 -0.00784 +In 13.09326 10.21375 13.09326 -0.000407 -0.00784 -0.000407 +In 10.21375 13.09326 13.09326 -0.00784 -0.000407 -0.000407 +In 13.10066 7.34278 4.46805 -0.002076 0.008322 0.003918 +In 13.10066 4.46805 7.34278 -0.002076 0.003918 0.008322 +In 7.34278 13.10066 4.46805 0.008322 -0.002076 0.003918 +In 4.46805 13.10066 7.34278 0.003918 -0.002076 0.008322 +In 7.34278 4.46805 13.10066 0.008322 0.003918 -0.002076 +In 4.46805 7.34278 13.10066 0.003918 0.008322 -0.002076 +In 10.24077 4.41491 4.41491 -0.005911 -0.003761 -0.003761 +In 4.41491 10.24077 4.41491 -0.003761 -0.005911 -0.003761 +In 4.41491 4.41491 10.24077 -0.003761 -0.003761 -0.005911 +In 16.07708 10.25437 10.25437 -0.002721 8.6e-5 8.6e-5 +In 10.25437 16.07708 10.25437 8.6e-5 -0.002721 8.6e-5 +In 10.25437 10.25437 16.07708 8.6e-5 8.6e-5 -0.002721 +In 16.07479 7.33605 7.33605 -0.000609 0.009003 0.009003 +In 13.16408 13.16408 4.41709 0.002032 0.002032 0.007159 +In 13.16408 4.41709 13.16408 0.002032 0.007159 0.002032 +In 7.33605 16.07479 7.33605 0.009003 -0.000609 0.009003 +In 7.33605 7.33605 16.07479 0.009003 0.009003 -0.000609 +In 4.41709 13.16408 13.16408 0.007159 0.002032 0.002032 +In 10.23911 7.33056 1.46512 0.000662 -0.00124 -0.001559 +In 7.33056 10.23911 1.46512 -0.00124 0.000662 -0.001559 +In 10.23911 1.46512 7.33056 0.000662 -0.001559 -0.00124 +In 7.33056 1.46512 10.23911 -0.00124 -0.001559 0.000662 +In 1.46512 10.23911 7.33056 -0.001559 0.000662 -0.00124 +In 1.46512 7.33056 10.23911 -0.001559 -0.00124 0.000662 +In 4.38183 4.38183 4.38183 0.001739 0.001739 0.001739 +In 16.07638 13.15844 7.32877 -0.00516 0.00228 0.001101 +In 13.15844 16.07638 7.32877 0.00228 -0.00516 0.001101 +In 16.07638 7.32877 13.15844 -0.00516 0.001101 0.00228 +In 13.15844 7.32877 16.07638 0.00228 0.001101 -0.00516 +In 7.32877 16.07638 13.15844 0.001101 -0.00516 0.00228 +In 7.32877 13.15844 16.07638 0.001101 0.00228 -0.00516 +In 16.06747 10.24468 4.42234 -0.001311 0.009642 0.003799 +In 16.06747 4.42234 10.24468 -0.001311 0.003799 0.009642 +In 10.24468 16.06747 4.42234 0.009642 -0.001311 0.003799 +In 10.24468 4.42234 16.06747 0.009642 0.003799 -0.001311 +In 4.42234 16.06747 10.24468 0.003799 -0.001311 0.009642 +In 4.42234 10.24468 16.06747 0.003799 0.009642 -0.001311 +In 13.16332 10.24473 1.4728 0.002167 -0.000119 0.002042 +In 10.24473 13.16332 1.4728 -0.000119 0.002167 0.002042 +In 13.16332 1.4728 10.24473 0.002167 0.002042 -0.000119 +In 10.24473 1.4728 13.16332 -0.000119 0.002042 0.002167 +In 1.4728 13.16332 10.24473 0.002042 0.002167 -0.000119 +In 1.4728 10.24473 13.16332 0.002042 -0.000119 0.002167 +In 7.32082 4.38842 1.45032 0.005067 0.001979 0.001352 +In 7.32082 1.45032 4.38842 0.005067 0.001352 0.001979 +In 4.38842 7.32082 1.45032 0.001979 0.005067 0.001352 +In 4.38842 1.45032 7.32082 0.001979 0.001352 0.005067 +In 1.45032 7.32082 4.38842 0.001352 0.005067 0.001979 +In 1.45032 4.38842 7.32082 0.001352 0.001979 0.005067 +In 16.09726 13.17056 13.17056 0.000702 -0.00102 -0.00102 +In 13.17056 16.09726 13.17056 -0.00102 0.000702 -0.00102 +In 13.17056 13.17056 16.09726 -0.00102 -0.00102 0.000702 +In 16.07646 4.40062 4.40062 0.002556 0.002378 0.002378 +In 4.40062 16.07646 4.40062 0.002378 0.002556 0.002378 +In 4.40062 4.40062 16.07646 0.002378 0.002378 0.002556 +In 13.15912 4.40772 1.47178 0.00109 -0.000636 -0.001746 +In 13.15912 1.47178 4.40772 0.00109 -0.001746 -0.000636 +In 4.40772 13.15912 1.47178 -0.000636 0.00109 -0.001746 +In 1.47178 13.15912 4.40772 -0.001746 0.00109 -0.000636 +In 4.40772 1.47178 13.15912 -0.000636 -0.001746 0.00109 +In 1.47178 4.40772 13.15912 -0.001746 -0.000636 0.00109 +In 16.0832 16.0832 10.24835 0.000845 0.000845 -0.006783 +In 16.0832 10.24835 16.0832 0.000845 -0.006783 0.000845 +In 10.24835 16.0832 16.0832 -0.006783 0.000845 0.000845 +In 16.07228 7.33136 1.47568 0.001616 0.002782 -0.000431 +In 16.07228 1.47568 7.33136 0.001616 -0.000431 0.002782 +In 7.33136 16.07228 1.47568 0.002782 0.001616 -0.000431 +In 1.47568 16.07228 7.33136 -0.000431 0.001616 0.002782 +In 7.33136 1.47568 16.07228 0.002782 -0.000431 0.001616 +In 1.47568 7.33136 16.07228 -0.000431 0.002782 0.001616 +In 10.24168 1.46724 1.46724 0.003345 0.000365 0.000365 +In 1.46724 10.24168 1.46724 0.000365 0.003345 0.000365 +In 1.46724 1.46724 10.24168 0.000365 0.000365 0.003345 +In 16.09421 16.09421 4.40297 0.000945 0.000945 0.002701 +In 16.09421 4.40297 16.09421 0.000945 0.002701 0.000945 +In 16.10059 13.16716 1.47604 0.001026 0.001292 0.0026 +In 4.40297 16.09421 16.09421 0.002701 0.000945 0.000945 +In 13.16716 16.10059 1.47604 0.001292 0.001026 0.0026 +In 16.10059 1.47604 13.16716 0.001026 0.0026 0.001292 +In 13.16716 1.47604 16.10059 0.001292 0.0026 0.001026 +In 1.47604 16.10059 13.16716 0.0026 0.001026 0.001292 +In 1.47604 13.16716 16.10059 0.0026 0.001292 0.001026 +In 4.39631 1.45761 1.45761 0.002381 0.002678 0.002678 +In 1.45761 4.39631 1.45761 0.002678 0.002381 0.002678 +In 1.45761 1.45761 4.39631 0.002678 0.002678 0.002381 +In 16.1016 16.1016 16.1016 0.0026 0.0026 0.0026 +In 16.09269 1.46752 1.46752 0.001877 0.003141 0.003141 +In 1.46752 16.09269 1.46752 0.003141 0.001877 0.003141 +In 1.46752 1.46752 16.09269 0.003141 0.003141 0.001877 +P 11.51291 11.51291 9.05389 0.046409 0.046409 -0.069147 +P 11.51291 9.05389 11.51291 0.046409 -0.069147 0.046409 +P 9.05389 11.51291 11.51291 -0.069147 0.046409 0.046409 +P 11.61607 8.78973 5.97519 0.00385 -0.001947 -0.002551 +P 11.61607 5.97519 8.78973 0.00385 -0.002551 -0.001947 +P 8.78973 11.61607 5.97519 -0.001947 0.00385 -0.002551 +P 8.78973 5.97519 11.61607 -0.001947 -0.002551 0.00385 +P 5.97519 11.61607 8.78973 -0.002551 0.00385 -0.001947 +P 5.97519 8.78973 11.61607 -0.002551 -0.001947 0.00385 +P 8.75381 5.8741 5.8741 -0.005752 -0.009675 -0.009675 +P 5.8741 8.75381 5.8741 -0.009675 -0.005752 -0.009675 +P 5.8741 5.8741 8.75381 -0.009675 -0.009675 -0.005752 +P 14.60945 8.79603 8.79603 -0.005786 -0.001317 -0.001317 +P 8.79603 14.60945 8.79603 -0.001317 -0.005786 -0.001317 +P 8.79603 8.79603 14.60945 -0.001317 -0.001317 -0.005786 +P 8.7804 8.7804 2.94164 -3.7e-5 -3.7e-5 -0.001222 +P 8.7804 2.94164 8.7804 -3.7e-5 -0.001222 -3.7e-5 +P 2.94164 8.7804 8.7804 -0.001222 -3.7e-5 -3.7e-5 +P 14.62841 11.72086 11.72086 -0.009945 -0.004429 -0.004429 +P 11.72086 14.62841 11.72086 -0.004429 -0.009945 -0.004429 +P 11.72086 11.72086 14.62841 -0.004429 -0.004429 -0.009945 +P 14.58514 11.68483 5.90313 6.0e-5 -0.010142 -0.001653 +P 11.68483 14.58514 5.90313 -0.010142 6.0e-5 -0.001653 +P 14.58514 5.90313 11.68483 6.0e-5 -0.001653 -0.010142 +P 11.68483 5.90313 14.58514 -0.010142 -0.001653 6.0e-5 +P 5.90313 14.58514 11.68483 -0.001653 6.0e-5 -0.010142 +P 5.90313 11.68483 14.58514 -0.001653 -0.010142 6.0e-5 +P 14.61414 5.87053 5.87053 -0.000668 0.000264 0.000264 +P 11.70082 11.70082 2.94616 -0.003013 -0.003013 0.004433 +P 11.70082 2.94616 11.70082 -0.003013 0.004433 -0.003013 +P 5.87053 14.61414 5.87053 0.000264 -0.000668 0.000264 +P 5.87053 5.87053 14.61414 0.000264 0.000264 -0.000668 +P 2.94616 11.70082 11.70082 0.004433 -0.003013 -0.003013 +P 11.69751 5.87287 2.9441 -0.000847 -0.001458 0.000146 +P 11.69751 2.9441 5.87287 -0.000847 0.000146 -0.001458 +P 5.87287 11.69751 2.9441 -0.001458 -0.000847 0.000146 +P 2.9441 11.69751 5.87287 0.000146 -0.000847 -0.001458 +P 5.87287 2.9441 11.69751 -0.001458 0.000146 -0.000847 +P 2.9441 5.87287 11.69751 0.000146 -0.001458 -0.000847 +P 5.84146 5.84146 2.90774 -0.002282 -0.002282 -0.000793 +P 5.84146 2.90774 5.84146 -0.002282 -0.000793 -0.002282 +P 2.90774 5.84146 5.84146 -0.000793 -0.002282 -0.002282 +P 14.60775 14.60775 8.8011 -0.002209 -0.002209 0.008993 +P 14.60775 8.8011 14.60775 -0.002209 0.008993 -0.002209 +P 8.8011 14.60775 14.60775 0.008993 -0.002209 -0.002209 +P 14.59465 8.77657 2.96817 0.001933 -0.00284 -0.001607 +P 14.59465 2.96817 8.77657 0.001933 -0.001607 -0.00284 +P 8.77657 14.59465 2.96817 -0.00284 0.001933 -0.001607 +P 8.77657 2.96817 14.59465 -0.00284 -0.001607 0.001933 +P 2.96817 14.59465 8.77657 -0.001607 0.001933 -0.00284 +P 2.96817 8.77657 14.59465 -0.001607 -0.00284 0.001933 +P 8.7806 2.93868 2.93868 -0.001631 -0.004726 -0.004726 +P 2.93868 8.7806 2.93868 -0.004726 -0.001631 -0.004726 +P 2.93868 2.93868 8.7806 -0.004726 -0.004726 -0.001631 +P 17.56 11.70565 8.78669 -0.001895 -0.000727 0.000347 +P 17.56 8.78669 11.70565 -0.001895 0.000347 -0.000727 +P 11.70565 17.56 8.78669 -0.000727 -0.001895 0.000347 +P 8.78669 17.56 11.70565 0.000347 -0.001895 -0.000727 +P 11.70565 8.78669 17.56 -0.000727 0.000347 -0.001895 +P 8.78669 11.70565 17.56 0.000347 -0.000727 -0.001895 +P 17.5542 8.78273 5.86462 7.6e-5 -0.00328 -0.003808 +P 17.5542 5.86462 8.78273 7.6e-5 -0.003808 -0.00328 +P 8.78273 17.5542 5.86462 -0.00328 7.6e-5 -0.003808 +P 5.86462 17.5542 8.78273 -0.003808 7.6e-5 -0.00328 +P 8.78273 5.86462 17.5542 -0.00328 -0.003808 7.6e-5 +P 5.86462 8.78273 17.5542 -0.003808 -0.00328 7.6e-5 +P 14.64119 14.64119 14.64119 -0.000198 -0.000198 -0.000198 +P 14.62895 14.62895 2.9412 -0.002977 -0.002977 0.001484 +P 14.62895 2.9412 14.62895 -0.002977 0.001484 -0.002977 +P 2.9412 14.62895 14.62895 0.001484 -0.002977 -0.002977 +P 14.62257 2.93115 2.93115 -0.002187 -0.000717 -0.000717 +P 2.93115 14.62257 2.93115 -0.000717 -0.002187 -0.000717 +P 2.93115 2.93115 14.62257 -0.000717 -0.000717 -0.002187 +P 2.91856 2.91856 2.91856 -0.002148 -0.002148 -0.002148 +P 0.01043 14.6349 11.70787 -0.001479 -0.000147 -0.001768 +P 0.01043 11.70787 14.6349 -0.001479 -0.001768 -0.000147 +P 14.6349 0.01043 11.70787 -0.000147 -0.001479 -0.001768 +P 14.6349 11.70787 0.01043 -0.000147 -0.001768 -0.001479 +P 11.70787 0.01043 14.6349 -0.001768 -0.001479 -0.000147 +P 11.70787 14.6349 0.01043 -0.001768 -0.000147 -0.001479 +P 17.55668 14.6221 5.86583 -0.003095 -0.003491 0.001633 +P 14.6221 17.55668 5.86583 -0.003491 -0.003095 0.001633 +P 17.55668 5.86583 14.6221 -0.003095 0.001633 -0.003491 +P 14.6221 5.86583 17.55668 -0.003491 0.001633 -0.003095 +P 17.55605 11.69701 2.94805 -0.000113 -0.003964 -0.003159 +P 5.86583 17.55668 14.6221 0.001633 -0.003095 -0.003491 +P 5.86583 14.6221 17.55668 0.001633 -0.003491 -0.003095 +P 11.69701 17.55605 2.94805 -0.003964 -0.000113 -0.003159 +P 17.55605 2.94805 11.69701 -0.000113 -0.003159 -0.003964 +P 11.69701 2.94805 17.55605 -0.003964 -0.003159 -0.000113 +P 17.54632 5.85662 2.92557 -0.001201 -0.000384 -0.002749 +P 2.94805 17.55605 11.69701 -0.003159 -0.000113 -0.003964 +P 17.54632 2.92557 5.85662 -0.001201 -0.002749 -0.000384 +P 2.94805 11.69701 17.55605 -0.003159 -0.003964 -0.000113 +P 5.85662 17.54632 2.92557 -0.000384 -0.001201 -0.002749 +P 2.92557 17.54632 5.85662 -0.002749 -0.001201 -0.000384 +P 5.85662 2.92557 17.54632 -0.000384 -0.002749 -0.001201 +P 2.92557 5.85662 17.54632 -0.002749 -0.000384 -0.001201 +P 17.5562 17.5562 8.78132 5.4e-5 5.4e-5 0.001237 +P 17.5562 8.78132 17.5562 5.4e-5 0.001237 5.4e-5 +P 8.78132 17.5562 17.5562 0.001237 5.4e-5 5.4e-5 +P 0.00427 0.00427 14.63049 6.9e-5 6.9e-5 -0.001244 +P 0.00427 14.63049 0.00427 6.9e-5 -0.001244 6.9e-5 +P 14.63049 0.00427 0.00427 -0.001244 6.9e-5 6.9e-5 +P 17.55701 17.55701 2.92965 -0.00163 -0.00163 -0.001432 +P 17.55701 2.92965 17.55701 -0.00163 -0.001432 -0.00163 +P 2.92965 17.55701 17.55701 -0.001432 -0.00163 -0.00163 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83217247 stress="-14.27944 1.05693 1.05693 1.05693 -14.27944 1.05693 1.05693 1.05693 -14.27944" pbc="T T T" +In 9.97356 7.46281 7.46281 0.012962 -0.024817 -0.024817 +In 7.46281 9.97356 7.46281 -0.024817 0.012962 -0.024817 +In 7.46281 7.46281 9.97356 -0.024817 -0.024817 0.012962 +In 13.05939 10.3087 7.45155 0.016149 -0.005138 -0.019415 +In 13.05939 7.45155 10.3087 0.016149 -0.019415 -0.005138 +In 10.3087 13.05939 7.45155 -0.005138 0.016149 -0.019415 +In 10.3087 7.45155 13.05939 -0.005138 -0.019415 0.016149 +In 7.45155 13.05939 10.3087 -0.019415 0.016149 -0.005138 +In 7.45155 10.3087 13.05939 -0.019415 -0.005138 0.016149 +In 10.24218 10.24218 4.42655 -0.005777 -0.005777 0.002842 +In 10.24218 4.42655 10.24218 -0.005777 0.002842 -0.005777 +In 4.42655 10.24218 10.24218 0.002842 -0.005777 -0.005777 +In 7.2993 7.2993 4.3753 -0.002739 -0.002739 -0.005937 +In 7.2993 4.3753 7.2993 -0.002739 -0.005937 -0.002739 +In 4.3753 7.2993 7.2993 -0.005937 -0.002739 -0.002739 +In 13.09275 13.09275 10.21295 0.009709 0.009709 0.001386 +In 13.09275 10.21295 13.09275 0.009709 0.001386 0.009709 +In 10.21295 13.09275 13.09275 0.001386 0.009709 0.009709 +In 13.10038 7.34374 4.46857 0.001807 -0.003387 -0.00289 +In 13.10038 4.46857 7.34374 0.001807 -0.00289 -0.003387 +In 7.34374 13.10038 4.46857 -0.003387 0.001807 -0.00289 +In 4.46857 13.10038 7.34374 -0.00289 0.001807 -0.003387 +In 7.34374 4.46857 13.10038 -0.003387 -0.00289 0.001807 +In 4.46857 7.34374 13.10038 -0.00289 -0.003387 0.001807 +In 10.24026 4.41487 4.41487 -0.00093 -0.006538 -0.006538 +In 4.41487 10.24026 4.41487 -0.006538 -0.00093 -0.006538 +In 4.41487 4.41487 10.24026 -0.006538 -0.006538 -0.00093 +In 16.07692 10.25465 10.25465 -0.002288 -0.005418 -0.005418 +In 10.25465 16.07692 10.25465 -0.005418 -0.002288 -0.005418 +In 10.25465 10.25465 16.07692 -0.005418 -0.005418 -0.002288 +In 16.07464 7.33718 7.33718 0.001846 -0.005217 -0.005217 +In 13.16449 13.16449 4.41742 -0.004514 -0.004514 0.007288 +In 13.16449 4.41742 13.16449 -0.004514 0.007288 -0.004514 +In 7.33718 16.07464 7.33718 -0.005217 0.001846 -0.005217 +In 7.33718 7.33718 16.07464 -0.005217 -0.005217 0.001846 +In 4.41742 13.16449 13.16449 0.007288 -0.004514 -0.004514 +In 10.23934 7.33064 1.46502 -0.003229 -0.003912 -0.001121 +In 7.33064 10.23934 1.46502 -0.003912 -0.003229 -0.001121 +In 10.23934 1.46502 7.33064 -0.003229 -0.001121 -0.003912 +In 7.33064 1.46502 10.23934 -0.003912 -0.001121 -0.003229 +In 1.46502 10.23934 7.33064 -0.001121 -0.003229 -0.003912 +In 1.46502 7.33064 10.23934 -0.001121 -0.003912 -0.003229 +In 4.38213 4.38213 4.38213 -0.002895 -0.002895 -0.002895 +In 16.07637 13.15894 7.32882 -0.010023 -0.005612 0.001059 +In 13.15894 16.07637 7.32882 -0.005612 -0.010023 0.001059 +In 16.07637 7.32882 13.15894 -0.010023 0.001059 -0.005612 +In 13.15894 7.32882 16.07637 -0.005612 0.001059 -0.010023 +In 7.32882 16.07637 13.15894 0.001059 -0.010023 -0.005612 +In 7.32882 13.15894 16.07637 0.001059 -0.005612 -0.010023 +In 16.06726 10.24591 4.42289 0.001758 -0.006282 -0.003642 +In 16.06726 4.42289 10.24591 0.001758 -0.003642 -0.006282 +In 10.24591 16.06726 4.42289 -0.006282 0.001758 -0.003642 +In 10.24591 4.42289 16.06726 -0.006282 -0.003642 0.001758 +In 4.42289 16.06726 10.24591 -0.003642 0.001758 -0.006282 +In 4.42289 10.24591 16.06726 -0.003642 -0.006282 0.001758 +In 13.16365 10.24483 1.47288 -0.002529 -0.002325 0.002229 +In 10.24483 13.16365 1.47288 -0.002325 -0.002529 0.002229 +In 13.16365 1.47288 10.24483 -0.002529 0.002229 -0.002325 +In 10.24483 1.47288 13.16365 -0.002325 0.002229 -0.002529 +In 1.47288 13.16365 10.24483 0.002229 -0.002529 -0.002325 +In 1.47288 10.24483 13.16365 0.002229 -0.002325 -0.002529 +In 7.32153 4.38879 1.45043 -0.004769 -0.003601 0.000342 +In 7.32153 1.45043 4.38879 -0.004769 0.000342 -0.003601 +In 4.38879 7.32153 1.45043 -0.003601 -0.004769 0.000342 +In 4.38879 1.45043 7.32153 -0.003601 0.000342 -0.004769 +In 1.45043 7.32153 4.38879 0.000342 -0.004769 -0.003601 +In 1.45043 4.38879 7.32153 0.000342 -0.003601 -0.004769 +In 16.09748 13.17058 13.17058 -0.002964 -0.002426 -0.002426 +In 13.17058 16.09748 13.17058 -0.002426 -0.002964 -0.002426 +In 13.17058 13.17058 16.09748 -0.002426 -0.002426 -0.002964 +In 16.07684 4.40089 4.40089 -0.00302 -0.00086 -0.00086 +In 4.40089 16.07684 4.40089 -0.00086 -0.00302 -0.00086 +In 4.40089 4.40089 16.07684 -0.00086 -0.00086 -0.00302 +In 13.15947 4.40771 1.47172 -0.004856 -0.000851 -0.002213 +In 13.15947 1.47172 4.40771 -0.004856 -0.002213 -0.000851 +In 4.40771 13.15947 1.47172 -0.000851 -0.004856 -0.002213 +In 1.47172 13.15947 4.40771 -0.002213 -0.004856 -0.000851 +In 4.40771 1.47172 13.15947 -0.000851 -0.002213 -0.004856 +In 1.47172 4.40771 13.15947 -0.002213 -0.000851 -0.004856 +In 16.08327 16.08327 10.24772 0.000124 0.000124 -0.000735 +In 16.08327 10.24772 16.08327 0.000124 -0.000735 0.000124 +In 10.24772 16.08327 16.08327 -0.000735 0.000124 0.000124 +In 16.0725 7.33174 1.47583 -0.001437 -0.002333 -0.004055 +In 16.0725 1.47583 7.33174 -0.001437 -0.004055 -0.002333 +In 7.33174 16.0725 1.47583 -0.002333 -0.001437 -0.004055 +In 1.47583 16.0725 7.33174 -0.004055 -0.001437 -0.002333 +In 7.33174 1.47583 16.0725 -0.002333 -0.004055 -0.001437 +In 1.47583 7.33174 16.0725 -0.004055 -0.002333 -0.001437 +In 10.24213 1.4673 1.4673 -0.002631 -0.000655 -0.000655 +In 1.4673 10.24213 1.4673 -0.000655 -0.002631 -0.000655 +In 1.4673 1.4673 10.24213 -0.000655 -0.000655 -0.002631 +In 16.09448 16.09448 4.40317 -0.003476 -0.003476 0.001516 +In 16.09448 4.40317 16.09448 -0.003476 0.001516 -0.003476 +In 16.10076 13.16744 1.47625 -0.001535 -0.003215 0.00067 +In 4.40317 16.09448 16.09448 0.001516 -0.003476 -0.003476 +In 13.16744 16.10076 1.47625 -0.003215 -0.001535 0.00067 +In 16.10076 1.47625 13.16744 -0.001535 0.00067 -0.003215 +In 13.16744 1.47625 16.10076 -0.003215 0.00067 -0.001535 +In 1.47625 16.10076 13.16744 0.00067 -0.001535 -0.003215 +In 1.47625 13.16744 16.10076 0.00067 -0.003215 -0.001535 +In 4.39659 1.45798 1.45798 -0.001076 -0.002366 -0.002366 +In 1.45798 4.39659 1.45798 -0.002366 -0.001076 -0.002366 +In 1.45798 1.45798 4.39659 -0.002366 -0.002366 -0.001076 +In 16.10182 16.10182 16.10182 0.000436 0.000436 0.000436 +In 16.09308 1.46781 1.46781 -0.004416 5.0e-5 5.0e-5 +In 1.46781 16.09308 1.46781 5.0e-5 -0.004416 5.0e-5 +In 1.46781 1.46781 16.09308 5.0e-5 5.0e-5 -0.004416 +P 11.51583 11.51583 9.04897 0.030443 0.030443 -0.032686 +P 11.51583 9.04897 11.51583 0.030443 -0.032686 0.030443 +P 9.04897 11.51583 11.51583 -0.032686 0.030443 0.030443 +P 11.61597 8.78879 5.97442 0.00942 0.015598 0.010756 +P 11.61597 5.97442 8.78879 0.00942 0.010756 0.015598 +P 8.78879 11.61597 5.97442 0.015598 0.00942 0.010756 +P 8.78879 5.97442 11.61597 0.015598 0.010756 0.00942 +P 5.97442 11.61597 8.78879 0.010756 0.00942 0.015598 +P 5.97442 8.78879 11.61597 0.010756 0.015598 0.00942 +P 8.75354 5.8734 5.8734 -0.005797 -0.004664 -0.004664 +P 5.8734 8.75354 5.8734 -0.004664 -0.005797 -0.004664 +P 5.8734 5.8734 8.75354 -0.004664 -0.004664 -0.005797 +P 14.60994 8.79533 8.79533 -0.021884 0.011918 0.011918 +P 8.79533 14.60994 8.79533 0.011918 -0.021884 0.011918 +P 8.79533 8.79533 14.60994 0.011918 0.011918 -0.021884 +P 8.78019 8.78019 2.94168 0.004186 0.004186 -0.003134 +P 8.78019 2.94168 8.78019 0.004186 -0.003134 0.004186 +P 2.94168 8.78019 8.78019 -0.003134 0.004186 0.004186 +P 14.62818 11.7205 11.7205 -0.01486 -0.001526 -0.001526 +P 11.7205 14.62818 11.7205 -0.001526 -0.01486 -0.001526 +P 11.7205 11.7205 14.62818 -0.001526 -0.001526 -0.01486 +P 14.5853 11.68374 5.90259 -0.003504 0.002672 0.007995 +P 11.68374 14.5853 5.90259 0.002672 -0.003504 0.007995 +P 14.5853 5.90259 11.68374 -0.003504 0.007995 0.002672 +P 11.68374 5.90259 14.5853 0.002672 0.007995 -0.003504 +P 5.90259 14.5853 11.68374 0.007995 -0.003504 0.002672 +P 5.90259 11.68374 14.5853 0.007995 0.002672 -0.003504 +P 14.61403 5.87018 5.87018 0.000755 0.007515 0.007515 +P 11.70041 11.70041 2.94637 0.002367 0.002367 0.004141 +P 11.70041 2.94637 11.70041 0.002367 0.004141 0.002367 +P 5.87018 14.61403 5.87018 0.007515 0.000755 0.007515 +P 5.87018 5.87018 14.61403 0.007515 0.007515 0.000755 +P 2.94637 11.70041 11.70041 0.004141 0.002367 0.002367 +P 11.69731 5.87274 2.94396 0.002347 -0.000216 0.003158 +P 11.69731 2.94396 5.87274 0.002347 0.003158 -0.000216 +P 5.87274 11.69731 2.94396 -0.000216 0.002347 0.003158 +P 2.94396 11.69731 5.87274 0.003158 0.002347 -0.000216 +P 5.87274 2.94396 11.69731 -0.000216 0.003158 0.002347 +P 2.94396 5.87274 11.69731 0.003158 -0.000216 0.002347 +P 5.84106 5.84106 2.90761 0.003729 0.003729 0.001128 +P 5.84106 2.90761 5.84106 0.003729 0.001128 0.003729 +P 2.90761 5.84106 5.84106 0.001128 0.003729 0.003729 +P 14.60759 14.60759 8.80181 -0.001057 -0.001057 0.002924 +P 14.60759 8.80181 14.60759 -0.001057 0.002924 -0.001057 +P 8.80181 14.60759 14.60759 0.002924 -0.001057 -0.001057 +P 14.59454 8.77604 2.96778 0.005875 0.005207 0.004911 +P 14.59454 2.96778 8.77604 0.005875 0.004911 0.005207 +P 8.77604 14.59454 2.96778 0.005207 0.005875 0.004911 +P 8.77604 2.96778 14.59454 0.005207 0.004911 0.005875 +P 2.96778 14.59454 8.77604 0.004911 0.005875 0.005207 +P 2.96778 8.77604 14.59454 0.004911 0.005207 0.005875 +P 8.78039 2.93848 2.93848 0.00104 -0.005284 -0.005284 +P 2.93848 8.78039 2.93848 -0.005284 0.00104 -0.005284 +P 2.93848 2.93848 8.78039 -0.005284 -0.005284 0.00104 +P 17.55995 11.70541 8.78662 -0.002693 0.00338 0.002085 +P 17.55995 8.78662 11.70541 -0.002693 0.002085 0.00338 +P 11.70541 17.55995 8.78662 0.00338 -0.002693 0.002085 +P 8.78662 17.55995 11.70541 0.002085 -0.002693 0.00338 +P 11.70541 8.78662 17.55995 0.00338 0.002085 -0.002693 +P 8.78662 11.70541 17.55995 0.002085 0.00338 -0.002693 +P 17.55449 8.78212 5.86424 -0.005863 0.006116 0.00039 +P 17.55449 5.86424 8.78212 -0.005863 0.00039 0.006116 +P 8.78212 17.55449 5.86424 0.006116 -0.005863 0.00039 +P 5.86424 17.55449 8.78212 0.00039 -0.005863 0.006116 +P 8.78212 5.86424 17.55449 0.006116 0.00039 -0.005863 +P 5.86424 8.78212 17.55449 0.00039 0.006116 -0.005863 +P 14.64117 14.64117 14.64117 5.3e-5 5.3e-5 5.3e-5 +P 14.6285 14.6285 2.94122 0.003533 0.003533 0.002432 +P 14.6285 2.94122 14.6285 0.003533 0.002432 0.003533 +P 2.94122 14.6285 14.6285 0.002432 0.003533 0.003533 +P 14.62211 2.931 2.931 0.005047 0.001655 0.001655 +P 2.931 14.62211 2.931 0.001655 0.005047 0.001655 +P 2.931 2.931 14.62211 0.001655 0.001655 0.005047 +P 2.91822 2.91822 2.91822 0.002719 0.002719 0.002719 +P 0.01035 14.63466 11.70772 -0.001278 0.00463 -0.000497 +P 0.01035 11.70772 14.63466 -0.001278 -0.000497 0.00463 +P 14.63466 0.01035 11.70772 0.00463 -0.001278 -0.000497 +P 14.63466 11.70772 0.01035 0.00463 -0.000497 -0.001278 +P 11.70772 0.01035 14.63466 -0.000497 -0.001278 0.00463 +P 11.70772 14.63466 0.01035 -0.000497 0.00463 -0.001278 +P 17.55634 14.62155 5.86589 0.000949 0.004451 0.002023 +P 14.62155 17.55634 5.86589 0.004451 0.000949 0.002023 +P 17.55634 5.86589 14.62155 0.000949 0.002023 0.004451 +P 14.62155 5.86589 17.55634 0.004451 0.002023 0.000949 +P 17.55602 11.69648 2.94778 0.000451 0.002999 -0.000719 +P 5.86589 17.55634 14.62155 0.002023 0.000949 0.004451 +P 5.86589 14.62155 17.55634 0.002023 0.004451 0.000949 +P 11.69648 17.55602 2.94778 0.002999 0.000451 -0.000719 +P 17.55602 2.94778 11.69648 0.000451 -0.000719 0.002999 +P 11.69648 2.94778 17.55602 0.002999 -0.000719 0.000451 +P 17.54602 5.85635 2.92525 0.003956 0.004684 0.001052 +P 2.94778 17.55602 11.69648 -0.000719 0.000451 0.002999 +P 17.54602 2.92525 5.85635 0.003956 0.001052 0.004684 +P 2.94778 11.69648 17.55602 -0.000719 0.002999 0.000451 +P 5.85635 17.54602 2.92525 0.004684 0.003956 0.001052 +P 2.92525 17.54602 5.85635 0.001052 0.003956 0.004684 +P 5.85635 2.92525 17.54602 0.004684 0.001052 0.003956 +P 2.92525 5.85635 17.54602 0.001052 0.004684 0.003956 +P 17.55605 17.55605 8.78137 0.003303 0.003303 0.001416 +P 17.55605 8.78137 17.55605 0.003303 0.001416 0.003303 +P 8.78137 17.55605 17.55605 0.001416 0.003303 0.003303 +P 0.00412 0.00412 14.63018 0.003333 0.003333 0.00396 +P 0.00412 14.63018 0.00412 0.003333 0.00396 0.003333 +P 14.63018 0.00412 0.00412 0.00396 0.003333 0.003333 +P 17.55669 17.55669 2.92933 0.003252 0.003252 0.003835 +P 17.55669 2.92933 17.55669 0.003252 0.003835 0.003252 +P 2.92933 17.55669 17.55669 0.003835 0.003252 0.003252 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83373103 stress="-14.2436 1.08696 1.08696 1.08696 -14.2436 1.08696 1.08696 1.08696 -14.2436" pbc="T T T" +In 9.97468 7.46111 7.46111 0.011695 -0.019448 -0.019448 +In 7.46111 9.97468 7.46111 -0.019448 0.011695 -0.019448 +In 7.46111 7.46111 9.97468 -0.019448 -0.019448 0.011695 +In 13.06002 10.30899 7.45092 0.016972 -0.007359 -0.019184 +In 13.06002 7.45092 10.30899 0.016972 -0.019184 -0.007359 +In 10.30899 13.06002 7.45092 -0.007359 0.016972 -0.019184 +In 10.30899 7.45092 13.06002 -0.007359 -0.019184 0.016972 +In 7.45092 13.06002 10.30899 -0.019184 0.016972 -0.007359 +In 7.45092 10.30899 13.06002 -0.019184 -0.007359 0.016972 +In 10.24188 10.24188 4.42681 -0.003089 -0.003089 0.002653 +In 10.24188 4.42681 10.24188 -0.003089 0.002653 -0.003089 +In 4.42681 10.24188 10.24188 0.002653 -0.003089 -0.003089 +In 7.29928 7.29928 4.37501 -0.001015 -0.001015 -0.006263 +In 7.29928 4.37501 7.29928 -0.001015 -0.006263 -0.001015 +In 4.37501 7.29928 7.29928 -0.006263 -0.001015 -0.001015 +In 13.09318 13.09318 10.21282 0.010405 0.010405 0.003199 +In 13.09318 10.21282 13.09318 0.010405 0.003199 0.010405 +In 10.21282 13.09318 13.09318 0.003199 0.010405 0.010405 +In 13.10041 7.34379 4.46853 0.00191 -0.00088 -0.001318 +In 13.10041 4.46853 7.34379 0.00191 -0.001318 -0.00088 +In 7.34379 13.10041 4.46853 -0.00088 0.00191 -0.001318 +In 4.46853 13.10041 7.34379 -0.001318 0.00191 -0.00088 +In 7.34379 4.46853 13.10041 -0.00088 -0.001318 0.00191 +In 4.46853 7.34379 13.10041 -0.001318 -0.00088 0.00191 +In 10.24008 4.41448 4.41448 -0.00034 -0.005982 -0.005982 +In 4.41448 10.24008 4.41448 -0.005982 -0.00034 -0.005982 +In 4.41448 4.41448 10.24008 -0.005982 -0.005982 -0.00034 +In 16.07675 10.25441 10.25441 -0.0033 -0.002292 -0.002292 +In 10.25441 16.07675 10.25441 -0.002292 -0.0033 -0.002292 +In 10.25441 10.25441 16.07675 -0.002292 -0.002292 -0.0033 +In 16.07471 7.33716 7.33716 -0.002345 0.000584 0.000584 +In 13.16433 13.16433 4.41793 -0.002919 -0.002919 0.00446 +In 13.16433 4.41793 13.16433 -0.002919 0.00446 -0.002919 +In 7.33716 16.07471 7.33716 0.000584 -0.002345 0.000584 +In 7.33716 7.33716 16.07471 0.000584 0.000584 -0.002345 +In 4.41793 13.16433 13.16433 0.00446 -0.002919 -0.002919 +In 10.23921 7.33043 1.46493 -0.000234 -0.002765 -0.001797 +In 7.33043 10.23921 1.46493 -0.002765 -0.000234 -0.001797 +In 10.23921 1.46493 7.33043 -0.000234 -0.001797 -0.002765 +In 7.33043 1.46493 10.23921 -0.002765 -0.001797 -0.000234 +In 1.46493 10.23921 7.33043 -0.001797 -0.000234 -0.002765 +In 1.46493 7.33043 10.23921 -0.001797 -0.002765 -0.000234 +In 4.38204 4.38204 4.38204 -0.002019 -0.002019 -0.002019 +In 16.07579 13.15874 7.3289 -0.006038 -0.002868 0.001652 +In 13.15874 16.07579 7.3289 -0.002868 -0.006038 0.001652 +In 16.07579 7.3289 13.15874 -0.006038 0.001652 -0.002868 +In 13.15874 7.3289 16.07579 -0.002868 0.001652 -0.006038 +In 7.3289 16.07579 13.15874 0.001652 -0.006038 -0.002868 +In 7.3289 13.15874 16.07579 0.001652 -0.002868 -0.006038 +In 16.0673 10.24586 4.42282 0.00114 -0.002723 -0.002878 +In 16.0673 4.42282 10.24586 0.00114 -0.002878 -0.002723 +In 10.24586 16.0673 4.42282 -0.002723 0.00114 -0.002878 +In 10.24586 4.42282 16.0673 -0.002723 -0.002878 0.00114 +In 4.42282 16.0673 10.24586 -0.002878 0.00114 -0.002723 +In 4.42282 10.24586 16.0673 -0.002878 -0.002723 0.00114 +In 13.16358 10.24472 1.47304 -0.001046 -0.000581 0.001909 +In 10.24472 13.16358 1.47304 -0.000581 -0.001046 0.001909 +In 13.16358 1.47304 10.24472 -0.001046 0.001909 -0.000581 +In 10.24472 1.47304 13.16358 -0.000581 0.001909 -0.001046 +In 1.47304 13.16358 10.24472 0.001909 -0.001046 -0.000581 +In 1.47304 10.24472 13.16358 0.001909 -0.000581 -0.001046 +In 7.32144 4.38868 1.45048 -0.003081 -0.002077 -0.000838 +In 7.32144 1.45048 4.38868 -0.003081 -0.000838 -0.002077 +In 4.38868 7.32144 1.45048 -0.002077 -0.003081 -0.000838 +In 4.38868 1.45048 7.32144 -0.002077 -0.000838 -0.003081 +In 1.45048 7.32144 4.38868 -0.000838 -0.003081 -0.002077 +In 1.45048 4.38868 7.32144 -0.000838 -0.002077 -0.003081 +In 16.09736 13.17045 13.17045 -0.004318 -0.003631 -0.003631 +In 13.17045 16.09736 13.17045 -0.003631 -0.004318 -0.003631 +In 13.17045 13.17045 16.09736 -0.003631 -0.003631 -0.004318 +In 16.07677 4.40091 4.40091 -0.001755 0.000918 0.000918 +In 4.40091 16.07677 4.40091 0.000918 -0.001755 0.000918 +In 4.40091 4.40091 16.07677 0.000918 0.000918 -0.001755 +In 13.15929 4.40765 1.47158 -0.002417 -0.000293 -0.001365 +In 13.15929 1.47158 4.40765 -0.002417 -0.001365 -0.000293 +In 4.40765 13.15929 1.47158 -0.000293 -0.002417 -0.001365 +In 1.47158 13.15929 4.40765 -0.001365 -0.002417 -0.000293 +In 4.40765 1.47158 13.15929 -0.000293 -0.001365 -0.002417 +In 1.47158 4.40765 13.15929 -0.001365 -0.000293 -0.002417 +In 16.08329 16.08329 10.24752 0.000816 0.000816 -0.000669 +In 16.08329 10.24752 16.08329 0.000816 -0.000669 0.000816 +In 10.24752 16.08329 16.08329 -0.000669 0.000816 0.000816 +In 16.07247 7.33171 1.47564 -0.000672 -0.000821 -0.002449 +In 16.07247 1.47564 7.33171 -0.000672 -0.002449 -0.000821 +In 7.33171 16.07247 1.47564 -0.000821 -0.000672 -0.002449 +In 1.47564 16.07247 7.33171 -0.002449 -0.000672 -0.000821 +In 7.33171 1.47564 16.07247 -0.000821 -0.002449 -0.000672 +In 1.47564 7.33171 16.07247 -0.002449 -0.000821 -0.000672 +In 10.24209 1.46728 1.46728 -0.001045 -0.001515 -0.001515 +In 1.46728 10.24209 1.46728 -0.001515 -0.001045 -0.001515 +In 1.46728 1.46728 10.24209 -0.001515 -0.001515 -0.001045 +In 16.09434 16.09434 4.4033 -0.001415 -0.001415 0.000753 +In 16.09434 4.4033 16.09434 -0.001415 0.000753 -0.001415 +In 16.10071 13.16733 1.47635 -0.001365 -0.001219 -0.0006 +In 4.4033 16.09434 16.09434 0.000753 -0.001415 -0.001415 +In 13.16733 16.10071 1.47635 -0.001219 -0.001365 -0.0006 +In 16.10071 1.47635 13.16733 -0.001365 -0.0006 -0.001219 +In 13.16733 1.47635 16.10071 -0.001219 -0.0006 -0.001365 +In 1.47635 16.10071 13.16733 -0.0006 -0.001365 -0.001219 +In 1.47635 13.16733 16.10071 -0.0006 -0.001219 -0.001365 +In 4.39659 1.45793 1.45793 -0.000511 -0.001573 -0.001573 +In 1.45793 4.39659 1.45793 -0.001573 -0.000511 -0.001573 +In 1.45793 1.45793 4.39659 -0.001573 -0.001573 -0.000511 +In 16.10191 16.10191 16.10191 4.1e-5 4.1e-5 4.1e-5 +In 16.09292 1.46789 1.46789 -0.001568 7.9e-5 7.9e-5 +In 1.46789 16.09292 1.46789 7.9e-5 -0.001568 7.9e-5 +In 1.46789 1.46789 16.09292 7.9e-5 7.9e-5 -0.001568 +P 11.51833 11.51833 9.04583 0.023038 0.023038 -0.022338 +P 11.51833 9.04583 11.51833 0.023038 -0.022338 0.023038 +P 9.04583 11.51833 11.51833 -0.022338 0.023038 0.023038 +P 11.61649 8.78944 5.97485 0.008336 0.009812 0.004369 +P 11.61649 5.97485 8.78944 0.008336 0.004369 0.009812 +P 8.78944 11.61649 5.97485 0.009812 0.008336 0.004369 +P 8.78944 5.97485 11.61649 0.009812 0.004369 0.008336 +P 5.97485 11.61649 8.78944 0.004369 0.008336 0.009812 +P 5.97485 8.78944 11.61649 0.004369 0.009812 0.008336 +P 8.75314 5.87295 5.87295 -0.004566 -0.007056 -0.007056 +P 5.87295 8.75314 5.87295 -0.007056 -0.004566 -0.007056 +P 5.87295 5.87295 8.75314 -0.007056 -0.007056 -0.004566 +P 14.60881 8.79584 8.79584 -0.0114 0.004896 0.004896 +P 8.79584 14.60881 8.79584 0.004896 -0.0114 0.004896 +P 8.79584 8.79584 14.60881 0.004896 0.004896 -0.0114 +P 8.78038 8.78038 2.9415 0.00203 0.00203 -0.002307 +P 8.78038 2.9415 8.78038 0.00203 -0.002307 0.00203 +P 2.9415 8.78038 8.78038 -0.002307 0.00203 0.00203 +P 14.62727 11.72033 11.72033 -0.006068 -0.000698 -0.000698 +P 11.72033 14.62727 11.72033 -0.000698 -0.006068 -0.000698 +P 11.72033 11.72033 14.62727 -0.000698 -0.000698 -0.006068 +P 14.58515 11.68361 5.90291 0.001467 0.003087 0.001226 +P 11.68361 14.58515 5.90291 0.003087 0.001467 0.001226 +P 14.58515 5.90291 11.68361 0.001467 0.001226 0.003087 +P 11.68361 5.90291 14.58515 0.003087 0.001226 0.001467 +P 5.90291 14.58515 11.68361 0.001226 0.001467 0.003087 +P 5.90291 11.68361 14.58515 0.001226 0.003087 0.001467 +P 14.61405 5.87053 5.87053 0.000434 0.004325 0.004325 +P 11.70045 11.70045 2.94667 0.000911 0.000911 0.003629 +P 11.70045 2.94667 11.70045 0.000911 0.003629 0.000911 +P 5.87053 14.61405 5.87053 0.004325 0.000434 0.004325 +P 5.87053 5.87053 14.61405 0.004325 0.004325 0.000434 +P 2.94667 11.70045 11.70045 0.003629 0.000911 0.000911 +P 11.69739 5.87269 2.9441 0.001057 0.000161 0.002075 +P 11.69739 2.9441 5.87269 0.001057 0.002075 0.000161 +P 5.87269 11.69739 2.9441 0.000161 0.001057 0.002075 +P 2.9441 11.69739 5.87269 0.002075 0.001057 0.000161 +P 5.87269 2.9441 11.69739 0.000161 0.002075 0.001057 +P 2.9441 5.87269 11.69739 0.002075 0.000161 0.001057 +P 5.84117 5.84117 2.90764 0.002129 0.002129 0.000421 +P 5.84117 2.90764 5.84117 0.002129 0.000421 0.002129 +P 2.90764 5.84117 5.84117 0.000421 0.002129 0.002129 +P 14.60748 14.60748 8.80216 0.002169 0.002169 1.1e-5 +P 14.60748 8.80216 14.60748 0.002169 1.1e-5 0.002169 +P 8.80216 14.60748 14.60748 1.1e-5 0.002169 0.002169 +P 14.59486 8.77621 2.96796 0.003689 0.00278 0.002521 +P 14.59486 2.96796 8.77621 0.003689 0.002521 0.00278 +P 8.77621 14.59486 2.96796 0.00278 0.003689 0.002521 +P 8.77621 2.96796 14.59486 0.00278 0.002521 0.003689 +P 2.96796 14.59486 8.77621 0.002521 0.003689 0.00278 +P 2.96796 8.77621 14.59486 0.002521 0.00278 0.003689 +P 8.7804 2.93813 2.93813 9.9e-5 -0.00354 -0.00354 +P 2.93813 8.7804 2.93813 -0.00354 9.9e-5 -0.00354 +P 2.93813 2.93813 8.7804 -0.00354 -0.00354 9.9e-5 +P 17.55978 11.70555 8.78672 -0.00168 0.001639 0.000326 +P 17.55978 8.78672 11.70555 -0.00168 0.000326 0.001639 +P 11.70555 17.55978 8.78672 0.001639 -0.00168 0.000326 +P 8.78672 17.55978 11.70555 0.000326 -0.00168 0.001639 +P 11.70555 8.78672 17.55978 0.001639 0.000326 -0.00168 +P 8.78672 11.70555 17.55978 0.000326 0.001639 -0.00168 +P 17.55423 8.78232 5.86417 -0.003024 0.003287 0.000435 +P 17.55423 5.86417 8.78232 -0.003024 0.000435 0.003287 +P 8.78232 17.55423 5.86417 0.003287 -0.003024 0.000435 +P 5.86417 17.55423 8.78232 0.000435 -0.003024 0.003287 +P 8.78232 5.86417 17.55423 0.003287 0.000435 -0.003024 +P 5.86417 8.78232 17.55423 0.000435 0.003287 -0.003024 +P 14.64116 14.64116 14.64116 0.000455 0.000455 0.000455 +P 14.62859 14.62859 2.94137 0.000884 0.000884 0.003124 +P 14.62859 2.94137 14.62859 0.000884 0.003124 0.000884 +P 2.94137 14.62859 14.62859 0.003124 0.000884 0.000884 +P 14.62229 2.93105 2.93105 0.001777 0.001827 0.001827 +P 2.93105 14.62229 2.93105 0.001827 0.001777 0.001827 +P 2.93105 2.93105 14.62229 0.001827 0.001827 0.001777 +P 2.91829 2.91829 2.91829 0.001789 0.001789 0.001789 +P 0.01025 14.63487 11.70766 -0.000326 0.001747 -0.000723 +P 0.01025 11.70766 14.63487 -0.000326 -0.000723 0.001747 +P 14.63487 0.01025 11.70766 0.001747 -0.000326 -0.000723 +P 14.63487 11.70766 0.01025 0.001747 -0.000723 -0.000326 +P 11.70766 0.01025 14.63487 -0.000723 -0.000326 0.001747 +P 11.70766 14.63487 0.01025 -0.000723 0.001747 -0.000326 +P 17.5563 14.62166 5.86602 -0.000662 0.000755 0.002109 +P 14.62166 17.5563 5.86602 0.000755 -0.000662 0.002109 +P 17.5563 5.86602 14.62166 -0.000662 0.002109 0.000755 +P 14.62166 5.86602 17.5563 0.000755 0.002109 -0.000662 +P 17.55604 11.69652 2.94767 0.000244 0.001844 0.000196 +P 5.86602 17.5563 14.62166 0.002109 -0.000662 0.000755 +P 5.86602 14.62166 17.5563 0.002109 0.000755 -0.000662 +P 11.69652 17.55604 2.94767 0.001844 0.000244 0.000196 +P 17.55604 2.94767 11.69652 0.000244 0.000196 0.001844 +P 11.69652 2.94767 17.55604 0.001844 0.000196 0.000244 +P 17.54616 5.85655 2.92523 0.001854 0.002535 0.001117 +P 2.94767 17.55604 11.69652 0.000196 0.000244 0.001844 +P 17.54616 2.92523 5.85655 0.001854 0.001117 0.002535 +P 2.94767 11.69652 17.55604 0.000196 0.001844 0.000244 +P 5.85655 17.54616 2.92523 0.002535 0.001854 0.001117 +P 2.92523 17.54616 5.85655 0.001117 0.001854 0.002535 +P 5.85655 2.92523 17.54616 0.002535 0.001117 0.001854 +P 2.92523 5.85655 17.54616 0.001117 0.002535 0.001854 +P 17.5562 17.5562 8.78146 0.001951 0.001951 0.000407 +P 17.5562 8.78146 17.5562 0.001951 0.000407 0.001951 +P 8.78146 17.5562 17.5562 0.000407 0.001951 0.001951 +P 0.00427 0.00427 14.63033 0.002326 0.002326 0.001658 +P 0.00427 14.63033 0.00427 0.002326 0.001658 0.002326 +P 14.63033 0.00427 0.00427 0.001658 0.002326 0.002326 +P 17.5568 17.5568 2.92947 0.001593 0.001593 0.002849 +P 17.5568 2.92947 17.5568 0.001593 0.002849 0.001593 +P 2.92947 17.5568 17.5568 0.002849 0.001593 0.001593 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83523077 stress="-14.12097 1.16838 1.16838 1.16838 -14.12097 1.16838 1.16838 1.16838 -14.12097" pbc="T T T" +In 9.97801 7.45599 7.45599 0.004402 0.001348 0.001348 +In 7.45599 9.97801 7.45599 0.001348 0.004402 0.001348 +In 7.45599 7.45599 9.97801 0.001348 0.001348 0.004402 +In 13.06194 10.30988 7.44903 0.017638 -0.015356 -0.016863 +In 13.06194 7.44903 10.30988 0.017638 -0.016863 -0.015356 +In 10.30988 13.06194 7.44903 -0.015356 0.017638 -0.016863 +In 10.30988 7.44903 13.06194 -0.015356 -0.016863 0.017638 +In 7.44903 13.06194 10.30988 -0.016863 0.017638 -0.015356 +In 7.44903 10.30988 13.06194 -0.016863 -0.015356 0.017638 +In 10.241 10.241 4.42761 0.005448 0.005448 0.000665 +In 10.241 4.42761 10.241 0.005448 0.000665 0.005448 +In 4.42761 10.241 10.241 0.000665 0.005448 0.005448 +In 7.29921 7.29921 4.37414 0.00442 0.00442 -0.006181 +In 7.29921 4.37414 7.29921 0.00442 -0.006181 0.00442 +In 4.37414 7.29921 7.29921 -0.006181 0.00442 0.00442 +In 13.09447 13.09447 10.21244 0.011065 0.011065 0.009662 +In 13.09447 10.21244 13.09447 0.011065 0.009662 0.011065 +In 10.21244 13.09447 13.09447 0.009662 0.011065 0.011065 +In 13.10051 7.34394 4.46843 0.002047 0.005829 0.003114 +In 13.10051 4.46843 7.34394 0.002047 0.003114 0.005829 +In 7.34394 13.10051 4.46843 0.005829 0.002047 0.003114 +In 4.46843 13.10051 7.34394 0.003114 0.002047 0.005829 +In 7.34394 4.46843 13.10051 0.005829 0.003114 0.002047 +In 4.46843 7.34394 13.10051 0.003114 0.005829 0.002047 +In 10.23952 4.41332 4.41332 0.001393 -0.003672 -0.003672 +In 4.41332 10.23952 4.41332 -0.003672 0.001393 -0.003672 +In 4.41332 4.41332 10.23952 -0.003672 -0.003672 0.001393 +In 16.07623 10.25369 10.25369 -0.005279 0.007728 0.007728 +In 10.25369 16.07623 10.25369 0.007728 -0.005279 0.007728 +In 10.25369 10.25369 16.07623 0.007728 0.007728 -0.005279 +In 16.07492 7.33712 7.33712 -0.015135 0.01687 0.01687 +In 13.16387 13.16387 4.41944 0.001465 0.001465 -0.005649 +In 13.16387 4.41944 13.16387 0.001465 -0.005649 0.001465 +In 7.33712 16.07492 7.33712 0.01687 -0.015135 0.01687 +In 7.33712 7.33712 16.07492 0.01687 0.01687 -0.015135 +In 4.41944 13.16387 13.16387 -0.005649 0.001465 0.001465 +In 10.23882 7.32981 1.46466 0.008962 0.001256 -0.003523 +In 7.32981 10.23882 1.46466 0.001256 0.008962 -0.003523 +In 10.23882 1.46466 7.32981 0.008962 -0.003523 0.001256 +In 7.32981 1.46466 10.23882 0.001256 -0.003523 0.008962 +In 1.46466 10.23882 7.32981 -0.003523 0.008962 0.001256 +In 1.46466 7.32981 10.23882 -0.003523 0.001256 0.008962 +In 4.38177 4.38177 4.38177 0.001747 0.001747 0.001747 +In 16.07405 13.15815 7.32912 0.007174 0.004699 0.003295 +In 13.15815 16.07405 7.32912 0.004699 0.007174 0.003295 +In 16.07405 7.32912 13.15815 0.007174 0.003295 0.004699 +In 13.15815 7.32912 16.07405 0.004699 0.003295 0.007174 +In 7.32912 16.07405 13.15815 0.003295 0.007174 0.004699 +In 7.32912 13.15815 16.07405 0.003295 0.004699 0.007174 +In 16.06744 10.24572 4.4226 -0.000701 0.007177 -0.000754 +In 16.06744 4.4226 10.24572 -0.000701 -0.000754 0.007177 +In 10.24572 16.06744 4.4226 0.007177 -0.000701 -0.000754 +In 10.24572 4.4226 16.06744 0.007177 -0.000754 -0.000701 +In 4.4226 16.06744 10.24572 -0.000754 -0.000701 0.007177 +In 4.4226 10.24572 16.06744 -0.000754 0.007177 -0.000701 +In 13.1634 10.2444 1.47349 0.002839 0.004859 0.000186 +In 10.2444 13.1634 1.47349 0.004859 0.002839 0.000186 +In 13.1634 1.47349 10.2444 0.002839 0.000186 0.004859 +In 10.2444 1.47349 13.1634 0.004859 0.000186 0.002839 +In 1.47349 13.1634 10.2444 0.000186 0.002839 0.004859 +In 1.47349 10.2444 13.1634 0.000186 0.004859 0.002839 +In 7.32117 4.38834 1.45063 0.002585 0.00344 -0.00483 +In 7.32117 1.45063 4.38834 0.002585 -0.00483 0.00344 +In 4.38834 7.32117 1.45063 0.00344 0.002585 -0.00483 +In 4.38834 1.45063 7.32117 0.00344 -0.00483 0.002585 +In 1.45063 7.32117 4.38834 -0.00483 0.002585 0.00344 +In 1.45063 4.38834 7.32117 -0.00483 0.00344 0.002585 +In 16.09701 13.17004 13.17004 -0.007901 -0.006161 -0.006161 +In 13.17004 16.09701 13.17004 -0.006161 -0.007901 -0.006161 +In 13.17004 13.17004 16.09701 -0.006161 -0.006161 -0.007901 +In 16.07654 4.40097 4.40097 0.002445 0.005679 0.005679 +In 4.40097 16.07654 4.40097 0.005679 0.002445 0.005679 +In 4.40097 4.40097 16.07654 0.005679 0.005679 0.002445 +In 13.15872 4.40749 1.47114 0.005433 0.001502 0.001598 +In 13.15872 1.47114 4.40749 0.005433 0.001598 0.001502 +In 4.40749 13.15872 1.47114 0.001502 0.005433 0.001598 +In 1.47114 13.15872 4.40749 0.001598 0.005433 0.001502 +In 4.40749 1.47114 13.15872 0.001502 0.001598 0.005433 +In 1.47114 4.40749 13.15872 0.001598 0.001502 0.005433 +In 16.08337 16.08337 10.24692 0.002836 0.002836 0.001219 +In 16.08337 10.24692 16.08337 0.002836 0.001219 0.002836 +In 10.24692 16.08337 16.08337 0.001219 0.002836 0.002836 +In 16.0724 7.33159 1.47505 0.001746 0.003533 0.003337 +In 16.0724 1.47505 7.33159 0.001746 0.003337 0.003533 +In 7.33159 16.0724 1.47505 0.003533 0.001746 0.003337 +In 1.47505 16.0724 7.33159 0.003337 0.001746 0.003533 +In 7.33159 1.47505 16.0724 0.003533 0.003337 0.001746 +In 1.47505 7.33159 16.0724 0.003337 0.003533 0.001746 +In 10.24198 1.46721 1.46721 0.003713 -0.004023 -0.004023 +In 1.46721 10.24198 1.46721 -0.004023 0.003713 -0.004023 +In 1.46721 1.46721 10.24198 -0.004023 -0.004023 0.003713 +In 16.09395 16.09395 4.40372 0.005308 0.005308 -0.002232 +In 16.09395 4.40372 16.09395 0.005308 -0.002232 0.005308 +In 16.10058 13.16699 1.47663 -0.000973 0.004696 -0.005232 +In 4.40372 16.09395 16.09395 -0.002232 0.005308 0.005308 +In 13.16699 16.10058 1.47663 0.004696 -0.000973 -0.005232 +In 16.10058 1.47663 13.16699 -0.000973 -0.005232 0.004696 +In 13.16699 1.47663 16.10058 0.004696 -0.005232 -0.000973 +In 1.47663 16.10058 13.16699 -0.005232 -0.000973 0.004696 +In 1.47663 13.16699 16.10058 -0.005232 0.004696 -0.000973 +In 4.39662 1.4578 1.4578 0.000976 0.001146 0.001146 +In 1.4578 4.39662 1.4578 0.001146 0.000976 0.001146 +In 1.4578 1.4578 4.39662 0.001146 0.001146 0.000976 +In 16.10215 16.10215 16.10215 -0.001604 -0.001604 -0.001604 +In 16.09246 1.46812 1.46812 0.007797 -1.3e-5 -1.3e-5 +In 1.46812 16.09246 1.46812 -1.3e-5 0.007797 -1.3e-5 +In 1.46812 1.46812 16.09246 -1.3e-5 -1.3e-5 0.007797 +P 11.52583 11.52583 9.03642 0.000802 0.000802 0.008861 +P 11.52583 9.03642 11.52583 0.000802 0.008861 0.000802 +P 9.03642 11.52583 11.52583 0.008861 0.000802 0.000802 +P 11.61804 8.79142 5.97612 0.0049 -0.007659 -0.014824 +P 11.61804 5.97612 8.79142 0.0049 -0.014824 -0.007659 +P 8.79142 11.61804 5.97612 -0.007659 0.0049 -0.014824 +P 8.79142 5.97612 11.61804 -0.007659 -0.014824 0.0049 +P 5.97612 11.61804 8.79142 -0.014824 0.0049 -0.007659 +P 5.97612 8.79142 11.61804 -0.014824 -0.007659 0.0049 +P 8.75193 5.87161 5.87161 -0.00099 -0.014371 -0.014371 +P 5.87161 8.75193 5.87161 -0.014371 -0.00099 -0.014371 +P 5.87161 5.87161 8.75193 -0.014371 -0.014371 -0.00099 +P 14.6054 8.79737 8.79737 0.019615 -0.015872 -0.015872 +P 8.79737 14.6054 8.79737 -0.015872 0.019615 -0.015872 +P 8.79737 8.79737 14.6054 -0.015872 -0.015872 0.019615 +P 8.78094 8.78094 2.94099 -0.004577 -0.004577 0.000139 +P 8.78094 2.94099 8.78094 -0.004577 0.000139 -0.004577 +P 2.94099 8.78094 8.78094 0.000139 -0.004577 -0.004577 +P 14.62452 11.71979 11.71979 0.019962 0.001637 0.001637 +P 11.71979 14.62452 11.71979 0.001637 0.019962 0.001637 +P 11.71979 11.71979 14.62452 0.001637 0.001637 0.019962 +P 14.58467 11.68323 5.90388 0.016253 0.004326 -0.019045 +P 11.68323 14.58467 5.90388 0.004326 0.016253 -0.019045 +P 14.58467 5.90388 11.68323 0.016253 -0.019045 0.004326 +P 11.68323 5.90388 14.58467 0.004326 -0.019045 0.016253 +P 5.90388 14.58467 11.68323 -0.019045 0.016253 0.004326 +P 5.90388 11.68323 14.58467 -0.019045 0.004326 0.016253 +P 14.6141 5.87157 5.87157 -0.000618 -0.005182 -0.005182 +P 11.70055 11.70055 2.94755 -0.003512 -0.003512 0.00201 +P 11.70055 2.94755 11.70055 -0.003512 0.00201 -0.003512 +P 5.87157 14.6141 5.87157 -0.005182 -0.000618 -0.005182 +P 5.87157 5.87157 14.6141 -0.005182 -0.005182 -0.000618 +P 2.94755 11.70055 11.70055 0.00201 -0.003512 -0.003512 +P 11.69765 5.87256 2.94454 -0.002887 0.001193 -0.001253 +P 11.69765 2.94454 5.87256 -0.002887 -0.001253 0.001193 +P 5.87256 11.69765 2.94454 0.001193 -0.002887 -0.001253 +P 2.94454 11.69765 5.87256 -0.001253 -0.002887 0.001193 +P 5.87256 2.94454 11.69765 0.001193 -0.001253 -0.002887 +P 2.94454 5.87256 11.69765 -0.001253 0.001193 -0.002887 +P 5.84151 5.84151 2.90773 -0.002788 -0.002788 -0.001794 +P 5.84151 2.90773 5.84151 -0.002788 -0.001794 -0.002788 +P 2.90773 5.84151 5.84151 -0.001794 -0.002788 -0.002788 +P 14.60718 14.60718 8.80322 0.01171 0.01171 -0.008759 +P 14.60718 8.80322 14.60718 0.01171 -0.008759 0.01171 +P 8.80322 14.60718 14.60718 -0.008759 0.01171 0.01171 +P 14.59579 8.77671 2.96851 -0.002876 -0.00451 -0.004614 +P 14.59579 2.96851 8.77671 -0.002876 -0.004614 -0.00451 +P 8.77671 14.59579 2.96851 -0.00451 -0.002876 -0.004614 +P 8.77671 2.96851 14.59579 -0.00451 -0.004614 -0.002876 +P 2.96851 14.59579 8.77671 -0.004614 -0.002876 -0.00451 +P 2.96851 8.77671 14.59579 -0.004614 -0.00451 -0.002876 +P 8.78042 2.93707 2.93707 -0.002855 0.001667 0.001667 +P 2.93707 8.78042 2.93707 0.001667 -0.002855 0.001667 +P 2.93707 2.93707 8.78042 0.001667 0.001667 -0.002855 +P 17.55927 11.70595 8.78703 0.001162 -0.003654 -0.005026 +P 17.55927 8.78703 11.70595 0.001162 -0.005026 -0.003654 +P 11.70595 17.55927 8.78703 -0.003654 0.001162 -0.005026 +P 8.78703 17.55927 11.70595 -0.005026 0.001162 -0.003654 +P 11.70595 8.78703 17.55927 -0.003654 -0.005026 0.001162 +P 8.78703 11.70595 17.55927 -0.005026 -0.003654 0.001162 +P 17.55343 8.78291 5.86394 0.005327 -0.005252 0.000539 +P 17.55343 5.86394 8.78291 0.005327 0.000539 -0.005252 +P 8.78291 17.55343 5.86394 -0.005252 0.005327 0.000539 +P 5.86394 17.55343 8.78291 0.000539 0.005327 -0.005252 +P 8.78291 5.86394 17.55343 -0.005252 0.000539 0.005327 +P 5.86394 8.78291 17.55343 0.000539 -0.005252 0.005327 +P 14.64115 14.64115 14.64115 0.001517 0.001517 0.001517 +P 14.62885 14.62885 2.9418 -0.007058 -0.007058 0.005195 +P 14.62885 2.9418 14.62885 -0.007058 0.005195 -0.007058 +P 2.9418 14.62885 14.62885 0.005195 -0.007058 -0.007058 +P 14.62281 2.93123 2.93123 -0.008037 0.002242 0.002242 +P 2.93123 14.62281 2.93123 0.002242 -0.008037 0.002242 +P 2.93123 2.93123 14.62281 0.002242 0.002242 -0.008037 +P 2.9185 2.9185 2.9185 -0.001099 -0.001099 -0.001099 +P 0.00997 14.63549 11.70746 0.002412 -0.00689 -0.001521 +P 0.00997 11.70746 14.63549 0.002412 -0.001521 -0.00689 +P 14.63549 0.00997 11.70746 -0.00689 0.002412 -0.001521 +P 14.63549 11.70746 0.00997 -0.00689 -0.001521 0.002412 +P 11.70746 0.00997 14.63549 -0.001521 0.002412 -0.00689 +P 11.70746 14.63549 0.00997 -0.001521 -0.00689 0.002412 +P 17.55621 14.62201 5.86641 -0.005608 -0.010313 0.002286 +P 14.62201 17.55621 5.86641 -0.010313 -0.005608 0.002286 +P 17.55621 5.86641 14.62201 -0.005608 0.002286 -0.010313 +P 14.62201 5.86641 17.55621 -0.010313 0.002286 -0.005608 +P 17.55609 11.69664 2.94734 -0.000473 -0.001745 0.002881 +P 5.86641 17.55621 14.62201 0.002286 -0.005608 -0.010313 +P 5.86641 14.62201 17.55621 0.002286 -0.010313 -0.005608 +P 11.69664 17.55609 2.94734 -0.001745 -0.000473 0.002881 +P 17.55609 2.94734 11.69664 -0.000473 0.002881 -0.001745 +P 11.69664 2.94734 17.55609 -0.001745 0.002881 -0.000473 +P 17.54661 5.85716 2.92517 -0.004489 -0.003962 0.001189 +P 2.94734 17.55609 11.69664 0.002881 -0.000473 -0.001745 +P 17.54661 2.92517 5.85716 -0.004489 0.001189 -0.003962 +P 2.94734 11.69664 17.55609 0.002881 -0.001745 -0.000473 +P 5.85716 17.54661 2.92517 -0.003962 -0.004489 0.001189 +P 2.92517 17.54661 5.85716 0.001189 -0.004489 -0.003962 +P 5.85716 2.92517 17.54661 -0.003962 0.001189 -0.004489 +P 2.92517 5.85716 17.54661 0.001189 -0.003962 -0.004489 +P 17.55665 17.55665 8.78174 -0.002198 -0.002198 -0.0027 +P 17.55665 8.78174 17.55665 -0.002198 -0.0027 -0.002198 +P 8.78174 17.55665 17.55665 -0.0027 -0.002198 -0.002198 +P 0.00472 0.00472 14.63077 -0.000693 -0.000693 -0.005217 +P 0.00472 14.63077 0.00472 -0.000693 -0.005217 -0.000693 +P 14.63077 0.00472 0.00472 -0.005217 -0.000693 -0.000693 +P 17.55712 17.55712 2.92988 -0.003407 -0.003407 -0.000122 +P 17.55712 2.92988 17.55712 -0.003407 -0.000122 -0.003407 +P 2.92988 17.55712 17.55712 -0.000122 -0.003407 -0.003407 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83530897 stress="-14.14826 1.14759 1.14759 1.14759 -14.14826 1.14759 1.14759 1.14759 -14.14826" pbc="T T T" +In 9.97724 7.45717 7.45717 0.007497 -0.005612 -0.005612 +In 7.45717 9.97724 7.45717 -0.005612 0.007497 -0.005612 +In 7.45717 7.45717 9.97724 -0.005612 -0.005612 0.007497 +In 13.0615 10.30967 7.44946 0.018054 -0.013122 -0.017873 +In 13.0615 7.44946 10.30967 0.018054 -0.017873 -0.013122 +In 10.30967 13.0615 7.44946 -0.013122 0.018054 -0.017873 +In 10.30967 7.44946 13.0615 -0.013122 -0.017873 0.018054 +In 7.44946 13.0615 10.30967 -0.017873 0.018054 -0.013122 +In 7.44946 10.30967 13.0615 -0.017873 -0.013122 0.018054 +In 10.2412 10.2412 4.42743 0.003226 0.003226 0.001365 +In 10.2412 4.42743 10.2412 0.003226 0.001365 0.003226 +In 4.42743 10.2412 10.2412 0.001365 0.003226 0.003226 +In 7.29922 7.29922 4.37434 0.003181 0.003181 -0.006367 +In 7.29922 4.37434 7.29922 0.003181 -0.006367 0.003181 +In 4.37434 7.29922 7.29922 -0.006367 0.003181 0.003181 +In 13.09417 13.09417 10.21253 0.011345 0.011345 0.008039 +In 13.09417 10.21253 13.09417 0.011345 0.008039 0.011345 +In 10.21253 13.09417 13.09417 0.008039 0.011345 0.011345 +In 13.10048 7.34391 4.46845 0.00209 0.004357 0.002093 +In 13.10048 4.46845 7.34391 0.00209 0.002093 0.004357 +In 7.34391 13.10048 4.46845 0.004357 0.00209 0.002093 +In 4.46845 13.10048 7.34391 0.002093 0.00209 0.004357 +In 7.34391 4.46845 13.10048 0.004357 0.002093 0.00209 +In 4.46845 7.34391 13.10048 0.002093 0.004357 0.00209 +In 10.23965 4.41359 4.41359 0.000874 -0.004511 -0.004511 +In 4.41359 10.23965 4.41359 -0.004511 0.000874 -0.004511 +In 4.41359 4.41359 10.23965 -0.004511 -0.004511 0.000874 +In 16.07635 10.25385 10.25385 -0.005039 0.005033 0.005033 +In 10.25385 16.07635 10.25385 0.005033 -0.005039 0.005033 +In 10.25385 10.25385 16.07635 0.005033 0.005033 -0.005039 +In 16.07487 7.33713 7.33713 -0.012006 0.013099 0.013099 +In 13.16397 13.16397 4.41909 0.000317 0.000317 -0.00271 +In 13.16397 4.41909 13.16397 0.000317 -0.00271 0.000317 +In 7.33713 16.07487 7.33713 0.013099 -0.012006 0.013099 +In 7.33713 7.33713 16.07487 0.013099 0.013099 -0.012006 +In 4.41909 13.16397 13.16397 -0.00271 0.000317 0.000317 +In 10.23891 7.32995 1.46472 0.006742 0.000164 -0.003162 +In 7.32995 10.23891 1.46472 0.000164 0.006742 -0.003162 +In 10.23891 1.46472 7.32995 0.006742 -0.003162 0.000164 +In 7.32995 1.46472 10.23891 0.000164 -0.003162 0.006742 +In 1.46472 10.23891 7.32995 -0.003162 0.006742 0.000164 +In 1.46472 7.32995 10.23891 -0.003162 0.000164 0.006742 +In 4.38183 4.38183 4.38183 0.000802 0.000802 0.000802 +In 16.07445 13.15829 7.32907 0.003506 0.002758 0.003037 +In 13.15829 16.07445 7.32907 0.002758 0.003506 0.003037 +In 16.07445 7.32907 13.15829 0.003506 0.003037 0.002758 +In 13.15829 7.32907 16.07445 0.002758 0.003037 0.003506 +In 7.32907 16.07445 13.15829 0.003037 0.003506 0.002758 +In 7.32907 13.15829 16.07445 0.003037 0.002758 0.003506 +In 16.06741 10.24575 4.42265 -0.000145 0.004792 -0.001354 +In 16.06741 4.42265 10.24575 -0.000145 -0.001354 0.004792 +In 10.24575 16.06741 4.42265 0.004792 -0.000145 -0.001354 +In 10.24575 4.42265 16.06741 0.004792 -0.001354 -0.000145 +In 4.42265 16.06741 10.24575 -0.001354 -0.000145 0.004792 +In 4.42265 10.24575 16.06741 -0.001354 0.004792 -0.000145 +In 13.16344 10.24448 1.47338 0.001945 0.00357 0.000734 +In 10.24448 13.16344 1.47338 0.00357 0.001945 0.000734 +In 13.16344 1.47338 10.24448 0.001945 0.000734 0.00357 +In 10.24448 1.47338 13.16344 0.00357 0.000734 0.001945 +In 1.47338 13.16344 10.24448 0.000734 0.001945 0.00357 +In 1.47338 10.24448 13.16344 0.000734 0.00357 0.001945 +In 7.32123 4.38842 1.45059 0.00121 0.002091 -0.003773 +In 7.32123 1.45059 4.38842 0.00121 -0.003773 0.002091 +In 4.38842 7.32123 1.45059 0.002091 0.00121 -0.003773 +In 4.38842 1.45059 7.32123 0.002091 -0.003773 0.00121 +In 1.45059 7.32123 4.38842 -0.003773 0.00121 0.002091 +In 1.45059 4.38842 7.32123 -0.003773 0.002091 0.00121 +In 16.09709 13.17014 13.17014 -0.007232 -0.005686 -0.005686 +In 13.17014 16.09709 13.17014 -0.005686 -0.007232 -0.005686 +In 13.17014 13.17014 16.09709 -0.005686 -0.005686 -0.007232 +In 16.07659 4.40095 4.40095 0.001471 0.004628 0.004628 +In 4.40095 16.07659 4.40095 0.004628 0.001471 0.004628 +In 4.40095 4.40095 16.07659 0.004628 0.004628 0.001471 +In 13.15885 4.40753 1.47124 0.003506 0.00107 0.000845 +In 13.15885 1.47124 4.40753 0.003506 0.000845 0.00107 +In 4.40753 13.15885 1.47124 0.00107 0.003506 0.000845 +In 1.47124 13.15885 4.40753 0.000845 0.003506 0.00107 +In 4.40753 1.47124 13.15885 0.00107 0.000845 0.003506 +In 1.47124 4.40753 13.15885 0.000845 0.00107 0.003506 +In 16.08335 16.08335 10.24706 0.002478 0.002478 0.000414 +In 16.08335 10.24706 16.08335 0.002478 0.000414 0.002478 +In 10.24706 16.08335 16.08335 0.000414 0.002478 0.002478 +In 16.07241 7.33162 1.47519 0.001236 0.002499 0.001724 +In 16.07241 1.47519 7.33162 0.001236 0.001724 0.002499 +In 7.33162 16.07241 1.47519 0.002499 0.001236 0.001724 +In 1.47519 16.07241 7.33162 0.001724 0.001236 0.002499 +In 7.33162 1.47519 16.07241 0.002499 0.001724 0.001236 +In 1.47519 7.33162 16.07241 0.001724 0.002499 0.001236 +In 10.24201 1.46723 1.46723 0.002683 -0.003418 -0.003418 +In 1.46723 10.24201 1.46723 -0.003418 0.002683 -0.003418 +In 1.46723 1.46723 10.24201 -0.003418 -0.003418 0.002683 +In 16.09404 16.09404 4.40362 0.003503 0.003503 -0.001185 +In 16.09404 4.40362 16.09404 0.003503 -0.001185 0.003503 +In 16.10061 13.16707 1.47656 -0.001085 0.003151 -0.003925 +In 4.40362 16.09404 16.09404 -0.001185 0.003503 0.003503 +In 13.16707 16.10061 1.47656 0.003151 -0.001085 -0.003925 +In 16.10061 1.47656 13.16707 -0.001085 -0.003925 0.003151 +In 13.16707 1.47656 16.10061 0.003151 -0.003925 -0.001085 +In 1.47656 16.10061 13.16707 -0.003925 -0.001085 0.003151 +In 1.47656 13.16707 16.10061 -0.003925 0.003151 -0.001085 +In 4.39661 1.45783 1.45783 0.000715 0.000426 0.000426 +In 1.45783 4.39661 1.45783 0.000426 0.000715 0.000426 +In 1.45783 1.45783 4.39661 0.000426 0.000426 0.000715 +In 16.1021 16.1021 16.1021 -0.001024 -0.001024 -0.001024 +In 16.09257 1.46807 1.46807 0.005529 0.000177 0.000177 +In 1.46807 16.09257 1.46807 0.000177 0.005529 0.000177 +In 1.46807 1.46807 16.09257 0.000177 0.000177 0.005529 +P 11.52411 11.52411 9.03858 0.005941 0.005941 0.00172 +P 11.52411 9.03858 11.52411 0.005941 0.00172 0.005941 +P 9.03858 11.52411 11.52411 0.00172 0.005941 0.005941 +P 11.61769 8.79096 5.97583 0.00577 -0.003589 -0.010344 +P 11.61769 5.97583 8.79096 0.00577 -0.010344 -0.003589 +P 8.79096 11.61769 5.97583 -0.003589 0.00577 -0.010344 +P 8.79096 5.97583 11.61769 -0.003589 -0.010344 0.00577 +P 5.97583 11.61769 8.79096 -0.010344 0.00577 -0.003589 +P 5.97583 8.79096 11.61769 -0.010344 -0.003589 0.00577 +P 8.75221 5.87192 5.87192 -0.001711 -0.012652 -0.012652 +P 5.87192 8.75221 5.87192 -0.012652 -0.001711 -0.012652 +P 5.87192 5.87192 8.75221 -0.012652 -0.012652 -0.001711 +P 14.60619 8.79702 8.79702 0.012512 -0.011018 -0.011018 +P 8.79702 14.60619 8.79702 -0.011018 0.012512 -0.011018 +P 8.79702 8.79702 14.60619 -0.011018 -0.011018 0.012512 +P 8.78081 8.78081 2.94111 -0.003019 -0.003019 -0.000357 +P 8.78081 2.94111 8.78081 -0.003019 -0.000357 -0.003019 +P 2.94111 8.78081 8.78081 -0.000357 -0.003019 -0.003019 +P 14.62515 11.71992 11.71992 0.013976 0.001153 0.001153 +P 11.71992 14.62515 11.71992 0.001153 0.013976 0.001153 +P 11.71992 11.71992 14.62515 0.001153 0.001153 0.013976 +P 14.58478 11.68332 5.90365 0.012813 0.004046 -0.014207 +P 11.68332 14.58478 5.90365 0.004046 0.012813 -0.014207 +P 14.58478 5.90365 11.68332 0.012813 -0.014207 0.004046 +P 11.68332 5.90365 14.58478 0.004046 -0.014207 0.012813 +P 5.90365 14.58478 11.68332 -0.014207 0.012813 0.004046 +P 5.90365 11.68332 14.58478 -0.014207 0.004046 0.012813 +P 14.61409 5.87133 5.87133 -0.000317 -0.002918 -0.002918 +P 11.70053 11.70053 2.94735 -0.002447 -0.002447 0.002442 +P 11.70053 2.94735 11.70053 -0.002447 0.002442 -0.002447 +P 5.87133 14.61409 5.87133 -0.002918 -0.000317 -0.002918 +P 5.87133 5.87133 14.61409 -0.002918 -0.002918 -0.000317 +P 2.94735 11.70053 11.70053 0.002442 -0.002447 -0.002447 +P 11.69759 5.87259 2.94444 -0.001932 0.00099 -0.000443 +P 11.69759 2.94444 5.87259 -0.001932 -0.000443 0.00099 +P 5.87259 11.69759 2.94444 0.00099 -0.001932 -0.000443 +P 2.94444 11.69759 5.87259 -0.000443 -0.001932 0.00099 +P 5.87259 2.94444 11.69759 0.00099 -0.000443 -0.001932 +P 2.94444 5.87259 11.69759 -0.000443 0.00099 -0.001932 +P 5.84143 5.84143 2.90771 -0.001604 -0.001604 -0.001228 +P 5.84143 2.90771 5.84143 -0.001604 -0.001228 -0.001604 +P 2.90771 5.84143 5.84143 -0.001228 -0.001604 -0.001604 +P 14.60725 14.60725 8.80297 0.009507 0.009507 -0.006631 +P 14.60725 8.80297 14.60725 0.009507 -0.006631 0.009507 +P 8.80297 14.60725 14.60725 -0.006631 0.009507 0.009507 +P 14.59558 8.77659 2.96838 -0.001299 -0.002761 -0.002898 +P 14.59558 2.96838 8.77659 -0.001299 -0.002898 -0.002761 +P 8.77659 14.59558 2.96838 -0.002761 -0.001299 -0.002898 +P 8.77659 2.96838 14.59558 -0.002761 -0.002898 -0.001299 +P 2.96838 14.59558 8.77659 -0.002898 -0.001299 -0.002761 +P 2.96838 8.77659 14.59558 -0.002898 -0.002761 -0.001299 +P 8.78041 2.93731 2.93731 -0.002127 0.000527 0.000527 +P 2.93731 8.78041 2.93731 0.000527 -0.002127 0.000527 +P 2.93731 2.93731 8.78041 0.000527 0.000527 -0.002127 +P 17.55939 11.70586 8.78696 0.000527 -0.002394 -0.003744 +P 17.55939 8.78696 11.70586 0.000527 -0.003744 -0.002394 +P 11.70586 17.55939 8.78696 -0.002394 0.000527 -0.003744 +P 8.78696 17.55939 11.70586 -0.003744 0.000527 -0.002394 +P 11.70586 8.78696 17.55939 -0.002394 -0.003744 0.000527 +P 8.78696 11.70586 17.55939 -0.003744 -0.002394 0.000527 +P 17.55362 8.78278 5.864 0.003442 -0.003219 0.000575 +P 17.55362 5.864 8.78278 0.003442 0.000575 -0.003219 +P 8.78278 17.55362 5.864 -0.003219 0.003442 0.000575 +P 5.864 17.55362 8.78278 0.000575 0.003442 -0.003219 +P 8.78278 5.864 17.55362 -0.003219 0.000575 0.003442 +P 5.864 8.78278 17.55362 0.000575 -0.003219 0.003442 +P 14.64116 14.64116 14.64116 0.001304 0.001304 0.001304 +P 14.62879 14.62879 2.9417 -0.005156 -0.005156 0.004806 +P 14.62879 2.9417 14.62879 -0.005156 0.004806 -0.005156 +P 2.9417 14.62879 14.62879 0.004806 -0.005156 -0.005156 +P 14.62269 2.93119 2.93119 -0.005699 0.002187 0.002187 +P 2.93119 14.62269 2.93119 0.002187 -0.005699 0.002187 +P 2.93119 2.93119 14.62269 0.002187 0.002187 -0.005699 +P 2.91846 2.91846 2.91846 -0.000378 -0.000378 -0.000378 +P 0.01003 14.63534 11.70751 0.001831 -0.004837 -0.001305 +P 0.01003 11.70751 14.63534 0.001831 -0.001305 -0.004837 +P 14.63534 0.01003 11.70751 -0.004837 0.001831 -0.001305 +P 14.63534 11.70751 0.01003 -0.004837 -0.001305 0.001831 +P 11.70751 0.01003 14.63534 -0.001305 0.001831 -0.004837 +P 11.70751 14.63534 0.01003 -0.001305 -0.004837 0.001831 +P 17.55623 14.62193 5.86632 -0.004439 -0.00768 0.002302 +P 14.62193 17.55623 5.86632 -0.00768 -0.004439 0.002302 +P 17.55623 5.86632 14.62193 -0.004439 0.002302 -0.00768 +P 14.62193 5.86632 17.55623 -0.00768 0.002302 -0.004439 +P 17.55608 11.69661 2.94742 -0.000262 -0.000873 0.002314 +P 5.86632 17.55623 14.62193 0.002302 -0.004439 -0.00768 +P 5.86632 14.62193 17.55623 0.002302 -0.00768 -0.004439 +P 11.69661 17.55608 2.94742 -0.000873 -0.000262 0.002314 +P 17.55608 2.94742 11.69661 -0.000262 0.002314 -0.000873 +P 11.69661 2.94742 17.55608 -0.000873 0.002314 -0.000262 +P 17.54651 5.85702 2.92518 -0.002959 -0.002409 0.001214 +P 2.94742 17.55608 11.69661 0.002314 -0.000262 -0.000873 +P 17.54651 2.92518 5.85702 -0.002959 0.001214 -0.002409 +P 2.94742 11.69661 17.55608 0.002314 -0.000873 -0.000262 +P 5.85702 17.54651 2.92518 -0.002409 -0.002959 0.001214 +P 2.92518 17.54651 5.85702 0.001214 -0.002959 -0.002409 +P 5.85702 2.92518 17.54651 -0.002409 0.001214 -0.002959 +P 2.92518 5.85702 17.54651 0.001214 -0.002409 -0.002959 +P 17.55654 17.55654 8.78168 -0.00119 -0.00119 -0.001936 +P 17.55654 8.78168 17.55654 -0.00119 -0.001936 -0.00119 +P 8.78168 17.55654 17.55654 -0.001936 -0.00119 -0.00119 +P 0.00462 0.00462 14.63067 8.1e-5 8.1e-5 -0.003552 +P 0.00462 14.63067 0.00462 8.1e-5 -0.003552 8.1e-5 +P 14.63067 0.00462 0.00462 -0.003552 8.1e-5 8.1e-5 +P 17.55705 17.55705 2.92979 -0.002183 -0.002183 0.000639 +P 17.55705 2.92979 17.55705 -0.002183 0.000639 -0.002183 +P 2.92979 17.55705 17.55705 0.000639 -0.002183 -0.002183 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.8364218 stress="-14.1018 1.13242 1.13242 1.13242 -14.1018 1.13242 1.13242 1.13242 -14.1018" pbc="T T T" +In 9.97888 7.45516 7.45516 0.003153 -0.004424 -0.004424 +In 7.45516 9.97888 7.45516 -0.004424 0.003153 -0.004424 +In 7.45516 7.45516 9.97888 -0.004424 -0.004424 0.003153 +In 13.0636 10.30884 7.44739 0.009466 -0.004604 -0.008899 +In 13.0636 7.44739 10.30884 0.009466 -0.008899 -0.004604 +In 10.30884 13.0636 7.44739 -0.004604 0.009466 -0.008899 +In 10.30884 7.44739 13.0636 -0.004604 -0.008899 0.009466 +In 7.44739 13.0636 10.30884 -0.008899 0.009466 -0.004604 +In 7.44739 10.30884 13.0636 -0.008899 -0.004604 0.009466 +In 10.24121 10.24121 4.42778 0.000962 0.000962 -0.002349 +In 10.24121 4.42778 10.24121 0.000962 -0.002349 0.000962 +In 4.42778 10.24121 10.24121 -0.002349 0.000962 0.000962 +In 7.29947 7.29947 4.37355 0.000788 0.000788 -0.003738 +In 7.29947 4.37355 7.29947 0.000788 -0.003738 0.000788 +In 4.37355 7.29947 7.29947 -0.003738 0.000788 0.000788 +In 13.09551 13.09551 10.21309 0.008676 0.008676 0.004083 +In 13.09551 10.21309 13.09551 0.008676 0.004083 0.008676 +In 10.21309 13.09551 13.09551 0.004083 0.008676 0.008676 +In 13.10069 7.34432 4.4686 0.003037 -0.000481 -0.002037 +In 13.10069 4.4686 7.34432 0.003037 -0.002037 -0.000481 +In 7.34432 13.10069 4.4686 -0.000481 0.003037 -0.002037 +In 4.4686 13.10069 7.34432 -0.002037 0.003037 -0.000481 +In 7.34432 4.4686 13.10069 -0.000481 -0.002037 0.003037 +In 4.4686 7.34432 13.10069 -0.002037 -0.000481 0.003037 +In 10.23956 4.41286 4.41286 0.003268 -0.005249 -0.005249 +In 4.41286 10.23956 4.41286 -0.005249 0.003268 -0.005249 +In 4.41286 4.41286 10.23956 -0.005249 -0.005249 0.003268 +In 16.07577 10.25406 10.25406 0.002006 0.000575 0.000575 +In 10.25406 16.07577 10.25406 0.000575 0.002006 0.000575 +In 10.25406 10.25406 16.07577 0.000575 0.000575 0.002006 +In 16.07392 7.33822 7.33822 -0.000809 0.002279 0.002279 +In 13.16386 13.16386 4.41932 -0.000578 -0.000578 -0.004675 +In 13.16386 4.41932 13.16386 -0.000578 -0.004675 -0.000578 +In 7.33822 16.07392 7.33822 0.002279 -0.000809 0.002279 +In 7.33822 7.33822 16.07392 0.002279 0.002279 -0.000809 +In 4.41932 13.16386 13.16386 -0.004675 -0.000578 -0.000578 +In 10.23936 7.32978 1.46438 0.002784 -0.000553 -0.000341 +In 7.32978 10.23936 1.46438 -0.000553 0.002784 -0.000341 +In 10.23936 1.46438 7.32978 0.002784 -0.000341 -0.000553 +In 7.32978 1.46438 10.23936 -0.000553 -0.000341 0.002784 +In 1.46438 10.23936 7.32978 -0.000341 0.002784 -0.000553 +In 1.46438 7.32978 10.23936 -0.000341 -0.000553 0.002784 +In 4.38182 4.38182 4.38182 0.001598 0.001598 0.001598 +In 16.07422 13.15834 7.3294 0.005527 0.001132 0.001968 +In 13.15834 16.07422 7.3294 0.001132 0.005527 0.001968 +In 16.07422 7.3294 13.15834 0.005527 0.001968 0.001132 +In 13.15834 7.3294 16.07422 0.001132 0.001968 0.005527 +In 7.3294 16.07422 13.15834 0.001968 0.005527 0.001132 +In 7.3294 13.15834 16.07422 0.001968 0.001132 0.005527 +In 16.06744 10.24612 4.42247 0.00444 -0.001056 -0.003529 +In 16.06744 4.42247 10.24612 0.00444 -0.003529 -0.001056 +In 10.24612 16.06744 4.42247 -0.001056 0.00444 -0.003529 +In 10.24612 4.42247 16.06744 -0.001056 -0.003529 0.00444 +In 4.42247 16.06744 10.24612 -0.003529 0.00444 -0.001056 +In 4.42247 10.24612 16.06744 -0.003529 -0.001056 0.00444 +In 13.16355 10.24468 1.47358 -0.00027 0.000726 0.000667 +In 10.24468 13.16355 1.47358 0.000726 -0.00027 0.000667 +In 13.16355 1.47358 10.24468 -0.00027 0.000667 0.000726 +In 10.24468 1.47358 13.16355 0.000726 0.000667 -0.00027 +In 1.47358 13.16355 10.24468 0.000667 -0.00027 0.000726 +In 1.47358 10.24468 13.16355 0.000667 0.000726 -0.00027 +In 7.32125 4.38849 1.45032 0.00051 0.001594 -0.001707 +In 7.32125 1.45032 4.38849 0.00051 -0.001707 0.001594 +In 4.38849 7.32125 1.45032 0.001594 0.00051 -0.001707 +In 4.38849 1.45032 7.32125 0.001594 -0.001707 0.00051 +In 1.45032 7.32125 4.38849 -0.001707 0.00051 0.001594 +In 1.45032 4.38849 7.32125 -0.001707 0.001594 0.00051 +In 16.09638 13.16954 13.16954 0.00053 0.000318 0.000318 +In 13.16954 16.09638 13.16954 0.000318 0.00053 0.000318 +In 13.16954 13.16954 16.09638 0.000318 0.000318 0.00053 +In 16.07665 4.40136 4.40136 -0.000189 0.002197 0.002197 +In 4.40136 16.07665 4.40136 0.002197 -0.000189 0.002197 +In 4.40136 4.40136 16.07665 0.002197 0.002197 -0.000189 +In 13.15897 4.40757 1.47118 0.001442 0.002442 0.001238 +In 13.15897 1.47118 4.40757 0.001442 0.001238 0.002442 +In 4.40757 13.15897 1.47118 0.002442 0.001442 0.001238 +In 1.47118 13.15897 4.40757 0.001238 0.001442 0.002442 +In 4.40757 1.47118 13.15897 0.002442 0.001238 0.001442 +In 1.47118 4.40757 13.15897 0.001238 0.002442 0.001442 +In 16.08358 16.08358 10.24691 0.004127 0.004127 0.00291 +In 16.08358 10.24691 16.08358 0.004127 0.00291 0.004127 +In 10.24691 16.08358 16.08358 0.00291 0.004127 0.004127 +In 16.07249 7.3318 1.47516 -0.000466 -0.000618 0.000447 +In 16.07249 1.47516 7.3318 -0.000466 0.000447 -0.000618 +In 7.3318 16.07249 1.47516 -0.000618 -0.000466 0.000447 +In 1.47516 16.07249 7.3318 0.000447 -0.000466 -0.000618 +In 7.3318 1.47516 16.07249 -0.000618 0.000447 -0.000466 +In 1.47516 7.3318 16.07249 0.000447 -0.000618 -0.000466 +In 10.2422 1.46692 1.46692 0.001874 -0.001171 -0.001171 +In 1.46692 10.2422 1.46692 -0.001171 0.001874 -0.001171 +In 1.46692 1.46692 10.2422 -0.001171 -0.001171 0.001874 +In 16.09421 16.09421 4.40365 0.000304 0.000304 0.001482 +In 16.09421 4.40365 16.09421 0.000304 0.001482 0.000304 +In 16.10048 13.16723 1.47631 -0.001856 0.00136 -0.000255 +In 4.40365 16.09421 16.09421 0.001482 0.000304 0.000304 +In 13.16723 16.10048 1.47631 0.00136 -0.001856 -0.000255 +In 16.10048 1.47631 13.16723 -0.001856 -0.000255 0.00136 +In 13.16723 1.47631 16.10048 0.00136 -0.000255 -0.001856 +In 1.47631 16.10048 13.16723 -0.000255 -0.001856 0.00136 +In 1.47631 13.16723 16.10048 -0.000255 0.00136 -0.001856 +In 4.39668 1.45783 1.45783 0.001263 0.00104 0.00104 +In 1.45783 4.39668 1.45783 0.00104 0.001263 0.00104 +In 1.45783 1.45783 4.39668 0.00104 0.00104 0.001263 +In 16.10209 16.10209 16.10209 0.000594 0.000594 0.000594 +In 16.09289 1.46816 1.46816 0.001064 0.001746 0.001746 +In 1.46816 16.09289 1.46816 0.001746 0.001064 0.001746 +In 1.46816 1.46816 16.09289 0.001746 0.001746 0.001064 +P 11.52687 11.52687 9.03589 0.003996 0.003996 -0.003488 +P 11.52687 9.03589 11.52687 0.003996 -0.003488 0.003996 +P 9.03589 11.52687 11.52687 -0.003488 0.003996 0.003996 +P 11.61864 8.79126 5.97534 0.00081 -0.006321 -0.010282 +P 11.61864 5.97534 8.79126 0.00081 -0.010282 -0.006321 +P 8.79126 11.61864 5.97534 -0.006321 0.00081 -0.010282 +P 8.79126 5.97534 11.61864 -0.006321 -0.010282 0.00081 +P 5.97534 11.61864 8.79126 -0.010282 0.00081 -0.006321 +P 5.97534 8.79126 11.61864 -0.010282 -0.006321 0.00081 +P 8.7517 5.87045 5.87045 -0.000979 -0.006086 -0.006086 +P 5.87045 8.7517 5.87045 -0.006086 -0.000979 -0.006086 +P 5.87045 5.87045 8.7517 -0.006086 -0.006086 -0.000979 +P 14.60621 8.79655 8.79655 0.010972 -0.002336 -0.002336 +P 8.79655 14.60621 8.79655 -0.002336 0.010972 -0.002336 +P 8.79655 8.79655 14.60621 -0.002336 -0.002336 0.010972 +P 8.78073 8.78073 2.94092 0.001228 0.001228 -0.002742 +P 8.78073 2.94092 8.78073 0.001228 -0.002742 0.001228 +P 2.94092 8.78073 8.78073 -0.002742 0.001228 0.001228 +P 14.6255 11.71985 11.71985 0.007393 0.000945 0.000945 +P 11.71985 14.6255 11.71985 0.000945 0.007393 0.000945 +P 11.71985 11.71985 14.6255 0.000945 0.000945 0.007393 +P 14.58571 11.68355 5.90275 0.010568 0.0065 -0.010606 +P 11.68355 14.58571 5.90275 0.0065 0.010568 -0.010606 +P 14.58571 5.90275 11.68355 0.010568 -0.010606 0.0065 +P 11.68355 5.90275 14.58571 0.0065 -0.010606 0.010568 +P 5.90275 14.58571 11.68355 -0.010606 0.010568 0.0065 +P 5.90275 11.68355 14.58571 -0.010606 0.0065 0.010568 +P 14.61408 5.8714 5.8714 8.4e-5 0.000678 0.000678 +P 11.70035 11.70035 2.94782 -0.00146 -0.00146 -0.000279 +P 11.70035 2.94782 11.70035 -0.00146 -0.000279 -0.00146 +P 5.8714 14.61408 5.8714 0.000678 8.4e-5 0.000678 +P 5.8714 5.8714 14.61408 0.000678 0.000678 8.4e-5 +P 2.94782 11.70035 11.70035 -0.000279 -0.00146 -0.00146 +P 11.6975 5.87263 2.94454 0.000924 0.001086 -4.1e-5 +P 11.6975 2.94454 5.87263 0.000924 -4.1e-5 0.001086 +P 5.87263 11.6975 2.94454 0.001086 0.000924 -4.1e-5 +P 2.94454 11.6975 5.87263 -4.1e-5 0.000924 0.001086 +P 5.87263 2.94454 11.6975 0.001086 -4.1e-5 0.000924 +P 2.94454 5.87263 11.6975 -4.1e-5 0.001086 0.000924 +P 5.8414 5.8414 2.90764 -0.002246 -0.002246 -0.002844 +P 5.8414 2.90764 5.8414 -0.002246 -0.002844 -0.002246 +P 2.90764 5.8414 5.8414 -0.002844 -0.002246 -0.002246 +P 14.60796 14.60796 8.80273 0.007516 0.007516 -0.004467 +P 14.60796 8.80273 14.60796 0.007516 -0.004467 0.007516 +P 8.80273 14.60796 14.60796 -0.004467 0.007516 0.007516 +P 14.59575 8.77651 2.96831 -0.001539 -0.000749 -0.002513 +P 14.59575 2.96831 8.77651 -0.001539 -0.002513 -0.000749 +P 8.77651 14.59575 2.96831 -0.000749 -0.001539 -0.002513 +P 8.77651 2.96831 14.59575 -0.000749 -0.002513 -0.001539 +P 2.96831 14.59575 8.77651 -0.002513 -0.001539 -0.000749 +P 2.96831 8.77651 14.59575 -0.002513 -0.000749 -0.001539 +P 8.78024 2.93703 2.93703 -0.002434 -0.001924 -0.001924 +P 2.93703 8.78024 2.93703 -0.001924 -0.002434 -0.001924 +P 2.93703 2.93703 8.78024 -0.001924 -0.001924 -0.002434 +P 17.55928 11.70578 8.78674 -0.000723 -0.000962 0.0019 +P 17.55928 8.78674 11.70578 -0.000723 0.0019 -0.000962 +P 11.70578 17.55928 8.78674 -0.000962 -0.000723 0.0019 +P 8.78674 17.55928 11.70578 0.0019 -0.000723 -0.000962 +P 11.70578 8.78674 17.55928 -0.000962 0.0019 -0.000723 +P 8.78674 11.70578 17.55928 0.0019 -0.000962 -0.000723 +P 17.55367 8.78268 5.86398 -0.001035 -0.001964 0.002254 +P 17.55367 5.86398 8.78268 -0.001035 0.002254 -0.001964 +P 8.78268 17.55367 5.86398 -0.001964 -0.001035 0.002254 +P 5.86398 17.55367 8.78268 0.002254 -0.001035 -0.001964 +P 8.78268 5.86398 17.55367 -0.001964 0.002254 -0.001035 +P 5.86398 8.78268 17.55367 0.002254 -0.001964 -0.001035 +P 14.64126 14.64126 14.64126 -0.002091 -0.002091 -0.002091 +P 14.62843 14.62843 2.94224 -0.001806 -0.001806 0.000377 +P 14.62843 2.94224 14.62843 -0.001806 0.000377 -0.001806 +P 2.94224 14.62843 14.62843 0.000377 -0.001806 -0.001806 +P 14.62237 2.93142 2.93142 -0.000265 0.001131 0.001131 +P 2.93142 14.62237 2.93142 0.001131 -0.000265 0.001131 +P 2.93142 2.93142 14.62237 0.001131 0.001131 -0.000265 +P 2.91849 2.91849 2.91849 -0.001354 -0.001354 -0.001354 +P 0.0101 14.63512 11.70734 -0.001313 -0.004057 0.00097 +P 0.0101 11.70734 14.63512 -0.001313 0.00097 -0.004057 +P 14.63512 0.0101 11.70734 -0.004057 -0.001313 0.00097 +P 14.63512 11.70734 0.0101 -0.004057 0.00097 -0.001313 +P 11.70734 0.0101 14.63512 0.00097 -0.001313 -0.004057 +P 11.70734 14.63512 0.0101 0.00097 -0.004057 -0.001313 +P 17.55583 14.62139 5.86663 -0.001154 -0.0021 0.000933 +P 14.62139 17.55583 5.86663 -0.0021 -0.001154 0.000933 +P 17.55583 5.86663 14.62139 -0.001154 0.000933 -0.0021 +P 14.62139 5.86663 17.55583 -0.0021 0.000933 -0.001154 +P 17.55607 11.69657 2.94751 -0.000236 0.001756 -0.000985 +P 5.86663 17.55583 14.62139 0.000933 -0.001154 -0.0021 +P 5.86663 14.62139 17.55583 0.000933 -0.0021 -0.001154 +P 11.69657 17.55607 2.94751 0.001756 -0.000236 -0.000985 +P 17.55607 2.94751 11.69657 -0.000236 -0.000985 0.001756 +P 11.69657 2.94751 17.55607 0.001756 -0.000985 -0.000236 +P 17.54639 5.857 2.92527 -0.002859 -0.002223 -0.000504 +P 2.94751 17.55607 11.69657 -0.000985 -0.000236 0.001756 +P 17.54639 2.92527 5.857 -0.002859 -0.000504 -0.002223 +P 2.94751 11.69657 17.55607 -0.000985 0.001756 -0.000236 +P 5.857 17.54639 2.92527 -0.002223 -0.002859 -0.000504 +P 2.92527 17.54639 5.857 -0.000504 -0.002859 -0.002223 +P 5.857 2.92527 17.54639 -0.002223 -0.000504 -0.002859 +P 2.92527 5.857 17.54639 -0.000504 -0.002223 -0.002859 +P 17.55658 17.55658 8.7816 -0.001101 -0.001101 -0.001773 +P 17.55658 8.7816 17.55658 -0.001101 -0.001773 -0.001101 +P 8.7816 17.55658 17.55658 -0.001773 -0.001101 -0.001101 +P 0.00476 0.00476 14.6305 -0.000935 -0.000935 0.000272 +P 0.00476 14.6305 0.00476 -0.000935 0.000272 -0.000935 +P 14.6305 0.00476 0.00476 0.000272 -0.000935 -0.000935 +P 17.55696 17.55696 2.92997 -0.000751 -0.000751 -0.000603 +P 17.55696 2.92997 17.55696 -0.000751 -0.000603 -0.000751 +P 2.92997 17.55696 17.55696 -0.000603 -0.000751 -0.000751 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.46182118 stress="-10.21843 -0.13101 -0.13101 -0.13101 -10.21843 -0.13101 -0.13101 -0.13101 -10.21843" pbc="T T T" +In 10.58624 7.04425 7.04425 0.050579 -0.052286 -0.052286 +In 7.04425 10.58624 7.04425 -0.052286 0.050579 -0.052286 +In 7.04425 7.04425 10.58624 -0.052286 -0.052286 0.050579 +In 13.11655 10.3814 7.47445 -0.008453 -0.00876 -0.009516 +In 13.11655 7.47445 10.3814 -0.008453 -0.009516 -0.00876 +In 10.3814 13.11655 7.47445 -0.00876 -0.008453 -0.009516 +In 10.3814 7.47445 13.11655 -0.00876 -0.009516 -0.008453 +In 7.47445 13.11655 10.3814 -0.009516 -0.008453 -0.00876 +In 7.47445 10.3814 13.11655 -0.009516 -0.00876 -0.008453 +In 10.2328 10.2328 4.36246 0.009837 0.009837 0.012397 +In 10.2328 4.36246 10.2328 0.009837 0.012397 0.009837 +In 4.36246 10.2328 10.2328 0.012397 0.009837 0.009837 +In 7.33955 7.33955 4.34559 -0.007754 -0.007754 0.014209 +In 7.33955 4.34559 7.33955 -0.007754 0.014209 -0.007754 +In 4.34559 7.33955 7.33955 0.014209 -0.007754 -0.007754 +In 13.0626 13.0626 10.17672 -0.002023 -0.002023 0.001872 +In 13.0626 10.17672 13.0626 -0.002023 0.001872 -0.002023 +In 10.17672 13.0626 13.0626 0.001872 -0.002023 -0.002023 +In 13.20558 7.33083 4.37243 -0.016349 -0.002055 0.016197 +In 13.20558 4.37243 7.33083 -0.016349 0.016197 -0.002055 +In 7.33083 13.20558 4.37243 -0.002055 -0.016349 0.016197 +In 4.37243 13.20558 7.33083 0.016197 -0.016349 -0.002055 +In 7.33083 4.37243 13.20558 -0.002055 0.016197 -0.016349 +In 4.37243 7.33083 13.20558 0.016197 -0.002055 -0.016349 +In 10.26179 4.3604 4.3604 -0.004537 0.015 0.015 +In 4.3604 10.26179 4.3604 0.015 -0.004537 0.015 +In 4.3604 4.3604 10.26179 0.015 0.015 -0.004537 +In 16.06983 10.25463 10.25463 -0.000261 -0.00251 -0.00251 +In 10.25463 16.06983 10.25463 -0.00251 -0.000261 -0.00251 +In 10.25463 10.25463 16.06983 -0.00251 -0.00251 -0.000261 +In 16.07799 7.34296 7.34296 0.006534 -0.005875 -0.005875 +In 13.17791 13.17791 4.4148 -0.002773 -0.002773 -0.004953 +In 13.17791 4.4148 13.17791 -0.002773 -0.004953 -0.002773 +In 7.34296 16.07799 7.34296 -0.005875 0.006534 -0.005875 +In 7.34296 7.34296 16.07799 -0.005875 -0.005875 0.006534 +In 4.4148 13.17791 13.17791 -0.004953 -0.002773 -0.002773 +In 10.26497 7.3151 1.43744 -0.002553 0.000532 0.004358 +In 7.3151 10.26497 1.43744 0.000532 -0.002553 0.004358 +In 10.26497 1.43744 7.3151 -0.002553 0.004358 0.000532 +In 7.3151 1.43744 10.26497 0.000532 0.004358 -0.002553 +In 1.43744 10.26497 7.3151 0.004358 -0.002553 0.000532 +In 1.43744 7.3151 10.26497 0.004358 0.000532 -0.002553 +In 4.39322 4.39322 4.39322 0.00091 0.00091 0.00091 +In 16.08049 13.18237 7.32402 0.000599 -0.004887 0.000224 +In 13.18237 16.08049 7.32402 -0.004887 0.000599 0.000224 +In 16.08049 7.32402 13.18237 0.000599 0.000224 -0.004887 +In 13.18237 7.32402 16.08049 -0.004887 0.000224 0.000599 +In 7.32402 16.08049 13.18237 0.000224 0.000599 -0.004887 +In 7.32402 13.18237 16.08049 0.000224 -0.004887 0.000599 +In 16.08742 10.25926 4.41066 0.003509 -0.002342 -0.00455 +In 16.08742 4.41066 10.25926 0.003509 -0.00455 -0.002342 +In 10.25926 16.08742 4.41066 -0.002342 0.003509 -0.00455 +In 10.25926 4.41066 16.08742 -0.002342 -0.00455 0.003509 +In 4.41066 16.08742 10.25926 -0.00455 0.003509 -0.002342 +In 4.41066 10.25926 16.08742 -0.00455 -0.002342 0.003509 +In 13.16672 10.25335 1.45388 -0.000879 0.002154 0.004112 +In 10.25335 13.16672 1.45388 0.002154 -0.000879 0.004112 +In 13.16672 1.45388 10.25335 -0.000879 0.004112 0.002154 +In 10.25335 1.45388 13.16672 0.002154 0.004112 -0.000879 +In 1.45388 13.16672 10.25335 0.004112 -0.000879 0.002154 +In 1.45388 10.25335 13.16672 0.004112 0.002154 -0.000879 +In 7.32405 4.3978 1.45459 -0.004474 6.4e-5 0.005046 +In 7.32405 1.45459 4.3978 -0.004474 0.005046 6.4e-5 +In 4.3978 7.32405 1.45459 6.4e-5 -0.004474 0.005046 +In 4.3978 1.45459 7.32405 6.4e-5 0.005046 -0.004474 +In 1.45459 7.32405 4.3978 0.005046 -0.004474 6.4e-5 +In 1.45459 4.3978 7.32405 0.005046 6.4e-5 -0.004474 +In 16.06635 13.15325 13.15325 0.005188 0.003469 0.003469 +In 13.15325 16.06635 13.15325 0.003469 0.005188 0.003469 +In 13.15325 13.15325 16.06635 0.003469 0.003469 0.005188 +In 16.09809 4.39267 4.39267 -0.000185 0.002252 0.002252 +In 4.39267 16.09809 4.39267 0.002252 -0.000185 0.002252 +In 4.39267 4.39267 16.09809 0.002252 0.002252 -0.000185 +In 13.1783 4.39029 1.45927 -0.004673 0.004245 0.004621 +In 13.1783 1.45927 4.39029 -0.004673 0.004621 0.004245 +In 4.39029 13.1783 1.45927 0.004245 -0.004673 0.004621 +In 1.45927 13.1783 4.39029 0.004621 -0.004673 0.004245 +In 4.39029 1.45927 13.1783 0.004245 0.004621 -0.004673 +In 1.45927 4.39029 13.1783 0.004621 0.004245 -0.004673 +In 16.07134 16.07134 10.24358 0.002959 0.002959 -0.001851 +In 16.07134 10.24358 16.07134 0.002959 -0.001851 0.002959 +In 10.24358 16.07134 16.07134 -0.001851 0.002959 0.002959 +In 16.10383 7.31897 1.45707 -0.000581 -0.000671 0.002313 +In 16.10383 1.45707 7.31897 -0.000581 0.002313 -0.000671 +In 7.31897 16.10383 1.45707 -0.000671 -0.000581 0.002313 +In 1.45707 16.10383 7.31897 0.002313 -0.000581 -0.000671 +In 7.31897 1.45707 16.10383 -0.000671 0.002313 -0.000581 +In 1.45707 7.31897 16.10383 0.002313 -0.000671 -0.000581 +In 10.25575 1.45298 1.45298 -0.001943 0.002997 0.002997 +In 1.45298 10.25575 1.45298 0.002997 -0.001943 0.002997 +In 1.45298 1.45298 10.25575 0.002997 0.002997 -0.001943 +In 16.09714 16.09714 4.38917 0.000889 0.000889 0.001528 +In 16.09714 4.38917 16.09714 0.000889 0.001528 0.000889 +In 16.09242 13.17075 1.45901 0.003688 0.000539 0.002863 +In 4.38917 16.09714 16.09714 0.001528 0.000889 0.000889 +In 13.17075 16.09242 1.45901 0.000539 0.003688 0.002863 +In 16.09242 1.45901 13.17075 0.003688 0.002863 0.000539 +In 13.17075 1.45901 16.09242 0.000539 0.002863 0.003688 +In 1.45901 16.09242 13.17075 0.002863 0.003688 0.000539 +In 1.45901 13.17075 16.09242 0.002863 0.000539 0.003688 +In 4.39165 1.46457 1.46457 -0.000109 -2.0e-6 -2.0e-6 +In 1.46457 4.39165 1.46457 -2.0e-6 -0.000109 -2.0e-6 +In 1.46457 1.46457 4.39165 -2.0e-6 -2.0e-6 -0.000109 +In 16.0915 16.0915 16.0915 0.004123 0.004123 0.004123 +In 16.09839 1.46165 1.46165 -0.000725 0.002048 0.002048 +In 1.46165 16.09839 1.46165 0.002048 -0.000725 0.002048 +In 1.46165 1.46165 16.09839 0.002048 0.002048 -0.000725 +P 11.47436 11.47436 9.02137 0.070884 0.070884 -0.056267 +P 11.47436 9.02137 11.47436 0.070884 -0.056267 0.070884 +P 9.02137 11.47436 11.47436 -0.056267 0.070884 0.070884 +P 11.7708 8.86122 5.85423 -0.000679 -0.007345 -0.002625 +P 11.7708 5.85423 8.86122 -0.000679 -0.002625 -0.007345 +P 8.86122 11.7708 5.85423 -0.007345 -0.000679 -0.002625 +P 8.86122 5.85423 11.7708 -0.007345 -0.002625 -0.000679 +P 5.85423 11.7708 8.86122 -0.002625 -0.000679 -0.007345 +P 5.85423 8.86122 11.7708 -0.002625 -0.007345 -0.000679 +P 8.75892 5.84498 5.84498 0.011495 -0.007658 -0.007658 +P 5.84498 8.75892 5.84498 -0.007658 0.011495 -0.007658 +P 5.84498 5.84498 8.75892 -0.007658 -0.007658 0.011495 +P 14.61213 8.791 8.791 -0.002707 0.012677 0.012677 +P 8.791 14.61213 8.791 0.012677 -0.002707 0.012677 +P 8.791 8.791 14.61213 0.012677 0.012677 -0.002707 +P 8.78755 8.78755 2.88972 0.002121 0.002121 -0.003905 +P 8.78755 2.88972 8.78755 0.002121 -0.003905 0.002121 +P 2.88972 8.78755 8.78755 -0.003905 0.002121 0.002121 +P 14.59663 11.70437 11.70437 -0.003065 -0.006639 -0.006639 +P 11.70437 14.59663 11.70437 -0.006639 -0.003065 -0.006639 +P 11.70437 11.70437 14.59663 -0.006639 -0.006639 -0.003065 +P 14.61801 11.70011 5.8791 -0.007505 0.002778 0.012551 +P 11.70011 14.61801 5.8791 0.002778 -0.007505 0.012551 +P 14.61801 5.8791 11.70011 -0.007505 0.012551 0.002778 +P 11.70011 5.8791 14.61801 0.002778 0.012551 -0.007505 +P 5.8791 14.61801 11.70011 0.012551 -0.007505 0.002778 +P 5.8791 11.70011 14.61801 0.012551 0.002778 -0.007505 +P 14.63925 5.86153 5.86153 0.000463 -0.001261 -0.001261 +P 11.71386 11.71386 2.93677 0.001248 0.001248 -0.005193 +P 11.71386 2.93677 11.71386 0.001248 -0.005193 0.001248 +P 5.86153 14.63925 5.86153 -0.001261 0.000463 -0.001261 +P 5.86153 5.86153 14.63925 -0.001261 -0.001261 0.000463 +P 2.93677 11.71386 11.71386 -0.005193 0.001248 0.001248 +P 11.71504 5.86316 2.93046 0.005058 -0.001311 -0.004188 +P 11.71504 2.93046 5.86316 0.005058 -0.004188 -0.001311 +P 5.86316 11.71504 2.93046 -0.001311 0.005058 -0.004188 +P 2.93046 11.71504 5.86316 -0.004188 0.005058 -0.001311 +P 5.86316 2.93046 11.71504 -0.001311 -0.004188 0.005058 +P 2.93046 5.86316 11.71504 -0.004188 -0.001311 0.005058 +P 5.85745 5.85745 2.93036 0.000366 0.000366 -0.008035 +P 5.85745 2.93036 5.85745 0.000366 -0.008035 0.000366 +P 2.93036 5.85745 5.85745 -0.008035 0.000366 0.000366 +P 14.59851 14.59851 8.8043 -0.005923 -0.005923 0.002813 +P 14.59851 8.8043 14.59851 -0.005923 0.002813 -0.005923 +P 8.8043 14.59851 14.59851 0.002813 -0.005923 -0.005923 +P 14.64864 8.79932 2.91547 -0.000209 8.2e-5 7.8e-5 +P 14.64864 2.91547 8.79932 -0.000209 7.8e-5 8.2e-5 +P 8.79932 14.64864 2.91547 8.2e-5 -0.000209 7.8e-5 +P 8.79932 2.91547 14.64864 8.2e-5 7.8e-5 -0.000209 +P 2.91547 14.64864 8.79932 7.8e-5 -0.000209 8.2e-5 +P 2.91547 8.79932 14.64864 7.8e-5 8.2e-5 -0.000209 +P 8.7752 2.91684 2.91684 0.005431 -0.001068 -0.001068 +P 2.91684 8.7752 2.91684 -0.001068 0.005431 -0.001068 +P 2.91684 2.91684 8.7752 -0.001068 -0.001068 0.005431 +P 17.54889 11.71478 8.78815 -0.004504 0.000877 0.001454 +P 17.54889 8.78815 11.71478 -0.004504 0.001454 0.000877 +P 11.71478 17.54889 8.78815 0.000877 -0.004504 0.001454 +P 8.78815 17.54889 11.71478 0.001454 -0.004504 0.000877 +P 11.71478 8.78815 17.54889 0.000877 0.001454 -0.004504 +P 8.78815 11.71478 17.54889 0.001454 0.000877 -0.004504 +P 17.55328 8.78218 5.85931 -0.003636 0.001942 0.001695 +P 17.55328 5.85931 8.78218 -0.003636 0.001695 0.001942 +P 8.78218 17.55328 5.85931 0.001942 -0.003636 0.001695 +P 5.85931 17.55328 8.78218 0.001695 -0.003636 0.001942 +P 8.78218 5.85931 17.55328 0.001942 0.001695 -0.003636 +P 5.85931 8.78218 17.55328 0.001695 0.001942 -0.003636 +P 14.6314 14.6314 14.6314 -0.002237 -0.002237 -0.002237 +P 14.63264 14.63264 2.92829 -0.001896 -0.001896 0.003503 +P 14.63264 2.92829 14.63264 -0.001896 0.003503 -0.001896 +P 2.92829 14.63264 14.63264 0.003503 -0.001896 -0.001896 +P 14.63737 2.92877 2.92877 0.000998 -0.001657 -0.001657 +P 2.92877 14.63737 2.92877 -0.001657 0.000998 -0.001657 +P 2.92877 2.92877 14.63737 -0.001657 -0.001657 0.000998 +P 2.93111 2.93111 2.93111 -0.000243 -0.000243 -0.000243 +P 17.55272 14.62966 11.71353 -0.00451 -0.000562 0.000297 +P 17.55272 11.71353 14.62966 -0.00451 0.000297 -0.000562 +P 14.62966 17.55272 11.71353 -0.000562 -0.00451 0.000297 +P 14.62966 11.71353 17.55272 -0.000562 0.000297 -0.00451 +P 11.71353 17.55272 14.62966 0.000297 -0.00451 -0.000562 +P 11.71353 14.62966 17.55272 0.000297 -0.000562 -0.00451 +P 17.55978 14.63631 5.85842 -0.00449 0.000309 0.002199 +P 14.63631 17.55978 5.85842 0.000309 -0.00449 0.002199 +P 17.55978 5.85842 14.63631 -0.00449 0.002199 0.000309 +P 14.63631 5.85842 17.55978 0.000309 0.002199 -0.00449 +P 17.55704 11.70985 2.93228 -0.002966 0.000261 -0.002094 +P 5.85842 17.55978 14.63631 0.002199 -0.00449 0.000309 +P 5.85842 14.63631 17.55978 0.002199 0.000309 -0.00449 +P 11.70985 17.55704 2.93228 0.000261 -0.002966 -0.002094 +P 17.55704 2.93228 11.70985 -0.002966 -0.002094 0.000261 +P 11.70985 2.93228 17.55704 0.000261 -0.002094 -0.002966 +P 0.00255 5.85654 2.92987 -0.003001 0.000658 -0.002504 +P 2.93228 17.55704 11.70985 -0.002094 -0.002966 0.000261 +P 0.00255 2.92987 5.85654 -0.003001 -0.002504 0.000658 +P 2.93228 11.70985 17.55704 -0.002094 0.000261 -0.002966 +P 5.85654 0.00255 2.92987 0.000658 -0.003001 -0.002504 +P 2.92987 0.00255 5.85654 -0.002504 -0.003001 0.000658 +P 5.85654 2.92987 0.00255 0.000658 -0.002504 -0.003001 +P 2.92987 5.85654 0.00255 -0.002504 0.000658 -0.003001 +P 17.5509 17.5509 8.7914 -0.004473 -0.004473 0.005165 +P 17.5509 8.7914 17.5509 -0.004473 0.005165 -0.004473 +P 8.7914 17.5509 17.5509 0.005165 -0.004473 -0.004473 +P 17.56085 17.56085 14.63505 -0.001002 -0.001002 -0.000499 +P 17.56085 14.63505 17.56085 -0.001002 -0.000499 -0.001002 +P 14.63505 17.56085 17.56085 -0.000499 -0.001002 -0.001002 +P 0.00202 0.00202 2.92834 -0.000294 -0.000294 0.001342 +P 0.00202 2.92834 0.00202 -0.000294 0.001342 -0.000294 +P 2.92834 0.00202 0.00202 0.001342 -0.000294 -0.000294 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.46506685 stress="-10.15952 -0.14206 -0.14206 -0.14206 -10.15952 -0.14206 -0.14206 -0.14206 -10.15952" pbc="T T T" +In 10.58868 7.04173 7.04173 0.042718 -0.044783 -0.044783 +In 7.04173 10.58868 7.04173 -0.044783 0.042718 -0.044783 +In 7.04173 7.04173 10.58868 -0.044783 -0.044783 0.042718 +In 13.11614 10.38098 7.47399 0.003895 -0.010962 -0.012989 +In 13.11614 7.47399 10.38098 0.003895 -0.012989 -0.010962 +In 10.38098 13.11614 7.47399 -0.010962 0.003895 -0.012989 +In 10.38098 7.47399 13.11614 -0.010962 -0.012989 0.003895 +In 7.47399 13.11614 10.38098 -0.012989 0.003895 -0.010962 +In 7.47399 10.38098 13.11614 -0.012989 -0.010962 0.003895 +In 10.23328 10.23328 4.36306 0.005035 0.005035 0.003432 +In 10.23328 4.36306 10.23328 0.005035 0.003432 0.005035 +In 4.36306 10.23328 10.23328 0.003432 0.005035 0.005035 +In 7.33917 7.33917 4.34628 -0.002099 -0.002099 0.00435 +In 7.33917 4.34628 7.33917 -0.002099 0.00435 -0.002099 +In 4.34628 7.33917 7.33917 0.00435 -0.002099 -0.002099 +In 13.0625 13.0625 10.17681 0.010174 0.010174 0.006398 +In 13.0625 10.17681 13.0625 0.010174 0.006398 0.010174 +In 10.17681 13.0625 13.0625 0.006398 0.010174 0.010174 +In 13.20479 7.33073 4.37321 -0.005893 8.5e-5 0.005828 +In 13.20479 4.37321 7.33073 -0.005893 0.005828 8.5e-5 +In 7.33073 13.20479 4.37321 8.5e-5 -0.005893 0.005828 +In 4.37321 13.20479 7.33073 0.005828 -0.005893 8.5e-5 +In 7.33073 4.37321 13.20479 8.5e-5 0.005828 -0.005893 +In 4.37321 7.33073 13.20479 0.005828 8.5e-5 -0.005893 +In 10.26157 4.36112 4.36112 -0.000544 0.004804 0.004804 +In 4.36112 10.26157 4.36112 0.004804 -0.000544 0.004804 +In 4.36112 4.36112 10.26157 0.004804 0.004804 -0.000544 +In 16.06981 10.25451 10.25451 0.001101 0.000124 0.000124 +In 10.25451 16.06981 10.25451 0.000124 0.001101 0.000124 +In 10.25451 10.25451 16.06981 0.000124 0.000124 0.001101 +In 16.0783 7.34268 7.34268 0.000149 5.5e-5 5.5e-5 +In 13.17778 13.17778 4.41456 -0.001674 -0.001674 -0.000598 +In 13.17778 4.41456 13.17778 -0.001674 -0.000598 -0.001674 +In 7.34268 16.0783 7.34268 5.5e-5 0.000149 5.5e-5 +In 7.34268 7.34268 16.0783 5.5e-5 5.5e-5 0.000149 +In 4.41456 13.17778 13.17778 -0.000598 -0.001674 -0.001674 +In 10.26484 7.31512 1.43765 -0.00045 0.001589 0.000815 +In 7.31512 10.26484 1.43765 0.001589 -0.00045 0.000815 +In 10.26484 1.43765 7.31512 -0.00045 0.000815 0.001589 +In 7.31512 1.43765 10.26484 0.001589 0.000815 -0.00045 +In 1.43765 10.26484 7.31512 0.000815 -0.00045 0.001589 +In 1.43765 7.31512 10.26484 0.000815 0.001589 -0.00045 +In 4.39327 4.39327 4.39327 0.000153 0.000153 0.000153 +In 16.08052 13.18213 7.32403 -0.001791 -0.00159 0.002441 +In 13.18213 16.08052 7.32403 -0.00159 -0.001791 0.002441 +In 16.08052 7.32403 13.18213 -0.001791 0.002441 -0.00159 +In 13.18213 7.32403 16.08052 -0.00159 0.002441 -0.001791 +In 7.32403 16.08052 13.18213 0.002441 -0.001791 -0.00159 +In 7.32403 13.18213 16.08052 0.002441 -0.00159 -0.001791 +In 16.08759 10.25915 4.41044 -0.001509 0.001821 -0.000779 +In 16.08759 4.41044 10.25915 -0.001509 -0.000779 0.001821 +In 10.25915 16.08759 4.41044 0.001821 -0.001509 -0.000779 +In 10.25915 4.41044 16.08759 0.001821 -0.000779 -0.001509 +In 4.41044 16.08759 10.25915 -0.000779 -0.001509 0.001821 +In 4.41044 10.25915 16.08759 -0.000779 0.001821 -0.001509 +In 13.16668 10.25345 1.45408 0.001121 0.000213 0.000344 +In 10.25345 13.16668 1.45408 0.000213 0.001121 0.000344 +In 13.16668 1.45408 10.25345 0.001121 0.000344 0.000213 +In 10.25345 1.45408 13.16668 0.000213 0.000344 0.001121 +In 1.45408 13.16668 10.25345 0.000344 0.001121 0.000213 +In 1.45408 10.25345 13.16668 0.000344 0.000213 0.001121 +In 7.32384 4.39781 1.45483 -7.6e-5 -0.001586 0.000868 +In 7.32384 1.45483 4.39781 -7.6e-5 0.000868 -0.001586 +In 4.39781 7.32384 1.45483 -0.001586 -7.6e-5 0.000868 +In 4.39781 1.45483 7.32384 -0.001586 0.000868 -7.6e-5 +In 1.45483 7.32384 4.39781 0.000868 -7.6e-5 -0.001586 +In 1.45483 4.39781 7.32384 0.000868 -0.001586 -7.6e-5 +In 16.0666 13.15342 13.15342 0.000348 0.000411 0.000411 +In 13.15342 16.0666 13.15342 0.000411 0.000348 0.000411 +In 13.15342 13.15342 16.0666 0.000411 0.000411 0.000348 +In 16.09808 4.39278 4.39278 -0.000233 -3.9e-5 -3.9e-5 +In 4.39278 16.09808 4.39278 -3.9e-5 -0.000233 -3.9e-5 +In 4.39278 4.39278 16.09808 -3.9e-5 -3.9e-5 -0.000233 +In 13.17807 4.39049 1.45949 -0.000654 0.001305 0.000154 +In 13.17807 1.45949 4.39049 -0.000654 0.000154 0.001305 +In 4.39049 13.17807 1.45949 0.001305 -0.000654 0.000154 +In 1.45949 13.17807 4.39049 0.000154 -0.000654 0.001305 +In 4.39049 1.45949 13.17807 0.001305 0.000154 -0.000654 +In 1.45949 4.39049 13.17807 0.000154 0.001305 -0.000654 +In 16.07148 16.07148 10.24349 -0.001351 -0.001351 -0.002777 +In 16.07148 10.24349 16.07148 -0.001351 -0.002777 -0.001351 +In 10.24349 16.07148 16.07148 -0.002777 -0.001351 -0.001351 +In 16.1038 7.31894 1.45718 -0.001387 0.001362 -0.000481 +In 16.1038 1.45718 7.31894 -0.001387 -0.000481 0.001362 +In 7.31894 16.1038 1.45718 0.001362 -0.001387 -0.000481 +In 1.45718 16.1038 7.31894 -0.000481 -0.001387 0.001362 +In 7.31894 1.45718 16.1038 0.001362 -0.000481 -0.001387 +In 1.45718 7.31894 16.1038 -0.000481 0.001362 -0.001387 +In 10.25566 1.45313 1.45313 -0.000575 0.000223 0.000223 +In 1.45313 10.25566 1.45313 0.000223 -0.000575 0.000223 +In 1.45313 1.45313 10.25566 0.000223 0.000223 -0.000575 +In 16.09719 16.09719 4.38924 -6.9e-5 -6.9e-5 0.000976 +In 16.09719 4.38924 16.09719 -6.9e-5 0.000976 -6.9e-5 +In 16.09259 13.17078 1.45915 0.000405 0.000602 0.000969 +In 4.38924 16.09719 16.09719 0.000976 -6.9e-5 -6.9e-5 +In 13.17078 16.09259 1.45915 0.000602 0.000405 0.000969 +In 16.09259 1.45915 13.17078 0.000405 0.000969 0.000602 +In 13.17078 1.45915 16.09259 0.000602 0.000969 0.000405 +In 1.45915 16.09259 13.17078 0.000969 0.000405 0.000602 +In 1.45915 13.17078 16.09259 0.000969 0.000602 0.000405 +In 4.39164 1.46457 1.46457 -0.000132 -0.00043 -0.00043 +In 1.46457 4.39164 1.46457 -0.00043 -0.000132 -0.00043 +In 1.46457 1.46457 4.39164 -0.00043 -0.00043 -0.000132 +In 16.0917 16.0917 16.0917 0.001283 0.001283 0.001283 +In 16.09836 1.46174 1.46174 -0.000215 0.000539 0.000539 +In 1.46174 16.09836 1.46174 0.000539 -0.000215 0.000539 +In 1.46174 1.46174 16.09836 0.000539 0.000539 -0.000215 +P 11.47778 11.47778 9.01865 0.048839 0.048839 -0.044777 +P 11.47778 9.01865 11.47778 0.048839 -0.044777 0.048839 +P 9.01865 11.47778 11.47778 -0.044777 0.048839 0.048839 +P 11.77077 8.86087 5.85411 -0.000719 -0.003392 -0.001462 +P 11.77077 5.85411 8.86087 -0.000719 -0.001462 -0.003392 +P 8.86087 11.77077 5.85411 -0.003392 -0.000719 -0.001462 +P 8.86087 5.85411 11.77077 -0.003392 -0.001462 -0.000719 +P 5.85411 11.77077 8.86087 -0.001462 -0.000719 -0.003392 +P 5.85411 8.86087 11.77077 -0.001462 -0.003392 -0.000719 +P 8.75947 5.84461 5.84461 0.003633 -0.005078 -0.005078 +P 5.84461 8.75947 5.84461 -0.005078 0.003633 -0.005078 +P 5.84461 5.84461 8.75947 -0.005078 -0.005078 0.003633 +P 14.61199 8.79161 8.79161 -0.002816 0.003573 0.003573 +P 8.79161 14.61199 8.79161 0.003573 -0.002816 0.003573 +P 8.79161 8.79161 14.61199 0.003573 0.003573 -0.002816 +P 8.78765 8.78765 2.88954 0.001078 0.001078 0.006258 +P 8.78765 2.88954 8.78765 0.001078 0.006258 0.001078 +P 2.88954 8.78765 8.78765 0.006258 0.001078 0.001078 +P 14.59648 11.70405 11.70405 -0.000991 -0.002674 -0.002674 +P 11.70405 14.59648 11.70405 -0.002674 -0.000991 -0.002674 +P 11.70405 11.70405 14.59648 -0.002674 -0.002674 -0.000991 +P 14.61764 11.70025 5.8797 -0.003271 -0.002073 0.00281 +P 11.70025 14.61764 5.8797 -0.002073 -0.003271 0.00281 +P 14.61764 5.8797 11.70025 -0.003271 0.00281 -0.002073 +P 11.70025 5.8797 14.61764 -0.002073 0.00281 -0.003271 +P 5.8797 14.61764 11.70025 0.00281 -0.003271 -0.002073 +P 5.8797 11.70025 14.61764 0.00281 -0.002073 -0.003271 +P 14.63927 5.86147 5.86147 -0.001367 -7.0e-5 -7.0e-5 +P 11.71392 11.71392 2.93651 0.000453 0.000453 -0.001566 +P 11.71392 2.93651 11.71392 0.000453 -0.001566 0.000453 +P 5.86147 14.63927 5.86147 -7.0e-5 -0.001367 -7.0e-5 +P 5.86147 5.86147 14.63927 -7.0e-5 -7.0e-5 -0.001367 +P 2.93651 11.71392 11.71392 -0.001566 0.000453 0.000453 +P 11.71529 5.8631 2.93026 0.000396 0.000119 0.000341 +P 11.71529 2.93026 5.8631 0.000396 0.000341 0.000119 +P 5.8631 11.71529 2.93026 0.000119 0.000396 0.000341 +P 2.93026 11.71529 5.8631 0.000341 0.000396 0.000119 +P 5.8631 2.93026 11.71529 0.000119 0.000341 0.000396 +P 2.93026 5.8631 11.71529 0.000341 0.000119 0.000396 +P 5.85747 5.85747 2.92997 -0.00025 -0.00025 -0.001118 +P 5.85747 2.92997 5.85747 -0.00025 -0.001118 -0.00025 +P 2.92997 5.85747 5.85747 -0.001118 -0.00025 -0.00025 +P 14.59822 14.59822 8.80444 -0.00135 -0.00135 0.002794 +P 14.59822 8.80444 14.59822 -0.00135 0.002794 -0.00135 +P 8.80444 14.59822 14.59822 0.002794 -0.00135 -0.00135 +P 14.64863 8.79932 2.91547 -0.003823 -0.003405 0.003444 +P 14.64863 2.91547 8.79932 -0.003823 0.003444 -0.003405 +P 8.79932 14.64863 2.91547 -0.003405 -0.003823 0.003444 +P 8.79932 2.91547 14.64863 -0.003405 0.003444 -0.003823 +P 2.91547 14.64863 8.79932 0.003444 -0.003823 -0.003405 +P 2.91547 8.79932 14.64863 0.003444 -0.003405 -0.003823 +P 8.77546 2.91679 2.91679 0.004166 0.002577 0.002577 +P 2.91679 8.77546 2.91679 0.002577 0.004166 0.002577 +P 2.91679 2.91679 8.77546 0.002577 0.002577 0.004166 +P 17.54867 11.71482 8.78822 -0.000322 -0.00056 0.001021 +P 17.54867 8.78822 11.71482 -0.000322 0.001021 -0.00056 +P 11.71482 17.54867 8.78822 -0.00056 -0.000322 0.001021 +P 8.78822 17.54867 11.71482 0.001021 -0.000322 -0.00056 +P 11.71482 8.78822 17.54867 -0.00056 0.001021 -0.000322 +P 8.78822 11.71482 17.54867 0.001021 -0.00056 -0.000322 +P 17.5531 8.78227 5.85939 0.000293 0.000303 -0.000396 +P 17.5531 5.85939 8.78227 0.000293 -0.000396 0.000303 +P 8.78227 17.5531 5.85939 0.000303 0.000293 -0.000396 +P 5.85939 17.5531 8.78227 -0.000396 0.000293 0.000303 +P 8.78227 5.85939 17.5531 0.000303 -0.000396 0.000293 +P 5.85939 8.78227 17.5531 -0.000396 0.000303 0.000293 +P 14.63129 14.63129 14.63129 0.000151 0.000151 0.000151 +P 14.63255 14.63255 2.92846 -0.000647 -0.000647 0.002079 +P 14.63255 2.92846 14.63255 -0.000647 0.002079 -0.000647 +P 2.92846 14.63255 14.63255 0.002079 -0.000647 -0.000647 +P 14.63742 2.92869 2.92869 -0.000541 0.000278 0.000278 +P 2.92869 14.63742 2.92869 0.000278 -0.000541 0.000278 +P 2.92869 2.92869 14.63742 0.000278 0.000278 -0.000541 +P 2.9311 2.9311 2.9311 0.000272 0.000272 0.000272 +P 17.5525 14.62964 11.71355 -0.000695 0.000555 0.000436 +P 17.5525 11.71355 14.62964 -0.000695 0.000436 0.000555 +P 14.62964 17.5525 11.71355 0.000555 -0.000695 0.000436 +P 14.62964 11.71355 17.5525 0.000555 0.000436 -0.000695 +P 11.71355 17.5525 14.62964 0.000436 -0.000695 0.000555 +P 11.71355 14.62964 17.5525 0.000436 0.000555 -0.000695 +P 17.55956 14.63633 5.85853 -0.001705 -0.001131 0.001207 +P 14.63633 17.55956 5.85853 -0.001131 -0.001705 0.001207 +P 17.55956 5.85853 14.63633 -0.001705 0.001207 -0.001131 +P 14.63633 5.85853 17.55956 -0.001131 0.001207 -0.001705 +P 17.5569 11.70986 2.93218 0.000612 1.9e-5 -0.000521 +P 5.85853 17.55956 14.63633 0.001207 -0.001705 -0.001131 +P 5.85853 14.63633 17.55956 0.001207 -0.001131 -0.001705 +P 11.70986 17.5569 2.93218 1.9e-5 0.000612 -0.000521 +P 17.5569 2.93218 11.70986 0.000612 -0.000521 1.9e-5 +P 11.70986 2.93218 17.5569 1.9e-5 -0.000521 0.000612 +P 0.0024 5.85657 2.92974 -0.001014 0.000168 -0.000599 +P 2.93218 17.5569 11.70986 -0.000521 0.000612 1.9e-5 +P 0.0024 2.92974 5.85657 -0.001014 -0.000599 0.000168 +P 2.93218 11.70986 17.5569 -0.000521 1.9e-5 0.000612 +P 5.85657 0.0024 2.92974 0.000168 -0.001014 -0.000599 +P 2.92974 0.0024 5.85657 -0.000599 -0.001014 0.000168 +P 5.85657 2.92974 0.0024 0.000168 -0.000599 -0.001014 +P 2.92974 5.85657 0.0024 -0.000599 0.000168 -0.001014 +P 17.55068 17.55068 8.79164 -0.000771 -0.000771 0.001863 +P 17.55068 8.79164 17.55068 -0.000771 0.001863 -0.000771 +P 8.79164 17.55068 17.55068 0.001863 -0.000771 -0.000771 +P 17.5608 17.5608 14.63502 0.000503 0.000503 0.00027 +P 17.5608 14.63502 17.5608 0.000503 0.00027 0.000503 +P 14.63502 17.5608 17.5608 0.00027 0.000503 0.000503 +P 0.00201 0.00201 2.9284 -4.8e-5 -4.8e-5 0.000583 +P 0.00201 2.9284 0.00201 -4.8e-5 0.000583 -4.8e-5 +P 2.9284 0.00201 0.00201 0.000583 -4.8e-5 -4.8e-5 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.46780046 stress="-10.07155 -0.16053 -0.16053 -0.16053 -10.07155 -0.16053 -0.16053 -0.16053 -10.07155" pbc="T T T" +In 10.59294 7.03732 7.03732 0.029701 -0.032747 -0.032747 +In 7.03732 10.59294 7.03732 -0.032747 0.029701 -0.032747 +In 7.03732 7.03732 10.59294 -0.032747 -0.032747 0.029701 +In 13.11543 10.38024 7.47319 0.025244 -0.015153 -0.019003 +In 13.11543 7.47319 10.38024 0.025244 -0.019003 -0.015153 +In 10.38024 13.11543 7.47319 -0.015153 0.025244 -0.019003 +In 10.38024 7.47319 13.11543 -0.015153 -0.019003 0.025244 +In 7.47319 13.11543 10.38024 -0.019003 0.025244 -0.015153 +In 7.47319 10.38024 13.11543 -0.019003 -0.015153 0.025244 +In 10.2341 10.2341 4.3641 -0.002905 -0.002905 -0.011122 +In 10.2341 4.3641 10.2341 -0.002905 -0.011122 -0.002905 +In 4.3641 10.2341 10.2341 -0.011122 -0.002905 -0.002905 +In 7.33852 7.33852 4.34748 0.006962 0.006962 -0.010681 +In 7.33852 4.34748 7.33852 0.006962 -0.010681 0.006962 +In 4.34748 7.33852 7.33852 -0.010681 0.006962 0.006962 +In 13.06233 13.06233 10.17697 0.031353 0.031353 0.01493 +In 13.06233 10.17697 13.06233 0.031353 0.01493 0.031353 +In 10.17697 13.06233 13.06233 0.01493 0.031353 0.031353 +In 13.20341 7.33056 4.37458 0.010987 0.003568 -0.011102 +In 13.20341 4.37458 7.33056 0.010987 -0.011102 0.003568 +In 7.33056 13.20341 4.37458 0.003568 0.010987 -0.011102 +In 4.37458 13.20341 7.33056 -0.011102 0.010987 0.003568 +In 7.33056 4.37458 13.20341 0.003568 -0.011102 0.010987 +In 4.37458 7.33056 13.20341 -0.011102 0.003568 0.010987 +In 10.26119 4.36239 4.36239 0.005794 -0.011519 -0.011519 +In 4.36239 10.26119 4.36239 -0.011519 0.005794 -0.011519 +In 4.36239 4.36239 10.26119 -0.011519 -0.011519 0.005794 +In 16.06979 10.2543 10.2543 0.003629 0.004485 0.004485 +In 10.2543 16.06979 10.2543 0.004485 0.003629 0.004485 +In 10.2543 10.2543 16.06979 0.004485 0.004485 0.003629 +In 16.07885 7.34218 7.34218 -0.010283 0.009778 0.009778 +In 13.17755 13.17755 4.41414 0.000112 0.000112 0.006861 +In 13.17755 4.41414 13.17755 0.000112 0.006861 0.000112 +In 7.34218 16.07885 7.34218 0.009778 -0.010283 0.009778 +In 7.34218 7.34218 16.07885 0.009778 0.009778 -0.010283 +In 4.41414 13.17755 13.17755 0.006861 0.000112 0.000112 +In 10.26463 7.31517 1.43801 0.003056 0.003403 -0.00513 +In 7.31517 10.26463 1.43801 0.003403 0.003056 -0.00513 +In 10.26463 1.43801 7.31517 0.003056 -0.00513 0.003403 +In 7.31517 1.43801 10.26463 0.003403 -0.00513 0.003056 +In 1.43801 10.26463 7.31517 -0.00513 0.003056 0.003403 +In 1.43801 7.31517 10.26463 -0.00513 0.003403 0.003056 +In 4.39334 4.39334 4.39334 -0.00098 -0.00098 -0.00098 +In 16.08057 13.18172 7.32405 -0.006 0.004024 0.006263 +In 13.18172 16.08057 7.32405 0.004024 -0.006 0.006263 +In 16.08057 7.32405 13.18172 -0.006 0.006263 0.004024 +In 13.18172 7.32405 16.08057 0.004024 0.006263 -0.006 +In 7.32405 16.08057 13.18172 0.006263 -0.006 0.004024 +In 7.32405 13.18172 16.08057 0.006263 0.004024 -0.006 +In 16.08789 10.25895 4.41005 -0.010432 0.009106 0.005919 +In 16.08789 4.41005 10.25895 -0.010432 0.005919 0.009106 +In 10.25895 16.08789 4.41005 0.009106 -0.010432 0.005919 +In 10.25895 4.41005 16.08789 0.009106 0.005919 -0.010432 +In 4.41005 16.08789 10.25895 0.005919 -0.010432 0.009106 +In 4.41005 10.25895 16.08789 0.005919 0.009106 -0.010432 +In 13.16661 10.25364 1.45442 0.00438 -0.003154 -0.005767 +In 10.25364 13.16661 1.45442 -0.003154 0.00438 -0.005767 +In 13.16661 1.45442 10.25364 0.00438 -0.005767 -0.003154 +In 10.25364 1.45442 13.16661 -0.003154 -0.005767 0.00438 +In 1.45442 13.16661 10.25364 -0.005767 0.00438 -0.003154 +In 1.45442 10.25364 13.16661 -0.005767 -0.003154 0.00438 +In 7.32346 4.39781 1.45526 0.007339 -0.004379 -0.006048 +In 7.32346 1.45526 4.39781 0.007339 -0.006048 -0.004379 +In 4.39781 7.32346 1.45526 -0.004379 0.007339 -0.006048 +In 4.39781 1.45526 7.32346 -0.004379 -0.006048 0.007339 +In 1.45526 7.32346 4.39781 -0.006048 0.007339 -0.004379 +In 1.45526 4.39781 7.32346 -0.006048 -0.004379 0.007339 +In 16.06704 13.15371 13.15371 -0.007791 -0.004793 -0.004793 +In 13.15371 16.06704 13.15371 -0.004793 -0.007791 -0.004793 +In 13.15371 13.15371 16.06704 -0.004793 -0.004793 -0.007791 +In 16.09807 4.39297 4.39297 -0.000318 -0.004097 -0.004097 +In 4.39297 16.09807 4.39297 -0.004097 -0.000318 -0.004097 +In 4.39297 4.39297 16.09807 -0.004097 -0.004097 -0.000318 +In 13.17768 4.39085 1.45988 0.006077 -0.003634 -0.007431 +In 13.17768 1.45988 4.39085 0.006077 -0.007431 -0.003634 +In 4.39085 13.17768 1.45988 -0.003634 0.006077 -0.007431 +In 1.45988 13.17768 4.39085 -0.007431 0.006077 -0.003634 +In 4.39085 1.45988 13.17768 -0.003634 -0.007431 0.006077 +In 1.45988 4.39085 13.17768 -0.007431 -0.003634 0.006077 +In 16.07173 16.07173 10.24334 -0.008733 -0.008733 -0.004743 +In 16.07173 10.24334 16.07173 -0.008733 -0.004743 -0.008733 +In 10.24334 16.07173 16.07173 -0.004743 -0.008733 -0.008733 +In 16.10375 7.31888 1.45738 -0.002937 0.004688 -0.005096 +In 16.10375 1.45738 7.31888 -0.002937 -0.005096 0.004688 +In 7.31888 16.10375 1.45738 0.004688 -0.002937 -0.005096 +In 1.45738 16.10375 7.31888 -0.005096 -0.002937 0.004688 +In 7.31888 1.45738 16.10375 0.004688 -0.005096 -0.002937 +In 1.45738 7.31888 16.10375 -0.005096 0.004688 -0.002937 +In 10.2555 1.45338 1.45338 0.001544 -0.004251 -0.004251 +In 1.45338 10.2555 1.45338 -0.004251 0.001544 -0.004251 +In 1.45338 1.45338 10.2555 -0.004251 -0.004251 0.001544 +In 16.09726 16.09726 4.38937 -0.001779 -0.001779 7.4e-5 +In 16.09726 4.38937 16.09726 -0.001779 7.4e-5 -0.001779 +In 16.0929 13.17082 1.45939 -0.005159 0.000746 -0.002199 +In 4.38937 16.09726 16.09726 7.4e-5 -0.001779 -0.001779 +In 13.17082 16.0929 1.45939 0.000746 -0.005159 -0.002199 +In 16.0929 1.45939 13.17082 -0.005159 -0.002199 0.000746 +In 13.17082 1.45939 16.0929 0.000746 -0.002199 -0.005159 +In 1.45939 16.0929 13.17082 -0.002199 -0.005159 0.000746 +In 1.45939 13.17082 16.0929 -0.002199 0.000746 -0.005159 +In 4.39163 1.46457 1.46457 -0.000247 -0.00116 -0.00116 +In 1.46457 4.39163 1.46457 -0.00116 -0.000247 -0.00116 +In 1.46457 1.46457 4.39163 -0.00116 -0.00116 -0.000247 +In 16.09205 16.09205 16.09205 -0.003209 -0.003209 -0.003209 +In 16.0983 1.46192 1.46192 0.000654 -0.002105 -0.002105 +In 1.46192 16.0983 1.46192 -0.002105 0.000654 -0.002105 +In 1.46192 1.46192 16.0983 -0.002105 -0.002105 0.000654 +P 11.48375 11.48375 9.01391 0.010413 0.010413 -0.025023 +P 11.48375 9.01391 11.48375 0.010413 -0.025023 0.010413 +P 9.01391 11.48375 11.48375 -0.025023 0.010413 0.010413 +P 11.77071 8.86025 5.85389 -0.000748 0.00332 0.000469 +P 11.77071 5.85389 8.86025 -0.000748 0.000469 0.00332 +P 8.86025 11.77071 5.85389 0.00332 -0.000748 0.000469 +P 8.86025 5.85389 11.77071 0.00332 0.000469 -0.000748 +P 5.85389 11.77071 8.86025 0.000469 -0.000748 0.00332 +P 5.85389 8.86025 11.77071 0.000469 0.00332 -0.000748 +P 8.76044 5.84397 5.84397 -0.010031 -0.000677 -0.000677 +P 5.84397 8.76044 5.84397 -0.000677 -0.010031 -0.000677 +P 5.84397 5.84397 8.76044 -0.000677 -0.000677 -0.010031 +P 14.61177 8.79268 8.79268 -0.003155 -0.012234 -0.012234 +P 8.79268 14.61177 8.79268 -0.012234 -0.003155 -0.012234 +P 8.79268 8.79268 14.61177 -0.012234 -0.012234 -0.003155 +P 8.78783 8.78783 2.88921 -0.000741 -0.000741 0.023828 +P 8.78783 2.88921 8.78783 -0.000741 0.023828 -0.000741 +P 2.88921 8.78783 8.78783 0.023828 -0.000741 -0.000741 +P 14.59622 11.70349 11.70349 0.002501 0.004143 0.004143 +P 11.70349 14.59622 11.70349 0.004143 0.002501 0.004143 +P 11.70349 11.70349 14.59622 0.004143 0.004143 0.002501 +P 14.61701 11.70048 5.88076 0.004059 -0.010518 -0.014164 +P 11.70048 14.61701 5.88076 -0.010518 0.004059 -0.014164 +P 14.61701 5.88076 11.70048 0.004059 -0.014164 -0.010518 +P 11.70048 5.88076 14.61701 -0.010518 -0.014164 0.004059 +P 5.88076 14.61701 11.70048 -0.014164 0.004059 -0.010518 +P 5.88076 11.70048 14.61701 -0.014164 -0.010518 0.004059 +P 14.63931 5.86137 5.86137 -0.004598 0.00199 0.00199 +P 11.71403 11.71403 2.93608 -0.000934 -0.000934 0.004728 +P 11.71403 2.93608 11.71403 -0.000934 0.004728 -0.000934 +P 5.86137 14.63931 5.86137 0.00199 -0.004598 0.00199 +P 5.86137 5.86137 14.63931 0.00199 0.00199 -0.004598 +P 2.93608 11.71403 11.71403 0.004728 -0.000934 -0.000934 +P 11.71571 5.86299 2.9299 -0.007744 0.002636 0.008219 +P 11.71571 2.9299 5.86299 -0.007744 0.008219 0.002636 +P 5.86299 11.71571 2.9299 0.002636 -0.007744 0.008219 +P 2.9299 11.71571 5.86299 0.008219 -0.007744 0.002636 +P 5.86299 2.9299 11.71571 0.002636 0.008219 -0.007744 +P 2.9299 5.86299 11.71571 0.008219 0.002636 -0.007744 +P 5.8575 5.8575 2.92929 -0.001348 -0.001348 0.010925 +P 5.8575 2.92929 5.8575 -0.001348 0.010925 -0.001348 +P 2.92929 5.8575 5.8575 0.010925 -0.001348 -0.001348 +P 14.59773 14.59773 8.80468 0.006615 0.006615 0.002773 +P 14.59773 8.80468 14.59773 0.006615 0.002773 0.006615 +P 8.80468 14.59773 14.59773 0.002773 0.006615 0.006615 +P 14.64861 8.79933 2.91548 -0.010068 -0.009429 0.009219 +P 14.64861 2.91548 8.79933 -0.010068 0.009219 -0.009429 +P 8.79933 14.64861 2.91548 -0.009429 -0.010068 0.009219 +P 8.79933 2.91548 14.64861 -0.009429 0.009219 -0.010068 +P 2.91548 14.64861 8.79933 0.009219 -0.010068 -0.009429 +P 2.91548 8.79933 14.64861 0.009219 -0.009429 -0.010068 +P 8.77592 2.9167 2.9167 0.001916 0.008875 0.008875 +P 2.9167 8.77592 2.9167 0.008875 0.001916 0.008875 +P 2.9167 2.9167 8.77592 0.008875 0.008875 0.001916 +P 17.54829 11.7149 8.78834 0.006916 -0.003091 0.000253 +P 17.54829 8.78834 11.7149 0.006916 0.000253 -0.003091 +P 11.7149 17.54829 8.78834 -0.003091 0.006916 0.000253 +P 8.78834 17.54829 11.7149 0.000253 0.006916 -0.003091 +P 11.7149 8.78834 17.54829 -0.003091 0.000253 0.006916 +P 8.78834 11.7149 17.54829 0.000253 -0.003091 0.006916 +P 17.5528 8.78243 5.85954 0.007084 -0.002571 -0.004036 +P 17.5528 5.85954 8.78243 0.007084 -0.004036 -0.002571 +P 8.78243 17.5528 5.85954 -0.002571 0.007084 -0.004036 +P 5.85954 17.5528 8.78243 -0.004036 0.007084 -0.002571 +P 8.78243 5.85954 17.5528 -0.002571 -0.004036 0.007084 +P 5.85954 8.78243 17.5528 -0.004036 -0.002571 0.007084 +P 14.6311 14.6311 14.6311 0.004254 0.004254 0.004254 +P 14.63239 14.63239 2.92875 0.001494 0.001494 -0.000423 +P 14.63239 2.92875 14.63239 0.001494 -0.000423 0.001494 +P 2.92875 14.63239 14.63239 -0.000423 0.001494 0.001494 +P 14.63751 2.92855 2.92855 -0.003262 0.003626 0.003626 +P 2.92855 14.63751 2.92855 0.003626 -0.003262 0.003626 +P 2.92855 2.92855 14.63751 0.003626 0.003626 -0.003262 +P 2.93108 2.93108 2.93108 0.001137 0.001137 0.001137 +P 17.55212 14.62959 11.71357 0.005893 0.002459 0.00068 +P 17.55212 11.71357 14.62959 0.005893 0.00068 0.002459 +P 14.62959 17.55212 11.71357 0.002459 0.005893 0.00068 +P 14.62959 11.71357 17.55212 0.002459 0.00068 0.005893 +P 11.71357 17.55212 14.62959 0.00068 0.005893 0.002459 +P 11.71357 14.62959 17.55212 0.00068 0.002459 0.005893 +P 17.55918 14.63635 5.85871 0.00312 -0.00367 -0.000533 +P 14.63635 17.55918 5.85871 -0.00367 0.00312 -0.000533 +P 17.55918 5.85871 14.63635 0.00312 -0.000533 -0.00367 +P 14.63635 5.85871 17.55918 -0.00367 -0.000533 0.00312 +P 17.55665 11.70988 2.932 0.006814 -0.000444 0.002199 +P 5.85871 17.55918 14.63635 -0.000533 0.00312 -0.00367 +P 5.85871 14.63635 17.55918 -0.000533 -0.00367 0.00312 +P 11.70988 17.55665 2.932 -0.000444 0.006814 0.002199 +P 17.55665 2.932 11.70988 0.006814 0.002199 -0.000444 +P 11.70988 2.932 17.55665 -0.000444 0.002199 0.006814 +P 0.00215 5.85663 2.92953 0.00241 -0.0007 0.002701 +P 2.932 17.55665 11.70988 0.002199 0.006814 -0.000444 +P 0.00215 2.92953 5.85663 0.00241 0.002701 -0.0007 +P 2.932 11.70988 17.55665 0.002199 -0.000444 0.006814 +P 5.85663 0.00215 2.92953 -0.0007 0.00241 0.002701 +P 2.92953 0.00215 5.85663 0.002701 0.00241 -0.0007 +P 5.85663 2.92953 0.00215 -0.0007 0.002701 0.00241 +P 2.92953 5.85663 0.00215 0.002701 -0.0007 0.00241 +P 17.5503 17.5503 8.79208 0.005646 0.005646 -0.003874 +P 17.5503 8.79208 17.5503 0.005646 -0.003874 0.005646 +P 8.79208 17.5503 17.5503 -0.003874 0.005646 0.005646 +P 17.56072 17.56072 14.63498 0.003089 0.003089 0.001582 +P 17.56072 14.63498 17.56072 0.003089 0.001582 0.003089 +P 14.63498 17.56072 17.56072 0.001582 0.003089 0.003089 +P 0.00198 0.00198 2.92852 0.000359 0.000359 -0.000748 +P 0.00198 2.92852 0.00198 0.000359 -0.000748 0.000359 +P 2.92852 0.00198 0.00198 -0.000748 0.000359 0.000359 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47043232 stress="-10.02011 -0.15679 -0.15679 -0.15679 -10.02011 -0.15679 -0.15679 -0.15679 -10.02011" pbc="T T T" +In 10.59638 7.03363 7.03363 0.018185 -0.024549 -0.024549 +In 7.03363 10.59638 7.03363 -0.024549 0.018185 -0.024549 +In 7.03363 7.03363 10.59638 -0.024549 -0.024549 0.018185 +In 13.11682 10.37899 7.47167 0.016859 -0.008761 -0.013537 +In 13.11682 7.47167 10.37899 0.016859 -0.013537 -0.008761 +In 10.37899 13.11682 7.47167 -0.008761 0.016859 -0.013537 +In 10.37899 7.47167 13.11682 -0.008761 -0.013537 0.016859 +In 7.47167 13.11682 10.37899 -0.013537 0.016859 -0.008761 +In 7.47167 10.37899 13.11682 -0.013537 -0.008761 0.016859 +In 10.23421 10.23421 4.36375 -0.00227 -0.00227 -0.00558 +In 10.23421 4.36375 10.23421 -0.00227 -0.00558 -0.00227 +In 4.36375 10.23421 10.23421 -0.00558 -0.00227 -0.00227 +In 7.33874 7.33874 4.34721 0.002643 0.002643 -0.005579 +In 7.33874 4.34721 7.33874 0.002643 -0.005579 0.002643 +In 4.34721 7.33874 7.33874 -0.005579 0.002643 0.002643 +In 13.06431 13.06431 10.178 0.016753 0.016753 0.005457 +In 13.06431 10.178 13.06431 0.016753 0.005457 0.016753 +In 10.178 13.06431 13.06431 0.005457 0.016753 0.016753 +In 13.20364 7.33073 4.37434 0.005209 0.000155 -0.006169 +In 13.20364 4.37434 7.33073 0.005209 -0.006169 0.000155 +In 7.33073 13.20364 4.37434 0.000155 0.005209 -0.006169 +In 4.37434 13.20364 7.33073 -0.006169 0.005209 0.000155 +In 7.33073 4.37434 13.20364 0.000155 -0.006169 0.005209 +In 4.37434 7.33073 13.20364 -0.006169 0.000155 0.005209 +In 10.26143 4.36209 4.36209 0.002111 -0.007443 -0.007443 +In 4.36209 10.26143 4.36209 -0.007443 0.002111 -0.007443 +In 4.36209 4.36209 10.26143 -0.007443 -0.007443 0.002111 +In 16.07002 10.25452 10.25452 0.00097 0.000194 0.000194 +In 10.25452 16.07002 10.25452 0.000194 0.00097 0.000194 +In 10.25452 10.25452 16.07002 0.000194 0.000194 0.00097 +In 16.07838 7.34264 7.34264 -0.002332 0.003231 0.003231 +In 13.17747 13.17747 4.41444 -6.6e-5 -6.6e-5 0.003707 +In 13.17747 4.41444 13.17747 -6.6e-5 0.003707 -6.6e-5 +In 7.34264 16.07838 7.34264 0.003231 -0.002332 0.003231 +In 7.34264 7.34264 16.07838 0.003231 0.003231 -0.002332 +In 4.41444 13.17747 13.17747 0.003707 -6.6e-5 -6.6e-5 +In 10.26475 7.31541 1.43781 -0.002272 0.001249 0.001645 +In 7.31541 10.26475 1.43781 0.001249 -0.002272 0.001645 +In 10.26475 1.43781 7.31541 -0.002272 0.001645 0.001249 +In 7.31541 1.43781 10.26475 0.001249 0.001645 -0.002272 +In 1.43781 10.26475 7.31541 0.001645 -0.002272 0.001249 +In 1.43781 7.31541 10.26475 0.001645 0.001249 -0.002272 +In 4.39331 4.39331 4.39331 -0.000405 -0.000405 -0.000405 +In 16.0802 13.18184 7.32447 -0.003016 -0.001491 0.001123 +In 13.18184 16.0802 7.32447 -0.001491 -0.003016 0.001123 +In 16.0802 7.32447 13.18184 -0.003016 0.001123 -0.001491 +In 13.18184 7.32447 16.0802 -0.001491 0.001123 -0.003016 +In 7.32447 16.0802 13.18184 0.001123 -0.003016 -0.001491 +In 7.32447 13.18184 16.0802 0.001123 -0.001491 -0.003016 +In 16.08732 10.25947 4.4103 -0.002079 0.001823 1.6e-5 +In 16.08732 4.4103 10.25947 -0.002079 1.6e-5 0.001823 +In 10.25947 16.08732 4.4103 0.001823 -0.002079 1.6e-5 +In 10.25947 4.4103 16.08732 0.001823 1.6e-5 -0.002079 +In 4.4103 16.08732 10.25947 1.6e-5 -0.002079 0.001823 +In 4.4103 10.25947 16.08732 1.6e-5 0.001823 -0.002079 +In 13.16687 10.25349 1.45417 0.003128 -0.002167 -0.000321 +In 10.25349 13.16687 1.45417 -0.002167 0.003128 -0.000321 +In 13.16687 1.45417 10.25349 0.003128 -0.000321 -0.002167 +In 10.25349 1.45417 13.16687 -0.002167 -0.000321 0.003128 +In 1.45417 13.16687 10.25349 -0.000321 0.003128 -0.002167 +In 1.45417 10.25349 13.16687 -0.000321 -0.002167 0.003128 +In 7.32381 4.39753 1.45501 0.002739 -0.002032 7.0e-6 +In 7.32381 1.45501 4.39753 0.002739 7.0e-6 -0.002032 +In 4.39753 7.32381 1.45501 -0.002032 0.002739 7.0e-6 +In 4.39753 1.45501 7.32381 -0.002032 7.0e-6 0.002739 +In 1.45501 7.32381 4.39753 7.0e-6 0.002739 -0.002032 +In 1.45501 4.39753 7.32381 7.0e-6 -0.002032 0.002739 +In 16.06668 13.1535 13.1535 -0.001923 -0.00211 -0.00211 +In 13.1535 16.06668 13.1535 -0.00211 -0.001923 -0.00211 +In 13.1535 13.1535 16.06668 -0.00211 -0.00211 -0.001923 +In 16.09804 4.39277 4.39277 -0.000503 -0.000403 -0.000403 +In 4.39277 16.09804 4.39277 -0.000403 -0.000503 -0.000403 +In 4.39277 4.39277 16.09804 -0.000403 -0.000403 -0.000503 +In 13.17793 4.39074 1.45953 0.000764 -0.000378 -0.001143 +In 13.17793 1.45953 4.39074 0.000764 -0.001143 -0.000378 +In 4.39074 13.17793 1.45953 -0.000378 0.000764 -0.001143 +In 1.45953 13.17793 4.39074 -0.001143 0.000764 -0.000378 +In 4.39074 1.45953 13.17793 -0.000378 -0.001143 0.000764 +In 1.45953 4.39074 13.17793 -0.001143 -0.000378 0.000764 +In 16.07125 16.07125 10.24297 -0.000348 -0.000348 -0.000741 +In 16.07125 10.24297 16.07125 -0.000348 -0.000741 -0.000348 +In 10.24297 16.07125 16.07125 -0.000741 -0.000348 -0.000348 +In 16.10354 7.31917 1.45712 -0.001778 0.002413 -0.000219 +In 16.10354 1.45712 7.31917 -0.001778 -0.000219 0.002413 +In 7.31917 16.10354 1.45712 0.002413 -0.001778 -0.000219 +In 1.45712 16.10354 7.31917 -0.000219 -0.001778 0.002413 +In 7.31917 1.45712 16.10354 0.002413 -0.000219 -0.001778 +In 1.45712 7.31917 16.10354 -0.000219 0.002413 -0.001778 +In 10.25554 1.45319 1.45319 -0.000688 0.000508 0.000508 +In 1.45319 10.25554 1.45319 0.000508 -0.000688 0.000508 +In 1.45319 1.45319 10.25554 0.000508 0.000508 -0.000688 +In 16.09717 16.09717 4.38942 -0.000343 -0.000343 0.000805 +In 16.09717 4.38942 16.09717 -0.000343 0.000805 -0.000343 +In 16.09268 13.17089 1.45934 -0.000298 0.000151 0.000507 +In 4.38942 16.09717 16.09717 0.000805 -0.000343 -0.000343 +In 13.17089 16.09268 1.45934 0.000151 -0.000298 0.000507 +In 16.09268 1.45934 13.17089 -0.000298 0.000507 0.000151 +In 13.17089 1.45934 16.09268 0.000151 0.000507 -0.000298 +In 1.45934 16.09268 13.17089 0.000507 -0.000298 0.000151 +In 1.45934 13.17089 16.09268 0.000507 0.000151 -0.000298 +In 4.39161 1.46449 1.46449 0.000353 0.000226 0.000226 +In 1.46449 4.39161 1.46449 0.000226 0.000353 0.000226 +In 1.46449 1.46449 4.39161 0.000226 0.000226 0.000353 +In 16.09197 16.09197 16.09197 5.0e-5 5.0e-5 5.0e-5 +In 16.09832 1.46184 1.46184 0.000214 0.000514 0.000514 +In 1.46184 16.09832 1.46184 0.000514 0.000214 0.000514 +In 1.46184 1.46184 16.09832 0.000514 0.000514 0.000214 +P 11.48654 11.48654 9.01061 0.010826 0.010826 -0.014324 +P 11.48654 9.01061 11.48654 0.010826 -0.014324 0.010826 +P 9.01061 11.48654 11.48654 -0.014324 0.010826 0.010826 +P 11.77064 8.86024 5.85384 0.002277 0.001336 -0.006071 +P 11.77064 5.85384 8.86024 0.002277 -0.006071 0.001336 +P 8.86024 11.77064 5.85384 0.001336 0.002277 -0.006071 +P 8.86024 5.85384 11.77064 0.001336 -0.006071 0.002277 +P 5.85384 11.77064 8.86024 -0.006071 0.002277 0.001336 +P 5.85384 8.86024 11.77064 -0.006071 0.001336 0.002277 +P 8.76013 5.84369 5.84369 -0.006808 -0.003333 -0.003333 +P 5.84369 8.76013 5.84369 -0.003333 -0.006808 -0.003333 +P 5.84369 5.84369 8.76013 -0.003333 -0.003333 -0.006808 +P 14.61148 8.79226 8.79226 0.003626 -0.005148 -0.005148 +P 8.79226 14.61148 8.79226 -0.005148 0.003626 -0.005148 +P 8.79226 8.79226 14.61148 -0.005148 -0.005148 0.003626 +P 8.78785 8.78785 2.89064 0.000984 0.000984 0.006785 +P 8.78785 2.89064 8.78785 0.000984 0.006785 0.000984 +P 2.89064 8.78785 8.78785 0.006785 0.000984 0.000984 +P 14.5963 11.70357 11.70357 0.005552 0.004409 0.004409 +P 11.70357 14.5963 11.70357 0.004409 0.005552 0.004409 +P 11.70357 11.70357 14.5963 0.004409 0.004409 0.005552 +P 14.61705 11.69988 5.88021 0.00663 -0.000493 -0.009628 +P 11.69988 14.61705 5.88021 -0.000493 0.00663 -0.009628 +P 14.61705 5.88021 11.69988 0.00663 -0.009628 -0.000493 +P 11.69988 5.88021 14.61705 -0.000493 -0.009628 0.00663 +P 5.88021 14.61705 11.69988 -0.009628 0.00663 -0.000493 +P 5.88021 11.69988 14.61705 -0.009628 -0.000493 0.00663 +P 14.63903 5.86146 5.86146 -0.000988 0.001306 0.001306 +P 11.71401 11.71401 2.93623 0.000464 0.000464 0.000152 +P 11.71401 2.93623 11.71401 0.000464 0.000152 0.000464 +P 5.86146 14.63903 5.86146 0.001306 -0.000988 0.001306 +P 5.86146 5.86146 14.63903 0.001306 0.001306 -0.000988 +P 2.93623 11.71401 11.71401 0.000152 0.000464 0.000464 +P 11.71536 5.86312 2.93031 -0.002131 0.001496 0.001695 +P 11.71536 2.93031 5.86312 -0.002131 0.001695 0.001496 +P 5.86312 11.71536 2.93031 0.001496 -0.002131 0.001695 +P 2.93031 11.71536 5.86312 0.001695 -0.002131 0.001496 +P 5.86312 2.93031 11.71536 0.001496 0.001695 -0.002131 +P 2.93031 5.86312 11.71536 0.001695 0.001496 -0.002131 +P 5.85742 5.85742 2.92976 8.1e-5 8.1e-5 0.002978 +P 5.85742 2.92976 5.85742 8.1e-5 0.002978 8.1e-5 +P 2.92976 5.85742 5.85742 0.002978 8.1e-5 8.1e-5 +P 14.59798 14.59798 8.80494 0.008396 0.008396 -0.001369 +P 14.59798 8.80494 14.59798 0.008396 -0.001369 0.008396 +P 8.80494 14.59798 14.59798 -0.001369 0.008396 0.008396 +P 14.64795 8.79872 2.91608 -0.00159 -0.001882 0.001791 +P 14.64795 2.91608 8.79872 -0.00159 0.001791 -0.001882 +P 8.79872 14.64795 2.91608 -0.001882 -0.00159 0.001791 +P 8.79872 2.91608 14.64795 -0.001882 0.001791 -0.00159 +P 2.91608 14.64795 8.79872 0.001791 -0.00159 -0.001882 +P 2.91608 8.79872 14.64795 0.001791 -0.001882 -0.00159 +P 8.7762 2.91724 2.91724 0.00133 0.000887 0.000887 +P 2.91724 8.7762 2.91724 0.000887 0.00133 0.000887 +P 2.91724 2.91724 8.7762 0.000887 0.000887 0.00133 +P 17.54861 11.71472 8.7884 0.001422 -0.000139 0.000679 +P 17.54861 8.7884 11.71472 0.001422 0.000679 -0.000139 +P 11.71472 17.54861 8.7884 -0.000139 0.001422 0.000679 +P 8.7884 17.54861 11.71472 0.000679 0.001422 -0.000139 +P 11.71472 8.7884 17.54861 -0.000139 0.000679 0.001422 +P 8.7884 11.71472 17.54861 0.000679 -0.000139 0.001422 +P 17.55315 8.78233 5.85932 0.000293 0.000633 -0.000732 +P 17.55315 5.85932 8.78233 0.000293 -0.000732 0.000633 +P 8.78233 17.55315 5.85932 0.000633 0.000293 -0.000732 +P 5.85932 17.55315 8.78233 -0.000732 0.000293 0.000633 +P 8.78233 5.85932 17.55315 0.000633 -0.000732 0.000293 +P 5.85932 8.78233 17.55315 -0.000732 0.000633 0.000293 +P 14.63131 14.63131 14.63131 0.00106 0.00106 0.00106 +P 14.63243 14.63243 2.92883 -0.00026 -0.00026 0.000538 +P 14.63243 2.92883 14.63243 -0.00026 0.000538 -0.00026 +P 2.92883 14.63243 14.63243 0.000538 -0.00026 -0.00026 +P 14.63732 2.92874 2.92874 -0.001144 0.000469 0.000469 +P 2.92874 14.63732 2.92874 0.000469 -0.001144 0.000469 +P 2.92874 2.92874 14.63732 0.000469 0.000469 -0.001144 +P 2.93114 2.93114 2.93114 -0.000294 -0.000294 -0.000294 +P 17.55237 14.62973 11.71363 0.000744 0.001083 -0.000322 +P 17.55237 11.71363 14.62973 0.000744 -0.000322 0.001083 +P 14.62973 17.55237 11.71363 0.001083 0.000744 -0.000322 +P 14.62973 11.71363 17.55237 0.001083 -0.000322 0.000744 +P 11.71363 17.55237 14.62973 -0.000322 0.000744 0.001083 +P 11.71363 14.62973 17.55237 -0.000322 0.001083 0.000744 +P 17.55925 14.63612 5.85874 -0.001046 -0.002111 0.001539 +P 14.63612 17.55925 5.85874 -0.002111 -0.001046 0.001539 +P 17.55925 5.85874 14.63612 -0.001046 0.001539 -0.002111 +P 14.63612 5.85874 17.55925 -0.002111 0.001539 -0.001046 +P 17.557 11.70986 2.93208 0.000795 -0.00046 0.00036 +P 5.85874 17.55925 14.63612 0.001539 -0.001046 -0.002111 +P 5.85874 14.63612 17.55925 0.001539 -0.002111 -0.001046 +P 11.70986 17.557 2.93208 -0.00046 0.000795 0.00036 +P 17.557 2.93208 11.70986 0.000795 0.00036 -0.00046 +P 11.70986 2.93208 17.557 -0.00046 0.00036 0.000795 +P 0.00222 5.8566 2.92964 -0.000239 0.000635 -0.000531 +P 2.93208 17.557 11.70986 0.00036 0.000795 -0.00046 +P 0.00222 2.92964 5.8566 -0.000239 -0.000531 0.000635 +P 2.93208 11.70986 17.557 0.00036 -0.00046 0.000795 +P 5.8566 0.00222 2.92964 0.000635 -0.000239 -0.000531 +P 2.92964 0.00222 5.8566 -0.000531 -0.000239 0.000635 +P 5.8566 2.92964 0.00222 0.000635 -0.000531 -0.000239 +P 2.92964 5.8566 0.00222 -0.000531 0.000635 -0.000239 +P 17.55054 17.55054 8.79198 0.001375 0.001375 -0.00098 +P 17.55054 8.79198 17.55054 0.001375 -0.00098 0.001375 +P 8.79198 17.55054 17.55054 -0.00098 0.001375 0.001375 +P 17.56089 17.56089 14.63507 0.000439 0.000439 0.000275 +P 17.56089 14.63507 17.56089 0.000439 0.000275 0.000439 +P 14.63507 17.56089 17.56089 0.000275 0.000439 0.000439 +P 0.002 0.002 2.92851 -0.000665 -0.000665 -0.000342 +P 0.002 2.92851 0.002 -0.000665 -0.000342 -0.000665 +P 2.92851 0.002 0.002 -0.000342 -0.000665 -0.000665 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47165358 stress="-9.96933 -0.15321 -0.15321 -0.15321 -9.96933 -0.15321 -0.15321 -0.15321 -9.96933" pbc="T T T" +In 10.60004 7.02971 7.02971 0.006563 -0.01655 -0.01655 +In 7.02971 10.60004 7.02971 -0.01655 0.006563 -0.01655 +In 7.02971 7.02971 10.60004 -0.01655 -0.01655 0.006563 +In 13.1183 10.37766 7.47005 0.008437 -0.002424 -0.00833 +In 13.1183 7.47005 10.37766 0.008437 -0.00833 -0.002424 +In 10.37766 13.1183 7.47005 -0.002424 0.008437 -0.00833 +In 10.37766 7.47005 13.1183 -0.002424 -0.00833 0.008437 +In 7.47005 13.1183 10.37766 -0.00833 0.008437 -0.002424 +In 7.47005 10.37766 13.1183 -0.00833 -0.002424 0.008437 +In 10.23432 10.23432 4.36337 -0.001553 -0.001553 0.000521 +In 10.23432 4.36337 10.23432 -0.001553 0.000521 -0.001553 +In 4.36337 10.23432 10.23432 0.000521 -0.001553 -0.001553 +In 7.33898 7.33898 4.34692 -0.001773 -0.001773 -0.000321 +In 7.33898 4.34692 7.33898 -0.001773 -0.000321 -0.001773 +In 4.34692 7.33898 7.33898 -0.000321 -0.001773 -0.001773 +In 13.06642 13.06642 10.17909 0.001698 0.001698 -0.004411 +In 13.06642 10.17909 13.06642 0.001698 -0.004411 0.001698 +In 10.17909 13.06642 13.06642 -0.004411 0.001698 0.001698 +In 13.20388 7.33091 4.37408 -0.000532 -0.003351 -0.001288 +In 13.20388 4.37408 7.33091 -0.000532 -0.001288 -0.003351 +In 7.33091 13.20388 4.37408 -0.003351 -0.000532 -0.001288 +In 4.37408 13.20388 7.33091 -0.001288 -0.000532 -0.003351 +In 7.33091 4.37408 13.20388 -0.003351 -0.001288 -0.000532 +In 4.37408 7.33091 13.20388 -0.001288 -0.003351 -0.000532 +In 10.26169 4.36176 4.36176 -0.001615 -0.003548 -0.003548 +In 4.36176 10.26169 4.36176 -0.003548 -0.001615 -0.003548 +In 4.36176 4.36176 10.26169 -0.003548 -0.003548 -0.001615 +In 16.07026 10.25475 10.25475 -0.001441 -0.004178 -0.004178 +In 10.25475 16.07026 10.25475 -0.004178 -0.001441 -0.004178 +In 10.25475 10.25475 16.07026 -0.004178 -0.004178 -0.001441 +In 16.07787 7.34313 7.34313 0.005861 -0.003503 -0.003503 +In 13.17739 13.17739 4.41476 -0.000287 -0.000287 0.000615 +In 13.17739 4.41476 13.17739 -0.000287 0.000615 -0.000287 +In 7.34313 16.07787 7.34313 -0.003503 0.005861 -0.003503 +In 7.34313 7.34313 16.07787 -0.003503 -0.003503 0.005861 +In 4.41476 13.17739 13.17739 0.000615 -0.000287 -0.000287 +In 10.26488 7.31566 1.43759 -0.007762 -0.001006 0.008609 +In 7.31566 10.26488 1.43759 -0.001006 -0.007762 0.008609 +In 10.26488 1.43759 7.31566 -0.007762 0.008609 -0.001006 +In 7.31566 1.43759 10.26488 -0.001006 0.008609 -0.007762 +In 1.43759 10.26488 7.31566 0.008609 -0.007762 -0.001006 +In 1.43759 7.31566 10.26488 0.008609 -0.001006 -0.007762 +In 4.39327 4.39327 4.39327 0.000159 0.000159 0.000159 +In 16.0798 13.18196 7.32491 -0.000135 -0.007112 -0.004004 +In 13.18196 16.0798 7.32491 -0.007112 -0.000135 -0.004004 +In 16.0798 7.32491 13.18196 -0.000135 -0.004004 -0.007112 +In 13.18196 7.32491 16.0798 -0.007112 -0.004004 -0.000135 +In 7.32491 16.0798 13.18196 -0.004004 -0.000135 -0.007112 +In 7.32491 13.18196 16.0798 -0.004004 -0.007112 -0.000135 +In 16.0867 10.26003 4.41057 0.006478 -0.005578 -0.006021 +In 16.0867 4.41057 10.26003 0.006478 -0.006021 -0.005578 +In 10.26003 16.0867 4.41057 -0.005578 0.006478 -0.006021 +In 10.26003 4.41057 16.0867 -0.005578 -0.006021 0.006478 +In 4.41057 16.0867 10.26003 -0.006021 0.006478 -0.005578 +In 4.41057 10.26003 16.0867 -0.006021 -0.005578 0.006478 +In 13.16714 10.25334 1.4539 0.002033 -0.001238 0.005239 +In 10.25334 13.16714 1.4539 -0.001238 0.002033 0.005239 +In 13.16714 1.4539 10.25334 0.002033 0.005239 -0.001238 +In 10.25334 1.4539 13.16714 -0.001238 0.005239 0.002033 +In 1.4539 13.16714 10.25334 0.005239 0.002033 -0.001238 +In 1.4539 10.25334 13.16714 0.005239 -0.001238 0.002033 +In 7.32417 4.39723 1.45476 -0.001938 0.000355 0.006296 +In 7.32417 1.45476 4.39723 -0.001938 0.006296 0.000355 +In 4.39723 7.32417 1.45476 0.000355 -0.001938 0.006296 +In 4.39723 1.45476 7.32417 0.000355 0.006296 -0.001938 +In 1.45476 7.32417 4.39723 0.006296 -0.001938 0.000355 +In 1.45476 4.39723 7.32417 0.006296 0.000355 -0.001938 +In 16.06631 13.15328 13.15328 0.004134 0.000638 0.000638 +In 13.15328 16.06631 13.15328 0.000638 0.004134 0.000638 +In 13.15328 13.15328 16.06631 0.000638 0.000638 0.004134 +In 16.09801 4.39256 4.39256 -0.000681 0.003364 0.003364 +In 4.39256 16.09801 4.39256 0.003364 -0.000681 0.003364 +In 4.39256 4.39256 16.09801 0.003364 0.003364 -0.000681 +In 13.17821 4.39062 1.45916 -0.004669 0.002934 0.005297 +In 13.17821 1.45916 4.39062 -0.004669 0.005297 0.002934 +In 4.39062 13.17821 1.45916 0.002934 -0.004669 0.005297 +In 1.45916 13.17821 4.39062 0.005297 -0.004669 0.002934 +In 4.39062 1.45916 13.17821 0.002934 0.005297 -0.004669 +In 1.45916 4.39062 13.17821 0.005297 0.002934 -0.004669 +In 16.07074 16.07074 10.24259 0.008363 0.008363 0.003418 +In 16.07074 10.24259 16.07074 0.008363 0.003418 0.008363 +In 10.24259 16.07074 16.07074 0.003418 0.008363 0.008363 +In 16.10332 7.31947 1.45684 -0.000614 0.000148 0.004834 +In 16.10332 1.45684 7.31947 -0.000614 0.004834 0.000148 +In 7.31947 16.10332 1.45684 0.000148 -0.000614 0.004834 +In 1.45684 16.10332 7.31947 0.004834 -0.000614 0.000148 +In 7.31947 1.45684 16.10332 0.000148 0.004834 -0.000614 +In 1.45684 7.31947 16.10332 0.004834 0.000148 -0.000614 +In 10.25558 1.45299 1.45299 -0.002881 0.005303 0.005303 +In 1.45299 10.25558 1.45299 0.005303 -0.002881 0.005303 +In 1.45299 1.45299 10.25558 0.005303 0.005303 -0.002881 +In 16.09708 16.09708 4.38947 0.001069 0.001069 0.001592 +In 16.09708 4.38947 16.09708 0.001069 0.001592 0.001069 +In 16.09244 13.17096 1.45927 0.004699 -0.000455 0.0033 +In 4.38947 16.09708 16.09708 0.001592 0.001069 0.001069 +In 13.17096 16.09244 1.45927 -0.000455 0.004699 0.0033 +In 16.09244 1.45927 13.17096 0.004699 0.0033 -0.000455 +In 13.17096 1.45927 16.09244 -0.000455 0.0033 0.004699 +In 1.45927 16.09244 13.17096 0.0033 0.004699 -0.000455 +In 1.45927 13.17096 16.09244 0.0033 -0.000455 0.004699 +In 4.39159 1.46441 1.46441 0.001019 0.001788 0.001788 +In 1.46441 4.39159 1.46441 0.001788 0.001019 0.001788 +In 1.46441 1.46441 4.39159 0.001788 0.001788 0.001019 +In 16.09187 16.09187 16.09187 0.0035 0.0035 0.0035 +In 16.09834 1.46176 1.46176 -0.000198 0.003196 0.003196 +In 1.46176 16.09834 1.46176 0.003196 -0.000198 0.003196 +In 1.46176 1.46176 16.09834 0.003196 0.003196 -0.000198 +P 11.48951 11.48951 9.00709 0.011325 0.011325 -0.00301 +P 11.48951 9.00709 11.48951 0.011325 -0.00301 0.011325 +P 9.00709 11.48951 11.48951 -0.00301 0.011325 0.011325 +P 11.77057 8.86024 5.85379 0.0055 -0.000825 -0.012994 +P 11.77057 5.85379 8.86024 0.0055 -0.012994 -0.000825 +P 8.86024 11.77057 5.85379 -0.000825 0.0055 -0.012994 +P 8.86024 5.85379 11.77057 -0.000825 -0.012994 0.0055 +P 5.85379 11.77057 8.86024 -0.012994 0.0055 -0.000825 +P 5.85379 8.86024 11.77057 -0.012994 -0.000825 0.0055 +P 8.7598 5.8434 5.8434 -0.003304 -0.006139 -0.006139 +P 5.8434 8.7598 5.8434 -0.006139 -0.003304 -0.006139 +P 5.8434 5.8434 8.7598 -0.006139 -0.006139 -0.003304 +P 14.61118 8.79182 8.79182 0.010807 0.002347 0.002347 +P 8.79182 14.61118 8.79182 0.002347 0.010807 0.002347 +P 8.79182 8.79182 14.61118 0.002347 0.002347 0.010807 +P 8.78786 8.78786 2.89217 0.002855 0.002855 -0.011293 +P 8.78786 2.89217 8.78786 0.002855 -0.011293 0.002855 +P 2.89217 8.78786 8.78786 -0.011293 0.002855 0.002855 +P 14.59637 11.70364 11.70364 0.008809 0.004726 0.004726 +P 11.70364 14.59637 11.70364 0.004726 0.008809 0.004726 +P 11.70364 11.70364 14.59637 0.004726 0.004726 0.008809 +P 14.6171 11.69924 5.87963 0.009351 0.010159 -0.004813 +P 11.69924 14.6171 5.87963 0.010159 0.009351 -0.004813 +P 14.6171 5.87963 11.69924 0.009351 -0.004813 0.010159 +P 11.69924 5.87963 14.6171 0.010159 -0.004813 0.009351 +P 5.87963 14.6171 11.69924 -0.004813 0.009351 0.010159 +P 5.87963 11.69924 14.6171 -0.004813 0.010159 0.009351 +P 14.63872 5.86156 5.86156 0.002831 0.000599 0.000599 +P 11.71398 11.71398 2.93639 0.001958 0.001958 -0.004676 +P 11.71398 2.93639 11.71398 0.001958 -0.004676 0.001958 +P 5.86156 14.63872 5.86156 0.000599 0.002831 0.000599 +P 5.86156 5.86156 14.63872 0.000599 0.000599 0.002831 +P 2.93639 11.71398 11.71398 -0.004676 0.001958 0.001958 +P 11.71498 5.86326 2.93075 0.003834 0.000317 -0.005204 +P 11.71498 2.93075 5.86326 0.003834 -0.005204 0.000317 +P 5.86326 11.71498 2.93075 0.000317 0.003834 -0.005204 +P 2.93075 11.71498 5.86326 -0.005204 0.003834 0.000317 +P 5.86326 2.93075 11.71498 0.000317 -0.005204 0.003834 +P 2.93075 5.86326 11.71498 -0.005204 0.000317 0.003834 +P 5.85734 5.85734 2.93027 0.001617 0.001617 -0.005445 +P 5.85734 2.93027 5.85734 0.001617 -0.005445 0.001617 +P 2.93027 5.85734 5.85734 -0.005445 0.001617 0.001617 +P 14.59825 14.59825 8.80522 0.010325 0.010325 -0.005774 +P 14.59825 8.80522 14.59825 0.010325 -0.005774 0.010325 +P 8.80522 14.59825 14.59825 -0.005774 0.010325 0.010325 +P 14.64724 8.79807 2.91672 0.007436 0.006158 -0.006132 +P 14.64724 2.91672 8.79807 0.007436 -0.006132 0.006158 +P 8.79807 14.64724 2.91672 0.006158 0.007436 -0.006132 +P 8.79807 2.91672 14.64724 0.006158 -0.006132 0.007436 +P 2.91672 14.64724 8.79807 -0.006132 0.007436 0.006158 +P 2.91672 8.79807 14.64724 -0.006132 0.006158 0.007436 +P 8.77651 2.91782 2.91782 0.000714 -0.007592 -0.007592 +P 2.91782 8.77651 2.91782 -0.007592 0.000714 -0.007592 +P 2.91782 2.91782 8.77651 -0.007592 -0.007592 0.000714 +P 17.54894 11.71454 8.78847 -0.004404 0.00302 0.001169 +P 17.54894 8.78847 11.71454 -0.004404 0.001169 0.00302 +P 11.71454 17.54894 8.78847 0.00302 -0.004404 0.001169 +P 8.78847 17.54894 11.71454 0.001169 -0.004404 0.00302 +P 11.71454 8.78847 17.54894 0.00302 0.001169 -0.004404 +P 8.78847 11.71454 17.54894 0.001169 0.00302 -0.004404 +P 17.55353 8.78221 5.8591 -0.006902 0.004071 0.002806 +P 17.55353 5.8591 8.78221 -0.006902 0.002806 0.004071 +P 8.78221 17.55353 5.8591 0.004071 -0.006902 0.002806 +P 5.8591 17.55353 8.78221 0.002806 -0.006902 0.004071 +P 8.78221 5.8591 17.55353 0.004071 0.002806 -0.006902 +P 5.8591 8.78221 17.55353 0.002806 0.004071 -0.006902 +P 14.63153 14.63153 14.63153 -0.002337 -0.002337 -0.002337 +P 14.63247 14.63247 2.92891 -0.002104 -0.002104 0.001573 +P 14.63247 2.92891 14.63247 -0.002104 0.001573 -0.002104 +P 2.92891 14.63247 14.63247 0.001573 -0.002104 -0.002104 +P 14.63713 2.92894 2.92894 0.001121 -0.002858 -0.002858 +P 2.92894 14.63713 2.92894 -0.002858 0.001121 -0.002858 +P 2.92894 2.92894 14.63713 -0.002858 -0.002858 0.001121 +P 2.93121 2.93121 2.93121 -0.001803 -0.001803 -0.001803 +P 17.55264 14.62988 11.71368 -0.004714 -0.000371 -0.001398 +P 17.55264 11.71368 14.62988 -0.004714 -0.001398 -0.000371 +P 14.62988 17.55264 11.71368 -0.000371 -0.004714 -0.001398 +P 14.62988 11.71368 17.55264 -0.000371 -0.001398 -0.004714 +P 11.71368 17.55264 14.62988 -0.001398 -0.004714 -0.000371 +P 11.71368 14.62988 17.55264 -0.001398 -0.000371 -0.004714 +P 17.55932 14.63588 5.85878 -0.005471 -0.000441 0.003766 +P 14.63588 17.55932 5.85878 -0.000441 -0.005471 0.003766 +P 17.55932 5.85878 14.63588 -0.005471 0.003766 -0.000441 +P 14.63588 5.85878 17.55932 -0.000441 0.003766 -0.005471 +P 17.55738 11.70984 2.93217 -0.00558 -0.000456 -0.001579 +P 5.85878 17.55932 14.63588 0.003766 -0.005471 -0.000441 +P 5.85878 14.63588 17.55932 0.003766 -0.000441 -0.005471 +P 11.70984 17.55738 2.93217 -0.000456 -0.00558 -0.001579 +P 17.55738 2.93217 11.70984 -0.00558 -0.001579 -0.000456 +P 11.70984 2.93217 17.55738 -0.000456 -0.001579 -0.00558 +P 0.00229 5.85658 2.92974 -0.003033 0.00206 -0.003947 +P 2.93217 17.55738 11.70984 -0.001579 -0.00558 -0.000456 +P 0.00229 2.92974 5.85658 -0.003033 -0.003947 0.00206 +P 2.93217 11.70984 17.55738 -0.001579 -0.000456 -0.00558 +P 5.85658 0.00229 2.92974 0.00206 -0.003033 -0.003947 +P 2.92974 0.00229 5.85658 -0.003947 -0.003033 0.00206 +P 5.85658 2.92974 0.00229 0.00206 -0.003947 -0.003033 +P 2.92974 5.85658 0.00229 -0.003947 0.00206 -0.003033 +P 17.55079 17.55079 8.79188 -0.00314 -0.00314 0.002085 +P 17.55079 8.79188 17.55079 -0.00314 0.002085 -0.00314 +P 8.79188 17.55079 17.55079 0.002085 -0.00314 -0.00314 +P 17.56107 17.56107 14.63516 -0.002365 -0.002365 -0.001096 +P 17.56107 14.63516 17.56107 -0.002365 -0.001096 -0.002365 +P 14.63516 17.56107 17.56107 -0.001096 -0.002365 -0.002365 +P 0.00201 0.00201 2.9285 -0.001733 -0.001733 9.2e-5 +P 0.00201 2.9285 0.00201 -0.001733 9.2e-5 -0.001733 +P 2.9285 0.00201 0.00201 9.2e-5 -0.001733 -0.001733 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47268909 stress="-9.93467 -0.15741 -0.15741 -0.15741 -9.93467 -0.15741 -0.15741 -0.15741 -9.93467" pbc="T T T" +In 10.60209 7.02676 7.02676 0.006918 -0.009082 -0.009082 +In 7.02676 10.60209 7.02676 -0.009082 0.006918 -0.009082 +In 7.02676 7.02676 10.60209 -0.009082 -0.009082 0.006918 +In 13.11958 10.37692 7.46872 0.004837 0.003239 -0.003875 +In 13.11958 7.46872 10.37692 0.004837 -0.003875 0.003239 +In 10.37692 13.11958 7.46872 0.003239 0.004837 -0.003875 +In 10.37692 7.46872 13.11958 0.003239 -0.003875 0.004837 +In 7.46872 13.11958 10.37692 -0.003875 0.004837 0.003239 +In 7.46872 10.37692 13.11958 -0.003875 0.003239 0.004837 +In 10.23424 10.23424 4.36325 0.001213 0.001213 -0.002502 +In 10.23424 4.36325 10.23424 0.001213 -0.002502 0.001213 +In 4.36325 10.23424 10.23424 -0.002502 0.001213 0.001213 +In 7.33894 7.33894 4.34677 0.000189 0.000189 -0.002791 +In 7.33894 4.34677 7.33894 0.000189 -0.002791 0.000189 +In 4.34677 7.33894 7.33894 -0.002791 0.000189 0.000189 +In 13.06744 13.06744 10.1792 0.004078 0.004078 -0.003972 +In 13.06744 10.1792 13.06744 0.004078 -0.003972 0.004078 +In 10.1792 13.06744 13.06744 -0.003972 0.004078 0.004078 +In 13.20394 7.33072 4.37387 0.003816 -0.001294 -0.004692 +In 13.20394 4.37387 7.33072 0.003816 -0.004692 -0.001294 +In 7.33072 13.20394 4.37387 -0.001294 0.003816 -0.004692 +In 4.37387 13.20394 7.33072 -0.004692 0.003816 -0.001294 +In 7.33072 4.37387 13.20394 -0.001294 -0.004692 0.003816 +In 4.37387 7.33072 13.20394 -0.004692 -0.001294 0.003816 +In 10.26167 4.36135 4.36135 0.000152 -0.003843 -0.003843 +In 4.36135 10.26167 4.36135 -0.003843 0.000152 -0.003843 +In 4.36135 4.36135 10.26167 -0.003843 -0.003843 0.000152 +In 16.07025 10.25451 10.25451 0.000401 0.000605 0.000605 +In 10.25451 16.07025 10.25451 0.000605 0.000401 0.000605 +In 10.25451 10.25451 16.07025 0.000605 0.000605 0.000401 +In 16.07812 7.34306 7.34306 0.005634 -0.003277 -0.003277 +In 13.17733 13.17733 4.41494 -3.9e-5 -3.9e-5 -0.002261 +In 13.17733 4.41494 13.17733 -3.9e-5 -0.002261 -3.9e-5 +In 7.34306 16.07812 7.34306 -0.003277 0.005634 -0.003277 +In 7.34306 7.34306 16.07812 -0.003277 -0.003277 0.005634 +In 4.41494 13.17733 13.17733 -0.002261 -3.9e-5 -3.9e-5 +In 10.26433 7.31568 1.43818 -0.001083 0.000248 0.000209 +In 7.31568 10.26433 1.43818 0.000248 -0.001083 0.000209 +In 10.26433 1.43818 7.31568 -0.001083 0.000209 0.000248 +In 7.31568 1.43818 10.26433 0.000248 0.000209 -0.001083 +In 1.43818 10.26433 7.31568 0.000209 -0.001083 0.000248 +In 1.43818 7.31568 10.26433 0.000209 0.000248 -0.001083 +In 4.39326 4.39326 4.39326 -5.1e-5 -5.1e-5 -5.1e-5 +In 16.07963 13.18145 7.32478 0.001686 -0.002458 -0.000703 +In 13.18145 16.07963 7.32478 -0.002458 0.001686 -0.000703 +In 16.07963 7.32478 13.18145 0.001686 -0.000703 -0.002458 +In 13.18145 7.32478 16.07963 -0.002458 -0.000703 0.001686 +In 7.32478 16.07963 13.18145 -0.000703 0.001686 -0.002458 +In 7.32478 13.18145 16.07963 -0.000703 -0.002458 0.001686 +In 16.08696 10.25982 4.41021 0.005559 -0.002693 -0.00545 +In 16.08696 4.41021 10.25982 0.005559 -0.00545 -0.002693 +In 10.25982 16.08696 4.41021 -0.002693 0.005559 -0.00545 +In 10.25982 4.41021 16.08696 -0.002693 -0.00545 0.005559 +In 4.41021 16.08696 10.25982 -0.00545 0.005559 -0.002693 +In 4.41021 10.25982 16.08696 -0.00545 -0.002693 0.005559 +In 13.16742 10.25318 1.4542 0.001402 0.000699 9.2e-5 +In 10.25318 13.16742 1.4542 0.000699 0.001402 9.2e-5 +In 13.16742 1.4542 10.25318 0.001402 9.2e-5 0.000699 +In 10.25318 1.4542 13.16742 0.000699 9.2e-5 0.001402 +In 1.4542 13.16742 10.25318 9.2e-5 0.001402 0.000699 +In 1.4542 10.25318 13.16742 9.2e-5 0.000699 0.001402 +In 7.32417 4.39713 1.45514 -0.000249 0.001005 -0.000595 +In 7.32417 1.45514 4.39713 -0.000249 -0.000595 0.001005 +In 4.39713 7.32417 1.45514 0.001005 -0.000249 -0.000595 +In 4.39713 1.45514 7.32417 0.001005 -0.000595 -0.000249 +In 1.45514 7.32417 4.39713 -0.000595 -0.000249 0.001005 +In 1.45514 4.39713 7.32417 -0.000595 0.001005 -0.000249 +In 16.06648 13.15324 13.15324 0.005387 0.003542 0.003542 +In 13.15324 16.06648 13.15324 0.003542 0.005387 0.003542 +In 13.15324 13.15324 16.06648 0.003542 0.003542 0.005387 +In 16.09795 4.39273 4.39273 0.000146 0.001359 0.001359 +In 4.39273 16.09795 4.39273 0.001359 0.000146 0.001359 +In 4.39273 4.39273 16.09795 0.001359 0.001359 0.000146 +In 13.17795 4.39081 1.45943 -0.001135 0.001615 -0.000878 +In 13.17795 1.45943 4.39081 -0.001135 -0.000878 0.001615 +In 4.39081 13.17795 1.45943 0.001615 -0.001135 -0.000878 +In 1.45943 13.17795 4.39081 -0.000878 -0.001135 0.001615 +In 4.39081 1.45943 13.17795 0.001615 -0.000878 -0.001135 +In 1.45943 4.39081 13.17795 -0.000878 0.001615 -0.001135 +In 16.07119 16.07119 10.24269 0.007265 0.007265 0.00351 +In 16.07119 10.24269 16.07119 0.007265 0.00351 0.007265 +In 10.24269 16.07119 16.07119 0.00351 0.007265 0.007265 +In 16.10318 7.31961 1.4571 -0.000487 0.000204 -0.001393 +In 16.10318 1.4571 7.31961 -0.000487 -0.001393 0.000204 +In 7.31961 16.10318 1.4571 0.000204 -0.000487 -0.001393 +In 1.4571 16.10318 7.31961 -0.001393 -0.000487 0.000204 +In 7.31961 1.4571 16.10318 0.000204 -0.001393 -0.000487 +In 1.4571 7.31961 16.10318 -0.001393 0.000204 -0.000487 +In 10.25538 1.45333 1.45333 0.00064 -0.00077 -0.00077 +In 1.45333 10.25538 1.45333 -0.00077 0.00064 -0.00077 +In 1.45333 1.45333 10.25538 -0.00077 -0.00077 0.00064 +In 16.09712 16.09712 4.38962 -0.000398 -0.000398 0.001704 +In 16.09712 4.38962 16.09712 -0.000398 0.001704 -0.000398 +In 16.09271 13.17095 1.45951 0.00034 -0.000285 0.000116 +In 4.38962 16.09712 16.09712 0.001704 -0.000398 -0.000398 +In 13.17095 16.09271 1.45951 -0.000285 0.00034 0.000116 +In 16.09271 1.45951 13.17095 0.00034 0.000116 -0.000285 +In 13.17095 1.45951 16.09271 -0.000285 0.000116 0.00034 +In 1.45951 16.09271 13.17095 0.000116 0.00034 -0.000285 +In 1.45951 13.17095 16.09271 0.000116 -0.000285 0.00034 +In 4.39167 1.46452 1.46452 0.000676 -0.000835 -0.000835 +In 1.46452 4.39167 1.46452 -0.000835 0.000676 -0.000835 +In 1.46452 1.46452 4.39167 -0.000835 -0.000835 0.000676 +In 16.09211 16.09211 16.09211 0.000164 0.000164 0.000164 +In 16.09833 1.46198 1.46198 -0.000258 -8.2e-5 -8.2e-5 +In 1.46198 16.09833 1.46198 -8.2e-5 -0.000258 -8.2e-5 +In 1.46198 1.46198 16.09833 -8.2e-5 -8.2e-5 -0.000258 +P 11.49165 11.49165 9.00538 0.00641 0.00641 -0.00623 +P 11.49165 9.00538 11.49165 0.00641 -0.00623 0.00641 +P 9.00538 11.49165 11.49165 -0.00623 0.00641 0.00641 +P 11.77097 8.86017 5.85274 0.003544 -0.005156 -0.008499 +P 11.77097 5.85274 8.86017 0.003544 -0.008499 -0.005156 +P 8.86017 11.77097 5.85274 -0.005156 0.003544 -0.008499 +P 8.86017 5.85274 11.77097 -0.005156 -0.008499 0.003544 +P 5.85274 11.77097 8.86017 -0.008499 0.003544 -0.005156 +P 5.85274 8.86017 11.77097 -0.008499 -0.005156 0.003544 +P 8.7594 5.8428 5.8428 -0.001878 -0.007285 -0.007285 +P 5.8428 8.7594 5.8428 -0.007285 -0.001878 -0.007285 +P 5.8428 5.8428 8.7594 -0.007285 -0.007285 -0.001878 +P 14.6119 8.79181 8.79181 0.006648 -0.000633 -0.000633 +P 8.79181 14.6119 8.79181 -0.000633 0.006648 -0.000633 +P 8.79181 8.79181 14.6119 -0.000633 -0.000633 0.006648 +P 8.7881 8.7881 2.89191 -0.000713 -0.000713 -0.004679 +P 8.7881 2.89191 8.7881 -0.000713 -0.004679 -0.000713 +P 2.89191 8.7881 8.7881 -0.004679 -0.000713 -0.000713 +P 14.5971 11.70405 11.70405 0.003199 -0.000139 -0.000139 +P 11.70405 14.5971 11.70405 -0.000139 0.003199 -0.000139 +P 11.70405 11.70405 14.5971 -0.000139 -0.000139 0.003199 +P 14.61785 11.69977 5.87901 0.006575 0.003516 -0.006154 +P 11.69977 14.61785 5.87901 0.003516 0.006575 -0.006154 +P 14.61785 5.87901 11.69977 0.006575 -0.006154 0.003516 +P 11.69977 5.87901 14.61785 0.003516 -0.006154 0.006575 +P 5.87901 14.61785 11.69977 -0.006154 0.006575 0.003516 +P 5.87901 11.69977 14.61785 -0.006154 0.003516 0.006575 +P 14.63882 5.86165 5.86165 0.001329 0.000469 0.000469 +P 11.71413 11.71413 2.93609 0.000355 0.000355 -0.001056 +P 11.71413 2.93609 11.71413 0.000355 -0.001056 0.000355 +P 5.86165 14.63882 5.86165 0.000469 0.001329 0.000469 +P 5.86165 5.86165 14.63882 0.000469 0.000469 0.001329 +P 2.93609 11.71413 11.71413 -0.001056 0.000355 0.000355 +P 11.71513 5.86335 2.93052 0.000108 -0.000588 -0.0019 +P 11.71513 2.93052 5.86335 0.000108 -0.0019 -0.000588 +P 5.86335 11.71513 2.93052 -0.000588 0.000108 -0.0019 +P 2.93052 11.71513 5.86335 -0.0019 0.000108 -0.000588 +P 5.86335 2.93052 11.71513 -0.000588 -0.0019 0.000108 +P 2.93052 5.86335 11.71513 -0.0019 -0.000588 0.000108 +P 5.85744 5.85744 2.93004 0.000211 0.000211 -0.002269 +P 5.85744 2.93004 5.85744 0.000211 -0.002269 0.000211 +P 2.93004 5.85744 5.85744 -0.002269 0.000211 0.000211 +P 14.59918 14.59918 8.80488 0.007045 0.007045 -0.005244 +P 14.59918 8.80488 14.59918 0.007045 -0.005244 0.007045 +P 8.80488 14.59918 14.59918 -0.005244 0.007045 0.007045 +P 14.64754 8.79828 2.91651 0.004858 0.002317 -0.0023 +P 14.64754 2.91651 8.79828 0.004858 -0.0023 0.002317 +P 8.79828 14.64754 2.91651 0.002317 0.004858 -0.0023 +P 8.79828 2.91651 14.64754 0.002317 -0.0023 0.004858 +P 2.91651 14.64754 8.79828 -0.0023 0.004858 0.002317 +P 2.91651 8.79828 14.64754 -0.0023 0.002317 0.004858 +P 8.77669 2.91747 2.91747 -0.001986 -0.003895 -0.003895 +P 2.91747 8.77669 2.91747 -0.003895 -0.001986 -0.003895 +P 2.91747 2.91747 8.77669 -0.003895 -0.003895 -0.001986 +P 17.54873 11.7147 8.78859 0.001426 -0.000955 -0.001618 +P 17.54873 8.78859 11.7147 0.001426 -0.001618 -0.000955 +P 11.7147 17.54873 8.78859 -0.000955 0.001426 -0.001618 +P 8.78859 17.54873 11.7147 -0.001618 0.001426 -0.000955 +P 11.7147 8.78859 17.54873 -0.000955 -0.001618 0.001426 +P 8.78859 11.7147 17.54873 -0.001618 -0.000955 0.001426 +P 17.55314 8.78248 5.85922 -0.00033 3.4e-5 5.0e-6 +P 17.55314 5.85922 8.78248 -0.00033 5.0e-6 3.4e-5 +P 8.78248 17.55314 5.85922 3.4e-5 -0.00033 5.0e-6 +P 5.85922 17.55314 8.78248 5.0e-6 -0.00033 3.4e-5 +P 8.78248 5.85922 17.55314 3.4e-5 5.0e-6 -0.00033 +P 5.85922 8.78248 17.55314 5.0e-6 3.4e-5 -0.00033 +P 14.63144 14.63144 14.63144 -0.000292 -0.000292 -0.000292 +P 14.63232 14.63232 2.92907 -0.000521 -0.000521 0.000677 +P 14.63232 2.92907 14.63232 -0.000521 0.000677 -0.000521 +P 2.92907 14.63232 14.63232 0.000677 -0.000521 -0.000521 +P 14.63714 2.92879 2.92879 -0.000524 0.000483 0.000483 +P 2.92879 14.63714 2.92879 0.000483 -0.000524 0.000483 +P 2.92879 2.92879 14.63714 0.000483 0.000483 -0.000524 +P 2.9311 2.9311 2.9311 9.8e-5 9.8e-5 9.8e-5 +P 17.55237 14.62992 11.7136 0.000528 0.000502 0.000185 +P 17.55237 11.7136 14.62992 0.000528 0.000185 0.000502 +P 14.62992 17.55237 11.7136 0.000502 0.000528 0.000185 +P 14.62992 11.7136 17.55237 0.000502 0.000185 0.000528 +P 11.7136 17.55237 14.62992 0.000185 0.000528 0.000502 +P 11.7136 14.62992 17.55237 0.000185 0.000502 0.000528 +P 17.55892 14.63574 5.85909 0.000133 -0.000886 0.001415 +P 14.63574 17.55892 5.85909 -0.000886 0.000133 0.001415 +P 17.55892 5.85909 14.63574 0.000133 0.001415 -0.000886 +P 14.63574 5.85909 17.55892 -0.000886 0.001415 0.000133 +P 17.5571 11.70979 2.93208 0.00093 -0.000972 -0.000558 +P 5.85909 17.55892 14.63574 0.001415 0.000133 -0.000886 +P 5.85909 14.63574 17.55892 0.001415 -0.000886 0.000133 +P 11.70979 17.5571 2.93208 -0.000972 0.00093 -0.000558 +P 17.5571 2.93208 11.70979 0.00093 -0.000558 -0.000972 +P 11.70979 2.93208 17.5571 -0.000972 -0.000558 0.00093 +P 0.00208 5.85673 2.92948 -0.000335 0.001139 -3.0e-6 +P 2.93208 17.5571 11.70979 -0.000558 0.00093 -0.000972 +P 0.00208 2.92948 5.85673 -0.000335 -3.0e-6 0.001139 +P 2.93208 11.70979 17.5571 -0.000558 -0.000972 0.00093 +P 5.85673 0.00208 2.92948 0.001139 -0.000335 -3.0e-6 +P 2.92948 0.00208 5.85673 -3.0e-6 -0.000335 0.001139 +P 5.85673 2.92948 0.00208 0.001139 -3.0e-6 -0.000335 +P 2.92948 5.85673 0.00208 -3.0e-6 0.001139 -0.000335 +P 17.55064 17.55064 8.792 0.001634 0.001634 -0.000242 +P 17.55064 8.792 17.55064 0.001634 -0.000242 0.001634 +P 8.792 17.55064 17.55064 -0.000242 0.001634 0.001634 +P 17.56096 17.56096 14.63512 0.000618 0.000618 2.4e-5 +P 17.56096 14.63512 17.56096 0.000618 2.4e-5 0.000618 +P 14.63512 17.56096 17.56096 2.4e-5 0.000618 0.000618 +P 0.00188 0.00188 2.9285 0.000281 0.000281 0.000922 +P 0.00188 2.9285 0.00188 0.000281 0.000922 0.000281 +P 2.9285 0.00188 0.00188 0.000922 0.000281 0.000281 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.4730107 stress="-9.89831 -0.16138 -0.16138 -0.16138 -9.89831 -0.16138 -0.16138 -0.16138 -9.89831" pbc="T T T" +In 10.60425 7.02365 7.02365 0.006662 -0.000446 -0.000446 +In 7.02365 10.60425 7.02365 -0.000446 0.006662 -0.000446 +In 7.02365 7.02365 10.60425 -0.000446 -0.000446 0.006662 +In 13.12094 10.37613 7.46731 0.00025 0.009673 0.001744 +In 13.12094 7.46731 10.37613 0.00025 0.001744 0.009673 +In 10.37613 13.12094 7.46731 0.009673 0.00025 0.001744 +In 10.37613 7.46731 13.12094 0.009673 0.001744 0.00025 +In 7.46731 13.12094 10.37613 0.001744 0.00025 0.009673 +In 7.46731 10.37613 13.12094 0.001744 0.009673 0.00025 +In 10.23416 10.23416 4.36313 0.00426 0.00426 -0.005507 +In 10.23416 4.36313 10.23416 0.00426 -0.005507 0.00426 +In 4.36313 10.23416 10.23416 -0.005507 0.00426 0.00426 +In 7.33889 7.33889 4.34662 0.002298 0.002298 -0.005192 +In 7.33889 4.34662 7.33889 0.002298 -0.005192 0.002298 +In 4.34662 7.33889 7.33889 -0.005192 0.002298 0.002298 +In 13.06851 13.06851 10.17931 0.005764 0.005764 -0.003446 +In 13.06851 10.17931 13.06851 0.005764 -0.003446 0.005764 +In 10.17931 13.06851 13.06851 -0.003446 0.005764 0.005764 +In 13.204 7.33053 4.37365 0.008399 0.00107 -0.008033 +In 13.204 4.37365 7.33053 0.008399 -0.008033 0.00107 +In 7.33053 13.204 4.37365 0.00107 0.008399 -0.008033 +In 4.37365 13.204 7.33053 -0.008033 0.008399 0.00107 +In 7.33053 4.37365 13.204 0.00107 -0.008033 0.008399 +In 4.37365 7.33053 13.204 -0.008033 0.00107 0.008399 +In 10.26164 4.36091 4.36091 0.002079 -0.003817 -0.003817 +In 4.36091 10.26164 4.36091 -0.003817 0.002079 -0.003817 +In 4.36091 4.36091 10.26164 -0.003817 -0.003817 0.002079 +In 16.07024 10.25427 10.25427 0.002367 0.00597 0.00597 +In 10.25427 16.07024 10.25427 0.00597 0.002367 0.00597 +In 10.25427 10.25427 16.07024 0.00597 0.00597 0.002367 +In 16.07839 7.34299 7.34299 0.005067 -0.002986 -0.002986 +In 13.17728 13.17728 4.41513 0.000305 0.000305 -0.005528 +In 13.17728 4.41513 13.17728 0.000305 -0.005528 0.000305 +In 7.34299 16.07839 7.34299 -0.002986 0.005067 -0.002986 +In 7.34299 7.34299 16.07839 -0.002986 -0.002986 0.005067 +In 4.41513 13.17728 13.17728 -0.005528 0.000305 0.000305 +In 10.26373 7.31571 1.4388 0.006343 0.001505 -0.009045 +In 7.31571 10.26373 1.4388 0.001505 0.006343 -0.009045 +In 10.26373 1.4388 7.31571 0.006343 -0.009045 0.001505 +In 7.31571 1.4388 10.26373 0.001505 -0.009045 0.006343 +In 1.4388 10.26373 7.31571 -0.009045 0.006343 0.001505 +In 1.4388 7.31571 10.26373 -0.009045 0.001505 0.006343 +In 4.39326 4.39326 4.39326 -0.000243 -0.000243 -0.000243 +In 16.07944 13.18091 7.32464 0.003838 0.002877 0.002906 +In 13.18091 16.07944 7.32464 0.002877 0.003838 0.002906 +In 16.07944 7.32464 13.18091 0.003838 0.002906 0.002877 +In 13.18091 7.32464 16.07944 0.002877 0.002906 0.003838 +In 7.32464 16.07944 13.18091 0.002906 0.003838 0.002877 +In 7.32464 13.18091 16.07944 0.002906 0.002877 0.003838 +In 16.08723 10.2596 4.40982 0.004422 0.000477 -0.004529 +In 16.08723 4.40982 10.2596 0.004422 -0.004529 0.000477 +In 10.2596 16.08723 4.40982 0.000477 0.004422 -0.004529 +In 10.2596 4.40982 16.08723 0.000477 -0.004529 0.004422 +In 4.40982 16.08723 10.2596 -0.004529 0.004422 0.000477 +In 4.40982 10.2596 16.08723 -0.004529 0.000477 0.004422 +In 13.16771 10.25301 1.45452 0.000395 0.002963 -0.005644 +In 10.25301 13.16771 1.45452 0.002963 0.000395 -0.005644 +In 13.16771 1.45452 10.25301 0.000395 -0.005644 0.002963 +In 10.25301 1.45452 13.16771 0.002963 -0.005644 0.000395 +In 1.45452 13.16771 10.25301 -0.005644 0.000395 0.002963 +In 1.45452 10.25301 13.16771 -0.005644 0.002963 0.000395 +In 7.32417 4.39703 1.45556 0.001548 0.001785 -0.008242 +In 7.32417 1.45556 4.39703 0.001548 -0.008242 0.001785 +In 4.39703 7.32417 1.45556 0.001785 0.001548 -0.008242 +In 4.39703 1.45556 7.32417 0.001785 -0.008242 0.001548 +In 1.45556 7.32417 4.39703 -0.008242 0.001548 0.001785 +In 1.45556 4.39703 7.32417 -0.008242 0.001785 0.001548 +In 16.06666 13.15319 13.15319 0.00652 0.006714 0.006714 +In 13.15319 16.06666 13.15319 0.006714 0.00652 0.006714 +In 13.15319 13.15319 16.06666 0.006714 0.006714 0.00652 +In 16.09788 4.39292 4.39292 0.001068 -0.000915 -0.000915 +In 4.39292 16.09788 4.39292 -0.000915 0.001068 -0.000915 +In 4.39292 4.39292 16.09788 -0.000915 -0.000915 0.001068 +In 13.17768 4.391 1.45971 0.002823 5.6e-5 -0.007628 +In 13.17768 1.45971 4.391 0.002823 -0.007628 5.6e-5 +In 4.391 13.17768 1.45971 5.6e-5 0.002823 -0.007628 +In 1.45971 13.17768 4.391 -0.007628 0.002823 5.6e-5 +In 4.391 1.45971 13.17768 5.6e-5 -0.007628 0.002823 +In 1.45971 4.391 13.17768 -0.007628 5.6e-5 0.002823 +In 16.07166 16.07166 10.24281 0.005664 0.005664 0.003655 +In 16.07166 10.24281 16.07166 0.005664 0.003655 0.005664 +In 10.24281 16.07166 16.07166 0.003655 0.005664 0.005664 +In 16.10303 7.31976 1.45738 -0.000195 0.0001 -0.008262 +In 16.10303 1.45738 7.31976 -0.000195 -0.008262 0.0001 +In 7.31976 16.10303 1.45738 0.0001 -0.000195 -0.008262 +In 1.45738 16.10303 7.31976 -0.008262 -0.000195 0.0001 +In 7.31976 1.45738 16.10303 0.0001 -0.008262 -0.000195 +In 1.45738 7.31976 16.10303 -0.008262 0.0001 -0.000195 +In 10.25516 1.45368 1.45368 0.004623 -0.007533 -0.007533 +In 1.45368 10.25516 1.45368 -0.007533 0.004623 -0.007533 +In 1.45368 1.45368 10.25516 -0.007533 -0.007533 0.004623 +In 16.09717 16.09717 4.38978 -0.002003 -0.002003 0.001592 +In 16.09717 4.38978 16.09717 -0.002003 0.001592 -0.002003 +In 16.09299 13.17094 1.45976 -0.004466 -6.6e-5 -0.003467 +In 4.38978 16.09717 16.09717 0.001592 -0.002003 -0.002003 +In 13.17094 16.09299 1.45976 -6.6e-5 -0.004466 -0.003467 +In 16.09299 1.45976 13.17094 -0.004466 -0.003467 -6.6e-5 +In 13.17094 1.45976 16.09299 -6.6e-5 -0.003467 -0.004466 +In 1.45976 16.09299 13.17094 -0.003467 -0.004466 -6.6e-5 +In 1.45976 13.17094 16.09299 -0.003467 -6.6e-5 -0.004466 +In 4.39174 1.46464 1.46464 0.000236 -0.003774 -0.003774 +In 1.46464 4.39174 1.46464 -0.003774 0.000236 -0.003774 +In 1.46464 1.46464 4.39174 -0.003774 -0.003774 0.000236 +In 16.09236 16.09236 16.09236 -0.003578 -0.003578 -0.003578 +In 16.09833 1.46221 1.46221 -0.000333 -0.003728 -0.003728 +In 1.46221 16.09833 1.46221 -0.003728 -0.000333 -0.003728 +In 1.46221 1.46221 16.09833 -0.003728 -0.003728 -0.000333 +P 11.4939 11.4939 9.00358 0.001228 0.001228 -0.009638 +P 11.4939 9.00358 11.4939 0.001228 -0.009638 0.001228 +P 9.00358 11.4939 11.4939 -0.009638 0.001228 0.001228 +P 11.7714 8.8601 5.85163 0.001469 -0.009728 -0.003749 +P 11.7714 5.85163 8.8601 0.001469 -0.003749 -0.009728 +P 8.8601 11.7714 5.85163 -0.009728 0.001469 -0.003749 +P 8.8601 5.85163 11.7714 -0.009728 -0.003749 0.001469 +P 5.85163 11.7714 8.8601 -0.003749 0.001469 -0.009728 +P 5.85163 8.8601 11.7714 -0.003749 -0.009728 0.001469 +P 8.75898 5.84216 5.84216 -0.000367 -0.008469 -0.008469 +P 5.84216 8.75898 5.84216 -0.008469 -0.000367 -0.008469 +P 5.84216 5.84216 8.75898 -0.008469 -0.008469 -0.000367 +P 14.61267 8.79181 8.79181 0.002282 -0.003741 -0.003741 +P 8.79181 14.61267 8.79181 -0.003741 0.002282 -0.003741 +P 8.79181 8.79181 14.61267 -0.003741 -0.003741 0.002282 +P 8.78834 8.78834 2.89164 -0.00447 -0.00447 0.002273 +P 8.78834 2.89164 8.78834 -0.00447 0.002273 -0.00447 +P 2.89164 8.78834 8.78834 0.002273 -0.00447 -0.00447 +P 14.59787 11.70448 11.70448 -0.002738 -0.0053 -0.0053 +P 11.70448 14.59787 11.70448 -0.0053 -0.002738 -0.0053 +P 11.70448 11.70448 14.59787 -0.0053 -0.0053 -0.002738 +P 14.61865 11.70034 5.87835 0.003666 -0.003446 -0.007562 +P 11.70034 14.61865 5.87835 -0.003446 0.003666 -0.007562 +P 14.61865 5.87835 11.70034 0.003666 -0.007562 -0.003446 +P 11.70034 5.87835 14.61865 -0.003446 -0.007562 0.003666 +P 5.87835 14.61865 11.70034 -0.007562 0.003666 -0.003446 +P 5.87835 11.70034 14.61865 -0.007562 -0.003446 0.003666 +P 14.63892 5.86174 5.86174 -0.000229 0.000337 0.000337 +P 11.71428 11.71428 2.93577 -0.001315 -0.001315 0.002753 +P 11.71428 2.93577 11.71428 -0.001315 0.002753 -0.001315 +P 5.86174 14.63892 5.86174 0.000337 -0.000229 0.000337 +P 5.86174 5.86174 14.63892 0.000337 0.000337 -0.000229 +P 2.93577 11.71428 11.71428 0.002753 -0.001315 -0.001315 +P 11.71528 5.86344 2.93028 -0.003807 -0.001535 0.001575 +P 11.71528 2.93028 5.86344 -0.003807 0.001575 -0.001535 +P 5.86344 11.71528 2.93028 -0.001535 -0.003807 0.001575 +P 2.93028 11.71528 5.86344 0.001575 -0.003807 -0.001535 +P 5.86344 2.93028 11.71528 -0.001535 0.001575 -0.003807 +P 2.93028 5.86344 11.71528 0.001575 -0.001535 -0.003807 +P 5.85753 5.85753 2.92981 -0.001266 -0.001266 0.001066 +P 5.85753 2.92981 5.85753 -0.001266 0.001066 -0.001266 +P 2.92981 5.85753 5.85753 0.001066 -0.001266 -0.001266 +P 14.60016 14.60016 8.80453 0.003589 0.003589 -0.004716 +P 14.60016 8.80453 14.60016 0.003589 -0.004716 0.003589 +P 8.80453 14.60016 14.60016 -0.004716 0.003589 0.003589 +P 14.64785 8.79851 2.91628 0.002195 -0.0017 0.00173 +P 14.64785 2.91628 8.79851 0.002195 0.00173 -0.0017 +P 8.79851 14.64785 2.91628 -0.0017 0.002195 0.00173 +P 8.79851 2.91628 14.64785 -0.0017 0.00173 0.002195 +P 2.91628 14.64785 8.79851 0.00173 0.002195 -0.0017 +P 2.91628 8.79851 14.64785 0.00173 -0.0017 0.002195 +P 8.77688 2.91709 2.91709 -0.004856 1.0e-5 1.0e-5 +P 2.91709 8.77688 2.91709 1.0e-5 -0.004856 1.0e-5 +P 2.91709 2.91709 8.77688 1.0e-5 1.0e-5 -0.004856 +P 17.54852 11.71487 8.78871 0.007567 -0.005124 -0.004542 +P 17.54852 8.78871 11.71487 0.007567 -0.004542 -0.005124 +P 11.71487 17.54852 8.78871 -0.005124 0.007567 -0.004542 +P 8.78871 17.54852 11.71487 -0.004542 0.007567 -0.005124 +P 11.71487 8.78871 17.54852 -0.005124 -0.004542 0.007567 +P 8.78871 11.71487 17.54852 -0.004542 -0.005124 0.007567 +P 17.55273 8.78277 5.85936 0.006603 -0.004204 -0.002929 +P 17.55273 5.85936 8.78277 0.006603 -0.002929 -0.004204 +P 8.78277 17.55273 5.85936 -0.004204 0.006603 -0.002929 +P 5.85936 17.55273 8.78277 -0.002929 0.006603 -0.004204 +P 8.78277 5.85936 17.55273 -0.004204 -0.002929 0.006603 +P 5.85936 8.78277 17.55273 -0.002929 -0.004204 0.006603 +P 14.63135 14.63135 14.63135 0.001864 0.001864 0.001864 +P 14.63217 14.63217 2.92924 0.001155 0.001155 -0.000262 +P 14.63217 2.92924 14.63217 0.001155 -0.000262 0.001155 +P 2.92924 14.63217 14.63217 -0.000262 0.001155 0.001155 +P 14.63714 2.92864 2.92864 -0.002267 0.004014 0.004014 +P 2.92864 14.63714 2.92864 0.004014 -0.002267 0.004014 +P 2.92864 2.92864 14.63714 0.004014 0.004014 -0.002267 +P 2.93098 2.93098 2.93098 0.002109 0.002109 0.002109 +P 17.5521 14.62995 11.7135 0.006055 0.001437 0.001867 +P 17.5521 11.7135 14.62995 0.006055 0.001867 0.001437 +P 14.62995 17.5521 11.7135 0.001437 0.006055 0.001867 +P 14.62995 11.7135 17.5521 0.001437 0.001867 0.006055 +P 11.7135 17.5521 14.62995 0.001867 0.006055 0.001437 +P 11.7135 14.62995 17.5521 0.001867 0.001437 0.006055 +P 17.5585 14.6356 5.85942 0.006053 -0.001342 -0.001049 +P 14.6356 17.5585 5.85942 -0.001342 0.006053 -0.001049 +P 17.5585 5.85942 14.6356 0.006053 -0.001049 -0.001342 +P 14.6356 5.85942 17.5585 -0.001342 -0.001049 0.006053 +P 17.5568 11.70974 2.93199 0.007813 -0.001525 0.000526 +P 5.85942 17.5585 14.6356 -0.001049 0.006053 -0.001342 +P 5.85942 14.6356 17.5585 -0.001049 -0.001342 0.006053 +P 11.70974 17.5568 2.93199 -0.001525 0.007813 0.000526 +P 17.5568 2.93199 11.70974 0.007813 0.000526 -0.001525 +P 11.70974 2.93199 17.5568 -0.001525 0.000526 0.007813 +P 0.00186 5.85689 2.92919 0.002518 0.000179 0.00416 +P 2.93199 17.5568 11.70974 0.000526 0.007813 -0.001525 +P 0.00186 2.92919 5.85689 0.002518 0.00416 0.000179 +P 2.93199 11.70974 17.5568 0.000526 -0.001525 0.007813 +P 5.85689 0.00186 2.92919 0.000179 0.002518 0.00416 +P 2.92919 0.00186 5.85689 0.00416 0.002518 0.000179 +P 5.85689 2.92919 0.00186 0.000179 0.00416 0.002518 +P 2.92919 5.85689 0.00186 0.00416 0.000179 0.002518 +P 17.55049 17.55049 8.79213 0.006684 0.006684 -0.002682 +P 17.55049 8.79213 17.55049 0.006684 -0.002682 0.006684 +P 8.79213 17.55049 17.55049 -0.002682 0.006684 0.006684 +P 17.56084 17.56084 14.63507 0.003772 0.003772 0.001203 +P 17.56084 14.63507 17.56084 0.003772 0.001203 0.003772 +P 14.63507 17.56084 17.56084 0.001203 0.003772 0.003772 +P 0.00175 0.00175 2.92851 0.002406 0.002406 0.001809 +P 0.00175 2.92851 0.00175 0.002406 0.001809 0.002406 +P 2.92851 0.00175 0.00175 0.001809 0.002406 0.002406 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47360019 stress="-9.85844 -0.16975 -0.16975 -0.16975 -9.85844 -0.16975 -0.16975 -0.16975 -9.85844" pbc="T T T" +In 10.6066 7.02095 7.02095 -0.003 0.002182 0.002182 +In 7.02095 10.6066 7.02095 0.002182 -0.003 0.002182 +In 7.02095 7.02095 10.6066 0.002182 0.002182 -0.003 +In 13.12212 10.37618 7.46623 -0.0008 0.006149 0.000721 +In 13.12212 7.46623 10.37618 -0.0008 0.000721 0.006149 +In 10.37618 13.12212 7.46623 0.006149 -0.0008 0.000721 +In 10.37618 7.46623 13.12212 0.006149 0.000721 -0.0008 +In 7.46623 13.12212 10.37618 0.000721 -0.0008 0.006149 +In 7.46623 10.37618 13.12212 0.000721 0.006149 -0.0008 +In 10.23441 10.23441 4.36262 0.000931 0.000931 -0.002382 +In 10.23441 4.36262 10.23441 0.000931 -0.002382 0.000931 +In 4.36262 10.23441 10.23441 -0.002382 0.000931 0.000931 +In 7.33903 7.33903 4.3461 -3.0e-5 -3.0e-5 -0.002259 +In 7.33903 4.3461 7.33903 -3.0e-5 -0.002259 -3.0e-5 +In 4.3461 7.33903 7.33903 -0.002259 -3.0e-5 -3.0e-5 +In 13.06985 13.06985 10.17916 0.002956 0.002956 -0.004518 +In 13.06985 10.17916 13.06985 0.002956 -0.004518 0.002956 +In 10.17916 13.06985 13.06985 -0.004518 0.002956 0.002956 +In 13.20468 7.33043 4.37287 0.007197 -0.001059 -0.007108 +In 13.20468 4.37287 7.33043 0.007197 -0.007108 -0.001059 +In 7.33043 13.20468 4.37287 -0.001059 0.007197 -0.007108 +In 4.37287 13.20468 7.33043 -0.007108 0.007197 -0.001059 +In 7.33043 4.37287 13.20468 -0.001059 -0.007108 0.007197 +In 4.37287 7.33043 13.20468 -0.007108 -0.001059 0.007197 +In 10.26178 4.36025 4.36025 0.000349 -0.003778 -0.003778 +In 4.36025 10.26178 4.36025 -0.003778 0.000349 -0.003778 +In 4.36025 4.36025 10.26178 -0.003778 -0.003778 0.000349 +In 16.0704 10.2545 10.2545 0.00376 0.003187 0.003187 +In 10.2545 16.0704 10.2545 0.003187 0.00376 0.003187 +In 10.2545 10.2545 16.0704 0.003187 0.003187 0.00376 +In 16.079 7.3427 7.3427 0.003246 -0.002425 -0.002425 +In 13.17725 13.17725 4.41488 0.000704 0.000704 -0.004943 +In 13.17725 4.41488 13.17725 0.000704 -0.004943 0.000704 +In 7.3427 16.079 7.3427 -0.002425 0.003246 -0.002425 +In 7.3427 7.3427 16.079 -0.002425 -0.002425 0.003246 +In 4.41488 13.17725 13.17725 -0.004943 0.000704 0.000704 +In 10.2637 7.31585 1.43866 0.004584 -0.001468 -0.006241 +In 7.31585 10.2637 1.43866 -0.001468 0.004584 -0.006241 +In 10.2637 1.43866 7.31585 0.004584 -0.006241 -0.001468 +In 7.31585 1.43866 10.2637 -0.001468 -0.006241 0.004584 +In 1.43866 10.2637 7.31585 -0.006241 0.004584 -0.001468 +In 1.43866 7.31585 10.2637 -0.006241 -0.001468 0.004584 +In 4.39324 4.39324 4.39324 0.000361 0.000361 0.000361 +In 16.07957 13.18067 7.32473 0.004964 0.003035 0.001413 +In 13.18067 16.07957 7.32473 0.003035 0.004964 0.001413 +In 16.07957 7.32473 13.18067 0.004964 0.001413 0.003035 +In 13.18067 7.32473 16.07957 0.003035 0.001413 0.004964 +In 7.32473 16.07957 13.18067 0.001413 0.004964 0.003035 +In 7.32473 13.18067 16.07957 0.001413 0.003035 0.004964 +In 16.08779 10.25945 4.40915 0.005014 5.8e-5 -0.001881 +In 16.08779 4.40915 10.25945 0.005014 -0.001881 5.8e-5 +In 10.25945 16.08779 4.40915 5.8e-5 0.005014 -0.001881 +In 10.25945 4.40915 16.08779 5.8e-5 -0.001881 0.005014 +In 4.40915 16.08779 10.25945 -0.001881 0.005014 5.8e-5 +In 4.40915 10.25945 16.08779 -0.001881 5.8e-5 0.005014 +In 13.16799 10.25309 1.45437 -0.001782 0.000952 -0.003657 +In 10.25309 13.16799 1.45437 0.000952 -0.001782 -0.003657 +In 13.16799 1.45437 10.25309 -0.001782 -0.003657 0.000952 +In 10.25309 1.45437 13.16799 0.000952 -0.003657 -0.001782 +In 1.45437 13.16799 10.25309 -0.003657 -0.001782 0.000952 +In 1.45437 10.25309 13.16799 -0.003657 0.000952 -0.001782 +In 7.32429 4.39707 1.45529 -0.000127 0.001147 -0.005194 +In 7.32429 1.45529 4.39707 -0.000127 -0.005194 0.001147 +In 4.39707 7.32429 1.45529 0.001147 -0.000127 -0.005194 +In 4.39707 1.45529 7.32429 0.001147 -0.005194 -0.000127 +In 1.45529 7.32429 4.39707 -0.005194 -0.000127 0.001147 +In 1.45529 4.39707 7.32429 -0.005194 0.001147 -0.000127 +In 16.0673 13.15366 13.15366 0.002439 0.002929 0.002929 +In 13.15366 16.0673 13.15366 0.002929 0.002439 0.002929 +In 13.15366 13.15366 16.0673 0.002929 0.002929 0.002439 +In 16.0979 4.39301 4.39301 0.001308 -0.001204 -0.001204 +In 4.39301 16.0979 4.39301 -0.001204 0.001308 -0.001204 +In 4.39301 4.39301 16.0979 -0.001204 -0.001204 0.001308 +In 13.17766 4.39117 1.45938 0.002663 -0.001044 -0.003745 +In 13.17766 1.45938 4.39117 0.002663 -0.003745 -0.001044 +In 4.39117 13.17766 1.45938 -0.001044 0.002663 -0.003745 +In 1.45938 13.17766 4.39117 -0.003745 0.002663 -0.001044 +In 4.39117 1.45938 13.17766 -0.001044 -0.003745 0.002663 +In 1.45938 4.39117 13.17766 -0.003745 -0.001044 0.002663 +In 16.07249 16.07249 10.24318 0.003315 0.003315 0.000674 +In 16.07249 10.24318 16.07249 0.003315 0.000674 0.003315 +In 10.24318 16.07249 16.07249 0.000674 0.003315 0.003315 +In 16.10289 7.31989 1.45701 0.001769 -0.002065 -0.005116 +In 16.10289 1.45701 7.31989 0.001769 -0.005116 -0.002065 +In 7.31989 16.10289 1.45701 -0.002065 0.001769 -0.005116 +In 1.45701 16.10289 7.31989 -0.005116 0.001769 -0.002065 +In 7.31989 1.45701 16.10289 -0.002065 -0.005116 0.001769 +In 1.45701 7.31989 16.10289 -0.005116 -0.002065 0.001769 +In 10.25531 1.45342 1.45342 0.002896 -0.004172 -0.004172 +In 1.45342 10.25531 1.45342 -0.004172 0.002896 -0.004172 +In 1.45342 1.45342 10.25531 -0.004172 -0.004172 0.002896 +In 16.09706 16.09706 4.39003 -0.001079 -0.001079 0.001267 +In 16.09706 4.39003 16.09706 -0.001079 0.001267 -0.001079 +In 16.09291 13.17093 1.45971 -0.002133 0.000684 -0.000515 +In 4.39003 16.09706 16.09706 0.001267 -0.001079 -0.001079 +In 13.17093 16.09291 1.45971 0.000684 -0.002133 -0.000515 +In 16.09291 1.45971 13.17093 -0.002133 -0.000515 0.000684 +In 13.17093 1.45971 16.09291 0.000684 -0.000515 -0.002133 +In 1.45971 16.09291 13.17093 -0.000515 -0.002133 0.000684 +In 1.45971 13.17093 16.09291 -0.000515 0.000684 -0.002133 +In 4.39182 1.46445 1.46445 0.000851 -0.001071 -0.001071 +In 1.46445 4.39182 1.46445 -0.001071 0.000851 -0.001071 +In 1.46445 1.46445 4.39182 -0.001071 -0.001071 0.000851 +In 16.09231 16.09231 16.09231 -0.0019 -0.0019 -0.0019 +In 16.0983 1.46213 1.46213 7.4e-5 -0.000702 -0.000702 +In 1.46213 16.0983 1.46213 -0.000702 7.4e-5 -0.000702 +In 1.46213 1.46213 16.0983 -0.000702 -0.000702 7.4e-5 +P 11.49592 11.49592 9.00132 -0.001172 -0.001172 -0.003682 +P 11.49592 9.00132 11.49592 -0.001172 -0.003682 -0.001172 +P 9.00132 11.49592 11.49592 -0.003682 -0.001172 -0.001172 +P 11.77187 8.85932 5.85041 0.002548 -0.003554 -2.2e-5 +P 11.77187 5.85041 8.85932 0.002548 -2.2e-5 -0.003554 +P 8.85932 11.77187 5.85041 -0.003554 0.002548 -2.2e-5 +P 8.85932 5.85041 11.77187 -0.003554 -2.2e-5 0.002548 +P 5.85041 11.77187 8.85932 -2.2e-5 0.002548 -0.003554 +P 5.85041 8.85932 11.77187 -2.2e-5 -0.003554 0.002548 +P 8.75859 5.84098 5.84098 0.003752 -0.004317 -0.004317 +P 5.84098 8.75859 5.84098 -0.004317 0.003752 -0.004317 +P 5.84098 5.84098 8.75859 -0.004317 -0.004317 0.003752 +P 14.6135 8.79154 8.79154 -0.001343 -0.001841 -0.001841 +P 8.79154 14.6135 8.79154 -0.001841 -0.001343 -0.001841 +P 8.79154 8.79154 14.6135 -0.001841 -0.001841 -0.001343 +P 8.78822 8.78822 2.89158 -0.001609 -0.001609 0.000302 +P 8.78822 2.89158 8.78822 -0.001609 0.000302 -0.001609 +P 2.89158 8.78822 8.78822 0.000302 -0.001609 -0.001609 +P 14.59832 11.70445 11.70445 -0.003596 -0.000704 -0.000704 +P 11.70445 14.59832 11.70445 -0.000704 -0.003596 -0.000704 +P 11.70445 11.70445 14.59832 -0.000704 -0.000704 -0.003596 +P 14.61961 11.70056 5.87722 0.001398 -0.004136 -0.004604 +P 11.70056 14.61961 5.87722 -0.004136 0.001398 -0.004604 +P 14.61961 5.87722 11.70056 0.001398 -0.004604 -0.004136 +P 11.70056 5.87722 14.61961 -0.004136 -0.004604 0.001398 +P 5.87722 14.61961 11.70056 -0.004604 0.001398 -0.004136 +P 5.87722 11.70056 14.61961 -0.004604 -0.004136 0.001398 +P 14.63899 5.86184 5.86184 -0.000108 -0.001108 -0.001108 +P 11.71431 11.71431 2.93571 5.1e-5 5.1e-5 -0.000487 +P 11.71431 2.93571 11.71431 5.1e-5 -0.000487 5.1e-5 +P 5.86184 14.63899 5.86184 -0.001108 -0.000108 -0.001108 +P 5.86184 5.86184 14.63899 -0.001108 -0.001108 -0.000108 +P 2.93571 11.71431 11.71431 -0.000487 5.1e-5 5.1e-5 +P 11.71513 5.8634 2.93019 -0.001766 -0.00152 -0.000182 +P 11.71513 2.93019 5.8634 -0.001766 -0.000182 -0.00152 +P 5.8634 11.71513 2.93019 -0.00152 -0.001766 -0.000182 +P 2.93019 11.71513 5.8634 -0.000182 -0.001766 -0.00152 +P 5.8634 2.93019 11.71513 -0.00152 -0.000182 -0.001766 +P 2.93019 5.8634 11.71513 -0.000182 -0.00152 -0.001766 +P 5.85752 5.85752 2.92969 -0.001704 -0.001704 -0.000242 +P 5.85752 2.92969 5.85752 -0.001704 -0.000242 -0.001704 +P 2.92969 5.85752 5.85752 -0.000242 -0.001704 -0.001704 +P 14.60126 14.60126 8.80387 0.002544 0.002544 0.000668 +P 14.60126 8.80387 14.60126 0.002544 0.000668 0.002544 +P 8.80387 14.60126 14.60126 0.000668 0.002544 0.002544 +P 14.64828 8.79858 2.91621 0.001401 -0.000964 -0.002074 +P 14.64828 2.91621 8.79858 0.001401 -0.002074 -0.000964 +P 8.79858 14.64828 2.91621 -0.000964 0.001401 -0.002074 +P 8.79858 2.91621 14.64828 -0.000964 -0.002074 0.001401 +P 2.91621 14.64828 8.79858 -0.002074 0.001401 -0.000964 +P 2.91621 8.79858 14.64828 -0.002074 -0.000964 0.001401 +P 8.77669 2.91677 2.91677 -0.003349 -0.000971 -0.000971 +P 2.91677 8.77669 2.91677 -0.000971 -0.003349 -0.000971 +P 2.91677 2.91677 8.77669 -0.000971 -0.000971 -0.003349 +P 17.54889 11.71463 8.78848 0.004713 -0.001908 -0.000411 +P 17.54889 8.78848 11.71463 0.004713 -0.000411 -0.001908 +P 11.71463 17.54889 8.78848 -0.001908 0.004713 -0.000411 +P 8.78848 17.54889 11.71463 -0.000411 0.004713 -0.001908 +P 11.71463 8.78848 17.54889 -0.001908 -0.000411 0.004713 +P 8.78848 11.71463 17.54889 -0.000411 -0.001908 0.004713 +P 17.55287 8.7827 5.85926 0.00577 -0.002041 -0.002588 +P 17.55287 5.85926 8.7827 0.00577 -0.002588 -0.002041 +P 8.7827 17.55287 5.85926 -0.002041 0.00577 -0.002588 +P 5.85926 17.55287 8.7827 -0.002588 0.00577 -0.002041 +P 8.7827 5.85926 17.55287 -0.002041 -0.002588 0.00577 +P 5.85926 8.7827 17.55287 -0.002588 -0.002041 0.00577 +P 14.6314 14.6314 14.6314 0.002233 0.002233 0.002233 +P 14.63212 14.63212 2.92936 0.002163 0.002163 -0.002317 +P 14.63212 2.92936 14.63212 0.002163 -0.002317 0.002163 +P 2.92936 14.63212 14.63212 -0.002317 0.002163 0.002163 +P 14.63698 2.92881 2.92881 -0.001981 0.002262 0.002262 +P 2.92881 14.63698 2.92881 0.002262 -0.001981 0.002262 +P 2.92881 2.92881 14.63698 0.002262 0.002262 -0.001981 +P 2.93104 2.93104 2.93104 0.000456 0.000456 0.000456 +P 17.55231 14.63009 11.71357 0.004792 0.001822 0.002079 +P 17.55231 11.71357 14.63009 0.004792 0.002079 0.001822 +P 14.63009 17.55231 11.71357 0.001822 0.004792 0.002079 +P 14.63009 11.71357 17.55231 0.001822 0.002079 0.004792 +P 11.71357 17.55231 14.63009 0.002079 0.004792 0.001822 +P 11.71357 14.63009 17.55231 0.002079 0.001822 0.004792 +P 17.55859 14.63537 5.85962 0.003835 0.000345 -0.001992 +P 14.63537 17.55859 5.85962 0.000345 0.003835 -0.001992 +P 17.55859 5.85962 14.63537 0.003835 -0.001992 0.000345 +P 14.63537 5.85962 17.55859 0.000345 -0.001992 0.003835 +P 17.55713 11.70959 2.93195 0.005664 0.001732 -0.002056 +P 5.85962 17.55859 14.63537 -0.001992 0.003835 0.000345 +P 5.85962 14.63537 17.55859 -0.001992 0.000345 0.003835 +P 11.70959 17.55713 2.93195 0.001732 0.005664 -0.002056 +P 17.55713 2.93195 11.70959 0.005664 -0.002056 0.001732 +P 11.70959 2.93195 17.55713 0.001732 -0.002056 0.005664 +P 0.00185 5.85704 2.92926 0.000615 -4.9e-5 0.001883 +P 2.93195 17.55713 11.70959 -0.002056 0.005664 0.001732 +P 0.00185 2.92926 5.85704 0.000615 0.001883 -4.9e-5 +P 2.93195 11.70959 17.55713 -0.002056 0.001732 0.005664 +P 5.85704 0.00185 2.92926 -4.9e-5 0.000615 0.001883 +P 2.92926 0.00185 5.85704 0.001883 0.000615 -4.9e-5 +P 5.85704 2.92926 0.00185 -4.9e-5 0.001883 0.000615 +P 2.92926 5.85704 0.00185 0.001883 -4.9e-5 0.000615 +P 17.55086 17.55086 8.79204 0.004568 0.004568 -0.002241 +P 17.55086 8.79204 17.55086 0.004568 -0.002241 0.004568 +P 8.79204 17.55086 17.55086 -0.002241 0.004568 0.004568 +P 17.56102 17.56102 14.63511 0.00125 0.00125 7.9e-5 +P 17.56102 14.63511 17.56102 0.00125 7.9e-5 0.00125 +P 14.63511 17.56102 17.56102 7.9e-5 0.00125 0.00125 +P 0.00181 0.00181 2.92864 0.000124 0.000124 0.000785 +P 0.00181 2.92864 0.00181 0.000124 0.000785 0.000124 +P 2.92864 0.00181 0.00181 0.000785 0.000124 0.000124 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83818554 stress="-14.42679 2.19845 0.69881 2.19845 -14.42679 0.69881 0.69881 0.69881 -13.31251" pbc="T T T" +In 9.87025 7.65155 7.42751 0.042772 -0.031749 -0.023067 +In 7.65155 9.87025 7.42751 -0.031749 0.042772 -0.023067 +In 7.1911 7.1911 10.33586 -0.03238 -0.03238 0.036336 +In 13.05749 10.32932 7.40942 -0.015545 0.014184 0.056167 +In 13.00804 7.4731 10.26754 -0.024934 0.033356 0.087808 +In 10.32932 13.05749 7.40942 0.014184 -0.015545 0.056167 +In 10.30741 7.46537 13.11334 0.04549 0.011699 -0.013765 +In 7.4731 13.00804 10.26754 0.033356 -0.024934 0.087808 +In 7.46537 10.30741 13.11334 0.011699 0.04549 -0.013765 +In 10.26448 10.26448 4.39111 -0.006083 -0.006083 0.016861 +In 10.24814 4.43854 10.20331 0.007623 0.009114 0.007261 +In 4.43854 10.24814 10.20331 0.009114 0.007623 0.007261 +In 7.2856 7.2856 4.36149 0.012746 0.012746 0.006038 +In 7.3397 4.38362 7.28047 -0.006566 -0.000775 0.008872 +In 4.38362 7.3397 7.28047 -0.000775 -0.006566 0.008872 +In 13.07526 13.07526 10.1811 -0.009547 -0.009547 0.01415 +In 13.08914 10.2292 13.09954 -0.015294 -0.037161 -0.001274 +In 10.2292 13.08914 13.09954 -0.037161 -0.015294 -0.001274 +In 13.10817 7.35071 4.45079 -0.003704 0.013832 0.008148 +In 13.05634 4.51685 7.35002 -0.010271 0.00818 0.0238 +In 7.35071 13.10817 4.45079 0.013832 -0.003704 0.008148 +In 4.51685 13.05634 7.35002 0.00818 -0.010271 0.0238 +In 7.32151 4.40393 13.16855 0.01406 0.010632 -0.012573 +In 4.40393 7.32151 13.16855 0.010632 0.01406 -0.012573 +In 10.23391 4.42639 4.41616 -0.011587 -0.002818 -0.000708 +In 4.42639 10.23391 4.41616 -0.002818 -0.011587 -0.000708 +In 4.37691 4.37691 10.24949 0.00889 0.00889 -0.004075 +In 16.06801 10.25668 10.24628 -0.006054 -0.000877 0.011705 +In 10.25668 16.06801 10.24628 -0.000877 -0.006054 0.011705 +In 10.25994 10.25994 16.09551 0.001247 0.001247 -0.004479 +In 16.06055 7.34686 7.33696 -0.005784 0.020634 0.034285 +In 13.17666 13.17666 4.40045 0.001967 0.001967 0.007283 +In 13.16067 4.4259 13.14924 0.011662 0.006618 0.011812 +In 7.34686 16.06055 7.33696 0.020634 -0.005784 0.034285 +In 7.31968 7.31968 16.10392 0.008884 0.008884 -0.001373 +In 4.4259 13.16067 13.14924 0.006618 0.011662 0.011812 +In 10.23773 7.33138 1.4687 0.005664 0.000732 -0.002232 +In 7.33138 10.23773 1.4687 0.000732 0.005664 -0.002232 +In 10.2444 1.46339 7.32619 -0.000853 0.000283 0.004884 +In 7.32767 1.4584 10.23935 -0.0011 -0.00284 0.009344 +In 1.46339 10.2444 7.32619 0.000283 -0.000853 0.004884 +In 1.4584 7.32767 10.23935 -0.00284 -0.0011 0.009344 +In 4.38157 4.38157 4.38203 0.003144 0.003144 0.013702 +In 16.0798 13.1652 7.32297 0.003612 0.003337 0.007089 +In 13.1652 16.0798 7.32297 0.003337 0.003612 0.007089 +In 16.06119 7.33431 13.14288 -0.004175 -0.008316 0.015646 +In 13.16342 7.32995 16.08198 0.010949 -0.004615 0.00256 +In 7.33431 16.06119 13.14288 -0.008316 -0.004175 0.015646 +In 7.32995 13.16342 16.08198 -0.004615 0.010949 0.00256 +In 16.07494 10.24907 4.4143 0.002473 0.010961 0.008797 +In 16.04554 4.43318 10.23629 -0.006102 0.01262 0.043849 +In 10.24907 16.07494 4.4143 0.010961 0.002473 0.008797 +In 10.24405 4.41885 16.07789 0.022727 0.001537 -0.001258 +In 4.43318 16.04554 10.23629 0.01262 -0.006102 0.043849 +In 4.41885 10.24405 16.07789 0.001537 0.022727 -0.001258 +In 13.17858 10.25117 1.46082 0.00435 -0.002319 0.00444 +In 10.25117 13.17858 1.46082 -0.002319 0.00435 0.00444 +In 13.16157 1.47891 10.23614 0.004392 0.00306 0.007033 +In 10.24819 1.47432 13.14678 0.002993 0.001043 0.006537 +In 1.47891 13.16157 10.23614 0.00306 0.004392 0.007033 +In 1.47432 10.24819 13.14678 0.001043 0.002993 0.006537 +In 7.31628 4.37155 1.45065 0.007131 0.003091 0.005553 +In 7.32166 1.45016 4.39389 0.006562 0.000521 0.009638 +In 4.37155 7.31628 1.45065 0.003091 0.007131 0.005553 +In 4.39864 1.44747 7.32001 0.004641 0.001688 0.022782 +In 1.45016 7.32166 4.39389 0.000521 0.006562 0.009638 +In 1.44747 4.39864 7.32001 0.001688 0.004641 0.022782 +In 16.09133 13.1706 13.15666 0.001377 -0.00541 0.002829 +In 13.1706 16.09133 13.15666 -0.00541 0.001377 0.002829 +In 13.18271 13.18271 16.10096 -0.005683 -0.005683 0.003872 +In 16.06974 4.405 4.40979 0.004725 0.005334 0.008795 +In 4.405 16.06974 4.40979 0.005334 0.004725 0.008795 +In 4.38231 4.38231 16.09088 0.002586 0.002586 0.009174 +In 13.15847 4.40716 1.47156 0.007756 -0.002115 -0.000456 +In 13.15882 1.48338 4.41462 0.001578 -0.001126 0.000634 +In 4.40716 13.15847 1.47156 -0.002115 0.007756 -0.000456 +In 1.48338 13.15882 4.41462 -0.001126 0.001578 0.000634 +In 4.39643 1.45285 13.15811 0.001379 0.002388 0.010985 +In 1.45285 4.39643 13.15811 0.002388 0.001379 0.010985 +In 16.07797 16.07797 10.23842 0.005009 0.005009 0.003403 +In 16.08673 10.25384 16.07143 -0.000174 -0.021131 0.004442 +In 10.25384 16.08673 16.07143 -0.021131 -0.000174 0.004442 +In 16.07414 7.3312 1.47728 0.005551 0.001258 0.002587 +In 16.06417 1.49053 7.33337 0.001494 0.00232 0.015308 +In 7.3312 16.07414 1.47728 0.001258 0.005551 0.002587 +In 1.49053 16.06417 7.33337 0.00232 0.001494 0.015308 +In 7.32355 1.44613 16.08276 0.000804 0.003292 0.006717 +In 1.44613 7.32355 16.08276 0.003292 0.000804 0.006717 +In 10.24303 1.46791 1.46724 0.000587 0.000286 0.000648 +In 1.46791 10.24303 1.46724 0.000286 0.000587 0.000648 +In 1.45156 1.45156 10.24018 0.005742 0.005742 0.026295 +In 16.10142 16.10142 4.40524 0.002473 0.002473 0.003802 +In 16.08689 4.40026 16.08877 0.008008 0.000385 0.009991 +In 16.11288 13.17329 1.47405 0.000359 0.000822 0.002769 +In 4.40026 16.08689 16.08877 0.000385 0.008008 0.009991 +In 13.17329 16.11288 1.47405 0.000822 0.000359 0.002769 +In 16.09273 1.47256 13.15978 0.007731 0.006601 0.010754 +In 13.16601 1.47656 16.08959 0.004539 0.002161 0.00514 +In 1.47256 16.09273 13.15978 0.006601 0.007731 0.010754 +In 1.47656 13.16601 16.08959 0.002161 0.004539 0.00514 +In 4.39167 1.44847 1.46532 0.002022 0.005327 0.01055 +In 1.44847 4.39167 1.46532 0.005327 0.002022 0.01055 +In 1.45671 1.45671 4.40167 0.005531 0.005531 0.010266 +In 16.10406 16.10406 16.09661 0.004126 0.004126 0.00676 +In 16.09125 1.47062 1.46842 0.00632 0.003479 0.006146 +In 1.47062 16.09125 1.46842 0.003479 0.00632 0.006146 +In 1.46189 1.46189 16.09251 0.00534 0.00534 0.011797 +P 11.48905 11.48905 9.03422 0.086225 0.086225 -0.118524 +P 11.46878 9.07456 11.54557 0.097793 -0.103739 0.026761 +P 9.07456 11.46878 11.54557 -0.103739 0.097793 0.026761 +P 11.63744 8.80758 5.93158 -0.000719 -0.00824 -0.023069 +P 11.52563 6.06044 8.74043 0.000184 -0.022094 -0.024205 +P 8.80758 11.63744 5.93158 -0.00824 -0.000719 -0.023069 +P 8.825 5.89337 11.72219 -0.018707 -0.008043 -0.002518 +P 6.06044 11.52563 8.74043 -0.022094 0.000184 -0.024205 +P 5.89337 8.825 11.72219 -0.008043 -0.018707 -0.002518 +P 8.77191 5.9069 5.87133 -0.010789 -0.016799 -0.016348 +P 5.9069 8.77191 5.87133 -0.016799 -0.010789 -0.016348 +P 5.83361 5.83361 8.73249 -0.003981 -0.003981 -0.000859 +P 14.58531 8.81517 8.78884 0.021752 -0.010875 -0.036734 +P 8.81517 14.58531 8.78884 -0.010875 0.021752 -0.036734 +P 8.78546 8.78546 14.6564 0.002363 0.002363 -0.004762 +P 8.78072 8.78072 2.941 -0.00401 -0.00401 0.002416 +P 8.77848 2.9354 8.78068 0.002204 9.8e-5 -0.008983 +P 2.9354 8.77848 8.78068 9.8e-5 0.002204 -0.008983 +P 14.61546 11.72258 11.71052 0.001185 0.002318 -0.014838 +P 11.72258 14.61546 11.71052 0.002318 0.001185 -0.014838 +P 11.72641 11.72641 14.6464 -0.005035 -0.005035 -0.007658 +P 14.59852 11.69927 5.8854 -0.003136 -0.007728 -0.008208 +P 11.69927 14.59852 5.8854 -0.007728 -0.003136 -0.008208 +P 14.55166 5.93269 11.66314 0.012654 -0.01871 -0.032779 +P 11.69119 5.89607 14.59886 -0.021402 -0.004009 -0.001275 +P 5.93269 14.55166 11.66314 -0.01871 0.012654 -0.032779 +P 5.89607 11.69119 14.59886 -0.004009 -0.021402 -0.001275 +P 14.60407 5.87992 5.87345 0.002253 -0.009188 -0.015414 +P 11.72082 11.72082 2.91729 -0.006089 -0.006089 0.003828 +P 11.69576 2.96047 11.68383 -0.005845 -0.003256 -0.008795 +P 5.87992 14.60407 5.87345 -0.009188 0.002253 -0.015414 +P 5.85527 5.85527 14.63865 -0.002236 -0.002236 -0.000671 +P 2.96047 11.69576 11.68383 -0.003256 -0.005845 -0.008795 +P 11.69944 5.87203 2.94046 -0.001748 -0.001269 -0.004058 +P 11.69215 2.95743 5.87595 -0.00082 -0.006976 -0.007083 +P 5.87203 11.69944 2.94046 -0.001269 -0.001748 -0.004058 +P 2.95743 11.69215 5.87595 -0.006976 -0.00082 -0.007083 +P 5.86418 2.93084 11.70339 -0.002427 -0.003134 -0.00355 +P 2.93084 5.86418 11.70339 -0.003134 -0.002427 -0.00355 +P 5.83157 5.83157 2.89303 0.000107 0.000107 0.001672 +P 5.84846 2.91763 5.84922 -0.000671 0.002604 -0.013746 +P 2.91763 5.84846 5.84922 0.002604 -0.000671 -0.013746 +P 14.60277 14.60277 8.79662 -0.004435 -0.004435 -0.002713 +P 14.60235 8.80318 14.6047 0.000707 0.022027 -0.005692 +P 8.80318 14.60235 14.6047 0.022027 0.000707 -0.005692 +P 14.60489 8.78318 2.95912 -0.005217 -0.006832 -0.006682 +P 14.56879 2.99293 8.76412 0.000953 -0.011948 -0.01575 +P 8.78318 14.60489 2.95912 -0.006832 -0.005217 -0.006682 +P 8.78676 2.93239 14.62576 -0.006498 -0.00077 -0.005006 +P 2.99293 14.56879 8.76412 -0.011948 0.000953 -0.01575 +P 2.93239 8.78676 14.62576 -0.00077 -0.006498 -0.005006 +P 8.78193 2.93487 2.94228 -0.000172 0.00122 -0.005054 +P 2.93487 8.78193 2.94228 0.00122 -0.000172 -0.005054 +P 2.91971 2.91971 8.77402 -0.000131 -0.000131 -0.013765 +P 17.55736 11.70733 8.78434 -0.002053 -0.001763 -0.007129 +P 17.55455 8.78998 11.69876 -0.000945 0.001567 -0.01022 +P 11.70733 17.55736 8.78434 -0.001763 -0.002053 -0.007129 +P 8.78998 17.55455 11.69876 0.001567 -0.000945 -0.01022 +P 11.71177 8.78523 0.0043 -0.006717 -0.000232 -0.001444 +P 8.78523 11.71177 0.0043 -0.000232 -0.006717 -0.001444 +P 17.55019 8.78525 5.86759 0.006804 -0.006565 -0.014093 +P 17.54371 5.87118 8.78234 0.007933 -0.007561 -0.023657 +P 8.78525 17.55019 5.86759 -0.006565 0.006804 -0.014093 +P 5.87118 17.54371 8.78234 -0.007561 0.007933 -0.023657 +P 8.78153 5.8539 0.0044 -0.006475 -0.001135 0.000609 +P 5.8539 8.78153 0.0044 -0.001135 -0.006475 0.000609 +P 14.64552 14.64552 14.63299 -0.001375 -0.001375 -0.004622 +P 14.64245 14.64245 2.93204 -0.004201 -0.004201 -0.002746 +P 14.62284 2.94542 14.61711 -0.007027 -0.002184 -0.011154 +P 2.94542 14.62284 14.61711 -0.002184 -0.007027 -0.011154 +P 14.62393 2.93564 2.93407 -0.006288 -0.003475 -0.00669 +P 2.93564 14.62393 2.93407 -0.003475 -0.006288 -0.00669 +P 2.92236 2.92236 14.6185 -0.001513 -0.001513 -0.011045 +P 2.91632 2.91632 2.92413 -0.004067 -0.004067 -0.012962 +P 0.00968 14.63127 11.69675 -0.002136 -0.002794 -0.007504 +P 0.01153 11.7106 14.61908 -0.001037 0.001284 -0.004168 +P 14.63127 0.00968 11.69675 -0.002794 -0.002136 -0.007504 +P 14.65021 11.71583 0.00346 -0.004113 0.001012 -0.002183 +P 11.7106 0.01153 14.61908 0.001284 -0.001037 -0.004168 +P 11.71583 14.65021 0.00346 0.001012 -0.004113 -0.002183 +P 0.00423 14.62617 5.8655 -0.006015 -0.005571 -0.005404 +P 14.62617 0.00423 5.8655 -0.005571 -0.006015 -0.005404 +P 17.53936 5.86656 14.61203 -0.002303 0.001693 -0.01235 +P 14.62571 5.86386 17.55924 -0.010346 0.003227 -0.007687 +P 0.0052 11.70339 2.94832 -0.002663 -0.003869 -0.003678 +P 5.86656 17.53936 14.61203 0.001693 -0.002303 -0.01235 +P 5.86386 14.62571 17.55924 0.003227 -0.010346 -0.007687 +P 11.70339 0.0052 2.94832 -0.003869 -0.002663 -0.003678 +P 17.5392 2.94891 11.68642 -0.000141 -0.008609 -0.019722 +P 11.70169 2.94361 17.55569 -0.009372 -0.002546 -0.002036 +P 17.54351 5.8573 2.9342 -0.002346 -0.001988 -0.009048 +P 2.94891 17.5392 11.68642 -0.008609 -0.000141 -0.019722 +P 17.54732 2.93141 5.86006 -0.004404 -0.006164 -0.013317 +P 2.94361 11.70169 17.55569 -0.002546 -0.009372 -0.002036 +P 5.8573 17.54351 2.9342 -0.001988 -0.002346 -0.009048 +P 2.93141 17.54732 5.86006 -0.006164 -0.004404 -0.013317 +P 5.85107 2.9083 17.54813 -0.000571 0.000367 -0.007644 +P 2.9083 5.85107 17.54813 0.000367 -0.000571 -0.007644 +P 17.54992 17.54992 8.77176 -0.004438 -0.004438 -0.009925 +P 17.54689 8.78713 17.55978 -0.000325 0.006032 -0.003407 +P 8.78713 17.54689 17.55978 0.006032 -0.000325 -0.003407 +P 0.00398 0.00398 14.6221 -0.004822 -0.004822 -0.009965 +P 0.01166 14.63397 17.55794 -0.003659 -0.003539 -0.004823 +P 14.63397 0.01166 17.55794 -0.003539 -0.003659 -0.004823 +P 17.56107 17.56107 2.92803 -0.005296 -0.005296 -0.008183 +P 17.55353 2.93009 17.55473 -0.005779 -0.003171 -0.010857 +P 2.93009 17.55353 17.55473 -0.003171 -0.005779 -0.010857 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.84304386 stress="-14.38057 1.94482 0.62964 1.94482 -14.38057 0.62964 0.62964 0.62964 -13.2905" pbc="T T T" +In 9.87231 7.65002 7.42639 0.030286 -0.028517 -0.024723 +In 7.65002 9.87231 7.42639 -0.028517 0.030286 -0.024723 +In 7.18953 7.18953 10.33761 -0.030767 -0.030767 0.028005 +In 13.05674 10.33001 7.41213 0.005708 -0.003523 0.015937 +In 13.00683 7.47471 10.27178 -0.000947 0.006538 0.045176 +In 10.33001 13.05674 7.41213 -0.003523 0.005708 0.015937 +In 10.30961 7.46593 13.11268 0.0246 -0.001596 -0.004137 +In 7.47471 13.00683 10.27178 0.006538 -0.000947 0.045176 +In 7.46593 10.30961 13.11268 -0.001596 0.0246 -0.004137 +In 10.26418 10.26418 4.39192 -0.005383 -0.005383 0.006521 +In 10.2485 4.43898 10.20366 0.002031 0.005179 0.000771 +In 4.43898 10.2485 10.20366 0.005179 0.002031 0.000771 +In 7.28622 7.28622 4.36178 0.006928 0.006928 0.001132 +In 7.33939 4.38358 7.28089 -0.00494 -0.003276 0.00421 +In 4.38358 7.33939 7.28089 -0.003276 -0.00494 0.00421 +In 13.0748 13.0748 10.18179 0.006723 0.006723 0.014587 +In 13.0884 10.22741 13.09947 -0.00148 -0.020423 0.001357 +In 10.22741 13.0884 13.09947 -0.020423 -0.00148 0.001357 +In 13.10799 7.35138 4.45119 3.9e-5 0.004393 0.002278 +In 13.05585 4.51724 7.35117 -0.003666 0.001771 0.009591 +In 7.35138 13.10799 4.45119 0.004393 3.9e-5 0.002278 +In 4.51724 13.05585 7.35117 0.001771 -0.003666 0.009591 +In 7.32219 4.40444 13.16794 0.005766 0.004907 -0.006555 +In 4.40444 7.32219 13.16794 0.004907 0.005766 -0.006555 +In 10.23335 4.42625 4.41612 -0.005369 -0.004258 -0.002562 +In 4.42625 10.23335 4.41612 -0.004258 -0.005369 -0.002562 +In 4.37734 4.37734 10.24929 0.003202 0.003202 -0.004211 +In 16.06771 10.25664 10.24684 -0.004455 -0.002389 -0.000108 +In 10.25664 16.06771 10.24684 -0.002389 -0.004455 -0.000108 +In 10.26 10.26 16.0953 -6.8e-5 -6.8e-5 -0.003636 +In 16.06027 7.34786 7.33862 -0.000234 0.007235 0.010946 +In 13.17675 13.17675 4.40081 -0.000673 -0.000673 0.004516 +In 13.16124 4.42622 13.14981 0.004639 0.006387 0.002973 +In 7.34786 16.06027 7.33862 0.007235 -0.000234 0.010946 +In 7.32011 7.32011 16.10385 0.005076 0.005076 -0.003107 +In 4.42622 13.16124 13.14981 0.006387 0.004639 0.002973 +In 10.238 7.33142 1.46859 0.001898 -0.00072 -0.001028 +In 7.33142 10.238 1.46859 -0.00072 0.001898 -0.001028 +In 10.24436 1.46341 7.32642 -0.001015 -0.001046 -0.000782 +In 7.32762 1.45827 10.2398 -0.001634 -0.002078 0.000132 +In 1.46341 10.24436 7.32642 -0.001046 -0.001015 -0.000782 +In 1.45827 7.32762 10.2398 -0.002078 -0.001634 0.000132 +In 4.38172 4.38172 4.38269 0.001153 0.001153 0.003948 +In 16.07997 13.16536 7.32331 -0.001071 -0.000557 0.001784 +In 13.16536 16.07997 7.32331 -0.000557 -0.001071 0.001784 +In 16.06099 7.33391 13.14364 -0.006872 -0.004226 0.004729 +In 13.16395 7.32973 16.0821 0.003666 0.000201 -0.003979 +In 7.33391 16.06099 13.14364 -0.004226 -0.006872 0.004729 +In 7.32973 13.16395 16.0821 0.000201 0.003666 -0.003979 +In 16.07506 10.24959 4.41472 -4.8e-5 0.004063 0.004013 +In 16.04525 4.43378 10.2384 -0.000847 0.00322 0.016833 +In 10.24959 16.07506 4.41472 0.004063 -4.8e-5 0.004013 +In 10.24514 4.41892 16.07783 0.009211 -0.000841 6.5e-5 +In 4.43378 16.04525 10.2384 0.00322 -0.000847 0.016833 +In 4.41892 10.24514 16.07783 -0.000841 0.009211 6.5e-5 +In 13.17879 10.25105 1.46104 0.000349 -0.001281 0.002825 +In 10.25105 13.17879 1.46104 -0.001281 0.000349 0.002825 +In 13.16179 1.47906 10.23648 0.002081 0.001392 0.00014 +In 10.24833 1.47437 13.14709 0.000634 0.000337 0.002861 +In 1.47906 13.16179 10.23648 0.001392 0.002081 0.00014 +In 1.47437 10.24833 13.14709 0.000337 0.000634 0.002861 +In 7.31663 4.3717 1.45092 0.002453 0.002594 0.003567 +In 7.32198 1.45019 4.39436 0.003083 0.000737 0.002035 +In 4.3717 7.31663 1.45092 0.002594 0.002453 0.003567 +In 4.39886 1.44755 7.32111 0.000592 0.001708 0.006114 +In 1.45019 7.32198 4.39436 0.000737 0.003083 0.002035 +In 1.44755 4.39886 7.32111 0.001708 0.000592 0.006114 +In 16.0914 13.17033 13.1568 0.000223 -0.002846 -4.6e-5 +In 13.17033 16.0914 13.1568 -0.002846 0.000223 -4.6e-5 +In 13.18243 13.18243 16.10115 -0.004057 -0.004057 -0.000542 +In 16.06996 4.40525 4.41022 0.00179 0.001953 0.002444 +In 4.40525 16.06996 4.41022 0.001953 0.00179 0.002444 +In 4.38243 4.38243 16.09132 0.001365 0.001365 0.002602 +In 13.15884 4.40706 1.47154 0.002256 -0.001602 -0.000937 +In 13.1589 1.48333 4.41465 -0.00036 -0.001953 -0.000458 +In 4.40706 13.15884 1.47154 -0.001602 0.002256 -0.000937 +In 1.48333 13.1589 4.41465 -0.001953 -0.00036 -0.000458 +In 4.39649 1.45297 13.15864 -0.001173 -0.000384 0.002204 +In 1.45297 4.39649 13.15864 -0.000384 -0.001173 0.002204 +In 16.07821 16.07821 10.23859 0.001385 0.001385 -0.001076 +In 16.08673 10.25282 16.07164 0.000592 -0.009758 0.003026 +In 10.25282 16.08673 16.07164 -0.009758 0.000592 0.003026 +In 16.07441 7.33126 1.47741 0.001928 0.00083 -0.000489 +In 16.06424 1.49065 7.3341 0.000312 -0.000874 0.005092 +In 7.33126 16.07441 1.47741 0.00083 0.001928 -0.000489 +In 1.49065 16.06424 7.3341 -0.000874 0.000312 0.005092 +In 7.32359 1.44629 16.08309 0.000585 0.001415 0.002094 +In 1.44629 7.32359 16.08309 0.001415 0.000585 0.002094 +In 10.24306 1.46793 1.46727 -0.000281 -8.8e-5 0.001548 +In 1.46793 10.24306 1.46727 -8.8e-5 -0.000281 0.001548 +In 1.45184 1.45184 10.24145 0.002542 0.002542 0.008341 +In 16.10154 16.10154 4.40542 -0.000433 -0.000433 0.001337 +In 16.08728 4.40028 16.08925 0.002161 0.000997 0.002293 +In 16.1129 13.17333 1.47418 -0.001013 -0.000434 0.001333 +In 4.40028 16.08728 16.08925 0.000997 0.002161 0.002293 +In 13.17333 16.1129 1.47418 -0.000434 -0.001013 0.001333 +In 16.0931 1.47288 13.1603 0.003441 0.003076 0.002407 +In 13.16623 1.47666 16.08984 0.00139 0.001033 0.00228 +In 1.47288 16.0931 13.1603 0.003076 0.003441 0.002407 +In 1.47666 13.16623 16.08984 0.001033 0.00139 0.00228 +In 4.39176 1.44873 1.46583 0.001238 0.002075 0.002654 +In 1.44873 4.39176 1.46583 0.002075 0.001238 0.002654 +In 1.45697 1.45697 4.40217 0.001837 0.001837 0.003109 +In 16.10426 16.10426 16.09693 0.001077 0.001077 0.002216 +In 16.09155 1.47078 1.46872 0.001479 0.001057 0.002108 +In 1.47078 16.09155 1.46872 0.001057 0.001479 0.002108 +In 1.46215 1.46215 16.09308 0.00206 0.00206 0.002651 +P 11.49321 11.49321 9.0285 0.065251 0.065251 -0.07699 +P 11.4735 9.06955 11.54686 0.072503 -0.076015 0.021838 +P 9.06955 11.4735 11.54686 -0.076015 0.072503 0.021838 +P 11.63741 8.80718 5.93047 0.006542 0.002405 -0.006918 +P 11.52564 6.05938 8.73926 0.010289 -0.005819 -0.002122 +P 8.80718 11.63741 5.93047 0.002405 0.006542 -0.006918 +P 8.8241 5.89298 11.72207 -0.00185 -0.00025 0.001699 +P 6.05938 11.52564 8.73926 -0.005819 0.010289 -0.002122 +P 5.89298 8.8241 11.72207 -0.00025 -0.00185 0.001699 +P 8.77139 5.90609 5.87054 -0.010317 -0.013166 -0.009622 +P 5.90609 8.77139 5.87054 -0.013166 -0.010317 -0.009622 +P 5.83342 5.83342 8.73245 -0.002818 -0.002818 -0.001411 +P 14.58636 8.81465 8.78707 0.001472 -0.00793 -0.006559 +P 8.81465 14.58636 8.78707 -0.00793 0.001472 -0.006559 +P 8.78558 8.78558 14.65617 0.006129 0.006129 -0.017211 +P 8.78052 8.78052 2.94112 -0.000444 -0.000444 -0.00115 +P 8.77858 2.9354 8.78024 0.000685 0.00073 -0.000961 +P 2.9354 8.77858 8.78024 0.00073 0.000685 -0.000961 +P 14.61552 11.72269 11.7098 -0.007159 -0.004082 -0.003807 +P 11.72269 14.61552 11.7098 -0.004082 -0.007159 -0.003807 +P 11.72616 11.72616 14.64603 -0.005708 -0.005708 -0.013232 +P 14.59837 11.6989 5.885 -0.004262 -0.006135 0.001709 +P 11.6989 14.59837 5.885 -0.006135 -0.004262 0.001709 +P 14.55227 5.93179 11.66156 0.008254 -0.009947 -0.012655 +P 11.69015 5.89588 14.59879 -0.007371 -0.001965 8.1e-5 +P 5.93179 14.55227 11.66156 -0.009947 0.008254 -0.012655 +P 5.89588 11.69015 14.59879 -0.001965 -0.007371 8.1e-5 +P 14.60417 5.87948 5.8727 0.001157 -0.001245 -0.002167 +P 11.72053 11.72053 2.91747 -0.005201 -0.005201 0.004997 +P 11.69548 2.96031 11.6834 -0.000954 0.001238 -0.001197 +P 5.87948 14.60417 5.8727 -0.001245 0.001157 -0.002167 +P 5.85516 5.85516 14.63862 -6.0e-6 -6.0e-6 -0.002386 +P 2.96031 11.69548 11.6834 0.001238 -0.000954 -0.001197 +P 11.69935 5.87197 2.94027 -0.000118 -0.001421 -0.000953 +P 11.69211 2.95709 5.87561 -0.000285 -0.002066 -0.00349 +P 5.87197 11.69935 2.94027 -0.001421 -0.000118 -0.000953 +P 2.95709 11.69211 5.87561 -0.002066 -0.000285 -0.00349 +P 5.86406 2.93069 11.70322 -0.001904 -0.00046 -0.000494 +P 2.93069 5.86406 11.70322 -0.00046 -0.001904 -0.000494 +P 5.83158 5.83158 2.89311 0.00151 0.00151 0.003445 +P 5.84843 2.91776 5.84856 -0.002083 -0.000596 -0.004794 +P 2.91776 5.84843 5.84856 -0.000596 -0.002083 -0.004794 +P 14.60256 14.60256 8.79649 -0.002339 -0.002339 0.002687 +P 14.60238 8.80424 14.60442 0.001386 0.00942 -0.000972 +P 8.80424 14.60238 14.60442 0.00942 0.001386 -0.000972 +P 14.60463 8.78285 2.9588 0.000712 -0.002899 -0.002314 +P 14.56884 2.99235 8.76336 0.004302 -0.001971 -0.002556 +P 8.78285 14.60463 2.9588 -0.002899 0.000712 -0.002314 +P 8.78645 2.93235 14.62552 -0.002557 0.001767 -0.001466 +P 2.99235 14.56884 8.76336 -0.001971 0.004302 -0.002556 +P 2.93235 8.78645 14.62552 0.001767 -0.002557 -0.001466 +P 8.78192 2.93493 2.94204 -0.001149 -0.002337 -0.004728 +P 2.93493 8.78192 2.94204 -0.002337 -0.001149 -0.004728 +P 2.9197 2.9197 8.77336 -5.7e-5 -5.7e-5 -0.002113 +P 17.55726 11.70724 8.784 -0.000911 -0.001553 -0.000309 +P 17.5545 8.79006 11.69826 -0.003286 -0.000555 -0.001059 +P 11.70724 17.55726 8.784 -0.001553 -0.000911 -0.000309 +P 8.79006 17.5545 11.69826 -0.000555 -0.003286 -0.001059 +P 11.71145 8.78522 0.00423 -0.001577 0.000377 -0.002818 +P 8.78522 11.71145 0.00423 0.000377 -0.001577 -0.002818 +P 17.55051 8.78493 5.86691 0.00192 -0.003924 -0.005319 +P 17.54409 5.87082 8.7812 0.00073 -0.005417 -0.006009 +P 8.78493 17.55051 5.86691 -0.003924 0.00192 -0.005319 +P 5.87082 17.54409 8.7812 -0.005417 0.00073 -0.006009 +P 8.78122 5.85384 0.00443 -0.000373 -0.001401 -0.002545 +P 5.85384 8.78122 0.00443 -0.001401 -0.000373 -0.002545 +P 14.64545 14.64545 14.63277 -0.001592 -0.001592 -0.001503 +P 14.64225 14.64225 2.9319 -0.001568 -0.001568 -0.001 +P 14.6225 2.94532 14.61657 -0.000898 0.000195 -0.002388 +P 2.94532 14.6225 14.61657 0.000195 -0.000898 -0.002388 +P 14.62362 2.93547 2.93375 -0.000613 -0.001346 -0.002808 +P 2.93547 14.62362 2.93375 -0.001346 -0.000613 -0.002808 +P 2.92229 2.92229 14.61797 -0.000267 -0.000267 -0.002271 +P 2.91612 2.91612 2.92351 -0.00078 -0.00078 -0.004093 +P 0.00958 14.63114 11.69639 0.000125 0.00031 -0.000409 +P 0.01148 11.71066 14.61888 -0.001928 -0.001108 0.001465 +P 14.63114 0.00958 11.69639 0.00031 0.000125 -0.000409 +P 14.65001 11.71588 0.00335 -0.001013 -0.001945 -0.002371 +P 11.71066 0.01148 14.61888 -0.001108 -0.001928 0.001465 +P 11.71588 14.65001 0.00335 -0.001945 -0.001013 -0.002371 +P 0.00394 14.6259 5.86524 -0.00185 -0.00097 -0.001848 +P 14.6259 0.00394 5.86524 -0.00097 -0.00185 -0.001848 +P 17.53925 5.86664 14.61143 -0.000276 0.000228 -0.002928 +P 14.62521 5.86402 17.55887 -0.002311 0.001125 -0.003596 +P 0.00507 11.70321 2.94814 -0.001137 -0.001603 -0.003513 +P 5.86664 17.53925 14.61143 0.000228 -0.000276 -0.002928 +P 5.86402 14.62521 17.55887 0.001125 -0.002311 -0.003596 +P 11.70321 0.00507 2.94814 -0.001603 -0.001137 -0.003513 +P 17.53919 2.94849 11.68547 0.002089 -0.003249 -0.005337 +P 11.70124 2.94348 17.55559 -0.002768 -0.00266 0.000128 +P 17.54339 5.8572 2.93376 0.000679 -0.000305 -0.003979 +P 2.94849 17.53919 11.68547 -0.003249 0.002089 -0.005337 +P 17.54711 2.93111 5.85941 -0.00046 -0.002143 -0.003311 +P 2.94348 11.70124 17.55559 -0.00266 -0.002768 0.000128 +P 5.8572 17.54339 2.93376 -0.000305 0.000679 -0.003979 +P 2.93111 17.54711 5.85941 -0.002143 -0.00046 -0.003311 +P 5.85104 2.90832 17.54776 5.7e-5 0.000418 -0.001311 +P 2.90832 5.85104 17.54776 0.000418 5.7e-5 -0.001311 +P 17.54971 17.54971 8.77128 0.001405 0.001405 -0.000987 +P 17.54688 8.78742 17.55962 0.001742 0.001264 -0.000311 +P 8.78742 17.54688 17.55962 0.001264 0.001742 -0.000311 +P 0.00375 0.00375 14.62162 -0.000202 -0.000202 -0.001564 +P 0.01148 14.6338 17.5577 -0.000636 -0.000354 -0.000732 +P 14.6338 0.01148 17.5577 -0.000354 -0.000636 -0.000732 +P 17.56082 17.56082 2.92764 -0.000796 -0.000796 -0.002493 +P 17.55325 2.92994 17.55421 -0.000725 -0.000454 -0.002818 +P 2.92994 17.55325 17.55421 -0.000454 -0.000725 -0.002818 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.84417486 stress="-14.31536 1.64241 0.54796 1.64241 -14.31536 0.54796 0.54796 0.54796 -13.25557" pbc="T T T" +In 9.87477 7.64819 7.42506 0.015983 -0.025224 -0.026996 +In 7.64819 9.87477 7.42506 -0.025224 0.015983 -0.026996 +In 7.18767 7.18767 10.33971 -0.02881 -0.02881 0.017705 +In 13.05585 10.33082 7.41537 0.03183 -0.025503 -0.032429 +In 13.0054 7.47663 10.27683 0.028842 -0.0265 -0.005129 +In 10.33082 13.05585 7.41537 -0.025503 0.03183 -0.032429 +In 10.31223 7.4666 13.11188 0.0006 -0.017184 0.007059 +In 7.47663 13.0054 10.27683 -0.0265 0.028842 -0.005129 +In 7.4666 10.31223 13.11188 -0.017184 0.0006 0.007059 +In 10.26383 10.26383 4.39289 -0.004708 -0.004708 -0.005471 +In 10.24894 4.43951 10.20408 -0.004353 0.000864 -0.006633 +In 4.43951 10.24894 10.20408 0.000864 -0.004353 -0.006633 +In 7.28695 7.28695 4.36212 0.00025 0.00025 -0.004548 +In 7.33901 4.38353 7.2814 -0.003173 -0.006158 -0.001255 +In 4.38353 7.33901 7.2814 -0.006158 -0.003173 -0.001255 +In 13.07425 13.07425 10.1826 0.025807 0.025807 0.015714 +In 13.08752 10.22527 13.0994 0.014625 -0.001048 0.004783 +In 10.22527 13.08752 13.0994 -0.001048 0.014625 0.004783 +In 13.10778 7.35217 4.45165 0.004684 -0.006777 -0.004838 +In 13.05525 4.51771 7.35254 0.004485 -0.006125 -0.007581 +In 7.35217 13.10778 4.45165 -0.006777 0.004684 -0.004838 +In 4.51771 13.05525 7.35254 -0.006125 0.004485 -0.007581 +In 7.323 4.40505 13.16722 -0.004147 -0.002022 0.000642 +In 4.40505 7.323 13.16722 -0.002022 -0.004147 0.000642 +In 10.23268 4.42609 4.41608 0.002249 -0.006105 -0.004993 +In 4.42609 10.23268 4.41608 -0.006105 0.002249 -0.004993 +In 4.37785 4.37785 10.24906 -0.003606 -0.003606 -0.004366 +In 16.06737 10.25659 10.24751 -0.002716 -0.004177 -0.013531 +In 10.25659 16.06737 10.24751 -0.004177 -0.002716 -0.013531 +In 10.26007 10.26007 16.09504 -0.00169 -0.00169 -0.00232 +In 16.05994 7.34904 7.34059 0.00674 -0.009119 -0.017195 +In 13.17687 13.17687 4.40122 -0.003831 -0.003831 0.001436 +In 13.16191 4.4266 13.15049 -0.003403 0.006243 -0.007218 +In 7.34904 16.05994 7.34059 -0.009119 0.00674 -0.017195 +In 7.32062 7.32062 16.10377 0.000881 0.000881 -0.005281 +In 4.4266 13.16191 13.15049 0.006243 -0.003403 -0.007218 +In 10.23833 7.33146 1.46846 -0.00241 -0.0024 0.000233 +In 7.33146 10.23833 1.46846 -0.0024 -0.00241 0.000233 +In 10.24431 1.46342 7.32671 -0.001222 -0.002672 -0.007509 +In 7.32755 1.4581 10.24033 -0.002343 -0.001263 -0.010625 +In 1.46342 10.24431 7.32671 -0.002672 -0.001222 -0.007509 +In 1.4581 7.32755 10.24033 -0.001263 -0.002343 -0.010625 +In 4.3819 4.3819 4.38348 -0.001116 -0.001116 -0.00721 +In 16.08018 13.16555 7.32372 -0.006562 -0.005056 -0.004248 +In 13.16555 16.08018 7.32372 -0.005056 -0.006562 -0.004248 +In 16.06075 7.33343 13.14454 -0.010182 0.000406 -0.007761 +In 13.16458 7.32946 16.08225 -0.00468 0.005784 -0.011638 +In 7.33343 16.06075 13.14454 0.000406 -0.010182 -0.007761 +In 7.32946 13.16458 16.08225 0.005784 -0.00468 -0.011638 +In 16.0752 10.25023 4.41523 -0.002975 -0.003845 -0.001476 +In 16.04489 4.43451 10.24093 0.005727 -0.008171 -0.015465 +In 10.25023 16.0752 4.41523 -0.003845 -0.002975 -0.001476 +In 10.24645 4.41901 16.07776 -0.006734 -0.003695 0.001631 +In 4.43451 16.04489 10.24093 -0.008171 0.005727 -0.015465 +In 4.41901 10.24645 16.07776 -0.003695 -0.006734 0.001631 +In 13.17904 10.25092 1.46129 -0.00428 -0.000155 0.000984 +In 10.25092 13.17904 1.46129 -0.000155 -0.00428 0.000984 +In 13.16204 1.47924 10.23688 -0.000641 -0.000604 -0.008067 +In 10.24851 1.47443 13.14747 -0.00213 -0.000504 -0.001373 +In 1.47924 13.16204 10.23688 -0.000604 -0.000641 -0.008067 +In 1.47443 10.24851 13.14747 -0.000504 -0.00213 -0.001373 +In 7.31704 4.37187 1.45124 -0.003088 0.002025 0.001212 +In 7.32235 1.45022 4.39491 -0.000936 0.00101 -0.006785 +In 4.37187 7.31704 1.45124 0.002025 -0.003088 0.001212 +In 4.39913 1.44765 7.32242 -0.004337 0.001734 -0.013794 +In 1.45022 7.32235 4.39491 0.00101 -0.000936 -0.006785 +In 1.44765 4.39913 7.32242 0.001734 -0.004337 -0.013794 +In 16.09148 13.17002 13.15696 -0.001141 7.0e-5 -0.003416 +In 13.17002 16.09148 13.15696 7.0e-5 -0.001141 -0.003416 +In 13.18211 13.18211 16.10137 -0.002341 -0.002341 -0.005773 +In 16.07024 4.40556 4.41072 -0.001713 -0.002227 -0.005397 +In 4.40556 16.07024 4.41072 -0.002227 -0.001713 -0.005397 +In 4.38258 4.38258 16.09185 -7.5e-5 -7.5e-5 -0.005202 +In 13.15929 4.40694 1.47152 -0.004243 -0.001076 -0.001566 +In 13.15899 1.48327 4.41468 -0.002593 -0.002999 -0.001853 +In 4.40694 13.15929 1.47152 -0.001076 -0.004243 -0.001566 +In 1.48327 13.15899 4.41468 -0.002999 -0.002593 -0.001853 +In 4.39657 1.45311 13.15928 -0.004191 -0.003613 -0.008133 +In 1.45311 4.39657 13.15928 -0.003613 -0.004191 -0.008133 +In 16.0785 16.0785 10.23878 -0.002788 -0.002788 -0.006324 +In 16.08672 10.2516 16.0719 0.00141 0.003361 0.0013 +In 10.2516 16.08672 16.0719 0.003361 0.00141 0.0013 +In 16.07473 7.33133 1.47756 -0.001953 0.000443 -0.004013 +In 16.06432 1.49078 7.33499 -0.000978 -0.004682 -0.007082 +In 7.33133 16.07473 1.47756 0.000443 -0.001953 -0.004013 +In 1.49078 16.06432 7.33499 -0.004682 -0.000978 -0.007082 +In 7.32363 1.44648 16.08348 0.000296 -0.000738 -0.003205 +In 1.44648 7.32363 16.08348 -0.000738 0.000296 -0.003205 +In 10.24309 1.46794 1.46731 -0.001168 -0.000515 0.002636 +In 1.46794 10.24309 1.46731 -0.000515 -0.001168 0.002636 +In 1.45217 1.45217 10.24296 -0.001028 -0.001028 -0.012601 +In 16.10169 16.10169 4.40564 -0.003687 -0.003687 -0.001333 +In 16.08774 4.4003 16.08982 -0.004649 0.001744 -0.006679 +In 16.11292 13.17338 1.47434 -0.00267 -0.001957 -0.000482 +In 4.4003 16.08774 16.08982 0.001744 -0.004649 -0.006679 +In 13.17338 16.11292 1.47434 -0.001957 -0.00267 -0.000482 +In 16.09355 1.47326 13.16092 -0.001369 -0.000908 -0.007181 +In 13.16649 1.47679 16.09014 -0.002182 -0.000249 -0.00091 +In 1.47326 16.09355 13.16092 -0.000908 -0.001369 -0.007181 +In 1.47679 13.16649 16.09014 -0.000249 -0.002182 -0.00091 +In 4.39188 1.44903 1.46644 0.000392 -0.001631 -0.006444 +In 1.44903 4.39188 1.46644 -0.001631 0.000392 -0.006444 +In 1.45729 1.45729 4.40276 -0.002333 -0.002333 -0.00514 +In 16.10449 16.10449 16.09732 -0.002423 -0.002423 -0.003019 +In 16.09192 1.47098 1.46907 -0.003837 -0.001607 -0.002343 +In 1.47098 16.09192 1.46907 -0.001607 -0.003837 -0.002343 +In 1.46246 1.46246 16.09376 -0.001768 -0.001768 -0.008021 +P 11.49818 11.49818 9.02167 0.0402 0.0402 -0.026109 +P 11.47913 9.06358 11.54841 0.040453 -0.040913 0.016564 +P 9.06358 11.47913 11.54841 -0.040913 0.040453 0.016564 +P 11.63736 8.80671 5.92914 0.01502 0.015032 0.012268 +P 11.52565 6.05811 8.73787 0.021892 0.013486 0.024081 +P 8.80671 11.63736 5.92914 0.015032 0.01502 0.012268 +P 8.82302 5.89252 11.72192 0.018295 0.008991 0.006451 +P 6.05811 11.52565 8.73787 0.013486 0.021892 0.024081 +P 5.89252 8.82302 11.72192 0.008991 0.018295 0.006451 +P 8.77077 5.90513 5.8696 -0.0098 -0.008851 -0.001663 +P 5.90513 8.77077 5.8696 -0.008851 -0.0098 -0.001663 +P 5.83319 5.83319 8.7324 -0.001451 -0.001451 -0.002171 +P 14.58762 8.81402 8.78496 -0.023114 -0.003762 0.029545 +P 8.81402 14.58762 8.78496 -0.003762 -0.023114 0.029545 +P 8.78571 8.78571 14.6559 0.010647 0.010647 -0.032216 +P 8.78029 8.78029 2.94126 0.003781 0.003781 -0.005505 +P 8.77871 2.93541 8.77973 -0.001165 0.001452 0.008459 +P 2.93541 8.77871 8.77973 0.001452 -0.001165 0.008459 +P 14.61559 11.72282 11.70895 -0.017148 -0.011758 0.009071 +P 11.72282 14.61559 11.70895 -0.011758 -0.017148 0.009071 +P 11.72587 11.72587 14.64559 -0.006633 -0.006633 -0.020139 +P 14.59819 11.69845 5.88453 -0.005601 -0.004263 0.013374 +P 11.69845 14.59819 5.88453 -0.004263 -0.005601 0.013374 +P 14.553 5.93071 11.65967 0.002637 0.000739 0.011236 +P 11.68892 5.89565 14.59872 0.009287 0.000441 0.001504 +P 5.93071 14.553 11.65967 0.000739 0.002637 0.011236 +P 5.89565 11.68892 14.59872 0.000441 0.009287 0.001504 +P 14.6043 5.87895 5.87181 -0.000326 0.008197 0.013518 +P 11.72018 11.72018 2.91769 -0.004181 -0.004181 0.006288 +P 11.69514 2.96013 11.6829 0.004821 0.006526 0.007699 +P 5.87895 14.6043 5.87181 0.008197 -0.000326 0.013518 +P 5.85503 5.85503 14.63858 0.002618 0.002618 -0.004566 +P 2.96013 11.69514 11.6829 0.006526 0.004821 0.007699 +P 11.69925 5.87189 2.94003 0.001768 -0.001642 0.002651 +P 11.69207 2.95669 5.8752 0.000271 0.003761 0.0007 +P 5.87189 11.69925 2.94003 -0.001642 0.001768 0.002651 +P 2.95669 11.69207 5.8752 0.003761 0.000271 0.0007 +P 5.86392 2.93051 11.70301 -0.001322 0.002681 0.002999 +P 2.93051 5.86392 11.70301 0.002681 -0.001322 0.002999 +P 5.83158 5.83158 2.89321 0.003149 0.003149 0.005464 +P 5.84839 2.91791 5.84776 -0.003762 -0.004458 0.005786 +P 2.91791 5.84839 5.84776 -0.004458 -0.003762 0.005786 +P 14.6023 14.6023 8.79633 0.000108 0.000108 0.008974 +P 14.60242 8.80551 14.6041 0.002174 -0.005614 0.004495 +P 8.80551 14.60242 14.6041 -0.005614 0.002174 0.004495 +P 14.60433 8.78245 2.95842 0.007717 0.001731 0.002774 +P 14.56889 2.99167 8.76245 0.008109 0.009852 0.013009 +P 8.78245 14.60433 2.95842 0.001731 0.007717 0.002774 +P 8.78608 2.93231 14.62523 0.00209 0.004721 0.002615 +P 2.99167 14.56889 8.76245 0.009852 0.008109 0.013009 +P 2.93231 8.78608 14.62523 0.004721 0.00209 0.002615 +P 8.78191 2.935 2.94175 -0.002334 -0.006631 -0.004423 +P 2.935 8.78191 2.94175 -0.006631 -0.002334 -0.004423 +P 2.9197 2.9197 8.77257 -1.0e-5 -1.0e-5 0.011676 +P 17.55714 11.70714 8.78359 0.000393 -0.001363 0.007674 +P 17.55445 8.79015 11.69767 -0.006116 -0.003117 0.009698 +P 11.70714 17.55714 8.78359 -0.001363 0.000393 0.007674 +P 8.79015 17.55445 11.69767 -0.003117 -0.006116 0.009698 +P 11.71106 8.78521 0.00415 0.004502 0.00108 -0.004578 +P 8.78521 11.71106 0.00415 0.00108 0.004502 -0.004578 +P 17.55091 8.78455 5.8661 -0.004008 -0.000745 0.005084 +P 17.54455 5.87038 8.77984 -0.00799 -0.002733 0.014944 +P 8.78455 17.55091 5.8661 -0.000745 -0.004008 0.005084 +P 5.87038 17.54455 8.77984 -0.002733 -0.00799 0.014944 +P 8.78084 5.85378 0.00447 0.006852 -0.001738 -0.006406 +P 5.85378 8.78084 0.00447 -0.001738 0.006852 -0.006406 +P 14.64537 14.64537 14.6325 -0.001907 -0.001907 0.002072 +P 14.64201 14.64201 2.93175 0.001519 0.001519 0.000981 +P 14.62209 2.94519 14.61593 0.00635 0.002956 0.007919 +P 2.94519 14.62209 14.61593 0.002956 0.00635 0.007919 +P 14.62326 2.93527 2.93336 0.006075 0.001139 0.001725 +P 2.93527 14.62326 2.93336 0.001139 0.006075 0.001725 +P 2.9222 2.9222 14.61733 0.001171 0.001171 0.008046 +P 2.91589 2.91589 2.92276 0.00307 0.00307 0.006385 +P 0.00945 14.63097 11.69595 0.002741 0.003936 0.007893 +P 0.01142 11.71074 14.61864 -0.003025 -0.003992 0.008037 +P 14.63097 0.00945 11.69595 0.003936 0.002741 0.007893 +P 14.64978 11.71594 0.00322 0.002623 -0.005507 -0.002703 +P 11.71074 0.01142 14.61864 -0.003992 -0.003025 0.008037 +P 11.71594 14.64978 0.00322 -0.005507 0.002623 -0.002703 +P 0.00359 14.62558 5.86493 0.003048 0.004435 0.002267 +P 14.62558 0.00359 5.86493 0.004435 0.003048 0.002267 +P 17.53912 5.86674 14.61072 0.002101 -0.001572 0.008166 +P 14.62461 5.86421 17.55843 0.007224 -0.001441 0.001175 +P 0.00491 11.70298 2.94793 0.000639 0.001039 -0.003412 +P 5.86674 17.53912 14.61072 -0.001572 0.002101 0.008166 +P 5.86421 14.62461 17.55843 -0.001441 0.007224 0.001175 +P 11.70298 0.00491 2.94793 0.001039 0.000639 -0.003412 +P 17.53919 2.948 11.68433 0.004636 0.003107 0.011672 +P 11.7007 2.94334 17.55547 0.005052 -0.002861 0.002612 +P 17.54326 5.85709 2.93324 0.004215 0.00167 0.001973 +P 2.948 17.53919 11.68433 0.003107 0.004636 0.011672 +P 17.54685 2.93076 5.85865 0.004131 0.002578 0.008502 +P 2.94334 11.7007 17.55547 -0.002861 0.005052 0.002612 +P 5.85709 17.54326 2.93324 0.00167 0.004215 0.001973 +P 2.93076 17.54685 5.85865 0.002578 0.004131 0.008502 +P 5.85101 2.90834 17.54732 0.00078 0.000432 0.006126 +P 2.90834 5.85101 17.54732 0.000432 0.00078 0.006126 +P 17.54945 17.54945 8.77071 0.00827 0.00827 0.009523 +P 17.54686 8.78777 17.55942 0.004189 -0.004451 0.003293 +P 8.78777 17.54686 17.55942 -0.004451 0.004189 0.003293 +P 0.00347 0.00347 14.62104 0.005225 0.005225 0.008297 +P 0.01127 14.63359 17.55743 0.002907 0.003373 0.004027 +P 14.63359 0.01127 17.55743 0.003373 0.002907 0.004027 +P 17.56051 17.56051 2.92717 0.00449 0.00449 0.004177 +P 17.55292 2.92976 17.55358 0.005224 0.002714 0.00665 +P 2.92976 17.55292 17.55358 0.002714 0.005224 0.00665 +214 +Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.84672186 stress="-14.25113 1.69291 0.56685 1.69291 -14.25113 0.56685 0.56685 0.56685 -13.20101" pbc="T T T" +In 9.87655 7.64607 7.42301 0.009577 -0.016698 -0.019694 +In 7.64607 9.87655 7.42301 -0.016698 0.009577 -0.019694 +In 7.18533 7.18533 10.34146 -0.02117 -0.02117 0.020171 +In 13.05745 10.32957 7.41451 0.028475 -0.022846 -0.026219 +In 13.00664 7.47569 10.27821 0.0327 -0.03369 -0.010941 +In 10.32957 13.05745 7.41451 -0.022846 0.028475 -0.026219 +In 10.31314 7.4658 13.11204 -0.002135 -0.017284 0.008921 +In 7.47569 13.00664 10.27821 -0.03369 0.0327 -0.010941 +In 7.4658 10.31314 13.11204 -0.017284 -0.002135 0.008921 +In 10.26344 10.26344 4.39289 -0.003034 -0.003034 -0.001364 +In 10.24883 4.43974 10.20382 -0.000832 0.001048 -0.004659 +In 4.43974 10.24883 10.20382 0.001048 -0.000832 -0.004659 +In 7.28721 7.28721 4.36197 0.000549 0.000549 -0.00467 +In 7.33869 4.38315 7.2815 -0.002691 -0.008084 3.8e-5 +In 4.38315 7.33869 7.2815 -0.008084 -0.002691 3.8e-5 +In 13.0756 13.0756 10.18381 0.022836 0.022836 0.014543 +In 13.0881 10.22449 13.09966 0.014313 0.000305 0.007775 +In 10.22449 13.0881 13.09966 0.000305 0.014313 0.007775 +In 13.10799 7.35203 4.45152 0.004353 -0.004472 -0.003325 +In 13.05533 4.51751 7.35254 0.004669 -0.004387 -0.004075 +In 7.35203 13.10799 4.45152 -0.004472 0.004353 -0.003325 +In 4.51751 13.05533 7.35254 -0.004387 0.004669 -0.004075 +In 7.32302 4.40514 13.16701 -0.001764 -0.001797 0.000865 +In 4.40514 7.32302 13.16701 -0.001797 -0.001764 0.000865 +In 10.2326 4.42567 4.41577 0.000914 -0.00534 -0.005166 +In 4.42567 10.2326 4.41577 -0.00534 0.000914 -0.005166 +In 4.37781 4.37781 10.24872 -0.003872 -0.003872 -0.000584 +In 16.06709 10.25632 10.24693 -0.003149 -0.002776 -0.006556 +In 10.25632 16.06709 10.24693 -0.002776 -0.003149 -0.006556 +In 10.25999 10.25999 16.09481 -0.001201 -0.001201 -0.004567 +In 16.06023 7.3489 7.34022 0.002367 -0.005139 -0.007605 +In 13.17667 13.17667 4.40145 -0.004402 -0.004402 0.001703 +In 13.16193 4.4271 13.15029 -0.001544 0.001977 -0.003826 +In 7.3489 16.06023 7.34022 -0.005139 0.002367 -0.007605 +In 7.32084 7.32084 16.10343 0.005049 0.005049 -0.01013 +In 4.4271 13.16193 13.15029 0.001977 -0.001544 -0.003826 +In 10.23829 7.33133 1.46843 0.000494 -0.002578 -0.002098 +In 7.33133 10.23829 1.46843 -0.002578 0.000494 -0.002098 +In 10.24422 1.46327 7.32635 -0.00103 -0.001112 -0.004482 +In 7.32739 1.45797 10.23988 -0.001742 -0.002126 -0.003883 +In 1.46327 10.24422 7.32635 -0.001112 -0.00103 -0.004482 +In 1.45797 7.32739 10.23988 -0.002126 -0.001742 -0.003883 +In 4.38189 4.38189 4.38331 -0.00111 -0.00111 -0.005736 +In 16.07985 13.16531 7.3236 -0.004115 -0.003805 -0.001448 +In 13.16531 16.07985 7.3236 -0.003805 -0.004115 -0.001448 +In 16.06006 7.33329 13.14437 -0.004584 -0.000109 -0.00358 +In 13.16451 7.32972 16.0816 -0.002382 0.003375 -0.006239 +In 7.33329 16.06006 13.14437 -0.000109 -0.004584 -0.00358 +In 7.32972 13.16451 16.0816 0.003375 -0.002382 -0.006239 +In 16.07507 10.25021 4.41531 -0.002046 -0.002101 -0.00145 +In 16.04512 4.43427 10.24085 0.0069 -0.008087 -0.009812 +In 10.25021 16.07507 4.41531 -0.002101 -0.002046 -0.00145 +In 10.24649 4.41882 16.07783 -0.004025 -0.004444 0.000714 +In 4.43427 16.04512 10.24085 -0.008087 0.0069 -0.009812 +In 4.41882 10.24649 16.07783 -0.004444 -0.004025 0.000714 +In 13.17887 10.25087 1.46144 -0.002928 -1.5e-5 0.000898 +In 10.25087 13.17887 1.46144 -1.5e-5 -0.002928 0.000898 +In 13.16209 1.47926 10.23654 0.000162 0.001151 -0.002973 +In 10.24844 1.47442 13.14751 -0.001458 -0.000444 -0.000858 +In 1.47926 13.16209 10.23654 0.001151 0.000162 -0.002973 +In 1.47442 10.24844 13.14751 -0.000444 -0.001458 -0.000858 +In 7.31699 4.37205 1.45141 -0.002995 0.002294 -0.001339 +In 7.32242 1.45029 4.39469 -0.002191 0.000221 -0.005538 +In 4.37205 7.31699 1.45141 0.002294 -0.002995 -0.001339 +In 4.39896 1.44779 7.32204 -0.003585 -0.000164 -0.007064 +In 1.45029 7.32242 4.39469 0.000221 -0.002191 -0.005538 +In 1.44779 4.39896 7.32204 -0.000164 -0.003585 -0.007064 +In 16.09144 13.16992 13.15681 -0.00293 -0.002858 -0.003417 +In 13.16992 16.09144 13.15681 -0.002858 -0.00293 -0.003417 +In 13.18186 13.18186 16.1011 -0.005217 -0.005217 -0.007819 +In 16.07022 4.40553 4.41057 -0.001158 -7.2e-5 -0.002656 +In 4.40553 16.07022 4.41057 -7.2e-5 -0.001158 -0.002656 +In 4.38263 4.38263 16.09172 0.001006 0.001006 -0.003917 +In 13.15918 4.40684 1.47141 -0.001742 -0.000258 -0.001686 +In 13.15886 1.48306 4.41458 -0.001424 -0.001517 -0.002543 +In 4.40684 13.15918 1.47141 -0.000258 -0.001742 -0.001686 +In 1.48306 13.15886 4.41458 -0.001517 -0.001424 -0.002543 +In 4.39635 1.45294 13.159 -0.001876 -0.001059 -0.003519 +In 1.45294 4.39635 13.159 -0.001059 -0.001876 -0.003519 +In 16.07843 16.07843 10.23847 -0.000188 -0.000188 -0.002498 +In 16.0868 10.25139 16.07206 0.00274 0.001691 0.00216 +In 10.25139 16.0868 16.07206 0.001691 0.00274 0.00216 +In 16.07472 7.33138 1.47737 -0.000402 -0.000512 -0.003119 +In 16.06429 1.49054 7.33486 0.000444 -0.001876 -0.003492 +In 7.33138 16.07472 1.47737 -0.000512 -0.000402 -0.003119 +In 1.49054 16.06429 7.33486 -0.001876 0.000444 -0.003492 +In 7.32366 1.4465 16.08341 0.000188 0.000953 -0.002804 +In 1.4465 7.32366 16.08341 0.000953 0.000188 -0.002804 +In 10.24303 1.46792 1.46748 -0.000844 -0.001209 -0.000272 +In 1.46792 10.24303 1.46748 -0.001209 -0.000844 -0.000272 +In 1.45222 1.45222 10.24272 0.000101 0.000101 -0.007362 +In 16.10151 16.10151 4.40563 -0.001266 -0.001266 -0.002063 +In 16.08762 4.40041 16.08962 -0.001451 0.000635 -0.003541 +In 16.11277 13.17328 1.47436 -0.002327 -0.001682 -0.003121 +In 4.40041 16.08762 16.08962 0.000635 -0.001451 -0.003541 +In 13.17328 16.11277 1.47436 -0.001682 -0.002327 -0.003121 +In 16.09361 1.47334 13.16069 -0.000446 -0.000618 -0.00296 +In 13.16645 1.47681 16.09018 -0.000926 -0.001075 -0.001708 +In 1.47334 16.09361 13.16069 -0.000618 -0.000446 -0.00296 +In 1.47681 13.16645 16.09018 -0.001075 -0.000926 -0.001708 +In 4.39194 1.44904 1.46626 -0.000172 -0.000532 -0.004322 +In 1.44904 4.39194 1.46626 -0.000532 -0.000172 -0.004322 +In 1.45726 1.45726 4.40265 -0.001214 -0.001214 -0.003589 +In 16.10443 16.10443 16.09727 -0.002003 -0.002003 -0.002977 +In 16.09181 1.47096 1.46905 -0.000835 -0.000745 -0.00233 +In 1.47096 16.09181 1.46905 -0.000745 -0.000835 -0.00233 +In 1.46245 1.46245 16.0935 -0.000488 -0.000488 -0.003782 +P 11.50224 11.50224 9.01783 0.031675 0.031675 -0.018699 +P 11.48342 9.05914 11.54991 0.026587 -0.024709 0.014091 +P 9.05914 11.48342 11.54991 -0.024709 0.026587 0.014091 +P 11.63825 8.80745 5.92943 0.012373 0.007473 0.002215 +P 11.52697 6.05849 8.73884 0.01919 0.006697 0.01812 +P 8.80745 11.63825 5.92943 0.007473 0.012373 0.002215 +P 8.82375 5.8929 11.72226 0.011943 0.003597 0.00486 +P 6.05849 11.52697 8.73884 0.006697 0.01919 0.01812 +P 5.8929 8.82375 11.72226 0.003597 0.011943 0.00486 +P 8.76998 5.90427 5.86918 -0.005421 -0.009945 -0.004312 +P 5.90427 8.76998 5.86918 -0.009945 -0.005421 -0.004312 +P 5.83303 5.83303 8.73225 -0.004498 -0.004498 -0.004278 +P 14.58665 8.81359 8.78602 -0.009785 -0.009803 0.019393 +P 8.81359 14.58665 8.78602 -0.009803 -0.009785 0.019393 +P 8.7864 8.7864 14.65388 0.005194 0.005194 -0.020309 +P 8.78044 8.78044 2.94098 0.002086 0.002086 -0.004076 +P 8.77868 2.9355 8.78006 3.1e-5 2.4e-5 0.004001 +P 2.9355 8.77868 8.78006 2.4e-5 3.1e-5 0.004001 +P 14.61459 11.72216 11.70921 -0.004139 -0.008725 0.009063 +P 11.72216 14.61459 11.70921 -0.008725 -0.004139 0.009063 +P 11.72538 11.72538 14.64424 -0.003586 -0.003586 -0.012456 +P 14.59779 11.69805 5.88517 0.001332 -0.000747 0.004145 +P 11.69805 14.59779 5.88517 -0.000747 0.001332 0.004145 +P 14.5534 5.9304 11.65971 0.006787 -0.004659 0.011212 +P 11.68907 5.8956 14.59879 0.008827 -0.003656 0.005058 +P 5.9304 14.5534 11.65971 -0.004659 0.006787 0.011212 +P 5.8956 11.68907 14.59879 -0.003656 0.008827 0.005058 +P 14.60433 5.87926 5.87233 -1.3e-5 0.003306 0.00774 +P 11.71981 11.71981 2.91814 -0.002153 -0.002153 0.003856 +P 11.69532 2.96045 11.68319 0.002953 0.003832 0.004194 +P 5.87926 14.60433 5.87233 0.003306 -1.3e-5 0.00774 +P 5.85515 5.85515 14.63829 0.002328 0.002328 -0.002545 +P 2.96045 11.69532 11.68319 0.003832 0.002953 0.004194 +P 11.69933 5.87177 2.94011 0.000648 -0.00099 0.002531 +P 11.69207 2.95678 5.87511 0.000721 0.001964 0.001159 +P 5.87177 11.69933 2.94011 -0.00099 0.000648 0.002531 +P 2.95678 11.69207 5.87511 0.001964 0.000721 0.001159 +P 5.86379 2.93061 11.70312 8.1e-5 0.001445 0.000234 +P 2.93061 5.86379 11.70312 0.001445 8.1e-5 0.000234 +P 5.83177 5.83177 2.89357 0.002789 0.002789 0.003792 +P 5.84815 2.91769 5.84785 -0.00171 -0.002637 0.003272 +P 2.91769 5.84815 5.84785 -0.002637 -0.00171 0.003272 +P 14.60222 14.60222 8.79681 0.004673 0.004673 0.002548 +P 14.60257 8.8056 14.60425 0.005446 -0.006382 0.006313 +P 8.8056 14.60257 14.60425 -0.006382 0.005446 0.006313 +P 14.60469 8.78243 2.95845 0.005007 0.001662 0.001537 +P 14.5694 2.99203 8.76293 0.005166 0.004535 0.006953 +P 8.78243 14.60469 2.95845 0.001662 0.005007 0.001537 +P 8.78608 2.93258 14.62529 0.00131 0.002649 0.001864 +P 2.99203 14.5694 8.76293 0.004535 0.005166 0.006953 +P 2.93258 8.78608 14.62529 0.002649 0.00131 0.001864 +P 8.78177 2.93463 2.94138 -0.001426 -0.003535 -0.002434 +P 2.93463 8.78177 2.94138 -0.003535 -0.001426 -0.002434 +P 2.91969 2.91969 8.773 1.0e-5 1.0e-5 0.005673 +P 17.55712 11.70702 8.78391 -4.3e-5 -0.000939 0.002989 +P 17.55406 8.78999 11.69806 -0.003989 -0.00256 0.005004 +P 11.70702 17.55712 8.78391 -0.000939 -4.3e-5 0.002989 +P 8.78999 17.55406 11.69806 -0.00256 -0.003989 0.005004 +P 11.7112 8.78527 0.00385 0.002487 -6.5e-5 -0.002494 +P 8.78527 11.7112 0.00385 -6.5e-5 0.002487 -0.002494 +P 17.5508 8.78438 5.86613 -0.002434 0.000586 0.00309 +P 17.54422 5.87008 8.78028 -0.003808 -0.002127 0.007859 +P 8.78438 17.5508 5.86613 0.000586 -0.002434 0.00309 +P 5.87008 17.54422 8.78028 -0.002127 -0.003808 0.007859 +P 8.78113 5.85365 0.0041 0.003616 0.000521 -0.003618 +P 5.85365 8.78113 0.0041 0.000521 0.003616 -0.003618 +P 14.64523 14.64523 14.63254 -0.001153 -0.001153 0.001297 +P 14.64202 14.64202 2.93175 -0.000901 -0.000901 0.00303 +P 14.62234 2.94533 14.61619 0.002731 0.002252 0.003818 +P 2.94533 14.62234 14.61619 0.002252 0.002731 0.003818 +P 14.6235 2.93527 2.93334 0.002669 0.000696 0.002566 +P 2.93527 14.6235 2.93334 0.000696 0.002669 0.002566 +P 2.92224 2.92224 14.6176 0.001233 0.001233 0.00425 +P 2.91599 2.91599 2.9229 0.002218 0.002218 0.004207 +P 0.00958 14.63116 11.69628 0.001112 0.001578 0.003317 +P 0.01122 11.71052 14.61904 -0.001501 -0.002229 0.004886 +P 14.63116 0.00958 11.69628 0.001578 0.001112 0.003317 +P 14.64985 11.71563 0.00302 -0.00035 -0.003237 -0.000677 +P 11.71052 0.01122 14.61904 -0.002229 -0.001501 0.004886 +P 11.71563 14.64985 0.00302 -0.003237 -0.00035 -0.000677 +P 0.00366 14.62574 5.86496 3.4e-5 0.001017 0.002514 +P 14.62574 0.00366 5.86496 0.001017 3.4e-5 0.002514 +P 17.5392 5.86668 14.61097 0.000951 4.2e-5 0.003689 +P 14.62484 5.86418 17.55835 0.002543 0.000362 0.000398 +P 0.0049 11.70297 2.94765 -0.000909 0.000526 0.000136 +P 5.86668 17.5392 14.61097 4.2e-5 0.000951 0.003689 +P 5.86418 14.62484 17.55835 0.000362 0.002543 0.000398 +P 11.70297 0.0049 2.94765 0.000526 -0.000909 0.000136 +P 17.53946 2.94802 11.68465 0.002849 0.001177 0.006908 +P 11.70082 2.94312 17.55559 0.003185 -0.001928 0.002775 +P 17.54346 5.85715 2.93318 0.002072 0.001326 0.002013 +P 2.94802 17.53946 11.68465 0.001177 0.002849 0.006908 +P 17.54702 2.93079 5.8589 0.00154 0.001074 0.004988 +P 2.94312 11.70082 17.55559 -0.001928 0.003185 0.002775 +P 5.85715 17.54346 2.93318 0.001326 0.002072 0.002013 +P 2.93079 17.54702 5.8589 0.001074 0.00154 0.004988 +P 5.85104 2.90837 17.54754 0.001357 0.001959 0.003957 +P 2.90837 5.85104 17.54754 0.001959 0.001357 0.003957 +P 17.54986 17.54986 8.77109 0.004191 0.004191 0.005459 +P 17.5471 8.78762 17.55956 0.003331 -0.003086 0.002668 +P 8.78762 17.5471 17.55956 -0.003086 0.003331 0.002668 +P 0.00369 0.00369 14.62135 0.002537 0.002537 0.004386 +P 0.01137 14.63373 17.55757 0.000866 0.001532 0.003269 +P 14.63373 0.01137 17.55757 0.001532 0.000866 0.003269 +P 17.56068 17.56068 2.92726 0.001807 0.001807 0.003714 +P 17.55312 2.92986 17.55377 0.002672 0.001704 0.004079 +P 2.92986 17.55312 17.55377 0.001704 0.002672 0.004079 diff --git a/examples/PACKAGES/pod/README.md b/examples/PACKAGES/pod/README.md index 2c6db69200..1f7714d4db 100644 --- a/examples/PACKAGES/pod/README.md +++ b/examples/PACKAGES/pod/README.md @@ -3,19 +3,36 @@ Go to `lammps` directory and build with the POD package: cd path/to/lammps - mkdir build-pod - cd build-pod + mkdir build + cd build cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake cmake --build . -### Fit a POD potential for tantalum +### Compile LAMMPS/POD with Kokkos + + cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake -D PKG_ML-POD=on ../cmake + +### Fit a POD potential for Tantalum Go to `lammps/examples/PACKAGES/pod/Ta` directory and run - lmp -in in.podfit + lmp -in Ta_fit.pod -See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential. +This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in Ta_mdrun.pod + +### Fit a POD potential for Indium Phosphide + +Go to `lammps/examples/PACKAGES/pod/InP` directory and run + + lmp -in InP_fit.pod + +This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in InP_mdrun.pod ### Examples for other materials See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples) + diff --git a/examples/PACKAGES/pod/Ta/README.md b/examples/PACKAGES/pod/Ta/README.md index 031698550c..a5653cc80a 100644 --- a/examples/PACKAGES/pod/Ta/README.md +++ b/examples/PACKAGES/pod/Ta/README.md @@ -5,11 +5,11 @@ of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/Fi Fit POD with - lmp -in in.fitpod + lmp -in Ta_fit.pod This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with - lmp -in in.pod + lmp -in Ta_mdrun.pod diff --git a/examples/PACKAGES/pod/Ta/Ta_centroids.pod b/examples/PACKAGES/pod/Ta/Ta_centroids.pod new file mode 100644 index 0000000000..ac74ec5bb8 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_centroids.pod @@ -0,0 +1,5 @@ +centroids: 4 +709.809117183618014 +-87.224242759325506 +290.052334466774596 +-48.651919394376264 diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod deleted file mode 120000 index ddf9c1426d..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/Ta_coeff.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 5222e9e600..4166546fa1 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,33 +1,124 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +POD_coefficients: 123 +-3.458751 +143.517314 +-91.271784 +-21.429012 +2.598161 +1.030864 +1.223820 +-121.482397 +392.117907 +543.953048 +-816.616650 +-578.399889 +22.163370 +-43.385671 +-67.217034 +138.186103 +93.209528 +-2.637263 +3.772121 +2.911027 +-18.110203 +-9.463577 +-1.510057 +0.340007 +4.003655 +0.310931 +-0.153950 +0.030718 +-0.035877 +-0.106800 +0.019145 +0.071654 +-11.414721 +71.041854 +-12.721979 +-290.927292 +682.437227 +-714.053484 +118.446067 +-0.226263 +-6.276665 +-1.109522 +13.899872 +-34.851630 +30.942571 +-6.503493 +0.097540 +-0.129073 +-0.940310 +0.470152 +-2.447252 +1.473115 +0.325069 +0.319285 +0.009253 +-1.136040 +-0.163554 +-0.100805 +0.156693 +0.641712 +1.768564 +0.313210 +-151.538292 +83.512311 +20.267898 +-2.719152 +0.126556 +0.399734 +59.540773 +-163.812047 +309.808672 +407.033341 +-154.465736 +-16.567161 +15.092770 +-42.626942 +-41.549925 +25.919013 +3.778613 +0.438276 +0.770035 +-0.316432 +-2.478113 +0.706317 +0.306337 +0.000070 +0.024458 +-0.469368 +-0.000600 +-0.024069 +-0.032836 +0.020040 +-0.033612 +-12.034484 +35.342518 +24.023859 +492.717052 +-329.723884 +-343.939088 +-138.877619 +1.371539 +3.556454 +0.531160 +-25.622499 +12.115168 +11.612835 +4.687699 +0.173446 +0.742106 +0.198527 +-1.299577 +0.087882 +-0.017498 +-0.376770 +-0.068883 +0.002445 +0.142343 +-0.000518 +-0.046867 +-0.075770 +-0.123717 +-0.518992 +-0.384554 diff --git a/examples/PACKAGES/pod/Ta/Ta_compute.pod b/examples/PACKAGES/pod/Ta/Ta_compute.pod new file mode 100644 index 0000000000..4886c846a5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_compute.pod @@ -0,0 +1,41 @@ +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +atom_modify map hash +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 2 box + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_coeff * * + +# calculate global POD descriptors and their derivatives +compute gdd all pod/gdd Ta_param.pod "" "" C C +fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +# calculate per-atom POD descriptors and their derivatives +compute ldd all pod/ldd Ta_param.pod "" "" C C +fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + + diff --git a/examples/PACKAGES/pod/Ta/Ta_data.pod b/examples/PACKAGES/pod/Ta/Ta_data.pod index 0933f3e79a..f9cbb2228e 100644 --- a/examples/PACKAGES/pod/Ta/Ta_data.pod +++ b/examples/PACKAGES/pod/Ta/Ta_data.pod @@ -3,10 +3,11 @@ file_extension xyz path_to_training_data_set "XYZ" path_to_test_data_set "XYZ" +path_to_environment_configuration_set "XYZ" fitting_weight_energy 100.0 fitting_weight_force 1.0 -fitting_regularization_parameter 1e-10 +fitting_regularization_parameter 1e-12 error_analysis_for_training_data_set 1 error_analysis_for_test_data_set 0 @@ -15,6 +16,5 @@ error_analysis_for_test_data_set 0 basename_for_output_files Ta # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 5 - +precision_for_pod_coefficients 6 diff --git a/examples/PACKAGES/pod/Ta/Ta_fit.pod b/examples/PACKAGES/pod/Ta/Ta_fit.pod new file mode 100644 index 0000000000..2c2a5e57bb --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_fit.pod @@ -0,0 +1 @@ +fitpod Ta_param.pod Ta_data.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/Ta_mdrun.pod similarity index 74% rename from examples/PACKAGES/pod/Ta/in.pod rename to examples/PACKAGES/pod/Ta/Ta_mdrun.pod index 866ee40549..47fbfa483b 100644 --- a/examples/PACKAGES/pod/Ta/in.pod +++ b/examples/PACKAGES/pod/Ta/Ta_mdrun.pod @@ -1,13 +1,13 @@ -# Demonstrate POD Ta potential +# Demonstrate POD potential for InP # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.316 +variable a equal 3.816 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -22,10 +22,9 @@ create_atoms 1 box mass 1 180.88 - # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta # Setup output @@ -44,4 +43,3 @@ velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} - diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 00c01b01a6..83e482fceb 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,22 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 2 -# one-body potential -onebody 1 +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 -# quadratic POD potential -quadratic_pod_potential 0 diff --git a/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod new file mode 100644 index 0000000000..7b4b03f8ec --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod @@ -0,0 +1,123 @@ +projection_matrix: 122 + 0.001542180493544 +-0.000208856257237 +0.004696325552750 +-0.000799660184854 +-0.008000933039354 +0.001989066009842 +0.010419332874197 +-0.004225089382829 +-0.007707874791396 +0.002363181997412 +0.000252747866160 +0.001096501878869 +0.002521274077638 +0.001255396173484 +0.000003198549918 +-0.000001703803015 +0.000842660980413 +0.000418209680165 +0.000003061593770 +-0.000001369337964 +0.000513414778155 +0.000251234560810 +0.022147135061506 +0.008240622324666 +0.000028539708383 +-0.000015268759157 +0.007398308113533 +0.002742126611657 +0.000026507655563 +-0.000012826875616 +0.004500875045773 +0.001633854036062 +0.057992487693725 +0.004399845607684 +0.000087830232758 +-0.000047234108179 +0.019371949049613 +0.001446775035292 +0.000080198873386 +-0.000042979676692 +0.011803130149159 +0.000782571344815 +0.088729781220177 +-0.033994314705254 +0.000137177658945 +-0.000074274009518 +0.029695365361865 +-0.011332825206724 +0.000122060283043 +-0.000052535526824 +0.018045534605097 +-0.006782004476568 +0.055582489447206 +0.003772200119617 +0.000646578781880 +-0.000349051715974 +0.019370224642909 +0.000987429380699 +0.000694664152378 +-0.000356051148475 +0.013204007612778 +0.000033323607623 +0.006287016338539 +0.008111146381732 +0.000002906927243 +-0.000001544021580 +0.002099132506148 +0.002704732877153 +0.000000855105209 +-0.000000451274047 +0.000003248293518 +-0.000000929359692 +0.000000915975684 +-0.000000484424474 +0.000702049548752 +0.000902292714257 +0.147508875358135 +0.163338726563794 +0.000079212466319 +-0.000042330325042 +0.049232381316120 +0.054445792877955 +0.000022808960908 +-0.000012120255771 +0.000081934712487 +-0.000032032552482 +0.000024654547920 +-0.000013125789535 +0.016452677208933 +0.018148728886563 +-0.497044625586336 +-0.272420381812816 +-0.000429694480500 +0.000231265224342 +-0.165915482385230 +-0.090716849839959 +-0.000122170385668 +0.000065489737996 +-0.000412160028824 +0.000219466272503 +-0.000132569576157 +0.000071150412013 +-0.055459064271160 +-0.030179801055923 +0.759425661897290 +-0.272348251690369 +0.000902102714429 +-0.000491276831878 +0.254142401970119 +-0.090716899722035 +0.000236933162140 +-0.000128609542277 +0.000862208110144 +-0.000338899866819 +0.000269952453949 +-0.000146573630517 +0.085350180561593 +-0.030206193610594 +0.022754383713675 +0.041585035581713 +0.176911302470102 +0.311330589561799 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index ff9704ce8a..9d2f209c1f 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501 - 2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643 - 3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197 - 4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753 - 5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049 - 6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237 - 7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645 - 8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011 - 9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875 + config # atoms volume energy DFT energy energy error force DFT force force error + 1 64 1191.016129 -754.1682516 -754.220443 0.0008154906292 7.919490785 8.398670477 0.08810178896 + 2 64 1191.016129 -753.7452225 -753.865255 0.001875507408 8.852132827 9.134430545 0.1067448574 + 3 64 1191.016129 -754.0260592 -754.0221 6.186227706e-05 8.490551138 9.017261102 0.08447948567 + 4 64 1191.016129 -754.2843686 -754.279613 7.430701858e-05 7.91771607 8.381725092 0.07854931923 + 5 64 1191.016129 -753.7095712 -753.777209 0.001056841022 9.172667767 9.478314477 0.09663340422 + 6 64 1191.016129 -754.0109108 -754.048643 0.0005895648737 8.020321096 8.465317938 0.08284023414 + 7 64 1191.016129 -754.3005839 -754.317603 0.0002659236712 7.721711454 8.127690491 0.07190121013 + 8 64 1191.016129 -753.998336 -753.969161 0.0004558598185 8.921319313 9.425464952 0.07820416531 + 9 64 1191.016129 -754.0850646 -754.141988 0.0008894286853 8.419196061 8.821346913 0.07891515228 # Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012 - 11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006 - 12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686 - 13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952 - 14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149 - 15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831 - 16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598 - 17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143 - 18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115 + config # atoms volume energy DFT energy energy error force DFT force force error + 10 54 988.0479474 -630.8399816 -631.019667 0.003327508019 16.22983721 16.625876 0.1166841192 + 11 54 988.0479474 -631.4883273 -631.719595 0.004282735705 15.47601559 15.58666626 0.1278852166 + 12 54 988.0479474 -631.116453 -631.386255 0.004996333465 15.69725796 15.92378883 0.110159896 + 13 54 988.0479474 -632.3673226 -632.575826 0.003861174511 14.23453548 14.55977162 0.1023769321 + 14 54 988.0479474 -630.1154351 -630.450212 0.006199572532 16.94758688 16.96340726 0.1329301552 + 15 54 988.0479474 -631.4787272 -631.669379 0.003530589718 15.7441935 16.05757315 0.1185424897 + 16 54 988.0479474 -632.0889957 -632.431277 0.006338542749 14.7912999 14.69810718 0.11762314 + 17 54 988.0479474 -630.7359558 -630.960068 0.004150225827 15.93379899 15.99073148 0.1231460258 + 18 54 988.0479474 -623.4254021 -623.378198 0.0008741501167 24.46891061 24.67640432 0.178545932 # Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607 - 20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038 - 21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888 - 22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664 - 23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322 - 24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326 - 25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865 - 26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502 - 27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851 + config # atoms volume energy DFT energy energy error force DFT force force error + 19 48 889.0559462 -556.0313767 -555.899463 0.002748202591 5.334490918 6.084617063 0.06286544063 + 20 48 889.0559462 -556.0166472 -555.922478 0.001961859026 5.527819703 6.297071211 0.0708870867 + 21 48 889.0559462 -555.9020504 -555.800269 0.00212044539 5.414809754 6.021098636 0.06270071892 + 22 48 889.0559462 -556.2733994 -556.196151 0.001609341215 4.489992695 5.127955094 0.06153241625 + 23 48 889.0559462 -555.6596151 -555.488929 0.003555960858 6.198596889 7.050223459 0.08173118183 + 24 48 889.0559462 -556.1062392 -556.027926 0.00163152465 5.099746665 5.611881174 0.05978904464 + 25 48 889.0559462 -556.0904298 -555.968399 0.002542307703 5.19960613 5.979217189 0.0701868467 + 26 48 889.0559462 -556.1021813 -556.047132 0.001146860621 4.946085311 5.544452585 0.06086253467 + 27 48 889.0559462 -555.8602469 -555.747848 0.00234164434 5.785466186 6.47892568 0.07657994242 # Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06 - 29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06 - 30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05 - 31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07 - 32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06 - 33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06 - 34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06 - 35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05 - 36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06 - 37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06 - 38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05 - 39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05 - 40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05 - 41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05 - 42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05 - 43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06 - 44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05 - 45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05 - 46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06 - 47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05 - 48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05 - 49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05 - 50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05 - 51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06 - 52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05 - 53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05 - 54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06 - 55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05 - 56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06 - 57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05 - 58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05 - 59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07 - 60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06 - 61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05 - 62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05 - 63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06 - 64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06 - 65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05 - 66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05 - 67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06 - 68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05 - 69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06 - 70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06 - 71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05 - 72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06 - 73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05 - 74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07 - 75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06 - 76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07 - 77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05 - 78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05 - 79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05 - 80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06 - 81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05 - 82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06 - 83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06 - 84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05 - 85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05 - 86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06 - 87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05 - 88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.13023928e-06 - 89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05 - 90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06 - 91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05 - 92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.7469499e-06 - 93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05 - 94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05 - 95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875006e-06 - 96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07 - 97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-06 - 98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05 - 99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05 - 100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984336e-06 - 101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800125e-06 - 102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05 - 103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06 - 104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.033875201e-06 - 105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05 - 106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05 - 107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05 - 108 2 -23.6843441 -23.688764 0.002209950672 0.0009250850126 0.0008910185183 1.254407066e-05 - 109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06 - 110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05 - 111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05 - 112 2 -23.68440001 -23.689025 0.002312496017 6.723949094e-07 0 2.648676661e-07 - 113 2 -23.68208689 -23.689952 0.003932553163 7.386833996e-07 0 2.88150653e-07 - 114 2 -23.67935439 -23.69061 0.005627806504 0.0008872685213 0.0008580011655 1.019979918e-05 - 115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191998e-06 - 116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06 - 117 2 -23.67809541 -23.690469 0.006186797077 0.0008802359765 0.0008500294113 1.182654414e-05 - 118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05 - 119 2 -23.67443144 -23.689613 0.007590778783 0.0008650318724 0.0008320192305 1.23538989e-05 - 120 2 -23.68501591 -23.687426 0.001205043669 0.001145633567 0.00109577735 2.03694619e-05 - 121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536015e-06 - 122 2 -23.68134549 -23.6904 0.004527256823 4.272990756e-07 0 1.732352808e-07 - 123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06 - 124 2 -23.67292129 -23.689107 0.00809285397 0.0008589766346 0.0008180073349 1.439377155e-05 - 125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05 - 126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06 - 127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05 + config # atoms volume energy DFT energy energy error force DFT force force error + 28 2 36.40799882 -23.68935266 -23.689367 7.168878343e-06 0.0005791393721 0.0006222748589 1.138033336e-05 + 29 2 36.47727251 -23.69008875 -23.689888 0.0001003744201 0.0005692888887 0.0006166052222 1.209099821e-05 + 30 2 36.47184897 -23.69016231 -23.689996 8.315556576e-05 0.0008112528739 0.0008810425642 2.394960977e-05 + 31 2 36.62078348 -23.69160407 -23.690957 0.000323533345 9.040964751e-07 0 3.61961102e-07 + 32 2 36.71197042 -23.69140398 -23.690521 0.0004414901764 0.0005342435063 0.0005982273815 1.577939361e-05 + 33 2 36.77593928 -23.69138786 -23.69038 0.0005039275652 0.0005256100245 0.0005925723585 1.639144212e-05 + 34 2 36.36547558 -23.6891719 -23.689202 1.504977335e-05 0.0005854132108 0.0006279363025 1.105961928e-05 + 35 2 36.55974375 -23.69077024 -23.690482 0.0001441191505 0.000785315619 0.0008640138888 2.690934271e-05 + 36 2 36.46414346 -23.69006247 -23.689902 8.02333664e-05 0.0005704101966 0.0006152154094 1.128520382e-05 + 37 2 36.63368821 -23.69122878 -23.690563 0.0003328883811 0.0005455798024 0.0006038725031 1.380300235e-05 + 38 2 36.45345189 -23.69036073 -23.690207 7.686648819e-05 0.0009894531016 0.00107369735 3.439226062e-05 + 39 2 36.38484847 -23.68906335 -23.689285 0.0001108265837 0.0008276347239 0.000890013483 2.088438849e-05 + 40 2 36.43347895 -23.68988438 -23.689768 5.818840896e-05 0.0009995854025 0.001080249045 3.293612314e-05 + 41 2 36.50220719 -23.68988232 -23.68968 0.0001011615443 0.0007987715043 0.0008680034562 2.313480832e-05 + 42 2 36.50719109 -23.69053288 -23.690074 0.0002294400544 0.001251664877 0.001373818765 4.011697596e-05 + 43 2 36.28428565 -23.68794175 -23.688108 8.312420486e-05 0.0005986598004 0.0006336134468 9.281418142e-06 + 44 2 36.3642236 -23.68905824 -23.689241 9.137877745e-05 0.0008315296326 0.0008880101351 1.887559387e-05 + 45 2 36.40397469 -23.6896771 -23.68952 7.855223182e-05 0.0008258146364 0.0008860011287 2.017391988e-05 + 46 2 36.15958616 -23.68590073 -23.686278 0.0001886370327 0.0006180554093 0.0006406777661 6.371396288e-06 + 47 2 36.85012426 -23.69138986 -23.690097 0.0006464306412 0.0007342833303 0.0008410160522 3.561603494e-05 + 48 2 36.76983294 -23.69198259 -23.690811 0.0005857945291 0.0007464868323 0.0008500070588 3.511590557e-05 + 49 2 36.6630398 -23.69086423 -23.690266 0.0002991144941 0.0009288191325 0.001044322747 4.716382166e-05 + 50 2 36.55357619 -23.69114266 -23.690597 0.0002728285897 0.000947778398 0.001050833003 4.207140425e-05 + 51 2 36.65271066 -23.6915591 -23.690673 0.0004430516186 0.0005428776099 0.0006038907186 1.5218953e-05 + 52 2 36.56222224 -23.69102891 -23.690551 0.0002389561584 0.000774875739 0.0008590064028 2.807921491e-05 + 53 2 36.56679849 -23.69125002 -23.690693 0.0002785122603 0.0007753680903 0.0008590110593 2.815176061e-05 + 54 2 36.59811665 -23.69068638 -23.69021 0.0002381891663 0.0007872682781 0.0008730051546 2.881955833e-05 + 55 2 36.34900278 -23.68891574 -23.688943 1.362937502e-05 0.0008217831306 0.0008800306813 1.999409296e-05 + 56 2 36.74034826 -23.69102993 -23.690136 0.0004469651652 0.0005307627739 0.000593996633 1.539088404e-05 + 57 2 36.23610366 -23.68719357 -23.687444 0.0001252143692 0.0008622586338 0.000903059245 1.443948881e-05 + 58 2 36.42259639 -23.68989382 -23.689801 4.640869711e-05 0.0008087918589 0.0008740011442 2.189207715e-05 + 59 2 36.58194 -23.69097596 -23.690408 0.0002839823985 7.503746911e-07 0 2.799462454e-07 + 60 2 36.59950783 -23.69098576 -23.690362 0.0003118823536 0.0005510011177 0.0006067503605 1.416397447e-05 + 61 2 37.02589653 -23.69111966 -23.688881 0.001119329578 0.0006961173491 0.0008250054545 4.351784868e-05 + 62 2 36.71189602 -23.69134752 -23.690515 0.0004162589173 0.001315448514 0.001475779794 6.296219244e-05 + 63 2 36.78962367 -23.69180758 -23.690551 0.0006282890858 0.0005220927343 0.0005996599036 1.892223646e-05 + 64 2 36.42642467 -23.68934442 -23.689487 7.129175935e-05 0.0005765059038 0.0006194384554 1.094283074e-05 + 65 2 36.4423543 -23.69005198 -23.68986 9.598791646e-05 0.000820969408 0.0008860124153 2.187377734e-05 + 66 2 36.39164409 -23.68928219 -23.689288 2.904742527e-06 0.001307397774 0.001396479144 2.84876039e-05 + 67 2 36.83059874 -23.69184515 -23.690457 0.000694074458 0.0005166191319 0.0005939831647 1.910283849e-05 + 68 2 36.8936692 -23.69152139 -23.689792 0.0008646931008 0.0007132722872 0.0008340587509 4.148921608e-05 + 69 2 36.88495742 -23.69173908 -23.690006 0.0008665403088 0.000509225614 0.0005897694465 2.014031352e-05 + 70 2 36.7928657 -23.6917618 -23.690571 0.0005954020471 0.000522233072 0.0005939781141 1.784694395e-05 + 71 2 36.50844234 -23.69071409 -23.690213 0.0002505425174 0.00100006479 0.001084315452 3.439557116e-05 + 72 2 36.74419477 -23.69167054 -23.690617 0.0005267677139 0.000527967872 0.0006024682564 1.799094801e-05 + 73 2 36.49448266 -23.68984535 -23.689761 4.217684065e-05 0.0008081184665 0.0008790688255 2.433887648e-05 + 74 2 36.83933705 -23.6916744 -23.69027 0.000702200495 6.051709007e-07 0 1.805959656e-07 + 75 2 36.5709148 -23.69100516 -23.690599 0.0002030805029 0.0005539188049 0.0006137752031 1.42836673e-05 + 76 2 36.67683082 -23.69149029 -23.69061 0.000440147338 8.19405771e-07 0 3.344275146e-07 + 77 2 36.66115635 -23.69126428 -23.690603 0.0003306377446 0.0007644159139 0.0008590331775 3.182906898e-05 + 78 2 36.25583797 -23.68760523 -23.687908 0.0001513865646 0.0008610549997 0.0009010105438 1.375539981e-05 + 79 2 36.69315685 -23.69139673 -23.690688 0.0003543635076 0.0007539943095 0.0008470064935 3.150219089e-05 + 80 2 36.46769977 -23.6903207 -23.689988 0.000166349129 0.00057046285 0.0006194465272 1.26899955e-05 + 81 2 36.44434113 -23.68978845 -23.689613 8.772639065e-05 0.0008085000342 0.0008740732235 2.312629629e-05 + 82 2 36.57453003 -23.69129515 -23.690678 0.0003085738172 0.0005540403669 0.0006123757017 1.45763918e-05 + 83 2 36.54218785 -23.69059495 -23.69017 0.0002124774731 0.0007942599876 0.0008750051428 2.703366464e-05 + 84 2 36.26350252 -23.68768016 -23.687892 0.0001059218404 0.001061457684 0.001112070142 2.066296054e-05 + 85 2 36.49725495 -23.69047056 -23.690132 0.0001692803297 0.0007883161501 0.000868018433 2.691803767e-05 + 86 2 36.66468316 -23.6915479 -23.690843 0.0003524495313 0.000539317225 0.0006081134763 1.667404934e-05 + 87 2 36.69098146 -23.69138084 -23.690598 0.000391422181 0.001071567167 0.001217674833 3.643886126e-05 + 88 2 36.7498524 -23.69180651 -23.690656 0.0005752547833 0.000527789675 0.0006024765556 1.838025723e-05 + 89 2 36.72620595 -23.69122523 -23.690254 0.0004856160023 0.0009222234957 0.001043496047 4.953854452e-05 + 90 2 36.7046344 -23.6917684 -23.690694 0.0005371985736 0.0005348454927 0.0006010740387 1.632563006e-05 + 91 2 36.53215524 -23.69041038 -23.690097 0.0001566896488 0.000800819059 0.0008730234819 2.45509438e-05 + 92 2 36.28988463 -23.68821971 -23.688402 9.114491667e-05 0.0005973853662 0.000632180354 8.798849334e-06 + 93 2 36.330155 -23.68847499 -23.688669 9.700375974e-05 0.001027728106 0.001092474256 2.64442799e-05 + 94 2 36.65451876 -23.69119399 -23.690538 0.0003279952785 0.0007669956996 0.0008610145179 3.135704811e-05 + 95 2 36.46623662 -23.68991417 -23.689722 9.608645468e-05 0.0005705574359 0.0006251287867 1.358621926e-05 + 96 2 36.73431174 -23.69168283 -23.690581 0.0005509134731 6.323934582e-07 0 2.001035598e-07 + 97 2 36.34544239 -23.68858786 -23.688755 8.356963063e-05 0.0005883578628 0.0006251143895 9.471043776e-06 + 98 2 36.9736935 -23.69138149 -23.689312 0.001034745771 0.0007066329298 0.0008290597083 4.178668599e-05 + 99 2 36.24487417 -23.68726723 -23.687388 6.038705592e-05 0.001077440761 0.001120237475 1.747047954e-05 + 100 2 36.57555586 -23.6912365 -23.690664 0.0002862502209 0.0005537425337 0.0006109402589 1.351319675e-05 + 101 2 36.94151938 -23.69144967 -23.68941 0.001019837037 0.0005014347711 0.0005883553348 2.19408087e-05 + 102 2 36.45547212 -23.69016301 -23.690035 6.400448387e-05 0.0008123923223 0.0008810062429 2.292847926e-05 + 103 2 36.88496132 -23.69174097 -23.690015 0.000862985398 0.0007314433439 0.0008450195264 3.85750332e-05 + 104 2 36.76103389 -23.69196872 -23.690752 0.0006083582391 0.0005266702015 0.0005996415596 1.789867459e-05 + 105 2 36.45404349 -23.68980079 -23.689825 1.21041937e-05 0.0008098693325 0.0008800215906 2.356465165e-05 + 106 2 36.74654739 -23.69176252 -23.690562 0.000600262294 0.0007547288177 0.0008560011682 3.382741999e-05 + 107 2 36.74084732 -23.69164858 -23.690622 0.0005132916917 0.0007385047205 0.0008390017878 3.356835921e-05 + 108 2 36.33025646 -23.68859242 -23.688764 8.578967698e-05 0.0008410207787 0.0008910185183 1.741451416e-05 + 109 2 36.44122368 -23.69008798 -23.690011 3.848968077e-05 0.0005740036813 0.0006194287691 1.080005975e-05 + 110 2 36.25348342 -23.68736362 -23.687696 0.0001661898332 0.001028336192 0.001087589996 2.41866647e-05 + 111 2 36.69693588 -23.69191585 -23.691019 0.0004484248955 0.000759489717 0.0008540035129 3.186170711e-05 + 112 2 36.3425194 -23.6889708 -23.689025 2.710120089e-05 6.079196827e-07 0 2.40092126e-07 + 113 2 36.51656499 -23.69011781 -23.689952 8.290515026e-05 6.429861508e-07 0 2.522927625e-07 + 114 2 36.71447816 -23.69168287 -23.69061 0.0005364328485 0.000759516095 0.0008580011655 3.305137668e-05 + 115 2 36.62519495 -23.69145964 -23.690595 0.0004323194208 0.0007842976319 0.0008680069124 2.798414195e-05 + 116 2 36.80154127 -23.69148354 -23.690231 0.0006262693175 0.0005212060476 0.0005925892338 1.729202306e-05 + 117 2 36.77742539 -23.69172415 -23.690469 0.0006275768016 0.0007498307724 0.0008500294113 3.399854028e-05 + 118 2 36.50183296 -23.69078621 -23.690482 0.0001521064099 0.0008017684479 0.0008740102974 2.43097787e-05 + 119 2 36.93568763 -23.6913497 -23.689613 0.0008683490451 0.0007051115849 0.0008320192305 4.273163835e-05 + 120 2 36.23289183 -23.68720637 -23.687426 0.0001098147166 0.001039370507 0.00109577735 2.30331168e-05 + 121 2 36.44295904 -23.68953345 -23.689562 1.427314325e-05 0.0005729756495 0.0006265237426 1.317934246e-05 + 122 2 36.59751671 -23.69116473 -23.6904 0.0003823650158 3.485529149e-07 0 1.415027615e-07 + 123 2 36.76766724 -23.69189304 -23.690561 0.0006660198407 0.0005259591667 0.0005982273815 1.816463799e-05 + 124 2 37.00025894 -23.69119787 -23.689107 0.001045433278 0.0006882515391 0.0008180073349 4.353839847e-05 + 125 2 36.58722353 -23.6907127 -23.690145 0.0002838477051 0.0007944798089 0.0008740766557 2.746296994e-05 + 126 2 36.79405605 -23.69178802 -23.690482 0.0006530116164 0.0005229308774 0.0005939983165 1.716633259e-05 + 127 2 36.45320348 -23.69001701 -23.689864 7.650692467e-05 0.0008191998865 0.0008860124153 2.27311373e-05 # Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237 - 129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675 - 130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174 - 131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909 - 132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882 - 133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174 - 134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771 - 135 4 -46.46241981 -46.44586 0.004139951294 0.001077737689 0.002033949852 0.0002702964015 - 136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554 - 137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557 - 138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05 - 139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849412 0.001818421568 0.0002395191538 - 140 4 -46.4513559 -46.439002 0.003088474484 0.000980675092 0.001416973535 0.0001142710898 - 141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05 - 142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105 - 143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356 - 144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997121 - 145 4 -46.44458344 -46.435608 0.00224385943 0.000711021509 0.0009593039143 5.831382606e-05 - 146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092 - 147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743 - 148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05 - 149 4 -46.45482154 -46.442315 0.003126635324 0.0008653689406 0.002424436842 0.0004107290683 - 150 4 -46.44918467 -46.436613 0.003142918309 0.0004839663128 0.0005321240457 3.890880543e-05 - 151 4 -46.44094809 -46.430825 0.002530772174 0.0007559646277 0.001399987143 0.0001669802678 - 152 4 -46.44335614 -46.43312 0.002559035587 0.0004859700309 0.0007272771136 6.315695513e-05 - 153 4 -46.44518607 -46.434347 0.002709767129 0.0007148497795 0.001284451634 0.0001580665901 - 154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977 - 155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049 - 156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178 - 157 4 -46.45279209 -46.442107 0.002671271631 0.0005099355574 0.0006020930161 3.155335447e-05 - 158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05 - 159 4 -46.45033825 -46.436308 0.003507562522 0.0009954281391 0.001839150891 0.0002479613631 - 160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069 - 161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05 - 162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962 - 163 4 -46.43191737 -46.421142 0.00269384137 0.0009169914298 0.001309150106 9.335100097e-05 - 164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05 - 165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05 - 166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013 - 167 4 -46.44583143 -46.435868 0.002490857628 0.001007239475 0.002376074704 0.0003893124404 - 168 4 -46.4515773 -46.439663 0.002978574612 0.0004764710524 0.001119403413 0.0001156692402 - 169 4 -46.43612447 -46.428287 0.00195936642 0.001036891264 0.001277000392 6.942055774e-05 - 170 4 -46.4323966 -46.424584 0.001953149801 0.0005497544117 0.0008032957114 5.852281957e-05 - 171 4 -46.41884421 -46.413045 0.001449803236 0.0009011718881 0.001248322074 7.333380516e-05 - 172 4 -46.44596985 -46.436994 0.002243961387 0.0008480487041 0.001331939188 0.0001689650386 - 173 4 -46.45736434 -46.443604 0.003440085706 0.0007046835731 0.001177046303 0.000122309487 - 174 4 -46.4531541 -46.439718 0.003359024693 6.718665563e-07 0 1.784212677e-07 - 175 4 -46.44922127 -46.435527 0.003423566396 0.0008698447035 0.0009338393866 5.635428662e-05 - 176 4 -46.44518705 -46.434787 0.002600012526 0.0008890985417 0.00117329195 6.906839261e-05 - 177 4 -46.44789017 -46.434929 0.00324029173 0.001006522874 0.001349491756 8.807224523e-05 - 178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543992 0.001248937949 9.133606536e-05 - 179 4 -46.44932495 -46.437025 0.003074986544 0.0006805240432 0.000938418883 7.446008431e-05 - 180 4 -46.43885209 -46.428937 0.002478772296 0.0009031344997 0.001286352984 0.0001081690229 - 181 4 -46.45413306 -46.442516 0.002904263993 0.000506604563 0.00094855469 0.0001414866709 - 182 4 -46.44060244 -46.428736 0.002966609134 0.0007579010233 0.001424321593 0.0001681832084 - 183 4 -46.44430426 -46.433359 0.002736316202 0.0008950557387 0.001276381604 0.0001027241271 - 184 4 -46.45260002 -46.438799 0.00345025532 0.0006868717473 0.0008186940821 3.675916237e-05 - 185 4 -46.45478935 -46.441993 0.003199088629 0.000703010985 0.001887735151 0.0002666518851 - 186 4 -46.44949137 -46.439033 0.002614591408 0.0006795560995 0.000821568013 5.214373405e-05 - 187 4 -46.44856954 -46.436967 0.002900635979 0.000860448627 0.001482323514 0.0001802503616 - 188 4 -46.43759968 -46.427245 0.00258867094 0.0008795521813 0.001293885621 0.0001012099865 - 189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.000174152867 - 190 4 -46.42813695 -46.420083 0.002013486722 0.001161998446 0.002395244873 0.0003650969018 - 191 4 -46.46060362 -46.445247 0.003839154837 0.0006909751141 0.001219330964 0.0001271217748 - 192 4 -46.45903895 -46.446044 0.003248736964 0.0006847065621 0.001305329077 0.0001398957152 - 193 4 -46.44724817 -46.434472 0.003194042613 0.0007061519125 0.0008323340675 6.681050285e-05 - 194 4 -46.45649776 -46.44458 0.002979439009 0.0004998748498 0.0009744208536 8.547729233e-05 - 195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918641 0.001339231869 0.0001389938291 - 196 4 -46.44933689 -46.436389 0.003236972034 0.001007551549 0.001786741168 0.0002029508895 - 197 4 -46.459873 -46.446416 0.00336425035 0.0004914989987 0.0006588778339 6.549510811e-05 - 198 4 -46.46569473 -46.449806 0.003972183676 0.000943305002 0.002135055034 0.0003137851731 - 199 4 -46.43467991 -46.427189 0.00187272638 0.0007726175275 0.001050788276 7.135568315e-05 - 200 4 -46.43621938 -46.427857 0.002090594118 0.0007686546978 0.001487666629 0.0001823668299 - 201 4 -46.45576365 -46.44004 0.003930912967 0.0005030079851 0.000757202747 5.770676907e-05 - 202 4 -46.4483913 -46.437214 0.002794325435 0.0007102028538 0.001505586265 0.000179529909 - 203 4 -46.43168209 -46.422628 0.002263521917 0.0007374332623 0.001601713458 0.0002609325883 - 204 4 -46.45732644 -46.443535 0.00344786022 0.0009811025521 0.001590304373 0.0001690672254 - 205 4 -46.45144079 -46.439922 0.002879696366 0.0008698700101 0.001530493385 0.0001528171002 - 206 4 -46.44960522 -46.437675 0.002982555611 0.00112440729 0.002440246094 0.0004061057502 - 207 4 -46.45839808 -46.445558 0.003210018941 0.0006780842253 0.00113392416 0.0001196075532 - 208 4 -46.45130112 -46.439106 0.003048781046 0.0009934671927 0.001830731002 0.000245168776 - 209 4 -46.45826105 -46.443073 0.003797013279 0.0004759445984 0.0005766870902 2.863834812e-05 - 210 4 -46.4536082 -46.4397 0.003477049491 0.0006982622456 0.001204174406 0.0001154782847 - 211 4 -46.44819434 -46.436374 0.002955085327 0.0007363684621 0.001461656594 0.0002277550157 - 212 4 -46.43668282 -46.426557 0.00253145389 0.0007326220467 0.001359624213 0.0001251472548 - 213 4 -46.44485583 -46.434009 0.002711707903 0.000870647096 0.001391131194 0.0001541542453 - 214 4 -46.44732696 -46.436262 0.002766239028 0.001116549362 0.002503347159 0.0003211377445 - 215 4 -46.44414241 -46.434505 0.002409352177 0.0008685662223 0.001041637173 4.942106462e-05 - 216 4 -46.45095913 -46.438768 0.003047783488 0.0008482298138 0.001098285027 8.657909629e-05 - 217 4 -46.45111242 -46.440254 0.002714605501 0.0004892442432 0.0006069892915 5.824568303e-05 - 218 4 -46.43463407 -46.42286 0.002943517186 0.0004976409931 0.0007365242698 7.564906264e-05 - 219 4 -46.42611144 -46.418078 0.002008360417 0.001053243552 0.002028412187 0.0002473380313 - 220 4 -46.45344976 -46.440513 0.003234189608 0.0007024129954 0.001158189967 0.0001371889048 - 221 4 -46.41584187 -46.409824 0.001504467167 0.0007558580012 0.001759573812 0.0002386003087 - 222 4 -46.45494987 -46.440329 0.003655216631 0.0005034620022 0.0009534044263 0.0001064495091 - 223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05 - 224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05 - 225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.86450807e-05 - 226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05 - 227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998 + config # atoms volume energy DFT energy energy error force DFT force force error + 128 4 74.14589882 -46.4365399 -46.437936 0.0003490253695 0.0006778763562 0.001265949446 0.0001709209414 + 129 4 74.26852111 -46.43873511 -46.438504 5.777717929e-05 0.0007503851359 0.001492549497 0.0001964708888 + 130 4 74.05957274 -46.43494258 -46.436378 0.0003588561295 0.0004091403196 0.000810592376 0.0001235186477 + 131 4 74.30647158 -46.43878572 -46.441551 0.0006913207875 0.0008401870557 0.001283675193 0.000117670841 + 132 4 73.40902276 -46.41981732 -46.416957 0.0007150811941 0.0007698794521 0.001186145859 0.0001183848728 + 133 4 74.1804881 -46.43741714 -46.440495 0.0007694653618 0.000764535615 0.001212440514 0.0001037058436 + 134 4 74.17596744 -46.43686048 -46.437972 0.0002778801153 0.001042376421 0.002358226452 0.0003211452935 + 135 4 74.73528136 -46.44278872 -46.44586 0.0007678201944 0.0009464853028 0.002033949852 0.0002884495696 + 136 4 74.0787509 -46.435261 -46.435744 0.000120750513 0.000701047998 0.001690849491 0.0002978199749 + 137 4 74.24609528 -46.43826893 -46.438209 1.498150614e-05 0.0006653291189 0.001160049999 0.0001204040155 + 138 4 73.73005434 -46.42836535 -46.42629 0.0005188370146 0.0004160879166 0.0005297018029 2.593986809e-05 + 139 4 74.33993289 -46.43949676 -46.443301 0.0009510596674 0.0008343735689 0.001818421568 0.0002340478921 + 140 4 74.20715045 -46.43767989 -46.439002 0.0003305284497 0.0008756041332 0.001416973535 0.000138076772 + 141 4 73.89686848 -46.43217385 -46.432438 6.603760684e-05 0.0009098901281 0.001010469198 5.849923828e-05 + 142 4 73.27773838 -46.41574396 -46.412654 0.0007724896281 0.001208930824 0.001801959766 0.000163826793 + 143 4 74.40027968 -46.44010931 -46.443231 0.0007804219166 0.0006479839207 0.001691590967 0.0002097109297 + 144 4 73.86123747 -46.43173129 -46.431513 5.457318322e-05 0.001155222461 0.001680544852 0.0001244918437 + 145 4 73.96908649 -46.43368132 -46.435608 0.0004816703497 0.0006901785796 0.0009593039143 6.512547442e-05 + 146 4 74.18717232 -46.43781824 -46.437689 3.231087952e-05 0.0007610880958 0.001217708504 0.0001332916958 + 147 4 73.76897316 -46.42901321 -46.428447 0.0001415522382 0.0008290742779 0.002060081552 0.0003002656668 + 148 4 73.9161373 -46.4326492 -46.432255 9.855071193e-05 0.0005720819518 0.0006274201144 5.005366155e-05 + 149 4 74.36502962 -46.43936432 -46.442315 0.0007376709082 0.0008396652585 0.002424436842 0.0004197689306 + 150 4 74.11860796 -46.43651236 -46.436613 2.516036845e-05 0.0004027445072 0.0005321240457 5.236241076e-05 + 151 4 73.86741001 -46.4312477 -46.430825 0.0001056748319 0.0008169191308 0.001399987143 0.0001527015481 + 152 4 73.94132612 -46.43279504 -46.43312 8.124081023e-05 0.0004118950513 0.0007272771136 7.568884217e-05 + 153 4 73.9811119 -46.43412245 -46.434347 5.613857813e-05 0.0006934815469 0.001284451634 0.0001648706819 + 154 4 73.82698041 -46.43048826 -46.430573 2.118574418e-05 0.000721304342 0.001315746176 0.0001459557407 + 155 4 74.70690467 -46.44272265 -46.445665 0.0007355887337 0.000830867335 0.00180789159 0.0002733307738 + 156 4 74.08446722 -46.43517655 -46.435898 0.0001803627697 0.0006852180888 0.001869300939 0.0002597665795 + 157 4 74.25274774 -46.43856918 -46.442107 0.0008844553139 0.0005306212583 0.0006020930161 2.766150774e-05 + 158 4 74.05043726 -46.43504857 -46.434432 0.000154143348 0.0006999023626 0.001092982159 0.0001210519797 + 159 4 74.16653794 -46.43714625 -46.436308 0.0002095629376 0.0009493605386 0.001839150891 0.0002529617689 + 160 4 73.62293094 -46.42564869 -46.423938 0.0004276731361 0.0008587655751 0.001463463016 0.0001897804852 + 161 4 73.74948122 -46.42870613 -46.428115 0.0001477819203 0.0005931538283 0.0008584497656 8.420193161e-05 + 162 4 73.70731572 -46.42771872 -46.4269 0.0002046807972 0.0009469014219 0.001845719914 0.0002469260205 + 163 4 73.59054722 -46.42543123 -46.421142 0.001072308169 0.0009620052068 0.001309150106 8.335904249e-05 + 164 4 73.85798892 -46.43145704 -46.432233 0.0001939901566 0.0005947623483 0.0007253109678 3.2683905e-05 + 165 4 73.86179419 -46.43130921 -46.429408 0.0004753021396 0.0007089743889 0.001068327665 9.801988386e-05 + 166 4 74.58468636 -46.44179134 -46.445145 0.0008384160469 0.000727599272 0.001776038288 0.0002575365623 + 167 4 74.02247797 -46.43433934 -46.435868 0.0003821644998 0.0009755195886 0.002376074704 0.0003777681492 + 168 4 74.20501804 -46.43791767 -46.439663 0.0004363336496 0.0003915596944 0.001119403413 0.0001295508544 + 169 4 73.72492498 -46.42809459 -46.428287 4.810140297e-05 0.001036303887 0.001277000392 6.284262343e-05 + 170 4 73.62492908 -46.42556003 -46.424584 0.0002440066181 0.0006080896398 0.0008032957114 4.880135206e-05 + 171 4 73.28647 -46.41601594 -46.413045 0.0007427346831 0.0008994327002 0.001248322074 8.558617494e-05 + 172 4 74.01119894 -46.43455295 -46.436994 0.0006102631177 0.0007175320236 0.001331939188 0.000194044023 + 173 4 74.45838911 -46.44083906 -46.443604 0.0006912359075 0.0007179005695 0.001177046303 0.0001204148769 + 174 4 74.29439096 -46.43851563 -46.439718 0.0003005917742 6.779735709e-07 0 1.850840692e-07 + 175 4 74.12581885 -46.43647031 -46.435527 0.0002358272884 0.0008623111483 0.0009338393866 6.110995551e-05 + 176 4 73.97170625 -46.43419386 -46.434787 0.0001482856379 0.0008964684767 0.00117329195 5.683970236e-05 + 177 4 74.0799757 -46.43566421 -46.434929 0.000183801417 0.0009666850325 0.001349491756 9.790390672e-05 + 178 4 73.74433679 -46.42848689 -46.426499 0.0004969718736 0.0009439910982 0.001248937949 8.270872203e-05 + 179 4 74.14770713 -46.43636452 -46.437025 0.0001651198263 0.0005651173523 0.000938418883 8.800287474e-05 + 180 4 73.80957625 -46.42984517 -46.428937 0.00022704173 0.0009257049352 0.001286352984 9.212521395e-05 + 181 4 74.32407369 -46.43913513 -46.442516 0.0008452171781 0.0005247762839 0.00094855469 0.000138510299 + 182 4 73.84764949 -46.43111652 -46.428736 0.0005951290806 0.0008203602845 0.001424321593 0.0001535150579 + 183 4 73.97111028 -46.43336044 -46.433359 3.606158838e-07 0.0009045821114 0.001276381604 8.957409536e-05 + 184 4 74.25298337 -46.43837828 -46.438799 0.0001051803124 0.0005671501776 0.0008186940821 5.9584468e-05 + 185 4 74.36513571 -46.43933069 -46.441993 0.000665578083 0.000659139815 0.001887735151 0.0002779916191 + 186 4 74.14572274 -46.43655347 -46.439033 0.0006198812681 0.0005643310555 0.000821568013 6.539805158e-05 + 187 4 74.11964094 -46.43596676 -46.436967 0.0002500605132 0.0007922560128 0.001482323514 0.0001890636838 + 188 4 73.76706483 -46.42906594 -46.427245 0.0004552360994 0.0008420124691 0.001293885621 0.000123769258 + 189 4 74.21830016 -46.43757193 -46.438046 0.0001185169019 0.0009431935765 0.001627288542 0.000180451532 + 190 4 73.51075683 -46.42264908 -46.420083 0.0006415203479 0.0011581645 0.002395244873 0.0003416944607 + 191 4 74.62704502 -46.44219675 -46.445247 0.0007625624466 0.0006922298428 0.001219330964 0.0001267062759 + 192 4 74.54172989 -46.44157042 -46.446044 0.001118394681 0.0006279207868 0.001305329077 0.0001545426103 + 193 4 74.05152275 -46.43533022 -46.434472 0.0002145548979 0.0006783459137 0.0008323340675 4.815802863e-05 + 194 4 74.415732 -46.44043452 -46.44458 0.001036371024 0.0005115810797 0.0009744208536 8.368157786e-05 + 195 4 74.3298536 -46.43901696 -46.441776 0.0006897594475 0.0008419729125 0.001339231869 0.0001331126632 + 196 4 74.14951222 -46.43635108 -46.436389 9.479448964e-06 0.0009656745203 0.001786741168 0.0002070075846 + 197 4 74.58621137 -46.44192833 -46.446416 0.001121916267 0.0004949274321 0.0006588778339 6.47201301e-05 + 198 4 74.93791818 -46.44387394 -46.449806 0.001483014862 0.0008253040951 0.002135055034 0.0003190372343 + 199 4 73.6789527 -46.42716959 -46.427189 4.852790987e-06 0.0008507065458 0.001050788276 5.271232915e-05 + 200 4 73.72666848 -46.42818016 -46.427857 8.078959573e-05 0.0008427653602 0.001487666629 0.0001650754909 + 201 4 74.38554824 -46.44003106 -46.44004 2.235981732e-06 0.0005169540114 0.000757202747 5.589412725e-05 + 202 4 74.09024992 -46.43604701 -46.437214 0.0002917470364 0.0006844855267 0.001505586265 0.0001737573979 + 203 4 73.60013606 -46.42513223 -46.422628 0.0006260572254 0.0007443584872 0.001601713458 0.0002614387902 + 204 4 74.47827164 -46.44057644 -46.443535 0.0007396409936 0.0009060249865 0.001590304373 0.0001810833299 + 205 4 74.22558703 -46.43761918 -46.439922 0.0005757039773 0.0008549412332 0.001530493385 0.000154153517 + 206 4 74.15291432 -46.43659149 -46.437675 0.0002708783628 0.001097827078 0.002440246094 0.0003926910439 + 207 4 74.50981896 -46.44129461 -46.445558 0.001065846715 0.0006199615106 0.00113392416 0.0001347351709 + 208 4 74.19814905 -46.43773076 -46.439106 0.0003438089032 0.0009450786461 0.001830731002 0.0002506276284 + 209 4 74.51720313 -46.44107696 -46.443073 0.0004990097956 0.0003821944024 0.0005766870902 4.411462742e-05 + 210 4 74.29924604 -46.4388913 -46.4397 0.0002021743594 0.000655919615 0.001204174406 0.0001271596208 + 211 4 74.09425795 -46.43581832 -46.436374 0.0001389197185 0.0007783350169 0.001461656594 0.0002175981817 + 212 4 73.73717548 -46.42852468 -46.426557 0.0004919190242 0.000731069721 0.001359624213 0.0001162614315 + 213 4 73.99983876 -46.43362615 -46.434009 9.571351696e-05 0.0008142607396 0.001391131194 0.0001606369741 + 214 4 74.07916779 -46.435195 -46.436262 0.000266750348 0.001049754613 0.002503347159 0.0003291171292 + 215 4 73.94744484 -46.43344752 -46.434505 0.0002643689953 0.0008131240824 0.001041637173 6.793294444e-05 + 216 4 74.2021224 -46.43735216 -46.438768 0.0003539605952 0.0007712639686 0.001098285027 9.728403498e-05 + 217 4 74.20389194 -46.43749365 -46.440254 0.0006900865379 0.0004068582767 0.0006069892915 7.165751162e-05 + 218 4 73.66782167 -46.42720704 -46.42286 0.001086758928 0.0004342488188 0.0007365242698 8.630537062e-05 + 219 4 73.46349993 -46.42118113 -46.418078 0.0007757822236 0.001078687661 0.002028412187 0.0002554635547 + 220 4 74.30307454 -46.43870444 -46.440513 0.0004521389732 0.0006607605594 0.001158189967 0.0001481729511 + 221 4 73.21819832 -46.41381896 -46.409824 0.000998741091 0.0007907537894 0.001759573812 0.0002332345195 + 222 4 74.35772636 -46.43958444 -46.440329 0.0001861393873 0.0005177035013 0.0009534044263 0.0001042756811 + 223 4 74.17615527 -46.43673902 -46.43773 0.0002477446805 0.0005662970434 0.000926180328 8.78045986e-05 + 224 4 73.43860935 -46.42072648 -46.416525 0.00105037112 0.0006307891456 0.0007573664899 4.810902154e-05 + 225 4 74.31356506 -46.43899519 -46.440293 0.000324453316 0.0006547395537 0.0007725386722 2.822832849e-05 + 226 4 74.25452523 -46.43854503 -46.43839 3.875707844e-05 0.0005304363564 0.0005612022808 1.336940357e-05 + 227 4 74.27331932 -46.43923882 -46.438916 8.070513634e-05 0.0006578017222 0.001650878554 0.0002261574901 # GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559 - 229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774 - 230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859 - 231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891 - 232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404 - 233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538 - 234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115 - 235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543 - 236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675 - 237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416 - 238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817 - 239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377 - 240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199 - 241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105 - 242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488 - 243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507 - 244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916 - 245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879 - 246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247 - 247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416 - 248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355 - 249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015 + config # atoms volume energy DFT energy energy error force DFT force force error + 228 24 828.0362386 -278.8744577 -279.068761 0.008095970394 1.792731399 1.756353161 0.02034519972 + 229 24 828.0362386 -279.8341084 -279.784296 0.002075517181 0.8648652932 0.9057668891 0.02551209867 + 230 24 828.0362386 -279.9471394 -279.901657 0.001895100141 0.2564159584 0.001565946359 0.01064317525 + 231 24 828.0362386 -279.6038327 -279.584238 0.0008164477458 1.049688296 1.035572248 0.03140137354 + 232 24 828.0362386 -279.8341112 -279.784283 0.0020761763 0.8648598446 0.9056396189 0.02548378256 + 233 24 828.0362386 -279.2648636 -279.302158 0.001553934622 1.915234303 1.771965137 0.0335979663 + 234 24 828.0362386 -279.5694974 -279.55564 0.0005773927058 1.494983873 1.405626506 0.03580097866 + 235 24 828.0362386 -279.1248712 -279.246939 0.005086159625 0.8364348174 0.4813964151 0.03952452096 + 236 24 828.0362386 -279.2648669 -279.302157 0.001553753169 1.915236066 1.771953347 0.03359724569 + 237 24 828.0362386 -279.1248615 -279.246935 0.005086395101 0.8359140271 0.4809484798 0.03945540619 + 238 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271768 0.01060549839 0.01065119629 + 239 24 828.0362386 -279.6036393 -279.584237 0.0008084312244 1.050432188 1.035836121 0.03142155668 + 240 24 828.0362386 -278.9895496 -279.124427 0.005619891669 1.979936932 1.809545887 0.03605678241 + 241 24 828.0362386 -279.3529271 -279.379366 0.001101619485 1.011781603 0.8982692706 0.03183638336 + 242 24 828.0362386 -279.3529768 -279.37937 0.001099717196 1.011818683 0.898081355 0.03184392828 + 243 24 828.0362386 -278.9895472 -279.124427 0.005619991364 1.979929186 1.809523374 0.03605792049 + 244 24 828.0362386 -279.9471394 -279.901657 0.001895100142 0.2564159597 0.001570374478 0.01064089767 + 245 24 828.0362386 -279.8381145 -279.79264 0.001894771958 0.7778094796 0.8392614852 0.02471034365 + 246 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271754 0.01060243293 0.01065141858 + 247 24 828.0362386 -279.016042 -279.206496 0.007935581546 0.4147822746 0.005326518563 0.02428272824 + 248 24 828.0362386 -279.5695012 -279.55564 0.0005775513257 1.494983584 1.4056319 0.03580061053 + 249 24 828.0362386 -279.838114 -279.79264 0.001894750832 0.7777710799 0.8392625708 0.02470477679 # GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019 - 251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808 - 252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224 - 253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872 - 254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177 - 255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277 - 256 30 -345.0939055 -345.319406 0.007516682784 3.756566851 1.772040852 0.1806000978 - 257 30 -345.6468551 -345.594794 0.001735368441 3.432645857 1.516014157 0.1670589876 - 258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489 - 259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942 - 260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939 - 261 30 -345.3305431 -345.452139 0.004053195139 4.515828739 2.787719406 0.1519418929 - 262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209 - 263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724 - 264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569 - 265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605656 - 266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448 - 267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025 - 268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404 - 269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924 - 270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966 - 271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713 + config # atoms volume energy DFT energy energy error force DFT force force error + 250 30 1075.650827 -345.0647258 -345.175835 0.003703640414 1.586006481 1.057395322 0.05239033232 + 251 30 1075.650827 -346.4849408 -346.361714 0.004107558741 1.165792778 1.220284939 0.03940362221 + 252 30 1075.650827 -345.9422323 -345.795524 0.004890275184 1.983945193 2.112860875 0.04774840228 + 253 30 1075.650827 -344.890629 -345.164602 0.009132432709 1.959583829 1.765832199 0.04056148276 + 254 30 1075.650827 -346.7012878 -346.593523 0.003592158718 0.4521893568 0.01148867129 0.03439985674 + 255 30 1075.650827 -346.4872974 -346.396186 0.003037046146 1.222595835 0.9954683928 0.04286920279 + 256 30 1075.650827 -345.1409912 -345.319406 0.005947159813 2.34345757 1.772040852 0.05459562504 + 257 30 1075.650827 -345.5971874 -345.594794 7.978031452e-05 1.888464582 1.516014157 0.04776915006 + 258 30 1075.650827 -346.0478761 -345.98566 0.002073871543 1.599970328 1.406252265 0.04517962817 + 259 30 1075.650827 -345.4980112 -345.383994 0.00380057209 1.447900201 0.963574308 0.05226663105 + 260 30 1075.650827 -346.701404 -346.582564 0.003961332349 0.452384513 0.0126740587 0.03442356549 + 261 30 1075.650827 -345.3766652 -345.452139 0.002515794904 3.404804954 2.787719406 0.06209597773 + 262 30 1075.650827 -346.7012889 -346.593523 0.003592196349 0.4521736146 0.01148834 0.03439745624 + 263 30 1075.650827 -345.3367107 -345.281949 0.001825390615 2.32593477 1.873142686 0.05341247827 + 264 30 1075.650827 -345.9644944 -345.928661 0.001194445717 2.440564868 2.100874472 0.05014616499 + 265 30 1075.650827 -344.840756 -345.111657 0.009030032193 3.798622074 3.358068319 0.06786449722 + 266 30 1075.650827 -346.4755376 -346.367123 0.003613819676 1.273531547 1.335797131 0.04052248443 + 267 30 1075.650827 -346.7014359 -346.582565 0.003962362405 0.4519007788 0.01254743735 0.03441404169 + 268 30 1075.650827 -344.6023278 -344.91356 0.01037440504 3.254996067 3.441834403 0.06094209056 + 269 30 1075.650827 -346.0120092 -345.836703 0.005843540802 1.521838087 1.608769148 0.04827896456 + 270 30 1075.650827 -344.8059172 -344.984307 0.005946327113 2.715683999 2.542628782 0.05162076211 + 271 30 1075.650827 -346.4781805 -346.393931 0.00280831806 1.404594385 1.211680725 0.04450161425 # Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142 - 273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492 - 274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851 + config # atoms volume energy DFT energy energy error force DFT force force error + 272 100 2002.996789 -1105.422245 -1105.601723 0.001794779756 30.76677076 31.39853886 0.2594845644 + 273 100 2002.996789 -1099.821985 -1099.673012 0.001489725357 32.73534296 32.03167218 0.2526485766 + 274 100 2002.996789 -1121.782711 -1121.31506 0.004676506693 20.46627972 20.81076453 0.2371789145 # Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982 - 276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982 - 277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638 - 278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493 - 279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713 - 280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133 - 281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633 + config # atoms volume energy DFT energy energy error force DFT force force error + 275 24 828.0362197 -279.9471179 -279.911828 0.001470413716 0.2568272078 0.002753093533 0.01085457857 + 276 48 1756.536679 -554.9667185 -555.359452 0.008181947822 1.677149694 0.003020630398 0.06123954391 + 277 40 1394.433693 -459.229835 -459.216162 0.000341824346 5.783414252 5.0461364 0.05348699588 + 278 40 1394.433693 -461.3066626 -461.144076 0.004064664216 1.421939239 0.005582740008 0.06498907706 + 279 24 828.0362197 -279.8476866 -279.635146 0.008855859231 1.285306001 1.288799837 0.01329697146 + 280 30 1075.65076 -346.7012879 -346.592525 0.00362543101 0.4521898058 0.008446203407 0.03427440307 + 281 30 1075.65076 -345.9867955 -345.744506 0.008076316241 3.358838262 3.124961367 0.04271128099 # Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15 - 283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15 - 284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15 - 285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16 - 286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15 - 287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16 - 288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16 - 289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15 - 290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15 - 291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15 - 292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15 - 293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16 - 294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14 - 295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16 - 296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15 - 297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15 - 298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16 - 299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15 - 300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15 - 301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16 - 302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15 - 303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15 - 304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16 - 305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14 - 306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16 - 307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16 - 308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15 - 309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15 - 310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16 - 311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15 + config # atoms volume energy DFT energy energy error force DFT force force error + 282 8 300.763 -67.01499491 -66.990732 0.003032863805 2.819700804e-14 0 4.921664315e-15 + 283 8 97.336 -72.94232248 -72.957807 0.001935564941 3.383618726e-13 0 5.770138509e-14 + 284 8 140.608 -94.18596485 -94.145745 0.005027481108 1.673821301e-13 0 2.925657833e-14 + 285 8 148.877 -94.53758278 -94.554682 0.002137402752 2.850464593e-13 0 4.395447757e-14 + 286 8 103.823 -79.36181765 -79.438363 0.009568168595 5.081629339e-13 0 6.957737592e-14 + 287 8 287.496 -69.65695316 -69.627817 0.003642019814 3.585604755e-14 0 5.290180287e-15 + 288 8 226.981 -82.57427967 -82.604907 0.003828416669 1.966569779e-14 0 3.055925575e-15 + 289 8 64 14.91256765 14.89048 0.002760956607 1.268231782e-12 0 2.10661436e-13 + 290 8 157.464 -94.30550126 -94.367599 0.00776221701 1.540418791e-13 0 2.429657954e-14 + 291 8 195.112 -89.23482811 -89.248227 0.0016748608 3.497628958e-14 0 5.329927218e-15 + 292 8 205.379 -87.1807549 -87.211997 0.003905261945 5.301165114e-14 0 8.25442139e-15 + 293 8 166.375 -93.62647682 -93.66897 0.005311647976 1.601228328e-13 0 2.457003528e-14 + 294 8 68.921 -8.062522011 -7.989166 0.009169501377 1.188384306e-12 0 1.962818845e-13 + 295 8 216 -84.94655909 -84.982834 0.004534364367 1.973301171e-14 0 3.372873794e-15 + 296 8 175.616 -92.5372774 -92.536373 0.0001130505542 1.082474676e-13 0 1.921252033e-14 + 297 8 74.088 -26.71265433 -26.77612 0.007933208567 8.406758251e-13 0 1.23413094e-13 + 298 8 250.047 -77.54300262 -77.544107 0.0001380478314 1.348343483e-14 0 1.739921762e-15 + 299 8 238.328 -80.09696776 -80.114217 0.002156154988 2.985887014e-14 0 4.527486547e-15 + 300 8 79.507 -42.10923352 -42.143041 0.004225934936 8.873294965e-13 0 1.304279839e-13 + 301 8 185.193 -91.0484765 -91.040671 0.0009756871529 6.885228576e-14 0 1.154018536e-14 + 302 8 110.592 -84.43529582 -84.499231 0.00799189727 3.195082704e-13 0 5.215998491e-14 + 303 8 328.509 -61.77548856 -61.825173 0.006210554434 5.878540336e-14 0 8.695752295e-15 + 304 8 125 -91.2249009 -91.156873 0.008503487686 2.626710929e-13 0 4.315195657e-14 + 305 8 85.184 -54.71048614 -54.658744 0.006467767575 8.711801201e-13 0 1.458244697e-13 + 306 8 274.625 -72.30263169 -72.277255 0.003172086572 1.532270828e-14 0 2.50834567e-15 + 307 8 262.144 -74.93752725 -74.923334 0.001774156745 1.798582636e-14 0 2.843399878e-15 + 308 8 91.125 -64.85266735 -64.798066 0.006825168142 5.038123694e-13 0 8.438668035e-14 + 309 8 132.651 -93.13139176 -93.048342 0.01038121988 1.905847288e-13 0 3.119837139e-14 + 310 8 314.432 -64.38640208 -64.38702 7.724055098e-05 2.424463435e-14 0 3.900193137e-15 + 311 8 117.649 -88.3636073 -88.352871 0.001342037913 3.929722609e-13 0 6.544191929e-14 # Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16 - 313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14 - 314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16 - 315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14 - 316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15 - 317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16 - 318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15 - 319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14 - 320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15 - 321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16 - 322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15 - 323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16 - 324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16 - 325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16 - 326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15 - 327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16 - 328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15 - 329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16 - 330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16 - 331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15 - 332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 312 2 74.088 -16.7332092 -16.763625 0.01520790164 7.099353229e-15 0 2.349972069e-15 + 313 2 13.824 16.32535559 16.314145 0.005605295497 7.206477408e-13 0 2.189359805e-13 + 314 2 27 -21.19450038 -21.209071 0.007285308619 8.524690845e-14 0 2.845872055e-14 + 315 2 21.952 -15.79855366 -15.780524 0.009014829387 3.274910445e-13 0 1.205921936e-13 + 316 2 24.389 -18.99894319 -19.002205 0.001630906437 5.65983876e-14 0 1.916710425e-14 + 317 2 29.791 -22.63208654 -22.620568 0.005759269528 1.223367794e-13 0 3.321417215e-14 + 318 2 15.625 4.078068596 4.096885 0.009408202093 3.980569958e-13 0 1.17267307e-13 + 319 2 10.648 56.26309693 56.26276 0.0001684651718 1.290113748e-12 0 4.90646875e-13 + 320 2 46.656 -22.58881547 -22.585113 0.001851235758 1.064824852e-13 0 4.281760132e-14 + 321 2 50.653 -21.79068496 -21.795501 0.002408021354 7.022325188e-15 0 2.34072021e-15 + 322 2 12.167 33.10655801 33.110078 0.001759994898 2.449948043e-13 0 6.483702464e-14 + 323 2 54.872 -20.88036974 -20.885998 0.002814127848 6.466751305e-15 0 2.081668171e-15 + 324 2 39.304 -23.59816272 -23.601336 0.001586639096 4.922784477e-14 0 1.894780629e-14 + 325 2 42.875 -23.20710182 -23.207313 0.000105591261 1.230696119e-14 0 4.736951572e-15 + 326 2 59.319 -19.89998094 -19.898089 0.0009459702552 2.180966656e-14 0 7.799316748e-15 + 327 2 32.768 -23.4054617 -23.405474 6.148751057e-06 6.022627344e-14 0 2.364775042e-14 + 328 2 17.576 -4.770344063 -4.781324 0.005489968594 5.096189894e-13 0 1.534420739e-13 + 329 2 64 -18.87268499 -18.864936 0.00387449444 4.392402055e-15 0 1.415534356e-15 + 330 2 68.921 -17.81340415 -17.813086 0.0001590760504 4.528839094e-15 0 1.480297366e-15 + 331 2 19.683 -11.18640356 -11.197201 0.005398721194 2.008837354e-13 0 6.569744748e-14 + 332 2 35.937 -23.68093667 -23.696705 0.007884165212 7.912770211e-14 0 2.84170835e-14 # Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15 - 334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16 - 335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16 - 336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16 - 337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14 - 338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16 - 339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16 - 340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15 - 341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16 - 342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15 - 343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16 - 344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16 - 345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16 - 346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16 - 347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16 - 348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15 - 349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16 - 350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16 - 351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15 - 352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15 - 353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15 - 354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16 - 355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16 - 356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16 - 357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16 - 358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15 - 359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16 - 360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16 - 361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15 - 362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16 - 363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16 + config # atoms volume energy DFT energy energy error force DFT force force error + 333 4 39.304 -19.06659267 -19.075994 0.002350333282 2.242940035e-13 0 5.36098943e-14 + 334 4 140.608 -34.89905306 -34.873619 0.00635851401 1.010642247e-16 0 1.457893663e-17 + 335 4 97.336 -43.96877955 -43.950003 0.004694138574 2.126246105e-14 0 5.054185566e-15 + 336 4 54.872 -40.97274776 -40.991909 0.004790309081 1.185535763e-13 0 2.872376816e-14 + 337 4 59.319 -43.42171543 -43.453929 0.008053391272 2.296458862e-13 0 6.082426591e-14 + 338 4 103.823 -42.6597099 -42.686077 0.00659177457 1.126693835e-14 0 2.539877025e-15 + 339 4 148.877 -33.23590559 -33.224653 0.002813146279 9.862084554e-17 0 1.423248321e-17 + 340 4 42.875 -26.8470965 -26.862709 0.003903124023 1.228252896e-13 0 3.072946989e-14 + 341 4 195.112 -25.53507107 -25.519883 0.003797016254 2.40907116e-17 0 2.83911759e-18 + 342 4 32.768 3.473579709 3.463071 0.002627177357 3.931265555e-13 0 9.112155475e-14 + 343 4 157.464 -31.59263229 -31.59595 0.0008294271493 2.267291431e-16 0 4.493514618e-17 + 344 4 64 -45.11218345 -45.100466 0.002929361892 8.744726802e-14 0 1.918622277e-14 + 345 4 68.921 -46.08241156 -46.052258 0.007538389436 3.520769013e-14 0 7.745262722e-15 + 346 4 166.375 -29.98928023 -30.001189 0.002977192407 1.872398106e-17 0 2.20664233e-18 + 347 4 216 -22.83820871 -22.8504 0.003047821897 2.702568737e-16 0 5.516376578e-17 + 348 4 35.937 -9.176834259 -9.164691 0.003035814748 4.157079809e-13 0 9.613143614e-14 + 349 4 205.379 -24.16849395 -24.150343 0.004537736731 2.7878918e-16 0 5.687491188e-17 + 350 4 74.088 -46.43538667 -46.426795 0.00214791762 2.95902722e-14 0 6.469467415e-15 + 351 4 175.616 -28.44095349 -28.451145 0.002547877441 7.659143271e-14 0 2.209485934e-14 + 352 4 27 40.34562349 40.341566 0.001014373394 8.677203983e-13 0 2.146350834e-13 + 353 4 29.791 19.60939801 19.617912 0.00212849842 2.92456555e-13 0 7.553779404e-14 + 354 4 185.193 -26.95615297 -26.954384 0.0004422422046 2.650218936e-16 0 5.405833732e-17 + 355 4 79.507 -46.31606323 -46.323696 0.001908191306 3.148631685e-14 0 7.773046049e-15 + 356 4 85.184 -45.85584792 -45.828947 0.006725230708 1.015713192e-13 0 2.73791593e-14 + 357 4 125 -38.18682329 -38.16029 0.006633321989 7.658848958e-15 0 1.812986134e-15 + 358 4 46.656 -32.94315868 -32.919741 0.005854420743 2.730870501e-13 0 6.625169163e-14 + 359 4 110.592 -41.24029859 -41.272675 0.008094103234 4.187006838e-14 0 1.139506022e-14 + 360 4 117.649 -39.7548132 -39.753322 0.0003727992516 9.870333772e-15 0 2.279709731e-15 + 361 4 50.653 -37.57897366 -37.547435 0.007884665601 1.384184361e-13 0 3.493877641e-14 + 362 4 132.651 -36.5583082 -36.52595 0.008089548856 2.885226053e-16 0 5.871940193e-17 + 363 4 91.125 -45.06584934 -45.016087 0.01244058561 1.491422927e-14 0 3.528053257e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 39b7af3723..5091938cec 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723 +Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417 +Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235 +Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031 +Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209 +GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689 +GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519 +Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210 +Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990 +Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 +All files 363 4224 0.001918 0.003222 0.064003 0.118266 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/in.fitpod b/examples/PACKAGES/pod/Ta/in.fitpod deleted file mode 100644 index 7b932558ea..0000000000 --- a/examples/PACKAGES/pod/Ta/in.fitpod +++ /dev/null @@ -1,5 +0,0 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 deleted file mode 100644 index fa625116f3..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: XYZ -path to test data set: XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 32 x 32 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 deleted file mode 100644 index 18c7775bd7..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: XYZ -path to test data set: XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 32 x 32 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 -Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 -Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 -Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 -GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 -GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 -Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 -Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 -Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.012917 0.025797 0.122473 0.260052 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 deleted file mode 100644 index e7c52bfd13..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms - -Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02 -Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01 -Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01 -Other | | 0.0001254 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 deleted file mode 100644 index 8d3496f563..0000000000 --- a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 0 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 0 -total number of descriptors for all potentials: 32 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.841512 0 -11.803037 -15933.622 - 10 296.91721 -11.841117 0 -11.803037 -15691.904 - 20 287.83555 -11.839952 0 -11.803037 -14982.977 - 30 273.25574 -11.838082 0 -11.803037 -13853.44 - 40 253.98821 -11.835611 0 -11.803037 -12375.459 - 50 231.10664 -11.832676 0 -11.803037 -10639.774 - 60 205.8844 -11.829441 0 -11.803037 -8747.2222 - 70 179.71599 -11.826085 0 -11.803037 -6799.8371 - 80 154.02711 -11.822791 0 -11.803037 -4892.7805 - 90 130.17821 -11.819732 0 -11.803036 -3108.1226 - 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms - -Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s -98.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96 -Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07 -Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01 -Other | | 0.0009598 | | | 0.22 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat new file mode 100644 index 0000000000..90e8d11e27 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -0,0 +1,3 @@ +# Time-averaged data for fix gdd +# TimeStep Number-of-rows +# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat new file mode 100644 index 0000000000..9b8bcb4be4 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -0,0 +1,3 @@ +# Time-averaged data for fix ldd +# TimeStep Number-of-rows +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod deleted file mode 100644 index de76b2e90e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod +++ /dev/null @@ -1,183 +0,0 @@ -POD_coefficients: 182 --4.35182 -3.57837 -2.25497 -4.84612 --2.06319 --1.17070 --0.23842 -9.17160 -36.02366 -16.65304 --141.18403 -37.17722 -0.46028 --9.76148 --0.03681 -15.64520 -2.29791 -0.02143 -2.69735 --0.35336 -0.51108 --2.36290 -0.18617 --0.13079 -1.02666 -0.21514 -0.08075 --0.28347 --0.45059 --0.24762 --1.13671 --0.30577 -0.60504 -0.31285 --0.10639 --0.06957 -0.21961 --0.10426 -0.80318 --11.41460 --10.26102 --0.03887 --18.86071 --4.47372 --1.76858 --0.92503 -0.42654 -0.35849 -0.56611 --0.79354 -5.65136 -8.75283 --6.22283 --4.34623 -10.20031 -6.53360 -7.16688 -2.19236 -5.90789 -3.52173 -7.97264 -0.21104 --0.01015 -0.01023 -0.03088 -0.10222 -0.05366 --0.08037 --3.17612 --3.45669 --0.79282 --2.38323 --0.69797 --1.44780 --0.03351 --0.05645 -0.01901 --0.01923 -0.05401 --0.02095 -1.45651 -1.58812 -1.41188 -2.18122 -3.04893 -1.09294 -3.03781 -1.07249 -0.50262 -0.81150 -0.35997 -0.64602 --0.04245 -0.00113 --0.02894 -0.04382 --0.06556 -0.00052 -4.67541 -0.11812 -1.52428 --0.17075 -0.20231 -0.36857 -0.61744 -0.20190 --0.00816 -0.16194 --0.12948 --0.02136 --2.19271 -0.62510 -0.20030 --0.27621 --0.58116 --0.21792 --1.82295 --0.32166 --0.64550 --0.11580 --0.02438 --0.08057 -0.19538 -0.04119 -0.00323 -0.06530 --0.02547 --0.01404 -0.22336 --0.48191 --0.10715 --0.25685 --0.65069 --0.31428 --0.06947 -0.11924 -0.05467 -0.12105 --0.03980 --0.00295 --2.14413 -0.82345 -0.23083 --0.24925 --0.36678 --0.16709 -1.20410 --0.47756 --0.11104 -0.09587 -0.03722 -0.00309 --0.29879 --0.06463 --0.10236 --0.02276 --0.06012 --0.02985 -12.06876 --3.39995 -0.85590 --0.77481 --1.13392 --0.40511 --0.08005 --0.07162 --0.05978 --0.02407 --0.06031 --0.02307 --10.24105 -2.49356 --1.14052 -0.70453 -0.99988 -0.33862 -2.43469 --1.16557 --0.23708 -0.03482 --0.05280 --0.02735 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod deleted file mode 100644 index adfe772d10..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod +++ /dev/null @@ -1,33 +0,0 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 -# chemical element symbols -species Ta - -# periodic boundary conditions -pbc 1 1 1 - -# inner cut-off radius -rin 1.0 - -# outer cut-off radius -rcut 5.0 - -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 - -# one-body potential -onebody 1 - -# two-body linear POD potential -twobody_number_radial_basis_functions 6 - -# three-body linear POD potential -threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 - -# four-body linear SNAP potential -fourbody_snap_twojmax 0 - -# quadratic POD potential -quadratic_pod_potential 1 - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod deleted file mode 100644 index b87f585e66..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod +++ /dev/null @@ -1,387 +0,0 @@ -# Displaced_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845 - 2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238 - 3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593 - 4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353 - 5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536 - 6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365 - 7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107 - 8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222 - 9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232 -# Displaced_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679 - 11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792 - 12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093 - 13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465 - 14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316 - 15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617 - 16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386 - 17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621 - 18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596 -# Displaced_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294 - 20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171 - 21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561 - 22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537 - 23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897 - 24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111 - 25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849 - 26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595 - 27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837 -# Elastic_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.69025375 -23.689367 0.0004433751768 0.0006229111456 0.0006222748589 9.850534294e-07 - 29 2 -23.690768 -23.689888 0.0004399996606 0.0006181832344 0.0006166052222 1.005063831e-06 - 30 2 -23.69082186 -23.689996 0.0004129292199 0.0008798076914 0.0008810425642 1.748431771e-06 - 31 2 -23.69166748 -23.690957 0.0003552395228 1.000599546e-06 0 4.011214433e-07 - 32 2 -23.69137648 -23.690521 0.0004277406839 0.0005992884516 0.0005982273815 7.219402767e-07 - 33 2 -23.69120607 -23.69038 0.000413036746 0.000594795449 0.0005925723585 9.949794864e-07 - 34 2 -23.6900782 -23.689202 0.000438099978 0.0006263336007 0.0006279363025 1.111474332e-06 - 35 2 -23.69121642 -23.690482 0.0003672088475 0.00086350893 0.0008640138888 1.400551425e-06 - 36 2 -23.69074792 -23.689902 0.0004229601404 0.0006176589245 0.0006152154094 9.894995842e-07 - 37 2 -23.6914111 -23.690563 0.0004240514006 0.0006052368582 0.0006038725031 4.148713688e-07 - 38 2 -23.69095105 -23.690207 0.0003720253444 0.001071999394 0.00107369735 7.195087511e-07 - 39 2 -23.69007856 -23.689285 0.0003967806815 0.0008875291033 0.000890013483 1.187797446e-06 - 40 2 -23.69061639 -23.689768 0.0004241940528 0.00107874486 0.001080249045 1.09850755e-06 - 41 2 -23.69064479 -23.68968 0.0004823957182 0.0008702114429 0.0008680034562 8.482668094e-07 - 42 2 -23.6910243 -23.690074 0.0004751495365 0.001368926593 0.001373818765 2.351835771e-06 - 43 2 -23.68910107 -23.688108 0.0004965341502 0.0006334704764 0.0006336134468 5.990110163e-07 - 44 2 -23.69003986 -23.689241 0.0003994287496 0.0008886654529 0.0008880101351 1.319380731e-06 - 45 2 -23.69042994 -23.68952 0.0004549677771 0.0008868888968 0.0008860011287 4.688590432e-07 - 46 2 -23.68738487 -23.686278 0.0005534329248 0.0006426681164 0.0006406777661 9.718938063e-07 - 47 2 -23.69095089 -23.690097 0.0004269463837 0.0008409065407 0.0008410160522 1.331153983e-06 - 48 2 -23.69158161 -23.690811 0.0003853032969 0.0008464480591 0.0008500070588 1.611890257e-06 - 49 2 -23.69114597 -23.690266 0.0004399838162 0.001039354626 0.001044322747 3.354760892e-06 - 50 2 -23.6914223 -23.690597 0.0004126524984 0.001045529019 0.001050833003 2.164890519e-06 - 51 2 -23.69157045 -23.690673 0.000448723371 0.0006045419676 0.0006038907186 7.138092253e-07 - 52 2 -23.69135377 -23.690551 0.0004013838132 0.0008554941993 0.0008590064028 1.199818147e-06 - 53 2 -23.6914855 -23.690693 0.0003962481391 0.0008561040807 0.0008590110593 1.062310127e-06 - 54 2 -23.69110782 -23.69021 0.0004489100066 0.0008699576152 0.0008730051546 1.100920756e-06 - 55 2 -23.68987142 -23.688943 0.0004642105928 0.0008789741194 0.0008800306813 8.92018913e-07 - 56 2 -23.69108099 -23.690136 0.0004724937378 0.0005971006713 0.000593996633 9.809423198e-07 - 57 2 -23.6884849 -23.687444 0.0005204491042 0.000904649919 0.000903059245 1.159812589e-06 - 58 2 -23.69061659 -23.689801 0.0004077963743 0.0008734822906 0.0008740011442 2.825876968e-07 - 59 2 -23.69129673 -23.690408 0.0004443659273 8.294238722e-07 0 3.094976672e-07 - 60 2 -23.69128183 -23.690362 0.0004599146039 0.0006083806397 0.0006067503605 7.610598464e-07 - 61 2 -23.68992958 -23.688881 0.0005242884644 0.000821029922 0.0008250054545 1.71686782e-06 - 62 2 -23.6913441 -23.690515 0.0004145518648 0.001475621399 0.001475779794 2.84677577e-06 - 63 2 -23.69141171 -23.690551 0.0004303564504 0.0005957866015 0.0005996599036 1.20514709e-06 - 64 2 -23.69029628 -23.689487 0.0004046403158 0.0006212225944 0.0006194384554 9.873937532e-07 - 65 2 -23.69072139 -23.68986 0.0004306945962 0.0008858828979 0.0008860124153 5.860284088e-07 - 66 2 -23.69018379 -23.689288 0.0004478949008 0.001400963016 0.001396479144 1.244329984e-06 - 67 2 -23.69129611 -23.690457 0.0004195546182 0.0005914019669 0.0005939831647 1.147186262e-06 - 68 2 -23.69084551 -23.689792 0.0005267528672 0.0008274902414 0.0008340587509 2.923475453e-06 - 69 2 -23.69101454 -23.690006 0.0005042723904 0.0005874526839 0.0005897694465 1.183912924e-06 - 70 2 -23.69137638 -23.690571 0.000402691994 0.0005935054979 0.0005939781141 8.884918862e-07 - 71 2 -23.69114123 -23.690213 0.0004641143201 0.001085937193 0.001084315452 6.623820068e-07 - 72 2 -23.69146017 -23.690617 0.0004215869658 0.0005980165481 0.0006024682564 1.268404944e-06 - 73 2 -23.69063494 -23.689761 0.0004369696294 0.0008787872001 0.0008790688255 2.274049375e-06 - 74 2 -23.69116059 -23.69027 0.0004452958397 6.913233052e-07 0 2.060281613e-07 - 75 2 -23.69134793 -23.690599 0.0003744660576 0.0006108390866 0.0006137752031 6.96527736e-07 - 76 2 -23.69149586 -23.69061 0.0004429283645 9.198413091e-07 0 3.754401369e-07 - 77 2 -23.69139951 -23.690603 0.0003982565418 0.0008543320292 0.0008590331775 1.578633627e-06 - 78 2 -23.68884519 -23.687908 0.0004685934904 0.0009053957054 0.0009010105438 1.657834627e-06 - 79 2 -23.69142551 -23.690688 0.0003687527847 0.0008461959647 0.0008470064935 1.246502358e-06 - 80 2 -23.69088798 -23.689988 0.0004499883039 0.0006191457459 0.0006194465272 7.974697206e-07 - 81 2 -23.69054504 -23.689613 0.0004660181693 0.0008740608763 0.0008740732235 7.595219281e-07 - 82 2 -23.69150291 -23.690678 0.0004124547512 0.000610815565 0.0006123757017 8.071847352e-07 - 83 2 -23.69107508 -23.69017 0.0004525405781 0.0008712164372 0.0008750051428 1.391960695e-06 - 84 2 -23.68888774 -23.687892 0.0004978720826 0.001115255323 0.001112070142 1.300271383e-06 - 85 2 -23.69100617 -23.690132 0.0004370853773 0.0008623539978 0.000868018433 1.989797184e-06 - 86 2 -23.69156961 -23.690843 0.0003633026522 0.0006034844173 0.0006081134763 1.367563513e-06 - 87 2 -23.6914135 -23.690598 0.0004077495027 0.001205622469 0.001217674833 4.139579599e-06 - 88 2 -23.69152569 -23.690656 0.0004348453461 0.0005982210923 0.0006024765556 1.339909066e-06 - 89 2 -23.69122964 -23.690254 0.00048782182 0.001039614512 0.001043496047 2.818899799e-06 - 90 2 -23.69160573 -23.690694 0.0004558641588 0.0006005238032 0.0006010740387 4.468144277e-07 - 91 2 -23.69097667 -23.690097 0.0004398327929 0.0008742196236 0.0008730234819 9.401054078e-07 - 92 2 -23.68931978 -23.688402 0.000458891277 0.0006323492378 0.000632180354 2.788895255e-07 - 93 2 -23.68957636 -23.688669 0.0004536814608 0.001093068336 0.001092474256 1.597403354e-06 - 94 2 -23.69136079 -23.690538 0.0004113951269 0.0008559692215 0.0008610145179 1.717480332e-06 - 95 2 -23.69064046 -23.689722 0.0004592296819 0.0006203235661 0.0006251287867 1.466428815e-06 - 96 2 -23.69148677 -23.690581 0.0004528827615 7.127210559e-07 0 2.255863159e-07 - 97 2 -23.68967251 -23.688755 0.0004587561741 0.0006269092047 0.0006251143895 8.456044924e-07 - 98 2 -23.69038245 -23.689312 0.0005352258985 0.0008260738577 0.0008290597083 1.434578094e-06 - 99 2 -23.6885155 -23.687388 0.000563750435 0.001127068066 0.001120237475 2.790106364e-06 - 100 2 -23.69147138 -23.690664 0.0004036883861 0.0006101343713 0.0006109402589 2.333308226e-07 - 101 2 -23.69059185 -23.68941 0.0005909264985 0.0005851627979 0.0005883553348 1.578359791e-06 - 102 2 -23.69082355 -23.690035 0.0003942730081 0.0008795919888 0.0008810062429 8.322915827e-07 - 103 2 -23.69101815 -23.690015 0.0005015766298 0.0008420116739 0.0008450195264 1.339928081e-06 - 104 2 -23.6915919 -23.690752 0.0004199497676 0.0005974770628 0.0005996415596 9.70808844e-07 - 105 2 -23.69060481 -23.689825 0.0003899065755 0.0008774617579 0.0008800215906 1.681761199e-06 - 106 2 -23.69149834 -23.690562 0.0004681676 0.0008527074936 0.0008560011682 1.11226924e-06 - 107 2 -23.69145561 -23.690622 0.0004168050595 0.0008363624298 0.0008390017878 8.930611273e-07 - 108 2 -23.68965306 -23.688764 0.0004445297309 0.0008936263738 0.0008910185183 1.309339573e-06 - 109 2 -23.69077552 -23.690011 0.0003822592712 0.0006203793746 0.0006194287691 3.133550229e-07 - 110 2 -23.68867102 -23.687696 0.0004875100015 0.001086068328 0.001087589996 1.327020171e-06 - 111 2 -23.69172933 -23.691019 0.0003551646935 0.000852013148 0.0008540035129 9.847230007e-07 - 112 2 -23.68991099 -23.689025 0.000442996005 6.46227386e-07 0 2.557212911e-07 - 113 2 -23.69080506 -23.689952 0.0004265318142 7.012777671e-07 0 2.758977769e-07 - 114 2 -23.69152793 -23.69061 0.0004589654148 0.0008542966264 0.0008580011655 1.338482046e-06 - 115 2 -23.69153556 -23.690595 0.0004702783823 0.000867974804 0.0008680069124 6.687384672e-07 - 116 2 -23.69117399 -23.690231 0.000471493636 0.0005924023762 0.0005925892338 1.259776007e-07 - 117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07 - 118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07 - 119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06 - 120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07 - 121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06 - 122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07 - 123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06 - 124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06 - 125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06 - 126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07 - 127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07 -# Elastic_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.43709855 -46.437936 0.0002093617328 0.0008950059332 0.001265949446 0.0001464529791 - 129 4 -46.4407039 -46.438504 0.0005499744469 0.0009975948265 0.001492549497 0.0001384062515 - 130 4 -46.43497365 -46.436378 0.0003510867184 0.0005521282525 0.000810592376 9.989141969e-05 - 131 4 -46.44077415 -46.441551 0.0001942123898 0.001132197907 0.001283675193 6.296966657e-05 - 132 4 -46.41517164 -46.416957 0.0004463408133 0.000917990147 0.001186145859 8.226324971e-05 - 133 4 -46.43849879 -46.440495 0.0004990529713 0.001000780113 0.001212440514 6.935590465e-05 - 134 4 -46.43777706 -46.437972 4.873595839e-05 0.001389269665 0.002358226452 0.0002414827518 - 135 4 -46.44772061 -46.44586 0.0004651524929 0.00136379307 0.002033949852 0.0001874009366 - 136 4 -46.43566097 -46.435744 2.075858871e-05 0.0009531675039 0.001690849491 0.0002499304712 - 137 4 -46.4397151 -46.438209 0.0003765248409 0.0008871611703 0.001160049999 6.827992039e-05 - 138 4 -46.42609455 -46.42629 4.886349894e-05 0.0005556350766 0.0005297018029 1.21651498e-05 - 139 4 -46.44149051 -46.443301 0.0004526223375 0.001132510738 0.001818421568 0.0001734412988 - 140 4 -46.43896893 -46.439002 8.267473937e-06 0.001179879164 0.001416973535 6.937478941e-05 - 141 4 -46.43123555 -46.432438 0.0003006112875 0.001147766739 0.001010469198 6.008540236e-05 - 142 4 -46.41017485 -46.412654 0.0006197883649 0.001371501311 0.001801959766 0.0001610014112 - 143 4 -46.44246774 -46.443231 0.0001908144167 0.0008879088126 0.001691590967 0.0001867981938 - 144 4 -46.43057135 -46.431513 0.0002354128564 0.001455115574 0.001680544852 7.970584502e-05 - 145 4 -46.43314849 -46.435608 0.0006148766383 0.000895665005 0.0009593039143 1.661569891e-05 - 146 4 -46.43895751 -46.437689 0.0003171270659 0.001001644887 0.001217708504 8.864745791e-05 - 147 4 -46.4271122 -46.428447 0.0003336990143 0.001053852574 0.002060081552 0.0002791878204 - 148 4 -46.43182739 -46.432255 0.000106902789 0.0007125255966 0.0006274201144 7.371627608e-05 - 149 4 -46.44177161 -46.442315 0.0001358463057 0.001140463867 0.002424436842 0.0003371037421 - 150 4 -46.43717254 -46.436613 0.000139884251 0.0005515470124 0.0005321240457 4.25980675e-05 - 151 4 -46.43004027 -46.430825 0.0001961823592 0.001008902912 0.001399987143 0.0001075255834 - 152 4 -46.43208405 -46.43312 0.0002589881882 0.0005518528033 0.0007272771136 5.274203147e-05 - 153 4 -46.43371444 -46.434347 0.000158140244 0.0008969169177 0.001284451634 0.000116451331 - 154 4 -46.42879982 -46.430573 0.0004432948912 0.0009069765322 0.001315746176 0.0001014266222 - 155 4 -46.44729799 -46.445665 0.0004082485341 0.001210137892 0.00180789159 0.0001638465464 - 156 4 -46.43544342 -46.435898 0.0001136447769 0.0008978231434 0.001869300939 0.0002335504461 - 157 4 -46.44021163 -46.442107 0.0004738424917 0.0007064270827 0.0006020930161 3.471655618e-05 - 158 4 -46.43498956 -46.434432 0.0001393896227 0.0009533481605 0.001092982159 7.242855265e-05 - 159 4 -46.43803608 -46.436308 0.0004320210529 0.001263659168 0.001839150891 0.0001727461868 - 160 4 -46.42268734 -46.423938 0.0003126642441 0.001014412719 0.001463463016 0.0001717552709 - 161 4 -46.42662921 -46.428115 0.0003714482928 0.0007136207063 0.0008584497656 6.405723837e-05 - 162 4 -46.42531434 -46.4269 0.0003964160099 0.001206355349 0.001845719914 0.0002046485876 - 163 4 -46.42224822 -46.421142 0.00027655517 0.001156356408 0.001309150106 4.994079618e-05 - 164 4 -46.4302643 -46.432233 0.0004921743842 0.0007882966199 0.0007253109678 2.466489974e-05 - 165 4 -46.43017473 -46.429408 0.0001916835518 0.000899021915 0.001068327665 6.208651635e-05 - 166 4 -46.44541887 -46.445145 6.846642975e-05 0.001028604344 0.001776038288 0.0001975509563 - 167 4 -46.43410132 -46.435868 0.0004416698523 0.00126629641 0.002376074704 0.0003279007933 - 168 4 -46.43919494 -46.439663 0.0001170158831 0.0005441672792 0.001119403413 0.0001039537827 - 169 4 -46.42584101 -46.428287 0.0006114968909 0.001286554794 0.001277000392 3.606396056e-05 - 170 4 -46.42254993 -46.424584 0.000508517271 0.0007166928246 0.0008032957114 3.058246984e-05 - 171 4 -46.41053526 -46.413045 0.0006274344802 0.001077488731 0.001248322074 4.395073797e-05 - 172 4 -46.43440112 -46.436994 0.0006482191497 0.0009567631962 0.001331939188 0.0001491134491 - 173 4 -46.44377744 -46.443604 4.335911262e-05 0.0009956173287 0.001177046303 8.761456142e-05 - 174 4 -46.44028269 -46.439718 0.0001411716593 9.067044161e-07 0 2.475504855e-07 - 175 4 -46.43723548 -46.435527 0.0004271206705 0.001133620344 0.0009338393866 8.014312499e-05 - 176 4 -46.43396161 -46.434787 0.0002063465503 0.001150111339 0.00117329195 4.934565354e-05 - 177 4 -46.43612253 -46.434929 0.0002983823621 0.001267526966 0.001349491756 5.093502218e-05 - 178 4 -46.42638491 -46.426499 2.852244117e-05 0.001164859691 0.001248937949 4.347949244e-05 - 179 4 -46.43717201 -46.437025 3.675245971e-05 0.0007725496777 0.000938418883 6.831038049e-05 - 180 4 -46.4281895 -46.428937 0.0001868757356 0.001151243959 0.001286352984 4.994282406e-05 - 181 4 -46.44116364 -46.442516 0.0003380892793 0.0007032387465 0.00094855469 0.0001088604201 - 182 4 -46.42978258 -46.428736 0.0002616440103 0.001009629916 0.001424321593 0.0001089615662 - 183 4 -46.43305551 -46.433359 7.587361447e-05 0.001156682853 0.001276381604 4.128766832e-05 - 184 4 -46.44006475 -46.438799 0.0003164382753 0.0007752996065 0.0008186940821 3.548756745e-05 - 185 4 -46.44169053 -46.441993 7.561864672e-05 0.0008970969052 0.001887735151 0.0002223397932 - 186 4 -46.43727222 -46.439033 0.0004401954936 0.0007708721088 0.000821568013 4.107007018e-05 - 187 4 -46.43632517 -46.436967 0.0001604574289 0.001052390296 0.001482323514 0.0001388091482 - 188 4 -46.42718259 -46.427245 1.560352526e-05 0.001072419721 0.001293885621 7.709435507e-05 - 189 4 -46.43874841 -46.438046 0.0001756024201 0.001260671216 0.001627288542 0.0001002074435 - 190 4 -46.41877429 -46.420083 0.0003271768634 0.00142160315 0.002395244873 0.0003233098312 - 191 4 -46.44621445 -46.445247 0.0002418615665 0.0009904374428 0.001219330964 5.687306262e-05 - 192 4 -46.44511464 -46.446044 0.0002323410927 0.0008790838348 0.001305329077 0.0001107509197 - 193 4 -46.43564394 -46.434472 0.0002929851777 0.000890378693 0.0008323340675 4.743679034e-05 - 194 4 -46.44317175 -46.44458 0.0003520619573 0.0007034014662 0.0009744208536 5.172015881e-05 - 195 4 -46.44087095 -46.441776 0.0002262624122 0.00113922313 0.001339231869 8.765052415e-05 - 196 4 -46.43719326 -46.436389 0.0002010659177 0.001277508928 0.001786741168 0.0001303767454 - 197 4 -46.44563996 -46.446416 0.0001940097871 0.0007007387602 0.0006588778339 5.645487424e-05 - 198 4 -46.44980864 -46.449806 6.606823266e-07 0.001232826529 0.002135055034 0.0002384857832 - 199 4 -46.42466674 -46.427189 0.0006305654832 0.001011828255 0.001050788276 2.797047454e-05 - 200 4 -46.42588993 -46.427857 0.000491766418 0.001010915484 0.001487666629 0.0001398462887 - 201 4 -46.44273693 -46.44004 0.0006742317456 0.0007050795233 0.000757202747 2.506458135e-05 - 202 4 -46.43659247 -46.437214 0.0001553829854 0.0008924045914 0.001505586265 0.0001475571029 - 203 4 -46.42189527 -46.422628 0.0001831835233 0.0009120248848 0.001601713458 0.0002207350143 - 204 4 -46.44387014 -46.443535 8.378431277e-05 0.001253187495 0.001590304373 0.0001006147174 - 205 4 -46.4386991 -46.439922 0.0003057254875 0.001138308324 0.001530493385 0.0001018467819 - 206 4 -46.43732669 -46.437675 8.707637653e-05 0.00144833639 0.002440246094 0.0003149341193 - 207 4 -46.44459348 -46.445558 0.0002411303465 0.0008716893522 0.00113392416 7.56134454e-05 - 208 4 -46.43888136 -46.439106 5.615896373e-05 0.001259801268 0.001830731002 0.0001709222499 - 209 4 -46.44452218 -46.443073 0.000362294488 0.0005355233492 0.0005766870902 1.79131844e-05 - 210 4 -46.44072829 -46.4397 0.0002570727366 0.0008912594074 0.001204174406 7.190949652e-05 - 211 4 -46.43632905 -46.436374 1.123701302e-05 0.00100454144 0.001461656594 0.0001640759619 - 212 4 -46.42622449 -46.426557 8.312836801e-05 0.0009090508417 0.001359624213 9.618645017e-05 - 213 4 -46.43334095 -46.434009 0.0001670117853 0.001064727099 0.001391131194 0.0001118380718 - 214 4 -46.43528491 -46.436262 0.0002442735765 0.001381671175 0.002503347159 0.0002862586192 - 215 4 -46.43302209 -46.434505 0.0003707286996 0.001050895795 0.001041637173 1.894959196e-05 - 216 4 -46.43866543 -46.438768 2.564354619e-05 0.001038218613 0.001098285027 4.514351427e-05 - 217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05 - 218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05 - 219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408 - 220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05 - 221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318 - 222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05 - 223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05 - 224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05 - 225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05 - 226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05 - 227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219 -# GSF_110.xyz - config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808 - 229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198 - 230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584 - 231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436 - 232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685 - 233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194 - 234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107 - 235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625 - 236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536 - 237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421 - 238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844 - 239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528 - 240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035 - 241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384 - 242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182 - 243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377 - 244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473 - 245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077 - 246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421 - 247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062 - 248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486 - 249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616 -# GSF_112.xyz - config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711 - 251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523 - 252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874 - 253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387 - 254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848 - 255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332 - 256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376 - 257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307 - 258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855 - 259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348 - 260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825 - 261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484 - 262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424 - 263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289 - 264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374 - 265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133 - 266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845 - 267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253 - 268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065 - 269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003 - 270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983 - 271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672 -# Liquid.xyz - config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869 - 273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775 - 274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309 -# Surface.xyz - config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958 - 276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018 - 277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461 - 278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763 - 279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863 - 280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101 - 281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739 -# Volume_A15.xyz - config # atoms energy DFT energy energy error force DFT force force error - 282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15 - 283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15 - 284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15 - 285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15 - 286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15 - 287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16 - 288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15 - 289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14 - 290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15 - 291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15 - 292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15 - 293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16 - 294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14 - 295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16 - 296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15 - 297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14 - 298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16 - 299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15 - 300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14 - 301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15 - 302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14 - 303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15 - 304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16 - 305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14 - 306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16 - 307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16 - 308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15 - 309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15 - 310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16 - 311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15 -# Volume_BCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17 - 313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13 - 314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15 - 315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14 - 316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14 - 317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15 - 318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14 - 319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13 - 320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16 - 321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16 - 322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13 - 323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16 - 324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16 - 325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16 - 326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16 - 327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16 - 328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14 - 329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17 - 330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17 - 331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14 - 332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16 -# Volume_FCC.xyz - config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14 - 334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17 - 335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16 - 336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15 - 337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15 - 338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16 - 339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16 - 340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15 - 341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17 - 342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14 - 343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17 - 344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16 - 345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16 - 346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16 - 347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16 - 348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14 - 349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17 - 350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16 - 351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15 - 352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13 - 353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14 - 354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16 - 355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16 - 356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15 - 357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16 - 358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14 - 359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15 - 360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16 - 361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15 - 362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17 - 363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod deleted file mode 100644 index b375be15d6..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod +++ /dev/null @@ -1,20 +0,0 @@ -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod b/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod deleted file mode 100644 index 7b932558ea..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod +++ /dev/null @@ -1,5 +0,0 @@ -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod - diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 deleted file mode 100644 index 751bb0ffd8..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 deleted file mode 100644 index 6de2055d56..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate fitpod for POD potential - -units metal -fitpod Ta_param.pod Ta_data.pod -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - -**************** Begin of Data File **************** -file format: extxyz -file extension: xyz -path to training data set: ../Ta/XYZ -path to test data set: ../Ta/XYZ -training fraction: 1 -test fraction: 1 -randomize training data set: 1 -randomize test data set: 1 -error analysis for training data set: 1 -error analysis for test data set: 0 -energy/force calculation for training data set: 0 -energy/force calculation for test data set: 0 -fitting weight for energy: 100 -fitting weight for force: 1 -fitting weight for stress: 0 -fitting regularization parameter: 1e-10 -**************** End of Data File **************** -**************** Begin of Training Data Set **************** ---------------------------------------------------------------- - data file | number of configurations | number of atoms ---------------------------------------------------------------- - Displaced_A15.xyz | 9 | 576 - Displaced_BCC.xyz | 9 | 486 - Displaced_FCC.xyz | 9 | 432 - Elastic_BCC.xyz | 100 | 200 - Elastic_FCC.xyz | 100 | 400 - GSF_110.xyz | 22 | 528 - GSF_112.xyz | 22 | 660 - Liquid.xyz | 3 | 300 - Surface.xyz | 7 | 236 - Volume_A15.xyz | 30 | 240 - Volume_BCC.xyz | 21 | 42 - Volume_FCC.xyz | 31 | 124 ---------------------------------------------------------------- -number of files: 12 -number of configurations in all files: 363 -number of atoms in all files: 4224 -minimum number of atoms: 2 -maximum number of atoms: 100 -**************** End of Training Data Set **************** -**************** Begin of Memory Allocation **************** -maximum number of atoms in periodic domain: 100 -maximum number of atoms in extended domain: 2700 -maximum number of neighbors in extended domain: 270000 -size of double memory: 223201 -size of int memory: 14709 -size of descriptor matrix: 182 x 182 -**************** End of Memory Allocation **************** -**************** Begin of Least-Squares Fitting **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Least-Squares Fitting **************** -**************** Begin of Error Calculation **************** -Configuration: # 1 -Configuration: # 101 -Configuration: # 201 -Configuration: # 301 -**************** End of Error Calculation **************** -**************** Begin of Error Analysis for the Training Data Set **************** ---------------------------------------------------------------------------------------------------- - File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force ---------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 -Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 -Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 -Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 -Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 -GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 -Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 -Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 -Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 ---------------------------------------------------------------------------------------------------- -All files 363 4224 0.001053 0.002171 0.059051 0.106960 ---------------------------------------------------------------------------------------------------- -**************** End of Error Analysis for the Training Data Set **************** - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 deleted file mode 100644 index 08b43e2262..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 1.51781 on 1 procs for 100 steps with 128 atoms - -Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 99.96 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02 -Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01 -Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 -Other | | 0.0001446 | | | 0.01 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 deleted file mode 100644 index d94755ed0e..0000000000 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (22 Dec 2022) - using 1 OpenMP thread(s) per MPI task -# Demonstrate POD Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta -Reading potential file Ta_param.pod with DATE: 2022-11-30 -**************** Begin of POD Potentials **************** -species: Ta -periodic boundary conditions: 1 1 1 -inner cut-off radius: 1 -outer cut-off radius: 5 -bessel polynomial degree: 3 -inverse polynomial degree: 6 -one-body potential: 1 -two-body potential: 3 6 6 -three-body potential: 3 6 5 5 -four-body SNAP potential: 0 0 -quadratic POD potential: 1 -number of basis functions for one-body potential: 1 -number of basis functions for two-body potential: 6 -number of basis functions for three-body potential: 25 -number of basis functions for four-body potential: 0 -number of descriptors for one-body potential: 1 -number of descriptors for two-body potential: 6 -number of descriptors for three-body potential: 25 -number of descriptors for four-body potential: 0 -number of descriptors for quadratic POD potential: 150 -total number of descriptors for all potentials: 182 -**************** End of POD Potentials **************** - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair pod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -11.847697 0 -11.809222 13502.169 - 10 296.47494 -11.847245 0 -11.809222 13529.584 - 20 286.0918 -11.845913 0 -11.809222 13613.884 - 30 269.42275 -11.843776 0 -11.809222 13759.746 - 40 247.39423 -11.84095 0 -11.809222 13972.073 - 50 221.23976 -11.837596 0 -11.809222 14253.202 - 60 192.43252 -11.833901 0 -11.809222 14600.367 - 70 162.59874 -11.830075 0 -11.809221 15004.156 - 80 133.41531 -11.826332 0 -11.809221 15448.418 - 90 106.49785 -11.82288 0 -11.809221 15911.638 - 100 83.288219 -11.819903 0 -11.809221 16369.373 -Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms - -Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s -97.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98 -Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05 -Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01 -Other | | 0.0007341 | | | 0.17 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 431 ave 431 max 431 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1856 ave 1856 max 1856 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 4f97b05980..2f56ccd8da 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -62,11 +62,11 @@ EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff true4BodyDesc = 1; ns = nbesselpars*besseldegree + inversedegree; Njmax = 100; - nrbf2 = 6; - nrbf3 = 5; + nrbf2 = 8; + nrbf3 = 6; nrbf4 = 4; nabf3 = 5; - nabf4 = 4; + nabf4 = 3; nrbf23 = 0; nabf23 = 0; nrbf33 = 0; diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 930843dc51..089b55d318 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -242,7 +242,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, auto keywd = words[0]; if (words.size() != 2) - error->one(FLERR,"Improper POD file.", utils::getsyserror()); + error->one(FLERR,"Improper POD data file.", utils::getsyserror()); // settings for fitting weights @@ -622,7 +622,8 @@ void FitPOD::get_data(datastruct &data, const std::vector &species) utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum); } - if (data.data_files.size() < 1) error->all(FLERR, "Cannot fit potential without data files"); + if (data.data_files.size() < 1) + error->all(FLERR, "Cannot fit potential without data files. The data paths may not be valid. Please check the data paths in the POD data file."); int n = data.num_config_sum; memory->create(data.lattice, 9*n, "fitpod:lattice"); From 4104e73bcdb36631b0162f88f09f0c66536bfbce Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 09:45:29 -0400 Subject: [PATCH 135/332] Delete InP training data --- examples/PACKAGES/pod/InP/XYZ/Bulk.xyz | 10 - examples/PACKAGES/pod/InP/XYZ/EOS.xyz | 2616 --- examples/PACKAGES/pod/InP/XYZ/Shear.xyz | 3460 ---- examples/PACKAGES/pod/InP/XYZ/Strain.xyz | 1630 -- examples/PACKAGES/pod/InP/XYZ/aIn.xyz | 11772 ----------- examples/PACKAGES/pod/InP/XYZ/aP.xyz | 4578 ----- examples/PACKAGES/pod/InP/XYZ/aa.xyz | 4360 ---- examples/PACKAGES/pod/InP/XYZ/iIn.xyz | 8979 -------- examples/PACKAGES/pod/InP/XYZ/iP.xyz | 21900 -------------------- examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz | 7986 -------- examples/PACKAGES/pod/InP/XYZ/s_aP.xyz | 4752 ----- examples/PACKAGES/pod/InP/XYZ/s_aa.xyz | 1188 -- examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz | 9648 --------- examples/PACKAGES/pod/InP/XYZ/s_iP.xyz | 22579 --------------------- examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz | 1105 - examples/PACKAGES/pod/InP/XYZ/s_vP.xyz | 5005 ----- examples/PACKAGES/pod/InP/XYZ/s_vv.xyz | 4160 ---- examples/PACKAGES/pod/InP/XYZ/vP.xyz | 2170 -- examples/PACKAGES/pod/InP/XYZ/vv.xyz | 4104 ---- 19 files changed, 122002 deletions(-) delete mode 100644 examples/PACKAGES/pod/InP/XYZ/Bulk.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/EOS.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/Shear.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/Strain.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/aIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/aP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/aa.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/iIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/iP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_aa.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_iP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/s_vv.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/vP.xyz delete mode 100644 examples/PACKAGES/pod/InP/XYZ/vv.xyz diff --git a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz b/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz deleted file mode 100644 index 307a77ec5e..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Bulk.xyz +++ /dev/null @@ -1,10 +0,0 @@ -8 -Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.915 0.0 2.915 -0.0 -0.0 0.0 -In 0.0 2.915 2.915 -0.0 0.0 -0.0 -In 2.915 2.915 0.0 -0.0 0.0 0.0 -P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 -P 4.3725 1.4575 1.4575 0.0 0.0 0.0 -P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 -P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz b/examples/PACKAGES/pod/InP/XYZ/EOS.xyz deleted file mode 100644 index e643085270..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/EOS.xyz +++ /dev/null @@ -1,2616 +0,0 @@ -4 -Lattice="4.1299634 0.0 0.0 2.0649817 3.5766533 0.0 0.0 0.0 6.7867689" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.33946215 stress="-8.93749 0.0 0.0 0.0 -8.93749 0.0 0.0 0.0 -9.48052" pbc="T T T" -In 2.06498 1.19222 2.54117 -0.0 0.0 -0.002348 -In 4.12996 2.38444 5.93455 0.0 0.0 -0.002348 -P 2.06498 1.19222 0.0 -0.0 -0.0 0.002348 -P 4.12996 2.38444 3.39338 0.0 -0.0 0.002348 -4 -Lattice="3.9456512 0.0 0.0 1.9728256 3.4170342 0.0 0.0 0.0 6.5111923" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.99216114 stress="111.79665 0.0 0.0 0.0 111.79665 0.0 0.0 0.0 111.28015" pbc="T T T" -In 1.97283 1.13901 2.42809 0.0 -0.0 -0.007548 -In 3.94565 2.27802 5.68368 -0.0 0.0 -0.007548 -P 1.97283 1.13901 0.0 0.0 0.0 0.007548 -P 3.94565 2.27802 3.2556 -0.0 -0.0 0.007548 -4 -Lattice="3.900777 0.0 0.0 1.9503884 3.3781719 0.0 0.0 0.0 6.4481793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75980296 stress="153.1609 -0.0 0.0 -0.0 153.1609 0.0 0.0 0.0 152.47909" pbc="T T T" -In 1.95039 1.12606 2.40124 0.0 0.0 -0.013208 -In 3.90078 2.25211 5.62533 0.0 -0.0 -0.013208 -P 1.95039 1.12606 0.0 -0.0 0.0 0.013208 -P 3.90078 2.25211 3.22409 -0.0 -0.0 0.013208 -4 -Lattice="3.8604536 0.0 0.0 1.9302268 3.3432508 0.0 0.0 0.0 6.3937988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49408247 stress="194.86735 0.0 0.0 0.0 194.86734 0.0 0.0 0.0 194.23006" pbc="T T T" -In 1.93023 1.11442 2.37721 0.0 -0.0 -0.018457 -In 3.86045 2.22883 5.57411 0.0 0.0 -0.018457 -P 1.93023 1.11442 0.0 -0.0 0.0 0.018457 -P 3.86045 2.22883 3.1969 -0.0 0.0 0.018457 -4 -Lattice="3.8239403 0.0 0.0 1.9119702 3.3116295 0.0 0.0 0.0 6.3452935" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20222587 stress="237.04347 0.0 0.0 0.0 237.04348 -0.0 0.0 -0.0 236.41326" pbc="T T T" -In 1.91197 1.10388 2.35569 -0.0 -0.0 -0.027867 -In 3.82394 2.20775 5.52834 0.0 0.0 -0.027867 -P 1.91197 1.10388 0.0 -0.0 -0.0 0.027867 -P 3.82394 2.20775 3.17265 0.0 -0.0 0.027867 -4 -Lattice="3.7888561 0.0 0.0 1.894428 3.2812455 0.0 0.0 0.0 6.3068915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88899513 stress="279.55873 -0.0 0.0 -0.0 279.55871 0.0 0.0 0.0 278.83394" pbc="T T T" -In 1.89443 1.09375 2.3355 -0.0 0.0 -0.031726 -In 3.78886 2.1875 5.48895 -0.0 0.0 -0.031726 -P 1.89443 1.09375 0.0 -0.0 -0.0 0.031726 -P 3.78886 2.1875 3.15345 0.0 -0.0 0.031726 -4 -Lattice="3.7561 0.0 0.0 1.87805 3.252878 0.0 0.0 0.0 6.2727242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.55730043 stress="322.55419 0.0 0.0 0.0 322.55419 0.0 0.0 0.0 321.74427" pbc="T T T" -In 1.87805 1.08429 2.31696 0.0 0.0 -0.040167 -In 3.7561 2.16859 5.45332 -0.0 -0.0 -0.040167 -P 1.87805 1.08429 0.0 -0.0 -0.0 0.040167 -P 3.7561 2.16859 3.13636 0.0 -0.0 0.040167 -4 -Lattice="3.7254076 0.0 0.0 1.8627038 3.2262976 0.0 0.0 0.0 6.2437458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.2153404 stress="365.05668 -0.0 0.0 -0.0 365.05668 0.0 0.0 0.0 364.98465" pbc="T T T" -In 1.8627 1.07543 2.29945 0.0 -0.0 -0.043673 -In 3.72541 2.15087 5.42132 -0.0 -0.0 -0.043673 -P 1.8627 1.07543 0.0 -0.0 -0.0 0.043673 -P 3.72541 2.15087 3.12187 0.0 0.0 0.043673 -4 -Lattice="3.6943448 0.0 0.0 1.8471724 3.1993964 0.0 0.0 0.0 6.2222371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.85354169 stress="408.87277 -0.0 0.0 -0.0 408.87276 0.0 0.0 0.0 408.92829" pbc="T T T" -In 1.84717 1.06647 2.28275 -0.0 0.0 -0.052141 -In 3.69434 2.13293 5.39387 0.0 0.0 -0.052141 -P 1.84717 1.06647 0.0 -0.0 -0.0 0.052141 -P 3.69434 2.13293 3.11112 -0.0 -0.0 0.052141 -4 -Lattice="4.0565138 0.0 0.0 2.0282569 3.5130439 0.0 0.0 0.0 6.6737356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30657301 stress="30.92871 -0.0 0.0 -0.0 30.9287 0.0 0.0 0.0 30.38672" pbc="T T T" -In 2.02826 1.17101 2.49564 0.0 -0.0 -0.003688 -In 4.05651 2.34203 5.83251 -0.0 -0.0 -0.003688 -P 2.02826 1.17101 0.0 -0.0 0.0 0.003688 -P 4.05651 2.34203 3.33687 0.0 0.0 0.003688 -4 -Lattice="3.9967168 0.0 0.0 1.9983584 3.4612582 0.0 0.0 0.0 6.5847507" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.18005062 stress="71.0339 -0.0 0.0 -0.0 71.0339 0.0 0.0 0.0 70.64943" pbc="T T T" -In 1.99836 1.15375 2.45894 -0.0 -0.0 -0.004521 -In 3.99672 2.30751 5.75132 0.0 0.0 -0.004521 -P 1.99836 1.15375 0.0 -0.0 0.0 0.004521 -P 3.99672 2.30751 3.29238 0.0 0.0 0.004521 -4 -Lattice="4.5464258 0.0 0.0 2.2732129 3.9373206 0.0 0.0 0.0 7.4607306" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83772988 stress="-104.37577 0.0 0.0 0.0 -104.37579 0.0 0.0 0.0 -103.9978" pbc="T T T" -In 2.27321 1.31244 2.80591 0.0 0.0 0.00492 -In 4.54643 2.62488 6.53627 -0.0 0.0 0.00492 -P 2.27321 1.31244 0.0 -0.0 -0.0 -0.00492 -P 4.54643 2.62488 3.73037 0.0 -0.0 -0.00492 -4 -Lattice="4.1745205 0.0 0.0 2.0872602 3.6152406 0.0 0.0 0.0 6.8556476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.30159325 stress="-28.61775 0.0 0.0 0.0 -28.61775 0.0 0.0 0.0 -29.00323" pbc="T T T" -In 2.08726 1.20508 2.56881 0.0 -0.0 -0.002378 -In 4.17452 2.41016 5.99664 0.0 0.0 -0.002378 -P 2.08726 1.20508 0.0 -0.0 0.0 0.002378 -P 4.17452 2.41016 3.42782 -0.0 -0.0 0.002378 -4 -Lattice="4.2269616 0.0 0.0 2.1134808 3.6606562 0.0 0.0 0.0 6.9389806" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.20780056 stress="-48.06392 -0.0 0.0 -0.0 -48.06392 0.0 0.0 0.0 -48.30701" pbc="T T T" -In 2.11348 1.22022 2.60142 -0.0 -0.0 0.000257 -In 4.22696 2.44044 6.07091 0.0 -0.0 0.000257 -In 2.11348 1.22022 0.0 -0.0 0.0 -0.000257 -In 4.22696 2.44044 3.46949 0.0 -0.0 -0.000257 -4 -Lattice="4.2926326 0.0 0.0 2.1463163 3.7175288 0.0 0.0 0.0 7.0431371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.02621709 stress="-67.2844 0.0 0.0 0.0 -67.2844 0.0 0.0 0.0 -67.41716" pbc="T T T" -In 2.14632 1.23918 2.64266 0.0 0.0 -0.000245 -In 4.29263 2.47835 6.16422 -0.0 -0.0 -0.000245 -P 2.14632 1.23918 0.0 0.0 -0.0 0.000245 -P 4.29263 2.47835 3.52157 -0.0 -0.0 0.000245 -4 -Lattice="4.3820634 0.0 0.0 2.1910317 3.7949784 0.0 0.0 0.0 7.1863213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68388388 stress="-86.04369 0.0 0.0 0.0 -86.04369 -0.0 0.0 -0.0 -85.98526" pbc="T T T" -In 2.19103 1.26499 2.69846 -0.0 0.0 0.002734 -In 4.38206 2.52999 6.29162 0.0 -0.0 0.002734 -P 2.19103 1.26499 0.0 -0.0 0.0 -0.002734 -P 4.38206 2.52999 3.59316 -0.0 0.0 -0.002734 -8 -Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.90732287 stress="914.78938 0.0 0.0 0.0 914.78938 -0.0 0.0 -0.0 914.78938" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.5 0.0 2.5 0.0 -0.0 0.0 -In 0.0 2.5 2.5 0.0 -0.0 0.0 -In 2.5 2.5 0.0 0.0 0.0 0.0 -P 1.25 1.25 3.75 -0.0 0.0 -0.0 -P 3.75 1.25 1.25 -0.0 0.0 -0.0 -P 1.25 3.75 1.25 -0.0 0.0 -0.0 -P 3.75 3.75 3.75 -0.0 0.0 -0.0 -8 -Lattice="5.01 0.0 0.0 0.0 5.01 0.0 0.0 0.0 5.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.33111609 stress="891.06299 -0.0 -0.0 -0.0 891.06299 -0.0 -0.0 -0.0 891.06299" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.505 0.0 2.505 0.0 -0.0 0.0 -In 0.0 2.505 2.505 0.0 -0.0 0.0 -In 2.505 2.505 0.0 0.0 -0.0 0.0 -P 1.2525 1.2525 3.7575 -0.0 0.0 -0.0 -P 3.7575 1.2525 1.2525 -0.0 0.0 -0.0 -P 1.2525 3.7575 1.2525 -0.0 0.0 -0.0 -P 3.7575 3.7575 3.7575 -0.0 0.0 -0.0 -8 -Lattice="5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.11351114 stress="380.35913 -0.0 0.0 -0.0 380.35913 -0.0 0.0 -0.0 380.35913" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.5 0.0 2.5 -0.0 0.0 -0.0 -In 0.0 2.5 2.5 -0.0 -0.0 -0.0 -In 2.5 2.5 0.0 0.0 -0.0 0.0 -P 2.5 2.5 2.5 0.0 0.0 0.0 -P 2.5 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.5 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.5 0.0 0.0 0.0 -8 -Lattice="5.02 0.0 0.0 0.0 5.02 0.0 0.0 0.0 5.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.74566406 stress="872.39603 0.0 0.0 0.0 872.39603 0.0 0.0 0.0 872.39603" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.51 0.0 2.51 -0.0 0.0 0.0 -In 0.0 2.51 2.51 -0.0 0.0 0.0 -In 2.51 2.51 0.0 0.0 0.0 0.0 -P 1.255 1.255 3.765 -0.0 -0.0 -0.0 -P 3.765 1.255 1.255 -0.0 -0.0 -0.0 -P 1.255 3.765 1.255 -0.0 -0.0 -0.0 -P 3.765 3.765 3.765 -0.0 -0.0 -0.0 -8 -Lattice="5.03 0.0 0.0 0.0 5.03 0.0 0.0 0.0 5.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.1510292 stress="845.74903 0.0 -0.0 0.0 845.74903 0.0 -0.0 0.0 845.74903" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.515 0.0 2.515 -0.0 0.0 -0.0 -In 0.0 2.515 2.515 -0.0 -0.0 -0.0 -In 2.515 2.515 0.0 -0.0 0.0 -0.0 -P 1.2575 1.2575 3.7725 0.0 0.0 0.0 -P 3.7725 1.2575 1.2575 0.0 -0.0 0.0 -P 1.2575 3.7725 1.2575 0.0 -0.0 0.0 -P 3.7725 3.7725 3.7725 0.0 0.0 0.0 -8 -Lattice="5.04 0.0 0.0 0.0 5.04 0.0 0.0 0.0 5.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.54747446 stress="823.47505 0.0 0.0 0.0 823.47505 -0.0 0.0 -0.0 823.47505" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.52 0.0 2.52 0.0 -0.0 0.0 -In 0.0 2.52 2.52 -0.0 0.0 -0.0 -In 2.52 2.52 0.0 -0.0 -0.0 -0.0 -P 1.26 1.26 3.78 0.0 0.0 0.0 -P 3.78 1.26 1.26 0.0 0.0 0.0 -P 1.26 3.78 1.26 0.0 0.0 0.0 -P 3.78 3.78 3.78 0.0 0.0 0.0 -8 -Lattice="5.05 0.0 0.0 0.0 5.05 0.0 0.0 0.0 5.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.93512423 stress="802.19744 0.0 0.0 0.0 802.19744 0.0 0.0 0.0 802.19744" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.525 0.0 2.525 0.0 0.0 0.0 -In 0.0 2.525 2.525 0.0 -0.0 -0.0 -In 2.525 2.525 0.0 0.0 -0.0 -0.0 -P 1.2625 1.2625 3.7875 -0.0 0.0 -0.0 -P 3.7875 1.2625 1.2625 -0.0 0.0 -0.0 -P 1.2625 3.7875 1.2625 -0.0 0.0 -0.0 -P 3.7875 3.7875 3.7875 -0.0 0.0 -0.0 -8 -Lattice="5.06 0.0 0.0 0.0 5.06 0.0 0.0 0.0 5.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.3140736 stress="780.74228 0.0 -0.0 0.0 780.74228 0.0 -0.0 0.0 780.74228" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.53 0.0 2.53 0.0 -0.0 -0.0 -In 0.0 2.53 2.53 0.0 0.0 -0.0 -In 2.53 2.53 0.0 -0.0 0.0 0.0 -P 1.265 1.265 3.795 0.0 0.0 0.0 -P 3.795 1.265 1.265 -0.0 0.0 0.0 -P 1.265 3.795 1.265 -0.0 0.0 0.0 -P 3.795 3.795 3.795 0.0 0.0 0.0 -8 -Lattice="5.07 0.0 0.0 0.0 5.07 0.0 0.0 0.0 5.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.68445805 stress="763.16104 -0.0 -0.0 -0.0 763.16104 -0.0 -0.0 -0.0 763.16104" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.535 0.0 2.535 -0.0 0.0 0.0 -In 0.0 2.535 2.535 -0.0 0.0 -0.0 -In 2.535 2.535 0.0 0.0 -0.0 -0.0 -P 1.2675 1.2675 3.8025 0.0 -0.0 0.0 -P 3.8025 1.2675 1.2675 0.0 -0.0 0.0 -P 1.2675 3.8025 1.2675 0.0 0.0 0.0 -P 3.8025 3.8025 3.8025 0.0 -0.0 0.0 -8 -Lattice="5.08 0.0 0.0 0.0 5.08 0.0 0.0 0.0 5.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.04644254 stress="740.3765 -0.0 -0.0 -0.0 740.3765 -0.0 -0.0 -0.0 740.3765" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.54 0.0 2.54 0.0 -0.0 0.0 -In 0.0 2.54 2.54 0.0 0.0 -0.0 -In 2.54 2.54 0.0 0.0 -0.0 -0.0 -P 1.27 1.27 3.81 -0.0 0.0 -0.0 -P 3.81 1.27 1.27 0.0 0.0 0.0 -P 1.27 3.81 1.27 0.0 0.0 0.0 -P 3.81 3.81 3.81 -0.0 0.0 0.0 -8 -Lattice="5.09 0.0 0.0 0.0 5.09 0.0 0.0 0.0 5.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.400158 stress="720.69849 0.0 0.0 0.0 720.69849 -0.0 0.0 -0.0 720.69849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.545 0.0 2.545 0.0 -0.0 0.0 -In 0.0 2.545 2.545 -0.0 0.0 0.0 -In 2.545 2.545 0.0 -0.0 -0.0 -0.0 -P 1.2725 1.2725 3.8175 -0.0 0.0 -0.0 -P 3.8175 1.2725 1.2725 -0.0 0.0 -0.0 -P 1.2725 3.8175 1.2725 -0.0 0.0 -0.0 -P 3.8175 3.8175 3.8175 0.0 0.0 -0.0 -8 -Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.74572124 stress="700.33258 0.0 0.0 0.0 700.33258 -0.0 0.0 -0.0 700.33258" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.55 0.0 2.55 0.0 0.0 0.0 -In 0.0 2.55 2.55 -0.0 0.0 0.0 -In 2.55 2.55 0.0 0.0 -0.0 0.0 -P 1.275 1.275 3.825 -0.0 -0.0 -0.0 -P 3.825 1.275 1.275 -0.0 -0.0 -0.0 -P 1.275 3.825 1.275 -0.0 -0.0 -0.0 -P 3.825 3.825 3.825 -0.0 -0.0 -0.0 -8 -Lattice="5.11 0.0 0.0 0.0 5.11 0.0 0.0 0.0 5.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.0832711 stress="681.91445 0.0 0.0 0.0 681.91445 0.0 0.0 0.0 681.91445" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.555 0.0 2.555 -0.0 -0.0 -0.0 -In 0.0 2.555 2.555 0.0 -0.0 -0.0 -In 2.555 2.555 0.0 0.0 -0.0 0.0 -P 1.2775 1.2775 3.8325 -0.0 0.0 -0.0 -P 3.8325 1.2775 1.2775 -0.0 0.0 -0.0 -P 1.2775 3.8325 1.2775 -0.0 0.0 -0.0 -P 3.8325 3.8325 3.8325 -0.0 0.0 -0.0 -8 -Lattice="5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.60415475 stress="249.70515 -0.0 0.0 -0.0 249.70515 -0.0 0.0 -0.0 249.70515" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.55 0.0 2.55 0.0 -0.0 -0.0 -In 0.0 2.55 2.55 -0.0 -0.0 -0.0 -In 2.55 2.55 0.0 -0.0 0.0 0.0 -P 2.55 2.55 2.55 -0.0 0.0 -0.0 -P 2.55 0.0 0.0 0.0 0.0 -0.0 -P 0.0 2.55 0.0 -0.0 0.0 -0.0 -P 0.0 0.0 2.55 -0.0 0.0 -0.0 -8 -Lattice="5.12 0.0 0.0 0.0 5.12 0.0 0.0 0.0 5.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.41294262 stress="663.30798 0.0 0.0 0.0 663.30798 -0.0 0.0 -0.0 663.30798" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56 0.0 2.56 0.0 0.0 0.0 -In 0.0 2.56 2.56 -0.0 -0.0 0.0 -In 2.56 2.56 0.0 0.0 0.0 0.0 -P 1.28 1.28 3.84 -0.0 -0.0 -0.0 -P 3.84 1.28 1.28 -0.0 -0.0 -0.0 -P 1.28 3.84 1.28 -0.0 -0.0 -0.0 -P 3.84 3.84 3.84 -0.0 -0.0 -0.0 -8 -Lattice="5.13 0.0 0.0 0.0 5.13 0.0 0.0 0.0 5.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.73481243 stress="644.55319 0.0 0.0 0.0 644.55319 0.0 0.0 0.0 644.55319" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.565 0.0 2.565 -0.0 0.0 -0.0 -In 0.0 2.565 2.565 -0.0 0.0 -0.0 -In 2.565 2.565 0.0 -0.0 -0.0 -0.0 -P 1.2825 1.2825 3.8475 0.0 0.0 0.0 -P 3.8475 1.2825 1.2825 0.0 0.0 0.0 -P 1.2825 3.8475 1.2825 0.0 0.0 0.0 -P 3.8475 3.8475 3.8475 -0.0 0.0 0.0 -8 -Lattice="5.14 0.0 0.0 0.0 5.14 0.0 0.0 0.0 5.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.04902687 stress="627.4439 0.0 -0.0 0.0 627.4439 0.0 -0.0 0.0 627.4439" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.57 0.0 2.57 -0.0 -0.0 -0.0 -In 0.0 2.57 2.57 -0.0 0.0 -0.0 -In 2.57 2.57 0.0 -0.0 0.0 -0.0 -P 1.285 1.285 3.855 0.0 -0.0 0.0 -P 3.855 1.285 1.285 0.0 -0.0 0.0 -P 1.285 3.855 1.285 0.0 -0.0 0.0 -P 3.855 3.855 3.855 0.0 -0.0 0.0 -8 -Lattice="5.15 0.0 0.0 0.0 5.15 0.0 0.0 0.0 5.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35573414 stress="609.95298 0.0 -0.0 0.0 609.95298 0.0 -0.0 0.0 609.95298" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.575 0.0 2.575 0.0 -0.0 -0.0 -In 0.0 2.575 2.575 0.0 -0.0 -0.0 -In 2.575 2.575 0.0 0.0 -0.0 -0.0 -P 1.2875 1.2875 3.8625 -0.0 0.0 0.0 -P 3.8625 1.2875 1.2875 -0.0 0.0 0.0 -P 1.2875 3.8625 1.2875 -0.0 0.0 0.0 -P 3.8625 3.8625 3.8625 0.0 0.0 0.0 -8 -Lattice="5.16 0.0 0.0 0.0 5.16 0.0 0.0 0.0 5.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.65504269 stress="592.37849 -0.0 -0.0 -0.0 592.37849 -0.0 -0.0 -0.0 592.37849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.58 0.0 2.58 0.0 -0.0 0.0 -In 0.0 2.58 2.58 -0.0 0.0 0.0 -In 2.58 2.58 0.0 0.0 -0.0 0.0 -P 1.29 1.29 3.87 -0.0 0.0 -0.0 -P 3.87 1.29 1.29 -0.0 0.0 -0.0 -P 1.29 3.87 1.29 -0.0 0.0 -0.0 -P 3.87 3.87 3.87 -0.0 0.0 -0.0 -8 -Lattice="5.17 0.0 0.0 0.0 5.17 0.0 0.0 0.0 5.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.94704781 stress="576.14456 -0.0 0.0 -0.0 576.14456 -0.0 0.0 -0.0 576.14456" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.585 0.0 2.585 -0.0 0.0 0.0 -In 0.0 2.585 2.585 0.0 0.0 0.0 -In 2.585 2.585 0.0 -0.0 0.0 0.0 -P 1.2925 1.2925 3.8775 0.0 -0.0 -0.0 -P 3.8775 1.2925 1.2925 -0.0 -0.0 -0.0 -P 1.2925 3.8775 1.2925 0.0 -0.0 -0.0 -P 3.8775 3.8775 3.8775 0.0 -0.0 -0.0 -8 -Lattice="5.18 0.0 0.0 0.0 5.18 0.0 0.0 0.0 5.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23186179 stress="559.75288 0.0 0.0 0.0 559.75288 0.0 0.0 0.0 559.75288" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.59 0.0 2.59 -0.0 0.0 0.0 -In 0.0 2.59 2.59 -0.0 0.0 0.0 -In 2.59 2.59 0.0 0.0 0.0 0.0 -P 1.295 1.295 3.885 -0.0 -0.0 -0.0 -P 3.885 1.295 1.295 -0.0 -0.0 -0.0 -P 1.295 3.885 1.295 -0.0 -0.0 -0.0 -P 3.885 3.885 3.885 -0.0 -0.0 -0.0 -8 -Lattice="5.19 0.0 0.0 0.0 5.19 0.0 0.0 0.0 5.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.50962505 stress="543.87421 0.0 -0.0 0.0 543.87421 0.0 -0.0 0.0 543.87421" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.595 0.0 2.595 -0.0 -0.0 -0.0 -In 0.0 2.595 2.595 -0.0 0.0 0.0 -In 2.595 2.595 0.0 0.0 -0.0 0.0 -P 1.2975 1.2975 3.8925 0.0 0.0 -0.0 -P 3.8925 1.2975 1.2975 0.0 0.0 -0.0 -P 1.2975 3.8925 1.2975 0.0 0.0 -0.0 -P 3.8925 3.8925 3.8925 0.0 0.0 -0.0 -8 -Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.78044211 stress="527.46643 -0.0 -0.0 -0.0 527.46643 -0.0 -0.0 -0.0 527.46643" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.6 0.0 2.6 0.0 0.0 0.0 -In 0.0 2.6 2.6 0.0 0.0 0.0 -In 2.6 2.6 0.0 0.0 0.0 0.0 -P 1.3 1.3 3.9 -0.0 -0.0 -0.0 -P 3.9 1.3 1.3 -0.0 -0.0 -0.0 -P 1.3 3.9 1.3 -0.0 -0.0 -0.0 -P 3.9 3.9 3.9 -0.0 -0.0 -0.0 -8 -Lattice="5.21 0.0 0.0 0.0 5.21 0.0 0.0 0.0 5.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.04448224 stress="512.64732 -0.0 -0.0 -0.0 512.64732 0.0 -0.0 0.0 512.64732" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.605 0.0 2.605 0.0 0.0 0.0 -In 0.0 2.605 2.605 0.0 0.0 0.0 -In 2.605 2.605 0.0 0.0 -0.0 0.0 -P 1.3025 1.3025 3.9075 -0.0 -0.0 -0.0 -P 3.9075 1.3025 1.3025 -0.0 -0.0 -0.0 -P 1.3025 3.9075 1.3025 -0.0 -0.0 -0.0 -P 3.9075 3.9075 3.9075 -0.0 -0.0 -0.0 -8 -Lattice="5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57876366 stress="147.72612 -0.0 -0.0 -0.0 147.72612 0.0 -0.0 0.0 147.72612" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6 0.0 2.6 -0.0 -0.0 0.0 -In 0.0 2.6 2.6 -0.0 -0.0 -0.0 -In 2.6 2.6 0.0 -0.0 0.0 0.0 -P 2.6 2.6 2.6 0.0 -0.0 -0.0 -P 2.6 0.0 0.0 0.0 0.0 -0.0 -P 0.0 2.6 0.0 0.0 0.0 -0.0 -P 0.0 0.0 2.6 0.0 -0.0 -0.0 -8 -Lattice="5.22 0.0 0.0 0.0 5.22 0.0 0.0 0.0 5.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.30180778 stress="497.58062 -0.0 0.0 -0.0 497.58062 0.0 0.0 0.0 497.58062" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.61 0.0 2.61 0.0 -0.0 -0.0 -In 0.0 2.61 2.61 0.0 0.0 0.0 -In 2.61 2.61 0.0 0.0 0.0 -0.0 -P 1.305 1.305 3.915 -0.0 0.0 -0.0 -P 3.915 1.305 1.305 -0.0 0.0 -0.0 -P 1.305 3.915 1.305 -0.0 0.0 -0.0 -P 3.915 3.915 3.915 -0.0 -0.0 0.0 -8 -Lattice="5.23 0.0 0.0 0.0 5.23 0.0 0.0 0.0 5.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.55240718 stress="482.97363 -0.0 -0.0 -0.0 482.97363 -0.0 -0.0 -0.0 482.97363" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.615 0.0 2.615 0.0 0.0 -0.0 -In 0.0 2.615 2.615 -0.0 -0.0 0.0 -In 2.615 2.615 0.0 -0.0 -0.0 -0.0 -P 1.3075 1.3075 3.9225 0.0 -0.0 -0.0 -P 3.9225 1.3075 1.3075 0.0 -0.0 0.0 -P 1.3075 3.9225 1.3075 0.0 -0.0 0.0 -P 3.9225 3.9225 3.9225 -0.0 -0.0 -0.0 -8 -Lattice="5.24 0.0 0.0 0.0 5.24 0.0 0.0 0.0 5.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.79646907 stress="468.09455 -0.0 -0.0 -0.0 468.09455 0.0 -0.0 0.0 468.09455" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.62 0.0 2.62 0.0 -0.0 -0.0 -In 0.0 2.62 2.62 0.0 0.0 -0.0 -In 2.62 2.62 0.0 -0.0 0.0 -0.0 -P 1.31 1.31 3.93 0.0 -0.0 0.0 -P 3.93 1.31 1.31 0.0 -0.0 0.0 -P 1.31 3.93 1.31 0.0 -0.0 0.0 -P 3.93 3.93 3.93 0.0 -0.0 0.0 -8 -Lattice="5.25 0.0 0.0 0.0 5.25 0.0 0.0 0.0 5.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.0341342 stress="453.81469 0.0 0.0 0.0 453.81469 -0.0 0.0 -0.0 453.81469" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.625 0.0 2.625 -0.0 -0.0 -0.0 -In 0.0 2.625 2.625 0.0 0.0 -0.0 -In 2.625 2.625 0.0 -0.0 0.0 0.0 -P 1.3125 1.3125 3.9375 0.0 0.0 0.0 -P 3.9375 1.3125 1.3125 0.0 0.0 0.0 -P 1.3125 3.9375 1.3125 0.0 0.0 0.0 -P 3.9375 3.9375 3.9375 0.0 0.0 0.0 -8 -Lattice="5.26 0.0 0.0 0.0 5.26 0.0 0.0 0.0 5.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.26546078 stress="440.0758 0.0 -0.0 0.0 440.0758 0.0 -0.0 0.0 440.0758" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.63 0.0 2.63 0.0 0.0 0.0 -In 0.0 2.63 2.63 -0.0 0.0 0.0 -In 2.63 2.63 0.0 -0.0 0.0 0.0 -P 1.315 1.315 3.945 0.0 -0.0 -0.0 -P 3.945 1.315 1.315 0.0 -0.0 -0.0 -P 1.315 3.945 1.315 0.0 -0.0 -0.0 -P 3.945 3.945 3.945 0.0 -0.0 -0.0 -8 -Lattice="5.27 0.0 0.0 0.0 5.27 0.0 0.0 0.0 5.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.4905808 stress="426.75613 -0.0 -0.0 -0.0 426.75613 -0.0 -0.0 -0.0 426.75613" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.635 0.0 2.635 0.0 -0.0 0.0 -In 0.0 2.635 2.635 -0.0 -0.0 -0.0 -In 2.635 2.635 0.0 -0.0 0.0 0.0 -P 1.3175 1.3175 3.9525 -0.0 0.0 -0.0 -P 3.9525 1.3175 1.3175 -0.0 0.0 -0.0 -P 1.3175 3.9525 1.3175 -0.0 0.0 -0.0 -P 3.9525 3.9525 3.9525 -0.0 0.0 -0.0 -8 -Lattice="5.28 0.0 0.0 0.0 5.28 0.0 0.0 0.0 5.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.70959217 stress="413.03441 0.0 0.0 0.0 413.03441 -0.0 0.0 -0.0 413.03441" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.64 0.0 2.64 -0.0 -0.0 0.0 -In 0.0 2.64 2.64 0.0 0.0 0.0 -In 2.64 2.64 0.0 -0.0 0.0 0.0 -P 1.32 1.32 3.96 0.0 -0.0 -0.0 -P 3.96 1.32 1.32 0.0 -0.0 -0.0 -P 1.32 3.96 1.32 -0.0 -0.0 -0.0 -P 3.96 3.96 3.96 0.0 -0.0 -0.0 -8 -Lattice="5.29 0.0 0.0 0.0 5.29 0.0 0.0 0.0 5.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.92253789 stress="400.12209 0.0 -0.0 0.0 400.12209 0.0 -0.0 0.0 400.12209" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.645 0.0 2.645 0.0 0.0 0.0 -In 0.0 2.645 2.645 0.0 -0.0 -0.0 -In 2.645 2.645 0.0 -0.0 -0.0 -0.0 -P 1.3225 1.3225 3.9675 0.0 -0.0 0.0 -P 3.9675 1.3225 1.3225 -0.0 -0.0 -0.0 -P 1.3225 3.9675 1.3225 -0.0 0.0 -0.0 -P 3.9675 3.9675 3.9675 -0.0 0.0 -0.0 -8 -Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.12960189 stress="387.65632 -0.0 -0.0 -0.0 387.65632 -0.0 -0.0 -0.0 387.65632" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65 0.0 2.65 0.0 0.0 0.0 -In 0.0 2.65 2.65 -0.0 -0.0 0.0 -In 2.65 2.65 0.0 -0.0 0.0 -0.0 -P 1.325 1.325 3.975 0.0 -0.0 0.0 -P 3.975 1.325 1.325 0.0 -0.0 -0.0 -P 1.325 3.975 1.325 0.0 -0.0 -0.0 -P 3.975 3.975 3.975 -0.0 -0.0 -0.0 -8 -Lattice="5.31 0.0 0.0 0.0 5.31 0.0 0.0 0.0 5.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.3308093 stress="376.27404 -0.0 -0.0 -0.0 376.27404 0.0 -0.0 0.0 376.27404" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.655 0.0 2.655 0.0 -0.0 -0.0 -In 0.0 2.655 2.655 0.0 -0.0 0.0 -In 2.655 2.655 0.0 0.0 -0.0 0.0 -P 1.3275 1.3275 3.9825 -0.0 0.0 -0.0 -P 3.9825 1.3275 1.3275 -0.0 0.0 -0.0 -P 1.3275 3.9825 1.3275 -0.0 0.0 -0.0 -P 3.9825 3.9825 3.9825 -0.0 0.0 -0.0 -8 -Lattice="5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.12608044 stress="68.64294 0.0 0.0 0.0 68.64294 -0.0 0.0 -0.0 68.64294" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65 0.0 2.65 -0.0 0.0 0.0 -In 0.0 2.65 2.65 -0.0 0.0 -0.0 -In 2.65 2.65 0.0 0.0 0.0 0.0 -P 2.65 2.65 2.65 0.0 -0.0 0.0 -P 2.65 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.65 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.65 0.0 -0.0 0.0 -8 -Lattice="5.32 0.0 0.0 0.0 5.32 0.0 0.0 0.0 5.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.52629014 stress="362.68403 -0.0 -0.0 -0.0 362.68403 0.0 -0.0 0.0 362.68403" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.66 0.0 2.66 0.0 0.0 0.0 -In 0.0 2.66 2.66 -0.0 0.0 0.0 -In 2.66 2.66 0.0 0.0 -0.0 -0.0 -P 1.33 1.33 3.99 -0.0 0.0 -0.0 -P 3.99 1.33 1.33 -0.0 -0.0 0.0 -P 1.33 3.99 1.33 -0.0 0.0 -0.0 -P 3.99 3.99 3.99 0.0 0.0 0.0 -8 -Lattice="5.33 0.0 0.0 0.0 5.33 0.0 0.0 0.0 5.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71610965 stress="350.82292 0.0 -0.0 0.0 350.82292 0.0 -0.0 0.0 350.82292" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.665 0.0 2.665 0.0 -0.0 0.0 -In 0.0 2.665 2.665 0.0 -0.0 -0.0 -In 2.665 2.665 0.0 -0.0 0.0 0.0 -P 1.3325 1.3325 3.9975 -0.0 -0.0 -0.0 -P 3.9975 1.3325 1.3325 -0.0 0.0 -0.0 -P 1.3325 3.9975 1.3325 -0.0 0.0 -0.0 -P 3.9975 3.9975 3.9975 -0.0 0.0 -0.0 -8 -Lattice="5.34 0.0 0.0 0.0 5.34 0.0 0.0 0.0 5.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.90038699 stress="339.50314 -0.0 -0.0 -0.0 339.50314 0.0 -0.0 0.0 339.50314" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.67 0.0 2.67 -0.0 -0.0 0.0 -In 0.0 2.67 2.67 -0.0 0.0 -0.0 -In 2.67 2.67 0.0 -0.0 0.0 0.0 -P 1.335 1.335 4.005 0.0 -0.0 -0.0 -P 4.005 1.335 1.335 0.0 -0.0 -0.0 -P 1.335 4.005 1.335 0.0 -0.0 -0.0 -P 4.005 4.005 4.005 0.0 -0.0 -0.0 -8 -Lattice="5.35 0.0 0.0 0.0 5.35 0.0 0.0 0.0 5.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.07920914 stress="328.14504 0.0 0.0 0.0 328.14504 -0.0 0.0 -0.0 328.14504" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.675 0.0 2.675 0.0 -0.0 0.0 -In 0.0 2.675 2.675 0.0 -0.0 0.0 -In 2.675 2.675 0.0 0.0 0.0 -0.0 -P 1.3375 1.3375 4.0125 -0.0 -0.0 -0.0 -P 4.0125 1.3375 1.3375 0.0 -0.0 -0.0 -P 1.3375 4.0125 1.3375 -0.0 -0.0 -0.0 -P 4.0125 4.0125 4.0125 -0.0 0.0 0.0 -8 -Lattice="5.36 0.0 0.0 0.0 5.36 0.0 0.0 0.0 5.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.25266839 stress="316.72112 0.0 -0.0 0.0 316.72112 0.0 -0.0 0.0 316.72112" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.68 0.0 2.68 -0.0 0.0 -0.0 -In 0.0 2.68 2.68 0.0 0.0 -0.0 -In 2.68 2.68 0.0 -0.0 -0.0 -0.0 -P 1.34 1.34 4.02 0.0 0.0 0.0 -P 4.02 1.34 1.34 0.0 0.0 0.0 -P 1.34 4.02 1.34 0.0 0.0 0.0 -P 4.02 4.02 4.02 -0.0 0.0 0.0 -8 -Lattice="5.37 0.0 0.0 0.0 5.37 0.0 0.0 0.0 5.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.42083938 stress="306.20171 -0.0 -0.0 -0.0 306.20171 -0.0 -0.0 -0.0 306.20171" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.685 0.0 2.685 0.0 -0.0 0.0 -In 0.0 2.685 2.685 -0.0 0.0 0.0 -In 2.685 2.685 0.0 -0.0 0.0 0.0 -P 1.3425 1.3425 4.0275 -0.0 -0.0 -0.0 -P 4.0275 1.3425 1.3425 0.0 0.0 -0.0 -P 1.3425 4.0275 1.3425 -0.0 -0.0 -0.0 -P 4.0275 4.0275 4.0275 0.0 0.0 -0.0 -8 -Lattice="5.38 0.0 0.0 0.0 5.38 0.0 0.0 0.0 5.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.58377308 stress="295.55637 0.0 -0.0 0.0 295.55637 0.0 -0.0 0.0 295.55637" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.69 0.0 2.69 -0.0 0.0 -0.0 -In 0.0 2.69 2.69 0.0 0.0 -0.0 -In 2.69 2.69 0.0 0.0 -0.0 0.0 -P 1.345 1.345 4.035 -0.0 -0.0 -0.0 -P 4.035 1.345 1.345 -0.0 -0.0 -0.0 -P 1.345 4.035 1.345 -0.0 0.0 -0.0 -P 4.035 4.035 4.035 0.0 0.0 -0.0 -8 -Lattice="5.39 0.0 0.0 0.0 5.39 0.0 0.0 0.0 5.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.74165769 stress="285.13743 0.0 0.0 0.0 285.13743 0.0 0.0 0.0 285.13743" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.695 0.0 2.695 -0.0 -0.0 -0.0 -In 0.0 2.695 2.695 0.0 0.0 -0.0 -In 2.695 2.695 0.0 -0.0 0.0 0.0 -P 1.3475 1.3475 4.0425 0.0 -0.0 0.0 -P 4.0425 1.3475 1.3475 0.0 -0.0 -0.0 -P 1.3475 4.0425 1.3475 0.0 0.0 -0.0 -P 4.0425 4.0425 4.0425 0.0 -0.0 0.0 -8 -Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.89454795 stress="274.67167 -0.0 0.0 -0.0 274.67167 -0.0 0.0 -0.0 274.67167" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.7 0.0 2.7 0.0 -0.0 0.0 -In 0.0 2.7 2.7 0.0 0.0 0.0 -In 2.7 2.7 0.0 -0.0 -0.0 -0.0 -P 1.35 1.35 4.05 -0.0 0.0 -0.0 -P 4.05 1.35 1.35 -0.0 0.0 -0.0 -P 1.35 4.05 1.35 -0.0 -0.0 -0.0 -P 4.05 4.05 4.05 -0.0 -0.0 -0.0 -8 -Lattice="5.41 0.0 0.0 0.0 5.41 0.0 0.0 0.0 5.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04247856 stress="265.10588 -0.0 0.0 -0.0 265.10588 -0.0 0.0 -0.0 265.10588" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.705 0.0 2.705 -0.0 0.0 -0.0 -In 0.0 2.705 2.705 -0.0 -0.0 -0.0 -In 2.705 2.705 0.0 0.0 -0.0 -0.0 -P 1.3525 1.3525 4.0575 -0.0 0.0 0.0 -P 4.0575 1.3525 1.3525 -0.0 0.0 0.0 -P 1.3525 4.0575 1.3525 0.0 0.0 0.0 -P 4.0575 4.0575 4.0575 -0.0 0.0 0.0 -8 -Lattice="5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32262953 stress="8.26695 0.0 0.0 0.0 8.26695 -0.0 0.0 -0.0 8.26695" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.7 0.0 2.7 0.0 0.0 -0.0 -In 0.0 2.7 2.7 0.0 -0.0 -0.0 -In 2.7 2.7 0.0 0.0 -0.0 0.0 -P 2.7 2.7 2.7 0.0 -0.0 0.0 -P 2.7 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 2.7 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.7 0.0 -0.0 0.0 -8 -Lattice="5.42 0.0 0.0 0.0 5.42 0.0 0.0 0.0 5.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.18557035 stress="255.37037 0.0 0.0 0.0 255.37037 -0.0 0.0 -0.0 255.37037" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.71 0.0 2.71 0.0 0.0 0.0 -In 0.0 2.71 2.71 -0.0 -0.0 -0.0 -In 2.71 2.71 0.0 -0.0 -0.0 0.0 -P 1.355 1.355 4.065 -0.0 0.0 0.0 -P 4.065 1.355 1.355 -0.0 0.0 -0.0 -P 1.355 4.065 1.355 -0.0 0.0 0.0 -P 4.065 4.065 4.065 0.0 0.0 0.0 -8 -Lattice="5.43 0.0 0.0 0.0 5.43 0.0 0.0 0.0 5.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.32389911 stress="245.89246 0.0 -0.0 0.0 245.89246 -0.0 -0.0 -0.0 245.89246" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.715 0.0 2.715 0.0 0.0 -0.0 -In 0.0 2.715 2.715 0.0 0.0 0.0 -In 2.715 2.715 0.0 -0.0 0.0 0.0 -P 1.3575 1.3575 4.0725 -0.0 -0.0 -0.0 -P 4.0725 1.3575 1.3575 -0.0 -0.0 -0.0 -P 1.3575 4.0725 1.3575 -0.0 -0.0 -0.0 -P 4.0725 4.0725 4.0725 -0.0 -0.0 -0.0 -8 -Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.45752485 stress="236.59249 -0.0 -0.0 -0.0 236.59249 0.0 -0.0 0.0 236.59249" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.72 0.0 2.72 -0.0 0.0 -0.0 -In 0.0 2.72 2.72 0.0 -0.0 0.0 -In 2.72 2.72 0.0 0.0 0.0 0.0 -P 1.36 1.36 4.08 -0.0 -0.0 0.0 -P 4.08 1.36 1.36 0.0 -0.0 -0.0 -P 1.36 4.08 1.36 0.0 -0.0 0.0 -P 4.08 4.08 4.08 0.0 -0.0 0.0 -8 -Lattice="5.45 0.0 0.0 0.0 5.45 0.0 0.0 0.0 5.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.58655803 stress="227.59075 0.0 -0.0 0.0 227.59075 0.0 -0.0 0.0 227.59075" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.725 0.0 2.725 -0.0 0.0 0.0 -In 0.0 2.725 2.725 -0.0 -0.0 0.0 -In 2.725 2.725 0.0 0.0 -0.0 0.0 -P 1.3625 1.3625 4.0875 -0.0 0.0 -0.0 -P 4.0875 1.3625 1.3625 -0.0 0.0 -0.0 -P 1.3625 4.0875 1.3625 -0.0 -0.0 -0.0 -P 4.0875 4.0875 4.0875 -0.0 0.0 -0.0 -8 -Lattice="5.46 0.0 0.0 0.0 5.46 0.0 0.0 0.0 5.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71102998 stress="218.68891 -0.0 -0.0 -0.0 218.68891 0.0 -0.0 0.0 218.68891" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.73 0.0 2.73 0.0 -0.0 0.0 -In 0.0 2.73 2.73 0.0 -0.0 0.0 -In 2.73 2.73 0.0 0.0 0.0 0.0 -P 1.365 1.365 4.095 -0.0 0.0 -0.0 -P 4.095 1.365 1.365 -0.0 0.0 -0.0 -P 1.365 4.095 1.365 -0.0 -0.0 -0.0 -P 4.095 4.095 4.095 -0.0 -0.0 -0.0 -8 -Lattice="5.47 0.0 0.0 0.0 5.47 0.0 0.0 0.0 5.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.83107858 stress="210.06356 0.0 -0.0 0.0 210.06356 0.0 -0.0 0.0 210.06356" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.735 0.0 2.735 -0.0 -0.0 0.0 -In 0.0 2.735 2.735 -0.0 0.0 -0.0 -In 2.735 2.735 0.0 -0.0 -0.0 -0.0 -P 1.3675 1.3675 4.1025 0.0 -0.0 -0.0 -P 4.1025 1.3675 1.3675 0.0 -0.0 -0.0 -P 1.3675 4.1025 1.3675 0.0 0.0 0.0 -P 4.1025 4.1025 4.1025 0.0 -0.0 0.0 -8 -Lattice="5.48 0.0 0.0 0.0 5.48 0.0 0.0 0.0 5.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.94671248 stress="201.5188 -0.0 0.0 -0.0 201.5188 0.0 0.0 0.0 201.5188" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.74 0.0 2.74 -0.0 -0.0 0.0 -In 0.0 2.74 2.74 0.0 -0.0 0.0 -In 2.74 2.74 0.0 0.0 0.0 0.0 -P 1.37 1.37 4.11 -0.0 0.0 -0.0 -P 4.11 1.37 1.37 -0.0 0.0 -0.0 -P 1.37 4.11 1.37 -0.0 0.0 -0.0 -P 4.11 4.11 4.11 -0.0 0.0 -0.0 -8 -Lattice="5.49 0.0 0.0 0.0 5.49 0.0 0.0 0.0 5.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05803876 stress="193.095 0.0 0.0 0.0 193.095 0.0 0.0 0.0 193.095" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.745 0.0 2.745 0.0 -0.0 -0.0 -In 0.0 2.745 2.745 0.0 -0.0 -0.0 -In 2.745 2.745 0.0 -0.0 0.0 0.0 -P 1.3725 1.3725 4.1175 -0.0 0.0 0.0 -P 4.1175 1.3725 1.3725 0.0 -0.0 0.0 -P 1.3725 4.1175 1.3725 0.0 0.0 0.0 -P 4.1175 4.1175 4.1175 0.0 -0.0 0.0 -8 -Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16514204 stress="185.02786 0.0 -0.0 0.0 185.02786 0.0 -0.0 0.0 185.02786" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.75 0.0 2.75 0.0 0.0 -0.0 -In 0.0 2.75 2.75 -0.0 0.0 -0.0 -In 2.75 2.75 0.0 -0.0 -0.0 -0.0 -P 1.375 1.375 4.125 -0.0 0.0 0.0 -P 4.125 1.375 1.375 0.0 0.0 0.0 -P 1.375 4.125 1.375 0.0 -0.0 0.0 -P 4.125 4.125 4.125 0.0 -0.0 0.0 -8 -Lattice="5.51 0.0 0.0 0.0 5.51 0.0 0.0 0.0 5.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26803657 stress="177.05994 -0.0 0.0 -0.0 177.05994 0.0 0.0 0.0 177.05994" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.755 0.0 2.755 0.0 -0.0 0.0 -In 0.0 2.755 2.755 0.0 0.0 0.0 -In 2.755 2.755 0.0 -0.0 0.0 0.0 -P 1.3775 1.3775 4.1325 -0.0 0.0 -0.0 -P 4.1325 1.3775 1.3775 -0.0 -0.0 -0.0 -P 1.3775 4.1325 1.3775 -0.0 0.0 -0.0 -P 4.1325 4.1325 4.1325 -0.0 0.0 -0.0 -8 -Lattice="5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.23643929 stress="-36.86974 -0.0 0.0 -0.0 -36.86974 -0.0 0.0 -0.0 -36.86974" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.75 0.0 2.75 -0.0 0.0 -0.0 -In 0.0 2.75 2.75 0.0 0.0 -0.0 -In 2.75 2.75 0.0 -0.0 0.0 0.0 -P 2.75 2.75 2.75 -0.0 -0.0 0.0 -P 2.75 0.0 0.0 -0.0 0.0 0.0 -P 0.0 2.75 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.75 0.0 0.0 0.0 -8 -Lattice="5.52 0.0 0.0 0.0 5.52 0.0 0.0 0.0 5.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.36679872 stress="169.25728 0.0 0.0 0.0 169.25728 0.0 0.0 0.0 169.25728" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.76 0.0 2.76 0.0 -0.0 -0.0 -In 0.0 2.76 2.76 0.0 0.0 0.0 -In 2.76 2.76 0.0 -0.0 0.0 -0.0 -P 1.38 1.38 4.14 -0.0 -0.0 0.0 -P 4.14 1.38 1.38 -0.0 -0.0 0.0 -P 1.38 4.14 1.38 0.0 -0.0 0.0 -P 4.14 4.14 4.14 0.0 -0.0 -0.0 -8 -Lattice="5.53 0.0 0.0 0.0 5.53 0.0 0.0 0.0 5.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.46157771 stress="161.65182 0.0 -0.0 0.0 161.65182 -0.0 -0.0 -0.0 161.65182" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.765 0.0 2.765 0.0 -0.0 -0.0 -In 0.0 2.765 2.765 0.0 -0.0 0.0 -In 2.765 2.765 0.0 0.0 -0.0 0.0 -P 1.3825 1.3825 4.1475 -0.0 0.0 -0.0 -P 4.1475 1.3825 1.3825 -0.0 0.0 -0.0 -P 1.3825 4.1475 1.3825 -0.0 0.0 -0.0 -P 4.1475 4.1475 4.1475 -0.0 0.0 -0.0 -8 -Lattice="5.54 0.0 0.0 0.0 5.54 0.0 0.0 0.0 5.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.55237754 stress="154.29923 0.0 0.0 0.0 154.29923 0.0 0.0 0.0 154.29923" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.77 0.0 2.77 -0.0 0.0 0.0 -In 0.0 2.77 2.77 -0.0 0.0 -0.0 -In 2.77 2.77 0.0 0.0 -0.0 -0.0 -P 1.385 1.385 4.155 0.0 -0.0 0.0 -P 4.155 1.385 1.385 0.0 -0.0 0.0 -P 1.385 4.155 1.385 0.0 -0.0 0.0 -P 4.155 4.155 4.155 0.0 -0.0 0.0 -8 -Lattice="5.55 0.0 0.0 0.0 5.55 0.0 0.0 0.0 5.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6392704 stress="147.00085 0.0 0.0 0.0 147.00085 -0.0 0.0 -0.0 147.00085" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.775 0.0 2.775 0.0 0.0 0.0 -In 0.0 2.775 2.775 -0.0 0.0 -0.0 -In 2.775 2.775 0.0 -0.0 -0.0 -0.0 -P 1.3875 1.3875 4.1625 -0.0 0.0 0.0 -P 4.1625 1.3875 1.3875 0.0 0.0 0.0 -P 1.3875 4.1625 1.3875 0.0 0.0 0.0 -P 4.1625 4.1625 4.1625 -0.0 0.0 0.0 -8 -Lattice="5.56 0.0 0.0 0.0 5.56 0.0 0.0 0.0 5.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.72232209 stress="139.73106 0.0 0.0 0.0 139.73106 -0.0 0.0 -0.0 139.73106" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.78 0.0 2.78 0.0 -0.0 0.0 -In 0.0 2.78 2.78 0.0 -0.0 0.0 -In 2.78 2.78 0.0 0.0 0.0 0.0 -P 1.39 1.39 4.17 -0.0 -0.0 -0.0 -P 4.17 1.39 1.39 -0.0 -0.0 -0.0 -P 1.39 4.17 1.39 -0.0 0.0 -0.0 -P 4.17 4.17 4.17 -0.0 0.0 -0.0 -8 -Lattice="5.57 0.0 0.0 0.0 5.57 0.0 0.0 0.0 5.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80157766 stress="132.82534 0.0 0.0 0.0 132.82534 -0.0 0.0 -0.0 132.82534" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.785 0.0 2.785 0.0 0.0 0.0 -In 0.0 2.785 2.785 -0.0 0.0 0.0 -In 2.785 2.785 0.0 -0.0 0.0 -0.0 -P 1.3925 1.3925 4.1775 0.0 -0.0 -0.0 -P 4.1775 1.3925 1.3925 0.0 -0.0 -0.0 -P 1.3925 4.1775 1.3925 0.0 -0.0 -0.0 -P 4.1775 4.1775 4.1775 0.0 -0.0 -0.0 -8 -Lattice="5.58 0.0 0.0 0.0 5.58 0.0 0.0 0.0 5.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87745843 stress="126.23283 -0.0 -0.0 -0.0 126.23283 -0.0 -0.0 -0.0 126.23283" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.79 0.0 2.79 0.0 -0.0 -0.0 -In 0.0 2.79 2.79 -0.0 0.0 -0.0 -In 2.79 2.79 0.0 -0.0 -0.0 0.0 -P 1.395 1.395 4.185 0.0 0.0 -0.0 -P 4.185 1.395 1.395 0.0 0.0 0.0 -P 1.395 4.185 1.395 0.0 0.0 0.0 -P 4.185 4.185 4.185 0.0 0.0 0.0 -8 -Lattice="5.59 0.0 0.0 0.0 5.59 0.0 0.0 0.0 5.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94934999 stress="119.50003 -0.0 -0.0 -0.0 119.50003 -0.0 -0.0 -0.0 119.50003" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.795 0.0 2.795 0.0 -0.0 -0.0 -In 0.0 2.795 2.795 -0.0 0.0 -0.0 -In 2.795 2.795 0.0 0.0 -0.0 -0.0 -P 1.3975 1.3975 4.1925 -0.0 0.0 0.0 -P 4.1925 1.3975 1.3975 0.0 0.0 0.0 -P 1.3975 4.1925 1.3975 -0.0 0.0 0.0 -P 4.1925 4.1925 4.1925 -0.0 0.0 0.0 -8 -Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01765923 stress="112.95419 0.0 -0.0 0.0 112.95419 0.0 -0.0 0.0 112.95419" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.8 0.0 2.8 0.0 0.0 -0.0 -In 0.0 2.8 2.8 -0.0 -0.0 0.0 -In 2.8 2.8 0.0 0.0 -0.0 -0.0 -P 1.4 1.4 4.2 -0.0 0.0 0.0 -P 4.2 1.4 1.4 -0.0 0.0 0.0 -P 1.4 4.2 1.4 -0.0 0.0 0.0 -P 4.2 4.2 4.2 -0.0 0.0 0.0 -8 -Lattice="5.61 0.0 0.0 0.0 5.61 0.0 0.0 0.0 5.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08244214 stress="106.68362 -0.0 0.0 -0.0 106.68362 -0.0 0.0 -0.0 106.68362" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.805 0.0 2.805 0.0 -0.0 0.0 -In 0.0 2.805 2.805 0.0 -0.0 0.0 -In 2.805 2.805 0.0 0.0 -0.0 -0.0 -P 1.4025 1.4025 4.2075 -0.0 0.0 0.0 -P 4.2075 1.4025 1.4025 -0.0 0.0 -0.0 -P 1.4025 4.2075 1.4025 0.0 0.0 -0.0 -P 4.2075 4.2075 4.2075 -0.0 0.0 -0.0 -8 -Lattice="5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92303918 stress="-70.28373 0.0 0.0 0.0 -70.28373 0.0 0.0 0.0 -70.28373" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.8 0.0 2.8 -0.0 0.0 0.0 -In 0.0 2.8 2.8 -0.0 0.0 -0.0 -In 2.8 2.8 0.0 0.0 -0.0 0.0 -P 2.8 2.8 2.8 -0.0 -0.0 -0.0 -P 2.8 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.8 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.8 0.0 -0.0 -0.0 -8 -Lattice="5.62 0.0 0.0 0.0 5.62 0.0 0.0 0.0 5.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14373382 stress="100.45733 -0.0 -0.0 -0.0 100.45733 0.0 -0.0 0.0 100.45733" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.81 0.0 2.81 0.0 -0.0 0.0 -In 0.0 2.81 2.81 0.0 0.0 0.0 -In 2.81 2.81 0.0 0.0 0.0 0.0 -P 1.405 1.405 4.215 -0.0 0.0 -0.0 -P 4.215 1.405 1.405 -0.0 -0.0 -0.0 -P 1.405 4.215 1.405 -0.0 -0.0 -0.0 -P 4.215 4.215 4.215 -0.0 -0.0 -0.0 -8 -Lattice="5.63 0.0 0.0 0.0 5.63 0.0 0.0 0.0 5.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20162048 stress="94.37677 0.0 0.0 0.0 94.37677 0.0 0.0 0.0 94.37677" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.815 0.0 2.815 0.0 0.0 0.0 -In 0.0 2.815 2.815 0.0 -0.0 0.0 -In 2.815 2.815 0.0 0.0 -0.0 0.0 -P 1.4075 1.4075 4.2225 -0.0 0.0 -0.0 -P 4.2225 1.4075 1.4075 -0.0 0.0 -0.0 -P 1.4075 4.2225 1.4075 -0.0 0.0 -0.0 -P 4.2225 4.2225 4.2225 -0.0 0.0 -0.0 -8 -Lattice="5.64 0.0 0.0 0.0 5.64 0.0 0.0 0.0 5.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25614712 stress="88.55555 0.0 0.0 0.0 88.55555 0.0 0.0 0.0 88.55555" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.82 0.0 2.82 0.0 0.0 0.0 -In 0.0 2.82 2.82 0.0 -0.0 -0.0 -In 2.82 2.82 0.0 0.0 0.0 -0.0 -P 1.41 1.41 4.23 -0.0 -0.0 -0.0 -P 4.23 1.41 1.41 -0.0 0.0 0.0 -P 1.41 4.23 1.41 -0.0 0.0 0.0 -P 4.23 4.23 4.23 -0.0 0.0 0.0 -8 -Lattice="5.65 0.0 0.0 0.0 5.65 0.0 0.0 0.0 5.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.30736293 stress="82.87502 -0.0 0.0 -0.0 82.87502 -0.0 0.0 -0.0 82.87502" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.825 0.0 2.825 -0.0 0.0 -0.0 -In 0.0 2.825 2.825 -0.0 -0.0 -0.0 -In 2.825 2.825 0.0 -0.0 -0.0 -0.0 -P 1.4125 1.4125 4.2375 0.0 0.0 0.0 -P 4.2375 1.4125 1.4125 0.0 -0.0 0.0 -P 1.4125 4.2375 1.4125 0.0 -0.0 0.0 -P 4.2375 4.2375 4.2375 0.0 0.0 0.0 -8 -Lattice="5.66 0.0 0.0 0.0 5.66 0.0 0.0 0.0 5.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35533434 stress="77.04245 0.0 -0.0 0.0 77.04245 0.0 -0.0 0.0 77.04245" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.83 0.0 2.83 0.0 -0.0 -0.0 -In 0.0 2.83 2.83 0.0 -0.0 0.0 -In 2.83 2.83 0.0 0.0 -0.0 0.0 -P 1.415 1.415 4.245 -0.0 0.0 -0.0 -P 4.245 1.415 1.415 -0.0 0.0 -0.0 -P 1.415 4.245 1.415 -0.0 0.0 -0.0 -P 4.245 4.245 4.245 -0.0 0.0 -0.0 -8 -Lattice="5.67 0.0 0.0 0.0 5.67 0.0 0.0 0.0 5.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40014053 stress="71.6131 -0.0 -0.0 -0.0 71.6131 -0.0 -0.0 -0.0 71.6131" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.835 0.0 2.835 0.0 -0.0 0.0 -In 0.0 2.835 2.835 0.0 -0.0 0.0 -In 2.835 2.835 0.0 0.0 0.0 0.0 -P 1.4175 1.4175 4.2525 -0.0 0.0 -0.0 -P 4.2525 1.4175 1.4175 -0.0 0.0 -0.0 -P 1.4175 4.2525 1.4175 -0.0 0.0 -0.0 -P 4.2525 4.2525 4.2525 -0.0 0.0 -0.0 -8 -Lattice="5.68 0.0 0.0 0.0 5.68 0.0 0.0 0.0 5.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44178079 stress="66.00333 0.0 -0.0 0.0 66.00333 0.0 -0.0 0.0 66.00333" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84 0.0 2.84 0.0 -0.0 0.0 -In 0.0 2.84 2.84 0.0 -0.0 0.0 -In 2.84 2.84 0.0 0.0 0.0 0.0 -P 1.42 1.42 4.26 -0.0 0.0 -0.0 -P 4.26 1.42 1.42 -0.0 0.0 -0.0 -P 1.42 4.26 1.42 -0.0 -0.0 -0.0 -P 4.26 4.26 4.26 -0.0 -0.0 -0.0 -8 -Lattice="5.69 0.0 0.0 0.0 5.69 0.0 0.0 0.0 5.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48039501 stress="60.88085 0.0 -0.0 0.0 60.88085 0.0 -0.0 0.0 60.88085" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.845 0.0 2.845 -0.0 0.0 -0.0 -In 0.0 2.845 2.845 -0.0 0.0 -0.0 -In 2.845 2.845 0.0 -0.0 -0.0 -0.0 -P 1.4225 1.4225 4.2675 0.0 -0.0 0.0 -P 4.2675 1.4225 1.4225 0.0 -0.0 0.0 -P 1.4225 4.2675 1.4225 0.0 0.0 0.0 -P 4.2675 4.2675 4.2675 0.0 -0.0 -0.0 -8 -Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51595497 stress="55.54278 0.0 0.0 0.0 55.54278 -0.0 0.0 -0.0 55.54278" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.85 0.0 2.85 -0.0 -0.0 -0.0 -In 0.0 2.85 2.85 -0.0 -0.0 -0.0 -In 2.85 2.85 0.0 -0.0 0.0 -0.0 -P 1.425 1.425 4.275 0.0 -0.0 0.0 -P 4.275 1.425 1.425 0.0 -0.0 0.0 -P 1.425 4.275 1.425 0.0 -0.0 0.0 -P 4.275 4.275 4.275 0.0 0.0 0.0 -8 -Lattice="5.71 0.0 0.0 0.0 5.71 0.0 0.0 0.0 5.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54855587 stress="50.76694 0.0 0.0 0.0 50.76694 0.0 0.0 0.0 50.76694" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.855 0.0 2.855 0.0 0.0 0.0 -In 0.0 2.855 2.855 0.0 0.0 -0.0 -In 2.855 2.855 0.0 -0.0 -0.0 0.0 -P 1.4275 1.4275 4.2825 -0.0 -0.0 -0.0 -P 4.2825 1.4275 1.4275 0.0 -0.0 0.0 -P 1.4275 4.2825 1.4275 0.0 -0.0 0.0 -P 4.2825 4.2825 4.2825 -0.0 -0.0 -0.0 -8 -Lattice="5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42582461 stress="-95.11024 0.0 0.0 0.0 -95.11024 -0.0 0.0 -0.0 -95.11024" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.85 0.0 2.85 0.0 -0.0 0.0 -In 0.0 2.85 2.85 -0.0 0.0 -0.0 -In 2.85 2.85 0.0 -0.0 -0.0 -0.0 -P 2.85 2.85 2.85 -0.0 0.0 0.0 -P 2.85 0.0 0.0 -0.0 0.0 0.0 -P 0.0 2.85 0.0 -0.0 0.0 0.0 -P 0.0 0.0 2.85 -0.0 0.0 0.0 -8 -Lattice="5.72 0.0 0.0 0.0 5.72 0.0 0.0 0.0 5.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57822204 stress="45.64217 -0.0 -0.0 -0.0 45.64217 0.0 -0.0 0.0 45.64217" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.86 0.0 2.86 0.0 -0.0 0.0 -In 0.0 2.86 2.86 0.0 -0.0 0.0 -In 2.86 2.86 0.0 0.0 0.0 0.0 -P 1.43 1.43 4.29 -0.0 -0.0 -0.0 -P 4.29 1.43 1.43 -0.0 -0.0 -0.0 -P 1.43 4.29 1.43 -0.0 0.0 -0.0 -P 4.29 4.29 4.29 -0.0 -0.0 -0.0 -8 -Lattice="5.73 0.0 0.0 0.0 5.73 0.0 0.0 0.0 5.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60507996 stress="40.95518 -0.0 -0.0 -0.0 40.95518 -0.0 -0.0 -0.0 40.95518" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.865 0.0 2.865 -0.0 0.0 -0.0 -In 0.0 2.865 2.865 -0.0 0.0 0.0 -In 2.865 2.865 0.0 0.0 -0.0 0.0 -P 1.4325 1.4325 4.2975 -0.0 0.0 0.0 -P 4.2975 1.4325 1.4325 0.0 -0.0 0.0 -P 1.4325 4.2975 1.4325 0.0 -0.0 0.0 -P 4.2975 4.2975 4.2975 0.0 0.0 -0.0 -8 -Lattice="5.74 0.0 0.0 0.0 5.74 0.0 0.0 0.0 5.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.62911702 stress="36.25494 0.0 -0.0 0.0 36.25494 -0.0 -0.0 -0.0 36.25494" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.87 0.0 2.87 -0.0 -0.0 0.0 -In 0.0 2.87 2.87 0.0 -0.0 0.0 -In 2.87 2.87 0.0 -0.0 0.0 -0.0 -P 1.435 1.435 4.305 0.0 0.0 0.0 -P 4.305 1.435 1.435 0.0 -0.0 0.0 -P 1.435 4.305 1.435 0.0 0.0 0.0 -P 4.305 4.305 4.305 0.0 -0.0 0.0 -8 -Lattice="5.75 0.0 0.0 0.0 5.75 0.0 0.0 0.0 5.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65037737 stress="31.76616 0.0 -0.0 0.0 31.76616 0.0 -0.0 0.0 31.76616" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.875 0.0 2.875 0.0 0.0 0.0 -In 0.0 2.875 2.875 0.0 -0.0 0.0 -In 2.875 2.875 0.0 -0.0 -0.0 -0.0 -P 1.4375 1.4375 4.3125 -0.0 0.0 -0.0 -P 4.3125 1.4375 1.4375 -0.0 0.0 -0.0 -P 1.4375 4.3125 1.4375 -0.0 0.0 -0.0 -P 4.3125 4.3125 4.3125 -0.0 0.0 -0.0 -8 -Lattice="5.76 0.0 0.0 0.0 5.76 0.0 0.0 0.0 5.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.66895988 stress="27.42813 0.0 0.0 0.0 27.42813 0.0 0.0 0.0 27.42813" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.88 0.0 2.88 0.0 -0.0 -0.0 -In 0.0 2.88 2.88 -0.0 0.0 0.0 -In 2.88 2.88 0.0 -0.0 -0.0 0.0 -P 1.44 1.44 4.32 0.0 0.0 0.0 -P 4.32 1.44 1.44 0.0 0.0 0.0 -P 1.44 4.32 1.44 -0.0 0.0 0.0 -P 4.32 4.32 4.32 0.0 0.0 -0.0 -8 -Lattice="5.77 0.0 0.0 0.0 5.77 0.0 0.0 0.0 5.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68491445 stress="23.17303 0.0 -0.0 0.0 23.17303 -0.0 -0.0 -0.0 23.17303" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.885 0.0 2.885 -0.0 -0.0 -0.0 -In 0.0 2.885 2.885 0.0 -0.0 0.0 -In 2.885 2.885 0.0 -0.0 0.0 -0.0 -P 1.4425 1.4425 4.3275 0.0 0.0 0.0 -P 4.3275 1.4425 1.4425 0.0 0.0 0.0 -P 1.4425 4.3275 1.4425 0.0 0.0 0.0 -P 4.3275 4.3275 4.3275 0.0 0.0 0.0 -8 -Lattice="5.78 0.0 0.0 0.0 5.78 0.0 0.0 0.0 5.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69826028 stress="18.97893 0.0 0.0 0.0 18.97893 0.0 0.0 0.0 18.97893" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.89 0.0 2.89 0.0 -0.0 0.0 -In 0.0 2.89 2.89 -0.0 -0.0 0.0 -In 2.89 2.89 0.0 -0.0 0.0 0.0 -P 1.445 1.445 4.335 0.0 0.0 -0.0 -P 4.335 1.445 1.445 -0.0 -0.0 -0.0 -P 1.445 4.335 1.445 -0.0 0.0 -0.0 -P 4.335 4.335 4.335 -0.0 0.0 -0.0 -8 -Lattice="5.79 0.0 0.0 0.0 5.79 0.0 0.0 0.0 5.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70903762 stress="14.88043 0.0 0.0 0.0 14.88043 0.0 0.0 0.0 14.88043" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.895 0.0 2.895 -0.0 0.0 0.0 -In 0.0 2.895 2.895 0.0 -0.0 0.0 -In 2.895 2.895 0.0 0.0 0.0 -0.0 -P 1.4475 1.4475 4.3425 -0.0 -0.0 -0.0 -P 4.3425 1.4475 1.4475 0.0 -0.0 0.0 -P 1.4475 4.3425 1.4475 -0.0 -0.0 -0.0 -P 4.3425 4.3425 4.3425 -0.0 -0.0 -0.0 -8 -Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71735037 stress="11.02646 0.0 0.0 0.0 11.02646 -0.0 0.0 -0.0 11.02646" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.9 0.0 2.9 0.0 0.0 0.0 -In 0.0 2.9 2.9 0.0 -0.0 0.0 -In 2.9 2.9 0.0 0.0 -0.0 0.0 -P 1.45 1.45 4.35 -0.0 0.0 -0.0 -P 4.35 1.45 1.45 -0.0 0.0 -0.0 -P 1.45 4.35 1.45 -0.0 -0.0 -0.0 -P 4.35 4.35 4.35 -0.0 -0.0 -0.0 -8 -Lattice="5.81 0.0 0.0 0.0 5.81 0.0 0.0 0.0 5.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72316577 stress="6.81629 0.0 0.0 0.0 6.81629 -0.0 0.0 -0.0 6.81629" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.905 0.0 2.905 -0.0 0.0 -0.0 -In 0.0 2.905 2.905 0.0 0.0 -0.0 -In 2.905 2.905 0.0 -0.0 -0.0 -0.0 -P 1.4525 1.4525 4.3575 0.0 0.0 0.0 -P 4.3575 1.4525 1.4525 0.0 -0.0 0.0 -P 1.4525 4.3575 1.4525 0.0 0.0 0.0 -P 4.3575 4.3575 4.3575 0.0 -0.0 0.0 -8 -Lattice="5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.78277343 stress="-112.01265 -0.0 -0.0 -0.0 -112.01265 0.0 -0.0 0.0 -112.01265" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.9 0.0 2.9 -0.0 0.0 0.0 -In 0.0 2.9 2.9 -0.0 -0.0 -0.0 -In 2.9 2.9 0.0 0.0 0.0 0.0 -P 2.9 2.9 2.9 -0.0 -0.0 -0.0 -P 2.9 0.0 0.0 -0.0 0.0 -0.0 -P 0.0 2.9 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.9 -0.0 0.0 -0.0 -8 -Lattice="5.82 0.0 0.0 0.0 5.82 0.0 0.0 0.0 5.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72661844 stress="3.29639 -0.0 -0.0 -0.0 3.29639 0.0 -0.0 0.0 3.29639" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.91 0.0 2.91 -0.0 0.0 0.0 -In 0.0 2.91 2.91 -0.0 0.0 -0.0 -In 2.91 2.91 0.0 0.0 -0.0 0.0 -P 1.455 1.455 4.365 0.0 -0.0 -0.0 -P 4.365 1.455 1.455 0.0 -0.0 -0.0 -P 1.455 4.365 1.455 0.0 -0.0 -0.0 -P 4.365 4.365 4.365 0.0 -0.0 -0.0 -8 -Lattice="5.83 0.0 0.0 0.0 5.83 0.0 0.0 0.0 5.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72767843 stress="-0.49498 0.0 0.0 0.0 -0.49498 -0.0 0.0 -0.0 -0.49498" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.915 0.0 2.915 -0.0 -0.0 0.0 -In 0.0 2.915 2.915 -0.0 0.0 -0.0 -In 2.915 2.915 0.0 -0.0 0.0 0.0 -P 1.4575 1.4575 4.3725 0.0 -0.0 -0.0 -P 4.3725 1.4575 1.4575 0.0 0.0 0.0 -P 1.4575 4.3725 1.4575 0.0 -0.0 0.0 -P 4.3725 4.3725 4.3725 0.0 -0.0 -0.0 -8 -Lattice="5.84 0.0 0.0 0.0 5.84 0.0 0.0 0.0 5.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72640441 stress="-4.17228 0.0 -0.0 0.0 -4.17228 -0.0 -0.0 -0.0 -4.17228" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.92 0.0 2.92 0.0 -0.0 0.0 -In 0.0 2.92 2.92 -0.0 -0.0 -0.0 -In 2.92 2.92 0.0 -0.0 0.0 -0.0 -P 1.46 1.46 4.38 0.0 -0.0 0.0 -P 4.38 1.46 1.46 0.0 -0.0 -0.0 -P 1.46 4.38 1.46 0.0 -0.0 -0.0 -P 4.38 4.38 4.38 0.0 0.0 0.0 -8 -Lattice="5.85 0.0 0.0 0.0 5.85 0.0 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.72284809 stress="-7.84724 -0.0 0.0 -0.0 -7.84724 -0.0 0.0 -0.0 -7.84724" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.925 0.0 2.925 -0.0 -0.0 -0.0 -In 0.0 2.925 2.925 -0.0 -0.0 -0.0 -In 2.925 2.925 0.0 -0.0 0.0 -0.0 -P 1.4625 1.4625 4.3875 0.0 0.0 0.0 -P 4.3875 1.4625 1.4625 0.0 0.0 0.0 -P 1.4625 4.3875 1.4625 0.0 0.0 0.0 -P 4.3875 4.3875 4.3875 -0.0 0.0 0.0 -8 -Lattice="5.86 0.0 0.0 0.0 5.86 0.0 0.0 0.0 5.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71708504 stress="-10.88783 -0.0 0.0 -0.0 -10.88783 0.0 0.0 0.0 -10.88783" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.93 0.0 2.93 0.0 -0.0 -0.0 -In 0.0 2.93 2.93 0.0 -0.0 0.0 -In 2.93 2.93 0.0 0.0 -0.0 0.0 -P 1.465 1.465 4.395 0.0 0.0 0.0 -P 4.395 1.465 1.465 -0.0 -0.0 -0.0 -P 1.465 4.395 1.465 -0.0 0.0 -0.0 -P 4.395 4.395 4.395 -0.0 0.0 -0.0 -8 -Lattice="5.87 0.0 0.0 0.0 5.87 0.0 0.0 0.0 5.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70909826 stress="-14.32203 0.0 -0.0 0.0 -14.32203 0.0 -0.0 0.0 -14.32203" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.935 0.0 2.935 -0.0 0.0 -0.0 -In 0.0 2.935 2.935 -0.0 0.0 -0.0 -In 2.935 2.935 0.0 0.0 -0.0 -0.0 -P 1.4675 1.4675 4.4025 -0.0 0.0 -0.0 -P 4.4025 1.4675 1.4675 -0.0 -0.0 0.0 -P 1.4675 4.4025 1.4675 0.0 -0.0 -0.0 -P 4.4025 4.4025 4.4025 -0.0 -0.0 -0.0 -8 -Lattice="5.88 0.0 0.0 0.0 5.88 0.0 0.0 0.0 5.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.69896441 stress="-17.54252 0.0 0.0 0.0 -17.54252 0.0 0.0 0.0 -17.54252" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.94 0.0 2.94 0.0 0.0 -0.0 -In 0.0 2.94 2.94 0.0 0.0 0.0 -In 2.94 2.94 0.0 0.0 0.0 0.0 -P 1.47 1.47 4.41 -0.0 -0.0 0.0 -P 4.41 1.47 1.47 -0.0 -0.0 -0.0 -P 1.47 4.41 1.47 -0.0 0.0 -0.0 -P 4.41 4.41 4.41 0.0 0.0 0.0 -8 -Lattice="5.89 0.0 0.0 0.0 5.89 0.0 0.0 0.0 5.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.68669915 stress="-20.60548 -0.0 -0.0 -0.0 -20.60548 -0.0 -0.0 -0.0 -20.60548" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.945 0.0 2.945 -0.0 -0.0 -0.0 -In 0.0 2.945 2.945 0.0 -0.0 0.0 -In 2.945 2.945 0.0 0.0 0.0 0.0 -P 1.4725 1.4725 4.4175 -0.0 -0.0 -0.0 -P 4.4175 1.4725 1.4725 -0.0 0.0 -0.0 -P 1.4725 4.4175 1.4725 -0.0 0.0 -0.0 -P 4.4175 4.4175 4.4175 -0.0 -0.0 -0.0 -8 -Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67236985 stress="-23.78197 0.0 0.0 0.0 -23.78197 -0.0 0.0 -0.0 -23.78197" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95 0.0 2.95 0.0 0.0 -0.0 -In 0.0 2.95 2.95 0.0 -0.0 0.0 -In 2.95 2.95 0.0 0.0 -0.0 0.0 -P 1.475 1.475 4.425 -0.0 0.0 -0.0 -P 4.425 1.475 1.475 -0.0 0.0 -0.0 -P 1.475 4.425 1.475 -0.0 0.0 -0.0 -P 4.425 4.425 4.425 -0.0 0.0 -0.0 -8 -Lattice="5.91 0.0 0.0 0.0 5.91 0.0 0.0 0.0 5.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65601166 stress="-27.34384 -0.0 -0.0 -0.0 -27.34384 0.0 -0.0 0.0 -27.34384" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.955 0.0 2.955 -0.0 0.0 -0.0 -In 0.0 2.955 2.955 -0.0 0.0 -0.0 -In 2.955 2.955 0.0 -0.0 0.0 -0.0 -P 1.4775 1.4775 4.4325 0.0 -0.0 0.0 -P 4.4325 1.4775 1.4775 0.0 -0.0 0.0 -P 1.4775 4.4325 1.4775 0.0 -0.0 0.0 -P 4.4325 4.4325 4.4325 0.0 -0.0 0.0 -8 -Lattice="5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.02683676 stress="-123.2122 -0.0 0.0 -0.0 -123.2122 0.0 0.0 0.0 -123.2122" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.95 0.0 2.95 0.0 0.0 0.0 -In 0.0 2.95 2.95 0.0 -0.0 -0.0 -In 2.95 2.95 0.0 -0.0 0.0 -0.0 -P 2.95 2.95 2.95 0.0 -0.0 -0.0 -P 2.95 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 2.95 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 2.95 0.0 -0.0 0.0 -8 -Lattice="5.92 0.0 0.0 0.0 5.92 0.0 0.0 0.0 5.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.63763952 stress="-29.88084 0.0 -0.0 0.0 -29.88084 -0.0 -0.0 -0.0 -29.88084" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.96 0.0 2.96 -0.0 0.0 0.0 -In 0.0 2.96 2.96 -0.0 -0.0 -0.0 -In 2.96 2.96 0.0 0.0 0.0 -0.0 -P 1.48 1.48 4.44 0.0 0.0 -0.0 -P 4.44 1.48 1.48 0.0 0.0 0.0 -P 1.48 4.44 1.48 0.0 0.0 -0.0 -P 4.44 4.44 4.44 -0.0 -0.0 0.0 -8 -Lattice="5.93 0.0 0.0 0.0 5.93 0.0 0.0 0.0 5.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.61729887 stress="-32.69003 -0.0 -0.0 -0.0 -32.69003 0.0 -0.0 0.0 -32.69003" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.965 0.0 2.965 0.0 -0.0 -0.0 -In 0.0 2.965 2.965 -0.0 -0.0 0.0 -In 2.965 2.965 0.0 -0.0 -0.0 -0.0 -P 1.4825 1.4825 4.4475 0.0 0.0 -0.0 -P 4.4475 1.4825 1.4825 0.0 0.0 0.0 -P 1.4825 4.4475 1.4825 0.0 0.0 0.0 -P 4.4475 4.4475 4.4475 0.0 0.0 -0.0 -8 -Lattice="5.94 0.0 0.0 0.0 5.94 0.0 0.0 0.0 5.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.59504202 stress="-35.48654 0.0 0.0 0.0 -35.48654 0.0 0.0 0.0 -35.48654" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.97 0.0 2.97 -0.0 -0.0 -0.0 -In 0.0 2.97 2.97 0.0 -0.0 -0.0 -In 2.97 2.97 0.0 -0.0 -0.0 0.0 -P 1.485 1.485 4.455 -0.0 0.0 0.0 -P 4.455 1.485 1.485 0.0 -0.0 0.0 -P 1.485 4.455 1.485 0.0 -0.0 0.0 -P 4.455 4.455 4.455 0.0 0.0 0.0 -8 -Lattice="5.95 0.0 0.0 0.0 5.95 0.0 0.0 0.0 5.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.57091757 stress="-38.17386 0.0 -0.0 0.0 -38.17386 0.0 -0.0 0.0 -38.17386" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.975 0.0 2.975 -0.0 0.0 -0.0 -In 0.0 2.975 2.975 -0.0 0.0 -0.0 -In 2.975 2.975 0.0 0.0 -0.0 -0.0 -P 1.4875 1.4875 4.4625 0.0 -0.0 0.0 -P 4.4625 1.4875 1.4875 0.0 -0.0 0.0 -P 1.4875 4.4625 1.4875 0.0 -0.0 0.0 -P 4.4625 4.4625 4.4625 0.0 -0.0 0.0 -8 -Lattice="5.96 0.0 0.0 0.0 5.96 0.0 0.0 0.0 5.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.54483207 stress="-40.88943 0.0 0.0 0.0 -40.88943 -0.0 0.0 -0.0 -40.88943" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.98 0.0 2.98 -0.0 0.0 0.0 -In 0.0 2.98 2.98 -0.0 -0.0 -0.0 -In 2.98 2.98 0.0 0.0 -0.0 -0.0 -P 1.49 1.49 4.47 0.0 0.0 0.0 -P 4.47 1.49 1.49 0.0 0.0 0.0 -P 1.49 4.47 1.49 0.0 0.0 0.0 -P 4.47 4.47 4.47 0.0 0.0 0.0 -8 -Lattice="5.97 0.0 0.0 0.0 5.97 0.0 0.0 0.0 5.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51692278 stress="-43.35918 0.0 0.0 0.0 -43.35918 0.0 0.0 0.0 -43.35918" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.985 0.0 2.985 0.0 -0.0 0.0 -In 0.0 2.985 2.985 -0.0 0.0 0.0 -In 2.985 2.985 0.0 0.0 -0.0 0.0 -P 1.4925 1.4925 4.4775 -0.0 0.0 -0.0 -P 4.4775 1.4925 1.4925 -0.0 0.0 -0.0 -P 1.4925 4.4775 1.4925 -0.0 0.0 -0.0 -P 4.4775 4.4775 4.4775 -0.0 0.0 -0.0 -8 -Lattice="5.98 0.0 0.0 0.0 5.98 0.0 0.0 0.0 5.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48723722 stress="-46.39352 0.0 0.0 0.0 -46.39352 -0.0 0.0 -0.0 -46.39352" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.99 0.0 2.99 -0.0 0.0 -0.0 -In 0.0 2.99 2.99 0.0 0.0 -0.0 -In 2.99 2.99 0.0 -0.0 -0.0 0.0 -P 1.495 1.495 4.485 0.0 -0.0 0.0 -P 4.485 1.495 1.495 -0.0 -0.0 0.0 -P 1.495 4.485 1.495 0.0 -0.0 0.0 -P 4.485 4.485 4.485 0.0 -0.0 0.0 -8 -Lattice="5.99 0.0 0.0 0.0 5.99 0.0 0.0 0.0 5.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.45580608 stress="-48.15937 0.0 0.0 0.0 -48.15937 0.0 0.0 0.0 -48.15937" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.995 0.0 2.995 -0.0 0.0 -0.0 -In 0.0 2.995 2.995 -0.0 -0.0 0.0 -In 2.995 2.995 0.0 -0.0 0.0 0.0 -P 1.4975 1.4975 4.4925 0.0 -0.0 0.0 -P 4.4925 1.4975 1.4975 0.0 -0.0 0.0 -P 1.4975 4.4925 1.4975 0.0 -0.0 0.0 -P 4.4925 4.4925 4.4925 0.0 -0.0 0.0 -8 -Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.422684 stress="-51.00136 -0.0 -0.0 -0.0 -51.00136 0.0 -0.0 0.0 -51.00136" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.0 0.0 3.0 -0.0 -0.0 -0.0 -In 0.0 3.0 3.0 -0.0 0.0 -0.0 -In 3.0 3.0 0.0 -0.0 -0.0 -0.0 -P 1.5 1.5 4.5 0.0 -0.0 0.0 -P 4.5 1.5 1.5 0.0 -0.0 0.0 -P 1.5 4.5 1.5 0.0 -0.0 0.0 -P 4.5 4.5 4.5 0.0 -0.0 0.0 -8 -Lattice="6.01 0.0 0.0 0.0 6.01 0.0 0.0 0.0 6.01" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.38786893 stress="-52.88638 -0.0 0.0 -0.0 -52.88638 -0.0 0.0 -0.0 -52.88638" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.005 0.0 3.005 -0.0 -0.0 -0.0 -In 0.0 3.005 3.005 0.0 -0.0 -0.0 -In 3.005 3.005 0.0 0.0 0.0 -0.0 -P 1.5025 1.5025 4.5075 0.0 0.0 0.0 -P 4.5075 1.5025 1.5025 0.0 0.0 0.0 -P 1.5025 4.5075 1.5025 -0.0 0.0 0.0 -P 4.5075 4.5075 4.5075 0.0 0.0 0.0 -8 -Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18453509 stress="-130.45474 0.0 0.0 0.0 -130.45474 -0.0 0.0 -0.0 -130.45474" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.0 0.0 3.0 -0.0 0.0 0.0 -In 0.0 3.0 3.0 -0.0 -0.0 -0.0 -In 3.0 3.0 0.0 -0.0 -0.0 -0.0 -P 3.0 3.0 3.0 0.0 0.0 0.0 -P 3.0 0.0 0.0 0.0 0.0 0.0 -P 0.0 3.0 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.0 0.0 0.0 0.0 -8 -Lattice="6.02 0.0 0.0 0.0 6.02 0.0 0.0 0.0 6.02" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35142959 stress="-55.14783 0.0 0.0 0.0 -55.14783 0.0 0.0 0.0 -55.14783" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.01 0.0 3.01 -0.0 0.0 -0.0 -In 0.0 3.01 3.01 -0.0 0.0 0.0 -In 3.01 3.01 0.0 -0.0 -0.0 -0.0 -P 1.505 1.505 4.515 -0.0 0.0 -0.0 -P 4.515 1.505 1.505 -0.0 0.0 0.0 -P 1.505 4.515 1.505 -0.0 0.0 0.0 -P 4.515 4.515 4.515 -0.0 0.0 -0.0 -8 -Lattice="6.03 0.0 0.0 0.0 6.03 0.0 0.0 0.0 6.03" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.31340288 stress="-57.88862 -0.0 0.0 -0.0 -57.88862 -0.0 0.0 -0.0 -57.88862" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.015 0.0 3.015 -0.0 0.0 -0.0 -In 0.0 3.015 3.015 -0.0 0.0 -0.0 -In 3.015 3.015 0.0 -0.0 -0.0 -0.0 -P 1.5075 1.5075 4.5225 0.0 -0.0 0.0 -P 4.5225 1.5075 1.5075 0.0 -0.0 0.0 -P 1.5075 4.5225 1.5075 0.0 -0.0 0.0 -P 4.5225 4.5225 4.5225 0.0 -0.0 0.0 -8 -Lattice="6.04 0.0 0.0 0.0 6.04 0.0 0.0 0.0 6.04" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27379064 stress="-59.53066 -0.0 -0.0 -0.0 -59.53066 -0.0 -0.0 -0.0 -59.53066" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.02 0.0 3.02 -0.0 -0.0 -0.0 -In 0.0 3.02 3.02 -0.0 -0.0 0.0 -In 3.02 3.02 0.0 -0.0 0.0 0.0 -P 1.51 1.51 4.53 0.0 -0.0 0.0 -P 4.53 1.51 1.51 0.0 -0.0 0.0 -P 1.51 4.53 1.51 0.0 -0.0 0.0 -P 4.53 4.53 4.53 0.0 -0.0 0.0 -8 -Lattice="6.05 0.0 0.0 0.0 6.05 0.0 0.0 0.0 6.05" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2326318 stress="-61.84885 0.0 0.0 0.0 -61.84885 -0.0 0.0 -0.0 -61.84885" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.025 0.0 3.025 0.0 0.0 -0.0 -In 0.0 3.025 3.025 0.0 0.0 -0.0 -In 3.025 3.025 0.0 -0.0 -0.0 -0.0 -P 1.5125 1.5125 4.5375 0.0 0.0 0.0 -P 4.5375 1.5125 1.5125 0.0 0.0 0.0 -P 1.5125 4.5375 1.5125 0.0 0.0 0.0 -P 4.5375 4.5375 4.5375 0.0 0.0 0.0 -8 -Lattice="6.06 0.0 0.0 0.0 6.06 0.0 0.0 0.0 6.06" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18997547 stress="-63.55605 0.0 0.0 0.0 -63.55605 0.0 0.0 0.0 -63.55605" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.03 0.0 3.03 0.0 0.0 -0.0 -In 0.0 3.03 3.03 -0.0 0.0 -0.0 -In 3.03 3.03 0.0 -0.0 0.0 0.0 -P 1.515 1.515 4.545 0.0 -0.0 0.0 -P 4.545 1.515 1.515 0.0 0.0 0.0 -P 1.515 4.545 1.515 0.0 -0.0 0.0 -P 4.545 4.545 4.545 0.0 -0.0 0.0 -8 -Lattice="6.07 0.0 0.0 0.0 6.07 0.0 0.0 0.0 6.07" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14582587 stress="-65.46398 0.0 0.0 0.0 -65.46398 0.0 0.0 0.0 -65.46398" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.035 0.0 3.035 0.0 -0.0 0.0 -In 0.0 3.035 3.035 0.0 -0.0 0.0 -In 3.035 3.035 0.0 0.0 0.0 0.0 -P 1.5175 1.5175 4.5525 -0.0 -0.0 -0.0 -P 4.5525 1.5175 1.5175 -0.0 -0.0 -0.0 -P 1.5175 4.5525 1.5175 -0.0 -0.0 -0.0 -P 4.5525 4.5525 4.5525 -0.0 -0.0 -0.0 -8 -Lattice="6.08 0.0 0.0 0.0 6.08 0.0 0.0 0.0 6.08" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10025273 stress="-66.62086 0.0 -0.0 0.0 -66.62086 0.0 -0.0 0.0 -66.62086" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.04 0.0 3.04 0.0 -0.0 0.0 -In 0.0 3.04 3.04 -0.0 -0.0 -0.0 -In 3.04 3.04 0.0 -0.0 0.0 0.0 -P 1.52 1.52 4.56 0.0 -0.0 0.0 -P 4.56 1.52 1.52 0.0 -0.0 0.0 -P 1.52 4.56 1.52 0.0 -0.0 0.0 -P 4.56 4.56 4.56 0.0 0.0 0.0 -8 -Lattice="6.09 0.0 0.0 0.0 6.09 0.0 0.0 0.0 6.09" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05325723 stress="-68.72049 0.0 0.0 0.0 -68.72049 0.0 0.0 0.0 -68.72049" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.045 0.0 3.045 0.0 -0.0 0.0 -In 0.0 3.045 3.045 0.0 -0.0 0.0 -In 3.045 3.045 0.0 0.0 -0.0 -0.0 -P 1.5225 1.5225 4.5675 -0.0 0.0 -0.0 -P 4.5675 1.5225 1.5225 -0.0 0.0 -0.0 -P 1.5225 4.5675 1.5225 -0.0 0.0 -0.0 -P 4.5675 4.5675 4.5675 -0.0 0.0 -0.0 -8 -Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00487503 stress="-70.47275 0.0 0.0 0.0 -70.47275 0.0 0.0 0.0 -70.47275" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.05 0.0 3.05 -0.0 0.0 -0.0 -In 0.0 3.05 3.05 -0.0 0.0 -0.0 -In 3.05 3.05 0.0 -0.0 0.0 -0.0 -P 1.525 1.525 4.575 0.0 -0.0 0.0 -P 4.575 1.525 1.525 0.0 -0.0 0.0 -P 1.525 4.575 1.525 0.0 -0.0 0.0 -P 4.575 4.575 4.575 0.0 -0.0 0.0 -8 -Lattice="6.11 0.0 0.0 0.0 6.11 0.0 0.0 0.0 6.11" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95513783 stress="-72.22771 0.0 -0.0 0.0 -72.22771 0.0 -0.0 0.0 -72.22771" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.055 0.0 3.055 -0.0 -0.0 0.0 -In 0.0 3.055 3.055 0.0 0.0 0.0 -In 3.055 3.055 0.0 0.0 0.0 0.0 -P 1.5275 1.5275 4.5825 -0.0 -0.0 -0.0 -P 4.5825 1.5275 1.5275 -0.0 -0.0 -0.0 -P 1.5275 4.5825 1.5275 -0.0 -0.0 -0.0 -P 4.5825 4.5825 4.5825 -0.0 -0.0 -0.0 -8 -Lattice="6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.27865849 stress="-133.66979 0.0 0.0 0.0 -133.66979 -0.0 0.0 -0.0 -133.66979" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.05 0.0 3.05 0.0 -0.0 -0.0 -In 0.0 3.05 3.05 0.0 -0.0 -0.0 -In 3.05 3.05 0.0 -0.0 0.0 0.0 -P 3.05 3.05 3.05 0.0 -0.0 0.0 -P 3.05 0.0 0.0 0.0 -0.0 0.0 -P 0.0 3.05 0.0 0.0 -0.0 0.0 -P 0.0 0.0 3.05 0.0 -0.0 0.0 -8 -Lattice="6.12 0.0 0.0 0.0 6.12 0.0 0.0 0.0 6.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.90408137 stress="-73.90545 -0.0 -0.0 -0.0 -73.90545 -0.0 -0.0 -0.0 -73.90545" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.06 0.0 3.06 0.0 0.0 -0.0 -In 0.0 3.06 3.06 -0.0 0.0 -0.0 -In 3.06 3.06 0.0 -0.0 -0.0 -0.0 -P 1.53 1.53 4.59 0.0 0.0 0.0 -P 4.59 1.53 1.53 0.0 0.0 0.0 -P 1.53 4.59 1.53 0.0 0.0 0.0 -P 4.59 4.59 4.59 0.0 0.0 0.0 -8 -Lattice="6.13 0.0 0.0 0.0 6.13 0.0 0.0 0.0 6.13" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85171281 stress="-74.9691 0.0 0.0 0.0 -74.9691 -0.0 0.0 -0.0 -74.9691" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.065 0.0 3.065 -0.0 0.0 0.0 -In 0.0 3.065 3.065 -0.0 0.0 -0.0 -In 3.065 3.065 0.0 0.0 0.0 -0.0 -P 1.5325 1.5325 4.5975 -0.0 -0.0 0.0 -P 4.5975 1.5325 1.5325 -0.0 -0.0 0.0 -P 1.5325 4.5975 1.5325 -0.0 -0.0 0.0 -P 4.5975 4.5975 4.5975 -0.0 -0.0 0.0 -8 -Lattice="6.14 0.0 0.0 0.0 6.14 0.0 0.0 0.0 6.14" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.79810848 stress="-77.17066 0.0 0.0 0.0 -77.17066 0.0 0.0 0.0 -77.17066" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.07 0.0 3.07 0.0 -0.0 -0.0 -In 0.0 3.07 3.07 -0.0 0.0 -0.0 -In 3.07 3.07 0.0 0.0 0.0 -0.0 -P 1.535 1.535 4.605 -0.0 -0.0 0.0 -P 4.605 1.535 1.535 0.0 -0.0 0.0 -P 1.535 4.605 1.535 0.0 -0.0 0.0 -P 4.605 4.605 4.605 -0.0 0.0 0.0 -8 -Lattice="6.15 0.0 0.0 0.0 6.15 0.0 0.0 0.0 6.15" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74324741 stress="-78.88999 0.0 0.0 0.0 -78.88999 -0.0 0.0 -0.0 -78.88999" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.075 0.0 3.075 0.0 0.0 0.0 -In 0.0 3.075 3.075 -0.0 0.0 0.0 -In 3.075 3.075 0.0 -0.0 0.0 -0.0 -P 1.5375 1.5375 4.6125 0.0 -0.0 -0.0 -P 4.6125 1.5375 1.5375 0.0 -0.0 0.0 -P 1.5375 4.6125 1.5375 0.0 -0.0 -0.0 -P 4.6125 4.6125 4.6125 0.0 -0.0 0.0 -8 -Lattice="6.16 0.0 0.0 0.0 6.16 0.0 0.0 0.0 6.16" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.68719388 stress="-80.21061 0.0 0.0 0.0 -80.21061 -0.0 0.0 -0.0 -80.21061" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.08 0.0 3.08 0.0 -0.0 0.0 -In 0.0 3.08 3.08 0.0 0.0 0.0 -In 3.08 3.08 0.0 -0.0 -0.0 0.0 -P 1.54 1.54 4.62 -0.0 -0.0 -0.0 -P 4.62 1.54 1.54 -0.0 -0.0 -0.0 -P 1.54 4.62 1.54 -0.0 -0.0 -0.0 -P 4.62 4.62 4.62 -0.0 -0.0 -0.0 -8 -Lattice="6.17 0.0 0.0 0.0 6.17 0.0 0.0 0.0 6.17" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.62994505 stress="-81.37498 -0.0 0.0 -0.0 -81.37498 -0.0 0.0 -0.0 -81.37498" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.085 0.0 3.085 -0.0 -0.0 0.0 -In 0.0 3.085 3.085 0.0 0.0 0.0 -In 3.085 3.085 0.0 0.0 0.0 0.0 -P 1.5425 1.5425 4.6275 -0.0 0.0 -0.0 -P 4.6275 1.5425 1.5425 -0.0 -0.0 -0.0 -P 1.5425 4.6275 1.5425 -0.0 -0.0 -0.0 -P 4.6275 4.6275 4.6275 -0.0 -0.0 -0.0 -8 -Lattice="6.18 0.0 0.0 0.0 6.18 0.0 0.0 0.0 6.18" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.57155158 stress="-82.87519 -0.0 0.0 -0.0 -82.87519 -0.0 0.0 -0.0 -82.87519" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.09 0.0 3.09 -0.0 0.0 -0.0 -In 0.0 3.09 3.09 -0.0 -0.0 -0.0 -In 3.09 3.09 0.0 -0.0 -0.0 -0.0 -P 1.545 1.545 4.635 0.0 0.0 0.0 -P 4.635 1.545 1.545 0.0 0.0 0.0 -P 1.545 4.635 1.545 0.0 0.0 0.0 -P 4.635 4.635 4.635 0.0 0.0 0.0 -8 -Lattice="6.19 0.0 0.0 0.0 6.19 0.0 0.0 0.0 6.19" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.51201295 stress="-83.98384 0.0 -0.0 0.0 -83.98384 0.0 -0.0 0.0 -83.98384" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.095 0.0 3.095 -0.0 -0.0 0.0 -In 0.0 3.095 3.095 0.0 -0.0 0.0 -In 3.095 3.095 0.0 0.0 -0.0 -0.0 -P 1.5475 1.5475 4.6425 -0.0 0.0 -0.0 -P 4.6425 1.5475 1.5475 -0.0 0.0 -0.0 -P 1.5475 4.6425 1.5475 -0.0 0.0 -0.0 -P 4.6425 4.6425 4.6425 -0.0 0.0 0.0 -8 -Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.45137883 stress="-85.18741 0.0 -0.0 0.0 -85.18741 0.0 -0.0 0.0 -85.18741" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.1 0.0 3.1 0.0 0.0 -0.0 -In 0.0 3.1 3.1 -0.0 0.0 -0.0 -In 3.1 3.1 0.0 -0.0 -0.0 -0.0 -P 1.55 1.55 4.65 -0.0 0.0 0.0 -P 4.65 1.55 1.55 -0.0 0.0 0.0 -P 1.55 4.65 1.55 -0.0 0.0 -0.0 -P 4.65 4.65 4.65 -0.0 0.0 0.0 -8 -Lattice="6.21 0.0 0.0 0.0 6.21 0.0 0.0 0.0 6.21" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.38964471 stress="-86.43571 -0.0 0.0 -0.0 -86.43571 -0.0 0.0 -0.0 -86.43571" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.105 0.0 3.105 0.0 0.0 0.0 -In 0.0 3.105 3.105 0.0 0.0 -0.0 -In 3.105 3.105 0.0 -0.0 0.0 -0.0 -P 1.5525 1.5525 4.6575 0.0 0.0 0.0 -P 4.6575 1.5525 1.5525 -0.0 0.0 0.0 -P 1.5525 4.6575 1.5525 -0.0 -0.0 0.0 -P 4.6575 4.6575 4.6575 0.0 -0.0 0.0 -8 -Lattice="6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.32877917 stress="-134.05264 0.0 -0.0 0.0 -134.05264 0.0 -0.0 0.0 -134.05264" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.1 0.0 3.1 -0.0 0.0 -0.0 -In 0.0 3.1 3.1 0.0 -0.0 0.0 -In 3.1 3.1 0.0 0.0 0.0 -0.0 -P 3.1 3.1 3.1 -0.0 -0.0 0.0 -P 3.1 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 3.1 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 3.1 -0.0 -0.0 0.0 -8 -Lattice="6.22 0.0 0.0 0.0 6.22 0.0 0.0 0.0 6.22" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.32690218 stress="-87.59546 0.0 0.0 0.0 -87.59546 -0.0 0.0 -0.0 -87.59546" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.11 0.0 3.11 0.0 -0.0 0.0 -In 0.0 3.11 3.11 0.0 -0.0 -0.0 -In 3.11 3.11 0.0 0.0 -0.0 -0.0 -P 1.555 1.555 4.665 -0.0 0.0 -0.0 -P 4.665 1.555 1.555 -0.0 0.0 -0.0 -P 1.555 4.665 1.555 -0.0 0.0 -0.0 -P 4.665 4.665 4.665 -0.0 0.0 -0.0 -8 -Lattice="6.23 0.0 0.0 0.0 6.23 0.0 0.0 0.0 6.23" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.26310398 stress="-88.69599 0.0 -0.0 0.0 -88.69599 0.0 -0.0 0.0 -88.69599" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.115 0.0 3.115 0.0 0.0 0.0 -In 0.0 3.115 3.115 -0.0 -0.0 -0.0 -In 3.115 3.115 0.0 -0.0 -0.0 0.0 -P 1.5575 1.5575 4.6725 -0.0 0.0 0.0 -P 4.6725 1.5575 1.5575 -0.0 0.0 0.0 -P 1.5575 4.6725 1.5575 -0.0 0.0 0.0 -P 4.6725 4.6725 4.6725 -0.0 0.0 0.0 -8 -Lattice="6.24 0.0 0.0 0.0 6.24 0.0 0.0 0.0 6.24" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.19829938 stress="-89.74342 -0.0 0.0 -0.0 -89.74342 0.0 0.0 0.0 -89.74342" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.12 0.0 3.12 -0.0 0.0 -0.0 -In 0.0 3.12 3.12 -0.0 -0.0 -0.0 -In 3.12 3.12 0.0 -0.0 -0.0 -0.0 -P 1.56 1.56 4.68 0.0 0.0 0.0 -P 4.68 1.56 1.56 0.0 0.0 0.0 -P 1.56 4.68 1.56 0.0 0.0 0.0 -P 4.68 4.68 4.68 0.0 0.0 0.0 -8 -Lattice="6.25 0.0 0.0 0.0 6.25 0.0 0.0 0.0 6.25" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13249287 stress="-90.79203 -0.0 -0.0 -0.0 -90.79203 0.0 -0.0 0.0 -90.79203" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.125 0.0 3.125 0.0 0.0 0.0 -In 0.0 3.125 3.125 0.0 0.0 -0.0 -In 3.125 3.125 0.0 -0.0 -0.0 -0.0 -P 1.5625 1.5625 4.6875 -0.0 -0.0 -0.0 -P 4.6875 1.5625 1.5625 -0.0 0.0 0.0 -P 1.5625 4.6875 1.5625 0.0 0.0 0.0 -P 4.6875 4.6875 4.6875 -0.0 0.0 0.0 -8 -Lattice="6.26 0.0 0.0 0.0 6.26 0.0 0.0 0.0 6.26" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06573351 stress="-92.01432 0.0 0.0 0.0 -92.01432 0.0 0.0 0.0 -92.01432" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.13 0.0 3.13 -0.0 0.0 0.0 -In 0.0 3.13 3.13 -0.0 0.0 0.0 -In 3.13 3.13 0.0 0.0 0.0 0.0 -P 1.565 1.565 4.695 -0.0 -0.0 -0.0 -P 4.695 1.565 1.565 -0.0 -0.0 -0.0 -P 1.565 4.695 1.565 -0.0 -0.0 -0.0 -P 4.695 4.695 4.695 -0.0 -0.0 -0.0 -8 -Lattice="6.27 0.0 0.0 0.0 6.27 0.0 0.0 0.0 6.27" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99800673 stress="-92.86888 0.0 0.0 0.0 -92.86888 -0.0 0.0 -0.0 -92.86888" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.135 0.0 3.135 0.0 -0.0 0.0 -In 0.0 3.135 3.135 0.0 0.0 0.0 -In 3.135 3.135 0.0 -0.0 -0.0 -0.0 -P 1.5675 1.5675 4.7025 -0.0 -0.0 -0.0 -P 4.7025 1.5675 1.5675 -0.0 0.0 0.0 -P 1.5675 4.7025 1.5675 -0.0 0.0 -0.0 -P 4.7025 4.7025 4.7025 -0.0 -0.0 -0.0 -8 -Lattice="6.28 0.0 0.0 0.0 6.28 0.0 0.0 0.0 6.28" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.92936808 stress="-93.98916 0.0 -0.0 0.0 -93.98916 0.0 -0.0 0.0 -93.98916" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.14 0.0 3.14 -0.0 0.0 0.0 -In 0.0 3.14 3.14 -0.0 0.0 -0.0 -In 3.14 3.14 0.0 -0.0 -0.0 -0.0 -P 1.57 1.57 4.71 0.0 -0.0 0.0 -P 4.71 1.57 1.57 0.0 -0.0 0.0 -P 1.57 4.71 1.57 0.0 -0.0 0.0 -P 4.71 4.71 4.71 0.0 -0.0 0.0 -8 -Lattice="6.29 0.0 0.0 0.0 6.29 0.0 0.0 0.0 6.29" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.85984394 stress="-94.69658 -0.0 -0.0 -0.0 -94.69658 0.0 -0.0 0.0 -94.69658" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.145 0.0 3.145 -0.0 0.0 -0.0 -In 0.0 3.145 3.145 0.0 0.0 0.0 -In 3.145 3.145 0.0 -0.0 -0.0 -0.0 -P 1.5725 1.5725 4.7175 0.0 -0.0 0.0 -P 4.7175 1.5725 1.5725 0.0 -0.0 0.0 -P 1.5725 4.7175 1.5725 0.0 -0.0 0.0 -P 4.7175 4.7175 4.7175 0.0 -0.0 0.0 -8 -Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.78941041 stress="-95.51592 0.0 -0.0 0.0 -95.51592 -0.0 -0.0 -0.0 -95.51592" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.15 0.0 3.15 -0.0 -0.0 -0.0 -In 0.0 3.15 3.15 0.0 0.0 -0.0 -In 3.15 3.15 0.0 -0.0 0.0 0.0 -P 1.575 1.575 4.725 -0.0 -0.0 0.0 -P 4.725 1.575 1.575 -0.0 -0.0 -0.0 -P 1.575 4.725 1.575 -0.0 -0.0 0.0 -P 4.725 4.725 4.725 -0.0 -0.0 -0.0 -8 -Lattice="6.31 0.0 0.0 0.0 6.31 0.0 0.0 0.0 6.31" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.7181241 stress="-96.34195 0.0 0.0 0.0 -96.34195 -0.0 0.0 -0.0 -96.34195" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.155 0.0 3.155 -0.0 -0.0 -0.0 -In 0.0 3.155 3.155 0.0 -0.0 -0.0 -In 3.155 3.155 0.0 -0.0 -0.0 -0.0 -P 1.5775 1.5775 4.7325 0.0 0.0 0.0 -P 4.7325 1.5775 1.5775 0.0 0.0 0.0 -P 1.5775 4.7325 1.5775 0.0 0.0 0.0 -P 4.7325 4.7325 4.7325 0.0 0.0 0.0 -8 -Lattice="6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.3503623 stress="-133.24399 0.0 0.0 0.0 -133.24399 0.0 0.0 0.0 -133.24399" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.15 0.0 3.15 0.0 0.0 0.0 -In 0.0 3.15 3.15 0.0 0.0 -0.0 -In 3.15 3.15 0.0 0.0 0.0 -0.0 -P 3.15 3.15 3.15 -0.0 -0.0 -0.0 -P 3.15 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.15 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.15 -0.0 -0.0 -0.0 -8 -Lattice="6.32 0.0 0.0 0.0 6.32 0.0 0.0 0.0 6.32" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.64599517 stress="-97.30622 -0.0 -0.0 -0.0 -97.30622 0.0 -0.0 0.0 -97.30622" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.16 0.0 3.16 -0.0 0.0 0.0 -In 0.0 3.16 3.16 0.0 0.0 0.0 -In 3.16 3.16 0.0 0.0 -0.0 0.0 -P 1.58 1.58 4.74 -0.0 -0.0 -0.0 -P 4.74 1.58 1.58 -0.0 -0.0 -0.0 -P 1.58 4.74 1.58 -0.0 -0.0 -0.0 -P 4.74 4.74 4.74 -0.0 -0.0 -0.0 -8 -Lattice="6.33 0.0 0.0 0.0 6.33 0.0 0.0 0.0 6.33" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.57305178 stress="-98.0141 -0.0 -0.0 -0.0 -98.0141 0.0 -0.0 0.0 -98.0141" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.165 0.0 3.165 0.0 0.0 0.0 -In 0.0 3.165 3.165 -0.0 0.0 -0.0 -In 3.165 3.165 0.0 -0.0 0.0 -0.0 -P 1.5825 1.5825 4.7475 0.0 -0.0 -0.0 -P 4.7475 1.5825 1.5825 -0.0 -0.0 -0.0 -P 1.5825 4.7475 1.5825 -0.0 -0.0 -0.0 -P 4.7475 4.7475 4.7475 -0.0 -0.0 -0.0 -8 -Lattice="6.34 0.0 0.0 0.0 6.34 0.0 0.0 0.0 6.34" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.49930427 stress="-98.82488 -0.0 0.0 -0.0 -98.82488 -0.0 0.0 -0.0 -98.82488" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.17 0.0 3.17 -0.0 0.0 -0.0 -In 0.0 3.17 3.17 -0.0 0.0 -0.0 -In 3.17 3.17 0.0 0.0 0.0 -0.0 -P 1.585 1.585 4.755 0.0 -0.0 0.0 -P 4.755 1.585 1.585 0.0 -0.0 0.0 -P 1.585 4.755 1.585 0.0 -0.0 0.0 -P 4.755 4.755 4.755 0.0 -0.0 0.0 -8 -Lattice="6.35 0.0 0.0 0.0 6.35 0.0 0.0 0.0 6.35" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.42477099 stress="-99.45705 -0.0 -0.0 -0.0 -99.45705 -0.0 -0.0 -0.0 -99.45705" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.175 0.0 3.175 -0.0 -0.0 -0.0 -In 0.0 3.175 3.175 -0.0 0.0 -0.0 -In 3.175 3.175 0.0 -0.0 0.0 -0.0 -P 1.5875 1.5875 4.7625 0.0 -0.0 0.0 -P 4.7625 1.5875 1.5875 0.0 -0.0 0.0 -P 1.5875 4.7625 1.5875 0.0 -0.0 0.0 -P 4.7625 4.7625 4.7625 0.0 -0.0 0.0 -8 -Lattice="6.36 0.0 0.0 0.0 6.36 0.0 0.0 0.0 6.36" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.34947486 stress="-100.31761 0.0 0.0 0.0 -100.31761 -0.0 0.0 -0.0 -100.31761" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.18 0.0 3.18 0.0 0.0 -0.0 -In 0.0 3.18 3.18 -0.0 0.0 -0.0 -In 3.18 3.18 0.0 -0.0 0.0 -0.0 -P 1.59 1.59 4.77 0.0 -0.0 0.0 -P 4.77 1.59 1.59 0.0 -0.0 0.0 -P 1.59 4.77 1.59 0.0 -0.0 0.0 -P 4.77 4.77 4.77 0.0 -0.0 0.0 -8 -Lattice="6.37 0.0 0.0 0.0 6.37 0.0 0.0 0.0 6.37" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.27344512 stress="-100.95967 0.0 0.0 0.0 -100.95967 -0.0 0.0 -0.0 -100.95967" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.185 0.0 3.185 0.0 -0.0 -0.0 -In 0.0 3.185 3.185 0.0 0.0 0.0 -In 3.185 3.185 0.0 -0.0 -0.0 0.0 -P 1.5925 1.5925 4.7775 0.0 0.0 0.0 -P 4.7775 1.5925 1.5925 -0.0 0.0 0.0 -P 1.5925 4.7775 1.5925 0.0 0.0 0.0 -P 4.7775 4.7775 4.7775 0.0 0.0 0.0 -8 -Lattice="6.38 0.0 0.0 0.0 6.38 0.0 0.0 0.0 6.38" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.19668091 stress="-101.58984 0.0 0.0 0.0 -101.58984 -0.0 0.0 -0.0 -101.58984" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.19 0.0 3.19 0.0 0.0 0.0 -In 0.0 3.19 3.19 0.0 0.0 0.0 -In 3.19 3.19 0.0 -0.0 -0.0 0.0 -P 1.595 1.595 4.785 -0.0 -0.0 -0.0 -P 4.785 1.595 1.595 -0.0 -0.0 -0.0 -P 1.595 4.785 1.595 -0.0 -0.0 -0.0 -P 4.785 4.785 4.785 -0.0 0.0 -0.0 -8 -Lattice="6.39 0.0 0.0 0.0 6.39 0.0 0.0 0.0 6.39" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.11922297 stress="-102.21985 0.0 -0.0 0.0 -102.21985 0.0 -0.0 0.0 -102.21985" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.195 0.0 3.195 -0.0 -0.0 0.0 -In 0.0 3.195 3.195 0.0 -0.0 0.0 -In 3.195 3.195 0.0 -0.0 0.0 0.0 -P 1.5975 1.5975 4.7925 0.0 -0.0 -0.0 -P 4.7925 1.5975 1.5975 0.0 -0.0 -0.0 -P 1.5975 4.7925 1.5975 -0.0 -0.0 -0.0 -P 4.7925 4.7925 4.7925 -0.0 -0.0 -0.0 -8 -Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.04105252 stress="-102.82014 0.0 0.0 0.0 -102.82014 0.0 0.0 0.0 -102.82014" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.2 0.0 3.2 -0.0 -0.0 -0.0 -In 0.0 3.2 3.2 0.0 0.0 0.0 -In 3.2 3.2 0.0 0.0 -0.0 0.0 -P 1.6 1.6 4.8 -0.0 -0.0 0.0 -P 4.8 1.6 1.6 -0.0 -0.0 -0.0 -P 1.6 4.8 1.6 -0.0 0.0 -0.0 -P 4.8 4.8 4.8 -0.0 -0.0 0.0 -8 -Lattice="6.41 0.0 0.0 0.0 6.41 0.0 0.0 0.0 6.41" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.96224375 stress="-103.19532 -0.0 -0.0 -0.0 -103.19532 0.0 -0.0 0.0 -103.19532" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.205 0.0 3.205 -0.0 0.0 -0.0 -In 0.0 3.205 3.205 -0.0 0.0 -0.0 -In 3.205 3.205 0.0 -0.0 -0.0 -0.0 -P 1.6025 1.6025 4.8075 0.0 -0.0 0.0 -P 4.8075 1.6025 1.6025 0.0 -0.0 0.0 -P 1.6025 4.8075 1.6025 0.0 -0.0 0.0 -P 4.8075 4.8075 4.8075 0.0 -0.0 0.0 -8 -Lattice="6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.35511573 stress="-130.43179 -0.0 0.0 -0.0 -130.43179 -0.0 0.0 -0.0 -130.43179" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.2 0.0 3.2 0.0 0.0 0.0 -In 0.0 3.2 3.2 -0.0 -0.0 0.0 -In 3.2 3.2 0.0 0.0 -0.0 -0.0 -P 3.2 3.2 3.2 -0.0 -0.0 -0.0 -P 3.2 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.2 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.2 -0.0 -0.0 -0.0 -8 -Lattice="6.42 0.0 0.0 0.0 6.42 0.0 0.0 0.0 6.42" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.88278096 stress="-103.5037 0.0 -0.0 0.0 -103.5037 0.0 -0.0 0.0 -103.5037" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.21 0.0 3.21 -0.0 -0.0 0.0 -In 0.0 3.21 3.21 -0.0 0.0 -0.0 -In 3.21 3.21 0.0 0.0 0.0 0.0 -P 1.605 1.605 4.815 0.0 -0.0 -0.0 -P 4.815 1.605 1.605 0.0 -0.0 -0.0 -P 1.605 4.815 1.605 0.0 -0.0 -0.0 -P 4.815 4.815 4.815 0.0 -0.0 -0.0 -8 -Lattice="6.43 0.0 0.0 0.0 6.43 0.0 0.0 0.0 6.43" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.80269997 stress="-104.19165 -0.0 0.0 -0.0 -104.19165 0.0 0.0 0.0 -104.19165" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.215 0.0 3.215 0.0 -0.0 0.0 -In 0.0 3.215 3.215 0.0 -0.0 0.0 -In 3.215 3.215 0.0 0.0 -0.0 0.0 -P 1.6075 1.6075 4.8225 -0.0 0.0 -0.0 -P 4.8225 1.6075 1.6075 -0.0 0.0 -0.0 -P 1.6075 4.8225 1.6075 -0.0 0.0 -0.0 -P 4.8225 4.8225 4.8225 -0.0 0.0 -0.0 -8 -Lattice="6.44 0.0 0.0 0.0 6.44 0.0 0.0 0.0 6.44" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.72200298 stress="-104.49704 0.0 0.0 0.0 -104.49704 0.0 0.0 0.0 -104.49704" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.22 0.0 3.22 0.0 -0.0 0.0 -In 0.0 3.22 3.22 0.0 -0.0 0.0 -In 3.22 3.22 0.0 0.0 0.0 -0.0 -P 1.61 1.61 4.83 -0.0 0.0 -0.0 -P 4.83 1.61 1.61 -0.0 -0.0 -0.0 -P 1.61 4.83 1.61 -0.0 0.0 -0.0 -P 4.83 4.83 4.83 -0.0 0.0 -0.0 -8 -Lattice="6.45 0.0 0.0 0.0 6.45 0.0 0.0 0.0 6.45" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.6407125 stress="-104.83326 -0.0 -0.0 -0.0 -104.83326 0.0 -0.0 0.0 -104.83326" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.225 0.0 3.225 -0.0 -0.0 -0.0 -In 0.0 3.225 3.225 -0.0 0.0 -0.0 -In 3.225 3.225 0.0 0.0 -0.0 -0.0 -P 1.6125 1.6125 4.8375 0.0 0.0 0.0 -P 4.8375 1.6125 1.6125 0.0 0.0 0.0 -P 1.6125 4.8375 1.6125 0.0 0.0 0.0 -P 4.8375 4.8375 4.8375 0.0 0.0 0.0 -8 -Lattice="6.46 0.0 0.0 0.0 6.46 0.0 0.0 0.0 6.46" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.55886015 stress="-105.34991 0.0 -0.0 0.0 -105.34991 0.0 -0.0 0.0 -105.34991" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.23 0.0 3.23 0.0 -0.0 -0.0 -In 0.0 3.23 3.23 -0.0 -0.0 -0.0 -In 3.23 3.23 0.0 0.0 -0.0 0.0 -P 1.615 1.615 4.845 -0.0 0.0 0.0 -P 4.845 1.615 1.615 0.0 0.0 0.0 -P 1.615 4.845 1.615 0.0 0.0 0.0 -P 4.845 4.845 4.845 0.0 0.0 0.0 -8 -Lattice="6.47 0.0 0.0 0.0 6.47 0.0 0.0 0.0 6.47" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.47646305 stress="-105.74479 0.0 -0.0 0.0 -105.74479 0.0 -0.0 0.0 -105.74479" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.235 0.0 3.235 0.0 -0.0 -0.0 -In 0.0 3.235 3.235 0.0 0.0 0.0 -In 3.235 3.235 0.0 -0.0 0.0 0.0 -P 1.6175 1.6175 4.8525 -0.0 -0.0 -0.0 -P 4.8525 1.6175 1.6175 -0.0 0.0 -0.0 -P 1.6175 4.8525 1.6175 -0.0 -0.0 -0.0 -P 4.8525 4.8525 4.8525 -0.0 -0.0 -0.0 -8 -Lattice="6.48 0.0 0.0 0.0 6.48 0.0 0.0 0.0 6.48" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.3935225 stress="-106.11169 0.0 0.0 0.0 -106.11169 0.0 0.0 0.0 -106.11169" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24 0.0 3.24 0.0 -0.0 -0.0 -In 0.0 3.24 3.24 0.0 -0.0 0.0 -In 3.24 3.24 0.0 0.0 -0.0 0.0 -P 1.62 1.62 4.86 -0.0 0.0 -0.0 -P 4.86 1.62 1.62 -0.0 0.0 -0.0 -P 1.62 4.86 1.62 -0.0 0.0 -0.0 -P 4.86 4.86 4.86 -0.0 0.0 -0.0 -8 -Lattice="6.49 0.0 0.0 0.0 6.49 0.0 0.0 0.0 6.49" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.31009264 stress="-106.19297 0.0 -0.0 0.0 -106.19297 0.0 -0.0 0.0 -106.19297" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.245 0.0 3.245 -0.0 -0.0 0.0 -In 0.0 3.245 3.245 0.0 -0.0 0.0 -In 3.245 3.245 0.0 -0.0 -0.0 -0.0 -P 1.6225 1.6225 4.8675 -0.0 0.0 -0.0 -P 4.8675 1.6225 1.6225 -0.0 0.0 -0.0 -P 1.6225 4.8675 1.6225 -0.0 0.0 -0.0 -P 4.8675 4.8675 4.8675 -0.0 0.0 -0.0 -8 -Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.22614866 stress="-106.53706 0.0 0.0 0.0 -106.53706 0.0 0.0 0.0 -106.53706" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.25 0.0 3.25 0.0 0.0 0.0 -In 0.0 3.25 3.25 -0.0 0.0 0.0 -In 3.25 3.25 0.0 0.0 0.0 -0.0 -P 1.625 1.625 4.875 -0.0 -0.0 -0.0 -P 4.875 1.625 1.625 -0.0 -0.0 -0.0 -P 1.625 4.875 1.625 -0.0 -0.0 -0.0 -P 4.875 4.875 4.875 -0.0 -0.0 -0.0 -8 -Lattice="6.51 0.0 0.0 0.0 6.51 0.0 0.0 0.0 6.51" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.1417472 stress="-106.41284 0.0 -0.0 0.0 -106.41284 -0.0 -0.0 -0.0 -106.41284" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.255 0.0 3.255 0.0 0.0 0.0 -In 0.0 3.255 3.255 0.0 0.0 0.0 -In 3.255 3.255 0.0 0.0 0.0 0.0 -P 1.6275 1.6275 4.8825 -0.0 -0.0 -0.0 -P 4.8825 1.6275 1.6275 -0.0 -0.0 -0.0 -P 1.6275 4.8825 1.6275 -0.0 0.0 -0.0 -P 4.8825 4.8825 4.8825 -0.0 0.0 -0.0 -8 -Lattice="6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.35393013 stress="-126.07367 -0.0 0.0 -0.0 -126.07367 -0.0 0.0 -0.0 -126.07367" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.25 0.0 3.25 -0.0 0.0 -0.0 -In 0.0 3.25 3.25 0.0 -0.0 0.0 -In 3.25 3.25 0.0 -0.0 0.0 0.0 -P 3.25 3.25 3.25 0.0 0.0 -0.0 -P 3.25 0.0 0.0 0.0 0.0 -0.0 -P 0.0 3.25 0.0 -0.0 0.0 -0.0 -P 0.0 0.0 3.25 0.0 0.0 -0.0 -8 -Lattice="6.52 0.0 0.0 0.0 6.52 0.0 0.0 0.0 6.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.05687287 stress="-107.03357 0.0 -0.0 0.0 -107.03357 0.0 -0.0 0.0 -107.03357" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.26 0.0 3.26 -0.0 -0.0 -0.0 -In 0.0 3.26 3.26 -0.0 -0.0 -0.0 -In 3.26 3.26 0.0 -0.0 0.0 -0.0 -P 1.63 1.63 4.89 0.0 0.0 0.0 -P 4.89 1.63 1.63 0.0 0.0 0.0 -P 1.63 4.89 1.63 0.0 0.0 0.0 -P 4.89 4.89 4.89 0.0 0.0 0.0 -8 -Lattice="6.53 0.0 0.0 0.0 6.53 0.0 0.0 0.0 6.53" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.9715572 stress="-107.13021 -0.0 -0.0 -0.0 -107.13021 0.0 -0.0 0.0 -107.13021" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.265 0.0 3.265 -0.0 -0.0 0.0 -In 0.0 3.265 3.265 -0.0 0.0 -0.0 -In 3.265 3.265 0.0 0.0 0.0 -0.0 -P 1.6325 1.6325 4.8975 0.0 -0.0 0.0 -P 4.8975 1.6325 1.6325 0.0 -0.0 0.0 -P 1.6325 4.8975 1.6325 0.0 -0.0 0.0 -P 4.8975 4.8975 4.8975 0.0 -0.0 0.0 -8 -Lattice="6.54 0.0 0.0 0.0 6.54 0.0 0.0 0.0 6.54" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.8858121 stress="-107.33184 -0.0 -0.0 -0.0 -107.33184 0.0 -0.0 0.0 -107.33184" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.27 0.0 3.27 0.0 -0.0 -0.0 -In 0.0 3.27 3.27 -0.0 0.0 0.0 -In 3.27 3.27 0.0 -0.0 0.0 -0.0 -P 1.635 1.635 4.905 0.0 -0.0 -0.0 -P 4.905 1.635 1.635 0.0 -0.0 -0.0 -P 1.635 4.905 1.635 0.0 -0.0 -0.0 -P 4.905 4.905 4.905 0.0 -0.0 -0.0 -8 -Lattice="6.55 0.0 0.0 0.0 6.55 0.0 0.0 0.0 6.55" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.799632 stress="-107.32471 0.0 0.0 0.0 -107.32471 0.0 0.0 0.0 -107.32471" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.275 0.0 3.275 0.0 -0.0 0.0 -In 0.0 3.275 3.275 0.0 -0.0 0.0 -In 3.275 3.275 0.0 0.0 -0.0 0.0 -P 1.6375 1.6375 4.9125 -0.0 0.0 -0.0 -P 4.9125 1.6375 1.6375 -0.0 0.0 -0.0 -P 1.6375 4.9125 1.6375 -0.0 0.0 -0.0 -P 4.9125 4.9125 4.9125 -0.0 0.0 -0.0 -8 -Lattice="6.56 0.0 0.0 0.0 6.56 0.0 0.0 0.0 6.56" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.71307221 stress="-107.92395 0.0 0.0 0.0 -107.92395 -0.0 0.0 -0.0 -107.92395" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.28 0.0 3.28 0.0 0.0 0.0 -In 0.0 3.28 3.28 -0.0 -0.0 -0.0 -In 3.28 3.28 0.0 0.0 -0.0 -0.0 -P 1.64 1.64 4.92 0.0 0.0 0.0 -P 4.92 1.64 1.64 0.0 0.0 0.0 -P 1.64 4.92 1.64 0.0 -0.0 0.0 -P 4.92 4.92 4.92 0.0 -0.0 0.0 -8 -Lattice="6.57 0.0 0.0 0.0 6.57 0.0 0.0 0.0 6.57" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.62612209 stress="-108.06246 0.0 0.0 0.0 -108.06246 -0.0 0.0 -0.0 -108.06246" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.285 0.0 3.285 0.0 -0.0 -0.0 -In 0.0 3.285 3.285 -0.0 0.0 0.0 -In 3.285 3.285 0.0 -0.0 -0.0 0.0 -P 1.6425 1.6425 4.9275 0.0 0.0 0.0 -P 4.9275 1.6425 1.6425 0.0 0.0 0.0 -P 1.6425 4.9275 1.6425 0.0 0.0 0.0 -P 4.9275 4.9275 4.9275 0.0 0.0 0.0 -8 -Lattice="6.58 0.0 0.0 0.0 6.58 0.0 0.0 0.0 6.58" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.53878034 stress="-108.23908 0.0 -0.0 0.0 -108.23908 -0.0 -0.0 -0.0 -108.23908" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.29 0.0 3.29 -0.0 0.0 0.0 -In 0.0 3.29 3.29 -0.0 -0.0 -0.0 -In 3.29 3.29 0.0 0.0 0.0 -0.0 -P 1.645 1.645 4.935 0.0 0.0 0.0 -P 4.935 1.645 1.645 0.0 0.0 0.0 -P 1.645 4.935 1.645 0.0 -0.0 0.0 -P 4.935 4.935 4.935 0.0 0.0 0.0 -8 -Lattice="6.59 0.0 0.0 0.0 6.59 0.0 0.0 0.0 6.59" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.45107583 stress="-108.31095 0.0 -0.0 0.0 -108.31095 0.0 -0.0 0.0 -108.31095" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.295 0.0 3.295 0.0 0.0 0.0 -In 0.0 3.295 3.295 -0.0 0.0 0.0 -In 3.295 3.295 0.0 0.0 -0.0 0.0 -P 1.6475 1.6475 4.9425 -0.0 0.0 -0.0 -P 4.9425 1.6475 1.6475 -0.0 0.0 -0.0 -P 1.6475 4.9425 1.6475 -0.0 0.0 -0.0 -P 4.9425 4.9425 4.9425 -0.0 -0.0 -0.0 -8 -Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.36303293 stress="-108.43745 0.0 -0.0 0.0 -108.43745 0.0 -0.0 0.0 -108.43745" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.3 0.0 3.3 0.0 -0.0 0.0 -In 0.0 3.3 3.3 0.0 0.0 -0.0 -In 3.3 3.3 0.0 0.0 0.0 0.0 -P 1.65 1.65 4.95 -0.0 0.0 -0.0 -P 4.95 1.65 1.65 -0.0 -0.0 -0.0 -P 1.65 4.95 1.65 -0.0 -0.0 -0.0 -P 4.95 4.95 4.95 -0.0 -0.0 -0.0 -8 -Lattice="6.61 0.0 0.0 0.0 6.61 0.0 0.0 0.0 6.61" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.27464647 stress="-108.50243 0.0 0.0 0.0 -108.50243 0.0 0.0 0.0 -108.50243" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.305 0.0 3.305 0.0 -0.0 0.0 -In 0.0 3.305 3.305 -0.0 0.0 -0.0 -In 3.305 3.305 0.0 -0.0 0.0 0.0 -P 1.6525 1.6525 4.9575 -0.0 -0.0 0.0 -P 4.9575 1.6525 1.6525 -0.0 -0.0 0.0 -P 1.6525 4.9575 1.6525 -0.0 0.0 0.0 -P 4.9575 4.9575 4.9575 -0.0 0.0 0.0 -8 -Lattice="6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.35738967 stress="-120.90906 -0.0 0.0 -0.0 -120.90906 0.0 0.0 0.0 -120.90906" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.3 0.0 3.3 0.0 -0.0 0.0 -In 0.0 3.3 3.3 0.0 -0.0 -0.0 -In 3.3 3.3 0.0 0.0 -0.0 0.0 -P 3.3 3.3 3.3 -0.0 -0.0 -0.0 -P 3.3 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.3 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 3.3 -0.0 -0.0 0.0 -8 -Lattice="6.62 0.0 0.0 0.0 6.62 0.0 0.0 0.0 6.62" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.18592693 stress="-108.55956 0.0 0.0 0.0 -108.55956 -0.0 0.0 -0.0 -108.55956" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.31 0.0 3.31 -0.0 0.0 0.0 -In 0.0 3.31 3.31 -0.0 0.0 0.0 -In 3.31 3.31 0.0 0.0 0.0 0.0 -P 1.655 1.655 4.965 -0.0 -0.0 -0.0 -P 4.965 1.655 1.655 0.0 -0.0 -0.0 -P 1.655 4.965 1.655 -0.0 -0.0 -0.0 -P 4.965 4.965 4.965 -0.0 -0.0 -0.0 -8 -Lattice="6.63 0.0 0.0 0.0 6.63 0.0 0.0 0.0 6.63" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.09689499 stress="-108.571 0.0 0.0 0.0 -108.571 0.0 0.0 0.0 -108.571" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.315 0.0 3.315 -0.0 -0.0 -0.0 -In 0.0 3.315 3.315 -0.0 -0.0 0.0 -In 3.315 3.315 0.0 -0.0 0.0 -0.0 -P 1.6575 1.6575 4.9725 0.0 -0.0 0.0 -P 4.9725 1.6575 1.6575 0.0 -0.0 0.0 -P 1.6575 4.9725 1.6575 0.0 -0.0 0.0 -P 4.9725 4.9725 4.9725 0.0 -0.0 0.0 -8 -Lattice="6.64 0.0 0.0 0.0 6.64 0.0 0.0 0.0 6.64" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.00755617 stress="-108.57933 0.0 0.0 0.0 -108.57933 -0.0 0.0 -0.0 -108.57933" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.32 0.0 3.32 -0.0 -0.0 0.0 -In 0.0 3.32 3.32 -0.0 -0.0 -0.0 -In 3.32 3.32 0.0 0.0 0.0 -0.0 -P 1.66 1.66 4.98 0.0 0.0 0.0 -P 4.98 1.66 1.66 0.0 0.0 0.0 -P 1.66 4.98 1.66 0.0 -0.0 0.0 -P 4.98 4.98 4.98 0.0 -0.0 0.0 -8 -Lattice="6.65 0.0 0.0 0.0 6.65 0.0 0.0 0.0 6.65" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.91794704 stress="-108.68729 0.0 -0.0 0.0 -108.68729 -0.0 -0.0 -0.0 -108.68729" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.325 0.0 3.325 -0.0 0.0 -0.0 -In 0.0 3.325 3.325 0.0 -0.0 -0.0 -In 3.325 3.325 0.0 -0.0 -0.0 0.0 -P 1.6625 1.6625 4.9875 0.0 0.0 -0.0 -P 4.9875 1.6625 1.6625 -0.0 0.0 -0.0 -P 1.6625 4.9875 1.6625 -0.0 0.0 -0.0 -P 4.9875 4.9875 4.9875 0.0 -0.0 -0.0 -8 -Lattice="6.66 0.0 0.0 0.0 6.66 0.0 0.0 0.0 6.66" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.82804203 stress="-108.6116 -0.0 -0.0 -0.0 -108.6116 -0.0 -0.0 -0.0 -108.6116" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.33 0.0 3.33 0.0 0.0 -0.0 -In 0.0 3.33 3.33 -0.0 0.0 -0.0 -In 3.33 3.33 0.0 -0.0 0.0 -0.0 -P 1.665 1.665 4.995 0.0 -0.0 0.0 -P 4.995 1.665 1.665 0.0 -0.0 0.0 -P 1.665 4.995 1.665 0.0 -0.0 0.0 -P 4.995 4.995 4.995 0.0 -0.0 0.0 -8 -Lattice="6.67 0.0 0.0 0.0 6.67 0.0 0.0 0.0 6.67" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.73788122 stress="-108.61914 -0.0 -0.0 -0.0 -108.61914 0.0 -0.0 0.0 -108.61914" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.335 0.0 3.335 -0.0 -0.0 0.0 -In 0.0 3.335 3.335 -0.0 0.0 0.0 -In 3.335 3.335 0.0 0.0 0.0 0.0 -P 1.6675 1.6675 5.0025 0.0 -0.0 -0.0 -P 5.0025 1.6675 1.6675 0.0 -0.0 -0.0 -P 1.6675 5.0025 1.6675 0.0 -0.0 -0.0 -P 5.0025 5.0025 5.0025 0.0 -0.0 -0.0 -8 -Lattice="6.68 0.0 0.0 0.0 6.68 0.0 0.0 0.0 6.68" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.64736294 stress="-108.71231 0.0 0.0 0.0 -108.71231 0.0 0.0 0.0 -108.71231" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.34 0.0 3.34 -0.0 0.0 -0.0 -In 0.0 3.34 3.34 0.0 -0.0 0.0 -In 3.34 3.34 0.0 0.0 0.0 -0.0 -P 1.67 1.67 5.01 -0.0 0.0 0.0 -P 5.01 1.67 1.67 -0.0 0.0 0.0 -P 1.67 5.01 1.67 -0.0 0.0 0.0 -P 5.01 5.01 5.01 -0.0 0.0 0.0 -8 -Lattice="6.69 0.0 0.0 0.0 6.69 0.0 0.0 0.0 6.69" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.55659435 stress="-108.66172 0.0 0.0 0.0 -108.66172 -0.0 0.0 -0.0 -108.66172" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.345 0.0 3.345 -0.0 -0.0 0.0 -In 0.0 3.345 3.345 0.0 0.0 -0.0 -In 3.345 3.345 0.0 0.0 0.0 0.0 -P 1.6725 1.6725 5.0175 -0.0 0.0 0.0 -P 5.0175 1.6725 1.6725 -0.0 -0.0 -0.0 -P 1.6725 5.0175 1.6725 -0.0 -0.0 0.0 -P 5.0175 5.0175 5.0175 -0.0 0.0 -0.0 -8 -Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.46561093 stress="-108.57544 -0.0 -0.0 -0.0 -108.57544 0.0 -0.0 0.0 -108.57544" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.35 0.0 3.35 0.0 0.0 -0.0 -In 0.0 3.35 3.35 -0.0 -0.0 0.0 -In 3.35 3.35 0.0 -0.0 0.0 -0.0 -P 1.675 1.675 5.025 0.0 -0.0 0.0 -P 5.025 1.675 1.675 0.0 -0.0 0.0 -P 1.675 5.025 1.675 0.0 -0.0 0.0 -P 5.025 5.025 5.025 0.0 -0.0 0.0 -8 -Lattice="6.71 0.0 0.0 0.0 6.71 0.0 0.0 0.0 6.71" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.3743829 stress="-108.45486 -0.0 -0.0 -0.0 -108.45486 -0.0 -0.0 -0.0 -108.45486" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.355 0.0 3.355 -0.0 -0.0 0.0 -In 0.0 3.355 3.355 -0.0 0.0 0.0 -In 3.355 3.355 0.0 -0.0 0.0 -0.0 -P 1.6775 1.6775 5.0325 0.0 -0.0 0.0 -P 5.0325 1.6775 1.6775 0.0 -0.0 0.0 -P 1.6775 5.0325 1.6775 0.0 -0.0 0.0 -P 5.0325 5.0325 5.0325 0.0 -0.0 0.0 -8 -Lattice="6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.37270755 stress="-115.74117 0.0 0.0 0.0 -115.74117 -0.0 0.0 -0.0 -115.74117" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.35 0.0 3.35 0.0 -0.0 -0.0 -In 0.0 3.35 3.35 0.0 -0.0 -0.0 -In 3.35 3.35 0.0 -0.0 0.0 0.0 -P 3.35 3.35 3.35 0.0 0.0 0.0 -P 3.35 0.0 0.0 0.0 0.0 0.0 -P 0.0 3.35 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.35 0.0 0.0 0.0 -8 -Lattice="6.72 0.0 0.0 0.0 6.72 0.0 0.0 0.0 6.72" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.28297289 stress="-108.37387 0.0 -0.0 0.0 -108.37387 0.0 -0.0 0.0 -108.37387" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.36 0.0 3.36 -0.0 0.0 0.0 -In 0.0 3.36 3.36 -0.0 0.0 -0.0 -In 3.36 3.36 0.0 -0.0 -0.0 -0.0 -P 1.68 1.68 5.04 0.0 0.0 0.0 -P 5.04 1.68 1.68 0.0 -0.0 0.0 -P 1.68 5.04 1.68 0.0 0.0 0.0 -P 5.04 5.04 5.04 0.0 -0.0 0.0 -8 -Lattice="6.73 0.0 0.0 0.0 6.73 0.0 0.0 0.0 6.73" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.19133336 stress="-108.29543 0.0 0.0 0.0 -108.29543 -0.0 0.0 -0.0 -108.29543" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.365 0.0 3.365 -0.0 0.0 0.0 -In 0.0 3.365 3.365 -0.0 -0.0 0.0 -In 3.365 3.365 0.0 0.0 -0.0 0.0 -P 1.6825 1.6825 5.0475 -0.0 -0.0 -0.0 -P 5.0475 1.6825 1.6825 -0.0 -0.0 -0.0 -P 1.6825 5.0475 1.6825 0.0 0.0 -0.0 -P 5.0475 5.0475 5.0475 0.0 -0.0 -0.0 -8 -Lattice="6.74 0.0 0.0 0.0 6.74 0.0 0.0 0.0 6.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.09950342 stress="-108.16068 0.0 0.0 0.0 -108.16068 -0.0 0.0 -0.0 -108.16068" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.37 0.0 3.37 0.0 0.0 0.0 -In 0.0 3.37 3.37 0.0 -0.0 0.0 -In 3.37 3.37 0.0 0.0 0.0 -0.0 -P 1.685 1.685 5.055 -0.0 0.0 -0.0 -P 5.055 1.685 1.685 0.0 -0.0 -0.0 -P 1.685 5.055 1.685 0.0 -0.0 -0.0 -P 5.055 5.055 5.055 -0.0 -0.0 -0.0 -8 -Lattice="6.75 0.0 0.0 0.0 6.75 0.0 0.0 0.0 6.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.00751748 stress="-108.05865 0.0 -0.0 0.0 -108.05865 -0.0 -0.0 -0.0 -108.05865" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.375 0.0 3.375 0.0 -0.0 0.0 -In 0.0 3.375 3.375 -0.0 -0.0 -0.0 -In 3.375 3.375 0.0 0.0 0.0 0.0 -P 1.6875 1.6875 5.0625 -0.0 -0.0 0.0 -P 5.0625 1.6875 1.6875 -0.0 -0.0 0.0 -P 1.6875 5.0625 1.6875 -0.0 -0.0 0.0 -P 5.0625 5.0625 5.0625 -0.0 0.0 0.0 -8 -Lattice="6.76 0.0 0.0 0.0 6.76 0.0 0.0 0.0 6.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.91533251 stress="-107.93666 0.0 0.0 0.0 -107.93666 0.0 0.0 0.0 -107.93666" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.38 0.0 3.38 -0.0 0.0 -0.0 -In 0.0 3.38 3.38 -0.0 0.0 0.0 -In 3.38 3.38 0.0 -0.0 -0.0 -0.0 -P 1.69 1.69 5.07 0.0 -0.0 -0.0 -P 5.07 1.69 1.69 0.0 -0.0 0.0 -P 1.69 5.07 1.69 0.0 -0.0 -0.0 -P 5.07 5.07 5.07 0.0 -0.0 -0.0 -8 -Lattice="6.77 0.0 0.0 0.0 6.77 0.0 0.0 0.0 6.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.82301548 stress="-107.78596 -0.0 0.0 -0.0 -107.78596 -0.0 0.0 -0.0 -107.78596" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.385 0.0 3.385 0.0 -0.0 0.0 -In 0.0 3.385 3.385 0.0 -0.0 0.0 -In 3.385 3.385 0.0 0.0 -0.0 -0.0 -P 1.6925 1.6925 5.0775 -0.0 0.0 -0.0 -P 5.0775 1.6925 1.6925 -0.0 0.0 -0.0 -P 1.6925 5.0775 1.6925 -0.0 0.0 -0.0 -P 5.0775 5.0775 5.0775 -0.0 0.0 -0.0 -8 -Lattice="6.78 0.0 0.0 0.0 6.78 0.0 0.0 0.0 6.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.73053126 stress="-107.65138 0.0 -0.0 0.0 -107.65138 0.0 -0.0 0.0 -107.65138" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.39 0.0 3.39 0.0 -0.0 -0.0 -In 0.0 3.39 3.39 0.0 -0.0 0.0 -In 3.39 3.39 0.0 0.0 -0.0 0.0 -P 1.695 1.695 5.085 -0.0 0.0 -0.0 -P 5.085 1.695 1.695 -0.0 0.0 -0.0 -P 1.695 5.085 1.695 -0.0 0.0 -0.0 -P 5.085 5.085 5.085 -0.0 0.0 -0.0 -8 -Lattice="6.79 0.0 0.0 0.0 6.79 0.0 0.0 0.0 6.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.63790296 stress="-107.45066 0.0 -0.0 0.0 -107.45066 -0.0 -0.0 -0.0 -107.45066" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.395 0.0 3.395 0.0 0.0 -0.0 -In 0.0 3.395 3.395 -0.0 0.0 -0.0 -In 3.395 3.395 0.0 0.0 -0.0 -0.0 -P 1.6975 1.6975 5.0925 -0.0 -0.0 0.0 -P 5.0925 1.6975 1.6975 -0.0 -0.0 0.0 -P 1.6975 5.0925 1.6975 -0.0 -0.0 0.0 -P 5.0925 5.0925 5.0925 -0.0 -0.0 0.0 -8 -Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.54515815 stress="-107.42384 0.0 -0.0 0.0 -107.42384 0.0 -0.0 0.0 -107.42384" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.4 0.0 3.4 -0.0 0.0 0.0 -In 0.0 3.4 3.4 -0.0 0.0 -0.0 -In 3.4 3.4 0.0 0.0 0.0 0.0 -P 1.7 1.7 5.1 0.0 -0.0 0.0 -P 5.1 1.7 1.7 0.0 -0.0 -0.0 -P 1.7 5.1 1.7 0.0 -0.0 -0.0 -P 5.1 5.1 5.1 0.0 -0.0 0.0 -8 -Lattice="6.81 0.0 0.0 0.0 6.81 0.0 0.0 0.0 6.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.45227645 stress="-107.14169 -0.0 0.0 -0.0 -107.14169 -0.0 0.0 -0.0 -107.14169" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.405 0.0 3.405 0.0 -0.0 -0.0 -In 0.0 3.405 3.405 -0.0 -0.0 -0.0 -In 3.405 3.405 0.0 -0.0 0.0 -0.0 -P 1.7025 1.7025 5.1075 -0.0 0.0 0.0 -P 5.1075 1.7025 1.7025 -0.0 0.0 0.0 -P 1.7025 5.1075 1.7025 -0.0 0.0 0.0 -P 5.1075 5.1075 5.1075 -0.0 0.0 0.0 -8 -Lattice="6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.40530829 stress="-109.80328 0.0 -0.0 0.0 -109.80328 0.0 -0.0 0.0 -109.80328" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.4 0.0 3.4 -0.0 -0.0 -0.0 -In 0.0 3.4 3.4 -0.0 -0.0 -0.0 -In 3.4 3.4 0.0 0.0 0.0 0.0 -P 3.4 3.4 3.4 -0.0 0.0 0.0 -P 3.4 0.0 0.0 -0.0 0.0 0.0 -P 0.0 3.4 0.0 0.0 0.0 0.0 -P 0.0 0.0 3.4 0.0 0.0 0.0 -8 -Lattice="6.82 0.0 0.0 0.0 6.82 0.0 0.0 0.0 6.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.35928901 stress="-106.94887 -0.0 0.0 -0.0 -106.94887 -0.0 0.0 -0.0 -106.94887" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.41 0.0 3.41 -0.0 -0.0 -0.0 -In 0.0 3.41 3.41 -0.0 0.0 -0.0 -In 3.41 3.41 0.0 -0.0 -0.0 -0.0 -P 1.705 1.705 5.115 0.0 0.0 0.0 -P 5.115 1.705 1.705 0.0 -0.0 0.0 -P 1.705 5.115 1.705 0.0 0.0 0.0 -P 5.115 5.115 5.115 0.0 -0.0 0.0 -8 -Lattice="6.83 0.0 0.0 0.0 6.83 0.0 0.0 0.0 6.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.26618801 stress="-106.699 -0.0 0.0 -0.0 -106.699 -0.0 0.0 -0.0 -106.699" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.415 0.0 3.415 -0.0 0.0 -0.0 -In 0.0 3.415 3.415 -0.0 0.0 -0.0 -In 3.415 3.415 0.0 0.0 0.0 -0.0 -P 1.7075 1.7075 5.1225 0.0 -0.0 0.0 -P 5.1225 1.7075 1.7075 0.0 -0.0 0.0 -P 1.7075 5.1225 1.7075 0.0 -0.0 0.0 -P 5.1225 5.1225 5.1225 0.0 -0.0 0.0 -8 -Lattice="6.84 0.0 0.0 0.0 6.84 0.0 0.0 0.0 6.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.17302023 stress="-106.48794 0.0 -0.0 0.0 -106.48794 -0.0 -0.0 -0.0 -106.48794" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.42 0.0 3.42 0.0 0.0 -0.0 -In 0.0 3.42 3.42 0.0 -0.0 -0.0 -In 3.42 3.42 0.0 0.0 -0.0 0.0 -P 1.71 1.71 5.13 -0.0 0.0 -0.0 -P 5.13 1.71 1.71 -0.0 0.0 -0.0 -P 1.71 5.13 1.71 -0.0 -0.0 -0.0 -P 5.13 5.13 5.13 -0.0 -0.0 -0.0 -8 -Lattice="6.85 0.0 0.0 0.0 6.85 0.0 0.0 0.0 6.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.07976201 stress="-106.27531 -0.0 0.0 -0.0 -106.27531 -0.0 0.0 -0.0 -106.27531" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.425 0.0 3.425 0.0 -0.0 0.0 -In 0.0 3.425 3.425 0.0 -0.0 0.0 -In 3.425 3.425 0.0 -0.0 -0.0 -0.0 -P 1.7125 1.7125 5.1375 -0.0 -0.0 -0.0 -P 5.1375 1.7125 1.7125 0.0 0.0 -0.0 -P 1.7125 5.1375 1.7125 0.0 0.0 -0.0 -P 5.1375 5.1375 5.1375 -0.0 0.0 0.0 -8 -Lattice="6.86 0.0 0.0 0.0 6.86 0.0 0.0 0.0 6.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.98643212 stress="-106.03263 0.0 0.0 0.0 -106.03263 -0.0 0.0 -0.0 -106.03263" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.43 0.0 3.43 0.0 -0.0 -0.0 -In 0.0 3.43 3.43 0.0 -0.0 -0.0 -In 3.43 3.43 0.0 -0.0 0.0 -0.0 -P 1.715 1.715 5.145 0.0 -0.0 0.0 -P 5.145 1.715 1.715 0.0 -0.0 0.0 -P 1.715 5.145 1.715 0.0 -0.0 0.0 -P 5.145 5.145 5.145 0.0 -0.0 0.0 -8 -Lattice="6.87 0.0 0.0 0.0 6.87 0.0 0.0 0.0 6.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.89303281 stress="-105.79842 0.0 -0.0 0.0 -105.79842 0.0 -0.0 0.0 -105.79842" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.435 0.0 3.435 -0.0 -0.0 0.0 -In 0.0 3.435 3.435 0.0 0.0 0.0 -In 3.435 3.435 0.0 0.0 0.0 0.0 -P 1.7175 1.7175 5.1525 -0.0 -0.0 -0.0 -P 5.1525 1.7175 1.7175 -0.0 -0.0 -0.0 -P 1.7175 5.1525 1.7175 -0.0 -0.0 -0.0 -P 5.1525 5.1525 5.1525 -0.0 -0.0 -0.0 -8 -Lattice="6.88 0.0 0.0 0.0 6.88 0.0 0.0 0.0 6.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.7995724 stress="-105.52792 0.0 0.0 0.0 -105.52792 0.0 0.0 0.0 -105.52792" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.44 0.0 3.44 0.0 0.0 -0.0 -In 0.0 3.44 3.44 0.0 0.0 -0.0 -In 3.44 3.44 0.0 -0.0 -0.0 -0.0 -P 1.72 1.72 5.16 -0.0 0.0 0.0 -P 5.16 1.72 1.72 0.0 -0.0 0.0 -P 1.72 5.16 1.72 -0.0 0.0 -0.0 -P 5.16 5.16 5.16 -0.0 0.0 0.0 -8 -Lattice="6.89 0.0 0.0 0.0 6.89 0.0 0.0 0.0 6.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.70606552 stress="-105.32726 0.0 0.0 0.0 -105.32726 0.0 0.0 0.0 -105.32726" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.445 0.0 3.445 0.0 -0.0 0.0 -In 0.0 3.445 3.445 0.0 -0.0 0.0 -In 3.445 3.445 0.0 0.0 -0.0 0.0 -P 1.7225 1.7225 5.1675 -0.0 0.0 -0.0 -P 5.1675 1.7225 1.7225 -0.0 0.0 -0.0 -P 1.7225 5.1675 1.7225 -0.0 0.0 -0.0 -P 5.1675 5.1675 5.1675 -0.0 0.0 -0.0 -8 -Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.61253519 stress="-104.97663 0.0 -0.0 0.0 -104.97663 -0.0 -0.0 -0.0 -104.97663" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.45 0.0 3.45 0.0 0.0 0.0 -In 0.0 3.45 3.45 -0.0 -0.0 -0.0 -In 3.45 3.45 0.0 0.0 0.0 0.0 -P 1.725 1.725 5.175 -0.0 0.0 -0.0 -P 5.175 1.725 1.725 -0.0 -0.0 -0.0 -P 1.725 5.175 1.725 -0.0 0.0 -0.0 -P 5.175 5.175 5.175 -0.0 -0.0 0.0 -8 -Lattice="6.91 0.0 0.0 0.0 6.91 0.0 0.0 0.0 6.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.51893479 stress="-104.75835 -0.0 0.0 -0.0 -104.75835 -0.0 0.0 -0.0 -104.75835" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.455 0.0 3.455 -0.0 0.0 -0.0 -In 0.0 3.455 3.455 -0.0 0.0 0.0 -In 3.455 3.455 0.0 -0.0 -0.0 -0.0 -P 1.7275 1.7275 5.1825 -0.0 -0.0 0.0 -P 5.1825 1.7275 1.7275 0.0 -0.0 0.0 -P 1.7275 5.1825 1.7275 0.0 -0.0 0.0 -P 5.1825 5.1825 5.1825 0.0 0.0 0.0 -8 -Lattice="6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.46097964 stress="-103.77268 0.0 0.0 0.0 -103.77268 -0.0 0.0 -0.0 -103.77268" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.45 0.0 3.45 -0.0 -0.0 0.0 -In 0.0 3.45 3.45 -0.0 0.0 0.0 -In 3.45 3.45 0.0 -0.0 0.0 -0.0 -P 3.45 3.45 3.45 -0.0 0.0 -0.0 -P 3.45 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 3.45 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 3.45 0.0 0.0 -0.0 -8 -Lattice="6.92 0.0 0.0 0.0 6.92 0.0 0.0 0.0 6.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.4253319 stress="-104.64127 0.0 -0.0 0.0 -104.64127 0.0 -0.0 0.0 -104.64127" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.46 0.0 3.46 -0.0 -0.0 0.0 -In 0.0 3.46 3.46 0.0 -0.0 0.0 -In 3.46 3.46 0.0 0.0 0.0 0.0 -P 1.73 1.73 5.19 -0.0 0.0 -0.0 -P 5.19 1.73 1.73 -0.0 0.0 -0.0 -P 1.73 5.19 1.73 -0.0 0.0 -0.0 -P 5.19 5.19 5.19 -0.0 0.0 -0.0 -8 -Lattice="6.93 0.0 0.0 0.0 6.93 0.0 0.0 0.0 6.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.33169244 stress="-104.24059 0.0 -0.0 0.0 -104.24059 0.0 -0.0 0.0 -104.24059" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.465 0.0 3.465 0.0 -0.0 0.0 -In 0.0 3.465 3.465 0.0 -0.0 0.0 -In 3.465 3.465 0.0 0.0 -0.0 -0.0 -P 1.7325 1.7325 5.1975 -0.0 0.0 -0.0 -P 5.1975 1.7325 1.7325 -0.0 0.0 -0.0 -P 1.7325 5.1975 1.7325 -0.0 0.0 -0.0 -P 5.1975 5.1975 5.1975 -0.0 0.0 -0.0 -8 -Lattice="6.94 0.0 0.0 0.0 6.94 0.0 0.0 0.0 6.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.23803137 stress="-103.93324 0.0 0.0 0.0 -103.93324 -0.0 0.0 -0.0 -103.93324" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.47 0.0 3.47 -0.0 0.0 -0.0 -In 0.0 3.47 3.47 -0.0 0.0 -0.0 -In 3.47 3.47 0.0 0.0 0.0 0.0 -P 1.735 1.735 5.205 0.0 -0.0 0.0 -P 5.205 1.735 1.735 -0.0 -0.0 0.0 -P 1.735 5.205 1.735 -0.0 -0.0 0.0 -P 5.205 5.205 5.205 -0.0 -0.0 -0.0 -8 -Lattice="6.95 0.0 0.0 0.0 6.95 0.0 0.0 0.0 6.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.14436083 stress="-103.64428 0.0 -0.0 0.0 -103.64428 0.0 -0.0 0.0 -103.64428" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.475 0.0 3.475 -0.0 -0.0 0.0 -In 0.0 3.475 3.475 0.0 -0.0 -0.0 -In 3.475 3.475 0.0 -0.0 0.0 0.0 -P 1.7375 1.7375 5.2125 0.0 -0.0 -0.0 -P 5.2125 1.7375 1.7375 0.0 -0.0 -0.0 -P 1.7375 5.2125 1.7375 0.0 -0.0 -0.0 -P 5.2125 5.2125 5.2125 0.0 -0.0 0.0 -8 -Lattice="6.96 0.0 0.0 0.0 6.96 0.0 0.0 0.0 6.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.05068709 stress="-103.44987 0.0 0.0 0.0 -103.44987 0.0 0.0 0.0 -103.44987" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.48 0.0 3.48 -0.0 0.0 0.0 -In 0.0 3.48 3.48 -0.0 0.0 0.0 -In 3.48 3.48 0.0 0.0 -0.0 0.0 -P 1.74 1.74 5.22 -0.0 -0.0 -0.0 -P 5.22 1.74 1.74 -0.0 0.0 -0.0 -P 1.74 5.22 1.74 -0.0 -0.0 -0.0 -P 5.22 5.22 5.22 -0.0 0.0 -0.0 -8 -Lattice="6.97 0.0 0.0 0.0 6.97 0.0 0.0 0.0 6.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.95700452 stress="-102.99688 0.0 0.0 0.0 -102.99688 0.0 0.0 0.0 -102.99688" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.485 0.0 3.485 0.0 -0.0 0.0 -In 0.0 3.485 3.485 0.0 -0.0 0.0 -In 3.485 3.485 0.0 0.0 -0.0 0.0 -P 1.7425 1.7425 5.2275 -0.0 0.0 -0.0 -P 5.2275 1.7425 1.7425 -0.0 0.0 -0.0 -P 1.7425 5.2275 1.7425 -0.0 0.0 -0.0 -P 5.2275 5.2275 5.2275 -0.0 0.0 -0.0 -8 -Lattice="6.98 0.0 0.0 0.0 6.98 0.0 0.0 0.0 6.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.86332188 stress="-102.75477 -0.0 -0.0 -0.0 -102.75477 0.0 -0.0 0.0 -102.75477" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.49 0.0 3.49 0.0 -0.0 0.0 -In 0.0 3.49 3.49 0.0 -0.0 0.0 -In 3.49 3.49 0.0 -0.0 -0.0 0.0 -P 1.745 1.745 5.235 -0.0 0.0 -0.0 -P 5.235 1.745 1.745 -0.0 0.0 -0.0 -P 1.745 5.235 1.745 -0.0 0.0 -0.0 -P 5.235 5.235 5.235 -0.0 0.0 -0.0 -8 -Lattice="6.99 0.0 0.0 0.0 6.99 0.0 0.0 0.0 6.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.7696645 stress="-102.54863 0.0 0.0 0.0 -102.54863 -0.0 0.0 -0.0 -102.54863" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.495 0.0 3.495 -0.0 -0.0 -0.0 -In 0.0 3.495 3.495 -0.0 -0.0 -0.0 -In 3.495 3.495 0.0 -0.0 0.0 -0.0 -P 1.7475 1.7475 5.2425 0.0 -0.0 0.0 -P 5.2425 1.7475 1.7475 0.0 -0.0 0.0 -P 1.7475 5.2425 1.7475 0.0 -0.0 0.0 -P 5.2425 5.2425 5.2425 0.0 -0.0 0.0 -8 -Lattice="4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.89948088 stress="2325.4368 0.0 0.0 0.0 2325.4368 -0.0 0.0 -0.0 2325.4368" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.2 0.0 2.2 -0.0 0.0 0.0 -In 0.0 2.2 2.2 0.0 -0.0 0.0 -In 2.2 2.2 0.0 -0.0 -0.0 -0.0 -P 2.2 2.2 2.2 0.0 0.0 0.0 -P 2.2 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.2 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.2 -0.0 0.0 0.0 -8 -Lattice="4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.49028692 stress="1790.78521 -0.0 -0.0 -0.0 1790.78521 -0.0 -0.0 -0.0 1790.78521" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.25 0.0 2.25 0.0 0.0 0.0 -In 0.0 2.25 2.25 0.0 -0.0 0.0 -In 2.25 2.25 0.0 -0.0 -0.0 -0.0 -P 2.25 2.25 2.25 0.0 0.0 0.0 -P 2.25 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.25 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.25 0.0 0.0 0.0 -8 -Lattice="4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.57465163 stress="1364.971 -0.0 -0.0 -0.0 1364.971 -0.0 -0.0 -0.0 1364.971" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.3 0.0 2.3 0.0 -0.0 0.0 -In 0.0 2.3 2.3 0.0 -0.0 -0.0 -In 2.3 2.3 0.0 -0.0 0.0 -0.0 -P 2.3 2.3 2.3 -0.0 -0.0 -0.0 -P 2.3 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 2.3 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 2.3 -0.0 -0.0 -0.0 -8 -Lattice="4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.39183412 stress="1027.9616 0.0 -0.0 0.0 1027.9616 -0.0 -0.0 -0.0 1027.9616" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.35 0.0 2.35 0.0 -0.0 -0.0 -In 0.0 2.35 2.35 -0.0 0.0 -0.0 -In 2.35 2.35 0.0 0.0 -0.0 -0.0 -P 2.35 2.35 2.35 0.0 -0.0 0.0 -P 2.35 0.0 0.0 0.0 0.0 0.0 -P 0.0 2.35 0.0 0.0 0.0 0.0 -P 0.0 0.0 2.35 0.0 0.0 0.0 -8 -Lattice="4.74 0.0 0.0 0.0 4.74 0.0 0.0 0.0 4.74" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.10117778 stress="1736.316 -0.0 0.0 -0.0 1736.316 -0.0 0.0 -0.0 1736.316" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.37 0.0 2.37 -0.0 0.0 -0.0 -In 0.0 2.37 2.37 -0.0 0.0 -0.0 -In 2.37 2.37 0.0 -0.0 -0.0 -0.0 -P 1.185 1.185 3.555 0.0 0.0 0.0 -P 3.555 1.185 1.185 0.0 0.0 0.0 -P 1.185 3.555 1.185 0.0 0.0 0.0 -P 3.555 3.555 3.555 0.0 0.0 0.0 -8 -Lattice="4.75 0.0 0.0 0.0 4.75 0.0 0.0 0.0 4.75" Properties=species:S:1:pos:R:3:forces:R:3 energy=-10.82503199 stress="1695.57175 -0.0 -0.0 -0.0 1695.57175 0.0 -0.0 0.0 1695.57175" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.375 0.0 2.375 0.0 0.0 -0.0 -In 0.0 2.375 2.375 -0.0 -0.0 -0.0 -In 2.375 2.375 0.0 -0.0 -0.0 0.0 -P 1.1875 1.1875 3.5625 0.0 0.0 0.0 -P 3.5625 1.1875 1.1875 0.0 0.0 0.0 -P 1.1875 3.5625 1.1875 0.0 0.0 0.0 -P 3.5625 3.5625 3.5625 0.0 0.0 0.0 -8 -Lattice="4.76 0.0 0.0 0.0 4.76 0.0 0.0 0.0 4.76" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.53495144 stress="1656.96463 -0.0 0.0 -0.0 1656.96463 -0.0 0.0 -0.0 1656.96463" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.38 0.0 2.38 0.0 -0.0 0.0 -In 0.0 2.38 2.38 0.0 0.0 0.0 -In 2.38 2.38 0.0 0.0 0.0 0.0 -P 1.19 1.19 3.57 -0.0 -0.0 -0.0 -P 3.57 1.19 1.19 -0.0 -0.0 -0.0 -P 1.19 3.57 1.19 -0.0 -0.0 -0.0 -P 3.57 3.57 3.57 -0.0 -0.0 -0.0 -8 -Lattice="4.77 0.0 0.0 0.0 4.77 0.0 0.0 0.0 4.77" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.23116604 stress="1616.85594 -0.0 0.0 -0.0 1616.85594 -0.0 0.0 -0.0 1616.85594" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.385 0.0 2.385 0.0 -0.0 0.0 -In 0.0 2.385 2.385 -0.0 -0.0 0.0 -In 2.385 2.385 0.0 0.0 -0.0 0.0 -P 1.1925 1.1925 3.5775 -0.0 0.0 -0.0 -P 3.5775 1.1925 1.1925 -0.0 0.0 -0.0 -P 1.1925 3.5775 1.1925 -0.0 0.0 -0.0 -P 3.5775 3.5775 3.5775 -0.0 0.0 -0.0 -8 -Lattice="4.78 0.0 0.0 0.0 4.78 0.0 0.0 0.0 4.78" Properties=species:S:1:pos:R:3:forces:R:3 energy=-12.91385694 stress="1579.0655 -0.0 0.0 -0.0 1579.0655 -0.0 0.0 -0.0 1579.0655" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.39 0.0 2.39 -0.0 -0.0 0.0 -In 0.0 2.39 2.39 0.0 -0.0 -0.0 -In 2.39 2.39 0.0 0.0 0.0 -0.0 -P 1.195 1.195 3.585 -0.0 0.0 0.0 -P 3.585 1.195 1.195 -0.0 0.0 0.0 -P 1.195 3.585 1.195 -0.0 0.0 0.0 -P 3.585 3.585 3.585 -0.0 0.0 0.0 -8 -Lattice="4.79 0.0 0.0 0.0 4.79 0.0 0.0 0.0 4.79" Properties=species:S:1:pos:R:3:forces:R:3 energy=-13.58325688 stress="1542.42537 0.0 0.0 0.0 1542.42537 -0.0 0.0 -0.0 1542.42537" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.395 0.0 2.395 0.0 -0.0 -0.0 -In 0.0 2.395 2.395 0.0 0.0 0.0 -In 2.395 2.395 0.0 -0.0 -0.0 0.0 -P 1.1975 1.1975 3.5925 -0.0 -0.0 -0.0 -P 3.5925 1.1975 1.1975 -0.0 0.0 -0.0 -P 1.1975 3.5925 1.1975 -0.0 0.0 -0.0 -P 3.5925 3.5925 3.5925 0.0 -0.0 -0.0 -8 -Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.23951689 stress="1505.41297 0.0 0.0 0.0 1505.41297 0.0 0.0 0.0 1505.41297" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.4 0.0 2.4 0.0 -0.0 0.0 -In 0.0 2.4 2.4 0.0 -0.0 -0.0 -In 2.4 2.4 0.0 0.0 0.0 0.0 -P 1.2 1.2 3.6 -0.0 0.0 -0.0 -P 3.6 1.2 1.2 -0.0 0.0 -0.0 -P 1.2 3.6 1.2 -0.0 0.0 -0.0 -P 3.6 3.6 3.6 -0.0 0.0 -0.0 -8 -Lattice="4.81 0.0 0.0 0.0 4.81 0.0 0.0 0.0 4.81" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14.88293767 stress="1469.36275 -0.0 -0.0 -0.0 1469.36275 0.0 -0.0 0.0 1469.36275" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.405 0.0 2.405 0.0 -0.0 0.0 -In 0.0 2.405 2.405 -0.0 0.0 0.0 -In 2.405 2.405 0.0 0.0 0.0 0.0 -P 1.2025 1.2025 3.6075 -0.0 -0.0 -0.0 -P 3.6075 1.2025 1.2025 -0.0 0.0 -0.0 -P 1.2025 3.6075 1.2025 -0.0 -0.0 -0.0 -P 3.6075 3.6075 3.6075 -0.0 -0.0 -0.0 -8 -Lattice="4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.14301897 stress="759.11384 0.0 -0.0 0.0 759.11384 -0.0 -0.0 -0.0 759.11384" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.4 0.0 2.4 0.0 -0.0 -0.0 -In 0.0 2.4 2.4 0.0 -0.0 0.0 -In 2.4 2.4 0.0 -0.0 0.0 0.0 -P 2.4 2.4 2.4 0.0 0.0 -0.0 -P 2.4 0.0 0.0 0.0 -0.0 0.0 -P 0.0 2.4 0.0 0.0 -0.0 0.0 -P 0.0 0.0 2.4 0.0 0.0 0.0 -8 -Lattice="4.82 0.0 0.0 0.0 4.82 0.0 0.0 0.0 4.82" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.51365959 stress="1434.13966 0.0 0.0 0.0 1434.13966 -0.0 0.0 -0.0 1434.13966" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.41 0.0 2.41 0.0 0.0 0.0 -In 0.0 2.41 2.41 0.0 -0.0 0.0 -In 2.41 2.41 0.0 0.0 0.0 0.0 -P 1.205 1.205 3.615 -0.0 -0.0 -0.0 -P 3.615 1.205 1.205 -0.0 0.0 -0.0 -P 1.205 3.615 1.205 -0.0 -0.0 -0.0 -P 3.615 3.615 3.615 -0.0 -0.0 -0.0 -8 -Lattice="4.83 0.0 0.0 0.0 4.83 0.0 0.0 0.0 4.83" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.13191396 stress="1400.69923 0.0 0.0 0.0 1400.69923 0.0 0.0 0.0 1400.69923" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.415 0.0 2.415 0.0 0.0 -0.0 -In 0.0 2.415 2.415 -0.0 0.0 0.0 -In 2.415 2.415 0.0 0.0 -0.0 0.0 -P 1.2075 1.2075 3.6225 0.0 -0.0 0.0 -P 3.6225 1.2075 1.2075 0.0 -0.0 0.0 -P 1.2075 3.6225 1.2075 0.0 -0.0 0.0 -P 3.6225 3.6225 3.6225 0.0 -0.0 0.0 -8 -Lattice="4.84 0.0 0.0 0.0 4.84 0.0 0.0 0.0 4.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.7378373 stress="1366.95257 0.0 0.0 0.0 1366.95257 0.0 0.0 0.0 1366.95257" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.42 0.0 2.42 0.0 -0.0 0.0 -In 0.0 2.42 2.42 0.0 -0.0 0.0 -In 2.42 2.42 0.0 -0.0 0.0 -0.0 -P 1.21 1.21 3.63 -0.0 -0.0 -0.0 -P 3.63 1.21 1.21 -0.0 -0.0 -0.0 -P 1.21 3.63 1.21 -0.0 0.0 -0.0 -P 3.63 3.63 3.63 -0.0 -0.0 -0.0 -8 -Lattice="4.85 0.0 0.0 0.0 4.85 0.0 0.0 0.0 4.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.33167358 stress="1333.66145 0.0 -0.0 0.0 1333.66145 -0.0 -0.0 -0.0 1333.66145" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.425 0.0 2.425 -0.0 -0.0 0.0 -In 0.0 2.425 2.425 -0.0 0.0 -0.0 -In 2.425 2.425 0.0 0.0 -0.0 0.0 -P 1.2125 1.2125 3.6375 0.0 -0.0 -0.0 -P 3.6375 1.2125 1.2125 0.0 0.0 -0.0 -P 1.2125 3.6375 1.2125 0.0 0.0 0.0 -P 3.6375 3.6375 3.6375 0.0 0.0 -0.0 -8 -Lattice="4.86 0.0 0.0 0.0 4.86 0.0 0.0 0.0 4.86" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.91364266 stress="1301.28304 0.0 0.0 0.0 1301.28304 -0.0 0.0 -0.0 1301.28304" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.43 0.0 2.43 0.0 -0.0 0.0 -In 0.0 2.43 2.43 0.0 0.0 0.0 -In 2.43 2.43 0.0 0.0 0.0 -0.0 -P 1.215 1.215 3.645 -0.0 -0.0 -0.0 -P 3.645 1.215 1.215 -0.0 -0.0 -0.0 -P 1.215 3.645 1.215 -0.0 -0.0 -0.0 -P 3.645 3.645 3.645 -0.0 -0.0 -0.0 -8 -Lattice="4.87 0.0 0.0 0.0 4.87 0.0 0.0 0.0 4.87" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48381583 stress="1270.22011 0.0 -0.0 0.0 1270.22011 0.0 -0.0 0.0 1270.22011" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.435 0.0 2.435 -0.0 -0.0 0.0 -In 0.0 2.435 2.435 0.0 -0.0 0.0 -In 2.435 2.435 0.0 -0.0 0.0 -0.0 -P 1.2175 1.2175 3.6525 -0.0 -0.0 -0.0 -P 3.6525 1.2175 1.2175 0.0 -0.0 -0.0 -P 1.2175 3.6525 1.2175 0.0 -0.0 -0.0 -P 3.6525 3.6525 3.6525 -0.0 -0.0 -0.0 -8 -Lattice="4.88 0.0 0.0 0.0 4.88 0.0 0.0 0.0 4.88" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.04244391 stress="1240.24126 0.0 0.0 0.0 1240.24126 -0.0 0.0 -0.0 1240.24126" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.44 0.0 2.44 -0.0 -0.0 0.0 -In 0.0 2.44 2.44 -0.0 0.0 0.0 -In 2.44 2.44 0.0 0.0 0.0 -0.0 -P 1.22 1.22 3.66 -0.0 -0.0 0.0 -P 3.66 1.22 1.22 -0.0 -0.0 0.0 -P 1.22 3.66 1.22 -0.0 -0.0 0.0 -P 3.66 3.66 3.66 -0.0 -0.0 0.0 -8 -Lattice="4.89 0.0 0.0 0.0 4.89 0.0 0.0 0.0 4.89" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.58971605 stress="1208.68384 0.0 -0.0 0.0 1208.68384 0.0 -0.0 0.0 1208.68384" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.445 0.0 2.445 -0.0 -0.0 -0.0 -In 0.0 2.445 2.445 0.0 -0.0 -0.0 -In 2.445 2.445 0.0 0.0 0.0 -0.0 -P 1.2225 1.2225 3.6675 0.0 0.0 0.0 -P 3.6675 1.2225 1.2225 0.0 0.0 0.0 -P 1.2225 3.6675 1.2225 0.0 0.0 0.0 -P 3.6675 3.6675 3.6675 0.0 0.0 0.0 -8 -Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.12573781 stress="1179.68383 0.0 0.0 0.0 1179.68383 -0.0 0.0 -0.0 1179.68383" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.45 0.0 2.45 0.0 0.0 0.0 -In 0.0 2.45 2.45 0.0 -0.0 0.0 -In 2.45 2.45 0.0 0.0 -0.0 0.0 -P 1.225 1.225 3.675 -0.0 0.0 -0.0 -P 3.675 1.225 1.225 -0.0 0.0 -0.0 -P 1.225 3.675 1.225 -0.0 0.0 -0.0 -P 3.675 3.675 3.675 -0.0 0.0 -0.0 -8 -Lattice="4.91 0.0 0.0 0.0 4.91 0.0 0.0 0.0 4.91" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.6507896 stress="1150.13539 -0.0 -0.0 -0.0 1150.13539 -0.0 -0.0 -0.0 1150.13539" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.455 0.0 2.455 0.0 -0.0 -0.0 -In 0.0 2.455 2.455 0.0 0.0 -0.0 -In 2.455 2.455 0.0 -0.0 -0.0 0.0 -P 1.2275 1.2275 3.6825 0.0 0.0 0.0 -P 3.6825 1.2275 1.2275 0.0 0.0 0.0 -P 1.2275 3.6825 1.2275 0.0 0.0 0.0 -P 3.6825 3.6825 3.6825 0.0 0.0 0.0 -8 -Lattice="4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.00130598 stress="547.10169 -0.0 -0.0 -0.0 547.10169 -0.0 -0.0 -0.0 547.10169" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.45 0.0 2.45 0.0 -0.0 -0.0 -In 0.0 2.45 2.45 0.0 0.0 0.0 -In 2.45 2.45 0.0 -0.0 -0.0 0.0 -P 2.45 2.45 2.45 -0.0 -0.0 -0.0 -P 2.45 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 2.45 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 2.45 -0.0 0.0 -0.0 -8 -Lattice="4.92 0.0 0.0 0.0 4.92 0.0 0.0 0.0 4.92" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.16497388 stress="1122.85368 -0.0 0.0 -0.0 1122.85368 -0.0 0.0 -0.0 1122.85368" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.46 0.0 2.46 -0.0 0.0 0.0 -In 0.0 2.46 2.46 -0.0 0.0 -0.0 -In 2.46 2.46 0.0 -0.0 -0.0 0.0 -P 1.23 1.23 3.69 -0.0 -0.0 -0.0 -P 3.69 1.23 1.23 -0.0 -0.0 -0.0 -P 1.23 3.69 1.23 -0.0 -0.0 -0.0 -P 3.69 3.69 3.69 -0.0 -0.0 -0.0 -8 -Lattice="4.93 0.0 0.0 0.0 4.93 0.0 0.0 0.0 4.93" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.66845698 stress="1094.40583 -0.0 0.0 -0.0 1094.40583 -0.0 0.0 -0.0 1094.40583" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.465 0.0 2.465 -0.0 0.0 -0.0 -In 0.0 2.465 2.465 -0.0 0.0 -0.0 -In 2.465 2.465 0.0 -0.0 -0.0 -0.0 -P 1.2325 1.2325 3.6975 0.0 -0.0 0.0 -P 3.6975 1.2325 1.2325 0.0 -0.0 0.0 -P 1.2325 3.6975 1.2325 0.0 -0.0 0.0 -P 3.6975 3.6975 3.6975 0.0 -0.0 0.0 -8 -Lattice="4.94 0.0 0.0 0.0 4.94 0.0 0.0 0.0 4.94" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.16144572 stress="1066.86285 0.0 -0.0 0.0 1066.86285 -0.0 -0.0 -0.0 1066.86285" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.47 0.0 2.47 -0.0 -0.0 -0.0 -In 0.0 2.47 2.47 -0.0 0.0 -0.0 -In 2.47 2.47 0.0 -0.0 0.0 -0.0 -P 1.235 1.235 3.705 0.0 -0.0 0.0 -P 3.705 1.235 1.235 0.0 0.0 0.0 -P 1.235 3.705 1.235 0.0 0.0 0.0 -P 3.705 3.705 3.705 0.0 -0.0 0.0 -8 -Lattice="4.95 0.0 0.0 0.0 4.95 0.0 0.0 0.0 4.95" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.64405994 stress="1040.26986 -0.0 0.0 -0.0 1040.26986 0.0 0.0 0.0 1040.26986" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.475 0.0 2.475 -0.0 -0.0 0.0 -In 0.0 2.475 2.475 0.0 0.0 -0.0 -In 2.475 2.475 0.0 -0.0 -0.0 -0.0 -P 1.2375 1.2375 3.7125 -0.0 0.0 0.0 -P 3.7125 1.2375 1.2375 0.0 0.0 0.0 -P 1.2375 3.7125 1.2375 0.0 0.0 0.0 -P 3.7125 3.7125 3.7125 -0.0 -0.0 0.0 -8 -Lattice="4.96 0.0 0.0 0.0 4.96 0.0 0.0 0.0 4.96" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.1164565 stress="1013.83682 0.0 0.0 0.0 1013.83682 -0.0 0.0 -0.0 1013.83682" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.48 0.0 2.48 0.0 -0.0 0.0 -In 0.0 2.48 2.48 0.0 -0.0 -0.0 -In 2.48 2.48 0.0 0.0 -0.0 -0.0 -P 1.24 1.24 3.72 0.0 0.0 0.0 -P 3.72 1.24 1.24 -0.0 0.0 -0.0 -P 1.24 3.72 1.24 -0.0 0.0 -0.0 -P 3.72 3.72 3.72 -0.0 0.0 -0.0 -8 -Lattice="4.97 0.0 0.0 0.0 4.97 0.0 0.0 0.0 4.97" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.5788357 stress="988.63604 -0.0 0.0 -0.0 988.63604 0.0 0.0 0.0 988.63604" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.485 0.0 2.485 0.0 -0.0 0.0 -In 0.0 2.485 2.485 0.0 -0.0 0.0 -In 2.485 2.485 0.0 -0.0 -0.0 -0.0 -P 1.2425 1.2425 3.7275 0.0 0.0 -0.0 -P 3.7275 1.2425 1.2425 -0.0 0.0 -0.0 -P 1.2425 3.7275 1.2425 -0.0 0.0 -0.0 -P 3.7275 3.7275 3.7275 0.0 0.0 -0.0 -8 -Lattice="4.98 0.0 0.0 0.0 4.98 0.0 0.0 0.0 4.98" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.0313324 stress="962.986 -0.0 -0.0 -0.0 962.986 0.0 -0.0 0.0 962.986" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.49 0.0 2.49 0.0 0.0 0.0 -In 0.0 2.49 2.49 -0.0 0.0 0.0 -In 2.49 2.49 0.0 0.0 -0.0 0.0 -P 1.245 1.245 3.735 -0.0 -0.0 -0.0 -P 3.735 1.245 1.245 -0.0 0.0 -0.0 -P 1.245 3.735 1.245 -0.0 -0.0 -0.0 -P 3.735 3.735 3.735 -0.0 -0.0 -0.0 -8 -Lattice="4.99 0.0 0.0 0.0 4.99 0.0 0.0 0.0 4.99" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.47411204 stress="938.34416 0.0 -0.0 0.0 938.34416 0.0 -0.0 0.0 938.34416" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.495 0.0 2.495 -0.0 0.0 0.0 -In 0.0 2.495 2.495 -0.0 -0.0 -0.0 -In 2.495 2.495 0.0 0.0 0.0 -0.0 -P 1.2475 1.2475 3.7425 0.0 -0.0 0.0 -P 3.7425 1.2475 1.2475 0.0 -0.0 0.0 -P 1.2475 3.7425 1.2475 0.0 -0.0 0.0 -P 3.7425 3.7425 3.7425 0.0 -0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz b/examples/PACKAGES/pod/InP/XYZ/Shear.xyz deleted file mode 100644 index 71ff7ddfc1..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Shear.xyz +++ /dev/null @@ -1,3460 +0,0 @@ -8 -Lattice="5.85 5.8511 0.143421197 0.0 5.85 0.687108912 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.80095971 stress="604.24409 1.57599 162.16414 1.57599 -49.76964 -11.23143 162.16414 -11.23143 484.30139" pbc="T T T" -In 0.0 0.0 0.0 -5.001702 0.053334 -11.266622 -In 2.925 2.92555 2.99671 -5.001702 0.053334 -11.266622 -In 0.0 2.925 3.26855 -5.001702 0.053334 -11.266622 -In 2.925 5.85055 0.41527 -5.001702 0.053334 -11.266622 -P 1.4625 2.92528 4.59513 5.001702 -0.053334 11.266622 -P 4.3875 5.85082 1.74184 5.001702 -0.053334 11.266622 -P 1.4625 5.85027 2.01369 5.001702 -0.053334 11.266622 -P 4.3875 8.77582 5.0104 5.001702 -0.053334 11.266622 -8 -Lattice="5.85 5.8511 0.378650316 0.0 5.85 0.54397952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68039145 stress="567.82953 0.48856 48.918 0.48856 -50.19536 -7.36953 48.918 -7.36953 480.22975" pbc="T T T" -In 0.0 0.0 0.0 -1.498578 0.032541 -10.896329 -In 2.925 2.92555 3.11433 -1.498578 0.032541 -10.896329 -In 0.0 2.925 3.19699 -1.498578 0.032541 -10.896329 -In 2.925 5.85055 0.46131 -1.498578 0.032541 -10.896329 -P 1.4625 2.92528 4.61816 1.498578 -0.032541 10.896329 -P 4.3875 5.85082 1.88248 1.498578 -0.032541 10.896329 -P 1.4625 5.85027 1.96515 1.498578 -0.032541 10.896329 -P 4.3875 8.77582 5.07947 1.498578 -0.032541 10.896329 -8 -Lattice="5.85 5.8511 0.49106365 0.0 5.85 0.37656306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74847294 stress="567.18743 -0.06981 -33.71278 -0.06981 -51.69193 -5.14927 -33.71278 -5.14927 478.84838" pbc="T T T" -In 0.0 0.0 0.0 1.036124 0.02564 -10.865257 -In 2.925 2.92555 3.17053 1.036124 0.02564 -10.865257 -In 0.0 2.925 3.11328 1.036124 0.02564 -10.865257 -In 2.925 5.85055 0.43381 1.036124 0.02564 -10.865257 -P 1.4625 2.92528 4.60441 -1.036124 -0.02564 10.865257 -P 4.3875 5.85082 1.92494 -1.036124 -0.02564 10.865257 -P 1.4625 5.85027 1.86769 -1.036124 -0.02564 10.865257 -P 4.3875 8.77582 5.03822 -1.036124 -0.02564 10.865257 -8 -Lattice="5.85 5.8511 0.396062038 0.0 5.85 0.178417331 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66050137 stress="572.98635 -0.08213 -63.95697 -0.08213 -53.06257 -2.66026 -63.95697 -2.66026 478.24224" pbc="T T T" -In 0.0 0.0 0.0 1.972023 0.014845 -10.906473 -In 2.925 2.92555 3.12303 1.972023 0.014845 -10.906473 -In 0.0 2.925 3.01421 1.972023 0.014845 -10.906473 -In 2.925 5.85055 0.28724 1.972023 0.014845 -10.906473 -P 1.4625 2.92528 4.53112 -1.972023 -0.014845 10.906473 -P 4.3875 5.85082 1.80415 -1.972023 -0.014845 10.906473 -P 1.4625 5.85027 1.69533 -1.972023 -0.014845 10.906473 -P 4.3875 8.77582 4.81836 -1.972023 -0.014845 10.906473 -8 -Lattice="5.85 5.8511 0.637253448 0.0 5.85 0.04847952 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72226746 stress="615.86193 -0.01174 -174.07785 -0.01174 -55.32225 -0.82696 -174.07785 -0.82696 481.18721" pbc="T T T" -In 0.0 0.0 0.0 5.424132 0.004458 -11.318226 -In 2.925 2.92555 3.24363 5.424132 0.004458 -11.318226 -In 0.0 2.925 2.94924 5.424132 0.004458 -11.318226 -In 2.925 5.85055 0.34287 5.424132 0.004458 -11.318226 -P 1.4625 2.92528 4.55893 -5.424132 -0.004458 11.318226 -P 4.3875 5.85082 1.95256 -5.424132 -0.004458 11.318226 -P 1.4625 5.85027 1.65817 -5.424132 -0.004458 11.318226 -P 4.3875 8.77582 4.9018 -5.424132 -0.004458 11.318226 -8 -Lattice="5.85 5.8511 0.184259034 0.0 5.85 0.418160549 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61280191 stress="572.74751 0.59732 69.00301 0.59732 -51.61091 -5.77227 69.00301 -5.77227 479.56982" pbc="T T T" -In 0.0 0.0 0.0 -2.121685 0.027297 -10.924386 -In 2.925 2.92555 3.01713 -2.121685 0.027297 -10.924386 -In 0.0 2.925 3.13408 -2.121685 0.027297 -10.924386 -In 2.925 5.85055 0.30121 -2.121685 0.027297 -10.924386 -P 1.4625 2.92528 4.5381 2.121685 -0.027297 10.924386 -P 4.3875 5.85082 1.70523 2.121685 -0.027297 10.924386 -P 1.4625 5.85027 1.82219 2.121685 -0.027297 10.924386 -P 4.3875 8.77582 4.83931 2.121685 -0.027297 10.924386 -8 -Lattice="5.85 5.8511 0.242705684 0.0 5.85 0.316548394 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77926611 stress="566.5123 0.26197 21.71362 0.26197 -52.08154 -4.36333 21.71362 -4.36333 478.39569" pbc="T T T" -In 0.0 0.0 0.0 -0.667863 0.022615 -10.851923 -In 2.925 2.92555 3.04635 -0.667863 0.022615 -10.851923 -In 0.0 2.925 3.08327 -0.667863 0.022615 -10.851923 -In 2.925 5.85055 0.27963 -0.667863 0.022615 -10.851923 -P 1.4625 2.92528 4.52731 0.667863 -0.022615 10.851923 -P 4.3875 5.85082 1.72367 0.667863 -0.022615 10.851923 -P 1.4625 5.85027 1.76059 0.667863 -0.022615 10.851923 -P 4.3875 8.77582 4.80694 0.667863 -0.022615 10.851923 -8 -Lattice="5.85 5.8511 0.083006589 0.0 5.85 0.13905345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80113601 stress="566.90763 0.18563 16.44363 0.18563 -52.8431 -2.04241 16.44363 -2.04241 477.54903" pbc="T T T" -In 0.0 0.0 0.0 -0.506597 0.01145 -10.84373 -In 2.925 2.92555 2.9665 -0.506597 0.01145 -10.84373 -In 0.0 2.925 2.99453 -0.506597 0.01145 -10.84373 -In 2.925 5.85055 0.11103 -0.506597 0.01145 -10.84373 -P 1.4625 2.92528 4.44302 0.506597 -0.01145 10.84373 -P 4.3875 5.85082 1.55952 0.506597 -0.01145 10.84373 -P 1.4625 5.85027 1.58754 0.506597 -0.01145 10.84373 -P 4.3875 8.77582 4.55405 0.506597 -0.01145 10.84373 -8 -Lattice="5.85 5.8511 0.304302103 0.0 5.85 0.543588324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58622087 stress="572.03562 0.65647 70.84108 0.65647 -50.37763 -7.51328 70.84108 -7.51328 480.54641" pbc="T T T" -In 0.0 0.0 0.0 -2.172167 0.033448 -10.93672 -In 2.925 2.92555 3.07715 -2.172167 0.033448 -10.93672 -In 0.0 2.925 3.19679 -2.172167 0.033448 -10.93672 -In 2.925 5.85055 0.42395 -2.172167 0.033448 -10.93672 -P 1.4625 2.92528 4.59947 2.172167 -0.033448 10.93672 -P 4.3875 5.85082 1.82662 2.172167 -0.033448 10.93672 -P 1.4625 5.85027 1.94627 2.172167 -0.033448 10.93672 -P 4.3875 8.77582 5.02342 2.172167 -0.033448 10.93672 -8 -Lattice="5.85 5.8511 0.43025536 0.0 5.85 0.424927281 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78332932 stress="564.99516 0.13222 -1.57382 0.13222 -51.20563 -5.68311 -1.57382 -5.68311 479.03802" pbc="T T T" -In 0.0 0.0 0.0 0.04813 0.027128 -10.850144 -In 2.925 2.92555 3.14013 0.04813 0.027128 -10.850144 -In 0.0 2.925 3.13746 0.04813 0.027128 -10.850144 -In 2.925 5.85055 0.42759 0.04813 0.027128 -10.850144 -P 1.4625 2.92528 4.6013 -0.04813 -0.027128 10.850144 -P 4.3875 5.85082 1.89142 -0.04813 -0.027128 10.850144 -P 1.4625 5.85027 1.88876 -0.04813 -0.027128 10.850144 -P 4.3875 8.77582 5.02889 -0.04813 -0.027128 10.850144 -8 -Lattice="5.85 5.8511 0.491474885 0.0 5.85 0.131066829 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40404938 stress="584.71819 -0.12093 -106.14936 -0.12093 -53.78539 -2.05125 -106.14936 -2.05125 479.11543" pbc="T T T" -In 0.0 0.0 0.0 3.280134 0.011311 -11.021137 -In 2.925 2.92555 3.17074 3.280134 0.011311 -11.021137 -In 0.0 2.925 2.99053 3.280134 0.011311 -11.021137 -In 2.925 5.85055 0.31127 3.280134 0.011311 -11.021137 -P 1.4625 2.92528 4.54314 -3.280134 -0.011311 11.021137 -P 4.3875 5.85082 1.86387 -3.280134 -0.011311 11.021137 -P 1.4625 5.85027 1.68367 -3.280134 -0.011311 11.021137 -P 4.3875 8.77582 4.85441 -3.280134 -0.011311 11.021137 -8 -Lattice="5.85 5.8511 0.143196605 0.0 5.85 0.275920282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74540916 stress="568.44074 0.33794 39.01398 0.33794 -52.41546 -3.87998 39.01398 -3.87998 478.30461" pbc="T T T" -In 0.0 0.0 0.0 -1.201022 0.020486 -10.867285 -In 2.925 2.92555 2.9966 -1.201022 0.020486 -10.867285 -In 0.0 2.925 3.06296 -1.201022 0.020486 -10.867285 -In 2.925 5.85055 0.20956 -1.201022 0.020486 -10.867285 -P 1.4625 2.92528 4.49228 1.201022 -0.020486 10.867285 -P 4.3875 5.85082 1.63888 1.201022 -0.020486 10.867285 -P 1.4625 5.85027 1.70524 1.201022 -0.020486 10.867285 -P 4.3875 8.77582 4.70184 1.201022 -0.020486 10.867285 -8 -Lattice="5.85 5.8511 0.400934489 0.0 5.85 0.254277887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73534983 stress="569.0983 -0.0649 -43.09399 -0.0649 -52.55451 -3.63762 -43.09399 -3.63762 478.24156" pbc="T T T" -In 0.0 0.0 0.0 1.327202 0.019655 -10.872041 -In 2.925 2.92555 3.12547 1.327202 0.019655 -10.872041 -In 0.0 2.925 3.05214 1.327202 0.019655 -10.872041 -In 2.925 5.85055 0.32761 1.327202 0.019655 -10.872041 -P 1.4625 2.92528 4.5513 -1.327202 -0.019655 10.872041 -P 4.3875 5.85082 1.82677 -1.327202 -0.019655 10.872041 -P 1.4625 5.85027 1.75344 -1.327202 -0.019655 10.872041 -P 4.3875 8.77582 4.87891 -1.327202 -0.019655 10.872041 -8 -Lattice="5.85 5.8511 0.06228147 0.0 5.85 0.044791138 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.8134127 stress="566.61412 0.13367 -5.12383 0.13367 -52.95124 -0.66905 -5.12383 -0.66905 477.31637" pbc="T T T" -In 0.0 0.0 0.0 0.158063 0.003864 -10.838772 -In 2.925 2.92555 2.95614 0.158063 0.003864 -10.838772 -In 0.0 2.925 2.9474 0.158063 0.003864 -10.838772 -In 2.925 5.85055 0.05354 0.158063 0.003864 -10.838772 -P 1.4625 2.92528 4.41427 -0.158063 -0.003864 10.838772 -P 4.3875 5.85082 1.52041 -0.158063 -0.003864 10.838772 -P 1.4625 5.85027 1.51166 -0.158063 -0.003864 10.838772 -P 4.3875 8.77582 4.4678 -0.158063 -0.003864 10.838772 -8 -Lattice="5.85 5.8511 0.690533414 0.0 5.85 0.344742581 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41797991 stress="582.52536 -0.46842 -102.01977 -0.46842 -52.63377 -5.0535 -102.01977 -5.0535 479.78657" pbc="T T T" -In 0.0 0.0 0.0 3.146416 0.024932 -11.009981 -In 2.925 2.92555 3.27027 3.146416 0.024932 -11.009981 -In 0.0 2.925 3.09737 3.146416 0.024932 -11.009981 -In 2.925 5.85055 0.51764 3.146416 0.024932 -11.009981 -P 1.4625 2.92528 4.64632 -3.146416 -0.024932 11.009981 -P 4.3875 5.85082 2.06659 -3.146416 -0.024932 11.009981 -P 1.4625 5.85027 1.89369 -3.146416 -0.024932 11.009981 -P 4.3875 8.77582 5.16396 -3.146416 -0.024932 11.009981 -8 -Lattice="5.85 5.8511 0.618399219 0.0 5.85 0.329963075 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53413003 stress="577.41775 -0.34952 -85.01092 -0.34952 -52.50672 -4.77028 -85.01092 -4.77028 479.32719" pbc="T T T" -In 0.0 0.0 0.0 2.61929 0.024101 -10.959617 -In 2.925 2.92555 3.2342 2.61929 0.024101 -10.959617 -In 0.0 2.925 3.08998 2.61929 0.024101 -10.959617 -In 2.925 5.85055 0.47418 2.61929 0.024101 -10.959617 -P 1.4625 2.92528 4.62459 -2.61929 -0.024101 10.959617 -P 4.3875 5.85082 2.00879 -2.61929 -0.024101 10.959617 -P 1.4625 5.85027 1.86457 -2.61929 -0.024101 10.959617 -P 4.3875 8.77582 5.09877 -2.61929 -0.024101 10.959617 -8 -Lattice="5.85 5.8511 0.359048536 0.0 5.85 0.53669505 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66826987 stress="568.48606 0.51503 52.55412 0.51503 -50.29954 -7.28706 52.55412 -7.28706 480.21504" pbc="T T T" -In 0.0 0.0 0.0 -1.610499 0.032311 -10.901402 -In 2.925 2.92555 3.10452 -1.610499 0.032311 -10.901402 -In 0.0 2.925 3.19335 -1.610499 0.032311 -10.901402 -In 2.925 5.85055 0.44787 -1.610499 0.032311 -10.901402 -P 1.4625 2.92528 4.61144 1.610499 -0.032311 10.901402 -P 4.3875 5.85082 1.86596 1.610499 -0.032311 10.901402 -P 1.4625 5.85027 1.95478 1.610499 -0.032311 10.901402 -P 4.3875 8.77582 5.05931 1.610499 -0.032311 10.901402 -8 -Lattice="5.85 5.8511 0.26411141 0.0 5.85 0.006194499 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60668646 stress="575.81549 0.13413 -75.79172 0.13413 -53.47146 -0.09704 -75.79172 -0.09704 478.19217" pbc="T T T" -In 0.0 0.0 0.0 2.339077 0.000894 -10.932208 -In 2.925 2.92555 3.05706 2.339077 0.000894 -10.932208 -In 0.0 2.925 2.9281 2.339077 0.000894 -10.932208 -In 2.925 5.85055 0.13515 2.339077 0.000894 -10.932208 -P 1.4625 2.92528 4.45508 -2.339077 -0.000894 10.932208 -P 4.3875 5.85082 1.66213 -2.339077 -0.000894 10.932208 -P 1.4625 5.85027 1.53317 -2.339077 -0.000894 10.932208 -P 4.3875 8.77582 4.59023 -2.339077 -0.000894 10.932208 -8 -Lattice="5.85 5.8511 0.223468784 0.0 5.85 0.283224105 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78856529 stress="566.44711 0.23103 17.56276 0.23103 -52.27106 -3.94715 17.56276 -3.94715 478.1891" pbc="T T T" -In 0.0 0.0 0.0 -0.540345 0.020931 -10.84803 -In 2.925 2.92555 3.03673 -0.540345 0.020931 -10.84803 -In 0.0 2.925 3.06661 -0.540345 0.020931 -10.84803 -In 2.925 5.85055 0.25335 -0.540345 0.020931 -10.84803 -P 1.4625 2.92528 4.51417 0.540345 -0.020931 10.84803 -P 4.3875 5.85082 1.70091 0.540345 -0.020931 10.84803 -P 1.4625 5.85027 1.73079 0.540345 -0.020931 10.84803 -P 4.3875 8.77582 4.76752 0.540345 -0.020931 10.84803 -8 -Lattice="5.85 5.8511 0.538643745 0.0 5.85 0.589151282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75078927 stress="563.97382 0.24403 14.95726 0.24403 -49.53731 -7.8847 14.95726 -7.8847 480.36991" pbc="T T T" -In 0.0 0.0 0.0 -0.457437 0.033934 -10.867176 -In 2.925 2.92555 3.19432 -0.457437 0.033934 -10.867176 -In 0.0 2.925 3.21958 -0.457437 0.033934 -10.867176 -In 2.925 5.85055 0.5639 -0.457437 0.033934 -10.867176 -P 1.4625 2.92528 4.66945 0.457437 -0.033934 10.867176 -P 4.3875 5.85082 2.01377 0.457437 -0.033934 10.867176 -P 1.4625 5.85027 2.03902 0.457437 -0.033934 10.867176 -P 4.3875 8.77582 5.23335 0.457437 -0.033934 10.867176 -8 -Lattice="5.85 5.8511 0.605328887 0.0 5.85 0.00957736 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6965478 stress="617.05776 0.11256 -176.15495 0.11256 -55.38683 -0.18794 -176.15495 -0.18794 481.2556" pbc="T T T" -In 0.0 0.0 0.0 5.491001 0.001581 -11.32948 -In 2.925 2.92555 3.22766 5.491001 0.001581 -11.32948 -In 0.0 2.925 2.92979 5.491001 0.001581 -11.32948 -In 2.925 5.85055 0.30745 5.491001 0.001581 -11.32948 -P 1.4625 2.92528 4.54123 -5.491001 -0.001581 11.32948 -P 4.3875 5.85082 1.91889 -5.491001 -0.001581 11.32948 -P 1.4625 5.85027 1.62102 -5.491001 -0.001581 11.32948 -P 4.3875 8.77582 4.84868 -5.491001 -0.001581 11.32948 -8 -Lattice="5.85 5.8511 0.200759262 0.0 5.85 0.192107478 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80734294 stress="566.3571 0.12849 -2.5306 0.12849 -52.66802 -2.76624 -2.5306 -2.76624 477.70341" pbc="T T T" -In 0.0 0.0 0.0 0.078101 0.015412 -10.840504 -In 2.925 2.92555 3.02538 0.078101 0.015412 -10.840504 -In 0.0 2.925 3.02105 0.078101 0.015412 -10.840504 -In 2.925 5.85055 0.19643 0.078101 0.015412 -10.840504 -P 1.4625 2.92528 4.48572 -0.078101 -0.015412 10.840504 -P 4.3875 5.85082 1.6611 -0.078101 -0.015412 10.840504 -P 1.4625 5.85027 1.65677 -0.078101 -0.015412 10.840504 -P 4.3875 8.77582 4.68215 -0.078101 -0.015412 10.840504 -8 -Lattice="5.85 5.8511 0.151095697 0.0 5.85 0.476266616 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44403239 stress="579.5162 0.83372 96.15571 0.83372 -51.37489 -6.74279 96.15571 -6.74279 480.51974" pbc="T T T" -In 0.0 0.0 0.0 -2.958099 0.030661 -10.997185 -In 2.925 2.92555 3.00055 -2.958099 0.030661 -10.997185 -In 0.0 2.925 3.16313 -2.958099 0.030661 -10.997185 -In 2.925 5.85055 0.31368 -2.958099 0.030661 -10.997185 -P 1.4625 2.92528 4.54434 2.958099 -0.030661 10.997185 -P 4.3875 5.85082 1.69489 2.958099 -0.030661 10.997185 -P 1.4625 5.85027 1.85747 2.958099 -0.030661 10.997185 -P 4.3875 8.77582 4.85802 2.958099 -0.030661 10.997185 -8 -Lattice="5.85 5.8511 0.561867624 0.0 5.85 0.594316576 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75459744 stress="563.71989 0.20798 9.60744 0.20798 -49.46394 -7.95291 9.60744 -7.95291 480.40335" pbc="T T T" -In 0.0 0.0 0.0 -0.29391 0.034143 -10.865666 -In 2.925 2.92555 3.20593 -0.29391 0.034143 -10.865666 -In 0.0 2.925 3.22216 -0.29391 0.034143 -10.865666 -In 2.925 5.85055 0.57809 -0.29391 0.034143 -10.865666 -P 1.4625 2.92528 4.67655 0.29391 -0.034143 10.865666 -P 4.3875 5.85082 2.03248 0.29391 -0.034143 10.865666 -P 1.4625 5.85027 2.0487 0.29391 -0.034143 10.865666 -P 4.3875 8.77582 5.25464 0.29391 -0.034143 10.865666 -8 -Lattice="5.85 5.8511 0.266917006 0.0 5.85 0.210514657 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79627044 stress="566.72629 0.07006 -16.54689 0.07006 -52.62409 -3.02034 -16.54689 -3.02034 477.8211" pbc="T T T" -In 0.0 0.0 0.0 0.509828 0.016737 -10.845318 -In 2.925 2.92555 3.05846 0.509828 0.016737 -10.845318 -In 0.0 2.925 3.03026 0.509828 0.016737 -10.845318 -In 2.925 5.85055 0.23872 0.509828 0.016737 -10.845318 -P 1.4625 2.92528 4.50686 -0.509828 -0.016737 10.845318 -P 4.3875 5.85082 1.71532 -0.509828 -0.016737 10.845318 -P 1.4625 5.85027 1.68712 -0.509828 -0.016737 10.845318 -P 4.3875 8.77582 4.74557 -0.509828 -0.016737 10.845318 -8 -Lattice="5.85 5.8511 0.654531592 0.0 5.85 0.413874056 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60324612 stress="573.23805 -0.33269 -71.0028 -0.33269 -51.6701 -5.78516 -71.0028 -5.78516 479.56317" pbc="T T T" -In 0.0 0.0 0.0 2.183183 0.027851 -10.928563 -In 2.925 2.92555 3.25227 2.183183 0.027851 -10.928563 -In 0.0 2.925 3.13194 2.183183 0.027851 -10.928563 -In 2.925 5.85055 0.5342 2.183183 0.027851 -10.928563 -P 1.4625 2.92528 4.6546 -2.183183 -0.027851 10.928563 -P 4.3875 5.85082 2.05687 -2.183183 -0.027851 10.928563 -P 1.4625 5.85027 1.93654 -2.183183 -0.027851 10.928563 -P 4.3875 8.77582 5.1888 -2.183183 -0.027851 10.928563 -8 -Lattice="5.85 5.8511 0.197445217 0.0 5.85 0.281248227 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77797969 stress="566.93755 0.26747 24.62996 0.26747 -52.30646 -3.92811 24.62996 -3.92811 478.21769" pbc="T T T" -In 0.0 0.0 0.0 -0.75793 0.02081 -10.852756 -In 2.925 2.92555 3.02372 -0.75793 0.02081 -10.852756 -In 0.0 2.925 3.06562 -0.75793 0.02081 -10.852756 -In 2.925 5.85055 0.23935 -0.75793 0.02081 -10.852756 -P 1.4625 2.92528 4.50717 0.75793 -0.02081 10.852756 -P 4.3875 5.85082 1.6809 0.75793 -0.02081 10.852756 -P 1.4625 5.85027 1.7228 0.75793 -0.02081 10.852756 -P 4.3875 8.77582 4.74652 0.75793 -0.02081 10.852756 -8 -Lattice="5.85 5.8511 0.630570605 0.0 5.85 0.117872566 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.98503897 stress="603.74743 -0.18434 -151.41553 -0.18434 -54.69893 -1.9251 -151.41553 -1.9251 480.46277" pbc="T T T" -In 0.0 0.0 0.0 4.700984 0.009916 -11.20415 -In 2.925 2.92555 3.24029 4.700984 0.009916 -11.20415 -In 0.0 2.925 2.98394 4.700984 0.009916 -11.20415 -In 2.925 5.85055 0.37422 4.700984 0.009916 -11.20415 -P 1.4625 2.92528 4.57461 -4.700984 -0.009916 11.20415 -P 4.3875 5.85082 1.9649 -4.700984 -0.009916 11.20415 -P 1.4625 5.85027 1.70855 -4.700984 -0.009916 11.20415 -P 4.3875 8.77582 4.94883 -4.700984 -0.009916 11.20415 -8 -Lattice="5.85 5.8511 0.294284391 0.0 5.85 0.640498465 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37037378 stress="579.88467 0.9358 102.95628 0.9358 -49.54935 -9.39131 102.95628 -9.39131 482.1016" pbc="T T T" -In 0.0 0.0 0.0 -3.154678 0.042227 -11.029483 -In 2.925 2.92555 3.07214 -3.154678 0.042227 -11.029483 -In 0.0 2.925 3.24525 -3.154678 0.042227 -11.029483 -In 2.925 5.85055 0.46739 -3.154678 0.042227 -11.029483 -P 1.4625 2.92528 4.6212 3.154678 -0.042227 11.029483 -P 4.3875 5.85082 1.84334 3.154678 -0.042227 11.029483 -P 1.4625 5.85027 2.01644 3.154678 -0.042227 11.029483 -P 4.3875 8.77582 5.08859 3.154678 -0.042227 11.029483 -8 -Lattice="5.85 5.8511 0.072744832 0.0 5.85 0.585299744 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92840077 stress="600.71998 1.43351 152.32328 1.43351 -51.01244 -9.16885 152.32328 -9.16885 483.02769" pbc="T T T" -In 0.0 0.0 0.0 -4.70441 0.042228 -11.215442 -In 2.925 2.92555 2.96137 -4.70441 0.042228 -11.215442 -In 0.0 2.925 3.21765 -4.70441 0.042228 -11.215442 -In 2.925 5.85055 0.32902 -4.70441 0.042228 -11.215442 -P 1.4625 2.92528 4.55201 4.70441 -0.042228 11.215442 -P 4.3875 5.85082 1.66338 4.70441 -0.042228 11.215442 -P 1.4625 5.85027 1.91966 4.70441 -0.042228 11.215442 -P 4.3875 8.77582 4.88103 4.70441 -0.042228 11.215442 -8 -Lattice="5.85 5.8511 0.437519315 0.0 5.85 0.568245688 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70860148 stress="566.18315 0.41373 38.70351 0.41373 -49.86437 -7.66315 38.70351 -7.66315 480.33471" pbc="T T T" -In 0.0 0.0 0.0 -1.184524 0.033409 -10.88471 -In 2.925 2.92555 3.14376 -1.184524 0.033409 -10.88471 -In 0.0 2.925 3.20912 -1.184524 0.033409 -10.88471 -In 2.925 5.85055 0.50288 -1.184524 0.033409 -10.88471 -P 1.4625 2.92528 4.63894 1.184524 -0.033409 10.88471 -P 4.3875 5.85082 1.9327 1.184524 -0.033409 10.88471 -P 1.4625 5.85027 1.99806 1.184524 -0.033409 10.88471 -P 4.3875 8.77582 5.14182 1.184524 -0.033409 10.88471 -8 -Lattice="5.85 5.8511 0.653734504 0.0 5.85 0.425555758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62007006 stress="572.31687 -0.31431 -67.33165 -0.31431 -51.52903 -5.91508 -67.33165 -5.91508 479.58056" pbc="T T T" -In 0.0 0.0 0.0 2.069436 0.028288 -10.921228 -In 2.925 2.92555 3.25187 2.069436 0.028288 -10.921228 -In 0.0 2.925 3.13778 2.069436 0.028288 -10.921228 -In 2.925 5.85055 0.53965 2.069436 0.028288 -10.921228 -P 1.4625 2.92528 4.65732 -2.069436 -0.028288 10.921228 -P 4.3875 5.85082 2.05919 -2.069436 -0.028288 10.921228 -P 1.4625 5.85027 1.9451 -2.069436 -0.028288 10.921228 -P 4.3875 8.77582 5.19697 -2.069436 -0.028288 10.921228 -8 -Lattice="5.85 5.8511 0.260214891 0.0 5.85 0.188527623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79181491 stress="567.07103 0.05897 -21.02842 0.05897 -52.7177 -2.72948 -21.02842 -2.72948 477.75105" pbc="T T T" -In 0.0 0.0 0.0 0.648053 0.015269 -10.84754 -In 2.925 2.92555 3.05511 0.648053 0.015269 -10.84754 -In 0.0 2.925 3.01926 0.648053 0.015269 -10.84754 -In 2.925 5.85055 0.22437 0.648053 0.015269 -10.84754 -P 1.4625 2.92528 4.49969 -0.648053 -0.015269 10.84754 -P 4.3875 5.85082 1.70479 -0.648053 -0.015269 10.84754 -P 1.4625 5.85027 1.66895 -0.648053 -0.015269 10.84754 -P 4.3875 8.77582 4.72406 -0.648053 -0.015269 10.84754 -8 -Lattice="5.85 5.8511 0.67674239 0.0 5.85 0.022943691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.46686581 stress="627.6805 0.06078 -193.48996 0.06078 -55.82395 -0.41775 -193.48996 -0.41775 481.8798" pbc="T T T" -In 0.0 0.0 0.0 6.050837 0.002595 -11.427111 -In 2.925 2.92555 3.26337 6.050837 0.002595 -11.427111 -In 0.0 2.925 2.93647 6.050837 0.002595 -11.427111 -In 2.925 5.85055 0.34984 6.050837 0.002595 -11.427111 -P 1.4625 2.92528 4.56242 -6.050837 -0.002595 11.427111 -P 4.3875 5.85082 1.97579 -6.050837 -0.002595 11.427111 -P 1.4625 5.85027 1.64889 -6.050837 -0.002595 11.427111 -P 4.3875 8.77582 4.91226 -6.050837 -0.002595 11.427111 -8 -Lattice="5.85 5.8511 0.516421328 0.0 5.85 0.117563184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31273123 stress="588.87836 -0.11662 -117.55323 -0.11662 -54.01716 -1.86532 -117.55323 -1.86532 479.4155" pbc="T T T" -In 0.0 0.0 0.0 3.635942 0.010228 -11.061544 -In 2.925 2.92555 3.18321 3.635942 0.010228 -11.061544 -In 0.0 2.925 2.98378 3.635942 0.010228 -11.061544 -In 2.925 5.85055 0.31699 3.635942 0.010228 -11.061544 -P 1.4625 2.92528 4.546 -3.635942 -0.010228 11.061544 -P 4.3875 5.85082 1.87921 -3.635942 -0.010228 11.061544 -P 1.4625 5.85027 1.67978 -3.635942 -0.010228 11.061544 -P 4.3875 8.77582 4.86299 -3.635942 -0.010228 11.061544 -8 -Lattice="5.85 5.8511 0.439233735 0.0 5.85 0.246829964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68749049 stress="571.30629 -0.12128 -56.56257 -0.12128 -52.70049 -3.57571 -56.56257 -3.57571 478.39134" pbc="T T T" -In 0.0 0.0 0.0 1.74264 0.019307 -10.893433 -In 2.925 2.92555 3.14462 1.74264 0.019307 -10.893433 -In 0.0 2.925 3.04841 1.74264 0.019307 -10.893433 -In 2.925 5.85055 0.34303 1.74264 0.019307 -10.893433 -P 1.4625 2.92528 4.55902 -1.74264 -0.019307 10.893433 -P 4.3875 5.85082 1.85363 -1.74264 -0.019307 10.893433 -P 1.4625 5.85027 1.75743 -1.74264 -0.019307 10.893433 -P 4.3875 8.77582 4.90205 -1.74264 -0.019307 10.893433 -8 -Lattice="5.85 5.8511 0.34354125 0.0 5.85 0.265276935 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78234842 stress="566.90463 0.02528 -22.98421 0.02528 -52.38439 -3.74049 -22.98421 -3.74049 478.12358" pbc="T T T" -In 0.0 0.0 0.0 0.707679 0.020151 -10.850986 -In 2.925 2.92555 3.09677 0.707679 0.020151 -10.850986 -In 0.0 2.925 3.05764 0.707679 0.020151 -10.850986 -In 2.925 5.85055 0.30441 0.707679 0.020151 -10.850986 -P 1.4625 2.92528 4.5397 -0.707679 -0.020151 10.850986 -P 4.3875 5.85082 1.78648 -0.707679 -0.020151 10.850986 -P 1.4625 5.85027 1.74734 -0.707679 -0.020151 10.850986 -P 4.3875 8.77582 4.84411 -0.707679 -0.020151 10.850986 -8 -Lattice="5.85 5.8511 0.028493473 0.0 5.85 0.274433667 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61129142 stress="574.48211 0.50074 72.38346 0.50074 -52.71905 -3.94136 72.38346 -3.94136 478.79499" pbc="T T T" -In 0.0 0.0 0.0 -2.230463 0.020339 -10.926668 -In 2.925 2.92555 2.93925 -2.230463 0.020339 -10.926668 -In 0.0 2.925 3.06222 -2.230463 0.020339 -10.926668 -In 2.925 5.85055 0.15146 -2.230463 0.020339 -10.926668 -P 1.4625 2.92528 4.46323 2.230463 -0.020339 10.926668 -P 4.3875 5.85082 1.55248 2.230463 -0.020339 10.926668 -P 1.4625 5.85027 1.67545 2.230463 -0.020339 10.926668 -P 4.3875 8.77582 4.6147 2.230463 -0.020339 10.926668 -8 -Lattice="5.85 5.8511 0.353926878 0.0 5.85 0.620895011 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52820447 stress="573.26941 0.72834 79.28597 0.72834 -49.53794 -8.78007 79.28597 -8.78007 481.39571" pbc="T T T" -In 0.0 0.0 0.0 -2.426237 0.038755 -10.962604 -In 2.925 2.92555 3.10196 -2.426237 0.038755 -10.962604 -In 0.0 2.925 3.23545 -2.426237 0.038755 -10.962604 -In 2.925 5.85055 0.48741 -2.426237 0.038755 -10.962604 -P 1.4625 2.92528 4.63121 2.426237 -0.038755 10.962604 -P 4.3875 5.85082 1.88317 2.426237 -0.038755 10.962604 -P 1.4625 5.85027 2.01665 2.426237 -0.038755 10.962604 -P 4.3875 8.77582 5.11862 2.426237 -0.038755 10.962604 -8 -Lattice="5.85 5.8511 0.352617596 0.0 5.85 0.409976477 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77505826 stress="565.56336 0.25227 16.89315 0.25227 -51.35724 -5.50348 16.89315 -5.50348 478.96652" pbc="T T T" -In 0.0 0.0 0.0 -0.519 0.026542 -10.853672 -In 2.925 2.92555 3.10131 -0.519 0.026542 -10.853672 -In 0.0 2.925 3.12999 -0.519 0.026542 -10.853672 -In 2.925 5.85055 0.3813 -0.519 0.026542 -10.853672 -P 1.4625 2.92528 4.57815 0.519 -0.026542 10.853672 -P 4.3875 5.85082 1.82946 0.519 -0.026542 10.853672 -P 1.4625 5.85027 1.85814 0.519 -0.026542 10.853672 -P 4.3875 8.77582 4.95945 0.519 -0.026542 10.853672 -8 -Lattice="5.85 5.8511 0.403825184 0.0 5.85 0.639115886 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57500616 stress="570.86493 0.64809 69.91764 0.64809 -49.21491 -8.97232 69.91764 -8.97232 481.39288" pbc="T T T" -In 0.0 0.0 0.0 -2.136893 0.039214 -10.943047 -In 2.925 2.92555 3.12691 -2.136893 0.039214 -10.943047 -In 0.0 2.925 3.24456 -2.136893 0.039214 -10.943047 -In 2.925 5.85055 0.52147 -2.136893 0.039214 -10.943047 -P 1.4625 2.92528 4.64824 2.136893 -0.039214 10.943047 -P 4.3875 5.85082 1.92515 2.136893 -0.039214 10.943047 -P 1.4625 5.85027 2.04279 2.136893 -0.039214 10.943047 -P 4.3875 8.77582 5.16971 2.136893 -0.039214 10.943047 -8 -Lattice="5.85 5.8511 0.335566845 0.0 5.85 0.592488947 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55015461 stress="572.80518 0.70491 76.20986 0.70491 -49.86045 -8.30013 76.20986 -8.30013 481.07309" pbc="T T T" -In 0.0 0.0 0.0 -2.333919 0.036661 -10.952872 -In 2.925 2.92555 3.09278 -2.333919 0.036661 -10.952872 -In 0.0 2.925 3.22124 -2.333919 0.036661 -10.952872 -In 2.925 5.85055 0.46403 -2.333919 0.036661 -10.952872 -P 1.4625 2.92528 4.61951 2.333919 -0.036661 10.952872 -P 4.3875 5.85082 1.8623 2.333919 -0.036661 10.952872 -P 1.4625 5.85027 1.99076 2.333919 -0.036661 10.952872 -P 4.3875 8.77582 5.08354 2.333919 -0.036661 10.952872 -8 -Lattice="5.85 5.8511 0.382119451 0.0 5.85 0.007353346 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37420108 stress="586.2457 0.13209 -110.37407 0.13209 -54.00342 -0.12452 -110.37407 -0.12452 479.10857" pbc="T T T" -In 0.0 0.0 0.0 3.412711 0.001148 -11.035612 -In 2.925 2.92555 3.11606 3.412711 0.001148 -11.035612 -In 0.0 2.925 2.92868 3.412711 0.001148 -11.035612 -In 2.925 5.85055 0.19474 3.412711 0.001148 -11.035612 -P 1.4625 2.92528 4.48487 -3.412711 -0.001148 11.035612 -P 4.3875 5.85082 1.75093 -3.412711 -0.001148 11.035612 -P 1.4625 5.85027 1.56354 -3.412711 -0.001148 11.035612 -P 4.3875 8.77582 4.6796 -3.412711 -0.001148 11.035612 -8 -Lattice="5.85 5.8511 0.206300253 0.0 5.85 0.359698976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7179035 stress="568.76117 0.41487 45.1634 0.41487 -51.89669 -4.93769 45.1634 -4.93769 478.84957" pbc="T T T" -In 0.0 0.0 0.0 -1.388918 0.024623 -10.878714 -In 2.925 2.92555 3.02815 -1.388918 0.024623 -10.878714 -In 0.0 2.925 3.10485 -1.388918 0.024623 -10.878714 -In 2.925 5.85055 0.283 -1.388918 0.024623 -10.878714 -P 1.4625 2.92528 4.529 1.388918 -0.024623 10.878714 -P 4.3875 5.85082 1.70715 1.388918 -0.024623 10.878714 -P 1.4625 5.85027 1.78385 1.388918 -0.024623 10.878714 -P 4.3875 8.77582 4.812 1.388918 -0.024623 10.878714 -8 -Lattice="5.85 5.8511 0.652783795 0.0 5.85 0.400224038 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.58658856 stress="574.1778 -0.34764 -74.50104 -0.34764 -51.82477 -5.6287 -74.50104 -5.6287 479.53752" pbc="T T T" -In 0.0 0.0 0.0 2.29175 0.02731 -10.935892 -In 2.925 2.92555 3.25139 2.29175 0.02731 -10.935892 -In 0.0 2.925 3.12511 2.29175 0.02731 -10.935892 -In 2.925 5.85055 0.5265 2.29175 0.02731 -10.935892 -P 1.4625 2.92528 4.65075 -2.29175 -0.02731 10.935892 -P 4.3875 5.85082 2.05214 -2.29175 -0.02731 10.935892 -P 1.4625 5.85027 1.92586 -2.29175 -0.02731 10.935892 -P 4.3875 8.77582 5.17726 -2.29175 -0.02731 10.935892 -8 -Lattice="5.85 5.8511 0.378911672 0.0 5.85 0.424010442 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77718203 stress="565.28155 0.2306 13.28603 0.2306 -51.22746 -5.67569 13.28603 -5.67569 479.04944" pbc="T T T" -In 0.0 0.0 0.0 -0.408084 0.027056 -10.852802 -In 2.925 2.92555 3.11446 -0.408084 0.027056 -10.852802 -In 0.0 2.925 3.13701 -0.408084 0.027056 -10.852802 -In 2.925 5.85055 0.40146 -0.408084 0.027056 -10.852802 -P 1.4625 2.92528 4.58823 0.408084 -0.027056 10.852802 -P 4.3875 5.85082 1.85269 0.408084 -0.027056 10.852802 -P 1.4625 5.85027 1.87524 0.408084 -0.027056 10.852802 -P 4.3875 8.77582 4.98969 0.408084 -0.027056 10.852802 -8 -Lattice="5.85 5.8511 0.636126891 0.0 5.85 0.592827212 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75225185 stress="563.8421 0.0519 -12.84108 0.0519 -49.48859 -7.94044 -12.84108 -7.94044 480.39732" pbc="T T T" -In 0.0 0.0 0.0 0.391989 0.034221 -10.866631 -In 2.925 2.92555 3.24306 0.391989 0.034221 -10.866631 -In 0.0 2.925 3.22141 0.391989 0.034221 -10.866631 -In 2.925 5.85055 0.61448 0.391989 0.034221 -10.866631 -P 1.4625 2.92528 4.69474 -0.391989 -0.034221 10.866631 -P 4.3875 5.85082 2.0878 -0.391989 -0.034221 10.866631 -P 1.4625 5.85027 2.06615 -0.391989 -0.034221 10.866631 -P 4.3875 8.77582 5.30922 -0.391989 -0.034221 10.866631 -8 -Lattice="5.85 5.8511 0.280319087 0.0 5.85 0.354529618 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77487112 stress="566.27039 0.27198 21.83457 0.27198 -51.81672 -4.82817 21.83457 -4.82817 478.62606" pbc="T T T" -In 0.0 0.0 0.0 -0.671366 0.024306 -10.853663 -In 2.925 2.92555 3.06516 -0.671366 0.024306 -10.853663 -In 0.0 2.925 3.10226 -0.671366 0.024306 -10.853663 -In 2.925 5.85055 0.31742 -0.671366 0.024306 -10.853663 -P 1.4625 2.92528 4.54621 0.671366 -0.024306 10.853663 -P 4.3875 5.85082 1.76137 0.671366 -0.024306 10.853663 -P 1.4625 5.85027 1.79848 0.671366 -0.024306 10.853663 -P 4.3875 8.77582 4.86364 0.671366 -0.024306 10.853663 -8 -Lattice="5.85 5.8511 0.532720014 0.0 5.85 0.63826463 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71489311 stress="564.71716 0.35734 31.33445 0.35734 -48.97515 -8.67174 31.33445 -8.67174 480.91802" pbc="T T T" -In 0.0 0.0 0.0 -0.95644 0.036937 -10.883701 -In 2.925 2.92555 3.19136 -0.95644 0.036937 -10.883701 -In 0.0 2.925 3.24413 -0.95644 0.036937 -10.883701 -In 2.925 5.85055 0.58549 -0.95644 0.036937 -10.883701 -P 1.4625 2.92528 4.68025 0.95644 -0.036937 10.883701 -P 4.3875 5.85082 2.02161 0.95644 -0.036937 10.883701 -P 1.4625 5.85027 2.07438 0.95644 -0.036937 10.883701 -P 4.3875 8.77582 5.26574 0.95644 -0.036937 10.883701 -8 -Lattice="5.85 5.8511 0.677725732 0.0 5.85 0.536963395 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70510716 stress="566.8327 -0.15485 -41.65344 -0.15485 -50.23068 -7.2523 -41.65344 -7.2523 480.0908" pbc="T T T" -In 0.0 0.0 0.0 1.275267 0.032394 -10.885599 -In 2.925 2.92555 3.26386 1.275267 0.032394 -10.885599 -In 0.0 2.925 3.19348 1.275267 0.032394 -10.885599 -In 2.925 5.85055 0.60734 1.275267 0.032394 -10.885599 -P 1.4625 2.92528 4.69117 -1.275267 -0.032394 10.885599 -P 4.3875 5.85082 2.10504 -1.275267 -0.032394 10.885599 -P 1.4625 5.85027 2.03465 -1.275267 -0.032394 10.885599 -P 4.3875 8.77582 5.29852 -1.275267 -0.032394 10.885599 -8 -Lattice="5.85 5.8511 0.0345585 0.0 5.85 0.01228257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81319946 stress="566.65327 0.13711 -6.52736 0.13711 -52.96362 -0.18395 -6.52736 -0.18395 477.30116" pbc="T T T" -In 0.0 0.0 0.0 0.201316 0.001087 -10.838943 -In 2.925 2.92555 2.94228 0.201316 0.001087 -10.838943 -In 0.0 2.925 2.93114 0.201316 0.001087 -10.838943 -In 2.925 5.85055 0.02342 0.201316 0.001087 -10.838943 -P 1.4625 2.92528 4.39921 -0.201316 -0.001087 10.838943 -P 4.3875 5.85082 1.49149 -0.201316 -0.001087 10.838943 -P 1.4625 5.85027 1.48035 -0.201316 -0.001087 10.838943 -P 4.3875 8.77582 4.42263 -0.201316 -0.001087 10.838943 -8 -Lattice="5.85 5.8511 0.207112874 0.0 5.85 0.033119345 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72005006 stress="570.75084 0.10621 -51.06192 0.10621 -53.19285 -0.50461 -51.06192 -0.50461 477.71065" pbc="T T T" -In 0.0 0.0 0.0 1.574862 0.003102 -10.881087 -In 2.925 2.92555 3.02856 1.574862 0.003102 -10.881087 -In 0.0 2.925 2.94156 1.574862 0.003102 -10.881087 -In 2.925 5.85055 0.12012 1.574862 0.003102 -10.881087 -P 1.4625 2.92528 4.44756 -1.574862 -0.003102 10.881087 -P 4.3875 5.85082 1.62611 -1.574862 -0.003102 10.881087 -P 1.4625 5.85027 1.53912 -1.574862 -0.003102 10.881087 -P 4.3875 8.77582 4.56767 -1.574862 -0.003102 10.881087 -8 -Lattice="5.85 5.8511 0.332599624 0.0 5.85 0.341575115 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79330401 stress="565.60374 0.15633 2.64182 0.15633 -51.86947 -4.66242 2.64182 -4.66242 478.4904" pbc="T T T" -In 0.0 0.0 0.0 -0.081212 0.023774 -10.845586 -In 2.925 2.92555 3.0913 -0.081212 0.023774 -10.845586 -In 0.0 2.925 3.09579 -0.081212 0.023774 -10.845586 -In 2.925 5.85055 0.33709 -0.081212 0.023774 -10.845586 -P 1.4625 2.92528 4.55604 0.081212 -0.023774 10.845586 -P 4.3875 5.85082 1.79734 0.081212 -0.023774 10.845586 -P 1.4625 5.85027 1.80183 0.081212 -0.023774 10.845586 -P 4.3875 8.77582 4.89313 0.081212 -0.023774 10.845586 -8 -Lattice="5.85 5.8511 0.470192569 0.0 5.85 0.170475135 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52778204 stress="578.98972 -0.14501 -88.19467 -0.14501 -53.39082 -2.60248 -88.19467 -2.60248 478.74269" pbc="T T T" -In 0.0 0.0 0.0 2.721909 0.014321 -10.965696 -In 2.925 2.92555 3.1601 2.721909 0.014321 -10.965696 -In 0.0 2.925 3.01024 2.721909 0.014321 -10.965696 -In 2.925 5.85055 0.32033 2.721909 0.014321 -10.965696 -P 1.4625 2.92528 4.54767 -2.721909 -0.014321 10.965696 -P 4.3875 5.85082 1.85776 -2.721909 -0.014321 10.965696 -P 1.4625 5.85027 1.7079 -2.721909 -0.014321 10.965696 -P 4.3875 8.77582 4.868 -2.721909 -0.014321 10.965696 -8 -Lattice="5.85 5.8511 0.374494321 0.0 5.85 0.163314998 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67017106 stress="572.62819 -0.05902 -62.04263 -0.05902 -53.09005 -2.44289 -62.04263 -2.44289 478.15838" pbc="T T T" -In 0.0 0.0 0.0 1.913104 0.013734 -10.902373 -In 2.925 2.92555 3.11225 1.913104 0.013734 -10.902373 -In 0.0 2.925 3.00666 1.913104 0.013734 -10.902373 -In 2.925 5.85055 0.2689 1.913104 0.013734 -10.902373 -P 1.4625 2.92528 4.52195 -1.913104 -0.013734 10.902373 -P 4.3875 5.85082 1.7842 -1.913104 -0.013734 10.902373 -P 1.4625 5.85027 1.67861 -1.913104 -0.013734 10.902373 -P 4.3875 8.77582 4.79086 -1.913104 -0.013734 10.902373 -8 -Lattice="5.85 5.8511 0.276762606 0.0 5.85 0.646943625 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31454982 stress="582.23061 1.00312 110.12913 1.00312 -49.55359 -9.60333 110.12913 -9.60333 482.34412" pbc="T T T" -In 0.0 0.0 0.0 -3.376209 0.043484 -11.053036 -In 2.925 2.92555 3.06338 -3.376209 0.043484 -11.053036 -In 0.0 2.925 3.24847 -3.376209 0.043484 -11.053036 -In 2.925 5.85055 0.46185 -3.376209 0.043484 -11.053036 -P 1.4625 2.92528 4.61843 3.376209 -0.043484 11.053036 -P 4.3875 5.85082 1.83181 3.376209 -0.043484 11.053036 -P 1.4625 5.85027 2.0169 3.376209 -0.043484 11.053036 -P 4.3875 8.77582 5.08028 3.376209 -0.043484 11.053036 -8 -Lattice="5.85 5.8511 0.579433129 0.0 5.85 0.157977665 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25209125 stress="591.49438 -0.22174 -124.28625 -0.22174 -54.03767 -2.49977 -124.28625 -2.49977 479.68414" pbc="T T T" -In 0.0 0.0 0.0 3.846004 0.013218 -11.087234 -In 2.925 2.92555 3.21472 3.846004 0.013218 -11.087234 -In 0.0 2.925 3.00399 3.846004 0.013218 -11.087234 -In 2.925 5.85055 0.36871 3.846004 0.013218 -11.087234 -P 1.4625 2.92528 4.57185 -3.846004 -0.013218 11.087234 -P 4.3875 5.85082 1.93657 -3.846004 -0.013218 11.087234 -P 1.4625 5.85027 1.72584 -3.846004 -0.013218 11.087234 -P 4.3875 8.77582 4.94056 -3.846004 -0.013218 11.087234 -8 -Lattice="5.85 5.8511 0.565257988 0.0 5.85 0.147038716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26131527 stress="591.11425 -0.19425 -123.31882 -0.19425 -54.05329 -2.33238 -123.31882 -2.33238 479.63165" pbc="T T T" -In 0.0 0.0 0.0 3.81587 0.012426 -11.083471 -In 2.925 2.92555 3.20763 3.81587 0.012426 -11.083471 -In 0.0 2.925 2.99852 3.81587 0.012426 -11.083471 -In 2.925 5.85055 0.35615 3.81587 0.012426 -11.083471 -P 1.4625 2.92528 4.56557 -3.81587 -0.012426 11.083471 -P 4.3875 5.85082 1.9232 -3.81587 -0.012426 11.083471 -P 1.4625 5.85027 1.71409 -3.81587 -0.012426 11.083471 -P 4.3875 8.77582 4.92172 -3.81587 -0.012426 11.083471 -8 -Lattice="5.85 5.8511 0.501270106 0.0 5.85 0.072286706 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.23576264 stress="592.4452 -0.02639 -126.48677 -0.02639 -54.262 -1.16885 -126.48677 -1.16885 479.63023" pbc="T T T" -In 0.0 0.0 0.0 3.915931 0.006606 -11.095965 -In 2.925 2.92555 3.17564 3.915931 0.006606 -11.095965 -In 0.0 2.925 2.96114 3.915931 0.006606 -11.095965 -In 2.925 5.85055 0.28678 3.915931 0.006606 -11.095965 -P 1.4625 2.92528 4.53089 -3.915931 -0.006606 11.095965 -P 4.3875 5.85082 1.85652 -3.915931 -0.006606 11.095965 -P 1.4625 5.85027 1.64203 -3.915931 -0.006606 11.095965 -P 4.3875 8.77582 4.81767 -3.915931 -0.006606 11.095965 -8 -Lattice="5.85 5.8511 0.270031808 0.0 5.85 0.517236337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.57834149 stress="572.81942 0.66876 73.12751 0.66876 -50.68542 -7.1492 73.12751 -7.1492 480.36949" pbc="T T T" -In 0.0 0.0 0.0 -2.244173 0.032119 -10.939761 -In 2.925 2.92555 3.06002 -2.244173 0.032119 -10.939761 -In 0.0 2.925 3.18362 -2.244173 0.032119 -10.939761 -In 2.925 5.85055 0.39363 -2.244173 0.032119 -10.939761 -P 1.4625 2.92528 4.58432 2.244173 -0.032119 10.939761 -P 4.3875 5.85082 1.79433 2.244173 -0.032119 10.939761 -P 1.4625 5.85027 1.91794 2.244173 -0.032119 10.939761 -P 4.3875 8.77582 4.97795 2.244173 -0.032119 10.939761 -8 -Lattice="5.85 5.8511 0.539953088 0.0 5.85 0.057009615 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.08078438 stress="599.48152 -0.00539 -142.53642 -0.00539 -54.60637 -0.9413 -142.53642 -0.9413 480.12459" pbc="T T T" -In 0.0 0.0 0.0 4.420719 0.005276 -11.163799 -In 2.925 2.92555 3.19498 4.420719 0.005276 -11.163799 -In 0.0 2.925 2.9535 4.420719 0.005276 -11.163799 -In 2.925 5.85055 0.29848 4.420719 0.005276 -11.163799 -P 1.4625 2.92528 4.53674 -4.420719 -0.005276 11.163799 -P 4.3875 5.85082 1.88172 -4.420719 -0.005276 11.163799 -P 1.4625 5.85027 1.64025 -4.420719 -0.005276 11.163799 -P 4.3875 8.77582 4.83522 -4.420719 -0.005276 11.163799 -8 -Lattice="5.85 5.8511 0.553272341 0.0 5.85 0.095413678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.1541524 stress="596.10212 -0.09549 -135.08113 -0.09549 -54.40029 -1.54576 -135.08113 -1.54576 479.91691" pbc="T T T" -In 0.0 0.0 0.0 4.185585 0.008393 -11.131248 -In 2.925 2.92555 3.20164 4.185585 0.008393 -11.131248 -In 0.0 2.925 2.97271 4.185585 0.008393 -11.131248 -In 2.925 5.85055 0.32434 4.185585 0.008393 -11.131248 -P 1.4625 2.92528 4.54967 -4.185585 -0.008393 11.131248 -P 4.3875 5.85082 1.90131 -4.185585 -0.008393 11.131248 -P 1.4625 5.85027 1.67238 -4.185585 -0.008393 11.131248 -P 4.3875 8.77582 4.87401 -4.185585 -0.008393 11.131248 -8 -Lattice="5.85 5.8511 0.16745408 0.0 5.85 0.178610834 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80812943 stress="566.40119 0.15005 3.28042 0.15005 -52.71411 -2.58407 3.28042 -2.58407 477.64718" pbc="T T T" -In 0.0 0.0 0.0 -0.100806 0.014437 -10.84027 -In 2.925 2.92555 3.00873 -0.100806 0.014437 -10.84027 -In 0.0 2.925 3.01431 -0.100806 0.014437 -10.84027 -In 2.925 5.85055 0.17303 -0.100806 0.014437 -10.84027 -P 1.4625 2.92528 4.47402 0.100806 -0.014437 10.84027 -P 4.3875 5.85082 1.63274 0.100806 -0.014437 10.84027 -P 1.4625 5.85027 1.63832 0.100806 -0.014437 10.84027 -P 4.3875 8.77582 4.64705 0.100806 -0.014437 10.84027 -8 -Lattice="5.85 5.8511 0.316319771 0.0 5.85 0.621625814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.45862654 stress="576.33483 0.82639 90.69797 0.82639 -49.65088 -8.92153 90.69797 -8.92153 481.63767" pbc="T T T" -In 0.0 0.0 0.0 -2.777786 0.039703 -10.992063 -In 2.925 2.92555 3.08316 -2.777786 0.039703 -10.992063 -In 0.0 2.925 3.23581 -2.777786 0.039703 -10.992063 -In 2.925 5.85055 0.46897 -2.777786 0.039703 -10.992063 -P 1.4625 2.92528 4.62199 2.777786 -0.039703 10.992063 -P 4.3875 5.85082 1.85515 2.777786 -0.039703 10.992063 -P 1.4625 5.85027 2.0078 2.777786 -0.039703 10.992063 -P 4.3875 8.77582 5.09096 2.777786 -0.039703 10.992063 -8 -Lattice="5.85 5.8511 0.167155493 0.0 5.85 0.005828772 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7335534 stress="570.16254 0.13538 -47.3366 0.13538 -53.16803 -0.08935 -47.3366 -0.08935 477.64054" pbc="T T T" -In 0.0 0.0 0.0 1.459866 0.000727 -10.875068 -In 2.925 2.92555 3.00858 1.459866 0.000727 -10.875068 -In 0.0 2.925 2.92791 1.459866 0.000727 -10.875068 -In 2.925 5.85055 0.08649 1.459866 0.000727 -10.875068 -P 1.4625 2.92528 4.43075 -1.459866 -0.000727 10.875068 -P 4.3875 5.85082 1.58932 -1.459866 -0.000727 10.875068 -P 1.4625 5.85027 1.50866 -1.459866 -0.000727 10.875068 -P 4.3875 8.77582 4.51724 -1.459866 -0.000727 10.875068 -8 -Lattice="5.85 5.8511 0.325529552 0.0 5.85 0.423010788 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7539424 stress="566.33008 0.33137 28.72548 0.33137 -51.28722 -5.68586 28.72548 -5.68586 479.11569" pbc="T T T" -In 0.0 0.0 0.0 -0.882311 0.027069 -10.862923 -In 2.925 2.92555 3.08776 -0.882311 0.027069 -10.862923 -In 0.0 2.925 3.13651 -0.882311 0.027069 -10.862923 -In 2.925 5.85055 0.37427 -0.882311 0.027069 -10.862923 -P 1.4625 2.92528 4.57464 0.882311 -0.027069 10.862923 -P 4.3875 5.85082 1.8124 0.882311 -0.027069 10.862923 -P 1.4625 5.85027 1.86114 0.882311 -0.027069 10.862923 -P 4.3875 8.77582 4.94891 0.882311 -0.027069 10.862923 -8 -Lattice="5.85 5.8511 0.504065362 0.0 5.85 0.207661535 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53130782 stress="578.62319 -0.19986 -87.24014 -0.19986 -53.23819 -3.13175 -87.24014 -3.13175 478.83811" pbc="T T T" -In 0.0 0.0 0.0 2.691669 0.016932 -10.963381 -In 2.925 2.92555 3.17703 2.691669 0.016932 -10.963381 -In 0.0 2.925 3.02883 2.691669 0.016932 -10.963381 -In 2.925 5.85055 0.35586 2.691669 0.016932 -10.963381 -P 1.4625 2.92528 4.56543 -2.691669 -0.016932 10.963381 -P 4.3875 5.85082 1.89246 -2.691669 -0.016932 10.963381 -P 1.4625 5.85027 1.74426 -2.691669 -0.016932 10.963381 -P 4.3875 8.77582 4.9213 -2.691669 -0.016932 10.963381 -8 -Lattice="5.85 5.8511 0.148950657 0.0 5.85 0.282647396 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7439547 stress="568.43939 0.34305 39.30557 0.34305 -52.37857 -3.96506 39.30557 -3.96506 478.34314" pbc="T T T" -In 0.0 0.0 0.0 -1.209868 0.020858 -10.867866 -In 2.925 2.92555 2.99948 -1.209868 0.020858 -10.867866 -In 0.0 2.925 3.06632 -1.209868 0.020858 -10.867866 -In 2.925 5.85055 0.2158 -1.209868 0.020858 -10.867866 -P 1.4625 2.92528 4.4954 1.209868 -0.020858 10.867866 -P 4.3875 5.85082 1.64487 1.209868 -0.020858 10.867866 -P 1.4625 5.85027 1.71172 1.209868 -0.020858 10.867866 -P 4.3875 8.77582 4.7112 1.209868 -0.020858 10.867866 -8 -Lattice="5.85 5.8511 0.55207889 0.0 5.85 0.562053623 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76303401 stress="563.87293 0.16126 2.94433 0.16126 -49.83624 -7.48635 2.94433 -7.48635 480.10378" pbc="T T T" -In 0.0 0.0 0.0 -0.090385 0.032566 -10.861263 -In 2.925 2.92555 3.20104 -0.090385 0.032566 -10.861263 -In 0.0 2.925 3.20603 -0.090385 0.032566 -10.861263 -In 2.925 5.85055 0.55707 -0.090385 0.032566 -10.861263 -P 1.4625 2.92528 4.66603 0.090385 -0.032566 10.861263 -P 4.3875 5.85082 2.01707 0.090385 -0.032566 10.861263 -P 1.4625 5.85027 2.02206 0.090385 -0.032566 10.861263 -P 4.3875 8.77582 5.2231 0.090385 -0.032566 10.861263 -8 -Lattice="5.85 5.8511 0.003899426 0.0 5.85 0.341457001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4360942 stress="581.73357 0.7231 99.56519 0.7231 -52.61986 -4.92497 99.56519 -4.92497 479.72727" pbc="T T T" -In 0.0 0.0 0.0 -3.070612 0.023744 -11.002173 -In 2.925 2.92555 2.92695 -3.070612 0.023744 -11.002173 -In 0.0 2.925 3.09573 -3.070612 0.023744 -11.002173 -In 2.925 5.85055 0.17268 -3.070612 0.023744 -11.002173 -P 1.4625 2.92528 4.47384 3.070612 -0.023744 11.002173 -P 4.3875 5.85082 1.55079 3.070612 -0.023744 11.002173 -P 1.4625 5.85027 1.71957 3.070612 -0.023744 11.002173 -P 4.3875 8.77582 4.64652 3.070612 -0.023744 11.002173 -8 -Lattice="5.85 5.8511 0.193403139 0.0 5.85 0.268264238 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78367204 stress="566.80657 0.24937 21.99834 0.24937 -52.37055 -3.7617 21.99834 -3.7617 478.12777" pbc="T T T" -In 0.0 0.0 0.0 -0.676982 0.020095 -10.85034 -In 2.925 2.92555 3.0217 -0.676982 0.020095 -10.85034 -In 0.0 2.925 3.05913 -0.676982 0.020095 -10.85034 -In 2.925 5.85055 0.23083 -0.676982 0.020095 -10.85034 -P 1.4625 2.92528 4.50292 0.676982 -0.020095 10.85034 -P 4.3875 5.85082 1.67462 0.676982 -0.020095 10.85034 -P 1.4625 5.85027 1.71205 0.676982 -0.020095 10.85034 -P 4.3875 8.77582 4.73375 0.676982 -0.020095 10.85034 -8 -Lattice="5.85 5.8511 0.320323494 0.0 5.85 0.267133545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79244275 stress="566.43395 0.06098 -15.61691 0.06098 -52.35187 -3.75529 -15.61691 -3.75529 478.09693" pbc="T T T" -In 0.0 0.0 0.0 0.480833 0.0202 -10.846468 -In 2.925 2.92555 3.08516 0.480833 0.0202 -10.846468 -In 0.0 2.925 3.05857 0.480833 0.0202 -10.846468 -In 2.925 5.85055 0.29373 0.480833 0.0202 -10.846468 -P 1.4625 2.92528 4.53436 -0.480833 -0.0202 10.846468 -P 4.3875 5.85082 1.76953 -0.480833 -0.0202 10.846468 -P 1.4625 5.85027 1.74293 -0.480833 -0.0202 10.846468 -P 4.3875 8.77582 4.82809 -0.480833 -0.0202 10.846468 -8 -Lattice="5.85 5.8511 0.665976667 0.0 5.85 0.264620698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29577447 stress="588.8817 -0.42447 -118.40134 -0.42447 -53.44797 -4.03261 -118.40134 -4.03261 479.83515" pbc="T T T" -In 0.0 0.0 0.0 3.659629 0.020354 -11.065257 -In 2.925 2.92555 3.25799 3.659629 0.020354 -11.065257 -In 0.0 2.925 3.05731 3.659629 0.020354 -11.065257 -In 2.925 5.85055 0.4653 3.659629 0.020354 -11.065257 -P 1.4625 2.92528 4.62015 -3.659629 -0.020354 11.065257 -P 4.3875 5.85082 2.02814 -3.659629 -0.020354 11.065257 -P 1.4625 5.85027 1.82746 -3.659629 -0.020354 11.065257 -P 4.3875 8.77582 5.08545 -3.659629 -0.020354 11.065257 -8 -Lattice="5.85 5.8511 0.39927179 0.0 5.85 0.256862186 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73895195 stress="568.91031 -0.06058 -41.84579 -0.06058 -52.53584 -3.66813 -41.84579 -3.66813 478.23645" pbc="T T T" -In 0.0 0.0 0.0 1.288686 0.019799 -10.870419 -In 2.925 2.92555 3.12464 1.288686 0.019799 -10.870419 -In 0.0 2.925 3.05343 1.288686 0.019799 -10.870419 -In 2.925 5.85055 0.32807 1.288686 0.019799 -10.870419 -P 1.4625 2.92528 4.55153 -1.288686 -0.019799 10.870419 -P 4.3875 5.85082 1.82617 -1.288686 -0.019799 10.870419 -P 1.4625 5.85027 1.75496 -1.288686 -0.019799 10.870419 -P 4.3875 8.77582 4.8796 -1.288686 -0.019799 10.870419 -8 -Lattice="5.85 5.8511 0.390402924 0.0 5.85 0.54547631 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6904893 stress="567.35778 0.46613 45.88313 0.46613 -50.15992 -7.37445 45.88313 -7.37445 480.20856" pbc="T T T" -In 0.0 0.0 0.0 -1.405385 0.032511 -10.892042 -In 2.925 2.92555 3.1202 -1.405385 0.032511 -10.892042 -In 0.0 2.925 3.19774 -1.405385 0.032511 -10.892042 -In 2.925 5.85055 0.46794 -1.405385 0.032511 -10.892042 -P 1.4625 2.92528 4.62147 1.405385 -0.032511 10.892042 -P 4.3875 5.85082 1.89167 1.405385 -0.032511 10.892042 -P 1.4625 5.85027 1.96921 1.405385 -0.032511 10.892042 -P 4.3875 8.77582 5.08941 1.405385 -0.032511 10.892042 -8 -Lattice="5.85 5.8511 0.066312298 0.0 5.85 0.439982374 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34245514 stress="584.67897 0.91436 110.46195 0.91436 -51.93595 -6.3388 110.46195 -6.3388 480.59732" pbc="T T T" -In 0.0 0.0 0.0 -3.404863 0.02893 -11.04106 -In 2.925 2.92555 2.95816 -3.404863 0.02893 -11.04106 -In 0.0 2.925 3.14499 -3.404863 0.02893 -11.04106 -In 2.925 5.85055 0.25315 -3.404863 0.02893 -11.04106 -P 1.4625 2.92528 4.51407 3.404863 -0.02893 11.04106 -P 4.3875 5.85082 1.62223 3.404863 -0.02893 11.04106 -P 1.4625 5.85027 1.80906 3.404863 -0.02893 11.04106 -P 4.3875 8.77582 4.76722 3.404863 -0.02893 11.04106 -8 -Lattice="5.85 5.8511 0.079667286 0.0 5.85 0.091938074 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81259133 stress="566.56323 0.14496 3.60084 0.14496 -52.89802 -1.3627 3.60084 -1.3627 477.39268" pbc="T T T" -In 0.0 0.0 0.0 -0.110919 0.00781 -10.838883 -In 2.925 2.92555 2.96483 -0.110919 0.00781 -10.838883 -In 0.0 2.925 2.97097 -0.110919 0.00781 -10.838883 -In 2.925 5.85055 0.0858 -0.110919 0.00781 -10.838883 -P 1.4625 2.92528 4.4304 0.110919 -0.00781 10.838883 -P 4.3875 5.85082 1.54523 0.110919 -0.00781 10.838883 -P 1.4625 5.85027 1.55137 0.110919 -0.00781 10.838883 -P 4.3875 8.77582 4.5162 0.110919 -0.00781 10.838883 -8 -Lattice="5.85 5.8511 0.434929229 0.0 5.85 0.432935276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78237822 stress="564.92853 0.13876 -0.59203 0.13876 -51.13788 -5.78543 -0.59203 -5.78543 479.09044" pbc="T T T" -In 0.0 0.0 0.0 0.017969 0.027408 -10.850644 -In 2.925 2.92555 3.14246 0.017969 0.027408 -10.850644 -In 0.0 2.925 3.14147 0.017969 0.027408 -10.850644 -In 2.925 5.85055 0.43393 0.017969 0.027408 -10.850644 -P 1.4625 2.92528 4.60447 -0.017969 -0.027408 10.850644 -P 4.3875 5.85082 1.89693 -0.017969 -0.027408 10.850644 -P 1.4625 5.85027 1.89593 -0.017969 -0.027408 10.850644 -P 4.3875 8.77582 5.0384 -0.017969 -0.027408 10.850644 -8 -Lattice="5.85 5.8511 0.145816736 0.0 5.85 0.366731825 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63785271 stress="572.28683 0.541 65.09423 0.541 -52.00446 -5.09429 65.09423 -5.09429 479.17607" pbc="T T T" -In 0.0 0.0 0.0 -2.00291 0.024996 -10.913747 -In 2.925 2.92555 2.99791 -2.00291 0.024996 -10.913747 -In 0.0 2.925 3.10837 -2.00291 0.024996 -10.913747 -In 2.925 5.85055 0.25627 -2.00291 0.024996 -10.913747 -P 1.4625 2.92528 4.51564 2.00291 -0.024996 10.913747 -P 4.3875 5.85082 1.66355 2.00291 -0.024996 10.913747 -P 1.4625 5.85027 1.774 2.00291 -0.024996 10.913747 -P 4.3875 8.77582 4.77191 2.00291 -0.024996 10.913747 -8 -Lattice="5.85 5.8511 0.695874548 0.0 5.85 0.179435077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.96935603 stress="604.28283 -0.3556 -152.56049 -0.3556 -54.54324 -2.88702 -152.56049 -2.88702 480.59092" pbc="T T T" -In 0.0 0.0 0.0 4.736385 0.014254 -11.209242 -In 2.925 2.92555 3.27294 4.736385 0.014254 -11.209242 -In 0.0 2.925 3.01472 4.736385 0.014254 -11.209242 -In 2.925 5.85055 0.43765 4.736385 0.014254 -11.209242 -P 1.4625 2.92528 4.60633 -4.736385 -0.014254 11.209242 -P 4.3875 5.85082 2.02926 -4.736385 -0.014254 11.209242 -P 1.4625 5.85027 1.77104 -4.736385 -0.014254 11.209242 -P 4.3875 8.77582 5.04398 -4.736385 -0.014254 11.209242 -8 -Lattice="5.85 5.8511 0.020660662 0.0 5.85 0.443970761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21701939 stress="590.3147 1.03436 125.22236 1.03436 -52.13655 -6.51801 125.22236 -6.51801 481.00901" pbc="T T T" -In 0.0 0.0 0.0 -3.865391 0.029376 -11.094814 -In 2.925 2.92555 2.93533 -3.865391 0.029376 -11.094814 -In 0.0 2.925 3.14699 -3.865391 0.029376 -11.094814 -In 2.925 5.85055 0.23232 -3.865391 0.029376 -11.094814 -P 1.4625 2.92528 4.50366 3.865391 -0.029376 11.094814 -P 4.3875 5.85082 1.58899 3.865391 -0.029376 11.094814 -P 1.4625 5.85027 1.80064 3.865391 -0.029376 11.094814 -P 4.3875 8.77582 4.73597 3.865391 -0.029376 11.094814 -8 -Lattice="5.85 5.8511 0.293856846 0.0 5.85 0.277336311 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79944176 stress="566.02119 0.11427 -4.84667 0.11427 -52.28007 -3.87375 -4.84667 -3.87375 478.11984" pbc="T T T" -In 0.0 0.0 0.0 0.149324 0.020668 -10.843242 -In 2.925 2.92555 3.07193 0.149324 0.020668 -10.843242 -In 0.0 2.925 3.06367 0.149324 0.020668 -10.843242 -In 2.925 5.85055 0.2856 0.149324 0.020668 -10.843242 -P 1.4625 2.92528 4.5303 -0.149324 -0.020668 10.843242 -P 4.3875 5.85082 1.75223 -0.149324 -0.020668 10.843242 -P 1.4625 5.85027 1.74397 -0.149324 -0.020668 10.843242 -P 4.3875 8.77582 4.81589 -0.149324 -0.020668 10.843242 -8 -Lattice="5.85 5.8511 0.134574561 0.0 5.85 0.679754985 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.79759717 stress="604.55436 1.58161 162.5677 1.58161 -49.88695 -11.10072 162.5677 -11.10072 484.24915" pbc="T T T" -In 0.0 0.0 0.0 -5.015669 0.052633 -11.268268 -In 2.925 2.92555 2.99229 -5.015669 0.052633 -11.268268 -In 0.0 2.925 3.26488 -5.015669 0.052633 -11.268268 -In 2.925 5.85055 0.40716 -5.015669 0.052633 -11.268268 -P 1.4625 2.92528 4.59108 5.015669 -0.052633 11.268268 -P 4.3875 5.85082 1.73337 5.015669 -0.052633 11.268268 -P 1.4625 5.85027 2.00596 5.015669 -0.052633 11.268268 -P 4.3875 8.77582 4.99825 5.015669 -0.052633 11.268268 -8 -Lattice="5.85 5.8511 0.523165915 0.0 5.85 0.58002804 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75020027 stress="564.14959 0.25744 16.83481 0.25744 -49.64755 -7.75679 16.83481 -7.75679 480.29464" pbc="T T T" -In 0.0 0.0 0.0 -0.514969 0.033508 -10.867195 -In 2.925 2.92555 3.18658 -0.514969 0.033508 -10.867195 -In 0.0 2.925 3.21501 -0.514969 0.033508 -10.867195 -In 2.925 5.85055 0.5516 -0.514969 0.033508 -10.867195 -P 1.4625 2.92528 4.6633 0.514969 -0.033508 10.867195 -P 4.3875 5.85082 1.99988 0.514969 -0.033508 10.867195 -P 1.4625 5.85027 2.02831 0.514969 -0.033508 10.867195 -P 4.3875 8.77582 5.2149 0.514969 -0.033508 10.867195 -8 -Lattice="5.85 5.8511 0.689639821 0.0 5.85 0.665279931 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74299885 stress="563.00567 0.09101 -7.24998 0.09101 -48.55521 -9.02005 -7.24998 -9.02005 481.07189" pbc="T T T" -In 0.0 0.0 0.0 0.220557 0.038136 -10.872343 -In 2.925 2.92555 3.26982 0.220557 0.038136 -10.872343 -In 0.0 2.925 3.25764 0.220557 0.038136 -10.872343 -In 2.925 5.85055 0.67746 0.220557 0.038136 -10.872343 -P 1.4625 2.92528 4.72623 -0.220557 -0.038136 10.872343 -P 4.3875 5.85082 2.14605 -0.220557 -0.038136 10.872343 -P 1.4625 5.85027 2.13387 -0.220557 -0.038136 10.872343 -P 4.3875 8.77582 5.40369 -0.220557 -0.038136 10.872343 -8 -Lattice="5.85 5.8511 0.438370589 0.0 5.85 0.608695232 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66399993 stress="567.47479 0.49969 50.52395 0.49969 -49.45054 -8.33205 50.52395 -8.33205 480.82499" pbc="T T T" -In 0.0 0.0 0.0 -1.544564 0.036106 -10.904664 -In 2.925 2.92555 3.14419 -1.544564 0.036106 -10.904664 -In 0.0 2.925 3.22935 -1.544564 0.036106 -10.904664 -In 2.925 5.85055 0.52353 -1.544564 0.036106 -10.904664 -P 1.4625 2.92528 4.64927 1.544564 -0.036106 10.904664 -P 4.3875 5.85082 1.94345 1.544564 -0.036106 10.904664 -P 1.4625 5.85027 2.02861 1.544564 -0.036106 10.904664 -P 4.3875 8.77582 5.1728 1.544564 -0.036106 10.904664 -8 -Lattice="5.85 5.8511 0.051692673 0.0 5.85 0.036295632 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81376554 stress="566.60809 0.13524 -4.51064 0.13524 -52.95612 -0.54233 -4.51064 -0.54233 477.30723" pbc="T T T" -In 0.0 0.0 0.0 0.139145 0.003141 -10.838635 -In 2.925 2.92555 2.95085 0.139145 0.003141 -10.838635 -In 0.0 2.925 2.94315 0.139145 0.003141 -10.838635 -In 2.925 5.85055 0.04399 0.139145 0.003141 -10.838635 -P 1.4625 2.92528 4.4095 -0.139145 -0.003141 10.838635 -P 4.3875 5.85082 1.51034 -0.139145 -0.003141 10.838635 -P 1.4625 5.85027 1.50264 -0.139145 -0.003141 10.838635 -P 4.3875 8.77582 4.45349 -0.139145 -0.003141 10.838635 -8 -Lattice="5.85 5.8511 0.502966039 0.0 5.85 0.637431953 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69316334 stress="565.68763 0.41804 39.92783 0.41804 -49.02556 -8.70294 39.92783 -8.70294 480.98248" pbc="T T T" -In 0.0 0.0 0.0 -1.218937 0.037254 -10.89293 -In 2.925 2.92555 3.17648 -1.218937 0.037254 -10.89293 -In 0.0 2.925 3.24372 -1.218937 0.037254 -10.89293 -In 2.925 5.85055 0.5702 -1.218937 0.037254 -10.89293 -P 1.4625 2.92528 4.6726 1.218937 -0.037254 10.89293 -P 4.3875 5.85082 1.99908 1.218937 -0.037254 10.89293 -P 1.4625 5.85027 2.06632 1.218937 -0.037254 10.89293 -P 4.3875 8.77582 5.2428 1.218937 -0.037254 10.89293 -8 -Lattice="5.85 5.8511 0.096096977 0.0 5.85 0.684587025 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6399728 stress="611.53762 1.74252 175.55319 1.74252 -50.04815 -11.44765 175.55319 -11.44765 484.73561" pbc="T T T" -In 0.0 0.0 0.0 -5.428586 0.05482 -11.333171 -In 2.925 2.92555 2.97305 -5.428586 0.05482 -11.333171 -In 0.0 2.925 3.26729 -5.428586 0.05482 -11.333171 -In 2.925 5.85055 0.39034 -5.428586 0.05482 -11.333171 -P 1.4625 2.92528 4.58267 5.428586 -0.05482 11.333171 -P 4.3875 5.85082 1.70572 5.428586 -0.05482 11.333171 -P 1.4625 5.85027 1.99996 5.428586 -0.05482 11.333171 -P 4.3875 8.77582 4.97301 5.428586 -0.05482 11.333171 -8 -Lattice="5.85 5.8511 0.10913754 0.0 5.85 0.025857557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79301852 stress="567.5263 0.12586 -24.4123 0.12586 -53.01706 -0.3892 -24.4123 -0.3892 477.38761" pbc="T T T" -In 0.0 0.0 0.0 0.752917 0.00234 -10.848142 -In 2.925 2.92555 2.97957 0.752917 0.00234 -10.848142 -In 0.0 2.925 2.93793 0.752917 0.00234 -10.848142 -In 2.925 5.85055 0.0675 0.752917 0.00234 -10.848142 -P 1.4625 2.92528 4.42125 -0.752917 -0.00234 10.848142 -P 4.3875 5.85082 1.55082 -0.752917 -0.00234 10.848142 -P 1.4625 5.85027 1.50918 -0.752917 -0.00234 10.848142 -P 4.3875 8.77582 4.48875 -0.752917 -0.00234 10.848142 -8 -Lattice="5.85 5.8511 0.567801296 0.0 5.85 0.00780721 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.82732118 stress="611.05854 0.12165 -165.49005 0.12165 -55.13627 -0.15499 -165.49005 -0.15499 480.88855" pbc="T T T" -In 0.0 0.0 0.0 5.149342 0.001429 -11.273521 -In 2.925 2.92555 3.2089 5.149342 0.001429 -11.273521 -In 0.0 2.925 2.9289 5.149342 0.001429 -11.273521 -In 2.925 5.85055 0.2878 5.149342 0.001429 -11.273521 -P 1.4625 2.92528 4.5314 -5.149342 -0.001429 11.273521 -P 4.3875 5.85082 1.8903 -5.149342 -0.001429 11.273521 -P 1.4625 5.85027 1.61031 -5.149342 -0.001429 11.273521 -P 4.3875 8.77582 4.81921 -5.149342 -0.001429 11.273521 -8 -Lattice="5.85 5.8511 0.205531287 0.0 5.85 0.190847277 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80699389 stress="566.37895 0.12165 -4.30063 0.12165 -52.67575 -2.74984 -4.30063 -2.74984 477.69693" pbc="T T T" -In 0.0 0.0 0.0 0.132627 0.015331 -10.840664 -In 2.925 2.92555 3.02777 0.132627 0.015331 -10.840664 -In 0.0 2.925 3.02042 0.132627 0.015331 -10.840664 -In 2.925 5.85055 0.19819 0.132627 0.015331 -10.840664 -P 1.4625 2.92528 4.48659 -0.132627 -0.015331 10.840664 -P 4.3875 5.85082 1.66436 -0.132627 -0.015331 10.840664 -P 1.4625 5.85027 1.65702 -0.132627 -0.015331 10.840664 -P 4.3875 8.77582 4.68478 -0.132627 -0.015331 10.840664 -8 -Lattice="5.85 5.8511 0.265544536 0.0 5.85 0.567654348 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47479948 stress="576.59517 0.8151 89.56442 0.8151 -50.30085 -8.04887 89.56442 -8.04887 481.11971" pbc="T T T" -In 0.0 0.0 0.0 -2.747623 0.035888 -10.98462 -In 2.925 2.92555 3.05777 -2.747623 0.035888 -10.98462 -In 0.0 2.925 3.20883 -2.747623 0.035888 -10.98462 -In 2.925 5.85055 0.4166 -2.747623 0.035888 -10.98462 -P 1.4625 2.92528 4.5958 2.747623 -0.035888 10.98462 -P 4.3875 5.85082 1.80357 2.747623 -0.035888 10.98462 -P 1.4625 5.85027 1.95463 2.747623 -0.035888 10.98462 -P 4.3875 8.77582 5.0124 2.747623 -0.035888 10.98462 -8 -Lattice="5.85 5.8511 0.442106613 0.0 5.85 0.372372178 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77478411 stress="566.06249 0.01432 -20.52536 0.01432 -51.67216 -5.06348 -20.52536 -5.06348 478.73471" pbc="T T T" -In 0.0 0.0 0.0 0.630787 0.025262 -10.853695 -In 2.925 2.92555 3.14605 0.630787 0.025262 -10.853695 -In 0.0 2.925 3.11119 0.630787 0.025262 -10.853695 -In 2.925 5.85055 0.40724 0.630787 0.025262 -10.853695 -P 1.4625 2.92528 4.59112 -0.630787 -0.025262 10.853695 -P 4.3875 5.85082 1.88717 -0.630787 -0.025262 10.853695 -P 1.4625 5.85027 1.85231 -0.630787 -0.025262 10.853695 -P 4.3875 8.77582 4.99836 -0.630787 -0.025262 10.853695 -8 -Lattice="5.85 5.8511 0.289831955 0.0 5.85 0.165032628 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76082939 stress="568.58071 0.01761 -36.62043 0.01761 -52.8679 -2.42509 -36.62043 -2.42509 477.79568" pbc="T T T" -In 0.0 0.0 0.0 1.128851 0.013691 -10.861694 -In 2.925 2.92555 3.06992 1.128851 0.013691 -10.861694 -In 0.0 2.925 3.00752 1.128851 0.013691 -10.861694 -In 2.925 5.85055 0.22743 1.128851 0.013691 -10.861694 -P 1.4625 2.92528 4.50122 -1.128851 -0.013691 10.861694 -P 4.3875 5.85082 1.72113 -1.128851 -0.013691 10.861694 -P 1.4625 5.85027 1.65873 -1.128851 -0.013691 10.861694 -P 4.3875 8.77582 4.72865 -1.128851 -0.013691 10.861694 -8 -Lattice="5.85 5.8511 0.303987226 0.0 5.85 0.481410948 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67696621 stress="568.94794 0.50558 52.39742 0.50558 -50.87481 -6.52362 52.39742 -6.52362 479.76979" pbc="T T T" -In 0.0 0.0 0.0 -1.607928 0.029734 -10.896892 -In 2.925 2.92555 3.07699 -1.607928 0.029734 -10.896892 -In 0.0 2.925 3.16571 -1.607928 0.029734 -10.896892 -In 2.925 5.85055 0.3927 -1.607928 0.029734 -10.896892 -P 1.4625 2.92528 4.58385 1.607928 -0.029734 10.896892 -P 4.3875 5.85082 1.81084 1.607928 -0.029734 10.896892 -P 1.4625 5.85027 1.89956 1.607928 -0.029734 10.896892 -P 4.3875 8.77582 4.97655 1.607928 -0.029734 10.896892 -8 -Lattice="5.85 5.8511 0.670664651 0.0 5.85 0.36408287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49616665 stress="578.73914 -0.41883 -90.43184 -0.41883 -52.31824 -5.24535 -90.43184 -5.24535 479.62931" pbc="T T T" -In 0.0 0.0 0.0 2.785974 0.025832 -10.975623 -In 2.925 2.92555 3.26033 2.785974 0.025832 -10.975623 -In 0.0 2.925 3.10704 2.785974 0.025832 -10.975623 -In 2.925 5.85055 0.51737 2.785974 0.025832 -10.975623 -P 1.4625 2.92528 4.64619 -2.785974 -0.025832 10.975623 -P 4.3875 5.85082 2.05652 -2.785974 -0.025832 10.975623 -P 1.4625 5.85027 1.90323 -2.785974 -0.025832 10.975623 -P 4.3875 8.77582 5.16356 -2.785974 -0.025832 10.975623 -8 -Lattice="5.85 5.8511 0.095550385 0.0 5.85 0.286497882 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68542851 stress="571.02828 0.43116 56.17143 0.43116 -52.48536 -4.04909 56.17143 -4.04909 478.57614" pbc="T T T" -In 0.0 0.0 0.0 -1.729653 0.021041 -10.893756 -In 2.925 2.92555 2.97278 -1.729653 0.021041 -10.893756 -In 0.0 2.925 3.06825 -1.729653 0.021041 -10.893756 -In 2.925 5.85055 0.19102 -1.729653 0.021041 -10.893756 -P 1.4625 2.92528 4.48301 1.729653 -0.021041 10.893756 -P 4.3875 5.85082 1.60579 1.729653 -0.021041 10.893756 -P 1.4625 5.85027 1.70126 1.729653 -0.021041 10.893756 -P 4.3875 8.77582 4.67404 1.729653 -0.021041 10.893756 -8 -Lattice="5.85 5.8511 0.556955106 0.0 5.85 0.417293089 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72335907 stress="567.77804 -0.13222 -41.17495 -0.13222 -51.39953 -5.6828 -41.17495 -5.6828 479.17589" pbc="T T T" -In 0.0 0.0 0.0 1.264467 0.027417 -10.876296 -In 2.925 2.92555 3.20348 1.264467 0.027417 -10.876296 -In 0.0 2.925 3.13365 1.264467 0.027417 -10.876296 -In 2.925 5.85055 0.48712 1.264467 0.027417 -10.876296 -P 1.4625 2.92528 4.63106 -1.264467 -0.027417 10.876296 -P 4.3875 5.85082 1.98454 -1.264467 -0.027417 10.876296 -P 1.4625 5.85027 1.91471 -1.264467 -0.027417 10.876296 -P 4.3875 8.77582 5.11819 -1.264467 -0.027417 10.876296 -8 -Lattice="5.85 5.8511 0.498855766 0.0 5.85 0.419694906 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76448698 stress="565.90757 -0.01231 -23.33156 -0.01231 -51.29221 -5.65415 -23.33156 -5.65415 479.06174" pbc="T T T" -In 0.0 0.0 0.0 0.71625 0.027159 -10.858352 -In 2.925 2.92555 3.17443 0.71625 0.027159 -10.858352 -In 0.0 2.925 3.13485 0.71625 0.027159 -10.858352 -In 2.925 5.85055 0.45928 0.71625 0.027159 -10.858352 -P 1.4625 2.92528 4.61714 -0.71625 -0.027159 10.858352 -P 4.3875 5.85082 1.94157 -0.71625 -0.027159 10.858352 -P 1.4625 5.85027 1.90199 -0.71625 -0.027159 10.858352 -P 4.3875 8.77582 5.07641 -0.71625 -0.027159 10.858352 -8 -Lattice="5.85 5.8511 0.50789428 0.0 5.85 0.347332899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71230841 stress="569.1705 -0.14173 -47.26521 -0.14173 -51.99641 -4.83208 -47.26521 -4.83208 478.8009" pbc="T T T" -In 0.0 0.0 0.0 1.453767 0.024563 -10.881262 -In 2.925 2.92555 3.17895 1.453767 0.024563 -10.881262 -In 0.0 2.925 3.09867 1.453767 0.024563 -10.881262 -In 2.925 5.85055 0.42761 1.453767 0.024563 -10.881262 -P 1.4625 2.92528 4.60131 -1.453767 -0.024563 10.881262 -P 4.3875 5.85082 1.93025 -1.453767 -0.024563 10.881262 -P 1.4625 5.85027 1.84997 -1.453767 -0.024563 10.881262 -P 4.3875 8.77582 5.02892 -1.453767 -0.024563 10.881262 -8 -Lattice="5.85 5.8511 0.521568818 0.0 5.85 0.165066827 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41091728 stress="584.28293 -0.18352 -105.01045 -0.18352 -53.66989 -2.56182 -105.01045 -2.56182 479.15775" pbc="T T T" -In 0.0 0.0 0.0 3.244172 0.013875 -11.017436 -In 2.925 2.92555 3.18578 3.244172 0.013875 -11.017436 -In 0.0 2.925 3.00753 3.244172 0.013875 -11.017436 -In 2.925 5.85055 0.34332 3.244172 0.013875 -11.017436 -P 1.4625 2.92528 4.55916 -3.244172 -0.013875 11.017436 -P 4.3875 5.85082 1.89494 -3.244172 -0.013875 11.017436 -P 1.4625 5.85027 1.71669 -3.244172 -0.013875 11.017436 -P 4.3875 8.77582 4.90248 -3.244172 -0.013875 11.017436 -8 -Lattice="5.85 5.8511 0.32946727 0.0 5.85 0.422266793 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75682973 stress="566.21492 0.32207 27.34468 0.32207 -51.28766 -5.67371 27.34468 -5.67371 479.10399" pbc="T T T" -In 0.0 0.0 0.0 -0.839904 0.027031 -10.861673 -In 2.925 2.92555 3.08973 -0.839904 0.027031 -10.861673 -In 0.0 2.925 3.13613 -0.839904 0.027031 -10.861673 -In 2.925 5.85055 0.37587 -0.839904 0.027031 -10.861673 -P 1.4625 2.92528 4.57543 0.839904 -0.027031 10.861673 -P 4.3875 5.85082 1.81517 0.839904 -0.027031 10.861673 -P 1.4625 5.85027 1.86157 0.839904 -0.027031 10.861673 -P 4.3875 8.77582 4.9513 0.839904 -0.027031 10.861673 -8 -Lattice="5.85 5.8511 0.048054615 0.0 5.85 0.556724418 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94657606 stress="600.49878 1.39747 151.0372 1.39747 -51.35011 -8.64074 151.0372 -8.64074 482.71688" pbc="T T T" -In 0.0 0.0 0.0 -4.667097 0.0394 -11.208176 -In 2.925 2.92555 2.94903 -4.667097 0.0394 -11.208176 -In 0.0 2.925 3.20336 -4.667097 0.0394 -11.208176 -In 2.925 5.85055 0.30239 -4.667097 0.0394 -11.208176 -P 1.4625 2.92528 4.53869 4.667097 -0.0394 11.208176 -P 4.3875 5.85082 1.63772 4.667097 -0.0394 11.208176 -P 1.4625 5.85027 1.89206 4.667097 -0.0394 11.208176 -P 4.3875 8.77582 4.84108 4.667097 -0.0394 11.208176 -8 -Lattice="5.85 5.8511 0.180868449 0.0 5.85 0.351336078 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70156293 stress="569.59623 0.44099 50.18857 0.44099 -51.99407 -4.84789 50.18857 -4.84789 478.86225" pbc="T T T" -In 0.0 0.0 0.0 -1.543859 0.02427 -10.885925 -In 2.925 2.92555 3.01543 -1.543859 0.02427 -10.885925 -In 0.0 2.925 3.10067 -1.543859 0.02427 -10.885925 -In 2.925 5.85055 0.2661 -1.543859 0.02427 -10.885925 -P 1.4625 2.92528 4.52055 1.543859 -0.02427 10.885925 -P 4.3875 5.85082 1.68599 1.543859 -0.02427 10.885925 -P 1.4625 5.85027 1.77122 1.543859 -0.02427 10.885925 -P 4.3875 8.77582 4.78665 1.543859 -0.02427 10.885925 -8 -Lattice="5.85 5.8511 0.448005939 0.0 5.85 0.154653236 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54065233 stress="578.48132 -0.11537 -86.30182 -0.11537 -53.41599 -2.3667 -86.30182 -2.3667 478.65063" pbc="T T T" -In 0.0 0.0 0.0 2.663507 0.013148 -10.960266 -In 2.925 2.92555 3.149 2.663507 0.013148 -10.960266 -In 0.0 2.925 3.00233 2.663507 0.013148 -10.960266 -In 2.925 5.85055 0.30133 2.663507 0.013148 -10.960266 -P 1.4625 2.92528 4.53816 -2.663507 -0.013148 10.960266 -P 4.3875 5.85082 1.83717 -2.663507 -0.013148 10.960266 -P 1.4625 5.85027 1.69049 -2.663507 -0.013148 10.960266 -P 4.3875 8.77582 4.83949 -2.663507 -0.013148 10.960266 -8 -Lattice="5.85 5.8511 0.634172847 0.0 5.85 0.055130437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.75809166 stress="614.20936 -0.03013 -171.17527 -0.03013 -55.25055 -0.93364 -171.17527 -0.93364 481.08587" pbc="T T T" -In 0.0 0.0 0.0 5.331046 0.004968 -11.302845 -In 2.925 2.92555 3.24209 5.331046 0.004968 -11.302845 -In 0.0 2.925 2.95257 5.331046 0.004968 -11.302845 -In 2.925 5.85055 0.34465 5.331046 0.004968 -11.302845 -P 1.4625 2.92528 4.55983 -5.331046 -0.004968 11.302845 -P 4.3875 5.85082 1.95191 -5.331046 -0.004968 11.302845 -P 1.4625 5.85027 1.66239 -5.331046 -0.004968 11.302845 -P 4.3875 8.77582 4.90448 -5.331046 -0.004968 11.302845 -8 -Lattice="5.85 5.8511 0.555212473 0.0 5.85 0.227357839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46796327 stress="581.3525 -0.26525 -96.56642 -0.26525 -53.28539 -3.43653 -96.56642 -3.43653 479.13279" pbc="T T T" -In 0.0 0.0 0.0 2.98051 0.018199 -10.990892 -In 2.925 2.92555 3.20261 2.98051 0.018199 -10.990892 -In 0.0 2.925 3.03868 2.98051 0.018199 -10.990892 -In 2.925 5.85055 0.39129 2.98051 0.018199 -10.990892 -P 1.4625 2.92528 4.58314 -2.98051 -0.018199 10.990892 -P 4.3875 5.85082 1.93575 -2.98051 -0.018199 10.990892 -P 1.4625 5.85027 1.77182 -2.98051 -0.018199 10.990892 -P 4.3875 8.77582 4.97443 -2.98051 -0.018199 10.990892 -8 -Lattice="5.85 5.8511 0.541489779 0.0 5.85 0.256353763 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54770762 stress="577.52695 -0.2539 -83.95067 -0.2539 -52.95891 -3.79221 -83.95067 -3.79221 478.95352" pbc="T T T" -In 0.0 0.0 0.0 2.588607 0.020024 -10.955159 -In 2.925 2.92555 3.19574 2.588607 0.020024 -10.955159 -In 0.0 2.925 3.05318 2.588607 0.020024 -10.955159 -In 2.925 5.85055 0.39892 2.588607 0.020024 -10.955159 -P 1.4625 2.92528 4.58696 -2.588607 -0.020024 10.955159 -P 4.3875 5.85082 1.93271 -2.588607 -0.020024 10.955159 -P 1.4625 5.85027 1.79014 -2.588607 -0.020024 10.955159 -P 4.3875 8.77582 4.98588 -2.588607 -0.020024 10.955159 -8 -Lattice="5.85 5.8511 0.306332003 0.0 5.85 0.102154963 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68245573 stress="572.31014 0.01726 -59.95595 0.01726 -53.2062 -1.54749 -59.95595 -1.54749 477.96212" pbc="T T T" -In 0.0 0.0 0.0 1.849266 0.008982 -10.897563 -In 2.925 2.92555 3.07817 1.849266 0.008982 -10.897563 -In 0.0 2.925 2.97608 1.849266 0.008982 -10.897563 -In 2.925 5.85055 0.20424 1.849266 0.008982 -10.897563 -P 1.4625 2.92528 4.48962 -1.849266 -0.008982 10.897563 -P 4.3875 5.85082 1.71779 -1.849266 -0.008982 10.897563 -P 1.4625 5.85027 1.6157 -1.849266 -0.008982 10.897563 -P 4.3875 8.77582 4.69387 -1.849266 -0.008982 10.897563 -8 -Lattice="5.85 5.8511 0.47339355 0.0 5.85 0.298209211 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70232185 stress="570.16183 -0.13596 -51.5304 -0.13596 -52.36608 -4.22755 -51.5304 -4.22755 478.57376" pbc="T T T" -In 0.0 0.0 0.0 1.586342 0.022204 -10.886158 -In 2.925 2.92555 3.1617 1.586342 0.022204 -10.886158 -In 0.0 2.925 3.0741 1.586342 0.022204 -10.886158 -In 2.925 5.85055 0.3858 1.586342 0.022204 -10.886158 -P 1.4625 2.92528 4.5804 -1.586342 -0.022204 10.886158 -P 4.3875 5.85082 1.8921 -1.586342 -0.022204 10.886158 -P 1.4625 5.85027 1.80451 -1.586342 -0.022204 10.886158 -P 4.3875 8.77582 4.9662 -1.586342 -0.022204 10.886158 -8 -Lattice="5.85 5.8511 0.633416575 0.0 5.85 0.471990597 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6952961 stress="568.26503 -0.19161 -47.67117 -0.19161 -50.93422 -6.41055 -47.67117 -6.41055 479.63835" pbc="T T T" -In 0.0 0.0 0.0 1.462396 0.029734 -10.888865 -In 2.925 2.92555 3.24171 1.462396 0.029734 -10.888865 -In 0.0 2.925 3.161 1.462396 0.029734 -10.888865 -In 2.925 5.85055 0.5527 1.462396 0.029734 -10.888865 -P 1.4625 2.92528 4.66385 -1.462396 -0.029734 10.888865 -P 4.3875 5.85082 2.05556 -1.462396 -0.029734 10.888865 -P 1.4625 5.85027 1.97485 -1.462396 -0.029734 10.888865 -P 4.3875 8.77582 5.21656 -1.462396 -0.029734 10.888865 -8 -Lattice="5.85 5.8511 0.278406192 0.0 5.85 0.091581122 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70410237 stress="571.3734 0.03856 -54.84421 0.03856 -53.16977 -1.38571 -54.84421 -1.38571 477.85224" pbc="T T T" -In 0.0 0.0 0.0 1.691459 0.008099 -10.887898 -In 2.925 2.92555 3.0642 1.691459 0.008099 -10.887898 -In 0.0 2.925 2.97079 1.691459 0.008099 -10.887898 -In 2.925 5.85055 0.18499 1.691459 0.008099 -10.887898 -P 1.4625 2.92528 4.48 -1.691459 -0.008099 10.887898 -P 4.3875 5.85082 1.6942 -1.691459 -0.008099 10.887898 -P 1.4625 5.85027 1.60079 -1.691459 -0.008099 10.887898 -P 4.3875 8.77582 4.66499 -1.691459 -0.008099 10.887898 -8 -Lattice="5.85 5.8511 0.004190891 0.0 5.85 0.595857263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.64876551 stress="613.18216 1.70184 176.02768 1.70184 -51.34848 -9.74311 176.02768 -9.74311 483.95819" pbc="T T T" -In 0.0 0.0 0.0 -5.45661 0.045529 -11.332184 -In 2.925 2.92555 2.9271 -5.45661 0.045529 -11.332184 -In 0.0 2.925 3.22293 -5.45661 0.045529 -11.332184 -In 2.925 5.85055 0.30002 -5.45661 0.045529 -11.332184 -P 1.4625 2.92528 4.53751 5.45661 -0.045529 11.332184 -P 4.3875 5.85082 1.61461 5.45661 -0.045529 11.332184 -P 1.4625 5.85027 1.91044 5.45661 -0.045529 11.332184 -P 4.3875 8.77582 4.83754 5.45661 -0.045529 11.332184 -8 -Lattice="5.85 5.8511 0.225497372 0.0 5.85 0.617164486 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.26877384 stress="584.84341 1.06705 116.40346 1.06705 -50.03314 -9.18695 116.40346 -9.18695 482.23446" pbc="T T T" -In 0.0 0.0 0.0 -3.574562 0.04168 -11.072169 -In 2.925 2.92555 3.03775 -3.574562 0.04168 -11.072169 -In 0.0 2.925 3.23358 -3.574562 0.04168 -11.072169 -In 2.925 5.85055 0.42133 -3.574562 0.04168 -11.072169 -P 1.4625 2.92528 4.59817 3.574562 -0.04168 11.072169 -P 4.3875 5.85082 1.78591 3.574562 -0.04168 11.072169 -P 1.4625 5.85027 1.98175 3.574562 -0.04168 11.072169 -P 4.3875 8.77582 5.0195 3.574562 -0.04168 11.072169 -8 -Lattice="5.85 5.8511 0.150513642 0.0 5.85 0.476467716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44239522 stress="579.58847 0.83578 96.38872 0.83578 -51.37519 -6.74755 96.38872 -6.74755 480.52765" pbc="T T T" -In 0.0 0.0 0.0 -2.965306 0.030679 -10.997889 -In 2.925 2.92555 3.00026 -2.965306 0.030679 -10.997889 -In 0.0 2.925 3.16323 -2.965306 0.030679 -10.997889 -In 2.925 5.85055 0.31349 -2.965306 0.030679 -10.997889 -P 1.4625 2.92528 4.54425 2.965306 -0.030679 10.997889 -P 4.3875 5.85082 1.6945 2.965306 -0.030679 10.997889 -P 1.4625 5.85027 1.85748 2.965306 -0.030679 10.997889 -P 4.3875 8.77582 4.85774 2.965306 -0.030679 10.997889 -8 -Lattice="5.85 5.8511 0.359963511 0.0 5.85 0.039678503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.49310999 stress="580.8868 0.072 -94.23337 0.072 -53.72427 -0.62497 -94.23337 -0.62497 478.66623" pbc="T T T" -In 0.0 0.0 0.0 2.910486 0.00385 -10.982813 -In 2.925 2.92555 3.10498 2.910486 0.00385 -10.982813 -In 0.0 2.925 2.94484 2.910486 0.00385 -10.982813 -In 2.925 5.85055 0.19982 2.910486 0.00385 -10.982813 -P 1.4625 2.92528 4.48741 -2.910486 -0.00385 10.982813 -P 4.3875 5.85082 1.74239 -2.910486 -0.00385 10.982813 -P 1.4625 5.85027 1.58225 -2.910486 -0.00385 10.982813 -P 4.3875 8.77582 4.68723 -2.910486 -0.00385 10.982813 -8 -Lattice="5.85 5.8511 0.020398142 0.0 5.85 0.589504962 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.73330976 stress="609.44239 1.62158 169.24055 1.62158 -51.27807 -9.51219 169.24055 -9.51219 483.63535" pbc="T T T" -In 0.0 0.0 0.0 -5.240996 0.044218 -11.296993 -In 2.925 2.92555 2.9352 -5.240996 0.044218 -11.296993 -In 0.0 2.925 3.21975 -5.240996 0.044218 -11.296993 -In 2.925 5.85055 0.30495 -5.240996 0.044218 -11.296993 -P 1.4625 2.92528 4.53998 5.240996 -0.044218 11.296993 -P 4.3875 5.85082 1.62517 5.240996 -0.044218 11.296993 -P 1.4625 5.85027 1.90973 5.240996 -0.044218 11.296993 -P 4.3875 8.77582 4.84493 5.240996 -0.044218 11.296993 -8 -Lattice="5.85 5.8511 0.457347025 0.0 5.85 0.30194545 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72240731 stress="569.22153 -0.10714 -45.70318 -0.10714 -52.29874 -4.25651 -45.70318 -4.25651 478.51827" pbc="T T T" -In 0.0 0.0 0.0 1.406724 0.022344 -10.877237 -In 2.925 2.92555 3.15367 1.406724 0.022344 -10.877237 -In 0.0 2.925 3.07597 1.406724 0.022344 -10.877237 -In 2.925 5.85055 0.37965 1.406724 0.022344 -10.877237 -P 1.4625 2.92528 4.57732 -1.406724 -0.022344 10.877237 -P 4.3875 5.85082 1.881 -1.406724 -0.022344 10.877237 -P 1.4625 5.85027 1.8033 -1.406724 -0.022344 10.877237 -P 4.3875 8.77582 4.95697 -1.406724 -0.022344 10.877237 -8 -Lattice="5.85 5.8511 0.139355691 0.0 5.85 0.469192598 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.43545377 stress="580.01588 0.83969 97.52315 0.83969 -51.46417 -6.65278 97.52315 -6.65278 480.49672" pbc="T T T" -In 0.0 0.0 0.0 -3.000926 0.030307 -11.000877 -In 2.925 2.92555 2.99468 -3.000926 0.030307 -11.000877 -In 0.0 2.925 3.1596 -3.000926 0.030307 -11.000877 -In 2.925 5.85055 0.30427 -3.000926 0.030307 -11.000877 -P 1.4625 2.92528 4.53964 3.000926 -0.030307 11.000877 -P 4.3875 5.85082 1.68431 3.000926 -0.030307 11.000877 -P 1.4625 5.85027 1.84923 3.000926 -0.030307 11.000877 -P 4.3875 8.77582 4.84391 3.000926 -0.030307 11.000877 -8 -Lattice="5.85 5.8511 0.509059356 0.0 5.85 0.044671987 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.13656392 stress="596.961 0.03264 -137.01115 0.03264 -54.5011 -0.73841 -137.01115 -0.73841 479.94003" pbc="T T T" -In 0.0 0.0 0.0 4.246624 0.004304 -11.139649 -In 2.925 2.92555 3.17953 4.246624 0.004304 -11.139649 -In 0.0 2.925 2.94734 4.246624 0.004304 -11.139649 -In 2.925 5.85055 0.27687 4.246624 0.004304 -11.139649 -P 1.4625 2.92528 4.52593 -4.246624 -0.004304 11.139649 -P 4.3875 5.85082 1.85546 -4.246624 -0.004304 11.139649 -P 1.4625 5.85027 1.62327 -4.246624 -0.004304 11.139649 -P 4.3875 8.77582 4.8028 -4.246624 -0.004304 11.139649 -8 -Lattice="5.85 5.8511 0.465972482 0.0 5.85 0.044154019 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.25564709 stress="591.57632 0.0432 -124.3505 0.0432 -54.24767 -0.71998 -124.3505 -0.71998 479.54362" pbc="T T T" -In 0.0 0.0 0.0 3.849201 0.004259 -11.08759 -In 2.925 2.92555 3.15799 3.849201 0.004259 -11.08759 -In 0.0 2.925 2.94708 3.849201 0.004259 -11.08759 -In 2.925 5.85055 0.25506 3.849201 0.004259 -11.08759 -P 1.4625 2.92528 4.51503 -3.849201 -0.004259 11.08759 -P 4.3875 5.85082 1.82302 -3.849201 -0.004259 11.08759 -P 1.4625 5.85027 1.61211 -3.849201 -0.004259 11.08759 -P 4.3875 8.77582 4.77009 -3.849201 -0.004259 11.08759 -8 -Lattice="5.85 5.8511 0.146253639 0.0 5.85 0.680349343 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.83556042 stress="602.84101 1.5415 159.25647 1.5415 -49.82164 -11.04812 159.25647 -11.04812 484.14396" pbc="T T T" -In 0.0 0.0 0.0 -4.910541 0.052257 -11.252549 -In 2.925 2.92555 2.99813 -4.910541 0.052257 -11.252549 -In 0.0 2.925 3.26517 -4.910541 0.052257 -11.252549 -In 2.925 5.85055 0.4133 -4.910541 0.052257 -11.252549 -P 1.4625 2.92528 4.59415 4.910541 -0.052257 11.252549 -P 4.3875 5.85082 1.74228 4.910541 -0.052257 11.252549 -P 1.4625 5.85027 2.00933 4.910541 -0.052257 11.252549 -P 4.3875 8.77582 5.00745 4.910541 -0.052257 11.252549 -8 -Lattice="5.85 5.8511 0.041405162 0.0 5.85 0.155089243 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76968583 stress="568.22648 0.24383 33.36582 0.24383 -52.87904 -2.27718 33.36582 -2.27718 477.72352" pbc="T T T" -In 0.0 0.0 0.0 -1.028213 0.012611 -10.857772 -In 2.925 2.92555 2.9457 -1.028213 0.012611 -10.857772 -In 0.0 2.925 3.00254 -1.028213 0.012611 -10.857772 -In 2.925 5.85055 0.09825 -1.028213 0.012611 -10.857772 -P 1.4625 2.92528 4.43662 1.028213 -0.012611 10.857772 -P 4.3875 5.85082 1.53233 1.028213 -0.012611 10.857772 -P 1.4625 5.85027 1.58917 1.028213 -0.012611 10.857772 -P 4.3875 8.77582 4.53487 1.028213 -0.012611 10.857772 -8 -Lattice="5.85 5.8511 0.29457564 0.0 5.85 0.307919678 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79665676 stress="565.83049 0.16153 3.92637 0.16153 -52.09946 -4.24891 3.92637 -4.24891 478.28728" pbc="T T T" -In 0.0 0.0 0.0 -0.120697 0.022204 -10.844271 -In 2.925 2.92555 3.07229 -0.120697 0.022204 -10.844271 -In 0.0 2.925 3.07896 -0.120697 0.022204 -10.844271 -In 2.925 5.85055 0.30125 -0.120697 0.022204 -10.844271 -P 1.4625 2.92528 4.53812 0.120697 -0.022204 10.844271 -P 4.3875 5.85082 1.76041 0.120697 -0.022204 10.844271 -P 1.4625 5.85027 1.76708 0.120697 -0.022204 10.844271 -P 4.3875 8.77582 4.83937 0.120697 -0.022204 10.844271 -8 -Lattice="5.85 5.8511 0.634699217 0.0 5.85 0.240475257 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31590836 stress="588.15212 -0.36854 -116.26029 -0.36854 -53.54363 -3.68523 -116.26029 -3.68523 479.68937" pbc="T T T" -In 0.0 0.0 0.0 3.593389 0.018913 -11.057167 -In 2.925 2.92555 3.24235 3.593389 0.018913 -11.057167 -In 0.0 2.925 3.04524 3.593389 0.018913 -11.057167 -In 2.925 5.85055 0.43759 3.593389 0.018913 -11.057167 -P 1.4625 2.92528 4.60629 -3.593389 -0.018913 11.057167 -P 4.3875 5.85082 1.99864 -3.593389 -0.018913 11.057167 -P 1.4625 5.85027 1.80153 -3.593389 -0.018913 11.057167 -P 4.3875 8.77582 5.04388 -3.593389 -0.018913 11.057167 -8 -Lattice="5.85 5.8511 0.482657829 0.0 5.85 0.428472483 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77376553 stress="565.37536 0.03598 -15.97483 0.03598 -51.19208 -5.74693 -15.97483 -5.74693 479.09132" pbc="T T T" -In 0.0 0.0 0.0 0.490193 0.027375 -10.854353 -In 2.925 2.92555 3.16633 0.490193 0.027375 -10.854353 -In 0.0 2.925 3.13924 0.490193 0.027375 -10.854353 -In 2.925 5.85055 0.45557 0.490193 0.027375 -10.854353 -P 1.4625 2.92528 4.61528 -0.490193 -0.027375 10.854353 -P 4.3875 5.85082 1.93161 -0.490193 -0.027375 10.854353 -P 1.4625 5.85027 1.90452 -0.490193 -0.027375 10.854353 -P 4.3875 8.77582 5.07085 -0.490193 -0.027375 10.854353 -8 -Lattice="5.85 5.8511 0.642421031 0.0 5.85 0.351431324 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52700698 stress="577.49523 -0.37763 -85.79656 -0.37763 -52.35785 -5.05448 -85.79656 -5.05448 479.45952" pbc="T T T" -In 0.0 0.0 0.0 2.642859 0.025186 -10.962364 -In 2.925 2.92555 3.24621 2.642859 0.025186 -10.962364 -In 0.0 2.925 3.10072 2.642859 0.025186 -10.962364 -In 2.925 5.85055 0.49693 2.642859 0.025186 -10.962364 -P 1.4625 2.92528 4.63596 -2.642859 -0.025186 10.962364 -P 4.3875 5.85082 2.03217 -2.642859 -0.025186 10.962364 -P 1.4625 5.85027 1.88668 -2.642859 -0.025186 10.962364 -P 4.3875 8.77582 5.13289 -2.642859 -0.025186 10.962364 -8 -Lattice="5.85 5.8511 0.223812712 0.0 5.85 0.189243319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80405955 stress="566.5193 0.09957 -10.13512 0.09957 -52.68863 -2.73084 -10.13512 -2.73084 477.70214" pbc="T T T" -In 0.0 0.0 0.0 0.31239 0.015251 -10.84201 -In 2.925 2.92555 3.03691 0.31239 0.015251 -10.84201 -In 0.0 2.925 3.01962 0.31239 0.015251 -10.84201 -In 2.925 5.85055 0.20653 0.31239 0.015251 -10.84201 -P 1.4625 2.92528 4.49076 -0.31239 -0.015251 10.84201 -P 4.3875 5.85082 1.67767 -0.31239 -0.015251 10.84201 -P 1.4625 5.85027 1.66039 -0.31239 -0.015251 10.84201 -P 4.3875 8.77582 4.69729 -0.31239 -0.015251 10.84201 -8 -Lattice="5.85 5.8511 0.641033852 0.0 5.85 0.419467955 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63022467 stress="571.94336 -0.29727 -65.36691 -0.29727 -51.56399 -5.82573 -65.36691 -5.82573 479.50786" pbc="T T T" -In 0.0 0.0 0.0 2.009095 0.02798 -10.916808 -In 2.925 2.92555 3.24552 2.009095 0.02798 -10.916808 -In 0.0 2.925 3.13473 2.009095 0.02798 -10.916808 -In 2.925 5.85055 0.53025 2.009095 0.02798 -10.916808 -P 1.4625 2.92528 4.65263 -2.009095 -0.02798 10.916808 -P 4.3875 5.85082 2.04814 -2.009095 -0.02798 10.916808 -P 1.4625 5.85027 1.93736 -2.009095 -0.02798 10.916808 -P 4.3875 8.77582 5.18288 -2.009095 -0.02798 10.916808 -8 -Lattice="5.85 5.8511 0.32935867 0.0 5.85 0.047638925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.56593522 stress="577.61488 0.06515 -82.8261 0.06515 -53.55141 -0.74155 -82.8261 -0.74155 478.37927" pbc="T T T" -In 0.0 0.0 0.0 2.556771 0.004476 -10.950316 -In 2.925 2.92555 3.08968 2.556771 0.004476 -10.950316 -In 0.0 2.925 2.94882 2.556771 0.004476 -10.950316 -In 2.925 5.85055 0.1885 2.556771 0.004476 -10.950316 -P 1.4625 2.92528 4.48175 -2.556771 -0.004476 10.950316 -P 4.3875 5.85082 1.72143 -2.556771 -0.004476 10.950316 -P 1.4625 5.85027 1.58057 -2.556771 -0.004476 10.950316 -P 4.3875 8.77582 4.67025 -2.556771 -0.004476 10.950316 -8 -Lattice="5.85 5.8511 0.545832118 0.0 5.85 0.586465873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7540651 stress="563.87449 0.22488 12.02944 0.22488 -49.56053 -7.84239 12.02944 -7.84239 480.33847" pbc="T T T" -In 0.0 0.0 0.0 -0.36801 0.033772 -10.865693 -In 2.925 2.92555 3.19792 -0.36801 0.033772 -10.865693 -In 0.0 2.925 3.21823 -0.36801 0.033772 -10.865693 -In 2.925 5.85055 0.56615 -0.36801 0.033772 -10.865693 -P 1.4625 2.92528 4.67057 0.36801 -0.033772 10.865693 -P 4.3875 5.85082 2.01849 0.36801 -0.033772 10.865693 -P 1.4625 5.85027 2.03881 0.36801 -0.033772 10.865693 -P 4.3875 8.77582 5.23672 0.36801 -0.033772 10.865693 -8 -Lattice="5.85 5.8511 0.307206549 0.0 5.85 0.533720795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60657675 stress="571.2895 0.62493 67.03001 0.62493 -50.44962 -7.34065 67.03001 -7.34065 480.4008" pbc="T T T" -In 0.0 0.0 0.0 -2.055487 0.032751 -10.927854 -In 2.925 2.92555 3.0786 -2.055487 0.032751 -10.927854 -In 0.0 2.925 3.19186 -2.055487 0.032751 -10.927854 -In 2.925 5.85055 0.42046 -2.055487 0.032751 -10.927854 -P 1.4625 2.92528 4.59773 2.055487 -0.032751 10.927854 -P 4.3875 5.85082 1.82634 2.055487 -0.032751 10.927854 -P 1.4625 5.85027 1.93959 2.055487 -0.032751 10.927854 -P 4.3875 8.77582 5.0182 2.055487 -0.032751 10.927854 -8 -Lattice="5.85 5.8511 0.311306249 0.0 5.85 0.323081349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79516598 stress="565.73275 0.15998 3.46512 0.15998 -51.99809 -4.43574 3.46512 -4.43574 478.37884" pbc="T T T" -In 0.0 0.0 0.0 -0.106525 0.022933 -10.844834 -In 2.925 2.92555 3.08065 -0.106525 0.022933 -10.844834 -In 0.0 2.925 3.08654 -0.106525 0.022933 -10.844834 -In 2.925 5.85055 0.31719 -0.106525 0.022933 -10.844834 -P 1.4625 2.92528 4.5461 0.106525 -0.022933 10.844834 -P 4.3875 5.85082 1.77675 0.106525 -0.022933 10.844834 -P 1.4625 5.85027 1.78264 0.106525 -0.022933 10.844834 -P 4.3875 8.77582 4.86329 0.106525 -0.022933 10.844834 -8 -Lattice="5.85 5.8511 0.407340899 0.0 5.85 0.008803397 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31625635 stress="588.85736 0.12886 -117.42847 0.12886 -54.12947 -0.15054 -117.42847 -0.15054 479.32036" pbc="T T T" -In 0.0 0.0 0.0 3.632887 0.001314 -11.061091 -In 2.925 2.92555 3.12867 3.632887 0.001314 -11.061091 -In 0.0 2.925 2.9294 3.632887 0.001314 -11.061091 -In 2.925 5.85055 0.20807 3.632887 0.001314 -11.061091 -P 1.4625 2.92528 4.49154 -3.632887 -0.001314 11.061091 -P 4.3875 5.85082 1.77021 -3.632887 -0.001314 11.061091 -P 1.4625 5.85027 1.57094 -3.632887 -0.001314 11.061091 -P 4.3875 8.77582 4.69961 -3.632887 -0.001314 11.061091 -8 -Lattice="5.85 5.8511 0.254672065 0.0 5.85 0.006519458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62218809 stress="575.12549 0.13375 -72.90989 0.13375 -53.4333 -0.10186 -72.90989 -0.10186 478.12852" pbc="T T T" -In 0.0 0.0 0.0 2.249921 0.000908 -10.925256 -In 2.925 2.92555 3.05234 2.249921 0.000908 -10.925256 -In 0.0 2.925 2.92826 2.249921 0.000908 -10.925256 -In 2.925 5.85055 0.1306 2.249921 0.000908 -10.925256 -P 1.4625 2.92528 4.4528 -2.249921 -0.000908 10.925256 -P 4.3875 5.85082 1.65513 -2.249921 -0.000908 10.925256 -P 1.4625 5.85027 1.53106 -2.249921 -0.000908 10.925256 -P 4.3875 8.77582 4.58339 -2.249921 -0.000908 10.925256 -8 -Lattice="5.85 5.8511 0.116095667 0.0 5.85 0.677258184 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74190222 stress="607.10627 1.64081 167.33431 1.64081 -50.00853 -11.14541 167.33431 -11.14541 484.38843" pbc="T T T" -In 0.0 0.0 0.0 -5.167577 0.053013 -11.291357 -In 2.925 2.92555 2.98305 -5.167577 0.053013 -11.291357 -In 0.0 2.925 3.26363 -5.167577 0.053013 -11.291357 -In 2.925 5.85055 0.39668 -5.167577 0.053013 -11.291357 -P 1.4625 2.92528 4.58584 5.167577 -0.053013 11.291357 -P 4.3875 5.85082 1.71889 5.167577 -0.053013 11.291357 -P 1.4625 5.85027 1.99947 5.167577 -0.053013 11.291357 -P 4.3875 8.77582 4.98252 5.167577 -0.053013 11.291357 -8 -Lattice="5.85 5.8511 0.065879067 0.0 5.85 0.329133885 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5778669 stress="575.43996 0.58246 77.55689 0.58246 -52.41988 -4.66304 77.55689 -4.66304 479.18207" pbc="T T T" -In 0.0 0.0 0.0 -2.388927 0.023221 -10.940451 -In 2.925 2.92555 2.95794 -2.388927 0.023221 -10.940451 -In 0.0 2.925 3.08957 -2.388927 0.023221 -10.940451 -In 2.925 5.85055 0.19751 -2.388927 0.023221 -10.940451 -P 1.4625 2.92528 4.48625 2.388927 -0.023221 10.940451 -P 4.3875 5.85082 1.59419 2.388927 -0.023221 10.940451 -P 1.4625 5.85027 1.72582 2.388927 -0.023221 10.940451 -P 4.3875 8.77582 4.68376 2.388927 -0.023221 10.940451 -8 -Lattice="5.85 5.8511 0.462500404 0.0 5.85 0.528431287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75505313 stress="564.75574 0.27728 19.48343 0.27728 -50.22862 -7.0405 19.48343 -7.0405 479.86352" pbc="T T T" -In 0.0 0.0 0.0 -0.596948 0.031177 -10.863937 -In 2.925 2.92555 3.15625 -0.596948 0.031177 -10.863937 -In 0.0 2.925 3.18922 -0.596948 0.031177 -10.863937 -In 2.925 5.85055 0.49547 -0.596948 0.031177 -10.863937 -P 1.4625 2.92528 4.63523 0.596948 -0.031177 10.863937 -P 4.3875 5.85082 1.94148 0.596948 -0.031177 10.863937 -P 1.4625 5.85027 1.97445 0.596948 -0.031177 10.863937 -P 4.3875 8.77582 5.1307 0.596948 -0.031177 10.863937 -8 -Lattice="5.85 5.8511 0.620322054 0.0 5.85 0.235187327 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33870261 stress="587.15425 -0.34731 -113.55788 -0.34731 -53.52468 -3.60166 -113.55788 -3.60166 479.5961" pbc="T T T" -In 0.0 0.0 0.0 3.509142 0.018601 -11.047381 -In 2.925 2.92555 3.23516 3.509142 0.018601 -11.047381 -In 0.0 2.925 3.04259 3.509142 0.018601 -11.047381 -In 2.925 5.85055 0.42775 3.509142 0.018601 -11.047381 -P 1.4625 2.92528 4.60138 -3.509142 -0.018601 11.047381 -P 4.3875 5.85082 1.98654 -3.509142 -0.018601 11.047381 -P 1.4625 5.85027 1.79397 -3.509142 -0.018601 11.047381 -P 4.3875 8.77582 5.02913 -3.509142 -0.018601 11.047381 -8 -Lattice="5.85 5.8511 0.48932803 0.0 5.85 0.570193999 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74145732 stress="564.69718 0.30784 23.93581 0.30784 -49.77957 -7.63378 23.93581 -7.63378 480.24279" pbc="T T T" -In 0.0 0.0 0.0 -0.7324 0.033123 -10.870689 -In 2.925 2.92555 3.16966 -0.7324 0.033123 -10.870689 -In 0.0 2.925 3.2101 -0.7324 0.033123 -10.870689 -In 2.925 5.85055 0.52976 -0.7324 0.033123 -10.870689 -P 1.4625 2.92528 4.65238 0.7324 -0.033123 10.870689 -P 4.3875 5.85082 1.97204 0.7324 -0.033123 10.870689 -P 1.4625 5.85027 2.01248 0.7324 -0.033123 10.870689 -P 4.3875 8.77582 5.18214 0.7324 -0.033123 10.870689 -8 -Lattice="5.85 5.8511 0.027539086 0.0 5.85 0.235279638 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66922438 stress="572.20882 0.41041 61.08233 0.41041 -52.80291 -3.40193 61.08233 -3.40193 478.41148" pbc="T T T" -In 0.0 0.0 0.0 -1.882208 0.018006 -10.901702 -In 2.925 2.92555 2.93877 -1.882208 0.018006 -10.901702 -In 0.0 2.925 3.04264 -1.882208 0.018006 -10.901702 -In 2.925 5.85055 0.13141 -1.882208 0.018006 -10.901702 -P 1.4625 2.92528 4.4532 1.882208 -0.018006 10.901702 -P 4.3875 5.85082 1.54197 1.882208 -0.018006 10.901702 -P 1.4625 5.85027 1.64584 1.882208 -0.018006 10.901702 -P 4.3875 8.77582 4.58461 1.882208 -0.018006 10.901702 -8 -Lattice="5.85 5.8511 0.030724229 0.0 5.85 0.109006126 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79326129 stress="567.36555 0.19074 22.96124 0.19074 -52.9213 -1.61566 22.96124 -1.61566 477.50999" pbc="T T T" -In 0.0 0.0 0.0 -0.707681 0.009065 -10.847502 -In 2.925 2.92555 2.94036 -0.707681 0.009065 -10.847502 -In 0.0 2.925 2.9795 -0.707681 0.009065 -10.847502 -In 2.925 5.85055 0.06987 -0.707681 0.009065 -10.847502 -P 1.4625 2.92528 4.42243 0.707681 -0.009065 10.847502 -P 4.3875 5.85082 1.51279 0.707681 -0.009065 10.847502 -P 1.4625 5.85027 1.55194 0.707681 -0.009065 10.847502 -P 4.3875 8.77582 4.4923 0.707681 -0.009065 10.847502 -8 -Lattice="5.85 5.8511 0.59418988 0.0 5.85 0.14740328 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18331241 stress="594.6506 -0.21674 -131.81023 -0.21674 -54.21691 -2.35503 -131.81023 -2.35503 479.88657" pbc="T T T" -In 0.0 0.0 0.0 4.082167 0.012371 -11.117469 -In 2.925 2.92555 3.22209 4.082167 0.012371 -11.117469 -In 0.0 2.925 2.9987 4.082167 0.012371 -11.117469 -In 2.925 5.85055 0.3708 4.082167 0.012371 -11.117469 -P 1.4625 2.92528 4.5729 -4.082167 -0.012371 11.117469 -P 4.3875 5.85082 1.94499 -4.082167 -0.012371 11.117469 -P 1.4625 5.85027 1.7216 -4.082167 -0.012371 11.117469 -P 4.3875 8.77582 4.94369 -4.082167 -0.012371 11.117469 -8 -Lattice="5.85 5.8511 0.670096497 0.0 5.85 0.32519584 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42218258 stress="582.55239 -0.44073 -101.72691 -0.44073 -52.77615 -4.79046 -101.72691 -4.79046 479.67614" pbc="T T T" -In 0.0 0.0 0.0 3.138044 0.023899 -11.008601 -In 2.925 2.92555 3.26005 3.138044 0.023899 -11.008601 -In 0.0 2.925 3.0876 3.138044 0.023899 -11.008601 -In 2.925 5.85055 0.49765 3.138044 0.023899 -11.008601 -P 1.4625 2.92528 4.63632 -3.138044 -0.023899 11.008601 -P 4.3875 5.85082 2.04637 -3.138044 -0.023899 11.008601 -P 1.4625 5.85027 1.87392 -3.138044 -0.023899 11.008601 -P 4.3875 8.77582 5.13397 -3.138044 -0.023899 11.008601 -8 -Lattice="5.85 5.8511 0.676084871 0.0 5.85 0.058431968 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.6117973 stress="620.93772 -0.0534 -182.69734 -0.0534 -55.52534 -0.99674 -182.69734 -0.99674 481.48284" pbc="T T T" -In 0.0 0.0 0.0 5.701462 0.005123 -11.365207 -In 2.925 2.92555 3.26304 5.701462 0.005123 -11.365207 -In 0.0 2.925 2.95422 5.701462 0.005123 -11.365207 -In 2.925 5.85055 0.36726 5.701462 0.005123 -11.365207 -P 1.4625 2.92528 4.57113 -5.701462 -0.005123 11.365207 -P 4.3875 5.85082 1.98417 -5.701462 -0.005123 11.365207 -P 1.4625 5.85027 1.67535 -5.701462 -0.005123 11.365207 -P 4.3875 8.77582 4.93839 -5.701462 -0.005123 11.365207 -8 -Lattice="5.85 5.8511 0.324945554 0.0 5.85 0.205809054 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76227085 stress="568.27399 -0.00177 -34.97181 -0.00177 -52.72111 -2.98087 -34.97181 -2.98087 477.93692" pbc="T T T" -In 0.0 0.0 0.0 1.077625 0.016552 -10.860603 -In 2.925 2.92555 3.08747 1.077625 0.016552 -10.860603 -In 0.0 2.925 3.0279 1.077625 0.016552 -10.860603 -In 2.925 5.85055 0.26538 1.077625 0.016552 -10.860603 -P 1.4625 2.92528 4.52019 -1.077625 -0.016552 10.860603 -P 4.3875 5.85082 1.75766 -1.077625 -0.016552 10.860603 -P 1.4625 5.85027 1.69809 -1.077625 -0.016552 10.860603 -P 4.3875 8.77582 4.78557 -1.077625 -0.016552 10.860603 -8 -Lattice="5.85 5.8511 0.454076912 0.0 5.85 0.562225807 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7265579 stress="565.48651 0.36549 32.00653 0.36549 -49.90071 -7.54804 32.00653 -7.54804 480.22643" pbc="T T T" -In 0.0 0.0 0.0 -0.979671 0.032916 -10.876898 -In 2.925 2.92555 3.15204 -0.979671 0.032916 -10.876898 -In 0.0 2.925 3.20611 -0.979671 0.032916 -10.876898 -In 2.925 5.85055 0.50815 -0.979671 0.032916 -10.876898 -P 1.4625 2.92528 4.64158 0.979671 -0.032916 10.876898 -P 4.3875 5.85082 1.94361 0.979671 -0.032916 10.876898 -P 1.4625 5.85027 1.99769 0.979671 -0.032916 10.876898 -P 4.3875 8.77582 5.14973 0.979671 -0.032916 10.876898 -8 -Lattice="5.85 5.8511 0.423789883 0.0 5.85 0.474775503 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7685133 stress="564.95895 0.24603 15.03972 0.24603 -50.76427 -6.32092 15.03972 -6.32092 479.42223" pbc="T T T" -In 0.0 0.0 0.0 -0.461474 0.028941 -10.857164 -In 2.925 2.92555 3.13689 -0.461474 0.028941 -10.857164 -In 0.0 2.925 3.16239 -0.461474 0.028941 -10.857164 -In 2.925 5.85055 0.44928 -0.461474 0.028941 -10.857164 -P 1.4625 2.92528 4.61214 0.461474 -0.028941 10.857164 -P 4.3875 5.85082 1.89904 0.461474 -0.028941 10.857164 -P 1.4625 5.85027 1.92453 0.461474 -0.028941 10.857164 -P 4.3875 8.77582 5.06142 0.461474 -0.028941 10.857164 -8 -Lattice="5.85 5.8511 0.252616914 0.0 5.85 0.599988341 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37588222 stress="580.41167 0.93915 103.13987 0.93915 -50.07415 -8.72218 103.13987 -8.72218 481.72924" pbc="T T T" -In 0.0 0.0 0.0 -3.164625 0.039145 -11.026879 -In 2.925 2.92555 3.05131 -3.164625 0.039145 -11.026879 -In 0.0 2.925 3.22499 -3.164625 0.039145 -11.026879 -In 2.925 5.85055 0.4263 -3.164625 0.039145 -11.026879 -P 1.4625 2.92528 4.60065 3.164625 -0.039145 11.026879 -P 4.3875 5.85082 1.80196 3.164625 -0.039145 11.026879 -P 1.4625 5.85027 1.97565 3.164625 -0.039145 11.026879 -P 4.3875 8.77582 5.02695 3.164625 -0.039145 11.026879 -8 -Lattice="5.85 5.8511 0.124076057 0.0 5.85 0.262522357 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74186806 stress="568.72312 0.33788 40.69355 0.33788 -52.49946 -3.71229 40.69355 -3.71229 478.25245" pbc="T T T" -In 0.0 0.0 0.0 -1.252857 0.019715 -10.869013 -In 2.925 2.92555 2.98704 -1.252857 0.019715 -10.869013 -In 0.0 2.925 3.05626 -1.252857 0.019715 -10.869013 -In 2.925 5.85055 0.1933 -1.252857 0.019715 -10.869013 -P 1.4625 2.92528 4.48415 1.252857 -0.019715 10.869013 -P 4.3875 5.85082 1.62119 1.252857 -0.019715 10.869013 -P 1.4625 5.85027 1.69041 1.252857 -0.019715 10.869013 -P 4.3875 8.77582 4.67745 1.252857 -0.019715 10.869013 -8 -Lattice="5.85 5.8511 0.435563582 0.0 5.85 0.645485431 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60947674 stress="569.2307 0.58707 62.38507 0.58707 -49.06829 -9.00046 62.38507 -9.00046 481.33358" pbc="T T T" -In 0.0 0.0 0.0 -1.905504 0.03909 -10.928565 -In 2.925 2.92555 3.14278 -1.905504 0.03909 -10.928565 -In 0.0 2.925 3.24774 -1.905504 0.03909 -10.928565 -In 2.925 5.85055 0.54052 -1.905504 0.03909 -10.928565 -P 1.4625 2.92528 4.65776 1.905504 -0.03909 10.928565 -P 4.3875 5.85082 1.95054 1.905504 -0.03909 10.928565 -P 1.4625 5.85027 2.0555 1.905504 -0.03909 10.928565 -P 4.3875 8.77582 5.19829 1.905504 -0.03909 10.928565 -8 -Lattice="5.85 5.8511 0.510678613 0.0 5.85 0.139419273 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37862569 stress="585.84019 -0.14513 -109.37159 -0.14513 -53.82206 -2.18656 -109.37159 -2.18656 479.21929" pbc="T T T" -In 0.0 0.0 0.0 3.380392 0.011938 -11.032179 -In 2.925 2.92555 3.18034 3.380392 0.011938 -11.032179 -In 0.0 2.925 2.99471 3.380392 0.011938 -11.032179 -In 2.925 5.85055 0.32505 3.380392 0.011938 -11.032179 -P 1.4625 2.92528 4.55002 -3.380392 -0.011938 11.032179 -P 4.3875 5.85082 1.88036 -3.380392 -0.011938 11.032179 -P 1.4625 5.85027 1.69473 -3.380392 -0.011938 11.032179 -P 4.3875 8.77582 4.87507 -3.380392 -0.011938 11.032179 -8 -Lattice="5.85 5.8511 0.536360301 0.0 5.85 0.401336064 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72939625 stress="567.72207 -0.11775 -39.78843 -0.11775 -51.52576 -5.47813 -39.78843 -5.47813 479.06016" pbc="T T T" -In 0.0 0.0 0.0 1.22231 0.026749 -10.873615 -In 2.925 2.92555 3.19318 1.22231 0.026749 -10.873615 -In 0.0 2.925 3.12567 1.22231 0.026749 -10.873615 -In 2.925 5.85055 0.46885 1.22231 0.026749 -10.873615 -P 1.4625 2.92528 4.62192 -1.22231 -0.026749 10.873615 -P 4.3875 5.85082 1.9651 -1.22231 -0.026749 10.873615 -P 1.4625 5.85027 1.89759 -1.22231 -0.026749 10.873615 -P 4.3875 8.77582 5.09077 -1.22231 -0.026749 10.873615 -8 -Lattice="5.85 5.8511 0.492263318 0.0 5.85 0.433157149 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77139949 stress="565.41593 0.02576 -17.428 0.02576 -51.15596 -5.80835 -17.428 -5.80835 479.12764" pbc="T T T" -In 0.0 0.0 0.0 0.53474 0.027567 -10.855434 -In 2.925 2.92555 3.17113 0.53474 0.027567 -10.855434 -In 0.0 2.925 3.14158 0.53474 0.027567 -10.855434 -In 2.925 5.85055 0.46271 0.53474 0.027567 -10.855434 -P 1.4625 2.92528 4.61886 -0.53474 -0.027567 10.855434 -P 4.3875 5.85082 1.93999 -0.53474 -0.027567 10.855434 -P 1.4625 5.85027 1.91043 -0.53474 -0.027567 10.855434 -P 4.3875 8.77582 5.08157 -0.53474 -0.027567 10.855434 -8 -Lattice="5.85 5.8511 0.502723356 0.0 5.85 0.347001055 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71713735 stress="568.95548 -0.13294 -45.83824 -0.13294 -51.9903 -4.82261 -45.83824 -4.82261 478.78047" pbc="T T T" -In 0.0 0.0 0.0 1.409838 0.024529 -10.879145 -In 2.925 2.92555 3.17636 1.409838 0.024529 -10.879145 -In 0.0 2.925 3.0985 1.409838 0.024529 -10.879145 -In 2.925 5.85055 0.42486 1.409838 0.024529 -10.879145 -P 1.4625 2.92528 4.59993 -1.409838 -0.024529 10.879145 -P 4.3875 5.85082 1.92629 -1.409838 -0.024529 10.879145 -P 1.4625 5.85027 1.84843 -1.409838 -0.024529 10.879145 -P 4.3875 8.77582 5.02479 -1.409838 -0.024529 10.879145 -8 -Lattice="5.85 5.8511 0.120974282 0.0 5.85 0.332598946 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65442505 stress="571.93995 0.49925 62.31287 0.49925 -52.23585 -4.65034 62.31287 -4.65034 478.92461" pbc="T T T" -In 0.0 0.0 0.0 -1.918057 0.023399 -10.906828 -In 2.925 2.92555 2.98549 -1.918057 0.023399 -10.906828 -In 0.0 2.925 3.0913 -1.918057 0.023399 -10.906828 -In 2.925 5.85055 0.22679 -1.918057 0.023399 -10.906828 -P 1.4625 2.92528 4.50089 1.918057 -0.023399 10.906828 -P 4.3875 5.85082 1.63638 1.918057 -0.023399 10.906828 -P 1.4625 5.85027 1.74219 1.918057 -0.023399 10.906828 -P 4.3875 8.77582 4.72768 1.918057 -0.023399 10.906828 -8 -Lattice="5.85 5.8511 0.251375579 0.0 5.85 0.669781795 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.18875211 stress="587.34248 1.1468 124.62764 1.1468 -49.43642 -10.22849 124.62764 -10.22849 482.9566" pbc="T T T" -In 0.0 0.0 0.0 -3.824081 0.046978 -11.105746 -In 2.925 2.92555 3.05069 -3.824081 0.046978 -11.105746 -In 0.0 2.925 3.25989 -3.824081 0.046978 -11.105746 -In 2.925 5.85055 0.46058 -3.824081 0.046978 -11.105746 -P 1.4625 2.92528 4.61779 3.824081 -0.046978 11.105746 -P 4.3875 5.85082 1.81848 3.824081 -0.046978 11.105746 -P 1.4625 5.85027 2.02768 3.824081 -0.046978 11.105746 -P 4.3875 8.77582 5.07837 3.824081 -0.046978 11.105746 -8 -Lattice="5.85 5.8511 0.315754788 0.0 5.85 0.354320694 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78745411 stress="565.7114 0.20895 11.34675 0.20895 -51.7894 -4.81821 11.34675 -4.81821 478.58157" pbc="T T T" -In 0.0 0.0 0.0 -0.348848 0.024302 -10.848132 -In 2.925 2.92555 3.08288 -0.348848 0.024302 -10.848132 -In 0.0 2.925 3.10216 -0.348848 0.024302 -10.848132 -In 2.925 5.85055 0.33504 -0.348848 0.024302 -10.848132 -P 1.4625 2.92528 4.55502 0.348848 -0.024302 10.848132 -P 4.3875 5.85082 1.7879 0.348848 -0.024302 10.848132 -P 1.4625 5.85027 1.80718 0.348848 -0.024302 10.848132 -P 4.3875 8.77582 4.89006 0.348848 -0.024302 10.848132 -8 -Lattice="5.85 5.8511 0.449553241 0.0 5.85 0.16683026 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55912984 stress="577.5969 -0.12553 -83.16564 -0.12553 -53.33491 -2.53693 -83.16564 -2.53693 478.61144" pbc="T T T" -In 0.0 0.0 0.0 2.566169 0.014047 -10.951848 -In 2.925 2.92555 3.14978 2.566169 0.014047 -10.951848 -In 0.0 2.925 3.00842 2.566169 0.014047 -10.951848 -In 2.925 5.85055 0.30819 2.566169 0.014047 -10.951848 -P 1.4625 2.92528 4.5416 -2.566169 -0.014047 10.951848 -P 4.3875 5.85082 1.84137 -2.566169 -0.014047 10.951848 -P 1.4625 5.85027 1.70001 -2.566169 -0.014047 10.951848 -P 4.3875 8.77582 4.84979 -2.566169 -0.014047 10.951848 -8 -Lattice="5.85 5.8511 0.386427306 0.0 5.85 0.277651339 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76334394 stress="567.63372 -0.02365 -31.95958 -0.02365 -52.35821 -3.91413 -31.95958 -3.91413 478.25369" pbc="T T T" -In 0.0 0.0 0.0 0.983923 0.020907 -10.85933 -In 2.925 2.92555 3.11821 0.983923 0.020907 -10.85933 -In 0.0 2.925 3.06383 0.983923 0.020907 -10.85933 -In 2.925 5.85055 0.33204 0.983923 0.020907 -10.85933 -P 1.4625 2.92528 4.55352 -0.983923 -0.020907 10.85933 -P 4.3875 5.85082 1.82173 -0.983923 -0.020907 10.85933 -P 1.4625 5.85027 1.76735 -0.983923 -0.020907 10.85933 -P 4.3875 8.77582 4.88556 -0.983923 -0.020907 10.85933 -8 -Lattice="5.85 5.8511 0.388300291 0.0 5.85 0.520774915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71479286 stress="566.66655 0.41587 39.15464 0.41587 -50.38678 -6.99775 39.15464 -6.99775 479.93776" pbc="T T T" -In 0.0 0.0 0.0 -1.200073 0.031191 -10.881113 -In 2.925 2.92555 3.11915 -1.200073 0.031191 -10.881113 -In 0.0 2.925 3.18539 -1.200073 0.031191 -10.881113 -In 2.925 5.85055 0.45454 -1.200073 0.031191 -10.881113 -P 1.4625 2.92528 4.61477 1.200073 -0.031191 10.881113 -P 4.3875 5.85082 1.88392 1.200073 -0.031191 10.881113 -P 1.4625 5.85027 1.95016 1.200073 -0.031191 10.881113 -P 4.3875 8.77582 5.06931 1.200073 -0.031191 10.881113 -8 -Lattice="5.85 5.8511 0.008341524 0.0 5.85 0.522210276 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93603642 stress="601.67958 1.37359 152.4489 1.37359 -51.78845 -8.05877 152.4489 -8.05877 482.44594" pbc="T T T" -In 0.0 0.0 0.0 -4.715444 0.036344 -11.213073 -In 2.925 2.92555 2.92917 -4.715444 0.036344 -11.213073 -In 0.0 2.925 3.18611 -4.715444 0.036344 -11.213073 -In 2.925 5.85055 0.26528 -4.715444 0.036344 -11.213073 -P 1.4625 2.92528 4.52014 4.715444 -0.036344 11.213073 -P 4.3875 5.85082 1.59931 4.715444 -0.036344 11.213073 -P 1.4625 5.85027 1.85624 4.715444 -0.036344 11.213073 -P 4.3875 8.77582 4.78541 4.715444 -0.036344 11.213073 -8 -Lattice="5.85 5.8511 0.439411252 0.0 5.85 0.641351861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6206866 stress="568.81055 0.56915 59.99883 0.56915 -49.10388 -8.91295 59.99883 -8.91295 481.25753" pbc="T T T" -In 0.0 0.0 0.0 -1.832709 0.038656 -10.923745 -In 2.925 2.92555 3.14471 -1.832709 0.038656 -10.923745 -In 0.0 2.925 3.24568 -1.832709 0.038656 -10.923745 -In 2.925 5.85055 0.54038 -1.832709 0.038656 -10.923745 -P 1.4625 2.92528 4.65769 1.832709 -0.038656 10.923745 -P 4.3875 5.85082 1.9524 1.832709 -0.038656 10.923745 -P 1.4625 5.85027 2.05337 1.832709 -0.038656 10.923745 -P 4.3875 8.77582 5.19807 1.832709 -0.038656 10.923745 -8 -Lattice="5.85 5.8511 0.156283744 0.0 5.85 0.662890553 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93081234 stress="598.9493 1.4436 150.93886 1.4436 -49.93838 -10.56584 150.93886 -10.56584 483.7051" pbc="T T T" -In 0.0 0.0 0.0 -4.650189 0.04953 -11.213354 -In 2.925 2.92555 3.00314 -4.650189 0.04953 -11.213354 -In 0.0 2.925 3.25645 -4.650189 0.04953 -11.213354 -In 2.925 5.85055 0.40959 -4.650189 0.04953 -11.213354 -P 1.4625 2.92528 4.59229 4.650189 -0.04953 11.213354 -P 4.3875 5.85082 1.74544 4.650189 -0.04953 11.213354 -P 1.4625 5.85027 1.99874 4.650189 -0.04953 11.213354 -P 4.3875 8.77582 5.00188 4.650189 -0.04953 11.213354 -8 -Lattice="5.85 5.8511 0.687184199 0.0 5.85 0.027976461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.44432291 stress="628.68908 0.04176 -195.09852 0.04176 -55.86375 -0.50215 -195.09852 -0.50215 481.89992" pbc="T T T" -In 0.0 0.0 0.0 6.10332 0.002938 -11.436422 -In 2.925 2.92555 3.26859 6.10332 0.002938 -11.436422 -In 0.0 2.925 2.93899 6.10332 0.002938 -11.436422 -In 2.925 5.85055 0.35758 6.10332 0.002938 -11.436422 -P 1.4625 2.92528 4.56629 -6.10332 -0.002938 11.436422 -P 4.3875 5.85082 1.98488 -6.10332 -0.002938 11.436422 -P 1.4625 5.85027 1.65528 -6.10332 -0.002938 11.436422 -P 4.3875 8.77582 4.92387 -6.10332 -0.002938 11.436422 -8 -Lattice="5.85 5.8511 0.31937213 0.0 5.85 0.289455738 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79630926 stress="566.04252 0.09288 -8.78415 0.09288 -52.21334 -4.02773 -8.78415 -4.02773 478.19532" pbc="T T T" -In 0.0 0.0 0.0 0.270448 0.021334 -10.844525 -In 2.925 2.92555 3.08469 0.270448 0.021334 -10.844525 -In 0.0 2.925 3.06973 0.270448 0.021334 -10.844525 -In 2.925 5.85055 0.30441 0.270448 0.021334 -10.844525 -P 1.4625 2.92528 4.53971 -0.270448 -0.021334 10.844525 -P 4.3875 5.85082 1.77439 -0.270448 -0.021334 10.844525 -P 1.4625 5.85027 1.75943 -0.270448 -0.021334 10.844525 -P 4.3875 8.77582 4.84412 -0.270448 -0.021334 10.844525 -8 -Lattice="5.85 5.8511 0.190621811 0.0 5.85 0.697047624 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.92317595 stress="598.57407 1.43935 151.07907 1.43935 -49.43836 -11.20219 151.07907 -11.20219 484.0207" pbc="T T T" -In 0.0 0.0 0.0 -4.649374 0.052764 -11.2159 -In 2.925 2.92555 3.02031 -4.649374 0.052764 -11.2159 -In 0.0 2.925 3.27352 -4.649374 0.052764 -11.2159 -In 2.925 5.85055 0.44383 -4.649374 0.052764 -11.2159 -P 1.4625 2.92528 4.60942 4.649374 -0.052764 11.2159 -P 4.3875 5.85082 1.77973 4.649374 -0.052764 11.2159 -P 1.4625 5.85027 2.03294 4.649374 -0.052764 11.2159 -P 4.3875 8.77582 5.05325 4.649374 -0.052764 11.2159 -8 -Lattice="5.85 5.8511 0.385126678 0.0 5.85 0.169913851 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66436098 stress="572.85884 -0.07013 -63.23485 -0.07013 -53.0815 -2.53873 -63.23485 -2.53873 478.20198" pbc="T T T" -In 0.0 0.0 0.0 1.949847 0.014226 -10.904878 -In 2.925 2.92555 3.11756 1.949847 0.014226 -10.904878 -In 0.0 2.925 3.00996 1.949847 0.014226 -10.904878 -In 2.925 5.85055 0.27752 1.949847 0.014226 -10.904878 -P 1.4625 2.92528 4.52626 -1.949847 -0.014226 10.904878 -P 4.3875 5.85082 1.79382 -1.949847 -0.014226 10.904878 -P 1.4625 5.85027 1.68622 -1.949847 -0.014226 10.904878 -P 4.3875 8.77582 4.80378 -1.949847 -0.014226 10.904878 -8 -Lattice="5.85 5.8511 0.055837893 0.0 5.85 0.653819294 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.61169923 stress="613.49961 1.76834 178.2143 1.76834 -50.56058 -10.90137 178.2143 -10.90137 484.54896" pbc="T T T" -In 0.0 0.0 0.0 -5.518654 0.051995 -11.345816 -In 2.925 2.92555 2.95292 -5.518654 0.051995 -11.345816 -In 0.0 2.925 3.25191 -5.518654 0.051995 -11.345816 -In 2.925 5.85055 0.35483 -5.518654 0.051995 -11.345816 -P 1.4625 2.92528 4.56491 5.518654 -0.051995 11.345816 -P 4.3875 5.85082 1.66783 5.518654 -0.051995 11.345816 -P 1.4625 5.85027 1.96682 5.518654 -0.051995 11.345816 -P 4.3875 8.77582 4.91974 5.518654 -0.051995 11.345816 -8 -Lattice="5.85 5.8511 0.060957102 0.0 5.85 0.046776292 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81370198 stress="566.59767 0.13439 -4.15371 0.13439 -52.95146 -0.69844 -4.15371 -0.69844 477.3146" pbc="T T T" -In 0.0 0.0 0.0 0.128153 0.004027 -10.838637 -In 2.925 2.92555 2.95548 0.128153 0.004027 -10.838637 -In 0.0 2.925 2.94839 0.128153 0.004027 -10.838637 -In 2.925 5.85055 0.05387 0.128153 0.004027 -10.838637 -P 1.4625 2.92528 4.41443 -0.128153 -0.004027 10.838637 -P 4.3875 5.85082 1.51991 -0.128153 -0.004027 10.838637 -P 1.4625 5.85027 1.51282 -0.128153 -0.004027 10.838637 -P 4.3875 8.77582 4.4683 -0.128153 -0.004027 10.838637 -8 -Lattice="5.85 5.8511 0.699135906 0.0 5.85 0.698822082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73813685 stress="562.61751 0.13843 -0.1003 0.13843 -48.08198 -9.54128 -0.1003 -9.54128 481.39724" pbc="T T T" -In 0.0 0.0 0.0 0.002742 0.040059 -10.875169 -In 2.925 2.92555 3.27457 0.002742 0.040059 -10.875169 -In 0.0 2.925 3.27441 0.002742 0.040059 -10.875169 -In 2.925 5.85055 0.69898 0.002742 0.040059 -10.875169 -P 1.4625 2.92528 4.73699 -0.002742 -0.040059 10.875169 -P 4.3875 5.85082 2.16156 -0.002742 -0.040059 10.875169 -P 1.4625 5.85027 2.1614 -0.002742 -0.040059 10.875169 -P 4.3875 8.77582 5.43597 -0.002742 -0.040059 10.875169 -8 -Lattice="5.85 5.8511 0.186330109 0.0 5.85 0.535625059 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.38322679 stress="581.2621 0.92807 103.48729 0.92807 -50.83693 -7.69762 103.48729 -7.69762 481.16975" pbc="T T T" -In 0.0 0.0 0.0 -3.181246 0.034581 -11.023343 -In 2.925 2.92555 3.01817 -3.181246 0.034581 -11.023343 -In 0.0 2.925 3.19281 -3.181246 0.034581 -11.023343 -In 2.925 5.85055 0.36098 -3.181246 0.034581 -11.023343 -P 1.4625 2.92528 4.56799 3.181246 -0.034581 11.023343 -P 4.3875 5.85082 1.73615 3.181246 -0.034581 11.023343 -P 1.4625 5.85027 1.9108 3.181246 -0.034581 11.023343 -P 4.3875 8.77582 4.92897 3.181246 -0.034581 11.023343 -8 -Lattice="5.85 5.8511 0.200484491 0.0 5.85 0.166877165 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80577552 stress="566.573 0.10457 -9.8511 0.10457 -52.75628 -2.42704 -9.8511 -2.42704 477.61716" pbc="T T T" -In 0.0 0.0 0.0 0.303684 0.013658 -10.841434 -In 2.925 2.92555 3.02524 0.303684 0.013658 -10.841434 -In 0.0 2.925 3.00844 0.303684 0.013658 -10.841434 -In 2.925 5.85055 0.18368 0.303684 0.013658 -10.841434 -P 1.4625 2.92528 4.47934 -0.303684 -0.013658 10.841434 -P 4.3875 5.85082 1.65458 -0.303684 -0.013658 10.841434 -P 1.4625 5.85027 1.63778 -0.303684 -0.013658 10.841434 -P 4.3875 8.77582 4.66302 -0.303684 -0.013658 10.841434 -8 -Lattice="5.85 5.8511 0.324776927 0.0 5.85 0.621621548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47475705 stress="575.62089 0.80426 88.17929 0.80426 -49.62265 -8.89148 88.17929 -8.89148 481.5836" pbc="T T T" -In 0.0 0.0 0.0 -2.700094 0.039495 -10.985242 -In 2.925 2.92555 3.08739 -2.700094 0.039495 -10.985242 -In 0.0 2.925 3.23581 -2.700094 0.039495 -10.985242 -In 2.925 5.85055 0.4732 -2.700094 0.039495 -10.985242 -P 1.4625 2.92528 4.6241 2.700094 -0.039495 10.985242 -P 4.3875 5.85082 1.86149 2.700094 -0.039495 10.985242 -P 1.4625 5.85027 2.00991 2.700094 -0.039495 10.985242 -P 4.3875 8.77582 5.0973 2.700094 -0.039495 10.985242 -8 -Lattice="5.85 5.8511 0.544127819 0.0 5.85 0.386473961 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71052377 stress="568.76411 -0.15578 -46.44871 -0.15578 -51.69093 -5.31831 -46.44871 -5.31831 479.02998" pbc="T T T" -In 0.0 0.0 0.0 1.42758 0.026256 -10.881878 -In 2.925 2.92555 3.19706 1.42758 0.026256 -10.881878 -In 0.0 2.925 3.11824 1.42758 0.026256 -10.881878 -In 2.925 5.85055 0.4653 1.42758 0.026256 -10.881878 -P 1.4625 2.92528 4.62015 -1.42758 -0.026256 10.881878 -P 4.3875 5.85082 1.96721 -1.42758 -0.026256 10.881878 -P 1.4625 5.85027 1.88839 -1.42758 -0.026256 10.881878 -P 4.3875 8.77582 5.08545 -1.42758 -0.026256 10.881878 -8 -Lattice="5.85 5.8511 0.036764364 0.0 5.85 0.696908933 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.35153546 stress="624.40061 2.01163 197.0906 2.01163 -50.30979 -12.12889 197.0906 -12.12889 485.6081" pbc="T T T" -In 0.0 0.0 0.0 -6.119144 0.059051 -11.450876 -In 2.925 2.92555 2.94338 -6.119144 0.059051 -11.450876 -In 0.0 2.925 3.27345 -6.119144 0.059051 -11.450876 -In 2.925 5.85055 0.36684 -6.119144 0.059051 -11.450876 -P 1.4625 2.92528 4.57092 6.119144 -0.059051 11.450876 -P 4.3875 5.85082 1.6643 6.119144 -0.059051 11.450876 -P 1.4625 5.85027 1.99437 6.119144 -0.059051 11.450876 -P 4.3875 8.77582 4.93775 6.119144 -0.059051 11.450876 -8 -Lattice="5.85 5.8511 0.69418689 0.0 5.85 0.104266032 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.71632772 stress="616.07893 -0.18931 -174.43206 -0.18931 -55.25387 -1.73821 -174.43206 -1.73821 481.22137" pbc="T T T" -In 0.0 0.0 0.0 5.435191 0.008513 -11.319774 -In 2.925 2.92555 3.27209 5.435191 0.008513 -11.319774 -In 0.0 2.925 2.97713 5.435191 0.008513 -11.319774 -In 2.925 5.85055 0.39923 5.435191 0.008513 -11.319774 -P 1.4625 2.92528 4.58711 -5.435191 -0.008513 11.319774 -P 4.3875 5.85082 2.00921 -5.435191 -0.008513 11.319774 -P 1.4625 5.85027 1.71425 -5.435191 -0.008513 11.319774 -P 4.3875 8.77582 4.98634 -5.435191 -0.008513 11.319774 -8 -Lattice="5.85 5.8511 0.544474818 0.0 5.85 0.371878543 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69683378 stress="569.56495 -0.1763 -50.84059 -0.1763 -51.83769 -5.15199 -50.84059 -5.15199 478.99332" pbc="T T T" -In 0.0 0.0 0.0 1.56321 0.025697 -10.88792 -In 2.925 2.92555 3.19724 1.56321 0.025697 -10.88792 -In 0.0 2.925 3.11094 1.56321 0.025697 -10.88792 -In 2.925 5.85055 0.45818 1.56321 0.025697 -10.88792 -P 1.4625 2.92528 4.61659 -1.56321 -0.025697 10.88792 -P 4.3875 5.85082 1.96383 -1.56321 -0.025697 10.88792 -P 1.4625 5.85027 1.87753 -1.56321 -0.025697 10.88792 -P 4.3875 8.77582 5.07477 -1.56321 -0.025697 10.88792 -8 -Lattice="5.85 5.8511 0.13104601 0.0 5.85 0.466795323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42340297 stress="580.59754 0.85165 99.27167 0.85165 -51.51184 -6.63244 99.27167 -6.63244 480.51937" pbc="T T T" -In 0.0 0.0 0.0 -3.05532 0.030218 -11.00606 -In 2.925 2.92555 2.99052 -3.05532 0.030218 -11.00606 -In 0.0 2.925 3.1584 -3.05532 0.030218 -11.00606 -In 2.925 5.85055 0.29892 -3.05532 0.030218 -11.00606 -P 1.4625 2.92528 4.53696 3.05532 -0.030218 11.00606 -P 4.3875 5.85082 1.67748 3.05532 -0.030218 11.00606 -P 1.4625 5.85027 1.84536 3.05532 -0.030218 11.00606 -P 4.3875 8.77582 4.83588 3.05532 -0.030218 11.00606 -8 -Lattice="5.85 5.8511 0.356765645 0.0 5.85 0.104274296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61323076 stress="575.39376 -0.01215 -74.20544 -0.01215 -53.36784 -1.59572 -74.20544 -1.59572 478.25464" pbc="T T T" -In 0.0 0.0 0.0 2.289615 0.009209 -10.928618 -In 2.925 2.92555 3.10338 2.289615 0.009209 -10.928618 -In 0.0 2.925 2.97714 2.289615 0.009209 -10.928618 -In 2.925 5.85055 0.23052 2.289615 0.009209 -10.928618 -P 1.4625 2.92528 4.50276 -2.289615 -0.009209 10.928618 -P 4.3875 5.85082 1.75614 -2.289615 -0.009209 10.928618 -P 1.4625 5.85027 1.6299 -2.289615 -0.009209 10.928618 -P 4.3875 8.77582 4.73328 -2.289615 -0.009209 10.928618 -8 -Lattice="5.85 5.8511 0.232501504 0.0 5.85 0.054800305 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.71558931 stress="570.92385 0.08229 -52.15392 0.08229 -53.19162 -0.83305 -52.15392 -0.83305 477.74616" pbc="T T T" -In 0.0 0.0 0.0 1.608545 0.00495 -10.883025 -In 2.925 2.92555 3.04125 1.608545 0.00495 -10.883025 -In 0.0 2.925 2.9524 1.608545 0.00495 -10.883025 -In 2.925 5.85055 0.14365 1.608545 0.00495 -10.883025 -P 1.4625 2.92528 4.45933 -1.608545 -0.00495 10.883025 -P 4.3875 5.85082 1.65058 -1.608545 -0.00495 10.883025 -P 1.4625 5.85027 1.56173 -1.608545 -0.00495 10.883025 -P 4.3875 8.77582 4.60298 -1.608545 -0.00495 10.883025 -8 -Lattice="5.85 5.8511 0.665488255 0.0 5.85 0.611250321 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74566427 stress="563.82482 0.02934 -16.09528 0.02934 -49.26851 -8.21758 -16.09528 -8.21758 480.5794" pbc="T T T" -In 0.0 0.0 0.0 0.491112 0.035239 -10.86991 -In 2.925 2.92555 3.25774 0.491112 0.035239 -10.86991 -In 0.0 2.925 3.23063 0.491112 0.035239 -10.86991 -In 2.925 5.85055 0.63837 0.491112 0.035239 -10.86991 -P 1.4625 2.92528 4.70668 -0.491112 -0.035239 10.86991 -P 4.3875 5.85082 2.11443 -0.491112 -0.035239 10.86991 -P 1.4625 5.85027 2.08731 -0.491112 -0.035239 10.86991 -P 4.3875 8.77582 5.34505 -0.491112 -0.035239 10.86991 -8 -Lattice="5.85 5.8511 0.66976494 0.0 5.85 0.041539645 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.57042347 stress="622.85586 0.0007 -185.85029 0.0007 -55.61664 -0.72092 -185.85029 -0.72092 481.58919" pbc="T T T" -In 0.0 0.0 0.0 5.803344 0.003915 -11.382954 -In 2.925 2.92555 3.25988 5.803344 0.003915 -11.382954 -In 0.0 2.925 2.94577 5.803344 0.003915 -11.382954 -In 2.925 5.85055 0.35565 5.803344 0.003915 -11.382954 -P 1.4625 2.92528 4.56533 -5.803344 -0.003915 11.382954 -P 4.3875 5.85082 1.97521 -5.803344 -0.003915 11.382954 -P 1.4625 5.85027 1.6611 -5.803344 -0.003915 11.382954 -P 4.3875 8.77582 4.92098 -5.803344 -0.003915 11.382954 -8 -Lattice="5.85 5.8511 0.660508166 0.0 5.85 0.474623288 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66823293 stress="569.4382 -0.24476 -54.90564 -0.24476 -50.96197 -6.48343 -54.90564 -6.48343 479.74646" pbc="T T T" -In 0.0 0.0 0.0 1.684703 0.030038 -10.900612 -In 2.925 2.92555 3.25525 1.684703 0.030038 -10.900612 -In 0.0 2.925 3.16231 1.684703 0.030038 -10.900612 -In 2.925 5.85055 0.56757 1.684703 0.030038 -10.900612 -P 1.4625 2.92528 4.67128 -1.684703 -0.030038 10.900612 -P 4.3875 5.85082 2.07654 -1.684703 -0.030038 10.900612 -P 1.4625 5.85027 1.98359 -1.684703 -0.030038 10.900612 -P 4.3875 8.77582 5.23885 -1.684703 -0.030038 10.900612 -8 -Lattice="5.85 5.8511 0.070039317 0.0 5.85 0.072872603 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.81366876 stress="566.55515 0.13933 0.83351 0.13933 -52.92547 -1.08393 0.83351 -1.08393 477.34865" pbc="T T T" -In 0.0 0.0 0.0 -0.025619 0.006253 -10.838494 -In 2.925 2.92555 2.96002 -0.025619 0.006253 -10.838494 -In 0.0 2.925 2.96144 -0.025619 0.006253 -10.838494 -In 2.925 5.85055 0.07146 -0.025619 0.006253 -10.838494 -P 1.4625 2.92528 4.42323 0.025619 -0.006253 10.838494 -P 4.3875 5.85082 1.53325 0.025619 -0.006253 10.838494 -P 1.4625 5.85027 1.53466 0.025619 -0.006253 10.838494 -P 4.3875 8.77582 4.49468 0.025619 -0.006253 10.838494 -8 -Lattice="5.85 5.8511 0.618350733 0.0 5.85 0.666353959 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73739316 stress="563.23521 0.2369 14.26431 0.2369 -48.54949 -9.04667 14.26431 -9.04667 481.10034" pbc="T T T" -In 0.0 0.0 0.0 -0.434961 0.038195 -10.874759 -In 2.925 2.92555 3.23418 -0.434961 0.038195 -10.874759 -In 0.0 2.925 3.25818 -0.434961 0.038195 -10.874759 -In 2.925 5.85055 0.64235 -0.434961 0.038195 -10.874759 -P 1.4625 2.92528 4.70868 0.434961 -0.038195 10.874759 -P 4.3875 5.85082 2.09285 0.434961 -0.038195 10.874759 -P 1.4625 5.85027 2.11685 0.434961 -0.038195 10.874759 -P 4.3875 8.77582 5.35103 0.434961 -0.038195 10.874759 -8 -Lattice="5.85 5.8511 0.491276304 0.0 5.85 0.165513879 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47688547 stress="581.30582 -0.15915 -95.90101 -0.15915 -53.52175 -2.54812 -95.90101 -2.54812 478.92063" pbc="T T T" -In 0.0 0.0 0.0 2.961021 0.013932 -10.988324 -In 2.925 2.92555 3.17064 2.961021 0.013932 -10.988324 -In 0.0 2.925 3.00776 2.961021 0.013932 -10.988324 -In 2.925 5.85055 0.3284 2.961021 0.013932 -10.988324 -P 1.4625 2.92528 4.5517 -2.961021 -0.013932 10.988324 -P 4.3875 5.85082 1.87234 -2.961021 -0.013932 10.988324 -P 1.4625 5.85027 1.70945 -2.961021 -0.013932 10.988324 -P 4.3875 8.77582 4.88009 -2.961021 -0.013932 10.988324 -8 -Lattice="5.85 5.8511 0.465902161 0.0 5.85 0.065749312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.31133234 stress="589.04083 -0.00094 -117.91804 -0.00094 -54.10658 -1.05559 -117.91804 -1.05559 479.36465" pbc="T T T" -In 0.0 0.0 0.0 3.647862 0.006029 -11.062944 -In 2.925 2.92555 3.15795 3.647862 0.006029 -11.062944 -In 0.0 2.925 2.95787 3.647862 0.006029 -11.062944 -In 2.925 5.85055 0.26583 3.647862 0.006029 -11.062944 -P 1.4625 2.92528 4.52041 -3.647862 -0.006029 11.062944 -P 4.3875 5.85082 1.82836 -3.647862 -0.006029 11.062944 -P 1.4625 5.85027 1.62829 -3.647862 -0.006029 11.062944 -P 4.3875 8.77582 4.78624 -3.647862 -0.006029 11.062944 -8 -Lattice="5.85 5.8511 0.519202846 0.0 5.85 0.340256583 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69356093 stress="570.0941 -0.16979 -52.6793 -0.16979 -52.09135 -4.76329 -52.6793 -4.76329 478.82627" pbc="T T T" -In 0.0 0.0 0.0 1.620733 0.024302 -10.889559 -In 2.925 2.92555 3.1846 1.620733 0.024302 -10.889559 -In 0.0 2.925 3.09513 1.620733 0.024302 -10.889559 -In 2.925 5.85055 0.42973 1.620733 0.024302 -10.889559 -P 1.4625 2.92528 4.60236 -1.620733 -0.024302 10.889559 -P 4.3875 5.85082 1.93697 -1.620733 -0.024302 10.889559 -P 1.4625 5.85027 1.84749 -1.620733 -0.024302 10.889559 -P 4.3875 8.77582 5.03209 -1.620733 -0.024302 10.889559 -8 -Lattice="5.85 5.8511 0.583906133 0.0 5.85 0.106832816 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09696924 stress="598.67534 -0.1342 -140.80456 -0.1342 -54.4977 -1.73377 -140.80456 -1.73377 480.10776" pbc="T T T" -In 0.0 0.0 0.0 4.365638 0.009246 -11.155908 -In 2.925 2.92555 3.21695 4.365638 0.009246 -11.155908 -In 0.0 2.925 2.97842 4.365638 0.009246 -11.155908 -In 2.925 5.85055 0.34537 4.365638 0.009246 -11.155908 -P 1.4625 2.92528 4.56018 -4.365638 -0.009246 11.155908 -P 4.3875 5.85082 1.92714 -4.365638 -0.009246 11.155908 -P 1.4625 5.85027 1.6886 -4.365638 -0.009246 11.155908 -P 4.3875 8.77582 4.90555 -4.365638 -0.009246 11.155908 -8 -Lattice="5.85 5.8511 0.620272528 0.0 5.85 0.159337263 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14205241 stress="596.48322 -0.25673 -136.02457 -0.25673 -54.26523 -2.5453 -136.02457 -2.5453 480.03651" pbc="T T T" -In 0.0 0.0 0.0 4.214477 0.013159 -11.135127 -In 2.925 2.92555 3.23514 4.214477 0.013159 -11.135127 -In 0.0 2.925 3.00467 4.214477 0.013159 -11.135127 -In 2.925 5.85055 0.3898 4.214477 0.013159 -11.135127 -P 1.4625 2.92528 4.5824 -4.214477 -0.013159 11.135127 -P 4.3875 5.85082 1.96754 -4.214477 -0.013159 11.135127 -P 1.4625 5.85027 1.73707 -4.214477 -0.013159 11.135127 -P 4.3875 8.77582 4.97221 -4.214477 -0.013159 11.135127 -8 -Lattice="5.85 5.8511 0.602276285 0.0 5.85 0.404316261 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66331038 stress="570.6569 -0.24261 -58.36956 -0.24261 -51.6356 -5.59555 -58.36956 -5.59555 479.29918" pbc="T T T" -In 0.0 0.0 0.0 1.794045 0.027215 -10.902458 -In 2.925 2.92555 3.22614 1.794045 0.027215 -10.902458 -In 0.0 2.925 3.12716 1.794045 0.027215 -10.902458 -In 2.925 5.85055 0.5033 1.794045 0.027215 -10.902458 -P 1.4625 2.92528 4.63915 -1.794045 -0.027215 10.902458 -P 4.3875 5.85082 2.01529 -1.794045 -0.027215 10.902458 -P 1.4625 5.85027 1.91631 -1.794045 -0.027215 10.902458 -P 4.3875 8.77582 5.14244 -1.794045 -0.027215 10.902458 -8 -Lattice="5.85 5.8511 0.366186162 0.0 5.85 0.425383482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77240477 stress="565.47794 0.25793 17.44145 0.25793 -51.22541 -5.69694 17.44145 -5.69694 479.07534" pbc="T T T" -In 0.0 0.0 0.0 -0.535675 0.027113 -10.854926 -In 2.925 2.92555 3.10809 -0.535675 0.027113 -10.854926 -In 0.0 2.925 3.13769 -0.535675 0.027113 -10.854926 -In 2.925 5.85055 0.39578 -0.535675 0.027113 -10.854926 -P 1.4625 2.92528 4.58539 0.535675 -0.027113 10.854926 -P 4.3875 5.85082 1.84349 0.535675 -0.027113 10.854926 -P 1.4625 5.85027 1.87308 0.535675 -0.027113 10.854926 -P 4.3875 8.77582 4.98118 0.535675 -0.027113 10.854926 -8 -Lattice="5.85 5.8511 0.472437385 0.0 5.85 0.364915841 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75472104 stress="567.05459 -0.05351 -31.64696 -0.05351 -51.77134 -4.99916 -31.64696 -4.99916 478.75964" pbc="T T T" -In 0.0 0.0 0.0 0.97283 0.025132 -10.862546 -In 2.925 2.92555 3.16122 0.97283 0.025132 -10.862546 -In 0.0 2.925 3.10746 0.97283 0.025132 -10.862546 -In 2.925 5.85055 0.41868 0.97283 0.025132 -10.862546 -P 1.4625 2.92528 4.59684 -0.97283 -0.025132 10.862546 -P 4.3875 5.85082 1.90806 -0.97283 -0.025132 10.862546 -P 1.4625 5.85027 1.8543 -0.97283 -0.025132 10.862546 -P 4.3875 8.77582 5.01551 -0.97283 -0.025132 10.862546 -8 -Lattice="5.85 5.8511 0.418536413 0.0 5.85 0.337000627 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77330066 stress="566.55205 0.00053 -23.97904 0.00053 -51.94802 -4.63781 -23.97904 -4.63781 478.53141" pbc="T T T" -In 0.0 0.0 0.0 0.737433 0.023821 -10.854472 -In 2.925 2.92555 3.13427 0.737433 0.023821 -10.854472 -In 0.0 2.925 3.0935 0.737433 0.023821 -10.854472 -In 2.925 5.85055 0.37777 0.737433 0.023821 -10.854472 -P 1.4625 2.92528 4.57638 -0.737433 -0.023821 10.854472 -P 4.3875 5.85082 1.86065 -0.737433 -0.023821 10.854472 -P 1.4625 5.85027 1.81988 -0.737433 -0.023821 10.854472 -P 4.3875 8.77582 4.95415 -0.737433 -0.023821 10.854472 -8 -Lattice="5.85 5.8511 0.398294832 0.0 5.85 0.09415001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52332792 stress="579.45105 -0.02121 -89.46853 -0.02121 -53.59237 -1.46321 -89.46853 -1.46321 478.60586" pbc="T T T" -In 0.0 0.0 0.0 2.762343 0.008432 -10.96882 -In 2.925 2.92555 3.12415 2.762343 0.008432 -10.96882 -In 0.0 2.925 2.97208 2.762343 0.008432 -10.96882 -In 2.925 5.85055 0.24622 2.762343 0.008432 -10.96882 -P 1.4625 2.92528 4.51061 -2.762343 -0.008432 10.96882 -P 4.3875 5.85082 1.78476 -2.762343 -0.008432 10.96882 -P 1.4625 5.85027 1.63269 -2.762343 -0.008432 10.96882 -P 4.3875 8.77582 4.75683 -2.762343 -0.008432 10.96882 -8 -Lattice="5.85 5.8511 0.537919368 0.0 5.85 0.456025023 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75823395 stress="565.68387 -0.02323 -24.16417 -0.02323 -50.96654 -6.11188 -24.16417 -6.11188 479.3252" pbc="T T T" -In 0.0 0.0 0.0 0.741127 0.028522 -10.861387 -In 2.925 2.92555 3.19396 0.741127 0.028522 -10.861387 -In 0.0 2.925 3.15301 0.741127 0.028522 -10.861387 -In 2.925 5.85055 0.49697 0.741127 0.028522 -10.861387 -P 1.4625 2.92528 4.63599 -0.741127 -0.028522 10.861387 -P 4.3875 5.85082 1.97995 -0.741127 -0.028522 10.861387 -P 1.4625 5.85027 1.939 -0.741127 -0.028522 10.861387 -P 4.3875 8.77582 5.13296 -0.741127 -0.028522 10.861387 -8 -Lattice="5.85 5.8511 0.550903983 0.0 5.85 0.294336764 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59256889 stress="575.14907 -0.25796 -75.54488 -0.25796 -52.63182 -4.26448 -75.54488 -4.26448 478.95298" pbc="T T T" -In 0.0 0.0 0.0 2.327545 0.022209 -10.934616 -In 2.925 2.92555 3.20045 2.327545 0.022209 -10.934616 -In 0.0 2.925 3.07217 2.327545 0.022209 -10.934616 -In 2.925 5.85055 0.42262 2.327545 0.022209 -10.934616 -P 1.4625 2.92528 4.59881 -2.327545 -0.022209 10.934616 -P 4.3875 5.85082 1.94926 -2.327545 -0.022209 10.934616 -P 1.4625 5.85027 1.82098 -2.327545 -0.022209 10.934616 -P 4.3875 8.77582 5.02143 -2.327545 -0.022209 10.934616 -8 -Lattice="5.85 5.8511 0.540039644 0.0 5.85 0.072993471 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.12807892 stress="597.31793 -0.0418 -137.80907 -0.0418 -54.49043 -1.19227 -137.80907 -1.19227 479.98175" pbc="T T T" -In 0.0 0.0 0.0 4.271555 0.006574 -11.143026 -In 2.925 2.92555 3.19502 4.271555 0.006574 -11.143026 -In 0.0 2.925 2.9615 4.271555 0.006574 -11.143026 -In 2.925 5.85055 0.30652 4.271555 0.006574 -11.143026 -P 1.4625 2.92528 4.54076 -4.271555 -0.006574 11.143026 -P 4.3875 5.85082 1.88578 -4.271555 -0.006574 11.143026 -P 1.4625 5.85027 1.65226 -4.271555 -0.006574 11.143026 -P 4.3875 8.77582 4.84727 -4.271555 -0.006574 11.143026 -8 -Lattice="5.85 5.8511 0.315075139 0.0 5.85 0.248178159 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7890744 stress="566.75516 0.04724 -19.63858 0.04724 -52.46286 -3.51608 -19.63858 -3.51608 478.01689" pbc="T T T" -In 0.0 0.0 0.0 0.60481 0.019138 -10.848154 -In 2.925 2.92555 3.08254 0.60481 0.019138 -10.848154 -In 0.0 2.925 3.04909 0.60481 0.019138 -10.848154 -In 2.925 5.85055 0.28163 0.60481 0.019138 -10.848154 -P 1.4625 2.92528 4.52831 -0.60481 -0.019138 10.848154 -P 4.3875 5.85082 1.76085 -0.60481 -0.019138 10.848154 -P 1.4625 5.85027 1.7274 -0.60481 -0.019138 10.848154 -P 4.3875 8.77582 4.80994 -0.60481 -0.019138 10.848154 -8 -Lattice="5.85 5.8511 0.686349302 0.0 5.85 0.176432925 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.99072331 stress="603.31681 -0.34156 -150.61566 -0.34156 -54.513 -2.8365 -150.61566 -2.8365 480.52132" pbc="T T T" -In 0.0 0.0 0.0 4.674823 0.014108 -11.200145 -In 2.925 2.92555 3.26817 4.674823 0.014108 -11.200145 -In 0.0 2.925 3.01322 4.674823 0.014108 -11.200145 -In 2.925 5.85055 0.43139 4.674823 0.014108 -11.200145 -P 1.4625 2.92528 4.6032 -4.674823 -0.014108 11.200145 -P 4.3875 5.85082 2.02137 -4.674823 -0.014108 11.200145 -P 1.4625 5.85027 1.76641 -4.674823 -0.014108 11.200145 -P 4.3875 8.77582 5.03459 -4.674823 -0.014108 11.200145 -8 -Lattice="5.85 5.8511 0.266111133 0.0 5.85 0.599720944 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40559989 stress="579.09321 0.90144 99.04225 0.90144 -50.02688 -8.66702 99.04225 -8.66702 481.62536" pbc="T T T" -In 0.0 0.0 0.0 -3.037764 0.038795 -11.01429 -In 2.925 2.92555 3.05806 -3.037764 0.038795 -11.01429 -In 0.0 2.925 3.22486 -3.037764 0.038795 -11.01429 -In 2.925 5.85055 0.43292 -3.037764 0.038795 -11.01429 -P 1.4625 2.92528 4.60396 3.037764 -0.038795 11.01429 -P 4.3875 5.85082 1.81201 3.037764 -0.038795 11.01429 -P 1.4625 5.85027 1.97882 3.037764 -0.038795 11.01429 -P 4.3875 8.77582 5.03687 3.037764 -0.038795 11.01429 -8 -Lattice="5.85 5.8511 0.523019214 0.0 5.85 0.488260199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77092381 stress="564.65325 0.07123 -10.27023 0.07123 -50.62481 -6.49739 -10.27023 -6.49739 479.51059" pbc="T T T" -In 0.0 0.0 0.0 0.314477 0.029541 -10.856331 -In 2.925 2.92555 3.18651 0.314477 0.029541 -10.856331 -In 0.0 2.925 3.16913 0.314477 0.029541 -10.856331 -In 2.925 5.85055 0.50564 0.314477 0.029541 -10.856331 -P 1.4625 2.92528 4.64032 -0.314477 -0.029541 10.856331 -P 4.3875 5.85082 1.97683 -0.314477 -0.029541 10.856331 -P 1.4625 5.85027 1.95945 -0.314477 -0.029541 10.856331 -P 4.3875 8.77582 5.14596 -0.314477 -0.029541 10.856331 -8 -Lattice="5.85 5.8511 0.553088507 0.0 5.85 0.29961821 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59697853 stress="574.89772 -0.25863 -74.63558 -0.25863 -52.58819 -4.32964 -74.63558 -4.32964 478.9624" pbc="T T T" -In 0.0 0.0 0.0 2.29929 0.022488 -10.932595 -In 2.925 2.92555 3.20154 2.29929 0.022488 -10.932595 -In 0.0 2.925 3.07481 2.29929 0.022488 -10.932595 -In 2.925 5.85055 0.42635 2.29929 0.022488 -10.932595 -P 1.4625 2.92528 4.60068 -2.29929 -0.022488 10.932595 -P 4.3875 5.85082 1.95222 -2.29929 -0.022488 10.932595 -P 1.4625 5.85027 1.82549 -2.29929 -0.022488 10.932595 -P 4.3875 8.77582 5.02703 -2.29929 -0.022488 10.932595 -8 -Lattice="5.85 5.8511 0.265993321 0.0 5.85 0.010845112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61112908 stress="575.61573 0.12711 -74.97437 0.12711 -53.46114 -0.1689 -74.97437 -0.1689 478.17374" pbc="T T T" -In 0.0 0.0 0.0 2.313793 0.001291 -10.930213 -In 2.925 2.92555 3.058 2.313793 0.001291 -10.930213 -In 0.0 2.925 2.93042 2.313793 0.001291 -10.930213 -In 2.925 5.85055 0.13842 2.313793 0.001291 -10.930213 -P 1.4625 2.92528 4.45671 -2.313793 -0.001291 10.930213 -P 4.3875 5.85082 1.66471 -2.313793 -0.001291 10.930213 -P 1.4625 5.85027 1.53713 -2.313793 -0.001291 10.930213 -P 4.3875 8.77582 4.59513 -2.313793 -0.001291 10.930213 -8 -Lattice="5.85 5.8511 0.323269158 0.0 5.85 0.243236896 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78348666 stress="567.04455 0.03112 -23.49557 0.03112 -52.50226 -3.45789 -23.49557 -3.45789 478.01417" pbc="T T T" -In 0.0 0.0 0.0 0.723646 0.018868 -10.850704 -In 2.925 2.92555 3.08663 0.723646 0.018868 -10.850704 -In 0.0 2.925 3.04662 0.723646 0.018868 -10.850704 -In 2.925 5.85055 0.28325 0.723646 0.018868 -10.850704 -P 1.4625 2.92528 4.52913 -0.723646 -0.018868 10.850704 -P 4.3875 5.85082 1.76576 -0.723646 -0.018868 10.850704 -P 1.4625 5.85027 1.72574 -0.723646 -0.018868 10.850704 -P 4.3875 8.77582 4.81238 -0.723646 -0.018868 10.850704 -8 -Lattice="5.85 5.8511 0.473567817 0.0 5.85 0.614182564 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69215046 stress="566.13884 0.43333 41.71372 0.43333 -49.33038 -8.35837 41.71372 -8.35837 480.77783" pbc="T T T" -In 0.0 0.0 0.0 -1.274604 0.035987 -10.892843 -In 2.925 2.92555 3.16178 -1.274604 0.035987 -10.892843 -In 0.0 2.925 3.23209 -1.274604 0.035987 -10.892843 -In 2.925 5.85055 0.54388 -1.274604 0.035987 -10.892843 -P 1.4625 2.92528 4.65944 1.274604 -0.035987 10.892843 -P 4.3875 5.85082 1.97122 1.274604 -0.035987 10.892843 -P 1.4625 5.85027 2.04153 1.274604 -0.035987 10.892843 -P 4.3875 8.77582 5.20331 1.274604 -0.035987 10.892843 -8 -Lattice="5.85 5.8511 0.187746796 0.0 5.85 0.428085256 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60188327 stress="573.10422 0.61604 70.92274 0.61604 -51.5426 -5.91241 70.92274 -5.91241 479.66886" pbc="T T T" -In 0.0 0.0 0.0 -2.180526 0.027762 -10.929142 -In 2.925 2.92555 3.01887 -2.180526 0.027762 -10.929142 -In 0.0 2.925 3.13904 -2.180526 0.027762 -10.929142 -In 2.925 5.85055 0.30792 -2.180526 0.027762 -10.929142 -P 1.4625 2.92528 4.54146 2.180526 -0.027762 10.929142 -P 4.3875 5.85082 1.71033 2.180526 -0.027762 10.929142 -P 1.4625 5.85027 1.8305 2.180526 -0.027762 10.929142 -P 4.3875 8.77582 4.84937 2.180526 -0.027762 10.929142 -8 -Lattice="5.85 5.8511 0.622377978 0.0 5.85 0.40196001 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63412583 stress="572.00446 -0.28575 -65.00082 -0.28575 -51.71569 -5.59873 -65.00082 -5.59873 479.38355" pbc="T T T" -In 0.0 0.0 0.0 1.998494 0.027215 -10.915196 -In 2.925 2.92555 3.23619 1.998494 0.027215 -10.915196 -In 0.0 2.925 3.12598 1.998494 0.027215 -10.915196 -In 2.925 5.85055 0.51217 1.998494 0.027215 -10.915196 -P 1.4625 2.92528 4.64358 -1.998494 -0.027215 10.915196 -P 4.3875 5.85082 2.02977 -1.998494 -0.027215 10.915196 -P 1.4625 5.85027 1.91956 -1.998494 -0.027215 10.915196 -P 4.3875 8.77582 5.15575 -1.998494 -0.027215 10.915196 -8 -Lattice="5.85 5.8511 0.651420738 0.0 5.85 0.489132828 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69193839 stress="568.15985 -0.19662 -47.95029 -0.19662 -50.7691 -6.63886 -47.95029 -6.63886 479.77054" pbc="T T T" -In 0.0 0.0 0.0 1.470347 0.030464 -10.890522 -In 2.925 2.92555 3.25071 1.470347 0.030464 -10.890522 -In 0.0 2.925 3.16957 1.470347 0.030464 -10.890522 -In 2.925 5.85055 0.57028 1.470347 0.030464 -10.890522 -P 1.4625 2.92528 4.67264 -1.470347 -0.030464 10.890522 -P 4.3875 5.85082 2.07335 -1.470347 -0.030464 10.890522 -P 1.4625 5.85027 1.9922 -1.470347 -0.030464 10.890522 -P 4.3875 8.77582 5.24292 -1.470347 -0.030464 10.890522 -8 -Lattice="5.85 5.8511 0.403573172 0.0 5.85 0.462703771 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7673997 stress="565.18172 0.26151 17.43723 0.26151 -50.88424 -6.16887 17.43723 -6.16887 479.3418" pbc="T T T" -In 0.0 0.0 0.0 -0.535172 0.028497 -10.857487 -In 2.925 2.92555 3.12679 -0.535172 0.028497 -10.857487 -In 0.0 2.925 3.15635 -0.535172 0.028497 -10.857487 -In 2.925 5.85055 0.43314 -0.535172 0.028497 -10.857487 -P 1.4625 2.92528 4.60407 0.535172 -0.028497 10.857487 -P 4.3875 5.85082 1.88086 0.535172 -0.028497 10.857487 -P 1.4625 5.85027 1.91042 0.535172 -0.028497 10.857487 -P 4.3875 8.77582 5.03721 0.535172 -0.028497 10.857487 -8 -Lattice="5.85 5.8511 0.621259719 0.0 5.85 0.319829976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.51116877 stress="578.56978 -0.35976 -88.84232 -0.35976 -52.62818 -4.65591 -88.84232 -4.65591 479.3565" pbc="T T T" -In 0.0 0.0 0.0 2.738343 0.023599 -10.969877 -In 2.925 2.92555 3.23563 2.738343 0.023599 -10.969877 -In 0.0 2.925 3.08491 2.738343 0.023599 -10.969877 -In 2.925 5.85055 0.47054 2.738343 0.023599 -10.969877 -P 1.4625 2.92528 4.62277 -2.738343 -0.023599 10.969877 -P 4.3875 5.85082 2.0084 -2.738343 -0.023599 10.969877 -P 1.4625 5.85027 1.85769 -2.738343 -0.023599 10.969877 -P 4.3875 8.77582 5.09332 -2.738343 -0.023599 10.969877 -8 -Lattice="5.85 5.8511 0.229613583 0.0 5.85 0.175611335 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79963279 stress="566.79965 0.0819 -15.83554 0.0819 -52.74292 -2.54956 -15.83554 -2.54956 477.67317" pbc="T T T" -In 0.0 0.0 0.0 0.488087 0.014321 -10.844118 -In 2.925 2.92555 3.03981 0.488087 0.014321 -10.844118 -In 0.0 2.925 3.01281 0.488087 0.014321 -10.844118 -In 2.925 5.85055 0.20261 0.488087 0.014321 -10.844118 -P 1.4625 2.92528 4.48881 -0.488087 -0.014321 10.844118 -P 4.3875 5.85082 1.67861 -0.488087 -0.014321 10.844118 -P 1.4625 5.85027 1.65161 -0.488087 -0.014321 10.844118 -P 4.3875 8.77582 4.69142 -0.488087 -0.014321 10.844118 -8 -Lattice="5.85 5.8511 0.509273526 0.0 5.85 0.477019024 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77306827 stress="564.72203 0.07694 -9.52675 0.07694 -50.73356 -6.3508 -9.52675 -6.3508 479.42369" pbc="T T T" -In 0.0 0.0 0.0 0.291795 0.029107 -10.855226 -In 2.925 2.92555 3.17964 0.291795 0.029107 -10.855226 -In 0.0 2.925 3.16351 0.291795 0.029107 -10.855226 -In 2.925 5.85055 0.49315 0.291795 0.029107 -10.855226 -P 1.4625 2.92528 4.63407 -0.291795 -0.029107 10.855226 -P 4.3875 5.85082 1.96371 -0.291795 -0.029107 10.855226 -P 1.4625 5.85027 1.94758 -0.291795 -0.029107 10.855226 -P 4.3875 8.77582 5.12722 -0.291795 -0.029107 10.855226 -8 -Lattice="5.85 5.8511 0.225445757 0.0 5.85 0.012387181 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67290321 stress="572.86182 0.12638 -62.56225 0.12638 -53.31207 -0.19064 -62.56225 -0.19064 477.91155" pbc="T T T" -In 0.0 0.0 0.0 1.930038 0.001363 -10.902435 -In 2.925 2.92555 3.03772 1.930038 0.001363 -10.902435 -In 0.0 2.925 2.93119 1.930038 0.001363 -10.902435 -In 2.925 5.85055 0.11892 1.930038 0.001363 -10.902435 -P 1.4625 2.92528 4.44696 -1.930038 -0.001363 10.902435 -P 4.3875 5.85082 1.63468 -1.930038 -0.001363 10.902435 -P 1.4625 5.85027 1.52815 -1.930038 -0.001363 10.902435 -P 4.3875 8.77582 4.56587 -1.930038 -0.001363 10.902435 -8 -Lattice="5.85 5.8511 0.506811377 0.0 5.85 0.119354482 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.34089468 stress="587.60263 -0.11343 -114.16807 -0.11343 -53.95219 -1.88653 -114.16807 -1.88653 479.32202" pbc="T T T" -In 0.0 0.0 0.0 3.530241 0.010376 -11.049138 -In 2.925 2.92555 3.17841 3.530241 0.010376 -11.049138 -In 0.0 2.925 2.98468 3.530241 0.010376 -11.049138 -In 2.925 5.85055 0.31308 3.530241 0.010376 -11.049138 -P 1.4625 2.92528 4.54404 -3.530241 -0.010376 11.049138 -P 4.3875 5.85082 1.87245 -3.530241 -0.010376 11.049138 -P 1.4625 5.85027 1.67872 -3.530241 -0.010376 11.049138 -P 4.3875 8.77582 4.85712 -3.530241 -0.010376 11.049138 -8 -Lattice="5.85 5.8511 0.596653816 0.0 5.85 0.430041319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69579446 stress="568.84245 -0.19109 -49.14582 -0.19109 -51.33843 -5.87776 -49.14582 -5.87776 479.35073" pbc="T T T" -In 0.0 0.0 0.0 1.509216 0.028072 -10.888333 -In 2.925 2.92555 3.22333 1.509216 0.028072 -10.888333 -In 0.0 2.925 3.14002 1.509216 0.028072 -10.888333 -In 2.925 5.85055 0.51335 1.509216 0.028072 -10.888333 -P 1.4625 2.92528 4.64417 -1.509216 -0.028072 10.888333 -P 4.3875 5.85082 2.0175 -1.509216 -0.028072 10.888333 -P 1.4625 5.85027 1.93419 -1.509216 -0.028072 10.888333 -P 4.3875 8.77582 5.15752 -1.509216 -0.028072 10.888333 -8 -Lattice="5.85 5.8511 0.404843314 0.0 5.85 0.549735976 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69940455 stress="566.89206 0.44428 42.87463 0.44428 -50.09391 -7.41902 42.87463 -7.41902 480.21304" pbc="T T T" -In 0.0 0.0 0.0 -1.31295 0.032621 -10.888286 -In 2.925 2.92555 3.12742 -1.31295 0.032621 -10.888286 -In 0.0 2.925 3.19987 -1.31295 0.032621 -10.888286 -In 2.925 5.85055 0.47729 -1.31295 0.032621 -10.888286 -P 1.4625 2.92528 4.62614 1.31295 -0.032621 10.888286 -P 4.3875 5.85082 1.90357 1.31295 -0.032621 10.888286 -P 1.4625 5.85027 1.97601 1.31295 -0.032621 10.888286 -P 4.3875 8.77582 5.10343 1.31295 -0.032621 10.888286 -8 -Lattice="5.85 5.8511 0.49147593 0.0 5.85 0.542131702 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75849803 stress="564.38972 0.24547 14.97464 0.24547 -50.07112 -7.22015 14.97464 -7.22015 479.95846" pbc="T T T" -In 0.0 0.0 0.0 -0.458656 0.031724 -10.862737 -In 2.925 2.92555 3.17074 -0.458656 0.031724 -10.862737 -In 0.0 2.925 3.19607 -0.458656 0.031724 -10.862737 -In 2.925 5.85055 0.5168 -0.458656 0.031724 -10.862737 -P 1.4625 2.92528 4.6459 0.458656 -0.031724 10.862737 -P 4.3875 5.85082 1.96664 0.458656 -0.031724 10.862737 -P 1.4625 5.85027 1.99197 0.458656 -0.031724 10.862737 -P 4.3875 8.77582 5.16271 0.458656 -0.031724 10.862737 -8 -Lattice="5.85 5.8511 0.539929148 0.0 5.85 0.516402761 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76880081 stress="564.32725 0.09413 -6.9605 0.09413 -50.33551 -6.86416 -6.9605 -6.86416 479.72549" pbc="T T T" -In 0.0 0.0 0.0 0.212848 0.030675 -10.857774 -In 2.925 2.92555 3.19496 0.212848 0.030675 -10.857774 -In 0.0 2.925 3.1832 0.212848 0.030675 -10.857774 -In 2.925 5.85055 0.52817 0.212848 0.030675 -10.857774 -P 1.4625 2.92528 4.65158 -0.212848 -0.030675 10.857774 -P 4.3875 5.85082 1.99655 -0.212848 -0.030675 10.857774 -P 1.4625 5.85027 1.98478 -0.212848 -0.030675 10.857774 -P 4.3875 8.77582 5.17975 -0.212848 -0.030675 10.857774 -8 -Lattice="5.85 5.8511 0.282573637 0.0 5.85 0.139530701 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74710089 stress="569.30307 0.02042 -41.97746 0.02042 -52.97496 -2.07381 -41.97746 -2.07381 477.76961" pbc="T T T" -In 0.0 0.0 0.0 1.294178 0.011805 -10.868143 -In 2.925 2.92555 3.06629 1.294178 0.011805 -10.868143 -In 0.0 2.925 2.99477 1.294178 0.011805 -10.868143 -In 2.925 5.85055 0.21105 1.294178 0.011805 -10.868143 -P 1.4625 2.92528 4.49303 -1.294178 -0.011805 10.868143 -P 4.3875 5.85082 1.70931 -1.294178 -0.011805 10.868143 -P 1.4625 5.85027 1.63779 -1.294178 -0.011805 10.868143 -P 4.3875 8.77582 4.70408 -1.294178 -0.011805 10.868143 -8 -Lattice="5.85 5.8511 0.193167867 0.0 5.85 0.662628707 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.04622779 stress="593.81245 1.31584 139.83802 1.31584 -49.7655 -10.3625 139.83802 -10.3625 483.34793" pbc="T T T" -In 0.0 0.0 0.0 -4.300857 0.048169 -11.165289 -In 2.925 2.92555 3.02158 -4.300857 0.048169 -11.165289 -In 0.0 2.925 3.25631 -4.300857 0.048169 -11.165289 -In 2.925 5.85055 0.4279 -4.300857 0.048169 -11.165289 -P 1.4625 2.92528 4.60145 4.300857 -0.048169 11.165289 -P 4.3875 5.85082 1.77303 4.300857 -0.048169 11.165289 -P 1.4625 5.85027 2.00776 4.300857 -0.048169 11.165289 -P 4.3875 8.77582 5.02935 4.300857 -0.048169 11.165289 -8 -Lattice="5.85 5.8511 0.440039749 0.0 5.85 0.656648698 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59824479 stress="569.52041 0.60141 64.40921 0.60141 -48.93592 -9.19817 64.40921 -9.19817 481.47038" pbc="T T T" -In 0.0 0.0 0.0 -1.966631 0.04 -10.933533 -In 2.925 2.92555 3.14502 -1.966631 0.04 -10.933533 -In 0.0 2.925 3.25332 -1.966631 0.04 -10.933533 -In 2.925 5.85055 0.54834 -1.966631 0.04 -10.933533 -P 1.4625 2.92528 4.66167 1.966631 -0.04 10.933533 -P 4.3875 5.85082 1.95669 1.966631 -0.04 10.933533 -P 1.4625 5.85027 2.065 1.966631 -0.04 10.933533 -P 4.3875 8.77582 5.21002 1.966631 -0.04 10.933533 -8 -Lattice="5.85 5.8511 0.455068666 0.0 5.85 0.661012582 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61162092 stress="568.85087 0.57512 61.24466 0.57512 -48.85303 -9.23739 61.24466 -9.23739 481.46351" pbc="T T T" -In 0.0 0.0 0.0 -1.86942 0.040082 -10.927922 -In 2.925 2.92555 3.15253 -1.86942 0.040082 -10.927922 -In 0.0 2.925 3.25551 -1.86942 0.040082 -10.927922 -In 2.925 5.85055 0.55804 -1.86942 0.040082 -10.927922 -P 1.4625 2.92528 4.66652 1.86942 -0.040082 10.927922 -P 4.3875 5.85082 1.96905 1.86942 -0.040082 10.927922 -P 1.4625 5.85027 2.07203 1.86942 -0.040082 10.927922 -P 4.3875 8.77582 5.22456 1.86942 -0.040082 10.927922 -8 -Lattice="5.85 5.8511 0.089466208 0.0 5.85 0.599080797 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.93512657 stress="600.12181 1.43319 151.51028 1.43319 -50.81964 -9.40447 151.51028 -9.40447 483.13033" pbc="T T T" -In 0.0 0.0 0.0 -4.676981 0.043462 -11.212439 -In 2.925 2.92555 2.96973 -4.676981 0.043462 -11.212439 -In 0.0 2.925 3.22454 -4.676981 0.043462 -11.212439 -In 2.925 5.85055 0.34427 -4.676981 0.043462 -11.212439 -P 1.4625 2.92528 4.55964 4.676981 -0.043462 11.212439 -P 4.3875 5.85082 1.67937 4.676981 -0.043462 11.212439 -P 1.4625 5.85027 1.93418 4.676981 -0.043462 11.212439 -P 4.3875 8.77582 4.90391 4.676981 -0.043462 11.212439 -8 -Lattice="5.85 5.8511 0.208496647 0.0 5.85 0.154197084 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80088715 stress="566.85319 0.08751 -15.92009 0.08751 -52.80439 -2.25541 -15.92009 -2.25541 477.59564" pbc="T T T" -In 0.0 0.0 0.0 0.490759 0.012755 -10.843736 -In 2.925 2.92555 3.02925 0.490759 0.012755 -10.843736 -In 0.0 2.925 3.0021 0.490759 0.012755 -10.843736 -In 2.925 5.85055 0.18135 0.490759 0.012755 -10.843736 -P 1.4625 2.92528 4.47817 -0.490759 -0.012755 10.843736 -P 4.3875 5.85082 1.65742 -0.490759 -0.012755 10.843736 -P 1.4625 5.85027 1.63027 -0.490759 -0.012755 10.843736 -P 4.3875 8.77582 4.65952 -0.490759 -0.012755 10.843736 -8 -Lattice="5.85 5.8511 0.524406038 0.0 5.85 0.410976312 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74494871 stress="566.8973 -0.07823 -33.42762 -0.07823 -51.41118 -5.5757 -33.42762 -5.5757 479.06859" pbc="T T T" -In 0.0 0.0 0.0 1.026635 0.026989 -10.866814 -In 2.925 2.92555 3.1872 1.026635 0.026989 -10.866814 -In 0.0 2.925 3.13049 1.026635 0.026989 -10.866814 -In 2.925 5.85055 0.46769 1.026635 0.026989 -10.866814 -P 1.4625 2.92528 4.62135 -1.026635 -0.026989 10.866814 -P 4.3875 5.85082 1.95855 -1.026635 -0.026989 10.866814 -P 1.4625 5.85027 1.90183 -1.026635 -0.026989 10.866814 -P 4.3875 8.77582 5.08904 -1.026635 -0.026989 10.866814 -8 -Lattice="5.85 5.8511 0.026705687 0.0 5.85 0.473011296 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14948465 stress="592.90316 1.12846 132.14423 1.12846 -51.96415 -7.02265 132.14423 -7.02265 481.4146" pbc="T T T" -In 0.0 0.0 0.0 -4.08023 0.03146 -11.123226 -In 2.925 2.92555 2.93835 -4.08023 0.03146 -11.123226 -In 0.0 2.925 3.16151 -4.08023 0.03146 -11.123226 -In 2.925 5.85055 0.24986 -4.08023 0.03146 -11.123226 -P 1.4625 2.92528 4.51243 4.08023 -0.03146 11.123226 -P 4.3875 5.85082 1.60078 4.08023 -0.03146 11.123226 -P 1.4625 5.85027 1.82393 4.08023 -0.03146 11.123226 -P 4.3875 8.77582 4.76229 4.08023 -0.03146 11.123226 -8 -Lattice="5.85 5.8511 0.687626596 0.0 5.85 0.206641375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07909181 stress="599.14373 -0.39186 -142.02117 -0.39186 -54.20671 -3.27137 -142.02117 -3.27137 480.32508" pbc="T T T" -In 0.0 0.0 0.0 4.402605 0.016306 -11.161031 -In 2.925 2.92555 3.26881 4.402605 0.016306 -11.161031 -In 0.0 2.925 3.02832 4.402605 0.016306 -11.161031 -In 2.925 5.85055 0.44713 4.402605 0.016306 -11.161031 -P 1.4625 2.92528 4.61107 -4.402605 -0.016306 11.161031 -P 4.3875 5.85082 2.02988 -4.402605 -0.016306 11.161031 -P 1.4625 5.85027 1.78939 -4.402605 -0.016306 11.161031 -P 4.3875 8.77582 5.0582 -4.402605 -0.016306 11.161031 -8 -Lattice="5.85 5.8511 0.281167524 0.0 5.85 0.582983757 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47261644 stress="576.42227 0.81644 89.52641 0.81644 -50.11773 -8.28917 89.52641 -8.28917 481.25686" pbc="T T T" -In 0.0 0.0 0.0 -2.745129 0.03691 -10.985704 -In 2.925 2.92555 3.06558 -2.745129 0.03691 -10.985704 -In 0.0 2.925 3.21649 -2.745129 0.03691 -10.985704 -In 2.925 5.85055 0.43208 -2.745129 0.03691 -10.985704 -P 1.4625 2.92528 4.60354 2.745129 -0.03691 10.985704 -P 4.3875 5.85082 1.81912 2.745129 -0.03691 10.985704 -P 1.4625 5.85027 1.97003 2.745129 -0.03691 10.985704 -P 4.3875 8.77582 5.03561 2.745129 -0.03691 10.985704 -8 -Lattice="5.85 5.8511 0.243950181 0.0 5.85 0.363137021 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74665822 stress="567.43203 0.35453 35.08089 0.35453 -51.80765 -4.9557 35.08089 -4.9557 478.77545" pbc="T T T" -In 0.0 0.0 0.0 -1.078643 0.024742 -10.866065 -In 2.925 2.92555 3.04698 -1.078643 0.024742 -10.866065 -In 0.0 2.925 3.10657 -1.078643 0.024742 -10.866065 -In 2.925 5.85055 0.30354 -1.078643 0.024742 -10.866065 -P 1.4625 2.92528 4.53927 1.078643 -0.024742 10.866065 -P 4.3875 5.85082 1.73625 1.078643 -0.024742 10.866065 -P 1.4625 5.85027 1.79584 1.078643 -0.024742 10.866065 -P 4.3875 8.77582 4.84282 1.078643 -0.024742 10.866065 -8 -Lattice="5.85 5.8511 0.185490208 0.0 5.85 0.379471873 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67136397 stress="570.61335 0.49968 57.15607 0.49968 -51.83261 -5.22478 57.15607 -5.22478 479.13038" pbc="T T T" -In 0.0 0.0 0.0 -1.757775 0.025537 -10.899016 -In 2.925 2.92555 3.01775 -1.757775 0.025537 -10.899016 -In 0.0 2.925 3.11474 -1.757775 0.025537 -10.899016 -In 2.925 5.85055 0.28248 -1.757775 0.025537 -10.899016 -P 1.4625 2.92528 4.52874 1.757775 -0.025537 10.899016 -P 4.3875 5.85082 1.69649 1.757775 -0.025537 10.899016 -P 1.4625 5.85027 1.79348 1.757775 -0.025537 10.899016 -P 4.3875 8.77582 4.81122 1.757775 -0.025537 10.899016 -8 -Lattice="5.85 5.8511 0.004295389 0.0 5.85 0.652464661 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.41289033 stress="622.61346 1.94482 193.24232 1.94482 -50.91684 -11.15732 193.24232 -11.15732 485.0793" pbc="T T T" -In 0.0 0.0 0.0 -6.001878 0.053691 -11.427793 -In 2.925 2.92555 2.92715 -6.001878 0.053691 -11.427793 -In 0.0 2.925 3.25123 -6.001878 0.053691 -11.427793 -In 2.925 5.85055 0.32838 -6.001878 0.053691 -11.427793 -P 1.4625 2.92528 4.55169 6.001878 -0.053691 11.427793 -P 4.3875 5.85082 1.62884 6.001878 -0.053691 11.427793 -P 1.4625 5.85027 1.95292 6.001878 -0.053691 11.427793 -P 4.3875 8.77582 4.88007 6.001878 -0.053691 11.427793 -8 -Lattice="5.85 5.8511 0.105266096 0.0 5.85 0.656676114 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.78141256 stress="605.77902 1.60159 164.2996 1.60159 -50.25711 -10.69571 164.2996 -10.69571 484.09477" pbc="T T T" -In 0.0 0.0 0.0 -5.07423 0.050572 -11.275518 -In 2.925 2.92555 2.97763 -5.07423 0.050572 -11.275518 -In 0.0 2.925 3.25334 -5.07423 0.050572 -11.275518 -In 2.925 5.85055 0.38097 -5.07423 0.050572 -11.275518 -P 1.4625 2.92528 4.57799 5.07423 -0.050572 11.275518 -P 4.3875 5.85082 1.70562 5.07423 -0.050572 11.275518 -P 1.4625 5.85027 1.98132 5.07423 -0.050572 11.275518 -P 4.3875 8.77582 4.95896 5.07423 -0.050572 11.275518 -8 -Lattice="5.85 5.8511 0.522801784 0.0 5.85 0.404391134 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74217395 stress="567.11102 -0.08615 -34.89004 -0.08615 -51.47206 -5.49864 -34.89004 -5.49864 479.03867" pbc="T T T" -In 0.0 0.0 0.0 1.071681 0.02679 -10.868027 -In 2.925 2.92555 3.1864 1.071681 0.02679 -10.868027 -In 0.0 2.925 3.1272 1.071681 0.02679 -10.868027 -In 2.925 5.85055 0.4636 1.071681 0.02679 -10.868027 -P 1.4625 2.92528 4.6193 -1.071681 -0.02679 10.868027 -P 4.3875 5.85082 1.9557 -1.071681 -0.02679 10.868027 -P 1.4625 5.85027 1.89649 -1.071681 -0.02679 10.868027 -P 4.3875 8.77582 5.08289 -1.071681 -0.02679 10.868027 -8 -Lattice="5.85 5.8511 0.437615061 0.0 5.85 0.480991163 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76987679 stress="564.8062 0.23102 12.79625 0.23102 -50.70109 -6.3988 12.79625 -6.3988 479.45992" pbc="T T T" -In 0.0 0.0 0.0 -0.392615 0.029167 -10.856677 -In 2.925 2.92555 3.14381 -0.392615 0.029167 -10.856677 -In 0.0 2.925 3.1655 -0.392615 0.029167 -10.856677 -In 2.925 5.85055 0.4593 -0.392615 0.029167 -10.856677 -P 1.4625 2.92528 4.61715 0.392615 -0.029167 10.856677 -P 4.3875 5.85082 1.91096 0.392615 -0.029167 10.856677 -P 1.4625 5.85027 1.93265 0.392615 -0.029167 10.856677 -P 4.3875 8.77582 5.07645 0.392615 -0.029167 10.856677 -8 -Lattice="5.85 5.8511 0.155481709 0.0 5.85 0.489166342 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42438577 stress="580.19605 0.86307 98.7156 0.86307 -51.27803 -6.95142 98.7156 -6.95142 480.67552" pbc="T T T" -In 0.0 0.0 0.0 -3.036625 0.031475 -11.005613 -In 2.925 2.92555 3.00274 -3.036625 0.031475 -11.005613 -In 0.0 2.925 3.16958 -3.036625 0.031475 -11.005613 -In 2.925 5.85055 0.32232 -3.036625 0.031475 -11.005613 -P 1.4625 2.92528 4.54866 3.036625 -0.031475 11.005613 -P 4.3875 5.85082 1.7014 3.036625 -0.031475 11.005613 -P 1.4625 5.85027 1.86825 3.036625 -0.031475 11.005613 -P 4.3875 8.77582 4.87099 3.036625 -0.031475 11.005613 -8 -Lattice="5.85 5.8511 0.529010541 0.0 5.85 0.257251592 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.5710242 stress="576.4666 -0.23716 -79.99612 -0.23716 -52.90132 -3.79046 -79.99612 -3.79046 478.87369" pbc="T T T" -In 0.0 0.0 0.0 2.466213 0.020088 -10.944833 -In 2.925 2.92555 3.18951 2.466213 0.020088 -10.944833 -In 0.0 2.925 3.05363 2.466213 0.020088 -10.944833 -In 2.925 5.85055 0.39313 2.466213 0.020088 -10.944833 -P 1.4625 2.92528 4.58407 -2.466213 -0.020088 10.944833 -P 4.3875 5.85082 1.92357 -2.466213 -0.020088 10.944833 -P 1.4625 5.85027 1.78769 -2.466213 -0.020088 10.944833 -P 4.3875 8.77582 4.9772 -2.466213 -0.020088 10.944833 -8 -Lattice="5.85 5.8511 0.086585028 0.0 5.85 0.043669319 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.83346821 stress="580.4592 0.13365 -12.54825 0.13365 -53.80133 -0.60191 -12.54825 -0.60191 473.46475" pbc="T T T" -In 0.0 0.0 0.0 0.389133 0.002915 -10.746451 -In 2.925 2.92555 2.96829 0.389133 0.002915 -10.746451 -In 0.0 2.925 2.94683 0.389133 0.002915 -10.746451 -In 2.925 5.85055 0.06513 0.389133 0.002915 -10.746451 -P 1.4625 2.92528 4.42006 -0.389133 -0.002915 10.746451 -P 4.3875 5.85082 1.53836 -0.389133 -0.002915 10.746451 -P 1.4625 5.85027 1.5169 -0.389133 -0.002915 10.746451 -P 4.3875 8.77582 4.48519 -0.389133 -0.002915 10.746451 -8 -Lattice="5.85 5.8511 0.54147675 0.0 5.85 0.336892323 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66312623 stress="571.5039 -0.21183 -60.24068 -0.21183 -52.18257 -4.75071 -60.24068 -4.75071 478.91311" pbc="T T T" -In 0.0 0.0 0.0 1.853885 0.024225 -10.902969 -In 2.925 2.92555 3.19574 1.853885 0.024225 -10.902969 -In 0.0 2.925 3.09345 1.853885 0.024225 -10.902969 -In 2.925 5.85055 0.43918 1.853885 0.024225 -10.902969 -P 1.4625 2.92528 4.60709 -1.853885 -0.024225 10.902969 -P 4.3875 5.85082 1.95283 -1.853885 -0.024225 10.902969 -P 1.4625 5.85027 1.85054 -1.853885 -0.024225 10.902969 -P 4.3875 8.77582 5.04628 -1.853885 -0.024225 10.902969 -8 -Lattice="5.85 5.8511 0.214510409 0.0 5.85 0.349835274 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73537963 stress="568.09458 0.37811 39.82901 0.37811 -51.93589 -4.80208 39.82901 -4.80208 478.73273" pbc="T T T" -In 0.0 0.0 0.0 -1.224892 0.024177 -10.871089 -In 2.925 2.92555 3.03226 -1.224892 0.024177 -10.871089 -In 0.0 2.925 3.09992 -1.224892 0.024177 -10.871089 -In 2.925 5.85055 0.28217 -1.224892 0.024177 -10.871089 -P 1.4625 2.92528 4.52859 1.224892 -0.024177 10.871089 -P 4.3875 5.85082 1.71084 1.224892 -0.024177 10.871089 -P 1.4625 5.85027 1.7785 1.224892 -0.024177 10.871089 -P 4.3875 8.77582 4.81076 1.224892 -0.024177 10.871089 -8 -Lattice="5.85 5.8511 0.060304203 0.0 5.85 0.389841491 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.44703354 stress="580.63823 0.76522 97.26777 0.76522 -52.19808 -5.55584 97.26777 -5.55584 479.95177" pbc="T T T" -In 0.0 0.0 0.0 -2.99726 0.026203 -10.996564 -In 2.925 2.92555 2.95515 -2.99726 0.026203 -10.996564 -In 0.0 2.925 3.11992 -2.99726 0.026203 -10.996564 -In 2.925 5.85055 0.22507 -2.99726 0.026203 -10.996564 -P 1.4625 2.92528 4.50004 2.99726 -0.026203 10.996564 -P 4.3875 5.85082 1.60519 2.99726 -0.026203 10.996564 -P 1.4625 5.85027 1.76996 2.99726 -0.026203 10.996564 -P 4.3875 8.77582 4.72511 2.99726 -0.026203 10.996564 -8 -Lattice="5.85 5.8511 0.172066201 0.0 5.85 0.252264369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78257673 stress="567.003 0.25089 23.56188 0.25089 -52.45984 -3.55996 23.56188 -3.55996 478.05704" pbc="T T T" -In 0.0 0.0 0.0 -0.725246 0.019165 -10.850983 -In 2.925 2.92555 3.01103 -0.725246 0.019165 -10.850983 -In 0.0 2.925 3.05113 -0.725246 0.019165 -10.850983 -In 2.925 5.85055 0.21217 -0.725246 0.019165 -10.850983 -P 1.4625 2.92528 4.49358 0.725246 -0.019165 10.850983 -P 4.3875 5.85082 1.65462 0.725246 -0.019165 10.850983 -P 1.4625 5.85027 1.69471 0.725246 -0.019165 10.850983 -P 4.3875 8.77582 4.70575 0.725246 -0.019165 10.850983 -8 -Lattice="5.85 5.8511 0.281697175 0.0 5.85 0.030707951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61757155 stress="575.31924 0.09747 -73.74749 0.09747 -53.43996 -0.47486 -73.74749 -0.47486 478.15291" pbc="T T T" -In 0.0 0.0 0.0 2.275823 0.002999 -10.927245 -In 2.925 2.92555 3.06585 2.275823 0.002999 -10.927245 -In 0.0 2.925 2.94035 2.275823 0.002999 -10.927245 -In 2.925 5.85055 0.1562 2.275823 0.002999 -10.927245 -P 1.4625 2.92528 4.4656 -2.275823 -0.002999 10.927245 -P 4.3875 5.85082 1.68145 -2.275823 -0.002999 10.927245 -P 1.4625 5.85027 1.55596 -2.275823 -0.002999 10.927245 -P 4.3875 8.77582 4.6218 -2.275823 -0.002999 10.927245 -8 -Lattice="5.85 5.8511 0.581563136 0.0 5.85 0.02088656 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.8248249 stress="611.16884 0.08109 -165.69416 0.08109 -55.14079 -0.36971 -165.69416 -0.36971 480.893" pbc="T T T" -In 0.0 0.0 0.0 5.155841 0.002448 -11.274538 -In 2.925 2.92555 3.21578 5.155841 0.002448 -11.274538 -In 0.0 2.925 2.93544 5.155841 0.002448 -11.274538 -In 2.925 5.85055 0.30122 5.155841 0.002448 -11.274538 -P 1.4625 2.92528 4.53811 -5.155841 -0.002448 11.274538 -P 4.3875 5.85082 1.90389 -5.155841 -0.002448 11.274538 -P 1.4625 5.85027 1.62356 -5.155841 -0.002448 11.274538 -P 4.3875 8.77582 4.83934 -5.155841 -0.002448 11.274538 -8 -Lattice="5.85 5.8511 0.324791912 0.0 5.85 0.372381306 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78290949 stress="565.69401 0.22776 14.00533 0.22776 -51.6578 -5.03978 14.00533 -5.03978 478.70477" pbc="T T T" -In 0.0 0.0 0.0 -0.430517 0.025063 -10.85012 -In 2.925 2.92555 3.0874 -0.430517 0.025063 -10.85012 -In 0.0 2.925 3.11119 -0.430517 0.025063 -10.85012 -In 2.925 5.85055 0.34859 -0.430517 0.025063 -10.85012 -P 1.4625 2.92528 4.56179 0.430517 -0.025063 10.85012 -P 4.3875 5.85082 1.79919 0.430517 -0.025063 10.85012 -P 1.4625 5.85027 1.82298 0.430517 -0.025063 10.85012 -P 4.3875 8.77582 4.91038 0.430517 -0.025063 10.85012 -8 -Lattice="5.85 5.8511 0.656285362 0.0 5.85 0.48409204 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68225296 stress="568.6694 -0.2174 -50.87215 -0.2174 -50.83722 -6.58614 -50.87215 -6.58614 479.7689" pbc="T T T" -In 0.0 0.0 0.0 1.560282 0.030318 -10.894653 -In 2.925 2.92555 3.25314 1.560282 0.030318 -10.894653 -In 0.0 2.925 3.16705 1.560282 0.030318 -10.894653 -In 2.925 5.85055 0.57019 1.560282 0.030318 -10.894653 -P 1.4625 2.92528 4.67259 -1.560282 -0.030318 10.894653 -P 4.3875 5.85082 2.07574 -1.560282 -0.030318 10.894653 -P 1.4625 5.85027 1.98964 -1.560282 -0.030318 10.894653 -P 4.3875 8.77582 5.24278 -1.560282 -0.030318 10.894653 -8 -Lattice="5.85 5.8511 0.3927339 0.0 5.85 0.688802318 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.46229665 stress="574.90769 0.78886 88.2038 0.78886 -48.71416 -10.00289 88.2038 -10.00289 482.22038" pbc="T T T" -In 0.0 0.0 0.0 -2.69402 0.044452 -10.991221 -In 2.925 2.92555 3.12137 -2.69402 0.044452 -10.991221 -In 0.0 2.925 3.2694 -2.69402 0.044452 -10.991221 -In 2.925 5.85055 0.54077 -2.69402 0.044452 -10.991221 -P 1.4625 2.92528 4.65788 2.69402 -0.044452 10.991221 -P 4.3875 5.85082 1.92925 2.69402 -0.044452 10.991221 -P 1.4625 5.85027 2.07729 2.69402 -0.044452 10.991221 -P 4.3875 8.77582 5.19865 2.69402 -0.044452 10.991221 -8 -Lattice="5.85 5.8511 0.662679499 0.0 5.85 0.244978461 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.2553917 stress="590.87048 -0.40679 -123.23582 -0.40679 -53.64638 -3.77245 -123.23582 -3.77245 479.89546" pbc="T T T" -In 0.0 0.0 0.0 3.811377 0.019088 -11.083403 -In 2.925 2.92555 3.25634 3.811377 0.019088 -11.083403 -In 0.0 2.925 3.04749 3.811377 0.019088 -11.083403 -In 2.925 5.85055 0.45383 3.811377 0.019088 -11.083403 -P 1.4625 2.92528 4.61441 -3.811377 -0.019088 11.083403 -P 4.3875 5.85082 2.02075 -3.811377 -0.019088 11.083403 -P 1.4625 5.85027 1.8119 -3.811377 -0.019088 11.083403 -P 4.3875 8.77582 5.06824 -3.811377 -0.019088 11.083403 -8 -Lattice="5.85 5.8511 0.617714446 0.0 5.85 0.503704713 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73163332 stress="566.16888 -0.09476 -33.69451 -0.09476 -50.54058 -6.76558 -33.69451 -6.76558 479.75178" pbc="T T T" -In 0.0 0.0 0.0 1.03236 0.030615 -10.873563 -In 2.925 2.92555 3.23386 1.03236 0.030615 -10.873563 -In 0.0 2.925 3.17685 1.03236 0.030615 -10.873563 -In 2.925 5.85055 0.56071 1.03236 0.030615 -10.873563 -P 1.4625 2.92528 4.66785 -1.03236 -0.030615 10.873563 -P 4.3875 5.85082 2.05171 -1.03236 -0.030615 10.873563 -P 1.4625 5.85027 1.99471 -1.03236 -0.030615 10.873563 -P 4.3875 8.77582 5.22856 -1.03236 -0.030615 10.873563 -8 -Lattice="5.85 5.8511 0.11092763 0.0 5.85 0.141487881 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80788792 stress="566.59985 0.16428 8.96797 0.16428 -52.81966 -2.07401 8.96797 -2.07401 477.52801" pbc="T T T" -In 0.0 0.0 0.0 -0.276181 0.011669 -10.840658 -In 2.925 2.92555 2.98046 -0.276181 0.011669 -10.840658 -In 0.0 2.925 2.99574 -0.276181 0.011669 -10.840658 -In 2.925 5.85055 0.12621 -0.276181 0.011669 -10.840658 -P 1.4625 2.92528 4.4506 0.276181 -0.011669 10.840658 -P 4.3875 5.85082 1.58107 0.276181 -0.011669 10.840658 -P 1.4625 5.85027 1.59635 0.276181 -0.011669 10.840658 -P 4.3875 8.77582 4.57681 0.276181 -0.011669 10.840658 -8 -Lattice="5.85 5.8511 0.322510901 0.0 5.85 0.158673061 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72603215 stress="570.15356 -0.01275 -48.09952 -0.01275 -52.97424 -2.35349 -48.09952 -2.35349 477.91265" pbc="T T T" -In 0.0 0.0 0.0 1.482872 0.013289 -10.877426 -In 2.925 2.92555 3.08626 1.482872 0.013289 -10.877426 -In 0.0 2.925 3.00434 1.482872 0.013289 -10.877426 -In 2.925 5.85055 0.24059 1.482872 0.013289 -10.877426 -P 1.4625 2.92528 4.5078 -1.482872 -0.013289 10.877426 -P 4.3875 5.85082 1.74405 -1.482872 -0.013289 10.877426 -P 1.4625 5.85027 1.66213 -1.482872 -0.013289 10.877426 -P 4.3875 8.77582 4.74839 -1.482872 -0.013289 10.877426 -8 -Lattice="5.85 5.8511 0.013566207 0.0 5.85 0.09410403 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79275448 stress="567.42718 0.18479 23.62025 0.18479 -52.95092 -1.39952 23.62025 -1.39952 477.47685" pbc="T T T" -In 0.0 0.0 0.0 -0.728076 0.007865 -10.847835 -In 2.925 2.92555 2.93178 -0.728076 0.007865 -10.847835 -In 0.0 2.925 2.97205 -0.728076 0.007865 -10.847835 -In 2.925 5.85055 0.05384 -0.728076 0.007865 -10.847835 -P 1.4625 2.92528 4.41442 0.728076 -0.007865 10.847835 -P 4.3875 5.85082 1.4962 0.728076 -0.007865 10.847835 -P 1.4625 5.85027 1.53647 0.728076 -0.007865 10.847835 -P 4.3875 8.77582 4.46825 0.728076 -0.007865 10.847835 -8 -Lattice="5.85 5.8511 0.440629512 0.0 5.85 0.141310337 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53031454 stress="579.00018 -0.09822 -88.05973 -0.09822 -53.47616 -2.17378 -88.05973 -2.17378 478.66115" pbc="T T T" -In 0.0 0.0 0.0 2.718165 0.012135 -10.965074 -In 2.925 2.92555 3.14531 2.718165 0.012135 -10.965074 -In 0.0 2.925 2.99566 2.718165 0.012135 -10.965074 -In 2.925 5.85055 0.29097 2.718165 0.012135 -10.965074 -P 1.4625 2.92528 4.53298 -2.718165 -0.012135 10.965074 -P 4.3875 5.85082 1.8283 -2.718165 -0.012135 10.965074 -P 1.4625 5.85027 1.67864 -2.718165 -0.012135 10.965074 -P 4.3875 8.77582 4.82395 -2.718165 -0.012135 10.965074 -8 -Lattice="5.85 5.8511 0.302258219 0.0 5.85 0.081206861 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66074621 stress="573.32619 0.03507 -64.9237 0.03507 -53.29283 -1.23929 -64.9237 -1.23929 478.0171" pbc="T T T" -In 0.0 0.0 0.0 2.002863 0.007281 -10.9075 -In 2.925 2.92555 3.07613 2.002863 0.007281 -10.9075 -In 0.0 2.925 2.9656 2.002863 0.007281 -10.9075 -In 2.925 5.85055 0.19173 2.002863 0.007281 -10.9075 -P 1.4625 2.92528 4.48337 -2.002863 -0.007281 10.9075 -P 4.3875 5.85082 1.7095 -2.002863 -0.007281 10.9075 -P 1.4625 5.85027 1.59897 -2.002863 -0.007281 10.9075 -P 4.3875 8.77582 4.6751 -2.002863 -0.007281 10.9075 -8 -Lattice="5.85 5.8511 0.388314573 0.0 5.85 0.655597398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.52078574 stress="572.9556 0.72394 79.49734 0.72394 -49.08543 -9.34345 79.49734 -9.34345 481.72501" pbc="T T T" -In 0.0 0.0 0.0 -2.429586 0.041186 -10.966273 -In 2.925 2.92555 3.11916 -2.429586 0.041186 -10.966273 -In 0.0 2.925 3.2528 -2.429586 0.041186 -10.966273 -In 2.925 5.85055 0.52196 -2.429586 0.041186 -10.966273 -P 1.4625 2.92528 4.64848 2.429586 -0.041186 10.966273 -P 4.3875 5.85082 1.91764 2.429586 -0.041186 10.966273 -P 1.4625 5.85027 2.05128 2.429586 -0.041186 10.966273 -P 4.3875 8.77582 5.17043 2.429586 -0.041186 10.966273 -8 -Lattice="5.85 5.8511 0.438717676 0.0 5.85 0.224969866 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66222276 stress="572.6122 -0.12761 -62.83845 -0.12761 -52.8655 -3.30116 -62.83845 -3.30116 478.39968" pbc="T T T" -In 0.0 0.0 0.0 1.936698 0.01801 -10.904988 -In 2.925 2.92555 3.14436 1.936698 0.01801 -10.904988 -In 0.0 2.925 3.03748 1.936698 0.01801 -10.904988 -In 2.925 5.85055 0.33184 1.936698 0.01801 -10.904988 -P 1.4625 2.92528 4.55342 -1.936698 -0.01801 10.904988 -P 4.3875 5.85082 1.84778 -1.936698 -0.01801 10.904988 -P 1.4625 5.85027 1.74091 -1.936698 -0.01801 10.904988 -P 4.3875 8.77582 4.88527 -1.936698 -0.01801 10.904988 -8 -Lattice="5.85 5.8511 0.167004912 0.0 5.85 0.668058967 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.94740908 stress="598.10011 1.42425 149.30802 1.42425 -49.83807 -10.63158 149.30802 -10.63158 483.70006" pbc="T T T" -In 0.0 0.0 0.0 -4.59797 0.049815 -11.206373 -In 2.925 2.92555 3.0085 -4.59797 0.049815 -11.206373 -In 0.0 2.925 3.25903 -4.59797 0.049815 -11.206373 -In 2.925 5.85055 0.41753 -4.59797 0.049815 -11.206373 -P 1.4625 2.92528 4.59627 4.59797 -0.049815 11.206373 -P 4.3875 5.85082 1.75477 4.59797 -0.049815 11.206373 -P 1.4625 5.85027 2.0053 4.59797 -0.049815 11.206373 -P 4.3875 8.77582 5.0138 4.59797 -0.049815 11.206373 -8 -Lattice="5.85 5.8511 0.574299059 0.0 5.85 0.479209313 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7476613 stress="565.82317 -0.05311 -28.07869 -0.05311 -50.76101 -6.42284 -28.07869 -6.42284 479.52124" pbc="T T T" -In 0.0 0.0 0.0 0.860754 0.029492 -10.866271 -In 2.925 2.92555 3.21215 0.860754 0.029492 -10.866271 -In 0.0 2.925 3.1646 0.860754 0.029492 -10.866271 -In 2.925 5.85055 0.52675 0.860754 0.029492 -10.866271 -P 1.4625 2.92528 4.65088 -0.860754 -0.029492 10.866271 -P 4.3875 5.85082 2.01303 -0.860754 -0.029492 10.866271 -P 1.4625 5.85027 1.96548 -0.860754 -0.029492 10.866271 -P 4.3875 8.77582 5.17763 -0.860754 -0.029492 10.866271 -8 -Lattice="5.85 5.8511 0.6922471 0.0 5.85 0.105474716 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.72800147 stress="615.54099 -0.19139 -173.49359 -0.19139 -55.22953 -1.75658 -173.49359 -1.75658 481.19062" pbc="T T T" -In 0.0 0.0 0.0 5.405047 0.008617 -11.314768 -In 2.925 2.92555 3.27112 5.405047 0.008617 -11.314768 -In 0.0 2.925 2.97774 5.405047 0.008617 -11.314768 -In 2.925 5.85055 0.39886 5.405047 0.008617 -11.314768 -P 1.4625 2.92528 4.58693 -5.405047 -0.008617 11.314768 -P 4.3875 5.85082 2.00805 -5.405047 -0.008617 11.314768 -P 1.4625 5.85027 1.71467 -5.405047 -0.008617 11.314768 -P 4.3875 8.77582 4.98579 -5.405047 -0.008617 11.314768 -8 -Lattice="5.85 5.8511 0.145605878 0.0 5.85 0.450800887 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.48743544 stress="577.94818 0.76937 90.17233 0.76937 -51.54728 -6.33819 90.17233 -6.33819 480.20209" pbc="T T T" -In 0.0 0.0 0.0 -2.774339 0.02915 -10.978566 -In 2.925 2.92555 2.9978 -2.774339 0.02915 -10.978566 -In 0.0 2.925 3.1504 -2.774339 0.02915 -10.978566 -In 2.925 5.85055 0.2982 -2.774339 0.02915 -10.978566 -P 1.4625 2.92528 4.5366 2.774339 -0.02915 10.978566 -P 4.3875 5.85082 1.6844 2.774339 -0.02915 10.978566 -P 1.4625 5.85027 1.837 2.774339 -0.02915 10.978566 -P 4.3875 8.77582 4.83481 2.774339 -0.02915 10.978566 -8 -Lattice="5.85 5.8511 0.44939177 0.0 5.85 0.305250408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73260237 stress="568.73031 -0.09146 -42.38861 -0.09146 -52.25324 -4.28964 -42.38861 -4.28964 478.50216" pbc="T T T" -In 0.0 0.0 0.0 1.304565 0.022471 -10.872685 -In 2.925 2.92555 3.1497 1.304565 0.022471 -10.872685 -In 0.0 2.925 3.07763 1.304565 0.022471 -10.872685 -In 2.925 5.85055 0.37732 1.304565 0.022471 -10.872685 -P 1.4625 2.92528 4.57616 -1.304565 -0.022471 10.872685 -P 4.3875 5.85082 1.87586 -1.304565 -0.022471 10.872685 -P 1.4625 5.85027 1.80379 -1.304565 -0.022471 10.872685 -P 4.3875 8.77582 4.95348 -1.304565 -0.022471 10.872685 -8 -Lattice="5.85 5.8511 0.108903314 0.0 5.85 0.447183613 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.42087555 stress="581.01585 0.84098 99.97627 0.84098 -51.71288 -6.35997 99.97627 -6.35997 480.39537" pbc="T T T" -In 0.0 0.0 0.0 -3.078368 0.029155 -11.007267 -In 2.925 2.92555 2.97945 -3.078368 0.029155 -11.007267 -In 0.0 2.925 3.14859 -3.078368 0.029155 -11.007267 -In 2.925 5.85055 0.27804 -3.078368 0.029155 -11.007267 -P 1.4625 2.92528 4.52652 3.078368 -0.029155 11.007267 -P 4.3875 5.85082 1.65597 3.078368 -0.029155 11.007267 -P 1.4625 5.85027 1.82511 3.078368 -0.029155 11.007267 -P 4.3875 8.77582 4.80457 3.078368 -0.029155 11.007267 -8 -Lattice="5.85 5.8511 0.529526262 0.0 5.85 0.493062479 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76983836 stress="564.63146 0.06732 -10.77511 0.06732 -50.57634 -6.56092 -10.77511 -6.56092 479.54955" pbc="T T T" -In 0.0 0.0 0.0 0.329913 0.029732 -10.856862 -In 2.925 2.92555 3.18976 0.329913 0.029732 -10.856862 -In 0.0 2.925 3.17153 0.329913 0.029732 -10.856862 -In 2.925 5.85055 0.51129 0.329913 0.029732 -10.856862 -P 1.4625 2.92528 4.64315 -0.329913 -0.029732 10.856862 -P 4.3875 5.85082 1.98291 -0.329913 -0.029732 10.856862 -P 1.4625 5.85027 1.96468 -0.329913 -0.029732 10.856862 -P 4.3875 8.77582 5.15444 -0.329913 -0.029732 10.856862 -8 -Lattice="5.85 5.8511 0.054572653 0.0 5.85 0.576942378 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.89784223 stress="602.27308 1.45814 155.21702 1.45814 -51.17322 -9.06188 155.21702 -9.06188 483.04247" pbc="T T T" -In 0.0 0.0 0.0 -4.79694 0.041686 -11.228375 -In 2.925 2.92555 2.95229 -4.79694 0.041686 -11.228375 -In 0.0 2.925 3.21347 -4.79694 0.041686 -11.228375 -In 2.925 5.85055 0.31576 -4.79694 0.041686 -11.228375 -P 1.4625 2.92528 4.54538 4.79694 -0.041686 11.228375 -P 4.3875 5.85082 1.64767 4.79694 -0.041686 11.228375 -P 1.4625 5.85027 1.90885 4.79694 -0.041686 11.228375 -P 4.3875 8.77582 4.86114 4.79694 -0.041686 11.228375 -8 -Lattice="5.85 5.8511 0.253541468 0.0 5.85 0.433072516 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68139514 stress="569.44674 0.496 52.95267 0.496 -51.34009 -5.89093 52.95267 -5.89093 479.42403" pbc="T T T" -In 0.0 0.0 0.0 -1.626745 0.027743 -10.89459 -In 2.925 2.92555 3.05177 -1.626745 0.027743 -10.89459 -In 0.0 2.925 3.14154 -1.626745 0.027743 -10.89459 -In 2.925 5.85055 0.34331 -1.626745 0.027743 -10.89459 -P 1.4625 2.92528 4.55915 1.626745 -0.027743 10.89459 -P 4.3875 5.85082 1.76092 1.626745 -0.027743 10.89459 -P 1.4625 5.85027 1.85069 1.626745 -0.027743 10.89459 -P 4.3875 8.77582 4.90246 1.626745 -0.027743 10.89459 -8 -Lattice="5.85 5.8511 0.264395341 0.0 5.85 0.271836668 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80064764 stress="566.01967 0.15008 2.19249 0.15008 -52.30947 -3.80207 2.19249 -3.80207 478.08765" pbc="T T T" -In 0.0 0.0 0.0 -0.067326 0.020327 -10.842746 -In 2.925 2.92555 3.0572 -0.067326 0.020327 -10.842746 -In 0.0 2.925 3.06092 -0.067326 0.020327 -10.842746 -In 2.925 5.85055 0.26812 -0.067326 0.020327 -10.842746 -P 1.4625 2.92528 4.52156 0.067326 -0.020327 10.842746 -P 4.3875 5.85082 1.72876 0.067326 -0.020327 10.842746 -P 1.4625 5.85027 1.73248 0.067326 -0.020327 10.842746 -P 4.3875 8.77582 4.78967 0.067326 -0.020327 10.842746 -8 -Lattice="5.85 5.8511 0.554672084 0.0 5.85 0.610914458 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74504884 stress="563.86414 0.25608 16.67136 0.25608 -49.27355 -8.20899 16.67136 -8.20899 480.5788" pbc="T T T" -In 0.0 0.0 0.0 -0.50945 0.03507 -10.870167 -In 2.925 2.92555 3.20234 -0.50945 0.03507 -10.870167 -In 0.0 2.925 3.23046 -0.50945 0.03507 -10.870167 -In 2.925 5.85055 0.58279 -0.50945 0.03507 -10.870167 -P 1.4625 2.92528 4.6789 0.50945 -0.03507 10.870167 -P 4.3875 5.85082 2.03123 0.50945 -0.03507 10.870167 -P 1.4625 5.85027 2.05935 0.50945 -0.03507 10.870167 -P 4.3875 8.77582 5.26169 0.50945 -0.03507 10.870167 -8 -Lattice="5.85 5.8511 0.285210353 0.0 5.85 0.063286213 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66005422 stress="573.39241 0.05844 -65.17806 0.05844 -53.31228 -0.96877 -65.17806 -0.96877 478.00168" pbc="T T T" -In 0.0 0.0 0.0 2.010791 0.005787 -10.90793 -In 2.925 2.92555 3.06761 2.010791 0.005787 -10.90793 -In 0.0 2.925 2.95664 2.010791 0.005787 -10.90793 -In 2.925 5.85055 0.17425 2.010791 0.005787 -10.90793 -P 1.4625 2.92528 4.47462 -2.010791 -0.005787 10.90793 -P 4.3875 5.85082 1.69223 -2.010791 -0.005787 10.90793 -P 1.4625 5.85027 1.58127 -2.010791 -0.005787 10.90793 -P 4.3875 8.77582 4.64887 -2.010791 -0.005787 10.90793 -8 -Lattice="5.85 5.8511 0.14993105 0.0 5.85 0.247439083 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.77340211 stress="567.44982 0.27314 28.64642 0.27314 -52.50773 -3.50362 28.64642 -3.50362 478.06781" pbc="T T T" -In 0.0 0.0 0.0 -0.881917 0.018863 -10.855134 -In 2.925 2.92555 2.99997 -0.881917 0.018863 -10.855134 -In 0.0 2.925 3.04872 -0.881917 0.018863 -10.855134 -In 2.925 5.85055 0.19869 -0.881917 0.018863 -10.855134 -P 1.4625 2.92528 4.48684 0.881917 -0.018863 10.855134 -P 4.3875 5.85082 1.63681 0.881917 -0.018863 10.855134 -P 1.4625 5.85027 1.68556 0.881917 -0.018863 10.855134 -P 4.3875 8.77582 4.68553 0.881917 -0.018863 10.855134 -8 -Lattice="5.85 5.8511 0.143978 0.0 5.85 0.415734705 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.55295657 stress="575.48867 0.67219 80.1993 0.67219 -51.75169 -5.80071 80.1993 -5.80071 479.75962" pbc="T T T" -In 0.0 0.0 0.0 -2.467504 0.027311 -10.950391 -In 2.925 2.92555 2.99699 -2.467504 0.027311 -10.950391 -In 0.0 2.925 3.13287 -2.467504 0.027311 -10.950391 -In 2.925 5.85055 0.27986 -2.467504 0.027311 -10.950391 -P 1.4625 2.92528 4.52743 2.467504 -0.027311 10.950391 -P 4.3875 5.85082 1.67442 2.467504 -0.027311 10.950391 -P 1.4625 5.85027 1.8103 2.467504 -0.027311 10.950391 -P 4.3875 8.77582 4.80728 2.467504 -0.027311 10.950391 -8 -Lattice="5.85 5.8511 0.166716646 0.0 5.85 0.505635809 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.41070213 stress="580.54049 0.88645 100.31425 0.88645 -51.12547 -7.20933 100.31425 -7.20933 480.8422" pbc="T T T" -In 0.0 0.0 0.0 -3.085069 0.032503 -11.011463 -In 2.925 2.92555 3.00836 -3.085069 0.032503 -11.011463 -In 0.0 2.925 3.17782 -3.085069 0.032503 -11.011463 -In 2.925 5.85055 0.33618 -3.085069 0.032503 -11.011463 -P 1.4625 2.92528 4.55559 3.085069 -0.032503 11.011463 -P 4.3875 5.85082 1.71395 3.085069 -0.032503 11.011463 -P 1.4625 5.85027 1.88341 3.085069 -0.032503 11.011463 -P 4.3875 8.77582 4.89176 3.085069 -0.032503 11.011463 -8 -Lattice="5.85 5.8511 0.637795714 0.0 5.85 0.0958839 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.88856291 stress="608.19461 -0.13858 -160.11317 -0.13858 -54.9379 -1.58547 -160.11317 -1.58547 480.73252" pbc="T T T" -In 0.0 0.0 0.0 4.977505 0.00816 -11.246197 -In 2.925 2.92555 3.2439 4.977505 0.00816 -11.246197 -In 0.0 2.925 2.97294 4.977505 0.00816 -11.246197 -In 2.925 5.85055 0.36684 4.977505 0.00816 -11.246197 -P 1.4625 2.92528 4.57092 -4.977505 -0.00816 11.246197 -P 4.3875 5.85082 1.96482 -4.977505 -0.00816 11.246197 -P 1.4625 5.85027 1.69386 -4.977505 -0.00816 11.246197 -P 4.3875 8.77582 4.93776 -4.977505 -0.00816 11.246197 -8 -Lattice="5.85 5.8511 0.312826187 0.0 5.85 0.047921915 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59477836 stress="576.32667 0.069 -77.85719 0.069 -53.48128 -0.74258 -77.85719 -0.74258 478.2633" pbc="T T T" -In 0.0 0.0 0.0 2.402946 0.004478 -10.937388 -In 2.925 2.92555 3.08141 2.402946 0.004478 -10.937388 -In 0.0 2.925 2.94896 2.402946 0.004478 -10.937388 -In 2.925 5.85055 0.18037 2.402946 0.004478 -10.937388 -P 1.4625 2.92528 4.47769 -2.402946 -0.004478 10.937388 -P 4.3875 5.85082 1.7091 -2.402946 -0.004478 10.937388 -P 1.4625 5.85027 1.57665 -2.402946 -0.004478 10.937388 -P 4.3875 8.77582 4.65806 -2.402946 -0.004478 10.937388 -8 -Lattice="5.85 5.8511 0.19229825 0.0 5.85 0.669487097 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02137446 stress="594.7759 1.34135 142.18435 1.34135 -49.70426 -10.52858 142.18435 -10.52858 483.48465" pbc="T T T" -In 0.0 0.0 0.0 -4.373526 0.049063 -11.175587 -In 2.925 2.92555 3.02115 -4.373526 0.049063 -11.175587 -In 0.0 2.925 3.25974 -4.373526 0.049063 -11.175587 -In 2.925 5.85055 0.43089 -4.373526 0.049063 -11.175587 -P 1.4625 2.92528 4.60295 4.373526 -0.049063 11.175587 -P 4.3875 5.85082 1.7741 4.373526 -0.049063 11.175587 -P 1.4625 5.85027 2.01269 4.373526 -0.049063 11.175587 -P 4.3875 8.77582 5.03384 4.373526 -0.049063 11.175587 -8 -Lattice="5.85 5.8511 0.348001524 0.0 5.85 0.469937112 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7307373 stress="566.71281 0.3892 35.98113 0.3892 -50.88628 -6.304 35.98113 -6.304 479.51074" pbc="T T T" -In 0.0 0.0 0.0 -1.104172 0.028949 -10.873437 -In 2.925 2.92555 3.099 -1.104172 0.028949 -10.873437 -In 0.0 2.925 3.15997 -1.104172 0.028949 -10.873437 -In 2.925 5.85055 0.40897 -1.104172 0.028949 -10.873437 -P 1.4625 2.92528 4.59198 1.104172 -0.028949 10.873437 -P 4.3875 5.85082 1.84099 1.104172 -0.028949 10.873437 -P 1.4625 5.85027 1.90195 1.104172 -0.028949 10.873437 -P 4.3875 8.77582 5.00095 1.104172 -0.028949 10.873437 -8 -Lattice="5.85 5.8511 0.677831556 0.0 5.85 0.200380349 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.09027425 stress="598.6655 -0.37284 -140.96476 -0.37284 -54.21194 -3.17545 -140.96476 -3.17545 480.27716" pbc="T T T" -In 0.0 0.0 0.0 4.369402 0.015909 -11.156383 -In 2.925 2.92555 3.26392 4.369402 0.015909 -11.156383 -In 0.0 2.925 3.02519 4.369402 0.015909 -11.156383 -In 2.925 5.85055 0.43911 4.369402 0.015909 -11.156383 -P 1.4625 2.92528 4.60705 -4.369402 -0.015909 11.156383 -P 4.3875 5.85082 2.02097 -4.369402 -0.015909 11.156383 -P 1.4625 5.85027 1.78224 -4.369402 -0.015909 11.156383 -P 4.3875 8.77582 5.04616 -4.369402 -0.015909 11.156383 -8 -Lattice="5.85 5.8511 0.342401471 0.0 5.85 0.343346029 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79335343 stress="565.58056 0.14259 0.2798 0.14259 -51.85695 -4.6848 0.2798 -4.6848 478.50003" pbc="T T T" -In 0.0 0.0 0.0 -0.008605 0.023863 -10.845573 -In 2.925 2.92555 3.0962 -0.008605 0.023863 -10.845573 -In 0.0 2.925 3.09667 -0.008605 0.023863 -10.845573 -In 2.925 5.85055 0.34287 -0.008605 0.023863 -10.845573 -P 1.4625 2.92528 4.55894 0.008605 -0.023863 10.845573 -P 4.3875 5.85082 1.80514 0.008605 -0.023863 10.845573 -P 1.4625 5.85027 1.80561 0.008605 -0.023863 10.845573 -P 4.3875 8.77582 4.90181 0.008605 -0.023863 10.845573 -8 -Lattice="5.85 5.8511 0.323685981 0.0 5.85 0.53238571 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63120248 stress="570.2116 0.58395 61.74646 0.58395 -50.41847 -7.28422 61.74646 -7.28422 480.3069" pbc="T T T" -In 0.0 0.0 0.0 -1.893068 0.032469 -10.917283 -In 2.925 2.92555 3.08684 -1.893068 0.032469 -10.917283 -In 0.0 2.925 3.19119 -1.893068 0.032469 -10.917283 -In 2.925 5.85055 0.42804 -1.893068 0.032469 -10.917283 -P 1.4625 2.92528 4.60152 1.893068 -0.032469 10.917283 -P 4.3875 5.85082 1.83836 1.893068 -0.032469 10.917283 -P 1.4625 5.85027 1.94271 1.893068 -0.032469 10.917283 -P 4.3875 8.77582 5.02955 1.893068 -0.032469 10.917283 -8 -Lattice="5.85 5.8511 0.226728012 0.0 5.85 0.411361441 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6784368 stress="569.87639 0.49727 54.43322 0.49727 -51.54441 -5.61887 54.43322 -5.61887 479.2958" pbc="T T T" -In 0.0 0.0 0.0 -1.672971 0.026884 -10.895826 -In 2.925 2.92555 3.03836 -1.672971 0.026884 -10.895826 -In 0.0 2.925 3.13068 -1.672971 0.026884 -10.895826 -In 2.925 5.85055 0.31904 -1.672971 0.026884 -10.895826 -P 1.4625 2.92528 4.54702 1.672971 -0.026884 10.895826 -P 4.3875 5.85082 1.73539 1.672971 -0.026884 10.895826 -P 1.4625 5.85027 1.8277 1.672971 -0.026884 10.895826 -P 4.3875 8.77582 4.86607 1.672971 -0.026884 10.895826 -8 -Lattice="5.85 5.8511 0.631610037 0.0 5.85 0.632187383 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75114728 stress="563.22761 0.1419 0.16263 0.1419 -48.98871 -8.50894 0.16263 -8.50894 480.74634" pbc="T T T" -In 0.0 0.0 0.0 -0.005323 0.036121 -10.868108 -In 2.925 2.92555 3.24081 -0.005323 0.036121 -10.868108 -In 0.0 2.925 3.24109 -0.005323 0.036121 -10.868108 -In 2.925 5.85055 0.6319 -0.005323 0.036121 -10.868108 -P 1.4625 2.92528 4.70345 0.005323 -0.036121 10.868108 -P 4.3875 5.85082 2.09425 0.005323 -0.036121 10.868108 -P 1.4625 5.85027 2.09454 0.005323 -0.036121 10.868108 -P 4.3875 8.77582 5.33535 0.005323 -0.036121 10.868108 -8 -Lattice="5.85 5.8511 0.340907306 0.0 5.85 0.158411282 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70583195 stress="571.05854 -0.02887 -53.59076 -0.02887 -53.0205 -2.35866 -53.59076 -2.35866 477.99883" pbc="T T T" -In 0.0 0.0 0.0 1.652248 0.013336 -10.886466 -In 2.925 2.92555 3.09545 1.652248 0.013336 -10.886466 -In 0.0 2.925 3.00421 1.652248 0.013336 -10.886466 -In 2.925 5.85055 0.24966 1.652248 0.013336 -10.886466 -P 1.4625 2.92528 4.51233 -1.652248 -0.013336 10.886466 -P 4.3875 5.85082 1.75778 -1.652248 -0.013336 10.886466 -P 1.4625 5.85027 1.66654 -1.652248 -0.013336 10.886466 -P 4.3875 8.77582 4.76199 -1.652248 -0.013336 10.886466 -8 -Lattice="5.85 5.8511 0.211649435 0.0 5.85 0.07674177 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75681641 stress="569.05859 0.07708 -39.57317 0.07708 -53.06585 -1.15419 -39.57317 -1.15419 477.59799" pbc="T T T" -In 0.0 0.0 0.0 1.220285 0.006795 -10.864183 -In 2.925 2.92555 3.03082 1.220285 0.006795 -10.864183 -In 0.0 2.925 2.96337 1.220285 0.006795 -10.864183 -In 2.925 5.85055 0.1442 1.220285 0.006795 -10.864183 -P 1.4625 2.92528 4.4596 -1.220285 -0.006795 10.864183 -P 4.3875 5.85082 1.64042 -1.220285 -0.006795 10.864183 -P 1.4625 5.85027 1.57297 -1.220285 -0.006795 10.864183 -P 4.3875 8.77582 4.60379 -1.220285 -0.006795 10.864183 -8 -Lattice="5.85 5.8511 0.168433738 0.0 5.85 0.130292398 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80684013 stress="566.69 0.10769 -11.17842 0.10769 -52.84744 -1.91538 -11.17842 -1.91538 477.50206" pbc="T T T" -In 0.0 0.0 0.0 0.344664 0.010907 -10.841219 -In 2.925 2.92555 3.00922 0.344664 0.010907 -10.841219 -In 0.0 2.925 2.99015 0.344664 0.010907 -10.841219 -In 2.925 5.85055 0.14936 0.344664 0.010907 -10.841219 -P 1.4625 2.92528 4.46218 -0.344664 -0.010907 10.841219 -P 4.3875 5.85082 1.6214 -0.344664 -0.010907 10.841219 -P 1.4625 5.85027 1.60233 -0.344664 -0.010907 10.841219 -P 4.3875 8.77582 4.61154 -0.344664 -0.010907 10.841219 -8 -Lattice="5.85 5.8511 0.617039104 0.0 5.85 0.300581391 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.4840621 stress="580.00137 -0.35827 -93.26727 -0.35827 -52.82168 -4.42035 -93.26727 -4.42035 479.36203" pbc="T T T" -In 0.0 0.0 0.0 2.876168 0.022579 -10.982142 -In 2.925 2.92555 3.23352 2.876168 0.022579 -10.982142 -In 0.0 2.925 3.07529 2.876168 0.022579 -10.982142 -In 2.925 5.85055 0.45881 2.876168 0.022579 -10.982142 -P 1.4625 2.92528 4.61691 -2.876168 -0.022579 10.982142 -P 4.3875 5.85082 2.00042 -2.876168 -0.022579 10.982142 -P 1.4625 5.85027 1.8422 -2.876168 -0.022579 10.982142 -P 4.3875 8.77582 5.07572 -2.876168 -0.022579 10.982142 -8 -Lattice="5.85 5.8511 0.117034971 0.0 5.85 0.341454369 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.63592691 stress="572.67435 0.52783 66.09943 0.52783 -52.20937 -4.77526 66.09943 -4.77526 479.03811" pbc="T T T" -In 0.0 0.0 0.0 -2.034672 0.023829 -10.914844 -In 2.925 2.92555 2.98352 -2.034672 0.023829 -10.914844 -In 0.0 2.925 3.09573 -2.034672 0.023829 -10.914844 -In 2.925 5.85055 0.22924 -2.034672 0.023829 -10.914844 -P 1.4625 2.92528 4.50212 2.034672 -0.023829 10.914844 -P 4.3875 5.85082 1.63564 2.034672 -0.023829 10.914844 -P 1.4625 5.85027 1.74785 2.034672 -0.023829 10.914844 -P 4.3875 8.77582 4.73137 2.034672 -0.023829 10.914844 -8 -Lattice="5.85 5.8511 0.282601375 0.0 5.85 0.162412899 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76452336 stress="568.4302 0.02355 -35.26479 0.02355 -52.86777 -2.38714 -35.26479 -2.38714 477.772" pbc="T T T" -In 0.0 0.0 0.0 1.087077 0.013491 -10.860059 -In 2.925 2.92555 3.0663 1.087077 0.013491 -10.860059 -In 0.0 2.925 3.00621 1.087077 0.013491 -10.860059 -In 2.925 5.85055 0.22251 1.087077 0.013491 -10.860059 -P 1.4625 2.92528 4.49875 -1.087077 -0.013491 10.860059 -P 4.3875 5.85082 1.71505 -1.087077 -0.013491 10.860059 -P 1.4625 5.85027 1.65496 -1.087077 -0.013491 10.860059 -P 4.3875 8.77582 4.72126 -1.087077 -0.013491 10.860059 -8 -Lattice="5.85 5.8511 0.353912174 0.0 5.85 0.563257223 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62526181 stress="569.96784 0.5891 62.00417 0.5891 -50.07527 -7.73462 62.00417 -7.73462 480.57239" pbc="T T T" -In 0.0 0.0 0.0 -1.899264 0.034118 -10.920325 -In 2.925 2.92555 3.10196 -1.899264 0.034118 -10.920325 -In 0.0 2.925 3.20663 -1.899264 0.034118 -10.920325 -In 2.925 5.85055 0.45858 -1.899264 0.034118 -10.920325 -P 1.4625 2.92528 4.61679 1.899264 -0.034118 10.920325 -P 4.3875 5.85082 1.86875 1.899264 -0.034118 10.920325 -P 1.4625 5.85027 1.97342 1.899264 -0.034118 10.920325 -P 4.3875 8.77582 5.07538 1.899264 -0.034118 10.920325 -8 -Lattice="5.85 5.8511 0.623321391 0.0 5.85 0.493780964 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72123383 stress="566.78156 -0.1267 -38.27283 -0.1267 -50.66483 -6.65347 -38.27283 -6.65347 479.71053" pbc="T T T" -In 0.0 0.0 0.0 1.173157 0.030333 -10.877894 -In 2.925 2.92555 3.23666 1.173157 0.030333 -10.877894 -In 0.0 2.925 3.17189 1.173157 0.030333 -10.877894 -In 2.925 5.85055 0.55855 1.173157 0.030333 -10.877894 -P 1.4625 2.92528 4.66678 -1.173157 -0.030333 10.877894 -P 4.3875 5.85082 2.05344 -1.173157 -0.030333 10.877894 -P 1.4625 5.85027 1.98867 -1.173157 -0.030333 10.877894 -P 4.3875 8.77582 5.22533 -1.173157 -0.030333 10.877894 -8 -Lattice="5.85 5.8511 0.566719425 0.0 5.85 0.577259446 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76046279 stress="563.74028 0.16323 3.11253 0.16323 -49.66019 -7.7029 3.11253 -7.7029 480.23933" pbc="T T T" -In 0.0 0.0 0.0 -0.095514 0.033299 -10.862725 -In 2.925 2.92555 3.20836 -0.095514 0.033299 -10.862725 -In 0.0 2.925 3.21363 -0.095514 0.033299 -10.862725 -In 2.925 5.85055 0.57199 -0.095514 0.033299 -10.862725 -P 1.4625 2.92528 4.67349 0.095514 -0.033299 10.862725 -P 4.3875 5.85082 2.03185 0.095514 -0.033299 10.862725 -P 1.4625 5.85027 2.03712 0.095514 -0.033299 10.862725 -P 4.3875 8.77582 5.24548 0.095514 -0.033299 10.862725 -8 -Lattice="5.85 5.8511 0.324446124 0.0 5.85 0.16776224 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.732629 stress="569.81666 -0.01398 -45.99864 -0.01398 -52.92841 -2.47782 -45.99864 -2.47782 477.91536" pbc="T T T" -In 0.0 0.0 0.0 1.417965 0.013949 -10.874359 -In 2.925 2.92555 3.08722 1.417965 0.013949 -10.874359 -In 0.0 2.925 3.00888 1.417965 0.013949 -10.874359 -In 2.925 5.85055 0.2461 1.417965 0.013949 -10.874359 -P 1.4625 2.92528 4.51055 -1.417965 -0.013949 10.874359 -P 4.3875 5.85082 1.74778 -1.417965 -0.013949 10.874359 -P 1.4625 5.85027 1.66943 -1.417965 -0.013949 10.874359 -P 4.3875 8.77582 4.75666 -1.417965 -0.013949 10.874359 -8 -Lattice="5.85 5.8511 0.417176421 0.0 5.85 0.04333863 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.37603134 stress="586.1482 0.05504 -110.10246 0.05504 -53.98528 -0.69354 -110.10246 -0.69354 479.11405" pbc="T T T" -In 0.0 0.0 0.0 3.404135 0.004199 -11.034643 -In 2.925 2.92555 3.13359 3.404135 0.004199 -11.034643 -In 0.0 2.925 2.94667 3.404135 0.004199 -11.034643 -In 2.925 5.85055 0.23026 3.404135 0.004199 -11.034643 -P 1.4625 2.92528 4.50263 -3.404135 -0.004199 11.034643 -P 4.3875 5.85082 1.78622 -3.404135 -0.004199 11.034643 -P 1.4625 5.85027 1.5993 -3.404135 -0.004199 11.034643 -P 4.3875 8.77582 4.73289 -3.404135 -0.004199 11.034643 -8 -Lattice="5.85 5.8511 0.200467697 0.0 5.85 0.087103437 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7731619 stress="568.31627 0.07929 -33.24528 0.07929 -53.00953 -1.30319 -33.24528 -1.30319 477.5483" pbc="T T T" -In 0.0 0.0 0.0 1.025179 0.007577 -10.856774 -In 2.925 2.92555 3.02523 1.025179 0.007577 -10.856774 -In 0.0 2.925 2.96855 1.025179 0.007577 -10.856774 -In 2.925 5.85055 0.14379 1.025179 0.007577 -10.856774 -P 1.4625 2.92528 4.45939 -1.025179 -0.007577 10.856774 -P 4.3875 5.85082 1.63463 -1.025179 -0.007577 10.856774 -P 1.4625 5.85027 1.57794 -1.025179 -0.007577 10.856774 -P 4.3875 8.77582 4.60318 -1.025179 -0.007577 10.856774 -8 -Lattice="5.85 5.8511 0.383699744 0.0 5.85 0.64542438 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53216409 stress="572.64513 0.71212 77.80695 0.71212 -49.2043 -9.1584 77.80695 -9.1584 481.59876" pbc="T T T" -In 0.0 0.0 0.0 -2.378591 0.040319 -10.961317 -In 2.925 2.92555 3.11685 -2.378591 0.040319 -10.961317 -In 0.0 2.925 3.24771 -2.378591 0.040319 -10.961317 -In 2.925 5.85055 0.51456 -2.378591 0.040319 -10.961317 -P 1.4625 2.92528 4.64478 2.378591 -0.040319 10.961317 -P 4.3875 5.85082 1.91163 2.378591 -0.040319 10.961317 -P 1.4625 5.85027 2.04249 2.378591 -0.040319 10.961317 -P 4.3875 8.77582 5.15934 2.378591 -0.040319 10.961317 -8 -Lattice="5.85 5.8511 0.379548123 0.0 5.85 0.230694199 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73539263 stress="569.28869 -0.05255 -43.72631 -0.05255 -52.67279 -3.32989 -43.72631 -3.32989 478.13841" pbc="T T T" -In 0.0 0.0 0.0 1.347071 0.018229 -10.872328 -In 2.925 2.92555 3.11477 1.347071 0.018229 -10.872328 -In 0.0 2.925 3.04035 1.347071 0.018229 -10.872328 -In 2.925 5.85055 0.30512 1.347071 0.018229 -10.872328 -P 1.4625 2.92528 4.54006 -1.347071 -0.018229 10.872328 -P 4.3875 5.85082 1.80483 -1.347071 -0.018229 10.872328 -P 1.4625 5.85027 1.73041 -1.347071 -0.018229 10.872328 -P 4.3875 8.77582 4.84518 -1.347071 -0.018229 10.872328 -8 -Lattice="5.85 5.8511 0.526606897 0.0 5.85 0.347752287 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69280383 stress="570.03999 -0.17399 -52.66037 -0.17399 -52.03703 -4.85739 -52.66037 -4.85739 478.86945" pbc="T T T" -In 0.0 0.0 0.0 1.619942 0.02465 -10.889825 -In 2.925 2.92555 3.1883 1.619942 0.02465 -10.889825 -In 0.0 2.925 3.09888 1.619942 0.02465 -10.889825 -In 2.925 5.85055 0.43718 1.619942 0.02465 -10.889825 -P 1.4625 2.92528 4.60609 -1.619942 -0.02465 10.889825 -P 4.3875 5.85082 1.94439 -1.619942 -0.02465 10.889825 -P 1.4625 5.85027 1.85497 -1.619942 -0.02465 10.889825 -P 4.3875 8.77582 5.04327 -1.619942 -0.02465 10.889825 -8 -Lattice="5.85 5.8511 0.098913497 0.0 5.85 0.174342725 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79104996 stress="567.18171 0.21671 22.13892 0.21671 -52.76965 -2.53286 22.13892 -2.53286 477.70087" pbc="T T T" -In 0.0 0.0 0.0 -0.681955 0.01406 -10.847986 -In 2.925 2.92555 2.97446 -0.681955 0.01406 -10.847986 -In 0.0 2.925 3.01217 -0.681955 0.01406 -10.847986 -In 2.925 5.85055 0.13663 -0.681955 0.01406 -10.847986 -P 1.4625 2.92528 4.45581 0.681955 -0.01406 10.847986 -P 4.3875 5.85082 1.58027 0.681955 -0.01406 10.847986 -P 1.4625 5.85027 1.61799 0.681955 -0.01406 10.847986 -P 4.3875 8.77582 4.59244 0.681955 -0.01406 10.847986 -8 -Lattice="5.85 5.8511 0.189713403 0.0 5.85 0.651452216 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.07161118 stress="592.91336 1.28913 137.47307 1.28913 -49.88366 -10.11929 137.47307 -10.11929 483.16937" pbc="T T T" -In 0.0 0.0 0.0 -4.228231 0.046877 -11.154803 -In 2.925 2.92555 3.01986 -4.228231 0.046877 -11.154803 -In 0.0 2.925 3.25073 -4.228231 0.046877 -11.154803 -In 2.925 5.85055 0.42058 -4.228231 0.046877 -11.154803 -P 1.4625 2.92528 4.59779 4.228231 -0.046877 11.154803 -P 4.3875 5.85082 1.76765 4.228231 -0.046877 11.154803 -P 1.4625 5.85027 1.99852 4.228231 -0.046877 11.154803 -P 4.3875 8.77582 5.01837 4.228231 -0.046877 11.154803 -8 -Lattice="5.85 5.8511 0.512936458 0.0 5.85 0.151882077 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.40144347 stress="584.7648 -0.16162 -106.35219 -0.16162 -53.73213 -2.36867 -106.35219 -2.36867 479.16382" pbc="T T T" -In 0.0 0.0 0.0 3.286151 0.012895 -11.021888 -In 2.925 2.92555 3.18147 3.286151 0.012895 -11.021888 -In 0.0 2.925 3.00094 3.286151 0.012895 -11.021888 -In 2.925 5.85055 0.33241 3.286151 0.012895 -11.021888 -P 1.4625 2.92528 4.5537 -3.286151 -0.012895 11.021888 -P 4.3875 5.85082 1.88517 -3.286151 -0.012895 11.021888 -P 1.4625 5.85027 1.70465 -3.286151 -0.012895 11.021888 -P 4.3875 8.77582 4.88611 -3.286151 -0.012895 11.021888 -8 -Lattice="5.85 5.8511 0.025688854 0.0 5.85 0.407928248 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.32645301 stress="585.87886 0.89471 112.93546 0.89471 -52.27012 -5.90371 112.93546 -5.90371 480.44614" pbc="T T T" -In 0.0 0.0 0.0 -3.483741 0.027176 -11.048385 -In 2.925 2.92555 2.93784 -3.483741 0.027176 -11.048385 -In 0.0 2.925 3.12896 -3.483741 0.027176 -11.048385 -In 2.925 5.85055 0.21681 -3.483741 0.027176 -11.048385 -P 1.4625 2.92528 4.4959 3.483741 -0.027176 11.048385 -P 4.3875 5.85082 1.58375 3.483741 -0.027176 11.048385 -P 1.4625 5.85027 1.77487 3.483741 -0.027176 11.048385 -P 4.3875 8.77582 4.71271 3.483741 -0.027176 11.048385 -8 -Lattice="5.85 5.8511 0.449868114 0.0 5.85 0.523124849 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75267663 stress="564.94463 0.29216 21.6461 0.29216 -50.29042 -6.97273 21.6461 -6.97273 479.83193" pbc="T T T" -In 0.0 0.0 0.0 -0.66328 0.030979 -10.864852 -In 2.925 2.92555 3.14993 -0.66328 0.030979 -10.864852 -In 0.0 2.925 3.18656 -0.66328 0.030979 -10.864852 -In 2.925 5.85055 0.4865 -0.66328 0.030979 -10.864852 -P 1.4625 2.92528 4.63075 0.66328 -0.030979 10.864852 -P 4.3875 5.85082 1.93068 0.66328 -0.030979 10.864852 -P 1.4625 5.85027 1.96731 0.66328 -0.030979 10.864852 -P 4.3875 8.77582 5.11724 0.66328 -0.030979 10.864852 -8 -Lattice="5.85 5.8511 0.428946126 0.0 5.85 0.273110558 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.72489852 stress="569.39198 -0.08958 -45.809 -0.08958 -52.47589 -3.88801 -45.809 -3.88801 478.36473" pbc="T T T" -In 0.0 0.0 0.0 1.410549 0.020774 -10.876469 -In 2.925 2.92555 3.13947 1.410549 0.020774 -10.876469 -In 0.0 2.925 3.06156 1.410549 0.020774 -10.876469 -In 2.925 5.85055 0.35103 1.410549 0.020774 -10.876469 -P 1.4625 2.92528 4.56301 -1.410549 -0.020774 10.876469 -P 4.3875 5.85082 1.85249 -1.410549 -0.020774 10.876469 -P 1.4625 5.85027 1.77457 -1.410549 -0.020774 10.876469 -P 4.3875 8.77582 4.91404 -1.410549 -0.020774 10.876469 -8 -Lattice="5.85 5.8511 0.248819328 0.0 5.85 0.351451113 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75950863 stress="566.99607 0.32157 30.19854 0.32157 -51.8723 -4.80211 30.19854 -4.80211 478.66306" pbc="T T T" -In 0.0 0.0 0.0 -0.928604 0.024233 -10.860456 -In 2.925 2.92555 3.04941 -0.928604 0.024233 -10.860456 -In 0.0 2.925 3.10073 -0.928604 0.024233 -10.860456 -In 2.925 5.85055 0.30014 -0.928604 0.024233 -10.860456 -P 1.4625 2.92528 4.53757 0.928604 -0.024233 10.860456 -P 4.3875 5.85082 1.73698 0.928604 -0.024233 10.860456 -P 1.4625 5.85027 1.78829 0.928604 -0.024233 10.860456 -P 4.3875 8.77582 4.8377 0.928604 -0.024233 10.860456 -8 -Lattice="5.85 5.8511 0.277796918 0.0 5.85 0.576640722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.47940182 stress="576.23058 0.80808 88.62234 0.80808 -50.18522 -8.17985 88.62234 -8.17985 481.17762" pbc="T T T" -In 0.0 0.0 0.0 -2.717781 0.036443 -10.98276 -In 2.925 2.92555 3.0639 -2.717781 0.036443 -10.98276 -In 0.0 2.925 3.21332 -2.717781 0.036443 -10.98276 -In 2.925 5.85055 0.42722 -2.717781 0.036443 -10.98276 -P 1.4625 2.92528 4.60111 2.717781 -0.036443 10.98276 -P 4.3875 5.85082 1.81501 2.717781 -0.036443 10.98276 -P 1.4625 5.85027 1.96443 2.717781 -0.036443 10.98276 -P 4.3875 8.77582 5.02833 2.717781 -0.036443 10.98276 -8 -Lattice="5.85 5.8511 0.584376635 0.0 5.85 0.082958722 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02259285 stress="602.09729 -0.08248 -148.04404 -0.08248 -54.69291 -1.36415 -148.04404 -1.36415 480.32001" pbc="T T T" -In 0.0 0.0 0.0 4.594534 0.007319 -11.188611 -In 2.925 2.92555 3.21719 4.594534 0.007319 -11.188611 -In 0.0 2.925 2.96648 4.594534 0.007319 -11.188611 -In 2.925 5.85055 0.33367 4.594534 0.007319 -11.188611 -P 1.4625 2.92528 4.55433 -4.594534 -0.007319 11.188611 -P 4.3875 5.85082 1.92152 -4.594534 -0.007319 11.188611 -P 1.4625 5.85027 1.67081 -4.594534 -0.007319 11.188611 -P 4.3875 8.77582 4.888 -4.594534 -0.007319 11.188611 -8 -Lattice="5.85 5.8511 0.3086932 0.0 5.85 0.47599269 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871226 stress="568.5013 0.48286 49.39618 0.48286 -50.90662 -6.43727 49.39618 -6.43727 479.69082" pbc="T T T" -In 0.0 0.0 0.0 -1.515901 0.029462 -10.891728 -In 2.925 2.92555 3.07935 -1.515901 0.029462 -10.891728 -In 0.0 2.925 3.163 -1.515901 0.029462 -10.891728 -In 2.925 5.85055 0.39234 -1.515901 0.029462 -10.891728 -P 1.4625 2.92528 4.58367 1.515901 -0.029462 10.891728 -P 4.3875 5.85082 1.81302 1.515901 -0.029462 10.891728 -P 1.4625 5.85027 1.89667 1.515901 -0.029462 10.891728 -P 4.3875 8.77582 4.97601 1.515901 -0.029462 10.891728 -8 -Lattice="5.85 5.8511 0.407453054 0.0 5.85 0.196981082 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.6687865 stress="572.50812 -0.09515 -61.85345 -0.09515 -52.97013 -2.91587 -61.85345 -2.91587 478.27283" pbc="T T T" -In 0.0 0.0 0.0 1.906774 0.016137 -10.902498 -In 2.925 2.92555 3.12873 1.906774 0.016137 -10.902498 -In 0.0 2.925 3.02349 1.906774 0.016137 -10.902498 -In 2.925 5.85055 0.30222 1.906774 0.016137 -10.902498 -P 1.4625 2.92528 4.53861 -1.906774 -0.016137 10.902498 -P 4.3875 5.85082 1.81734 -1.906774 -0.016137 10.902498 -P 1.4625 5.85027 1.7121 -1.906774 -0.016137 10.902498 -P 4.3875 8.77582 4.84083 -1.906774 -0.016137 10.902498 -8 -Lattice="5.85 5.8511 0.503698394 0.0 5.85 0.407260459 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.75659384 stress="566.42882 -0.0439 -28.41536 -0.0439 -51.4194 -5.51429 -28.41536 -5.51429 479.00903" pbc="T T T" -In 0.0 0.0 0.0 0.872673 0.02676 -10.861727 -In 2.925 2.92555 3.17685 0.872673 0.02676 -10.861727 -In 0.0 2.925 3.12863 0.872673 0.02676 -10.861727 -In 2.925 5.85055 0.45548 0.872673 0.02676 -10.861727 -P 1.4625 2.92528 4.61524 -0.872673 -0.02676 10.861727 -P 4.3875 5.85082 1.94209 -0.872673 -0.02676 10.861727 -P 1.4625 5.85027 1.89387 -0.872673 -0.02676 10.861727 -P 4.3875 8.77582 5.07072 -0.872673 -0.02676 10.861727 -8 -Lattice="5.85 5.8511 0.375935913 0.0 5.85 0.115511045 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59995825 stress="575.95784 -0.03273 -76.55253 -0.03273 -53.37413 -1.76838 -76.55253 -1.76838 478.33419" pbc="T T T" -In 0.0 0.0 0.0 2.362106 0.010121 -10.934407 -In 2.925 2.92555 3.11297 2.362106 0.010121 -10.934407 -In 0.0 2.925 2.98276 2.362106 0.010121 -10.934407 -In 2.925 5.85055 0.24572 2.362106 0.010121 -10.934407 -P 1.4625 2.92528 4.51036 -2.362106 -0.010121 10.934407 -P 4.3875 5.85082 1.77333 -2.362106 -0.010121 10.934407 -P 1.4625 5.85027 1.64312 -2.362106 -0.010121 10.934407 -P 4.3875 8.77582 4.75609 -2.362106 -0.010121 10.934407 -8 -Lattice="5.85 5.8511 0.41109878 0.0 5.85 0.479824408 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76113973 stress="565.21327 0.28211 20.27767 0.28211 -50.72798 -6.39394 20.27767 -6.39394 479.48082" pbc="T T T" -In 0.0 0.0 0.0 -0.622097 0.029163 -10.86043 -In 2.925 2.92555 3.13055 -0.622097 0.029163 -10.86043 -In 0.0 2.925 3.16491 -0.622097 0.029163 -10.86043 -In 2.925 5.85055 0.44546 -0.622097 0.029163 -10.86043 -P 1.4625 2.92528 4.61023 0.622097 -0.029163 10.86043 -P 4.3875 5.85082 1.89078 0.622097 -0.029163 10.86043 -P 1.4625 5.85027 1.92514 0.622097 -0.029163 10.86043 -P 4.3875 8.77582 5.05569 0.622097 -0.029163 10.86043 -8 -Lattice="5.85 5.8511 0.080175246 0.0 5.85 0.016744786 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80217784 stress="567.12982 0.13211 -18.5908 0.13211 -52.99602 -0.25168 -18.5908 -0.25168 477.34442" pbc="T T T" -In 0.0 0.0 0.0 0.573369 0.001528 -10.843977 -In 2.925 2.92555 2.96509 0.573369 0.001528 -10.843977 -In 0.0 2.925 2.93337 0.573369 0.001528 -10.843977 -In 2.925 5.85055 0.04846 0.573369 0.001528 -10.843977 -P 1.4625 2.92528 4.41173 -0.573369 -0.001528 10.843977 -P 4.3875 5.85082 1.52682 -0.573369 -0.001528 10.843977 -P 1.4625 5.85027 1.4951 -0.573369 -0.001528 10.843977 -P 4.3875 8.77582 4.46019 -0.573369 -0.001528 10.843977 -8 -Lattice="5.85 5.8511 0.051194925 0.0 5.85 0.478231156 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.20186302 stress="590.43992 1.0855 126.42528 1.0855 -51.80962 -7.0469 126.42528 -7.0469 481.29825" pbc="T T T" -In 0.0 0.0 0.0 -3.900599 0.031651 -11.100817 -In 2.925 2.92555 2.9506 -3.900599 0.031651 -11.100817 -In 0.0 2.925 3.16412 -3.900599 0.031651 -11.100817 -In 2.925 5.85055 0.26471 -3.900599 0.031651 -11.100817 -P 1.4625 2.92528 4.51986 3.900599 -0.031651 11.100817 -P 4.3875 5.85082 1.62045 3.900599 -0.031651 11.100817 -P 1.4625 5.85027 1.83397 3.900599 -0.031651 11.100817 -P 4.3875 8.77582 4.78457 3.900599 -0.031651 11.100817 -8 -Lattice="5.85 5.8511 0.14020464 0.0 5.85 0.418686468 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.54092515 stress="575.99035 0.68826 82.19506 0.68826 -51.74951 -5.85133 82.19506 -5.85133 479.8163" pbc="T T T" -In 0.0 0.0 0.0 -2.529084 0.027465 -10.955584 -In 2.925 2.92555 2.9951 -2.529084 0.027465 -10.955584 -In 0.0 2.925 3.13434 -2.529084 0.027465 -10.955584 -In 2.925 5.85055 0.27945 -2.529084 0.027465 -10.955584 -P 1.4625 2.92528 4.52722 2.529084 -0.027465 10.955584 -P 4.3875 5.85082 1.67233 2.529084 -0.027465 10.955584 -P 1.4625 5.85027 1.81157 2.529084 -0.027465 10.955584 -P 4.3875 8.77582 4.80667 2.529084 -0.027465 10.955584 -8 -Lattice="5.85 5.8511 0.316838361 0.0 5.85 0.160675092 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.73358612 stress="569.8138 -0.00759 -45.84274 -0.00759 -52.94524 -2.3786 -45.84274 -2.3786 477.89265" pbc="T T T" -In 0.0 0.0 0.0 1.413228 0.013426 -10.873992 -In 2.925 2.92555 3.08342 1.413228 0.013426 -10.873992 -In 0.0 2.925 3.00534 1.413228 0.013426 -10.873992 -In 2.925 5.85055 0.23876 1.413228 0.013426 -10.873992 -P 1.4625 2.92528 4.50688 -1.413228 -0.013426 10.873992 -P 4.3875 5.85082 1.7403 -1.413228 -0.013426 10.873992 -P 1.4625 5.85027 1.66222 -1.413228 -0.013426 10.873992 -P 4.3875 8.77582 4.74564 -1.413228 -0.013426 10.873992 -8 -Lattice="5.85 5.8511 0.65765501 0.0 5.85 0.578589838 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74091997 stress="564.57662 -0.02254 -23.43012 -0.02254 -49.68238 -7.76118 -23.43012 -7.76118 480.31448" pbc="T T T" -In 0.0 0.0 0.0 0.715952 0.033771 -10.87114 -In 2.925 2.92555 3.25383 0.715952 0.033771 -10.87114 -In 0.0 2.925 3.21429 0.715952 0.033771 -10.87114 -In 2.925 5.85055 0.61812 0.715952 0.033771 -10.87114 -P 1.4625 2.92528 4.69656 -0.715952 -0.033771 10.87114 -P 4.3875 5.85082 2.10039 -0.715952 -0.033771 10.87114 -P 1.4625 5.85027 2.06086 -0.715952 -0.033771 10.87114 -P 4.3875 8.77582 5.31468 -0.715952 -0.033771 10.87114 -8 -Lattice="5.85 5.8511 0.587277708 0.0 5.85 0.698447528 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.69908999 stress="564.33285 0.36291 33.10226 0.36291 -48.15869 -9.62704 33.10226 -9.62704 481.51924" pbc="T T T" -In 0.0 0.0 0.0 -1.00784 0.040712 -10.891676 -In 2.925 2.92555 3.21864 -1.00784 0.040712 -10.891676 -In 0.0 2.925 3.27422 -1.00784 0.040712 -10.891676 -In 2.925 5.85055 0.64286 -1.00784 0.040712 -10.891676 -P 1.4625 2.92528 4.70893 1.00784 -0.040712 10.891676 -P 4.3875 5.85082 2.07757 1.00784 -0.040712 10.891676 -P 1.4625 5.85027 2.13316 1.00784 -0.040712 10.891676 -P 4.3875 8.77582 5.35179 1.00784 -0.040712 10.891676 -8 -Lattice="5.85 5.8511 0.562929455 0.0 5.85 0.38432739 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.68871417 stress="569.77311 -0.19483 -52.62834 -0.19483 -51.75288 -5.31711 -52.62834 -5.31711 479.09297" pbc="T T T" -In 0.0 0.0 0.0 1.617855 0.026265 -10.891421 -In 2.925 2.92555 3.20646 1.617855 0.026265 -10.891421 -In 0.0 2.925 3.11716 1.617855 0.026265 -10.891421 -In 2.925 5.85055 0.47363 1.617855 0.026265 -10.891421 -P 1.4625 2.92528 4.62431 -1.617855 -0.026265 10.891421 -P 4.3875 5.85082 1.98078 -1.617855 -0.026265 10.891421 -P 1.4625 5.85027 1.89148 -1.617855 -0.026265 10.891421 -P 4.3875 8.77582 5.09794 -1.617855 -0.026265 10.891421 -8 -Lattice="5.85 5.8511 0.404152599 0.0 5.85 0.340715611 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7810821 stress="566.16209 0.03113 -18.65669 0.03113 -51.90154 -4.6732 -18.65669 -4.6732 478.52809" pbc="T T T" -In 0.0 0.0 0.0 0.573729 0.02389 -10.850968 -In 2.925 2.92555 3.12708 0.573729 0.02389 -10.850968 -In 0.0 2.925 3.09536 0.573729 0.02389 -10.850968 -In 2.925 5.85055 0.37243 0.573729 0.02389 -10.850968 -P 1.4625 2.92528 4.57372 -0.573729 -0.02389 10.850968 -P 4.3875 5.85082 1.85079 -0.573729 -0.02389 10.850968 -P 1.4625 5.85027 1.81907 -0.573729 -0.02389 10.850968 -P 4.3875 8.77582 4.94615 -0.573729 -0.02389 10.850968 -8 -Lattice="5.85 5.8511 0.080466137 0.0 5.85 0.643512548 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.74322493 stress="607.79094 1.63864 167.70632 1.63864 -50.5079 -10.50842 167.70632 -10.50842 484.091" pbc="T T T" -In 0.0 0.0 0.0 -5.184602 0.049673 -11.291644 -In 2.925 2.92555 2.96523 -5.184602 0.049673 -11.291644 -In 0.0 2.925 3.24676 -5.184602 0.049673 -11.291644 -In 2.925 5.85055 0.36199 -5.184602 0.049673 -11.291644 -P 1.4625 2.92528 4.56849 5.184602 -0.049673 11.291644 -P 4.3875 5.85082 1.68373 5.184602 -0.049673 11.291644 -P 1.4625 5.85027 1.96525 5.184602 -0.049673 11.291644 -P 4.3875 8.77582 4.93048 5.184602 -0.049673 11.291644 -8 -Lattice="5.85 5.8511 0.485252691 0.0 5.85 0.080289752 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.29871267 stress="589.5882 -0.03616 -119.35227 -0.03616 -54.11647 -1.28687 -119.35227 -1.28687 479.4192" pbc="T T T" -In 0.0 0.0 0.0 3.69253 0.007264 -11.068271 -In 2.925 2.92555 3.16763 3.69253 0.007264 -11.068271 -In 0.0 2.925 2.96514 3.69253 0.007264 -11.068271 -In 2.925 5.85055 0.28277 3.69253 0.007264 -11.068271 -P 1.4625 2.92528 4.52889 -3.69253 -0.007264 11.068271 -P 4.3875 5.85082 1.84651 -3.69253 -0.007264 11.068271 -P 1.4625 5.85027 1.64403 -3.69253 -0.007264 11.068271 -P 4.3875 8.77582 4.81166 -3.69253 -0.007264 11.068271 -8 -Lattice="5.85 5.8511 0.087148714 0.0 5.85 0.528847523 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.15325866 stress="591.72278 1.17462 130.95729 1.17462 -51.33057 -7.90182 130.95729 -7.90182 481.84508" pbc="T T T" -In 0.0 0.0 0.0 -4.038208 0.035663 -11.121111 -In 2.925 2.92555 2.96857 -4.038208 0.035663 -11.121111 -In 0.0 2.925 3.18942 -4.038208 0.035663 -11.121111 -In 2.925 5.85055 0.308 -4.038208 0.035663 -11.121111 -P 1.4625 2.92528 4.5415 4.038208 -0.035663 11.121111 -P 4.3875 5.85082 1.66007 4.038208 -0.035663 11.121111 -P 1.4625 5.85027 1.88092 4.038208 -0.035663 11.121111 -P 4.3875 8.77582 4.8495 4.038208 -0.035663 11.121111 -8 -Lattice="5.85 5.8511 0.320752064 0.0 5.85 0.548180883 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.60290278 stress="571.21843 0.62953 67.33458 0.62953 -50.2916 -7.55334 67.33458 -7.55334 480.52924" pbc="T T T" -In 0.0 0.0 0.0 -2.063995 0.033539 -10.929652 -In 2.925 2.92555 3.08538 -2.063995 0.033539 -10.929652 -In 0.0 2.925 3.19909 -2.063995 0.033539 -10.929652 -In 2.925 5.85055 0.43447 -2.063995 0.033539 -10.929652 -P 1.4625 2.92528 4.60473 2.063995 -0.033539 10.929652 -P 4.3875 5.85082 1.84011 2.063995 -0.033539 10.929652 -P 1.4625 5.85027 1.95382 2.063995 -0.033539 10.929652 -P 4.3875 8.77582 5.0392 2.063995 -0.033539 10.929652 -8 -Lattice="5.85 5.8511 0.452884712 0.0 5.85 0.238954295 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.66078818 stress="572.57101 -0.14199 -62.90391 -0.14199 -52.80007 -3.48952 -62.90391 -3.48952 478.46183" pbc="T T T" -In 0.0 0.0 0.0 1.938413 0.01889 -10.9054 -In 2.925 2.92555 3.15144 1.938413 0.01889 -10.9054 -In 0.0 2.925 3.04448 1.938413 0.01889 -10.9054 -In 2.925 5.85055 0.34592 1.938413 0.01889 -10.9054 -P 1.4625 2.92528 4.56046 -1.938413 -0.01889 10.9054 -P 4.3875 5.85082 1.8619 -1.938413 -0.01889 10.9054 -P 1.4625 5.85027 1.75494 -1.938413 -0.01889 10.9054 -P 4.3875 8.77582 4.90638 -1.938413 -0.01889 10.9054 -8 -Lattice="5.85 5.8511 0.697259172 0.0 5.85 0.561306265 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7053415 stress="566.43122 -0.14496 -40.26547 -0.14496 -49.95317 -7.58591 -40.26547 -7.58591 480.28593" pbc="T T T" -In 0.0 0.0 0.0 1.231734 0.033482 -10.886025 -In 2.925 2.92555 3.27363 1.231734 0.033482 -10.886025 -In 0.0 2.925 3.20565 1.231734 0.033482 -10.886025 -In 2.925 5.85055 0.62928 1.231734 0.033482 -10.886025 -P 1.4625 2.92528 4.70214 -1.231734 -0.033482 10.886025 -P 4.3875 5.85082 2.12577 -1.231734 -0.033482 10.886025 -P 1.4625 5.85027 2.05779 -1.231734 -0.033482 10.886025 -P 4.3875 8.77582 5.33142 -1.231734 -0.033482 10.886025 -8 -Lattice="5.85 5.8511 0.672746573 0.0 5.85 0.64858814 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.74623602 stress="563.15731 0.09151 -7.18455 0.09151 -48.77847 -8.76258 -7.18455 -8.76258 480.90922" pbc="T T T" -In 0.0 0.0 0.0 0.218714 0.037105 -10.870602 -In 2.925 2.92555 3.26137 0.218714 0.037105 -10.870602 -In 0.0 2.925 3.24929 0.218714 0.037105 -10.870602 -In 2.925 5.85055 0.66067 0.218714 0.037105 -10.870602 -P 1.4625 2.92528 4.71783 -0.218714 -0.037105 10.870602 -P 4.3875 5.85082 2.12921 -0.218714 -0.037105 10.870602 -P 1.4625 5.85027 2.11713 -0.218714 -0.037105 10.870602 -P 4.3875 8.77582 5.3785 -0.218714 -0.037105 10.870602 -8 -Lattice="5.85 5.8511 0.560065615 0.0 5.85 0.100282823 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.14838807 stress="596.35579 -0.10872 -135.65525 -0.10872 -54.40315 -1.62363 -135.65525 -1.62363 479.94085" pbc="T T T" -In 0.0 0.0 0.0 4.203598 0.008765 -11.13367 -In 2.925 2.92555 3.20503 4.203598 0.008765 -11.13367 -In 0.0 2.925 2.97514 4.203598 0.008765 -11.13367 -In 2.925 5.85055 0.33017 4.203598 0.008765 -11.13367 -P 1.4625 2.92528 4.55259 -4.203598 -0.008765 11.13367 -P 4.3875 5.85082 1.90762 -4.203598 -0.008765 11.13367 -P 1.4625 5.85027 1.67773 -4.203598 -0.008765 11.13367 -P 4.3875 8.77582 4.88276 -4.203598 -0.008765 11.13367 -8 -Lattice="5.85 5.8511 0.172247152 0.0 5.85 0.400243375 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.62371537 stress="572.49752 0.57643 67.23014 0.57643 -51.75159 -5.53106 67.23014 -5.53106 479.42076" pbc="T T T" -In 0.0 0.0 0.0 -2.067674 0.026488 -10.919724 -In 2.925 2.92555 3.01112 -2.067674 0.026488 -10.919724 -In 0.0 2.925 3.12512 -2.067674 0.026488 -10.919724 -In 2.925 5.85055 0.28625 -2.067674 0.026488 -10.919724 -P 1.4625 2.92528 4.53062 2.067674 -0.026488 10.919724 -P 4.3875 5.85082 1.69175 2.067674 -0.026488 10.919724 -P 1.4625 5.85027 1.80574 2.067674 -0.026488 10.919724 -P 4.3875 8.77582 4.81687 2.067674 -0.026488 10.919724 -8 -Lattice="5.85 5.8511 0.265191747 0.0 5.85 0.056715205 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.67834085 stress="572.58488 0.0711 -61.21456 0.0711 -53.27597 -0.86662 -61.21456 -0.86662 477.91422" pbc="T T T" -In 0.0 0.0 0.0 1.88835 0.005151 -10.899804 -In 2.925 2.92555 3.0576 1.88835 0.005151 -10.899804 -In 0.0 2.925 2.95336 1.88835 0.005151 -10.899804 -In 2.925 5.85055 0.16095 1.88835 0.005151 -10.899804 -P 1.4625 2.92528 4.46798 -1.88835 -0.005151 10.899804 -P 4.3875 5.85082 1.67557 -1.88835 -0.005151 10.899804 -P 1.4625 5.85027 1.57133 -1.88835 -0.005151 10.899804 -P 4.3875 8.77582 4.62893 -1.88835 -0.005151 10.899804 -8 -Lattice="5.85 5.8511 0.453611915 0.0 5.85 0.194013495 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.59660671 stress="575.76745 -0.14207 -76.34975 -0.14207 -53.14647 -2.91015 -76.34975 -2.91015 478.54726" pbc="T T T" -In 0.0 0.0 0.0 2.354756 0.01598 -10.934702 -In 2.925 2.92555 3.15181 2.354756 0.01598 -10.934702 -In 0.0 2.925 3.02201 2.354756 0.01598 -10.934702 -In 2.925 5.85055 0.32381 2.354756 0.01598 -10.934702 -P 1.4625 2.92528 4.54941 -2.354756 -0.01598 10.934702 -P 4.3875 5.85082 1.85121 -2.354756 -0.01598 10.934702 -P 1.4625 5.85027 1.72141 -2.354756 -0.01598 10.934702 -P 4.3875 8.77582 4.87322 -2.354756 -0.01598 10.934702 -8 -Lattice="5.85 5.8511 0.099554967 0.0 5.85 0.214615534 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76451397 stress="568.10502 0.27975 33.79208 0.27975 -52.67837 -3.08466 33.79208 -3.08466 477.96173" pbc="T T T" -In 0.0 0.0 0.0 -1.040799 0.0168 -10.859461 -In 2.925 2.92555 2.97478 -1.040799 0.0168 -10.859461 -In 0.0 2.925 3.03231 -1.040799 0.0168 -10.859461 -In 2.925 5.85055 0.15709 -1.040799 0.0168 -10.859461 -P 1.4625 2.92528 4.46604 1.040799 -0.0168 10.859461 -P 4.3875 5.85082 1.59082 1.040799 -0.0168 10.859461 -P 1.4625 5.85027 1.64835 1.040799 -0.0168 10.859461 -P 4.3875 8.77582 4.62313 1.040799 -0.0168 10.859461 -8 -Lattice="5.85 5.8511 0.271438452 0.0 5.85 0.677922768 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.21818192 stress="585.87976 1.10794 121.10914 1.10794 -49.27189 -10.31347 121.10914 -10.31347 482.93243" pbc="T T T" -In 0.0 0.0 0.0 -3.713428 0.047266 -11.093394 -In 2.925 2.92555 3.06072 -3.713428 0.047266 -11.093394 -In 0.0 2.925 3.26396 -3.713428 0.047266 -11.093394 -In 2.925 5.85055 0.47468 -3.713428 0.047266 -11.093394 -P 1.4625 2.92528 4.62484 3.713428 -0.047266 11.093394 -P 4.3875 5.85082 1.83556 3.713428 -0.047266 11.093394 -P 1.4625 5.85027 2.0388 3.713428 -0.047266 11.093394 -P 4.3875 8.77582 5.09952 3.713428 -0.047266 11.093394 -8 -Lattice="5.85 5.8511 0.558078578 0.0 5.85 0.548878758 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.7652206 stress="563.98376 0.12275 -2.73014 0.12275 -49.98466 -7.30265 -2.73014 -7.30265 479.98906" pbc="T T T" -In 0.0 0.0 0.0 0.083198 0.032007 -10.860017 -In 2.925 2.92555 3.20404 0.083198 0.032007 -10.860017 -In 0.0 2.925 3.19944 0.083198 0.032007 -10.860017 -In 2.925 5.85055 0.55348 0.083198 0.032007 -10.860017 -P 1.4625 2.92528 4.66424 -0.083198 -0.032007 10.860017 -P 4.3875 5.85082 2.01828 -0.083198 -0.032007 10.860017 -P 1.4625 5.85027 2.01368 -0.083198 -0.032007 10.860017 -P 4.3875 8.77582 5.21772 -0.083198 -0.032007 10.860017 -8 -Lattice="5.85 5.8511 0.048620751 0.0 5.85 0.267495086 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.65141935 stress="572.73967 0.45597 64.39038 0.45597 -52.67132 -3.82825 64.39038 -3.82825 478.61683" pbc="T T T" -In 0.0 0.0 0.0 -1.983728 0.019941 -10.909092 -In 2.925 2.92555 2.94931 -1.983728 0.019941 -10.909092 -In 0.0 2.925 3.05875 -1.983728 0.019941 -10.909092 -In 2.925 5.85055 0.15806 -1.983728 0.019941 -10.909092 -P 1.4625 2.92528 4.46653 1.983728 -0.019941 10.909092 -P 4.3875 5.85082 1.56584 1.983728 -0.019941 10.909092 -P 1.4625 5.85027 1.67528 1.983728 -0.019941 10.909092 -P 4.3875 8.77582 4.62459 1.983728 -0.019941 10.909092 -8 -Lattice="5.85 5.8511 0.325231814 0.0 5.85 0.096616913 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.64954351 stress="573.79624 0.01104 -67.15716 0.01104 -53.29226 -1.4725 -67.15716 -1.4725 478.09344" pbc="T T T" -In 0.0 0.0 0.0 2.071795 0.008558 -10.912399 -In 2.925 2.92555 3.08762 2.071795 0.008558 -10.912399 -In 0.0 2.925 2.97331 2.071795 0.008558 -10.912399 -In 2.925 5.85055 0.21092 2.071795 0.008558 -10.912399 -P 1.4625 2.92528 4.49296 -2.071795 -0.008558 10.912399 -P 4.3875 5.85082 1.73058 -2.071795 -0.008558 10.912399 -P 1.4625 5.85027 1.61627 -2.071795 -0.008558 10.912399 -P 4.3875 8.77582 4.70389 -2.071795 -0.008558 10.912399 -8 -Lattice="5.85 5.8511 0.576752447 0.0 5.85 0.283419672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.53017605 stress="578.08026 -0.30054 -86.40337 -0.30054 -52.83387 -4.16442 -86.40337 -4.16442 479.12947" pbc="T T T" -In 0.0 0.0 0.0 2.663856 0.021617 -10.962299 -In 2.925 2.92555 3.21338 2.663856 0.021617 -10.962299 -In 0.0 2.925 3.06671 2.663856 0.021617 -10.962299 -In 2.925 5.85055 0.43009 2.663856 0.021617 -10.962299 -P 1.4625 2.92528 4.60254 -2.663856 -0.021617 10.962299 -P 4.3875 5.85082 1.96592 -2.663856 -0.021617 10.962299 -P 1.4625 5.85027 1.81925 -2.663856 -0.021617 10.962299 -P 4.3875 8.77582 5.03263 -2.663856 -0.021617 10.962299 -8 -Lattice="5.85 5.8511 0.073894866 0.0 5.85 0.194397272 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.76206564 stress="568.3486 0.27486 35.38317 0.27486 -52.76797 -2.8166 35.38317 -2.8166 477.89116" pbc="T T T" -In 0.0 0.0 0.0 -1.090051 0.015429 -10.860786 -In 2.925 2.92555 2.96195 -1.090051 0.015429 -10.860786 -In 0.0 2.925 3.0222 -1.090051 0.015429 -10.860786 -In 2.925 5.85055 0.13415 -1.090051 0.015429 -10.860786 -P 1.4625 2.92528 4.45457 1.090051 -0.015429 10.860786 -P 4.3875 5.85082 1.56652 1.090051 -0.015429 10.860786 -P 1.4625 5.85027 1.62677 1.090051 -0.015429 10.860786 -P 4.3875 8.77582 4.58872 1.090051 -0.015429 10.860786 -8 -Lattice="5.85 5.8511 0.128645788 0.0 5.85 0.541505007 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.22903582 stress="588.07348 1.1036 122.41485 1.1036 -51.04695 -8.00548 122.41485 -8.00548 481.71378" pbc="T T T" -In 0.0 0.0 0.0 -3.769805 0.036139 -11.088885 -In 2.925 2.92555 2.98932 -3.769805 0.036139 -11.088885 -In 0.0 2.925 3.19575 -3.769805 0.036139 -11.088885 -In 2.925 5.85055 0.33508 -3.769805 0.036139 -11.088885 -P 1.4625 2.92528 4.55504 3.769805 -0.036139 11.088885 -P 4.3875 5.85082 1.69436 3.769805 -0.036139 11.088885 -P 1.4625 5.85027 1.90079 3.769805 -0.036139 11.088885 -P 4.3875 8.77582 4.89011 3.769805 -0.036139 11.088885 -8 -Lattice="5.85 5.8511 0.303760378 0.0 5.85 0.049341351 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.61183888 stress="575.56122 0.06902 -74.76138 0.06902 -53.44016 -0.76234 -74.76138 -0.76234 478.19199" pbc="T T T" -In 0.0 0.0 0.0 2.307149 0.004585 -10.929754 -In 2.925 2.92555 3.07688 2.307149 0.004585 -10.929754 -In 0.0 2.925 2.94967 2.307149 0.004585 -10.929754 -In 2.925 5.85055 0.17655 2.307149 0.004585 -10.929754 -P 1.4625 2.92528 4.47578 -2.307149 -0.004585 10.929754 -P 4.3875 5.85082 1.70266 -2.307149 -0.004585 10.929754 -P 1.4625 5.85027 1.57545 -2.307149 -0.004585 10.929754 -P 4.3875 8.77582 4.65233 -2.307149 -0.004585 10.929754 -8 -Lattice="5.85 5.8511 0.076391176 0.0 5.85 0.163500557 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.78582688 stress="567.47272 0.22375 25.56478 0.22375 -52.81403 -2.38702 25.56478 -2.38702 477.6865" pbc="T T T" -In 0.0 0.0 0.0 -0.787629 0.013261 -10.850429 -In 2.925 2.92555 2.9632 -0.787629 0.013261 -10.850429 -In 0.0 2.925 3.00675 -0.787629 0.013261 -10.850429 -In 2.925 5.85055 0.11995 -0.787629 0.013261 -10.850429 -P 1.4625 2.92528 4.44747 0.787629 -0.013261 10.850429 -P 4.3875 5.85082 1.56067 0.787629 -0.013261 10.850429 -P 1.4625 5.85027 1.60422 0.787629 -0.013261 10.850429 -P 4.3875 8.77582 4.56742 0.787629 -0.013261 10.850429 -8 -Lattice="5.85 5.8511 0.269799906 0.0 5.85 0.633719691 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.33189416 stress="581.71866 0.98641 108.2049 0.98641 -49.70675 -9.35064 108.2049 -9.35064 482.16993" pbc="T T T" -In 0.0 0.0 0.0 -3.318057 0.042202 -11.045658 -In 2.925 2.92555 3.0599 -3.318057 0.042202 -11.045658 -In 0.0 2.925 3.24186 -3.318057 0.042202 -11.045658 -In 2.925 5.85055 0.45176 -3.318057 0.042202 -11.045658 -P 1.4625 2.92528 4.61338 3.318057 -0.042202 11.045658 -P 4.3875 5.85082 1.82328 3.318057 -0.042202 11.045658 -P 1.4625 5.85027 2.00524 3.318057 -0.042202 11.045658 -P 4.3875 8.77582 5.06514 3.318057 -0.042202 11.045658 -8 -Lattice="5.85 5.8511 0.056626194 0.0 5.85 0.121886093 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.79850544 stress="567.08922 0.1868 19.14284 0.1868 -52.88544 -1.79856 19.14284 -1.79856 477.51628" pbc="T T T" -In 0.0 0.0 0.0 -0.589906 0.010104 -10.845043 -In 2.925 2.92555 2.95331 -0.589906 0.010104 -10.845043 -In 0.0 2.925 2.98594 -0.589906 0.010104 -10.845043 -In 2.925 5.85055 0.08926 -0.589906 0.010104 -10.845043 -P 1.4625 2.92528 4.43213 0.589906 -0.010104 10.845043 -P 4.3875 5.85082 1.53544 0.589906 -0.010104 10.845043 -P 1.4625 5.85027 1.56807 0.589906 -0.010104 10.845043 -P 4.3875 8.77582 4.52138 0.589906 -0.010104 10.845043 -8 -Lattice="5.85 5.8511 0.044324314 0.0 5.85 0.087229672 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.80748435 stress="566.7995 0.16115 12.58118 0.16115 -52.91851 -1.29562 12.58118 -1.29562 477.40582" pbc="T T T" -In 0.0 0.0 0.0 -0.387821 0.007384 -10.841226 -In 2.925 2.92555 2.94716 -0.387821 0.007384 -10.841226 -In 0.0 2.925 2.96861 -0.387821 0.007384 -10.841226 -In 2.925 5.85055 0.06578 -0.387821 0.007384 -10.841226 -P 1.4625 2.92528 4.42039 0.387821 -0.007384 10.841226 -P 4.3875 5.85082 1.51755 0.387821 -0.007384 10.841226 -P 1.4625 5.85027 1.539 0.387821 -0.007384 10.841226 -P 4.3875 8.77582 4.48617 0.387821 -0.007384 10.841226 -8 -Lattice="5.85 5.8511 0.171255592 0.0 5.85 0.336490792 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.70876476 stress="569.44746 0.4236 48.63299 0.4236 -52.09013 -4.65838 48.63299 -4.65838 478.75357" pbc="T T T" -In 0.0 0.0 0.0 -1.496254 0.023579 -10.882872 -In 2.925 2.92555 3.01063 -1.496254 0.023579 -10.882872 -In 0.0 2.925 3.09325 -1.496254 0.023579 -10.882872 -In 2.925 5.85055 0.25387 -1.496254 0.023579 -10.882872 -P 1.4625 2.92528 4.51444 1.496254 -0.023579 10.882872 -P 4.3875 5.85082 1.67506 1.496254 -0.023579 10.882872 -P 1.4625 5.85027 1.75768 1.496254 -0.023579 10.882872 -P 4.3875 8.77582 4.76831 1.496254 -0.023579 10.882872 -8 -Lattice="5.85 5.8511 0.222329751 0.0 5.85 0.697075936 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.02219921 stress="594.1718 1.32806 141.60683 1.32806 -49.29198 -11.02165 141.60683 -11.02165 483.71739" pbc="T T T" -In 0.0 0.0 0.0 -4.351288 0.051505 -11.17484 -In 2.925 2.92555 3.03616 -4.351288 0.051505 -11.17484 -In 0.0 2.925 3.27354 -4.351288 0.051505 -11.17484 -In 2.925 5.85055 0.4597 -4.351288 0.051505 -11.17484 -P 1.4625 2.92528 4.61735 4.351288 -0.051505 11.17484 -P 4.3875 5.85082 1.80352 4.351288 -0.051505 11.17484 -P 1.4625 5.85027 2.04089 4.351288 -0.051505 11.17484 -P 4.3875 8.77582 5.07705 4.351288 -0.051505 11.17484 -8 -Lattice="5.85 5.8511 0.19654896 0.0 5.85 0.625406951 0.0 0.0 5.85" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.17025857 stress="589.05762 1.18073 127.53094 1.18073 -50.08626 -9.49505 127.53094 -9.49505 482.62579" pbc="T T T" -In 0.0 0.0 0.0 -3.920442 0.043466 -11.113586 -In 2.925 2.92555 3.02327 -3.920442 0.043466 -11.113586 -In 0.0 2.925 3.2377 -3.920442 0.043466 -11.113586 -In 2.925 5.85055 0.41098 -3.920442 0.043466 -11.113586 -P 1.4625 2.92528 4.59299 3.920442 -0.043466 11.113586 -P 4.3875 5.85082 1.76626 3.920442 -0.043466 11.113586 -P 1.4625 5.85027 1.98069 3.920442 -0.043466 11.113586 -P 4.3875 8.77582 5.00397 3.920442 -0.043466 11.113586 diff --git a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz b/examples/PACKAGES/pod/InP/XYZ/Strain.xyz deleted file mode 100644 index bbca91c6c6..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/Strain.xyz +++ /dev/null @@ -1,1630 +0,0 @@ -8 -Lattice="5.913413789 0.0 0.0 0.0 5.921112506 0.0 0.0 0.0 5.721529032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.70258669 stress="-12.56811 0.0 0.0 0.0 -13.21061 0.0 0.0 0.0 0.85726" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95671 0.0 2.86076 -0.0 0.0 -0.0 -In 0.0 2.96056 2.86076 -0.0 0.0 0.0 -In 2.95671 2.96056 0.0 0.0 -0.0 -0.0 -P 1.47835 1.48028 4.29115 -0.0 0.0 -0.0 -P 4.43506 1.48028 1.43038 0.0 -0.0 0.0 -P 1.47835 4.44083 1.43038 -0.0 -0.0 -0.0 -P 4.43506 4.44083 4.29115 0.0 -0.0 -0.0 -8 -Lattice="5.873036886 0.0 0.0 0.0 6.522549482 0.0 0.0 0.0 5.989474014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.67775132 stress="-55.81148 0.0 0.0 0.0 -107.45906 0.0 0.0 0.0 -62.24707" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.93652 0.0 2.99474 -0.0 -0.0 -0.0 -In 0.0 3.26127 2.99474 -0.0 -0.0 -0.0 -In 2.93652 3.26127 0.0 0.0 -0.0 0.0 -P 1.46826 1.63064 4.49211 0.0 0.0 -0.0 -P 4.40478 1.63064 1.49737 -0.0 -0.0 -0.0 -P 1.46826 4.89191 1.49737 0.0 0.0 -0.0 -P 4.40478 4.89191 4.49211 -0.0 -0.0 -0.0 -8 -Lattice="6.036773742 0.0 0.0 0.0 6.270512802 0.0 0.0 0.0 6.025262486" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92256116 stress="-66.75905 0.0 0.0 0.0 -84.88025 0.0 0.0 0.0 -66.01165" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.01839 0.0 3.01263 -0.0 -0.0 0.0 -In 0.0 3.13526 3.01263 0.0 -0.0 -0.0 -In 3.01839 3.13526 0.0 0.0 0.0 0.0 -P 1.50919 1.56763 4.51895 -0.0 0.0 0.0 -P 4.52758 1.56763 1.50632 0.0 -0.0 -0.0 -P 1.50919 4.70288 1.50632 0.0 -0.0 -0.0 -P 4.52758 4.70288 4.51895 0.0 0.0 -0.0 -8 -Lattice="6.125327276 0.0 0.0 0.0 5.935444294 0.0 0.0 0.0 5.985141883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.35404444 stress="-62.68012 0.0 0.0 0.0 -47.9948 0.0 0.0 0.0 -51.58387" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.06266 0.0 2.99257 -0.0 0.0 -0.0 -In 0.0 2.96772 2.99257 0.0 0.0 0.0 -In 3.06266 2.96772 0.0 0.0 0.0 0.0 -P 1.53133 1.48386 4.48886 0.0 -0.0 -0.0 -P 4.594 1.48386 1.49629 0.0 -0.0 -0.0 -P 1.53133 4.45158 1.49629 -0.0 -0.0 -0.0 -P 4.594 4.45158 4.48886 0.0 -0.0 -0.0 -8 -Lattice="5.124364488 0.0 0.0 0.0 6.505443418 0.0 0.0 0.0 6.097179703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.97890348 stress="14.75373 0.0 0.0 0.0 -74.90531 0.0 0.0 0.0 -23.89577" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.56218 0.0 3.04859 -0.0 0.0 -0.0 -In 0.0 3.25272 3.04859 0.0 0.0 -0.0 -In 2.56218 3.25272 0.0 -0.0 0.0 -0.0 -P 1.28109 1.62636 4.57288 0.0 0.0 0.0 -P 3.84327 1.62636 1.52429 0.0 -0.0 0.0 -P 1.28109 4.87908 1.52429 -0.0 -0.0 0.0 -P 3.84327 4.87908 4.57288 0.0 -0.0 0.0 -8 -Lattice="5.957552546 0.0 0.0 0.0 6.484341686 0.0 0.0 0.0 5.244959849" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10663521 stress="-11.81901 0.0 0.0 0.0 -73.6834 0.0 0.0 0.0 15.7436" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.97878 0.0 2.62248 -0.0 -0.0 -0.0 -In 0.0 3.24217 2.62248 0.0 -0.0 0.0 -In 2.97878 3.24217 0.0 0.0 0.0 -0.0 -P 1.48939 1.62109 3.93372 0.0 -0.0 -0.0 -P 4.46816 1.62109 1.31124 -0.0 0.0 -0.0 -P 1.48939 4.86326 1.31124 0.0 0.0 0.0 -P 4.46816 4.86326 3.93372 0.0 0.0 -0.0 -8 -Lattice="5.129464981 0.0 0.0 0.0 5.504401928 0.0 0.0 0.0 5.912654197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06560865 stress="188.69803 0.0 0.0 0.0 183.78536 0.0 0.0 0.0 143.06495" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56473 0.0 2.95633 -0.0 -0.0 -0.0 -In 0.0 2.7522 2.95633 0.0 0.0 0.0 -In 2.56473 2.7522 0.0 0.0 0.0 -0.0 -P 1.28237 1.3761 4.43449 0.0 -0.0 -0.0 -P 3.8471 1.3761 1.47816 -0.0 -0.0 0.0 -P 1.28237 4.1283 1.47816 0.0 -0.0 -0.0 -P 3.8471 4.1283 4.43449 0.0 -0.0 -0.0 -8 -Lattice="5.888204159 0.0 0.0 0.0 5.770979996 0.0 0.0 0.0 6.230431403" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.44489458 stress="-34.04365 0.0 0.0 0.0 -27.10478 0.0 0.0 0.0 -63.84672" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.9441 0.0 3.11522 -0.0 -0.0 0.0 -In 0.0 2.88549 3.11522 0.0 0.0 -0.0 -In 2.9441 2.88549 0.0 0.0 -0.0 0.0 -P 1.47205 1.44274 4.67282 -0.0 0.0 -0.0 -P 4.41615 1.44274 1.55761 -0.0 0.0 0.0 -P 1.47205 4.32823 1.55761 -0.0 0.0 0.0 -P 4.41615 4.32823 4.67282 -0.0 0.0 -0.0 -8 -Lattice="5.622517836 0.0 0.0 0.0 6.388419913 0.0 0.0 0.0 5.962949588" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.22591978 stress="-22.91112 0.0 0.0 0.0 -81.97858 0.0 0.0 0.0 -41.05432" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.81126 0.0 2.98147 0.0 0.0 0.0 -In 0.0 3.19421 2.98147 0.0 -0.0 -0.0 -In 2.81126 3.19421 0.0 -0.0 -0.0 -0.0 -P 1.40563 1.5971 4.47221 -0.0 -0.0 0.0 -P 4.21689 1.5971 1.49074 0.0 0.0 -0.0 -P 1.40563 4.79131 1.49074 0.0 0.0 -0.0 -P 4.21689 4.79131 4.47221 -0.0 0.0 0.0 -8 -Lattice="5.708639918 0.0 0.0 0.0 5.87609993 0.0 0.0 0.0 5.846121769" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.71102348 stress="14.03248 0.0 0.0 0.0 2.09269 0.0 0.0 0.0 4.52497" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.85432 0.0 2.92306 -0.0 0.0 0.0 -In 0.0 2.93805 2.92306 -0.0 0.0 -0.0 -In 2.85432 2.93805 0.0 0.0 -0.0 0.0 -P 1.42716 1.46902 4.38459 -0.0 0.0 -0.0 -P 4.28148 1.46902 1.46153 0.0 -0.0 0.0 -P 1.42716 4.40707 1.46153 0.0 0.0 0.0 -P 4.28148 4.40707 4.38459 -0.0 -0.0 -0.0 -8 -Lattice="5.241502022 0.0 0.0 0.0 6.043500934 0.0 0.0 0.0 5.614393763" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9483308 stress="114.04285 0.0 0.0 0.0 58.30463 0.0 0.0 0.0 103.11388" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.62075 0.0 2.8072 -0.0 -0.0 -0.0 -In 0.0 3.02175 2.8072 -0.0 -0.0 0.0 -In 2.62075 3.02175 0.0 -0.0 -0.0 -0.0 -P 1.31038 1.51088 4.2108 0.0 0.0 0.0 -P 3.93113 1.51088 1.4036 0.0 -0.0 -0.0 -P 1.31038 4.53263 1.4036 0.0 0.0 -0.0 -P 3.93113 4.53263 4.2108 -0.0 -0.0 -0.0 -8 -Lattice="6.346633318 0.0 0.0 0.0 5.195710149 0.0 0.0 0.0 5.746818239" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13417254 stress="-26.92755 0.0 0.0 0.0 59.89066 0.0 0.0 0.0 43.76304" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.17332 0.0 2.87341 0.0 0.0 -0.0 -In 0.0 2.59786 2.87341 -0.0 -0.0 0.0 -In 3.17332 2.59786 0.0 -0.0 -0.0 0.0 -P 1.58666 1.29893 4.31011 -0.0 -0.0 -0.0 -P 4.75997 1.29893 1.4367 0.0 -0.0 -0.0 -P 1.58666 3.89678 1.4367 0.0 -0.0 -0.0 -P 4.75997 3.89678 4.31011 0.0 0.0 -0.0 -8 -Lattice="5.504656555 0.0 0.0 0.0 5.668809163 0.0 0.0 0.0 5.215834487" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.6664979 stress="217.3519 0.0 0.0 0.0 204.28875 0.0 0.0 0.0 224.59565" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.75233 0.0 2.60792 0.0 -0.0 -0.0 -In 0.0 2.8344 2.60792 -0.0 0.0 0.0 -In 2.75233 2.8344 0.0 0.0 -0.0 -0.0 -P 1.37616 1.4172 3.91188 0.0 -0.0 -0.0 -P 4.12849 1.4172 1.30396 -0.0 -0.0 -0.0 -P 1.37616 4.25161 1.30396 0.0 -0.0 -0.0 -P 4.12849 4.25161 3.91188 -0.0 -0.0 0.0 -8 -Lattice="5.54529279 0.0 0.0 0.0 5.667630162 0.0 0.0 0.0 5.884011432" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.46259083 stress="66.82023 0.0 0.0 0.0 59.91174 0.0 0.0 0.0 41.8166" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.77265 0.0 2.94201 0.0 -0.0 0.0 -In 0.0 2.83382 2.94201 -0.0 -0.0 0.0 -In 2.77265 2.83382 0.0 0.0 -0.0 0.0 -P 1.38632 1.41691 4.41301 -0.0 -0.0 -0.0 -P 4.15897 1.41691 1.471 -0.0 0.0 0.0 -P 1.38632 4.25072 1.471 -0.0 0.0 -0.0 -P 4.15897 4.25072 4.41301 -0.0 0.0 0.0 -8 -Lattice="6.374737856 0.0 0.0 0.0 5.74542791 0.0 0.0 0.0 5.166804985" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07805907 stress="-29.77479 0.0 0.0 0.0 45.79961 0.0 0.0 0.0 61.43288" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.18737 0.0 2.5834 -0.0 0.0 -0.0 -In 0.0 2.87271 2.5834 0.0 -0.0 -0.0 -In 3.18737 2.87271 0.0 -0.0 -0.0 0.0 -P 1.59368 1.43636 3.8751 -0.0 0.0 0.0 -P 4.78105 1.43636 1.2917 0.0 0.0 0.0 -P 1.59368 4.30907 1.2917 0.0 0.0 0.0 -P 4.78105 4.30907 3.8751 -0.0 -0.0 0.0 -8 -Lattice="5.309713795 0.0 0.0 0.0 5.92957061 0.0 0.0 0.0 5.954440414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41703276 stress="63.38308 0.0 0.0 0.0 29.57733 0.0 0.0 0.0 26.77951" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.65486 0.0 2.97722 0.0 0.0 -0.0 -In 0.0 2.96479 2.97722 0.0 -0.0 -0.0 -In 2.65486 2.96479 0.0 -0.0 0.0 -0.0 -P 1.32743 1.48239 4.46583 0.0 -0.0 0.0 -P 3.98229 1.48239 1.48861 -0.0 0.0 0.0 -P 1.32743 4.44718 1.48861 -0.0 0.0 0.0 -P 3.98229 4.44718 4.46583 0.0 0.0 0.0 -8 -Lattice="5.703703611 0.0 0.0 0.0 6.121432857 0.0 0.0 0.0 6.058700892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.4679551 stress="-23.68012 0.0 0.0 0.0 -52.89145 0.0 0.0 0.0 -47.21843" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.85185 0.0 3.02935 0.0 -0.0 0.0 -In 0.0 3.06072 3.02935 -0.0 -0.0 -0.0 -In 2.85185 3.06072 0.0 0.0 -0.0 0.0 -P 1.42593 1.53036 4.54403 0.0 0.0 0.0 -P 4.27778 1.53036 1.51468 0.0 0.0 0.0 -P 1.42593 4.59107 1.51468 0.0 0.0 0.0 -P 4.27778 4.59107 4.54403 0.0 0.0 0.0 -8 -Lattice="5.079101515 0.0 0.0 0.0 6.166464738 0.0 0.0 0.0 5.206306841" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.26472406 stress="227.76986 0.0 0.0 0.0 134.16349 0.0 0.0 0.0 231.19722" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.53955 0.0 2.60315 -0.0 -0.0 -0.0 -In 0.0 3.08323 2.60315 -0.0 0.0 0.0 -In 2.53955 3.08323 0.0 0.0 -0.0 -0.0 -P 1.26978 1.54162 3.90473 0.0 0.0 -0.0 -P 3.80933 1.54162 1.30158 0.0 0.0 -0.0 -P 1.26978 4.62485 1.30158 0.0 0.0 -0.0 -P 3.80933 4.62485 3.90473 0.0 0.0 -0.0 -8 -Lattice="6.332009473 0.0 0.0 0.0 5.152544305 0.0 0.0 0.0 6.219696272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1282619 stress="-52.89186 0.0 0.0 0.0 14.12021 0.0 0.0 0.0 -38.96012" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.166 0.0 3.10985 -0.0 -0.0 0.0 -In 0.0 2.57627 3.10985 -0.0 -0.0 -0.0 -In 3.166 2.57627 0.0 0.0 0.0 -0.0 -P 1.583 1.28814 4.66477 0.0 0.0 0.0 -P 4.74901 1.28814 1.55492 0.0 0.0 0.0 -P 1.583 3.86441 1.55492 0.0 0.0 0.0 -P 4.74901 3.86441 4.66477 0.0 -0.0 0.0 -8 -Lattice="5.11744948 0.0 0.0 0.0 5.986851718 0.0 0.0 0.0 5.90604111" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08222169 stress="95.67864 0.0 0.0 0.0 52.19987 0.0 0.0 0.0 61.94849" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.55872 0.0 2.95302 0.0 0.0 -0.0 -In 0.0 2.99343 2.95302 -0.0 -0.0 -0.0 -In 2.55872 2.99343 0.0 -0.0 0.0 -0.0 -P 1.27936 1.49671 4.42953 0.0 0.0 0.0 -P 3.83809 1.49671 1.47651 -0.0 0.0 0.0 -P 1.27936 4.49014 1.47651 -0.0 -0.0 0.0 -P 3.83809 4.49014 4.42953 -0.0 0.0 0.0 -8 -Lattice="5.812967095 0.0 0.0 0.0 6.247959315 0.0 0.0 0.0 6.104987801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1401102 stress="-45.76544 0.0 0.0 0.0 -77.06775 0.0 0.0 0.0 -64.60424" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.90648 0.0 3.05249 0.0 0.0 0.0 -In 0.0 3.12398 3.05249 -0.0 -0.0 0.0 -In 2.90648 3.12398 0.0 0.0 0.0 0.0 -P 1.45324 1.56199 4.57874 0.0 -0.0 -0.0 -P 4.35973 1.56199 1.52625 -0.0 0.0 -0.0 -P 1.45324 4.68597 1.52625 -0.0 -0.0 -0.0 -P 4.35973 4.68597 4.57874 0.0 0.0 -0.0 -8 -Lattice="5.226040969 0.0 0.0 0.0 6.314497571 0.0 0.0 0.0 6.009916234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28172569 stress="26.62157 0.0 0.0 0.0 -44.357 0.0 0.0 0.0 -8.36792" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.61302 0.0 3.00496 -0.0 -0.0 -0.0 -In 0.0 3.15725 3.00496 -0.0 -0.0 0.0 -In 2.61302 3.15725 0.0 -0.0 0.0 -0.0 -P 1.30651 1.57862 4.50744 0.0 0.0 0.0 -P 3.91953 1.57862 1.50248 0.0 0.0 0.0 -P 1.30651 4.73587 1.50248 0.0 0.0 0.0 -P 3.91953 4.73587 4.50744 -0.0 0.0 0.0 -8 -Lattice="6.154156467 0.0 0.0 0.0 6.030542716 0.0 0.0 0.0 5.146649978" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28758136 stress="-5.01788 0.0 0.0 0.0 10.0241 0.0 0.0 0.0 51.35558" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.07708 0.0 2.57332 -0.0 0.0 -0.0 -In 0.0 3.01527 2.57332 -0.0 0.0 -0.0 -In 3.07708 3.01527 0.0 0.0 -0.0 0.0 -P 1.53854 1.50764 3.85999 0.0 0.0 0.0 -P 4.61562 1.50764 1.28666 0.0 0.0 0.0 -P 1.53854 4.52291 1.28666 0.0 0.0 0.0 -P 4.61562 4.52291 3.85999 0.0 0.0 0.0 -8 -Lattice="5.33879534 0.0 0.0 0.0 5.154931398 0.0 0.0 0.0 6.421612914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.3050262 stress="130.79622 0.0 0.0 0.0 129.93594 0.0 0.0 0.0 8.38282" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6694 0.0 3.21081 -0.0 -0.0 -0.0 -In 0.0 2.57747 3.21081 0.0 0.0 0.0 -In 2.6694 2.57747 0.0 0.0 -0.0 -0.0 -P 1.3347 1.28873 4.81621 0.0 0.0 0.0 -P 4.0041 1.28873 1.6054 0.0 0.0 -0.0 -P 1.3347 3.8662 1.6054 -0.0 -0.0 0.0 -P 4.0041 3.8662 4.81621 0.0 0.0 -0.0 -8 -Lattice="5.873758127 0.0 0.0 0.0 5.518377117 0.0 0.0 0.0 5.115444897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.95721097 stress="156.68662 0.0 0.0 0.0 191.95355 0.0 0.0 0.0 197.43642" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.93688 0.0 2.55772 -0.0 0.0 -0.0 -In 0.0 2.75919 2.55772 -0.0 0.0 -0.0 -In 2.93688 2.75919 0.0 0.0 -0.0 -0.0 -P 1.46844 1.37959 3.83658 -0.0 0.0 0.0 -P 4.40532 1.37959 1.27886 0.0 0.0 0.0 -P 1.46844 4.13878 1.27886 -0.0 -0.0 0.0 -P 4.40532 4.13878 3.83658 -0.0 -0.0 0.0 -8 -Lattice="5.690974022 0.0 0.0 0.0 6.27155012 0.0 0.0 0.0 5.487289199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.43899557 stress="20.61119 0.0 0.0 0.0 -36.60521 0.0 0.0 0.0 29.23105" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84549 0.0 2.74364 -0.0 -0.0 -0.0 -In 0.0 3.13578 2.74364 0.0 -0.0 0.0 -In 2.84549 3.13578 0.0 0.0 0.0 -0.0 -P 1.42274 1.56789 4.11547 -0.0 0.0 0.0 -P 4.26823 1.56789 1.37182 -0.0 -0.0 0.0 -P 1.42274 4.70366 1.37182 -0.0 -0.0 0.0 -P 4.26823 4.70366 4.11547 -0.0 0.0 0.0 -8 -Lattice="6.160036172 0.0 0.0 0.0 5.346115884 0.0 0.0 0.0 5.139873864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05934352 stress="91.15061 0.0 0.0 0.0 175.81725 0.0 0.0 0.0 175.08254" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.08002 0.0 2.56994 -0.0 0.0 -0.0 -In 0.0 2.67306 2.56994 0.0 -0.0 0.0 -In 3.08002 2.67306 0.0 0.0 -0.0 0.0 -P 1.54001 1.33653 3.85491 -0.0 -0.0 -0.0 -P 4.62003 1.33653 1.28497 -0.0 0.0 -0.0 -P 1.54001 4.00959 1.28497 -0.0 -0.0 -0.0 -P 4.62003 4.00959 3.85491 -0.0 -0.0 -0.0 -8 -Lattice="5.687642871 0.0 0.0 0.0 5.206155559 0.0 0.0 0.0 5.51032484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.71493496 stress="198.91547 0.0 0.0 0.0 220.94117 0.0 0.0 0.0 213.48851" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.84382 0.0 2.75516 -0.0 0.0 0.0 -In 0.0 2.60308 2.75516 -0.0 -0.0 0.0 -In 2.84382 2.60308 0.0 -0.0 -0.0 -0.0 -P 1.42191 1.30154 4.13274 -0.0 0.0 -0.0 -P 4.26573 1.30154 1.37758 -0.0 0.0 -0.0 -P 1.42191 3.90462 1.37758 0.0 -0.0 -0.0 -P 4.26573 3.90462 4.13274 0.0 0.0 0.0 -8 -Lattice="5.205925073 0.0 0.0 0.0 6.032836489 0.0 0.0 0.0 5.989672032" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33632133 stress="62.35865 0.0 0.0 0.0 17.49809 0.0 0.0 0.0 22.49633" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.60296 0.0 2.99484 0.0 0.0 -0.0 -In 0.0 3.01642 2.99484 0.0 0.0 -0.0 -In 2.60296 3.01642 0.0 0.0 -0.0 0.0 -P 1.30148 1.50821 4.49225 -0.0 0.0 0.0 -P 3.90444 1.50821 1.49742 -0.0 -0.0 0.0 -P 1.30148 4.52463 1.49742 -0.0 -0.0 0.0 -P 3.90444 4.52463 4.49225 -0.0 -0.0 0.0 -8 -Lattice="5.417187408 0.0 0.0 0.0 5.360225871 0.0 0.0 0.0 5.632185204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.79425161 stress="213.65424 0.0 0.0 0.0 215.40489 0.0 0.0 0.0 200.1393" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.70859 0.0 2.81609 -0.0 -0.0 0.0 -In 0.0 2.68011 2.81609 0.0 0.0 0.0 -In 2.70859 2.68011 0.0 0.0 0.0 0.0 -P 1.3543 1.34006 4.22414 -0.0 0.0 -0.0 -P 4.06289 1.34006 1.40805 -0.0 0.0 -0.0 -P 1.3543 4.02017 1.40805 -0.0 -0.0 -0.0 -P 4.06289 4.02017 4.22414 -0.0 -0.0 0.0 -8 -Lattice="6.035828505 0.0 0.0 0.0 5.922948792 0.0 0.0 0.0 6.185296612" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.21519129 stress="-59.5328 0.0 0.0 0.0 -51.79131 0.0 0.0 0.0 -71.63242" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.01791 0.0 3.09265 0.0 -0.0 0.0 -In 0.0 2.96147 3.09265 -0.0 0.0 -0.0 -In 3.01791 2.96147 0.0 -0.0 -0.0 -0.0 -P 1.50896 1.48074 4.63897 0.0 -0.0 0.0 -P 4.52687 1.48074 1.54632 0.0 0.0 0.0 -P 1.50896 4.44221 1.54632 0.0 0.0 0.0 -P 4.52687 4.44221 4.63897 0.0 0.0 0.0 -8 -Lattice="6.093909585 0.0 0.0 0.0 6.095245116 0.0 0.0 0.0 6.12240473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98550076 stress="-70.64346 0.0 0.0 0.0 -70.74023 0.0 0.0 0.0 -72.74463" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.04695 0.0 3.0612 -0.0 0.0 -0.0 -In 0.0 3.04762 3.0612 0.0 -0.0 0.0 -In 3.04695 3.04762 0.0 -0.0 -0.0 -0.0 -P 1.52348 1.52381 4.5918 -0.0 0.0 -0.0 -P 4.57043 1.52381 1.5306 -0.0 0.0 0.0 -P 1.52348 4.57143 1.5306 -0.0 -0.0 0.0 -P 4.57043 4.57143 4.5918 -0.0 0.0 0.0 -8 -Lattice="5.340590467 0.0 0.0 0.0 5.64499336 0.0 0.0 0.0 6.436421034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15380832 stress="42.5389 0.0 0.0 0.0 33.87248 0.0 0.0 0.0 -52.27972" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.6703 0.0 3.21821 0.0 0.0 -0.0 -In 0.0 2.8225 3.21821 0.0 0.0 -0.0 -In 2.6703 2.8225 0.0 -0.0 -0.0 -0.0 -P 1.33515 1.41125 4.82732 -0.0 -0.0 -0.0 -P 4.00544 1.41125 1.60911 -0.0 -0.0 0.0 -P 1.33515 4.23375 1.60911 -0.0 -0.0 -0.0 -P 4.00544 4.23375 4.82732 0.0 -0.0 0.0 -8 -Lattice="6.129913627 0.0 0.0 0.0 5.578227458 0.0 0.0 0.0 6.383137754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07617611 stress="-59.48728 0.0 0.0 0.0 -28.41395 0.0 0.0 0.0 -84.66168" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.06496 0.0 3.19157 -0.0 -0.0 -0.0 -In 0.0 2.78911 3.19157 -0.0 0.0 0.0 -In 3.06496 2.78911 0.0 -0.0 -0.0 -0.0 -P 1.53248 1.39456 4.78735 0.0 0.0 -0.0 -P 4.59744 1.39456 1.59578 0.0 0.0 -0.0 -P 1.53248 4.18367 1.59578 0.0 0.0 -0.0 -P 4.59744 4.18367 4.78735 0.0 0.0 -0.0 -8 -Lattice="6.088781453 0.0 0.0 0.0 6.325874527 0.0 0.0 0.0 5.739290575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10211299 stress="-61.53783 0.0 0.0 0.0 -83.12637 0.0 0.0 0.0 -40.51534" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.04439 0.0 2.86965 0.0 0.0 -0.0 -In 0.0 3.16294 2.86965 -0.0 -0.0 0.0 -In 3.04439 3.16294 0.0 -0.0 0.0 -0.0 -P 1.5222 1.58147 4.30447 0.0 -0.0 0.0 -P 4.56659 1.58147 1.43482 0.0 -0.0 0.0 -P 1.5222 4.74441 1.43482 0.0 -0.0 0.0 -P 4.56659 4.74441 4.30447 0.0 0.0 0.0 -8 -Lattice="6.326556966 0.0 0.0 0.0 5.448482706 0.0 0.0 0.0 5.87371324" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39252912 stress="-56.94594 0.0 0.0 0.0 10.17604 0.0 0.0 0.0 -9.64864" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.16328 0.0 2.93686 -0.0 -0.0 -0.0 -In 0.0 2.72424 2.93686 -0.0 0.0 0.0 -In 3.16328 2.72424 0.0 0.0 0.0 0.0 -P 1.58164 1.36212 4.40528 -0.0 0.0 0.0 -P 4.74492 1.36212 1.46843 -0.0 0.0 0.0 -P 1.58164 4.08636 1.46843 -0.0 0.0 0.0 -P 4.74492 4.08636 4.40528 -0.0 0.0 0.0 -8 -Lattice="6.194975784 0.0 0.0 0.0 6.191052649 0.0 0.0 0.0 6.423398355" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.97481197 stress="-87.34165 0.0 0.0 0.0 -87.09304 0.0 0.0 0.0 -103.94037" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.09749 0.0 3.2117 -0.0 -0.0 0.0 -In 0.0 3.09553 3.2117 0.0 0.0 0.0 -In 3.09749 3.09553 0.0 0.0 -0.0 0.0 -P 1.54874 1.54776 4.81755 -0.0 0.0 0.0 -P 4.64623 1.54776 1.60585 -0.0 0.0 0.0 -P 1.54874 4.64329 1.60585 0.0 -0.0 -0.0 -P 4.64623 4.64329 4.81755 0.0 -0.0 -0.0 -8 -Lattice="6.503616317 0.0 0.0 0.0 5.543827059 0.0 0.0 0.0 5.557025682" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16239523 stress="-74.71283 0.0 0.0 0.0 17.67444 0.0 0.0 0.0 17.25868" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.25181 0.0 2.77851 -0.0 -0.0 -0.0 -In 0.0 2.77191 2.77851 0.0 -0.0 0.0 -In 3.25181 2.77191 0.0 -0.0 0.0 0.0 -P 1.6259 1.38596 4.16777 0.0 -0.0 0.0 -P 4.87771 1.38596 1.38926 0.0 0.0 0.0 -P 1.6259 4.15787 1.38926 0.0 0.0 0.0 -P 4.87771 4.15787 4.16777 -0.0 0.0 0.0 -8 -Lattice="5.084429919 0.0 0.0 0.0 5.474134001 0.0 0.0 0.0 5.097897495" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.18589704 stress="500.1967 0.0 0.0 0.0 494.31318 0.0 0.0 0.0 500.88299" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.54221 0.0 2.54895 -0.0 0.0 0.0 -In 0.0 2.73707 2.54895 -0.0 0.0 -0.0 -In 2.54221 2.73707 0.0 0.0 0.0 -0.0 -P 1.27111 1.36853 3.82342 0.0 -0.0 -0.0 -P 3.81332 1.36853 1.27447 -0.0 -0.0 -0.0 -P 1.27111 4.1056 1.27447 0.0 -0.0 -0.0 -P 3.81332 4.1056 3.82342 0.0 -0.0 -0.0 -8 -Lattice="6.242923678 0.0 0.0 0.0 5.607675082 0.0 0.0 0.0 5.477321853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39299598 stress="-21.96687 0.0 0.0 0.0 39.53601 0.0 0.0 0.0 44.47999" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.12146 0.0 2.73866 0.0 -0.0 -0.0 -In 0.0 2.80384 2.73866 -0.0 -0.0 -0.0 -In 3.12146 2.80384 0.0 0.0 0.0 0.0 -P 1.56073 1.40192 4.10799 0.0 -0.0 0.0 -P 4.68219 1.40192 1.36933 -0.0 0.0 0.0 -P 1.56073 4.20576 1.36933 -0.0 -0.0 0.0 -P 4.68219 4.20576 4.10799 0.0 -0.0 0.0 -8 -Lattice="6.025198365 0.0 0.0 0.0 5.176683478 0.0 0.0 0.0 5.724407199" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98407917 stress="57.71124 0.0 0.0 0.0 109.55596 0.0 0.0 0.0 91.15364" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.0126 0.0 2.8622 -0.0 -0.0 -0.0 -In 0.0 2.58834 2.8622 -0.0 -0.0 0.0 -In 3.0126 2.58834 0.0 0.0 0.0 0.0 -P 1.5063 1.29417 4.29331 0.0 -0.0 -0.0 -P 4.5189 1.29417 1.4311 0.0 -0.0 -0.0 -P 1.5063 3.88251 1.4311 0.0 -0.0 -0.0 -P 4.5189 3.88251 4.29331 0.0 0.0 -0.0 -8 -Lattice="6.047377801 0.0 0.0 0.0 5.586422126 0.0 0.0 0.0 5.265080883" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.95163819 stress="57.53574 0.0 0.0 0.0 104.63784 0.0 0.0 0.0 113.86025" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.02369 0.0 2.63254 0.0 0.0 0.0 -In 0.0 2.79321 2.63254 -0.0 0.0 -0.0 -In 3.02369 2.79321 0.0 -0.0 0.0 -0.0 -P 1.51184 1.39661 3.94881 -0.0 -0.0 0.0 -P 4.53553 1.39661 1.31627 0.0 -0.0 0.0 -P 1.51184 4.18982 1.31627 -0.0 -0.0 0.0 -P 4.53553 4.18982 3.94881 -0.0 -0.0 0.0 -8 -Lattice="5.98518018 0.0 0.0 0.0 5.320859863 0.0 0.0 0.0 6.396528023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.24193762 stress="-19.19429 0.0 0.0 0.0 10.44644 0.0 0.0 0.0 -65.63813" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.99259 0.0 3.19826 0.0 -0.0 -0.0 -In 0.0 2.66043 3.19826 -0.0 0.0 0.0 -In 2.99259 2.66043 0.0 -0.0 0.0 0.0 -P 1.4963 1.33021 4.7974 0.0 0.0 -0.0 -P 4.48889 1.33021 1.59913 0.0 -0.0 -0.0 -P 1.4963 3.99064 1.59913 -0.0 -0.0 -0.0 -P 4.48889 3.99064 4.7974 -0.0 -0.0 -0.0 -8 -Lattice="6.137990076 0.0 0.0 0.0 5.576530062 0.0 0.0 0.0 6.481479397" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87591984 stress="-63.10084 0.0 0.0 0.0 -33.1434 0.0 0.0 0.0 -97.25228" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.069 0.0 3.24074 0.0 0.0 0.0 -In 0.0 2.78827 3.24074 0.0 0.0 -0.0 -In 3.069 2.78827 0.0 0.0 -0.0 -0.0 -P 1.5345 1.39413 4.86111 -0.0 -0.0 -0.0 -P 4.60349 1.39413 1.62037 0.0 -0.0 -0.0 -P 1.5345 4.1824 1.62037 -0.0 -0.0 -0.0 -P 4.60349 4.1824 4.86111 0.0 -0.0 -0.0 -8 -Lattice="5.18003474 0.0 0.0 0.0 5.63578022 0.0 0.0 0.0 5.105252925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.1201446 stress="386.89208 0.0 0.0 0.0 363.82838 0.0 0.0 0.0 384.59031" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.59002 0.0 2.55263 -0.0 0.0 -0.0 -In 0.0 2.81789 2.55263 -0.0 0.0 0.0 -In 2.59002 2.81789 0.0 0.0 0.0 -0.0 -P 1.29501 1.40895 3.82894 -0.0 -0.0 0.0 -P 3.88503 1.40895 1.27631 -0.0 -0.0 0.0 -P 1.29501 4.22684 1.27631 -0.0 -0.0 0.0 -P 3.88503 4.22684 3.82894 -0.0 0.0 0.0 -8 -Lattice="5.833736631 0.0 0.0 0.0 5.821337993 0.0 0.0 0.0 5.325723028" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23180712 stress="66.61793 0.0 0.0 0.0 67.83448 0.0 0.0 0.0 94.31794" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.91687 0.0 2.66286 0.0 0.0 0.0 -In 0.0 2.91067 2.66286 -0.0 0.0 -0.0 -In 2.91687 2.91067 0.0 0.0 0.0 0.0 -P 1.45843 1.45533 3.99429 -0.0 -0.0 -0.0 -P 4.3753 1.45533 1.33143 0.0 0.0 0.0 -P 1.45843 4.366 1.33143 -0.0 0.0 0.0 -P 4.3753 4.366 3.99429 0.0 -0.0 -0.0 -8 -Lattice="5.164934159 0.0 0.0 0.0 5.083310595 0.0 0.0 0.0 5.242554191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.75189792 stress="587.16112 0.0 0.0 0.0 583.74119 0.0 0.0 0.0 587.94154" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.58247 0.0 2.62128 0.0 -0.0 0.0 -In 0.0 2.54166 2.62128 -0.0 -0.0 0.0 -In 2.58247 2.54166 0.0 0.0 -0.0 -0.0 -P 1.29123 1.27083 3.93192 -0.0 0.0 -0.0 -P 3.8737 1.27083 1.31064 -0.0 0.0 -0.0 -P 1.29123 3.81248 1.31064 -0.0 0.0 -0.0 -P 3.8737 3.81248 3.93192 -0.0 0.0 -0.0 -8 -Lattice="5.549913205 0.0 0.0 0.0 5.522084188 0.0 0.0 0.0 6.432432284" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23907453 stress="26.39414 0.0 0.0 0.0 27.27606 0.0 0.0 0.0 -59.40942" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.77496 0.0 3.21622 -0.0 -0.0 0.0 -In 0.0 2.76104 3.21622 0.0 0.0 -0.0 -In 2.77496 2.76104 0.0 -0.0 0.0 -0.0 -P 1.38748 1.38052 4.82432 0.0 0.0 0.0 -P 4.16243 1.38052 1.60811 -0.0 -0.0 0.0 -P 1.38748 4.14156 1.60811 -0.0 0.0 -0.0 -P 4.16243 4.14156 4.82432 0.0 -0.0 -0.0 -8 -Lattice="5.985830498 0.0 0.0 0.0 5.359765161 0.0 0.0 0.0 5.399474139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6586922 stress="90.71966 0.0 0.0 0.0 141.83346 0.0 0.0 0.0 140.94276" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.99292 0.0 2.69974 0.0 -0.0 -0.0 -In 0.0 2.67988 2.69974 0.0 0.0 -0.0 -In 2.99292 2.67988 0.0 -0.0 0.0 0.0 -P 1.49646 1.33994 4.04961 0.0 -0.0 -0.0 -P 4.48937 1.33994 1.34987 0.0 -0.0 -0.0 -P 1.49646 4.01982 1.34987 0.0 -0.0 -0.0 -P 4.48937 4.01982 4.04961 0.0 -0.0 -0.0 -8 -Lattice="5.615067527 0.0 0.0 0.0 5.585256558 0.0 0.0 0.0 5.418220822" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53059169 stress="150.1251 0.0 0.0 0.0 152.29552 0.0 0.0 0.0 160.61794" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.80753 0.0 2.70911 0.0 0.0 0.0 -In 0.0 2.79263 2.70911 -0.0 -0.0 -0.0 -In 2.80753 2.79263 0.0 -0.0 0.0 0.0 -P 1.40377 1.39631 4.06367 0.0 -0.0 0.0 -P 4.2113 1.39631 1.35456 0.0 0.0 -0.0 -P 1.40377 4.18894 1.35456 0.0 0.0 -0.0 -P 4.2113 4.18894 4.06367 -0.0 -0.0 0.0 -8 -Lattice="6.192720508 0.0 0.0 0.0 5.695732506 0.0 0.0 0.0 5.287248521" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25030306 stress="2.41943 0.0 0.0 0.0 56.18176 0.0 0.0 0.0 70.24006" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.09636 0.0 2.64362 -0.0 0.0 -0.0 -In 0.0 2.84787 2.64362 -0.0 0.0 0.0 -In 3.09636 2.84787 0.0 -0.0 0.0 0.0 -P 1.54818 1.42393 3.96544 0.0 -0.0 0.0 -P 4.64454 1.42393 1.32181 0.0 -0.0 0.0 -P 1.54818 4.2718 1.32181 0.0 0.0 -0.0 -P 4.64454 4.2718 3.96544 0.0 -0.0 -0.0 -8 -Lattice="6.435074153 0.0 0.0 0.0 6.412314416 0.0 0.0 0.0 5.615443238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44655603 stress="-96.95032 0.0 0.0 0.0 -94.74425 0.0 0.0 0.0 -46.87404" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.21754 0.0 2.80772 0.0 -0.0 0.0 -In 0.0 3.20616 2.80772 0.0 -0.0 0.0 -In 3.21754 3.20616 0.0 0.0 -0.0 -0.0 -P 1.60877 1.60308 4.21158 -0.0 0.0 -0.0 -P 4.82631 1.60308 1.40386 -0.0 0.0 -0.0 -P 1.60877 4.80924 1.40386 -0.0 0.0 -0.0 -P 4.82631 4.80924 4.21158 -0.0 0.0 -0.0 -8 -Lattice="6.083217253 0.0 0.0 0.0 5.812974976 0.0 0.0 0.0 5.324546993" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40387361 stress="9.26835 0.0 0.0 0.0 37.96517 0.0 0.0 0.0 60.24626" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.04161 0.0 2.66227 -0.0 -0.0 -0.0 -In 0.0 2.90649 2.66227 0.0 0.0 -0.0 -In 3.04161 2.90649 0.0 -0.0 0.0 0.0 -P 1.5208 1.45324 3.99341 -0.0 -0.0 0.0 -P 4.56241 1.45324 1.33114 0.0 -0.0 0.0 -P 1.5208 4.35973 1.33114 0.0 0.0 0.0 -P 4.56241 4.35973 3.99341 -0.0 -0.0 0.0 -8 -Lattice="5.381841413 0.0 0.0 0.0 6.207972595 0.0 0.0 0.0 5.275975787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64901469 stress="125.96591 0.0 0.0 0.0 43.67639 0.0 0.0 0.0 127.21419" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.69092 0.0 2.63799 -0.0 -0.0 -0.0 -In 0.0 3.10399 2.63799 0.0 -0.0 -0.0 -In 2.69092 3.10399 0.0 -0.0 0.0 0.0 -P 1.34546 1.55199 3.95698 -0.0 -0.0 -0.0 -P 4.03638 1.55199 1.31899 -0.0 0.0 0.0 -P 1.34546 4.65598 1.31899 -0.0 0.0 0.0 -P 4.03638 4.65598 3.95698 -0.0 -0.0 -0.0 -8 -Lattice="5.179535893 0.0 0.0 0.0 5.123085032 0.0 0.0 0.0 5.58965811" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.95941672 stress="397.07011 0.0 0.0 0.0 395.46627 0.0 0.0 0.0 378.96016" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.58977 0.0 2.79483 0.0 0.0 -0.0 -In 0.0 2.56154 2.79483 -0.0 -0.0 0.0 -In 2.58977 2.56154 0.0 -0.0 0.0 0.0 -P 1.29488 1.28077 4.19224 0.0 0.0 -0.0 -P 3.88465 1.28077 1.39741 -0.0 0.0 -0.0 -P 1.29488 3.84231 1.39741 0.0 0.0 -0.0 -P 3.88465 3.84231 4.19224 -0.0 0.0 -0.0 -8 -Lattice="5.276077904 0.0 0.0 0.0 5.515992817 0.0 0.0 0.0 5.823545782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.41150461 stress="168.23858 0.0 0.0 0.0 161.49971 0.0 0.0 0.0 134.58826" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.63804 0.0 2.91177 0.0 0.0 -0.0 -In 0.0 2.758 2.91177 0.0 -0.0 0.0 -In 2.63804 2.758 0.0 0.0 -0.0 -0.0 -P 1.31902 1.379 4.36766 0.0 0.0 -0.0 -P 3.95706 1.379 1.45589 -0.0 -0.0 -0.0 -P 1.31902 4.13699 1.45589 0.0 -0.0 -0.0 -P 3.95706 4.13699 4.36766 -0.0 -0.0 -0.0 -8 -Lattice="6.057295616 0.0 0.0 0.0 5.694898559 0.0 0.0 0.0 6.481860046" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88116747 stress="-60.03662 0.0 0.0 0.0 -40.5543 0.0 0.0 0.0 -99.68541" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 3.02865 0.0 3.24093 -0.0 0.0 0.0 -In 0.0 2.84745 3.24093 -0.0 -0.0 0.0 -In 3.02865 2.84745 0.0 -0.0 0.0 -0.0 -P 1.51432 1.42372 4.8614 -0.0 -0.0 0.0 -P 4.54297 1.42372 1.62047 0.0 0.0 0.0 -P 1.51432 4.27117 1.62047 0.0 0.0 0.0 -P 4.54297 4.27117 4.8614 -0.0 -0.0 0.0 -8 -Lattice="6.21020018 0.0 0.0 0.0 5.842124168 0.0 0.0 0.0 5.807682943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.48146633 stress="-60.48074 0.0 0.0 0.0 -29.41326 0.0 0.0 0.0 -27.36439" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.1051 0.0 2.90384 0.0 0.0 -0.0 -In 0.0 2.92106 2.90384 -0.0 0.0 -0.0 -In 3.1051 2.92106 0.0 0.0 0.0 0.0 -P 1.55255 1.46053 4.35576 -0.0 -0.0 0.0 -P 4.65765 1.46053 1.45192 -0.0 0.0 0.0 -P 1.55255 4.38159 1.45192 -0.0 0.0 0.0 -P 4.65765 4.38159 4.35576 -0.0 -0.0 0.0 -8 -Lattice="5.976908396 0.0 0.0 0.0 6.052712243 0.0 0.0 0.0 5.225762317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.36376178 stress="20.35723 0.0 0.0 0.0 11.70242 0.0 0.0 0.0 58.25621" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.98845 0.0 2.61288 0.0 0.0 -0.0 -In 0.0 3.02636 2.61288 0.0 0.0 -0.0 -In 2.98845 3.02636 0.0 -0.0 -0.0 0.0 -P 1.49423 1.51318 3.91932 0.0 0.0 0.0 -P 4.48268 1.51318 1.30644 0.0 0.0 0.0 -P 1.49423 4.53953 1.30644 0.0 0.0 0.0 -P 4.48268 4.53953 3.91932 0.0 -0.0 0.0 -8 -Lattice="5.611133666 0.0 0.0 0.0 5.320548219 0.0 0.0 0.0 6.338023214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17149294 stress="52.42015 0.0 0.0 0.0 60.40901 0.0 0.0 0.0 -25.94739" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.80557 0.0 3.16901 0.0 0.0 -0.0 -In 0.0 2.66027 3.16901 -0.0 0.0 0.0 -In 2.80557 2.66027 0.0 0.0 -0.0 0.0 -P 1.40278 1.33014 4.75352 0.0 -0.0 0.0 -P 4.20835 1.33014 1.58451 0.0 -0.0 0.0 -P 1.40278 3.99041 1.58451 0.0 -0.0 -0.0 -P 4.20835 3.99041 4.75352 0.0 -0.0 -0.0 -8 -Lattice="5.201703168 0.0 0.0 0.0 5.823917431 0.0 0.0 0.0 5.473129918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.99497347 stress="198.40142 0.0 0.0 0.0 162.34662 0.0 0.0 0.0 193.43039" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.60085 0.0 2.73656 -0.0 0.0 -0.0 -In 0.0 2.91196 2.73656 -0.0 -0.0 -0.0 -In 2.60085 2.91196 0.0 -0.0 0.0 -0.0 -P 1.30043 1.45598 4.10485 0.0 0.0 0.0 -P 3.90128 1.45598 1.36828 0.0 0.0 0.0 -P 1.30043 4.36794 1.36828 0.0 0.0 0.0 -P 3.90128 4.36794 4.10485 0.0 0.0 0.0 -8 -Lattice="5.634885266 0.0 0.0 0.0 6.495287971 0.0 0.0 0.0 6.103494557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84502676 stress="-37.5464 0.0 0.0 0.0 -100.26855 0.0 0.0 0.0 -62.50326" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.81744 0.0 3.05175 0.0 0.0 0.0 -In 0.0 3.24764 3.05175 -0.0 0.0 -0.0 -In 2.81744 3.24764 0.0 0.0 -0.0 0.0 -P 1.40872 1.62382 4.57762 0.0 -0.0 0.0 -P 4.22616 1.62382 1.52587 0.0 0.0 0.0 -P 1.40872 4.87147 1.52587 -0.0 -0.0 0.0 -P 4.22616 4.87147 4.57762 -0.0 0.0 0.0 -8 -Lattice="6.281565792 0.0 0.0 0.0 6.233967707 0.0 0.0 0.0 6.417068537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.69980308 stress="-94.42894 0.0 0.0 0.0 -91.35803 0.0 0.0 0.0 -104.09288" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.14078 0.0 3.20853 -0.0 0.0 0.0 -In 0.0 3.11698 3.20853 0.0 0.0 -0.0 -In 3.14078 3.11698 0.0 -0.0 0.0 0.0 -P 1.57039 1.55849 4.8128 0.0 -0.0 -0.0 -P 4.71117 1.55849 1.60427 0.0 -0.0 -0.0 -P 1.57039 4.67548 1.60427 0.0 -0.0 -0.0 -P 4.71117 4.67548 4.8128 0.0 -0.0 -0.0 -8 -Lattice="5.462598502 0.0 0.0 0.0 5.168088749 0.0 0.0 0.0 5.314623418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.39618318 stress="364.67682 0.0 0.0 0.0 371.01905 0.0 0.0 0.0 370.975" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.7313 0.0 2.65731 0.0 -0.0 -0.0 -In 0.0 2.58404 2.65731 -0.0 -0.0 0.0 -In 2.7313 2.58404 0.0 0.0 0.0 0.0 -P 1.36565 1.29202 3.98597 0.0 0.0 -0.0 -P 4.09695 1.29202 1.32866 0.0 0.0 -0.0 -P 1.36565 3.87607 1.32866 -0.0 0.0 -0.0 -P 4.09695 3.87607 3.98597 -0.0 0.0 0.0 -8 -Lattice="5.221923401 0.0 0.0 0.0 5.840653168 0.0 0.0 0.0 5.792602464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9620267 stress="119.46336 0.0 0.0 0.0 88.47237 0.0 0.0 0.0 93.44173" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.61096 0.0 2.8963 0.0 -0.0 -0.0 -In 0.0 2.92033 2.8963 -0.0 0.0 0.0 -In 2.61096 2.92033 0.0 0.0 -0.0 -0.0 -P 1.30548 1.46016 4.34445 -0.0 0.0 -0.0 -P 3.91644 1.46016 1.44815 -0.0 0.0 0.0 -P 1.30548 4.38049 1.44815 0.0 -0.0 -0.0 -P 3.91644 4.38049 4.34445 -0.0 0.0 -0.0 -8 -Lattice="6.092770667 0.0 0.0 0.0 5.357903241 0.0 0.0 0.0 5.320293037" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.58580998 stress="74.03577 0.0 0.0 0.0 140.93797 0.0 0.0 0.0 141.49734" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.04639 0.0 2.66015 0.0 0.0 0.0 -In 0.0 2.67895 2.66015 -0.0 0.0 -0.0 -In 3.04639 2.67895 0.0 0.0 -0.0 -0.0 -P 1.52319 1.33948 3.99022 0.0 -0.0 0.0 -P 4.56958 1.33948 1.33007 -0.0 -0.0 -0.0 -P 1.52319 4.01843 1.33007 -0.0 0.0 -0.0 -P 4.56958 4.01843 3.99022 0.0 0.0 0.0 -8 -Lattice="5.264407518 0.0 0.0 0.0 5.937063062 0.0 0.0 0.0 5.260811138" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.73718943 stress="212.54705 0.0 0.0 0.0 159.0244 0.0 0.0 0.0 212.55328" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.6322 0.0 2.63041 0.0 -0.0 -0.0 -In 0.0 2.96853 2.63041 0.0 -0.0 0.0 -In 2.6322 2.96853 0.0 -0.0 0.0 -0.0 -P 1.3161 1.48427 3.94561 -0.0 0.0 0.0 -P 3.94831 1.48427 1.3152 0.0 0.0 0.0 -P 1.3161 4.4528 1.3152 -0.0 0.0 0.0 -P 3.94831 4.4528 3.94561 0.0 -0.0 0.0 -8 -Lattice="5.866327836 0.0 0.0 0.0 5.664055729 0.0 0.0 0.0 6.077304191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64271162 stress="-12.04325 0.0 0.0 0.0 0.36973 0.0 0.0 0.0 -30.917" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.93316 0.0 3.03865 -0.0 -0.0 0.0 -In 0.0 2.83203 3.03865 -0.0 -0.0 0.0 -In 2.93316 2.83203 0.0 -0.0 -0.0 -0.0 -P 1.46658 1.41601 4.55798 0.0 -0.0 -0.0 -P 4.39975 1.41601 1.51933 0.0 -0.0 -0.0 -P 1.46658 4.24804 1.51933 0.0 0.0 -0.0 -P 4.39975 4.24804 4.55798 -0.0 0.0 -0.0 -8 -Lattice="5.48961999 0.0 0.0 0.0 5.416238608 0.0 0.0 0.0 6.017397234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.06390433 stress="102.32938 0.0 0.0 0.0 104.64621 0.0 0.0 0.0 55.44689" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.74481 0.0 3.0087 0.0 -0.0 0.0 -In 0.0 2.70812 3.0087 0.0 0.0 0.0 -In 2.74481 2.70812 0.0 0.0 -0.0 -0.0 -P 1.3724 1.35406 4.51305 -0.0 0.0 0.0 -P 4.11721 1.35406 1.50435 -0.0 0.0 0.0 -P 1.3724 4.06218 1.50435 -0.0 -0.0 -0.0 -P 4.11721 4.06218 4.51305 -0.0 -0.0 -0.0 -8 -Lattice="5.418769246 0.0 0.0 0.0 5.624837829 0.0 0.0 0.0 6.10693057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3506291 stress="68.1435 0.0 0.0 0.0 60.08822 0.0 0.0 0.0 13.47353" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.70938 0.0 3.05347 -0.0 -0.0 -0.0 -In 0.0 2.81242 3.05347 -0.0 0.0 -0.0 -In 2.70938 2.81242 0.0 0.0 0.0 -0.0 -P 1.35469 1.40621 4.5802 0.0 0.0 0.0 -P 4.06408 1.40621 1.52673 0.0 0.0 -0.0 -P 1.35469 4.21863 1.52673 0.0 -0.0 0.0 -P 4.06408 4.21863 4.5802 0.0 0.0 -0.0 -8 -Lattice="6.390664731 0.0 0.0 0.0 5.594995915 0.0 0.0 0.0 5.998182919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.20349423 stress="-82.23844 0.0 0.0 0.0 -22.29622 0.0 0.0 0.0 -43.85023" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.19533 0.0 2.99909 0.0 0.0 0.0 -In 0.0 2.7975 2.99909 -0.0 0.0 -0.0 -In 3.19533 2.7975 0.0 -0.0 -0.0 0.0 -P 1.59767 1.39875 4.49864 -0.0 0.0 -0.0 -P 4.793 1.39875 1.49955 0.0 0.0 -0.0 -P 1.59767 4.19625 1.49955 0.0 -0.0 -0.0 -P 4.793 4.19625 4.49864 -0.0 -0.0 -0.0 -8 -Lattice="5.247619582 0.0 0.0 0.0 6.021659908 0.0 0.0 0.0 5.746624302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.17182774 stress="92.6079 0.0 0.0 0.0 43.36946 0.0 0.0 0.0 72.90908" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.62381 0.0 2.87331 -0.0 0.0 0.0 -In 0.0 3.01083 2.87331 -0.0 0.0 -0.0 -In 2.62381 3.01083 0.0 -0.0 -0.0 0.0 -P 1.3119 1.50541 4.30997 0.0 0.0 -0.0 -P 3.93571 1.50541 1.43666 0.0 -0.0 -0.0 -P 1.3119 4.51624 1.43666 0.0 -0.0 -0.0 -P 3.93571 4.51624 4.30997 0.0 -0.0 -0.0 -8 -Lattice="5.43719105 0.0 0.0 0.0 5.287004158 0.0 0.0 0.0 5.827360358" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.20028774 stress="180.4766 0.0 0.0 0.0 183.81854 0.0 0.0 0.0 148.43577" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.7186 0.0 2.91368 0.0 0.0 0.0 -In 0.0 2.6435 2.91368 -0.0 0.0 -0.0 -In 2.7186 2.6435 0.0 -0.0 -0.0 -0.0 -P 1.3593 1.32175 4.37052 -0.0 -0.0 0.0 -P 4.07789 1.32175 1.45684 -0.0 -0.0 -0.0 -P 1.3593 3.96525 1.45684 -0.0 -0.0 -0.0 -P 4.07789 3.96525 4.37052 0.0 -0.0 -0.0 -8 -Lattice="5.520472714 0.0 0.0 0.0 5.827416242 0.0 0.0 0.0 5.47250192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.9956655 stress="115.76996 0.0 0.0 0.0 91.67309 0.0 0.0 0.0 117.80172" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.76024 0.0 2.73625 0.0 -0.0 0.0 -In 0.0 2.91371 2.73625 0.0 -0.0 -0.0 -In 2.76024 2.91371 0.0 0.0 0.0 -0.0 -P 1.38012 1.45685 4.10438 -0.0 -0.0 -0.0 -P 4.14035 1.45685 1.36813 -0.0 -0.0 -0.0 -P 1.38012 4.37056 1.36813 -0.0 0.0 -0.0 -P 4.14035 4.37056 4.10438 0.0 -0.0 -0.0 -8 -Lattice="5.142450403 0.0 0.0 0.0 5.499872425 0.0 0.0 0.0 6.463590919" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.6417173 stress="94.83228 0.0 0.0 0.0 92.43025 0.0 0.0 0.0 -22.27974" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.57123 0.0 3.2318 0.0 -0.0 -0.0 -In 0.0 2.74994 3.2318 -0.0 0.0 0.0 -In 2.57123 2.74994 0.0 0.0 -0.0 -0.0 -P 1.28561 1.37497 4.84769 -0.0 0.0 0.0 -P 3.85684 1.37497 1.6159 0.0 0.0 0.0 -P 1.28561 4.1249 1.6159 -0.0 0.0 0.0 -P 3.85684 4.1249 4.84769 0.0 0.0 0.0 -8 -Lattice="6.445425989 0.0 0.0 0.0 5.387022269 0.0 0.0 0.0 6.050823089" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13342759 stress="-80.90873 0.0 0.0 0.0 -6.16103 0.0 0.0 0.0 -37.68239" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.22271 0.0 3.02541 -0.0 0.0 -0.0 -In 0.0 2.69351 3.02541 -0.0 0.0 0.0 -In 3.22271 2.69351 0.0 -0.0 -0.0 0.0 -P 1.61136 1.34676 4.53812 0.0 0.0 -0.0 -P 4.83407 1.34676 1.51271 0.0 0.0 -0.0 -P 1.61136 4.04027 1.51271 0.0 -0.0 -0.0 -P 4.83407 4.04027 4.53812 0.0 -0.0 -0.0 -8 -Lattice="6.127276967 0.0 0.0 0.0 5.51154035 0.0 0.0 0.0 5.290548668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.92785728 stress="43.12862 0.0 0.0 0.0 105.19909 0.0 0.0 0.0 110.31395" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.06364 0.0 2.64527 -0.0 0.0 -0.0 -In 0.0 2.75577 2.64527 -0.0 -0.0 -0.0 -In 3.06364 2.75577 0.0 0.0 -0.0 0.0 -P 1.53182 1.37789 3.96791 0.0 0.0 0.0 -P 4.59546 1.37789 1.32264 -0.0 0.0 0.0 -P 1.53182 4.13366 1.32264 -0.0 0.0 0.0 -P 4.59546 4.13366 3.96791 0.0 0.0 0.0 -8 -Lattice="6.512349798 0.0 0.0 0.0 5.536774401 0.0 0.0 0.0 5.989760001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.01680861 stress="-96.00578 0.0 0.0 0.0 -21.39821 0.0 0.0 0.0 -43.23067" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.25617 0.0 2.99488 -0.0 -0.0 0.0 -In 0.0 2.76839 2.99488 -0.0 -0.0 -0.0 -In 3.25617 2.76839 0.0 -0.0 -0.0 -0.0 -P 1.62809 1.38419 4.49232 0.0 0.0 0.0 -P 4.88426 1.38419 1.49744 0.0 0.0 0.0 -P 1.62809 4.15258 1.49744 0.0 -0.0 0.0 -P 4.88426 4.15258 4.49232 0.0 0.0 0.0 -8 -Lattice="5.881491014 0.0 0.0 0.0 5.218132829 0.0 0.0 0.0 5.377299123" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86219055 stress="161.48481 0.0 0.0 0.0 205.98703 0.0 0.0 0.0 204.41065" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.94075 0.0 2.68865 0.0 0.0 -0.0 -In 0.0 2.60907 2.68865 -0.0 0.0 0.0 -In 2.94075 2.60907 0.0 -0.0 -0.0 -0.0 -P 1.47037 1.30453 4.03297 0.0 -0.0 0.0 -P 4.41112 1.30453 1.34432 0.0 0.0 -0.0 -P 1.47037 3.9136 1.34432 0.0 0.0 -0.0 -P 4.41112 3.9136 4.03297 0.0 0.0 -0.0 -8 -Lattice="6.267990085 0.0 0.0 0.0 5.088027297 0.0 0.0 0.0 5.177615674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.37496414 stress="100.79174 0.0 0.0 0.0 212.34491 0.0 0.0 0.0 214.96678" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.134 0.0 2.58881 0.0 0.0 0.0 -In 0.0 2.54401 2.58881 -0.0 0.0 0.0 -In 3.134 2.54401 0.0 0.0 -0.0 0.0 -P 1.567 1.27201 3.88321 0.0 -0.0 -0.0 -P 4.70099 1.27201 1.2944 0.0 -0.0 -0.0 -P 1.567 3.81602 1.2944 -0.0 -0.0 -0.0 -P 4.70099 3.81602 3.88321 -0.0 -0.0 -0.0 -8 -Lattice="5.619283723 0.0 0.0 0.0 6.012557815 0.0 0.0 0.0 6.03431227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.60882595 stress="-2.49128 0.0 0.0 0.0 -28.64213 0.0 0.0 0.0 -30.65689" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.80964 0.0 3.01716 0.0 -0.0 -0.0 -In 0.0 3.00628 3.01716 -0.0 0.0 0.0 -In 2.80964 3.00628 0.0 -0.0 -0.0 -0.0 -P 1.40482 1.50314 4.52573 0.0 0.0 -0.0 -P 4.21446 1.50314 1.50858 0.0 0.0 -0.0 -P 1.40482 4.50942 1.50858 0.0 0.0 0.0 -P 4.21446 4.50942 4.52573 0.0 0.0 0.0 -8 -Lattice="5.801659383 0.0 0.0 0.0 6.266708136 0.0 0.0 0.0 5.383196156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.41164674 stress="14.42173 0.0 0.0 0.0 -34.93947 0.0 0.0 0.0 32.27959" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.90083 0.0 2.6916 0.0 0.0 0.0 -In 0.0 3.13335 2.6916 -0.0 0.0 0.0 -In 2.90083 3.13335 0.0 0.0 -0.0 -0.0 -P 1.45041 1.56668 4.0374 -0.0 0.0 0.0 -P 4.35124 1.56668 1.3458 -0.0 0.0 -0.0 -P 1.45041 4.70003 1.3458 -0.0 0.0 0.0 -P 4.35124 4.70003 4.0374 -0.0 0.0 0.0 -8 -Lattice="5.238094503 0.0 0.0 0.0 6.178694789 0.0 0.0 0.0 6.025566446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.37471854 stress="36.33489 0.0 0.0 0.0 -20.43363 0.0 0.0 0.0 -2.6694" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.61905 0.0 3.01278 -0.0 -0.0 -0.0 -In 0.0 3.08935 3.01278 0.0 0.0 0.0 -In 2.61905 3.08935 0.0 0.0 -0.0 -0.0 -P 1.30952 1.54467 4.51917 -0.0 0.0 0.0 -P 3.92857 1.54467 1.50639 0.0 0.0 0.0 -P 1.30952 4.63402 1.50639 -0.0 0.0 0.0 -P 3.92857 4.63402 4.51917 0.0 -0.0 0.0 -8 -Lattice="5.912118926 0.0 0.0 0.0 5.8276269 0.0 0.0 0.0 6.095893464" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5528798 stress="-33.67733 0.0 0.0 0.0 -28.09752 0.0 0.0 0.0 -48.97991" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95606 0.0 3.04795 0.0 -0.0 0.0 -In 0.0 2.91381 3.04795 -0.0 0.0 0.0 -In 2.95606 2.91381 0.0 -0.0 0.0 0.0 -P 1.47803 1.45691 4.57192 -0.0 0.0 -0.0 -P 4.43409 1.45691 1.52397 -0.0 0.0 -0.0 -P 1.47803 4.37072 1.52397 0.0 0.0 -0.0 -P 4.43409 4.37072 4.57192 -0.0 0.0 -0.0 -8 -Lattice="6.235885693 0.0 0.0 0.0 5.240891918 0.0 0.0 0.0 5.45187279" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.74907836 stress="30.43081 0.0 0.0 0.0 115.91826 0.0 0.0 0.0 113.03108" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.11794 0.0 2.72594 -0.0 0.0 -0.0 -In 0.0 2.62045 2.72594 -0.0 0.0 -0.0 -In 3.11794 2.62045 0.0 0.0 -0.0 0.0 -P 1.55897 1.31022 4.0889 0.0 0.0 0.0 -P 4.67691 1.31022 1.36297 0.0 0.0 0.0 -P 1.55897 3.93067 1.36297 -0.0 0.0 0.0 -P 4.67691 3.93067 4.0889 -0.0 -0.0 0.0 -8 -Lattice="5.476429975 0.0 0.0 0.0 6.5077859 0.0 0.0 0.0 6.058058987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.98660224 stress="-19.5495 0.0 0.0 0.0 -94.67225 0.0 0.0 0.0 -47.72679" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.73821 0.0 3.02903 0.0 0.0 -0.0 -In 0.0 3.25389 3.02903 0.0 -0.0 -0.0 -In 2.73821 3.25389 0.0 -0.0 0.0 0.0 -P 1.36911 1.62695 4.54354 0.0 -0.0 -0.0 -P 4.10732 1.62695 1.51451 0.0 0.0 0.0 -P 1.36911 4.88084 1.51451 0.0 -0.0 -0.0 -P 4.10732 4.88084 4.54354 0.0 0.0 -0.0 -8 -Lattice="6.251259853 0.0 0.0 0.0 5.109944342 0.0 0.0 0.0 6.361770155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05536061 stress="-41.95453 0.0 0.0 0.0 13.70216 0.0 0.0 0.0 -55.95242" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.12563 0.0 3.18089 0.0 -0.0 -0.0 -In 0.0 2.55497 3.18089 -0.0 0.0 -0.0 -In 3.12563 2.55497 0.0 0.0 0.0 -0.0 -P 1.56281 1.27749 4.77133 0.0 -0.0 0.0 -P 4.68844 1.27749 1.59044 0.0 -0.0 0.0 -P 1.56281 3.83246 1.59044 0.0 -0.0 0.0 -P 4.68844 3.83246 4.77133 0.0 -0.0 0.0 -8 -Lattice="6.017900143 0.0 0.0 0.0 6.148687975 0.0 0.0 0.0 6.288296058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.70848743 stress="-69.48436 0.0 0.0 0.0 -78.08863 0.0 0.0 0.0 -89.08574" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.00895 0.0 3.14415 0.0 0.0 -0.0 -In 0.0 3.07434 3.14415 -0.0 0.0 0.0 -In 3.00895 3.07434 0.0 0.0 0.0 0.0 -P 1.50448 1.53717 4.71622 -0.0 0.0 0.0 -P 4.51343 1.53717 1.57207 -0.0 -0.0 0.0 -P 1.50448 4.61152 1.57207 0.0 0.0 0.0 -P 4.51343 4.61152 4.71622 -0.0 -0.0 0.0 -8 -Lattice="5.297524954 0.0 0.0 0.0 5.367453152 0.0 0.0 0.0 6.253995787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.69848404 stress="118.49449 0.0 0.0 0.0 117.66311 0.0 0.0 0.0 29.31495" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.64876 0.0 3.127 -0.0 0.0 0.0 -In 0.0 2.68373 3.127 -0.0 0.0 0.0 -In 2.64876 2.68373 0.0 -0.0 -0.0 -0.0 -P 1.32438 1.34186 4.6905 0.0 -0.0 -0.0 -P 3.97314 1.34186 1.5635 0.0 0.0 -0.0 -P 1.32438 4.02559 1.5635 0.0 -0.0 -0.0 -P 3.97314 4.02559 4.6905 0.0 -0.0 -0.0 -8 -Lattice="5.414810637 0.0 0.0 0.0 6.001402326 0.0 0.0 0.0 6.450927446" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.1581976 stress="-5.68122 0.0 0.0 0.0 -33.0176 0.0 0.0 0.0 -81.46387" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.70741 0.0 3.22546 -0.0 -0.0 -0.0 -In 0.0 3.0007 3.22546 0.0 -0.0 0.0 -In 2.70741 3.0007 0.0 -0.0 0.0 0.0 -P 1.3537 1.50035 4.8382 0.0 -0.0 0.0 -P 4.06111 1.50035 1.61273 -0.0 -0.0 -0.0 -P 1.3537 4.50105 1.61273 0.0 -0.0 0.0 -P 4.06111 4.50105 4.8382 -0.0 -0.0 -0.0 -8 -Lattice="6.264560358 0.0 0.0 0.0 5.197831123 0.0 0.0 0.0 5.816290865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.2271875 stress="-15.49727 0.0 0.0 0.0 58.9339 0.0 0.0 0.0 37.23011" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.13228 0.0 2.90815 -0.0 0.0 -0.0 -In 0.0 2.59892 2.90815 0.0 -0.0 0.0 -In 3.13228 2.59892 0.0 -0.0 -0.0 0.0 -P 1.56614 1.29946 4.36222 0.0 0.0 -0.0 -P 4.69842 1.29946 1.45407 0.0 0.0 0.0 -P 1.56614 3.89837 1.45407 0.0 0.0 -0.0 -P 4.69842 3.89837 4.36222 0.0 0.0 0.0 -8 -Lattice="5.997611291 0.0 0.0 0.0 6.476731023 0.0 0.0 0.0 5.451671567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.10974495 stress="-36.58314 0.0 0.0 0.0 -87.21709 0.0 0.0 0.0 -10.97409" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.99881 0.0 2.72584 0.0 0.0 0.0 -In 0.0 3.23837 2.72584 0.0 -0.0 0.0 -In 2.99881 3.23837 0.0 -0.0 0.0 -0.0 -P 1.4994 1.61918 4.08875 0.0 0.0 -0.0 -P 4.49821 1.61918 1.36292 0.0 0.0 -0.0 -P 1.4994 4.85755 1.36292 -0.0 -0.0 -0.0 -P 4.49821 4.85755 4.08875 0.0 -0.0 -0.0 -8 -Lattice="5.408232332 0.0 0.0 0.0 6.29010755 0.0 0.0 0.0 5.512218707" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.18945929 stress="65.60001 0.0 0.0 0.0 -14.51517 0.0 0.0 0.0 62.81099" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.70412 0.0 2.75611 0.0 -0.0 0.0 -In 0.0 3.14505 2.75611 -0.0 0.0 -0.0 -In 2.70412 3.14505 0.0 -0.0 -0.0 0.0 -P 1.35206 1.57253 4.13416 0.0 0.0 -0.0 -P 4.05617 1.57253 1.37805 0.0 0.0 -0.0 -P 1.35206 4.71758 1.37805 -0.0 0.0 -0.0 -P 4.05617 4.71758 4.13416 0.0 0.0 -0.0 -8 -Lattice="5.69158331 0.0 0.0 0.0 6.162287325 0.0 0.0 0.0 5.103280439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87240443 stress="94.09861 0.0 0.0 0.0 38.14461 0.0 0.0 0.0 107.92837" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.84579 0.0 2.55164 -0.0 -0.0 0.0 -In 0.0 3.08114 2.55164 0.0 0.0 -0.0 -In 2.84579 3.08114 0.0 -0.0 -0.0 0.0 -P 1.4229 1.54057 3.82746 -0.0 -0.0 0.0 -P 4.26869 1.54057 1.27582 0.0 0.0 -0.0 -P 1.4229 4.62172 1.27582 -0.0 0.0 0.0 -P 4.26869 4.62172 3.82746 -0.0 0.0 -0.0 -8 -Lattice="5.112162642 0.0 0.0 0.0 5.965057643 0.0 0.0 0.0 5.801961205" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.88970065 stress="117.97473 0.0 0.0 0.0 74.11787 0.0 0.0 0.0 93.04502" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.55608 0.0 2.90098 -0.0 -0.0 -0.0 -In 0.0 2.98253 2.90098 0.0 0.0 0.0 -In 2.55608 2.98253 0.0 -0.0 -0.0 -0.0 -P 1.27804 1.49126 4.35147 -0.0 0.0 -0.0 -P 3.83412 1.49126 1.45049 -0.0 0.0 0.0 -P 1.27804 4.47379 1.45049 -0.0 0.0 0.0 -P 3.83412 4.47379 4.35147 0.0 0.0 0.0 -8 -Lattice="5.995267339 0.0 0.0 0.0 5.409427768 0.0 0.0 0.0 5.825002649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49810833 stress="16.00029 0.0 0.0 0.0 54.94402 0.0 0.0 0.0 33.01217" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.99763 0.0 2.9125 0.0 -0.0 -0.0 -In 0.0 2.70471 2.9125 -0.0 -0.0 -0.0 -In 2.99763 2.70471 0.0 0.0 0.0 0.0 -P 1.49882 1.35236 4.36875 -0.0 0.0 -0.0 -P 4.49645 1.35236 1.45625 -0.0 -0.0 -0.0 -P 1.49882 4.05707 1.45625 -0.0 0.0 -0.0 -P 4.49645 4.05707 4.36875 -0.0 0.0 -0.0 -8 -Lattice="5.221573154 0.0 0.0 0.0 5.534840136 0.0 0.0 0.0 5.492943124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.09178528 stress="264.39007 0.0 0.0 0.0 254.34798 0.0 0.0 0.0 257.11771" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.61079 0.0 2.74647 -0.0 -0.0 -0.0 -In 0.0 2.76742 2.74647 -0.0 0.0 -0.0 -In 2.61079 2.76742 0.0 -0.0 -0.0 -0.0 -P 1.30539 1.38371 4.11971 0.0 0.0 0.0 -P 3.91618 1.38371 1.37324 0.0 0.0 0.0 -P 1.30539 4.15113 1.37324 -0.0 -0.0 -0.0 -P 3.91618 4.15113 4.11971 0.0 0.0 0.0 -8 -Lattice="5.232734942 0.0 0.0 0.0 6.452403033 0.0 0.0 0.0 6.456222792" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64255672 stress="-17.63096 0.0 0.0 0.0 -84.14285 0.0 0.0 0.0 -84.58614" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.61637 0.0 3.22811 0.0 -0.0 -0.0 -In 0.0 3.2262 3.22811 -0.0 -0.0 0.0 -In 2.61637 3.2262 0.0 -0.0 -0.0 0.0 -P 1.30818 1.6131 4.84217 -0.0 0.0 -0.0 -P 3.92455 1.6131 1.61406 -0.0 0.0 -0.0 -P 1.30818 4.8393 1.61406 0.0 0.0 -0.0 -P 3.92455 4.8393 4.84217 0.0 0.0 -0.0 -8 -Lattice="5.366682755 0.0 0.0 0.0 6.243784129 0.0 0.0 0.0 5.237822236" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.53226806 stress="132.35514 0.0 0.0 0.0 42.31079 0.0 0.0 0.0 133.24804" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.68334 0.0 2.61891 0.0 -0.0 0.0 -In 0.0 3.12189 2.61891 0.0 -0.0 0.0 -In 2.68334 3.12189 0.0 -0.0 0.0 0.0 -P 1.34167 1.56095 3.92837 -0.0 -0.0 -0.0 -P 4.02501 1.56095 1.30946 -0.0 0.0 -0.0 -P 1.34167 4.68284 1.30946 0.0 0.0 -0.0 -P 4.02501 4.68284 3.92837 0.0 -0.0 -0.0 -8 -Lattice="5.460839939 0.0 0.0 0.0 6.483866513 0.0 0.0 0.0 5.170474059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.61645032 stress="92.93353 0.0 0.0 0.0 -26.44939 0.0 0.0 0.0 94.58281" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.73042 0.0 2.58524 -0.0 -0.0 0.0 -In 0.0 3.24193 2.58524 -0.0 -0.0 -0.0 -In 2.73042 3.24193 0.0 -0.0 0.0 -0.0 -P 1.36521 1.62097 3.87786 0.0 0.0 0.0 -P 4.09563 1.62097 1.29262 0.0 0.0 -0.0 -P 1.36521 4.8629 1.29262 0.0 0.0 -0.0 -P 4.09563 4.8629 3.87786 0.0 0.0 -0.0 -8 -Lattice="5.746994137 0.0 0.0 0.0 6.390986356 0.0 0.0 0.0 5.676819997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33706113 stress="-16.47866 0.0 0.0 0.0 -75.45434 0.0 0.0 0.0 -13.05558" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.8735 0.0 2.83841 0.0 0.0 -0.0 -In 0.0 3.19549 2.83841 -0.0 -0.0 -0.0 -In 2.8735 3.19549 0.0 0.0 0.0 -0.0 -P 1.43675 1.59775 4.25761 -0.0 0.0 0.0 -P 4.31025 1.59775 1.4192 -0.0 -0.0 0.0 -P 1.43675 4.79324 1.4192 -0.0 -0.0 0.0 -P 4.31025 4.79324 4.25761 -0.0 0.0 0.0 -8 -Lattice="5.826851093 0.0 0.0 0.0 5.661040365 0.0 0.0 0.0 6.162128981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.58927092 stress="-11.90932 0.0 0.0 0.0 -2.3953 0.0 0.0 0.0 -42.12402" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.91343 0.0 3.08106 -0.0 0.0 -0.0 -In 0.0 2.83052 3.08106 0.0 0.0 -0.0 -In 2.91343 2.83052 0.0 0.0 -0.0 -0.0 -P 1.45671 1.41526 4.6216 0.0 -0.0 0.0 -P 4.37014 1.41526 1.54053 0.0 -0.0 0.0 -P 1.45671 4.24578 1.54053 0.0 -0.0 0.0 -P 4.37014 4.24578 4.6216 -0.0 -0.0 0.0 -8 -Lattice="5.668552408 0.0 0.0 0.0 5.402255788 0.0 0.0 0.0 6.37307789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.28361504 stress="26.71189 0.0 0.0 0.0 35.82102 0.0 0.0 0.0 -47.05262" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.83428 0.0 3.18654 -0.0 -0.0 0.0 -In 0.0 2.70113 3.18654 0.0 -0.0 -0.0 -In 2.83428 2.70113 0.0 0.0 0.0 0.0 -P 1.41714 1.35056 4.77981 0.0 -0.0 0.0 -P 4.25141 1.35056 1.59327 0.0 -0.0 0.0 -P 1.41714 4.05169 1.59327 -0.0 0.0 -0.0 -P 4.25141 4.05169 4.77981 -0.0 0.0 -0.0 -8 -Lattice="6.21108792 0.0 0.0 0.0 5.451397388 0.0 0.0 0.0 5.903076967" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49831134 stress="-38.61054 0.0 0.0 0.0 16.33587 0.0 0.0 0.0 -6.80968" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.10554 0.0 2.95154 0.0 -0.0 -0.0 -In 0.0 2.7257 2.95154 -0.0 0.0 -0.0 -In 3.10554 2.7257 0.0 -0.0 0.0 0.0 -P 1.55277 1.36285 4.42731 -0.0 -0.0 0.0 -P 4.65832 1.36285 1.47577 -0.0 -0.0 0.0 -P 1.55277 4.08855 1.47577 -0.0 -0.0 -0.0 -P 4.65832 4.08855 4.42731 -0.0 -0.0 0.0 -8 -Lattice="5.789622121 0.0 0.0 0.0 5.114454062 0.0 0.0 0.0 5.562098413" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.86418265 stress="175.62027 0.0 0.0 0.0 206.26431 0.0 0.0 0.0 197.7898" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.89481 0.0 2.78105 0.0 0.0 -0.0 -In 0.0 2.55723 2.78105 0.0 0.0 0.0 -In 2.89481 2.55723 0.0 -0.0 0.0 -0.0 -P 1.44741 1.27861 4.17157 -0.0 -0.0 -0.0 -P 4.34222 1.27861 1.39052 -0.0 -0.0 0.0 -P 1.44741 3.83584 1.39052 -0.0 -0.0 -0.0 -P 4.34222 3.83584 4.17157 -0.0 -0.0 0.0 -8 -Lattice="5.842076622 0.0 0.0 0.0 5.148816898 0.0 0.0 0.0 6.380243567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12571285 stress="28.52295 0.0 0.0 0.0 50.33266 0.0 0.0 0.0 -37.45421" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.92104 0.0 3.19012 -0.0 -0.0 -0.0 -In 0.0 2.57441 3.19012 -0.0 0.0 -0.0 -In 2.92104 2.57441 0.0 0.0 -0.0 0.0 -P 1.46052 1.2872 4.78518 -0.0 0.0 -0.0 -P 4.38156 1.2872 1.59506 -0.0 0.0 -0.0 -P 1.46052 3.86161 1.59506 0.0 0.0 0.0 -P 4.38156 3.86161 4.78518 0.0 -0.0 0.0 -8 -Lattice="5.4342748 0.0 0.0 0.0 5.110064959 0.0 0.0 0.0 6.103711376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.16018574 stress="170.2442 0.0 0.0 0.0 171.07981 0.0 0.0 0.0 98.40923" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.71714 0.0 3.05186 -0.0 -0.0 -0.0 -In 0.0 2.55503 3.05186 0.0 0.0 -0.0 -In 2.71714 2.55503 0.0 -0.0 0.0 0.0 -P 1.35857 1.27752 4.57778 0.0 0.0 0.0 -P 4.07571 1.27752 1.52593 0.0 0.0 0.0 -P 1.35857 3.83255 1.52593 -0.0 -0.0 0.0 -P 4.07571 3.83255 4.57778 -0.0 -0.0 -0.0 -8 -Lattice="5.911890989 0.0 0.0 0.0 6.396716796 0.0 0.0 0.0 6.032045959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.84172597 stress="-57.95678 0.0 0.0 0.0 -95.56903 0.0 0.0 0.0 -65.23208" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.95595 0.0 3.01602 -0.0 -0.0 -0.0 -In 0.0 3.19836 3.01602 -0.0 0.0 0.0 -In 2.95595 3.19836 0.0 -0.0 -0.0 0.0 -P 1.47797 1.59918 4.52403 0.0 -0.0 -0.0 -P 4.43392 1.59918 1.50801 0.0 0.0 -0.0 -P 1.47797 4.79754 1.50801 -0.0 -0.0 0.0 -P 4.43392 4.79754 4.52403 0.0 -0.0 0.0 -8 -Lattice="5.202961694 0.0 0.0 0.0 5.867448874 0.0 0.0 0.0 5.532424579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.31755842 stress="173.43851 0.0 0.0 0.0 134.11868 0.0 0.0 0.0 165.85879" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.60148 0.0 2.76621 0.0 -0.0 0.0 -In 0.0 2.93372 2.76621 0.0 0.0 0.0 -In 2.60148 2.93372 0.0 -0.0 -0.0 -0.0 -P 1.30074 1.46686 4.14932 -0.0 0.0 -0.0 -P 3.90222 1.46686 1.38311 -0.0 0.0 -0.0 -P 1.30074 4.40059 1.38311 -0.0 0.0 -0.0 -P 3.90222 4.40059 4.14932 -0.0 0.0 -0.0 -8 -Lattice="5.611610701 0.0 0.0 0.0 6.045690033 0.0 0.0 0.0 5.334832592" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.15256177 stress="85.4393 0.0 0.0 0.0 42.47129 0.0 0.0 0.0 95.10402" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.80581 0.0 2.66742 -0.0 0.0 0.0 -In 0.0 3.02285 2.66742 -0.0 0.0 -0.0 -In 2.80581 3.02285 0.0 -0.0 0.0 -0.0 -P 1.4029 1.51142 4.00112 -0.0 0.0 0.0 -P 4.20871 1.51142 1.33371 -0.0 -0.0 -0.0 -P 1.4029 4.53427 1.33371 -0.0 -0.0 -0.0 -P 4.20871 4.53427 4.00112 -0.0 0.0 -0.0 -8 -Lattice="5.281431996 0.0 0.0 0.0 5.096310568 0.0 0.0 0.0 5.90720289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.95761802 stress="265.82027 0.0 0.0 0.0 263.02865 0.0 0.0 0.0 211.47416" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.64072 0.0 2.9536 -0.0 0.0 -0.0 -In 0.0 2.54816 2.9536 -0.0 -0.0 0.0 -In 2.64072 2.54816 0.0 0.0 0.0 0.0 -P 1.32036 1.27408 4.4304 -0.0 0.0 0.0 -P 3.96107 1.27408 1.4768 -0.0 0.0 0.0 -P 1.32036 3.82223 1.4768 -0.0 -0.0 0.0 -P 3.96107 3.82223 4.4304 -0.0 0.0 0.0 -8 -Lattice="5.193283055 0.0 0.0 0.0 5.262551463 0.0 0.0 0.0 5.527310345" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.61909272 stress="357.5309 0.0 0.0 0.0 357.76557 0.0 0.0 0.0 346.21902" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.59664 0.0 2.76366 0.0 -0.0 0.0 -In 0.0 2.63128 2.76366 -0.0 0.0 -0.0 -In 2.59664 2.63128 0.0 0.0 -0.0 0.0 -P 1.29832 1.31564 4.14548 -0.0 -0.0 -0.0 -P 3.89496 1.31564 1.38183 -0.0 -0.0 -0.0 -P 1.29832 3.94691 1.38183 -0.0 -0.0 -0.0 -P 3.89496 3.94691 4.14548 -0.0 -0.0 -0.0 -8 -Lattice="5.994914785 0.0 0.0 0.0 5.739391664 0.0 0.0 0.0 5.128302051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85506345 stress="72.61882 0.0 0.0 0.0 101.67375 0.0 0.0 0.0 121.27872" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.99746 0.0 2.56415 -0.0 0.0 -0.0 -In 0.0 2.8697 2.56415 0.0 -0.0 0.0 -In 2.99746 2.8697 0.0 -0.0 -0.0 -0.0 -P 1.49873 1.43485 3.84623 -0.0 0.0 -0.0 -P 4.49619 1.43485 1.28208 0.0 -0.0 -0.0 -P 1.49873 4.30454 1.28208 0.0 -0.0 -0.0 -P 4.49619 4.30454 3.84623 -0.0 -0.0 -0.0 -8 -Lattice="5.443778217 0.0 0.0 0.0 6.285333476 0.0 0.0 0.0 5.304734818" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.89464269 stress="95.22835 0.0 0.0 0.0 8.55617 0.0 0.0 0.0 97.5682" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.72189 0.0 2.65237 -0.0 0.0 0.0 -In 0.0 3.14267 2.65237 -0.0 0.0 0.0 -In 2.72189 3.14267 0.0 -0.0 -0.0 0.0 -P 1.36094 1.57133 3.97855 0.0 -0.0 -0.0 -P 4.08283 1.57133 1.32618 0.0 -0.0 -0.0 -P 1.36094 4.714 1.32618 0.0 0.0 -0.0 -P 4.08283 4.714 3.97855 0.0 -0.0 -0.0 -8 -Lattice="6.136094402 0.0 0.0 0.0 5.672766977 0.0 0.0 0.0 5.85802068" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.6013366 stress="-40.90164 0.0 0.0 0.0 -4.93727 0.0 0.0 0.0 -15.93736" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.06805 0.0 2.92901 0.0 -0.0 -0.0 -In 0.0 2.83638 2.92901 -0.0 -0.0 0.0 -In 3.06805 2.83638 0.0 0.0 0.0 0.0 -P 1.53402 1.41819 4.39352 -0.0 -0.0 0.0 -P 4.60207 1.41819 1.46451 -0.0 0.0 0.0 -P 1.53402 4.25458 1.46451 -0.0 0.0 0.0 -P 4.60207 4.25458 4.39352 -0.0 0.0 0.0 -8 -Lattice="6.004421344 0.0 0.0 0.0 5.955265394 0.0 0.0 0.0 5.736146357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64391104 stress="-31.47981 0.0 0.0 0.0 -27.26091 0.0 0.0 0.0 -12.1251" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.00221 0.0 2.86807 0.0 0.0 -0.0 -In 0.0 2.97763 2.86807 0.0 0.0 0.0 -In 3.00221 2.97763 0.0 0.0 -0.0 0.0 -P 1.50111 1.48882 4.30211 0.0 -0.0 -0.0 -P 4.50332 1.48882 1.43404 -0.0 -0.0 -0.0 -P 1.50111 4.46645 1.43404 -0.0 -0.0 -0.0 -P 4.50332 4.46645 4.30211 -0.0 -0.0 -0.0 -8 -Lattice="5.573258307 0.0 0.0 0.0 6.138352375 0.0 0.0 0.0 5.394364484" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25124586 stress="70.94005 0.0 0.0 0.0 15.76944 0.0 0.0 0.0 76.91095" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.78663 0.0 2.69718 0.0 0.0 -0.0 -In 0.0 3.06918 2.69718 -0.0 0.0 -0.0 -In 2.78663 3.06918 0.0 -0.0 -0.0 0.0 -P 1.39331 1.53459 4.04577 0.0 0.0 -0.0 -P 4.17994 1.53459 1.34859 0.0 -0.0 0.0 -P 1.39331 4.60376 1.34859 0.0 -0.0 0.0 -P 4.17994 4.60376 4.04577 -0.0 0.0 -0.0 -8 -Lattice="5.840064574 0.0 0.0 0.0 6.241670886 0.0 0.0 0.0 5.482317169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.49052576 stress="-1.76915 0.0 0.0 0.0 -42.31814 0.0 0.0 0.0 15.82486" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.92003 0.0 2.74116 0.0 -0.0 -0.0 -In 0.0 3.12084 2.74116 -0.0 -0.0 0.0 -In 2.92003 3.12084 0.0 0.0 -0.0 -0.0 -P 1.46002 1.56042 4.11174 -0.0 0.0 0.0 -P 4.38005 1.56042 1.37058 0.0 0.0 -0.0 -P 1.46002 4.68125 1.37058 -0.0 0.0 -0.0 -P 4.38005 4.68125 4.11174 0.0 -0.0 -0.0 -8 -Lattice="6.402429035 0.0 0.0 0.0 5.964852015 0.0 0.0 0.0 5.844497459" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00996625 stress="-92.70375 0.0 0.0 0.0 -55.15945 0.0 0.0 0.0 -48.19614" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.20121 0.0 2.92225 0.0 0.0 -0.0 -In 0.0 2.98243 2.92225 0.0 0.0 -0.0 -In 3.20121 2.98243 0.0 -0.0 -0.0 0.0 -P 1.60061 1.49121 4.38337 0.0 0.0 -0.0 -P 4.80182 1.49121 1.46112 -0.0 0.0 -0.0 -P 1.60061 4.47364 1.46112 -0.0 0.0 -0.0 -P 4.80182 4.47364 4.38337 0.0 0.0 -0.0 -8 -Lattice="5.137480633 0.0 0.0 0.0 6.066393886 0.0 0.0 0.0 6.407004118" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.12342029 stress="23.81377 0.0 0.0 0.0 -14.59208 0.0 0.0 0.0 -57.02442" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.56874 0.0 3.2035 -0.0 0.0 0.0 -In 0.0 3.0332 3.2035 0.0 -0.0 -0.0 -In 2.56874 3.0332 0.0 -0.0 -0.0 -0.0 -P 1.28437 1.5166 4.80525 0.0 -0.0 0.0 -P 3.85311 1.5166 1.60175 0.0 -0.0 -0.0 -P 1.28437 4.5498 1.60175 0.0 -0.0 0.0 -P 3.85311 4.5498 4.80525 0.0 0.0 0.0 -8 -Lattice="6.2152066 0.0 0.0 0.0 6.320566481 0.0 0.0 0.0 6.436278968" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.60069974 stress="-90.28367 0.0 0.0 0.0 -97.01455 0.0 0.0 0.0 -105.33535" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.1076 0.0 3.21814 0.0 0.0 0.0 -In 0.0 3.16028 3.21814 0.0 0.0 -0.0 -In 3.1076 3.16028 0.0 -0.0 0.0 0.0 -P 1.5538 1.58014 4.82721 0.0 -0.0 0.0 -P 4.6614 1.58014 1.60907 -0.0 -0.0 -0.0 -P 1.5538 4.74042 1.60907 0.0 -0.0 0.0 -P 4.6614 4.74042 4.82721 -0.0 -0.0 -0.0 -8 -Lattice="6.194390811 0.0 0.0 0.0 5.572548034 0.0 0.0 0.0 5.750845485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55416607 stress="-34.64385 0.0 0.0 0.0 16.0729 0.0 0.0 0.0 6.94008" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.0972 0.0 2.87542 -0.0 0.0 -0.0 -In 0.0 2.78627 2.87542 -0.0 -0.0 0.0 -In 3.0972 2.78627 0.0 0.0 -0.0 -0.0 -P 1.5486 1.39314 4.31313 -0.0 0.0 -0.0 -P 4.64579 1.39314 1.43771 -0.0 -0.0 -0.0 -P 1.5486 4.17941 1.43771 0.0 -0.0 -0.0 -P 4.64579 4.17941 4.31313 0.0 -0.0 0.0 -8 -Lattice="6.381036312 0.0 0.0 0.0 6.49637318 0.0 0.0 0.0 5.7962323" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.1201504 stress="-96.57356 0.0 0.0 0.0 -106.69116 0.0 0.0 0.0 -61.7985" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 3.19052 0.0 2.89812 0.0 0.0 -0.0 -In 0.0 3.24819 2.89812 -0.0 -0.0 -0.0 -In 3.19052 3.24819 0.0 0.0 0.0 0.0 -P 1.59526 1.62409 4.34717 0.0 0.0 0.0 -P 4.78578 1.62409 1.44906 0.0 -0.0 0.0 -P 1.59526 4.87228 1.44906 0.0 -0.0 0.0 -P 4.78578 4.87228 4.34717 0.0 0.0 0.0 -8 -Lattice="6.405709939 0.0 0.0 0.0 6.255300549 0.0 0.0 0.0 6.483515845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.16807589 stress="-102.91584 0.0 0.0 0.0 -93.49601 0.0 0.0 0.0 -108.3338" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 3.20285 0.0 3.24176 0.0 -0.0 0.0 -In 0.0 3.12765 3.24176 -0.0 0.0 -0.0 -In 3.20285 3.12765 0.0 0.0 -0.0 0.0 -P 1.60143 1.56383 4.86264 -0.0 -0.0 0.0 -P 4.80428 1.56383 1.62088 0.0 0.0 0.0 -P 1.60143 4.69148 1.62088 0.0 -0.0 0.0 -P 4.80428 4.69148 4.86264 0.0 0.0 0.0 -8 -Lattice="6.062508224 0.0 0.0 0.0 6.355159745 0.0 0.0 0.0 5.423779597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.25731067 stress="-38.40453 0.0 0.0 0.0 -69.81633 0.0 0.0 0.0 -5.47819" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.03125 0.0 2.71189 0.0 -0.0 -0.0 -In 0.0 3.17758 2.71189 0.0 -0.0 0.0 -In 3.03125 3.17758 0.0 -0.0 0.0 -0.0 -P 1.51563 1.58879 4.06783 0.0 -0.0 0.0 -P 4.54688 1.58879 1.35594 -0.0 0.0 0.0 -P 1.51563 4.76637 1.35594 -0.0 0.0 0.0 -P 4.54688 4.76637 4.06783 -0.0 -0.0 0.0 -8 -Lattice="5.369496863 0.0 0.0 0.0 5.460068972 0.0 0.0 0.0 6.063202557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.94132829 stress="113.43137 0.0 0.0 0.0 111.10845 0.0 0.0 0.0 55.7241" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.68475 0.0 3.0316 0.0 0.0 -0.0 -In 0.0 2.73003 3.0316 -0.0 0.0 0.0 -In 2.68475 2.73003 0.0 0.0 -0.0 0.0 -P 1.34237 1.36502 4.5474 -0.0 -0.0 0.0 -P 4.02712 1.36502 1.5158 -0.0 0.0 -0.0 -P 1.34237 4.09505 1.5158 -0.0 0.0 0.0 -P 4.02712 4.09505 4.5474 -0.0 0.0 -0.0 -8 -Lattice="5.075027259 0.0 0.0 0.0 5.526405658 0.0 0.0 0.0 6.155608168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.40288021 stress="147.75304 0.0 0.0 0.0 144.38225 0.0 0.0 0.0 71.62099" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.53751 0.0 3.0778 -0.0 0.0 0.0 -In 0.0 2.7632 3.0778 0.0 -0.0 -0.0 -In 2.53751 2.7632 0.0 0.0 0.0 0.0 -P 1.26876 1.3816 4.61671 0.0 -0.0 0.0 -P 3.80627 1.3816 1.5389 -0.0 -0.0 0.0 -P 1.26876 4.1448 1.5389 -0.0 -0.0 0.0 -P 3.80627 4.1448 4.61671 -0.0 -0.0 0.0 -8 -Lattice="6.487722637 0.0 0.0 0.0 6.067155347 0.0 0.0 0.0 6.13535711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.18998008 stress="-108.31021 0.0 0.0 0.0 -77.07025 0.0 0.0 0.0 -81.11498" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24386 0.0 3.06768 -0.0 -0.0 0.0 -In 0.0 3.03358 3.06768 -0.0 0.0 0.0 -In 3.24386 3.03358 0.0 0.0 0.0 0.0 -P 1.62193 1.51679 4.60152 0.0 0.0 -0.0 -P 4.86579 1.51679 1.53384 0.0 -0.0 -0.0 -P 1.62193 4.55037 1.53384 0.0 -0.0 -0.0 -P 4.86579 4.55037 4.60152 0.0 0.0 -0.0 -8 -Lattice="5.368089889 0.0 0.0 0.0 6.343163962 0.0 0.0 0.0 5.762461404" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.32809071 stress="32.07164 0.0 0.0 0.0 -45.45437 0.0 0.0 0.0 16.98951" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.68404 0.0 2.88123 0.0 -0.0 -0.0 -In 0.0 3.17158 2.88123 0.0 0.0 0.0 -In 2.68404 3.17158 0.0 -0.0 -0.0 -0.0 -P 1.34202 1.58579 4.32185 0.0 0.0 0.0 -P 4.02607 1.58579 1.44062 -0.0 -0.0 -0.0 -P 1.34202 4.75737 1.44062 0.0 0.0 0.0 -P 4.02607 4.75737 4.32185 -0.0 -0.0 0.0 -8 -Lattice="5.698834095 0.0 0.0 0.0 6.454889636 0.0 0.0 0.0 5.543125511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26043357 stress="-0.70088 0.0 0.0 0.0 -75.13024 0.0 0.0 0.0 5.66602" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.84942 0.0 2.77156 -0.0 0.0 0.0 -In 0.0 3.22744 2.77156 0.0 0.0 0.0 -In 2.84942 3.22744 0.0 -0.0 -0.0 -0.0 -P 1.42471 1.61372 4.15734 0.0 0.0 -0.0 -P 4.27413 1.61372 1.38578 -0.0 -0.0 0.0 -P 1.42471 4.84117 1.38578 0.0 -0.0 0.0 -P 4.27413 4.84117 4.15734 -0.0 0.0 -0.0 -8 -Lattice="6.047426614 0.0 0.0 0.0 5.394476329 0.0 0.0 0.0 6.113570875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.50073488 stress="-19.0427 0.0 0.0 0.0 18.70133 0.0 0.0 0.0 -26.07485" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.02371 0.0 3.05679 0.0 0.0 0.0 -In 0.0 2.69724 3.05679 -0.0 -0.0 0.0 -In 3.02371 2.69724 0.0 -0.0 -0.0 -0.0 -P 1.51186 1.34862 4.58518 0.0 0.0 -0.0 -P 4.53557 1.34862 1.52839 -0.0 -0.0 -0.0 -P 1.51186 4.04586 1.52839 -0.0 -0.0 -0.0 -P 4.53557 4.04586 4.58518 -0.0 0.0 -0.0 -8 -Lattice="5.537903116 0.0 0.0 0.0 5.36301644 0.0 0.0 0.0 5.442353681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.54552229 stress="224.93576 0.0 0.0 0.0 233.05532 0.0 0.0 0.0 230.28635" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.76895 0.0 2.72118 -0.0 0.0 -0.0 -In 0.0 2.68151 2.72118 -0.0 0.0 -0.0 -In 2.76895 2.68151 0.0 0.0 0.0 -0.0 -P 1.38448 1.34075 4.08177 0.0 -0.0 0.0 -P 4.15343 1.34075 1.36059 -0.0 -0.0 0.0 -P 1.38448 4.02226 1.36059 0.0 -0.0 0.0 -P 4.15343 4.02226 4.08177 0.0 -0.0 0.0 -8 -Lattice="5.37895324 0.0 0.0 0.0 5.667040693 0.0 0.0 0.0 6.25924213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.33313359 stress="51.05721 0.0 0.0 0.0 40.77162 0.0 0.0 0.0 -20.70609" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.68948 0.0 3.12962 0.0 -0.0 -0.0 -In 0.0 2.83352 3.12962 0.0 0.0 0.0 -In 2.68948 2.83352 0.0 0.0 -0.0 0.0 -P 1.34474 1.41676 4.69443 -0.0 0.0 0.0 -P 4.03421 1.41676 1.56481 -0.0 -0.0 -0.0 -P 1.34474 4.25028 1.56481 -0.0 0.0 0.0 -P 4.03421 4.25028 4.69443 0.0 -0.0 -0.0 -8 -Lattice="5.553159217 0.0 0.0 0.0 5.854181466 0.0 0.0 0.0 5.462597775" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.08884104 stress="105.11857 0.0 0.0 0.0 80.43107 0.0 0.0 0.0 109.03794" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.77658 0.0 2.7313 -0.0 0.0 -0.0 -In 0.0 2.92709 2.7313 0.0 0.0 -0.0 -In 2.77658 2.92709 0.0 0.0 -0.0 -0.0 -P 1.38829 1.46355 4.09695 0.0 0.0 -0.0 -P 4.16487 1.46355 1.36565 -0.0 -0.0 0.0 -P 1.38829 4.39064 1.36565 -0.0 -0.0 0.0 -P 4.16487 4.39064 4.09695 -0.0 -0.0 0.0 -8 -Lattice="5.164000203 0.0 0.0 0.0 6.123484806 0.0 0.0 0.0 5.802796302" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14896174 stress="83.97636 0.0 0.0 0.0 23.67185 0.0 0.0 0.0 61.14606" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.582 0.0 2.9014 0.0 -0.0 0.0 -In 0.0 3.06174 2.9014 0.0 -0.0 -0.0 -In 2.582 3.06174 0.0 0.0 0.0 0.0 -P 1.291 1.53087 4.3521 -0.0 0.0 0.0 -P 3.873 1.53087 1.4507 -0.0 0.0 0.0 -P 1.291 4.59261 1.4507 -0.0 0.0 -0.0 -P 3.873 4.59261 4.3521 -0.0 0.0 0.0 -8 -Lattice="5.626260911 0.0 0.0 0.0 6.425812577 0.0 0.0 0.0 6.004405396" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.11551751 stress="-27.9589 0.0 0.0 0.0 -88.71169 0.0 0.0 0.0 -48.06491" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.81313 0.0 3.0022 -0.0 0.0 -0.0 -In 0.0 3.21291 3.0022 0.0 -0.0 -0.0 -In 2.81313 3.21291 0.0 -0.0 -0.0 0.0 -P 1.40657 1.60645 4.5033 -0.0 0.0 0.0 -P 4.2197 1.60645 1.5011 -0.0 -0.0 0.0 -P 1.40657 4.81936 1.5011 -0.0 -0.0 0.0 -P 4.2197 4.81936 4.5033 0.0 0.0 0.0 -8 -Lattice="5.129697471 0.0 0.0 0.0 5.767320009 0.0 0.0 0.0 6.442046064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.00238369 stress="56.78095 0.0 0.0 0.0 40.85232 0.0 0.0 0.0 -42.47399" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.56485 0.0 3.22102 0.0 -0.0 -0.0 -In 0.0 2.88366 3.22102 -0.0 0.0 -0.0 -In 2.56485 2.88366 0.0 0.0 -0.0 -0.0 -P 1.28242 1.44183 4.83153 0.0 -0.0 0.0 -P 3.84727 1.44183 1.61051 0.0 -0.0 0.0 -P 1.28242 4.32549 1.61051 -0.0 0.0 0.0 -P 3.84727 4.32549 4.83153 0.0 -0.0 0.0 -8 -Lattice="5.543200707 0.0 0.0 0.0 5.927435295 0.0 0.0 0.0 5.689124146" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51484545 stress="58.16765 0.0 0.0 0.0 29.53604 0.0 0.0 0.0 50.01719" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.7716 0.0 2.84456 -0.0 0.0 0.0 -In 0.0 2.96372 2.84456 -0.0 0.0 -0.0 -In 2.7716 2.96372 0.0 0.0 -0.0 0.0 -P 1.3858 1.48186 4.26684 -0.0 0.0 0.0 -P 4.1574 1.48186 1.42228 -0.0 -0.0 0.0 -P 1.3858 4.44558 1.42228 0.0 0.0 -0.0 -P 4.1574 4.44558 4.26684 0.0 -0.0 0.0 -8 -Lattice="5.418224958 0.0 0.0 0.0 5.14469084 0.0 0.0 0.0 5.852824904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.63011742 stress="219.94755 0.0 0.0 0.0 221.79648 0.0 0.0 0.0 180.91738" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.70911 0.0 2.92641 0.0 -0.0 -0.0 -In 0.0 2.57235 2.92641 0.0 0.0 -0.0 -In 2.70911 2.57235 0.0 0.0 -0.0 -0.0 -P 1.35456 1.28617 4.38962 -0.0 -0.0 0.0 -P 4.06367 1.28617 1.46321 0.0 0.0 0.0 -P 1.35456 3.85852 1.46321 -0.0 -0.0 0.0 -P 4.06367 3.85852 4.38962 -0.0 -0.0 0.0 -8 -Lattice="5.462052742 0.0 0.0 0.0 5.132835499 0.0 0.0 0.0 6.267459088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.50782974 stress="129.37155 0.0 0.0 0.0 131.15122 0.0 0.0 0.0 37.91854" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.73103 0.0 3.13373 -0.0 -0.0 0.0 -In 0.0 2.56642 3.13373 0.0 0.0 0.0 -In 2.73103 2.56642 0.0 0.0 -0.0 -0.0 -P 1.36551 1.28321 4.70059 -0.0 0.0 0.0 -P 4.09654 1.28321 1.56686 -0.0 0.0 0.0 -P 1.36551 3.84963 1.56686 0.0 0.0 -0.0 -P 4.09654 3.84963 4.70059 -0.0 0.0 -0.0 -8 -Lattice="5.159116851 0.0 0.0 0.0 5.837167486 0.0 0.0 0.0 6.224058881" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.19574518 stress="66.71882 0.0 0.0 0.0 42.8693 0.0 0.0 0.0 -3.48446" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 2.57956 0.0 3.11203 -0.0 -0.0 0.0 -In 0.0 2.91858 3.11203 -0.0 0.0 0.0 -In 2.57956 2.91858 0.0 0.0 -0.0 -0.0 -P 1.28978 1.45929 4.66804 -0.0 -0.0 -0.0 -P 3.86934 1.45929 1.55601 0.0 -0.0 -0.0 -P 1.28978 4.37788 1.55601 0.0 0.0 -0.0 -P 3.86934 4.37788 4.66804 -0.0 0.0 -0.0 -8 -Lattice="6.183967222 0.0 0.0 0.0 5.909328794 0.0 0.0 0.0 6.457218549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.44663736 stress="-81.077 0.0 0.0 0.0 -64.62832 0.0 0.0 0.0 -103.99442" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.09198 0.0 3.22861 -0.0 -0.0 0.0 -In 0.0 2.95466 3.22861 0.0 -0.0 -0.0 -In 3.09198 2.95466 0.0 0.0 -0.0 -0.0 -P 1.54599 1.47733 4.84291 0.0 0.0 0.0 -P 4.63798 1.47733 1.6143 0.0 0.0 0.0 -P 1.54599 4.432 1.6143 -0.0 0.0 0.0 -P 4.63798 4.432 4.84291 0.0 0.0 0.0 -8 -Lattice="5.976962092 0.0 0.0 0.0 5.796232786 0.0 0.0 0.0 5.449500568" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.51944094 stress="17.96841 0.0 0.0 0.0 35.37541 0.0 0.0 0.0 54.1069" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.98848 0.0 2.72475 -0.0 -0.0 -0.0 -In 0.0 2.89812 2.72475 -0.0 0.0 0.0 -In 2.98848 2.89812 0.0 -0.0 -0.0 0.0 -P 1.49424 1.44906 4.08713 0.0 -0.0 -0.0 -P 4.48272 1.44906 1.36238 -0.0 -0.0 -0.0 -P 1.49424 4.34717 1.36238 -0.0 -0.0 -0.0 -P 4.48272 4.34717 4.08713 0.0 -0.0 -0.0 -8 -Lattice="5.543035336 0.0 0.0 0.0 6.187252663 0.0 0.0 0.0 5.793060367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55319409 stress="16.64677 0.0 0.0 0.0 -34.09028 0.0 0.0 0.0 3.73947" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 2.77152 0.0 2.89653 0.0 -0.0 -0.0 -In 0.0 3.09363 2.89653 0.0 0.0 -0.0 -In 2.77152 3.09363 0.0 -0.0 -0.0 0.0 -P 1.38576 1.54681 4.3448 -0.0 -0.0 0.0 -P 4.15728 1.54681 1.44827 -0.0 0.0 0.0 -P 1.38576 4.64044 1.44827 0.0 -0.0 0.0 -P 4.15728 4.64044 4.3448 -0.0 0.0 0.0 -8 -Lattice="5.969151904 0.0 0.0 0.0 6.253439837 0.0 0.0 0.0 5.855535247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26396663 stress="-50.88117 0.0 0.0 0.0 -74.77602 0.0 0.0 0.0 -43.66223" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.98458 0.0 2.92777 -0.0 0.0 -0.0 -In 0.0 3.12672 2.92777 -0.0 0.0 -0.0 -In 2.98458 3.12672 0.0 -0.0 0.0 0.0 -P 1.49229 1.56336 4.39165 -0.0 0.0 0.0 -P 4.47686 1.56336 1.46388 0.0 -0.0 -0.0 -P 1.49229 4.69008 1.46388 -0.0 -0.0 0.0 -P 4.47686 4.69008 4.39165 0.0 0.0 0.0 -8 -Lattice="5.903810091 0.0 0.0 0.0 6.179445546 0.0 0.0 0.0 5.425204727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.5080721 stress="-1.65172 0.0 0.0 0.0 -30.38897 0.0 0.0 0.0 22.86426" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.95191 0.0 2.7126 0.0 0.0 -0.0 -In 0.0 3.08972 2.7126 -0.0 0.0 0.0 -In 2.95191 3.08972 0.0 -0.0 -0.0 0.0 -P 1.47595 1.54486 4.0689 0.0 -0.0 -0.0 -P 4.42786 1.54486 1.3563 -0.0 0.0 -0.0 -P 1.47595 4.63458 1.3563 -0.0 -0.0 -0.0 -P 4.42786 4.63458 4.0689 -0.0 0.0 -0.0 -8 -Lattice="5.247098971 0.0 0.0 0.0 6.163304716 0.0 0.0 0.0 6.265147325" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26933466 stress="13.63391 0.0 0.0 0.0 -34.47749 0.0 0.0 0.0 -46.4596" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 -0.0 -In 2.62355 0.0 3.13257 -0.0 0.0 0.0 -In 0.0 3.08165 3.13257 0.0 -0.0 0.0 -In 2.62355 3.08165 0.0 -0.0 0.0 0.0 -P 1.31177 1.54083 4.69886 0.0 -0.0 -0.0 -P 3.93532 1.54083 1.56629 0.0 0.0 -0.0 -P 1.31177 4.62248 1.56629 0.0 -0.0 -0.0 -P 3.93532 4.62248 4.69886 0.0 -0.0 0.0 -8 -Lattice="5.604587644 0.0 0.0 0.0 5.694528123 0.0 0.0 0.0 5.075585266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.530783 stress="218.16431 0.0 0.0 0.0 209.47688 0.0 0.0 0.0 229.33632" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.80229 0.0 2.53779 -0.0 -0.0 0.0 -In 0.0 2.84726 2.53779 -0.0 0.0 -0.0 -In 2.80229 2.84726 0.0 0.0 -0.0 0.0 -P 1.40115 1.42363 3.80669 -0.0 -0.0 -0.0 -P 4.20344 1.42363 1.2689 0.0 0.0 0.0 -P 1.40115 4.2709 1.2689 -0.0 -0.0 0.0 -P 4.20344 4.2709 3.80669 0.0 0.0 -0.0 -8 -Lattice="5.845265816 0.0 0.0 0.0 6.03552528 0.0 0.0 0.0 5.447313711" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.55583708 stress="19.51443 0.0 0.0 0.0 0.60686 0.0 0.0 0.0 41.08188" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.92263 0.0 2.72366 -0.0 -0.0 -0.0 -In 0.0 3.01776 2.72366 -0.0 0.0 0.0 -In 2.92263 3.01776 0.0 0.0 -0.0 0.0 -P 1.46132 1.50888 4.08549 -0.0 -0.0 -0.0 -P 4.38395 1.50888 1.36183 -0.0 0.0 0.0 -P 1.46132 4.52664 1.36183 -0.0 0.0 0.0 -P 4.38395 4.52664 4.08549 -0.0 0.0 -0.0 -8 -Lattice="5.279679707 0.0 0.0 0.0 5.360320773 0.0 0.0 0.0 5.919964198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.13792633 stress="185.02792 0.0 0.0 0.0 183.91377 0.0 0.0 0.0 137.22234" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.63984 0.0 2.95998 -0.0 -0.0 -0.0 -In 0.0 2.68016 2.95998 0.0 -0.0 -0.0 -In 2.63984 2.68016 0.0 0.0 -0.0 0.0 -P 1.31992 1.34008 4.43997 0.0 0.0 0.0 -P 3.95976 1.34008 1.47999 -0.0 0.0 0.0 -P 1.31992 4.02024 1.47999 0.0 0.0 0.0 -P 3.95976 4.02024 4.43997 -0.0 0.0 0.0 -8 -Lattice="5.183921808 0.0 0.0 0.0 5.295214897 0.0 0.0 0.0 6.158564962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.03710464 stress="177.65792 0.0 0.0 0.0 178.1271 0.0 0.0 0.0 92.69727" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 -0.0 -In 2.59196 0.0 3.07928 0.0 -0.0 -0.0 -In 0.0 2.64761 3.07928 0.0 0.0 0.0 -In 2.59196 2.64761 0.0 -0.0 0.0 0.0 -P 1.29598 1.3238 4.61892 -0.0 -0.0 0.0 -P 3.88794 1.3238 1.53964 -0.0 -0.0 0.0 -P 1.29598 3.97141 1.53964 -0.0 0.0 0.0 -P 3.88794 3.97141 4.61892 -0.0 0.0 0.0 -8 -Lattice="6.118167644 0.0 0.0 0.0 6.258768863 0.0 0.0 0.0 6.175068392" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.54088985 stress="-78.64809 0.0 0.0 0.0 -88.77096 0.0 0.0 0.0 -82.52329" pbc="T T T" -In 0.0 0.0 0.0 -0.0 0.0 0.0 -In 3.05908 0.0 3.08753 -0.0 -0.0 -0.0 -In 0.0 3.12938 3.08753 0.0 -0.0 0.0 -In 3.05908 3.12938 0.0 0.0 -0.0 -0.0 -P 1.52954 1.56469 4.6313 0.0 0.0 -0.0 -P 4.58863 1.56469 1.54377 0.0 0.0 -0.0 -P 1.52954 4.69408 1.54377 0.0 0.0 -0.0 -P 4.58863 4.69408 4.6313 0.0 0.0 -0.0 -8 -Lattice="5.686792834 0.0 0.0 0.0 5.959301253 0.0 0.0 0.0 5.382774713" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.29103906 stress="71.8155 0.0 0.0 0.0 45.71613 0.0 0.0 0.0 85.4987" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.8434 0.0 2.69139 -0.0 0.0 0.0 -In 0.0 2.97965 2.69139 -0.0 0.0 -0.0 -In 2.8434 2.97965 0.0 0.0 -0.0 -0.0 -P 1.4217 1.48983 4.03708 -0.0 0.0 -0.0 -P 4.26509 1.48983 1.34569 0.0 -0.0 -0.0 -P 1.4217 4.46948 1.34569 -0.0 0.0 0.0 -P 4.26509 4.46948 4.03708 0.0 0.0 -0.0 -8 -Lattice="6.422195713 0.0 0.0 0.0 5.210368041 0.0 0.0 0.0 5.689365861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.05365894 stress="-40.00733 0.0 0.0 0.0 57.86851 0.0 0.0 0.0 45.85031" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 0.0 -In 3.2111 0.0 2.84468 0.0 0.0 0.0 -In 0.0 2.60518 2.84468 0.0 0.0 0.0 -In 3.2111 2.60518 0.0 -0.0 -0.0 -0.0 -P 1.60555 1.30259 4.26702 0.0 0.0 -0.0 -P 4.81665 1.30259 1.42234 0.0 -0.0 -0.0 -P 1.60555 3.90778 1.42234 -0.0 -0.0 -0.0 -P 4.81665 3.90778 4.26702 -0.0 -0.0 -0.0 -8 -Lattice="5.452371457 0.0 0.0 0.0 5.678656815 0.0 0.0 0.0 5.710736321" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.07517253 stress="113.212 0.0 0.0 0.0 100.42856 0.0 0.0 0.0 97.79715" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.72619 0.0 2.85537 0.0 -0.0 -0.0 -In 0.0 2.83933 2.85537 -0.0 0.0 0.0 -In 2.72619 2.83933 0.0 -0.0 0.0 -0.0 -P 1.36309 1.41966 4.28305 -0.0 -0.0 0.0 -P 4.08928 1.41966 1.42768 0.0 -0.0 -0.0 -P 1.36309 4.25899 1.42768 0.0 -0.0 0.0 -P 4.08928 4.25899 4.28305 -0.0 -0.0 -0.0 -8 -Lattice="5.791678798 0.0 0.0 0.0 5.942216924 0.0 0.0 0.0 5.648700671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67858527 stress="14.3996 0.0 0.0 0.0 1.56815 0.0 0.0 0.0 23.48432" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 2.89584 0.0 2.82435 0.0 0.0 -0.0 -In 0.0 2.97111 2.82435 0.0 0.0 0.0 -In 2.89584 2.97111 0.0 0.0 -0.0 0.0 -P 1.44792 1.48555 4.23653 -0.0 -0.0 -0.0 -P 4.34376 1.48555 1.41218 0.0 0.0 -0.0 -P 1.44792 4.45666 1.41218 0.0 0.0 -0.0 -P 4.34376 4.45666 4.23653 0.0 -0.0 -0.0 -8 -Lattice="6.483141326 0.0 0.0 0.0 6.363597804 0.0 0.0 0.0 5.571126537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.49215139 stress="-100.30423 0.0 0.0 0.0 -88.52436 0.0 0.0 0.0 -43.01982" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 0.0 -In 3.24157 0.0 2.78556 0.0 -0.0 -0.0 -In 0.0 3.1818 2.78556 0.0 0.0 -0.0 -In 3.24157 3.1818 0.0 -0.0 0.0 0.0 -P 1.62079 1.5909 4.17834 0.0 -0.0 0.0 -P 4.86236 1.5909 1.39278 -0.0 -0.0 -0.0 -P 1.62079 4.7727 1.39278 0.0 0.0 0.0 -P 4.86236 4.7727 4.17834 -0.0 -0.0 -0.0 -8 -Lattice="5.466907365 0.0 0.0 0.0 6.284114065 0.0 0.0 0.0 5.97307703" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40770728 stress="1.71324 0.0 0.0 0.0 -57.03285 0.0 0.0 0.0 -24.77673" pbc="T T T" -In 0.0 0.0 0.0 -0.0 -0.0 -0.0 -In 2.73345 0.0 2.98654 -0.0 0.0 0.0 -In 0.0 3.14206 2.98654 -0.0 -0.0 0.0 -In 2.73345 3.14206 0.0 0.0 0.0 0.0 -P 1.36673 1.57103 4.47981 0.0 -0.0 -0.0 -P 4.10018 1.57103 1.49327 -0.0 0.0 -0.0 -P 1.36673 4.71309 1.49327 0.0 -0.0 0.0 -P 4.10018 4.71309 4.47981 0.0 0.0 -0.0 -8 -Lattice="5.208186152 0.0 0.0 0.0 5.885134536 0.0 0.0 0.0 6.283800559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.27252129 stress="46.29456 0.0 0.0 0.0 20.04496 0.0 0.0 0.0 -27.11524" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 2.60409 0.0 3.1419 0.0 -0.0 0.0 -In 0.0 2.94257 3.1419 -0.0 0.0 -0.0 -In 2.60409 2.94257 0.0 -0.0 -0.0 -0.0 -P 1.30205 1.47128 4.71285 0.0 0.0 0.0 -P 3.90614 1.47128 1.57095 0.0 0.0 0.0 -P 1.30205 4.41385 1.57095 0.0 0.0 0.0 -P 3.90614 4.41385 4.71285 0.0 0.0 0.0 -8 -Lattice="5.90728341 0.0 0.0 0.0 5.603936749 0.0 0.0 0.0 6.036775457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.64865823 stress="-9.77208 0.0 0.0 0.0 9.14836 0.0 0.0 0.0 -21.81654" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.95364 0.0 3.01839 0.0 0.0 -0.0 -In 0.0 2.80197 3.01839 -0.0 -0.0 -0.0 -In 2.95364 2.80197 0.0 0.0 0.0 -0.0 -P 1.47682 1.40098 4.52758 0.0 -0.0 0.0 -P 4.43046 1.40098 1.50919 -0.0 0.0 -0.0 -P 1.47682 4.20295 1.50919 0.0 0.0 0.0 -P 4.43046 4.20295 4.52758 0.0 -0.0 -0.0 -8 -Lattice="6.49154338 0.0 0.0 0.0 5.91684351 0.0 0.0 0.0 5.372292087" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.13954779 stress="-81.59603 0.0 0.0 0.0 -18.3668 0.0 0.0 0.0 3.9013" pbc="T T T" -In 0.0 0.0 0.0 0.0 0.0 -0.0 -In 3.24577 0.0 2.68615 -0.0 -0.0 -0.0 -In 0.0 2.95842 2.68615 -0.0 -0.0 -0.0 -In 3.24577 2.95842 0.0 0.0 -0.0 0.0 -P 1.62289 1.47921 4.02922 0.0 0.0 0.0 -P 4.86866 1.47921 1.34307 0.0 -0.0 0.0 -P 1.62289 4.43763 1.34307 -0.0 -0.0 0.0 -P 4.86866 4.43763 4.02922 0.0 -0.0 0.0 -8 -Lattice="5.125429726 0.0 0.0 0.0 6.291963067 0.0 0.0 0.0 5.882312057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16755307 stress="57.69042 0.0 0.0 0.0 -19.06845 0.0 0.0 0.0 31.60364" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 2.56271 0.0 2.94116 0.0 0.0 -0.0 -In 0.0 3.14598 2.94116 0.0 -0.0 0.0 -In 2.56271 3.14598 0.0 0.0 0.0 -0.0 -P 1.28136 1.57299 4.41173 -0.0 -0.0 -0.0 -P 3.84407 1.57299 1.47058 -0.0 0.0 -0.0 -P 1.28136 4.71897 1.47058 -0.0 0.0 -0.0 -P 3.84407 4.71897 4.41173 -0.0 0.0 -0.0 -8 -Lattice="6.499830023 0.0 0.0 0.0 5.414690691 0.0 0.0 0.0 5.66910538" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14767289 stress="-72.37859 0.0 0.0 0.0 23.3937 0.0 0.0 0.0 15.26182" pbc="T T T" -In 0.0 0.0 0.0 0.0 -0.0 0.0 -In 3.24992 0.0 2.83455 0.0 -0.0 -0.0 -In 0.0 2.70735 2.83455 0.0 0.0 -0.0 -In 3.24992 2.70735 0.0 -0.0 0.0 -0.0 -P 1.62496 1.35367 4.25183 -0.0 -0.0 0.0 -P 4.87487 1.35367 1.41728 0.0 0.0 0.0 -P 1.62496 4.06102 1.41728 -0.0 -0.0 0.0 -P 4.87487 4.06102 4.25183 -0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/aIn.xyz deleted file mode 100644 index 9899b2928c..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aIn.xyz +++ /dev/null @@ -1,11772 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" -In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 -In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 -In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 -In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 -In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 -In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 -In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 -In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 -In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 -In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 -In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 -In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 -In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 -In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 -In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 -In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 -In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 -In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 -In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 -In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 -In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 -In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 -In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 -In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 -In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 -In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 -In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 -In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 -In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 -In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 -In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 -In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 -In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 -In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 -In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 -In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 -In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 -In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 -In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 -In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 -In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 -In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 -In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 -In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 -In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 -In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 -In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 -In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 -In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 -In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 -In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 -In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 -In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 -In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 -In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 -In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 -In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 -In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 -In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 -In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 -In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 -In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 -In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 -In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 -In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 -In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 -In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 -In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 -In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 -In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 -In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 -In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 -In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 -In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 -In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 -In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 -In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 -In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 -In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 -In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 -In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 -In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 -In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 -In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 -In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 -In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 -In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 -In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 -In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 -In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 -In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 -In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 -In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 -In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 -In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 -In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 -In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 -In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 -In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 -In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 -In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 -In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 -In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 -In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 -In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 -In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 -In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 -In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 -In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 -P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 -P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 -P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 -P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 -P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 -P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 -P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 -P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 -P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 -P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 -P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 -P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 -P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 -P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 -P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 -P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 -P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 -P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 -P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 -P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 -P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 -P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 -P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 -P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 -P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 -P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 -P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 -P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 -P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 -P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 -P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 -P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 -P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 -P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 -P 11.70959 2.9263 5.85476 -0.000633 -0.002373 -0.002492 -P 5.85476 11.70959 2.9263 -0.002492 -0.000633 -0.002373 -P 2.9263 11.70959 5.85476 -0.002373 -0.000633 -0.002492 -P 5.85476 2.9263 11.70959 -0.002492 -0.002373 -0.000633 -P 2.9263 5.85476 11.70959 -0.002373 -0.002492 -0.000633 -P 5.84159 5.84159 2.90891 -0.00183 -0.00183 0.001138 -P 5.84159 2.90891 5.84159 -0.00183 0.001138 -0.00183 -P 2.90891 5.84159 5.84159 0.001138 -0.00183 -0.00183 -P 14.66697 14.66697 8.78034 -0.012778 -0.012778 -0.004754 -P 14.66697 8.78034 14.66697 -0.012778 -0.004754 -0.012778 -P 8.78034 14.66697 14.66697 -0.004754 -0.012778 -0.012778 -P 14.6433 8.78726 2.92065 0.005097 -0.004577 -0.004463 -P 14.6433 2.92065 8.78726 0.005097 -0.004463 -0.004577 -P 8.78726 14.6433 2.92065 -0.004577 0.005097 -0.004463 -P 8.78726 2.92065 14.6433 -0.004577 -0.004463 0.005097 -P 2.92065 14.6433 8.78726 -0.004463 0.005097 -0.004577 -P 2.92065 8.78726 14.6433 -0.004463 -0.004577 0.005097 -P 8.7695 2.90238 2.90238 -0.003639 0.002396 0.002396 -P 2.90238 8.7695 2.90238 0.002396 -0.003639 0.002396 -P 2.90238 2.90238 8.7695 0.002396 0.002396 -0.003639 -P 0.00121 11.70968 8.78299 -0.002383 0.000863 0.002387 -P 0.00121 8.78299 11.70968 -0.002383 0.002387 0.000863 -P 11.70968 0.00121 8.78299 0.000863 -0.002383 0.002387 -P 8.78299 0.00121 11.70968 0.002387 -0.002383 0.000863 -P 11.70968 8.78299 0.00121 0.000863 0.002387 -0.002383 -P 8.78299 11.70968 0.00121 0.002387 0.000863 -0.002383 -P 17.56015 8.78122 5.85478 0.000217 0.000474 0.000657 -P 17.56015 5.85478 8.78122 0.000217 0.000657 0.000474 -P 8.78122 17.56015 5.85478 0.000474 0.000217 0.000657 -P 5.85478 17.56015 8.78122 0.000657 0.000217 0.000474 -P 8.78122 5.85478 17.56015 0.000474 0.000657 0.000217 -P 5.85478 8.78122 17.56015 0.000657 0.000474 0.000217 -P 14.64327 14.64327 14.64327 -0.003689 -0.003689 -0.003689 -P 14.63507 14.63507 2.93395 -0.001662 -0.001662 -0.000444 -P 14.63507 2.93395 14.63507 -0.001662 -0.000444 -0.001662 -P 2.93395 14.63507 14.63507 -0.000444 -0.001662 -0.001662 -P 14.63231 2.92757 2.92757 0.001179 -0.002343 -0.002343 -P 2.92757 14.63231 2.92757 -0.002343 0.001179 -0.002343 -P 2.92757 2.92757 14.63231 -0.002343 -0.002343 0.001179 -P 2.92179 2.92179 2.92179 -0.000604 -0.000604 -0.000604 -P 0.01022 14.64344 11.71334 -0.004438 -0.001767 -0.003115 -P 0.01022 11.71334 14.64344 -0.004438 -0.003115 -0.001767 -P 14.64344 0.01022 11.71334 -0.001767 -0.004438 -0.003115 -P 14.64344 11.71334 0.01022 -0.001767 -0.003115 -0.004438 -P 11.71334 0.01022 14.64344 -0.003115 -0.004438 -0.001767 -P 11.71334 14.64344 0.01022 -0.003115 -0.001767 -0.004438 -P 17.56021 14.63365 5.85464 -0.00142 0.002561 -0.000121 -P 14.63365 17.56021 5.85464 0.002561 -0.00142 -0.000121 -P 17.56021 5.85464 14.63365 -0.00142 -0.000121 0.002561 -P 14.63365 5.85464 17.56021 0.002561 -0.000121 -0.00142 -P 0.00219 11.70923 2.93091 -0.000809 -0.000336 -0.000907 -P 5.85464 17.56021 14.63365 -0.000121 -0.00142 0.002561 -P 5.85464 14.63365 17.56021 -0.000121 0.002561 -0.00142 -P 11.70923 0.00219 2.93091 -0.000336 -0.000809 -0.000907 -P 0.00219 2.93091 11.70923 -0.000809 -0.000907 -0.000336 -P 11.70923 2.93091 0.00219 -0.000336 -0.000907 -0.000809 -P 17.55445 5.84981 2.92221 0.002319 -0.003356 -0.001774 -P 2.93091 0.00219 11.70923 -0.000907 -0.000809 -0.000336 -P 17.55445 2.92221 5.84981 0.002319 -0.001774 -0.003356 -P 2.93091 11.70923 0.00219 -0.000907 -0.000336 -0.000809 -P 5.84981 17.55445 2.92221 -0.003356 0.002319 -0.001774 -P 2.92221 17.55445 5.84981 -0.001774 0.002319 -0.003356 -P 5.84981 2.92221 17.55445 -0.003356 -0.001774 0.002319 -P 2.92221 5.84981 17.55445 -0.001774 -0.003356 0.002319 -P 0.00442 0.00442 8.77849 -0.001862 -0.001862 -0.006868 -P 0.00442 8.77849 0.00442 -0.001862 -0.006868 -0.001862 -P 8.77849 0.00442 0.00442 -0.006868 -0.001862 -0.001862 -P 0.00407 0.00407 14.63617 -0.002113 -0.002113 -0.001484 -P 0.00407 14.63617 0.00407 -0.002113 -0.001484 -0.002113 -P 14.63617 0.00407 0.00407 -0.001484 -0.002113 -0.002113 -P 17.56004 17.56004 2.92728 -0.000853 -0.000853 -0.002169 -P 17.56004 2.92728 17.56004 -0.000853 -0.002169 -0.000853 -P 2.92728 17.56004 17.56004 -0.002169 -0.000853 -0.000853 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94040106 stress="-7.13971 0.46679 0.46679 0.46679 -7.13971 0.46679 0.46679 0.46679 -7.13971" pbc="T T T" -In 8.81566 8.81566 8.81566 -0.031344 -0.031344 -0.031344 -In 10.33455 10.33455 10.33455 0.129518 0.129518 0.129518 -In 10.26356 7.20805 7.20805 0.156116 -0.084133 -0.084133 -In 7.20805 10.26356 7.20805 -0.084133 0.156116 -0.084133 -In 7.20805 7.20805 10.26356 -0.084133 -0.084133 0.156116 -In 13.1615 10.25619 7.34119 0.004738 -0.023805 -0.01959 -In 13.1615 7.34119 10.25619 0.004738 -0.01959 -0.023805 -In 10.25619 13.1615 7.34119 -0.023805 0.004738 -0.01959 -In 10.25619 7.34119 13.1615 -0.023805 -0.01959 0.004738 -In 7.34119 13.1615 10.25619 -0.01959 0.004738 -0.023805 -In 7.34119 10.25619 13.1615 -0.01959 -0.023805 0.004738 -In 10.24253 10.24253 4.39265 -0.000566 -0.000566 0.009321 -In 10.24253 4.39265 10.24253 -0.000566 0.009321 -0.000566 -In 4.39265 10.24253 10.24253 0.009321 -0.000566 -0.000566 -In 7.30562 7.30562 4.36598 0.00494 0.00494 0.000987 -In 7.30562 4.36598 7.30562 0.00494 0.000987 0.00494 -In 4.36598 7.30562 7.30562 0.000987 0.00494 0.00494 -In 13.22097 13.22097 10.26274 0.007662 0.007662 0.014231 -In 13.22097 10.26274 13.22097 0.007662 0.014231 0.007662 -In 10.26274 13.22097 13.22097 0.014231 0.007662 0.007662 -In 13.18419 7.3194 4.38079 -5.3e-5 0.013674 0.002012 -In 13.18419 4.38079 7.3194 -5.3e-5 0.002012 0.013674 -In 7.3194 13.18419 4.38079 0.013674 -5.3e-5 0.002012 -In 4.38079 13.18419 7.3194 0.002012 -5.3e-5 0.013674 -In 7.3194 4.38079 13.18419 0.013674 0.002012 -5.3e-5 -In 4.38079 7.3194 13.18419 0.002012 0.013674 -5.3e-5 -In 10.25057 4.3483 4.3483 0.002378 0.000818 0.000818 -In 4.3483 10.25057 4.3483 0.000818 0.002378 0.000818 -In 4.3483 4.3483 10.25057 0.000818 0.000818 0.002378 -In 16.09748 10.25227 10.25227 0.005119 -0.003691 -0.003691 -In 10.25227 16.09748 10.25227 -0.003691 0.005119 -0.003691 -In 10.25227 10.25227 16.09748 -0.003691 -0.003691 0.005119 -In 16.09542 7.32242 7.32242 -0.001137 -0.003806 -0.003806 -In 13.1704 13.1704 4.39696 -0.000308 -0.000308 -0.003576 -In 13.1704 4.39696 13.1704 -0.000308 -0.003576 -0.000308 -In 7.32242 16.09542 7.32242 -0.003806 -0.001137 -0.003806 -In 7.32242 7.32242 16.09542 -0.003806 -0.003806 -0.001137 -In 4.39696 13.1704 13.1704 -0.003576 -0.000308 -0.000308 -In 10.24506 7.31832 1.46198 0.000486 -0.001602 0.002308 -In 7.31832 10.24506 1.46198 -0.001602 0.000486 0.002308 -In 10.24506 1.46198 7.31832 0.000486 0.002308 -0.001602 -In 7.31832 1.46198 10.24506 -0.001602 0.002308 0.000486 -In 1.46198 10.24506 7.31832 0.002308 0.000486 -0.001602 -In 1.46198 7.31832 10.24506 0.002308 -0.001602 0.000486 -In 4.38404 4.38404 4.38404 -0.000632 -0.000632 -0.000632 -In 16.09749 13.1717 7.31989 0.003862 -0.001931 -0.002706 -In 13.1717 16.09749 7.31989 -0.001931 0.003862 -0.002706 -In 16.09749 7.31989 13.1717 0.003862 -0.002706 -0.001931 -In 13.1717 7.31989 16.09749 -0.001931 -0.002706 0.003862 -In 7.31989 16.09749 13.1717 -0.002706 0.003862 -0.001931 -In 7.31989 13.1717 16.09749 -0.002706 -0.001931 0.003862 -In 16.09756 10.24833 4.39504 -0.001627 -0.004254 -0.003944 -In 16.09756 4.39504 10.24833 -0.001627 -0.003944 -0.004254 -In 10.24833 16.09756 4.39504 -0.004254 -0.001627 -0.003944 -In 10.24833 4.39504 16.09756 -0.004254 -0.003944 -0.001627 -In 4.39504 16.09756 10.24833 -0.003944 -0.001627 -0.004254 -In 4.39504 10.24833 16.09756 -0.003944 -0.004254 -0.001627 -In 13.17224 10.24796 1.46373 0.002657 -0.00177 0.004009 -In 10.24796 13.17224 1.46373 -0.00177 0.002657 0.004009 -In 13.17224 1.46373 10.24796 0.002657 0.004009 -0.00177 -In 10.24796 1.46373 13.17224 -0.00177 0.004009 0.002657 -In 1.46373 13.17224 10.24796 0.004009 0.002657 -0.00177 -In 1.46373 10.24796 13.17224 0.004009 -0.00177 0.002657 -In 7.31422 4.38512 1.45156 0.001237 -0.000808 -0.000333 -In 7.31422 1.45156 4.38512 0.001237 -0.000333 -0.000808 -In 4.38512 7.31422 1.45156 -0.000808 0.001237 -0.000333 -In 4.38512 1.45156 7.31422 -0.000808 -0.000333 0.001237 -In 1.45156 7.31422 4.38512 -0.000333 0.001237 -0.000808 -In 1.45156 4.38512 7.31422 -0.000333 -0.000808 0.001237 -In 16.1146 13.18375 13.18375 0.00088 0.003931 0.003931 -In 13.18375 16.1146 13.18375 0.003931 0.00088 0.003931 -In 13.18375 13.18375 16.1146 0.003931 0.003931 0.00088 -In 16.09485 4.38929 4.38929 -0.001129 0.002802 0.002802 -In 4.38929 16.09485 4.38929 0.002802 -0.001129 0.002802 -In 4.38929 4.38929 16.09485 0.002802 0.002802 -0.001129 -In 13.17419 4.39253 1.46251 -0.001207 0.000373 0.002821 -In 13.17419 1.46251 4.39253 -0.001207 0.002821 0.000373 -In 4.39253 13.17419 1.46251 0.000373 -0.001207 0.002821 -In 1.46251 13.17419 4.39253 0.002821 -0.001207 0.000373 -In 4.39253 1.46251 13.17419 0.000373 0.002821 -0.001207 -In 1.46251 4.39253 13.17419 0.002821 0.000373 -0.001207 -In 16.11586 16.11586 10.25326 0.000201 0.000201 0.004375 -In 16.11586 10.25326 16.11586 0.000201 0.004375 0.000201 -In 10.25326 16.11586 16.11586 0.004375 0.000201 0.000201 -In 16.09781 7.31613 1.45942 -0.000551 0.005367 0.002499 -In 16.09781 1.45942 7.31613 -0.000551 0.002499 0.005367 -In 7.31613 16.09781 1.45942 0.005367 -0.000551 0.002499 -In 1.45942 16.09781 7.31613 0.002499 -0.000551 0.005367 -In 7.31613 1.45942 16.09781 0.005367 0.002499 -0.000551 -In 1.45942 7.31613 16.09781 0.002499 0.005367 -0.000551 -In 10.25022 1.45581 1.45581 0.000656 -0.000535 -0.000535 -In 1.45581 10.25022 1.45581 -0.000535 0.000656 -0.000535 -In 1.45581 1.45581 10.25022 -0.000535 -0.000535 0.000656 -In 16.09829 16.09829 4.39325 0.001035 0.001035 -0.000219 -In 16.09829 4.39325 16.09829 0.001035 -0.000219 0.001035 -In 16.10234 13.17659 1.47231 0.001152 0.001123 -0.000861 -In 4.39325 16.09829 16.09829 -0.000219 0.001035 0.001035 -In 13.17659 16.10234 1.47231 0.001123 0.001152 -0.000861 -In 16.10234 1.47231 13.17659 0.001152 -0.000861 0.001123 -In 13.17659 1.47231 16.10234 0.001123 -0.000861 0.001152 -In 1.47231 16.10234 13.17659 -0.000861 0.001152 0.001123 -In 1.47231 13.17659 16.10234 -0.000861 0.001123 0.001152 -In 4.38888 1.46122 1.46122 0.001583 0.000668 0.000668 -In 1.46122 4.38888 1.46122 0.000668 0.001583 0.000668 -In 1.46122 1.46122 4.38888 0.000668 0.000668 0.001583 -In 16.1045 16.1045 16.1045 0.001556 0.001556 0.001556 -In 16.09894 1.4656 1.4656 0.000827 0.001229 0.001229 -In 1.4656 16.09894 1.4656 0.001229 0.000827 0.001229 -In 1.4656 1.4656 16.09894 0.001229 0.001229 0.000827 -P 11.76717 11.76717 8.81763 0.004438 0.004438 -0.037545 -P 11.76717 8.81763 11.76717 0.004438 -0.037545 0.004438 -P 8.81763 11.76717 11.76717 -0.037545 0.004438 0.004438 -P 11.72031 8.78184 5.84826 0.025446 -0.007118 -0.029785 -P 11.72031 5.84826 8.78184 0.025446 -0.029785 -0.007118 -P 8.78184 11.72031 5.84826 -0.007118 0.025446 -0.029785 -P 8.78184 5.84826 11.72031 -0.007118 -0.029785 0.025446 -P 5.84826 11.72031 8.78184 -0.029785 0.025446 -0.007118 -P 5.84826 8.78184 11.72031 -0.029785 -0.007118 0.025446 -P 8.75632 5.7878 5.7878 -0.010174 -0.009276 -0.009276 -P 5.7878 8.75632 5.7878 -0.009276 -0.010174 -0.009276 -P 5.7878 5.7878 8.75632 -0.009276 -0.009276 -0.010174 -P 14.63598 8.78715 8.78715 -0.002645 0.003143 0.003143 -P 8.78715 14.63598 8.78715 0.003143 -0.002645 0.003143 -P 8.78715 8.78715 14.63598 0.003143 0.003143 -0.002645 -P 8.77965 8.77965 2.92598 0.002018 0.002018 0.001879 -P 8.77965 2.92598 8.77965 0.002018 0.001879 0.002018 -P 2.92598 8.77965 8.77965 0.001879 0.002018 0.002018 -P 14.65326 11.72455 11.72455 -0.004225 -0.005507 -0.005507 -P 11.72455 14.65326 11.72455 -0.005507 -0.004225 -0.005507 -P 11.72455 11.72455 14.65326 -0.005507 -0.005507 -0.004225 -P 14.6313 11.70546 5.86033 -0.0032 0.003198 0.004205 -P 11.70546 14.6313 5.86033 0.003198 -0.0032 0.004205 -P 14.6313 5.86033 11.70546 -0.0032 0.004205 0.003198 -P 11.70546 5.86033 14.6313 0.003198 0.004205 -0.0032 -P 5.86033 14.6313 11.70546 0.004205 -0.0032 0.003198 -P 5.86033 11.70546 14.6313 0.004205 0.003198 -0.0032 -P 14.63582 5.85602 5.85602 -0.001344 -0.001798 -0.001798 -P 11.70828 11.70828 2.92904 -0.000969 -0.000969 0.00203 -P 11.70828 2.92904 11.70828 -0.000969 0.00203 -0.000969 -P 5.85602 14.63582 5.85602 -0.001798 -0.001344 -0.001798 -P 5.85602 5.85602 14.63582 -0.001798 -0.001798 -0.001344 -P 2.92904 11.70828 11.70828 0.00203 -0.000969 -0.000969 -P 11.70955 5.85464 2.92618 0.001909 0.001258 0.000615 -P 11.70955 2.92618 5.85464 0.001909 0.000615 0.001258 -P 5.85464 11.70955 2.92618 0.001258 0.001909 0.000615 -P 2.92618 11.70955 5.85464 0.000615 0.001909 0.001258 -P 5.85464 2.92618 11.70955 0.001258 0.000615 0.001909 -P 2.92618 5.85464 11.70955 0.000615 0.001258 0.001909 -P 5.8415 5.8415 2.90896 0.0014 0.0014 0.003782 -P 5.8415 2.90896 5.8415 0.0014 0.003782 0.0014 -P 2.90896 5.8415 5.8415 0.003782 0.0014 0.0014 -P 14.66635 14.66635 8.78011 -0.008214 -0.008214 -0.002791 -P 14.66635 8.78011 14.66635 -0.008214 -0.002791 -0.008214 -P 8.78011 14.66635 14.66635 -0.002791 -0.008214 -0.008214 -P 14.64355 8.78704 2.92043 0.002948 -0.004118 -0.003978 -P 14.64355 2.92043 8.78704 0.002948 -0.003978 -0.004118 -P 8.78704 14.64355 2.92043 -0.004118 0.002948 -0.003978 -P 8.78704 2.92043 14.64355 -0.004118 -0.003978 0.002948 -P 2.92043 14.64355 8.78704 -0.003978 0.002948 -0.004118 -P 2.92043 8.78704 14.64355 -0.003978 -0.004118 0.002948 -P 8.76933 2.90249 2.90249 0.000526 0.001238 0.001238 -P 2.90249 8.76933 2.90249 0.001238 0.000526 0.001238 -P 2.90249 2.90249 8.76933 0.001238 0.001238 0.000526 -P 0.0011 11.70973 8.7831 -0.000536 0.000298 0.001787 -P 0.0011 8.7831 11.70973 -0.000536 0.001787 0.000298 -P 11.70973 0.0011 8.7831 0.000298 -0.000536 0.001787 -P 8.7831 0.0011 11.70973 0.001787 -0.000536 0.000298 -P 11.70973 8.7831 0.0011 0.000298 0.001787 -0.000536 -P 8.7831 11.70973 0.0011 0.001787 0.000298 -0.000536 -P 17.56016 8.78124 5.85481 -0.000444 0.001156 0.001572 -P 17.56016 5.85481 8.78124 -0.000444 0.001572 0.001156 -P 8.78124 17.56016 5.85481 0.001156 -0.000444 0.001572 -P 5.85481 17.56016 8.78124 0.001572 -0.000444 0.001156 -P 8.78124 5.85481 17.56016 0.001156 0.001572 -0.000444 -P 5.85481 8.78124 17.56016 0.001572 0.001156 -0.000444 -P 14.64309 14.64309 14.64309 -0.002224 -0.002224 -0.002224 -P 14.63499 14.63499 2.93392 -0.001024 -0.001024 -0.000522 -P 14.63499 2.93392 14.63499 -0.001024 -0.000522 -0.001024 -P 2.93392 14.63499 14.63499 -0.000522 -0.001024 -0.001024 -P 14.63236 2.92746 2.92746 0.000719 -0.000397 -0.000397 -P 2.92746 14.63236 2.92746 -0.000397 0.000719 -0.000397 -P 2.92746 2.92746 14.63236 -0.000397 -0.000397 0.000719 -P 2.92176 2.92176 2.92176 -7.1e-5 -7.1e-5 -7.1e-5 -P 0.01 14.64336 11.71319 -0.002544 -0.003661 -0.000605 -P 0.01 11.71319 14.64336 -0.002544 -0.000605 -0.003661 -P 14.64336 0.01 11.71319 -0.003661 -0.002544 -0.000605 -P 14.64336 11.71319 0.01 -0.003661 -0.000605 -0.002544 -P 11.71319 0.01 14.64336 -0.000605 -0.002544 -0.003661 -P 11.71319 14.64336 0.01 -0.000605 -0.003661 -0.002544 -P 17.56014 14.63377 5.85463 0.000129 0.000618 2.2e-5 -P 14.63377 17.56014 5.85463 0.000618 0.000129 2.2e-5 -P 17.56014 5.85463 14.63377 0.000129 2.2e-5 0.000618 -P 14.63377 5.85463 17.56014 0.000618 2.2e-5 0.000129 -P 0.00216 11.70922 2.93087 -0.001419 0.000898 0.000687 -P 5.85463 17.56014 14.63377 2.2e-5 0.000129 0.000618 -P 5.85463 14.63377 17.56014 2.2e-5 0.000618 0.000129 -P 11.70922 0.00216 2.93087 0.000898 -0.001419 0.000687 -P 0.00216 2.93087 11.70922 -0.001419 0.000687 0.000898 -P 11.70922 2.93087 0.00216 0.000898 0.000687 -0.001419 -P 17.55456 5.84965 2.92213 0.000518 -0.001227 -0.000242 -P 2.93087 0.00216 11.70922 0.000687 -0.001419 0.000898 -P 17.55456 2.92213 5.84965 0.000518 -0.000242 -0.001227 -P 2.93087 11.70922 0.00216 0.000687 0.000898 -0.001419 -P 5.84965 17.55456 2.92213 -0.001227 0.000518 -0.000242 -P 2.92213 17.55456 5.84965 -0.000242 0.000518 -0.001227 -P 5.84965 2.92213 17.55456 -0.001227 -0.000242 0.000518 -P 2.92213 5.84965 17.55456 -0.000242 -0.001227 0.000518 -P 0.00433 0.00433 8.77816 -0.002344 -0.002344 -0.00261 -P 0.00433 8.77816 0.00433 -0.002344 -0.00261 -0.002344 -P 8.77816 0.00433 0.00433 -0.00261 -0.002344 -0.002344 -P 0.00397 0.00397 14.6361 -0.001111 -0.001111 -6.1e-5 -P 0.00397 14.6361 0.00397 -0.001111 -6.1e-5 -0.001111 -P 14.6361 0.00397 0.00397 -6.1e-5 -0.001111 -0.001111 -P 17.56 17.56 2.92718 -8.8e-5 -8.8e-5 -0.001063 -P 17.56 2.92718 17.56 -8.8e-5 -0.001063 -8.8e-5 -P 2.92718 17.56 17.56 -0.001063 -8.8e-5 -8.8e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94231334 stress="-7.14061 0.34006 0.34006 0.34006 -7.14061 0.34006 0.34006 0.34006 -7.14061" pbc="T T T" -In 8.80725 8.80725 8.80725 0.079307 0.079307 0.079307 -In 10.34944 10.34944 10.34944 -0.046117 -0.046117 -0.046117 -In 10.27001 7.20327 7.20327 0.132049 -0.041188 -0.041188 -In 7.20327 10.27001 7.20327 -0.041188 0.132049 -0.041188 -In 7.20327 7.20327 10.27001 -0.041188 -0.041188 0.132049 -In 13.16148 10.25568 7.34039 0.009057 -0.031427 -0.017812 -In 13.16148 7.34039 10.25568 0.009057 -0.017812 -0.031427 -In 10.25568 13.16148 7.34039 -0.031427 0.009057 -0.017812 -In 10.25568 7.34039 13.16148 -0.031427 -0.017812 0.009057 -In 7.34039 13.16148 10.25568 -0.017812 0.009057 -0.031427 -In 7.34039 10.25568 13.16148 -0.017812 -0.031427 0.009057 -In 10.24267 10.24267 4.39312 -0.003742 -0.003742 0.006251 -In 10.24267 4.39312 10.24267 -0.003742 0.006251 -0.003742 -In 4.39312 10.24267 10.24267 0.006251 -0.003742 -0.003742 -In 7.30578 7.30578 4.36624 0.004929 0.004929 -0.003995 -In 7.30578 4.36624 7.30578 0.004929 -0.003995 0.004929 -In 4.36624 7.30578 7.30578 -0.003995 0.004929 0.004929 -In 13.22147 13.22147 10.26389 0.004145 0.004145 0.002674 -In 13.22147 10.26389 13.22147 0.004145 0.002674 0.004145 -In 10.26389 13.22147 13.22147 0.002674 0.004145 0.004145 -In 13.18381 7.31998 4.38119 0.007667 0.011869 -0.004607 -In 13.18381 4.38119 7.31998 0.007667 -0.004607 0.011869 -In 7.31998 13.18381 4.38119 0.011869 0.007667 -0.004607 -In 4.38119 13.18381 7.31998 -0.004607 0.007667 0.011869 -In 7.31998 4.38119 13.18381 0.011869 -0.004607 0.007667 -In 4.38119 7.31998 13.18381 -0.004607 0.011869 0.007667 -In 10.25097 4.34837 4.34837 -0.00412 -0.000161 -0.000161 -In 4.34837 10.25097 4.34837 -0.000161 -0.00412 -0.000161 -In 4.34837 4.34837 10.25097 -0.000161 -0.000161 -0.00412 -In 16.0976 10.25211 10.25211 0.006577 -0.003184 -0.003184 -In 10.25211 16.0976 10.25211 -0.003184 0.006577 -0.003184 -In 10.25211 10.25211 16.0976 -0.003184 -0.003184 0.006577 -In 16.09538 7.32224 7.32224 -0.000946 -0.003132 -0.003132 -In 13.17034 13.17034 4.39683 0.000621 0.000621 -0.003642 -In 13.17034 4.39683 13.17034 0.000621 -0.003642 0.000621 -In 7.32224 16.09538 7.32224 -0.003132 -0.000946 -0.003132 -In 7.32224 7.32224 16.09538 -0.003132 -0.003132 -0.000946 -In 4.39683 13.17034 13.17034 -0.003642 0.000621 0.000621 -In 10.24508 7.31826 1.46212 0.000317 -0.00152 0.001202 -In 7.31826 10.24508 1.46212 -0.00152 0.000317 0.001202 -In 10.24508 1.46212 7.31826 0.000317 0.001202 -0.00152 -In 7.31826 1.46212 10.24508 -0.00152 0.001202 0.000317 -In 1.46212 10.24508 7.31826 0.001202 0.000317 -0.00152 -In 1.46212 7.31826 10.24508 0.001202 -0.00152 0.000317 -In 4.38409 4.38409 4.38409 -0.002132 -0.002132 -0.002132 -In 16.09754 13.17151 7.31971 0.005773 0.000552 -0.001184 -In 13.17151 16.09754 7.31971 0.000552 0.005773 -0.001184 -In 16.09754 7.31971 13.17151 0.005773 -0.001184 0.000552 -In 13.17151 7.31971 16.09754 0.000552 -0.001184 0.005773 -In 7.31971 16.09754 13.17151 -0.001184 0.005773 0.000552 -In 7.31971 13.17151 16.09754 -0.001184 0.000552 0.005773 -In 16.09752 10.2482 4.3949 -0.001954 -0.004819 -0.004052 -In 16.09752 4.3949 10.2482 -0.001954 -0.004052 -0.004819 -In 10.2482 16.09752 4.3949 -0.004819 -0.001954 -0.004052 -In 10.2482 4.3949 16.09752 -0.004819 -0.004052 -0.001954 -In 4.3949 16.09752 10.2482 -0.004052 -0.001954 -0.004819 -In 4.3949 10.2482 16.09752 -0.004052 -0.004819 -0.001954 -In 13.17227 10.24795 1.46388 0.0041 -0.002938 0.003941 -In 10.24795 13.17227 1.46388 -0.002938 0.0041 0.003941 -In 13.17227 1.46388 10.24795 0.0041 0.003941 -0.002938 -In 10.24795 1.46388 13.17227 -0.002938 0.003941 0.0041 -In 1.46388 13.17227 10.24795 0.003941 0.0041 -0.002938 -In 1.46388 10.24795 13.17227 0.003941 -0.002938 0.0041 -In 7.31431 4.38516 1.45157 0.000212 -0.002197 -0.000847 -In 7.31431 1.45157 4.38516 0.000212 -0.000847 -0.002197 -In 4.38516 7.31431 1.45157 -0.002197 0.000212 -0.000847 -In 4.38516 1.45157 7.31431 -0.002197 -0.000847 0.000212 -In 1.45157 7.31431 4.38516 -0.000847 0.000212 -0.002197 -In 1.45157 4.38516 7.31431 -0.000847 -0.002197 0.000212 -In 16.11458 13.18392 13.18392 0.002091 0.003613 0.003613 -In 13.18392 16.11458 13.18392 0.003613 0.002091 0.003613 -In 13.18392 13.18392 16.11458 0.003613 0.003613 0.002091 -In 16.09471 4.3895 4.3895 0.000899 0.000686 0.000686 -In 4.3895 16.09471 4.3895 0.000686 0.000899 0.000686 -In 4.3895 4.3895 16.09471 0.000686 0.000686 0.000899 -In 13.17406 4.39256 1.4627 0.000453 -4.8e-5 0.00097 -In 13.17406 1.4627 4.39256 0.000453 0.00097 -4.8e-5 -In 4.39256 13.17406 1.4627 -4.8e-5 0.000453 0.00097 -In 1.4627 13.17406 4.39256 0.00097 0.000453 -4.8e-5 -In 4.39256 1.4627 13.17406 -4.8e-5 0.00097 0.000453 -In 1.4627 4.39256 13.17406 0.00097 -4.8e-5 0.000453 -In 16.11592 16.11592 10.25372 -0.000473 -0.000473 -0.001559 -In 16.11592 10.25372 16.11592 -0.000473 -0.001559 -0.000473 -In 10.25372 16.11592 16.11592 -0.001559 -0.000473 -0.000473 -In 16.09772 7.31639 1.45956 0.000955 0.004383 0.001675 -In 16.09772 1.45956 7.31639 0.000955 0.001675 0.004383 -In 7.31639 16.09772 1.45956 0.004383 0.000955 0.001675 -In 1.45956 16.09772 7.31639 0.001675 0.000955 0.004383 -In 7.31639 1.45956 16.09772 0.004383 0.001675 0.000955 -In 1.45956 7.31639 16.09772 0.001675 0.004383 0.000955 -In 10.25044 1.45582 1.45582 -0.003589 -0.001111 -0.001111 -In 1.45582 10.25044 1.45582 -0.001111 -0.003589 -0.001111 -In 1.45582 1.45582 10.25044 -0.001111 -0.001111 -0.003589 -In 16.09835 16.09835 4.39328 0.000617 0.000617 -0.000879 -In 16.09835 4.39328 16.09835 0.000617 -0.000879 0.000617 -In 16.10243 13.17665 1.47228 9.6e-5 0.000662 -0.000778 -In 4.39328 16.09835 16.09835 -0.000879 0.000617 0.000617 -In 13.17665 16.10243 1.47228 0.000662 9.6e-5 -0.000778 -In 16.10243 1.47228 13.17665 9.6e-5 -0.000778 0.000662 -In 13.17665 1.47228 16.10243 0.000662 -0.000778 9.6e-5 -In 1.47228 16.10243 13.17665 -0.000778 9.6e-5 0.000662 -In 1.47228 13.17665 16.10243 -0.000778 0.000662 9.6e-5 -In 4.38901 1.46125 1.46125 -8.7e-5 0.000455 0.000455 -In 1.46125 4.38901 1.46125 0.000455 -8.7e-5 0.000455 -In 1.46125 1.46125 4.38901 0.000455 0.000455 -8.7e-5 -In 16.10458 16.10458 16.10458 0.00095 0.00095 0.00095 -In 16.09898 1.46569 1.46569 0.000712 0.000333 0.000333 -In 1.46569 16.09898 1.46569 0.000333 0.000712 0.000333 -In 1.46569 1.46569 16.09898 0.000333 0.000333 0.000712 -P 11.7656 11.7656 8.81726 0.036611 0.036611 -0.058349 -P 11.7656 8.81726 11.7656 0.036611 -0.058349 0.036611 -P 8.81726 11.7656 11.7656 -0.058349 0.036611 0.036611 -P 11.72078 8.78117 5.84773 0.035025 0.001402 -0.041056 -P 11.72078 5.84773 8.78117 0.035025 -0.041056 0.001402 -P 8.78117 11.72078 5.84773 0.001402 0.035025 -0.041056 -P 8.78117 5.84773 11.72078 0.001402 -0.041056 0.035025 -P 5.84773 11.72078 8.78117 -0.041056 0.035025 0.001402 -P 5.84773 8.78117 11.72078 -0.041056 0.001402 0.035025 -P 8.75598 5.78802 5.78802 -0.010458 -0.019731 -0.019731 -P 5.78802 8.75598 5.78802 -0.019731 -0.010458 -0.019731 -P 5.78802 5.78802 8.75598 -0.019731 -0.019731 -0.010458 -P 14.63601 8.78737 8.78737 -0.005292 0.00114 0.00114 -P 8.78737 14.63601 8.78737 0.00114 -0.005292 0.00114 -P 8.78737 8.78737 14.63601 0.00114 0.00114 -0.005292 -P 8.77964 8.77964 2.92591 0.003682 0.003682 0.004539 -P 8.77964 2.92591 8.77964 0.003682 0.004539 0.003682 -P 2.92591 8.77964 8.77964 0.004539 0.003682 0.003682 -P 14.6529 11.72437 11.72437 7.0e-6 -0.005705 -0.005705 -P 11.72437 14.6529 11.72437 -0.005705 7.0e-6 -0.005705 -P 11.72437 11.72437 14.6529 -0.005705 -0.005705 7.0e-6 -P 14.63134 11.70567 5.86058 -0.00644 0.001395 0.00243 -P 11.70567 14.63134 5.86058 0.001395 -0.00644 0.00243 -P 14.63134 5.86058 11.70567 -0.00644 0.00243 0.001395 -P 11.70567 5.86058 14.63134 0.001395 0.00243 -0.00644 -P 5.86058 14.63134 11.70567 0.00243 -0.00644 0.001395 -P 5.86058 11.70567 14.63134 0.00243 0.001395 -0.00644 -P 14.63604 5.85591 5.85591 -0.006852 -0.000733 -0.000733 -P 11.70831 11.70831 2.92902 -0.002088 -0.002088 0.003677 -P 11.70831 2.92902 11.70831 -0.002088 0.003677 -0.002088 -P 5.85591 14.63604 5.85591 -0.000733 -0.006852 -0.000733 -P 5.85591 5.85591 14.63604 -0.000733 -0.000733 -0.006852 -P 2.92902 11.70831 11.70831 0.003677 -0.002088 -0.002088 -P 11.70953 5.85456 2.9261 0.003724 0.003875 0.002614 -P 11.70953 2.9261 5.85456 0.003724 0.002614 0.003875 -P 5.85456 11.70953 2.9261 0.003875 0.003724 0.002614 -P 2.9261 11.70953 5.85456 0.002614 0.003724 0.003875 -P 5.85456 2.9261 11.70953 0.003875 0.002614 0.003724 -P 2.9261 5.85456 11.70953 0.002614 0.003875 0.003724 -P 5.84144 5.84144 2.909 0.003725 0.003725 0.005703 -P 5.84144 2.909 5.84144 0.003725 0.005703 0.003725 -P 2.909 5.84144 5.84144 0.005703 0.003725 0.003725 -P 14.66592 14.66592 8.77995 -0.005794 -0.005794 -0.001639 -P 14.66592 8.77995 14.66592 -0.005794 -0.001639 -0.005794 -P 8.77995 14.66592 14.66592 -0.001639 -0.005794 -0.005794 -P 14.64372 8.78688 2.92028 0.001756 -0.00391 -0.003992 -P 14.64372 2.92028 8.78688 0.001756 -0.003992 -0.00391 -P 8.78688 14.64372 2.92028 -0.00391 0.001756 -0.003992 -P 8.78688 2.92028 14.64372 -0.00391 -0.003992 0.001756 -P 2.92028 14.64372 8.78688 -0.003992 0.001756 -0.00391 -P 2.92028 8.78688 14.64372 -0.003992 -0.00391 0.001756 -P 8.76921 2.90257 2.90257 0.00344 0.000457 0.000457 -P 2.90257 8.76921 2.90257 0.000457 0.00344 0.000457 -P 2.90257 2.90257 8.76921 0.000457 0.000457 0.00344 -P 0.00102 11.70975 8.78318 0.000608 -4.4e-5 0.001479 -P 0.00102 8.78318 11.70975 0.000608 0.001479 -4.4e-5 -P 11.70975 0.00102 8.78318 -4.4e-5 0.000608 0.001479 -P 8.78318 0.00102 11.70975 0.001479 0.000608 -4.4e-5 -P 11.70975 8.78318 0.00102 -4.4e-5 0.001479 0.000608 -P 8.78318 11.70975 0.00102 0.001479 -4.4e-5 0.000608 -P 17.56017 8.78126 5.85483 -0.000957 0.001749 0.002332 -P 17.56017 5.85483 8.78126 -0.000957 0.002332 0.001749 -P 8.78126 17.56017 5.85483 0.001749 -0.000957 0.002332 -P 5.85483 17.56017 8.78126 0.002332 -0.000957 0.001749 -P 8.78126 5.85483 17.56017 0.001749 0.002332 -0.000957 -P 5.85483 8.78126 17.56017 0.002332 0.001749 -0.000957 -P 14.64296 14.64296 14.64296 -0.001308 -0.001308 -0.001308 -P 14.63494 14.63494 2.93391 -0.000598 -0.000598 -0.00055 -P 14.63494 2.93391 14.63494 -0.000598 -0.00055 -0.000598 -P 2.93391 14.63494 14.63494 -0.00055 -0.000598 -0.000598 -P 14.6324 2.92738 2.92738 0.00046 0.000942 0.000942 -P 2.92738 14.6324 2.92738 0.000942 0.00046 0.000942 -P 2.92738 2.92738 14.6324 0.000942 0.000942 0.00046 -P 2.92174 2.92174 2.92174 0.000317 0.000317 0.000317 -P 0.00985 14.6433 11.71308 -0.001418 -0.005124 0.00113 -P 0.00985 11.71308 14.6433 -0.001418 0.00113 -0.005124 -P 14.6433 0.00985 11.71308 -0.005124 -0.001418 0.00113 -P 14.6433 11.71308 0.00985 -0.005124 0.00113 -0.001418 -P 11.71308 0.00985 14.6433 0.00113 -0.001418 -0.005124 -P 11.71308 14.6433 0.00985 0.00113 -0.005124 -0.001418 -P 17.56009 14.63386 5.85463 0.001078 -0.000693 0.000201 -P 14.63386 17.56009 5.85463 -0.000693 0.001078 0.000201 -P 17.56009 5.85463 14.63386 0.001078 0.000201 -0.000693 -P 14.63386 5.85463 17.56009 -0.000693 0.000201 0.001078 -P 0.00213 11.70921 2.93084 -0.001931 0.001881 0.00187 -P 5.85463 17.56009 14.63386 0.000201 0.001078 -0.000693 -P 5.85463 14.63386 17.56009 0.000201 -0.000693 0.001078 -P 11.70921 0.00213 2.93084 0.001881 -0.001931 0.00187 -P 0.00213 2.93084 11.70921 -0.001931 0.00187 0.001881 -P 11.70921 2.93084 0.00213 0.001881 0.00187 -0.001931 -P 17.55464 5.84953 2.92207 -0.000673 0.000245 0.000807 -P 2.93084 0.00213 11.70921 0.00187 -0.001931 0.001881 -P 17.55464 2.92207 5.84953 -0.000673 0.000807 0.000245 -P 2.93084 11.70921 0.00213 0.00187 0.001881 -0.001931 -P 5.84953 17.55464 2.92207 0.000245 -0.000673 0.000807 -P 2.92207 17.55464 5.84953 0.000807 -0.000673 0.000245 -P 5.84953 2.92207 17.55464 0.000245 0.000807 -0.000673 -P 2.92207 5.84953 17.55464 0.000807 0.000245 -0.000673 -P 0.00426 0.00426 8.77793 -0.002903 -0.002903 0.000232 -P 0.00426 8.77793 0.00426 -0.002903 0.000232 -0.002903 -P 8.77793 0.00426 0.00426 0.000232 -0.002903 -0.002903 -P 0.0039 0.0039 14.63605 -0.00043 -0.00043 0.000942 -P 0.0039 14.63605 0.0039 -0.00043 0.000942 -0.00043 -P 14.63605 0.0039 0.0039 0.000942 -0.00043 -0.00043 -P 17.55997 17.55997 2.9271 0.00044 0.00044 -0.000284 -P 17.55997 2.9271 17.55997 0.00044 -0.000284 0.00044 -P 2.9271 17.55997 17.55997 -0.000284 0.00044 0.00044 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94806815 stress="-7.14016 0.32773 0.32773 0.32773 -7.14016 0.32773 0.32773 0.32773 -7.14016" pbc="T T T" -In 8.80973 8.80973 8.80973 0.031766 0.031766 0.031766 -In 10.35025 10.35025 10.35025 -0.025607 -0.025607 -0.025607 -In 10.27872 7.19992 7.19992 0.066936 -0.017644 -0.017644 -In 7.19992 10.27872 7.19992 -0.017644 0.066936 -0.017644 -In 7.19992 7.19992 10.27872 -0.017644 -0.017644 0.066936 -In 13.16198 10.25383 7.33922 0.01015 -0.017712 -0.012815 -In 13.16198 7.33922 10.25383 0.01015 -0.012815 -0.017712 -In 10.25383 13.16198 7.33922 -0.017712 0.01015 -0.012815 -In 10.25383 7.33922 13.16198 -0.017712 -0.012815 0.01015 -In 7.33922 13.16198 10.25383 -0.012815 0.01015 -0.017712 -In 7.33922 10.25383 13.16198 -0.012815 -0.017712 0.01015 -In 10.24249 10.24249 4.39358 -0.003048 -0.003048 -0.001338 -In 10.24249 4.39358 10.24249 -0.003048 -0.001338 -0.003048 -In 4.39358 10.24249 10.24249 -0.001338 -0.003048 -0.003048 -In 7.30609 7.30609 4.36608 0.004541 0.004541 -0.003094 -In 7.30609 4.36608 7.30609 0.004541 -0.003094 0.004541 -In 4.36608 7.30609 7.30609 -0.003094 0.004541 0.004541 -In 13.22181 13.22181 10.26429 -9.5e-5 -9.5e-5 -0.00257 -In 13.22181 10.26429 13.22181 -9.5e-5 -0.00257 -9.5e-5 -In 10.26429 13.22181 13.22181 -0.00257 -9.5e-5 -9.5e-5 -In 13.18415 7.32077 4.38103 0.015424 -0.001325 -0.015028 -In 13.18415 4.38103 7.32077 0.015424 -0.015028 -0.001325 -In 7.32077 13.18415 4.38103 -0.001325 0.015424 -0.015028 -In 4.38103 13.18415 7.32077 -0.015028 0.015424 -0.001325 -In 7.32077 4.38103 13.18415 -0.001325 -0.015028 0.015424 -In 4.38103 7.32077 13.18415 -0.015028 -0.001325 0.015424 -In 10.25083 4.34838 4.34838 -0.000756 -0.002587 -0.002587 -In 4.34838 10.25083 4.34838 -0.002587 -0.000756 -0.002587 -In 4.34838 4.34838 10.25083 -0.002587 -0.002587 -0.000756 -In 16.09799 10.2519 10.2519 0.004253 -0.001461 -0.001461 -In 10.2519 16.09799 10.2519 -0.001461 0.004253 -0.001461 -In 10.2519 10.2519 16.09799 -0.001461 -0.001461 0.004253 -In 16.09531 7.32203 7.32203 -0.001577 -0.001708 -0.001708 -In 13.17036 13.17036 4.3966 0.00035 0.00035 -0.001568 -In 13.17036 4.3966 13.17036 0.00035 -0.001568 0.00035 -In 7.32203 16.09531 7.32203 -0.001708 -0.001577 -0.001708 -In 7.32203 7.32203 16.09531 -0.001708 -0.001708 -0.001577 -In 4.3966 13.17036 13.17036 -0.001568 0.00035 0.00035 -In 10.2451 7.31817 1.46221 0.001583 -0.00076 0.001109 -In 7.31817 10.2451 1.46221 -0.00076 0.001583 0.001109 -In 10.2451 1.46221 7.31817 0.001583 0.001109 -0.00076 -In 7.31817 1.46221 10.2451 -0.00076 0.001109 0.001583 -In 1.46221 10.2451 7.31817 0.001109 0.001583 -0.00076 -In 1.46221 7.31817 10.2451 0.001109 -0.00076 0.001583 -In 4.38398 4.38398 4.38398 -0.000292 -0.000292 -0.000292 -In 16.09787 13.17149 7.31961 0.002269 0.000135 -0.000604 -In 13.17149 16.09787 7.31961 0.000135 0.002269 -0.000604 -In 16.09787 7.31961 13.17149 0.002269 -0.000604 0.000135 -In 13.17149 7.31961 16.09787 0.000135 -0.000604 0.002269 -In 7.31961 16.09787 13.17149 -0.000604 0.002269 0.000135 -In 7.31961 13.17149 16.09787 -0.000604 0.000135 0.002269 -In 16.09741 10.2479 4.39465 -0.003008 0.000598 -0.000613 -In 16.09741 4.39465 10.2479 -0.003008 -0.000613 0.000598 -In 10.2479 16.09741 4.39465 0.000598 -0.003008 -0.000613 -In 10.2479 4.39465 16.09741 0.000598 -0.000613 -0.003008 -In 4.39465 16.09741 10.2479 -0.000613 -0.003008 0.000598 -In 4.39465 10.2479 16.09741 -0.000613 0.000598 -0.003008 -In 13.1725 10.24779 1.46413 0.001613 -0.001009 0.002175 -In 10.24779 13.1725 1.46413 -0.001009 0.001613 0.002175 -In 13.1725 1.46413 10.24779 0.001613 0.002175 -0.001009 -In 10.24779 1.46413 13.1725 -0.001009 0.002175 0.001613 -In 1.46413 13.1725 10.24779 0.002175 0.001613 -0.001009 -In 1.46413 10.24779 13.1725 0.002175 -0.001009 0.001613 -In 7.31434 4.38505 1.45152 1.1e-5 -0.000144 0.000618 -In 7.31434 1.45152 4.38505 1.1e-5 0.000618 -0.000144 -In 4.38505 7.31434 1.45152 -0.000144 1.1e-5 0.000618 -In 4.38505 1.45152 7.31434 -0.000144 0.000618 1.1e-5 -In 1.45152 7.31434 4.38505 0.000618 1.1e-5 -0.000144 -In 1.45152 4.38505 7.31434 0.000618 -0.000144 1.1e-5 -In 16.11469 13.18415 13.18415 -0.001508 -0.000467 -0.000467 -In 13.18415 16.11469 13.18415 -0.000467 -0.001508 -0.000467 -In 13.18415 13.18415 16.11469 -0.000467 -0.000467 -0.001508 -In 16.09473 4.38958 4.38958 0.000162 0.000137 0.000137 -In 4.38958 16.09473 4.38958 0.000137 0.000162 0.000137 -In 4.38958 4.38958 16.09473 0.000137 0.000137 0.000162 -In 13.17406 4.39257 1.4628 0.000159 0.000367 0.000718 -In 13.17406 1.4628 4.39257 0.000159 0.000718 0.000367 -In 4.39257 13.17406 1.4628 0.000367 0.000159 0.000718 -In 1.4628 13.17406 4.39257 0.000718 0.000159 0.000367 -In 4.39257 1.4628 13.17406 0.000367 0.000718 0.000159 -In 1.4628 4.39257 13.17406 0.000718 0.000367 0.000159 -In 16.11591 16.11591 10.25374 -0.00355 -0.00355 -0.003619 -In 16.11591 10.25374 16.11591 -0.00355 -0.003619 -0.00355 -In 10.25374 16.11591 16.11591 -0.003619 -0.00355 -0.00355 -In 16.09775 7.31668 1.45968 0.002051 0.000547 -0.001254 -In 16.09775 1.45968 7.31668 0.002051 -0.001254 0.000547 -In 7.31668 16.09775 1.45968 0.000547 0.002051 -0.001254 -In 1.45968 16.09775 7.31668 -0.001254 0.002051 0.000547 -In 7.31668 1.45968 16.09775 0.000547 -0.001254 0.002051 -In 1.45968 7.31668 16.09775 -0.001254 0.000547 0.002051 -In 10.25029 1.45576 1.45576 -0.001692 -0.00132 -0.00132 -In 1.45576 10.25029 1.45576 -0.00132 -0.001692 -0.00132 -In 1.45576 1.45576 10.25029 -0.00132 -0.00132 -0.001692 -In 16.0984 16.0984 4.39323 -5.0e-6 -5.0e-6 -0.000257 -In 16.0984 4.39323 16.0984 -5.0e-6 -0.000257 -5.0e-6 -In 16.10246 13.1767 1.47223 -0.000687 -0.000231 -0.000966 -In 4.39323 16.0984 16.0984 -0.000257 -5.0e-6 -5.0e-6 -In 13.1767 16.10246 1.47223 -0.000231 -0.000687 -0.000966 -In 16.10246 1.47223 13.1767 -0.000687 -0.000966 -0.000231 -In 13.1767 1.47223 16.10246 -0.000231 -0.000966 -0.000687 -In 1.47223 16.10246 13.1767 -0.000966 -0.000687 -0.000231 -In 1.47223 13.1767 16.10246 -0.000966 -0.000231 -0.000687 -In 4.38904 1.46128 1.46128 -3.2e-5 6.5e-5 6.5e-5 -In 1.46128 4.38904 1.46128 6.5e-5 -3.2e-5 6.5e-5 -In 1.46128 1.46128 4.38904 6.5e-5 6.5e-5 -3.2e-5 -In 16.10465 16.10465 16.10465 8.0e-5 8.0e-5 8.0e-5 -In 16.09902 1.46573 1.46573 0.000107 0.000226 0.000226 -In 1.46573 16.09902 1.46573 0.000226 0.000107 0.000226 -In 1.46573 1.46573 16.09902 0.000226 0.000226 0.000107 -P 11.76727 11.76727 8.81396 0.022121 0.022121 -0.038271 -P 11.76727 8.81396 11.76727 0.022121 -0.038271 0.022121 -P 8.81396 11.76727 11.76727 -0.038271 0.022121 0.022121 -P 11.72281 8.7811 5.84536 0.02783 0.0098 -0.034794 -P 11.72281 5.84536 8.7811 0.02783 -0.034794 0.0098 -P 8.7811 11.72281 5.84536 0.0098 0.02783 -0.034794 -P 8.7811 5.84536 11.72281 0.0098 -0.034794 0.02783 -P 5.84536 11.72281 8.7811 -0.034794 0.02783 0.0098 -P 5.84536 8.7811 11.72281 -0.034794 0.0098 0.02783 -P 8.75532 5.78698 5.78698 0.003879 -0.003624 -0.003624 -P 5.78698 8.75532 5.78698 -0.003624 0.003879 -0.003624 -P 5.78698 5.78698 8.75532 -0.003624 -0.003624 0.003879 -P 14.63573 8.78749 8.78749 0.001272 -0.00295 -0.00295 -P 8.78749 14.63573 8.78749 -0.00295 0.001272 -0.00295 -P 8.78749 8.78749 14.63573 -0.00295 -0.00295 0.001272 -P 8.77984 8.77984 2.92614 0.003267 0.003267 0.00238 -P 8.77984 2.92614 8.77984 0.003267 0.00238 0.003267 -P 2.92614 8.77984 8.77984 0.00238 0.003267 0.003267 -P 14.65282 11.72401 11.72401 0.003315 -0.002796 -0.002796 -P 11.72401 14.65282 11.72401 -0.002796 0.003315 -0.002796 -P 11.72401 11.72401 14.65282 -0.002796 -0.002796 0.003315 -P 14.63099 11.70579 5.86077 -0.000637 -0.002448 -0.002421 -P 11.70579 14.63099 5.86077 -0.002448 -0.000637 -0.002421 -P 14.63099 5.86077 11.70579 -0.000637 -0.002421 -0.002448 -P 11.70579 5.86077 14.63099 -0.002448 -0.002421 -0.000637 -P 5.86077 14.63099 11.70579 -0.002421 -0.000637 -0.002448 -P 5.86077 11.70579 14.63099 -0.002421 -0.002448 -0.000637 -P 14.63572 5.85584 5.85584 -0.006984 7.4e-5 7.4e-5 -P 11.7082 11.7082 2.92922 -0.002934 -0.002934 0.003546 -P 11.7082 2.92922 11.7082 -0.002934 0.003546 -0.002934 -P 5.85584 14.63572 5.85584 7.4e-5 -0.006984 7.4e-5 -P 5.85584 5.85584 14.63572 7.4e-5 7.4e-5 -0.006984 -P 2.92922 11.7082 11.7082 0.003546 -0.002934 -0.002934 -P 11.70973 5.85475 2.92623 0.003497 0.003221 0.003666 -P 11.70973 2.92623 5.85475 0.003497 0.003666 0.003221 -P 5.85475 11.70973 2.92623 0.003221 0.003497 0.003666 -P 2.92623 11.70973 5.85475 0.003666 0.003497 0.003221 -P 5.85475 2.92623 11.70973 0.003221 0.003666 0.003497 -P 2.92623 5.85475 11.70973 0.003666 0.003221 0.003497 -P 5.84163 5.84163 2.90932 0.002411 0.002411 0.002007 -P 5.84163 2.90932 5.84163 0.002411 0.002007 0.002411 -P 2.90932 5.84163 5.84163 0.002007 0.002411 0.002411 -P 14.66551 14.66551 8.77983 0.000743 0.000743 -0.001243 -P 14.66551 8.77983 14.66551 0.000743 -0.001243 0.000743 -P 8.77983 14.66551 14.66551 -0.001243 0.000743 0.000743 -P 14.64386 8.78663 2.92003 0.003398 -0.001326 -0.00409 -P 14.64386 2.92003 8.78663 0.003398 -0.00409 -0.001326 -P 8.78663 14.64386 2.92003 -0.001326 0.003398 -0.00409 -P 8.78663 2.92003 14.64386 -0.001326 -0.00409 0.003398 -P 2.92003 14.64386 8.78663 -0.00409 0.003398 -0.001326 -P 2.92003 8.78663 14.64386 -0.00409 -0.001326 0.003398 -P 8.76937 2.90262 2.90262 0.002715 -0.001636 -0.001636 -P 2.90262 8.76937 2.90262 -0.001636 0.002715 -0.001636 -P 2.90262 2.90262 8.76937 -0.001636 -0.001636 0.002715 -P 0.00103 11.70976 8.78328 0.002588 -0.000271 0.000105 -P 0.00103 8.78328 11.70976 0.002588 0.000105 -0.000271 -P 11.70976 0.00103 8.78328 -0.000271 0.002588 0.000105 -P 8.78328 0.00103 11.70976 0.000105 0.002588 -0.000271 -P 11.70976 8.78328 0.00103 -0.000271 0.000105 0.002588 -P 8.78328 11.70976 0.00103 0.000105 -0.000271 0.002588 -P 17.56012 8.78136 5.85497 -0.000646 0.000274 0.000975 -P 17.56012 5.85497 8.78136 -0.000646 0.000975 0.000274 -P 8.78136 17.56012 5.85497 0.000274 -0.000646 0.000975 -P 5.85497 17.56012 8.78136 0.000975 -0.000646 0.000274 -P 8.78136 5.85497 17.56012 0.000274 0.000975 -0.000646 -P 5.85497 8.78136 17.56012 0.000975 0.000274 -0.000646 -P 14.64286 14.64286 14.64286 0.000596 0.000596 0.000596 -P 14.63489 14.63489 2.93388 0.000362 0.000362 -0.00082 -P 14.63489 2.93388 14.63489 0.000362 -0.00082 0.000362 -P 2.93388 14.63489 14.63489 -0.00082 0.000362 0.000362 -P 14.63244 2.92742 2.92742 0.000717 0.000911 0.000911 -P 2.92742 14.63244 2.92742 0.000911 0.000717 0.000911 -P 2.92742 2.92742 14.63244 0.000911 0.000911 0.000717 -P 2.92175 2.92175 2.92175 -9.5e-5 -9.5e-5 -9.5e-5 -P 0.00974 14.643 11.71312 0.000508 -0.0021 0.000392 -P 0.00974 11.71312 14.643 0.000508 0.000392 -0.0021 -P 14.643 0.00974 11.71312 -0.0021 0.000508 0.000392 -P 14.643 11.71312 0.00974 -0.0021 0.000392 0.000508 -P 11.71312 0.00974 14.643 0.000392 0.000508 -0.0021 -P 11.71312 14.643 0.00974 0.000392 -0.0021 0.000508 -P 17.56014 14.63384 5.85464 0.002241 0.000835 -5.9e-5 -P 14.63384 17.56014 5.85464 0.000835 0.002241 -5.9e-5 -P 17.56014 5.85464 14.63384 0.002241 -5.9e-5 0.000835 -P 14.63384 5.85464 17.56014 0.000835 -5.9e-5 0.002241 -P 0.00202 11.70931 2.93094 -0.000696 0.00014 0.000395 -P 5.85464 17.56014 14.63384 -5.9e-5 0.002241 0.000835 -P 5.85464 14.63384 17.56014 -5.9e-5 0.000835 0.002241 -P 11.70931 0.00202 2.93094 0.00014 -0.000696 0.000395 -P 0.00202 2.93094 11.70931 -0.000696 0.000395 0.00014 -P 11.70931 2.93094 0.00202 0.00014 0.000395 -0.000696 -P 17.55462 5.84952 2.9221 -0.000985 0.000854 0.000309 -P 2.93094 0.00202 11.70931 0.000395 -0.000696 0.00014 -P 17.55462 2.9221 5.84952 -0.000985 0.000309 0.000854 -P 2.93094 11.70931 0.00202 0.000395 0.00014 -0.000696 -P 5.84952 17.55462 2.9221 0.000854 -0.000985 0.000309 -P 2.9221 17.55462 5.84952 0.000309 -0.000985 0.000854 -P 5.84952 2.9221 17.55462 0.000854 0.000309 -0.000985 -P 2.9221 5.84952 17.55462 0.000309 0.000854 -0.000985 -P 0.00409 0.00409 8.77789 -0.00155 -0.00155 0.001269 -P 0.00409 8.77789 0.00409 -0.00155 0.001269 -0.00155 -P 8.77789 0.00409 0.00409 0.001269 -0.00155 -0.00155 -P 0.00386 0.00386 14.63609 0.00013 0.00013 0.001026 -P 0.00386 14.63609 0.00386 0.00013 0.001026 0.00013 -P 14.63609 0.00386 0.00386 0.001026 0.00013 0.00013 -P 17.55998 17.55998 2.92707 0.000695 0.000695 0.000129 -P 17.55998 2.92707 17.55998 0.000695 0.000129 0.000695 -P 2.92707 17.55998 17.55998 0.000129 0.000695 0.000695 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95033693 stress="-7.13571 0.31393 0.31393 0.31393 -7.13571 0.31393 0.31393 0.31393 -7.13571" pbc="T T T" -In 8.81245 8.81245 8.81245 -0.018104 -0.018104 -0.018104 -In 10.35115 10.35115 10.35115 -0.005538 -0.005538 -0.005538 -In 10.28833 7.19624 7.19624 -0.005029 0.007755 0.007755 -In 7.19624 10.28833 7.19624 0.007755 -0.005029 0.007755 -In 7.19624 7.19624 10.28833 0.007755 0.007755 -0.005029 -In 13.16252 10.2518 7.33794 0.011351 -0.001803 -0.006669 -In 13.16252 7.33794 10.2518 0.011351 -0.006669 -0.001803 -In 10.2518 13.16252 7.33794 -0.001803 0.011351 -0.006669 -In 10.2518 7.33794 13.16252 -0.001803 -0.006669 0.011351 -In 7.33794 13.16252 10.2518 -0.006669 0.011351 -0.001803 -In 7.33794 10.2518 13.16252 -0.006669 -0.001803 0.011351 -In 10.2423 10.2423 4.39407 -0.002072 -0.002072 -0.011039 -In 10.2423 4.39407 10.2423 -0.002072 -0.011039 -0.002072 -In 4.39407 10.2423 10.2423 -0.011039 -0.002072 -0.002072 -In 7.30643 7.30643 4.3659 0.003959 0.003959 -0.002175 -In 7.30643 4.3659 7.30643 0.003959 -0.002175 0.003959 -In 4.3659 7.30643 7.30643 -0.002175 0.003959 0.003959 -In 13.22218 13.22218 10.26474 -0.005231 -0.005231 -0.008998 -In 13.22218 10.26474 13.22218 -0.005231 -0.008998 -0.005231 -In 10.26474 13.22218 13.22218 -0.008998 -0.005231 -0.005231 -In 13.18452 7.32163 4.38084 0.024304 -0.016568 -0.02676 -In 13.18452 4.38084 7.32163 0.024304 -0.02676 -0.016568 -In 7.32163 13.18452 4.38084 -0.016568 0.024304 -0.02676 -In 4.38084 13.18452 7.32163 -0.02676 0.024304 -0.016568 -In 7.32163 4.38084 13.18452 -0.016568 -0.02676 0.024304 -In 4.38084 7.32163 13.18452 -0.02676 -0.016568 0.024304 -In 10.25068 4.34839 4.34839 0.002751 -0.005139 -0.005139 -In 4.34839 10.25068 4.34839 -0.005139 0.002751 -0.005139 -In 4.34839 4.34839 10.25068 -0.005139 -0.005139 0.002751 -In 16.09842 10.25166 10.25166 0.001546 0.000646 0.000646 -In 10.25166 16.09842 10.25166 0.000646 0.001546 0.000646 -In 10.25166 10.25166 16.09842 0.000646 0.000646 0.001546 -In 16.09525 7.32179 7.32179 -0.002296 4.0e-5 4.0e-5 -In 13.17039 13.17039 4.39635 3.0e-6 3.0e-6 0.001027 -In 13.17039 4.39635 13.17039 3.0e-6 0.001027 3.0e-6 -In 7.32179 16.09525 7.32179 4.0e-5 -0.002296 4.0e-5 -In 7.32179 7.32179 16.09525 4.0e-5 4.0e-5 -0.002296 -In 4.39635 13.17039 13.17039 0.001027 3.0e-6 3.0e-6 -In 10.24512 7.31806 1.46232 0.002991 0.000174 0.000864 -In 7.31806 10.24512 1.46232 0.000174 0.002991 0.000864 -In 10.24512 1.46232 7.31806 0.002991 0.000864 0.000174 -In 7.31806 1.46232 10.24512 0.000174 0.000864 0.002991 -In 1.46232 10.24512 7.31806 0.000864 0.002991 0.000174 -In 1.46232 7.31806 10.24512 0.000864 0.000174 0.002991 -In 4.38386 4.38386 4.38386 0.00175 0.00175 0.00175 -In 16.09824 13.17148 7.31949 -0.002093 -0.000197 0.000401 -In 13.17148 16.09824 7.31949 -0.000197 -0.002093 0.000401 -In 16.09824 7.31949 13.17148 -0.002093 0.000401 -0.000197 -In 13.17148 7.31949 16.09824 -0.000197 0.000401 -0.002093 -In 7.31949 16.09824 13.17148 0.000401 -0.002093 -0.000197 -In 7.31949 13.17148 16.09824 0.000401 -0.000197 -0.002093 -In 16.09728 10.24758 4.39437 -0.004056 0.006849 0.003415 -In 16.09728 4.39437 10.24758 -0.004056 0.003415 0.006849 -In 10.24758 16.09728 4.39437 0.006849 -0.004056 0.003415 -In 10.24758 4.39437 16.09728 0.006849 0.003415 -0.004056 -In 4.39437 16.09728 10.24758 0.003415 -0.004056 0.006849 -In 4.39437 10.24758 16.09728 0.003415 0.006849 -0.004056 -In 13.17275 10.24761 1.46441 -0.001222 0.001212 3.4e-5 -In 10.24761 13.17275 1.46441 0.001212 -0.001222 3.4e-5 -In 13.17275 1.46441 10.24761 -0.001222 3.4e-5 0.001212 -In 10.24761 1.46441 13.17275 0.001212 3.4e-5 -0.001222 -In 1.46441 13.17275 10.24761 3.4e-5 -0.001222 0.001212 -In 1.46441 10.24761 13.17275 3.4e-5 0.001212 -0.001222 -In 7.31438 4.38492 1.45147 -0.000266 0.002209 0.002306 -In 7.31438 1.45147 4.38492 -0.000266 0.002306 0.002209 -In 4.38492 7.31438 1.45147 0.002209 -0.000266 0.002306 -In 4.38492 1.45147 7.31438 0.002209 0.002306 -0.000266 -In 1.45147 7.31438 4.38492 0.002306 -0.000266 0.002209 -In 1.45147 4.38492 7.31438 0.002306 0.002209 -0.000266 -In 16.11482 13.18441 13.18441 -0.005541 -0.005196 -0.005196 -In 13.18441 16.11482 13.18441 -0.005196 -0.005541 -0.005196 -In 13.18441 13.18441 16.11482 -0.005196 -0.005196 -0.005541 -In 16.09475 4.38967 4.38967 -0.000448 -0.00039 -0.00039 -In 4.38967 16.09475 4.38967 -0.00039 -0.000448 -0.00039 -In 4.38967 4.38967 16.09475 -0.00039 -0.00039 -0.000448 -In 13.17406 4.39257 1.46291 -7.9e-5 0.000833 1.8e-5 -In 13.17406 1.46291 4.39257 -7.9e-5 1.8e-5 0.000833 -In 4.39257 13.17406 1.46291 0.000833 -7.9e-5 1.8e-5 -In 1.46291 13.17406 4.39257 1.8e-5 -7.9e-5 0.000833 -In 4.39257 1.46291 13.17406 0.000833 1.8e-5 -7.9e-5 -In 1.46291 4.39257 13.17406 1.8e-5 0.000833 -7.9e-5 -In 16.1159 16.1159 10.25376 -0.006971 -0.006971 -0.005903 -In 16.1159 10.25376 16.1159 -0.006971 -0.005903 -0.006971 -In 10.25376 16.1159 16.1159 -0.005903 -0.006971 -0.006971 -In 16.09778 7.31701 1.45982 0.003294 -0.003716 -0.004528 -In 16.09778 1.45982 7.31701 0.003294 -0.004528 -0.003716 -In 7.31701 16.09778 1.45982 -0.003716 0.003294 -0.004528 -In 1.45982 16.09778 7.31701 -0.004528 0.003294 -0.003716 -In 7.31701 1.45982 16.09778 -0.003716 -0.004528 0.003294 -In 1.45982 7.31701 16.09778 -0.004528 -0.003716 0.003294 -In 10.25013 1.4557 1.4557 0.000685 -0.001434 -0.001434 -In 1.4557 10.25013 1.4557 -0.001434 0.000685 -0.001434 -In 1.4557 1.4557 10.25013 -0.001434 -0.001434 0.000685 -In 16.09845 16.09845 4.39319 -0.000909 -0.000909 0.000609 -In 16.09845 4.39319 16.09845 -0.000909 0.000609 -0.000909 -In 16.10249 13.17675 1.47218 -0.001695 -0.001409 -0.001101 -In 4.39319 16.09845 16.09845 0.000609 -0.000909 -0.000909 -In 13.17675 16.10249 1.47218 -0.001409 -0.001695 -0.001101 -In 16.10249 1.47218 13.17675 -0.001695 -0.001101 -0.001409 -In 13.17675 1.47218 16.10249 -0.001409 -0.001101 -0.001695 -In 1.47218 16.10249 13.17675 -0.001101 -0.001695 -0.001409 -In 1.47218 13.17675 16.10249 -0.001101 -0.001409 -0.001695 -In 4.38907 1.46132 1.46132 -0.000141 -0.000429 -0.000429 -In 1.46132 4.38907 1.46132 -0.000429 -0.000141 -0.000429 -In 1.46132 1.46132 4.38907 -0.000429 -0.000429 -0.000141 -In 16.10473 16.10473 16.10473 -0.001001 -0.001001 -0.001001 -In 16.09907 1.46577 1.46577 -0.000807 -0.000143 -0.000143 -In 1.46577 16.09907 1.46577 -0.000143 -0.000807 -0.000143 -In 1.46577 1.46577 16.09907 -0.000143 -0.000143 -0.000807 -P 11.7691 11.7691 8.81033 0.006541 0.006541 -0.016589 -P 11.7691 8.81033 11.7691 0.006541 -0.016589 0.006541 -P 8.81033 11.7691 11.7691 -0.016589 0.006541 0.006541 -P 11.72505 8.78102 5.84274 0.019977 0.019297 -0.027924 -P 11.72505 5.84274 8.78102 0.019977 -0.027924 0.019297 -P 8.78102 11.72505 5.84274 0.019297 0.019977 -0.027924 -P 8.78102 5.84274 11.72505 0.019297 -0.027924 0.019977 -P 5.84274 11.72505 8.78102 -0.027924 0.019977 0.019297 -P 5.84274 8.78102 11.72505 -0.027924 0.019297 0.019977 -P 8.75461 5.78584 5.78584 0.019852 0.01397 0.01397 -P 5.78584 8.75461 5.78584 0.01397 0.019852 0.01397 -P 5.78584 5.78584 8.75461 0.01397 0.01397 0.019852 -P 14.63541 8.78761 8.78761 0.008458 -0.00747 -0.00747 -P 8.78761 14.63541 8.78761 -0.00747 0.008458 -0.00747 -P 8.78761 8.78761 14.63541 -0.00747 -0.00747 0.008458 -P 8.78006 8.78006 2.9264 0.002867 0.002867 8.5e-5 -P 8.78006 2.9264 8.78006 0.002867 8.5e-5 0.002867 -P 2.9264 8.78006 8.78006 8.5e-5 0.002867 0.002867 -P 14.65273 11.72362 11.72362 0.007021 0.000427 0.000427 -P 11.72362 14.65273 11.72362 0.000427 0.007021 0.000427 -P 11.72362 11.72362 14.65273 0.000427 0.000427 0.007021 -P 14.63061 11.70593 5.86098 0.005717 -0.006706 -0.007752 -P 11.70593 14.63061 5.86098 -0.006706 0.005717 -0.007752 -P 14.63061 5.86098 11.70593 0.005717 -0.007752 -0.006706 -P 11.70593 5.86098 14.63061 -0.006706 -0.007752 0.005717 -P 5.86098 14.63061 11.70593 -0.007752 0.005717 -0.006706 -P 5.86098 11.70593 14.63061 -0.007752 -0.006706 0.005717 -P 14.63536 5.85577 5.85577 -0.007163 0.001006 0.001006 -P 11.70808 11.70808 2.92944 -0.003866 -0.003866 0.003489 -P 11.70808 2.92944 11.70808 -0.003866 0.003489 -0.003866 -P 5.85577 14.63536 5.85577 0.001006 -0.007163 0.001006 -P 5.85577 5.85577 14.63536 0.001006 0.001006 -0.007163 -P 2.92944 11.70808 11.70808 0.003489 -0.003866 -0.003866 -P 11.70995 5.85497 2.92637 0.003296 0.00258 0.004864 -P 11.70995 2.92637 5.85497 0.003296 0.004864 0.00258 -P 5.85497 11.70995 2.92637 0.00258 0.003296 0.004864 -P 2.92637 11.70995 5.85497 0.004864 0.003296 0.00258 -P 5.85497 2.92637 11.70995 0.00258 0.004864 0.003296 -P 2.92637 5.85497 11.70995 0.004864 0.00258 0.003296 -P 5.84184 5.84184 2.90968 0.001005 0.001005 -0.00203 -P 5.84184 2.90968 5.84184 0.001005 -0.00203 0.001005 -P 2.90968 5.84184 5.84184 -0.00203 0.001005 0.001005 -P 14.66505 14.66505 8.77969 0.007968 0.007968 -0.000758 -P 14.66505 8.77969 14.66505 0.007968 -0.000758 0.007968 -P 8.77969 14.66505 14.66505 -0.000758 0.007968 0.007968 -P 14.64401 8.78636 2.91975 0.005236 0.001556 -0.004201 -P 14.64401 2.91975 8.78636 0.005236 -0.004201 0.001556 -P 8.78636 14.64401 2.91975 0.001556 0.005236 -0.004201 -P 8.78636 2.91975 14.64401 0.001556 -0.004201 0.005236 -P 2.91975 14.64401 8.78636 -0.004201 0.005236 0.001556 -P 2.91975 8.78636 14.64401 -0.004201 0.001556 0.005236 -P 8.76955 2.90266 2.90266 0.001958 -0.003927 -0.003927 -P 2.90266 8.76955 2.90266 -0.003927 0.001958 -0.003927 -P 2.90266 2.90266 8.76955 -0.003927 -0.003927 0.001958 -P 0.00105 11.70976 8.78339 0.004813 -0.000501 -0.001358 -P 0.00105 8.78339 11.70976 0.004813 -0.001358 -0.000501 -P 11.70976 0.00105 8.78339 -0.000501 0.004813 -0.001358 -P 8.78339 0.00105 11.70976 -0.001358 0.004813 -0.000501 -P 11.70976 8.78339 0.00105 -0.000501 -0.001358 0.004813 -P 8.78339 11.70976 0.00105 -0.001358 -0.000501 0.004813 -P 17.56006 8.78147 5.85511 -0.000295 -0.001332 -0.000486 -P 17.56006 5.85511 8.78147 -0.000295 -0.000486 -0.001332 -P 8.78147 17.56006 5.85511 -0.001332 -0.000295 -0.000486 -P 5.85511 17.56006 8.78147 -0.000486 -0.000295 -0.001332 -P 8.78147 5.85511 17.56006 -0.001332 -0.000486 -0.000295 -P 5.85511 8.78147 17.56006 -0.000486 -0.001332 -0.000295 -P 14.64275 14.64275 14.64275 0.002727 0.002727 0.002727 -P 14.63484 14.63484 2.93384 0.001437 0.001437 -0.001121 -P 14.63484 2.93384 14.63484 0.001437 -0.001121 0.001437 -P 2.93384 14.63484 14.63484 -0.001121 0.001437 0.001437 -P 14.63248 2.92745 2.92745 0.001037 0.00091 0.00091 -P 2.92745 14.63248 2.92745 0.00091 0.001037 0.00091 -P 2.92745 2.92745 14.63248 0.00091 0.00091 0.001037 -P 2.92177 2.92177 2.92177 -0.000531 -0.000531 -0.000531 -P 0.00962 14.64268 11.71316 0.002656 0.001237 -0.000369 -P 0.00962 11.71316 14.64268 0.002656 -0.000369 0.001237 -P 14.64268 0.00962 11.71316 0.001237 0.002656 -0.000369 -P 14.64268 11.71316 0.00962 0.001237 -0.000369 0.002656 -P 11.71316 0.00962 14.64268 -0.000369 0.002656 0.001237 -P 11.71316 14.64268 0.00962 -0.000369 0.001237 0.002656 -P 17.56019 14.63382 5.85465 0.003565 0.002524 -0.000311 -P 14.63382 17.56019 5.85465 0.002524 0.003565 -0.000311 -P 17.56019 5.85465 14.63382 0.003565 -0.000311 0.002524 -P 14.63382 5.85465 17.56019 0.002524 -0.000311 0.003565 -P 0.00189 11.70942 2.93104 0.000672 -0.001739 -0.001208 -P 5.85465 17.56019 14.63382 -0.000311 0.003565 0.002524 -P 5.85465 14.63382 17.56019 -0.000311 0.002524 0.003565 -P 11.70942 0.00189 2.93104 -0.001739 0.000672 -0.001208 -P 0.00189 2.93104 11.70942 0.000672 -0.001208 -0.001739 -P 11.70942 2.93104 0.00189 -0.001739 -0.001208 0.000672 -P 17.5546 5.84951 2.92213 -0.001327 0.001553 -0.000194 -P 2.93104 0.00189 11.70942 -0.001208 0.000672 -0.001739 -P 17.5546 2.92213 5.84951 -0.001327 -0.000194 0.001553 -P 2.93104 11.70942 0.00189 -0.001208 -0.001739 0.000672 -P 5.84951 17.5546 2.92213 0.001553 -0.001327 -0.000194 -P 2.92213 17.5546 5.84951 -0.000194 -0.001327 0.001553 -P 5.84951 2.92213 17.5546 0.001553 -0.000194 -0.001327 -P 2.92213 5.84951 17.5546 -0.000194 0.001553 -0.001327 -P 0.0039 0.0039 8.77785 -5.5e-5 -5.5e-5 0.00244 -P 0.0039 8.77785 0.0039 -5.5e-5 0.00244 -5.5e-5 -P 8.77785 0.0039 0.0039 0.00244 -5.5e-5 -5.5e-5 -P 0.00381 0.00381 14.63614 0.000758 0.000758 0.001161 -P 0.00381 14.63614 0.00381 0.000758 0.001161 0.000758 -P 14.63614 0.00381 0.00381 0.001161 0.000758 0.000758 -P 17.56 17.56 2.92703 0.00101 0.00101 0.000617 -P 17.56 2.92703 17.56 0.00101 0.000617 0.00101 -P 2.92703 17.56 17.56 0.000617 0.00101 0.00101 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95188012 stress="-7.14675 0.34071 0.34071 0.34071 -7.14675 0.34071 0.34071 0.34071 -7.14675" pbc="T T T" -In 8.81175 8.81175 8.81175 -0.01738 -0.01738 -0.01738 -In 10.35095 10.35095 10.35095 -0.001902 -0.001902 -0.001902 -In 10.28981 7.19606 7.19606 0.011823 0.014095 0.014095 -In 7.19606 10.28981 7.19606 0.014095 0.011823 0.014095 -In 7.19606 7.19606 10.28981 0.014095 0.014095 0.011823 -In 13.16339 10.25129 7.33725 0.008661 -0.000741 -0.006075 -In 13.16339 7.33725 10.25129 0.008661 -0.006075 -0.000741 -In 10.25129 13.16339 7.33725 -0.000741 0.008661 -0.006075 -In 10.25129 7.33725 13.16339 -0.000741 -0.006075 0.008661 -In 7.33725 13.16339 10.25129 -0.006075 0.008661 -0.000741 -In 7.33725 10.25129 13.16339 -0.006075 -0.000741 0.008661 -In 10.24212 10.24212 4.39343 0.00013 0.00013 -0.009251 -In 10.24212 4.39343 10.24212 0.00013 -0.009251 0.00013 -In 4.39343 10.24212 10.24212 -0.009251 0.00013 0.00013 -In 7.30676 7.30676 4.36572 0.002891 0.002891 0.004612 -In 7.30676 4.36572 7.30676 0.002891 0.004612 0.002891 -In 4.36572 7.30676 7.30676 0.004612 0.002891 0.002891 -In 13.2219 13.2219 10.26422 -0.001754 -0.001754 -0.005878 -In 13.2219 10.26422 13.2219 -0.001754 -0.005878 -0.001754 -In 10.26422 13.2219 13.2219 -0.005878 -0.001754 -0.001754 -In 13.18623 7.32068 4.37901 0.016056 -0.008369 -0.017451 -In 13.18623 4.37901 7.32068 0.016056 -0.017451 -0.008369 -In 7.32068 13.18623 4.37901 -0.008369 0.016056 -0.017451 -In 4.37901 13.18623 7.32068 -0.017451 0.016056 -0.008369 -In 7.32068 4.37901 13.18623 -0.008369 -0.017451 0.016056 -In 4.37901 7.32068 13.18623 -0.017451 -0.008369 0.016056 -In 10.25084 4.34804 4.34804 0.000528 -0.001106 -0.001106 -In 4.34804 10.25084 4.34804 -0.001106 0.000528 -0.001106 -In 4.34804 4.34804 10.25084 -0.001106 -0.001106 0.000528 -In 16.0986 10.25166 10.25166 0.002449 -0.00128 -0.00128 -In 10.25166 16.0986 10.25166 -0.00128 0.002449 -0.00128 -In 10.25166 10.25166 16.0986 -0.00128 -0.00128 0.002449 -In 16.09508 7.32175 7.32175 0.001696 -0.002681 -0.002681 -In 13.17039 13.17039 4.39637 -0.000699 -0.000699 -0.000127 -In 13.17039 4.39637 13.17039 -0.000699 -0.000127 -0.000699 -In 7.32175 16.09508 7.32175 -0.002681 0.001696 -0.002681 -In 7.32175 7.32175 16.09508 -0.002681 -0.002681 0.001696 -In 4.39637 13.17039 13.17039 -0.000127 -0.000699 -0.000699 -In 10.24533 7.31805 1.4624 0.00091 -0.000982 0.001247 -In 7.31805 10.24533 1.4624 -0.000982 0.00091 0.001247 -In 10.24533 1.4624 7.31805 0.00091 0.001247 -0.000982 -In 7.31805 1.4624 10.24533 -0.000982 0.001247 0.00091 -In 1.4624 10.24533 7.31805 0.001247 0.00091 -0.000982 -In 1.4624 7.31805 10.24533 0.001247 -0.000982 0.00091 -In 4.38396 4.38396 4.38396 0.001198 0.001198 0.001198 -In 16.09816 13.17146 7.3195 0.000158 -0.001009 -0.00184 -In 13.17146 16.09816 7.3195 -0.001009 0.000158 -0.00184 -In 16.09816 7.3195 13.17146 0.000158 -0.00184 -0.001009 -In 13.17146 7.3195 16.09816 -0.001009 -0.00184 0.000158 -In 7.3195 16.09816 13.17146 -0.00184 0.000158 -0.001009 -In 7.3195 13.17146 16.09816 -0.00184 -0.001009 0.000158 -In 16.09698 10.24798 4.39454 0.001413 0.001564 -0.000394 -In 16.09698 4.39454 10.24798 0.001413 -0.000394 0.001564 -In 10.24798 16.09698 4.39454 0.001564 0.001413 -0.000394 -In 10.24798 4.39454 16.09698 0.001564 -0.000394 0.001413 -In 4.39454 16.09698 10.24798 -0.000394 0.001413 0.001564 -In 4.39454 10.24798 16.09698 -0.000394 0.001564 0.001413 -In 13.17272 10.24766 1.46446 -0.00174 0.002087 0.000944 -In 10.24766 13.17272 1.46446 0.002087 -0.00174 0.000944 -In 13.17272 1.46446 10.24766 -0.00174 0.000944 0.002087 -In 10.24766 1.46446 13.17272 0.002087 0.000944 -0.00174 -In 1.46446 13.17272 10.24766 0.000944 -0.00174 0.002087 -In 1.46446 10.24766 13.17272 0.000944 0.002087 -0.00174 -In 7.31437 4.38505 1.45162 0.000625 0.000411 0.000227 -In 7.31437 1.45162 4.38505 0.000625 0.000227 0.000411 -In 4.38505 7.31437 1.45162 0.000411 0.000625 0.000227 -In 4.38505 1.45162 7.31437 0.000411 0.000227 0.000625 -In 1.45162 7.31437 4.38505 0.000227 0.000625 0.000411 -In 1.45162 4.38505 7.31437 0.000227 0.000411 0.000625 -In 16.11447 13.18411 13.18411 -0.000656 -0.001436 -0.001436 -In 13.18411 16.11447 13.18411 -0.001436 -0.000656 -0.001436 -In 13.18411 13.18411 16.11447 -0.001436 -0.001436 -0.000656 -In 16.09472 4.38966 4.38966 -0.000488 0.001121 0.001121 -In 4.38966 16.09472 4.38966 0.001121 -0.000488 0.001121 -In 4.38966 4.38966 16.09472 0.001121 0.001121 -0.000488 -In 13.17405 4.39263 1.46293 -0.000904 1.1e-5 0.000215 -In 13.17405 1.46293 4.39263 -0.000904 0.000215 1.1e-5 -In 4.39263 13.17405 1.46293 1.1e-5 -0.000904 0.000215 -In 1.46293 13.17405 4.39263 0.000215 -0.000904 1.1e-5 -In 4.39263 1.46293 13.17405 1.1e-5 0.000215 -0.000904 -In 1.46293 4.39263 13.17405 0.000215 1.1e-5 -0.000904 -In 16.11542 16.11542 10.25337 -0.001232 -0.001232 -0.000205 -In 16.11542 10.25337 16.11542 -0.001232 -0.000205 -0.001232 -In 10.25337 16.11542 16.11542 -0.000205 -0.001232 -0.001232 -In 16.09801 7.31682 1.45954 0.003826 -0.000847 -0.003589 -In 16.09801 1.45954 7.31682 0.003826 -0.003589 -0.000847 -In 7.31682 16.09801 1.45954 -0.000847 0.003826 -0.003589 -In 1.45954 16.09801 7.31682 -0.003589 0.003826 -0.000847 -In 7.31682 1.45954 16.09801 -0.000847 -0.003589 0.003826 -In 1.45954 7.31682 16.09801 -0.003589 -0.000847 0.003826 -In 10.25015 1.45559 1.45559 0.001382 -0.002272 -0.002272 -In 1.45559 10.25015 1.45559 -0.002272 0.001382 -0.002272 -In 1.45559 1.45559 10.25015 -0.002272 -0.002272 0.001382 -In 16.0984 16.0984 4.39322 0.000213 0.000213 0.00033 -In 16.0984 4.39322 16.0984 0.000213 0.00033 0.000213 -In 16.10238 13.17667 1.47209 0.0003 -0.000552 -0.000522 -In 4.39322 16.0984 16.0984 0.00033 0.000213 0.000213 -In 13.17667 16.10238 1.47209 -0.000552 0.0003 -0.000522 -In 16.10238 1.47209 13.17667 0.0003 -0.000522 -0.000552 -In 13.17667 1.47209 16.10238 -0.000552 -0.000522 0.0003 -In 1.47209 16.10238 13.17667 -0.000522 0.0003 -0.000552 -In 1.47209 13.17667 16.10238 -0.000522 -0.000552 0.0003 -In 4.38906 1.4613 1.4613 0.000731 -9.5e-5 -9.5e-5 -In 1.4613 4.38906 1.4613 -9.5e-5 0.000731 -9.5e-5 -In 1.4613 1.4613 4.38906 -9.5e-5 -9.5e-5 0.000731 -In 16.10468 16.10468 16.10468 0.000597 0.000597 0.000597 -In 16.09903 1.46577 1.46577 0.000197 0.000292 0.000292 -In 1.46577 16.09903 1.46577 0.000292 0.000197 0.000292 -In 1.46577 1.46577 16.09903 0.000292 0.000292 0.000197 -P 11.76989 11.76989 8.80853 -0.002905 -0.002905 -0.007847 -P 11.76989 8.80853 11.76989 -0.002905 -0.007847 -0.002905 -P 8.80853 11.76989 11.76989 -0.007847 -0.002905 -0.002905 -P 11.72682 8.7823 5.84036 0.013906 0.001097 -0.018104 -P 11.72682 5.84036 8.7823 0.013906 -0.018104 0.001097 -P 8.7823 11.72682 5.84036 0.001097 0.013906 -0.018104 -P 8.7823 5.84036 11.72682 0.001097 -0.018104 0.013906 -P 5.84036 11.72682 8.7823 -0.018104 0.013906 0.001097 -P 5.84036 8.7823 11.72682 -0.018104 0.001097 0.013906 -P 8.7558 5.78656 5.78656 0.011928 0.006858 0.006858 -P 5.78656 8.7558 5.78656 0.006858 0.011928 0.006858 -P 5.78656 5.78656 8.7558 0.006858 0.006858 0.011928 -P 14.63592 8.78713 8.78713 0.005721 -0.0023 -0.0023 -P 8.78713 14.63592 8.78713 -0.0023 0.005721 -0.0023 -P 8.78713 8.78713 14.63592 -0.0023 -0.0023 0.005721 -P 8.78029 8.78029 2.92646 0.000331 0.000331 -0.004416 -P 8.78029 2.92646 8.78029 0.000331 -0.004416 0.000331 -P 2.92646 8.78029 8.78029 -0.004416 0.000331 0.000331 -P 14.65318 11.72357 11.72357 -0.001363 -0.001691 -0.001691 -P 11.72357 14.65318 11.72357 -0.001691 -0.001363 -0.001691 -P 11.72357 11.72357 14.65318 -0.001691 -0.001691 -0.001363 -P 14.63092 11.70551 5.8605 0.004688 0.001893 -0.003267 -P 11.70551 14.63092 5.8605 0.001893 0.004688 -0.003267 -P 14.63092 5.8605 11.70551 0.004688 -0.003267 0.001893 -P 11.70551 5.8605 14.63092 0.001893 -0.003267 0.004688 -P 5.8605 14.63092 11.70551 -0.003267 0.004688 0.001893 -P 5.8605 11.70551 14.63092 -0.003267 0.001893 0.004688 -P 14.63481 5.85582 5.85582 0.00184 -0.000957 -0.000957 -P 11.70779 11.70779 2.92971 9.3e-5 9.3e-5 -0.001195 -P 11.70779 2.92971 11.70779 9.3e-5 -0.001195 9.3e-5 -P 5.85582 14.63481 5.85582 -0.000957 0.00184 -0.000957 -P 5.85582 5.85582 14.63481 -0.000957 -0.000957 0.00184 -P 2.92971 11.70779 11.70779 -0.001195 9.3e-5 9.3e-5 -P 11.71022 5.85518 2.92672 0.000523 -0.00218 -0.001272 -P 11.71022 2.92672 5.85518 0.000523 -0.001272 -0.00218 -P 5.85518 11.71022 2.92672 -0.00218 0.000523 -0.001272 -P 2.92672 11.71022 5.85518 -0.001272 0.000523 -0.00218 -P 5.85518 2.92672 11.71022 -0.00218 -0.001272 0.000523 -P 2.92672 5.85518 11.71022 -0.001272 -0.00218 0.000523 -P 5.84194 5.84194 2.90961 0.001408 0.001408 0.001572 -P 5.84194 2.90961 5.84194 0.001408 0.001572 0.001408 -P 2.90961 5.84194 5.84194 0.001572 0.001408 0.001408 -P 14.66549 14.66549 8.77961 0.00093 0.00093 -0.002797 -P 14.66549 8.77961 14.66549 0.00093 -0.002797 0.00093 -P 8.77961 14.66549 14.66549 -0.002797 0.00093 0.00093 -P 14.64439 8.78641 2.91941 0.009168 0.003514 -0.007303 -P 14.64439 2.91941 8.78641 0.009168 -0.007303 0.003514 -P 8.78641 14.64439 2.91941 0.003514 0.009168 -0.007303 -P 8.78641 2.91941 14.64439 0.003514 -0.007303 0.009168 -P 2.91941 14.64439 8.78641 -0.007303 0.009168 0.003514 -P 2.91941 8.78641 14.64439 -0.007303 0.003514 0.009168 -P 8.76971 2.90241 2.90241 7.8e-5 -0.002096 -0.002096 -P 2.90241 8.76971 2.90241 -0.002096 7.8e-5 -0.002096 -P 2.90241 2.90241 8.76971 -0.002096 -0.002096 7.8e-5 -P 0.00137 11.70973 8.78332 0.00155 0.000765 -0.000947 -P 0.00137 8.78332 11.70973 0.00155 -0.000947 0.000765 -P 11.70973 0.00137 8.78332 0.000765 0.00155 -0.000947 -P 8.78332 0.00137 11.70973 -0.000947 0.00155 0.000765 -P 11.70973 8.78332 0.00137 0.000765 -0.000947 0.00155 -P 8.78332 11.70973 0.00137 -0.000947 0.000765 0.00155 -P 17.56003 8.7814 5.85511 -0.000425 0.000499 -0.000765 -P 17.56003 5.85511 8.7814 -0.000425 -0.000765 0.000499 -P 8.7814 17.56003 5.85511 0.000499 -0.000425 -0.000765 -P 5.85511 17.56003 8.7814 -0.000765 -0.000425 0.000499 -P 8.7814 5.85511 17.56003 0.000499 -0.000765 -0.000425 -P 5.85511 8.7814 17.56003 -0.000765 0.000499 -0.000425 -P 14.64292 14.64292 14.64292 -0.000261 -0.000261 -0.000261 -P 14.63493 14.63493 2.93376 0.00019 0.00019 -0.000324 -P 14.63493 2.93376 14.63493 0.00019 -0.000324 0.00019 -P 2.93376 14.63493 14.63493 -0.000324 0.00019 0.00019 -P 14.63255 2.92752 2.92752 -0.000178 0.000298 0.000298 -P 2.92752 14.63255 2.92752 0.000298 -0.000178 0.000298 -P 2.92752 2.92752 14.63255 0.000298 0.000298 -0.000178 -P 2.92173 2.92173 2.92173 0.000594 0.000594 0.000594 -P 0.00977 14.6427 11.71315 -0.000941 0.000253 -0.00126 -P 0.00977 11.71315 14.6427 -0.000941 -0.00126 0.000253 -P 14.6427 0.00977 11.71315 0.000253 -0.000941 -0.00126 -P 14.6427 11.71315 0.00977 0.000253 -0.00126 -0.000941 -P 11.71315 0.00977 14.6427 -0.00126 -0.000941 0.000253 -P 11.71315 14.6427 0.00977 -0.00126 0.000253 -0.000941 -P 17.56044 14.63398 5.85463 0.000457 0.000438 -0.000398 -P 14.63398 17.56044 5.85463 0.000438 0.000457 -0.000398 -P 17.56044 5.85463 14.63398 0.000457 -0.000398 0.000438 -P 14.63398 5.85463 17.56044 0.000438 -0.000398 0.000457 -P 0.00191 11.70932 2.93098 0.000314 -0.000474 -0.000475 -P 5.85463 17.56044 14.63398 -0.000398 0.000457 0.000438 -P 5.85463 14.63398 17.56044 -0.000398 0.000438 0.000457 -P 11.70932 0.00191 2.93098 -0.000474 0.000314 -0.000475 -P 0.00191 2.93098 11.70932 0.000314 -0.000475 -0.000474 -P 11.70932 2.93098 0.00191 -0.000474 -0.000475 0.000314 -P 17.55451 5.84961 2.92213 0.000721 0.000632 0.000835 -P 2.93098 0.00191 11.70932 -0.000475 0.000314 -0.000474 -P 17.55451 2.92213 5.84961 0.000721 0.000835 0.000632 -P 2.93098 11.70932 0.00191 -0.000475 -0.000474 0.000314 -P 5.84961 17.55451 2.92213 0.000632 0.000721 0.000835 -P 2.92213 17.55451 5.84961 0.000835 0.000721 0.000632 -P 5.84961 2.92213 17.55451 0.000632 0.000835 0.000721 -P 2.92213 5.84961 17.55451 0.000835 0.000632 0.000721 -P 0.00386 0.00386 8.778 -0.000949 -0.000949 0.001853 -P 0.00386 8.778 0.00386 -0.000949 0.001853 -0.000949 -P 8.778 0.00386 0.00386 0.001853 -0.000949 -0.000949 -P 0.00386 0.00386 14.63622 9.2e-5 9.2e-5 -0.000209 -P 0.00386 14.63622 0.00386 9.2e-5 -0.000209 9.2e-5 -P 14.63622 0.00386 0.00386 -0.000209 9.2e-5 9.2e-5 -P 17.56008 17.56008 2.92707 -3.4e-5 -3.4e-5 0.000276 -P 17.56008 2.92707 17.56008 -3.4e-5 0.000276 -3.4e-5 -P 2.92707 17.56008 17.56008 0.000276 -3.4e-5 -3.4e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95249887 stress="-7.1473 0.37077 0.37077 0.37077 -7.1473 0.37077 0.37077 0.37077 -7.1473" pbc="T T T" -In 8.81096 8.81096 8.81096 -0.016197 -0.016197 -0.016197 -In 10.35072 10.35072 10.35072 0.001741 0.001741 0.001741 -In 10.2915 7.19586 7.19586 0.030262 0.021449 0.021449 -In 7.19586 10.2915 7.19586 0.021449 0.030262 0.021449 -In 7.19586 7.19586 10.2915 0.021449 0.021449 0.030262 -In 13.16437 10.25072 7.33647 0.005204 0.001177 -0.004817 -In 13.16437 7.33647 10.25072 0.005204 -0.004817 0.001177 -In 10.25072 13.16437 7.33647 0.001177 0.005204 -0.004817 -In 10.25072 7.33647 13.16437 0.001177 -0.004817 0.005204 -In 7.33647 13.16437 10.25072 -0.004817 0.005204 0.001177 -In 7.33647 10.25072 13.16437 -0.004817 0.001177 0.005204 -In 10.24192 10.24192 4.39269 0.002263 0.002263 -0.006998 -In 10.24192 4.39269 10.24192 0.002263 -0.006998 0.002263 -In 4.39269 10.24192 10.24192 -0.006998 0.002263 0.002263 -In 7.30713 7.30713 4.36551 0.00197 0.00197 0.011918 -In 7.30713 4.36551 7.30713 0.00197 0.011918 0.00197 -In 4.36551 7.30713 7.30713 0.011918 0.00197 0.00197 -In 13.22158 13.22158 10.26363 0.001885 0.001885 -0.002674 -In 13.22158 10.26363 13.22158 0.001885 -0.002674 0.001885 -In 10.26363 13.22158 13.22158 -0.002674 0.001885 0.001885 -In 13.18816 7.3196 4.37693 0.006694 0.000686 -0.006848 -In 13.18816 4.37693 7.3196 0.006694 -0.006848 0.000686 -In 7.3196 13.18816 4.37693 0.000686 0.006694 -0.006848 -In 4.37693 13.18816 7.3196 -0.006848 0.006694 0.000686 -In 7.3196 4.37693 13.18816 0.000686 -0.006848 0.006694 -In 4.37693 7.3196 13.18816 -0.006848 0.000686 0.006694 -In 10.25102 4.34765 4.34765 -0.001839 0.003431 0.003431 -In 4.34765 10.25102 4.34765 0.003431 -0.001839 0.003431 -In 4.34765 4.34765 10.25102 0.003431 0.003431 -0.001839 -In 16.09881 10.25166 10.25166 0.003827 -0.003419 -0.003419 -In 10.25166 16.09881 10.25166 -0.003419 0.003827 -0.003419 -In 10.25166 10.25166 16.09881 -0.003419 -0.003419 0.003827 -In 16.09489 7.32171 7.32171 0.006209 -0.006073 -0.006073 -In 13.1704 13.1704 4.39639 -0.001534 -0.001534 -0.001497 -In 13.1704 4.39639 13.1704 -0.001534 -0.001497 -0.001534 -In 7.32171 16.09489 7.32171 -0.006073 0.006209 -0.006073 -In 7.32171 7.32171 16.09489 -0.006073 -0.006073 0.006209 -In 4.39639 13.1704 13.1704 -0.001497 -0.001534 -0.001534 -In 10.24556 7.31804 1.46249 -0.001527 -0.002282 0.001628 -In 7.31804 10.24556 1.46249 -0.002282 -0.001527 0.001628 -In 10.24556 1.46249 7.31804 -0.001527 0.001628 -0.002282 -In 7.31804 1.46249 10.24556 -0.002282 0.001628 -0.001527 -In 1.46249 10.24556 7.31804 0.001628 -0.001527 -0.002282 -In 1.46249 7.31804 10.24556 0.001628 -0.002282 -0.001527 -In 4.38407 4.38407 4.38407 0.000494 0.000494 0.000494 -In 16.09808 13.17144 7.3195 0.002518 -0.001885 -0.004283 -In 13.17144 16.09808 7.3195 -0.001885 0.002518 -0.004283 -In 16.09808 7.3195 13.17144 0.002518 -0.004283 -0.001885 -In 13.17144 7.3195 16.09808 -0.001885 -0.004283 0.002518 -In 7.3195 16.09808 13.17144 -0.004283 0.002518 -0.001885 -In 7.3195 13.17144 16.09808 -0.004283 -0.001885 0.002518 -In 16.09664 10.24843 4.39474 0.007975 -0.00458 -0.004657 -In 16.09664 4.39474 10.24843 0.007975 -0.004657 -0.00458 -In 10.24843 16.09664 4.39474 -0.00458 0.007975 -0.004657 -In 10.24843 4.39474 16.09664 -0.00458 -0.004657 0.007975 -In 4.39474 16.09664 10.24843 -0.004657 0.007975 -0.00458 -In 4.39474 10.24843 16.09664 -0.004657 -0.00458 0.007975 -In 13.17268 10.24771 1.46453 -0.002421 0.003208 0.001867 -In 10.24771 13.17268 1.46453 0.003208 -0.002421 0.001867 -In 13.17268 1.46453 10.24771 -0.002421 0.001867 0.003208 -In 10.24771 1.46453 13.17268 0.003208 0.001867 -0.002421 -In 1.46453 13.17268 10.24771 0.001867 -0.002421 0.003208 -In 1.46453 10.24771 13.17268 0.001867 0.003208 -0.002421 -In 7.31435 4.38519 1.45179 0.001593 -0.001431 -0.001963 -In 7.31435 1.45179 4.38519 0.001593 -0.001963 -0.001431 -In 4.38519 7.31435 1.45179 -0.001431 0.001593 -0.001963 -In 4.38519 1.45179 7.31435 -0.001431 -0.001963 0.001593 -In 1.45179 7.31435 4.38519 -0.001963 0.001593 -0.001431 -In 1.45179 4.38519 7.31435 -0.001963 -0.001431 0.001593 -In 16.11407 13.18377 13.18377 0.004965 0.002857 0.002857 -In 13.18377 16.11407 13.18377 0.002857 0.004965 0.002857 -In 13.18377 13.18377 16.11407 0.002857 0.002857 0.004965 -In 16.09469 4.38965 4.38965 -0.000451 0.00285 0.00285 -In 4.38965 16.09469 4.38965 0.00285 -0.000451 0.00285 -In 4.38965 4.38965 16.09469 0.00285 0.00285 -0.000451 -In 13.17404 4.39269 1.46295 -0.001848 -0.000966 0.000336 -In 13.17404 1.46295 4.39269 -0.001848 0.000336 -0.000966 -In 4.39269 13.17404 1.46295 -0.000966 -0.001848 0.000336 -In 1.46295 13.17404 4.39269 0.000336 -0.001848 -0.000966 -In 4.39269 1.46295 13.17404 -0.000966 0.000336 -0.001848 -In 1.46295 4.39269 13.17404 0.000336 -0.000966 -0.001848 -In 16.11489 16.11489 10.25292 0.005462 0.005462 0.006504 -In 16.11489 10.25292 16.11489 0.005462 0.006504 0.005462 -In 10.25292 16.11489 16.11489 0.006504 0.005462 0.005462 -In 16.09827 7.31661 1.45922 0.004596 0.002293 -0.002726 -In 16.09827 1.45922 7.31661 0.004596 -0.002726 0.002293 -In 7.31661 16.09827 1.45922 0.002293 0.004596 -0.002726 -In 1.45922 16.09827 7.31661 -0.002726 0.004596 0.002293 -In 7.31661 1.45922 16.09827 0.002293 -0.002726 0.004596 -In 1.45922 7.31661 16.09827 -0.002726 0.002293 0.004596 -In 10.25016 1.45546 1.45546 0.002287 -0.003193 -0.003193 -In 1.45546 10.25016 1.45546 -0.003193 0.002287 -0.003193 -In 1.45546 1.45546 10.25016 -0.003193 -0.003193 0.002287 -In 16.09834 16.09834 4.39326 0.001468 0.001468 -5.0e-6 -In 16.09834 4.39326 16.09834 0.001468 -5.0e-6 0.001468 -In 16.10226 13.17657 1.472 0.002528 0.000395 0.000106 -In 4.39326 16.09834 16.09834 -5.0e-6 0.001468 0.001468 -In 13.17657 16.10226 1.472 0.000395 0.002528 0.000106 -In 16.10226 1.472 13.17657 0.002528 0.000106 0.000395 -In 13.17657 1.472 16.10226 0.000395 0.000106 0.002528 -In 1.472 16.10226 13.17657 0.000106 0.002528 0.000395 -In 1.472 13.17657 16.10226 0.000106 0.000395 0.002528 -In 4.38906 1.46127 1.46127 0.001737 0.000277 0.000277 -In 1.46127 4.38906 1.46127 0.000277 0.001737 0.000277 -In 1.46127 1.46127 4.38906 0.000277 0.000277 0.001737 -In 16.10462 16.10462 16.10462 0.002412 0.002412 0.002412 -In 16.09898 1.46576 1.46576 0.001257 0.000752 0.000752 -In 1.46576 16.09898 1.46576 0.000752 0.001257 0.000752 -In 1.46576 1.46576 16.09898 0.000752 0.000752 0.001257 -P 11.77078 11.77078 8.80648 -0.013513 -0.013513 0.002043 -P 11.77078 8.80648 11.77078 -0.013513 0.002043 -0.013513 -P 8.80648 11.77078 11.77078 0.002043 -0.013513 -0.013513 -P 11.72882 8.78375 5.83767 0.007042 -0.019396 -0.006991 -P 11.72882 5.83767 8.78375 0.007042 -0.006991 -0.019396 -P 8.78375 11.72882 5.83767 -0.019396 0.007042 -0.006991 -P 8.78375 5.83767 11.72882 -0.019396 -0.006991 0.007042 -P 5.83767 11.72882 8.78375 -0.006991 0.007042 -0.019396 -P 5.83767 8.78375 11.72882 -0.006991 -0.019396 0.007042 -P 8.75716 5.78739 5.78739 0.002875 -0.001198 -0.001198 -P 5.78739 8.75716 5.78739 -0.001198 0.002875 -0.001198 -P 5.78739 5.78739 8.75716 -0.001198 -0.001198 0.002875 -P 14.6365 8.78659 8.78659 0.002631 0.003592 0.003592 -P 8.78659 14.6365 8.78659 0.003592 0.002631 0.003592 -P 8.78659 8.78659 14.6365 0.003592 0.003592 0.002631 -P 8.78056 8.78056 2.92652 -0.002561 -0.002561 -0.009561 -P 8.78056 2.92652 8.78056 -0.002561 -0.009561 -0.002561 -P 2.92652 8.78056 8.78056 -0.009561 -0.002561 -0.002561 -P 14.6537 11.72352 11.72352 -0.010865 -0.004108 -0.004108 -P 11.72352 14.6537 11.72352 -0.004108 -0.010865 -0.004108 -P 11.72352 11.72352 14.6537 -0.004108 -0.004108 -0.010865 -P 14.63128 11.70502 5.85995 0.003509 0.011708 0.001849 -P 11.70502 14.63128 5.85995 0.011708 0.003509 0.001849 -P 14.63128 5.85995 11.70502 0.003509 0.001849 0.011708 -P 11.70502 5.85995 14.63128 0.011708 0.001849 0.003509 -P 5.85995 14.63128 11.70502 0.001849 0.003509 0.011708 -P 5.85995 11.70502 14.63128 0.001849 0.011708 0.003509 -P 14.63419 5.85588 5.85588 0.012075 -0.003197 -0.003197 -P 11.70747 11.70747 2.93003 0.004589 0.004589 -0.006557 -P 11.70747 2.93003 11.70747 0.004589 -0.006557 0.004589 -P 5.85588 14.63419 5.85588 -0.003197 0.012075 -0.003197 -P 5.85588 5.85588 14.63419 -0.003197 -0.003197 0.012075 -P 2.93003 11.70747 11.70747 -0.006557 0.004589 0.004589 -P 11.71052 5.85542 2.92712 -0.002647 -0.007624 -0.008261 -P 11.71052 2.92712 5.85542 -0.002647 -0.008261 -0.007624 -P 5.85542 11.71052 2.92712 -0.007624 -0.002647 -0.008261 -P 2.92712 11.71052 5.85542 -0.008261 -0.002647 -0.007624 -P 5.85542 2.92712 11.71052 -0.007624 -0.008261 -0.002647 -P 2.92712 5.85542 11.71052 -0.008261 -0.007624 -0.002647 -P 5.84207 5.84207 2.90953 0.001864 0.001864 0.005638 -P 5.84207 2.90953 5.84207 0.001864 0.005638 0.001864 -P 2.90953 5.84207 5.84207 0.005638 0.001864 0.001864 -P 14.666 14.666 8.77952 -0.007087 -0.007087 -0.005164 -P 14.666 8.77952 14.666 -0.007087 -0.005164 -0.007087 -P 8.77952 14.666 14.666 -0.005164 -0.007087 -0.007087 -P 14.64482 8.78647 2.91903 0.013645 0.005757 -0.010858 -P 14.64482 2.91903 8.78647 0.013645 -0.010858 0.005757 -P 8.78647 14.64482 2.91903 0.005757 0.013645 -0.010858 -P 8.78647 2.91903 14.64482 0.005757 -0.010858 0.013645 -P 2.91903 14.64482 8.78647 -0.010858 0.013645 0.005757 -P 2.91903 8.78647 14.64482 -0.010858 0.005757 0.013645 -P 8.7699 2.90212 2.90212 -0.002059 -1.0e-5 -1.0e-5 -P 2.90212 8.7699 2.90212 -1.0e-5 -0.002059 -1.0e-5 -P 2.90212 2.90212 8.7699 -1.0e-5 -1.0e-5 -0.002059 -P 0.00175 11.70969 8.78324 -0.002164 0.002198 -0.000476 -P 0.00175 8.78324 11.70969 -0.002164 -0.000476 0.002198 -P 11.70969 0.00175 8.78324 0.002198 -0.002164 -0.000476 -P 8.78324 0.00175 11.70969 -0.000476 -0.002164 0.002198 -P 11.70969 8.78324 0.00175 0.002198 -0.000476 -0.002164 -P 8.78324 11.70969 0.00175 -0.000476 0.002198 -0.002164 -P 17.55999 8.78132 5.8551 -0.000567 0.002575 -0.001085 -P 17.55999 5.8551 8.78132 -0.000567 -0.001085 0.002575 -P 8.78132 17.55999 5.8551 0.002575 -0.000567 -0.001085 -P 5.8551 17.55999 8.78132 -0.001085 -0.000567 0.002575 -P 8.78132 5.8551 17.55999 0.002575 -0.001085 -0.000567 -P 5.8551 8.78132 17.55999 -0.001085 0.002575 -0.000567 -P 14.6431 14.6431 14.6431 -0.003658 -0.003658 -0.003658 -P 14.63503 14.63503 2.93366 -0.001227 -0.001227 0.000582 -P 14.63503 2.93366 14.63503 -0.001227 0.000582 -0.001227 -P 2.93366 14.63503 14.63503 0.000582 -0.001227 -0.001227 -P 14.63264 2.9276 2.9276 -0.00156 -0.000407 -0.000407 -P 2.9276 14.63264 2.9276 -0.000407 -0.00156 -0.000407 -P 2.9276 2.9276 14.63264 -0.000407 -0.000407 -0.00156 -P 2.9217 2.9217 2.9217 0.001864 0.001864 0.001864 -P 0.00995 14.64272 11.71313 -0.005025 -0.000864 -0.002285 -P 0.00995 11.71313 14.64272 -0.005025 -0.002285 -0.000864 -P 14.64272 0.00995 11.71313 -0.000864 -0.005025 -0.002285 -P 14.64272 11.71313 0.00995 -0.000864 -0.002285 -0.005025 -P 11.71313 0.00995 14.64272 -0.002285 -0.005025 -0.000864 -P 11.71313 14.64272 0.00995 -0.002285 -0.000864 -0.005025 -P 17.56072 14.63417 5.85461 -0.003082 -0.001918 -0.000506 -P 14.63417 17.56072 5.85461 -0.001918 -0.003082 -0.000506 -P 17.56072 5.85461 14.63417 -0.003082 -0.000506 -0.001918 -P 14.63417 5.85461 17.56072 -0.001918 -0.000506 -0.003082 -P 0.00194 11.70921 2.93091 -9.3e-5 0.000968 0.000345 -P 5.85461 17.56072 14.63417 -0.000506 -0.003082 -0.001918 -P 5.85461 14.63417 17.56072 -0.000506 -0.001918 -0.003082 -P 11.70921 0.00194 2.93091 0.000968 -9.3e-5 0.000345 -P 0.00194 2.93091 11.70921 -9.3e-5 0.000345 0.000968 -P 11.70921 2.93091 0.00194 0.000968 0.000345 -9.3e-5 -P 17.5544 5.84972 2.92212 0.003043 -0.000424 0.001981 -P 2.93091 0.00194 11.70921 0.000345 -9.3e-5 0.000968 -P 17.5544 2.92212 5.84972 0.003043 0.001981 -0.000424 -P 2.93091 11.70921 0.00194 0.000345 0.000968 -9.3e-5 -P 5.84972 17.5544 2.92212 -0.000424 0.003043 0.001981 -P 2.92212 17.5544 5.84972 0.001981 0.003043 -0.000424 -P 5.84972 2.92212 17.5544 -0.000424 0.001981 0.003043 -P 2.92212 5.84972 17.5544 0.001981 -0.000424 0.003043 -P 0.00381 0.00381 8.77818 -0.00198 -0.00198 0.001165 -P 0.00381 8.77818 0.00381 -0.00198 0.001165 -0.00198 -P 8.77818 0.00381 0.00381 0.001165 -0.00198 -0.00198 -P 0.00391 0.00391 14.63632 -0.000661 -0.000661 -0.001767 -P 0.00391 14.63632 0.00391 -0.000661 -0.001767 -0.000661 -P 14.63632 0.00391 0.00391 -0.001767 -0.000661 -0.000661 -P 17.56016 17.56016 2.92711 -0.001229 -0.001229 -0.000113 -P 17.56016 2.92711 17.56016 -0.001229 -0.000113 -0.001229 -P 2.92711 17.56016 17.56016 -0.000113 -0.001229 -0.001229 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95299642 stress="-7.13621 0.3316 0.3316 0.3316 -7.13621 0.3316 0.3316 0.3316 -7.13621" pbc="T T T" -In 8.80914 8.80914 8.80914 -0.012654 -0.012654 -0.012654 -In 10.3507 10.3507 10.3507 0.001209 0.001209 0.001209 -In 10.29502 7.19742 7.19742 0.02309 0.012992 0.012992 -In 7.19742 10.29502 7.19742 0.012992 0.02309 0.012992 -In 7.19742 7.19742 10.29502 0.012992 0.012992 0.02309 -In 13.16544 10.25042 7.33556 0.000227 -0.000654 -0.005701 -In 13.16544 7.33556 10.25042 0.000227 -0.005701 -0.000654 -In 10.25042 13.16544 7.33556 -0.000654 0.000227 -0.005701 -In 10.25042 7.33556 13.16544 -0.000654 -0.005701 0.000227 -In 7.33556 13.16544 10.25042 -0.005701 0.000227 -0.000654 -In 7.33556 10.25042 13.16544 -0.005701 -0.000654 0.000227 -In 10.24197 10.24197 4.39164 0.001161 0.001161 0.001794 -In 10.24197 4.39164 10.24197 0.001161 0.001794 0.001161 -In 4.39164 10.24197 10.24197 0.001794 0.001161 0.001161 -In 7.30754 7.30754 4.36632 0.001209 0.001209 0.011049 -In 7.30754 4.36632 7.30754 0.001209 0.011049 0.001209 -In 4.36632 7.30754 7.30754 0.011049 0.001209 0.001209 -In 13.22151 13.22151 10.26302 -0.000983 -0.000983 -0.000578 -In 13.22151 10.26302 13.22151 -0.000983 -0.000578 -0.000983 -In 10.26302 13.22151 13.22151 -0.000578 -0.000983 -0.000983 -In 13.19 7.31893 4.37498 0.00334 0.00288 -0.004529 -In 13.19 4.37498 7.31893 0.00334 -0.004529 0.00288 -In 7.31893 13.19 4.37498 0.00288 0.00334 -0.004529 -In 4.37498 13.19 7.31893 -0.004529 0.00334 0.00288 -In 7.31893 4.37498 13.19 0.00288 -0.004529 0.00334 -In 4.37498 7.31893 13.19 -0.004529 0.00288 0.00334 -In 10.25099 4.34766 4.34766 -0.002831 0.002801 0.002801 -In 4.34766 10.25099 4.34766 0.002801 -0.002831 0.002801 -In 4.34766 4.34766 10.25099 0.002801 0.002801 -0.002831 -In 16.09925 10.25139 10.25139 0.002458 -0.000684 -0.000684 -In 10.25139 16.09925 10.25139 -0.000684 0.002458 -0.000684 -In 10.25139 10.25139 16.09925 -0.000684 -0.000684 0.002458 -In 16.09525 7.3212 7.3212 0.00572 -0.00254 -0.00254 -In 13.17028 13.17028 4.39629 0.000395 0.000395 -0.001698 -In 13.17028 4.39629 13.17028 0.000395 -0.001698 0.000395 -In 7.3212 16.09525 7.3212 -0.00254 0.00572 -0.00254 -In 7.3212 7.3212 16.09525 -0.00254 -0.00254 0.00572 -In 4.39629 13.17028 13.17028 -0.001698 0.000395 0.000395 -In 10.2456 7.31785 1.46268 -0.000334 -0.001452 -0.001525 -In 7.31785 10.2456 1.46268 -0.001452 -0.000334 -0.001525 -In 10.2456 1.46268 7.31785 -0.000334 -0.001525 -0.001452 -In 7.31785 1.46268 10.2456 -0.001452 -0.001525 -0.000334 -In 1.46268 10.2456 7.31785 -0.001525 -0.000334 -0.001452 -In 1.46268 7.31785 10.2456 -0.001525 -0.001452 -0.000334 -In 4.38418 4.38418 4.38418 0.000487 0.000487 0.000487 -In 16.09823 13.17128 7.31917 0.003447 0.001048 -0.001186 -In 13.17128 16.09823 7.31917 0.001048 0.003447 -0.001186 -In 16.09823 7.31917 13.17128 0.003447 -0.001186 0.001048 -In 13.17128 7.31917 16.09823 0.001048 -0.001186 0.003447 -In 7.31917 16.09823 13.17128 -0.001186 0.003447 0.001048 -In 7.31917 13.17128 16.09823 -0.001186 0.001048 0.003447 -In 16.09705 10.24837 4.39451 0.006193 -0.002205 -0.002389 -In 16.09705 4.39451 10.24837 0.006193 -0.002389 -0.002205 -In 10.24837 16.09705 4.39451 -0.002205 0.006193 -0.002389 -In 10.24837 4.39451 16.09705 -0.002205 -0.002389 0.006193 -In 4.39451 16.09705 10.24837 -0.002389 0.006193 -0.002205 -In 4.39451 10.24837 16.09705 -0.002389 -0.002205 0.006193 -In 13.17246 10.248 1.46472 0.000733 0.000509 -0.001961 -In 10.248 13.17246 1.46472 0.000509 0.000733 -0.001961 -In 13.17246 1.46472 10.248 0.000733 -0.001961 0.000509 -In 10.248 1.46472 13.17246 0.000509 -0.001961 0.000733 -In 1.46472 13.17246 10.248 -0.001961 0.000733 0.000509 -In 1.46472 10.248 13.17246 -0.001961 0.000509 0.000733 -In 7.31447 4.38517 1.45174 0.00025 0.00071 0.000891 -In 7.31447 1.45174 4.38517 0.00025 0.000891 0.00071 -In 4.38517 7.31447 1.45174 0.00071 0.00025 0.000891 -In 4.38517 1.45174 7.31447 0.00071 0.000891 0.00025 -In 1.45174 7.31447 4.38517 0.000891 0.00025 0.00071 -In 1.45174 4.38517 7.31447 0.000891 0.00071 0.00025 -In 16.11419 13.18376 13.18376 0.000589 0.000754 0.000754 -In 13.18376 16.11419 13.18376 0.000754 0.000589 0.000754 -In 13.18376 13.18376 16.11419 0.000754 0.000754 0.000589 -In 16.09464 4.38987 4.38987 0.002344 -0.000731 -0.000731 -In 4.38987 16.09464 4.38987 -0.000731 0.002344 -0.000731 -In 4.38987 4.38987 16.09464 -0.000731 -0.000731 0.002344 -In 13.17389 4.39266 1.46299 0.000469 -0.002269 -0.001544 -In 13.17389 1.46299 4.39266 0.000469 -0.001544 -0.002269 -In 4.39266 13.17389 1.46299 -0.002269 0.000469 -0.001544 -In 1.46299 13.17389 4.39266 -0.001544 0.000469 -0.002269 -In 4.39266 1.46299 13.17389 -0.002269 -0.001544 0.000469 -In 1.46299 4.39266 13.17389 -0.001544 -0.002269 0.000469 -In 16.11496 16.11496 10.25313 0.001228 0.001228 0.002668 -In 16.11496 10.25313 16.11496 0.001228 0.002668 0.001228 -In 10.25313 16.11496 16.11496 0.002668 0.001228 0.001228 -In 16.09881 7.31665 1.45879 0.004252 -0.00118 -0.003068 -In 16.09881 1.45879 7.31665 0.004252 -0.003068 -0.00118 -In 7.31665 16.09881 1.45879 -0.00118 0.004252 -0.003068 -In 1.45879 16.09881 7.31665 -0.003068 0.004252 -0.00118 -In 7.31665 1.45879 16.09881 -0.00118 -0.003068 0.004252 -In 1.45879 7.31665 16.09881 -0.003068 -0.00118 0.004252 -In 10.25036 1.45513 1.45513 0.001252 -0.000535 -0.000535 -In 1.45513 10.25036 1.45513 -0.000535 0.001252 -0.000535 -In 1.45513 1.45513 10.25036 -0.000535 -0.000535 0.001252 -In 16.09841 16.09841 4.39328 7.7e-5 7.7e-5 -0.000482 -In 16.09841 4.39328 16.09841 7.7e-5 -0.000482 7.7e-5 -In 16.10237 13.17654 1.47194 -3.5e-5 -1.7e-5 -1.3e-5 -In 4.39328 16.09841 16.09841 -0.000482 7.7e-5 7.7e-5 -In 13.17654 16.10237 1.47194 -1.7e-5 -3.5e-5 -1.3e-5 -In 16.10237 1.47194 13.17654 -3.5e-5 -1.3e-5 -1.7e-5 -In 13.17654 1.47194 16.10237 -1.7e-5 -1.3e-5 -3.5e-5 -In 1.47194 16.10237 13.17654 -1.3e-5 -3.5e-5 -1.7e-5 -In 1.47194 13.17654 16.10237 -1.3e-5 -1.7e-5 -3.5e-5 -In 4.38919 1.46128 1.46128 0.000108 0.001072 0.001072 -In 1.46128 4.38919 1.46128 0.001072 0.000108 0.001072 -In 1.46128 1.46128 4.38919 0.001072 0.001072 0.000108 -In 16.10477 16.10477 16.10477 -0.000132 -0.000132 -0.000132 -In 16.09904 1.46582 1.46582 2.1e-5 0.000471 0.000471 -In 1.46582 16.09904 1.46582 0.000471 2.1e-5 0.000471 -In 1.46582 1.46582 16.09904 0.000471 0.000471 2.1e-5 -P 11.77032 11.77032 8.80526 -0.015287 -0.015287 0.001289 -P 11.77032 8.80526 11.77032 -0.015287 0.001289 -0.015287 -P 8.80526 11.77032 11.77032 0.001289 -0.015287 -0.015287 -P 11.73074 8.78321 5.8353 0.006259 -0.014101 -0.004179 -P 11.73074 5.8353 8.78321 0.006259 -0.004179 -0.014101 -P 8.78321 11.73074 5.8353 -0.014101 0.006259 -0.004179 -P 8.78321 5.8353 11.73074 -0.014101 -0.004179 0.006259 -P 5.8353 11.73074 8.78321 -0.004179 0.006259 -0.014101 -P 5.8353 8.78321 11.73074 -0.004179 -0.014101 0.006259 -P 8.75831 5.78785 5.78785 0.007271 0.007351 0.007351 -P 5.78785 8.75831 5.78785 0.007351 0.007271 0.007351 -P 5.78785 5.78785 8.75831 0.007351 0.007351 0.007271 -P 14.6371 8.7865 8.7865 0.001485 0.001052 0.001052 -P 8.7865 14.6371 8.7865 0.001052 0.001485 0.001052 -P 8.7865 8.7865 14.6371 0.001052 0.001052 0.001485 -P 8.78054 8.78054 2.92581 -0.003638 -0.003638 -0.005177 -P 8.78054 2.92581 8.78054 -0.003638 -0.005177 -0.003638 -P 2.92581 8.78054 8.78054 -0.005177 -0.003638 -0.003638 -P 14.65319 11.72316 11.72316 -0.006771 -0.003431 -0.003431 -P 11.72316 14.65319 11.72316 -0.003431 -0.006771 -0.003431 -P 11.72316 11.72316 14.65319 -0.003431 -0.003431 -0.006771 -P 14.6318 11.70562 5.85973 0.002919 0.007074 -0.001412 -P 11.70562 14.6318 5.85973 0.007074 0.002919 -0.001412 -P 14.6318 5.85973 11.70562 0.002919 -0.001412 0.007074 -P 11.70562 5.85973 14.6318 0.007074 -0.001412 0.002919 -P 5.85973 14.6318 11.70562 -0.001412 0.002919 0.007074 -P 5.85973 11.70562 14.6318 -0.001412 0.007074 0.002919 -P 14.63472 5.85567 5.85567 0.009164 -0.003332 -0.003332 -P 11.70762 11.70762 2.92972 0.005107 0.005107 -0.004435 -P 11.70762 2.92972 11.70762 0.005107 -0.004435 0.005107 -P 5.85567 14.63472 5.85567 -0.003332 0.009164 -0.003332 -P 5.85567 5.85567 14.63472 -0.003332 -0.003332 0.009164 -P 2.92972 11.70762 11.70762 -0.004435 0.005107 0.005107 -P 11.71051 5.85499 2.92674 -0.001758 -0.005858 -0.006423 -P 11.71051 2.92674 5.85499 -0.001758 -0.006423 -0.005858 -P 5.85499 11.71051 2.92674 -0.005858 -0.001758 -0.006423 -P 2.92674 11.71051 5.85499 -0.006423 -0.001758 -0.005858 -P 5.85499 2.92674 11.71051 -0.005858 -0.006423 -0.001758 -P 2.92674 5.85499 11.71051 -0.006423 -0.005858 -0.001758 -P 5.8423 5.8423 2.90992 0.003127 0.003127 0.003767 -P 5.8423 2.90992 5.8423 0.003127 0.003767 0.003127 -P 2.90992 5.8423 5.8423 0.003767 0.003127 0.003127 -P 14.66579 14.66579 8.77906 -0.004522 -0.004522 -0.003928 -P 14.66579 8.77906 14.66579 -0.004522 -0.003928 -0.004522 -P 8.77906 14.66579 14.66579 -0.003928 -0.004522 -0.004522 -P 14.64619 8.78696 2.91792 0.008334 0.004507 -0.008607 -P 14.64619 2.91792 8.78696 0.008334 -0.008607 0.004507 -P 8.78696 14.64619 2.91792 0.004507 0.008334 -0.008607 -P 8.78696 2.91792 14.64619 0.004507 -0.008607 0.008334 -P 2.91792 14.64619 8.78696 -0.008607 0.008334 0.004507 -P 2.91792 8.78696 14.64619 -0.008607 0.004507 0.008334 -P 8.76986 2.90192 2.90192 0.000466 6.9e-5 6.9e-5 -P 2.90192 8.76986 2.90192 6.9e-5 0.000466 6.9e-5 -P 2.90192 2.90192 8.76986 6.9e-5 6.9e-5 0.000466 -P 0.00183 11.70984 8.78315 -0.00058 0.001499 -0.000758 -P 0.00183 8.78315 11.70984 -0.00058 -0.000758 0.001499 -P 11.70984 0.00183 8.78315 0.001499 -0.00058 -0.000758 -P 8.78315 0.00183 11.70984 -0.000758 -0.00058 0.001499 -P 11.70984 8.78315 0.00183 0.001499 -0.000758 -0.00058 -P 8.78315 11.70984 0.00183 -0.000758 0.001499 -0.00058 -P 17.55993 8.78147 5.85501 0.000991 0.00151 -0.00068 -P 17.55993 5.85501 8.78147 0.000991 -0.00068 0.00151 -P 8.78147 17.55993 5.85501 0.00151 0.000991 -0.00068 -P 5.85501 17.55993 8.78147 -0.00068 0.000991 0.00151 -P 8.78147 5.85501 17.55993 0.00151 -0.00068 0.000991 -P 5.85501 8.78147 17.55993 -0.00068 0.00151 0.000991 -P 14.64294 14.64294 14.64294 -0.00166 -0.00166 -0.00166 -P 14.635 14.635 2.93364 -0.001005 -0.001005 -0.000222 -P 14.635 2.93364 14.635 -0.001005 -0.000222 -0.001005 -P 2.93364 14.635 14.635 -0.000222 -0.001005 -0.001005 -P 14.63258 2.92762 2.92762 -0.000435 0.000213 0.000213 -P 2.92762 14.63258 2.92762 0.000213 -0.000435 0.000213 -P 2.92762 2.92762 14.63258 0.000213 0.000213 -0.000435 -P 2.92182 2.92182 2.92182 0.000927 0.000927 0.000927 -P 0.00967 14.64267 11.71293 -0.002054 -0.001041 -0.000153 -P 0.00967 11.71293 14.64267 -0.002054 -0.000153 -0.001041 -P 14.64267 0.00967 11.71293 -0.001041 -0.002054 -0.000153 -P 14.64267 11.71293 0.00967 -0.001041 -0.000153 -0.002054 -P 11.71293 0.00967 14.64267 -0.000153 -0.002054 -0.001041 -P 11.71293 14.64267 0.00967 -0.000153 -0.001041 -0.002054 -P 17.56067 14.63415 5.85456 -0.001016 -0.000613 -0.000644 -P 14.63415 17.56067 5.85456 -0.000613 -0.001016 -0.000644 -P 17.56067 5.85456 14.63415 -0.001016 -0.000644 -0.000613 -P 14.63415 5.85456 17.56067 -0.000613 -0.000644 -0.001016 -P 0.00195 11.70922 2.93089 0.000459 0.002232 -0.001046 -P 5.85456 17.56067 14.63415 -0.000644 -0.001016 -0.000613 -P 5.85456 14.63415 17.56067 -0.000644 -0.000613 -0.001016 -P 11.70922 0.00195 2.93089 0.002232 0.000459 -0.001046 -P 0.00195 2.93089 11.70922 0.000459 -0.001046 0.002232 -P 11.70922 2.93089 0.00195 0.002232 -0.001046 0.000459 -P 17.55457 5.84977 2.92227 0.001529 -0.000748 0.000452 -P 2.93089 0.00195 11.70922 -0.001046 0.000459 0.002232 -P 17.55457 2.92227 5.84977 0.001529 0.000452 -0.000748 -P 2.93089 11.70922 0.00195 -0.001046 0.002232 0.000459 -P 5.84977 17.55457 2.92227 -0.000748 0.001529 0.000452 -P 2.92227 17.55457 5.84977 0.000452 0.001529 -0.000748 -P 5.84977 2.92227 17.55457 -0.000748 0.000452 0.001529 -P 2.92227 5.84977 17.55457 0.000452 -0.000748 0.001529 -P 0.00363 0.00363 8.77839 -0.001524 -0.001524 0.000888 -P 0.00363 8.77839 0.00363 -0.001524 0.000888 -0.001524 -P 8.77839 0.00363 0.00363 0.000888 -0.001524 -0.001524 -P 0.00389 0.00389 14.63625 0.000153 0.000153 -0.000542 -P 0.00389 14.63625 0.00389 0.000153 -0.000542 0.000153 -P 14.63625 0.00389 0.00389 -0.000542 0.000153 0.000153 -P 17.56011 17.56011 2.92713 -0.000257 -0.000257 2.4e-5 -P 17.56011 2.92713 17.56011 -0.000257 2.4e-5 -0.000257 -P 2.92713 17.56011 17.56011 2.4e-5 -0.000257 -0.000257 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.9624029 stress="-7.56117 2.09705 0.0 2.09705 -7.56117 0.0 0.0 0.0 -6.49061" pbc="T T T" -In 8.78064 8.78064 8.93868 -0.0 -0.0 -0.547019 -In 10.32711 10.32711 10.30479 0.39416 0.39416 0.415889 -In 10.21432 7.34695 7.06001 0.084774 -0.084774 -0.036641 -In 7.34695 10.21432 7.06001 -0.084774 0.084774 -0.036641 -In 7.23416 7.23416 10.30479 -0.39416 -0.39416 0.415889 -In 13.17799 10.27595 7.34102 0.000538 -0.016555 -0.018532 -In 13.13646 7.35862 10.25156 -0.007573 -0.028287 -0.013037 -In 10.27595 13.17799 7.34102 -0.016555 0.000538 -0.018532 -In 10.23622 7.32506 13.16724 0.005784 -0.005784 0.00164 -In 7.35862 13.13646 10.25156 -0.028287 -0.007573 -0.013037 -In 7.32506 10.23622 13.16724 -0.005784 0.005784 0.00164 -In 10.27219 10.27219 4.328 -0.006639 -0.006639 0.004129 -In 10.20266 4.42481 10.25156 0.028287 0.007573 -0.013037 -In 4.42481 10.20266 10.25156 0.007573 0.028287 -0.013037 -In 7.28909 7.28909 4.328 0.006639 0.006639 0.004129 -In 7.28532 4.38329 7.34102 0.016555 -0.000538 -0.018532 -In 4.38329 7.28532 7.34102 -0.000538 0.016555 -0.018532 -In 13.22479 13.22479 10.26018 0.012554 0.012554 0.040598 -In 13.2124 10.25989 13.22154 0.005609 0.015985 0.007973 -In 10.25989 13.2124 13.22154 0.015985 0.005609 0.007973 -In 13.20499 7.31886 4.3511 -0.007344 0.005281 0.00619 -In 13.11432 4.44696 7.33078 -0.020078 0.020078 0.038681 -In 7.31886 13.20499 4.3511 0.005281 -0.007344 0.00619 -In 4.44696 13.11432 7.33078 0.020078 -0.020078 0.038681 -In 7.30138 4.34887 13.22154 -0.015985 -0.005609 0.007973 -In 4.34887 7.30138 13.22154 -0.005609 -0.015985 0.007973 -In 10.24242 4.35628 4.3511 -0.005281 0.007344 0.00619 -In 4.35628 10.24242 4.3511 0.007344 -0.005281 0.00619 -In 4.33648 4.33648 10.26018 -0.012554 -0.012554 0.040598 -In 16.09783 10.25152 10.25313 -0.000378 -0.001932 -0.006235 -In 10.25152 16.09783 10.25313 -0.001932 -0.000378 -0.006235 -In 10.24903 10.24903 16.09627 0.001401 0.001401 0.004267 -In 16.09411 7.32562 7.32633 -0.002102 -0.004359 -0.005185 -In 13.18087 13.18087 4.39081 -0.003348 -0.003348 -0.002373 -In 13.16163 4.39964 13.16779 0.00313 -0.00313 -0.004038 -In 7.32562 16.09411 7.32633 -0.004359 -0.002102 -0.005185 -In 7.31224 7.31224 16.09627 -0.001401 -0.001401 0.004267 -In 4.39964 13.16163 13.16779 -0.00313 0.00313 -0.004038 -In 10.24431 7.31697 1.45356 -0.000588 0.000588 0.006772 -In 7.31697 10.24431 1.45356 0.000588 -0.000588 0.006772 -In 10.23566 1.46716 7.32633 0.004359 0.002102 -0.005185 -In 7.30976 1.46344 10.25313 0.001932 0.000378 -0.006235 -In 1.46716 10.23566 7.32633 0.002102 0.004359 -0.005185 -In 1.46344 7.30976 10.25313 0.000378 0.001932 -0.006235 -In 4.38041 4.38041 4.39081 0.003348 0.003348 -0.002373 -In 16.10521 13.17558 7.32132 0.002014 -0.005621 -0.001967 -In 13.17558 16.10521 7.32132 -0.005621 0.002014 -0.001967 -In 16.08675 7.31948 13.16373 -0.001427 -0.007365 -0.003414 -In 13.1726 7.31602 16.09798 -0.001337 0.000658 0.000834 -In 7.31948 16.08675 13.16373 -0.007365 -0.001427 -0.003414 -In 7.31602 13.1726 16.09798 0.000658 -0.001337 0.000834 -In 16.10558 10.25092 4.39526 -0.000809 -0.005149 -0.004745 -In 16.08554 4.39872 10.24544 -0.002983 -0.006012 -0.001757 -In 10.25092 16.10558 4.39526 -0.005149 -0.000809 -0.004745 -In 10.24526 4.38867 16.09798 -0.000658 0.001337 0.000834 -In 4.39872 16.08554 10.24544 -0.006012 -0.002983 -0.001757 -In 4.38867 10.24526 16.09798 0.001337 -0.000658 0.000834 -In 13.18843 10.25199 1.44103 0.001151 -0.001222 0.002059 -In 10.25199 13.18843 1.44103 -0.001222 0.001151 0.002059 -In 13.16255 1.47573 10.24544 0.006012 0.002983 -0.001757 -In 10.2418 1.47452 13.16373 0.007365 0.001427 -0.003414 -In 1.47573 13.16255 10.24544 0.002983 0.006012 -0.001757 -In 1.47452 10.2418 13.16373 0.001427 0.007365 -0.003414 -In 7.30929 4.37285 1.44103 0.001222 -0.001151 0.002059 -In 7.31035 1.45569 4.39526 0.005149 0.000809 -0.004745 -In 4.37285 7.30929 1.44103 -0.001151 0.001222 0.002059 -In 4.38569 1.45607 7.32132 0.005621 -0.002014 -0.001967 -In 1.45569 7.31035 4.39526 0.000809 0.005149 -0.004745 -In 1.45607 4.38569 7.32132 -0.002014 0.005621 -0.001967 -In 16.1153 13.17984 13.17646 -0.002855 0.005914 0.00361 -In 13.17984 16.1153 13.17646 0.005914 -0.002855 0.00361 -In 13.18898 13.18898 16.10918 0.000623 0.000623 -3.7e-5 -In 16.08603 4.38917 4.40348 -0.005175 0.009991 0.002413 -In 4.38917 16.08603 4.40348 0.009991 -0.005175 0.002413 -In 4.3723 4.3723 16.10918 -0.000623 -0.000623 -3.7e-5 -In 13.17168 4.38959 1.4629 -0.005847 0.005847 0.008544 -In 13.17211 1.47524 4.40348 -0.009991 0.005175 0.002413 -In 4.38959 13.17168 1.4629 0.005847 -0.005847 0.008544 -In 1.47524 13.17211 4.40348 0.005175 -0.009991 0.002413 -In 4.38144 1.44597 13.17646 -0.005914 0.002855 0.00361 -In 1.44597 4.38144 13.17646 0.002855 -0.005914 0.00361 -In 16.11579 16.11579 10.24925 0.002743 0.002743 0.022055 -In 16.12341 10.25219 16.1044 0.000545 0.005508 0.001173 -In 10.25219 16.12341 16.1044 0.005508 0.000545 0.001173 -In 16.10294 7.31307 1.46024 -0.002091 0.000631 0.002154 -In 16.08173 1.47954 7.32362 -0.004331 0.004331 0.016753 -In 7.31307 16.10294 1.46024 0.000631 -0.002091 0.002154 -In 1.47954 16.08173 7.32362 0.004331 -0.004331 0.016753 -In 7.30909 1.43787 16.1044 -0.005508 -0.000545 0.001173 -In 1.43787 7.30909 16.1044 -0.000545 -0.005508 0.001173 -In 10.2482 1.45834 1.46024 -0.000631 0.002091 0.002154 -In 1.45834 10.2482 1.46024 0.002091 -0.000631 0.002154 -In 1.44549 1.44549 10.24925 -0.002743 -0.002743 0.022055 -In 16.10398 16.10398 4.39945 -0.000524 -0.000524 0.00468 -In 16.08952 4.3888 16.09946 0.002213 -0.001446 0.003178 -In 16.11048 13.1786 1.47437 0.001386 -0.002231 -0.000143 -In 4.3888 16.08952 16.09946 -0.001446 0.002213 0.003178 -In 13.1786 16.11048 1.47437 -0.002231 0.001386 -0.000143 -In 16.09357 1.4677 13.17542 0.003177 -0.003177 0.00456 -In 13.17247 1.47175 16.09946 0.001446 -0.002213 0.003178 -In 1.4677 16.09357 13.17542 -0.003177 0.003177 0.00456 -In 1.47175 13.17247 16.09946 -0.002213 0.001446 0.003178 -In 4.38268 1.4508 1.47437 0.002231 -0.001386 -0.000143 -In 1.4508 4.38268 1.47437 -0.001386 0.002231 -0.000143 -In 1.4573 1.4573 4.39945 0.000524 0.000524 0.00468 -In 16.10278 16.10278 16.10355 -0.000201 -0.000201 0.003006 -In 16.09574 1.46554 1.46939 -0.002228 0.002228 0.004354 -In 1.46554 16.09574 1.46939 0.002228 -0.002228 0.004354 -In 1.4585 1.4585 16.10355 0.000201 0.000201 0.003006 -P 11.77705 11.77705 8.81414 -0.040064 -0.040064 -0.023434 -P 11.74979 8.81699 11.77864 -0.025042 0.004979 -0.022312 -P 8.81699 11.74979 11.77864 0.004979 -0.025042 -0.022312 -P 11.76775 8.83624 5.78206 0.011597 -0.002787 -0.010112 -P 11.59534 5.96594 8.76514 0.033122 -0.033122 -0.032978 -P 8.83624 11.76775 5.78206 -0.002787 0.011597 -0.010112 -P 8.74428 5.81148 11.77864 -0.004979 0.025042 -0.022312 -P 5.96594 11.59534 8.76514 -0.033122 0.033122 -0.032978 -P 5.81148 8.74428 11.77864 0.025042 -0.004979 -0.022312 -P 8.72504 5.79353 5.78206 0.002787 -0.011597 -0.010112 -P 5.79353 8.72504 5.78206 -0.011597 0.002787 -0.010112 -P 5.78422 5.78422 8.81414 0.040064 0.040064 -0.023434 -P 14.63117 8.78965 8.78693 0.002028 0.008124 0.005632 -P 8.78965 14.63117 8.78693 0.008124 0.002028 0.005632 -P 8.78064 8.78064 14.64483 -0.0 -0.0 -0.002079 -P 8.78064 8.78064 2.91808 -0.0 -0.0 -0.001125 -P 8.77162 2.9301 8.78693 -0.008124 -0.002028 0.005632 -P 2.9301 8.77162 8.78693 -0.002028 -0.008124 0.005632 -P 14.64878 11.72031 11.72361 -0.006624 -0.001277 -0.00468 -P 11.72031 14.64878 11.72361 -0.001277 -0.006624 -0.00468 -P 11.72472 11.72472 14.65906 -0.001624 -0.001624 -0.002754 -P 14.64227 11.71583 5.85347 0.000426 0.008243 0.00393 -P 11.71583 14.64227 5.85347 0.008243 0.000426 0.00393 -P 14.61135 5.86629 11.69213 -0.000625 0.010618 0.004731 -P 11.70269 5.85858 14.63602 -0.00137 0.00137 -0.000382 -P 5.86629 14.61135 11.69213 0.010618 -0.000625 0.004731 -P 5.85858 11.70269 14.63602 0.00137 -0.00137 -0.000382 -P 14.62142 5.86579 5.8644 0.006581 -0.002014 -0.005722 -P 11.73625 11.73625 2.88743 0.002298 0.002298 0.002151 -P 11.69499 2.94993 11.69213 -0.010618 0.000625 0.004731 -P 5.86579 14.62142 5.8644 -0.002014 0.006581 -0.005722 -P 5.83656 5.83656 14.65906 0.001624 0.001624 -0.002754 -P 2.94993 11.69499 11.69213 0.000625 -0.010618 0.004731 -P 11.70567 5.85561 2.92434 0.00276 -0.00276 -0.00349 -P 11.69548 2.93985 5.8644 0.002014 -0.006581 -0.005722 -P 5.85561 11.70567 2.92434 -0.00276 0.00276 -0.00349 -P 2.93985 11.69548 5.8644 -0.006581 0.002014 -0.005722 -P 5.84097 2.9125 11.72361 0.001277 0.006624 -0.00468 -P 2.9125 5.84097 11.72361 0.006624 0.001277 -0.00468 -P 5.82502 5.82502 2.88743 -0.002298 -0.002298 0.002151 -P 5.84544 2.919 5.85347 -0.008243 -0.000426 0.00393 -P 2.919 5.84544 5.85347 -0.000426 -0.008243 0.00393 -P 14.66866 14.66866 8.77807 -0.012215 -0.012215 -0.011028 -P 14.66328 8.77942 14.66484 -0.005953 -0.001843 -0.005405 -P 8.77942 14.66328 14.66484 -0.001843 -0.005953 -0.005405 -P 14.65626 8.79697 2.90738 0.002829 -3.8e-5 -0.001059 -P 14.60079 2.96049 8.77639 0.009088 -0.009088 -0.010543 -P 8.79697 14.65626 2.90738 -3.8e-5 0.002829 -0.001059 -P 8.78186 2.89799 14.66484 0.001843 0.005953 -0.005405 -P 2.96049 14.60079 8.77639 -0.009088 0.009088 -0.010543 -P 2.89799 8.78186 14.66484 0.005953 0.001843 -0.005405 -P 8.7643 2.90502 2.90738 3.8e-5 -0.002829 -0.001059 -P 2.90502 8.7643 2.90738 -0.002829 3.8e-5 -0.001059 -P 2.89262 2.89262 8.77807 0.012215 0.012215 -0.011028 -P 0.00384 11.70652 8.78284 -0.001843 -0.000767 0.002687 -P 0.0 8.78064 11.7084 -0.0 -0.0 0.002014 -P 11.70652 0.00384 8.78284 -0.000767 -0.001843 0.002687 -P 8.78064 0.0 11.7084 -0.0 -0.0 0.002014 -P 11.71195 8.78301 17.55967 0.000187 0.002015 -0.001865 -P 8.78301 11.71195 17.55967 0.002015 0.000187 -0.001865 -P 0.0 8.78064 5.85833 -0.0 -0.0 0.002531 -P 17.55743 5.85476 8.78284 0.001843 0.000767 0.002687 -P 8.78064 0.0 5.85833 -0.0 -0.0 0.002531 -P 5.85476 17.55743 8.78284 0.000767 0.001843 0.002687 -P 8.77827 5.84933 17.55967 -0.002015 -0.000187 -0.001865 -P 5.84933 8.77827 17.55967 -0.000187 -0.002015 -0.001865 -P 14.64561 14.64561 14.63362 -0.00094 -0.00094 -0.003849 -P 14.6446 14.6446 2.93162 0.000485 0.000485 -0.000806 -P 14.62757 2.93371 14.63077 -0.001501 0.001501 -0.002556 -P 2.93371 14.62757 14.63077 0.001501 -0.001501 -0.002556 -P 14.63043 2.93085 2.93292 0.003328 -0.003328 -0.002919 -P 2.93085 14.63043 2.93292 -0.003328 0.003328 -0.002919 -P 2.91566 2.91566 14.63362 0.00094 0.00094 -0.003849 -P 2.91667 2.91667 2.93162 -0.000485 -0.000485 -0.000806 -P 0.01288 14.63668 11.7038 -0.001567 -0.002639 -0.006781 -P 0.01759 11.71151 14.63065 -0.001009 -0.004544 -0.000534 -P 14.63668 0.01288 11.7038 -0.002639 -0.001567 -0.006781 -P 14.65905 11.72084 17.55854 -0.002658 -0.000608 -0.001666 -P 11.71151 0.01759 14.63065 -0.004544 -0.001009 -0.000534 -P 11.72084 14.65905 17.55854 -0.000608 -0.002658 -0.001666 -P 0.00815 14.63472 5.8581 -0.004662 0.004172 -0.003231 -P 14.63472 0.00815 5.8581 0.004172 -0.004662 -0.003231 -P 17.54368 5.84976 14.63065 0.001009 0.004544 -0.000534 -P 14.63258 5.85326 0.0039 0.002523 -0.000109 -0.001043 -P 0.01191 11.71238 2.93655 -0.001364 0.003116 -0.000901 -P 5.84976 17.54368 14.63065 0.004544 0.001009 -0.000534 -P 5.85326 14.63258 0.0039 -0.000109 0.002523 -0.001043 -P 11.71238 0.01191 2.93655 0.003116 -0.001364 -0.000901 -P 17.5484 2.92459 11.7038 0.001567 0.002639 -0.006781 -P 11.70802 2.92869 0.0039 0.000109 -0.002523 -0.001043 -P 17.54937 5.8489 2.93655 0.001364 -0.003116 -0.000901 -P 2.92459 17.5484 11.7038 0.002639 0.001567 -0.006781 -P 17.55312 2.92655 5.8581 0.004662 -0.004172 -0.003231 -P 2.92869 11.70802 0.0039 -0.002523 0.000109 -0.001043 -P 5.8489 17.54937 2.93655 -0.003116 0.001364 -0.000901 -P 2.92655 17.55312 5.8581 -0.004172 0.004662 -0.003231 -P 5.84043 2.90223 17.55854 0.000608 0.002658 -0.001666 -P 2.90223 5.84043 17.55854 0.002658 0.000608 -0.001666 -P 0.0 0.0 8.77015 -0.0 -0.0 -0.016916 -P 0.0 8.78064 0.00988 -0.0 -0.0 -0.003479 -P 8.78064 0.0 0.00988 -0.0 -0.0 -0.003479 -P 0.0 0.0 14.63367 -0.0 -0.0 -0.004459 -P 0.00689 14.6361 0.00196 0.00015 0.000489 -0.003452 -P 14.6361 0.00689 0.00196 0.000489 0.00015 -0.003452 -P 0.0 0.0 2.92934 -0.0 -0.0 -0.002179 -P 17.55438 2.92518 0.00196 -0.00015 -0.000489 -0.003452 -P 2.92518 17.55438 0.00196 -0.000489 -0.00015 -0.003452 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99046135 stress="-7.63895 1.71279 0.0 1.71279 -7.63895 0.0 0.0 0.0 -6.51377" pbc="T T T" -In 8.78064 8.78064 8.91229 0.0 -0.0 -0.125373 -In 10.34613 10.34613 10.32485 0.103546 0.103546 0.184566 -In 10.21841 7.34286 7.05824 0.086649 -0.086649 -0.028193 -In 7.34286 10.21841 7.05824 -0.086649 0.086649 -0.028193 -In 7.21515 7.21515 10.32485 -0.103546 -0.103546 0.184566 -In 13.17801 10.27515 7.34013 0.006266 -0.023971 -0.019229 -In 13.1361 7.35725 10.25093 -0.006291 -0.022352 -0.022933 -In 10.27515 13.17801 7.34013 -0.023971 0.006266 -0.019229 -In 10.2365 7.32478 13.16732 -0.003713 0.003713 0.00676 -In 7.35725 13.1361 10.25093 -0.022352 -0.006291 -0.022933 -In 7.32478 10.2365 13.16732 0.003713 -0.003713 0.00676 -In 10.27187 10.27187 4.3282 -0.004605 -0.004605 0.005827 -In 10.20402 4.42518 10.25093 0.022352 0.006291 -0.022933 -In 4.42518 10.20402 10.25093 0.006291 0.022352 -0.022933 -In 7.28941 7.28941 4.3282 0.004605 0.004605 0.005827 -In 7.28612 4.38326 7.34013 0.023971 -0.006266 -0.019229 -In 4.38326 7.28612 7.34013 -0.006266 0.023971 -0.019229 -In 13.2254 13.2254 10.26214 0.006274 0.006274 0.018261 -In 13.21267 10.26066 13.22192 0.005761 0.004114 0.008706 -In 10.26066 13.21267 13.22192 0.004114 0.005761 0.008706 -In 13.20464 7.31911 4.35139 -0.001259 0.007657 0.003184 -In 13.11335 4.44793 7.33265 -0.00922 0.00922 0.031043 -In 7.31911 13.20464 4.35139 0.007657 -0.001259 0.003184 -In 4.44793 13.11335 7.33265 0.00922 -0.00922 0.031043 -In 7.30061 4.3486 13.22192 -0.004114 -0.005761 0.008706 -In 4.3486 7.30061 13.22192 -0.005761 -0.004114 0.008706 -In 10.24216 4.35664 4.35139 -0.007657 0.001259 0.003184 -In 4.35664 10.24216 4.35139 0.001259 -0.007657 0.003184 -In 4.33588 4.33588 10.26214 -0.006274 -0.006274 0.018261 -In 16.09782 10.25142 10.25283 0.002308 -0.001966 -0.004417 -In 10.25142 16.09782 10.25283 -0.001966 0.002308 -0.004417 -In 10.2491 10.2491 16.09648 3.0e-5 3.0e-5 0.004114 -In 16.09401 7.32541 7.32608 -0.002814 -0.003291 -0.004649 -In 13.18071 13.18071 4.3907 -0.000839 -0.000839 -0.003506 -In 13.16178 4.39949 13.16759 0.002537 -0.002537 -0.00359 -In 7.32541 16.09401 7.32608 -0.003291 -0.002814 -0.004649 -In 7.31218 7.31218 16.09648 -3.0e-5 -3.0e-5 0.004114 -In 4.39949 13.16178 13.16759 -0.002537 0.002537 -0.00359 -In 10.24428 7.31699 1.45388 0.00033 -0.00033 0.004191 -In 7.31699 10.24428 1.45388 -0.00033 0.00033 0.004191 -In 10.23587 1.46726 7.32608 0.003291 0.002814 -0.004649 -In 7.30985 1.46346 10.25283 0.001966 -0.002308 -0.004417 -In 1.46726 10.23587 7.32608 0.002814 0.003291 -0.004649 -In 1.46346 7.30985 10.25283 -0.002308 0.001966 -0.004417 -In 4.38057 4.38057 4.3907 0.000839 0.000839 -0.003506 -In 16.10531 13.17531 7.32123 0.004763 -0.002124 -0.002141 -In 13.17531 16.10531 7.32123 -0.002124 0.004763 -0.002141 -In 16.08669 7.31912 13.16356 -0.000184 -0.002965 -0.000978 -In 13.17254 7.31605 16.09802 0.000434 0.00174 0.0017 -In 7.31912 16.08669 13.16356 -0.002965 -0.000184 -0.000978 -In 7.31605 13.17254 16.09802 0.00174 0.000434 0.0017 -In 16.10554 10.25067 4.39503 -0.000726 -0.004327 -0.003979 -In 16.0854 4.39843 10.24536 -0.00578 -0.004477 -0.004412 -In 10.25067 16.10554 4.39503 -0.004327 -0.000726 -0.003979 -In 10.24522 4.38873 16.09802 -0.00174 -0.000434 0.0017 -In 4.39843 16.0854 10.24536 -0.004477 -0.00578 -0.004412 -In 4.38873 10.24522 16.09802 -0.000434 -0.00174 0.0017 -In 13.18848 10.25193 1.44113 0.002272 -0.001107 0.003083 -In 10.25193 13.18848 1.44113 -0.001107 0.002272 0.003083 -In 13.16284 1.47588 10.24536 0.004477 0.00578 -0.004412 -In 10.24215 1.47459 13.16356 0.002965 0.000184 -0.000978 -In 1.47588 13.16284 10.24536 0.00578 0.004477 -0.004412 -In 1.47459 10.24215 13.16356 0.000184 0.002965 -0.000978 -In 7.30935 4.37279 1.44113 0.001107 -0.002272 0.003083 -In 7.3106 1.45573 4.39503 0.004327 0.000726 -0.003979 -In 4.37279 7.30935 1.44113 -0.002272 0.001107 0.003083 -In 4.38596 1.45597 7.32123 0.002124 -0.004763 -0.002141 -In 1.45573 7.3106 4.39503 0.000726 0.004327 -0.003979 -In 1.45597 4.38596 7.32123 -0.004763 0.002124 -0.002141 -In 16.11516 13.18012 13.17664 0.000258 0.004267 0.003385 -In 13.18012 16.11516 13.17664 0.004267 0.000258 0.003385 -In 13.18901 13.18901 16.10918 0.001714 0.001714 0.001646 -In 16.08578 4.38965 4.4036 -0.002557 0.005164 0.002551 -In 4.38965 16.08578 4.4036 0.005164 -0.002557 0.002551 -In 4.37227 4.37227 16.10918 -0.001714 -0.001714 0.001646 -In 13.1714 4.38988 1.46332 -0.002412 0.002412 0.004861 -In 13.17162 1.47549 4.4036 -0.005164 0.002557 0.002551 -In 4.38988 13.1714 1.46332 0.002412 -0.002412 0.004861 -In 1.47549 13.17162 4.4036 0.002557 -0.005164 0.002551 -In 4.38115 1.44611 13.17664 -0.004267 -0.000258 0.003385 -In 1.44611 4.38115 13.17664 -0.000258 -0.004267 0.003385 -In 16.11592 16.11592 10.25032 0.0015 0.0015 0.007345 -In 16.12343 10.25245 16.10445 -0.000977 0.000674 0.00075 -In 10.25245 16.12343 16.10445 0.000674 -0.000977 0.00075 -In 16.10284 7.3131 1.46035 9.2e-5 0.002997 0.001267 -In 16.08152 1.47975 7.32443 -0.002628 0.002628 0.009815 -In 7.3131 16.10284 1.46035 0.002997 9.2e-5 0.001267 -In 1.47975 16.08152 7.32443 0.002628 -0.002628 0.009815 -In 7.30882 1.43784 16.10445 -0.000674 0.000977 0.00075 -In 1.43784 7.30882 16.10445 0.000977 -0.000674 0.00075 -In 10.24817 1.45844 1.46035 -0.002997 -9.2e-5 0.001267 -In 1.45844 10.24817 1.46035 -9.2e-5 -0.002997 0.001267 -In 1.44536 1.44536 10.25032 -0.0015 -0.0015 0.007345 -In 16.10395 16.10395 4.39968 -0.000272 -0.000272 0.002098 -In 16.08963 4.38873 16.09961 0.001487 -0.00086 0.001146 -In 16.11054 13.17849 1.47436 0.000205 -0.001031 -0.000338 -In 4.38873 16.08963 16.09961 -0.00086 0.001487 0.001146 -In 13.17849 16.11054 1.47436 -0.001031 0.000205 -0.000338 -In 16.09372 1.46755 13.17564 0.001284 -0.001284 0.001678 -In 13.17254 1.47164 16.09961 0.00086 -0.001487 0.001146 -In 1.46755 16.09372 13.17564 -0.001284 0.001284 0.001678 -In 1.47164 13.17254 16.09961 -0.001487 0.00086 0.001146 -In 4.38279 1.45073 1.47436 0.001031 -0.000205 -0.000338 -In 1.45073 4.38279 1.47436 -0.000205 0.001031 -0.000338 -In 1.45732 1.45732 4.39968 0.000272 0.000272 0.002098 -In 16.10277 16.10277 16.1037 0.000185 0.000185 0.001953 -In 16.09563 1.46564 1.4696 -0.000874 0.000874 0.002592 -In 1.46564 16.09563 1.4696 0.000874 -0.000874 0.002592 -In 1.45851 1.45851 16.1037 -0.000185 -0.000185 0.001953 -P 11.77512 11.77512 8.81301 0.00923 0.00923 -0.043354 -P 11.74858 8.81723 11.77756 0.019387 -0.021467 0.016484 -P 8.81723 11.74858 11.77756 -0.021467 0.019387 0.016484 -P 11.76831 8.8361 5.78157 0.017915 -0.004271 -0.020299 -P 11.59693 5.96434 8.76355 0.044162 -0.044162 -0.025346 -P 8.8361 11.76831 5.78157 -0.004271 0.017915 -0.020299 -P 8.74404 5.81269 11.77756 0.021467 -0.019387 0.016484 -P 5.96434 11.59693 8.76355 -0.044162 0.044162 -0.025346 -P 5.81269 8.74404 11.77756 -0.019387 0.021467 0.016484 -P 8.72517 5.79297 5.78157 0.004271 -0.017915 -0.020299 -P 5.79297 8.72517 5.78157 -0.017915 0.004271 -0.020299 -P 5.78616 5.78616 8.81301 -0.00923 -0.00923 -0.043354 -P 14.63127 8.79004 8.7872 -0.002225 0.002652 0.00478 -P 8.79004 14.63127 8.7872 0.002652 -0.002225 0.00478 -P 8.78064 8.78064 14.64473 0.0 -0.0 -0.00336 -P 8.78064 8.78064 2.91803 0.0 -0.0 -0.000848 -P 8.77123 2.93 8.7872 -0.002652 0.002225 0.00478 -P 2.93 8.77123 8.7872 0.002225 -0.002652 0.00478 -P 14.64846 11.72025 11.72338 -0.002334 -0.004365 -0.00183 -P 11.72025 14.64846 11.72338 -0.004365 -0.002334 -0.00183 -P 11.72464 11.72464 14.65893 -0.002008 -0.002008 -0.002366 -P 14.64229 11.71623 5.85366 -0.00247 0.004679 0.003434 -P 11.71623 14.64229 5.85366 0.004679 -0.00247 0.003434 -P 14.61132 5.8668 11.69235 -0.001596 0.005857 0.003188 -P 11.70263 5.85865 14.636 -0.000128 0.000128 -0.00491 -P 5.8668 14.61132 11.69235 0.005857 -0.001596 0.003188 -P 5.85865 11.70263 14.636 0.000128 -0.000128 -0.00491 -P 14.62174 5.8657 5.86412 -0.000877 -0.004526 -0.001154 -P 11.73636 11.73636 2.88754 -0.001213 -0.001213 0.001691 -P 11.69448 2.94996 11.69235 -0.005857 0.001596 0.003188 -P 5.8657 14.62174 5.86412 -0.004526 -0.000877 -0.001154 -P 5.83663 5.83663 14.65893 0.002008 0.002008 -0.002366 -P 2.94996 11.69448 11.69235 0.001596 -0.005857 0.003188 -P 11.7058 5.85548 2.92417 0.000446 -0.000446 -9.0e-6 -P 11.69558 2.93953 5.86412 0.004526 0.000877 -0.001154 -P 5.85548 11.7058 2.92417 -0.000446 0.000446 -9.0e-6 -P 2.93953 11.69558 5.86412 0.000877 0.004526 -0.001154 -P 5.84103 2.91282 11.72338 0.004365 0.002334 -0.00183 -P 2.91282 5.84103 11.72338 0.002334 0.004365 -0.00183 -P 5.82491 5.82491 2.88754 0.001213 0.001213 0.001691 -P 5.84505 2.91898 5.85366 -0.004679 0.00247 0.003434 -P 2.91898 5.84505 5.85366 0.00247 -0.004679 0.003434 -P 14.66807 14.66807 8.77754 -0.007509 -0.007509 -0.004 -P 14.66299 8.77933 14.66458 -0.001861 -0.000488 -0.003486 -P 8.77933 14.66299 14.66458 -0.000488 -0.001861 -0.003486 -P 14.65639 8.79697 2.90733 0.00224 -0.002208 -0.003399 -P 14.60122 2.96005 8.77588 0.007823 -0.007823 -0.007268 -P 8.79697 14.65639 2.90733 -0.002208 0.00224 -0.003399 -P 8.78195 2.89828 14.66458 0.000488 0.001861 -0.003486 -P 2.96005 14.60122 8.77588 -0.007823 0.007823 -0.007268 -P 2.89828 8.78195 14.66458 0.001861 0.000488 -0.003486 -P 8.7643 2.90488 2.90733 0.002208 -0.00224 -0.003399 -P 2.90488 8.7643 2.90733 -0.00224 0.002208 -0.003399 -P 2.89321 2.89321 8.77754 0.007509 0.007509 -0.004 -P 0.00375 11.70648 8.78297 0.00022 -0.000494 0.002998 -P -0.0 8.78064 11.70849 0.0 -0.0 0.001419 -P 11.70648 0.00375 8.78297 -0.000494 0.00022 0.002998 -P 8.78064 -0.0 11.70849 0.0 -0.0 0.001419 -P 11.71196 8.7831 17.55958 -0.000696 0.000838 -0.000428 -P 8.7831 11.71196 17.55958 0.000838 -0.000696 -0.000428 -P -0.0 8.78064 5.85845 0.0 -0.0 0.002285 -P 17.55752 5.8548 8.78297 -0.00022 0.000494 0.002998 -P 8.78064 -0.0 5.85845 0.0 -0.0 0.002285 -P 5.8548 17.55752 8.78297 0.000494 -0.00022 0.002998 -P 8.77817 5.84932 17.55958 -0.000838 0.000696 -0.000428 -P 5.84932 8.77817 17.55958 0.000696 -0.000838 -0.000428 -P 14.64557 14.64557 14.63343 -0.001068 -0.001068 -0.001374 -P 14.64462 14.64462 2.93158 -8.4e-5 -8.4e-5 -0.001039 -P 14.62749 2.93378 14.63065 -0.00038 0.00038 -0.00143 -P 2.93378 14.62749 14.63065 0.00038 -0.00038 -0.00143 -P 14.63059 2.93068 2.93278 0.000849 -0.000849 -0.000704 -P 2.93068 14.63059 2.93278 -0.000849 0.000849 -0.000704 -P 2.91571 2.91571 14.63343 0.001068 0.001068 -0.001374 -P 2.91665 2.91665 2.93158 8.4e-5 8.4e-5 -0.001039 -P 0.0128 14.63656 11.70348 -0.000147 -0.003619 -0.000725 -P 0.01754 11.71129 14.63062 -0.001738 -0.001157 -0.001933 -P 14.63656 0.0128 11.70348 -0.003619 -0.000147 -0.000725 -P 14.65892 11.72081 17.55846 -0.002763 0.000205 -0.002122 -P 11.71129 0.01754 14.63062 -0.001157 -0.001738 -0.001933 -P 11.72081 14.65892 17.55846 0.000205 -0.002763 -0.002122 -P 0.00793 14.63492 5.85794 -0.000515 0.001788 -0.001016 -P 14.63492 0.00793 5.85794 0.001788 -0.000515 -0.001016 -P 17.54373 5.84998 14.63062 0.001738 0.001157 -0.001933 -P 14.6327 5.85325 0.00385 3.7e-5 -0.000839 -0.001023 -P 0.01184 11.71253 2.93651 -0.001669 0.001674 -0.000818 -P 5.84998 17.54373 14.63062 0.001157 0.001738 -0.001933 -P 5.85325 14.6327 0.00385 -0.000839 3.7e-5 -0.001023 -P 11.71253 0.01184 2.93651 0.001674 -0.001669 -0.000818 -P 17.54847 2.92472 11.70348 0.000147 0.003619 -0.000725 -P 11.70802 2.92857 0.00385 0.000839 -3.7e-5 -0.001023 -P 17.54944 5.84875 2.93651 0.001669 -0.001674 -0.000818 -P 2.92472 17.54847 11.70348 0.003619 0.000147 -0.000725 -P 17.55335 2.92635 5.85794 0.000515 -0.001788 -0.001016 -P 2.92857 11.70802 0.00385 -3.7e-5 0.000839 -0.001023 -P 5.84875 17.54944 2.93651 -0.001674 0.001669 -0.000818 -P 2.92635 17.55335 5.85794 -0.001788 0.000515 -0.001016 -P 5.84046 2.90235 17.55846 -0.000205 0.002763 -0.002122 -P 2.90235 5.84046 17.55846 0.002763 -0.000205 -0.002122 -P -0.0 -0.0 8.76934 0.0 -0.0 -0.005521 -P -0.0 8.78064 0.00972 0.0 -0.0 -0.00359 -P 8.78064 -0.0 0.00972 0.0 -0.0 -0.00359 -P -0.0 -0.0 14.63345 0.0 -0.0 -0.001075 -P 0.0069 14.63612 0.0018 -0.000282 0.000822 -0.001753 -P 14.63612 0.0069 0.0018 0.000822 -0.000282 -0.001753 -P -0.0 -0.0 2.92924 0.0 -0.0 -0.00113 -P 17.55437 2.92515 0.0018 0.000282 -0.000822 -0.001753 -P 2.92515 17.55437 0.0018 -0.000822 0.000282 -0.001753 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.98835689 stress="-7.65415 1.50363 0.0 1.50363 -7.65415 0.0 0.0 0.0 -6.51133" pbc="T T T" -In 8.78064 8.78064 8.89748 -0.0 -0.0 0.073664 -In 10.3568 10.3568 10.33611 -0.036145 -0.036145 0.074722 -In 10.22071 7.34057 7.05725 0.087532 -0.087532 -0.019235 -In 7.34057 10.22071 7.05725 -0.087532 0.087532 -0.019235 -In 7.20447 7.20447 10.33611 0.036145 0.036145 0.074722 -In 13.17803 10.2747 7.33962 0.00998 -0.029379 -0.0209 -In 13.13589 7.35649 10.25058 -0.005651 -0.020354 -0.02971 -In 10.2747 13.17803 7.33962 -0.029379 0.00998 -0.0209 -In 10.23665 7.32462 13.16736 -0.009078 0.009078 0.010277 -In 7.35649 13.13589 10.25058 -0.020354 -0.005651 -0.02971 -In 7.32462 10.23665 13.16736 0.009078 -0.009078 0.010277 -In 10.27169 10.27169 4.32832 -0.003475 -0.003475 0.007126 -In 10.20479 4.42538 10.25058 0.020354 0.005651 -0.02971 -In 4.42538 10.20479 10.25058 0.005651 0.020354 -0.02971 -In 7.28959 7.28959 4.32832 0.003475 0.003475 0.007126 -In 7.28657 4.38325 7.33962 0.029379 -0.00998 -0.0209 -In 4.38325 7.28657 7.33962 -0.00998 0.029379 -0.0209 -In 13.22574 13.22574 10.26323 0.00377 0.00377 0.007623 -In 13.21282 10.2611 13.22214 0.006368 -0.001571 0.009765 -In 10.2611 13.21282 13.22214 -0.001571 0.006368 0.009765 -In 13.20444 7.31926 4.35156 0.001929 0.009609 0.001919 -In 13.11281 4.44847 7.3337 -0.003649 0.003649 0.028731 -In 7.31926 13.20444 4.35156 0.009609 0.001929 0.001919 -In 4.44847 13.11281 7.3337 0.003649 -0.003649 0.028731 -In 7.30018 4.34845 13.22214 0.001571 -0.006368 0.009765 -In 4.34845 7.30018 13.22214 -0.006368 0.001571 0.009765 -In 10.24202 4.35684 4.35156 -0.009609 -0.001929 0.001919 -In 4.35684 10.24202 4.35156 -0.001929 -0.009609 0.001919 -In 4.33554 4.33554 10.26323 -0.00377 -0.00377 0.007623 -In 16.09781 10.25137 10.25266 0.003967 -0.00212 -0.003682 -In 10.25137 16.09781 10.25266 -0.00212 0.003967 -0.003682 -In 10.24914 10.24914 16.0966 -0.000685 -0.000685 0.004316 -In 16.09395 7.32529 7.32594 -0.003324 -0.002893 -0.004666 -In 13.18062 13.18062 4.39063 0.000539 0.000539 -0.004326 -In 13.16187 4.39941 13.16748 0.002358 -0.002358 -0.00355 -In 7.32529 16.09395 7.32594 -0.002893 -0.003324 -0.004666 -In 7.31214 7.31214 16.0966 0.000685 0.000685 0.004316 -In 4.39941 13.16187 13.16748 -0.002358 0.002358 -0.00355 -In 10.24426 7.31701 1.45407 0.000828 -0.000828 0.003026 -In 7.31701 10.24426 1.45407 -0.000828 0.000828 0.003026 -In 10.23599 1.46732 7.32594 0.002893 0.003324 -0.004666 -In 7.3099 1.46347 10.25266 0.00212 -0.003967 -0.003682 -In 1.46732 10.23599 7.32594 0.003324 0.002893 -0.004666 -In 1.46347 7.3099 10.25266 -0.003967 0.00212 -0.003682 -In 4.38066 4.38066 4.39063 -0.000539 -0.000539 -0.004326 -In 16.10536 13.17516 7.32117 0.00661 -0.000362 -0.002532 -In 13.17516 16.10536 7.32117 -0.000362 0.00661 -0.002532 -In 16.08665 7.31892 13.16347 0.000532 -0.00079 0.000156 -In 13.1725 7.31607 16.09804 0.001337 0.002375 0.002476 -In 7.31892 16.08665 13.16347 -0.00079 0.000532 0.000156 -In 7.31607 13.1725 16.09804 0.002375 0.001337 0.002476 -In 16.10552 10.25053 4.3949 -0.00064 -0.004098 -0.00376 -In 16.08532 4.39827 10.24531 -0.007623 -0.003917 -0.006243 -In 10.25053 16.10552 4.3949 -0.004098 -0.00064 -0.00376 -In 10.24521 4.38877 16.09804 -0.002375 -0.001337 0.002476 -In 4.39827 16.08532 10.24531 -0.003917 -0.007623 -0.006243 -In 4.38877 10.24521 16.09804 -0.001337 -0.002375 0.002476 -In 13.18851 10.25189 1.44118 0.003034 -0.001058 0.003863 -In 10.25189 13.18851 1.44118 -0.001058 0.003034 0.003863 -In 13.16301 1.47596 10.24531 0.003917 0.007623 -0.006243 -In 10.24235 1.47463 13.16347 0.00079 -0.000532 0.000156 -In 1.47596 13.16301 10.24531 0.007623 0.003917 -0.006243 -In 1.47463 10.24235 13.16347 -0.000532 0.00079 0.000156 -In 7.30938 4.37276 1.44118 0.001058 -0.003034 0.003863 -In 7.31074 1.45575 4.3949 0.004098 0.00064 -0.00376 -In 4.37276 7.30938 1.44118 -0.003034 0.001058 0.003863 -In 4.38611 1.45591 7.32117 0.000362 -0.00661 -0.002532 -In 1.45575 7.31074 4.3949 0.00064 0.004098 -0.00376 -In 1.45591 4.38611 7.32117 -0.00661 0.000362 -0.002532 -In 16.11509 13.18028 13.17673 0.002104 0.003676 0.003436 -In 13.18028 16.11509 13.17673 0.003676 0.002104 0.003436 -In 13.18903 13.18903 16.10917 0.002507 0.002507 0.002711 -In 16.08564 4.38992 4.40366 -0.001248 0.00274 0.002821 -In 4.38992 16.08564 4.40366 0.00274 -0.001248 0.002821 -In 4.37225 4.37225 16.10917 -0.002507 -0.002507 0.002711 -In 13.17124 4.39003 1.46355 -0.000607 0.000607 0.003063 -In 13.17135 1.47563 4.40366 -0.00274 0.001248 0.002821 -In 4.39003 13.17124 1.46355 0.000607 -0.000607 0.003063 -In 1.47563 13.17135 4.40366 0.001248 -0.00274 0.002821 -In 4.38099 1.44619 13.17673 -0.003676 -0.002104 0.003436 -In 1.44619 4.38099 13.17673 -0.002104 -0.003676 0.003436 -In 16.11599 16.11599 10.25091 0.001091 0.001091 -0.000347 -In 16.12345 10.2526 16.10449 -0.001734 -0.00174 0.00071 -In 10.2526 16.12345 16.10449 -0.00174 -0.001734 0.00071 -In 16.10278 7.31312 1.4604 0.001219 0.004561 0.000995 -In 16.08141 1.47987 7.32488 -0.001945 0.001945 0.006671 -In 7.31312 16.10278 1.4604 0.004561 0.001219 0.000995 -In 1.47987 16.08141 7.32488 0.001945 -0.001945 0.006671 -In 7.30867 1.43783 16.10449 0.00174 0.001734 0.00071 -In 1.43783 7.30867 16.10449 0.001734 0.00174 0.00071 -In 10.24815 1.45849 1.4604 -0.004561 -0.001219 0.000995 -In 1.45849 10.24815 1.4604 -0.001219 -0.004561 0.000995 -In 1.44528 1.44528 10.25091 -0.001091 -0.001091 -0.000347 -In 16.10394 16.10394 4.39981 -0.000158 -0.000158 0.000802 -In 16.08969 4.38869 16.0997 0.001082 -0.000609 0.000143 -In 16.11058 13.17843 1.47436 -0.000417 -0.00043 -0.000368 -In 4.38869 16.08969 16.0997 -0.000609 0.001082 0.000143 -In 13.17843 16.11058 1.47436 -0.00043 -0.000417 -0.000368 -In 16.09381 1.46747 13.17576 0.000302 -0.000302 0.000158 -In 13.17258 1.47158 16.0997 0.000609 -0.001082 0.000143 -In 1.46747 16.09381 13.17576 -0.000302 0.000302 0.000158 -In 1.47158 13.17258 16.0997 -0.001082 0.000609 0.000143 -In 4.38285 1.4507 1.47436 0.00043 0.000417 -0.000368 -In 1.4507 4.38285 1.47436 0.000417 0.00043 -0.000368 -In 1.45734 1.45734 4.39981 0.000158 0.000158 0.000802 -In 16.10276 16.10276 16.10378 0.000452 0.000452 0.001363 -In 16.09557 1.4657 1.46972 -0.000162 0.000162 0.001742 -In 1.4657 16.09557 1.46972 0.000162 -0.000162 0.001742 -In 1.45851 1.45851 16.10378 -0.000452 -0.000452 0.001363 -P 11.77403 11.77403 8.81238 0.033537 0.033537 -0.056166 -P 11.74791 8.81737 11.77696 0.043087 -0.03735 0.036943 -P 8.81737 11.74791 11.77696 -0.03735 0.043087 0.036943 -P 11.76862 8.83603 5.7813 0.022157 -0.005271 -0.026712 -P 11.59783 5.96344 8.76266 0.052593 -0.052593 -0.02194 -P 8.83603 11.76862 5.7813 -0.005271 0.022157 -0.026712 -P 8.74391 5.81337 11.77696 0.03735 -0.043087 0.036943 -P 5.96344 11.59783 8.76266 -0.052593 0.052593 -0.02194 -P 5.81337 8.74391 11.77696 -0.043087 0.03735 0.036943 -P 8.72525 5.79265 5.7813 0.005271 -0.022157 -0.026712 -P 5.79265 8.72525 5.7813 -0.022157 0.005271 -0.026712 -P 5.78724 5.78724 8.81238 -0.033537 -0.033537 -0.056166 -P 14.63133 8.79026 8.78735 -0.004659 -0.000143 0.0046 -P 8.79026 14.63133 8.78735 -0.000143 -0.004659 0.0046 -P 8.78064 8.78064 14.64468 -0.0 -0.0 -0.004309 -P 8.78064 8.78064 2.918 -0.0 -0.0 -0.000866 -P 8.77101 2.92995 8.78735 0.000143 0.004659 0.0046 -P 2.92995 8.77101 8.78735 0.004659 0.000143 0.0046 -P 14.64828 11.72021 11.72325 -0.000169 -0.006279 -0.000376 -P 11.72021 14.64828 11.72325 -0.006279 -0.000169 -0.000376 -P 11.7246 11.7246 14.65885 -0.002325 -0.002325 -0.002315 -P 14.64231 11.71645 5.85376 -0.004239 0.002875 0.003454 -P 11.71645 14.64231 5.85376 0.002875 -0.004239 0.003454 -P 14.6113 5.86709 11.69248 -0.002125 0.003514 0.002652 -P 11.70259 5.85869 14.63599 0.000487 -0.000487 -0.007749 -P 5.86709 14.6113 11.69248 0.003514 -0.002125 0.002652 -P 5.85869 11.70259 14.63599 -0.000487 0.000487 -0.007749 -P 14.62192 5.86564 5.86396 -0.004824 -0.006042 0.001231 -P 11.73642 11.73642 2.8876 -0.003175 -0.003175 0.001335 -P 11.69419 2.94997 11.69248 -0.003514 0.002125 0.002652 -P 5.86564 14.62192 5.86396 -0.006042 -0.004824 0.001231 -P 5.83668 5.83668 14.65885 0.002325 0.002325 -0.002315 -P 2.94997 11.69419 11.69248 0.002125 -0.003514 0.002652 -P 11.70587 5.8554 2.92408 -0.000833 0.000833 0.001798 -P 11.69563 2.93936 5.86396 0.006042 0.004824 0.001231 -P 5.8554 11.70587 2.92408 0.000833 -0.000833 0.001798 -P 2.93936 11.69563 5.86396 0.004824 0.006042 0.001231 -P 5.84106 2.913 11.72325 0.006279 0.000169 -0.000376 -P 2.913 5.84106 11.72325 0.000169 0.006279 -0.000376 -P 5.82485 5.82485 2.8876 0.003175 0.003175 0.001335 -P 5.84482 2.91897 5.85376 -0.002875 0.004239 0.003454 -P 2.91897 5.84482 5.85376 0.004239 -0.002875 0.003454 -P 14.66774 14.66774 8.77724 -0.005547 -0.005547 -0.000248 -P 14.66283 8.77928 14.66443 8.7e-5 0.000173 -0.002778 -P 8.77928 14.66283 14.66443 0.000173 8.7e-5 -0.002778 -P 14.65647 8.79697 2.9073 0.002119 -0.003482 -0.005007 -P 14.60147 2.95981 8.77559 0.007695 -0.007695 -0.005693 -P 8.79697 14.65647 2.9073 -0.003482 0.002119 -0.005007 -P 8.782 2.89844 14.66443 -0.000173 -8.7e-5 -0.002778 -P 2.95981 14.60147 8.77559 -0.007695 0.007695 -0.005693 -P 2.89844 8.782 14.66443 -8.7e-5 -0.000173 -0.002778 -P 8.7643 2.90481 2.9073 0.003482 -0.002119 -0.005007 -P 2.90481 8.7643 2.9073 -0.002119 0.003482 -0.005007 -P 2.89354 2.89354 8.77724 0.005547 0.005547 -0.000248 -P 0.0037 11.70646 8.78304 0.001287 -0.000374 0.003336 -P -0.0 8.78064 11.70855 -0.0 -0.0 0.001193 -P 11.70646 0.0037 8.78304 -0.000374 0.001287 0.003336 -P 8.78064 -0.0 11.70855 -0.0 -0.0 0.001193 -P 11.71196 8.78316 17.55953 -0.001218 0.000186 0.000209 -P 8.78316 11.71196 17.55953 0.000186 -0.001218 0.000209 -P -0.0 8.78064 5.85852 -0.0 -0.0 0.002284 -P 17.55757 5.85482 8.78304 -0.001287 0.000374 0.003336 -P 8.78064 -0.0 5.85852 -0.0 -0.0 0.002284 -P 5.85482 17.55757 8.78304 0.000374 -0.001287 0.003336 -P 8.77812 5.84931 17.55953 -0.000186 0.001218 0.000209 -P 5.84931 8.77812 17.55953 0.001218 -0.000186 0.000209 -P 14.64554 14.64554 14.63333 -0.001233 -0.001233 -2.8e-5 -P 14.64464 14.64464 2.93156 -0.00043 -0.00043 -0.001195 -P 14.62745 2.93382 14.63058 0.000217 -0.000217 -0.000826 -P 2.93382 14.62745 14.63058 -0.000217 0.000217 -0.000826 -P 14.63068 2.93059 2.9327 -0.000474 0.000474 0.000453 -P 2.93059 14.63068 2.9327 0.000474 -0.000474 0.000453 -P 2.91573 2.91573 14.63333 0.001233 0.001233 -2.8e-5 -P 2.91664 2.91664 2.93156 0.00043 0.00043 -0.001195 -P 0.01276 14.63649 11.70329 0.000518 -0.004327 0.002721 -P 0.01752 11.71117 14.63061 -0.002241 0.000615 -0.00276 -P 14.63649 0.01276 11.70329 -0.004327 0.000518 0.002721 -P 14.65885 11.7208 17.55841 -0.002911 0.000634 -0.002514 -P 11.71117 0.01752 14.63061 0.000615 -0.002241 -0.00276 -P 11.7208 14.65885 17.55841 0.000634 -0.002911 -0.002514 -P 0.0078 14.63504 5.85786 0.001649 0.000528 0.000229 -P 14.63504 0.0078 5.85786 0.000528 0.001649 0.000229 -P 17.54376 5.85011 14.63061 0.002241 -0.000615 -0.00276 -P 14.63277 5.85325 0.00383 -0.001352 -0.001252 -0.00119 -P 0.0118 11.71261 2.93648 -0.001947 0.000949 -0.000813 -P 5.85011 17.54376 14.63061 -0.000615 0.002241 -0.00276 -P 5.85325 14.63277 0.00383 -0.001252 -0.001352 -0.00119 -P 11.71261 0.0118 2.93648 0.000949 -0.001947 -0.000813 -P 17.54851 2.92479 11.70329 -0.000518 0.004327 0.002721 -P 11.70802 2.9285 0.00383 0.001252 0.001352 -0.00119 -P 17.54947 5.84866 2.93648 0.001947 -0.000949 -0.000813 -P 2.92479 17.54851 11.70329 0.004327 -0.000518 0.002721 -P 17.55347 2.92624 5.85786 -0.001649 -0.000528 0.000229 -P 2.9285 11.70802 0.00383 0.001352 0.001252 -0.00119 -P 5.84866 17.54947 2.93648 -0.000949 0.001947 -0.000813 -P 2.92624 17.55347 5.85786 -0.000528 -0.001649 0.000229 -P 5.84048 2.90243 17.55841 -0.000634 0.002911 -0.002514 -P 2.90243 5.84048 17.55841 0.002911 -0.000634 -0.002514 -P -0.0 -0.0 8.76888 -0.0 -0.0 0.000586 -P -0.0 8.78064 0.00962 -0.0 -0.0 -0.004029 -P 8.78064 -0.0 0.00962 -0.0 -0.0 -0.004029 -P -0.0 -0.0 14.63333 -0.0 -0.0 0.000818 -P 0.0069 14.63613 0.0017 -0.000545 0.000997 -0.000853 -P 14.63613 0.0069 0.0017 0.000997 -0.000545 -0.000853 -P -0.0 -0.0 2.92918 -0.0 -0.0 -0.000577 -P 17.55437 2.92514 0.0017 0.000545 -0.000997 -0.000853 -P 2.92514 17.55437 0.0017 -0.000997 0.000545 -0.000853 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99209863 stress="-7.64582 1.44533 0.0 1.44533 -7.64582 0.0 0.0 0.0 -6.51925" pbc="T T T" -In 8.78064 8.78064 8.89907 -0.0 0.0 0.029413 -In 10.35656 10.35656 10.34192 -0.016882 -0.016882 0.039806 -In 10.22577 7.33551 7.05606 0.058245 -0.058245 -0.00032 -In 7.33551 10.22577 7.05606 -0.058245 0.058245 -0.00032 -In 7.20471 7.20471 10.34192 0.016882 0.016882 0.039806 -In 13.17856 10.27306 7.33842 0.008505 -0.018161 -0.014767 -In 13.13556 7.35527 10.24893 0.002259 -0.015791 -0.019271 -In 10.27306 13.17856 7.33842 -0.018161 0.008505 -0.014767 -In 10.23619 7.32509 13.16792 -0.002338 0.002338 0.012418 -In 7.35527 13.13556 10.24893 -0.015791 0.002259 -0.019271 -In 7.32509 10.23619 13.16792 0.002338 -0.002338 0.012418 -In 10.27147 10.27147 4.32872 -0.003616 -0.003616 0.002746 -In 10.206 4.42572 10.24893 0.015791 -0.002259 -0.019271 -In 4.42572 10.206 10.24893 -0.002259 0.015791 -0.019271 -In 7.2898 7.2898 4.32872 0.003616 0.003616 0.002746 -In 7.28822 4.38271 7.33842 0.018161 -0.008505 -0.014767 -In 4.38271 7.28822 7.33842 -0.008505 0.018161 -0.014767 -In 13.22599 13.22599 10.26382 -0.000248 -0.000248 0.002252 -In 13.21319 10.26108 13.22269 0.009499 0.002265 0.009848 -In 10.26108 13.21319 13.22269 0.002265 0.009499 0.009848 -In 13.20451 7.3198 4.35169 0.007814 -0.000391 -0.005998 -In 13.11252 4.44875 7.33541 0.012738 -0.012738 0.008203 -In 7.3198 13.20451 4.35169 -0.000391 0.007814 -0.005998 -In 4.44875 13.11252 7.33541 -0.012738 0.012738 0.008203 -In 7.30019 4.34808 13.22269 -0.002265 -0.009499 0.009848 -In 4.34808 7.30019 13.22269 -0.009499 -0.002265 0.009848 -In 10.24148 4.35677 4.35169 0.000391 -0.007814 -0.005998 -In 4.35677 10.24148 4.35169 -0.007814 0.000391 -0.005998 -In 4.33528 4.33528 10.26382 0.000248 0.000248 0.002252 -In 16.09802 10.25125 10.25244 0.002713 -0.00103 -0.000746 -In 10.25125 16.09802 10.25244 -0.00103 0.002713 -0.000746 -In 10.24911 10.24911 16.09685 -0.000261 -0.000261 0.002848 -In 16.09377 7.32512 7.32567 -0.003246 -0.002547 -0.002327 -In 13.18063 13.18063 4.39039 -0.000112 -0.000112 -0.002099 -In 13.16201 4.39927 13.16727 0.001397 -0.001397 -0.002072 -In 7.32512 16.09377 7.32567 -0.002547 -0.003246 -0.002327 -In 7.31217 7.31217 16.09685 0.000261 0.000261 0.002848 -In 4.39927 13.16201 13.16727 -0.001397 0.001397 -0.002072 -In 10.24431 7.31697 1.45426 0.001536 -0.001536 0.001592 -In 7.31697 10.24431 1.45426 -0.001536 0.001536 0.001592 -In 10.23616 1.46751 7.32567 0.002547 0.003246 -0.002327 -In 7.31002 1.46326 10.25244 0.00103 -0.002713 -0.000746 -In 1.46751 10.23616 7.32567 0.003246 0.002547 -0.002327 -In 1.46326 7.31002 10.25244 -0.002713 0.00103 -0.000746 -In 4.38065 4.38065 4.39039 0.000112 0.000112 -0.002099 -In 16.10572 13.17512 7.32103 0.003239 -0.000188 -0.000487 -In 13.17512 16.10572 7.32103 -0.000188 0.003239 -0.000487 -In 16.08667 7.31885 13.16346 0.00091 -0.000255 0.00017 -In 13.17257 7.3162 16.09818 -0.000523 -0.000818 -0.000203 -In 7.31885 16.08667 13.16346 -0.000255 0.00091 0.00017 -In 7.3162 13.17257 16.09818 -0.000818 -0.000523 -0.000203 -In 16.10548 10.25029 4.39468 -0.002113 -1.7e-5 -0.000808 -In 16.0849 4.39803 10.24497 -0.005313 -0.001389 -0.001068 -In 10.25029 16.10548 4.39468 -1.7e-5 -0.002113 -0.000808 -In 10.24508 4.38871 16.09818 0.000818 0.000523 -0.000203 -In 4.39803 16.0849 10.24497 -0.001389 -0.005313 -0.001068 -In 4.38871 10.24508 16.09818 0.000523 0.000818 -0.000203 -In 13.18868 10.25183 1.4414 0.001203 -0.000527 0.002065 -In 10.25183 13.18868 1.4414 -0.000527 0.001203 0.002065 -In 13.16324 1.47638 10.24497 0.001389 0.005313 -0.001068 -In 10.24243 1.47461 13.16346 0.000255 -0.00091 0.00017 -In 1.47638 13.16324 10.24497 0.005313 0.001389 -0.001068 -In 1.47461 10.24243 13.16346 -0.00091 0.000255 0.00017 -In 7.30944 4.37259 1.4414 0.000527 -0.001203 0.002065 -In 7.31098 1.45579 4.39468 1.7e-5 0.002113 -0.000808 -In 4.37259 7.30944 1.4414 -0.001203 0.000527 0.002065 -In 4.38616 1.45555 7.32103 0.000188 -0.003239 -0.000487 -In 1.45579 7.31098 4.39468 0.002113 1.7e-5 -0.000808 -In 1.45555 4.38616 7.32103 -0.003239 0.000188 -0.000487 -In 16.11519 13.18051 13.17693 -9.9e-5 0.000606 0.000651 -In 13.18051 16.11519 13.17693 0.000606 -9.9e-5 0.000651 -In 13.18916 13.18916 16.10932 0.00078 0.00078 0.000149 -In 16.08555 4.39011 4.40383 -0.000538 0.001086 0.001162 -In 4.39011 16.08555 4.40383 0.001086 -0.000538 0.001162 -In 4.37211 4.37211 16.10932 -0.00078 -0.00078 0.000149 -In 13.17118 4.39009 1.46375 -0.000603 0.000603 0.001575 -In 13.17116 1.47572 4.40383 -0.001086 0.000538 0.001162 -In 4.39009 13.17118 1.46375 0.000603 -0.000603 0.001575 -In 1.47572 13.17116 4.40383 0.000538 -0.001086 0.001162 -In 4.38077 1.44609 13.17693 -0.000606 9.9e-5 0.000651 -In 1.44609 4.38077 13.17693 9.9e-5 -0.000606 0.000651 -In 16.11606 16.11606 10.25099 -0.001725 -0.001725 -0.0019 -In 16.12336 10.25253 16.10453 -0.001418 -0.001429 -0.000867 -In 10.25253 16.12336 16.10453 -0.001429 -0.001418 -0.000867 -In 16.10284 7.31337 1.46047 0.001999 0.000346 -0.001736 -In 16.08128 1.47999 7.32531 0.001706 -0.001706 0.001196 -In 7.31337 16.10284 1.46047 0.000346 0.001999 -0.001736 -In 1.47999 16.08128 7.32531 -0.001706 0.001706 0.001196 -In 7.30874 1.43792 16.10453 0.001429 0.001418 -0.000867 -In 1.43792 7.30874 16.10453 0.001418 0.001429 -0.000867 -In 10.24791 1.45844 1.46047 -0.000346 -0.001999 -0.001736 -In 1.45844 10.24791 1.46047 -0.001999 -0.000346 -0.001736 -In 1.44521 1.44521 10.25099 0.001725 0.001725 -0.0019 -In 16.10393 16.10393 4.39987 -0.000174 -0.000174 0.00039 -In 16.08976 4.38865 16.09972 0.000397 6.3e-5 -0.000618 -In 16.11056 13.1784 1.47434 -0.000503 -0.000121 -0.001239 -In 4.38865 16.08976 16.09972 6.3e-5 0.000397 -0.000618 -In 13.1784 16.11056 1.47434 -0.000121 -0.000503 -0.001239 -In 16.09384 1.46744 13.17579 9.0e-6 -9.0e-6 -0.00039 -In 13.17262 1.47152 16.09972 -6.3e-5 -0.000397 -0.000618 -In 1.46744 16.09384 13.17579 -9.0e-6 9.0e-6 -0.00039 -In 1.47152 13.17262 16.09972 -0.000397 -6.3e-5 -0.000618 -In 4.38288 1.45071 1.47434 0.000121 0.000503 -0.001239 -In 1.45071 4.38288 1.47434 0.000503 0.000121 -0.001239 -In 1.45735 1.45735 4.39987 0.000174 0.000174 0.00039 -In 16.10278 16.10278 16.10387 0.000258 0.000258 0.000223 -In 16.09555 1.46572 1.46983 -0.000368 0.000368 0.000901 -In 1.46572 16.09555 1.46983 0.000368 -0.000368 0.000901 -In 1.45849 1.45849 16.10387 -0.000258 -0.000258 0.000223 -P 11.77566 11.77566 8.80926 0.003325 0.003325 -0.023523 -P 11.75011 8.81538 11.77885 0.034092 -0.033734 0.025843 -P 8.81538 11.75011 11.77885 -0.033734 0.034092 0.025843 -P 11.76986 8.83573 5.77982 0.009918 -0.006032 -0.017646 -P 11.6008 5.96048 8.76134 0.039897 -0.039897 -0.00986 -P 8.83573 11.76986 5.77982 -0.006032 0.009918 -0.017646 -P 8.74589 5.81116 11.77885 0.033734 -0.034092 0.025843 -P 5.96048 11.6008 8.76134 -0.039897 0.039897 -0.00986 -P 5.81116 8.74589 11.77885 -0.034092 0.033734 0.025843 -P 8.72554 5.79142 5.77982 0.006032 -0.009918 -0.017646 -P 5.79142 8.72554 5.77982 -0.009918 0.006032 -0.017646 -P 5.78561 5.78561 8.80926 -0.003325 -0.003325 -0.023523 -P 14.63108 8.79029 8.78762 -0.001158 -0.004404 0.001086 -P 8.79029 14.63108 8.78762 -0.004404 -0.001158 0.001086 -P 8.78064 8.78064 14.64444 -0.0 0.0 0.002687 -P 8.78064 8.78064 2.91794 -0.0 0.0 0.001246 -P 8.77098 2.93019 8.78762 0.004404 0.001158 0.001086 -P 2.93019 8.77098 8.78762 0.001158 0.004404 0.001086 -P 14.64824 11.71987 11.72321 0.001664 -0.004535 0.001492 -P 11.71987 14.64824 11.72321 -0.004535 0.001664 0.001492 -P 11.72446 11.72446 14.65872 -0.001824 -0.001824 -0.000477 -P 14.64208 11.71664 5.85397 0.001086 -0.000874 -0.002286 -P 11.71664 14.64208 5.85397 -0.000874 0.001086 -0.002286 -P 14.61118 5.86732 11.69265 -0.001473 0.000876 -0.002459 -P 11.70261 5.85867 14.63557 0.000499 -0.000499 -0.00157 -P 5.86732 14.61118 11.69265 0.000876 -0.001473 -0.002459 -P 5.85867 11.70261 14.63557 -0.000499 0.000499 -0.00157 -P 14.62169 5.86531 5.86401 -0.007465 -0.005071 0.003173 -P 11.73626 11.73626 2.88768 -0.003455 -0.003455 0.002391 -P 11.69395 2.95009 11.69265 -0.000876 0.001473 -0.002459 -P 5.86531 14.62169 5.86401 -0.005071 -0.007465 0.003173 -P 5.83681 5.83681 14.65872 0.001824 0.001824 -0.000477 -P 2.95009 11.69395 11.69265 0.001473 -0.000876 -0.002459 -P 11.70584 5.85543 2.92416 -0.00048 0.00048 0.004079 -P 11.69597 2.93959 5.86401 0.005071 0.007465 0.003173 -P 5.85543 11.70584 2.92416 0.00048 -0.00048 0.004079 -P 2.93959 11.69597 5.86401 0.007465 0.005071 0.003173 -P 5.8414 2.91303 11.72321 0.004535 -0.001664 0.001492 -P 2.91303 5.8414 11.72321 -0.001664 0.004535 0.001492 -P 5.82501 5.82501 2.88768 0.003455 0.003455 0.002391 -P 5.84463 2.91919 5.85397 0.000874 -0.001086 -0.002286 -P 2.91919 5.84463 5.85397 -0.001086 0.000874 -0.002286 -P 14.66739 14.66739 8.77718 -0.000108 -0.000108 0.000167 -P 14.66281 8.77928 14.66426 0.003123 -0.001097 0.001548 -P 8.77928 14.66281 14.66426 -0.001097 0.003123 0.001548 -P 14.6566 8.79678 2.90703 0.00241 -0.00223 -0.003797 -P 14.60192 2.95935 8.77524 0.005284 -0.005284 -0.003274 -P 8.79678 14.6566 2.90703 -0.00223 0.00241 -0.003797 -P 8.782 2.89846 14.66426 0.001097 -0.003123 0.001548 -P 2.95935 14.60192 8.77524 -0.005284 0.005284 -0.003274 -P 2.89846 8.782 14.66426 -0.003123 0.001097 0.001548 -P 8.76449 2.90468 2.90703 0.00223 -0.00241 -0.003797 -P 2.90468 8.76449 2.90703 -0.00241 0.00223 -0.003797 -P 2.89389 2.89389 8.77718 0.000108 0.000108 0.000167 -P 0.00376 11.70643 8.78324 0.002877 -0.00036 0.000864 -P -0.0 8.78064 11.70862 -0.0 0.0 0.000275 -P 11.70643 0.00376 8.78324 -0.00036 0.002877 0.000864 -P 8.78064 -0.0 11.70862 -0.0 0.0 0.000275 -P 11.7119 8.78318 17.55953 -0.000593 0.000268 0.001687 -P 8.78318 11.7119 17.55953 0.000268 -0.000593 0.001687 -P -0.0 8.78064 5.85865 -0.0 0.0 0.000998 -P 17.55751 5.85484 8.78324 -0.002877 0.00036 0.000864 -P 8.78064 -0.0 5.85865 -0.0 0.0 0.000998 -P 5.85484 17.55751 8.78324 0.00036 -0.002877 0.000864 -P 8.7781 5.84938 17.55953 -0.000268 0.000593 0.001687 -P 5.84938 8.7781 17.55953 0.000593 -0.000268 0.001687 -P 14.64547 14.64547 14.63331 -0.000219 -0.000219 0.001234 -P 14.64462 14.64462 2.93149 0.000137 0.000137 -0.001221 -P 14.62746 2.93382 14.63053 0.000438 -0.000438 -0.000106 -P 2.93382 14.62746 14.63053 -0.000438 0.000438 -0.000106 -P 14.63067 2.93061 2.93271 -0.000447 0.000447 0.001555 -P 2.93061 14.63067 2.93271 0.000447 -0.000447 0.001555 -P 2.9158 2.9158 14.63331 0.000219 0.000219 0.001234 -P 2.91666 2.91666 2.93149 -0.000137 -0.000137 -0.001221 -P 0.01278 14.63624 11.70341 0.001511 -0.00223 0.000637 -P 0.01739 11.71118 14.63046 -0.001366 0.000152 -0.000462 -P 14.63624 0.01278 11.70341 -0.00223 0.001511 0.000637 -P 14.65868 11.72083 17.55827 -0.001673 -0.000267 -0.00076 -P 11.71118 0.01739 14.63046 0.000152 -0.001366 -0.000462 -P 11.72083 14.65868 17.55827 -0.000267 -0.001673 -0.00076 -P 0.00787 14.63508 5.85785 0.002832 0.001074 0.000359 -P 14.63508 0.00787 5.85785 0.001074 0.002832 0.000359 -P 17.54388 5.85009 14.63046 0.001366 -0.000152 -0.000462 -P 14.63271 5.85318 0.00376 0.000147 -7.7e-5 0.000524 -P 0.01169 11.71268 2.93643 -0.000406 -0.000549 -0.000766 -P 5.85009 17.54388 14.63046 -0.000152 0.001366 -0.000462 -P 5.85318 14.63271 0.00376 -7.7e-5 0.000147 0.000524 -P 11.71268 0.01169 2.93643 -0.000549 -0.000406 -0.000766 -P 17.54849 2.92503 11.70341 -0.001511 0.00223 0.000637 -P 11.70809 2.92857 0.00376 7.7e-5 -0.000147 0.000524 -P 17.54958 5.8486 2.93643 0.000406 0.000549 -0.000766 -P 2.92503 17.54849 11.70341 0.00223 -0.001511 0.000637 -P 17.55341 2.92619 5.85785 -0.002832 -0.001074 0.000359 -P 2.92857 11.70809 0.00376 -0.000147 7.7e-5 0.000524 -P 5.8486 17.54958 2.93643 0.000549 0.000406 -0.000766 -P 2.92619 17.55341 5.85785 -0.001074 -0.002832 0.000359 -P 5.84045 2.90259 17.55827 0.000267 0.001673 -0.00076 -P 2.90259 5.84045 17.55827 0.001673 0.000267 -0.00076 -P -0.0 -0.0 8.76884 -0.0 0.0 0.00178 -P -0.0 8.78064 0.00939 -0.0 0.0 -0.002501 -P 8.78064 -0.0 0.00939 -0.0 0.0 -0.002501 -P -0.0 -0.0 14.63336 -0.0 0.0 0.000928 -P 0.00688 14.63619 0.00164 -0.000396 0.000571 0.000234 -P 14.63619 0.00688 0.00164 0.000571 -0.000396 0.000234 -P -0.0 -0.0 2.92914 -0.0 0.0 0.00045 -P 17.5544 2.92508 0.00164 0.000396 -0.000571 0.000234 -P 2.92508 17.5544 0.00164 -0.000571 0.000396 0.000234 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99339378 stress="-7.63373 1.3729 0.0 1.3729 -7.63373 0.0 0.0 0.0 -6.52708" pbc="T T T" -In 8.78064 8.78064 8.90104 0.0 -0.0 -0.021689 -In 10.35627 10.35627 10.3491 0.00542 0.00542 -0.002084 -In 10.23203 7.32924 7.05459 0.02318 -0.02318 0.022066 -In 7.32924 10.23203 7.05459 -0.02318 0.02318 0.022066 -In 7.20501 7.20501 10.3491 -0.00542 -0.00542 -0.002084 -In 13.17923 10.27102 7.33694 0.006711 -0.004756 -0.00745 -In 13.13514 7.35377 10.24689 0.011829 -0.010321 -0.006871 -In 10.27102 13.17923 7.33694 -0.004756 0.006711 -0.00745 -In 10.23562 7.32566 13.16861 0.005728 -0.005728 0.015182 -In 7.35377 13.13514 10.24689 -0.010321 0.011829 -0.006871 -In 7.32566 10.23562 13.16861 -0.005728 0.005728 0.015182 -In 10.2712 10.2712 4.32921 -0.003876 -0.003876 -0.002486 -In 10.2075 4.42613 10.24689 0.010321 -0.011829 -0.006871 -In 4.42613 10.2075 10.24689 -0.011829 0.010321 -0.006871 -In 7.29007 7.29007 4.32921 0.003876 0.003876 -0.002486 -In 7.29026 4.38205 7.33694 0.004756 -0.006711 -0.00745 -In 4.38205 7.29026 7.33694 -0.006711 0.004756 -0.00745 -In 13.22631 13.22631 10.26454 -0.005203 -0.005203 -0.004222 -In 13.21364 10.26106 13.22339 0.01341 0.007059 0.010162 -In 10.26106 13.21364 13.22339 0.007059 0.01341 0.010162 -In 13.2046 7.32046 4.35185 0.015439 -0.012704 -0.015923 -In 13.11217 4.4491 7.33752 0.033675 -0.033675 -0.017386 -In 7.32046 13.2046 4.35185 -0.012704 0.015439 -0.015923 -In 4.4491 13.11217 7.33752 -0.033675 0.033675 -0.017386 -In 7.30021 4.34763 13.22339 -0.007059 -0.01341 0.010162 -In 4.34763 7.30021 13.22339 -0.01341 -0.007059 0.010162 -In 10.24081 4.35668 4.35185 0.012704 -0.015439 -0.015923 -In 4.35668 10.24081 4.35185 -0.015439 0.012704 -0.015923 -In 4.33496 4.33496 10.26454 0.005203 0.005203 -0.004222 -In 16.09828 10.2511 10.25216 0.001267 0.000253 0.002765 -In 10.2511 16.09828 10.25216 0.000253 0.001267 0.002765 -In 10.24907 10.24907 16.09715 0.00022 0.00022 0.001118 -In 16.09353 7.3249 7.32533 -0.003236 -0.002192 0.000381 -In 13.18065 13.18065 4.39009 -0.000868 -0.000868 0.000519 -In 13.16218 4.3991 13.16702 0.000171 -0.000171 -0.000297 -In 7.3249 16.09353 7.32533 -0.002192 -0.003236 0.000381 -In 7.31221 7.31221 16.09715 -0.00022 -0.00022 0.001118 -In 4.3991 13.16218 13.16702 -0.000171 0.000171 -0.000297 -In 10.24436 7.31692 1.45449 0.002408 -0.002408 -9.3e-5 -In 7.31692 10.24436 1.45449 -0.002408 0.002408 -9.3e-5 -In 10.23637 1.46774 7.32533 0.002192 0.003236 0.000381 -In 7.31018 1.463 10.25216 -0.000253 -0.001267 0.002765 -In 1.46774 10.23637 7.32533 0.003236 0.002192 0.000381 -In 1.463 7.31018 10.25216 -0.001267 -0.000253 0.002765 -In 4.38063 4.38063 4.39009 0.000868 0.000868 0.000519 -In 16.10617 13.17506 7.32085 -0.000841 1.9e-5 0.001962 -In 13.17506 16.10617 7.32085 1.9e-5 -0.000841 0.001962 -In 16.0867 7.31876 13.16346 0.001368 0.000461 0.000177 -In 13.17265 7.31636 16.09835 -0.002764 -0.00471 -0.003523 -In 7.31876 16.0867 13.16346 0.000461 0.001368 0.000177 -In 7.31636 13.17265 16.09835 -0.00471 -0.002764 -0.003523 -In 16.10544 10.24999 4.3944 -0.003903 0.005268 0.002992 -In 16.08437 4.39774 10.24454 -0.002694 0.001666 0.005138 -In 10.24999 16.10544 4.3944 0.005268 -0.003903 0.002992 -In 10.24492 4.38862 16.09835 0.00471 0.002764 -0.003523 -In 4.39774 16.08437 10.24454 0.001666 -0.002694 0.005138 -In 4.38862 10.24492 16.09835 0.002764 0.00471 -0.003523 -In 13.18889 10.25176 1.44167 -0.001039 0.000161 -0.000165 -In 10.25176 13.18889 1.44167 0.000161 -0.001039 -0.000165 -In 13.16353 1.4769 10.24454 -0.001666 0.002694 0.005138 -In 10.24252 1.47458 13.16346 -0.000461 -0.001368 0.000177 -In 1.4769 13.16353 10.24454 0.002694 -0.001666 0.005138 -In 1.47458 10.24252 13.16346 -0.001368 -0.000461 0.000177 -In 7.30952 4.37238 1.44167 -0.000161 0.001039 -0.000165 -In 7.31128 1.45584 4.3944 -0.005268 0.003903 0.002992 -In 4.37238 7.30952 1.44167 0.001039 -0.000161 -0.000165 -In 4.38621 1.4551 7.32085 -1.9e-5 0.000841 0.001962 -In 1.45584 7.31128 4.3944 0.003903 -0.005268 0.002992 -In 1.4551 4.38621 7.32085 0.000841 -1.9e-5 0.001962 -In 16.11531 13.18078 13.17718 -0.002789 -0.003051 -0.002707 -In 13.18078 16.11531 13.17718 -0.003051 -0.002789 -0.002707 -In 13.18933 13.18933 16.1095 -0.001321 -0.001321 -0.003016 -In 16.08544 4.39035 4.40403 0.000325 -0.000805 -0.000815 -In 4.39035 16.08544 4.40403 -0.000805 0.000325 -0.000815 -In 4.37194 4.37194 16.1095 0.001321 0.001321 -0.003016 -In 13.17111 4.39016 1.464 -0.000626 0.000626 -0.000148 -In 13.17093 1.47583 4.40403 0.000805 -0.000325 -0.000815 -In 4.39016 13.17111 1.464 0.000626 -0.000626 -0.000148 -In 1.47583 13.17093 4.40403 -0.000325 0.000805 -0.000815 -In 4.38049 1.44596 13.17718 0.003051 0.002789 -0.002707 -In 1.44596 4.38049 13.17718 0.002789 0.003051 -0.002707 -In 16.11615 16.11615 10.25109 -0.005036 -0.005036 -0.00368 -In 16.12325 10.25245 16.10458 -0.001117 -0.001031 -0.002754 -In 10.25245 16.12325 16.10458 -0.001031 -0.001117 -0.002754 -In 16.10291 7.31368 1.46054 0.003038 -0.004723 -0.00508 -In 16.08113 1.48015 7.32585 0.006222 -0.006222 -0.005309 -In 7.31368 16.10291 1.46054 -0.004723 0.003038 -0.00508 -In 1.48015 16.08113 7.32585 -0.006222 0.006222 -0.005309 -In 7.30883 1.43803 16.10458 0.001031 0.001117 -0.002754 -In 1.43803 7.30883 16.10458 0.001117 0.001031 -0.002754 -In 10.2476 1.45837 1.46054 0.004723 -0.003038 -0.00508 -In 1.45837 10.2476 1.46054 -0.003038 0.004723 -0.00508 -In 1.44513 1.44513 10.25109 0.005036 0.005036 -0.00368 -In 16.10392 16.10392 4.39995 -0.000198 -0.000198 -0.000132 -In 16.08984 4.38861 16.09975 -0.000375 0.000861 -0.001612 -In 16.11054 13.17836 1.47431 -0.000566 0.000313 -0.002198 -In 4.38861 16.08984 16.09975 0.000861 -0.000375 -0.001612 -In 13.17836 16.11054 1.47431 0.000313 -0.000566 -0.002198 -In 16.09388 1.4674 13.17582 -0.000361 0.000361 -0.001141 -In 13.17267 1.47143 16.09975 -0.000861 0.000375 -0.001612 -In 1.4674 16.09388 13.17582 0.000361 -0.000361 -0.001141 -In 1.47143 13.17267 16.09975 0.000375 -0.000861 -0.001612 -In 4.38292 1.45073 1.47431 -0.000313 0.000566 -0.002198 -In 1.45073 4.38292 1.47431 0.000566 -0.000313 -0.002198 -In 1.45736 1.45736 4.39995 0.000198 0.000198 -0.000132 -In 16.10281 16.10281 16.10397 6.5e-5 6.5e-5 -0.001143 -In 16.09553 1.46574 1.46997 -0.00062 0.00062 -0.00012 -In 1.46574 16.09553 1.46997 0.00062 -0.00062 -0.00012 -In 1.45846 1.45846 16.10397 -6.5e-5 -6.5e-5 -0.001143 -P 11.77767 11.77767 8.80541 -0.032752 -0.032752 0.015728 -P 11.75284 8.81293 11.78118 0.023046 -0.029429 0.012195 -P 8.81293 11.75284 11.78118 -0.029429 0.023046 0.012195 -P 11.77139 8.83537 5.778 -0.005348 -0.006988 -0.006365 -P 11.60446 5.95681 8.7597 0.023762 -0.023762 0.005655 -P 8.83537 11.77139 5.778 -0.006988 -0.005348 -0.006365 -P 8.74835 5.80844 11.78118 0.029429 -0.023046 0.012195 -P 5.95681 11.60446 8.7597 -0.023762 0.023762 0.005655 -P 5.80844 8.74835 11.78118 -0.023046 0.029429 0.012195 -P 8.72591 5.78988 5.778 0.006988 0.005348 -0.006365 -P 5.78988 8.72591 5.778 0.005348 0.006988 -0.006365 -P 5.7836 5.7836 8.80541 0.032752 0.032752 0.015728 -P 14.63079 8.79033 8.78796 0.003128 -0.009695 -0.003265 -P 8.79033 14.63079 8.78796 -0.009695 0.003128 -0.003265 -P 8.78064 8.78064 14.64414 0.0 -0.0 0.011326 -P 8.78064 8.78064 2.91788 0.0 -0.0 0.003831 -P 8.77095 2.93049 8.78796 0.009695 -0.003128 -0.003265 -P 2.93049 8.77095 8.78796 -0.003128 0.009695 -0.003265 -P 14.6482 11.71945 11.72316 0.003961 -0.002391 0.003792 -P 11.71945 14.6482 11.72316 -0.002391 0.003961 0.003792 -P 11.7243 11.7243 14.65855 -0.001208 -0.001208 0.001793 -P 14.6418 11.71688 5.85422 0.007664 -0.005507 -0.009393 -P 11.71688 14.6418 5.85422 -0.005507 0.007664 -0.009393 -P 14.61104 5.86761 11.69285 -0.000698 -0.002403 -0.008831 -P 11.70263 5.85864 14.63505 0.000518 -0.000518 0.006032 -P 5.86761 14.61104 11.69285 -0.002403 -0.000698 -0.008831 -P 5.85864 11.70263 14.63505 -0.000518 0.000518 0.006032 -P 14.6214 5.8649 5.86406 -0.010751 -0.003867 0.005578 -P 11.73606 11.73606 2.88778 -0.003808 -0.003808 0.003665 -P 11.69366 2.95024 11.69285 0.002403 0.000698 -0.008831 -P 5.8649 14.6214 5.86406 -0.003867 -0.010751 0.005578 -P 5.83697 5.83697 14.65855 0.001208 0.001208 0.001793 -P 2.95024 11.69366 11.69285 0.000698 0.002403 -0.008831 -P 11.7058 5.85547 2.92426 -5.0e-5 5.0e-5 0.006884 -P 11.69638 2.93987 5.86406 0.003867 0.010751 0.005578 -P 5.85547 11.7058 2.92426 5.0e-5 -5.0e-5 0.006884 -P 2.93987 11.69638 5.86406 0.010751 0.003867 0.005578 -P 5.84183 2.91308 11.72316 0.002391 -0.003961 0.003792 -P 2.91308 5.84183 11.72316 -0.003961 0.002391 0.003792 -P 5.82521 5.82521 2.88778 0.003808 0.003808 0.003665 -P 5.8444 2.91947 5.85422 0.005507 -0.007664 -0.009393 -P 2.91947 5.8444 5.85422 -0.007664 0.005507 -0.009393 -P 14.66695 14.66695 8.77711 0.006616 0.006616 0.000654 -P 14.66279 8.77928 14.66404 0.006898 -0.002669 0.00689 -P 8.77928 14.66279 14.66404 -0.002669 0.006898 0.00689 -P 14.65675 8.79655 2.90669 0.002773 -0.000688 -0.002337 -P 14.60248 2.95879 8.77481 0.002275 -0.002275 -0.000298 -P 8.79655 14.65675 2.90669 -0.000688 0.002773 -0.002337 -P 8.782 2.89849 14.66404 0.002669 -0.006898 0.00689 -P 2.95879 14.60248 8.77481 -0.002275 0.002275 -0.000298 -P 2.89849 8.782 14.66404 -0.006898 0.002669 0.00689 -P 8.76472 2.90452 2.90669 0.000688 -0.002773 -0.002337 -P 2.90452 8.76472 2.90669 -0.002773 0.000688 -0.002337 -P 2.89432 2.89432 8.77711 -0.006616 -0.006616 0.000654 -P 0.00384 11.70641 8.78347 0.004862 -0.000335 -0.002215 -P -0.0 8.78064 11.70871 0.0 -0.0 -0.00089 -P 11.70641 0.00384 8.78347 -0.000335 0.004862 -0.002215 -P 8.78064 -0.0 11.70871 0.0 -0.0 -0.00089 -P 11.71182 8.7832 17.55954 0.000178 0.000372 0.003493 -P 8.7832 11.71182 17.55954 0.000372 0.000178 0.003493 -P -0.0 8.78064 5.85882 0.0 -0.0 -0.000622 -P 17.55744 5.85487 8.78347 -0.004862 0.000335 -0.002215 -P 8.78064 -0.0 5.85882 0.0 -0.0 -0.000622 -P 5.85487 17.55744 8.78347 0.000335 -0.004862 -0.002215 -P 8.77808 5.84946 17.55954 -0.000372 -0.000178 0.003493 -P 5.84946 8.77808 17.55954 -0.000178 -0.000372 0.003493 -P 14.64538 14.64538 14.63329 0.001037 0.001037 0.002792 -P 14.64459 14.64459 2.93141 0.000834 0.000834 -0.001288 -P 14.62746 2.93381 14.63046 0.000718 -0.000718 0.000759 -P 2.93381 14.62746 14.63046 -0.000718 0.000718 0.000759 -P 14.63066 2.93062 2.93273 -0.000418 0.000418 0.002907 -P 2.93062 14.63066 2.93273 0.000418 -0.000418 0.002907 -P 2.91589 2.91589 14.63329 -0.001037 -0.001037 0.002792 -P 2.91668 2.91668 2.93141 -0.000834 -0.000834 -0.001288 -P 0.01281 14.63594 11.70355 0.002755 0.00037 -0.001943 -P 0.01724 11.7112 14.63027 -0.00028 -0.0004 0.002349 -P 14.63594 0.01281 11.70355 0.00037 0.002755 -0.001943 -P 14.65847 11.72087 17.5581 -0.000142 -0.001377 0.001387 -P 11.7112 0.01724 14.63027 -0.0004 -0.00028 0.002349 -P 11.72087 14.65847 17.5581 -0.001377 -0.000142 0.001387 -P 0.00795 14.63514 5.85785 0.004316 0.001744 0.000506 -P 14.63514 0.00795 5.85785 0.001744 0.004316 0.000506 -P 17.54404 5.85008 14.63027 0.00028 0.0004 0.002349 -P 14.63263 5.8531 0.00367 0.001996 0.001373 0.002611 -P 0.01156 11.71276 2.93638 0.001495 -0.002407 -0.000729 -P 5.85008 17.54404 14.63027 0.0004 0.00028 0.002349 -P 5.8531 14.63263 0.00367 0.001373 0.001996 0.002611 -P 11.71276 0.01156 2.93638 -0.002407 0.001495 -0.000729 -P 17.54847 2.92533 11.70355 -0.002755 -0.00037 -0.001943 -P 11.70818 2.92864 0.00367 -0.001373 -0.001996 0.002611 -P 17.54972 5.84852 2.93638 -0.001495 0.002407 -0.000729 -P 2.92533 17.54847 11.70355 -0.00037 -0.002755 -0.001943 -P 17.55332 2.92614 5.85785 -0.004316 -0.001744 0.000506 -P 2.92864 11.70818 0.00367 -0.001996 -0.001373 0.002611 -P 5.84852 17.54972 2.93638 0.002407 -0.001495 -0.000729 -P 2.92614 17.55332 5.85785 -0.001744 -0.004316 0.000506 -P 5.84041 2.9028 17.5581 0.001377 0.000142 0.001387 -P 2.9028 5.84041 17.5581 0.000142 0.001377 0.001387 -P -0.0 -0.0 8.76878 0.0 -0.0 0.003257 -P -0.0 8.78064 0.0091 0.0 -0.0 -0.000639 -P 8.78064 -0.0 0.0091 0.0 -0.0 -0.000639 -P -0.0 -0.0 14.63339 0.0 -0.0 0.001055 -P 0.00684 14.63626 0.00157 -0.000218 4.9e-5 0.00155 -P 14.63626 0.00684 0.00157 4.9e-5 -0.000218 0.00155 -P -0.0 -0.0 2.92909 0.0 -0.0 0.001697 -P 17.55443 2.92502 0.00157 0.000218 -4.9e-5 0.00155 -P 2.92502 17.55443 0.00157 -4.9e-5 0.000218 0.00155 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99308141 stress="-7.63161 1.35261 0.0 1.35261 -7.63161 0.0 0.0 0.0 -6.53078" pbc="T T T" -In 8.78064 8.78064 8.9016 0.0 0.0 -0.03529 -In 10.35619 10.35619 10.35114 0.011301 0.011301 -0.012333 -In 10.23381 7.32746 7.05417 0.014578 -0.014578 0.027803 -In 7.32746 10.23381 7.05417 -0.014578 0.014578 0.027803 -In 7.20509 7.20509 10.35114 -0.011301 -0.011301 -0.012333 -In 13.17942 10.27044 7.33651 0.006333 -0.001697 -0.005824 -In 13.13502 7.35334 10.24631 0.014068 -0.009391 -0.00442 -In 10.27044 13.17942 7.33651 -0.001697 0.006333 -0.005824 -In 10.23546 7.32582 13.16881 0.007753 -0.007753 0.016106 -In 7.35334 13.13502 10.24631 -0.009391 0.014068 -0.00442 -In 7.32582 10.23546 13.16881 -0.007753 0.007753 0.016106 -In 10.27113 10.27113 4.32935 -0.004194 -0.004194 -0.003405 -In 10.20793 4.42625 10.24631 0.009391 -0.014068 -0.00442 -In 4.42625 10.20793 10.24631 -0.014068 0.009391 -0.00442 -In 7.29015 7.29015 4.32935 0.004194 0.004194 -0.003405 -In 7.29084 4.38186 7.33651 0.001697 -0.006333 -0.005824 -In 4.38186 7.29084 7.33651 -0.006333 0.001697 -0.005824 -In 13.2264 13.2264 10.26475 -0.00655 -0.00655 -0.005594 -In 13.21377 10.26106 13.22358 0.014627 0.008571 0.010663 -In 10.26106 13.21377 13.22358 0.008571 0.014627 0.010663 -In 13.20462 7.32065 4.3519 0.017834 -0.016007 -0.0187 -In 13.11207 4.4492 7.33812 0.039725 -0.039725 -0.024035 -In 7.32065 13.20462 4.3519 -0.016007 0.017834 -0.0187 -In 4.4492 13.11207 7.33812 -0.039725 0.039725 -0.024035 -In 7.30022 4.3475 13.22358 -0.008571 -0.014627 0.010663 -In 4.3475 7.30022 13.22358 -0.014627 -0.008571 0.010663 -In 10.24062 4.35665 4.3519 0.016007 -0.017834 -0.0187 -In 4.35665 10.24062 4.3519 -0.017834 0.016007 -0.0187 -In 4.33487 4.33487 10.26475 0.00655 0.00655 -0.005594 -In 16.09835 10.25106 10.25208 0.001018 0.000458 0.003447 -In 10.25106 16.09835 10.25208 0.000458 0.001018 0.003447 -In 10.24906 10.24906 16.09724 0.000301 0.000301 0.000749 -In 16.09347 7.32484 7.32523 -0.003364 -0.002219 0.000884 -In 13.18065 13.18065 4.39 -0.00107 -0.00107 0.001077 -In 13.16223 4.39905 13.16694 -0.000141 0.000141 8.7e-5 -In 7.32484 16.09347 7.32523 -0.002219 -0.003364 0.000884 -In 7.31222 7.31222 16.09724 -0.000301 -0.000301 0.000749 -In 4.39905 13.16223 13.16694 0.000141 -0.000141 8.7e-5 -In 10.24437 7.3169 1.45456 0.002625 -0.002625 -0.000469 -In 7.3169 10.24437 1.45456 -0.002625 0.002625 -0.000469 -In 10.23644 1.46781 7.32523 0.002219 0.003364 0.000884 -In 7.31022 1.46292 10.25208 -0.000458 -0.001018 0.003447 -In 1.46781 10.23644 7.32523 0.003364 0.002219 0.000884 -In 1.46292 7.31022 10.25208 -0.001018 -0.000458 0.003447 -In 4.38062 4.38062 4.39 0.00107 0.00107 0.001077 -In 16.1063 13.17505 7.3208 -0.001813 3.8e-5 0.002565 -In 13.17505 16.1063 7.3208 3.8e-5 -0.001813 0.002565 -In 16.08671 7.31873 13.16345 0.001445 0.00063 0.000102 -In 13.17267 7.31641 16.0984 -0.003359 -0.005661 -0.004508 -In 7.31873 16.08671 13.16345 0.00063 0.001445 0.000102 -In 7.31641 13.17267 16.0984 -0.005661 -0.003359 -0.004508 -In 16.10542 10.24991 4.39432 -0.004371 0.006981 0.00419 -In 16.08423 4.39766 10.24442 -0.002271 0.002388 0.006658 -In 10.24991 16.10542 4.39432 0.006981 -0.004371 0.00419 -In 10.24487 4.3886 16.0984 0.005661 0.003359 -0.004508 -In 4.39766 16.08423 10.24442 0.002388 -0.002271 0.006658 -In 4.3886 10.24487 16.0984 0.003359 0.005661 -0.004508 -In 13.18895 10.25173 1.44174 -0.001607 0.00036 -0.000776 -In 10.25173 13.18895 1.44174 0.00036 -0.001607 -0.000776 -In 13.16362 1.47705 10.24442 -0.002388 0.002271 0.006658 -In 10.24254 1.47457 13.16345 -0.00063 -0.001445 0.000102 -In 1.47705 13.16362 10.24442 0.002271 -0.002388 0.006658 -In 1.47457 10.24254 13.16345 -0.001445 -0.00063 0.000102 -In 7.30954 4.37233 1.44174 -0.00036 0.001607 -0.000776 -In 7.31137 1.45585 4.39432 -0.006981 0.004371 0.00419 -In 4.37233 7.30954 1.44174 0.001607 -0.00036 -0.000776 -In 4.38623 1.45497 7.3208 -3.8e-5 0.001813 0.002565 -In 1.45585 7.31137 4.39432 0.004371 -0.006981 0.00419 -In 1.45497 4.38623 7.3208 0.001813 -3.8e-5 0.002565 -In 16.11535 13.18086 13.17725 -0.003586 -0.003799 -0.003457 -In 13.18086 16.11535 13.17725 -0.003799 -0.003586 -0.003457 -In 13.18938 13.18938 16.10955 -0.001936 -0.001936 -0.003987 -In 16.08541 4.39041 4.40408 0.000475 -0.001045 -0.001205 -In 4.39041 16.08541 4.40408 -0.001045 0.000475 -0.001205 -In 4.37189 4.37189 16.10955 0.001936 0.001936 -0.003987 -In 13.17109 4.39018 1.46407 -0.000697 0.000697 -0.000415 -In 13.17086 1.47586 4.40408 0.001045 -0.000475 -0.001205 -In 4.39018 13.17109 1.46407 0.000697 -0.000697 -0.000415 -In 1.47586 13.17086 4.40408 -0.000475 0.001045 -0.001205 -In 4.38041 1.44593 13.17725 0.003799 0.003586 -0.003457 -In 1.44593 4.38041 13.17725 0.003586 0.003799 -0.003457 -In 16.11617 16.11617 10.25111 -0.005725 -0.005725 -0.003888 -In 16.12321 10.25242 16.1046 -0.00119 -0.000972 -0.003221 -In 10.25242 16.12321 16.1046 -0.000972 -0.00119 -0.003221 -In 16.10293 7.31376 1.46057 0.003436 -0.005912 -0.005969 -In 16.08109 1.48019 7.326 0.007444 -0.007444 -0.006992 -In 7.31376 16.10293 1.46057 -0.005912 0.003436 -0.005969 -In 1.48019 16.08109 7.326 -0.007444 0.007444 -0.006992 -In 7.30885 1.43806 16.1046 0.000972 0.00119 -0.003221 -In 1.43806 7.30885 16.1046 0.00119 0.000972 -0.003221 -In 10.24751 1.45835 1.46057 0.005912 -0.003436 -0.005969 -In 1.45835 10.24751 1.46057 -0.003436 0.005912 -0.005969 -In 1.4451 1.4451 10.25111 0.005725 0.005725 -0.003888 -In 16.10391 16.10391 4.39997 -0.000218 -0.000218 -0.00026 -In 16.08987 4.38859 16.09976 -0.0004 0.000998 -0.001919 -In 16.11054 13.17834 1.47431 -0.000495 0.000498 -0.002282 -In 4.38859 16.08987 16.09976 0.000998 -0.0004 -0.001919 -In 13.17834 16.11054 1.47431 0.000498 -0.000495 -0.002282 -In 16.09389 1.46739 13.17583 -0.000359 0.000359 -0.001337 -In 13.17268 1.47141 16.09976 -0.000998 0.0004 -0.001919 -In 1.46739 16.09389 13.17583 0.000359 -0.000359 -0.001337 -In 1.47141 13.17268 16.09976 0.0004 -0.000998 -0.001919 -In 4.38293 1.45074 1.47431 -0.000498 0.000495 -0.002282 -In 1.45074 4.38293 1.47431 0.000495 -0.000498 -0.002282 -In 1.45736 1.45736 4.39997 0.000218 0.000218 -0.00026 -In 16.10282 16.10282 16.104 7.8e-5 7.8e-5 -0.001393 -In 16.09552 1.46575 1.47001 -0.000722 0.000722 -0.000327 -In 1.46575 16.09552 1.47001 0.000722 -0.000722 -0.000327 -In 1.45845 1.45845 16.104 -7.8e-5 -7.8e-5 -0.001393 -P 11.77825 11.77825 8.80431 -0.042738 -0.042738 0.026604 -P 11.75361 8.81223 11.78184 0.019874 -0.028215 0.008304 -P 8.81223 11.75361 11.78184 -0.028215 0.019874 0.008304 -P 11.77183 8.83526 5.77748 -0.009706 -0.007271 -0.003166 -P 11.60551 5.95577 8.75924 0.019134 -0.019134 0.01013 -P 8.83526 11.77183 5.77748 -0.007271 -0.009706 -0.003166 -P 8.74904 5.80766 11.78184 0.028215 -0.019874 0.008304 -P 5.95577 11.60551 8.75924 -0.019134 0.019134 0.01013 -P 5.80766 8.74904 11.78184 -0.019874 0.028215 0.008304 -P 8.72601 5.78945 5.77748 0.007271 0.009706 -0.003166 -P 5.78945 8.72601 5.77748 0.009706 0.007271 -0.003166 -P 5.78303 5.78303 8.80431 0.042738 0.042738 0.026604 -P 14.6307 8.79034 8.78805 0.00433 -0.011201 -0.004531 -P 8.79034 14.6307 8.78805 -0.011201 0.00433 -0.004531 -P 8.78064 8.78064 14.64405 0.0 0.0 0.013731 -P 8.78064 8.78064 2.91786 0.0 0.0 0.004542 -P 8.77094 2.93057 8.78805 0.011201 -0.00433 -0.004531 -P 2.93057 8.77094 8.78805 -0.00433 0.011201 -0.004531 -P 14.64818 11.71933 11.72315 0.0046 -0.001769 0.004424 -P 11.71933 14.64818 11.72315 -0.001769 0.0046 0.004424 -P 11.72426 11.72426 14.6585 -0.001023 -0.001023 0.002421 -P 14.64172 11.71694 5.85429 0.009529 -0.006824 -0.011434 -P 11.71694 14.64172 5.85429 -0.006824 0.009529 -0.011434 -P 14.611 5.86769 11.6929 -0.000483 -0.00335 -0.010659 -P 11.70264 5.85863 14.63491 0.000525 -0.000525 0.008166 -P 5.86769 14.611 11.6929 -0.00335 -0.000483 -0.010659 -P 5.85863 11.70264 14.63491 -0.000525 0.000525 0.008166 -P 14.62132 5.86478 5.86407 -0.011647 -0.003512 0.006231 -P 11.73601 11.73601 2.8878 -0.003897 -0.003897 0.003998 -P 11.69358 2.95028 11.6929 0.00335 0.000483 -0.010659 -P 5.86478 14.62132 5.86407 -0.003512 -0.011647 0.006231 -P 5.83702 5.83702 14.6585 0.001023 0.001023 0.002421 -P 2.95028 11.69358 11.6929 0.000483 0.00335 -0.010659 -P 11.70579 5.85549 2.92429 7.6e-5 -7.6e-5 0.007633 -P 11.6965 2.93995 5.86407 0.003512 0.011647 0.006231 -P 5.85549 11.70579 2.92429 -7.6e-5 7.6e-5 0.007633 -P 2.93995 11.6965 5.86407 0.011647 0.003512 0.006231 -P 5.84195 2.91309 11.72315 0.001769 -0.0046 0.004424 -P 2.91309 5.84195 11.72315 -0.0046 0.001769 0.004424 -P 5.82527 5.82527 2.8878 0.003897 0.003897 0.003998 -P 5.84433 2.91955 5.85429 0.006824 -0.009529 -0.011434 -P 2.91955 5.84433 5.85429 -0.009529 0.006824 -0.011434 -P 14.66683 14.66683 8.77708 0.008512 0.008512 0.000768 -P 14.66278 8.77928 14.66398 0.007966 -0.003111 0.008396 -P 8.77928 14.66278 14.66398 -0.003111 0.007966 0.008396 -P 14.6568 8.79649 2.9066 0.002886 -0.000246 -0.001951 -P 14.60264 2.95863 8.77469 0.001426 -0.001426 0.000531 -P 8.79649 14.6568 2.9066 -0.000246 0.002886 -0.001951 -P 8.78199 2.8985 14.66398 0.003111 -0.007966 0.008396 -P 2.95863 14.60264 8.77469 -0.001426 0.001426 0.000531 -P 2.8985 8.78199 14.66398 -0.007966 0.003111 0.008396 -P 8.76479 2.90448 2.9066 0.000246 -0.002886 -0.001951 -P 2.90448 8.76479 2.9066 -0.002886 0.000246 -0.001951 -P 2.89445 2.89445 8.77708 -0.008512 -0.008512 0.000768 -P 0.00386 11.7064 8.78354 0.005427 -0.000328 -0.003116 -P -0.0 8.78064 11.70874 0.0 0.0 -0.001253 -P 11.7064 0.00386 8.78354 -0.000328 0.005427 -0.003116 -P 8.78064 -0.0 11.70874 0.0 0.0 -0.001253 -P 11.7118 8.78321 17.55954 0.000403 0.000405 0.003973 -P 8.78321 11.7118 17.55954 0.000405 0.000403 0.003973 -P -0.0 8.78064 5.85886 0.0 0.0 -0.001114 -P 17.55741 5.85488 8.78354 -0.005427 0.000328 -0.003116 -P 8.78064 -0.0 5.85886 0.0 0.0 -0.001114 -P 5.85488 17.55741 8.78354 0.000328 -0.005427 -0.003116 -P 8.77807 5.84948 17.55954 -0.000405 -0.000403 0.003973 -P 5.84948 8.77807 17.55954 -0.000403 -0.000405 0.003973 -P 14.64536 14.64536 14.63328 0.00139 0.00139 0.003205 -P 14.64458 14.64458 2.93138 0.001028 0.001028 -0.001335 -P 14.62747 2.93381 14.63044 0.000802 -0.000802 0.000973 -P 2.93381 14.62747 14.63044 -0.000802 0.000802 0.000973 -P 14.63065 2.93062 2.93273 -0.000411 0.000411 0.003261 -P 2.93062 14.63065 2.93273 0.000411 -0.000411 0.003261 -P 2.91592 2.91592 14.63328 -0.00139 -0.00139 0.003205 -P 2.91669 2.91669 2.93138 -0.001028 -0.001028 -0.001335 -P 0.01281 14.63585 11.7036 0.003105 0.001119 -0.002689 -P 0.01719 11.7112 14.63022 2.9e-5 -0.000549 0.003124 -P 14.63585 0.01281 11.7036 0.001119 0.003105 -0.002689 -P 14.65841 11.72088 17.55805 0.000286 -0.001687 0.001962 -P 11.7112 0.01719 14.63022 -0.000549 2.9e-5 0.003124 -P 11.72088 14.65841 17.55805 -0.001687 0.000286 0.001962 -P 0.00798 14.63516 5.85785 0.004731 0.001925 0.000527 -P 14.63516 0.00798 5.85785 0.001925 0.004731 0.000527 -P 17.54408 5.85007 14.63022 -2.9e-5 0.000549 0.003124 -P 14.63261 5.85308 0.00365 0.002519 0.001781 0.00317 -P 0.01152 11.71278 2.93636 0.002027 -0.002934 -0.000741 -P 5.85007 17.54408 14.63022 0.000549 -2.9e-5 0.003124 -P 5.85308 14.63261 0.00365 0.001781 0.002519 0.00317 -P 11.71278 0.01152 2.93636 -0.002934 0.002027 -0.000741 -P 17.54846 2.92542 11.7036 -0.003105 -0.001119 -0.002689 -P 11.7082 2.92866 0.00365 -0.001781 -0.002519 0.00317 -P 17.54976 5.84849 2.93636 -0.002027 0.002934 -0.000741 -P 2.92542 17.54846 11.7036 -0.001119 -0.003105 -0.002689 -P 17.5533 2.92612 5.85785 -0.004731 -0.001925 0.000527 -P 2.92866 11.7082 0.00365 -0.002519 -0.001781 0.00317 -P 5.84849 17.54976 2.93636 0.002934 -0.002027 -0.000741 -P 2.92612 17.5533 5.85785 -0.001925 -0.004731 0.000527 -P 5.8404 2.90286 17.55805 0.001687 -0.000286 0.001962 -P 2.90286 5.8404 17.55805 -0.000286 0.001687 0.001962 -P -0.0 -0.0 8.76877 0.0 0.0 0.003661 -P -0.0 8.78064 0.00902 0.0 0.0 -0.000131 -P 8.78064 -0.0 0.00902 0.0 0.0 -0.000131 -P -0.0 -0.0 14.6334 0.0 0.0 0.001068 -P 0.00683 14.63628 0.00155 -0.000172 -9.6e-5 0.001891 -P 14.63628 0.00683 0.00155 -9.6e-5 -0.000172 0.001891 -P -0.0 -0.0 2.92908 0.0 0.0 0.002025 -P 17.55444 2.925 0.00155 0.000172 9.6e-5 0.001891 -P 2.925 17.55444 0.00155 9.6e-5 0.000172 0.001891 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" -In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 -In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 -In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 -In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 -In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 -In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 -In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 -In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 -In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 -In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 -In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 -In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 -In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 -In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 -In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 -In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 -In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 -In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 -In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 -In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 -In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 -In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 -In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 -In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 -In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 -In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 -In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 -In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 -In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 -In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 -In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 -In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 -In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 -In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 -In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 -In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 -In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 -In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 -In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 -In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 -In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 -In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 -In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 -In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 -In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 -In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 -In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 -In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 -In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 -In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 -In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 -In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 -In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 -In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 -In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 -In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 -In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 -In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 -In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 -In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 -In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 -In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 -In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 -In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 -In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 -In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 -In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 -In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 -In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 -In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 -In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 -In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 -In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 -In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 -In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 -In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 -In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 -In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 -In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 -In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 -In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 -In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 -In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 -In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 -In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 -In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 -In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 -In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 -In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 -In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 -In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 -In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 -In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 -In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 -In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 -In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 -In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 -In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 -In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 -In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 -In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 -In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 -In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 -In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 -In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 -In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 -In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 -In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 -In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 -P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 -P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 -P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 -P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 -P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 -P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 -P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 -P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 -P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 -P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 -P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 -P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 -P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 -P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 -P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 -P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 -P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 -P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 -P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 -P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 -P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 -P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 -P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 -P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 -P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 -P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 -P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 -P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 -P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 -P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 -P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 -P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 -P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 -P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 -P 11.70959 2.9263 5.85476 -0.000633 -0.002373 -0.002492 -P 5.85476 11.70959 2.9263 -0.002492 -0.000633 -0.002373 -P 2.9263 11.70959 5.85476 -0.002373 -0.000633 -0.002492 -P 5.85476 2.9263 11.70959 -0.002492 -0.002373 -0.000633 -P 2.9263 5.85476 11.70959 -0.002373 -0.002492 -0.000633 -P 5.84159 5.84159 2.90891 -0.00183 -0.00183 0.001138 -P 5.84159 2.90891 5.84159 -0.00183 0.001138 -0.00183 -P 2.90891 5.84159 5.84159 0.001138 -0.00183 -0.00183 -P 14.66697 14.66697 8.78034 -0.012778 -0.012778 -0.004754 -P 14.66697 8.78034 14.66697 -0.012778 -0.004754 -0.012778 -P 8.78034 14.66697 14.66697 -0.004754 -0.012778 -0.012778 -P 14.6433 8.78726 2.92065 0.005097 -0.004577 -0.004463 -P 14.6433 2.92065 8.78726 0.005097 -0.004463 -0.004577 -P 8.78726 14.6433 2.92065 -0.004577 0.005097 -0.004463 -P 8.78726 2.92065 14.6433 -0.004577 -0.004463 0.005097 -P 2.92065 14.6433 8.78726 -0.004463 0.005097 -0.004577 -P 2.92065 8.78726 14.6433 -0.004463 -0.004577 0.005097 -P 8.7695 2.90238 2.90238 -0.003639 0.002396 0.002396 -P 2.90238 8.7695 2.90238 0.002396 -0.003639 0.002396 -P 2.90238 2.90238 8.7695 0.002396 0.002396 -0.003639 -P 0.00121 11.70968 8.78299 -0.002383 0.000863 0.002387 -P 0.00121 8.78299 11.70968 -0.002383 0.002387 0.000863 -P 11.70968 0.00121 8.78299 0.000863 -0.002383 0.002387 -P 8.78299 0.00121 11.70968 0.002387 -0.002383 0.000863 -P 11.70968 8.78299 0.00121 0.000863 0.002387 -0.002383 -P 8.78299 11.70968 0.00121 0.002387 0.000863 -0.002383 -P 17.56015 8.78122 5.85478 0.000217 0.000474 0.000657 -P 17.56015 5.85478 8.78122 0.000217 0.000657 0.000474 -P 8.78122 17.56015 5.85478 0.000474 0.000217 0.000657 -P 5.85478 17.56015 8.78122 0.000657 0.000217 0.000474 -P 8.78122 5.85478 17.56015 0.000474 0.000657 0.000217 -P 5.85478 8.78122 17.56015 0.000657 0.000474 0.000217 -P 14.64327 14.64327 14.64327 -0.003689 -0.003689 -0.003689 -P 14.63507 14.63507 2.93395 -0.001662 -0.001662 -0.000444 -P 14.63507 2.93395 14.63507 -0.001662 -0.000444 -0.001662 -P 2.93395 14.63507 14.63507 -0.000444 -0.001662 -0.001662 -P 14.63231 2.92757 2.92757 0.001179 -0.002343 -0.002343 -P 2.92757 14.63231 2.92757 -0.002343 0.001179 -0.002343 -P 2.92757 2.92757 14.63231 -0.002343 -0.002343 0.001179 -P 2.92179 2.92179 2.92179 -0.000604 -0.000604 -0.000604 -P 0.01022 14.64344 11.71334 -0.004438 -0.001767 -0.003115 -P 0.01022 11.71334 14.64344 -0.004438 -0.003115 -0.001767 -P 14.64344 0.01022 11.71334 -0.001767 -0.004438 -0.003115 -P 14.64344 11.71334 0.01022 -0.001767 -0.003115 -0.004438 -P 11.71334 0.01022 14.64344 -0.003115 -0.004438 -0.001767 -P 11.71334 14.64344 0.01022 -0.003115 -0.001767 -0.004438 -P 17.56021 14.63365 5.85464 -0.00142 0.002561 -0.000121 -P 14.63365 17.56021 5.85464 0.002561 -0.00142 -0.000121 -P 17.56021 5.85464 14.63365 -0.00142 -0.000121 0.002561 -P 14.63365 5.85464 17.56021 0.002561 -0.000121 -0.00142 -P 0.00219 11.70923 2.93091 -0.000809 -0.000336 -0.000907 -P 5.85464 17.56021 14.63365 -0.000121 -0.00142 0.002561 -P 5.85464 14.63365 17.56021 -0.000121 0.002561 -0.00142 -P 11.70923 0.00219 2.93091 -0.000336 -0.000809 -0.000907 -P 0.00219 2.93091 11.70923 -0.000809 -0.000907 -0.000336 -P 11.70923 2.93091 0.00219 -0.000336 -0.000907 -0.000809 -P 17.55445 5.84981 2.92221 0.002319 -0.003356 -0.001774 -P 2.93091 0.00219 11.70923 -0.000907 -0.000809 -0.000336 -P 17.55445 2.92221 5.84981 0.002319 -0.001774 -0.003356 -P 2.93091 11.70923 0.00219 -0.000907 -0.000336 -0.000809 -P 5.84981 17.55445 2.92221 -0.003356 0.002319 -0.001774 -P 2.92221 17.55445 5.84981 -0.001774 0.002319 -0.003356 -P 5.84981 2.92221 17.55445 -0.003356 -0.001774 0.002319 -P 2.92221 5.84981 17.55445 -0.001774 -0.003356 0.002319 -P 0.00442 0.00442 8.77849 -0.001862 -0.001862 -0.006868 -P 0.00442 8.77849 0.00442 -0.001862 -0.006868 -0.001862 -P 8.77849 0.00442 0.00442 -0.006868 -0.001862 -0.001862 -P 0.00407 0.00407 14.63617 -0.002113 -0.002113 -0.001484 -P 0.00407 14.63617 0.00407 -0.002113 -0.001484 -0.002113 -P 14.63617 0.00407 0.00407 -0.001484 -0.002113 -0.002113 -P 17.56004 17.56004 2.92728 -0.000853 -0.000853 -0.002169 -P 17.56004 2.92728 17.56004 -0.000853 -0.002169 -0.000853 -P 2.92728 17.56004 17.56004 -0.002169 -0.000853 -0.000853 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94040106 stress="-7.13971 0.46679 0.46679 0.46679 -7.13971 0.46679 0.46679 0.46679 -7.13971" pbc="T T T" -In 8.81566 8.81566 8.81566 -0.031344 -0.031344 -0.031344 -In 10.33455 10.33455 10.33455 0.129518 0.129518 0.129518 -In 10.26356 7.20805 7.20805 0.156116 -0.084133 -0.084133 -In 7.20805 10.26356 7.20805 -0.084133 0.156116 -0.084133 -In 7.20805 7.20805 10.26356 -0.084133 -0.084133 0.156116 -In 13.1615 10.25619 7.34119 0.004738 -0.023805 -0.01959 -In 13.1615 7.34119 10.25619 0.004738 -0.01959 -0.023805 -In 10.25619 13.1615 7.34119 -0.023805 0.004738 -0.01959 -In 10.25619 7.34119 13.1615 -0.023805 -0.01959 0.004738 -In 7.34119 13.1615 10.25619 -0.01959 0.004738 -0.023805 -In 7.34119 10.25619 13.1615 -0.01959 -0.023805 0.004738 -In 10.24253 10.24253 4.39265 -0.000566 -0.000566 0.009321 -In 10.24253 4.39265 10.24253 -0.000566 0.009321 -0.000566 -In 4.39265 10.24253 10.24253 0.009321 -0.000566 -0.000566 -In 7.30562 7.30562 4.36598 0.00494 0.00494 0.000987 -In 7.30562 4.36598 7.30562 0.00494 0.000987 0.00494 -In 4.36598 7.30562 7.30562 0.000987 0.00494 0.00494 -In 13.22097 13.22097 10.26274 0.007662 0.007662 0.014231 -In 13.22097 10.26274 13.22097 0.007662 0.014231 0.007662 -In 10.26274 13.22097 13.22097 0.014231 0.007662 0.007662 -In 13.18419 7.3194 4.38079 -5.3e-5 0.013674 0.002012 -In 13.18419 4.38079 7.3194 -5.3e-5 0.002012 0.013674 -In 7.3194 13.18419 4.38079 0.013674 -5.3e-5 0.002012 -In 4.38079 13.18419 7.3194 0.002012 -5.3e-5 0.013674 -In 7.3194 4.38079 13.18419 0.013674 0.002012 -5.3e-5 -In 4.38079 7.3194 13.18419 0.002012 0.013674 -5.3e-5 -In 10.25057 4.3483 4.3483 0.002378 0.000818 0.000818 -In 4.3483 10.25057 4.3483 0.000818 0.002378 0.000818 -In 4.3483 4.3483 10.25057 0.000818 0.000818 0.002378 -In 16.09748 10.25227 10.25227 0.005119 -0.003691 -0.003691 -In 10.25227 16.09748 10.25227 -0.003691 0.005119 -0.003691 -In 10.25227 10.25227 16.09748 -0.003691 -0.003691 0.005119 -In 16.09542 7.32242 7.32242 -0.001137 -0.003806 -0.003806 -In 13.1704 13.1704 4.39696 -0.000308 -0.000308 -0.003576 -In 13.1704 4.39696 13.1704 -0.000308 -0.003576 -0.000308 -In 7.32242 16.09542 7.32242 -0.003806 -0.001137 -0.003806 -In 7.32242 7.32242 16.09542 -0.003806 -0.003806 -0.001137 -In 4.39696 13.1704 13.1704 -0.003576 -0.000308 -0.000308 -In 10.24506 7.31832 1.46198 0.000486 -0.001602 0.002308 -In 7.31832 10.24506 1.46198 -0.001602 0.000486 0.002308 -In 10.24506 1.46198 7.31832 0.000486 0.002308 -0.001602 -In 7.31832 1.46198 10.24506 -0.001602 0.002308 0.000486 -In 1.46198 10.24506 7.31832 0.002308 0.000486 -0.001602 -In 1.46198 7.31832 10.24506 0.002308 -0.001602 0.000486 -In 4.38404 4.38404 4.38404 -0.000632 -0.000632 -0.000632 -In 16.09749 13.1717 7.31989 0.003862 -0.001931 -0.002706 -In 13.1717 16.09749 7.31989 -0.001931 0.003862 -0.002706 -In 16.09749 7.31989 13.1717 0.003862 -0.002706 -0.001931 -In 13.1717 7.31989 16.09749 -0.001931 -0.002706 0.003862 -In 7.31989 16.09749 13.1717 -0.002706 0.003862 -0.001931 -In 7.31989 13.1717 16.09749 -0.002706 -0.001931 0.003862 -In 16.09756 10.24833 4.39504 -0.001627 -0.004254 -0.003944 -In 16.09756 4.39504 10.24833 -0.001627 -0.003944 -0.004254 -In 10.24833 16.09756 4.39504 -0.004254 -0.001627 -0.003944 -In 10.24833 4.39504 16.09756 -0.004254 -0.003944 -0.001627 -In 4.39504 16.09756 10.24833 -0.003944 -0.001627 -0.004254 -In 4.39504 10.24833 16.09756 -0.003944 -0.004254 -0.001627 -In 13.17224 10.24796 1.46373 0.002657 -0.00177 0.004009 -In 10.24796 13.17224 1.46373 -0.00177 0.002657 0.004009 -In 13.17224 1.46373 10.24796 0.002657 0.004009 -0.00177 -In 10.24796 1.46373 13.17224 -0.00177 0.004009 0.002657 -In 1.46373 13.17224 10.24796 0.004009 0.002657 -0.00177 -In 1.46373 10.24796 13.17224 0.004009 -0.00177 0.002657 -In 7.31422 4.38512 1.45156 0.001237 -0.000808 -0.000333 -In 7.31422 1.45156 4.38512 0.001237 -0.000333 -0.000808 -In 4.38512 7.31422 1.45156 -0.000808 0.001237 -0.000333 -In 4.38512 1.45156 7.31422 -0.000808 -0.000333 0.001237 -In 1.45156 7.31422 4.38512 -0.000333 0.001237 -0.000808 -In 1.45156 4.38512 7.31422 -0.000333 -0.000808 0.001237 -In 16.1146 13.18375 13.18375 0.00088 0.003931 0.003931 -In 13.18375 16.1146 13.18375 0.003931 0.00088 0.003931 -In 13.18375 13.18375 16.1146 0.003931 0.003931 0.00088 -In 16.09485 4.38929 4.38929 -0.001129 0.002802 0.002802 -In 4.38929 16.09485 4.38929 0.002802 -0.001129 0.002802 -In 4.38929 4.38929 16.09485 0.002802 0.002802 -0.001129 -In 13.17419 4.39253 1.46251 -0.001207 0.000373 0.002821 -In 13.17419 1.46251 4.39253 -0.001207 0.002821 0.000373 -In 4.39253 13.17419 1.46251 0.000373 -0.001207 0.002821 -In 1.46251 13.17419 4.39253 0.002821 -0.001207 0.000373 -In 4.39253 1.46251 13.17419 0.000373 0.002821 -0.001207 -In 1.46251 4.39253 13.17419 0.002821 0.000373 -0.001207 -In 16.11586 16.11586 10.25326 0.000201 0.000201 0.004375 -In 16.11586 10.25326 16.11586 0.000201 0.004375 0.000201 -In 10.25326 16.11586 16.11586 0.004375 0.000201 0.000201 -In 16.09781 7.31613 1.45942 -0.000551 0.005367 0.002499 -In 16.09781 1.45942 7.31613 -0.000551 0.002499 0.005367 -In 7.31613 16.09781 1.45942 0.005367 -0.000551 0.002499 -In 1.45942 16.09781 7.31613 0.002499 -0.000551 0.005367 -In 7.31613 1.45942 16.09781 0.005367 0.002499 -0.000551 -In 1.45942 7.31613 16.09781 0.002499 0.005367 -0.000551 -In 10.25022 1.45581 1.45581 0.000656 -0.000535 -0.000535 -In 1.45581 10.25022 1.45581 -0.000535 0.000656 -0.000535 -In 1.45581 1.45581 10.25022 -0.000535 -0.000535 0.000656 -In 16.09829 16.09829 4.39325 0.001035 0.001035 -0.000219 -In 16.09829 4.39325 16.09829 0.001035 -0.000219 0.001035 -In 16.10234 13.17659 1.47231 0.001152 0.001123 -0.000861 -In 4.39325 16.09829 16.09829 -0.000219 0.001035 0.001035 -In 13.17659 16.10234 1.47231 0.001123 0.001152 -0.000861 -In 16.10234 1.47231 13.17659 0.001152 -0.000861 0.001123 -In 13.17659 1.47231 16.10234 0.001123 -0.000861 0.001152 -In 1.47231 16.10234 13.17659 -0.000861 0.001152 0.001123 -In 1.47231 13.17659 16.10234 -0.000861 0.001123 0.001152 -In 4.38888 1.46122 1.46122 0.001583 0.000668 0.000668 -In 1.46122 4.38888 1.46122 0.000668 0.001583 0.000668 -In 1.46122 1.46122 4.38888 0.000668 0.000668 0.001583 -In 16.1045 16.1045 16.1045 0.001556 0.001556 0.001556 -In 16.09894 1.4656 1.4656 0.000827 0.001229 0.001229 -In 1.4656 16.09894 1.4656 0.001229 0.000827 0.001229 -In 1.4656 1.4656 16.09894 0.001229 0.001229 0.000827 -P 11.76717 11.76717 8.81763 0.004438 0.004438 -0.037545 -P 11.76717 8.81763 11.76717 0.004438 -0.037545 0.004438 -P 8.81763 11.76717 11.76717 -0.037545 0.004438 0.004438 -P 11.72031 8.78184 5.84826 0.025446 -0.007118 -0.029785 -P 11.72031 5.84826 8.78184 0.025446 -0.029785 -0.007118 -P 8.78184 11.72031 5.84826 -0.007118 0.025446 -0.029785 -P 8.78184 5.84826 11.72031 -0.007118 -0.029785 0.025446 -P 5.84826 11.72031 8.78184 -0.029785 0.025446 -0.007118 -P 5.84826 8.78184 11.72031 -0.029785 -0.007118 0.025446 -P 8.75632 5.7878 5.7878 -0.010174 -0.009276 -0.009276 -P 5.7878 8.75632 5.7878 -0.009276 -0.010174 -0.009276 -P 5.7878 5.7878 8.75632 -0.009276 -0.009276 -0.010174 -P 14.63598 8.78715 8.78715 -0.002645 0.003143 0.003143 -P 8.78715 14.63598 8.78715 0.003143 -0.002645 0.003143 -P 8.78715 8.78715 14.63598 0.003143 0.003143 -0.002645 -P 8.77965 8.77965 2.92598 0.002018 0.002018 0.001879 -P 8.77965 2.92598 8.77965 0.002018 0.001879 0.002018 -P 2.92598 8.77965 8.77965 0.001879 0.002018 0.002018 -P 14.65326 11.72455 11.72455 -0.004225 -0.005507 -0.005507 -P 11.72455 14.65326 11.72455 -0.005507 -0.004225 -0.005507 -P 11.72455 11.72455 14.65326 -0.005507 -0.005507 -0.004225 -P 14.6313 11.70546 5.86033 -0.0032 0.003198 0.004205 -P 11.70546 14.6313 5.86033 0.003198 -0.0032 0.004205 -P 14.6313 5.86033 11.70546 -0.0032 0.004205 0.003198 -P 11.70546 5.86033 14.6313 0.003198 0.004205 -0.0032 -P 5.86033 14.6313 11.70546 0.004205 -0.0032 0.003198 -P 5.86033 11.70546 14.6313 0.004205 0.003198 -0.0032 -P 14.63582 5.85602 5.85602 -0.001344 -0.001798 -0.001798 -P 11.70828 11.70828 2.92904 -0.000969 -0.000969 0.00203 -P 11.70828 2.92904 11.70828 -0.000969 0.00203 -0.000969 -P 5.85602 14.63582 5.85602 -0.001798 -0.001344 -0.001798 -P 5.85602 5.85602 14.63582 -0.001798 -0.001798 -0.001344 -P 2.92904 11.70828 11.70828 0.00203 -0.000969 -0.000969 -P 11.70955 5.85464 2.92618 0.001909 0.001258 0.000615 -P 11.70955 2.92618 5.85464 0.001909 0.000615 0.001258 -P 5.85464 11.70955 2.92618 0.001258 0.001909 0.000615 -P 2.92618 11.70955 5.85464 0.000615 0.001909 0.001258 -P 5.85464 2.92618 11.70955 0.001258 0.000615 0.001909 -P 2.92618 5.85464 11.70955 0.000615 0.001258 0.001909 -P 5.8415 5.8415 2.90896 0.0014 0.0014 0.003782 -P 5.8415 2.90896 5.8415 0.0014 0.003782 0.0014 -P 2.90896 5.8415 5.8415 0.003782 0.0014 0.0014 -P 14.66635 14.66635 8.78011 -0.008214 -0.008214 -0.002791 -P 14.66635 8.78011 14.66635 -0.008214 -0.002791 -0.008214 -P 8.78011 14.66635 14.66635 -0.002791 -0.008214 -0.008214 -P 14.64355 8.78704 2.92043 0.002948 -0.004118 -0.003978 -P 14.64355 2.92043 8.78704 0.002948 -0.003978 -0.004118 -P 8.78704 14.64355 2.92043 -0.004118 0.002948 -0.003978 -P 8.78704 2.92043 14.64355 -0.004118 -0.003978 0.002948 -P 2.92043 14.64355 8.78704 -0.003978 0.002948 -0.004118 -P 2.92043 8.78704 14.64355 -0.003978 -0.004118 0.002948 -P 8.76933 2.90249 2.90249 0.000526 0.001238 0.001238 -P 2.90249 8.76933 2.90249 0.001238 0.000526 0.001238 -P 2.90249 2.90249 8.76933 0.001238 0.001238 0.000526 -P 0.0011 11.70973 8.7831 -0.000536 0.000298 0.001787 -P 0.0011 8.7831 11.70973 -0.000536 0.001787 0.000298 -P 11.70973 0.0011 8.7831 0.000298 -0.000536 0.001787 -P 8.7831 0.0011 11.70973 0.001787 -0.000536 0.000298 -P 11.70973 8.7831 0.0011 0.000298 0.001787 -0.000536 -P 8.7831 11.70973 0.0011 0.001787 0.000298 -0.000536 -P 17.56016 8.78124 5.85481 -0.000444 0.001156 0.001572 -P 17.56016 5.85481 8.78124 -0.000444 0.001572 0.001156 -P 8.78124 17.56016 5.85481 0.001156 -0.000444 0.001572 -P 5.85481 17.56016 8.78124 0.001572 -0.000444 0.001156 -P 8.78124 5.85481 17.56016 0.001156 0.001572 -0.000444 -P 5.85481 8.78124 17.56016 0.001572 0.001156 -0.000444 -P 14.64309 14.64309 14.64309 -0.002224 -0.002224 -0.002224 -P 14.63499 14.63499 2.93392 -0.001024 -0.001024 -0.000522 -P 14.63499 2.93392 14.63499 -0.001024 -0.000522 -0.001024 -P 2.93392 14.63499 14.63499 -0.000522 -0.001024 -0.001024 -P 14.63236 2.92746 2.92746 0.000719 -0.000397 -0.000397 -P 2.92746 14.63236 2.92746 -0.000397 0.000719 -0.000397 -P 2.92746 2.92746 14.63236 -0.000397 -0.000397 0.000719 -P 2.92176 2.92176 2.92176 -7.1e-5 -7.1e-5 -7.1e-5 -P 0.01 14.64336 11.71319 -0.002544 -0.003661 -0.000605 -P 0.01 11.71319 14.64336 -0.002544 -0.000605 -0.003661 -P 14.64336 0.01 11.71319 -0.003661 -0.002544 -0.000605 -P 14.64336 11.71319 0.01 -0.003661 -0.000605 -0.002544 -P 11.71319 0.01 14.64336 -0.000605 -0.002544 -0.003661 -P 11.71319 14.64336 0.01 -0.000605 -0.003661 -0.002544 -P 17.56014 14.63377 5.85463 0.000129 0.000618 2.2e-5 -P 14.63377 17.56014 5.85463 0.000618 0.000129 2.2e-5 -P 17.56014 5.85463 14.63377 0.000129 2.2e-5 0.000618 -P 14.63377 5.85463 17.56014 0.000618 2.2e-5 0.000129 -P 0.00216 11.70922 2.93087 -0.001419 0.000898 0.000687 -P 5.85463 17.56014 14.63377 2.2e-5 0.000129 0.000618 -P 5.85463 14.63377 17.56014 2.2e-5 0.000618 0.000129 -P 11.70922 0.00216 2.93087 0.000898 -0.001419 0.000687 -P 0.00216 2.93087 11.70922 -0.001419 0.000687 0.000898 -P 11.70922 2.93087 0.00216 0.000898 0.000687 -0.001419 -P 17.55456 5.84965 2.92213 0.000518 -0.001227 -0.000242 -P 2.93087 0.00216 11.70922 0.000687 -0.001419 0.000898 -P 17.55456 2.92213 5.84965 0.000518 -0.000242 -0.001227 -P 2.93087 11.70922 0.00216 0.000687 0.000898 -0.001419 -P 5.84965 17.55456 2.92213 -0.001227 0.000518 -0.000242 -P 2.92213 17.55456 5.84965 -0.000242 0.000518 -0.001227 -P 5.84965 2.92213 17.55456 -0.001227 -0.000242 0.000518 -P 2.92213 5.84965 17.55456 -0.000242 -0.001227 0.000518 -P 0.00433 0.00433 8.77816 -0.002344 -0.002344 -0.00261 -P 0.00433 8.77816 0.00433 -0.002344 -0.00261 -0.002344 -P 8.77816 0.00433 0.00433 -0.00261 -0.002344 -0.002344 -P 0.00397 0.00397 14.6361 -0.001111 -0.001111 -6.1e-5 -P 0.00397 14.6361 0.00397 -0.001111 -6.1e-5 -0.001111 -P 14.6361 0.00397 0.00397 -6.1e-5 -0.001111 -0.001111 -P 17.56 17.56 2.92718 -8.8e-5 -8.8e-5 -0.001063 -P 17.56 2.92718 17.56 -8.8e-5 -0.001063 -8.8e-5 -P 2.92718 17.56 17.56 -0.001063 -8.8e-5 -8.8e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94231334 stress="-7.14061 0.34006 0.34006 0.34006 -7.14061 0.34006 0.34006 0.34006 -7.14061" pbc="T T T" -In 8.80725 8.80725 8.80725 0.079307 0.079307 0.079307 -In 10.34944 10.34944 10.34944 -0.046117 -0.046117 -0.046117 -In 10.27001 7.20327 7.20327 0.132049 -0.041188 -0.041188 -In 7.20327 10.27001 7.20327 -0.041188 0.132049 -0.041188 -In 7.20327 7.20327 10.27001 -0.041188 -0.041188 0.132049 -In 13.16148 10.25568 7.34039 0.009057 -0.031427 -0.017812 -In 13.16148 7.34039 10.25568 0.009057 -0.017812 -0.031427 -In 10.25568 13.16148 7.34039 -0.031427 0.009057 -0.017812 -In 10.25568 7.34039 13.16148 -0.031427 -0.017812 0.009057 -In 7.34039 13.16148 10.25568 -0.017812 0.009057 -0.031427 -In 7.34039 10.25568 13.16148 -0.017812 -0.031427 0.009057 -In 10.24267 10.24267 4.39312 -0.003742 -0.003742 0.006251 -In 10.24267 4.39312 10.24267 -0.003742 0.006251 -0.003742 -In 4.39312 10.24267 10.24267 0.006251 -0.003742 -0.003742 -In 7.30578 7.30578 4.36624 0.004929 0.004929 -0.003995 -In 7.30578 4.36624 7.30578 0.004929 -0.003995 0.004929 -In 4.36624 7.30578 7.30578 -0.003995 0.004929 0.004929 -In 13.22147 13.22147 10.26389 0.004145 0.004145 0.002674 -In 13.22147 10.26389 13.22147 0.004145 0.002674 0.004145 -In 10.26389 13.22147 13.22147 0.002674 0.004145 0.004145 -In 13.18381 7.31998 4.38119 0.007667 0.011869 -0.004607 -In 13.18381 4.38119 7.31998 0.007667 -0.004607 0.011869 -In 7.31998 13.18381 4.38119 0.011869 0.007667 -0.004607 -In 4.38119 13.18381 7.31998 -0.004607 0.007667 0.011869 -In 7.31998 4.38119 13.18381 0.011869 -0.004607 0.007667 -In 4.38119 7.31998 13.18381 -0.004607 0.011869 0.007667 -In 10.25097 4.34837 4.34837 -0.00412 -0.000161 -0.000161 -In 4.34837 10.25097 4.34837 -0.000161 -0.00412 -0.000161 -In 4.34837 4.34837 10.25097 -0.000161 -0.000161 -0.00412 -In 16.0976 10.25211 10.25211 0.006577 -0.003184 -0.003184 -In 10.25211 16.0976 10.25211 -0.003184 0.006577 -0.003184 -In 10.25211 10.25211 16.0976 -0.003184 -0.003184 0.006577 -In 16.09538 7.32224 7.32224 -0.000946 -0.003132 -0.003132 -In 13.17034 13.17034 4.39683 0.000621 0.000621 -0.003642 -In 13.17034 4.39683 13.17034 0.000621 -0.003642 0.000621 -In 7.32224 16.09538 7.32224 -0.003132 -0.000946 -0.003132 -In 7.32224 7.32224 16.09538 -0.003132 -0.003132 -0.000946 -In 4.39683 13.17034 13.17034 -0.003642 0.000621 0.000621 -In 10.24508 7.31826 1.46212 0.000317 -0.00152 0.001202 -In 7.31826 10.24508 1.46212 -0.00152 0.000317 0.001202 -In 10.24508 1.46212 7.31826 0.000317 0.001202 -0.00152 -In 7.31826 1.46212 10.24508 -0.00152 0.001202 0.000317 -In 1.46212 10.24508 7.31826 0.001202 0.000317 -0.00152 -In 1.46212 7.31826 10.24508 0.001202 -0.00152 0.000317 -In 4.38409 4.38409 4.38409 -0.002132 -0.002132 -0.002132 -In 16.09754 13.17151 7.31971 0.005773 0.000552 -0.001184 -In 13.17151 16.09754 7.31971 0.000552 0.005773 -0.001184 -In 16.09754 7.31971 13.17151 0.005773 -0.001184 0.000552 -In 13.17151 7.31971 16.09754 0.000552 -0.001184 0.005773 -In 7.31971 16.09754 13.17151 -0.001184 0.005773 0.000552 -In 7.31971 13.17151 16.09754 -0.001184 0.000552 0.005773 -In 16.09752 10.2482 4.3949 -0.001954 -0.004819 -0.004052 -In 16.09752 4.3949 10.2482 -0.001954 -0.004052 -0.004819 -In 10.2482 16.09752 4.3949 -0.004819 -0.001954 -0.004052 -In 10.2482 4.3949 16.09752 -0.004819 -0.004052 -0.001954 -In 4.3949 16.09752 10.2482 -0.004052 -0.001954 -0.004819 -In 4.3949 10.2482 16.09752 -0.004052 -0.004819 -0.001954 -In 13.17227 10.24795 1.46388 0.0041 -0.002938 0.003941 -In 10.24795 13.17227 1.46388 -0.002938 0.0041 0.003941 -In 13.17227 1.46388 10.24795 0.0041 0.003941 -0.002938 -In 10.24795 1.46388 13.17227 -0.002938 0.003941 0.0041 -In 1.46388 13.17227 10.24795 0.003941 0.0041 -0.002938 -In 1.46388 10.24795 13.17227 0.003941 -0.002938 0.0041 -In 7.31431 4.38516 1.45157 0.000212 -0.002197 -0.000847 -In 7.31431 1.45157 4.38516 0.000212 -0.000847 -0.002197 -In 4.38516 7.31431 1.45157 -0.002197 0.000212 -0.000847 -In 4.38516 1.45157 7.31431 -0.002197 -0.000847 0.000212 -In 1.45157 7.31431 4.38516 -0.000847 0.000212 -0.002197 -In 1.45157 4.38516 7.31431 -0.000847 -0.002197 0.000212 -In 16.11458 13.18392 13.18392 0.002091 0.003613 0.003613 -In 13.18392 16.11458 13.18392 0.003613 0.002091 0.003613 -In 13.18392 13.18392 16.11458 0.003613 0.003613 0.002091 -In 16.09471 4.3895 4.3895 0.000899 0.000686 0.000686 -In 4.3895 16.09471 4.3895 0.000686 0.000899 0.000686 -In 4.3895 4.3895 16.09471 0.000686 0.000686 0.000899 -In 13.17406 4.39256 1.4627 0.000453 -4.8e-5 0.00097 -In 13.17406 1.4627 4.39256 0.000453 0.00097 -4.8e-5 -In 4.39256 13.17406 1.4627 -4.8e-5 0.000453 0.00097 -In 1.4627 13.17406 4.39256 0.00097 0.000453 -4.8e-5 -In 4.39256 1.4627 13.17406 -4.8e-5 0.00097 0.000453 -In 1.4627 4.39256 13.17406 0.00097 -4.8e-5 0.000453 -In 16.11592 16.11592 10.25372 -0.000473 -0.000473 -0.001559 -In 16.11592 10.25372 16.11592 -0.000473 -0.001559 -0.000473 -In 10.25372 16.11592 16.11592 -0.001559 -0.000473 -0.000473 -In 16.09772 7.31639 1.45956 0.000955 0.004383 0.001675 -In 16.09772 1.45956 7.31639 0.000955 0.001675 0.004383 -In 7.31639 16.09772 1.45956 0.004383 0.000955 0.001675 -In 1.45956 16.09772 7.31639 0.001675 0.000955 0.004383 -In 7.31639 1.45956 16.09772 0.004383 0.001675 0.000955 -In 1.45956 7.31639 16.09772 0.001675 0.004383 0.000955 -In 10.25044 1.45582 1.45582 -0.003589 -0.001111 -0.001111 -In 1.45582 10.25044 1.45582 -0.001111 -0.003589 -0.001111 -In 1.45582 1.45582 10.25044 -0.001111 -0.001111 -0.003589 -In 16.09835 16.09835 4.39328 0.000617 0.000617 -0.000879 -In 16.09835 4.39328 16.09835 0.000617 -0.000879 0.000617 -In 16.10243 13.17665 1.47228 9.6e-5 0.000662 -0.000778 -In 4.39328 16.09835 16.09835 -0.000879 0.000617 0.000617 -In 13.17665 16.10243 1.47228 0.000662 9.6e-5 -0.000778 -In 16.10243 1.47228 13.17665 9.6e-5 -0.000778 0.000662 -In 13.17665 1.47228 16.10243 0.000662 -0.000778 9.6e-5 -In 1.47228 16.10243 13.17665 -0.000778 9.6e-5 0.000662 -In 1.47228 13.17665 16.10243 -0.000778 0.000662 9.6e-5 -In 4.38901 1.46125 1.46125 -8.7e-5 0.000455 0.000455 -In 1.46125 4.38901 1.46125 0.000455 -8.7e-5 0.000455 -In 1.46125 1.46125 4.38901 0.000455 0.000455 -8.7e-5 -In 16.10458 16.10458 16.10458 0.00095 0.00095 0.00095 -In 16.09898 1.46569 1.46569 0.000712 0.000333 0.000333 -In 1.46569 16.09898 1.46569 0.000333 0.000712 0.000333 -In 1.46569 1.46569 16.09898 0.000333 0.000333 0.000712 -P 11.7656 11.7656 8.81726 0.036611 0.036611 -0.058349 -P 11.7656 8.81726 11.7656 0.036611 -0.058349 0.036611 -P 8.81726 11.7656 11.7656 -0.058349 0.036611 0.036611 -P 11.72078 8.78117 5.84773 0.035025 0.001402 -0.041056 -P 11.72078 5.84773 8.78117 0.035025 -0.041056 0.001402 -P 8.78117 11.72078 5.84773 0.001402 0.035025 -0.041056 -P 8.78117 5.84773 11.72078 0.001402 -0.041056 0.035025 -P 5.84773 11.72078 8.78117 -0.041056 0.035025 0.001402 -P 5.84773 8.78117 11.72078 -0.041056 0.001402 0.035025 -P 8.75598 5.78802 5.78802 -0.010458 -0.019731 -0.019731 -P 5.78802 8.75598 5.78802 -0.019731 -0.010458 -0.019731 -P 5.78802 5.78802 8.75598 -0.019731 -0.019731 -0.010458 -P 14.63601 8.78737 8.78737 -0.005292 0.00114 0.00114 -P 8.78737 14.63601 8.78737 0.00114 -0.005292 0.00114 -P 8.78737 8.78737 14.63601 0.00114 0.00114 -0.005292 -P 8.77964 8.77964 2.92591 0.003682 0.003682 0.004539 -P 8.77964 2.92591 8.77964 0.003682 0.004539 0.003682 -P 2.92591 8.77964 8.77964 0.004539 0.003682 0.003682 -P 14.6529 11.72437 11.72437 7.0e-6 -0.005705 -0.005705 -P 11.72437 14.6529 11.72437 -0.005705 7.0e-6 -0.005705 -P 11.72437 11.72437 14.6529 -0.005705 -0.005705 7.0e-6 -P 14.63134 11.70567 5.86058 -0.00644 0.001395 0.00243 -P 11.70567 14.63134 5.86058 0.001395 -0.00644 0.00243 -P 14.63134 5.86058 11.70567 -0.00644 0.00243 0.001395 -P 11.70567 5.86058 14.63134 0.001395 0.00243 -0.00644 -P 5.86058 14.63134 11.70567 0.00243 -0.00644 0.001395 -P 5.86058 11.70567 14.63134 0.00243 0.001395 -0.00644 -P 14.63604 5.85591 5.85591 -0.006852 -0.000733 -0.000733 -P 11.70831 11.70831 2.92902 -0.002088 -0.002088 0.003677 -P 11.70831 2.92902 11.70831 -0.002088 0.003677 -0.002088 -P 5.85591 14.63604 5.85591 -0.000733 -0.006852 -0.000733 -P 5.85591 5.85591 14.63604 -0.000733 -0.000733 -0.006852 -P 2.92902 11.70831 11.70831 0.003677 -0.002088 -0.002088 -P 11.70953 5.85456 2.9261 0.003724 0.003875 0.002614 -P 11.70953 2.9261 5.85456 0.003724 0.002614 0.003875 -P 5.85456 11.70953 2.9261 0.003875 0.003724 0.002614 -P 2.9261 11.70953 5.85456 0.002614 0.003724 0.003875 -P 5.85456 2.9261 11.70953 0.003875 0.002614 0.003724 -P 2.9261 5.85456 11.70953 0.002614 0.003875 0.003724 -P 5.84144 5.84144 2.909 0.003725 0.003725 0.005703 -P 5.84144 2.909 5.84144 0.003725 0.005703 0.003725 -P 2.909 5.84144 5.84144 0.005703 0.003725 0.003725 -P 14.66592 14.66592 8.77995 -0.005794 -0.005794 -0.001639 -P 14.66592 8.77995 14.66592 -0.005794 -0.001639 -0.005794 -P 8.77995 14.66592 14.66592 -0.001639 -0.005794 -0.005794 -P 14.64372 8.78688 2.92028 0.001756 -0.00391 -0.003992 -P 14.64372 2.92028 8.78688 0.001756 -0.003992 -0.00391 -P 8.78688 14.64372 2.92028 -0.00391 0.001756 -0.003992 -P 8.78688 2.92028 14.64372 -0.00391 -0.003992 0.001756 -P 2.92028 14.64372 8.78688 -0.003992 0.001756 -0.00391 -P 2.92028 8.78688 14.64372 -0.003992 -0.00391 0.001756 -P 8.76921 2.90257 2.90257 0.00344 0.000457 0.000457 -P 2.90257 8.76921 2.90257 0.000457 0.00344 0.000457 -P 2.90257 2.90257 8.76921 0.000457 0.000457 0.00344 -P 0.00102 11.70975 8.78318 0.000608 -4.4e-5 0.001479 -P 0.00102 8.78318 11.70975 0.000608 0.001479 -4.4e-5 -P 11.70975 0.00102 8.78318 -4.4e-5 0.000608 0.001479 -P 8.78318 0.00102 11.70975 0.001479 0.000608 -4.4e-5 -P 11.70975 8.78318 0.00102 -4.4e-5 0.001479 0.000608 -P 8.78318 11.70975 0.00102 0.001479 -4.4e-5 0.000608 -P 17.56017 8.78126 5.85483 -0.000957 0.001749 0.002332 -P 17.56017 5.85483 8.78126 -0.000957 0.002332 0.001749 -P 8.78126 17.56017 5.85483 0.001749 -0.000957 0.002332 -P 5.85483 17.56017 8.78126 0.002332 -0.000957 0.001749 -P 8.78126 5.85483 17.56017 0.001749 0.002332 -0.000957 -P 5.85483 8.78126 17.56017 0.002332 0.001749 -0.000957 -P 14.64296 14.64296 14.64296 -0.001308 -0.001308 -0.001308 -P 14.63494 14.63494 2.93391 -0.000598 -0.000598 -0.00055 -P 14.63494 2.93391 14.63494 -0.000598 -0.00055 -0.000598 -P 2.93391 14.63494 14.63494 -0.00055 -0.000598 -0.000598 -P 14.6324 2.92738 2.92738 0.00046 0.000942 0.000942 -P 2.92738 14.6324 2.92738 0.000942 0.00046 0.000942 -P 2.92738 2.92738 14.6324 0.000942 0.000942 0.00046 -P 2.92174 2.92174 2.92174 0.000317 0.000317 0.000317 -P 0.00985 14.6433 11.71308 -0.001418 -0.005124 0.00113 -P 0.00985 11.71308 14.6433 -0.001418 0.00113 -0.005124 -P 14.6433 0.00985 11.71308 -0.005124 -0.001418 0.00113 -P 14.6433 11.71308 0.00985 -0.005124 0.00113 -0.001418 -P 11.71308 0.00985 14.6433 0.00113 -0.001418 -0.005124 -P 11.71308 14.6433 0.00985 0.00113 -0.005124 -0.001418 -P 17.56009 14.63386 5.85463 0.001078 -0.000693 0.000201 -P 14.63386 17.56009 5.85463 -0.000693 0.001078 0.000201 -P 17.56009 5.85463 14.63386 0.001078 0.000201 -0.000693 -P 14.63386 5.85463 17.56009 -0.000693 0.000201 0.001078 -P 0.00213 11.70921 2.93084 -0.001931 0.001881 0.00187 -P 5.85463 17.56009 14.63386 0.000201 0.001078 -0.000693 -P 5.85463 14.63386 17.56009 0.000201 -0.000693 0.001078 -P 11.70921 0.00213 2.93084 0.001881 -0.001931 0.00187 -P 0.00213 2.93084 11.70921 -0.001931 0.00187 0.001881 -P 11.70921 2.93084 0.00213 0.001881 0.00187 -0.001931 -P 17.55464 5.84953 2.92207 -0.000673 0.000245 0.000807 -P 2.93084 0.00213 11.70921 0.00187 -0.001931 0.001881 -P 17.55464 2.92207 5.84953 -0.000673 0.000807 0.000245 -P 2.93084 11.70921 0.00213 0.00187 0.001881 -0.001931 -P 5.84953 17.55464 2.92207 0.000245 -0.000673 0.000807 -P 2.92207 17.55464 5.84953 0.000807 -0.000673 0.000245 -P 5.84953 2.92207 17.55464 0.000245 0.000807 -0.000673 -P 2.92207 5.84953 17.55464 0.000807 0.000245 -0.000673 -P 0.00426 0.00426 8.77793 -0.002903 -0.002903 0.000232 -P 0.00426 8.77793 0.00426 -0.002903 0.000232 -0.002903 -P 8.77793 0.00426 0.00426 0.000232 -0.002903 -0.002903 -P 0.0039 0.0039 14.63605 -0.00043 -0.00043 0.000942 -P 0.0039 14.63605 0.0039 -0.00043 0.000942 -0.00043 -P 14.63605 0.0039 0.0039 0.000942 -0.00043 -0.00043 -P 17.55997 17.55997 2.9271 0.00044 0.00044 -0.000284 -P 17.55997 2.9271 17.55997 0.00044 -0.000284 0.00044 -P 2.9271 17.55997 17.55997 -0.000284 0.00044 0.00044 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94806815 stress="-7.14016 0.32773 0.32773 0.32773 -7.14016 0.32773 0.32773 0.32773 -7.14016" pbc="T T T" -In 8.80973 8.80973 8.80973 0.031766 0.031766 0.031766 -In 10.35025 10.35025 10.35025 -0.025607 -0.025607 -0.025607 -In 10.27872 7.19992 7.19992 0.066936 -0.017644 -0.017644 -In 7.19992 10.27872 7.19992 -0.017644 0.066936 -0.017644 -In 7.19992 7.19992 10.27872 -0.017644 -0.017644 0.066936 -In 13.16198 10.25383 7.33922 0.01015 -0.017712 -0.012815 -In 13.16198 7.33922 10.25383 0.01015 -0.012815 -0.017712 -In 10.25383 13.16198 7.33922 -0.017712 0.01015 -0.012815 -In 10.25383 7.33922 13.16198 -0.017712 -0.012815 0.01015 -In 7.33922 13.16198 10.25383 -0.012815 0.01015 -0.017712 -In 7.33922 10.25383 13.16198 -0.012815 -0.017712 0.01015 -In 10.24249 10.24249 4.39358 -0.003048 -0.003048 -0.001338 -In 10.24249 4.39358 10.24249 -0.003048 -0.001338 -0.003048 -In 4.39358 10.24249 10.24249 -0.001338 -0.003048 -0.003048 -In 7.30609 7.30609 4.36608 0.004541 0.004541 -0.003094 -In 7.30609 4.36608 7.30609 0.004541 -0.003094 0.004541 -In 4.36608 7.30609 7.30609 -0.003094 0.004541 0.004541 -In 13.22181 13.22181 10.26429 -9.5e-5 -9.5e-5 -0.00257 -In 13.22181 10.26429 13.22181 -9.5e-5 -0.00257 -9.5e-5 -In 10.26429 13.22181 13.22181 -0.00257 -9.5e-5 -9.5e-5 -In 13.18415 7.32077 4.38103 0.015424 -0.001325 -0.015028 -In 13.18415 4.38103 7.32077 0.015424 -0.015028 -0.001325 -In 7.32077 13.18415 4.38103 -0.001325 0.015424 -0.015028 -In 4.38103 13.18415 7.32077 -0.015028 0.015424 -0.001325 -In 7.32077 4.38103 13.18415 -0.001325 -0.015028 0.015424 -In 4.38103 7.32077 13.18415 -0.015028 -0.001325 0.015424 -In 10.25083 4.34838 4.34838 -0.000756 -0.002587 -0.002587 -In 4.34838 10.25083 4.34838 -0.002587 -0.000756 -0.002587 -In 4.34838 4.34838 10.25083 -0.002587 -0.002587 -0.000756 -In 16.09799 10.2519 10.2519 0.004253 -0.001461 -0.001461 -In 10.2519 16.09799 10.2519 -0.001461 0.004253 -0.001461 -In 10.2519 10.2519 16.09799 -0.001461 -0.001461 0.004253 -In 16.09531 7.32203 7.32203 -0.001577 -0.001708 -0.001708 -In 13.17036 13.17036 4.3966 0.00035 0.00035 -0.001568 -In 13.17036 4.3966 13.17036 0.00035 -0.001568 0.00035 -In 7.32203 16.09531 7.32203 -0.001708 -0.001577 -0.001708 -In 7.32203 7.32203 16.09531 -0.001708 -0.001708 -0.001577 -In 4.3966 13.17036 13.17036 -0.001568 0.00035 0.00035 -In 10.2451 7.31817 1.46221 0.001583 -0.00076 0.001109 -In 7.31817 10.2451 1.46221 -0.00076 0.001583 0.001109 -In 10.2451 1.46221 7.31817 0.001583 0.001109 -0.00076 -In 7.31817 1.46221 10.2451 -0.00076 0.001109 0.001583 -In 1.46221 10.2451 7.31817 0.001109 0.001583 -0.00076 -In 1.46221 7.31817 10.2451 0.001109 -0.00076 0.001583 -In 4.38398 4.38398 4.38398 -0.000292 -0.000292 -0.000292 -In 16.09787 13.17149 7.31961 0.002269 0.000135 -0.000604 -In 13.17149 16.09787 7.31961 0.000135 0.002269 -0.000604 -In 16.09787 7.31961 13.17149 0.002269 -0.000604 0.000135 -In 13.17149 7.31961 16.09787 0.000135 -0.000604 0.002269 -In 7.31961 16.09787 13.17149 -0.000604 0.002269 0.000135 -In 7.31961 13.17149 16.09787 -0.000604 0.000135 0.002269 -In 16.09741 10.2479 4.39465 -0.003008 0.000598 -0.000613 -In 16.09741 4.39465 10.2479 -0.003008 -0.000613 0.000598 -In 10.2479 16.09741 4.39465 0.000598 -0.003008 -0.000613 -In 10.2479 4.39465 16.09741 0.000598 -0.000613 -0.003008 -In 4.39465 16.09741 10.2479 -0.000613 -0.003008 0.000598 -In 4.39465 10.2479 16.09741 -0.000613 0.000598 -0.003008 -In 13.1725 10.24779 1.46413 0.001613 -0.001009 0.002175 -In 10.24779 13.1725 1.46413 -0.001009 0.001613 0.002175 -In 13.1725 1.46413 10.24779 0.001613 0.002175 -0.001009 -In 10.24779 1.46413 13.1725 -0.001009 0.002175 0.001613 -In 1.46413 13.1725 10.24779 0.002175 0.001613 -0.001009 -In 1.46413 10.24779 13.1725 0.002175 -0.001009 0.001613 -In 7.31434 4.38505 1.45152 1.1e-5 -0.000144 0.000618 -In 7.31434 1.45152 4.38505 1.1e-5 0.000618 -0.000144 -In 4.38505 7.31434 1.45152 -0.000144 1.1e-5 0.000618 -In 4.38505 1.45152 7.31434 -0.000144 0.000618 1.1e-5 -In 1.45152 7.31434 4.38505 0.000618 1.1e-5 -0.000144 -In 1.45152 4.38505 7.31434 0.000618 -0.000144 1.1e-5 -In 16.11469 13.18415 13.18415 -0.001508 -0.000467 -0.000467 -In 13.18415 16.11469 13.18415 -0.000467 -0.001508 -0.000467 -In 13.18415 13.18415 16.11469 -0.000467 -0.000467 -0.001508 -In 16.09473 4.38958 4.38958 0.000162 0.000137 0.000137 -In 4.38958 16.09473 4.38958 0.000137 0.000162 0.000137 -In 4.38958 4.38958 16.09473 0.000137 0.000137 0.000162 -In 13.17406 4.39257 1.4628 0.000159 0.000367 0.000718 -In 13.17406 1.4628 4.39257 0.000159 0.000718 0.000367 -In 4.39257 13.17406 1.4628 0.000367 0.000159 0.000718 -In 1.4628 13.17406 4.39257 0.000718 0.000159 0.000367 -In 4.39257 1.4628 13.17406 0.000367 0.000718 0.000159 -In 1.4628 4.39257 13.17406 0.000718 0.000367 0.000159 -In 16.11591 16.11591 10.25374 -0.00355 -0.00355 -0.003619 -In 16.11591 10.25374 16.11591 -0.00355 -0.003619 -0.00355 -In 10.25374 16.11591 16.11591 -0.003619 -0.00355 -0.00355 -In 16.09775 7.31668 1.45968 0.002051 0.000547 -0.001254 -In 16.09775 1.45968 7.31668 0.002051 -0.001254 0.000547 -In 7.31668 16.09775 1.45968 0.000547 0.002051 -0.001254 -In 1.45968 16.09775 7.31668 -0.001254 0.002051 0.000547 -In 7.31668 1.45968 16.09775 0.000547 -0.001254 0.002051 -In 1.45968 7.31668 16.09775 -0.001254 0.000547 0.002051 -In 10.25029 1.45576 1.45576 -0.001692 -0.00132 -0.00132 -In 1.45576 10.25029 1.45576 -0.00132 -0.001692 -0.00132 -In 1.45576 1.45576 10.25029 -0.00132 -0.00132 -0.001692 -In 16.0984 16.0984 4.39323 -5.0e-6 -5.0e-6 -0.000257 -In 16.0984 4.39323 16.0984 -5.0e-6 -0.000257 -5.0e-6 -In 16.10246 13.1767 1.47223 -0.000687 -0.000231 -0.000966 -In 4.39323 16.0984 16.0984 -0.000257 -5.0e-6 -5.0e-6 -In 13.1767 16.10246 1.47223 -0.000231 -0.000687 -0.000966 -In 16.10246 1.47223 13.1767 -0.000687 -0.000966 -0.000231 -In 13.1767 1.47223 16.10246 -0.000231 -0.000966 -0.000687 -In 1.47223 16.10246 13.1767 -0.000966 -0.000687 -0.000231 -In 1.47223 13.1767 16.10246 -0.000966 -0.000231 -0.000687 -In 4.38904 1.46128 1.46128 -3.2e-5 6.5e-5 6.5e-5 -In 1.46128 4.38904 1.46128 6.5e-5 -3.2e-5 6.5e-5 -In 1.46128 1.46128 4.38904 6.5e-5 6.5e-5 -3.2e-5 -In 16.10465 16.10465 16.10465 8.0e-5 8.0e-5 8.0e-5 -In 16.09902 1.46573 1.46573 0.000107 0.000226 0.000226 -In 1.46573 16.09902 1.46573 0.000226 0.000107 0.000226 -In 1.46573 1.46573 16.09902 0.000226 0.000226 0.000107 -P 11.76727 11.76727 8.81396 0.022121 0.022121 -0.038271 -P 11.76727 8.81396 11.76727 0.022121 -0.038271 0.022121 -P 8.81396 11.76727 11.76727 -0.038271 0.022121 0.022121 -P 11.72281 8.7811 5.84536 0.02783 0.0098 -0.034794 -P 11.72281 5.84536 8.7811 0.02783 -0.034794 0.0098 -P 8.7811 11.72281 5.84536 0.0098 0.02783 -0.034794 -P 8.7811 5.84536 11.72281 0.0098 -0.034794 0.02783 -P 5.84536 11.72281 8.7811 -0.034794 0.02783 0.0098 -P 5.84536 8.7811 11.72281 -0.034794 0.0098 0.02783 -P 8.75532 5.78698 5.78698 0.003879 -0.003624 -0.003624 -P 5.78698 8.75532 5.78698 -0.003624 0.003879 -0.003624 -P 5.78698 5.78698 8.75532 -0.003624 -0.003624 0.003879 -P 14.63573 8.78749 8.78749 0.001272 -0.00295 -0.00295 -P 8.78749 14.63573 8.78749 -0.00295 0.001272 -0.00295 -P 8.78749 8.78749 14.63573 -0.00295 -0.00295 0.001272 -P 8.77984 8.77984 2.92614 0.003267 0.003267 0.00238 -P 8.77984 2.92614 8.77984 0.003267 0.00238 0.003267 -P 2.92614 8.77984 8.77984 0.00238 0.003267 0.003267 -P 14.65282 11.72401 11.72401 0.003315 -0.002796 -0.002796 -P 11.72401 14.65282 11.72401 -0.002796 0.003315 -0.002796 -P 11.72401 11.72401 14.65282 -0.002796 -0.002796 0.003315 -P 14.63099 11.70579 5.86077 -0.000637 -0.002448 -0.002421 -P 11.70579 14.63099 5.86077 -0.002448 -0.000637 -0.002421 -P 14.63099 5.86077 11.70579 -0.000637 -0.002421 -0.002448 -P 11.70579 5.86077 14.63099 -0.002448 -0.002421 -0.000637 -P 5.86077 14.63099 11.70579 -0.002421 -0.000637 -0.002448 -P 5.86077 11.70579 14.63099 -0.002421 -0.002448 -0.000637 -P 14.63572 5.85584 5.85584 -0.006984 7.4e-5 7.4e-5 -P 11.7082 11.7082 2.92922 -0.002934 -0.002934 0.003546 -P 11.7082 2.92922 11.7082 -0.002934 0.003546 -0.002934 -P 5.85584 14.63572 5.85584 7.4e-5 -0.006984 7.4e-5 -P 5.85584 5.85584 14.63572 7.4e-5 7.4e-5 -0.006984 -P 2.92922 11.7082 11.7082 0.003546 -0.002934 -0.002934 -P 11.70973 5.85475 2.92623 0.003497 0.003221 0.003666 -P 11.70973 2.92623 5.85475 0.003497 0.003666 0.003221 -P 5.85475 11.70973 2.92623 0.003221 0.003497 0.003666 -P 2.92623 11.70973 5.85475 0.003666 0.003497 0.003221 -P 5.85475 2.92623 11.70973 0.003221 0.003666 0.003497 -P 2.92623 5.85475 11.70973 0.003666 0.003221 0.003497 -P 5.84163 5.84163 2.90932 0.002411 0.002411 0.002007 -P 5.84163 2.90932 5.84163 0.002411 0.002007 0.002411 -P 2.90932 5.84163 5.84163 0.002007 0.002411 0.002411 -P 14.66551 14.66551 8.77983 0.000743 0.000743 -0.001243 -P 14.66551 8.77983 14.66551 0.000743 -0.001243 0.000743 -P 8.77983 14.66551 14.66551 -0.001243 0.000743 0.000743 -P 14.64386 8.78663 2.92003 0.003398 -0.001326 -0.00409 -P 14.64386 2.92003 8.78663 0.003398 -0.00409 -0.001326 -P 8.78663 14.64386 2.92003 -0.001326 0.003398 -0.00409 -P 8.78663 2.92003 14.64386 -0.001326 -0.00409 0.003398 -P 2.92003 14.64386 8.78663 -0.00409 0.003398 -0.001326 -P 2.92003 8.78663 14.64386 -0.00409 -0.001326 0.003398 -P 8.76937 2.90262 2.90262 0.002715 -0.001636 -0.001636 -P 2.90262 8.76937 2.90262 -0.001636 0.002715 -0.001636 -P 2.90262 2.90262 8.76937 -0.001636 -0.001636 0.002715 -P 0.00103 11.70976 8.78328 0.002588 -0.000271 0.000105 -P 0.00103 8.78328 11.70976 0.002588 0.000105 -0.000271 -P 11.70976 0.00103 8.78328 -0.000271 0.002588 0.000105 -P 8.78328 0.00103 11.70976 0.000105 0.002588 -0.000271 -P 11.70976 8.78328 0.00103 -0.000271 0.000105 0.002588 -P 8.78328 11.70976 0.00103 0.000105 -0.000271 0.002588 -P 17.56012 8.78136 5.85497 -0.000646 0.000274 0.000975 -P 17.56012 5.85497 8.78136 -0.000646 0.000975 0.000274 -P 8.78136 17.56012 5.85497 0.000274 -0.000646 0.000975 -P 5.85497 17.56012 8.78136 0.000975 -0.000646 0.000274 -P 8.78136 5.85497 17.56012 0.000274 0.000975 -0.000646 -P 5.85497 8.78136 17.56012 0.000975 0.000274 -0.000646 -P 14.64286 14.64286 14.64286 0.000596 0.000596 0.000596 -P 14.63489 14.63489 2.93388 0.000362 0.000362 -0.00082 -P 14.63489 2.93388 14.63489 0.000362 -0.00082 0.000362 -P 2.93388 14.63489 14.63489 -0.00082 0.000362 0.000362 -P 14.63244 2.92742 2.92742 0.000717 0.000911 0.000911 -P 2.92742 14.63244 2.92742 0.000911 0.000717 0.000911 -P 2.92742 2.92742 14.63244 0.000911 0.000911 0.000717 -P 2.92175 2.92175 2.92175 -9.5e-5 -9.5e-5 -9.5e-5 -P 0.00974 14.643 11.71312 0.000508 -0.0021 0.000392 -P 0.00974 11.71312 14.643 0.000508 0.000392 -0.0021 -P 14.643 0.00974 11.71312 -0.0021 0.000508 0.000392 -P 14.643 11.71312 0.00974 -0.0021 0.000392 0.000508 -P 11.71312 0.00974 14.643 0.000392 0.000508 -0.0021 -P 11.71312 14.643 0.00974 0.000392 -0.0021 0.000508 -P 17.56014 14.63384 5.85464 0.002241 0.000835 -5.9e-5 -P 14.63384 17.56014 5.85464 0.000835 0.002241 -5.9e-5 -P 17.56014 5.85464 14.63384 0.002241 -5.9e-5 0.000835 -P 14.63384 5.85464 17.56014 0.000835 -5.9e-5 0.002241 -P 0.00202 11.70931 2.93094 -0.000696 0.00014 0.000395 -P 5.85464 17.56014 14.63384 -5.9e-5 0.002241 0.000835 -P 5.85464 14.63384 17.56014 -5.9e-5 0.000835 0.002241 -P 11.70931 0.00202 2.93094 0.00014 -0.000696 0.000395 -P 0.00202 2.93094 11.70931 -0.000696 0.000395 0.00014 -P 11.70931 2.93094 0.00202 0.00014 0.000395 -0.000696 -P 17.55462 5.84952 2.9221 -0.000985 0.000854 0.000309 -P 2.93094 0.00202 11.70931 0.000395 -0.000696 0.00014 -P 17.55462 2.9221 5.84952 -0.000985 0.000309 0.000854 -P 2.93094 11.70931 0.00202 0.000395 0.00014 -0.000696 -P 5.84952 17.55462 2.9221 0.000854 -0.000985 0.000309 -P 2.9221 17.55462 5.84952 0.000309 -0.000985 0.000854 -P 5.84952 2.9221 17.55462 0.000854 0.000309 -0.000985 -P 2.9221 5.84952 17.55462 0.000309 0.000854 -0.000985 -P 0.00409 0.00409 8.77789 -0.00155 -0.00155 0.001269 -P 0.00409 8.77789 0.00409 -0.00155 0.001269 -0.00155 -P 8.77789 0.00409 0.00409 0.001269 -0.00155 -0.00155 -P 0.00386 0.00386 14.63609 0.00013 0.00013 0.001026 -P 0.00386 14.63609 0.00386 0.00013 0.001026 0.00013 -P 14.63609 0.00386 0.00386 0.001026 0.00013 0.00013 -P 17.55998 17.55998 2.92707 0.000695 0.000695 0.000129 -P 17.55998 2.92707 17.55998 0.000695 0.000129 0.000695 -P 2.92707 17.55998 17.55998 0.000129 0.000695 0.000695 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95033693 stress="-7.13571 0.31393 0.31393 0.31393 -7.13571 0.31393 0.31393 0.31393 -7.13571" pbc="T T T" -In 8.81245 8.81245 8.81245 -0.018104 -0.018104 -0.018104 -In 10.35115 10.35115 10.35115 -0.005538 -0.005538 -0.005538 -In 10.28833 7.19624 7.19624 -0.005029 0.007755 0.007755 -In 7.19624 10.28833 7.19624 0.007755 -0.005029 0.007755 -In 7.19624 7.19624 10.28833 0.007755 0.007755 -0.005029 -In 13.16252 10.2518 7.33794 0.011351 -0.001803 -0.006669 -In 13.16252 7.33794 10.2518 0.011351 -0.006669 -0.001803 -In 10.2518 13.16252 7.33794 -0.001803 0.011351 -0.006669 -In 10.2518 7.33794 13.16252 -0.001803 -0.006669 0.011351 -In 7.33794 13.16252 10.2518 -0.006669 0.011351 -0.001803 -In 7.33794 10.2518 13.16252 -0.006669 -0.001803 0.011351 -In 10.2423 10.2423 4.39407 -0.002072 -0.002072 -0.011039 -In 10.2423 4.39407 10.2423 -0.002072 -0.011039 -0.002072 -In 4.39407 10.2423 10.2423 -0.011039 -0.002072 -0.002072 -In 7.30643 7.30643 4.3659 0.003959 0.003959 -0.002175 -In 7.30643 4.3659 7.30643 0.003959 -0.002175 0.003959 -In 4.3659 7.30643 7.30643 -0.002175 0.003959 0.003959 -In 13.22218 13.22218 10.26474 -0.005231 -0.005231 -0.008998 -In 13.22218 10.26474 13.22218 -0.005231 -0.008998 -0.005231 -In 10.26474 13.22218 13.22218 -0.008998 -0.005231 -0.005231 -In 13.18452 7.32163 4.38084 0.024304 -0.016568 -0.02676 -In 13.18452 4.38084 7.32163 0.024304 -0.02676 -0.016568 -In 7.32163 13.18452 4.38084 -0.016568 0.024304 -0.02676 -In 4.38084 13.18452 7.32163 -0.02676 0.024304 -0.016568 -In 7.32163 4.38084 13.18452 -0.016568 -0.02676 0.024304 -In 4.38084 7.32163 13.18452 -0.02676 -0.016568 0.024304 -In 10.25068 4.34839 4.34839 0.002751 -0.005139 -0.005139 -In 4.34839 10.25068 4.34839 -0.005139 0.002751 -0.005139 -In 4.34839 4.34839 10.25068 -0.005139 -0.005139 0.002751 -In 16.09842 10.25166 10.25166 0.001546 0.000646 0.000646 -In 10.25166 16.09842 10.25166 0.000646 0.001546 0.000646 -In 10.25166 10.25166 16.09842 0.000646 0.000646 0.001546 -In 16.09525 7.32179 7.32179 -0.002296 4.0e-5 4.0e-5 -In 13.17039 13.17039 4.39635 3.0e-6 3.0e-6 0.001027 -In 13.17039 4.39635 13.17039 3.0e-6 0.001027 3.0e-6 -In 7.32179 16.09525 7.32179 4.0e-5 -0.002296 4.0e-5 -In 7.32179 7.32179 16.09525 4.0e-5 4.0e-5 -0.002296 -In 4.39635 13.17039 13.17039 0.001027 3.0e-6 3.0e-6 -In 10.24512 7.31806 1.46232 0.002991 0.000174 0.000864 -In 7.31806 10.24512 1.46232 0.000174 0.002991 0.000864 -In 10.24512 1.46232 7.31806 0.002991 0.000864 0.000174 -In 7.31806 1.46232 10.24512 0.000174 0.000864 0.002991 -In 1.46232 10.24512 7.31806 0.000864 0.002991 0.000174 -In 1.46232 7.31806 10.24512 0.000864 0.000174 0.002991 -In 4.38386 4.38386 4.38386 0.00175 0.00175 0.00175 -In 16.09824 13.17148 7.31949 -0.002093 -0.000197 0.000401 -In 13.17148 16.09824 7.31949 -0.000197 -0.002093 0.000401 -In 16.09824 7.31949 13.17148 -0.002093 0.000401 -0.000197 -In 13.17148 7.31949 16.09824 -0.000197 0.000401 -0.002093 -In 7.31949 16.09824 13.17148 0.000401 -0.002093 -0.000197 -In 7.31949 13.17148 16.09824 0.000401 -0.000197 -0.002093 -In 16.09728 10.24758 4.39437 -0.004056 0.006849 0.003415 -In 16.09728 4.39437 10.24758 -0.004056 0.003415 0.006849 -In 10.24758 16.09728 4.39437 0.006849 -0.004056 0.003415 -In 10.24758 4.39437 16.09728 0.006849 0.003415 -0.004056 -In 4.39437 16.09728 10.24758 0.003415 -0.004056 0.006849 -In 4.39437 10.24758 16.09728 0.003415 0.006849 -0.004056 -In 13.17275 10.24761 1.46441 -0.001222 0.001212 3.4e-5 -In 10.24761 13.17275 1.46441 0.001212 -0.001222 3.4e-5 -In 13.17275 1.46441 10.24761 -0.001222 3.4e-5 0.001212 -In 10.24761 1.46441 13.17275 0.001212 3.4e-5 -0.001222 -In 1.46441 13.17275 10.24761 3.4e-5 -0.001222 0.001212 -In 1.46441 10.24761 13.17275 3.4e-5 0.001212 -0.001222 -In 7.31438 4.38492 1.45147 -0.000266 0.002209 0.002306 -In 7.31438 1.45147 4.38492 -0.000266 0.002306 0.002209 -In 4.38492 7.31438 1.45147 0.002209 -0.000266 0.002306 -In 4.38492 1.45147 7.31438 0.002209 0.002306 -0.000266 -In 1.45147 7.31438 4.38492 0.002306 -0.000266 0.002209 -In 1.45147 4.38492 7.31438 0.002306 0.002209 -0.000266 -In 16.11482 13.18441 13.18441 -0.005541 -0.005196 -0.005196 -In 13.18441 16.11482 13.18441 -0.005196 -0.005541 -0.005196 -In 13.18441 13.18441 16.11482 -0.005196 -0.005196 -0.005541 -In 16.09475 4.38967 4.38967 -0.000448 -0.00039 -0.00039 -In 4.38967 16.09475 4.38967 -0.00039 -0.000448 -0.00039 -In 4.38967 4.38967 16.09475 -0.00039 -0.00039 -0.000448 -In 13.17406 4.39257 1.46291 -7.9e-5 0.000833 1.8e-5 -In 13.17406 1.46291 4.39257 -7.9e-5 1.8e-5 0.000833 -In 4.39257 13.17406 1.46291 0.000833 -7.9e-5 1.8e-5 -In 1.46291 13.17406 4.39257 1.8e-5 -7.9e-5 0.000833 -In 4.39257 1.46291 13.17406 0.000833 1.8e-5 -7.9e-5 -In 1.46291 4.39257 13.17406 1.8e-5 0.000833 -7.9e-5 -In 16.1159 16.1159 10.25376 -0.006971 -0.006971 -0.005903 -In 16.1159 10.25376 16.1159 -0.006971 -0.005903 -0.006971 -In 10.25376 16.1159 16.1159 -0.005903 -0.006971 -0.006971 -In 16.09778 7.31701 1.45982 0.003294 -0.003716 -0.004528 -In 16.09778 1.45982 7.31701 0.003294 -0.004528 -0.003716 -In 7.31701 16.09778 1.45982 -0.003716 0.003294 -0.004528 -In 1.45982 16.09778 7.31701 -0.004528 0.003294 -0.003716 -In 7.31701 1.45982 16.09778 -0.003716 -0.004528 0.003294 -In 1.45982 7.31701 16.09778 -0.004528 -0.003716 0.003294 -In 10.25013 1.4557 1.4557 0.000685 -0.001434 -0.001434 -In 1.4557 10.25013 1.4557 -0.001434 0.000685 -0.001434 -In 1.4557 1.4557 10.25013 -0.001434 -0.001434 0.000685 -In 16.09845 16.09845 4.39319 -0.000909 -0.000909 0.000609 -In 16.09845 4.39319 16.09845 -0.000909 0.000609 -0.000909 -In 16.10249 13.17675 1.47218 -0.001695 -0.001409 -0.001101 -In 4.39319 16.09845 16.09845 0.000609 -0.000909 -0.000909 -In 13.17675 16.10249 1.47218 -0.001409 -0.001695 -0.001101 -In 16.10249 1.47218 13.17675 -0.001695 -0.001101 -0.001409 -In 13.17675 1.47218 16.10249 -0.001409 -0.001101 -0.001695 -In 1.47218 16.10249 13.17675 -0.001101 -0.001695 -0.001409 -In 1.47218 13.17675 16.10249 -0.001101 -0.001409 -0.001695 -In 4.38907 1.46132 1.46132 -0.000141 -0.000429 -0.000429 -In 1.46132 4.38907 1.46132 -0.000429 -0.000141 -0.000429 -In 1.46132 1.46132 4.38907 -0.000429 -0.000429 -0.000141 -In 16.10473 16.10473 16.10473 -0.001001 -0.001001 -0.001001 -In 16.09907 1.46577 1.46577 -0.000807 -0.000143 -0.000143 -In 1.46577 16.09907 1.46577 -0.000143 -0.000807 -0.000143 -In 1.46577 1.46577 16.09907 -0.000143 -0.000143 -0.000807 -P 11.7691 11.7691 8.81033 0.006541 0.006541 -0.016589 -P 11.7691 8.81033 11.7691 0.006541 -0.016589 0.006541 -P 8.81033 11.7691 11.7691 -0.016589 0.006541 0.006541 -P 11.72505 8.78102 5.84274 0.019977 0.019297 -0.027924 -P 11.72505 5.84274 8.78102 0.019977 -0.027924 0.019297 -P 8.78102 11.72505 5.84274 0.019297 0.019977 -0.027924 -P 8.78102 5.84274 11.72505 0.019297 -0.027924 0.019977 -P 5.84274 11.72505 8.78102 -0.027924 0.019977 0.019297 -P 5.84274 8.78102 11.72505 -0.027924 0.019297 0.019977 -P 8.75461 5.78584 5.78584 0.019852 0.01397 0.01397 -P 5.78584 8.75461 5.78584 0.01397 0.019852 0.01397 -P 5.78584 5.78584 8.75461 0.01397 0.01397 0.019852 -P 14.63541 8.78761 8.78761 0.008458 -0.00747 -0.00747 -P 8.78761 14.63541 8.78761 -0.00747 0.008458 -0.00747 -P 8.78761 8.78761 14.63541 -0.00747 -0.00747 0.008458 -P 8.78006 8.78006 2.9264 0.002867 0.002867 8.5e-5 -P 8.78006 2.9264 8.78006 0.002867 8.5e-5 0.002867 -P 2.9264 8.78006 8.78006 8.5e-5 0.002867 0.002867 -P 14.65273 11.72362 11.72362 0.007021 0.000427 0.000427 -P 11.72362 14.65273 11.72362 0.000427 0.007021 0.000427 -P 11.72362 11.72362 14.65273 0.000427 0.000427 0.007021 -P 14.63061 11.70593 5.86098 0.005717 -0.006706 -0.007752 -P 11.70593 14.63061 5.86098 -0.006706 0.005717 -0.007752 -P 14.63061 5.86098 11.70593 0.005717 -0.007752 -0.006706 -P 11.70593 5.86098 14.63061 -0.006706 -0.007752 0.005717 -P 5.86098 14.63061 11.70593 -0.007752 0.005717 -0.006706 -P 5.86098 11.70593 14.63061 -0.007752 -0.006706 0.005717 -P 14.63536 5.85577 5.85577 -0.007163 0.001006 0.001006 -P 11.70808 11.70808 2.92944 -0.003866 -0.003866 0.003489 -P 11.70808 2.92944 11.70808 -0.003866 0.003489 -0.003866 -P 5.85577 14.63536 5.85577 0.001006 -0.007163 0.001006 -P 5.85577 5.85577 14.63536 0.001006 0.001006 -0.007163 -P 2.92944 11.70808 11.70808 0.003489 -0.003866 -0.003866 -P 11.70995 5.85497 2.92637 0.003296 0.00258 0.004864 -P 11.70995 2.92637 5.85497 0.003296 0.004864 0.00258 -P 5.85497 11.70995 2.92637 0.00258 0.003296 0.004864 -P 2.92637 11.70995 5.85497 0.004864 0.003296 0.00258 -P 5.85497 2.92637 11.70995 0.00258 0.004864 0.003296 -P 2.92637 5.85497 11.70995 0.004864 0.00258 0.003296 -P 5.84184 5.84184 2.90968 0.001005 0.001005 -0.00203 -P 5.84184 2.90968 5.84184 0.001005 -0.00203 0.001005 -P 2.90968 5.84184 5.84184 -0.00203 0.001005 0.001005 -P 14.66505 14.66505 8.77969 0.007968 0.007968 -0.000758 -P 14.66505 8.77969 14.66505 0.007968 -0.000758 0.007968 -P 8.77969 14.66505 14.66505 -0.000758 0.007968 0.007968 -P 14.64401 8.78636 2.91975 0.005236 0.001556 -0.004201 -P 14.64401 2.91975 8.78636 0.005236 -0.004201 0.001556 -P 8.78636 14.64401 2.91975 0.001556 0.005236 -0.004201 -P 8.78636 2.91975 14.64401 0.001556 -0.004201 0.005236 -P 2.91975 14.64401 8.78636 -0.004201 0.005236 0.001556 -P 2.91975 8.78636 14.64401 -0.004201 0.001556 0.005236 -P 8.76955 2.90266 2.90266 0.001958 -0.003927 -0.003927 -P 2.90266 8.76955 2.90266 -0.003927 0.001958 -0.003927 -P 2.90266 2.90266 8.76955 -0.003927 -0.003927 0.001958 -P 0.00105 11.70976 8.78339 0.004813 -0.000501 -0.001358 -P 0.00105 8.78339 11.70976 0.004813 -0.001358 -0.000501 -P 11.70976 0.00105 8.78339 -0.000501 0.004813 -0.001358 -P 8.78339 0.00105 11.70976 -0.001358 0.004813 -0.000501 -P 11.70976 8.78339 0.00105 -0.000501 -0.001358 0.004813 -P 8.78339 11.70976 0.00105 -0.001358 -0.000501 0.004813 -P 17.56006 8.78147 5.85511 -0.000295 -0.001332 -0.000486 -P 17.56006 5.85511 8.78147 -0.000295 -0.000486 -0.001332 -P 8.78147 17.56006 5.85511 -0.001332 -0.000295 -0.000486 -P 5.85511 17.56006 8.78147 -0.000486 -0.000295 -0.001332 -P 8.78147 5.85511 17.56006 -0.001332 -0.000486 -0.000295 -P 5.85511 8.78147 17.56006 -0.000486 -0.001332 -0.000295 -P 14.64275 14.64275 14.64275 0.002727 0.002727 0.002727 -P 14.63484 14.63484 2.93384 0.001437 0.001437 -0.001121 -P 14.63484 2.93384 14.63484 0.001437 -0.001121 0.001437 -P 2.93384 14.63484 14.63484 -0.001121 0.001437 0.001437 -P 14.63248 2.92745 2.92745 0.001037 0.00091 0.00091 -P 2.92745 14.63248 2.92745 0.00091 0.001037 0.00091 -P 2.92745 2.92745 14.63248 0.00091 0.00091 0.001037 -P 2.92177 2.92177 2.92177 -0.000531 -0.000531 -0.000531 -P 0.00962 14.64268 11.71316 0.002656 0.001237 -0.000369 -P 0.00962 11.71316 14.64268 0.002656 -0.000369 0.001237 -P 14.64268 0.00962 11.71316 0.001237 0.002656 -0.000369 -P 14.64268 11.71316 0.00962 0.001237 -0.000369 0.002656 -P 11.71316 0.00962 14.64268 -0.000369 0.002656 0.001237 -P 11.71316 14.64268 0.00962 -0.000369 0.001237 0.002656 -P 17.56019 14.63382 5.85465 0.003565 0.002524 -0.000311 -P 14.63382 17.56019 5.85465 0.002524 0.003565 -0.000311 -P 17.56019 5.85465 14.63382 0.003565 -0.000311 0.002524 -P 14.63382 5.85465 17.56019 0.002524 -0.000311 0.003565 -P 0.00189 11.70942 2.93104 0.000672 -0.001739 -0.001208 -P 5.85465 17.56019 14.63382 -0.000311 0.003565 0.002524 -P 5.85465 14.63382 17.56019 -0.000311 0.002524 0.003565 -P 11.70942 0.00189 2.93104 -0.001739 0.000672 -0.001208 -P 0.00189 2.93104 11.70942 0.000672 -0.001208 -0.001739 -P 11.70942 2.93104 0.00189 -0.001739 -0.001208 0.000672 -P 17.5546 5.84951 2.92213 -0.001327 0.001553 -0.000194 -P 2.93104 0.00189 11.70942 -0.001208 0.000672 -0.001739 -P 17.5546 2.92213 5.84951 -0.001327 -0.000194 0.001553 -P 2.93104 11.70942 0.00189 -0.001208 -0.001739 0.000672 -P 5.84951 17.5546 2.92213 0.001553 -0.001327 -0.000194 -P 2.92213 17.5546 5.84951 -0.000194 -0.001327 0.001553 -P 5.84951 2.92213 17.5546 0.001553 -0.000194 -0.001327 -P 2.92213 5.84951 17.5546 -0.000194 0.001553 -0.001327 -P 0.0039 0.0039 8.77785 -5.5e-5 -5.5e-5 0.00244 -P 0.0039 8.77785 0.0039 -5.5e-5 0.00244 -5.5e-5 -P 8.77785 0.0039 0.0039 0.00244 -5.5e-5 -5.5e-5 -P 0.00381 0.00381 14.63614 0.000758 0.000758 0.001161 -P 0.00381 14.63614 0.00381 0.000758 0.001161 0.000758 -P 14.63614 0.00381 0.00381 0.001161 0.000758 0.000758 -P 17.56 17.56 2.92703 0.00101 0.00101 0.000617 -P 17.56 2.92703 17.56 0.00101 0.000617 0.00101 -P 2.92703 17.56 17.56 0.000617 0.00101 0.00101 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95188012 stress="-7.14675 0.34071 0.34071 0.34071 -7.14675 0.34071 0.34071 0.34071 -7.14675" pbc="T T T" -In 8.81175 8.81175 8.81175 -0.01738 -0.01738 -0.01738 -In 10.35095 10.35095 10.35095 -0.001902 -0.001902 -0.001902 -In 10.28981 7.19606 7.19606 0.011823 0.014095 0.014095 -In 7.19606 10.28981 7.19606 0.014095 0.011823 0.014095 -In 7.19606 7.19606 10.28981 0.014095 0.014095 0.011823 -In 13.16339 10.25129 7.33725 0.008661 -0.000741 -0.006075 -In 13.16339 7.33725 10.25129 0.008661 -0.006075 -0.000741 -In 10.25129 13.16339 7.33725 -0.000741 0.008661 -0.006075 -In 10.25129 7.33725 13.16339 -0.000741 -0.006075 0.008661 -In 7.33725 13.16339 10.25129 -0.006075 0.008661 -0.000741 -In 7.33725 10.25129 13.16339 -0.006075 -0.000741 0.008661 -In 10.24212 10.24212 4.39343 0.00013 0.00013 -0.009251 -In 10.24212 4.39343 10.24212 0.00013 -0.009251 0.00013 -In 4.39343 10.24212 10.24212 -0.009251 0.00013 0.00013 -In 7.30676 7.30676 4.36572 0.002891 0.002891 0.004612 -In 7.30676 4.36572 7.30676 0.002891 0.004612 0.002891 -In 4.36572 7.30676 7.30676 0.004612 0.002891 0.002891 -In 13.2219 13.2219 10.26422 -0.001754 -0.001754 -0.005878 -In 13.2219 10.26422 13.2219 -0.001754 -0.005878 -0.001754 -In 10.26422 13.2219 13.2219 -0.005878 -0.001754 -0.001754 -In 13.18623 7.32068 4.37901 0.016056 -0.008369 -0.017451 -In 13.18623 4.37901 7.32068 0.016056 -0.017451 -0.008369 -In 7.32068 13.18623 4.37901 -0.008369 0.016056 -0.017451 -In 4.37901 13.18623 7.32068 -0.017451 0.016056 -0.008369 -In 7.32068 4.37901 13.18623 -0.008369 -0.017451 0.016056 -In 4.37901 7.32068 13.18623 -0.017451 -0.008369 0.016056 -In 10.25084 4.34804 4.34804 0.000528 -0.001106 -0.001106 -In 4.34804 10.25084 4.34804 -0.001106 0.000528 -0.001106 -In 4.34804 4.34804 10.25084 -0.001106 -0.001106 0.000528 -In 16.0986 10.25166 10.25166 0.002449 -0.00128 -0.00128 -In 10.25166 16.0986 10.25166 -0.00128 0.002449 -0.00128 -In 10.25166 10.25166 16.0986 -0.00128 -0.00128 0.002449 -In 16.09508 7.32175 7.32175 0.001696 -0.002681 -0.002681 -In 13.17039 13.17039 4.39637 -0.000699 -0.000699 -0.000127 -In 13.17039 4.39637 13.17039 -0.000699 -0.000127 -0.000699 -In 7.32175 16.09508 7.32175 -0.002681 0.001696 -0.002681 -In 7.32175 7.32175 16.09508 -0.002681 -0.002681 0.001696 -In 4.39637 13.17039 13.17039 -0.000127 -0.000699 -0.000699 -In 10.24533 7.31805 1.4624 0.00091 -0.000982 0.001247 -In 7.31805 10.24533 1.4624 -0.000982 0.00091 0.001247 -In 10.24533 1.4624 7.31805 0.00091 0.001247 -0.000982 -In 7.31805 1.4624 10.24533 -0.000982 0.001247 0.00091 -In 1.4624 10.24533 7.31805 0.001247 0.00091 -0.000982 -In 1.4624 7.31805 10.24533 0.001247 -0.000982 0.00091 -In 4.38396 4.38396 4.38396 0.001198 0.001198 0.001198 -In 16.09816 13.17146 7.3195 0.000158 -0.001009 -0.00184 -In 13.17146 16.09816 7.3195 -0.001009 0.000158 -0.00184 -In 16.09816 7.3195 13.17146 0.000158 -0.00184 -0.001009 -In 13.17146 7.3195 16.09816 -0.001009 -0.00184 0.000158 -In 7.3195 16.09816 13.17146 -0.00184 0.000158 -0.001009 -In 7.3195 13.17146 16.09816 -0.00184 -0.001009 0.000158 -In 16.09698 10.24798 4.39454 0.001413 0.001564 -0.000394 -In 16.09698 4.39454 10.24798 0.001413 -0.000394 0.001564 -In 10.24798 16.09698 4.39454 0.001564 0.001413 -0.000394 -In 10.24798 4.39454 16.09698 0.001564 -0.000394 0.001413 -In 4.39454 16.09698 10.24798 -0.000394 0.001413 0.001564 -In 4.39454 10.24798 16.09698 -0.000394 0.001564 0.001413 -In 13.17272 10.24766 1.46446 -0.00174 0.002087 0.000944 -In 10.24766 13.17272 1.46446 0.002087 -0.00174 0.000944 -In 13.17272 1.46446 10.24766 -0.00174 0.000944 0.002087 -In 10.24766 1.46446 13.17272 0.002087 0.000944 -0.00174 -In 1.46446 13.17272 10.24766 0.000944 -0.00174 0.002087 -In 1.46446 10.24766 13.17272 0.000944 0.002087 -0.00174 -In 7.31437 4.38505 1.45162 0.000625 0.000411 0.000227 -In 7.31437 1.45162 4.38505 0.000625 0.000227 0.000411 -In 4.38505 7.31437 1.45162 0.000411 0.000625 0.000227 -In 4.38505 1.45162 7.31437 0.000411 0.000227 0.000625 -In 1.45162 7.31437 4.38505 0.000227 0.000625 0.000411 -In 1.45162 4.38505 7.31437 0.000227 0.000411 0.000625 -In 16.11447 13.18411 13.18411 -0.000656 -0.001436 -0.001436 -In 13.18411 16.11447 13.18411 -0.001436 -0.000656 -0.001436 -In 13.18411 13.18411 16.11447 -0.001436 -0.001436 -0.000656 -In 16.09472 4.38966 4.38966 -0.000488 0.001121 0.001121 -In 4.38966 16.09472 4.38966 0.001121 -0.000488 0.001121 -In 4.38966 4.38966 16.09472 0.001121 0.001121 -0.000488 -In 13.17405 4.39263 1.46293 -0.000904 1.1e-5 0.000215 -In 13.17405 1.46293 4.39263 -0.000904 0.000215 1.1e-5 -In 4.39263 13.17405 1.46293 1.1e-5 -0.000904 0.000215 -In 1.46293 13.17405 4.39263 0.000215 -0.000904 1.1e-5 -In 4.39263 1.46293 13.17405 1.1e-5 0.000215 -0.000904 -In 1.46293 4.39263 13.17405 0.000215 1.1e-5 -0.000904 -In 16.11542 16.11542 10.25337 -0.001232 -0.001232 -0.000205 -In 16.11542 10.25337 16.11542 -0.001232 -0.000205 -0.001232 -In 10.25337 16.11542 16.11542 -0.000205 -0.001232 -0.001232 -In 16.09801 7.31682 1.45954 0.003826 -0.000847 -0.003589 -In 16.09801 1.45954 7.31682 0.003826 -0.003589 -0.000847 -In 7.31682 16.09801 1.45954 -0.000847 0.003826 -0.003589 -In 1.45954 16.09801 7.31682 -0.003589 0.003826 -0.000847 -In 7.31682 1.45954 16.09801 -0.000847 -0.003589 0.003826 -In 1.45954 7.31682 16.09801 -0.003589 -0.000847 0.003826 -In 10.25015 1.45559 1.45559 0.001382 -0.002272 -0.002272 -In 1.45559 10.25015 1.45559 -0.002272 0.001382 -0.002272 -In 1.45559 1.45559 10.25015 -0.002272 -0.002272 0.001382 -In 16.0984 16.0984 4.39322 0.000213 0.000213 0.00033 -In 16.0984 4.39322 16.0984 0.000213 0.00033 0.000213 -In 16.10238 13.17667 1.47209 0.0003 -0.000552 -0.000522 -In 4.39322 16.0984 16.0984 0.00033 0.000213 0.000213 -In 13.17667 16.10238 1.47209 -0.000552 0.0003 -0.000522 -In 16.10238 1.47209 13.17667 0.0003 -0.000522 -0.000552 -In 13.17667 1.47209 16.10238 -0.000552 -0.000522 0.0003 -In 1.47209 16.10238 13.17667 -0.000522 0.0003 -0.000552 -In 1.47209 13.17667 16.10238 -0.000522 -0.000552 0.0003 -In 4.38906 1.4613 1.4613 0.000731 -9.5e-5 -9.5e-5 -In 1.4613 4.38906 1.4613 -9.5e-5 0.000731 -9.5e-5 -In 1.4613 1.4613 4.38906 -9.5e-5 -9.5e-5 0.000731 -In 16.10468 16.10468 16.10468 0.000597 0.000597 0.000597 -In 16.09903 1.46577 1.46577 0.000197 0.000292 0.000292 -In 1.46577 16.09903 1.46577 0.000292 0.000197 0.000292 -In 1.46577 1.46577 16.09903 0.000292 0.000292 0.000197 -P 11.76989 11.76989 8.80853 -0.002905 -0.002905 -0.007847 -P 11.76989 8.80853 11.76989 -0.002905 -0.007847 -0.002905 -P 8.80853 11.76989 11.76989 -0.007847 -0.002905 -0.002905 -P 11.72682 8.7823 5.84036 0.013906 0.001097 -0.018104 -P 11.72682 5.84036 8.7823 0.013906 -0.018104 0.001097 -P 8.7823 11.72682 5.84036 0.001097 0.013906 -0.018104 -P 8.7823 5.84036 11.72682 0.001097 -0.018104 0.013906 -P 5.84036 11.72682 8.7823 -0.018104 0.013906 0.001097 -P 5.84036 8.7823 11.72682 -0.018104 0.001097 0.013906 -P 8.7558 5.78656 5.78656 0.011928 0.006858 0.006858 -P 5.78656 8.7558 5.78656 0.006858 0.011928 0.006858 -P 5.78656 5.78656 8.7558 0.006858 0.006858 0.011928 -P 14.63592 8.78713 8.78713 0.005721 -0.0023 -0.0023 -P 8.78713 14.63592 8.78713 -0.0023 0.005721 -0.0023 -P 8.78713 8.78713 14.63592 -0.0023 -0.0023 0.005721 -P 8.78029 8.78029 2.92646 0.000331 0.000331 -0.004416 -P 8.78029 2.92646 8.78029 0.000331 -0.004416 0.000331 -P 2.92646 8.78029 8.78029 -0.004416 0.000331 0.000331 -P 14.65318 11.72357 11.72357 -0.001363 -0.001691 -0.001691 -P 11.72357 14.65318 11.72357 -0.001691 -0.001363 -0.001691 -P 11.72357 11.72357 14.65318 -0.001691 -0.001691 -0.001363 -P 14.63092 11.70551 5.8605 0.004688 0.001893 -0.003267 -P 11.70551 14.63092 5.8605 0.001893 0.004688 -0.003267 -P 14.63092 5.8605 11.70551 0.004688 -0.003267 0.001893 -P 11.70551 5.8605 14.63092 0.001893 -0.003267 0.004688 -P 5.8605 14.63092 11.70551 -0.003267 0.004688 0.001893 -P 5.8605 11.70551 14.63092 -0.003267 0.001893 0.004688 -P 14.63481 5.85582 5.85582 0.00184 -0.000957 -0.000957 -P 11.70779 11.70779 2.92971 9.3e-5 9.3e-5 -0.001195 -P 11.70779 2.92971 11.70779 9.3e-5 -0.001195 9.3e-5 -P 5.85582 14.63481 5.85582 -0.000957 0.00184 -0.000957 -P 5.85582 5.85582 14.63481 -0.000957 -0.000957 0.00184 -P 2.92971 11.70779 11.70779 -0.001195 9.3e-5 9.3e-5 -P 11.71022 5.85518 2.92672 0.000523 -0.00218 -0.001272 -P 11.71022 2.92672 5.85518 0.000523 -0.001272 -0.00218 -P 5.85518 11.71022 2.92672 -0.00218 0.000523 -0.001272 -P 2.92672 11.71022 5.85518 -0.001272 0.000523 -0.00218 -P 5.85518 2.92672 11.71022 -0.00218 -0.001272 0.000523 -P 2.92672 5.85518 11.71022 -0.001272 -0.00218 0.000523 -P 5.84194 5.84194 2.90961 0.001408 0.001408 0.001572 -P 5.84194 2.90961 5.84194 0.001408 0.001572 0.001408 -P 2.90961 5.84194 5.84194 0.001572 0.001408 0.001408 -P 14.66549 14.66549 8.77961 0.00093 0.00093 -0.002797 -P 14.66549 8.77961 14.66549 0.00093 -0.002797 0.00093 -P 8.77961 14.66549 14.66549 -0.002797 0.00093 0.00093 -P 14.64439 8.78641 2.91941 0.009168 0.003514 -0.007303 -P 14.64439 2.91941 8.78641 0.009168 -0.007303 0.003514 -P 8.78641 14.64439 2.91941 0.003514 0.009168 -0.007303 -P 8.78641 2.91941 14.64439 0.003514 -0.007303 0.009168 -P 2.91941 14.64439 8.78641 -0.007303 0.009168 0.003514 -P 2.91941 8.78641 14.64439 -0.007303 0.003514 0.009168 -P 8.76971 2.90241 2.90241 7.8e-5 -0.002096 -0.002096 -P 2.90241 8.76971 2.90241 -0.002096 7.8e-5 -0.002096 -P 2.90241 2.90241 8.76971 -0.002096 -0.002096 7.8e-5 -P 0.00137 11.70973 8.78332 0.00155 0.000765 -0.000947 -P 0.00137 8.78332 11.70973 0.00155 -0.000947 0.000765 -P 11.70973 0.00137 8.78332 0.000765 0.00155 -0.000947 -P 8.78332 0.00137 11.70973 -0.000947 0.00155 0.000765 -P 11.70973 8.78332 0.00137 0.000765 -0.000947 0.00155 -P 8.78332 11.70973 0.00137 -0.000947 0.000765 0.00155 -P 17.56003 8.7814 5.85511 -0.000425 0.000499 -0.000765 -P 17.56003 5.85511 8.7814 -0.000425 -0.000765 0.000499 -P 8.7814 17.56003 5.85511 0.000499 -0.000425 -0.000765 -P 5.85511 17.56003 8.7814 -0.000765 -0.000425 0.000499 -P 8.7814 5.85511 17.56003 0.000499 -0.000765 -0.000425 -P 5.85511 8.7814 17.56003 -0.000765 0.000499 -0.000425 -P 14.64292 14.64292 14.64292 -0.000261 -0.000261 -0.000261 -P 14.63493 14.63493 2.93376 0.00019 0.00019 -0.000324 -P 14.63493 2.93376 14.63493 0.00019 -0.000324 0.00019 -P 2.93376 14.63493 14.63493 -0.000324 0.00019 0.00019 -P 14.63255 2.92752 2.92752 -0.000178 0.000298 0.000298 -P 2.92752 14.63255 2.92752 0.000298 -0.000178 0.000298 -P 2.92752 2.92752 14.63255 0.000298 0.000298 -0.000178 -P 2.92173 2.92173 2.92173 0.000594 0.000594 0.000594 -P 0.00977 14.6427 11.71315 -0.000941 0.000253 -0.00126 -P 0.00977 11.71315 14.6427 -0.000941 -0.00126 0.000253 -P 14.6427 0.00977 11.71315 0.000253 -0.000941 -0.00126 -P 14.6427 11.71315 0.00977 0.000253 -0.00126 -0.000941 -P 11.71315 0.00977 14.6427 -0.00126 -0.000941 0.000253 -P 11.71315 14.6427 0.00977 -0.00126 0.000253 -0.000941 -P 17.56044 14.63398 5.85463 0.000457 0.000438 -0.000398 -P 14.63398 17.56044 5.85463 0.000438 0.000457 -0.000398 -P 17.56044 5.85463 14.63398 0.000457 -0.000398 0.000438 -P 14.63398 5.85463 17.56044 0.000438 -0.000398 0.000457 -P 0.00191 11.70932 2.93098 0.000314 -0.000474 -0.000475 -P 5.85463 17.56044 14.63398 -0.000398 0.000457 0.000438 -P 5.85463 14.63398 17.56044 -0.000398 0.000438 0.000457 -P 11.70932 0.00191 2.93098 -0.000474 0.000314 -0.000475 -P 0.00191 2.93098 11.70932 0.000314 -0.000475 -0.000474 -P 11.70932 2.93098 0.00191 -0.000474 -0.000475 0.000314 -P 17.55451 5.84961 2.92213 0.000721 0.000632 0.000835 -P 2.93098 0.00191 11.70932 -0.000475 0.000314 -0.000474 -P 17.55451 2.92213 5.84961 0.000721 0.000835 0.000632 -P 2.93098 11.70932 0.00191 -0.000475 -0.000474 0.000314 -P 5.84961 17.55451 2.92213 0.000632 0.000721 0.000835 -P 2.92213 17.55451 5.84961 0.000835 0.000721 0.000632 -P 5.84961 2.92213 17.55451 0.000632 0.000835 0.000721 -P 2.92213 5.84961 17.55451 0.000835 0.000632 0.000721 -P 0.00386 0.00386 8.778 -0.000949 -0.000949 0.001853 -P 0.00386 8.778 0.00386 -0.000949 0.001853 -0.000949 -P 8.778 0.00386 0.00386 0.001853 -0.000949 -0.000949 -P 0.00386 0.00386 14.63622 9.2e-5 9.2e-5 -0.000209 -P 0.00386 14.63622 0.00386 9.2e-5 -0.000209 9.2e-5 -P 14.63622 0.00386 0.00386 -0.000209 9.2e-5 9.2e-5 -P 17.56008 17.56008 2.92707 -3.4e-5 -3.4e-5 0.000276 -P 17.56008 2.92707 17.56008 -3.4e-5 0.000276 -3.4e-5 -P 2.92707 17.56008 17.56008 0.000276 -3.4e-5 -3.4e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95249887 stress="-7.1473 0.37077 0.37077 0.37077 -7.1473 0.37077 0.37077 0.37077 -7.1473" pbc="T T T" -In 8.81096 8.81096 8.81096 -0.016197 -0.016197 -0.016197 -In 10.35072 10.35072 10.35072 0.001741 0.001741 0.001741 -In 10.2915 7.19586 7.19586 0.030262 0.021449 0.021449 -In 7.19586 10.2915 7.19586 0.021449 0.030262 0.021449 -In 7.19586 7.19586 10.2915 0.021449 0.021449 0.030262 -In 13.16437 10.25072 7.33647 0.005204 0.001177 -0.004817 -In 13.16437 7.33647 10.25072 0.005204 -0.004817 0.001177 -In 10.25072 13.16437 7.33647 0.001177 0.005204 -0.004817 -In 10.25072 7.33647 13.16437 0.001177 -0.004817 0.005204 -In 7.33647 13.16437 10.25072 -0.004817 0.005204 0.001177 -In 7.33647 10.25072 13.16437 -0.004817 0.001177 0.005204 -In 10.24192 10.24192 4.39269 0.002263 0.002263 -0.006998 -In 10.24192 4.39269 10.24192 0.002263 -0.006998 0.002263 -In 4.39269 10.24192 10.24192 -0.006998 0.002263 0.002263 -In 7.30713 7.30713 4.36551 0.00197 0.00197 0.011918 -In 7.30713 4.36551 7.30713 0.00197 0.011918 0.00197 -In 4.36551 7.30713 7.30713 0.011918 0.00197 0.00197 -In 13.22158 13.22158 10.26363 0.001885 0.001885 -0.002674 -In 13.22158 10.26363 13.22158 0.001885 -0.002674 0.001885 -In 10.26363 13.22158 13.22158 -0.002674 0.001885 0.001885 -In 13.18816 7.3196 4.37693 0.006694 0.000686 -0.006848 -In 13.18816 4.37693 7.3196 0.006694 -0.006848 0.000686 -In 7.3196 13.18816 4.37693 0.000686 0.006694 -0.006848 -In 4.37693 13.18816 7.3196 -0.006848 0.006694 0.000686 -In 7.3196 4.37693 13.18816 0.000686 -0.006848 0.006694 -In 4.37693 7.3196 13.18816 -0.006848 0.000686 0.006694 -In 10.25102 4.34765 4.34765 -0.001839 0.003431 0.003431 -In 4.34765 10.25102 4.34765 0.003431 -0.001839 0.003431 -In 4.34765 4.34765 10.25102 0.003431 0.003431 -0.001839 -In 16.09881 10.25166 10.25166 0.003827 -0.003419 -0.003419 -In 10.25166 16.09881 10.25166 -0.003419 0.003827 -0.003419 -In 10.25166 10.25166 16.09881 -0.003419 -0.003419 0.003827 -In 16.09489 7.32171 7.32171 0.006209 -0.006073 -0.006073 -In 13.1704 13.1704 4.39639 -0.001534 -0.001534 -0.001497 -In 13.1704 4.39639 13.1704 -0.001534 -0.001497 -0.001534 -In 7.32171 16.09489 7.32171 -0.006073 0.006209 -0.006073 -In 7.32171 7.32171 16.09489 -0.006073 -0.006073 0.006209 -In 4.39639 13.1704 13.1704 -0.001497 -0.001534 -0.001534 -In 10.24556 7.31804 1.46249 -0.001527 -0.002282 0.001628 -In 7.31804 10.24556 1.46249 -0.002282 -0.001527 0.001628 -In 10.24556 1.46249 7.31804 -0.001527 0.001628 -0.002282 -In 7.31804 1.46249 10.24556 -0.002282 0.001628 -0.001527 -In 1.46249 10.24556 7.31804 0.001628 -0.001527 -0.002282 -In 1.46249 7.31804 10.24556 0.001628 -0.002282 -0.001527 -In 4.38407 4.38407 4.38407 0.000494 0.000494 0.000494 -In 16.09808 13.17144 7.3195 0.002518 -0.001885 -0.004283 -In 13.17144 16.09808 7.3195 -0.001885 0.002518 -0.004283 -In 16.09808 7.3195 13.17144 0.002518 -0.004283 -0.001885 -In 13.17144 7.3195 16.09808 -0.001885 -0.004283 0.002518 -In 7.3195 16.09808 13.17144 -0.004283 0.002518 -0.001885 -In 7.3195 13.17144 16.09808 -0.004283 -0.001885 0.002518 -In 16.09664 10.24843 4.39474 0.007975 -0.00458 -0.004657 -In 16.09664 4.39474 10.24843 0.007975 -0.004657 -0.00458 -In 10.24843 16.09664 4.39474 -0.00458 0.007975 -0.004657 -In 10.24843 4.39474 16.09664 -0.00458 -0.004657 0.007975 -In 4.39474 16.09664 10.24843 -0.004657 0.007975 -0.00458 -In 4.39474 10.24843 16.09664 -0.004657 -0.00458 0.007975 -In 13.17268 10.24771 1.46453 -0.002421 0.003208 0.001867 -In 10.24771 13.17268 1.46453 0.003208 -0.002421 0.001867 -In 13.17268 1.46453 10.24771 -0.002421 0.001867 0.003208 -In 10.24771 1.46453 13.17268 0.003208 0.001867 -0.002421 -In 1.46453 13.17268 10.24771 0.001867 -0.002421 0.003208 -In 1.46453 10.24771 13.17268 0.001867 0.003208 -0.002421 -In 7.31435 4.38519 1.45179 0.001593 -0.001431 -0.001963 -In 7.31435 1.45179 4.38519 0.001593 -0.001963 -0.001431 -In 4.38519 7.31435 1.45179 -0.001431 0.001593 -0.001963 -In 4.38519 1.45179 7.31435 -0.001431 -0.001963 0.001593 -In 1.45179 7.31435 4.38519 -0.001963 0.001593 -0.001431 -In 1.45179 4.38519 7.31435 -0.001963 -0.001431 0.001593 -In 16.11407 13.18377 13.18377 0.004965 0.002857 0.002857 -In 13.18377 16.11407 13.18377 0.002857 0.004965 0.002857 -In 13.18377 13.18377 16.11407 0.002857 0.002857 0.004965 -In 16.09469 4.38965 4.38965 -0.000451 0.00285 0.00285 -In 4.38965 16.09469 4.38965 0.00285 -0.000451 0.00285 -In 4.38965 4.38965 16.09469 0.00285 0.00285 -0.000451 -In 13.17404 4.39269 1.46295 -0.001848 -0.000966 0.000336 -In 13.17404 1.46295 4.39269 -0.001848 0.000336 -0.000966 -In 4.39269 13.17404 1.46295 -0.000966 -0.001848 0.000336 -In 1.46295 13.17404 4.39269 0.000336 -0.001848 -0.000966 -In 4.39269 1.46295 13.17404 -0.000966 0.000336 -0.001848 -In 1.46295 4.39269 13.17404 0.000336 -0.000966 -0.001848 -In 16.11489 16.11489 10.25292 0.005462 0.005462 0.006504 -In 16.11489 10.25292 16.11489 0.005462 0.006504 0.005462 -In 10.25292 16.11489 16.11489 0.006504 0.005462 0.005462 -In 16.09827 7.31661 1.45922 0.004596 0.002293 -0.002726 -In 16.09827 1.45922 7.31661 0.004596 -0.002726 0.002293 -In 7.31661 16.09827 1.45922 0.002293 0.004596 -0.002726 -In 1.45922 16.09827 7.31661 -0.002726 0.004596 0.002293 -In 7.31661 1.45922 16.09827 0.002293 -0.002726 0.004596 -In 1.45922 7.31661 16.09827 -0.002726 0.002293 0.004596 -In 10.25016 1.45546 1.45546 0.002287 -0.003193 -0.003193 -In 1.45546 10.25016 1.45546 -0.003193 0.002287 -0.003193 -In 1.45546 1.45546 10.25016 -0.003193 -0.003193 0.002287 -In 16.09834 16.09834 4.39326 0.001468 0.001468 -5.0e-6 -In 16.09834 4.39326 16.09834 0.001468 -5.0e-6 0.001468 -In 16.10226 13.17657 1.472 0.002528 0.000395 0.000106 -In 4.39326 16.09834 16.09834 -5.0e-6 0.001468 0.001468 -In 13.17657 16.10226 1.472 0.000395 0.002528 0.000106 -In 16.10226 1.472 13.17657 0.002528 0.000106 0.000395 -In 13.17657 1.472 16.10226 0.000395 0.000106 0.002528 -In 1.472 16.10226 13.17657 0.000106 0.002528 0.000395 -In 1.472 13.17657 16.10226 0.000106 0.000395 0.002528 -In 4.38906 1.46127 1.46127 0.001737 0.000277 0.000277 -In 1.46127 4.38906 1.46127 0.000277 0.001737 0.000277 -In 1.46127 1.46127 4.38906 0.000277 0.000277 0.001737 -In 16.10462 16.10462 16.10462 0.002412 0.002412 0.002412 -In 16.09898 1.46576 1.46576 0.001257 0.000752 0.000752 -In 1.46576 16.09898 1.46576 0.000752 0.001257 0.000752 -In 1.46576 1.46576 16.09898 0.000752 0.000752 0.001257 -P 11.77078 11.77078 8.80648 -0.013513 -0.013513 0.002043 -P 11.77078 8.80648 11.77078 -0.013513 0.002043 -0.013513 -P 8.80648 11.77078 11.77078 0.002043 -0.013513 -0.013513 -P 11.72882 8.78375 5.83767 0.007042 -0.019396 -0.006991 -P 11.72882 5.83767 8.78375 0.007042 -0.006991 -0.019396 -P 8.78375 11.72882 5.83767 -0.019396 0.007042 -0.006991 -P 8.78375 5.83767 11.72882 -0.019396 -0.006991 0.007042 -P 5.83767 11.72882 8.78375 -0.006991 0.007042 -0.019396 -P 5.83767 8.78375 11.72882 -0.006991 -0.019396 0.007042 -P 8.75716 5.78739 5.78739 0.002875 -0.001198 -0.001198 -P 5.78739 8.75716 5.78739 -0.001198 0.002875 -0.001198 -P 5.78739 5.78739 8.75716 -0.001198 -0.001198 0.002875 -P 14.6365 8.78659 8.78659 0.002631 0.003592 0.003592 -P 8.78659 14.6365 8.78659 0.003592 0.002631 0.003592 -P 8.78659 8.78659 14.6365 0.003592 0.003592 0.002631 -P 8.78056 8.78056 2.92652 -0.002561 -0.002561 -0.009561 -P 8.78056 2.92652 8.78056 -0.002561 -0.009561 -0.002561 -P 2.92652 8.78056 8.78056 -0.009561 -0.002561 -0.002561 -P 14.6537 11.72352 11.72352 -0.010865 -0.004108 -0.004108 -P 11.72352 14.6537 11.72352 -0.004108 -0.010865 -0.004108 -P 11.72352 11.72352 14.6537 -0.004108 -0.004108 -0.010865 -P 14.63128 11.70502 5.85995 0.003509 0.011708 0.001849 -P 11.70502 14.63128 5.85995 0.011708 0.003509 0.001849 -P 14.63128 5.85995 11.70502 0.003509 0.001849 0.011708 -P 11.70502 5.85995 14.63128 0.011708 0.001849 0.003509 -P 5.85995 14.63128 11.70502 0.001849 0.003509 0.011708 -P 5.85995 11.70502 14.63128 0.001849 0.011708 0.003509 -P 14.63419 5.85588 5.85588 0.012075 -0.003197 -0.003197 -P 11.70747 11.70747 2.93003 0.004589 0.004589 -0.006557 -P 11.70747 2.93003 11.70747 0.004589 -0.006557 0.004589 -P 5.85588 14.63419 5.85588 -0.003197 0.012075 -0.003197 -P 5.85588 5.85588 14.63419 -0.003197 -0.003197 0.012075 -P 2.93003 11.70747 11.70747 -0.006557 0.004589 0.004589 -P 11.71052 5.85542 2.92712 -0.002647 -0.007624 -0.008261 -P 11.71052 2.92712 5.85542 -0.002647 -0.008261 -0.007624 -P 5.85542 11.71052 2.92712 -0.007624 -0.002647 -0.008261 -P 2.92712 11.71052 5.85542 -0.008261 -0.002647 -0.007624 -P 5.85542 2.92712 11.71052 -0.007624 -0.008261 -0.002647 -P 2.92712 5.85542 11.71052 -0.008261 -0.007624 -0.002647 -P 5.84207 5.84207 2.90953 0.001864 0.001864 0.005638 -P 5.84207 2.90953 5.84207 0.001864 0.005638 0.001864 -P 2.90953 5.84207 5.84207 0.005638 0.001864 0.001864 -P 14.666 14.666 8.77952 -0.007087 -0.007087 -0.005164 -P 14.666 8.77952 14.666 -0.007087 -0.005164 -0.007087 -P 8.77952 14.666 14.666 -0.005164 -0.007087 -0.007087 -P 14.64482 8.78647 2.91903 0.013645 0.005757 -0.010858 -P 14.64482 2.91903 8.78647 0.013645 -0.010858 0.005757 -P 8.78647 14.64482 2.91903 0.005757 0.013645 -0.010858 -P 8.78647 2.91903 14.64482 0.005757 -0.010858 0.013645 -P 2.91903 14.64482 8.78647 -0.010858 0.013645 0.005757 -P 2.91903 8.78647 14.64482 -0.010858 0.005757 0.013645 -P 8.7699 2.90212 2.90212 -0.002059 -1.0e-5 -1.0e-5 -P 2.90212 8.7699 2.90212 -1.0e-5 -0.002059 -1.0e-5 -P 2.90212 2.90212 8.7699 -1.0e-5 -1.0e-5 -0.002059 -P 0.00175 11.70969 8.78324 -0.002164 0.002198 -0.000476 -P 0.00175 8.78324 11.70969 -0.002164 -0.000476 0.002198 -P 11.70969 0.00175 8.78324 0.002198 -0.002164 -0.000476 -P 8.78324 0.00175 11.70969 -0.000476 -0.002164 0.002198 -P 11.70969 8.78324 0.00175 0.002198 -0.000476 -0.002164 -P 8.78324 11.70969 0.00175 -0.000476 0.002198 -0.002164 -P 17.55999 8.78132 5.8551 -0.000567 0.002575 -0.001085 -P 17.55999 5.8551 8.78132 -0.000567 -0.001085 0.002575 -P 8.78132 17.55999 5.8551 0.002575 -0.000567 -0.001085 -P 5.8551 17.55999 8.78132 -0.001085 -0.000567 0.002575 -P 8.78132 5.8551 17.55999 0.002575 -0.001085 -0.000567 -P 5.8551 8.78132 17.55999 -0.001085 0.002575 -0.000567 -P 14.6431 14.6431 14.6431 -0.003658 -0.003658 -0.003658 -P 14.63503 14.63503 2.93366 -0.001227 -0.001227 0.000582 -P 14.63503 2.93366 14.63503 -0.001227 0.000582 -0.001227 -P 2.93366 14.63503 14.63503 0.000582 -0.001227 -0.001227 -P 14.63264 2.9276 2.9276 -0.00156 -0.000407 -0.000407 -P 2.9276 14.63264 2.9276 -0.000407 -0.00156 -0.000407 -P 2.9276 2.9276 14.63264 -0.000407 -0.000407 -0.00156 -P 2.9217 2.9217 2.9217 0.001864 0.001864 0.001864 -P 0.00995 14.64272 11.71313 -0.005025 -0.000864 -0.002285 -P 0.00995 11.71313 14.64272 -0.005025 -0.002285 -0.000864 -P 14.64272 0.00995 11.71313 -0.000864 -0.005025 -0.002285 -P 14.64272 11.71313 0.00995 -0.000864 -0.002285 -0.005025 -P 11.71313 0.00995 14.64272 -0.002285 -0.005025 -0.000864 -P 11.71313 14.64272 0.00995 -0.002285 -0.000864 -0.005025 -P 17.56072 14.63417 5.85461 -0.003082 -0.001918 -0.000506 -P 14.63417 17.56072 5.85461 -0.001918 -0.003082 -0.000506 -P 17.56072 5.85461 14.63417 -0.003082 -0.000506 -0.001918 -P 14.63417 5.85461 17.56072 -0.001918 -0.000506 -0.003082 -P 0.00194 11.70921 2.93091 -9.3e-5 0.000968 0.000345 -P 5.85461 17.56072 14.63417 -0.000506 -0.003082 -0.001918 -P 5.85461 14.63417 17.56072 -0.000506 -0.001918 -0.003082 -P 11.70921 0.00194 2.93091 0.000968 -9.3e-5 0.000345 -P 0.00194 2.93091 11.70921 -9.3e-5 0.000345 0.000968 -P 11.70921 2.93091 0.00194 0.000968 0.000345 -9.3e-5 -P 17.5544 5.84972 2.92212 0.003043 -0.000424 0.001981 -P 2.93091 0.00194 11.70921 0.000345 -9.3e-5 0.000968 -P 17.5544 2.92212 5.84972 0.003043 0.001981 -0.000424 -P 2.93091 11.70921 0.00194 0.000345 0.000968 -9.3e-5 -P 5.84972 17.5544 2.92212 -0.000424 0.003043 0.001981 -P 2.92212 17.5544 5.84972 0.001981 0.003043 -0.000424 -P 5.84972 2.92212 17.5544 -0.000424 0.001981 0.003043 -P 2.92212 5.84972 17.5544 0.001981 -0.000424 0.003043 -P 0.00381 0.00381 8.77818 -0.00198 -0.00198 0.001165 -P 0.00381 8.77818 0.00381 -0.00198 0.001165 -0.00198 -P 8.77818 0.00381 0.00381 0.001165 -0.00198 -0.00198 -P 0.00391 0.00391 14.63632 -0.000661 -0.000661 -0.001767 -P 0.00391 14.63632 0.00391 -0.000661 -0.001767 -0.000661 -P 14.63632 0.00391 0.00391 -0.001767 -0.000661 -0.000661 -P 17.56016 17.56016 2.92711 -0.001229 -0.001229 -0.000113 -P 17.56016 2.92711 17.56016 -0.001229 -0.000113 -0.001229 -P 2.92711 17.56016 17.56016 -0.000113 -0.001229 -0.001229 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95299642 stress="-7.13621 0.3316 0.3316 0.3316 -7.13621 0.3316 0.3316 0.3316 -7.13621" pbc="T T T" -In 8.80914 8.80914 8.80914 -0.012654 -0.012654 -0.012654 -In 10.3507 10.3507 10.3507 0.001209 0.001209 0.001209 -In 10.29502 7.19742 7.19742 0.02309 0.012992 0.012992 -In 7.19742 10.29502 7.19742 0.012992 0.02309 0.012992 -In 7.19742 7.19742 10.29502 0.012992 0.012992 0.02309 -In 13.16544 10.25042 7.33556 0.000227 -0.000654 -0.005701 -In 13.16544 7.33556 10.25042 0.000227 -0.005701 -0.000654 -In 10.25042 13.16544 7.33556 -0.000654 0.000227 -0.005701 -In 10.25042 7.33556 13.16544 -0.000654 -0.005701 0.000227 -In 7.33556 13.16544 10.25042 -0.005701 0.000227 -0.000654 -In 7.33556 10.25042 13.16544 -0.005701 -0.000654 0.000227 -In 10.24197 10.24197 4.39164 0.001161 0.001161 0.001794 -In 10.24197 4.39164 10.24197 0.001161 0.001794 0.001161 -In 4.39164 10.24197 10.24197 0.001794 0.001161 0.001161 -In 7.30754 7.30754 4.36632 0.001209 0.001209 0.011049 -In 7.30754 4.36632 7.30754 0.001209 0.011049 0.001209 -In 4.36632 7.30754 7.30754 0.011049 0.001209 0.001209 -In 13.22151 13.22151 10.26302 -0.000983 -0.000983 -0.000578 -In 13.22151 10.26302 13.22151 -0.000983 -0.000578 -0.000983 -In 10.26302 13.22151 13.22151 -0.000578 -0.000983 -0.000983 -In 13.19 7.31893 4.37498 0.00334 0.00288 -0.004529 -In 13.19 4.37498 7.31893 0.00334 -0.004529 0.00288 -In 7.31893 13.19 4.37498 0.00288 0.00334 -0.004529 -In 4.37498 13.19 7.31893 -0.004529 0.00334 0.00288 -In 7.31893 4.37498 13.19 0.00288 -0.004529 0.00334 -In 4.37498 7.31893 13.19 -0.004529 0.00288 0.00334 -In 10.25099 4.34766 4.34766 -0.002831 0.002801 0.002801 -In 4.34766 10.25099 4.34766 0.002801 -0.002831 0.002801 -In 4.34766 4.34766 10.25099 0.002801 0.002801 -0.002831 -In 16.09925 10.25139 10.25139 0.002458 -0.000684 -0.000684 -In 10.25139 16.09925 10.25139 -0.000684 0.002458 -0.000684 -In 10.25139 10.25139 16.09925 -0.000684 -0.000684 0.002458 -In 16.09525 7.3212 7.3212 0.00572 -0.00254 -0.00254 -In 13.17028 13.17028 4.39629 0.000395 0.000395 -0.001698 -In 13.17028 4.39629 13.17028 0.000395 -0.001698 0.000395 -In 7.3212 16.09525 7.3212 -0.00254 0.00572 -0.00254 -In 7.3212 7.3212 16.09525 -0.00254 -0.00254 0.00572 -In 4.39629 13.17028 13.17028 -0.001698 0.000395 0.000395 -In 10.2456 7.31785 1.46268 -0.000334 -0.001452 -0.001525 -In 7.31785 10.2456 1.46268 -0.001452 -0.000334 -0.001525 -In 10.2456 1.46268 7.31785 -0.000334 -0.001525 -0.001452 -In 7.31785 1.46268 10.2456 -0.001452 -0.001525 -0.000334 -In 1.46268 10.2456 7.31785 -0.001525 -0.000334 -0.001452 -In 1.46268 7.31785 10.2456 -0.001525 -0.001452 -0.000334 -In 4.38418 4.38418 4.38418 0.000487 0.000487 0.000487 -In 16.09823 13.17128 7.31917 0.003447 0.001048 -0.001186 -In 13.17128 16.09823 7.31917 0.001048 0.003447 -0.001186 -In 16.09823 7.31917 13.17128 0.003447 -0.001186 0.001048 -In 13.17128 7.31917 16.09823 0.001048 -0.001186 0.003447 -In 7.31917 16.09823 13.17128 -0.001186 0.003447 0.001048 -In 7.31917 13.17128 16.09823 -0.001186 0.001048 0.003447 -In 16.09705 10.24837 4.39451 0.006193 -0.002205 -0.002389 -In 16.09705 4.39451 10.24837 0.006193 -0.002389 -0.002205 -In 10.24837 16.09705 4.39451 -0.002205 0.006193 -0.002389 -In 10.24837 4.39451 16.09705 -0.002205 -0.002389 0.006193 -In 4.39451 16.09705 10.24837 -0.002389 0.006193 -0.002205 -In 4.39451 10.24837 16.09705 -0.002389 -0.002205 0.006193 -In 13.17246 10.248 1.46472 0.000733 0.000509 -0.001961 -In 10.248 13.17246 1.46472 0.000509 0.000733 -0.001961 -In 13.17246 1.46472 10.248 0.000733 -0.001961 0.000509 -In 10.248 1.46472 13.17246 0.000509 -0.001961 0.000733 -In 1.46472 13.17246 10.248 -0.001961 0.000733 0.000509 -In 1.46472 10.248 13.17246 -0.001961 0.000509 0.000733 -In 7.31447 4.38517 1.45174 0.00025 0.00071 0.000891 -In 7.31447 1.45174 4.38517 0.00025 0.000891 0.00071 -In 4.38517 7.31447 1.45174 0.00071 0.00025 0.000891 -In 4.38517 1.45174 7.31447 0.00071 0.000891 0.00025 -In 1.45174 7.31447 4.38517 0.000891 0.00025 0.00071 -In 1.45174 4.38517 7.31447 0.000891 0.00071 0.00025 -In 16.11419 13.18376 13.18376 0.000589 0.000754 0.000754 -In 13.18376 16.11419 13.18376 0.000754 0.000589 0.000754 -In 13.18376 13.18376 16.11419 0.000754 0.000754 0.000589 -In 16.09464 4.38987 4.38987 0.002344 -0.000731 -0.000731 -In 4.38987 16.09464 4.38987 -0.000731 0.002344 -0.000731 -In 4.38987 4.38987 16.09464 -0.000731 -0.000731 0.002344 -In 13.17389 4.39266 1.46299 0.000469 -0.002269 -0.001544 -In 13.17389 1.46299 4.39266 0.000469 -0.001544 -0.002269 -In 4.39266 13.17389 1.46299 -0.002269 0.000469 -0.001544 -In 1.46299 13.17389 4.39266 -0.001544 0.000469 -0.002269 -In 4.39266 1.46299 13.17389 -0.002269 -0.001544 0.000469 -In 1.46299 4.39266 13.17389 -0.001544 -0.002269 0.000469 -In 16.11496 16.11496 10.25313 0.001228 0.001228 0.002668 -In 16.11496 10.25313 16.11496 0.001228 0.002668 0.001228 -In 10.25313 16.11496 16.11496 0.002668 0.001228 0.001228 -In 16.09881 7.31665 1.45879 0.004252 -0.00118 -0.003068 -In 16.09881 1.45879 7.31665 0.004252 -0.003068 -0.00118 -In 7.31665 16.09881 1.45879 -0.00118 0.004252 -0.003068 -In 1.45879 16.09881 7.31665 -0.003068 0.004252 -0.00118 -In 7.31665 1.45879 16.09881 -0.00118 -0.003068 0.004252 -In 1.45879 7.31665 16.09881 -0.003068 -0.00118 0.004252 -In 10.25036 1.45513 1.45513 0.001252 -0.000535 -0.000535 -In 1.45513 10.25036 1.45513 -0.000535 0.001252 -0.000535 -In 1.45513 1.45513 10.25036 -0.000535 -0.000535 0.001252 -In 16.09841 16.09841 4.39328 7.7e-5 7.7e-5 -0.000482 -In 16.09841 4.39328 16.09841 7.7e-5 -0.000482 7.7e-5 -In 16.10237 13.17654 1.47194 -3.5e-5 -1.7e-5 -1.3e-5 -In 4.39328 16.09841 16.09841 -0.000482 7.7e-5 7.7e-5 -In 13.17654 16.10237 1.47194 -1.7e-5 -3.5e-5 -1.3e-5 -In 16.10237 1.47194 13.17654 -3.5e-5 -1.3e-5 -1.7e-5 -In 13.17654 1.47194 16.10237 -1.7e-5 -1.3e-5 -3.5e-5 -In 1.47194 16.10237 13.17654 -1.3e-5 -3.5e-5 -1.7e-5 -In 1.47194 13.17654 16.10237 -1.3e-5 -1.7e-5 -3.5e-5 -In 4.38919 1.46128 1.46128 0.000108 0.001072 0.001072 -In 1.46128 4.38919 1.46128 0.001072 0.000108 0.001072 -In 1.46128 1.46128 4.38919 0.001072 0.001072 0.000108 -In 16.10477 16.10477 16.10477 -0.000132 -0.000132 -0.000132 -In 16.09904 1.46582 1.46582 2.1e-5 0.000471 0.000471 -In 1.46582 16.09904 1.46582 0.000471 2.1e-5 0.000471 -In 1.46582 1.46582 16.09904 0.000471 0.000471 2.1e-5 -P 11.77032 11.77032 8.80526 -0.015287 -0.015287 0.001289 -P 11.77032 8.80526 11.77032 -0.015287 0.001289 -0.015287 -P 8.80526 11.77032 11.77032 0.001289 -0.015287 -0.015287 -P 11.73074 8.78321 5.8353 0.006259 -0.014101 -0.004179 -P 11.73074 5.8353 8.78321 0.006259 -0.004179 -0.014101 -P 8.78321 11.73074 5.8353 -0.014101 0.006259 -0.004179 -P 8.78321 5.8353 11.73074 -0.014101 -0.004179 0.006259 -P 5.8353 11.73074 8.78321 -0.004179 0.006259 -0.014101 -P 5.8353 8.78321 11.73074 -0.004179 -0.014101 0.006259 -P 8.75831 5.78785 5.78785 0.007271 0.007351 0.007351 -P 5.78785 8.75831 5.78785 0.007351 0.007271 0.007351 -P 5.78785 5.78785 8.75831 0.007351 0.007351 0.007271 -P 14.6371 8.7865 8.7865 0.001485 0.001052 0.001052 -P 8.7865 14.6371 8.7865 0.001052 0.001485 0.001052 -P 8.7865 8.7865 14.6371 0.001052 0.001052 0.001485 -P 8.78054 8.78054 2.92581 -0.003638 -0.003638 -0.005177 -P 8.78054 2.92581 8.78054 -0.003638 -0.005177 -0.003638 -P 2.92581 8.78054 8.78054 -0.005177 -0.003638 -0.003638 -P 14.65319 11.72316 11.72316 -0.006771 -0.003431 -0.003431 -P 11.72316 14.65319 11.72316 -0.003431 -0.006771 -0.003431 -P 11.72316 11.72316 14.65319 -0.003431 -0.003431 -0.006771 -P 14.6318 11.70562 5.85973 0.002919 0.007074 -0.001412 -P 11.70562 14.6318 5.85973 0.007074 0.002919 -0.001412 -P 14.6318 5.85973 11.70562 0.002919 -0.001412 0.007074 -P 11.70562 5.85973 14.6318 0.007074 -0.001412 0.002919 -P 5.85973 14.6318 11.70562 -0.001412 0.002919 0.007074 -P 5.85973 11.70562 14.6318 -0.001412 0.007074 0.002919 -P 14.63472 5.85567 5.85567 0.009164 -0.003332 -0.003332 -P 11.70762 11.70762 2.92972 0.005107 0.005107 -0.004435 -P 11.70762 2.92972 11.70762 0.005107 -0.004435 0.005107 -P 5.85567 14.63472 5.85567 -0.003332 0.009164 -0.003332 -P 5.85567 5.85567 14.63472 -0.003332 -0.003332 0.009164 -P 2.92972 11.70762 11.70762 -0.004435 0.005107 0.005107 -P 11.71051 5.85499 2.92674 -0.001758 -0.005858 -0.006423 -P 11.71051 2.92674 5.85499 -0.001758 -0.006423 -0.005858 -P 5.85499 11.71051 2.92674 -0.005858 -0.001758 -0.006423 -P 2.92674 11.71051 5.85499 -0.006423 -0.001758 -0.005858 -P 5.85499 2.92674 11.71051 -0.005858 -0.006423 -0.001758 -P 2.92674 5.85499 11.71051 -0.006423 -0.005858 -0.001758 -P 5.8423 5.8423 2.90992 0.003127 0.003127 0.003767 -P 5.8423 2.90992 5.8423 0.003127 0.003767 0.003127 -P 2.90992 5.8423 5.8423 0.003767 0.003127 0.003127 -P 14.66579 14.66579 8.77906 -0.004522 -0.004522 -0.003928 -P 14.66579 8.77906 14.66579 -0.004522 -0.003928 -0.004522 -P 8.77906 14.66579 14.66579 -0.003928 -0.004522 -0.004522 -P 14.64619 8.78696 2.91792 0.008334 0.004507 -0.008607 -P 14.64619 2.91792 8.78696 0.008334 -0.008607 0.004507 -P 8.78696 14.64619 2.91792 0.004507 0.008334 -0.008607 -P 8.78696 2.91792 14.64619 0.004507 -0.008607 0.008334 -P 2.91792 14.64619 8.78696 -0.008607 0.008334 0.004507 -P 2.91792 8.78696 14.64619 -0.008607 0.004507 0.008334 -P 8.76986 2.90192 2.90192 0.000466 6.9e-5 6.9e-5 -P 2.90192 8.76986 2.90192 6.9e-5 0.000466 6.9e-5 -P 2.90192 2.90192 8.76986 6.9e-5 6.9e-5 0.000466 -P 0.00183 11.70984 8.78315 -0.00058 0.001499 -0.000758 -P 0.00183 8.78315 11.70984 -0.00058 -0.000758 0.001499 -P 11.70984 0.00183 8.78315 0.001499 -0.00058 -0.000758 -P 8.78315 0.00183 11.70984 -0.000758 -0.00058 0.001499 -P 11.70984 8.78315 0.00183 0.001499 -0.000758 -0.00058 -P 8.78315 11.70984 0.00183 -0.000758 0.001499 -0.00058 -P 17.55993 8.78147 5.85501 0.000991 0.00151 -0.00068 -P 17.55993 5.85501 8.78147 0.000991 -0.00068 0.00151 -P 8.78147 17.55993 5.85501 0.00151 0.000991 -0.00068 -P 5.85501 17.55993 8.78147 -0.00068 0.000991 0.00151 -P 8.78147 5.85501 17.55993 0.00151 -0.00068 0.000991 -P 5.85501 8.78147 17.55993 -0.00068 0.00151 0.000991 -P 14.64294 14.64294 14.64294 -0.00166 -0.00166 -0.00166 -P 14.635 14.635 2.93364 -0.001005 -0.001005 -0.000222 -P 14.635 2.93364 14.635 -0.001005 -0.000222 -0.001005 -P 2.93364 14.635 14.635 -0.000222 -0.001005 -0.001005 -P 14.63258 2.92762 2.92762 -0.000435 0.000213 0.000213 -P 2.92762 14.63258 2.92762 0.000213 -0.000435 0.000213 -P 2.92762 2.92762 14.63258 0.000213 0.000213 -0.000435 -P 2.92182 2.92182 2.92182 0.000927 0.000927 0.000927 -P 0.00967 14.64267 11.71293 -0.002054 -0.001041 -0.000153 -P 0.00967 11.71293 14.64267 -0.002054 -0.000153 -0.001041 -P 14.64267 0.00967 11.71293 -0.001041 -0.002054 -0.000153 -P 14.64267 11.71293 0.00967 -0.001041 -0.000153 -0.002054 -P 11.71293 0.00967 14.64267 -0.000153 -0.002054 -0.001041 -P 11.71293 14.64267 0.00967 -0.000153 -0.001041 -0.002054 -P 17.56067 14.63415 5.85456 -0.001016 -0.000613 -0.000644 -P 14.63415 17.56067 5.85456 -0.000613 -0.001016 -0.000644 -P 17.56067 5.85456 14.63415 -0.001016 -0.000644 -0.000613 -P 14.63415 5.85456 17.56067 -0.000613 -0.000644 -0.001016 -P 0.00195 11.70922 2.93089 0.000459 0.002232 -0.001046 -P 5.85456 17.56067 14.63415 -0.000644 -0.001016 -0.000613 -P 5.85456 14.63415 17.56067 -0.000644 -0.000613 -0.001016 -P 11.70922 0.00195 2.93089 0.002232 0.000459 -0.001046 -P 0.00195 2.93089 11.70922 0.000459 -0.001046 0.002232 -P 11.70922 2.93089 0.00195 0.002232 -0.001046 0.000459 -P 17.55457 5.84977 2.92227 0.001529 -0.000748 0.000452 -P 2.93089 0.00195 11.70922 -0.001046 0.000459 0.002232 -P 17.55457 2.92227 5.84977 0.001529 0.000452 -0.000748 -P 2.93089 11.70922 0.00195 -0.001046 0.002232 0.000459 -P 5.84977 17.55457 2.92227 -0.000748 0.001529 0.000452 -P 2.92227 17.55457 5.84977 0.000452 0.001529 -0.000748 -P 5.84977 2.92227 17.55457 -0.000748 0.000452 0.001529 -P 2.92227 5.84977 17.55457 0.000452 -0.000748 0.001529 -P 0.00363 0.00363 8.77839 -0.001524 -0.001524 0.000888 -P 0.00363 8.77839 0.00363 -0.001524 0.000888 -0.001524 -P 8.77839 0.00363 0.00363 0.000888 -0.001524 -0.001524 -P 0.00389 0.00389 14.63625 0.000153 0.000153 -0.000542 -P 0.00389 14.63625 0.00389 0.000153 -0.000542 0.000153 -P 14.63625 0.00389 0.00389 -0.000542 0.000153 0.000153 -P 17.56011 17.56011 2.92713 -0.000257 -0.000257 2.4e-5 -P 17.56011 2.92713 17.56011 -0.000257 2.4e-5 -0.000257 -P 2.92713 17.56011 17.56011 2.4e-5 -0.000257 -0.000257 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.91341438 stress="-7.11029 0.66038 0.66038 0.66038 -7.11029 0.66038 0.66038 0.66038 -7.11029" pbc="T T T" -In 8.82764 8.82764 8.82764 -0.248476 -0.248476 -0.248476 -In 10.31331 10.31331 10.31331 0.44026 0.44026 0.44026 -In 10.25436 7.21487 7.21487 0.19065 -0.141462 -0.141462 -In 7.21487 10.25436 7.21487 -0.141462 0.19065 -0.141462 -In 7.21487 7.21487 10.25436 -0.141462 -0.141462 0.19065 -In 13.16153 10.25692 7.34235 -0.000573 -0.01513 -0.023886 -In 13.16153 7.34235 10.25692 -0.000573 -0.023886 -0.01513 -In 10.25692 13.16153 7.34235 -0.01513 -0.000573 -0.023886 -In 10.25692 7.34235 13.16153 -0.01513 -0.023886 -0.000573 -In 7.34235 13.16153 10.25692 -0.023886 -0.000573 -0.01513 -In 7.34235 10.25692 13.16153 -0.023886 -0.01513 -0.000573 -In 10.24234 10.24234 4.39197 0.00396 0.00396 0.014035 -In 10.24234 4.39197 10.24234 0.00396 0.014035 0.00396 -In 4.39197 10.24234 10.24234 0.014035 0.00396 0.00396 -In 7.30539 7.30539 4.36562 0.00481 0.00481 0.007602 -In 7.30539 4.36562 7.30539 0.00481 0.007602 0.00481 -In 4.36562 7.30539 7.30539 0.007602 0.00481 0.00481 -In 13.22027 13.22027 10.2611 0.014585 0.014585 0.033985 -In 13.22027 10.2611 13.22027 0.014585 0.033985 0.014585 -In 10.2611 13.22027 13.22027 0.033985 0.014585 0.014585 -In 13.18472 7.31857 4.38023 -0.01104 0.017245 0.011711 -In 13.18472 4.38023 7.31857 -0.01104 0.011711 0.017245 -In 7.31857 13.18472 4.38023 0.017245 -0.01104 0.011711 -In 4.38023 13.18472 7.31857 0.011711 -0.01104 0.017245 -In 7.31857 4.38023 13.18472 0.017245 0.011711 -0.01104 -In 4.38023 7.31857 13.18472 0.011711 0.017245 -0.01104 -In 10.24999 4.34819 4.34819 0.011936 0.002163 0.002163 -In 4.34819 10.24999 4.34819 0.002163 0.011936 0.002163 -In 4.34819 4.34819 10.24999 0.002163 0.002163 0.011936 -In 16.09732 10.2525 10.2525 0.003461 -0.004731 -0.004731 -In 10.2525 16.09732 10.2525 -0.004731 0.003461 -0.004731 -In 10.2525 10.2525 16.09732 -0.004731 -0.004731 0.003461 -In 16.09549 7.32267 7.32267 -0.001383 -0.005192 -0.005192 -In 13.17049 13.17049 4.39715 -0.001759 -0.001759 -0.003831 -In 13.17049 4.39715 13.17049 -0.001759 -0.003831 -0.001759 -In 7.32267 16.09549 7.32267 -0.005192 -0.001383 -0.005192 -In 7.32267 7.32267 16.09549 -0.005192 -0.005192 -0.001383 -In 4.39715 13.17049 13.17049 -0.003831 -0.001759 -0.001759 -In 10.24503 7.31841 1.46178 0.000611 -0.001804 0.004113 -In 7.31841 10.24503 1.46178 -0.001804 0.000611 0.004113 -In 10.24503 1.46178 7.31841 0.000611 0.004113 -0.001804 -In 7.31841 1.46178 10.24503 -0.001804 0.004113 0.000611 -In 1.46178 10.24503 7.31841 0.004113 0.000611 -0.001804 -In 1.46178 7.31841 10.24503 0.004113 -0.001804 0.000611 -In 4.38397 4.38397 4.38397 0.001457 0.001457 0.001457 -In 16.09741 13.17199 7.32014 0.001658 -0.005854 -0.005274 -In 13.17199 16.09741 7.32014 -0.005854 0.001658 -0.005274 -In 16.09741 7.32014 13.17199 0.001658 -0.005274 -0.005854 -In 13.17199 7.32014 16.09741 -0.005854 -0.005274 0.001658 -In 7.32014 16.09741 13.17199 -0.005274 0.001658 -0.005854 -In 7.32014 13.17199 16.09741 -0.005274 -0.005854 0.001658 -In 16.09762 10.24853 4.39524 -0.001133 -0.003994 -0.004084 -In 16.09762 4.39524 10.24853 -0.001133 -0.004084 -0.003994 -In 10.24853 16.09762 4.39524 -0.003994 -0.001133 -0.004084 -In 10.24853 4.39524 16.09762 -0.003994 -0.004084 -0.001133 -In 4.39524 16.09762 10.24853 -0.004084 -0.001133 -0.003994 -In 4.39524 10.24853 16.09762 -0.004084 -0.003994 -0.001133 -In 13.17221 10.24797 1.4635 0.000724 -0.000218 0.004583 -In 10.24797 13.17221 1.4635 -0.000218 0.000724 0.004583 -In 13.17221 1.4635 10.24797 0.000724 0.004583 -0.000218 -In 10.24797 1.4635 13.17221 -0.000218 0.004583 0.000724 -In 1.4635 13.17221 10.24797 0.004583 0.000724 -0.000218 -In 1.4635 10.24797 13.17221 0.004583 -0.000218 0.000724 -In 7.31409 4.38507 1.45154 0.002664 0.00112 0.000325 -In 7.31409 1.45154 4.38507 0.002664 0.000325 0.00112 -In 4.38507 7.31409 1.45154 0.00112 0.002664 0.000325 -In 4.38507 1.45154 7.31409 0.00112 0.000325 0.002664 -In 1.45154 7.31409 4.38507 0.000325 0.002664 0.00112 -In 1.45154 4.38507 7.31409 0.000325 0.00112 0.002664 -In 16.11462 13.18353 13.18353 -0.000493 0.004754 0.004754 -In 13.18353 16.11462 13.18353 0.004754 -0.000493 0.004754 -In 13.18353 13.18353 16.11462 0.004754 0.004754 -0.000493 -In 16.09505 4.389 4.389 -0.004094 0.006017 0.006017 -In 4.389 16.09505 4.389 0.006017 -0.004094 0.006017 -In 4.389 4.389 16.09505 0.006017 0.006017 -0.004094 -In 13.17437 4.39248 1.46224 -0.003749 0.00103 0.005651 -In 13.17437 1.46224 4.39248 -0.003749 0.005651 0.00103 -In 4.39248 13.17437 1.46224 0.00103 -0.003749 0.005651 -In 1.46224 13.17437 4.39248 0.005651 -0.003749 0.00103 -In 4.39248 1.46224 13.17437 0.00103 0.005651 -0.003749 -In 1.46224 4.39248 13.17437 0.005651 0.00103 -0.003749 -In 16.11578 16.11578 10.2526 0.001722 0.001722 0.013665 -In 16.11578 10.2526 16.11578 0.001722 0.013665 0.001722 -In 10.2526 16.11578 16.11578 0.013665 0.001722 0.001722 -In 16.09795 7.31577 1.45923 -0.002806 0.00747 0.00402 -In 16.09795 1.45923 7.31577 -0.002806 0.00402 0.00747 -In 7.31577 16.09795 1.45923 0.00747 -0.002806 0.00402 -In 1.45923 16.09795 7.31577 0.00402 -0.002806 0.00747 -In 7.31577 1.45923 16.09795 0.00747 0.00402 -0.002806 -In 1.45923 7.31577 16.09795 0.00402 0.00747 -0.002806 -In 10.24991 1.4558 1.4558 0.00648 0.000233 0.000233 -In 1.4558 10.24991 1.4558 0.000233 0.00648 0.000233 -In 1.4558 1.4558 10.24991 0.000233 0.000233 0.00648 -In 16.09821 16.09821 4.39322 0.001656 0.001656 0.000733 -In 16.09821 4.39322 16.09821 0.001656 0.000733 0.001656 -In 16.10221 13.1765 1.47236 0.002746 0.001786 -0.000899 -In 4.39322 16.09821 16.09821 0.000733 0.001656 0.001656 -In 13.1765 16.10221 1.47236 0.001786 0.002746 -0.000899 -In 16.10221 1.47236 13.1765 0.002746 -0.000899 0.001786 -In 13.1765 1.47236 16.10221 0.001786 -0.000899 0.002746 -In 1.47236 16.10221 13.1765 -0.000899 0.002746 0.001786 -In 1.47236 13.1765 16.10221 -0.000899 0.001786 0.002746 -In 4.38869 1.46117 1.46117 0.003962 0.001045 0.001045 -In 1.46117 4.38869 1.46117 0.001045 0.003962 0.001045 -In 1.46117 1.46117 4.38869 0.001045 0.001045 0.003962 -In 16.10438 16.10438 16.10438 0.00248 0.00248 0.00248 -In 16.09889 1.46547 1.46547 0.001008 0.002633 0.002633 -In 1.46547 16.09889 1.46547 0.002633 0.001008 0.002633 -In 1.46547 1.46547 16.09889 0.002633 0.002633 0.001008 -P 11.7694 11.7694 8.81817 -0.046221 -0.046221 -0.011059 -P 11.7694 8.81817 11.7694 -0.046221 -0.011059 -0.046221 -P 8.81817 11.7694 11.7694 -0.011059 -0.046221 -0.046221 -P 11.71965 8.7828 5.84901 0.01376 -0.019867 -0.015552 -P 11.71965 5.84901 8.7828 0.01376 -0.015552 -0.019867 -P 8.7828 11.71965 5.84901 -0.019867 0.01376 -0.015552 -P 8.7828 5.84901 11.71965 -0.019867 -0.015552 0.01376 -P 5.84901 11.71965 8.7828 -0.015552 0.01376 -0.019867 -P 5.84901 8.7828 11.71965 -0.015552 -0.019867 0.01376 -P 8.75681 5.78748 5.78748 -0.010125 0.006602 0.006602 -P 5.78748 8.75681 5.78748 0.006602 -0.010125 0.006602 -P 5.78748 5.78748 8.75681 0.006602 0.006602 -0.010125 -P 14.63594 8.78684 8.78684 0.000899 0.006543 0.006543 -P 8.78684 14.63594 8.78684 0.006543 0.000899 0.006543 -P 8.78684 8.78684 14.63594 0.006543 0.006543 0.000899 -P 8.77966 8.77966 2.92608 -0.000312 -0.000312 -0.002055 -P 8.77966 2.92608 8.77966 -0.000312 -0.002055 -0.000312 -P 2.92608 8.77966 8.77966 -0.002055 -0.000312 -0.000312 -P 14.65378 11.72482 11.72482 -0.010767 -0.005547 -0.005547 -P 11.72482 14.65378 11.72482 -0.005547 -0.010767 -0.005547 -P 11.72482 11.72482 14.65378 -0.005547 -0.005547 -0.010767 -P 14.63125 11.70516 5.85998 0.001117 0.006232 0.007337 -P 11.70516 14.63125 5.85998 0.006232 0.001117 0.007337 -P 14.63125 5.85998 11.70516 0.001117 0.007337 0.006232 -P 11.70516 5.85998 14.63125 0.006232 0.007337 0.001117 -P 5.85998 14.63125 11.70516 0.007337 0.001117 0.006232 -P 5.85998 11.70516 14.63125 0.007337 0.006232 0.001117 -P 14.63549 5.85619 5.85619 0.006761 -0.003434 -0.003434 -P 11.70825 11.70825 2.92906 0.000706 0.000706 -0.000511 -P 11.70825 2.92906 11.70825 0.000706 -0.000511 0.000706 -P 5.85619 14.63549 5.85619 -0.003434 0.006761 -0.003434 -P 5.85619 5.85619 14.63549 -0.003434 -0.003434 0.006761 -P 2.92906 11.70825 11.70825 -0.000511 0.000706 0.000706 -P 11.70959 5.85476 2.9263 -0.000633 -0.002492 -0.002373 -P 11.70959 2.9263 5.85476 -0.000633 -0.002373 -0.002492 -P 5.85476 11.70959 2.9263 -0.002492 -0.000633 -0.002373 -P 2.9263 11.70959 5.85476 -0.002373 -0.000633 -0.002492 -P 5.85476 2.9263 11.70959 -0.002492 -0.002373 -0.000633 -P 2.9263 5.85476 11.70959 -0.002373 -0.002492 -0.000633 -P 5.84159 5.84159 2.90891 -0.00183 -0.00183 0.001138 -P 5.84159 2.90891 5.84159 -0.00183 0.001138 -0.00183 -P 2.90891 5.84159 5.84159 0.001138 -0.00183 -0.00183 -P 14.66697 14.66697 8.78034 -0.012778 -0.012778 -0.004754 -P 14.66697 8.78034 14.66697 -0.012778 -0.004754 -0.012778 -P 8.78034 14.66697 14.66697 -0.004754 -0.012778 -0.012778 -P 14.6433 8.78726 2.92065 0.005097 -0.004577 -0.004463 -P 14.6433 2.92065 8.78726 0.005097 -0.004463 -0.004577 -P 8.78726 14.6433 2.92065 -0.004577 0.005097 -0.004463 -P 8.78726 2.92065 14.6433 -0.004577 -0.004463 0.005097 -P 2.92065 14.6433 8.78726 -0.004463 0.005097 -0.004577 -P 2.92065 8.78726 14.6433 -0.004463 -0.004577 0.005097 -P 8.7695 2.90238 2.90238 -0.003639 0.002396 0.002396 -P 2.90238 8.7695 2.90238 0.002396 -0.003639 0.002396 -P 2.90238 2.90238 8.7695 0.002396 0.002396 -0.003639 -P 0.00121 11.70968 8.78299 -0.002383 0.000863 0.002387 -P 0.00121 8.78299 11.70968 -0.002383 0.002387 0.000863 -P 11.70968 0.00121 8.78299 0.000863 -0.002383 0.002387 -P 8.78299 0.00121 11.70968 0.002387 -0.002383 0.000863 -P 11.70968 8.78299 0.00121 0.000863 0.002387 -0.002383 -P 8.78299 11.70968 0.00121 0.002387 0.000863 -0.002383 -P 17.56015 8.78122 5.85478 0.000217 0.000474 0.000657 -P 17.56015 5.85478 8.78122 0.000217 0.000657 0.000474 -P 8.78122 17.56015 5.85478 0.000474 0.000217 0.000657 -P 5.85478 17.56015 8.78122 0.000657 0.000217 0.000474 -P 8.78122 5.85478 17.56015 0.000474 0.000657 0.000217 -P 5.85478 8.78122 17.56015 0.000657 0.000474 0.000217 -P 14.64327 14.64327 14.64327 -0.003689 -0.003689 -0.003689 -P 14.63507 14.63507 2.93395 -0.001662 -0.001662 -0.000444 -P 14.63507 2.93395 14.63507 -0.001662 -0.000444 -0.001662 -P 2.93395 14.63507 14.63507 -0.000444 -0.001662 -0.001662 -P 14.63231 2.92757 2.92757 0.001179 -0.002343 -0.002343 -P 2.92757 14.63231 2.92757 -0.002343 0.001179 -0.002343 -P 2.92757 2.92757 14.63231 -0.002343 -0.002343 0.001179 -P 2.92179 2.92179 2.92179 -0.000604 -0.000604 -0.000604 -P 0.01022 14.64344 11.71334 -0.004438 -0.001767 -0.003115 -P 0.01022 11.71334 14.64344 -0.004438 -0.003115 -0.001767 -P 14.64344 0.01022 11.71334 -0.001767 -0.004438 -0.003115 -P 14.64344 11.71334 0.01022 -0.001767 -0.003115 -0.004438 -P 11.71334 0.01022 14.64344 -0.003115 -0.004438 -0.001767 -P 11.71334 14.64344 0.01022 -0.003115 -0.001767 -0.004438 -P 17.56021 14.63365 5.85464 -0.00142 0.002561 -0.000121 -P 14.63365 17.56021 5.85464 0.002561 -0.00142 -0.000121 -P 17.56021 5.85464 14.63365 -0.00142 -0.000121 0.002561 -P 14.63365 5.85464 17.56021 0.002561 -0.000121 -0.00142 -P 0.00219 11.70923 2.93091 -0.000809 -0.000336 -0.000907 -P 5.85464 17.56021 14.63365 -0.000121 -0.00142 0.002561 -P 5.85464 14.63365 17.56021 -0.000121 0.002561 -0.00142 -P 11.70923 0.00219 2.93091 -0.000336 -0.000809 -0.000907 -P 0.00219 2.93091 11.70923 -0.000809 -0.000907 -0.000336 -P 11.70923 2.93091 0.00219 -0.000336 -0.000907 -0.000809 -P 17.55445 5.84981 2.92221 0.002319 -0.003356 -0.001774 -P 2.93091 0.00219 11.70923 -0.000907 -0.000809 -0.000336 -P 17.55445 2.92221 5.84981 0.002319 -0.001774 -0.003356 -P 2.93091 11.70923 0.00219 -0.000907 -0.000336 -0.000809 -P 5.84981 17.55445 2.92221 -0.003356 0.002319 -0.001774 -P 2.92221 17.55445 5.84981 -0.001774 0.002319 -0.003356 -P 5.84981 2.92221 17.55445 -0.003356 -0.001774 0.002319 -P 2.92221 5.84981 17.55445 -0.001774 -0.003356 0.002319 -P 0.00442 0.00442 8.77849 -0.001862 -0.001862 -0.006868 -P 0.00442 8.77849 0.00442 -0.001862 -0.006868 -0.001862 -P 8.77849 0.00442 0.00442 -0.006868 -0.001862 -0.001862 -P 0.00407 0.00407 14.63617 -0.002113 -0.002113 -0.001484 -P 0.00407 14.63617 0.00407 -0.002113 -0.001484 -0.002113 -P 14.63617 0.00407 0.00407 -0.001484 -0.002113 -0.002113 -P 17.56004 17.56004 2.92728 -0.000853 -0.000853 -0.002169 -P 17.56004 2.92728 17.56004 -0.000853 -0.002169 -0.000853 -P 2.92728 17.56004 17.56004 -0.002169 -0.000853 -0.000853 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94040106 stress="-7.13971 0.46679 0.46679 0.46679 -7.13971 0.46679 0.46679 0.46679 -7.13971" pbc="T T T" -In 8.81566 8.81566 8.81566 -0.031344 -0.031344 -0.031344 -In 10.33455 10.33455 10.33455 0.129518 0.129518 0.129518 -In 10.26356 7.20805 7.20805 0.156116 -0.084133 -0.084133 -In 7.20805 10.26356 7.20805 -0.084133 0.156116 -0.084133 -In 7.20805 7.20805 10.26356 -0.084133 -0.084133 0.156116 -In 13.1615 10.25619 7.34119 0.004738 -0.023805 -0.01959 -In 13.1615 7.34119 10.25619 0.004738 -0.01959 -0.023805 -In 10.25619 13.1615 7.34119 -0.023805 0.004738 -0.01959 -In 10.25619 7.34119 13.1615 -0.023805 -0.01959 0.004738 -In 7.34119 13.1615 10.25619 -0.01959 0.004738 -0.023805 -In 7.34119 10.25619 13.1615 -0.01959 -0.023805 0.004738 -In 10.24253 10.24253 4.39265 -0.000566 -0.000566 0.009321 -In 10.24253 4.39265 10.24253 -0.000566 0.009321 -0.000566 -In 4.39265 10.24253 10.24253 0.009321 -0.000566 -0.000566 -In 7.30562 7.30562 4.36598 0.00494 0.00494 0.000987 -In 7.30562 4.36598 7.30562 0.00494 0.000987 0.00494 -In 4.36598 7.30562 7.30562 0.000987 0.00494 0.00494 -In 13.22097 13.22097 10.26274 0.007662 0.007662 0.014231 -In 13.22097 10.26274 13.22097 0.007662 0.014231 0.007662 -In 10.26274 13.22097 13.22097 0.014231 0.007662 0.007662 -In 13.18419 7.3194 4.38079 -5.3e-5 0.013674 0.002012 -In 13.18419 4.38079 7.3194 -5.3e-5 0.002012 0.013674 -In 7.3194 13.18419 4.38079 0.013674 -5.3e-5 0.002012 -In 4.38079 13.18419 7.3194 0.002012 -5.3e-5 0.013674 -In 7.3194 4.38079 13.18419 0.013674 0.002012 -5.3e-5 -In 4.38079 7.3194 13.18419 0.002012 0.013674 -5.3e-5 -In 10.25057 4.3483 4.3483 0.002378 0.000818 0.000818 -In 4.3483 10.25057 4.3483 0.000818 0.002378 0.000818 -In 4.3483 4.3483 10.25057 0.000818 0.000818 0.002378 -In 16.09748 10.25227 10.25227 0.005119 -0.003691 -0.003691 -In 10.25227 16.09748 10.25227 -0.003691 0.005119 -0.003691 -In 10.25227 10.25227 16.09748 -0.003691 -0.003691 0.005119 -In 16.09542 7.32242 7.32242 -0.001137 -0.003806 -0.003806 -In 13.1704 13.1704 4.39696 -0.000308 -0.000308 -0.003576 -In 13.1704 4.39696 13.1704 -0.000308 -0.003576 -0.000308 -In 7.32242 16.09542 7.32242 -0.003806 -0.001137 -0.003806 -In 7.32242 7.32242 16.09542 -0.003806 -0.003806 -0.001137 -In 4.39696 13.1704 13.1704 -0.003576 -0.000308 -0.000308 -In 10.24506 7.31832 1.46198 0.000486 -0.001602 0.002308 -In 7.31832 10.24506 1.46198 -0.001602 0.000486 0.002308 -In 10.24506 1.46198 7.31832 0.000486 0.002308 -0.001602 -In 7.31832 1.46198 10.24506 -0.001602 0.002308 0.000486 -In 1.46198 10.24506 7.31832 0.002308 0.000486 -0.001602 -In 1.46198 7.31832 10.24506 0.002308 -0.001602 0.000486 -In 4.38404 4.38404 4.38404 -0.000632 -0.000632 -0.000632 -In 16.09749 13.1717 7.31989 0.003862 -0.001931 -0.002706 -In 13.1717 16.09749 7.31989 -0.001931 0.003862 -0.002706 -In 16.09749 7.31989 13.1717 0.003862 -0.002706 -0.001931 -In 13.1717 7.31989 16.09749 -0.001931 -0.002706 0.003862 -In 7.31989 16.09749 13.1717 -0.002706 0.003862 -0.001931 -In 7.31989 13.1717 16.09749 -0.002706 -0.001931 0.003862 -In 16.09756 10.24833 4.39504 -0.001627 -0.004254 -0.003944 -In 16.09756 4.39504 10.24833 -0.001627 -0.003944 -0.004254 -In 10.24833 16.09756 4.39504 -0.004254 -0.001627 -0.003944 -In 10.24833 4.39504 16.09756 -0.004254 -0.003944 -0.001627 -In 4.39504 16.09756 10.24833 -0.003944 -0.001627 -0.004254 -In 4.39504 10.24833 16.09756 -0.003944 -0.004254 -0.001627 -In 13.17224 10.24796 1.46373 0.002657 -0.00177 0.004009 -In 10.24796 13.17224 1.46373 -0.00177 0.002657 0.004009 -In 13.17224 1.46373 10.24796 0.002657 0.004009 -0.00177 -In 10.24796 1.46373 13.17224 -0.00177 0.004009 0.002657 -In 1.46373 13.17224 10.24796 0.004009 0.002657 -0.00177 -In 1.46373 10.24796 13.17224 0.004009 -0.00177 0.002657 -In 7.31422 4.38512 1.45156 0.001237 -0.000808 -0.000333 -In 7.31422 1.45156 4.38512 0.001237 -0.000333 -0.000808 -In 4.38512 7.31422 1.45156 -0.000808 0.001237 -0.000333 -In 4.38512 1.45156 7.31422 -0.000808 -0.000333 0.001237 -In 1.45156 7.31422 4.38512 -0.000333 0.001237 -0.000808 -In 1.45156 4.38512 7.31422 -0.000333 -0.000808 0.001237 -In 16.1146 13.18375 13.18375 0.00088 0.003931 0.003931 -In 13.18375 16.1146 13.18375 0.003931 0.00088 0.003931 -In 13.18375 13.18375 16.1146 0.003931 0.003931 0.00088 -In 16.09485 4.38929 4.38929 -0.001129 0.002802 0.002802 -In 4.38929 16.09485 4.38929 0.002802 -0.001129 0.002802 -In 4.38929 4.38929 16.09485 0.002802 0.002802 -0.001129 -In 13.17419 4.39253 1.46251 -0.001207 0.000373 0.002821 -In 13.17419 1.46251 4.39253 -0.001207 0.002821 0.000373 -In 4.39253 13.17419 1.46251 0.000373 -0.001207 0.002821 -In 1.46251 13.17419 4.39253 0.002821 -0.001207 0.000373 -In 4.39253 1.46251 13.17419 0.000373 0.002821 -0.001207 -In 1.46251 4.39253 13.17419 0.002821 0.000373 -0.001207 -In 16.11586 16.11586 10.25326 0.000201 0.000201 0.004375 -In 16.11586 10.25326 16.11586 0.000201 0.004375 0.000201 -In 10.25326 16.11586 16.11586 0.004375 0.000201 0.000201 -In 16.09781 7.31613 1.45942 -0.000551 0.005367 0.002499 -In 16.09781 1.45942 7.31613 -0.000551 0.002499 0.005367 -In 7.31613 16.09781 1.45942 0.005367 -0.000551 0.002499 -In 1.45942 16.09781 7.31613 0.002499 -0.000551 0.005367 -In 7.31613 1.45942 16.09781 0.005367 0.002499 -0.000551 -In 1.45942 7.31613 16.09781 0.002499 0.005367 -0.000551 -In 10.25022 1.45581 1.45581 0.000656 -0.000535 -0.000535 -In 1.45581 10.25022 1.45581 -0.000535 0.000656 -0.000535 -In 1.45581 1.45581 10.25022 -0.000535 -0.000535 0.000656 -In 16.09829 16.09829 4.39325 0.001035 0.001035 -0.000219 -In 16.09829 4.39325 16.09829 0.001035 -0.000219 0.001035 -In 16.10234 13.17659 1.47231 0.001152 0.001123 -0.000861 -In 4.39325 16.09829 16.09829 -0.000219 0.001035 0.001035 -In 13.17659 16.10234 1.47231 0.001123 0.001152 -0.000861 -In 16.10234 1.47231 13.17659 0.001152 -0.000861 0.001123 -In 13.17659 1.47231 16.10234 0.001123 -0.000861 0.001152 -In 1.47231 16.10234 13.17659 -0.000861 0.001152 0.001123 -In 1.47231 13.17659 16.10234 -0.000861 0.001123 0.001152 -In 4.38888 1.46122 1.46122 0.001583 0.000668 0.000668 -In 1.46122 4.38888 1.46122 0.000668 0.001583 0.000668 -In 1.46122 1.46122 4.38888 0.000668 0.000668 0.001583 -In 16.1045 16.1045 16.1045 0.001556 0.001556 0.001556 -In 16.09894 1.4656 1.4656 0.000827 0.001229 0.001229 -In 1.4656 16.09894 1.4656 0.001229 0.000827 0.001229 -In 1.4656 1.4656 16.09894 0.001229 0.001229 0.000827 -P 11.76717 11.76717 8.81763 0.004438 0.004438 -0.037545 -P 11.76717 8.81763 11.76717 0.004438 -0.037545 0.004438 -P 8.81763 11.76717 11.76717 -0.037545 0.004438 0.004438 -P 11.72031 8.78184 5.84826 0.025446 -0.007118 -0.029785 -P 11.72031 5.84826 8.78184 0.025446 -0.029785 -0.007118 -P 8.78184 11.72031 5.84826 -0.007118 0.025446 -0.029785 -P 8.78184 5.84826 11.72031 -0.007118 -0.029785 0.025446 -P 5.84826 11.72031 8.78184 -0.029785 0.025446 -0.007118 -P 5.84826 8.78184 11.72031 -0.029785 -0.007118 0.025446 -P 8.75632 5.7878 5.7878 -0.010174 -0.009276 -0.009276 -P 5.7878 8.75632 5.7878 -0.009276 -0.010174 -0.009276 -P 5.7878 5.7878 8.75632 -0.009276 -0.009276 -0.010174 -P 14.63598 8.78715 8.78715 -0.002645 0.003143 0.003143 -P 8.78715 14.63598 8.78715 0.003143 -0.002645 0.003143 -P 8.78715 8.78715 14.63598 0.003143 0.003143 -0.002645 -P 8.77965 8.77965 2.92598 0.002018 0.002018 0.001879 -P 8.77965 2.92598 8.77965 0.002018 0.001879 0.002018 -P 2.92598 8.77965 8.77965 0.001879 0.002018 0.002018 -P 14.65326 11.72455 11.72455 -0.004225 -0.005507 -0.005507 -P 11.72455 14.65326 11.72455 -0.005507 -0.004225 -0.005507 -P 11.72455 11.72455 14.65326 -0.005507 -0.005507 -0.004225 -P 14.6313 11.70546 5.86033 -0.0032 0.003198 0.004205 -P 11.70546 14.6313 5.86033 0.003198 -0.0032 0.004205 -P 14.6313 5.86033 11.70546 -0.0032 0.004205 0.003198 -P 11.70546 5.86033 14.6313 0.003198 0.004205 -0.0032 -P 5.86033 14.6313 11.70546 0.004205 -0.0032 0.003198 -P 5.86033 11.70546 14.6313 0.004205 0.003198 -0.0032 -P 14.63582 5.85602 5.85602 -0.001344 -0.001798 -0.001798 -P 11.70828 11.70828 2.92904 -0.000969 -0.000969 0.00203 -P 11.70828 2.92904 11.70828 -0.000969 0.00203 -0.000969 -P 5.85602 14.63582 5.85602 -0.001798 -0.001344 -0.001798 -P 5.85602 5.85602 14.63582 -0.001798 -0.001798 -0.001344 -P 2.92904 11.70828 11.70828 0.00203 -0.000969 -0.000969 -P 11.70955 5.85464 2.92618 0.001909 0.001258 0.000615 -P 11.70955 2.92618 5.85464 0.001909 0.000615 0.001258 -P 5.85464 11.70955 2.92618 0.001258 0.001909 0.000615 -P 2.92618 11.70955 5.85464 0.000615 0.001909 0.001258 -P 5.85464 2.92618 11.70955 0.001258 0.000615 0.001909 -P 2.92618 5.85464 11.70955 0.000615 0.001258 0.001909 -P 5.8415 5.8415 2.90896 0.0014 0.0014 0.003782 -P 5.8415 2.90896 5.8415 0.0014 0.003782 0.0014 -P 2.90896 5.8415 5.8415 0.003782 0.0014 0.0014 -P 14.66635 14.66635 8.78011 -0.008214 -0.008214 -0.002791 -P 14.66635 8.78011 14.66635 -0.008214 -0.002791 -0.008214 -P 8.78011 14.66635 14.66635 -0.002791 -0.008214 -0.008214 -P 14.64355 8.78704 2.92043 0.002948 -0.004118 -0.003978 -P 14.64355 2.92043 8.78704 0.002948 -0.003978 -0.004118 -P 8.78704 14.64355 2.92043 -0.004118 0.002948 -0.003978 -P 8.78704 2.92043 14.64355 -0.004118 -0.003978 0.002948 -P 2.92043 14.64355 8.78704 -0.003978 0.002948 -0.004118 -P 2.92043 8.78704 14.64355 -0.003978 -0.004118 0.002948 -P 8.76933 2.90249 2.90249 0.000526 0.001238 0.001238 -P 2.90249 8.76933 2.90249 0.001238 0.000526 0.001238 -P 2.90249 2.90249 8.76933 0.001238 0.001238 0.000526 -P 0.0011 11.70973 8.7831 -0.000536 0.000298 0.001787 -P 0.0011 8.7831 11.70973 -0.000536 0.001787 0.000298 -P 11.70973 0.0011 8.7831 0.000298 -0.000536 0.001787 -P 8.7831 0.0011 11.70973 0.001787 -0.000536 0.000298 -P 11.70973 8.7831 0.0011 0.000298 0.001787 -0.000536 -P 8.7831 11.70973 0.0011 0.001787 0.000298 -0.000536 -P 17.56016 8.78124 5.85481 -0.000444 0.001156 0.001572 -P 17.56016 5.85481 8.78124 -0.000444 0.001572 0.001156 -P 8.78124 17.56016 5.85481 0.001156 -0.000444 0.001572 -P 5.85481 17.56016 8.78124 0.001572 -0.000444 0.001156 -P 8.78124 5.85481 17.56016 0.001156 0.001572 -0.000444 -P 5.85481 8.78124 17.56016 0.001572 0.001156 -0.000444 -P 14.64309 14.64309 14.64309 -0.002224 -0.002224 -0.002224 -P 14.63499 14.63499 2.93392 -0.001024 -0.001024 -0.000522 -P 14.63499 2.93392 14.63499 -0.001024 -0.000522 -0.001024 -P 2.93392 14.63499 14.63499 -0.000522 -0.001024 -0.001024 -P 14.63236 2.92746 2.92746 0.000719 -0.000397 -0.000397 -P 2.92746 14.63236 2.92746 -0.000397 0.000719 -0.000397 -P 2.92746 2.92746 14.63236 -0.000397 -0.000397 0.000719 -P 2.92176 2.92176 2.92176 -7.1e-5 -7.1e-5 -7.1e-5 -P 0.01 14.64336 11.71319 -0.002544 -0.003661 -0.000605 -P 0.01 11.71319 14.64336 -0.002544 -0.000605 -0.003661 -P 14.64336 0.01 11.71319 -0.003661 -0.002544 -0.000605 -P 14.64336 11.71319 0.01 -0.003661 -0.000605 -0.002544 -P 11.71319 0.01 14.64336 -0.000605 -0.002544 -0.003661 -P 11.71319 14.64336 0.01 -0.000605 -0.003661 -0.002544 -P 17.56014 14.63377 5.85463 0.000129 0.000618 2.2e-5 -P 14.63377 17.56014 5.85463 0.000618 0.000129 2.2e-5 -P 17.56014 5.85463 14.63377 0.000129 2.2e-5 0.000618 -P 14.63377 5.85463 17.56014 0.000618 2.2e-5 0.000129 -P 0.00216 11.70922 2.93087 -0.001419 0.000898 0.000687 -P 5.85463 17.56014 14.63377 2.2e-5 0.000129 0.000618 -P 5.85463 14.63377 17.56014 2.2e-5 0.000618 0.000129 -P 11.70922 0.00216 2.93087 0.000898 -0.001419 0.000687 -P 0.00216 2.93087 11.70922 -0.001419 0.000687 0.000898 -P 11.70922 2.93087 0.00216 0.000898 0.000687 -0.001419 -P 17.55456 5.84965 2.92213 0.000518 -0.001227 -0.000242 -P 2.93087 0.00216 11.70922 0.000687 -0.001419 0.000898 -P 17.55456 2.92213 5.84965 0.000518 -0.000242 -0.001227 -P 2.93087 11.70922 0.00216 0.000687 0.000898 -0.001419 -P 5.84965 17.55456 2.92213 -0.001227 0.000518 -0.000242 -P 2.92213 17.55456 5.84965 -0.000242 0.000518 -0.001227 -P 5.84965 2.92213 17.55456 -0.001227 -0.000242 0.000518 -P 2.92213 5.84965 17.55456 -0.000242 -0.001227 0.000518 -P 0.00433 0.00433 8.77816 -0.002344 -0.002344 -0.00261 -P 0.00433 8.77816 0.00433 -0.002344 -0.00261 -0.002344 -P 8.77816 0.00433 0.00433 -0.00261 -0.002344 -0.002344 -P 0.00397 0.00397 14.6361 -0.001111 -0.001111 -6.1e-5 -P 0.00397 14.6361 0.00397 -0.001111 -6.1e-5 -0.001111 -P 14.6361 0.00397 0.00397 -6.1e-5 -0.001111 -0.001111 -P 17.56 17.56 2.92718 -8.8e-5 -8.8e-5 -0.001063 -P 17.56 2.92718 17.56 -8.8e-5 -0.001063 -8.8e-5 -P 2.92718 17.56 17.56 -0.001063 -8.8e-5 -8.8e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94231334 stress="-7.14061 0.34006 0.34006 0.34006 -7.14061 0.34006 0.34006 0.34006 -7.14061" pbc="T T T" -In 8.80725 8.80725 8.80725 0.079307 0.079307 0.079307 -In 10.34944 10.34944 10.34944 -0.046117 -0.046117 -0.046117 -In 10.27001 7.20327 7.20327 0.132049 -0.041188 -0.041188 -In 7.20327 10.27001 7.20327 -0.041188 0.132049 -0.041188 -In 7.20327 7.20327 10.27001 -0.041188 -0.041188 0.132049 -In 13.16148 10.25568 7.34039 0.009057 -0.031427 -0.017812 -In 13.16148 7.34039 10.25568 0.009057 -0.017812 -0.031427 -In 10.25568 13.16148 7.34039 -0.031427 0.009057 -0.017812 -In 10.25568 7.34039 13.16148 -0.031427 -0.017812 0.009057 -In 7.34039 13.16148 10.25568 -0.017812 0.009057 -0.031427 -In 7.34039 10.25568 13.16148 -0.017812 -0.031427 0.009057 -In 10.24267 10.24267 4.39312 -0.003742 -0.003742 0.006251 -In 10.24267 4.39312 10.24267 -0.003742 0.006251 -0.003742 -In 4.39312 10.24267 10.24267 0.006251 -0.003742 -0.003742 -In 7.30578 7.30578 4.36624 0.004929 0.004929 -0.003995 -In 7.30578 4.36624 7.30578 0.004929 -0.003995 0.004929 -In 4.36624 7.30578 7.30578 -0.003995 0.004929 0.004929 -In 13.22147 13.22147 10.26389 0.004145 0.004145 0.002674 -In 13.22147 10.26389 13.22147 0.004145 0.002674 0.004145 -In 10.26389 13.22147 13.22147 0.002674 0.004145 0.004145 -In 13.18381 7.31998 4.38119 0.007667 0.011869 -0.004607 -In 13.18381 4.38119 7.31998 0.007667 -0.004607 0.011869 -In 7.31998 13.18381 4.38119 0.011869 0.007667 -0.004607 -In 4.38119 13.18381 7.31998 -0.004607 0.007667 0.011869 -In 7.31998 4.38119 13.18381 0.011869 -0.004607 0.007667 -In 4.38119 7.31998 13.18381 -0.004607 0.011869 0.007667 -In 10.25097 4.34837 4.34837 -0.00412 -0.000161 -0.000161 -In 4.34837 10.25097 4.34837 -0.000161 -0.00412 -0.000161 -In 4.34837 4.34837 10.25097 -0.000161 -0.000161 -0.00412 -In 16.0976 10.25211 10.25211 0.006577 -0.003184 -0.003184 -In 10.25211 16.0976 10.25211 -0.003184 0.006577 -0.003184 -In 10.25211 10.25211 16.0976 -0.003184 -0.003184 0.006577 -In 16.09538 7.32224 7.32224 -0.000946 -0.003132 -0.003132 -In 13.17034 13.17034 4.39683 0.000621 0.000621 -0.003642 -In 13.17034 4.39683 13.17034 0.000621 -0.003642 0.000621 -In 7.32224 16.09538 7.32224 -0.003132 -0.000946 -0.003132 -In 7.32224 7.32224 16.09538 -0.003132 -0.003132 -0.000946 -In 4.39683 13.17034 13.17034 -0.003642 0.000621 0.000621 -In 10.24508 7.31826 1.46212 0.000317 -0.00152 0.001202 -In 7.31826 10.24508 1.46212 -0.00152 0.000317 0.001202 -In 10.24508 1.46212 7.31826 0.000317 0.001202 -0.00152 -In 7.31826 1.46212 10.24508 -0.00152 0.001202 0.000317 -In 1.46212 10.24508 7.31826 0.001202 0.000317 -0.00152 -In 1.46212 7.31826 10.24508 0.001202 -0.00152 0.000317 -In 4.38409 4.38409 4.38409 -0.002132 -0.002132 -0.002132 -In 16.09754 13.17151 7.31971 0.005773 0.000552 -0.001184 -In 13.17151 16.09754 7.31971 0.000552 0.005773 -0.001184 -In 16.09754 7.31971 13.17151 0.005773 -0.001184 0.000552 -In 13.17151 7.31971 16.09754 0.000552 -0.001184 0.005773 -In 7.31971 16.09754 13.17151 -0.001184 0.005773 0.000552 -In 7.31971 13.17151 16.09754 -0.001184 0.000552 0.005773 -In 16.09752 10.2482 4.3949 -0.001954 -0.004819 -0.004052 -In 16.09752 4.3949 10.2482 -0.001954 -0.004052 -0.004819 -In 10.2482 16.09752 4.3949 -0.004819 -0.001954 -0.004052 -In 10.2482 4.3949 16.09752 -0.004819 -0.004052 -0.001954 -In 4.3949 16.09752 10.2482 -0.004052 -0.001954 -0.004819 -In 4.3949 10.2482 16.09752 -0.004052 -0.004819 -0.001954 -In 13.17227 10.24795 1.46388 0.0041 -0.002938 0.003941 -In 10.24795 13.17227 1.46388 -0.002938 0.0041 0.003941 -In 13.17227 1.46388 10.24795 0.0041 0.003941 -0.002938 -In 10.24795 1.46388 13.17227 -0.002938 0.003941 0.0041 -In 1.46388 13.17227 10.24795 0.003941 0.0041 -0.002938 -In 1.46388 10.24795 13.17227 0.003941 -0.002938 0.0041 -In 7.31431 4.38516 1.45157 0.000212 -0.002197 -0.000847 -In 7.31431 1.45157 4.38516 0.000212 -0.000847 -0.002197 -In 4.38516 7.31431 1.45157 -0.002197 0.000212 -0.000847 -In 4.38516 1.45157 7.31431 -0.002197 -0.000847 0.000212 -In 1.45157 7.31431 4.38516 -0.000847 0.000212 -0.002197 -In 1.45157 4.38516 7.31431 -0.000847 -0.002197 0.000212 -In 16.11458 13.18392 13.18392 0.002091 0.003613 0.003613 -In 13.18392 16.11458 13.18392 0.003613 0.002091 0.003613 -In 13.18392 13.18392 16.11458 0.003613 0.003613 0.002091 -In 16.09471 4.3895 4.3895 0.000899 0.000686 0.000686 -In 4.3895 16.09471 4.3895 0.000686 0.000899 0.000686 -In 4.3895 4.3895 16.09471 0.000686 0.000686 0.000899 -In 13.17406 4.39256 1.4627 0.000453 -4.8e-5 0.00097 -In 13.17406 1.4627 4.39256 0.000453 0.00097 -4.8e-5 -In 4.39256 13.17406 1.4627 -4.8e-5 0.000453 0.00097 -In 1.4627 13.17406 4.39256 0.00097 0.000453 -4.8e-5 -In 4.39256 1.4627 13.17406 -4.8e-5 0.00097 0.000453 -In 1.4627 4.39256 13.17406 0.00097 -4.8e-5 0.000453 -In 16.11592 16.11592 10.25372 -0.000473 -0.000473 -0.001559 -In 16.11592 10.25372 16.11592 -0.000473 -0.001559 -0.000473 -In 10.25372 16.11592 16.11592 -0.001559 -0.000473 -0.000473 -In 16.09772 7.31639 1.45956 0.000955 0.004383 0.001675 -In 16.09772 1.45956 7.31639 0.000955 0.001675 0.004383 -In 7.31639 16.09772 1.45956 0.004383 0.000955 0.001675 -In 1.45956 16.09772 7.31639 0.001675 0.000955 0.004383 -In 7.31639 1.45956 16.09772 0.004383 0.001675 0.000955 -In 1.45956 7.31639 16.09772 0.001675 0.004383 0.000955 -In 10.25044 1.45582 1.45582 -0.003589 -0.001111 -0.001111 -In 1.45582 10.25044 1.45582 -0.001111 -0.003589 -0.001111 -In 1.45582 1.45582 10.25044 -0.001111 -0.001111 -0.003589 -In 16.09835 16.09835 4.39328 0.000617 0.000617 -0.000879 -In 16.09835 4.39328 16.09835 0.000617 -0.000879 0.000617 -In 16.10243 13.17665 1.47228 9.6e-5 0.000662 -0.000778 -In 4.39328 16.09835 16.09835 -0.000879 0.000617 0.000617 -In 13.17665 16.10243 1.47228 0.000662 9.6e-5 -0.000778 -In 16.10243 1.47228 13.17665 9.6e-5 -0.000778 0.000662 -In 13.17665 1.47228 16.10243 0.000662 -0.000778 9.6e-5 -In 1.47228 16.10243 13.17665 -0.000778 9.6e-5 0.000662 -In 1.47228 13.17665 16.10243 -0.000778 0.000662 9.6e-5 -In 4.38901 1.46125 1.46125 -8.7e-5 0.000455 0.000455 -In 1.46125 4.38901 1.46125 0.000455 -8.7e-5 0.000455 -In 1.46125 1.46125 4.38901 0.000455 0.000455 -8.7e-5 -In 16.10458 16.10458 16.10458 0.00095 0.00095 0.00095 -In 16.09898 1.46569 1.46569 0.000712 0.000333 0.000333 -In 1.46569 16.09898 1.46569 0.000333 0.000712 0.000333 -In 1.46569 1.46569 16.09898 0.000333 0.000333 0.000712 -P 11.7656 11.7656 8.81726 0.036611 0.036611 -0.058349 -P 11.7656 8.81726 11.7656 0.036611 -0.058349 0.036611 -P 8.81726 11.7656 11.7656 -0.058349 0.036611 0.036611 -P 11.72078 8.78117 5.84773 0.035025 0.001402 -0.041056 -P 11.72078 5.84773 8.78117 0.035025 -0.041056 0.001402 -P 8.78117 11.72078 5.84773 0.001402 0.035025 -0.041056 -P 8.78117 5.84773 11.72078 0.001402 -0.041056 0.035025 -P 5.84773 11.72078 8.78117 -0.041056 0.035025 0.001402 -P 5.84773 8.78117 11.72078 -0.041056 0.001402 0.035025 -P 8.75598 5.78802 5.78802 -0.010458 -0.019731 -0.019731 -P 5.78802 8.75598 5.78802 -0.019731 -0.010458 -0.019731 -P 5.78802 5.78802 8.75598 -0.019731 -0.019731 -0.010458 -P 14.63601 8.78737 8.78737 -0.005292 0.00114 0.00114 -P 8.78737 14.63601 8.78737 0.00114 -0.005292 0.00114 -P 8.78737 8.78737 14.63601 0.00114 0.00114 -0.005292 -P 8.77964 8.77964 2.92591 0.003682 0.003682 0.004539 -P 8.77964 2.92591 8.77964 0.003682 0.004539 0.003682 -P 2.92591 8.77964 8.77964 0.004539 0.003682 0.003682 -P 14.6529 11.72437 11.72437 7.0e-6 -0.005705 -0.005705 -P 11.72437 14.6529 11.72437 -0.005705 7.0e-6 -0.005705 -P 11.72437 11.72437 14.6529 -0.005705 -0.005705 7.0e-6 -P 14.63134 11.70567 5.86058 -0.00644 0.001395 0.00243 -P 11.70567 14.63134 5.86058 0.001395 -0.00644 0.00243 -P 14.63134 5.86058 11.70567 -0.00644 0.00243 0.001395 -P 11.70567 5.86058 14.63134 0.001395 0.00243 -0.00644 -P 5.86058 14.63134 11.70567 0.00243 -0.00644 0.001395 -P 5.86058 11.70567 14.63134 0.00243 0.001395 -0.00644 -P 14.63604 5.85591 5.85591 -0.006852 -0.000733 -0.000733 -P 11.70831 11.70831 2.92902 -0.002088 -0.002088 0.003677 -P 11.70831 2.92902 11.70831 -0.002088 0.003677 -0.002088 -P 5.85591 14.63604 5.85591 -0.000733 -0.006852 -0.000733 -P 5.85591 5.85591 14.63604 -0.000733 -0.000733 -0.006852 -P 2.92902 11.70831 11.70831 0.003677 -0.002088 -0.002088 -P 11.70953 5.85456 2.9261 0.003724 0.003875 0.002614 -P 11.70953 2.9261 5.85456 0.003724 0.002614 0.003875 -P 5.85456 11.70953 2.9261 0.003875 0.003724 0.002614 -P 2.9261 11.70953 5.85456 0.002614 0.003724 0.003875 -P 5.85456 2.9261 11.70953 0.003875 0.002614 0.003724 -P 2.9261 5.85456 11.70953 0.002614 0.003875 0.003724 -P 5.84144 5.84144 2.909 0.003725 0.003725 0.005703 -P 5.84144 2.909 5.84144 0.003725 0.005703 0.003725 -P 2.909 5.84144 5.84144 0.005703 0.003725 0.003725 -P 14.66592 14.66592 8.77995 -0.005794 -0.005794 -0.001639 -P 14.66592 8.77995 14.66592 -0.005794 -0.001639 -0.005794 -P 8.77995 14.66592 14.66592 -0.001639 -0.005794 -0.005794 -P 14.64372 8.78688 2.92028 0.001756 -0.00391 -0.003992 -P 14.64372 2.92028 8.78688 0.001756 -0.003992 -0.00391 -P 8.78688 14.64372 2.92028 -0.00391 0.001756 -0.003992 -P 8.78688 2.92028 14.64372 -0.00391 -0.003992 0.001756 -P 2.92028 14.64372 8.78688 -0.003992 0.001756 -0.00391 -P 2.92028 8.78688 14.64372 -0.003992 -0.00391 0.001756 -P 8.76921 2.90257 2.90257 0.00344 0.000457 0.000457 -P 2.90257 8.76921 2.90257 0.000457 0.00344 0.000457 -P 2.90257 2.90257 8.76921 0.000457 0.000457 0.00344 -P 0.00102 11.70975 8.78318 0.000608 -4.4e-5 0.001479 -P 0.00102 8.78318 11.70975 0.000608 0.001479 -4.4e-5 -P 11.70975 0.00102 8.78318 -4.4e-5 0.000608 0.001479 -P 8.78318 0.00102 11.70975 0.001479 0.000608 -4.4e-5 -P 11.70975 8.78318 0.00102 -4.4e-5 0.001479 0.000608 -P 8.78318 11.70975 0.00102 0.001479 -4.4e-5 0.000608 -P 17.56017 8.78126 5.85483 -0.000957 0.001749 0.002332 -P 17.56017 5.85483 8.78126 -0.000957 0.002332 0.001749 -P 8.78126 17.56017 5.85483 0.001749 -0.000957 0.002332 -P 5.85483 17.56017 8.78126 0.002332 -0.000957 0.001749 -P 8.78126 5.85483 17.56017 0.001749 0.002332 -0.000957 -P 5.85483 8.78126 17.56017 0.002332 0.001749 -0.000957 -P 14.64296 14.64296 14.64296 -0.001308 -0.001308 -0.001308 -P 14.63494 14.63494 2.93391 -0.000598 -0.000598 -0.00055 -P 14.63494 2.93391 14.63494 -0.000598 -0.00055 -0.000598 -P 2.93391 14.63494 14.63494 -0.00055 -0.000598 -0.000598 -P 14.6324 2.92738 2.92738 0.00046 0.000942 0.000942 -P 2.92738 14.6324 2.92738 0.000942 0.00046 0.000942 -P 2.92738 2.92738 14.6324 0.000942 0.000942 0.00046 -P 2.92174 2.92174 2.92174 0.000317 0.000317 0.000317 -P 0.00985 14.6433 11.71308 -0.001418 -0.005124 0.00113 -P 0.00985 11.71308 14.6433 -0.001418 0.00113 -0.005124 -P 14.6433 0.00985 11.71308 -0.005124 -0.001418 0.00113 -P 14.6433 11.71308 0.00985 -0.005124 0.00113 -0.001418 -P 11.71308 0.00985 14.6433 0.00113 -0.001418 -0.005124 -P 11.71308 14.6433 0.00985 0.00113 -0.005124 -0.001418 -P 17.56009 14.63386 5.85463 0.001078 -0.000693 0.000201 -P 14.63386 17.56009 5.85463 -0.000693 0.001078 0.000201 -P 17.56009 5.85463 14.63386 0.001078 0.000201 -0.000693 -P 14.63386 5.85463 17.56009 -0.000693 0.000201 0.001078 -P 0.00213 11.70921 2.93084 -0.001931 0.001881 0.00187 -P 5.85463 17.56009 14.63386 0.000201 0.001078 -0.000693 -P 5.85463 14.63386 17.56009 0.000201 -0.000693 0.001078 -P 11.70921 0.00213 2.93084 0.001881 -0.001931 0.00187 -P 0.00213 2.93084 11.70921 -0.001931 0.00187 0.001881 -P 11.70921 2.93084 0.00213 0.001881 0.00187 -0.001931 -P 17.55464 5.84953 2.92207 -0.000673 0.000245 0.000807 -P 2.93084 0.00213 11.70921 0.00187 -0.001931 0.001881 -P 17.55464 2.92207 5.84953 -0.000673 0.000807 0.000245 -P 2.93084 11.70921 0.00213 0.00187 0.001881 -0.001931 -P 5.84953 17.55464 2.92207 0.000245 -0.000673 0.000807 -P 2.92207 17.55464 5.84953 0.000807 -0.000673 0.000245 -P 5.84953 2.92207 17.55464 0.000245 0.000807 -0.000673 -P 2.92207 5.84953 17.55464 0.000807 0.000245 -0.000673 -P 0.00426 0.00426 8.77793 -0.002903 -0.002903 0.000232 -P 0.00426 8.77793 0.00426 -0.002903 0.000232 -0.002903 -P 8.77793 0.00426 0.00426 0.000232 -0.002903 -0.002903 -P 0.0039 0.0039 14.63605 -0.00043 -0.00043 0.000942 -P 0.0039 14.63605 0.0039 -0.00043 0.000942 -0.00043 -P 14.63605 0.0039 0.0039 0.000942 -0.00043 -0.00043 -P 17.55997 17.55997 2.9271 0.00044 0.00044 -0.000284 -P 17.55997 2.9271 17.55997 0.00044 -0.000284 0.00044 -P 2.9271 17.55997 17.55997 -0.000284 0.00044 0.00044 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94806815 stress="-7.14016 0.32773 0.32773 0.32773 -7.14016 0.32773 0.32773 0.32773 -7.14016" pbc="T T T" -In 8.80973 8.80973 8.80973 0.031766 0.031766 0.031766 -In 10.35025 10.35025 10.35025 -0.025607 -0.025607 -0.025607 -In 10.27872 7.19992 7.19992 0.066936 -0.017644 -0.017644 -In 7.19992 10.27872 7.19992 -0.017644 0.066936 -0.017644 -In 7.19992 7.19992 10.27872 -0.017644 -0.017644 0.066936 -In 13.16198 10.25383 7.33922 0.01015 -0.017712 -0.012815 -In 13.16198 7.33922 10.25383 0.01015 -0.012815 -0.017712 -In 10.25383 13.16198 7.33922 -0.017712 0.01015 -0.012815 -In 10.25383 7.33922 13.16198 -0.017712 -0.012815 0.01015 -In 7.33922 13.16198 10.25383 -0.012815 0.01015 -0.017712 -In 7.33922 10.25383 13.16198 -0.012815 -0.017712 0.01015 -In 10.24249 10.24249 4.39358 -0.003048 -0.003048 -0.001338 -In 10.24249 4.39358 10.24249 -0.003048 -0.001338 -0.003048 -In 4.39358 10.24249 10.24249 -0.001338 -0.003048 -0.003048 -In 7.30609 7.30609 4.36608 0.004541 0.004541 -0.003094 -In 7.30609 4.36608 7.30609 0.004541 -0.003094 0.004541 -In 4.36608 7.30609 7.30609 -0.003094 0.004541 0.004541 -In 13.22181 13.22181 10.26429 -9.5e-5 -9.5e-5 -0.00257 -In 13.22181 10.26429 13.22181 -9.5e-5 -0.00257 -9.5e-5 -In 10.26429 13.22181 13.22181 -0.00257 -9.5e-5 -9.5e-5 -In 13.18415 7.32077 4.38103 0.015424 -0.001325 -0.015028 -In 13.18415 4.38103 7.32077 0.015424 -0.015028 -0.001325 -In 7.32077 13.18415 4.38103 -0.001325 0.015424 -0.015028 -In 4.38103 13.18415 7.32077 -0.015028 0.015424 -0.001325 -In 7.32077 4.38103 13.18415 -0.001325 -0.015028 0.015424 -In 4.38103 7.32077 13.18415 -0.015028 -0.001325 0.015424 -In 10.25083 4.34838 4.34838 -0.000756 -0.002587 -0.002587 -In 4.34838 10.25083 4.34838 -0.002587 -0.000756 -0.002587 -In 4.34838 4.34838 10.25083 -0.002587 -0.002587 -0.000756 -In 16.09799 10.2519 10.2519 0.004253 -0.001461 -0.001461 -In 10.2519 16.09799 10.2519 -0.001461 0.004253 -0.001461 -In 10.2519 10.2519 16.09799 -0.001461 -0.001461 0.004253 -In 16.09531 7.32203 7.32203 -0.001577 -0.001708 -0.001708 -In 13.17036 13.17036 4.3966 0.00035 0.00035 -0.001568 -In 13.17036 4.3966 13.17036 0.00035 -0.001568 0.00035 -In 7.32203 16.09531 7.32203 -0.001708 -0.001577 -0.001708 -In 7.32203 7.32203 16.09531 -0.001708 -0.001708 -0.001577 -In 4.3966 13.17036 13.17036 -0.001568 0.00035 0.00035 -In 10.2451 7.31817 1.46221 0.001583 -0.00076 0.001109 -In 7.31817 10.2451 1.46221 -0.00076 0.001583 0.001109 -In 10.2451 1.46221 7.31817 0.001583 0.001109 -0.00076 -In 7.31817 1.46221 10.2451 -0.00076 0.001109 0.001583 -In 1.46221 10.2451 7.31817 0.001109 0.001583 -0.00076 -In 1.46221 7.31817 10.2451 0.001109 -0.00076 0.001583 -In 4.38398 4.38398 4.38398 -0.000292 -0.000292 -0.000292 -In 16.09787 13.17149 7.31961 0.002269 0.000135 -0.000604 -In 13.17149 16.09787 7.31961 0.000135 0.002269 -0.000604 -In 16.09787 7.31961 13.17149 0.002269 -0.000604 0.000135 -In 13.17149 7.31961 16.09787 0.000135 -0.000604 0.002269 -In 7.31961 16.09787 13.17149 -0.000604 0.002269 0.000135 -In 7.31961 13.17149 16.09787 -0.000604 0.000135 0.002269 -In 16.09741 10.2479 4.39465 -0.003008 0.000598 -0.000613 -In 16.09741 4.39465 10.2479 -0.003008 -0.000613 0.000598 -In 10.2479 16.09741 4.39465 0.000598 -0.003008 -0.000613 -In 10.2479 4.39465 16.09741 0.000598 -0.000613 -0.003008 -In 4.39465 16.09741 10.2479 -0.000613 -0.003008 0.000598 -In 4.39465 10.2479 16.09741 -0.000613 0.000598 -0.003008 -In 13.1725 10.24779 1.46413 0.001613 -0.001009 0.002175 -In 10.24779 13.1725 1.46413 -0.001009 0.001613 0.002175 -In 13.1725 1.46413 10.24779 0.001613 0.002175 -0.001009 -In 10.24779 1.46413 13.1725 -0.001009 0.002175 0.001613 -In 1.46413 13.1725 10.24779 0.002175 0.001613 -0.001009 -In 1.46413 10.24779 13.1725 0.002175 -0.001009 0.001613 -In 7.31434 4.38505 1.45152 1.1e-5 -0.000144 0.000618 -In 7.31434 1.45152 4.38505 1.1e-5 0.000618 -0.000144 -In 4.38505 7.31434 1.45152 -0.000144 1.1e-5 0.000618 -In 4.38505 1.45152 7.31434 -0.000144 0.000618 1.1e-5 -In 1.45152 7.31434 4.38505 0.000618 1.1e-5 -0.000144 -In 1.45152 4.38505 7.31434 0.000618 -0.000144 1.1e-5 -In 16.11469 13.18415 13.18415 -0.001508 -0.000467 -0.000467 -In 13.18415 16.11469 13.18415 -0.000467 -0.001508 -0.000467 -In 13.18415 13.18415 16.11469 -0.000467 -0.000467 -0.001508 -In 16.09473 4.38958 4.38958 0.000162 0.000137 0.000137 -In 4.38958 16.09473 4.38958 0.000137 0.000162 0.000137 -In 4.38958 4.38958 16.09473 0.000137 0.000137 0.000162 -In 13.17406 4.39257 1.4628 0.000159 0.000367 0.000718 -In 13.17406 1.4628 4.39257 0.000159 0.000718 0.000367 -In 4.39257 13.17406 1.4628 0.000367 0.000159 0.000718 -In 1.4628 13.17406 4.39257 0.000718 0.000159 0.000367 -In 4.39257 1.4628 13.17406 0.000367 0.000718 0.000159 -In 1.4628 4.39257 13.17406 0.000718 0.000367 0.000159 -In 16.11591 16.11591 10.25374 -0.00355 -0.00355 -0.003619 -In 16.11591 10.25374 16.11591 -0.00355 -0.003619 -0.00355 -In 10.25374 16.11591 16.11591 -0.003619 -0.00355 -0.00355 -In 16.09775 7.31668 1.45968 0.002051 0.000547 -0.001254 -In 16.09775 1.45968 7.31668 0.002051 -0.001254 0.000547 -In 7.31668 16.09775 1.45968 0.000547 0.002051 -0.001254 -In 1.45968 16.09775 7.31668 -0.001254 0.002051 0.000547 -In 7.31668 1.45968 16.09775 0.000547 -0.001254 0.002051 -In 1.45968 7.31668 16.09775 -0.001254 0.000547 0.002051 -In 10.25029 1.45576 1.45576 -0.001692 -0.00132 -0.00132 -In 1.45576 10.25029 1.45576 -0.00132 -0.001692 -0.00132 -In 1.45576 1.45576 10.25029 -0.00132 -0.00132 -0.001692 -In 16.0984 16.0984 4.39323 -5.0e-6 -5.0e-6 -0.000257 -In 16.0984 4.39323 16.0984 -5.0e-6 -0.000257 -5.0e-6 -In 16.10246 13.1767 1.47223 -0.000687 -0.000231 -0.000966 -In 4.39323 16.0984 16.0984 -0.000257 -5.0e-6 -5.0e-6 -In 13.1767 16.10246 1.47223 -0.000231 -0.000687 -0.000966 -In 16.10246 1.47223 13.1767 -0.000687 -0.000966 -0.000231 -In 13.1767 1.47223 16.10246 -0.000231 -0.000966 -0.000687 -In 1.47223 16.10246 13.1767 -0.000966 -0.000687 -0.000231 -In 1.47223 13.1767 16.10246 -0.000966 -0.000231 -0.000687 -In 4.38904 1.46128 1.46128 -3.2e-5 6.5e-5 6.5e-5 -In 1.46128 4.38904 1.46128 6.5e-5 -3.2e-5 6.5e-5 -In 1.46128 1.46128 4.38904 6.5e-5 6.5e-5 -3.2e-5 -In 16.10465 16.10465 16.10465 8.0e-5 8.0e-5 8.0e-5 -In 16.09902 1.46573 1.46573 0.000107 0.000226 0.000226 -In 1.46573 16.09902 1.46573 0.000226 0.000107 0.000226 -In 1.46573 1.46573 16.09902 0.000226 0.000226 0.000107 -P 11.76727 11.76727 8.81396 0.022121 0.022121 -0.038271 -P 11.76727 8.81396 11.76727 0.022121 -0.038271 0.022121 -P 8.81396 11.76727 11.76727 -0.038271 0.022121 0.022121 -P 11.72281 8.7811 5.84536 0.02783 0.0098 -0.034794 -P 11.72281 5.84536 8.7811 0.02783 -0.034794 0.0098 -P 8.7811 11.72281 5.84536 0.0098 0.02783 -0.034794 -P 8.7811 5.84536 11.72281 0.0098 -0.034794 0.02783 -P 5.84536 11.72281 8.7811 -0.034794 0.02783 0.0098 -P 5.84536 8.7811 11.72281 -0.034794 0.0098 0.02783 -P 8.75532 5.78698 5.78698 0.003879 -0.003624 -0.003624 -P 5.78698 8.75532 5.78698 -0.003624 0.003879 -0.003624 -P 5.78698 5.78698 8.75532 -0.003624 -0.003624 0.003879 -P 14.63573 8.78749 8.78749 0.001272 -0.00295 -0.00295 -P 8.78749 14.63573 8.78749 -0.00295 0.001272 -0.00295 -P 8.78749 8.78749 14.63573 -0.00295 -0.00295 0.001272 -P 8.77984 8.77984 2.92614 0.003267 0.003267 0.00238 -P 8.77984 2.92614 8.77984 0.003267 0.00238 0.003267 -P 2.92614 8.77984 8.77984 0.00238 0.003267 0.003267 -P 14.65282 11.72401 11.72401 0.003315 -0.002796 -0.002796 -P 11.72401 14.65282 11.72401 -0.002796 0.003315 -0.002796 -P 11.72401 11.72401 14.65282 -0.002796 -0.002796 0.003315 -P 14.63099 11.70579 5.86077 -0.000637 -0.002448 -0.002421 -P 11.70579 14.63099 5.86077 -0.002448 -0.000637 -0.002421 -P 14.63099 5.86077 11.70579 -0.000637 -0.002421 -0.002448 -P 11.70579 5.86077 14.63099 -0.002448 -0.002421 -0.000637 -P 5.86077 14.63099 11.70579 -0.002421 -0.000637 -0.002448 -P 5.86077 11.70579 14.63099 -0.002421 -0.002448 -0.000637 -P 14.63572 5.85584 5.85584 -0.006984 7.4e-5 7.4e-5 -P 11.7082 11.7082 2.92922 -0.002934 -0.002934 0.003546 -P 11.7082 2.92922 11.7082 -0.002934 0.003546 -0.002934 -P 5.85584 14.63572 5.85584 7.4e-5 -0.006984 7.4e-5 -P 5.85584 5.85584 14.63572 7.4e-5 7.4e-5 -0.006984 -P 2.92922 11.7082 11.7082 0.003546 -0.002934 -0.002934 -P 11.70973 5.85475 2.92623 0.003497 0.003221 0.003666 -P 11.70973 2.92623 5.85475 0.003497 0.003666 0.003221 -P 5.85475 11.70973 2.92623 0.003221 0.003497 0.003666 -P 2.92623 11.70973 5.85475 0.003666 0.003497 0.003221 -P 5.85475 2.92623 11.70973 0.003221 0.003666 0.003497 -P 2.92623 5.85475 11.70973 0.003666 0.003221 0.003497 -P 5.84163 5.84163 2.90932 0.002411 0.002411 0.002007 -P 5.84163 2.90932 5.84163 0.002411 0.002007 0.002411 -P 2.90932 5.84163 5.84163 0.002007 0.002411 0.002411 -P 14.66551 14.66551 8.77983 0.000743 0.000743 -0.001243 -P 14.66551 8.77983 14.66551 0.000743 -0.001243 0.000743 -P 8.77983 14.66551 14.66551 -0.001243 0.000743 0.000743 -P 14.64386 8.78663 2.92003 0.003398 -0.001326 -0.00409 -P 14.64386 2.92003 8.78663 0.003398 -0.00409 -0.001326 -P 8.78663 14.64386 2.92003 -0.001326 0.003398 -0.00409 -P 8.78663 2.92003 14.64386 -0.001326 -0.00409 0.003398 -P 2.92003 14.64386 8.78663 -0.00409 0.003398 -0.001326 -P 2.92003 8.78663 14.64386 -0.00409 -0.001326 0.003398 -P 8.76937 2.90262 2.90262 0.002715 -0.001636 -0.001636 -P 2.90262 8.76937 2.90262 -0.001636 0.002715 -0.001636 -P 2.90262 2.90262 8.76937 -0.001636 -0.001636 0.002715 -P 0.00103 11.70976 8.78328 0.002588 -0.000271 0.000105 -P 0.00103 8.78328 11.70976 0.002588 0.000105 -0.000271 -P 11.70976 0.00103 8.78328 -0.000271 0.002588 0.000105 -P 8.78328 0.00103 11.70976 0.000105 0.002588 -0.000271 -P 11.70976 8.78328 0.00103 -0.000271 0.000105 0.002588 -P 8.78328 11.70976 0.00103 0.000105 -0.000271 0.002588 -P 17.56012 8.78136 5.85497 -0.000646 0.000274 0.000975 -P 17.56012 5.85497 8.78136 -0.000646 0.000975 0.000274 -P 8.78136 17.56012 5.85497 0.000274 -0.000646 0.000975 -P 5.85497 17.56012 8.78136 0.000975 -0.000646 0.000274 -P 8.78136 5.85497 17.56012 0.000274 0.000975 -0.000646 -P 5.85497 8.78136 17.56012 0.000975 0.000274 -0.000646 -P 14.64286 14.64286 14.64286 0.000596 0.000596 0.000596 -P 14.63489 14.63489 2.93388 0.000362 0.000362 -0.00082 -P 14.63489 2.93388 14.63489 0.000362 -0.00082 0.000362 -P 2.93388 14.63489 14.63489 -0.00082 0.000362 0.000362 -P 14.63244 2.92742 2.92742 0.000717 0.000911 0.000911 -P 2.92742 14.63244 2.92742 0.000911 0.000717 0.000911 -P 2.92742 2.92742 14.63244 0.000911 0.000911 0.000717 -P 2.92175 2.92175 2.92175 -9.5e-5 -9.5e-5 -9.5e-5 -P 0.00974 14.643 11.71312 0.000508 -0.0021 0.000392 -P 0.00974 11.71312 14.643 0.000508 0.000392 -0.0021 -P 14.643 0.00974 11.71312 -0.0021 0.000508 0.000392 -P 14.643 11.71312 0.00974 -0.0021 0.000392 0.000508 -P 11.71312 0.00974 14.643 0.000392 0.000508 -0.0021 -P 11.71312 14.643 0.00974 0.000392 -0.0021 0.000508 -P 17.56014 14.63384 5.85464 0.002241 0.000835 -5.9e-5 -P 14.63384 17.56014 5.85464 0.000835 0.002241 -5.9e-5 -P 17.56014 5.85464 14.63384 0.002241 -5.9e-5 0.000835 -P 14.63384 5.85464 17.56014 0.000835 -5.9e-5 0.002241 -P 0.00202 11.70931 2.93094 -0.000696 0.00014 0.000395 -P 5.85464 17.56014 14.63384 -5.9e-5 0.002241 0.000835 -P 5.85464 14.63384 17.56014 -5.9e-5 0.000835 0.002241 -P 11.70931 0.00202 2.93094 0.00014 -0.000696 0.000395 -P 0.00202 2.93094 11.70931 -0.000696 0.000395 0.00014 -P 11.70931 2.93094 0.00202 0.00014 0.000395 -0.000696 -P 17.55462 5.84952 2.9221 -0.000985 0.000854 0.000309 -P 2.93094 0.00202 11.70931 0.000395 -0.000696 0.00014 -P 17.55462 2.9221 5.84952 -0.000985 0.000309 0.000854 -P 2.93094 11.70931 0.00202 0.000395 0.00014 -0.000696 -P 5.84952 17.55462 2.9221 0.000854 -0.000985 0.000309 -P 2.9221 17.55462 5.84952 0.000309 -0.000985 0.000854 -P 5.84952 2.9221 17.55462 0.000854 0.000309 -0.000985 -P 2.9221 5.84952 17.55462 0.000309 0.000854 -0.000985 -P 0.00409 0.00409 8.77789 -0.00155 -0.00155 0.001269 -P 0.00409 8.77789 0.00409 -0.00155 0.001269 -0.00155 -P 8.77789 0.00409 0.00409 0.001269 -0.00155 -0.00155 -P 0.00386 0.00386 14.63609 0.00013 0.00013 0.001026 -P 0.00386 14.63609 0.00386 0.00013 0.001026 0.00013 -P 14.63609 0.00386 0.00386 0.001026 0.00013 0.00013 -P 17.55998 17.55998 2.92707 0.000695 0.000695 0.000129 -P 17.55998 2.92707 17.55998 0.000695 0.000129 0.000695 -P 2.92707 17.55998 17.55998 0.000129 0.000695 0.000695 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95033693 stress="-7.13571 0.31393 0.31393 0.31393 -7.13571 0.31393 0.31393 0.31393 -7.13571" pbc="T T T" -In 8.81245 8.81245 8.81245 -0.018104 -0.018104 -0.018104 -In 10.35115 10.35115 10.35115 -0.005538 -0.005538 -0.005538 -In 10.28833 7.19624 7.19624 -0.005029 0.007755 0.007755 -In 7.19624 10.28833 7.19624 0.007755 -0.005029 0.007755 -In 7.19624 7.19624 10.28833 0.007755 0.007755 -0.005029 -In 13.16252 10.2518 7.33794 0.011351 -0.001803 -0.006669 -In 13.16252 7.33794 10.2518 0.011351 -0.006669 -0.001803 -In 10.2518 13.16252 7.33794 -0.001803 0.011351 -0.006669 -In 10.2518 7.33794 13.16252 -0.001803 -0.006669 0.011351 -In 7.33794 13.16252 10.2518 -0.006669 0.011351 -0.001803 -In 7.33794 10.2518 13.16252 -0.006669 -0.001803 0.011351 -In 10.2423 10.2423 4.39407 -0.002072 -0.002072 -0.011039 -In 10.2423 4.39407 10.2423 -0.002072 -0.011039 -0.002072 -In 4.39407 10.2423 10.2423 -0.011039 -0.002072 -0.002072 -In 7.30643 7.30643 4.3659 0.003959 0.003959 -0.002175 -In 7.30643 4.3659 7.30643 0.003959 -0.002175 0.003959 -In 4.3659 7.30643 7.30643 -0.002175 0.003959 0.003959 -In 13.22218 13.22218 10.26474 -0.005231 -0.005231 -0.008998 -In 13.22218 10.26474 13.22218 -0.005231 -0.008998 -0.005231 -In 10.26474 13.22218 13.22218 -0.008998 -0.005231 -0.005231 -In 13.18452 7.32163 4.38084 0.024304 -0.016568 -0.02676 -In 13.18452 4.38084 7.32163 0.024304 -0.02676 -0.016568 -In 7.32163 13.18452 4.38084 -0.016568 0.024304 -0.02676 -In 4.38084 13.18452 7.32163 -0.02676 0.024304 -0.016568 -In 7.32163 4.38084 13.18452 -0.016568 -0.02676 0.024304 -In 4.38084 7.32163 13.18452 -0.02676 -0.016568 0.024304 -In 10.25068 4.34839 4.34839 0.002751 -0.005139 -0.005139 -In 4.34839 10.25068 4.34839 -0.005139 0.002751 -0.005139 -In 4.34839 4.34839 10.25068 -0.005139 -0.005139 0.002751 -In 16.09842 10.25166 10.25166 0.001546 0.000646 0.000646 -In 10.25166 16.09842 10.25166 0.000646 0.001546 0.000646 -In 10.25166 10.25166 16.09842 0.000646 0.000646 0.001546 -In 16.09525 7.32179 7.32179 -0.002296 4.0e-5 4.0e-5 -In 13.17039 13.17039 4.39635 3.0e-6 3.0e-6 0.001027 -In 13.17039 4.39635 13.17039 3.0e-6 0.001027 3.0e-6 -In 7.32179 16.09525 7.32179 4.0e-5 -0.002296 4.0e-5 -In 7.32179 7.32179 16.09525 4.0e-5 4.0e-5 -0.002296 -In 4.39635 13.17039 13.17039 0.001027 3.0e-6 3.0e-6 -In 10.24512 7.31806 1.46232 0.002991 0.000174 0.000864 -In 7.31806 10.24512 1.46232 0.000174 0.002991 0.000864 -In 10.24512 1.46232 7.31806 0.002991 0.000864 0.000174 -In 7.31806 1.46232 10.24512 0.000174 0.000864 0.002991 -In 1.46232 10.24512 7.31806 0.000864 0.002991 0.000174 -In 1.46232 7.31806 10.24512 0.000864 0.000174 0.002991 -In 4.38386 4.38386 4.38386 0.00175 0.00175 0.00175 -In 16.09824 13.17148 7.31949 -0.002093 -0.000197 0.000401 -In 13.17148 16.09824 7.31949 -0.000197 -0.002093 0.000401 -In 16.09824 7.31949 13.17148 -0.002093 0.000401 -0.000197 -In 13.17148 7.31949 16.09824 -0.000197 0.000401 -0.002093 -In 7.31949 16.09824 13.17148 0.000401 -0.002093 -0.000197 -In 7.31949 13.17148 16.09824 0.000401 -0.000197 -0.002093 -In 16.09728 10.24758 4.39437 -0.004056 0.006849 0.003415 -In 16.09728 4.39437 10.24758 -0.004056 0.003415 0.006849 -In 10.24758 16.09728 4.39437 0.006849 -0.004056 0.003415 -In 10.24758 4.39437 16.09728 0.006849 0.003415 -0.004056 -In 4.39437 16.09728 10.24758 0.003415 -0.004056 0.006849 -In 4.39437 10.24758 16.09728 0.003415 0.006849 -0.004056 -In 13.17275 10.24761 1.46441 -0.001222 0.001212 3.4e-5 -In 10.24761 13.17275 1.46441 0.001212 -0.001222 3.4e-5 -In 13.17275 1.46441 10.24761 -0.001222 3.4e-5 0.001212 -In 10.24761 1.46441 13.17275 0.001212 3.4e-5 -0.001222 -In 1.46441 13.17275 10.24761 3.4e-5 -0.001222 0.001212 -In 1.46441 10.24761 13.17275 3.4e-5 0.001212 -0.001222 -In 7.31438 4.38492 1.45147 -0.000266 0.002209 0.002306 -In 7.31438 1.45147 4.38492 -0.000266 0.002306 0.002209 -In 4.38492 7.31438 1.45147 0.002209 -0.000266 0.002306 -In 4.38492 1.45147 7.31438 0.002209 0.002306 -0.000266 -In 1.45147 7.31438 4.38492 0.002306 -0.000266 0.002209 -In 1.45147 4.38492 7.31438 0.002306 0.002209 -0.000266 -In 16.11482 13.18441 13.18441 -0.005541 -0.005196 -0.005196 -In 13.18441 16.11482 13.18441 -0.005196 -0.005541 -0.005196 -In 13.18441 13.18441 16.11482 -0.005196 -0.005196 -0.005541 -In 16.09475 4.38967 4.38967 -0.000448 -0.00039 -0.00039 -In 4.38967 16.09475 4.38967 -0.00039 -0.000448 -0.00039 -In 4.38967 4.38967 16.09475 -0.00039 -0.00039 -0.000448 -In 13.17406 4.39257 1.46291 -7.9e-5 0.000833 1.8e-5 -In 13.17406 1.46291 4.39257 -7.9e-5 1.8e-5 0.000833 -In 4.39257 13.17406 1.46291 0.000833 -7.9e-5 1.8e-5 -In 1.46291 13.17406 4.39257 1.8e-5 -7.9e-5 0.000833 -In 4.39257 1.46291 13.17406 0.000833 1.8e-5 -7.9e-5 -In 1.46291 4.39257 13.17406 1.8e-5 0.000833 -7.9e-5 -In 16.1159 16.1159 10.25376 -0.006971 -0.006971 -0.005903 -In 16.1159 10.25376 16.1159 -0.006971 -0.005903 -0.006971 -In 10.25376 16.1159 16.1159 -0.005903 -0.006971 -0.006971 -In 16.09778 7.31701 1.45982 0.003294 -0.003716 -0.004528 -In 16.09778 1.45982 7.31701 0.003294 -0.004528 -0.003716 -In 7.31701 16.09778 1.45982 -0.003716 0.003294 -0.004528 -In 1.45982 16.09778 7.31701 -0.004528 0.003294 -0.003716 -In 7.31701 1.45982 16.09778 -0.003716 -0.004528 0.003294 -In 1.45982 7.31701 16.09778 -0.004528 -0.003716 0.003294 -In 10.25013 1.4557 1.4557 0.000685 -0.001434 -0.001434 -In 1.4557 10.25013 1.4557 -0.001434 0.000685 -0.001434 -In 1.4557 1.4557 10.25013 -0.001434 -0.001434 0.000685 -In 16.09845 16.09845 4.39319 -0.000909 -0.000909 0.000609 -In 16.09845 4.39319 16.09845 -0.000909 0.000609 -0.000909 -In 16.10249 13.17675 1.47218 -0.001695 -0.001409 -0.001101 -In 4.39319 16.09845 16.09845 0.000609 -0.000909 -0.000909 -In 13.17675 16.10249 1.47218 -0.001409 -0.001695 -0.001101 -In 16.10249 1.47218 13.17675 -0.001695 -0.001101 -0.001409 -In 13.17675 1.47218 16.10249 -0.001409 -0.001101 -0.001695 -In 1.47218 16.10249 13.17675 -0.001101 -0.001695 -0.001409 -In 1.47218 13.17675 16.10249 -0.001101 -0.001409 -0.001695 -In 4.38907 1.46132 1.46132 -0.000141 -0.000429 -0.000429 -In 1.46132 4.38907 1.46132 -0.000429 -0.000141 -0.000429 -In 1.46132 1.46132 4.38907 -0.000429 -0.000429 -0.000141 -In 16.10473 16.10473 16.10473 -0.001001 -0.001001 -0.001001 -In 16.09907 1.46577 1.46577 -0.000807 -0.000143 -0.000143 -In 1.46577 16.09907 1.46577 -0.000143 -0.000807 -0.000143 -In 1.46577 1.46577 16.09907 -0.000143 -0.000143 -0.000807 -P 11.7691 11.7691 8.81033 0.006541 0.006541 -0.016589 -P 11.7691 8.81033 11.7691 0.006541 -0.016589 0.006541 -P 8.81033 11.7691 11.7691 -0.016589 0.006541 0.006541 -P 11.72505 8.78102 5.84274 0.019977 0.019297 -0.027924 -P 11.72505 5.84274 8.78102 0.019977 -0.027924 0.019297 -P 8.78102 11.72505 5.84274 0.019297 0.019977 -0.027924 -P 8.78102 5.84274 11.72505 0.019297 -0.027924 0.019977 -P 5.84274 11.72505 8.78102 -0.027924 0.019977 0.019297 -P 5.84274 8.78102 11.72505 -0.027924 0.019297 0.019977 -P 8.75461 5.78584 5.78584 0.019852 0.01397 0.01397 -P 5.78584 8.75461 5.78584 0.01397 0.019852 0.01397 -P 5.78584 5.78584 8.75461 0.01397 0.01397 0.019852 -P 14.63541 8.78761 8.78761 0.008458 -0.00747 -0.00747 -P 8.78761 14.63541 8.78761 -0.00747 0.008458 -0.00747 -P 8.78761 8.78761 14.63541 -0.00747 -0.00747 0.008458 -P 8.78006 8.78006 2.9264 0.002867 0.002867 8.5e-5 -P 8.78006 2.9264 8.78006 0.002867 8.5e-5 0.002867 -P 2.9264 8.78006 8.78006 8.5e-5 0.002867 0.002867 -P 14.65273 11.72362 11.72362 0.007021 0.000427 0.000427 -P 11.72362 14.65273 11.72362 0.000427 0.007021 0.000427 -P 11.72362 11.72362 14.65273 0.000427 0.000427 0.007021 -P 14.63061 11.70593 5.86098 0.005717 -0.006706 -0.007752 -P 11.70593 14.63061 5.86098 -0.006706 0.005717 -0.007752 -P 14.63061 5.86098 11.70593 0.005717 -0.007752 -0.006706 -P 11.70593 5.86098 14.63061 -0.006706 -0.007752 0.005717 -P 5.86098 14.63061 11.70593 -0.007752 0.005717 -0.006706 -P 5.86098 11.70593 14.63061 -0.007752 -0.006706 0.005717 -P 14.63536 5.85577 5.85577 -0.007163 0.001006 0.001006 -P 11.70808 11.70808 2.92944 -0.003866 -0.003866 0.003489 -P 11.70808 2.92944 11.70808 -0.003866 0.003489 -0.003866 -P 5.85577 14.63536 5.85577 0.001006 -0.007163 0.001006 -P 5.85577 5.85577 14.63536 0.001006 0.001006 -0.007163 -P 2.92944 11.70808 11.70808 0.003489 -0.003866 -0.003866 -P 11.70995 5.85497 2.92637 0.003296 0.00258 0.004864 -P 11.70995 2.92637 5.85497 0.003296 0.004864 0.00258 -P 5.85497 11.70995 2.92637 0.00258 0.003296 0.004864 -P 2.92637 11.70995 5.85497 0.004864 0.003296 0.00258 -P 5.85497 2.92637 11.70995 0.00258 0.004864 0.003296 -P 2.92637 5.85497 11.70995 0.004864 0.00258 0.003296 -P 5.84184 5.84184 2.90968 0.001005 0.001005 -0.00203 -P 5.84184 2.90968 5.84184 0.001005 -0.00203 0.001005 -P 2.90968 5.84184 5.84184 -0.00203 0.001005 0.001005 -P 14.66505 14.66505 8.77969 0.007968 0.007968 -0.000758 -P 14.66505 8.77969 14.66505 0.007968 -0.000758 0.007968 -P 8.77969 14.66505 14.66505 -0.000758 0.007968 0.007968 -P 14.64401 8.78636 2.91975 0.005236 0.001556 -0.004201 -P 14.64401 2.91975 8.78636 0.005236 -0.004201 0.001556 -P 8.78636 14.64401 2.91975 0.001556 0.005236 -0.004201 -P 8.78636 2.91975 14.64401 0.001556 -0.004201 0.005236 -P 2.91975 14.64401 8.78636 -0.004201 0.005236 0.001556 -P 2.91975 8.78636 14.64401 -0.004201 0.001556 0.005236 -P 8.76955 2.90266 2.90266 0.001958 -0.003927 -0.003927 -P 2.90266 8.76955 2.90266 -0.003927 0.001958 -0.003927 -P 2.90266 2.90266 8.76955 -0.003927 -0.003927 0.001958 -P 0.00105 11.70976 8.78339 0.004813 -0.000501 -0.001358 -P 0.00105 8.78339 11.70976 0.004813 -0.001358 -0.000501 -P 11.70976 0.00105 8.78339 -0.000501 0.004813 -0.001358 -P 8.78339 0.00105 11.70976 -0.001358 0.004813 -0.000501 -P 11.70976 8.78339 0.00105 -0.000501 -0.001358 0.004813 -P 8.78339 11.70976 0.00105 -0.001358 -0.000501 0.004813 -P 17.56006 8.78147 5.85511 -0.000295 -0.001332 -0.000486 -P 17.56006 5.85511 8.78147 -0.000295 -0.000486 -0.001332 -P 8.78147 17.56006 5.85511 -0.001332 -0.000295 -0.000486 -P 5.85511 17.56006 8.78147 -0.000486 -0.000295 -0.001332 -P 8.78147 5.85511 17.56006 -0.001332 -0.000486 -0.000295 -P 5.85511 8.78147 17.56006 -0.000486 -0.001332 -0.000295 -P 14.64275 14.64275 14.64275 0.002727 0.002727 0.002727 -P 14.63484 14.63484 2.93384 0.001437 0.001437 -0.001121 -P 14.63484 2.93384 14.63484 0.001437 -0.001121 0.001437 -P 2.93384 14.63484 14.63484 -0.001121 0.001437 0.001437 -P 14.63248 2.92745 2.92745 0.001037 0.00091 0.00091 -P 2.92745 14.63248 2.92745 0.00091 0.001037 0.00091 -P 2.92745 2.92745 14.63248 0.00091 0.00091 0.001037 -P 2.92177 2.92177 2.92177 -0.000531 -0.000531 -0.000531 -P 0.00962 14.64268 11.71316 0.002656 0.001237 -0.000369 -P 0.00962 11.71316 14.64268 0.002656 -0.000369 0.001237 -P 14.64268 0.00962 11.71316 0.001237 0.002656 -0.000369 -P 14.64268 11.71316 0.00962 0.001237 -0.000369 0.002656 -P 11.71316 0.00962 14.64268 -0.000369 0.002656 0.001237 -P 11.71316 14.64268 0.00962 -0.000369 0.001237 0.002656 -P 17.56019 14.63382 5.85465 0.003565 0.002524 -0.000311 -P 14.63382 17.56019 5.85465 0.002524 0.003565 -0.000311 -P 17.56019 5.85465 14.63382 0.003565 -0.000311 0.002524 -P 14.63382 5.85465 17.56019 0.002524 -0.000311 0.003565 -P 0.00189 11.70942 2.93104 0.000672 -0.001739 -0.001208 -P 5.85465 17.56019 14.63382 -0.000311 0.003565 0.002524 -P 5.85465 14.63382 17.56019 -0.000311 0.002524 0.003565 -P 11.70942 0.00189 2.93104 -0.001739 0.000672 -0.001208 -P 0.00189 2.93104 11.70942 0.000672 -0.001208 -0.001739 -P 11.70942 2.93104 0.00189 -0.001739 -0.001208 0.000672 -P 17.5546 5.84951 2.92213 -0.001327 0.001553 -0.000194 -P 2.93104 0.00189 11.70942 -0.001208 0.000672 -0.001739 -P 17.5546 2.92213 5.84951 -0.001327 -0.000194 0.001553 -P 2.93104 11.70942 0.00189 -0.001208 -0.001739 0.000672 -P 5.84951 17.5546 2.92213 0.001553 -0.001327 -0.000194 -P 2.92213 17.5546 5.84951 -0.000194 -0.001327 0.001553 -P 5.84951 2.92213 17.5546 0.001553 -0.000194 -0.001327 -P 2.92213 5.84951 17.5546 -0.000194 0.001553 -0.001327 -P 0.0039 0.0039 8.77785 -5.5e-5 -5.5e-5 0.00244 -P 0.0039 8.77785 0.0039 -5.5e-5 0.00244 -5.5e-5 -P 8.77785 0.0039 0.0039 0.00244 -5.5e-5 -5.5e-5 -P 0.00381 0.00381 14.63614 0.000758 0.000758 0.001161 -P 0.00381 14.63614 0.00381 0.000758 0.001161 0.000758 -P 14.63614 0.00381 0.00381 0.001161 0.000758 0.000758 -P 17.56 17.56 2.92703 0.00101 0.00101 0.000617 -P 17.56 2.92703 17.56 0.00101 0.000617 0.00101 -P 2.92703 17.56 17.56 0.000617 0.00101 0.00101 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95188012 stress="-7.14675 0.34071 0.34071 0.34071 -7.14675 0.34071 0.34071 0.34071 -7.14675" pbc="T T T" -In 8.81175 8.81175 8.81175 -0.01738 -0.01738 -0.01738 -In 10.35095 10.35095 10.35095 -0.001902 -0.001902 -0.001902 -In 10.28981 7.19606 7.19606 0.011823 0.014095 0.014095 -In 7.19606 10.28981 7.19606 0.014095 0.011823 0.014095 -In 7.19606 7.19606 10.28981 0.014095 0.014095 0.011823 -In 13.16339 10.25129 7.33725 0.008661 -0.000741 -0.006075 -In 13.16339 7.33725 10.25129 0.008661 -0.006075 -0.000741 -In 10.25129 13.16339 7.33725 -0.000741 0.008661 -0.006075 -In 10.25129 7.33725 13.16339 -0.000741 -0.006075 0.008661 -In 7.33725 13.16339 10.25129 -0.006075 0.008661 -0.000741 -In 7.33725 10.25129 13.16339 -0.006075 -0.000741 0.008661 -In 10.24212 10.24212 4.39343 0.00013 0.00013 -0.009251 -In 10.24212 4.39343 10.24212 0.00013 -0.009251 0.00013 -In 4.39343 10.24212 10.24212 -0.009251 0.00013 0.00013 -In 7.30676 7.30676 4.36572 0.002891 0.002891 0.004612 -In 7.30676 4.36572 7.30676 0.002891 0.004612 0.002891 -In 4.36572 7.30676 7.30676 0.004612 0.002891 0.002891 -In 13.2219 13.2219 10.26422 -0.001754 -0.001754 -0.005878 -In 13.2219 10.26422 13.2219 -0.001754 -0.005878 -0.001754 -In 10.26422 13.2219 13.2219 -0.005878 -0.001754 -0.001754 -In 13.18623 7.32068 4.37901 0.016056 -0.008369 -0.017451 -In 13.18623 4.37901 7.32068 0.016056 -0.017451 -0.008369 -In 7.32068 13.18623 4.37901 -0.008369 0.016056 -0.017451 -In 4.37901 13.18623 7.32068 -0.017451 0.016056 -0.008369 -In 7.32068 4.37901 13.18623 -0.008369 -0.017451 0.016056 -In 4.37901 7.32068 13.18623 -0.017451 -0.008369 0.016056 -In 10.25084 4.34804 4.34804 0.000528 -0.001106 -0.001106 -In 4.34804 10.25084 4.34804 -0.001106 0.000528 -0.001106 -In 4.34804 4.34804 10.25084 -0.001106 -0.001106 0.000528 -In 16.0986 10.25166 10.25166 0.002449 -0.00128 -0.00128 -In 10.25166 16.0986 10.25166 -0.00128 0.002449 -0.00128 -In 10.25166 10.25166 16.0986 -0.00128 -0.00128 0.002449 -In 16.09508 7.32175 7.32175 0.001696 -0.002681 -0.002681 -In 13.17039 13.17039 4.39637 -0.000699 -0.000699 -0.000127 -In 13.17039 4.39637 13.17039 -0.000699 -0.000127 -0.000699 -In 7.32175 16.09508 7.32175 -0.002681 0.001696 -0.002681 -In 7.32175 7.32175 16.09508 -0.002681 -0.002681 0.001696 -In 4.39637 13.17039 13.17039 -0.000127 -0.000699 -0.000699 -In 10.24533 7.31805 1.4624 0.00091 -0.000982 0.001247 -In 7.31805 10.24533 1.4624 -0.000982 0.00091 0.001247 -In 10.24533 1.4624 7.31805 0.00091 0.001247 -0.000982 -In 7.31805 1.4624 10.24533 -0.000982 0.001247 0.00091 -In 1.4624 10.24533 7.31805 0.001247 0.00091 -0.000982 -In 1.4624 7.31805 10.24533 0.001247 -0.000982 0.00091 -In 4.38396 4.38396 4.38396 0.001198 0.001198 0.001198 -In 16.09816 13.17146 7.3195 0.000158 -0.001009 -0.00184 -In 13.17146 16.09816 7.3195 -0.001009 0.000158 -0.00184 -In 16.09816 7.3195 13.17146 0.000158 -0.00184 -0.001009 -In 13.17146 7.3195 16.09816 -0.001009 -0.00184 0.000158 -In 7.3195 16.09816 13.17146 -0.00184 0.000158 -0.001009 -In 7.3195 13.17146 16.09816 -0.00184 -0.001009 0.000158 -In 16.09698 10.24798 4.39454 0.001413 0.001564 -0.000394 -In 16.09698 4.39454 10.24798 0.001413 -0.000394 0.001564 -In 10.24798 16.09698 4.39454 0.001564 0.001413 -0.000394 -In 10.24798 4.39454 16.09698 0.001564 -0.000394 0.001413 -In 4.39454 16.09698 10.24798 -0.000394 0.001413 0.001564 -In 4.39454 10.24798 16.09698 -0.000394 0.001564 0.001413 -In 13.17272 10.24766 1.46446 -0.00174 0.002087 0.000944 -In 10.24766 13.17272 1.46446 0.002087 -0.00174 0.000944 -In 13.17272 1.46446 10.24766 -0.00174 0.000944 0.002087 -In 10.24766 1.46446 13.17272 0.002087 0.000944 -0.00174 -In 1.46446 13.17272 10.24766 0.000944 -0.00174 0.002087 -In 1.46446 10.24766 13.17272 0.000944 0.002087 -0.00174 -In 7.31437 4.38505 1.45162 0.000625 0.000411 0.000227 -In 7.31437 1.45162 4.38505 0.000625 0.000227 0.000411 -In 4.38505 7.31437 1.45162 0.000411 0.000625 0.000227 -In 4.38505 1.45162 7.31437 0.000411 0.000227 0.000625 -In 1.45162 7.31437 4.38505 0.000227 0.000625 0.000411 -In 1.45162 4.38505 7.31437 0.000227 0.000411 0.000625 -In 16.11447 13.18411 13.18411 -0.000656 -0.001436 -0.001436 -In 13.18411 16.11447 13.18411 -0.001436 -0.000656 -0.001436 -In 13.18411 13.18411 16.11447 -0.001436 -0.001436 -0.000656 -In 16.09472 4.38966 4.38966 -0.000488 0.001121 0.001121 -In 4.38966 16.09472 4.38966 0.001121 -0.000488 0.001121 -In 4.38966 4.38966 16.09472 0.001121 0.001121 -0.000488 -In 13.17405 4.39263 1.46293 -0.000904 1.1e-5 0.000215 -In 13.17405 1.46293 4.39263 -0.000904 0.000215 1.1e-5 -In 4.39263 13.17405 1.46293 1.1e-5 -0.000904 0.000215 -In 1.46293 13.17405 4.39263 0.000215 -0.000904 1.1e-5 -In 4.39263 1.46293 13.17405 1.1e-5 0.000215 -0.000904 -In 1.46293 4.39263 13.17405 0.000215 1.1e-5 -0.000904 -In 16.11542 16.11542 10.25337 -0.001232 -0.001232 -0.000205 -In 16.11542 10.25337 16.11542 -0.001232 -0.000205 -0.001232 -In 10.25337 16.11542 16.11542 -0.000205 -0.001232 -0.001232 -In 16.09801 7.31682 1.45954 0.003826 -0.000847 -0.003589 -In 16.09801 1.45954 7.31682 0.003826 -0.003589 -0.000847 -In 7.31682 16.09801 1.45954 -0.000847 0.003826 -0.003589 -In 1.45954 16.09801 7.31682 -0.003589 0.003826 -0.000847 -In 7.31682 1.45954 16.09801 -0.000847 -0.003589 0.003826 -In 1.45954 7.31682 16.09801 -0.003589 -0.000847 0.003826 -In 10.25015 1.45559 1.45559 0.001382 -0.002272 -0.002272 -In 1.45559 10.25015 1.45559 -0.002272 0.001382 -0.002272 -In 1.45559 1.45559 10.25015 -0.002272 -0.002272 0.001382 -In 16.0984 16.0984 4.39322 0.000213 0.000213 0.00033 -In 16.0984 4.39322 16.0984 0.000213 0.00033 0.000213 -In 16.10238 13.17667 1.47209 0.0003 -0.000552 -0.000522 -In 4.39322 16.0984 16.0984 0.00033 0.000213 0.000213 -In 13.17667 16.10238 1.47209 -0.000552 0.0003 -0.000522 -In 16.10238 1.47209 13.17667 0.0003 -0.000522 -0.000552 -In 13.17667 1.47209 16.10238 -0.000552 -0.000522 0.0003 -In 1.47209 16.10238 13.17667 -0.000522 0.0003 -0.000552 -In 1.47209 13.17667 16.10238 -0.000522 -0.000552 0.0003 -In 4.38906 1.4613 1.4613 0.000731 -9.5e-5 -9.5e-5 -In 1.4613 4.38906 1.4613 -9.5e-5 0.000731 -9.5e-5 -In 1.4613 1.4613 4.38906 -9.5e-5 -9.5e-5 0.000731 -In 16.10468 16.10468 16.10468 0.000597 0.000597 0.000597 -In 16.09903 1.46577 1.46577 0.000197 0.000292 0.000292 -In 1.46577 16.09903 1.46577 0.000292 0.000197 0.000292 -In 1.46577 1.46577 16.09903 0.000292 0.000292 0.000197 -P 11.76989 11.76989 8.80853 -0.002905 -0.002905 -0.007847 -P 11.76989 8.80853 11.76989 -0.002905 -0.007847 -0.002905 -P 8.80853 11.76989 11.76989 -0.007847 -0.002905 -0.002905 -P 11.72682 8.7823 5.84036 0.013906 0.001097 -0.018104 -P 11.72682 5.84036 8.7823 0.013906 -0.018104 0.001097 -P 8.7823 11.72682 5.84036 0.001097 0.013906 -0.018104 -P 8.7823 5.84036 11.72682 0.001097 -0.018104 0.013906 -P 5.84036 11.72682 8.7823 -0.018104 0.013906 0.001097 -P 5.84036 8.7823 11.72682 -0.018104 0.001097 0.013906 -P 8.7558 5.78656 5.78656 0.011928 0.006858 0.006858 -P 5.78656 8.7558 5.78656 0.006858 0.011928 0.006858 -P 5.78656 5.78656 8.7558 0.006858 0.006858 0.011928 -P 14.63592 8.78713 8.78713 0.005721 -0.0023 -0.0023 -P 8.78713 14.63592 8.78713 -0.0023 0.005721 -0.0023 -P 8.78713 8.78713 14.63592 -0.0023 -0.0023 0.005721 -P 8.78029 8.78029 2.92646 0.000331 0.000331 -0.004416 -P 8.78029 2.92646 8.78029 0.000331 -0.004416 0.000331 -P 2.92646 8.78029 8.78029 -0.004416 0.000331 0.000331 -P 14.65318 11.72357 11.72357 -0.001363 -0.001691 -0.001691 -P 11.72357 14.65318 11.72357 -0.001691 -0.001363 -0.001691 -P 11.72357 11.72357 14.65318 -0.001691 -0.001691 -0.001363 -P 14.63092 11.70551 5.8605 0.004688 0.001893 -0.003267 -P 11.70551 14.63092 5.8605 0.001893 0.004688 -0.003267 -P 14.63092 5.8605 11.70551 0.004688 -0.003267 0.001893 -P 11.70551 5.8605 14.63092 0.001893 -0.003267 0.004688 -P 5.8605 14.63092 11.70551 -0.003267 0.004688 0.001893 -P 5.8605 11.70551 14.63092 -0.003267 0.001893 0.004688 -P 14.63481 5.85582 5.85582 0.00184 -0.000957 -0.000957 -P 11.70779 11.70779 2.92971 9.3e-5 9.3e-5 -0.001195 -P 11.70779 2.92971 11.70779 9.3e-5 -0.001195 9.3e-5 -P 5.85582 14.63481 5.85582 -0.000957 0.00184 -0.000957 -P 5.85582 5.85582 14.63481 -0.000957 -0.000957 0.00184 -P 2.92971 11.70779 11.70779 -0.001195 9.3e-5 9.3e-5 -P 11.71022 5.85518 2.92672 0.000523 -0.00218 -0.001272 -P 11.71022 2.92672 5.85518 0.000523 -0.001272 -0.00218 -P 5.85518 11.71022 2.92672 -0.00218 0.000523 -0.001272 -P 2.92672 11.71022 5.85518 -0.001272 0.000523 -0.00218 -P 5.85518 2.92672 11.71022 -0.00218 -0.001272 0.000523 -P 2.92672 5.85518 11.71022 -0.001272 -0.00218 0.000523 -P 5.84194 5.84194 2.90961 0.001408 0.001408 0.001572 -P 5.84194 2.90961 5.84194 0.001408 0.001572 0.001408 -P 2.90961 5.84194 5.84194 0.001572 0.001408 0.001408 -P 14.66549 14.66549 8.77961 0.00093 0.00093 -0.002797 -P 14.66549 8.77961 14.66549 0.00093 -0.002797 0.00093 -P 8.77961 14.66549 14.66549 -0.002797 0.00093 0.00093 -P 14.64439 8.78641 2.91941 0.009168 0.003514 -0.007303 -P 14.64439 2.91941 8.78641 0.009168 -0.007303 0.003514 -P 8.78641 14.64439 2.91941 0.003514 0.009168 -0.007303 -P 8.78641 2.91941 14.64439 0.003514 -0.007303 0.009168 -P 2.91941 14.64439 8.78641 -0.007303 0.009168 0.003514 -P 2.91941 8.78641 14.64439 -0.007303 0.003514 0.009168 -P 8.76971 2.90241 2.90241 7.8e-5 -0.002096 -0.002096 -P 2.90241 8.76971 2.90241 -0.002096 7.8e-5 -0.002096 -P 2.90241 2.90241 8.76971 -0.002096 -0.002096 7.8e-5 -P 0.00137 11.70973 8.78332 0.00155 0.000765 -0.000947 -P 0.00137 8.78332 11.70973 0.00155 -0.000947 0.000765 -P 11.70973 0.00137 8.78332 0.000765 0.00155 -0.000947 -P 8.78332 0.00137 11.70973 -0.000947 0.00155 0.000765 -P 11.70973 8.78332 0.00137 0.000765 -0.000947 0.00155 -P 8.78332 11.70973 0.00137 -0.000947 0.000765 0.00155 -P 17.56003 8.7814 5.85511 -0.000425 0.000499 -0.000765 -P 17.56003 5.85511 8.7814 -0.000425 -0.000765 0.000499 -P 8.7814 17.56003 5.85511 0.000499 -0.000425 -0.000765 -P 5.85511 17.56003 8.7814 -0.000765 -0.000425 0.000499 -P 8.7814 5.85511 17.56003 0.000499 -0.000765 -0.000425 -P 5.85511 8.7814 17.56003 -0.000765 0.000499 -0.000425 -P 14.64292 14.64292 14.64292 -0.000261 -0.000261 -0.000261 -P 14.63493 14.63493 2.93376 0.00019 0.00019 -0.000324 -P 14.63493 2.93376 14.63493 0.00019 -0.000324 0.00019 -P 2.93376 14.63493 14.63493 -0.000324 0.00019 0.00019 -P 14.63255 2.92752 2.92752 -0.000178 0.000298 0.000298 -P 2.92752 14.63255 2.92752 0.000298 -0.000178 0.000298 -P 2.92752 2.92752 14.63255 0.000298 0.000298 -0.000178 -P 2.92173 2.92173 2.92173 0.000594 0.000594 0.000594 -P 0.00977 14.6427 11.71315 -0.000941 0.000253 -0.00126 -P 0.00977 11.71315 14.6427 -0.000941 -0.00126 0.000253 -P 14.6427 0.00977 11.71315 0.000253 -0.000941 -0.00126 -P 14.6427 11.71315 0.00977 0.000253 -0.00126 -0.000941 -P 11.71315 0.00977 14.6427 -0.00126 -0.000941 0.000253 -P 11.71315 14.6427 0.00977 -0.00126 0.000253 -0.000941 -P 17.56044 14.63398 5.85463 0.000457 0.000438 -0.000398 -P 14.63398 17.56044 5.85463 0.000438 0.000457 -0.000398 -P 17.56044 5.85463 14.63398 0.000457 -0.000398 0.000438 -P 14.63398 5.85463 17.56044 0.000438 -0.000398 0.000457 -P 0.00191 11.70932 2.93098 0.000314 -0.000474 -0.000475 -P 5.85463 17.56044 14.63398 -0.000398 0.000457 0.000438 -P 5.85463 14.63398 17.56044 -0.000398 0.000438 0.000457 -P 11.70932 0.00191 2.93098 -0.000474 0.000314 -0.000475 -P 0.00191 2.93098 11.70932 0.000314 -0.000475 -0.000474 -P 11.70932 2.93098 0.00191 -0.000474 -0.000475 0.000314 -P 17.55451 5.84961 2.92213 0.000721 0.000632 0.000835 -P 2.93098 0.00191 11.70932 -0.000475 0.000314 -0.000474 -P 17.55451 2.92213 5.84961 0.000721 0.000835 0.000632 -P 2.93098 11.70932 0.00191 -0.000475 -0.000474 0.000314 -P 5.84961 17.55451 2.92213 0.000632 0.000721 0.000835 -P 2.92213 17.55451 5.84961 0.000835 0.000721 0.000632 -P 5.84961 2.92213 17.55451 0.000632 0.000835 0.000721 -P 2.92213 5.84961 17.55451 0.000835 0.000632 0.000721 -P 0.00386 0.00386 8.778 -0.000949 -0.000949 0.001853 -P 0.00386 8.778 0.00386 -0.000949 0.001853 -0.000949 -P 8.778 0.00386 0.00386 0.001853 -0.000949 -0.000949 -P 0.00386 0.00386 14.63622 9.2e-5 9.2e-5 -0.000209 -P 0.00386 14.63622 0.00386 9.2e-5 -0.000209 9.2e-5 -P 14.63622 0.00386 0.00386 -0.000209 9.2e-5 9.2e-5 -P 17.56008 17.56008 2.92707 -3.4e-5 -3.4e-5 0.000276 -P 17.56008 2.92707 17.56008 -3.4e-5 0.000276 -3.4e-5 -P 2.92707 17.56008 17.56008 0.000276 -3.4e-5 -3.4e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95249887 stress="-7.1473 0.37077 0.37077 0.37077 -7.1473 0.37077 0.37077 0.37077 -7.1473" pbc="T T T" -In 8.81096 8.81096 8.81096 -0.016197 -0.016197 -0.016197 -In 10.35072 10.35072 10.35072 0.001741 0.001741 0.001741 -In 10.2915 7.19586 7.19586 0.030262 0.021449 0.021449 -In 7.19586 10.2915 7.19586 0.021449 0.030262 0.021449 -In 7.19586 7.19586 10.2915 0.021449 0.021449 0.030262 -In 13.16437 10.25072 7.33647 0.005204 0.001177 -0.004817 -In 13.16437 7.33647 10.25072 0.005204 -0.004817 0.001177 -In 10.25072 13.16437 7.33647 0.001177 0.005204 -0.004817 -In 10.25072 7.33647 13.16437 0.001177 -0.004817 0.005204 -In 7.33647 13.16437 10.25072 -0.004817 0.005204 0.001177 -In 7.33647 10.25072 13.16437 -0.004817 0.001177 0.005204 -In 10.24192 10.24192 4.39269 0.002263 0.002263 -0.006998 -In 10.24192 4.39269 10.24192 0.002263 -0.006998 0.002263 -In 4.39269 10.24192 10.24192 -0.006998 0.002263 0.002263 -In 7.30713 7.30713 4.36551 0.00197 0.00197 0.011918 -In 7.30713 4.36551 7.30713 0.00197 0.011918 0.00197 -In 4.36551 7.30713 7.30713 0.011918 0.00197 0.00197 -In 13.22158 13.22158 10.26363 0.001885 0.001885 -0.002674 -In 13.22158 10.26363 13.22158 0.001885 -0.002674 0.001885 -In 10.26363 13.22158 13.22158 -0.002674 0.001885 0.001885 -In 13.18816 7.3196 4.37693 0.006694 0.000686 -0.006848 -In 13.18816 4.37693 7.3196 0.006694 -0.006848 0.000686 -In 7.3196 13.18816 4.37693 0.000686 0.006694 -0.006848 -In 4.37693 13.18816 7.3196 -0.006848 0.006694 0.000686 -In 7.3196 4.37693 13.18816 0.000686 -0.006848 0.006694 -In 4.37693 7.3196 13.18816 -0.006848 0.000686 0.006694 -In 10.25102 4.34765 4.34765 -0.001839 0.003431 0.003431 -In 4.34765 10.25102 4.34765 0.003431 -0.001839 0.003431 -In 4.34765 4.34765 10.25102 0.003431 0.003431 -0.001839 -In 16.09881 10.25166 10.25166 0.003827 -0.003419 -0.003419 -In 10.25166 16.09881 10.25166 -0.003419 0.003827 -0.003419 -In 10.25166 10.25166 16.09881 -0.003419 -0.003419 0.003827 -In 16.09489 7.32171 7.32171 0.006209 -0.006073 -0.006073 -In 13.1704 13.1704 4.39639 -0.001534 -0.001534 -0.001497 -In 13.1704 4.39639 13.1704 -0.001534 -0.001497 -0.001534 -In 7.32171 16.09489 7.32171 -0.006073 0.006209 -0.006073 -In 7.32171 7.32171 16.09489 -0.006073 -0.006073 0.006209 -In 4.39639 13.1704 13.1704 -0.001497 -0.001534 -0.001534 -In 10.24556 7.31804 1.46249 -0.001527 -0.002282 0.001628 -In 7.31804 10.24556 1.46249 -0.002282 -0.001527 0.001628 -In 10.24556 1.46249 7.31804 -0.001527 0.001628 -0.002282 -In 7.31804 1.46249 10.24556 -0.002282 0.001628 -0.001527 -In 1.46249 10.24556 7.31804 0.001628 -0.001527 -0.002282 -In 1.46249 7.31804 10.24556 0.001628 -0.002282 -0.001527 -In 4.38407 4.38407 4.38407 0.000494 0.000494 0.000494 -In 16.09808 13.17144 7.3195 0.002518 -0.001885 -0.004283 -In 13.17144 16.09808 7.3195 -0.001885 0.002518 -0.004283 -In 16.09808 7.3195 13.17144 0.002518 -0.004283 -0.001885 -In 13.17144 7.3195 16.09808 -0.001885 -0.004283 0.002518 -In 7.3195 16.09808 13.17144 -0.004283 0.002518 -0.001885 -In 7.3195 13.17144 16.09808 -0.004283 -0.001885 0.002518 -In 16.09664 10.24843 4.39474 0.007975 -0.00458 -0.004657 -In 16.09664 4.39474 10.24843 0.007975 -0.004657 -0.00458 -In 10.24843 16.09664 4.39474 -0.00458 0.007975 -0.004657 -In 10.24843 4.39474 16.09664 -0.00458 -0.004657 0.007975 -In 4.39474 16.09664 10.24843 -0.004657 0.007975 -0.00458 -In 4.39474 10.24843 16.09664 -0.004657 -0.00458 0.007975 -In 13.17268 10.24771 1.46453 -0.002421 0.003208 0.001867 -In 10.24771 13.17268 1.46453 0.003208 -0.002421 0.001867 -In 13.17268 1.46453 10.24771 -0.002421 0.001867 0.003208 -In 10.24771 1.46453 13.17268 0.003208 0.001867 -0.002421 -In 1.46453 13.17268 10.24771 0.001867 -0.002421 0.003208 -In 1.46453 10.24771 13.17268 0.001867 0.003208 -0.002421 -In 7.31435 4.38519 1.45179 0.001593 -0.001431 -0.001963 -In 7.31435 1.45179 4.38519 0.001593 -0.001963 -0.001431 -In 4.38519 7.31435 1.45179 -0.001431 0.001593 -0.001963 -In 4.38519 1.45179 7.31435 -0.001431 -0.001963 0.001593 -In 1.45179 7.31435 4.38519 -0.001963 0.001593 -0.001431 -In 1.45179 4.38519 7.31435 -0.001963 -0.001431 0.001593 -In 16.11407 13.18377 13.18377 0.004965 0.002857 0.002857 -In 13.18377 16.11407 13.18377 0.002857 0.004965 0.002857 -In 13.18377 13.18377 16.11407 0.002857 0.002857 0.004965 -In 16.09469 4.38965 4.38965 -0.000451 0.00285 0.00285 -In 4.38965 16.09469 4.38965 0.00285 -0.000451 0.00285 -In 4.38965 4.38965 16.09469 0.00285 0.00285 -0.000451 -In 13.17404 4.39269 1.46295 -0.001848 -0.000966 0.000336 -In 13.17404 1.46295 4.39269 -0.001848 0.000336 -0.000966 -In 4.39269 13.17404 1.46295 -0.000966 -0.001848 0.000336 -In 1.46295 13.17404 4.39269 0.000336 -0.001848 -0.000966 -In 4.39269 1.46295 13.17404 -0.000966 0.000336 -0.001848 -In 1.46295 4.39269 13.17404 0.000336 -0.000966 -0.001848 -In 16.11489 16.11489 10.25292 0.005462 0.005462 0.006504 -In 16.11489 10.25292 16.11489 0.005462 0.006504 0.005462 -In 10.25292 16.11489 16.11489 0.006504 0.005462 0.005462 -In 16.09827 7.31661 1.45922 0.004596 0.002293 -0.002726 -In 16.09827 1.45922 7.31661 0.004596 -0.002726 0.002293 -In 7.31661 16.09827 1.45922 0.002293 0.004596 -0.002726 -In 1.45922 16.09827 7.31661 -0.002726 0.004596 0.002293 -In 7.31661 1.45922 16.09827 0.002293 -0.002726 0.004596 -In 1.45922 7.31661 16.09827 -0.002726 0.002293 0.004596 -In 10.25016 1.45546 1.45546 0.002287 -0.003193 -0.003193 -In 1.45546 10.25016 1.45546 -0.003193 0.002287 -0.003193 -In 1.45546 1.45546 10.25016 -0.003193 -0.003193 0.002287 -In 16.09834 16.09834 4.39326 0.001468 0.001468 -5.0e-6 -In 16.09834 4.39326 16.09834 0.001468 -5.0e-6 0.001468 -In 16.10226 13.17657 1.472 0.002528 0.000395 0.000106 -In 4.39326 16.09834 16.09834 -5.0e-6 0.001468 0.001468 -In 13.17657 16.10226 1.472 0.000395 0.002528 0.000106 -In 16.10226 1.472 13.17657 0.002528 0.000106 0.000395 -In 13.17657 1.472 16.10226 0.000395 0.000106 0.002528 -In 1.472 16.10226 13.17657 0.000106 0.002528 0.000395 -In 1.472 13.17657 16.10226 0.000106 0.000395 0.002528 -In 4.38906 1.46127 1.46127 0.001737 0.000277 0.000277 -In 1.46127 4.38906 1.46127 0.000277 0.001737 0.000277 -In 1.46127 1.46127 4.38906 0.000277 0.000277 0.001737 -In 16.10462 16.10462 16.10462 0.002412 0.002412 0.002412 -In 16.09898 1.46576 1.46576 0.001257 0.000752 0.000752 -In 1.46576 16.09898 1.46576 0.000752 0.001257 0.000752 -In 1.46576 1.46576 16.09898 0.000752 0.000752 0.001257 -P 11.77078 11.77078 8.80648 -0.013513 -0.013513 0.002043 -P 11.77078 8.80648 11.77078 -0.013513 0.002043 -0.013513 -P 8.80648 11.77078 11.77078 0.002043 -0.013513 -0.013513 -P 11.72882 8.78375 5.83767 0.007042 -0.019396 -0.006991 -P 11.72882 5.83767 8.78375 0.007042 -0.006991 -0.019396 -P 8.78375 11.72882 5.83767 -0.019396 0.007042 -0.006991 -P 8.78375 5.83767 11.72882 -0.019396 -0.006991 0.007042 -P 5.83767 11.72882 8.78375 -0.006991 0.007042 -0.019396 -P 5.83767 8.78375 11.72882 -0.006991 -0.019396 0.007042 -P 8.75716 5.78739 5.78739 0.002875 -0.001198 -0.001198 -P 5.78739 8.75716 5.78739 -0.001198 0.002875 -0.001198 -P 5.78739 5.78739 8.75716 -0.001198 -0.001198 0.002875 -P 14.6365 8.78659 8.78659 0.002631 0.003592 0.003592 -P 8.78659 14.6365 8.78659 0.003592 0.002631 0.003592 -P 8.78659 8.78659 14.6365 0.003592 0.003592 0.002631 -P 8.78056 8.78056 2.92652 -0.002561 -0.002561 -0.009561 -P 8.78056 2.92652 8.78056 -0.002561 -0.009561 -0.002561 -P 2.92652 8.78056 8.78056 -0.009561 -0.002561 -0.002561 -P 14.6537 11.72352 11.72352 -0.010865 -0.004108 -0.004108 -P 11.72352 14.6537 11.72352 -0.004108 -0.010865 -0.004108 -P 11.72352 11.72352 14.6537 -0.004108 -0.004108 -0.010865 -P 14.63128 11.70502 5.85995 0.003509 0.011708 0.001849 -P 11.70502 14.63128 5.85995 0.011708 0.003509 0.001849 -P 14.63128 5.85995 11.70502 0.003509 0.001849 0.011708 -P 11.70502 5.85995 14.63128 0.011708 0.001849 0.003509 -P 5.85995 14.63128 11.70502 0.001849 0.003509 0.011708 -P 5.85995 11.70502 14.63128 0.001849 0.011708 0.003509 -P 14.63419 5.85588 5.85588 0.012075 -0.003197 -0.003197 -P 11.70747 11.70747 2.93003 0.004589 0.004589 -0.006557 -P 11.70747 2.93003 11.70747 0.004589 -0.006557 0.004589 -P 5.85588 14.63419 5.85588 -0.003197 0.012075 -0.003197 -P 5.85588 5.85588 14.63419 -0.003197 -0.003197 0.012075 -P 2.93003 11.70747 11.70747 -0.006557 0.004589 0.004589 -P 11.71052 5.85542 2.92712 -0.002647 -0.007624 -0.008261 -P 11.71052 2.92712 5.85542 -0.002647 -0.008261 -0.007624 -P 5.85542 11.71052 2.92712 -0.007624 -0.002647 -0.008261 -P 2.92712 11.71052 5.85542 -0.008261 -0.002647 -0.007624 -P 5.85542 2.92712 11.71052 -0.007624 -0.008261 -0.002647 -P 2.92712 5.85542 11.71052 -0.008261 -0.007624 -0.002647 -P 5.84207 5.84207 2.90953 0.001864 0.001864 0.005638 -P 5.84207 2.90953 5.84207 0.001864 0.005638 0.001864 -P 2.90953 5.84207 5.84207 0.005638 0.001864 0.001864 -P 14.666 14.666 8.77952 -0.007087 -0.007087 -0.005164 -P 14.666 8.77952 14.666 -0.007087 -0.005164 -0.007087 -P 8.77952 14.666 14.666 -0.005164 -0.007087 -0.007087 -P 14.64482 8.78647 2.91903 0.013645 0.005757 -0.010858 -P 14.64482 2.91903 8.78647 0.013645 -0.010858 0.005757 -P 8.78647 14.64482 2.91903 0.005757 0.013645 -0.010858 -P 8.78647 2.91903 14.64482 0.005757 -0.010858 0.013645 -P 2.91903 14.64482 8.78647 -0.010858 0.013645 0.005757 -P 2.91903 8.78647 14.64482 -0.010858 0.005757 0.013645 -P 8.7699 2.90212 2.90212 -0.002059 -1.0e-5 -1.0e-5 -P 2.90212 8.7699 2.90212 -1.0e-5 -0.002059 -1.0e-5 -P 2.90212 2.90212 8.7699 -1.0e-5 -1.0e-5 -0.002059 -P 0.00175 11.70969 8.78324 -0.002164 0.002198 -0.000476 -P 0.00175 8.78324 11.70969 -0.002164 -0.000476 0.002198 -P 11.70969 0.00175 8.78324 0.002198 -0.002164 -0.000476 -P 8.78324 0.00175 11.70969 -0.000476 -0.002164 0.002198 -P 11.70969 8.78324 0.00175 0.002198 -0.000476 -0.002164 -P 8.78324 11.70969 0.00175 -0.000476 0.002198 -0.002164 -P 17.55999 8.78132 5.8551 -0.000567 0.002575 -0.001085 -P 17.55999 5.8551 8.78132 -0.000567 -0.001085 0.002575 -P 8.78132 17.55999 5.8551 0.002575 -0.000567 -0.001085 -P 5.8551 17.55999 8.78132 -0.001085 -0.000567 0.002575 -P 8.78132 5.8551 17.55999 0.002575 -0.001085 -0.000567 -P 5.8551 8.78132 17.55999 -0.001085 0.002575 -0.000567 -P 14.6431 14.6431 14.6431 -0.003658 -0.003658 -0.003658 -P 14.63503 14.63503 2.93366 -0.001227 -0.001227 0.000582 -P 14.63503 2.93366 14.63503 -0.001227 0.000582 -0.001227 -P 2.93366 14.63503 14.63503 0.000582 -0.001227 -0.001227 -P 14.63264 2.9276 2.9276 -0.00156 -0.000407 -0.000407 -P 2.9276 14.63264 2.9276 -0.000407 -0.00156 -0.000407 -P 2.9276 2.9276 14.63264 -0.000407 -0.000407 -0.00156 -P 2.9217 2.9217 2.9217 0.001864 0.001864 0.001864 -P 0.00995 14.64272 11.71313 -0.005025 -0.000864 -0.002285 -P 0.00995 11.71313 14.64272 -0.005025 -0.002285 -0.000864 -P 14.64272 0.00995 11.71313 -0.000864 -0.005025 -0.002285 -P 14.64272 11.71313 0.00995 -0.000864 -0.002285 -0.005025 -P 11.71313 0.00995 14.64272 -0.002285 -0.005025 -0.000864 -P 11.71313 14.64272 0.00995 -0.002285 -0.000864 -0.005025 -P 17.56072 14.63417 5.85461 -0.003082 -0.001918 -0.000506 -P 14.63417 17.56072 5.85461 -0.001918 -0.003082 -0.000506 -P 17.56072 5.85461 14.63417 -0.003082 -0.000506 -0.001918 -P 14.63417 5.85461 17.56072 -0.001918 -0.000506 -0.003082 -P 0.00194 11.70921 2.93091 -9.3e-5 0.000968 0.000345 -P 5.85461 17.56072 14.63417 -0.000506 -0.003082 -0.001918 -P 5.85461 14.63417 17.56072 -0.000506 -0.001918 -0.003082 -P 11.70921 0.00194 2.93091 0.000968 -9.3e-5 0.000345 -P 0.00194 2.93091 11.70921 -9.3e-5 0.000345 0.000968 -P 11.70921 2.93091 0.00194 0.000968 0.000345 -9.3e-5 -P 17.5544 5.84972 2.92212 0.003043 -0.000424 0.001981 -P 2.93091 0.00194 11.70921 0.000345 -9.3e-5 0.000968 -P 17.5544 2.92212 5.84972 0.003043 0.001981 -0.000424 -P 2.93091 11.70921 0.00194 0.000345 0.000968 -9.3e-5 -P 5.84972 17.5544 2.92212 -0.000424 0.003043 0.001981 -P 2.92212 17.5544 5.84972 0.001981 0.003043 -0.000424 -P 5.84972 2.92212 17.5544 -0.000424 0.001981 0.003043 -P 2.92212 5.84972 17.5544 0.001981 -0.000424 0.003043 -P 0.00381 0.00381 8.77818 -0.00198 -0.00198 0.001165 -P 0.00381 8.77818 0.00381 -0.00198 0.001165 -0.00198 -P 8.77818 0.00381 0.00381 0.001165 -0.00198 -0.00198 -P 0.00391 0.00391 14.63632 -0.000661 -0.000661 -0.001767 -P 0.00391 14.63632 0.00391 -0.000661 -0.001767 -0.000661 -P 14.63632 0.00391 0.00391 -0.001767 -0.000661 -0.000661 -P 17.56016 17.56016 2.92711 -0.001229 -0.001229 -0.000113 -P 17.56016 2.92711 17.56016 -0.001229 -0.000113 -0.001229 -P 2.92711 17.56016 17.56016 -0.000113 -0.001229 -0.001229 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.95299642 stress="-7.13621 0.3316 0.3316 0.3316 -7.13621 0.3316 0.3316 0.3316 -7.13621" pbc="T T T" -In 8.80914 8.80914 8.80914 -0.012654 -0.012654 -0.012654 -In 10.3507 10.3507 10.3507 0.001209 0.001209 0.001209 -In 10.29502 7.19742 7.19742 0.02309 0.012992 0.012992 -In 7.19742 10.29502 7.19742 0.012992 0.02309 0.012992 -In 7.19742 7.19742 10.29502 0.012992 0.012992 0.02309 -In 13.16544 10.25042 7.33556 0.000227 -0.000654 -0.005701 -In 13.16544 7.33556 10.25042 0.000227 -0.005701 -0.000654 -In 10.25042 13.16544 7.33556 -0.000654 0.000227 -0.005701 -In 10.25042 7.33556 13.16544 -0.000654 -0.005701 0.000227 -In 7.33556 13.16544 10.25042 -0.005701 0.000227 -0.000654 -In 7.33556 10.25042 13.16544 -0.005701 -0.000654 0.000227 -In 10.24197 10.24197 4.39164 0.001161 0.001161 0.001794 -In 10.24197 4.39164 10.24197 0.001161 0.001794 0.001161 -In 4.39164 10.24197 10.24197 0.001794 0.001161 0.001161 -In 7.30754 7.30754 4.36632 0.001209 0.001209 0.011049 -In 7.30754 4.36632 7.30754 0.001209 0.011049 0.001209 -In 4.36632 7.30754 7.30754 0.011049 0.001209 0.001209 -In 13.22151 13.22151 10.26302 -0.000983 -0.000983 -0.000578 -In 13.22151 10.26302 13.22151 -0.000983 -0.000578 -0.000983 -In 10.26302 13.22151 13.22151 -0.000578 -0.000983 -0.000983 -In 13.19 7.31893 4.37498 0.00334 0.00288 -0.004529 -In 13.19 4.37498 7.31893 0.00334 -0.004529 0.00288 -In 7.31893 13.19 4.37498 0.00288 0.00334 -0.004529 -In 4.37498 13.19 7.31893 -0.004529 0.00334 0.00288 -In 7.31893 4.37498 13.19 0.00288 -0.004529 0.00334 -In 4.37498 7.31893 13.19 -0.004529 0.00288 0.00334 -In 10.25099 4.34766 4.34766 -0.002831 0.002801 0.002801 -In 4.34766 10.25099 4.34766 0.002801 -0.002831 0.002801 -In 4.34766 4.34766 10.25099 0.002801 0.002801 -0.002831 -In 16.09925 10.25139 10.25139 0.002458 -0.000684 -0.000684 -In 10.25139 16.09925 10.25139 -0.000684 0.002458 -0.000684 -In 10.25139 10.25139 16.09925 -0.000684 -0.000684 0.002458 -In 16.09525 7.3212 7.3212 0.00572 -0.00254 -0.00254 -In 13.17028 13.17028 4.39629 0.000395 0.000395 -0.001698 -In 13.17028 4.39629 13.17028 0.000395 -0.001698 0.000395 -In 7.3212 16.09525 7.3212 -0.00254 0.00572 -0.00254 -In 7.3212 7.3212 16.09525 -0.00254 -0.00254 0.00572 -In 4.39629 13.17028 13.17028 -0.001698 0.000395 0.000395 -In 10.2456 7.31785 1.46268 -0.000334 -0.001452 -0.001525 -In 7.31785 10.2456 1.46268 -0.001452 -0.000334 -0.001525 -In 10.2456 1.46268 7.31785 -0.000334 -0.001525 -0.001452 -In 7.31785 1.46268 10.2456 -0.001452 -0.001525 -0.000334 -In 1.46268 10.2456 7.31785 -0.001525 -0.000334 -0.001452 -In 1.46268 7.31785 10.2456 -0.001525 -0.001452 -0.000334 -In 4.38418 4.38418 4.38418 0.000487 0.000487 0.000487 -In 16.09823 13.17128 7.31917 0.003447 0.001048 -0.001186 -In 13.17128 16.09823 7.31917 0.001048 0.003447 -0.001186 -In 16.09823 7.31917 13.17128 0.003447 -0.001186 0.001048 -In 13.17128 7.31917 16.09823 0.001048 -0.001186 0.003447 -In 7.31917 16.09823 13.17128 -0.001186 0.003447 0.001048 -In 7.31917 13.17128 16.09823 -0.001186 0.001048 0.003447 -In 16.09705 10.24837 4.39451 0.006193 -0.002205 -0.002389 -In 16.09705 4.39451 10.24837 0.006193 -0.002389 -0.002205 -In 10.24837 16.09705 4.39451 -0.002205 0.006193 -0.002389 -In 10.24837 4.39451 16.09705 -0.002205 -0.002389 0.006193 -In 4.39451 16.09705 10.24837 -0.002389 0.006193 -0.002205 -In 4.39451 10.24837 16.09705 -0.002389 -0.002205 0.006193 -In 13.17246 10.248 1.46472 0.000733 0.000509 -0.001961 -In 10.248 13.17246 1.46472 0.000509 0.000733 -0.001961 -In 13.17246 1.46472 10.248 0.000733 -0.001961 0.000509 -In 10.248 1.46472 13.17246 0.000509 -0.001961 0.000733 -In 1.46472 13.17246 10.248 -0.001961 0.000733 0.000509 -In 1.46472 10.248 13.17246 -0.001961 0.000509 0.000733 -In 7.31447 4.38517 1.45174 0.00025 0.00071 0.000891 -In 7.31447 1.45174 4.38517 0.00025 0.000891 0.00071 -In 4.38517 7.31447 1.45174 0.00071 0.00025 0.000891 -In 4.38517 1.45174 7.31447 0.00071 0.000891 0.00025 -In 1.45174 7.31447 4.38517 0.000891 0.00025 0.00071 -In 1.45174 4.38517 7.31447 0.000891 0.00071 0.00025 -In 16.11419 13.18376 13.18376 0.000589 0.000754 0.000754 -In 13.18376 16.11419 13.18376 0.000754 0.000589 0.000754 -In 13.18376 13.18376 16.11419 0.000754 0.000754 0.000589 -In 16.09464 4.38987 4.38987 0.002344 -0.000731 -0.000731 -In 4.38987 16.09464 4.38987 -0.000731 0.002344 -0.000731 -In 4.38987 4.38987 16.09464 -0.000731 -0.000731 0.002344 -In 13.17389 4.39266 1.46299 0.000469 -0.002269 -0.001544 -In 13.17389 1.46299 4.39266 0.000469 -0.001544 -0.002269 -In 4.39266 13.17389 1.46299 -0.002269 0.000469 -0.001544 -In 1.46299 13.17389 4.39266 -0.001544 0.000469 -0.002269 -In 4.39266 1.46299 13.17389 -0.002269 -0.001544 0.000469 -In 1.46299 4.39266 13.17389 -0.001544 -0.002269 0.000469 -In 16.11496 16.11496 10.25313 0.001228 0.001228 0.002668 -In 16.11496 10.25313 16.11496 0.001228 0.002668 0.001228 -In 10.25313 16.11496 16.11496 0.002668 0.001228 0.001228 -In 16.09881 7.31665 1.45879 0.004252 -0.00118 -0.003068 -In 16.09881 1.45879 7.31665 0.004252 -0.003068 -0.00118 -In 7.31665 16.09881 1.45879 -0.00118 0.004252 -0.003068 -In 1.45879 16.09881 7.31665 -0.003068 0.004252 -0.00118 -In 7.31665 1.45879 16.09881 -0.00118 -0.003068 0.004252 -In 1.45879 7.31665 16.09881 -0.003068 -0.00118 0.004252 -In 10.25036 1.45513 1.45513 0.001252 -0.000535 -0.000535 -In 1.45513 10.25036 1.45513 -0.000535 0.001252 -0.000535 -In 1.45513 1.45513 10.25036 -0.000535 -0.000535 0.001252 -In 16.09841 16.09841 4.39328 7.7e-5 7.7e-5 -0.000482 -In 16.09841 4.39328 16.09841 7.7e-5 -0.000482 7.7e-5 -In 16.10237 13.17654 1.47194 -3.5e-5 -1.7e-5 -1.3e-5 -In 4.39328 16.09841 16.09841 -0.000482 7.7e-5 7.7e-5 -In 13.17654 16.10237 1.47194 -1.7e-5 -3.5e-5 -1.3e-5 -In 16.10237 1.47194 13.17654 -3.5e-5 -1.3e-5 -1.7e-5 -In 13.17654 1.47194 16.10237 -1.7e-5 -1.3e-5 -3.5e-5 -In 1.47194 16.10237 13.17654 -1.3e-5 -3.5e-5 -1.7e-5 -In 1.47194 13.17654 16.10237 -1.3e-5 -1.7e-5 -3.5e-5 -In 4.38919 1.46128 1.46128 0.000108 0.001072 0.001072 -In 1.46128 4.38919 1.46128 0.001072 0.000108 0.001072 -In 1.46128 1.46128 4.38919 0.001072 0.001072 0.000108 -In 16.10477 16.10477 16.10477 -0.000132 -0.000132 -0.000132 -In 16.09904 1.46582 1.46582 2.1e-5 0.000471 0.000471 -In 1.46582 16.09904 1.46582 0.000471 2.1e-5 0.000471 -In 1.46582 1.46582 16.09904 0.000471 0.000471 2.1e-5 -P 11.77032 11.77032 8.80526 -0.015287 -0.015287 0.001289 -P 11.77032 8.80526 11.77032 -0.015287 0.001289 -0.015287 -P 8.80526 11.77032 11.77032 0.001289 -0.015287 -0.015287 -P 11.73074 8.78321 5.8353 0.006259 -0.014101 -0.004179 -P 11.73074 5.8353 8.78321 0.006259 -0.004179 -0.014101 -P 8.78321 11.73074 5.8353 -0.014101 0.006259 -0.004179 -P 8.78321 5.8353 11.73074 -0.014101 -0.004179 0.006259 -P 5.8353 11.73074 8.78321 -0.004179 0.006259 -0.014101 -P 5.8353 8.78321 11.73074 -0.004179 -0.014101 0.006259 -P 8.75831 5.78785 5.78785 0.007271 0.007351 0.007351 -P 5.78785 8.75831 5.78785 0.007351 0.007271 0.007351 -P 5.78785 5.78785 8.75831 0.007351 0.007351 0.007271 -P 14.6371 8.7865 8.7865 0.001485 0.001052 0.001052 -P 8.7865 14.6371 8.7865 0.001052 0.001485 0.001052 -P 8.7865 8.7865 14.6371 0.001052 0.001052 0.001485 -P 8.78054 8.78054 2.92581 -0.003638 -0.003638 -0.005177 -P 8.78054 2.92581 8.78054 -0.003638 -0.005177 -0.003638 -P 2.92581 8.78054 8.78054 -0.005177 -0.003638 -0.003638 -P 14.65319 11.72316 11.72316 -0.006771 -0.003431 -0.003431 -P 11.72316 14.65319 11.72316 -0.003431 -0.006771 -0.003431 -P 11.72316 11.72316 14.65319 -0.003431 -0.003431 -0.006771 -P 14.6318 11.70562 5.85973 0.002919 0.007074 -0.001412 -P 11.70562 14.6318 5.85973 0.007074 0.002919 -0.001412 -P 14.6318 5.85973 11.70562 0.002919 -0.001412 0.007074 -P 11.70562 5.85973 14.6318 0.007074 -0.001412 0.002919 -P 5.85973 14.6318 11.70562 -0.001412 0.002919 0.007074 -P 5.85973 11.70562 14.6318 -0.001412 0.007074 0.002919 -P 14.63472 5.85567 5.85567 0.009164 -0.003332 -0.003332 -P 11.70762 11.70762 2.92972 0.005107 0.005107 -0.004435 -P 11.70762 2.92972 11.70762 0.005107 -0.004435 0.005107 -P 5.85567 14.63472 5.85567 -0.003332 0.009164 -0.003332 -P 5.85567 5.85567 14.63472 -0.003332 -0.003332 0.009164 -P 2.92972 11.70762 11.70762 -0.004435 0.005107 0.005107 -P 11.71051 5.85499 2.92674 -0.001758 -0.005858 -0.006423 -P 11.71051 2.92674 5.85499 -0.001758 -0.006423 -0.005858 -P 5.85499 11.71051 2.92674 -0.005858 -0.001758 -0.006423 -P 2.92674 11.71051 5.85499 -0.006423 -0.001758 -0.005858 -P 5.85499 2.92674 11.71051 -0.005858 -0.006423 -0.001758 -P 2.92674 5.85499 11.71051 -0.006423 -0.005858 -0.001758 -P 5.8423 5.8423 2.90992 0.003127 0.003127 0.003767 -P 5.8423 2.90992 5.8423 0.003127 0.003767 0.003127 -P 2.90992 5.8423 5.8423 0.003767 0.003127 0.003127 -P 14.66579 14.66579 8.77906 -0.004522 -0.004522 -0.003928 -P 14.66579 8.77906 14.66579 -0.004522 -0.003928 -0.004522 -P 8.77906 14.66579 14.66579 -0.003928 -0.004522 -0.004522 -P 14.64619 8.78696 2.91792 0.008334 0.004507 -0.008607 -P 14.64619 2.91792 8.78696 0.008334 -0.008607 0.004507 -P 8.78696 14.64619 2.91792 0.004507 0.008334 -0.008607 -P 8.78696 2.91792 14.64619 0.004507 -0.008607 0.008334 -P 2.91792 14.64619 8.78696 -0.008607 0.008334 0.004507 -P 2.91792 8.78696 14.64619 -0.008607 0.004507 0.008334 -P 8.76986 2.90192 2.90192 0.000466 6.9e-5 6.9e-5 -P 2.90192 8.76986 2.90192 6.9e-5 0.000466 6.9e-5 -P 2.90192 2.90192 8.76986 6.9e-5 6.9e-5 0.000466 -P 0.00183 11.70984 8.78315 -0.00058 0.001499 -0.000758 -P 0.00183 8.78315 11.70984 -0.00058 -0.000758 0.001499 -P 11.70984 0.00183 8.78315 0.001499 -0.00058 -0.000758 -P 8.78315 0.00183 11.70984 -0.000758 -0.00058 0.001499 -P 11.70984 8.78315 0.00183 0.001499 -0.000758 -0.00058 -P 8.78315 11.70984 0.00183 -0.000758 0.001499 -0.00058 -P 17.55993 8.78147 5.85501 0.000991 0.00151 -0.00068 -P 17.55993 5.85501 8.78147 0.000991 -0.00068 0.00151 -P 8.78147 17.55993 5.85501 0.00151 0.000991 -0.00068 -P 5.85501 17.55993 8.78147 -0.00068 0.000991 0.00151 -P 8.78147 5.85501 17.55993 0.00151 -0.00068 0.000991 -P 5.85501 8.78147 17.55993 -0.00068 0.00151 0.000991 -P 14.64294 14.64294 14.64294 -0.00166 -0.00166 -0.00166 -P 14.635 14.635 2.93364 -0.001005 -0.001005 -0.000222 -P 14.635 2.93364 14.635 -0.001005 -0.000222 -0.001005 -P 2.93364 14.635 14.635 -0.000222 -0.001005 -0.001005 -P 14.63258 2.92762 2.92762 -0.000435 0.000213 0.000213 -P 2.92762 14.63258 2.92762 0.000213 -0.000435 0.000213 -P 2.92762 2.92762 14.63258 0.000213 0.000213 -0.000435 -P 2.92182 2.92182 2.92182 0.000927 0.000927 0.000927 -P 0.00967 14.64267 11.71293 -0.002054 -0.001041 -0.000153 -P 0.00967 11.71293 14.64267 -0.002054 -0.000153 -0.001041 -P 14.64267 0.00967 11.71293 -0.001041 -0.002054 -0.000153 -P 14.64267 11.71293 0.00967 -0.001041 -0.000153 -0.002054 -P 11.71293 0.00967 14.64267 -0.000153 -0.002054 -0.001041 -P 11.71293 14.64267 0.00967 -0.000153 -0.001041 -0.002054 -P 17.56067 14.63415 5.85456 -0.001016 -0.000613 -0.000644 -P 14.63415 17.56067 5.85456 -0.000613 -0.001016 -0.000644 -P 17.56067 5.85456 14.63415 -0.001016 -0.000644 -0.000613 -P 14.63415 5.85456 17.56067 -0.000613 -0.000644 -0.001016 -P 0.00195 11.70922 2.93089 0.000459 0.002232 -0.001046 -P 5.85456 17.56067 14.63415 -0.000644 -0.001016 -0.000613 -P 5.85456 14.63415 17.56067 -0.000644 -0.000613 -0.001016 -P 11.70922 0.00195 2.93089 0.002232 0.000459 -0.001046 -P 0.00195 2.93089 11.70922 0.000459 -0.001046 0.002232 -P 11.70922 2.93089 0.00195 0.002232 -0.001046 0.000459 -P 17.55457 5.84977 2.92227 0.001529 -0.000748 0.000452 -P 2.93089 0.00195 11.70922 -0.001046 0.000459 0.002232 -P 17.55457 2.92227 5.84977 0.001529 0.000452 -0.000748 -P 2.93089 11.70922 0.00195 -0.001046 0.002232 0.000459 -P 5.84977 17.55457 2.92227 -0.000748 0.001529 0.000452 -P 2.92227 17.55457 5.84977 0.000452 0.001529 -0.000748 -P 5.84977 2.92227 17.55457 -0.000748 0.000452 0.001529 -P 2.92227 5.84977 17.55457 0.000452 -0.000748 0.001529 -P 0.00363 0.00363 8.77839 -0.001524 -0.001524 0.000888 -P 0.00363 8.77839 0.00363 -0.001524 0.000888 -0.001524 -P 8.77839 0.00363 0.00363 0.000888 -0.001524 -0.001524 -P 0.00389 0.00389 14.63625 0.000153 0.000153 -0.000542 -P 0.00389 14.63625 0.00389 0.000153 -0.000542 0.000153 -P 14.63625 0.00389 0.00389 -0.000542 0.000153 0.000153 -P 17.56011 17.56011 2.92713 -0.000257 -0.000257 2.4e-5 -P 17.56011 2.92713 17.56011 -0.000257 2.4e-5 -0.000257 -P 2.92713 17.56011 17.56011 2.4e-5 -0.000257 -0.000257 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.94707076 stress="-7.50959 0.0 0.0 0.0 -7.50959 0.0 0.0 0.0 -6.48457" pbc="T T T" -In 8.78064 8.78064 8.78064 -0.0 -0.0 0.0 -In 10.27178 10.27178 10.40133 0.22253 0.22253 0.188527 -In 10.27178 7.28949 7.15995 0.22253 -0.22253 -0.188527 -In 7.28949 10.27178 7.15995 -0.22253 0.22253 -0.188527 -In 7.28949 7.28949 10.40133 -0.22253 -0.22253 0.188527 -In 13.15971 10.24082 7.32602 -0.007364 0.009596 0.00095 -In 13.15971 7.32045 10.23526 -0.007364 -0.009596 -0.00095 -In 10.24082 13.15971 7.32602 0.009596 -0.007364 0.00095 -In 10.25442 7.30686 13.19634 -0.001987 0.001987 -0.005636 -In 7.32045 13.15971 10.23526 -0.009596 -0.007364 -0.00095 -In 7.30686 10.25442 13.19634 0.001987 -0.001987 -0.005636 -In 10.25442 10.25442 4.36494 -0.001987 -0.001987 0.005636 -In 10.24082 4.40157 10.23526 0.009596 0.007364 -0.00095 -In 4.40157 10.24082 10.23526 0.007364 0.009596 -0.00095 -In 7.30686 7.30686 4.36494 0.001987 0.001987 0.005636 -In 7.32045 4.40157 7.32602 -0.009596 0.007364 0.00095 -In 4.40157 7.32045 7.32602 0.007364 -0.009596 0.00095 -In 13.17272 13.17272 10.24406 -0.004218 -0.004218 -0.015089 -In 13.20934 10.25168 13.21507 0.000805 0.011718 -0.004501 -In 10.25168 13.20934 13.21507 0.011718 0.000805 -0.004501 -In 13.20934 7.3096 4.3462 0.000805 -0.011718 0.004501 -In 13.17272 4.38855 7.31722 -0.004218 0.004218 0.015089 -In 7.3096 13.20934 4.3462 -0.011718 0.000805 0.004501 -In 4.38855 13.17272 7.31722 0.004218 -0.004218 0.015089 -In 7.3096 4.35193 13.21507 -0.011718 -0.000805 -0.004501 -In 4.35193 7.3096 13.21507 -0.000805 -0.011718 -0.004501 -In 10.25168 4.35193 4.3462 0.011718 -0.000805 0.004501 -In 4.35193 10.25168 4.3462 -0.000805 0.011718 0.004501 -In 4.38855 4.38855 10.24406 0.004218 0.004218 -0.015089 -In 16.09693 10.24366 10.24508 -0.002383 0.001792 -0.003338 -In 10.24366 16.09693 10.24508 0.001792 -0.002383 -0.003338 -In 10.24546 10.24546 16.09999 0.002971 0.002971 0.000543 -In 16.09693 7.31761 7.31619 -0.002383 -0.001792 0.003338 -In 13.17163 13.17163 4.39246 -0.00043 -0.00043 0.001705 -In 13.17163 4.38965 13.16881 -0.00043 0.00043 -0.001705 -In 7.31761 16.09693 7.31619 -0.001792 -0.002383 0.003338 -In 7.31581 7.31581 16.09999 -0.002971 -0.002971 0.000543 -In 4.38965 13.17163 13.16881 0.00043 -0.00043 -0.001705 -In 10.24546 7.31581 1.46129 0.002971 -0.002971 -0.000543 -In 7.31581 10.24546 1.46129 -0.002971 0.002971 -0.000543 -In 10.24366 1.46434 7.31619 0.001792 0.002383 0.003338 -In 7.31761 1.46434 10.24508 -0.001792 0.002383 -0.003338 -In 1.46434 10.24366 7.31619 0.002383 0.001792 0.003338 -In 1.46434 7.31761 10.24508 0.002383 -0.001792 -0.003338 -In 4.38965 4.38965 4.39246 0.00043 0.00043 0.001705 -In 16.09702 13.16933 7.31737 -0.002313 0.002887 0.001551 -In 13.16933 16.09702 7.31737 0.002887 -0.002313 0.001551 -In 16.09658 7.31466 13.16696 -0.001973 -0.001449 -0.005876 -In 13.17862 7.31327 16.10797 -0.002315 0.002078 -0.000698 -In 7.31466 16.09658 13.16696 -0.001449 -0.001973 -0.005876 -In 7.31327 13.17862 16.10797 0.002078 -0.002315 -0.000698 -In 16.09658 10.24661 4.39431 -0.001973 0.001449 0.005876 -In 16.09702 4.39195 10.2439 -0.002313 -0.002887 -0.001551 -In 10.24661 16.09658 4.39431 0.001449 -0.001973 0.005876 -In 10.24801 4.38266 16.10797 -0.002078 0.002315 -0.000698 -In 4.39195 16.09702 10.2439 -0.002887 -0.002313 -0.001551 -In 4.38266 10.24801 16.10797 0.002315 -0.002078 -0.000698 -In 13.17862 10.24801 1.4533 -0.002315 -0.002078 0.000698 -In 10.24801 13.17862 1.4533 -0.002078 -0.002315 0.000698 -In 13.16933 1.46426 10.2439 0.002887 0.002313 -0.001551 -In 10.24661 1.4647 13.16696 0.001449 0.001973 -0.005876 -In 1.46426 13.16933 10.2439 0.002313 0.002887 -0.001551 -In 1.4647 10.24661 13.16696 0.001973 0.001449 -0.005876 -In 7.31327 4.38266 1.4533 0.002078 0.002315 0.000698 -In 7.31466 1.4647 4.39431 -0.001449 0.001973 0.005876 -In 4.38266 7.31327 1.4533 0.002315 0.002078 0.000698 -In 4.39195 1.46426 7.31737 -0.002887 0.002313 0.001551 -In 1.4647 7.31466 4.39431 0.001973 -0.001449 0.005876 -In 1.46426 4.39195 7.31737 0.002313 -0.002887 0.001551 -In 16.10075 13.17569 13.16959 -0.002999 9.1e-5 -0.006862 -In 13.17569 16.10075 13.16959 9.1e-5 -0.002999 -0.006862 -In 13.17884 13.17884 16.10437 0.000669 0.000669 -0.008411 -In 16.10075 4.38558 4.39168 -0.002999 -9.1e-5 0.006862 -In 4.38558 16.10075 4.39168 -9.1e-5 -0.002999 0.006862 -In 4.38244 4.38244 16.10437 -0.000669 -0.000669 -0.008411 -In 13.17884 4.38244 1.45691 0.000669 -0.000669 0.008411 -In 13.17569 1.46053 4.39168 9.1e-5 0.002999 0.006862 -In 4.38244 13.17884 1.45691 -0.000669 0.000669 0.008411 -In 1.46053 13.17569 4.39168 0.002999 9.1e-5 0.006862 -In 4.38558 1.46053 13.16959 -9.1e-5 0.002999 -0.006862 -In 1.46053 4.38558 13.16959 0.002999 -9.1e-5 -0.006862 -In 16.09914 16.09914 10.24564 0.001754 0.001754 -0.011322 -In 16.11216 10.24935 16.10385 -0.002144 0.00812 -0.002942 -In 10.24935 16.11216 16.10385 0.00812 -0.002144 -0.002942 -In 16.11216 7.31192 1.45743 -0.002144 -0.00812 0.002942 -In 16.09914 1.46214 7.31563 0.001754 -0.001754 0.011322 -In 7.31192 16.11216 1.45743 -0.00812 -0.002144 0.002942 -In 1.46214 16.09914 7.31563 -0.001754 0.001754 0.011322 -In 7.31192 1.44911 16.10385 -0.00812 0.002144 -0.002942 -In 1.44911 7.31192 16.10385 0.002144 -0.00812 -0.002942 -In 10.24935 1.44911 1.45743 0.00812 0.002144 0.002942 -In 1.44911 10.24935 1.45743 0.002144 0.00812 0.002942 -In 1.46214 1.46214 10.24564 -0.001754 -0.001754 -0.011322 -In 16.09855 16.09855 4.39059 0.000238 0.000238 0.00301 -In 16.09938 4.3868 16.09425 0.000604 -0.000928 0.00053 -In 16.09938 13.17448 1.46702 0.000604 0.000928 -0.00053 -In 4.3868 16.09938 16.09425 -0.000928 0.000604 0.00053 -In 13.17448 16.09938 1.46702 0.000928 0.000604 -0.00053 -In 16.09855 1.46272 13.17068 0.000238 -0.000238 -0.00301 -In 13.17448 1.4619 16.09425 0.000928 -0.000604 0.00053 -In 1.46272 16.09855 13.17068 -0.000238 0.000238 -0.00301 -In 1.4619 13.17448 16.09425 -0.000604 0.000928 0.00053 -In 4.3868 1.4619 1.46702 -0.000928 -0.000604 -0.00053 -In 1.4619 4.3868 1.46702 -0.000604 -0.000928 -0.00053 -In 1.46272 1.46272 4.39059 -0.000238 -0.000238 0.00301 -In 16.09872 16.09872 16.09866 0.001412 0.001412 -0.003581 -In 16.09872 1.46256 1.46262 0.001412 -0.001412 0.003581 -In 1.46256 16.09872 1.46262 -0.001412 0.001412 0.003581 -In 1.46256 1.46256 16.09866 -0.001412 -0.001412 -0.003581 -P 11.69226 11.69226 8.80534 0.005833 0.005833 0.017478 -P 11.76094 8.77119 11.77638 -0.013248 -0.001203 0.000506 -P 8.77119 11.76094 11.77638 -0.001203 -0.013248 0.000506 -P 11.76094 8.79009 5.78489 -0.013248 0.001203 -0.000506 -P 11.69226 5.86902 8.75593 0.005833 -0.005833 -0.017478 -P 8.79009 11.76094 5.78489 0.001203 -0.013248 -0.000506 -P 8.79009 5.80033 11.77638 0.001203 0.013248 0.000506 -P 5.86902 11.69226 8.75593 -0.005833 0.005833 -0.017478 -P 5.80033 8.79009 11.77638 0.013248 0.001203 0.000506 -P 8.77119 5.80033 5.78489 -0.001203 0.013248 -0.000506 -P 5.80033 8.77119 5.78489 0.013248 -0.001203 -0.000506 -P 5.86902 5.86902 8.80534 -0.005833 -0.005833 0.017478 -P 14.63308 8.78064 8.78064 0.003651 -0.0 0.0 -P 8.78064 14.63308 8.78064 -0.0 0.003651 0.0 -P 8.78064 8.78064 14.64013 -0.0 -0.0 0.000827 -P 8.78064 8.78064 2.92114 -0.0 -0.0 -0.000827 -P 8.78064 2.9282 8.78064 -0.0 -0.003651 0.0 -P 2.9282 8.78064 8.78064 -0.003651 -0.0 0.0 -P 14.63637 11.70944 11.71003 -0.001986 -0.003135 0.006383 -P 11.70944 14.63637 11.71003 -0.003135 -0.001986 0.006383 -P 11.7147 11.7147 14.64645 -0.001859 -0.001859 0.00319 -P 14.62857 11.70599 5.86019 0.001318 -0.002526 -0.002272 -P 11.70599 14.62857 5.86019 -0.002526 0.001318 -0.002272 -P 14.62857 5.85529 11.70108 0.001318 0.002526 0.002272 -P 11.71865 5.84262 14.65241 0.002217 -0.002217 0.004029 -P 5.85529 14.62857 11.70108 0.002526 0.001318 0.002272 -P 5.84262 11.71865 14.65241 -0.002217 0.002217 0.004029 -P 14.63637 5.85183 5.85124 -0.001986 0.003135 -0.006383 -P 11.71865 11.71865 2.90887 0.002217 0.002217 -0.004029 -P 11.70599 2.93271 11.70108 -0.002526 -0.001318 0.002272 -P 5.85183 14.63637 5.85124 0.003135 -0.001986 -0.006383 -P 5.84657 5.84657 14.64645 0.001859 0.001859 0.00319 -P 2.93271 11.70599 11.70108 -0.001318 -0.002526 0.002272 -P 11.7147 5.84657 2.91483 -0.001859 0.001859 -0.00319 -P 11.70944 2.9249 5.85124 -0.003135 0.001986 -0.006383 -P 5.84657 11.7147 2.91483 0.001859 -0.001859 -0.00319 -P 2.9249 11.70944 5.85124 0.001986 -0.003135 -0.006383 -P 5.85183 2.9249 11.71003 0.003135 0.001986 0.006383 -P 2.9249 5.85183 11.71003 0.001986 0.003135 0.006383 -P 5.84262 5.84262 2.90887 -0.002217 -0.002217 -0.004029 -P 5.85529 2.93271 5.86019 0.002526 -0.001318 -0.002272 -P 2.93271 5.85529 5.86019 -0.001318 0.002526 -0.002272 -P 14.63749 14.63749 8.77931 -0.002535 -0.002535 0.008365 -P 14.65907 8.7723 14.65919 -0.000731 -0.003905 0.001629 -P 8.7723 14.65907 14.65919 -0.003905 -0.000731 0.001629 -P 14.65907 8.78898 2.90208 -0.000731 0.003905 -0.001629 -P 14.63749 2.92378 8.78196 -0.002535 0.002535 -0.008365 -P 8.78898 14.65907 2.90208 0.003905 -0.000731 -0.001629 -P 8.78898 2.90221 14.65919 0.003905 0.000731 0.001629 -P 2.92378 14.63749 8.78196 0.002535 -0.002535 -0.008365 -P 2.90221 8.78898 14.65919 0.000731 0.003905 0.001629 -P 8.7723 2.90221 2.90208 -0.003905 0.000731 -0.001629 -P 2.90221 8.7723 2.90208 0.000731 -0.003905 -0.001629 -P 2.92378 2.92378 8.77931 0.002535 0.002535 0.008365 -P 0.0 11.70681 8.78064 -0.0 -0.003094 0.0 -P 0.0 8.78064 11.70735 -0.0 -0.0 0.000981 -P 11.70681 0.0 8.78064 -0.003094 -0.0 0.0 -P 8.78064 0.0 11.70735 -0.0 -0.0 0.000981 -P 11.71003 8.78064 0.0 0.003611 -0.0 0.0 -P 8.78064 11.71003 0.0 -0.0 0.003611 0.0 -P 0.0 8.78064 5.85392 -0.0 -0.0 -0.000981 -P 0.0 5.85447 8.78064 -0.0 0.003094 0.0 -P 8.78064 0.0 5.85392 -0.0 -0.0 -0.000981 -P 5.85447 0.0 8.78064 0.003094 -0.0 0.0 -P 8.78064 5.85125 0.0 -0.0 -0.003611 0.0 -P 5.85125 8.78064 0.0 -0.003611 -0.0 0.0 -P 14.63734 14.63734 14.63234 -0.000704 -0.000704 0.00423 -P 14.63552 14.63552 2.9296 0.000963 0.000963 0.001479 -P 14.63552 2.92576 14.63168 0.000963 -0.000963 -0.001479 -P 2.92576 14.63552 14.63168 -0.000963 0.000963 -0.001479 -P 14.63734 2.92394 2.92893 -0.000704 0.000704 -0.00423 -P 2.92394 14.63734 2.92893 0.000704 -0.000704 -0.00423 -P 2.92394 2.92394 14.63234 0.000704 0.000704 0.00423 -P 2.92576 2.92576 2.9296 -0.000963 -0.000963 0.001479 -P 0.00202 14.63614 11.70543 0.00044 -0.002613 0.002533 -P 0.00236 11.71147 14.6296 -7.5e-5 -0.001496 0.003609 -P 14.63614 0.00202 11.70543 -0.002613 0.00044 0.002533 -P 14.6437 11.71307 17.55855 0.005337 0.000303 -0.001101 -P 11.71147 0.00236 14.6296 -0.001496 -7.5e-5 0.003609 -P 11.71307 14.6437 17.55855 0.000303 0.005337 -0.001101 -P 17.55925 14.63614 5.85584 -0.00044 -0.002613 -0.002533 -P 14.63614 17.55925 5.85584 -0.002613 -0.00044 -0.002533 -P 17.55892 5.8498 14.6296 7.5e-5 0.001496 0.003609 -P 14.6437 5.8482 0.00272 0.005337 -0.000303 0.001101 -P 17.55892 11.71147 2.93167 7.5e-5 -0.001496 -0.003609 -P 5.8498 17.55892 14.6296 0.001496 7.5e-5 0.003609 -P 5.8482 14.6437 0.00272 -0.000303 0.005337 0.001101 -P 11.71147 17.55892 2.93167 -0.001496 7.5e-5 -0.003609 -P 17.55925 2.92513 11.70543 -0.00044 0.002613 0.002533 -P 11.71307 2.91758 0.00272 0.000303 -0.005337 0.001101 -P 0.00236 5.8498 2.93167 -7.5e-5 0.001496 -0.003609 -P 2.92513 17.55925 11.70543 0.002613 -0.00044 0.002533 -P 0.00202 2.92513 5.85584 0.00044 0.002613 -0.002533 -P 2.91758 11.71307 0.00272 -0.005337 0.000303 0.001101 -P 5.8498 0.00236 2.93167 0.001496 -7.5e-5 -0.003609 -P 2.92513 0.00202 5.85584 0.002613 0.00044 -0.002533 -P 5.8482 2.91758 17.55855 -0.000303 -0.005337 -0.001101 -P 2.91758 5.8482 17.55855 -0.005337 -0.000303 -0.001101 -P 0.0 0.0 8.78064 -0.0 -0.0 0.0 -P 0.0 8.78064 0.0 -0.0 -0.0 0.0 -P 8.78064 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 14.63389 -0.0 -0.0 0.004698 -P 0.0 14.63532 0.0 -0.0 0.000991 0.0 -P 14.63532 0.0 0.0 0.000991 -0.0 0.0 -P 0.0 0.0 2.92738 -0.0 -0.0 -0.004698 -P 0.0 2.92595 0.0 -0.0 -0.000991 0.0 -P 2.92595 0.0 0.0 -0.000991 -0.0 0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.9666954 stress="-7.49911 0.0 0.0 0.0 -7.49911 0.0 0.0 0.0 -6.50892" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 0.0 0.0 -In 10.28252 10.28252 10.41042 0.129723 0.129723 0.095854 -In 10.28252 7.27876 7.15085 0.129723 -0.129723 -0.095854 -In 7.27876 10.28252 7.15085 -0.129723 0.129723 -0.095854 -In 7.27876 7.27876 10.41042 -0.129723 -0.129723 0.095854 -In 13.15935 10.24128 7.32606 -0.001351 0.002036 0.003077 -In 13.15935 7.31999 10.23521 -0.001351 -0.002036 -0.003077 -In 10.24128 13.15935 7.32606 0.002036 -0.001351 0.003077 -In 10.25432 7.30695 13.19606 -0.004612 0.004612 0.003012 -In 7.31999 13.15935 10.23521 -0.002036 -0.001351 -0.003077 -In 7.30695 10.25432 13.19606 0.004612 -0.004612 0.003012 -In 10.25432 10.25432 4.36521 -0.004612 -0.004612 -0.003012 -In 10.24128 4.40192 10.23521 0.002036 0.001351 -0.003077 -In 4.40192 10.24128 10.23521 0.001351 0.002036 -0.003077 -In 7.30695 7.30695 4.36521 0.004612 0.004612 -0.003012 -In 7.31999 4.40192 7.32606 -0.002036 0.001351 0.003077 -In 4.40192 7.31999 7.32606 0.001351 -0.002036 0.003077 -In 13.17252 13.17252 10.24333 0.002691 0.002691 -0.006277 -In 13.20938 10.25224 13.21486 0.003106 0.000812 0.001869 -In 10.25224 13.20938 13.21486 0.000812 0.003106 0.001869 -In 13.20938 7.30903 4.34642 0.003106 -0.000812 -0.001869 -In 13.17252 4.38875 7.31795 0.002691 -0.002691 0.006277 -In 7.30903 13.20938 4.34642 -0.000812 0.003106 -0.001869 -In 4.38875 13.17252 7.31795 -0.002691 0.002691 0.006277 -In 7.30903 4.3519 13.21486 -0.000812 -0.003106 0.001869 -In 4.3519 7.30903 13.21486 -0.003106 -0.000812 0.001869 -In 10.25224 4.3519 4.34642 0.000812 -0.003106 -0.001869 -In 4.3519 10.25224 4.34642 -0.003106 0.000812 -0.001869 -In 4.38875 4.38875 10.24333 -0.002691 -0.002691 -0.006277 -In 16.09682 10.24375 10.24492 -0.001086 0.000889 -6.8e-5 -In 10.24375 16.09682 10.24492 0.000889 -0.001086 -6.8e-5 -In 10.2456 10.2456 16.10001 0.001063 0.001063 0.002043 -In 16.09682 7.31753 7.31635 -0.001086 -0.000889 6.8e-5 -In 13.17161 13.17161 4.39254 0.000969 0.000969 -0.000712 -In 13.17161 4.38967 13.16873 0.000969 -0.000969 0.000712 -In 7.31753 16.09682 7.31635 -0.000889 -0.001086 6.8e-5 -In 7.31567 7.31567 16.10001 -0.001063 -0.001063 0.002043 -In 4.38967 13.17161 13.16873 -0.000969 0.000969 0.000712 -In 10.2456 7.31567 1.46126 0.001063 -0.001063 -0.002043 -In 7.31567 10.2456 1.46126 -0.001063 0.001063 -0.002043 -In 10.24375 1.46446 7.31635 0.000889 0.001086 6.8e-5 -In 7.31753 1.46446 10.24492 -0.000889 0.001086 -6.8e-5 -In 1.46446 10.24375 7.31635 0.001086 0.000889 6.8e-5 -In 1.46446 7.31753 10.24492 0.001086 -0.000889 -6.8e-5 -In 4.38967 4.38967 4.39254 -0.000969 -0.000969 -0.000712 -In 16.0969 13.16947 7.31745 -0.00154 0.002778 0.001814 -In 13.16947 16.0969 7.31745 0.002778 -0.00154 0.001814 -In 16.09648 7.31459 13.16668 0.000142 0.000784 -0.000581 -In 13.1785 7.31337 16.10794 0.001321 0.001189 0.000816 -In 7.31459 16.09648 13.16668 0.000784 0.000142 -0.000581 -In 7.31337 13.1785 16.10794 0.001189 0.001321 0.000816 -In 16.09648 10.24668 4.3946 0.000142 -0.000784 0.000581 -In 16.0969 4.39181 10.24383 -0.00154 -0.002778 -0.001814 -In 10.24668 16.09648 4.3946 -0.000784 0.000142 0.000581 -In 10.24791 4.38277 16.10794 -0.001189 -0.001321 0.000816 -In 4.39181 16.0969 10.24383 -0.002778 -0.00154 -0.001814 -In 4.38277 10.24791 16.10794 -0.001321 -0.001189 0.000816 -In 13.1785 10.24791 1.45334 0.001321 -0.001189 -0.000816 -In 10.24791 13.1785 1.45334 -0.001189 0.001321 -0.000816 -In 13.16947 1.46437 10.24383 0.002778 0.00154 -0.001814 -In 10.24668 1.46479 13.16668 -0.000784 -0.000142 -0.000581 -In 1.46437 13.16947 10.24383 0.00154 0.002778 -0.001814 -In 1.46479 10.24668 13.16668 -0.000142 -0.000784 -0.000581 -In 7.31337 4.38277 1.45334 0.001189 -0.001321 -0.000816 -In 7.31459 1.46479 4.3946 0.000784 -0.000142 0.000581 -In 4.38277 7.31337 1.45334 -0.001321 0.001189 -0.000816 -In 4.39181 1.46437 7.31745 -0.002778 0.00154 0.001814 -In 1.46479 7.31459 4.3946 -0.000142 0.000784 0.000581 -In 1.46437 4.39181 7.31745 0.00154 -0.002778 0.001814 -In 16.1006 13.1757 13.16926 -0.001623 -8.7e-5 -0.001542 -In 13.1757 16.1006 13.16926 -8.7e-5 -0.001623 -0.001542 -In 13.17887 13.17887 16.10396 0.000841 0.000841 -0.00286 -In 16.1006 4.38558 4.39202 -0.001623 8.7e-5 0.001542 -In 4.38558 16.1006 4.39202 8.7e-5 -0.001623 0.001542 -In 4.38241 4.38241 16.10396 -0.000841 -0.000841 -0.00286 -In 13.17887 4.38241 1.45731 0.000841 -0.000841 0.00286 -In 13.1757 1.46067 4.39202 -8.7e-5 0.001623 0.001542 -In 4.38241 13.17887 1.45731 -0.000841 0.000841 0.00286 -In 1.46067 13.1757 4.39202 0.001623 -8.7e-5 0.001542 -In 4.38558 1.46067 13.16926 8.7e-5 0.001623 -0.001542 -In 1.46067 4.38558 13.16926 0.001623 8.7e-5 -0.001542 -In 16.09922 16.09922 10.24509 0.001131 0.001131 -0.005823 -In 16.11206 10.24974 16.1037 -0.000486 0.001274 -0.001219 -In 10.24974 16.11206 16.1037 0.001274 -0.000486 -0.001219 -In 16.11206 7.31153 1.45757 -0.000486 -0.001274 0.001219 -In 16.09922 1.46205 7.31618 0.001131 -0.001131 0.005823 -In 7.31153 16.11206 1.45757 -0.001274 -0.000486 0.001219 -In 1.46205 16.09922 7.31618 -0.001131 0.001131 0.005823 -In 7.31153 1.44922 16.1037 -0.001274 0.000486 -0.001219 -In 1.44922 7.31153 16.1037 0.000486 -0.001274 -0.001219 -In 10.24974 1.44922 1.45757 0.001274 0.000486 0.001219 -In 1.44922 10.24974 1.45757 0.000486 0.001274 0.001219 -In 1.46205 1.46205 10.24509 -0.001131 -0.001131 -0.005823 -In 16.09857 16.09857 4.39074 0.000718 0.000718 0.000843 -In 16.09941 4.38675 16.09428 0.000768 -0.001343 0.000362 -In 16.09941 13.17452 1.467 0.000768 0.001343 -0.000362 -In 4.38675 16.09941 16.09428 -0.001343 0.000768 0.000362 -In 13.17452 16.09941 1.467 0.001343 0.000768 -0.000362 -In 16.09857 1.46271 13.17054 0.000718 -0.000718 -0.000843 -In 13.17452 1.46187 16.09428 0.001343 -0.000768 0.000362 -In 1.46271 16.09857 13.17054 -0.000718 0.000718 -0.000843 -In 1.46187 13.17452 16.09428 -0.000768 0.001343 0.000362 -In 4.38675 1.46187 1.467 -0.001343 -0.000768 -0.000362 -In 1.46187 4.38675 1.467 -0.000768 -0.001343 -0.000362 -In 1.46271 1.46271 4.39074 -0.000718 -0.000718 0.000843 -In 16.09879 16.09879 16.09848 0.000635 0.000635 -0.001103 -In 16.09879 1.46249 1.46279 0.000635 -0.000635 0.001103 -In 1.46249 16.09879 1.46279 -0.000635 0.000635 0.001103 -In 1.46249 1.46249 16.09848 -0.000635 -0.000635 -0.001103 -P 11.69254 11.69254 8.80619 0.018277 0.018277 -0.000178 -P 11.7603 8.77113 11.77641 0.013162 -0.011357 0.016518 -P 8.77113 11.7603 11.77641 -0.011357 0.013162 0.016518 -P 11.7603 8.79015 5.78487 0.013162 0.011357 -0.016518 -P 11.69254 5.86874 8.75509 0.018277 -0.018277 0.000178 -P 8.79015 11.7603 5.78487 0.011357 0.013162 -0.016518 -P 8.79015 5.80097 11.77641 0.011357 -0.013162 0.016518 -P 5.86874 11.69254 8.75509 -0.018277 0.018277 0.000178 -P 5.80097 8.79015 11.77641 -0.013162 0.011357 0.016518 -P 8.77113 5.80097 5.78487 -0.011357 -0.013162 -0.016518 -P 5.80097 8.77113 5.78487 -0.013162 -0.011357 -0.016518 -P 5.86874 5.86874 8.80619 -0.018277 -0.018277 -0.000178 -P 14.63325 8.78064 8.78064 -0.003542 0.0 0.0 -P 8.78064 14.63325 8.78064 0.0 -0.003542 0.0 -P 8.78064 8.78064 14.64017 0.0 0.0 0.000793 -P 8.78064 8.78064 2.9211 0.0 0.0 -0.000793 -P 8.78064 2.92802 8.78064 0.0 0.003542 0.0 -P 2.92802 8.78064 8.78064 0.003542 0.0 0.0 -P 14.63628 11.70929 11.71034 -0.00292 7.5e-5 -0.001001 -P 11.70929 14.63628 11.71034 7.5e-5 -0.00292 -0.001001 -P 11.71461 11.71461 14.6466 -0.001459 -0.001459 0.000264 -P 14.62863 11.70587 5.86008 -0.002971 -0.000732 0.001355 -P 11.70587 14.62863 5.86008 -0.000732 -0.002971 0.001355 -P 14.62863 5.85541 11.70119 -0.002971 0.000732 -0.001355 -P 11.71876 5.84251 14.6526 -0.000516 0.000516 -0.001722 -P 5.85541 14.62863 11.70119 0.000732 -0.002971 -0.001355 -P 5.84251 11.71876 14.6526 0.000516 -0.000516 -0.001722 -P 14.63628 5.85199 5.85093 -0.00292 -7.5e-5 0.001001 -P 11.71876 11.71876 2.90867 -0.000516 -0.000516 0.001722 -P 11.70587 2.93264 11.70119 -0.000732 0.002971 -0.001355 -P 5.85199 14.63628 5.85093 -7.5e-5 -0.00292 0.001001 -P 5.84666 5.84666 14.6466 0.001459 0.001459 0.000264 -P 2.93264 11.70587 11.70119 0.002971 -0.000732 -0.001355 -P 11.71461 5.84666 2.91467 -0.001459 0.001459 -0.000264 -P 11.70929 2.925 5.85093 7.5e-5 0.00292 0.001001 -P 5.84666 11.71461 2.91467 0.001459 -0.001459 -0.000264 -P 2.925 11.70929 5.85093 0.00292 7.5e-5 0.001001 -P 5.85199 2.925 11.71034 -7.5e-5 0.00292 -0.001001 -P 2.925 5.85199 11.71034 0.00292 -7.5e-5 -0.001001 -P 5.84251 5.84251 2.90867 0.000516 0.000516 0.001722 -P 5.85541 2.93264 5.86008 0.000732 0.002971 0.001355 -P 2.93264 5.85541 5.86008 0.002971 0.000732 0.001355 -P 14.63737 14.63737 8.77971 -0.000551 -0.000551 0.0048 -P 14.65903 8.77211 14.65927 -0.00066 -4.2e-5 -0.000416 -P 8.77211 14.65903 14.65927 -4.2e-5 -0.00066 -0.000416 -P 14.65903 8.78917 2.90201 -0.00066 4.2e-5 0.000416 -P 14.63737 2.92391 8.78156 -0.000551 0.000551 -0.0048 -P 8.78917 14.65903 2.90201 4.2e-5 -0.00066 0.000416 -P 8.78917 2.90224 14.65927 4.2e-5 0.00066 -0.000416 -P 2.92391 14.63737 8.78156 0.000551 -0.000551 -0.0048 -P 2.90224 8.78917 14.65927 0.00066 4.2e-5 -0.000416 -P 8.77211 2.90224 2.90201 -4.2e-5 0.00066 0.000416 -P 2.90224 8.77211 2.90201 0.00066 -4.2e-5 0.000416 -P 2.92391 2.92391 8.77971 0.000551 0.000551 0.0048 -P -0.0 11.70666 8.78064 0.0 -0.000529 0.0 -P -0.0 8.78064 11.7074 0.0 0.0 -0.002087 -P 11.70666 -0.0 8.78064 -0.000529 0.0 0.0 -P 8.78064 -0.0 11.7074 0.0 0.0 -0.002087 -P 11.7102 8.78064 0.0 0.000719 0.0 0.0 -P 8.78064 11.7102 0.0 0.0 0.000719 0.0 -P -0.0 8.78064 5.85388 0.0 0.0 0.002087 -P -0.0 5.85462 8.78064 0.0 0.000529 0.0 -P 8.78064 -0.0 5.85388 0.0 0.0 0.002087 -P 5.85462 -0.0 8.78064 0.000529 0.0 0.0 -P 8.78064 5.85107 0.0 0.0 -0.000719 0.0 -P 5.85107 8.78064 0.0 -0.000719 0.0 0.0 -P 14.63731 14.63731 14.63255 0.000301 0.000301 -0.000472 -P 14.63556 14.63556 2.92967 0.000294 0.000294 0.001698 -P 14.63556 2.92571 14.63161 0.000294 -0.000294 -0.001698 -P 2.92571 14.63556 14.63161 -0.000294 0.000294 -0.001698 -P 14.63731 2.92397 2.92873 0.000301 -0.000301 0.000472 -P 2.92397 14.63731 2.92873 -0.000301 0.000301 0.000472 -P 2.92397 2.92397 14.63255 -0.000301 -0.000301 -0.000472 -P 2.92571 2.92571 2.92967 -0.000294 -0.000294 0.001698 -P 0.00204 14.63602 11.70555 -0.000314 -0.000652 -0.001051 -P 0.00235 11.7114 14.62978 0.000535 0.000863 -0.001519 -P 14.63602 0.00204 11.70555 -0.000652 -0.000314 -0.001051 -P 14.64396 11.71308 17.5585 7.2e-5 0.001573 -0.000476 -P 11.7114 0.00235 14.62978 0.000863 0.000535 -0.001519 -P 11.71308 14.64396 17.5585 0.001573 7.2e-5 -0.000476 -P 17.55923 14.63602 5.85572 0.000314 -0.000652 0.001051 -P 14.63602 17.55923 5.85572 -0.000652 0.000314 0.001051 -P 17.55892 5.84987 14.62978 -0.000535 -0.000863 -0.001519 -P 14.64396 5.84819 0.00278 7.2e-5 -0.001573 0.000476 -P 17.55892 11.7114 2.9315 -0.000535 0.000863 0.001519 -P 5.84987 17.55892 14.62978 -0.000863 -0.000535 -0.001519 -P 5.84819 14.64396 0.00278 -0.001573 7.2e-5 0.000476 -P 11.7114 17.55892 2.9315 0.000863 -0.000535 0.001519 -P 17.55923 2.92526 11.70555 0.000314 0.000652 -0.001051 -P 11.71308 2.91732 0.00278 0.001573 -7.2e-5 0.000476 -P 0.00235 5.84987 2.9315 0.000535 -0.000863 0.001519 -P 2.92526 17.55923 11.70555 0.000652 0.000314 -0.001051 -P 0.00204 2.92526 5.85572 -0.000314 0.000652 0.001051 -P 2.91732 11.71308 0.00278 -7.2e-5 0.001573 0.000476 -P 5.84987 0.00235 2.9315 -0.000863 0.000535 0.001519 -P 2.92526 0.00204 5.85572 0.000652 -0.000314 0.001051 -P 5.84819 2.91732 17.5585 -0.001573 -7.2e-5 -0.000476 -P 2.91732 5.84819 17.5585 -7.2e-5 -0.001573 -0.000476 -P -0.0 -0.0 8.78064 0.0 0.0 0.0 -P -0.0 8.78064 0.0 0.0 0.0 0.0 -P 8.78064 -0.0 0.0 0.0 0.0 0.0 -P -0.0 -0.0 14.63412 0.0 0.0 0.000172 -P -0.0 14.63537 0.0 0.0 0.00162 0.0 -P 14.63537 -0.0 0.0 0.00162 0.0 0.0 -P -0.0 -0.0 2.92715 0.0 0.0 -0.000172 -P -0.0 2.9259 0.0 0.0 -0.00162 0.0 -P 2.9259 -0.0 0.0 -0.00162 0.0 0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97489325 stress="-7.48232 0.0 -0.0 0.0 -7.48232 0.0 -0.0 0.0 -6.53558" pbc="T T T" -In 8.78064 8.78064 8.78064 -0.0 0.0 0.0 -In 10.29671 10.29671 10.42245 0.013898 0.013898 -0.01965 -In 10.29671 7.26456 7.13883 0.013898 -0.013898 0.01965 -In 7.26456 10.29671 7.13883 -0.013898 0.013898 0.01965 -In 7.26456 7.26456 10.42245 -0.013898 -0.013898 -0.01965 -In 13.15888 10.2419 7.32612 0.006215 -0.008098 0.006041 -In 13.15888 7.31938 10.23515 0.006215 0.008098 -0.006041 -In 10.2419 13.15888 7.32612 -0.008098 0.006215 0.006041 -In 10.2542 7.30708 13.1957 -0.008184 0.008184 0.014113 -In 7.31938 13.15888 10.23515 0.008098 0.006215 -0.006041 -In 7.30708 10.2542 13.1957 0.008184 -0.008184 0.014113 -In 10.2542 10.2542 4.36557 -0.008184 -0.008184 -0.014113 -In 10.2419 4.40239 10.23515 -0.008098 -0.006215 -0.006041 -In 4.40239 10.2419 10.23515 -0.006215 -0.008098 -0.006041 -In 7.30708 7.30708 4.36557 0.008184 0.008184 -0.014113 -In 7.31938 4.40239 7.32612 0.008098 -0.006215 0.006041 -In 4.40239 7.31938 7.32612 -0.006215 0.008098 0.006041 -In 13.17225 13.17225 10.24237 0.011756 0.011756 0.00519 -In 13.20943 10.25299 13.21457 0.006127 -0.013905 0.010391 -In 10.25299 13.20943 13.21457 -0.013905 0.006127 0.010391 -In 13.20943 7.30829 4.34671 0.006127 0.013905 -0.010391 -In 13.17225 4.38902 7.31891 0.011756 -0.011756 -0.00519 -In 7.30829 13.20943 4.34671 0.013905 0.006127 -0.010391 -In 4.38902 13.17225 7.31891 -0.011756 0.011756 -0.00519 -In 7.30829 4.35184 13.21457 0.013905 -0.006127 0.010391 -In 4.35184 7.30829 13.21457 -0.006127 0.013905 0.010391 -In 10.25299 4.35184 4.34671 -0.013905 -0.006127 -0.010391 -In 4.35184 10.25299 4.34671 -0.006127 -0.013905 -0.010391 -In 4.38902 4.38902 10.24237 -0.011756 -0.011756 0.00519 -In 16.09667 10.24386 10.24471 0.000624 -0.00027 0.004294 -In 10.24386 16.09667 10.24471 -0.00027 0.000624 0.004294 -In 10.24579 10.24579 16.10005 -0.001395 -0.001395 0.00401 -In 16.09667 7.31741 7.31657 0.000624 0.00027 -0.004294 -In 13.17158 13.17158 4.39265 0.002761 0.002761 -0.00383 -In 13.17158 4.3897 13.16862 0.002761 -0.002761 0.00383 -In 7.31741 16.09667 7.31657 0.00027 0.000624 -0.004294 -In 7.31548 7.31548 16.10005 0.001395 0.001395 0.00401 -In 4.3897 13.17158 13.16862 -0.002761 0.002761 0.00383 -In 10.24579 7.31548 1.46123 -0.001395 0.001395 -0.00401 -In 7.31548 10.24579 1.46123 0.001395 -0.001395 -0.00401 -In 10.24386 1.46461 7.31657 -0.00027 -0.000624 -0.004294 -In 7.31741 1.46461 10.24471 0.00027 -0.000624 0.004294 -In 1.46461 10.24386 7.31657 -0.000624 -0.00027 -0.004294 -In 1.46461 7.31741 10.24471 -0.000624 0.00027 0.004294 -In 4.3897 4.3897 4.39265 -0.002761 -0.002761 -0.00383 -In 16.09676 13.16965 7.31755 -0.000583 0.002597 0.002201 -In 13.16965 16.09676 7.31755 0.002597 -0.000583 0.002201 -In 16.09636 7.3145 13.1663 0.002834 0.003788 0.006431 -In 13.17836 7.3135 16.10789 0.006167 7.9e-5 0.002699 -In 7.3145 16.09636 13.1663 0.003788 0.002834 0.006431 -In 7.3135 13.17836 16.10789 7.9e-5 0.006167 0.002699 -In 16.09636 10.24677 4.39497 0.002834 -0.003788 -0.006431 -In 16.09676 4.39162 10.24373 -0.000583 -0.002597 -0.002201 -In 10.24677 16.09636 4.39497 -0.003788 0.002834 -0.006431 -In 10.24778 4.38292 16.10789 -7.9e-5 -0.006167 0.002699 -In 4.39162 16.09676 10.24373 -0.002597 -0.000583 -0.002201 -In 4.38292 10.24778 16.10789 -0.006167 -7.9e-5 0.002699 -In 13.17836 10.24778 1.45338 0.006167 -7.9e-5 -0.002699 -In 10.24778 13.17836 1.45338 -7.9e-5 0.006167 -0.002699 -In 13.16965 1.46452 10.24373 0.002597 0.000583 -0.002201 -In 10.24677 1.46492 13.1663 -0.003788 -0.002834 0.006431 -In 1.46452 13.16965 10.24373 0.000583 0.002597 -0.002201 -In 1.46492 10.24677 13.1663 -0.002834 -0.003788 0.006431 -In 7.3135 4.38292 1.45338 7.9e-5 -0.006167 -0.002699 -In 7.3145 1.46492 4.39497 0.003788 -0.002834 -0.006431 -In 4.38292 7.3135 1.45338 -0.006167 7.9e-5 -0.002699 -In 4.39162 1.46452 7.31755 -0.002597 0.000583 0.002201 -In 1.46492 7.3145 4.39497 -0.002834 0.003788 -0.006431 -In 1.46452 4.39162 7.31755 0.000583 -0.002597 0.002201 -In 16.10041 13.17571 13.16882 0.000263 -0.000345 0.005469 -In 13.17571 16.10041 13.16882 -0.000345 0.000263 0.005469 -In 13.17891 13.17891 16.10343 0.001051 0.001051 0.004581 -In 16.10041 4.38557 4.39245 0.000263 0.000345 -0.005469 -In 4.38557 16.10041 4.39245 0.000345 0.000263 -0.005469 -In 4.38236 4.38236 16.10343 -0.001051 -0.001051 0.004581 -In 13.17891 4.38236 1.45785 0.001051 -0.001051 -0.004581 -In 13.17571 1.46086 4.39245 -0.000345 -0.000263 -0.005469 -In 4.38236 13.17891 1.45785 -0.001051 0.001051 -0.004581 -In 1.46086 13.17571 4.39245 -0.000263 -0.000345 -0.005469 -In 4.38557 1.46086 13.16882 0.000345 -0.000263 0.005469 -In 1.46086 4.38557 13.16882 -0.000263 0.000345 0.005469 -In 16.09933 16.09933 10.24437 0.000309 0.000309 0.001324 -In 16.11192 10.25026 16.10352 0.001753 -0.007956 0.001124 -In 10.25026 16.11192 16.10352 -0.007956 0.001753 0.001124 -In 16.11192 7.31101 1.45776 0.001753 0.007956 -0.001124 -In 16.09933 1.46194 7.3169 0.000309 -0.000309 -0.001324 -In 7.31101 16.11192 1.45776 0.007956 0.001753 -0.001124 -In 1.46194 16.09933 7.3169 -0.000309 0.000309 -0.001324 -In 7.31101 1.44935 16.10352 0.007956 -0.001753 0.001124 -In 1.44935 7.31101 16.10352 -0.001753 0.007956 0.001124 -In 10.25026 1.44935 1.45776 -0.007956 -0.001753 -0.001124 -In 1.44935 10.25026 1.45776 -0.001753 -0.007956 -0.001124 -In 1.46194 1.46194 10.24437 -0.000309 -0.000309 0.001324 -In 16.09858 16.09858 4.39093 0.0013 0.0013 -0.001931 -In 16.09945 4.38669 16.09431 0.000966 -0.001846 0.000112 -In 16.09945 13.17458 1.46696 0.000966 0.001846 -0.000112 -In 4.38669 16.09945 16.09431 -0.001846 0.000966 0.000112 -In 13.17458 16.09945 1.46696 0.001846 0.000966 -0.000112 -In 16.09858 1.46269 13.17034 0.0013 -0.0013 0.001931 -In 13.17458 1.46183 16.09431 0.001846 -0.000966 0.000112 -In 1.46269 16.09858 13.17034 -0.0013 0.0013 0.001931 -In 1.46183 13.17458 16.09431 -0.000966 0.001846 0.000112 -In 4.38669 1.46183 1.46696 -0.001846 -0.000966 -0.000112 -In 1.46183 4.38669 1.46696 -0.000966 -0.001846 -0.000112 -In 1.46269 1.46269 4.39093 -0.0013 -0.0013 -0.001931 -In 16.09888 16.09888 16.09825 -0.000358 -0.000358 0.002359 -In 16.09888 1.4624 1.46302 -0.000358 0.000358 -0.002359 -In 1.4624 16.09888 1.46302 0.000358 -0.000358 -0.002359 -In 1.4624 1.4624 16.09825 0.000358 0.000358 0.002359 -P 11.69291 11.69291 8.8073 0.035245 0.035245 -0.023878 -P 11.75946 8.77105 11.77644 0.047673 -0.025052 0.037475 -P 8.77105 11.75946 11.77644 -0.025052 0.047673 0.037475 -P 11.75946 8.79022 5.78484 0.047673 0.025052 -0.037475 -P 11.69291 5.86837 8.75397 0.035245 -0.035245 0.023878 -P 8.79022 11.75946 5.78484 0.025052 0.047673 -0.037475 -P 8.79022 5.80182 11.77644 0.025052 -0.047673 0.037475 -P 5.86837 11.69291 8.75397 -0.035245 0.035245 0.023878 -P 5.80182 8.79022 11.77644 -0.047673 0.025052 0.037475 -P 8.77105 5.80182 5.78484 -0.025052 -0.047673 -0.037475 -P 5.80182 8.77105 5.78484 -0.047673 -0.025052 -0.037475 -P 5.86837 5.86837 8.8073 -0.035245 -0.035245 -0.023878 -P 14.63349 8.78064 8.78064 -0.012975 0.0 -0.0 -P 8.78064 14.63349 8.78064 -0.0 -0.012975 -0.0 -P 8.78064 8.78064 14.64023 -0.0 0.0 0.000792 -P 8.78064 8.78064 2.92105 -0.0 0.0 -0.000792 -P 8.78064 2.92779 8.78064 -0.0 0.012975 0.0 -P 2.92779 8.78064 8.78064 0.012975 0.0 -0.0 -P 14.63615 11.70909 11.71075 -0.004123 0.004339 -0.01073 -P 11.70909 14.63615 11.71075 0.004339 -0.004123 -0.01073 -P 11.71449 11.71449 14.6468 -0.000921 -0.000921 -0.003593 -P 14.62872 11.7057 5.85994 -0.008605 0.00167 0.006065 -P 11.7057 14.62872 5.85994 0.00167 -0.008605 0.006065 -P 14.62872 5.85557 11.70134 -0.008605 -0.00167 -0.006065 -P 11.7189 5.84237 14.65286 -0.004062 0.004062 -0.009258 -P 5.85557 14.62872 11.70134 -0.00167 -0.008605 -0.006065 -P 5.84237 11.7189 14.65286 0.004062 -0.004062 -0.009258 -P 14.63615 5.85219 5.85053 -0.004123 -0.004339 0.01073 -P 11.7189 11.7189 2.90841 -0.004062 -0.004062 0.009258 -P 11.7057 2.93256 11.70134 0.00167 0.008605 -0.006065 -P 5.85219 14.63615 5.85053 -0.004339 -0.004123 0.01073 -P 5.84678 5.84678 14.6468 0.000921 0.000921 -0.003593 -P 2.93256 11.7057 11.70134 0.008605 0.00167 -0.006065 -P 11.71449 5.84678 2.91447 -0.000921 0.000921 0.003593 -P 11.70909 2.92512 5.85053 0.004339 0.004123 0.01073 -P 5.84678 11.71449 2.91447 0.000921 -0.000921 0.003593 -P 2.92512 11.70909 5.85053 0.004123 0.004339 0.01073 -P 5.85219 2.92512 11.71075 -0.004339 0.004123 -0.01073 -P 2.92512 5.85219 11.71075 0.004123 -0.004339 -0.01073 -P 5.84237 5.84237 2.90841 0.004062 0.004062 0.009258 -P 5.85557 2.93256 5.85994 -0.00167 0.008605 0.006065 -P 2.93256 5.85557 5.85994 0.008605 -0.00167 0.006065 -P 14.63721 14.63721 8.78025 0.002229 0.002229 0.000129 -P 14.65899 8.77186 14.65937 -0.00048 0.005057 -0.003019 -P 8.77186 14.65899 14.65937 0.005057 -0.00048 -0.003019 -P 14.65899 8.78942 2.9019 -0.00048 -0.005057 0.003019 -P 14.63721 2.92407 8.78103 0.002229 -0.002229 -0.000129 -P 8.78942 14.65899 2.9019 -0.005057 -0.00048 0.003019 -P 8.78942 2.90229 14.65937 -0.005057 0.00048 -0.003019 -P 2.92407 14.63721 8.78103 -0.002229 0.002229 -0.000129 -P 2.90229 8.78942 14.65937 0.00048 -0.005057 -0.003019 -P 8.77186 2.90229 2.9019 0.005057 0.00048 0.003019 -P 2.90229 8.77186 2.9019 0.00048 0.005057 0.003019 -P 2.92407 2.92407 8.78025 -0.002229 -0.002229 0.000129 -P -0.0 11.70646 8.78064 -0.0 0.002845 -0.0 -P -0.0 8.78064 11.70746 -0.0 0.0 -0.006135 -P 11.70646 -0.0 8.78064 0.002845 0.0 0.0 -P 8.78064 -0.0 11.70746 -0.0 0.0 -0.006135 -P 11.71043 8.78064 0.0 -0.003097 0.0 0.0 -P 8.78064 11.71043 0.0 -0.0 -0.003097 -0.0 -P -0.0 8.78064 5.85381 -0.0 0.0 0.006135 -P -0.0 5.85482 8.78064 -0.0 -0.002845 -0.0 -P 8.78064 -0.0 5.85381 -0.0 0.0 0.006135 -P 5.85482 -0.0 8.78064 -0.002845 0.0 0.0 -P 8.78064 5.85084 0.0 -0.0 0.003097 0.0 -P 5.85084 8.78064 0.0 0.003097 0.0 0.0 -P 14.63726 14.63726 14.63282 0.001643 0.001643 -0.006678 -P 14.63563 14.63563 2.92976 -0.000566 -0.000566 0.001971 -P 14.63563 2.92565 14.63151 -0.000566 0.000566 -0.001971 -P 2.92565 14.63563 14.63151 0.000566 -0.000566 -0.001971 -P 14.63726 2.92401 2.92846 0.001643 -0.001643 0.006678 -P 2.92401 14.63726 2.92846 -0.001643 0.001643 0.006678 -P 2.92401 2.92401 14.63282 -0.001643 -0.001643 -0.006678 -P 2.92565 2.92565 2.92976 0.000566 0.000566 0.001971 -P 0.00207 14.63585 11.70571 -0.001316 0.001942 -0.005732 -P 0.00235 11.71131 14.63001 0.001337 0.004025 -0.008272 -P 14.63585 0.00207 11.70571 0.001942 -0.001316 -0.005732 -P 14.6443 11.7131 17.55843 -0.006867 0.003296 0.000327 -P 11.71131 0.00235 14.63001 0.004025 0.001337 -0.008272 -P 11.7131 14.6443 17.55843 0.003296 -0.006867 0.000327 -P 17.5592 14.63585 5.85556 0.001316 0.001942 0.005732 -P 14.63585 17.5592 5.85556 0.001942 0.001316 0.005732 -P 17.55893 5.84997 14.63001 -0.001337 -0.004025 -0.008272 -P 14.6443 5.84817 0.00285 -0.006867 -0.003296 -0.000327 -P 17.55893 11.71131 2.93127 -0.001337 0.004025 0.008272 -P 5.84997 17.55893 14.63001 -0.004025 -0.001337 -0.008272 -P 5.84817 14.6443 0.00285 -0.003296 -0.006867 -0.000327 -P 11.71131 17.55893 2.93127 0.004025 -0.001337 0.008272 -P 17.5592 2.92542 11.70571 0.001316 -0.001942 -0.005732 -P 11.7131 2.91698 0.00285 0.003296 0.006867 -0.000327 -P 0.00235 5.84997 2.93127 0.001337 -0.004025 0.008272 -P 2.92542 17.5592 11.70571 -0.001942 0.001316 -0.005732 -P 0.00207 2.92542 5.85556 -0.001316 -0.001942 0.005732 -P 2.91698 11.7131 0.00285 0.006867 0.003296 -0.000327 -P 5.84997 0.00235 2.93127 -0.004025 0.001337 0.008272 -P 2.92542 0.00207 5.85556 -0.001942 -0.001316 0.005732 -P 5.84817 2.91698 17.55843 -0.003296 0.006867 0.000327 -P 2.91698 5.84817 17.55843 0.006867 -0.003296 0.000327 -P -0.0 -0.0 8.78064 -0.0 0.0 0.0 -P -0.0 8.78064 0.0 -0.0 0.0 0.0 -P 8.78064 -0.0 0.0 -0.0 0.0 0.0 -P -0.0 -0.0 14.63442 -0.0 0.0 -0.005791 -P -0.0 14.63543 0.0 -0.0 0.002481 0.0 -P 14.63543 -0.0 0.0 0.002481 0.0 -0.0 -P -0.0 -0.0 2.92686 -0.0 0.0 0.005791 -P -0.0 2.92584 0.0 -0.0 -0.002481 -0.0 -P 2.92584 -0.0 0.0 -0.002481 0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97729144 stress="-7.48105 0.0 -0.0 0.0 -7.48105 0.0 -0.0 0.0 -6.54069" pbc="T T T" -In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -In 10.29921 10.29921 10.42264 0.004286 0.004286 -0.009002 -In 10.29921 7.26207 7.13863 0.004286 -0.004286 0.009002 -In 7.26207 10.29921 7.13863 -0.004286 0.004286 0.009002 -In 7.26207 7.26207 10.42264 -0.004286 -0.004286 -0.009002 -In 13.15921 10.24147 7.3265 0.007622 -0.00214 0.001271 -In 13.15921 7.3198 10.23478 0.007622 0.00214 -0.001271 -In 10.24147 13.15921 7.3265 -0.00214 0.007622 0.001271 -In 10.25368 7.30759 13.19652 -0.00368 0.00368 0.008846 -In 7.3198 13.15921 10.23478 0.00214 0.007622 -0.001271 -In 7.30759 10.25368 13.19652 0.00368 -0.00368 0.008846 -In 10.25368 10.25368 4.36475 -0.00368 -0.00368 -0.008846 -In 10.24147 4.40207 10.23478 -0.00214 -0.007622 -0.001271 -In 4.40207 10.24147 10.23478 -0.007622 -0.00214 -0.001271 -In 7.30759 7.30759 4.36475 0.00368 0.00368 -0.008846 -In 7.3198 4.40207 7.3265 0.00214 -0.007622 0.001271 -In 4.40207 7.3198 7.3265 -0.007622 0.00214 0.001271 -In 13.17294 13.17294 10.24257 0.012736 0.012736 0.00357 -In 13.20981 10.25223 13.21517 0.009548 0.001419 0.008357 -In 10.25223 13.20981 13.21517 0.001419 0.009548 0.008357 -In 13.20981 7.30905 4.3461 0.009548 -0.001419 -0.008357 -In 13.17294 4.38834 7.3187 0.012736 -0.012736 -0.00357 -In 7.30905 13.20981 4.3461 -0.001419 0.009548 -0.008357 -In 4.38834 13.17294 7.3187 -0.012736 0.012736 -0.00357 -In 7.30905 4.35147 13.21517 -0.001419 -0.009548 0.008357 -In 4.35147 7.30905 13.21517 -0.009548 -0.001419 0.008357 -In 10.25223 4.35147 4.3461 0.001419 -0.009548 -0.008357 -In 4.35147 10.25223 4.3461 -0.009548 0.001419 -0.008357 -In 4.38834 4.38834 10.24257 -0.012736 -0.012736 0.00357 -In 16.09669 10.24386 10.24495 -0.001143 0.000989 -0.000262 -In 10.24386 16.09669 10.24495 0.000989 -0.001143 -0.000262 -In 10.24573 10.24573 16.1003 0.000752 0.000752 0.001474 -In 16.09669 7.31742 7.31633 -0.001143 -0.000989 0.000262 -In 13.17174 13.17174 4.39243 -1.7e-5 -1.7e-5 -0.000288 -In 13.17174 4.38953 13.16884 -1.7e-5 1.7e-5 0.000288 -In 7.31742 16.09669 7.31633 -0.000989 -0.001143 0.000262 -In 7.31554 7.31554 16.1003 -0.000752 -0.000752 0.001474 -In 4.38953 13.17174 13.16884 1.7e-5 -1.7e-5 0.000288 -In 10.24573 7.31554 1.46098 0.000752 -0.000752 -0.001474 -In 7.31554 10.24573 1.46098 -0.000752 0.000752 -0.001474 -In 10.24386 1.46459 7.31633 0.000989 0.001143 0.000262 -In 7.31742 1.46459 10.24495 -0.000989 0.001143 -0.000262 -In 1.46459 10.24386 7.31633 0.001143 0.000989 0.000262 -In 1.46459 7.31742 10.24495 0.001143 -0.000989 -0.000262 -In 4.38953 4.38953 4.39243 1.7e-5 1.7e-5 -0.000288 -In 16.0967 13.16983 7.31769 -0.001418 0.000389 -0.000101 -In 13.16983 16.0967 7.31769 0.000389 -0.001418 -0.000101 -In 16.09652 7.31472 13.16665 -0.001355 -0.000355 -0.001529 -In 13.17871 7.31352 16.10805 0.000418 -0.001581 -0.001149 -In 7.31472 16.09652 13.16665 -0.000355 -0.001355 -0.001529 -In 7.31352 13.17871 16.10805 -0.001581 0.000418 -0.001149 -In 16.09652 10.24655 4.39462 -0.001355 0.000355 0.001529 -In 16.0967 4.39144 10.24358 -0.001418 -0.000389 0.000101 -In 10.24655 16.09652 4.39462 0.000355 -0.001355 0.001529 -In 10.24776 4.38256 16.10805 0.001581 -0.000418 -0.001149 -In 4.39144 16.0967 10.24358 -0.000389 -0.001418 0.000101 -In 4.38256 10.24776 16.10805 -0.000418 0.001581 -0.001149 -In 13.17871 10.24776 1.45322 0.000418 0.001581 0.001149 -In 10.24776 13.17871 1.45322 0.001581 0.000418 0.001149 -In 13.16983 1.46457 10.24358 0.000389 0.001418 0.000101 -In 10.24655 1.46476 13.16665 0.000355 0.001355 -0.001529 -In 1.46457 13.16983 10.24358 0.001418 0.000389 0.000101 -In 1.46476 10.24655 13.16665 0.001355 0.000355 -0.001529 -In 7.31352 4.38256 1.45322 -0.001581 -0.000418 0.001149 -In 7.31472 1.46476 4.39462 -0.000355 0.001355 0.001529 -In 4.38256 7.31352 1.45322 -0.000418 -0.001581 0.001149 -In 4.39144 1.46457 7.31769 -0.000389 0.001418 -0.000101 -In 1.46476 7.31472 4.39462 0.001355 -0.000355 0.001529 -In 1.46457 4.39144 7.31769 0.001418 -0.000389 -0.000101 -In 16.10041 13.17568 13.1691 -0.000425 1.1e-5 -0.002426 -In 13.17568 16.10041 13.1691 1.1e-5 -0.000425 -0.002426 -In 13.17898 13.17898 16.10364 0.000196 0.000196 -0.001555 -In 16.10041 4.38559 4.39217 -0.000425 -1.1e-5 0.002426 -In 4.38559 16.10041 4.39217 -1.1e-5 -0.000425 0.002426 -In 4.38229 4.38229 16.10364 -0.000196 -0.000196 -0.001555 -In 13.17898 4.38229 1.45763 0.000196 -0.000196 0.001555 -In 13.17568 1.46087 4.39217 1.1e-5 0.000425 0.002426 -In 4.38229 13.17898 1.45763 -0.000196 0.000196 0.001555 -In 1.46087 13.17568 4.39217 0.000425 1.1e-5 0.002426 -In 4.38559 1.46087 13.1691 -1.1e-5 0.000425 -0.002426 -In 1.46087 4.38559 13.1691 0.000425 -1.1e-5 -0.002426 -In 16.09937 16.09937 10.24437 0.001 0.001 -0.000462 -In 16.11201 10.24984 16.10356 0.000925 -0.000896 -0.000112 -In 10.24984 16.11201 16.10356 -0.000896 0.000925 -0.000112 -In 16.11201 7.31144 1.45771 0.000925 0.000896 0.000112 -In 16.09937 1.46191 7.31691 0.001 -0.001 0.000462 -In 7.31144 16.11201 1.45771 0.000896 0.000925 0.000112 -In 1.46191 16.09937 7.31691 -0.001 0.001 0.000462 -In 7.31144 1.44926 16.10356 0.000896 -0.000925 -0.000112 -In 1.44926 7.31144 16.10356 -0.000925 0.000896 -0.000112 -In 10.24984 1.44926 1.45771 -0.000896 -0.000925 0.000112 -In 1.44926 10.24984 1.45771 -0.000925 -0.000896 0.000112 -In 1.46191 1.46191 10.24437 -0.001 -0.001 -0.000462 -In 16.09866 16.09866 4.39083 0.000239 0.000239 0.002406 -In 16.09951 4.38657 16.09432 5.0e-5 -0.000874 -0.000548 -In 16.09951 13.1747 1.46695 5.0e-5 0.000874 0.000548 -In 4.38657 16.09951 16.09432 -0.000874 5.0e-5 -0.000548 -In 13.1747 16.09951 1.46695 0.000874 5.0e-5 0.000548 -In 16.09866 1.46261 13.17044 0.000239 -0.000239 -0.002406 -In 13.1747 1.46177 16.09432 0.000874 -5.0e-5 -0.000548 -In 1.46261 16.09866 13.17044 -0.000239 0.000239 -0.002406 -In 1.46177 13.1747 16.09432 -5.0e-5 0.000874 -0.000548 -In 4.38657 1.46177 1.46695 -0.000874 -5.0e-5 0.000548 -In 1.46177 4.38657 1.46695 -5.0e-5 -0.000874 0.000548 -In 1.46261 1.46261 4.39083 -0.000239 -0.000239 0.002406 -In 16.09887 16.09887 16.09837 0.000195 0.000195 -0.000931 -In 16.09887 1.46241 1.4629 0.000195 -0.000195 0.000931 -In 1.46241 16.09887 1.4629 -0.000195 0.000195 0.000931 -In 1.46241 1.46241 16.09837 -0.000195 -0.000195 -0.000931 -P 11.6951 11.6951 8.80598 0.025146 0.025146 -0.015911 -P 11.76227 8.76952 11.77873 0.018355 -0.010558 0.01609 -P 8.76952 11.76227 11.77873 -0.010558 0.018355 0.01609 -P 11.76227 8.79176 5.78255 0.018355 0.010558 -0.01609 -P 11.6951 5.86617 8.7553 0.025146 -0.025146 0.015911 -P 8.79176 11.76227 5.78255 0.010558 0.018355 -0.01609 -P 8.79176 5.79901 11.77873 0.010558 -0.018355 0.01609 -P 5.86617 11.6951 8.7553 -0.025146 0.025146 0.015911 -P 5.79901 8.79176 11.77873 -0.018355 0.010558 0.01609 -P 8.76952 5.79901 5.78255 -0.010558 -0.018355 -0.01609 -P 5.79901 8.76952 5.78255 -0.018355 -0.010558 -0.01609 -P 5.86617 5.86617 8.80598 -0.025146 -0.025146 -0.015911 -P 14.63272 8.78064 8.78064 -0.001375 -0.0 -0.0 -P 8.78064 14.63272 8.78064 -0.0 -0.001375 -0.0 -P 8.78064 8.78064 14.64028 -0.0 -0.0 0.006119 -P 8.78064 8.78064 2.921 -0.0 -0.0 -0.006119 -P 8.78064 2.92855 8.78064 -0.0 0.001375 -0.0 -P 2.92855 8.78064 8.78064 0.001375 -0.0 -0.0 -P 14.63589 11.70933 11.71014 -0.002488 0.000383 -0.000807 -P 11.70933 14.63589 11.71014 0.000383 -0.002488 -0.000807 -P 11.71442 11.71442 14.64661 -0.000473 -0.000473 -0.001893 -P 14.6282 11.70579 5.86029 -0.000426 6.9e-5 0.001901 -P 11.70579 14.6282 5.86029 6.9e-5 -0.000426 0.001901 -P 14.6282 5.85549 11.70099 -0.000426 -6.9e-5 -0.001901 -P 11.71867 5.8426 14.65233 -0.001545 0.001545 0.000127 -P 5.85549 14.6282 11.70099 -6.9e-5 -0.000426 -0.001901 -P 5.8426 11.71867 14.65233 0.001545 -0.001545 0.000127 -P 14.63589 5.85194 5.85113 -0.002488 -0.000383 0.000807 -P 11.71867 11.71867 2.90895 -0.001545 -0.001545 -0.000127 -P 11.70579 2.93307 11.70099 6.9e-5 0.000426 -0.001901 -P 5.85194 14.63589 5.85113 -0.000383 -0.002488 0.000807 -P 5.84685 5.84685 14.64661 0.000473 0.000473 -0.001893 -P 2.93307 11.70579 11.70099 0.000426 6.9e-5 -0.001901 -P 11.71442 5.84685 2.91467 -0.000473 0.000473 0.001893 -P 11.70933 2.92539 5.85113 0.000383 0.002488 0.000807 -P 5.84685 11.71442 2.91467 0.000473 -0.000473 0.001893 -P 2.92539 11.70933 5.85113 0.002488 0.000383 0.000807 -P 5.85194 2.92539 11.71014 -0.000383 0.002488 -0.000807 -P 2.92539 5.85194 11.71014 0.002488 -0.000383 -0.000807 -P 5.8426 5.8426 2.90895 0.001545 0.001545 -0.000127 -P 5.85549 2.93307 5.86029 -6.9e-5 0.000426 0.001901 -P 2.93307 5.85549 5.86029 0.000426 -6.9e-5 0.001901 -P 14.63732 14.63732 8.78032 0.004616 0.004616 -0.000104 -P 14.65895 8.77214 14.6592 0.004717 0.000497 0.003965 -P 8.77214 14.65895 14.6592 0.000497 0.004717 0.003965 -P 14.65895 8.78914 2.90207 0.004717 -0.000497 -0.003965 -P 14.63732 2.92395 8.78096 0.004616 -0.004616 0.000104 -P 8.78914 14.65895 2.90207 -0.000497 0.004717 -0.003965 -P 8.78914 2.90232 14.6592 -0.000497 -0.004717 0.003965 -P 2.92395 14.63732 8.78096 -0.004616 0.004616 0.000104 -P 2.90232 8.78914 14.6592 -0.004717 -0.000497 0.003965 -P 8.77214 2.90232 2.90207 0.000497 -0.004717 -0.003965 -P 2.90232 8.77214 2.90207 -0.004717 0.000497 -0.003965 -P 2.92395 2.92395 8.78032 -0.004616 -0.004616 -0.000104 -P -0.0 11.70661 8.78064 -0.0 9.0e-6 -0.0 -P -0.0 8.78064 11.7071 -0.0 -0.0 -0.00138 -P 11.70661 -0.0 8.78064 9.0e-6 -0.0 -0.0 -P 8.78064 -0.0 11.7071 -0.0 -0.0 -0.00138 -P 11.71027 8.78064 0.0 0.000127 -0.0 -0.0 -P 8.78064 11.71027 0.0 -0.0 0.000127 -0.0 -P -0.0 8.78064 5.85418 -0.0 -0.0 0.00138 -P -0.0 5.85466 8.78064 -0.0 -9.0e-6 -0.0 -P 8.78064 -0.0 5.85418 -0.0 -0.0 0.00138 -P 5.85466 -0.0 8.78064 -9.0e-6 -0.0 -0.0 -P 8.78064 5.851 0.0 -0.0 -0.000127 -0.0 -P 5.851 8.78064 0.0 -0.000127 -0.0 -0.0 -P 14.63736 14.63736 14.63244 0.000631 0.000631 -0.000674 -P 14.6356 14.6356 2.92989 0.000983 0.000983 -0.000294 -P 14.6356 2.92568 14.63138 0.000983 -0.000983 0.000294 -P 2.92568 14.6356 14.63138 -0.000983 0.000983 0.000294 -P 14.63736 2.92392 2.92883 0.000631 -0.000631 0.000674 -P 2.92392 14.63736 2.92883 -0.000631 0.000631 0.000674 -P 2.92392 2.92392 14.63244 -0.000631 -0.000631 -0.000674 -P 2.92568 2.92568 2.92989 -0.000983 -0.000983 -0.000294 -P 0.00199 14.63595 11.70538 -0.000842 0.000744 -0.001501 -P 0.00243 11.71154 14.62953 -0.000111 0.000534 -0.00085 -P 14.63595 0.00199 11.70538 0.000744 -0.000842 -0.001501 -P 14.64392 11.71331 17.55844 0.000357 0.000701 -0.000673 -P 11.71154 0.00243 14.62953 0.000534 -0.000111 -0.00085 -P 11.71331 14.64392 17.55844 0.000701 0.000357 -0.000673 -P 17.55928 14.63595 5.85589 0.000842 0.000744 0.001501 -P 14.63595 17.55928 5.85589 0.000744 0.000842 0.001501 -P 17.55885 5.84973 14.62953 0.000111 -0.000534 -0.00085 -P 14.64392 5.84797 0.00284 0.000357 -0.000701 0.000673 -P 17.55885 11.71154 2.93175 0.000111 0.000534 0.00085 -P 5.84973 17.55885 14.62953 -0.000534 0.000111 -0.00085 -P 5.84797 14.64392 0.00284 -0.000701 0.000357 0.000673 -P 11.71154 17.55885 2.93175 0.000534 0.000111 0.00085 -P 17.55928 2.92532 11.70538 0.000842 -0.000744 -0.001501 -P 11.71331 2.91736 0.00284 0.000701 -0.000357 0.000673 -P 0.00243 5.84973 2.93175 -0.000111 -0.000534 0.00085 -P 2.92532 17.55928 11.70538 -0.000744 0.000842 -0.001501 -P 0.00199 2.92532 5.85589 -0.000842 -0.000744 0.001501 -P 2.91736 11.71331 0.00284 -0.000357 0.000701 0.000673 -P 5.84973 0.00243 2.93175 -0.000534 -0.000111 0.00085 -P 2.92532 0.00199 5.85589 -0.000744 -0.000842 0.001501 -P 5.84797 2.91736 17.55844 -0.000701 -0.000357 -0.000673 -P 2.91736 5.84797 17.55844 -0.000357 -0.000701 -0.000673 -P -0.0 -0.0 8.78064 -0.0 -0.0 -0.0 -P -0.0 8.78064 0.0 -0.0 -0.0 -0.0 -P 8.78064 -0.0 0.0 -0.0 -0.0 -0.0 -P -0.0 -0.0 14.6341 -0.0 -0.0 -0.000424 -P -0.0 14.63559 0.0 -0.0 0.000924 -0.0 -P 14.63559 -0.0 0.0 0.000924 -0.0 -0.0 -P -0.0 -0.0 2.92717 -0.0 -0.0 0.000424 -P -0.0 2.92568 0.0 -0.0 -0.000924 -0.0 -P 2.92568 -0.0 0.0 -0.000924 -0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.977676 stress="-7.48085 0.0 0.0 0.0 -7.48085 0.0 0.0 0.0 -6.54556" pbc="T T T" -In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -In 10.30101 10.30101 10.42278 -0.001453 -0.001453 -0.001262 -In 10.30101 7.26027 7.13849 -0.001453 0.001453 0.001262 -In 7.26027 10.30101 7.13849 0.001453 -0.001453 0.001262 -In 7.26027 7.26027 10.42278 0.001453 0.001453 -0.001262 -In 13.15944 10.24117 7.32677 0.008681 0.002037 -0.001806 -In 13.15944 7.32011 10.23451 0.008681 -0.002037 0.001806 -In 10.24117 13.15944 7.32677 0.002037 0.008681 -0.001806 -In 10.25331 7.30796 13.19712 -0.000885 0.000885 0.004977 -In 7.32011 13.15944 10.23451 -0.002037 0.008681 0.001806 -In 7.30796 10.25331 13.19712 0.000885 -0.000885 0.004977 -In 10.25331 10.25331 4.36416 -0.000885 -0.000885 -0.004977 -In 10.24117 4.40183 10.23451 0.002037 -0.008681 0.001806 -In 4.40183 10.24117 10.23451 -0.008681 0.002037 0.001806 -In 7.30796 7.30796 4.36416 0.000885 0.000885 -0.004977 -In 7.32011 4.40183 7.32677 -0.002037 -0.008681 -0.001806 -In 4.40183 7.32011 7.32677 -0.008681 -0.002037 -0.001806 -In 13.17343 13.17343 10.24272 0.014036 0.014036 0.002761 -In 13.21008 10.25168 13.2156 0.01223 0.012294 0.007309 -In 10.25168 13.21008 13.2156 0.012294 0.01223 0.007309 -In 13.21008 7.3096 4.34567 0.01223 -0.012294 -0.007309 -In 13.17343 4.38784 7.31856 0.014036 -0.014036 -0.002761 -In 7.3096 13.21008 4.34567 -0.012294 0.01223 -0.007309 -In 4.38784 13.17343 7.31856 -0.014036 0.014036 -0.002761 -In 7.3096 4.35119 13.2156 -0.012294 -0.01223 0.007309 -In 4.35119 7.3096 13.2156 -0.01223 -0.012294 0.007309 -In 10.25168 4.35119 4.34567 0.012294 -0.01223 -0.007309 -In 4.35119 10.25168 4.34567 -0.01223 0.012294 -0.007309 -In 4.38784 4.38784 10.24272 -0.014036 -0.014036 0.002761 -In 16.0967 10.24386 10.24512 -0.002362 0.001845 -0.003315 -In 10.24386 16.0967 10.24512 0.001845 -0.002362 -0.003315 -In 10.24569 10.24569 16.10048 0.002256 0.002256 -2.6e-5 -In 16.0967 7.31742 7.31616 -0.002362 -0.001845 0.003315 -In 13.17186 13.17186 4.39227 -0.002071 -0.002071 0.002358 -In 13.17186 4.38941 13.169 -0.002071 0.002071 -0.002358 -In 7.31742 16.0967 7.31616 -0.001845 -0.002362 0.003315 -In 7.31559 7.31559 16.10048 -0.002256 -0.002256 -2.6e-5 -In 4.38941 13.17186 13.169 0.002071 -0.002071 -0.002358 -In 10.24569 7.31559 1.4608 0.002256 -0.002256 2.6e-5 -In 7.31559 10.24569 1.4608 -0.002256 0.002256 2.6e-5 -In 10.24386 1.46457 7.31616 0.001845 0.002362 0.003315 -In 7.31742 1.46457 10.24512 -0.001845 0.002362 -0.003315 -In 1.46457 10.24386 7.31616 0.002362 0.001845 0.003315 -In 1.46457 7.31742 10.24512 0.002362 -0.001845 -0.003315 -In 4.38941 4.38941 4.39227 0.002071 0.002071 0.002358 -In 16.09667 13.16996 7.3178 -0.002097 -0.001052 -0.001652 -In 13.16996 16.09667 7.3178 -0.001052 -0.002097 -0.001652 -In 16.09663 7.31488 13.16691 -0.004209 -0.003182 -0.006961 -In 13.17897 7.31353 16.10817 -0.00331 -0.002751 -0.003691 -In 7.31488 16.09663 13.16691 -0.003182 -0.004209 -0.006961 -In 7.31353 13.17897 16.10817 -0.002751 -0.00331 -0.003691 -In 16.09663 10.24639 4.39437 -0.004209 0.003182 0.006961 -In 16.09667 4.39131 10.24348 -0.002097 0.001052 0.001652 -In 10.24639 16.09663 4.39437 0.003182 -0.004209 0.006961 -In 10.24774 4.3823 16.10817 0.002751 0.00331 -0.003691 -In 4.39131 16.09667 10.24348 0.001052 -0.002097 0.001652 -In 4.3823 10.24774 16.10817 0.00331 0.002751 -0.003691 -In 13.17897 10.24774 1.45311 -0.00331 0.002751 0.003691 -In 10.24774 13.17897 1.45311 0.002751 -0.00331 0.003691 -In 13.16996 1.46461 10.24348 -0.001052 0.002097 0.001652 -In 10.24639 1.46464 13.16691 0.003182 0.004209 -0.006961 -In 1.46461 13.16996 10.24348 0.002097 -0.001052 0.001652 -In 1.46464 10.24639 13.16691 0.004209 0.003182 -0.006961 -In 7.31353 4.3823 1.45311 -0.002751 0.00331 0.003691 -In 7.31488 1.46464 4.39437 -0.003182 0.004209 0.006961 -In 4.3823 7.31353 1.45311 0.00331 -0.002751 0.003691 -In 4.39131 1.46461 7.3178 0.001052 0.002097 -0.001652 -In 1.46464 7.31488 4.39437 0.004209 -0.003182 0.006961 -In 1.46461 4.39131 7.3178 0.002097 0.001052 -0.001652 -In 16.1004 13.17567 13.16931 -0.000949 0.000196 -0.007883 -In 13.17567 16.1004 13.16931 0.000196 -0.000949 -0.007883 -In 13.17903 13.17903 16.1038 -0.000336 -0.000336 -0.005955 -In 16.1004 4.3856 4.39197 -0.000949 -0.000196 0.007883 -In 4.3856 16.1004 4.39197 -0.000196 -0.000949 0.007883 -In 4.38224 4.38224 16.1038 0.000336 0.000336 -0.005955 -In 13.17903 4.38224 1.45747 -0.000336 0.000336 0.005955 -In 13.17567 1.46087 4.39197 0.000196 0.000949 0.007883 -In 4.38224 13.17903 1.45747 0.000336 -0.000336 0.005955 -In 1.46087 13.17567 4.39197 0.000949 0.000196 0.007883 -In 4.3856 1.46087 13.16931 -0.000196 0.000949 -0.007883 -In 1.46087 4.3856 13.16931 0.000949 -0.000196 -0.007883 -In 16.09939 16.09939 10.24437 0.001381 0.001381 -0.001681 -In 16.11208 10.24953 16.1036 0.000394 0.003962 -0.000998 -In 10.24953 16.11208 16.1036 0.003962 0.000394 -0.000998 -In 16.11208 7.31175 1.45768 0.000394 -0.003962 0.000998 -In 16.09939 1.46189 7.31691 0.001381 -0.001381 0.001681 -In 7.31175 16.11208 1.45768 -0.003962 0.000394 0.000998 -In 1.46189 16.09939 7.31691 -0.001381 0.001381 0.001681 -In 7.31175 1.4492 16.1036 -0.003962 -0.000394 -0.000998 -In 1.4492 7.31175 16.1036 -0.000394 -0.003962 -0.000998 -In 10.24953 1.4492 1.45768 0.003962 -0.000394 0.000998 -In 1.4492 10.24953 1.45768 -0.000394 0.003962 0.000998 -In 1.46189 1.46189 10.24437 -0.001381 -0.001381 -0.001681 -In 16.09872 16.09872 4.39077 -0.000473 -0.000473 0.005375 -In 16.09956 4.38649 16.09433 -0.000663 -0.000153 -0.001063 -In 16.09956 13.17479 1.46695 -0.000663 0.000153 0.001063 -In 4.38649 16.09956 16.09433 -0.000153 -0.000663 -0.001063 -In 13.17479 16.09956 1.46695 0.000153 -0.000663 0.001063 -In 16.09872 1.46255 13.17051 -0.000473 0.000473 -0.005375 -In 13.17479 1.46172 16.09433 0.000153 0.000663 -0.001063 -In 1.46255 16.09872 13.17051 0.000473 -0.000473 -0.005375 -In 1.46172 13.17479 16.09433 0.000663 0.000153 -0.001063 -In 4.38649 1.46172 1.46695 -0.000153 0.000663 0.001063 -In 1.46172 4.38649 1.46695 0.000663 -0.000153 0.001063 -In 1.46255 1.46255 4.39077 0.000473 0.000473 0.005375 -In 16.09886 16.09886 16.09846 0.000564 0.000564 -0.003384 -In 16.09886 1.46242 1.46282 0.000564 -0.000564 0.003384 -In 1.46242 16.09886 1.46282 -0.000564 0.000564 0.003384 -In 1.46242 1.46242 16.09846 -0.000564 -0.000564 -0.003384 -P 11.69669 11.69669 8.80502 0.017872 0.017872 -0.010279 -P 11.7643 8.7684 11.78038 -0.002708 -0.000324 0.000719 -P 8.7684 11.7643 11.78038 -0.000324 -0.002708 0.000719 -P 11.7643 8.79287 5.78089 -0.002708 0.000324 -0.000719 -P 11.69669 5.86459 8.75626 0.017872 -0.017872 0.010279 -P 8.79287 11.7643 5.78089 0.000324 -0.002708 -0.000719 -P 8.79287 5.79697 11.78038 0.000324 0.002708 0.000719 -P 5.86459 11.69669 8.75626 -0.017872 0.017872 0.010279 -P 5.79697 8.79287 11.78038 0.002708 0.000324 0.000719 -P 8.7684 5.79697 5.78089 -0.000324 0.002708 -0.000719 -P 5.79697 8.7684 5.78089 0.002708 -0.000324 -0.000719 -P 5.86459 5.86459 8.80502 -0.017872 -0.017872 -0.010279 -P 14.63217 8.78064 8.78064 0.007013 -0.0 -0.0 -P 8.78064 14.63217 8.78064 -0.0 0.007013 -0.0 -P 8.78064 8.78064 14.64032 -0.0 -0.0 0.009985 -P 8.78064 8.78064 2.92096 -0.0 -0.0 -0.009985 -P 8.78064 2.9291 8.78064 -0.0 -0.007013 0.0 -P 2.9291 8.78064 8.78064 -0.007013 -0.0 0.0 -P 14.63569 11.70951 11.7097 -0.001293 -0.002468 0.00635 -P 11.70951 14.63569 11.7097 -0.002468 -0.001293 0.00635 -P 11.71437 11.71437 14.64647 -0.000138 -0.000138 -0.000682 -P 14.62783 11.70585 5.86054 0.005484 -0.001069 -0.001099 -P 11.70585 14.62783 5.86054 -0.001069 0.005484 -0.001099 -P 14.62783 5.85543 11.70073 0.005484 0.001069 0.001099 -P 11.7185 5.84277 14.65194 0.000273 -0.000273 0.006879 -P 5.85543 14.62783 11.70073 0.001069 0.005484 0.001099 -P 5.84277 11.7185 14.65194 -0.000273 0.000273 0.006879 -P 14.63569 5.85177 5.85157 -0.001293 0.002468 -0.00635 -P 11.7185 11.7185 2.90934 0.000273 0.000273 -0.006879 -P 11.70585 2.93345 11.70073 -0.001069 -0.005484 0.001099 -P 5.85177 14.63569 5.85157 0.002468 -0.001293 -0.00635 -P 5.8469 5.8469 14.64647 0.000138 0.000138 -0.000682 -P 2.93345 11.70585 11.70073 -0.005484 -0.001069 0.001099 -P 11.71437 5.8469 2.91481 -0.000138 0.000138 0.000682 -P 11.70951 2.92558 5.85157 -0.002468 0.001293 -0.00635 -P 5.8469 11.71437 2.91481 0.000138 -0.000138 0.000682 -P 2.92558 11.70951 5.85157 0.001293 -0.002468 -0.00635 -P 5.85177 2.92558 11.7097 0.002468 0.001293 0.00635 -P 2.92558 5.85177 11.7097 0.001293 0.002468 0.00635 -P 5.84277 5.84277 2.90934 -0.000273 -0.000273 -0.006879 -P 5.85543 2.93345 5.86054 0.001069 -0.005484 -0.001099 -P 2.93345 5.85543 5.86054 -0.005484 0.001069 -0.001099 -P 14.63741 14.63741 8.78037 0.006358 0.006358 -0.000286 -P 14.65893 8.77234 14.65908 0.008498 -0.002826 0.00903 -P 8.77234 14.65893 14.65908 -0.002826 0.008498 0.00903 -P 14.65893 8.78893 2.9022 0.008498 0.002826 -0.00903 -P 14.63741 2.92387 8.78091 0.006358 -0.006358 0.000286 -P 8.78893 14.65893 2.9022 0.002826 0.008498 -0.00903 -P 8.78893 2.90235 14.65908 0.002826 -0.008498 0.00903 -P 2.92387 14.63741 8.78091 -0.006358 0.006358 0.000286 -P 2.90235 8.78893 14.65908 -0.008498 0.002826 0.00903 -P 8.77234 2.90235 2.9022 -0.002826 -0.008498 -0.00903 -P 2.90235 8.77234 2.9022 -0.008498 -0.002826 -0.00903 -P 2.92387 2.92387 8.78037 -0.006358 -0.006358 -0.000286 -P -0.0 11.70672 8.78064 -0.0 -0.002038 -0.0 -P -0.0 8.78064 11.70683 -0.0 -0.0 0.002035 -P 11.70672 -0.0 8.78064 -0.002038 -0.0 0.0 -P 8.78064 -0.0 11.70683 -0.0 -0.0 0.002035 -P 11.71015 8.78064 0.0 0.002449 -0.0 -0.0 -P 8.78064 11.71015 0.0 -0.0 0.002449 0.0 -P -0.0 8.78064 5.85445 -0.0 -0.0 -0.002035 -P -0.0 5.85456 8.78064 -0.0 0.002038 0.0 -P 8.78064 -0.0 5.85445 -0.0 -0.0 -0.002035 -P 5.85456 -0.0 8.78064 0.002038 -0.0 -0.0 -P 8.78064 5.85112 0.0 -0.0 -0.002449 0.0 -P 5.85112 8.78064 0.0 -0.002449 -0.0 -0.0 -P 14.63742 14.63742 14.63217 -9.5e-5 -9.5e-5 0.003651 -P 14.63558 14.63558 2.92999 0.002102 0.002102 -0.00193 -P 14.63558 2.9257 14.63129 0.002102 -0.002102 0.00193 -P 2.9257 14.63558 14.63129 -0.002102 0.002102 0.00193 -P 14.63742 2.92385 2.9291 -9.5e-5 9.5e-5 -0.003651 -P 2.92385 14.63742 2.9291 9.5e-5 -9.5e-5 -0.003651 -P 2.92385 2.92385 14.63217 9.5e-5 9.5e-5 0.003651 -P 2.9257 2.9257 2.92999 -0.002102 -0.002102 -0.00193 -P 0.00194 14.63602 11.70514 -0.000497 -0.000118 0.001546 -P 0.00249 11.71171 14.62918 -0.001146 -0.001982 0.004497 -P 14.63602 0.00194 11.70514 -0.000118 -0.000497 0.001546 -P 14.64364 11.71345 17.55845 0.005572 -0.001167 -0.001389 -P 11.71171 0.00249 14.62918 -0.001982 -0.001146 0.004497 -P 11.71345 14.64364 17.55845 -0.001167 0.005572 -0.001389 -P 17.55934 14.63602 5.85613 0.000497 -0.000118 -0.001546 -P 14.63602 17.55934 5.85613 -0.000118 0.000497 -0.001546 -P 17.55879 5.84956 14.62918 0.001146 0.001982 0.004497 -P 14.64364 5.84782 0.00283 0.005572 0.001167 0.001389 -P 17.55879 11.71171 2.93209 0.001146 -0.001982 -0.004497 -P 5.84956 17.55879 14.62918 0.001982 0.001146 0.004497 -P 5.84782 14.64364 0.00283 0.001167 0.005572 0.001389 -P 11.71171 17.55879 2.93209 -0.001982 0.001146 -0.004497 -P 17.55934 2.92525 11.70514 0.000497 0.000118 0.001546 -P 11.71345 2.91763 0.00283 -0.001167 -0.005572 0.001389 -P 0.00249 5.84956 2.93209 -0.001146 0.001982 -0.004497 -P 2.92525 17.55934 11.70514 0.000118 0.000497 0.001546 -P 0.00194 2.92525 5.85613 -0.000497 0.000118 -0.001546 -P 2.91763 11.71345 0.00283 -0.005572 -0.001167 0.001389 -P 5.84956 0.00249 2.93209 0.001982 -0.001146 -0.004497 -P 2.92525 0.00194 5.85613 0.000118 -0.000497 -0.001546 -P 5.84782 2.91763 17.55845 0.001167 -0.005572 -0.001389 -P 2.91763 5.84782 17.55845 -0.005572 0.001167 -0.001389 -P -0.0 -0.0 8.78064 -0.0 -0.0 -0.0 -P -0.0 8.78064 0.0 -0.0 -0.0 -0.0 -P 8.78064 -0.0 0.0 -0.0 -0.0 -0.0 -P -0.0 -0.0 14.63387 -0.0 -0.0 0.00344 -P -0.0 14.63571 0.0 -0.0 -0.000212 0.0 -P 14.63571 -0.0 0.0 -0.000212 -0.0 -0.0 -P -0.0 -0.0 2.9274 -0.0 -0.0 -0.00344 -P -0.0 2.92557 0.0 -0.0 0.000212 -0.0 -P 2.92557 -0.0 0.0 0.000212 -0.0 0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97813929 stress="-7.47905 0.0 0.0 0.0 -7.47905 0.0 0.0 0.0 -6.55132" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 -In 10.30143 10.30143 10.42274 0.003479 0.003479 -0.004934 -In 10.30143 7.25984 7.13854 0.003479 -0.003479 0.004934 -In 7.25984 10.30143 7.13854 -0.003479 0.003479 0.004934 -In 7.25984 7.25984 10.42274 -0.003479 -0.003479 -0.004934 -In 13.16012 10.24122 7.32672 0.005418 0.000912 -0.003503 -In 13.16012 7.32006 10.23455 0.005418 -0.000912 0.003503 -In 10.24122 13.16012 7.32672 0.000912 0.005418 -0.003503 -In 10.25314 7.30813 13.19764 -0.000467 0.000467 0.00415 -In 7.32006 13.16012 10.23455 -0.000912 0.005418 0.003503 -In 7.30813 10.25314 13.19764 0.000467 -0.000467 0.00415 -In 10.25314 10.25314 4.36364 -0.000467 -0.000467 -0.00415 -In 10.24122 4.40116 10.23455 0.000912 -0.005418 0.003503 -In 4.40116 10.24122 10.23455 -0.005418 0.000912 0.003503 -In 7.30813 7.30813 4.36364 0.000467 0.000467 -0.00415 -In 7.32006 4.40116 7.32672 -0.000912 -0.005418 -0.003503 -In 4.40116 7.32006 7.32672 -0.005418 -0.000912 -0.003503 -In 13.17456 13.17456 10.24296 0.010836 0.010836 0.003489 -In 13.21102 10.25237 13.21624 0.006948 0.002958 0.00683 -In 10.25237 13.21102 13.21624 0.002958 0.006948 0.00683 -In 13.21102 7.3089 4.34503 0.006948 -0.002958 -0.00683 -In 13.17456 4.38672 7.31832 0.010836 -0.010836 -0.003489 -In 7.3089 13.21102 4.34503 -0.002958 0.006948 -0.00683 -In 4.38672 13.17456 7.31832 -0.010836 0.010836 -0.003489 -In 7.3089 4.35026 13.21624 -0.002958 -0.006948 0.00683 -In 4.35026 7.3089 13.21624 -0.006948 -0.002958 0.00683 -In 10.25237 4.35026 4.34503 0.002958 -0.006948 -0.00683 -In 4.35026 10.25237 4.34503 -0.006948 0.002958 -0.00683 -In 4.38672 4.38672 10.24296 -0.010836 -0.010836 0.003489 -In 16.09654 10.24398 10.24494 -0.000439 0.001056 -0.000509 -In 10.24398 16.09654 10.24494 0.001056 -0.000439 -0.000509 -In 10.24583 10.24583 16.10053 0.002257 0.002257 0.002269 -In 16.09654 7.31729 7.31634 -0.000439 -0.001056 0.000509 -In 13.17175 13.17175 4.39239 -0.001263 -0.001263 0.000586 -In 13.17175 4.38952 13.16889 -0.001263 0.001263 -0.000586 -In 7.31729 16.09654 7.31634 -0.001056 -0.000439 0.000509 -In 7.31545 7.31545 16.10053 -0.002257 -0.002257 0.002269 -In 4.38952 13.17175 13.16889 0.001263 -0.001263 -0.000586 -In 10.24583 7.31545 1.46075 0.002257 -0.002257 -0.002269 -In 7.31545 10.24583 1.46075 -0.002257 0.002257 -0.002269 -In 10.24398 1.46473 7.31634 0.001056 0.000439 0.000509 -In 7.31729 1.46473 10.24494 -0.001056 0.000439 -0.000509 -In 1.46473 10.24398 7.31634 0.000439 0.001056 0.000509 -In 1.46473 7.31729 10.24494 0.000439 -0.001056 -0.000509 -In 4.38952 4.38952 4.39239 0.001263 0.001263 0.000586 -In 16.09651 13.16993 7.31771 0.00048 -0.000641 -0.00118 -In 13.16993 16.09651 7.31771 -0.000641 0.00048 -0.00118 -In 16.09637 7.3147 13.16649 8.0e-6 -0.001968 -0.002002 -In 13.17882 7.31334 16.10794 -0.0002 -0.001802 0.000171 -In 7.3147 16.09637 13.16649 -0.001968 8.0e-6 -0.002002 -In 7.31334 13.17882 16.10794 -0.001802 -0.0002 0.000171 -In 16.09637 10.24657 4.39478 8.0e-6 0.001968 0.002002 -In 16.09651 4.39135 10.24356 0.00048 0.000641 0.00118 -In 10.24657 16.09637 4.39478 0.001968 8.0e-6 0.002002 -In 10.24793 4.38246 16.10794 0.001802 0.0002 0.000171 -In 4.39135 16.09651 10.24356 0.000641 0.00048 0.00118 -In 4.38246 10.24793 16.10794 0.0002 0.001802 0.000171 -In 13.17882 10.24793 1.45333 -0.0002 0.001802 -0.000171 -In 10.24793 13.17882 1.45333 0.001802 -0.0002 -0.000171 -In 13.16993 1.46477 10.24356 -0.000641 -0.00048 0.00118 -In 10.24657 1.46491 13.16649 0.001968 -8.0e-6 -0.002002 -In 1.46477 13.16993 10.24356 -0.00048 -0.000641 0.00118 -In 1.46491 10.24657 13.16649 -8.0e-6 0.001968 -0.002002 -In 7.31334 4.38246 1.45333 -0.001802 0.0002 -0.000171 -In 7.3147 1.46491 4.39478 -0.001968 -8.0e-6 0.002002 -In 4.38246 7.31334 1.45333 0.0002 -0.001802 -0.000171 -In 4.39135 1.46477 7.31771 0.000641 -0.00048 -0.00118 -In 1.46491 7.3147 4.39478 -8.0e-6 -0.001968 0.002002 -In 1.46477 4.39135 7.31771 -0.00048 0.000641 -0.00118 -In 16.10034 13.17568 13.16882 0.000193 -0.000309 -0.00215 -In 13.17568 16.10034 13.16882 -0.000309 0.000193 -0.00215 -In 13.17902 13.17902 16.10343 -0.000374 -0.000374 -0.001522 -In 16.10034 4.3856 4.39246 0.000193 0.000309 0.00215 -In 4.3856 16.10034 4.39246 0.000309 0.000193 0.00215 -In 4.38225 4.38225 16.10343 0.000374 0.000374 -0.001522 -In 13.17902 4.38225 1.45784 -0.000374 0.000374 0.001522 -In 13.17568 1.46094 4.39246 -0.000309 -0.000193 0.00215 -In 4.38225 13.17902 1.45784 0.000374 -0.000374 0.001522 -In 1.46094 13.17568 4.39246 -0.000193 -0.000309 0.00215 -In 4.3856 1.46094 13.16882 0.000309 -0.000193 -0.00215 -In 1.46094 4.3856 13.16882 -0.000193 0.000309 -0.00215 -In 16.09949 16.09949 10.24425 0.003019 0.003019 4.4e-5 -In 16.11213 10.24972 16.10354 0.003332 0.002465 0.00221 -In 10.24972 16.11213 16.10354 0.002465 0.003332 0.00221 -In 16.11213 7.31156 1.45774 0.003332 -0.002465 -0.00221 -In 16.09949 1.46178 7.31703 0.003019 -0.003019 -4.4e-5 -In 7.31156 16.11213 1.45774 -0.002465 0.003332 -0.00221 -In 1.46178 16.09949 7.31703 -0.003019 0.003019 -4.4e-5 -In 7.31156 1.44915 16.10354 -0.002465 -0.003332 0.00221 -In 1.44915 7.31156 16.10354 -0.003332 -0.002465 0.00221 -In 10.24972 1.44915 1.45774 0.002465 -0.003332 -0.00221 -In 1.44915 10.24972 1.45774 -0.003332 0.002465 -0.00221 -In 1.46178 1.46178 10.24425 -0.003019 -0.003019 4.4e-5 -In 16.0987 16.0987 4.39112 0.000412 0.000412 0.002077 -In 16.09952 4.38645 16.09426 0.000558 -0.000124 -5.5e-5 -In 16.09952 13.17482 1.46702 0.000558 0.000124 5.5e-5 -In 4.38645 16.09952 16.09426 -0.000124 0.000558 -5.5e-5 -In 13.17482 16.09952 1.46702 0.000124 0.000558 5.5e-5 -In 16.0987 1.46257 13.17015 0.000412 -0.000412 -0.002077 -In 13.17482 1.46175 16.09426 0.000124 -0.000558 -5.5e-5 -In 1.46257 16.0987 13.17015 -0.000412 0.000412 -0.002077 -In 1.46175 13.17482 16.09426 -0.000558 0.000124 -5.5e-5 -In 4.38645 1.46175 1.46702 -0.000124 -0.000558 5.5e-5 -In 1.46175 4.38645 1.46702 -0.000558 -0.000124 5.5e-5 -In 1.46257 1.46257 4.39112 -0.000412 -0.000412 0.002077 -In 16.09889 16.09889 16.09825 0.000473 0.000473 -0.000662 -In 16.09889 1.46238 1.46303 0.000473 -0.000473 0.000662 -In 1.46238 16.09889 1.46303 -0.000473 0.000473 0.000662 -In 1.46238 1.46238 16.09825 -0.000473 -0.000473 -0.000662 -P 11.6984 11.6984 8.80402 0.009756 0.009756 0.000439 -P 11.76471 8.76806 11.78092 -0.001158 0.00558 -0.000288 -P 8.76806 11.76471 11.78092 0.00558 -0.001158 -0.000288 -P 11.76471 8.79322 5.78036 -0.001158 -0.00558 0.000288 -P 11.6984 5.86288 8.75726 0.009756 -0.009756 -0.000439 -P 8.79322 11.76471 5.78036 -0.00558 -0.001158 0.000288 -P 8.79322 5.79657 11.78092 -0.00558 0.001158 -0.000288 -P 5.86288 11.6984 8.75726 -0.009756 0.009756 -0.000439 -P 5.79657 8.79322 11.78092 0.001158 -0.00558 -0.000288 -P 8.76806 5.79657 5.78036 0.00558 0.001158 0.000288 -P 5.79657 8.76806 5.78036 0.001158 0.00558 0.000288 -P 5.86288 5.86288 8.80402 -0.009756 -0.009756 0.000439 -P 14.6325 8.78064 8.78064 0.00493 0.0 -0.0 -P 8.78064 14.6325 8.78064 0.0 0.00493 -0.0 -P 8.78064 8.78064 14.64103 0.0 0.0 0.007414 -P 8.78064 8.78064 2.92025 0.0 0.0 -0.007414 -P 8.78064 2.92878 8.78064 0.0 -0.00493 -0.0 -P 2.92878 8.78064 8.78064 -0.00493 0.0 -0.0 -P 14.63555 11.70938 11.71002 0.001959 0.000319 0.000982 -P 11.70938 14.63555 11.71002 0.000319 0.001959 0.000982 -P 11.71435 11.71435 14.64638 0.000465 0.000465 0.000763 -P 14.6281 11.70579 5.86054 0.003274 0.001669 -0.001571 -P 11.70579 14.6281 5.86054 0.001669 0.003274 -0.001571 -P 14.6281 5.85548 11.70073 0.003274 -0.001669 0.001571 -P 11.71847 5.8428 14.65231 0.000922 -0.000922 0.001913 -P 5.85548 14.6281 11.70073 -0.001669 0.003274 0.001571 -P 5.8428 11.71847 14.65231 -0.000922 0.000922 0.001913 -P 14.63555 5.85189 5.85126 0.001959 -0.000319 -0.000982 -P 11.71847 11.71847 2.90897 0.000922 0.000922 -0.001913 -P 11.70579 2.93317 11.70073 0.001669 -0.003274 0.001571 -P 5.85189 14.63555 5.85126 -0.000319 0.001959 -0.000982 -P 5.84693 5.84693 14.64638 -0.000465 -0.000465 0.000763 -P 2.93317 11.70579 11.70073 -0.003274 0.001669 0.001571 -P 11.71435 5.84693 2.9149 0.000465 -0.000465 -0.000763 -P 11.70938 2.92573 5.85126 0.000319 -0.001959 -0.000982 -P 5.84693 11.71435 2.9149 -0.000465 0.000465 -0.000763 -P 2.92573 11.70938 5.85126 -0.001959 0.000319 -0.000982 -P 5.85189 2.92573 11.71002 -0.000319 -0.001959 0.000982 -P 2.92573 5.85189 11.71002 -0.001959 -0.000319 0.000982 -P 5.8428 5.8428 2.90897 -0.000922 -0.000922 -0.001913 -P 5.85548 2.93317 5.86054 -0.001669 -0.003274 -0.001571 -P 2.93317 5.85548 5.86054 -0.003274 -0.001669 -0.001571 -P 14.63788 14.63788 8.78036 0.006346 0.006346 -0.002588 -P 14.65951 8.7722 14.65967 0.004581 -0.003078 0.003961 -P 8.7722 14.65951 14.65967 -0.003078 0.004581 0.003961 -P 14.65951 8.78907 2.9016 0.004581 0.003078 -0.003961 -P 14.63788 2.9234 8.78091 0.006346 -0.006346 0.002588 -P 8.78907 14.65951 2.9016 0.003078 0.004581 -0.003961 -P 8.78907 2.90176 14.65967 0.003078 -0.004581 0.003961 -P 2.9234 14.63788 8.78091 -0.006346 0.006346 0.002588 -P 2.90176 8.78907 14.65967 -0.004581 0.003078 0.003961 -P 8.7722 2.90176 2.9016 -0.003078 -0.004581 -0.003961 -P 2.90176 8.7722 2.9016 -0.004581 -0.003078 -0.003961 -P 2.9234 2.9234 8.78036 -0.006346 -0.006346 -0.002588 -P -0.0 11.70661 8.78064 0.0 0.000973 -0.0 -P -0.0 8.78064 11.70689 0.0 0.0 -0.000662 -P 11.70661 -0.0 8.78064 0.000973 0.0 -0.0 -P 8.78064 -0.0 11.70689 0.0 0.0 -0.000662 -P 11.71029 8.78064 0.0 0.002398 0.0 -0.0 -P 8.78064 11.71029 0.0 0.0 0.002398 -0.0 -P -0.0 8.78064 5.85438 0.0 0.0 0.000662 -P -0.0 5.85467 8.78064 0.0 -0.000973 -0.0 -P 8.78064 -0.0 5.85438 0.0 0.0 0.000662 -P 5.85467 -0.0 8.78064 -0.000973 0.0 -0.0 -P 8.78064 5.85098 0.0 0.0 -0.002398 -0.0 -P 5.85098 8.78064 0.0 -0.002398 0.0 -0.0 -P 14.63744 14.63744 14.63235 0.000117 0.000117 -0.001726 -P 14.63572 14.63572 2.92988 0.000349 0.000349 0.001475 -P 14.63572 2.92556 14.63139 0.000349 -0.000349 -0.001475 -P 2.92556 14.63572 14.63139 -0.000349 0.000349 -0.001475 -P 14.63744 2.92384 2.92893 0.000117 -0.000117 0.001726 -P 2.92384 14.63744 2.92893 -0.000117 0.000117 0.001726 -P 2.92384 2.92384 14.63235 -0.000117 -0.000117 -0.001726 -P 2.92556 2.92556 2.92988 -0.000349 -0.000349 0.001475 -P 0.00189 14.63604 11.70518 0.000119 6.4e-5 -0.001282 -P 0.00242 11.71162 14.6294 -0.000103 -0.000103 -0.000772 -P 14.63604 0.00189 11.70518 6.4e-5 0.000119 -0.001282 -P 14.64395 11.71342 17.55835 0.001004 0.000135 -0.000654 -P 11.71162 0.00242 14.6294 -0.000103 -0.000103 -0.000772 -P 11.71342 14.64395 17.55835 0.000135 0.001004 -0.000654 -P 17.55939 14.63604 5.85609 -0.000119 6.4e-5 0.001282 -P 14.63604 17.55939 5.85609 6.4e-5 -0.000119 0.001282 -P 17.55885 5.84965 14.6294 0.000103 0.000103 -0.000772 -P 14.64395 5.84786 0.00292 0.001004 -0.000135 0.000654 -P 17.55885 11.71162 2.93188 0.000103 -0.000103 0.000772 -P 5.84965 17.55885 14.6294 0.000103 0.000103 -0.000772 -P 5.84786 14.64395 0.00292 -0.000135 0.001004 0.000654 -P 11.71162 17.55885 2.93188 -0.000103 0.000103 0.000772 -P 17.55939 2.92524 11.70518 -0.000119 -6.4e-5 -0.001282 -P 11.71342 2.91732 0.00292 0.000135 -0.001004 0.000654 -P 0.00242 5.84965 2.93188 -0.000103 0.000103 0.000772 -P 2.92524 17.55939 11.70518 -6.4e-5 -0.000119 -0.001282 -P 0.00189 2.92524 5.85609 0.000119 -6.4e-5 0.001282 -P 2.91732 11.71342 0.00292 -0.001004 0.000135 0.000654 -P 5.84965 0.00242 2.93188 0.000103 -0.000103 0.000772 -P 2.92524 0.00189 5.85609 -6.4e-5 0.000119 0.001282 -P 5.84786 2.91732 17.55835 -0.000135 -0.001004 -0.000654 -P 2.91732 5.84786 17.55835 -0.001004 -0.000135 -0.000654 -P -0.0 -0.0 8.78064 0.0 0.0 -0.0 -P -0.0 8.78064 0.0 0.0 0.0 -0.0 -P 8.78064 -0.0 0.0 0.0 0.0 -0.0 -P -0.0 -0.0 14.63404 0.0 0.0 -0.001649 -P -0.0 14.63573 0.0 0.0 0.00037 -0.0 -P 14.63573 -0.0 0.0 0.00037 0.0 -0.0 -P -0.0 -0.0 2.92723 0.0 0.0 0.001649 -P -0.0 2.92555 0.0 0.0 -0.00037 -0.0 -P 2.92555 -0.0 0.0 -0.00037 0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97805723 stress="-7.47569 0.0 0.0 0.0 -7.47569 -0.0 0.0 -0.0 -6.55557" pbc="T T T" -In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -In 10.30186 10.30186 10.42269 0.007781 0.007781 -0.008462 -In 10.30186 7.25942 7.13859 0.007781 -0.007781 0.008462 -In 7.25942 10.30186 7.13859 -0.007781 0.007781 0.008462 -In 7.25942 7.25942 10.42269 -0.007781 -0.007781 -0.008462 -In 13.16079 10.24127 7.32668 0.00161 -0.00029 -0.005101 -In 13.16079 7.32 10.2346 0.00161 0.00029 0.005101 -In 10.24127 13.16079 7.32668 -0.00029 0.00161 -0.005101 -In 10.25297 7.3083 13.19816 0.000165 -0.000165 0.002406 -In 7.32 13.16079 10.2346 0.00029 0.00161 0.005101 -In 7.3083 10.25297 13.19816 -0.000165 0.000165 0.002406 -In 10.25297 10.25297 4.36312 0.000165 0.000165 -0.002406 -In 10.24127 4.40049 10.2346 -0.00029 -0.00161 0.005101 -In 4.40049 10.24127 10.2346 -0.00161 -0.00029 0.005101 -In 7.3083 7.3083 4.36312 -0.000165 -0.000165 -0.002406 -In 7.32 4.40049 7.32668 0.00029 -0.00161 -0.005101 -In 4.40049 7.32 7.32668 -0.00161 0.00029 -0.005101 -In 13.17568 13.17568 10.24319 0.006673 0.006673 0.004192 -In 13.21195 10.25307 13.21688 0.001028 -0.006655 0.005916 -In 10.25307 13.21195 13.21688 -0.006655 0.001028 0.005916 -In 13.21195 7.30821 4.3444 0.001028 0.006655 -0.005916 -In 13.17568 4.38559 7.31808 0.006673 -0.006673 -0.004192 -In 7.30821 13.21195 4.3444 0.006655 0.001028 -0.005916 -In 4.38559 13.17568 7.31808 -0.006673 0.006673 -0.004192 -In 7.30821 4.34933 13.21688 0.006655 -0.001028 0.005916 -In 4.34933 7.30821 13.21688 -0.001028 0.006655 0.005916 -In 10.25307 4.34933 4.3444 -0.006655 -0.001028 -0.005916 -In 4.34933 10.25307 4.3444 -0.001028 -0.006655 -0.005916 -In 4.38559 4.38559 10.24319 -0.006673 -0.006673 0.004192 -In 16.09638 10.24411 10.24476 0.001873 8.6e-5 0.00275 -In 10.24411 16.09638 10.24476 8.6e-5 0.001873 0.00275 -In 10.24597 10.24597 16.10058 0.002089 0.002089 0.004577 -In 16.09638 7.31716 7.31652 0.001873 -8.6e-5 -0.00275 -In 13.17164 13.17164 4.39251 -0.000203 -0.000203 -0.001511 -In 13.17164 4.38963 13.16877 -0.000203 0.000203 0.001511 -In 7.31716 16.09638 7.31652 -8.6e-5 0.001873 -0.00275 -In 7.3153 7.3153 16.10058 -0.002089 -0.002089 0.004577 -In 4.38963 13.17164 13.16877 0.000203 -0.000203 0.001511 -In 10.24597 7.3153 1.4607 0.002089 -0.002089 -0.004577 -In 7.3153 10.24597 1.4607 -0.002089 0.002089 -0.004577 -In 10.24411 1.4649 7.31652 8.6e-5 -0.001873 -0.00275 -In 7.31716 1.4649 10.24476 -8.6e-5 -0.001873 0.00275 -In 1.4649 10.24411 7.31652 -0.001873 8.6e-5 -0.00275 -In 1.4649 7.31716 10.24476 -0.001873 -8.6e-5 0.00275 -In 4.38963 4.38963 4.39251 0.000203 0.000203 -0.001511 -In 16.09635 13.16989 7.31763 0.003459 -0.000195 -0.000464 -In 13.16989 16.09635 7.31763 -0.000195 0.003459 -0.000464 -In 16.09611 7.31453 13.16608 0.004389 -0.000496 0.003324 -In 13.17866 7.31316 16.10772 0.003198 -0.000533 0.004399 -In 7.31453 16.09611 13.16608 -0.000496 0.004389 0.003324 -In 7.31316 13.17866 16.10772 -0.000533 0.003198 0.004399 -In 16.09611 10.24675 4.39519 0.004389 0.000496 -0.003324 -In 16.09635 4.39138 10.24365 0.003459 0.000195 0.000464 -In 10.24675 16.09611 4.39519 0.000496 0.004389 -0.003324 -In 10.24812 4.38261 16.10772 0.000533 -0.003198 0.004399 -In 4.39138 16.09635 10.24365 0.000195 0.003459 0.000464 -In 4.38261 10.24812 16.10772 -0.003198 0.000533 0.004399 -In 13.17866 10.24812 1.45356 0.003198 0.000533 -0.004399 -In 10.24812 13.17866 1.45356 0.000533 0.003198 -0.004399 -In 13.16989 1.46492 10.24365 -0.000195 -0.003459 0.000464 -In 10.24675 1.46516 13.16608 0.000496 -0.004389 0.003324 -In 1.46492 13.16989 10.24365 -0.003459 -0.000195 0.000464 -In 1.46516 10.24675 13.16608 -0.004389 0.000496 0.003324 -In 7.31316 4.38261 1.45356 -0.000533 -0.003198 -0.004399 -In 7.31453 1.46516 4.39519 -0.000496 -0.004389 -0.003324 -In 4.38261 7.31316 1.45356 -0.003198 -0.000533 -0.004399 -In 4.39138 1.46492 7.31763 0.000195 -0.003459 -0.000464 -In 1.46516 7.31453 4.39519 -0.004389 -0.000496 -0.003324 -In 1.46492 4.39138 7.31763 -0.003459 0.000195 -0.000464 -In 16.10027 13.17569 13.16833 0.001429 -0.000826 0.004357 -In 13.17569 16.10027 13.16833 -0.000826 0.001429 0.004357 -In 13.17901 13.17901 16.10306 -0.000384 -0.000384 0.00344 -In 16.10027 4.38559 4.39294 0.001429 0.000826 -0.004357 -In 4.38559 16.10027 4.39294 0.000826 0.001429 -0.004357 -In 4.38226 4.38226 16.10306 0.000384 0.000384 0.00344 -In 13.17901 4.38226 1.45821 -0.000384 0.000384 -0.00344 -In 13.17569 1.46101 4.39294 -0.000826 -0.001429 -0.004357 -In 4.38226 13.17901 1.45821 0.000384 -0.000384 -0.00344 -In 1.46101 13.17569 4.39294 -0.001429 -0.000826 -0.004357 -In 4.38559 1.46101 13.16833 0.000826 -0.001429 0.004357 -In 1.46101 4.38559 13.16833 -0.001429 0.000826 0.004357 -In 16.09959 16.09959 10.24413 0.004452 0.004452 0.002045 -In 16.11217 10.2499 16.10348 0.006186 0.000705 0.00556 -In 10.2499 16.11217 16.10348 0.000705 0.006186 0.00556 -In 16.11217 7.31137 1.4578 0.006186 -0.000705 -0.00556 -In 16.09959 1.46168 7.31714 0.004452 -0.004452 -0.002045 -In 7.31137 16.11217 1.4578 -0.000705 0.006186 -0.00556 -In 1.46168 16.09959 7.31714 -0.004452 0.004452 -0.002045 -In 7.31137 1.4491 16.10348 -0.000705 -0.006186 0.00556 -In 1.4491 7.31137 16.10348 -0.006186 -0.000705 0.00556 -In 10.2499 1.4491 1.4578 0.000705 -0.006186 -0.00556 -In 1.4491 10.2499 1.4578 -0.006186 0.000705 -0.00556 -In 1.46168 1.46168 10.24413 -0.004452 -0.004452 0.002045 -In 16.09869 16.09869 4.39147 0.001344 0.001344 -0.002056 -In 16.09949 4.38642 16.09419 0.001874 1.3e-5 0.001137 -In 16.09949 13.17486 1.46709 0.001874 -1.3e-5 -0.001137 -In 4.38642 16.09949 16.09419 1.3e-5 0.001874 0.001137 -In 13.17486 16.09949 1.46709 -1.3e-5 0.001874 -0.001137 -In 16.09869 1.46259 13.1698 0.001344 -0.001344 0.002056 -In 13.17486 1.46179 16.09419 -1.3e-5 -0.001874 0.001137 -In 1.46259 16.09869 13.1698 -0.001344 0.001344 0.002056 -In 1.46179 13.17486 16.09419 -0.001874 -1.3e-5 0.001137 -In 4.38642 1.46179 1.46709 1.3e-5 -0.001874 -0.001137 -In 1.46179 4.38642 1.46709 -0.001874 1.3e-5 -0.001137 -In 1.46259 1.46259 4.39147 -0.001344 -0.001344 -0.002056 -In 16.09893 16.09893 16.09803 0.000277 0.000277 0.002376 -In 16.09893 1.46234 1.46324 0.000277 -0.000277 -0.002376 -In 1.46234 16.09893 1.46324 -0.000277 0.000277 -0.002376 -In 1.46234 1.46234 16.09803 -0.000277 -0.000277 0.002376 -P 11.7001 11.7001 8.80302 0.001655 0.001655 0.011061 -P 11.76511 8.76771 11.78145 0.000244 0.011494 -0.001397 -P 8.76771 11.76511 11.78145 0.011494 0.000244 -0.001397 -P 11.76511 8.79356 5.77982 0.000244 -0.011494 0.001397 -P 11.7001 5.86117 8.75825 0.001655 -0.001655 -0.011061 -P 8.79356 11.76511 5.77982 -0.011494 0.000244 0.001397 -P 8.79356 5.79617 11.78145 -0.011494 -0.000244 -0.001397 -P 5.86117 11.7001 8.75825 -0.001655 0.001655 -0.011061 -P 5.79617 8.79356 11.78145 -0.000244 -0.011494 -0.001397 -P 8.76771 5.79617 5.77982 0.011494 -0.000244 0.001397 -P 5.79617 8.76771 5.77982 -0.000244 0.011494 0.001397 -P 5.86117 5.86117 8.80302 -0.001655 -0.001655 0.011061 -P 14.63283 8.78064 8.78064 0.002895 0.0 -0.0 -P 8.78064 14.63283 8.78064 -0.0 0.002895 -0.0 -P 8.78064 8.78064 14.64173 -0.0 0.0 0.004874 -P 8.78064 8.78064 2.91954 -0.0 -0.0 -0.004874 -P 8.78064 2.92845 8.78064 -0.0 -0.002895 -0.0 -P 2.92845 8.78064 8.78064 -0.002895 -0.0 -0.0 -P 14.6354 11.70926 11.71033 0.005221 0.003104 -0.004365 -P 11.70926 14.6354 11.71033 0.003104 0.005221 -0.004365 -P 11.71432 11.71432 14.64629 0.001087 0.001087 0.002194 -P 14.62838 11.70573 5.86054 0.001075 0.004413 -0.002067 -P 11.70573 14.62838 5.86054 0.004413 0.001075 -0.002067 -P 14.62838 5.85554 11.70074 0.001075 -0.004413 0.002067 -P 11.71844 5.84283 14.65267 0.001581 -0.001581 -0.003019 -P 5.85554 14.62838 11.70074 -0.004413 0.001075 0.002067 -P 5.84283 11.71844 14.65267 -0.001581 0.001581 -0.003019 -P 14.6354 5.85201 5.85094 0.005221 -0.003104 0.004365 -P 11.71844 11.71844 2.9086 0.001581 0.001581 0.003019 -P 11.70573 2.9329 11.70074 0.004413 -0.001075 0.002067 -P 5.85201 14.6354 5.85094 -0.003104 0.005221 0.004365 -P 5.84695 5.84695 14.64629 -0.001087 -0.001087 0.002194 -P 2.9329 11.70573 11.70074 -0.001075 0.004413 0.002067 -P 11.71432 5.84695 2.91498 0.001087 -0.001087 -0.002194 -P 11.70926 2.92587 5.85094 0.003104 -0.005221 0.004365 -P 5.84695 11.71432 2.91498 -0.001087 0.001087 -0.002194 -P 2.92587 11.70926 5.85094 -0.005221 0.003104 0.004365 -P 5.85201 2.92587 11.71033 -0.003104 -0.005221 -0.004365 -P 2.92587 5.85201 11.71033 -0.005221 -0.003104 -0.004365 -P 5.84283 5.84283 2.9086 -0.001581 -0.001581 0.003019 -P 5.85554 2.9329 5.86054 -0.004413 -0.001075 -0.002067 -P 2.9329 5.85554 5.86054 -0.001075 -0.004413 -0.002067 -P 14.63834 14.63834 8.78036 0.006303 0.006303 -0.004924 -P 14.6601 8.77206 14.66026 0.000669 -0.003366 -0.00108 -P 8.77206 14.6601 14.66026 -0.003366 0.000669 -0.00108 -P 14.6601 8.78921 2.90101 0.000669 0.003366 0.00108 -P 14.63834 2.92293 8.78092 0.006303 -0.006303 0.004924 -P 8.78921 14.6601 2.90101 0.003366 0.000669 0.00108 -P 8.78921 2.90118 14.66026 0.003366 -0.000669 -0.00108 -P 2.92293 14.63834 8.78092 -0.006303 0.006303 0.004924 -P 2.90118 8.78921 14.66026 -0.000669 0.003366 -0.00108 -P 8.77206 2.90118 2.90101 -0.003366 -0.000669 0.00108 -P 2.90118 8.77206 2.90101 -0.000669 -0.003366 0.00108 -P 2.92293 2.92293 8.78036 -0.006303 -0.006303 -0.004924 -P -0.0 11.7065 8.78064 -0.0 0.003967 -0.0 -P -0.0 8.78064 11.70696 -0.0 -0.0 -0.00335 -P 11.7065 -0.0 8.78064 0.003967 0.0 -0.0 -P 8.78064 -0.0 11.70696 -0.0 -0.0 -0.00335 -P 11.71043 8.78064 0.0 0.002364 -0.0 -0.0 -P 8.78064 11.71043 0.0 -0.0 0.002364 -0.0 -P -0.0 8.78064 5.85432 -0.0 -0.0 0.00335 -P -0.0 5.85478 8.78064 -0.0 -0.003967 -0.0 -P 8.78064 -0.0 5.85432 -0.0 -0.0 0.00335 -P 5.85478 -0.0 8.78064 -0.003967 -0.0 -0.0 -P 8.78064 5.85085 0.0 -0.0 -0.002364 -0.0 -P 5.85085 8.78064 0.0 -0.002364 0.0 -0.0 -P 14.63745 14.63745 14.63252 0.000326 0.000326 -0.007074 -P 14.63586 14.63586 2.92978 -0.001396 -0.001396 0.004858 -P 14.63586 2.92542 14.6315 -0.001396 0.001396 -0.004858 -P 2.92542 14.63586 14.6315 0.001396 -0.001396 -0.004858 -P 14.63745 2.92382 2.92875 0.000326 -0.000326 0.007074 -P 2.92382 14.63745 2.92875 -0.000326 0.000326 0.007074 -P 2.92382 2.92382 14.63252 -0.000326 -0.000326 -0.007074 -P 2.92542 2.92542 2.92978 0.001396 0.001396 0.004858 -P 0.00184 14.63605 11.70522 0.000747 0.000234 -0.004085 -P 0.00236 11.71153 14.62961 0.000941 0.001775 -0.006004 -P 14.63605 0.00184 11.70522 0.000234 0.000747 -0.004085 -P 14.64426 11.71338 17.55826 -0.003528 0.001433 8.2e-5 -P 11.71153 0.00236 14.62961 0.001775 0.000941 -0.006004 -P 11.71338 14.64426 17.55826 0.001433 -0.003528 8.2e-5 -P 17.55944 14.63605 5.85606 -0.000747 0.000234 0.004085 -P 14.63605 17.55944 5.85606 0.000234 -0.000747 0.004085 -P 17.55891 5.84974 14.62961 -0.000941 -0.001775 -0.006004 -P 14.64426 5.8479 0.00302 -0.003528 -0.001433 -8.2e-5 -P 17.55891 11.71153 2.93167 -0.000941 0.001775 0.006004 -P 5.84974 17.55891 14.62961 -0.001775 -0.000941 -0.006004 -P 5.8479 14.64426 0.00302 -0.001433 -0.003528 -8.2e-5 -P 11.71153 17.55891 2.93167 0.001775 -0.000941 0.006004 -P 17.55944 2.92523 11.70522 -0.000747 -0.000234 -0.004085 -P 11.71338 2.91701 0.00302 0.001433 0.003528 -8.2e-5 -P 0.00236 5.84974 2.93167 0.000941 -0.001775 0.006004 -P 2.92523 17.55944 11.70522 -0.000234 -0.000747 -0.004085 -P 0.00184 2.92523 5.85606 0.000747 -0.000234 0.004085 -P 2.91701 11.71338 0.00302 0.003528 0.001433 -8.2e-5 -P 5.84974 0.00236 2.93167 -0.001775 0.000941 0.006004 -P 2.92523 0.00184 5.85606 -0.000234 0.000747 0.004085 -P 5.8479 2.91701 17.55826 -0.001433 0.003528 8.2e-5 -P 2.91701 5.8479 17.55826 0.003528 -0.001433 8.2e-5 -P -0.0 -0.0 8.78064 -0.0 0.0 -0.0 -P -0.0 8.78064 0.0 -0.0 -0.0 -0.0 -P 8.78064 -0.0 0.0 -0.0 0.0 -0.0 -P -0.0 -0.0 14.63422 -0.0 0.0 -0.006697 -P -0.0 14.63574 0.0 -0.0 0.000938 -0.0 -P 14.63574 -0.0 0.0 0.000938 -0.0 -0.0 -P -0.0 -0.0 2.92706 -0.0 0.0 0.006697 -P -0.0 2.92553 0.0 -0.0 -0.000938 -0.0 -P 2.92553 -0.0 0.0 -0.000938 0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97813818 stress="-7.46886 0.0 0.0 0.0 -7.46886 -0.0 0.0 -0.0 -6.55897" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -In 10.30284 10.30284 10.42194 0.006592 0.006592 -0.008665 -In 10.30284 7.25844 7.13933 0.006592 -0.006592 0.008665 -In 7.25844 10.30284 7.13933 -0.006592 0.006592 0.008665 -In 7.25844 7.25844 10.42194 -0.006592 -0.006592 -0.008665 -In 13.16145 10.24129 7.32621 -0.003456 -0.000627 -0.00282 -In 13.16145 7.31999 10.23506 -0.003456 0.000627 0.00282 -In 10.24129 13.16145 7.32621 -0.000627 -0.003456 -0.00282 -In 10.25285 7.30842 13.19876 -0.000363 0.000363 -0.004756 -In 7.31999 13.16145 10.23506 0.000627 -0.003456 0.00282 -In 7.30842 10.25285 13.19876 0.000363 -0.000363 -0.004756 -In 10.25285 10.25285 4.36251 -0.000363 -0.000363 0.004756 -In 10.24129 4.39982 10.23506 -0.000627 0.003456 0.00282 -In 4.39982 10.24129 10.23506 0.003456 -0.000627 0.00282 -In 7.30842 7.30842 4.36251 0.000363 0.000363 0.004756 -In 7.31999 4.39982 7.32621 0.000627 0.003456 -0.00282 -In 4.39982 7.31999 7.32621 0.003456 0.000627 -0.00282 -In 13.17712 13.17712 10.24373 0.0034 0.0034 0.000216 -In 13.21277 10.25306 13.21787 -0.001238 -0.005952 0.000242 -In 10.25306 13.21277 13.21787 -0.005952 -0.001238 0.000242 -In 13.21277 7.30822 4.3434 -0.001238 0.005952 -0.000242 -In 13.17712 4.38416 7.31755 0.0034 -0.0034 -0.000216 -In 7.30822 13.21277 4.3434 0.005952 -0.001238 -0.000242 -In 4.38416 13.17712 7.31755 -0.0034 0.0034 -0.000216 -In 7.30822 4.34851 13.21787 0.005952 0.001238 0.000242 -In 4.34851 7.30822 13.21787 0.001238 0.005952 0.000242 -In 10.25306 4.34851 4.3434 -0.005952 0.001238 -0.000242 -In 4.34851 10.25306 4.3434 0.001238 -0.005952 -0.000242 -In 4.38416 4.38416 10.24373 -0.0034 -0.0034 0.000216 -In 16.09641 10.24422 10.24484 0.003555 0.000244 0.001259 -In 10.24422 16.09641 10.24484 0.000244 0.003555 0.001259 -In 10.24626 10.24626 16.101 0.00105 0.00105 0.003625 -In 16.09641 7.31706 7.31643 0.003555 -0.000244 -0.001259 -In 13.17154 13.17154 4.39247 0.001196 0.001196 -0.001672 -In 13.17154 4.38973 13.1688 0.001196 -0.001196 0.001672 -In 7.31706 16.09641 7.31643 -0.000244 0.003555 -0.001259 -In 7.31501 7.31501 16.101 -0.00105 -0.00105 0.003625 -In 4.38973 13.17154 13.1688 -0.001196 0.001196 0.001672 -In 10.24626 7.31501 1.46027 0.00105 -0.00105 -0.003625 -In 7.31501 10.24626 1.46027 -0.00105 0.00105 -0.003625 -In 10.24422 1.46486 7.31643 0.000244 -0.003555 -0.001259 -In 7.31706 1.46486 10.24484 -0.000244 -0.003555 0.001259 -In 1.46486 10.24422 7.31643 -0.003555 0.000244 -0.001259 -In 1.46486 7.31706 10.24484 -0.003555 -0.000244 0.001259 -In 4.38973 4.38973 4.39247 -0.001196 -0.001196 -0.001672 -In 16.09652 13.16985 7.31752 0.003602 0.000934 0.001221 -In 13.16985 16.09652 7.31752 0.000934 0.003602 0.001221 -In 16.09627 7.31435 13.16604 0.004482 0.001292 0.002183 -In 13.17881 7.31297 16.10791 0.002952 0.000378 0.00315 -In 7.31435 16.09627 13.16604 0.001292 0.004482 0.002183 -In 7.31297 13.17881 16.10791 0.000378 0.002952 0.00315 -In 16.09627 10.24692 4.39524 0.004482 -0.001292 -0.002183 -In 16.09652 4.39143 10.24375 0.003602 -0.000934 -0.001221 -In 10.24692 16.09627 4.39524 -0.001292 0.004482 -0.002183 -In 10.24831 4.38246 16.10791 -0.000378 -0.002952 0.00315 -In 4.39143 16.09652 10.24375 -0.000934 0.003602 -0.001221 -In 4.38246 10.24831 16.10791 -0.002952 -0.000378 0.00315 -In 13.17881 10.24831 1.45336 0.002952 -0.000378 -0.00315 -In 10.24831 13.17881 1.45336 -0.000378 0.002952 -0.00315 -In 13.16985 1.46476 10.24375 0.000934 -0.003602 -0.001221 -In 10.24692 1.465 13.16604 -0.001292 -0.004482 0.002183 -In 1.46476 13.16985 10.24375 -0.003602 0.000934 -0.001221 -In 1.465 10.24692 13.16604 -0.004482 -0.001292 0.002183 -In 7.31297 4.38246 1.45336 0.000378 -0.002952 -0.00315 -In 7.31435 1.465 4.39524 0.001292 -0.004482 -0.002183 -In 4.38246 7.31297 1.45336 -0.002952 0.000378 -0.00315 -In 4.39143 1.46476 7.31752 -0.000934 -0.003602 0.001221 -In 1.465 7.31435 4.39524 -0.004482 0.001292 -0.002183 -In 1.46476 4.39143 7.31752 -0.003602 -0.000934 0.001221 -In 16.10033 13.17563 13.16831 0.002272 0.000995 0.00294 -In 13.17563 16.10033 13.16831 0.000995 0.002272 0.00294 -In 13.17897 13.17897 16.10306 0.001392 0.001392 0.002 -In 16.10033 4.38565 4.39296 0.002272 -0.000995 -0.00294 -In 4.38565 16.10033 4.39296 -0.000995 0.002272 -0.00294 -In 4.3823 4.3823 16.10306 -0.001392 -0.001392 0.002 -In 13.17897 4.3823 1.45821 0.001392 -0.001392 -0.002 -In 13.17563 1.46094 4.39296 0.000995 -0.002272 -0.00294 -In 4.3823 13.17897 1.45821 -0.001392 0.001392 -0.002 -In 1.46094 13.17563 4.39296 -0.002272 0.000995 -0.00294 -In 4.38565 1.46094 13.16831 -0.000995 -0.002272 0.00294 -In 1.46094 4.38565 13.16831 -0.002272 -0.000995 0.00294 -In 16.10005 16.10005 10.24421 0.003006 0.003006 0.002029 -In 16.11273 10.25011 16.1039 0.002516 0.000459 0.00161 -In 10.25011 16.11273 16.1039 0.000459 0.002516 0.00161 -In 16.11273 7.31117 1.45738 0.002516 -0.000459 -0.00161 -In 16.10005 1.46123 7.31706 0.003006 -0.003006 -0.002029 -In 7.31117 16.11273 1.45738 -0.000459 0.002516 -0.00161 -In 1.46123 16.10005 7.31706 -0.003006 0.003006 -0.002029 -In 7.31117 1.44855 16.1039 -0.000459 -0.002516 0.00161 -In 1.44855 7.31117 16.1039 -0.002516 -0.000459 0.00161 -In 10.25011 1.44855 1.45738 0.000459 -0.002516 -0.00161 -In 1.44855 10.25011 1.45738 -0.002516 0.000459 -0.00161 -In 1.46123 1.46123 10.24421 -0.003006 -0.003006 0.002029 -In 16.09879 16.09879 4.39158 -8.1e-5 -8.1e-5 -0.000665 -In 16.09962 4.38639 16.09422 0.000178 -0.000499 -0.000652 -In 16.09962 13.17489 1.46705 0.000178 0.000499 0.000652 -In 4.38639 16.09962 16.09422 -0.000499 0.000178 -0.000652 -In 13.17489 16.09962 1.46705 0.000499 0.000178 0.000652 -In 16.09879 1.46249 13.16969 -8.1e-5 8.1e-5 0.000665 -In 13.17489 1.46165 16.09422 0.000499 -0.000178 -0.000652 -In 1.46249 16.09879 13.16969 8.1e-5 -8.1e-5 0.000665 -In 1.46165 13.17489 16.09422 -0.000178 0.000499 -0.000652 -In 4.38639 1.46165 1.46705 -0.000499 -0.000178 0.000652 -In 1.46165 4.38639 1.46705 -0.000178 -0.000499 0.000652 -In 1.46249 1.46249 4.39158 8.1e-5 8.1e-5 -0.000665 -In 16.09898 16.09898 16.09807 -0.000418 -0.000418 -0.000102 -In 16.09898 1.46229 1.46321 -0.000418 0.000418 0.000102 -In 1.46229 16.09898 1.46321 0.000418 -0.000418 0.000102 -In 1.46229 1.46229 16.09807 0.000418 0.000418 -0.000102 -P 11.70158 11.70158 8.80317 -0.000197 -0.000197 0.006424 -P 11.76545 8.7684 11.78175 -0.001432 0.007342 -0.001512 -P 8.7684 11.76545 11.78175 0.007342 -0.001432 -0.001512 -P 11.76545 8.79287 5.77952 -0.001432 -0.007342 0.001512 -P 11.70158 5.85969 8.75811 -0.000197 0.000197 -0.006424 -P 8.79287 11.76545 5.77952 -0.007342 -0.001432 0.001512 -P 8.79287 5.79583 11.78175 -0.007342 0.001432 -0.001512 -P 5.85969 11.70158 8.75811 0.000197 -0.000197 -0.006424 -P 5.79583 8.79287 11.78175 0.001432 -0.007342 -0.001512 -P 8.7684 5.79583 5.77952 0.007342 0.001432 0.001512 -P 5.79583 8.7684 5.77952 0.001432 0.007342 0.001512 -P 5.85969 5.85969 8.80317 0.000197 0.000197 0.006424 -P 14.63332 8.78064 8.78064 0.000383 -0.0 -0.0 -P 8.78064 14.63332 8.78064 0.0 0.000383 -0.0 -P 8.78064 8.78064 14.6427 0.0 -0.0 0.00344 -P 8.78064 8.78064 2.91858 0.0 -0.0 -0.00344 -P 8.78064 2.92795 8.78064 0.0 -0.000383 -0.0 -P 2.92795 8.78064 8.78064 -0.000383 -0.0 -0.0 -P 14.63572 11.70943 11.71021 0.003767 0.00137 -0.000393 -P 11.70943 14.63572 11.71021 0.00137 0.003767 -0.000393 -P 11.7144 11.7144 14.6464 0.001351 0.001351 0.002757 -P 14.62868 11.70606 5.86037 0.000663 0.003299 -0.002731 -P 11.70606 14.62868 5.86037 0.003299 0.000663 -0.002731 -P 14.62868 5.85522 11.70091 0.000663 -0.003299 0.002731 -P 11.71855 5.84272 14.65271 0.000938 -0.000938 -0.001345 -P 5.85522 14.62868 11.70091 -0.003299 0.000663 0.002731 -P 5.84272 11.71855 14.65271 -0.000938 0.000938 -0.001345 -P 14.63572 5.85185 5.85106 0.003767 -0.00137 0.000393 -P 11.71855 11.71855 2.90857 0.000938 0.000938 0.001345 -P 11.70606 2.9326 11.70091 0.003299 -0.000663 0.002731 -P 5.85185 14.63572 5.85106 -0.00137 0.003767 0.000393 -P 5.84688 5.84688 14.6464 -0.001351 -0.001351 0.002757 -P 2.9326 11.70606 11.70091 -0.000663 0.003299 0.002731 -P 11.7144 5.84688 2.91487 0.001351 -0.001351 -0.002757 -P 11.70943 2.92555 5.85106 0.00137 -0.003767 0.000393 -P 5.84688 11.7144 2.91487 -0.001351 0.001351 -0.002757 -P 2.92555 11.70943 5.85106 -0.003767 0.00137 0.000393 -P 5.85185 2.92555 11.71021 -0.00137 -0.003767 -0.000393 -P 2.92555 5.85185 11.71021 -0.003767 -0.00137 -0.000393 -P 5.84272 5.84272 2.90857 -0.000938 -0.000938 0.001345 -P 5.85522 2.9326 5.86037 -0.003299 -0.000663 -0.002731 -P 2.9326 5.85522 5.86037 -0.000663 -0.003299 -0.002731 -P 14.63924 14.63924 8.77994 0.004096 0.004096 -0.003694 -P 14.66061 8.77167 14.66064 0.00199 -0.001637 0.000797 -P 8.77167 14.66061 14.66064 -0.001637 0.00199 0.000797 -P 14.66061 8.7896 2.90064 0.00199 0.001637 -0.000797 -P 14.63924 2.92204 8.78133 0.004096 -0.004096 0.003694 -P 8.7896 14.66061 2.90064 0.001637 0.00199 -0.000797 -P 8.7896 2.90066 14.66064 0.001637 -0.00199 0.000797 -P 2.92204 14.63924 8.78133 -0.004096 0.004096 0.003694 -P 2.90066 8.7896 14.66064 -0.00199 0.001637 0.000797 -P 8.77167 2.90066 2.90064 -0.001637 -0.00199 -0.000797 -P 2.90066 8.77167 2.90064 -0.00199 -0.001637 -0.000797 -P 2.92204 2.92204 8.77994 -0.004096 -0.004096 -0.003694 -P -0.0 11.70674 8.78064 0.0 0.001573 -0.0 -P -0.0 8.78064 11.70673 0.0 -0.0 -0.000685 -P 11.70674 -0.0 8.78064 0.001573 -0.0 -0.0 -P 8.78064 -0.0 11.70673 0.0 -0.0 -0.000685 -P 11.71073 8.78064 0.0 0.002013 -0.0 -0.0 -P 8.78064 11.71073 0.0 0.0 0.002013 -0.0 -P -0.0 8.78064 5.85455 0.0 -0.0 0.000685 -P -0.0 5.85453 8.78064 0.0 -0.001573 -0.0 -P 8.78064 -0.0 5.85455 0.0 -0.0 0.000685 -P 5.85453 -0.0 8.78064 -0.001573 -0.0 -0.0 -P 8.78064 5.85054 0.0 0.0 -0.002013 -0.0 -P 5.85054 8.78064 0.0 -0.002013 -0.0 -0.0 -P 14.63749 14.63749 14.63207 8.8e-5 8.8e-5 -0.002374 -P 14.63585 14.63585 2.9301 -0.000845 -0.000845 0.001544 -P 14.63585 2.92542 14.63118 -0.000845 0.000845 -0.001544 -P 2.92542 14.63585 14.63118 0.000845 -0.000845 -0.001544 -P 14.63749 2.92379 2.92921 8.8e-5 -8.8e-5 0.002374 -P 2.92379 14.63749 2.92921 -8.8e-5 8.8e-5 0.002374 -P 2.92379 2.92379 14.63207 -8.8e-5 -8.8e-5 -0.002374 -P 2.92542 2.92542 2.9301 0.000845 0.000845 0.001544 -P 0.00186 14.63608 11.70491 2.0e-5 0.000504 -0.000275 -P 0.00239 11.71161 14.62927 0.000614 0.00192 -0.001759 -P 14.63608 0.00186 11.70491 0.000504 2.0e-5 -0.000275 -P 14.64421 11.71347 17.55819 -0.001206 0.002112 9.0e-5 -P 11.71161 0.00239 14.62927 0.00192 0.000614 -0.001759 -P 11.71347 14.64421 17.55819 0.002112 -0.001206 9.0e-5 -P 17.55942 14.63608 5.85637 -2.0e-5 0.000504 0.000275 -P 14.63608 17.55942 5.85637 0.000504 -2.0e-5 0.000275 -P 17.55888 5.84966 14.62927 -0.000614 -0.00192 -0.001759 -P 14.64421 5.84781 0.00308 -0.001206 -0.002112 -9.0e-5 -P 17.55888 11.71161 2.932 -0.000614 0.00192 0.001759 -P 5.84966 17.55888 14.62927 -0.00192 -0.000614 -0.001759 -P 5.84781 14.64421 0.00308 -0.002112 -0.001206 -9.0e-5 -P 11.71161 17.55888 2.932 0.00192 -0.000614 0.001759 -P 17.55942 2.9252 11.70491 -2.0e-5 -0.000504 -0.000275 -P 11.71347 2.91707 0.00308 0.002112 0.001206 -9.0e-5 -P 0.00239 5.84966 2.932 0.000614 -0.00192 0.001759 -P 2.9252 17.55942 11.70491 -0.000504 -2.0e-5 -0.000275 -P 0.00186 2.9252 5.85637 2.0e-5 -0.000504 0.000275 -P 2.91707 11.71347 0.00308 0.001206 0.002112 -9.0e-5 -P 5.84966 0.00239 2.932 -0.00192 0.000614 0.001759 -P 2.9252 0.00186 5.85637 -0.000504 2.0e-5 0.000275 -P 5.84781 2.91707 17.55819 -0.002112 0.001206 9.0e-5 -P 2.91707 5.84781 17.55819 0.001206 -0.002112 9.0e-5 -P -0.0 -0.0 8.78064 0.0 -0.0 -0.0 -P -0.0 8.78064 0.0 0.0 -0.0 -0.0 -P 8.78064 -0.0 0.0 0.0 -0.0 -0.0 -P -0.0 -0.0 14.63379 0.0 -0.0 -0.00224 -P -0.0 14.63584 0.0 0.0 0.000545 -0.0 -P 14.63584 -0.0 0.0 0.000545 -0.0 -0.0 -P -0.0 -0.0 2.92748 0.0 -0.0 0.00224 -P -0.0 2.92544 0.0 0.0 -0.000545 -0.0 -P 2.92544 -0.0 0.0 -0.000545 -0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.97795917 stress="-7.46412 0.0 -0.0 0.0 -7.46412 0.0 -0.0 0.0 -6.56277" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 -In 10.30366 10.30366 10.42132 0.005955 0.005955 -0.008918 -In 10.30366 7.25762 7.13995 0.005955 -0.005955 0.008918 -In 7.25762 10.30366 7.13995 -0.005955 0.005955 0.008918 -In 7.25762 7.25762 10.42132 -0.005955 -0.005955 -0.008918 -In 13.162 10.2413 7.32583 -0.007653 -0.000609 -0.00066 -In 13.162 7.31997 10.23545 -0.007653 0.000609 0.00066 -In 10.2413 13.162 7.32583 -0.000609 -0.007653 -0.00066 -In 10.25275 7.30852 13.19927 -0.000984 0.000984 -0.010141 -In 7.31997 13.162 10.23545 0.000609 -0.007653 0.00066 -In 7.30852 10.25275 13.19927 0.000984 -0.000984 -0.010141 -In 10.25275 10.25275 4.36201 -0.000984 -0.000984 0.010141 -In 10.2413 4.39928 10.23545 -0.000609 0.007653 0.00066 -In 4.39928 10.2413 10.23545 0.007653 -0.000609 0.00066 -In 7.30852 7.30852 4.36201 0.000984 0.000984 0.010141 -In 7.31997 4.39928 7.32583 0.000609 0.007653 -0.00066 -In 4.39928 7.31997 7.32583 0.007653 0.000609 -0.00066 -In 13.17831 13.17831 10.24417 0.001497 0.001497 -0.002937 -In 13.21344 10.25305 13.21869 -0.002692 -0.005008 -0.004173 -In 10.25305 13.21344 13.21869 -0.005008 -0.002692 -0.004173 -In 13.21344 7.30823 4.34258 -0.002692 0.005008 0.004173 -In 13.17831 4.38296 7.3171 0.001497 -0.001497 0.002937 -In 7.30823 13.21344 4.34258 0.005008 -0.002692 0.004173 -In 4.38296 13.17831 7.3171 -0.001497 0.001497 0.002937 -In 7.30823 4.34783 13.21869 0.005008 0.002692 -0.004173 -In 4.34783 7.30823 13.21869 0.002692 0.005008 -0.004173 -In 10.25305 4.34783 4.34258 -0.005008 0.002692 0.004173 -In 4.34783 10.25305 4.34258 0.002692 -0.005008 0.004173 -In 4.38296 4.38296 10.24417 -0.001497 -0.001497 -0.002937 -In 16.09644 10.24431 10.24492 0.004596 0.000506 -0.000373 -In 10.24431 16.09644 10.24492 0.000506 0.004596 -0.000373 -In 10.2465 10.2465 16.10135 0.000365 0.000365 0.002918 -In 16.09644 7.31697 7.31636 0.004596 -0.000506 0.000373 -In 13.17146 13.17146 4.39244 0.002044 0.002044 -0.001324 -In 13.17146 4.38982 13.16883 0.002044 -0.002044 0.001324 -In 7.31697 16.09644 7.31636 -0.000506 0.004596 0.000373 -In 7.31478 7.31478 16.10135 -0.000365 -0.000365 0.002918 -In 4.38982 13.17146 13.16883 -0.002044 0.002044 0.001324 -In 10.2465 7.31478 1.45992 0.000365 -0.000365 -0.002918 -In 7.31478 10.2465 1.45992 -0.000365 0.000365 -0.002918 -In 10.24431 1.46484 7.31636 0.000506 -0.004596 0.000373 -In 7.31697 1.46484 10.24492 -0.000506 -0.004596 -0.000373 -In 1.46484 10.24431 7.31636 -0.004596 0.000506 0.000373 -In 1.46484 7.31697 10.24492 -0.004596 -0.000506 -0.000373 -In 4.38982 4.38982 4.39244 -0.002044 -0.002044 -0.001324 -In 16.09666 13.16981 7.31744 0.003296 0.001842 0.002412 -In 13.16981 16.09666 7.31744 0.001842 0.003296 0.002412 -In 16.09641 7.3142 13.166 0.00432 0.002682 0.000938 -In 13.17893 7.31281 16.10807 0.002495 0.000967 0.001675 -In 7.3142 16.09641 13.166 0.002682 0.00432 0.000938 -In 7.31281 13.17893 16.10807 0.000967 0.002495 0.001675 -In 16.09641 10.24707 4.39527 0.00432 -0.002682 -0.000938 -In 16.09666 4.39146 10.24384 0.003296 -0.001842 -0.002412 -In 10.24707 16.09641 4.39527 -0.002682 0.00432 -0.000938 -In 10.24847 4.38234 16.10807 -0.000967 -0.002495 0.001675 -In 4.39146 16.09666 10.24384 -0.001842 0.003296 -0.002412 -In 4.38234 10.24847 16.10807 -0.002495 -0.000967 0.001675 -In 13.17893 10.24847 1.4532 0.002495 -0.000967 -0.001675 -In 10.24847 13.17893 1.4532 -0.000967 0.002495 -0.001675 -In 13.16981 1.46462 10.24384 0.001842 -0.003296 -0.002412 -In 10.24707 1.46487 13.166 -0.002682 -0.00432 0.000938 -In 1.46462 13.16981 10.24384 -0.003296 0.001842 -0.002412 -In 1.46487 10.24707 13.166 -0.00432 -0.002682 0.000938 -In 7.31281 4.38234 1.4532 0.000967 -0.002495 -0.001675 -In 7.3142 1.46487 4.39527 0.002682 -0.00432 -0.000938 -In 4.38234 7.31281 1.4532 -0.002495 0.000967 -0.001675 -In 4.39146 1.46462 7.31744 -0.001842 -0.003296 0.002412 -In 1.46487 7.3142 4.39527 -0.00432 0.002682 -0.000938 -In 1.46462 4.39146 7.31744 -0.003296 -0.001842 0.002412 -In 16.10039 13.17558 13.1683 0.002864 0.002566 0.001119 -In 13.17558 16.10039 13.1683 0.002566 0.002864 0.001119 -In 13.17894 13.17894 16.10306 0.002914 0.002914 0.000311 -In 16.10039 4.3857 4.39298 0.002864 -0.002566 -0.001119 -In 4.3857 16.10039 4.39298 -0.002566 0.002864 -0.001119 -In 4.38233 4.38233 16.10306 -0.002914 -0.002914 0.000311 -In 13.17894 4.38233 1.45821 0.002914 -0.002914 -0.000311 -In 13.17558 1.46088 4.39298 0.002566 -0.002864 -0.001119 -In 4.38233 13.17894 1.45821 -0.002914 0.002914 -0.000311 -In 1.46088 13.17558 4.39298 -0.002864 0.002566 -0.001119 -In 4.3857 1.46088 13.1683 -0.002566 -0.002864 0.001119 -In 1.46088 4.3857 13.1683 -0.002864 -0.002566 0.001119 -In 16.10042 16.10042 10.24428 0.001877 0.001877 0.001784 -In 16.11319 10.25028 16.10424 -0.000458 0.000561 -0.001775 -In 10.25028 16.11319 16.10424 0.000561 -0.000458 -0.001775 -In 16.11319 7.311 1.45703 -0.000458 -0.000561 0.001775 -In 16.10042 1.46085 7.317 0.001877 -0.001877 -0.001784 -In 7.311 16.11319 1.45703 -0.000561 -0.000458 0.001775 -In 1.46085 16.10042 7.317 -0.001877 0.001877 -0.001784 -In 7.311 1.44809 16.10424 -0.000561 0.000458 -0.001775 -In 1.44809 7.311 16.10424 0.000458 -0.000561 -0.001775 -In 10.25028 1.44809 1.45703 0.000561 0.000458 0.001775 -In 1.44809 10.25028 1.45703 0.000458 0.000561 0.001775 -In 1.46085 1.46085 10.24428 -0.001877 -0.001877 0.001784 -In 16.09887 16.09887 4.39167 -0.001333 -0.001333 0.001081 -In 16.09973 4.38637 16.09426 -0.001331 -0.000989 -0.002303 -In 16.09973 13.17491 1.46702 -0.001331 0.000989 0.002303 -In 4.38637 16.09973 16.09426 -0.000989 -0.001331 -0.002303 -In 13.17491 16.09973 1.46702 0.000989 -0.001331 0.002303 -In 16.09887 1.4624 13.16961 -0.001333 0.001333 -0.001081 -In 13.17491 1.46155 16.09426 0.000989 0.001331 -0.002303 -In 1.4624 16.09887 13.16961 0.001333 -0.001333 -0.001081 -In 1.46155 13.17491 16.09426 0.001331 0.000989 -0.002303 -In 4.38637 1.46155 1.46702 -0.000989 0.001331 0.002303 -In 1.46155 4.38637 1.46702 0.001331 -0.000989 0.002303 -In 1.4624 1.4624 4.39167 0.001333 0.001333 0.001081 -In 16.09903 16.09903 16.0981 -0.000887 -0.000887 -0.00251 -In 16.09903 1.46225 1.46318 -0.000887 0.000887 0.00251 -In 1.46225 16.09903 1.46318 0.000887 -0.000887 0.00251 -In 1.46225 1.46225 16.0981 0.000887 0.000887 -0.00251 -P 11.70281 11.70281 8.80329 -0.001717 -0.001717 0.002552 -P 11.76573 8.76897 11.782 -0.002796 0.003869 -0.001592 -P 8.76897 11.76573 11.782 0.003869 -0.002796 -0.001592 -P 11.76573 8.7923 5.77927 -0.002796 -0.003869 0.001592 -P 11.70281 5.85847 8.75799 -0.001717 0.001717 -0.002552 -P 8.7923 11.76573 5.77927 -0.003869 -0.002796 0.001592 -P 8.7923 5.79555 11.782 -0.003869 0.002796 -0.001592 -P 5.85847 11.70281 8.75799 0.001717 -0.001717 -0.002552 -P 5.79555 8.7923 11.782 0.002796 -0.003869 -0.001592 -P 8.76897 5.79555 5.77927 0.003869 0.002796 0.001592 -P 5.79555 8.76897 5.77927 0.002796 0.003869 0.001592 -P 5.85847 5.85847 8.80329 0.001717 0.001717 0.002552 -P 14.63374 8.78064 8.78064 -0.001689 0.0 -0.0 -P 8.78064 14.63374 8.78064 0.0 -0.001689 -0.0 -P 8.78064 8.78064 14.64349 0.0 0.0 0.002198 -P 8.78064 8.78064 2.91778 0.0 0.0 -0.002198 -P 8.78064 2.92754 8.78064 0.0 0.001689 -0.0 -P 2.92754 8.78064 8.78064 0.001689 -0.0 -0.0 -P 14.63599 11.70957 11.71011 0.00258 -8.3e-5 0.002928 -P 11.70957 14.63599 11.71011 -8.3e-5 0.00258 0.002928 -P 11.71446 11.71446 14.6465 0.001571 0.001571 0.00322 -P 14.62893 11.70633 5.86022 0.000328 0.002351 -0.003264 -P 11.70633 14.62893 5.86022 0.002351 0.000328 -0.003264 -P 14.62893 5.85495 11.70105 0.000328 -0.002351 0.003264 -P 11.71864 5.84263 14.65274 0.000403 -0.000403 2.4e-5 -P 5.85495 14.62893 11.70105 -0.002351 0.000328 0.003264 -P 5.84263 11.71864 14.65274 -0.000403 0.000403 2.4e-5 -P 14.63599 5.85171 5.85116 0.00258 8.3e-5 -0.002928 -P 11.71864 11.71864 2.90854 0.000403 0.000403 -2.4e-5 -P 11.70633 2.93234 11.70105 0.002351 -0.000328 0.003264 -P 5.85171 14.63599 5.85116 8.3e-5 0.00258 -0.002928 -P 5.84682 5.84682 14.6465 -0.001571 -0.001571 0.00322 -P 2.93234 11.70633 11.70105 -0.000328 0.002351 0.003264 -P 11.71446 5.84682 2.91478 0.001571 -0.001571 -0.00322 -P 11.70957 2.92528 5.85116 -8.3e-5 -0.00258 -0.002928 -P 5.84682 11.71446 2.91478 -0.001571 0.001571 -0.00322 -P 2.92528 11.70957 5.85116 -0.00258 -8.3e-5 -0.002928 -P 5.85171 2.92528 11.71011 8.3e-5 -0.00258 0.002928 -P 2.92528 5.85171 11.71011 -0.00258 8.3e-5 0.002928 -P 5.84263 5.84263 2.90854 -0.000403 -0.000403 -2.4e-5 -P 5.85495 2.93234 5.86022 -0.002351 -0.000328 -0.003264 -P 2.93234 5.85495 5.86022 -0.000328 -0.002351 -0.003264 -P 14.63998 14.63998 8.7796 0.002315 0.002315 -0.002689 -P 14.66104 8.77135 14.66095 0.003097 -0.000232 0.00236 -P 8.77135 14.66104 14.66095 -0.000232 0.003097 0.00236 -P 14.66104 8.78992 2.90033 0.003097 0.000232 -0.00236 -P 14.63998 2.92129 8.78168 0.002315 -0.002315 0.002689 -P 8.78992 14.66104 2.90033 0.000232 0.003097 -0.00236 -P 8.78992 2.90024 14.66095 0.000232 -0.003097 0.00236 -P 2.92129 14.63998 8.78168 -0.002315 0.002315 0.002689 -P 2.90024 8.78992 14.66095 -0.003097 0.000232 0.00236 -P 8.77135 2.90024 2.90033 -0.000232 -0.003097 -0.00236 -P 2.90024 8.77135 2.90033 -0.003097 -0.000232 -0.00236 -P 2.92129 2.92129 8.7796 -0.002315 -0.002315 -0.002689 -P -0.0 11.70695 8.78064 0.0 -0.000411 -0.0 -P -0.0 8.78064 11.70654 0.0 0.0 0.001521 -P 11.70695 -0.0 8.78064 -0.000411 0.0 -0.0 -P 8.78064 -0.0 11.70654 0.0 0.0 0.001521 -P 11.71098 8.78064 0.0 0.001742 -0.0 -0.0 -P 8.78064 11.71098 0.0 0.0 0.001742 -0.0 -P -0.0 8.78064 5.85474 0.0 0.0 -0.001521 -P -0.0 5.85433 8.78064 0.0 0.000411 -0.0 -P 8.78064 -0.0 5.85474 0.0 0.0 -0.001521 -P 5.85433 -0.0 8.78064 0.000411 0.0 -0.0 -P 8.78064 5.85029 0.0 0.0 -0.001742 -0.0 -P 5.85029 8.78064 0.0 -0.001742 0.0 -0.0 -P 14.63752 14.63752 14.63169 -0.000107 -0.000107 0.00152 -P 14.63585 14.63585 2.93037 -0.000384 -0.000384 -0.001197 -P 14.63585 2.92543 14.63091 -0.000384 0.000384 0.001197 -P 2.92543 14.63585 14.63091 0.000384 -0.000384 0.001197 -P 14.63752 2.92375 2.92959 -0.000107 0.000107 -0.00152 -P 2.92375 14.63752 2.92959 0.000107 -0.000107 -0.00152 -P 2.92375 2.92375 14.63169 0.000107 0.000107 0.00152 -P 2.92543 2.92543 2.93037 0.000384 0.000384 -0.001197 -P 0.00188 14.6361 11.70465 -0.000573 0.000723 0.002884 -P 0.00242 11.71168 14.62899 0.00035 0.002048 0.001761 -P 14.6361 0.00188 11.70465 0.000723 -0.000573 0.002884 -P 14.64416 11.71354 17.55814 0.000723 0.002689 9.8e-5 -P 11.71168 0.00242 14.62899 0.002048 0.00035 0.001761 -P 11.71354 14.64416 17.55814 0.002689 0.000723 9.8e-5 -P 17.5594 14.6361 5.85663 0.000573 0.000723 -0.002884 -P 14.6361 17.5594 5.85663 0.000723 0.000573 -0.002884 -P 17.55886 5.8496 14.62899 -0.00035 -0.002048 0.001761 -P 14.64416 5.84773 0.00314 0.000723 -0.002689 -9.8e-5 -P 17.55886 11.71168 2.93228 -0.00035 0.002048 -0.001761 -P 5.8496 17.55886 14.62899 -0.002048 -0.00035 0.001761 -P 5.84773 14.64416 0.00314 -0.002689 0.000723 -9.8e-5 -P 11.71168 17.55886 2.93228 0.002048 -0.00035 -0.001761 -P 17.5594 2.92517 11.70465 0.000573 -0.000723 0.002884 -P 11.71354 2.91711 0.00314 0.002689 -0.000723 -9.8e-5 -P 0.00242 5.8496 2.93228 0.00035 -0.002048 -0.001761 -P 2.92517 17.5594 11.70465 -0.000723 0.000573 0.002884 -P 0.00188 2.92517 5.85663 -0.000573 -0.000723 -0.002884 -P 2.91711 11.71354 0.00314 -0.000723 0.002689 -9.8e-5 -P 5.8496 0.00242 2.93228 -0.002048 0.00035 -0.001761 -P 2.92517 0.00188 5.85663 -0.000723 -0.000573 -0.002884 -P 5.84773 2.91711 17.55814 -0.002689 -0.000723 9.8e-5 -P 2.91711 5.84773 17.55814 -0.000723 -0.002689 9.8e-5 -P -0.0 -0.0 8.78064 0.0 0.0 -0.0 -P -0.0 8.78064 0.0 0.0 -0.0 -0.0 -P 8.78064 -0.0 0.0 0.0 -0.0 -0.0 -P -0.0 -0.0 14.63344 0.0 -0.0 0.00145 -P -0.0 14.63592 0.0 0.0 0.000219 -0.0 -P 14.63592 -0.0 0.0 0.000219 -0.0 -0.0 -P -0.0 -0.0 2.92784 0.0 0.0 -0.00145 -P -0.0 2.92536 0.0 0.0 -0.000219 -0.0 -P 2.92536 -0.0 0.0 -0.000219 -0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.0210456 stress="-6.73912 0.0 0.0 0.0 -6.73912 -0.0 0.0 -0.0 -8.46405" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -In 10.39191 10.39191 10.15403 0.193309 0.193309 0.237793 -In 10.39191 7.16937 7.40725 0.193309 -0.193309 -0.237793 -In 7.16937 10.39191 7.40725 -0.193309 0.193309 -0.237793 -In 7.16937 7.16937 10.15403 -0.193309 -0.193309 0.237793 -In 13.19374 10.2442 7.30006 -0.005225 -0.007888 -0.004197 -In 13.19374 7.31707 10.26122 -0.005225 0.007888 0.004197 -In 10.2442 13.19374 7.30006 -0.007888 -0.005225 -0.004197 -In 10.22574 7.33553 13.12756 0.007382 -0.007382 -0.00547 -In 7.31707 13.19374 10.26122 0.007888 -0.005225 0.004197 -In 7.33553 10.22574 13.12756 -0.007382 0.007382 -0.00547 -In 10.22574 10.22574 4.43371 0.007382 0.007382 0.00547 -In 10.2442 4.36753 10.26122 -0.007888 0.005225 0.004197 -In 4.36753 10.2442 10.26122 0.005225 -0.007888 0.004197 -In 7.33553 7.33553 4.43371 -0.007382 -0.007382 0.00547 -In 7.31707 4.36753 7.30006 0.007888 0.005225 -0.004197 -In 4.36753 7.31707 7.30006 0.005225 0.007888 -0.004197 -In 13.2429 13.2429 10.26054 0.006227 0.006227 0.020148 -In 13.17875 10.24391 13.16979 -0.005721 -0.006102 -0.004889 -In 10.24391 13.17875 13.16979 -0.006102 -0.005721 -0.004889 -In 13.17875 7.31737 4.39149 -0.005721 0.006102 0.004889 -In 13.2429 4.31837 7.30073 0.006227 -0.006227 -0.020148 -In 7.31737 13.17875 4.39149 0.006102 -0.005721 0.004889 -In 4.31837 13.2429 7.30073 -0.006227 0.006227 -0.020148 -In 7.31737 4.38253 13.16979 0.006102 0.005721 -0.004889 -In 4.38253 7.31737 13.16979 0.005721 0.006102 -0.004889 -In 10.24391 4.38253 4.39149 -0.006102 0.005721 0.004889 -In 4.38253 10.24391 4.39149 0.005721 -0.006102 0.004889 -In 4.31837 4.31837 10.26054 -0.006227 -0.006227 0.020148 -In 16.10084 10.24665 10.2448 -0.001338 -0.001703 0.003959 -In 10.24665 16.10084 10.2448 -0.001703 -0.001338 0.003959 -In 10.24243 10.24243 16.09237 -0.000606 -0.000606 -0.001656 -In 16.10084 7.31462 7.31647 -0.001338 0.001703 -0.003959 -In 13.16954 13.16954 4.38823 -0.001137 -0.001137 -0.001056 -In 13.16954 4.39174 13.17305 -0.001137 0.001137 0.001056 -In 7.31462 16.10084 7.31647 0.001703 -0.001338 -0.003959 -In 7.31885 7.31885 16.09237 0.000606 0.000606 -0.001656 -In 4.39174 13.16954 13.17305 0.001137 -0.001137 0.001056 -In 10.24243 7.31885 1.46891 -0.000606 0.000606 0.001656 -In 7.31885 10.24243 1.46891 0.000606 -0.000606 0.001656 -In 10.24665 1.46044 7.31647 -0.001703 0.001338 -0.003959 -In 7.31462 1.46044 10.2448 0.001703 0.001338 0.003959 -In 1.46044 10.24665 7.31647 0.001338 -0.001703 -0.003959 -In 1.46044 7.31462 10.2448 0.001338 0.001703 0.003959 -In 4.39174 4.39174 4.38823 0.001137 0.001137 -0.001056 -In 16.10596 13.17465 7.31092 -0.0012 -0.002577 -0.001016 -In 13.17465 16.10596 7.31092 -0.002577 -0.0012 -0.001016 -In 16.10858 7.31607 13.18297 -0.00161 0.002798 0.000659 -In 13.1577 7.3198 16.08615 0.000626 -0.00293 -0.000194 -In 7.31607 16.10858 13.18297 0.002798 -0.00161 0.000659 -In 7.3198 13.1577 16.08615 -0.00293 0.000626 -0.000194 -In 16.10858 10.2452 4.3783 -0.00161 -0.002798 -0.000659 -In 16.10596 4.38663 10.25036 -0.0012 0.002577 0.001016 -In 10.2452 16.10858 4.3783 -0.002798 -0.00161 -0.000659 -In 10.24147 4.40358 16.08615 0.00293 -0.000626 -0.000194 -In 4.38663 16.10596 10.25036 0.002577 -0.0012 0.001016 -In 4.40358 10.24147 16.08615 -0.000626 0.00293 -0.000194 -In 13.1577 10.24147 1.47512 0.000626 0.00293 0.000194 -In 10.24147 13.1577 1.47512 0.00293 0.000626 0.000194 -In 13.17465 1.45531 10.25036 -0.002577 0.0012 0.001016 -In 10.2452 1.45269 13.18297 -0.002798 0.00161 0.000659 -In 1.45531 13.17465 10.25036 0.0012 -0.002577 0.001016 -In 1.45269 10.2452 13.18297 0.00161 -0.002798 0.000659 -In 7.3198 4.40358 1.47512 -0.00293 -0.000626 0.000194 -In 7.31607 1.45269 4.3783 0.002798 0.00161 -0.000659 -In 4.40358 7.3198 1.47512 -0.000626 -0.00293 0.000194 -In 4.38663 1.45531 7.31092 0.002577 0.0012 -0.001016 -In 1.45269 7.31607 4.3783 0.00161 0.002798 -0.000659 -In 1.45531 4.38663 7.31092 0.0012 0.002577 -0.001016 -In 16.10305 13.17186 13.18542 -0.004566 -5.3e-5 -0.001854 -In 13.17186 16.10305 13.18542 -5.3e-5 -0.004566 -0.001854 -In 13.16593 13.16593 16.09875 -0.001329 -0.001329 -0.001585 -In 16.10305 4.38942 4.37585 -0.004566 5.3e-5 0.001854 -In 4.38942 16.10305 4.37585 5.3e-5 -0.004566 0.001854 -In 4.39534 4.39534 16.09875 0.001329 0.001329 -0.001585 -In 13.16593 4.39534 1.46253 -0.001329 0.001329 0.001585 -In 13.17186 1.45822 4.37585 -5.3e-5 0.004566 0.001854 -In 4.39534 13.16593 1.46253 0.001329 -0.001329 0.001585 -In 1.45822 13.17186 4.37585 0.004566 -5.3e-5 0.001854 -In 4.38942 1.45822 13.18542 5.3e-5 0.004566 -0.001854 -In 1.45822 4.38942 13.18542 0.004566 5.3e-5 -0.001854 -In 16.11489 16.11489 10.25423 -0.002473 -0.002473 0.012788 -In 16.09082 10.24484 16.10857 0.000183 -0.004055 -0.000692 -In 10.24484 16.09082 16.10857 -0.004055 0.000183 -0.000692 -In 16.09082 7.31644 1.45271 0.000183 0.004055 0.000692 -In 16.11489 1.44639 7.30705 -0.002473 0.002473 -0.012788 -In 7.31644 16.09082 1.45271 0.004055 0.000183 0.000692 -In 1.44639 16.11489 7.30705 0.002473 -0.002473 -0.012788 -In 7.31644 1.47046 16.10857 0.004055 -0.000183 -0.000692 -In 1.47046 7.31644 16.10857 -0.000183 0.004055 -0.000692 -In 10.24484 1.47046 1.45271 -0.004055 -0.000183 0.000692 -In 1.47046 10.24484 1.45271 -0.000183 -0.004055 0.000692 -In 1.44639 1.44639 10.25423 0.002473 0.002473 0.012788 -In 16.09504 16.09504 4.38204 0.001469 0.001469 -0.001321 -In 16.09354 4.39114 16.10368 0.000628 0.000385 0.000927 -In 16.09354 13.17013 1.4576 0.000628 -0.000385 -0.000927 -In 4.39114 16.09354 16.10368 0.000385 0.000628 0.000927 -In 13.17013 16.09354 1.4576 -0.000385 0.000628 -0.000927 -In 16.09504 1.46624 13.17924 0.001469 -0.001469 0.001321 -In 13.17013 1.46773 16.10368 -0.000385 -0.000628 0.000927 -In 1.46624 16.09504 13.17924 -0.001469 0.001469 0.001321 -In 1.46773 13.17013 16.10368 -0.000628 -0.000385 0.000927 -In 4.39114 1.46773 1.4576 0.000385 -0.000628 -0.000927 -In 1.46773 4.39114 1.4576 -0.000628 0.000385 -0.000927 -In 1.46624 1.46624 4.38204 -0.001469 -0.001469 -0.001321 -In 16.09818 16.09818 16.0996 -0.000711 -0.000711 0.000681 -In 16.09818 1.4631 1.46167 -0.000711 0.000711 -0.000681 -In 1.4631 16.09818 1.46167 0.000711 -0.000711 -0.000681 -In 1.4631 1.4631 16.0996 0.000711 0.000711 0.000681 -P 11.8355 11.8355 8.73161 -0.010998 -0.010998 -0.01363 -P 11.70877 8.80707 11.68045 0.008029 0.014462 -0.007388 -P 8.80707 11.70877 11.68045 0.014462 0.008029 -0.007388 -P 11.70877 8.7542 5.88082 0.008029 -0.014462 0.007388 -P 11.8355 5.72578 8.82967 -0.010998 0.010998 0.01363 -P 8.7542 11.70877 5.88082 -0.014462 0.008029 0.007388 -P 8.7542 5.8525 11.68045 -0.014462 -0.008029 -0.007388 -P 5.72578 11.8355 8.82967 0.010998 -0.010998 0.01363 -P 5.8525 8.7542 11.68045 -0.008029 -0.014462 -0.007388 -P 8.80707 5.8525 5.88082 0.014462 -0.008029 0.007388 -P 5.8525 8.80707 5.88082 -0.008029 0.014462 0.007388 -P 5.72578 5.72578 8.73161 0.010998 0.010998 -0.01363 -P 14.64105 8.78064 8.78064 -0.00091 -0.0 -0.0 -P 8.78064 14.64105 8.78064 0.0 -0.00091 -0.0 -P 8.78064 8.78064 14.62384 0.0 -0.0 0.002613 -P 8.78064 8.78064 2.93743 0.0 -0.0 -0.002613 -P 8.78064 2.92022 8.78064 0.0 0.00091 -0.0 -P 2.92022 8.78064 8.78064 0.00091 -0.0 -0.0 -P 14.64548 11.71423 11.71356 -0.000214 0.002845 -0.003983 -P 11.71423 14.64548 11.71356 0.002845 -0.000214 -0.003983 -P 11.7055 11.7055 14.62754 0.001434 0.001434 -0.001201 -P 14.65132 11.71123 5.83789 0.000218 0.004985 0.00202 -P 11.71123 14.65132 5.83789 0.004985 0.000218 0.00202 -P 14.65132 5.85004 11.72339 0.000218 -0.004985 -0.00202 -P 11.69126 5.87002 14.60715 -0.002871 0.002871 -0.000194 -P 5.85004 14.65132 11.72339 -0.004985 0.000218 -0.00202 -P 5.87002 11.69126 14.60715 0.002871 -0.002871 -0.000194 -P 14.64548 5.84705 5.84771 -0.000214 -0.002845 0.003983 -P 11.69126 11.69126 2.95412 -0.002871 -0.002871 0.000194 -P 11.71123 2.90996 11.72339 0.004985 -0.000218 -0.00202 -P 5.84705 14.64548 5.84771 -0.002845 -0.000214 0.003983 -P 5.85578 5.85578 14.62754 -0.001434 -0.001434 -0.001201 -P 2.90996 11.71123 11.72339 -0.000218 0.004985 -0.00202 -P 11.7055 5.85578 2.93374 0.001434 -0.001434 0.001201 -P 11.71423 2.91579 5.84771 0.002845 0.000214 0.003983 -P 5.85578 11.7055 2.93374 -0.001434 0.001434 0.001201 -P 2.91579 11.71423 5.84771 0.000214 0.002845 0.003983 -P 5.84705 2.91579 11.71356 -0.002845 0.000214 -0.003983 -P 2.91579 5.84705 11.71356 0.000214 -0.002845 -0.003983 -P 5.87002 5.87002 2.95412 0.002871 0.002871 0.000194 -P 5.85004 2.90996 5.83789 -0.004985 -0.000218 0.00202 -P 2.90996 5.85004 5.83789 -0.000218 -0.004985 0.00202 -P 14.67654 14.67654 8.76678 -0.003144 -0.003144 -0.007988 -P 14.63797 8.78009 14.63798 0.000362 0.002819 -0.000466 -P 8.78009 14.63797 14.63798 0.002819 0.000362 -0.000466 -P 14.63797 8.78118 2.92329 0.000362 -0.002819 0.000466 -P 14.67654 2.88473 8.7945 -0.003144 0.003144 0.007988 -P 8.78118 14.63797 2.92329 -0.002819 0.000362 0.000466 -P 8.78118 2.9233 14.63798 -0.002819 -0.000362 -0.000466 -P 2.88473 14.67654 8.7945 0.003144 -0.003144 0.007988 -P 2.9233 8.78118 14.63798 -0.000362 -0.002819 -0.000466 -P 8.78009 2.9233 2.92329 0.002819 -0.000362 0.000466 -P 2.9233 8.78009 2.92329 -0.000362 0.002819 0.000466 -P 2.88473 2.88473 8.76678 0.003144 0.003144 -0.007988 -P 0.0 11.71068 8.78064 0.0 0.001669 -0.0 -P 0.0 8.78064 11.71101 0.0 -0.0 -0.00056 -P 11.71068 0.0 8.78064 0.001669 -0.0 -0.0 -P 8.78064 0.0 11.71101 0.0 -0.0 -0.00056 -P 11.70249 8.78064 0.0 -0.000872 -0.0 -0.0 -P 8.78064 11.70249 0.0 0.0 -0.000872 -0.0 -P 0.0 8.78064 5.85026 0.0 -0.0 0.00056 -P 0.0 5.85059 8.78064 0.0 -0.001669 -0.0 -P 8.78064 0.0 5.85026 0.0 -0.0 0.00056 -P 5.85059 0.0 8.78064 -0.001669 -0.0 -0.0 -P 8.78064 5.85879 0.0 0.0 0.000872 -0.0 -P 5.85879 8.78064 0.0 0.000872 -0.0 -0.0 -P 14.63214 14.63214 14.64268 0.000424 0.000424 -0.000118 -P 14.63135 14.63135 2.92125 0.00024 0.00024 0.001248 -P 14.63135 2.92992 14.64002 0.00024 -0.00024 -0.001248 -P 2.92992 14.63135 14.64002 -0.00024 0.00024 -0.001248 -P 14.63214 2.92913 2.9186 0.000424 -0.000424 0.000118 -P 2.92913 14.63214 2.9186 -0.000424 0.000424 0.000118 -P 2.92913 2.92913 14.64268 -0.000424 -0.000424 -0.000118 -P 2.92992 2.92992 2.92125 -0.00024 -0.00024 0.001248 -P 17.55947 14.63648 11.7192 -0.001064 0.003355 -0.001475 -P 17.55733 11.70707 14.6509 0.000521 0.000744 -0.002002 -P 14.63648 17.55947 11.7192 0.003355 -0.001064 -0.001475 -P 14.62197 11.70349 0.00758 -0.001012 -0.000944 0.001751 -P 11.70707 17.55733 14.6509 0.000744 0.000521 -0.002002 -P 11.70349 14.62197 0.00758 -0.000944 -0.001012 0.001751 -P 0.00181 14.63648 5.84207 0.001064 0.003355 0.001475 -P 14.63648 0.00181 5.84207 0.003355 0.001064 0.001475 -P 0.00394 5.8542 14.6509 -0.000521 -0.000744 -0.002002 -P 14.62197 5.85779 17.5537 -0.001012 0.000944 -0.001751 -P 0.00394 11.70707 2.91037 -0.000521 0.000744 0.002002 -P 5.8542 0.00394 14.6509 -0.000744 -0.000521 -0.002002 -P 5.85779 14.62197 17.5537 0.000944 -0.001012 -0.001751 -P 11.70707 0.00394 2.91037 0.000744 -0.000521 0.002002 -P 0.00181 2.92479 11.7192 0.001064 -0.003355 -0.001475 -P 11.70349 2.9393 17.5537 -0.000944 0.001012 -0.001751 -P 17.55733 5.8542 2.91037 0.000521 -0.000744 0.002002 -P 2.92479 0.00181 11.7192 -0.003355 0.001064 -0.001475 -P 17.55947 2.92479 5.84207 -0.001064 -0.003355 0.001475 -P 2.9393 11.70349 17.5537 0.001012 -0.000944 -0.001751 -P 5.8542 17.55733 2.91037 -0.000744 0.000521 0.002002 -P 2.92479 17.55947 5.84207 -0.003355 -0.001064 0.001475 -P 5.85779 2.9393 0.00758 0.000944 0.001012 0.001751 -P 2.9393 5.85779 0.00758 0.001012 0.000944 0.001751 -P 0.0 0.0 8.78064 0.0 -0.0 -0.0 -P 0.0 8.78064 0.0 0.0 -0.0 -0.0 -P 8.78064 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 14.63758 0.0 -0.0 -0.000847 -P 0.0 14.63374 0.0 0.0 0.000926 -0.0 -P 14.63374 0.0 0.0 0.000926 -0.0 -0.0 -P 0.0 0.0 2.92369 0.0 -0.0 0.000847 -P 0.0 2.92753 0.0 0.0 -0.000926 -0.0 -P 2.92753 0.0 0.0 -0.000926 -0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.03964011 stress="-6.75556 0.0 0.0 0.0 -6.75556 0.0 0.0 0.0 -8.42411" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 -In 10.40123 10.40123 10.1655 0.097902 0.097902 0.148196 -In 10.40123 7.16004 7.39578 0.097902 -0.097902 -0.148196 -In 7.16004 10.40123 7.39578 -0.097902 0.097902 -0.148196 -In 7.16004 7.16004 10.1655 -0.097902 -0.097902 0.148196 -In 13.19349 10.24382 7.29985 0.00051 -0.007985 0.000844 -In 13.19349 7.31745 10.26142 0.00051 0.007985 -0.000844 -In 10.24382 13.19349 7.29985 -0.007985 0.00051 0.000844 -In 10.2261 7.33517 13.1273 0.001109 -0.001109 -0.002848 -In 7.31745 13.19349 10.26142 0.007985 0.00051 -0.000844 -In 7.33517 10.2261 13.1273 -0.001109 0.001109 -0.002848 -In 10.2261 10.2261 4.43398 0.001109 0.001109 0.002848 -In 10.24382 4.36779 10.26142 -0.007985 -0.00051 -0.000844 -In 4.36779 10.24382 10.26142 -0.00051 -0.007985 -0.000844 -In 7.33517 7.33517 4.43398 -0.001109 -0.001109 0.002848 -In 7.31745 4.36779 7.29985 0.007985 -0.00051 0.000844 -In 4.36779 7.31745 7.29985 -0.00051 0.007985 0.000844 -In 13.2432 13.2432 10.26151 0.00409 0.00409 0.001759 -In 13.17847 10.24361 13.16955 0.000934 -0.004676 0.001919 -In 10.24361 13.17847 13.16955 -0.004676 0.000934 0.001919 -In 13.17847 7.31766 4.39173 0.000934 0.004676 -0.001919 -In 13.2432 4.31807 7.29976 0.00409 -0.00409 -0.001759 -In 7.31766 13.17847 4.39173 0.004676 0.000934 -0.001919 -In 4.31807 13.2432 7.29976 -0.00409 0.00409 -0.001759 -In 7.31766 4.3828 13.16955 0.004676 -0.000934 0.001919 -In 4.3828 7.31766 13.16955 -0.000934 0.004676 0.001919 -In 10.24361 4.3828 4.39173 -0.004676 -0.000934 -0.001919 -In 4.3828 10.24361 4.39173 -0.000934 -0.004676 -0.001919 -In 4.31807 4.31807 10.26151 -0.00409 -0.00409 0.001759 -In 16.10077 10.24657 10.24499 -0.000104 -0.000323 0.00123 -In 10.24657 16.10077 10.24499 -0.000323 -0.000104 0.00123 -In 10.2424 10.2424 16.09229 0.00054 0.00054 -0.000864 -In 16.10077 7.31471 7.31628 -0.000104 0.000323 -0.00123 -In 13.16948 13.16948 4.38818 -9.0e-6 -9.0e-6 -0.001915 -In 13.16948 4.39179 13.1731 -9.0e-6 9.0e-6 0.001915 -In 7.31471 16.10077 7.31628 0.000323 -0.000104 -0.00123 -In 7.31888 7.31888 16.09229 -0.00054 -0.00054 -0.000864 -In 4.39179 13.16948 13.1731 9.0e-6 -9.0e-6 0.001915 -In 10.2424 7.31888 1.46899 0.00054 -0.00054 0.000864 -In 7.31888 10.2424 1.46899 -0.00054 0.00054 0.000864 -In 10.24657 1.4605 7.31628 -0.000323 0.000104 -0.00123 -In 7.31471 1.4605 10.24499 0.000323 0.000104 0.00123 -In 1.4605 10.24657 7.31628 0.000104 -0.000323 -0.00123 -In 1.4605 7.31471 10.24499 0.000104 0.000323 0.00123 -In 4.39179 4.39179 4.38818 9.0e-6 9.0e-6 -0.001915 -In 16.1059 13.17452 7.31087 0.00048 0.000122 0.000591 -In 13.17452 16.1059 7.31087 0.000122 0.00048 0.000591 -In 16.10851 7.31621 13.18301 -0.001817 0.001674 0.001129 -In 13.15773 7.31966 16.08614 0.001577 -9.0e-6 -0.000126 -In 7.31621 16.10851 13.18301 0.001674 -0.001817 0.001129 -In 7.31966 13.15773 16.08614 -9.0e-6 0.001577 -0.000126 -In 16.10851 10.24507 4.37827 -0.001817 -0.001674 -0.001129 -In 16.1059 4.38675 10.25041 0.00048 -0.000122 -0.000591 -In 10.24507 16.10851 4.37827 -0.001674 -0.001817 -0.001129 -In 10.24162 4.40355 16.08614 9.0e-6 -0.001577 -0.000126 -In 4.38675 16.1059 10.25041 -0.000122 0.00048 -0.000591 -In 4.40355 10.24162 16.08614 -0.001577 9.0e-6 -0.000126 -In 13.15773 10.24162 1.47513 0.001577 9.0e-6 0.000126 -In 10.24162 13.15773 1.47513 9.0e-6 0.001577 0.000126 -In 13.17452 1.45537 10.25041 0.000122 -0.00048 -0.000591 -In 10.24507 1.45277 13.18301 -0.001674 0.001817 0.001129 -In 1.45537 13.17452 10.25041 -0.00048 0.000122 -0.000591 -In 1.45277 10.24507 13.18301 0.001817 -0.001674 0.001129 -In 7.31966 4.40355 1.47513 -9.0e-6 -0.001577 0.000126 -In 7.31621 1.45277 4.37827 0.001674 0.001817 -0.001129 -In 4.40355 7.31966 1.47513 -0.001577 -9.0e-6 0.000126 -In 4.38675 1.45537 7.31087 -0.000122 -0.00048 0.000591 -In 1.45277 7.31621 4.37827 0.001817 0.001674 -0.001129 -In 1.45537 4.38675 7.31087 -0.00048 -0.000122 0.000591 -In 16.10283 13.17185 13.18533 -0.001874 0.000865 -0.000915 -In 13.17185 16.10283 13.18533 0.000865 -0.001874 -0.000915 -In 13.16587 13.16587 16.09867 -0.000405 -0.000405 -0.000458 -In 16.10283 4.38942 4.37594 -0.001874 -0.000865 0.000915 -In 4.38942 16.10283 4.37594 -0.000865 -0.001874 0.000915 -In 4.39541 4.39541 16.09867 0.000405 0.000405 -0.000458 -In 13.16587 4.39541 1.4626 -0.000405 0.000405 0.000458 -In 13.17185 1.45844 4.37594 0.000865 0.001874 0.000915 -In 4.39541 13.16587 1.4626 0.000405 -0.000405 0.000458 -In 1.45844 13.17185 4.37594 0.001874 0.000865 0.000915 -In 4.38942 1.45844 13.18533 -0.000865 0.001874 -0.000915 -In 1.45844 4.38942 13.18533 0.001874 -0.000865 -0.000915 -In 16.11477 16.11477 10.25484 -0.001705 -0.001705 0.002267 -In 16.09083 10.24464 16.10853 0.000677 -0.00325 -0.000243 -In 10.24464 16.09083 16.10853 -0.00325 0.000677 -0.000243 -In 16.09083 7.31663 1.45274 0.000677 0.00325 0.000243 -In 16.11477 1.44651 7.30643 -0.001705 0.001705 -0.002267 -In 7.31663 16.09083 1.45274 0.00325 0.000677 0.000243 -In 1.44651 16.11477 7.30643 0.001705 -0.001705 -0.002267 -In 7.31663 1.47045 16.10853 0.00325 -0.000677 -0.000243 -In 1.47045 7.31663 16.10853 -0.000677 0.00325 -0.000243 -In 10.24464 1.47045 1.45274 -0.00325 -0.000677 0.000243 -In 1.47045 10.24464 1.45274 -0.000677 -0.00325 0.000243 -In 1.44651 1.44651 10.25484 0.001705 0.001705 0.002267 -In 16.09511 16.09511 4.38197 0.000983 0.000983 -0.000846 -In 16.09357 4.39116 16.10372 0.000394 0.000126 0.000203 -In 16.09357 13.17011 1.45755 0.000394 -0.000126 -0.000203 -In 4.39116 16.09357 16.10372 0.000126 0.000394 0.000203 -In 13.17011 16.09357 1.45755 -0.000126 0.000394 -0.000203 -In 16.09511 1.46617 13.1793 0.000983 -0.000983 0.000846 -In 13.17011 1.4677 16.10372 -0.000126 -0.000394 0.000203 -In 1.46617 16.09511 13.1793 -0.000983 0.000983 0.000846 -In 1.4677 13.17011 16.10372 -0.000394 -0.000126 0.000203 -In 4.39116 1.4677 1.45755 0.000126 -0.000394 -0.000203 -In 1.4677 4.39116 1.45755 -0.000394 0.000126 -0.000203 -In 1.46617 1.46617 4.38197 -0.000983 -0.000983 -0.000846 -In 16.09814 16.09814 16.09964 -0.000203 -0.000203 0.000168 -In 16.09814 1.46313 1.46164 -0.000203 0.000203 -0.000168 -In 1.46313 16.09814 1.46164 0.000203 -0.000203 -0.000168 -In 1.46313 1.46313 16.09964 0.000203 0.000203 0.000168 -P 11.83497 11.83497 8.73095 0.017429 0.017429 -0.017523 -P 11.70916 8.80777 11.6801 0.017738 -0.001575 0.014159 -P 8.80777 11.70916 11.6801 -0.001575 0.017738 0.014159 -P 11.70916 8.75351 5.88118 0.017738 0.001575 -0.014159 -P 11.83497 5.72631 8.83033 0.017429 -0.017429 0.017523 -P 8.75351 11.70916 5.88118 0.001575 0.017738 -0.014159 -P 8.75351 5.85212 11.6801 0.001575 -0.017738 0.014159 -P 5.72631 11.83497 8.83033 -0.017429 0.017429 0.017523 -P 5.85212 8.75351 11.6801 -0.017738 0.001575 0.014159 -P 8.80777 5.85212 5.88118 -0.001575 -0.017738 -0.014159 -P 5.85212 8.80777 5.88118 -0.017738 -0.001575 -0.014159 -P 5.72631 5.72631 8.73095 -0.017429 -0.017429 -0.017523 -P 14.64101 8.78064 8.78064 -0.001361 0.0 -0.0 -P 8.78064 14.64101 8.78064 0.0 -0.001361 -0.0 -P 8.78064 8.78064 14.62397 0.0 0.0 -0.004846 -P 8.78064 8.78064 2.93731 0.0 0.0 0.004846 -P 8.78064 2.92027 8.78064 0.0 0.001361 -0.0 -P 2.92027 8.78064 8.78064 0.001361 0.0 -0.0 -P 14.64547 11.71436 11.71337 -0.001056 -0.001395 -0.000452 -P 11.71436 14.64547 11.71337 -0.001395 -0.001056 -0.000452 -P 11.70557 11.70557 14.62748 0.000174 0.000174 -0.002848 -P 14.65133 11.71147 5.83798 -0.003414 -0.000139 0.00126 -P 11.71147 14.65133 5.83798 -0.000139 -0.003414 0.00126 -P 14.65133 5.8498 11.72329 -0.003414 0.000139 -0.00126 -P 11.69112 5.87016 14.60714 -0.001687 0.001687 -0.00265 -P 5.8498 14.65133 11.72329 0.000139 -0.003414 -0.00126 -P 5.87016 11.69112 14.60714 0.001687 -0.001687 -0.00265 -P 14.64547 5.84691 5.8479 -0.001056 0.001395 0.000452 -P 11.69112 11.69112 2.95413 -0.001687 -0.001687 0.00265 -P 11.71147 2.90995 11.72329 -0.000139 0.003414 -0.00126 -P 5.84691 14.64547 5.8479 0.001395 -0.001056 0.000452 -P 5.85571 5.85571 14.62748 -0.000174 -0.000174 -0.002848 -P 2.90995 11.71147 11.72329 0.003414 -0.000139 -0.00126 -P 11.70557 5.85571 2.9338 0.000174 -0.000174 0.002848 -P 11.71436 2.9158 5.8479 -0.001395 0.001056 0.000452 -P 5.85571 11.70557 2.9338 -0.000174 0.000174 0.002848 -P 2.9158 11.71436 5.8479 0.001056 -0.001395 0.000452 -P 5.84691 2.9158 11.71337 0.001395 0.001056 -0.000452 -P 2.9158 5.84691 11.71337 0.001056 0.001395 -0.000452 -P 5.87016 5.87016 2.95413 0.001687 0.001687 0.00265 -P 5.8498 2.90995 5.83798 0.000139 0.003414 0.00126 -P 2.90995 5.8498 5.83798 0.003414 0.000139 0.00126 -P 14.67639 14.67639 8.76639 -0.000679 -0.000679 -0.002171 -P 14.63799 8.78023 14.63796 -0.000205 0.002292 0.00012 -P 8.78023 14.63799 14.63796 0.002292 -0.000205 0.00012 -P 14.63799 8.78105 2.92332 -0.000205 -0.002292 -0.00012 -P 14.67639 2.88488 8.79488 -0.000679 0.000679 0.002171 -P 8.78105 14.63799 2.92332 -0.002292 -0.000205 -0.00012 -P 8.78105 2.92329 14.63796 -0.002292 0.000205 0.00012 -P 2.88488 14.67639 8.79488 0.000679 -0.000679 0.002171 -P 2.92329 8.78105 14.63796 0.000205 -0.002292 0.00012 -P 8.78023 2.92329 2.92332 0.002292 0.000205 -0.00012 -P 2.92329 8.78023 2.92332 0.000205 0.002292 -0.00012 -P 2.88488 2.88488 8.76639 0.000679 0.000679 -0.002171 -P 0.0 11.71076 8.78064 0.0 -0.001027 -0.0 -P 0.0 8.78064 11.71099 0.0 0.0 4.3e-5 -P 11.71076 -0.0 8.78064 -0.001027 0.0 -0.0 -P 8.78064 -0.0 11.71099 0.0 0.0 4.3e-5 -P 11.70244 8.78064 -0.0 -0.00049 0.0 -0.0 -P 8.78064 11.70244 -0.0 0.0 -0.00049 -0.0 -P 0.0 8.78064 5.85029 0.0 0.0 -4.3e-5 -P 0.0 5.85051 8.78064 0.0 0.001027 -0.0 -P 8.78064 -0.0 5.85029 0.0 0.0 -4.3e-5 -P 5.85051 -0.0 8.78064 0.001027 0.0 -0.0 -P 8.78064 5.85883 -0.0 0.0 0.00049 -0.0 -P 5.85883 8.78064 -0.0 0.00049 0.0 -0.0 -P 14.63216 14.63216 14.64267 -0.000295 -0.000295 0.000272 -P 14.63136 14.63136 2.92131 -4.1e-5 -4.1e-5 0.000639 -P 14.63136 2.92991 14.63996 -4.1e-5 4.1e-5 -0.000639 -P 2.92991 14.63136 14.63996 4.1e-5 -4.1e-5 -0.000639 -P 14.63216 2.92911 2.9186 -0.000295 0.000295 -0.000272 -P 2.92911 14.63216 2.9186 0.000295 -0.000295 -0.000272 -P 2.92911 2.92911 14.64267 0.000295 0.000295 0.000272 -P 2.92991 2.92991 2.92131 4.1e-5 4.1e-5 0.000639 -P 17.55942 14.63664 11.71913 0.000283 -0.000462 0.000918 -P 17.55736 11.70711 14.6508 -0.000467 0.000316 -0.002109 -P 14.63664 17.55942 11.71913 -0.000462 0.000283 0.000918 -P 14.62192 11.70344 0.00766 -0.000574 -0.000345 0.000325 -P 11.70711 17.55736 14.6508 0.000316 -0.000467 -0.002109 -P 11.70344 14.62192 0.00766 -0.000345 -0.000574 0.000325 -P 0.00186 14.63664 5.84214 -0.000283 -0.000462 -0.000918 -P 14.63664 0.00186 5.84214 -0.000462 -0.000283 -0.000918 -P 0.00392 5.85417 14.6508 0.000467 -0.000316 -0.002109 -P 14.62192 5.85783 17.55361 -0.000574 0.000345 -0.000325 -P 0.00392 11.70711 2.91047 0.000467 0.000316 0.002109 -P 5.85417 0.00392 14.6508 -0.000316 0.000467 -0.002109 -P 5.85783 14.62192 17.55361 0.000345 -0.000574 -0.000325 -P 11.70711 0.00392 2.91047 0.000316 0.000467 0.002109 -P 0.00186 2.92463 11.71913 -0.000283 0.000462 0.000918 -P 11.70344 2.93935 17.55361 -0.000345 0.000574 -0.000325 -P 17.55736 5.85417 2.91047 -0.000467 -0.000316 0.002109 -P 2.92463 0.00186 11.71913 0.000462 -0.000283 0.000918 -P 17.55942 2.92463 5.84214 0.000283 0.000462 -0.000918 -P 2.93935 11.70344 17.55361 0.000574 -0.000345 -0.000325 -P 5.85417 17.55736 2.91047 -0.000316 -0.000467 0.002109 -P 2.92463 17.55942 5.84214 0.000462 0.000283 -0.000918 -P 5.85783 2.93935 0.00766 0.000345 0.000574 0.000325 -P 2.93935 5.85783 0.00766 0.000574 0.000345 0.000325 -P 0.0 -0.0 8.78064 0.0 0.0 -0.0 -P 0.0 8.78064 -0.0 0.0 0.0 -0.0 -P 8.78064 -0.0 -0.0 0.0 0.0 -0.0 -P 0.0 -0.0 14.63754 0.0 0.0 0.000747 -P 0.0 14.63379 -0.0 0.0 0.000413 -0.0 -P 14.63379 -0.0 -0.0 0.000413 0.0 -0.0 -P 0.0 -0.0 2.92373 0.0 0.0 -0.000747 -P 0.0 2.92749 -0.0 0.0 -0.000413 -0.0 -P 2.92749 -0.0 -0.0 -0.000413 0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04662704 stress="-6.77159 0.0 -0.0 0.0 -6.77159 -0.0 -0.0 -0.0 -8.37724" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 0.0 -0.0 -In 10.41252 10.41252 10.17938 -0.010935 -0.010935 0.045974 -In 10.41252 7.14876 7.38189 -0.010935 0.010935 -0.045974 -In 7.14876 10.41252 7.38189 0.010935 -0.010935 -0.045974 -In 7.14876 7.14876 10.17938 0.010935 0.010935 0.045974 -In 13.19318 10.24336 7.29961 0.007554 -0.007821 0.007161 -In 13.19318 7.31791 10.26167 0.007554 0.007821 -0.007161 -In 10.24336 13.19318 7.29961 -0.007821 0.007554 0.007161 -In 10.22653 7.33474 13.12698 -0.006816 0.006816 0.000391 -In 7.31791 13.19318 10.26167 0.007821 0.007554 -0.007161 -In 7.33474 10.22653 13.12698 0.006816 -0.006816 0.000391 -In 10.22653 10.22653 4.4343 -0.006816 -0.006816 -0.000391 -In 10.24336 4.36809 10.26167 -0.007821 -0.007554 -0.007161 -In 4.36809 10.24336 10.26167 -0.007554 -0.007821 -0.007161 -In 7.33474 7.33474 4.4343 0.006816 0.006816 -0.000391 -In 7.31791 4.36809 7.29961 0.007821 -0.007554 0.007161 -In 4.36809 7.31791 7.29961 -0.007554 0.007821 0.007161 -In 13.24357 13.24357 10.26269 0.001775 0.001775 -0.020231 -In 13.17814 10.24326 13.16926 0.009083 -0.003083 0.010221 -In 10.24326 13.17814 13.16926 -0.003083 0.009083 0.010221 -In 13.17814 7.31802 4.39201 0.009083 0.003083 -0.010221 -In 13.24357 4.31771 7.29859 0.001775 -0.001775 0.020231 -In 7.31802 13.17814 4.39201 0.003083 0.009083 -0.010221 -In 4.31771 13.24357 7.29859 -0.001775 0.001775 0.020231 -In 7.31802 4.38314 13.16926 0.003083 -0.009083 0.010221 -In 4.38314 7.31802 13.16926 -0.009083 0.003083 0.010221 -In 10.24326 4.38314 4.39201 -0.003083 -0.009083 -0.010221 -In 4.38314 10.24326 4.39201 -0.009083 -0.003083 -0.010221 -In 4.31771 4.31771 10.26269 -0.001775 -0.001775 -0.020231 -In 16.1007 10.24647 10.24523 0.001365 0.001315 -0.002178 -In 10.24647 16.1007 10.24523 0.001315 0.001365 -0.002178 -In 10.24236 10.24236 16.09219 0.001886 0.001886 4.7e-5 -In 16.1007 7.31481 7.31605 0.001365 -0.001315 0.002178 -In 13.16942 13.16942 4.38811 0.001374 0.001374 -0.003023 -In 13.16942 4.39186 13.17316 0.001374 -0.001374 0.003023 -In 7.31481 16.1007 7.31605 -0.001315 0.001365 0.002178 -In 7.31891 7.31891 16.09219 -0.001886 -0.001886 4.7e-5 -In 4.39186 13.16942 13.17316 -0.001374 0.001374 0.003023 -In 10.24236 7.31891 1.46908 0.001886 -0.001886 -4.7e-5 -In 7.31891 10.24236 1.46908 -0.001886 0.001886 -4.7e-5 -In 10.24647 1.46058 7.31605 0.001315 -0.001365 0.002178 -In 7.31481 1.46058 10.24523 -0.001315 -0.001365 -0.002178 -In 1.46058 10.24647 7.31605 -0.001365 0.001315 0.002178 -In 1.46058 7.31481 10.24523 -0.001365 -0.001315 -0.002178 -In 4.39186 4.39186 4.38811 -0.001374 -0.001374 -0.003023 -In 16.10583 13.17437 7.31081 0.00252 0.003435 0.002544 -In 13.17437 16.10583 7.31081 0.003435 0.00252 0.002544 -In 16.10841 7.31637 13.18304 -0.002056 0.000309 0.001717 -In 13.15777 7.31949 16.08613 0.002785 0.003577 -4.6e-5 -In 7.31637 16.10841 13.18304 0.000309 -0.002056 0.001717 -In 7.31949 13.15777 16.08613 0.003577 0.002785 -4.6e-5 -In 16.10841 10.24491 4.37823 -0.002056 -0.000309 -0.001717 -In 16.10583 4.3869 10.25046 0.00252 -0.003435 -0.002544 -In 10.24491 16.10841 4.37823 -0.000309 -0.002056 -0.001717 -In 10.24179 4.40351 16.08613 -0.003577 -0.002785 -4.6e-5 -In 4.3869 16.10583 10.25046 -0.003435 0.00252 -0.002544 -In 4.40351 10.24179 16.08613 -0.002785 -0.003577 -4.6e-5 -In 13.15777 10.24179 1.47515 0.002785 -0.003577 4.6e-5 -In 10.24179 13.15777 1.47515 -0.003577 0.002785 4.6e-5 -In 13.17437 1.45544 10.25046 0.003435 -0.00252 -0.002544 -In 10.24491 1.45286 13.18304 -0.000309 0.002056 0.001717 -In 1.45544 13.17437 10.25046 -0.00252 0.003435 -0.002544 -In 1.45286 10.24491 13.18304 0.002056 -0.000309 0.001717 -In 7.31949 4.40351 1.47515 0.003577 -0.002785 4.6e-5 -In 7.31637 1.45286 4.37823 0.000309 0.002056 -0.001717 -In 4.40351 7.31949 1.47515 -0.002785 0.003577 4.6e-5 -In 4.3869 1.45544 7.31081 -0.003435 -0.00252 0.002544 -In 1.45286 7.31637 4.37823 0.002056 0.000309 -0.001717 -In 1.45544 4.3869 7.31081 -0.00252 -0.003435 0.002544 -In 16.10257 13.17185 13.18522 0.001375 0.001969 0.000203 -In 13.17185 16.10257 13.18522 0.001969 0.001375 0.000203 -In 13.16579 13.16579 16.09858 0.000673 0.000673 0.000873 -In 16.10257 4.38943 4.37605 0.001375 -0.001969 -0.000203 -In 4.38943 16.10257 4.37605 -0.001969 0.001375 -0.000203 -In 4.39549 4.39549 16.09858 -0.000673 -0.000673 0.000873 -In 13.16579 4.39549 1.46269 0.000673 -0.000673 -0.000873 -In 13.17185 1.45871 4.37605 0.001969 -0.001375 -0.000203 -In 4.39549 13.16579 1.46269 -0.000673 0.000673 -0.000873 -In 1.45871 13.17185 4.37605 -0.001375 0.001969 -0.000203 -In 4.38943 1.45871 13.18522 -0.001969 -0.001375 0.000203 -In 1.45871 4.38943 13.18522 -0.001375 -0.001969 0.000203 -In 16.11462 16.11462 10.25559 -0.000699 -0.000699 -0.010609 -In 16.09084 10.2444 16.10849 0.001231 -0.002136 0.000227 -In 10.2444 16.09084 16.10849 -0.002136 0.001231 0.000227 -In 16.09084 7.31687 1.45278 0.001231 0.002136 -0.000227 -In 16.11462 1.44665 7.30569 -0.000699 0.000699 0.010609 -In 7.31687 16.09084 1.45278 0.002136 0.001231 -0.000227 -In 1.44665 16.11462 7.30569 0.000699 -0.000699 0.010609 -In 7.31687 1.47044 16.10849 0.002136 -0.001231 0.000227 -In 1.47044 7.31687 16.10849 -0.001231 0.002136 0.000227 -In 10.2444 1.47044 1.45278 -0.002136 -0.001231 -0.000227 -In 1.47044 10.2444 1.45278 -0.001231 -0.002136 -0.000227 -In 1.44665 1.44665 10.25559 0.000699 0.000699 -0.010609 -In 16.0952 16.0952 4.3819 0.00041 0.00041 -0.000237 -In 16.09361 4.39118 16.10377 0.000105 -0.000165 -0.000686 -In 16.09361 13.17009 1.4575 0.000105 0.000165 0.000686 -In 4.39118 16.09361 16.10377 -0.000165 0.000105 -0.000686 -In 13.17009 16.09361 1.4575 0.000165 0.000105 0.000686 -In 16.0952 1.46608 13.17938 0.00041 -0.00041 0.000237 -In 13.17009 1.46767 16.10377 0.000165 -0.000105 -0.000686 -In 1.46608 16.0952 13.17938 -0.00041 0.00041 0.000237 -In 1.46767 13.17009 16.10377 -0.000105 0.000165 -0.000686 -In 4.39118 1.46767 1.4575 -0.000165 -0.000105 0.000686 -In 1.46767 4.39118 1.4575 -0.000105 -0.000165 0.000686 -In 1.46608 1.46608 4.3819 -0.00041 -0.00041 -0.000237 -In 16.0981 16.0981 16.09968 0.000431 0.000431 -0.000409 -In 16.0981 1.46317 1.4616 0.000431 -0.000431 0.000409 -In 1.46317 16.0981 1.4616 -0.000431 0.000431 0.000409 -In 1.46317 1.46317 16.09968 -0.000431 -0.000431 -0.000409 -P 11.83433 11.83433 8.73015 0.050994 0.050994 -0.022504 -P 11.70963 8.80861 11.67967 0.029815 -0.021361 0.040351 -P 8.80861 11.70963 11.67967 -0.021361 0.029815 0.040351 -P 11.70963 8.75266 5.88161 0.029815 0.021361 -0.040351 -P 11.83433 5.72695 8.83112 0.050994 -0.050994 0.022504 -P 8.75266 11.70963 5.88161 0.021361 0.029815 -0.040351 -P 8.75266 5.85165 11.67967 0.021361 -0.029815 0.040351 -P 5.72695 11.83433 8.83112 -0.050994 0.050994 0.022504 -P 5.85165 8.75266 11.67967 -0.029815 0.021361 0.040351 -P 8.80861 5.85165 5.88161 -0.021361 -0.029815 -0.040351 -P 5.85165 8.80861 5.88161 -0.029815 -0.021361 -0.040351 -P 5.72695 5.72695 8.73015 -0.050994 -0.050994 -0.022504 -P 14.64096 8.78064 8.78064 -0.001877 0.0 -0.0 -P 8.78064 14.64096 8.78064 0.0 -0.001877 -0.0 -P 8.78064 8.78064 14.62412 0.0 0.0 -0.01381 -P 8.78064 8.78064 2.93715 0.0 0.0 0.01381 -P 8.78064 2.92032 8.78064 0.0 0.001877 -0.0 -P 2.92032 8.78064 8.78064 0.001877 0.0 -0.0 -P 14.64546 11.71453 11.71314 -0.002072 -0.006523 0.003828 -P 11.71453 14.64546 11.71314 -0.006523 -0.002072 0.003828 -P 11.70565 11.70565 14.62741 -0.001329 -0.001329 -0.004837 -P 14.65134 11.71176 5.8381 -0.007787 -0.006288 0.000323 -P 11.71176 14.65134 5.8381 -0.006288 -0.007787 0.000323 -P 14.65134 5.84951 11.72317 -0.007787 0.006288 -0.000323 -P 11.69095 5.87032 14.60713 -0.0002 0.0002 -0.005599 -P 5.84951 14.65134 11.72317 0.006288 -0.007787 -0.000323 -P 5.87032 11.69095 14.60713 0.0002 -0.0002 -0.005599 -P 14.64546 5.84674 5.84813 -0.002072 0.006523 -0.003828 -P 11.69095 11.69095 2.95414 -0.0002 -0.0002 0.005599 -P 11.71176 2.90994 11.72317 -0.006288 0.007787 -0.000323 -P 5.84674 14.64546 5.84813 0.006523 -0.002072 -0.003828 -P 5.85562 5.85562 14.62741 0.001329 0.001329 -0.004837 -P 2.90994 11.71176 11.72317 0.007787 -0.006288 -0.000323 -P 11.70565 5.85562 2.93387 -0.001329 0.001329 0.004837 -P 11.71453 2.91582 5.84813 -0.006523 0.002072 -0.003828 -P 5.85562 11.70565 2.93387 0.001329 -0.001329 0.004837 -P 2.91582 11.71453 5.84813 0.002072 -0.006523 -0.003828 -P 5.84674 2.91582 11.71314 0.006523 0.002072 0.003828 -P 2.91582 5.84674 11.71314 0.002072 0.006523 0.003828 -P 5.87032 5.87032 2.95414 0.0002 0.0002 0.005599 -P 5.84951 2.90994 5.8381 0.006288 0.007787 0.000323 -P 2.90994 5.84951 5.8381 0.007787 0.006288 0.000323 -P 14.67621 14.67621 8.76592 0.002313 0.002313 0.004851 -P 14.63801 8.78039 14.63793 -0.000781 0.001663 0.000924 -P 8.78039 14.63801 14.63793 0.001663 -0.000781 0.000924 -P 14.63801 8.78088 2.92334 -0.000781 -0.001663 -0.000924 -P 14.67621 2.88507 8.79535 0.002313 -0.002313 -0.004851 -P 8.78088 14.63801 2.92334 -0.001663 -0.000781 -0.000924 -P 8.78088 2.92327 14.63793 -0.001663 0.000781 0.000924 -P 2.88507 14.67621 8.79535 -0.002313 0.002313 -0.004851 -P 2.92327 8.78088 14.63793 0.000781 -0.001663 0.000924 -P 8.78039 2.92327 2.92334 0.001663 0.000781 -0.000924 -P 2.92327 8.78039 2.92334 0.000781 0.001663 -0.000924 -P 2.88507 2.88507 8.76592 -0.002313 -0.002313 0.004851 -P 0.0 11.71086 8.78064 0.0 -0.004286 -0.0 -P 0.0 8.78064 11.71096 0.0 0.0 0.000768 -P 11.71086 -0.0 8.78064 -0.004286 0.0 -0.0 -P 8.78064 -0.0 11.71096 0.0 0.0 0.000768 -P 11.70239 8.78064 -0.0 -2.9e-5 0.0 -0.0 -P 8.78064 11.70239 -0.0 0.0 -2.9e-5 -0.0 -P 0.0 8.78064 5.85032 0.0 0.0 -0.000768 -P 0.0 5.85041 8.78064 0.0 0.004286 -0.0 -P 8.78064 -0.0 5.85032 0.0 0.0 -0.000768 -P 5.85041 -0.0 8.78064 0.004286 0.0 -0.0 -P 8.78064 5.85888 -0.0 0.0 2.9e-5 -0.0 -P 5.85888 8.78064 -0.0 2.9e-5 0.0 -0.0 -P 14.63219 14.63219 14.64267 -0.001157 -0.001157 0.000747 -P 14.63138 14.63138 2.92138 -0.000364 -0.000364 -0.000105 -P 14.63138 2.9299 14.63989 -0.000364 0.000364 0.000105 -P 2.9299 14.63138 14.63989 0.000364 -0.000364 0.000105 -P 14.63219 2.92909 2.91861 -0.001157 0.001157 -0.000747 -P 2.92909 14.63219 2.91861 0.001157 -0.001157 -0.000747 -P 2.92909 2.92909 14.64267 0.001157 0.001157 0.000747 -P 2.9299 2.9299 2.92138 0.000364 0.000364 -0.000105 -P 17.55936 14.63684 11.71904 0.001907 -0.005068 0.00384 -P 17.55739 11.70715 14.65069 -0.001675 -0.000168 -0.002246 -P 14.63684 17.55936 11.71904 -0.005068 0.001907 0.00384 -P 14.62186 11.70339 0.00776 -3.7e-5 0.000415 -0.001404 -P 11.70715 17.55739 14.65069 -0.000168 -0.001675 -0.002246 -P 11.70339 14.62186 0.00776 0.000415 -3.7e-5 -0.001404 -P 0.00192 14.63684 5.84223 -0.001907 -0.005068 -0.00384 -P 14.63684 0.00192 5.84223 -0.005068 -0.001907 -0.00384 -P 0.00389 5.85412 14.65069 0.001675 0.000168 -0.002246 -P 14.62186 5.85789 17.55351 -3.7e-5 -0.000415 0.001404 -P 0.00389 11.70715 2.91059 0.001675 -0.000168 0.002246 -P 5.85412 0.00389 14.65069 0.000168 0.001675 -0.002246 -P 5.85789 14.62186 17.55351 -0.000415 -3.7e-5 0.001404 -P 11.70715 0.00389 2.91059 -0.000168 0.001675 0.002246 -P 0.00192 2.92444 11.71904 -0.001907 0.005068 0.00384 -P 11.70339 2.93941 17.55351 0.000415 3.7e-5 0.001404 -P 17.55739 5.85412 2.91059 -0.001675 0.000168 0.002246 -P 2.92444 0.00192 11.71904 0.005068 -0.001907 0.00384 -P 17.55936 2.92444 5.84223 0.001907 0.005068 -0.00384 -P 2.93941 11.70339 17.55351 3.7e-5 0.000415 0.001404 -P 5.85412 17.55739 2.91059 0.000168 -0.001675 0.002246 -P 2.92444 17.55936 5.84223 0.005068 0.001907 -0.00384 -P 5.85789 2.93941 0.00776 -0.000415 3.7e-5 -0.001404 -P 2.93941 5.85789 0.00776 3.7e-5 -0.000415 -0.001404 -P 0.0 -0.0 8.78064 0.0 0.0 -0.0 -P 0.0 8.78064 -0.0 0.0 0.0 -0.0 -P 8.78064 -0.0 -0.0 0.0 0.0 -0.0 -P 0.0 -0.0 14.63749 0.0 0.0 0.002689 -P 0.0 14.63384 -0.0 0.0 -0.000193 -0.0 -P 14.63384 -0.0 -0.0 -0.000193 0.0 -0.0 -P 0.0 -0.0 2.92378 0.0 0.0 -0.002689 -P 0.0 2.92743 -0.0 0.0 0.000193 -0.0 -P 2.92743 -0.0 -0.0 0.000193 0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04807203 stress="-6.78472 0.0 0.0 0.0 -6.78472 0.0 0.0 0.0 -8.36666" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 -0.0 0.0 -In 10.41291 10.41291 10.18343 0.003066 0.003066 0.018273 -In 10.41291 7.14836 7.37785 0.003066 -0.003066 -0.018273 -In 7.14836 10.41291 7.37785 -0.003066 0.003066 -0.018273 -In 7.14836 7.14836 10.18343 -0.003066 -0.003066 0.018273 -In 13.19361 10.24285 7.30001 0.006214 -0.002412 0.004621 -In 13.19361 7.31842 10.26126 0.006214 0.002412 -0.004621 -In 10.24285 13.19361 7.30001 -0.002412 0.006214 0.004621 -In 10.22616 7.33511 13.12697 -0.000833 0.000833 0.006377 -In 7.31842 13.19361 10.26126 0.002412 0.006214 -0.004621 -In 7.33511 10.22616 13.12697 0.000833 -0.000833 0.006377 -In 10.22616 10.22616 4.4343 -0.000833 -0.000833 -0.006377 -In 10.24285 4.36767 10.26126 -0.002412 -0.006214 -0.004621 -In 4.36767 10.24285 10.26126 -0.006214 -0.002412 -0.004621 -In 7.33511 7.33511 4.4343 0.000833 0.000833 -0.006377 -In 7.31842 4.36767 7.30001 0.002412 -0.006214 0.004621 -In 4.36767 7.31842 7.30001 -0.006214 0.002412 0.004621 -In 13.24371 13.24371 10.26159 0.008313 0.008313 0.000825 -In 13.17865 10.24304 13.16985 0.010413 0.002491 0.012413 -In 10.24304 13.17865 13.16985 0.002491 0.010413 0.012413 -In 13.17865 7.31824 4.39143 0.010413 -0.002491 -0.012413 -In 13.24371 4.31757 7.29969 0.008313 -0.008313 -0.000825 -In 7.31824 13.17865 4.39143 -0.002491 0.010413 -0.012413 -In 4.31757 13.24371 7.29969 -0.008313 0.008313 -0.000825 -In 7.31824 4.38263 13.16985 -0.002491 -0.010413 0.012413 -In 4.38263 7.31824 13.16985 -0.010413 -0.002491 0.012413 -In 10.24304 4.38263 4.39143 0.002491 -0.010413 -0.012413 -In 4.38263 10.24304 4.39143 -0.010413 0.002491 -0.012413 -In 4.31757 4.31757 10.26159 -0.008313 -0.008313 0.000825 -In 16.10077 10.24654 10.24512 0.000545 0.000598 0.000934 -In 10.24654 16.10077 10.24512 0.000598 0.000545 0.000934 -In 10.24247 10.24247 16.09218 0.000535 0.000535 -0.001652 -In 16.10077 7.31474 7.31616 0.000545 -0.000598 -0.000934 -In 13.16949 13.16949 4.38793 -3.6e-5 -3.6e-5 -0.000549 -In 13.16949 4.39178 13.17335 -3.6e-5 3.6e-5 0.000549 -In 7.31474 16.10077 7.31616 -0.000598 0.000545 -0.000934 -In 7.3188 7.3188 16.09218 -0.000535 -0.000535 -0.001652 -In 4.39178 13.16949 13.17335 3.6e-5 -3.6e-5 0.000549 -In 10.24247 7.3188 1.46909 0.000535 -0.000535 0.001652 -In 7.3188 10.24247 1.46909 -0.000535 0.000535 0.001652 -In 10.24654 1.4605 7.31616 0.000598 -0.000545 -0.000934 -In 7.31474 1.4605 10.24512 -0.000598 -0.000545 0.000934 -In 1.4605 10.24654 7.31616 -0.000545 0.000598 -0.000934 -In 1.4605 7.31474 10.24512 -0.000545 -0.000598 0.000934 -In 4.39178 4.39178 4.38793 3.6e-5 3.6e-5 -0.000549 -In 16.10598 13.17456 7.31096 -0.00081 -0.001006 -0.000739 -In 13.17456 16.10598 7.31096 -0.001006 -0.00081 -0.000739 -In 16.10828 7.3164 13.18315 -0.002031 -0.001118 -6.4e-5 -In 13.15794 7.31969 16.08613 0.000133 -0.000146 -0.001001 -In 7.3164 16.10828 13.18315 -0.001118 -0.002031 -6.4e-5 -In 7.31969 13.15794 16.08613 -0.000146 0.000133 -0.001001 -In 16.10828 10.24487 4.37812 -0.002031 0.001118 6.4e-5 -In 16.10598 4.38671 10.25032 -0.00081 0.001006 0.000739 -In 10.24487 16.10828 4.37812 0.001118 -0.002031 6.4e-5 -In 10.24159 4.40334 16.08613 0.000146 -0.000133 -0.001001 -In 4.38671 16.10598 10.25032 0.001006 -0.00081 0.000739 -In 4.40334 10.24159 16.08613 -0.000133 0.000146 -0.001001 -In 13.15794 10.24159 1.47515 0.000133 0.000146 0.001001 -In 10.24159 13.15794 1.47515 0.000146 0.000133 0.001001 -In 13.17456 1.4553 10.25032 -0.001006 0.00081 0.000739 -In 10.24487 1.45299 13.18315 0.001118 0.002031 -6.4e-5 -In 1.4553 13.17456 10.25032 0.00081 -0.001006 0.000739 -In 1.45299 10.24487 13.18315 0.002031 0.001118 -6.4e-5 -In 7.31969 4.40334 1.47515 -0.000146 -0.000133 0.001001 -In 7.3164 1.45299 4.37812 -0.001118 0.002031 6.4e-5 -In 4.40334 7.31969 1.47515 -0.000133 -0.000146 0.001001 -In 4.38671 1.4553 7.31096 0.001006 0.00081 -0.000739 -In 1.45299 7.3164 4.37812 0.002031 -0.001118 6.4e-5 -In 1.4553 4.38671 7.31096 0.00081 0.001006 -0.000739 -In 16.10262 13.17197 13.18523 -0.000978 -0.000439 -8.6e-5 -In 13.17197 16.10262 13.18523 -0.000439 -0.000978 -8.6e-5 -In 13.16582 13.16582 16.09862 -0.000846 -0.000846 1.5e-5 -In 16.10262 4.38931 4.37605 -0.000978 0.000439 8.6e-5 -In 4.38931 16.10262 4.37605 0.000439 -0.000978 8.6e-5 -In 4.39545 4.39545 16.09862 0.000846 0.000846 1.5e-5 -In 13.16582 4.39545 1.46265 -0.000846 0.000846 -1.5e-5 -In 13.17197 1.45865 4.37605 -0.000439 0.000978 8.6e-5 -In 4.39545 13.16582 1.46265 0.000846 -0.000846 -1.5e-5 -In 1.45865 13.17197 4.37605 0.000978 -0.000439 8.6e-5 -In 4.38931 1.45865 13.18523 0.000439 0.000978 -8.6e-5 -In 1.45865 4.38931 13.18523 0.000978 0.000439 -8.6e-5 -In 16.11457 16.11457 10.25502 0.000452 0.000452 -0.001922 -In 16.09091 10.24425 16.1085 0.00106 -0.000339 0.000168 -In 10.24425 16.09091 16.1085 -0.000339 0.00106 0.000168 -In 16.09091 7.31702 1.45277 0.00106 0.000339 -0.000168 -In 16.11457 1.44671 7.30625 0.000452 -0.000452 0.001922 -In 7.31702 16.09091 1.45277 0.000339 0.00106 -0.000168 -In 1.44671 16.11457 7.30625 -0.000452 0.000452 0.001922 -In 7.31702 1.47036 16.1085 0.000339 -0.00106 0.000168 -In 1.47036 7.31702 16.1085 -0.00106 0.000339 0.000168 -In 10.24425 1.47036 1.45277 -0.000339 -0.00106 -0.000168 -In 1.47036 10.24425 1.45277 -0.00106 -0.000339 -0.000168 -In 1.44671 1.44671 10.25502 -0.000452 -0.000452 -0.001922 -In 16.09523 16.09523 4.38187 6.6e-5 6.6e-5 -0.000727 -In 16.09362 4.39118 16.10374 0.000401 0.000777 -0.000794 -In 16.09362 13.1701 1.45754 0.000401 -0.000777 0.000794 -In 4.39118 16.09362 16.10374 0.000777 0.000401 -0.000794 -In 13.1701 16.09362 1.45754 -0.000777 0.000401 0.000794 -In 16.09523 1.46605 13.1794 6.6e-5 -6.6e-5 0.000727 -In 13.1701 1.46766 16.10374 -0.000777 -0.000401 -0.000794 -In 1.46605 16.09523 13.1794 -6.6e-5 6.6e-5 0.000727 -In 1.46766 13.1701 16.10374 -0.000401 -0.000777 -0.000794 -In 4.39118 1.46766 1.45754 0.000777 -0.000401 0.000794 -In 1.46766 4.39118 1.45754 -0.000401 0.000777 0.000794 -In 1.46605 1.46605 4.38187 -6.6e-5 -6.6e-5 -0.000727 -In 16.09813 16.09813 16.09966 -0.000267 -0.000267 0.000249 -In 16.09813 1.46315 1.46162 -0.000267 0.000267 -0.000249 -In 1.46315 16.09813 1.46162 0.000267 -0.000267 -0.000249 -In 1.46315 1.46315 16.09966 0.000267 0.000267 0.000249 -P 11.83732 11.83732 8.72873 0.008245 0.008245 -0.004779 -P 11.71146 8.80741 11.68204 0.021455 -0.014749 0.026028 -P 8.80741 11.71146 11.68204 -0.014749 0.021455 0.026028 -P 11.71146 8.75386 5.87923 0.021455 0.014749 -0.026028 -P 11.83732 5.72395 8.83254 0.008245 -0.008245 0.004779 -P 8.75386 11.71146 5.87923 0.014749 0.021455 -0.026028 -P 8.75386 5.84982 11.68204 0.014749 -0.021455 0.026028 -P 5.72395 11.83732 8.83254 -0.008245 0.008245 0.004779 -P 5.84982 8.75386 11.68204 -0.021455 0.014749 0.026028 -P 8.80741 5.84982 5.87923 -0.014749 -0.021455 -0.026028 -P 5.84982 8.80741 5.87923 -0.021455 -0.014749 -0.026028 -P 5.72395 5.72395 8.72873 -0.008245 -0.008245 -0.004779 -P 14.64084 8.78064 8.78064 0.002872 -0.0 0.0 -P 8.78064 14.64084 8.78064 0.0 0.002872 0.0 -P 8.78064 8.78064 14.62331 0.0 -0.0 -0.00321 -P 8.78064 8.78064 2.93797 0.0 -0.0 0.00321 -P 8.78064 2.92044 8.78064 0.0 -0.002872 0.0 -P 2.92044 8.78064 8.78064 -0.002872 -0.0 0.0 -P 14.64533 11.71416 11.71335 -0.002705 -0.001032 -0.000134 -P 11.71416 14.64533 11.71335 -0.001032 -0.002705 -0.000134 -P 11.70558 11.70558 14.62711 5.3e-5 5.3e-5 -0.002343 -P 14.65087 11.71141 5.83813 -0.001328 -0.002661 0.000696 -P 11.71141 14.65087 5.83813 -0.002661 -0.001328 0.000696 -P 14.65087 5.84986 11.72314 -0.001328 0.002661 -0.000696 -P 11.69092 5.87035 14.60679 -0.001053 0.001053 -0.000116 -P 5.84986 14.65087 11.72314 0.002661 -0.001328 -0.000696 -P 5.87035 11.69092 14.60679 0.001053 -0.001053 -0.000116 -P 14.64533 5.84712 5.84793 -0.002705 0.001032 0.000134 -P 11.69092 11.69092 2.95448 -0.001053 -0.001053 0.000116 -P 11.71141 2.9104 11.72314 -0.002661 0.001328 -0.000696 -P 5.84712 14.64533 5.84793 0.001032 -0.002705 0.000134 -P 5.8557 5.8557 14.62711 -5.3e-5 -5.3e-5 -0.002343 -P 2.9104 11.71141 11.72314 0.001328 -0.002661 -0.000696 -P 11.70558 5.8557 2.93416 5.3e-5 -5.3e-5 0.002343 -P 11.71416 2.91594 5.84793 -0.001032 0.002705 0.000134 -P 5.8557 11.70558 2.93416 -5.3e-5 5.3e-5 0.002343 -P 2.91594 11.71416 5.84793 0.002705 -0.001032 0.000134 -P 5.84712 2.91594 11.71335 0.001032 0.002705 -0.000134 -P 2.91594 5.84712 11.71335 0.002705 0.001032 -0.000134 -P 5.87035 5.87035 2.95448 0.001053 0.001053 0.000116 -P 5.84986 2.9104 5.83813 0.002661 0.001328 0.000696 -P 2.9104 5.84986 5.83813 0.001328 0.002661 0.000696 -P 14.67633 14.67633 8.76617 0.004701 0.004701 -0.000185 -P 14.63796 8.78051 14.63799 0.003301 -3.8e-5 0.004127 -P 8.78051 14.63796 14.63799 -3.8e-5 0.003301 0.004127 -P 14.63796 8.78077 2.92329 0.003301 3.8e-5 -0.004127 -P 14.67633 2.88495 8.7951 0.004701 -0.004701 0.000185 -P 8.78077 14.63796 2.92329 3.8e-5 0.003301 -0.004127 -P 8.78077 2.92331 14.63799 3.8e-5 -0.003301 0.004127 -P 2.88495 14.67633 8.7951 -0.004701 0.004701 0.000185 -P 2.92331 8.78077 14.63799 -0.003301 3.8e-5 0.004127 -P 8.78051 2.92331 2.92329 -3.8e-5 -0.003301 -0.004127 -P 2.92331 8.78051 2.92329 -0.003301 -3.8e-5 -0.004127 -P 2.88495 2.88495 8.76617 -0.004701 -0.004701 -0.000185 -P 0.0 11.71061 8.78064 0.0 -0.001122 0.0 -P 0.0 8.78064 11.711 0.0 -0.0 7.2e-5 -P 11.71061 -0.0 8.78064 -0.001122 -0.0 0.0 -P 8.78064 -0.0 11.711 0.0 -0.0 7.2e-5 -P 11.70239 8.78064 -0.0 -0.000527 -0.0 0.0 -P 8.78064 11.70239 -0.0 0.0 -0.000527 0.0 -P 0.0 8.78064 5.85028 0.0 -0.0 -7.2e-5 -P 0.0 5.85066 8.78064 0.0 0.001122 0.0 -P 8.78064 -0.0 5.85028 0.0 -0.0 -7.2e-5 -P 5.85066 -0.0 8.78064 0.001122 -0.0 0.0 -P 8.78064 5.85889 -0.0 0.0 0.000527 0.0 -P 5.85889 8.78064 -0.0 0.000527 -0.0 0.0 -P 14.63212 14.63212 14.64271 -0.000168 -0.000168 0.000283 -P 14.63136 14.63136 2.92138 0.000505 0.000505 -0.000464 -P 14.63136 2.92992 14.63989 0.000505 -0.000505 0.000464 -P 2.92992 14.63136 14.63989 -0.000505 0.000505 0.000464 -P 14.63212 2.92915 2.91857 -0.000168 0.000168 -0.000283 -P 2.92915 14.63212 2.91857 0.000168 -0.000168 -0.000283 -P 2.92915 2.92915 14.64271 0.000168 0.000168 0.000283 -P 2.92992 2.92992 2.92138 -0.000505 -0.000505 -0.000464 -P 17.55946 14.63655 11.71927 -0.000247 -0.000119 0.000146 -P 17.55729 11.70714 14.65054 -0.000676 -0.000636 -0.000432 -P 14.63655 17.55946 11.71927 -0.000119 -0.000247 0.000146 -P 14.62186 11.70341 0.00769 0.000747 -0.000522 -0.000821 -P 11.70714 17.55729 14.65054 -0.000636 -0.000676 -0.000432 -P 11.70341 14.62186 0.00769 -0.000522 0.000747 -0.000821 -P 0.00181 14.63655 5.84201 0.000247 -0.000119 -0.000146 -P 14.63655 0.00181 5.84201 -0.000119 0.000247 -0.000146 -P 0.00398 5.85413 14.65054 0.000676 0.000636 -0.000432 -P 14.62186 5.85787 17.55358 0.000747 0.000522 0.000821 -P 0.00398 11.70714 2.91073 0.000676 -0.000636 0.000432 -P 5.85413 0.00398 14.65054 0.000636 0.000676 -0.000432 -P 5.85787 14.62186 17.55358 0.000522 0.000747 0.000821 -P 11.70714 0.00398 2.91073 -0.000636 0.000676 0.000432 -P 0.00181 2.92472 11.71927 0.000247 0.000119 0.000146 -P 11.70341 2.93942 17.55358 -0.000522 -0.000747 0.000821 -P 17.55729 5.85413 2.91073 -0.000676 0.000636 0.000432 -P 2.92472 0.00181 11.71927 0.000119 0.000247 0.000146 -P 17.55946 2.92472 5.84201 -0.000247 0.000119 -0.000146 -P 2.93942 11.70341 17.55358 -0.000747 -0.000522 0.000821 -P 5.85413 17.55729 2.91073 0.000636 -0.000676 0.000432 -P 2.92472 17.55946 5.84201 0.000119 -0.000247 -0.000146 -P 5.85787 2.93942 0.00769 0.000522 -0.000747 -0.000821 -P 2.93942 5.85787 0.00769 -0.000747 0.000522 -0.000821 -P 0.0 -0.0 8.78064 0.0 -0.0 0.0 -P 0.0 8.78064 -0.0 0.0 -0.0 0.0 -P 8.78064 -0.0 -0.0 0.0 -0.0 0.0 -P 0.0 -0.0 14.63765 0.0 -0.0 0.000804 -P 0.0 14.63384 -0.0 0.0 1.2e-5 0.0 -P 14.63384 -0.0 -0.0 1.2e-5 -0.0 0.0 -P 0.0 -0.0 2.92362 0.0 -0.0 -0.000804 -P 0.0 2.92744 -0.0 0.0 -1.2e-5 0.0 -P 2.92744 -0.0 -0.0 -1.2e-5 -0.0 0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04768138 stress="-6.79113 0.0 -0.0 0.0 -6.79113 0.0 -0.0 0.0 -8.35606" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 0.0 0.0 -In 10.4132 10.4132 10.18636 0.012859 0.012859 -0.001262 -In 10.4132 7.14808 7.37491 0.012859 -0.012859 0.001262 -In 7.14808 10.4132 7.37491 -0.012859 0.012859 0.001262 -In 7.14808 7.14808 10.18636 -0.012859 -0.012859 -0.001262 -In 13.19392 10.24248 7.30031 0.005199 0.001505 0.002565 -In 13.19392 7.31879 10.26097 0.005199 -0.001505 -0.002565 -In 10.24248 13.19392 7.30031 0.001505 0.005199 0.002565 -In 10.2259 7.33538 13.12697 0.003353 -0.003353 0.010649 -In 7.31879 13.19392 10.26097 -0.001505 0.005199 -0.002565 -In 7.33538 10.2259 13.12697 -0.003353 0.003353 0.010649 -In 10.2259 10.2259 4.43431 0.003353 0.003353 -0.010649 -In 10.24248 4.36736 10.26097 0.001505 -0.005199 -0.002565 -In 4.36736 10.24248 10.26097 -0.005199 0.001505 -0.002565 -In 7.33538 7.33538 4.43431 -0.003353 -0.003353 -0.010649 -In 7.31879 4.36736 7.30031 -0.001505 -0.005199 0.002565 -In 4.36736 7.31879 7.30031 -0.005199 -0.001505 0.002565 -In 13.24381 13.24381 10.26079 0.012985 0.012985 0.015999 -In 13.17902 10.24288 13.17027 0.01148 0.00639 0.014064 -In 10.24288 13.17902 13.17027 0.00639 0.01148 0.014064 -In 13.17902 7.3184 4.391 0.01148 -0.00639 -0.014064 -In 13.24381 4.31747 7.30049 0.012985 -0.012985 -0.015999 -In 7.3184 13.17902 4.391 -0.00639 0.01148 -0.014064 -In 4.31747 13.24381 7.30049 -0.012985 0.012985 -0.015999 -In 7.3184 4.38225 13.17027 -0.00639 -0.01148 0.014064 -In 4.38225 7.3184 13.17027 -0.01148 -0.00639 0.014064 -In 10.24288 4.38225 4.391 0.00639 -0.01148 -0.014064 -In 4.38225 10.24288 4.391 -0.01148 0.00639 -0.014064 -In 4.31747 4.31747 10.26079 -0.012985 -0.012985 0.015999 -In 16.10082 10.24659 10.24504 -3.8e-5 0.0001 0.003192 -In 10.24659 16.10082 10.24504 0.0001 -3.8e-5 0.003192 -In 10.24255 10.24255 16.09218 -0.000429 -0.000429 -0.002866 -In 16.10082 7.31469 7.31624 -3.8e-5 -0.0001 -0.003192 -In 13.16955 13.16955 4.38779 -0.001027 -0.001027 0.001247 -In 13.16955 4.39173 13.17348 -0.001027 0.001027 -0.001247 -In 7.31469 16.10082 7.31624 -0.0001 -3.8e-5 -0.003192 -In 7.31872 7.31872 16.09218 0.000429 0.000429 -0.002866 -In 4.39173 13.16955 13.17348 0.001027 -0.001027 -0.001247 -In 10.24255 7.31872 1.4691 -0.000429 0.000429 0.002866 -In 7.31872 10.24255 1.4691 0.000429 -0.000429 0.002866 -In 10.24659 1.46045 7.31624 0.0001 3.8e-5 -0.003192 -In 7.31469 1.46045 10.24504 -0.0001 3.8e-5 0.003192 -In 1.46045 10.24659 7.31624 3.8e-5 0.0001 -0.003192 -In 1.46045 7.31469 10.24504 3.8e-5 -0.0001 0.003192 -In 4.39173 4.39173 4.38779 0.001027 0.001027 0.001247 -In 16.10608 13.1747 7.31106 -0.003213 -0.004231 -0.003123 -In 13.1747 16.10608 7.31106 -0.004231 -0.003213 -0.003123 -In 16.10818 7.31643 13.18323 -0.002006 -0.002198 -0.001385 -In 13.15806 7.31983 16.08612 -0.001799 -0.002828 -0.00169 -In 7.31643 16.10818 13.18323 -0.002198 -0.002006 -0.001385 -In 7.31983 13.15806 16.08612 -0.002828 -0.001799 -0.00169 -In 16.10818 10.24485 4.37805 -0.002006 0.002198 0.001385 -In 16.10608 4.38657 10.25021 -0.003213 0.004231 0.003123 -In 10.24485 16.10818 4.37805 0.002198 -0.002006 0.001385 -In 10.24144 4.40322 16.08612 0.002828 0.001799 -0.00169 -In 4.38657 16.10608 10.25021 0.004231 -0.003213 0.003123 -In 4.40322 10.24144 16.08612 0.001799 0.002828 -0.00169 -In 13.15806 10.24144 1.47515 -0.001799 0.002828 0.00169 -In 10.24144 13.15806 1.47515 0.002828 -0.001799 0.00169 -In 13.1747 1.45519 10.25021 -0.004231 0.003213 0.003123 -In 10.24485 1.45309 13.18323 0.002198 0.002006 -0.001385 -In 1.45519 13.1747 10.25021 0.003213 -0.004231 0.003123 -In 1.45309 10.24485 13.18323 0.002006 0.002198 -0.001385 -In 7.31983 4.40322 1.47515 -0.002828 0.001799 0.00169 -In 7.31643 1.45309 4.37805 -0.002198 0.002006 0.001385 -In 4.40322 7.31983 1.47515 0.001799 -0.002828 0.00169 -In 4.38657 1.45519 7.31106 0.004231 0.003213 -0.003123 -In 1.45309 7.31643 4.37805 0.002006 -0.002198 0.001385 -In 1.45519 4.38657 7.31106 0.003213 0.004231 -0.003123 -In 16.10266 13.17205 13.18523 -0.002683 -0.002217 -0.0003 -In 13.17205 16.10266 13.18523 -0.002217 -0.002683 -0.0003 -In 13.16585 13.16585 16.09866 -0.001987 -0.001987 -0.000659 -In 16.10266 4.38922 4.37605 -0.002683 0.002217 0.0003 -In 4.38922 16.10266 4.37605 0.002217 -0.002683 0.0003 -In 4.39543 4.39543 16.09866 0.001987 0.001987 -0.000659 -In 13.16585 4.39543 1.46262 -0.001987 0.001987 0.000659 -In 13.17205 1.45861 4.37605 -0.002217 0.002683 0.0003 -In 4.39543 13.16585 1.46262 0.001987 -0.001987 0.000659 -In 1.45861 13.17205 4.37605 0.002683 -0.002217 0.0003 -In 4.38922 1.45861 13.18523 0.002217 0.002683 -0.0003 -In 1.45861 4.38922 13.18523 0.002683 0.002217 -0.0003 -In 16.11453 16.11453 10.25461 0.001269 0.001269 0.004323 -In 16.09097 10.24415 16.10851 0.000901 0.001008 0.000121 -In 10.24415 16.09097 16.10851 0.001008 0.000901 0.000121 -In 16.09097 7.31713 1.45276 0.000901 -0.001008 -0.000121 -In 16.11453 1.44675 7.30666 0.001269 -0.001269 -0.004323 -In 7.31713 16.09097 1.45276 -0.001008 0.000901 -0.000121 -In 1.44675 16.11453 7.30666 -0.001269 0.001269 -0.004323 -In 7.31713 1.47031 16.10851 -0.001008 -0.000901 0.000121 -In 1.47031 7.31713 16.10851 -0.000901 -0.001008 0.000121 -In 10.24415 1.47031 1.45276 0.001008 -0.000901 -0.000121 -In 1.47031 10.24415 1.45276 -0.000901 0.001008 -0.000121 -In 1.44675 1.44675 10.25461 -0.001269 -0.001269 0.004323 -In 16.09525 16.09525 4.38186 -0.000198 -0.000198 -0.001055 -In 16.09363 4.39117 16.10371 0.000592 0.001482 -0.00078 -In 16.09363 13.1701 1.45756 0.000592 -0.001482 0.00078 -In 4.39117 16.09363 16.10371 0.001482 0.000592 -0.00078 -In 13.1701 16.09363 1.45756 -0.001482 0.000592 0.00078 -In 16.09525 1.46602 13.17942 -0.000198 0.000198 0.001055 -In 13.1701 1.46765 16.10371 -0.001482 -0.000592 -0.00078 -In 1.46602 16.09525 13.17942 0.000198 -0.000198 0.001055 -In 1.46765 13.1701 16.10371 -0.000592 -0.001482 -0.00078 -In 4.39117 1.46765 1.45756 0.001482 -0.000592 0.00078 -In 1.46765 4.39117 1.45756 -0.000592 0.001482 0.00078 -In 1.46602 1.46602 4.38186 0.000198 0.000198 -0.001055 -In 16.09814 16.09814 16.09964 -0.000849 -0.000849 0.000773 -In 16.09814 1.46313 1.46163 -0.000849 0.000849 -0.000773 -In 1.46313 16.09814 1.46163 0.000849 -0.000849 -0.000773 -In 1.46313 1.46313 16.09964 0.000849 0.000849 0.000773 -P 11.83949 11.83949 8.7277 -0.022299 -0.022299 0.007555 -P 11.71279 8.80654 11.68377 0.015384 -0.010043 0.015712 -P 8.80654 11.71279 11.68377 -0.010043 0.015384 0.015712 -P 11.71279 8.75473 5.87751 0.015384 0.010043 -0.015712 -P 11.83949 5.72178 8.83358 -0.022299 0.022299 -0.007555 -P 8.75473 11.71279 5.87751 0.010043 0.015384 -0.015712 -P 8.75473 5.84849 11.68377 0.010043 -0.015384 0.015712 -P 5.72178 11.83949 8.83358 0.022299 -0.022299 -0.007555 -P 5.84849 8.75473 11.68377 -0.015384 0.010043 0.015712 -P 8.80654 5.84849 5.87751 -0.010043 -0.015384 -0.015712 -P 5.84849 8.80654 5.87751 -0.015384 -0.010043 -0.015712 -P 5.72178 5.72178 8.7277 0.022299 0.022299 0.007555 -P 14.64075 8.78064 8.78064 0.006268 0.0 0.0 -P 8.78064 14.64075 8.78064 0.0 0.006268 0.0 -P 8.78064 8.78064 14.62272 0.0 0.0 0.004404 -P 8.78064 8.78064 2.93856 0.0 0.0 -0.004404 -P 8.78064 2.92052 8.78064 0.0 -0.006268 0.0 -P 2.92052 8.78064 8.78064 -0.006268 0.0 0.0 -P 14.64524 11.71388 11.7135 -0.003138 0.002907 -0.002986 -P 11.71388 14.64524 11.7135 0.002907 -0.003138 -0.002986 -P 11.70553 11.70553 14.6269 0.001043 0.001043 -0.000525 -P 14.65054 11.71116 5.83815 0.003345 -7.4e-5 0.000953 -P 11.71116 14.65054 5.83815 -7.4e-5 0.003345 0.000953 -P 14.65054 5.85012 11.72312 0.003345 7.4e-5 -0.000953 -P 11.6909 5.87037 14.60655 -0.00165 0.00165 0.003851 -P 5.85012 14.65054 11.72312 7.4e-5 0.003345 -0.000953 -P 5.87037 11.6909 14.60655 0.00165 -0.00165 0.003851 -P 14.64524 5.84739 5.84778 -0.003138 -0.002907 0.002986 -P 11.6909 11.6909 2.95473 -0.00165 -0.00165 -0.003851 -P 11.71116 2.91074 11.72312 -7.4e-5 -0.003345 -0.000953 -P 5.84739 14.64524 5.84778 -0.002907 -0.003138 0.002986 -P 5.85575 5.85575 14.6269 -0.001043 -0.001043 -0.000525 -P 2.91074 11.71116 11.72312 -0.003345 -7.4e-5 -0.000953 -P 11.70553 5.85575 2.93438 0.001043 -0.001043 0.000525 -P 11.71388 2.91603 5.84778 0.002907 0.003138 0.002986 -P 5.85575 11.70553 2.93438 -0.001043 0.001043 0.000525 -P 2.91603 11.71388 5.84778 0.003138 0.002907 0.002986 -P 5.84739 2.91603 11.7135 -0.002907 0.003138 -0.002986 -P 2.91603 5.84739 11.7135 0.003138 -0.002907 -0.002986 -P 5.87037 5.87037 2.95473 0.00165 0.00165 -0.003851 -P 5.85012 2.91074 5.83815 7.4e-5 -0.003345 0.000953 -P 2.91074 5.85012 5.83815 -0.003345 7.4e-5 0.000953 -P 14.67642 14.67642 8.76635 0.006447 0.006447 -0.003811 -P 14.63793 8.78059 14.63802 0.006252 -0.001268 0.006453 -P 8.78059 14.63793 14.63802 -0.001268 0.006252 0.006453 -P 14.63793 8.78068 2.92325 0.006252 0.001268 -0.006453 -P 14.67642 2.88486 8.79492 0.006447 -0.006447 0.003811 -P 8.78068 14.63793 2.92325 0.001268 0.006252 -0.006453 -P 8.78068 2.92334 14.63802 0.001268 -0.006252 0.006453 -P 2.88486 14.67642 8.79492 -0.006447 0.006447 0.003811 -P 2.92334 8.78068 14.63802 -0.006252 0.001268 0.006453 -P 8.78059 2.92334 2.92325 -0.001268 -0.006252 -0.006453 -P 2.92334 8.78059 2.92325 -0.006252 -0.001268 -0.006453 -P 2.88486 2.88486 8.76635 -0.006447 -0.006447 -0.003811 -P 0.0 11.71043 8.78064 0.0 0.001159 0.0 -P 0.0 8.78064 11.71103 0.0 0.0 -0.000434 -P 11.71043 -0.0 8.78064 0.001159 0.0 0.0 -P 8.78064 -0.0 11.71103 0.0 0.0 -0.000434 -P 11.70238 8.78064 -0.0 -0.000877 0.0 0.0 -P 8.78064 11.70238 -0.0 0.0 -0.000877 0.0 -P 0.0 8.78064 5.85025 0.0 0.0 0.000434 -P 0.0 5.85084 8.78064 0.0 -0.001159 0.0 -P 8.78064 -0.0 5.85025 0.0 0.0 0.000434 -P 5.85084 -0.0 8.78064 -0.001159 0.0 0.0 -P 8.78064 5.85889 -0.0 0.0 0.000877 0.0 -P 5.85889 8.78064 -0.0 0.000877 0.0 0.0 -P 14.63207 14.63207 14.64274 0.000543 0.000543 -5.8e-5 -P 14.63134 14.63134 2.92138 0.001126 0.001126 -0.000722 -P 14.63134 2.92993 14.63989 0.001126 -0.001126 0.000722 -P 2.92993 14.63134 14.63989 -0.001126 0.001126 0.000722 -P 14.63207 2.9292 2.91853 0.000543 -0.000543 5.8e-5 -P 2.9292 14.63207 2.91853 -0.000543 0.000543 5.8e-5 -P 2.9292 2.9292 14.64274 -0.000543 -0.000543 -5.8e-5 -P 2.92993 2.92993 2.92138 -0.001126 -0.001126 -0.000722 -P 17.55954 14.63635 11.71943 -0.001787 0.003431 -0.00253 -P 17.55722 11.70714 14.65044 4.6e-5 -0.000983 0.000879 -P 14.63635 17.55954 11.71943 0.003431 -0.001787 -0.00253 -P 14.62185 11.70342 0.00764 0.001314 -0.001204 -0.00041 -P 11.70714 17.55722 14.65044 -0.000983 4.6e-5 0.000879 -P 11.70342 14.62185 0.00764 -0.001204 0.001314 -0.00041 -P 0.00173 14.63635 5.84185 0.001787 0.003431 0.00253 -P 14.63635 0.00173 5.84185 0.003431 0.001787 0.00253 -P 0.00406 5.85413 14.65044 -4.6e-5 0.000983 0.000879 -P 14.62185 5.85785 17.55364 0.001314 0.001204 0.00041 -P 0.00406 11.70714 2.91084 -4.6e-5 -0.000983 -0.000879 -P 5.85413 0.00406 14.65044 0.000983 -4.6e-5 0.000879 -P 5.85785 14.62185 17.55364 0.001204 0.001314 0.00041 -P 11.70714 0.00406 2.91084 -0.000983 -4.6e-5 -0.000879 -P 0.00173 2.92493 11.71943 0.001787 -0.003431 -0.00253 -P 11.70342 2.93942 17.55364 -0.001204 -0.001314 0.00041 -P 17.55722 5.85413 2.91084 4.6e-5 0.000983 -0.000879 -P 2.92493 0.00173 11.71943 -0.003431 0.001787 -0.00253 -P 17.55954 2.92493 5.84185 -0.001787 -0.003431 0.00253 -P 2.93942 11.70342 17.55364 -0.001314 -0.001204 0.00041 -P 5.85413 17.55722 2.91084 0.000983 4.6e-5 -0.000879 -P 2.92493 17.55954 5.84185 -0.003431 -0.001787 0.00253 -P 5.85785 2.93942 0.00764 0.001204 -0.001314 -0.00041 -P 2.93942 5.85785 0.00764 -0.001314 0.001204 -0.00041 -P 0.0 -0.0 8.78064 0.0 0.0 0.0 -P 0.0 8.78064 -0.0 0.0 0.0 0.0 -P 8.78064 -0.0 -0.0 0.0 0.0 0.0 -P 0.0 -0.0 14.63776 0.0 0.0 -0.000558 -P 0.0 14.63383 -0.0 0.0 0.000155 0.0 -P 14.63383 -0.0 -0.0 0.000155 0.0 0.0 -P 0.0 -0.0 2.92351 0.0 0.0 0.000558 -P 0.0 2.92744 -0.0 0.0 -0.000155 0.0 -P 2.92744 -0.0 -0.0 -0.000155 0.0 0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04803768 stress="-6.80035 0.0 0.0 0.0 -6.80035 0.0 0.0 0.0 -8.36106" pbc="T T T" -In 8.78064 8.78064 8.78064 -0.0 0.0 0.0 -In 10.41422 10.41422 10.18775 -0.000243 -0.000243 0.009217 -In 10.41422 7.14705 7.37353 -0.000243 0.000243 -0.009217 -In 7.14705 10.41422 7.37353 0.000243 -0.000243 -0.009217 -In 7.14705 7.14705 10.18775 0.000243 0.000243 0.009217 -In 13.19443 10.2424 7.30063 0.002136 0.002646 0.00159 -In 13.19443 7.31888 10.26064 0.002136 -0.002646 -0.00159 -In 10.2424 13.19443 7.30063 0.002646 0.002136 0.00159 -In 10.22599 7.33528 13.12769 0.003341 -0.003341 0.008168 -In 7.31888 13.19443 10.26064 -0.002646 0.002136 -0.00159 -In 7.33528 10.22599 13.12769 -0.003341 0.003341 0.008168 -In 10.22599 10.22599 4.43358 0.003341 0.003341 -0.008168 -In 10.2424 4.36685 10.26064 0.002646 -0.002136 -0.00159 -In 4.36685 10.2424 10.26064 -0.002136 0.002646 -0.00159 -In 7.33528 7.33528 4.43358 -0.003341 -0.003341 -0.008168 -In 7.31888 4.36685 7.30063 -0.002646 -0.002136 0.00159 -In 4.36685 7.31888 7.30063 -0.002136 -0.002646 0.00159 -In 13.24475 13.24475 10.26148 0.005283 0.005283 0.003291 -In 13.18 10.24324 13.17145 0.009176 0.004202 0.009987 -In 10.24324 13.18 13.17145 0.004202 0.009176 0.009987 -In 13.18 7.31804 4.38982 0.009176 -0.004202 -0.009987 -In 13.24475 4.31653 7.29979 0.005283 -0.005283 -0.003291 -In 7.31804 13.18 4.38982 -0.004202 0.009176 -0.009987 -In 4.31653 13.24475 7.29979 -0.005283 0.005283 -0.003291 -In 7.31804 4.38128 13.17145 -0.004202 -0.009176 0.009987 -In 4.38128 7.31804 13.17145 -0.009176 -0.004202 0.009987 -In 10.24324 4.38128 4.38982 0.004202 -0.009176 -0.009987 -In 4.38128 10.24324 4.38982 -0.009176 0.004202 -0.009987 -In 4.31653 4.31653 10.26148 -0.005283 -0.005283 0.003291 -In 16.10085 10.24662 10.24522 0.000903 0.000832 0.002501 -In 10.24662 16.10085 10.24522 0.000832 0.000903 0.002501 -In 10.24256 10.24256 16.09198 -0.000316 -0.000316 -0.000983 -In 16.10085 7.31465 7.31606 0.000903 -0.000832 -0.002501 -In 13.1695 13.1695 4.38781 -0.001062 -0.001062 0.000959 -In 13.1695 4.39177 13.17347 -0.001062 0.001062 -0.000959 -In 7.31465 16.10085 7.31606 -0.000832 0.000903 -0.002501 -In 7.31871 7.31871 16.09198 0.000316 0.000316 -0.000983 -In 4.39177 13.1695 13.17347 0.001062 -0.001062 -0.000959 -In 10.24256 7.31871 1.46929 -0.000316 0.000316 0.000983 -In 7.31871 10.24256 1.46929 0.000316 -0.000316 0.000983 -In 10.24662 1.46043 7.31606 0.000832 -0.000903 -0.002501 -In 7.31465 1.46043 10.24522 -0.000832 -0.000903 0.002501 -In 1.46043 10.24662 7.31606 -0.000903 0.000832 -0.002501 -In 1.46043 7.31465 10.24522 -0.000903 -0.000832 0.002501 -In 4.39177 4.39177 4.38781 0.001062 0.001062 0.000959 -In 16.10592 13.17448 7.3109 -0.000569 -0.002151 -0.002507 -In 13.17448 16.10592 7.3109 -0.002151 -0.000569 -0.002507 -In 16.108 7.31629 13.18317 0.000228 -0.000698 -0.000787 -In 13.158 7.31971 16.08601 -0.001362 -0.002077 0.000786 -In 7.31629 16.108 13.18317 -0.000698 0.000228 -0.000787 -In 7.31971 13.158 16.08601 -0.002077 -0.001362 0.000786 -In 16.108 10.24499 4.3781 0.000228 0.000698 0.000787 -In 16.10592 4.38679 10.25037 -0.000569 0.002151 0.002507 -In 10.24499 16.108 4.3781 0.000698 0.000228 0.000787 -In 10.24157 4.40328 16.08601 0.002077 0.001362 0.000786 -In 4.38679 16.10592 10.25037 0.002151 -0.000569 0.002507 -In 4.40328 10.24157 16.08601 0.001362 0.002077 0.000786 -In 13.158 10.24157 1.47527 -0.001362 0.002077 -0.000786 -In 10.24157 13.158 1.47527 0.002077 -0.001362 -0.000786 -In 13.17448 1.45536 10.25037 -0.002151 0.000569 0.002507 -In 10.24499 1.45328 13.18317 0.000698 -0.000228 -0.000787 -In 1.45536 13.17448 10.25037 0.000569 -0.002151 0.002507 -In 1.45328 10.24499 13.18317 -0.000228 0.000698 -0.000787 -In 7.31971 4.40328 1.47527 -0.002077 0.001362 -0.000786 -In 7.31629 1.45328 4.3781 -0.000698 -0.000228 0.000787 -In 4.40328 7.31971 1.47527 0.001362 -0.002077 -0.000786 -In 4.38679 1.45536 7.3109 0.002151 0.000569 -0.002507 -In 1.45328 7.31629 4.3781 -0.000228 -0.000698 0.000787 -In 1.45536 4.38679 7.3109 0.000569 0.002151 -0.002507 -In 16.1025 13.17194 13.18521 -0.001051 -0.001197 -0.000976 -In 13.17194 16.1025 13.18521 -0.001197 -0.001051 -0.000976 -In 13.16572 13.16572 16.09863 -0.000928 -0.000928 0.000509 -In 16.1025 4.38933 4.37607 -0.001051 0.001197 0.000976 -In 4.38933 16.1025 4.37607 0.001197 -0.001051 0.000976 -In 4.39555 4.39555 16.09863 0.000928 0.000928 0.000509 -In 13.16572 4.39555 1.46265 -0.000928 0.000928 -0.000509 -In 13.17194 1.45877 4.37607 -0.001197 0.001051 0.000976 -In 4.39555 13.16572 1.46265 0.000928 -0.000928 -0.000509 -In 1.45877 13.17194 4.37607 0.001051 -0.001197 0.000976 -In 4.38933 1.45877 13.18521 0.001197 0.001051 -0.000976 -In 1.45877 4.38933 13.18521 0.001051 0.001197 -0.000976 -In 16.11459 16.11459 10.2547 0.002993 0.002993 0.003648 -In 16.09105 10.24416 16.10852 0.002425 0.000816 0.002172 -In 10.24416 16.09105 16.10852 0.000816 0.002425 0.002172 -In 16.09105 7.31711 1.45275 0.002425 -0.000816 -0.002172 -In 16.11459 1.44668 7.30657 0.002993 -0.002993 -0.003648 -In 7.31711 16.09105 1.45275 -0.000816 0.002425 -0.002172 -In 1.44668 16.11459 7.30657 -0.002993 0.002993 -0.003648 -In 7.31711 1.47022 16.10852 -0.000816 -0.002425 0.002172 -In 1.47022 7.31711 16.10852 -0.002425 -0.000816 0.002172 -In 10.24416 1.47022 1.45275 0.000816 -0.002425 -0.002172 -In 1.47022 10.24416 1.45275 -0.002425 0.000816 -0.002172 -In 1.44668 1.44668 10.2547 -0.002993 -0.002993 0.003648 -In 16.09525 16.09525 4.38178 0.000281 0.000281 6.8e-5 -In 16.09367 4.39127 16.10365 0.000533 0.000941 0.000115 -In 16.09367 13.17001 1.45763 0.000533 -0.000941 -0.000115 -In 4.39127 16.09367 16.10365 0.000941 0.000533 0.000115 -In 13.17001 16.09367 1.45763 -0.000941 0.000533 -0.000115 -In 16.09525 1.46603 13.1795 0.000281 -0.000281 -6.8e-5 -In 13.17001 1.46761 16.10365 -0.000941 -0.000533 0.000115 -In 1.46603 16.09525 13.1795 -0.000281 0.000281 -6.8e-5 -In 1.46761 13.17001 16.10365 -0.000533 -0.000941 0.000115 -In 4.39127 1.46761 1.45763 0.000941 -0.000533 -0.000115 -In 1.46761 4.39127 1.45763 -0.000533 0.000941 -0.000115 -In 1.46603 1.46603 4.38178 -0.000281 -0.000281 6.8e-5 -In 16.09809 16.09809 16.09969 -0.000329 -0.000329 0.000628 -In 16.09809 1.46318 1.46159 -0.000329 0.000329 -0.000628 -In 1.46318 16.09809 1.46159 0.000329 -0.000329 -0.000628 -In 1.46318 1.46318 16.09969 0.000329 0.000329 0.000628 -P 11.83905 11.83905 8.7277 -0.010143 -0.010143 0.011424 -P 11.71451 8.80542 11.68571 0.007086 0.001675 0.005677 -P 8.80542 11.71451 11.68571 0.001675 0.007086 0.005677 -P 11.71451 8.75586 5.87556 0.007086 -0.001675 -0.005677 -P 11.83905 5.72222 8.83357 -0.010143 0.010143 -0.011424 -P 8.75586 11.71451 5.87556 -0.001675 0.007086 -0.005677 -P 8.75586 5.84677 11.68571 -0.001675 -0.007086 0.005677 -P 5.72222 11.83905 8.83357 0.010143 -0.010143 -0.011424 -P 5.84677 8.75586 11.68571 -0.007086 -0.001675 0.005677 -P 8.80542 5.84677 5.87556 0.001675 -0.007086 -0.005677 -P 5.84677 8.80542 5.87556 -0.007086 0.001675 -0.005677 -P 5.72222 5.72222 8.7277 0.010143 0.010143 0.011424 -P 14.64114 8.78064 8.78064 0.006269 0.0 0.0 -P 8.78064 14.64114 8.78064 -0.0 0.006269 0.0 -P 8.78064 8.78064 14.62273 -0.0 0.0 0.005482 -P 8.78064 8.78064 2.93855 -0.0 0.0 -0.005482 -P 8.78064 2.92013 8.78064 -0.0 -0.006269 0.0 -P 2.92013 8.78064 8.78064 -0.006269 0.0 0.0 -P 14.64498 11.71395 11.71337 0.000652 0.00153 -0.000325 -P 11.71395 14.64498 11.71337 0.00153 0.000652 -0.000325 -P 11.70557 11.70557 14.62675 0.001267 0.001267 0.002992 -P 14.6506 11.71103 5.83823 0.001913 0.002004 0.000362 -P 11.71103 14.6506 5.83823 0.002004 0.001913 0.000362 -P 14.6506 5.85025 11.72304 0.001913 -0.002004 -0.000362 -P 11.69078 5.87049 14.60669 0.001601 -0.001601 0.004839 -P 5.85025 14.6506 11.72304 -0.002004 0.001913 -0.000362 -P 5.87049 11.69078 14.60669 -0.001601 0.001601 0.004839 -P 14.64498 5.84733 5.84791 0.000652 -0.00153 0.000325 -P 11.69078 11.69078 2.95458 0.001601 0.001601 -0.004839 -P 11.71103 2.91068 11.72304 0.002004 -0.001913 -0.000362 -P 5.84733 14.64498 5.84791 -0.00153 0.000652 0.000325 -P 5.8557 5.8557 14.62675 -0.001267 -0.001267 0.002992 -P 2.91068 11.71103 11.72304 -0.001913 0.002004 -0.000362 -P 11.70557 5.8557 2.93452 0.001267 -0.001267 -0.002992 -P 11.71395 2.91629 5.84791 0.00153 -0.000652 0.000325 -P 5.8557 11.70557 2.93452 -0.001267 0.001267 -0.002992 -P 2.91629 11.71395 5.84791 -0.000652 0.00153 0.000325 -P 5.84733 2.91629 11.71337 -0.00153 -0.000652 -0.000325 -P 2.91629 5.84733 11.71337 -0.000652 -0.00153 -0.000325 -P 5.87049 5.87049 2.95458 -0.001601 -0.001601 -0.004839 -P 5.85025 2.91068 5.83823 -0.002004 -0.001913 0.000362 -P 2.91068 5.85025 5.83823 -0.001913 -0.002004 0.000362 -P 14.6769 14.6769 8.76618 0.003594 0.003594 -0.00435 -P 14.63834 8.78055 14.63849 0.006382 -0.002899 0.006284 -P 8.78055 14.63834 14.63849 -0.002899 0.006382 0.006284 -P 14.63834 8.78073 2.92279 0.006382 0.002899 -0.006284 -P 14.6769 2.88437 8.7951 0.003594 -0.003594 0.00435 -P 8.78073 14.63834 2.92279 0.002899 0.006382 -0.006284 -P 8.78073 2.92293 14.63849 0.002899 -0.006382 0.006284 -P 2.88437 14.6769 8.7951 -0.003594 0.003594 0.00435 -P 2.92293 8.78073 14.63849 -0.006382 0.002899 0.006284 -P 8.78055 2.92293 2.92279 -0.002899 -0.006382 -0.006284 -P 2.92293 8.78055 2.92279 -0.006382 -0.002899 -0.006284 -P 2.88437 2.88437 8.76618 -0.003594 -0.003594 -0.00435 -P 0.0 11.71042 8.78064 -0.0 0.001188 0.0 -P 0.0 8.78064 11.71102 -0.0 0.0 0.001617 -P 11.71042 -0.0 8.78064 0.001188 0.0 0.0 -P 8.78064 -0.0 11.71102 -0.0 0.0 0.001617 -P 11.70232 8.78064 -0.0 -0.000137 0.0 0.0 -P 8.78064 11.70232 -0.0 -0.0 -0.000137 0.0 -P 0.0 8.78064 5.85026 -0.0 0.0 -0.001617 -P 0.0 5.85085 8.78064 -0.0 -0.001188 0.0 -P 8.78064 -0.0 5.85026 -0.0 0.0 -0.001617 -P 5.85085 -0.0 8.78064 -0.001188 0.0 0.0 -P 8.78064 5.85896 -0.0 -0.0 0.000137 0.0 -P 5.85896 8.78064 -0.0 0.000137 0.0 0.0 -P 14.63209 14.63209 14.64275 -0.000438 -0.000438 0.000206 -P 14.63141 14.63141 2.92134 -0.000158 -0.000158 -0.00015 -P 14.63141 2.92986 14.63994 -0.000158 0.000158 0.00015 -P 2.92986 14.63141 14.63994 0.000158 -0.000158 0.00015 -P 14.63209 2.92919 2.91852 -0.000438 0.000438 -0.000206 -P 2.92919 14.63209 2.91852 0.000438 -0.000438 -0.000206 -P 2.92919 2.92919 14.64275 0.000438 0.000438 0.000206 -P 2.92986 2.92986 2.92134 0.000158 0.000158 -0.00015 -P 17.55946 14.63648 11.71934 -0.00084 0.000991 -0.001091 -P 17.55719 11.70707 14.65044 0.000235 -0.000512 -0.000352 -P 14.63648 17.55946 11.71934 0.000991 -0.00084 -0.001091 -P 14.62194 11.70335 0.00758 0.000512 -0.000525 9.1e-5 -P 11.70707 17.55719 14.65044 -0.000512 0.000235 -0.000352 -P 11.70335 14.62194 0.00758 -0.000525 0.000512 9.1e-5 -P 0.00181 14.63648 5.84194 0.00084 0.000991 0.001091 -P 14.63648 0.00181 5.84194 0.000991 0.00084 0.001091 -P 0.00409 5.8542 14.65044 -0.000235 0.000512 -0.000352 -P 14.62194 5.85793 17.55369 0.000512 0.000525 -9.1e-5 -P 0.00409 11.70707 2.91083 -0.000235 -0.000512 0.000352 -P 5.8542 0.00409 14.65044 0.000512 -0.000235 -0.000352 -P 5.85793 14.62194 17.55369 0.000525 0.000512 -9.1e-5 -P 11.70707 0.00409 2.91083 -0.000512 -0.000235 0.000352 -P 0.00181 2.9248 11.71934 0.00084 -0.000991 -0.001091 -P 11.70335 2.93934 17.55369 -0.000525 -0.000512 -9.1e-5 -P 17.55719 5.8542 2.91083 0.000235 0.000512 0.000352 -P 2.9248 0.00181 11.71934 -0.000991 0.00084 -0.001091 -P 17.55946 2.9248 5.84194 -0.00084 -0.000991 0.001091 -P 2.93934 11.70335 17.55369 -0.000512 -0.000525 -9.1e-5 -P 5.8542 17.55719 2.91083 0.000512 0.000235 0.000352 -P 2.9248 17.55946 5.84194 -0.000991 -0.00084 0.001091 -P 5.85793 2.93934 0.00758 0.000525 -0.000512 9.1e-5 -P 2.93934 5.85793 0.00758 -0.000512 0.000525 9.1e-5 -P 0.0 -0.0 8.78064 -0.0 0.0 0.0 -P 0.0 8.78064 -0.0 -0.0 0.0 0.0 -P 8.78064 -0.0 -0.0 -0.0 0.0 0.0 -P 0.0 -0.0 14.63778 -0.0 0.0 0.000272 -P 0.0 14.63384 -0.0 -0.0 -0.000691 0.0 -P 14.63384 -0.0 -0.0 -0.000691 0.0 0.0 -P 0.0 -0.0 2.92349 -0.0 0.0 -0.000272 -P 0.0 2.92744 -0.0 -0.0 0.000691 0.0 -P 2.92744 -0.0 -0.0 0.000691 0.0 0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04777339 stress="-6.79455 0.0 -0.0 0.0 -6.79455 -0.0 -0.0 -0.0 -8.35156" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -In 10.41512 10.41512 10.18896 -0.01173 -0.01173 0.018247 -In 10.41512 7.14615 7.37232 -0.01173 0.01173 -0.018247 -In 7.14615 10.41512 7.37232 0.01173 -0.01173 -0.018247 -In 7.14615 7.14615 10.18896 0.01173 0.01173 0.018247 -In 13.19487 10.24233 7.30092 -0.000588 0.003622 0.000742 -In 13.19487 7.31895 10.26036 -0.000588 -0.003622 -0.000742 -In 10.24233 13.19487 7.30092 0.003622 -0.000588 0.000742 -In 10.22608 7.3352 13.12833 0.003439 -0.003439 0.005974 -In 7.31895 13.19487 10.26036 -0.003622 -0.000588 -0.000742 -In 7.3352 10.22608 13.12833 -0.003439 0.003439 0.005974 -In 10.22608 10.22608 4.43294 0.003439 0.003439 -0.005974 -In 10.24233 4.3664 10.26036 0.003622 0.000588 -0.000742 -In 4.3664 10.24233 10.26036 0.000588 0.003622 -0.000742 -In 7.3352 7.3352 4.43294 -0.003439 -0.003439 -0.005974 -In 7.31895 4.3664 7.30092 -0.003622 0.000588 0.000742 -In 4.3664 7.31895 7.30092 0.000588 -0.003622 0.000742 -In 13.24557 13.24557 10.26209 -0.001548 -0.001548 -0.007887 -In 13.18085 10.24355 13.17249 0.007124 0.002345 0.006422 -In 10.24355 13.18085 13.17249 0.002345 0.007124 0.006422 -In 13.18085 7.31772 4.38879 0.007124 -0.002345 -0.006422 -In 13.24557 4.3157 7.29918 -0.001548 0.001548 0.007887 -In 7.31772 13.18085 4.38879 -0.002345 0.007124 -0.006422 -In 4.3157 13.24557 7.29918 0.001548 -0.001548 0.007887 -In 7.31772 4.38043 13.17249 -0.002345 -0.007124 0.006422 -In 4.38043 7.31772 13.17249 -0.007124 -0.002345 0.006422 -In 10.24355 4.38043 4.38879 0.002345 -0.007124 -0.006422 -In 4.38043 10.24355 4.38879 -0.007124 0.002345 -0.006422 -In 4.3157 4.3157 10.26209 0.001548 0.001548 -0.007887 -In 16.10087 10.24665 10.24537 0.00172 0.001464 0.001906 -In 10.24665 16.10087 10.24537 0.001464 0.00172 0.001906 -In 10.24257 10.24257 16.09181 -0.000256 -0.000256 0.000775 -In 16.10087 7.31462 7.3159 0.00172 -0.001464 -0.001906 -In 13.16947 13.16947 4.38782 -0.001117 -0.001117 0.000755 -In 13.16947 4.39181 13.17345 -0.001117 0.001117 -0.000755 -In 7.31462 16.10087 7.3159 -0.001464 0.00172 -0.001906 -In 7.3187 7.3187 16.09181 0.000256 0.000256 0.000775 -In 4.39181 13.16947 13.17345 0.001117 -0.001117 -0.000755 -In 10.24257 7.3187 1.46947 -0.000256 0.000256 -0.000775 -In 7.3187 10.24257 1.46947 0.000256 -0.000256 -0.000775 -In 10.24665 1.4604 7.3159 0.001464 -0.00172 -0.001906 -In 7.31462 1.4604 10.24537 -0.001464 -0.00172 0.001906 -In 1.4604 10.24665 7.3159 -0.00172 0.001464 -0.001906 -In 1.4604 7.31462 10.24537 -0.00172 -0.001464 0.001906 -In 4.39181 4.39181 4.38782 0.001117 0.001117 0.000755 -In 16.10577 13.17429 7.31076 0.001712 -0.00037 -0.001999 -In 13.17429 16.10577 7.31076 -0.00037 0.001712 -0.001999 -In 16.10784 7.31617 13.18312 0.002208 0.000643 -0.000239 -In 13.15794 7.3196 16.0859 -0.001 -0.001433 0.002967 -In 7.31617 16.10784 13.18312 0.000643 0.002208 -0.000239 -In 7.3196 13.15794 16.0859 -0.001433 -0.001 0.002967 -In 16.10784 10.24511 4.37815 0.002208 -0.000643 0.000239 -In 16.10577 4.38699 10.25051 0.001712 0.00037 0.001999 -In 10.24511 16.10784 4.37815 -0.000643 0.002208 0.000239 -In 10.24167 4.40333 16.0859 0.001433 0.001 0.002967 -In 4.38699 16.10577 10.25051 0.00037 0.001712 0.001999 -In 4.40333 10.24167 16.0859 0.001 0.001433 0.002967 -In 13.15794 10.24167 1.47537 -0.001 0.001433 -0.002967 -In 10.24167 13.15794 1.47537 0.001433 -0.001 -0.002967 -In 13.17429 1.45551 10.25051 -0.00037 -0.001712 0.001999 -In 10.24511 1.45344 13.18312 -0.000643 -0.002208 -0.000239 -In 1.45551 13.17429 10.25051 -0.001712 -0.00037 0.001999 -In 1.45344 10.24511 13.18312 -0.002208 -0.000643 -0.000239 -In 7.3196 4.40333 1.47537 -0.001433 0.001 -0.002967 -In 7.31617 1.45344 4.37815 0.000643 -0.002208 0.000239 -In 4.40333 7.3196 1.47537 0.001 -0.001433 -0.002967 -In 4.38699 1.45551 7.31076 0.00037 -0.001712 -0.001999 -In 1.45344 7.31617 4.37815 -0.002208 0.000643 0.000239 -In 1.45551 4.38699 7.31076 -0.001712 0.00037 -0.001999 -In 16.10236 13.17185 13.18519 0.00044 -0.000265 -0.001558 -In 13.17185 16.10236 13.18519 -0.000265 0.00044 -0.001558 -In 13.16561 13.16561 16.0986 3.9e-5 3.9e-5 0.001548 -In 16.10236 4.38943 4.37609 0.00044 0.000265 0.001558 -In 4.38943 16.10236 4.37609 0.000265 0.00044 0.001558 -In 4.39566 4.39566 16.0986 -3.9e-5 -3.9e-5 0.001548 -In 13.16561 4.39566 1.46267 3.9e-5 -3.9e-5 -0.001548 -In 13.17185 1.45892 4.37609 -0.000265 -0.00044 0.001558 -In 4.39566 13.16561 1.46267 -3.9e-5 3.9e-5 -0.001548 -In 1.45892 13.17185 4.37609 -0.00044 -0.000265 0.001558 -In 4.38943 1.45892 13.18519 0.000265 -0.00044 -0.001558 -In 1.45892 4.38943 13.18519 -0.00044 0.000265 -0.001558 -In 16.11465 16.11465 10.25478 0.004513 0.004513 0.003103 -In 16.09113 10.24417 16.10853 0.00375 0.000622 0.00397 -In 10.24417 16.09113 16.10853 0.000622 0.00375 0.00397 -In 16.09113 7.3171 1.45274 0.00375 -0.000622 -0.00397 -In 16.11465 1.44662 7.30649 0.004513 -0.004513 -0.003103 -In 7.3171 16.09113 1.45274 -0.000622 0.00375 -0.00397 -In 1.44662 16.11465 7.30649 -0.004513 0.004513 -0.003103 -In 7.3171 1.47014 16.10853 -0.000622 -0.00375 0.00397 -In 1.47014 7.3171 16.10853 -0.00375 -0.000622 0.00397 -In 10.24417 1.47014 1.45274 0.000622 -0.00375 -0.00397 -In 1.47014 10.24417 1.45274 -0.00375 0.000622 -0.00397 -In 1.44662 1.44662 10.25478 -0.004513 -0.004513 0.003103 -In 16.09525 16.09525 4.38171 0.000704 0.000704 0.001077 -In 16.09371 4.39136 16.10359 0.00046 0.000379 0.000918 -In 16.09371 13.16992 1.45769 0.00046 -0.000379 -0.000918 -In 4.39136 16.09371 16.10359 0.000379 0.00046 0.000918 -In 13.16992 16.09371 1.45769 -0.000379 0.00046 -0.000918 -In 16.09525 1.46603 13.17957 0.000704 -0.000704 -0.001077 -In 13.16992 1.46757 16.10359 -0.000379 -0.00046 0.000918 -In 1.46603 16.09525 13.17957 -0.000704 0.000704 -0.001077 -In 1.46757 13.16992 16.10359 -0.00046 -0.000379 0.000918 -In 4.39136 1.46757 1.45769 0.000379 -0.00046 -0.000918 -In 1.46757 4.39136 1.45769 -0.00046 0.000379 -0.000918 -In 1.46603 1.46603 4.38171 -0.000704 -0.000704 0.001077 -In 16.09805 16.09805 16.09973 0.000179 0.000179 0.000469 -In 16.09805 1.46323 1.46155 0.000179 -0.000179 -0.000469 -In 1.46323 16.09805 1.46155 -0.000179 0.000179 -0.000469 -In 1.46323 1.46323 16.09973 -0.000179 -0.000179 0.000469 -P 11.83867 11.83867 8.7277 0.000377 0.000377 0.014759 -P 11.71602 8.80443 11.68741 -0.000119 0.011871 -0.003088 -P 8.80443 11.71602 11.68741 0.011871 -0.000119 -0.003088 -P 11.71602 8.75685 5.87386 -0.000119 -0.011871 0.003088 -P 11.83867 5.72261 8.83357 0.000377 -0.000377 -0.014759 -P 8.75685 11.71602 5.87386 -0.011871 -0.000119 0.003088 -P 8.75685 5.84526 11.68741 -0.011871 0.000119 -0.003088 -P 5.72261 11.83867 8.83357 -0.000377 0.000377 -0.014759 -P 5.84526 8.75685 11.68741 0.000119 -0.011871 -0.003088 -P 8.80443 5.84526 5.87386 0.011871 0.000119 0.003088 -P 5.84526 8.80443 5.87386 0.000119 0.011871 0.003088 -P 5.72261 5.72261 8.7277 -0.000377 -0.000377 0.014759 -P 14.64148 8.78064 8.78064 0.006323 -0.0 -0.0 -P 8.78064 14.64148 8.78064 0.0 0.006323 -0.0 -P 8.78064 8.78064 14.62273 0.0 -0.0 0.006508 -P 8.78064 8.78064 2.93854 0.0 -0.0 -0.006508 -P 8.78064 2.91979 8.78064 0.0 -0.006323 -0.0 -P 2.91979 8.78064 8.78064 -0.006323 -0.0 -0.0 -P 14.64475 11.714 11.71326 0.00397 0.000364 0.00201 -P 11.714 14.64475 11.71326 0.000364 0.00397 0.00201 -P 11.70561 11.70561 14.62663 0.001481 0.001481 0.006099 -P 14.65065 11.71091 5.8383 0.000684 0.003839 -0.00015 -P 11.71091 14.65065 5.8383 0.003839 0.000684 -0.00015 -P 14.65065 5.85036 11.72298 0.000684 -0.003839 0.00015 -P 11.69067 5.8706 14.60682 0.004441 -0.004441 0.005736 -P 5.85036 14.65065 11.72298 -0.003839 0.000684 0.00015 -P 5.8706 11.69067 14.60682 -0.004441 0.004441 0.005736 -P 14.64475 5.84727 5.84802 0.00397 -0.000364 -0.00201 -P 11.69067 11.69067 2.95446 0.004441 0.004441 -0.005736 -P 11.71091 2.91063 11.72298 0.003839 -0.000684 0.00015 -P 5.84727 14.64475 5.84802 -0.000364 0.00397 -0.00201 -P 5.85566 5.85566 14.62663 -0.001481 -0.001481 0.006099 -P 2.91063 11.71091 11.72298 -0.000684 0.003839 0.00015 -P 11.70561 5.85566 2.93465 0.001481 -0.001481 -0.006099 -P 11.714 2.91652 5.84802 0.000364 -0.00397 -0.00201 -P 5.85566 11.70561 2.93465 -0.001481 0.001481 -0.006099 -P 2.91652 11.714 5.84802 -0.00397 0.000364 -0.00201 -P 5.84727 2.91652 11.71326 -0.000364 -0.00397 0.00201 -P 2.91652 5.84727 11.71326 -0.00397 -0.000364 0.00201 -P 5.8706 5.8706 2.95446 -0.004441 -0.004441 -0.005736 -P 5.85036 2.91063 5.8383 -0.003839 -0.000684 -0.00015 -P 2.91063 5.85036 5.8383 -0.000684 -0.003839 -0.00015 -P 14.67733 14.67733 8.76603 0.001099 0.001099 -0.00483 -P 14.63871 8.78051 14.63889 0.006519 -0.004334 0.006153 -P 8.78051 14.63871 14.63889 -0.004334 0.006519 0.006153 -P 14.63871 8.78077 2.92238 0.006519 0.004334 -0.006153 -P 14.67733 2.88394 8.79525 0.001099 -0.001099 0.00483 -P 8.78077 14.63871 2.92238 0.004334 0.006519 -0.006153 -P 8.78077 2.92257 14.63889 0.004334 -0.006519 0.006153 -P 2.88394 14.67733 8.79525 -0.001099 0.001099 0.00483 -P 2.92257 8.78077 14.63889 -0.006519 0.004334 0.006153 -P 8.78051 2.92257 2.92238 -0.004334 -0.006519 -0.006153 -P 2.92257 8.78051 2.92238 -0.006519 -0.004334 -0.006153 -P 2.88394 2.88394 8.76603 -0.001099 -0.001099 -0.00483 -P 0.0 11.71041 8.78064 0.0 0.001221 -0.0 -P 0.0 8.78064 11.711 0.0 -0.0 0.003409 -P 11.71041 -0.0 8.78064 0.001221 -0.0 -0.0 -P 8.78064 -0.0 11.711 0.0 -0.0 0.003409 -P 11.70227 8.78064 -0.0 0.000512 -0.0 -0.0 -P 8.78064 11.70227 -0.0 0.0 0.000512 -0.0 -P 0.0 8.78064 5.85027 0.0 -0.0 -0.003409 -P 0.0 5.85086 8.78064 0.0 -0.001221 -0.0 -P 8.78064 -0.0 5.85027 0.0 -0.0 -0.003409 -P 5.85086 -0.0 8.78064 -0.001221 -0.0 -0.0 -P 8.78064 5.85901 -0.0 0.0 -0.000512 -0.0 -P 5.85901 8.78064 -0.0 -0.000512 -0.0 -0.0 -P 14.6321 14.6321 14.64276 -0.001295 -0.001295 0.000434 -P 14.63147 14.63147 2.92129 -0.001276 -0.001276 0.000351 -P 14.63147 2.9298 14.63998 -0.001276 0.001276 -0.000351 -P 2.9298 14.63147 14.63998 0.001276 -0.001276 -0.000351 -P 14.6321 2.92918 2.91851 -0.001295 0.001295 -0.000434 -P 2.92918 14.6321 2.91851 0.001295 -0.001295 -0.000434 -P 2.92918 2.92918 14.64276 0.001295 0.001295 0.000434 -P 2.9298 2.9298 2.92129 0.001276 0.001276 0.000351 -P 17.55939 14.63659 11.71925 -2.1e-5 -0.001122 0.000162 -P 17.55716 11.70701 14.65045 0.000404 -0.000101 -0.001416 -P 14.63659 17.55939 11.71925 -0.001122 -2.1e-5 0.000162 -P 14.62202 11.70328 0.00753 -0.000182 6.3e-5 0.000537 -P 11.70701 17.55716 14.65045 -0.000101 0.000404 -0.001416 -P 11.70328 14.62202 0.00753 6.3e-5 -0.000182 0.000537 -P 0.00189 14.63659 5.84202 2.1e-5 -0.001122 -0.000162 -P 14.63659 0.00189 5.84202 -0.001122 2.1e-5 -0.000162 -P 0.00412 5.85427 14.65045 -0.000404 0.000101 -0.001416 -P 14.62202 5.85799 17.55374 -0.000182 -6.3e-5 -0.000537 -P 0.00412 11.70701 2.91082 -0.000404 -0.000101 0.001416 -P 5.85427 0.00412 14.65045 0.000101 -0.000404 -0.001416 -P 5.85799 14.62202 17.55374 -6.3e-5 -0.000182 -0.000537 -P 11.70701 0.00412 2.91082 -0.000101 -0.000404 0.001416 -P 0.00189 2.92468 11.71925 2.1e-5 0.001122 0.000162 -P 11.70328 2.93926 17.55374 6.3e-5 0.000182 -0.000537 -P 17.55716 5.85427 2.91082 0.000404 0.000101 0.001416 -P 2.92468 0.00189 11.71925 0.001122 2.1e-5 0.000162 -P 17.55939 2.92468 5.84202 -2.1e-5 0.001122 -0.000162 -P 2.93926 11.70328 17.55374 0.000182 6.3e-5 -0.000537 -P 5.85427 17.55716 2.91082 0.000101 0.000404 0.001416 -P 2.92468 17.55939 5.84202 0.001122 -2.1e-5 -0.000162 -P 5.85799 2.93926 0.00753 -6.3e-5 0.000182 0.000537 -P 2.93926 5.85799 0.00753 0.000182 -6.3e-5 0.000537 -P 0.0 -0.0 8.78064 0.0 -0.0 -0.0 -P 0.0 8.78064 -0.0 0.0 -0.0 -0.0 -P 8.78064 -0.0 -0.0 0.0 -0.0 -0.0 -P 0.0 -0.0 14.6378 0.0 -0.0 0.000995 -P 0.0 14.63385 -0.0 0.0 -0.001432 -0.0 -P 14.63385 -0.0 -0.0 -0.001432 -0.0 -0.0 -P 0.0 -0.0 2.92348 0.0 -0.0 -0.000995 -P 0.0 2.92743 -0.0 0.0 0.001432 -0.0 -P 2.92743 -0.0 -0.0 0.001432 -0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.04713267 stress="-6.79182 0.0 -0.0 0.0 -6.79182 -0.0 -0.0 -0.0 -8.3356" pbc="T T T" -In 8.78064 8.78064 8.78064 0.0 0.0 0.0 -In 10.41472 10.41472 10.19117 -0.010638 -0.010638 0.011631 -In 10.41472 7.14655 7.37011 -0.010638 0.010638 -0.011631 -In 7.14655 10.41472 7.37011 0.010638 -0.010638 -0.011631 -In 7.14655 7.14655 10.19117 0.010638 0.010638 0.011631 -In 13.1951 10.24257 7.30115 -0.002987 0.002359 0.002378 -In 13.1951 7.3187 10.26013 -0.002987 -0.002359 -0.002378 -In 10.24257 13.1951 7.30115 0.002359 -0.002987 0.002378 -In 10.2264 7.33487 13.1292 0.002205 -0.002205 -6.6e-5 -In 7.3187 13.1951 10.26013 -0.002359 -0.002987 -0.002378 -In 7.33487 10.2264 13.1292 -0.002205 0.002205 -6.6e-5 -In 10.2264 10.2264 4.43207 0.002205 0.002205 6.6e-5 -In 10.24257 4.36618 10.26013 0.002359 0.002987 -0.002378 -In 4.36618 10.24257 10.26013 0.002987 0.002359 -0.002378 -In 7.33487 7.33487 4.43207 -0.002205 -0.002205 6.6e-5 -In 7.3187 4.36618 7.30115 -0.002359 0.002987 0.002378 -In 4.36618 7.3187 7.30115 0.002987 -0.002359 0.002378 -In 13.24595 13.24595 10.26183 -0.00108 -0.00108 -0.006129 -In 13.18194 10.24393 13.17363 0.005471 0.000136 0.004735 -In 10.24393 13.18194 13.17363 0.000136 0.005471 0.004735 -In 13.18194 7.31734 4.38764 0.005471 -0.000136 -0.004735 -In 13.24595 4.31532 7.29945 -0.00108 0.00108 0.006129 -In 7.31734 13.18194 4.38764 -0.000136 0.005471 -0.004735 -In 4.31532 13.24595 7.29945 0.00108 -0.00108 0.006129 -In 7.31734 4.37933 13.17363 -0.000136 -0.005471 0.004735 -In 4.37933 7.31734 13.17363 -0.005471 -0.000136 0.004735 -In 10.24393 4.37933 4.38764 0.000136 -0.005471 -0.004735 -In 4.37933 10.24393 4.38764 -0.005471 0.000136 -0.004735 -In 4.31532 4.31532 10.26183 0.00108 0.00108 -0.006129 -In 16.10102 10.24679 10.24562 0.002531 0.000922 0.001104 -In 10.24679 16.10102 10.24562 0.000922 0.002531 0.001104 -In 10.24256 10.24256 16.09176 0.000291 0.000291 0.002774 -In 16.10102 7.31449 7.31565 0.002531 -0.000922 -0.001104 -In 13.16935 13.16935 4.38789 0.000595 0.000595 -0.000116 -In 13.16935 4.39192 13.17338 0.000595 -0.000595 0.000116 -In 7.31449 16.10102 7.31565 -0.000922 0.002531 -0.001104 -In 7.31872 7.31872 16.09176 -0.000291 -0.000291 0.002774 -In 4.39192 13.16935 13.17338 -0.000595 0.000595 0.000116 -In 10.24256 7.31872 1.46951 0.000291 -0.000291 -0.002774 -In 7.31872 10.24256 1.46951 -0.000291 0.000291 -0.002774 -In 10.24679 1.46025 7.31565 0.000922 -0.002531 -0.001104 -In 7.31449 1.46025 10.24562 -0.000922 -0.002531 0.001104 -In 1.46025 10.24679 7.31565 -0.002531 0.000922 -0.001104 -In 1.46025 7.31449 10.24562 -0.002531 -0.000922 0.001104 -In 4.39192 4.39192 4.38789 -0.000595 -0.000595 -0.000116 -In 16.10582 13.17414 7.31051 0.002486 0.001371 4.9e-5 -In 13.17414 16.10582 7.31051 0.001371 0.002486 4.9e-5 -In 16.10792 7.31615 13.18307 0.001482 -0.000176 -0.000244 -In 13.15783 7.31942 16.08608 0.000984 0.000331 0.003843 -In 7.31615 16.10792 13.18307 -0.000176 0.001482 -0.000244 -In 7.31942 13.15783 16.08608 0.000331 0.000984 0.003843 -In 16.10792 10.24513 4.3782 0.001482 0.000176 0.000244 -In 16.10582 4.38713 10.25076 0.002486 -0.001371 -4.9e-5 -In 10.24513 16.10792 4.3782 0.000176 0.001482 0.000244 -In 10.24185 4.40344 16.08608 -0.000331 -0.000984 0.003843 -In 4.38713 16.10582 10.25076 -0.001371 0.002486 -4.9e-5 -In 4.40344 10.24185 16.08608 -0.000984 -0.000331 0.003843 -In 13.15783 10.24185 1.4752 0.000984 -0.000331 -0.003843 -In 10.24185 13.15783 1.4752 -0.000331 0.000984 -0.003843 -In 13.17414 1.45546 10.25076 0.001371 -0.002486 -4.9e-5 -In 10.24513 1.45336 13.18307 0.000176 -0.001482 -0.000244 -In 1.45546 13.17414 10.25076 -0.002486 0.001371 -4.9e-5 -In 1.45336 10.24513 13.18307 -0.001482 0.000176 -0.000244 -In 7.31942 4.40344 1.4752 0.000331 -0.000984 -0.003843 -In 7.31615 1.45336 4.3782 -0.000176 -0.001482 0.000244 -In 4.40344 7.31942 1.4752 -0.000984 0.000331 -0.003843 -In 4.38713 1.45546 7.31051 -0.001371 -0.002486 4.9e-5 -In 1.45336 7.31615 4.3782 -0.001482 -0.000176 0.000244 -In 1.45546 4.38713 7.31051 -0.002486 -0.001371 4.9e-5 -In 16.10231 13.17177 13.18505 0.000978 0.001279 0.000258 -In 13.17177 16.10231 13.18505 0.001279 0.000978 0.000258 -In 13.16555 13.16555 16.09871 0.001632 0.001632 0.002716 -In 16.10231 4.38951 4.37622 0.000978 -0.001279 -0.000258 -In 4.38951 16.10231 4.37622 -0.001279 0.000978 -0.000258 -In 4.39573 4.39573 16.09871 -0.001632 -0.001632 0.002716 -In 13.16555 4.39573 1.46256 0.001632 -0.001632 -0.002716 -In 13.17177 1.45897 4.37622 0.001279 -0.000978 -0.000258 -In 4.39573 13.16555 1.46256 -0.001632 0.001632 -0.002716 -In 1.45897 13.17177 4.37622 -0.000978 0.001279 -0.000258 -In 4.38951 1.45897 13.18505 -0.001279 -0.000978 0.000258 -In 1.45897 4.38951 13.18505 -0.000978 -0.001279 0.000258 -In 16.11505 16.11505 10.25508 0.001121 0.001121 0.000522 -In 16.09148 10.24423 16.10886 0.003271 0.001742 0.003203 -In 10.24423 16.09148 16.10886 0.001742 0.003271 0.003203 -In 16.09148 7.31704 1.45242 0.003271 -0.001742 -0.003203 -In 16.11505 1.44622 7.30619 0.001121 -0.001121 -0.000522 -In 7.31704 16.09148 1.45242 -0.001742 0.003271 -0.003203 -In 1.44622 16.11505 7.30619 -0.001121 0.001121 -0.000522 -In 7.31704 1.46979 16.10886 -0.001742 -0.003271 0.003203 -In 1.46979 7.31704 16.10886 -0.003271 -0.001742 0.003203 -In 10.24423 1.46979 1.45242 0.001742 -0.003271 -0.003203 -In 1.46979 10.24423 1.45242 -0.003271 0.001742 -0.003203 -In 1.44622 1.44622 10.25508 -0.001121 -0.001121 0.000522 -In 16.0953 16.0953 4.38175 -0.00017 -0.00017 0.00034 -In 16.09377 4.39144 16.10363 -0.0003 -0.000134 -0.000337 -In 16.09377 13.16984 1.45765 -0.0003 0.000134 0.000337 -In 4.39144 16.09377 16.10363 -0.000134 -0.0003 -0.000337 -In 13.16984 16.09377 1.45765 0.000134 -0.0003 0.000337 -In 16.0953 1.46597 13.17952 -0.00017 0.00017 -0.00034 -In 13.16984 1.46751 16.10363 0.000134 0.0003 -0.000337 -In 1.46597 16.0953 13.17952 0.00017 -0.00017 -0.00034 -In 1.46751 13.16984 16.10363 0.0003 0.000134 -0.000337 -In 4.39144 1.46751 1.45765 -0.000134 0.0003 0.000337 -In 1.46751 4.39144 1.45765 0.0003 -0.000134 0.000337 -In 1.46597 1.46597 4.38175 0.00017 0.00017 0.00034 -In 16.09803 16.09803 16.09979 -0.000482 -0.000482 3.0e-5 -In 16.09803 1.46324 1.46149 -0.000482 0.000482 -3.0e-5 -In 1.46324 16.09803 1.46149 0.000482 -0.000482 -3.0e-5 -In 1.46324 1.46324 16.09979 0.000482 0.000482 3.0e-5 -P 11.83846 11.83846 8.72889 -0.003652 -0.003652 0.010507 -P 11.71692 8.80478 11.6882 -0.000105 0.005498 0.000324 -P 8.80478 11.71692 11.6882 0.005498 -0.000105 0.000324 -P 11.71692 8.75649 5.87307 -0.000105 -0.005498 -0.000324 -P 11.83846 5.72281 8.83238 -0.003652 0.003652 -0.010507 -P 8.75649 11.71692 5.87307 -0.005498 -0.000105 -0.000324 -P 8.75649 5.84435 11.6882 -0.005498 0.000105 0.000324 -P 5.72281 11.83846 8.83238 0.003652 -0.003652 -0.010507 -P 5.84435 8.75649 11.6882 0.000105 -0.005498 0.000324 -P 8.80478 5.84435 5.87307 0.005498 0.000105 -0.000324 -P 5.84435 8.80478 5.87307 0.000105 0.005498 -0.000324 -P 5.72281 5.72281 8.72889 0.003652 0.003652 0.010507 -P 14.6422 8.78064 8.78064 0.002765 0.0 0.0 -P 8.78064 14.6422 8.78064 0.0 0.002765 0.0 -P 8.78064 8.78064 14.62326 0.0 0.0 0.002726 -P 8.78064 8.78064 2.93802 0.0 0.0 -0.002726 -P 8.78064 2.91908 8.78064 0.0 -0.002765 0.0 -P 2.91908 8.78064 8.78064 -0.002765 0.0 0.0 -P 14.64493 11.71406 11.71335 0.002561 0.001452 0.000845 -P 11.71406 14.64493 11.71335 0.001452 0.002561 0.000845 -P 11.70576 11.70576 14.62704 0.00076 0.00076 0.004751 -P 14.65074 11.71115 5.83833 -0.000313 0.001152 -0.001441 -P 11.71115 14.65074 5.83833 0.001152 -0.000313 -0.001441 -P 14.65074 5.85012 11.72295 -0.000313 -0.001152 0.001441 -P 11.69097 5.87031 14.60735 0.003935 -0.003935 0.00366 -P 5.85012 14.65074 11.72295 -0.001152 -0.000313 0.001441 -P 5.87031 11.69097 14.60735 -0.003935 0.003935 0.00366 -P 14.64493 5.84721 5.84793 0.002561 -0.001452 -0.000845 -P 11.69097 11.69097 2.95392 0.003935 0.003935 -0.00366 -P 11.71115 2.91054 11.72295 0.001152 0.000313 0.001441 -P 5.84721 14.64493 5.84793 -0.001452 0.002561 -0.000845 -P 5.85552 5.85552 14.62704 -0.00076 -0.00076 0.004751 -P 2.91054 11.71115 11.72295 0.000313 0.001152 0.001441 -P 11.70576 5.85552 2.93423 0.00076 -0.00076 -0.004751 -P 11.71406 2.91634 5.84793 0.001452 -0.002561 -0.000845 -P 5.85552 11.70576 2.93423 -0.00076 0.00076 -0.004751 -P 2.91634 11.71406 5.84793 -0.002561 0.001452 -0.000845 -P 5.84721 2.91634 11.71335 -0.001452 -0.002561 0.000845 -P 2.91634 5.84721 11.71335 -0.002561 -0.001452 0.000845 -P 5.87031 5.87031 2.95392 -0.003935 -0.003935 -0.00366 -P 5.85012 2.91054 5.83833 -0.001152 0.000313 -0.001441 -P 2.91054 5.85012 5.83833 0.000313 -0.001152 -0.001441 -P 14.67768 14.67768 8.76555 0.001512 0.001512 -0.00146 -P 14.63945 8.78013 14.63963 0.003315 -0.003394 0.004617 -P 8.78013 14.63945 14.63963 -0.003394 0.003315 0.004617 -P 14.63945 8.78114 2.92164 0.003315 0.003394 -0.004617 -P 14.67768 2.8836 8.79573 0.001512 -0.001512 0.00146 -P 8.78114 14.63945 2.92164 0.003394 0.003315 -0.004617 -P 8.78114 2.92182 14.63963 0.003394 -0.003315 0.004617 -P 2.8836 14.67768 8.79573 -0.001512 0.001512 0.00146 -P 2.92182 8.78114 14.63963 -0.003315 0.003394 0.004617 -P 8.78013 2.92182 2.92164 -0.003394 -0.003315 -0.004617 -P 2.92182 8.78013 2.92164 -0.003315 -0.003394 -0.004617 -P 2.8836 2.8836 8.76555 -0.001512 -0.001512 -0.00146 -P 0.0 11.71051 8.78064 0.0 0.000824 0.0 -P 0.0 8.78064 11.71127 0.0 0.0 0.001723 -P 11.71051 -0.0 8.78064 0.000824 0.0 0.0 -P 8.78064 -0.0 11.71127 0.0 0.0 0.001723 -P 11.70227 8.78064 -0.0 8.7e-5 0.0 0.0 -P 8.78064 11.70227 -0.0 0.0 8.7e-5 0.0 -P 0.0 8.78064 5.85 0.0 0.0 -0.001723 -P 0.0 5.85077 8.78064 0.0 -0.000824 0.0 -P 8.78064 -0.0 5.85 0.0 0.0 -0.001723 -P 5.85077 -0.0 8.78064 -0.000824 0.0 0.0 -P 8.78064 5.859 -0.0 0.0 -8.7e-5 0.0 -P 5.859 8.78064 -0.0 -8.7e-5 0.0 0.0 -P 14.632 14.632 14.64281 -0.00074 -0.00074 -8.1e-5 -P 14.63141 14.63141 2.92129 -0.000787 -0.000787 0.000391 -P 14.63141 2.92987 14.63998 -0.000787 0.000787 -0.000391 -P 2.92987 14.63141 14.63998 0.000787 -0.000787 -0.000391 -P 14.632 2.92927 2.91847 -0.00074 0.00074 8.1e-5 -P 2.92927 14.632 2.91847 0.00074 -0.00074 8.1e-5 -P 2.92927 2.92927 14.64281 0.00074 0.00074 -8.1e-5 -P 2.92987 2.92987 2.92129 0.000787 0.000787 0.000391 -P 17.55934 14.63657 11.71922 0.000449 -0.000856 0.001495 -P 17.55717 11.70696 14.65034 -8.2e-5 0.00084 -0.000584 -P 14.63657 17.55934 11.71922 -0.000856 0.000449 0.001495 -P 14.62205 11.70325 0.00755 0.000349 0.000749 -8.1e-5 -P 11.70696 17.55717 14.65034 0.00084 -8.2e-5 -0.000584 -P 11.70325 14.62205 0.00755 0.000749 0.000349 -8.1e-5 -P 0.00193 14.63657 5.84206 -0.000449 -0.000856 -0.001495 -P 14.63657 0.00193 5.84206 -0.000856 -0.000449 -0.001495 -P 0.0041 5.85431 14.65034 8.2e-5 -0.00084 -0.000584 -P 14.62205 5.85803 17.55373 0.000349 -0.000749 8.1e-5 -P 0.0041 11.70696 2.91093 8.2e-5 0.00084 0.000584 -P 5.85431 0.0041 14.65034 -0.00084 8.2e-5 -0.000584 -P 5.85803 14.62205 17.55373 -0.000749 0.000349 8.1e-5 -P 11.70696 0.0041 2.91093 0.00084 8.2e-5 0.000584 -P 0.00193 2.9247 11.71922 -0.000449 0.000856 0.001495 -P 11.70325 2.93923 17.55373 0.000749 -0.000349 8.1e-5 -P 17.55717 5.85431 2.91093 -8.2e-5 -0.00084 0.000584 -P 2.9247 0.00193 11.71922 0.000856 -0.000449 0.001495 -P 17.55934 2.9247 5.84206 0.000449 0.000856 -0.001495 -P 2.93923 11.70325 17.55373 -0.000349 0.000749 8.1e-5 -P 5.85431 17.55717 2.91093 -0.00084 -8.2e-5 0.000584 -P 2.9247 17.55934 5.84206 0.000856 0.000449 -0.001495 -P 5.85803 2.93923 0.00755 -0.000749 -0.000349 -8.1e-5 -P 2.93923 5.85803 0.00755 -0.000349 -0.000749 -8.1e-5 -P 0.0 -0.0 8.78064 0.0 0.0 0.0 -P 0.0 8.78064 -0.0 0.0 0.0 0.0 -P 8.78064 -0.0 -0.0 0.0 0.0 0.0 -P 0.0 -0.0 14.63789 0.0 0.0 0.000663 -P 0.0 14.63374 -0.0 0.0 -0.000618 0.0 -P 14.63374 -0.0 -0.0 -0.000618 0.0 0.0 -P 0.0 -0.0 2.92339 0.0 0.0 -0.000663 -P 0.0 2.92754 -0.0 0.0 0.000618 0.0 -P 2.92754 -0.0 -0.0 0.000618 0.0 0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1040.0452335 stress="-6.79673 0.0 0.0 0.0 -6.79673 -0.0 0.0 -0.0 -8.31586" pbc="T T T" -In 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -In 10.41398 10.41398 10.19528 -0.008589 -0.008589 -0.00121 -In 10.41398 7.14729 7.36599 -0.008589 0.008589 0.00121 -In 7.14729 10.41398 7.36599 0.008589 -0.008589 0.00121 -In 7.14729 7.14729 10.19528 0.008589 0.008589 -0.00121 -In 13.19552 10.24304 7.30158 -0.007764 -0.000207 0.005131 -In 13.19552 7.31824 10.25969 -0.007764 0.000207 -0.005131 -In 10.24304 13.19552 7.30158 -0.000207 -0.007764 0.005131 -In 10.22702 7.33426 13.13082 -7.1e-5 7.1e-5 -0.011334 -In 7.31824 13.19552 10.25969 0.000207 -0.007764 -0.005131 -In 7.33426 10.22702 13.13082 7.1e-5 -7.1e-5 -0.011334 -In 10.22702 10.22702 4.43045 -7.1e-5 -7.1e-5 0.011334 -In 10.24304 4.36576 10.25969 -0.000207 0.007764 -0.005131 -In 4.36576 10.24304 10.25969 0.007764 -0.000207 -0.005131 -In 7.33426 7.33426 4.43045 7.1e-5 7.1e-5 0.011334 -In 7.31824 4.36576 7.30158 0.000207 0.007764 0.005131 -In 4.36576 7.31824 7.30158 0.007764 0.000207 0.005131 -In 13.24666 13.24666 10.26134 -0.000254 -0.000254 -0.003061 -In 13.18398 10.24464 13.17577 0.00198 -0.004097 0.001162 -In 10.24464 13.18398 13.17577 -0.004097 0.00198 0.001162 -In 13.18398 7.31663 4.38551 0.00198 0.004097 -0.001162 -In 13.24666 4.31462 7.29994 -0.000254 0.000254 0.003061 -In 7.31663 13.18398 4.38551 0.004097 0.00198 -0.001162 -In 4.31462 13.24666 7.29994 0.000254 -0.000254 0.003061 -In 7.31663 4.37729 13.17577 0.004097 -0.00198 0.001162 -In 4.37729 7.31663 13.17577 -0.00198 0.004097 0.001162 -In 10.24464 4.37729 4.38551 -0.004097 -0.00198 -0.001162 -In 4.37729 10.24464 4.38551 -0.00198 -0.004097 -0.001162 -In 4.31462 4.31462 10.26134 0.000254 0.000254 -0.003061 -In 16.10131 10.24704 10.24609 0.003858 -0.000279 -0.00049 -In 10.24704 16.10131 10.24609 -0.000279 0.003858 -0.00049 -In 10.24253 10.24253 16.09168 0.001364 0.001364 0.006523 -In 16.10131 7.31424 7.31519 0.003858 0.000279 0.00049 -In 13.16914 13.16914 4.38803 0.003718 0.003718 -0.001744 -In 13.16914 4.39213 13.17325 0.003718 -0.003718 0.001744 -In 7.31424 16.10131 7.31519 0.000279 0.003858 0.00049 -In 7.31874 7.31874 16.09168 -0.001364 -0.001364 0.006523 -In 4.39213 13.16914 13.17325 -0.003718 0.003718 0.001744 -In 10.24253 7.31874 1.46959 0.001364 -0.001364 -0.006523 -In 7.31874 10.24253 1.46959 -0.001364 0.001364 -0.006523 -In 10.24704 1.45997 7.31519 -0.000279 -0.003858 0.00049 -In 7.31424 1.45997 10.24609 0.000279 -0.003858 -0.00049 -In 1.45997 10.24704 7.31519 -0.003858 -0.000279 0.00049 -In 1.45997 7.31424 10.24609 -0.003858 0.000279 -0.00049 -In 4.39213 4.39213 4.38803 -0.003718 -0.003718 -0.001744 -In 16.10591 13.17387 7.31005 0.003955 0.004857 0.004107 -In 13.17387 16.10591 7.31005 0.004857 0.003955 0.004107 -In 16.10806 7.3161 13.18298 0.000137 -0.001599 -0.000144 -In 13.15762 7.31908 16.08641 0.004732 0.003737 0.005432 -In 7.3161 16.10806 13.18298 -0.001599 0.000137 -0.000144 -In 7.31908 13.15762 16.08641 0.003737 0.004732 0.005432 -In 16.10806 10.24517 4.37829 0.000137 0.001599 0.000144 -In 16.10591 4.38741 10.25122 0.003955 -0.004857 -0.004107 -In 10.24517 16.10806 4.37829 0.001599 0.000137 0.000144 -In 10.24219 4.40366 16.08641 -0.003737 -0.004732 0.005432 -In 4.38741 16.10591 10.25122 -0.004857 0.003955 -0.004107 -In 4.40366 10.24219 16.08641 -0.004732 -0.003737 0.005432 -In 13.15762 10.24219 1.47487 0.004732 -0.003737 -0.005432 -In 10.24219 13.15762 1.47487 -0.003737 0.004732 -0.005432 -In 13.17387 1.45537 10.25122 0.004857 -0.003955 -0.004107 -In 10.24517 1.45321 13.18298 0.001599 -0.000137 -0.000144 -In 1.45537 13.17387 10.25122 -0.003955 0.004857 -0.004107 -In 1.45321 10.24517 13.18298 -0.000137 0.001599 -0.000144 -In 7.31908 4.40366 1.47487 0.003737 -0.004732 -0.005432 -In 7.3161 1.45321 4.37829 -0.001599 -0.000137 0.000144 -In 4.40366 7.31908 1.47487 -0.004732 0.003737 -0.005432 -In 4.38741 1.45537 7.31005 -0.004857 -0.003955 0.004107 -In 1.45321 7.3161 4.37829 -0.000137 -0.001599 0.000144 -In 1.45537 4.38741 7.31005 -0.003955 -0.004857 0.004107 -In 16.10221 13.17162 13.1848 0.001891 0.004053 0.003529 -In 13.17162 16.10221 13.1848 0.004053 0.001891 0.003529 -In 13.16543 13.16543 16.09891 0.004561 0.004561 0.004937 -In 16.10221 4.38966 4.37648 0.001891 -0.004053 -0.003529 -In 4.38966 16.10221 4.37648 -0.004053 0.001891 -0.003529 -In 4.39584 4.39584 16.09891 -0.004561 -0.004561 0.004937 -In 13.16543 4.39584 1.46236 0.004561 -0.004561 -0.004937 -In 13.17162 1.45906 4.37648 0.004053 -0.001891 -0.003529 -In 4.39584 13.16543 1.46236 -0.004561 0.004561 -0.004937 -In 1.45906 13.17162 4.37648 -0.001891 0.004053 -0.003529 -In 4.38966 1.45906 13.1848 -0.004053 -0.001891 0.003529 -In 1.45906 4.38966 13.1848 -0.001891 -0.004053 0.003529 -In 16.1158 16.1158 10.25564 -0.005488 -0.005488 -0.004496 -In 16.09213 10.24434 16.10947 0.0022 0.003777 0.001525 -In 10.24434 16.09213 16.10947 0.003777 0.0022 0.001525 -In 16.09213 7.31694 1.45181 0.0022 -0.003777 -0.001525 -In 16.1158 1.44548 7.30564 -0.005488 0.005488 0.004496 -In 7.31694 16.09213 1.45181 -0.003777 0.0022 -0.001525 -In 1.44548 16.1158 7.30564 0.005488 -0.005488 0.004496 -In 7.31694 1.46914 16.10947 -0.003777 -0.0022 0.001525 -In 1.46914 7.31694 16.10947 -0.0022 -0.003777 0.001525 -In 10.24434 1.46914 1.45181 0.003777 -0.0022 -0.001525 -In 1.46914 10.24434 1.45181 -0.0022 0.003777 -0.001525 -In 1.44548 1.44548 10.25564 0.005488 0.005488 -0.004496 -In 16.09541 16.09541 4.38183 -0.001947 -0.001947 -0.00119 -In 16.09388 4.39159 16.1037 -0.001632 -0.000918 -0.00262 -In 16.09388 13.16968 1.45758 -0.001632 0.000918 0.00262 -In 4.39159 16.09388 16.1037 -0.000918 -0.001632 -0.00262 -In 13.16968 16.09388 1.45758 0.000918 -0.001632 0.00262 -In 16.09541 1.46587 13.17944 -0.001947 0.001947 0.00119 -In 13.16968 1.46739 16.1037 0.000918 0.001632 -0.00262 -In 1.46587 16.09541 13.17944 0.001947 -0.001947 0.00119 -In 1.46739 13.16968 16.1037 0.001632 0.000918 -0.00262 -In 4.39159 1.46739 1.45758 -0.000918 0.001632 0.00262 -In 1.46739 4.39159 1.45758 0.001632 -0.000918 0.00262 -In 1.46587 1.46587 4.38183 0.001947 0.001947 -0.00119 -In 16.09801 16.09801 16.0999 -0.001691 -0.001691 -0.000888 -In 16.09801 1.46326 1.46137 -0.001691 0.001691 0.000888 -In 1.46326 16.09801 1.46137 0.001691 -0.001691 0.000888 -In 1.46326 1.46326 16.0999 0.001691 0.001691 -0.000888 -P 11.83808 11.83808 8.73111 -0.0111 -0.0111 0.002541 -P 11.71862 8.80545 11.68967 -2.8e-5 -0.006311 0.006653 -P 8.80545 11.71862 11.68967 -0.006311 -2.8e-5 0.006653 -P 11.71862 8.75583 5.8716 -2.8e-5 0.006311 -0.006653 -P 11.83808 5.7232 8.83017 -0.0111 0.0111 -0.002541 -P 8.75583 11.71862 5.8716 0.006311 -2.8e-5 -0.006653 -P 8.75583 5.84266 11.68967 0.006311 2.8e-5 0.006653 -P 5.7232 11.83808 8.83017 0.0111 -0.0111 -0.002541 -P 5.84266 8.75583 11.68967 2.8e-5 0.006311 0.006653 -P 8.80545 5.84266 5.8716 -0.006311 2.8e-5 -0.006653 -P 5.84266 8.80545 5.8716 2.8e-5 -0.006311 -0.006653 -P 5.7232 5.7232 8.73111 0.0111 0.0111 0.002541 -P 14.64353 8.78064 8.78064 -0.003862 -0.0 0.0 -P 8.78064 14.64353 8.78064 -0.0 -0.003862 -0.0 -P 8.78064 8.78064 14.62424 -0.0 -0.0 -0.00434 -P 8.78064 8.78064 2.93703 -0.0 -0.0 0.00434 -P 8.78064 2.91774 8.78064 -0.0 0.003862 -0.0 -P 2.91774 8.78064 8.78064 0.003862 -0.0 -0.0 -P 14.64527 11.71418 11.71352 -5.4e-5 0.003438 -0.001316 -P 11.71418 14.64527 11.71352 0.003438 -5.4e-5 -0.001316 -P 11.70602 11.70602 14.62782 -0.000593 -0.000593 0.002219 -P 14.6509 11.71159 5.83838 -0.002213 -0.003856 -0.003849 -P 11.71159 14.6509 5.83838 -0.003856 -0.002213 -0.003849 -P 14.6509 5.84968 11.7229 -0.002213 0.003856 0.003849 -P 11.69151 5.86977 14.60836 0.002979 -0.002979 -0.000252 -P 5.84968 14.6509 11.7229 0.003856 -0.002213 0.003849 -P 5.86977 11.69151 14.60836 -0.002979 0.002979 -0.000252 -P 14.64527 5.84709 5.84775 -5.4e-5 -0.003438 0.001316 -P 11.69151 11.69151 2.95292 0.002979 0.002979 0.000252 -P 11.71159 2.91038 11.7229 -0.003856 0.002213 0.003849 -P 5.84709 14.64527 5.84775 -0.003438 -5.4e-5 0.001316 -P 5.85525 5.85525 14.62782 0.000593 0.000593 0.002219 -P 2.91038 11.71159 11.7229 0.002213 -0.003856 0.003849 -P 11.70602 5.85525 2.93346 -0.000593 0.000593 -0.002219 -P 11.71418 2.916 5.84775 0.003438 5.4e-5 0.001316 -P 5.85525 11.70602 2.93346 0.000593 -0.000593 -0.002219 -P 2.916 11.71418 5.84775 5.4e-5 0.003438 0.001316 -P 5.84709 2.916 11.71352 -0.003438 5.4e-5 -0.001316 -P 2.916 5.84709 11.71352 5.4e-5 -0.003438 -0.001316 -P 5.86977 5.86977 2.95292 -0.002979 -0.002979 0.000252 -P 5.84968 2.91038 5.83838 0.003856 0.002213 -0.003849 -P 2.91038 5.84968 5.83838 0.002213 0.003856 -0.003849 -P 14.67833 14.67833 8.76465 0.002231 0.002231 0.004774 -P 14.64084 8.77944 14.64102 -0.002625 -0.001693 0.001757 -P 8.77944 14.64084 14.64102 -0.001693 -0.002625 0.001757 -P 14.64084 8.78184 2.92026 -0.002625 0.001693 -0.001757 -P 14.67833 2.88295 8.79662 0.002231 -0.002231 -0.004774 -P 8.78184 14.64084 2.92026 0.001693 -0.002625 -0.001757 -P 8.78184 2.92043 14.64102 0.001693 0.002625 0.001757 -P 2.88295 14.67833 8.79662 -0.002231 0.002231 -0.004774 -P 2.92043 8.78184 14.64102 0.002625 0.001693 0.001757 -P 8.77944 2.92043 2.92026 -0.001693 0.002625 -0.001757 -P 2.92043 8.77944 2.92026 0.002625 -0.001693 -0.001757 -P 2.88295 2.88295 8.76465 -0.002231 -0.002231 0.004774 -P 0.0 11.71068 8.78064 -0.0 9.5e-5 -0.0 -P 0.0 8.78064 11.71177 -0.0 -0.0 -0.001388 -P 11.71068 -0.0 8.78064 9.5e-5 -0.0 -0.0 -P 8.78064 -0.0 11.71177 -0.0 -0.0 -0.001388 -P 11.70229 8.78064 -0.0 -0.000691 -0.0 0.0 -P 8.78064 11.70229 -0.0 -0.0 -0.000691 0.0 -P 0.0 8.78064 5.84951 -0.0 -0.0 0.001388 -P 0.0 5.85059 8.78064 -0.0 -9.5e-5 -0.0 -P 8.78064 -0.0 5.84951 -0.0 -0.0 0.001388 -P 5.85059 -0.0 8.78064 -9.5e-5 -0.0 0.0 -P 8.78064 5.85899 -0.0 -0.0 0.000691 0.0 -P 5.85899 8.78064 -0.0 0.000691 -0.0 -0.0 -P 14.63182 14.63182 14.64288 0.000287 0.000287 -0.001037 -P 14.63128 14.63128 2.9213 0.000119 0.000119 0.000471 -P 14.63128 2.92999 14.63998 0.000119 -0.000119 -0.000471 -P 2.92999 14.63128 14.63998 -0.000119 0.000119 -0.000471 -P 14.63182 2.92946 2.91839 0.000287 -0.000287 0.001037 -P 2.92946 14.63182 2.91839 -0.000287 0.000287 0.001037 -P 2.92946 2.92946 14.64288 -0.000287 -0.000287 -0.001037 -P 2.92999 2.92999 2.9213 -0.000119 -0.000119 0.000471 -P 17.55926 14.63654 11.71915 0.001331 -0.000365 0.003985 -P 17.5572 11.70688 14.65014 -0.000965 0.002603 0.000947 -P 14.63654 17.55926 11.71915 -0.000365 0.001331 0.003985 -P 14.62211 11.70318 0.00757 0.001338 0.002044 -0.001217 -P 11.70688 17.5572 14.65014 0.002603 -0.000965 0.000947 -P 11.70318 14.62211 0.00757 0.002044 0.001338 -0.001217 -P 0.00202 14.63654 5.84213 -0.001331 -0.000365 -0.003985 -P 14.63654 0.00202 5.84213 -0.000365 -0.001331 -0.003985 -P 0.00407 5.8544 14.65014 0.000965 -0.002603 0.000947 -P 14.62211 5.8581 17.5537 0.001338 -0.002044 0.001217 -P 0.00407 11.70688 2.91114 0.000965 0.002603 -0.000947 -P 5.8544 0.00407 14.65014 -0.002603 0.000965 0.000947 -P 5.8581 14.62211 17.5537 -0.002044 0.001338 0.001217 -P 11.70688 0.00407 2.91114 0.002603 0.000965 -0.000947 -P 0.00202 2.92474 11.71915 -0.001331 0.000365 0.003985 -P 11.70318 2.93917 17.5537 0.002044 -0.001338 0.001217 -P 17.5572 5.8544 2.91114 -0.000965 -0.002603 -0.000947 -P 2.92474 0.00202 11.71915 0.000365 -0.001331 0.003985 -P 17.55926 2.92474 5.84213 0.001331 0.000365 -0.003985 -P 2.93917 11.70318 17.5537 -0.001338 0.002044 0.001217 -P 5.8544 17.5572 2.91114 -0.002603 -0.000965 -0.000947 -P 2.92474 17.55926 5.84213 0.000365 0.001331 -0.003985 -P 5.8581 2.93917 0.00757 -0.002044 -0.001338 -0.001217 -P 2.93917 5.8581 0.00757 -0.001338 -0.002044 -0.001217 -P 0.0 -0.0 8.78064 -0.0 -0.0 -0.0 -P 0.0 8.78064 -0.0 -0.0 -0.0 -0.0 -P 8.78064 -0.0 -0.0 -0.0 -0.0 -0.0 -P 0.0 -0.0 14.63806 -0.0 -0.0 4.3e-5 -P 0.0 14.63353 -0.0 -0.0 0.000883 -0.0 -P 14.63353 -0.0 -0.0 0.000883 -0.0 0.0 -P 0.0 -0.0 2.92322 -0.0 -0.0 -4.3e-5 -P 0.0 2.92775 -0.0 -0.0 -0.000883 0.0 -P 2.92775 -0.0 -0.0 -0.000883 -0.0 -0.0 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.9624029 stress="-7.56117 2.09705 0.0 2.09705 -7.56117 0.0 0.0 0.0 -6.49061" pbc="T T T" -In 8.78064 8.78064 8.93868 -0.0 -0.0 -0.547019 -In 10.32711 10.32711 10.30479 0.39416 0.39416 0.415889 -In 10.21432 7.34695 7.06001 0.084774 -0.084774 -0.036641 -In 7.34695 10.21432 7.06001 -0.084774 0.084774 -0.036641 -In 7.23416 7.23416 10.30479 -0.39416 -0.39416 0.415889 -In 13.17799 10.27595 7.34102 0.000538 -0.016555 -0.018532 -In 13.13646 7.35862 10.25156 -0.007573 -0.028287 -0.013037 -In 10.27595 13.17799 7.34102 -0.016555 0.000538 -0.018532 -In 10.23622 7.32506 13.16724 0.005784 -0.005784 0.00164 -In 7.35862 13.13646 10.25156 -0.028287 -0.007573 -0.013037 -In 7.32506 10.23622 13.16724 -0.005784 0.005784 0.00164 -In 10.27219 10.27219 4.328 -0.006639 -0.006639 0.004129 -In 10.20266 4.42481 10.25156 0.028287 0.007573 -0.013037 -In 4.42481 10.20266 10.25156 0.007573 0.028287 -0.013037 -In 7.28909 7.28909 4.328 0.006639 0.006639 0.004129 -In 7.28532 4.38329 7.34102 0.016555 -0.000538 -0.018532 -In 4.38329 7.28532 7.34102 -0.000538 0.016555 -0.018532 -In 13.22479 13.22479 10.26018 0.012554 0.012554 0.040598 -In 13.2124 10.25989 13.22154 0.005609 0.015985 0.007973 -In 10.25989 13.2124 13.22154 0.015985 0.005609 0.007973 -In 13.20499 7.31886 4.3511 -0.007344 0.005281 0.00619 -In 13.11432 4.44696 7.33078 -0.020078 0.020078 0.038681 -In 7.31886 13.20499 4.3511 0.005281 -0.007344 0.00619 -In 4.44696 13.11432 7.33078 0.020078 -0.020078 0.038681 -In 7.30138 4.34887 13.22154 -0.015985 -0.005609 0.007973 -In 4.34887 7.30138 13.22154 -0.005609 -0.015985 0.007973 -In 10.24242 4.35628 4.3511 -0.005281 0.007344 0.00619 -In 4.35628 10.24242 4.3511 0.007344 -0.005281 0.00619 -In 4.33648 4.33648 10.26018 -0.012554 -0.012554 0.040598 -In 16.09783 10.25152 10.25313 -0.000378 -0.001932 -0.006235 -In 10.25152 16.09783 10.25313 -0.001932 -0.000378 -0.006235 -In 10.24903 10.24903 16.09627 0.001401 0.001401 0.004267 -In 16.09411 7.32562 7.32633 -0.002102 -0.004359 -0.005185 -In 13.18087 13.18087 4.39081 -0.003348 -0.003348 -0.002373 -In 13.16163 4.39964 13.16779 0.00313 -0.00313 -0.004038 -In 7.32562 16.09411 7.32633 -0.004359 -0.002102 -0.005185 -In 7.31224 7.31224 16.09627 -0.001401 -0.001401 0.004267 -In 4.39964 13.16163 13.16779 -0.00313 0.00313 -0.004038 -In 10.24431 7.31697 1.45356 -0.000588 0.000588 0.006772 -In 7.31697 10.24431 1.45356 0.000588 -0.000588 0.006772 -In 10.23566 1.46716 7.32633 0.004359 0.002102 -0.005185 -In 7.30976 1.46344 10.25313 0.001932 0.000378 -0.006235 -In 1.46716 10.23566 7.32633 0.002102 0.004359 -0.005185 -In 1.46344 7.30976 10.25313 0.000378 0.001932 -0.006235 -In 4.38041 4.38041 4.39081 0.003348 0.003348 -0.002373 -In 16.10521 13.17558 7.32132 0.002014 -0.005621 -0.001967 -In 13.17558 16.10521 7.32132 -0.005621 0.002014 -0.001967 -In 16.08675 7.31948 13.16373 -0.001427 -0.007365 -0.003414 -In 13.1726 7.31602 16.09798 -0.001337 0.000658 0.000834 -In 7.31948 16.08675 13.16373 -0.007365 -0.001427 -0.003414 -In 7.31602 13.1726 16.09798 0.000658 -0.001337 0.000834 -In 16.10558 10.25092 4.39526 -0.000809 -0.005149 -0.004745 -In 16.08554 4.39872 10.24544 -0.002983 -0.006012 -0.001757 -In 10.25092 16.10558 4.39526 -0.005149 -0.000809 -0.004745 -In 10.24526 4.38867 16.09798 -0.000658 0.001337 0.000834 -In 4.39872 16.08554 10.24544 -0.006012 -0.002983 -0.001757 -In 4.38867 10.24526 16.09798 0.001337 -0.000658 0.000834 -In 13.18843 10.25199 1.44103 0.001151 -0.001222 0.002059 -In 10.25199 13.18843 1.44103 -0.001222 0.001151 0.002059 -In 13.16255 1.47573 10.24544 0.006012 0.002983 -0.001757 -In 10.2418 1.47452 13.16373 0.007365 0.001427 -0.003414 -In 1.47573 13.16255 10.24544 0.002983 0.006012 -0.001757 -In 1.47452 10.2418 13.16373 0.001427 0.007365 -0.003414 -In 7.30929 4.37285 1.44103 0.001222 -0.001151 0.002059 -In 7.31035 1.45569 4.39526 0.005149 0.000809 -0.004745 -In 4.37285 7.30929 1.44103 -0.001151 0.001222 0.002059 -In 4.38569 1.45607 7.32132 0.005621 -0.002014 -0.001967 -In 1.45569 7.31035 4.39526 0.000809 0.005149 -0.004745 -In 1.45607 4.38569 7.32132 -0.002014 0.005621 -0.001967 -In 16.1153 13.17984 13.17646 -0.002855 0.005914 0.00361 -In 13.17984 16.1153 13.17646 0.005914 -0.002855 0.00361 -In 13.18898 13.18898 16.10918 0.000623 0.000623 -3.7e-5 -In 16.08603 4.38917 4.40348 -0.005175 0.009991 0.002413 -In 4.38917 16.08603 4.40348 0.009991 -0.005175 0.002413 -In 4.3723 4.3723 16.10918 -0.000623 -0.000623 -3.7e-5 -In 13.17168 4.38959 1.4629 -0.005847 0.005847 0.008544 -In 13.17211 1.47524 4.40348 -0.009991 0.005175 0.002413 -In 4.38959 13.17168 1.4629 0.005847 -0.005847 0.008544 -In 1.47524 13.17211 4.40348 0.005175 -0.009991 0.002413 -In 4.38144 1.44597 13.17646 -0.005914 0.002855 0.00361 -In 1.44597 4.38144 13.17646 0.002855 -0.005914 0.00361 -In 16.11579 16.11579 10.24925 0.002743 0.002743 0.022055 -In 16.12341 10.25219 16.1044 0.000545 0.005508 0.001173 -In 10.25219 16.12341 16.1044 0.005508 0.000545 0.001173 -In 16.10294 7.31307 1.46024 -0.002091 0.000631 0.002154 -In 16.08173 1.47954 7.32362 -0.004331 0.004331 0.016753 -In 7.31307 16.10294 1.46024 0.000631 -0.002091 0.002154 -In 1.47954 16.08173 7.32362 0.004331 -0.004331 0.016753 -In 7.30909 1.43787 16.1044 -0.005508 -0.000545 0.001173 -In 1.43787 7.30909 16.1044 -0.000545 -0.005508 0.001173 -In 10.2482 1.45834 1.46024 -0.000631 0.002091 0.002154 -In 1.45834 10.2482 1.46024 0.002091 -0.000631 0.002154 -In 1.44549 1.44549 10.24925 -0.002743 -0.002743 0.022055 -In 16.10398 16.10398 4.39945 -0.000524 -0.000524 0.00468 -In 16.08952 4.3888 16.09946 0.002213 -0.001446 0.003178 -In 16.11048 13.1786 1.47437 0.001386 -0.002231 -0.000143 -In 4.3888 16.08952 16.09946 -0.001446 0.002213 0.003178 -In 13.1786 16.11048 1.47437 -0.002231 0.001386 -0.000143 -In 16.09357 1.4677 13.17542 0.003177 -0.003177 0.00456 -In 13.17247 1.47175 16.09946 0.001446 -0.002213 0.003178 -In 1.4677 16.09357 13.17542 -0.003177 0.003177 0.00456 -In 1.47175 13.17247 16.09946 -0.002213 0.001446 0.003178 -In 4.38268 1.4508 1.47437 0.002231 -0.001386 -0.000143 -In 1.4508 4.38268 1.47437 -0.001386 0.002231 -0.000143 -In 1.4573 1.4573 4.39945 0.000524 0.000524 0.00468 -In 16.10278 16.10278 16.10355 -0.000201 -0.000201 0.003006 -In 16.09574 1.46554 1.46939 -0.002228 0.002228 0.004354 -In 1.46554 16.09574 1.46939 0.002228 -0.002228 0.004354 -In 1.4585 1.4585 16.10355 0.000201 0.000201 0.003006 -P 11.77705 11.77705 8.81414 -0.040064 -0.040064 -0.023434 -P 11.74979 8.81699 11.77864 -0.025042 0.004979 -0.022312 -P 8.81699 11.74979 11.77864 0.004979 -0.025042 -0.022312 -P 11.76775 8.83624 5.78206 0.011597 -0.002787 -0.010112 -P 11.59534 5.96594 8.76514 0.033122 -0.033122 -0.032978 -P 8.83624 11.76775 5.78206 -0.002787 0.011597 -0.010112 -P 8.74428 5.81148 11.77864 -0.004979 0.025042 -0.022312 -P 5.96594 11.59534 8.76514 -0.033122 0.033122 -0.032978 -P 5.81148 8.74428 11.77864 0.025042 -0.004979 -0.022312 -P 8.72504 5.79353 5.78206 0.002787 -0.011597 -0.010112 -P 5.79353 8.72504 5.78206 -0.011597 0.002787 -0.010112 -P 5.78422 5.78422 8.81414 0.040064 0.040064 -0.023434 -P 14.63117 8.78965 8.78693 0.002028 0.008124 0.005632 -P 8.78965 14.63117 8.78693 0.008124 0.002028 0.005632 -P 8.78064 8.78064 14.64483 -0.0 -0.0 -0.002079 -P 8.78064 8.78064 2.91808 -0.0 -0.0 -0.001125 -P 8.77162 2.9301 8.78693 -0.008124 -0.002028 0.005632 -P 2.9301 8.77162 8.78693 -0.002028 -0.008124 0.005632 -P 14.64878 11.72031 11.72361 -0.006624 -0.001277 -0.00468 -P 11.72031 14.64878 11.72361 -0.001277 -0.006624 -0.00468 -P 11.72472 11.72472 14.65906 -0.001624 -0.001624 -0.002754 -P 14.64227 11.71583 5.85347 0.000426 0.008243 0.00393 -P 11.71583 14.64227 5.85347 0.008243 0.000426 0.00393 -P 14.61135 5.86629 11.69213 -0.000625 0.010618 0.004731 -P 11.70269 5.85858 14.63602 -0.00137 0.00137 -0.000382 -P 5.86629 14.61135 11.69213 0.010618 -0.000625 0.004731 -P 5.85858 11.70269 14.63602 0.00137 -0.00137 -0.000382 -P 14.62142 5.86579 5.8644 0.006581 -0.002014 -0.005722 -P 11.73625 11.73625 2.88743 0.002298 0.002298 0.002151 -P 11.69499 2.94993 11.69213 -0.010618 0.000625 0.004731 -P 5.86579 14.62142 5.8644 -0.002014 0.006581 -0.005722 -P 5.83656 5.83656 14.65906 0.001624 0.001624 -0.002754 -P 2.94993 11.69499 11.69213 0.000625 -0.010618 0.004731 -P 11.70567 5.85561 2.92434 0.00276 -0.00276 -0.00349 -P 11.69548 2.93985 5.8644 0.002014 -0.006581 -0.005722 -P 5.85561 11.70567 2.92434 -0.00276 0.00276 -0.00349 -P 2.93985 11.69548 5.8644 -0.006581 0.002014 -0.005722 -P 5.84097 2.9125 11.72361 0.001277 0.006624 -0.00468 -P 2.9125 5.84097 11.72361 0.006624 0.001277 -0.00468 -P 5.82502 5.82502 2.88743 -0.002298 -0.002298 0.002151 -P 5.84544 2.919 5.85347 -0.008243 -0.000426 0.00393 -P 2.919 5.84544 5.85347 -0.000426 -0.008243 0.00393 -P 14.66866 14.66866 8.77807 -0.012215 -0.012215 -0.011028 -P 14.66328 8.77942 14.66484 -0.005953 -0.001843 -0.005405 -P 8.77942 14.66328 14.66484 -0.001843 -0.005953 -0.005405 -P 14.65626 8.79697 2.90738 0.002829 -3.8e-5 -0.001059 -P 14.60079 2.96049 8.77639 0.009088 -0.009088 -0.010543 -P 8.79697 14.65626 2.90738 -3.8e-5 0.002829 -0.001059 -P 8.78186 2.89799 14.66484 0.001843 0.005953 -0.005405 -P 2.96049 14.60079 8.77639 -0.009088 0.009088 -0.010543 -P 2.89799 8.78186 14.66484 0.005953 0.001843 -0.005405 -P 8.7643 2.90502 2.90738 3.8e-5 -0.002829 -0.001059 -P 2.90502 8.7643 2.90738 -0.002829 3.8e-5 -0.001059 -P 2.89262 2.89262 8.77807 0.012215 0.012215 -0.011028 -P 0.00384 11.70652 8.78284 -0.001843 -0.000767 0.002687 -P 0.0 8.78064 11.7084 -0.0 -0.0 0.002014 -P 11.70652 0.00384 8.78284 -0.000767 -0.001843 0.002687 -P 8.78064 0.0 11.7084 -0.0 -0.0 0.002014 -P 11.71195 8.78301 17.55967 0.000187 0.002015 -0.001865 -P 8.78301 11.71195 17.55967 0.002015 0.000187 -0.001865 -P 0.0 8.78064 5.85833 -0.0 -0.0 0.002531 -P 17.55743 5.85476 8.78284 0.001843 0.000767 0.002687 -P 8.78064 0.0 5.85833 -0.0 -0.0 0.002531 -P 5.85476 17.55743 8.78284 0.000767 0.001843 0.002687 -P 8.77827 5.84933 17.55967 -0.002015 -0.000187 -0.001865 -P 5.84933 8.77827 17.55967 -0.000187 -0.002015 -0.001865 -P 14.64561 14.64561 14.63362 -0.00094 -0.00094 -0.003849 -P 14.6446 14.6446 2.93162 0.000485 0.000485 -0.000806 -P 14.62757 2.93371 14.63077 -0.001501 0.001501 -0.002556 -P 2.93371 14.62757 14.63077 0.001501 -0.001501 -0.002556 -P 14.63043 2.93085 2.93292 0.003328 -0.003328 -0.002919 -P 2.93085 14.63043 2.93292 -0.003328 0.003328 -0.002919 -P 2.91566 2.91566 14.63362 0.00094 0.00094 -0.003849 -P 2.91667 2.91667 2.93162 -0.000485 -0.000485 -0.000806 -P 0.01288 14.63668 11.7038 -0.001567 -0.002639 -0.006781 -P 0.01759 11.71151 14.63065 -0.001009 -0.004544 -0.000534 -P 14.63668 0.01288 11.7038 -0.002639 -0.001567 -0.006781 -P 14.65905 11.72084 17.55854 -0.002658 -0.000608 -0.001666 -P 11.71151 0.01759 14.63065 -0.004544 -0.001009 -0.000534 -P 11.72084 14.65905 17.55854 -0.000608 -0.002658 -0.001666 -P 0.00815 14.63472 5.8581 -0.004662 0.004172 -0.003231 -P 14.63472 0.00815 5.8581 0.004172 -0.004662 -0.003231 -P 17.54368 5.84976 14.63065 0.001009 0.004544 -0.000534 -P 14.63258 5.85326 0.0039 0.002523 -0.000109 -0.001043 -P 0.01191 11.71238 2.93655 -0.001364 0.003116 -0.000901 -P 5.84976 17.54368 14.63065 0.004544 0.001009 -0.000534 -P 5.85326 14.63258 0.0039 -0.000109 0.002523 -0.001043 -P 11.71238 0.01191 2.93655 0.003116 -0.001364 -0.000901 -P 17.5484 2.92459 11.7038 0.001567 0.002639 -0.006781 -P 11.70802 2.92869 0.0039 0.000109 -0.002523 -0.001043 -P 17.54937 5.8489 2.93655 0.001364 -0.003116 -0.000901 -P 2.92459 17.5484 11.7038 0.002639 0.001567 -0.006781 -P 17.55312 2.92655 5.8581 0.004662 -0.004172 -0.003231 -P 2.92869 11.70802 0.0039 -0.002523 0.000109 -0.001043 -P 5.8489 17.54937 2.93655 -0.003116 0.001364 -0.000901 -P 2.92655 17.55312 5.8581 -0.004172 0.004662 -0.003231 -P 5.84043 2.90223 17.55854 0.000608 0.002658 -0.001666 -P 2.90223 5.84043 17.55854 0.002658 0.000608 -0.001666 -P 0.0 0.0 8.77015 -0.0 -0.0 -0.016916 -P 0.0 8.78064 0.00988 -0.0 -0.0 -0.003479 -P 8.78064 0.0 0.00988 -0.0 -0.0 -0.003479 -P 0.0 0.0 14.63367 -0.0 -0.0 -0.004459 -P 0.00689 14.6361 0.00196 0.00015 0.000489 -0.003452 -P 14.6361 0.00689 0.00196 0.000489 0.00015 -0.003452 -P 0.0 0.0 2.92934 -0.0 -0.0 -0.002179 -P 17.55438 2.92518 0.00196 -0.00015 -0.000489 -0.003452 -P 2.92518 17.55438 0.00196 -0.000489 -0.00015 -0.003452 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99046135 stress="-7.63895 1.71279 0.0 1.71279 -7.63895 0.0 0.0 0.0 -6.51377" pbc="T T T" -In 8.78064 8.78064 8.91229 0.0 -0.0 -0.125373 -In 10.34613 10.34613 10.32485 0.103546 0.103546 0.184566 -In 10.21841 7.34286 7.05824 0.086649 -0.086649 -0.028193 -In 7.34286 10.21841 7.05824 -0.086649 0.086649 -0.028193 -In 7.21515 7.21515 10.32485 -0.103546 -0.103546 0.184566 -In 13.17801 10.27515 7.34013 0.006266 -0.023971 -0.019229 -In 13.1361 7.35725 10.25093 -0.006291 -0.022352 -0.022933 -In 10.27515 13.17801 7.34013 -0.023971 0.006266 -0.019229 -In 10.2365 7.32478 13.16732 -0.003713 0.003713 0.00676 -In 7.35725 13.1361 10.25093 -0.022352 -0.006291 -0.022933 -In 7.32478 10.2365 13.16732 0.003713 -0.003713 0.00676 -In 10.27187 10.27187 4.3282 -0.004605 -0.004605 0.005827 -In 10.20402 4.42518 10.25093 0.022352 0.006291 -0.022933 -In 4.42518 10.20402 10.25093 0.006291 0.022352 -0.022933 -In 7.28941 7.28941 4.3282 0.004605 0.004605 0.005827 -In 7.28612 4.38326 7.34013 0.023971 -0.006266 -0.019229 -In 4.38326 7.28612 7.34013 -0.006266 0.023971 -0.019229 -In 13.2254 13.2254 10.26214 0.006274 0.006274 0.018261 -In 13.21267 10.26066 13.22192 0.005761 0.004114 0.008706 -In 10.26066 13.21267 13.22192 0.004114 0.005761 0.008706 -In 13.20464 7.31911 4.35139 -0.001259 0.007657 0.003184 -In 13.11335 4.44793 7.33265 -0.00922 0.00922 0.031043 -In 7.31911 13.20464 4.35139 0.007657 -0.001259 0.003184 -In 4.44793 13.11335 7.33265 0.00922 -0.00922 0.031043 -In 7.30061 4.3486 13.22192 -0.004114 -0.005761 0.008706 -In 4.3486 7.30061 13.22192 -0.005761 -0.004114 0.008706 -In 10.24216 4.35664 4.35139 -0.007657 0.001259 0.003184 -In 4.35664 10.24216 4.35139 0.001259 -0.007657 0.003184 -In 4.33588 4.33588 10.26214 -0.006274 -0.006274 0.018261 -In 16.09782 10.25142 10.25283 0.002308 -0.001966 -0.004417 -In 10.25142 16.09782 10.25283 -0.001966 0.002308 -0.004417 -In 10.2491 10.2491 16.09648 3.0e-5 3.0e-5 0.004114 -In 16.09401 7.32541 7.32608 -0.002814 -0.003291 -0.004649 -In 13.18071 13.18071 4.3907 -0.000839 -0.000839 -0.003506 -In 13.16178 4.39949 13.16759 0.002537 -0.002537 -0.00359 -In 7.32541 16.09401 7.32608 -0.003291 -0.002814 -0.004649 -In 7.31218 7.31218 16.09648 -3.0e-5 -3.0e-5 0.004114 -In 4.39949 13.16178 13.16759 -0.002537 0.002537 -0.00359 -In 10.24428 7.31699 1.45388 0.00033 -0.00033 0.004191 -In 7.31699 10.24428 1.45388 -0.00033 0.00033 0.004191 -In 10.23587 1.46726 7.32608 0.003291 0.002814 -0.004649 -In 7.30985 1.46346 10.25283 0.001966 -0.002308 -0.004417 -In 1.46726 10.23587 7.32608 0.002814 0.003291 -0.004649 -In 1.46346 7.30985 10.25283 -0.002308 0.001966 -0.004417 -In 4.38057 4.38057 4.3907 0.000839 0.000839 -0.003506 -In 16.10531 13.17531 7.32123 0.004763 -0.002124 -0.002141 -In 13.17531 16.10531 7.32123 -0.002124 0.004763 -0.002141 -In 16.08669 7.31912 13.16356 -0.000184 -0.002965 -0.000978 -In 13.17254 7.31605 16.09802 0.000434 0.00174 0.0017 -In 7.31912 16.08669 13.16356 -0.002965 -0.000184 -0.000978 -In 7.31605 13.17254 16.09802 0.00174 0.000434 0.0017 -In 16.10554 10.25067 4.39503 -0.000726 -0.004327 -0.003979 -In 16.0854 4.39843 10.24536 -0.00578 -0.004477 -0.004412 -In 10.25067 16.10554 4.39503 -0.004327 -0.000726 -0.003979 -In 10.24522 4.38873 16.09802 -0.00174 -0.000434 0.0017 -In 4.39843 16.0854 10.24536 -0.004477 -0.00578 -0.004412 -In 4.38873 10.24522 16.09802 -0.000434 -0.00174 0.0017 -In 13.18848 10.25193 1.44113 0.002272 -0.001107 0.003083 -In 10.25193 13.18848 1.44113 -0.001107 0.002272 0.003083 -In 13.16284 1.47588 10.24536 0.004477 0.00578 -0.004412 -In 10.24215 1.47459 13.16356 0.002965 0.000184 -0.000978 -In 1.47588 13.16284 10.24536 0.00578 0.004477 -0.004412 -In 1.47459 10.24215 13.16356 0.000184 0.002965 -0.000978 -In 7.30935 4.37279 1.44113 0.001107 -0.002272 0.003083 -In 7.3106 1.45573 4.39503 0.004327 0.000726 -0.003979 -In 4.37279 7.30935 1.44113 -0.002272 0.001107 0.003083 -In 4.38596 1.45597 7.32123 0.002124 -0.004763 -0.002141 -In 1.45573 7.3106 4.39503 0.000726 0.004327 -0.003979 -In 1.45597 4.38596 7.32123 -0.004763 0.002124 -0.002141 -In 16.11516 13.18012 13.17664 0.000258 0.004267 0.003385 -In 13.18012 16.11516 13.17664 0.004267 0.000258 0.003385 -In 13.18901 13.18901 16.10918 0.001714 0.001714 0.001646 -In 16.08578 4.38965 4.4036 -0.002557 0.005164 0.002551 -In 4.38965 16.08578 4.4036 0.005164 -0.002557 0.002551 -In 4.37227 4.37227 16.10918 -0.001714 -0.001714 0.001646 -In 13.1714 4.38988 1.46332 -0.002412 0.002412 0.004861 -In 13.17162 1.47549 4.4036 -0.005164 0.002557 0.002551 -In 4.38988 13.1714 1.46332 0.002412 -0.002412 0.004861 -In 1.47549 13.17162 4.4036 0.002557 -0.005164 0.002551 -In 4.38115 1.44611 13.17664 -0.004267 -0.000258 0.003385 -In 1.44611 4.38115 13.17664 -0.000258 -0.004267 0.003385 -In 16.11592 16.11592 10.25032 0.0015 0.0015 0.007345 -In 16.12343 10.25245 16.10445 -0.000977 0.000674 0.00075 -In 10.25245 16.12343 16.10445 0.000674 -0.000977 0.00075 -In 16.10284 7.3131 1.46035 9.2e-5 0.002997 0.001267 -In 16.08152 1.47975 7.32443 -0.002628 0.002628 0.009815 -In 7.3131 16.10284 1.46035 0.002997 9.2e-5 0.001267 -In 1.47975 16.08152 7.32443 0.002628 -0.002628 0.009815 -In 7.30882 1.43784 16.10445 -0.000674 0.000977 0.00075 -In 1.43784 7.30882 16.10445 0.000977 -0.000674 0.00075 -In 10.24817 1.45844 1.46035 -0.002997 -9.2e-5 0.001267 -In 1.45844 10.24817 1.46035 -9.2e-5 -0.002997 0.001267 -In 1.44536 1.44536 10.25032 -0.0015 -0.0015 0.007345 -In 16.10395 16.10395 4.39968 -0.000272 -0.000272 0.002098 -In 16.08963 4.38873 16.09961 0.001487 -0.00086 0.001146 -In 16.11054 13.17849 1.47436 0.000205 -0.001031 -0.000338 -In 4.38873 16.08963 16.09961 -0.00086 0.001487 0.001146 -In 13.17849 16.11054 1.47436 -0.001031 0.000205 -0.000338 -In 16.09372 1.46755 13.17564 0.001284 -0.001284 0.001678 -In 13.17254 1.47164 16.09961 0.00086 -0.001487 0.001146 -In 1.46755 16.09372 13.17564 -0.001284 0.001284 0.001678 -In 1.47164 13.17254 16.09961 -0.001487 0.00086 0.001146 -In 4.38279 1.45073 1.47436 0.001031 -0.000205 -0.000338 -In 1.45073 4.38279 1.47436 -0.000205 0.001031 -0.000338 -In 1.45732 1.45732 4.39968 0.000272 0.000272 0.002098 -In 16.10277 16.10277 16.1037 0.000185 0.000185 0.001953 -In 16.09563 1.46564 1.4696 -0.000874 0.000874 0.002592 -In 1.46564 16.09563 1.4696 0.000874 -0.000874 0.002592 -In 1.45851 1.45851 16.1037 -0.000185 -0.000185 0.001953 -P 11.77512 11.77512 8.81301 0.00923 0.00923 -0.043354 -P 11.74858 8.81723 11.77756 0.019387 -0.021467 0.016484 -P 8.81723 11.74858 11.77756 -0.021467 0.019387 0.016484 -P 11.76831 8.8361 5.78157 0.017915 -0.004271 -0.020299 -P 11.59693 5.96434 8.76355 0.044162 -0.044162 -0.025346 -P 8.8361 11.76831 5.78157 -0.004271 0.017915 -0.020299 -P 8.74404 5.81269 11.77756 0.021467 -0.019387 0.016484 -P 5.96434 11.59693 8.76355 -0.044162 0.044162 -0.025346 -P 5.81269 8.74404 11.77756 -0.019387 0.021467 0.016484 -P 8.72517 5.79297 5.78157 0.004271 -0.017915 -0.020299 -P 5.79297 8.72517 5.78157 -0.017915 0.004271 -0.020299 -P 5.78616 5.78616 8.81301 -0.00923 -0.00923 -0.043354 -P 14.63127 8.79004 8.7872 -0.002225 0.002652 0.00478 -P 8.79004 14.63127 8.7872 0.002652 -0.002225 0.00478 -P 8.78064 8.78064 14.64473 0.0 -0.0 -0.00336 -P 8.78064 8.78064 2.91803 0.0 -0.0 -0.000848 -P 8.77123 2.93 8.7872 -0.002652 0.002225 0.00478 -P 2.93 8.77123 8.7872 0.002225 -0.002652 0.00478 -P 14.64846 11.72025 11.72338 -0.002334 -0.004365 -0.00183 -P 11.72025 14.64846 11.72338 -0.004365 -0.002334 -0.00183 -P 11.72464 11.72464 14.65893 -0.002008 -0.002008 -0.002366 -P 14.64229 11.71623 5.85366 -0.00247 0.004679 0.003434 -P 11.71623 14.64229 5.85366 0.004679 -0.00247 0.003434 -P 14.61132 5.8668 11.69235 -0.001596 0.005857 0.003188 -P 11.70263 5.85865 14.636 -0.000128 0.000128 -0.00491 -P 5.8668 14.61132 11.69235 0.005857 -0.001596 0.003188 -P 5.85865 11.70263 14.636 0.000128 -0.000128 -0.00491 -P 14.62174 5.8657 5.86412 -0.000877 -0.004526 -0.001154 -P 11.73636 11.73636 2.88754 -0.001213 -0.001213 0.001691 -P 11.69448 2.94996 11.69235 -0.005857 0.001596 0.003188 -P 5.8657 14.62174 5.86412 -0.004526 -0.000877 -0.001154 -P 5.83663 5.83663 14.65893 0.002008 0.002008 -0.002366 -P 2.94996 11.69448 11.69235 0.001596 -0.005857 0.003188 -P 11.7058 5.85548 2.92417 0.000446 -0.000446 -9.0e-6 -P 11.69558 2.93953 5.86412 0.004526 0.000877 -0.001154 -P 5.85548 11.7058 2.92417 -0.000446 0.000446 -9.0e-6 -P 2.93953 11.69558 5.86412 0.000877 0.004526 -0.001154 -P 5.84103 2.91282 11.72338 0.004365 0.002334 -0.00183 -P 2.91282 5.84103 11.72338 0.002334 0.004365 -0.00183 -P 5.82491 5.82491 2.88754 0.001213 0.001213 0.001691 -P 5.84505 2.91898 5.85366 -0.004679 0.00247 0.003434 -P 2.91898 5.84505 5.85366 0.00247 -0.004679 0.003434 -P 14.66807 14.66807 8.77754 -0.007509 -0.007509 -0.004 -P 14.66299 8.77933 14.66458 -0.001861 -0.000488 -0.003486 -P 8.77933 14.66299 14.66458 -0.000488 -0.001861 -0.003486 -P 14.65639 8.79697 2.90733 0.00224 -0.002208 -0.003399 -P 14.60122 2.96005 8.77588 0.007823 -0.007823 -0.007268 -P 8.79697 14.65639 2.90733 -0.002208 0.00224 -0.003399 -P 8.78195 2.89828 14.66458 0.000488 0.001861 -0.003486 -P 2.96005 14.60122 8.77588 -0.007823 0.007823 -0.007268 -P 2.89828 8.78195 14.66458 0.001861 0.000488 -0.003486 -P 8.7643 2.90488 2.90733 0.002208 -0.00224 -0.003399 -P 2.90488 8.7643 2.90733 -0.00224 0.002208 -0.003399 -P 2.89321 2.89321 8.77754 0.007509 0.007509 -0.004 -P 0.00375 11.70648 8.78297 0.00022 -0.000494 0.002998 -P -0.0 8.78064 11.70849 0.0 -0.0 0.001419 -P 11.70648 0.00375 8.78297 -0.000494 0.00022 0.002998 -P 8.78064 -0.0 11.70849 0.0 -0.0 0.001419 -P 11.71196 8.7831 17.55958 -0.000696 0.000838 -0.000428 -P 8.7831 11.71196 17.55958 0.000838 -0.000696 -0.000428 -P -0.0 8.78064 5.85845 0.0 -0.0 0.002285 -P 17.55752 5.8548 8.78297 -0.00022 0.000494 0.002998 -P 8.78064 -0.0 5.85845 0.0 -0.0 0.002285 -P 5.8548 17.55752 8.78297 0.000494 -0.00022 0.002998 -P 8.77817 5.84932 17.55958 -0.000838 0.000696 -0.000428 -P 5.84932 8.77817 17.55958 0.000696 -0.000838 -0.000428 -P 14.64557 14.64557 14.63343 -0.001068 -0.001068 -0.001374 -P 14.64462 14.64462 2.93158 -8.4e-5 -8.4e-5 -0.001039 -P 14.62749 2.93378 14.63065 -0.00038 0.00038 -0.00143 -P 2.93378 14.62749 14.63065 0.00038 -0.00038 -0.00143 -P 14.63059 2.93068 2.93278 0.000849 -0.000849 -0.000704 -P 2.93068 14.63059 2.93278 -0.000849 0.000849 -0.000704 -P 2.91571 2.91571 14.63343 0.001068 0.001068 -0.001374 -P 2.91665 2.91665 2.93158 8.4e-5 8.4e-5 -0.001039 -P 0.0128 14.63656 11.70348 -0.000147 -0.003619 -0.000725 -P 0.01754 11.71129 14.63062 -0.001738 -0.001157 -0.001933 -P 14.63656 0.0128 11.70348 -0.003619 -0.000147 -0.000725 -P 14.65892 11.72081 17.55846 -0.002763 0.000205 -0.002122 -P 11.71129 0.01754 14.63062 -0.001157 -0.001738 -0.001933 -P 11.72081 14.65892 17.55846 0.000205 -0.002763 -0.002122 -P 0.00793 14.63492 5.85794 -0.000515 0.001788 -0.001016 -P 14.63492 0.00793 5.85794 0.001788 -0.000515 -0.001016 -P 17.54373 5.84998 14.63062 0.001738 0.001157 -0.001933 -P 14.6327 5.85325 0.00385 3.7e-5 -0.000839 -0.001023 -P 0.01184 11.71253 2.93651 -0.001669 0.001674 -0.000818 -P 5.84998 17.54373 14.63062 0.001157 0.001738 -0.001933 -P 5.85325 14.6327 0.00385 -0.000839 3.7e-5 -0.001023 -P 11.71253 0.01184 2.93651 0.001674 -0.001669 -0.000818 -P 17.54847 2.92472 11.70348 0.000147 0.003619 -0.000725 -P 11.70802 2.92857 0.00385 0.000839 -3.7e-5 -0.001023 -P 17.54944 5.84875 2.93651 0.001669 -0.001674 -0.000818 -P 2.92472 17.54847 11.70348 0.003619 0.000147 -0.000725 -P 17.55335 2.92635 5.85794 0.000515 -0.001788 -0.001016 -P 2.92857 11.70802 0.00385 -3.7e-5 0.000839 -0.001023 -P 5.84875 17.54944 2.93651 -0.001674 0.001669 -0.000818 -P 2.92635 17.55335 5.85794 -0.001788 0.000515 -0.001016 -P 5.84046 2.90235 17.55846 -0.000205 0.002763 -0.002122 -P 2.90235 5.84046 17.55846 0.002763 -0.000205 -0.002122 -P -0.0 -0.0 8.76934 0.0 -0.0 -0.005521 -P -0.0 8.78064 0.00972 0.0 -0.0 -0.00359 -P 8.78064 -0.0 0.00972 0.0 -0.0 -0.00359 -P -0.0 -0.0 14.63345 0.0 -0.0 -0.001075 -P 0.0069 14.63612 0.0018 -0.000282 0.000822 -0.001753 -P 14.63612 0.0069 0.0018 0.000822 -0.000282 -0.001753 -P -0.0 -0.0 2.92924 0.0 -0.0 -0.00113 -P 17.55437 2.92515 0.0018 0.000282 -0.000822 -0.001753 -P 2.92515 17.55437 0.0018 -0.000822 0.000282 -0.001753 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.98835689 stress="-7.65415 1.50363 0.0 1.50363 -7.65415 0.0 0.0 0.0 -6.51133" pbc="T T T" -In 8.78064 8.78064 8.89748 -0.0 -0.0 0.073664 -In 10.3568 10.3568 10.33611 -0.036145 -0.036145 0.074722 -In 10.22071 7.34057 7.05725 0.087532 -0.087532 -0.019235 -In 7.34057 10.22071 7.05725 -0.087532 0.087532 -0.019235 -In 7.20447 7.20447 10.33611 0.036145 0.036145 0.074722 -In 13.17803 10.2747 7.33962 0.00998 -0.029379 -0.0209 -In 13.13589 7.35649 10.25058 -0.005651 -0.020354 -0.02971 -In 10.2747 13.17803 7.33962 -0.029379 0.00998 -0.0209 -In 10.23665 7.32462 13.16736 -0.009078 0.009078 0.010277 -In 7.35649 13.13589 10.25058 -0.020354 -0.005651 -0.02971 -In 7.32462 10.23665 13.16736 0.009078 -0.009078 0.010277 -In 10.27169 10.27169 4.32832 -0.003475 -0.003475 0.007126 -In 10.20479 4.42538 10.25058 0.020354 0.005651 -0.02971 -In 4.42538 10.20479 10.25058 0.005651 0.020354 -0.02971 -In 7.28959 7.28959 4.32832 0.003475 0.003475 0.007126 -In 7.28657 4.38325 7.33962 0.029379 -0.00998 -0.0209 -In 4.38325 7.28657 7.33962 -0.00998 0.029379 -0.0209 -In 13.22574 13.22574 10.26323 0.00377 0.00377 0.007623 -In 13.21282 10.2611 13.22214 0.006368 -0.001571 0.009765 -In 10.2611 13.21282 13.22214 -0.001571 0.006368 0.009765 -In 13.20444 7.31926 4.35156 0.001929 0.009609 0.001919 -In 13.11281 4.44847 7.3337 -0.003649 0.003649 0.028731 -In 7.31926 13.20444 4.35156 0.009609 0.001929 0.001919 -In 4.44847 13.11281 7.3337 0.003649 -0.003649 0.028731 -In 7.30018 4.34845 13.22214 0.001571 -0.006368 0.009765 -In 4.34845 7.30018 13.22214 -0.006368 0.001571 0.009765 -In 10.24202 4.35684 4.35156 -0.009609 -0.001929 0.001919 -In 4.35684 10.24202 4.35156 -0.001929 -0.009609 0.001919 -In 4.33554 4.33554 10.26323 -0.00377 -0.00377 0.007623 -In 16.09781 10.25137 10.25266 0.003967 -0.00212 -0.003682 -In 10.25137 16.09781 10.25266 -0.00212 0.003967 -0.003682 -In 10.24914 10.24914 16.0966 -0.000685 -0.000685 0.004316 -In 16.09395 7.32529 7.32594 -0.003324 -0.002893 -0.004666 -In 13.18062 13.18062 4.39063 0.000539 0.000539 -0.004326 -In 13.16187 4.39941 13.16748 0.002358 -0.002358 -0.00355 -In 7.32529 16.09395 7.32594 -0.002893 -0.003324 -0.004666 -In 7.31214 7.31214 16.0966 0.000685 0.000685 0.004316 -In 4.39941 13.16187 13.16748 -0.002358 0.002358 -0.00355 -In 10.24426 7.31701 1.45407 0.000828 -0.000828 0.003026 -In 7.31701 10.24426 1.45407 -0.000828 0.000828 0.003026 -In 10.23599 1.46732 7.32594 0.002893 0.003324 -0.004666 -In 7.3099 1.46347 10.25266 0.00212 -0.003967 -0.003682 -In 1.46732 10.23599 7.32594 0.003324 0.002893 -0.004666 -In 1.46347 7.3099 10.25266 -0.003967 0.00212 -0.003682 -In 4.38066 4.38066 4.39063 -0.000539 -0.000539 -0.004326 -In 16.10536 13.17516 7.32117 0.00661 -0.000362 -0.002532 -In 13.17516 16.10536 7.32117 -0.000362 0.00661 -0.002532 -In 16.08665 7.31892 13.16347 0.000532 -0.00079 0.000156 -In 13.1725 7.31607 16.09804 0.001337 0.002375 0.002476 -In 7.31892 16.08665 13.16347 -0.00079 0.000532 0.000156 -In 7.31607 13.1725 16.09804 0.002375 0.001337 0.002476 -In 16.10552 10.25053 4.3949 -0.00064 -0.004098 -0.00376 -In 16.08532 4.39827 10.24531 -0.007623 -0.003917 -0.006243 -In 10.25053 16.10552 4.3949 -0.004098 -0.00064 -0.00376 -In 10.24521 4.38877 16.09804 -0.002375 -0.001337 0.002476 -In 4.39827 16.08532 10.24531 -0.003917 -0.007623 -0.006243 -In 4.38877 10.24521 16.09804 -0.001337 -0.002375 0.002476 -In 13.18851 10.25189 1.44118 0.003034 -0.001058 0.003863 -In 10.25189 13.18851 1.44118 -0.001058 0.003034 0.003863 -In 13.16301 1.47596 10.24531 0.003917 0.007623 -0.006243 -In 10.24235 1.47463 13.16347 0.00079 -0.000532 0.000156 -In 1.47596 13.16301 10.24531 0.007623 0.003917 -0.006243 -In 1.47463 10.24235 13.16347 -0.000532 0.00079 0.000156 -In 7.30938 4.37276 1.44118 0.001058 -0.003034 0.003863 -In 7.31074 1.45575 4.3949 0.004098 0.00064 -0.00376 -In 4.37276 7.30938 1.44118 -0.003034 0.001058 0.003863 -In 4.38611 1.45591 7.32117 0.000362 -0.00661 -0.002532 -In 1.45575 7.31074 4.3949 0.00064 0.004098 -0.00376 -In 1.45591 4.38611 7.32117 -0.00661 0.000362 -0.002532 -In 16.11509 13.18028 13.17673 0.002104 0.003676 0.003436 -In 13.18028 16.11509 13.17673 0.003676 0.002104 0.003436 -In 13.18903 13.18903 16.10917 0.002507 0.002507 0.002711 -In 16.08564 4.38992 4.40366 -0.001248 0.00274 0.002821 -In 4.38992 16.08564 4.40366 0.00274 -0.001248 0.002821 -In 4.37225 4.37225 16.10917 -0.002507 -0.002507 0.002711 -In 13.17124 4.39003 1.46355 -0.000607 0.000607 0.003063 -In 13.17135 1.47563 4.40366 -0.00274 0.001248 0.002821 -In 4.39003 13.17124 1.46355 0.000607 -0.000607 0.003063 -In 1.47563 13.17135 4.40366 0.001248 -0.00274 0.002821 -In 4.38099 1.44619 13.17673 -0.003676 -0.002104 0.003436 -In 1.44619 4.38099 13.17673 -0.002104 -0.003676 0.003436 -In 16.11599 16.11599 10.25091 0.001091 0.001091 -0.000347 -In 16.12345 10.2526 16.10449 -0.001734 -0.00174 0.00071 -In 10.2526 16.12345 16.10449 -0.00174 -0.001734 0.00071 -In 16.10278 7.31312 1.4604 0.001219 0.004561 0.000995 -In 16.08141 1.47987 7.32488 -0.001945 0.001945 0.006671 -In 7.31312 16.10278 1.4604 0.004561 0.001219 0.000995 -In 1.47987 16.08141 7.32488 0.001945 -0.001945 0.006671 -In 7.30867 1.43783 16.10449 0.00174 0.001734 0.00071 -In 1.43783 7.30867 16.10449 0.001734 0.00174 0.00071 -In 10.24815 1.45849 1.4604 -0.004561 -0.001219 0.000995 -In 1.45849 10.24815 1.4604 -0.001219 -0.004561 0.000995 -In 1.44528 1.44528 10.25091 -0.001091 -0.001091 -0.000347 -In 16.10394 16.10394 4.39981 -0.000158 -0.000158 0.000802 -In 16.08969 4.38869 16.0997 0.001082 -0.000609 0.000143 -In 16.11058 13.17843 1.47436 -0.000417 -0.00043 -0.000368 -In 4.38869 16.08969 16.0997 -0.000609 0.001082 0.000143 -In 13.17843 16.11058 1.47436 -0.00043 -0.000417 -0.000368 -In 16.09381 1.46747 13.17576 0.000302 -0.000302 0.000158 -In 13.17258 1.47158 16.0997 0.000609 -0.001082 0.000143 -In 1.46747 16.09381 13.17576 -0.000302 0.000302 0.000158 -In 1.47158 13.17258 16.0997 -0.001082 0.000609 0.000143 -In 4.38285 1.4507 1.47436 0.00043 0.000417 -0.000368 -In 1.4507 4.38285 1.47436 0.000417 0.00043 -0.000368 -In 1.45734 1.45734 4.39981 0.000158 0.000158 0.000802 -In 16.10276 16.10276 16.10378 0.000452 0.000452 0.001363 -In 16.09557 1.4657 1.46972 -0.000162 0.000162 0.001742 -In 1.4657 16.09557 1.46972 0.000162 -0.000162 0.001742 -In 1.45851 1.45851 16.10378 -0.000452 -0.000452 0.001363 -P 11.77403 11.77403 8.81238 0.033537 0.033537 -0.056166 -P 11.74791 8.81737 11.77696 0.043087 -0.03735 0.036943 -P 8.81737 11.74791 11.77696 -0.03735 0.043087 0.036943 -P 11.76862 8.83603 5.7813 0.022157 -0.005271 -0.026712 -P 11.59783 5.96344 8.76266 0.052593 -0.052593 -0.02194 -P 8.83603 11.76862 5.7813 -0.005271 0.022157 -0.026712 -P 8.74391 5.81337 11.77696 0.03735 -0.043087 0.036943 -P 5.96344 11.59783 8.76266 -0.052593 0.052593 -0.02194 -P 5.81337 8.74391 11.77696 -0.043087 0.03735 0.036943 -P 8.72525 5.79265 5.7813 0.005271 -0.022157 -0.026712 -P 5.79265 8.72525 5.7813 -0.022157 0.005271 -0.026712 -P 5.78724 5.78724 8.81238 -0.033537 -0.033537 -0.056166 -P 14.63133 8.79026 8.78735 -0.004659 -0.000143 0.0046 -P 8.79026 14.63133 8.78735 -0.000143 -0.004659 0.0046 -P 8.78064 8.78064 14.64468 -0.0 -0.0 -0.004309 -P 8.78064 8.78064 2.918 -0.0 -0.0 -0.000866 -P 8.77101 2.92995 8.78735 0.000143 0.004659 0.0046 -P 2.92995 8.77101 8.78735 0.004659 0.000143 0.0046 -P 14.64828 11.72021 11.72325 -0.000169 -0.006279 -0.000376 -P 11.72021 14.64828 11.72325 -0.006279 -0.000169 -0.000376 -P 11.7246 11.7246 14.65885 -0.002325 -0.002325 -0.002315 -P 14.64231 11.71645 5.85376 -0.004239 0.002875 0.003454 -P 11.71645 14.64231 5.85376 0.002875 -0.004239 0.003454 -P 14.6113 5.86709 11.69248 -0.002125 0.003514 0.002652 -P 11.70259 5.85869 14.63599 0.000487 -0.000487 -0.007749 -P 5.86709 14.6113 11.69248 0.003514 -0.002125 0.002652 -P 5.85869 11.70259 14.63599 -0.000487 0.000487 -0.007749 -P 14.62192 5.86564 5.86396 -0.004824 -0.006042 0.001231 -P 11.73642 11.73642 2.8876 -0.003175 -0.003175 0.001335 -P 11.69419 2.94997 11.69248 -0.003514 0.002125 0.002652 -P 5.86564 14.62192 5.86396 -0.006042 -0.004824 0.001231 -P 5.83668 5.83668 14.65885 0.002325 0.002325 -0.002315 -P 2.94997 11.69419 11.69248 0.002125 -0.003514 0.002652 -P 11.70587 5.8554 2.92408 -0.000833 0.000833 0.001798 -P 11.69563 2.93936 5.86396 0.006042 0.004824 0.001231 -P 5.8554 11.70587 2.92408 0.000833 -0.000833 0.001798 -P 2.93936 11.69563 5.86396 0.004824 0.006042 0.001231 -P 5.84106 2.913 11.72325 0.006279 0.000169 -0.000376 -P 2.913 5.84106 11.72325 0.000169 0.006279 -0.000376 -P 5.82485 5.82485 2.8876 0.003175 0.003175 0.001335 -P 5.84482 2.91897 5.85376 -0.002875 0.004239 0.003454 -P 2.91897 5.84482 5.85376 0.004239 -0.002875 0.003454 -P 14.66774 14.66774 8.77724 -0.005547 -0.005547 -0.000248 -P 14.66283 8.77928 14.66443 8.7e-5 0.000173 -0.002778 -P 8.77928 14.66283 14.66443 0.000173 8.7e-5 -0.002778 -P 14.65647 8.79697 2.9073 0.002119 -0.003482 -0.005007 -P 14.60147 2.95981 8.77559 0.007695 -0.007695 -0.005693 -P 8.79697 14.65647 2.9073 -0.003482 0.002119 -0.005007 -P 8.782 2.89844 14.66443 -0.000173 -8.7e-5 -0.002778 -P 2.95981 14.60147 8.77559 -0.007695 0.007695 -0.005693 -P 2.89844 8.782 14.66443 -8.7e-5 -0.000173 -0.002778 -P 8.7643 2.90481 2.9073 0.003482 -0.002119 -0.005007 -P 2.90481 8.7643 2.9073 -0.002119 0.003482 -0.005007 -P 2.89354 2.89354 8.77724 0.005547 0.005547 -0.000248 -P 0.0037 11.70646 8.78304 0.001287 -0.000374 0.003336 -P -0.0 8.78064 11.70855 -0.0 -0.0 0.001193 -P 11.70646 0.0037 8.78304 -0.000374 0.001287 0.003336 -P 8.78064 -0.0 11.70855 -0.0 -0.0 0.001193 -P 11.71196 8.78316 17.55953 -0.001218 0.000186 0.000209 -P 8.78316 11.71196 17.55953 0.000186 -0.001218 0.000209 -P -0.0 8.78064 5.85852 -0.0 -0.0 0.002284 -P 17.55757 5.85482 8.78304 -0.001287 0.000374 0.003336 -P 8.78064 -0.0 5.85852 -0.0 -0.0 0.002284 -P 5.85482 17.55757 8.78304 0.000374 -0.001287 0.003336 -P 8.77812 5.84931 17.55953 -0.000186 0.001218 0.000209 -P 5.84931 8.77812 17.55953 0.001218 -0.000186 0.000209 -P 14.64554 14.64554 14.63333 -0.001233 -0.001233 -2.8e-5 -P 14.64464 14.64464 2.93156 -0.00043 -0.00043 -0.001195 -P 14.62745 2.93382 14.63058 0.000217 -0.000217 -0.000826 -P 2.93382 14.62745 14.63058 -0.000217 0.000217 -0.000826 -P 14.63068 2.93059 2.9327 -0.000474 0.000474 0.000453 -P 2.93059 14.63068 2.9327 0.000474 -0.000474 0.000453 -P 2.91573 2.91573 14.63333 0.001233 0.001233 -2.8e-5 -P 2.91664 2.91664 2.93156 0.00043 0.00043 -0.001195 -P 0.01276 14.63649 11.70329 0.000518 -0.004327 0.002721 -P 0.01752 11.71117 14.63061 -0.002241 0.000615 -0.00276 -P 14.63649 0.01276 11.70329 -0.004327 0.000518 0.002721 -P 14.65885 11.7208 17.55841 -0.002911 0.000634 -0.002514 -P 11.71117 0.01752 14.63061 0.000615 -0.002241 -0.00276 -P 11.7208 14.65885 17.55841 0.000634 -0.002911 -0.002514 -P 0.0078 14.63504 5.85786 0.001649 0.000528 0.000229 -P 14.63504 0.0078 5.85786 0.000528 0.001649 0.000229 -P 17.54376 5.85011 14.63061 0.002241 -0.000615 -0.00276 -P 14.63277 5.85325 0.00383 -0.001352 -0.001252 -0.00119 -P 0.0118 11.71261 2.93648 -0.001947 0.000949 -0.000813 -P 5.85011 17.54376 14.63061 -0.000615 0.002241 -0.00276 -P 5.85325 14.63277 0.00383 -0.001252 -0.001352 -0.00119 -P 11.71261 0.0118 2.93648 0.000949 -0.001947 -0.000813 -P 17.54851 2.92479 11.70329 -0.000518 0.004327 0.002721 -P 11.70802 2.9285 0.00383 0.001252 0.001352 -0.00119 -P 17.54947 5.84866 2.93648 0.001947 -0.000949 -0.000813 -P 2.92479 17.54851 11.70329 0.004327 -0.000518 0.002721 -P 17.55347 2.92624 5.85786 -0.001649 -0.000528 0.000229 -P 2.9285 11.70802 0.00383 0.001352 0.001252 -0.00119 -P 5.84866 17.54947 2.93648 -0.000949 0.001947 -0.000813 -P 2.92624 17.55347 5.85786 -0.000528 -0.001649 0.000229 -P 5.84048 2.90243 17.55841 -0.000634 0.002911 -0.002514 -P 2.90243 5.84048 17.55841 0.002911 -0.000634 -0.002514 -P -0.0 -0.0 8.76888 -0.0 -0.0 0.000586 -P -0.0 8.78064 0.00962 -0.0 -0.0 -0.004029 -P 8.78064 -0.0 0.00962 -0.0 -0.0 -0.004029 -P -0.0 -0.0 14.63333 -0.0 -0.0 0.000818 -P 0.0069 14.63613 0.0017 -0.000545 0.000997 -0.000853 -P 14.63613 0.0069 0.0017 0.000997 -0.000545 -0.000853 -P -0.0 -0.0 2.92918 -0.0 -0.0 -0.000577 -P 17.55437 2.92514 0.0017 0.000545 -0.000997 -0.000853 -P 2.92514 17.55437 0.0017 -0.000997 0.000545 -0.000853 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99209863 stress="-7.64582 1.44533 0.0 1.44533 -7.64582 0.0 0.0 0.0 -6.51925" pbc="T T T" -In 8.78064 8.78064 8.89907 -0.0 0.0 0.029413 -In 10.35656 10.35656 10.34192 -0.016882 -0.016882 0.039806 -In 10.22577 7.33551 7.05606 0.058245 -0.058245 -0.00032 -In 7.33551 10.22577 7.05606 -0.058245 0.058245 -0.00032 -In 7.20471 7.20471 10.34192 0.016882 0.016882 0.039806 -In 13.17856 10.27306 7.33842 0.008505 -0.018161 -0.014767 -In 13.13556 7.35527 10.24893 0.002259 -0.015791 -0.019271 -In 10.27306 13.17856 7.33842 -0.018161 0.008505 -0.014767 -In 10.23619 7.32509 13.16792 -0.002338 0.002338 0.012418 -In 7.35527 13.13556 10.24893 -0.015791 0.002259 -0.019271 -In 7.32509 10.23619 13.16792 0.002338 -0.002338 0.012418 -In 10.27147 10.27147 4.32872 -0.003616 -0.003616 0.002746 -In 10.206 4.42572 10.24893 0.015791 -0.002259 -0.019271 -In 4.42572 10.206 10.24893 -0.002259 0.015791 -0.019271 -In 7.2898 7.2898 4.32872 0.003616 0.003616 0.002746 -In 7.28822 4.38271 7.33842 0.018161 -0.008505 -0.014767 -In 4.38271 7.28822 7.33842 -0.008505 0.018161 -0.014767 -In 13.22599 13.22599 10.26382 -0.000248 -0.000248 0.002252 -In 13.21319 10.26108 13.22269 0.009499 0.002265 0.009848 -In 10.26108 13.21319 13.22269 0.002265 0.009499 0.009848 -In 13.20451 7.3198 4.35169 0.007814 -0.000391 -0.005998 -In 13.11252 4.44875 7.33541 0.012738 -0.012738 0.008203 -In 7.3198 13.20451 4.35169 -0.000391 0.007814 -0.005998 -In 4.44875 13.11252 7.33541 -0.012738 0.012738 0.008203 -In 7.30019 4.34808 13.22269 -0.002265 -0.009499 0.009848 -In 4.34808 7.30019 13.22269 -0.009499 -0.002265 0.009848 -In 10.24148 4.35677 4.35169 0.000391 -0.007814 -0.005998 -In 4.35677 10.24148 4.35169 -0.007814 0.000391 -0.005998 -In 4.33528 4.33528 10.26382 0.000248 0.000248 0.002252 -In 16.09802 10.25125 10.25244 0.002713 -0.00103 -0.000746 -In 10.25125 16.09802 10.25244 -0.00103 0.002713 -0.000746 -In 10.24911 10.24911 16.09685 -0.000261 -0.000261 0.002848 -In 16.09377 7.32512 7.32567 -0.003246 -0.002547 -0.002327 -In 13.18063 13.18063 4.39039 -0.000112 -0.000112 -0.002099 -In 13.16201 4.39927 13.16727 0.001397 -0.001397 -0.002072 -In 7.32512 16.09377 7.32567 -0.002547 -0.003246 -0.002327 -In 7.31217 7.31217 16.09685 0.000261 0.000261 0.002848 -In 4.39927 13.16201 13.16727 -0.001397 0.001397 -0.002072 -In 10.24431 7.31697 1.45426 0.001536 -0.001536 0.001592 -In 7.31697 10.24431 1.45426 -0.001536 0.001536 0.001592 -In 10.23616 1.46751 7.32567 0.002547 0.003246 -0.002327 -In 7.31002 1.46326 10.25244 0.00103 -0.002713 -0.000746 -In 1.46751 10.23616 7.32567 0.003246 0.002547 -0.002327 -In 1.46326 7.31002 10.25244 -0.002713 0.00103 -0.000746 -In 4.38065 4.38065 4.39039 0.000112 0.000112 -0.002099 -In 16.10572 13.17512 7.32103 0.003239 -0.000188 -0.000487 -In 13.17512 16.10572 7.32103 -0.000188 0.003239 -0.000487 -In 16.08667 7.31885 13.16346 0.00091 -0.000255 0.00017 -In 13.17257 7.3162 16.09818 -0.000523 -0.000818 -0.000203 -In 7.31885 16.08667 13.16346 -0.000255 0.00091 0.00017 -In 7.3162 13.17257 16.09818 -0.000818 -0.000523 -0.000203 -In 16.10548 10.25029 4.39468 -0.002113 -1.7e-5 -0.000808 -In 16.0849 4.39803 10.24497 -0.005313 -0.001389 -0.001068 -In 10.25029 16.10548 4.39468 -1.7e-5 -0.002113 -0.000808 -In 10.24508 4.38871 16.09818 0.000818 0.000523 -0.000203 -In 4.39803 16.0849 10.24497 -0.001389 -0.005313 -0.001068 -In 4.38871 10.24508 16.09818 0.000523 0.000818 -0.000203 -In 13.18868 10.25183 1.4414 0.001203 -0.000527 0.002065 -In 10.25183 13.18868 1.4414 -0.000527 0.001203 0.002065 -In 13.16324 1.47638 10.24497 0.001389 0.005313 -0.001068 -In 10.24243 1.47461 13.16346 0.000255 -0.00091 0.00017 -In 1.47638 13.16324 10.24497 0.005313 0.001389 -0.001068 -In 1.47461 10.24243 13.16346 -0.00091 0.000255 0.00017 -In 7.30944 4.37259 1.4414 0.000527 -0.001203 0.002065 -In 7.31098 1.45579 4.39468 1.7e-5 0.002113 -0.000808 -In 4.37259 7.30944 1.4414 -0.001203 0.000527 0.002065 -In 4.38616 1.45555 7.32103 0.000188 -0.003239 -0.000487 -In 1.45579 7.31098 4.39468 0.002113 1.7e-5 -0.000808 -In 1.45555 4.38616 7.32103 -0.003239 0.000188 -0.000487 -In 16.11519 13.18051 13.17693 -9.9e-5 0.000606 0.000651 -In 13.18051 16.11519 13.17693 0.000606 -9.9e-5 0.000651 -In 13.18916 13.18916 16.10932 0.00078 0.00078 0.000149 -In 16.08555 4.39011 4.40383 -0.000538 0.001086 0.001162 -In 4.39011 16.08555 4.40383 0.001086 -0.000538 0.001162 -In 4.37211 4.37211 16.10932 -0.00078 -0.00078 0.000149 -In 13.17118 4.39009 1.46375 -0.000603 0.000603 0.001575 -In 13.17116 1.47572 4.40383 -0.001086 0.000538 0.001162 -In 4.39009 13.17118 1.46375 0.000603 -0.000603 0.001575 -In 1.47572 13.17116 4.40383 0.000538 -0.001086 0.001162 -In 4.38077 1.44609 13.17693 -0.000606 9.9e-5 0.000651 -In 1.44609 4.38077 13.17693 9.9e-5 -0.000606 0.000651 -In 16.11606 16.11606 10.25099 -0.001725 -0.001725 -0.0019 -In 16.12336 10.25253 16.10453 -0.001418 -0.001429 -0.000867 -In 10.25253 16.12336 16.10453 -0.001429 -0.001418 -0.000867 -In 16.10284 7.31337 1.46047 0.001999 0.000346 -0.001736 -In 16.08128 1.47999 7.32531 0.001706 -0.001706 0.001196 -In 7.31337 16.10284 1.46047 0.000346 0.001999 -0.001736 -In 1.47999 16.08128 7.32531 -0.001706 0.001706 0.001196 -In 7.30874 1.43792 16.10453 0.001429 0.001418 -0.000867 -In 1.43792 7.30874 16.10453 0.001418 0.001429 -0.000867 -In 10.24791 1.45844 1.46047 -0.000346 -0.001999 -0.001736 -In 1.45844 10.24791 1.46047 -0.001999 -0.000346 -0.001736 -In 1.44521 1.44521 10.25099 0.001725 0.001725 -0.0019 -In 16.10393 16.10393 4.39987 -0.000174 -0.000174 0.00039 -In 16.08976 4.38865 16.09972 0.000397 6.3e-5 -0.000618 -In 16.11056 13.1784 1.47434 -0.000503 -0.000121 -0.001239 -In 4.38865 16.08976 16.09972 6.3e-5 0.000397 -0.000618 -In 13.1784 16.11056 1.47434 -0.000121 -0.000503 -0.001239 -In 16.09384 1.46744 13.17579 9.0e-6 -9.0e-6 -0.00039 -In 13.17262 1.47152 16.09972 -6.3e-5 -0.000397 -0.000618 -In 1.46744 16.09384 13.17579 -9.0e-6 9.0e-6 -0.00039 -In 1.47152 13.17262 16.09972 -0.000397 -6.3e-5 -0.000618 -In 4.38288 1.45071 1.47434 0.000121 0.000503 -0.001239 -In 1.45071 4.38288 1.47434 0.000503 0.000121 -0.001239 -In 1.45735 1.45735 4.39987 0.000174 0.000174 0.00039 -In 16.10278 16.10278 16.10387 0.000258 0.000258 0.000223 -In 16.09555 1.46572 1.46983 -0.000368 0.000368 0.000901 -In 1.46572 16.09555 1.46983 0.000368 -0.000368 0.000901 -In 1.45849 1.45849 16.10387 -0.000258 -0.000258 0.000223 -P 11.77566 11.77566 8.80926 0.003325 0.003325 -0.023523 -P 11.75011 8.81538 11.77885 0.034092 -0.033734 0.025843 -P 8.81538 11.75011 11.77885 -0.033734 0.034092 0.025843 -P 11.76986 8.83573 5.77982 0.009918 -0.006032 -0.017646 -P 11.6008 5.96048 8.76134 0.039897 -0.039897 -0.00986 -P 8.83573 11.76986 5.77982 -0.006032 0.009918 -0.017646 -P 8.74589 5.81116 11.77885 0.033734 -0.034092 0.025843 -P 5.96048 11.6008 8.76134 -0.039897 0.039897 -0.00986 -P 5.81116 8.74589 11.77885 -0.034092 0.033734 0.025843 -P 8.72554 5.79142 5.77982 0.006032 -0.009918 -0.017646 -P 5.79142 8.72554 5.77982 -0.009918 0.006032 -0.017646 -P 5.78561 5.78561 8.80926 -0.003325 -0.003325 -0.023523 -P 14.63108 8.79029 8.78762 -0.001158 -0.004404 0.001086 -P 8.79029 14.63108 8.78762 -0.004404 -0.001158 0.001086 -P 8.78064 8.78064 14.64444 -0.0 0.0 0.002687 -P 8.78064 8.78064 2.91794 -0.0 0.0 0.001246 -P 8.77098 2.93019 8.78762 0.004404 0.001158 0.001086 -P 2.93019 8.77098 8.78762 0.001158 0.004404 0.001086 -P 14.64824 11.71987 11.72321 0.001664 -0.004535 0.001492 -P 11.71987 14.64824 11.72321 -0.004535 0.001664 0.001492 -P 11.72446 11.72446 14.65872 -0.001824 -0.001824 -0.000477 -P 14.64208 11.71664 5.85397 0.001086 -0.000874 -0.002286 -P 11.71664 14.64208 5.85397 -0.000874 0.001086 -0.002286 -P 14.61118 5.86732 11.69265 -0.001473 0.000876 -0.002459 -P 11.70261 5.85867 14.63557 0.000499 -0.000499 -0.00157 -P 5.86732 14.61118 11.69265 0.000876 -0.001473 -0.002459 -P 5.85867 11.70261 14.63557 -0.000499 0.000499 -0.00157 -P 14.62169 5.86531 5.86401 -0.007465 -0.005071 0.003173 -P 11.73626 11.73626 2.88768 -0.003455 -0.003455 0.002391 -P 11.69395 2.95009 11.69265 -0.000876 0.001473 -0.002459 -P 5.86531 14.62169 5.86401 -0.005071 -0.007465 0.003173 -P 5.83681 5.83681 14.65872 0.001824 0.001824 -0.000477 -P 2.95009 11.69395 11.69265 0.001473 -0.000876 -0.002459 -P 11.70584 5.85543 2.92416 -0.00048 0.00048 0.004079 -P 11.69597 2.93959 5.86401 0.005071 0.007465 0.003173 -P 5.85543 11.70584 2.92416 0.00048 -0.00048 0.004079 -P 2.93959 11.69597 5.86401 0.007465 0.005071 0.003173 -P 5.8414 2.91303 11.72321 0.004535 -0.001664 0.001492 -P 2.91303 5.8414 11.72321 -0.001664 0.004535 0.001492 -P 5.82501 5.82501 2.88768 0.003455 0.003455 0.002391 -P 5.84463 2.91919 5.85397 0.000874 -0.001086 -0.002286 -P 2.91919 5.84463 5.85397 -0.001086 0.000874 -0.002286 -P 14.66739 14.66739 8.77718 -0.000108 -0.000108 0.000167 -P 14.66281 8.77928 14.66426 0.003123 -0.001097 0.001548 -P 8.77928 14.66281 14.66426 -0.001097 0.003123 0.001548 -P 14.6566 8.79678 2.90703 0.00241 -0.00223 -0.003797 -P 14.60192 2.95935 8.77524 0.005284 -0.005284 -0.003274 -P 8.79678 14.6566 2.90703 -0.00223 0.00241 -0.003797 -P 8.782 2.89846 14.66426 0.001097 -0.003123 0.001548 -P 2.95935 14.60192 8.77524 -0.005284 0.005284 -0.003274 -P 2.89846 8.782 14.66426 -0.003123 0.001097 0.001548 -P 8.76449 2.90468 2.90703 0.00223 -0.00241 -0.003797 -P 2.90468 8.76449 2.90703 -0.00241 0.00223 -0.003797 -P 2.89389 2.89389 8.77718 0.000108 0.000108 0.000167 -P 0.00376 11.70643 8.78324 0.002877 -0.00036 0.000864 -P -0.0 8.78064 11.70862 -0.0 0.0 0.000275 -P 11.70643 0.00376 8.78324 -0.00036 0.002877 0.000864 -P 8.78064 -0.0 11.70862 -0.0 0.0 0.000275 -P 11.7119 8.78318 17.55953 -0.000593 0.000268 0.001687 -P 8.78318 11.7119 17.55953 0.000268 -0.000593 0.001687 -P -0.0 8.78064 5.85865 -0.0 0.0 0.000998 -P 17.55751 5.85484 8.78324 -0.002877 0.00036 0.000864 -P 8.78064 -0.0 5.85865 -0.0 0.0 0.000998 -P 5.85484 17.55751 8.78324 0.00036 -0.002877 0.000864 -P 8.7781 5.84938 17.55953 -0.000268 0.000593 0.001687 -P 5.84938 8.7781 17.55953 0.000593 -0.000268 0.001687 -P 14.64547 14.64547 14.63331 -0.000219 -0.000219 0.001234 -P 14.64462 14.64462 2.93149 0.000137 0.000137 -0.001221 -P 14.62746 2.93382 14.63053 0.000438 -0.000438 -0.000106 -P 2.93382 14.62746 14.63053 -0.000438 0.000438 -0.000106 -P 14.63067 2.93061 2.93271 -0.000447 0.000447 0.001555 -P 2.93061 14.63067 2.93271 0.000447 -0.000447 0.001555 -P 2.9158 2.9158 14.63331 0.000219 0.000219 0.001234 -P 2.91666 2.91666 2.93149 -0.000137 -0.000137 -0.001221 -P 0.01278 14.63624 11.70341 0.001511 -0.00223 0.000637 -P 0.01739 11.71118 14.63046 -0.001366 0.000152 -0.000462 -P 14.63624 0.01278 11.70341 -0.00223 0.001511 0.000637 -P 14.65868 11.72083 17.55827 -0.001673 -0.000267 -0.00076 -P 11.71118 0.01739 14.63046 0.000152 -0.001366 -0.000462 -P 11.72083 14.65868 17.55827 -0.000267 -0.001673 -0.00076 -P 0.00787 14.63508 5.85785 0.002832 0.001074 0.000359 -P 14.63508 0.00787 5.85785 0.001074 0.002832 0.000359 -P 17.54388 5.85009 14.63046 0.001366 -0.000152 -0.000462 -P 14.63271 5.85318 0.00376 0.000147 -7.7e-5 0.000524 -P 0.01169 11.71268 2.93643 -0.000406 -0.000549 -0.000766 -P 5.85009 17.54388 14.63046 -0.000152 0.001366 -0.000462 -P 5.85318 14.63271 0.00376 -7.7e-5 0.000147 0.000524 -P 11.71268 0.01169 2.93643 -0.000549 -0.000406 -0.000766 -P 17.54849 2.92503 11.70341 -0.001511 0.00223 0.000637 -P 11.70809 2.92857 0.00376 7.7e-5 -0.000147 0.000524 -P 17.54958 5.8486 2.93643 0.000406 0.000549 -0.000766 -P 2.92503 17.54849 11.70341 0.00223 -0.001511 0.000637 -P 17.55341 2.92619 5.85785 -0.002832 -0.001074 0.000359 -P 2.92857 11.70809 0.00376 -0.000147 7.7e-5 0.000524 -P 5.8486 17.54958 2.93643 0.000549 0.000406 -0.000766 -P 2.92619 17.55341 5.85785 -0.001074 -0.002832 0.000359 -P 5.84045 2.90259 17.55827 0.000267 0.001673 -0.00076 -P 2.90259 5.84045 17.55827 0.001673 0.000267 -0.00076 -P -0.0 -0.0 8.76884 -0.0 0.0 0.00178 -P -0.0 8.78064 0.00939 -0.0 0.0 -0.002501 -P 8.78064 -0.0 0.00939 -0.0 0.0 -0.002501 -P -0.0 -0.0 14.63336 -0.0 0.0 0.000928 -P 0.00688 14.63619 0.00164 -0.000396 0.000571 0.000234 -P 14.63619 0.00688 0.00164 0.000571 -0.000396 0.000234 -P -0.0 -0.0 2.92914 -0.0 0.0 0.00045 -P 17.5544 2.92508 0.00164 0.000396 -0.000571 0.000234 -P 2.92508 17.5544 0.00164 -0.000571 0.000396 0.000234 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99339378 stress="-7.63373 1.3729 0.0 1.3729 -7.63373 0.0 0.0 0.0 -6.52708" pbc="T T T" -In 8.78064 8.78064 8.90104 0.0 -0.0 -0.021689 -In 10.35627 10.35627 10.3491 0.00542 0.00542 -0.002084 -In 10.23203 7.32924 7.05459 0.02318 -0.02318 0.022066 -In 7.32924 10.23203 7.05459 -0.02318 0.02318 0.022066 -In 7.20501 7.20501 10.3491 -0.00542 -0.00542 -0.002084 -In 13.17923 10.27102 7.33694 0.006711 -0.004756 -0.00745 -In 13.13514 7.35377 10.24689 0.011829 -0.010321 -0.006871 -In 10.27102 13.17923 7.33694 -0.004756 0.006711 -0.00745 -In 10.23562 7.32566 13.16861 0.005728 -0.005728 0.015182 -In 7.35377 13.13514 10.24689 -0.010321 0.011829 -0.006871 -In 7.32566 10.23562 13.16861 -0.005728 0.005728 0.015182 -In 10.2712 10.2712 4.32921 -0.003876 -0.003876 -0.002486 -In 10.2075 4.42613 10.24689 0.010321 -0.011829 -0.006871 -In 4.42613 10.2075 10.24689 -0.011829 0.010321 -0.006871 -In 7.29007 7.29007 4.32921 0.003876 0.003876 -0.002486 -In 7.29026 4.38205 7.33694 0.004756 -0.006711 -0.00745 -In 4.38205 7.29026 7.33694 -0.006711 0.004756 -0.00745 -In 13.22631 13.22631 10.26454 -0.005203 -0.005203 -0.004222 -In 13.21364 10.26106 13.22339 0.01341 0.007059 0.010162 -In 10.26106 13.21364 13.22339 0.007059 0.01341 0.010162 -In 13.2046 7.32046 4.35185 0.015439 -0.012704 -0.015923 -In 13.11217 4.4491 7.33752 0.033675 -0.033675 -0.017386 -In 7.32046 13.2046 4.35185 -0.012704 0.015439 -0.015923 -In 4.4491 13.11217 7.33752 -0.033675 0.033675 -0.017386 -In 7.30021 4.34763 13.22339 -0.007059 -0.01341 0.010162 -In 4.34763 7.30021 13.22339 -0.01341 -0.007059 0.010162 -In 10.24081 4.35668 4.35185 0.012704 -0.015439 -0.015923 -In 4.35668 10.24081 4.35185 -0.015439 0.012704 -0.015923 -In 4.33496 4.33496 10.26454 0.005203 0.005203 -0.004222 -In 16.09828 10.2511 10.25216 0.001267 0.000253 0.002765 -In 10.2511 16.09828 10.25216 0.000253 0.001267 0.002765 -In 10.24907 10.24907 16.09715 0.00022 0.00022 0.001118 -In 16.09353 7.3249 7.32533 -0.003236 -0.002192 0.000381 -In 13.18065 13.18065 4.39009 -0.000868 -0.000868 0.000519 -In 13.16218 4.3991 13.16702 0.000171 -0.000171 -0.000297 -In 7.3249 16.09353 7.32533 -0.002192 -0.003236 0.000381 -In 7.31221 7.31221 16.09715 -0.00022 -0.00022 0.001118 -In 4.3991 13.16218 13.16702 -0.000171 0.000171 -0.000297 -In 10.24436 7.31692 1.45449 0.002408 -0.002408 -9.3e-5 -In 7.31692 10.24436 1.45449 -0.002408 0.002408 -9.3e-5 -In 10.23637 1.46774 7.32533 0.002192 0.003236 0.000381 -In 7.31018 1.463 10.25216 -0.000253 -0.001267 0.002765 -In 1.46774 10.23637 7.32533 0.003236 0.002192 0.000381 -In 1.463 7.31018 10.25216 -0.001267 -0.000253 0.002765 -In 4.38063 4.38063 4.39009 0.000868 0.000868 0.000519 -In 16.10617 13.17506 7.32085 -0.000841 1.9e-5 0.001962 -In 13.17506 16.10617 7.32085 1.9e-5 -0.000841 0.001962 -In 16.0867 7.31876 13.16346 0.001368 0.000461 0.000177 -In 13.17265 7.31636 16.09835 -0.002764 -0.00471 -0.003523 -In 7.31876 16.0867 13.16346 0.000461 0.001368 0.000177 -In 7.31636 13.17265 16.09835 -0.00471 -0.002764 -0.003523 -In 16.10544 10.24999 4.3944 -0.003903 0.005268 0.002992 -In 16.08437 4.39774 10.24454 -0.002694 0.001666 0.005138 -In 10.24999 16.10544 4.3944 0.005268 -0.003903 0.002992 -In 10.24492 4.38862 16.09835 0.00471 0.002764 -0.003523 -In 4.39774 16.08437 10.24454 0.001666 -0.002694 0.005138 -In 4.38862 10.24492 16.09835 0.002764 0.00471 -0.003523 -In 13.18889 10.25176 1.44167 -0.001039 0.000161 -0.000165 -In 10.25176 13.18889 1.44167 0.000161 -0.001039 -0.000165 -In 13.16353 1.4769 10.24454 -0.001666 0.002694 0.005138 -In 10.24252 1.47458 13.16346 -0.000461 -0.001368 0.000177 -In 1.4769 13.16353 10.24454 0.002694 -0.001666 0.005138 -In 1.47458 10.24252 13.16346 -0.001368 -0.000461 0.000177 -In 7.30952 4.37238 1.44167 -0.000161 0.001039 -0.000165 -In 7.31128 1.45584 4.3944 -0.005268 0.003903 0.002992 -In 4.37238 7.30952 1.44167 0.001039 -0.000161 -0.000165 -In 4.38621 1.4551 7.32085 -1.9e-5 0.000841 0.001962 -In 1.45584 7.31128 4.3944 0.003903 -0.005268 0.002992 -In 1.4551 4.38621 7.32085 0.000841 -1.9e-5 0.001962 -In 16.11531 13.18078 13.17718 -0.002789 -0.003051 -0.002707 -In 13.18078 16.11531 13.17718 -0.003051 -0.002789 -0.002707 -In 13.18933 13.18933 16.1095 -0.001321 -0.001321 -0.003016 -In 16.08544 4.39035 4.40403 0.000325 -0.000805 -0.000815 -In 4.39035 16.08544 4.40403 -0.000805 0.000325 -0.000815 -In 4.37194 4.37194 16.1095 0.001321 0.001321 -0.003016 -In 13.17111 4.39016 1.464 -0.000626 0.000626 -0.000148 -In 13.17093 1.47583 4.40403 0.000805 -0.000325 -0.000815 -In 4.39016 13.17111 1.464 0.000626 -0.000626 -0.000148 -In 1.47583 13.17093 4.40403 -0.000325 0.000805 -0.000815 -In 4.38049 1.44596 13.17718 0.003051 0.002789 -0.002707 -In 1.44596 4.38049 13.17718 0.002789 0.003051 -0.002707 -In 16.11615 16.11615 10.25109 -0.005036 -0.005036 -0.00368 -In 16.12325 10.25245 16.10458 -0.001117 -0.001031 -0.002754 -In 10.25245 16.12325 16.10458 -0.001031 -0.001117 -0.002754 -In 16.10291 7.31368 1.46054 0.003038 -0.004723 -0.00508 -In 16.08113 1.48015 7.32585 0.006222 -0.006222 -0.005309 -In 7.31368 16.10291 1.46054 -0.004723 0.003038 -0.00508 -In 1.48015 16.08113 7.32585 -0.006222 0.006222 -0.005309 -In 7.30883 1.43803 16.10458 0.001031 0.001117 -0.002754 -In 1.43803 7.30883 16.10458 0.001117 0.001031 -0.002754 -In 10.2476 1.45837 1.46054 0.004723 -0.003038 -0.00508 -In 1.45837 10.2476 1.46054 -0.003038 0.004723 -0.00508 -In 1.44513 1.44513 10.25109 0.005036 0.005036 -0.00368 -In 16.10392 16.10392 4.39995 -0.000198 -0.000198 -0.000132 -In 16.08984 4.38861 16.09975 -0.000375 0.000861 -0.001612 -In 16.11054 13.17836 1.47431 -0.000566 0.000313 -0.002198 -In 4.38861 16.08984 16.09975 0.000861 -0.000375 -0.001612 -In 13.17836 16.11054 1.47431 0.000313 -0.000566 -0.002198 -In 16.09388 1.4674 13.17582 -0.000361 0.000361 -0.001141 -In 13.17267 1.47143 16.09975 -0.000861 0.000375 -0.001612 -In 1.4674 16.09388 13.17582 0.000361 -0.000361 -0.001141 -In 1.47143 13.17267 16.09975 0.000375 -0.000861 -0.001612 -In 4.38292 1.45073 1.47431 -0.000313 0.000566 -0.002198 -In 1.45073 4.38292 1.47431 0.000566 -0.000313 -0.002198 -In 1.45736 1.45736 4.39995 0.000198 0.000198 -0.000132 -In 16.10281 16.10281 16.10397 6.5e-5 6.5e-5 -0.001143 -In 16.09553 1.46574 1.46997 -0.00062 0.00062 -0.00012 -In 1.46574 16.09553 1.46997 0.00062 -0.00062 -0.00012 -In 1.45846 1.45846 16.10397 -6.5e-5 -6.5e-5 -0.001143 -P 11.77767 11.77767 8.80541 -0.032752 -0.032752 0.015728 -P 11.75284 8.81293 11.78118 0.023046 -0.029429 0.012195 -P 8.81293 11.75284 11.78118 -0.029429 0.023046 0.012195 -P 11.77139 8.83537 5.778 -0.005348 -0.006988 -0.006365 -P 11.60446 5.95681 8.7597 0.023762 -0.023762 0.005655 -P 8.83537 11.77139 5.778 -0.006988 -0.005348 -0.006365 -P 8.74835 5.80844 11.78118 0.029429 -0.023046 0.012195 -P 5.95681 11.60446 8.7597 -0.023762 0.023762 0.005655 -P 5.80844 8.74835 11.78118 -0.023046 0.029429 0.012195 -P 8.72591 5.78988 5.778 0.006988 0.005348 -0.006365 -P 5.78988 8.72591 5.778 0.005348 0.006988 -0.006365 -P 5.7836 5.7836 8.80541 0.032752 0.032752 0.015728 -P 14.63079 8.79033 8.78796 0.003128 -0.009695 -0.003265 -P 8.79033 14.63079 8.78796 -0.009695 0.003128 -0.003265 -P 8.78064 8.78064 14.64414 0.0 -0.0 0.011326 -P 8.78064 8.78064 2.91788 0.0 -0.0 0.003831 -P 8.77095 2.93049 8.78796 0.009695 -0.003128 -0.003265 -P 2.93049 8.77095 8.78796 -0.003128 0.009695 -0.003265 -P 14.6482 11.71945 11.72316 0.003961 -0.002391 0.003792 -P 11.71945 14.6482 11.72316 -0.002391 0.003961 0.003792 -P 11.7243 11.7243 14.65855 -0.001208 -0.001208 0.001793 -P 14.6418 11.71688 5.85422 0.007664 -0.005507 -0.009393 -P 11.71688 14.6418 5.85422 -0.005507 0.007664 -0.009393 -P 14.61104 5.86761 11.69285 -0.000698 -0.002403 -0.008831 -P 11.70263 5.85864 14.63505 0.000518 -0.000518 0.006032 -P 5.86761 14.61104 11.69285 -0.002403 -0.000698 -0.008831 -P 5.85864 11.70263 14.63505 -0.000518 0.000518 0.006032 -P 14.6214 5.8649 5.86406 -0.010751 -0.003867 0.005578 -P 11.73606 11.73606 2.88778 -0.003808 -0.003808 0.003665 -P 11.69366 2.95024 11.69285 0.002403 0.000698 -0.008831 -P 5.8649 14.6214 5.86406 -0.003867 -0.010751 0.005578 -P 5.83697 5.83697 14.65855 0.001208 0.001208 0.001793 -P 2.95024 11.69366 11.69285 0.000698 0.002403 -0.008831 -P 11.7058 5.85547 2.92426 -5.0e-5 5.0e-5 0.006884 -P 11.69638 2.93987 5.86406 0.003867 0.010751 0.005578 -P 5.85547 11.7058 2.92426 5.0e-5 -5.0e-5 0.006884 -P 2.93987 11.69638 5.86406 0.010751 0.003867 0.005578 -P 5.84183 2.91308 11.72316 0.002391 -0.003961 0.003792 -P 2.91308 5.84183 11.72316 -0.003961 0.002391 0.003792 -P 5.82521 5.82521 2.88778 0.003808 0.003808 0.003665 -P 5.8444 2.91947 5.85422 0.005507 -0.007664 -0.009393 -P 2.91947 5.8444 5.85422 -0.007664 0.005507 -0.009393 -P 14.66695 14.66695 8.77711 0.006616 0.006616 0.000654 -P 14.66279 8.77928 14.66404 0.006898 -0.002669 0.00689 -P 8.77928 14.66279 14.66404 -0.002669 0.006898 0.00689 -P 14.65675 8.79655 2.90669 0.002773 -0.000688 -0.002337 -P 14.60248 2.95879 8.77481 0.002275 -0.002275 -0.000298 -P 8.79655 14.65675 2.90669 -0.000688 0.002773 -0.002337 -P 8.782 2.89849 14.66404 0.002669 -0.006898 0.00689 -P 2.95879 14.60248 8.77481 -0.002275 0.002275 -0.000298 -P 2.89849 8.782 14.66404 -0.006898 0.002669 0.00689 -P 8.76472 2.90452 2.90669 0.000688 -0.002773 -0.002337 -P 2.90452 8.76472 2.90669 -0.002773 0.000688 -0.002337 -P 2.89432 2.89432 8.77711 -0.006616 -0.006616 0.000654 -P 0.00384 11.70641 8.78347 0.004862 -0.000335 -0.002215 -P -0.0 8.78064 11.70871 0.0 -0.0 -0.00089 -P 11.70641 0.00384 8.78347 -0.000335 0.004862 -0.002215 -P 8.78064 -0.0 11.70871 0.0 -0.0 -0.00089 -P 11.71182 8.7832 17.55954 0.000178 0.000372 0.003493 -P 8.7832 11.71182 17.55954 0.000372 0.000178 0.003493 -P -0.0 8.78064 5.85882 0.0 -0.0 -0.000622 -P 17.55744 5.85487 8.78347 -0.004862 0.000335 -0.002215 -P 8.78064 -0.0 5.85882 0.0 -0.0 -0.000622 -P 5.85487 17.55744 8.78347 0.000335 -0.004862 -0.002215 -P 8.77808 5.84946 17.55954 -0.000372 -0.000178 0.003493 -P 5.84946 8.77808 17.55954 -0.000178 -0.000372 0.003493 -P 14.64538 14.64538 14.63329 0.001037 0.001037 0.002792 -P 14.64459 14.64459 2.93141 0.000834 0.000834 -0.001288 -P 14.62746 2.93381 14.63046 0.000718 -0.000718 0.000759 -P 2.93381 14.62746 14.63046 -0.000718 0.000718 0.000759 -P 14.63066 2.93062 2.93273 -0.000418 0.000418 0.002907 -P 2.93062 14.63066 2.93273 0.000418 -0.000418 0.002907 -P 2.91589 2.91589 14.63329 -0.001037 -0.001037 0.002792 -P 2.91668 2.91668 2.93141 -0.000834 -0.000834 -0.001288 -P 0.01281 14.63594 11.70355 0.002755 0.00037 -0.001943 -P 0.01724 11.7112 14.63027 -0.00028 -0.0004 0.002349 -P 14.63594 0.01281 11.70355 0.00037 0.002755 -0.001943 -P 14.65847 11.72087 17.5581 -0.000142 -0.001377 0.001387 -P 11.7112 0.01724 14.63027 -0.0004 -0.00028 0.002349 -P 11.72087 14.65847 17.5581 -0.001377 -0.000142 0.001387 -P 0.00795 14.63514 5.85785 0.004316 0.001744 0.000506 -P 14.63514 0.00795 5.85785 0.001744 0.004316 0.000506 -P 17.54404 5.85008 14.63027 0.00028 0.0004 0.002349 -P 14.63263 5.8531 0.00367 0.001996 0.001373 0.002611 -P 0.01156 11.71276 2.93638 0.001495 -0.002407 -0.000729 -P 5.85008 17.54404 14.63027 0.0004 0.00028 0.002349 -P 5.8531 14.63263 0.00367 0.001373 0.001996 0.002611 -P 11.71276 0.01156 2.93638 -0.002407 0.001495 -0.000729 -P 17.54847 2.92533 11.70355 -0.002755 -0.00037 -0.001943 -P 11.70818 2.92864 0.00367 -0.001373 -0.001996 0.002611 -P 17.54972 5.84852 2.93638 -0.001495 0.002407 -0.000729 -P 2.92533 17.54847 11.70355 -0.00037 -0.002755 -0.001943 -P 17.55332 2.92614 5.85785 -0.004316 -0.001744 0.000506 -P 2.92864 11.70818 0.00367 -0.001996 -0.001373 0.002611 -P 5.84852 17.54972 2.93638 0.002407 -0.001495 -0.000729 -P 2.92614 17.55332 5.85785 -0.001744 -0.004316 0.000506 -P 5.84041 2.9028 17.5581 0.001377 0.000142 0.001387 -P 2.9028 5.84041 17.5581 0.000142 0.001377 0.001387 -P -0.0 -0.0 8.76878 0.0 -0.0 0.003257 -P -0.0 8.78064 0.0091 0.0 -0.0 -0.000639 -P 8.78064 -0.0 0.0091 0.0 -0.0 -0.000639 -P -0.0 -0.0 14.63339 0.0 -0.0 0.001055 -P 0.00684 14.63626 0.00157 -0.000218 4.9e-5 0.00155 -P 14.63626 0.00684 0.00157 4.9e-5 -0.000218 0.00155 -P -0.0 -0.0 2.92909 0.0 -0.0 0.001697 -P 17.55443 2.92502 0.00157 0.000218 -4.9e-5 0.00155 -P 2.92502 17.55443 0.00157 -4.9e-5 0.000218 0.00155 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1039.99308141 stress="-7.63161 1.35261 0.0 1.35261 -7.63161 0.0 0.0 0.0 -6.53078" pbc="T T T" -In 8.78064 8.78064 8.9016 0.0 0.0 -0.03529 -In 10.35619 10.35619 10.35114 0.011301 0.011301 -0.012333 -In 10.23381 7.32746 7.05417 0.014578 -0.014578 0.027803 -In 7.32746 10.23381 7.05417 -0.014578 0.014578 0.027803 -In 7.20509 7.20509 10.35114 -0.011301 -0.011301 -0.012333 -In 13.17942 10.27044 7.33651 0.006333 -0.001697 -0.005824 -In 13.13502 7.35334 10.24631 0.014068 -0.009391 -0.00442 -In 10.27044 13.17942 7.33651 -0.001697 0.006333 -0.005824 -In 10.23546 7.32582 13.16881 0.007753 -0.007753 0.016106 -In 7.35334 13.13502 10.24631 -0.009391 0.014068 -0.00442 -In 7.32582 10.23546 13.16881 -0.007753 0.007753 0.016106 -In 10.27113 10.27113 4.32935 -0.004194 -0.004194 -0.003405 -In 10.20793 4.42625 10.24631 0.009391 -0.014068 -0.00442 -In 4.42625 10.20793 10.24631 -0.014068 0.009391 -0.00442 -In 7.29015 7.29015 4.32935 0.004194 0.004194 -0.003405 -In 7.29084 4.38186 7.33651 0.001697 -0.006333 -0.005824 -In 4.38186 7.29084 7.33651 -0.006333 0.001697 -0.005824 -In 13.2264 13.2264 10.26475 -0.00655 -0.00655 -0.005594 -In 13.21377 10.26106 13.22358 0.014627 0.008571 0.010663 -In 10.26106 13.21377 13.22358 0.008571 0.014627 0.010663 -In 13.20462 7.32065 4.3519 0.017834 -0.016007 -0.0187 -In 13.11207 4.4492 7.33812 0.039725 -0.039725 -0.024035 -In 7.32065 13.20462 4.3519 -0.016007 0.017834 -0.0187 -In 4.4492 13.11207 7.33812 -0.039725 0.039725 -0.024035 -In 7.30022 4.3475 13.22358 -0.008571 -0.014627 0.010663 -In 4.3475 7.30022 13.22358 -0.014627 -0.008571 0.010663 -In 10.24062 4.35665 4.3519 0.016007 -0.017834 -0.0187 -In 4.35665 10.24062 4.3519 -0.017834 0.016007 -0.0187 -In 4.33487 4.33487 10.26475 0.00655 0.00655 -0.005594 -In 16.09835 10.25106 10.25208 0.001018 0.000458 0.003447 -In 10.25106 16.09835 10.25208 0.000458 0.001018 0.003447 -In 10.24906 10.24906 16.09724 0.000301 0.000301 0.000749 -In 16.09347 7.32484 7.32523 -0.003364 -0.002219 0.000884 -In 13.18065 13.18065 4.39 -0.00107 -0.00107 0.001077 -In 13.16223 4.39905 13.16694 -0.000141 0.000141 8.7e-5 -In 7.32484 16.09347 7.32523 -0.002219 -0.003364 0.000884 -In 7.31222 7.31222 16.09724 -0.000301 -0.000301 0.000749 -In 4.39905 13.16223 13.16694 0.000141 -0.000141 8.7e-5 -In 10.24437 7.3169 1.45456 0.002625 -0.002625 -0.000469 -In 7.3169 10.24437 1.45456 -0.002625 0.002625 -0.000469 -In 10.23644 1.46781 7.32523 0.002219 0.003364 0.000884 -In 7.31022 1.46292 10.25208 -0.000458 -0.001018 0.003447 -In 1.46781 10.23644 7.32523 0.003364 0.002219 0.000884 -In 1.46292 7.31022 10.25208 -0.001018 -0.000458 0.003447 -In 4.38062 4.38062 4.39 0.00107 0.00107 0.001077 -In 16.1063 13.17505 7.3208 -0.001813 3.8e-5 0.002565 -In 13.17505 16.1063 7.3208 3.8e-5 -0.001813 0.002565 -In 16.08671 7.31873 13.16345 0.001445 0.00063 0.000102 -In 13.17267 7.31641 16.0984 -0.003359 -0.005661 -0.004508 -In 7.31873 16.08671 13.16345 0.00063 0.001445 0.000102 -In 7.31641 13.17267 16.0984 -0.005661 -0.003359 -0.004508 -In 16.10542 10.24991 4.39432 -0.004371 0.006981 0.00419 -In 16.08423 4.39766 10.24442 -0.002271 0.002388 0.006658 -In 10.24991 16.10542 4.39432 0.006981 -0.004371 0.00419 -In 10.24487 4.3886 16.0984 0.005661 0.003359 -0.004508 -In 4.39766 16.08423 10.24442 0.002388 -0.002271 0.006658 -In 4.3886 10.24487 16.0984 0.003359 0.005661 -0.004508 -In 13.18895 10.25173 1.44174 -0.001607 0.00036 -0.000776 -In 10.25173 13.18895 1.44174 0.00036 -0.001607 -0.000776 -In 13.16362 1.47705 10.24442 -0.002388 0.002271 0.006658 -In 10.24254 1.47457 13.16345 -0.00063 -0.001445 0.000102 -In 1.47705 13.16362 10.24442 0.002271 -0.002388 0.006658 -In 1.47457 10.24254 13.16345 -0.001445 -0.00063 0.000102 -In 7.30954 4.37233 1.44174 -0.00036 0.001607 -0.000776 -In 7.31137 1.45585 4.39432 -0.006981 0.004371 0.00419 -In 4.37233 7.30954 1.44174 0.001607 -0.00036 -0.000776 -In 4.38623 1.45497 7.3208 -3.8e-5 0.001813 0.002565 -In 1.45585 7.31137 4.39432 0.004371 -0.006981 0.00419 -In 1.45497 4.38623 7.3208 0.001813 -3.8e-5 0.002565 -In 16.11535 13.18086 13.17725 -0.003586 -0.003799 -0.003457 -In 13.18086 16.11535 13.17725 -0.003799 -0.003586 -0.003457 -In 13.18938 13.18938 16.10955 -0.001936 -0.001936 -0.003987 -In 16.08541 4.39041 4.40408 0.000475 -0.001045 -0.001205 -In 4.39041 16.08541 4.40408 -0.001045 0.000475 -0.001205 -In 4.37189 4.37189 16.10955 0.001936 0.001936 -0.003987 -In 13.17109 4.39018 1.46407 -0.000697 0.000697 -0.000415 -In 13.17086 1.47586 4.40408 0.001045 -0.000475 -0.001205 -In 4.39018 13.17109 1.46407 0.000697 -0.000697 -0.000415 -In 1.47586 13.17086 4.40408 -0.000475 0.001045 -0.001205 -In 4.38041 1.44593 13.17725 0.003799 0.003586 -0.003457 -In 1.44593 4.38041 13.17725 0.003586 0.003799 -0.003457 -In 16.11617 16.11617 10.25111 -0.005725 -0.005725 -0.003888 -In 16.12321 10.25242 16.1046 -0.00119 -0.000972 -0.003221 -In 10.25242 16.12321 16.1046 -0.000972 -0.00119 -0.003221 -In 16.10293 7.31376 1.46057 0.003436 -0.005912 -0.005969 -In 16.08109 1.48019 7.326 0.007444 -0.007444 -0.006992 -In 7.31376 16.10293 1.46057 -0.005912 0.003436 -0.005969 -In 1.48019 16.08109 7.326 -0.007444 0.007444 -0.006992 -In 7.30885 1.43806 16.1046 0.000972 0.00119 -0.003221 -In 1.43806 7.30885 16.1046 0.00119 0.000972 -0.003221 -In 10.24751 1.45835 1.46057 0.005912 -0.003436 -0.005969 -In 1.45835 10.24751 1.46057 -0.003436 0.005912 -0.005969 -In 1.4451 1.4451 10.25111 0.005725 0.005725 -0.003888 -In 16.10391 16.10391 4.39997 -0.000218 -0.000218 -0.00026 -In 16.08987 4.38859 16.09976 -0.0004 0.000998 -0.001919 -In 16.11054 13.17834 1.47431 -0.000495 0.000498 -0.002282 -In 4.38859 16.08987 16.09976 0.000998 -0.0004 -0.001919 -In 13.17834 16.11054 1.47431 0.000498 -0.000495 -0.002282 -In 16.09389 1.46739 13.17583 -0.000359 0.000359 -0.001337 -In 13.17268 1.47141 16.09976 -0.000998 0.0004 -0.001919 -In 1.46739 16.09389 13.17583 0.000359 -0.000359 -0.001337 -In 1.47141 13.17268 16.09976 0.0004 -0.000998 -0.001919 -In 4.38293 1.45074 1.47431 -0.000498 0.000495 -0.002282 -In 1.45074 4.38293 1.47431 0.000495 -0.000498 -0.002282 -In 1.45736 1.45736 4.39997 0.000218 0.000218 -0.00026 -In 16.10282 16.10282 16.104 7.8e-5 7.8e-5 -0.001393 -In 16.09552 1.46575 1.47001 -0.000722 0.000722 -0.000327 -In 1.46575 16.09552 1.47001 0.000722 -0.000722 -0.000327 -In 1.45845 1.45845 16.104 -7.8e-5 -7.8e-5 -0.001393 -P 11.77825 11.77825 8.80431 -0.042738 -0.042738 0.026604 -P 11.75361 8.81223 11.78184 0.019874 -0.028215 0.008304 -P 8.81223 11.75361 11.78184 -0.028215 0.019874 0.008304 -P 11.77183 8.83526 5.77748 -0.009706 -0.007271 -0.003166 -P 11.60551 5.95577 8.75924 0.019134 -0.019134 0.01013 -P 8.83526 11.77183 5.77748 -0.007271 -0.009706 -0.003166 -P 8.74904 5.80766 11.78184 0.028215 -0.019874 0.008304 -P 5.95577 11.60551 8.75924 -0.019134 0.019134 0.01013 -P 5.80766 8.74904 11.78184 -0.019874 0.028215 0.008304 -P 8.72601 5.78945 5.77748 0.007271 0.009706 -0.003166 -P 5.78945 8.72601 5.77748 0.009706 0.007271 -0.003166 -P 5.78303 5.78303 8.80431 0.042738 0.042738 0.026604 -P 14.6307 8.79034 8.78805 0.00433 -0.011201 -0.004531 -P 8.79034 14.6307 8.78805 -0.011201 0.00433 -0.004531 -P 8.78064 8.78064 14.64405 0.0 0.0 0.013731 -P 8.78064 8.78064 2.91786 0.0 0.0 0.004542 -P 8.77094 2.93057 8.78805 0.011201 -0.00433 -0.004531 -P 2.93057 8.77094 8.78805 -0.00433 0.011201 -0.004531 -P 14.64818 11.71933 11.72315 0.0046 -0.001769 0.004424 -P 11.71933 14.64818 11.72315 -0.001769 0.0046 0.004424 -P 11.72426 11.72426 14.6585 -0.001023 -0.001023 0.002421 -P 14.64172 11.71694 5.85429 0.009529 -0.006824 -0.011434 -P 11.71694 14.64172 5.85429 -0.006824 0.009529 -0.011434 -P 14.611 5.86769 11.6929 -0.000483 -0.00335 -0.010659 -P 11.70264 5.85863 14.63491 0.000525 -0.000525 0.008166 -P 5.86769 14.611 11.6929 -0.00335 -0.000483 -0.010659 -P 5.85863 11.70264 14.63491 -0.000525 0.000525 0.008166 -P 14.62132 5.86478 5.86407 -0.011647 -0.003512 0.006231 -P 11.73601 11.73601 2.8878 -0.003897 -0.003897 0.003998 -P 11.69358 2.95028 11.6929 0.00335 0.000483 -0.010659 -P 5.86478 14.62132 5.86407 -0.003512 -0.011647 0.006231 -P 5.83702 5.83702 14.6585 0.001023 0.001023 0.002421 -P 2.95028 11.69358 11.6929 0.000483 0.00335 -0.010659 -P 11.70579 5.85549 2.92429 7.6e-5 -7.6e-5 0.007633 -P 11.6965 2.93995 5.86407 0.003512 0.011647 0.006231 -P 5.85549 11.70579 2.92429 -7.6e-5 7.6e-5 0.007633 -P 2.93995 11.6965 5.86407 0.011647 0.003512 0.006231 -P 5.84195 2.91309 11.72315 0.001769 -0.0046 0.004424 -P 2.91309 5.84195 11.72315 -0.0046 0.001769 0.004424 -P 5.82527 5.82527 2.8878 0.003897 0.003897 0.003998 -P 5.84433 2.91955 5.85429 0.006824 -0.009529 -0.011434 -P 2.91955 5.84433 5.85429 -0.009529 0.006824 -0.011434 -P 14.66683 14.66683 8.77708 0.008512 0.008512 0.000768 -P 14.66278 8.77928 14.66398 0.007966 -0.003111 0.008396 -P 8.77928 14.66278 14.66398 -0.003111 0.007966 0.008396 -P 14.6568 8.79649 2.9066 0.002886 -0.000246 -0.001951 -P 14.60264 2.95863 8.77469 0.001426 -0.001426 0.000531 -P 8.79649 14.6568 2.9066 -0.000246 0.002886 -0.001951 -P 8.78199 2.8985 14.66398 0.003111 -0.007966 0.008396 -P 2.95863 14.60264 8.77469 -0.001426 0.001426 0.000531 -P 2.8985 8.78199 14.66398 -0.007966 0.003111 0.008396 -P 8.76479 2.90448 2.9066 0.000246 -0.002886 -0.001951 -P 2.90448 8.76479 2.9066 -0.002886 0.000246 -0.001951 -P 2.89445 2.89445 8.77708 -0.008512 -0.008512 0.000768 -P 0.00386 11.7064 8.78354 0.005427 -0.000328 -0.003116 -P -0.0 8.78064 11.70874 0.0 0.0 -0.001253 -P 11.7064 0.00386 8.78354 -0.000328 0.005427 -0.003116 -P 8.78064 -0.0 11.70874 0.0 0.0 -0.001253 -P 11.7118 8.78321 17.55954 0.000403 0.000405 0.003973 -P 8.78321 11.7118 17.55954 0.000405 0.000403 0.003973 -P -0.0 8.78064 5.85886 0.0 0.0 -0.001114 -P 17.55741 5.85488 8.78354 -0.005427 0.000328 -0.003116 -P 8.78064 -0.0 5.85886 0.0 0.0 -0.001114 -P 5.85488 17.55741 8.78354 0.000328 -0.005427 -0.003116 -P 8.77807 5.84948 17.55954 -0.000405 -0.000403 0.003973 -P 5.84948 8.77807 17.55954 -0.000403 -0.000405 0.003973 -P 14.64536 14.64536 14.63328 0.00139 0.00139 0.003205 -P 14.64458 14.64458 2.93138 0.001028 0.001028 -0.001335 -P 14.62747 2.93381 14.63044 0.000802 -0.000802 0.000973 -P 2.93381 14.62747 14.63044 -0.000802 0.000802 0.000973 -P 14.63065 2.93062 2.93273 -0.000411 0.000411 0.003261 -P 2.93062 14.63065 2.93273 0.000411 -0.000411 0.003261 -P 2.91592 2.91592 14.63328 -0.00139 -0.00139 0.003205 -P 2.91669 2.91669 2.93138 -0.001028 -0.001028 -0.001335 -P 0.01281 14.63585 11.7036 0.003105 0.001119 -0.002689 -P 0.01719 11.7112 14.63022 2.9e-5 -0.000549 0.003124 -P 14.63585 0.01281 11.7036 0.001119 0.003105 -0.002689 -P 14.65841 11.72088 17.55805 0.000286 -0.001687 0.001962 -P 11.7112 0.01719 14.63022 -0.000549 2.9e-5 0.003124 -P 11.72088 14.65841 17.55805 -0.001687 0.000286 0.001962 -P 0.00798 14.63516 5.85785 0.004731 0.001925 0.000527 -P 14.63516 0.00798 5.85785 0.001925 0.004731 0.000527 -P 17.54408 5.85007 14.63022 -2.9e-5 0.000549 0.003124 -P 14.63261 5.85308 0.00365 0.002519 0.001781 0.00317 -P 0.01152 11.71278 2.93636 0.002027 -0.002934 -0.000741 -P 5.85007 17.54408 14.63022 0.000549 -2.9e-5 0.003124 -P 5.85308 14.63261 0.00365 0.001781 0.002519 0.00317 -P 11.71278 0.01152 2.93636 -0.002934 0.002027 -0.000741 -P 17.54846 2.92542 11.7036 -0.003105 -0.001119 -0.002689 -P 11.7082 2.92866 0.00365 -0.001781 -0.002519 0.00317 -P 17.54976 5.84849 2.93636 -0.002027 0.002934 -0.000741 -P 2.92542 17.54846 11.7036 -0.001119 -0.003105 -0.002689 -P 17.5533 2.92612 5.85785 -0.004731 -0.001925 0.000527 -P 2.92866 11.7082 0.00365 -0.002519 -0.001781 0.00317 -P 5.84849 17.54976 2.93636 0.002934 -0.002027 -0.000741 -P 2.92612 17.5533 5.85785 -0.001925 -0.004731 0.000527 -P 5.8404 2.90286 17.55805 0.001687 -0.000286 0.001962 -P 2.90286 5.8404 17.55805 -0.000286 0.001687 0.001962 -P -0.0 -0.0 8.76877 0.0 0.0 0.003661 -P -0.0 8.78064 0.00902 0.0 0.0 -0.000131 -P 8.78064 -0.0 0.00902 0.0 0.0 -0.000131 -P -0.0 -0.0 14.6334 0.0 0.0 0.001068 -P 0.00683 14.63628 0.00155 -0.000172 -9.6e-5 0.001891 -P 14.63628 0.00683 0.00155 -9.6e-5 -0.000172 0.001891 -P -0.0 -0.0 2.92908 0.0 0.0 0.002025 -P 17.55444 2.925 0.00155 0.000172 9.6e-5 0.001891 -P 2.925 17.55444 0.00155 9.6e-5 0.000172 0.001891 diff --git a/examples/PACKAGES/pod/InP/XYZ/aP.xyz b/examples/PACKAGES/pod/InP/XYZ/aP.xyz deleted file mode 100644 index 27feb43ce0..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aP.xyz +++ /dev/null @@ -1,4578 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37160458 stress="-10.83907 -0.56188 -0.56188 -0.56188 -10.83907 -0.56188 -0.56188 -0.56188 -10.83907" pbc="T T T" -In 11.58307 11.58307 8.78506 -0.008311 -0.008311 0.025254 -In 11.58307 8.78506 11.58307 -0.008311 0.025254 -0.008311 -In 8.78506 11.58307 11.58307 0.025254 -0.008311 -0.008311 -In 11.74551 8.81161 5.86818 0.003583 0.003899 -0.011034 -In 11.74551 5.86818 8.81161 0.003583 -0.011034 0.003899 -In 8.81161 11.74551 5.86818 0.003899 0.003583 -0.011034 -In 8.81161 5.86818 11.74551 0.003899 -0.011034 0.003583 -In 5.86818 11.74551 8.81161 -0.011034 0.003583 0.003899 -In 5.86818 8.81161 11.74551 -0.011034 0.003899 0.003583 -In 8.81031 5.90119 5.90119 0.002716 -0.000331 -0.000331 -In 5.90119 8.81031 5.90119 -0.000331 0.002716 -0.000331 -In 5.90119 5.90119 8.81031 -0.000331 -0.000331 0.002716 -In 14.64297 8.78041 8.78041 9.0e-5 0.0011 0.0011 -In 8.78041 14.64297 8.78041 0.0011 9.0e-5 0.0011 -In 8.78041 8.78041 14.64297 0.0011 0.0011 9.0e-5 -In 8.78836 8.78836 2.93736 0.000469 0.000469 -0.005688 -In 8.78836 2.93736 8.78836 0.000469 -0.005688 0.000469 -In 2.93736 8.78836 8.78836 -0.005688 0.000469 0.000469 -In 14.60262 11.69631 11.69631 -0.00125 0.001409 0.001409 -In 11.69631 14.60262 11.69631 0.001409 -0.00125 0.001409 -In 11.69631 11.69631 14.60262 0.001409 0.001409 -0.00125 -In 14.64337 11.72133 5.85551 0.002142 -0.002426 -0.004977 -In 11.72133 14.64337 5.85551 -0.002426 0.002142 -0.004977 -In 14.64337 5.85551 11.72133 0.002142 -0.004977 -0.002426 -In 11.72133 5.85551 14.64337 -0.002426 -0.004977 0.002142 -In 5.85551 14.64337 11.72133 -0.004977 0.002142 -0.002426 -In 5.85551 11.72133 14.64337 -0.004977 -0.002426 0.002142 -In 14.6356 5.85588 5.85588 0.003436 -0.001918 -0.001918 -In 11.70958 11.70958 2.93118 0.00165 0.00165 -0.001858 -In 11.70958 2.93118 11.70958 0.00165 -0.001858 0.00165 -In 5.85588 14.6356 5.85588 -0.001918 0.003436 -0.001918 -In 5.85588 5.85588 14.6356 -0.001918 -0.001918 0.003436 -In 2.93118 11.70958 11.70958 -0.001858 0.00165 0.00165 -In 11.70735 5.8526 2.92582 -0.000393 -0.00284 -0.00211 -In 11.70735 2.92582 5.8526 -0.000393 -0.00211 -0.00284 -In 5.8526 11.70735 2.92582 -0.00284 -0.000393 -0.00211 -In 2.92582 11.70735 5.8526 -0.00211 -0.000393 -0.00284 -In 5.8526 2.92582 11.70735 -0.00284 -0.00211 -0.000393 -In 2.92582 5.8526 11.70735 -0.00211 -0.00284 -0.000393 -In 5.8707 5.8707 2.94983 -0.001169 -0.001169 -0.004844 -In 5.8707 2.94983 5.8707 -0.001169 -0.004844 -0.001169 -In 2.94983 5.8707 5.8707 -0.004844 -0.001169 -0.001169 -In 14.59144 14.59144 8.78428 -0.001404 -0.001404 0.010422 -In 14.59144 8.78428 14.59144 -0.001404 0.010422 -0.001404 -In 8.78428 14.59144 14.59144 0.010422 -0.001404 -0.001404 -In 14.6345 8.78236 2.92922 0.001685 0.002784 0.001956 -In 14.6345 2.92922 8.78236 0.001685 0.001956 0.002784 -In 8.78236 14.6345 2.92922 0.002784 0.001685 0.001956 -In 8.78236 2.92922 14.6345 0.002784 0.001956 0.001685 -In 2.92922 14.6345 8.78236 0.001956 0.001685 0.002784 -In 2.92922 8.78236 14.6345 0.001956 0.002784 0.001685 -In 8.78631 2.93837 2.93837 0.006191 -0.001023 -0.001023 -In 2.93837 8.78631 2.93837 -0.001023 0.006191 -0.001023 -In 2.93837 2.93837 8.78631 -0.001023 -0.001023 0.006191 -In 0.00237 11.70757 8.78464 0.00017 -0.000412 -0.000353 -In 0.00237 8.78464 11.70757 0.00017 -0.000353 -0.000412 -In 11.70757 0.00237 8.78464 -0.000412 0.00017 -0.000353 -In 8.78464 0.00237 11.70757 -0.000353 0.00017 -0.000412 -In 11.70757 8.78464 0.00237 -0.000412 -0.000353 0.00017 -In 8.78464 11.70757 0.00237 -0.000353 -0.000412 0.00017 -In 0.00443 8.78337 5.85687 0.00025 0.003417 4.8e-5 -In 0.00443 5.85687 8.78337 0.00025 4.8e-5 0.003417 -In 8.78337 0.00443 5.85687 0.003417 0.00025 4.8e-5 -In 5.85687 0.00443 8.78337 4.8e-5 0.00025 0.003417 -In 8.78337 5.85687 0.00443 0.003417 4.8e-5 0.00025 -In 5.85687 8.78337 0.00443 4.8e-5 0.003417 0.00025 -In 14.62969 14.62969 14.62969 -0.000198 -0.000198 -0.000198 -In 14.63554 14.63554 2.92114 0.003647 0.003647 -0.000899 -In 14.63554 2.92114 14.63554 0.003647 -0.000899 0.003647 -In 2.92114 14.63554 14.63554 -0.000899 0.003647 0.003647 -In 14.63709 2.92794 2.92794 -0.00026 0.001317 0.001317 -In 2.92794 14.63709 2.92794 0.001317 -0.00026 0.001317 -In 2.92794 2.92794 14.63709 0.001317 0.001317 -0.00026 -In 2.93648 2.93648 2.93648 -0.000522 -0.000522 -0.000522 -In 17.55011 14.6277 11.70567 -0.00033 0.001225 0.001582 -In 17.55011 11.70567 14.6277 -0.00033 0.001582 0.001225 -In 14.6277 17.55011 11.70567 0.001225 -0.00033 0.001582 -In 14.6277 11.70567 17.55011 0.001225 0.001582 -0.00033 -In 11.70567 17.55011 14.6277 0.001582 -0.00033 0.001225 -In 11.70567 14.6277 17.55011 0.001582 0.001225 -0.00033 -In 0.00317 14.64172 5.85711 0.000879 -0.001853 -0.004325 -In 14.64172 0.00317 5.85711 -0.001853 0.000879 -0.004325 -In 0.00317 5.85711 14.64172 0.000879 -0.004325 -0.001853 -In 14.64172 5.85711 0.00317 -0.001853 -0.004325 0.000879 -In 17.55982 11.70757 2.92439 0.001243 0.000842 -0.000602 -In 5.85711 0.00317 14.64172 -0.004325 0.000879 -0.001853 -In 5.85711 14.64172 0.00317 -0.004325 -0.001853 0.000879 -In 11.70757 17.55982 2.92439 0.000842 0.001243 -0.000602 -In 17.55982 2.92439 11.70757 0.001243 -0.000602 0.000842 -In 11.70757 2.92439 17.55982 0.000842 -0.000602 0.001243 -In 0.01024 5.85829 2.93478 -0.002668 0.000965 0.001228 -In 2.92439 17.55982 11.70757 -0.000602 0.001243 0.000842 -In 0.01024 2.93478 5.85829 -0.002668 0.001228 0.000965 -In 2.92439 11.70757 17.55982 -0.000602 0.000842 0.001243 -In 5.85829 0.01024 2.93478 0.000965 -0.002668 0.001228 -In 2.93478 0.01024 5.85829 0.001228 -0.002668 0.000965 -In 5.85829 2.93478 0.01024 0.000965 0.001228 -0.002668 -In 2.93478 5.85829 0.01024 0.001228 0.000965 -0.002668 -In 17.55049 17.55049 8.78523 0.001557 0.001557 0.00768 -In 17.55049 8.78523 17.55049 0.001557 0.00768 0.001557 -In 8.78523 17.55049 17.55049 0.00768 0.001557 0.001557 -In 17.56005 17.56005 14.63463 0.001121 0.001121 0.001654 -In 17.56005 14.63463 17.56005 0.001121 0.001654 0.001121 -In 14.63463 17.56005 17.56005 0.001654 0.001121 0.001121 -In 0.00387 0.00387 2.92866 0.001166 0.001166 0.000476 -In 0.00387 2.92866 0.00387 0.001166 0.000476 0.001166 -In 2.92866 0.00387 0.00387 0.000476 0.001166 0.001166 -P 8.36413 8.36413 8.36413 0.028516 0.028516 0.028516 -P 9.94735 9.94735 9.94735 0.04085 0.04085 0.04085 -P 10.25963 7.39997 7.39997 -0.095117 0.003377 0.003377 -P 7.39997 10.25963 7.39997 0.003377 -0.095117 0.003377 -P 7.39997 7.39997 10.25963 0.003377 0.003377 -0.095117 -P 13.19028 10.26399 7.32967 0.002637 -0.005437 0.000277 -P 13.19028 7.32967 10.26399 0.002637 0.000277 -0.005437 -P 10.26399 13.19028 7.32967 -0.005437 0.002637 0.000277 -P 10.26399 7.32967 13.19028 -0.005437 0.000277 0.002637 -P 7.32967 13.19028 10.26399 0.000277 0.002637 -0.005437 -P 7.32967 10.26399 13.19028 0.000277 -0.005437 0.002637 -P 10.25097 10.25097 4.40496 0.000467 0.000467 0.000266 -P 10.25097 4.40496 10.25097 0.000467 0.000266 0.000467 -P 4.40496 10.25097 10.25097 0.000266 0.000467 0.000467 -P 7.33602 7.33602 4.41856 0.000473 0.000473 0.003957 -P 7.33602 4.41856 7.33602 0.000473 0.003957 0.000473 -P 4.41856 7.33602 7.33602 0.003957 0.000473 0.000473 -P 13.09685 13.09685 10.21477 0.00155 0.00155 -0.013805 -P 13.09685 10.21477 13.09685 0.00155 -0.013805 0.00155 -P 10.21477 13.09685 13.09685 -0.013805 0.00155 0.00155 -P 13.16654 7.31561 4.39303 -0.003595 0.00367 0.010568 -P 13.16654 4.39303 7.31561 -0.003595 0.010568 0.00367 -P 7.31561 13.16654 4.39303 0.00367 -0.003595 0.010568 -P 4.39303 13.16654 7.31561 0.010568 -0.003595 0.00367 -P 7.31561 4.39303 13.16654 0.00367 0.010568 -0.003595 -P 4.39303 7.31561 13.16654 0.010568 0.00367 -0.003595 -P 10.24552 4.41107 4.41107 -0.002409 0.001259 0.001259 -P 4.41107 10.24552 4.41107 0.001259 -0.002409 0.001259 -P 4.41107 4.41107 10.24552 0.001259 0.001259 -0.002409 -P 16.09894 10.24693 10.24693 -0.00066 2.6e-5 2.6e-5 -P 10.24693 16.09894 10.24693 2.6e-5 -0.00066 2.6e-5 -P 10.24693 10.24693 16.09894 2.6e-5 2.6e-5 -0.00066 -P 16.10248 7.31673 7.31673 -0.001167 0.000649 0.000649 -P 13.17546 13.17546 4.38957 0.000459 0.000459 0.001418 -P 13.17546 4.38957 13.17546 0.000459 0.001418 0.000459 -P 7.31673 16.10248 7.31673 0.000649 -0.001167 0.000649 -P 7.31673 7.31673 16.10248 0.000649 0.000649 -0.001167 -P 4.38957 13.17546 13.17546 0.001418 0.000459 0.000459 -P 10.24541 7.3223 1.46815 -0.000713 0.002099 0.001337 -P 7.3223 10.24541 1.46815 0.002099 -0.000713 0.001337 -P 10.24541 1.46815 7.3223 -0.000713 0.001337 0.002099 -P 7.3223 1.46815 10.24541 0.002099 0.001337 -0.000713 -P 1.46815 10.24541 7.3223 0.001337 -0.000713 0.002099 -P 1.46815 7.3223 10.24541 0.001337 0.002099 -0.000713 -P 4.40187 4.40187 4.40187 -0.001703 -0.001703 -0.001703 -P 16.10407 13.17611 7.32205 -0.000638 0.000102 0.001125 -P 13.17611 16.10407 7.32205 0.000102 -0.000638 0.001125 -P 16.10407 7.32205 13.17611 -0.000638 0.001125 0.000102 -P 13.17611 7.32205 16.10407 0.000102 0.001125 -0.000638 -P 7.32205 16.10407 13.17611 0.001125 -0.000638 0.000102 -P 7.32205 13.17611 16.10407 0.001125 0.000102 -0.000638 -P 16.09882 10.24544 4.39365 -0.000383 0.000288 0.001278 -P 16.09882 4.39365 10.24544 -0.000383 0.001278 0.000288 -P 10.24544 16.09882 4.39365 0.000288 -0.000383 0.001278 -P 10.24544 4.39365 16.09882 0.000288 0.001278 -0.000383 -P 4.39365 16.09882 10.24544 0.001278 -0.000383 0.000288 -P 4.39365 10.24544 16.09882 0.001278 0.000288 -0.000383 -P 13.17188 10.2466 1.46604 -0.000499 0.000474 0.000873 -P 10.2466 13.17188 1.46604 0.000474 -0.000499 0.000873 -P 13.17188 1.46604 10.2466 -0.000499 0.000873 0.000474 -P 10.2466 1.46604 13.17188 0.000474 0.000873 -0.000499 -P 1.46604 13.17188 10.2466 0.000873 -0.000499 0.000474 -P 1.46604 10.2466 13.17188 0.000873 0.000474 -0.000499 -P 7.32118 4.4007 1.47575 -0.002208 0.001028 -0.000789 -P 7.32118 1.47575 4.4007 -0.002208 -0.000789 0.001028 -P 4.4007 7.32118 1.47575 0.001028 -0.002208 -0.000789 -P 4.4007 1.47575 7.32118 0.001028 -0.000789 -0.002208 -P 1.47575 7.32118 4.4007 -0.000789 -0.002208 0.001028 -P 1.47575 4.4007 7.32118 -0.000789 0.001028 -0.002208 -P 16.079 13.15938 13.15938 -0.002367 -0.006819 -0.006819 -P 13.15938 16.079 13.15938 -0.006819 -0.002367 -0.006819 -P 13.15938 13.15938 16.079 -0.006819 -0.006819 -0.002367 -P 16.10137 4.39269 4.39269 -0.00054 0.001915 0.001915 -P 4.39269 16.10137 4.39269 0.001915 -0.00054 0.001915 -P 4.39269 4.39269 16.10137 0.001915 0.001915 -0.00054 -P 13.17262 4.3905 1.46218 5.6e-5 0.001073 0.001193 -P 13.17262 1.46218 4.3905 5.6e-5 0.001193 0.001073 -P 4.3905 13.17262 1.46218 0.001073 5.6e-5 0.001193 -P 1.46218 13.17262 4.3905 0.001193 5.6e-5 0.001073 -P 4.3905 1.46218 13.17262 0.001073 0.001193 5.6e-5 -P 1.46218 4.3905 13.17262 0.001193 0.001073 5.6e-5 -P 16.07288 16.07288 10.23655 0.000661 0.000661 -0.006976 -P 16.07288 10.23655 16.07288 0.000661 -0.006976 0.000661 -P 10.23655 16.07288 16.07288 -0.006976 0.000661 0.000661 -P 16.104 7.31894 1.46937 -0.002333 0.000685 0.002714 -P 16.104 1.46937 7.31894 -0.002333 0.002714 0.000685 -P 7.31894 16.104 1.46937 0.000685 -0.002333 0.002714 -P 1.46937 16.104 7.31894 0.002714 -0.002333 0.000685 -P 7.31894 1.46937 16.104 0.000685 0.002714 -0.002333 -P 1.46937 7.31894 16.104 0.002714 0.000685 -0.002333 -P 10.24123 1.46354 1.46354 -0.003168 0.00201 0.00201 -P 1.46354 10.24123 1.46354 0.00201 -0.003168 0.00201 -P 1.46354 1.46354 10.24123 0.00201 0.00201 -0.003168 -P 16.09957 16.09957 4.38805 -0.000952 -0.000952 0.002867 -P 16.09957 4.38805 16.09957 -0.000952 0.002867 -0.000952 -P 16.09458 13.16779 1.45645 -0.002391 -0.002922 -2.6e-5 -P 4.38805 16.09957 16.09957 0.002867 -0.000952 -0.000952 -P 13.16779 16.09458 1.45645 -0.002922 -0.002391 -2.6e-5 -P 16.09458 1.45645 13.16779 -0.002391 -2.6e-5 -0.002922 -P 13.16779 1.45645 16.09458 -0.002922 -2.6e-5 -0.002391 -P 1.45645 16.09458 13.16779 -2.6e-5 -0.002391 -0.002922 -P 1.45645 13.16779 16.09458 -2.6e-5 -0.002922 -0.002391 -P 4.39251 1.469 1.469 0.000305 -0.000251 -0.000251 -P 1.469 4.39251 1.469 -0.000251 0.000305 -0.000251 -P 1.469 1.469 4.39251 -0.000251 -0.000251 0.000305 -P 16.09464 16.09464 16.09464 -0.003705 -0.003705 -0.003705 -P 16.09915 1.46347 1.46347 -0.002387 -0.000506 -0.000506 -P 1.46347 16.09915 1.46347 -0.000506 -0.002387 -0.000506 -P 1.46347 1.46347 16.09915 -0.000506 -0.000506 -0.002387 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.3872506 stress="-10.86091 -0.19743 -0.19743 -0.19743 -10.86091 -0.19743 -0.19743 -0.19743 -10.86091" pbc="T T T" -In 11.58967 11.58967 8.79669 0.003427 0.003427 0.060799 -In 11.58967 8.79669 11.58967 0.003427 0.060799 0.003427 -In 8.79669 11.58967 11.58967 0.060799 0.003427 0.003427 -In 11.73397 8.81002 5.87815 0.014427 0.043235 -0.019573 -In 11.73397 5.87815 8.81002 0.014427 -0.019573 0.043235 -In 8.81002 11.73397 5.87815 0.043235 0.014427 -0.019573 -In 8.81002 5.87815 11.73397 0.043235 -0.019573 0.014427 -In 5.87815 11.73397 8.81002 -0.019573 0.014427 0.043235 -In 5.87815 8.81002 11.73397 -0.019573 0.043235 0.014427 -In 8.79213 5.8945 5.8945 0.048059 0.033503 0.033503 -In 5.8945 8.79213 5.8945 0.033503 0.048059 0.033503 -In 5.8945 5.8945 8.79213 0.033503 0.033503 0.048059 -In 14.64324 8.78046 8.78046 -0.017422 0.004376 0.004376 -In 8.78046 14.64324 8.78046 0.004376 -0.017422 0.004376 -In 8.78046 8.78046 14.64324 0.004376 0.004376 -0.017422 -In 8.78741 8.78741 2.9365 0.010631 0.010631 -0.018659 -In 8.78741 2.9365 8.78741 0.010631 -0.018659 0.010631 -In 2.9365 8.78741 8.78741 -0.018659 0.010631 0.010631 -In 14.59632 11.69439 11.69439 0.022151 0.006415 0.006415 -In 11.69439 14.59632 11.69439 0.006415 0.022151 0.006415 -In 11.69439 11.69439 14.59632 0.006415 0.006415 0.022151 -In 14.64217 11.71987 5.85578 -0.007581 -0.010394 0.002371 -In 11.71987 14.64217 5.85578 -0.010394 -0.007581 0.002371 -In 14.64217 5.85578 11.71987 -0.007581 0.002371 -0.010394 -In 11.71987 5.85578 14.64217 -0.010394 0.002371 -0.007581 -In 5.85578 14.64217 11.71987 0.002371 -0.007581 -0.010394 -In 5.85578 11.71987 14.64217 0.002371 -0.010394 -0.007581 -In 14.63814 5.85693 5.85693 0.000148 -0.004279 -0.004279 -In 11.71188 11.71188 2.93009 0.001865 0.001865 -0.001704 -In 11.71188 2.93009 11.71188 0.001865 -0.001704 0.001865 -In 5.85693 14.63814 5.85693 -0.004279 0.000148 -0.004279 -In 5.85693 5.85693 14.63814 -0.004279 -0.004279 0.000148 -In 2.93009 11.71188 11.71188 -0.001704 0.001865 0.001865 -In 11.70778 5.85319 2.92597 -0.003864 -0.010256 -0.003093 -In 11.70778 2.92597 5.85319 -0.003864 -0.003093 -0.010256 -In 5.85319 11.70778 2.92597 -0.010256 -0.003864 -0.003093 -In 2.92597 11.70778 5.85319 -0.003093 -0.003864 -0.010256 -In 5.85319 2.92597 11.70778 -0.010256 -0.003093 -0.003864 -In 2.92597 5.85319 11.70778 -0.003093 -0.010256 -0.003864 -In 5.87059 5.87059 2.94842 -0.022524 -0.022524 -0.029259 -In 5.87059 2.94842 5.87059 -0.022524 -0.029259 -0.022524 -In 2.94842 5.87059 5.87059 -0.029259 -0.022524 -0.022524 -In 14.59212 14.59212 8.78692 0.008285 0.008285 0.0094 -In 14.59212 8.78692 14.59212 0.008285 0.0094 0.008285 -In 8.78692 14.59212 14.59212 0.0094 0.008285 0.008285 -In 14.6329 8.78416 2.93203 -0.000865 0.001911 0.006465 -In 14.6329 2.93203 8.78416 -0.000865 0.006465 0.001911 -In 8.78416 14.6329 2.93203 0.001911 -0.000865 0.006465 -In 8.78416 2.93203 14.6329 0.001911 0.006465 -0.000865 -In 2.93203 14.6329 8.78416 0.006465 -0.000865 0.001911 -In 2.93203 8.78416 14.6329 0.006465 0.001911 -0.000865 -In 8.78564 2.93901 2.93901 0.018859 0.002484 0.002484 -In 2.93901 8.78564 2.93901 0.002484 0.018859 0.002484 -In 2.93901 2.93901 8.78564 0.002484 0.002484 0.018859 -In 0.00167 11.70817 8.7847 -0.001969 -0.000309 0.001086 -In 0.00167 8.7847 11.70817 -0.001969 0.001086 -0.000309 -In 11.70817 0.00167 8.7847 -0.000309 -0.001969 0.001086 -In 8.7847 0.00167 11.70817 0.001086 -0.001969 -0.000309 -In 11.70817 8.7847 0.00167 -0.000309 0.001086 -0.001969 -In 8.7847 11.70817 0.00167 0.001086 -0.000309 -0.001969 -In 0.0051 8.78418 5.8579 0.001203 0.004428 -0.00449 -In 0.0051 5.8579 8.78418 0.001203 -0.00449 0.004428 -In 8.78418 0.0051 5.8579 0.004428 0.001203 -0.00449 -In 5.8579 0.0051 8.78418 -0.00449 0.001203 0.004428 -In 8.78418 5.8579 0.0051 0.004428 -0.00449 0.001203 -In 5.8579 8.78418 0.0051 -0.00449 0.004428 0.001203 -In 14.6262 14.6262 14.6262 0.009239 0.009239 0.009239 -In 14.63706 14.63706 2.92106 0.002275 0.002275 -0.004371 -In 14.63706 2.92106 14.63706 0.002275 -0.004371 0.002275 -In 2.92106 14.63706 14.63706 -0.004371 0.002275 0.002275 -In 14.63751 2.92895 2.92895 -6.8e-5 -0.004068 -0.004068 -In 2.92895 14.63751 2.92895 -0.004068 -6.8e-5 -0.004068 -In 2.92895 2.92895 14.63751 -0.004068 -0.004068 -6.8e-5 -In 2.93561 2.93561 2.93561 0.001408 0.001408 0.001408 -In 17.5484 14.62744 11.70479 0.002563 0.000987 0.01067 -In 17.5484 11.70479 14.62744 0.002563 0.01067 0.000987 -In 14.62744 17.5484 11.70479 0.000987 0.002563 0.01067 -In 14.62744 11.70479 17.5484 0.000987 0.01067 0.002563 -In 11.70479 17.5484 14.62744 0.01067 0.002563 0.000987 -In 11.70479 14.62744 17.5484 0.01067 0.000987 0.002563 -In 0.00314 14.64 5.85733 -0.001048 0.001058 -0.005206 -In 14.64 0.00314 5.85733 0.001058 -0.001048 -0.005206 -In 0.00314 5.85733 14.64 -0.001048 -0.005206 0.001058 -In 14.64 5.85733 0.00314 0.001058 -0.005206 -0.001048 -In 17.56046 11.70818 2.92397 -0.00202 0.002652 -0.002061 -In 5.85733 0.00314 14.64 -0.005206 -0.001048 0.001058 -In 5.85733 14.64 0.00314 -0.005206 0.001058 -0.001048 -In 11.70818 17.56046 2.92397 0.002652 -0.00202 -0.002061 -In 17.56046 2.92397 11.70818 -0.00202 -0.002061 0.002652 -In 11.70818 2.92397 17.56046 0.002652 -0.002061 -0.00202 -In 0.00881 5.85963 2.93462 0.001606 -0.000815 -0.000453 -In 2.92397 17.56046 11.70818 -0.002061 -0.00202 0.002652 -In 0.00881 2.93462 5.85963 0.001606 -0.000453 -0.000815 -In 2.92397 11.70818 17.56046 -0.002061 0.002652 -0.00202 -In 5.85963 0.00881 2.93462 -0.000815 0.001606 -0.000453 -In 2.93462 0.00881 5.85963 -0.000453 0.001606 -0.000815 -In 5.85963 2.93462 0.00881 -0.000815 -0.000453 0.001606 -In 2.93462 5.85963 0.00881 -0.000453 -0.000815 0.001606 -In 17.55224 17.55224 8.7863 -0.000133 -0.000133 0.011233 -In 17.55224 8.7863 17.55224 -0.000133 0.011233 -0.000133 -In 8.7863 17.55224 17.55224 0.011233 -0.000133 -0.000133 -In 17.55947 17.55947 14.634 0.000217 0.000217 0.008051 -In 17.55947 14.634 17.55947 0.000217 0.008051 0.000217 -In 14.634 17.55947 17.55947 0.008051 0.000217 0.000217 -In 0.00418 0.00418 2.92907 0.002486 0.002486 -0.003331 -In 0.00418 2.92907 0.00418 0.002486 -0.003331 0.002486 -In 2.92907 0.00418 0.00418 -0.003331 0.002486 0.002486 -P 8.34719 8.34719 8.34719 -0.255047 -0.255047 -0.255047 -P 9.98456 9.98456 9.98456 0.038153 0.038153 0.038153 -P 10.21084 7.41536 7.41536 -0.033018 -0.04862 -0.04862 -P 7.41536 10.21084 7.41536 -0.04862 -0.033018 -0.04862 -P 7.41536 7.41536 10.21084 -0.04862 -0.04862 -0.033018 -P 13.18562 10.26442 7.33246 0.018599 -0.002853 -0.011204 -P 13.18562 7.33246 10.26442 0.018599 -0.011204 -0.002853 -P 10.26442 13.18562 7.33246 -0.002853 0.018599 -0.011204 -P 10.26442 7.33246 13.18562 -0.002853 -0.011204 0.018599 -P 7.33246 13.18562 10.26442 -0.011204 0.018599 -0.002853 -P 7.33246 10.26442 13.18562 -0.011204 -0.002853 0.018599 -P 10.25119 10.25119 4.40059 -0.008139 -0.008139 0.034078 -P 10.25119 4.40059 10.25119 -0.008139 0.034078 -0.008139 -P 4.40059 10.25119 10.25119 0.034078 -0.008139 -0.008139 -P 7.33397 7.33397 4.41283 0.000592 0.000592 -0.016757 -P 7.33397 4.41283 7.33397 0.000592 -0.016757 0.000592 -P 4.41283 7.33397 7.33397 -0.016757 0.000592 0.000592 -P 13.1003 13.1003 10.21202 0.043912 0.043912 0.001053 -P 13.1003 10.21202 13.1003 0.043912 0.001053 0.043912 -P 10.21202 13.1003 13.1003 0.001053 0.043912 0.043912 -P 13.16282 7.31422 4.39831 -0.028751 0.025429 0.039997 -P 13.16282 4.39831 7.31422 -0.028751 0.039997 0.025429 -P 7.31422 13.16282 4.39831 0.025429 -0.028751 0.039997 -P 4.39831 13.16282 7.31422 0.039997 -0.028751 0.025429 -P 7.31422 4.39831 13.16282 0.025429 0.039997 -0.028751 -P 4.39831 7.31422 13.16282 0.039997 0.025429 -0.028751 -P 10.24665 4.41268 4.41268 -0.013374 -0.003104 -0.003104 -P 4.41268 10.24665 4.41268 -0.003104 -0.013374 -0.003104 -P 4.41268 4.41268 10.24665 -0.003104 -0.003104 -0.013374 -P 16.09876 10.24749 10.24749 -0.002564 -0.003593 -0.003593 -P 10.24749 16.09876 10.24749 -0.003593 -0.002564 -0.003593 -P 10.24749 10.24749 16.09876 -0.003593 -0.003593 -0.002564 -P 16.10396 7.31731 7.31731 -0.002547 0.002634 0.002634 -P 13.17685 13.17685 4.38892 -0.002147 -0.002147 0.008109 -P 13.17685 4.38892 13.17685 -0.002147 0.008109 -0.002147 -P 7.31731 16.10396 7.31731 0.002634 -0.002547 0.002634 -P 7.31731 7.31731 16.10396 0.002634 0.002634 -0.002547 -P 4.38892 13.17685 13.17685 0.008109 -0.002147 -0.002147 -P 10.24642 7.32258 1.46868 -0.002911 0.003915 -0.001119 -P 7.32258 10.24642 1.46868 0.003915 -0.002911 -0.001119 -P 10.24642 1.46868 7.32258 -0.002911 -0.001119 0.003915 -P 7.32258 1.46868 10.24642 0.003915 -0.001119 -0.002911 -P 1.46868 10.24642 7.32258 -0.001119 -0.002911 0.003915 -P 1.46868 7.32258 10.24642 -0.001119 0.003915 -0.002911 -P 4.4013 4.4013 4.4013 0.00308 0.00308 0.00308 -P 16.10277 13.17647 7.32247 0.000658 -0.005868 -0.002073 -P 13.17647 16.10277 7.32247 -0.005868 0.000658 -0.002073 -P 16.10277 7.32247 13.17647 0.000658 -0.002073 -0.005868 -P 13.17647 7.32247 16.10277 -0.005868 -0.002073 0.000658 -P 7.32247 16.10277 13.17647 -0.002073 0.000658 -0.005868 -P 7.32247 13.17647 16.10277 -0.002073 -0.005868 0.000658 -P 16.10081 10.24598 4.39362 -0.011592 0.000469 0.009023 -P 16.10081 4.39362 10.24598 -0.011592 0.009023 0.000469 -P 10.24598 16.10081 4.39362 0.000469 -0.011592 0.009023 -P 10.24598 4.39362 16.10081 0.000469 0.009023 -0.011592 -P 4.39362 16.10081 10.24598 0.009023 -0.011592 0.000469 -P 4.39362 10.24598 16.10081 0.009023 0.000469 -0.011592 -P 13.17228 10.24657 1.46615 -0.0037 -0.00156 0.000278 -P 10.24657 13.17228 1.46615 -0.00156 -0.0037 0.000278 -P 13.17228 1.46615 10.24657 -0.0037 0.000278 -0.00156 -P 10.24657 1.46615 13.17228 -0.00156 0.000278 -0.0037 -P 1.46615 13.17228 10.24657 0.000278 -0.0037 -0.00156 -P 1.46615 10.24657 13.17228 0.000278 -0.00156 -0.0037 -P 7.32219 4.40035 1.47486 -0.009602 0.004384 0.001745 -P 7.32219 1.47486 4.40035 -0.009602 0.001745 0.004384 -P 4.40035 7.32219 1.47486 0.004384 -0.009602 0.001745 -P 4.40035 1.47486 7.32219 0.004384 0.001745 -0.009602 -P 1.47486 7.32219 4.40035 0.001745 -0.009602 0.004384 -P 1.47486 4.40035 7.32219 0.001745 0.004384 -0.009602 -P 16.07732 13.15667 13.15667 6.7e-5 -0.005468 -0.005468 -P 13.15667 16.07732 13.15667 -0.005468 6.7e-5 -0.005468 -P 13.15667 13.15667 16.07732 -0.005468 -0.005468 6.7e-5 -P 16.10125 4.39305 4.39305 0.004228 0.004044 0.004044 -P 4.39305 16.10125 4.39305 0.004044 0.004228 0.004044 -P 4.39305 4.39305 16.10125 0.004044 0.004044 0.004228 -P 13.17225 4.38992 1.46346 0.003892 0.009618 -0.003412 -P 13.17225 1.46346 4.38992 0.003892 -0.003412 0.009618 -P 4.38992 13.17225 1.46346 0.009618 0.003892 -0.003412 -P 1.46346 13.17225 4.38992 -0.003412 0.003892 0.009618 -P 4.38992 1.46346 13.17225 0.009618 -0.003412 0.003892 -P 1.46346 4.38992 13.17225 -0.003412 0.009618 0.003892 -P 16.0744 16.0744 10.23577 0.006443 0.006443 -0.011092 -P 16.0744 10.23577 16.0744 0.006443 -0.011092 0.006443 -P 10.23577 16.0744 16.0744 -0.011092 0.006443 0.006443 -P 16.10203 7.31998 1.46986 -0.005988 -0.000556 0.008093 -P 16.10203 1.46986 7.31998 -0.005988 0.008093 -0.000556 -P 7.31998 16.10203 1.46986 -0.000556 -0.005988 0.008093 -P 1.46986 16.10203 7.31998 0.008093 -0.005988 -0.000556 -P 7.31998 1.46986 16.10203 -0.000556 0.008093 -0.005988 -P 1.46986 7.31998 16.10203 0.008093 -0.000556 -0.005988 -P 10.24242 1.46528 1.46528 -0.014164 -0.000305 -0.000305 -P 1.46528 10.24242 1.46528 -0.000305 -0.014164 -0.000305 -P 1.46528 1.46528 10.24242 -0.000305 -0.000305 -0.014164 -P 16.10054 16.10054 4.38899 -0.003568 -0.003568 0.00493 -P 16.10054 4.38899 16.10054 -0.003568 0.00493 -0.003568 -P 16.09439 13.16721 1.45611 -0.005351 -0.001248 0.00017 -P 4.38899 16.10054 16.10054 0.00493 -0.003568 -0.003568 -P 13.16721 16.09439 1.45611 -0.001248 -0.005351 0.00017 -P 16.09439 1.45611 13.16721 -0.005351 0.00017 -0.001248 -P 13.16721 1.45611 16.09439 -0.001248 0.00017 -0.005351 -P 1.45611 16.09439 13.16721 0.00017 -0.005351 -0.001248 -P 1.45611 13.16721 16.09439 0.00017 -0.001248 -0.005351 -P 4.3942 1.46892 1.46892 -0.003021 0.000544 0.000544 -P 1.46892 4.3942 1.46892 0.000544 -0.003021 0.000544 -P 1.46892 1.46892 4.3942 0.000544 0.000544 -0.003021 -P 16.0927 16.0927 16.0927 -0.003499 -0.003499 -0.003499 -P 16.09849 1.46398 1.46398 0.00144 -0.004626 -0.004626 -P 1.46398 16.09849 1.46398 -0.004626 0.00144 -0.004626 -P 1.46398 1.46398 16.09849 -0.004626 -0.004626 0.00144 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37266169 stress="-10.83057 -0.53585 -0.53585 -0.53585 -10.83057 -0.53585 -0.53585 -0.53585 -10.83057" pbc="T T T" -In 11.58267 11.58267 8.78628 7.7e-5 7.7e-5 0.013618 -In 11.58267 8.78628 11.58267 7.7e-5 0.013618 7.7e-5 -In 8.78628 11.58267 11.58267 0.013618 7.7e-5 7.7e-5 -In 11.74568 8.81179 5.86764 -0.005204 -0.000311 0.001916 -In 11.74568 5.86764 8.81179 -0.005204 0.001916 -0.000311 -In 8.81179 11.74568 5.86764 -0.000311 -0.005204 0.001916 -In 8.81179 5.86764 11.74568 -0.000311 0.001916 -0.005204 -In 5.86764 11.74568 8.81179 0.001916 -0.005204 -0.000311 -In 5.86764 8.81179 11.74568 0.001916 -0.000311 -0.005204 -In 8.81044 5.90117 5.90117 -0.009988 -0.00491 -0.00491 -In 5.90117 8.81044 5.90117 -0.00491 -0.009988 -0.00491 -In 5.90117 5.90117 8.81044 -0.00491 -0.00491 -0.009988 -In 14.64298 8.78046 8.78046 0.00094 0.000145 0.000145 -In 8.78046 14.64298 8.78046 0.000145 0.00094 0.000145 -In 8.78046 8.78046 14.64298 0.000145 0.000145 0.00094 -In 8.78838 8.78838 2.93709 -0.000742 -0.000742 -0.001732 -In 8.78838 2.93709 8.78838 -0.000742 -0.001732 -0.000742 -In 2.93709 8.78838 8.78838 -0.001732 -0.000742 -0.000742 -In 14.60256 11.69638 11.69638 -0.004379 -0.000789 -0.000789 -In 11.69638 14.60256 11.69638 -0.000789 -0.004379 -0.000789 -In 11.69638 11.69638 14.60256 -0.000789 -0.000789 -0.004379 -In 14.64347 11.72121 5.85527 0.000632 -0.001147 -0.001939 -In 11.72121 14.64347 5.85527 -0.001147 0.000632 -0.001939 -In 14.64347 5.85527 11.72121 0.000632 -0.001939 -0.001147 -In 11.72121 5.85527 14.64347 -0.001147 -0.001939 0.000632 -In 5.85527 14.64347 11.72121 -0.001939 0.000632 -0.001147 -In 5.85527 11.72121 14.64347 -0.001939 -0.001147 0.000632 -In 14.63576 5.85579 5.85579 0.002362 0.000185 0.000185 -In 11.70966 11.70966 2.93109 0.001367 0.001367 -0.000744 -In 11.70966 2.93109 11.70966 0.001367 -0.000744 0.001367 -In 5.85579 14.63576 5.85579 0.000185 0.002362 0.000185 -In 5.85579 5.85579 14.63576 0.000185 0.000185 0.002362 -In 2.93109 11.70966 11.70966 -0.000744 0.001367 0.001367 -In 11.70733 5.85246 2.92571 5.2e-5 -0.000223 -0.000234 -In 11.70733 2.92571 5.85246 5.2e-5 -0.000234 -0.000223 -In 5.85246 11.70733 2.92571 -0.000223 5.2e-5 -0.000234 -In 2.92571 11.70733 5.85246 -0.000234 5.2e-5 -0.000223 -In 5.85246 2.92571 11.70733 -0.000223 -0.000234 5.2e-5 -In 2.92571 5.85246 11.70733 -0.000234 -0.000223 5.2e-5 -In 5.87064 5.87064 2.9496 0.000371 0.000371 -0.00124 -In 5.87064 2.9496 5.87064 0.000371 -0.00124 0.000371 -In 2.9496 5.87064 5.87064 -0.00124 0.000371 0.000371 -In 14.59137 14.59137 8.78478 -0.000292 -0.000292 0.004672 -In 14.59137 8.78478 14.59137 -0.000292 0.004672 -0.000292 -In 8.78478 14.59137 14.59137 0.004672 -0.000292 -0.000292 -In 14.63458 8.7825 2.92931 -0.00035 0.001875 0.002175 -In 14.63458 2.92931 8.7825 -0.00035 0.002175 0.001875 -In 8.7825 14.63458 2.92931 0.001875 -0.00035 0.002175 -In 8.7825 2.92931 14.63458 0.001875 0.002175 -0.00035 -In 2.92931 14.63458 8.7825 0.002175 -0.00035 0.001875 -In 2.92931 8.7825 14.63458 0.002175 0.001875 -0.00035 -In 8.78661 2.93832 2.93832 0.001029 -9.0e-6 -9.0e-6 -In 2.93832 8.78661 2.93832 -9.0e-6 0.001029 -9.0e-6 -In 2.93832 2.93832 8.78661 -9.0e-6 -9.0e-6 0.001029 -In 0.00238 11.70755 8.78462 -0.000232 -5.2e-5 -0.000252 -In 0.00238 8.78462 11.70755 -0.000232 -0.000252 -5.2e-5 -In 11.70755 0.00238 8.78462 -5.2e-5 -0.000232 -0.000252 -In 8.78462 0.00238 11.70755 -0.000252 -0.000232 -5.2e-5 -In 11.70755 8.78462 0.00238 -5.2e-5 -0.000252 -0.000232 -In 8.78462 11.70755 0.00238 -0.000252 -5.2e-5 -0.000232 -In 0.00444 8.78353 5.85687 0.000327 0.001329 0.000761 -In 0.00444 5.85687 8.78353 0.000327 0.000761 0.001329 -In 8.78353 0.00444 5.85687 0.001329 0.000327 0.000761 -In 5.85687 0.00444 8.78353 0.000761 0.000327 0.001329 -In 8.78353 5.85687 0.00444 0.001329 0.000761 0.000327 -In 5.85687 8.78353 0.00444 0.000761 0.001329 0.000327 -In 14.62968 14.62968 14.62968 -0.002331 -0.002331 -0.002331 -In 14.63572 14.63572 2.9211 0.001955 0.001955 1.8e-5 -In 14.63572 2.9211 14.63572 0.001955 1.8e-5 0.001955 -In 2.9211 14.63572 14.63572 1.8e-5 0.001955 0.001955 -In 14.63708 2.92801 2.92801 6.5e-5 0.001341 0.001341 -In 2.92801 14.63708 2.92801 0.001341 6.5e-5 0.001341 -In 2.92801 2.92801 14.63708 0.001341 0.001341 6.5e-5 -In 2.93645 2.93645 2.93645 -0.000327 -0.000327 -0.000327 -In 17.55009 14.62776 11.70575 -0.001141 0.00023 -0.000399 -In 17.55009 11.70575 14.62776 -0.001141 -0.000399 0.00023 -In 14.62776 17.55009 11.70575 0.00023 -0.001141 -0.000399 -In 14.62776 11.70575 17.55009 0.00023 -0.000399 -0.001141 -In 11.70575 17.55009 14.62776 -0.000399 -0.001141 0.00023 -In 11.70575 14.62776 17.55009 -0.000399 0.00023 -0.001141 -In 0.00322 14.64163 5.8569 0.00026 -0.001658 -0.001102 -In 14.64163 0.00322 5.8569 -0.001658 0.00026 -0.001102 -In 0.00322 5.8569 14.64163 0.00026 -0.001102 -0.001658 -In 14.64163 5.8569 0.00322 -0.001658 -0.001102 0.00026 -In 17.55988 11.70761 2.92436 0.000749 0.000243 -0.000151 -In 5.8569 0.00322 14.64163 -0.001102 0.00026 -0.001658 -In 5.8569 14.64163 0.00322 -0.001102 -0.001658 0.00026 -In 11.70761 17.55988 2.92436 0.000243 0.000749 -0.000151 -In 17.55988 2.92436 11.70761 0.000749 -0.000151 0.000243 -In 11.70761 2.92436 17.55988 0.000243 -0.000151 0.000749 -In 0.01011 5.85834 2.93484 -0.001648 0.001284 0.000512 -In 2.92436 17.55988 11.70761 -0.000151 0.000749 0.000243 -In 0.01011 2.93484 5.85834 -0.001648 0.000512 0.001284 -In 2.92436 11.70761 17.55988 -0.000151 0.000243 0.000749 -In 5.85834 0.01011 2.93484 0.001284 -0.001648 0.000512 -In 2.93484 0.01011 5.85834 0.000512 -0.001648 0.001284 -In 5.85834 2.93484 0.01011 0.001284 0.000512 -0.001648 -In 2.93484 5.85834 0.01011 0.000512 0.001284 -0.001648 -In 17.55057 17.55057 8.7856 0.001441 0.001441 0.002917 -In 17.55057 8.7856 17.55057 0.001441 0.002917 0.001441 -In 8.7856 17.55057 17.55057 0.002917 0.001441 0.001441 -In 17.5601 17.5601 14.63471 0.000103 0.000103 -0.000139 -In 17.5601 14.63471 17.5601 0.000103 -0.000139 0.000103 -In 14.63471 17.5601 17.5601 -0.000139 0.000103 0.000103 -In 0.00392 0.00392 2.92868 0.00047 0.00047 0.000756 -In 0.00392 2.92868 0.00392 0.00047 0.000756 0.00047 -In 2.92868 0.00392 0.00392 0.000756 0.00047 0.00047 -P 8.3655 8.3655 8.3655 0.006944 0.006944 0.006944 -P 9.94932 9.94932 9.94932 0.032623 0.032623 0.032623 -P 10.25504 7.40013 7.40013 -0.057042 0.010754 0.010754 -P 7.40013 10.25504 7.40013 0.010754 -0.057042 0.010754 -P 7.40013 7.40013 10.25504 0.010754 0.010754 -0.057042 -P 13.19041 10.26373 7.32968 -0.002514 -0.001542 0.002254 -P 13.19041 7.32968 10.26373 -0.002514 0.002254 -0.001542 -P 10.26373 13.19041 7.32968 -0.001542 -0.002514 0.002254 -P 10.26373 7.32968 13.19041 -0.001542 0.002254 -0.002514 -P 7.32968 13.19041 10.26373 0.002254 -0.002514 -0.001542 -P 7.32968 10.26373 13.19041 0.002254 -0.001542 -0.002514 -P 10.25099 10.25099 4.40498 0.000797 0.000797 -0.00365 -P 10.25099 4.40498 10.25099 0.000797 -0.00365 0.000797 -P 4.40498 10.25099 10.25099 -0.00365 0.000797 0.000797 -P 7.33605 7.33605 4.41875 -0.000926 -0.000926 -0.000926 -P 7.33605 4.41875 7.33605 -0.000926 -0.000926 -0.000926 -P 4.41875 7.33605 7.33605 -0.000926 -0.000926 -0.000926 -P 13.09693 13.09693 10.2141 0.001108 0.001108 -0.005904 -P 13.09693 10.2141 13.09693 0.001108 -0.005904 0.001108 -P 10.2141 13.09693 13.09693 -0.005904 0.001108 0.001108 -P 13.16636 7.31579 4.39354 -0.002228 -0.000617 0.004803 -P 13.16636 4.39354 7.31579 -0.002228 0.004803 -0.000617 -P 7.31579 13.16636 4.39354 -0.000617 -0.002228 0.004803 -P 4.39354 13.16636 7.31579 0.004803 -0.002228 -0.000617 -P 7.31579 4.39354 13.16636 -0.000617 0.004803 -0.002228 -P 4.39354 7.31579 13.16636 0.004803 -0.000617 -0.002228 -P 10.2454 4.41113 4.41113 0.000338 0.001346 0.001346 -P 4.41113 10.2454 4.41113 0.001346 0.000338 0.001346 -P 4.41113 4.41113 10.2454 0.001346 0.001346 0.000338 -P 16.09891 10.24693 10.24693 -0.000239 0.000421 0.000421 -P 10.24693 16.09891 10.24693 0.000421 -0.000239 0.000421 -P 10.24693 10.24693 16.09891 0.000421 0.000421 -0.000239 -P 16.10242 7.31676 7.31676 0.00038 0.000513 0.000513 -P 13.17548 13.17548 4.38964 0.001063 0.001063 -0.000116 -P 13.17548 4.38964 13.17548 0.001063 -0.000116 0.001063 -P 7.31676 16.10242 7.31676 0.000513 0.00038 0.000513 -P 7.31676 7.31676 16.10242 0.000513 0.000513 0.00038 -P 4.38964 13.17548 13.17548 -0.000116 0.001063 0.001063 -P 10.24538 7.3224 1.46821 0.000671 0.000752 0.000616 -P 7.3224 10.24538 1.46821 0.000752 0.000671 0.000616 -P 10.24538 1.46821 7.3224 0.000671 0.000616 0.000752 -P 7.3224 1.46821 10.24538 0.000752 0.000616 0.000671 -P 1.46821 10.24538 7.3224 0.000616 0.000671 0.000752 -P 1.46821 7.3224 10.24538 0.000616 0.000752 0.000671 -P 4.40179 4.40179 4.40179 -0.00132 -0.00132 -0.00132 -P 16.10404 13.17611 7.3221 -0.001 0.000516 0.000568 -P 13.17611 16.10404 7.3221 0.000516 -0.001 0.000568 -P 16.10404 7.3221 13.17611 -0.001 0.000568 0.000516 -P 13.17611 7.3221 16.10404 0.000516 0.000568 -0.001 -P 7.3221 16.10404 13.17611 0.000568 -0.001 0.000516 -P 7.3221 13.17611 16.10404 0.000568 0.000516 -0.001 -P 16.0988 10.24545 4.39371 0.001357 0.000571 -9.1e-5 -P 16.0988 4.39371 10.24545 0.001357 -9.1e-5 0.000571 -P 10.24545 16.0988 4.39371 0.000571 0.001357 -9.1e-5 -P 10.24545 4.39371 16.0988 0.000571 -9.1e-5 0.001357 -P 4.39371 16.0988 10.24545 -9.1e-5 0.001357 0.000571 -P 4.39371 10.24545 16.0988 -9.1e-5 0.000571 0.001357 -P 13.17186 10.24663 1.46609 0.000305 0.000248 0.000314 -P 10.24663 13.17186 1.46609 0.000248 0.000305 0.000314 -P 13.17186 1.46609 10.24663 0.000305 0.000314 0.000248 -P 10.24663 1.46609 13.17186 0.000248 0.000314 0.000305 -P 1.46609 13.17186 10.24663 0.000314 0.000305 0.000248 -P 1.46609 10.24663 13.17186 0.000314 0.000248 0.000305 -P 7.32107 4.40075 1.47571 0.000248 -0.000434 -0.000943 -P 7.32107 1.47571 4.40075 0.000248 -0.000943 -0.000434 -P 4.40075 7.32107 1.47571 -0.000434 0.000248 -0.000943 -P 4.40075 1.47571 7.32107 -0.000434 -0.000943 0.000248 -P 1.47571 7.32107 4.40075 -0.000943 0.000248 -0.000434 -P 1.47571 4.40075 7.32107 -0.000943 -0.000434 0.000248 -P 16.07889 13.15906 13.15906 -0.001519 -0.003264 -0.003264 -P 13.15906 16.07889 13.15906 -0.003264 -0.001519 -0.003264 -P 13.15906 13.15906 16.07889 -0.003264 -0.003264 -0.001519 -P 16.10134 4.39278 4.39278 -0.000538 0.000454 0.000454 -P 4.39278 16.10134 4.39278 0.000454 -0.000538 0.000454 -P 4.39278 4.39278 16.10134 0.000454 0.000454 -0.000538 -P 13.17263 4.39055 1.46223 -9.5e-5 -0.000453 0.001105 -P 13.17263 1.46223 4.39055 -9.5e-5 0.001105 -0.000453 -P 4.39055 13.17263 1.46223 -0.000453 -9.5e-5 0.001105 -P 1.46223 13.17263 4.39055 0.001105 -9.5e-5 -0.000453 -P 4.39055 1.46223 13.17263 -0.000453 0.001105 -9.5e-5 -P 1.46223 4.39055 13.17263 0.001105 -0.000453 -9.5e-5 -P 16.07291 16.07291 10.23621 0.000904 0.000904 -0.002186 -P 16.07291 10.23621 16.07291 0.000904 -0.002186 0.000904 -P 10.23621 16.07291 16.07291 -0.002186 0.000904 0.000904 -P 16.10389 7.31897 1.4695 -0.001584 0.000691 0.000861 -P 16.10389 1.4695 7.31897 -0.001584 0.000861 0.000691 -P 7.31897 16.10389 1.4695 0.000691 -0.001584 0.000861 -P 1.4695 16.10389 7.31897 0.000861 -0.001584 0.000691 -P 7.31897 1.4695 16.10389 0.000691 0.000861 -0.001584 -P 1.4695 7.31897 16.10389 0.000861 0.000691 -0.001584 -P 10.24108 1.46364 1.46364 0.000186 0.001499 0.001499 -P 1.46364 10.24108 1.46364 0.001499 0.000186 0.001499 -P 1.46364 1.46364 10.24108 0.001499 0.001499 0.000186 -P 16.09952 16.09952 4.38819 0.000376 0.000376 0.001059 -P 16.09952 4.38819 16.09952 0.000376 0.001059 0.000376 -P 16.09447 13.16765 1.45645 -0.000606 -0.001036 -0.000306 -P 4.38819 16.09952 16.09952 0.001059 0.000376 0.000376 -P 13.16765 16.09447 1.45645 -0.001036 -0.000606 -0.000306 -P 16.09447 1.45645 13.16765 -0.000606 -0.000306 -0.001036 -P 13.16765 1.45645 16.09447 -0.001036 -0.000306 -0.000606 -P 1.45645 16.09447 13.16765 -0.000306 -0.000606 -0.001036 -P 1.45645 13.16765 16.09447 -0.000306 -0.001036 -0.000606 -P 4.39253 1.46899 1.46899 0.000869 -0.000262 -0.000262 -P 1.46899 4.39253 1.46899 -0.000262 0.000869 -0.000262 -P 1.46899 1.46899 4.39253 -0.000262 -0.000262 0.000869 -P 16.09446 16.09446 16.09446 -0.002035 -0.002035 -0.002035 -P 16.09904 1.46344 1.46344 -0.001185 0.000158 0.000158 -P 1.46344 16.09904 1.46344 0.000158 -0.001185 0.000158 -P 1.46344 1.46344 16.09904 0.000158 0.000158 -0.001185 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37260002 stress="-10.82411 -0.50272 -0.50272 -0.50272 -10.82411 -0.50272 -0.50272 -0.50272 -10.82411" pbc="T T T" -In 11.58217 11.58217 8.78779 0.010818 0.010818 -0.001395 -In 11.58217 8.78779 11.58217 0.010818 -0.001395 0.010818 -In 8.78779 11.58217 11.58217 -0.001395 0.010818 0.010818 -In 11.74589 8.81203 5.86698 -0.015988 -0.004983 0.018197 -In 11.74589 5.86698 8.81203 -0.015988 0.018197 -0.004983 -In 8.81203 11.74589 5.86698 -0.004983 -0.015988 0.018197 -In 8.81203 5.86698 11.74589 -0.004983 0.018197 -0.015988 -In 5.86698 11.74589 8.81203 0.018197 -0.015988 -0.004983 -In 5.86698 8.81203 11.74589 0.018197 -0.004983 -0.015988 -In 8.8106 5.90115 5.90115 -0.026313 -0.010488 -0.010488 -In 5.90115 8.8106 5.90115 -0.010488 -0.026313 -0.010488 -In 5.90115 5.90115 8.8106 -0.010488 -0.010488 -0.026313 -In 14.64298 8.78052 8.78052 0.001881 -0.001021 -0.001021 -In 8.78052 14.64298 8.78052 -0.001021 0.001881 -0.001021 -In 8.78052 8.78052 14.64298 -0.001021 -0.001021 0.001881 -In 8.78841 8.78841 2.93675 -0.002303 -0.002303 0.003539 -In 8.78841 2.93675 8.78841 -0.002303 0.003539 -0.002303 -In 2.93675 8.78841 8.78841 0.003539 -0.002303 -0.002303 -In 14.60249 11.69646 11.69646 -0.008502 -0.003633 -0.003633 -In 11.69646 14.60249 11.69646 -0.003633 -0.008502 -0.003633 -In 11.69646 11.69646 14.60249 -0.003633 -0.003633 -0.008502 -In 14.6436 11.72107 5.85497 -0.001365 0.000577 0.002217 -In 11.72107 14.6436 5.85497 0.000577 -0.001365 0.002217 -In 14.6436 5.85497 11.72107 -0.001365 0.002217 0.000577 -In 11.72107 5.85497 14.6436 0.000577 0.002217 -0.001365 -In 5.85497 14.6436 11.72107 0.002217 -0.001365 0.000577 -In 5.85497 11.72107 14.6436 0.002217 0.000577 -0.001365 -In 14.63597 5.85567 5.85567 0.001082 0.00285 0.00285 -In 11.70976 11.70976 2.93098 0.001023 0.001023 0.00062 -In 11.70976 2.93098 11.70976 0.001023 0.00062 0.001023 -In 5.85567 14.63597 5.85567 0.00285 0.001082 0.00285 -In 5.85567 5.85567 14.63597 0.00285 0.00285 0.001082 -In 2.93098 11.70976 11.70976 0.00062 0.001023 0.001023 -In 11.7073 5.85229 2.92559 0.000515 0.003176 0.002194 -In 11.7073 2.92559 5.85229 0.000515 0.002194 0.003176 -In 5.85229 11.7073 2.92559 0.003176 0.000515 0.002194 -In 2.92559 11.7073 5.85229 0.002194 0.000515 0.003176 -In 5.85229 2.92559 11.7073 0.003176 0.002194 0.000515 -In 2.92559 5.85229 11.7073 0.002194 0.003176 0.000515 -In 5.87057 5.87057 2.94931 0.002295 0.002295 0.003435 -In 5.87057 2.94931 5.87057 0.002295 0.003435 0.002295 -In 2.94931 5.87057 5.87057 0.003435 0.002295 0.002295 -In 14.59129 14.59129 8.78541 0.001149 0.001149 -0.002989 -In 14.59129 8.78541 14.59129 0.001149 -0.002989 0.001149 -In 8.78541 14.59129 14.59129 -0.002989 0.001149 0.001149 -In 14.63468 8.78267 2.92943 -0.002911 0.000743 0.00233 -In 14.63468 2.92943 8.78267 -0.002911 0.00233 0.000743 -In 8.78267 14.63468 2.92943 0.000743 -0.002911 0.00233 -In 8.78267 2.92943 14.63468 0.000743 0.00233 -0.002911 -In 2.92943 14.63468 8.78267 0.00233 -0.002911 0.000743 -In 2.92943 8.78267 14.63468 0.00233 0.000743 -0.002911 -In 8.78698 2.93826 2.93826 -0.005742 0.001344 0.001344 -In 2.93826 8.78698 2.93826 0.001344 -0.005742 0.001344 -In 2.93826 2.93826 8.78698 0.001344 0.001344 -0.005742 -In 0.00239 11.70753 8.7846 -0.000738 0.000408 -0.000105 -In 0.00239 8.7846 11.70753 -0.000738 -0.000105 0.000408 -In 11.70753 0.00239 8.7846 0.000408 -0.000738 -0.000105 -In 8.7846 0.00239 11.70753 -0.000105 -0.000738 0.000408 -In 11.70753 8.7846 0.00239 0.000408 -0.000105 -0.000738 -In 8.7846 11.70753 0.00239 -0.000105 0.000408 -0.000738 -In 0.00446 8.78374 5.85688 0.000477 -0.001355 0.001728 -In 0.00446 5.85688 8.78374 0.000477 0.001728 -0.001355 -In 8.78374 0.00446 5.85688 -0.001355 0.000477 0.001728 -In 5.85688 0.00446 8.78374 0.001728 0.000477 -0.001355 -In 8.78374 5.85688 0.00446 -0.001355 0.001728 0.000477 -In 5.85688 8.78374 0.00446 0.001728 -0.001355 0.000477 -In 14.62967 14.62967 14.62967 -0.005033 -0.005033 -0.005033 -In 14.63594 14.63594 2.92105 -0.000343 -0.000343 0.001208 -In 14.63594 2.92105 14.63594 -0.000343 0.001208 -0.000343 -In 2.92105 14.63594 14.63594 0.001208 -0.000343 -0.000343 -In 14.63707 2.92809 2.92809 0.000462 0.001269 0.001269 -In 2.92809 14.63707 2.92809 0.001269 0.000462 0.001269 -In 2.92809 2.92809 14.63707 0.001269 0.001269 0.000462 -In 2.93642 2.93642 2.93642 -0.000156 -0.000156 -0.000156 -In 17.55007 14.62784 11.70584 -0.002212 -0.001091 -0.002967 -In 17.55007 11.70584 14.62784 -0.002212 -0.002967 -0.001091 -In 14.62784 17.55007 11.70584 -0.001091 -0.002212 -0.002967 -In 14.62784 11.70584 17.55007 -0.001091 -0.002967 -0.002212 -In 11.70584 17.55007 14.62784 -0.002967 -0.002212 -0.001091 -In 11.70584 14.62784 17.55007 -0.002967 -0.001091 -0.002212 -In 0.00327 14.64152 5.85664 -0.000543 -0.001372 0.003055 -In 14.64152 0.00327 5.85664 -0.001372 -0.000543 0.003055 -In 0.00327 5.85664 14.64152 -0.000543 0.003055 -0.001372 -In 14.64152 5.85664 0.00327 -0.001372 0.003055 -0.000543 -In 17.55995 11.70766 2.92433 0.000176 -0.000528 0.000418 -In 5.85664 0.00327 14.64152 0.003055 -0.000543 -0.001372 -In 5.85664 14.64152 0.00327 0.003055 -0.001372 -0.000543 -In 11.70766 17.55995 2.92433 -0.000528 0.000176 0.000418 -In 17.55995 2.92433 11.70766 0.000176 0.000418 -0.000528 -In 11.70766 2.92433 17.55995 -0.000528 0.000418 0.000176 -In 0.00995 5.8584 2.93491 -0.000319 0.001665 -0.000389 -In 2.92433 17.55995 11.70766 0.000418 0.000176 -0.000528 -In 0.00995 2.93491 5.8584 -0.000319 -0.000389 0.001665 -In 2.92433 11.70766 17.55995 0.000418 -0.000528 0.000176 -In 5.8584 0.00995 2.93491 0.001665 -0.000319 -0.000389 -In 2.93491 0.00995 5.8584 -0.000389 -0.000319 0.001665 -In 5.8584 2.93491 0.00995 0.001665 -0.000389 -0.000319 -In 2.93491 5.8584 0.00995 -0.000389 0.001665 -0.000319 -In 17.55066 17.55066 8.78606 0.001262 0.001262 -0.003274 -In 17.55066 8.78606 17.55066 0.001262 -0.003274 0.001262 -In 8.78606 17.55066 17.55066 -0.003274 0.001262 0.001262 -In 17.56017 17.56017 14.63481 -0.001234 -0.001234 -0.002491 -In 17.56017 14.63481 17.56017 -0.001234 -0.002491 -0.001234 -In 14.63481 17.56017 17.56017 -0.002491 -0.001234 -0.001234 -In 0.00399 0.00399 2.92871 -0.000474 -0.000474 0.0011 -In 0.00399 2.92871 0.00399 -0.000474 0.0011 -0.000474 -In 2.92871 0.00399 0.00399 0.0011 -0.000474 -0.000474 -P 8.36721 8.36721 8.36721 -0.019643 -0.019643 -0.019643 -P 9.95177 9.95177 9.95177 0.022741 0.022741 0.022741 -P 10.24934 7.40033 7.40033 -0.011541 0.020003 0.020003 -P 7.40033 10.24934 7.40033 0.020003 -0.011541 0.020003 -P 7.40033 7.40033 10.24934 0.020003 0.020003 -0.011541 -P 13.19057 10.26341 7.3297 -0.008812 0.003207 0.004667 -P 13.19057 7.3297 10.26341 -0.008812 0.004667 0.003207 -P 10.26341 13.19057 7.3297 0.003207 -0.008812 0.004667 -P 10.26341 7.3297 13.19057 0.003207 0.004667 -0.008812 -P 7.3297 13.19057 10.26341 0.004667 -0.008812 0.003207 -P 7.3297 10.26341 13.19057 0.004667 0.003207 -0.008812 -P 10.25102 10.25102 4.40499 0.00121 0.00121 -0.008497 -P 10.25102 4.40499 10.25102 0.00121 -0.008497 0.00121 -P 4.40499 10.25102 10.25102 -0.008497 0.00121 0.00121 -P 7.33607 7.33607 4.41898 -0.002605 -0.002605 -0.006931 -P 7.33607 4.41898 7.33607 -0.002605 -0.006931 -0.002605 -P 4.41898 7.33607 7.33607 -0.006931 -0.002605 -0.002605 -P 13.09702 13.09702 10.21327 0.000681 0.000681 0.00377 -P 13.09702 10.21327 13.09702 0.000681 0.00377 0.000681 -P 10.21327 13.09702 13.09702 0.00377 0.000681 0.000681 -P 13.16615 7.31601 4.39417 -0.000616 -0.005934 -0.002193 -P 13.16615 4.39417 7.31601 -0.000616 -0.002193 -0.005934 -P 7.31601 13.16615 4.39417 -0.005934 -0.000616 -0.002193 -P 4.39417 13.16615 7.31601 -0.002193 -0.000616 -0.005934 -P 7.31601 4.39417 13.16615 -0.005934 -0.002193 -0.000616 -P 4.39417 7.31601 13.16615 -0.002193 -0.005934 -0.000616 -P 10.24526 4.41121 4.41121 0.003794 0.001408 0.001408 -P 4.41121 10.24526 4.41121 0.001408 0.003794 0.001408 -P 4.41121 4.41121 10.24526 0.001408 0.001408 0.003794 -P 16.09887 10.24694 10.24694 0.000298 0.000917 0.000917 -P 10.24694 16.09887 10.24694 0.000917 0.000298 0.000917 -P 10.24694 10.24694 16.09887 0.000917 0.000917 0.000298 -P 16.10235 7.3168 7.3168 0.0023 0.000343 0.000343 -P 13.17551 13.17551 4.38972 0.001823 0.001823 -0.002036 -P 13.17551 4.38972 13.17551 0.001823 -0.002036 0.001823 -P 7.3168 16.10235 7.3168 0.000343 0.0023 0.000343 -P 7.3168 7.3168 16.10235 0.000343 0.000343 0.0023 -P 4.38972 13.17551 13.17551 -0.002036 0.001823 0.001823 -P 10.24533 7.32253 1.46829 0.002397 -0.000897 -0.000276 -P 7.32253 10.24533 1.46829 -0.000897 0.002397 -0.000276 -P 10.24533 1.46829 7.32253 0.002397 -0.000276 -0.000897 -P 7.32253 1.46829 10.24533 -0.000897 -0.000276 0.002397 -P 1.46829 10.24533 7.32253 -0.000276 0.002397 -0.000897 -P 1.46829 7.32253 10.24533 -0.000276 -0.000897 0.002397 -P 4.40168 4.40168 4.40168 -0.000865 -0.000865 -0.000865 -P 16.104 13.17612 7.32217 -0.001424 0.001036 -0.000131 -P 13.17612 16.104 7.32217 0.001036 -0.001424 -0.000131 -P 16.104 7.32217 13.17612 -0.001424 -0.000131 0.001036 -P 13.17612 7.32217 16.104 0.001036 -0.000131 -0.001424 -P 7.32217 16.104 13.17612 -0.000131 -0.001424 0.001036 -P 7.32217 13.17612 16.104 -0.000131 0.001036 -0.001424 -P 16.09877 10.24547 4.39379 0.003527 0.00092 -0.001788 -P 16.09877 4.39379 10.24547 0.003527 -0.001788 0.00092 -P 10.24547 16.09877 4.39379 0.00092 0.003527 -0.001788 -P 10.24547 4.39379 16.09877 0.00092 -0.001788 0.003527 -P 4.39379 16.09877 10.24547 -0.001788 0.003527 0.00092 -P 4.39379 10.24547 16.09877 -0.001788 0.00092 0.003527 -P 13.17183 10.24666 1.46614 0.001305 -2.6e-5 -0.000342 -P 10.24666 13.17183 1.46614 -2.6e-5 0.001305 -0.000342 -P 13.17183 1.46614 10.24666 0.001305 -0.000342 -2.6e-5 -P 10.24666 1.46614 13.17183 -2.6e-5 -0.000342 0.001305 -P 1.46614 13.17183 10.24666 -0.000342 0.001305 -2.6e-5 -P 1.46614 10.24666 13.17183 -0.000342 -2.6e-5 0.001305 -P 7.32094 4.40081 1.47566 0.003283 -0.00224 -0.001157 -P 7.32094 1.47566 4.40081 0.003283 -0.001157 -0.00224 -P 4.40081 7.32094 1.47566 -0.00224 0.003283 -0.001157 -P 4.40081 1.47566 7.32094 -0.00224 -0.001157 0.003283 -P 1.47566 7.32094 4.40081 -0.001157 0.003283 -0.00224 -P 1.47566 4.40081 7.32094 -0.001157 -0.00224 0.003283 -P 16.07874 13.15865 13.15865 -0.000449 0.001128 0.001128 -P 13.15865 16.07874 13.15865 0.001128 -0.000449 0.001128 -P 13.15865 13.15865 16.07874 0.001128 0.001128 -0.000449 -P 16.10131 4.39289 4.39289 -0.000563 -0.001348 -0.001348 -P 4.39289 16.10131 4.39289 -0.001348 -0.000563 -0.001348 -P 4.39289 4.39289 16.10131 -0.001348 -0.001348 -0.000563 -P 13.17263 4.39061 1.46231 -0.000271 -0.002346 0.001017 -P 13.17263 1.46231 4.39061 -0.000271 0.001017 -0.002346 -P 4.39061 13.17263 1.46231 -0.002346 -0.000271 0.001017 -P 1.46231 13.17263 4.39061 0.001017 -0.000271 -0.002346 -P 4.39061 1.46231 13.17263 -0.002346 0.001017 -0.000271 -P 1.46231 4.39061 13.17263 0.001017 -0.002346 -0.000271 -P 16.07295 16.07295 10.23579 0.001247 0.001247 0.003726 -P 16.07295 10.23579 16.07295 0.001247 0.003726 0.001247 -P 10.23579 16.07295 16.07295 0.003726 0.001247 0.001247 -P 16.10375 7.31901 1.46966 -0.000689 0.00069 -0.00135 -P 16.10375 1.46966 7.31901 -0.000689 -0.00135 0.00069 -P 7.31901 16.10375 1.46966 0.00069 -0.000689 -0.00135 -P 1.46966 16.10375 7.31901 -0.00135 -0.000689 0.00069 -P 7.31901 1.46966 16.10375 0.00069 -0.00135 -0.000689 -P 1.46966 7.31901 16.10375 -0.00135 0.00069 -0.000689 -P 10.24089 1.46376 1.46376 0.004344 0.000871 0.000871 -P 1.46376 10.24089 1.46376 0.000871 0.004344 0.000871 -P 1.46376 1.46376 10.24089 0.000871 0.000871 0.004344 -P 16.09946 16.09946 4.38836 0.002032 0.002032 -0.001205 -P 16.09946 4.38836 16.09946 0.002032 -0.001205 0.002032 -P 16.09432 13.16747 1.45645 0.001605 0.001296 -0.000647 -P 4.38836 16.09946 16.09946 -0.001205 0.002032 0.002032 -P 13.16747 16.09432 1.45645 0.001296 0.001605 -0.000647 -P 16.09432 1.45645 13.16747 0.001605 -0.000647 0.001296 -P 13.16747 1.45645 16.09432 0.001296 -0.000647 0.001605 -P 1.45645 16.09432 13.16747 -0.000647 0.001605 0.001296 -P 1.45645 13.16747 16.09432 -0.000647 0.001296 0.001605 -P 4.39255 1.46898 1.46898 0.001566 -0.000291 -0.000291 -P 1.46898 4.39255 1.46898 -0.000291 0.001566 -0.000291 -P 1.46898 1.46898 4.39255 -0.000291 -0.000291 0.001566 -P 16.09424 16.09424 16.09424 3.1e-5 3.1e-5 3.1e-5 -P 16.09889 1.46341 1.46341 0.000275 0.000976 0.000976 -P 1.46341 16.09889 1.46341 0.000976 0.000275 0.000976 -P 1.46341 1.46341 16.09889 0.000976 0.000976 0.000275 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37336151 stress="-10.8225 -0.48718 -0.48718 -0.48718 -10.8225 -0.48718 -0.48718 -0.48718 -10.8225" pbc="T T T" -In 11.58264 11.58264 8.78826 0.010693 0.010693 0.003411 -In 11.58264 8.78826 11.58264 0.010693 0.003411 0.010693 -In 8.78826 11.58264 11.58264 0.003411 0.010693 0.010693 -In 11.74501 8.81181 5.86784 -0.012914 -0.002775 0.014051 -In 11.74501 5.86784 8.81181 -0.012914 0.014051 -0.002775 -In 8.81181 11.74501 5.86784 -0.002775 -0.012914 0.014051 -In 8.81181 5.86784 11.74501 -0.002775 0.014051 -0.012914 -In 5.86784 11.74501 8.81181 0.014051 -0.012914 -0.002775 -In 5.86784 8.81181 11.74501 0.014051 -0.002775 -0.012914 -In 8.80908 5.90051 5.90051 -0.01795 -0.005245 -0.005245 -In 5.90051 8.80908 5.90051 -0.005245 -0.01795 -0.005245 -In 5.90051 5.90051 8.80908 -0.005245 -0.005245 -0.01795 -In 14.6431 8.78049 8.78049 -0.000587 -0.000151 -0.000151 -In 8.78049 14.6431 8.78049 -0.000151 -0.000587 -0.000151 -In 8.78049 8.78049 14.6431 -0.000151 -0.000151 -0.000587 -In 8.78828 8.78828 2.93683 -0.000675 -0.000675 0.000412 -In 8.78828 2.93683 8.78828 -0.000675 0.000412 -0.000675 -In 2.93683 8.78828 8.78828 0.000412 -0.000675 -0.000675 -In 14.60195 11.69627 11.69627 -0.00507 -0.00219 -0.00219 -In 11.69627 14.60195 11.69627 -0.00219 -0.00507 -0.00219 -In 11.69627 11.69627 14.60195 -0.00219 -0.00219 -0.00507 -In 14.64357 11.72105 5.85499 -0.002648 -0.001103 0.002546 -In 11.72105 14.64357 5.85499 -0.001103 -0.002648 0.002546 -In 14.64357 5.85499 11.72105 -0.002648 0.002546 -0.001103 -In 11.72105 5.85499 14.64357 -0.001103 0.002546 -0.002648 -In 5.85499 14.64357 11.72105 0.002546 -0.002648 -0.001103 -In 5.85499 11.72105 14.64357 0.002546 -0.001103 -0.002648 -In 14.63611 5.8558 5.8558 0.001355 0.001506 0.001506 -In 11.70986 11.70986 2.93097 0.002145 0.002145 -0.000905 -In 11.70986 2.93097 11.70986 0.002145 -0.000905 0.002145 -In 5.8558 14.63611 5.8558 0.001506 0.001355 0.001506 -In 5.8558 5.8558 14.63611 0.001506 0.001506 0.001355 -In 2.93097 11.70986 11.70986 -0.000905 0.002145 0.002145 -In 11.70733 5.85242 2.92567 0.000717 0.001244 0.000519 -In 11.70733 2.92567 5.85242 0.000717 0.000519 0.001244 -In 5.85242 11.70733 2.92567 0.001244 0.000717 0.000519 -In 2.92567 11.70733 5.85242 0.000519 0.000717 0.001244 -In 5.85242 2.92567 11.70733 0.001244 0.000519 0.000717 -In 2.92567 5.85242 11.70733 0.000519 0.001244 0.000717 -In 5.87069 5.87069 2.94941 -0.000597 -0.000597 -0.000959 -In 5.87069 2.94941 5.87069 -0.000597 -0.000959 -0.000597 -In 2.94941 5.87069 5.87069 -0.000959 -0.000597 -0.000597 -In 14.59133 14.59133 8.78546 0.001458 0.001458 -0.000905 -In 14.59133 8.78546 14.59133 0.001458 -0.000905 0.001458 -In 8.78546 14.59133 14.59133 -0.000905 0.001458 0.001458 -In 14.63454 8.78277 2.92961 -0.002216 0.000714 0.002154 -In 14.63454 2.92961 8.78277 -0.002216 0.002154 0.000714 -In 8.78277 14.63454 2.92961 0.000714 -0.002216 0.002154 -In 8.78277 2.92961 14.63454 0.000714 0.002154 -0.002216 -In 2.92961 14.63454 8.78277 0.002154 -0.002216 0.000714 -In 2.92961 8.78277 14.63454 0.002154 0.000714 -0.002216 -In 8.78677 2.93832 2.93832 -0.002178 0.001029 0.001029 -In 2.93832 8.78677 2.93832 0.001029 -0.002178 0.001029 -In 2.93832 2.93832 8.78677 0.001029 0.001029 -0.002178 -In 0.00235 11.70754 8.78458 -0.000849 0.001016 0.000361 -In 0.00235 8.78458 11.70754 -0.000849 0.000361 0.001016 -In 11.70754 0.00235 8.78458 0.001016 -0.000849 0.000361 -In 8.78458 0.00235 11.70754 0.000361 -0.000849 0.001016 -In 11.70754 8.78458 0.00235 0.001016 0.000361 -0.000849 -In 8.78458 11.70754 0.00235 0.000361 0.001016 -0.000849 -In 0.00449 8.78373 5.85698 0.000663 -0.000195 0.000767 -In 0.00449 5.85698 8.78373 0.000663 0.000767 -0.000195 -In 8.78373 0.00449 5.85698 -0.000195 0.000663 0.000767 -In 5.85698 0.00449 8.78373 0.000767 0.000663 -0.000195 -In 8.78373 5.85698 0.00449 -0.000195 0.000767 0.000663 -In 5.85698 8.78373 0.00449 0.000767 -0.000195 0.000663 -In 14.62937 14.62937 14.62937 -0.002995 -0.002995 -0.002995 -In 14.636 14.636 2.9211 0.000306 0.000306 -0.000159 -In 14.636 2.9211 14.636 0.000306 -0.000159 0.000306 -In 2.9211 14.636 14.636 -0.000159 0.000306 0.000306 -In 14.63709 2.92819 2.92819 0.000595 0.000187 0.000187 -In 2.92819 14.63709 2.92819 0.000187 0.000595 0.000187 -In 2.92819 2.92819 14.63709 0.000187 0.000187 0.000595 -In 2.9364 2.9364 2.9364 -0.001008 -0.001008 -0.001008 -In 17.54993 14.6278 11.7057 -0.001427 -0.000681 -0.00096 -In 17.54993 11.7057 14.6278 -0.001427 -0.00096 -0.000681 -In 14.6278 17.54993 11.7057 -0.000681 -0.001427 -0.00096 -In 14.6278 11.7057 17.54993 -0.000681 -0.00096 -0.001427 -In 11.7057 17.54993 14.6278 -0.00096 -0.001427 -0.000681 -In 11.7057 14.6278 17.54993 -0.00096 -0.000681 -0.001427 -In 0.00325 14.64139 5.85673 -0.00035 -0.00091 0.001622 -In 14.64139 0.00325 5.85673 -0.00091 -0.00035 0.001622 -In 0.00325 5.85673 14.64139 -0.00035 0.001622 -0.00091 -In 14.64139 5.85673 0.00325 -0.00091 0.001622 -0.00035 -In 17.55999 11.70765 2.92434 0.000146 0.000727 -0.000526 -In 5.85673 0.00325 14.64139 0.001622 -0.00035 -0.00091 -In 5.85673 14.64139 0.00325 0.001622 -0.00091 -0.00035 -In 11.70765 17.55999 2.92434 0.000727 0.000146 -0.000526 -In 17.55999 2.92434 11.70765 0.000146 -0.000526 0.000727 -In 11.70765 2.92434 17.55999 0.000727 -0.000526 0.000146 -In 0.00987 5.85852 2.93491 -0.000446 0.000712 -0.000847 -In 2.92434 17.55999 11.70765 -0.000526 0.000146 0.000727 -In 0.00987 2.93491 5.85852 -0.000446 -0.000847 0.000712 -In 2.92434 11.70765 17.55999 -0.000526 0.000727 0.000146 -In 5.85852 0.00987 2.93491 0.000712 -0.000446 -0.000847 -In 2.93491 0.00987 5.85852 -0.000847 -0.000446 0.000712 -In 5.85852 2.93491 0.00987 0.000712 -0.000847 -0.000446 -In 2.93491 5.85852 0.00987 -0.000847 0.000712 -0.000446 -In 17.55077 17.55077 8.78603 0.001204 0.001204 -0.0016 -In 17.55077 8.78603 17.55077 0.001204 -0.0016 0.001204 -In 8.78603 17.55077 17.55077 -0.0016 0.001204 0.001204 -In 17.56012 17.56012 14.6347 -0.001029 -0.001029 -0.000825 -In 17.56012 14.6347 17.56012 -0.001029 -0.000825 -0.001029 -In 14.6347 17.56012 17.56012 -0.000825 -0.001029 -0.001029 -In 0.00399 0.00399 2.92879 3.5e-5 3.5e-5 -0.000169 -In 0.00399 2.92879 0.00399 3.5e-5 -0.000169 3.5e-5 -In 2.92879 0.00399 0.00399 -0.000169 3.5e-5 3.5e-5 -P 8.36666 8.36666 8.36666 -0.036863 -0.036863 -0.036863 -P 9.95403 9.95403 9.95403 0.02233 0.02233 0.02233 -P 10.24656 7.40161 7.40161 -0.01111 0.012938 0.012938 -P 7.40161 10.24656 7.40161 0.012938 -0.01111 0.012938 -P 7.40161 7.40161 10.24656 0.012938 0.012938 -0.01111 -P 13.1901 10.26348 7.32998 -0.004836 0.002607 0.001999 -P 13.1901 7.32998 10.26348 -0.004836 0.001999 0.002607 -P 10.26348 13.1901 7.32998 0.002607 -0.004836 0.001999 -P 10.26348 7.32998 13.1901 0.002607 0.001999 -0.004836 -P 7.32998 13.1901 10.26348 0.001999 -0.004836 0.002607 -P 7.32998 10.26348 13.1901 0.001999 0.002607 -0.004836 -P 10.2511 10.2511 4.40449 -0.000537 -0.000537 -0.003014 -P 10.2511 4.40449 10.2511 -0.000537 -0.003014 -0.000537 -P 4.40449 10.2511 10.2511 -0.003014 -0.000537 -0.000537 -P 7.33593 7.33593 4.41865 -0.002364 -0.002364 -0.008431 -P 7.33593 4.41865 7.33593 -0.002364 -0.008431 -0.002364 -P 4.41865 7.33593 7.33593 -0.008431 -0.002364 -0.002364 -P 13.09709 13.09709 10.2132 0.004199 0.004199 0.002649 -P 13.09709 10.2132 13.09709 0.004199 0.002649 0.004199 -P 10.2132 13.09709 13.09709 0.002649 0.004199 0.004199 -P 13.16603 7.31573 4.39427 -0.003403 -0.001608 0.002799 -P 13.16603 4.39427 7.31573 -0.003403 0.002799 -0.001608 -P 7.31573 13.16603 4.39427 -0.001608 -0.003403 0.002799 -P 4.39427 13.16603 7.31573 0.002799 -0.003403 -0.001608 -P 7.31573 4.39427 13.16603 -0.001608 0.002799 -0.003403 -P 4.39427 7.31573 13.16603 0.002799 -0.001608 -0.003403 -P 10.24543 4.41132 4.41132 0.001517 0.001125 0.001125 -P 4.41132 10.24543 4.41132 0.001125 0.001517 0.001125 -P 4.41132 4.41132 10.24543 0.001125 0.001125 0.001517 -P 16.09887 10.24699 10.24699 -1.4e-5 0.00041 0.00041 -P 10.24699 16.09887 10.24699 0.00041 -1.4e-5 0.00041 -P 10.24699 10.24699 16.09887 0.00041 0.00041 -1.4e-5 -P 16.10247 7.31683 7.31683 0.001987 0.000347 0.000347 -P 13.17563 13.17563 4.38963 0.001042 0.001042 -0.000957 -P 13.17563 4.38963 13.17563 0.001042 -0.000957 0.001042 -P 7.31683 16.10247 7.31683 0.000347 0.001987 0.000347 -P 7.31683 7.31683 16.10247 0.000347 0.000347 0.001987 -P 4.38963 13.17563 13.17563 -0.000957 0.001042 0.001042 -P 10.24546 7.32252 1.4683 0.000873 -0.000463 0.000139 -P 7.32252 10.24546 1.4683 -0.000463 0.000873 0.000139 -P 10.24546 1.4683 7.32252 0.000873 0.000139 -0.000463 -P 7.32252 1.4683 10.24546 -0.000463 0.000139 0.000873 -P 1.4683 10.24546 7.32252 0.000139 0.000873 -0.000463 -P 1.4683 7.32252 10.24546 0.000139 -0.000463 0.000873 -P 4.4016 4.4016 4.4016 0.000602 0.000602 0.000602 -P 16.1039 13.17619 7.32219 -0.000981 -2.8e-5 2.9e-5 -P 13.17619 16.1039 7.32219 -2.8e-5 -0.000981 2.9e-5 -P 16.1039 7.32219 13.17619 -0.000981 2.9e-5 -2.8e-5 -P 13.17619 7.32219 16.1039 -2.8e-5 2.9e-5 -0.000981 -P 7.32219 16.1039 13.17619 2.9e-5 -0.000981 -2.8e-5 -P 7.32219 13.17619 16.1039 2.9e-5 -2.8e-5 -0.000981 -P 16.09898 10.24553 4.39371 0.001702 0.000213 1.9e-5 -P 16.09898 4.39371 10.24553 0.001702 1.9e-5 0.000213 -P 10.24553 16.09898 4.39371 0.000213 0.001702 1.9e-5 -P 10.24553 4.39371 16.09898 0.000213 1.9e-5 0.001702 -P 4.39371 16.09898 10.24553 1.9e-5 0.001702 0.000213 -P 4.39371 10.24553 16.09898 1.9e-5 0.000213 0.001702 -P 13.17189 10.24666 1.46614 0.000305 -0.000347 -0.000227 -P 10.24666 13.17189 1.46614 -0.000347 0.000305 -0.000227 -P 13.17189 1.46614 10.24666 0.000305 -0.000227 -0.000347 -P 10.24666 1.46614 13.17189 -0.000347 -0.000227 0.000305 -P 1.46614 13.17189 10.24666 -0.000227 0.000305 -0.000347 -P 1.46614 10.24666 13.17189 -0.000227 -0.000347 0.000305 -P 7.32109 4.4007 1.47557 0.001404 -9.2e-5 -0.000345 -P 7.32109 1.47557 4.4007 0.001404 -0.000345 -9.2e-5 -P 4.4007 7.32109 1.47557 -9.2e-5 0.001404 -0.000345 -P 4.4007 1.47557 7.32109 -9.2e-5 -0.000345 0.001404 -P 1.47557 7.32109 4.4007 -0.000345 0.001404 -9.2e-5 -P 1.47557 4.4007 7.32109 -0.000345 -9.2e-5 0.001404 -P 16.07866 13.15856 13.15856 -0.000969 -0.000538 -0.000538 -P 13.15856 16.07866 13.15856 -0.000538 -0.000969 -0.000538 -P 13.15856 13.15856 16.07866 -0.000538 -0.000538 -0.000969 -P 16.10127 4.39285 4.39285 0.000444 3.0e-5 3.0e-5 -P 4.39285 16.10127 4.39285 3.0e-5 0.000444 3.0e-5 -P 4.39285 4.39285 16.10127 3.0e-5 3.0e-5 0.000444 -P 13.17261 4.3905 1.46239 -0.000531 -0.000456 0.000806 -P 13.17261 1.46239 4.3905 -0.000531 0.000806 -0.000456 -P 4.3905 13.17261 1.46239 -0.000456 -0.000531 0.000806 -P 1.46239 13.17261 4.3905 0.000806 -0.000531 -0.000456 -P 4.3905 1.46239 13.17261 -0.000456 0.000806 -0.000531 -P 1.46239 4.3905 13.17261 0.000806 -0.000456 -0.000531 -P 16.07304 16.07304 10.23586 0.001404 0.001404 0.001411 -P 16.07304 10.23586 16.07304 0.001404 0.001411 0.001404 -P 10.23586 16.07304 16.07304 0.001411 0.001404 0.001404 -P 16.10366 7.31907 1.46964 -0.001341 0.000892 -0.00027 -P 16.10366 1.46964 7.31907 -0.001341 -0.00027 0.000892 -P 7.31907 16.10366 1.46964 0.000892 -0.001341 -0.00027 -P 1.46964 16.10366 7.31907 -0.00027 -0.001341 0.000892 -P 7.31907 1.46964 16.10366 0.000892 -0.00027 -0.001341 -P 1.46964 7.31907 16.10366 -0.00027 0.000892 -0.001341 -P 10.24108 1.46386 1.46386 0.001793 0.001086 0.001086 -P 1.46386 10.24108 1.46386 0.001086 0.001793 0.001086 -P 1.46386 1.46386 10.24108 0.001086 0.001086 0.001793 -P 16.09957 16.09957 4.38835 0.001164 0.001164 0.000261 -P 16.09957 4.38835 16.09957 0.001164 0.000261 0.001164 -P 16.09437 13.16749 1.45641 0.00043 0.000294 -0.00022 -P 4.38835 16.09957 16.09957 0.000261 0.001164 0.001164 -P 13.16749 16.09437 1.45641 0.000294 0.00043 -0.00022 -P 16.09437 1.45641 13.16749 0.00043 -0.00022 0.000294 -P 13.16749 1.45641 16.09437 0.000294 -0.00022 0.00043 -P 1.45641 16.09437 13.16749 -0.00022 0.00043 0.000294 -P 1.45641 13.16749 16.09437 -0.00022 0.000294 0.00043 -P 4.39265 1.46895 1.46895 0.001738 0.000179 0.000179 -P 1.46895 4.39265 1.46895 0.000179 0.001738 0.000179 -P 1.46895 1.46895 4.39265 0.000179 0.000179 0.001738 -P 16.09416 16.09416 16.09416 -0.000754 -0.000754 -0.000754 -P 16.09886 1.46346 1.46346 0.00033 0.000659 0.000659 -P 1.46346 16.09886 1.46346 0.000659 0.00033 0.000659 -P 1.46346 1.46346 16.09886 0.000659 0.000659 0.00033 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37460123 stress="-10.81959 -0.43922 -0.43922 -0.43922 -10.81959 -0.43922 -0.43922 -0.43922 -10.81959" pbc="T T T" -In 11.58405 11.58405 8.78967 0.010403 0.010403 0.016745 -In 11.58405 8.78967 11.58405 0.010403 0.016745 0.010403 -In 8.78967 11.58405 11.58405 0.016745 0.010403 0.010403 -In 11.74236 8.81117 5.8704 -0.003909 0.004354 0.002171 -In 11.74236 5.8704 8.81117 -0.003909 0.002171 0.004354 -In 8.81117 11.74236 5.8704 0.004354 -0.003909 0.002171 -In 8.81117 5.8704 11.74236 0.004354 0.002171 -0.003909 -In 5.8704 11.74236 8.81117 0.002171 -0.003909 0.004354 -In 5.8704 8.81117 11.74236 0.002171 0.004354 -0.003909 -In 8.8045 5.8986 5.8986 0.00705 0.010223 0.010223 -In 5.8986 8.8045 5.8986 0.010223 0.00705 0.010223 -In 5.8986 5.8986 8.8045 0.010223 0.010223 0.00705 -In 14.64344 8.78038 8.78038 -0.007939 0.002567 0.002567 -In 8.78038 14.64344 8.78038 0.002567 -0.007939 0.002567 -In 8.78038 8.78038 14.64344 0.002567 0.002567 -0.007939 -In 8.78789 8.78789 2.9371 0.004103 0.004103 -0.008523 -In 8.78789 2.9371 8.78789 0.004103 -0.008523 0.004103 -In 2.9371 8.78789 8.78789 -0.008523 0.004103 0.004103 -In 14.60033 11.69571 11.69571 0.005062 0.002089 0.002089 -In 11.69571 14.60033 11.69571 0.002089 0.005062 0.002089 -In 11.69571 11.69571 14.60033 0.002089 0.002089 0.005062 -In 14.64346 11.72099 5.85507 -0.006508 -0.006052 0.003641 -In 11.72099 14.64346 5.85507 -0.006052 -0.006508 0.003641 -In 14.64346 5.85507 11.72099 -0.006508 0.003641 -0.006052 -In 11.72099 5.85507 14.64346 -0.006052 0.003641 -0.006508 -In 5.85507 14.64346 11.72099 0.003641 -0.006508 -0.006052 -In 5.85507 11.72099 14.64346 0.003641 -0.006052 -0.006508 -In 14.63653 5.85619 5.85619 0.002159 -0.002479 -0.002479 -In 11.71015 11.71015 2.93096 0.005447 0.005447 -0.005346 -In 11.71015 2.93096 11.71015 0.005447 -0.005346 0.005447 -In 5.85619 14.63653 5.85619 -0.002479 0.002159 -0.002479 -In 5.85619 5.85619 14.63653 -0.002479 -0.002479 0.002159 -In 2.93096 11.71015 11.71015 -0.005346 0.005447 0.005447 -In 11.70739 5.85281 2.92593 0.001279 -0.004599 -0.004481 -In 11.70739 2.92593 5.85281 0.001279 -0.004481 -0.004599 -In 5.85281 11.70739 2.92593 -0.004599 0.001279 -0.004481 -In 2.92593 11.70739 5.85281 -0.004481 0.001279 -0.004599 -In 5.85281 2.92593 11.70739 -0.004599 -0.004481 0.001279 -In 2.92593 5.85281 11.70739 -0.004481 -0.004599 0.001279 -In 5.87102 5.87102 2.94971 -0.009215 -0.009215 -0.013827 -In 5.87102 2.94971 5.87102 -0.009215 -0.013827 -0.009215 -In 2.94971 5.87102 5.87102 -0.013827 -0.009215 -0.009215 -In 14.59144 14.59144 8.7856 0.002418 0.002418 0.005031 -In 14.59144 8.7856 14.59144 0.002418 0.005031 0.002418 -In 8.7856 14.59144 14.59144 0.005031 0.002418 0.002418 -In 14.63413 8.78309 2.93016 -0.000148 0.000619 0.001483 -In 14.63413 2.93016 8.78309 -0.000148 0.001483 0.000619 -In 8.78309 14.63413 2.93016 0.000619 -0.000148 0.001483 -In 8.78309 2.93016 14.63413 0.000619 0.001483 -0.000148 -In 2.93016 14.63413 8.78309 0.001483 -0.000148 0.000619 -In 2.93016 8.78309 14.63413 0.001483 0.000619 -0.000148 -In 8.78614 2.93849 2.93849 0.008311 0.000122 0.000122 -In 2.93849 8.78614 2.93849 0.000122 0.008311 0.000122 -In 2.93849 2.93849 8.78614 0.000122 0.000122 0.008311 -In 0.00223 11.70759 8.78454 -0.001235 0.002893 0.00187 -In 0.00223 8.78454 11.70759 -0.001235 0.00187 0.002893 -In 11.70759 0.00223 8.78454 0.002893 -0.001235 0.00187 -In 8.78454 0.00223 11.70759 0.00187 -0.001235 0.002893 -In 11.70759 8.78454 0.00223 0.002893 0.00187 -0.001235 -In 8.78454 11.70759 0.00223 0.00187 0.002893 -0.001235 -In 0.00459 8.78371 5.8573 0.00125 0.003167 -0.002155 -In 0.00459 5.8573 8.78371 0.00125 -0.002155 0.003167 -In 8.78371 0.00459 5.8573 0.003167 0.00125 -0.002155 -In 5.8573 0.00459 8.78371 -0.002155 0.00125 0.003167 -In 8.78371 5.8573 0.00459 0.003167 -0.002155 0.00125 -In 5.8573 8.78371 0.00459 -0.002155 0.003167 0.00125 -In 14.62844 14.62844 14.62844 0.003135 0.003135 0.003135 -In 14.63618 14.63618 2.92126 0.002107 0.002107 -0.004234 -In 14.63618 2.92126 14.63618 0.002107 -0.004234 0.002107 -In 2.92126 14.63618 14.63618 -0.004234 0.002107 0.002107 -In 14.63715 2.92851 2.92851 0.001008 -0.003158 -0.003158 -In 2.92851 14.63715 2.92851 -0.003158 0.001008 -0.003158 -In 2.92851 2.92851 14.63715 -0.003158 -0.003158 0.001008 -In 2.93634 2.93634 2.93634 -0.003516 -0.003516 -0.003516 -In 17.54951 14.62768 11.70526 0.000871 0.000549 0.005009 -In 17.54951 11.70526 14.62768 0.000871 0.005009 0.000549 -In 14.62768 17.54951 11.70526 0.000549 0.000871 0.005009 -In 14.62768 11.70526 17.54951 0.000549 0.005009 0.000871 -In 11.70526 17.54951 14.62768 0.005009 0.000871 0.000549 -In 11.70526 14.62768 17.54951 0.005009 0.000549 0.000871 -In 0.00321 14.64102 5.85699 0.000217 0.000537 -0.002598 -In 14.64102 0.00321 5.85699 0.000537 0.000217 -0.002598 -In 0.00321 5.85699 14.64102 0.000217 -0.002598 0.000537 -In 14.64102 5.85699 0.00321 0.000537 -0.002598 0.000217 -In 17.56011 11.70761 2.92437 6.0e-6 0.004437 -0.003309 -In 5.85699 0.00321 14.64102 -0.002598 0.000217 0.000537 -In 5.85699 14.64102 0.00321 -0.002598 0.000537 0.000217 -In 11.70761 17.56011 2.92437 0.004437 6.0e-6 -0.003309 -In 17.56011 2.92437 11.70761 6.0e-6 -0.003309 0.004437 -In 11.70761 2.92437 17.56011 0.004437 -0.003309 6.0e-6 -In 0.00964 5.85888 2.93492 -0.000702 -0.002198 -0.002262 -In 2.92437 17.56011 11.70761 -0.003309 6.0e-6 0.004437 -In 0.00964 2.93492 5.85888 -0.000702 -0.002262 -0.002198 -In 2.92437 11.70761 17.56011 -0.003309 0.004437 6.0e-6 -In 5.85888 0.00964 2.93492 -0.002198 -0.000702 -0.002262 -In 2.93492 0.00964 5.85888 -0.002262 -0.000702 -0.002198 -In 5.85888 2.93492 0.00964 -0.002198 -0.002262 -0.000702 -In 2.93492 5.85888 0.00964 -0.002262 -0.002198 -0.000702 -In 17.5511 17.5511 8.78595 0.00095 0.00095 0.003312 -In 17.5511 8.78595 17.5511 0.00095 0.003312 0.00095 -In 8.78595 17.5511 17.5511 0.003312 0.00095 0.00095 -In 17.55997 17.55997 14.63436 -0.000505 -0.000505 0.004027 -In 17.55997 14.63436 17.55997 -0.000505 0.004027 -0.000505 -In 14.63436 17.55997 17.55997 0.004027 -0.000505 -0.000505 -In 0.00398 0.00398 2.92902 0.001421 0.001421 -0.004021 -In 0.00398 2.92902 0.00398 0.001421 -0.004021 0.001421 -In 2.92902 0.00398 0.00398 -0.004021 0.001421 0.001421 -P 8.36499 8.36499 8.36499 -0.08703 -0.08703 -0.08703 -P 9.96083 9.96083 9.96083 0.021281 0.021281 0.021281 -P 10.2382 7.40545 7.40545 -0.010751 -0.008797 -0.008797 -P 7.40545 10.2382 7.40545 -0.008797 -0.010751 -0.008797 -P 7.40545 7.40545 10.2382 -0.008797 -0.008797 -0.010751 -P 13.18868 10.2637 7.33084 0.007042 0.000878 -0.006 -P 13.18868 7.33084 10.2637 0.007042 -0.006 0.000878 -P 10.2637 13.18868 7.33084 0.000878 0.007042 -0.006 -P 10.2637 7.33084 13.18868 0.000878 -0.006 0.007042 -P 7.33084 13.18868 10.2637 -0.006 0.007042 0.000878 -P 7.33084 10.2637 13.18868 -0.006 0.000878 0.007042 -P 10.25135 10.25135 4.40297 -0.005841 -0.005841 0.013513 -P 10.25135 4.40297 10.25135 -0.005841 0.013513 -0.005841 -P 4.40297 10.25135 10.25135 0.013513 -0.005841 -0.005841 -P 7.33549 7.33549 4.41766 -0.001551 -0.001551 -0.012876 -P 7.33549 4.41766 7.33549 -0.001551 -0.012876 -0.001551 -P 4.41766 7.33549 7.33549 -0.012876 -0.001551 -0.001551 -P 13.09732 13.09732 10.21297 0.014918 0.014918 -0.00068 -P 13.09732 10.21297 13.09732 0.014918 -0.00068 0.014918 -P 10.21297 13.09732 13.09732 -0.00068 0.014918 0.014918 -P 13.16568 7.3149 4.39457 -0.011738 0.011193 0.017776 -P 13.16568 4.39457 7.3149 -0.011738 0.017776 0.011193 -P 7.3149 13.16568 4.39457 0.011193 -0.011738 0.017776 -P 4.39457 13.16568 7.3149 0.017776 -0.011738 0.011193 -P 7.3149 4.39457 13.16568 0.011193 0.017776 -0.011738 -P 4.39457 7.3149 13.16568 0.017776 0.011193 -0.011738 -P 10.24596 4.41166 4.41166 -0.005342 0.000169 0.000169 -P 4.41166 10.24596 4.41166 0.000169 -0.005342 0.000169 -P 4.41166 4.41166 10.24596 0.000169 0.000169 -0.005342 -P 16.09888 10.24716 10.24716 -0.000902 -0.001075 -0.001075 -P 10.24716 16.09888 10.24716 -0.001075 -0.000902 -0.001075 -P 10.24716 10.24716 16.09888 -0.001075 -0.001075 -0.000902 -P 16.10281 7.31694 7.31694 0.001085 0.000368 0.000368 -P 13.17598 13.17598 4.38936 -0.001282 -0.001282 0.002275 -P 13.17598 4.38936 13.17598 -0.001282 0.002275 -0.001282 -P 7.31694 16.10281 7.31694 0.000368 0.001085 0.000368 -P 7.31694 7.31694 16.10281 0.000368 0.000368 0.001085 -P 4.38936 13.17598 13.17598 0.002275 -0.001282 -0.001282 -P 10.24585 7.3225 1.46834 -0.003642 0.000839 0.001389 -P 7.3225 10.24585 1.46834 0.000839 -0.003642 0.001389 -P 10.24585 1.46834 7.3225 -0.003642 0.001389 0.000839 -P 7.3225 1.46834 10.24585 0.000839 0.001389 -0.003642 -P 1.46834 10.24585 7.3225 0.001389 -0.003642 0.000839 -P 1.46834 7.3225 10.24585 0.001389 0.000839 -0.003642 -P 4.40133 4.40133 4.40133 0.00508 0.00508 0.00508 -P 16.1036 13.17638 7.32224 0.000348 -0.003161 0.000484 -P 13.17638 16.1036 7.32224 -0.003161 0.000348 0.000484 -P 16.1036 7.32224 13.17638 0.000348 0.000484 -0.003161 -P 13.17638 7.32224 16.1036 -0.003161 0.000484 0.000348 -P 7.32224 16.1036 13.17638 0.000484 0.000348 -0.003161 -P 7.32224 13.17638 16.1036 0.000484 -0.003161 0.000348 -P 16.09959 10.24572 4.39347 -0.003742 -0.00189 0.005419 -P 16.09959 4.39347 10.24572 -0.003742 0.005419 -0.00189 -P 10.24572 16.09959 4.39347 -0.00189 -0.003742 0.005419 -P 10.24572 4.39347 16.09959 -0.00189 0.005419 -0.003742 -P 4.39347 16.09959 10.24572 0.005419 -0.003742 -0.00189 -P 4.39347 10.24572 16.09959 0.005419 -0.00189 -0.003742 -P 13.1721 10.24669 1.46613 -0.002668 -0.001333 0.000114 -P 10.24669 13.1721 1.46613 -0.001333 -0.002668 0.000114 -P 13.1721 1.46613 10.24669 -0.002668 0.000114 -0.001333 -P 10.24669 1.46613 13.1721 -0.001333 0.000114 -0.002668 -P 1.46613 13.1721 10.24669 0.000114 -0.002668 -0.001333 -P 1.46613 10.24669 13.1721 0.000114 -0.001333 -0.002668 -P 7.32154 4.40036 1.47531 -0.004171 0.006331 0.002113 -P 7.32154 1.47531 4.40036 -0.004171 0.002113 0.006331 -P 4.40036 7.32154 1.47531 0.006331 -0.004171 0.002113 -P 4.40036 1.47531 7.32154 0.006331 0.002113 -0.004171 -P 1.47531 7.32154 4.40036 0.002113 -0.004171 0.006331 -P 1.47531 4.40036 7.32154 0.002113 0.006331 -0.004171 -P 16.07843 13.15832 13.15832 -0.002465 -0.005482 -0.005482 -P 13.15832 16.07843 13.15832 -0.005482 -0.002465 -0.005482 -P 13.15832 13.15832 16.07843 -0.005482 -0.005482 -0.002465 -P 16.10113 4.39274 4.39274 0.003491 0.004132 0.004132 -P 4.39274 16.10113 4.39274 0.004132 0.003491 0.004132 -P 4.39274 4.39274 16.10113 0.004132 0.004132 0.003491 -P 13.17257 4.39014 1.46266 -0.001259 0.005229 0.000142 -P 13.17257 1.46266 4.39014 -0.001259 0.000142 0.005229 -P 4.39014 13.17257 1.46266 0.005229 -0.001259 0.000142 -P 1.46266 13.17257 4.39014 0.000142 -0.001259 0.005229 -P 4.39014 1.46266 13.17257 0.005229 0.000142 -0.001259 -P 1.46266 4.39014 13.17257 0.000142 0.005229 -0.001259 -P 16.07331 16.07331 10.23608 0.001912 0.001912 -0.00553 -P 16.07331 10.23608 16.07331 0.001912 -0.00553 0.001912 -P 10.23608 16.07331 16.07331 -0.00553 0.001912 0.001912 -P 16.10338 7.31924 1.46957 -0.003291 0.001486 0.002908 -P 16.10338 1.46957 7.31924 -0.003291 0.002908 0.001486 -P 7.31924 16.10338 1.46957 0.001486 -0.003291 0.002908 -P 1.46957 16.10338 7.31924 0.002908 -0.003291 0.001486 -P 7.31924 1.46957 16.10338 0.001486 0.002908 -0.003291 -P 1.46957 7.31924 16.10338 0.002908 0.001486 -0.003291 -P 10.24166 1.46415 1.46415 -0.005843 0.001685 0.001685 -P 1.46415 10.24166 1.46415 0.001685 -0.005843 0.001685 -P 1.46415 1.46415 10.24166 0.001685 0.001685 -0.005843 -P 16.09987 16.09987 4.38832 -0.001412 -0.001412 0.004678 -P 16.09987 4.38832 16.09987 -0.001412 0.004678 -0.001412 -P 16.0945 13.16753 1.45629 -0.00307 -0.002667 0.001084 -P 4.38832 16.09987 16.09987 0.004678 -0.001412 -0.001412 -P 13.16753 16.0945 1.45629 -0.002667 -0.00307 0.001084 -P 16.0945 1.45629 13.16753 -0.00307 0.001084 -0.002667 -P 13.16753 1.45629 16.0945 -0.002667 0.001084 -0.00307 -P 1.45629 16.0945 13.16753 0.001084 -0.00307 -0.002667 -P 1.45629 13.16753 16.0945 0.001084 -0.002667 -0.00307 -P 4.39295 1.46888 1.46888 0.00228 0.001608 0.001608 -P 1.46888 4.39295 1.46888 0.001608 0.00228 0.001608 -P 1.46888 1.46888 4.39295 0.001608 0.001608 0.00228 -P 16.09392 16.09392 16.09392 -0.00307 -0.00307 -0.00307 -P 16.09875 1.4636 1.4636 0.000546 -0.000273 -0.000273 -P 1.4636 16.09875 1.4636 -0.000273 0.000546 -0.000273 -P 1.4636 1.4636 16.09875 -0.000273 -0.000273 0.000546 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37465355 stress="-10.81705 -0.42137 -0.42137 -0.42137 -10.81705 -0.42137 -0.42137 -0.42137 -10.81705" pbc="T T T" -In 11.58457 11.58457 8.79019 0.010231 0.010231 0.02175 -In 11.58457 8.79019 11.58457 0.010231 0.02175 0.010231 -In 8.79019 11.58457 11.58457 0.02175 0.010231 0.010231 -In 11.74138 8.81093 5.87134 -0.000923 0.007131 -0.001961 -In 11.74138 5.87134 8.81093 -0.000923 -0.001961 0.007131 -In 8.81093 11.74138 5.87134 0.007131 -0.000923 -0.001961 -In 8.81093 5.87134 11.74138 0.007131 -0.001961 -0.000923 -In 5.87134 11.74138 8.81093 -0.001961 -0.000923 0.007131 -In 5.87134 8.81093 11.74138 -0.001961 0.007131 -0.000923 -In 8.80282 5.89789 5.89789 0.015759 0.015648 0.015648 -In 5.89789 8.80282 5.89789 0.015648 0.015759 0.015648 -In 5.89789 5.89789 8.80282 0.015648 0.015648 0.015759 -In 14.64357 8.78033 8.78033 -0.010657 0.003622 0.003622 -In 8.78033 14.64357 8.78033 0.003622 -0.010657 0.003622 -In 8.78033 8.78033 14.64357 0.003622 0.003622 -0.010657 -In 8.78775 8.78775 2.9372 0.005934 0.005934 -0.011822 -In 8.78775 2.9372 8.78775 0.005934 -0.011822 0.005934 -In 2.9372 8.78775 8.78775 -0.011822 0.005934 0.005934 -In 14.59973 11.6955 11.6955 0.008633 0.003613 0.003613 -In 11.6955 14.59973 11.6955 0.003613 0.008633 0.003613 -In 11.6955 11.6955 14.59973 0.003613 0.003613 0.008633 -In 14.64342 11.72097 5.85509 -0.007948 -0.007868 0.004075 -In 11.72097 14.64342 5.85509 -0.007868 -0.007948 0.004075 -In 14.64342 5.85509 11.72097 -0.007948 0.004075 -0.007868 -In 11.72097 5.85509 14.64342 -0.007868 0.004075 -0.007948 -In 5.85509 14.64342 11.72097 0.004075 -0.007948 -0.007868 -In 5.85509 11.72097 14.64342 0.004075 -0.007868 -0.007948 -In 14.63669 5.85634 5.85634 0.002434 -0.003967 -0.003967 -In 11.71026 11.71026 2.93096 0.00674 0.00674 -0.006968 -In 11.71026 2.93096 11.71026 0.00674 -0.006968 0.00674 -In 5.85634 14.63669 5.85634 -0.003967 0.002434 -0.003967 -In 5.85634 5.85634 14.63669 -0.003967 -0.003967 0.002434 -In 2.93096 11.71026 11.71026 -0.006968 0.00674 0.00674 -In 11.70742 5.85295 2.92603 0.001465 -0.006804 -0.006321 -In 11.70742 2.92603 5.85295 0.001465 -0.006321 -0.006804 -In 5.85295 11.70742 2.92603 -0.006804 0.001465 -0.006321 -In 2.92603 11.70742 5.85295 -0.006321 0.001465 -0.006804 -In 5.85295 2.92603 11.70742 -0.006804 -0.006321 0.001465 -In 2.92603 5.85295 11.70742 -0.006321 -0.006804 0.001465 -In 5.87115 5.87115 2.94982 -0.012379 -0.012379 -0.018545 -In 5.87115 2.94982 5.87115 -0.012379 -0.018545 -0.012379 -In 2.94982 5.87115 5.87115 -0.018545 -0.012379 -0.012379 -In 14.59148 14.59148 8.78566 0.002661 0.002661 0.007135 -In 14.59148 8.78566 14.59148 0.002661 0.007135 0.002661 -In 8.78566 14.59148 14.59148 0.007135 0.002661 0.002661 -In 14.63397 8.78321 2.93036 0.000601 0.000648 0.001266 -In 14.63397 2.93036 8.78321 0.000601 0.001266 0.000648 -In 8.78321 14.63397 2.93036 0.000648 0.000601 0.001266 -In 8.78321 2.93036 14.63397 0.000648 0.001266 0.000601 -In 2.93036 14.63397 8.78321 0.001266 0.000601 0.000648 -In 2.93036 8.78321 14.63397 0.001266 0.000648 0.000601 -In 8.78591 2.93856 2.93856 0.012171 -0.000214 -0.000214 -In 2.93856 8.78591 2.93856 -0.000214 0.012171 -0.000214 -In 2.93856 2.93856 8.78591 -0.000214 -0.000214 0.012171 -In 0.00218 11.70761 8.78453 -0.001457 0.003626 0.002447 -In 0.00218 8.78453 11.70761 -0.001457 0.002447 0.003626 -In 11.70761 0.00218 8.78453 0.003626 -0.001457 0.002447 -In 8.78453 0.00218 11.70761 0.002447 -0.001457 0.003626 -In 11.70761 8.78453 0.00218 0.003626 0.002447 -0.001457 -In 8.78453 11.70761 0.00218 0.002447 0.003626 -0.001457 -In 0.00463 8.7837 5.85741 0.001558 0.004408 -0.003137 -In 0.00463 5.85741 8.7837 0.001558 -0.003137 0.004408 -In 8.7837 0.00463 5.85741 0.004408 0.001558 -0.003137 -In 5.85741 0.00463 8.7837 -0.003137 0.001558 0.004408 -In 8.7837 5.85741 0.00463 0.004408 -0.003137 0.001558 -In 5.85741 8.7837 0.00463 -0.003137 0.004408 0.001558 -In 14.6281 14.6281 14.6281 0.005307 0.005307 0.005307 -In 14.63624 14.63624 2.92132 0.002763 0.002763 -0.005741 -In 14.63624 2.92132 14.63624 0.002763 -0.005741 0.002763 -In 2.92132 14.63624 14.63624 -0.005741 0.002763 0.002763 -In 14.63718 2.92862 2.92862 0.001204 -0.004493 -0.004493 -In 2.92862 14.63718 2.92862 -0.004493 0.001204 -0.004493 -In 2.92862 2.92862 14.63718 -0.004493 -0.004493 0.001204 -In 2.93631 2.93631 2.93631 -0.00439 -0.00439 -0.00439 -In 17.54936 14.62764 11.70511 0.001718 0.001013 0.007244 -In 17.54936 11.70511 14.62764 0.001718 0.007244 0.001013 -In 14.62764 17.54936 11.70511 0.001013 0.001718 0.007244 -In 14.62764 11.70511 17.54936 0.001013 0.007244 0.001718 -In 11.70511 17.54936 14.62764 0.007244 0.001718 0.001013 -In 11.70511 14.62764 17.54936 0.007244 0.001013 0.001718 -In 0.0032 14.64089 5.85709 0.000414 0.00109 -0.004151 -In 14.64089 0.0032 5.85709 0.00109 0.000414 -0.004151 -In 0.0032 5.85709 14.64089 0.000414 -0.004151 0.00109 -In 14.64089 5.85709 0.0032 0.00109 -0.004151 0.000414 -In 17.56015 11.70759 2.92439 -2.5e-5 0.005788 -0.004299 -In 5.85709 0.0032 14.64089 -0.004151 0.000414 0.00109 -In 5.85709 14.64089 0.0032 -0.004151 0.00109 0.000414 -In 11.70759 17.56015 2.92439 0.005788 -2.5e-5 -0.004299 -In 17.56015 2.92439 11.70759 -2.5e-5 -0.004299 0.005788 -In 11.70759 2.92439 17.56015 0.005788 -0.004299 -2.5e-5 -In 0.00955 5.85902 2.93493 -0.00079 -0.003251 -0.00278 -In 2.92439 17.56015 11.70759 -0.004299 -2.5e-5 0.005788 -In 0.00955 2.93493 5.85902 -0.00079 -0.00278 -0.003251 -In 2.92439 11.70759 17.56015 -0.004299 0.005788 -2.5e-5 -In 5.85902 0.00955 2.93493 -0.003251 -0.00079 -0.00278 -In 2.93493 0.00955 5.85902 -0.00278 -0.00079 -0.003251 -In 5.85902 2.93493 0.00955 -0.003251 -0.00278 -0.00079 -In 2.93493 5.85902 0.00955 -0.00278 -0.003251 -0.00079 -In 17.55122 17.55122 8.78591 0.000877 0.000877 0.005175 -In 17.55122 8.78591 17.55122 0.000877 0.005175 0.000877 -In 8.78591 17.55122 17.55122 0.005175 0.000877 0.000877 -In 17.55991 17.55991 14.63423 -0.000318 -0.000318 0.005824 -In 17.55991 14.63423 17.55991 -0.000318 0.005824 -0.000318 -In 14.63423 17.55991 17.55991 0.005824 -0.000318 -0.000318 -In 0.00398 0.00398 2.9291 0.001916 0.001916 -0.005515 -In 0.00398 2.9291 0.00398 0.001916 -0.005515 0.001916 -In 2.9291 0.00398 0.00398 -0.005515 0.001916 0.001916 -P 8.36437 8.36437 8.36437 -0.104559 -0.104559 -0.104559 -P 9.96333 9.96333 9.96333 0.020936 0.020936 0.020936 -P 10.23513 7.40686 7.40686 -0.010906 -0.017057 -0.017057 -P 7.40686 10.23513 7.40686 -0.017057 -0.010906 -0.017057 -P 7.40686 7.40686 10.23513 -0.017057 -0.017057 -0.010906 -P 13.18816 10.26378 7.33116 0.011391 0.000269 -0.008879 -P 13.18816 7.33116 10.26378 0.011391 -0.008879 0.000269 -P 10.26378 13.18816 7.33116 0.000269 0.011391 -0.008879 -P 10.26378 7.33116 13.18816 0.000269 -0.008879 0.011391 -P 7.33116 13.18816 10.26378 -0.008879 0.011391 0.000269 -P 7.33116 10.26378 13.18816 -0.008879 0.000269 0.011391 -P 10.25144 10.25144 4.40241 -0.007805 -0.007805 0.019577 -P 10.25144 4.40241 10.25144 -0.007805 0.019577 -0.007805 -P 4.40241 10.25144 10.25144 0.019577 -0.007805 -0.007805 -P 7.33533 7.33533 4.4173 -0.001249 -0.001249 -0.014478 -P 7.33533 4.4173 7.33533 -0.001249 -0.014478 -0.001249 -P 4.4173 7.33533 7.33533 -0.014478 -0.001249 -0.001249 -P 13.0974 13.0974 10.21288 0.018895 0.018895 -0.001922 -P 13.0974 10.21288 13.0974 0.018895 -0.001922 0.018895 -P 10.21288 13.0974 13.0974 -0.001922 0.018895 0.018895 -P 13.16556 7.3146 4.39468 -0.014792 0.015824 0.023281 -P 13.16556 4.39468 7.3146 -0.014792 0.023281 0.015824 -P 7.3146 13.16556 4.39468 0.015824 -0.014792 0.023281 -P 4.39468 13.16556 7.3146 0.023281 -0.014792 0.015824 -P 7.3146 4.39468 13.16556 0.015824 0.023281 -0.014792 -P 4.39468 7.3146 13.16556 0.023281 0.015824 -0.014792 -P 10.24615 4.41178 4.41178 -0.007875 -0.000202 -0.000202 -P 4.41178 10.24615 4.41178 -0.000202 -0.007875 -0.000202 -P 4.41178 4.41178 10.24615 -0.000202 -0.000202 -0.007875 -P 16.09888 10.24722 10.24722 -0.001226 -0.00159 -0.00159 -P 10.24722 16.09888 10.24722 -0.00159 -0.001226 -0.00159 -P 10.24722 10.24722 16.09888 -0.00159 -0.00159 -0.001226 -P 16.10293 7.31698 7.31698 0.000784 0.000388 0.000388 -P 13.17612 13.17612 4.38925 -0.002105 -0.002105 0.003454 -P 13.17612 4.38925 13.17612 -0.002105 0.003454 -0.002105 -P 7.31698 16.10293 7.31698 0.000388 0.000784 0.000388 -P 7.31698 7.31698 16.10293 0.000388 0.000388 0.000784 -P 4.38925 13.17612 13.17612 0.003454 -0.002105 -0.002105 -P 10.24599 7.32249 1.46835 -0.005273 0.001322 0.001851 -P 7.32249 10.24599 1.46835 0.001322 -0.005273 0.001851 -P 10.24599 1.46835 7.32249 -0.005273 0.001851 0.001322 -P 7.32249 1.46835 10.24599 0.001322 0.001851 -0.005273 -P 1.46835 10.24599 7.32249 0.001851 -0.005273 0.001322 -P 1.46835 7.32249 10.24599 0.001851 0.001322 -0.005273 -P 4.40123 4.40123 4.40123 0.006729 0.006729 0.006729 -P 16.10349 13.17645 7.32226 0.000828 -0.004282 0.000665 -P 13.17645 16.10349 7.32226 -0.004282 0.000828 0.000665 -P 16.10349 7.32226 13.17645 0.000828 0.000665 -0.004282 -P 13.17645 7.32226 16.10349 -0.004282 0.000665 0.000828 -P 7.32226 16.10349 13.17645 0.000665 0.000828 -0.004282 -P 7.32226 13.17645 16.10349 0.000665 -0.004282 0.000828 -P 16.09982 10.24578 4.39338 -0.005715 -0.002636 0.007388 -P 16.09982 4.39338 10.24578 -0.005715 0.007388 -0.002636 -P 10.24578 16.09982 4.39338 -0.002636 -0.005715 0.007388 -P 10.24578 4.39338 16.09982 -0.002636 0.007388 -0.005715 -P 4.39338 16.09982 10.24578 0.007388 -0.005715 -0.002636 -P 4.39338 10.24578 16.09982 0.007388 -0.002636 -0.005715 -P 13.17217 10.2467 1.46613 -0.003738 -0.001687 0.000233 -P 10.2467 13.17217 1.46613 -0.001687 -0.003738 0.000233 -P 13.17217 1.46613 10.2467 -0.003738 0.000233 -0.001687 -P 10.2467 1.46613 13.17217 -0.001687 0.000233 -0.003738 -P 1.46613 13.17217 10.2467 0.000233 -0.003738 -0.001687 -P 1.46613 10.2467 13.17217 0.000233 -0.001687 -0.003738 -P 7.3217 4.40024 1.47522 -0.006183 0.008677 0.003009 -P 7.3217 1.47522 4.40024 -0.006183 0.003009 0.008677 -P 4.40024 7.3217 1.47522 0.008677 -0.006183 0.003009 -P 4.40024 1.47522 7.3217 0.008677 0.003009 -0.006183 -P 1.47522 7.3217 4.40024 0.003009 -0.006183 0.008677 -P 1.47522 4.40024 7.3217 0.003009 0.008677 -0.006183 -P 16.07834 13.15823 13.15823 -0.003031 -0.007311 -0.007311 -P 13.15823 16.07834 13.15823 -0.007311 -0.003031 -0.007311 -P 13.15823 13.15823 16.07834 -0.007311 -0.007311 -0.003031 -P 16.10108 4.39269 4.39269 0.004596 0.005628 0.005628 -P 4.39269 16.10108 4.39269 0.005628 0.004596 0.005628 -P 4.39269 4.39269 16.10108 0.005628 0.005628 0.004596 -P 13.17255 4.39001 1.46275 -0.00151 0.007308 -9.8e-5 -P 13.17255 1.46275 4.39001 -0.00151 -9.8e-5 0.007308 -P 4.39001 13.17255 1.46275 0.007308 -0.00151 -9.8e-5 -P 1.46275 13.17255 4.39001 -9.8e-5 -0.00151 0.007308 -P 4.39001 1.46275 13.17255 0.007308 -9.8e-5 -0.00151 -P 1.46275 4.39001 13.17255 -9.8e-5 0.007308 -0.00151 -P 16.07341 16.07341 10.23616 0.002111 0.002111 -0.008066 -P 16.07341 10.23616 16.07341 0.002111 -0.008066 0.002111 -P 10.23616 16.07341 16.07341 -0.008066 0.002111 0.002111 -P 16.10328 7.3193 1.46955 -0.004025 0.001719 0.004064 -P 16.10328 1.46955 7.3193 -0.004025 0.004064 0.001719 -P 7.3193 16.10328 1.46955 0.001719 -0.004025 0.004064 -P 1.46955 16.10328 7.3193 0.004064 -0.004025 0.001719 -P 7.3193 1.46955 16.10328 0.001719 0.004064 -0.004025 -P 1.46955 7.3193 16.10328 0.004064 0.001719 -0.004025 -P 10.24187 1.46425 1.46425 -0.008626 0.001891 0.001891 -P 1.46425 10.24187 1.46425 0.001891 -0.008626 0.001891 -P 1.46425 1.46425 10.24187 0.001891 0.001891 -0.008626 -P 16.09998 16.09998 4.38831 -0.002341 -0.002341 0.006305 -P 16.09998 4.38831 16.09998 -0.002341 0.006305 -0.002341 -P 16.09455 13.16754 1.45625 -0.004333 -0.00374 0.001553 -P 4.38831 16.09998 16.09998 0.006305 -0.002341 -0.002341 -P 13.16754 16.09455 1.45625 -0.00374 -0.004333 0.001553 -P 16.09455 1.45625 13.16754 -0.004333 0.001553 -0.00374 -P 13.16754 1.45625 16.09455 -0.00374 0.001553 -0.004333 -P 1.45625 16.09455 13.16754 0.001553 -0.004333 -0.00374 -P 1.45625 13.16754 16.09455 0.001553 -0.00374 -0.004333 -P 4.39306 1.46886 1.46886 0.002498 0.002124 0.002124 -P 1.46886 4.39306 1.46886 0.002124 0.002498 0.002124 -P 1.46886 1.46886 4.39306 0.002124 0.002124 0.002498 -P 16.09383 16.09383 16.09383 -0.003935 -0.003935 -0.003935 -P 16.09871 1.46365 1.46365 0.000619 -0.000591 -0.000591 -P 1.46365 16.09871 1.46365 -0.000591 0.000619 -0.000591 -P 1.46365 1.46365 16.09871 -0.000591 -0.000591 0.000619 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37505475 stress="-10.81731 -0.41099 -0.41099 -0.41099 -10.81731 -0.41099 -0.41099 -0.41099 -10.81731" pbc="T T T" -In 11.5848 11.5848 8.79049 0.010015 0.010015 0.02371 -In 11.5848 8.79049 11.5848 0.010015 0.02371 0.010015 -In 8.79049 11.5848 11.5848 0.02371 0.010015 0.010015 -In 11.74104 8.81089 5.87165 -0.00026 0.008689 -0.002557 -In 11.74104 5.87165 8.81089 -0.00026 -0.002557 0.008689 -In 8.81089 11.74104 5.87165 0.008689 -0.00026 -0.002557 -In 8.81089 5.87165 11.74104 0.008689 -0.002557 -0.00026 -In 5.87165 11.74104 8.81089 -0.002557 -0.00026 0.008689 -In 5.87165 8.81089 11.74104 -0.002557 0.008689 -0.00026 -In 8.80234 5.89774 5.89774 0.016712 0.016376 0.016376 -In 5.89774 8.80234 5.89774 0.016376 0.016712 0.016376 -In 5.89774 5.89774 8.80234 0.016376 0.016376 0.016712 -In 14.64355 8.78034 8.78034 -0.011 0.00367 0.00367 -In 8.78034 14.64355 8.78034 0.00367 -0.011 0.00367 -In 8.78034 8.78034 14.64355 0.00367 0.00367 -0.011 -In 8.78774 8.78774 2.93716 0.006123 0.006123 -0.01208 -In 8.78774 2.93716 8.78774 0.006123 -0.01208 0.006123 -In 2.93716 8.78774 8.78774 -0.01208 0.006123 0.006123 -In 14.59958 11.69545 11.69545 0.009133 0.003714 0.003714 -In 11.69545 14.59958 11.69545 0.003714 0.009133 0.003714 -In 11.69545 11.69545 14.59958 0.003714 0.003714 0.009133 -In 14.64336 11.72092 5.85513 -0.007961 -0.00799 0.004015 -In 11.72092 14.64336 5.85513 -0.00799 -0.007961 0.004015 -In 14.64336 5.85513 11.72092 -0.007961 0.004015 -0.00799 -In 11.72092 5.85513 14.64336 -0.00799 0.004015 -0.007961 -In 5.85513 14.64336 11.72092 0.004015 -0.007961 -0.00799 -In 5.85513 11.72092 14.64336 0.004015 -0.00799 -0.007961 -In 14.63675 5.85636 5.85636 0.002408 -0.003941 -0.003941 -In 11.71033 11.71033 2.93092 0.00652 0.00652 -0.006707 -In 11.71033 2.93092 11.71033 0.00652 -0.006707 0.00652 -In 5.85636 14.63675 5.85636 -0.003941 0.002408 -0.003941 -In 5.85636 5.85636 14.63675 -0.003941 -0.003941 0.002408 -In 2.93092 11.71033 11.71033 -0.006707 0.00652 0.00652 -In 11.70743 5.85296 2.92602 0.001242 -0.006943 -0.006195 -In 11.70743 2.92602 5.85296 0.001242 -0.006195 -0.006943 -In 5.85296 11.70743 2.92602 -0.006943 0.001242 -0.006195 -In 2.92602 11.70743 5.85296 -0.006195 0.001242 -0.006943 -In 5.85296 2.92602 11.70743 -0.006943 -0.006195 0.001242 -In 2.92602 5.85296 11.70743 -0.006195 -0.006943 0.001242 -In 5.87112 5.87112 2.94976 -0.012784 -0.012784 -0.018965 -In 5.87112 2.94976 5.87112 -0.012784 -0.018965 -0.012784 -In 2.94976 5.87112 5.87112 -0.018965 -0.012784 -0.012784 -In 14.59151 14.59151 8.78572 0.002873 0.002873 0.007261 -In 14.59151 8.78572 14.59151 0.002873 0.007261 0.002873 -In 8.78572 14.59151 14.59151 0.007261 0.002873 0.002873 -In 14.63392 8.78325 2.93044 0.000516 0.000715 0.0015 -In 14.63392 2.93044 8.78325 0.000516 0.0015 0.000715 -In 8.78325 14.63392 2.93044 0.000715 0.000516 0.0015 -In 8.78325 2.93044 14.63392 0.000715 0.0015 0.000516 -In 2.93044 14.63392 8.78325 0.0015 0.000516 0.000715 -In 2.93044 8.78325 14.63392 0.0015 0.000715 0.000516 -In 8.78589 2.93858 2.93858 0.012397 -8.5e-5 -8.5e-5 -In 2.93858 8.78589 2.93858 -8.5e-5 0.012397 -8.5e-5 -In 2.93858 2.93858 8.78589 -8.5e-5 -8.5e-5 0.012397 -In 0.00216 11.70763 8.78453 -0.001525 0.003481 0.002403 -In 0.00216 8.78453 11.70763 -0.001525 0.002403 0.003481 -In 11.70763 0.00216 8.78453 0.003481 -0.001525 0.002403 -In 8.78453 0.00216 11.70763 0.002403 -0.001525 0.003481 -In 11.70763 8.78453 0.00216 0.003481 0.002403 -0.001525 -In 8.78453 11.70763 0.00216 0.002403 0.003481 -0.001525 -In 0.00465 8.78372 5.85743 0.001532 0.004399 -0.003193 -In 0.00465 5.85743 8.78372 0.001532 -0.003193 0.004399 -In 8.78372 0.00465 5.85743 0.004399 0.001532 -0.003193 -In 5.85743 0.00465 8.78372 -0.003193 0.001532 0.004399 -In 8.78372 5.85743 0.00465 0.004399 -0.003193 0.001532 -In 5.85743 8.78372 0.00465 -0.003193 0.004399 0.001532 -In 14.62802 14.62802 14.62802 0.005413 0.005413 0.005413 -In 14.63628 14.63628 2.9213 0.002755 0.002755 -0.005675 -In 14.63628 2.9213 14.63628 0.002755 -0.005675 0.002755 -In 2.9213 14.63628 14.63628 -0.005675 0.002755 0.002755 -In 14.63719 2.92864 2.92864 0.00117 -0.004479 -0.004479 -In 2.92864 14.63719 2.92864 -0.004479 0.00117 -0.004479 -In 2.92864 2.92864 14.63719 -0.004479 -0.004479 0.00117 -In 2.93628 2.93628 2.93628 -0.004142 -0.004142 -0.004142 -In 17.54931 14.62763 11.70509 0.001746 0.001 0.007394 -In 17.54931 11.70509 14.62763 0.001746 0.007394 0.001 -In 14.62763 17.54931 11.70509 0.001 0.001746 0.007394 -In 14.62763 11.70509 17.54931 0.001 0.007394 0.001746 -In 11.70509 17.54931 14.62763 0.007394 0.001746 0.001 -In 11.70509 14.62763 17.54931 0.007394 0.001 0.001746 -In 0.0032 14.64085 5.8571 0.000335 0.00107 -0.004173 -In 14.64085 0.0032 5.8571 0.00107 0.000335 -0.004173 -In 0.0032 5.8571 14.64085 0.000335 -0.004173 0.00107 -In 14.64085 5.8571 0.0032 0.00107 -0.004173 0.000335 -In 17.56016 11.70762 2.92437 -7.1e-5 0.005707 -0.004238 -In 5.8571 0.0032 14.64085 -0.004173 0.000335 0.00107 -In 5.8571 14.64085 0.0032 -0.004173 0.00107 0.000335 -In 11.70762 17.56016 2.92437 0.005707 -7.1e-5 -0.004238 -In 17.56016 2.92437 11.70762 -7.1e-5 -0.004238 0.005707 -In 11.70762 2.92437 17.56016 0.005707 -0.004238 -7.1e-5 -In 0.00952 5.85904 2.93491 -0.000692 -0.003123 -0.002686 -In 2.92437 17.56016 11.70762 -0.004238 -7.1e-5 0.005707 -In 0.00952 2.93491 5.85904 -0.000692 -0.002686 -0.003123 -In 2.92437 11.70762 17.56016 -0.004238 0.005707 -7.1e-5 -In 5.85904 0.00952 2.93491 -0.003123 -0.000692 -0.002686 -In 2.93491 0.00952 5.85904 -0.002686 -0.000692 -0.003123 -In 5.85904 2.93491 0.00952 -0.003123 -0.002686 -0.000692 -In 2.93491 5.85904 0.00952 -0.002686 -0.003123 -0.000692 -In 17.55127 17.55127 8.78593 0.000843 0.000843 0.005457 -In 17.55127 8.78593 17.55127 0.000843 0.005457 0.000843 -In 8.78593 17.55127 17.55127 0.005457 0.000843 0.000843 -In 17.55989 17.55989 14.63422 -0.000309 -0.000309 0.005912 -In 17.55989 14.63422 17.55989 -0.000309 0.005912 -0.000309 -In 14.63422 17.55989 17.55989 0.005912 -0.000309 -0.000309 -In 0.00399 0.00399 2.9291 0.001936 0.001936 -0.005407 -In 0.00399 2.9291 0.00399 0.001936 -0.005407 0.001936 -In 2.9291 0.00399 0.00399 -0.005407 0.001936 0.001936 -P 8.36359 8.36359 8.36359 -0.112599 -0.112599 -0.112599 -P 9.9643 9.9643 9.9643 0.021887 0.021887 0.021887 -P 10.23403 7.40725 7.40725 -0.011884 -0.018097 -0.018097 -P 7.40725 10.23403 7.40725 -0.018097 -0.011884 -0.018097 -P 7.40725 7.40725 10.23403 -0.018097 -0.018097 -0.011884 -P 13.18804 10.26381 7.33122 0.011744 0.00017 -0.009008 -P 13.18804 7.33122 10.26381 0.011744 -0.009008 0.00017 -P 10.26381 13.18804 7.33122 0.00017 0.011744 -0.009008 -P 10.26381 7.33122 13.18804 0.00017 -0.009008 0.011744 -P 7.33122 13.18804 10.26381 -0.009008 0.011744 0.00017 -P 7.33122 10.26381 13.18804 -0.009008 0.00017 0.011744 -P 10.25143 10.25143 4.40233 -0.007815 -0.007815 0.020218 -P 10.25143 4.40233 10.25143 -0.007815 0.020218 -0.007815 -P 4.40233 10.25143 10.25143 0.020218 -0.007815 -0.007815 -P 7.33526 7.33526 4.41709 -0.00117 -0.00117 -0.014573 -P 7.33526 4.41709 7.33526 -0.00117 -0.014573 -0.00117 -P 4.41709 7.33526 7.33526 -0.014573 -0.00117 -0.00117 -P 13.09753 13.09753 10.21285 0.020017 0.020017 -0.001823 -P 13.09753 10.21285 13.09753 0.020017 -0.001823 0.020017 -P 10.21285 13.09753 13.09753 -0.001823 0.020017 0.020017 -P 13.16543 7.31458 4.39484 -0.015413 0.016253 0.024004 -P 13.16543 4.39484 7.31458 -0.015413 0.024004 0.016253 -P 7.31458 13.16543 4.39484 0.016253 -0.015413 0.024004 -P 4.39484 13.16543 7.31458 0.024004 -0.015413 0.016253 -P 7.31458 4.39484 13.16543 0.016253 0.024004 -0.015413 -P 4.39484 7.31458 13.16543 0.024004 0.016253 -0.015413 -P 10.24618 4.41182 4.41182 -0.008081 -0.000294 -0.000294 -P 4.41182 10.24618 4.41182 -0.000294 -0.008081 -0.000294 -P 4.41182 4.41182 10.24618 -0.000294 -0.000294 -0.008081 -P 16.09888 10.24723 10.24723 -0.001279 -0.00168 -0.00168 -P 10.24723 16.09888 10.24723 -0.00168 -0.001279 -0.00168 -P 10.24723 10.24723 16.09888 -0.00168 -0.00168 -0.001279 -P 16.10298 7.31699 7.31699 0.000639 0.00049 0.00049 -P 13.17615 13.17615 4.38924 -0.002102 -0.002102 0.003664 -P 13.17615 4.38924 13.17615 -0.002102 0.003664 -0.002102 -P 7.31699 16.10298 7.31699 0.00049 0.000639 0.00049 -P 7.31699 7.31699 16.10298 0.00049 0.00049 0.000639 -P 4.38924 13.17615 13.17615 0.003664 -0.002102 -0.002102 -P 10.24601 7.32249 1.46837 -0.005161 0.001437 0.001718 -P 7.32249 10.24601 1.46837 0.001437 -0.005161 0.001718 -P 10.24601 1.46837 7.32249 -0.005161 0.001718 0.001437 -P 7.32249 1.46837 10.24601 0.001437 0.001718 -0.005161 -P 1.46837 10.24601 7.32249 0.001718 -0.005161 0.001437 -P 1.46837 7.32249 10.24601 0.001718 0.001437 -0.005161 -P 4.40123 4.40123 4.40123 0.006559 0.006559 0.006559 -P 16.10346 13.17645 7.32227 0.000832 -0.004342 0.000537 -P 13.17645 16.10346 7.32227 -0.004342 0.000832 0.000537 -P 16.10346 7.32227 13.17645 0.000832 0.000537 -0.004342 -P 13.17645 7.32227 16.10346 -0.004342 0.000537 0.000832 -P 7.32227 16.10346 13.17645 0.000537 0.000832 -0.004342 -P 7.32227 13.17645 16.10346 0.000537 -0.004342 0.000832 -P 16.09986 10.24579 4.39339 -0.005975 -0.00249 0.007456 -P 16.09986 4.39339 10.24579 -0.005975 0.007456 -0.00249 -P 10.24579 16.09986 4.39339 -0.00249 -0.005975 0.007456 -P 10.24579 4.39339 16.09986 -0.00249 0.007456 -0.005975 -P 4.39339 16.09986 10.24579 0.007456 -0.005975 -0.00249 -P 4.39339 10.24579 16.09986 0.007456 -0.00249 -0.005975 -P 13.17218 10.2467 1.46613 -0.003727 -0.001677 0.000235 -P 10.2467 13.17218 1.46613 -0.001677 -0.003727 0.000235 -P 13.17218 1.46613 10.2467 -0.003727 0.000235 -0.001677 -P 10.2467 1.46613 13.17218 -0.001677 0.000235 -0.003727 -P 1.46613 13.17218 10.2467 0.000235 -0.003727 -0.001677 -P 1.46613 10.2467 13.17218 0.000235 -0.001677 -0.003727 -P 7.32173 4.40024 1.4752 -0.006327 0.008477 0.002957 -P 7.32173 1.4752 4.40024 -0.006327 0.002957 0.008477 -P 4.40024 7.32173 1.4752 0.008477 -0.006327 0.002957 -P 4.40024 1.4752 7.32173 0.008477 0.002957 -0.006327 -P 1.4752 7.32173 4.40024 0.002957 -0.006327 0.008477 -P 1.4752 4.40024 7.32173 0.002957 0.008477 -0.006327 -P 16.07829 13.15816 13.15816 -0.002892 -0.007223 -0.007223 -P 13.15816 16.07829 13.15816 -0.007223 -0.002892 -0.007223 -P 13.15816 13.15816 16.07829 -0.007223 -0.007223 -0.002892 -P 16.10109 4.39271 4.39271 0.004573 0.005552 0.005552 -P 4.39271 16.10109 4.39271 0.005552 0.004573 0.005552 -P 4.39271 4.39271 16.10109 0.005552 0.005552 0.004573 -P 13.17254 4.39001 1.46278 -0.001264 0.007403 -0.000245 -P 13.17254 1.46278 4.39001 -0.001264 -0.000245 0.007403 -P 4.39001 13.17254 1.46278 0.007403 -0.001264 -0.000245 -P 1.46278 13.17254 4.39001 -0.000245 -0.001264 0.007403 -P 4.39001 1.46278 13.17254 0.007403 -0.000245 -0.001264 -P 1.46278 4.39001 13.17254 -0.000245 0.007403 -0.001264 -P 16.07345 16.07345 10.23614 0.002317 0.002317 -0.008192 -P 16.07345 10.23614 16.07345 0.002317 -0.008192 0.002317 -P 10.23614 16.07345 16.07345 -0.008192 0.002317 0.002317 -P 16.10322 7.31933 1.46956 -0.004106 0.001616 0.004249 -P 16.10322 1.46956 7.31933 -0.004106 0.004249 0.001616 -P 7.31933 16.10322 1.46956 0.001616 -0.004106 0.004249 -P 1.46956 16.10322 7.31933 0.004249 -0.004106 0.001616 -P 7.31933 1.46956 16.10322 0.001616 0.004249 -0.004106 -P 1.46956 7.31933 16.10322 0.004249 0.001616 -0.004106 -P 10.2419 1.4643 1.4643 -0.00886 0.001802 0.001802 -P 1.4643 10.2419 1.4643 0.001802 -0.00886 0.001802 -P 1.4643 1.4643 10.2419 0.001802 0.001802 -0.00886 -P 16.10001 16.10001 4.38834 -0.002394 -0.002394 0.006232 -P 16.10001 4.38834 16.10001 -0.002394 0.006232 -0.002394 -P 16.09454 13.16753 1.45624 -0.004363 -0.003616 0.001491 -P 4.38834 16.10001 16.10001 0.006232 -0.002394 -0.002394 -P 13.16753 16.09454 1.45624 -0.003616 -0.004363 0.001491 -P 16.09454 1.45624 13.16753 -0.004363 0.001491 -0.003616 -P 13.16753 1.45624 16.09454 -0.003616 0.001491 -0.004363 -P 1.45624 16.09454 13.16753 0.001491 -0.004363 -0.003616 -P 1.45624 13.16753 16.09454 0.001491 -0.003616 -0.004363 -P 4.39311 1.46886 1.46886 0.002246 0.00205 0.00205 -P 1.46886 4.39311 1.46886 0.00205 0.002246 0.00205 -P 1.46886 1.46886 4.39311 0.00205 0.00205 0.002246 -P 16.09378 16.09378 16.09378 -0.003915 -0.003915 -0.003915 -P 16.0987 1.46367 1.46367 0.00066 -0.000772 -0.000772 -P 1.46367 16.0987 1.46367 -0.000772 0.00066 -0.000772 -P 1.46367 1.46367 16.0987 -0.000772 -0.000772 0.00066 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37638034 stress="-10.81857 -0.37966 -0.37966 -0.37966 -10.81857 -0.37966 -0.37966 -0.37966 -10.81857" pbc="T T T" -In 11.5855 11.5855 8.79137 0.008983 0.008983 0.028936 -In 11.5855 8.79137 11.5855 0.008983 0.028936 0.008983 -In 8.79137 11.5855 11.5855 0.028936 0.008983 0.008983 -In 11.74003 8.81077 5.87258 0.002287 0.013543 -0.00503 -In 11.74003 5.87258 8.81077 0.002287 -0.00503 0.013543 -In 8.81077 11.74003 5.87258 0.013543 0.002287 -0.00503 -In 8.81077 5.87258 11.74003 0.013543 -0.00503 0.002287 -In 5.87258 11.74003 8.81077 -0.00503 0.002287 0.013543 -In 5.87258 8.81077 11.74003 -0.00503 0.013543 0.002287 -In 8.80088 5.89728 5.89728 0.020845 0.019063 0.019063 -In 5.89728 8.80088 5.89728 0.019063 0.020845 0.019063 -In 5.89728 5.89728 8.80088 0.019063 0.019063 0.020845 -In 14.64351 8.78036 8.78036 -0.011995 0.003723 0.003723 -In 8.78036 14.64351 8.78036 0.003723 -0.011995 0.003723 -In 8.78036 8.78036 14.64351 0.003723 0.003723 -0.011995 -In 8.78769 8.78769 2.93707 0.006751 0.006751 -0.013 -In 8.78769 2.93707 8.78769 0.006751 -0.013 0.006751 -In 2.93707 8.78769 8.78769 -0.013 0.006751 0.006751 -In 14.59911 11.6953 11.6953 0.011073 0.004131 0.004131 -In 11.6953 14.59911 11.6953 0.004131 0.011073 0.004131 -In 11.6953 11.6953 14.59911 0.004131 0.004131 0.011073 -In 14.64319 11.72077 5.85522 -0.007916 -0.008325 0.003785 -In 11.72077 14.64319 5.85522 -0.008325 -0.007916 0.003785 -In 14.64319 5.85522 11.72077 -0.007916 0.003785 -0.008325 -In 11.72077 5.85522 14.64319 -0.008325 0.003785 -0.007916 -In 5.85522 14.64319 11.72077 0.003785 -0.007916 -0.008325 -In 5.85522 11.72077 14.64319 0.003785 -0.008325 -0.007916 -In 14.63695 5.85644 5.85644 0.002021 -0.004008 -0.004008 -In 11.71055 11.71055 2.9308 0.005818 0.005818 -0.005945 -In 11.71055 2.9308 11.71055 0.005818 -0.005945 0.005818 -In 5.85644 14.63695 5.85644 -0.004008 0.002021 -0.004008 -In 5.85644 5.85644 14.63695 -0.004008 -0.004008 0.002021 -In 2.9308 11.71055 11.71055 -0.005945 0.005818 0.005818 -In 11.70748 5.85299 2.92602 0.000538 -0.007385 -0.005775 -In 11.70748 2.92602 5.85299 0.000538 -0.005775 -0.007385 -In 5.85299 11.70748 2.92602 -0.007385 0.000538 -0.005775 -In 2.92602 11.70748 5.85299 -0.005775 0.000538 -0.007385 -In 5.85299 2.92602 11.70748 -0.007385 -0.005775 0.000538 -In 2.92602 5.85299 11.70748 -0.005775 -0.007385 0.000538 -In 5.87105 5.87105 2.94957 -0.014162 -0.014162 -0.020414 -In 5.87105 2.94957 5.87105 -0.014162 -0.020414 -0.014162 -In 2.94957 5.87105 5.87105 -0.020414 -0.014162 -0.014162 -In 14.5916 14.5916 8.78589 0.003616 0.003616 0.007556 -In 14.5916 8.78589 14.5916 0.003616 0.007556 0.003616 -In 8.78589 14.5916 14.5916 0.007556 0.003616 0.003616 -In 14.63378 8.78338 2.93067 0.000308 0.000865 0.002213 -In 14.63378 2.93067 8.78338 0.000308 0.002213 0.000865 -In 8.78338 14.63378 2.93067 0.000865 0.000308 0.002213 -In 8.78338 2.93067 14.63378 0.000865 0.002213 0.000308 -In 2.93067 14.63378 8.78338 0.002213 0.000308 0.000865 -In 2.93067 8.78338 14.63378 0.002213 0.000865 0.000308 -In 8.78586 2.93864 2.93864 0.013291 0.000154 0.000154 -In 2.93864 8.78586 2.93864 0.000154 0.013291 0.000154 -In 2.93864 2.93864 8.78586 0.000154 0.000154 0.013291 -In 0.00209 11.70771 8.78456 -0.001566 0.002921 0.002217 -In 0.00209 8.78456 11.70771 -0.001566 0.002217 0.002921 -In 11.70771 0.00209 8.78456 0.002921 -0.001566 0.002217 -In 8.78456 0.00209 11.70771 0.002217 -0.001566 0.002921 -In 11.70771 8.78456 0.00209 0.002921 0.002217 -0.001566 -In 8.78456 11.70771 0.00209 0.002217 0.002921 -0.001566 -In 0.00472 8.78379 5.8575 0.001485 0.004409 -0.003374 -In 0.00472 5.8575 8.78379 0.001485 -0.003374 0.004409 -In 8.78379 0.00472 5.8575 0.004409 0.001485 -0.003374 -In 5.8575 0.00472 8.78379 -0.003374 0.001485 0.004409 -In 8.78379 5.8575 0.00472 0.004409 -0.003374 0.001485 -In 5.8575 8.78379 0.00472 -0.003374 0.004409 0.001485 -In 14.62776 14.62776 14.62776 0.006044 0.006044 0.006044 -In 14.63639 14.63639 2.92127 0.002664 0.002664 -0.005482 -In 14.63639 2.92127 14.63639 0.002664 -0.005482 0.002664 -In 2.92127 14.63639 14.63639 -0.005482 0.002664 0.002664 -In 14.63724 2.92868 2.92868 0.000971 -0.004442 -0.004442 -In 2.92868 14.63724 2.92868 -0.004442 0.000971 -0.004442 -In 2.92868 2.92868 14.63724 -0.004442 -0.004442 0.000971 -In 2.93619 2.93619 2.93619 -0.003315 -0.003315 -0.003315 -In 17.54918 14.6276 11.70505 0.001877 0.000994 0.007869 -In 17.54918 11.70505 14.6276 0.001877 0.007869 0.000994 -In 14.6276 17.54918 11.70505 0.000994 0.001877 0.007869 -In 14.6276 11.70505 17.54918 0.000994 0.007869 0.001877 -In 11.70505 17.54918 14.6276 0.007869 0.001877 0.000994 -In 11.70505 14.6276 17.54918 0.007869 0.000994 0.001877 -In 0.00319 14.64073 5.85714 0.000136 0.001071 -0.004301 -In 14.64073 0.00319 5.85714 0.001071 0.000136 -0.004301 -In 0.00319 5.85714 14.64073 0.000136 -0.004301 0.001071 -In 14.64073 5.85714 0.00319 0.001071 -0.004301 0.000136 -In 17.5602 11.7077 2.92431 -0.000401 0.005201 -0.003849 -In 5.85714 0.00319 14.64073 -0.004301 0.000136 0.001071 -In 5.85714 14.64073 0.00319 -0.004301 0.001071 0.000136 -In 11.7077 17.5602 2.92431 0.005201 -0.000401 -0.003849 -In 17.5602 2.92431 11.7077 -0.000401 -0.003849 0.005201 -In 11.7077 2.92431 17.5602 0.005201 -0.003849 -0.000401 -In 0.00942 5.85913 2.93487 -0.000349 -0.002792 -0.002366 -In 2.92431 17.5602 11.7077 -0.003849 -0.000401 0.005201 -In 0.00942 2.93487 5.85913 -0.000349 -0.002366 -0.002792 -In 2.92431 11.7077 17.5602 -0.003849 0.005201 -0.000401 -In 5.85913 0.00942 2.93487 -0.002792 -0.000349 -0.002366 -In 2.93487 0.00942 5.85913 -0.002366 -0.000349 -0.002792 -In 5.85913 2.93487 0.00942 -0.002792 -0.002366 -0.000349 -In 2.93487 5.85913 0.00942 -0.002366 -0.002792 -0.000349 -In 17.55141 17.55141 8.78599 0.000695 0.000695 0.006268 -In 17.55141 8.78599 17.55141 0.000695 0.006268 0.000695 -In 8.78599 17.55141 17.55141 0.006268 0.000695 0.000695 -In 17.55983 17.55983 14.63419 -0.000215 -0.000215 0.006231 -In 17.55983 14.63419 17.55983 -0.000215 0.006231 -0.000215 -In 14.63419 17.55983 17.55983 0.006231 -0.000215 -0.000215 -In 0.00401 0.00401 2.92909 0.002019 0.002019 -0.005105 -In 0.00401 2.92909 0.00401 0.002019 -0.005105 0.002019 -In 2.92909 0.00401 0.00401 -0.005105 0.002019 0.002019 -P 8.36125 8.36125 8.36125 -0.136379 -0.136379 -0.136379 -P 9.96719 9.96719 9.96719 0.024821 0.024821 0.024821 -P 10.23072 7.4084 7.4084 -0.015268 -0.021349 -0.021349 -P 7.4084 10.23072 7.4084 -0.021349 -0.015268 -0.021349 -P 7.4084 7.4084 10.23072 -0.021349 -0.021349 -0.015268 -P 13.1877 10.2639 7.3314 0.01277 -0.000166 -0.009399 -P 13.1877 7.3314 10.2639 0.01277 -0.009399 -0.000166 -P 10.2639 13.1877 7.3314 -0.000166 0.01277 -0.009399 -P 10.2639 7.3314 13.1877 -0.000166 -0.009399 0.01277 -P 7.3314 13.1877 10.2639 -0.009399 0.01277 -0.000166 -P 7.3314 10.2639 13.1877 -0.009399 -0.000166 0.01277 -P 10.2514 10.2514 4.40208 -0.007862 -0.007862 0.022174 -P 10.2514 4.40208 10.2514 -0.007862 0.022174 -0.007862 -P 4.40208 10.2514 10.2514 0.022174 -0.007862 -0.007862 -P 7.33508 7.33508 4.41649 -0.000925 -0.000925 -0.014914 -P 7.33508 4.41649 7.33508 -0.000925 -0.014914 -0.000925 -P 4.41649 7.33508 7.33508 -0.014914 -0.000925 -0.000925 -P 13.09793 13.09793 10.21273 0.023457 0.023457 -0.001528 -P 13.09793 10.21273 13.09793 0.023457 -0.001528 0.023457 -P 10.21273 13.09793 13.09793 -0.001528 0.023457 0.023457 -P 13.16506 7.31453 4.39534 -0.017349 0.017546 0.026288 -P 13.16506 4.39534 7.31453 -0.017349 0.026288 0.017546 -P 7.31453 13.16506 4.39534 0.017546 -0.017349 0.026288 -P 4.39534 13.16506 7.31453 0.026288 -0.017349 0.017546 -P 7.31453 4.39534 13.16506 0.017546 0.026288 -0.017349 -P 4.39534 7.31453 13.16506 0.026288 0.017546 -0.017349 -P 10.24624 4.41194 4.41194 -0.008716 -0.000589 -0.000589 -P 4.41194 10.24624 4.41194 -0.000589 -0.008716 -0.000589 -P 4.41194 4.41194 10.24624 -0.000589 -0.000589 -0.008716 -P 16.09886 10.24727 10.24727 -0.001446 -0.001959 -0.001959 -P 10.24727 16.09886 10.24727 -0.001959 -0.001446 -0.001959 -P 10.24727 10.24727 16.09886 -0.001959 -0.001959 -0.001446 -P 16.10312 7.31704 7.31704 0.000197 0.000796 0.000796 -P 13.17625 13.17625 4.38919 -0.002103 -0.002103 0.004291 -P 13.17625 4.38919 13.17625 -0.002103 0.004291 -0.002103 -P 7.31704 16.10312 7.31704 0.000796 0.000197 0.000796 -P 7.31704 7.31704 16.10312 0.000796 0.000796 0.000197 -P 4.38919 13.17625 13.17625 0.004291 -0.002103 -0.002103 -P 10.24607 7.3225 1.46841 -0.00484 0.001789 0.001329 -P 7.3225 10.24607 1.46841 0.001789 -0.00484 0.001329 -P 10.24607 1.46841 7.3225 -0.00484 0.001329 0.001789 -P 7.3225 1.46841 10.24607 0.001789 0.001329 -0.00484 -P 1.46841 10.24607 7.3225 0.001329 -0.00484 0.001789 -P 1.46841 7.3225 10.24607 0.001329 0.001789 -0.00484 -P 4.40124 4.40124 4.40124 0.006064 0.006064 0.006064 -P 16.10336 13.17645 7.3223 0.000829 -0.004552 0.000154 -P 13.17645 16.10336 7.3223 -0.004552 0.000829 0.000154 -P 16.10336 7.3223 13.17645 0.000829 0.000154 -0.004552 -P 13.17645 7.3223 16.10336 -0.004552 0.000154 0.000829 -P 7.3223 16.10336 13.17645 0.000154 0.000829 -0.004552 -P 7.3223 13.17645 16.10336 0.000154 -0.004552 0.000829 -P 16.1 10.24582 4.39343 -0.006761 -0.002069 0.007675 -P 16.1 4.39343 10.24582 -0.006761 0.007675 -0.002069 -P 10.24582 16.1 4.39343 -0.002069 -0.006761 0.007675 -P 10.24582 4.39343 16.1 -0.002069 0.007675 -0.006761 -P 4.39343 16.1 10.24582 0.007675 -0.006761 -0.002069 -P 4.39343 10.24582 16.1 0.007675 -0.002069 -0.006761 -P 13.17219 10.24668 1.46613 -0.00372 -0.001661 0.000254 -P 10.24668 13.17219 1.46613 -0.001661 -0.00372 0.000254 -P 13.17219 1.46613 10.24668 -0.00372 0.000254 -0.001661 -P 10.24668 1.46613 13.17219 -0.001661 0.000254 -0.00372 -P 1.46613 13.17219 10.24668 0.000254 -0.00372 -0.001661 -P 1.46613 10.24668 13.17219 0.000254 -0.001661 -0.00372 -P 7.32179 4.40026 1.47515 -0.006788 0.007897 0.002801 -P 7.32179 1.47515 4.40026 -0.006788 0.002801 0.007897 -P 4.40026 7.32179 1.47515 0.007897 -0.006788 0.002801 -P 4.40026 1.47515 7.32179 0.007897 0.002801 -0.006788 -P 1.47515 7.32179 4.40026 0.002801 -0.006788 0.007897 -P 1.47515 4.40026 7.32179 0.002801 0.007897 -0.006788 -P 16.07816 13.15795 13.15795 -0.002466 -0.006967 -0.006967 -P 13.15795 16.07816 13.15795 -0.006967 -0.002466 -0.006967 -P 13.15795 13.15795 16.07816 -0.006967 -0.006967 -0.002466 -P 16.10111 4.39276 4.39276 0.004529 0.005342 0.005342 -P 4.39276 16.10111 4.39276 0.005342 0.004529 0.005342 -P 4.39276 4.39276 16.10111 0.005342 0.005342 0.004529 -P 13.1725 4.39 1.46288 -0.000536 0.007715 -0.000674 -P 13.1725 1.46288 4.39 -0.000536 -0.000674 0.007715 -P 4.39 13.1725 1.46288 0.007715 -0.000536 -0.000674 -P 1.46288 13.1725 4.39 -0.000674 -0.000536 0.007715 -P 4.39 1.46288 13.1725 0.007715 -0.000674 -0.000536 -P 1.46288 4.39 13.1725 -0.000674 0.007715 -0.000536 -P 16.07359 16.07359 10.23609 0.002934 0.002934 -0.008608 -P 16.07359 10.23609 16.07359 0.002934 -0.008608 0.002934 -P 10.23609 16.07359 16.07359 -0.008608 0.002934 0.002934 -P 16.10305 7.31943 1.46961 -0.004365 0.001298 0.004818 -P 16.10305 1.46961 7.31943 -0.004365 0.004818 0.001298 -P 7.31943 16.10305 1.46961 0.001298 -0.004365 0.004818 -P 1.46961 16.10305 7.31943 0.004818 -0.004365 0.001298 -P 7.31943 1.46961 16.10305 0.001298 0.004818 -0.004365 -P 1.46961 7.31943 16.10305 0.004818 0.001298 -0.004365 -P 10.24197 1.46444 1.46444 -0.009598 0.001547 0.001547 -P 1.46444 10.24197 1.46444 0.001547 -0.009598 0.001547 -P 1.46444 1.46444 10.24197 0.001547 0.001547 -0.009598 -P 16.10008 16.10008 4.38843 -0.002552 -0.002552 0.006043 -P 16.10008 4.38843 16.10008 -0.002552 0.006043 -0.002552 -P 16.09452 13.16748 1.45622 -0.004494 -0.003273 0.001305 -P 4.38843 16.10008 16.10008 0.006043 -0.002552 -0.002552 -P 13.16748 16.09452 1.45622 -0.003273 -0.004494 0.001305 -P 16.09452 1.45622 13.16748 -0.004494 0.001305 -0.003273 -P 13.16748 1.45622 16.09452 -0.003273 0.001305 -0.004494 -P 1.45622 16.09452 13.16748 0.001305 -0.004494 -0.003273 -P 1.45622 13.16748 16.09452 0.001305 -0.003273 -0.004494 -P 4.39327 1.46887 1.46887 0.001497 0.001843 0.001843 -P 1.46887 4.39327 1.46887 0.001843 0.001497 0.001843 -P 1.46887 1.46887 4.39327 0.001843 0.001843 0.001497 -P 16.09363 16.09363 16.09363 -0.003846 -0.003846 -0.003846 -P 16.09867 1.46371 1.46371 0.000774 -0.001316 -0.001316 -P 1.46371 16.09867 1.46371 -0.001316 0.000774 -0.001316 -P 1.46371 1.46371 16.09867 -0.001316 -0.001316 0.000774 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.37951979 stress="-10.82083 -0.31749 -0.31749 -0.31749 -10.82083 -0.31749 -0.31749 -0.31749 -10.82083" pbc="T T T" -In 11.58689 11.58689 8.79315 0.007031 0.007031 0.039562 -In 11.58689 8.79315 11.58689 0.007031 0.039562 0.007031 -In 8.79315 11.58689 11.58689 0.039562 0.007031 0.007031 -In 11.73801 8.81052 5.87443 0.006847 0.023366 -0.009854 -In 11.73801 5.87443 8.81052 0.006847 -0.009854 0.023366 -In 8.81052 11.73801 5.87443 0.023366 0.006847 -0.009854 -In 8.81052 5.87443 11.73801 0.023366 -0.009854 0.006847 -In 5.87443 11.73801 8.81052 -0.009854 0.006847 0.023366 -In 5.87443 8.81052 11.73801 -0.009854 0.023366 0.006847 -In 8.79796 5.89635 5.89635 0.029411 0.024155 0.024155 -In 5.89635 8.79796 5.89635 0.024155 0.029411 0.024155 -In 5.89635 5.89635 8.79796 0.024155 0.024155 0.029411 -In 14.64342 8.78039 8.78039 -0.013948 0.003888 0.003888 -In 8.78039 14.64342 8.78039 0.003888 -0.013948 0.003888 -In 8.78039 8.78039 14.64342 0.003888 0.003888 -0.013948 -In 8.78759 8.78759 2.93688 0.008029 0.008029 -0.014811 -In 8.78759 2.93688 8.78759 0.008029 -0.014811 0.008029 -In 2.93688 8.78759 8.78759 -0.014811 0.008029 0.008029 -In 14.59818 11.695 11.695 0.014791 0.004919 0.004919 -In 11.695 14.59818 11.695 0.004919 0.014791 0.004919 -In 11.695 11.695 14.59818 0.004919 0.004919 0.014791 -In 14.64285 11.72047 5.85541 -0.007819 -0.009001 0.003325 -In 11.72047 14.64285 5.85541 -0.009001 -0.007819 0.003325 -In 14.64285 5.85541 11.72047 -0.007819 0.003325 -0.009001 -In 11.72047 5.85541 14.64285 -0.009001 0.003325 -0.007819 -In 5.85541 14.64285 11.72047 0.003325 -0.007819 -0.009001 -In 5.85541 11.72047 14.64285 0.003325 -0.009001 -0.007819 -In 14.63735 5.8566 5.8566 0.001407 -0.004082 -0.004082 -In 11.71099 11.71099 2.93056 0.004436 0.004436 -0.004457 -In 11.71099 2.93056 11.71099 0.004436 -0.004457 0.004436 -In 5.8566 14.63735 5.8566 -0.004082 0.001407 -0.004082 -In 5.8566 5.8566 14.63735 -0.004082 -0.004082 0.001407 -In 2.93056 11.71099 11.71099 -0.004457 0.004436 0.004436 -In 11.70758 5.85306 2.926 -0.000907 -0.008308 -0.004924 -In 11.70758 2.926 5.85306 -0.000907 -0.004924 -0.008308 -In 5.85306 11.70758 2.926 -0.008308 -0.000907 -0.004924 -In 2.926 11.70758 5.85306 -0.004924 -0.000907 -0.008308 -In 5.85306 2.926 11.70758 -0.008308 -0.004924 -0.000907 -In 2.926 5.85306 11.70758 -0.004924 -0.008308 -0.000907 -In 5.87089 5.87089 2.94918 -0.016909 -0.016909 -0.023304 -In 5.87089 2.94918 5.87089 -0.016909 -0.023304 -0.016909 -In 2.94918 5.87089 5.87089 -0.023304 -0.016909 -0.016909 -In 14.59177 14.59177 8.78623 0.005124 0.005124 0.008213 -In 14.59177 8.78623 14.59177 0.005124 0.008213 0.005124 -In 8.78623 14.59177 14.59177 0.008213 0.005124 0.005124 -In 14.63349 8.78364 2.93112 -0.000107 0.001219 0.003633 -In 14.63349 2.93112 8.78364 -0.000107 0.003633 0.001219 -In 8.78364 14.63349 2.93112 0.001219 -0.000107 0.003633 -In 8.78364 2.93112 14.63349 0.001219 0.003633 -0.000107 -In 2.93112 14.63349 8.78364 0.003633 -0.000107 0.001219 -In 2.93112 8.78364 14.63349 0.003633 0.001219 -0.000107 -In 8.78579 2.93876 2.93876 0.015054 0.000819 0.000819 -In 2.93876 8.78579 2.93876 0.000819 0.015054 0.000819 -In 2.93876 2.93876 8.78579 0.000819 0.000819 0.015054 -In 0.00195 11.70787 8.78461 -0.001696 0.001844 0.001867 -In 0.00195 8.78461 11.70787 -0.001696 0.001867 0.001844 -In 11.70787 0.00195 8.78461 0.001844 -0.001696 0.001867 -In 8.78461 0.00195 11.70787 0.001867 -0.001696 0.001844 -In 11.70787 8.78461 0.00195 0.001844 0.001867 -0.001696 -In 8.78461 11.70787 0.00195 0.001867 0.001844 -0.001696 -In 0.00485 8.78392 5.85763 0.001373 0.004418 -0.003753 -In 0.00485 5.85763 8.78392 0.001373 -0.003753 0.004418 -In 8.78392 0.00485 5.85763 0.004418 0.001373 -0.003753 -In 5.85763 0.00485 8.78392 -0.003753 0.001373 0.004418 -In 8.78392 5.85763 0.00485 0.004418 -0.003753 0.001373 -In 5.85763 8.78392 0.00485 -0.003753 0.004418 0.001373 -In 14.62724 14.62724 14.62724 0.0072 0.0072 0.0072 -In 14.63662 14.63662 2.9212 0.002514 0.002514 -0.005116 -In 14.63662 2.9212 14.63662 0.002514 -0.005116 0.002514 -In 2.9212 14.63662 14.63662 -0.005116 0.002514 0.002514 -In 14.63733 2.92877 2.92877 0.000589 -0.004349 -0.004349 -In 2.92877 14.63733 2.92877 -0.004349 0.000589 -0.004349 -In 2.92877 2.92877 14.63733 -0.004349 -0.004349 0.000589 -In 2.936 2.936 2.936 -0.001728 -0.001728 -0.001728 -In 17.54892 14.62755 11.70496 0.002113 0.000972 0.00881 -In 17.54892 11.70496 14.62755 0.002113 0.00881 0.000972 -In 14.62755 17.54892 11.70496 0.000972 0.002113 0.00881 -In 14.62755 11.70496 17.54892 0.000972 0.00881 0.002113 -In 11.70496 17.54892 14.62755 0.00881 0.002113 0.000972 -In 11.70496 14.62755 17.54892 0.00881 0.000972 0.002113 -In 0.00317 14.64049 5.8572 -0.000274 0.001036 -0.004566 -In 14.64049 0.00317 5.8572 0.001036 -0.000274 -0.004566 -In 0.00317 5.8572 14.64049 -0.000274 -0.004566 0.001036 -In 14.64049 5.8572 0.00317 0.001036 -0.004566 -0.000274 -In 17.56029 11.70786 2.9242 -0.000977 0.00432 -0.003207 -In 5.8572 0.00317 14.64049 -0.004566 -0.000274 0.001036 -In 5.8572 14.64049 0.00317 -0.004566 0.001036 -0.000274 -In 11.70786 17.56029 2.9242 0.00432 -0.000977 -0.003207 -In 17.56029 2.9242 11.70786 -0.000977 -0.003207 0.00432 -In 11.70786 2.9242 17.56029 0.00432 -0.003207 -0.000977 -In 0.00922 5.85929 2.93479 0.000318 -0.002125 -0.001732 -In 2.9242 17.56029 11.70786 -0.003207 -0.000977 0.00432 -In 0.00922 2.93479 5.85929 0.000318 -0.001732 -0.002125 -In 2.9242 11.70786 17.56029 -0.003207 0.00432 -0.000977 -In 5.85929 0.00922 2.93479 -0.002125 0.000318 -0.001732 -In 2.93479 0.00922 5.85929 -0.001732 0.000318 -0.002125 -In 5.85929 2.93479 0.00922 -0.002125 -0.001732 0.000318 -In 2.93479 5.85929 0.00922 -0.001732 -0.002125 0.000318 -In 17.55169 17.55169 8.78609 0.000427 0.000427 0.007937 -In 17.55169 8.78609 17.55169 0.000427 0.007937 0.000427 -In 8.78609 17.55169 17.55169 0.007937 0.000427 0.000427 -In 17.55971 17.55971 14.63413 -4.7e-5 -4.7e-5 0.006858 -In 17.55971 14.63413 17.55971 -4.7e-5 0.006858 -4.7e-5 -In 14.63413 17.55971 17.55971 0.006858 -4.7e-5 -4.7e-5 -In 0.00407 0.00407 2.92909 0.002178 0.002178 -0.004511 -In 0.00407 2.92909 0.00407 0.002178 -0.004511 0.002178 -In 2.92909 0.00407 0.00407 -0.004511 0.002178 0.002178 -P 8.35656 8.35656 8.35656 -0.180635 -0.180635 -0.180635 -P 9.97298 9.97298 9.97298 0.030183 0.030183 0.030183 -P 10.22409 7.41072 7.41072 -0.021975 -0.028889 -0.028889 -P 7.41072 10.22409 7.41072 -0.028889 -0.021975 -0.028889 -P 7.41072 7.41072 10.22409 -0.028889 -0.028889 -0.021975 -P 13.18701 10.26407 7.33175 0.014791 -0.000939 -0.010122 -P 13.18701 7.33175 10.26407 0.014791 -0.010122 -0.000939 -P 10.26407 13.18701 7.33175 -0.000939 0.014791 -0.010122 -P 10.26407 7.33175 13.18701 -0.000939 -0.010122 0.014791 -P 7.33175 13.18701 10.26407 -0.010122 0.014791 -0.000939 -P 7.33175 10.26407 13.18701 -0.010122 -0.000939 0.014791 -P 10.25133 10.25133 4.40158 -0.007961 -0.007961 0.026119 -P 10.25133 4.40158 10.25133 -0.007961 0.026119 -0.007961 -P 4.40158 10.25133 10.25133 0.026119 -0.007961 -0.007961 -P 7.33471 7.33471 4.41527 -0.000419 -0.000419 -0.01556 -P 7.33471 4.41527 7.33471 -0.000419 -0.01556 -0.000419 -P 4.41527 7.33471 7.33471 -0.01556 -0.000419 -0.000419 -P 13.09872 13.09872 10.21249 0.030326 0.030326 -0.000841 -P 13.09872 10.21249 13.09872 0.030326 -0.000841 0.030326 -P 10.21249 13.09872 13.09872 -0.000841 0.030326 0.030326 -P 13.16431 7.31443 4.39633 -0.021196 0.020137 0.030861 -P 13.16431 4.39633 7.31443 -0.021196 0.030861 0.020137 -P 7.31443 13.16431 4.39633 0.020137 -0.021196 0.030861 -P 4.39633 13.16431 7.31443 0.030861 -0.021196 0.020137 -P 7.31443 4.39633 13.16431 0.020137 0.030861 -0.021196 -P 4.39633 7.31443 13.16431 0.030861 0.020137 -0.021196 -P 10.24638 4.41219 4.41219 -0.0101 -0.001303 -0.001303 -P 4.41219 10.24638 4.41219 -0.001303 -0.0101 -0.001303 -P 4.41219 4.41219 10.24638 -0.001303 -0.001303 -0.0101 -P 16.09883 10.24734 10.24734 -0.001789 -0.00252 -0.00252 -P 10.24734 16.09883 10.24734 -0.00252 -0.001789 -0.00252 -P 10.24734 10.24734 16.09883 -0.00252 -0.00252 -0.001789 -P 16.1034 7.31713 7.31713 -0.000708 0.001403 0.001403 -P 13.17645 13.17645 4.3891 -0.002115 -0.002115 0.005554 -P 13.17645 4.3891 13.17645 -0.002115 0.005554 -0.002115 -P 7.31713 16.1034 7.31713 0.001403 -0.000708 0.001403 -P 7.31713 7.31713 16.1034 0.001403 0.001403 -0.000708 -P 4.3891 13.17645 13.17645 0.005554 -0.002115 -0.002115 -P 10.24618 7.32253 1.4685 -0.004199 0.002493 0.000533 -P 7.32253 10.24618 1.4685 0.002493 -0.004199 0.000533 -P 10.24618 1.4685 7.32253 -0.004199 0.000533 0.002493 -P 7.32253 1.4685 10.24618 0.002493 0.000533 -0.004199 -P 1.4685 10.24618 7.32253 0.000533 -0.004199 0.002493 -P 1.4685 7.32253 10.24618 0.000533 0.002493 -0.004199 -P 4.40126 4.40126 4.40126 0.005067 0.005067 0.005067 -P 16.10316 13.17646 7.32236 0.000814 -0.00498 -0.000612 -P 13.17646 16.10316 7.32236 -0.00498 0.000814 -0.000612 -P 16.10316 7.32236 13.17646 0.000814 -0.000612 -0.00498 -P 13.17646 7.32236 16.10316 -0.00498 -0.000612 0.000814 -P 7.32236 16.10316 13.17646 -0.000612 0.000814 -0.00498 -P 7.32236 13.17646 16.10316 -0.000612 -0.00498 0.000814 -P 16.10027 10.24587 4.39349 -0.008355 -0.001233 0.008118 -P 16.10027 4.39349 10.24587 -0.008355 0.008118 -0.001233 -P 10.24587 16.10027 4.39349 -0.001233 -0.008355 0.008118 -P 10.24587 4.39349 16.10027 -0.001233 0.008118 -0.008355 -P 4.39349 16.10027 10.24587 0.008118 -0.008355 -0.001233 -P 4.39349 10.24587 16.10027 0.008118 -0.001233 -0.008355 -P 13.17222 10.24664 1.46614 -0.003709 -0.001634 0.000286 -P 10.24664 13.17222 1.46614 -0.001634 -0.003709 0.000286 -P 13.17222 1.46614 10.24664 -0.003709 0.000286 -0.001634 -P 10.24664 1.46614 13.17222 -0.001634 0.000286 -0.003709 -P 1.46614 13.17222 10.24664 0.000286 -0.003709 -0.001634 -P 1.46614 10.24664 13.17222 0.000286 -0.001634 -0.003709 -P 7.32192 4.40029 1.47506 -0.00772 0.006729 0.002471 -P 7.32192 1.47506 4.40029 -0.00772 0.002471 0.006729 -P 4.40029 7.32192 1.47506 0.006729 -0.00772 0.002471 -P 4.40029 1.47506 7.32192 0.006729 0.002471 -0.00772 -P 1.47506 7.32192 4.40029 0.002471 -0.00772 0.006729 -P 1.47506 4.40029 7.32192 0.002471 0.006729 -0.00772 -P 16.07788 13.15752 13.15752 -0.001606 -0.006453 -0.006453 -P 13.15752 16.07788 13.15752 -0.006453 -0.001606 -0.006453 -P 13.15752 13.15752 16.07788 -0.006453 -0.006453 -0.001606 -P 16.10116 4.39285 4.39285 0.004431 0.004917 0.004917 -P 4.39285 16.10116 4.39285 0.004917 0.004431 0.004917 -P 4.39285 4.39285 16.10116 0.004917 0.004917 0.004431 -P 13.17241 4.38997 1.46307 0.000932 0.008346 -0.001558 -P 13.17241 1.46307 4.38997 0.000932 -0.001558 0.008346 -P 4.38997 13.17241 1.46307 0.008346 0.000932 -0.001558 -P 1.46307 13.17241 4.38997 -0.001558 0.000932 0.008346 -P 4.38997 1.46307 13.17241 0.008346 -0.001558 0.000932 -P 1.46307 4.38997 13.17241 -0.001558 0.008346 0.000932 -P 16.07386 16.07386 10.23598 0.004147 0.004147 -0.009441 -P 16.07386 10.23598 16.07386 0.004147 -0.009441 0.004147 -P 10.23598 16.07386 16.07386 -0.009441 0.004147 0.004147 -P 16.10271 7.31961 1.46969 -0.004889 0.000661 0.005946 -P 16.10271 1.46969 7.31961 -0.004889 0.005946 0.000661 -P 7.31961 16.10271 1.46969 0.000661 -0.004889 0.005946 -P 1.46969 16.10271 7.31961 0.005946 -0.004889 0.000661 -P 7.31961 1.46969 16.10271 0.000661 0.005946 -0.004889 -P 1.46969 7.31961 16.10271 0.005946 0.000661 -0.004889 -P 10.24212 1.46472 1.46472 -0.0111 0.000988 0.000988 -P 1.46472 10.24212 1.46472 0.000988 -0.0111 0.000988 -P 1.46472 1.46472 10.24212 0.000988 0.000988 -0.0111 -P 16.10023 16.10023 4.38862 -0.002879 -0.002879 0.005662 -P 16.10023 4.38862 16.10023 -0.002879 0.005662 -0.002879 -P 16.09448 13.16739 1.45619 -0.004759 -0.002587 0.000938 -P 4.38862 16.10023 16.10023 0.005662 -0.002879 -0.002879 -P 13.16739 16.09448 1.45619 -0.002587 -0.004759 0.000938 -P 16.09448 1.45619 13.16739 -0.004759 0.000938 -0.002587 -P 13.16739 1.45619 16.09448 -0.002587 0.000938 -0.004759 -P 1.45619 16.09448 13.16739 0.000938 -0.004759 -0.002587 -P 1.45619 13.16739 16.09448 0.000938 -0.002587 -0.004759 -P 4.39358 1.46889 1.46889 -1.0e-5 0.00142 0.00142 -P 1.46889 4.39358 1.46889 0.00142 -1.0e-5 0.00142 -P 1.46889 1.46889 4.39358 0.00142 0.00142 -1.0e-5 -P 16.09332 16.09332 16.09332 -0.003713 -0.003713 -0.003713 -P 16.09861 1.4638 1.4638 0.001003 -0.002412 -0.002412 -P 1.4638 16.09861 1.4638 -0.002412 0.001003 -0.002412 -P 1.4638 1.4638 16.09861 -0.002412 -0.002412 0.001003 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-875.10397479 stress="39.43217 -0.89043 -0.89043 -0.89043 38.38671 -0.54476 -0.89043 -0.54476 38.38671" pbc="T T T" -In 8.01894 8.01894 8.01894 -2.250514 -2.247623 -2.247623 -In 10.04194 10.04194 10.04194 -1.934181 -1.945587 -1.945587 -In 10.10122 7.39955 7.39955 5.794081 -0.718489 -0.718489 -In 7.39955 10.10122 7.39955 -0.699488 5.773483 -0.709848 -In 7.39955 7.39955 10.10122 -0.699488 -0.709848 5.773483 -In 11.62634 11.62634 8.90973 0.23557 0.219324 0.138037 -In 11.62634 8.90973 11.62634 0.23557 0.138037 0.219324 -In 8.90973 11.62634 11.62634 0.140602 0.205221 0.205221 -In 11.6761 8.84924 5.90865 -0.219328 -0.703782 0.339541 -In 11.6761 5.90865 8.84924 -0.219328 0.339541 -0.703782 -In 8.84924 11.6761 5.90865 -0.696046 -0.242687 0.358252 -In 8.84924 5.90865 11.6761 -0.696046 0.358252 -0.242687 -In 5.90865 11.6761 8.84924 0.338838 -0.253692 -0.685987 -In 5.90865 8.84924 11.6761 0.338838 -0.685987 -0.253692 -In 8.77827 5.83373 5.83373 0.321146 -0.026372 -0.026372 -In 5.83373 8.77827 5.83373 -0.035769 0.337915 -0.014088 -In 5.83373 5.83373 8.77827 -0.035769 -0.014088 0.337915 -In 13.15617 10.27904 7.3632 0.00052 0.333432 0.182741 -In 13.15617 7.3632 10.27904 0.00052 0.182741 0.333432 -In 10.27904 13.15617 7.3632 0.242795 0.030982 0.18218 -In 10.27904 7.3632 13.15617 0.242795 0.18218 0.030982 -In 7.3632 13.15617 10.27904 0.162149 0.0241 0.260036 -In 7.3632 10.27904 13.15617 0.162149 0.260036 0.0241 -In 10.23868 10.23868 4.37156 -0.070944 -0.082283 -0.466154 -In 10.23868 4.37156 10.23868 -0.070944 -0.466154 -0.082283 -In 4.37156 10.23868 10.23868 -0.447374 -0.068321 -0.068321 -In 7.30961 7.30961 4.37995 -0.059961 -0.068306 -0.109299 -In 7.30961 4.37995 7.30961 -0.059961 -0.109299 -0.068306 -In 4.37995 7.30961 7.30961 -0.177473 -0.059072 -0.059072 -In 14.62556 8.77932 8.77932 0.182333 -0.030137 -0.030137 -In 8.77932 14.62556 8.77932 -0.01633 0.232011 -0.020657 -In 8.77932 8.77932 14.62556 -0.01633 -0.020657 0.232011 -In 8.76717 8.76717 2.91589 0.007918 -0.010132 0.040115 -In 8.76717 2.91589 8.76717 0.007918 0.040115 -0.010132 -In 2.91589 8.76717 8.76717 0.170575 0.049928 0.049928 -In 13.15967 13.15967 10.24831 -0.056995 -0.050234 -0.280837 -In 13.15967 10.24831 13.15967 -0.056995 -0.280837 -0.050234 -In 10.24831 13.15967 13.15967 -0.31403 -0.046255 -0.046255 -In 13.11945 7.33105 4.44192 -0.072077 0.220401 -0.04871 -In 13.11945 4.44192 7.33105 -0.072077 -0.04871 0.220401 -In 7.33105 13.11945 4.44192 0.295286 -0.005023 -0.09198 -In 4.44192 13.11945 7.33105 -0.087426 0.005395 0.295603 -In 7.33105 4.44192 13.11945 0.295286 -0.09198 -0.005023 -In 4.44192 7.33105 13.11945 -0.087426 0.295603 0.005395 -In 10.2506 4.37813 4.37813 -0.010049 -0.086568 -0.086568 -In 4.37813 10.2506 4.37813 -0.11618 -0.023581 -0.123252 -In 4.37813 4.37813 10.2506 -0.11618 -0.123252 -0.023581 -In 14.62964 11.71702 11.71702 0.964955 0.966914 0.966914 -In 11.71702 14.62964 11.71702 0.965375 1.010672 0.960908 -In 11.71702 11.71702 14.62964 0.965375 0.960908 1.010672 -In 14.62244 11.70618 5.8695 0.15632 0.047267 -0.087 -In 11.70618 14.62244 5.8695 -1.022478 1.233 -0.979955 -In 14.62244 5.8695 11.70618 0.15632 -0.087 0.047267 -In 11.70618 5.8695 14.62244 -1.022478 -0.979955 1.233 -In 5.8695 14.62244 11.70618 -0.992049 1.223157 -0.972632 -In 5.8695 11.70618 14.62244 -0.992049 -0.972632 1.223157 -In 14.62273 5.86396 5.86396 0.818234 -1.049235 -1.049235 -In 11.71341 11.71341 2.92289 -0.067712 -0.062121 -2.088057 -In 11.71341 2.92289 11.71341 -0.067712 -2.088057 -0.062121 -In 5.86396 14.62273 5.86396 -1.075325 0.839614 -1.070496 -In 5.86396 5.86396 14.62273 -1.075325 -1.070496 0.839614 -In 2.92289 11.71341 11.71341 -2.048653 -0.067233 -0.067233 -In 11.70561 5.8607 2.92971 1.143146 -0.883252 -0.859879 -In 11.70561 2.92971 5.8607 1.143146 -0.859879 -0.883252 -In 5.8607 11.70561 2.92971 -0.946017 1.123506 -0.814994 -In 2.92971 11.70561 5.8607 -0.813837 1.110428 -0.944332 -In 5.8607 2.92971 11.70561 -0.946017 -0.814994 1.123506 -In 2.92971 5.8607 11.70561 -0.813837 -0.944332 1.110428 -In 5.84866 5.84866 2.91622 0.004491 -0.010514 -2.08626 -In 5.84866 2.91622 5.84866 0.004491 -2.08626 -0.010514 -In 2.91622 5.84866 5.84866 -2.073568 -0.050733 -0.050733 -In 16.08906 10.24675 10.24675 2.013547 -0.007557 -0.007557 -In 10.24675 16.08906 10.24675 0.00165 1.994326 -0.003904 -In 10.24675 10.24675 16.08906 0.00165 -0.003904 1.994326 -In 16.09748 7.31997 7.31997 2.100825 0.031279 0.031279 -In 13.17053 13.17053 4.39477 0.990022 0.957819 -0.939943 -In 13.17053 4.39477 13.17053 0.990022 -0.939943 0.957819 -In 7.31997 16.09748 7.31997 0.003976 1.713786 0.008575 -In 7.31997 7.31997 16.09748 0.003976 0.008575 1.713786 -In 4.39477 13.17053 13.17053 -1.054866 0.960202 0.960202 -In 10.24582 7.31762 1.45897 0.111384 0.102918 -1.815085 -In 7.31762 10.24582 1.45897 0.11059 0.111121 -1.805399 -In 10.24582 1.45897 7.31762 0.111384 -1.815085 0.102918 -In 7.31762 1.45897 10.24582 0.11059 -1.805399 0.111121 -In 1.45897 10.24582 7.31762 -1.870732 -0.034749 0.072875 -In 1.45897 7.31762 10.24582 -1.870732 0.072875 -0.034749 -In 4.38811 4.38811 4.38811 -1.023268 -0.991391 -0.991391 -In 14.61956 14.61956 8.78693 0.98169 1.081143 0.992807 -In 14.61956 8.78693 14.61956 0.98169 0.992807 1.081143 -In 8.78693 14.61956 14.61956 0.949684 1.068747 1.068747 -In 14.60846 8.77996 2.95398 -0.180178 -0.186571 -1.861639 -In 14.60846 2.95398 8.77996 -0.180178 -1.861639 -0.186571 -In 8.77996 14.60846 2.95398 0.631992 0.740799 -0.750846 -In 8.77996 2.95398 14.60846 0.631992 -0.750846 0.740799 -In 2.95398 14.60846 8.77996 -0.742327 0.7368 0.625082 -In 2.95398 8.77996 14.60846 -0.742327 0.625082 0.7368 -In 8.77497 2.92012 2.92012 -0.822159 -0.78403 -0.78403 -In 2.92012 8.77497 2.92012 -0.801023 -0.810418 -0.73977 -In 2.92012 2.92012 8.77497 -0.801023 -0.73977 -0.810418 -In 16.09573 13.171 7.3207 1.96174 -0.145868 0.131282 -In 13.171 16.09573 7.3207 -0.039865 1.964801 0.194096 -In 16.09573 7.3207 13.171 1.96174 0.131282 -0.145868 -In 13.171 7.3207 16.09573 -0.039865 0.194096 1.964801 -In 7.3207 16.09573 13.171 0.210022 1.942628 -0.058999 -In 7.3207 13.171 16.09573 0.210022 -0.058999 1.942628 -In 16.08772 10.24541 4.39893 1.91255 -0.04044 0.160286 -In 16.08772 4.39893 10.24541 1.91255 0.160286 -0.04044 -P 10.24541 16.08772 4.39893 -0.265006 1.499362 0.145397 -P 10.24541 4.39893 16.08772 -0.265006 0.145397 1.499362 -P 4.39893 16.08772 10.24541 0.100615 1.519556 -0.290162 -P 4.39893 10.24541 16.08772 0.100615 -0.290162 1.519556 -P 13.16944 10.2413 1.46497 -0.284174 -0.304488 -1.705331 -P 10.2413 13.16944 1.46497 -0.199754 -0.254998 -1.658278 -P 13.16944 1.46497 10.2413 -0.284174 -1.705331 -0.304488 -P 10.2413 1.46497 13.16944 -0.199754 -1.658278 -0.254998 -P 1.46497 13.16944 10.2413 -1.659305 -0.247098 -0.184596 -P 1.46497 10.2413 13.16944 -1.659305 -0.184596 -0.247098 -P 7.31659 4.38769 1.45716 0.206945 0.142258 -1.679005 -P 7.31659 1.45716 4.38769 0.206945 -1.679005 0.142258 -P 4.38769 7.31659 1.45716 0.130524 0.199594 -1.70503 -P 4.38769 1.45716 7.31659 0.130524 -1.70503 0.199594 -P 1.45716 7.31659 4.38769 -1.659054 0.191542 0.257764 -P 1.45716 4.38769 7.31659 -1.659054 0.257764 0.191542 -P 17.55455 11.70473 8.78553 0.947802 0.937722 0.780814 -P 17.55455 8.78553 11.70473 0.947802 0.780814 0.937722 -P 11.70473 17.55455 8.78553 0.903001 0.854467 0.836546 -P 8.78553 17.55455 11.70473 0.786586 0.921643 0.944356 -P 11.70473 8.78553 17.55455 0.903001 0.836546 0.854467 -P 8.78553 11.70473 17.55455 0.786586 0.944356 0.921643 -P 17.55753 8.78185 5.85337 0.848174 -0.823723 -1.026891 -P 17.55753 5.85337 8.78185 0.848174 -1.026891 -0.823723 -P 8.78185 17.55753 5.85337 0.022563 -0.012491 -1.873509 -P 5.85337 17.55753 8.78185 -1.854302 -0.002124 0.020395 -P 8.78185 5.85337 17.55753 0.022563 -1.873509 -0.012491 -P 5.85337 8.78185 17.55753 -1.854302 0.020395 -0.002124 -P 16.10655 13.17474 13.17474 0.778069 0.704443 0.704443 -P 13.17474 16.10655 13.17474 0.707821 0.786046 0.682882 -P 13.17474 13.17474 16.10655 0.707821 0.682882 0.786046 -P 16.08485 4.39603 4.39603 0.703498 -0.595178 -0.595178 -P 4.39603 16.08485 4.39603 -0.629959 0.652177 -0.559547 -P 4.39603 4.39603 16.08485 -0.629959 -0.559547 0.652177 -P 13.16868 4.3968 1.46551 0.797802 -0.532965 -0.791497 -P 13.16868 1.46551 4.3968 0.797802 -0.791497 -0.532965 -P 4.3968 13.16868 1.46551 -0.531345 0.718031 -0.76072 -P 1.46551 13.16868 4.3968 -0.859475 0.609346 -0.626828 -P 4.3968 1.46551 13.16868 -0.531345 -0.76072 0.718031 -P 1.46551 4.3968 13.16868 -0.859475 -0.626828 0.609346 -P 14.63605 14.63605 14.63605 -0.123374 -0.151249 -0.151249 -P 14.63369 14.63369 2.93019 0.569785 0.632826 -0.756056 -P 14.63369 2.93019 14.63369 0.569785 -0.756056 0.632826 -P 2.93019 14.63369 14.63369 -0.831808 0.6451 0.6451 -P 14.62992 2.92771 2.92771 -0.066748 0.104736 0.104736 -P 2.92771 14.62992 2.92771 0.077485 -0.010421 0.042604 -P 2.92771 2.92771 14.62992 0.077485 0.042604 -0.010421 -P 2.92542 2.92542 2.92542 -0.835544 -0.812747 -0.812747 -P 16.0924 16.0924 10.24061 0.794048 0.742399 0.638365 -P 16.0924 10.24061 16.0924 0.794048 0.638365 0.742399 -P 10.24061 16.0924 16.0924 0.627136 0.767623 0.767623 -P 16.08344 7.32397 1.47443 0.648982 -0.801585 -0.975341 -P 16.08344 1.47443 7.32397 0.648982 -0.975341 -0.801585 -P 7.32397 16.08344 1.47443 -0.778209 0.720634 -1.029197 -P 1.47443 16.08344 7.32397 -1.042627 0.724211 -0.730736 -P 7.32397 1.47443 16.08344 -0.778209 -1.029197 0.720634 -P 1.47443 7.32397 16.08344 -1.042627 -0.730736 0.724211 -P 10.24374 1.46061 1.46061 0.522338 -0.943283 -0.943283 -P 1.46061 10.24374 1.46061 -1.051271 0.644614 -0.776223 -P 1.46061 1.46061 10.24374 -1.051271 -0.776223 0.644614 -P 0.00219 14.63783 11.70578 -0.211434 -0.249825 -0.202029 -P 0.00219 11.70578 14.63783 -0.211434 -0.202029 -0.249825 -P 14.63783 0.00219 11.70578 -0.31993 -0.194623 -0.268791 -P 14.63783 11.70578 0.00219 -0.31993 -0.268791 -0.194623 -P 11.70578 0.00219 14.63783 -0.183953 -0.199072 -0.225824 -P 11.70578 14.63783 0.00219 -0.183953 -0.225824 -0.199072 -P 17.56025 14.63253 5.85809 1.196001 0.624322 -0.570609 -P 14.63253 17.56025 5.85809 0.676644 1.095541 -0.584801 -P 17.56025 5.85809 14.63253 1.196001 -0.570609 0.624322 -P 14.63253 5.85809 17.56025 0.676644 -0.584801 1.095541 -P 17.55901 11.70332 2.93268 1.123577 0.639283 -0.632703 -P 5.85809 17.56025 14.63253 -0.558177 1.181473 0.643146 -P 5.85809 14.63253 17.56025 -0.558177 0.643146 1.181473 -P 11.70332 17.55901 2.93268 -0.172397 0.225486 0.321747 -P 17.55901 2.93268 11.70332 1.123577 -0.632703 0.639283 -P 11.70332 2.93268 17.55901 -0.172397 0.321747 0.225486 -P 17.55242 5.85419 2.92601 -0.291389 0.230609 0.312117 -P 2.93268 17.55901 11.70332 0.343757 0.197429 -0.139277 -P 17.55242 2.92601 5.85419 -0.291389 0.312117 0.230609 -P 2.93268 11.70332 17.55901 0.343757 -0.139277 0.197429 -P 5.85419 17.55242 2.92601 0.196447 -0.27848 0.261585 -P 2.92601 17.55242 5.85419 0.286905 -0.264223 0.193523 -P 5.85419 2.92601 17.55242 0.196447 0.261585 -0.27848 -P 2.92601 5.85419 17.55242 0.286905 0.193523 -0.264223 -P 16.09844 16.09844 4.39393 -0.175303 -0.099294 0.199313 -P 16.09844 4.39393 16.09844 -0.175303 0.199313 -0.099294 -P 16.10014 13.1702 1.46805 0.008919 0.01387 0.282758 -P 4.39393 16.09844 16.09844 0.231269 -0.148529 -0.148529 -P 13.1702 16.10014 1.46805 0.168168 -0.122915 0.05385 -P 16.10014 1.46805 13.1702 0.008919 0.282758 0.01387 -P 13.1702 1.46805 16.10014 0.168168 0.05385 -0.122915 -P 1.46805 16.10014 13.1702 0.082607 -0.141311 0.202571 -P 1.46805 13.1702 16.10014 0.082607 0.202571 -0.141311 -P 4.39274 1.46201 1.46201 -0.237312 0.106735 0.106735 -P 1.46201 4.39274 1.46201 0.147438 -0.240609 0.118392 -P 1.46201 1.46201 4.39274 0.147438 0.118392 -0.240609 -P 17.55695 17.55695 8.78017 -0.0613 -0.050766 -0.022507 -P 17.55695 8.78017 17.55695 -0.0613 -0.022507 -0.050766 -P 8.78017 17.55695 17.55695 0.038016 -0.033803 -0.033803 -P 16.10021 16.10021 16.10021 0.035796 0.12131 0.12131 -P 16.09696 1.46543 1.46543 -0.042658 -0.105687 -0.105687 -P 1.46543 16.09696 1.46543 -0.099735 -0.089782 -0.064517 -P 1.46543 1.46543 16.09696 -0.099735 -0.064517 -0.089782 -P 0.00125 0.00125 14.63316 0.103077 0.029572 0.07247 -P 0.00125 14.63316 0.00125 0.103077 0.07247 0.029572 -P 14.63316 0.00125 0.00125 0.062858 0.016925 0.016925 -P 17.56068 17.56068 2.92759 0.121875 0.138045 -0.008958 -P 17.56068 2.92759 17.56068 0.121875 -0.008958 0.138045 -P 2.92759 17.56068 17.56068 0.047845 0.097424 0.097424 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-891.37371025 stress="29.63109 -1.61111 -1.61111 -1.61111 28.33704 -2.29651 -1.61111 -2.29651 28.33704" pbc="T T T" -In 7.91037 7.91051 7.91051 -0.626749 -0.649417 -0.649417 -In 9.94863 9.94808 9.94808 -1.477358 -1.5009 -1.5009 -In 10.38074 7.36489 7.36489 -1.377953 0.290605 0.290605 -In 7.36581 10.37974 7.36531 0.310169 -1.368629 0.314711 -In 7.36581 7.36531 10.37974 0.310169 0.314711 -1.368629 -In 11.63771 11.63692 8.91639 -0.37667 -0.344428 0.597631 -In 11.63771 8.91639 11.63692 -0.37667 0.597631 -0.344428 -In 8.91651 11.63624 11.63624 0.577029 -0.37703 -0.37703 -In 11.66552 8.81529 5.92503 0.685072 1.04116 -0.959614 -In 11.66552 5.92503 8.81529 0.685072 -0.959614 1.04116 -In 8.81566 11.66439 5.92593 1.042173 0.645231 -0.981957 -In 8.81566 5.92593 11.66439 1.042173 -0.981957 0.645231 -In 5.925 11.66386 8.81614 -0.982031 0.634293 1.032401 -In 5.925 8.81614 11.66386 -0.982031 1.032401 0.634293 -In 8.79376 5.83246 5.83246 0.467142 0.491489 0.491489 -In 5.832 8.79457 5.83305 0.472797 0.48208 0.499149 -In 5.832 5.83305 8.79457 0.472797 0.499149 0.48208 -In 13.1562 10.29513 7.37202 -0.017163 0.147534 -0.038727 -In 13.1562 7.37202 10.29513 -0.017163 -0.038727 0.147534 -In 10.29076 13.15766 7.37199 0.273678 0.12568 -0.14623 -In 10.29076 7.37199 13.15766 0.273678 -0.14623 0.12568 -In 7.37103 13.15733 10.29159 -0.166294 0.121612 0.284382 -In 7.37103 10.29159 13.15733 -0.166294 0.284382 0.121612 -In 10.23526 10.23471 4.34907 0.369778 0.364053 -0.169333 -In 10.23526 4.34907 10.23471 0.369778 -0.169333 0.364053 -In 4.34998 10.23538 10.23538 -0.138896 0.403556 0.403556 -In 7.30672 7.30631 4.37468 -0.377179 -0.36987 -0.221666 -In 7.30672 4.37468 7.30631 -0.377179 -0.221666 -0.36987 -In 4.37139 7.30676 7.30676 -0.27789 -0.400996 -0.400996 -In 14.63436 8.77786 8.77786 0.565565 -0.043381 -0.043381 -In 8.77853 14.63676 8.77832 0.030068 0.600445 0.03746 -In 8.77853 8.77832 14.63676 0.030068 0.03746 0.600445 -In 8.76755 8.76668 2.91783 -0.104612 -0.117589 -0.543274 -In 8.76755 2.91783 8.76668 -0.104612 -0.543274 -0.117589 -In 2.92412 8.76958 8.76958 -0.451705 -0.057247 -0.057247 -In 13.15692 13.15725 10.23476 0.118 0.129709 -0.012987 -In 13.15692 10.23476 13.15725 0.118 -0.012987 0.129709 -In 10.23316 13.15744 13.15744 -0.050956 0.139941 0.139941 -In 13.11597 7.34168 4.43957 0.219602 0.200794 -0.14828 -In 13.11597 4.43957 7.34168 0.219602 -0.14828 0.200794 -In 7.34529 13.11921 4.43748 0.280628 0.291451 -0.293254 -In 4.4377 13.11971 7.34531 -0.29765 0.289535 0.276252 -In 7.34529 4.43748 13.11921 0.280628 -0.293254 0.291451 -In 4.4377 7.34531 13.11971 -0.29765 0.276252 0.289535 -In 10.25011 4.37396 4.37396 -0.046452 -0.366858 -0.366858 -In 4.37253 10.24946 4.37219 -0.38285 -0.095852 -0.393842 -In 4.37253 4.37219 10.24946 -0.38285 -0.393842 -0.095852 -In 14.67619 11.76367 11.76367 0.896727 0.574318 0.574318 -In 11.7636 14.6784 11.76338 0.575411 0.917815 0.587722 -In 11.7636 11.76338 14.6784 0.575411 0.587722 0.917815 -In 14.62998 11.70846 5.86531 0.352565 0.202476 -0.202985 -In 11.65686 14.68192 5.82223 -0.337393 0.941978 -0.567135 -In 14.62998 5.86531 11.70846 0.352565 -0.202985 0.202476 -In 11.65686 5.82223 14.68192 -0.337393 -0.567135 0.941978 -In 5.82164 14.68145 11.65926 -0.587346 0.920915 -0.276137 -In 5.82164 11.65926 14.68145 -0.587346 -0.276137 0.920915 -In 14.6622 5.81334 5.81334 0.8033 -0.581597 -0.581597 -In 11.71015 11.71042 2.82216 0.12593 0.117279 -1.212009 -In 11.71015 2.82216 11.71042 0.12593 -1.212009 0.117279 -In 5.81209 14.66323 5.81232 -0.655059 0.762064 -0.662068 -In 5.81209 5.81232 14.66323 -0.655059 -0.662068 0.762064 -In 2.82406 11.71017 11.71017 -1.206843 0.099624 0.099624 -In 11.76076 5.81809 2.88823 0.697622 -0.537109 -0.928203 -In 11.76076 2.88823 5.81809 0.697622 -0.928203 -0.537109 -In 5.81506 11.75981 2.89039 -0.548223 0.695718 -0.865362 -In 2.89045 11.75918 5.81514 -0.888532 0.675113 -0.529405 -In 5.81506 2.89039 11.75981 -0.548223 -0.865362 0.695718 -In 2.89045 5.81514 11.75918 -0.888532 -0.529405 0.675113 -In 5.84888 5.84815 2.81558 -0.120871 -0.129786 -1.197062 -In 5.84888 2.81558 5.84815 -0.120871 -1.197062 -0.129786 -In 2.81619 5.84621 5.84621 -1.152305 -0.172699 -0.172699 -In 16.1862 10.24639 10.24639 1.034239 0.082015 0.082015 -In 10.24683 16.18528 10.24657 0.057116 1.020301 0.093794 -In 10.24683 10.24657 16.18528 0.057116 0.093794 1.020301 -In 16.19883 7.32147 7.32147 1.02995 -0.109665 -0.109665 -In 13.21829 13.21674 4.34942 0.335353 0.612931 -0.768169 -In 13.21829 4.34942 13.21674 0.335353 -0.768169 0.612931 -In 7.32016 16.18016 7.32038 -0.130412 0.958693 -0.133358 -In 7.32016 7.32038 16.18016 -0.130412 -0.133358 0.958693 -In 4.34388 13.21685 13.21685 -0.661841 0.475857 0.475857 -In 10.2512 7.32258 1.37141 0.077221 -0.121141 -0.89714 -In 7.32295 10.25118 1.37188 -0.120475 0.082526 -0.865733 -In 10.2512 1.37141 7.32258 0.077221 -0.89714 -0.121141 -In 7.32295 1.37188 10.25118 -0.120475 -0.865733 0.082526 -In 1.36872 10.24415 7.32113 -0.791032 0.064189 -0.082914 -In 1.36872 7.32113 10.24415 -0.791032 -0.082914 0.064189 -In 4.33874 4.34028 4.34028 -0.505349 -0.504181 -0.504181 -In 14.66692 14.67172 8.83483 0.774189 0.831008 0.290517 -In 14.66692 8.83483 14.67172 0.774189 0.290517 0.831008 -In 8.83275 14.67112 14.67112 0.257388 0.829332 0.829332 -In 14.59977 8.77096 2.86417 0.225208 0.075007 -1.098043 -In 14.59977 2.86417 8.77096 0.225208 -1.098043 0.075007 -In 8.81045 14.6442 2.91775 0.308705 0.569372 -0.619355 -In 8.81045 2.91775 14.6442 0.308705 -0.619355 0.569372 -In 2.91817 14.644 8.81012 -0.619497 0.565199 0.306738 -In 2.91817 8.81012 14.644 -0.619497 0.306738 0.565199 -In 8.73531 2.8823 2.8823 -0.406027 -0.566472 -0.566472 -In 2.88148 8.73588 2.88444 -0.588989 -0.396819 -0.52561 -In 2.88148 2.88444 8.73588 -0.588989 -0.52561 -0.396819 -In 16.19037 13.16396 7.32703 1.107009 0.181214 0.023371 -In 13.16907 16.19052 7.33007 0.138911 0.940356 -0.044358 -In 16.19037 7.32703 13.16396 1.107009 0.023371 0.181214 -In 13.16907 7.33007 16.19052 0.138911 -0.044358 0.940356 -In 7.33083 16.18945 13.16815 -0.020836 0.926843 0.133756 -In 7.33083 13.16815 16.18945 -0.020836 0.133756 0.926843 -In 16.17998 10.24346 4.40667 0.944498 -0.114482 -0.308314 -In 16.17998 4.40667 10.24346 0.944498 -0.308314 -0.114482 -P 10.23263 16.16005 4.40595 -0.478864 1.405596 -0.237874 -P 10.23263 4.40595 16.16005 -0.478864 -0.237874 1.405596 -P 4.40379 16.16102 10.23141 -0.274695 1.420854 -0.475699 -P 4.40379 10.23141 16.16102 -0.274695 -0.475699 1.420854 -P 13.15573 10.22661 1.3827 -0.200521 -0.264057 -1.492375 -P 10.23167 13.15714 1.38497 -0.271598 -0.052786 -1.347381 -P 13.15573 1.3827 10.22661 -0.200521 -1.492375 -0.264057 -P 10.23167 1.38497 13.15714 -0.271598 -1.347381 -0.052786 -P 1.38492 13.15752 10.2324 -1.337854 -0.037425 -0.268372 -P 1.38492 10.2324 13.15752 -1.337854 -0.268372 -0.037425 -P 7.32657 4.39455 1.37616 0.29805 -0.14005 -1.49262 -P 7.32657 1.37616 4.39455 0.29805 -1.49262 -0.14005 -P 4.39398 7.32622 1.37491 -0.154852 0.293473 -1.502879 -P 4.39398 1.37491 7.32622 -0.154852 -1.502879 0.293473 -P 1.37712 7.32583 4.40012 -1.370408 0.226359 0.034386 -P 1.37712 4.40012 7.32583 -1.370408 0.034386 0.226359 -P 0.039 11.74997 8.82319 0.893695 0.909565 0.86586 -P 0.039 8.82319 11.74997 0.893695 0.86586 0.909565 -P 11.7483 0.0345 8.82588 0.896042 0.810702 0.901168 -P 8.82347 0.03774 11.75029 0.886265 0.870047 0.937162 -P 11.7483 8.82588 0.0345 0.896042 0.901168 0.810702 -P 8.82347 11.75029 0.03774 0.886265 0.937162 0.870047 -P 0.03718 8.74211 5.80383 0.829921 -0.861956 -1.002513 -P 0.03718 5.80383 8.74211 0.829921 -1.002513 -0.861956 -P 8.78294 17.55693 5.76298 0.02267 -0.023952 -1.58209 -P 5.76391 17.55743 8.78283 -1.569886 -0.013627 0.019621 -P 8.78294 5.76298 17.55693 0.02267 -1.58209 -0.023952 -P 5.76391 8.78283 17.55743 -1.569886 0.019621 -0.013627 -P 16.14408 13.20872 13.20872 0.844202 0.684879 0.684879 -P 13.20889 16.14447 13.20768 0.692443 0.851235 0.665147 -P 13.20889 13.20768 16.14447 0.692443 0.665147 0.851235 -P 16.11879 4.36732 4.36732 0.845684 -0.57205 -0.57205 -P 4.36564 16.11631 4.36904 -0.628941 0.804032 -0.535543 -P 4.36564 4.36904 16.11631 -0.628941 -0.535543 0.804032 -P 13.20716 4.37108 1.42733 0.785386 -0.58031 -0.787206 -P 13.20716 1.42733 4.37108 0.785386 -0.787206 -0.58031 -P 4.37116 13.20332 1.42881 -0.588074 0.70248 -0.777666 -P 1.42405 13.19807 4.36656 -0.78317 0.644228 -0.669615 -P 4.37116 1.42881 13.20332 -0.588074 -0.777666 0.70248 -P 1.42405 4.36656 13.19807 -0.78317 -0.669615 0.644228 -P 14.6301 14.62875 14.62875 -0.054025 -0.062684 -0.062684 -P 14.66118 14.66422 2.89371 0.586483 0.683013 -0.835727 -P 14.66118 2.89371 14.66422 0.586483 -0.835727 0.683013 -P 2.89006 14.66481 14.66481 -0.957788 0.65767 0.65767 -P 14.6267 2.93276 2.93276 -0.014432 0.002086 0.002086 -P 2.93145 14.62942 2.92976 -0.055177 0.032474 -0.064457 -P 2.93145 2.92976 14.62942 -0.055177 -0.064457 0.032474 -P 2.88511 2.88621 2.88621 -0.870496 -0.855285 -0.855285 -P 16.13071 16.12822 10.27141 0.830199 0.770858 0.602991 -P 16.13071 10.27141 16.12822 0.830199 0.602991 0.770858 -P 10.27087 16.12943 16.12943 0.616998 0.809943 0.809943 -P 16.11475 7.2853 1.42738 0.559134 -0.651004 -0.806937 -P 16.11475 1.42738 7.2853 0.559134 -0.806937 -0.651004 -P 7.28643 16.11821 1.42478 -0.523352 0.546819 -0.749541 -P 1.42413 16.11838 7.28872 -0.785573 0.55437 -0.462861 -P 7.28643 1.42478 16.11821 -0.523352 -0.749541 0.546819 -P 1.42413 7.28872 16.11838 -0.785573 -0.462861 0.55437 -P 10.26894 1.4151 1.4151 0.233324 -0.759553 -0.759553 -P 1.40989 10.27484 1.42316 -0.793783 0.367119 -0.620109 -P 1.40989 1.42316 10.27484 -0.793783 -0.620109 0.367119 -P -0.00801 14.62578 11.69603 -0.241118 -0.190835 -0.115627 -P -0.00801 11.69603 14.62578 -0.241118 -0.115627 -0.190835 -P 14.62239 -0.0072 11.69281 -0.243753 -0.23074 -0.188965 -P 14.62239 11.69281 -0.0072 -0.243753 -0.188965 -0.23074 -P 11.69691 -0.00742 14.62693 -0.094213 -0.225309 -0.164338 -P 11.69691 14.62693 -0.00742 -0.094213 -0.164338 -0.225309 -P 0.05668 14.66265 5.83056 1.013498 0.542556 -0.431797 -P 14.66518 0.05183 5.82987 0.590142 0.909444 -0.44922 -P 0.05668 5.83056 14.66265 1.013498 -0.431797 0.542556 -P 14.66518 5.82987 0.05183 0.590142 -0.44922 0.909444 -P 0.05194 11.73416 2.90216 0.934911 0.516831 -0.543071 -P 5.83116 0.05598 14.66356 -0.422408 1.005328 0.564283 -P 5.83116 14.66356 0.05598 -0.422408 0.564283 1.005328 -P 11.695 0.00861 2.9482 -0.09714 0.206824 0.262668 -P 0.05194 2.90216 11.73416 0.934911 -0.543071 0.516831 -P 11.695 2.9482 0.00861 -0.09714 0.262668 0.206824 -P 17.53836 5.86531 2.94107 -0.332034 0.127257 0.276062 -P 2.94927 0.00726 11.6966 0.287903 0.196873 -0.058678 -P 17.53836 2.94107 5.86531 -0.332034 0.276062 0.127257 -P 2.94927 11.6966 0.00726 0.287903 -0.058678 0.196873 -P 5.86366 17.53898 2.93863 0.105061 -0.293022 0.215499 -P 2.93985 17.53967 5.86352 0.233291 -0.287508 0.087696 -P 5.86366 2.93863 17.53898 0.105061 0.215499 -0.293022 -P 2.93985 5.86352 17.53967 0.233291 0.087696 -0.287508 -P 16.08998 16.09365 4.40354 -0.03565 0.052565 0.085545 -P 16.08998 4.40354 16.09365 -0.03565 0.085545 0.052565 -P 16.10057 13.17087 1.48169 0.074314 0.077658 0.164758 -P 4.40508 16.09127 16.09127 0.133594 0.008965 0.008965 -P 13.17832 16.09421 1.47064 0.206072 -0.063731 0.005509 -P 16.10057 1.48169 13.17087 0.074314 0.164758 0.077658 -P 13.17832 1.47064 16.09421 0.206072 0.005509 -0.063731 -P 1.47203 16.09333 13.17998 0.034436 -0.095212 0.249047 -P 1.47203 13.17998 16.09333 0.034436 0.249047 -0.095212 -P 4.38129 1.46716 1.46716 -0.286546 0.043654 0.043654 -P 1.46913 4.38113 1.46773 0.102955 -0.295882 0.05934 -P 1.46913 1.46773 4.38113 0.102955 0.05934 -0.295882 -P 17.55399 17.5545 8.77909 -0.078472 -0.065498 -0.012734 -P 17.55399 8.77909 17.5545 -0.078472 -0.012734 -0.065498 -P 8.78201 17.55532 17.55532 0.047204 -0.04528 -0.04528 -P 16.10193 16.10606 16.10606 0.039739 0.132711 0.132711 -P 16.0949 1.46033 1.46033 -0.063453 -0.091372 -0.091372 -P 1.46062 16.09263 1.46232 -0.073526 -0.119123 -0.04519 -P 1.46062 1.46232 16.09263 -0.073526 -0.04519 -0.119123 -P 0.00622 0.00267 14.63666 0.102224 0.066825 0.062236 -P 0.00622 14.63666 0.00267 0.102224 0.062236 0.066825 -P 14.6362 0.00206 0.00206 0.06956 0.009671 0.009671 -P 0.00529 0.00607 2.92716 0.078569 0.107294 0.056289 -P 0.00529 2.92716 0.00607 0.078569 0.056289 0.107294 -P 2.9299 0.00411 0.00411 0.131028 0.051285 0.051285 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91879129 stress="-9.87562 0.0 0.0 0.0 -9.87562 0.0 0.0 0.0 -9.87562" pbc="T T T" -In 11.68858 11.68858 8.77618 0.003886 0.003886 0.001056 -In 11.68858 8.77618 11.68858 0.003886 0.001056 0.003886 -In 8.77618 11.68858 11.68858 0.001056 0.003886 0.003886 -In 11.68858 8.7851 5.87269 0.003886 -0.001056 -0.003886 -In 11.68858 5.87269 8.7851 0.003886 -0.003886 -0.001056 -In 8.7851 11.68858 5.87269 -0.001056 0.003886 -0.003886 -In 8.7851 5.87269 11.68858 -0.001056 -0.003886 0.003886 -In 5.87269 11.68858 8.7851 -0.003886 0.003886 -0.001056 -In 5.87269 8.7851 11.68858 -0.003886 -0.001056 0.003886 -In 8.77618 5.87269 5.87269 0.001056 -0.003886 -0.003886 -In 5.87269 8.77618 5.87269 -0.003886 0.001056 -0.003886 -In 5.87269 5.87269 8.77618 -0.003886 -0.003886 0.001056 -In 14.63849 8.78064 8.78064 0.004169 0.0 -0.0 -In 8.78064 14.63849 8.78064 -0.0 0.004169 -0.0 -In 8.78064 8.78064 14.63849 -0.0 0.0 0.004169 -In 8.78064 8.78064 2.92278 -0.0 0.0 -0.004169 -In 8.78064 2.92278 8.78064 -0.0 -0.004169 -0.0 -In 2.92278 8.78064 8.78064 -0.004169 0.0 -0.0 -In 14.62933 11.70686 11.70686 0.005522 0.000495 0.000495 -In 11.70686 14.62933 11.70686 0.000495 0.005522 0.000495 -In 11.70686 11.70686 14.62933 0.000495 0.000495 0.005522 -In 14.63371 11.70725 5.85402 0.000861 0.001075 -0.001075 -In 11.70725 14.63371 5.85402 0.001075 0.000861 -0.001075 -In 14.63371 5.85402 11.70725 0.000861 -0.001075 0.001075 -In 11.70725 5.85402 14.63371 0.001075 -0.001075 0.000861 -In 5.85402 14.63371 11.70725 -0.001075 0.000861 0.001075 -In 5.85402 11.70725 14.63371 -0.001075 0.001075 0.000861 -In 14.62933 5.85441 5.85441 0.005522 -0.000495 -0.000495 -In 11.70725 11.70725 2.92757 0.001075 0.001075 -0.000861 -In 11.70725 2.92757 11.70725 0.001075 -0.000861 0.001075 -In 5.85441 14.62933 5.85441 -0.000495 0.005522 -0.000495 -In 5.85441 5.85441 14.62933 -0.000495 -0.000495 0.005522 -In 2.92757 11.70725 11.70725 -0.000861 0.001075 0.001075 -In 11.70686 5.85441 2.93194 0.000495 -0.000495 -0.005522 -In 11.70686 2.93194 5.85441 0.000495 -0.005522 -0.000495 -In 5.85441 11.70686 2.93194 -0.000495 0.000495 -0.005522 -In 2.93194 11.70686 5.85441 -0.005522 0.000495 -0.000495 -In 5.85441 2.93194 11.70686 -0.000495 -0.005522 0.000495 -In 2.93194 5.85441 11.70686 -0.005522 -0.000495 0.000495 -In 5.85402 5.85402 2.92757 -0.001075 -0.001075 -0.000861 -In 5.85402 2.92757 5.85402 -0.001075 -0.000861 -0.001075 -In 2.92757 5.85402 5.85402 -0.000861 -0.001075 -0.001075 -In 14.62924 14.62924 8.78221 -0.002397 -0.002397 0.000208 -In 14.62924 8.78221 14.62924 -0.002397 0.000208 -0.002397 -In 8.78221 14.62924 14.62924 0.000208 -0.002397 -0.002397 -In 14.62924 8.77906 2.93203 -0.002397 -0.000208 0.002397 -In 14.62924 2.93203 8.77906 -0.002397 0.002397 -0.000208 -In 8.77906 14.62924 2.93203 -0.000208 -0.002397 0.002397 -In 8.77906 2.93203 14.62924 -0.000208 0.002397 -0.002397 -In 2.93203 14.62924 8.77906 0.002397 -0.002397 -0.000208 -In 2.93203 8.77906 14.62924 0.002397 -0.000208 -0.002397 -In 8.78221 2.93203 2.93203 0.000208 0.002397 0.002397 -In 2.93203 8.78221 2.93203 0.002397 0.000208 0.002397 -In 2.93203 2.93203 8.78221 0.002397 0.002397 0.000208 -In 0.0 11.70741 8.78064 -0.0 -0.000592 -0.0 -In 0.0 8.78064 11.70741 -0.0 0.0 -0.000592 -In 11.70741 0.0 8.78064 -0.000592 0.0 -0.0 -In 8.78064 0.0 11.70741 -0.0 0.0 -0.000592 -In 11.70741 8.78064 0.0 -0.000592 0.0 -0.0 -In 8.78064 11.70741 0.0 -0.0 -0.000592 -0.0 -In 0.0 8.78064 5.85387 -0.0 0.0 0.000592 -In 0.0 5.85387 8.78064 -0.0 0.000592 -0.0 -In 8.78064 0.0 5.85387 -0.0 0.0 0.000592 -In 5.85387 0.0 8.78064 0.000592 0.0 -0.0 -In 8.78064 5.85387 0.0 -0.0 0.000592 -0.0 -In 5.85387 8.78064 0.0 0.000592 0.0 -0.0 -In 14.63384 14.63384 14.63384 0.001287 0.001287 0.001287 -In 14.63477 14.63477 2.9265 -0.000416 -0.000416 0.000416 -In 14.63477 2.9265 14.63477 -0.000416 0.000416 -0.000416 -In 2.9265 14.63477 14.63477 0.000416 -0.000416 -0.000416 -In 14.63384 2.92744 2.92744 0.001287 -0.001287 -0.001287 -In 2.92744 14.63384 2.92744 -0.001287 0.001287 -0.001287 -In 2.92744 2.92744 14.63384 -0.001287 -0.001287 0.001287 -In 2.9265 2.9265 2.9265 0.000416 0.000416 0.000416 -In 17.56083 14.63387 11.70714 0.000654 -0.000227 -0.000183 -In 17.56083 11.70714 14.63387 0.000654 -0.000183 -0.000227 -In 14.63387 17.56083 11.70714 -0.000227 0.000654 -0.000183 -In 14.63387 11.70714 17.56083 -0.000227 -0.000183 0.000654 -In 11.70714 17.56083 14.63387 -0.000183 0.000654 -0.000227 -In 11.70714 14.63387 17.56083 -0.000183 -0.000227 0.000654 -In 0.00044 14.63387 5.85413 -0.000654 -0.000227 0.000183 -In 14.63387 0.00044 5.85413 -0.000227 -0.000654 0.000183 -In 0.00044 5.85413 14.63387 -0.000654 0.000183 -0.000227 -In 14.63387 5.85413 0.00044 -0.000227 0.000183 -0.000654 -In 0.00044 11.70714 2.92741 -0.000654 -0.000183 0.000227 -In 5.85413 0.00044 14.63387 0.000183 -0.000654 -0.000227 -In 5.85413 14.63387 0.00044 0.000183 -0.000227 -0.000654 -In 11.70714 0.00044 2.92741 -0.000183 -0.000654 0.000227 -In 0.00044 2.92741 11.70714 -0.000654 0.000227 -0.000183 -In 11.70714 2.92741 0.00044 -0.000183 0.000227 -0.000654 -In 17.56083 5.85413 2.92741 0.000654 0.000183 0.000227 -In 2.92741 0.00044 11.70714 0.000227 -0.000654 -0.000183 -In 17.56083 2.92741 5.85413 0.000654 0.000227 0.000183 -In 2.92741 11.70714 0.00044 0.000227 -0.000183 -0.000654 -In 5.85413 17.56083 2.92741 0.000183 0.000654 0.000227 -In 2.92741 17.56083 5.85413 0.000227 0.000654 0.000183 -In 5.85413 2.92741 17.56083 0.000183 0.000227 0.000654 -In 2.92741 5.85413 17.56083 0.000227 0.000183 0.000654 -In 0.0 0.0 8.78064 -0.0 0.0 -0.0 -In 0.0 8.78064 0.0 -0.0 0.0 -0.0 -In 8.78064 0.0 0.0 -0.0 0.0 -0.0 -In 0.0 0.0 14.63425 -0.0 0.0 0.001104 -In 0.0 14.63425 0.0 -0.0 0.001104 -0.0 -In 14.63425 0.0 0.0 0.001104 0.0 -0.0 -In 0.0 0.0 2.92702 -0.0 0.0 -0.001104 -In 0.0 2.92702 0.0 -0.0 -0.001104 -0.0 -In 2.92702 0.0 0.0 -0.001104 0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 -P 10.18006 10.18006 10.18006 -0.014631 -0.014631 -0.014631 -P 10.18006 7.38122 7.38122 -0.014631 0.014631 0.014631 -P 7.38122 10.18006 7.38122 0.014631 -0.014631 0.014631 -P 7.38122 7.38122 10.18006 0.014631 0.014631 -0.014631 -P 13.17069 10.24142 7.31986 0.002401 -0.000886 0.000886 -P 13.17069 7.31986 10.24142 0.002401 0.000886 -0.000886 -P 10.24142 13.17069 7.31986 -0.000886 0.002401 0.000886 -P 10.24142 7.31986 13.17069 -0.000886 0.000886 0.002401 -P 7.31986 13.17069 10.24142 0.000886 0.002401 -0.000886 -P 7.31986 10.24142 13.17069 0.000886 -0.000886 0.002401 -P 10.24142 10.24142 4.39058 -0.000886 -0.000886 -0.002401 -P 10.24142 4.39058 10.24142 -0.000886 -0.002401 -0.000886 -P 4.39058 10.24142 10.24142 -0.002401 -0.000886 -0.000886 -P 7.31986 7.31986 4.39058 0.000886 0.000886 -0.002401 -P 7.31986 4.39058 7.31986 0.000886 -0.002401 0.000886 -P 4.39058 7.31986 7.31986 -0.002401 0.000886 0.000886 -P 13.15853 13.15853 10.24007 -0.010033 -0.010033 -0.002878 -P 13.15853 10.24007 13.15853 -0.010033 -0.002878 -0.010033 -P 10.24007 13.15853 13.15853 -0.002878 -0.010033 -0.010033 -P 13.15853 7.3212 4.40274 -0.010033 0.002878 0.010033 -P 13.15853 4.40274 7.3212 -0.010033 0.010033 0.002878 -P 7.3212 13.15853 4.40274 0.002878 -0.010033 0.010033 -P 4.40274 13.15853 7.3212 0.010033 -0.010033 0.002878 -P 7.3212 4.40274 13.15853 0.002878 0.010033 -0.010033 -P 4.40274 7.3212 13.15853 0.010033 0.002878 -0.010033 -P 10.24007 4.40274 4.40274 -0.002878 0.010033 0.010033 -P 4.40274 10.24007 4.40274 0.010033 -0.002878 0.010033 -P 4.40274 4.40274 10.24007 0.010033 0.010033 -0.002878 -P 16.09787 10.24513 10.24513 -0.00084 0.000524 0.000524 -P 10.24513 16.09787 10.24513 0.000524 -0.00084 0.000524 -P 10.24513 10.24513 16.09787 0.000524 0.000524 -0.00084 -P 16.09787 7.31614 7.31614 -0.00084 -0.000524 -0.000524 -P 13.17065 13.17065 4.39062 -0.001523 -0.001523 0.001523 -P 13.17065 4.39062 13.17065 -0.001523 0.001523 -0.001523 -P 7.31614 16.09787 7.31614 -0.000524 -0.00084 -0.000524 -P 7.31614 7.31614 16.09787 -0.000524 -0.000524 -0.00084 -P 4.39062 13.17065 13.17065 0.001523 -0.001523 -0.001523 -P 10.24513 7.31614 1.46341 0.000524 -0.000524 0.00084 -P 7.31614 10.24513 1.46341 -0.000524 0.000524 0.00084 -P 10.24513 1.46341 7.31614 0.000524 0.00084 -0.000524 -P 7.31614 1.46341 10.24513 -0.000524 0.00084 0.000524 -P 1.46341 10.24513 7.31614 0.00084 0.000524 -0.000524 -P 1.46341 7.31614 10.24513 0.00084 -0.000524 0.000524 -P 4.39062 4.39062 4.39062 0.001523 0.001523 0.001523 -P 16.09694 13.17019 7.31763 -0.001403 -0.000401 3.1e-5 -P 13.17019 16.09694 7.31763 -0.000401 -0.001403 3.1e-5 -P 16.09694 7.31763 13.17019 -0.001403 3.1e-5 -0.000401 -P 13.17019 7.31763 16.09694 -0.000401 3.1e-5 -0.001403 -P 7.31763 16.09694 13.17019 3.1e-5 -0.001403 -0.000401 -P 7.31763 13.17019 16.09694 3.1e-5 -0.000401 -0.001403 -P 16.09694 10.24365 4.39108 -0.001403 -3.1e-5 0.000401 -P 16.09694 4.39108 10.24365 -0.001403 0.000401 -3.1e-5 -P 10.24365 16.09694 4.39108 -3.1e-5 -0.001403 0.000401 -P 10.24365 4.39108 16.09694 -3.1e-5 0.000401 -0.001403 -P 4.39108 16.09694 10.24365 0.000401 -0.001403 -3.1e-5 -P 4.39108 10.24365 16.09694 0.000401 -3.1e-5 -0.001403 -P 13.17019 10.24365 1.46434 -0.000401 -3.1e-5 0.001403 -P 10.24365 13.17019 1.46434 -3.1e-5 -0.000401 0.001403 -P 13.17019 1.46434 10.24365 -0.000401 0.001403 -3.1e-5 -P 10.24365 1.46434 13.17019 -3.1e-5 0.001403 -0.000401 -P 1.46434 13.17019 10.24365 0.001403 -0.000401 -3.1e-5 -P 1.46434 10.24365 13.17019 0.001403 -3.1e-5 -0.000401 -P 7.31763 4.39108 1.46434 3.1e-5 0.000401 0.001403 -P 7.31763 1.46434 4.39108 3.1e-5 0.001403 0.000401 -P 4.39108 7.31763 1.46434 0.000401 3.1e-5 0.001403 -P 4.39108 1.46434 7.31763 0.000401 0.001403 3.1e-5 -P 1.46434 7.31763 4.39108 0.001403 3.1e-5 0.000401 -P 1.46434 4.39108 7.31763 0.001403 0.000401 3.1e-5 -P 16.09649 13.1698 13.1698 -0.004986 -0.004793 -0.004793 -P 13.1698 16.09649 13.1698 -0.004793 -0.004986 -0.004793 -P 13.1698 13.1698 16.09649 -0.004793 -0.004793 -0.004986 -P 16.09649 4.39148 4.39148 -0.004986 0.004793 0.004793 -P 4.39148 16.09649 4.39148 0.004793 -0.004986 0.004793 -P 4.39148 4.39148 16.09649 0.004793 0.004793 -0.004986 -P 13.1698 4.39148 1.46478 -0.004793 0.004793 0.004986 -P 13.1698 1.46478 4.39148 -0.004793 0.004986 0.004793 -P 4.39148 13.1698 1.46478 0.004793 -0.004793 0.004986 -P 1.46478 13.1698 4.39148 0.004986 -0.004793 0.004793 -P 4.39148 1.46478 13.1698 0.004793 0.004986 -0.004793 -P 1.46478 4.39148 13.1698 0.004986 0.004793 -0.004793 -P 16.09589 16.09589 10.24345 -0.003055 -0.003055 -0.003079 -P 16.09589 10.24345 16.09589 -0.003055 -0.003079 -0.003055 -P 10.24345 16.09589 16.09589 -0.003079 -0.003055 -0.003055 -P 16.09589 7.31782 1.46539 -0.003055 0.003079 0.003055 -P 16.09589 1.46539 7.31782 -0.003055 0.003055 0.003079 -P 7.31782 16.09589 1.46539 0.003079 -0.003055 0.003055 -P 1.46539 16.09589 7.31782 0.003055 -0.003055 0.003079 -P 7.31782 1.46539 16.09589 0.003079 0.003055 -0.003055 -P 1.46539 7.31782 16.09589 0.003055 0.003079 -0.003055 -P 10.24345 1.46539 1.46539 -0.003079 0.003055 0.003055 -P 1.46539 10.24345 1.46539 0.003055 -0.003079 0.003055 -P 1.46539 1.46539 10.24345 0.003055 0.003055 -0.003079 -P 16.09774 16.09774 4.39083 -7.0e-5 -7.0e-5 0.002031 -P 16.09774 4.39083 16.09774 -7.0e-5 0.002031 -7.0e-5 -P 16.09774 13.17045 1.46354 -7.0e-5 -0.002031 7.0e-5 -P 4.39083 16.09774 16.09774 0.002031 -7.0e-5 -7.0e-5 -P 13.17045 16.09774 1.46354 -0.002031 -7.0e-5 7.0e-5 -P 16.09774 1.46354 13.17045 -7.0e-5 7.0e-5 -0.002031 -P 13.17045 1.46354 16.09774 -0.002031 7.0e-5 -7.0e-5 -P 1.46354 16.09774 13.17045 7.0e-5 -7.0e-5 -0.002031 -P 1.46354 13.17045 16.09774 7.0e-5 -0.002031 -7.0e-5 -P 4.39083 1.46354 1.46354 0.002031 7.0e-5 7.0e-5 -P 1.46354 4.39083 1.46354 7.0e-5 0.002031 7.0e-5 -P 1.46354 1.46354 4.39083 7.0e-5 7.0e-5 0.002031 -P 16.09758 16.09758 16.09758 -0.001032 -0.001032 -0.001032 -P 16.09758 1.4637 1.4637 -0.001032 0.001032 0.001032 -P 1.4637 16.09758 1.4637 0.001032 -0.001032 0.001032 -P 1.4637 1.4637 16.09758 0.001032 0.001032 -0.001032 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91902011 stress="-9.86444 -0.0 -0.0 -0.0 -9.86444 0.0 -0.0 0.0 -9.86444" pbc="T T T" -In 11.68877 11.68877 8.77623 -0.001159 -0.001159 -0.000875 -In 11.68877 8.77623 11.68877 -0.001159 -0.000875 -0.001159 -In 8.77623 11.68877 11.68877 -0.000875 -0.001159 -0.001159 -In 11.68877 8.78504 5.8725 -0.001159 0.000875 0.001159 -In 11.68877 5.8725 8.78504 -0.001159 0.001159 0.000875 -In 8.78504 11.68877 5.8725 0.000875 -0.001159 0.001159 -In 8.78504 5.8725 11.68877 0.000875 0.001159 -0.001159 -In 5.8725 11.68877 8.78504 0.001159 -0.001159 0.000875 -In 5.8725 8.78504 11.68877 0.001159 0.000875 -0.001159 -In 8.77623 5.8725 5.8725 -0.000875 0.001159 0.001159 -In 5.8725 8.77623 5.8725 0.001159 -0.000875 0.001159 -In 5.8725 5.8725 8.77623 0.001159 0.001159 -0.000875 -In 14.63869 8.78064 8.78064 0.002622 -0.0 0.0 -In 8.78064 14.63869 8.78064 0.0 0.002622 0.0 -In 8.78064 8.78064 14.63869 0.0 -0.0 0.002622 -In 8.78064 8.78064 2.92258 0.0 -0.0 -0.002622 -In 8.78064 2.92258 8.78064 0.0 -0.002622 0.0 -In 2.92258 8.78064 8.78064 -0.002622 -0.0 0.0 -In 14.6296 11.70689 11.70689 0.00078 -0.001164 -0.001164 -In 11.70689 14.6296 11.70689 -0.001164 0.00078 -0.001164 -In 11.70689 11.70689 14.6296 -0.001164 -0.001164 0.00078 -In 14.63375 11.7073 5.85397 0.000186 0.000174 -0.000174 -In 11.7073 14.63375 5.85397 0.000174 0.000186 -0.000174 -In 14.63375 5.85397 11.7073 0.000186 -0.000174 0.000174 -In 11.7073 5.85397 14.63375 0.000174 -0.000174 0.000186 -In 5.85397 14.63375 11.7073 -0.000174 0.000186 0.000174 -In 5.85397 11.7073 14.63375 -0.000174 0.000174 0.000186 -In 14.6296 5.85439 5.85439 0.00078 0.001164 0.001164 -In 11.7073 11.7073 2.92753 0.000174 0.000174 -0.000186 -In 11.7073 2.92753 11.7073 0.000174 -0.000186 0.000174 -In 5.85439 14.6296 5.85439 0.001164 0.00078 0.001164 -In 5.85439 5.85439 14.6296 0.001164 0.001164 0.00078 -In 2.92753 11.7073 11.7073 -0.000186 0.000174 0.000174 -In 11.70689 5.85439 2.93168 -0.001164 0.001164 -0.00078 -In 11.70689 2.93168 5.85439 -0.001164 -0.00078 0.001164 -In 5.85439 11.70689 2.93168 0.001164 -0.001164 -0.00078 -In 2.93168 11.70689 5.85439 -0.00078 -0.001164 0.001164 -In 5.85439 2.93168 11.70689 0.001164 -0.00078 -0.001164 -In 2.93168 5.85439 11.70689 -0.00078 0.001164 -0.001164 -In 5.85397 5.85397 2.92753 -0.000174 -0.000174 -0.000186 -In 5.85397 2.92753 5.85397 -0.000174 -0.000186 -0.000174 -In 2.92753 5.85397 5.85397 -0.000186 -0.000174 -0.000174 -In 14.62913 14.62913 8.78222 -0.004046 -0.004046 0.000741 -In 14.62913 8.78222 14.62913 -0.004046 0.000741 -0.004046 -In 8.78222 14.62913 14.62913 0.000741 -0.004046 -0.004046 -In 14.62913 8.77905 2.93215 -0.004046 -0.000741 0.004046 -In 14.62913 2.93215 8.77905 -0.004046 0.004046 -0.000741 -In 8.77905 14.62913 2.93215 -0.000741 -0.004046 0.004046 -In 8.77905 2.93215 14.62913 -0.000741 0.004046 -0.004046 -In 2.93215 14.62913 8.77905 0.004046 -0.004046 -0.000741 -In 2.93215 8.77905 14.62913 0.004046 -0.000741 -0.004046 -In 8.78222 2.93215 2.93215 0.000741 0.004046 0.004046 -In 2.93215 8.78222 2.93215 0.004046 0.000741 0.004046 -In 2.93215 2.93215 8.78222 0.004046 0.004046 0.000741 -In -0.0 11.70738 8.78064 0.0 -0.000297 0.0 -In -0.0 8.78064 11.70738 0.0 -0.0 -0.000297 -In 11.70738 0.0 8.78064 -0.000297 -0.0 0.0 -In 8.78064 0.0 11.70738 0.0 -0.0 -0.000297 -In 11.70738 8.78064 -0.0 -0.000297 -0.0 0.0 -In 8.78064 11.70738 -0.0 0.0 -0.000297 0.0 -In -0.0 8.78064 5.85389 0.0 -0.0 0.000297 -In -0.0 5.85389 8.78064 0.0 0.000297 0.0 -In 8.78064 0.0 5.85389 0.0 -0.0 0.000297 -In 5.85389 0.0 8.78064 0.000297 -0.0 0.0 -In 8.78064 5.85389 -0.0 0.0 0.000297 0.0 -In 5.85389 8.78064 -0.0 0.000297 -0.0 0.0 -In 14.6339 14.6339 14.6339 -0.000346 -0.000346 -0.000346 -In 14.63475 14.63475 2.92652 -0.000839 -0.000839 0.000839 -In 14.63475 2.92652 14.63475 -0.000839 0.000839 -0.000839 -In 2.92652 14.63475 14.63475 0.000839 -0.000839 -0.000839 -In 14.6339 2.92738 2.92738 -0.000346 0.000346 0.000346 -In 2.92738 14.6339 2.92738 0.000346 -0.000346 0.000346 -In 2.92738 2.92738 14.6339 0.000346 0.000346 -0.000346 -In 2.92652 2.92652 2.92652 0.000839 0.000839 0.000839 -In 17.56087 14.63386 11.70713 -0.000344 -0.0008 -0.001039 -In 17.56087 11.70713 14.63386 -0.000344 -0.001039 -0.0008 -In 14.63386 17.56087 11.70713 -0.0008 -0.000344 -0.001039 -In 14.63386 11.70713 17.56087 -0.0008 -0.001039 -0.000344 -In 11.70713 17.56087 14.63386 -0.001039 -0.000344 -0.0008 -In 11.70713 14.63386 17.56087 -0.001039 -0.0008 -0.000344 -In 0.00041 14.63386 5.85414 0.000344 -0.0008 0.001039 -In 14.63386 0.00041 5.85414 -0.0008 0.000344 0.001039 -In 0.00041 5.85414 14.63386 0.000344 0.001039 -0.0008 -In 14.63386 5.85414 0.00041 -0.0008 0.001039 0.000344 -In 0.00041 11.70713 2.92742 0.000344 -0.001039 0.0008 -In 5.85414 0.00041 14.63386 0.001039 0.000344 -0.0008 -In 5.85414 14.63386 0.00041 0.001039 -0.0008 0.000344 -In 11.70713 0.00041 2.92742 -0.001039 0.000344 0.0008 -In 0.00041 2.92742 11.70713 0.000344 0.0008 -0.001039 -In 11.70713 2.92742 0.00041 -0.001039 0.0008 0.000344 -In 17.56087 5.85414 2.92742 -0.000344 0.001039 0.0008 -In 2.92742 0.00041 11.70713 0.0008 0.000344 -0.001039 -In 17.56087 2.92742 5.85414 -0.000344 0.0008 0.001039 -In 2.92742 11.70713 0.00041 0.0008 -0.001039 0.000344 -In 5.85414 17.56087 2.92742 0.001039 -0.000344 0.0008 -In 2.92742 17.56087 5.85414 0.0008 -0.000344 0.001039 -In 5.85414 2.92742 17.56087 0.001039 0.0008 -0.000344 -In 2.92742 5.85414 17.56087 0.0008 0.001039 -0.000344 -In -0.0 0.0 8.78064 0.0 -0.0 0.0 -In -0.0 8.78064 -0.0 0.0 -0.0 0.0 -In 8.78064 0.0 -0.0 0.0 -0.0 0.0 -In -0.0 0.0 14.63431 0.0 -0.0 -0.000157 -In -0.0 14.63431 -0.0 0.0 -0.000157 0.0 -In 14.63431 0.0 -0.0 -0.000157 -0.0 0.0 -In -0.0 0.0 2.92697 0.0 -0.0 0.000157 -In -0.0 2.92697 -0.0 0.0 0.000157 0.0 -In 2.92697 0.0 -0.0 0.000157 -0.0 0.0 -P 8.78064 8.78064 8.78064 0.0 -0.0 0.0 -P 10.17935 10.17935 10.17935 -0.009692 -0.009692 -0.009692 -P 10.17935 7.38192 7.38192 -0.009692 0.009692 0.009692 -P 7.38192 10.17935 7.38192 0.009692 -0.009692 0.009692 -P 7.38192 7.38192 10.17935 0.009692 0.009692 -0.009692 -P 13.17081 10.24137 7.3199 0.002032 -0.000308 0.000308 -P 13.17081 7.3199 10.24137 0.002032 0.000308 -0.000308 -P 10.24137 13.17081 7.3199 -0.000308 0.002032 0.000308 -P 10.24137 7.3199 13.17081 -0.000308 0.000308 0.002032 -P 7.3199 13.17081 10.24137 0.000308 0.002032 -0.000308 -P 7.3199 10.24137 13.17081 0.000308 -0.000308 0.002032 -P 10.24137 10.24137 4.39047 -0.000308 -0.000308 -0.002032 -P 10.24137 4.39047 10.24137 -0.000308 -0.002032 -0.000308 -P 4.39047 10.24137 10.24137 -0.002032 -0.000308 -0.000308 -P 7.3199 7.3199 4.39047 0.000308 0.000308 -0.002032 -P 7.3199 4.39047 7.3199 0.000308 -0.002032 0.000308 -P 4.39047 7.3199 7.3199 -0.002032 0.000308 0.000308 -P 13.15805 13.15805 10.23993 -0.004915 -0.004915 0.000527 -P 13.15805 10.23993 13.15805 -0.004915 0.000527 -0.004915 -P 10.23993 13.15805 13.15805 0.000527 -0.004915 -0.004915 -P 13.15805 7.32134 4.40323 -0.004915 -0.000527 0.004915 -P 13.15805 4.40323 7.32134 -0.004915 0.004915 -0.000527 -P 7.32134 13.15805 4.40323 -0.000527 -0.004915 0.004915 -P 4.40323 13.15805 7.32134 0.004915 -0.004915 -0.000527 -P 7.32134 4.40323 13.15805 -0.000527 0.004915 -0.004915 -P 4.40323 7.32134 13.15805 0.004915 -0.000527 -0.004915 -P 10.23993 4.40323 4.40323 0.000527 0.004915 0.004915 -P 4.40323 10.23993 4.40323 0.004915 0.000527 0.004915 -P 4.40323 4.40323 10.23993 0.004915 0.004915 0.000527 -P 16.09783 10.24516 10.24516 0.00065 0.00018 0.00018 -P 10.24516 16.09783 10.24516 0.00018 0.00065 0.00018 -P 10.24516 10.24516 16.09783 0.00018 0.00018 0.00065 -P 16.09783 7.31612 7.31612 0.00065 -0.00018 -0.00018 -P 13.17058 13.17058 4.3907 -0.000614 -0.000614 0.000614 -P 13.17058 4.3907 13.17058 -0.000614 0.000614 -0.000614 -P 7.31612 16.09783 7.31612 -0.00018 0.00065 -0.00018 -P 7.31612 7.31612 16.09783 -0.00018 -0.00018 0.00065 -P 4.3907 13.17058 13.17058 0.000614 -0.000614 -0.000614 -P 10.24516 7.31612 1.46345 0.00018 -0.00018 -0.00065 -P 7.31612 10.24516 1.46345 -0.00018 0.00018 -0.00065 -P 10.24516 1.46345 7.31612 0.00018 -0.00065 -0.00018 -P 7.31612 1.46345 10.24516 -0.00018 -0.00065 0.00018 -P 1.46345 10.24516 7.31612 -0.00065 0.00018 -0.00018 -P 1.46345 7.31612 10.24516 -0.00065 -0.00018 0.00018 -P 4.3907 4.3907 4.3907 0.000614 0.000614 0.000614 -P 16.09687 13.17017 7.31763 -0.000641 -0.000214 7.8e-5 -P 13.17017 16.09687 7.31763 -0.000214 -0.000641 7.8e-5 -P 16.09687 7.31763 13.17017 -0.000641 7.8e-5 -0.000214 -P 13.17017 7.31763 16.09687 -0.000214 7.8e-5 -0.000641 -P 7.31763 16.09687 13.17017 7.8e-5 -0.000641 -0.000214 -P 7.31763 13.17017 16.09687 7.8e-5 -0.000214 -0.000641 -P 16.09687 10.24365 4.3911 -0.000641 -7.8e-5 0.000214 -P 16.09687 4.3911 10.24365 -0.000641 0.000214 -7.8e-5 -P 10.24365 16.09687 4.3911 -7.8e-5 -0.000641 0.000214 -P 10.24365 4.3911 16.09687 -7.8e-5 0.000214 -0.000641 -P 4.3911 16.09687 10.24365 0.000214 -0.000641 -7.8e-5 -P 4.3911 10.24365 16.09687 0.000214 -7.8e-5 -0.000641 -P 13.17017 10.24365 1.46441 -0.000214 -7.8e-5 0.000641 -P 10.24365 13.17017 1.46441 -7.8e-5 -0.000214 0.000641 -P 13.17017 1.46441 10.24365 -0.000214 0.000641 -7.8e-5 -P 10.24365 1.46441 13.17017 -7.8e-5 0.000641 -0.000214 -P 1.46441 13.17017 10.24365 0.000641 -0.000214 -7.8e-5 -P 1.46441 10.24365 13.17017 0.000641 -7.8e-5 -0.000214 -P 7.31763 4.3911 1.46441 7.8e-5 0.000214 0.000641 -P 7.31763 1.46441 4.3911 7.8e-5 0.000641 0.000214 -P 4.3911 7.31763 1.46441 0.000214 7.8e-5 0.000641 -P 4.3911 1.46441 7.31763 0.000214 0.000641 7.8e-5 -P 1.46441 7.31763 4.3911 0.000641 7.8e-5 0.000214 -P 1.46441 4.3911 7.31763 0.000641 0.000214 7.8e-5 -P 16.09625 13.16956 13.16956 -0.002041 -0.001755 -0.001755 -P 13.16956 16.09625 13.16956 -0.001755 -0.002041 -0.001755 -P 13.16956 13.16956 16.09625 -0.001755 -0.001755 -0.002041 -P 16.09625 4.39171 4.39171 -0.002041 0.001755 0.001755 -P 4.39171 16.09625 4.39171 0.001755 -0.002041 0.001755 -P 4.39171 4.39171 16.09625 0.001755 0.001755 -0.002041 -P 13.16956 4.39171 1.46502 -0.001755 0.001755 0.002041 -P 13.16956 1.46502 4.39171 -0.001755 0.002041 0.001755 -P 4.39171 13.16956 1.46502 0.001755 -0.001755 0.002041 -P 1.46502 13.16956 4.39171 0.002041 -0.001755 0.001755 -P 4.39171 1.46502 13.16956 0.001755 0.002041 -0.001755 -P 1.46502 4.39171 13.16956 0.002041 0.001755 -0.001755 -P 16.09574 16.09574 10.2433 -0.00208 -0.00208 -0.001569 -P 16.09574 10.2433 16.09574 -0.00208 -0.001569 -0.00208 -P 10.2433 16.09574 16.09574 -0.001569 -0.00208 -0.00208 -P 16.09574 7.31797 1.46553 -0.00208 0.001569 0.00208 -P 16.09574 1.46553 7.31797 -0.00208 0.00208 0.001569 -P 7.31797 16.09574 1.46553 0.001569 -0.00208 0.00208 -P 1.46553 16.09574 7.31797 0.00208 -0.00208 0.001569 -P 7.31797 1.46553 16.09574 0.001569 0.00208 -0.00208 -P 1.46553 7.31797 16.09574 0.00208 0.001569 -0.00208 -P 10.2433 1.46553 1.46553 -0.001569 0.00208 0.00208 -P 1.46553 10.2433 1.46553 0.00208 -0.001569 0.00208 -P 1.46553 1.46553 10.2433 0.00208 0.00208 -0.001569 -P 16.09773 16.09773 4.39092 0.000139 0.000139 0.000555 -P 16.09773 4.39092 16.09773 0.000139 0.000555 0.000139 -P 16.09773 13.17035 1.46354 0.000139 -0.000555 -0.000139 -P 4.39092 16.09773 16.09773 0.000555 0.000139 0.000139 -P 13.17035 16.09773 1.46354 -0.000555 0.000139 -0.000139 -P 16.09773 1.46354 13.17035 0.000139 -0.000139 -0.000555 -P 13.17035 1.46354 16.09773 -0.000555 -0.000139 0.000139 -P 1.46354 16.09773 13.17035 -0.000139 0.000139 -0.000555 -P 1.46354 13.17035 16.09773 -0.000139 -0.000555 0.000139 -P 4.39092 1.46354 1.46354 0.000555 -0.000139 -0.000139 -P 1.46354 4.39092 1.46354 -0.000139 0.000555 -0.000139 -P 1.46354 1.46354 4.39092 -0.000139 -0.000139 0.000555 -P 16.09753 16.09753 16.09753 -0.000276 -0.000276 -0.000276 -P 16.09753 1.46375 1.46375 -0.000276 0.000276 0.000276 -P 1.46375 16.09753 1.46375 0.000276 -0.000276 0.000276 -P 1.46375 1.46375 16.09753 0.000276 0.000276 -0.000276 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91907278 stress="-9.86638 -0.0 -0.0 -0.0 -9.86638 0.0 -0.0 0.0 -9.86638" pbc="T T T" -In 11.68892 11.68892 8.77627 -0.005405 -0.005405 -0.002501 -In 11.68892 8.77627 11.68892 -0.005405 -0.002501 -0.005405 -In 8.77627 11.68892 11.68892 -0.002501 -0.005405 -0.005405 -In 11.68892 8.78501 5.87236 -0.005405 0.002501 0.005405 -In 11.68892 5.87236 8.78501 -0.005405 0.005405 0.002501 -In 8.78501 11.68892 5.87236 0.002501 -0.005405 0.005405 -In 8.78501 5.87236 11.68892 0.002501 0.005405 -0.005405 -In 5.87236 11.68892 8.78501 0.005405 -0.005405 0.002501 -In 5.87236 8.78501 11.68892 0.005405 0.002501 -0.005405 -In 8.77627 5.87236 5.87236 -0.002501 0.005405 0.005405 -In 5.87236 8.77627 5.87236 0.005405 -0.002501 0.005405 -In 5.87236 5.87236 8.77627 0.005405 0.005405 -0.002501 -In 14.63885 8.78064 8.78064 0.000963 -0.0 -0.0 -In 8.78064 14.63885 8.78064 0.0 0.000963 -0.0 -In 8.78064 8.78064 14.63885 0.0 -0.0 0.000963 -In 8.78064 8.78064 2.92242 0.0 -0.0 -0.000963 -In 8.78064 2.92242 8.78064 0.0 -0.000963 -0.0 -In 2.92242 8.78064 8.78064 -0.000963 -0.0 -0.0 -In 14.62981 11.70691 11.70691 -0.003351 -0.002481 -0.002481 -In 11.70691 14.62981 11.70691 -0.002481 -0.003351 -0.002481 -In 11.70691 11.70691 14.62981 -0.002481 -0.002481 -0.003351 -In 14.63378 11.70734 5.85393 -0.000447 -0.000742 0.000742 -In 11.70734 14.63378 5.85393 -0.000742 -0.000447 0.000742 -In 14.63378 5.85393 11.70734 -0.000447 0.000742 -0.000742 -In 11.70734 5.85393 14.63378 -0.000742 0.000742 -0.000447 -In 5.85393 14.63378 11.70734 0.000742 -0.000447 -0.000742 -In 5.85393 11.70734 14.63378 0.000742 -0.000742 -0.000447 -In 14.62981 5.85437 5.85437 -0.003351 0.002481 0.002481 -In 11.70734 11.70734 2.92749 -0.000742 -0.000742 0.000447 -In 11.70734 2.92749 11.70734 -0.000742 0.000447 -0.000742 -In 5.85437 14.62981 5.85437 0.002481 -0.003351 0.002481 -In 5.85437 5.85437 14.62981 0.002481 0.002481 -0.003351 -In 2.92749 11.70734 11.70734 0.000447 -0.000742 -0.000742 -In 11.70691 5.85437 2.93147 -0.002481 0.002481 0.003351 -In 11.70691 2.93147 5.85437 -0.002481 0.003351 0.002481 -In 5.85437 11.70691 2.93147 0.002481 -0.002481 0.003351 -In 2.93147 11.70691 5.85437 0.003351 -0.002481 0.002481 -In 5.85437 2.93147 11.70691 0.002481 0.003351 -0.002481 -In 2.93147 5.85437 11.70691 0.003351 0.002481 -0.002481 -In 5.85393 5.85393 2.92749 0.000742 0.000742 0.000447 -In 5.85393 2.92749 5.85393 0.000742 0.000447 0.000742 -In 2.92749 5.85393 5.85393 0.000447 0.000742 0.000742 -In 14.62903 14.62903 8.78223 -0.005014 -0.005014 0.001093 -In 14.62903 8.78223 14.62903 -0.005014 0.001093 -0.005014 -In 8.78223 14.62903 14.62903 0.001093 -0.005014 -0.005014 -In 14.62903 8.77904 2.93224 -0.005014 -0.001093 0.005014 -In 14.62903 2.93224 8.77904 -0.005014 0.005014 -0.001093 -In 8.77904 14.62903 2.93224 -0.001093 -0.005014 0.005014 -In 8.77904 2.93224 14.62903 -0.001093 0.005014 -0.005014 -In 2.93224 14.62903 8.77904 0.005014 -0.005014 -0.001093 -In 2.93224 8.77904 14.62903 0.005014 -0.001093 -0.005014 -In 8.78223 2.93224 2.93224 0.001093 0.005014 0.005014 -In 2.93224 8.78223 2.93224 0.005014 0.001093 0.005014 -In 2.93224 2.93224 8.78223 0.005014 0.005014 0.001093 -In -0.0 11.70736 8.78064 0.0 4.6e-5 -0.0 -In -0.0 8.78064 11.70736 0.0 -0.0 4.6e-5 -In 11.70736 0.0 8.78064 4.6e-5 -0.0 -0.0 -In 8.78064 0.0 11.70736 0.0 -0.0 4.6e-5 -In 11.70736 8.78064 -0.0 4.6e-5 -0.0 -0.0 -In 8.78064 11.70736 -0.0 0.0 4.6e-5 -0.0 -In -0.0 8.78064 5.85392 0.0 -0.0 -4.6e-5 -In -0.0 5.85392 8.78064 0.0 -4.6e-5 -0.0 -In 8.78064 0.0 5.85392 0.0 -0.0 -4.6e-5 -In 5.85392 0.0 8.78064 -4.6e-5 -0.0 -0.0 -In 8.78064 5.85392 -0.0 0.0 -4.6e-5 -0.0 -In 5.85392 8.78064 -0.0 -4.6e-5 -0.0 -0.0 -In 14.63395 14.63395 14.63395 -0.001965 -0.001965 -0.001965 -In 14.63474 14.63474 2.92654 -0.001179 -0.001179 0.001179 -In 14.63474 2.92654 14.63474 -0.001179 0.001179 -0.001179 -In 2.92654 14.63474 14.63474 0.001179 -0.001179 -0.001179 -In 14.63395 2.92733 2.92733 -0.001965 0.001965 0.001965 -In 2.92733 14.63395 2.92733 0.001965 -0.001965 0.001965 -In 2.92733 2.92733 14.63395 0.001965 0.001965 -0.001965 -In 2.92654 2.92654 2.92654 0.001179 0.001179 0.001179 -In 17.56089 14.63385 11.70713 -0.001196 -0.001214 -0.001722 -In 17.56089 11.70713 14.63385 -0.001196 -0.001722 -0.001214 -In 14.63385 17.56089 11.70713 -0.001214 -0.001196 -0.001722 -In 14.63385 11.70713 17.56089 -0.001214 -0.001722 -0.001196 -In 11.70713 17.56089 14.63385 -0.001722 -0.001196 -0.001214 -In 11.70713 14.63385 17.56089 -0.001722 -0.001214 -0.001196 -In 0.00038 14.63385 5.85415 0.001196 -0.001214 0.001722 -In 14.63385 0.00038 5.85415 -0.001214 0.001196 0.001722 -In 0.00038 5.85415 14.63385 0.001196 0.001722 -0.001214 -In 14.63385 5.85415 0.00038 -0.001214 0.001722 0.001196 -In 0.00038 11.70713 2.92743 0.001196 -0.001722 0.001214 -In 5.85415 0.00038 14.63385 0.001722 0.001196 -0.001214 -In 5.85415 14.63385 0.00038 0.001722 -0.001214 0.001196 -In 11.70713 0.00038 2.92743 -0.001722 0.001196 0.001214 -In 0.00038 2.92743 11.70713 0.001196 0.001214 -0.001722 -In 11.70713 2.92743 0.00038 -0.001722 0.001214 0.001196 -In 17.56089 5.85415 2.92743 -0.001196 0.001722 0.001214 -In 2.92743 0.00038 11.70713 0.001214 0.001196 -0.001722 -In 17.56089 2.92743 5.85415 -0.001196 0.001214 0.001722 -In 2.92743 11.70713 0.00038 0.001214 -0.001722 0.001196 -In 5.85415 17.56089 2.92743 0.001722 -0.001196 0.001214 -In 2.92743 17.56089 5.85415 0.001214 -0.001196 0.001722 -In 5.85415 2.92743 17.56089 0.001722 0.001214 -0.001196 -In 2.92743 5.85415 17.56089 0.001214 0.001722 -0.001196 -In -0.0 0.0 8.78064 0.0 -0.0 -0.0 -In -0.0 8.78064 -0.0 0.0 -0.0 -0.0 -In 8.78064 0.0 -0.0 0.0 -0.0 -0.0 -In -0.0 0.0 14.63435 0.0 -0.0 -0.001354 -In -0.0 14.63435 -0.0 0.0 -0.001354 -0.0 -In 14.63435 0.0 -0.0 -0.001354 -0.0 -0.0 -In -0.0 0.0 2.92693 0.0 -0.0 0.001354 -In -0.0 2.92693 -0.0 0.0 0.001354 -0.0 -In 2.92693 0.0 -0.0 0.001354 -0.0 -0.0 -P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -P 10.1788 10.1788 10.1788 -0.005915 -0.005915 -0.005915 -P 10.1788 7.38247 7.38247 -0.005915 0.005915 0.005915 -P 7.38247 10.1788 7.38247 0.005915 -0.005915 0.005915 -P 7.38247 7.38247 10.1788 0.005915 0.005915 -0.005915 -P 13.1709 10.24134 7.31993 0.001796 0.000153 -0.000153 -P 13.1709 7.31993 10.24134 0.001796 -0.000153 0.000153 -P 10.24134 13.1709 7.31993 0.000153 0.001796 -0.000153 -P 10.24134 7.31993 13.1709 0.000153 -0.000153 0.001796 -P 7.31993 13.1709 10.24134 -0.000153 0.001796 0.000153 -P 7.31993 10.24134 13.1709 -0.000153 0.000153 0.001796 -P 10.24134 10.24134 4.39038 0.000153 0.000153 -0.001796 -P 10.24134 4.39038 10.24134 0.000153 -0.001796 0.000153 -P 4.39038 10.24134 10.24134 -0.001796 0.000153 0.000153 -P 7.31993 7.31993 4.39038 -0.000153 -0.000153 -0.001796 -P 7.31993 4.39038 7.31993 -0.000153 -0.001796 -0.000153 -P 4.39038 7.31993 7.31993 -0.001796 -0.000153 -0.000153 -P 13.15767 13.15767 10.23982 -0.000985 -0.000985 0.003076 -P 13.15767 10.23982 13.15767 -0.000985 0.003076 -0.000985 -P 10.23982 13.15767 13.15767 0.003076 -0.000985 -0.000985 -P 13.15767 7.32145 4.40361 -0.000985 -0.003076 0.000985 -P 13.15767 4.40361 7.32145 -0.000985 0.000985 -0.003076 -P 7.32145 13.15767 4.40361 -0.003076 -0.000985 0.000985 -P 4.40361 13.15767 7.32145 0.000985 -0.000985 -0.003076 -P 7.32145 4.40361 13.15767 -0.003076 0.000985 -0.000985 -P 4.40361 7.32145 13.15767 0.000985 -0.003076 -0.000985 -P 10.23982 4.40361 4.40361 0.003076 0.000985 0.000985 -P 4.40361 10.23982 4.40361 0.000985 0.003076 0.000985 -P 4.40361 4.40361 10.23982 0.000985 0.000985 0.003076 -P 16.0978 10.24518 10.24518 0.001829 -8.5e-5 -8.5e-5 -P 10.24518 16.0978 10.24518 -8.5e-5 0.001829 -8.5e-5 -P 10.24518 10.24518 16.0978 -8.5e-5 -8.5e-5 0.001829 -P 16.0978 7.3161 7.3161 0.001829 8.5e-5 8.5e-5 -P 13.17052 13.17052 4.39075 0.000112 0.000112 -0.000112 -P 13.17052 4.39075 13.17052 0.000112 -0.000112 0.000112 -P 7.3161 16.0978 7.3161 8.5e-5 0.001829 8.5e-5 -P 7.3161 7.3161 16.0978 8.5e-5 8.5e-5 0.001829 -P 4.39075 13.17052 13.17052 -0.000112 0.000112 0.000112 -P 10.24518 7.3161 1.46348 -8.5e-5 8.5e-5 -0.001829 -P 7.3161 10.24518 1.46348 8.5e-5 -8.5e-5 -0.001829 -P 10.24518 1.46348 7.3161 -8.5e-5 -0.001829 8.5e-5 -P 7.3161 1.46348 10.24518 8.5e-5 -0.001829 -8.5e-5 -P 1.46348 10.24518 7.3161 -0.001829 -8.5e-5 8.5e-5 -P 1.46348 7.3161 10.24518 -0.001829 8.5e-5 -8.5e-5 -P 4.39075 4.39075 4.39075 -0.000112 -0.000112 -0.000112 -P 16.09682 13.17016 7.31763 -5.9e-5 -6.7e-5 8.7e-5 -P 13.17016 16.09682 7.31763 -6.7e-5 -5.9e-5 8.7e-5 -P 16.09682 7.31763 13.17016 -5.9e-5 8.7e-5 -6.7e-5 -P 13.17016 7.31763 16.09682 -6.7e-5 8.7e-5 -5.9e-5 -P 7.31763 16.09682 13.17016 8.7e-5 -5.9e-5 -6.7e-5 -P 7.31763 13.17016 16.09682 8.7e-5 -6.7e-5 -5.9e-5 -P 16.09682 10.24365 4.39112 -5.9e-5 -8.7e-5 6.7e-5 -P 16.09682 4.39112 10.24365 -5.9e-5 6.7e-5 -8.7e-5 -P 10.24365 16.09682 4.39112 -8.7e-5 -5.9e-5 6.7e-5 -P 10.24365 4.39112 16.09682 -8.7e-5 6.7e-5 -5.9e-5 -P 4.39112 16.09682 10.24365 6.7e-5 -5.9e-5 -8.7e-5 -P 4.39112 10.24365 16.09682 6.7e-5 -8.7e-5 -5.9e-5 -P 13.17016 10.24365 1.46446 -6.7e-5 -8.7e-5 5.9e-5 -P 10.24365 13.17016 1.46446 -8.7e-5 -6.7e-5 5.9e-5 -P 13.17016 1.46446 10.24365 -6.7e-5 5.9e-5 -8.7e-5 -P 10.24365 1.46446 13.17016 -8.7e-5 5.9e-5 -6.7e-5 -P 1.46446 13.17016 10.24365 5.9e-5 -6.7e-5 -8.7e-5 -P 1.46446 10.24365 13.17016 5.9e-5 -8.7e-5 -6.7e-5 -P 7.31763 4.39112 1.46446 8.7e-5 6.7e-5 5.9e-5 -P 7.31763 1.46446 4.39112 8.7e-5 5.9e-5 6.7e-5 -P 4.39112 7.31763 1.46446 6.7e-5 8.7e-5 5.9e-5 -P 4.39112 1.46446 7.31763 6.7e-5 5.9e-5 8.7e-5 -P 1.46446 7.31763 4.39112 5.9e-5 8.7e-5 6.7e-5 -P 1.46446 4.39112 7.31763 5.9e-5 6.7e-5 8.7e-5 -P 16.09606 13.16938 13.16938 0.00023 0.000571 0.000571 -P 13.16938 16.09606 13.16938 0.000571 0.00023 0.000571 -P 13.16938 13.16938 16.09606 0.000571 0.000571 0.00023 -P 16.09606 4.39189 4.39189 0.00023 -0.000571 -0.000571 -P 4.39189 16.09606 4.39189 -0.000571 0.00023 -0.000571 -P 4.39189 4.39189 16.09606 -0.000571 -0.000571 0.00023 -P 13.16938 4.39189 1.46521 0.000571 -0.000571 -0.00023 -P 13.16938 1.46521 4.39189 0.000571 -0.00023 -0.000571 -P 4.39189 13.16938 1.46521 -0.000571 0.000571 -0.00023 -P 1.46521 13.16938 4.39189 -0.00023 0.000571 -0.000571 -P 4.39189 1.46521 13.16938 -0.000571 -0.00023 0.000571 -P 1.46521 4.39189 13.16938 -0.00023 -0.000571 0.000571 -P 16.09563 16.09563 10.24319 -0.001336 -0.001336 -0.000394 -P 16.09563 10.24319 16.09563 -0.001336 -0.000394 -0.001336 -P 10.24319 16.09563 16.09563 -0.000394 -0.001336 -0.001336 -P 16.09563 7.31809 1.46565 -0.001336 0.000394 0.001336 -P 16.09563 1.46565 7.31809 -0.001336 0.001336 0.000394 -P 7.31809 16.09563 1.46565 0.000394 -0.001336 0.001336 -P 1.46565 16.09563 7.31809 0.001336 -0.001336 0.000394 -P 7.31809 1.46565 16.09563 0.000394 0.001336 -0.001336 -P 1.46565 7.31809 16.09563 0.001336 0.000394 -0.001336 -P 10.24319 1.46565 1.46565 -0.000394 0.001336 0.001336 -P 1.46565 10.24319 1.46565 0.001336 -0.000394 0.001336 -P 1.46565 1.46565 10.24319 0.001336 0.001336 -0.000394 -P 16.09773 16.09773 4.391 0.000295 0.000295 -0.000591 -P 16.09773 4.391 16.09773 0.000295 -0.000591 0.000295 -P 16.09773 13.17027 1.46354 0.000295 0.000591 -0.000295 -P 4.391 16.09773 16.09773 -0.000591 0.000295 0.000295 -P 13.17027 16.09773 1.46354 0.000591 0.000295 -0.000295 -P 16.09773 1.46354 13.17027 0.000295 -0.000295 0.000591 -P 13.17027 1.46354 16.09773 0.000591 -0.000295 0.000295 -P 1.46354 16.09773 13.17027 -0.000295 0.000295 0.000591 -P 1.46354 13.17027 16.09773 -0.000295 0.000591 0.000295 -P 4.391 1.46354 1.46354 -0.000591 -0.000295 -0.000295 -P 1.46354 4.391 1.46354 -0.000295 -0.000591 -0.000295 -P 1.46354 1.46354 4.391 -0.000295 -0.000295 -0.000591 -P 16.09749 16.09749 16.09749 0.000303 0.000303 0.000303 -P 16.09749 1.46379 1.46379 0.000303 -0.000303 -0.000303 -P 1.46379 16.09749 1.46379 -0.000303 0.000303 -0.000303 -P 1.46379 1.46379 16.09749 -0.000303 -0.000303 0.000303 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91918749 stress="-9.86909 -0.0 0.0 -0.0 -9.86909 -0.0 0.0 -0.0 -9.86909" pbc="T T T" -In 11.68867 11.68867 8.77615 -0.004703 -0.004703 -0.001954 -In 11.68867 8.77615 11.68867 -0.004703 -0.001954 -0.004703 -In 8.77615 11.68867 11.68867 -0.001954 -0.004703 -0.004703 -In 11.68867 8.78513 5.8726 -0.004703 0.001954 0.004703 -In 11.68867 5.8726 8.78513 -0.004703 0.004703 0.001954 -In 8.78513 11.68867 5.8726 0.001954 -0.004703 0.004703 -In 8.78513 5.8726 11.68867 0.001954 0.004703 -0.004703 -In 5.8726 11.68867 8.78513 0.004703 -0.004703 0.001954 -In 5.8726 8.78513 11.68867 0.004703 0.001954 -0.004703 -In 8.77615 5.8726 5.8726 -0.001954 0.004703 0.004703 -In 5.8726 8.77615 5.8726 0.004703 -0.001954 0.004703 -In 5.8726 5.8726 8.77615 0.004703 0.004703 -0.001954 -In 14.63897 8.78064 8.78064 0.001735 -0.0 -0.0 -In 8.78064 14.63897 8.78064 0.0 0.001735 -0.0 -In 8.78064 8.78064 14.63897 0.0 -0.0 0.001735 -In 8.78064 8.78064 2.92231 0.0 -0.0 -0.001735 -In 8.78064 2.92231 8.78064 0.0 -0.001735 -0.0 -In 2.92231 8.78064 8.78064 -0.001735 -0.0 -0.0 -In 14.6297 11.70677 11.70677 -0.001837 -0.001713 -0.001713 -In 11.70677 14.6297 11.70677 -0.001713 -0.001837 -0.001713 -In 11.70677 11.70677 14.6297 -0.001713 -0.001713 -0.001837 -In 14.63377 11.70732 5.85396 0.000243 -7.7e-5 7.7e-5 -In 11.70732 14.63377 5.85396 -7.7e-5 0.000243 7.7e-5 -In 14.63377 5.85396 11.70732 0.000243 7.7e-5 -7.7e-5 -In 11.70732 5.85396 14.63377 -7.7e-5 7.7e-5 0.000243 -In 5.85396 14.63377 11.70732 7.7e-5 0.000243 -7.7e-5 -In 5.85396 11.70732 14.63377 7.7e-5 -7.7e-5 0.000243 -In 14.6297 5.8545 5.8545 -0.001837 0.001713 0.001713 -In 11.70732 11.70732 2.92751 -7.7e-5 -7.7e-5 -0.000243 -In 11.70732 2.92751 11.70732 -7.7e-5 -0.000243 -7.7e-5 -In 5.8545 14.6297 5.8545 0.001713 -0.001837 0.001713 -In 5.8545 5.8545 14.6297 0.001713 0.001713 -0.001837 -In 2.92751 11.70732 11.70732 -0.000243 -7.7e-5 -7.7e-5 -In 11.70677 5.8545 2.93158 -0.001713 0.001713 0.001837 -In 11.70677 2.93158 5.8545 -0.001713 0.001837 0.001713 -In 5.8545 11.70677 2.93158 0.001713 -0.001713 0.001837 -In 2.93158 11.70677 5.8545 0.001837 -0.001713 0.001713 -In 5.8545 2.93158 11.70677 0.001713 0.001837 -0.001713 -In 2.93158 5.8545 11.70677 0.001837 0.001713 -0.001713 -In 5.85396 5.85396 2.92751 7.7e-5 7.7e-5 -0.000243 -In 5.85396 2.92751 5.85396 7.7e-5 -0.000243 7.7e-5 -In 2.92751 5.85396 5.85396 -0.000243 7.7e-5 7.7e-5 -In 14.62872 14.62872 8.7823 -0.004189 -0.004189 0.001031 -In 14.62872 8.7823 14.62872 -0.004189 0.001031 -0.004189 -In 8.7823 14.62872 14.62872 0.001031 -0.004189 -0.004189 -In 14.62872 8.77898 2.93255 -0.004189 -0.001031 0.004189 -In 14.62872 2.93255 8.77898 -0.004189 0.004189 -0.001031 -In 8.77898 14.62872 2.93255 -0.001031 -0.004189 0.004189 -In 8.77898 2.93255 14.62872 -0.001031 0.004189 -0.004189 -In 2.93255 14.62872 8.77898 0.004189 -0.004189 -0.001031 -In 2.93255 8.77898 14.62872 0.004189 -0.001031 -0.004189 -In 8.7823 2.93255 2.93255 0.001031 0.004189 0.004189 -In 2.93255 8.7823 2.93255 0.004189 0.001031 0.004189 -In 2.93255 2.93255 8.7823 0.004189 0.004189 0.001031 -In -0.0 11.70735 8.78064 0.0 0.000616 -0.0 -In -0.0 8.78064 11.70735 0.0 -0.0 0.000616 -In 11.70735 0.0 8.78064 0.000616 -0.0 -0.0 -In 8.78064 0.0 11.70735 0.0 -0.0 0.000616 -In 11.70735 8.78064 -0.0 0.000616 -0.0 -0.0 -In 8.78064 11.70735 -0.0 0.0 0.000616 -0.0 -In -0.0 8.78064 5.85392 0.0 -0.0 -0.000616 -In -0.0 5.85392 8.78064 0.0 -0.000616 -0.0 -In 8.78064 0.0 5.85392 0.0 -0.0 -0.000616 -In 5.85392 0.0 8.78064 -0.000616 -0.0 -0.0 -In 8.78064 5.85392 -0.0 0.0 -0.000616 -0.0 -In 5.85392 8.78064 -0.0 -0.000616 -0.0 -0.0 -In 14.63385 14.63385 14.63385 -0.001112 -0.001112 -0.001112 -In 14.63467 14.63467 2.92661 -0.000489 -0.000489 0.000489 -In 14.63467 2.92661 14.63467 -0.000489 0.000489 -0.000489 -In 2.92661 14.63467 14.63467 0.000489 -0.000489 -0.000489 -In 14.63385 2.92742 2.92742 -0.001112 0.001112 0.001112 -In 2.92742 14.63385 2.92742 0.001112 -0.001112 0.001112 -In 2.92742 2.92742 14.63385 0.001112 0.001112 -0.001112 -In 2.92661 2.92661 2.92661 0.000489 0.000489 0.000489 -In 17.56083 14.63378 11.70703 -0.001042 -0.000499 -0.001006 -In 17.56083 11.70703 14.63378 -0.001042 -0.001006 -0.000499 -In 14.63378 17.56083 11.70703 -0.000499 -0.001042 -0.001006 -In 14.63378 11.70703 17.56083 -0.000499 -0.001006 -0.001042 -In 11.70703 17.56083 14.63378 -0.001006 -0.001042 -0.000499 -In 11.70703 14.63378 17.56083 -0.001006 -0.000499 -0.001042 -In 0.00044 14.63378 5.85425 0.001042 -0.000499 0.001006 -In 14.63378 0.00044 5.85425 -0.000499 0.001042 0.001006 -In 0.00044 5.85425 14.63378 0.001042 0.001006 -0.000499 -In 14.63378 5.85425 0.00044 -0.000499 0.001006 0.001042 -In 0.00044 11.70703 2.9275 0.001042 -0.001006 0.000499 -In 5.85425 0.00044 14.63378 0.001006 0.001042 -0.000499 -In 5.85425 14.63378 0.00044 0.001006 -0.000499 0.001042 -In 11.70703 0.00044 2.9275 -0.001006 0.001042 0.000499 -In 0.00044 2.9275 11.70703 0.001042 0.000499 -0.001006 -In 11.70703 2.9275 0.00044 -0.001006 0.000499 0.001042 -In 17.56083 5.85425 2.9275 -0.001042 0.001006 0.000499 -In 2.9275 0.00044 11.70703 0.000499 0.001042 -0.001006 -In 17.56083 2.9275 5.85425 -0.001042 0.000499 0.001006 -In 2.9275 11.70703 0.00044 0.000499 -0.001006 0.001042 -In 5.85425 17.56083 2.9275 0.001006 -0.001042 0.000499 -In 2.9275 17.56083 5.85425 0.000499 -0.001042 0.001006 -In 5.85425 2.9275 17.56083 0.001006 0.000499 -0.001042 -In 2.9275 5.85425 17.56083 0.000499 0.001006 -0.001042 -In -0.0 0.0 8.78064 0.0 -0.0 -0.0 -In -0.0 8.78064 -0.0 0.0 -0.0 -0.0 -In 8.78064 0.0 -0.0 0.0 -0.0 -0.0 -In -0.0 0.0 14.63429 0.0 -0.0 -0.000714 -In -0.0 14.63429 -0.0 0.0 -0.000714 -0.0 -In 14.63429 0.0 -0.0 -0.000714 -0.0 -0.0 -In -0.0 0.0 2.92699 0.0 -0.0 0.000714 -In -0.0 2.92699 -0.0 0.0 0.000714 -0.0 -In 2.92699 0.0 -0.0 0.000714 -0.0 -0.0 -P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -P 10.17826 10.17826 10.17826 -0.003341 -0.003341 -0.003341 -P 10.17826 7.38301 7.38301 -0.003341 0.003341 0.003341 -P 7.38301 10.17826 7.38301 0.003341 -0.003341 0.003341 -P 7.38301 7.38301 10.17826 0.003341 0.003341 -0.003341 -P 13.17103 10.24134 7.31994 0.000528 -0.000268 0.000268 -P 13.17103 7.31994 10.24134 0.000528 0.000268 -0.000268 -P 10.24134 13.17103 7.31994 -0.000268 0.000528 0.000268 -P 10.24134 7.31994 13.17103 -0.000268 0.000268 0.000528 -P 7.31994 13.17103 10.24134 0.000268 0.000528 -0.000268 -P 7.31994 10.24134 13.17103 0.000268 -0.000268 0.000528 -P 10.24134 10.24134 4.39024 -0.000268 -0.000268 -0.000528 -P 10.24134 4.39024 10.24134 -0.000268 -0.000528 -0.000268 -P 4.39024 10.24134 10.24134 -0.000528 -0.000268 -0.000268 -P 7.31994 7.31994 4.39024 0.000268 0.000268 -0.000528 -P 7.31994 4.39024 7.31994 0.000268 -0.000528 0.000268 -P 4.39024 7.31994 7.31994 -0.000528 0.000268 0.000268 -P 13.15747 13.15747 10.23995 -0.001784 -0.001784 0.001407 -P 13.15747 10.23995 13.15747 -0.001784 0.001407 -0.001784 -P 10.23995 13.15747 13.15747 0.001407 -0.001784 -0.001784 -P 13.15747 7.32132 4.4038 -0.001784 -0.001407 0.001784 -P 13.15747 4.4038 7.32132 -0.001784 0.001784 -0.001407 -P 7.32132 13.15747 4.4038 -0.001407 -0.001784 0.001784 -P 4.4038 13.15747 7.32132 0.001784 -0.001784 -0.001407 -P 7.32132 4.4038 13.15747 -0.001407 0.001784 -0.001784 -P 4.4038 7.32132 13.15747 0.001784 -0.001407 -0.001784 -P 10.23995 4.4038 4.4038 0.001407 0.001784 0.001784 -P 4.4038 10.23995 4.4038 0.001784 0.001407 0.001784 -P 4.4038 4.4038 10.23995 0.001784 0.001784 0.001407 -P 16.09789 10.24518 10.24518 0.001189 -0.000269 -0.000269 -P 10.24518 16.09789 10.24518 -0.000269 0.001189 -0.000269 -P 10.24518 10.24518 16.09789 -0.000269 -0.000269 0.001189 -P 16.09789 7.31609 7.31609 0.001189 0.000269 0.000269 -P 13.17051 13.17051 4.39077 -0.000377 -0.000377 0.000377 -P 13.17051 4.39077 13.17051 -0.000377 0.000377 -0.000377 -P 7.31609 16.09789 7.31609 0.000269 0.001189 0.000269 -P 7.31609 7.31609 16.09789 0.000269 0.000269 0.001189 -P 4.39077 13.17051 13.17051 0.000377 -0.000377 -0.000377 -P 10.24518 7.31609 1.46339 -0.000269 0.000269 -0.001189 -P 7.31609 10.24518 1.46339 0.000269 -0.000269 -0.001189 -P 10.24518 1.46339 7.31609 -0.000269 -0.001189 0.000269 -P 7.31609 1.46339 10.24518 0.000269 -0.001189 -0.000269 -P 1.46339 10.24518 7.31609 -0.001189 -0.000269 0.000269 -P 1.46339 7.31609 10.24518 -0.001189 0.000269 -0.000269 -P 4.39077 4.39077 4.39077 0.000377 0.000377 0.000377 -P 16.09679 13.17015 7.31763 -0.000388 -0.000424 0.000524 -P 13.17015 16.09679 7.31763 -0.000424 -0.000388 0.000524 -P 16.09679 7.31763 13.17015 -0.000388 0.000524 -0.000424 -P 13.17015 7.31763 16.09679 -0.000424 0.000524 -0.000388 -P 7.31763 16.09679 13.17015 0.000524 -0.000388 -0.000424 -P 7.31763 13.17015 16.09679 0.000524 -0.000424 -0.000388 -P 16.09679 10.24364 4.39113 -0.000388 -0.000524 0.000424 -P 16.09679 4.39113 10.24364 -0.000388 0.000424 -0.000524 -P 10.24364 16.09679 4.39113 -0.000524 -0.000388 0.000424 -P 10.24364 4.39113 16.09679 -0.000524 0.000424 -0.000388 -P 4.39113 16.09679 10.24364 0.000424 -0.000388 -0.000524 -P 4.39113 10.24364 16.09679 0.000424 -0.000524 -0.000388 -P 13.17015 10.24364 1.46448 -0.000424 -0.000524 0.000388 -P 10.24364 13.17015 1.46448 -0.000524 -0.000424 0.000388 -P 13.17015 1.46448 10.24364 -0.000424 0.000388 -0.000524 -P 10.24364 1.46448 13.17015 -0.000524 0.000388 -0.000424 -P 1.46448 13.17015 10.24364 0.000388 -0.000424 -0.000524 -P 1.46448 10.24364 13.17015 0.000388 -0.000524 -0.000424 -P 7.31763 4.39113 1.46448 0.000524 0.000424 0.000388 -P 7.31763 1.46448 4.39113 0.000524 0.000388 0.000424 -P 4.39113 7.31763 1.46448 0.000424 0.000524 0.000388 -P 4.39113 1.46448 7.31763 0.000424 0.000388 0.000524 -P 1.46448 7.31763 4.39113 0.000388 0.000524 0.000424 -P 1.46448 4.39113 7.31763 0.000388 0.000424 0.000524 -P 16.096 13.16935 13.16935 0.000143 -0.000178 -0.000178 -P 13.16935 16.096 13.16935 -0.000178 0.000143 -0.000178 -P 13.16935 13.16935 16.096 -0.000178 -0.000178 0.000143 -P 16.096 4.39193 4.39193 0.000143 0.000178 0.000178 -P 4.39193 16.096 4.39193 0.000178 0.000143 0.000178 -P 4.39193 4.39193 16.096 0.000178 0.000178 0.000143 -P 13.16935 4.39193 1.46527 -0.000178 0.000178 -0.000143 -P 13.16935 1.46527 4.39193 -0.000178 -0.000143 0.000178 -P 4.39193 13.16935 1.46527 0.000178 -0.000178 -0.000143 -P 1.46527 13.16935 4.39193 -0.000143 -0.000178 0.000178 -P 4.39193 1.46527 13.16935 0.000178 -0.000143 -0.000178 -P 1.46527 4.39193 13.16935 -0.000143 0.000178 -0.000178 -P 16.09551 16.09551 10.24312 -0.001353 -0.001353 -0.001004 -P 16.09551 10.24312 16.09551 -0.001353 -0.001004 -0.001353 -P 10.24312 16.09551 16.09551 -0.001004 -0.001353 -0.001353 -P 16.09551 7.31815 1.46577 -0.001353 0.001004 0.001353 -P 16.09551 1.46577 7.31815 -0.001353 0.001353 0.001004 -P 7.31815 16.09551 1.46577 0.001004 -0.001353 0.001353 -P 1.46577 16.09551 7.31815 0.001353 -0.001353 0.001004 -P 7.31815 1.46577 16.09551 0.001004 0.001353 -0.001353 -P 1.46577 7.31815 16.09551 0.001353 0.001004 -0.001353 -P 10.24312 1.46577 1.46577 -0.001004 0.001353 0.001353 -P 1.46577 10.24312 1.46577 0.001353 -0.001004 0.001353 -P 1.46577 1.46577 10.24312 0.001353 0.001353 -0.001004 -P 16.09775 16.09775 4.391 -0.000176 -0.000176 0.00052 -P 16.09775 4.391 16.09775 -0.000176 0.00052 -0.000176 -P 16.09775 13.17028 1.46353 -0.000176 -0.00052 0.000176 -P 4.391 16.09775 16.09775 0.00052 -0.000176 -0.000176 -P 13.17028 16.09775 1.46353 -0.00052 -0.000176 0.000176 -P 16.09775 1.46353 13.17028 -0.000176 0.000176 -0.00052 -P 13.17028 1.46353 16.09775 -0.00052 0.000176 -0.000176 -P 1.46353 16.09775 13.17028 0.000176 -0.000176 -0.00052 -P 1.46353 13.17028 16.09775 0.000176 -0.00052 -0.000176 -P 4.391 1.46353 1.46353 0.00052 0.000176 0.000176 -P 1.46353 4.391 1.46353 0.000176 0.00052 0.000176 -P 1.46353 1.46353 4.391 0.000176 0.000176 0.00052 -P 16.09749 16.09749 16.09749 -0.00022 -0.00022 -0.00022 -P 16.09749 1.46378 1.46378 -0.00022 0.00022 0.00022 -P 1.46378 16.09749 1.46378 0.00022 -0.00022 0.00022 -P 1.46378 1.46378 16.09749 0.00022 0.00022 -0.00022 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91927926 stress="-9.87212 0.0 -0.0 0.0 -9.87212 0.0 -0.0 0.0 -9.87212" pbc="T T T" -In 11.68793 11.68793 8.77577 -0.002167 -0.002167 -9.0e-6 -In 11.68793 8.77577 11.68793 -0.002167 -9.0e-6 -0.002167 -In 8.77577 11.68793 11.68793 -9.0e-6 -0.002167 -0.002167 -In 11.68793 8.7855 5.87334 -0.002167 9.0e-6 0.002167 -In 11.68793 5.87334 8.7855 -0.002167 0.002167 9.0e-6 -In 8.7855 11.68793 5.87334 9.0e-6 -0.002167 0.002167 -In 8.7855 5.87334 11.68793 9.0e-6 0.002167 -0.002167 -In 5.87334 11.68793 8.7855 0.002167 -0.002167 9.0e-6 -In 5.87334 8.7855 11.68793 0.002167 9.0e-6 -0.002167 -In 8.77577 5.87334 5.87334 -9.0e-6 0.002167 0.002167 -In 5.87334 8.77577 5.87334 0.002167 -9.0e-6 0.002167 -In 5.87334 5.87334 8.77577 0.002167 0.002167 -9.0e-6 -In 14.6393 8.78064 8.78064 0.002097 0.0 -0.0 -In 8.78064 14.6393 8.78064 -0.0 0.002097 -0.0 -In 8.78064 8.78064 14.6393 -0.0 0.0 0.002097 -In 8.78064 8.78064 2.92197 -0.0 0.0 -0.002097 -In 8.78064 2.92197 8.78064 -0.0 -0.002097 -0.0 -In 2.92197 8.78064 8.78064 -0.002097 0.0 -0.0 -In 14.62937 11.70638 11.70638 0.002389 0.001134 0.001134 -In 11.70638 14.62937 11.70638 0.001134 0.002389 0.001134 -In 11.70638 11.70638 14.62937 0.001134 0.001134 0.002389 -In 14.63373 11.70724 5.85404 0.002185 0.001794 -0.001794 -In 11.70724 14.63373 5.85404 0.001794 0.002185 -0.001794 -In 14.63373 5.85404 11.70724 0.002185 -0.001794 0.001794 -In 11.70724 5.85404 14.63373 0.001794 -0.001794 0.002185 -In 5.85404 14.63373 11.70724 -0.001794 0.002185 0.001794 -In 5.85404 11.70724 14.63373 -0.001794 0.001794 0.002185 -In 14.62937 5.85489 5.85489 0.002389 -0.001134 -0.001134 -In 11.70724 11.70724 2.92754 0.001794 0.001794 -0.002185 -In 11.70724 2.92754 11.70724 0.001794 -0.002185 0.001794 -In 5.85489 14.62937 5.85489 -0.001134 0.002389 -0.001134 -In 5.85489 5.85489 14.62937 -0.001134 -0.001134 0.002389 -In 2.92754 11.70724 11.70724 -0.002185 0.001794 0.001794 -In 11.70638 5.85489 2.9319 0.001134 -0.001134 -0.002389 -In 11.70638 2.9319 5.85489 0.001134 -0.002389 -0.001134 -In 5.85489 11.70638 2.9319 -0.001134 0.001134 -0.002389 -In 2.9319 11.70638 5.85489 -0.002389 0.001134 -0.001134 -In 5.85489 2.9319 11.70638 -0.001134 -0.002389 0.001134 -In 2.9319 5.85489 11.70638 -0.002389 -0.001134 0.001134 -In 5.85404 5.85404 2.92754 -0.001794 -0.001794 -0.002185 -In 5.85404 2.92754 5.85404 -0.001794 -0.002185 -0.001794 -In 2.92754 5.85404 5.85404 -0.002185 -0.001794 -0.001794 -In 14.62778 14.62778 8.78249 -0.000175 -0.000175 0.000499 -In 14.62778 8.78249 14.62778 -0.000175 0.000499 -0.000175 -In 8.78249 14.62778 14.62778 0.000499 -0.000175 -0.000175 -In 14.62778 8.77879 2.9335 -0.000175 -0.000499 0.000175 -In 14.62778 2.9335 8.77879 -0.000175 0.000175 -0.000499 -In 8.77879 14.62778 2.9335 -0.000499 -0.000175 0.000175 -In 8.77879 2.9335 14.62778 -0.000499 0.000175 -0.000175 -In 2.9335 14.62778 8.77879 0.000175 -0.000175 -0.000499 -In 2.9335 8.77879 14.62778 0.000175 -0.000499 -0.000175 -In 8.78249 2.9335 2.9335 0.000499 0.000175 0.000175 -In 2.9335 8.78249 2.9335 0.000175 0.000499 0.000175 -In 2.9335 2.9335 8.78249 0.000175 0.000175 0.000499 -In 0.0 11.70733 8.78064 -0.0 0.002527 -0.0 -In 0.0 8.78064 11.70733 -0.0 0.0 0.002527 -In 11.70733 0.0 8.78064 0.002527 0.0 -0.0 -In 8.78064 0.0 11.70733 -0.0 0.0 0.002527 -In 11.70733 8.78064 -0.0 0.002527 0.0 -0.0 -In 8.78064 11.70733 -0.0 -0.0 0.002527 -0.0 -In 0.0 8.78064 5.85394 -0.0 0.0 -0.002527 -In 0.0 5.85394 8.78064 -0.0 -0.002527 -0.0 -In 8.78064 0.0 5.85394 -0.0 0.0 -0.002527 -In 5.85394 0.0 8.78064 -0.002527 0.0 -0.0 -In 8.78064 5.85394 -0.0 -0.0 -0.002527 -0.0 -In 5.85394 8.78064 -0.0 -0.002527 0.0 -0.0 -In 14.63358 14.63358 14.63358 0.001589 0.001589 0.001589 -In 14.63445 14.63445 2.92682 0.002006 0.002006 -0.002006 -In 14.63445 2.92682 14.63445 0.002006 -0.002006 0.002006 -In 2.92682 14.63445 14.63445 -0.002006 0.002006 0.002006 -In 14.63358 2.92769 2.92769 0.001589 -0.001589 -0.001589 -In 2.92769 14.63358 2.92769 -0.001589 0.001589 -0.001589 -In 2.92769 2.92769 14.63358 -0.001589 -0.001589 0.001589 -In 2.92682 2.92682 2.92682 -0.002006 -0.002006 -0.002006 -In 17.56066 14.63356 11.70673 -0.000232 0.002204 0.001788 -In 17.56066 11.70673 14.63356 -0.000232 0.001788 0.002204 -In 14.63356 17.56066 11.70673 0.002204 -0.000232 0.001788 -In 14.63356 11.70673 17.56066 0.002204 0.001788 -0.000232 -In 11.70673 17.56066 14.63356 0.001788 -0.000232 0.002204 -In 11.70673 14.63356 17.56066 0.001788 0.002204 -0.000232 -In 0.00061 14.63356 5.85454 0.000232 0.002204 -0.001788 -In 14.63356 0.00061 5.85454 0.002204 0.000232 -0.001788 -In 0.00061 5.85454 14.63356 0.000232 -0.001788 0.002204 -In 14.63356 5.85454 0.00061 0.002204 -0.001788 0.000232 -In 0.00061 11.70673 2.92771 0.000232 0.001788 -0.002204 -In 5.85454 0.00061 14.63356 -0.001788 0.000232 0.002204 -In 5.85454 14.63356 0.00061 -0.001788 0.002204 0.000232 -In 11.70673 0.00061 2.92771 0.001788 0.000232 -0.002204 -In 0.00061 2.92771 11.70673 0.000232 -0.002204 0.001788 -In 11.70673 2.92771 0.00061 0.001788 -0.002204 0.000232 -In 17.56066 5.85454 2.92771 -0.000232 -0.001788 -0.002204 -In 2.92771 0.00061 11.70673 -0.002204 0.000232 0.001788 -In 17.56066 2.92771 5.85454 -0.000232 -0.002204 -0.001788 -In 2.92771 11.70673 0.00061 -0.002204 0.001788 0.000232 -In 5.85454 17.56066 2.92771 -0.001788 -0.000232 -0.002204 -In 2.92771 17.56066 5.85454 -0.002204 -0.000232 -0.001788 -In 5.85454 2.92771 17.56066 -0.001788 -0.002204 -0.000232 -In 2.92771 5.85454 17.56066 -0.002204 -0.001788 -0.000232 -In 0.0 0.0 8.78064 -0.0 0.0 -0.0 -In 0.0 8.78064 -0.0 -0.0 0.0 -0.0 -In 8.78064 0.0 -0.0 -0.0 0.0 -0.0 -In 0.0 0.0 14.63411 -0.0 0.0 0.001747 -In 0.0 14.63411 -0.0 -0.0 0.001747 -0.0 -In 14.63411 0.0 -0.0 0.001747 0.0 -0.0 -In 0.0 0.0 2.92717 -0.0 0.0 -0.001747 -In 0.0 2.92717 -0.0 -0.0 -0.001747 -0.0 -In 2.92717 0.0 -0.0 -0.001747 0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 -P 10.17665 10.17665 10.17665 0.004354 0.004354 0.004354 -P 10.17665 7.38463 7.38463 0.004354 -0.004354 -0.004354 -P 7.38463 10.17665 7.38463 -0.004354 0.004354 -0.004354 -P 7.38463 7.38463 10.17665 -0.004354 -0.004354 0.004354 -P 13.17144 10.24132 7.31995 -0.003023 -0.001548 0.001548 -P 13.17144 7.31995 10.24132 -0.003023 0.001548 -0.001548 -P 10.24132 13.17144 7.31995 -0.001548 -0.003023 0.001548 -P 10.24132 7.31995 13.17144 -0.001548 0.001548 -0.003023 -P 7.31995 13.17144 10.24132 0.001548 -0.003023 -0.001548 -P 7.31995 10.24132 13.17144 0.001548 -0.001548 -0.003023 -P 10.24132 10.24132 4.38984 -0.001548 -0.001548 0.003023 -P 10.24132 4.38984 10.24132 -0.001548 0.003023 -0.001548 -P 4.38984 10.24132 10.24132 0.003023 -0.001548 -0.001548 -P 7.31995 7.31995 4.38984 0.001548 0.001548 0.003023 -P 7.31995 4.38984 7.31995 0.001548 0.003023 0.001548 -P 4.38984 7.31995 7.31995 0.003023 0.001548 0.001548 -P 13.15688 13.15688 10.24035 -0.00434 -0.00434 -0.003813 -P 13.15688 10.24035 13.15688 -0.00434 -0.003813 -0.00434 -P 10.24035 13.15688 13.15688 -0.003813 -0.00434 -0.00434 -P 13.15688 7.32093 4.40439 -0.00434 0.003813 0.00434 -P 13.15688 4.40439 7.32093 -0.00434 0.00434 0.003813 -P 7.32093 13.15688 4.40439 0.003813 -0.00434 0.00434 -P 4.40439 13.15688 7.32093 0.00434 -0.00434 0.003813 -P 7.32093 4.40439 13.15688 0.003813 0.00434 -0.00434 -P 4.40439 7.32093 13.15688 0.00434 0.003813 -0.00434 -P 10.24035 4.40439 4.40439 -0.003813 0.00434 0.00434 -P 4.40439 10.24035 4.40439 0.00434 -0.003813 0.00434 -P 4.40439 4.40439 10.24035 0.00434 0.00434 -0.003813 -P 16.09816 10.24519 10.24519 -0.000517 -0.000789 -0.000789 -P 10.24519 16.09816 10.24519 -0.000789 -0.000517 -0.000789 -P 10.24519 10.24519 16.09816 -0.000789 -0.000789 -0.000517 -P 16.09816 7.31609 7.31609 -0.000517 0.000789 0.000789 -P 13.17046 13.17046 4.39081 -0.0019 -0.0019 0.0019 -P 13.17046 4.39081 13.17046 -0.0019 0.0019 -0.0019 -P 7.31609 16.09816 7.31609 0.000789 -0.000517 0.000789 -P 7.31609 7.31609 16.09816 0.000789 0.000789 -0.000517 -P 4.39081 13.17046 13.17046 0.0019 -0.0019 -0.0019 -P 10.24519 7.31609 1.46312 -0.000789 0.000789 0.000517 -P 7.31609 10.24519 1.46312 0.000789 -0.000789 0.000517 -P 10.24519 1.46312 7.31609 -0.000789 0.000517 0.000789 -P 7.31609 1.46312 10.24519 0.000789 0.000517 -0.000789 -P 1.46312 10.24519 7.31609 0.000517 -0.000789 0.000789 -P 1.46312 7.31609 10.24519 0.000517 0.000789 -0.000789 -P 4.39081 4.39081 4.39081 0.0019 0.0019 0.0019 -P 16.09672 13.17012 7.31765 -0.001459 -0.001462 0.001783 -P 13.17012 16.09672 7.31765 -0.001462 -0.001459 0.001783 -P 16.09672 7.31765 13.17012 -0.001459 0.001783 -0.001462 -P 13.17012 7.31765 16.09672 -0.001462 0.001783 -0.001459 -P 7.31765 16.09672 13.17012 0.001783 -0.001459 -0.001462 -P 7.31765 13.17012 16.09672 0.001783 -0.001462 -0.001459 -P 16.09672 10.24362 4.39116 -0.001459 -0.001783 0.001462 -P 16.09672 4.39116 10.24362 -0.001459 0.001462 -0.001783 -P 10.24362 16.09672 4.39116 -0.001783 -0.001459 0.001462 -P 10.24362 4.39116 16.09672 -0.001783 0.001462 -0.001459 -P 4.39116 16.09672 10.24362 0.001462 -0.001459 -0.001783 -P 4.39116 10.24362 16.09672 0.001462 -0.001783 -0.001459 -P 13.17012 10.24362 1.46455 -0.001462 -0.001783 0.001459 -P 10.24362 13.17012 1.46455 -0.001783 -0.001462 0.001459 -P 13.17012 1.46455 10.24362 -0.001462 0.001459 -0.001783 -P 10.24362 1.46455 13.17012 -0.001783 0.001459 -0.001462 -P 1.46455 13.17012 10.24362 0.001459 -0.001462 -0.001783 -P 1.46455 10.24362 13.17012 0.001459 -0.001783 -0.001462 -P 7.31765 4.39116 1.46455 0.001783 0.001462 0.001459 -P 7.31765 1.46455 4.39116 0.001783 0.001459 0.001462 -P 4.39116 7.31765 1.46455 0.001462 0.001783 0.001459 -P 4.39116 1.46455 7.31765 0.001462 0.001459 0.001783 -P 1.46455 7.31765 4.39116 0.001459 0.001783 0.001462 -P 1.46455 4.39116 7.31765 0.001459 0.001462 0.001783 -P 16.09583 13.16924 13.16924 -0.00023 -0.002556 -0.002556 -P 13.16924 16.09583 13.16924 -0.002556 -0.00023 -0.002556 -P 13.16924 13.16924 16.09583 -0.002556 -0.002556 -0.00023 -P 16.09583 4.39204 4.39204 -0.00023 0.002556 0.002556 -P 4.39204 16.09583 4.39204 0.002556 -0.00023 0.002556 -P 4.39204 4.39204 16.09583 0.002556 0.002556 -0.00023 -P 13.16924 4.39204 1.46544 -0.002556 0.002556 0.00023 -P 13.16924 1.46544 4.39204 -0.002556 0.00023 0.002556 -P 4.39204 13.16924 1.46544 0.002556 -0.002556 0.00023 -P 1.46544 13.16924 4.39204 0.00023 -0.002556 0.002556 -P 4.39204 1.46544 13.16924 0.002556 0.00023 -0.002556 -P 1.46544 4.39204 13.16924 0.00023 0.002556 -0.002556 -P 16.09515 16.09515 10.24293 -0.001485 -0.001485 -0.002972 -P 16.09515 10.24293 16.09515 -0.001485 -0.002972 -0.001485 -P 10.24293 16.09515 16.09515 -0.002972 -0.001485 -0.001485 -P 16.09515 7.31835 1.46612 -0.001485 0.002972 0.001485 -P 16.09515 1.46612 7.31835 -0.001485 0.001485 0.002972 -P 7.31835 16.09515 1.46612 0.002972 -0.001485 0.001485 -P 1.46612 16.09515 7.31835 0.001485 -0.001485 0.002972 -P 7.31835 1.46612 16.09515 0.002972 0.001485 -0.001485 -P 1.46612 7.31835 16.09515 0.001485 0.002972 -0.001485 -P 10.24293 1.46612 1.46612 -0.002972 0.001485 0.001485 -P 1.46612 10.24293 1.46612 0.001485 -0.002972 0.001485 -P 1.46612 1.46612 10.24293 0.001485 0.001485 -0.002972 -P 16.09779 16.09779 4.39098 -0.001609 -0.001609 0.00386 -P 16.09779 4.39098 16.09779 -0.001609 0.00386 -0.001609 -P 16.09779 13.17029 1.46348 -0.001609 -0.00386 0.001609 -P 4.39098 16.09779 16.09779 0.00386 -0.001609 -0.001609 -P 13.17029 16.09779 1.46348 -0.00386 -0.001609 0.001609 -P 16.09779 1.46348 13.17029 -0.001609 0.001609 -0.00386 -P 13.17029 1.46348 16.09779 -0.00386 0.001609 -0.001609 -P 1.46348 16.09779 13.17029 0.001609 -0.001609 -0.00386 -P 1.46348 13.17029 16.09779 0.001609 -0.00386 -0.001609 -P 4.39098 1.46348 1.46348 0.00386 0.001609 0.001609 -P 1.46348 4.39098 1.46348 0.001609 0.00386 0.001609 -P 1.46348 1.46348 4.39098 0.001609 0.001609 0.00386 -P 16.0975 16.0975 16.0975 -0.001817 -0.001817 -0.001817 -P 16.0975 1.46378 1.46378 -0.001817 0.001817 0.001817 -P 1.46378 16.0975 1.46378 0.001817 -0.001817 0.001817 -P 1.46378 1.46378 16.0975 0.001817 0.001817 -0.001817 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91934346 stress="-9.87293 0.0 0.0 0.0 -9.87293 0.0 0.0 0.0 -9.87293" pbc="T T T" -In 11.6876 11.6876 8.77565 -0.001444 -0.001444 -0.000282 -In 11.6876 8.77565 11.6876 -0.001444 -0.000282 -0.001444 -In 8.77565 11.6876 11.6876 -0.000282 -0.001444 -0.001444 -In 11.6876 8.78562 5.87367 -0.001444 0.000282 0.001444 -In 11.6876 5.87367 8.78562 -0.001444 0.001444 0.000282 -In 8.78562 11.6876 5.87367 0.000282 -0.001444 0.001444 -In 8.78562 5.87367 11.6876 0.000282 0.001444 -0.001444 -In 5.87367 11.6876 8.78562 0.001444 -0.001444 0.000282 -In 5.87367 8.78562 11.6876 0.001444 0.000282 -0.001444 -In 8.77565 5.87367 5.87367 -0.000282 0.001444 0.001444 -In 5.87367 8.77565 5.87367 0.001444 -0.000282 0.001444 -In 5.87367 5.87367 8.77565 0.001444 0.001444 -0.000282 -In 14.6395 8.78064 8.78064 0.000987 0.0 -0.0 -In 8.78064 14.6395 8.78064 -0.0 0.000987 -0.0 -In 8.78064 8.78064 14.6395 -0.0 0.0 0.000987 -In 8.78064 8.78064 2.92177 -0.0 0.0 -0.000987 -In 8.78064 2.92177 8.78064 -0.0 -0.000987 -0.0 -In 2.92177 8.78064 8.78064 -0.000987 0.0 -0.0 -In 14.62938 11.70631 11.70631 0.001319 0.000621 0.000621 -In 11.70631 14.62938 11.70631 0.000621 0.001319 0.000621 -In 11.70631 11.70631 14.62938 0.000621 0.000621 0.001319 -In 14.63381 11.70729 5.85398 0.001189 0.000863 -0.000863 -In 11.70729 14.63381 5.85398 0.000863 0.001189 -0.000863 -In 14.63381 5.85398 11.70729 0.001189 -0.000863 0.000863 -In 11.70729 5.85398 14.63381 0.000863 -0.000863 0.001189 -In 5.85398 14.63381 11.70729 -0.000863 0.001189 0.000863 -In 5.85398 11.70729 14.63381 -0.000863 0.000863 0.001189 -In 14.62938 5.85497 5.85497 0.001319 -0.000621 -0.000621 -In 11.70729 11.70729 2.92746 0.000863 0.000863 -0.001189 -In 11.70729 2.92746 11.70729 0.000863 -0.001189 0.000863 -In 5.85497 14.62938 5.85497 -0.000621 0.001319 -0.000621 -In 5.85497 5.85497 14.62938 -0.000621 -0.000621 0.001319 -In 2.92746 11.70729 11.70729 -0.001189 0.000863 0.000863 -In 11.70631 5.85497 2.9319 0.000621 -0.000621 -0.001319 -In 11.70631 2.9319 5.85497 0.000621 -0.001319 -0.000621 -In 5.85497 11.70631 2.9319 -0.000621 0.000621 -0.001319 -In 2.9319 11.70631 5.85497 -0.001319 0.000621 -0.000621 -In 5.85497 2.9319 11.70631 -0.000621 -0.001319 0.000621 -In 2.9319 5.85497 11.70631 -0.001319 -0.000621 0.000621 -In 5.85398 5.85398 2.92746 -0.000863 -0.000863 -0.001189 -In 5.85398 2.92746 5.85398 -0.000863 -0.001189 -0.000863 -In 2.92746 5.85398 5.85398 -0.001189 -0.000863 -0.000863 -In 14.62748 14.62748 8.78257 -0.000538 -0.000538 0.000391 -In 14.62748 8.78257 14.62748 -0.000538 0.000391 -0.000538 -In 8.78257 14.62748 14.62748 0.000391 -0.000538 -0.000538 -In 14.62748 8.77871 2.9338 -0.000538 -0.000391 0.000538 -In 14.62748 2.9338 8.77871 -0.000538 0.000538 -0.000391 -In 8.77871 14.62748 2.9338 -0.000391 -0.000538 0.000538 -In 8.77871 2.9338 14.62748 -0.000391 0.000538 -0.000538 -In 2.9338 14.62748 8.77871 0.000538 -0.000538 -0.000391 -In 2.9338 8.77871 14.62748 0.000538 -0.000391 -0.000538 -In 8.78257 2.9338 2.9338 0.000391 0.000538 0.000538 -In 2.9338 8.78257 2.9338 0.000538 0.000391 0.000538 -In 2.9338 2.9338 8.78257 0.000538 0.000538 0.000391 -In -0.0 11.70744 8.78064 -0.0 0.001565 -0.0 -In -0.0 8.78064 11.70744 -0.0 0.0 0.001565 -In 11.70744 0.0 8.78064 0.001565 0.0 -0.0 -In 8.78064 0.0 11.70744 -0.0 0.0 0.001565 -In 11.70744 8.78064 -0.0 0.001565 0.0 -0.0 -In 8.78064 11.70744 -0.0 -0.0 0.001565 -0.0 -In -0.0 8.78064 5.85384 -0.0 0.0 -0.001565 -In -0.0 5.85384 8.78064 -0.0 -0.001565 -0.0 -In 8.78064 0.0 5.85384 -0.0 0.0 -0.001565 -In 5.85384 0.0 8.78064 -0.001565 0.0 -0.0 -In 8.78064 5.85384 -0.0 -0.0 -0.001565 -0.0 -In 5.85384 8.78064 -0.0 -0.001565 0.0 -0.0 -In 14.63356 14.63356 14.63356 0.000556 0.000556 0.000556 -In 14.63447 14.63447 2.9268 0.001159 0.001159 -0.001159 -In 14.63447 2.9268 14.63447 0.001159 -0.001159 0.001159 -In 2.9268 14.63447 14.63447 -0.001159 0.001159 0.001159 -In 14.63356 2.92771 2.92771 0.000556 -0.000556 -0.000556 -In 2.92771 14.63356 2.92771 -0.000556 0.000556 -0.000556 -In 2.92771 2.92771 14.63356 -0.000556 -0.000556 0.000556 -In 2.9268 2.9268 2.9268 -0.001159 -0.001159 -0.001159 -In 17.5606 14.63359 11.70672 -0.000166 0.001403 0.000526 -In 17.5606 11.70672 14.63359 -0.000166 0.000526 0.001403 -In 14.63359 17.5606 11.70672 0.001403 -0.000166 0.000526 -In 14.63359 11.70672 17.5606 0.001403 0.000526 -0.000166 -In 11.70672 17.5606 14.63359 0.000526 -0.000166 0.001403 -In 11.70672 14.63359 17.5606 0.000526 0.001403 -0.000166 -In 0.00068 14.63359 5.85456 0.000166 0.001403 -0.000526 -In 14.63359 0.00068 5.85456 0.001403 0.000166 -0.000526 -In 0.00068 5.85456 14.63359 0.000166 -0.000526 0.001403 -In 14.63359 5.85456 0.00068 0.001403 -0.000526 0.000166 -In 0.00068 11.70672 2.92768 0.000166 0.000526 -0.001403 -In 5.85456 0.00068 14.63359 -0.000526 0.000166 0.001403 -In 5.85456 14.63359 0.00068 -0.000526 0.001403 0.000166 -In 11.70672 0.00068 2.92768 0.000526 0.000166 -0.001403 -In 0.00068 2.92768 11.70672 0.000166 -0.001403 0.000526 -In 11.70672 2.92768 0.00068 0.000526 -0.001403 0.000166 -In 17.5606 5.85456 2.92768 -0.000166 -0.000526 -0.001403 -In 2.92768 0.00068 11.70672 -0.001403 0.000166 0.000526 -In 17.5606 2.92768 5.85456 -0.000166 -0.001403 -0.000526 -In 2.92768 11.70672 0.00068 -0.001403 0.000526 0.000166 -In 5.85456 17.5606 2.92768 -0.000526 -0.000166 -0.001403 -In 2.92768 17.5606 5.85456 -0.001403 -0.000166 -0.000526 -In 5.85456 2.92768 17.5606 -0.000526 -0.001403 -0.000166 -In 2.92768 5.85456 17.5606 -0.001403 -0.000526 -0.000166 -In -0.0 0.0 8.78064 -0.0 0.0 -0.0 -In -0.0 8.78064 -0.0 -0.0 0.0 -0.0 -In 8.78064 0.0 -0.0 -0.0 0.0 -0.0 -In -0.0 0.0 14.63413 -0.0 0.0 0.000582 -In -0.0 14.63413 -0.0 -0.0 0.000582 -0.0 -In 14.63413 0.0 -0.0 0.000582 0.0 -0.0 -In -0.0 0.0 2.92715 -0.0 0.0 -0.000582 -In -0.0 2.92715 -0.0 -0.0 -0.000582 -0.0 -In 2.92715 0.0 -0.0 -0.000582 0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 -P 10.17633 10.17633 10.17633 0.005074 0.005074 0.005074 -P 10.17633 7.38494 7.38494 0.005074 -0.005074 -0.005074 -P 7.38494 10.17633 7.38494 -0.005074 0.005074 -0.005074 -P 7.38494 7.38494 10.17633 -0.005074 -0.005074 0.005074 -P 13.17143 10.24125 7.32002 -0.002277 -0.00099 0.00099 -P 13.17143 7.32002 10.24125 -0.002277 0.00099 -0.00099 -P 10.24125 13.17143 7.32002 -0.00099 -0.002277 0.00099 -P 10.24125 7.32002 13.17143 -0.00099 0.00099 -0.002277 -P 7.32002 13.17143 10.24125 0.00099 -0.002277 -0.00099 -P 7.32002 10.24125 13.17143 0.00099 -0.00099 -0.002277 -P 10.24125 10.24125 4.38984 -0.00099 -0.00099 0.002277 -P 10.24125 4.38984 10.24125 -0.00099 0.002277 -0.00099 -P 4.38984 10.24125 10.24125 0.002277 -0.00099 -0.00099 -P 7.32002 7.32002 4.38984 0.00099 0.00099 0.002277 -P 7.32002 4.38984 7.32002 0.00099 0.002277 0.00099 -P 4.38984 7.32002 7.32002 0.002277 0.00099 0.00099 -P 13.1565 13.1565 10.2403 -0.003339 -0.003339 -0.003507 -P 13.1565 10.2403 13.1565 -0.003339 -0.003507 -0.003339 -P 10.2403 13.1565 13.1565 -0.003507 -0.003339 -0.003339 -P 13.1565 7.32097 4.40477 -0.003339 0.003507 0.003339 -P 13.1565 4.40477 7.32097 -0.003339 0.003339 0.003507 -P 7.32097 13.1565 4.40477 0.003507 -0.003339 0.003339 -P 4.40477 13.1565 7.32097 0.003339 -0.003339 0.003507 -P 7.32097 4.40477 13.1565 0.003507 0.003339 -0.003339 -P 4.40477 7.32097 13.1565 0.003339 0.003507 -0.003339 -P 10.2403 4.40477 4.40477 -0.003507 0.003339 0.003339 -P 4.40477 10.2403 4.40477 0.003339 -0.003507 0.003339 -P 4.40477 4.40477 10.2403 0.003339 0.003339 -0.003507 -P 16.09822 10.24516 10.24516 -0.000108 -0.000328 -0.000328 -P 10.24516 16.09822 10.24516 -0.000328 -0.000108 -0.000328 -P 10.24516 10.24516 16.09822 -0.000328 -0.000328 -0.000108 -P 16.09822 7.31612 7.31612 -0.000108 0.000328 0.000328 -P 13.17036 13.17036 4.39091 -0.000712 -0.000712 0.000712 -P 13.17036 4.39091 13.17036 -0.000712 0.000712 -0.000712 -P 7.31612 16.09822 7.31612 0.000328 -0.000108 0.000328 -P 7.31612 7.31612 16.09822 0.000328 0.000328 -0.000108 -P 4.39091 13.17036 13.17036 0.000712 -0.000712 -0.000712 -P 10.24516 7.31612 1.46305 -0.000328 0.000328 0.000108 -P 7.31612 10.24516 1.46305 0.000328 -0.000328 0.000108 -P 10.24516 1.46305 7.31612 -0.000328 0.000108 0.000328 -P 7.31612 1.46305 10.24516 0.000328 0.000108 -0.000328 -P 1.46305 10.24516 7.31612 0.000108 -0.000328 0.000328 -P 1.46305 7.31612 10.24516 0.000108 0.000328 -0.000328 -P 4.39091 4.39091 4.39091 0.000712 0.000712 0.000712 -P 16.09664 13.17005 7.31773 -0.000784 -0.000253 0.000949 -P 13.17005 16.09664 7.31773 -0.000253 -0.000784 0.000949 -P 16.09664 7.31773 13.17005 -0.000784 0.000949 -0.000253 -P 13.17005 7.31773 16.09664 -0.000253 0.000949 -0.000784 -P 7.31773 16.09664 13.17005 0.000949 -0.000784 -0.000253 -P 7.31773 13.17005 16.09664 0.000949 -0.000253 -0.000784 -P 16.09664 10.24354 4.39123 -0.000784 -0.000949 0.000253 -P 16.09664 4.39123 10.24354 -0.000784 0.000253 -0.000949 -P 10.24354 16.09664 4.39123 -0.000949 -0.000784 0.000253 -P 10.24354 4.39123 16.09664 -0.000949 0.000253 -0.000784 -P 4.39123 16.09664 10.24354 0.000253 -0.000784 -0.000949 -P 4.39123 10.24354 16.09664 0.000253 -0.000949 -0.000784 -P 13.17005 10.24354 1.46464 -0.000253 -0.000949 0.000784 -P 10.24354 13.17005 1.46464 -0.000949 -0.000253 0.000784 -P 13.17005 1.46464 10.24354 -0.000253 0.000784 -0.000949 -P 10.24354 1.46464 13.17005 -0.000949 0.000784 -0.000253 -P 1.46464 13.17005 10.24354 0.000784 -0.000253 -0.000949 -P 1.46464 10.24354 13.17005 0.000784 -0.000949 -0.000253 -P 7.31773 4.39123 1.46464 0.000949 0.000253 0.000784 -P 7.31773 1.46464 4.39123 0.000949 0.000784 0.000253 -P 4.39123 7.31773 1.46464 0.000253 0.000949 0.000784 -P 4.39123 1.46464 7.31773 0.000253 0.000784 0.000949 -P 1.46464 7.31773 4.39123 0.000784 0.000949 0.000253 -P 1.46464 4.39123 7.31773 0.000784 0.000253 0.000949 -P 16.09577 13.16909 13.16909 0.000113 -0.001413 -0.001413 -P 13.16909 16.09577 13.16909 -0.001413 0.000113 -0.001413 -P 13.16909 13.16909 16.09577 -0.001413 -0.001413 0.000113 -P 16.09577 4.39218 4.39218 0.000113 0.001413 0.001413 -P 4.39218 16.09577 4.39218 0.001413 0.000113 0.001413 -P 4.39218 4.39218 16.09577 0.001413 0.001413 0.000113 -P 13.16909 4.39218 1.46551 -0.001413 0.001413 -0.000113 -P 13.16909 1.46551 4.39218 -0.001413 -0.000113 0.001413 -P 4.39218 13.16909 1.46551 0.001413 -0.001413 -0.000113 -P 1.46551 13.16909 4.39218 -0.000113 -0.001413 0.001413 -P 4.39218 1.46551 13.16909 0.001413 -0.000113 -0.001413 -P 1.46551 4.39218 13.16909 -0.000113 0.001413 -0.001413 -P 16.09498 16.09498 10.24273 -0.000767 -0.000767 -0.002087 -P 16.09498 10.24273 16.09498 -0.000767 -0.002087 -0.000767 -P 10.24273 16.09498 16.09498 -0.002087 -0.000767 -0.000767 -P 16.09498 7.31854 1.4663 -0.000767 0.002087 0.000767 -P 16.09498 1.4663 7.31854 -0.000767 0.000767 0.002087 -P 7.31854 16.09498 1.4663 0.002087 -0.000767 0.000767 -P 1.4663 16.09498 7.31854 0.000767 -0.000767 0.002087 -P 7.31854 1.4663 16.09498 0.002087 0.000767 -0.000767 -P 1.4663 7.31854 16.09498 0.000767 0.002087 -0.000767 -P 10.24273 1.4663 1.4663 -0.002087 0.000767 0.000767 -P 1.4663 10.24273 1.4663 0.000767 -0.002087 0.000767 -P 1.4663 1.4663 10.24273 0.000767 0.000767 -0.002087 -P 16.09774 16.09774 4.39115 -0.000868 -0.000868 0.002315 -P 16.09774 4.39115 16.09774 -0.000868 0.002315 -0.000868 -P 16.09774 13.17013 1.46354 -0.000868 -0.002315 0.000868 -P 4.39115 16.09774 16.09774 0.002315 -0.000868 -0.000868 -P 13.17013 16.09774 1.46354 -0.002315 -0.000868 0.000868 -P 16.09774 1.46354 13.17013 -0.000868 0.000868 -0.002315 -P 13.17013 1.46354 16.09774 -0.002315 0.000868 -0.000868 -P 1.46354 16.09774 13.17013 0.000868 -0.000868 -0.002315 -P 1.46354 13.17013 16.09774 0.000868 -0.002315 -0.000868 -P 4.39115 1.46354 1.46354 0.002315 0.000868 0.000868 -P 1.46354 4.39115 1.46354 0.000868 0.002315 0.000868 -P 1.46354 1.46354 4.39115 0.000868 0.000868 0.002315 -P 16.09742 16.09742 16.09742 -0.001116 -0.001116 -0.001116 -P 16.09742 1.46385 1.46385 -0.001116 0.001116 0.001116 -P 1.46385 16.09742 1.46385 0.001116 -0.001116 0.001116 -P 1.46385 1.46385 16.09742 0.001116 0.001116 -0.001116 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91935923 stress="-9.87464 0.0 -0.0 0.0 -9.87464 0.0 -0.0 0.0 -9.87464" pbc="T T T" -In 11.68711 11.68711 8.77548 -0.000347 -0.000347 -0.000692 -In 11.68711 8.77548 11.68711 -0.000347 -0.000692 -0.000347 -In 8.77548 11.68711 11.68711 -0.000692 -0.000347 -0.000347 -In 11.68711 8.7858 5.87416 -0.000347 0.000692 0.000347 -In 11.68711 5.87416 8.7858 -0.000347 0.000347 0.000692 -In 8.7858 11.68711 5.87416 0.000692 -0.000347 0.000347 -In 8.7858 5.87416 11.68711 0.000692 0.000347 -0.000347 -In 5.87416 11.68711 8.7858 0.000347 -0.000347 0.000692 -In 5.87416 8.7858 11.68711 0.000347 0.000692 -0.000347 -In 8.77548 5.87416 5.87416 -0.000692 0.000347 0.000347 -In 5.87416 8.77548 5.87416 0.000347 -0.000692 0.000347 -In 5.87416 5.87416 8.77548 0.000347 0.000347 -0.000692 -In 14.6398 8.78064 8.78064 -0.000922 -0.0 0.0 -In 8.78064 14.6398 8.78064 0.0 -0.000922 0.0 -In 8.78064 8.78064 14.6398 0.0 -0.0 -0.000922 -In 8.78064 8.78064 2.92147 0.0 -0.0 0.000922 -In 8.78064 2.92147 8.78064 0.0 0.000922 0.0 -In 2.92147 8.78064 8.78064 0.000922 -0.0 0.0 -In 14.62938 11.70619 11.70619 -0.000269 -0.000178 -0.000178 -In 11.70619 14.62938 11.70619 -0.000178 -0.000269 -0.000178 -In 11.70619 11.70619 14.62938 -0.000178 -0.000178 -0.000269 -In 14.63394 11.70737 5.8539 -0.000394 -0.000621 0.000621 -In 11.70737 14.63394 5.8539 -0.000621 -0.000394 0.000621 -In 14.63394 5.8539 11.70737 -0.000394 0.000621 -0.000621 -In 11.70737 5.8539 14.63394 -0.000621 0.000621 -0.000394 -In 5.8539 14.63394 11.70737 0.000621 -0.000394 -0.000621 -In 5.8539 11.70737 14.63394 0.000621 -0.000621 -0.000394 -In 14.62938 5.85508 5.85508 -0.000269 0.000178 0.000178 -In 11.70737 11.70737 2.92733 -0.000621 -0.000621 0.000394 -In 11.70737 2.92733 11.70737 -0.000621 0.000394 -0.000621 -In 5.85508 14.62938 5.85508 0.000178 -0.000269 0.000178 -In 5.85508 5.85508 14.62938 0.000178 0.000178 -0.000269 -In 2.92733 11.70737 11.70737 0.000394 -0.000621 -0.000621 -In 11.70619 5.85508 2.9319 -0.000178 0.000178 0.000269 -In 11.70619 2.9319 5.85508 -0.000178 0.000269 0.000178 -In 5.85508 11.70619 2.9319 0.000178 -0.000178 0.000269 -In 2.9319 11.70619 5.85508 0.000269 -0.000178 0.000178 -In 5.85508 2.9319 11.70619 0.000178 0.000269 -0.000178 -In 2.9319 5.85508 11.70619 0.000269 0.000178 -0.000178 -In 5.8539 5.8539 2.92733 0.000621 0.000621 0.000394 -In 5.8539 2.92733 5.8539 0.000621 0.000394 0.000621 -In 2.92733 5.8539 5.8539 0.000394 0.000621 0.000621 -In 14.62702 14.62702 8.78269 -0.000675 -0.000675 0.000141 -In 14.62702 8.78269 14.62702 -0.000675 0.000141 -0.000675 -In 8.78269 14.62702 14.62702 0.000141 -0.000675 -0.000675 -In 14.62702 8.77858 2.93426 -0.000675 -0.000141 0.000675 -In 14.62702 2.93426 8.77858 -0.000675 0.000675 -0.000141 -In 8.77858 14.62702 2.93426 -0.000141 -0.000675 0.000675 -In 8.77858 2.93426 14.62702 -0.000141 0.000675 -0.000675 -In 2.93426 14.62702 8.77858 0.000675 -0.000675 -0.000141 -In 2.93426 8.77858 14.62702 0.000675 -0.000141 -0.000675 -In 8.78269 2.93426 2.93426 0.000141 0.000675 0.000675 -In 2.93426 8.78269 2.93426 0.000675 0.000141 0.000675 -In 2.93426 2.93426 8.78269 0.000675 0.000675 0.000141 -In -0.0 11.7076 8.78064 0.0 5.0e-5 0.0 -In -0.0 8.78064 11.7076 0.0 -0.0 5.0e-5 -In 11.7076 0.0 8.78064 5.0e-5 -0.0 0.0 -In 8.78064 0.0 11.7076 0.0 -0.0 5.0e-5 -In 11.7076 8.78064 -0.0 5.0e-5 -0.0 0.0 -In 8.78064 11.7076 -0.0 0.0 5.0e-5 0.0 -In -0.0 8.78064 5.85368 0.0 -0.0 -5.0e-5 -In -0.0 5.85368 8.78064 0.0 -5.0e-5 0.0 -In 8.78064 0.0 5.85368 0.0 -0.0 -5.0e-5 -In 5.85368 0.0 8.78064 -5.0e-5 -0.0 0.0 -In 8.78064 5.85368 -0.0 0.0 -5.0e-5 0.0 -In 5.85368 8.78064 -0.0 -5.0e-5 -0.0 0.0 -In 14.63354 14.63354 14.63354 -0.000942 -0.000942 -0.000942 -In 14.6345 14.6345 2.92677 -0.00014 -0.00014 0.00014 -In 14.6345 2.92677 14.6345 -0.00014 0.00014 -0.00014 -In 2.92677 14.6345 14.6345 0.00014 -0.00014 -0.00014 -In 14.63354 2.92774 2.92774 -0.000942 0.000942 0.000942 -In 2.92774 14.63354 2.92774 0.000942 -0.000942 0.000942 -In 2.92774 2.92774 14.63354 0.000942 0.000942 -0.000942 -In 2.92677 2.92677 2.92677 0.00014 0.00014 0.00014 -In 17.5605 14.63364 11.70669 2.9e-5 0.000179 -0.001303 -In 17.5605 11.70669 14.63364 2.9e-5 -0.001303 0.000179 -In 14.63364 17.5605 11.70669 0.000179 2.9e-5 -0.001303 -In 14.63364 11.70669 17.5605 0.000179 -0.001303 2.9e-5 -In 11.70669 17.5605 14.63364 -0.001303 2.9e-5 0.000179 -In 11.70669 14.63364 17.5605 -0.001303 0.000179 2.9e-5 -In 0.00078 14.63364 5.85458 -2.9e-5 0.000179 0.001303 -In 14.63364 0.00078 5.85458 0.000179 -2.9e-5 0.001303 -In 0.00078 5.85458 14.63364 -2.9e-5 0.001303 0.000179 -In 14.63364 5.85458 0.00078 0.000179 0.001303 -2.9e-5 -In 0.00078 11.70669 2.92764 -2.9e-5 -0.001303 -0.000179 -In 5.85458 0.00078 14.63364 0.001303 -2.9e-5 0.000179 -In 5.85458 14.63364 0.00078 0.001303 0.000179 -2.9e-5 -In 11.70669 0.00078 2.92764 -0.001303 -2.9e-5 -0.000179 -In 0.00078 2.92764 11.70669 -2.9e-5 -0.000179 -0.001303 -In 11.70669 2.92764 0.00078 -0.001303 -0.000179 -2.9e-5 -In 17.5605 5.85458 2.92764 2.9e-5 0.001303 -0.000179 -In 2.92764 0.00078 11.70669 -0.000179 -2.9e-5 -0.001303 -In 17.5605 2.92764 5.85458 2.9e-5 -0.000179 0.001303 -In 2.92764 11.70669 0.00078 -0.000179 -0.001303 -2.9e-5 -In 5.85458 17.5605 2.92764 0.001303 2.9e-5 -0.000179 -In 2.92764 17.5605 5.85458 -0.000179 2.9e-5 0.001303 -In 5.85458 2.92764 17.5605 0.001303 -0.000179 2.9e-5 -In 2.92764 5.85458 17.5605 -0.000179 0.001303 2.9e-5 -In -0.0 0.0 8.78064 0.0 -0.0 0.0 -In -0.0 8.78064 -0.0 0.0 -0.0 0.0 -In 8.78064 0.0 -0.0 0.0 -0.0 0.0 -In -0.0 0.0 14.63416 0.0 -0.0 -0.00133 -In -0.0 14.63416 -0.0 0.0 -0.00133 0.0 -In 14.63416 0.0 -0.0 -0.00133 -0.0 0.0 -In -0.0 0.0 2.92712 0.0 -0.0 0.00133 -In -0.0 2.92712 -0.0 0.0 0.00133 0.0 -In 2.92712 0.0 -0.0 0.00133 -0.0 0.0 -P 8.78064 8.78064 8.78064 0.0 -0.0 0.0 -P 10.17586 10.17586 10.17586 0.00616 0.00616 0.00616 -P 10.17586 7.38542 7.38542 0.00616 -0.00616 -0.00616 -P 7.38542 10.17586 7.38542 -0.00616 0.00616 -0.00616 -P 7.38542 7.38542 10.17586 -0.00616 -0.00616 0.00616 -P 13.17142 10.24114 7.32013 -0.001129 -0.000154 0.000154 -P 13.17142 7.32013 10.24114 -0.001129 0.000154 -0.000154 -P 10.24114 13.17142 7.32013 -0.000154 -0.001129 0.000154 -P 10.24114 7.32013 13.17142 -0.000154 0.000154 -0.001129 -P 7.32013 13.17142 10.24114 0.000154 -0.001129 -0.000154 -P 7.32013 10.24114 13.17142 0.000154 -0.000154 -0.001129 -P 10.24114 10.24114 4.38985 -0.000154 -0.000154 0.001129 -P 10.24114 4.38985 10.24114 -0.000154 0.001129 -0.000154 -P 4.38985 10.24114 10.24114 0.001129 -0.000154 -0.000154 -P 7.32013 7.32013 4.38985 0.000154 0.000154 0.001129 -P 7.32013 4.38985 7.32013 0.000154 0.001129 0.000154 -P 4.38985 7.32013 7.32013 0.001129 0.000154 0.000154 -P 13.15594 13.15594 10.24024 -0.001891 -0.001891 -0.003051 -P 13.15594 10.24024 13.15594 -0.001891 -0.003051 -0.001891 -P 10.24024 13.15594 13.15594 -0.003051 -0.001891 -0.001891 -P 13.15594 7.32104 4.40534 -0.001891 0.003051 0.001891 -P 13.15594 4.40534 7.32104 -0.001891 0.001891 0.003051 -P 7.32104 13.15594 4.40534 0.003051 -0.001891 0.001891 -P 4.40534 13.15594 7.32104 0.001891 -0.001891 0.003051 -P 7.32104 4.40534 13.15594 0.003051 0.001891 -0.001891 -P 4.40534 7.32104 13.15594 0.001891 0.003051 -0.001891 -P 10.24024 4.40534 4.40534 -0.003051 0.001891 0.001891 -P 4.40534 10.24024 4.40534 0.001891 -0.003051 0.001891 -P 4.40534 4.40534 10.24024 0.001891 0.001891 -0.003051 -P 16.09831 10.24511 10.24511 0.000536 0.000354 0.000354 -P 10.24511 16.09831 10.24511 0.000354 0.000536 0.000354 -P 10.24511 10.24511 16.09831 0.000354 0.000354 0.000536 -P 16.09831 7.31617 7.31617 0.000536 -0.000354 -0.000354 -P 13.17022 13.17022 4.39106 0.001045 0.001045 -0.001045 -P 13.17022 4.39106 13.17022 0.001045 -0.001045 0.001045 -P 7.31617 16.09831 7.31617 -0.000354 0.000536 -0.000354 -P 7.31617 7.31617 16.09831 -0.000354 -0.000354 0.000536 -P 4.39106 13.17022 13.17022 -0.001045 0.001045 0.001045 -P 10.24511 7.31617 1.46296 0.000354 -0.000354 -0.000536 -P 7.31617 10.24511 1.46296 -0.000354 0.000354 -0.000536 -P 10.24511 1.46296 7.31617 0.000354 -0.000536 -0.000354 -P 7.31617 1.46296 10.24511 -0.000354 -0.000536 0.000354 -P 1.46296 10.24511 7.31617 -0.000536 0.000354 -0.000354 -P 1.46296 7.31617 10.24511 -0.000536 -0.000354 0.000354 -P 4.39106 4.39106 4.39106 -0.001045 -0.001045 -0.001045 -P 16.09651 13.16994 7.31786 0.00021 0.001557 -0.000289 -P 13.16994 16.09651 7.31786 0.001557 0.00021 -0.000289 -P 16.09651 7.31786 13.16994 0.00021 -0.000289 0.001557 -P 13.16994 7.31786 16.09651 0.001557 -0.000289 0.00021 -P 7.31786 16.09651 13.16994 -0.000289 0.00021 0.001557 -P 7.31786 13.16994 16.09651 -0.000289 0.001557 0.00021 -P 16.09651 10.24342 4.39134 0.00021 0.000289 -0.001557 -P 16.09651 4.39134 10.24342 0.00021 -0.001557 0.000289 -P 10.24342 16.09651 4.39134 0.000289 0.00021 -0.001557 -P 10.24342 4.39134 16.09651 0.000289 -0.001557 0.00021 -P 4.39134 16.09651 10.24342 -0.001557 0.00021 0.000289 -P 4.39134 10.24342 16.09651 -0.001557 0.000289 0.00021 -P 13.16994 10.24342 1.46477 0.001557 0.000289 -0.00021 -P 10.24342 13.16994 1.46477 0.000289 0.001557 -0.00021 -P 13.16994 1.46477 10.24342 0.001557 -0.00021 0.000289 -P 10.24342 1.46477 13.16994 0.000289 -0.00021 0.001557 -P 1.46477 13.16994 10.24342 -0.00021 0.001557 0.000289 -P 1.46477 10.24342 13.16994 -0.00021 0.000289 0.001557 -P 7.31786 4.39134 1.46477 -0.000289 -0.001557 -0.00021 -P 7.31786 1.46477 4.39134 -0.000289 -0.00021 -0.001557 -P 4.39134 7.31786 1.46477 -0.001557 -0.000289 -0.00021 -P 4.39134 1.46477 7.31786 -0.001557 -0.00021 -0.000289 -P 1.46477 7.31786 4.39134 -0.00021 -0.000289 -0.001557 -P 1.46477 4.39134 7.31786 -0.00021 -0.001557 -0.000289 -P 16.09567 13.16887 13.16887 0.000612 0.000279 0.000279 -P 13.16887 16.09567 13.16887 0.000279 0.000612 0.000279 -P 13.16887 13.16887 16.09567 0.000279 0.000279 0.000612 -P 16.09567 4.3924 4.3924 0.000612 -0.000279 -0.000279 -P 4.3924 16.09567 4.3924 -0.000279 0.000612 -0.000279 -P 4.3924 4.3924 16.09567 -0.000279 -0.000279 0.000612 -P 13.16887 4.3924 1.46561 0.000279 -0.000279 -0.000612 -P 13.16887 1.46561 4.3924 0.000279 -0.000612 -0.000279 -P 4.3924 13.16887 1.46561 -0.000279 0.000279 -0.000612 -P 1.46561 13.16887 4.3924 -0.000612 0.000279 -0.000279 -P 4.3924 1.46561 13.16887 -0.000279 -0.000612 0.000279 -P 1.46561 4.3924 13.16887 -0.000612 -0.000279 0.000279 -P 16.09471 16.09471 10.24244 0.000291 0.000291 -0.000798 -P 16.09471 10.24244 16.09471 0.000291 -0.000798 0.000291 -P 10.24244 16.09471 16.09471 -0.000798 0.000291 0.000291 -P 16.09471 7.31883 1.46656 0.000291 0.000798 -0.000291 -P 16.09471 1.46656 7.31883 0.000291 -0.000291 0.000798 -P 7.31883 16.09471 1.46656 0.000798 0.000291 -0.000291 -P 1.46656 16.09471 7.31883 -0.000291 0.000291 0.000798 -P 7.31883 1.46656 16.09471 0.000798 -0.000291 0.000291 -P 1.46656 7.31883 16.09471 -0.000291 0.000798 0.000291 -P 10.24244 1.46656 1.46656 -0.000798 -0.000291 -0.000291 -P 1.46656 10.24244 1.46656 -0.000291 -0.000798 -0.000291 -P 1.46656 1.46656 10.24244 -0.000291 -0.000291 -0.000798 -P 16.09765 16.09765 4.3914 0.000222 0.000222 1.9e-5 -P 16.09765 4.3914 16.09765 0.000222 1.9e-5 0.000222 -P 16.09765 13.16988 1.46362 0.000222 -1.9e-5 -0.000222 -P 4.3914 16.09765 16.09765 1.9e-5 0.000222 0.000222 -P 13.16988 16.09765 1.46362 -1.9e-5 0.000222 -0.000222 -P 16.09765 1.46362 13.16988 0.000222 -0.000222 -1.9e-5 -P 13.16988 1.46362 16.09765 -1.9e-5 -0.000222 0.000222 -P 1.46362 16.09765 13.16988 -0.000222 0.000222 -1.9e-5 -P 1.46362 13.16988 16.09765 -0.000222 -1.9e-5 0.000222 -P 4.3914 1.46362 1.46362 1.9e-5 -0.000222 -0.000222 -P 1.46362 4.3914 1.46362 -0.000222 1.9e-5 -0.000222 -P 1.46362 1.46362 4.3914 -0.000222 -0.000222 1.9e-5 -P 16.0973 16.0973 16.0973 -6.5e-5 -6.5e-5 -6.5e-5 -P 16.0973 1.46397 1.46397 -6.5e-5 6.5e-5 6.5e-5 -P 1.46397 16.0973 1.46397 6.5e-5 -6.5e-5 6.5e-5 -P 1.46397 1.46397 16.0973 6.5e-5 6.5e-5 -6.5e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91940757 stress="-9.83701 -0.0 -0.0 -0.0 -9.83701 0.0 -0.0 0.0 -9.83701" pbc="T T T" -In 11.68703 11.68703 8.77541 0.000119 0.000119 -0.001081 -In 11.68703 8.77541 11.68703 0.000119 -0.001081 0.000119 -In 8.77541 11.68703 11.68703 -0.001081 0.000119 0.000119 -In 11.68703 8.78586 5.87425 0.000119 0.001081 -0.000119 -In 11.68703 5.87425 8.78586 0.000119 -0.000119 0.001081 -In 8.78586 11.68703 5.87425 0.001081 0.000119 -0.000119 -In 8.78586 5.87425 11.68703 0.001081 -0.000119 0.000119 -In 5.87425 11.68703 8.78586 -0.000119 0.000119 0.001081 -In 5.87425 8.78586 11.68703 -0.000119 0.001081 0.000119 -In 8.77541 5.87425 5.87425 -0.001081 -0.000119 -0.000119 -In 5.87425 8.77541 5.87425 -0.000119 -0.001081 -0.000119 -In 5.87425 5.87425 8.77541 -0.000119 -0.000119 -0.001081 -In 14.63979 8.78064 8.78064 -0.000851 -0.0 -0.0 -In 8.78064 14.63979 8.78064 -0.0 -0.000851 -0.0 -In 8.78064 8.78064 14.63979 -0.0 -0.0 -0.000851 -In 8.78064 8.78064 2.92149 -0.0 -0.0 0.000851 -In 8.78064 2.92149 8.78064 -0.0 0.000851 -0.0 -In 2.92149 8.78064 8.78064 0.000851 -0.0 -0.0 -In 14.62936 11.70617 11.70617 -0.0008 -7.9e-5 -7.9e-5 -In 11.70617 14.62936 11.70617 -7.9e-5 -0.0008 -7.9e-5 -In 11.70617 11.70617 14.62936 -7.9e-5 -7.9e-5 -0.0008 -In 14.63393 11.70735 5.85393 -0.000463 -0.000527 0.000527 -In 11.70735 14.63393 5.85393 -0.000527 -0.000463 0.000527 -In 14.63393 5.85393 11.70735 -0.000463 0.000527 -0.000527 -In 11.70735 5.85393 14.63393 -0.000527 0.000527 -0.000463 -In 5.85393 14.63393 11.70735 0.000527 -0.000463 -0.000527 -In 5.85393 11.70735 14.63393 0.000527 -0.000527 -0.000463 -In 14.62936 5.85511 5.85511 -0.0008 7.9e-5 7.9e-5 -In 11.70735 11.70735 2.92734 -0.000527 -0.000527 0.000463 -In 11.70735 2.92734 11.70735 -0.000527 0.000463 -0.000527 -In 5.85511 14.62936 5.85511 7.9e-5 -0.0008 7.9e-5 -In 5.85511 5.85511 14.62936 7.9e-5 7.9e-5 -0.0008 -In 2.92734 11.70735 11.70735 0.000463 -0.000527 -0.000527 -In 11.70617 5.85511 2.93191 -7.9e-5 7.9e-5 0.0008 -In 11.70617 2.93191 5.85511 -7.9e-5 0.0008 7.9e-5 -In 5.85511 11.70617 2.93191 7.9e-5 -7.9e-5 0.0008 -In 2.93191 11.70617 5.85511 0.0008 -7.9e-5 7.9e-5 -In 5.85511 2.93191 11.70617 7.9e-5 0.0008 -7.9e-5 -In 2.93191 5.85511 11.70617 0.0008 7.9e-5 -7.9e-5 -In 5.85393 5.85393 2.92734 0.000527 0.000527 0.000463 -In 5.85393 2.92734 5.85393 0.000527 0.000463 0.000527 -In 2.92734 5.85393 5.85393 0.000463 0.000527 0.000527 -In 14.62692 14.62692 8.78272 -0.00053 -0.00053 0.000232 -In 14.62692 8.78272 14.62692 -0.00053 0.000232 -0.00053 -In 8.78272 14.62692 14.62692 0.000232 -0.00053 -0.00053 -In 14.62692 8.77856 2.93436 -0.00053 -0.000232 0.00053 -In 14.62692 2.93436 8.77856 -0.00053 0.00053 -0.000232 -In 8.77856 14.62692 2.93436 -0.000232 -0.00053 0.00053 -In 8.77856 2.93436 14.62692 -0.000232 0.00053 -0.00053 -In 2.93436 14.62692 8.77856 0.00053 -0.00053 -0.000232 -In 2.93436 8.77856 14.62692 0.00053 -0.000232 -0.00053 -In 8.78272 2.93436 2.93436 0.000232 0.00053 0.00053 -In 2.93436 8.78272 2.93436 0.00053 0.000232 0.00053 -In 2.93436 2.93436 8.78272 0.00053 0.00053 0.000232 -In -0.0 11.70762 8.78064 -0.0 0.000183 -0.0 -In -0.0 8.78064 11.70762 -0.0 -0.0 0.000183 -In 11.70762 0.0 8.78064 0.000183 -0.0 -0.0 -In 8.78064 0.0 11.70762 -0.0 -0.0 0.000183 -In 11.70762 8.78064 -0.0 0.000183 -0.0 -0.0 -In 8.78064 11.70762 -0.0 -0.0 0.000183 -0.0 -In -0.0 8.78064 5.85365 -0.0 -0.0 -0.000183 -In -0.0 5.85365 8.78064 -0.0 -0.000183 -0.0 -In 8.78064 0.0 5.85365 -0.0 -0.0 -0.000183 -In 5.85365 0.0 8.78064 -0.000183 -0.0 -0.0 -In 8.78064 5.85365 -0.0 -0.0 -0.000183 -0.0 -In 5.85365 8.78064 -0.0 -0.000183 -0.0 -0.0 -In 14.63348 14.63348 14.63348 -0.000591 -0.000591 -0.000591 -In 14.6345 14.6345 2.92678 0.000281 0.000281 -0.000281 -In 14.6345 2.92678 14.6345 0.000281 -0.000281 0.000281 -In 2.92678 14.6345 14.6345 -0.000281 0.000281 0.000281 -In 14.63348 2.92779 2.92779 -0.000591 0.000591 0.000591 -In 2.92779 14.63348 2.92779 0.000591 -0.000591 0.000591 -In 2.92779 2.92779 14.63348 0.000591 0.000591 -0.000591 -In 2.92678 2.92678 2.92678 -0.000281 -0.000281 -0.000281 -In 17.56049 14.63365 11.70662 -1.7e-5 0.000322 -0.000829 -In 17.56049 11.70662 14.63365 -1.7e-5 -0.000829 0.000322 -In 14.63365 17.56049 11.70662 0.000322 -1.7e-5 -0.000829 -In 14.63365 11.70662 17.56049 0.000322 -0.000829 -1.7e-5 -In 11.70662 17.56049 14.63365 -0.000829 -1.7e-5 0.000322 -In 11.70662 14.63365 17.56049 -0.000829 0.000322 -1.7e-5 -In 0.00079 14.63365 5.85466 1.7e-5 0.000322 0.000829 -In 14.63365 0.00079 5.85466 0.000322 1.7e-5 0.000829 -In 0.00079 5.85466 14.63365 1.7e-5 0.000829 0.000322 -In 14.63365 5.85466 0.00079 0.000322 0.000829 1.7e-5 -In 0.00079 11.70662 2.92762 1.7e-5 -0.000829 -0.000322 -In 5.85466 0.00079 14.63365 0.000829 1.7e-5 0.000322 -In 5.85466 14.63365 0.00079 0.000829 0.000322 1.7e-5 -In 11.70662 0.00079 2.92762 -0.000829 1.7e-5 -0.000322 -In 0.00079 2.92762 11.70662 1.7e-5 -0.000322 -0.000829 -In 11.70662 2.92762 0.00079 -0.000829 -0.000322 1.7e-5 -In 17.56049 5.85466 2.92762 -1.7e-5 0.000829 -0.000322 -In 2.92762 0.00079 11.70662 -0.000322 1.7e-5 -0.000829 -In 17.56049 2.92762 5.85466 -1.7e-5 -0.000322 0.000829 -In 2.92762 11.70662 0.00079 -0.000322 -0.000829 1.7e-5 -In 5.85466 17.56049 2.92762 0.000829 -1.7e-5 -0.000322 -In 2.92762 17.56049 5.85466 -0.000322 -1.7e-5 0.000829 -In 5.85466 2.92762 17.56049 0.000829 -0.000322 -1.7e-5 -In 2.92762 5.85466 17.56049 -0.000322 0.000829 -1.7e-5 -In -0.0 0.0 8.78064 -0.0 -0.0 -0.0 -In -0.0 8.78064 -0.0 -0.0 -0.0 -0.0 -In 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 -In -0.0 0.0 14.63409 -0.0 -0.0 -0.000574 -In -0.0 14.63409 -0.0 -0.0 -0.000574 -0.0 -In 14.63409 0.0 -0.0 -0.000574 -0.0 -0.0 -In -0.0 0.0 2.92719 -0.0 -0.0 0.000574 -In -0.0 2.92719 -0.0 -0.0 0.000574 -0.0 -In 2.92719 0.0 -0.0 0.000574 -0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -P 10.17614 10.17614 10.17614 0.003942 0.003942 0.003942 -P 10.17614 7.38513 7.38513 0.003942 -0.003942 -0.003942 -P 7.38513 10.17614 7.38513 -0.003942 0.003942 -0.003942 -P 7.38513 7.38513 10.17614 -0.003942 -0.003942 0.003942 -P 13.17136 10.24112 7.32015 -0.000569 -2.0e-6 2.0e-6 -P 13.17136 7.32015 10.24112 -0.000569 2.0e-6 -2.0e-6 -P 10.24112 13.17136 7.32015 -2.0e-6 -0.000569 2.0e-6 -P 10.24112 7.32015 13.17136 -2.0e-6 2.0e-6 -0.000569 -P 7.32015 13.17136 10.24112 2.0e-6 -0.000569 -2.0e-6 -P 7.32015 10.24112 13.17136 2.0e-6 -2.0e-6 -0.000569 -P 10.24112 10.24112 4.38992 -2.0e-6 -2.0e-6 0.000569 -P 10.24112 4.38992 10.24112 -2.0e-6 0.000569 -2.0e-6 -P 4.38992 10.24112 10.24112 0.000569 -2.0e-6 -2.0e-6 -P 7.32015 7.32015 4.38992 2.0e-6 2.0e-6 0.000569 -P 7.32015 4.38992 7.32015 2.0e-6 0.000569 2.0e-6 -P 4.38992 7.32015 7.32015 0.000569 2.0e-6 2.0e-6 -P 13.15576 13.15576 10.24006 -0.00082 -0.00082 -0.001447 -P 13.15576 10.24006 13.15576 -0.00082 -0.001447 -0.00082 -P 10.24006 13.15576 13.15576 -0.001447 -0.00082 -0.00082 -P 13.15576 7.32122 4.40552 -0.00082 0.001447 0.00082 -P 13.15576 4.40552 7.32122 -0.00082 0.00082 0.001447 -P 7.32122 13.15576 4.40552 0.001447 -0.00082 0.00082 -P 4.40552 13.15576 7.32122 0.00082 -0.00082 0.001447 -P 7.32122 4.40552 13.15576 0.001447 0.00082 -0.00082 -P 4.40552 7.32122 13.15576 0.00082 0.001447 -0.00082 -P 10.24006 4.40552 4.40552 -0.001447 0.00082 0.00082 -P 4.40552 10.24006 4.40552 0.00082 -0.001447 0.00082 -P 4.40552 4.40552 10.24006 0.00082 0.00082 -0.001447 -P 16.09836 10.24512 10.24512 0.000194 0.000109 0.000109 -P 10.24512 16.09836 10.24512 0.000109 0.000194 0.000109 -P 10.24512 10.24512 16.09836 0.000109 0.000109 0.000194 -P 16.09836 7.31615 7.31615 0.000194 -0.000109 -0.000109 -P 13.17026 13.17026 4.39102 0.000457 0.000457 -0.000457 -P 13.17026 4.39102 13.17026 0.000457 -0.000457 0.000457 -P 7.31615 16.09836 7.31615 -0.000109 0.000194 -0.000109 -P 7.31615 7.31615 16.09836 -0.000109 -0.000109 0.000194 -P 4.39102 13.17026 13.17026 -0.000457 0.000457 0.000457 -P 10.24512 7.31615 1.46292 0.000109 -0.000109 -0.000194 -P 7.31615 10.24512 1.46292 -0.000109 0.000109 -0.000194 -P 10.24512 1.46292 7.31615 0.000109 -0.000194 -0.000109 -P 7.31615 1.46292 10.24512 -0.000109 -0.000194 0.000109 -P 1.46292 10.24512 7.31615 -0.000194 0.000109 -0.000109 -P 1.46292 7.31615 10.24512 -0.000194 -0.000109 0.000109 -P 4.39102 4.39102 4.39102 -0.000457 -0.000457 -0.000457 -P 16.0965 13.17001 7.31786 4.0e-5 0.000618 -0.000115 -P 13.17001 16.0965 7.31786 0.000618 4.0e-5 -0.000115 -P 16.0965 7.31786 13.17001 4.0e-5 -0.000115 0.000618 -P 13.17001 7.31786 16.0965 0.000618 -0.000115 4.0e-5 -P 7.31786 16.0965 13.17001 -0.000115 4.0e-5 0.000618 -P 7.31786 13.17001 16.0965 -0.000115 0.000618 4.0e-5 -P 16.0965 10.24342 4.39126 4.0e-5 0.000115 -0.000618 -P 16.0965 4.39126 10.24342 4.0e-5 -0.000618 0.000115 -P 10.24342 16.0965 4.39126 0.000115 4.0e-5 -0.000618 -P 10.24342 4.39126 16.0965 0.000115 -0.000618 4.0e-5 -P 4.39126 16.0965 10.24342 -0.000618 4.0e-5 0.000115 -P 4.39126 10.24342 16.0965 -0.000618 0.000115 4.0e-5 -P 13.17001 10.24342 1.46477 0.000618 0.000115 -4.0e-5 -P 10.24342 13.17001 1.46477 0.000115 0.000618 -4.0e-5 -P 13.17001 1.46477 10.24342 0.000618 -4.0e-5 0.000115 -P 10.24342 1.46477 13.17001 0.000115 -4.0e-5 0.000618 -P 1.46477 13.17001 10.24342 -4.0e-5 0.000618 0.000115 -P 1.46477 10.24342 13.17001 -4.0e-5 0.000115 0.000618 -P 7.31786 4.39126 1.46477 -0.000115 -0.000618 -4.0e-5 -P 7.31786 1.46477 4.39126 -0.000115 -4.0e-5 -0.000618 -P 4.39126 7.31786 1.46477 -0.000618 -0.000115 -4.0e-5 -P 4.39126 1.46477 7.31786 -0.000618 -4.0e-5 -0.000115 -P 1.46477 7.31786 4.39126 -4.0e-5 -0.000115 -0.000618 -P 1.46477 4.39126 7.31786 -4.0e-5 -0.000618 -0.000115 -P 16.09569 13.16886 13.16886 0.000329 3.5e-5 3.5e-5 -P 13.16886 16.09569 13.16886 3.5e-5 0.000329 3.5e-5 -P 13.16886 13.16886 16.09569 3.5e-5 3.5e-5 0.000329 -P 16.09569 4.39242 4.39242 0.000329 -3.5e-5 -3.5e-5 -P 4.39242 16.09569 4.39242 -3.5e-5 0.000329 -3.5e-5 -P 4.39242 4.39242 16.09569 -3.5e-5 -3.5e-5 0.000329 -P 13.16886 4.39242 1.46558 3.5e-5 -3.5e-5 -0.000329 -P 13.16886 1.46558 4.39242 3.5e-5 -0.000329 -3.5e-5 -P 4.39242 13.16886 1.46558 -3.5e-5 3.5e-5 -0.000329 -P 1.46558 13.16886 4.39242 -0.000329 3.5e-5 -3.5e-5 -P 4.39242 1.46558 13.16886 -3.5e-5 -0.000329 3.5e-5 -P 1.46558 4.39242 13.16886 -0.000329 -3.5e-5 3.5e-5 -P 16.09469 16.09469 10.24236 7.0e-5 7.0e-5 -0.000522 -P 16.09469 10.24236 16.09469 7.0e-5 -0.000522 7.0e-5 -P 10.24236 16.09469 16.09469 -0.000522 7.0e-5 7.0e-5 -P 16.09469 7.31891 1.46658 7.0e-5 0.000522 -7.0e-5 -P 16.09469 1.46658 7.31891 7.0e-5 -7.0e-5 0.000522 -P 7.31891 16.09469 1.46658 0.000522 7.0e-5 -7.0e-5 -P 1.46658 16.09469 7.31891 -7.0e-5 7.0e-5 0.000522 -P 7.31891 1.46658 16.09469 0.000522 -7.0e-5 7.0e-5 -P 1.46658 7.31891 16.09469 -7.0e-5 0.000522 7.0e-5 -P 10.24236 1.46658 1.46658 -0.000522 -7.0e-5 -7.0e-5 -P 1.46658 10.24236 1.46658 -7.0e-5 -0.000522 -7.0e-5 -P 1.46658 1.46658 10.24236 -7.0e-5 -7.0e-5 -0.000522 -P 16.09765 16.09765 4.39143 0.000135 0.000135 0.000115 -P 16.09765 4.39143 16.09765 0.000135 0.000115 0.000135 -P 16.09765 13.16984 1.46362 0.000135 -0.000115 -0.000135 -P 4.39143 16.09765 16.09765 0.000115 0.000135 0.000135 -P 13.16984 16.09765 1.46362 -0.000115 0.000135 -0.000135 -P 16.09765 1.46362 13.16984 0.000135 -0.000135 -0.000115 -P 13.16984 1.46362 16.09765 -0.000115 -0.000135 0.000135 -P 1.46362 16.09765 13.16984 -0.000135 0.000135 -0.000115 -P 1.46362 13.16984 16.09765 -0.000135 -0.000115 0.000135 -P 4.39143 1.46362 1.46362 0.000115 -0.000135 -0.000135 -P 1.46362 4.39143 1.46362 -0.000135 0.000115 -0.000135 -P 1.46362 1.46362 4.39143 -0.000135 -0.000135 0.000115 -P 16.09729 16.09729 16.09729 -0.000107 -0.000107 -0.000107 -P 16.09729 1.46399 1.46399 -0.000107 0.000107 0.000107 -P 1.46399 16.09729 1.46399 0.000107 -0.000107 0.000107 -P 1.46399 1.46399 16.09729 0.000107 0.000107 -0.000107 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.91943697 stress="-9.87181 -0.0 0.0 -0.0 -9.87181 -0.0 0.0 -0.0 -9.87181" pbc="T T T" -In 11.68692 11.68692 8.77533 0.000272 0.000272 -0.001666 -In 11.68692 8.77533 11.68692 0.000272 -0.001666 0.000272 -In 8.77533 11.68692 11.68692 -0.001666 0.000272 0.000272 -In 11.68692 8.78594 5.87436 0.000272 0.001666 -0.000272 -In 11.68692 5.87436 8.78594 0.000272 -0.000272 0.001666 -In 8.78594 11.68692 5.87436 0.001666 0.000272 -0.000272 -In 8.78594 5.87436 11.68692 0.001666 -0.000272 0.000272 -In 5.87436 11.68692 8.78594 -0.000272 0.000272 0.001666 -In 5.87436 8.78594 11.68692 -0.000272 0.001666 0.000272 -In 8.77533 5.87436 5.87436 -0.001666 -0.000272 -0.000272 -In 5.87436 8.77533 5.87436 -0.000272 -0.001666 -0.000272 -In 5.87436 5.87436 8.77533 -0.000272 -0.000272 -0.001666 -In 14.63977 8.78064 8.78064 -0.000332 -0.0 -0.0 -In 8.78064 14.63977 8.78064 0.0 -0.000332 -0.0 -In 8.78064 8.78064 14.63977 0.0 -0.0 -0.000332 -In 8.78064 8.78064 2.9215 0.0 -0.0 0.000332 -In 8.78064 2.9215 8.78064 0.0 0.000332 -0.0 -In 2.9215 8.78064 8.78064 0.000332 -0.0 -0.0 -In 14.62934 11.70614 11.70614 -0.001564 -0.000138 -0.000138 -In 11.70614 14.62934 11.70614 -0.000138 -0.001564 -0.000138 -In 11.70614 11.70614 14.62934 -0.000138 -0.000138 -0.001564 -In 14.63393 11.70732 5.85396 -0.000407 -0.000302 0.000302 -In 11.70732 14.63393 5.85396 -0.000302 -0.000407 0.000302 -In 14.63393 5.85396 11.70732 -0.000407 0.000302 -0.000302 -In 11.70732 5.85396 14.63393 -0.000302 0.000302 -0.000407 -In 5.85396 14.63393 11.70732 0.000302 -0.000407 -0.000302 -In 5.85396 11.70732 14.63393 0.000302 -0.000302 -0.000407 -In 14.62934 5.85514 5.85514 -0.001564 0.000138 0.000138 -In 11.70732 11.70732 2.92735 -0.000302 -0.000302 0.000407 -In 11.70732 2.92735 11.70732 -0.000302 0.000407 -0.000302 -In 5.85514 14.62934 5.85514 0.000138 -0.001564 0.000138 -In 5.85514 5.85514 14.62934 0.000138 0.000138 -0.001564 -In 2.92735 11.70732 11.70732 0.000407 -0.000302 -0.000302 -In 11.70614 5.85514 2.93193 -0.000138 0.000138 0.001564 -In 11.70614 2.93193 5.85514 -0.000138 0.001564 0.000138 -In 5.85514 11.70614 2.93193 0.000138 -0.000138 0.001564 -In 2.93193 11.70614 5.85514 0.001564 -0.000138 0.000138 -In 5.85514 2.93193 11.70614 0.000138 0.001564 -0.000138 -In 2.93193 5.85514 11.70614 0.001564 0.000138 -0.000138 -In 5.85396 5.85396 2.92735 0.000302 0.000302 0.000407 -In 5.85396 2.92735 5.85396 0.000302 0.000407 0.000302 -In 2.92735 5.85396 5.85396 0.000407 0.000302 0.000302 -In 14.62679 14.62679 8.78275 -0.001209 -0.001209 0.000647 -In 14.62679 8.78275 14.62679 -0.001209 0.000647 -0.001209 -In 8.78275 14.62679 14.62679 0.000647 -0.001209 -0.001209 -In 14.62679 8.77853 2.93449 -0.001209 -0.000647 0.001209 -In 14.62679 2.93449 8.77853 -0.001209 0.001209 -0.000647 -In 8.77853 14.62679 2.93449 -0.000647 -0.001209 0.001209 -In 8.77853 2.93449 14.62679 -0.000647 0.001209 -0.001209 -In 2.93449 14.62679 8.77853 0.001209 -0.001209 -0.000647 -In 2.93449 8.77853 14.62679 0.001209 -0.000647 -0.001209 -In 8.78275 2.93449 2.93449 0.000647 0.001209 0.001209 -In 2.93449 8.78275 2.93449 0.001209 0.000647 0.001209 -In 2.93449 2.93449 8.78275 0.001209 0.001209 0.000647 -In -0.0 11.70765 8.78064 0.0 0.000478 -0.0 -In -0.0 8.78064 11.70765 0.0 -0.0 0.000478 -In 11.70765 0.0 8.78064 0.000478 -0.0 -0.0 -In 8.78064 0.0 11.70765 0.0 -0.0 0.000478 -In 11.70765 8.78064 -0.0 0.000478 -0.0 -0.0 -In 8.78064 11.70765 -0.0 0.0 0.000478 -0.0 -In -0.0 8.78064 5.85362 0.0 -0.0 -0.000478 -In -0.0 5.85362 8.78064 0.0 -0.000478 -0.0 -In 8.78064 0.0 5.85362 0.0 -0.0 -0.000478 -In 5.85362 0.0 8.78064 -0.000478 -0.0 -0.0 -In 8.78064 5.85362 -0.0 0.0 -0.000478 -0.0 -In 5.85362 8.78064 -0.0 -0.000478 -0.0 -0.0 -In 14.63341 14.63341 14.63341 -0.000588 -0.000588 -0.000588 -In 14.63449 14.63449 2.92678 0.000436 0.000436 -0.000436 -In 14.63449 2.92678 14.63449 0.000436 -0.000436 0.000436 -In 2.92678 14.63449 14.63449 -0.000436 0.000436 0.000436 -In 14.63341 2.92787 2.92787 -0.000588 0.000588 0.000588 -In 2.92787 14.63341 2.92787 0.000588 -0.000588 0.000588 -In 2.92787 2.92787 14.63341 0.000588 0.000588 -0.000588 -In 2.92678 2.92678 2.92678 -0.000436 -0.000436 -0.000436 -In 17.56047 14.63367 11.70652 -0.000216 0.000622 -0.000874 -In 17.56047 11.70652 14.63367 -0.000216 -0.000874 0.000622 -In 14.63367 17.56047 11.70652 0.000622 -0.000216 -0.000874 -In 14.63367 11.70652 17.56047 0.000622 -0.000874 -0.000216 -In 11.70652 17.56047 14.63367 -0.000874 -0.000216 0.000622 -In 11.70652 14.63367 17.56047 -0.000874 0.000622 -0.000216 -In 0.0008 14.63367 5.85476 0.000216 0.000622 0.000874 -In 14.63367 0.0008 5.85476 0.000622 0.000216 0.000874 -In 0.0008 5.85476 14.63367 0.000216 0.000874 0.000622 -In 14.63367 5.85476 0.0008 0.000622 0.000874 0.000216 -In 0.0008 11.70652 2.9276 0.000216 -0.000874 -0.000622 -In 5.85476 0.0008 14.63367 0.000874 0.000216 0.000622 -In 5.85476 14.63367 0.0008 0.000874 0.000622 0.000216 -In 11.70652 0.0008 2.9276 -0.000874 0.000216 -0.000622 -In 0.0008 2.9276 11.70652 0.000216 -0.000622 -0.000874 -In 11.70652 2.9276 0.0008 -0.000874 -0.000622 0.000216 -In 17.56047 5.85476 2.9276 -0.000216 0.000874 -0.000622 -In 2.9276 0.0008 11.70652 -0.000622 0.000216 -0.000874 -In 17.56047 2.9276 5.85476 -0.000216 -0.000622 0.000874 -In 2.9276 11.70652 0.0008 -0.000622 -0.000874 0.000216 -In 5.85476 17.56047 2.9276 0.000874 -0.000216 -0.000622 -In 2.9276 17.56047 5.85476 -0.000622 -0.000216 0.000874 -In 5.85476 2.9276 17.56047 0.000874 -0.000622 -0.000216 -In 2.9276 5.85476 17.56047 -0.000622 0.000874 -0.000216 -In -0.0 0.0 8.78064 0.0 -0.0 -0.0 -In -0.0 8.78064 -0.0 0.0 -0.0 -0.0 -In 8.78064 0.0 -0.0 0.0 -0.0 -0.0 -In -0.0 0.0 14.63399 0.0 -0.0 -0.000403 -In -0.0 14.63399 -0.0 0.0 -0.000403 -0.0 -In 14.63399 0.0 -0.0 -0.000403 -0.0 -0.0 -In -0.0 0.0 2.92728 0.0 -0.0 0.000403 -In -0.0 2.92728 -0.0 0.0 0.000403 -0.0 -In 2.92728 0.0 -0.0 0.000403 -0.0 -0.0 -P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -P 10.17652 10.17652 10.17652 0.001164 0.001164 0.001164 -P 10.17652 7.38475 7.38475 0.001164 -0.001164 -0.001164 -P 7.38475 10.17652 7.38475 -0.001164 0.001164 -0.001164 -P 7.38475 7.38475 10.17652 -0.001164 -0.001164 0.001164 -P 13.17127 10.24109 7.32018 0.000215 0.000214 -0.000214 -P 13.17127 7.32018 10.24109 0.000215 -0.000214 0.000214 -P 10.24109 13.17127 7.32018 0.000214 0.000215 -0.000214 -P 10.24109 7.32018 13.17127 0.000214 -0.000214 0.000215 -P 7.32018 13.17127 10.24109 -0.000214 0.000215 0.000214 -P 7.32018 10.24109 13.17127 -0.000214 0.000214 0.000215 -P 10.24109 10.24109 4.39 0.000214 0.000214 -0.000215 -P 10.24109 4.39 10.24109 0.000214 -0.000215 0.000214 -P 4.39 10.24109 10.24109 -0.000215 0.000214 0.000214 -P 7.32018 7.32018 4.39 -0.000214 -0.000214 -0.000215 -P 7.32018 4.39 7.32018 -0.000214 -0.000215 -0.000214 -P 4.39 7.32018 7.32018 -0.000215 -0.000214 -0.000214 -P 13.15551 13.15551 10.23982 0.00059 0.00059 0.000597 -P 13.15551 10.23982 13.15551 0.00059 0.000597 0.00059 -P 10.23982 13.15551 13.15551 0.000597 0.00059 0.00059 -P 13.15551 7.32146 4.40576 0.00059 -0.000597 -0.00059 -P 13.15551 4.40576 7.32146 0.00059 -0.00059 -0.000597 -P 7.32146 13.15551 4.40576 -0.000597 0.00059 -0.00059 -P 4.40576 13.15551 7.32146 -0.00059 0.00059 -0.000597 -P 7.32146 4.40576 13.15551 -0.000597 -0.00059 0.00059 -P 4.40576 7.32146 13.15551 -0.00059 -0.000597 0.00059 -P 10.23982 4.40576 4.40576 0.000597 -0.00059 -0.00059 -P 4.40576 10.23982 4.40576 -0.00059 0.000597 -0.00059 -P 4.40576 4.40576 10.23982 -0.00059 -0.00059 0.000597 -P 16.09841 10.24514 10.24514 -0.000223 -0.000186 -0.000186 -P 10.24514 16.09841 10.24514 -0.000186 -0.000223 -0.000186 -P 10.24514 10.24514 16.09841 -0.000186 -0.000186 -0.000223 -P 16.09841 7.31613 7.31613 -0.000223 0.000186 0.000186 -P 13.17031 13.17031 4.39097 -0.000246 -0.000246 0.000246 -P 13.17031 4.39097 13.17031 -0.000246 0.000246 -0.000246 -P 7.31613 16.09841 7.31613 0.000186 -0.000223 0.000186 -P 7.31613 7.31613 16.09841 0.000186 0.000186 -0.000223 -P 4.39097 13.17031 13.17031 0.000246 -0.000246 -0.000246 -P 10.24514 7.31613 1.46286 -0.000186 0.000186 0.000223 -P 7.31613 10.24514 1.46286 0.000186 -0.000186 0.000223 -P 10.24514 1.46286 7.31613 -0.000186 0.000223 0.000186 -P 7.31613 1.46286 10.24514 0.000186 0.000223 -0.000186 -P 1.46286 10.24514 7.31613 0.000223 -0.000186 0.000186 -P 1.46286 7.31613 10.24514 0.000223 0.000186 -0.000186 -P 4.39097 4.39097 4.39097 0.000246 0.000246 0.000246 -P 16.0965 13.17011 7.31786 -0.00016 -0.000456 6.1e-5 -P 13.17011 16.0965 7.31786 -0.000456 -0.00016 6.1e-5 -P 16.0965 7.31786 13.17011 -0.00016 6.1e-5 -0.000456 -P 13.17011 7.31786 16.0965 -0.000456 6.1e-5 -0.00016 -P 7.31786 16.0965 13.17011 6.1e-5 -0.00016 -0.000456 -P 7.31786 13.17011 16.0965 6.1e-5 -0.000456 -0.00016 -P 16.0965 10.24342 4.39117 -0.00016 -6.1e-5 0.000456 -P 16.0965 4.39117 10.24342 -0.00016 0.000456 -6.1e-5 -P 10.24342 16.0965 4.39117 -6.1e-5 -0.00016 0.000456 -P 10.24342 4.39117 16.0965 -6.1e-5 0.000456 -0.00016 -P 4.39117 16.0965 10.24342 0.000456 -0.00016 -6.1e-5 -P 4.39117 10.24342 16.0965 0.000456 -6.1e-5 -0.00016 -P 13.17011 10.24342 1.46478 -0.000456 -6.1e-5 0.00016 -P 10.24342 13.17011 1.46478 -6.1e-5 -0.000456 0.00016 -P 13.17011 1.46478 10.24342 -0.000456 0.00016 -6.1e-5 -P 10.24342 1.46478 13.17011 -6.1e-5 0.00016 -0.000456 -P 1.46478 13.17011 10.24342 0.00016 -0.000456 -6.1e-5 -P 1.46478 10.24342 13.17011 0.00016 -6.1e-5 -0.000456 -P 7.31786 4.39117 1.46478 6.1e-5 0.000456 0.00016 -P 7.31786 1.46478 4.39117 6.1e-5 0.00016 0.000456 -P 4.39117 7.31786 1.46478 0.000456 6.1e-5 0.00016 -P 4.39117 1.46478 7.31786 0.000456 0.00016 6.1e-5 -P 1.46478 7.31786 4.39117 0.00016 6.1e-5 0.000456 -P 1.46478 4.39117 7.31786 0.00016 0.000456 6.1e-5 -P 16.09572 13.16884 13.16884 7.6e-5 -0.000251 -0.000251 -P 13.16884 16.09572 13.16884 -0.000251 7.6e-5 -0.000251 -P 13.16884 13.16884 16.09572 -0.000251 -0.000251 7.6e-5 -P 16.09572 4.39243 4.39243 7.6e-5 0.000251 0.000251 -P 4.39243 16.09572 4.39243 0.000251 7.6e-5 0.000251 -P 4.39243 4.39243 16.09572 0.000251 0.000251 7.6e-5 -P 13.16884 4.39243 1.46556 -0.000251 0.000251 -7.6e-5 -P 13.16884 1.46556 4.39243 -0.000251 -7.6e-5 0.000251 -P 4.39243 13.16884 1.46556 0.000251 -0.000251 -7.6e-5 -P 1.46556 13.16884 4.39243 -7.6e-5 -0.000251 0.000251 -P 4.39243 1.46556 13.16884 0.000251 -7.6e-5 -0.000251 -P 1.46556 4.39243 13.16884 -7.6e-5 0.000251 -0.000251 -P 16.09467 16.09467 10.24225 -0.000245 -0.000245 -0.000212 -P 16.09467 10.24225 16.09467 -0.000245 -0.000212 -0.000245 -P 10.24225 16.09467 16.09467 -0.000212 -0.000245 -0.000245 -P 16.09467 7.31902 1.4666 -0.000245 0.000212 0.000245 -P 16.09467 1.4666 7.31902 -0.000245 0.000245 0.000212 -P 7.31902 16.09467 1.4666 0.000212 -0.000245 0.000245 -P 1.4666 16.09467 7.31902 0.000245 -0.000245 0.000212 -P 7.31902 1.4666 16.09467 0.000212 0.000245 -0.000245 -P 1.4666 7.31902 16.09467 0.000245 0.000212 -0.000245 -P 10.24225 1.4666 1.4666 -0.000212 0.000245 0.000245 -P 1.4666 10.24225 1.4666 0.000245 -0.000212 0.000245 -P 1.4666 1.4666 10.24225 0.000245 0.000245 -0.000212 -P 16.09766 16.09766 4.39148 1.9e-5 1.9e-5 0.000266 -P 16.09766 4.39148 16.09766 1.9e-5 0.000266 1.9e-5 -P 16.09766 13.1698 1.46362 1.9e-5 -0.000266 -1.9e-5 -P 4.39148 16.09766 16.09766 0.000266 1.9e-5 1.9e-5 -P 13.1698 16.09766 1.46362 -0.000266 1.9e-5 -1.9e-5 -P 16.09766 1.46362 13.1698 1.9e-5 -1.9e-5 -0.000266 -P 13.1698 1.46362 16.09766 -0.000266 -1.9e-5 1.9e-5 -P 1.46362 16.09766 13.1698 -1.9e-5 1.9e-5 -0.000266 -P 1.46362 13.1698 16.09766 -1.9e-5 -0.000266 1.9e-5 -P 4.39148 1.46362 1.46362 0.000266 -1.9e-5 -1.9e-5 -P 1.46362 4.39148 1.46362 -1.9e-5 0.000266 -1.9e-5 -P 1.46362 1.46362 4.39148 -1.9e-5 -1.9e-5 0.000266 -P 16.09726 16.09726 16.09726 -0.000175 -0.000175 -0.000175 -P 16.09726 1.46401 1.46401 -0.000175 0.000175 0.000175 -P 1.46401 16.09726 1.46401 0.000175 -0.000175 0.000175 -P 1.46401 1.46401 16.09726 0.000175 0.000175 -0.000175 diff --git a/examples/PACKAGES/pod/InP/XYZ/aa.xyz b/examples/PACKAGES/pod/InP/XYZ/aa.xyz deleted file mode 100644 index d4adc9b807..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/aa.xyz +++ /dev/null @@ -1,4360 +0,0 @@ -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.70785622 stress="-9.00411 -0.05772 -0.05772 -0.05772 -9.00411 -0.05772 -0.05772 -0.05772 -9.00411" pbc="T T T" -In 8.84114 8.84114 8.84114 0.337392 0.337392 0.337392 -In 10.31178 7.32211 7.32211 0.29298 -0.324516 -0.324516 -In 7.32211 10.31178 7.32211 -0.324516 0.29298 -0.324516 -In 7.32211 7.32211 10.31178 -0.324516 -0.324516 0.29298 -In 13.11495 10.17928 7.34499 -0.009026 0.025546 0.003185 -In 13.11495 7.34499 10.17928 -0.009026 0.003185 0.025546 -In 10.17928 13.11495 7.34499 0.025546 -0.009026 0.003185 -In 10.17928 7.34499 13.11495 0.025546 0.003185 -0.009026 -In 7.34499 13.11495 10.17928 0.003185 -0.009026 0.025546 -In 7.34499 10.17928 13.11495 0.003185 0.025546 -0.009026 -In 10.24382 10.24382 4.39164 0.000235 0.000235 -0.002275 -In 10.24382 4.39164 10.24382 0.000235 -0.002275 0.000235 -In 4.39164 10.24382 10.24382 -0.002275 0.000235 0.000235 -In 7.32203 7.32203 4.41989 -0.002665 -0.002665 -0.005731 -In 7.32203 4.41989 7.32203 -0.002665 -0.005731 -0.002665 -In 4.41989 7.32203 7.32203 -0.005731 -0.002665 -0.002665 -In 13.17039 13.17039 10.29351 -0.00103 -0.00103 -0.009085 -In 13.17039 10.29351 13.17039 -0.00103 -0.009085 -0.00103 -In 10.29351 13.17039 13.17039 -0.009085 -0.00103 -0.00103 -In 13.21075 7.31525 4.34891 0.004191 -0.018223 -0.00562 -In 13.21075 4.34891 7.31525 0.004191 -0.00562 -0.018223 -In 7.31525 13.21075 4.34891 -0.018223 0.004191 -0.00562 -In 4.34891 13.21075 7.31525 -0.00562 0.004191 -0.018223 -In 7.31525 4.34891 13.21075 -0.018223 -0.00562 0.004191 -In 4.34891 7.31525 13.21075 -0.00562 -0.018223 0.004191 -In 10.2349 4.38711 4.38711 0.010843 -0.002832 -0.002832 -In 4.38711 10.2349 4.38711 -0.002832 0.010843 -0.002832 -In 4.38711 4.38711 10.2349 -0.002832 -0.002832 0.010843 -In 16.11326 10.24442 10.24442 0.000243 0.002095 0.002095 -In 10.24442 16.11326 10.24442 0.002095 0.000243 0.002095 -In 10.24442 10.24442 16.11326 0.002095 0.002095 0.000243 -In 16.10257 7.30604 7.30604 -0.002049 0.002256 0.002256 -In 13.16275 13.16275 4.39696 0.001098 0.001098 0.003276 -In 13.16275 4.39696 13.16275 0.001098 0.003276 0.001098 -In 7.30604 16.10257 7.30604 0.002256 -0.002049 0.002256 -In 7.30604 7.30604 16.10257 0.002256 0.002256 -0.002049 -In 4.39696 13.16275 13.16275 0.003276 0.001098 0.001098 -In 10.24226 7.31667 1.47192 0.001894 -0.002465 -0.001253 -In 7.31667 10.24226 1.47192 -0.002465 0.001894 -0.001253 -In 10.24226 1.47192 7.31667 0.001894 -0.001253 -0.002465 -In 7.31667 1.47192 10.24226 -0.002465 -0.001253 0.001894 -In 1.47192 10.24226 7.31667 -0.001253 0.001894 -0.002465 -In 1.47192 7.31667 10.24226 -0.001253 -0.002465 0.001894 -In 4.39328 4.39328 4.39328 0.004013 0.004013 0.004013 -In 16.09335 13.16487 7.3193 -0.000627 0.000171 -0.002973 -In 13.16487 16.09335 7.3193 0.000171 -0.000627 -0.002973 -In 16.09335 7.3193 13.16487 -0.000627 -0.002973 0.000171 -In 13.16487 7.3193 16.09335 0.000171 -0.002973 -0.000627 -In 7.3193 16.09335 13.16487 -0.002973 -0.000627 0.000171 -In 7.3193 13.16487 16.09335 -0.002973 0.000171 -0.000627 -In 16.07367 10.24558 4.41526 -0.001794 0.011263 0.002974 -In 16.07367 4.41526 10.24558 -0.001794 0.002974 0.011263 -In 10.24558 16.07367 4.41526 0.011263 -0.001794 0.002974 -In 10.24558 4.41526 16.07367 0.011263 0.002974 -0.001794 -In 4.41526 16.07367 10.24558 0.002974 -0.001794 0.011263 -In 4.41526 10.24558 16.07367 0.002974 0.011263 -0.001794 -In 13.17234 10.24707 1.46228 -0.000573 -0.003119 0.000223 -In 10.24707 13.17234 1.46228 -0.003119 -0.000573 0.000223 -In 13.17234 1.46228 10.24707 -0.000573 0.000223 -0.003119 -In 10.24707 1.46228 13.17234 -0.003119 0.000223 -0.000573 -In 1.46228 13.17234 10.24707 0.000223 -0.000573 -0.003119 -In 1.46228 10.24707 13.17234 0.000223 -0.003119 -0.000573 -In 7.31579 4.38984 1.46656 0.001961 0.001714 -0.001381 -In 7.31579 1.46656 4.38984 0.001961 -0.001381 0.001714 -In 4.38984 7.31579 1.46656 0.001714 0.001961 -0.001381 -In 4.38984 1.46656 7.31579 0.001714 -0.001381 0.001961 -In 1.46656 7.31579 4.38984 -0.001381 0.001961 0.001714 -In 1.46656 4.38984 7.31579 -0.001381 0.001714 0.001961 -In 16.1125 13.18324 13.18324 0.002116 0.002789 0.002789 -In 13.18324 16.1125 13.18324 0.002789 0.002116 0.002789 -In 13.18324 13.18324 16.1125 0.002789 0.002789 0.002116 -In 16.10406 4.38615 4.38615 -0.004789 -0.002893 -0.002893 -In 4.38615 16.10406 4.38615 -0.002893 -0.004789 -0.002893 -In 4.38615 4.38615 16.10406 -0.002893 -0.002893 -0.004789 -In 13.16878 4.3885 1.45929 0.00442 0.000328 -0.000632 -In 13.16878 1.45929 4.3885 0.00442 -0.000632 0.000328 -In 4.3885 13.16878 1.45929 0.000328 0.00442 -0.000632 -In 1.45929 13.16878 4.3885 -0.000632 0.00442 0.000328 -In 4.3885 1.45929 13.16878 0.000328 -0.000632 0.00442 -In 1.45929 4.3885 13.16878 -0.000632 0.000328 0.00442 -In 16.08098 16.08098 10.2467 -0.000961 -0.000961 -0.002984 -In 16.08098 10.2467 16.08098 -0.000961 -0.002984 -0.000961 -In 10.2467 16.08098 16.08098 -0.002984 -0.000961 -0.000961 -In 16.1105 7.31601 1.45063 -0.005808 -0.009154 -0.002702 -In 16.1105 1.45063 7.31601 -0.005808 -0.002702 -0.009154 -In 7.31601 16.1105 1.45063 -0.009154 -0.005808 -0.002702 -In 1.45063 16.1105 7.31601 -0.002702 -0.005808 -0.009154 -In 7.31601 1.45063 16.1105 -0.009154 -0.002702 -0.005808 -In 1.45063 7.31601 16.1105 -0.002702 -0.009154 -0.005808 -In 10.24549 1.45371 1.45371 0.009721 -0.000922 -0.000922 -In 1.45371 10.24549 1.45371 -0.000922 0.009721 -0.000922 -In 1.45371 1.45371 10.24549 -0.000922 -0.000922 0.009721 -In 16.09598 16.09598 4.38917 -0.001729 -0.001729 0.000581 -In 16.09598 4.38917 16.09598 -0.001729 0.000581 -0.001729 -In 16.09785 13.16949 1.46695 0.001007 0.004742 0.002798 -In 4.38917 16.09598 16.09598 0.000581 -0.001729 -0.001729 -In 13.16949 16.09785 1.46695 0.004742 0.001007 0.002798 -In 16.09785 1.46695 13.16949 0.001007 0.002798 0.004742 -In 13.16949 1.46695 16.09785 0.004742 0.002798 0.001007 -In 1.46695 16.09785 13.16949 0.002798 0.001007 0.004742 -In 1.46695 13.16949 16.09785 0.002798 0.004742 0.001007 -In 4.38783 1.46521 1.46521 -0.000381 -0.003367 -0.003367 -In 1.46521 4.38783 1.46521 -0.003367 -0.000381 -0.003367 -In 1.46521 1.46521 4.38783 -0.003367 -0.003367 -0.000381 -In 16.10087 16.10087 16.10087 0.004024 0.004024 0.004024 -In 16.09854 1.46407 1.46407 -0.001716 -0.001171 -0.001171 -In 1.46407 16.09854 1.46407 -0.001171 -0.001716 -0.001171 -In 1.46407 1.46407 16.09854 -0.001171 -0.001171 -0.001716 -P 10.30211 10.30211 10.30211 0.036048 0.036048 0.036048 -P 11.60621 11.60621 8.9722 -0.041317 -0.041317 0.024709 -P 11.60621 8.9722 11.60621 -0.041317 0.024709 -0.041317 -P 8.9722 11.60621 11.60621 0.024709 -0.041317 -0.041317 -P 11.74232 8.7541 5.79074 -0.012968 0.004424 0.010889 -P 11.74232 5.79074 8.7541 -0.012968 0.010889 0.004424 -P 8.7541 11.74232 5.79074 0.004424 -0.012968 0.010889 -P 8.7541 5.79074 11.74232 0.004424 0.010889 -0.012968 -P 5.79074 11.74232 8.7541 0.010889 -0.012968 0.004424 -P 5.79074 8.7541 11.74232 0.010889 0.004424 -0.012968 -P 8.80947 5.85693 5.85693 0.003368 0.009155 0.009155 -P 5.85693 8.80947 5.85693 0.009155 0.003368 0.009155 -P 5.85693 5.85693 8.80947 0.009155 0.009155 0.003368 -P 14.64601 8.78261 8.78261 0.006137 -0.004617 -0.004617 -P 8.78261 14.64601 8.78261 -0.004617 0.006137 -0.004617 -P 8.78261 8.78261 14.64601 -0.004617 -0.004617 0.006137 -P 8.77819 8.77819 2.93196 -0.000282 -0.000282 0.000321 -P 8.77819 2.93196 8.77819 -0.000282 0.000321 -0.000282 -P 2.93196 8.77819 8.77819 0.000321 -0.000282 -0.000282 -P 14.6608 11.71455 11.71455 0.010123 0.003895 0.003895 -P 11.71455 14.6608 11.71455 0.003895 0.010123 0.003895 -P 11.71455 11.71455 14.6608 0.003895 0.003895 0.010123 -P 14.58396 11.6988 5.9049 0.001127 -0.017104 -0.005157 -P 11.6988 14.58396 5.9049 -0.017104 0.001127 -0.005157 -P 14.58396 5.9049 11.6988 0.001127 -0.005157 -0.017104 -P 11.6988 5.9049 14.58396 -0.017104 -0.005157 0.001127 -P 5.9049 14.58396 11.6988 -0.005157 0.001127 -0.017104 -P 5.9049 11.6988 14.58396 -0.005157 -0.017104 0.001127 -P 14.63936 5.84544 5.84544 -0.003371 0.000547 0.000547 -P 11.70709 11.70709 2.92285 -0.000921 -0.000921 -0.002128 -P 11.70709 2.92285 11.70709 -0.000921 -0.002128 -0.000921 -P 5.84544 14.63936 5.84544 0.000547 -0.003371 0.000547 -P 5.84544 5.84544 14.63936 0.000547 0.000547 -0.003371 -P 2.92285 11.70709 11.70709 -0.002128 -0.000921 -0.000921 -P 11.71043 5.84818 2.92413 9.1e-5 0.002471 0.001404 -P 11.71043 2.92413 5.84818 9.1e-5 0.001404 0.002471 -P 5.84818 11.71043 2.92413 0.002471 9.1e-5 0.001404 -P 2.92413 11.71043 5.84818 0.001404 9.1e-5 0.002471 -P 5.84818 2.92413 11.71043 0.002471 0.001404 9.1e-5 -P 2.92413 5.84818 11.71043 0.001404 0.002471 9.1e-5 -P 5.86089 5.86089 2.93389 0.001528 0.001528 -0.002143 -P 5.86089 2.93389 5.86089 0.001528 -0.002143 0.001528 -P 2.93389 5.86089 5.86089 -0.002143 0.001528 0.001528 -P 14.60952 14.60952 8.78263 0.0023 0.0023 0.010615 -P 14.60952 8.78263 14.60952 0.0023 0.010615 0.0023 -P 8.78263 14.60952 14.60952 0.010615 0.0023 0.0023 -P 14.66056 8.78831 2.90108 -0.00659 0.002331 0.004103 -P 14.66056 2.90108 8.78831 -0.00659 0.004103 0.002331 -P 8.78831 14.66056 2.90108 0.002331 -0.00659 0.004103 -P 8.78831 2.90108 14.66056 0.002331 0.004103 -0.00659 -P 2.90108 14.66056 8.78831 0.004103 -0.00659 0.002331 -P 2.90108 8.78831 14.66056 0.004103 0.002331 -0.00659 -P 8.78304 2.915 2.915 0.003083 0.00428 0.00428 -P 2.915 8.78304 2.915 0.00428 0.003083 0.00428 -P 2.915 2.915 8.78304 0.00428 0.00428 0.003083 -P 0.00361 11.70841 8.77803 0.006543 -0.001476 0.001642 -P 0.00361 8.77803 11.70841 0.006543 0.001642 -0.001476 -P 11.70841 0.00361 8.77803 -0.001476 0.006543 0.001642 -P 8.77803 0.00361 11.70841 0.001642 0.006543 -0.001476 -P 11.70841 8.77803 0.00361 -0.001476 0.001642 0.006543 -P 8.77803 11.70841 0.00361 0.001642 -0.001476 0.006543 -P 17.56053 8.78312 5.85483 0.003317 -0.000339 0.001665 -P 17.56053 5.85483 8.78312 0.003317 0.001665 -0.000339 -P 8.78312 17.56053 5.85483 -0.000339 0.003317 0.001665 -P 5.85483 17.56053 8.78312 0.001665 0.003317 -0.000339 -P 8.78312 5.85483 17.56053 -0.000339 0.001665 0.003317 -P 5.85483 8.78312 17.56053 0.001665 -0.000339 0.003317 -P 14.63746 14.63746 14.63746 0.00339 0.00339 0.00339 -P 14.62868 14.62868 2.9329 -0.005599 -0.005599 0.002461 -P 14.62868 2.9329 14.62868 -0.005599 0.002461 -0.005599 -P 2.9329 14.62868 14.62868 0.002461 -0.005599 -0.005599 -P 14.63349 2.92498 2.92498 -0.006163 0.00115 0.00115 -P 2.92498 14.63349 2.92498 0.00115 -0.006163 0.00115 -P 2.92498 2.92498 14.63349 0.00115 0.00115 -0.006163 -P 2.92835 2.92835 2.92835 0.003589 0.003589 0.003589 -P 17.56052 14.63661 11.70818 0.005338 0.002388 0.000172 -P 17.56052 11.70818 14.63661 0.005338 0.000172 0.002388 -P 14.63661 17.56052 11.70818 0.002388 0.005338 0.000172 -P 14.63661 11.70818 17.56052 0.002388 0.000172 0.005338 -P 11.70818 17.56052 14.63661 0.000172 0.005338 0.002388 -P 11.70818 14.63661 17.56052 0.000172 0.002388 0.005338 -P 17.55481 14.63166 5.8552 -0.001166 -0.003867 0.005094 -P 14.63166 17.55481 5.8552 -0.003867 -0.001166 0.005094 -P 17.55481 5.8552 14.63166 -0.001166 0.005094 -0.003867 -P 14.63166 5.8552 17.55481 -0.003867 0.005094 -0.001166 -P 17.5476 11.70378 2.93761 0.000417 -0.008218 0.000412 -P 5.8552 17.55481 14.63166 0.005094 -0.001166 -0.003867 -P 5.8552 14.63166 17.55481 0.005094 -0.003867 -0.001166 -P 11.70378 17.5476 2.93761 -0.008218 0.000417 0.000412 -P 17.5476 2.93761 11.70378 0.000417 0.000412 -0.008218 -P 11.70378 2.93761 17.5476 -0.008218 0.000412 0.000417 -P 0.00233 5.85227 2.92362 -0.002652 0.006107 -4.0e-6 -P 2.93761 17.5476 11.70378 0.000412 0.000417 -0.008218 -P 0.00233 2.92362 5.85227 -0.002652 -4.0e-6 0.006107 -P 2.93761 11.70378 17.5476 0.000412 -0.008218 0.000417 -P 5.85227 0.00233 2.92362 0.006107 -0.002652 -4.0e-6 -P 2.92362 0.00233 5.85227 -4.0e-6 -0.002652 0.006107 -P 5.85227 2.92362 0.00233 0.006107 -4.0e-6 -0.002652 -P 2.92362 5.85227 0.00233 -4.0e-6 0.006107 -0.002652 -P 17.54682 17.54682 8.78865 0.001291 0.001291 0.005822 -P 17.54682 8.78865 17.54682 0.001291 0.005822 0.001291 -P 8.78865 17.54682 17.54682 0.005822 0.001291 0.001291 -P 0.00114 0.00114 14.63333 -0.000648 -0.000648 -0.006313 -P 0.00114 14.63333 0.00114 -0.000648 -0.006313 -0.000648 -P 14.63333 0.00114 0.00114 -0.006313 -0.000648 -0.000648 -P 17.56063 17.56063 2.92715 -0.002225 -0.002225 0.001497 -P 17.56063 2.92715 17.56063 -0.002225 0.001497 -0.002225 -P 2.92715 17.56063 17.56063 0.001497 -0.002225 -0.002225 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75318385 stress="-9.01823 0.08426 0.08426 0.08426 -9.01823 0.08426 0.08426 0.08426 -9.01823" pbc="T T T" -In 8.8672 8.8672 8.8672 -0.000193 -0.000193 -0.000193 -In 10.33312 7.29449 7.29449 -0.001976 0.000466 0.000466 -In 7.29449 10.33312 7.29449 0.000466 -0.001976 0.000466 -In 7.29449 7.29449 10.33312 0.000466 0.000466 -0.001976 -In 13.11251 10.18305 7.34903 -0.002496 -0.00266 -0.000436 -In 13.11251 7.34903 10.18305 -0.002496 -0.000436 -0.00266 -In 10.18305 13.11251 7.34903 -0.00266 -0.002496 -0.000436 -In 10.18305 7.34903 13.11251 -0.00266 -0.000436 -0.002496 -In 7.34903 13.11251 10.18305 -0.000436 -0.002496 -0.00266 -In 7.34903 10.18305 13.11251 -0.000436 -0.00266 -0.002496 -In 10.24335 10.24335 4.38801 -0.000394 -0.000394 0.003565 -In 10.24335 4.38801 10.24335 -0.000394 0.003565 -0.000394 -In 4.38801 10.24335 10.24335 0.003565 -0.000394 -0.000394 -In 7.32184 7.32184 4.41474 -0.000281 -0.000281 0.00262 -In 7.32184 4.41474 7.32184 -0.000281 0.00262 -0.000281 -In 4.41474 7.32184 7.32184 0.00262 -0.000281 -0.000281 -In 13.17377 13.17377 10.29424 0.000712 0.000712 0.001017 -In 13.17377 10.29424 13.17377 0.000712 0.001017 0.000712 -In 10.29424 13.17377 13.17377 0.001017 0.000712 0.000712 -In 13.21489 7.31289 4.34487 -0.000127 0.001339 0.001286 -In 13.21489 4.34487 7.31289 -0.000127 0.001286 0.001339 -In 7.31289 13.21489 4.34487 0.001339 -0.000127 0.001286 -In 4.34487 13.21489 7.31289 0.001286 -0.000127 0.001339 -In 7.31289 4.34487 13.21489 0.001339 0.001286 -0.000127 -In 4.34487 7.31289 13.21489 0.001286 0.001339 -0.000127 -In 10.23798 4.38264 4.38264 -0.000792 0.000213 0.000213 -In 4.38264 10.23798 4.38264 0.000213 -0.000792 0.000213 -In 4.38264 4.38264 10.23798 0.000213 0.000213 -0.000792 -In 16.11292 10.24553 10.24553 0.000572 0.000192 0.000192 -In 10.24553 16.11292 10.24553 0.000192 0.000572 0.000192 -In 10.24553 10.24553 16.11292 0.000192 0.000192 0.000572 -In 16.10172 7.30672 7.30672 -0.000737 0.00052 0.00052 -In 13.16158 13.16158 4.39888 0.00021 0.00021 -7.3e-5 -In 13.16158 4.39888 13.16158 0.00021 -7.3e-5 0.00021 -In 7.30672 16.10172 7.30672 0.00052 -0.000737 0.00052 -In 7.30672 7.30672 16.10172 0.00052 0.00052 -0.000737 -In 4.39888 13.16158 13.16158 -7.3e-5 0.00021 0.00021 -In 10.24303 7.31586 1.47093 0.000554 0.000464 -0.00147 -In 7.31586 10.24303 1.47093 0.000464 0.000554 -0.00147 -In 10.24303 1.47093 7.31586 0.000554 -0.00147 0.000464 -In 7.31586 1.47093 10.24303 0.000464 -0.00147 0.000554 -In 1.47093 10.24303 7.31586 -0.00147 0.000554 0.000464 -In 1.47093 7.31586 10.24303 -0.00147 0.000464 0.000554 -In 4.39443 4.39443 4.39443 -0.002102 -0.002102 -0.002102 -In 16.09188 13.16356 7.31989 -0.000429 -0.00064 0.000242 -In 13.16356 16.09188 7.31989 -0.00064 -0.000429 0.000242 -In 16.09188 7.31989 13.16356 -0.000429 0.000242 -0.00064 -In 13.16356 7.31989 16.09188 -0.00064 0.000242 -0.000429 -In 7.31989 16.09188 13.16356 0.000242 -0.000429 -0.00064 -In 7.31989 13.16356 16.09188 0.000242 -0.00064 -0.000429 -In 16.0735 10.24613 4.41569 -0.000482 -0.000178 -0.000467 -In 16.0735 4.41569 10.24613 -0.000482 -0.000467 -0.000178 -In 10.24613 16.0735 4.41569 -0.000178 -0.000482 -0.000467 -In 10.24613 4.41569 16.0735 -0.000178 -0.000467 -0.000482 -In 4.41569 16.0735 10.24613 -0.000467 -0.000482 -0.000178 -In 4.41569 10.24613 16.0735 -0.000467 -0.000178 -0.000482 -In 13.17267 10.2466 1.46242 0.000678 0.000706 -0.000687 -In 10.2466 13.17267 1.46242 0.000706 0.000678 -0.000687 -In 13.17267 1.46242 10.2466 0.000678 -0.000687 0.000706 -In 10.2466 1.46242 13.17267 0.000706 -0.000687 0.000678 -In 1.46242 13.17267 10.2466 -0.000687 0.000678 0.000706 -In 1.46242 10.2466 13.17267 -0.000687 0.000706 0.000678 -In 7.31667 4.38934 1.46555 -0.000183 -0.001137 -0.002541 -In 7.31667 1.46555 4.38934 -0.000183 -0.002541 -0.001137 -In 4.38934 7.31667 1.46555 -0.001137 -0.000183 -0.002541 -In 4.38934 1.46555 7.31667 -0.001137 -0.002541 -0.000183 -In 1.46555 7.31667 4.38934 -0.002541 -0.000183 -0.001137 -In 1.46555 4.38934 7.31667 -0.002541 -0.001137 -0.000183 -In 16.11468 13.18489 13.18489 0.002625 0.004142 0.004142 -In 13.18489 16.11468 13.18489 0.004142 0.002625 0.004142 -In 13.18489 13.18489 16.11468 0.004142 0.004142 0.002625 -In 16.10384 4.38526 4.38526 0.000455 -0.001091 -0.001091 -In 4.38526 16.10384 4.38526 -0.001091 0.000455 -0.001091 -In 4.38526 4.38526 16.10384 -0.001091 -0.001091 0.000455 -In 13.16945 4.38873 1.45813 0.002013 -0.001144 -0.000989 -In 13.16945 1.45813 4.38873 0.002013 -0.000989 -0.001144 -In 4.38873 13.16945 1.45813 -0.001144 0.002013 -0.000989 -In 1.45813 13.16945 4.38873 -0.000989 0.002013 -0.001144 -In 4.38873 1.45813 13.16945 -0.001144 -0.000989 0.002013 -In 1.45813 4.38873 13.16945 -0.000989 -0.001144 0.002013 -In 16.08224 16.08224 10.24717 0.000497 0.000497 0.0031 -In 16.08224 10.24717 16.08224 0.000497 0.0031 0.000497 -In 10.24717 16.08224 16.08224 0.0031 0.000497 0.000497 -In 16.10965 7.31546 1.44869 -0.001546 -0.000908 -1.8e-5 -In 16.10965 1.44869 7.31546 -0.001546 -1.8e-5 -0.000908 -In 7.31546 16.10965 1.44869 -0.000908 -0.001546 -1.8e-5 -In 1.44869 16.10965 7.31546 -1.8e-5 -0.001546 -0.000908 -In 7.31546 1.44869 16.10965 -0.000908 -1.8e-5 -0.001546 -In 1.44869 7.31546 16.10965 -1.8e-5 -0.000908 -0.001546 -In 10.24661 1.45271 1.45271 0.001465 -0.000228 -0.000228 -In 1.45271 10.24661 1.45271 -0.000228 0.001465 -0.000228 -In 1.45271 1.45271 10.24661 -0.000228 -0.000228 0.001465 -In 16.09486 16.09486 4.39003 -0.000679 -0.000679 -0.001071 -In 16.09486 4.39003 16.09486 -0.000679 -0.001071 -0.000679 -In 16.09801 13.16993 1.46877 -0.001084 0.000839 0.000766 -In 4.39003 16.09486 16.09486 -0.001071 -0.000679 -0.000679 -In 13.16993 16.09801 1.46877 0.000839 -0.001084 0.000766 -In 16.09801 1.46877 13.16993 -0.001084 0.000766 0.000839 -In 13.16993 1.46877 16.09801 0.000839 0.000766 -0.001084 -In 1.46877 16.09801 13.16993 0.000766 -0.001084 0.000839 -In 1.46877 13.16993 16.09801 0.000766 0.000839 -0.001084 -In 4.38835 1.4647 1.4647 -0.001803 0.000494 0.000494 -In 1.4647 4.38835 1.4647 0.000494 -0.001803 0.000494 -In 1.4647 1.4647 4.38835 0.000494 0.000494 -0.001803 -In 16.10272 16.10272 16.10272 -0.000158 -0.000158 -0.000158 -In 16.09792 1.4638 1.4638 0.000541 0.000784 0.000784 -In 1.4638 16.09792 1.4638 0.000784 0.000541 0.000784 -In 1.4638 1.4638 16.09792 0.000784 0.000784 0.000541 -P 10.31601 10.31601 10.31601 -0.001826 -0.001826 -0.001826 -P 11.60895 11.60895 8.97842 0.000976 0.000976 0.003348 -P 11.60895 8.97842 11.60895 0.000976 0.003348 0.000976 -P 8.97842 11.60895 11.60895 0.003348 0.000976 0.000976 -P 11.74835 8.75748 5.78476 -0.004564 -0.000697 0.001938 -P 11.74835 5.78476 8.75748 -0.004564 0.001938 -0.000697 -P 8.75748 11.74835 5.78476 -0.000697 -0.004564 0.001938 -P 8.75748 5.78476 11.74835 -0.000697 0.001938 -0.004564 -P 5.78476 11.74835 8.75748 0.001938 -0.004564 -0.000697 -P 5.78476 8.75748 11.74835 0.001938 -0.000697 -0.004564 -P 8.80574 5.84956 5.84956 -0.002005 0.000733 0.000733 -P 5.84956 8.80574 5.84956 0.000733 -0.002005 0.000733 -P 5.84956 5.84956 8.80574 0.000733 0.000733 -0.002005 -P 14.64548 8.78311 8.78311 -0.002157 0.00101 0.00101 -P 8.78311 14.64548 8.78311 0.00101 -0.002157 0.00101 -P 8.78311 8.78311 14.64548 0.00101 0.00101 -0.002157 -P 8.77811 8.77811 2.9293 -0.000345 -0.000345 0.002345 -P 8.77811 2.9293 8.77811 -0.000345 0.002345 -0.000345 -P 2.9293 8.77811 8.77811 0.002345 -0.000345 -0.000345 -P 14.66278 11.71668 11.71668 0.005359 0.001984 0.001984 -P 11.71668 14.66278 11.71668 0.001984 0.005359 0.001984 -P 11.71668 11.71668 14.66278 0.001984 0.001984 0.005359 -P 14.58305 11.6965 5.90522 -0.000992 -0.000749 0.001671 -P 11.6965 14.58305 5.90522 -0.000749 -0.000992 0.001671 -P 14.58305 5.90522 11.6965 -0.000992 0.001671 -0.000749 -P 11.6965 5.90522 14.58305 -0.000749 0.001671 -0.000992 -P 5.90522 14.58305 11.6965 0.001671 -0.000992 -0.000749 -P 5.90522 11.6965 14.58305 0.001671 -0.000749 -0.000992 -P 14.64015 5.84512 5.84512 -0.000233 -0.000314 -0.000314 -P 11.70746 11.70746 2.92167 -0.00171 -0.00171 0.000652 -P 11.70746 2.92167 11.70746 -0.00171 0.000652 -0.00171 -P 5.84512 14.64015 5.84512 -0.000314 -0.000233 -0.000314 -P 5.84512 5.84512 14.64015 -0.000314 -0.000314 -0.000233 -P 2.92167 11.70746 11.70746 0.000652 -0.00171 -0.00171 -P 11.71111 5.84803 2.92313 0.000751 0.000234 0.000619 -P 11.71111 2.92313 5.84803 0.000751 0.000619 0.000234 -P 5.84803 11.71111 2.92313 0.000234 0.000751 0.000619 -P 2.92313 11.71111 5.84803 0.000619 0.000751 0.000234 -P 5.84803 2.92313 11.71111 0.000234 0.000619 0.000751 -P 2.92313 5.84803 11.71111 0.000619 0.000234 0.000751 -P 5.86024 5.86024 2.93153 0.000189 0.000189 -0.000791 -P 5.86024 2.93153 5.86024 0.000189 -0.000791 0.000189 -P 2.93153 5.86024 5.86024 -0.000791 0.000189 0.000189 -P 14.61141 14.61141 8.78375 0.001823 0.001823 0.000242 -P 14.61141 8.78375 14.61141 0.001823 0.000242 0.001823 -P 8.78375 14.61141 14.61141 0.000242 0.001823 0.001823 -P 14.66215 8.789 2.89968 0.000804 -0.001189 0.000165 -P 14.66215 2.89968 8.789 0.000804 0.000165 -0.001189 -P 8.789 14.66215 2.89968 -0.001189 0.000804 0.000165 -P 8.789 2.89968 14.66215 -0.001189 0.000165 0.000804 -P 2.89968 14.66215 8.789 0.000165 0.000804 -0.001189 -P 2.89968 8.789 14.66215 0.000165 -0.001189 0.000804 -P 8.78335 2.91328 2.91328 0.001057 -0.000787 -0.000787 -P 2.91328 8.78335 2.91328 -0.000787 0.001057 -0.000787 -P 2.91328 2.91328 8.78335 -0.000787 -0.000787 0.001057 -P 0.00415 11.70835 8.77837 -0.000775 -0.000284 0.000294 -P 0.00415 8.77837 11.70835 -0.000775 0.000294 -0.000284 -P 11.70835 0.00415 8.77837 -0.000284 -0.000775 0.000294 -P 8.77837 0.00415 11.70835 0.000294 -0.000775 -0.000284 -P 11.70835 8.77837 0.00415 -0.000284 0.000294 -0.000775 -P 8.77837 11.70835 0.00415 0.000294 -0.000284 -0.000775 -P 17.56023 8.78328 5.85522 -0.001128 -0.000238 -0.000173 -P 17.56023 5.85522 8.78328 -0.001128 -0.000173 -0.000238 -P 8.78328 17.56023 5.85522 -0.000238 -0.001128 -0.000173 -P 5.85522 17.56023 8.78328 -0.000173 -0.001128 -0.000238 -P 8.78328 5.85522 17.56023 -0.000238 -0.000173 -0.001128 -P 5.85522 8.78328 17.56023 -0.000173 -0.000238 -0.001128 -P 14.63925 14.63925 14.63925 0.001401 0.001401 0.001401 -P 14.62715 14.62715 2.9347 0.000223 0.000223 0.000253 -P 14.62715 2.9347 14.62715 0.000223 0.000253 0.000223 -P 2.9347 14.62715 14.62715 0.000253 0.000223 0.000223 -P 14.63221 2.92483 2.92483 0.000435 -0.000498 -0.000498 -P 2.92483 14.63221 2.92483 -0.000498 0.000435 -0.000498 -P 2.92483 2.92483 14.63221 -0.000498 -0.000498 0.000435 -P 2.9291 2.9291 2.9291 -0.001532 -0.001532 -0.001532 -P 0.00093 14.63753 11.70826 0.000185 0.002057 0.001575 -P 0.00093 11.70826 14.63753 0.000185 0.001575 0.002057 -P 14.63753 0.00093 11.70826 0.002057 0.000185 0.001575 -P 14.63753 11.70826 0.00093 0.002057 0.001575 0.000185 -P 11.70826 0.00093 14.63753 0.001575 0.000185 0.002057 -P 11.70826 14.63753 0.00093 0.001575 0.002057 0.000185 -P 17.55321 14.63018 5.85621 -0.000703 -7.0e-6 -0.000512 -P 14.63018 17.55321 5.85621 -7.0e-6 -0.000703 -0.000512 -P 17.55321 5.85621 14.63018 -0.000703 -0.000512 -7.0e-6 -P 14.63018 5.85621 17.55321 -7.0e-6 -0.000512 -0.000703 -P 17.54765 11.70309 2.93832 -0.000177 5.0e-6 -1.7e-5 -P 5.85621 17.55321 14.63018 -0.000512 -0.000703 -7.0e-6 -P 5.85621 14.63018 17.55321 -0.000512 -7.0e-6 -0.000703 -P 11.70309 17.54765 2.93832 5.0e-6 -0.000177 -1.7e-5 -P 17.54765 2.93832 11.70309 -0.000177 -1.7e-5 5.0e-6 -P 11.70309 2.93832 17.54765 5.0e-6 -1.7e-5 -0.000177 -P 0.00117 5.85327 2.92321 -0.000269 -0.001774 -0.002195 -P 2.93832 17.54765 11.70309 -1.7e-5 -0.000177 5.0e-6 -P 0.00117 2.92321 5.85327 -0.000269 -0.002195 -0.001774 -P 2.93832 11.70309 17.54765 -1.7e-5 5.0e-6 -0.000177 -P 5.85327 0.00117 2.92321 -0.001774 -0.000269 -0.002195 -P 2.92321 0.00117 5.85327 -0.002195 -0.000269 -0.001774 -P 5.85327 2.92321 0.00117 -0.001774 -0.002195 -0.000269 -P 2.92321 5.85327 0.00117 -0.002195 -0.001774 -0.000269 -P 17.54699 17.54699 8.78885 4.9e-5 4.9e-5 0.000474 -P 17.54699 8.78885 17.54699 4.9e-5 0.000474 4.9e-5 -P 8.78885 17.54699 17.54699 0.000474 4.9e-5 4.9e-5 -P 0.0014 0.0014 14.63202 0.000787 0.000787 -0.000134 -P 0.0014 14.63202 0.0014 0.000787 -0.000134 0.000787 -P 14.63202 0.0014 0.0014 -0.000134 0.000787 0.000787 -P 17.55966 17.55966 2.92754 -1.4e-5 -1.4e-5 0.0005 -P 17.55966 2.92754 17.55966 -1.4e-5 0.0005 -1.4e-5 -P 2.92754 17.55966 17.55966 0.0005 -1.4e-5 -1.4e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74478215 stress="-9.00935 0.04202 0.04202 0.04202 -9.00935 0.04202 0.04202 0.04202 -9.00935" pbc="T T T" -In 8.85742 8.85742 8.85742 0.093868 0.093868 0.093868 -In 10.32592 7.30646 7.30646 0.077105 -0.104644 -0.104644 -In 7.30646 10.32592 7.30646 -0.104644 0.077105 -0.104644 -In 7.30646 7.30646 10.32592 -0.104644 -0.104644 0.077105 -In 13.11451 10.18051 7.34514 -0.009315 0.014582 0.015391 -In 13.11451 7.34514 10.18051 -0.009315 0.015391 0.014582 -In 10.18051 13.11451 7.34514 0.014582 -0.009315 0.015391 -In 10.18051 7.34514 13.11451 0.014582 0.015391 -0.009315 -In 7.34514 13.11451 10.18051 0.015391 -0.009315 0.014582 -In 7.34514 10.18051 13.11451 0.015391 0.014582 -0.009315 -In 10.24383 10.24383 4.39154 -0.004542 -0.004542 -0.006162 -In 10.24383 4.39154 10.24383 -0.004542 -0.006162 -0.004542 -In 4.39154 10.24383 10.24383 -0.006162 -0.004542 -0.004542 -In 7.3219 7.3219 4.41962 0.00419 0.00419 -0.007508 -In 7.3219 4.41962 7.3219 0.00419 -0.007508 0.00419 -In 4.41962 7.3219 7.3219 -0.007508 0.00419 0.00419 -In 13.17034 13.17034 10.29307 -0.007143 -0.007143 -0.010943 -In 13.17034 10.29307 13.17034 -0.007143 -0.010943 -0.007143 -In 10.29307 13.17034 13.17034 -0.010943 -0.007143 -0.007143 -In 13.21095 7.31437 4.34864 0.002752 -0.002782 -0.004792 -In 13.21095 4.34864 7.31437 0.002752 -0.004792 -0.002782 -In 7.31437 13.21095 4.34864 -0.002782 0.002752 -0.004792 -In 4.34864 13.21095 7.31437 -0.004792 0.002752 -0.002782 -In 7.31437 4.34864 13.21095 -0.002782 -0.004792 0.002752 -In 4.34864 7.31437 13.21095 -0.004792 -0.002782 0.002752 -In 10.23542 4.38698 4.38698 0.004412 -0.004636 -0.004636 -In 4.38698 10.23542 4.38698 -0.004636 0.004412 -0.004636 -In 4.38698 4.38698 10.23542 -0.004636 -0.004636 0.004412 -In 16.11327 10.24452 10.24452 -0.000352 0.001377 0.001377 -In 10.24452 16.11327 10.24452 0.001377 -0.000352 0.001377 -In 10.24452 10.24452 16.11327 0.001377 0.001377 -0.000352 -In 16.10247 7.30615 7.30615 -0.000396 0.001436 0.001436 -In 13.16281 13.16281 4.39711 -0.00071 -0.00071 0.003563 -In 13.16281 4.39711 13.16281 -0.00071 0.003563 -0.00071 -In 7.30615 16.10247 7.30615 0.001436 -0.000396 0.001436 -In 7.30615 7.30615 16.10247 0.001436 0.001436 -0.000396 -In 4.39711 13.16281 13.16281 0.003563 -0.00071 -0.00071 -In 10.24235 7.31655 1.47186 0.000979 -0.001087 -0.000858 -In 7.31655 10.24235 1.47186 -0.001087 0.000979 -0.000858 -In 10.24235 1.47186 7.31655 0.000979 -0.000858 -0.001087 -In 7.31655 1.47186 10.24235 -0.001087 -0.000858 0.000979 -In 1.47186 10.24235 7.31655 -0.000858 0.000979 -0.001087 -In 1.47186 7.31655 10.24235 -0.000858 -0.001087 0.000979 -In 4.39348 4.39348 4.39348 0.002609 0.002609 0.002609 -In 16.09332 13.16488 7.31916 -0.00284 -0.001625 0.001913 -In 13.16488 16.09332 7.31916 -0.001625 -0.00284 0.001913 -In 16.09332 7.31916 13.16488 -0.00284 0.001913 -0.001625 -In 13.16488 7.31916 16.09332 -0.001625 0.001913 -0.00284 -In 7.31916 16.09332 13.16488 0.001913 -0.00284 -0.001625 -In 7.31916 13.16488 16.09332 0.001913 -0.001625 -0.00284 -In 16.07358 10.24612 4.4154 0.000161 0.001881 -0.000641 -In 16.07358 4.4154 10.24612 0.000161 -0.000641 0.001881 -In 10.24612 16.07358 4.4154 0.001881 0.000161 -0.000641 -In 10.24612 4.4154 16.07358 0.001881 -0.000641 0.000161 -In 4.4154 16.07358 10.24612 -0.000641 0.000161 0.001881 -In 4.4154 10.24612 16.07358 -0.000641 0.001881 0.000161 -In 13.17231 10.24692 1.46229 0.001523 -0.003072 0.000512 -In 10.24692 13.17231 1.46229 -0.003072 0.001523 0.000512 -In 13.17231 1.46229 10.24692 0.001523 0.000512 -0.003072 -In 10.24692 1.46229 13.17231 -0.003072 0.000512 0.001523 -In 1.46229 13.17231 10.24692 0.000512 0.001523 -0.003072 -In 1.46229 10.24692 13.17231 0.000512 -0.003072 0.001523 -In 7.31589 4.38992 1.46649 0.00465 -0.000825 -0.001186 -In 7.31589 1.46649 4.38992 0.00465 -0.001186 -0.000825 -In 4.38992 7.31589 1.46649 -0.000825 0.00465 -0.001186 -In 4.38992 1.46649 7.31589 -0.000825 -0.001186 0.00465 -In 1.46649 7.31589 4.38992 -0.001186 0.00465 -0.000825 -In 1.46649 4.38992 7.31589 -0.001186 -0.000825 0.00465 -In 16.1126 13.18337 13.18337 0.0034 0.002776 0.002776 -In 13.18337 16.1126 13.18337 0.002776 0.0034 0.002776 -In 13.18337 13.18337 16.1126 0.002776 0.002776 0.0034 -In 16.10383 4.38602 4.38602 -0.002332 -0.001996 -0.001996 -In 4.38602 16.10383 4.38602 -0.001996 -0.002332 -0.001996 -In 4.38602 4.38602 16.10383 -0.001996 -0.001996 -0.002332 -In 13.16899 4.38852 1.45926 0.001036 -0.000319 -0.002036 -In 13.16899 1.45926 4.38852 0.001036 -0.002036 -0.000319 -In 4.38852 13.16899 1.45926 -0.000319 0.001036 -0.002036 -In 1.45926 13.16899 4.38852 -0.002036 0.001036 -0.000319 -In 4.38852 1.45926 13.16899 -0.000319 -0.002036 0.001036 -In 1.45926 4.38852 13.16899 -0.002036 -0.000319 0.001036 -In 16.08093 16.08093 10.24656 0.001173 0.001173 -0.001052 -In 16.08093 10.24656 16.08093 0.001173 -0.001052 0.001173 -In 10.24656 16.08093 16.08093 -0.001052 0.001173 0.001173 -In 16.11022 7.31556 1.4505 -0.004444 0.000931 -0.001642 -In 16.11022 1.4505 7.31556 -0.004444 -0.001642 0.000931 -In 7.31556 16.11022 1.4505 0.000931 -0.004444 -0.001642 -In 1.4505 16.11022 7.31556 -0.001642 -0.004444 0.000931 -In 7.31556 1.4505 16.11022 0.000931 -0.001642 -0.004444 -In 1.4505 7.31556 16.11022 -0.001642 0.000931 -0.004444 -In 10.24596 1.45367 1.45367 0.002694 -0.000149 -0.000149 -In 1.45367 10.24596 1.45367 -0.000149 0.002694 -0.000149 -In 1.45367 1.45367 10.24596 -0.000149 -0.000149 0.002694 -In 16.0959 16.0959 4.3892 -0.002592 -0.002592 0.001344 -In 16.0959 4.3892 16.0959 -0.002592 0.001344 -0.002592 -In 16.0979 13.16972 1.46708 0.000669 0.000752 0.003254 -In 4.3892 16.0959 16.0959 0.001344 -0.002592 -0.002592 -In 13.16972 16.0979 1.46708 0.000752 0.000669 0.003254 -In 16.0979 1.46708 13.16972 0.000669 0.003254 0.000752 -In 13.16972 1.46708 16.0979 0.000752 0.003254 0.000669 -In 1.46708 16.0979 13.16972 0.003254 0.000669 0.000752 -In 1.46708 13.16972 16.0979 0.003254 0.000752 0.000669 -In 4.38781 1.46505 1.46505 0.001205 -0.001671 -0.001671 -In 1.46505 4.38781 1.46505 -0.001671 0.001205 -0.001671 -In 1.46505 1.46505 4.38781 -0.001671 -0.001671 0.001205 -In 16.10107 16.10107 16.10107 0.00275 0.00275 0.00275 -In 16.09846 1.46402 1.46402 -0.002595 -0.00093 -0.00093 -In 1.46402 16.09846 1.46402 -0.00093 -0.002595 -0.00093 -In 1.46402 1.46402 16.09846 -0.00093 -0.00093 -0.002595 -P 10.30385 10.30385 10.30385 0.068724 0.068724 0.068724 -P 11.60421 11.60421 8.97339 -0.006029 -0.006029 0.014117 -P 11.60421 8.97339 11.60421 -0.006029 0.014117 -0.006029 -P 8.97339 11.60421 11.60421 0.014117 -0.006029 -0.006029 -P 11.7417 8.75431 5.79126 0.028408 0.018669 -0.031328 -P 11.7417 5.79126 8.75431 0.028408 -0.031328 0.018669 -P 8.75431 11.7417 5.79126 0.018669 0.028408 -0.031328 -P 8.75431 5.79126 11.7417 0.018669 -0.031328 0.028408 -P 5.79126 11.7417 8.75431 -0.031328 0.028408 0.018669 -P 5.79126 8.75431 11.7417 -0.031328 0.018669 0.028408 -P 8.80963 5.85737 5.85737 -0.017461 -0.024045 -0.024045 -P 5.85737 8.80963 5.85737 -0.024045 -0.017461 -0.024045 -P 5.85737 5.85737 8.80963 -0.024045 -0.024045 -0.017461 -P 14.6463 8.78239 8.78239 -0.003187 -0.002144 -0.002144 -P 8.78239 14.6463 8.78239 -0.002144 -0.003187 -0.002144 -P 8.78239 8.78239 14.6463 -0.002144 -0.002144 -0.003187 -P 8.77818 8.77818 2.93198 -0.000621 -0.000621 0.000694 -P 8.77818 2.93198 8.77818 -0.000621 0.000694 -0.000621 -P 2.93198 8.77818 8.77818 0.000694 -0.000621 -0.000621 -P 14.66129 11.71473 11.71473 0.005484 0.003972 0.003972 -P 11.71473 14.66129 11.71473 0.003972 0.005484 0.003972 -P 11.71473 11.71473 14.66129 0.003972 0.003972 0.005484 -P 14.58402 11.69798 5.90465 -0.002057 -0.007457 -0.003089 -P 11.69798 14.58402 5.90465 -0.007457 -0.002057 -0.003089 -P 14.58402 5.90465 11.69798 -0.002057 -0.003089 -0.007457 -P 11.69798 5.90465 14.58402 -0.007457 -0.003089 -0.002057 -P 5.90465 14.58402 11.69798 -0.003089 -0.002057 -0.007457 -P 5.90465 11.69798 14.58402 -0.003089 -0.007457 -0.002057 -P 14.6392 5.84547 5.84547 -0.000467 0.000388 0.000388 -P 11.70705 11.70705 2.92275 -0.000779 -0.000779 0.002521 -P 11.70705 2.92275 11.70705 -0.000779 0.002521 -0.000779 -P 5.84547 14.6392 5.84547 0.000388 -0.000467 0.000388 -P 5.84547 5.84547 14.6392 0.000388 0.000388 -0.000467 -P 2.92275 11.70705 11.70705 0.002521 -0.000779 -0.000779 -P 11.71044 5.8483 2.9242 -0.000455 -0.000263 5.9e-5 -P 11.71044 2.9242 5.8483 -0.000455 5.9e-5 -0.000263 -P 5.8483 11.71044 2.9242 -0.000263 -0.000455 5.9e-5 -P 2.9242 11.71044 5.8483 5.9e-5 -0.000455 -0.000263 -P 5.8483 2.9242 11.71044 -0.000263 5.9e-5 -0.000455 -P 2.9242 5.8483 11.71044 5.9e-5 -0.000263 -0.000455 -P 5.86097 5.86097 2.93378 0.000825 0.000825 0.001335 -P 5.86097 2.93378 5.86097 0.000825 0.001335 0.000825 -P 2.93378 5.86097 5.86097 0.001335 0.000825 0.000825 -P 14.60963 14.60963 8.78315 0.002332 0.002332 0.003239 -P 14.60963 8.78315 14.60963 0.002332 0.003239 0.002332 -P 8.78315 14.60963 14.60963 0.003239 0.002332 0.002332 -P 14.66024 8.78842 2.90127 -0.000399 -0.000211 0.001952 -P 14.66024 2.90127 8.78842 -0.000399 0.001952 -0.000211 -P 8.78842 14.66024 2.90127 -0.000211 -0.000399 0.001952 -P 8.78842 2.90127 14.66024 -0.000211 0.001952 -0.000399 -P 2.90127 14.66024 8.78842 0.001952 -0.000399 -0.000211 -P 2.90127 8.78842 14.66024 0.001952 -0.000211 -0.000399 -P 8.78318 2.9152 2.9152 0.002722 0.001096 0.001096 -P 2.9152 8.78318 2.9152 0.001096 0.002722 0.001096 -P 2.9152 2.9152 8.78318 0.001096 0.001096 0.002722 -P 0.00393 11.70834 8.77811 0.003393 -0.00113 -0.000332 -P 0.00393 8.77811 11.70834 0.003393 -0.000332 -0.00113 -P 11.70834 0.00393 8.77811 -0.00113 0.003393 -0.000332 -P 8.77811 0.00393 11.70834 -0.000332 0.003393 -0.00113 -P 11.70834 8.77811 0.00393 -0.00113 -0.000332 0.003393 -P 8.77811 11.70834 0.00393 -0.000332 -0.00113 0.003393 -P 17.56069 8.7831 5.85491 0.000571 0.000714 0.000546 -P 17.56069 5.85491 8.7831 0.000571 0.000546 0.000714 -P 8.7831 17.56069 5.85491 0.000714 0.000571 0.000546 -P 5.85491 17.56069 8.7831 0.000546 0.000571 0.000714 -P 8.7831 5.85491 17.56069 0.000714 0.000546 0.000571 -P 5.85491 8.7831 17.56069 0.000546 0.000714 0.000571 -P 14.63762 14.63762 14.63762 0.003658 0.003658 0.003658 -P 14.62841 14.62841 2.93302 -0.002857 -0.002857 0.003038 -P 14.62841 2.93302 14.62841 -0.002857 0.003038 -0.002857 -P 2.93302 14.62841 14.62841 0.003038 -0.002857 -0.002857 -P 14.63319 2.92504 2.92504 -0.003403 -0.000162 -0.000162 -P 2.92504 14.63319 2.92504 -0.000162 -0.003403 -0.000162 -P 2.92504 2.92504 14.63319 -0.000162 -0.000162 -0.003403 -P 2.92853 2.92853 2.92853 0.002395 0.002395 0.002395 -P 17.56078 14.63672 11.70819 0.004525 0.001929 0.000718 -P 17.56078 11.70819 14.63672 0.004525 0.000718 0.001929 -P 14.63672 17.56078 11.70819 0.001929 0.004525 0.000718 -P 14.63672 11.70819 17.56078 0.001929 0.000718 0.004525 -P 11.70819 17.56078 14.63672 0.000718 0.004525 0.001929 -P 11.70819 14.63672 17.56078 0.000718 0.001929 0.004525 -P 17.55475 14.63148 5.85545 -0.002491 -0.003434 0.000448 -P 14.63148 17.55475 5.85545 -0.003434 -0.002491 0.000448 -P 17.55475 5.85545 14.63148 -0.002491 0.000448 -0.003434 -P 14.63148 5.85545 17.55475 -0.003434 0.000448 -0.002491 -P 17.54762 11.70338 2.93763 0.000574 -0.001336 0.001708 -P 5.85545 17.55475 14.63148 0.000448 -0.002491 -0.003434 -P 5.85545 14.63148 17.55475 0.000448 -0.003434 -0.002491 -P 11.70338 17.54762 2.93763 -0.001336 0.000574 0.001708 -P 17.54762 2.93763 11.70338 0.000574 0.001708 -0.001336 -P 11.70338 2.93763 17.54762 -0.001336 0.001708 0.000574 -P 0.00221 5.85256 2.92362 -0.001796 0.001993 0.001001 -P 2.93763 17.54762 11.70338 0.001708 0.000574 -0.001336 -P 0.00221 2.92362 5.85256 -0.001796 0.001001 0.001993 -P 2.93763 11.70338 17.54762 0.001708 -0.001336 0.000574 -P 5.85256 0.00221 2.92362 0.001993 -0.001796 0.001001 -P 2.92362 0.00221 5.85256 0.001001 -0.001796 0.001993 -P 5.85256 2.92362 0.00221 0.001993 0.001001 -0.001796 -P 2.92362 5.85256 0.00221 0.001001 0.001993 -0.001796 -P 17.54688 17.54688 8.78893 0.00133 0.00133 0.000655 -P 17.54688 8.78893 17.54688 0.00133 0.000655 0.00133 -P 8.78893 17.54688 17.54688 0.000655 0.00133 0.00133 -P 0.00111 0.00111 14.63302 0.000321 0.000321 -0.002605 -P 0.00111 14.63302 0.00111 0.000321 -0.002605 0.000321 -P 14.63302 0.00111 0.00111 -0.002605 0.000321 0.000321 -P 17.56052 17.56052 2.92722 -0.002189 -0.002189 0.000268 -P 17.56052 2.92722 17.56052 -0.002189 0.000268 -0.002189 -P 2.92722 17.56052 17.56052 0.000268 -0.002189 -0.002189 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74780034 stress="-9.01319 0.08586 0.08586 0.08586 -9.01319 0.08586 0.08586 0.08586 -9.01319" pbc="T T T" -In 8.86484 8.86484 8.86484 -0.015709 -0.015709 -0.015709 -In 10.33236 7.29932 7.29932 -0.012408 -0.011339 -0.011339 -In 7.29932 10.33236 7.29932 -0.011339 -0.012408 -0.011339 -In 7.29932 7.29932 10.33236 -0.011339 -0.011339 -0.012408 -In 13.11431 10.18107 7.34521 -0.009218 0.009547 0.020915 -In 13.11431 7.34521 10.18107 -0.009218 0.020915 0.009547 -In 10.18107 13.11431 7.34521 0.009547 -0.009218 0.020915 -In 10.18107 7.34521 13.11431 0.009547 0.020915 -0.009218 -In 7.34521 13.11431 10.18107 0.020915 -0.009218 0.009547 -In 7.34521 10.18107 13.11431 0.020915 0.009547 -0.009218 -In 10.24384 10.24384 4.39148 -0.00673 -0.00673 -0.008107 -In 10.24384 4.39148 10.24384 -0.00673 -0.008107 -0.00673 -In 4.39148 10.24384 10.24384 -0.008107 -0.00673 -0.00673 -In 7.32184 7.32184 4.41949 0.007312 0.007312 -0.008553 -In 7.32184 4.41949 7.32184 0.007312 -0.008553 0.007312 -In 4.41949 7.32184 7.32184 -0.008553 0.007312 0.007312 -In 13.17031 13.17031 10.29287 -0.00977 -0.00977 -0.011626 -In 13.17031 10.29287 13.17031 -0.00977 -0.011626 -0.00977 -In 10.29287 13.17031 13.17031 -0.011626 -0.00977 -0.00977 -In 13.21104 7.31397 4.34852 0.002208 0.004082 -0.004562 -In 13.21104 4.34852 7.31397 0.002208 -0.004562 0.004082 -In 7.31397 13.21104 4.34852 0.004082 0.002208 -0.004562 -In 4.34852 13.21104 7.31397 -0.004562 0.002208 0.004082 -In 7.31397 4.34852 13.21104 0.004082 -0.004562 0.002208 -In 4.34852 7.31397 13.21104 -0.004562 0.004082 0.002208 -In 10.23566 4.38691 4.38691 0.001541 -0.005556 -0.005556 -In 4.38691 10.23566 4.38691 -0.005556 0.001541 -0.005556 -In 4.38691 4.38691 10.23566 -0.005556 -0.005556 0.001541 -In 16.11327 10.24456 10.24456 -0.00064 0.001094 0.001094 -In 10.24456 16.11327 10.24456 0.001094 -0.00064 0.001094 -In 10.24456 10.24456 16.11327 0.001094 0.001094 -0.00064 -In 16.10243 7.3062 7.3062 0.000385 0.001091 0.001091 -In 13.16283 13.16283 4.39719 -0.001526 -0.001526 0.0037 -In 13.16283 4.39719 13.16283 -0.001526 0.0037 -0.001526 -In 7.3062 16.10243 7.3062 0.001091 0.000385 0.001091 -In 7.3062 7.3062 16.10243 0.001091 0.001091 0.000385 -In 4.39719 13.16283 13.16283 0.0037 -0.001526 -0.001526 -In 10.24239 7.3165 1.47183 0.00058 -0.000468 -0.000741 -In 7.3165 10.24239 1.47183 -0.000468 0.00058 -0.000741 -In 10.24239 1.47183 7.3165 0.00058 -0.000741 -0.000468 -In 7.3165 1.47183 10.24239 -0.000468 -0.000741 0.00058 -In 1.47183 10.24239 7.3165 -0.000741 0.00058 -0.000468 -In 1.47183 7.3165 10.24239 -0.000741 -0.000468 0.00058 -In 4.39356 4.39356 4.39356 0.001999 0.001999 0.001999 -In 16.09331 13.16488 7.31909 -0.00391 -0.002412 0.004187 -In 13.16488 16.09331 7.31909 -0.002412 -0.00391 0.004187 -In 16.09331 7.31909 13.16488 -0.00391 0.004187 -0.002412 -In 13.16488 7.31909 16.09331 -0.002412 0.004187 -0.00391 -In 7.31909 16.09331 13.16488 0.004187 -0.00391 -0.002412 -In 7.31909 13.16488 16.09331 0.004187 -0.002412 -0.00391 -In 16.07354 10.24637 4.41547 0.001141 -0.002442 -0.002337 -In 16.07354 4.41547 10.24637 0.001141 -0.002337 -0.002442 -In 10.24637 16.07354 4.41547 -0.002442 0.001141 -0.002337 -In 10.24637 4.41547 16.07354 -0.002442 -0.002337 0.001141 -In 4.41547 16.07354 10.24637 -0.002337 0.001141 -0.002442 -In 4.41547 10.24637 16.07354 -0.002337 -0.002442 0.001141 -In 13.1723 10.24685 1.46229 0.002475 -0.003054 0.000569 -In 10.24685 13.1723 1.46229 -0.003054 0.002475 0.000569 -In 13.1723 1.46229 10.24685 0.002475 0.000569 -0.003054 -In 10.24685 1.46229 13.1723 -0.003054 0.000569 0.002475 -In 1.46229 13.1723 10.24685 0.000569 0.002475 -0.003054 -In 1.46229 10.24685 13.1723 0.000569 -0.003054 0.002475 -In 7.31593 4.38996 1.46646 0.005903 -0.002012 -0.001081 -In 7.31593 1.46646 4.38996 0.005903 -0.001081 -0.002012 -In 4.38996 7.31593 1.46646 -0.002012 0.005903 -0.001081 -In 4.38996 1.46646 7.31593 -0.002012 -0.001081 0.005903 -In 1.46646 7.31593 4.38996 -0.001081 0.005903 -0.002012 -In 1.46646 4.38996 7.31593 -0.001081 -0.002012 0.005903 -In 16.11265 13.18344 13.18344 0.003967 0.002725 0.002725 -In 13.18344 16.11265 13.18344 0.002725 0.003967 0.002725 -In 13.18344 13.18344 16.11265 0.002725 0.002725 0.003967 -In 16.10373 4.38595 4.38595 -0.001214 -0.001624 -0.001624 -In 4.38595 16.10373 4.38595 -0.001624 -0.001214 -0.001624 -In 4.38595 4.38595 16.10373 -0.001624 -0.001624 -0.001214 -In 13.16909 4.38853 1.45925 -0.000482 -0.000646 -0.002711 -In 13.16909 1.45925 4.38853 -0.000482 -0.002711 -0.000646 -In 4.38853 13.16909 1.45925 -0.000646 -0.000482 -0.002711 -In 1.45925 13.16909 4.38853 -0.002711 -0.000482 -0.000646 -In 4.38853 1.45925 13.16909 -0.000646 -0.002711 -0.000482 -In 1.45925 4.38853 13.16909 -0.002711 -0.000646 -0.000482 -In 16.08091 16.08091 10.24649 0.002151 0.002151 -0.000246 -In 16.08091 10.24649 16.08091 0.002151 -0.000246 0.002151 -In 10.24649 16.08091 16.08091 -0.000246 0.002151 0.002151 -In 16.11009 7.31536 1.45044 -0.003824 0.005488 -0.001197 -In 16.11009 1.45044 7.31536 -0.003824 -0.001197 0.005488 -In 7.31536 16.11009 1.45044 0.005488 -0.003824 -0.001197 -In 1.45044 16.11009 7.31536 -0.001197 -0.003824 0.005488 -In 7.31536 1.45044 16.11009 0.005488 -0.001197 -0.003824 -In 1.45044 7.31536 16.11009 -0.001197 0.005488 -0.003824 -In 10.24618 1.45365 1.45365 -0.0006 0.000217 0.000217 -In 1.45365 10.24618 1.45365 0.000217 -0.0006 0.000217 -In 1.45365 1.45365 10.24618 0.000217 0.000217 -0.0006 -In 16.09586 16.09586 4.38921 -0.003002 -0.003002 0.001684 -In 16.09586 4.38921 16.09586 -0.003002 0.001684 -0.003002 -In 16.09792 13.16983 1.46714 0.00052 -0.001066 0.003482 -In 4.38921 16.09586 16.09586 0.001684 -0.003002 -0.003002 -In 13.16983 16.09792 1.46714 -0.001066 0.00052 0.003482 -In 16.09792 1.46714 13.16983 0.00052 0.003482 -0.001066 -In 13.16983 1.46714 16.09792 -0.001066 0.003482 0.00052 -In 1.46714 16.09792 13.16983 0.003482 0.00052 -0.001066 -In 1.46714 13.16983 16.09792 0.003482 -0.001066 0.00052 -In 4.38781 1.46498 1.46498 0.001907 -0.000908 -0.000908 -In 1.46498 4.38781 1.46498 -0.000908 0.001907 -0.000908 -In 1.46498 1.46498 4.38781 -0.000908 -0.000908 0.001907 -In 16.10116 16.10116 16.10116 0.002207 0.002207 0.002207 -In 16.09842 1.46399 1.46399 -0.003003 -0.000834 -0.000834 -In 1.46399 16.09842 1.46399 -0.000834 -0.003003 -0.000834 -In 1.46399 1.46399 16.09842 -0.000834 -0.000834 -0.003003 -P 10.30464 10.30464 10.30464 0.086641 0.086641 0.086641 -P 11.60331 11.60331 8.97394 0.010273 0.010273 0.008944 -P 11.60331 8.97394 11.60331 0.010273 0.008944 0.010273 -P 8.97394 11.60331 11.60331 0.008944 0.010273 0.010273 -P 11.74141 8.75441 5.7915 0.046725 0.025551 -0.050001 -P 11.74141 5.7915 8.75441 0.046725 -0.050001 0.025551 -P 8.75441 11.74141 5.7915 0.025551 0.046725 -0.050001 -P 8.75441 5.7915 11.74141 0.025551 -0.050001 0.046725 -P 5.7915 11.74141 8.75441 -0.050001 0.046725 0.025551 -P 5.7915 8.75441 11.74141 -0.050001 0.025551 0.046725 -P 8.8097 5.85757 5.85757 -0.027444 -0.038951 -0.038951 -P 5.85757 8.8097 5.85757 -0.038951 -0.027444 -0.038951 -P 5.85757 5.85757 8.8097 -0.038951 -0.038951 -0.027444 -P 14.64644 8.78229 8.78229 -0.007438 -0.001081 -0.001081 -P 8.78229 14.64644 8.78229 -0.001081 -0.007438 -0.001081 -P 8.78229 8.78229 14.64644 -0.001081 -0.001081 -0.007438 -P 8.77817 8.77817 2.93198 -0.000785 -0.000785 0.000925 -P 8.77817 2.93198 8.77817 -0.000785 0.000925 -0.000785 -P 2.93198 8.77817 8.77817 0.000925 -0.000785 -0.000785 -P 14.66151 11.71482 11.71482 0.003433 0.004031 0.004031 -P 11.71482 14.66151 11.71482 0.004031 0.003433 0.004031 -P 11.71482 11.71482 14.66151 0.004031 0.004031 0.003433 -P 14.58404 11.6976 5.90453 -0.003523 -0.003132 -0.002208 -P 11.6976 14.58404 5.90453 -0.003132 -0.003523 -0.002208 -P 14.58404 5.90453 11.6976 -0.003523 -0.002208 -0.003132 -P 11.6976 5.90453 14.58404 -0.003132 -0.002208 -0.003523 -P 5.90453 14.58404 11.6976 -0.002208 -0.003523 -0.003132 -P 5.90453 11.6976 14.58404 -0.002208 -0.003132 -0.003523 -P 14.63912 5.84548 5.84548 0.000788 0.000351 0.000351 -P 11.70703 11.70703 2.9227 -0.000743 -0.000743 0.004702 -P 11.70703 2.9227 11.70703 -0.000743 0.004702 -0.000743 -P 5.84548 14.63912 5.84548 0.000351 0.000788 0.000351 -P 5.84548 5.84548 14.63912 0.000351 0.000351 0.000788 -P 2.9227 11.70703 11.70703 0.004702 -0.000743 -0.000743 -P 11.71044 5.84836 2.92423 -0.000755 -0.001464 -0.000488 -P 11.71044 2.92423 5.84836 -0.000755 -0.000488 -0.001464 -P 5.84836 11.71044 2.92423 -0.001464 -0.000755 -0.000488 -P 2.92423 11.71044 5.84836 -0.000488 -0.000755 -0.001464 -P 5.84836 2.92423 11.71044 -0.001464 -0.000488 -0.000755 -P 2.92423 5.84836 11.71044 -0.000488 -0.001464 -0.000755 -P 5.861 5.861 2.93374 0.000522 0.000522 0.002975 -P 5.861 2.93374 5.861 0.000522 0.002975 0.000522 -P 2.93374 5.861 5.861 0.002975 0.000522 0.000522 -P 14.60968 14.60968 8.78338 0.002401 0.002401 -0.000102 -P 14.60968 8.78338 14.60968 0.002401 -0.000102 0.002401 -P 8.78338 14.60968 14.60968 -0.000102 0.002401 0.002401 -P 14.6601 8.78847 2.90136 0.002331 -0.001339 0.001054 -P 14.6601 2.90136 8.78847 0.002331 0.001054 -0.001339 -P 8.78847 14.6601 2.90136 -0.001339 0.002331 0.001054 -P 8.78847 2.90136 14.6601 -0.001339 0.001054 0.002331 -P 2.90136 14.6601 8.78847 0.001054 0.002331 -0.001339 -P 2.90136 8.78847 14.6601 0.001054 -0.001339 0.002331 -P 8.78325 2.9153 2.9153 0.002512 -0.000284 -0.000284 -P 2.9153 8.78325 2.9153 -0.000284 0.002512 -0.000284 -P 2.9153 2.9153 8.78325 -0.000284 -0.000284 0.002512 -P 0.00407 11.70831 8.77815 0.001993 -0.001004 -0.001248 -P 0.00407 8.77815 11.70831 0.001993 -0.001248 -0.001004 -P 11.70831 0.00407 8.77815 -0.001004 0.001993 -0.001248 -P 8.77815 0.00407 11.70831 -0.001248 0.001993 -0.001004 -P 11.70831 8.77815 0.00407 -0.001004 -0.001248 0.001993 -P 8.77815 11.70831 0.00407 -0.001248 -0.001004 0.001993 -P 17.56076 8.78309 5.85495 -0.000657 0.001173 3.9e-5 -P 17.56076 5.85495 8.78309 -0.000657 3.9e-5 0.001173 -P 8.78309 17.56076 5.85495 0.001173 -0.000657 3.9e-5 -P 5.85495 17.56076 8.78309 3.9e-5 -0.000657 0.001173 -P 8.78309 5.85495 17.56076 0.001173 3.9e-5 -0.000657 -P 5.85495 8.78309 17.56076 3.9e-5 0.001173 -0.000657 -P 14.63769 14.63769 14.63769 0.003791 0.003791 0.003791 -P 14.62829 14.62829 2.93308 -0.001629 -0.001629 0.003307 -P 14.62829 2.93308 14.62829 -0.001629 0.003307 -0.001629 -P 2.93308 14.62829 14.62829 0.003307 -0.001629 -0.001629 -P 14.63306 2.92507 2.92507 -0.002168 -0.000741 -0.000741 -P 2.92507 14.63306 2.92507 -0.000741 -0.002168 -0.000741 -P 2.92507 2.92507 14.63306 -0.000741 -0.000741 -0.002168 -P 2.9286 2.9286 2.9286 0.001868 0.001868 0.001868 -P 17.5609 14.63678 11.70819 0.004197 0.001719 0.000965 -P 17.5609 11.70819 14.63678 0.004197 0.000965 0.001719 -P 14.63678 17.5609 11.70819 0.001719 0.004197 0.000965 -P 14.63678 11.70819 17.5609 0.001719 0.000965 0.004197 -P 11.70819 17.5609 14.63678 0.000965 0.004197 0.001719 -P 11.70819 14.63678 17.5609 0.000965 0.001719 0.004197 -P 17.55472 14.63139 5.85556 -0.003077 -0.003264 -0.001663 -P 14.63139 17.55472 5.85556 -0.003264 -0.003077 -0.001663 -P 17.55472 5.85556 14.63139 -0.003077 -0.001663 -0.003264 -P 14.63139 5.85556 17.55472 -0.003264 -0.001663 -0.003077 -P 17.54763 11.7032 2.93764 0.000657 0.001768 0.00231 -P 5.85556 17.55472 14.63139 -0.001663 -0.003077 -0.003264 -P 5.85556 14.63139 17.55472 -0.001663 -0.003264 -0.003077 -P 11.7032 17.54763 2.93764 0.001768 0.000657 0.00231 -P 17.54763 2.93764 11.7032 0.000657 0.00231 0.001768 -P 11.7032 2.93764 17.54763 0.001768 0.00231 0.000657 -P 0.00215 5.85269 2.92362 -0.001407 0.000132 0.001481 -P 2.93764 17.54763 11.7032 0.00231 0.000657 0.001768 -P 0.00215 2.92362 5.85269 -0.001407 0.001481 0.000132 -P 2.93764 11.7032 17.54763 0.00231 0.001768 0.000657 -P 5.85269 0.00215 2.92362 0.000132 -0.001407 0.001481 -P 2.92362 0.00215 5.85269 0.001481 -0.001407 0.000132 -P 5.85269 2.92362 0.00215 0.000132 0.001481 -0.001407 -P 2.92362 5.85269 0.00215 0.001481 0.000132 -0.001407 -P 17.54691 17.54691 8.78906 0.001382 0.001382 -0.001682 -P 17.54691 8.78906 17.54691 0.001382 -0.001682 0.001382 -P 8.78906 17.54691 17.54691 -0.001682 0.001382 0.001382 -P 0.0011 0.0011 14.63288 0.000765 0.000765 -0.000929 -P 0.0011 14.63288 0.0011 0.000765 -0.000929 0.000765 -P 14.63288 0.0011 0.0011 -0.000929 0.000765 0.000765 -P 17.56047 17.56047 2.92725 -0.002175 -0.002175 -0.000279 -P 17.56047 2.92725 17.56047 -0.002175 -0.000279 -0.002175 -P 2.92725 17.56047 17.56047 -0.000279 -0.002175 -0.002175 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75072896 stress="-9.01388 0.0791 0.0791 0.0791 -9.01388 0.0791 0.0791 0.0791 -9.01388" pbc="T T T" -In 8.86514 8.86514 8.86514 -0.001882 -0.001882 -0.001882 -In 10.33268 7.29764 7.29764 -0.004322 -0.004418 -0.004418 -In 7.29764 10.33268 7.29764 -0.004418 -0.004322 -0.004418 -In 7.29764 7.29764 10.33268 -0.004418 -0.004418 -0.004322 -In 13.1138 10.18166 7.34632 -0.003586 0.004501 0.011093 -In 13.1138 7.34632 10.18166 -0.003586 0.011093 0.004501 -In 10.18166 13.1138 7.34632 0.004501 -0.003586 0.011093 -In 10.18166 7.34632 13.1138 0.004501 0.011093 -0.003586 -In 7.34632 13.1138 10.18166 0.011093 -0.003586 0.004501 -In 7.34632 10.18166 13.1138 0.011093 0.004501 -0.003586 -In 10.24348 10.24348 4.39105 -0.002666 -0.002666 -0.010004 -In 10.24348 4.39105 10.24348 -0.002666 -0.010004 -0.002666 -In 4.39105 10.24348 10.24348 -0.010004 -0.002666 -0.002666 -In 7.32222 7.32222 4.41902 0.00237 0.00237 -0.011015 -In 7.32222 4.41902 7.32222 0.00237 -0.011015 0.00237 -In 4.41902 7.32222 7.32222 -0.011015 0.00237 0.00237 -In 13.1698 13.1698 10.29223 -0.000421 -0.000421 -0.005264 -In 13.1698 10.29223 13.1698 -0.000421 -0.005264 -0.000421 -In 10.29223 13.1698 13.1698 -0.005264 -0.000421 -0.000421 -In 13.21117 7.31413 4.34826 0.009451 -0.00384 -0.009838 -In 13.21117 4.34826 7.31413 0.009451 -0.009838 -0.00384 -In 7.31413 13.21117 4.34826 -0.00384 0.009451 -0.009838 -In 4.34826 13.21117 7.31413 -0.009838 0.009451 -0.00384 -In 7.31413 4.34826 13.21117 -0.00384 -0.009838 0.009451 -In 4.34826 7.31413 13.21117 -0.009838 -0.00384 0.009451 -In 10.23578 4.38661 4.38661 0.004818 -0.008765 -0.008765 -In 4.38661 10.23578 4.38661 -0.008765 0.004818 -0.008765 -In 4.38661 4.38661 10.23578 -0.008765 -0.008765 0.004818 -In 16.11324 10.24463 10.24463 -0.000599 0.000931 0.000931 -In 10.24463 16.11324 10.24463 0.000931 -0.000599 0.000931 -In 10.24463 10.24463 16.11324 0.000931 0.000931 -0.000599 -In 16.10244 7.30627 7.30627 -6.0e-6 -0.00034 -0.00034 -In 13.16275 13.16275 4.39739 -0.001974 -0.001974 0.002413 -In 13.16275 4.39739 13.16275 -0.001974 0.002413 -0.001974 -In 7.30627 16.10244 7.30627 -0.00034 -6.0e-6 -0.00034 -In 7.30627 7.30627 16.10244 -0.00034 -0.00034 -6.0e-6 -In 4.39739 13.16275 13.16275 0.002413 -0.001974 -0.001974 -In 10.24243 7.31647 1.47179 0.000476 -0.001152 -0.000131 -In 7.31647 10.24243 1.47179 -0.001152 0.000476 -0.000131 -In 10.24243 1.47179 7.31647 0.000476 -0.000131 -0.001152 -In 7.31647 1.47179 10.24243 -0.001152 -0.000131 0.000476 -In 1.47179 10.24243 7.31647 -0.000131 0.000476 -0.001152 -In 1.47179 7.31647 10.24243 -0.000131 -0.001152 0.000476 -In 4.39368 4.39368 4.39368 0.001846 0.001846 0.001846 -In 16.0931 13.16476 7.3193 -0.003582 -0.002744 0.001135 -In 13.16476 16.0931 7.3193 -0.002744 -0.003582 0.001135 -In 16.0931 7.3193 13.16476 -0.003582 0.001135 -0.002744 -In 13.16476 7.3193 16.0931 -0.002744 0.001135 -0.003582 -In 7.3193 16.0931 13.16476 0.001135 -0.003582 -0.002744 -In 7.3193 13.16476 16.0931 0.001135 -0.002744 -0.003582 -In 16.0736 10.24628 4.41535 0.000589 -0.002301 -0.001553 -In 16.0736 4.41535 10.24628 0.000589 -0.001553 -0.002301 -In 10.24628 16.0736 4.41535 -0.002301 0.000589 -0.001553 -In 10.24628 4.41535 16.0736 -0.002301 -0.001553 0.000589 -In 4.41535 16.0736 10.24628 -0.001553 0.000589 -0.002301 -In 4.41535 10.24628 16.0736 -0.001553 -0.002301 0.000589 -In 13.17243 10.24668 1.46232 0.000837 -0.00038 0.002259 -In 10.24668 13.17243 1.46232 -0.00038 0.000837 0.002259 -In 13.17243 1.46232 10.24668 0.000837 0.002259 -0.00038 -In 10.24668 1.46232 13.17243 -0.00038 0.002259 0.000837 -In 1.46232 13.17243 10.24668 0.002259 0.000837 -0.00038 -In 1.46232 10.24668 13.17243 0.002259 -0.00038 0.000837 -In 7.31625 4.38986 1.4664 0.001818 -0.000722 0.000154 -In 7.31625 1.4664 4.38986 0.001818 0.000154 -0.000722 -In 4.38986 7.31625 1.4664 -0.000722 0.001818 0.000154 -In 4.38986 1.4664 7.31625 -0.000722 0.000154 0.001818 -In 1.4664 7.31625 4.38986 0.000154 0.001818 -0.000722 -In 1.4664 4.38986 7.31625 0.000154 -0.000722 0.001818 -In 16.11286 13.18359 13.18359 0.004491 0.003566 0.003566 -In 13.18359 16.11286 13.18359 0.003566 0.004491 0.003566 -In 13.18359 13.18359 16.11286 0.003566 0.003566 0.004491 -In 16.10365 4.38586 4.38586 -0.000792 -0.001044 -0.001044 -In 4.38586 16.10365 4.38586 -0.001044 -0.000792 -0.001044 -In 4.38586 4.38586 16.10365 -0.001044 -0.001044 -0.000792 -In 13.16908 4.38849 1.4591 0.000259 0.000185 -0.001603 -In 13.16908 1.4591 4.38849 0.000259 -0.001603 0.000185 -In 4.38849 13.16908 1.4591 0.000185 0.000259 -0.001603 -In 1.4591 13.16908 4.38849 -0.001603 0.000259 0.000185 -In 4.38849 1.4591 13.16908 0.000185 -0.001603 0.000259 -In 1.4591 4.38849 13.16908 -0.001603 0.000185 0.000259 -In 16.08102 16.08102 10.24647 0.002392 0.002392 0.001154 -In 16.08102 10.24647 16.08102 0.002392 0.001154 0.002392 -In 10.24647 16.08102 16.08102 0.001154 0.002392 0.002392 -In 16.10987 7.31562 1.45037 -0.002561 0.002296 -0.001266 -In 16.10987 1.45037 7.31562 -0.002561 -0.001266 0.002296 -In 7.31562 16.10987 1.45037 0.002296 -0.002561 -0.001266 -In 1.45037 16.10987 7.31562 -0.001266 -0.002561 0.002296 -In 7.31562 1.45037 16.10987 0.002296 -0.001266 -0.002561 -In 1.45037 7.31562 16.10987 -0.001266 0.002296 -0.002561 -In 10.24618 1.45366 1.45366 -0.00057 -2.5e-5 -2.5e-5 -In 1.45366 10.24618 1.45366 -2.5e-5 -0.00057 -2.5e-5 -In 1.45366 1.45366 10.24618 -2.5e-5 -2.5e-5 -0.00057 -In 16.09569 16.09569 4.3893 -0.002108 -0.002108 0.001186 -In 16.09569 4.3893 16.09569 -0.002108 0.001186 -0.002108 -In 16.09795 13.16979 1.46734 0.000275 9.5e-5 0.003244 -In 4.3893 16.09569 16.09569 0.001186 -0.002108 -0.002108 -In 13.16979 16.09795 1.46734 9.5e-5 0.000275 0.003244 -In 16.09795 1.46734 13.16979 0.000275 0.003244 9.5e-5 -In 13.16979 1.46734 16.09795 9.5e-5 0.003244 0.000275 -In 1.46734 16.09795 13.16979 0.003244 0.000275 9.5e-5 -In 1.46734 13.16979 16.09795 0.003244 9.5e-5 0.000275 -In 4.3879 1.46492 1.46492 0.001175 -0.000412 -0.000412 -In 1.46492 4.3879 1.46492 -0.000412 0.001175 -0.000412 -In 1.46492 1.46492 4.3879 -0.000412 -0.000412 0.001175 -In 16.10129 16.10129 16.10129 0.002566 0.002566 0.002566 -In 16.09826 1.46394 1.46394 -0.001405 -0.000434 -0.000434 -In 1.46394 16.09826 1.46394 -0.000434 -0.001405 -0.000434 -In 1.46394 1.46394 16.09826 -0.000434 -0.000434 -0.001405 -P 10.30932 10.30932 10.30932 0.034778 0.034778 0.034778 -P 11.60371 11.60371 8.97449 0.016796 0.016796 0.008993 -P 11.60371 8.97449 11.60371 0.016796 0.008993 0.016796 -P 8.97449 11.60371 11.60371 0.008993 0.016796 0.016796 -P 11.74383 8.75577 5.78891 0.023847 0.016689 -0.022417 -P 11.74383 5.78891 8.75577 0.023847 -0.022417 0.016689 -P 8.75577 11.74383 5.78891 0.016689 0.023847 -0.022417 -P 8.75577 5.78891 11.74383 0.016689 -0.022417 0.023847 -P 5.78891 11.74383 8.75577 -0.022417 0.023847 0.016689 -P 5.78891 8.75577 11.74383 -0.022417 0.016689 0.023847 -P 8.80827 5.85555 5.85555 -0.017972 -0.025549 -0.025549 -P 5.85555 8.80827 5.85555 -0.025549 -0.017972 -0.025549 -P 5.85555 5.85555 8.80827 -0.025549 -0.025549 -0.017972 -P 14.64607 8.78222 8.78222 -0.005759 0.001633 0.001633 -P 8.78222 14.64607 8.78222 0.001633 -0.005759 0.001633 -P 8.78222 8.78222 14.64607 0.001633 0.001633 -0.005759 -P 8.77813 8.77813 2.93203 -0.000461 -0.000461 -0.003336 -P 8.77813 2.93203 8.77813 -0.000461 -0.003336 -0.000461 -P 2.93203 8.77813 8.77813 -0.003336 -0.000461 -0.000461 -P 14.66173 11.71504 11.71504 -0.001468 0.002096 0.002096 -P 11.71504 14.66173 11.71504 0.002096 -0.001468 0.002096 -P 11.71504 11.71504 14.66173 0.002096 0.002096 -0.001468 -P 14.58386 11.69738 5.9044 -0.003015 -0.00174 0.002584 -P 11.69738 14.58386 5.9044 -0.00174 -0.003015 0.002584 -P 14.58386 5.9044 11.69738 -0.003015 0.002584 -0.00174 -P 11.69738 5.9044 14.58386 -0.00174 0.002584 -0.003015 -P 5.9044 14.58386 11.69738 0.002584 -0.003015 -0.00174 -P 5.9044 11.69738 14.58386 0.002584 -0.00174 -0.003015 -P 14.63915 5.8455 5.8455 -0.000645 0.000273 0.000273 -P 11.70699 11.70699 2.92294 -0.000479 -0.000479 -0.000619 -P 11.70699 2.92294 11.70699 -0.000479 -0.000619 -0.000479 -P 5.8455 14.63915 5.8455 0.000273 -0.000645 0.000273 -P 5.8455 5.8455 14.63915 0.000273 0.000273 -0.000645 -P 2.92294 11.70699 11.70699 -0.000619 -0.000479 -0.000479 -P 11.7104 5.84829 2.92421 7.0e-6 -0.000531 -0.000276 -P 11.7104 2.92421 5.84829 7.0e-6 -0.000276 -0.000531 -P 5.84829 11.7104 2.92421 -0.000531 7.0e-6 -0.000276 -P 2.92421 11.7104 5.84829 -0.000276 7.0e-6 -0.000531 -P 5.84829 2.92421 11.7104 -0.000531 -0.000276 7.0e-6 -P 2.92421 5.84829 11.7104 -0.000276 -0.000531 7.0e-6 -P 5.86103 5.86103 2.93389 0.001047 0.001047 -0.001763 -P 5.86103 2.93389 5.86103 0.001047 -0.001763 0.001047 -P 2.93389 5.86103 5.86103 -0.001763 0.001047 0.001047 -P 14.60981 14.60981 8.78341 0.000852 0.000852 0.001886 -P 14.60981 8.78341 14.60981 0.000852 0.001886 0.000852 -P 8.78341 14.60981 14.60981 0.001886 0.000852 0.000852 -P 14.6602 8.78841 2.90143 0.003504 -0.000688 -0.001492 -P 14.6602 2.90143 8.78841 0.003504 -0.001492 -0.000688 -P 8.78841 14.6602 2.90143 -0.000688 0.003504 -0.001492 -P 8.78841 2.90143 14.6602 -0.000688 -0.001492 0.003504 -P 2.90143 14.6602 8.78841 -0.001492 0.003504 -0.000688 -P 2.90143 8.78841 14.6602 -0.001492 -0.000688 0.003504 -P 8.78339 2.9153 2.9153 0.002808 -0.002473 -0.002473 -P 2.9153 8.78339 2.9153 -0.002473 0.002808 -0.002473 -P 2.9153 2.9153 8.78339 -0.002473 -0.002473 0.002808 -P 0.0042 11.70825 8.77809 0.000724 -0.000926 -0.000422 -P 0.0042 8.77809 11.70825 0.000724 -0.000422 -0.000926 -P 11.70825 0.0042 8.77809 -0.000926 0.000724 -0.000422 -P 8.77809 0.0042 11.70825 -0.000422 0.000724 -0.000926 -P 11.70825 8.77809 0.0042 -0.000926 -0.000422 0.000724 -P 8.77809 11.70825 0.0042 -0.000422 -0.000926 0.000724 -P 17.56074 8.78315 5.85496 -0.001095 0.001452 0.001005 -P 17.56074 5.85496 8.78315 -0.001095 0.001005 0.001452 -P 8.78315 17.56074 5.85496 0.001452 -0.001095 0.001005 -P 5.85496 17.56074 8.78315 0.001005 -0.001095 0.001452 -P 8.78315 5.85496 17.56074 0.001452 0.001005 -0.001095 -P 5.85496 8.78315 17.56074 0.001005 0.001452 -0.001095 -P 14.6379 14.6379 14.6379 0.002788 0.002788 0.002788 -P 14.62818 14.62818 2.93326 -0.001718 -0.001718 0.0024 -P 14.62818 2.93326 14.62818 -0.001718 0.0024 -0.001718 -P 2.93326 14.62818 14.62818 0.0024 -0.001718 -0.001718 -P 14.63292 2.92503 2.92503 -0.002245 -0.000741 -0.000741 -P 2.92503 14.63292 2.92503 -0.000741 -0.002245 -0.000741 -P 2.92503 2.92503 14.63292 -0.000741 -0.000741 -0.002245 -P 2.92871 2.92871 2.92871 0.000924 0.000924 0.000924 -P 17.56114 14.63688 11.70824 0.002524 0.00157 -0.000171 -P 17.56114 11.70824 14.63688 0.002524 -0.000171 0.00157 -P 14.63688 17.56114 11.70824 0.00157 0.002524 -0.000171 -P 14.63688 11.70824 17.56114 0.00157 -0.000171 0.002524 -P 11.70824 17.56114 14.63688 -0.000171 0.002524 0.00157 -P 11.70824 14.63688 17.56114 -0.000171 0.00157 0.002524 -P 17.55456 14.63121 5.85549 -0.00237 -0.002679 0.000582 -P 14.63121 17.55456 5.85549 -0.002679 -0.00237 0.000582 -P 17.55456 5.85549 14.63121 -0.00237 0.000582 -0.002679 -P 14.63121 5.85549 17.55456 -0.002679 0.000582 -0.00237 -P 17.54766 11.70327 2.93777 0.000406 0.00044 0.001346 -P 5.85549 17.55456 14.63121 0.000582 -0.00237 -0.002679 -P 5.85549 14.63121 17.55456 0.000582 -0.002679 -0.00237 -P 11.70327 17.54766 2.93777 0.00044 0.000406 0.001346 -P 17.54766 2.93777 11.70327 0.000406 0.001346 0.00044 -P 11.70327 2.93777 17.54766 0.00044 0.001346 0.000406 -P 0.00207 5.85272 2.9237 -0.001986 0.001513 -4.7e-5 -P 2.93777 17.54766 11.70327 0.001346 0.000406 0.00044 -P 0.00207 2.9237 5.85272 -0.001986 -4.7e-5 0.001513 -P 2.93777 11.70327 17.54766 0.001346 0.00044 0.000406 -P 5.85272 0.00207 2.9237 0.001513 -0.001986 -4.7e-5 -P 2.9237 0.00207 5.85272 -4.7e-5 -0.001986 0.001513 -P 5.85272 2.9237 0.00207 0.001513 -4.7e-5 -0.001986 -P 2.9237 5.85272 0.00207 -4.7e-5 0.001513 -0.001986 -P 17.54698 17.54698 8.78899 0.000827 0.000827 -0.000766 -P 17.54698 8.78899 17.54698 0.000827 -0.000766 0.000827 -P 8.78899 17.54698 17.54698 -0.000766 0.000827 0.000827 -P 0.00114 0.00114 14.63281 0.000371 0.000371 -0.001684 -P 0.00114 14.63281 0.00114 0.000371 -0.001684 0.000371 -P 14.63281 0.00114 0.00114 -0.001684 0.000371 0.000371 -P 17.56035 17.56035 2.92725 -0.001927 -0.001927 -5.0e-6 -P 17.56035 2.92725 17.56035 -0.001927 -5.0e-6 -0.001927 -P 2.92725 17.56035 17.56035 -5.0e-6 -0.001927 -0.001927 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75167523 stress="-9.01383 0.0721 0.0721 0.0721 -9.01383 0.0721 0.0721 0.0721 -9.01383" pbc="T T T" -In 8.86544 8.86544 8.86544 0.011725 0.011725 0.011725 -In 10.33301 7.29591 7.29591 0.003905 0.002616 0.002616 -In 7.29591 10.33301 7.29591 0.002616 0.003905 0.002616 -In 7.29591 7.29591 10.33301 0.002616 0.002616 0.003905 -In 13.11327 10.18227 7.34747 0.002253 -0.000754 0.000827 -In 13.11327 7.34747 10.18227 0.002253 0.000827 -0.000754 -In 10.18227 13.11327 7.34747 -0.000754 0.002253 0.000827 -In 10.18227 7.34747 13.11327 -0.000754 0.000827 0.002253 -In 7.34747 13.11327 10.18227 0.000827 0.002253 -0.000754 -In 7.34747 10.18227 13.11327 0.000827 -0.000754 0.002253 -In 10.24312 10.24312 4.3906 0.001556 0.001556 -0.011915 -In 10.24312 4.3906 10.24312 0.001556 -0.011915 0.001556 -In 4.3906 10.24312 10.24312 -0.011915 0.001556 0.001556 -In 7.32261 7.32261 4.41854 -0.002762 -0.002762 -0.01354 -In 7.32261 4.41854 7.32261 -0.002762 -0.01354 -0.002762 -In 4.41854 7.32261 7.32261 -0.01354 -0.002762 -0.002762 -In 13.16926 13.16926 10.29156 0.0093 0.0093 0.001236 -In 13.16926 10.29156 13.16926 0.0093 0.001236 0.0093 -In 10.29156 13.16926 13.16926 0.001236 0.0093 0.0093 -In 13.21131 7.31428 4.34799 0.01695 -0.012066 -0.015272 -In 13.21131 4.34799 7.31428 0.01695 -0.015272 -0.012066 -In 7.31428 13.21131 4.34799 -0.012066 0.01695 -0.015272 -In 4.34799 13.21131 7.31428 -0.015272 0.01695 -0.012066 -In 7.31428 4.34799 13.21131 -0.012066 -0.015272 0.01695 -In 4.34799 7.31428 13.21131 -0.015272 -0.012066 0.01695 -In 10.2359 4.3863 4.3863 0.008185 -0.012032 -0.012032 -In 4.3863 10.2359 4.3863 -0.012032 0.008185 -0.012032 -In 4.3863 4.3863 10.2359 -0.012032 -0.012032 0.008185 -In 16.11321 10.2447 10.2447 -0.000558 0.000781 0.000781 -In 10.2447 16.11321 10.2447 0.000781 -0.000558 0.000781 -In 10.2447 10.2447 16.11321 0.000781 0.000781 -0.000558 -In 16.10245 7.30633 7.30633 -0.000402 -0.001823 -0.001823 -In 13.16267 13.16267 4.3976 -0.002459 -0.002459 0.001033 -In 13.16267 4.3976 13.16267 -0.002459 0.001033 -0.002459 -In 7.30633 16.10245 7.30633 -0.001823 -0.000402 -0.001823 -In 7.30633 7.30633 16.10245 -0.001823 -0.001823 -0.000402 -In 4.3976 13.16267 13.16267 0.001033 -0.002459 -0.002459 -In 10.24247 7.31643 1.47174 0.000389 -0.001863 0.000469 -In 7.31643 10.24247 1.47174 -0.001863 0.000389 0.000469 -In 10.24247 1.47174 7.31643 0.000389 0.000469 -0.001863 -In 7.31643 1.47174 10.24247 -0.001863 0.000469 0.000389 -In 1.47174 10.24247 7.31643 0.000469 0.000389 -0.001863 -In 1.47174 7.31643 10.24247 0.000469 -0.001863 0.000389 -In 4.3938 4.3938 4.3938 0.001702 0.001702 0.001702 -In 16.09289 13.16462 7.31952 -0.003242 -0.003055 -0.002013 -In 13.16462 16.09289 7.31952 -0.003055 -0.003242 -0.002013 -In 16.09289 7.31952 13.16462 -0.003242 -0.002013 -0.003055 -In 13.16462 7.31952 16.09289 -0.003055 -0.002013 -0.003242 -In 7.31952 16.09289 13.16462 -0.002013 -0.003242 -0.003055 -In 7.31952 13.16462 16.09289 -0.002013 -0.003055 -0.003242 -In 16.07365 10.24618 4.41524 2.6e-5 -0.00218 -0.000752 -In 16.07365 4.41524 10.24618 2.6e-5 -0.000752 -0.00218 -In 10.24618 16.07365 4.41524 -0.00218 2.6e-5 -0.000752 -In 10.24618 4.41524 16.07365 -0.00218 -0.000752 2.6e-5 -In 4.41524 16.07365 10.24618 -0.000752 2.6e-5 -0.00218 -In 4.41524 10.24618 16.07365 -0.000752 -0.00218 2.6e-5 -In 13.17256 10.2465 1.46235 -0.000868 0.002422 0.004008 -In 10.2465 13.17256 1.46235 0.002422 -0.000868 0.004008 -In 13.17256 1.46235 10.2465 -0.000868 0.004008 0.002422 -In 10.2465 1.46235 13.17256 0.002422 0.004008 -0.000868 -In 1.46235 13.17256 10.2465 0.004008 -0.000868 0.002422 -In 1.46235 10.2465 13.17256 0.004008 0.002422 -0.000868 -In 7.31657 4.38975 1.46634 -0.002437 0.000604 0.001437 -In 7.31657 1.46634 4.38975 -0.002437 0.001437 0.000604 -In 4.38975 7.31657 1.46634 0.000604 -0.002437 0.001437 -In 4.38975 1.46634 7.31657 0.000604 0.001437 -0.002437 -In 1.46634 7.31657 4.38975 0.001437 -0.002437 0.000604 -In 1.46634 4.38975 7.31657 0.001437 0.000604 -0.002437 -In 16.11309 13.18375 13.18375 0.005013 0.004417 0.004417 -In 13.18375 16.11309 13.18375 0.004417 0.005013 0.004417 -In 13.18375 13.18375 16.11309 0.004417 0.004417 0.005013 -In 16.10357 4.38576 4.38576 -0.000349 -0.000453 -0.000453 -In 4.38576 16.10357 4.38576 -0.000453 -0.000349 -0.000453 -In 4.38576 4.38576 16.10357 -0.000453 -0.000453 -0.000349 -In 13.16906 4.38846 1.45895 0.001059 0.001047 -0.000457 -In 13.16906 1.45895 4.38846 0.001059 -0.000457 0.001047 -In 4.38846 13.16906 1.45895 0.001047 0.001059 -0.000457 -In 1.45895 13.16906 4.38846 -0.000457 0.001059 0.001047 -In 4.38846 1.45895 13.16906 0.001047 -0.000457 0.001059 -In 1.45895 4.38846 13.16906 -0.000457 0.001047 0.001059 -In 16.08113 16.08113 10.24645 0.002628 0.002628 0.002574 -In 16.08113 10.24645 16.08113 0.002628 0.002574 0.002628 -In 10.24645 16.08113 16.08113 0.002574 0.002628 0.002628 -In 16.10964 7.31589 1.45029 -0.001267 -0.001021 -0.001329 -In 16.10964 1.45029 7.31589 -0.001267 -0.001329 -0.001021 -In 7.31589 16.10964 1.45029 -0.001021 -0.001267 -0.001329 -In 1.45029 16.10964 7.31589 -0.001329 -0.001267 -0.001021 -In 7.31589 1.45029 16.10964 -0.001021 -0.001329 -0.001267 -In 1.45029 7.31589 16.10964 -0.001329 -0.001021 -0.001267 -In 10.24618 1.45366 1.45366 -0.000595 -0.000274 -0.000274 -In 1.45366 10.24618 1.45366 -0.000274 -0.000595 -0.000274 -In 1.45366 1.45366 10.24618 -0.000274 -0.000274 -0.000595 -In 16.09553 16.09553 4.38939 -0.001176 -0.001176 0.000661 -In 16.09553 4.38939 16.09553 -0.001176 0.000661 -0.001176 -In 16.09798 13.16974 1.46753 6.0e-6 0.001283 0.002963 -In 4.38939 16.09553 16.09553 0.000661 -0.001176 -0.001176 -In 13.16974 16.09798 1.46753 0.001283 6.0e-6 0.002963 -In 16.09798 1.46753 13.16974 6.0e-6 0.002963 0.001283 -In 13.16974 1.46753 16.09798 0.001283 0.002963 6.0e-6 -In 1.46753 16.09798 13.16974 0.002963 6.0e-6 0.001283 -In 1.46753 13.16974 16.09798 0.002963 0.001283 6.0e-6 -In 4.38801 1.46486 1.46486 0.000432 0.000109 0.000109 -In 1.46486 4.38801 1.46486 0.000109 0.000432 0.000109 -In 1.46486 1.46486 4.38801 0.000109 0.000109 0.000432 -In 16.10142 16.10142 16.10142 0.002912 0.002912 0.002912 -In 16.09809 1.4639 1.4639 0.000186 -1.5e-5 -1.5e-5 -In 1.4639 16.09809 1.4639 -1.5e-5 0.000186 -1.5e-5 -In 1.4639 1.4639 16.09809 -1.5e-5 -1.5e-5 0.000186 -P 10.31416 10.31416 10.31416 -0.017925 -0.017925 -0.017925 -P 11.60413 11.60413 8.97506 0.023597 0.023597 0.008908 -P 11.60413 8.97506 11.60413 0.023597 0.008908 0.023597 -P 8.97506 11.60413 11.60413 0.008908 0.023597 0.023597 -P 11.74632 8.75717 5.78623 0.000437 0.007912 0.005858 -P 11.74632 5.78623 8.75717 0.000437 0.005858 0.007912 -P 8.75717 11.74632 5.78623 0.007912 0.000437 0.005858 -P 8.75717 5.78623 11.74632 0.007912 0.005858 0.000437 -P 5.78623 11.74632 8.75717 0.005858 0.000437 0.007912 -P 5.78623 8.75717 11.74632 0.005858 0.007912 0.000437 -P 8.80679 5.85347 5.85347 -0.008366 -0.011819 -0.011819 -P 5.85347 8.80679 5.85347 -0.011819 -0.008366 -0.011819 -P 5.85347 5.85347 8.80679 -0.011819 -0.011819 -0.008366 -P 14.64569 8.78214 8.78214 -0.004067 0.004425 0.004425 -P 8.78214 14.64569 8.78214 0.004425 -0.004067 0.004425 -P 8.78214 8.78214 14.64569 0.004425 0.004425 -0.004067 -P 8.77809 8.77809 2.93208 -0.000133 -0.000133 -0.007741 -P 8.77809 2.93208 8.77809 -0.000133 -0.007741 -0.000133 -P 2.93208 8.77809 8.77809 -0.007741 -0.000133 -0.000133 -P 14.66195 11.71528 11.71528 -0.006531 0.000105 0.000105 -P 11.71528 14.66195 11.71528 0.000105 -0.006531 0.000105 -P 11.71528 11.71528 14.66195 0.000105 0.000105 -0.006531 -P 14.58367 11.69715 5.90426 -0.002494 -0.000313 0.007529 -P 11.69715 14.58367 5.90426 -0.000313 -0.002494 0.007529 -P 14.58367 5.90426 11.69715 -0.002494 0.007529 -0.000313 -P 11.69715 5.90426 14.58367 -0.000313 0.007529 -0.002494 -P 5.90426 14.58367 11.69715 0.007529 -0.002494 -0.000313 -P 5.90426 11.69715 14.58367 0.007529 -0.000313 -0.002494 -P 14.63918 5.84552 5.84552 -0.002106 0.000199 0.000199 -P 11.70694 11.70694 2.92319 -0.000206 -0.000206 -0.00608 -P 11.70694 2.92319 11.70694 -0.000206 -0.00608 -0.000206 -P 5.84552 14.63918 5.84552 0.000199 -0.002106 0.000199 -P 5.84552 5.84552 14.63918 0.000199 0.000199 -0.002106 -P 2.92319 11.70694 11.70694 -0.00608 -0.000206 -0.000206 -P 11.71036 5.84822 2.92419 0.00079 0.000416 -6.3e-5 -P 11.71036 2.92419 5.84822 0.00079 -6.3e-5 0.000416 -P 5.84822 11.71036 2.92419 0.000416 0.00079 -6.3e-5 -P 2.92419 11.71036 5.84822 -6.3e-5 0.00079 0.000416 -P 5.84822 2.92419 11.71036 0.000416 -6.3e-5 0.00079 -P 2.92419 5.84822 11.71036 -6.3e-5 0.000416 0.00079 -P 5.86107 5.86107 2.93404 0.001596 0.001596 -0.006635 -P 5.86107 2.93404 5.86107 0.001596 -0.006635 0.001596 -P 2.93404 5.86107 5.86107 -0.006635 0.001596 0.001596 -P 14.60995 14.60995 8.78344 -0.000722 -0.000722 0.003939 -P 14.60995 8.78344 14.60995 -0.000722 0.003939 -0.000722 -P 8.78344 14.60995 14.60995 0.003939 -0.000722 -0.000722 -P 14.6603 8.78834 2.9015 0.004736 -2.0e-5 -0.00411 -P 14.6603 2.9015 8.78834 0.004736 -0.00411 -2.0e-5 -P 8.78834 14.6603 2.9015 -2.0e-5 0.004736 -0.00411 -P 8.78834 2.9015 14.6603 -2.0e-5 -0.00411 0.004736 -P 2.9015 14.6603 8.78834 -0.00411 0.004736 -2.0e-5 -P 2.9015 8.78834 14.6603 -0.00411 -2.0e-5 0.004736 -P 8.78354 2.9153 2.9153 0.00313 -0.004734 -0.004734 -P 2.9153 8.78354 2.9153 -0.004734 0.00313 -0.004734 -P 2.9153 2.9153 8.78354 -0.004734 -0.004734 0.00313 -P 0.00433 11.70819 8.77802 -0.000579 -0.000846 0.000418 -P 0.00433 8.77802 11.70819 -0.000579 0.000418 -0.000846 -P 11.70819 0.00433 8.77802 -0.000846 -0.000579 0.000418 -P 8.77802 0.00433 11.70819 0.000418 -0.000579 -0.000846 -P 11.70819 8.77802 0.00433 -0.000846 0.000418 -0.000579 -P 8.77802 11.70819 0.00433 0.000418 -0.000846 -0.000579 -P 17.56071 8.78322 5.85496 -0.001546 0.00175 0.001999 -P 17.56071 5.85496 8.78322 -0.001546 0.001999 0.00175 -P 8.78322 17.56071 5.85496 0.00175 -0.001546 0.001999 -P 5.85496 17.56071 8.78322 0.001999 -0.001546 0.00175 -P 8.78322 5.85496 17.56071 0.00175 0.001999 -0.001546 -P 5.85496 8.78322 17.56071 0.001999 0.00175 -0.001546 -P 14.63812 14.63812 14.63812 0.001767 0.001767 0.001767 -P 14.62808 14.62808 2.93345 -0.001807 -0.001807 0.001484 -P 14.62808 2.93345 14.62808 -0.001807 0.001484 -0.001807 -P 2.93345 14.62808 14.62808 0.001484 -0.001807 -0.001807 -P 14.63278 2.92499 2.92499 -0.002338 -0.000743 -0.000743 -P 2.92499 14.63278 2.92499 -0.000743 -0.002338 -0.000743 -P 2.92499 2.92499 14.63278 -0.000743 -0.000743 -0.002338 -P 2.92883 2.92883 2.92883 -3.8e-5 -3.8e-5 -3.8e-5 -P 0.00011 14.63698 11.7083 0.000817 0.001432 -0.001341 -P 0.00011 11.7083 14.63698 0.000817 -0.001341 0.001432 -P 14.63698 0.00011 11.7083 0.001432 0.000817 -0.001341 -P 14.63698 11.7083 0.00011 0.001432 -0.001341 0.000817 -P 11.7083 0.00011 14.63698 -0.001341 0.000817 0.001432 -P 11.7083 14.63698 0.00011 -0.001341 0.001432 0.000817 -P 17.55439 14.63102 5.85541 -0.001644 -0.002084 0.002892 -P 14.63102 17.55439 5.85541 -0.002084 -0.001644 0.002892 -P 17.55439 5.85541 14.63102 -0.001644 0.002892 -0.002084 -P 14.63102 5.85541 17.55439 -0.002084 0.002892 -0.001644 -P 17.5477 11.70333 2.93789 0.000162 -0.000925 0.000364 -P 5.85541 17.55439 14.63102 0.002892 -0.001644 -0.002084 -P 5.85541 14.63102 17.55439 0.002892 -0.002084 -0.001644 -P 11.70333 17.5477 2.93789 -0.000925 0.000162 0.000364 -P 17.5477 2.93789 11.70333 0.000162 0.000364 -0.000925 -P 11.70333 2.93789 17.5477 -0.000925 0.000364 0.000162 -P 0.00198 5.85275 2.92378 -0.002582 0.002942 -0.001614 -P 2.93789 17.5477 11.70333 0.000364 0.000162 -0.000925 -P 0.00198 2.92378 5.85275 -0.002582 -0.001614 0.002942 -P 2.93789 11.70333 17.5477 0.000364 -0.000925 0.000162 -P 5.85275 0.00198 2.92378 0.002942 -0.002582 -0.001614 -P 2.92378 0.00198 5.85275 -0.001614 -0.002582 0.002942 -P 5.85275 2.92378 0.00198 0.002942 -0.001614 -0.002582 -P 2.92378 5.85275 0.00198 -0.001614 0.002942 -0.002582 -P 17.54706 17.54706 8.78892 0.000272 0.000272 0.000177 -P 17.54706 8.78892 17.54706 0.000272 0.000177 0.000272 -P 8.78892 17.54706 17.54706 0.000177 0.000272 0.000272 -P 0.00118 0.00118 14.63274 -2.3e-5 -2.3e-5 -0.002472 -P 0.00118 14.63274 0.00118 -2.3e-5 -0.002472 -2.3e-5 -P 14.63274 0.00118 0.00118 -0.002472 -2.3e-5 -2.3e-5 -P 17.56023 17.56023 2.92724 -0.001678 -0.001678 0.000281 -P 17.56023 2.92724 17.56023 -0.001678 0.000281 -0.001678 -P 2.92724 17.56023 17.56023 0.000281 -0.001678 -0.001678 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75236685 stress="-9.014 0.08372 0.08372 0.08372 -9.014 0.08372 0.08372 0.08372 -9.014" pbc="T T T" -In 8.86626 8.86626 8.86626 0.003435 0.003435 0.003435 -In 10.33334 7.29566 7.29566 0.000257 0.000283 0.000283 -In 7.29566 10.33334 7.29566 0.000283 0.000257 0.000283 -In 7.29566 7.29566 10.33334 0.000283 0.000283 0.000257 -In 13.11328 10.18236 7.3478 0.000499 0.002284 0.002437 -In 13.11328 7.3478 10.18236 0.000499 0.002437 0.002284 -In 10.18236 13.11328 7.3478 0.002284 0.000499 0.002437 -In 10.18236 7.3478 13.11328 0.002284 0.002437 0.000499 -In 7.3478 13.11328 10.18236 0.002437 0.000499 0.002284 -In 7.3478 10.18236 13.11328 0.002437 0.002284 0.000499 -In 10.24313 10.24313 4.38974 0.001524 0.001524 -0.006527 -In 10.24313 4.38974 10.24313 0.001524 -0.006527 0.001524 -In 4.38974 10.24313 10.24313 -0.006527 0.001524 0.001524 -In 7.32253 7.32253 4.41756 -0.002318 -0.002318 -0.009237 -In 7.32253 4.41756 7.32253 -0.002318 -0.009237 -0.002318 -In 4.41756 7.32253 7.32253 -0.009237 -0.002318 -0.002318 -In 13.16972 13.16972 10.29148 0.011571 0.011571 0.00756 -In 13.16972 10.29148 13.16972 0.011571 0.00756 0.011571 -In 10.29148 13.16972 13.16972 0.00756 0.011571 0.011571 -In 13.21241 7.31356 4.34696 0.007748 -0.003959 -0.006588 -In 13.21241 4.34696 7.31356 0.007748 -0.006588 -0.003959 -In 7.31356 13.21241 4.34696 -0.003959 0.007748 -0.006588 -In 4.34696 13.21241 7.31356 -0.006588 0.007748 -0.003959 -In 7.31356 4.34696 13.21241 -0.003959 -0.006588 0.007748 -In 4.34696 7.31356 13.21241 -0.006588 -0.003959 0.007748 -In 10.23645 4.38546 4.38546 0.005618 -0.008311 -0.008311 -In 4.38546 10.23645 4.38546 -0.008311 0.005618 -0.008311 -In 4.38546 4.38546 10.23645 -0.008311 -0.008311 0.005618 -In 16.11316 10.24476 10.24476 -0.00162 0.001893 0.001893 -In 10.24476 16.11316 10.24476 0.001893 -0.00162 0.001893 -In 10.24476 10.24476 16.11316 0.001893 0.001893 -0.00162 -In 16.10243 7.30623 7.30623 -0.002354 0.001117 0.001117 -In 13.1625 13.1625 4.39772 -0.002682 -0.002682 0.002696 -In 13.1625 4.39772 13.1625 -0.002682 0.002696 -0.002682 -In 7.30623 16.10243 7.30623 0.001117 -0.002354 0.001117 -In 7.30623 7.30623 16.10243 0.001117 0.001117 -0.002354 -In 4.39772 13.1625 13.1625 0.002696 -0.002682 -0.002682 -In 10.2425 7.31631 1.47176 0.001368 -0.000994 -0.001345 -In 7.31631 10.2425 1.47176 -0.000994 0.001368 -0.001345 -In 10.2425 1.47176 7.31631 0.001368 -0.001345 -0.000994 -In 7.31631 1.47176 10.2425 -0.000994 -0.001345 0.001368 -In 1.47176 10.2425 7.31631 -0.001345 0.001368 -0.000994 -In 1.47176 7.31631 10.2425 -0.001345 -0.000994 0.001368 -In 4.39394 4.39394 4.39394 0.001942 0.001942 0.001942 -In 16.09263 13.1644 7.31945 -0.002354 -0.002115 0.000394 -In 13.1644 16.09263 7.31945 -0.002115 -0.002354 0.000394 -In 16.09263 7.31945 13.1644 -0.002354 0.000394 -0.002115 -In 13.1644 7.31945 16.09263 -0.002115 0.000394 -0.002354 -In 7.31945 16.09263 13.1644 0.000394 -0.002354 -0.002115 -In 7.31945 13.1644 16.09263 0.000394 -0.002115 -0.002354 -In 16.07367 10.24602 4.41516 -0.000978 0.000516 0.001653 -In 16.07367 4.41516 10.24602 -0.000978 0.001653 0.000516 -In 10.24602 16.07367 4.41516 0.000516 -0.000978 0.001653 -In 10.24602 4.41516 16.07367 0.000516 0.001653 -0.000978 -In 4.41516 16.07367 10.24602 0.001653 -0.000978 0.000516 -In 4.41516 10.24602 16.07367 0.001653 0.000516 -0.000978 -In 13.17254 10.24661 1.46262 -0.000583 0.000766 0.000478 -In 10.24661 13.17254 1.46262 0.000766 -0.000583 0.000478 -In 13.17254 1.46262 10.24661 -0.000583 0.000478 0.000766 -In 10.24661 1.46262 13.17254 0.000766 0.000478 -0.000583 -In 1.46262 13.17254 10.24661 0.000478 -0.000583 0.000766 -In 1.46262 10.24661 13.17254 0.000478 0.000766 -0.000583 -In 7.3165 4.38977 1.46641 -0.000413 6.4e-5 -0.001031 -In 7.3165 1.46641 4.38977 -0.000413 -0.001031 6.4e-5 -In 4.38977 7.3165 1.46641 6.4e-5 -0.000413 -0.001031 -In 4.38977 1.46641 7.3165 6.4e-5 -0.001031 -0.000413 -In 1.46641 7.3165 4.38977 -0.001031 -0.000413 6.4e-5 -In 1.46641 4.38977 7.3165 -0.001031 6.4e-5 -0.000413 -In 16.11346 13.18407 13.18407 0.001997 0.001219 0.001219 -In 13.18407 16.11346 13.18407 0.001219 0.001997 0.001219 -In 13.18407 13.18407 16.11346 0.001219 0.001219 0.001997 -In 16.10352 4.38571 4.38571 6.0e-6 -0.000317 -0.000317 -In 4.38571 16.10352 4.38571 -0.000317 6.0e-6 -0.000317 -In 4.38571 4.38571 16.10352 -0.000317 -0.000317 6.0e-6 -In 13.16913 4.38852 1.45889 0.00047 0.001154 -0.001323 -In 13.16913 1.45889 4.38852 0.00047 -0.001323 0.001154 -In 4.38852 13.16913 1.45889 0.001154 0.00047 -0.001323 -In 1.45889 13.16913 4.38852 -0.001323 0.00047 0.001154 -In 4.38852 1.45889 13.16913 0.001154 -0.001323 0.00047 -In 1.45889 4.38852 13.16913 -0.001323 0.001154 0.00047 -In 16.08133 16.08133 10.24661 0.001721 0.001721 0.0012 -In 16.08133 10.24661 16.08133 0.001721 0.0012 0.001721 -In 10.24661 16.08133 16.08133 0.0012 0.001721 0.001721 -In 16.1095 7.31589 1.45019 0.000149 -0.001229 -0.003577 -In 16.1095 1.45019 7.31589 0.000149 -0.003577 -0.001229 -In 7.31589 16.1095 1.45019 -0.001229 0.000149 -0.003577 -In 1.45019 16.1095 7.31589 -0.003577 0.000149 -0.001229 -In 7.31589 1.45019 16.1095 -0.001229 -0.003577 0.000149 -In 1.45019 7.31589 16.1095 -0.003577 -0.001229 0.000149 -In 10.24614 1.45365 1.45365 0.000989 -0.002027 -0.002027 -In 1.45365 10.24614 1.45365 -0.002027 0.000989 -0.002027 -In 1.45365 1.45365 10.24614 -0.002027 -0.002027 0.000989 -In 16.09541 16.09541 4.38946 -0.001176 -0.001176 0.001394 -In 16.09541 4.38946 16.09541 -0.001176 0.001394 -0.001176 -In 16.09799 13.16982 1.46777 -0.000217 0.000343 0.002055 -In 4.38946 16.09541 16.09541 0.001394 -0.001176 -0.001176 -In 13.16982 16.09799 1.46777 0.000343 -0.000217 0.002055 -In 16.09799 1.46777 13.16982 -0.000217 0.002055 0.000343 -In 13.16982 1.46777 16.09799 0.000343 0.002055 -0.000217 -In 1.46777 16.09799 13.16982 0.002055 -0.000217 0.000343 -In 1.46777 13.16982 16.09799 0.002055 0.000343 -0.000217 -In 4.38806 1.46485 1.46485 0.000801 -0.000547 -0.000547 -In 1.46485 4.38806 1.46485 -0.000547 0.000801 -0.000547 -In 1.46485 1.46485 4.38806 -0.000547 -0.000547 0.000801 -In 16.10164 16.10164 16.10164 0.002205 0.002205 0.002205 -In 16.09806 1.46388 1.46388 -0.00015 -0.000336 -0.000336 -In 1.46388 16.09806 1.46388 -0.000336 -0.00015 -0.000336 -In 1.46388 1.46388 16.09806 -0.000336 -0.000336 -0.00015 -P 10.31419 10.31419 10.31419 -0.004016 -0.004016 -0.004016 -P 11.60573 11.60573 8.97576 0.009206 0.009206 0.004387 -P 11.60573 8.97576 11.60573 0.009206 0.004387 0.009206 -P 8.97576 11.60573 11.60573 0.004387 0.009206 0.009206 -P 11.74696 8.75802 5.78595 0.000341 -0.003019 0.000797 -P 11.74696 5.78595 8.75802 0.000341 0.000797 -0.003019 -P 8.75802 11.74696 5.78595 -0.003019 0.000341 0.000797 -P 8.75802 5.78595 11.74696 -0.003019 0.000797 0.000341 -P 5.78595 11.74696 8.75802 0.000797 0.000341 -0.003019 -P 5.78595 8.75802 11.74696 0.000797 -0.003019 0.000341 -P 8.8059 5.85221 5.85221 0.000428 -0.004605 -0.004605 -P 5.85221 8.8059 5.85221 -0.004605 0.000428 -0.004605 -P 5.85221 5.85221 8.8059 -0.004605 -0.004605 0.000428 -P 14.64533 8.78241 8.78241 0.001053 0.001457 0.001457 -P 8.78241 14.64533 8.78241 0.001457 0.001053 0.001457 -P 8.78241 8.78241 14.64533 0.001457 0.001457 0.001053 -P 8.77807 8.77807 2.93161 -0.000151 -0.000151 -0.006399 -P 8.77807 2.93161 8.77807 -0.000151 -0.006399 -0.000151 -P 2.93161 8.77807 8.77807 -0.006399 -0.000151 -0.000151 -P 14.66159 11.71534 11.71534 0.00018 0.002532 0.002532 -P 11.71534 14.66159 11.71534 0.002532 0.00018 0.002532 -P 11.71534 11.71534 14.66159 0.002532 0.002532 0.00018 -P 14.58347 11.69707 5.90471 -0.000763 -0.001551 0.001966 -P 11.69707 14.58347 5.90471 -0.001551 -0.000763 0.001966 -P 14.58347 5.90471 11.69707 -0.000763 0.001966 -0.001551 -P 11.69707 5.90471 14.58347 -0.001551 0.001966 -0.000763 -P 5.90471 14.58347 11.69707 0.001966 -0.000763 -0.001551 -P 5.90471 11.69707 14.58347 0.001966 -0.001551 -0.000763 -P 14.63906 5.84554 5.84554 0.002266 -0.001323 -0.001323 -P 11.70692 11.70692 2.92287 0.001344 0.001344 -0.00402 -P 11.70692 2.92287 11.70692 0.001344 -0.00402 0.001344 -P 5.84554 14.63906 5.84554 -0.001323 0.002266 -0.001323 -P 5.84554 5.84554 14.63906 -0.001323 -0.001323 0.002266 -P 2.92287 11.70692 11.70692 -0.00402 0.001344 0.001344 -P 11.7104 5.84823 2.92418 0.00133 -0.000658 -0.002155 -P 11.7104 2.92418 5.84823 0.00133 -0.002155 -0.000658 -P 5.84823 11.7104 2.92418 -0.000658 0.00133 -0.002155 -P 2.92418 11.7104 5.84823 -0.002155 0.00133 -0.000658 -P 5.84823 2.92418 11.7104 -0.000658 -0.002155 0.00133 -P 2.92418 5.84823 11.7104 -0.002155 -0.000658 0.00133 -P 5.86118 5.86118 2.93366 -0.001709 -0.001709 -0.005779 -P 5.86118 2.93366 5.86118 -0.001709 -0.005779 -0.001709 -P 2.93366 5.86118 5.86118 -0.005779 -0.001709 -0.001709 -P 14.60994 14.60994 8.7837 0.00255 0.00255 0.000835 -P 14.60994 8.7837 14.60994 0.00255 0.000835 0.00255 -P 8.7837 14.60994 14.60994 0.000835 0.00255 0.00255 -P 14.66063 8.78833 2.90126 0.004119 0.001672 -0.004556 -P 14.66063 2.90126 8.78833 0.004119 -0.004556 0.001672 -P 8.78833 14.66063 2.90126 0.001672 0.004119 -0.004556 -P 8.78833 2.90126 14.66063 0.001672 -0.004556 0.004119 -P 2.90126 14.66063 8.78833 -0.004556 0.004119 0.001672 -P 2.90126 8.78833 14.66063 -0.004556 0.001672 0.004119 -P 8.78378 2.915 2.915 -0.000689 -0.004247 -0.004247 -P 2.915 8.78378 2.915 -0.004247 -0.000689 -0.004247 -P 2.915 2.915 8.78378 -0.004247 -0.004247 -0.000689 -P 0.00432 11.70812 8.77804 0.000327 0.000596 0.000397 -P 0.00432 8.77804 11.70812 0.000327 0.000397 0.000596 -P 11.70812 0.00432 8.77804 0.000596 0.000327 0.000397 -P 8.77804 0.00432 11.70812 0.000397 0.000327 0.000596 -P 11.70812 8.77804 0.00432 0.000596 0.000397 0.000327 -P 8.77804 11.70812 0.00432 0.000397 0.000596 0.000327 -P 17.56061 8.78334 5.85509 -0.000275 -0.00023 0.000204 -P 17.56061 5.85509 8.78334 -0.000275 0.000204 -0.00023 -P 8.78334 17.56061 5.85509 -0.00023 -0.000275 0.000204 -P 5.85509 17.56061 8.78334 0.000204 -0.000275 -0.00023 -P 8.78334 5.85509 17.56061 -0.00023 0.000204 -0.000275 -P 5.85509 8.78334 17.56061 0.000204 -0.00023 -0.000275 -P 14.63829 14.63829 14.63829 0.002541 0.002541 0.002541 -P 14.62794 14.62794 2.93359 -0.001578 -0.001578 0.00195 -P 14.62794 2.93359 14.62794 -0.001578 0.00195 -0.001578 -P 2.93359 14.62794 14.62794 0.00195 -0.001578 -0.001578 -P 14.6326 2.92494 2.92494 -0.00098 -0.000284 -0.000284 -P 2.92494 14.6326 2.92494 -0.000284 -0.00098 -0.000284 -P 2.92494 2.92494 14.6326 -0.000284 -0.000284 -0.00098 -P 2.92885 2.92885 2.92885 0.000419 0.000419 0.000419 -P 0.00022 14.63709 11.70822 0.002089 0.001279 -0.00045 -P 0.00022 11.70822 14.63709 0.002089 -0.00045 0.001279 -P 14.63709 0.00022 11.70822 0.001279 0.002089 -0.00045 -P 14.63709 11.70822 0.00022 0.001279 -0.00045 0.002089 -P 11.70822 0.00022 14.63709 -0.00045 0.002089 0.001279 -P 11.70822 14.63709 0.00022 -0.00045 0.001279 0.002089 -P 17.55424 14.63084 5.85558 -0.001634 -0.001183 0.00198 -P 14.63084 17.55424 5.85558 -0.001183 -0.001634 0.00198 -P 17.55424 5.85558 14.63084 -0.001634 0.00198 -0.001183 -P 14.63084 5.85558 17.55424 -0.001183 0.00198 -0.001634 -P 17.54772 11.70329 2.93795 0.000249 -0.000873 0.000462 -P 5.85558 17.55424 14.63084 0.00198 -0.001634 -0.001183 -P 5.85558 14.63084 17.55424 0.00198 -0.001183 -0.001634 -P 11.70329 17.54772 2.93795 -0.000873 0.000249 0.000462 -P 17.54772 2.93795 11.70329 0.000249 0.000462 -0.000873 -P 11.70329 2.93795 17.54772 -0.000873 0.000462 0.000249 -P 0.0018 5.85294 2.9237 -0.00145 0.001334 -0.001195 -P 2.93795 17.54772 11.70329 0.000462 0.000249 -0.000873 -P 0.0018 2.9237 5.85294 -0.00145 -0.001195 0.001334 -P 2.93795 11.70329 17.54772 0.000462 -0.000873 0.000249 -P 5.85294 0.0018 2.9237 0.001334 -0.00145 -0.001195 -P 2.9237 0.0018 5.85294 -0.001195 -0.00145 0.001334 -P 5.85294 2.9237 0.0018 0.001334 -0.001195 -0.00145 -P 2.9237 5.85294 0.0018 -0.001195 0.001334 -0.00145 -P 17.5471 17.5471 8.78891 2.0e-6 2.0e-6 -0.000391 -P 17.5471 8.78891 17.5471 2.0e-6 -0.000391 2.0e-6 -P 8.78891 17.5471 17.5471 -0.000391 2.0e-6 2.0e-6 -P 0.00118 0.00118 14.63257 0.000527 0.000527 -0.001356 -P 0.00118 14.63257 0.00118 0.000527 -0.001356 0.000527 -P 14.63257 0.00118 0.00118 -0.001356 0.000527 0.000527 -P 17.56009 17.56009 2.92725 -0.000794 -0.000794 0.000633 -P 17.56009 2.92725 17.56009 -0.000794 0.000633 -0.000794 -P 2.92725 17.56009 17.56009 0.000633 -0.000794 -0.000794 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75249328 stress="-9.0154 0.09378 0.09378 0.09378 -9.0154 0.09378 0.09378 0.09378 -9.0154" pbc="T T T" -In 8.86698 8.86698 8.86698 -0.004221 -0.004221 -0.004221 -In 10.33363 7.29543 7.29543 -0.00312 -0.001646 -0.001646 -In 7.29543 10.33363 7.29543 -0.001646 -0.00312 -0.001646 -In 7.29543 7.29543 10.33363 -0.001646 -0.001646 -0.00312 -In 13.11329 10.18245 7.34809 -0.001162 0.004932 0.003665 -In 13.11329 7.34809 10.18245 -0.001162 0.003665 0.004932 -In 10.18245 13.11329 7.34809 0.004932 -0.001162 0.003665 -In 10.18245 7.34809 13.11329 0.004932 0.003665 -0.001162 -In 7.34809 13.11329 10.18245 0.003665 -0.001162 0.004932 -In 7.34809 10.18245 13.11329 0.003665 0.004932 -0.001162 -In 10.24314 10.24314 4.38898 0.00144 0.00144 -0.001356 -In 10.24314 4.38898 10.24314 0.00144 -0.001356 0.00144 -In 4.38898 10.24314 10.24314 -0.001356 0.00144 0.00144 -In 7.32245 7.32245 4.4167 -0.001872 -0.001872 -0.004991 -In 7.32245 4.4167 7.32245 -0.001872 -0.004991 -0.001872 -In 4.4167 7.32245 7.32245 -0.004991 -0.001872 -0.001872 -In 13.17013 13.17013 10.29141 0.013321 0.013321 0.013326 -In 13.17013 10.29141 13.17013 0.013321 0.013326 0.013321 -In 10.29141 13.17013 13.17013 0.013326 0.013321 0.013321 -In 13.21339 7.31292 4.34605 -0.00096 0.003553 0.001571 -In 13.21339 4.34605 7.31292 -0.00096 0.001571 0.003553 -In 7.31292 13.21339 4.34605 0.003553 -0.00096 0.001571 -In 4.34605 13.21339 7.31292 0.001571 -0.00096 0.003553 -In 7.31292 4.34605 13.21339 0.003553 0.001571 -0.00096 -In 4.34605 7.31292 13.21339 0.001571 0.003553 -0.00096 -In 10.23693 4.38473 4.38473 0.003152 -0.004687 -0.004687 -In 4.38473 10.23693 4.38473 -0.004687 0.003152 -0.004687 -In 4.38473 4.38473 10.23693 -0.004687 -0.004687 0.003152 -In 16.11312 10.24482 10.24482 -0.002493 0.002785 0.002785 -In 10.24482 16.11312 10.24482 0.002785 -0.002493 0.002785 -In 10.24482 10.24482 16.11312 0.002785 0.002785 -0.002493 -In 16.10241 7.30615 7.30615 -0.004092 0.003828 0.003828 -In 13.16235 13.16235 4.39782 -0.002741 -0.002741 0.004075 -In 13.16235 4.39782 13.16235 -0.002741 0.004075 -0.002741 -In 7.30615 16.10241 7.30615 0.003828 -0.004092 0.003828 -In 7.30615 7.30615 16.10241 0.003828 0.003828 -0.004092 -In 4.39782 13.16235 13.16235 0.004075 -0.002741 -0.002741 -In 10.24253 7.3162 1.47178 0.002175 -8.4e-5 -0.002944 -In 7.3162 10.24253 1.47178 -8.4e-5 0.002175 -0.002944 -In 10.24253 1.47178 7.3162 0.002175 -0.002944 -8.4e-5 -In 7.3162 1.47178 10.24253 -8.4e-5 -0.002944 0.002175 -In 1.47178 10.24253 7.3162 -0.002944 0.002175 -8.4e-5 -In 1.47178 7.3162 10.24253 -0.002944 -8.4e-5 0.002175 -In 4.39406 4.39406 4.39406 0.002015 0.002015 0.002015 -In 16.0924 13.1642 7.31938 -0.001443 -0.001168 0.002601 -In 13.1642 16.0924 7.31938 -0.001168 -0.001443 0.002601 -In 16.0924 7.31938 13.1642 -0.001443 0.002601 -0.001168 -In 13.1642 7.31938 16.0924 -0.001168 0.002601 -0.001443 -In 7.31938 16.0924 13.1642 0.002601 -0.001443 -0.001168 -In 7.31938 13.1642 16.0924 0.002601 -0.001168 -0.001443 -In 16.07368 10.24588 4.41509 -0.001916 0.003015 0.003811 -In 16.07368 4.41509 10.24588 -0.001916 0.003811 0.003015 -In 10.24588 16.07368 4.41509 0.003015 -0.001916 0.003811 -In 10.24588 4.41509 16.07368 0.003015 0.003811 -0.001916 -In 4.41509 16.07368 10.24588 0.003811 -0.001916 0.003015 -In 4.41509 10.24588 16.07368 0.003811 0.003015 -0.001916 -In 13.17252 10.24671 1.46285 -0.00031 -0.000802 -0.002832 -In 10.24671 13.17252 1.46285 -0.000802 -0.00031 -0.002832 -In 13.17252 1.46285 10.24671 -0.00031 -0.002832 -0.000802 -In 10.24671 1.46285 13.17252 -0.000802 -0.002832 -0.00031 -In 1.46285 13.17252 10.24671 -0.002832 -0.00031 -0.000802 -In 1.46285 10.24671 13.17252 -0.002832 -0.000802 -0.00031 -In 7.31643 4.38978 1.46648 0.001477 -0.00045 -0.003249 -In 7.31643 1.46648 4.38978 0.001477 -0.003249 -0.00045 -In 4.38978 7.31643 1.46648 -0.00045 0.001477 -0.003249 -In 4.38978 1.46648 7.31643 -0.00045 -0.003249 0.001477 -In 1.46648 7.31643 4.38978 -0.003249 0.001477 -0.00045 -In 1.46648 4.38978 7.31643 -0.003249 -0.00045 0.001477 -In 16.11378 13.18434 13.18434 -0.000829 -0.001732 -0.001732 -In 13.18434 16.11378 13.18434 -0.001732 -0.000829 -0.001732 -In 13.18434 13.18434 16.11378 -0.001732 -0.001732 -0.000829 -In 16.10349 4.38566 4.38566 0.000331 -0.000179 -0.000179 -In 4.38566 16.10349 4.38566 -0.000179 0.000331 -0.000179 -In 4.38566 4.38566 16.10349 -0.000179 -0.000179 0.000331 -In 13.16919 4.38857 1.45883 -0.000121 0.00121 -0.002043 -In 13.16919 1.45883 4.38857 -0.000121 -0.002043 0.00121 -In 4.38857 13.16919 1.45883 0.00121 -0.000121 -0.002043 -In 1.45883 13.16919 4.38857 -0.002043 -0.000121 0.00121 -In 4.38857 1.45883 13.16919 0.00121 -0.002043 -0.000121 -In 1.45883 4.38857 13.16919 -0.002043 0.00121 -0.000121 -In 16.0815 16.0815 10.24674 0.000826 0.000826 -7.4e-5 -In 16.0815 10.24674 16.0815 0.000826 -7.4e-5 0.000826 -In 10.24674 16.0815 16.0815 -7.4e-5 0.000826 0.000826 -In 16.10939 7.31589 1.4501 0.001509 -0.001448 -0.005516 -In 16.10939 1.4501 7.31589 0.001509 -0.005516 -0.001448 -In 7.31589 16.10939 1.4501 -0.001448 0.001509 -0.005516 -In 1.4501 16.10939 7.31589 -0.005516 0.001509 -0.001448 -In 7.31589 1.4501 16.10939 -0.001448 -0.005516 0.001509 -In 1.4501 7.31589 16.10939 -0.005516 -0.001448 0.001509 -In 10.24611 1.45364 1.45364 0.002439 -0.003592 -0.003592 -In 1.45364 10.24611 1.45364 -0.003592 0.002439 -0.003592 -In 1.45364 1.45364 10.24611 -0.003592 -0.003592 0.002439 -In 16.09531 16.09531 4.38951 -0.001088 -0.001088 0.001999 -In 16.09531 4.38951 16.09531 -0.001088 0.001999 -0.001088 -In 16.098 13.16988 1.46798 -0.000399 -0.000521 0.001119 -In 4.38951 16.09531 16.09531 0.001999 -0.001088 -0.001088 -In 13.16988 16.098 1.46798 -0.000521 -0.000399 0.001119 -In 16.098 1.46798 13.16988 -0.000399 0.001119 -0.000521 -In 13.16988 1.46798 16.098 -0.000521 0.001119 -0.000399 -In 1.46798 16.098 13.16988 0.001119 -0.000399 -0.000521 -In 1.46798 13.16988 16.098 0.001119 -0.000521 -0.000399 -In 4.3881 1.46484 1.46484 0.001092 -0.001116 -0.001116 -In 1.46484 4.3881 1.46484 -0.001116 0.001092 -0.001116 -In 1.46484 1.46484 4.3881 -0.001116 -0.001116 0.001092 -In 16.10183 16.10183 16.10183 0.001542 0.001542 0.001542 -In 16.09803 1.46387 1.46387 -0.000437 -0.000629 -0.000629 -In 1.46387 16.09803 1.46387 -0.000629 -0.000437 -0.000629 -In 1.46387 1.46387 16.09803 -0.000629 -0.000629 -0.000437 -P 10.31422 10.31422 10.31422 0.008157 0.008157 0.008157 -P 11.60713 11.60713 8.97638 -0.003382 -0.003382 0.000348 -P 11.60713 8.97638 11.60713 -0.003382 0.000348 -0.003382 -P 8.97638 11.60713 11.60713 0.000348 -0.003382 -0.003382 -P 11.74751 8.75875 5.78571 0.000212 -0.012515 -0.003569 -P 11.74751 5.78571 8.75875 0.000212 -0.003569 -0.012515 -P 8.75875 11.74751 5.78571 -0.012515 0.000212 -0.003569 -P 8.75875 5.78571 11.74751 -0.012515 -0.003569 0.000212 -P 5.78571 11.74751 8.75875 -0.003569 0.000212 -0.012515 -P 5.78571 8.75875 11.74751 -0.003569 -0.012515 0.000212 -P 8.80512 5.85111 5.85111 0.008085 0.001636 0.001636 -P 5.85111 8.80512 5.85111 0.001636 0.008085 0.001636 -P 5.85111 5.85111 8.80512 0.001636 0.001636 0.008085 -P 14.64503 8.78264 8.78264 0.005533 -0.00111 -0.00111 -P 8.78264 14.64503 8.78264 -0.00111 0.005533 -0.00111 -P 8.78264 8.78264 14.64503 -0.00111 -0.00111 0.005533 -P 8.77805 8.77805 2.93119 -0.000167 -0.000167 -0.005324 -P 8.77805 2.93119 8.77805 -0.000167 -0.005324 -0.000167 -P 2.93119 8.77805 8.77805 -0.005324 -0.000167 -0.000167 -P 14.66127 11.71539 11.71539 0.005991 0.004634 0.004634 -P 11.71539 14.66127 11.71539 0.004634 0.005991 0.004634 -P 11.71539 11.71539 14.66127 0.004634 0.004634 0.005991 -P 14.58329 11.69701 5.9051 0.000732 -0.002628 -0.00285 -P 11.69701 14.58329 5.9051 -0.002628 0.000732 -0.00285 -P 14.58329 5.9051 11.69701 0.000732 -0.00285 -0.002628 -P 11.69701 5.9051 14.58329 -0.002628 -0.00285 0.000732 -P 5.9051 14.58329 11.69701 -0.00285 0.000732 -0.002628 -P 5.9051 11.69701 14.58329 -0.00285 -0.002628 0.000732 -P 14.63895 5.84556 5.84556 0.00608 -0.002675 -0.002675 -P 11.7069 11.7069 2.92258 0.002705 0.002705 -0.002297 -P 11.7069 2.92258 11.7069 0.002705 -0.002297 0.002705 -P 5.84556 14.63895 5.84556 -0.002675 0.00608 -0.002675 -P 5.84556 5.84556 14.63895 -0.002675 -0.002675 0.00608 -P 2.92258 11.7069 11.7069 -0.002297 0.002705 0.002705 -P 11.71043 5.84824 2.92417 0.001828 -0.001601 -0.004001 -P 11.71043 2.92417 5.84824 0.001828 -0.004001 -0.001601 -P 5.84824 11.71043 2.92417 -0.001601 0.001828 -0.004001 -P 2.92417 11.71043 5.84824 -0.004001 0.001828 -0.001601 -P 5.84824 2.92417 11.71043 -0.001601 -0.004001 0.001828 -P 2.92417 5.84824 11.71043 -0.004001 -0.001601 0.001828 -P 5.86127 5.86127 2.93332 -0.004602 -0.004602 -0.005106 -P 5.86127 2.93332 5.86127 -0.004602 -0.005106 -0.004602 -P 2.93332 5.86127 5.86127 -0.005106 -0.004602 -0.004602 -P 14.60993 14.60993 8.78392 0.005394 0.005394 -0.001865 -P 14.60993 8.78392 14.60993 0.005394 -0.001865 0.005394 -P 8.78392 14.60993 14.60993 -0.001865 0.005394 0.005394 -P 14.66091 8.78831 2.90105 0.003608 0.003149 -0.004988 -P 14.66091 2.90105 8.78831 0.003608 -0.004988 0.003149 -P 8.78831 14.66091 2.90105 0.003149 0.003608 -0.004988 -P 8.78831 2.90105 14.66091 0.003149 -0.004988 0.003608 -P 2.90105 14.66091 8.78831 -0.004988 0.003608 0.003149 -P 2.90105 8.78831 14.66091 -0.004988 0.003149 0.003608 -P 8.78398 2.91473 2.91473 -0.004029 -0.00386 -0.00386 -P 2.91473 8.78398 2.91473 -0.00386 -0.004029 -0.00386 -P 2.91473 2.91473 8.78398 -0.00386 -0.00386 -0.004029 -P 0.00432 11.70806 8.77805 0.001118 0.001846 0.000381 -P 0.00432 8.77805 11.70806 0.001118 0.000381 0.001846 -P 11.70806 0.00432 8.77805 0.001846 0.001118 0.000381 -P 8.77805 0.00432 11.70806 0.000381 0.001118 0.001846 -P 11.70806 8.77805 0.00432 0.001846 0.000381 0.001118 -P 8.77805 11.70806 0.00432 0.000381 0.001846 0.001118 -P 17.56052 8.78345 5.85521 0.000826 -0.001969 -0.001365 -P 17.56052 5.85521 8.78345 0.000826 -0.001365 -0.001969 -P 8.78345 17.56052 5.85521 -0.001969 0.000826 -0.001365 -P 5.85521 17.56052 8.78345 -0.001365 0.000826 -0.001969 -P 8.78345 5.85521 17.56052 -0.001969 -0.001365 0.000826 -P 5.85521 8.78345 17.56052 -0.001365 -0.001969 0.000826 -P 14.63843 14.63843 14.63843 0.003232 0.003232 0.003232 -P 14.62781 14.62781 2.93371 -0.001393 -0.001393 0.002346 -P 14.62781 2.93371 14.62781 -0.001393 0.002346 -0.001393 -P 2.93371 14.62781 14.62781 0.002346 -0.001393 -0.001393 -P 14.63244 2.92489 2.92489 0.000186 0.00012 0.00012 -P 2.92489 14.63244 2.92489 0.00012 0.000186 0.00012 -P 2.92489 2.92489 14.63244 0.00012 0.00012 0.000186 -P 2.92888 2.92888 2.92888 0.000823 0.000823 0.000823 -P 0.00032 14.63719 11.70816 0.003209 0.001152 0.000307 -P 0.00032 11.70816 14.63719 0.003209 0.000307 0.001152 -P 14.63719 0.00032 11.70816 0.001152 0.003209 0.000307 -P 14.63719 11.70816 0.00032 0.001152 0.000307 0.003209 -P 11.70816 0.00032 14.63719 0.000307 0.003209 0.001152 -P 11.70816 14.63719 0.00032 0.000307 0.001152 0.003209 -P 17.55411 14.63068 5.85573 -0.001624 -0.0004 0.001199 -P 14.63068 17.55411 5.85573 -0.0004 -0.001624 0.001199 -P 17.55411 5.85573 14.63068 -0.001624 0.001199 -0.0004 -P 14.63068 5.85573 17.55411 -0.0004 0.001199 -0.001624 -P 17.54773 11.70325 2.93799 0.000325 -0.000862 0.000541 -P 5.85573 17.55411 14.63068 0.001199 -0.001624 -0.0004 -P 5.85573 14.63068 17.55411 0.001199 -0.0004 -0.001624 -P 11.70325 17.54773 2.93799 -0.000862 0.000325 0.000541 -P 17.54773 2.93799 11.70325 0.000325 0.000541 -0.000862 -P 11.70325 2.93799 17.54773 -0.000862 0.000541 0.000325 -P 0.00163 5.85311 2.92363 -0.000481 -4.8e-5 -0.000839 -P 2.93799 17.54773 11.70325 0.000541 0.000325 -0.000862 -P 0.00163 2.92363 5.85311 -0.000481 -0.000839 -4.8e-5 -P 2.93799 11.70325 17.54773 0.000541 -0.000862 0.000325 -P 5.85311 0.00163 2.92363 -4.8e-5 -0.000481 -0.000839 -P 2.92363 0.00163 5.85311 -0.000839 -0.000481 -4.8e-5 -P 5.85311 2.92363 0.00163 -4.8e-5 -0.000839 -0.000481 -P 2.92363 5.85311 0.00163 -0.000839 -4.8e-5 -0.000481 -P 17.54713 17.54713 8.78891 -0.000231 -0.000231 -0.000891 -P 17.54713 8.78891 17.54713 -0.000231 -0.000891 -0.000231 -P 8.78891 17.54713 17.54713 -0.000891 -0.000231 -0.000231 -P 0.00119 0.00119 14.63242 0.000996 0.000996 -0.000405 -P 0.00119 14.63242 0.00119 0.000996 -0.000405 0.000996 -P 14.63242 0.00119 0.00119 -0.000405 0.000996 0.000996 -P 17.55997 17.55997 2.92726 -3.2e-5 -3.2e-5 0.000943 -P 17.55997 2.92726 17.55997 -3.2e-5 0.000943 -3.2e-5 -P 2.92726 17.55997 17.55997 0.000943 -3.2e-5 -3.2e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75282468 stress="-9.01769 0.08891 0.08891 0.08891 -9.01769 0.08891 0.08891 0.08891 -9.01769" pbc="T T T" -In 8.86714 8.86714 8.86714 -0.003378 -0.003378 -0.003378 -In 10.33359 7.29517 7.29517 -0.003735 -0.001921 -0.001921 -In 7.29517 10.33359 7.29517 -0.001921 -0.003735 -0.001921 -In 7.29517 7.29517 10.33359 -0.001921 -0.001921 -0.003735 -In 13.11321 10.18288 7.34856 -0.003494 -7.3e-5 0.000283 -In 13.11321 7.34856 10.18288 -0.003494 0.000283 -7.3e-5 -In 10.18288 13.11321 7.34856 -7.3e-5 -0.003494 0.000283 -In 10.18288 7.34856 13.11321 -7.3e-5 0.000283 -0.003494 -In 7.34856 13.11321 10.18288 0.000283 -0.003494 -7.3e-5 -In 7.34856 10.18288 13.11321 0.000283 -7.3e-5 -0.003494 -In 10.24325 10.24325 4.38838 0.000336 0.000336 0.002673 -In 10.24325 4.38838 10.24325 0.000336 0.002673 0.000336 -In 4.38838 10.24325 10.24325 0.002673 0.000336 0.000336 -In 7.32227 7.32227 4.41576 -0.001518 -0.001518 0.00039 -In 7.32227 4.41576 7.32227 -0.001518 0.00039 -0.001518 -In 4.41576 7.32227 7.32227 0.00039 -0.001518 -0.001518 -In 13.17139 13.17139 10.29236 0.008103 0.008103 0.008513 -In 13.17139 10.29236 13.17139 0.008103 0.008513 0.008103 -In 10.29236 13.17139 13.17139 0.008513 0.008103 0.008103 -In 13.21396 7.31276 4.34557 -0.00078 0.003902 0.001497 -In 13.21396 4.34557 7.31276 -0.00078 0.001497 0.003902 -In 7.31276 13.21396 4.34557 0.003902 -0.00078 0.001497 -In 4.34557 13.21396 7.31276 0.001497 -0.00078 0.003902 -In 7.31276 4.34557 13.21396 0.003902 0.001497 -0.00078 -In 4.34557 7.31276 13.21396 0.001497 0.003902 -0.00078 -In 10.23748 4.38389 4.38389 -0.000728 -0.001249 -0.001249 -In 4.38389 10.23748 4.38389 -0.001249 -0.000728 -0.001249 -In 4.38389 4.38389 10.23748 -0.001249 -0.001249 -0.000728 -In 16.11291 10.24506 10.24506 0.000517 0.001634 0.001634 -In 10.24506 16.11291 10.24506 0.001634 0.000517 0.001634 -In 10.24506 10.24506 16.11291 0.001634 0.001634 0.000517 -In 16.10209 7.30637 7.30637 -0.00145 0.001991 0.001991 -In 13.16204 13.16204 4.39819 -0.001106 -0.001106 0.002392 -In 13.16204 4.39819 13.16204 -0.001106 0.002392 -0.001106 -In 7.30637 16.10209 7.30637 0.001991 -0.00145 0.001991 -In 7.30637 7.30637 16.10209 0.001991 0.001991 -0.00145 -In 4.39819 13.16204 13.16204 0.002392 -0.001106 -0.001106 -In 10.24271 7.31612 1.47157 0.001208 -0.000598 -0.003034 -In 7.31612 10.24271 1.47157 -0.000598 0.001208 -0.003034 -In 10.24271 1.47157 7.31612 0.001208 -0.003034 -0.000598 -In 7.31612 1.47157 10.24271 -0.000598 -0.003034 0.001208 -In 1.47157 10.24271 7.31612 -0.003034 0.001208 -0.000598 -In 1.47157 7.31612 10.24271 -0.003034 -0.000598 0.001208 -In 4.39429 4.39429 4.39429 -0.000284 -0.000284 -0.000284 -In 16.09215 13.16398 7.31953 6.1e-5 -0.000878 0.001977 -In 13.16398 16.09215 7.31953 -0.000878 6.1e-5 0.001977 -In 16.09215 7.31953 13.16398 6.1e-5 0.001977 -0.000878 -In 13.16398 7.31953 16.09215 -0.000878 0.001977 6.1e-5 -In 7.31953 16.09215 13.16398 0.001977 6.1e-5 -0.000878 -In 7.31953 13.16398 16.09215 0.001977 -0.000878 6.1e-5 -In 16.07355 10.24601 4.41533 -0.000188 0.001188 0.001835 -In 16.07355 4.41533 10.24601 -0.000188 0.001835 0.001188 -In 10.24601 16.07355 4.41533 0.001188 -0.000188 0.001835 -In 10.24601 4.41533 16.07355 0.001188 0.001835 -0.000188 -In 4.41533 16.07355 10.24601 0.001835 -0.000188 0.001188 -In 4.41533 10.24601 16.07355 0.001835 0.001188 -0.000188 -In 13.17248 10.24672 1.46279 0.001118 -0.001095 -0.002888 -In 10.24672 13.17248 1.46279 -0.001095 0.001118 -0.002888 -In 13.17248 1.46279 10.24672 0.001118 -0.002888 -0.001095 -In 10.24672 1.46279 13.17248 -0.001095 -0.002888 0.001118 -In 1.46279 13.17248 10.24672 -0.002888 0.001118 -0.001095 -In 1.46279 10.24672 13.17248 -0.002888 -0.001095 0.001118 -In 7.3165 4.38975 1.46628 0.001105 -0.002073 -0.003643 -In 7.3165 1.46628 4.38975 0.001105 -0.003643 -0.002073 -In 4.38975 7.3165 1.46628 -0.002073 0.001105 -0.003643 -In 4.38975 1.46628 7.3165 -0.002073 -0.003643 0.001105 -In 1.46628 7.3165 4.38975 -0.003643 0.001105 -0.002073 -In 1.46628 4.38975 7.3165 -0.003643 -0.002073 0.001105 -In 16.11394 13.1844 13.1844 0.001737 0.000899 0.000899 -In 13.1844 16.11394 13.1844 0.000899 0.001737 0.000899 -In 13.1844 13.1844 16.11394 0.000899 0.000899 0.001737 -In 16.10349 4.38562 4.38562 0.001903 -0.001525 -0.001525 -In 4.38562 16.10349 4.38562 -0.001525 0.001903 -0.001525 -In 4.38562 4.38562 16.10349 -0.001525 -0.001525 0.001903 -In 13.16921 4.38869 1.45864 0.000796 -0.000212 -0.00202 -In 13.16921 1.45864 4.38869 0.000796 -0.00202 -0.000212 -In 4.38869 13.16921 1.45864 -0.000212 0.000796 -0.00202 -In 1.45864 13.16921 4.38869 -0.00202 0.000796 -0.000212 -In 4.38869 1.45864 13.16921 -0.000212 -0.00202 0.000796 -In 1.45864 4.38869 13.16921 -0.00202 -0.000212 0.000796 -In 16.08167 16.08167 10.24683 0.001632 0.001632 0.00086 -In 16.08167 10.24683 16.08167 0.001632 0.00086 0.001632 -In 10.24683 16.08167 16.08167 0.00086 0.001632 0.001632 -In 16.10942 7.31578 1.44963 0.001757 -0.001417 -0.003606 -In 16.10942 1.44963 7.31578 0.001757 -0.003606 -0.001417 -In 7.31578 16.10942 1.44963 -0.001417 0.001757 -0.003606 -In 1.44963 16.10942 7.31578 -0.003606 0.001757 -0.001417 -In 7.31578 1.44963 16.10942 -0.001417 -0.003606 0.001757 -In 1.44963 7.31578 16.10942 -0.003606 -0.001417 0.001757 -In 10.24627 1.45336 1.45336 0.001667 -0.002814 -0.002814 -In 1.45336 10.24627 1.45336 -0.002814 0.001667 -0.002814 -In 1.45336 1.45336 10.24627 -0.002814 -0.002814 0.001667 -In 16.09516 16.09516 4.3897 -0.000849 -0.000849 0.001193 -In 16.09516 4.3897 16.09516 -0.000849 0.001193 -0.000849 -In 16.09797 13.16988 1.4682 0.000174 -6.0e-5 0.001579 -In 4.3897 16.09516 16.09516 0.001193 -0.000849 -0.000849 -In 13.16988 16.09797 1.4682 -6.0e-5 0.000174 0.001579 -In 16.09797 1.4682 13.16988 0.000174 0.001579 -6.0e-5 -In 13.16988 1.4682 16.09797 -6.0e-5 0.001579 0.000174 -In 1.4682 16.09797 13.16988 0.001579 0.000174 -6.0e-5 -In 1.4682 13.16988 16.09797 0.001579 -6.0e-5 0.000174 -In 4.38822 1.46475 1.46475 0.000291 -9.7e-5 -9.7e-5 -In 1.46475 4.38822 1.46475 -9.7e-5 0.000291 -9.7e-5 -In 1.46475 1.46475 4.38822 -9.7e-5 -9.7e-5 0.000291 -In 16.10207 16.10207 16.10207 0.00207 0.00207 0.00207 -In 16.09799 1.46382 1.46382 -0.00031 -0.000101 -0.000101 -In 1.46382 16.09799 1.46382 -0.000101 -0.00031 -0.000101 -In 1.46382 1.46382 16.09799 -0.000101 -0.000101 -0.00031 -P 10.31485 10.31485 10.31485 0.004796 0.004796 0.004796 -P 11.6078 11.6078 8.97681 -0.001936 -0.001936 0.004353 -P 11.6078 8.97681 11.6078 -0.001936 0.004353 -0.001936 -P 8.97681 11.6078 11.6078 0.004353 -0.001936 -0.001936 -P 11.74789 8.75831 5.78528 -0.000887 -0.007031 -0.000837 -P 11.74789 5.78528 8.75831 -0.000887 -0.000837 -0.007031 -P 8.75831 11.74789 5.78528 -0.007031 -0.000887 -0.000837 -P 8.75831 5.78528 11.74789 -0.007031 -0.000837 -0.000887 -P 5.78528 11.74789 8.75831 -0.000837 -0.000887 -0.007031 -P 5.78528 8.75831 11.74789 -0.000837 -0.007031 -0.000887 -P 8.80521 5.85051 5.85051 0.006265 0.001411 0.001411 -P 5.85051 8.80521 5.85051 0.001411 0.006265 0.001411 -P 5.85051 5.85051 8.80521 0.001411 0.001411 0.006265 -P 14.64524 8.7827 8.7827 0.002409 0.000814 0.000814 -P 8.7827 14.64524 8.7827 0.000814 0.002409 0.000814 -P 8.7827 8.7827 14.64524 0.000814 0.000814 0.002409 -P 8.77803 8.77803 2.93051 0.000538 0.000538 -0.003102 -P 8.77803 2.93051 8.77803 0.000538 -0.003102 0.000538 -P 2.93051 8.77803 8.77803 -0.003102 0.000538 0.000538 -P 14.66151 11.71578 11.71578 0.007458 0.0037 0.0037 -P 11.71578 14.66151 11.71578 0.0037 0.007458 0.0037 -P 11.71578 11.71578 14.66151 0.0037 0.0037 0.007458 -P 14.58323 11.69677 5.90514 4.1e-5 -0.000694 -0.001534 -P 11.69677 14.58323 5.90514 -0.000694 4.1e-5 -0.001534 -P 14.58323 5.90514 11.69677 4.1e-5 -0.001534 -0.000694 -P 11.69677 5.90514 14.58323 -0.000694 -0.001534 4.1e-5 -P 5.90514 14.58323 11.69677 -0.001534 4.1e-5 -0.000694 -P 5.90514 11.69677 14.58323 -0.001534 -0.000694 4.1e-5 -P 14.63933 5.84537 5.84537 0.004072 -0.00106 -0.00106 -P 11.70709 11.70709 2.92222 0.001717 0.001717 -0.00087 -P 11.70709 2.92222 11.70709 0.001717 -0.00087 0.001717 -P 5.84537 14.63933 5.84537 -0.00106 0.004072 -0.00106 -P 5.84537 5.84537 14.63933 -0.00106 -0.00106 0.004072 -P 2.92222 11.70709 11.70709 -0.00087 0.001717 0.001717 -P 11.71059 5.84812 2.92387 0.002172 -0.000341 -0.003173 -P 11.71059 2.92387 5.84812 0.002172 -0.003173 -0.000341 -P 5.84812 11.71059 2.92387 -0.000341 0.002172 -0.003173 -P 2.92387 11.71059 5.84812 -0.003173 0.002172 -0.000341 -P 5.84812 2.92387 11.71059 -0.000341 -0.003173 0.002172 -P 2.92387 5.84812 11.71059 -0.003173 -0.000341 0.002172 -P 5.86099 5.86099 2.93272 -0.003805 -0.003805 -0.00344 -P 5.86099 2.93272 5.86099 -0.003805 -0.00344 -0.003805 -P 2.93272 5.86099 5.86099 -0.00344 -0.003805 -0.003805 -P 14.61032 14.61032 8.78393 0.0049 0.0049 -0.001987 -P 14.61032 8.78393 14.61032 0.0049 -0.001987 0.0049 -P 8.78393 14.61032 14.61032 -0.001987 0.0049 0.0049 -P 14.66137 8.78854 2.90053 0.001895 0.002032 -0.002505 -P 14.66137 2.90053 8.78854 0.001895 -0.002505 0.002032 -P 8.78854 14.66137 2.90053 0.002032 0.001895 -0.002505 -P 8.78854 2.90053 14.66137 0.002032 -0.002505 0.001895 -P 2.90053 14.66137 8.78854 -0.002505 0.001895 0.002032 -P 2.90053 8.78854 14.66137 -0.002505 0.002032 0.001895 -P 8.78382 2.91427 2.91427 -0.003037 -0.003001 -0.003001 -P 2.91427 8.78382 2.91427 -0.003001 -0.003037 -0.003001 -P 2.91427 2.91427 8.78382 -0.003001 -0.003001 -0.003037 -P 0.0044 11.70816 8.77808 -0.001308 0.001112 0.001351 -P 0.0044 8.77808 11.70816 -0.001308 0.001351 0.001112 -P 11.70816 0.0044 8.77808 0.001112 -0.001308 0.001351 -P 8.77808 0.0044 11.70816 0.001351 -0.001308 0.001112 -P 11.70816 8.77808 0.0044 0.001112 0.001351 -0.001308 -P 8.77808 11.70816 0.0044 0.001351 0.001112 -0.001308 -P 17.56052 8.78338 5.85518 -0.000953 -0.000923 -0.000299 -P 17.56052 5.85518 8.78338 -0.000953 -0.000299 -0.000923 -P 8.78338 17.56052 5.85518 -0.000923 -0.000953 -0.000299 -P 5.85518 17.56052 8.78338 -0.000299 -0.000953 -0.000923 -P 8.78338 5.85518 17.56052 -0.000923 -0.000299 -0.000953 -P 5.85518 8.78338 17.56052 -0.000299 -0.000923 -0.000953 -P 14.63877 14.63877 14.63877 0.001239 0.001239 0.001239 -P 14.62763 14.62763 2.93397 -0.001514 -0.001514 0.0027 -P 14.62763 2.93397 14.62763 -0.001514 0.0027 -0.001514 -P 2.93397 14.62763 14.62763 0.0027 -0.001514 -0.001514 -P 14.63235 2.92487 2.92487 0.00017 9.0e-5 9.0e-5 -P 2.92487 14.63235 2.92487 9.0e-5 0.00017 9.0e-5 -P 2.92487 2.92487 14.63235 9.0e-5 9.0e-5 0.00017 -P 2.92895 2.92895 2.92895 0.000542 0.000542 0.000542 -P 0.00062 14.63735 11.70814 0.000662 0.000238 0.000913 -P 0.00062 11.70814 14.63735 0.000662 0.000913 0.000238 -P 14.63735 0.00062 11.70814 0.000238 0.000662 0.000913 -P 14.63735 11.70814 0.00062 0.000238 0.000913 0.000662 -P 11.70814 0.00062 14.63735 0.000913 0.000662 0.000238 -P 11.70814 14.63735 0.00062 0.000913 0.000238 0.000662 -P 17.55391 14.63055 5.85591 -0.002539 -0.000871 0.000537 -P 14.63055 17.55391 5.85591 -0.000871 -0.002539 0.000537 -P 17.55391 5.85591 14.63055 -0.002539 0.000537 -0.000871 -P 14.63055 5.85591 17.55391 -0.000871 0.000537 -0.002539 -P 17.54777 11.70317 2.93806 -0.000696 -5.8e-5 0.000925 -P 5.85591 17.55391 14.63055 0.000537 -0.002539 -0.000871 -P 5.85591 14.63055 17.55391 0.000537 -0.000871 -0.002539 -P 11.70317 17.54777 2.93806 -5.8e-5 -0.000696 0.000925 -P 17.54777 2.93806 11.70317 -0.000696 0.000925 -5.8e-5 -P 11.70317 2.93806 17.54777 -5.8e-5 0.000925 -0.000696 -P 0.00149 5.85322 2.92352 -0.000607 -0.000729 -0.001018 -P 2.93806 17.54777 11.70317 0.000925 -0.000696 -5.8e-5 -P 0.00149 2.92352 5.85322 -0.000607 -0.001018 -0.000729 -P 2.93806 11.70317 17.54777 0.000925 -5.8e-5 -0.000696 -P 5.85322 0.00149 2.92352 -0.000729 -0.000607 -0.001018 -P 2.92352 0.00149 5.85322 -0.001018 -0.000607 -0.000729 -P 5.85322 2.92352 0.00149 -0.000729 -0.001018 -0.000607 -P 2.92352 5.85322 0.00149 -0.001018 -0.000729 -0.000607 -P 17.54714 17.54714 8.78884 -0.000878 -0.000878 0.000187 -P 17.54714 8.78884 17.54714 -0.000878 0.000187 -0.000878 -P 8.78884 17.54714 17.54714 0.000187 -0.000878 -0.000878 -P 0.00127 0.00127 14.63228 0.000509 0.000509 -0.000383 -P 0.00127 14.63228 0.00127 0.000509 -0.000383 0.000509 -P 14.63228 0.00127 0.00127 -0.000383 0.000509 0.000509 -P 17.55989 17.55989 2.92734 -0.000435 -0.000435 0.000789 -P 17.55989 2.92734 17.55989 -0.000435 0.000789 -0.000435 -P 2.92734 17.55989 17.55989 0.000789 -0.000435 -0.000435 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75291859 stress="-9.01868 0.08347 0.08347 0.08347 -9.01868 0.08347 0.08347 0.08347 -9.01868" pbc="T T T" -In 8.86733 8.86733 8.86733 -0.002305 -0.002305 -0.002305 -In 10.33354 7.29484 7.29484 -0.004208 -0.002226 -0.002226 -In 7.29484 10.33354 7.29484 -0.002226 -0.004208 -0.002226 -In 7.29484 7.29484 10.33354 -0.002226 -0.002226 -0.004208 -In 13.11312 10.18338 7.34911 -0.006144 -0.006193 -0.003677 -In 13.11312 7.34911 10.18338 -0.006144 -0.003677 -0.006193 -In 10.18338 13.11312 7.34911 -0.006193 -0.006144 -0.003677 -In 10.18338 7.34911 13.11312 -0.006193 -0.003677 -0.006144 -In 7.34911 13.11312 10.18338 -0.003677 -0.006144 -0.006193 -In 7.34911 10.18338 13.11312 -0.003677 -0.006193 -0.006144 -In 10.24339 10.24339 4.38766 -0.001092 -0.001092 0.007385 -In 10.24339 4.38766 10.24339 -0.001092 0.007385 -0.001092 -In 4.38766 10.24339 10.24339 0.007385 -0.001092 -0.001092 -In 7.32204 7.32204 4.41464 -0.001065 -0.001065 0.00668 -In 7.32204 4.41464 7.32204 -0.001065 0.00668 -0.001065 -In 4.41464 7.32204 7.32204 0.00668 -0.001065 -0.001065 -In 13.1729 13.1729 10.29349 0.001952 0.001952 0.002469 -In 13.1729 10.29349 13.1729 0.001952 0.002469 0.001952 -In 10.29349 13.1729 13.1729 0.002469 0.001952 0.001952 -In 13.21464 7.31258 4.34499 -0.000738 0.004376 0.001575 -In 13.21464 4.34499 7.31258 -0.000738 0.001575 0.004376 -In 7.31258 13.21464 4.34499 0.004376 -0.000738 0.001575 -In 4.34499 13.21464 7.31258 0.001575 -0.000738 0.004376 -In 7.31258 4.34499 13.21464 0.004376 0.001575 -0.000738 -In 4.34499 7.31258 13.21464 0.001575 0.004376 -0.000738 -In 10.23814 4.38289 4.38289 -0.005069 0.002355 0.002355 -In 4.38289 10.23814 4.38289 0.002355 -0.005069 0.002355 -In 4.38289 4.38289 10.23814 0.002355 0.002355 -0.005069 -In 16.11266 10.24536 10.24536 0.004093 0.000339 0.000339 -In 10.24536 16.11266 10.24536 0.000339 0.004093 0.000339 -In 10.24536 10.24536 16.11266 0.000339 0.000339 0.004093 -In 16.10171 7.30665 7.30665 0.002008 -0.000599 -0.000599 -In 13.16167 13.16167 4.39864 0.000769 0.000769 0.000381 -In 13.16167 4.39864 13.16167 0.000769 0.000381 0.000769 -In 7.30665 16.10171 7.30665 -0.000599 0.002008 -0.000599 -In 7.30665 7.30665 16.10171 -0.000599 -0.000599 0.002008 -In 4.39864 13.16167 13.16167 0.000381 0.000769 0.000769 -In 10.24293 7.31602 1.47132 -3.7e-5 -0.00133 -0.00296 -In 7.31602 10.24293 1.47132 -0.00133 -3.7e-5 -0.00296 -In 10.24293 1.47132 7.31602 -3.7e-5 -0.00296 -0.00133 -In 7.31602 1.47132 10.24293 -0.00133 -0.00296 -3.7e-5 -In 1.47132 10.24293 7.31602 -0.00296 -3.7e-5 -0.00133 -In 1.47132 7.31602 10.24293 -0.00296 -0.00133 -3.7e-5 -In 4.39457 4.39457 4.39457 -0.002873 -0.002873 -0.002873 -In 16.09184 13.16372 7.31971 0.001961 -0.000473 0.001025 -In 13.16372 16.09184 7.31971 -0.000473 0.001961 0.001025 -In 16.09184 7.31971 13.16372 0.001961 0.001025 -0.000473 -In 13.16372 7.31971 16.09184 -0.000473 0.001025 0.001961 -In 7.31971 16.09184 13.16372 0.001025 0.001961 -0.000473 -In 7.31971 13.16372 16.09184 0.001025 -0.000473 0.001961 -In 16.07339 10.24617 4.41562 0.002 -0.001234 -0.000706 -In 16.07339 4.41562 10.24617 0.002 -0.000706 -0.001234 -In 10.24617 16.07339 4.41562 -0.001234 0.002 -0.000706 -In 10.24617 4.41562 16.07339 -0.001234 -0.000706 0.002 -In 4.41562 16.07339 10.24617 -0.000706 0.002 -0.001234 -In 4.41562 10.24617 16.07339 -0.000706 -0.001234 0.002 -In 13.17244 10.24672 1.46271 0.002761 -0.001391 -0.002808 -In 10.24672 13.17244 1.46271 -0.001391 0.002761 -0.002808 -In 13.17244 1.46271 10.24672 0.002761 -0.002808 -0.001391 -In 10.24672 1.46271 13.17244 -0.001391 -0.002808 0.002761 -In 1.46271 13.17244 10.24672 -0.002808 0.002761 -0.001391 -In 1.46271 10.24672 13.17244 -0.002808 -0.001391 0.002761 -In 7.31658 4.38972 1.46604 0.000614 -0.003998 -0.00419 -In 7.31658 1.46604 4.38972 0.000614 -0.00419 -0.003998 -In 4.38972 7.31658 1.46604 -0.003998 0.000614 -0.00419 -In 4.38972 1.46604 7.31658 -0.003998 -0.00419 0.000614 -In 1.46604 7.31658 4.38972 -0.00419 0.000614 -0.003998 -In 1.46604 4.38972 7.31658 -0.00419 -0.003998 0.000614 -In 16.11412 13.18447 13.18447 0.005157 0.004277 0.004277 -In 13.18447 16.11412 13.18447 0.004277 0.005157 0.004277 -In 13.18447 13.18447 16.11412 0.004277 0.004277 0.005157 -In 16.10349 4.38556 4.38556 0.003793 -0.00307 -0.00307 -In 4.38556 16.10349 4.38556 -0.00307 0.003793 -0.00307 -In 4.38556 4.38556 16.10349 -0.00307 -0.00307 0.003793 -In 13.16925 4.38884 1.45841 0.001956 -0.00199 -0.001917 -In 13.16925 1.45841 4.38884 0.001956 -0.001917 -0.00199 -In 4.38884 13.16925 1.45841 -0.00199 0.001956 -0.001917 -In 1.45841 13.16925 4.38884 -0.001917 0.001956 -0.00199 -In 4.38884 1.45841 13.16925 -0.00199 -0.001917 0.001956 -In 1.45841 4.38884 13.16925 -0.001917 -0.00199 0.001956 -In 16.08188 16.08188 10.24693 0.002801 0.002801 0.002088 -In 16.08188 10.24693 16.08188 0.002801 0.002088 0.002801 -In 10.24693 16.08188 16.08188 0.002088 0.002801 0.002801 -In 16.10946 7.31565 1.44907 0.001891 -0.001369 -0.001243 -In 16.10946 1.44907 7.31565 0.001891 -0.001243 -0.001369 -In 7.31565 16.10946 1.44907 -0.001369 0.001891 -0.001243 -In 1.44907 16.10946 7.31565 -0.001243 0.001891 -0.001369 -In 7.31565 1.44907 16.10946 -0.001369 -0.001243 0.001891 -In 1.44907 7.31565 16.10946 -0.001243 -0.001369 0.001891 -In 10.24646 1.45303 1.45303 0.000663 -0.001787 -0.001787 -In 1.45303 10.24646 1.45303 -0.001787 0.000663 -0.001787 -In 1.45303 1.45303 10.24646 -0.001787 -0.001787 0.000663 -In 16.09498 16.09498 4.38992 -0.000413 -0.000413 -1.0e-5 -In 16.09498 4.38992 16.09498 -0.000413 -1.0e-5 -0.000413 -In 16.09794 13.16988 1.46846 0.000899 0.000538 0.002067 -In 4.38992 16.09498 16.09498 -1.0e-5 -0.000413 -0.000413 -In 13.16988 16.09794 1.46846 0.000538 0.000899 0.002067 -In 16.09794 1.46846 13.16988 0.000899 0.002067 0.000538 -In 13.16988 1.46846 16.09794 0.000538 0.002067 0.000899 -In 1.46846 16.09794 13.16988 0.002067 0.000899 0.000538 -In 1.46846 13.16988 16.09794 0.002067 0.000538 0.000899 -In 4.38835 1.46465 1.46465 -0.000654 0.001128 0.001128 -In 1.46465 4.38835 1.46465 0.001128 -0.000654 0.001128 -In 1.46465 1.46465 4.38835 0.001128 0.001128 -0.000654 -In 16.10236 16.10236 16.10236 0.002497 0.002497 0.002497 -In 16.09793 1.46375 1.46375 0.000196 0.00081 0.00081 -In 1.46375 16.09793 1.46375 0.00081 0.000196 0.00081 -In 1.46375 1.46375 16.09793 0.00081 0.00081 0.000196 -P 10.31559 10.31559 10.31559 0.000743 0.000743 0.000743 -P 11.60861 11.60861 8.97733 -0.000289 -0.000289 0.00911 -P 11.60861 8.97733 11.60861 -0.000289 0.00911 -0.000289 -P 8.97733 11.60861 11.60861 0.00911 -0.000289 -0.000289 -P 11.74835 8.75777 5.78477 -0.002258 -0.00054 0.002445 -P 11.74835 5.78477 8.75777 -0.002258 0.002445 -0.00054 -P 8.75777 11.74835 5.78477 -0.00054 -0.002258 0.002445 -P 8.75777 5.78477 11.74835 -0.00054 0.002445 -0.002258 -P 5.78477 11.74835 8.75777 0.002445 -0.002258 -0.00054 -P 5.78477 8.75777 11.74835 0.002445 -0.00054 -0.002258 -P 8.80531 5.84978 5.84978 0.004104 0.001247 0.001247 -P 5.84978 8.80531 5.84978 0.001247 0.004104 0.001247 -P 5.84978 5.84978 8.80531 0.001247 0.001247 0.004104 -P 14.64549 8.78279 8.78279 -0.001317 0.003078 0.003078 -P 8.78279 14.64549 8.78279 0.003078 -0.001317 0.003078 -P 8.78279 8.78279 14.64549 0.003078 0.003078 -0.001317 -P 8.778 8.778 2.9297 0.001371 0.001371 -0.000367 -P 8.778 2.9297 8.778 0.001371 -0.000367 0.001371 -P 2.9297 8.778 8.778 -0.000367 0.001371 0.001371 -P 14.66179 11.71623 11.71623 0.009226 0.002548 0.002548 -P 11.71623 14.66179 11.71623 0.002548 0.009226 0.002548 -P 11.71623 11.71623 14.66179 0.002548 0.002548 0.009226 -P 14.58315 11.69648 5.90519 -0.000769 0.001629 -3.0e-5 -P 11.69648 14.58315 5.90519 0.001629 -0.000769 -3.0e-5 -P 14.58315 5.90519 11.69648 -0.000769 -3.0e-5 0.001629 -P 11.69648 5.90519 14.58315 0.001629 -3.0e-5 -0.000769 -P 5.90519 14.58315 11.69648 -3.0e-5 -0.000769 0.001629 -P 5.90519 11.69648 14.58315 -3.0e-5 0.001629 -0.000769 -P 14.63978 5.84514 5.84514 0.00166 0.00089 0.00089 -P 11.70731 11.70731 2.92179 0.000525 0.000525 0.00089 -P 11.70731 2.92179 11.70731 0.000525 0.00089 0.000525 -P 5.84514 14.63978 5.84514 0.00089 0.00166 0.00089 -P 5.84514 5.84514 14.63978 0.00089 0.00089 0.00166 -P 2.92179 11.70731 11.70731 0.00089 0.000525 0.000525 -P 11.71078 5.84799 2.9235 0.002539 0.001161 -0.002174 -P 11.71078 2.9235 5.84799 0.002539 -0.002174 0.001161 -P 5.84799 11.71078 2.9235 0.001161 0.002539 -0.002174 -P 2.9235 11.71078 5.84799 -0.002174 0.002539 0.001161 -P 5.84799 2.9235 11.71078 0.001161 -0.002174 0.002539 -P 2.9235 5.84799 11.71078 -0.002174 0.001161 0.002539 -P 5.86066 5.86066 2.93199 -0.002868 -0.002868 -0.001389 -P 5.86066 2.93199 5.86066 -0.002868 -0.001389 -0.002868 -P 2.93199 5.86066 5.86066 -0.001389 -0.002868 -0.002868 -P 14.61079 14.61079 8.78395 0.004305 0.004305 -0.002199 -P 14.61079 8.78395 14.61079 0.004305 -0.002199 0.004305 -P 8.78395 14.61079 14.61079 -0.002199 0.004305 0.004305 -P 14.66192 8.78881 2.89992 -0.000201 0.000708 0.000491 -P 14.66192 2.89992 8.78881 -0.000201 0.000491 0.000708 -P 8.78881 14.66192 2.89992 0.000708 -0.000201 0.000491 -P 8.78881 2.89992 14.66192 0.000708 0.000491 -0.000201 -P 2.89992 14.66192 8.78881 0.000491 -0.000201 0.000708 -P 2.89992 8.78881 14.66192 0.000491 0.000708 -0.000201 -P 8.78362 2.91372 2.91372 -0.00188 -0.001934 -0.001934 -P 2.91372 8.78362 2.91372 -0.001934 -0.00188 -0.001934 -P 2.91372 2.91372 8.78362 -0.001934 -0.001934 -0.00188 -P 0.0045 11.70828 8.77812 -0.004218 0.000234 0.0025 -P 0.0045 8.77812 11.70828 -0.004218 0.0025 0.000234 -P 11.70828 0.0045 8.77812 0.000234 -0.004218 0.0025 -P 8.77812 0.0045 11.70828 0.0025 -0.004218 0.000234 -P 11.70828 8.77812 0.0045 0.000234 0.0025 -0.004218 -P 8.77812 11.70828 0.0045 0.0025 0.000234 -0.004218 -P 17.56052 8.78329 5.85515 -0.003078 0.0003 0.000963 -P 17.56052 5.85515 8.78329 -0.003078 0.000963 0.0003 -P 8.78329 17.56052 5.85515 0.0003 -0.003078 0.000963 -P 5.85515 17.56052 8.78329 0.000963 -0.003078 0.0003 -P 8.78329 5.85515 17.56052 0.0003 0.000963 -0.003078 -P 5.85515 8.78329 17.56052 0.000963 0.0003 -0.003078 -P 14.63917 14.63917 14.63917 -0.001192 -0.001192 -0.001192 -P 14.6274 14.6274 2.93427 -0.001646 -0.001646 0.003097 -P 14.6274 2.93427 14.6274 -0.001646 0.003097 -0.001646 -P 2.93427 14.6274 14.6274 0.003097 -0.001646 -0.001646 -P 14.63224 2.92484 2.92484 0.000174 4.8e-5 4.8e-5 -P 2.92484 14.63224 2.92484 4.8e-5 0.000174 4.8e-5 -P 2.92484 2.92484 14.63224 4.8e-5 4.8e-5 0.000174 -P 2.92904 2.92904 2.92904 0.000192 0.000192 0.000192 -P 0.00099 14.63753 11.70812 -0.002418 -0.00089 0.001638 -P 0.00099 11.70812 14.63753 -0.002418 0.001638 -0.00089 -P 14.63753 0.00099 11.70812 -0.00089 -0.002418 0.001638 -P 14.63753 11.70812 0.00099 -0.00089 0.001638 -0.002418 -P 11.70812 0.00099 14.63753 0.001638 -0.002418 -0.00089 -P 11.70812 14.63753 0.00099 0.001638 -0.00089 -0.002418 -P 17.55366 14.63039 5.85613 -0.003629 -0.001423 -0.000272 -P 14.63039 17.55366 5.85613 -0.001423 -0.003629 -0.000272 -P 17.55366 5.85613 14.63039 -0.003629 -0.000272 -0.001423 -P 14.63039 5.85613 17.55366 -0.001423 -0.000272 -0.003629 -P 17.54781 11.70306 2.93815 -0.001933 0.000905 0.001366 -P 5.85613 17.55366 14.63039 -0.000272 -0.003629 -0.001423 -P 5.85613 14.63039 17.55366 -0.000272 -0.001423 -0.003629 -P 11.70306 17.54781 2.93815 0.000905 -0.001933 0.001366 -P 17.54781 2.93815 11.70306 -0.001933 0.001366 0.000905 -P 11.70306 2.93815 17.54781 0.000905 0.001366 -0.001933 -P 0.00132 5.85335 2.92338 -0.000728 -0.001578 -0.001225 -P 2.93815 17.54781 11.70306 0.001366 -0.001933 0.000905 -P 0.00132 2.92338 5.85335 -0.000728 -0.001225 -0.001578 -P 2.93815 11.70306 17.54781 0.001366 0.000905 -0.001933 -P 5.85335 0.00132 2.92338 -0.001578 -0.000728 -0.001225 -P 2.92338 0.00132 5.85335 -0.001225 -0.000728 -0.001578 -P 5.85335 2.92338 0.00132 -0.001578 -0.001225 -0.000728 -P 2.92338 5.85335 0.00132 -0.001225 -0.001578 -0.000728 -P 17.54714 17.54714 8.78876 -0.001674 -0.001674 0.00146 -P 17.54714 8.78876 17.54714 -0.001674 0.00146 -0.001674 -P 8.78876 17.54714 17.54714 0.00146 -0.001674 -0.001674 -P 0.00136 0.00136 14.63213 -8.9e-5 -8.9e-5 -0.000347 -P 0.00136 14.63213 0.00136 -8.9e-5 -0.000347 -8.9e-5 -P 14.63213 0.00136 0.00136 -0.000347 -8.9e-5 -8.9e-5 -P 17.55979 17.55979 2.92744 -0.000902 -0.000902 0.000598 -P 17.55979 2.92744 17.55979 -0.000902 0.000598 -0.000902 -P 2.92744 17.55979 17.55979 0.000598 -0.000902 -0.000902 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.70785622 stress="-9.00411 -0.05772 -0.05772 -0.05772 -9.00411 -0.05772 -0.05772 -0.05772 -9.00411" pbc="T T T" -In 8.84114 8.84114 8.84114 0.337392 0.337392 0.337392 -In 10.31178 7.32211 7.32211 0.29298 -0.324516 -0.324516 -In 7.32211 10.31178 7.32211 -0.324516 0.29298 -0.324516 -In 7.32211 7.32211 10.31178 -0.324516 -0.324516 0.29298 -In 13.11495 10.17928 7.34499 -0.009026 0.025546 0.003185 -In 13.11495 7.34499 10.17928 -0.009026 0.003185 0.025546 -In 10.17928 13.11495 7.34499 0.025546 -0.009026 0.003185 -In 10.17928 7.34499 13.11495 0.025546 0.003185 -0.009026 -In 7.34499 13.11495 10.17928 0.003185 -0.009026 0.025546 -In 7.34499 10.17928 13.11495 0.003185 0.025546 -0.009026 -In 10.24382 10.24382 4.39164 0.000235 0.000235 -0.002275 -In 10.24382 4.39164 10.24382 0.000235 -0.002275 0.000235 -In 4.39164 10.24382 10.24382 -0.002275 0.000235 0.000235 -In 7.32203 7.32203 4.41989 -0.002665 -0.002665 -0.005731 -In 7.32203 4.41989 7.32203 -0.002665 -0.005731 -0.002665 -In 4.41989 7.32203 7.32203 -0.005731 -0.002665 -0.002665 -In 13.17039 13.17039 10.29351 -0.00103 -0.00103 -0.009085 -In 13.17039 10.29351 13.17039 -0.00103 -0.009085 -0.00103 -In 10.29351 13.17039 13.17039 -0.009085 -0.00103 -0.00103 -In 13.21075 7.31525 4.34891 0.004191 -0.018223 -0.00562 -In 13.21075 4.34891 7.31525 0.004191 -0.00562 -0.018223 -In 7.31525 13.21075 4.34891 -0.018223 0.004191 -0.00562 -In 4.34891 13.21075 7.31525 -0.00562 0.004191 -0.018223 -In 7.31525 4.34891 13.21075 -0.018223 -0.00562 0.004191 -In 4.34891 7.31525 13.21075 -0.00562 -0.018223 0.004191 -In 10.2349 4.38711 4.38711 0.010843 -0.002832 -0.002832 -In 4.38711 10.2349 4.38711 -0.002832 0.010843 -0.002832 -In 4.38711 4.38711 10.2349 -0.002832 -0.002832 0.010843 -In 16.11326 10.24442 10.24442 0.000243 0.002095 0.002095 -In 10.24442 16.11326 10.24442 0.002095 0.000243 0.002095 -In 10.24442 10.24442 16.11326 0.002095 0.002095 0.000243 -In 16.10257 7.30604 7.30604 -0.002049 0.002256 0.002256 -In 13.16275 13.16275 4.39696 0.001098 0.001098 0.003276 -In 13.16275 4.39696 13.16275 0.001098 0.003276 0.001098 -In 7.30604 16.10257 7.30604 0.002256 -0.002049 0.002256 -In 7.30604 7.30604 16.10257 0.002256 0.002256 -0.002049 -In 4.39696 13.16275 13.16275 0.003276 0.001098 0.001098 -In 10.24226 7.31667 1.47192 0.001894 -0.002465 -0.001253 -In 7.31667 10.24226 1.47192 -0.002465 0.001894 -0.001253 -In 10.24226 1.47192 7.31667 0.001894 -0.001253 -0.002465 -In 7.31667 1.47192 10.24226 -0.002465 -0.001253 0.001894 -In 1.47192 10.24226 7.31667 -0.001253 0.001894 -0.002465 -In 1.47192 7.31667 10.24226 -0.001253 -0.002465 0.001894 -In 4.39328 4.39328 4.39328 0.004013 0.004013 0.004013 -In 16.09335 13.16487 7.3193 -0.000627 0.000171 -0.002973 -In 13.16487 16.09335 7.3193 0.000171 -0.000627 -0.002973 -In 16.09335 7.3193 13.16487 -0.000627 -0.002973 0.000171 -In 13.16487 7.3193 16.09335 0.000171 -0.002973 -0.000627 -In 7.3193 16.09335 13.16487 -0.002973 -0.000627 0.000171 -In 7.3193 13.16487 16.09335 -0.002973 0.000171 -0.000627 -In 16.07367 10.24558 4.41526 -0.001794 0.011263 0.002974 -In 16.07367 4.41526 10.24558 -0.001794 0.002974 0.011263 -In 10.24558 16.07367 4.41526 0.011263 -0.001794 0.002974 -In 10.24558 4.41526 16.07367 0.011263 0.002974 -0.001794 -In 4.41526 16.07367 10.24558 0.002974 -0.001794 0.011263 -In 4.41526 10.24558 16.07367 0.002974 0.011263 -0.001794 -In 13.17234 10.24707 1.46228 -0.000573 -0.003119 0.000223 -In 10.24707 13.17234 1.46228 -0.003119 -0.000573 0.000223 -In 13.17234 1.46228 10.24707 -0.000573 0.000223 -0.003119 -In 10.24707 1.46228 13.17234 -0.003119 0.000223 -0.000573 -In 1.46228 13.17234 10.24707 0.000223 -0.000573 -0.003119 -In 1.46228 10.24707 13.17234 0.000223 -0.003119 -0.000573 -In 7.31579 4.38984 1.46656 0.001961 0.001714 -0.001381 -In 7.31579 1.46656 4.38984 0.001961 -0.001381 0.001714 -In 4.38984 7.31579 1.46656 0.001714 0.001961 -0.001381 -In 4.38984 1.46656 7.31579 0.001714 -0.001381 0.001961 -In 1.46656 7.31579 4.38984 -0.001381 0.001961 0.001714 -In 1.46656 4.38984 7.31579 -0.001381 0.001714 0.001961 -In 16.1125 13.18324 13.18324 0.002116 0.002789 0.002789 -In 13.18324 16.1125 13.18324 0.002789 0.002116 0.002789 -In 13.18324 13.18324 16.1125 0.002789 0.002789 0.002116 -In 16.10406 4.38615 4.38615 -0.004789 -0.002893 -0.002893 -In 4.38615 16.10406 4.38615 -0.002893 -0.004789 -0.002893 -In 4.38615 4.38615 16.10406 -0.002893 -0.002893 -0.004789 -In 13.16878 4.3885 1.45929 0.00442 0.000328 -0.000632 -In 13.16878 1.45929 4.3885 0.00442 -0.000632 0.000328 -In 4.3885 13.16878 1.45929 0.000328 0.00442 -0.000632 -In 1.45929 13.16878 4.3885 -0.000632 0.00442 0.000328 -In 4.3885 1.45929 13.16878 0.000328 -0.000632 0.00442 -In 1.45929 4.3885 13.16878 -0.000632 0.000328 0.00442 -In 16.08098 16.08098 10.2467 -0.000961 -0.000961 -0.002984 -In 16.08098 10.2467 16.08098 -0.000961 -0.002984 -0.000961 -In 10.2467 16.08098 16.08098 -0.002984 -0.000961 -0.000961 -In 16.1105 7.31601 1.45063 -0.005808 -0.009154 -0.002702 -In 16.1105 1.45063 7.31601 -0.005808 -0.002702 -0.009154 -In 7.31601 16.1105 1.45063 -0.009154 -0.005808 -0.002702 -In 1.45063 16.1105 7.31601 -0.002702 -0.005808 -0.009154 -In 7.31601 1.45063 16.1105 -0.009154 -0.002702 -0.005808 -In 1.45063 7.31601 16.1105 -0.002702 -0.009154 -0.005808 -In 10.24549 1.45371 1.45371 0.009721 -0.000922 -0.000922 -In 1.45371 10.24549 1.45371 -0.000922 0.009721 -0.000922 -In 1.45371 1.45371 10.24549 -0.000922 -0.000922 0.009721 -In 16.09598 16.09598 4.38917 -0.001729 -0.001729 0.000581 -In 16.09598 4.38917 16.09598 -0.001729 0.000581 -0.001729 -In 16.09785 13.16949 1.46695 0.001007 0.004742 0.002798 -In 4.38917 16.09598 16.09598 0.000581 -0.001729 -0.001729 -In 13.16949 16.09785 1.46695 0.004742 0.001007 0.002798 -In 16.09785 1.46695 13.16949 0.001007 0.002798 0.004742 -In 13.16949 1.46695 16.09785 0.004742 0.002798 0.001007 -In 1.46695 16.09785 13.16949 0.002798 0.001007 0.004742 -In 1.46695 13.16949 16.09785 0.002798 0.004742 0.001007 -In 4.38783 1.46521 1.46521 -0.000381 -0.003367 -0.003367 -In 1.46521 4.38783 1.46521 -0.003367 -0.000381 -0.003367 -In 1.46521 1.46521 4.38783 -0.003367 -0.003367 -0.000381 -In 16.10087 16.10087 16.10087 0.004024 0.004024 0.004024 -In 16.09854 1.46407 1.46407 -0.001716 -0.001171 -0.001171 -In 1.46407 16.09854 1.46407 -0.001171 -0.001716 -0.001171 -In 1.46407 1.46407 16.09854 -0.001171 -0.001171 -0.001716 -P 10.30211 10.30211 10.30211 0.036048 0.036048 0.036048 -P 11.60621 11.60621 8.9722 -0.041317 -0.041317 0.024709 -P 11.60621 8.9722 11.60621 -0.041317 0.024709 -0.041317 -P 8.9722 11.60621 11.60621 0.024709 -0.041317 -0.041317 -P 11.74232 8.7541 5.79074 -0.012968 0.004424 0.010889 -P 11.74232 5.79074 8.7541 -0.012968 0.010889 0.004424 -P 8.7541 11.74232 5.79074 0.004424 -0.012968 0.010889 -P 8.7541 5.79074 11.74232 0.004424 0.010889 -0.012968 -P 5.79074 11.74232 8.7541 0.010889 -0.012968 0.004424 -P 5.79074 8.7541 11.74232 0.010889 0.004424 -0.012968 -P 8.80947 5.85693 5.85693 0.003368 0.009155 0.009155 -P 5.85693 8.80947 5.85693 0.009155 0.003368 0.009155 -P 5.85693 5.85693 8.80947 0.009155 0.009155 0.003368 -P 14.64601 8.78261 8.78261 0.006137 -0.004617 -0.004617 -P 8.78261 14.64601 8.78261 -0.004617 0.006137 -0.004617 -P 8.78261 8.78261 14.64601 -0.004617 -0.004617 0.006137 -P 8.77819 8.77819 2.93196 -0.000282 -0.000282 0.000321 -P 8.77819 2.93196 8.77819 -0.000282 0.000321 -0.000282 -P 2.93196 8.77819 8.77819 0.000321 -0.000282 -0.000282 -P 14.6608 11.71455 11.71455 0.010123 0.003895 0.003895 -P 11.71455 14.6608 11.71455 0.003895 0.010123 0.003895 -P 11.71455 11.71455 14.6608 0.003895 0.003895 0.010123 -P 14.58396 11.6988 5.9049 0.001127 -0.017104 -0.005157 -P 11.6988 14.58396 5.9049 -0.017104 0.001127 -0.005157 -P 14.58396 5.9049 11.6988 0.001127 -0.005157 -0.017104 -P 11.6988 5.9049 14.58396 -0.017104 -0.005157 0.001127 -P 5.9049 14.58396 11.6988 -0.005157 0.001127 -0.017104 -P 5.9049 11.6988 14.58396 -0.005157 -0.017104 0.001127 -P 14.63936 5.84544 5.84544 -0.003371 0.000547 0.000547 -P 11.70709 11.70709 2.92285 -0.000921 -0.000921 -0.002128 -P 11.70709 2.92285 11.70709 -0.000921 -0.002128 -0.000921 -P 5.84544 14.63936 5.84544 0.000547 -0.003371 0.000547 -P 5.84544 5.84544 14.63936 0.000547 0.000547 -0.003371 -P 2.92285 11.70709 11.70709 -0.002128 -0.000921 -0.000921 -P 11.71043 5.84818 2.92413 9.1e-5 0.002471 0.001404 -P 11.71043 2.92413 5.84818 9.1e-5 0.001404 0.002471 -P 5.84818 11.71043 2.92413 0.002471 9.1e-5 0.001404 -P 2.92413 11.71043 5.84818 0.001404 9.1e-5 0.002471 -P 5.84818 2.92413 11.71043 0.002471 0.001404 9.1e-5 -P 2.92413 5.84818 11.71043 0.001404 0.002471 9.1e-5 -P 5.86089 5.86089 2.93389 0.001528 0.001528 -0.002143 -P 5.86089 2.93389 5.86089 0.001528 -0.002143 0.001528 -P 2.93389 5.86089 5.86089 -0.002143 0.001528 0.001528 -P 14.60952 14.60952 8.78263 0.0023 0.0023 0.010615 -P 14.60952 8.78263 14.60952 0.0023 0.010615 0.0023 -P 8.78263 14.60952 14.60952 0.010615 0.0023 0.0023 -P 14.66056 8.78831 2.90108 -0.00659 0.002331 0.004103 -P 14.66056 2.90108 8.78831 -0.00659 0.004103 0.002331 -P 8.78831 14.66056 2.90108 0.002331 -0.00659 0.004103 -P 8.78831 2.90108 14.66056 0.002331 0.004103 -0.00659 -P 2.90108 14.66056 8.78831 0.004103 -0.00659 0.002331 -P 2.90108 8.78831 14.66056 0.004103 0.002331 -0.00659 -P 8.78304 2.915 2.915 0.003083 0.00428 0.00428 -P 2.915 8.78304 2.915 0.00428 0.003083 0.00428 -P 2.915 2.915 8.78304 0.00428 0.00428 0.003083 -P 0.00361 11.70841 8.77803 0.006543 -0.001476 0.001642 -P 0.00361 8.77803 11.70841 0.006543 0.001642 -0.001476 -P 11.70841 0.00361 8.77803 -0.001476 0.006543 0.001642 -P 8.77803 0.00361 11.70841 0.001642 0.006543 -0.001476 -P 11.70841 8.77803 0.00361 -0.001476 0.001642 0.006543 -P 8.77803 11.70841 0.00361 0.001642 -0.001476 0.006543 -P 17.56053 8.78312 5.85483 0.003317 -0.000339 0.001665 -P 17.56053 5.85483 8.78312 0.003317 0.001665 -0.000339 -P 8.78312 17.56053 5.85483 -0.000339 0.003317 0.001665 -P 5.85483 17.56053 8.78312 0.001665 0.003317 -0.000339 -P 8.78312 5.85483 17.56053 -0.000339 0.001665 0.003317 -P 5.85483 8.78312 17.56053 0.001665 -0.000339 0.003317 -P 14.63746 14.63746 14.63746 0.00339 0.00339 0.00339 -P 14.62868 14.62868 2.9329 -0.005599 -0.005599 0.002461 -P 14.62868 2.9329 14.62868 -0.005599 0.002461 -0.005599 -P 2.9329 14.62868 14.62868 0.002461 -0.005599 -0.005599 -P 14.63349 2.92498 2.92498 -0.006163 0.00115 0.00115 -P 2.92498 14.63349 2.92498 0.00115 -0.006163 0.00115 -P 2.92498 2.92498 14.63349 0.00115 0.00115 -0.006163 -P 2.92835 2.92835 2.92835 0.003589 0.003589 0.003589 -P 17.56052 14.63661 11.70818 0.005338 0.002388 0.000172 -P 17.56052 11.70818 14.63661 0.005338 0.000172 0.002388 -P 14.63661 17.56052 11.70818 0.002388 0.005338 0.000172 -P 14.63661 11.70818 17.56052 0.002388 0.000172 0.005338 -P 11.70818 17.56052 14.63661 0.000172 0.005338 0.002388 -P 11.70818 14.63661 17.56052 0.000172 0.002388 0.005338 -P 17.55481 14.63166 5.8552 -0.001166 -0.003867 0.005094 -P 14.63166 17.55481 5.8552 -0.003867 -0.001166 0.005094 -P 17.55481 5.8552 14.63166 -0.001166 0.005094 -0.003867 -P 14.63166 5.8552 17.55481 -0.003867 0.005094 -0.001166 -P 17.5476 11.70378 2.93761 0.000417 -0.008218 0.000412 -P 5.8552 17.55481 14.63166 0.005094 -0.001166 -0.003867 -P 5.8552 14.63166 17.55481 0.005094 -0.003867 -0.001166 -P 11.70378 17.5476 2.93761 -0.008218 0.000417 0.000412 -P 17.5476 2.93761 11.70378 0.000417 0.000412 -0.008218 -P 11.70378 2.93761 17.5476 -0.008218 0.000412 0.000417 -P 0.00233 5.85227 2.92362 -0.002652 0.006107 -4.0e-6 -P 2.93761 17.5476 11.70378 0.000412 0.000417 -0.008218 -P 0.00233 2.92362 5.85227 -0.002652 -4.0e-6 0.006107 -P 2.93761 11.70378 17.5476 0.000412 -0.008218 0.000417 -P 5.85227 0.00233 2.92362 0.006107 -0.002652 -4.0e-6 -P 2.92362 0.00233 5.85227 -4.0e-6 -0.002652 0.006107 -P 5.85227 2.92362 0.00233 0.006107 -4.0e-6 -0.002652 -P 2.92362 5.85227 0.00233 -4.0e-6 0.006107 -0.002652 -P 17.54682 17.54682 8.78865 0.001291 0.001291 0.005822 -P 17.54682 8.78865 17.54682 0.001291 0.005822 0.001291 -P 8.78865 17.54682 17.54682 0.005822 0.001291 0.001291 -P 0.00114 0.00114 14.63333 -0.000648 -0.000648 -0.006313 -P 0.00114 14.63333 0.00114 -0.000648 -0.006313 -0.000648 -P 14.63333 0.00114 0.00114 -0.006313 -0.000648 -0.000648 -P 17.56063 17.56063 2.92715 -0.002225 -0.002225 0.001497 -P 17.56063 2.92715 17.56063 -0.002225 0.001497 -0.002225 -P 2.92715 17.56063 17.56063 0.001497 -0.002225 -0.002225 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75318385 stress="-9.01823 0.08426 0.08426 0.08426 -9.01823 0.08426 0.08426 0.08426 -9.01823" pbc="T T T" -In 8.8672 8.8672 8.8672 -0.000193 -0.000193 -0.000193 -In 10.33312 7.29449 7.29449 -0.001976 0.000466 0.000466 -In 7.29449 10.33312 7.29449 0.000466 -0.001976 0.000466 -In 7.29449 7.29449 10.33312 0.000466 0.000466 -0.001976 -In 13.11251 10.18305 7.34903 -0.002496 -0.00266 -0.000436 -In 13.11251 7.34903 10.18305 -0.002496 -0.000436 -0.00266 -In 10.18305 13.11251 7.34903 -0.00266 -0.002496 -0.000436 -In 10.18305 7.34903 13.11251 -0.00266 -0.000436 -0.002496 -In 7.34903 13.11251 10.18305 -0.000436 -0.002496 -0.00266 -In 7.34903 10.18305 13.11251 -0.000436 -0.00266 -0.002496 -In 10.24335 10.24335 4.38801 -0.000394 -0.000394 0.003565 -In 10.24335 4.38801 10.24335 -0.000394 0.003565 -0.000394 -In 4.38801 10.24335 10.24335 0.003565 -0.000394 -0.000394 -In 7.32184 7.32184 4.41474 -0.000281 -0.000281 0.00262 -In 7.32184 4.41474 7.32184 -0.000281 0.00262 -0.000281 -In 4.41474 7.32184 7.32184 0.00262 -0.000281 -0.000281 -In 13.17377 13.17377 10.29424 0.000712 0.000712 0.001017 -In 13.17377 10.29424 13.17377 0.000712 0.001017 0.000712 -In 10.29424 13.17377 13.17377 0.001017 0.000712 0.000712 -In 13.21489 7.31289 4.34487 -0.000127 0.001339 0.001286 -In 13.21489 4.34487 7.31289 -0.000127 0.001286 0.001339 -In 7.31289 13.21489 4.34487 0.001339 -0.000127 0.001286 -In 4.34487 13.21489 7.31289 0.001286 -0.000127 0.001339 -In 7.31289 4.34487 13.21489 0.001339 0.001286 -0.000127 -In 4.34487 7.31289 13.21489 0.001286 0.001339 -0.000127 -In 10.23798 4.38264 4.38264 -0.000792 0.000213 0.000213 -In 4.38264 10.23798 4.38264 0.000213 -0.000792 0.000213 -In 4.38264 4.38264 10.23798 0.000213 0.000213 -0.000792 -In 16.11292 10.24553 10.24553 0.000572 0.000192 0.000192 -In 10.24553 16.11292 10.24553 0.000192 0.000572 0.000192 -In 10.24553 10.24553 16.11292 0.000192 0.000192 0.000572 -In 16.10172 7.30672 7.30672 -0.000737 0.00052 0.00052 -In 13.16158 13.16158 4.39888 0.00021 0.00021 -7.3e-5 -In 13.16158 4.39888 13.16158 0.00021 -7.3e-5 0.00021 -In 7.30672 16.10172 7.30672 0.00052 -0.000737 0.00052 -In 7.30672 7.30672 16.10172 0.00052 0.00052 -0.000737 -In 4.39888 13.16158 13.16158 -7.3e-5 0.00021 0.00021 -In 10.24303 7.31586 1.47093 0.000554 0.000464 -0.00147 -In 7.31586 10.24303 1.47093 0.000464 0.000554 -0.00147 -In 10.24303 1.47093 7.31586 0.000554 -0.00147 0.000464 -In 7.31586 1.47093 10.24303 0.000464 -0.00147 0.000554 -In 1.47093 10.24303 7.31586 -0.00147 0.000554 0.000464 -In 1.47093 7.31586 10.24303 -0.00147 0.000464 0.000554 -In 4.39443 4.39443 4.39443 -0.002102 -0.002102 -0.002102 -In 16.09188 13.16356 7.31989 -0.000429 -0.00064 0.000242 -In 13.16356 16.09188 7.31989 -0.00064 -0.000429 0.000242 -In 16.09188 7.31989 13.16356 -0.000429 0.000242 -0.00064 -In 13.16356 7.31989 16.09188 -0.00064 0.000242 -0.000429 -In 7.31989 16.09188 13.16356 0.000242 -0.000429 -0.00064 -In 7.31989 13.16356 16.09188 0.000242 -0.00064 -0.000429 -In 16.0735 10.24613 4.41569 -0.000482 -0.000178 -0.000467 -In 16.0735 4.41569 10.24613 -0.000482 -0.000467 -0.000178 -In 10.24613 16.0735 4.41569 -0.000178 -0.000482 -0.000467 -In 10.24613 4.41569 16.0735 -0.000178 -0.000467 -0.000482 -In 4.41569 16.0735 10.24613 -0.000467 -0.000482 -0.000178 -In 4.41569 10.24613 16.0735 -0.000467 -0.000178 -0.000482 -In 13.17267 10.2466 1.46242 0.000678 0.000706 -0.000687 -In 10.2466 13.17267 1.46242 0.000706 0.000678 -0.000687 -In 13.17267 1.46242 10.2466 0.000678 -0.000687 0.000706 -In 10.2466 1.46242 13.17267 0.000706 -0.000687 0.000678 -In 1.46242 13.17267 10.2466 -0.000687 0.000678 0.000706 -In 1.46242 10.2466 13.17267 -0.000687 0.000706 0.000678 -In 7.31667 4.38934 1.46555 -0.000183 -0.001137 -0.002541 -In 7.31667 1.46555 4.38934 -0.000183 -0.002541 -0.001137 -In 4.38934 7.31667 1.46555 -0.001137 -0.000183 -0.002541 -In 4.38934 1.46555 7.31667 -0.001137 -0.002541 -0.000183 -In 1.46555 7.31667 4.38934 -0.002541 -0.000183 -0.001137 -In 1.46555 4.38934 7.31667 -0.002541 -0.001137 -0.000183 -In 16.11468 13.18489 13.18489 0.002625 0.004142 0.004142 -In 13.18489 16.11468 13.18489 0.004142 0.002625 0.004142 -In 13.18489 13.18489 16.11468 0.004142 0.004142 0.002625 -In 16.10384 4.38526 4.38526 0.000455 -0.001091 -0.001091 -In 4.38526 16.10384 4.38526 -0.001091 0.000455 -0.001091 -In 4.38526 4.38526 16.10384 -0.001091 -0.001091 0.000455 -In 13.16945 4.38873 1.45813 0.002013 -0.001144 -0.000989 -In 13.16945 1.45813 4.38873 0.002013 -0.000989 -0.001144 -In 4.38873 13.16945 1.45813 -0.001144 0.002013 -0.000989 -In 1.45813 13.16945 4.38873 -0.000989 0.002013 -0.001144 -In 4.38873 1.45813 13.16945 -0.001144 -0.000989 0.002013 -In 1.45813 4.38873 13.16945 -0.000989 -0.001144 0.002013 -In 16.08224 16.08224 10.24717 0.000497 0.000497 0.0031 -In 16.08224 10.24717 16.08224 0.000497 0.0031 0.000497 -In 10.24717 16.08224 16.08224 0.0031 0.000497 0.000497 -In 16.10965 7.31546 1.44869 -0.001546 -0.000908 -1.8e-5 -In 16.10965 1.44869 7.31546 -0.001546 -1.8e-5 -0.000908 -In 7.31546 16.10965 1.44869 -0.000908 -0.001546 -1.8e-5 -In 1.44869 16.10965 7.31546 -1.8e-5 -0.001546 -0.000908 -In 7.31546 1.44869 16.10965 -0.000908 -1.8e-5 -0.001546 -In 1.44869 7.31546 16.10965 -1.8e-5 -0.000908 -0.001546 -In 10.24661 1.45271 1.45271 0.001465 -0.000228 -0.000228 -In 1.45271 10.24661 1.45271 -0.000228 0.001465 -0.000228 -In 1.45271 1.45271 10.24661 -0.000228 -0.000228 0.001465 -In 16.09486 16.09486 4.39003 -0.000679 -0.000679 -0.001071 -In 16.09486 4.39003 16.09486 -0.000679 -0.001071 -0.000679 -In 16.09801 13.16993 1.46877 -0.001084 0.000839 0.000766 -In 4.39003 16.09486 16.09486 -0.001071 -0.000679 -0.000679 -In 13.16993 16.09801 1.46877 0.000839 -0.001084 0.000766 -In 16.09801 1.46877 13.16993 -0.001084 0.000766 0.000839 -In 13.16993 1.46877 16.09801 0.000839 0.000766 -0.001084 -In 1.46877 16.09801 13.16993 0.000766 -0.001084 0.000839 -In 1.46877 13.16993 16.09801 0.000766 0.000839 -0.001084 -In 4.38835 1.4647 1.4647 -0.001803 0.000494 0.000494 -In 1.4647 4.38835 1.4647 0.000494 -0.001803 0.000494 -In 1.4647 1.4647 4.38835 0.000494 0.000494 -0.001803 -In 16.10272 16.10272 16.10272 -0.000158 -0.000158 -0.000158 -In 16.09792 1.4638 1.4638 0.000541 0.000784 0.000784 -In 1.4638 16.09792 1.4638 0.000784 0.000541 0.000784 -In 1.4638 1.4638 16.09792 0.000784 0.000784 0.000541 -P 10.31601 10.31601 10.31601 -0.001826 -0.001826 -0.001826 -P 11.60895 11.60895 8.97842 0.000976 0.000976 0.003348 -P 11.60895 8.97842 11.60895 0.000976 0.003348 0.000976 -P 8.97842 11.60895 11.60895 0.003348 0.000976 0.000976 -P 11.74835 8.75748 5.78476 -0.004564 -0.000697 0.001938 -P 11.74835 5.78476 8.75748 -0.004564 0.001938 -0.000697 -P 8.75748 11.74835 5.78476 -0.000697 -0.004564 0.001938 -P 8.75748 5.78476 11.74835 -0.000697 0.001938 -0.004564 -P 5.78476 11.74835 8.75748 0.001938 -0.004564 -0.000697 -P 5.78476 8.75748 11.74835 0.001938 -0.000697 -0.004564 -P 8.80574 5.84956 5.84956 -0.002005 0.000733 0.000733 -P 5.84956 8.80574 5.84956 0.000733 -0.002005 0.000733 -P 5.84956 5.84956 8.80574 0.000733 0.000733 -0.002005 -P 14.64548 8.78311 8.78311 -0.002157 0.00101 0.00101 -P 8.78311 14.64548 8.78311 0.00101 -0.002157 0.00101 -P 8.78311 8.78311 14.64548 0.00101 0.00101 -0.002157 -P 8.77811 8.77811 2.9293 -0.000345 -0.000345 0.002345 -P 8.77811 2.9293 8.77811 -0.000345 0.002345 -0.000345 -P 2.9293 8.77811 8.77811 0.002345 -0.000345 -0.000345 -P 14.66278 11.71668 11.71668 0.005359 0.001984 0.001984 -P 11.71668 14.66278 11.71668 0.001984 0.005359 0.001984 -P 11.71668 11.71668 14.66278 0.001984 0.001984 0.005359 -P 14.58305 11.6965 5.90522 -0.000992 -0.000749 0.001671 -P 11.6965 14.58305 5.90522 -0.000749 -0.000992 0.001671 -P 14.58305 5.90522 11.6965 -0.000992 0.001671 -0.000749 -P 11.6965 5.90522 14.58305 -0.000749 0.001671 -0.000992 -P 5.90522 14.58305 11.6965 0.001671 -0.000992 -0.000749 -P 5.90522 11.6965 14.58305 0.001671 -0.000749 -0.000992 -P 14.64015 5.84512 5.84512 -0.000233 -0.000314 -0.000314 -P 11.70746 11.70746 2.92167 -0.00171 -0.00171 0.000652 -P 11.70746 2.92167 11.70746 -0.00171 0.000652 -0.00171 -P 5.84512 14.64015 5.84512 -0.000314 -0.000233 -0.000314 -P 5.84512 5.84512 14.64015 -0.000314 -0.000314 -0.000233 -P 2.92167 11.70746 11.70746 0.000652 -0.00171 -0.00171 -P 11.71111 5.84803 2.92313 0.000751 0.000234 0.000619 -P 11.71111 2.92313 5.84803 0.000751 0.000619 0.000234 -P 5.84803 11.71111 2.92313 0.000234 0.000751 0.000619 -P 2.92313 11.71111 5.84803 0.000619 0.000751 0.000234 -P 5.84803 2.92313 11.71111 0.000234 0.000619 0.000751 -P 2.92313 5.84803 11.71111 0.000619 0.000234 0.000751 -P 5.86024 5.86024 2.93153 0.000189 0.000189 -0.000791 -P 5.86024 2.93153 5.86024 0.000189 -0.000791 0.000189 -P 2.93153 5.86024 5.86024 -0.000791 0.000189 0.000189 -P 14.61141 14.61141 8.78375 0.001823 0.001823 0.000242 -P 14.61141 8.78375 14.61141 0.001823 0.000242 0.001823 -P 8.78375 14.61141 14.61141 0.000242 0.001823 0.001823 -P 14.66215 8.789 2.89968 0.000804 -0.001189 0.000165 -P 14.66215 2.89968 8.789 0.000804 0.000165 -0.001189 -P 8.789 14.66215 2.89968 -0.001189 0.000804 0.000165 -P 8.789 2.89968 14.66215 -0.001189 0.000165 0.000804 -P 2.89968 14.66215 8.789 0.000165 0.000804 -0.001189 -P 2.89968 8.789 14.66215 0.000165 -0.001189 0.000804 -P 8.78335 2.91328 2.91328 0.001057 -0.000787 -0.000787 -P 2.91328 8.78335 2.91328 -0.000787 0.001057 -0.000787 -P 2.91328 2.91328 8.78335 -0.000787 -0.000787 0.001057 -P 0.00415 11.70835 8.77837 -0.000775 -0.000284 0.000294 -P 0.00415 8.77837 11.70835 -0.000775 0.000294 -0.000284 -P 11.70835 0.00415 8.77837 -0.000284 -0.000775 0.000294 -P 8.77837 0.00415 11.70835 0.000294 -0.000775 -0.000284 -P 11.70835 8.77837 0.00415 -0.000284 0.000294 -0.000775 -P 8.77837 11.70835 0.00415 0.000294 -0.000284 -0.000775 -P 17.56023 8.78328 5.85522 -0.001128 -0.000238 -0.000173 -P 17.56023 5.85522 8.78328 -0.001128 -0.000173 -0.000238 -P 8.78328 17.56023 5.85522 -0.000238 -0.001128 -0.000173 -P 5.85522 17.56023 8.78328 -0.000173 -0.001128 -0.000238 -P 8.78328 5.85522 17.56023 -0.000238 -0.000173 -0.001128 -P 5.85522 8.78328 17.56023 -0.000173 -0.000238 -0.001128 -P 14.63925 14.63925 14.63925 0.001401 0.001401 0.001401 -P 14.62715 14.62715 2.9347 0.000223 0.000223 0.000253 -P 14.62715 2.9347 14.62715 0.000223 0.000253 0.000223 -P 2.9347 14.62715 14.62715 0.000253 0.000223 0.000223 -P 14.63221 2.92483 2.92483 0.000435 -0.000498 -0.000498 -P 2.92483 14.63221 2.92483 -0.000498 0.000435 -0.000498 -P 2.92483 2.92483 14.63221 -0.000498 -0.000498 0.000435 -P 2.9291 2.9291 2.9291 -0.001532 -0.001532 -0.001532 -P 0.00093 14.63753 11.70826 0.000185 0.002057 0.001575 -P 0.00093 11.70826 14.63753 0.000185 0.001575 0.002057 -P 14.63753 0.00093 11.70826 0.002057 0.000185 0.001575 -P 14.63753 11.70826 0.00093 0.002057 0.001575 0.000185 -P 11.70826 0.00093 14.63753 0.001575 0.000185 0.002057 -P 11.70826 14.63753 0.00093 0.001575 0.002057 0.000185 -P 17.55321 14.63018 5.85621 -0.000703 -7.0e-6 -0.000512 -P 14.63018 17.55321 5.85621 -7.0e-6 -0.000703 -0.000512 -P 17.55321 5.85621 14.63018 -0.000703 -0.000512 -7.0e-6 -P 14.63018 5.85621 17.55321 -7.0e-6 -0.000512 -0.000703 -P 17.54765 11.70309 2.93832 -0.000177 5.0e-6 -1.7e-5 -P 5.85621 17.55321 14.63018 -0.000512 -0.000703 -7.0e-6 -P 5.85621 14.63018 17.55321 -0.000512 -7.0e-6 -0.000703 -P 11.70309 17.54765 2.93832 5.0e-6 -0.000177 -1.7e-5 -P 17.54765 2.93832 11.70309 -0.000177 -1.7e-5 5.0e-6 -P 11.70309 2.93832 17.54765 5.0e-6 -1.7e-5 -0.000177 -P 0.00117 5.85327 2.92321 -0.000269 -0.001774 -0.002195 -P 2.93832 17.54765 11.70309 -1.7e-5 -0.000177 5.0e-6 -P 0.00117 2.92321 5.85327 -0.000269 -0.002195 -0.001774 -P 2.93832 11.70309 17.54765 -1.7e-5 5.0e-6 -0.000177 -P 5.85327 0.00117 2.92321 -0.001774 -0.000269 -0.002195 -P 2.92321 0.00117 5.85327 -0.002195 -0.000269 -0.001774 -P 5.85327 2.92321 0.00117 -0.001774 -0.002195 -0.000269 -P 2.92321 5.85327 0.00117 -0.002195 -0.001774 -0.000269 -P 17.54699 17.54699 8.78885 4.9e-5 4.9e-5 0.000474 -P 17.54699 8.78885 17.54699 4.9e-5 0.000474 4.9e-5 -P 8.78885 17.54699 17.54699 0.000474 4.9e-5 4.9e-5 -P 0.0014 0.0014 14.63202 0.000787 0.000787 -0.000134 -P 0.0014 14.63202 0.0014 0.000787 -0.000134 0.000787 -P 14.63202 0.0014 0.0014 -0.000134 0.000787 0.000787 -P 17.55966 17.55966 2.92754 -1.4e-5 -1.4e-5 0.0005 -P 17.55966 2.92754 17.55966 -1.4e-5 0.0005 -1.4e-5 -P 2.92754 17.55966 17.55966 0.0005 -1.4e-5 -1.4e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74478215 stress="-9.00935 0.04202 0.04202 0.04202 -9.00935 0.04202 0.04202 0.04202 -9.00935" pbc="T T T" -In 8.85742 8.85742 8.85742 0.093868 0.093868 0.093868 -In 10.32592 7.30646 7.30646 0.077105 -0.104644 -0.104644 -In 7.30646 10.32592 7.30646 -0.104644 0.077105 -0.104644 -In 7.30646 7.30646 10.32592 -0.104644 -0.104644 0.077105 -In 13.11451 10.18051 7.34514 -0.009315 0.014582 0.015391 -In 13.11451 7.34514 10.18051 -0.009315 0.015391 0.014582 -In 10.18051 13.11451 7.34514 0.014582 -0.009315 0.015391 -In 10.18051 7.34514 13.11451 0.014582 0.015391 -0.009315 -In 7.34514 13.11451 10.18051 0.015391 -0.009315 0.014582 -In 7.34514 10.18051 13.11451 0.015391 0.014582 -0.009315 -In 10.24383 10.24383 4.39154 -0.004542 -0.004542 -0.006162 -In 10.24383 4.39154 10.24383 -0.004542 -0.006162 -0.004542 -In 4.39154 10.24383 10.24383 -0.006162 -0.004542 -0.004542 -In 7.3219 7.3219 4.41962 0.00419 0.00419 -0.007508 -In 7.3219 4.41962 7.3219 0.00419 -0.007508 0.00419 -In 4.41962 7.3219 7.3219 -0.007508 0.00419 0.00419 -In 13.17034 13.17034 10.29307 -0.007143 -0.007143 -0.010943 -In 13.17034 10.29307 13.17034 -0.007143 -0.010943 -0.007143 -In 10.29307 13.17034 13.17034 -0.010943 -0.007143 -0.007143 -In 13.21095 7.31437 4.34864 0.002752 -0.002782 -0.004792 -In 13.21095 4.34864 7.31437 0.002752 -0.004792 -0.002782 -In 7.31437 13.21095 4.34864 -0.002782 0.002752 -0.004792 -In 4.34864 13.21095 7.31437 -0.004792 0.002752 -0.002782 -In 7.31437 4.34864 13.21095 -0.002782 -0.004792 0.002752 -In 4.34864 7.31437 13.21095 -0.004792 -0.002782 0.002752 -In 10.23542 4.38698 4.38698 0.004412 -0.004636 -0.004636 -In 4.38698 10.23542 4.38698 -0.004636 0.004412 -0.004636 -In 4.38698 4.38698 10.23542 -0.004636 -0.004636 0.004412 -In 16.11327 10.24452 10.24452 -0.000352 0.001377 0.001377 -In 10.24452 16.11327 10.24452 0.001377 -0.000352 0.001377 -In 10.24452 10.24452 16.11327 0.001377 0.001377 -0.000352 -In 16.10247 7.30615 7.30615 -0.000396 0.001436 0.001436 -In 13.16281 13.16281 4.39711 -0.00071 -0.00071 0.003563 -In 13.16281 4.39711 13.16281 -0.00071 0.003563 -0.00071 -In 7.30615 16.10247 7.30615 0.001436 -0.000396 0.001436 -In 7.30615 7.30615 16.10247 0.001436 0.001436 -0.000396 -In 4.39711 13.16281 13.16281 0.003563 -0.00071 -0.00071 -In 10.24235 7.31655 1.47186 0.000979 -0.001087 -0.000858 -In 7.31655 10.24235 1.47186 -0.001087 0.000979 -0.000858 -In 10.24235 1.47186 7.31655 0.000979 -0.000858 -0.001087 -In 7.31655 1.47186 10.24235 -0.001087 -0.000858 0.000979 -In 1.47186 10.24235 7.31655 -0.000858 0.000979 -0.001087 -In 1.47186 7.31655 10.24235 -0.000858 -0.001087 0.000979 -In 4.39348 4.39348 4.39348 0.002609 0.002609 0.002609 -In 16.09332 13.16488 7.31916 -0.00284 -0.001625 0.001913 -In 13.16488 16.09332 7.31916 -0.001625 -0.00284 0.001913 -In 16.09332 7.31916 13.16488 -0.00284 0.001913 -0.001625 -In 13.16488 7.31916 16.09332 -0.001625 0.001913 -0.00284 -In 7.31916 16.09332 13.16488 0.001913 -0.00284 -0.001625 -In 7.31916 13.16488 16.09332 0.001913 -0.001625 -0.00284 -In 16.07358 10.24612 4.4154 0.000161 0.001881 -0.000641 -In 16.07358 4.4154 10.24612 0.000161 -0.000641 0.001881 -In 10.24612 16.07358 4.4154 0.001881 0.000161 -0.000641 -In 10.24612 4.4154 16.07358 0.001881 -0.000641 0.000161 -In 4.4154 16.07358 10.24612 -0.000641 0.000161 0.001881 -In 4.4154 10.24612 16.07358 -0.000641 0.001881 0.000161 -In 13.17231 10.24692 1.46229 0.001523 -0.003072 0.000512 -In 10.24692 13.17231 1.46229 -0.003072 0.001523 0.000512 -In 13.17231 1.46229 10.24692 0.001523 0.000512 -0.003072 -In 10.24692 1.46229 13.17231 -0.003072 0.000512 0.001523 -In 1.46229 13.17231 10.24692 0.000512 0.001523 -0.003072 -In 1.46229 10.24692 13.17231 0.000512 -0.003072 0.001523 -In 7.31589 4.38992 1.46649 0.00465 -0.000825 -0.001186 -In 7.31589 1.46649 4.38992 0.00465 -0.001186 -0.000825 -In 4.38992 7.31589 1.46649 -0.000825 0.00465 -0.001186 -In 4.38992 1.46649 7.31589 -0.000825 -0.001186 0.00465 -In 1.46649 7.31589 4.38992 -0.001186 0.00465 -0.000825 -In 1.46649 4.38992 7.31589 -0.001186 -0.000825 0.00465 -In 16.1126 13.18337 13.18337 0.0034 0.002776 0.002776 -In 13.18337 16.1126 13.18337 0.002776 0.0034 0.002776 -In 13.18337 13.18337 16.1126 0.002776 0.002776 0.0034 -In 16.10383 4.38602 4.38602 -0.002332 -0.001996 -0.001996 -In 4.38602 16.10383 4.38602 -0.001996 -0.002332 -0.001996 -In 4.38602 4.38602 16.10383 -0.001996 -0.001996 -0.002332 -In 13.16899 4.38852 1.45926 0.001036 -0.000319 -0.002036 -In 13.16899 1.45926 4.38852 0.001036 -0.002036 -0.000319 -In 4.38852 13.16899 1.45926 -0.000319 0.001036 -0.002036 -In 1.45926 13.16899 4.38852 -0.002036 0.001036 -0.000319 -In 4.38852 1.45926 13.16899 -0.000319 -0.002036 0.001036 -In 1.45926 4.38852 13.16899 -0.002036 -0.000319 0.001036 -In 16.08093 16.08093 10.24656 0.001173 0.001173 -0.001052 -In 16.08093 10.24656 16.08093 0.001173 -0.001052 0.001173 -In 10.24656 16.08093 16.08093 -0.001052 0.001173 0.001173 -In 16.11022 7.31556 1.4505 -0.004444 0.000931 -0.001642 -In 16.11022 1.4505 7.31556 -0.004444 -0.001642 0.000931 -In 7.31556 16.11022 1.4505 0.000931 -0.004444 -0.001642 -In 1.4505 16.11022 7.31556 -0.001642 -0.004444 0.000931 -In 7.31556 1.4505 16.11022 0.000931 -0.001642 -0.004444 -In 1.4505 7.31556 16.11022 -0.001642 0.000931 -0.004444 -In 10.24596 1.45367 1.45367 0.002694 -0.000149 -0.000149 -In 1.45367 10.24596 1.45367 -0.000149 0.002694 -0.000149 -In 1.45367 1.45367 10.24596 -0.000149 -0.000149 0.002694 -In 16.0959 16.0959 4.3892 -0.002592 -0.002592 0.001344 -In 16.0959 4.3892 16.0959 -0.002592 0.001344 -0.002592 -In 16.0979 13.16972 1.46708 0.000669 0.000752 0.003254 -In 4.3892 16.0959 16.0959 0.001344 -0.002592 -0.002592 -In 13.16972 16.0979 1.46708 0.000752 0.000669 0.003254 -In 16.0979 1.46708 13.16972 0.000669 0.003254 0.000752 -In 13.16972 1.46708 16.0979 0.000752 0.003254 0.000669 -In 1.46708 16.0979 13.16972 0.003254 0.000669 0.000752 -In 1.46708 13.16972 16.0979 0.003254 0.000752 0.000669 -In 4.38781 1.46505 1.46505 0.001205 -0.001671 -0.001671 -In 1.46505 4.38781 1.46505 -0.001671 0.001205 -0.001671 -In 1.46505 1.46505 4.38781 -0.001671 -0.001671 0.001205 -In 16.10107 16.10107 16.10107 0.00275 0.00275 0.00275 -In 16.09846 1.46402 1.46402 -0.002595 -0.00093 -0.00093 -In 1.46402 16.09846 1.46402 -0.00093 -0.002595 -0.00093 -In 1.46402 1.46402 16.09846 -0.00093 -0.00093 -0.002595 -P 10.30385 10.30385 10.30385 0.068724 0.068724 0.068724 -P 11.60421 11.60421 8.97339 -0.006029 -0.006029 0.014117 -P 11.60421 8.97339 11.60421 -0.006029 0.014117 -0.006029 -P 8.97339 11.60421 11.60421 0.014117 -0.006029 -0.006029 -P 11.7417 8.75431 5.79126 0.028408 0.018669 -0.031328 -P 11.7417 5.79126 8.75431 0.028408 -0.031328 0.018669 -P 8.75431 11.7417 5.79126 0.018669 0.028408 -0.031328 -P 8.75431 5.79126 11.7417 0.018669 -0.031328 0.028408 -P 5.79126 11.7417 8.75431 -0.031328 0.028408 0.018669 -P 5.79126 8.75431 11.7417 -0.031328 0.018669 0.028408 -P 8.80963 5.85737 5.85737 -0.017461 -0.024045 -0.024045 -P 5.85737 8.80963 5.85737 -0.024045 -0.017461 -0.024045 -P 5.85737 5.85737 8.80963 -0.024045 -0.024045 -0.017461 -P 14.6463 8.78239 8.78239 -0.003187 -0.002144 -0.002144 -P 8.78239 14.6463 8.78239 -0.002144 -0.003187 -0.002144 -P 8.78239 8.78239 14.6463 -0.002144 -0.002144 -0.003187 -P 8.77818 8.77818 2.93198 -0.000621 -0.000621 0.000694 -P 8.77818 2.93198 8.77818 -0.000621 0.000694 -0.000621 -P 2.93198 8.77818 8.77818 0.000694 -0.000621 -0.000621 -P 14.66129 11.71473 11.71473 0.005484 0.003972 0.003972 -P 11.71473 14.66129 11.71473 0.003972 0.005484 0.003972 -P 11.71473 11.71473 14.66129 0.003972 0.003972 0.005484 -P 14.58402 11.69798 5.90465 -0.002057 -0.007457 -0.003089 -P 11.69798 14.58402 5.90465 -0.007457 -0.002057 -0.003089 -P 14.58402 5.90465 11.69798 -0.002057 -0.003089 -0.007457 -P 11.69798 5.90465 14.58402 -0.007457 -0.003089 -0.002057 -P 5.90465 14.58402 11.69798 -0.003089 -0.002057 -0.007457 -P 5.90465 11.69798 14.58402 -0.003089 -0.007457 -0.002057 -P 14.6392 5.84547 5.84547 -0.000467 0.000388 0.000388 -P 11.70705 11.70705 2.92275 -0.000779 -0.000779 0.002521 -P 11.70705 2.92275 11.70705 -0.000779 0.002521 -0.000779 -P 5.84547 14.6392 5.84547 0.000388 -0.000467 0.000388 -P 5.84547 5.84547 14.6392 0.000388 0.000388 -0.000467 -P 2.92275 11.70705 11.70705 0.002521 -0.000779 -0.000779 -P 11.71044 5.8483 2.9242 -0.000455 -0.000263 5.9e-5 -P 11.71044 2.9242 5.8483 -0.000455 5.9e-5 -0.000263 -P 5.8483 11.71044 2.9242 -0.000263 -0.000455 5.9e-5 -P 2.9242 11.71044 5.8483 5.9e-5 -0.000455 -0.000263 -P 5.8483 2.9242 11.71044 -0.000263 5.9e-5 -0.000455 -P 2.9242 5.8483 11.71044 5.9e-5 -0.000263 -0.000455 -P 5.86097 5.86097 2.93378 0.000825 0.000825 0.001335 -P 5.86097 2.93378 5.86097 0.000825 0.001335 0.000825 -P 2.93378 5.86097 5.86097 0.001335 0.000825 0.000825 -P 14.60963 14.60963 8.78315 0.002332 0.002332 0.003239 -P 14.60963 8.78315 14.60963 0.002332 0.003239 0.002332 -P 8.78315 14.60963 14.60963 0.003239 0.002332 0.002332 -P 14.66024 8.78842 2.90127 -0.000399 -0.000211 0.001952 -P 14.66024 2.90127 8.78842 -0.000399 0.001952 -0.000211 -P 8.78842 14.66024 2.90127 -0.000211 -0.000399 0.001952 -P 8.78842 2.90127 14.66024 -0.000211 0.001952 -0.000399 -P 2.90127 14.66024 8.78842 0.001952 -0.000399 -0.000211 -P 2.90127 8.78842 14.66024 0.001952 -0.000211 -0.000399 -P 8.78318 2.9152 2.9152 0.002722 0.001096 0.001096 -P 2.9152 8.78318 2.9152 0.001096 0.002722 0.001096 -P 2.9152 2.9152 8.78318 0.001096 0.001096 0.002722 -P 0.00393 11.70834 8.77811 0.003393 -0.00113 -0.000332 -P 0.00393 8.77811 11.70834 0.003393 -0.000332 -0.00113 -P 11.70834 0.00393 8.77811 -0.00113 0.003393 -0.000332 -P 8.77811 0.00393 11.70834 -0.000332 0.003393 -0.00113 -P 11.70834 8.77811 0.00393 -0.00113 -0.000332 0.003393 -P 8.77811 11.70834 0.00393 -0.000332 -0.00113 0.003393 -P 17.56069 8.7831 5.85491 0.000571 0.000714 0.000546 -P 17.56069 5.85491 8.7831 0.000571 0.000546 0.000714 -P 8.7831 17.56069 5.85491 0.000714 0.000571 0.000546 -P 5.85491 17.56069 8.7831 0.000546 0.000571 0.000714 -P 8.7831 5.85491 17.56069 0.000714 0.000546 0.000571 -P 5.85491 8.7831 17.56069 0.000546 0.000714 0.000571 -P 14.63762 14.63762 14.63762 0.003658 0.003658 0.003658 -P 14.62841 14.62841 2.93302 -0.002857 -0.002857 0.003038 -P 14.62841 2.93302 14.62841 -0.002857 0.003038 -0.002857 -P 2.93302 14.62841 14.62841 0.003038 -0.002857 -0.002857 -P 14.63319 2.92504 2.92504 -0.003403 -0.000162 -0.000162 -P 2.92504 14.63319 2.92504 -0.000162 -0.003403 -0.000162 -P 2.92504 2.92504 14.63319 -0.000162 -0.000162 -0.003403 -P 2.92853 2.92853 2.92853 0.002395 0.002395 0.002395 -P 17.56078 14.63672 11.70819 0.004525 0.001929 0.000718 -P 17.56078 11.70819 14.63672 0.004525 0.000718 0.001929 -P 14.63672 17.56078 11.70819 0.001929 0.004525 0.000718 -P 14.63672 11.70819 17.56078 0.001929 0.000718 0.004525 -P 11.70819 17.56078 14.63672 0.000718 0.004525 0.001929 -P 11.70819 14.63672 17.56078 0.000718 0.001929 0.004525 -P 17.55475 14.63148 5.85545 -0.002491 -0.003434 0.000448 -P 14.63148 17.55475 5.85545 -0.003434 -0.002491 0.000448 -P 17.55475 5.85545 14.63148 -0.002491 0.000448 -0.003434 -P 14.63148 5.85545 17.55475 -0.003434 0.000448 -0.002491 -P 17.54762 11.70338 2.93763 0.000574 -0.001336 0.001708 -P 5.85545 17.55475 14.63148 0.000448 -0.002491 -0.003434 -P 5.85545 14.63148 17.55475 0.000448 -0.003434 -0.002491 -P 11.70338 17.54762 2.93763 -0.001336 0.000574 0.001708 -P 17.54762 2.93763 11.70338 0.000574 0.001708 -0.001336 -P 11.70338 2.93763 17.54762 -0.001336 0.001708 0.000574 -P 0.00221 5.85256 2.92362 -0.001796 0.001993 0.001001 -P 2.93763 17.54762 11.70338 0.001708 0.000574 -0.001336 -P 0.00221 2.92362 5.85256 -0.001796 0.001001 0.001993 -P 2.93763 11.70338 17.54762 0.001708 -0.001336 0.000574 -P 5.85256 0.00221 2.92362 0.001993 -0.001796 0.001001 -P 2.92362 0.00221 5.85256 0.001001 -0.001796 0.001993 -P 5.85256 2.92362 0.00221 0.001993 0.001001 -0.001796 -P 2.92362 5.85256 0.00221 0.001001 0.001993 -0.001796 -P 17.54688 17.54688 8.78893 0.00133 0.00133 0.000655 -P 17.54688 8.78893 17.54688 0.00133 0.000655 0.00133 -P 8.78893 17.54688 17.54688 0.000655 0.00133 0.00133 -P 0.00111 0.00111 14.63302 0.000321 0.000321 -0.002605 -P 0.00111 14.63302 0.00111 0.000321 -0.002605 0.000321 -P 14.63302 0.00111 0.00111 -0.002605 0.000321 0.000321 -P 17.56052 17.56052 2.92722 -0.002189 -0.002189 0.000268 -P 17.56052 2.92722 17.56052 -0.002189 0.000268 -0.002189 -P 2.92722 17.56052 17.56052 0.000268 -0.002189 -0.002189 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.74780034 stress="-9.01319 0.08586 0.08586 0.08586 -9.01319 0.08586 0.08586 0.08586 -9.01319" pbc="T T T" -In 8.86484 8.86484 8.86484 -0.015709 -0.015709 -0.015709 -In 10.33236 7.29932 7.29932 -0.012408 -0.011339 -0.011339 -In 7.29932 10.33236 7.29932 -0.011339 -0.012408 -0.011339 -In 7.29932 7.29932 10.33236 -0.011339 -0.011339 -0.012408 -In 13.11431 10.18107 7.34521 -0.009218 0.009547 0.020915 -In 13.11431 7.34521 10.18107 -0.009218 0.020915 0.009547 -In 10.18107 13.11431 7.34521 0.009547 -0.009218 0.020915 -In 10.18107 7.34521 13.11431 0.009547 0.020915 -0.009218 -In 7.34521 13.11431 10.18107 0.020915 -0.009218 0.009547 -In 7.34521 10.18107 13.11431 0.020915 0.009547 -0.009218 -In 10.24384 10.24384 4.39148 -0.00673 -0.00673 -0.008107 -In 10.24384 4.39148 10.24384 -0.00673 -0.008107 -0.00673 -In 4.39148 10.24384 10.24384 -0.008107 -0.00673 -0.00673 -In 7.32184 7.32184 4.41949 0.007312 0.007312 -0.008553 -In 7.32184 4.41949 7.32184 0.007312 -0.008553 0.007312 -In 4.41949 7.32184 7.32184 -0.008553 0.007312 0.007312 -In 13.17031 13.17031 10.29287 -0.00977 -0.00977 -0.011626 -In 13.17031 10.29287 13.17031 -0.00977 -0.011626 -0.00977 -In 10.29287 13.17031 13.17031 -0.011626 -0.00977 -0.00977 -In 13.21104 7.31397 4.34852 0.002208 0.004082 -0.004562 -In 13.21104 4.34852 7.31397 0.002208 -0.004562 0.004082 -In 7.31397 13.21104 4.34852 0.004082 0.002208 -0.004562 -In 4.34852 13.21104 7.31397 -0.004562 0.002208 0.004082 -In 7.31397 4.34852 13.21104 0.004082 -0.004562 0.002208 -In 4.34852 7.31397 13.21104 -0.004562 0.004082 0.002208 -In 10.23566 4.38691 4.38691 0.001541 -0.005556 -0.005556 -In 4.38691 10.23566 4.38691 -0.005556 0.001541 -0.005556 -In 4.38691 4.38691 10.23566 -0.005556 -0.005556 0.001541 -In 16.11327 10.24456 10.24456 -0.00064 0.001094 0.001094 -In 10.24456 16.11327 10.24456 0.001094 -0.00064 0.001094 -In 10.24456 10.24456 16.11327 0.001094 0.001094 -0.00064 -In 16.10243 7.3062 7.3062 0.000385 0.001091 0.001091 -In 13.16283 13.16283 4.39719 -0.001526 -0.001526 0.0037 -In 13.16283 4.39719 13.16283 -0.001526 0.0037 -0.001526 -In 7.3062 16.10243 7.3062 0.001091 0.000385 0.001091 -In 7.3062 7.3062 16.10243 0.001091 0.001091 0.000385 -In 4.39719 13.16283 13.16283 0.0037 -0.001526 -0.001526 -In 10.24239 7.3165 1.47183 0.00058 -0.000468 -0.000741 -In 7.3165 10.24239 1.47183 -0.000468 0.00058 -0.000741 -In 10.24239 1.47183 7.3165 0.00058 -0.000741 -0.000468 -In 7.3165 1.47183 10.24239 -0.000468 -0.000741 0.00058 -In 1.47183 10.24239 7.3165 -0.000741 0.00058 -0.000468 -In 1.47183 7.3165 10.24239 -0.000741 -0.000468 0.00058 -In 4.39356 4.39356 4.39356 0.001999 0.001999 0.001999 -In 16.09331 13.16488 7.31909 -0.00391 -0.002412 0.004187 -In 13.16488 16.09331 7.31909 -0.002412 -0.00391 0.004187 -In 16.09331 7.31909 13.16488 -0.00391 0.004187 -0.002412 -In 13.16488 7.31909 16.09331 -0.002412 0.004187 -0.00391 -In 7.31909 16.09331 13.16488 0.004187 -0.00391 -0.002412 -In 7.31909 13.16488 16.09331 0.004187 -0.002412 -0.00391 -In 16.07354 10.24637 4.41547 0.001141 -0.002442 -0.002337 -In 16.07354 4.41547 10.24637 0.001141 -0.002337 -0.002442 -In 10.24637 16.07354 4.41547 -0.002442 0.001141 -0.002337 -In 10.24637 4.41547 16.07354 -0.002442 -0.002337 0.001141 -In 4.41547 16.07354 10.24637 -0.002337 0.001141 -0.002442 -In 4.41547 10.24637 16.07354 -0.002337 -0.002442 0.001141 -In 13.1723 10.24685 1.46229 0.002475 -0.003054 0.000569 -In 10.24685 13.1723 1.46229 -0.003054 0.002475 0.000569 -In 13.1723 1.46229 10.24685 0.002475 0.000569 -0.003054 -In 10.24685 1.46229 13.1723 -0.003054 0.000569 0.002475 -In 1.46229 13.1723 10.24685 0.000569 0.002475 -0.003054 -In 1.46229 10.24685 13.1723 0.000569 -0.003054 0.002475 -In 7.31593 4.38996 1.46646 0.005903 -0.002012 -0.001081 -In 7.31593 1.46646 4.38996 0.005903 -0.001081 -0.002012 -In 4.38996 7.31593 1.46646 -0.002012 0.005903 -0.001081 -In 4.38996 1.46646 7.31593 -0.002012 -0.001081 0.005903 -In 1.46646 7.31593 4.38996 -0.001081 0.005903 -0.002012 -In 1.46646 4.38996 7.31593 -0.001081 -0.002012 0.005903 -In 16.11265 13.18344 13.18344 0.003967 0.002725 0.002725 -In 13.18344 16.11265 13.18344 0.002725 0.003967 0.002725 -In 13.18344 13.18344 16.11265 0.002725 0.002725 0.003967 -In 16.10373 4.38595 4.38595 -0.001214 -0.001624 -0.001624 -In 4.38595 16.10373 4.38595 -0.001624 -0.001214 -0.001624 -In 4.38595 4.38595 16.10373 -0.001624 -0.001624 -0.001214 -In 13.16909 4.38853 1.45925 -0.000482 -0.000646 -0.002711 -In 13.16909 1.45925 4.38853 -0.000482 -0.002711 -0.000646 -In 4.38853 13.16909 1.45925 -0.000646 -0.000482 -0.002711 -In 1.45925 13.16909 4.38853 -0.002711 -0.000482 -0.000646 -In 4.38853 1.45925 13.16909 -0.000646 -0.002711 -0.000482 -In 1.45925 4.38853 13.16909 -0.002711 -0.000646 -0.000482 -In 16.08091 16.08091 10.24649 0.002151 0.002151 -0.000246 -In 16.08091 10.24649 16.08091 0.002151 -0.000246 0.002151 -In 10.24649 16.08091 16.08091 -0.000246 0.002151 0.002151 -In 16.11009 7.31536 1.45044 -0.003824 0.005488 -0.001197 -In 16.11009 1.45044 7.31536 -0.003824 -0.001197 0.005488 -In 7.31536 16.11009 1.45044 0.005488 -0.003824 -0.001197 -In 1.45044 16.11009 7.31536 -0.001197 -0.003824 0.005488 -In 7.31536 1.45044 16.11009 0.005488 -0.001197 -0.003824 -In 1.45044 7.31536 16.11009 -0.001197 0.005488 -0.003824 -In 10.24618 1.45365 1.45365 -0.0006 0.000217 0.000217 -In 1.45365 10.24618 1.45365 0.000217 -0.0006 0.000217 -In 1.45365 1.45365 10.24618 0.000217 0.000217 -0.0006 -In 16.09586 16.09586 4.38921 -0.003002 -0.003002 0.001684 -In 16.09586 4.38921 16.09586 -0.003002 0.001684 -0.003002 -In 16.09792 13.16983 1.46714 0.00052 -0.001066 0.003482 -In 4.38921 16.09586 16.09586 0.001684 -0.003002 -0.003002 -In 13.16983 16.09792 1.46714 -0.001066 0.00052 0.003482 -In 16.09792 1.46714 13.16983 0.00052 0.003482 -0.001066 -In 13.16983 1.46714 16.09792 -0.001066 0.003482 0.00052 -In 1.46714 16.09792 13.16983 0.003482 0.00052 -0.001066 -In 1.46714 13.16983 16.09792 0.003482 -0.001066 0.00052 -In 4.38781 1.46498 1.46498 0.001907 -0.000908 -0.000908 -In 1.46498 4.38781 1.46498 -0.000908 0.001907 -0.000908 -In 1.46498 1.46498 4.38781 -0.000908 -0.000908 0.001907 -In 16.10116 16.10116 16.10116 0.002207 0.002207 0.002207 -In 16.09842 1.46399 1.46399 -0.003003 -0.000834 -0.000834 -In 1.46399 16.09842 1.46399 -0.000834 -0.003003 -0.000834 -In 1.46399 1.46399 16.09842 -0.000834 -0.000834 -0.003003 -P 10.30464 10.30464 10.30464 0.086641 0.086641 0.086641 -P 11.60331 11.60331 8.97394 0.010273 0.010273 0.008944 -P 11.60331 8.97394 11.60331 0.010273 0.008944 0.010273 -P 8.97394 11.60331 11.60331 0.008944 0.010273 0.010273 -P 11.74141 8.75441 5.7915 0.046725 0.025551 -0.050001 -P 11.74141 5.7915 8.75441 0.046725 -0.050001 0.025551 -P 8.75441 11.74141 5.7915 0.025551 0.046725 -0.050001 -P 8.75441 5.7915 11.74141 0.025551 -0.050001 0.046725 -P 5.7915 11.74141 8.75441 -0.050001 0.046725 0.025551 -P 5.7915 8.75441 11.74141 -0.050001 0.025551 0.046725 -P 8.8097 5.85757 5.85757 -0.027444 -0.038951 -0.038951 -P 5.85757 8.8097 5.85757 -0.038951 -0.027444 -0.038951 -P 5.85757 5.85757 8.8097 -0.038951 -0.038951 -0.027444 -P 14.64644 8.78229 8.78229 -0.007438 -0.001081 -0.001081 -P 8.78229 14.64644 8.78229 -0.001081 -0.007438 -0.001081 -P 8.78229 8.78229 14.64644 -0.001081 -0.001081 -0.007438 -P 8.77817 8.77817 2.93198 -0.000785 -0.000785 0.000925 -P 8.77817 2.93198 8.77817 -0.000785 0.000925 -0.000785 -P 2.93198 8.77817 8.77817 0.000925 -0.000785 -0.000785 -P 14.66151 11.71482 11.71482 0.003433 0.004031 0.004031 -P 11.71482 14.66151 11.71482 0.004031 0.003433 0.004031 -P 11.71482 11.71482 14.66151 0.004031 0.004031 0.003433 -P 14.58404 11.6976 5.90453 -0.003523 -0.003132 -0.002208 -P 11.6976 14.58404 5.90453 -0.003132 -0.003523 -0.002208 -P 14.58404 5.90453 11.6976 -0.003523 -0.002208 -0.003132 -P 11.6976 5.90453 14.58404 -0.003132 -0.002208 -0.003523 -P 5.90453 14.58404 11.6976 -0.002208 -0.003523 -0.003132 -P 5.90453 11.6976 14.58404 -0.002208 -0.003132 -0.003523 -P 14.63912 5.84548 5.84548 0.000788 0.000351 0.000351 -P 11.70703 11.70703 2.9227 -0.000743 -0.000743 0.004702 -P 11.70703 2.9227 11.70703 -0.000743 0.004702 -0.000743 -P 5.84548 14.63912 5.84548 0.000351 0.000788 0.000351 -P 5.84548 5.84548 14.63912 0.000351 0.000351 0.000788 -P 2.9227 11.70703 11.70703 0.004702 -0.000743 -0.000743 -P 11.71044 5.84836 2.92423 -0.000755 -0.001464 -0.000488 -P 11.71044 2.92423 5.84836 -0.000755 -0.000488 -0.001464 -P 5.84836 11.71044 2.92423 -0.001464 -0.000755 -0.000488 -P 2.92423 11.71044 5.84836 -0.000488 -0.000755 -0.001464 -P 5.84836 2.92423 11.71044 -0.001464 -0.000488 -0.000755 -P 2.92423 5.84836 11.71044 -0.000488 -0.001464 -0.000755 -P 5.861 5.861 2.93374 0.000522 0.000522 0.002975 -P 5.861 2.93374 5.861 0.000522 0.002975 0.000522 -P 2.93374 5.861 5.861 0.002975 0.000522 0.000522 -P 14.60968 14.60968 8.78338 0.002401 0.002401 -0.000102 -P 14.60968 8.78338 14.60968 0.002401 -0.000102 0.002401 -P 8.78338 14.60968 14.60968 -0.000102 0.002401 0.002401 -P 14.6601 8.78847 2.90136 0.002331 -0.001339 0.001054 -P 14.6601 2.90136 8.78847 0.002331 0.001054 -0.001339 -P 8.78847 14.6601 2.90136 -0.001339 0.002331 0.001054 -P 8.78847 2.90136 14.6601 -0.001339 0.001054 0.002331 -P 2.90136 14.6601 8.78847 0.001054 0.002331 -0.001339 -P 2.90136 8.78847 14.6601 0.001054 -0.001339 0.002331 -P 8.78325 2.9153 2.9153 0.002512 -0.000284 -0.000284 -P 2.9153 8.78325 2.9153 -0.000284 0.002512 -0.000284 -P 2.9153 2.9153 8.78325 -0.000284 -0.000284 0.002512 -P 0.00407 11.70831 8.77815 0.001993 -0.001004 -0.001248 -P 0.00407 8.77815 11.70831 0.001993 -0.001248 -0.001004 -P 11.70831 0.00407 8.77815 -0.001004 0.001993 -0.001248 -P 8.77815 0.00407 11.70831 -0.001248 0.001993 -0.001004 -P 11.70831 8.77815 0.00407 -0.001004 -0.001248 0.001993 -P 8.77815 11.70831 0.00407 -0.001248 -0.001004 0.001993 -P 17.56076 8.78309 5.85495 -0.000657 0.001173 3.9e-5 -P 17.56076 5.85495 8.78309 -0.000657 3.9e-5 0.001173 -P 8.78309 17.56076 5.85495 0.001173 -0.000657 3.9e-5 -P 5.85495 17.56076 8.78309 3.9e-5 -0.000657 0.001173 -P 8.78309 5.85495 17.56076 0.001173 3.9e-5 -0.000657 -P 5.85495 8.78309 17.56076 3.9e-5 0.001173 -0.000657 -P 14.63769 14.63769 14.63769 0.003791 0.003791 0.003791 -P 14.62829 14.62829 2.93308 -0.001629 -0.001629 0.003307 -P 14.62829 2.93308 14.62829 -0.001629 0.003307 -0.001629 -P 2.93308 14.62829 14.62829 0.003307 -0.001629 -0.001629 -P 14.63306 2.92507 2.92507 -0.002168 -0.000741 -0.000741 -P 2.92507 14.63306 2.92507 -0.000741 -0.002168 -0.000741 -P 2.92507 2.92507 14.63306 -0.000741 -0.000741 -0.002168 -P 2.9286 2.9286 2.9286 0.001868 0.001868 0.001868 -P 17.5609 14.63678 11.70819 0.004197 0.001719 0.000965 -P 17.5609 11.70819 14.63678 0.004197 0.000965 0.001719 -P 14.63678 17.5609 11.70819 0.001719 0.004197 0.000965 -P 14.63678 11.70819 17.5609 0.001719 0.000965 0.004197 -P 11.70819 17.5609 14.63678 0.000965 0.004197 0.001719 -P 11.70819 14.63678 17.5609 0.000965 0.001719 0.004197 -P 17.55472 14.63139 5.85556 -0.003077 -0.003264 -0.001663 -P 14.63139 17.55472 5.85556 -0.003264 -0.003077 -0.001663 -P 17.55472 5.85556 14.63139 -0.003077 -0.001663 -0.003264 -P 14.63139 5.85556 17.55472 -0.003264 -0.001663 -0.003077 -P 17.54763 11.7032 2.93764 0.000657 0.001768 0.00231 -P 5.85556 17.55472 14.63139 -0.001663 -0.003077 -0.003264 -P 5.85556 14.63139 17.55472 -0.001663 -0.003264 -0.003077 -P 11.7032 17.54763 2.93764 0.001768 0.000657 0.00231 -P 17.54763 2.93764 11.7032 0.000657 0.00231 0.001768 -P 11.7032 2.93764 17.54763 0.001768 0.00231 0.000657 -P 0.00215 5.85269 2.92362 -0.001407 0.000132 0.001481 -P 2.93764 17.54763 11.7032 0.00231 0.000657 0.001768 -P 0.00215 2.92362 5.85269 -0.001407 0.001481 0.000132 -P 2.93764 11.7032 17.54763 0.00231 0.001768 0.000657 -P 5.85269 0.00215 2.92362 0.000132 -0.001407 0.001481 -P 2.92362 0.00215 5.85269 0.001481 -0.001407 0.000132 -P 5.85269 2.92362 0.00215 0.000132 0.001481 -0.001407 -P 2.92362 5.85269 0.00215 0.001481 0.000132 -0.001407 -P 17.54691 17.54691 8.78906 0.001382 0.001382 -0.001682 -P 17.54691 8.78906 17.54691 0.001382 -0.001682 0.001382 -P 8.78906 17.54691 17.54691 -0.001682 0.001382 0.001382 -P 0.0011 0.0011 14.63288 0.000765 0.000765 -0.000929 -P 0.0011 14.63288 0.0011 0.000765 -0.000929 0.000765 -P 14.63288 0.0011 0.0011 -0.000929 0.000765 0.000765 -P 17.56047 17.56047 2.92725 -0.002175 -0.002175 -0.000279 -P 17.56047 2.92725 17.56047 -0.002175 -0.000279 -0.002175 -P 2.92725 17.56047 17.56047 -0.000279 -0.002175 -0.002175 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75072896 stress="-9.01388 0.0791 0.0791 0.0791 -9.01388 0.0791 0.0791 0.0791 -9.01388" pbc="T T T" -In 8.86514 8.86514 8.86514 -0.001882 -0.001882 -0.001882 -In 10.33268 7.29764 7.29764 -0.004322 -0.004418 -0.004418 -In 7.29764 10.33268 7.29764 -0.004418 -0.004322 -0.004418 -In 7.29764 7.29764 10.33268 -0.004418 -0.004418 -0.004322 -In 13.1138 10.18166 7.34632 -0.003586 0.004501 0.011093 -In 13.1138 7.34632 10.18166 -0.003586 0.011093 0.004501 -In 10.18166 13.1138 7.34632 0.004501 -0.003586 0.011093 -In 10.18166 7.34632 13.1138 0.004501 0.011093 -0.003586 -In 7.34632 13.1138 10.18166 0.011093 -0.003586 0.004501 -In 7.34632 10.18166 13.1138 0.011093 0.004501 -0.003586 -In 10.24348 10.24348 4.39105 -0.002666 -0.002666 -0.010004 -In 10.24348 4.39105 10.24348 -0.002666 -0.010004 -0.002666 -In 4.39105 10.24348 10.24348 -0.010004 -0.002666 -0.002666 -In 7.32222 7.32222 4.41902 0.00237 0.00237 -0.011015 -In 7.32222 4.41902 7.32222 0.00237 -0.011015 0.00237 -In 4.41902 7.32222 7.32222 -0.011015 0.00237 0.00237 -In 13.1698 13.1698 10.29223 -0.000421 -0.000421 -0.005264 -In 13.1698 10.29223 13.1698 -0.000421 -0.005264 -0.000421 -In 10.29223 13.1698 13.1698 -0.005264 -0.000421 -0.000421 -In 13.21117 7.31413 4.34826 0.009451 -0.00384 -0.009838 -In 13.21117 4.34826 7.31413 0.009451 -0.009838 -0.00384 -In 7.31413 13.21117 4.34826 -0.00384 0.009451 -0.009838 -In 4.34826 13.21117 7.31413 -0.009838 0.009451 -0.00384 -In 7.31413 4.34826 13.21117 -0.00384 -0.009838 0.009451 -In 4.34826 7.31413 13.21117 -0.009838 -0.00384 0.009451 -In 10.23578 4.38661 4.38661 0.004818 -0.008765 -0.008765 -In 4.38661 10.23578 4.38661 -0.008765 0.004818 -0.008765 -In 4.38661 4.38661 10.23578 -0.008765 -0.008765 0.004818 -In 16.11324 10.24463 10.24463 -0.000599 0.000931 0.000931 -In 10.24463 16.11324 10.24463 0.000931 -0.000599 0.000931 -In 10.24463 10.24463 16.11324 0.000931 0.000931 -0.000599 -In 16.10244 7.30627 7.30627 -6.0e-6 -0.00034 -0.00034 -In 13.16275 13.16275 4.39739 -0.001974 -0.001974 0.002413 -In 13.16275 4.39739 13.16275 -0.001974 0.002413 -0.001974 -In 7.30627 16.10244 7.30627 -0.00034 -6.0e-6 -0.00034 -In 7.30627 7.30627 16.10244 -0.00034 -0.00034 -6.0e-6 -In 4.39739 13.16275 13.16275 0.002413 -0.001974 -0.001974 -In 10.24243 7.31647 1.47179 0.000476 -0.001152 -0.000131 -In 7.31647 10.24243 1.47179 -0.001152 0.000476 -0.000131 -In 10.24243 1.47179 7.31647 0.000476 -0.000131 -0.001152 -In 7.31647 1.47179 10.24243 -0.001152 -0.000131 0.000476 -In 1.47179 10.24243 7.31647 -0.000131 0.000476 -0.001152 -In 1.47179 7.31647 10.24243 -0.000131 -0.001152 0.000476 -In 4.39368 4.39368 4.39368 0.001846 0.001846 0.001846 -In 16.0931 13.16476 7.3193 -0.003582 -0.002744 0.001135 -In 13.16476 16.0931 7.3193 -0.002744 -0.003582 0.001135 -In 16.0931 7.3193 13.16476 -0.003582 0.001135 -0.002744 -In 13.16476 7.3193 16.0931 -0.002744 0.001135 -0.003582 -In 7.3193 16.0931 13.16476 0.001135 -0.003582 -0.002744 -In 7.3193 13.16476 16.0931 0.001135 -0.002744 -0.003582 -In 16.0736 10.24628 4.41535 0.000589 -0.002301 -0.001553 -In 16.0736 4.41535 10.24628 0.000589 -0.001553 -0.002301 -In 10.24628 16.0736 4.41535 -0.002301 0.000589 -0.001553 -In 10.24628 4.41535 16.0736 -0.002301 -0.001553 0.000589 -In 4.41535 16.0736 10.24628 -0.001553 0.000589 -0.002301 -In 4.41535 10.24628 16.0736 -0.001553 -0.002301 0.000589 -In 13.17243 10.24668 1.46232 0.000837 -0.00038 0.002259 -In 10.24668 13.17243 1.46232 -0.00038 0.000837 0.002259 -In 13.17243 1.46232 10.24668 0.000837 0.002259 -0.00038 -In 10.24668 1.46232 13.17243 -0.00038 0.002259 0.000837 -In 1.46232 13.17243 10.24668 0.002259 0.000837 -0.00038 -In 1.46232 10.24668 13.17243 0.002259 -0.00038 0.000837 -In 7.31625 4.38986 1.4664 0.001818 -0.000722 0.000154 -In 7.31625 1.4664 4.38986 0.001818 0.000154 -0.000722 -In 4.38986 7.31625 1.4664 -0.000722 0.001818 0.000154 -In 4.38986 1.4664 7.31625 -0.000722 0.000154 0.001818 -In 1.4664 7.31625 4.38986 0.000154 0.001818 -0.000722 -In 1.4664 4.38986 7.31625 0.000154 -0.000722 0.001818 -In 16.11286 13.18359 13.18359 0.004491 0.003566 0.003566 -In 13.18359 16.11286 13.18359 0.003566 0.004491 0.003566 -In 13.18359 13.18359 16.11286 0.003566 0.003566 0.004491 -In 16.10365 4.38586 4.38586 -0.000792 -0.001044 -0.001044 -In 4.38586 16.10365 4.38586 -0.001044 -0.000792 -0.001044 -In 4.38586 4.38586 16.10365 -0.001044 -0.001044 -0.000792 -In 13.16908 4.38849 1.4591 0.000259 0.000185 -0.001603 -In 13.16908 1.4591 4.38849 0.000259 -0.001603 0.000185 -In 4.38849 13.16908 1.4591 0.000185 0.000259 -0.001603 -In 1.4591 13.16908 4.38849 -0.001603 0.000259 0.000185 -In 4.38849 1.4591 13.16908 0.000185 -0.001603 0.000259 -In 1.4591 4.38849 13.16908 -0.001603 0.000185 0.000259 -In 16.08102 16.08102 10.24647 0.002392 0.002392 0.001154 -In 16.08102 10.24647 16.08102 0.002392 0.001154 0.002392 -In 10.24647 16.08102 16.08102 0.001154 0.002392 0.002392 -In 16.10987 7.31562 1.45037 -0.002561 0.002296 -0.001266 -In 16.10987 1.45037 7.31562 -0.002561 -0.001266 0.002296 -In 7.31562 16.10987 1.45037 0.002296 -0.002561 -0.001266 -In 1.45037 16.10987 7.31562 -0.001266 -0.002561 0.002296 -In 7.31562 1.45037 16.10987 0.002296 -0.001266 -0.002561 -In 1.45037 7.31562 16.10987 -0.001266 0.002296 -0.002561 -In 10.24618 1.45366 1.45366 -0.00057 -2.5e-5 -2.5e-5 -In 1.45366 10.24618 1.45366 -2.5e-5 -0.00057 -2.5e-5 -In 1.45366 1.45366 10.24618 -2.5e-5 -2.5e-5 -0.00057 -In 16.09569 16.09569 4.3893 -0.002108 -0.002108 0.001186 -In 16.09569 4.3893 16.09569 -0.002108 0.001186 -0.002108 -In 16.09795 13.16979 1.46734 0.000275 9.5e-5 0.003244 -In 4.3893 16.09569 16.09569 0.001186 -0.002108 -0.002108 -In 13.16979 16.09795 1.46734 9.5e-5 0.000275 0.003244 -In 16.09795 1.46734 13.16979 0.000275 0.003244 9.5e-5 -In 13.16979 1.46734 16.09795 9.5e-5 0.003244 0.000275 -In 1.46734 16.09795 13.16979 0.003244 0.000275 9.5e-5 -In 1.46734 13.16979 16.09795 0.003244 9.5e-5 0.000275 -In 4.3879 1.46492 1.46492 0.001175 -0.000412 -0.000412 -In 1.46492 4.3879 1.46492 -0.000412 0.001175 -0.000412 -In 1.46492 1.46492 4.3879 -0.000412 -0.000412 0.001175 -In 16.10129 16.10129 16.10129 0.002566 0.002566 0.002566 -In 16.09826 1.46394 1.46394 -0.001405 -0.000434 -0.000434 -In 1.46394 16.09826 1.46394 -0.000434 -0.001405 -0.000434 -In 1.46394 1.46394 16.09826 -0.000434 -0.000434 -0.001405 -P 10.30932 10.30932 10.30932 0.034778 0.034778 0.034778 -P 11.60371 11.60371 8.97449 0.016796 0.016796 0.008993 -P 11.60371 8.97449 11.60371 0.016796 0.008993 0.016796 -P 8.97449 11.60371 11.60371 0.008993 0.016796 0.016796 -P 11.74383 8.75577 5.78891 0.023847 0.016689 -0.022417 -P 11.74383 5.78891 8.75577 0.023847 -0.022417 0.016689 -P 8.75577 11.74383 5.78891 0.016689 0.023847 -0.022417 -P 8.75577 5.78891 11.74383 0.016689 -0.022417 0.023847 -P 5.78891 11.74383 8.75577 -0.022417 0.023847 0.016689 -P 5.78891 8.75577 11.74383 -0.022417 0.016689 0.023847 -P 8.80827 5.85555 5.85555 -0.017972 -0.025549 -0.025549 -P 5.85555 8.80827 5.85555 -0.025549 -0.017972 -0.025549 -P 5.85555 5.85555 8.80827 -0.025549 -0.025549 -0.017972 -P 14.64607 8.78222 8.78222 -0.005759 0.001633 0.001633 -P 8.78222 14.64607 8.78222 0.001633 -0.005759 0.001633 -P 8.78222 8.78222 14.64607 0.001633 0.001633 -0.005759 -P 8.77813 8.77813 2.93203 -0.000461 -0.000461 -0.003336 -P 8.77813 2.93203 8.77813 -0.000461 -0.003336 -0.000461 -P 2.93203 8.77813 8.77813 -0.003336 -0.000461 -0.000461 -P 14.66173 11.71504 11.71504 -0.001468 0.002096 0.002096 -P 11.71504 14.66173 11.71504 0.002096 -0.001468 0.002096 -P 11.71504 11.71504 14.66173 0.002096 0.002096 -0.001468 -P 14.58386 11.69738 5.9044 -0.003015 -0.00174 0.002584 -P 11.69738 14.58386 5.9044 -0.00174 -0.003015 0.002584 -P 14.58386 5.9044 11.69738 -0.003015 0.002584 -0.00174 -P 11.69738 5.9044 14.58386 -0.00174 0.002584 -0.003015 -P 5.9044 14.58386 11.69738 0.002584 -0.003015 -0.00174 -P 5.9044 11.69738 14.58386 0.002584 -0.00174 -0.003015 -P 14.63915 5.8455 5.8455 -0.000645 0.000273 0.000273 -P 11.70699 11.70699 2.92294 -0.000479 -0.000479 -0.000619 -P 11.70699 2.92294 11.70699 -0.000479 -0.000619 -0.000479 -P 5.8455 14.63915 5.8455 0.000273 -0.000645 0.000273 -P 5.8455 5.8455 14.63915 0.000273 0.000273 -0.000645 -P 2.92294 11.70699 11.70699 -0.000619 -0.000479 -0.000479 -P 11.7104 5.84829 2.92421 7.0e-6 -0.000531 -0.000276 -P 11.7104 2.92421 5.84829 7.0e-6 -0.000276 -0.000531 -P 5.84829 11.7104 2.92421 -0.000531 7.0e-6 -0.000276 -P 2.92421 11.7104 5.84829 -0.000276 7.0e-6 -0.000531 -P 5.84829 2.92421 11.7104 -0.000531 -0.000276 7.0e-6 -P 2.92421 5.84829 11.7104 -0.000276 -0.000531 7.0e-6 -P 5.86103 5.86103 2.93389 0.001047 0.001047 -0.001763 -P 5.86103 2.93389 5.86103 0.001047 -0.001763 0.001047 -P 2.93389 5.86103 5.86103 -0.001763 0.001047 0.001047 -P 14.60981 14.60981 8.78341 0.000852 0.000852 0.001886 -P 14.60981 8.78341 14.60981 0.000852 0.001886 0.000852 -P 8.78341 14.60981 14.60981 0.001886 0.000852 0.000852 -P 14.6602 8.78841 2.90143 0.003504 -0.000688 -0.001492 -P 14.6602 2.90143 8.78841 0.003504 -0.001492 -0.000688 -P 8.78841 14.6602 2.90143 -0.000688 0.003504 -0.001492 -P 8.78841 2.90143 14.6602 -0.000688 -0.001492 0.003504 -P 2.90143 14.6602 8.78841 -0.001492 0.003504 -0.000688 -P 2.90143 8.78841 14.6602 -0.001492 -0.000688 0.003504 -P 8.78339 2.9153 2.9153 0.002808 -0.002473 -0.002473 -P 2.9153 8.78339 2.9153 -0.002473 0.002808 -0.002473 -P 2.9153 2.9153 8.78339 -0.002473 -0.002473 0.002808 -P 0.0042 11.70825 8.77809 0.000724 -0.000926 -0.000422 -P 0.0042 8.77809 11.70825 0.000724 -0.000422 -0.000926 -P 11.70825 0.0042 8.77809 -0.000926 0.000724 -0.000422 -P 8.77809 0.0042 11.70825 -0.000422 0.000724 -0.000926 -P 11.70825 8.77809 0.0042 -0.000926 -0.000422 0.000724 -P 8.77809 11.70825 0.0042 -0.000422 -0.000926 0.000724 -P 17.56074 8.78315 5.85496 -0.001095 0.001452 0.001005 -P 17.56074 5.85496 8.78315 -0.001095 0.001005 0.001452 -P 8.78315 17.56074 5.85496 0.001452 -0.001095 0.001005 -P 5.85496 17.56074 8.78315 0.001005 -0.001095 0.001452 -P 8.78315 5.85496 17.56074 0.001452 0.001005 -0.001095 -P 5.85496 8.78315 17.56074 0.001005 0.001452 -0.001095 -P 14.6379 14.6379 14.6379 0.002788 0.002788 0.002788 -P 14.62818 14.62818 2.93326 -0.001718 -0.001718 0.0024 -P 14.62818 2.93326 14.62818 -0.001718 0.0024 -0.001718 -P 2.93326 14.62818 14.62818 0.0024 -0.001718 -0.001718 -P 14.63292 2.92503 2.92503 -0.002245 -0.000741 -0.000741 -P 2.92503 14.63292 2.92503 -0.000741 -0.002245 -0.000741 -P 2.92503 2.92503 14.63292 -0.000741 -0.000741 -0.002245 -P 2.92871 2.92871 2.92871 0.000924 0.000924 0.000924 -P 17.56114 14.63688 11.70824 0.002524 0.00157 -0.000171 -P 17.56114 11.70824 14.63688 0.002524 -0.000171 0.00157 -P 14.63688 17.56114 11.70824 0.00157 0.002524 -0.000171 -P 14.63688 11.70824 17.56114 0.00157 -0.000171 0.002524 -P 11.70824 17.56114 14.63688 -0.000171 0.002524 0.00157 -P 11.70824 14.63688 17.56114 -0.000171 0.00157 0.002524 -P 17.55456 14.63121 5.85549 -0.00237 -0.002679 0.000582 -P 14.63121 17.55456 5.85549 -0.002679 -0.00237 0.000582 -P 17.55456 5.85549 14.63121 -0.00237 0.000582 -0.002679 -P 14.63121 5.85549 17.55456 -0.002679 0.000582 -0.00237 -P 17.54766 11.70327 2.93777 0.000406 0.00044 0.001346 -P 5.85549 17.55456 14.63121 0.000582 -0.00237 -0.002679 -P 5.85549 14.63121 17.55456 0.000582 -0.002679 -0.00237 -P 11.70327 17.54766 2.93777 0.00044 0.000406 0.001346 -P 17.54766 2.93777 11.70327 0.000406 0.001346 0.00044 -P 11.70327 2.93777 17.54766 0.00044 0.001346 0.000406 -P 0.00207 5.85272 2.9237 -0.001986 0.001513 -4.7e-5 -P 2.93777 17.54766 11.70327 0.001346 0.000406 0.00044 -P 0.00207 2.9237 5.85272 -0.001986 -4.7e-5 0.001513 -P 2.93777 11.70327 17.54766 0.001346 0.00044 0.000406 -P 5.85272 0.00207 2.9237 0.001513 -0.001986 -4.7e-5 -P 2.9237 0.00207 5.85272 -4.7e-5 -0.001986 0.001513 -P 5.85272 2.9237 0.00207 0.001513 -4.7e-5 -0.001986 -P 2.9237 5.85272 0.00207 -4.7e-5 0.001513 -0.001986 -P 17.54698 17.54698 8.78899 0.000827 0.000827 -0.000766 -P 17.54698 8.78899 17.54698 0.000827 -0.000766 0.000827 -P 8.78899 17.54698 17.54698 -0.000766 0.000827 0.000827 -P 0.00114 0.00114 14.63281 0.000371 0.000371 -0.001684 -P 0.00114 14.63281 0.00114 0.000371 -0.001684 0.000371 -P 14.63281 0.00114 0.00114 -0.001684 0.000371 0.000371 -P 17.56035 17.56035 2.92725 -0.001927 -0.001927 -5.0e-6 -P 17.56035 2.92725 17.56035 -0.001927 -5.0e-6 -0.001927 -P 2.92725 17.56035 17.56035 -5.0e-6 -0.001927 -0.001927 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75167523 stress="-9.01383 0.0721 0.0721 0.0721 -9.01383 0.0721 0.0721 0.0721 -9.01383" pbc="T T T" -In 8.86544 8.86544 8.86544 0.011725 0.011725 0.011725 -In 10.33301 7.29591 7.29591 0.003905 0.002616 0.002616 -In 7.29591 10.33301 7.29591 0.002616 0.003905 0.002616 -In 7.29591 7.29591 10.33301 0.002616 0.002616 0.003905 -In 13.11327 10.18227 7.34747 0.002253 -0.000754 0.000827 -In 13.11327 7.34747 10.18227 0.002253 0.000827 -0.000754 -In 10.18227 13.11327 7.34747 -0.000754 0.002253 0.000827 -In 10.18227 7.34747 13.11327 -0.000754 0.000827 0.002253 -In 7.34747 13.11327 10.18227 0.000827 0.002253 -0.000754 -In 7.34747 10.18227 13.11327 0.000827 -0.000754 0.002253 -In 10.24312 10.24312 4.3906 0.001556 0.001556 -0.011915 -In 10.24312 4.3906 10.24312 0.001556 -0.011915 0.001556 -In 4.3906 10.24312 10.24312 -0.011915 0.001556 0.001556 -In 7.32261 7.32261 4.41854 -0.002762 -0.002762 -0.01354 -In 7.32261 4.41854 7.32261 -0.002762 -0.01354 -0.002762 -In 4.41854 7.32261 7.32261 -0.01354 -0.002762 -0.002762 -In 13.16926 13.16926 10.29156 0.0093 0.0093 0.001236 -In 13.16926 10.29156 13.16926 0.0093 0.001236 0.0093 -In 10.29156 13.16926 13.16926 0.001236 0.0093 0.0093 -In 13.21131 7.31428 4.34799 0.01695 -0.012066 -0.015272 -In 13.21131 4.34799 7.31428 0.01695 -0.015272 -0.012066 -In 7.31428 13.21131 4.34799 -0.012066 0.01695 -0.015272 -In 4.34799 13.21131 7.31428 -0.015272 0.01695 -0.012066 -In 7.31428 4.34799 13.21131 -0.012066 -0.015272 0.01695 -In 4.34799 7.31428 13.21131 -0.015272 -0.012066 0.01695 -In 10.2359 4.3863 4.3863 0.008185 -0.012032 -0.012032 -In 4.3863 10.2359 4.3863 -0.012032 0.008185 -0.012032 -In 4.3863 4.3863 10.2359 -0.012032 -0.012032 0.008185 -In 16.11321 10.2447 10.2447 -0.000558 0.000781 0.000781 -In 10.2447 16.11321 10.2447 0.000781 -0.000558 0.000781 -In 10.2447 10.2447 16.11321 0.000781 0.000781 -0.000558 -In 16.10245 7.30633 7.30633 -0.000402 -0.001823 -0.001823 -In 13.16267 13.16267 4.3976 -0.002459 -0.002459 0.001033 -In 13.16267 4.3976 13.16267 -0.002459 0.001033 -0.002459 -In 7.30633 16.10245 7.30633 -0.001823 -0.000402 -0.001823 -In 7.30633 7.30633 16.10245 -0.001823 -0.001823 -0.000402 -In 4.3976 13.16267 13.16267 0.001033 -0.002459 -0.002459 -In 10.24247 7.31643 1.47174 0.000389 -0.001863 0.000469 -In 7.31643 10.24247 1.47174 -0.001863 0.000389 0.000469 -In 10.24247 1.47174 7.31643 0.000389 0.000469 -0.001863 -In 7.31643 1.47174 10.24247 -0.001863 0.000469 0.000389 -In 1.47174 10.24247 7.31643 0.000469 0.000389 -0.001863 -In 1.47174 7.31643 10.24247 0.000469 -0.001863 0.000389 -In 4.3938 4.3938 4.3938 0.001702 0.001702 0.001702 -In 16.09289 13.16462 7.31952 -0.003242 -0.003055 -0.002013 -In 13.16462 16.09289 7.31952 -0.003055 -0.003242 -0.002013 -In 16.09289 7.31952 13.16462 -0.003242 -0.002013 -0.003055 -In 13.16462 7.31952 16.09289 -0.003055 -0.002013 -0.003242 -In 7.31952 16.09289 13.16462 -0.002013 -0.003242 -0.003055 -In 7.31952 13.16462 16.09289 -0.002013 -0.003055 -0.003242 -In 16.07365 10.24618 4.41524 2.6e-5 -0.00218 -0.000752 -In 16.07365 4.41524 10.24618 2.6e-5 -0.000752 -0.00218 -In 10.24618 16.07365 4.41524 -0.00218 2.6e-5 -0.000752 -In 10.24618 4.41524 16.07365 -0.00218 -0.000752 2.6e-5 -In 4.41524 16.07365 10.24618 -0.000752 2.6e-5 -0.00218 -In 4.41524 10.24618 16.07365 -0.000752 -0.00218 2.6e-5 -In 13.17256 10.2465 1.46235 -0.000868 0.002422 0.004008 -In 10.2465 13.17256 1.46235 0.002422 -0.000868 0.004008 -In 13.17256 1.46235 10.2465 -0.000868 0.004008 0.002422 -In 10.2465 1.46235 13.17256 0.002422 0.004008 -0.000868 -In 1.46235 13.17256 10.2465 0.004008 -0.000868 0.002422 -In 1.46235 10.2465 13.17256 0.004008 0.002422 -0.000868 -In 7.31657 4.38975 1.46634 -0.002437 0.000604 0.001437 -In 7.31657 1.46634 4.38975 -0.002437 0.001437 0.000604 -In 4.38975 7.31657 1.46634 0.000604 -0.002437 0.001437 -In 4.38975 1.46634 7.31657 0.000604 0.001437 -0.002437 -In 1.46634 7.31657 4.38975 0.001437 -0.002437 0.000604 -In 1.46634 4.38975 7.31657 0.001437 0.000604 -0.002437 -In 16.11309 13.18375 13.18375 0.005013 0.004417 0.004417 -In 13.18375 16.11309 13.18375 0.004417 0.005013 0.004417 -In 13.18375 13.18375 16.11309 0.004417 0.004417 0.005013 -In 16.10357 4.38576 4.38576 -0.000349 -0.000453 -0.000453 -In 4.38576 16.10357 4.38576 -0.000453 -0.000349 -0.000453 -In 4.38576 4.38576 16.10357 -0.000453 -0.000453 -0.000349 -In 13.16906 4.38846 1.45895 0.001059 0.001047 -0.000457 -In 13.16906 1.45895 4.38846 0.001059 -0.000457 0.001047 -In 4.38846 13.16906 1.45895 0.001047 0.001059 -0.000457 -In 1.45895 13.16906 4.38846 -0.000457 0.001059 0.001047 -In 4.38846 1.45895 13.16906 0.001047 -0.000457 0.001059 -In 1.45895 4.38846 13.16906 -0.000457 0.001047 0.001059 -In 16.08113 16.08113 10.24645 0.002628 0.002628 0.002574 -In 16.08113 10.24645 16.08113 0.002628 0.002574 0.002628 -In 10.24645 16.08113 16.08113 0.002574 0.002628 0.002628 -In 16.10964 7.31589 1.45029 -0.001267 -0.001021 -0.001329 -In 16.10964 1.45029 7.31589 -0.001267 -0.001329 -0.001021 -In 7.31589 16.10964 1.45029 -0.001021 -0.001267 -0.001329 -In 1.45029 16.10964 7.31589 -0.001329 -0.001267 -0.001021 -In 7.31589 1.45029 16.10964 -0.001021 -0.001329 -0.001267 -In 1.45029 7.31589 16.10964 -0.001329 -0.001021 -0.001267 -In 10.24618 1.45366 1.45366 -0.000595 -0.000274 -0.000274 -In 1.45366 10.24618 1.45366 -0.000274 -0.000595 -0.000274 -In 1.45366 1.45366 10.24618 -0.000274 -0.000274 -0.000595 -In 16.09553 16.09553 4.38939 -0.001176 -0.001176 0.000661 -In 16.09553 4.38939 16.09553 -0.001176 0.000661 -0.001176 -In 16.09798 13.16974 1.46753 6.0e-6 0.001283 0.002963 -In 4.38939 16.09553 16.09553 0.000661 -0.001176 -0.001176 -In 13.16974 16.09798 1.46753 0.001283 6.0e-6 0.002963 -In 16.09798 1.46753 13.16974 6.0e-6 0.002963 0.001283 -In 13.16974 1.46753 16.09798 0.001283 0.002963 6.0e-6 -In 1.46753 16.09798 13.16974 0.002963 6.0e-6 0.001283 -In 1.46753 13.16974 16.09798 0.002963 0.001283 6.0e-6 -In 4.38801 1.46486 1.46486 0.000432 0.000109 0.000109 -In 1.46486 4.38801 1.46486 0.000109 0.000432 0.000109 -In 1.46486 1.46486 4.38801 0.000109 0.000109 0.000432 -In 16.10142 16.10142 16.10142 0.002912 0.002912 0.002912 -In 16.09809 1.4639 1.4639 0.000186 -1.5e-5 -1.5e-5 -In 1.4639 16.09809 1.4639 -1.5e-5 0.000186 -1.5e-5 -In 1.4639 1.4639 16.09809 -1.5e-5 -1.5e-5 0.000186 -P 10.31416 10.31416 10.31416 -0.017925 -0.017925 -0.017925 -P 11.60413 11.60413 8.97506 0.023597 0.023597 0.008908 -P 11.60413 8.97506 11.60413 0.023597 0.008908 0.023597 -P 8.97506 11.60413 11.60413 0.008908 0.023597 0.023597 -P 11.74632 8.75717 5.78623 0.000437 0.007912 0.005858 -P 11.74632 5.78623 8.75717 0.000437 0.005858 0.007912 -P 8.75717 11.74632 5.78623 0.007912 0.000437 0.005858 -P 8.75717 5.78623 11.74632 0.007912 0.005858 0.000437 -P 5.78623 11.74632 8.75717 0.005858 0.000437 0.007912 -P 5.78623 8.75717 11.74632 0.005858 0.007912 0.000437 -P 8.80679 5.85347 5.85347 -0.008366 -0.011819 -0.011819 -P 5.85347 8.80679 5.85347 -0.011819 -0.008366 -0.011819 -P 5.85347 5.85347 8.80679 -0.011819 -0.011819 -0.008366 -P 14.64569 8.78214 8.78214 -0.004067 0.004425 0.004425 -P 8.78214 14.64569 8.78214 0.004425 -0.004067 0.004425 -P 8.78214 8.78214 14.64569 0.004425 0.004425 -0.004067 -P 8.77809 8.77809 2.93208 -0.000133 -0.000133 -0.007741 -P 8.77809 2.93208 8.77809 -0.000133 -0.007741 -0.000133 -P 2.93208 8.77809 8.77809 -0.007741 -0.000133 -0.000133 -P 14.66195 11.71528 11.71528 -0.006531 0.000105 0.000105 -P 11.71528 14.66195 11.71528 0.000105 -0.006531 0.000105 -P 11.71528 11.71528 14.66195 0.000105 0.000105 -0.006531 -P 14.58367 11.69715 5.90426 -0.002494 -0.000313 0.007529 -P 11.69715 14.58367 5.90426 -0.000313 -0.002494 0.007529 -P 14.58367 5.90426 11.69715 -0.002494 0.007529 -0.000313 -P 11.69715 5.90426 14.58367 -0.000313 0.007529 -0.002494 -P 5.90426 14.58367 11.69715 0.007529 -0.002494 -0.000313 -P 5.90426 11.69715 14.58367 0.007529 -0.000313 -0.002494 -P 14.63918 5.84552 5.84552 -0.002106 0.000199 0.000199 -P 11.70694 11.70694 2.92319 -0.000206 -0.000206 -0.00608 -P 11.70694 2.92319 11.70694 -0.000206 -0.00608 -0.000206 -P 5.84552 14.63918 5.84552 0.000199 -0.002106 0.000199 -P 5.84552 5.84552 14.63918 0.000199 0.000199 -0.002106 -P 2.92319 11.70694 11.70694 -0.00608 -0.000206 -0.000206 -P 11.71036 5.84822 2.92419 0.00079 0.000416 -6.3e-5 -P 11.71036 2.92419 5.84822 0.00079 -6.3e-5 0.000416 -P 5.84822 11.71036 2.92419 0.000416 0.00079 -6.3e-5 -P 2.92419 11.71036 5.84822 -6.3e-5 0.00079 0.000416 -P 5.84822 2.92419 11.71036 0.000416 -6.3e-5 0.00079 -P 2.92419 5.84822 11.71036 -6.3e-5 0.000416 0.00079 -P 5.86107 5.86107 2.93404 0.001596 0.001596 -0.006635 -P 5.86107 2.93404 5.86107 0.001596 -0.006635 0.001596 -P 2.93404 5.86107 5.86107 -0.006635 0.001596 0.001596 -P 14.60995 14.60995 8.78344 -0.000722 -0.000722 0.003939 -P 14.60995 8.78344 14.60995 -0.000722 0.003939 -0.000722 -P 8.78344 14.60995 14.60995 0.003939 -0.000722 -0.000722 -P 14.6603 8.78834 2.9015 0.004736 -2.0e-5 -0.00411 -P 14.6603 2.9015 8.78834 0.004736 -0.00411 -2.0e-5 -P 8.78834 14.6603 2.9015 -2.0e-5 0.004736 -0.00411 -P 8.78834 2.9015 14.6603 -2.0e-5 -0.00411 0.004736 -P 2.9015 14.6603 8.78834 -0.00411 0.004736 -2.0e-5 -P 2.9015 8.78834 14.6603 -0.00411 -2.0e-5 0.004736 -P 8.78354 2.9153 2.9153 0.00313 -0.004734 -0.004734 -P 2.9153 8.78354 2.9153 -0.004734 0.00313 -0.004734 -P 2.9153 2.9153 8.78354 -0.004734 -0.004734 0.00313 -P 0.00433 11.70819 8.77802 -0.000579 -0.000846 0.000418 -P 0.00433 8.77802 11.70819 -0.000579 0.000418 -0.000846 -P 11.70819 0.00433 8.77802 -0.000846 -0.000579 0.000418 -P 8.77802 0.00433 11.70819 0.000418 -0.000579 -0.000846 -P 11.70819 8.77802 0.00433 -0.000846 0.000418 -0.000579 -P 8.77802 11.70819 0.00433 0.000418 -0.000846 -0.000579 -P 17.56071 8.78322 5.85496 -0.001546 0.00175 0.001999 -P 17.56071 5.85496 8.78322 -0.001546 0.001999 0.00175 -P 8.78322 17.56071 5.85496 0.00175 -0.001546 0.001999 -P 5.85496 17.56071 8.78322 0.001999 -0.001546 0.00175 -P 8.78322 5.85496 17.56071 0.00175 0.001999 -0.001546 -P 5.85496 8.78322 17.56071 0.001999 0.00175 -0.001546 -P 14.63812 14.63812 14.63812 0.001767 0.001767 0.001767 -P 14.62808 14.62808 2.93345 -0.001807 -0.001807 0.001484 -P 14.62808 2.93345 14.62808 -0.001807 0.001484 -0.001807 -P 2.93345 14.62808 14.62808 0.001484 -0.001807 -0.001807 -P 14.63278 2.92499 2.92499 -0.002338 -0.000743 -0.000743 -P 2.92499 14.63278 2.92499 -0.000743 -0.002338 -0.000743 -P 2.92499 2.92499 14.63278 -0.000743 -0.000743 -0.002338 -P 2.92883 2.92883 2.92883 -3.8e-5 -3.8e-5 -3.8e-5 -P 0.00011 14.63698 11.7083 0.000817 0.001432 -0.001341 -P 0.00011 11.7083 14.63698 0.000817 -0.001341 0.001432 -P 14.63698 0.00011 11.7083 0.001432 0.000817 -0.001341 -P 14.63698 11.7083 0.00011 0.001432 -0.001341 0.000817 -P 11.7083 0.00011 14.63698 -0.001341 0.000817 0.001432 -P 11.7083 14.63698 0.00011 -0.001341 0.001432 0.000817 -P 17.55439 14.63102 5.85541 -0.001644 -0.002084 0.002892 -P 14.63102 17.55439 5.85541 -0.002084 -0.001644 0.002892 -P 17.55439 5.85541 14.63102 -0.001644 0.002892 -0.002084 -P 14.63102 5.85541 17.55439 -0.002084 0.002892 -0.001644 -P 17.5477 11.70333 2.93789 0.000162 -0.000925 0.000364 -P 5.85541 17.55439 14.63102 0.002892 -0.001644 -0.002084 -P 5.85541 14.63102 17.55439 0.002892 -0.002084 -0.001644 -P 11.70333 17.5477 2.93789 -0.000925 0.000162 0.000364 -P 17.5477 2.93789 11.70333 0.000162 0.000364 -0.000925 -P 11.70333 2.93789 17.5477 -0.000925 0.000364 0.000162 -P 0.00198 5.85275 2.92378 -0.002582 0.002942 -0.001614 -P 2.93789 17.5477 11.70333 0.000364 0.000162 -0.000925 -P 0.00198 2.92378 5.85275 -0.002582 -0.001614 0.002942 -P 2.93789 11.70333 17.5477 0.000364 -0.000925 0.000162 -P 5.85275 0.00198 2.92378 0.002942 -0.002582 -0.001614 -P 2.92378 0.00198 5.85275 -0.001614 -0.002582 0.002942 -P 5.85275 2.92378 0.00198 0.002942 -0.001614 -0.002582 -P 2.92378 5.85275 0.00198 -0.001614 0.002942 -0.002582 -P 17.54706 17.54706 8.78892 0.000272 0.000272 0.000177 -P 17.54706 8.78892 17.54706 0.000272 0.000177 0.000272 -P 8.78892 17.54706 17.54706 0.000177 0.000272 0.000272 -P 0.00118 0.00118 14.63274 -2.3e-5 -2.3e-5 -0.002472 -P 0.00118 14.63274 0.00118 -2.3e-5 -0.002472 -2.3e-5 -P 14.63274 0.00118 0.00118 -0.002472 -2.3e-5 -2.3e-5 -P 17.56023 17.56023 2.92724 -0.001678 -0.001678 0.000281 -P 17.56023 2.92724 17.56023 -0.001678 0.000281 -0.001678 -P 2.92724 17.56023 17.56023 0.000281 -0.001678 -0.001678 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75236685 stress="-9.014 0.08372 0.08372 0.08372 -9.014 0.08372 0.08372 0.08372 -9.014" pbc="T T T" -In 8.86626 8.86626 8.86626 0.003435 0.003435 0.003435 -In 10.33334 7.29566 7.29566 0.000257 0.000283 0.000283 -In 7.29566 10.33334 7.29566 0.000283 0.000257 0.000283 -In 7.29566 7.29566 10.33334 0.000283 0.000283 0.000257 -In 13.11328 10.18236 7.3478 0.000499 0.002284 0.002437 -In 13.11328 7.3478 10.18236 0.000499 0.002437 0.002284 -In 10.18236 13.11328 7.3478 0.002284 0.000499 0.002437 -In 10.18236 7.3478 13.11328 0.002284 0.002437 0.000499 -In 7.3478 13.11328 10.18236 0.002437 0.000499 0.002284 -In 7.3478 10.18236 13.11328 0.002437 0.002284 0.000499 -In 10.24313 10.24313 4.38974 0.001524 0.001524 -0.006527 -In 10.24313 4.38974 10.24313 0.001524 -0.006527 0.001524 -In 4.38974 10.24313 10.24313 -0.006527 0.001524 0.001524 -In 7.32253 7.32253 4.41756 -0.002318 -0.002318 -0.009237 -In 7.32253 4.41756 7.32253 -0.002318 -0.009237 -0.002318 -In 4.41756 7.32253 7.32253 -0.009237 -0.002318 -0.002318 -In 13.16972 13.16972 10.29148 0.011571 0.011571 0.00756 -In 13.16972 10.29148 13.16972 0.011571 0.00756 0.011571 -In 10.29148 13.16972 13.16972 0.00756 0.011571 0.011571 -In 13.21241 7.31356 4.34696 0.007748 -0.003959 -0.006588 -In 13.21241 4.34696 7.31356 0.007748 -0.006588 -0.003959 -In 7.31356 13.21241 4.34696 -0.003959 0.007748 -0.006588 -In 4.34696 13.21241 7.31356 -0.006588 0.007748 -0.003959 -In 7.31356 4.34696 13.21241 -0.003959 -0.006588 0.007748 -In 4.34696 7.31356 13.21241 -0.006588 -0.003959 0.007748 -In 10.23645 4.38546 4.38546 0.005618 -0.008311 -0.008311 -In 4.38546 10.23645 4.38546 -0.008311 0.005618 -0.008311 -In 4.38546 4.38546 10.23645 -0.008311 -0.008311 0.005618 -In 16.11316 10.24476 10.24476 -0.00162 0.001893 0.001893 -In 10.24476 16.11316 10.24476 0.001893 -0.00162 0.001893 -In 10.24476 10.24476 16.11316 0.001893 0.001893 -0.00162 -In 16.10243 7.30623 7.30623 -0.002354 0.001117 0.001117 -In 13.1625 13.1625 4.39772 -0.002682 -0.002682 0.002696 -In 13.1625 4.39772 13.1625 -0.002682 0.002696 -0.002682 -In 7.30623 16.10243 7.30623 0.001117 -0.002354 0.001117 -In 7.30623 7.30623 16.10243 0.001117 0.001117 -0.002354 -In 4.39772 13.1625 13.1625 0.002696 -0.002682 -0.002682 -In 10.2425 7.31631 1.47176 0.001368 -0.000994 -0.001345 -In 7.31631 10.2425 1.47176 -0.000994 0.001368 -0.001345 -In 10.2425 1.47176 7.31631 0.001368 -0.001345 -0.000994 -In 7.31631 1.47176 10.2425 -0.000994 -0.001345 0.001368 -In 1.47176 10.2425 7.31631 -0.001345 0.001368 -0.000994 -In 1.47176 7.31631 10.2425 -0.001345 -0.000994 0.001368 -In 4.39394 4.39394 4.39394 0.001942 0.001942 0.001942 -In 16.09263 13.1644 7.31945 -0.002354 -0.002115 0.000394 -In 13.1644 16.09263 7.31945 -0.002115 -0.002354 0.000394 -In 16.09263 7.31945 13.1644 -0.002354 0.000394 -0.002115 -In 13.1644 7.31945 16.09263 -0.002115 0.000394 -0.002354 -In 7.31945 16.09263 13.1644 0.000394 -0.002354 -0.002115 -In 7.31945 13.1644 16.09263 0.000394 -0.002115 -0.002354 -In 16.07367 10.24602 4.41516 -0.000978 0.000516 0.001653 -In 16.07367 4.41516 10.24602 -0.000978 0.001653 0.000516 -In 10.24602 16.07367 4.41516 0.000516 -0.000978 0.001653 -In 10.24602 4.41516 16.07367 0.000516 0.001653 -0.000978 -In 4.41516 16.07367 10.24602 0.001653 -0.000978 0.000516 -In 4.41516 10.24602 16.07367 0.001653 0.000516 -0.000978 -In 13.17254 10.24661 1.46262 -0.000583 0.000766 0.000478 -In 10.24661 13.17254 1.46262 0.000766 -0.000583 0.000478 -In 13.17254 1.46262 10.24661 -0.000583 0.000478 0.000766 -In 10.24661 1.46262 13.17254 0.000766 0.000478 -0.000583 -In 1.46262 13.17254 10.24661 0.000478 -0.000583 0.000766 -In 1.46262 10.24661 13.17254 0.000478 0.000766 -0.000583 -In 7.3165 4.38977 1.46641 -0.000413 6.4e-5 -0.001031 -In 7.3165 1.46641 4.38977 -0.000413 -0.001031 6.4e-5 -In 4.38977 7.3165 1.46641 6.4e-5 -0.000413 -0.001031 -In 4.38977 1.46641 7.3165 6.4e-5 -0.001031 -0.000413 -In 1.46641 7.3165 4.38977 -0.001031 -0.000413 6.4e-5 -In 1.46641 4.38977 7.3165 -0.001031 6.4e-5 -0.000413 -In 16.11346 13.18407 13.18407 0.001997 0.001219 0.001219 -In 13.18407 16.11346 13.18407 0.001219 0.001997 0.001219 -In 13.18407 13.18407 16.11346 0.001219 0.001219 0.001997 -In 16.10352 4.38571 4.38571 6.0e-6 -0.000317 -0.000317 -In 4.38571 16.10352 4.38571 -0.000317 6.0e-6 -0.000317 -In 4.38571 4.38571 16.10352 -0.000317 -0.000317 6.0e-6 -In 13.16913 4.38852 1.45889 0.00047 0.001154 -0.001323 -In 13.16913 1.45889 4.38852 0.00047 -0.001323 0.001154 -In 4.38852 13.16913 1.45889 0.001154 0.00047 -0.001323 -In 1.45889 13.16913 4.38852 -0.001323 0.00047 0.001154 -In 4.38852 1.45889 13.16913 0.001154 -0.001323 0.00047 -In 1.45889 4.38852 13.16913 -0.001323 0.001154 0.00047 -In 16.08133 16.08133 10.24661 0.001721 0.001721 0.0012 -In 16.08133 10.24661 16.08133 0.001721 0.0012 0.001721 -In 10.24661 16.08133 16.08133 0.0012 0.001721 0.001721 -In 16.1095 7.31589 1.45019 0.000149 -0.001229 -0.003577 -In 16.1095 1.45019 7.31589 0.000149 -0.003577 -0.001229 -In 7.31589 16.1095 1.45019 -0.001229 0.000149 -0.003577 -In 1.45019 16.1095 7.31589 -0.003577 0.000149 -0.001229 -In 7.31589 1.45019 16.1095 -0.001229 -0.003577 0.000149 -In 1.45019 7.31589 16.1095 -0.003577 -0.001229 0.000149 -In 10.24614 1.45365 1.45365 0.000989 -0.002027 -0.002027 -In 1.45365 10.24614 1.45365 -0.002027 0.000989 -0.002027 -In 1.45365 1.45365 10.24614 -0.002027 -0.002027 0.000989 -In 16.09541 16.09541 4.38946 -0.001176 -0.001176 0.001394 -In 16.09541 4.38946 16.09541 -0.001176 0.001394 -0.001176 -In 16.09799 13.16982 1.46777 -0.000217 0.000343 0.002055 -In 4.38946 16.09541 16.09541 0.001394 -0.001176 -0.001176 -In 13.16982 16.09799 1.46777 0.000343 -0.000217 0.002055 -In 16.09799 1.46777 13.16982 -0.000217 0.002055 0.000343 -In 13.16982 1.46777 16.09799 0.000343 0.002055 -0.000217 -In 1.46777 16.09799 13.16982 0.002055 -0.000217 0.000343 -In 1.46777 13.16982 16.09799 0.002055 0.000343 -0.000217 -In 4.38806 1.46485 1.46485 0.000801 -0.000547 -0.000547 -In 1.46485 4.38806 1.46485 -0.000547 0.000801 -0.000547 -In 1.46485 1.46485 4.38806 -0.000547 -0.000547 0.000801 -In 16.10164 16.10164 16.10164 0.002205 0.002205 0.002205 -In 16.09806 1.46388 1.46388 -0.00015 -0.000336 -0.000336 -In 1.46388 16.09806 1.46388 -0.000336 -0.00015 -0.000336 -In 1.46388 1.46388 16.09806 -0.000336 -0.000336 -0.00015 -P 10.31419 10.31419 10.31419 -0.004016 -0.004016 -0.004016 -P 11.60573 11.60573 8.97576 0.009206 0.009206 0.004387 -P 11.60573 8.97576 11.60573 0.009206 0.004387 0.009206 -P 8.97576 11.60573 11.60573 0.004387 0.009206 0.009206 -P 11.74696 8.75802 5.78595 0.000341 -0.003019 0.000797 -P 11.74696 5.78595 8.75802 0.000341 0.000797 -0.003019 -P 8.75802 11.74696 5.78595 -0.003019 0.000341 0.000797 -P 8.75802 5.78595 11.74696 -0.003019 0.000797 0.000341 -P 5.78595 11.74696 8.75802 0.000797 0.000341 -0.003019 -P 5.78595 8.75802 11.74696 0.000797 -0.003019 0.000341 -P 8.8059 5.85221 5.85221 0.000428 -0.004605 -0.004605 -P 5.85221 8.8059 5.85221 -0.004605 0.000428 -0.004605 -P 5.85221 5.85221 8.8059 -0.004605 -0.004605 0.000428 -P 14.64533 8.78241 8.78241 0.001053 0.001457 0.001457 -P 8.78241 14.64533 8.78241 0.001457 0.001053 0.001457 -P 8.78241 8.78241 14.64533 0.001457 0.001457 0.001053 -P 8.77807 8.77807 2.93161 -0.000151 -0.000151 -0.006399 -P 8.77807 2.93161 8.77807 -0.000151 -0.006399 -0.000151 -P 2.93161 8.77807 8.77807 -0.006399 -0.000151 -0.000151 -P 14.66159 11.71534 11.71534 0.00018 0.002532 0.002532 -P 11.71534 14.66159 11.71534 0.002532 0.00018 0.002532 -P 11.71534 11.71534 14.66159 0.002532 0.002532 0.00018 -P 14.58347 11.69707 5.90471 -0.000763 -0.001551 0.001966 -P 11.69707 14.58347 5.90471 -0.001551 -0.000763 0.001966 -P 14.58347 5.90471 11.69707 -0.000763 0.001966 -0.001551 -P 11.69707 5.90471 14.58347 -0.001551 0.001966 -0.000763 -P 5.90471 14.58347 11.69707 0.001966 -0.000763 -0.001551 -P 5.90471 11.69707 14.58347 0.001966 -0.001551 -0.000763 -P 14.63906 5.84554 5.84554 0.002266 -0.001323 -0.001323 -P 11.70692 11.70692 2.92287 0.001344 0.001344 -0.00402 -P 11.70692 2.92287 11.70692 0.001344 -0.00402 0.001344 -P 5.84554 14.63906 5.84554 -0.001323 0.002266 -0.001323 -P 5.84554 5.84554 14.63906 -0.001323 -0.001323 0.002266 -P 2.92287 11.70692 11.70692 -0.00402 0.001344 0.001344 -P 11.7104 5.84823 2.92418 0.00133 -0.000658 -0.002155 -P 11.7104 2.92418 5.84823 0.00133 -0.002155 -0.000658 -P 5.84823 11.7104 2.92418 -0.000658 0.00133 -0.002155 -P 2.92418 11.7104 5.84823 -0.002155 0.00133 -0.000658 -P 5.84823 2.92418 11.7104 -0.000658 -0.002155 0.00133 -P 2.92418 5.84823 11.7104 -0.002155 -0.000658 0.00133 -P 5.86118 5.86118 2.93366 -0.001709 -0.001709 -0.005779 -P 5.86118 2.93366 5.86118 -0.001709 -0.005779 -0.001709 -P 2.93366 5.86118 5.86118 -0.005779 -0.001709 -0.001709 -P 14.60994 14.60994 8.7837 0.00255 0.00255 0.000835 -P 14.60994 8.7837 14.60994 0.00255 0.000835 0.00255 -P 8.7837 14.60994 14.60994 0.000835 0.00255 0.00255 -P 14.66063 8.78833 2.90126 0.004119 0.001672 -0.004556 -P 14.66063 2.90126 8.78833 0.004119 -0.004556 0.001672 -P 8.78833 14.66063 2.90126 0.001672 0.004119 -0.004556 -P 8.78833 2.90126 14.66063 0.001672 -0.004556 0.004119 -P 2.90126 14.66063 8.78833 -0.004556 0.004119 0.001672 -P 2.90126 8.78833 14.66063 -0.004556 0.001672 0.004119 -P 8.78378 2.915 2.915 -0.000689 -0.004247 -0.004247 -P 2.915 8.78378 2.915 -0.004247 -0.000689 -0.004247 -P 2.915 2.915 8.78378 -0.004247 -0.004247 -0.000689 -P 0.00432 11.70812 8.77804 0.000327 0.000596 0.000397 -P 0.00432 8.77804 11.70812 0.000327 0.000397 0.000596 -P 11.70812 0.00432 8.77804 0.000596 0.000327 0.000397 -P 8.77804 0.00432 11.70812 0.000397 0.000327 0.000596 -P 11.70812 8.77804 0.00432 0.000596 0.000397 0.000327 -P 8.77804 11.70812 0.00432 0.000397 0.000596 0.000327 -P 17.56061 8.78334 5.85509 -0.000275 -0.00023 0.000204 -P 17.56061 5.85509 8.78334 -0.000275 0.000204 -0.00023 -P 8.78334 17.56061 5.85509 -0.00023 -0.000275 0.000204 -P 5.85509 17.56061 8.78334 0.000204 -0.000275 -0.00023 -P 8.78334 5.85509 17.56061 -0.00023 0.000204 -0.000275 -P 5.85509 8.78334 17.56061 0.000204 -0.00023 -0.000275 -P 14.63829 14.63829 14.63829 0.002541 0.002541 0.002541 -P 14.62794 14.62794 2.93359 -0.001578 -0.001578 0.00195 -P 14.62794 2.93359 14.62794 -0.001578 0.00195 -0.001578 -P 2.93359 14.62794 14.62794 0.00195 -0.001578 -0.001578 -P 14.6326 2.92494 2.92494 -0.00098 -0.000284 -0.000284 -P 2.92494 14.6326 2.92494 -0.000284 -0.00098 -0.000284 -P 2.92494 2.92494 14.6326 -0.000284 -0.000284 -0.00098 -P 2.92885 2.92885 2.92885 0.000419 0.000419 0.000419 -P 0.00022 14.63709 11.70822 0.002089 0.001279 -0.00045 -P 0.00022 11.70822 14.63709 0.002089 -0.00045 0.001279 -P 14.63709 0.00022 11.70822 0.001279 0.002089 -0.00045 -P 14.63709 11.70822 0.00022 0.001279 -0.00045 0.002089 -P 11.70822 0.00022 14.63709 -0.00045 0.002089 0.001279 -P 11.70822 14.63709 0.00022 -0.00045 0.001279 0.002089 -P 17.55424 14.63084 5.85558 -0.001634 -0.001183 0.00198 -P 14.63084 17.55424 5.85558 -0.001183 -0.001634 0.00198 -P 17.55424 5.85558 14.63084 -0.001634 0.00198 -0.001183 -P 14.63084 5.85558 17.55424 -0.001183 0.00198 -0.001634 -P 17.54772 11.70329 2.93795 0.000249 -0.000873 0.000462 -P 5.85558 17.55424 14.63084 0.00198 -0.001634 -0.001183 -P 5.85558 14.63084 17.55424 0.00198 -0.001183 -0.001634 -P 11.70329 17.54772 2.93795 -0.000873 0.000249 0.000462 -P 17.54772 2.93795 11.70329 0.000249 0.000462 -0.000873 -P 11.70329 2.93795 17.54772 -0.000873 0.000462 0.000249 -P 0.0018 5.85294 2.9237 -0.00145 0.001334 -0.001195 -P 2.93795 17.54772 11.70329 0.000462 0.000249 -0.000873 -P 0.0018 2.9237 5.85294 -0.00145 -0.001195 0.001334 -P 2.93795 11.70329 17.54772 0.000462 -0.000873 0.000249 -P 5.85294 0.0018 2.9237 0.001334 -0.00145 -0.001195 -P 2.9237 0.0018 5.85294 -0.001195 -0.00145 0.001334 -P 5.85294 2.9237 0.0018 0.001334 -0.001195 -0.00145 -P 2.9237 5.85294 0.0018 -0.001195 0.001334 -0.00145 -P 17.5471 17.5471 8.78891 2.0e-6 2.0e-6 -0.000391 -P 17.5471 8.78891 17.5471 2.0e-6 -0.000391 2.0e-6 -P 8.78891 17.5471 17.5471 -0.000391 2.0e-6 2.0e-6 -P 0.00118 0.00118 14.63257 0.000527 0.000527 -0.001356 -P 0.00118 14.63257 0.00118 0.000527 -0.001356 0.000527 -P 14.63257 0.00118 0.00118 -0.001356 0.000527 0.000527 -P 17.56009 17.56009 2.92725 -0.000794 -0.000794 0.000633 -P 17.56009 2.92725 17.56009 -0.000794 0.000633 -0.000794 -P 2.92725 17.56009 17.56009 0.000633 -0.000794 -0.000794 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75249328 stress="-9.0154 0.09378 0.09378 0.09378 -9.0154 0.09378 0.09378 0.09378 -9.0154" pbc="T T T" -In 8.86698 8.86698 8.86698 -0.004221 -0.004221 -0.004221 -In 10.33363 7.29543 7.29543 -0.00312 -0.001646 -0.001646 -In 7.29543 10.33363 7.29543 -0.001646 -0.00312 -0.001646 -In 7.29543 7.29543 10.33363 -0.001646 -0.001646 -0.00312 -In 13.11329 10.18245 7.34809 -0.001162 0.004932 0.003665 -In 13.11329 7.34809 10.18245 -0.001162 0.003665 0.004932 -In 10.18245 13.11329 7.34809 0.004932 -0.001162 0.003665 -In 10.18245 7.34809 13.11329 0.004932 0.003665 -0.001162 -In 7.34809 13.11329 10.18245 0.003665 -0.001162 0.004932 -In 7.34809 10.18245 13.11329 0.003665 0.004932 -0.001162 -In 10.24314 10.24314 4.38898 0.00144 0.00144 -0.001356 -In 10.24314 4.38898 10.24314 0.00144 -0.001356 0.00144 -In 4.38898 10.24314 10.24314 -0.001356 0.00144 0.00144 -In 7.32245 7.32245 4.4167 -0.001872 -0.001872 -0.004991 -In 7.32245 4.4167 7.32245 -0.001872 -0.004991 -0.001872 -In 4.4167 7.32245 7.32245 -0.004991 -0.001872 -0.001872 -In 13.17013 13.17013 10.29141 0.013321 0.013321 0.013326 -In 13.17013 10.29141 13.17013 0.013321 0.013326 0.013321 -In 10.29141 13.17013 13.17013 0.013326 0.013321 0.013321 -In 13.21339 7.31292 4.34605 -0.00096 0.003553 0.001571 -In 13.21339 4.34605 7.31292 -0.00096 0.001571 0.003553 -In 7.31292 13.21339 4.34605 0.003553 -0.00096 0.001571 -In 4.34605 13.21339 7.31292 0.001571 -0.00096 0.003553 -In 7.31292 4.34605 13.21339 0.003553 0.001571 -0.00096 -In 4.34605 7.31292 13.21339 0.001571 0.003553 -0.00096 -In 10.23693 4.38473 4.38473 0.003152 -0.004687 -0.004687 -In 4.38473 10.23693 4.38473 -0.004687 0.003152 -0.004687 -In 4.38473 4.38473 10.23693 -0.004687 -0.004687 0.003152 -In 16.11312 10.24482 10.24482 -0.002493 0.002785 0.002785 -In 10.24482 16.11312 10.24482 0.002785 -0.002493 0.002785 -In 10.24482 10.24482 16.11312 0.002785 0.002785 -0.002493 -In 16.10241 7.30615 7.30615 -0.004092 0.003828 0.003828 -In 13.16235 13.16235 4.39782 -0.002741 -0.002741 0.004075 -In 13.16235 4.39782 13.16235 -0.002741 0.004075 -0.002741 -In 7.30615 16.10241 7.30615 0.003828 -0.004092 0.003828 -In 7.30615 7.30615 16.10241 0.003828 0.003828 -0.004092 -In 4.39782 13.16235 13.16235 0.004075 -0.002741 -0.002741 -In 10.24253 7.3162 1.47178 0.002175 -8.4e-5 -0.002944 -In 7.3162 10.24253 1.47178 -8.4e-5 0.002175 -0.002944 -In 10.24253 1.47178 7.3162 0.002175 -0.002944 -8.4e-5 -In 7.3162 1.47178 10.24253 -8.4e-5 -0.002944 0.002175 -In 1.47178 10.24253 7.3162 -0.002944 0.002175 -8.4e-5 -In 1.47178 7.3162 10.24253 -0.002944 -8.4e-5 0.002175 -In 4.39406 4.39406 4.39406 0.002015 0.002015 0.002015 -In 16.0924 13.1642 7.31938 -0.001443 -0.001168 0.002601 -In 13.1642 16.0924 7.31938 -0.001168 -0.001443 0.002601 -In 16.0924 7.31938 13.1642 -0.001443 0.002601 -0.001168 -In 13.1642 7.31938 16.0924 -0.001168 0.002601 -0.001443 -In 7.31938 16.0924 13.1642 0.002601 -0.001443 -0.001168 -In 7.31938 13.1642 16.0924 0.002601 -0.001168 -0.001443 -In 16.07368 10.24588 4.41509 -0.001916 0.003015 0.003811 -In 16.07368 4.41509 10.24588 -0.001916 0.003811 0.003015 -In 10.24588 16.07368 4.41509 0.003015 -0.001916 0.003811 -In 10.24588 4.41509 16.07368 0.003015 0.003811 -0.001916 -In 4.41509 16.07368 10.24588 0.003811 -0.001916 0.003015 -In 4.41509 10.24588 16.07368 0.003811 0.003015 -0.001916 -In 13.17252 10.24671 1.46285 -0.00031 -0.000802 -0.002832 -In 10.24671 13.17252 1.46285 -0.000802 -0.00031 -0.002832 -In 13.17252 1.46285 10.24671 -0.00031 -0.002832 -0.000802 -In 10.24671 1.46285 13.17252 -0.000802 -0.002832 -0.00031 -In 1.46285 13.17252 10.24671 -0.002832 -0.00031 -0.000802 -In 1.46285 10.24671 13.17252 -0.002832 -0.000802 -0.00031 -In 7.31643 4.38978 1.46648 0.001477 -0.00045 -0.003249 -In 7.31643 1.46648 4.38978 0.001477 -0.003249 -0.00045 -In 4.38978 7.31643 1.46648 -0.00045 0.001477 -0.003249 -In 4.38978 1.46648 7.31643 -0.00045 -0.003249 0.001477 -In 1.46648 7.31643 4.38978 -0.003249 0.001477 -0.00045 -In 1.46648 4.38978 7.31643 -0.003249 -0.00045 0.001477 -In 16.11378 13.18434 13.18434 -0.000829 -0.001732 -0.001732 -In 13.18434 16.11378 13.18434 -0.001732 -0.000829 -0.001732 -In 13.18434 13.18434 16.11378 -0.001732 -0.001732 -0.000829 -In 16.10349 4.38566 4.38566 0.000331 -0.000179 -0.000179 -In 4.38566 16.10349 4.38566 -0.000179 0.000331 -0.000179 -In 4.38566 4.38566 16.10349 -0.000179 -0.000179 0.000331 -In 13.16919 4.38857 1.45883 -0.000121 0.00121 -0.002043 -In 13.16919 1.45883 4.38857 -0.000121 -0.002043 0.00121 -In 4.38857 13.16919 1.45883 0.00121 -0.000121 -0.002043 -In 1.45883 13.16919 4.38857 -0.002043 -0.000121 0.00121 -In 4.38857 1.45883 13.16919 0.00121 -0.002043 -0.000121 -In 1.45883 4.38857 13.16919 -0.002043 0.00121 -0.000121 -In 16.0815 16.0815 10.24674 0.000826 0.000826 -7.4e-5 -In 16.0815 10.24674 16.0815 0.000826 -7.4e-5 0.000826 -In 10.24674 16.0815 16.0815 -7.4e-5 0.000826 0.000826 -In 16.10939 7.31589 1.4501 0.001509 -0.001448 -0.005516 -In 16.10939 1.4501 7.31589 0.001509 -0.005516 -0.001448 -In 7.31589 16.10939 1.4501 -0.001448 0.001509 -0.005516 -In 1.4501 16.10939 7.31589 -0.005516 0.001509 -0.001448 -In 7.31589 1.4501 16.10939 -0.001448 -0.005516 0.001509 -In 1.4501 7.31589 16.10939 -0.005516 -0.001448 0.001509 -In 10.24611 1.45364 1.45364 0.002439 -0.003592 -0.003592 -In 1.45364 10.24611 1.45364 -0.003592 0.002439 -0.003592 -In 1.45364 1.45364 10.24611 -0.003592 -0.003592 0.002439 -In 16.09531 16.09531 4.38951 -0.001088 -0.001088 0.001999 -In 16.09531 4.38951 16.09531 -0.001088 0.001999 -0.001088 -In 16.098 13.16988 1.46798 -0.000399 -0.000521 0.001119 -In 4.38951 16.09531 16.09531 0.001999 -0.001088 -0.001088 -In 13.16988 16.098 1.46798 -0.000521 -0.000399 0.001119 -In 16.098 1.46798 13.16988 -0.000399 0.001119 -0.000521 -In 13.16988 1.46798 16.098 -0.000521 0.001119 -0.000399 -In 1.46798 16.098 13.16988 0.001119 -0.000399 -0.000521 -In 1.46798 13.16988 16.098 0.001119 -0.000521 -0.000399 -In 4.3881 1.46484 1.46484 0.001092 -0.001116 -0.001116 -In 1.46484 4.3881 1.46484 -0.001116 0.001092 -0.001116 -In 1.46484 1.46484 4.3881 -0.001116 -0.001116 0.001092 -In 16.10183 16.10183 16.10183 0.001542 0.001542 0.001542 -In 16.09803 1.46387 1.46387 -0.000437 -0.000629 -0.000629 -In 1.46387 16.09803 1.46387 -0.000629 -0.000437 -0.000629 -In 1.46387 1.46387 16.09803 -0.000629 -0.000629 -0.000437 -P 10.31422 10.31422 10.31422 0.008157 0.008157 0.008157 -P 11.60713 11.60713 8.97638 -0.003382 -0.003382 0.000348 -P 11.60713 8.97638 11.60713 -0.003382 0.000348 -0.003382 -P 8.97638 11.60713 11.60713 0.000348 -0.003382 -0.003382 -P 11.74751 8.75875 5.78571 0.000212 -0.012515 -0.003569 -P 11.74751 5.78571 8.75875 0.000212 -0.003569 -0.012515 -P 8.75875 11.74751 5.78571 -0.012515 0.000212 -0.003569 -P 8.75875 5.78571 11.74751 -0.012515 -0.003569 0.000212 -P 5.78571 11.74751 8.75875 -0.003569 0.000212 -0.012515 -P 5.78571 8.75875 11.74751 -0.003569 -0.012515 0.000212 -P 8.80512 5.85111 5.85111 0.008085 0.001636 0.001636 -P 5.85111 8.80512 5.85111 0.001636 0.008085 0.001636 -P 5.85111 5.85111 8.80512 0.001636 0.001636 0.008085 -P 14.64503 8.78264 8.78264 0.005533 -0.00111 -0.00111 -P 8.78264 14.64503 8.78264 -0.00111 0.005533 -0.00111 -P 8.78264 8.78264 14.64503 -0.00111 -0.00111 0.005533 -P 8.77805 8.77805 2.93119 -0.000167 -0.000167 -0.005324 -P 8.77805 2.93119 8.77805 -0.000167 -0.005324 -0.000167 -P 2.93119 8.77805 8.77805 -0.005324 -0.000167 -0.000167 -P 14.66127 11.71539 11.71539 0.005991 0.004634 0.004634 -P 11.71539 14.66127 11.71539 0.004634 0.005991 0.004634 -P 11.71539 11.71539 14.66127 0.004634 0.004634 0.005991 -P 14.58329 11.69701 5.9051 0.000732 -0.002628 -0.00285 -P 11.69701 14.58329 5.9051 -0.002628 0.000732 -0.00285 -P 14.58329 5.9051 11.69701 0.000732 -0.00285 -0.002628 -P 11.69701 5.9051 14.58329 -0.002628 -0.00285 0.000732 -P 5.9051 14.58329 11.69701 -0.00285 0.000732 -0.002628 -P 5.9051 11.69701 14.58329 -0.00285 -0.002628 0.000732 -P 14.63895 5.84556 5.84556 0.00608 -0.002675 -0.002675 -P 11.7069 11.7069 2.92258 0.002705 0.002705 -0.002297 -P 11.7069 2.92258 11.7069 0.002705 -0.002297 0.002705 -P 5.84556 14.63895 5.84556 -0.002675 0.00608 -0.002675 -P 5.84556 5.84556 14.63895 -0.002675 -0.002675 0.00608 -P 2.92258 11.7069 11.7069 -0.002297 0.002705 0.002705 -P 11.71043 5.84824 2.92417 0.001828 -0.001601 -0.004001 -P 11.71043 2.92417 5.84824 0.001828 -0.004001 -0.001601 -P 5.84824 11.71043 2.92417 -0.001601 0.001828 -0.004001 -P 2.92417 11.71043 5.84824 -0.004001 0.001828 -0.001601 -P 5.84824 2.92417 11.71043 -0.001601 -0.004001 0.001828 -P 2.92417 5.84824 11.71043 -0.004001 -0.001601 0.001828 -P 5.86127 5.86127 2.93332 -0.004602 -0.004602 -0.005106 -P 5.86127 2.93332 5.86127 -0.004602 -0.005106 -0.004602 -P 2.93332 5.86127 5.86127 -0.005106 -0.004602 -0.004602 -P 14.60993 14.60993 8.78392 0.005394 0.005394 -0.001865 -P 14.60993 8.78392 14.60993 0.005394 -0.001865 0.005394 -P 8.78392 14.60993 14.60993 -0.001865 0.005394 0.005394 -P 14.66091 8.78831 2.90105 0.003608 0.003149 -0.004988 -P 14.66091 2.90105 8.78831 0.003608 -0.004988 0.003149 -P 8.78831 14.66091 2.90105 0.003149 0.003608 -0.004988 -P 8.78831 2.90105 14.66091 0.003149 -0.004988 0.003608 -P 2.90105 14.66091 8.78831 -0.004988 0.003608 0.003149 -P 2.90105 8.78831 14.66091 -0.004988 0.003149 0.003608 -P 8.78398 2.91473 2.91473 -0.004029 -0.00386 -0.00386 -P 2.91473 8.78398 2.91473 -0.00386 -0.004029 -0.00386 -P 2.91473 2.91473 8.78398 -0.00386 -0.00386 -0.004029 -P 0.00432 11.70806 8.77805 0.001118 0.001846 0.000381 -P 0.00432 8.77805 11.70806 0.001118 0.000381 0.001846 -P 11.70806 0.00432 8.77805 0.001846 0.001118 0.000381 -P 8.77805 0.00432 11.70806 0.000381 0.001118 0.001846 -P 11.70806 8.77805 0.00432 0.001846 0.000381 0.001118 -P 8.77805 11.70806 0.00432 0.000381 0.001846 0.001118 -P 17.56052 8.78345 5.85521 0.000826 -0.001969 -0.001365 -P 17.56052 5.85521 8.78345 0.000826 -0.001365 -0.001969 -P 8.78345 17.56052 5.85521 -0.001969 0.000826 -0.001365 -P 5.85521 17.56052 8.78345 -0.001365 0.000826 -0.001969 -P 8.78345 5.85521 17.56052 -0.001969 -0.001365 0.000826 -P 5.85521 8.78345 17.56052 -0.001365 -0.001969 0.000826 -P 14.63843 14.63843 14.63843 0.003232 0.003232 0.003232 -P 14.62781 14.62781 2.93371 -0.001393 -0.001393 0.002346 -P 14.62781 2.93371 14.62781 -0.001393 0.002346 -0.001393 -P 2.93371 14.62781 14.62781 0.002346 -0.001393 -0.001393 -P 14.63244 2.92489 2.92489 0.000186 0.00012 0.00012 -P 2.92489 14.63244 2.92489 0.00012 0.000186 0.00012 -P 2.92489 2.92489 14.63244 0.00012 0.00012 0.000186 -P 2.92888 2.92888 2.92888 0.000823 0.000823 0.000823 -P 0.00032 14.63719 11.70816 0.003209 0.001152 0.000307 -P 0.00032 11.70816 14.63719 0.003209 0.000307 0.001152 -P 14.63719 0.00032 11.70816 0.001152 0.003209 0.000307 -P 14.63719 11.70816 0.00032 0.001152 0.000307 0.003209 -P 11.70816 0.00032 14.63719 0.000307 0.003209 0.001152 -P 11.70816 14.63719 0.00032 0.000307 0.001152 0.003209 -P 17.55411 14.63068 5.85573 -0.001624 -0.0004 0.001199 -P 14.63068 17.55411 5.85573 -0.0004 -0.001624 0.001199 -P 17.55411 5.85573 14.63068 -0.001624 0.001199 -0.0004 -P 14.63068 5.85573 17.55411 -0.0004 0.001199 -0.001624 -P 17.54773 11.70325 2.93799 0.000325 -0.000862 0.000541 -P 5.85573 17.55411 14.63068 0.001199 -0.001624 -0.0004 -P 5.85573 14.63068 17.55411 0.001199 -0.0004 -0.001624 -P 11.70325 17.54773 2.93799 -0.000862 0.000325 0.000541 -P 17.54773 2.93799 11.70325 0.000325 0.000541 -0.000862 -P 11.70325 2.93799 17.54773 -0.000862 0.000541 0.000325 -P 0.00163 5.85311 2.92363 -0.000481 -4.8e-5 -0.000839 -P 2.93799 17.54773 11.70325 0.000541 0.000325 -0.000862 -P 0.00163 2.92363 5.85311 -0.000481 -0.000839 -4.8e-5 -P 2.93799 11.70325 17.54773 0.000541 -0.000862 0.000325 -P 5.85311 0.00163 2.92363 -4.8e-5 -0.000481 -0.000839 -P 2.92363 0.00163 5.85311 -0.000839 -0.000481 -4.8e-5 -P 5.85311 2.92363 0.00163 -4.8e-5 -0.000839 -0.000481 -P 2.92363 5.85311 0.00163 -0.000839 -4.8e-5 -0.000481 -P 17.54713 17.54713 8.78891 -0.000231 -0.000231 -0.000891 -P 17.54713 8.78891 17.54713 -0.000231 -0.000891 -0.000231 -P 8.78891 17.54713 17.54713 -0.000891 -0.000231 -0.000231 -P 0.00119 0.00119 14.63242 0.000996 0.000996 -0.000405 -P 0.00119 14.63242 0.00119 0.000996 -0.000405 0.000996 -P 14.63242 0.00119 0.00119 -0.000405 0.000996 0.000996 -P 17.55997 17.55997 2.92726 -3.2e-5 -3.2e-5 0.000943 -P 17.55997 2.92726 17.55997 -3.2e-5 0.000943 -3.2e-5 -P 2.92726 17.55997 17.55997 0.000943 -3.2e-5 -3.2e-5 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75282468 stress="-9.01769 0.08891 0.08891 0.08891 -9.01769 0.08891 0.08891 0.08891 -9.01769" pbc="T T T" -In 8.86714 8.86714 8.86714 -0.003378 -0.003378 -0.003378 -In 10.33359 7.29517 7.29517 -0.003735 -0.001921 -0.001921 -In 7.29517 10.33359 7.29517 -0.001921 -0.003735 -0.001921 -In 7.29517 7.29517 10.33359 -0.001921 -0.001921 -0.003735 -In 13.11321 10.18288 7.34856 -0.003494 -7.3e-5 0.000283 -In 13.11321 7.34856 10.18288 -0.003494 0.000283 -7.3e-5 -In 10.18288 13.11321 7.34856 -7.3e-5 -0.003494 0.000283 -In 10.18288 7.34856 13.11321 -7.3e-5 0.000283 -0.003494 -In 7.34856 13.11321 10.18288 0.000283 -0.003494 -7.3e-5 -In 7.34856 10.18288 13.11321 0.000283 -7.3e-5 -0.003494 -In 10.24325 10.24325 4.38838 0.000336 0.000336 0.002673 -In 10.24325 4.38838 10.24325 0.000336 0.002673 0.000336 -In 4.38838 10.24325 10.24325 0.002673 0.000336 0.000336 -In 7.32227 7.32227 4.41576 -0.001518 -0.001518 0.00039 -In 7.32227 4.41576 7.32227 -0.001518 0.00039 -0.001518 -In 4.41576 7.32227 7.32227 0.00039 -0.001518 -0.001518 -In 13.17139 13.17139 10.29236 0.008103 0.008103 0.008513 -In 13.17139 10.29236 13.17139 0.008103 0.008513 0.008103 -In 10.29236 13.17139 13.17139 0.008513 0.008103 0.008103 -In 13.21396 7.31276 4.34557 -0.00078 0.003902 0.001497 -In 13.21396 4.34557 7.31276 -0.00078 0.001497 0.003902 -In 7.31276 13.21396 4.34557 0.003902 -0.00078 0.001497 -In 4.34557 13.21396 7.31276 0.001497 -0.00078 0.003902 -In 7.31276 4.34557 13.21396 0.003902 0.001497 -0.00078 -In 4.34557 7.31276 13.21396 0.001497 0.003902 -0.00078 -In 10.23748 4.38389 4.38389 -0.000728 -0.001249 -0.001249 -In 4.38389 10.23748 4.38389 -0.001249 -0.000728 -0.001249 -In 4.38389 4.38389 10.23748 -0.001249 -0.001249 -0.000728 -In 16.11291 10.24506 10.24506 0.000517 0.001634 0.001634 -In 10.24506 16.11291 10.24506 0.001634 0.000517 0.001634 -In 10.24506 10.24506 16.11291 0.001634 0.001634 0.000517 -In 16.10209 7.30637 7.30637 -0.00145 0.001991 0.001991 -In 13.16204 13.16204 4.39819 -0.001106 -0.001106 0.002392 -In 13.16204 4.39819 13.16204 -0.001106 0.002392 -0.001106 -In 7.30637 16.10209 7.30637 0.001991 -0.00145 0.001991 -In 7.30637 7.30637 16.10209 0.001991 0.001991 -0.00145 -In 4.39819 13.16204 13.16204 0.002392 -0.001106 -0.001106 -In 10.24271 7.31612 1.47157 0.001208 -0.000598 -0.003034 -In 7.31612 10.24271 1.47157 -0.000598 0.001208 -0.003034 -In 10.24271 1.47157 7.31612 0.001208 -0.003034 -0.000598 -In 7.31612 1.47157 10.24271 -0.000598 -0.003034 0.001208 -In 1.47157 10.24271 7.31612 -0.003034 0.001208 -0.000598 -In 1.47157 7.31612 10.24271 -0.003034 -0.000598 0.001208 -In 4.39429 4.39429 4.39429 -0.000284 -0.000284 -0.000284 -In 16.09215 13.16398 7.31953 6.1e-5 -0.000878 0.001977 -In 13.16398 16.09215 7.31953 -0.000878 6.1e-5 0.001977 -In 16.09215 7.31953 13.16398 6.1e-5 0.001977 -0.000878 -In 13.16398 7.31953 16.09215 -0.000878 0.001977 6.1e-5 -In 7.31953 16.09215 13.16398 0.001977 6.1e-5 -0.000878 -In 7.31953 13.16398 16.09215 0.001977 -0.000878 6.1e-5 -In 16.07355 10.24601 4.41533 -0.000188 0.001188 0.001835 -In 16.07355 4.41533 10.24601 -0.000188 0.001835 0.001188 -In 10.24601 16.07355 4.41533 0.001188 -0.000188 0.001835 -In 10.24601 4.41533 16.07355 0.001188 0.001835 -0.000188 -In 4.41533 16.07355 10.24601 0.001835 -0.000188 0.001188 -In 4.41533 10.24601 16.07355 0.001835 0.001188 -0.000188 -In 13.17248 10.24672 1.46279 0.001118 -0.001095 -0.002888 -In 10.24672 13.17248 1.46279 -0.001095 0.001118 -0.002888 -In 13.17248 1.46279 10.24672 0.001118 -0.002888 -0.001095 -In 10.24672 1.46279 13.17248 -0.001095 -0.002888 0.001118 -In 1.46279 13.17248 10.24672 -0.002888 0.001118 -0.001095 -In 1.46279 10.24672 13.17248 -0.002888 -0.001095 0.001118 -In 7.3165 4.38975 1.46628 0.001105 -0.002073 -0.003643 -In 7.3165 1.46628 4.38975 0.001105 -0.003643 -0.002073 -In 4.38975 7.3165 1.46628 -0.002073 0.001105 -0.003643 -In 4.38975 1.46628 7.3165 -0.002073 -0.003643 0.001105 -In 1.46628 7.3165 4.38975 -0.003643 0.001105 -0.002073 -In 1.46628 4.38975 7.3165 -0.003643 -0.002073 0.001105 -In 16.11394 13.1844 13.1844 0.001737 0.000899 0.000899 -In 13.1844 16.11394 13.1844 0.000899 0.001737 0.000899 -In 13.1844 13.1844 16.11394 0.000899 0.000899 0.001737 -In 16.10349 4.38562 4.38562 0.001903 -0.001525 -0.001525 -In 4.38562 16.10349 4.38562 -0.001525 0.001903 -0.001525 -In 4.38562 4.38562 16.10349 -0.001525 -0.001525 0.001903 -In 13.16921 4.38869 1.45864 0.000796 -0.000212 -0.00202 -In 13.16921 1.45864 4.38869 0.000796 -0.00202 -0.000212 -In 4.38869 13.16921 1.45864 -0.000212 0.000796 -0.00202 -In 1.45864 13.16921 4.38869 -0.00202 0.000796 -0.000212 -In 4.38869 1.45864 13.16921 -0.000212 -0.00202 0.000796 -In 1.45864 4.38869 13.16921 -0.00202 -0.000212 0.000796 -In 16.08167 16.08167 10.24683 0.001632 0.001632 0.00086 -In 16.08167 10.24683 16.08167 0.001632 0.00086 0.001632 -In 10.24683 16.08167 16.08167 0.00086 0.001632 0.001632 -In 16.10942 7.31578 1.44963 0.001757 -0.001417 -0.003606 -In 16.10942 1.44963 7.31578 0.001757 -0.003606 -0.001417 -In 7.31578 16.10942 1.44963 -0.001417 0.001757 -0.003606 -In 1.44963 16.10942 7.31578 -0.003606 0.001757 -0.001417 -In 7.31578 1.44963 16.10942 -0.001417 -0.003606 0.001757 -In 1.44963 7.31578 16.10942 -0.003606 -0.001417 0.001757 -In 10.24627 1.45336 1.45336 0.001667 -0.002814 -0.002814 -In 1.45336 10.24627 1.45336 -0.002814 0.001667 -0.002814 -In 1.45336 1.45336 10.24627 -0.002814 -0.002814 0.001667 -In 16.09516 16.09516 4.3897 -0.000849 -0.000849 0.001193 -In 16.09516 4.3897 16.09516 -0.000849 0.001193 -0.000849 -In 16.09797 13.16988 1.4682 0.000174 -6.0e-5 0.001579 -In 4.3897 16.09516 16.09516 0.001193 -0.000849 -0.000849 -In 13.16988 16.09797 1.4682 -6.0e-5 0.000174 0.001579 -In 16.09797 1.4682 13.16988 0.000174 0.001579 -6.0e-5 -In 13.16988 1.4682 16.09797 -6.0e-5 0.001579 0.000174 -In 1.4682 16.09797 13.16988 0.001579 0.000174 -6.0e-5 -In 1.4682 13.16988 16.09797 0.001579 -6.0e-5 0.000174 -In 4.38822 1.46475 1.46475 0.000291 -9.7e-5 -9.7e-5 -In 1.46475 4.38822 1.46475 -9.7e-5 0.000291 -9.7e-5 -In 1.46475 1.46475 4.38822 -9.7e-5 -9.7e-5 0.000291 -In 16.10207 16.10207 16.10207 0.00207 0.00207 0.00207 -In 16.09799 1.46382 1.46382 -0.00031 -0.000101 -0.000101 -In 1.46382 16.09799 1.46382 -0.000101 -0.00031 -0.000101 -In 1.46382 1.46382 16.09799 -0.000101 -0.000101 -0.00031 -P 10.31485 10.31485 10.31485 0.004796 0.004796 0.004796 -P 11.6078 11.6078 8.97681 -0.001936 -0.001936 0.004353 -P 11.6078 8.97681 11.6078 -0.001936 0.004353 -0.001936 -P 8.97681 11.6078 11.6078 0.004353 -0.001936 -0.001936 -P 11.74789 8.75831 5.78528 -0.000887 -0.007031 -0.000837 -P 11.74789 5.78528 8.75831 -0.000887 -0.000837 -0.007031 -P 8.75831 11.74789 5.78528 -0.007031 -0.000887 -0.000837 -P 8.75831 5.78528 11.74789 -0.007031 -0.000837 -0.000887 -P 5.78528 11.74789 8.75831 -0.000837 -0.000887 -0.007031 -P 5.78528 8.75831 11.74789 -0.000837 -0.007031 -0.000887 -P 8.80521 5.85051 5.85051 0.006265 0.001411 0.001411 -P 5.85051 8.80521 5.85051 0.001411 0.006265 0.001411 -P 5.85051 5.85051 8.80521 0.001411 0.001411 0.006265 -P 14.64524 8.7827 8.7827 0.002409 0.000814 0.000814 -P 8.7827 14.64524 8.7827 0.000814 0.002409 0.000814 -P 8.7827 8.7827 14.64524 0.000814 0.000814 0.002409 -P 8.77803 8.77803 2.93051 0.000538 0.000538 -0.003102 -P 8.77803 2.93051 8.77803 0.000538 -0.003102 0.000538 -P 2.93051 8.77803 8.77803 -0.003102 0.000538 0.000538 -P 14.66151 11.71578 11.71578 0.007458 0.0037 0.0037 -P 11.71578 14.66151 11.71578 0.0037 0.007458 0.0037 -P 11.71578 11.71578 14.66151 0.0037 0.0037 0.007458 -P 14.58323 11.69677 5.90514 4.1e-5 -0.000694 -0.001534 -P 11.69677 14.58323 5.90514 -0.000694 4.1e-5 -0.001534 -P 14.58323 5.90514 11.69677 4.1e-5 -0.001534 -0.000694 -P 11.69677 5.90514 14.58323 -0.000694 -0.001534 4.1e-5 -P 5.90514 14.58323 11.69677 -0.001534 4.1e-5 -0.000694 -P 5.90514 11.69677 14.58323 -0.001534 -0.000694 4.1e-5 -P 14.63933 5.84537 5.84537 0.004072 -0.00106 -0.00106 -P 11.70709 11.70709 2.92222 0.001717 0.001717 -0.00087 -P 11.70709 2.92222 11.70709 0.001717 -0.00087 0.001717 -P 5.84537 14.63933 5.84537 -0.00106 0.004072 -0.00106 -P 5.84537 5.84537 14.63933 -0.00106 -0.00106 0.004072 -P 2.92222 11.70709 11.70709 -0.00087 0.001717 0.001717 -P 11.71059 5.84812 2.92387 0.002172 -0.000341 -0.003173 -P 11.71059 2.92387 5.84812 0.002172 -0.003173 -0.000341 -P 5.84812 11.71059 2.92387 -0.000341 0.002172 -0.003173 -P 2.92387 11.71059 5.84812 -0.003173 0.002172 -0.000341 -P 5.84812 2.92387 11.71059 -0.000341 -0.003173 0.002172 -P 2.92387 5.84812 11.71059 -0.003173 -0.000341 0.002172 -P 5.86099 5.86099 2.93272 -0.003805 -0.003805 -0.00344 -P 5.86099 2.93272 5.86099 -0.003805 -0.00344 -0.003805 -P 2.93272 5.86099 5.86099 -0.00344 -0.003805 -0.003805 -P 14.61032 14.61032 8.78393 0.0049 0.0049 -0.001987 -P 14.61032 8.78393 14.61032 0.0049 -0.001987 0.0049 -P 8.78393 14.61032 14.61032 -0.001987 0.0049 0.0049 -P 14.66137 8.78854 2.90053 0.001895 0.002032 -0.002505 -P 14.66137 2.90053 8.78854 0.001895 -0.002505 0.002032 -P 8.78854 14.66137 2.90053 0.002032 0.001895 -0.002505 -P 8.78854 2.90053 14.66137 0.002032 -0.002505 0.001895 -P 2.90053 14.66137 8.78854 -0.002505 0.001895 0.002032 -P 2.90053 8.78854 14.66137 -0.002505 0.002032 0.001895 -P 8.78382 2.91427 2.91427 -0.003037 -0.003001 -0.003001 -P 2.91427 8.78382 2.91427 -0.003001 -0.003037 -0.003001 -P 2.91427 2.91427 8.78382 -0.003001 -0.003001 -0.003037 -P 0.0044 11.70816 8.77808 -0.001308 0.001112 0.001351 -P 0.0044 8.77808 11.70816 -0.001308 0.001351 0.001112 -P 11.70816 0.0044 8.77808 0.001112 -0.001308 0.001351 -P 8.77808 0.0044 11.70816 0.001351 -0.001308 0.001112 -P 11.70816 8.77808 0.0044 0.001112 0.001351 -0.001308 -P 8.77808 11.70816 0.0044 0.001351 0.001112 -0.001308 -P 17.56052 8.78338 5.85518 -0.000953 -0.000923 -0.000299 -P 17.56052 5.85518 8.78338 -0.000953 -0.000299 -0.000923 -P 8.78338 17.56052 5.85518 -0.000923 -0.000953 -0.000299 -P 5.85518 17.56052 8.78338 -0.000299 -0.000953 -0.000923 -P 8.78338 5.85518 17.56052 -0.000923 -0.000299 -0.000953 -P 5.85518 8.78338 17.56052 -0.000299 -0.000923 -0.000953 -P 14.63877 14.63877 14.63877 0.001239 0.001239 0.001239 -P 14.62763 14.62763 2.93397 -0.001514 -0.001514 0.0027 -P 14.62763 2.93397 14.62763 -0.001514 0.0027 -0.001514 -P 2.93397 14.62763 14.62763 0.0027 -0.001514 -0.001514 -P 14.63235 2.92487 2.92487 0.00017 9.0e-5 9.0e-5 -P 2.92487 14.63235 2.92487 9.0e-5 0.00017 9.0e-5 -P 2.92487 2.92487 14.63235 9.0e-5 9.0e-5 0.00017 -P 2.92895 2.92895 2.92895 0.000542 0.000542 0.000542 -P 0.00062 14.63735 11.70814 0.000662 0.000238 0.000913 -P 0.00062 11.70814 14.63735 0.000662 0.000913 0.000238 -P 14.63735 0.00062 11.70814 0.000238 0.000662 0.000913 -P 14.63735 11.70814 0.00062 0.000238 0.000913 0.000662 -P 11.70814 0.00062 14.63735 0.000913 0.000662 0.000238 -P 11.70814 14.63735 0.00062 0.000913 0.000238 0.000662 -P 17.55391 14.63055 5.85591 -0.002539 -0.000871 0.000537 -P 14.63055 17.55391 5.85591 -0.000871 -0.002539 0.000537 -P 17.55391 5.85591 14.63055 -0.002539 0.000537 -0.000871 -P 14.63055 5.85591 17.55391 -0.000871 0.000537 -0.002539 -P 17.54777 11.70317 2.93806 -0.000696 -5.8e-5 0.000925 -P 5.85591 17.55391 14.63055 0.000537 -0.002539 -0.000871 -P 5.85591 14.63055 17.55391 0.000537 -0.000871 -0.002539 -P 11.70317 17.54777 2.93806 -5.8e-5 -0.000696 0.000925 -P 17.54777 2.93806 11.70317 -0.000696 0.000925 -5.8e-5 -P 11.70317 2.93806 17.54777 -5.8e-5 0.000925 -0.000696 -P 0.00149 5.85322 2.92352 -0.000607 -0.000729 -0.001018 -P 2.93806 17.54777 11.70317 0.000925 -0.000696 -5.8e-5 -P 0.00149 2.92352 5.85322 -0.000607 -0.001018 -0.000729 -P 2.93806 11.70317 17.54777 0.000925 -5.8e-5 -0.000696 -P 5.85322 0.00149 2.92352 -0.000729 -0.000607 -0.001018 -P 2.92352 0.00149 5.85322 -0.001018 -0.000607 -0.000729 -P 5.85322 2.92352 0.00149 -0.000729 -0.001018 -0.000607 -P 2.92352 5.85322 0.00149 -0.001018 -0.000729 -0.000607 -P 17.54714 17.54714 8.78884 -0.000878 -0.000878 0.000187 -P 17.54714 8.78884 17.54714 -0.000878 0.000187 -0.000878 -P 8.78884 17.54714 17.54714 0.000187 -0.000878 -0.000878 -P 0.00127 0.00127 14.63228 0.000509 0.000509 -0.000383 -P 0.00127 14.63228 0.00127 0.000509 -0.000383 0.000509 -P 14.63228 0.00127 0.00127 -0.000383 0.000509 0.000509 -P 17.55989 17.55989 2.92734 -0.000435 -0.000435 0.000789 -P 17.55989 2.92734 17.55989 -0.000435 0.000789 -0.000435 -P 2.92734 17.55989 17.55989 0.000789 -0.000435 -0.000435 -216 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1042.75291859 stress="-9.01868 0.08347 0.08347 0.08347 -9.01868 0.08347 0.08347 0.08347 -9.01868" pbc="T T T" -In 8.86733 8.86733 8.86733 -0.002305 -0.002305 -0.002305 -In 10.33354 7.29484 7.29484 -0.004208 -0.002226 -0.002226 -In 7.29484 10.33354 7.29484 -0.002226 -0.004208 -0.002226 -In 7.29484 7.29484 10.33354 -0.002226 -0.002226 -0.004208 -In 13.11312 10.18338 7.34911 -0.006144 -0.006193 -0.003677 -In 13.11312 7.34911 10.18338 -0.006144 -0.003677 -0.006193 -In 10.18338 13.11312 7.34911 -0.006193 -0.006144 -0.003677 -In 10.18338 7.34911 13.11312 -0.006193 -0.003677 -0.006144 -In 7.34911 13.11312 10.18338 -0.003677 -0.006144 -0.006193 -In 7.34911 10.18338 13.11312 -0.003677 -0.006193 -0.006144 -In 10.24339 10.24339 4.38766 -0.001092 -0.001092 0.007385 -In 10.24339 4.38766 10.24339 -0.001092 0.007385 -0.001092 -In 4.38766 10.24339 10.24339 0.007385 -0.001092 -0.001092 -In 7.32204 7.32204 4.41464 -0.001065 -0.001065 0.00668 -In 7.32204 4.41464 7.32204 -0.001065 0.00668 -0.001065 -In 4.41464 7.32204 7.32204 0.00668 -0.001065 -0.001065 -In 13.1729 13.1729 10.29349 0.001952 0.001952 0.002469 -In 13.1729 10.29349 13.1729 0.001952 0.002469 0.001952 -In 10.29349 13.1729 13.1729 0.002469 0.001952 0.001952 -In 13.21464 7.31258 4.34499 -0.000738 0.004376 0.001575 -In 13.21464 4.34499 7.31258 -0.000738 0.001575 0.004376 -In 7.31258 13.21464 4.34499 0.004376 -0.000738 0.001575 -In 4.34499 13.21464 7.31258 0.001575 -0.000738 0.004376 -In 7.31258 4.34499 13.21464 0.004376 0.001575 -0.000738 -In 4.34499 7.31258 13.21464 0.001575 0.004376 -0.000738 -In 10.23814 4.38289 4.38289 -0.005069 0.002355 0.002355 -In 4.38289 10.23814 4.38289 0.002355 -0.005069 0.002355 -In 4.38289 4.38289 10.23814 0.002355 0.002355 -0.005069 -In 16.11266 10.24536 10.24536 0.004093 0.000339 0.000339 -In 10.24536 16.11266 10.24536 0.000339 0.004093 0.000339 -In 10.24536 10.24536 16.11266 0.000339 0.000339 0.004093 -In 16.10171 7.30665 7.30665 0.002008 -0.000599 -0.000599 -In 13.16167 13.16167 4.39864 0.000769 0.000769 0.000381 -In 13.16167 4.39864 13.16167 0.000769 0.000381 0.000769 -In 7.30665 16.10171 7.30665 -0.000599 0.002008 -0.000599 -In 7.30665 7.30665 16.10171 -0.000599 -0.000599 0.002008 -In 4.39864 13.16167 13.16167 0.000381 0.000769 0.000769 -In 10.24293 7.31602 1.47132 -3.7e-5 -0.00133 -0.00296 -In 7.31602 10.24293 1.47132 -0.00133 -3.7e-5 -0.00296 -In 10.24293 1.47132 7.31602 -3.7e-5 -0.00296 -0.00133 -In 7.31602 1.47132 10.24293 -0.00133 -0.00296 -3.7e-5 -In 1.47132 10.24293 7.31602 -0.00296 -3.7e-5 -0.00133 -In 1.47132 7.31602 10.24293 -0.00296 -0.00133 -3.7e-5 -In 4.39457 4.39457 4.39457 -0.002873 -0.002873 -0.002873 -In 16.09184 13.16372 7.31971 0.001961 -0.000473 0.001025 -In 13.16372 16.09184 7.31971 -0.000473 0.001961 0.001025 -In 16.09184 7.31971 13.16372 0.001961 0.001025 -0.000473 -In 13.16372 7.31971 16.09184 -0.000473 0.001025 0.001961 -In 7.31971 16.09184 13.16372 0.001025 0.001961 -0.000473 -In 7.31971 13.16372 16.09184 0.001025 -0.000473 0.001961 -In 16.07339 10.24617 4.41562 0.002 -0.001234 -0.000706 -In 16.07339 4.41562 10.24617 0.002 -0.000706 -0.001234 -In 10.24617 16.07339 4.41562 -0.001234 0.002 -0.000706 -In 10.24617 4.41562 16.07339 -0.001234 -0.000706 0.002 -In 4.41562 16.07339 10.24617 -0.000706 0.002 -0.001234 -In 4.41562 10.24617 16.07339 -0.000706 -0.001234 0.002 -In 13.17244 10.24672 1.46271 0.002761 -0.001391 -0.002808 -In 10.24672 13.17244 1.46271 -0.001391 0.002761 -0.002808 -In 13.17244 1.46271 10.24672 0.002761 -0.002808 -0.001391 -In 10.24672 1.46271 13.17244 -0.001391 -0.002808 0.002761 -In 1.46271 13.17244 10.24672 -0.002808 0.002761 -0.001391 -In 1.46271 10.24672 13.17244 -0.002808 -0.001391 0.002761 -In 7.31658 4.38972 1.46604 0.000614 -0.003998 -0.00419 -In 7.31658 1.46604 4.38972 0.000614 -0.00419 -0.003998 -In 4.38972 7.31658 1.46604 -0.003998 0.000614 -0.00419 -In 4.38972 1.46604 7.31658 -0.003998 -0.00419 0.000614 -In 1.46604 7.31658 4.38972 -0.00419 0.000614 -0.003998 -In 1.46604 4.38972 7.31658 -0.00419 -0.003998 0.000614 -In 16.11412 13.18447 13.18447 0.005157 0.004277 0.004277 -In 13.18447 16.11412 13.18447 0.004277 0.005157 0.004277 -In 13.18447 13.18447 16.11412 0.004277 0.004277 0.005157 -In 16.10349 4.38556 4.38556 0.003793 -0.00307 -0.00307 -In 4.38556 16.10349 4.38556 -0.00307 0.003793 -0.00307 -In 4.38556 4.38556 16.10349 -0.00307 -0.00307 0.003793 -In 13.16925 4.38884 1.45841 0.001956 -0.00199 -0.001917 -In 13.16925 1.45841 4.38884 0.001956 -0.001917 -0.00199 -In 4.38884 13.16925 1.45841 -0.00199 0.001956 -0.001917 -In 1.45841 13.16925 4.38884 -0.001917 0.001956 -0.00199 -In 4.38884 1.45841 13.16925 -0.00199 -0.001917 0.001956 -In 1.45841 4.38884 13.16925 -0.001917 -0.00199 0.001956 -In 16.08188 16.08188 10.24693 0.002801 0.002801 0.002088 -In 16.08188 10.24693 16.08188 0.002801 0.002088 0.002801 -In 10.24693 16.08188 16.08188 0.002088 0.002801 0.002801 -In 16.10946 7.31565 1.44907 0.001891 -0.001369 -0.001243 -In 16.10946 1.44907 7.31565 0.001891 -0.001243 -0.001369 -In 7.31565 16.10946 1.44907 -0.001369 0.001891 -0.001243 -In 1.44907 16.10946 7.31565 -0.001243 0.001891 -0.001369 -In 7.31565 1.44907 16.10946 -0.001369 -0.001243 0.001891 -In 1.44907 7.31565 16.10946 -0.001243 -0.001369 0.001891 -In 10.24646 1.45303 1.45303 0.000663 -0.001787 -0.001787 -In 1.45303 10.24646 1.45303 -0.001787 0.000663 -0.001787 -In 1.45303 1.45303 10.24646 -0.001787 -0.001787 0.000663 -In 16.09498 16.09498 4.38992 -0.000413 -0.000413 -1.0e-5 -In 16.09498 4.38992 16.09498 -0.000413 -1.0e-5 -0.000413 -In 16.09794 13.16988 1.46846 0.000899 0.000538 0.002067 -In 4.38992 16.09498 16.09498 -1.0e-5 -0.000413 -0.000413 -In 13.16988 16.09794 1.46846 0.000538 0.000899 0.002067 -In 16.09794 1.46846 13.16988 0.000899 0.002067 0.000538 -In 13.16988 1.46846 16.09794 0.000538 0.002067 0.000899 -In 1.46846 16.09794 13.16988 0.002067 0.000899 0.000538 -In 1.46846 13.16988 16.09794 0.002067 0.000538 0.000899 -In 4.38835 1.46465 1.46465 -0.000654 0.001128 0.001128 -In 1.46465 4.38835 1.46465 0.001128 -0.000654 0.001128 -In 1.46465 1.46465 4.38835 0.001128 0.001128 -0.000654 -In 16.10236 16.10236 16.10236 0.002497 0.002497 0.002497 -In 16.09793 1.46375 1.46375 0.000196 0.00081 0.00081 -In 1.46375 16.09793 1.46375 0.00081 0.000196 0.00081 -In 1.46375 1.46375 16.09793 0.00081 0.00081 0.000196 -P 10.31559 10.31559 10.31559 0.000743 0.000743 0.000743 -P 11.60861 11.60861 8.97733 -0.000289 -0.000289 0.00911 -P 11.60861 8.97733 11.60861 -0.000289 0.00911 -0.000289 -P 8.97733 11.60861 11.60861 0.00911 -0.000289 -0.000289 -P 11.74835 8.75777 5.78477 -0.002258 -0.00054 0.002445 -P 11.74835 5.78477 8.75777 -0.002258 0.002445 -0.00054 -P 8.75777 11.74835 5.78477 -0.00054 -0.002258 0.002445 -P 8.75777 5.78477 11.74835 -0.00054 0.002445 -0.002258 -P 5.78477 11.74835 8.75777 0.002445 -0.002258 -0.00054 -P 5.78477 8.75777 11.74835 0.002445 -0.00054 -0.002258 -P 8.80531 5.84978 5.84978 0.004104 0.001247 0.001247 -P 5.84978 8.80531 5.84978 0.001247 0.004104 0.001247 -P 5.84978 5.84978 8.80531 0.001247 0.001247 0.004104 -P 14.64549 8.78279 8.78279 -0.001317 0.003078 0.003078 -P 8.78279 14.64549 8.78279 0.003078 -0.001317 0.003078 -P 8.78279 8.78279 14.64549 0.003078 0.003078 -0.001317 -P 8.778 8.778 2.9297 0.001371 0.001371 -0.000367 -P 8.778 2.9297 8.778 0.001371 -0.000367 0.001371 -P 2.9297 8.778 8.778 -0.000367 0.001371 0.001371 -P 14.66179 11.71623 11.71623 0.009226 0.002548 0.002548 -P 11.71623 14.66179 11.71623 0.002548 0.009226 0.002548 -P 11.71623 11.71623 14.66179 0.002548 0.002548 0.009226 -P 14.58315 11.69648 5.90519 -0.000769 0.001629 -3.0e-5 -P 11.69648 14.58315 5.90519 0.001629 -0.000769 -3.0e-5 -P 14.58315 5.90519 11.69648 -0.000769 -3.0e-5 0.001629 -P 11.69648 5.90519 14.58315 0.001629 -3.0e-5 -0.000769 -P 5.90519 14.58315 11.69648 -3.0e-5 -0.000769 0.001629 -P 5.90519 11.69648 14.58315 -3.0e-5 0.001629 -0.000769 -P 14.63978 5.84514 5.84514 0.00166 0.00089 0.00089 -P 11.70731 11.70731 2.92179 0.000525 0.000525 0.00089 -P 11.70731 2.92179 11.70731 0.000525 0.00089 0.000525 -P 5.84514 14.63978 5.84514 0.00089 0.00166 0.00089 -P 5.84514 5.84514 14.63978 0.00089 0.00089 0.00166 -P 2.92179 11.70731 11.70731 0.00089 0.000525 0.000525 -P 11.71078 5.84799 2.9235 0.002539 0.001161 -0.002174 -P 11.71078 2.9235 5.84799 0.002539 -0.002174 0.001161 -P 5.84799 11.71078 2.9235 0.001161 0.002539 -0.002174 -P 2.9235 11.71078 5.84799 -0.002174 0.002539 0.001161 -P 5.84799 2.9235 11.71078 0.001161 -0.002174 0.002539 -P 2.9235 5.84799 11.71078 -0.002174 0.001161 0.002539 -P 5.86066 5.86066 2.93199 -0.002868 -0.002868 -0.001389 -P 5.86066 2.93199 5.86066 -0.002868 -0.001389 -0.002868 -P 2.93199 5.86066 5.86066 -0.001389 -0.002868 -0.002868 -P 14.61079 14.61079 8.78395 0.004305 0.004305 -0.002199 -P 14.61079 8.78395 14.61079 0.004305 -0.002199 0.004305 -P 8.78395 14.61079 14.61079 -0.002199 0.004305 0.004305 -P 14.66192 8.78881 2.89992 -0.000201 0.000708 0.000491 -P 14.66192 2.89992 8.78881 -0.000201 0.000491 0.000708 -P 8.78881 14.66192 2.89992 0.000708 -0.000201 0.000491 -P 8.78881 2.89992 14.66192 0.000708 0.000491 -0.000201 -P 2.89992 14.66192 8.78881 0.000491 -0.000201 0.000708 -P 2.89992 8.78881 14.66192 0.000491 0.000708 -0.000201 -P 8.78362 2.91372 2.91372 -0.00188 -0.001934 -0.001934 -P 2.91372 8.78362 2.91372 -0.001934 -0.00188 -0.001934 -P 2.91372 2.91372 8.78362 -0.001934 -0.001934 -0.00188 -P 0.0045 11.70828 8.77812 -0.004218 0.000234 0.0025 -P 0.0045 8.77812 11.70828 -0.004218 0.0025 0.000234 -P 11.70828 0.0045 8.77812 0.000234 -0.004218 0.0025 -P 8.77812 0.0045 11.70828 0.0025 -0.004218 0.000234 -P 11.70828 8.77812 0.0045 0.000234 0.0025 -0.004218 -P 8.77812 11.70828 0.0045 0.0025 0.000234 -0.004218 -P 17.56052 8.78329 5.85515 -0.003078 0.0003 0.000963 -P 17.56052 5.85515 8.78329 -0.003078 0.000963 0.0003 -P 8.78329 17.56052 5.85515 0.0003 -0.003078 0.000963 -P 5.85515 17.56052 8.78329 0.000963 -0.003078 0.0003 -P 8.78329 5.85515 17.56052 0.0003 0.000963 -0.003078 -P 5.85515 8.78329 17.56052 0.000963 0.0003 -0.003078 -P 14.63917 14.63917 14.63917 -0.001192 -0.001192 -0.001192 -P 14.6274 14.6274 2.93427 -0.001646 -0.001646 0.003097 -P 14.6274 2.93427 14.6274 -0.001646 0.003097 -0.001646 -P 2.93427 14.6274 14.6274 0.003097 -0.001646 -0.001646 -P 14.63224 2.92484 2.92484 0.000174 4.8e-5 4.8e-5 -P 2.92484 14.63224 2.92484 4.8e-5 0.000174 4.8e-5 -P 2.92484 2.92484 14.63224 4.8e-5 4.8e-5 0.000174 -P 2.92904 2.92904 2.92904 0.000192 0.000192 0.000192 -P 0.00099 14.63753 11.70812 -0.002418 -0.00089 0.001638 -P 0.00099 11.70812 14.63753 -0.002418 0.001638 -0.00089 -P 14.63753 0.00099 11.70812 -0.00089 -0.002418 0.001638 -P 14.63753 11.70812 0.00099 -0.00089 0.001638 -0.002418 -P 11.70812 0.00099 14.63753 0.001638 -0.002418 -0.00089 -P 11.70812 14.63753 0.00099 0.001638 -0.00089 -0.002418 -P 17.55366 14.63039 5.85613 -0.003629 -0.001423 -0.000272 -P 14.63039 17.55366 5.85613 -0.001423 -0.003629 -0.000272 -P 17.55366 5.85613 14.63039 -0.003629 -0.000272 -0.001423 -P 14.63039 5.85613 17.55366 -0.001423 -0.000272 -0.003629 -P 17.54781 11.70306 2.93815 -0.001933 0.000905 0.001366 -P 5.85613 17.55366 14.63039 -0.000272 -0.003629 -0.001423 -P 5.85613 14.63039 17.55366 -0.000272 -0.001423 -0.003629 -P 11.70306 17.54781 2.93815 0.000905 -0.001933 0.001366 -P 17.54781 2.93815 11.70306 -0.001933 0.001366 0.000905 -P 11.70306 2.93815 17.54781 0.000905 0.001366 -0.001933 -P 0.00132 5.85335 2.92338 -0.000728 -0.001578 -0.001225 -P 2.93815 17.54781 11.70306 0.001366 -0.001933 0.000905 -P 0.00132 2.92338 5.85335 -0.000728 -0.001225 -0.001578 -P 2.93815 11.70306 17.54781 0.001366 0.000905 -0.001933 -P 5.85335 0.00132 2.92338 -0.001578 -0.000728 -0.001225 -P 2.92338 0.00132 5.85335 -0.001225 -0.000728 -0.001578 -P 5.85335 2.92338 0.00132 -0.001578 -0.001225 -0.000728 -P 2.92338 5.85335 0.00132 -0.001225 -0.001578 -0.000728 -P 17.54714 17.54714 8.78876 -0.001674 -0.001674 0.00146 -P 17.54714 8.78876 17.54714 -0.001674 0.00146 -0.001674 -P 8.78876 17.54714 17.54714 0.00146 -0.001674 -0.001674 -P 0.00136 0.00136 14.63213 -8.9e-5 -8.9e-5 -0.000347 -P 0.00136 14.63213 0.00136 -8.9e-5 -0.000347 -8.9e-5 -P 14.63213 0.00136 0.00136 -0.000347 -8.9e-5 -8.9e-5 -P 17.55979 17.55979 2.92744 -0.000902 -0.000902 0.000598 -P 17.55979 2.92744 17.55979 -0.000902 0.000598 -0.000902 -P 2.92744 17.55979 17.55979 0.000598 -0.000902 -0.000902 diff --git a/examples/PACKAGES/pod/InP/XYZ/iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/iIn.xyz deleted file mode 100644 index 692de568d0..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/iIn.xyz +++ /dev/null @@ -1,8979 +0,0 @@ -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.36820895 stress="-4.90259 0.0 0.0 0.0 -4.90259 0.0 0.0 0.0 -1.42338" pbc="T T T" -In 8.78064 8.78064 10.0225 -0.0 -0.0 1.117175 -In 8.78064 8.78064 7.53878 -0.0 -0.0 -1.117175 -In 11.6652 11.6652 8.78513 -0.002091 -0.002091 0.022105 -In 11.86655 8.74181 11.9047 -0.025555 -0.01745 -0.004734 -In 8.74181 11.86655 11.9047 -0.01745 -0.025555 -0.004734 -In 11.86655 8.81947 5.65657 -0.025555 0.01745 0.004734 -In 11.6652 5.89607 8.77614 -0.002091 0.002091 -0.022105 -In 8.81947 11.86655 5.65657 0.01745 -0.025555 0.004734 -In 8.81947 5.69472 11.9047 0.01745 0.025555 -0.004734 -In 5.89607 11.6652 8.77614 0.002091 -0.002091 -0.022105 -In 5.69472 8.81947 11.9047 0.025555 0.01745 -0.004734 -In 8.74181 5.69472 5.65657 -0.01745 0.025555 0.004734 -In 5.69472 8.74181 5.65657 0.025555 -0.01745 0.004734 -In 5.89607 5.89607 8.78513 0.002091 0.002091 0.022105 -In 14.63888 8.78064 8.78064 -0.006462 -0.0 -0.0 -In 8.78064 14.63888 8.78064 -0.0 -0.006462 -0.0 -In 8.78064 8.78064 14.66871 -0.0 -0.0 -0.008272 -In 8.78064 8.78064 2.89257 -0.0 -0.0 0.008272 -In 8.78064 2.92239 8.78064 -0.0 0.006462 -0.0 -In 2.92239 8.78064 8.78064 0.006462 -0.0 -0.0 -In 14.64071 11.71412 11.70414 -0.006454 0.001346 -0.002939 -In 11.71412 14.64071 11.70414 0.001346 -0.006454 -0.002939 -In 11.72 11.72 14.66859 0.000378 0.000378 -0.001017 -In 14.63025 11.71707 5.86179 -0.005249 -0.014299 0.003918 -In 11.71707 14.63025 5.86179 -0.014299 -0.005249 0.003918 -In 14.63025 5.8442 11.69949 -0.005249 0.014299 -0.003918 -In 11.73584 5.82543 14.68347 -0.009843 0.009843 -0.006962 -In 5.8442 14.63025 11.69949 0.014299 -0.005249 -0.003918 -In 5.82543 11.73584 14.68347 0.009843 -0.009843 -0.006962 -In 14.64071 5.84715 5.85714 -0.006454 -0.001346 0.002939 -In 11.73584 11.73584 2.8778 -0.009843 -0.009843 0.006962 -In 11.71707 2.93103 11.69949 -0.014299 0.005249 -0.003918 -In 5.84715 14.64071 5.85714 -0.001346 -0.006454 0.002939 -In 5.84127 5.84127 14.66859 -0.000378 -0.000378 -0.001017 -In 2.93103 11.71707 11.69949 0.005249 -0.014299 -0.003918 -In 11.72 5.84127 2.89269 0.000378 -0.000378 0.001017 -In 11.71412 2.92057 5.85714 0.001346 0.006454 0.002939 -In 5.84127 11.72 2.89269 -0.000378 0.000378 0.001017 -In 2.92057 11.71412 5.85714 0.006454 0.001346 0.002939 -In 5.84715 2.92057 11.70414 -0.001346 0.006454 -0.002939 -In 2.92057 5.84715 11.70414 0.006454 -0.001346 -0.002939 -In 5.82543 5.82543 2.8778 0.009843 0.009843 0.006962 -In 5.8442 2.93103 5.86179 0.014299 0.005249 0.003918 -In 2.93103 5.8442 5.86179 0.005249 0.014299 0.003918 -In 14.62644 14.62644 8.78875 -0.003944 -0.003944 0.006513 -In 14.70275 8.76644 14.69632 0.004101 -0.011951 0.002493 -In 8.76644 14.70275 14.69632 -0.011951 0.004101 0.002493 -In 14.70275 8.79483 2.86496 0.004101 0.011951 -0.002493 -In 14.62644 2.93484 8.77253 -0.003944 0.003944 -0.006513 -In 8.79483 14.70275 2.86496 0.011951 0.004101 -0.002493 -In 8.79483 2.85853 14.69632 0.011951 -0.004101 0.002493 -In 2.93484 14.62644 8.77253 0.003944 -0.003944 -0.006513 -In 2.85853 8.79483 14.69632 -0.004101 0.011951 0.002493 -In 8.76644 2.85853 2.86496 -0.011951 -0.004101 -0.002493 -In 2.85853 8.76644 2.86496 -0.004101 -0.011951 -0.002493 -In 2.93484 2.93484 8.78875 0.003944 0.003944 0.006513 -In 0.0 11.70771 8.78064 -0.0 -0.004873 -0.0 -In 0.0 8.78064 11.70923 -0.0 -0.0 -0.007675 -In 11.70771 0.0 8.78064 -0.004873 -0.0 -0.0 -In 8.78064 0.0 11.70923 -0.0 -0.0 -0.007675 -In 11.72425 8.78064 0.0 -0.00825 -0.0 -0.0 -In 8.78064 11.72425 0.0 -0.0 -0.00825 -0.0 -In 0.0 8.78064 5.85205 -0.0 -0.0 0.007675 -In 0.0 5.85356 8.78064 -0.0 0.004873 -0.0 -In 8.78064 0.0 5.85205 -0.0 -0.0 0.007675 -In 5.85356 0.0 8.78064 0.004873 -0.0 -0.0 -In 8.78064 5.83703 0.0 -0.0 0.00825 -0.0 -In 5.83703 8.78064 0.0 0.00825 -0.0 -0.0 -In 14.64395 14.64395 14.6271 -0.001695 -0.001695 -0.00162 -In 14.64293 14.64293 2.9328 -0.004769 -0.004769 0.000827 -In 14.64293 2.91834 14.62847 -0.004769 0.004769 -0.000827 -In 2.91834 14.64293 14.62847 0.004769 -0.004769 -0.000827 -In 14.64395 2.91732 2.93418 -0.001695 0.001695 0.00162 -In 2.91732 14.64395 2.93418 0.001695 -0.001695 0.00162 -In 2.91732 2.91732 14.6271 0.001695 0.001695 -0.00162 -In 2.91834 2.91834 2.9328 0.004769 0.004769 0.000827 -In 0.00344 14.6411 11.69976 0.00056 -0.005357 -0.003675 -In 0.00443 11.72155 14.61846 -0.001232 -0.004246 -0.000614 -In 14.6411 0.00344 11.69976 -0.005357 0.00056 -0.003675 -In 14.65611 11.72691 17.55658 -0.000796 -0.002879 -0.002004 -In 11.72155 0.00443 14.61846 -0.004246 -0.001232 -0.000614 -In 11.72691 14.65611 17.55658 -0.002879 -0.000796 -0.002004 -In 17.55784 14.6411 5.86151 -0.00056 -0.005357 0.003675 -In 14.6411 17.55784 5.86151 -0.005357 -0.00056 0.003675 -In 17.55684 5.83972 14.61846 0.001232 0.004246 -0.000614 -In 14.65611 5.83436 0.0047 -0.000796 0.002879 0.002004 -In 17.55684 11.72155 2.94281 0.001232 -0.004246 0.000614 -In 5.83972 17.55684 14.61846 0.004246 0.001232 -0.000614 -In 5.83436 14.65611 0.0047 0.002879 -0.000796 0.002004 -In 11.72155 17.55684 2.94281 -0.004246 0.001232 0.000614 -In 17.55784 2.92017 11.69976 -0.00056 0.005357 -0.003675 -In 11.72691 2.90516 0.0047 -0.002879 0.000796 0.002004 -In 0.00443 5.83972 2.94281 -0.001232 0.004246 0.000614 -In 2.92017 17.55784 11.69976 0.005357 -0.00056 -0.003675 -In 0.00344 2.92017 5.86151 0.00056 0.005357 0.003675 -In 2.90516 11.72691 0.0047 0.000796 -0.002879 0.002004 -In 5.83972 0.00443 2.94281 0.004246 -0.001232 0.000614 -In 2.92017 0.00344 5.86151 0.005357 0.00056 0.003675 -In 5.83436 2.90516 17.55658 0.002879 0.000796 -0.002004 -In 2.90516 5.83436 17.55658 0.000796 0.002879 -0.002004 -In 0.0 0.0 8.78064 -0.0 -0.0 -0.0 -In 0.0 8.78064 0.0 -0.0 -0.0 -0.0 -In 8.78064 0.0 0.0 -0.0 -0.0 -0.0 -In 0.0 0.0 14.63188 -0.0 -0.0 0.00047 -In 0.0 14.64105 0.0 -0.0 -0.002001 -0.0 -In 14.64105 0.0 0.0 -0.002001 -0.0 -0.0 -In 0.0 0.0 2.9294 -0.0 -0.0 -0.00047 -In 0.0 2.92023 0.0 -0.0 0.002001 -0.0 -In 2.92023 0.0 0.0 0.002001 -0.0 -0.0 -P 10.46166 10.46166 10.70553 -0.030276 -0.030276 -0.029573 -P 10.46166 7.09961 6.85574 -0.030276 0.030276 0.029573 -P 7.09961 10.46166 6.85574 0.030276 -0.030276 0.029573 -P 7.09961 7.09961 10.70553 0.030276 0.030276 -0.029573 -P 13.15584 10.2287 7.31336 0.00262 0.007112 -0.009182 -P 13.15584 7.33257 10.24791 0.00262 -0.007112 0.009182 -P 10.2287 13.15584 7.31336 0.007112 0.00262 -0.009182 -P 10.2639 7.29737 13.23556 0.009683 -0.009683 0.010773 -P 7.33257 13.15584 10.24791 -0.007112 0.00262 0.009182 -P 7.29737 10.2639 13.23556 -0.009683 0.009683 0.010773 -P 10.2639 10.2639 4.32572 0.009683 0.009683 -0.010773 -P 10.2287 4.40544 10.24791 0.007112 -0.00262 0.009182 -P 4.40544 10.2287 10.24791 -0.00262 0.007112 0.009182 -P 7.29737 7.29737 4.32572 -0.009683 -0.009683 -0.010773 -P 7.33257 4.40544 7.31336 -0.007112 -0.00262 -0.009182 -P 4.40544 7.33257 7.31336 -0.00262 -0.007112 -0.009182 -P 13.14892 13.14892 10.23353 0.005029 0.005029 0.008129 -P 13.27383 10.27411 13.2818 -0.001041 0.009213 0.002507 -P 10.27411 13.27383 13.2818 0.009213 -0.001041 0.002507 -P 13.27383 7.28717 4.27948 -0.001041 -0.009213 -0.002507 -P 13.14892 4.41236 7.32774 0.005029 -0.005029 -0.008129 -P 7.28717 13.27383 4.27948 -0.009213 -0.001041 -0.002507 -P 4.41236 13.14892 7.32774 -0.005029 0.005029 -0.008129 -P 7.28717 4.28744 13.2818 -0.009213 0.001041 0.002507 -P 4.28744 7.28717 13.2818 0.001041 -0.009213 0.002507 -P 10.27411 4.28744 4.27948 0.009213 0.001041 -0.002507 -P 4.28744 10.27411 4.27948 0.001041 0.009213 -0.002507 -P 4.41236 4.41236 10.23353 -0.005029 -0.005029 0.008129 -P 16.09685 10.24391 10.24338 0.002095 -0.001587 0.00071 -P 10.24391 16.09685 10.24338 -0.001587 0.002095 0.00071 -P 10.2499 10.2499 16.11169 0.002308 0.002308 0.005295 -P 16.09685 7.31736 7.3179 0.002095 0.001587 -0.00071 -P 13.17382 13.17382 4.38832 0.003112 0.003112 -0.004542 -P 13.17382 4.38745 13.17296 0.003112 -0.003112 0.004542 -P 7.31736 16.09685 7.3179 0.001587 0.002095 -0.00071 -P 7.31137 7.31137 16.11169 -0.002308 -0.002308 0.005295 -P 4.38745 13.17382 13.17296 -0.003112 0.003112 0.004542 -P 10.2499 7.31137 1.44959 0.002308 -0.002308 -0.005295 -P 7.31137 10.2499 1.44959 -0.002308 0.002308 -0.005295 -P 10.24391 1.46443 7.3179 -0.001587 -0.002095 -0.00071 -P 7.31736 1.46443 10.24338 0.001587 -0.002095 0.00071 -P 1.46443 10.24391 7.3179 -0.002095 -0.001587 -0.00071 -P 1.46443 7.31736 10.24338 -0.002095 0.001587 0.00071 -P 4.38745 4.38745 4.38832 -0.003112 -0.003112 -0.004542 -P 16.09602 13.17227 7.32327 0.000168 0.00333 -0.002795 -P 13.17227 16.09602 7.32327 0.00333 0.000168 -0.002795 -P 16.09694 7.31095 13.16252 -0.003256 -0.000764 0.003737 -P 13.19674 7.30939 16.11969 0.004719 -0.000908 -0.003176 -P 7.31095 16.09694 13.16252 -0.000764 -0.003256 0.003737 -P 7.30939 13.19674 16.11969 -0.000908 0.004719 -0.003176 -P 16.09694 10.25032 4.39875 -0.003256 0.000764 -0.003737 -P 16.09602 4.38901 10.23801 0.000168 -0.00333 0.002795 -P 10.25032 16.09694 4.39875 0.000764 -0.003256 -0.003737 -P 10.25188 4.36453 16.11969 0.000908 -0.004719 -0.003176 -P 4.38901 16.09602 10.23801 -0.00333 0.000168 0.002795 -P 4.36453 10.25188 16.11969 -0.004719 0.000908 -0.003176 -P 13.19674 10.25188 1.44159 0.004719 0.000908 0.003176 -P 10.25188 13.19674 1.44159 0.000908 0.004719 0.003176 -P 13.17227 1.46526 10.23801 0.00333 -0.000168 0.002795 -P 10.25032 1.46434 13.16252 0.000764 0.003256 0.003737 -P 1.46526 13.17227 10.23801 -0.000168 0.00333 0.002795 -P 1.46434 10.25032 13.16252 0.003256 0.000764 0.003737 -P 7.30939 4.36453 1.44159 -0.000908 -0.004719 0.003176 -P 7.31095 1.46434 4.39875 -0.000764 0.003256 -0.003737 -P 4.36453 7.30939 1.44159 -0.004719 -0.000908 0.003176 -P 4.38901 1.46526 7.32327 -0.00333 -0.000168 -0.002795 -P 1.46434 7.31095 4.39875 0.003256 -0.000764 -0.003737 -P 1.46526 4.38901 7.32327 -0.000168 -0.00333 -0.002795 -P 16.10035 13.18226 13.1594 0.002827 0.000786 0.003674 -P 13.18226 16.10035 13.1594 0.000786 0.002827 0.003674 -P 13.19101 13.19101 16.10548 0.004704 0.004704 0.00392 -P 16.10035 4.37901 4.40188 0.002827 -0.000786 -0.003674 -P 4.37901 16.10035 4.40188 -0.000786 0.002827 -0.003674 -P 4.37027 4.37027 16.10548 -0.004704 -0.004704 0.00392 -P 13.19101 4.37027 1.45579 0.004704 -0.004704 -0.00392 -P 13.18226 1.46093 4.40188 0.000786 -0.002827 -0.003674 -P 4.37027 13.19101 1.45579 -0.004704 0.004704 -0.00392 -P 1.46093 13.18226 4.40188 -0.002827 0.000786 -0.003674 -P 4.37901 1.46093 13.1594 -0.000786 -0.002827 0.003674 -P 1.46093 4.37901 13.1594 -0.002827 -0.000786 0.003674 -P 16.09585 16.09585 10.23836 0.001133 0.001133 -0.002539 -P 16.13497 10.26471 16.11511 0.000368 0.005759 0.001005 -P 10.26471 16.13497 16.11511 0.005759 0.000368 0.001005 -P 16.13497 7.29656 1.44616 0.000368 -0.005759 -0.001005 -P 16.09585 1.46543 7.32291 0.001133 -0.001133 0.002539 -P 7.29656 16.13497 1.44616 -0.005759 0.000368 -0.001005 -P 1.46543 16.09585 7.32291 -0.001133 0.001133 0.002539 -P 7.29656 1.42631 16.11511 -0.005759 -0.000368 0.001005 -P 1.42631 7.29656 16.11511 -0.000368 -0.005759 0.001005 -P 10.26471 1.42631 1.44616 0.005759 -0.000368 -0.001005 -P 1.42631 10.26471 1.44616 -0.000368 0.005759 -0.001005 -P 1.46543 1.46543 10.23836 -0.001133 -0.001133 -0.002539 -P 16.10165 16.10165 4.39713 0.000548 0.000548 -0.000143 -P 16.10506 4.37866 16.08884 -0.000788 -0.002072 0.000553 -P 16.10506 13.18261 1.47244 -0.000788 0.002072 -0.000553 -P 4.37866 16.10506 16.08884 -0.002072 -0.000788 0.000553 -P 13.18261 16.10506 1.47244 0.002072 -0.000788 -0.000553 -P 16.10165 1.45962 13.16414 0.000548 -0.000548 0.000143 -P 13.18261 1.45621 16.08884 0.002072 0.000788 0.000553 -P 1.45962 16.10165 13.16414 -0.000548 0.000548 0.000143 -P 1.45621 13.18261 16.08884 0.000788 0.002072 0.000553 -P 4.37866 1.45621 1.47244 -0.002072 0.000788 -0.000553 -P 1.45621 4.37866 1.47244 0.000788 -0.002072 -0.000553 -P 1.45962 1.45962 4.39713 -0.000548 -0.000548 -0.000143 -P 16.10104 16.10104 16.09648 0.000614 0.000614 -0.001553 -P 16.10104 1.46023 1.4648 0.000614 -0.000614 0.001553 -P 1.46023 16.10104 1.4648 -0.000614 0.000614 0.001553 -P 1.46023 1.46023 16.09648 -0.000614 -0.000614 -0.001553 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41869023 stress="-4.66337 0.0 -0.0 0.0 -4.66337 0.0 -0.0 0.0 -1.97904" pbc="T T T" -In 8.78064 8.78064 10.06871 0.0 -0.0 0.011 -In 8.78064 8.78064 7.49257 0.0 -0.0 -0.011 -In 11.66623 11.66623 8.78859 -0.005354 -0.005354 0.007077 -In 11.86574 8.73924 11.90712 -0.005377 0.000872 -0.001841 -In 8.73924 11.86574 11.90712 0.000872 -0.005377 -0.001841 -In 11.86574 8.82204 5.65416 -0.005377 -0.000872 0.001841 -In 11.66623 5.89504 8.77268 -0.005354 0.005354 -0.007077 -In 8.82204 11.86574 5.65416 -0.000872 -0.005377 0.001841 -In 8.82204 5.69554 11.90712 -0.000872 0.005377 -0.001841 -In 5.89504 11.66623 8.77268 0.005354 -0.005354 -0.007077 -In 5.69554 8.82204 11.90712 0.005377 -0.000872 -0.001841 -In 8.73924 5.69554 5.65416 0.000872 0.005377 0.001841 -In 5.69554 8.73924 5.65416 0.005377 0.000872 0.001841 -In 5.89504 5.89504 8.78859 0.005354 0.005354 0.007077 -In 14.63556 8.78064 8.78064 0.001519 -0.0 0.0 -In 8.78064 14.63556 8.78064 0.0 0.001519 0.0 -In 8.78064 8.78064 14.67026 0.0 -0.0 0.000732 -In 8.78064 8.78064 2.89102 0.0 -0.0 -0.000732 -In 8.78064 2.92572 8.78064 0.0 -0.001519 0.0 -In 2.92572 8.78064 8.78064 -0.001519 -0.0 0.0 -In 14.63992 11.71281 11.70568 0.001288 0.000409 -0.000244 -In 11.71281 14.63992 11.70568 0.000409 0.001288 -0.000244 -In 11.72099 11.72099 14.66859 0.000315 0.000315 0.001073 -In 14.62924 11.71456 5.86169 0.000604 0.001048 0.001227 -In 11.71456 14.62924 5.86169 0.001048 0.000604 0.001227 -In 14.62924 5.84672 11.69959 0.000604 -0.001048 -0.001227 -In 11.7362 5.82507 14.68412 0.002272 -0.002272 0.002362 -In 5.84672 14.62924 11.69959 -0.001048 0.000604 -0.001227 -In 5.82507 11.7362 14.68412 -0.002272 0.002272 0.002362 -In 14.63992 5.84847 5.85559 0.001288 -0.000409 0.000244 -In 11.7362 11.7362 2.87715 0.002272 0.002272 -0.002362 -In 11.71456 2.93203 11.69959 0.001048 -0.000604 -0.001227 -In 5.84847 14.63992 5.85559 -0.000409 0.001288 0.000244 -In 5.84028 5.84028 14.66859 -0.000315 -0.000315 0.001073 -In 2.93203 11.71456 11.69959 -0.000604 0.001048 -0.001227 -In 11.72099 5.84028 2.89268 0.000315 -0.000315 -0.001073 -In 11.71281 2.92136 5.85559 0.000409 -0.001288 0.000244 -In 5.84028 11.72099 2.89268 -0.000315 0.000315 -0.001073 -In 2.92136 11.71281 5.85559 -0.001288 0.000409 0.000244 -In 5.84847 2.92136 11.70568 -0.000409 -0.001288 -0.000244 -In 2.92136 5.84847 11.70568 -0.001288 -0.000409 -0.000244 -In 5.82507 5.82507 2.87715 -0.002272 -0.002272 -0.002362 -In 5.84672 2.93203 5.86169 -0.001048 -0.000604 0.001227 -In 2.93203 5.84672 5.86169 -0.000604 -0.001048 0.001227 -In 14.62561 14.62561 8.78969 0.000198 0.000198 0.00086 -In 14.70417 8.76495 14.69742 0.000271 0.000636 -0.0005 -In 8.76495 14.70417 14.69742 0.000636 0.000271 -0.0005 -In 14.70417 8.79632 2.86386 0.000271 -0.000636 0.0005 -In 14.62561 2.93567 8.77158 0.000198 -0.000198 -0.00086 -In 8.79632 14.70417 2.86386 -0.000636 0.000271 0.0005 -In 8.79632 2.85711 14.69742 -0.000636 -0.000271 -0.0005 -In 2.93567 14.62561 8.77158 -0.000198 0.000198 -0.00086 -In 2.85711 8.79632 14.69742 -0.000271 -0.000636 -0.0005 -In 8.76495 2.85711 2.86386 0.000636 -0.000271 0.0005 -In 2.85711 8.76495 2.86386 -0.000271 0.000636 0.0005 -In 2.93567 2.93567 8.78969 -0.000198 -0.000198 0.00086 -In -0.0 11.70689 8.78064 0.0 -0.000431 0.0 -In -0.0 8.78064 11.70721 0.0 -0.0 -0.00047 -In 11.70689 0.0 8.78064 -0.000431 -0.0 0.0 -In 8.78064 0.0 11.70721 0.0 -0.0 -0.00047 -In 11.72335 8.78064 -0.0 0.001302 -0.0 0.0 -In 8.78064 11.72335 -0.0 0.0 0.001302 0.0 -In -0.0 8.78064 5.85407 0.0 -0.0 0.00047 -In -0.0 5.85438 8.78064 0.0 0.000431 0.0 -In 8.78064 0.0 5.85407 0.0 -0.0 0.00047 -In 5.85438 0.0 8.78064 0.000431 -0.0 0.0 -In 8.78064 5.83793 -0.0 0.0 -0.001302 0.0 -In 5.83793 8.78064 -0.0 -0.001302 -0.0 0.0 -In 14.64411 14.64411 14.62643 0.001032 0.001032 0.000377 -In 14.64217 14.64217 2.9332 0.00086 0.00086 0.000782 -In 14.64217 2.91911 14.62807 0.00086 -0.00086 -0.000782 -In 2.91911 14.64217 14.62807 -0.00086 0.00086 -0.000782 -In 14.64411 2.91717 2.93485 0.001032 -0.001032 -0.000377 -In 2.91717 14.64411 2.93485 -0.001032 0.001032 -0.000377 -In 2.91717 2.91717 14.62643 -0.001032 -0.001032 0.000377 -In 2.91911 2.91911 2.9332 -0.00086 -0.00086 0.000782 -In 0.00384 14.63976 11.69892 0.000507 0.000687 -0.001389 -In 0.00445 11.72097 14.61888 0.000758 0.001214 -0.001157 -In 14.63976 0.00384 11.69892 0.000687 0.000507 -0.001389 -In 14.65612 11.72655 17.55648 0.000197 0.001644 8.1e-5 -In 11.72097 0.00445 14.61888 0.001214 0.000758 -0.001157 -In 11.72655 14.65612 17.55648 0.001644 0.000197 8.1e-5 -In 17.55744 14.63976 5.86235 -0.000507 0.000687 0.001389 -In 14.63976 17.55744 5.86235 0.000687 -0.000507 0.001389 -In 17.55683 5.8403 14.61888 -0.000758 -0.001214 -0.001157 -In 14.65612 5.83472 0.00479 0.000197 -0.001644 -8.1e-5 -In 17.55683 11.72097 2.94239 -0.000758 0.001214 0.001157 -In 5.8403 17.55683 14.61888 -0.001214 -0.000758 -0.001157 -In 5.83472 14.65612 0.00479 -0.001644 0.000197 -8.1e-5 -In 11.72097 17.55683 2.94239 0.001214 -0.000758 0.001157 -In 17.55744 2.92151 11.69892 -0.000507 -0.000687 -0.001389 -In 11.72655 2.90515 0.00479 0.001644 -0.000197 -8.1e-5 -In 0.00445 5.8403 2.94239 0.000758 -0.001214 0.001157 -In 2.92151 17.55744 11.69892 -0.000687 -0.000507 -0.001389 -In 0.00384 2.92151 5.86235 0.000507 -0.000687 0.001389 -In 2.90515 11.72655 0.00479 -0.000197 0.001644 -8.1e-5 -In 5.8403 0.00445 2.94239 -0.001214 0.000758 0.001157 -In 2.92151 0.00384 5.86235 -0.000687 0.000507 0.001389 -In 5.83472 2.90515 17.55648 -0.001644 -0.000197 8.1e-5 -In 2.90515 5.83472 17.55648 -0.000197 -0.001644 8.1e-5 -In -0.0 0.0 8.78064 0.0 -0.0 0.0 -In -0.0 8.78064 -0.0 0.0 -0.0 0.0 -In 8.78064 0.0 -0.0 0.0 -0.0 0.0 -In -0.0 0.0 14.63112 0.0 -0.0 -0.000674 -In -0.0 14.64087 -0.0 0.0 0.000625 0.0 -In 14.64087 0.0 -0.0 0.000625 -0.0 0.0 -In -0.0 0.0 2.93016 0.0 -0.0 0.000674 -In -0.0 2.9204 -0.0 0.0 -0.000625 0.0 -In 2.9204 0.0 -0.0 -0.000625 -0.0 0.0 -P 10.46537 10.46537 10.71129 -0.002485 -0.002485 -0.004353 -P 10.46537 7.0959 6.84999 -0.002485 0.002485 0.004353 -P 7.0959 10.46537 6.84999 0.002485 -0.002485 0.004353 -P 7.0959 7.0959 10.71129 0.002485 0.002485 -0.004353 -P 13.1539 10.22949 7.3129 -0.001972 0.001552 -0.000183 -P 13.1539 7.33178 10.24838 -0.001972 -0.001552 0.000183 -P 10.22949 13.1539 7.3129 0.001552 -0.001972 -0.000183 -P 10.26443 7.29685 13.2389 -0.000478 0.000478 0.001896 -P 7.33178 13.1539 10.24838 -0.001552 -0.001972 0.000183 -P 7.29685 10.26443 13.2389 0.000478 -0.000478 0.001896 -P 10.26443 10.26443 4.32238 -0.000478 -0.000478 -0.001896 -P 10.22949 4.40737 10.24838 0.001552 0.001972 0.000183 -P 4.40737 10.22949 10.24838 0.001972 0.001552 0.000183 -P 7.29685 7.29685 4.32238 0.000478 0.000478 -0.001896 -P 7.33178 4.40737 7.3129 -0.001552 0.001972 -0.000183 -P 4.40737 7.33178 7.3129 0.001972 -0.001552 -0.000183 -P 13.14956 13.14956 10.2366 0.000344 0.000344 0.003665 -P 13.27371 10.27285 13.28333 0.002147 0.000323 0.003151 -P 10.27285 13.27371 13.28333 0.000323 0.002147 0.003151 -P 13.27371 7.28843 4.27794 0.002147 -0.000323 -0.003151 -P 13.14956 4.41172 7.32467 0.000344 -0.000344 -0.003665 -P 7.28843 13.27371 4.27794 -0.000323 0.002147 -0.003151 -P 4.41172 13.14956 7.32467 -0.000344 0.000344 -0.003665 -P 7.28843 4.28757 13.28333 -0.000323 -0.002147 0.003151 -P 4.28757 7.28843 13.28333 -0.002147 -0.000323 0.003151 -P 10.27285 4.28757 4.27794 0.000323 -0.002147 -0.003151 -P 4.28757 10.27285 4.27794 -0.002147 0.000323 -0.003151 -P 4.41172 4.41172 10.2366 -0.000344 -0.000344 0.003665 -P 16.09548 10.24341 10.24281 0.000411 0.000343 -0.000123 -P 10.24341 16.09548 10.24281 0.000343 0.000411 -0.000123 -P 10.25064 10.25064 16.11188 0.000293 0.000293 0.001715 -P 16.09548 7.31787 7.31846 0.000411 -0.000343 0.000123 -P 13.17359 13.17359 4.3887 -0.001018 -0.001018 -0.000798 -P 13.17359 4.38768 13.17257 -0.001018 0.001018 0.000798 -P 7.31787 16.09548 7.31846 -0.000343 0.000411 0.000123 -P 7.31064 7.31064 16.11188 -0.000293 -0.000293 0.001715 -P 4.38768 13.17359 13.17257 0.001018 -0.001018 0.000798 -P 10.25064 7.31064 1.4494 0.000293 -0.000293 -0.001715 -P 7.31064 10.25064 1.4494 -0.000293 0.000293 -0.001715 -P 10.24341 1.4658 7.31846 0.000343 -0.000411 0.000123 -P 7.31787 1.4658 10.24281 -0.000343 -0.000411 -0.000123 -P 1.4658 10.24341 7.31846 -0.000411 0.000343 0.000123 -P 1.4658 7.31787 10.24281 -0.000411 -0.000343 -0.000123 -P 4.38768 4.38768 4.3887 0.001018 0.001018 -0.000798 -P 16.09473 13.17129 7.32327 0.000993 -0.001623 -0.000428 -P 13.17129 16.09473 7.32327 -0.001623 0.000993 -0.000428 -P 16.09733 7.31129 13.16252 0.001454 4.0e-5 -0.000837 -P 13.19698 7.30946 16.11979 -0.00026 -0.001114 0.001449 -P 7.31129 16.09733 13.16252 4.0e-5 0.001454 -0.000837 -P 7.30946 13.19698 16.11979 -0.001114 -0.00026 0.001449 -P 16.09733 10.24999 4.39876 0.001454 -4.0e-5 0.000837 -P 16.09473 4.38998 10.23801 0.000993 0.001623 0.000428 -P 10.24999 16.09733 4.39876 -4.0e-5 0.001454 0.000837 -P 10.25182 4.3643 16.11979 0.001114 0.00026 0.001449 -P 4.38998 16.09473 10.23801 0.001623 0.000993 0.000428 -P 4.3643 10.25182 16.11979 0.00026 0.001114 0.001449 -P 13.19698 10.25182 1.44148 -0.00026 0.001114 -0.001449 -P 10.25182 13.19698 1.44148 0.001114 -0.00026 -0.001449 -P 13.17129 1.46654 10.23801 -0.001623 -0.000993 0.000428 -P 10.24999 1.46394 13.16252 -4.0e-5 -0.001454 -0.000837 -P 1.46654 13.17129 10.23801 -0.000993 -0.001623 0.000428 -P 1.46394 10.24999 13.16252 -0.001454 -4.0e-5 -0.000837 -P 7.30946 4.3643 1.44148 -0.001114 0.00026 -0.001449 -P 7.31129 1.46394 4.39876 4.0e-5 -0.001454 0.000837 -P 4.3643 7.30946 1.44148 0.00026 -0.001114 -0.001449 -P 4.38998 1.46654 7.32327 0.001623 -0.000993 -0.000428 -P 1.46394 7.31129 4.39876 -0.001454 4.0e-5 0.000837 -P 1.46654 4.38998 7.32327 -0.000993 0.001623 -0.000428 -P 16.10076 13.18181 13.15977 -8.0e-6 -0.001163 -0.000222 -P 13.18181 16.10076 13.15977 -0.001163 -8.0e-6 -0.000222 -P 13.192 13.192 16.10615 -0.000274 -0.000274 -0.001244 -P 16.10076 4.37947 4.4015 -8.0e-6 0.001163 0.000222 -P 4.37947 16.10076 4.4015 0.001163 -8.0e-6 0.000222 -P 4.36928 4.36928 16.10615 0.000274 0.000274 -0.001244 -P 13.192 4.36928 1.45513 -0.000274 0.000274 0.001244 -P 13.18181 1.46052 4.4015 -0.001163 8.0e-6 0.000222 -P 4.36928 13.192 1.45513 0.000274 -0.000274 0.001244 -P 1.46052 13.18181 4.4015 8.0e-6 -0.001163 0.000222 -P 4.37947 1.46052 13.15977 0.001163 8.0e-6 -0.000222 -P 1.46052 4.37947 13.15977 8.0e-6 0.001163 -0.000222 -P 16.09566 16.09566 10.23805 0.000272 0.000272 0.001609 -P 16.13518 10.26494 16.11557 0.000264 0.000554 -9.0e-6 -P 10.26494 16.13518 16.11557 0.000554 0.000264 -9.0e-6 -P 16.13518 7.29634 1.4457 0.000264 -0.000554 9.0e-6 -P 16.09566 1.46561 7.32323 0.000272 -0.000272 -0.001609 -P 7.29634 16.13518 1.4457 -0.000554 0.000264 9.0e-6 -P 1.46561 16.09566 7.32323 -0.000272 0.000272 -0.001609 -P 7.29634 1.4261 16.11557 -0.000554 -0.000264 -9.0e-6 -P 1.4261 7.29634 16.11557 -0.000264 -0.000554 -9.0e-6 -P 10.26494 1.4261 1.4457 0.000554 -0.000264 9.0e-6 -P 1.4261 10.26494 1.4457 -0.000264 0.000554 9.0e-6 -P 1.46561 1.46561 10.23805 -0.000272 -0.000272 0.001609 -P 16.10127 16.10127 4.39774 -1.8e-5 -1.8e-5 0.000957 -P 16.10479 4.37866 16.08877 -0.000371 0.000431 0.000532 -P 16.10479 13.18262 1.4725 -0.000371 -0.000431 -0.000532 -P 4.37866 16.10479 16.08877 0.000431 -0.000371 0.000532 -P 13.18262 16.10479 1.4725 -0.000431 -0.000371 -0.000532 -P 16.10127 1.46 13.16353 -1.8e-5 1.8e-5 -0.000957 -P 13.18262 1.45648 16.08877 -0.000431 0.000371 0.000532 -P 1.46 16.10127 13.16353 1.8e-5 -1.8e-5 -0.000957 -P 1.45648 13.18262 16.08877 0.000371 -0.000431 0.000532 -P 4.37866 1.45648 1.4725 0.000431 0.000371 -0.000532 -P 1.45648 4.37866 1.4725 0.000371 0.000431 -0.000532 -P 1.46 1.46 4.39774 1.8e-5 1.8e-5 0.000957 -P 16.10115 16.10115 16.09617 0.000292 0.000292 -0.000781 -P 16.10115 1.46012 1.46511 0.000292 -0.000292 0.000781 -P 1.46012 16.10115 1.46511 -0.000292 0.000292 0.000781 -P 1.46012 1.46012 16.09617 -0.000292 -0.000292 -0.000781 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.4187647 stress="-4.65671 0.0 0.0 0.0 -4.65671 0.0 0.0 0.0 -1.9837" pbc="T T T" -In 8.78064 8.78064 10.06935 -0.0 0.0 -0.004135 -In 8.78064 8.78064 7.49193 -0.0 0.0 0.004135 -In 11.66619 11.66619 8.78971 -0.004466 -0.004466 0.003011 -In 11.86556 8.73888 11.90765 -0.004131 0.002656 -0.002506 -In 8.73888 11.86556 11.90765 0.002656 -0.004131 -0.002506 -In 11.86556 8.8224 5.65362 -0.004131 -0.002656 0.002506 -In 11.66619 5.89508 8.77156 -0.004466 0.004466 -0.003011 -In 8.8224 11.86556 5.65362 -0.002656 -0.004131 0.002506 -In 8.8224 5.69571 11.90765 -0.002656 0.004131 -0.002506 -In 5.89508 11.66619 8.77156 0.004466 -0.004466 -0.003011 -In 5.69571 8.8224 11.90765 0.004131 -0.002656 -0.002506 -In 8.73888 5.69571 5.65362 0.002656 0.004131 0.002506 -In 5.69571 8.73888 5.65362 0.004131 0.002656 0.002506 -In 5.89508 5.89508 8.78971 0.004466 0.004466 0.003011 -In 14.63499 8.78064 8.78064 0.00164 0.0 0.0 -In 8.78064 14.63499 8.78064 -0.0 0.00164 0.0 -In 8.78064 8.78064 14.67078 -0.0 0.0 0.001177 -In 8.78064 8.78064 2.8905 -0.0 0.0 -0.001177 -In 8.78064 2.92629 8.78064 -0.0 -0.00164 0.0 -In 2.92629 8.78064 8.78064 -0.00164 0.0 0.0 -In 14.63989 11.71247 11.70605 0.001667 0.000365 -7.3e-5 -In 11.71247 14.63989 11.70605 0.000365 0.001667 -7.3e-5 -In 11.7212 11.7212 14.66863 -0.000329 -0.000329 0.001627 -In 14.62912 11.71422 5.86174 0.000618 0.002126 0.000203 -In 11.71422 14.62912 5.86174 0.002126 0.000618 0.000203 -In 14.62912 5.84705 11.69954 0.000618 -0.002126 -0.000203 -In 11.73644 5.82484 14.68447 0.002034 -0.002034 0.002382 -In 5.84705 14.62912 11.69954 -0.002126 0.000618 -0.000203 -In 5.82484 11.73644 14.68447 -0.002034 0.002034 0.002382 -In 14.63989 5.84881 5.85522 0.001667 -0.000365 7.3e-5 -In 11.73644 11.73644 2.87681 0.002034 0.002034 -0.002382 -In 11.71422 2.93216 11.69954 0.002126 -0.000618 -0.000203 -In 5.84881 14.63989 5.85522 -0.000365 0.001667 7.3e-5 -In 5.84007 5.84007 14.66863 0.000329 0.000329 0.001627 -In 2.93216 11.71422 11.69954 -0.000618 0.002126 -0.000203 -In 11.7212 5.84007 2.89265 -0.000329 0.000329 -0.001627 -In 11.71247 2.92138 5.85522 0.000365 -0.001667 7.3e-5 -In 5.84007 11.7212 2.89265 0.000329 -0.000329 -0.001627 -In 2.92138 11.71247 5.85522 -0.001667 0.000365 7.3e-5 -In 5.84881 2.92138 11.70605 -0.000365 -0.001667 -7.3e-5 -In 2.92138 5.84881 11.70605 -0.001667 -0.000365 -7.3e-5 -In 5.82484 5.82484 2.87681 -0.002034 -0.002034 -0.002382 -In 5.84705 2.93216 5.86174 -0.002126 -0.000618 0.000203 -In 2.93216 5.84705 5.86174 -0.000618 -0.002126 0.000203 -In 14.62554 14.62554 8.78981 -0.000272 -0.000272 0.000728 -In 14.70448 8.76475 14.69767 -0.000347 0.000595 -0.000687 -In 8.76475 14.70448 14.69767 0.000595 -0.000347 -0.000687 -In 14.70448 8.79652 2.8636 -0.000347 -0.000595 0.000687 -In 14.62554 2.93573 8.77146 -0.000272 0.000272 -0.000728 -In 8.79652 14.70448 2.8636 -0.000595 -0.000347 0.000687 -In 8.79652 2.85679 14.69767 -0.000595 0.000347 -0.000687 -In 2.93573 14.62554 8.77146 0.000272 -0.000272 -0.000728 -In 2.85679 8.79652 14.69767 0.000347 -0.000595 -0.000687 -In 8.76475 2.85679 2.8636 0.000595 0.000347 0.000687 -In 2.85679 8.76475 2.8636 0.000347 0.000595 0.000687 -In 2.93573 2.93573 8.78981 0.000272 0.000272 0.000728 -In -0.0 11.7067 8.78064 -0.0 -0.000192 0.0 -In -0.0 8.78064 11.70673 -0.0 0.0 0.000926 -In 11.7067 0.0 8.78064 -0.000192 0.0 0.0 -In 8.78064 0.0 11.70673 -0.0 0.0 0.000926 -In 11.7233 8.78064 -0.0 0.001724 0.0 0.0 -In 8.78064 11.7233 -0.0 -0.0 0.001724 0.0 -In -0.0 8.78064 5.85455 -0.0 0.0 -0.000926 -In -0.0 5.85457 8.78064 -0.0 0.000192 0.0 -In 8.78064 0.0 5.85455 -0.0 0.0 -0.000926 -In 5.85457 0.0 8.78064 0.000192 0.0 0.0 -In 8.78064 5.83798 -0.0 -0.0 -0.001724 0.0 -In 5.83798 8.78064 -0.0 -0.001724 0.0 0.0 -In 14.64424 14.64424 14.62631 0.000446 0.000446 0.000133 -In 14.64211 14.64211 2.93335 0.000868 0.000868 0.000447 -In 14.64211 2.91917 14.62793 0.000868 -0.000868 -0.000447 -In 2.91917 14.64211 14.62793 -0.000868 0.000868 -0.000447 -In 14.64424 2.91704 2.93496 0.000446 -0.000446 -0.000133 -In 2.91704 14.64424 2.93496 -0.000446 0.000446 -0.000133 -In 2.91704 2.91704 14.62631 -0.000446 -0.000446 0.000133 -In 2.91917 2.91917 2.93335 -0.000868 -0.000868 0.000447 -In 0.00398 14.63955 11.69868 -5.8e-5 0.000608 -0.00025 -In 0.00447 11.72096 14.61893 0.000926 0.001368 -0.001127 -In 14.63955 0.00398 11.69868 0.000608 -5.8e-5 -0.00025 -In 14.65615 11.72657 17.55648 -0.000131 0.001868 -0.000407 -In 11.72096 0.00447 14.61893 0.001368 0.000926 -0.001127 -In 11.72657 14.65615 17.55648 0.001868 -0.000131 -0.000407 -In 17.55729 14.63955 5.8626 5.8e-5 0.000608 0.00025 -In 14.63955 17.55729 5.8626 0.000608 5.8e-5 0.00025 -In 17.5568 5.84031 14.61893 -0.000926 -0.001368 -0.001127 -In 14.65615 5.83471 0.00479 -0.000131 -0.001868 0.000407 -In 17.5568 11.72096 2.94234 -0.000926 0.001368 0.001127 -In 5.84031 17.5568 14.61893 -0.001368 -0.000926 -0.001127 -In 5.83471 14.65615 0.00479 -0.001868 -0.000131 0.000407 -In 11.72096 17.5568 2.94234 0.001368 -0.000926 0.001127 -In 17.55729 2.92173 11.69868 5.8e-5 -0.000608 -0.00025 -In 11.72657 2.90512 0.00479 0.001868 0.000131 0.000407 -In 0.00447 5.84031 2.94234 0.000926 -0.001368 0.001127 -In 2.92173 17.55729 11.69868 -0.000608 5.8e-5 -0.00025 -In 0.00398 2.92173 5.8626 -5.8e-5 -0.000608 0.00025 -In 2.90512 11.72657 0.00479 0.000131 0.001868 0.000407 -In 5.84031 0.00447 2.94234 -0.001368 0.000926 0.001127 -In 2.92173 0.00398 5.8626 -0.000608 -5.8e-5 0.00025 -In 5.83471 2.90512 17.55648 -0.001868 0.000131 -0.000407 -In 2.90512 5.83471 17.55648 0.000131 -0.001868 -0.000407 -In -0.0 0.0 8.78064 -0.0 0.0 0.0 -In -0.0 8.78064 -0.0 -0.0 0.0 0.0 -In 8.78064 0.0 -0.0 -0.0 0.0 0.0 -In -0.0 0.0 14.63087 -0.0 0.0 -0.000636 -In -0.0 14.6409 -0.0 -0.0 0.000519 0.0 -In 14.6409 0.0 -0.0 0.000519 0.0 0.0 -In -0.0 0.0 2.9304 -0.0 0.0 0.000636 -In -0.0 2.92038 -0.0 -0.0 -0.000519 0.0 -In 2.92038 0.0 -0.0 -0.000519 0.0 0.0 -P 10.46508 10.46508 10.71174 -0.00094 -0.00094 -0.001256 -P 10.46508 7.0962 6.84953 -0.00094 0.00094 0.001256 -P 7.0962 10.46508 6.84953 0.00094 -0.00094 0.001256 -P 7.0962 7.0962 10.71174 0.00094 0.00094 -0.001256 -P 13.15352 10.22963 7.31288 -0.003143 0.00118 0.001189 -P 13.15352 7.33165 10.24839 -0.003143 -0.00118 -0.001189 -P 10.22963 13.15352 7.31288 0.00118 -0.003143 0.001189 -P 10.2645 7.29677 13.23971 -0.000678 0.000678 0.001174 -P 7.33165 13.15352 10.24839 -0.00118 -0.003143 -0.001189 -P 7.29677 10.2645 13.23971 0.000678 -0.000678 0.001174 -P 10.2645 10.2645 4.32156 -0.000678 -0.000678 -0.001174 -P 10.22963 4.40776 10.24839 0.00118 0.003143 -0.001189 -P 4.40776 10.22963 10.24839 0.003143 0.00118 -0.001189 -P 7.29677 7.29677 4.32156 0.000678 0.000678 -0.001174 -P 7.33165 4.40776 7.31288 -0.00118 0.003143 0.001189 -P 4.40776 7.33165 7.31288 0.003143 -0.00118 0.001189 -P 13.1497 13.1497 10.23741 -0.000374 -0.000374 0.001303 -P 13.2738 10.27258 13.28385 0.001194 5.3e-5 0.000911 -P 10.27258 13.2738 13.28385 5.3e-5 0.001194 0.000911 -P 13.2738 7.28869 4.27743 0.001194 -5.3e-5 -0.000911 -P 13.1497 4.41158 7.32386 -0.000374 0.000374 -0.001303 -P 7.28869 13.2738 4.27743 -5.3e-5 0.001194 -0.000911 -P 4.41158 13.1497 7.32386 0.000374 -0.000374 -0.001303 -P 7.28869 4.28748 13.28385 -5.3e-5 -0.001194 0.000911 -P 4.28748 7.28869 13.28385 -0.001194 -5.3e-5 0.000911 -P 10.27258 4.28748 4.27743 5.3e-5 -0.001194 -0.000911 -P 4.28748 10.27258 4.27743 -0.001194 5.3e-5 -0.000911 -P 4.41158 4.41158 10.23741 0.000374 0.000374 0.001303 -P 16.09516 10.2433 10.24263 0.000921 0.000722 0.000225 -P 10.2433 16.09516 10.24263 0.000722 0.000921 0.000225 -P 10.25082 10.25082 16.11201 -1.4e-5 -1.4e-5 0.001121 -P 16.09516 7.31797 7.31865 0.000921 -0.000722 -0.000225 -P 13.17348 13.17348 4.38875 -0.000353 -0.000353 0.000105 -P 13.17348 4.38779 13.17253 -0.000353 0.000353 -0.000105 -P 7.31797 16.09516 7.31865 -0.000722 0.000921 -0.000225 -P 7.31045 7.31045 16.11201 1.4e-5 1.4e-5 0.001121 -P 4.38779 13.17348 13.17253 0.000353 -0.000353 -0.000105 -P 10.25082 7.31045 1.44927 -1.4e-5 1.4e-5 -0.001121 -P 7.31045 10.25082 1.44927 1.4e-5 -1.4e-5 -0.001121 -P 10.2433 1.46611 7.31865 0.000722 -0.000921 -0.000225 -P 7.31797 1.46611 10.24263 -0.000722 -0.000921 0.000225 -P 1.46611 10.2433 7.31865 -0.000921 0.000722 -0.000225 -P 1.46611 7.31797 10.24263 -0.000921 -0.000722 0.000225 -P 4.38779 4.38779 4.38875 0.000353 0.000353 0.000105 -P 16.09454 13.171 7.32331 0.001118 -0.000915 0.000357 -P 13.171 16.09454 7.32331 -0.000915 0.001118 0.000357 -P 16.09752 7.31138 13.16245 0.001089 -0.000117 -0.0013 -P 13.19699 7.30943 16.11994 0.000495 -0.000842 0.001368 -P 7.31138 16.09752 13.16245 -0.000117 0.001089 -0.0013 -P 7.30943 13.19699 16.11994 -0.000842 0.000495 0.001368 -P 16.09752 10.2499 4.39882 0.001089 0.000117 0.0013 -P 16.09454 4.39028 10.23797 0.001118 0.000915 -0.000357 -P 10.2499 16.09752 4.39882 0.000117 0.001089 0.0013 -P 10.25184 4.36428 16.11994 0.000842 -0.000495 0.001368 -P 4.39028 16.09454 10.23797 0.000915 0.001118 -0.000357 -P 4.36428 10.25184 16.11994 -0.000495 0.000842 0.001368 -P 13.19699 10.25184 1.44134 0.000495 0.000842 -0.001368 -P 10.25184 13.19699 1.44134 0.000842 0.000495 -0.001368 -P 13.171 1.46673 10.23797 -0.000915 -0.001118 -0.000357 -P 10.2499 1.46376 13.16245 0.000117 -0.001089 -0.0013 -P 1.46673 13.171 10.23797 -0.001118 -0.000915 -0.000357 -P 1.46376 10.2499 13.16245 -0.001089 0.000117 -0.0013 -P 7.30943 4.36428 1.44134 -0.000842 -0.000495 -0.001368 -P 7.31138 1.46376 4.39882 -0.000117 -0.001089 0.0013 -P 4.36428 7.30943 1.44134 -0.000495 -0.000842 -0.001368 -P 4.39028 1.46673 7.32331 0.000915 -0.001118 0.000357 -P 1.46376 7.31138 4.39882 -0.001089 -0.000117 0.0013 -P 1.46673 4.39028 7.32331 -0.001118 0.000915 0.000357 -P 16.10082 13.18166 13.15979 0.000372 -4.0e-6 -0.000572 -P 13.18166 16.10082 13.15979 -4.0e-6 0.000372 -0.000572 -P 13.19212 13.19212 16.10614 0.000163 0.000163 -0.001223 -P 16.10082 4.37962 4.40148 0.000372 4.0e-6 0.000572 -P 4.37962 16.10082 4.40148 4.0e-6 0.000372 0.000572 -P 4.36915 4.36915 16.10614 -0.000163 -0.000163 -0.001223 -P 13.19212 4.36915 1.45513 0.000163 -0.000163 0.001223 -P 13.18166 1.46046 4.40148 -4.0e-6 -0.000372 0.000572 -P 4.36915 13.19212 1.45513 -0.000163 0.000163 0.001223 -P 1.46046 13.18166 4.40148 -0.000372 -4.0e-6 0.000572 -P 4.37962 1.46046 13.15979 4.0e-6 -0.000372 -0.000572 -P 1.46046 4.37962 13.15979 -0.000372 4.0e-6 -0.000572 -P 16.09562 16.09562 10.23811 0.000566 0.000566 0.001 -P 16.13526 10.26497 16.11569 0.000275 0.000675 -0.00035 -P 10.26497 16.13526 16.11569 0.000675 0.000275 -0.00035 -P 16.13526 7.29631 1.44559 0.000275 -0.000675 0.00035 -P 16.09562 1.46566 7.32317 0.000566 -0.000566 -0.001 -P 7.29631 16.13526 1.44559 -0.000675 0.000275 0.00035 -P 1.46566 16.09562 7.32317 -0.000566 0.000566 -0.001 -P 7.29631 1.42601 16.11569 -0.000675 -0.000275 -0.00035 -P 1.42601 7.29631 16.11569 -0.000275 -0.000675 -0.00035 -P 10.26497 1.42601 1.44559 0.000675 -0.000275 0.00035 -P 1.42601 10.26497 1.44559 -0.000275 0.000675 0.00035 -P 1.46566 1.46566 10.23811 -0.000566 -0.000566 0.001 -P 16.10119 16.10119 4.39793 0.000191 0.000191 0.001054 -P 16.10472 4.37868 16.08878 4.4e-5 -0.000164 0.000179 -P 16.10472 13.1826 1.47249 4.4e-5 0.000164 -0.000179 -P 4.37868 16.10472 16.08878 -0.000164 4.4e-5 0.000179 -P 13.1826 16.10472 1.47249 0.000164 4.4e-5 -0.000179 -P 16.10119 1.46008 13.16334 0.000191 -0.000191 -0.001054 -P 13.1826 1.45656 16.08878 0.000164 -4.4e-5 0.000179 -P 1.46008 16.10119 13.16334 -0.000191 0.000191 -0.001054 -P 1.45656 13.1826 16.08878 -4.4e-5 0.000164 0.000179 -P 4.37868 1.45656 1.47249 -0.000164 -4.4e-5 -0.000179 -P 1.45656 4.37868 1.47249 -4.4e-5 -0.000164 -0.000179 -P 1.46008 1.46008 4.39793 -0.000191 -0.000191 0.001054 -P 16.1012 16.1012 16.09608 0.000623 0.000623 -0.000416 -P 16.1012 1.46007 1.4652 0.000623 -0.000623 0.000416 -P 1.46007 16.1012 1.4652 -0.000623 0.000623 0.000416 -P 1.46007 1.46007 16.09608 -0.000623 -0.000623 -0.000416 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41560223 stress="-4.59259 0.0 0.0 0.0 -4.59259 -0.0 0.0 -0.0 -2.07176" pbc="T T T" -In 8.78064 8.78064 10.07639 0.0 0.0 -0.190943 -In 8.78064 8.78064 7.48488 0.0 0.0 0.190943 -In 11.6651 11.6651 8.7862 -0.001507 -0.001507 0.003728 -In 11.86532 8.74097 11.90447 0.004166 0.002729 0.006922 -In 8.74097 11.86532 11.90447 0.002729 0.004166 0.006922 -In 11.86532 8.82031 5.6568 0.004166 -0.002729 -0.006922 -In 11.6651 5.89617 8.77508 -0.001507 0.001507 -0.003728 -In 8.82031 11.86532 5.6568 -0.002729 0.004166 -0.006922 -In 8.82031 5.69595 11.90447 -0.002729 -0.004166 0.006922 -In 5.89617 11.6651 8.77508 0.001507 -0.001507 -0.003728 -In 5.69595 8.82031 11.90447 -0.004166 -0.002729 0.006922 -In 8.74097 5.69595 5.6568 0.002729 -0.004166 -0.006922 -In 5.69595 8.74097 5.6568 -0.004166 0.002729 -0.006922 -In 5.89617 5.89617 8.7862 0.001507 0.001507 0.003728 -In 14.63857 8.78064 8.78064 -0.004259 0.0 0.0 -In 8.78064 14.63857 8.78064 0.0 -0.004259 0.0 -In 8.78064 8.78064 14.66831 0.0 0.0 0.001437 -In 8.78064 8.78064 2.89297 0.0 0.0 -0.001437 -In 8.78064 2.9227 8.78064 0.0 0.004259 0.0 -In 2.9227 8.78064 8.78064 0.004259 0.0 0.0 -In 14.6404 11.71419 11.704 -0.001451 -0.000133 0.001607 -In 11.71419 14.6404 11.704 -0.000133 -0.001451 0.001607 -In 11.72002 11.72002 14.66854 0.002369 0.002369 -0.000222 -In 14.63 11.71638 5.86198 -0.001214 -0.004924 -0.001046 -In 11.71638 14.63 5.86198 -0.004924 -0.001214 -0.001046 -In 14.63 5.84489 11.6993 -0.001214 0.004924 0.001046 -In 11.73537 5.82591 14.68314 0.003719 -0.003719 0.00319 -In 5.84489 14.63 11.6993 0.004924 -0.001214 0.001046 -In 5.82591 11.73537 14.68314 -0.003719 0.003719 0.00319 -In 14.6404 5.84709 5.85728 -0.001451 0.000133 -0.001607 -In 11.73537 11.73537 2.87814 0.003719 0.003719 -0.00319 -In 11.71638 2.93128 11.6993 -0.004924 0.001214 0.001046 -In 5.84709 14.6404 5.85728 0.000133 -0.001451 -0.001607 -In 5.84125 5.84125 14.66854 -0.002369 -0.002369 -0.000222 -In 2.93128 11.71638 11.6993 0.001214 -0.004924 0.001046 -In 11.72002 5.84125 2.89274 0.002369 -0.002369 0.000222 -In 11.71419 2.92088 5.85728 -0.000133 0.001451 -0.001607 -In 5.84125 11.72002 2.89274 -0.002369 0.002369 0.000222 -In 2.92088 11.71419 5.85728 0.001451 -0.000133 -0.001607 -In 5.84709 2.92088 11.704 0.000133 0.001451 0.001607 -In 2.92088 5.84709 11.704 0.001451 0.000133 0.001607 -In 5.82591 5.82591 2.87814 -0.003719 -0.003719 -0.00319 -In 5.84489 2.93128 5.86198 0.004924 0.001214 -0.001046 -In 2.93128 5.84489 5.86198 0.001214 0.004924 -0.001046 -In 14.62625 14.62625 8.78906 -0.00061 -0.00061 7.8e-5 -In 14.70295 8.76587 14.69644 0.002731 -0.002201 0.001026 -In 8.76587 14.70295 14.69644 -0.002201 0.002731 0.001026 -In 14.70295 8.79541 2.86484 0.002731 0.002201 -0.001026 -In 14.62625 2.93503 8.77221 -0.00061 0.00061 -7.8e-5 -In 8.79541 14.70295 2.86484 0.002201 0.002731 -0.001026 -In 8.79541 2.85833 14.69644 0.002201 -0.002731 0.001026 -In 2.93503 14.62625 8.77221 0.00061 -0.00061 -7.8e-5 -In 2.85833 8.79541 14.69644 -0.002731 0.002201 0.001026 -In 8.76587 2.85833 2.86484 -0.002201 -0.002731 -0.001026 -In 2.85833 8.76587 2.86484 -0.002731 -0.002201 -0.001026 -In 2.93503 2.93503 8.78906 0.00061 0.00061 7.8e-5 -In -0.0 11.70747 8.78064 0.0 -0.000945 0.0 -In -0.0 8.78064 11.70886 0.0 0.0 -0.001484 -In 11.70747 -0.0 8.78064 -0.000945 0.0 0.0 -In 8.78064 -0.0 11.70886 0.0 0.0 -0.001484 -In 11.72385 8.78064 -0.0 -0.001032 0.0 0.0 -In 8.78064 11.72385 -0.0 0.0 -0.001032 0.0 -In -0.0 8.78064 5.85242 0.0 0.0 0.001484 -In -0.0 5.8538 8.78064 0.0 0.000945 0.0 -In 8.78064 -0.0 5.85242 0.0 0.0 0.001484 -In 5.8538 -0.0 8.78064 0.000945 0.0 0.0 -In 8.78064 5.83742 -0.0 0.0 0.001032 0.0 -In 5.83742 8.78064 -0.0 0.001032 0.0 0.0 -In 14.64387 14.64387 14.62702 4.5e-5 4.5e-5 -0.000651 -In 14.6427 14.6427 2.93284 -0.001373 -0.001373 -0.000591 -In 14.6427 2.91857 14.62843 -0.001373 0.001373 0.000591 -In 2.91857 14.6427 14.62843 0.001373 -0.001373 0.000591 -In 14.64387 2.9174 2.93425 4.5e-5 -4.5e-5 0.000651 -In 2.9174 14.64387 2.93425 -4.5e-5 4.5e-5 0.000651 -In 2.9174 2.9174 14.62702 -4.5e-5 -4.5e-5 -0.000651 -In 2.91857 2.91857 2.93284 0.001373 0.001373 -0.000591 -In 0.00347 14.64084 11.69958 0.000123 -0.001996 -0.000662 -In 0.00437 11.72135 14.61843 0.000219 -0.001323 0.000756 -In 14.64084 0.00347 11.69958 -0.001996 0.000123 -0.000662 -In 14.65607 11.72677 17.55648 0.00041 0.000432 -0.000794 -In 11.72135 0.00437 14.61843 -0.001323 0.000219 0.000756 -In 11.72677 14.65607 17.55648 0.000432 0.00041 -0.000794 -In 17.55781 14.64084 5.86169 -0.000123 -0.001996 0.000662 -In 14.64084 17.55781 5.86169 -0.001996 -0.000123 0.000662 -In 17.5569 5.83993 14.61843 -0.000219 0.001323 0.000756 -In 14.65607 5.8345 0.00479 0.00041 -0.000432 0.000794 -In 17.5569 11.72135 2.94284 -0.000219 -0.001323 -0.000756 -In 5.83993 17.5569 14.61843 0.001323 -0.000219 0.000756 -In 5.8345 14.65607 0.00479 -0.000432 0.00041 0.000794 -In 11.72135 17.5569 2.94284 -0.001323 -0.000219 -0.000756 -In 17.55781 2.92043 11.69958 -0.000123 0.001996 -0.000662 -In 11.72677 2.9052 0.00479 0.000432 -0.00041 0.000794 -In 0.00437 5.83993 2.94284 0.000219 0.001323 -0.000756 -In 2.92043 17.55781 11.69958 0.001996 -0.000123 -0.000662 -In 0.00347 2.92043 5.86169 0.000123 0.001996 0.000662 -In 2.9052 11.72677 0.00479 -0.00041 0.000432 0.000794 -In 5.83993 0.00437 2.94284 0.001323 0.000219 -0.000756 -In 2.92043 0.00347 5.86169 0.001996 0.000123 0.000662 -In 5.8345 2.9052 17.55648 -0.000432 -0.00041 -0.000794 -In 2.9052 5.8345 17.55648 -0.00041 -0.000432 -0.000794 -In -0.0 -0.0 8.78064 0.0 0.0 0.0 -In -0.0 8.78064 -0.0 0.0 0.0 0.0 -In 8.78064 -0.0 -0.0 0.0 0.0 0.0 -In -0.0 -0.0 14.6319 0.0 0.0 0.000106 -In -0.0 14.64095 -0.0 0.0 -0.000253 0.0 -In 14.64095 -0.0 -0.0 -0.000253 0.0 0.0 -In -0.0 -0.0 2.92937 0.0 0.0 -0.000106 -In -0.0 2.92032 -0.0 0.0 0.000253 0.0 -In 2.92032 -0.0 -0.0 0.000253 0.0 0.0 -P 10.4602 10.4602 10.70411 0.053798 0.053798 0.034591 -P 10.4602 7.10107 6.85717 0.053798 -0.053798 -0.034591 -P 7.10107 10.4602 6.85717 -0.053798 0.053798 -0.034591 -P 7.10107 7.10107 10.70411 -0.053798 -0.053798 0.034591 -P 13.15596 10.22904 7.31292 -0.004662 0.003182 -0.001228 -P 13.15596 7.33223 10.24835 -0.004662 -0.003182 0.001228 -P 10.22904 13.15596 7.31292 0.003182 -0.004662 -0.001228 -P 10.26437 7.29691 13.23608 -0.002682 0.002682 0.003191 -P 7.33223 13.15596 10.24835 -0.003182 -0.004662 0.001228 -P 7.29691 10.26437 13.23608 0.002682 -0.002682 0.003191 -P 10.26437 10.26437 4.3252 -0.002682 -0.002682 -0.003191 -P 10.22904 4.40531 10.24835 0.003182 0.004662 0.001228 -P 4.40531 10.22904 10.24835 0.004662 0.003182 0.001228 -P 7.29691 7.29691 4.3252 0.002682 0.002682 -0.003191 -P 7.33223 4.40531 7.31292 -0.003182 0.004662 -0.001228 -P 4.40531 7.33223 7.31292 0.004662 -0.003182 -0.001228 -P 13.14916 13.14916 10.23393 -0.002292 -0.002292 0.008591 -P 13.27378 10.27455 13.28192 -0.003983 -0.005918 -0.001457 -P 10.27455 13.27378 13.28192 -0.005918 -0.003983 -0.001457 -P 13.27378 7.28673 4.27936 -0.003983 0.005918 0.001457 -P 13.14916 4.41211 7.32735 -0.002292 0.002292 -0.008591 -P 7.28673 13.27378 4.27936 0.005918 -0.003983 0.001457 -P 4.41211 13.14916 7.32735 0.002292 -0.002292 -0.008591 -P 7.28673 4.28749 13.28192 0.005918 0.003983 -0.001457 -P 4.28749 7.28673 13.28192 0.003983 0.005918 -0.001457 -P 10.27455 4.28749 4.27936 -0.005918 0.003983 0.001457 -P 4.28749 10.27455 4.27936 0.003983 -0.005918 0.001457 -P 4.41211 4.41211 10.23393 0.002292 0.002292 0.008591 -P 16.09695 10.24383 10.24341 -0.001929 -0.000569 -0.000641 -P 10.24383 16.09695 10.24341 -0.000569 -0.001929 -0.000641 -P 10.25001 10.25001 16.11194 -4.9e-5 -4.9e-5 -0.000512 -P 16.09695 7.31744 7.31786 -0.001929 0.000569 0.000641 -P 13.17397 13.17397 4.3881 -0.001492 -0.001492 0.000752 -P 13.17397 4.3873 13.17318 -0.001492 0.001492 -0.000752 -P 7.31744 16.09695 7.31786 0.000569 -0.001929 0.000641 -P 7.31126 7.31126 16.11194 4.9e-5 4.9e-5 -0.000512 -P 4.3873 13.17397 13.17318 0.001492 -0.001492 -0.000752 -P 10.25001 7.31126 1.44933 -4.9e-5 4.9e-5 0.000512 -P 7.31126 10.25001 1.44933 4.9e-5 -4.9e-5 0.000512 -P 10.24383 1.46432 7.31786 -0.000569 0.001929 0.000641 -P 7.31744 1.46432 10.24341 0.000569 0.001929 -0.000641 -P 1.46432 10.24383 7.31786 0.001929 -0.000569 0.000641 -P 1.46432 7.31744 10.24341 0.001929 0.000569 -0.000641 -P 4.3873 4.3873 4.3881 0.001492 0.001492 0.000752 -P 16.09602 13.17243 7.32313 -0.002721 -0.001745 -0.000486 -P 13.17243 16.09602 7.32313 -0.001745 -0.002721 -0.000486 -P 16.09678 7.31092 13.1627 0.000273 0.000133 -0.000502 -P 13.19697 7.30935 16.11954 -0.001574 -0.000176 -0.001164 -P 7.31092 16.09678 13.1627 0.000133 0.000273 -0.000502 -P 7.30935 13.19697 16.11954 -0.000176 -0.001574 -0.001164 -P 16.09678 10.25036 4.39857 0.000273 -0.000133 0.000502 -P 16.09602 4.38885 10.23814 -0.002721 0.001745 0.000486 -P 10.25036 16.09678 4.39857 -0.000133 0.000273 0.000502 -P 10.25193 4.3643 16.11954 0.000176 0.001574 -0.001164 -P 4.38885 16.09602 10.23814 0.001745 -0.002721 0.000486 -P 4.3643 10.25193 16.11954 0.001574 0.000176 -0.001164 -P 13.19697 10.25193 1.44174 -0.001574 0.000176 0.001164 -P 10.25193 13.19697 1.44174 0.000176 -0.001574 0.001164 -P 13.17243 1.46525 10.23814 -0.001745 0.002721 0.000486 -P 10.25036 1.4645 13.1627 -0.000133 -0.000273 -0.000502 -P 1.46525 13.17243 10.23814 0.002721 -0.001745 0.000486 -P 1.4645 10.25036 13.1627 -0.000273 -0.000133 -0.000502 -P 7.30935 4.3643 1.44174 -0.000176 0.001574 0.001164 -P 7.31092 1.4645 4.39857 0.000133 -0.000273 0.000502 -P 4.3643 7.30935 1.44174 0.001574 -0.000176 0.001164 -P 4.38885 1.46525 7.32313 0.001745 0.002721 -0.000486 -P 1.4645 7.31092 4.39857 -0.000273 0.000133 0.000502 -P 1.46525 4.38885 7.32313 0.002721 0.001745 -0.000486 -P 16.10049 13.1823 13.15958 0.000564 -0.000974 0.000373 -P 13.1823 16.10049 13.15958 -0.000974 0.000564 0.000373 -P 13.19123 13.19123 16.10567 0.001771 0.001771 0.002619 -P 16.10049 4.37897 4.4017 0.000564 0.000974 -0.000373 -P 4.37897 16.10049 4.4017 0.000974 0.000564 -0.000373 -P 4.37004 4.37004 16.10567 -0.001771 -0.001771 0.002619 -P 13.19123 4.37004 1.4556 0.001771 -0.001771 -0.002619 -P 13.1823 1.46079 4.4017 -0.000974 -0.000564 -0.000373 -P 4.37004 13.19123 1.4556 -0.001771 0.001771 -0.002619 -P 1.46079 13.1823 4.4017 -0.000564 -0.000974 -0.000373 -P 4.37897 1.46079 13.15958 0.000974 -0.000564 0.000373 -P 1.46079 4.37897 13.15958 -0.000564 0.000974 0.000373 -P 16.0959 16.0959 10.23824 -0.000655 -0.000655 -0.000568 -P 16.13498 10.26499 16.11516 -0.000191 0.00031 0.000434 -P 10.26499 16.13498 16.11516 0.00031 -0.000191 0.000434 -P 16.13498 7.29628 1.44612 -0.000191 -0.00031 -0.000434 -P 16.0959 1.46537 7.32304 -0.000655 0.000655 0.000568 -P 7.29628 16.13498 1.44612 -0.00031 -0.000191 -0.000434 -P 1.46537 16.0959 7.32304 0.000655 -0.000655 0.000568 -P 7.29628 1.42629 16.11516 -0.00031 0.000191 0.000434 -P 1.42629 7.29628 16.11516 0.000191 -0.00031 0.000434 -P 10.26499 1.42629 1.44612 0.00031 0.000191 -0.000434 -P 1.42629 10.26499 1.44612 0.000191 0.00031 -0.000434 -P 1.46537 1.46537 10.23824 0.000655 0.000655 -0.000568 -P 16.10168 16.10168 4.39713 -0.000663 -0.000663 0.001447 -P 16.10503 4.37856 16.08887 -0.000827 0.000481 -0.000279 -P 16.10503 13.18271 1.47241 -0.000827 -0.000481 0.000279 -P 4.37856 16.10503 16.08887 0.000481 -0.000827 -0.000279 -P 13.18271 16.10503 1.47241 -0.000481 -0.000827 0.000279 -P 16.10168 1.4596 13.16415 -0.000663 0.000663 -0.001447 -P 13.18271 1.45625 16.08887 -0.000481 0.000827 -0.000279 -P 1.4596 16.10168 13.16415 0.000663 -0.000663 -0.001447 -P 1.45625 13.18271 16.08887 0.000827 -0.000481 -0.000279 -P 4.37856 1.45625 1.47241 0.000481 0.000827 0.000279 -P 1.45625 4.37856 1.47241 0.000827 0.000481 0.000279 -P 1.4596 1.4596 4.39713 0.000663 0.000663 0.001447 -P 16.10107 16.10107 16.0964 -0.000172 -0.000172 -0.000906 -P 16.10107 1.4602 1.46487 -0.000172 0.000172 0.000906 -P 1.4602 16.10107 1.46487 0.000172 -0.000172 0.000906 -P 1.4602 1.4602 16.0964 0.000172 0.000172 -0.000906 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41729706 stress="-4.62773 0.0 -0.0 0.0 -4.62773 0.0 -0.0 0.0 -1.95636" pbc="T T T" -In 8.78064 8.78064 10.06709 -0.0 0.0 0.007666 -In 8.78064 8.78064 7.49419 -0.0 0.0 -0.007666 -In 11.66512 11.66512 8.78601 -0.001561 -0.001561 0.006983 -In 11.86553 8.74111 11.90451 -0.001073 -0.000768 0.004951 -In 8.74111 11.86553 11.90451 -0.000768 -0.001073 0.004951 -In 11.86553 8.82016 5.65676 -0.001073 0.000768 -0.004951 -In 11.66512 5.89616 8.77526 -0.001561 0.001561 -0.006983 -In 8.82016 11.86553 5.65676 0.000768 -0.001073 -0.004951 -In 8.82016 5.69574 11.90451 0.000768 0.001073 0.004951 -In 5.89616 11.66512 8.77526 0.001561 -0.001561 -0.006983 -In 5.69574 8.82016 11.90451 0.001073 0.000768 0.004951 -In 8.74111 5.69574 5.65676 -0.000768 0.001073 -0.004951 -In 5.69574 8.74111 5.65676 0.001073 -0.000768 -0.004951 -In 5.89616 5.89616 8.78601 0.001561 0.001561 0.006983 -In 14.63862 8.78064 8.78064 -0.004631 0.0 -0.0 -In 8.78064 14.63862 8.78064 -0.0 -0.004631 -0.0 -In 8.78064 8.78064 14.66838 -0.0 0.0 -0.000345 -In 8.78064 8.78064 2.8929 -0.0 0.0 0.000345 -In 8.78064 2.92265 8.78064 -0.0 0.004631 -0.0 -In 2.92265 8.78064 8.78064 0.004631 0.0 -0.0 -In 14.64045 11.71417 11.70402 -0.002333 0.000114 0.000827 -In 11.71417 14.64045 11.70402 0.000114 -0.002333 0.000827 -In 11.72002 11.72002 14.66855 0.002024 0.002024 -0.000373 -In 14.63004 11.7165 5.86194 -0.001918 -0.006575 -0.000176 -In 11.7165 14.63004 5.86194 -0.006575 -0.001918 -0.000176 -In 14.63004 5.84477 11.69933 -0.001918 0.006575 0.000176 -In 11.73545 5.82582 14.68319 0.001338 -0.001338 0.001376 -In 5.84477 14.63004 11.69933 0.006575 -0.001918 0.000176 -In 5.82582 11.73545 14.68319 -0.001338 0.001338 0.001376 -In 14.64045 5.8471 5.85725 -0.002333 -0.000114 -0.000827 -In 11.73545 11.73545 2.87808 0.001338 0.001338 -0.001376 -In 11.7165 2.93124 11.69933 -0.006575 0.001918 0.000176 -In 5.8471 14.64045 5.85725 -0.000114 -0.002333 -0.000827 -In 5.84125 5.84125 14.66855 -0.002024 -0.002024 -0.000373 -In 2.93124 11.7165 11.69933 0.001918 -0.006575 0.000176 -In 11.72002 5.84125 2.89273 0.002024 -0.002024 0.000373 -In 11.71417 2.92083 5.85725 0.000114 0.002333 -0.000827 -In 5.84125 11.72002 2.89273 -0.002024 0.002024 0.000373 -In 2.92083 11.71417 5.85725 0.002333 0.000114 -0.000827 -In 5.8471 2.92083 11.70402 -0.000114 0.002333 0.000827 -In 2.92083 5.8471 11.70402 0.002333 -0.000114 0.000827 -In 5.82582 5.82582 2.87808 -0.001338 -0.001338 -0.001376 -In 5.84477 2.93124 5.86194 0.006575 0.001918 -0.000176 -In 2.93124 5.84477 5.86194 0.001918 0.006575 -0.000176 -In 14.62628 14.62628 8.78901 -0.001178 -0.001178 0.001186 -In 14.70291 8.76597 14.69642 0.002984 -0.003951 0.001282 -In 8.76597 14.70291 14.69642 -0.003951 0.002984 0.001282 -In 14.70291 8.79531 2.86486 0.002984 0.003951 -0.001282 -In 14.62628 2.935 8.77227 -0.001178 0.001178 -0.001186 -In 8.79531 14.70291 2.86486 0.003951 0.002984 -0.001282 -In 8.79531 2.85836 14.69642 0.003951 -0.002984 0.001282 -In 2.935 14.62628 8.77227 0.001178 -0.001178 -0.001186 -In 2.85836 8.79531 14.69642 -0.002984 0.003951 0.001282 -In 8.76597 2.85836 2.86486 -0.003951 -0.002984 -0.001282 -In 2.85836 8.76597 2.86486 -0.002984 -0.003951 -0.001282 -In 2.935 2.935 8.78901 0.001178 0.001178 0.001186 -In -0.0 11.70752 8.78064 -0.0 -0.001641 -0.0 -In -0.0 8.78064 11.70892 -0.0 0.0 -0.002586 -In 11.70752 -0.0 8.78064 -0.001641 0.0 -0.0 -In 8.78064 -0.0 11.70892 -0.0 0.0 -0.002586 -In 11.72392 8.78064 -0.0 -0.00227 0.0 -0.0 -In 8.78064 11.72392 -0.0 -0.0 -0.00227 -0.0 -In -0.0 8.78064 5.85235 -0.0 0.0 0.002586 -In -0.0 5.85376 8.78064 -0.0 0.001641 -0.0 -In 8.78064 -0.0 5.85235 -0.0 0.0 0.002586 -In 5.85376 -0.0 8.78064 0.001641 0.0 -0.0 -In 8.78064 5.83735 -0.0 -0.0 0.00227 -0.0 -In 5.83735 8.78064 -0.0 0.00227 0.0 -0.0 -In 14.64389 14.64389 14.62703 -0.000257 -0.000257 -0.000823 -In 14.64274 14.64274 2.93283 -0.001975 -0.001975 -0.00034 -In 14.64274 2.91853 14.62844 -0.001975 0.001975 0.00034 -In 2.91853 14.64274 14.62844 0.001975 -0.001975 0.00034 -In 14.64389 2.91739 2.93424 -0.000257 0.000257 0.000823 -In 2.91739 14.64389 2.93424 0.000257 -0.000257 0.000823 -In 2.91739 2.91739 14.62703 0.000257 0.000257 -0.000823 -In 2.91853 2.91853 2.93283 0.001975 0.001975 -0.00034 -In 0.00346 14.64089 11.69962 0.000206 -0.002579 -0.001183 -In 0.00438 11.72138 14.61844 -3.6e-5 -0.001844 0.000514 -In 14.64089 0.00346 11.69962 -0.002579 0.000206 -0.001183 -In 14.65608 11.7268 17.5565 0.000205 -0.000129 -0.001008 -In 11.72138 0.00438 14.61844 -0.001844 -3.6e-5 0.000514 -In 11.7268 14.65608 17.5565 -0.000129 0.000205 -0.001008 -In 17.55781 14.64089 5.86166 -0.000206 -0.002579 0.001183 -In 14.64089 17.55781 5.86166 -0.002579 -0.000206 0.001183 -In 17.55689 5.83989 14.61844 3.6e-5 0.001844 0.000514 -In 14.65608 5.83448 0.00478 0.000205 0.000129 0.001008 -In 17.55689 11.72138 2.94284 3.6e-5 -0.001844 -0.000514 -In 5.83989 17.55689 14.61844 0.001844 3.6e-5 0.000514 -In 5.83448 14.65608 0.00478 0.000129 0.000205 0.001008 -In 11.72138 17.55689 2.94284 -0.001844 3.6e-5 -0.000514 -In 17.55781 2.92039 11.69962 -0.000206 0.002579 -0.001183 -In 11.7268 2.90519 0.00478 -0.000129 -0.000205 0.001008 -In 0.00438 5.83989 2.94284 -3.6e-5 0.001844 -0.000514 -In 2.92039 17.55781 11.69962 0.002579 -0.000206 -0.001183 -In 0.00346 2.92039 5.86166 0.000206 0.002579 0.001183 -In 2.90519 11.7268 0.00478 -0.000205 -0.000129 0.001008 -In 5.83989 0.00438 2.94284 0.001844 -3.6e-5 -0.000514 -In 2.92039 0.00346 5.86166 0.002579 0.000206 0.001183 -In 5.83448 2.90519 17.5565 0.000129 -0.000205 -0.001008 -In 2.90519 5.83448 17.5565 -0.000205 0.000129 -0.001008 -In -0.0 -0.0 8.78064 -0.0 0.0 -0.0 -In -0.0 8.78064 -0.0 -0.0 0.0 -0.0 -In 8.78064 -0.0 -0.0 -0.0 0.0 -0.0 -In -0.0 -0.0 14.6319 -0.0 0.0 0.000183 -In -0.0 14.64097 -0.0 -0.0 -0.000569 -0.0 -In 14.64097 -0.0 -0.0 -0.000569 0.0 -0.0 -In -0.0 -0.0 2.92938 -0.0 0.0 -0.000183 -In -0.0 2.92031 -0.0 -0.0 0.000569 -0.0 -In 2.92031 -0.0 -0.0 0.000569 0.0 -0.0 -P 10.46045 10.46045 10.70435 0.039161 0.039161 0.023905 -P 10.46045 7.10082 6.85692 0.039161 -0.039161 -0.023905 -P 7.10082 10.46045 6.85692 -0.039161 0.039161 -0.023905 -P 7.10082 7.10082 10.70435 -0.039161 -0.039161 0.023905 -P 13.15594 10.22899 7.313 -0.003401 0.003895 -0.002619 -P 13.15594 7.33229 10.24828 -0.003401 -0.003895 0.002619 -P 10.22899 13.15594 7.313 0.003895 -0.003401 -0.002619 -P 10.26429 7.29699 13.23599 -0.000454 0.000454 0.004561 -P 7.33229 13.15594 10.24828 -0.003895 -0.003401 0.002619 -P 7.29699 10.26429 13.23599 0.000454 -0.000454 0.004561 -P 10.26429 10.26429 4.32529 -0.000454 -0.000454 -0.004561 -P 10.22899 4.40533 10.24828 0.003895 0.003401 0.002619 -P 4.40533 10.22899 10.24828 0.003401 0.003895 0.002619 -P 7.29699 7.29699 4.32529 0.000454 0.000454 -0.004561 -P 7.33229 4.40533 7.313 -0.003895 0.003401 -0.002619 -P 4.40533 7.33229 7.313 0.003401 -0.003895 -0.002619 -P 13.14912 13.14912 10.23386 -0.001023 -0.001023 0.008512 -P 13.27379 10.27447 13.2819 -0.003447 -0.003245 -0.000751 -P 10.27447 13.27379 13.2819 -0.003245 -0.003447 -0.000751 -P 13.27379 7.2868 4.27938 -0.003447 0.003245 0.000751 -P 13.14912 4.41216 7.32742 -0.001023 0.001023 -0.008512 -P 7.2868 13.27379 4.27938 0.003245 -0.003447 0.000751 -P 4.41216 13.14912 7.32742 0.001023 -0.001023 -0.008512 -P 7.2868 4.28748 13.2819 0.003245 0.003447 -0.000751 -P 4.28748 7.2868 13.2819 0.003447 0.003245 -0.000751 -P 10.27447 4.28748 4.27938 -0.003245 0.003447 0.000751 -P 4.28748 10.27447 4.27938 0.003447 -0.003245 0.000751 -P 4.41216 4.41216 10.23386 0.001023 0.001023 0.008512 -P 16.09693 10.24385 10.24341 -0.001221 -0.000756 -0.000408 -P 10.24385 16.09693 10.24341 -0.000756 -0.001221 -0.000408 -P 10.25 10.25 16.1119 0.00037 0.00037 0.00052 -P 16.09693 7.31743 7.31787 -0.001221 0.000756 0.000408 -P 13.17395 13.17395 4.38814 -0.000694 -0.000694 -0.000181 -P 13.17395 4.38733 13.17314 -0.000694 0.000694 0.000181 -P 7.31743 16.09693 7.31787 0.000756 -0.001221 0.000408 -P 7.31128 7.31128 16.1119 -0.00037 -0.00037 0.00052 -P 4.38733 13.17395 13.17314 0.000694 -0.000694 0.000181 -P 10.25 7.31128 1.44938 0.00037 -0.00037 -0.00052 -P 7.31128 10.25 1.44938 -0.00037 0.00037 -0.00052 -P 10.24385 1.46434 7.31787 -0.000756 0.001221 0.000408 -P 7.31743 1.46434 10.24341 0.000756 0.001221 -0.000408 -P 1.46434 10.24385 7.31787 0.001221 -0.000756 0.000408 -P 1.46434 7.31743 10.24341 0.001221 0.000756 -0.000408 -P 4.38733 4.38733 4.38814 0.000694 0.000694 -0.000181 -P 16.09602 13.1724 7.32316 -0.002222 -0.000854 -0.000894 -P 13.1724 16.09602 7.32316 -0.000854 -0.002222 -0.000894 -P 16.09681 7.31092 13.16267 -0.000364 -2.3e-5 0.000251 -P 13.19693 7.30935 16.11956 -0.000463 -0.000302 -0.001542 -P 7.31092 16.09681 13.16267 -2.3e-5 -0.000364 0.000251 -P 7.30935 13.19693 16.11956 -0.000302 -0.000463 -0.001542 -P 16.09681 10.25035 4.3986 -0.000364 2.3e-5 -0.000251 -P 16.09602 4.38888 10.23812 -0.002222 0.000854 0.000894 -P 10.25035 16.09681 4.3986 2.3e-5 -0.000364 -0.000251 -P 10.25192 4.36434 16.11956 0.000302 0.000463 -0.001542 -P 4.38888 16.09602 10.23812 0.000854 -0.002222 0.000894 -P 4.36434 10.25192 16.11956 0.000463 0.000302 -0.001542 -P 13.19693 10.25192 1.44171 -0.000463 0.000302 0.001542 -P 10.25192 13.19693 1.44171 0.000302 -0.000463 0.001542 -P 13.1724 1.46525 10.23812 -0.000854 0.002222 0.000894 -P 10.25035 1.46447 13.16267 2.3e-5 0.000364 0.000251 -P 1.46525 13.1724 10.23812 0.002222 -0.000854 0.000894 -P 1.46447 10.25035 13.16267 0.000364 2.3e-5 0.000251 -P 7.30935 4.36434 1.44171 -0.000302 0.000463 0.001542 -P 7.31092 1.46447 4.3986 -2.3e-5 0.000364 -0.000251 -P 4.36434 7.30935 1.44171 0.000463 -0.000302 0.001542 -P 4.38888 1.46525 7.32316 0.000854 0.002222 -0.000894 -P 1.46447 7.31092 4.3986 0.000364 -2.3e-5 -0.000251 -P 1.46525 4.38888 7.32316 0.002222 0.000854 -0.000894 -P 16.10046 13.1823 13.15955 0.000966 -0.000662 0.000957 -P 13.1823 16.10046 13.15955 -0.000662 0.000966 0.000957 -P 13.19119 13.19119 16.10564 0.002294 0.002294 0.002852 -P 16.10046 4.37898 4.40173 0.000966 0.000662 -0.000957 -P 4.37898 16.10046 4.40173 0.000662 0.000966 -0.000957 -P 4.37008 4.37008 16.10564 -0.002294 -0.002294 0.002852 -P 13.19119 4.37008 1.45563 0.002294 -0.002294 -0.002852 -P 13.1823 1.46081 4.40173 -0.000662 -0.000966 -0.000957 -P 4.37008 13.19119 1.45563 -0.002294 0.002294 -0.002852 -P 1.46081 13.1823 4.40173 -0.000966 -0.000662 -0.000957 -P 4.37898 1.46081 13.15955 0.000662 -0.000966 0.000957 -P 1.46081 4.37898 13.15955 -0.000966 0.000662 0.000957 -P 16.09589 16.09589 10.23826 -0.000345 -0.000345 -0.000923 -P 16.13498 10.26494 16.11515 -9.1e-5 0.001277 0.000539 -P 10.26494 16.13498 16.11515 0.001277 -9.1e-5 0.000539 -P 16.13498 7.29633 1.44612 -9.1e-5 -0.001277 -0.000539 -P 16.09589 1.46538 7.32302 -0.000345 0.000345 0.000923 -P 7.29633 16.13498 1.44612 -0.001277 -9.1e-5 -0.000539 -P 1.46538 16.09589 7.32302 0.000345 -0.000345 0.000923 -P 7.29633 1.42629 16.11515 -0.001277 9.1e-5 0.000539 -P 1.42629 7.29633 16.11515 9.1e-5 -0.001277 0.000539 -P 10.26494 1.42629 1.44612 0.001277 9.1e-5 -0.000539 -P 1.42629 10.26494 1.44612 9.1e-5 0.001277 -0.000539 -P 1.46538 1.46538 10.23826 0.000345 0.000345 -0.000923 -P 16.10167 16.10167 4.39713 -0.000454 -0.000454 0.00117 -P 16.10503 4.37858 16.08886 -0.000822 2.8e-5 -0.000134 -P 16.10503 13.1827 1.47241 -0.000822 -2.8e-5 0.000134 -P 4.37858 16.10503 16.08886 2.8e-5 -0.000822 -0.000134 -P 13.1827 16.10503 1.47241 -2.8e-5 -0.000822 0.000134 -P 16.10167 1.4596 13.16415 -0.000454 0.000454 -0.00117 -P 13.1827 1.45624 16.08886 -2.8e-5 0.000822 -0.000134 -P 1.4596 16.10167 13.16415 0.000454 -0.000454 -0.00117 -P 1.45624 13.1827 16.08886 0.000822 -2.8e-5 -0.000134 -P 4.37858 1.45624 1.47241 2.8e-5 0.000822 0.000134 -P 1.45624 4.37858 1.47241 0.000822 2.8e-5 0.000134 -P 1.4596 1.4596 4.39713 0.000454 0.000454 0.00117 -P 16.10107 16.10107 16.09641 -3.3e-5 -3.3e-5 -0.001027 -P 16.10107 1.46021 1.46486 -3.3e-5 3.3e-5 0.001027 -P 1.46021 16.10107 1.46486 3.3e-5 -3.3e-5 0.001027 -P 1.46021 1.46021 16.09641 3.3e-5 3.3e-5 -0.001027 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41787923 stress="-4.64516 0.0 -0.0 0.0 -4.64516 0.0 -0.0 0.0 -1.96448" pbc="T T T" -In 8.78064 8.78064 10.06763 0.0 0.0 0.005834 -In 8.78064 8.78064 7.49365 0.0 0.0 -0.005834 -In 11.66505 11.66505 8.78634 0.001134 0.001134 0.002958 -In 11.86548 8.74107 11.90474 -0.00068 -0.002895 0.003323 -In 8.74107 11.86548 11.90474 -0.002895 -0.00068 0.003323 -In 11.86548 8.8202 5.65653 -0.00068 0.002895 -0.003323 -In 11.66505 5.89623 8.77493 0.001134 -0.001134 -0.002958 -In 8.8202 11.86548 5.65653 0.002895 -0.00068 -0.003323 -In 8.8202 5.69579 11.90474 0.002895 0.00068 0.003323 -In 5.89623 11.66505 8.77493 -0.001134 0.001134 -0.002958 -In 5.69579 8.8202 11.90474 0.00068 0.002895 0.003323 -In 8.74107 5.69579 5.65653 -0.002895 0.00068 -0.003323 -In 5.69579 8.74107 5.65653 0.00068 -0.002895 -0.003323 -In 5.89623 5.89623 8.78634 -0.001134 -0.001134 0.002958 -In 14.63841 8.78064 8.78064 -0.004908 0.0 0.0 -In 8.78064 14.63841 8.78064 0.0 -0.004908 0.0 -In 8.78064 8.78064 14.66836 0.0 0.0 0.001625 -In 8.78064 8.78064 2.89291 0.0 0.0 -0.001625 -In 8.78064 2.92287 8.78064 0.0 0.004908 0.0 -In 2.92287 8.78064 8.78064 0.004908 0.0 0.0 -In 14.64034 11.71418 11.70406 -0.001189 -0.001036 0.001955 -In 11.71418 14.64034 11.70406 -0.001036 -0.001189 0.001955 -In 11.72011 11.72011 14.66853 0.001845 0.001845 0.000296 -In 14.62995 11.71619 5.86194 -0.001281 -0.003711 -0.000641 -In 11.71619 14.62995 5.86194 -0.003711 -0.001281 -0.000641 -In 14.62995 5.84508 11.69934 -0.001281 0.003711 0.000641 -In 11.73551 5.82576 14.68326 0.001715 -0.001715 0.001288 -In 5.84508 14.62995 11.69934 0.003711 -0.001281 0.000641 -In 5.82576 11.73551 14.68326 -0.001715 0.001715 0.001288 -In 14.64034 5.8471 5.85722 -0.001189 0.001036 -0.001955 -In 11.73551 11.73551 2.87802 0.001715 0.001715 -0.001288 -In 11.71619 2.93133 11.69934 -0.003711 0.001281 0.000641 -In 5.8471 14.64034 5.85722 0.001036 -0.001189 -0.001955 -In 5.84116 5.84116 14.66853 -0.001845 -0.001845 0.000296 -In 2.93133 11.71619 11.69934 0.001281 -0.003711 0.000641 -In 11.72011 5.84116 2.89275 0.001845 -0.001845 -0.000296 -In 11.71418 2.92094 5.85722 -0.001036 0.001189 -0.001955 -In 5.84116 11.72011 2.89275 -0.001845 0.001845 -0.000296 -In 2.92094 11.71418 5.85722 0.001189 -0.001036 -0.001955 -In 5.8471 2.92094 11.70406 0.001036 0.001189 0.001955 -In 2.92094 5.8471 11.70406 0.001189 0.001036 0.001955 -In 5.82576 5.82576 2.87802 -0.001715 -0.001715 -0.001288 -In 5.84508 2.93133 5.86194 0.003711 0.001281 -0.000641 -In 2.93133 5.84508 5.86194 0.001281 0.003711 -0.000641 -In 14.62622 14.62622 8.78906 -0.001664 -0.001664 0.001825 -In 14.70305 8.76578 14.69648 0.001762 -0.001554 0.000742 -In 8.76578 14.70305 14.69648 -0.001554 0.001762 0.000742 -In 14.70305 8.7955 2.8648 0.001762 0.001554 -0.000742 -In 14.62622 2.93505 8.77221 -0.001664 0.001664 -0.001825 -In 8.7955 14.70305 2.8648 0.001554 0.001762 -0.000742 -In 8.7955 2.85822 14.69648 0.001554 -0.001762 0.000742 -In 2.93505 14.62622 8.77221 0.001664 -0.001664 -0.001825 -In 2.85822 8.7955 14.69648 -0.001762 0.001554 0.000742 -In 8.76578 2.85822 2.8648 -0.001554 -0.001762 -0.000742 -In 2.85822 8.76578 2.8648 -0.001762 -0.001554 -0.000742 -In 2.93505 2.93505 8.78906 0.001664 0.001664 0.001825 -In -0.0 11.70744 8.78064 0.0 -0.000667 0.0 -In -0.0 8.78064 11.7088 0.0 0.0 -0.001768 -In 11.70744 -0.0 8.78064 -0.000667 0.0 0.0 -In 8.78064 -0.0 11.7088 0.0 0.0 -0.001768 -In 11.72381 8.78064 -0.0 -0.001175 0.0 0.0 -In 8.78064 11.72381 -0.0 0.0 -0.001175 0.0 -In -0.0 8.78064 5.85247 0.0 0.0 0.001768 -In -0.0 5.85384 8.78064 0.0 0.000667 0.0 -In 8.78064 -0.0 5.85247 0.0 0.0 0.001768 -In 5.85384 -0.0 8.78064 0.000667 0.0 0.0 -In 8.78064 5.83746 -0.0 0.0 0.001175 0.0 -In 5.83746 8.78064 -0.0 0.001175 0.0 0.0 -In 14.64387 14.64387 14.627 0.000133 0.000133 -0.000838 -In 14.64265 14.64265 2.93282 -0.001216 -0.001216 0.000297 -In 14.64265 2.91863 14.62846 -0.001216 0.001216 -0.000297 -In 2.91863 14.64265 14.62846 0.001216 -0.001216 -0.000297 -In 14.64387 2.9174 2.93428 0.000133 -0.000133 0.000838 -In 2.9174 14.64387 2.93428 -0.000133 0.000133 0.000838 -In 2.9174 2.9174 14.627 -0.000133 -0.000133 -0.000838 -In 2.91863 2.91863 2.93282 0.001216 0.001216 0.000297 -In 0.00347 14.64077 11.69956 0.000254 -0.001668 -0.001096 -In 0.00438 11.72129 14.61846 0.000305 -0.000883 0.000495 -In 14.64077 0.00347 11.69956 -0.001668 0.000254 -0.001096 -In 14.65609 11.72679 17.55645 3.8e-5 -0.000202 1.1e-5 -In 11.72129 0.00438 14.61846 -0.000883 0.000305 0.000495 -In 11.72679 14.65609 17.55645 -0.000202 3.8e-5 1.1e-5 -In 17.5578 14.64077 5.86172 -0.000254 -0.001668 0.001096 -In 14.64077 17.5578 5.86172 -0.001668 -0.000254 0.001096 -In 17.55689 5.83998 14.61846 -0.000305 0.000883 0.000495 -In 14.65609 5.83449 0.00482 3.8e-5 0.000202 -1.1e-5 -In 17.55689 11.72129 2.94281 -0.000305 -0.000883 -0.000495 -In 5.83998 17.55689 14.61846 0.000883 -0.000305 0.000495 -In 5.83449 14.65609 0.00482 0.000202 3.8e-5 -1.1e-5 -In 11.72129 17.55689 2.94281 -0.000883 -0.000305 -0.000495 -In 17.5578 2.92051 11.69956 -0.000254 0.001668 -0.001096 -In 11.72679 2.90519 0.00482 -0.000202 -3.8e-5 -1.1e-5 -In 0.00438 5.83998 2.94281 0.000305 0.000883 -0.000495 -In 2.92051 17.5578 11.69956 0.001668 -0.000254 -0.001096 -In 0.00347 2.92051 5.86172 0.000254 0.001668 0.001096 -In 2.90519 11.72679 0.00482 -3.8e-5 -0.000202 -1.1e-5 -In 5.83998 0.00438 2.94281 0.000883 0.000305 -0.000495 -In 2.92051 0.00347 5.86172 0.001668 0.000254 0.001096 -In 5.83449 2.90519 17.55645 0.000202 -3.8e-5 1.1e-5 -In 2.90519 5.83449 17.55645 -3.8e-5 0.000202 1.1e-5 -In -0.0 -0.0 8.78064 0.0 0.0 0.0 -In -0.0 8.78064 -0.0 0.0 0.0 0.0 -In 8.78064 -0.0 -0.0 0.0 0.0 0.0 -In -0.0 -0.0 14.63191 0.0 0.0 -0.000625 -In -0.0 14.64094 -0.0 0.0 -0.000117 0.0 -In 14.64094 -0.0 -0.0 -0.000117 0.0 0.0 -In -0.0 -0.0 2.92937 0.0 0.0 0.000625 -In -0.0 2.92033 -0.0 0.0 0.000117 0.0 -In 2.92033 -0.0 -0.0 0.000117 0.0 0.0 -P 10.46227 10.46227 10.70546 0.023224 0.023224 0.019153 -P 10.46227 7.099 6.85581 0.023224 -0.023224 -0.019153 -P 7.099 10.46227 6.85581 -0.023224 0.023224 -0.019153 -P 7.099 7.099 10.70546 -0.023224 -0.023224 0.019153 -P 13.15578 10.22917 7.31287 -0.004316 0.001767 -0.000901 -P 13.15578 7.33211 10.2484 -0.004316 -0.001767 0.000901 -P 10.22917 13.15578 7.31287 0.001767 -0.004316 -0.000901 -P 10.26427 7.29701 13.2362 -0.000576 0.000576 0.00339 -P 7.33211 13.15578 10.2484 -0.001767 -0.004316 0.000901 -P 7.29701 10.26427 13.2362 0.000576 -0.000576 0.00339 -P 10.26427 10.26427 4.32508 -0.000576 -0.000576 -0.00339 -P 10.22917 4.40549 10.2484 0.001767 0.004316 0.000901 -P 4.40549 10.22917 10.2484 0.004316 0.001767 0.000901 -P 7.29701 7.29701 4.32508 0.000576 0.000576 -0.00339 -P 7.33211 4.40549 7.31287 -0.001767 0.004316 -0.000901 -P 4.40549 7.33211 7.31287 0.004316 -0.001767 -0.000901 -P 13.14907 13.14907 10.23426 0.000282 0.000282 0.004693 -P 13.27363 10.27432 13.28186 -0.00019 -0.003027 0.001889 -P 10.27432 13.27363 13.28186 -0.003027 -0.00019 0.001889 -P 13.27363 7.28695 4.27941 -0.00019 0.003027 -0.001889 -P 13.14907 4.4122 7.32702 0.000282 -0.000282 -0.004693 -P 7.28695 13.27363 4.27941 0.003027 -0.00019 -0.001889 -P 4.4122 13.14907 7.32702 -0.000282 0.000282 -0.004693 -P 7.28695 4.28765 13.28186 0.003027 0.00019 0.001889 -P 4.28765 7.28695 13.28186 0.00019 0.003027 0.001889 -P 10.27432 4.28765 4.27941 -0.003027 0.00019 -0.001889 -P 4.28765 10.27432 4.27941 0.00019 -0.003027 -0.001889 -P 4.4122 4.4122 10.23426 -0.000282 -0.000282 0.004693 -P 16.09688 10.24381 10.24339 -0.001858 -0.000443 -0.000364 -P 10.24381 16.09688 10.24339 -0.000443 -0.001858 -0.000364 -P 10.25001 10.25001 16.11192 0.000586 0.000586 -0.000281 -P 16.09688 7.31746 7.31789 -0.001858 0.000443 0.000364 -P 13.17392 13.17392 4.38813 -0.000886 -0.000886 0.000851 -P 13.17392 4.38736 13.17315 -0.000886 0.000886 -0.000851 -P 7.31746 16.09688 7.31789 0.000443 -0.001858 0.000364 -P 7.31126 7.31126 16.11192 -0.000586 -0.000586 -0.000281 -P 4.38736 13.17392 13.17315 0.000886 -0.000886 -0.000851 -P 10.25001 7.31126 1.44935 0.000586 -0.000586 0.000281 -P 7.31126 10.25001 1.44935 -0.000586 0.000586 0.000281 -P 10.24381 1.4644 7.31789 -0.000443 0.001858 0.000364 -P 7.31746 1.4644 10.24339 0.000443 0.001858 -0.000364 -P 1.4644 10.24381 7.31789 0.001858 -0.000443 0.000364 -P 1.4644 7.31746 10.24339 0.001858 0.000443 -0.000364 -P 4.38736 4.38736 4.38813 0.000886 0.000886 0.000851 -P 16.09592 13.17236 7.32311 -0.002242 -0.001976 -0.000572 -P 13.17236 16.09592 7.32311 -0.001976 -0.002242 -0.000572 -P 16.09679 7.31092 13.16268 0.000809 0.000401 -0.000233 -P 13.19691 7.30934 16.11949 -0.000411 -0.000123 -7.7e-5 -P 7.31092 16.09679 13.16268 0.000401 0.000809 -0.000233 -P 7.30934 13.19691 16.11949 -0.000123 -0.000411 -7.7e-5 -P 16.09679 10.25035 4.39859 0.000809 -0.000401 0.000233 -P 16.09592 4.38891 10.23816 -0.002242 0.001976 0.000572 -P 10.25035 16.09679 4.39859 -0.000401 0.000809 0.000233 -P 10.25193 4.36436 16.11949 0.000123 0.000411 -7.7e-5 -P 4.38891 16.09592 10.23816 0.001976 -0.002242 0.000572 -P 4.36436 10.25193 16.11949 0.000411 0.000123 -7.7e-5 -P 13.19691 10.25193 1.44179 -0.000411 0.000123 7.7e-5 -P 10.25193 13.19691 1.44179 0.000123 -0.000411 7.7e-5 -P 13.17236 1.46536 10.23816 -0.001976 0.002242 0.000572 -P 10.25035 1.46449 13.16268 -0.000401 -0.000809 -0.000233 -P 1.46536 13.17236 10.23816 0.002242 -0.001976 0.000572 -P 1.46449 10.25035 13.16268 -0.000809 -0.000401 -0.000233 -P 7.30934 4.36436 1.44179 -0.000123 0.000411 7.7e-5 -P 7.31092 1.46449 4.39859 0.000401 -0.000809 0.000233 -P 4.36436 7.30934 1.44179 0.000411 -0.000123 7.7e-5 -P 4.38891 1.46536 7.32311 0.001976 0.002242 -0.000572 -P 1.46449 7.31092 4.39859 -0.000809 0.000401 0.000233 -P 1.46536 4.38891 7.32311 0.002242 0.001976 -0.000572 -P 16.10051 13.18226 13.15959 0.000398 -0.001148 0.000697 -P 13.18226 16.10051 13.15959 -0.001148 0.000398 0.000697 -P 13.1913 13.1913 16.10577 0.001448 0.001448 0.001391 -P 16.10051 4.37901 4.40168 0.000398 0.001148 -0.000697 -P 4.37901 16.10051 4.40168 0.001148 0.000398 -0.000697 -P 4.36997 4.36997 16.10577 -0.001448 -0.001448 0.001391 -P 13.1913 4.36997 1.4555 0.001448 -0.001448 -0.001391 -P 13.18226 1.46077 4.40168 -0.001148 -0.000398 -0.000697 -P 4.36997 13.1913 1.4555 -0.001448 0.001448 -0.001391 -P 1.46077 13.18226 4.40168 -0.000398 -0.001148 -0.000697 -P 4.37901 1.46077 13.15959 0.001148 -0.000398 0.000697 -P 1.46077 4.37901 13.15959 -0.000398 0.001148 0.000697 -P 16.09588 16.09588 10.23822 -0.000339 -0.000339 -0.00041 -P 16.13498 10.265 16.11518 -7.6e-5 8.8e-5 0.000387 -P 10.265 16.13498 16.11518 8.8e-5 -7.6e-5 0.000387 -P 16.13498 7.29627 1.4461 -7.6e-5 -8.8e-5 -0.000387 -P 16.09588 1.4654 7.32306 -0.000339 0.000339 0.00041 -P 7.29627 16.13498 1.4461 -8.8e-5 -7.6e-5 -0.000387 -P 1.4654 16.09588 7.32306 0.000339 -0.000339 0.00041 -P 7.29627 1.4263 16.11518 -8.8e-5 7.6e-5 0.000387 -P 1.4263 7.29627 16.11518 7.6e-5 -8.8e-5 0.000387 -P 10.265 1.4263 1.4461 8.8e-5 7.6e-5 -0.000387 -P 1.4263 10.265 1.4461 7.6e-5 8.8e-5 -0.000387 -P 1.4654 1.4654 10.23822 0.000339 0.000339 -0.00041 -P 16.10165 16.10165 4.39718 -0.000681 -0.000681 0.000818 -P 16.10499 4.37858 16.08885 -0.000424 0.000469 -6.8e-5 -P 16.10499 13.18269 1.47242 -0.000424 -0.000469 6.8e-5 -P 4.37858 16.10499 16.08885 0.000469 -0.000424 -6.8e-5 -P 13.18269 16.10499 1.47242 -0.000469 -0.000424 6.8e-5 -P 16.10165 1.45962 13.16409 -0.000681 0.000681 -0.000818 -P 13.18269 1.45628 16.08885 -0.000469 0.000424 -6.8e-5 -P 1.45962 16.10165 13.16409 0.000681 -0.000681 -0.000818 -P 1.45628 13.18269 16.08885 0.000424 -0.000469 -6.8e-5 -P 4.37858 1.45628 1.47242 0.000469 0.000424 6.8e-5 -P 1.45628 4.37858 1.47242 0.000424 0.000469 6.8e-5 -P 1.45962 1.45962 4.39718 0.000681 0.000681 0.000818 -P 16.10106 16.10106 16.09637 -0.000111 -0.000111 -0.000518 -P 16.10106 1.46021 1.46491 -0.000111 0.000111 0.000518 -P 1.46021 16.10106 1.46491 0.000111 -0.000111 0.000518 -P 1.46021 1.46021 16.09637 0.000111 0.000111 -0.000518 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41818985 stress="-4.67103 0.0 0.0 0.0 -4.67103 0.0 0.0 0.0 -1.97628" pbc="T T T" -In 8.78064 8.78064 10.06852 -0.0 -0.0 0.006594 -In 8.78064 8.78064 7.49276 -0.0 -0.0 -0.006594 -In 11.66492 11.66492 8.78689 0.005551 0.005551 -0.003417 -In 11.86539 8.74101 11.90512 -7.0e-6 -0.006307 0.000756 -In 8.74101 11.86539 11.90512 -0.006307 -7.0e-6 0.000756 -In 11.86539 8.82026 5.65615 -7.0e-6 0.006307 -0.000756 -In 11.66492 5.89635 8.77439 0.005551 -0.005551 0.003417 -In 8.82026 11.86539 5.65615 0.006307 -7.0e-6 -0.000756 -In 8.82026 5.69588 11.90512 0.006307 7.0e-6 0.000756 -In 5.89635 11.66492 8.77439 -0.005551 0.005551 0.003417 -In 5.69588 8.82026 11.90512 7.0e-6 0.006307 0.000756 -In 8.74101 5.69588 5.65615 -0.006307 7.0e-6 -0.000756 -In 5.69588 8.74101 5.65615 7.0e-6 -0.006307 -0.000756 -In 5.89635 5.89635 8.78689 -0.005551 -0.005551 -0.003417 -In 14.63805 8.78064 8.78064 -0.005341 -0.0 0.0 -In 8.78064 14.63805 8.78064 -0.0 -0.005341 0.0 -In 8.78064 8.78064 14.66833 -0.0 -0.0 0.00466 -In 8.78064 8.78064 2.89294 -0.0 -0.0 -0.00466 -In 8.78064 2.92323 8.78064 -0.0 0.005341 0.0 -In 2.92323 8.78064 8.78064 0.005341 -0.0 0.0 -In 14.64016 11.71419 11.70412 0.000573 -0.002881 0.003766 -In 11.71419 14.64016 11.70412 -0.002881 0.000573 0.003766 -In 11.72027 11.72027 14.6685 0.001587 0.001587 0.001247 -In 14.6298 11.71568 5.86192 -0.000508 0.000793 -0.001239 -In 11.71568 14.6298 5.86192 0.000793 -0.000508 -0.001239 -In 14.6298 5.84559 11.69935 -0.000508 -0.000793 0.001239 -In 11.73561 5.82566 14.68336 0.002215 -0.002215 0.001046 -In 5.84559 14.6298 11.69935 -0.000793 -0.000508 0.001239 -In 5.82566 11.73561 14.68336 -0.002215 0.002215 0.001046 -In 14.64016 5.84709 5.85715 0.000573 0.002881 -0.003766 -In 11.73561 11.73561 2.87791 0.002215 0.002215 -0.001046 -In 11.71568 2.93147 11.69935 0.000793 0.000508 0.001239 -In 5.84709 14.64016 5.85715 0.002881 0.000573 -0.003766 -In 5.841 5.841 14.6685 -0.001587 -0.001587 0.001247 -In 2.93147 11.71568 11.69935 0.000508 0.000793 0.001239 -In 11.72027 5.841 2.89278 0.001587 -0.001587 -0.001247 -In 11.71419 2.92112 5.85715 -0.002881 -0.000573 -0.003766 -In 5.841 11.72027 2.89278 -0.001587 0.001587 -0.001247 -In 2.92112 11.71419 5.85715 -0.000573 -0.002881 -0.003766 -In 5.84709 2.92112 11.70412 0.002881 -0.000573 0.003766 -In 2.92112 5.84709 11.70412 -0.000573 0.002881 0.003766 -In 5.82566 5.82566 2.87791 -0.002215 -0.002215 -0.001046 -In 5.84559 2.93147 5.86192 -0.000793 0.000508 -0.001239 -In 2.93147 5.84559 5.86192 0.000508 -0.000793 -0.001239 -In 14.62613 14.62613 8.78916 -0.002448 -0.002448 0.002923 -In 14.70328 8.76547 14.69658 -0.00037 0.002274 -0.000192 -In 8.76547 14.70328 14.69658 0.002274 -0.00037 -0.000192 -In 14.70328 8.7958 2.8647 -0.00037 -0.002274 0.000192 -In 14.62613 2.93514 8.77212 -0.002448 0.002448 -0.002923 -In 8.7958 14.70328 2.8647 -0.002274 -0.00037 0.000192 -In 8.7958 2.85799 14.69658 -0.002274 0.00037 -0.000192 -In 2.93514 14.62613 8.77212 0.002448 -0.002448 -0.002923 -In 2.85799 8.7958 14.69658 0.00037 -0.002274 -0.000192 -In 8.76547 2.85799 2.8647 0.002274 0.00037 0.000192 -In 2.85799 8.76547 2.8647 0.00037 0.002274 0.000192 -In 2.93514 2.93514 8.78916 0.002448 0.002448 0.002923 -In -0.0 11.70731 8.78064 -0.0 0.00086 0.0 -In -0.0 8.78064 11.7086 -0.0 -0.0 -0.000631 -In 11.70731 0.0 8.78064 0.00086 -0.0 0.0 -In 8.78064 0.0 11.7086 -0.0 -0.0 -0.000631 -In 11.72364 8.78064 -0.0 0.000559 -0.0 0.0 -In 8.78064 11.72364 -0.0 -0.0 0.000559 0.0 -In -0.0 8.78064 5.85268 -0.0 -0.0 0.000631 -In -0.0 5.85396 8.78064 -0.0 -0.00086 0.0 -In 8.78064 0.0 5.85268 -0.0 -0.0 0.000631 -In 5.85396 0.0 8.78064 -0.00086 -0.0 0.0 -In 8.78064 5.83764 -0.0 -0.0 -0.000559 0.0 -In 5.83764 8.78064 -0.0 -0.000559 -0.0 0.0 -In 14.64385 14.64385 14.62693 0.000736 0.000736 -0.000833 -In 14.64249 14.64249 2.93279 5.5e-5 5.5e-5 0.001217 -In 14.64249 2.91878 14.62848 5.5e-5 -5.5e-5 -0.001217 -In 2.91878 14.64249 14.62848 -5.5e-5 5.5e-5 -0.001217 -In 14.64385 2.91742 2.93434 0.000736 -0.000736 0.000833 -In 2.91742 14.64385 2.93434 -0.000736 0.000736 0.000833 -In 2.91742 2.91742 14.62693 -0.000736 -0.000736 -0.000833 -In 2.91878 2.91878 2.93279 -5.5e-5 -5.5e-5 0.001217 -In 0.00349 14.64057 11.69947 0.000384 -0.000283 -0.000953 -In 0.00438 11.72115 14.6185 0.000841 0.000613 0.000517 -In 14.64057 0.00349 11.69947 -0.000283 0.000384 -0.000953 -In 14.65611 11.72678 17.55637 -0.000244 -0.000297 0.001717 -In 11.72115 0.00438 14.6185 0.000613 0.000841 0.000517 -In 11.72678 14.65611 17.55637 -0.000297 -0.000244 0.001717 -In 17.55779 14.64057 5.86181 -0.000384 -0.000283 0.000953 -In 14.64057 17.55779 5.86181 -0.000283 -0.000384 0.000953 -In 17.55689 5.84012 14.6185 -0.000841 -0.000613 0.000517 -In 14.65611 5.8345 0.0049 -0.000244 0.000297 -0.001717 -In 17.55689 11.72115 2.94277 -0.000841 0.000613 -0.000517 -In 5.84012 17.55689 14.6185 -0.000613 -0.000841 0.000517 -In 5.8345 14.65611 0.0049 0.000297 -0.000244 -0.001717 -In 11.72115 17.55689 2.94277 0.000613 -0.000841 -0.000517 -In 17.55779 2.92071 11.69947 -0.000384 0.000283 -0.000953 -In 11.72678 2.90517 0.0049 -0.000297 0.000244 -0.001717 -In 0.00438 5.84012 2.94277 0.000841 -0.000613 -0.000517 -In 2.92071 17.55779 11.69947 0.000283 -0.000384 -0.000953 -In 0.00349 2.92071 5.86181 0.000384 0.000283 0.000953 -In 2.90517 11.72678 0.0049 0.000244 -0.000297 -0.001717 -In 5.84012 0.00438 2.94277 -0.000613 0.000841 -0.000517 -In 2.92071 0.00349 5.86181 0.000283 0.000384 0.000953 -In 5.8345 2.90517 17.55637 0.000297 0.000244 0.001717 -In 2.90517 5.8345 17.55637 0.000244 0.000297 0.001717 -In -0.0 0.0 8.78064 -0.0 -0.0 0.0 -In -0.0 8.78064 -0.0 -0.0 -0.0 0.0 -In 8.78064 0.0 -0.0 -0.0 -0.0 0.0 -In -0.0 0.0 14.63192 -0.0 -0.0 -0.001883 -In -0.0 14.6409 -0.0 -0.0 0.000362 0.0 -In 14.6409 0.0 -0.0 0.000362 -0.0 0.0 -In -0.0 0.0 2.92935 -0.0 -0.0 0.001883 -In -0.0 2.92038 -0.0 -0.0 -0.000362 0.0 -In 2.92038 0.0 -0.0 -0.000362 -0.0 0.0 -P 10.46529 10.46529 10.7073 -0.002735 -0.002735 0.011588 -P 10.46529 7.09598 6.85397 -0.002735 0.002735 -0.011588 -P 7.09598 10.46529 6.85397 0.002735 -0.002735 -0.011588 -P 7.09598 7.09598 10.7073 0.002735 0.002735 0.011588 -P 13.15552 10.22947 7.31267 -0.005852 -0.001687 0.001879 -P 13.15552 7.3318 10.24861 -0.005852 0.001687 -0.001879 -P 10.22947 13.15552 7.31267 -0.001687 -0.005852 0.001879 -P 10.26424 7.29704 13.23656 -0.000732 0.000732 0.001507 -P 7.3318 13.15552 10.24861 0.001687 -0.005852 -0.001879 -P 7.29704 10.26424 13.23656 0.000732 -0.000732 0.001507 -P 10.26424 10.26424 4.32472 -0.000732 -0.000732 -0.001507 -P 10.22947 4.40575 10.24861 -0.001687 0.005852 -0.001879 -P 4.40575 10.22947 10.24861 0.005852 -0.001687 -0.001879 -P 7.29704 7.29704 4.32472 0.000732 0.000732 -0.001507 -P 7.3318 4.40575 7.31267 0.001687 0.005852 0.001879 -P 4.40575 7.3318 7.31267 0.005852 0.001687 0.001879 -P 13.14899 13.14899 10.23492 0.002445 0.002445 -0.001539 -P 13.27336 10.27407 13.2818 0.00517 -0.002667 0.00627 -P 10.27407 13.27336 13.2818 -0.002667 0.00517 0.00627 -P 13.27336 7.2872 4.27947 0.00517 0.002667 -0.00627 -P 13.14899 4.41228 7.32636 0.002445 -0.002445 0.001539 -P 7.2872 13.27336 4.27947 0.002667 0.00517 -0.00627 -P 4.41228 13.14899 7.32636 -0.002445 0.002445 0.001539 -P 7.2872 4.28791 13.2818 0.002667 -0.00517 0.00627 -P 4.28791 7.2872 13.2818 -0.00517 0.002667 0.00627 -P 10.27407 4.28791 4.27947 -0.002667 -0.00517 -0.00627 -P 4.28791 10.27407 4.27947 -0.00517 -0.002667 -0.00627 -P 4.41228 4.41228 10.23492 -0.002445 -0.002445 -0.001539 -P 16.09678 10.24375 10.24335 -0.002929 5.5e-5 -0.000295 -P 10.24375 16.09678 10.24335 5.5e-5 -0.002929 -0.000295 -P 10.25004 10.25004 16.11196 0.000948 0.000948 -0.001603 -P 16.09678 7.31752 7.31792 -0.002929 -5.5e-5 0.000295 -P 13.17386 13.17386 4.38811 -0.001226 -0.001226 0.00255 -P 13.17386 4.38741 13.17316 -0.001226 0.001226 -0.00255 -P 7.31752 16.09678 7.31792 -5.5e-5 -0.002929 0.000295 -P 7.31123 7.31123 16.11196 -0.000948 -0.000948 -0.001603 -P 4.38741 13.17386 13.17316 0.001226 -0.001226 -0.00255 -P 10.25004 7.31123 1.44931 0.000948 -0.000948 0.001603 -P 7.31123 10.25004 1.44931 -0.000948 0.000948 0.001603 -P 10.24375 1.46449 7.31792 5.5e-5 0.002929 0.000295 -P 7.31752 1.46449 10.24335 -5.5e-5 0.002929 -0.000295 -P 1.46449 10.24375 7.31792 0.002929 5.5e-5 0.000295 -P 1.46449 7.31752 10.24335 0.002929 -5.5e-5 -0.000295 -P 4.38741 4.38741 4.38811 0.001226 0.001226 0.00255 -P 16.09575 13.1723 7.32304 -0.002299 -0.003851 -5.8e-5 -P 13.1723 16.09575 7.32304 -0.003851 -0.002299 -5.8e-5 -P 16.09676 7.31092 13.16271 0.002732 0.001098 -0.00102 -P 13.19688 7.30932 16.11937 -0.000319 0.000161 0.002321 -P 7.31092 16.09676 13.16271 0.001098 0.002732 -0.00102 -P 7.30932 13.19688 16.11937 0.000161 -0.000319 0.002321 -P 16.09676 10.25035 4.39857 0.002732 -0.001098 0.00102 -P 16.09575 4.38898 10.23823 -0.002299 0.003851 5.8e-5 -P 10.25035 16.09676 4.39857 -0.001098 0.002732 0.00102 -P 10.25196 4.3644 16.11937 -0.000161 0.000319 0.002321 -P 4.38898 16.09575 10.23823 0.003851 -0.002299 5.8e-5 -P 4.3644 10.25196 16.11937 0.000319 -0.000161 0.002321 -P 13.19688 10.25196 1.44191 -0.000319 -0.000161 -0.002321 -P 10.25196 13.19688 1.44191 -0.000161 -0.000319 -0.002321 -P 13.1723 1.46553 10.23823 -0.003851 0.002299 5.8e-5 -P 10.25035 1.46452 13.16271 -0.001098 -0.002732 -0.00102 -P 1.46553 13.1723 10.23823 0.002299 -0.003851 5.8e-5 -P 1.46452 10.25035 13.16271 -0.002732 -0.001098 -0.00102 -P 7.30932 4.3644 1.44191 0.000161 0.000319 -0.002321 -P 7.31092 1.46452 4.39857 0.001098 -0.002732 0.00102 -P 4.3644 7.30932 1.44191 0.000319 0.000161 -0.002321 -P 4.38898 1.46553 7.32304 0.003851 0.002299 -5.8e-5 -P 1.46452 7.31092 4.39857 -0.002732 0.001098 0.00102 -P 1.46553 4.38898 7.32304 0.002299 0.003851 -5.8e-5 -P 16.10058 13.18221 13.15967 -0.000532 -0.001971 0.000286 -P 13.18221 16.10058 13.15967 -0.001971 -0.000532 0.000286 -P 13.19148 13.19148 16.106 7.6e-5 7.6e-5 -0.001003 -P 16.10058 4.37906 4.40161 -0.000532 0.001971 -0.000286 -P 4.37906 16.10058 4.40161 0.001971 -0.000532 -0.000286 -P 4.36979 4.36979 16.106 -7.6e-5 -7.6e-5 -0.001003 -P 13.19148 4.36979 1.45528 7.6e-5 -7.6e-5 0.001003 -P 13.18221 1.46069 4.40161 -0.001971 0.000532 -0.000286 -P 4.36979 13.19148 1.45528 -7.6e-5 7.6e-5 0.001003 -P 1.46069 13.18221 4.40161 0.000532 -0.001971 -0.000286 -P 4.37906 1.46069 13.15967 0.001971 0.000532 0.000286 -P 1.46069 4.37906 13.15967 0.000532 0.001971 0.000286 -P 16.09585 16.09585 10.23814 -0.000334 -0.000334 0.000404 -P 16.13497 10.2651 16.11522 -4.9e-5 -0.001861 0.000139 -P 10.2651 16.13497 16.11522 -0.001861 -4.9e-5 0.000139 -P 16.13497 7.29617 1.44606 -4.9e-5 0.001861 -0.000139 -P 16.09585 1.46543 7.32313 -0.000334 0.000334 -0.000404 -P 7.29617 16.13497 1.44606 0.001861 -4.9e-5 -0.000139 -P 1.46543 16.09585 7.32313 0.000334 -0.000334 -0.000404 -P 7.29617 1.42631 16.11522 0.001861 4.9e-5 0.000139 -P 1.42631 7.29617 16.11522 4.9e-5 0.001861 0.000139 -P 10.2651 1.42631 1.44606 -0.001861 4.9e-5 -0.000139 -P 1.42631 10.2651 1.44606 4.9e-5 -0.001861 -0.000139 -P 1.46543 1.46543 10.23814 0.000334 0.000334 0.000404 -P 16.10162 16.10162 4.39727 -0.001066 -0.001066 0.000245 -P 16.10493 4.37858 16.08884 0.00021 0.001208 4.2e-5 -P 16.10493 13.18269 1.47243 0.00021 -0.001208 -4.2e-5 -P 4.37858 16.10493 16.08884 0.001208 0.00021 4.2e-5 -P 13.18269 16.10493 1.47243 -0.001208 0.00021 -4.2e-5 -P 16.10162 1.45966 13.164 -0.001066 0.001066 -0.000245 -P 13.18269 1.45634 16.08884 -0.001208 -0.00021 4.2e-5 -P 1.45966 16.10162 13.164 0.001066 -0.001066 -0.000245 -P 1.45634 13.18269 16.08884 -0.00021 -0.001208 4.2e-5 -P 4.37858 1.45634 1.47243 0.001208 -0.00021 -4.2e-5 -P 1.45634 4.37858 1.47243 -0.00021 0.001208 -4.2e-5 -P 1.45966 1.45966 4.39727 0.001066 0.001066 0.000245 -P 16.10106 16.10106 16.09629 -0.000246 -0.000246 0.000307 -P 16.10106 1.46021 1.46499 -0.000246 0.000246 -0.000307 -P 1.46021 16.10106 1.46499 0.000246 -0.000246 -0.000307 -P 1.46021 1.46021 16.09629 0.000246 0.000246 0.000307 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41835349 stress="-4.66758 0.0 -0.0 0.0 -4.66758 0.0 -0.0 0.0 -1.98276" pbc="T T T" -In 8.78064 8.78064 10.06906 -0.0 0.0 -0.001668 -In 8.78064 8.78064 7.49222 -0.0 0.0 0.001668 -In 11.66525 11.66525 8.78676 0.002585 0.002585 0.00201 -In 11.86538 8.74061 11.90523 0.000996 -0.002746 0.003071 -In 8.74061 11.86538 11.90523 -0.002746 0.000996 0.003071 -In 11.86538 8.82067 5.65605 0.000996 0.002746 -0.003071 -In 11.66525 5.89602 8.77452 0.002585 -0.002585 -0.00201 -In 8.82067 11.86538 5.65605 0.002746 0.000996 -0.003071 -In 8.82067 5.6959 11.90523 0.002746 -0.000996 0.003071 -In 5.89602 11.66525 8.77452 -0.002585 0.002585 -0.00201 -In 5.6959 8.82067 11.90523 -0.000996 0.002746 0.003071 -In 8.74061 5.6959 5.65605 -0.002746 -0.000996 -0.003071 -In 5.6959 8.74061 5.65605 -0.000996 -0.002746 -0.003071 -In 5.89602 5.89602 8.78676 -0.002585 -0.002585 0.00201 -In 14.63766 8.78064 8.78064 -0.003841 0.0 0.0 -In 8.78064 14.63766 8.78064 -0.0 -0.003841 0.0 -In 8.78064 8.78064 14.66862 -0.0 0.0 0.003275 -In 8.78064 8.78064 2.89266 -0.0 0.0 -0.003275 -In 8.78064 2.92361 8.78064 -0.0 0.003841 0.0 -In 2.92361 8.78064 8.78064 0.003841 0.0 0.0 -In 14.64017 11.71401 11.70437 -0.000298 -0.002375 0.002584 -In 11.71401 14.64017 11.70437 -0.002375 -0.000298 0.002584 -In 11.72039 11.72039 14.66857 0.000929 0.000929 8.7e-5 -In 14.62975 11.71566 5.86184 -0.000814 -0.001406 -0.000442 -In 11.71566 14.62975 5.86184 -0.001406 -0.000814 -0.000442 -In 14.62975 5.84562 11.69943 -0.000814 0.001406 0.000442 -In 11.73576 5.82551 14.68344 0.000713 -0.000713 0.001041 -In 5.84562 14.62975 11.69943 0.001406 -0.000814 0.000442 -In 5.82551 11.73576 14.68344 -0.000713 0.000713 0.001041 -In 14.64017 5.84726 5.85691 -0.000298 0.002375 -0.002584 -In 11.73576 11.73576 2.87783 0.000713 0.000713 -0.001041 -In 11.71566 2.93153 11.69943 -0.001406 0.000814 0.000442 -In 5.84726 14.64017 5.85691 0.002375 -0.000298 -0.002584 -In 5.84088 5.84088 14.66857 -0.000929 -0.000929 8.7e-5 -In 2.93153 11.71566 11.69943 0.000814 -0.001406 0.000442 -In 11.72039 5.84088 2.8927 0.000929 -0.000929 -8.7e-5 -In 11.71401 2.92111 5.85691 -0.002375 0.000298 -0.002584 -In 5.84088 11.72039 2.8927 -0.000929 0.000929 -8.7e-5 -In 2.92111 11.71401 5.85691 0.000298 -0.002375 -0.002584 -In 5.84726 2.92111 11.70437 0.002375 0.000298 0.002584 -In 2.92111 5.84726 11.70437 0.000298 0.002375 0.002584 -In 5.82551 5.82551 2.87783 -0.000713 -0.000713 -0.001041 -In 5.84562 2.93153 5.86184 0.001406 0.000814 -0.000442 -In 2.93153 5.84562 5.86184 0.000814 0.001406 -0.000442 -In 14.62597 14.62597 8.78935 -0.000711 -0.000711 0.000644 -In 14.7033 8.76557 14.69658 0.001281 -0.000609 0.001387 -In 8.76557 14.7033 14.69658 -0.000609 0.001281 0.001387 -In 14.7033 8.79571 2.86469 0.001281 0.000609 -0.001387 -In 14.62597 2.93531 8.77192 -0.000711 0.000711 -0.000644 -In 8.79571 14.7033 2.86469 0.000609 0.001281 -0.001387 -In 8.79571 2.85798 14.69658 0.000609 -0.001281 0.001387 -In 2.93531 14.62597 8.77192 0.000711 -0.000711 -0.000644 -In 2.85798 8.79571 14.69658 -0.001281 0.000609 0.001387 -In 8.76557 2.85798 2.86469 -0.000609 -0.001281 -0.001387 -In 2.85798 8.76557 2.86469 -0.001281 -0.000609 -0.001387 -In 2.93531 2.93531 8.78935 0.000711 0.000711 0.000644 -In -0.0 11.70734 8.78064 -0.0 -0.000574 0.0 -In -0.0 8.78064 11.70853 -0.0 0.0 -0.002186 -In 11.70734 0.0 8.78064 -0.000574 0.0 0.0 -In 8.78064 0.0 11.70853 -0.0 0.0 -0.002186 -In 11.72364 8.78064 -0.0 -0.000406 0.0 0.0 -In 8.78064 11.72364 -0.0 -0.0 -0.000406 0.0 -In -0.0 8.78064 5.85274 -0.0 0.0 0.002186 -In -0.0 5.85393 8.78064 -0.0 0.000574 0.0 -In 8.78064 0.0 5.85274 -0.0 0.0 0.002186 -In 5.85393 0.0 8.78064 0.000574 0.0 0.0 -In 8.78064 5.83763 -0.0 -0.0 0.000406 0.0 -In 5.83763 8.78064 -0.0 0.000406 0.0 0.0 -In 14.6439 14.6439 14.62687 0.000396 0.000396 -0.000818 -In 14.64247 14.64247 2.93286 -0.000448 -0.000448 0.000668 -In 14.64247 2.9188 14.62841 -0.000448 0.000448 -0.000668 -In 2.9188 14.64247 14.62841 0.000448 -0.000448 -0.000668 -In 14.6439 2.91738 2.9344 0.000396 -0.000396 0.000818 -In 2.91738 14.6439 2.9344 -0.000396 0.000396 0.000818 -In 2.91738 2.91738 14.62687 -0.000396 -0.000396 -0.000818 -In 2.9188 2.9188 2.93286 0.000448 0.000448 0.000668 -In 0.00351 14.64052 11.69939 0.000558 -0.001202 -0.000751 -In 0.00443 11.72117 14.61854 6.0e-5 -0.000211 0.00065 -In 14.64052 0.00351 11.69939 -0.001202 0.000558 -0.000751 -In 14.65609 11.72676 17.55647 -1.0e-6 -0.00045 0.000252 -In 11.72117 0.00443 14.61854 -0.000211 6.0e-5 0.00065 -In 11.72676 14.65609 17.55647 -0.00045 -1.0e-6 0.000252 -In 17.55776 14.64052 5.86188 -0.000558 -0.001202 0.000751 -In 14.64052 17.55776 5.86188 -0.001202 -0.000558 0.000751 -In 17.55684 5.84011 14.61854 -6.0e-5 0.000211 0.00065 -In 14.65609 5.83452 0.00481 -1.0e-6 0.00045 -0.000252 -In 17.55684 11.72117 2.94274 -6.0e-5 -0.000211 -0.00065 -In 5.84011 17.55684 14.61854 0.000211 -6.0e-5 0.00065 -In 5.83452 14.65609 0.00481 0.00045 -1.0e-6 -0.000252 -In 11.72117 17.55684 2.94274 -0.000211 -6.0e-5 -0.00065 -In 17.55776 2.92076 11.69939 -0.000558 0.001202 -0.000751 -In 11.72676 2.90518 0.00481 -0.00045 1.0e-6 -0.000252 -In 0.00443 5.84011 2.94274 6.0e-5 0.000211 -0.00065 -In 2.92076 17.55776 11.69939 0.001202 -0.000558 -0.000751 -In 0.00351 2.92076 5.86188 0.000558 0.001202 0.000751 -In 2.90518 11.72676 0.00481 1.0e-6 -0.00045 -0.000252 -In 5.84011 0.00443 2.94274 0.000211 6.0e-5 -0.00065 -In 2.92076 0.00351 5.86188 0.001202 0.000558 0.000751 -In 5.83452 2.90518 17.55647 0.00045 1.0e-6 0.000252 -In 2.90518 5.83452 17.55647 1.0e-6 0.00045 0.000252 -In -0.0 0.0 8.78064 -0.0 0.0 0.0 -In -0.0 8.78064 -0.0 -0.0 0.0 0.0 -In 8.78064 0.0 -0.0 -0.0 0.0 0.0 -In -0.0 0.0 14.63181 -0.0 0.0 -0.001304 -In -0.0 14.64091 -0.0 -0.0 -2.8e-5 0.0 -In 14.64091 0.0 -0.0 -2.8e-5 0.0 0.0 -In -0.0 0.0 2.92947 -0.0 0.0 0.001304 -In -0.0 2.92036 -0.0 -0.0 2.8e-5 0.0 -In 2.92036 0.0 -0.0 2.8e-5 0.0 0.0 -P 10.46556 10.46556 10.70829 -0.002721 -0.002721 0.005127 -P 10.46556 7.09571 6.85298 -0.002721 0.002721 -0.005127 -P 7.09571 10.46556 6.85298 0.002721 -0.002721 -0.005127 -P 7.09571 7.09571 10.70829 0.002721 0.002721 0.005127 -P 13.15512 10.22941 7.31276 -0.00236 -0.000315 0.000605 -P 13.15512 7.33186 10.24852 -0.00236 0.000315 -0.000605 -P 10.22941 13.15512 7.31276 -0.000315 -0.00236 0.000605 -P 10.26419 7.29709 13.2367 0.000409 -0.000409 0.003612 -P 7.33186 13.15512 10.24852 0.000315 -0.00236 -0.000605 -P 7.29709 10.26419 13.2367 -0.000409 0.000409 0.003612 -P 10.26419 10.26419 4.32457 0.000409 0.000409 -0.003612 -P 10.22941 4.40615 10.24852 -0.000315 0.00236 -0.000605 -P 4.40615 10.22941 10.24852 0.00236 -0.000315 -0.000605 -P 7.29709 7.29709 4.32457 -0.000409 -0.000409 -0.003612 -P 7.33186 4.40615 7.31276 0.000315 0.00236 0.000605 -P 4.40615 7.33186 7.31276 0.00236 0.000315 0.000605 -P 13.14913 13.14913 10.23492 0.000973 0.000973 0.002097 -P 13.27364 10.27387 13.28219 0.000622 -0.001863 0.002388 -P 10.27387 13.27364 13.28219 -0.001863 0.000622 0.002388 -P 13.27364 7.2874 4.27909 0.000622 0.001863 -0.002388 -P 13.14913 4.41214 7.32636 0.000973 -0.000973 -0.002097 -P 7.2874 13.27364 4.27909 0.001863 0.000622 -0.002388 -P 4.41214 13.14913 7.32636 -0.000973 0.000973 -0.002097 -P 7.2874 4.28763 13.28219 0.001863 -0.000622 0.002388 -P 4.28763 7.2874 13.28219 -0.000622 0.001863 0.002388 -P 10.27387 4.28763 4.27909 -0.001863 -0.000622 -0.002388 -P 4.28763 10.27387 4.27909 -0.000622 -0.001863 -0.002388 -P 4.41214 4.41214 10.23492 -0.000973 -0.000973 0.002097 -P 16.09659 10.24375 10.24333 -0.002136 -0.000564 -0.000906 -P 10.24375 16.09659 10.24333 -0.000564 -0.002136 -0.000906 -P 10.25011 10.25011 16.11187 0.000976 0.000976 -0.00025 -P 16.09659 7.31753 7.31794 -0.002136 0.000564 0.000906 -P 13.17378 13.17378 4.38827 -0.000329 -0.000329 0.001055 -P 13.17378 4.3875 13.17301 -0.000329 0.000329 -0.001055 -P 7.31753 16.09659 7.31794 0.000564 -0.002136 0.000906 -P 7.31117 7.31117 16.11187 -0.000976 -0.000976 -0.00025 -P 4.3875 13.17378 13.17301 0.000329 -0.000329 -0.001055 -P 10.25011 7.31117 1.4494 0.000976 -0.000976 0.00025 -P 7.31117 10.25011 1.4494 -0.000976 0.000976 0.00025 -P 10.24375 1.46469 7.31794 -0.000564 0.002136 0.000906 -P 7.31753 1.46469 10.24333 0.000564 0.002136 -0.000906 -P 1.46469 10.24375 7.31794 0.002136 -0.000564 0.000906 -P 1.46469 7.31753 10.24333 0.002136 0.000564 -0.000906 -P 4.3875 4.3875 4.38827 0.000329 0.000329 0.001055 -P 16.09558 13.17205 7.32303 -0.001598 -0.00151 0.000502 -P 13.17205 16.09558 7.32303 -0.00151 -0.001598 0.000502 -P 16.09692 7.31099 13.16264 0.000891 0.000619 -0.000295 -P 13.19685 7.30932 16.1195 0.000253 0.000332 0.000725 -P 7.31099 16.09692 13.16264 0.000619 0.000891 -0.000295 -P 7.30932 13.19685 16.1195 0.000332 0.000253 0.000725 -P 16.09692 10.25029 4.39863 0.000891 -0.000619 0.000295 -P 16.09558 4.38923 10.23825 -0.001598 0.00151 -0.000502 -P 10.25029 16.09692 4.39863 -0.000619 0.000891 0.000295 -P 10.25195 4.36442 16.1195 -0.000332 -0.000253 0.000725 -P 4.38923 16.09558 10.23825 0.00151 -0.001598 -0.000502 -P 4.36442 10.25195 16.1195 -0.000253 -0.000332 0.000725 -P 13.19685 10.25195 1.44178 0.000253 -0.000332 -0.000725 -P 10.25195 13.19685 1.44178 -0.000332 0.000253 -0.000725 -P 13.17205 1.4657 10.23825 -0.00151 0.001598 -0.000502 -P 10.25029 1.46435 13.16264 -0.000619 -0.000891 -0.000295 -P 1.4657 13.17205 10.23825 0.001598 -0.00151 -0.000502 -P 1.46435 10.25029 13.16264 -0.000891 -0.000619 -0.000295 -P 7.30932 4.36442 1.44178 0.000332 -0.000253 -0.000725 -P 7.31099 1.46435 4.39863 0.000619 -0.000891 0.000295 -P 4.36442 7.30932 1.44178 -0.000253 0.000332 -0.000725 -P 4.38923 1.4657 7.32303 0.00151 0.001598 0.000502 -P 1.46435 7.31099 4.39863 -0.000891 0.000619 0.000295 -P 1.4657 4.38923 7.32303 0.001598 0.00151 0.000502 -P 16.10056 13.18208 13.15969 0.000252 -0.00053 0.000111 -P 13.18208 16.10056 13.15969 -0.00053 0.000252 0.000111 -P 13.19151 13.19151 16.10597 0.000747 0.000747 0.000126 -P 16.10056 4.37919 4.40158 0.000252 0.00053 -0.000111 -P 4.37919 16.10056 4.40158 0.00053 0.000252 -0.000111 -P 4.36976 4.36976 16.10597 -0.000747 -0.000747 0.000126 -P 13.19151 4.36976 1.45531 0.000747 -0.000747 -0.000126 -P 13.18208 1.46071 4.40158 -0.00053 -0.000252 -0.000111 -P 4.36976 13.19151 1.45531 -0.000747 0.000747 -0.000126 -P 1.46071 13.18208 4.40158 -0.000252 -0.00053 -0.000111 -P 4.37919 1.46071 13.15969 0.00053 -0.000252 0.000111 -P 1.46071 4.37919 13.15969 -0.000252 0.00053 0.000111 -P 16.09583 16.09583 10.23816 -0.000303 -0.000303 -0.000205 -P 16.13497 10.265 16.11523 0.000365 -0.000369 0.000569 -P 10.265 16.13497 16.11523 -0.000369 0.000365 0.000569 -P 16.13497 7.29627 1.44604 0.000365 0.000369 -0.000569 -P 16.09583 1.46545 7.32312 -0.000303 0.000303 0.000205 -P 7.29627 16.13497 1.44604 0.000369 0.000365 -0.000569 -P 1.46545 16.09583 7.32312 0.000303 -0.000303 0.000205 -P 7.29627 1.42631 16.11523 0.000369 -0.000365 0.000569 -P 1.42631 7.29627 16.11523 -0.000365 0.000369 0.000569 -P 10.265 1.42631 1.44604 -0.000369 -0.000365 -0.000569 -P 1.42631 10.265 1.44604 -0.000365 -0.000369 -0.000569 -P 1.46545 1.46545 10.23816 0.000303 0.000303 -0.000205 -P 16.10155 16.10155 4.3973 -0.000535 -0.000535 0.000682 -P 16.10493 4.37866 16.08885 -0.00015 6.4e-5 -0.000153 -P 16.10493 13.18262 1.47243 -0.00015 -6.4e-5 0.000153 -P 4.37866 16.10493 16.08885 6.4e-5 -0.00015 -0.000153 -P 13.18262 16.10493 1.47243 -6.4e-5 -0.00015 0.000153 -P 16.10155 1.45973 13.16397 -0.000535 0.000535 -0.000682 -P 13.18262 1.45634 16.08885 -6.4e-5 0.00015 -0.000153 -P 1.45973 16.10155 13.16397 0.000535 -0.000535 -0.000682 -P 1.45634 13.18262 16.08885 0.00015 -6.4e-5 -0.000153 -P 4.37866 1.45634 1.47243 6.4e-5 0.00015 0.000153 -P 1.45634 4.37866 1.47243 0.00015 6.4e-5 0.000153 -P 1.45973 1.45973 4.3973 0.000535 0.000535 0.000682 -P 16.10105 16.10105 16.09629 0.000166 0.000166 -8.6e-5 -P 16.10105 1.46023 1.46498 0.000166 -0.000166 8.6e-5 -P 1.46023 16.10105 1.46498 -0.000166 0.000166 8.6e-5 -P 1.46023 1.46023 16.09629 -0.000166 -0.000166 -8.6e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41839671 stress="-4.66661 0.0 0.0 0.0 -4.66661 0.0 0.0 0.0 -1.98861" pbc="T T T" -In 8.78064 8.78064 10.06944 -0.0 0.0 -0.007318 -In 8.78064 8.78064 7.49183 -0.0 0.0 0.007318 -In 11.66548 11.66548 8.78666 0.000451 0.000451 0.005951 -In 11.86537 8.74032 11.9053 0.001684 -0.000495 0.004861 -In 8.74032 11.86537 11.9053 -0.000495 0.001684 0.004861 -In 11.86537 8.82095 5.65598 0.001684 0.000495 -0.004861 -In 11.66548 5.89579 8.77461 0.000451 -0.000451 -0.005951 -In 8.82095 11.86537 5.65598 0.000495 0.001684 -0.004861 -In 8.82095 5.69591 11.9053 0.000495 -0.001684 0.004861 -In 5.89579 11.66548 8.77461 -0.000451 0.000451 -0.005951 -In 5.69591 8.82095 11.9053 -0.001684 0.000495 0.004861 -In 8.74032 5.69591 5.65598 -0.000495 -0.001684 -0.004861 -In 5.69591 8.74032 5.65598 -0.001684 -0.000495 -0.004861 -In 5.89579 5.89579 8.78666 -0.000451 -0.000451 0.005951 -In 14.63739 8.78064 8.78064 -0.002913 0.0 0.0 -In 8.78064 14.63739 8.78064 -0.0 -0.002913 0.0 -In 8.78064 8.78064 14.66882 -0.0 0.0 0.002298 -In 8.78064 8.78064 2.89246 -0.0 0.0 -0.002298 -In 8.78064 2.92389 8.78064 -0.0 0.002913 0.0 -In 2.92389 8.78064 8.78064 0.002913 0.0 0.0 -In 14.64017 11.71389 11.70454 -0.000912 -0.002031 0.001767 -In 11.71389 14.64017 11.70454 -0.002031 -0.000912 0.001767 -In 11.72048 11.72048 14.66862 0.000642 0.000642 -0.000661 -In 14.62971 11.71564 5.86179 -0.001072 -0.003093 0.000101 -In 11.71564 14.62971 5.86179 -0.003093 -0.001072 0.000101 -In 14.62971 5.84564 11.69949 -0.001072 0.003093 -0.000101 -In 11.73587 5.8254 14.6835 -0.00026 0.00026 0.001117 -In 5.84564 14.62971 11.69949 0.003093 -0.001072 -0.000101 -In 5.8254 11.73587 14.6835 0.00026 -0.00026 0.001117 -In 14.64017 5.84739 5.85674 -0.000912 0.002031 -0.001767 -In 11.73587 11.73587 2.87778 -0.00026 -0.00026 -0.001117 -In 11.71564 2.93157 11.69949 -0.003093 0.001072 -0.000101 -In 5.84739 14.64017 5.85674 0.002031 -0.000912 -0.001767 -In 5.8408 5.8408 14.66862 -0.000642 -0.000642 -0.000661 -In 2.93157 11.71564 11.69949 0.001072 -0.003093 -0.000101 -In 11.72048 5.8408 2.89265 0.000642 -0.000642 0.000661 -In 11.71389 2.9211 5.85674 -0.002031 0.000912 -0.001767 -In 5.8408 11.72048 2.89265 -0.000642 0.000642 0.000661 -In 2.9211 11.71389 5.85674 0.000912 -0.002031 -0.001767 -In 5.84739 2.9211 11.70454 0.002031 0.000912 0.001767 -In 2.9211 5.84739 11.70454 0.000912 0.002031 0.001767 -In 5.8254 5.8254 2.87778 0.00026 0.00026 -0.001117 -In 5.84564 2.93157 5.86179 0.003093 0.001072 0.000101 -In 2.93157 5.84564 5.86179 0.001072 0.003093 0.000101 -In 14.62585 14.62585 8.78949 0.000394 0.000394 -0.000826 -In 14.7033 8.76564 14.69658 0.002474 -0.002765 0.002515 -In 8.76564 14.7033 14.69658 -0.002765 0.002474 0.002515 -In 14.7033 8.79564 2.86469 0.002474 0.002765 -0.002515 -In 14.62585 2.93543 8.77178 0.000394 -0.000394 0.000826 -In 8.79564 14.7033 2.86469 0.002765 0.002474 -0.002515 -In 8.79564 2.85797 14.69658 0.002765 -0.002474 0.002515 -In 2.93543 14.62585 8.77178 -0.000394 0.000394 0.000826 -In 2.85797 8.79564 14.69658 -0.002474 0.002765 0.002515 -In 8.76564 2.85797 2.86469 -0.002765 -0.002474 -0.002515 -In 2.85797 8.76564 2.86469 -0.002474 -0.002765 -0.002515 -In 2.93543 2.93543 8.78949 -0.000394 -0.000394 -0.000826 -In -0.0 11.70737 8.78064 -0.0 -0.001607 0.0 -In -0.0 8.78064 11.70848 -0.0 0.0 -0.003254 -In 11.70737 -0.0 8.78064 -0.001607 0.0 0.0 -In 8.78064 -0.0 11.70848 -0.0 0.0 -0.003254 -In 11.72365 8.78064 -0.0 -0.00105 0.0 0.0 -In 8.78064 11.72365 -0.0 -0.0 -0.00105 0.0 -In -0.0 8.78064 5.85279 -0.0 0.0 0.003254 -In -0.0 5.85391 8.78064 -0.0 0.001607 0.0 -In 8.78064 -0.0 5.85279 -0.0 0.0 0.003254 -In 5.85391 -0.0 8.78064 0.001607 0.0 0.0 -In 8.78064 5.83762 -0.0 -0.0 0.00105 0.0 -In 5.83762 8.78064 -0.0 0.00105 0.0 0.0 -In 14.64393 14.64393 14.62683 0.000145 0.000145 -0.000803 -In 14.64246 14.64246 2.93292 -0.000815 -0.000815 0.000282 -In 14.64246 2.91881 14.62836 -0.000815 0.000815 -0.000282 -In 2.91881 14.64246 14.62836 0.000815 -0.000815 -0.000282 -In 14.64393 2.91735 2.93445 0.000145 -0.000145 0.000803 -In 2.91735 14.64393 2.93445 -0.000145 0.000145 0.000803 -In 2.91735 2.91735 14.62683 -0.000145 -0.000145 -0.000803 -In 2.91881 2.91881 2.93292 0.000815 0.000815 0.000282 -In 0.00353 14.64049 11.69934 0.000672 -0.001897 -0.000606 -In 0.00447 11.72118 14.61857 -0.000476 -0.000822 0.000769 -In 14.64049 0.00353 11.69934 -0.001897 0.000672 -0.000606 -In 14.65608 11.72674 17.55653 0.000174 -0.000557 -0.00084 -In 11.72118 0.00447 14.61857 -0.000822 -0.000476 0.000769 -In 11.72674 14.65608 17.55653 -0.000557 0.000174 -0.00084 -In 17.55774 14.64049 5.86193 -0.000672 -0.001897 0.000606 -In 14.64049 17.55774 5.86193 -0.001897 -0.000672 0.000606 -In 17.55681 5.84009 14.61857 0.000476 0.000822 0.000769 -In 14.65608 5.83453 0.00474 0.000174 0.000557 0.00084 -In 17.55681 11.72118 2.94271 0.000476 -0.000822 -0.000769 -In 5.84009 17.55681 14.61857 0.000822 0.000476 0.000769 -In 5.83453 14.65608 0.00474 0.000557 0.000174 0.00084 -In 11.72118 17.55681 2.94271 -0.000822 0.000476 -0.000769 -In 17.55774 2.92079 11.69934 -0.000672 0.001897 -0.000606 -In 11.72674 2.90519 0.00474 -0.000557 -0.000174 0.00084 -In 0.00447 5.84009 2.94271 -0.000476 0.000822 -0.000769 -In 2.92079 17.55774 11.69934 0.001897 -0.000672 -0.000606 -In 0.00353 2.92079 5.86193 0.000672 0.001897 0.000606 -In 2.90519 11.72674 0.00474 -0.000174 -0.000557 0.00084 -In 5.84009 0.00447 2.94271 0.000822 -0.000476 -0.000769 -In 2.92079 0.00353 5.86193 0.001897 0.000672 0.000606 -In 5.83453 2.90519 17.55653 0.000557 -0.000174 -0.00084 -In 2.90519 5.83453 17.55653 -0.000174 0.000557 -0.00084 -In -0.0 -0.0 8.78064 -0.0 0.0 0.0 -In -0.0 8.78064 -0.0 -0.0 0.0 0.0 -In 8.78064 -0.0 -0.0 -0.0 0.0 0.0 -In -0.0 -0.0 14.63172 -0.0 0.0 -0.000953 -In -0.0 14.64093 -0.0 -0.0 -0.000327 0.0 -In 14.64093 -0.0 -0.0 -0.000327 0.0 0.0 -In -0.0 -0.0 2.92955 -0.0 0.0 0.000953 -In -0.0 2.92035 -0.0 -0.0 0.000327 0.0 -In 2.92035 -0.0 -0.0 0.000327 0.0 0.0 -P 10.46576 10.46576 10.70899 -0.002746 -0.002746 0.000558 -P 10.46576 7.09552 6.85228 -0.002746 0.002746 -0.000558 -P 7.09552 10.46576 6.85228 0.002746 -0.002746 -0.000558 -P 7.09552 7.09552 10.70899 0.002746 0.002746 0.000558 -P 13.15484 10.22937 7.31282 9.9e-5 0.000652 -0.00029 -P 13.15484 7.33191 10.24846 9.9e-5 -0.000652 0.00029 -P 10.22937 13.15484 7.31282 0.000652 9.9e-5 -0.00029 -P 10.26415 7.29713 13.2368 0.00122 -0.00122 0.005096 -P 7.33191 13.15484 10.24846 -0.000652 9.9e-5 0.00029 -P 7.29713 10.26415 13.2368 -0.00122 0.00122 0.005096 -P 10.26415 10.26415 4.32447 0.00122 0.00122 -0.005096 -P 10.22937 4.40644 10.24846 0.000652 -9.9e-5 0.00029 -P 4.40644 10.22937 10.24846 -9.9e-5 0.000652 0.00029 -P 7.29713 7.29713 4.32447 -0.00122 -0.00122 -0.005096 -P 7.33191 4.40644 7.31282 -0.000652 -9.9e-5 -0.00029 -P 4.40644 7.33191 7.31282 -9.9e-5 -0.000652 -0.00029 -P 13.14923 13.14923 10.23492 -6.0e-5 -6.0e-5 0.004655 -P 13.27385 10.27373 13.28246 -0.002575 -0.001287 -0.000346 -P 10.27373 13.27385 13.28246 -0.001287 -0.002575 -0.000346 -P 13.27385 7.28755 4.27882 -0.002575 0.001287 0.000346 -P 13.14923 4.41204 7.32636 -6.0e-5 6.0e-5 -0.004655 -P 7.28755 13.27385 4.27882 0.001287 -0.002575 0.000346 -P 4.41204 13.14923 7.32636 6.0e-5 -6.0e-5 -0.004655 -P 7.28755 4.28743 13.28246 0.001287 0.002575 -0.000346 -P 4.28743 7.28755 13.28246 0.002575 0.001287 -0.000346 -P 10.27373 4.28743 4.27882 -0.001287 0.002575 0.000346 -P 4.28743 10.27373 4.27882 0.002575 -0.001287 0.000346 -P 4.41204 4.41204 10.23492 6.0e-5 6.0e-5 0.004655 -P 16.09645 10.24374 10.24332 -0.001581 -0.000994 -0.00133 -P 10.24374 16.09645 10.24332 -0.000994 -0.001581 -0.00133 -P 10.25015 10.25015 16.1118 0.000991 0.000991 0.000696 -P 16.09645 7.31753 7.31796 -0.001581 0.000994 0.00133 -P 13.17372 13.17372 4.38838 0.000314 0.000314 0.0 -P 13.17372 4.38756 13.1729 0.000314 -0.000314 -0.0 -P 7.31753 16.09645 7.31796 0.000994 -0.001581 0.00133 -P 7.31112 7.31112 16.1118 -0.000991 -0.000991 0.000696 -P 4.38756 13.17372 13.1729 -0.000314 0.000314 -0.0 -P 10.25015 7.31112 1.44947 0.000991 -0.000991 -0.000696 -P 7.31112 10.25015 1.44947 -0.000991 0.000991 -0.000696 -P 10.24374 1.46483 7.31796 -0.000994 0.001581 0.00133 -P 7.31753 1.46483 10.24332 0.000994 0.001581 -0.00133 -P 1.46483 10.24374 7.31796 0.001581 -0.000994 0.00133 -P 1.46483 7.31753 10.24332 0.001581 0.000994 -0.00133 -P 4.38756 4.38756 4.38838 -0.000314 -0.000314 0.0 -P 16.09546 13.17187 7.32302 -0.001101 0.000143 0.000905 -P 13.17187 16.09546 7.32302 0.000143 -0.001101 0.000905 -P 16.09704 7.31104 13.1626 -0.000406 0.000273 0.000211 -P 13.19684 7.30933 16.11959 0.000654 0.000446 -0.000386 -P 7.31104 16.09704 13.1626 0.000273 -0.000406 0.000211 -P 7.30933 13.19684 16.11959 0.000446 0.000654 -0.000386 -P 16.09704 10.25024 4.39867 -0.000406 -0.000273 -0.000211 -P 16.09546 4.3894 10.23826 -0.001101 -0.000143 -0.000905 -P 10.25024 16.09704 4.39867 -0.000273 -0.000406 -0.000211 -P 10.25195 4.36444 16.11959 -0.000446 -0.000654 -0.000386 -P 4.3894 16.09546 10.23826 -0.000143 -0.001101 -0.000905 -P 4.36444 10.25195 16.11959 -0.000654 -0.000446 -0.000386 -P 13.19684 10.25195 1.44169 0.000654 -0.000446 0.000386 -P 10.25195 13.19684 1.44169 -0.000446 0.000654 0.000386 -P 13.17187 1.46582 10.23826 0.000143 0.001101 -0.000905 -P 10.25024 1.46423 13.1626 -0.000273 0.000406 0.000211 -P 1.46582 13.17187 10.23826 0.001101 0.000143 -0.000905 -P 1.46423 10.25024 13.1626 0.000406 -0.000273 0.000211 -P 7.30933 4.36444 1.44169 0.000446 -0.000654 0.000386 -P 7.31104 1.46423 4.39867 0.000273 0.000406 -0.000211 -P 4.36444 7.30933 1.44169 -0.000654 0.000446 0.000386 -P 4.3894 1.46582 7.32302 -0.000143 0.001101 0.000905 -P 1.46423 7.31104 4.39867 0.000406 0.000273 -0.000211 -P 1.46582 4.3894 7.32302 0.001101 -0.000143 0.000905 -P 16.10054 13.18199 13.15971 0.0008 0.000483 -1.3e-5 -P 13.18199 16.10054 13.15971 0.000483 0.0008 -1.3e-5 -P 13.19153 13.19153 16.10594 0.001217 0.001217 0.000917 -P 16.10054 4.37928 4.40156 0.0008 -0.000483 1.3e-5 -P 4.37928 16.10054 4.40156 -0.000483 0.0008 1.3e-5 -P 4.36974 4.36974 16.10594 -0.001217 -0.001217 0.000917 -P 13.19153 4.36974 1.45533 0.001217 -0.001217 -0.000917 -P 13.18199 1.46073 4.40156 0.000483 -0.0008 1.3e-5 -P 4.36974 13.19153 1.45533 -0.001217 0.001217 -0.000917 -P 1.46073 13.18199 4.40156 -0.0008 0.000483 1.3e-5 -P 4.37928 1.46073 13.15971 -0.000483 -0.0008 -1.3e-5 -P 1.46073 4.37928 13.15971 -0.0008 -0.000483 -1.3e-5 -P 16.09581 16.09581 10.23817 -0.000284 -0.000284 -0.000629 -P 16.13496 10.26493 16.11524 0.000653 0.000676 0.000868 -P 10.26493 16.13496 16.11524 0.000676 0.000653 0.000868 -P 16.13496 7.29634 1.44603 0.000653 -0.000676 -0.000868 -P 16.09581 1.46547 7.32311 -0.000284 0.000284 0.000629 -P 7.29634 16.13496 1.44603 -0.000676 0.000653 -0.000868 -P 1.46547 16.09581 7.32311 0.000284 -0.000284 0.000629 -P 7.29634 1.42631 16.11524 -0.000676 -0.000653 0.000868 -P 1.42631 7.29634 16.11524 -0.000653 -0.000676 0.000868 -P 10.26493 1.42631 1.44603 0.000676 -0.000653 -0.000868 -P 1.42631 10.26493 1.44603 -0.000653 0.000676 -0.000868 -P 1.46547 1.46547 10.23817 0.000284 0.000284 -0.000629 -P 16.1015 16.1015 4.39732 -0.000163 -0.000163 0.000989 -P 16.10494 4.37871 16.08885 -0.000404 -0.000738 -0.000295 -P 16.10494 13.18256 1.47243 -0.000404 0.000738 0.000295 -P 4.37871 16.10494 16.08885 -0.000738 -0.000404 -0.000295 -P 13.18256 16.10494 1.47243 0.000738 -0.000404 0.000295 -P 16.1015 1.45978 13.16395 -0.000163 0.000163 -0.000989 -P 13.18256 1.45634 16.08885 0.000738 0.000404 -0.000295 -P 1.45978 16.1015 13.16395 0.000163 -0.000163 -0.000989 -P 1.45634 13.18256 16.08885 0.000404 0.000738 -0.000295 -P 4.37871 1.45634 1.47243 -0.000738 0.000404 0.000295 -P 1.45634 4.37871 1.47243 0.000404 -0.000738 0.000295 -P 1.45978 1.45978 4.39732 0.000163 0.000163 0.000989 -P 16.10104 16.10104 16.0963 0.000454 0.000454 -0.000361 -P 16.10104 1.46024 1.46498 0.000454 -0.000454 0.000361 -P 1.46024 16.10104 1.46498 -0.000454 0.000454 0.000361 -P 1.46024 1.46024 16.0963 -0.000454 -0.000454 -0.000361 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.41850355 stress="-4.66411 0.0 -0.0 0.0 -4.66411 0.0 -0.0 0.0 -1.98309" pbc="T T T" -In 8.78064 8.78064 10.06919 -0.0 -0.0 -0.001734 -In 8.78064 8.78064 7.49209 -0.0 -0.0 0.001734 -In 11.66568 11.66568 8.78702 -0.000926 -0.000926 0.007073 -In 11.86548 8.74009 11.90569 -6.9e-5 -0.000446 0.003591 -In 8.74009 11.86548 11.90569 -0.000446 -6.9e-5 0.003591 -In 11.86548 8.82118 5.65558 -6.9e-5 0.000446 -0.003591 -In 11.66568 5.8956 8.77426 -0.000926 0.000926 -0.007073 -In 8.82118 11.86548 5.65558 0.000446 -6.9e-5 -0.003591 -In 8.82118 5.6958 11.90569 0.000446 6.9e-5 0.003591 -In 5.8956 11.66568 8.77426 0.000926 -0.000926 -0.007073 -In 5.6958 8.82118 11.90569 6.9e-5 0.000446 0.003591 -In 8.74009 5.6958 5.65558 -0.000446 6.9e-5 -0.003591 -In 5.6958 8.74009 5.65558 6.9e-5 -0.000446 -0.003591 -In 5.8956 5.8956 8.78702 0.000926 0.000926 0.007073 -In 14.637 8.78064 8.78064 -0.002216 -0.0 -0.0 -In 8.78064 14.637 8.78064 -0.0 -0.002216 -0.0 -In 8.78064 8.78064 14.66912 -0.0 -0.0 0.002113 -In 8.78064 8.78064 2.89215 -0.0 -0.0 -0.002113 -In 8.78064 2.92428 8.78064 -0.0 0.002216 -0.0 -In 2.92428 8.78064 8.78064 0.002216 -0.0 -0.0 -In 14.64011 11.71365 11.70478 -0.00048 -0.001659 0.001482 -In 11.71365 14.64011 11.70478 -0.001659 -0.00048 0.001482 -In 11.72058 11.72058 14.66861 0.000732 0.000732 -0.000331 -In 14.62961 11.71541 5.86176 -0.000737 -0.00242 0.000481 -In 11.71541 14.62961 5.86176 -0.00242 -0.000737 0.000481 -In 14.62961 5.84587 11.69952 -0.000737 0.00242 -0.000481 -In 11.73593 5.82535 14.68362 0.000437 -0.000437 0.001582 -In 5.84587 14.62961 11.69952 0.00242 -0.000737 -0.000481 -In 5.82535 11.73593 14.68362 -0.000437 0.000437 0.001582 -In 14.64011 5.84762 5.85649 -0.00048 0.001659 -0.001482 -In 11.73593 11.73593 2.87766 0.000437 0.000437 -0.001582 -In 11.71541 2.93167 11.69952 -0.00242 0.000737 -0.000481 -In 5.84762 14.64011 5.85649 0.001659 -0.00048 -0.001482 -In 5.84069 5.84069 14.66861 -0.000732 -0.000732 -0.000331 -In 2.93167 11.71541 11.69952 0.000737 -0.00242 -0.000481 -In 11.72058 5.84069 2.89266 0.000732 -0.000732 0.000331 -In 11.71365 2.92116 5.85649 -0.001659 0.00048 -0.001482 -In 5.84069 11.72058 2.89266 -0.000732 0.000732 0.000331 -In 2.92116 11.71365 5.85649 0.00048 -0.001659 -0.001482 -In 5.84762 2.92116 11.70478 0.001659 0.00048 0.001482 -In 2.92116 5.84762 11.70478 0.00048 0.001659 0.001482 -In 5.82535 5.82535 2.87766 -0.000437 -0.000437 -0.001582 -In 5.84587 2.93167 5.86176 0.00242 0.000737 0.000481 -In 2.93167 5.84587 5.86176 0.000737 0.00242 0.000481 -In 14.62579 14.62579 8.78953 0.000369 0.000369 -0.000391 -In 14.70348 8.76549 14.69676 0.00213 -0.002109 0.001936 -In 8.76549 14.70348 14.69676 -0.002109 0.00213 0.001936 -In 14.70348 8.79579 2.86451 0.00213 0.002109 -0.001936 -In 14.62579 2.93548 8.77175 0.000369 -0.000369 0.000391 -In 8.79579 14.70348 2.86451 0.002109 0.00213 -0.001936 -In 8.79579 2.85779 14.69676 0.002109 -0.00213 0.001936 -In 2.93548 14.62579 8.77175 -0.000369 0.000369 0.000391 -In 2.85779 8.79579 14.69676 -0.00213 0.002109 0.001936 -In 8.76549 2.85779 2.86451 -0.002109 -0.00213 -0.001936 -In 2.85779 8.76549 2.86451 -0.00213 -0.002109 -0.001936 -In 2.93548 2.93548 8.78953 -0.000369 -0.000369 -0.000391 -In -0.0 11.70727 8.78064 -0.0 -0.00147 -0.0 -In -0.0 8.78064 11.70822 -0.0 -0.0 -0.002953 -In 11.70727 0.0 8.78064 -0.00147 -0.0 -0.0 -In 8.78064 0.0 11.70822 -0.0 -0.0 -0.002953 -In 11.72358 8.78064 -0.0 -0.000688 -0.0 -0.0 -In 8.78064 11.72358 -0.0 -0.0 -0.000688 -0.0 -In -0.0 8.78064 5.85306 -0.0 -0.0 0.002953 -In -0.0 5.854 8.78064 -0.0 0.00147 -0.0 -In 8.78064 0.0 5.85306 -0.0 -0.0 0.002953 -In 5.854 0.0 8.78064 0.00147 -0.0 -0.0 -In 8.78064 5.83769 -0.0 -0.0 0.000688 -0.0 -In 5.83769 8.78064 -0.0 0.000688 -0.0 -0.0 -In 14.64396 14.64396 14.62674 0.000457 0.000457 -0.000598 -In 14.64239 14.64239 2.93297 -0.000471 -0.000471 0.000467 -In 14.64239 2.91888 14.6283 -0.000471 0.000471 -0.000467 -In 2.91888 14.64239 14.6283 0.000471 -0.000471 -0.000467 -In 14.64396 2.91732 2.93453 0.000457 -0.000457 0.000598 -In 2.91732 14.64396 2.93453 -0.000457 0.000457 0.000598 -In 2.91732 2.91732 14.62674 -0.000457 -0.000457 -0.000598 -In 2.91888 2.91888 2.93297 0.000471 0.000471 0.000467 -In 0.00359 14.64033 11.69926 0.000735 -0.001393 -0.00095 -In 0.00446 11.72113 14.61864 -0.000228 -0.000413 0.000376 -In 14.64033 0.00359 11.69926 -0.001393 0.000735 -0.00095 -In 14.65609 11.7267 17.55652 0.000231 -8.9e-5 -0.000628 -In 11.72113 0.00446 14.61864 -0.000413 -0.000228 0.000376 -In 11.7267 14.65609 17.55652 -8.9e-5 0.000231 -0.000628 -In 17.55768 14.64033 5.86201 -0.000735 -0.001393 0.00095 -In 14.64033 17.55768 5.86201 -0.001393 -0.000735 0.00095 -In 17.55681 5.84014 14.61864 0.000228 0.000413 0.000376 -In 14.65609 5.83458 0.00475 0.000231 8.9e-5 0.000628 -In 17.55681 11.72113 2.94264 0.000228 -0.000413 -0.000376 -In 5.84014 17.55681 14.61864 0.000413 0.000228 0.000376 -In 5.83458 14.65609 0.00475 8.9e-5 0.000231 0.000628 -In 11.72113 17.55681 2.94264 -0.000413 0.000228 -0.000376 -In 17.55768 2.92095 11.69926 -0.000735 0.001393 -0.00095 -In 11.7267 2.90519 0.00475 -8.9e-5 -0.000231 0.000628 -In 0.00446 5.84014 2.94264 -0.000228 0.000413 -0.000376 -In 2.92095 17.55768 11.69926 0.001393 -0.000735 -0.00095 -In 0.00359 2.92095 5.86201 0.000735 0.001393 0.00095 -In 2.90519 11.7267 0.00475 -0.000231 -8.9e-5 0.000628 -In 5.84014 0.00446 2.94264 0.000413 -0.000228 -0.000376 -In 2.92095 0.00359 5.86201 0.001393 0.000735 0.00095 -In 5.83458 2.90519 17.55652 8.9e-5 -0.000231 -0.000628 -In 2.90519 5.83458 17.55652 -0.000231 8.9e-5 -0.000628 -In -0.0 0.0 8.78064 -0.0 -0.0 -0.0 -In -0.0 8.78064 -0.0 -0.0 -0.0 -0.0 -In 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 -In -0.0 0.0 14.6316 -0.0 -0.0 -0.001023 -In -0.0 14.64091 -0.0 -0.0 -7.3e-5 -0.0 -In 14.64091 0.0 -0.0 -7.3e-5 -0.0 -0.0 -In -0.0 0.0 2.92968 -0.0 -0.0 0.001023 -In -0.0 2.92036 -0.0 -0.0 7.3e-5 -0.0 -In 2.92036 0.0 -0.0 7.3e-5 -0.0 -0.0 -P 10.46569 10.46569 10.70952 -0.002839 -0.002839 -0.001021 -P 10.46569 7.09558 6.85176 -0.002839 0.002839 0.001021 -P 7.09558 10.46569 6.85176 0.002839 -0.002839 0.001021 -P 7.09558 7.09558 10.70952 0.002839 0.002839 -0.001021 -P 13.15465 10.22938 7.31284 -0.000262 0.000908 -0.000415 -P 13.15465 7.33189 10.24844 -0.000262 -0.000908 0.000415 -P 10.22938 13.15465 7.31284 0.000908 -0.000262 -0.000415 -P 10.26421 7.29706 13.23724 0.000829 -0.000829 0.004396 -P 7.33189 13.15465 10.24844 -0.000908 -0.000262 0.000415 -P 7.29706 10.26421 13.23724 -0.000829 0.000829 0.004396 -P 10.26421 10.26421 4.32404 0.000829 0.000829 -0.004396 -P 10.22938 4.40663 10.24844 0.000908 0.000262 0.000415 -P 4.40663 10.22938 10.24844 0.000262 0.000908 0.000415 -P 7.29706 7.29706 4.32404 -0.000829 -0.000829 -0.004396 -P 7.33189 4.40663 7.31284 -0.000908 0.000262 -0.000415 -P 4.40663 7.33189 7.31284 0.000262 -0.000908 -0.000415 -P 13.1493 13.1493 10.23525 0.000103 0.000103 0.004649 -P 13.2738 10.27354 13.28262 -0.001283 -0.000854 0.000763 -P 10.27354 13.2738 13.28262 -0.000854 -0.001283 0.000763 -P 13.2738 7.28774 4.27866 -0.001283 0.000854 -0.000763 -P 13.1493 4.41198 7.32603 0.000103 -0.000103 -0.004649 -P 7.28774 13.2738 4.27866 0.000854 -0.001283 -0.000763 -P 4.41198 13.1493 7.32603 -0.000103 0.000103 -0.004649 -P 7.28774 4.28747 13.28262 0.000854 0.001283 0.000763 -P 4.28747 7.28774 13.28262 0.001283 0.000854 0.000763 -P 10.27354 4.28747 4.27866 -0.000854 0.001283 -0.000763 -P 4.28747 10.27354 4.27866 0.001283 -0.000854 -0.000763 -P 4.41198 4.41198 10.23525 -0.000103 -0.000103 0.004649 -P 16.09624 10.24367 10.24321 -0.001136 -0.000711 -0.001059 -P 10.24367 16.09624 10.24321 -0.000711 -0.001136 -0.001059 -P 10.25025 10.25025 16.11181 0.000845 0.000845 0.001038 -P 16.09624 7.3176 7.31806 -0.001136 0.000711 0.001059 -P 13.1737 13.1737 4.38845 -9.2e-5 -9.2e-5 -0.000322 -P 13.1737 4.38757 13.17282 -9.2e-5 9.2e-5 0.000322 -P 7.3176 16.09624 7.31806 0.000711 -0.001136 0.001059 -P 7.31102 7.31102 16.11181 -0.000845 -0.000845 0.001038 -P 4.38757 13.1737 13.17282 9.2e-5 -9.2e-5 0.000322 -P 10.25025 7.31102 1.44947 0.000845 -0.000845 -0.001038 -P 7.31102 10.25025 1.44947 -0.000845 0.000845 -0.001038 -P 10.24367 1.46503 7.31806 -0.000711 0.001136 0.001059 -P 7.3176 1.46503 10.24321 0.000711 0.001136 -0.001059 -P 1.46503 10.24367 7.31806 0.001136 -0.000711 0.001059 -P 1.46503 7.3176 10.24321 0.001136 0.000711 -0.001059 -P 4.38757 4.38757 4.38845 9.2e-5 9.2e-5 -0.000322 -P 16.0953 13.17176 7.32308 -0.000591 -0.000378 0.000484 -P 13.17176 16.0953 7.32308 -0.000378 -0.000591 0.000484 -P 16.09709 7.31109 13.16259 7.5e-5 0.000225 1.1e-5 -P 13.19687 7.30936 16.11962 0.00035 1.6e-5 7.8e-5 -P 7.31109 16.09709 13.16259 0.000225 7.5e-5 1.1e-5 -P 7.30936 13.19687 16.11962 1.6e-5 0.00035 7.8e-5 -P 16.09709 10.25019 4.39869 7.5e-5 -0.000225 -1.1e-5 -P 16.0953 4.38952 10.2382 -0.000591 0.000378 -0.000484 -P 10.25019 16.09709 4.39869 -0.000225 7.5e-5 -1.1e-5 -P 10.25191 4.36441 16.11962 -1.6e-5 -0.00035 7.8e-5 -P 4.38952 16.0953 10.2382 0.000378 -0.000591 -0.000484 -P 4.36441 10.25191 16.11962 -0.00035 -1.6e-5 7.8e-5 -P 13.19687 10.25191 1.44165 0.00035 -1.6e-5 -7.8e-5 -P 10.25191 13.19687 1.44165 -1.6e-5 0.00035 -7.8e-5 -P 13.17176 1.46598 10.2382 -0.000378 0.000591 -0.000484 -P 10.25019 1.46418 13.16259 -0.000225 -7.5e-5 1.1e-5 -P 1.46598 13.17176 10.2382 0.000591 -0.000378 -0.000484 -P 1.46418 10.25019 13.16259 -7.5e-5 -0.000225 1.1e-5 -P 7.30936 4.36441 1.44165 1.6e-5 -0.00035 -7.8e-5 -P 7.31109 1.46418 4.39869 0.000225 -7.5e-5 -1.1e-5 -P 4.36441 7.30936 1.44165 -0.00035 1.6e-5 -7.8e-5 -P 4.38952 1.46598 7.32308 0.000378 0.000591 0.000484 -P 1.46418 7.31109 4.39869 -7.5e-5 0.000225 -1.1e-5 -P 1.46598 4.38952 7.32308 0.000591 0.000378 0.000484 -P 16.10059 13.18196 13.15973 0.000549 -5.6e-5 -2.4e-5 -P 13.18196 16.10059 13.15973 -5.6e-5 0.000549 -2.4e-5 -P 13.19163 13.19163 16.10599 0.000791 0.000791 0.000368 -P 16.10059 4.37931 4.40155 0.000549 5.6e-5 2.4e-5 -P 4.37931 16.10059 4.40155 5.6e-5 0.000549 2.4e-5 -P 4.36964 4.36964 16.10599 -0.000791 -0.000791 0.000368 -P 13.19163 4.36964 1.45528 0.000791 -0.000791 -0.000368 -P 13.18196 1.46068 4.40155 -5.6e-5 -0.000549 2.4e-5 -P 4.36964 13.19163 1.45528 -0.000791 0.000791 -0.000368 -P 1.46068 13.18196 4.40155 -0.000549 -5.6e-5 2.4e-5 -P 4.37931 1.46068 13.15973 5.6e-5 -0.000549 -2.4e-5 -P 1.46068 4.37931 13.15973 -0.000549 5.6e-5 -2.4e-5 -P 16.09578 16.09578 10.23813 -0.000183 -0.000183 -1.3e-5 -P 16.13501 10.26493 16.11531 0.000557 0.00063 0.000686 -P 10.26493 16.13501 16.11531 0.00063 0.000557 0.000686 -P 16.13501 7.29635 1.44596 0.000557 -0.00063 -0.000686 -P 16.09578 1.4655 7.32314 -0.000183 0.000183 1.3e-5 -P 7.29635 16.13501 1.44596 -0.00063 0.000557 -0.000686 -P 1.4655 16.09578 7.32314 0.000183 -0.000183 1.3e-5 -P 7.29635 1.42627 16.11531 -0.00063 -0.000557 0.000686 -P 1.42627 7.29635 16.11531 -0.000557 -0.00063 0.000686 -P 10.26493 1.42627 1.44596 0.00063 -0.000557 -0.000686 -P 1.42627 10.26493 1.44596 -0.000557 0.00063 -0.000686 -P 1.4655 1.4655 10.23813 0.000183 0.000183 -1.3e-5 -P 16.10145 16.10145 4.39741 -0.000152 -0.000152 0.000972 -P 16.10491 4.3787 16.08883 -0.000436 -0.000376 -4.9e-5 -P 16.10491 13.18258 1.47245 -0.000436 0.000376 4.9e-5 -P 4.3787 16.10491 16.08883 -0.000376 -0.000436 -4.9e-5 -P 13.18258 16.10491 1.47245 0.000376 -0.000436 4.9e-5 -P 16.10145 1.45983 13.16387 -0.000152 0.000152 -0.000972 -P 13.18258 1.45637 16.08883 0.000376 0.000436 -4.9e-5 -P 1.45983 16.10145 13.16387 0.000152 -0.000152 -0.000972 -P 1.45637 13.18258 16.08883 0.000436 0.000376 -4.9e-5 -P 4.3787 1.45637 1.47245 -0.000376 0.000436 4.9e-5 -P 1.45637 4.3787 1.47245 0.000436 -0.000376 4.9e-5 -P 1.45983 1.45983 4.39741 0.000152 0.000152 0.000972 -P 16.10106 16.10106 16.09628 0.000376 0.000376 -0.000513 -P 16.10106 1.46022 1.465 0.000376 -0.000376 0.000513 -P 1.46022 16.10106 1.465 -0.000376 0.000376 0.000513 -P 1.46022 1.46022 16.09628 -0.000376 -0.000376 -0.000513 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.4186398 stress="-4.66169 0.0 -0.0 0.0 -4.66169 -0.0 -0.0 -0.0 -1.97198" pbc="T T T" -In 8.78064 8.78064 10.06842 -0.0 -0.0 0.016515 -In 8.78064 8.78064 7.49285 -0.0 -0.0 -0.016515 -In 11.66625 11.66625 8.78809 -0.005403 -0.005403 0.009002 -In 11.86582 8.7394 11.90688 -0.005631 -2.8e-5 -0.001247 -In 8.7394 11.86582 11.90688 -2.8e-5 -0.005631 -0.001247 -In 11.86582 8.82188 5.6544 -0.005631 2.8e-5 0.001247 -In 11.66625 5.89502 8.77318 -0.005403 0.005403 -0.009002 -In 8.82188 11.86582 5.6544 2.8e-5 -0.005631 0.001247 -In 8.82188 5.69546 11.90688 2.8e-5 0.005631 -0.001247 -In 5.89502 11.66625 8.77318 0.005403 -0.005403 -0.009002 -In 5.69546 8.82188 11.90688 0.005631 2.8e-5 -0.001247 -In 8.7394 5.69546 5.6544 -2.8e-5 0.005631 0.001247 -In 5.69546 8.7394 5.6544 0.005631 -2.8e-5 0.001247 -In 5.89502 5.89502 8.78809 0.005403 0.005403 0.009002 -In 14.63581 8.78064 8.78064 0.000685 -0.0 0.0 -In 8.78064 14.63581 8.78064 -0.0 0.000685 0.0 -In 8.78064 8.78064 14.67003 -0.0 -0.0 0.00076 -In 8.78064 8.78064 2.89125 -0.0 -0.0 -0.00076 -In 8.78064 2.92546 8.78064 -0.0 -0.000685 0.0 -In 2.92546 8.78064 8.78064 -0.000685 -0.0 0.0 -In 14.63993 11.71296 11.70551 0.001046 0.000242 -0.000141 -In 11.71296 14.63993 11.70551 0.000242 0.001046 -0.000141 -In 11.7209 11.7209 14.66858 0.00074 0.00074 0.000799 -In 14.6293 11.71471 5.86166 0.000522 0.000365 0.001579 -In 11.71471 14.6293 5.86166 0.000365 0.000522 0.001579 -In 14.6293 5.84656 11.69961 0.000522 -0.000365 -0.001579 -In 11.7361 5.82518 14.68397 0.002394 -0.002394 0.002518 -In 5.84656 14.6293 11.69961 -0.000365 0.000522 -0.001579 -In 5.82518 11.7361 14.68397 -0.002394 0.002394 0.002518 -In 14.63993 5.84831 5.85576 0.001046 -0.000242 0.000141 -In 11.7361 11.7361 2.8773 0.002394 0.002394 -0.002518 -In 11.71471 2.93197 11.69961 0.000365 -0.000522 -0.001579 -In 5.84831 14.63993 5.85576 -0.000242 0.001046 0.000141 -In 5.84038 5.84038 14.66858 -0.00074 -0.00074 0.000799 -In 2.93197 11.71471 11.69961 -0.000522 0.000365 -0.001579 -In 11.7209 5.84038 2.89269 0.00074 -0.00074 -0.000799 -In 11.71296 2.92134 5.85576 0.000242 -0.001046 0.000141 -In 5.84038 11.7209 2.89269 -0.00074 0.00074 -0.000799 -In 2.92134 11.71296 5.85576 -0.001046 0.000242 0.000141 -In 5.84831 2.92134 11.70551 -0.000242 -0.001046 -0.000141 -In 2.92134 5.84831 11.70551 -0.001046 -0.000242 -0.000141 -In 5.82518 5.82518 2.8773 -0.002394 -0.002394 -0.002518 -In 5.84656 2.93197 5.86166 -0.000365 -0.000522 0.001579 -In 2.93197 5.84656 5.86166 -0.000522 -0.000365 0.001579 -In 14.62564 14.62564 8.78964 0.000297 0.000297 0.000995 -In 14.70403 8.76504 14.6973 0.000576 0.000558 -0.000336 -In 8.76504 14.70403 14.6973 0.000558 0.000576 -0.000336 -In 14.70403 8.79624 2.86397 0.000576 -0.000558 0.000336 -In 14.62564 2.93564 8.77164 0.000297 -0.000297 -0.000995 -In 8.79624 14.70403 2.86397 -0.000558 0.000576 0.000336 -In 8.79624 2.85725 14.6973 -0.000558 -0.000576 -0.000336 -In 2.93564 14.62564 8.77164 -0.000297 0.000297 -0.000995 -In 2.85725 8.79624 14.6973 -0.000576 -0.000558 -0.000336 -In 8.76504 2.85725 2.86397 0.000558 -0.000576 0.000336 -In 2.85725 8.76504 2.86397 -0.000576 0.000558 0.000336 -In 2.93564 2.93564 8.78964 -0.000297 -0.000297 0.000995 -In -0.0 11.70698 8.78064 -0.0 -0.000684 0.0 -In -0.0 8.78064 11.70742 -0.0 -0.0 -0.001149 -In 11.70698 0.0 8.78064 -0.000684 -0.0 0.0 -In 8.78064 0.0 11.70742 -0.0 -0.0 -0.001149 -In 11.72337 8.78064 -0.0 0.000953 -0.0 0.0 -In 8.78064 11.72337 -0.0 -0.0 0.000953 0.0 -In -0.0 8.78064 5.85385 -0.0 -0.0 0.001149 -In -0.0 5.85429 8.78064 -0.0 0.000684 0.0 -In 8.78064 0.0 5.85385 -0.0 -0.0 0.001149 -In 5.85429 0.0 8.78064 0.000684 -0.0 0.0 -In 8.78064 5.8379 -0.0 -0.0 -0.000953 0.0 -In 5.8379 8.78064 -0.0 -0.000953 -0.0 0.0 -In 14.64405 14.64405 14.62648 0.001281 0.001281 0.000334 -In 14.64219 14.64219 2.93314 0.000731 0.000731 0.000978 -In 14.64219 2.91908 14.62814 0.000731 -0.000731 -0.000978 -In 2.91908 14.64219 14.62814 -0.000731 0.000731 -0.000978 -In 14.64405 2.91722 2.9348 0.001281 -0.001281 -0.000334 -In 2.91722 14.64405 2.9348 -0.001281 0.001281 -0.000334 -In 2.91722 2.91722 14.62648 -0.001281 -0.001281 0.000334 -In 2.91908 2.91908 2.93314 -0.000731 -0.000731 0.000978 -In 0.00377 14.63986 11.69903 0.000801 0.000512 -0.001927 -In 0.00443 11.72098 14.61886 0.000647 0.001018 -0.000979 -In 14.63986 0.00377 11.69903 0.000512 0.000801 -0.001927 -In 14.65611 11.72655 17.55648 0.000371 0.001429 0.000294 -In 11.72098 0.00443 14.61886 0.001018 0.000647 -0.000979 -In 11.72655 14.65611 17.55648 0.001429 0.000371 0.000294 -In 17.5575 14.63986 5.86225 -0.000801 0.000512 0.001927 -In 14.63986 17.5575 5.86225 0.000512 -0.000801 0.001927 -In 17.55684 5.84029 14.61886 -0.000647 -0.001018 -0.000979 -In 14.65611 5.83473 0.00479 0.000371 -0.001429 -0.000294 -In 17.55684 11.72098 2.94242 -0.000647 0.001018 0.000979 -In 5.84029 17.55684 14.61886 -0.001018 -0.000647 -0.000979 -In 5.83473 14.65611 0.00479 -0.001429 0.000371 -0.000294 -In 11.72098 17.55684 2.94242 0.001018 -0.000647 0.000979 -In 17.5575 2.92142 11.69903 -0.000801 -0.000512 -0.001927 -In 11.72655 2.90517 0.00479 0.001429 -0.000371 -0.000294 -In 0.00443 5.84029 2.94242 0.000647 -0.001018 0.000979 -In 2.92142 17.5575 11.69903 -0.000512 -0.000801 -0.001927 -In 0.00377 2.92142 5.86225 0.000801 -0.000512 0.001927 -In 2.90517 11.72655 0.00479 -0.000371 0.001429 -0.000294 -In 5.84029 0.00443 2.94242 -0.001018 0.000647 0.000979 -In 2.92142 0.00377 5.86225 -0.000512 0.000801 0.001927 -In 5.83473 2.90517 17.55648 -0.001429 -0.000371 0.000294 -In 2.90517 5.83473 17.55648 -0.000371 -0.001429 0.000294 -In -0.0 0.0 8.78064 -0.0 -0.0 0.0 -In -0.0 8.78064 -0.0 -0.0 -0.0 0.0 -In 8.78064 0.0 -0.0 -0.0 -0.0 0.0 -In -0.0 0.0 14.63123 -0.0 -0.0 -0.00087 -In -0.0 14.64086 -0.0 -0.0 0.000718 0.0 -In 14.64086 0.0 -0.0 0.000718 -0.0 0.0 -In -0.0 0.0 2.93005 -0.0 -0.0 0.00087 -In -0.0 2.92041 -0.0 -0.0 -0.000718 0.0 -In 2.92041 0.0 -0.0 -0.000718 -0.0 0.0 -P 10.46551 10.46551 10.71108 -0.003189 -0.003189 -0.005669 -P 10.46551 7.09577 6.85019 -0.003189 0.003189 0.005669 -P 7.09577 10.46551 6.85019 0.003189 -0.003189 0.005669 -P 7.09577 7.09577 10.71108 0.003189 0.003189 -0.005669 -P 13.15408 10.22943 7.3129 -0.001484 0.001714 -0.000783 -P 13.15408 7.33184 10.24837 -0.001484 -0.001714 0.000783 -P 10.22943 13.15408 7.3129 0.001714 -0.001484 -0.000783 -P 10.2644 7.29688 13.23853 -0.000397 0.000397 0.002278 -P 7.33184 13.15408 10.24837 -0.001714 -0.001484 0.000783 -P 7.29688 10.2644 13.23853 0.000397 -0.000397 0.002278 -P 10.2644 10.2644 4.32274 -0.000397 -0.000397 -0.002278 -P 10.22943 4.4072 10.24837 0.001714 0.001484 0.000783 -P 4.4072 10.22943 10.24837 0.001484 0.001714 0.000783 -P 7.29688 7.29688 4.32274 0.000397 0.000397 -0.002278 -P 7.33184 4.4072 7.3129 -0.001714 0.001484 -0.000783 -P 4.4072 7.33184 7.3129 0.001484 -0.001714 -0.000783 -P 13.14949 13.14949 10.23624 0.000691 0.000691 0.004762 -P 13.27367 10.27297 13.2831 0.002573 0.000418 0.004178 -P 10.27297 13.27367 13.2831 0.000418 0.002573 0.004178 -P 13.27367 7.28831 4.27817 0.002573 -0.000418 -0.004178 -P 13.14949 4.41178 7.32504 0.000691 -0.000691 -0.004762 -P 7.28831 13.27367 4.27817 -0.000418 0.002573 -0.004178 -P 4.41178 13.14949 7.32504 -0.000691 0.000691 -0.004762 -P 7.28831 4.28761 13.2831 -0.000418 -0.002573 0.004178 -P 4.28761 7.28831 13.2831 -0.002573 -0.000418 0.004178 -P 10.27297 4.28761 4.27817 0.000418 -0.002573 -0.004178 -P 4.28761 10.27297 4.27817 -0.002573 0.000418 -0.004178 -P 4.41178 4.41178 10.23624 -0.000691 -0.000691 0.004762 -P 16.09562 10.24345 10.24289 0.000157 0.00017 -0.000305 -P 10.24345 16.09562 10.24289 0.00017 0.000157 -0.000305 -P 10.25055 10.25055 16.11182 0.000458 0.000458 0.00199 -P 16.09562 7.31782 7.31838 0.000157 -0.00017 0.000305 -P 13.17364 13.17364 4.38868 -0.001314 -0.001314 -0.001198 -P 13.17364 4.38763 13.17259 -0.001314 0.001314 0.001198 -P 7.31782 16.09562 7.31838 -0.00017 0.000157 0.000305 -P 7.31072 7.31072 16.11182 -0.000458 -0.000458 0.00199 -P 4.38763 13.17364 13.17259 0.001314 -0.001314 0.001198 -P 10.25055 7.31072 1.44946 0.000458 -0.000458 -0.00199 -P 7.31072 10.25055 1.44946 -0.000458 0.000458 -0.00199 -P 10.24345 1.46566 7.31838 0.00017 -0.000157 0.000305 -P 7.31782 1.46566 10.24289 -0.00017 -0.000157 -0.000305 -P 1.46566 10.24345 7.31838 -0.000157 0.00017 0.000305 -P 1.46566 7.31782 10.24289 -0.000157 -0.00017 -0.000305 -P 4.38763 4.38763 4.38868 0.001314 0.001314 -0.001198 -P 16.09482 13.17142 7.32325 0.000909 -0.001968 -0.000767 -P 13.17142 16.09482 7.32325 -0.001968 0.000909 -0.000767 -P 16.09725 7.31125 13.16254 0.001635 0.000117 -0.000633 -P 13.19697 7.30947 16.11972 -0.000595 -0.001238 0.001495 -P 7.31125 16.09725 13.16254 0.000117 0.001635 -0.000633 -P 7.30947 13.19697 16.11972 -0.001238 -0.000595 0.001495 -P 16.09725 10.25003 4.39873 0.001635 -0.000117 0.000633 -P 16.09482 4.38985 10.23803 0.000909 0.001968 0.000767 -P 10.25003 16.09725 4.39873 -0.000117 0.001635 0.000633 -P 10.25181 4.3643 16.11972 0.001238 0.000595 0.001495 -P 4.38985 16.09482 10.23803 0.001968 0.000909 0.000767 -P 4.3643 10.25181 16.11972 0.000595 0.001238 0.001495 -P 13.19697 10.25181 1.44155 -0.000595 0.001238 -0.001495 -P 10.25181 13.19697 1.44155 0.001238 -0.000595 -0.001495 -P 13.17142 1.46646 10.23803 -0.001968 -0.000909 0.000767 -P 10.25003 1.46402 13.16254 -0.000117 -0.001635 -0.000633 -P 1.46646 13.17142 10.23803 -0.000909 -0.001968 0.000767 -P 1.46402 10.25003 13.16254 -0.001635 -0.000117 -0.000633 -P 7.30947 4.3643 1.44155 -0.001238 0.000595 -0.001495 -P 7.31125 1.46402 4.39873 0.000117 -0.001635 0.000633 -P 4.3643 7.30947 1.44155 0.000595 -0.001238 -0.001495 -P 4.38985 1.46646 7.32325 0.001968 -0.000909 -0.000767 -P 1.46402 7.31125 4.39873 -0.001635 0.000117 0.000633 -P 1.46646 4.38985 7.32325 -0.000909 0.001968 -0.000767 -P 16.10073 13.18187 13.15977 -0.000176 -0.001679 -6.8e-5 -P 13.18187 16.10073 13.15977 -0.001679 -0.000176 -6.8e-5 -P 13.19194 13.19194 16.10615 -0.000452 -0.000452 -0.001256 -P 16.10073 4.3794 4.40151 -0.000176 0.001679 6.8e-5 -P 4.3794 16.10073 4.40151 0.001679 -0.000176 6.8e-5 -P 4.36934 4.36934 16.10615 0.000452 0.000452 -0.001256 -P 13.19194 4.36934 1.45513 -0.000452 0.000452 0.001256 -P 13.18187 1.46055 4.40151 -0.001679 0.000176 6.8e-5 -P 4.36934 13.19194 1.45513 0.000452 -0.000452 0.001256 -P 1.46055 13.18187 4.40151 0.000176 -0.001679 6.8e-5 -P 4.3794 1.46055 13.15977 0.001679 0.000176 -6.8e-5 -P 1.46055 4.3794 13.15977 0.000176 0.001679 -6.8e-5 -P 16.09568 16.09568 10.23802 0.00014 0.00014 0.00189 -P 16.13514 10.26492 16.11552 0.000272 0.000516 0.000158 -P 10.26492 16.13514 16.11552 0.000516 0.000272 0.000158 -P 16.13514 7.29635 1.44576 0.000272 -0.000516 -0.000158 -P 16.09568 1.4656 7.32326 0.00014 -0.00014 -0.00189 -P 7.29635 16.13514 1.44576 -0.000516 0.000272 -0.000158 -P 1.4656 16.09568 7.32326 -0.00014 0.00014 -0.00189 -P 7.29635 1.42614 16.11552 -0.000516 -0.000272 0.000158 -P 1.42614 7.29635 16.11552 -0.000272 -0.000516 0.000158 -P 10.26492 1.42614 1.44576 0.000516 -0.000272 -0.000158 -P 1.42614 10.26492 1.44576 -0.000272 0.000516 -0.000158 -P 1.4656 1.4656 10.23802 -0.00014 -0.00014 0.00189 -P 16.10131 16.10131 4.39766 -0.000122 -0.000122 0.000928 -P 16.10483 4.37865 16.08876 -0.000558 0.00069 0.000688 -P 16.10483 13.18263 1.47251 -0.000558 -0.00069 -0.000688 -P 4.37865 16.10483 16.08876 0.00069 -0.000558 0.000688 -P 13.18263 16.10483 1.47251 -0.00069 -0.000558 -0.000688 -P 16.10131 1.45997 13.16362 -0.000122 0.000122 -0.000928 -P 13.18263 1.45645 16.08876 -0.00069 0.000558 0.000688 -P 1.45997 16.10131 13.16362 0.000122 -0.000122 -0.000928 -P 1.45645 13.18263 16.08876 0.000558 -0.00069 0.000688 -P 4.37865 1.45645 1.47251 0.00069 0.000558 -0.000688 -P 1.45645 4.37865 1.47251 0.000558 0.00069 -0.000688 -P 1.45997 1.45997 4.39766 0.000122 0.000122 0.000928 -P 16.10113 16.10113 16.09621 0.000151 0.000151 -0.000946 -P 16.10113 1.46014 1.46506 0.000151 -0.000151 0.000946 -P 1.46014 16.10113 1.46506 -0.000151 0.000151 0.000946 -P 1.46014 1.46014 16.09621 -0.000151 -0.000151 -0.000946 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.70939206 stress="-4.86968 0.13623 0.0 0.13623 -4.86968 0.0 0.0 0.0 -5.2613" pbc="T T T" -In 8.78064 8.78064 9.09556 0.0 0.0 -0.555941 -In 10.39936 10.39936 10.33814 0.333682 0.333682 0.289605 -In 10.54725 7.01403 7.09828 -0.009316 0.009316 -0.01156 -In 7.01403 10.54725 7.09828 0.009316 -0.009316 -0.01156 -In 7.16191 7.16191 10.33814 -0.333682 -0.333682 0.289605 -In 13.20289 10.23104 7.31777 0.00615 0.005844 0.000629 -In 13.20506 7.35903 10.29165 -0.002099 -0.013465 -0.002705 -In 10.23104 13.20289 7.31777 0.005844 0.00615 0.000629 -In 10.23822 7.32306 13.17759 -4.7e-5 4.7e-5 -0.006508 -In 7.35903 13.20506 10.29165 -0.013465 -0.002099 -0.002705 -In 7.32306 10.23822 13.17759 4.7e-5 -4.7e-5 -0.006508 -In 10.18808 10.18808 4.4864 -0.003039 -0.003039 0.018996 -In 10.20224 4.35622 10.29165 0.013465 0.002099 -0.002705 -In 4.35622 10.20224 10.29165 0.002099 0.013465 -0.002705 -In 7.37319 7.37319 4.4864 0.003039 0.003039 0.018996 -In 7.33024 4.35839 7.31777 -0.005844 -0.00615 0.000629 -In 4.35839 7.33024 7.31777 -0.00615 -0.005844 0.000629 -In 13.21046 13.21046 10.23884 0.006029 0.006029 0.02433 -In 13.21152 10.25909 13.2248 -0.001535 0.019162 -0.003251 -In 10.25909 13.21152 13.2248 0.019162 -0.001535 -0.003251 -In 13.29283 7.28576 4.29424 0.007595 -0.028622 -0.009596 -In 13.20495 4.35632 7.32564 -0.013453 0.013453 -0.004444 -In 7.28576 13.29283 4.29424 -0.028622 0.007595 -0.009596 -In 4.35632 13.20495 7.32564 0.013453 -0.013453 -0.004444 -In 7.30218 4.34975 13.2248 -0.019162 0.001535 -0.003251 -In 4.34975 7.30218 13.2248 0.001535 -0.019162 -0.003251 -In 10.27551 4.26845 4.29424 0.028622 -0.007595 -0.009596 -In 4.26845 10.27551 4.29424 -0.007595 0.028622 -0.009596 -In 4.35081 4.35081 10.23884 -0.006029 -0.006029 0.02433 -In 16.10713 10.25238 10.26193 -0.002096 0.001635 0.002147 -In 10.25238 16.10713 10.26193 0.001635 -0.002096 0.002147 -In 10.24596 10.24596 16.11113 0.00098 0.00098 -0.002801 -In 16.10611 7.31141 7.31797 0.000865 0.000513 -6.4e-5 -In 13.16095 13.16095 4.3857 0.00202 0.00202 0.001581 -In 13.16894 4.39233 13.18422 0.001239 -0.001239 -0.001727 -In 7.31141 16.10611 7.31797 0.000513 0.000865 -6.4e-5 -In 7.31531 7.31531 16.11113 -0.00098 -0.00098 -0.002801 -In 4.39233 13.16894 13.18422 -0.001239 0.001239 -0.001727 -In 10.25024 7.31104 1.47118 0.004775 -0.004775 -0.001817 -In 7.31104 10.25024 1.47118 -0.004775 0.004775 -0.001817 -In 10.24986 1.45516 7.31797 -0.000513 -0.000865 -6.4e-5 -In 7.3089 1.45414 10.26193 -0.001635 0.002096 0.002147 -In 1.45516 10.24986 7.31797 -0.000865 -0.000513 -6.4e-5 -In 1.45414 7.3089 10.26193 0.002096 -0.001635 0.002147 -In 4.40033 4.40033 4.3857 -0.00202 -0.00202 0.001581 -In 16.09971 13.17258 7.31401 0.002258 -0.002405 0.004181 -In 13.17258 16.09971 7.31401 -0.002405 0.002258 0.004181 -In 16.10832 7.315 13.19163 -0.002511 -0.00299 -0.004123 -In 13.17118 7.31741 16.10742 -0.003139 -0.002874 -0.002728 -In 7.315 16.10832 13.19163 -0.00299 -0.002511 -0.004123 -In 7.31741 13.17118 16.10742 -0.002874 -0.003139 -0.002728 -In 16.10746 10.24823 4.38366 0.001489 0.0001 0.000728 -In 16.10277 4.3922 10.25363 0.000639 -0.00169 0.000673 -In 10.24823 16.10746 4.38366 0.0001 0.001489 0.000728 -In 10.24387 4.3901 16.10742 0.002874 0.003139 -0.002728 -In 4.3922 16.10277 10.25363 -0.00169 0.000639 0.000673 -In 4.3901 10.24387 16.10742 0.003139 0.002874 -0.002728 -In 13.15393 10.25978 1.47865 -0.001023 -6.2e-5 0.002089 -In 10.25978 13.15393 1.47865 -6.2e-5 -0.001023 0.002089 -In 13.16907 1.45851 10.25363 0.00169 -0.000639 0.000673 -In 10.24628 1.45296 13.19163 0.00299 0.002511 -0.004123 -In 1.45851 13.16907 10.25363 -0.000639 0.00169 0.000673 -In 1.45296 10.24628 13.19163 0.002511 0.00299 -0.004123 -In 7.3015 4.40734 1.47865 6.2e-5 0.001023 0.002089 -In 7.31304 1.45382 4.38366 -0.0001 -0.001489 0.000728 -In 4.40734 7.3015 1.47865 0.001023 6.2e-5 0.002089 -In 4.38869 1.46157 7.31401 0.002405 -0.002258 0.004181 -In 1.45382 7.31304 4.38366 -0.001489 -0.0001 0.000728 -In 1.46157 4.38869 7.31401 -0.002258 0.002405 0.004181 -In 16.09941 13.17957 13.17356 -0.006182 -0.004464 0.001449 -In 13.17957 16.09941 13.17356 -0.004464 -0.006182 0.001449 -In 13.18319 13.18319 16.11521 -0.004566 -0.004566 -0.006612 -In 16.10928 4.3689 4.38953 -0.003859 0.004471 -0.006368 -In 4.3689 16.10928 4.38953 0.004471 -0.003859 -0.006368 -In 4.37808 4.37808 16.11521 0.004566 0.004566 -0.006612 -In 13.18307 4.3782 1.44518 -0.000497 0.000497 0.006165 -In 13.19237 1.452 4.38953 -0.004471 0.003859 -0.006368 -In 4.3782 13.18307 1.44518 0.000497 -0.000497 0.006165 -In 1.452 13.19237 4.38953 0.003859 -0.004471 -0.006368 -In 4.38171 1.46187 13.17356 0.004464 0.006182 0.001449 -In 1.46187 4.38171 13.17356 0.006182 0.004464 0.001449 -In 16.10822 16.10822 10.24703 -0.000513 -0.000513 0.01153 -In 16.09427 10.2549 16.11202 -0.002766 0.007776 -0.003836 -In 10.2549 16.09427 16.11202 0.007776 -0.002766 -0.003836 -In 16.12698 7.30501 1.42733 -0.000245 -0.013766 0.002688 -In 16.10502 1.45625 7.31868 -0.002227 0.002227 -0.000753 -In 7.30501 16.12698 1.42733 -0.013766 -0.000245 0.002688 -In 1.45625 16.10502 7.31868 0.002227 -0.002227 -0.000753 -In 7.30638 1.46701 16.11202 -0.007776 0.002766 -0.003836 -In 1.46701 7.30638 16.11202 0.002766 -0.007776 -0.003836 -In 10.25626 1.4343 1.42733 0.013766 0.000245 0.002688 -In 1.4343 10.25626 1.42733 0.000245 0.013766 0.002688 -In 1.45305 1.45305 10.24703 0.000513 0.000513 0.01153 -In 16.098 16.098 4.39201 0.001556 0.001556 -0.004382 -In 16.10409 4.38065 16.09366 0.001103 0.000859 0.003204 -In 16.09728 13.17887 1.47146 0.002659 -0.002664 -0.00336 -In 4.38065 16.10409 16.09366 0.000859 0.001103 0.003204 -In 13.17887 16.09728 1.47146 -0.002664 0.002659 -0.00336 -In 16.09927 1.462 13.17149 0.001947 -0.001947 0.003295 -In 13.18062 1.45719 16.09366 -0.000859 -0.001103 0.003204 -In 1.462 16.09927 13.17149 -0.001947 0.001947 0.003295 -In 1.45719 13.18062 16.09366 -0.001103 -0.000859 0.003204 -In 4.3824 1.464 1.47146 0.002664 -0.002659 -0.00336 -In 1.464 4.3824 1.47146 -0.002659 0.002664 -0.00336 -In 1.46327 1.46327 4.39201 -0.001556 -0.001556 -0.004382 -In 16.10012 16.10012 16.09972 0.000269 0.000269 -0.000638 -In 16.10183 1.45944 1.46309 -0.000228 0.000228 -0.000649 -In 1.45944 16.10183 1.46309 0.000228 -0.000228 -0.000649 -In 1.46115 1.46115 16.09972 -0.000269 -0.000269 -0.000638 -P 8.78064 8.78064 6.67275 0.0 0.0 0.045615 -P 11.77499 11.77499 8.74769 -0.017038 -0.017038 -0.005715 -P 11.75407 8.8066 11.77307 -0.018024 0.00111 -0.018772 -P 8.8066 11.75407 11.77307 0.00111 -0.018024 -0.018772 -P 11.87689 8.73127 5.76562 -0.028227 0.007786 0.01652 -P 11.76801 5.79326 8.88135 -0.004287 0.004287 -0.034896 -P 8.73127 11.87689 5.76562 0.007786 -0.028227 0.01652 -P 8.75468 5.8072 11.77307 -0.00111 0.018024 -0.018772 -P 5.79326 11.76801 8.88135 0.004287 -0.004287 -0.034896 -P 5.8072 8.75468 11.77307 0.018024 -0.00111 -0.018772 -P 8.83 5.68438 5.76562 -0.007786 0.028227 0.01652 -P 5.68438 8.83 5.76562 0.028227 -0.007786 0.01652 -P 5.78629 5.78629 8.74769 0.017038 0.017038 -0.005715 -P 14.65767 8.78168 8.79339 -0.001976 -0.00255 0.000254 -P 8.78168 14.65767 8.79339 -0.00255 -0.001976 0.000254 -P 8.78064 8.78064 14.64751 0.0 0.0 -0.000636 -P 8.78064 8.78064 2.91858 0.0 0.0 0.002822 -P 8.7796 2.9036 8.79339 0.00255 0.001976 0.000254 -P 2.9036 8.7796 8.79339 0.001976 0.00255 0.000254 -P 14.63615 11.71703 11.71425 -0.003212 -0.000975 -0.000835 -P 11.71703 14.63615 11.71425 -0.000975 -0.003212 -0.000835 -P 11.71797 11.71797 14.66099 -0.003783 -0.003783 -0.001874 -P 14.64319 11.70956 5.84732 0.002725 0.002937 -0.004462 -P 11.70956 14.64319 5.84732 0.002937 0.002725 -0.004462 -P 14.64452 5.85123 11.72693 0.000236 0.000896 0.004529 -P 11.70386 5.85741 14.64089 -0.002306 0.002306 -0.000957 -P 5.85123 14.64452 11.72693 0.000896 0.000236 0.004529 -P 5.85741 11.70386 14.64089 0.002306 -0.002306 -0.000957 -P 14.65633 5.83143 5.85723 -0.003383 0.002139 -5.2e-5 -P 11.67451 11.67451 2.9771 -0.001559 -0.001559 0.000916 -P 11.71005 2.91675 11.72693 -0.000896 -0.000236 0.004529 -P 5.83143 14.65633 5.85723 0.002139 -0.003383 -5.2e-5 -P 5.8433 5.8433 14.66099 0.003783 0.003783 -0.001874 -P 2.91675 11.71005 11.72693 -0.000236 -0.000896 0.004529 -P 11.72881 5.83247 2.91221 -0.002357 0.002357 0.0076 -P 11.72985 2.90494 5.85723 -0.002139 0.003383 -5.2e-5 -P 5.83247 11.72881 2.91221 0.002357 -0.002357 0.0076 -P 2.90494 11.72985 5.85723 0.003383 -0.002139 -5.2e-5 -P 5.84425 2.92512 11.71425 0.000975 0.003212 -0.000835 -P 2.92512 5.84425 11.71425 0.003212 0.000975 -0.000835 -P 5.88677 5.88677 2.9771 0.001559 0.001559 0.000916 -P 5.85171 2.91809 5.84732 -0.002937 -0.002725 -0.004462 -P 2.91809 5.85171 5.84732 -0.002725 -0.002937 -0.004462 -P 14.66104 14.66104 8.77252 -0.004165 -0.004165 -0.006581 -P 14.655 8.77497 14.66316 -0.003391 -0.004574 -0.002287 -P 8.77497 14.655 14.66316 -0.004574 -0.003391 -0.002287 -P 14.6951 8.79633 2.86251 -0.008847 0.004914 0.008995 -P 14.65234 2.90893 8.79847 0.003466 -0.003466 0.002603 -P 8.79633 14.6951 2.86251 0.004914 -0.008847 0.008995 -P 8.7863 2.90627 14.66316 0.004574 0.003391 -0.002287 -P 2.90893 14.65234 8.79847 -0.003466 0.003466 0.002603 -P 2.90627 8.7863 14.66316 0.003391 0.004574 -0.002287 -P 8.76495 2.86618 2.86251 -0.004914 0.008847 0.008995 -P 2.86618 8.76495 2.86251 0.008847 -0.004914 0.008995 -P 2.90023 2.90023 8.77252 0.004165 0.004165 -0.006581 -P 17.55894 11.71152 8.78561 -0.001635 0.001795 0.000414 -P 0.0 8.78064 11.72301 0.0 0.0 0.001712 -P 11.71152 17.55894 8.78561 0.001795 -0.001635 0.000414 -P 8.78064 0.0 11.72301 0.0 0.0 0.001712 -P 11.71047 8.78039 0.00975 -0.003021 0.001427 0.001798 -P 8.78039 11.71047 0.00975 0.001427 -0.003021 0.001798 -P 0.0 8.78064 5.85278 0.0 0.0 0.00202 -P 0.00233 5.84976 8.78561 0.001635 -0.001795 0.000414 -P 8.78064 0.0 5.85278 0.0 0.0 0.00202 -P 5.84976 0.00233 8.78561 -0.001795 0.001635 0.000414 -P 8.78088 5.85081 0.00975 -0.001427 0.003021 0.001798 -P 5.85081 8.78088 0.00975 0.003021 -0.001427 0.001798 -P 14.6383 14.6383 14.63823 -0.002518 -0.002518 0.004355 -P 14.63303 14.63303 2.9368 -0.00381 -0.00381 0.001237 -P 14.63832 2.92296 14.63253 -0.001402 0.001402 0.001705 -P 2.92296 14.63832 14.63253 0.001402 -0.001402 0.001705 -P 14.63925 2.92203 2.92228 -9.3e-5 9.3e-5 0.00063 -P 2.92203 14.63925 2.92228 9.3e-5 -9.3e-5 0.00063 -P 2.92298 2.92298 14.63823 0.002518 0.002518 0.004355 -P 2.92824 2.92824 2.9368 0.00381 0.00381 0.001237 -P 17.56089 14.63861 11.71062 0.000233 0.002088 -0.001875 -P 17.55073 11.71612 14.64179 -0.000946 -0.003492 0.002488 -P 14.63861 17.56089 11.71062 0.002088 0.000233 -0.001875 -P 14.63239 11.71418 0.01653 -0.004604 -0.006319 0.00218 -P 11.71612 17.55073 14.64179 -0.003492 -0.000946 0.002488 -P 11.71418 14.63239 0.01653 -0.006319 -0.004604 0.00218 -P 17.55741 14.64329 5.85788 4.0e-5 0.001109 -0.000216 -P 14.64329 17.55741 5.85788 0.001109 4.0e-5 -0.000216 -P 0.01055 5.84516 14.64179 0.000946 0.003492 0.002488 -P 14.64265 5.84424 17.54968 -5.1e-5 0.003429 -0.000542 -P 0.00579 11.71684 2.92523 0.001265 -0.002187 -0.004986 -P 5.84516 0.01055 14.64179 0.003492 0.000946 0.002488 -P 5.84424 14.64265 17.54968 0.003429 -5.1e-5 -0.000542 -P 11.71684 0.00579 2.92523 -0.002187 0.001265 -0.004986 -P 0.00038 2.92267 11.71062 -0.000233 -0.002088 -0.001875 -P 11.71703 2.91863 17.54968 -0.003429 5.1e-5 -0.000542 -P 17.55549 5.84443 2.92523 -0.001265 0.002187 -0.004986 -P 2.92267 0.00038 11.71062 -0.002088 -0.000233 -0.001875 -P 0.00386 2.91799 5.85788 -4.0e-5 -0.001109 -0.000216 -P 2.91863 11.71703 17.54968 5.1e-5 -0.003429 -0.000542 -P 5.84443 17.55549 2.92523 0.002187 -0.001265 -0.004986 -P 2.91799 0.00386 5.85788 -0.001109 -4.0e-5 -0.000216 -P 5.8471 2.92889 0.01653 0.006319 0.004604 0.00218 -P 2.92889 5.8471 0.01653 0.004604 0.006319 0.00218 -P 0.0 0.0 8.78284 0.0 0.0 -0.000904 -P 0.0 8.78064 17.53675 0.0 0.0 -0.005028 -P 8.78064 0.0 17.53675 0.0 0.0 -0.005028 -P 0.0 0.0 14.63487 0.0 0.0 0.002364 -P 17.55904 14.63788 0.00263 -0.001194 -0.001821 0.000882 -P 14.63788 17.55904 0.00263 -0.001821 -0.001194 0.000882 -P 0.0 0.0 2.92994 0.0 0.0 0.000837 -P 0.00224 2.92339 0.00263 0.001194 0.001821 0.000882 -P 2.92339 0.00224 0.00263 0.001821 0.001194 0.000882 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.73789306 stress="-4.9472 -0.06472 0.0 -0.06472 -4.9472 0.0 0.0 0.0 -5.09417" pbc="T T T" -In 8.78064 8.78064 9.06874 -0.0 -0.0 -0.021169 -In 10.41546 10.41546 10.35211 0.095791 0.095791 0.140966 -In 10.5468 7.01447 7.09772 0.004998 -0.004998 -0.020934 -In 7.01447 10.5468 7.09772 -0.004998 0.004998 -0.020934 -In 7.14581 7.14581 10.35211 -0.095791 -0.095791 0.140966 -In 13.20318 10.23132 7.3178 0.005488 -0.006482 -0.006007 -In 13.20495 7.35838 10.29152 -0.002757 -0.011769 -0.010705 -In 10.23132 13.20318 7.3178 -0.006482 0.005488 -0.006007 -In 10.23821 7.32306 13.17728 -0.007393 0.007393 -0.002344 -In 7.35838 13.20495 10.29152 -0.011769 -0.002757 -0.010705 -In 7.32306 10.23821 13.17728 0.007393 -0.007393 -0.002344 -In 10.18794 10.18794 4.48732 -0.006032 -0.006032 0.017795 -In 10.20289 4.35632 10.29152 0.011769 0.002757 -0.010705 -In 4.35632 10.20289 10.29152 0.002757 0.011769 -0.010705 -In 7.37334 7.37334 4.48732 0.006032 0.006032 0.017795 -In 7.32995 4.35809 7.3178 0.006482 -0.005488 -0.006007 -In 4.35809 7.32995 7.3178 -0.005488 0.006482 -0.006007 -In 13.21075 13.21075 10.24002 0.006179 0.006179 0.006785 -In 13.21145 10.26002 13.22464 0.000723 0.002965 0.000921 -In 10.26002 13.21145 13.22464 0.002965 0.000723 0.000921 -In 13.2932 7.28438 4.29377 -0.003123 -0.005191 0.005115 -In 13.2043 4.35697 7.32542 -0.005492 0.005492 -0.003081 -In 7.28438 13.2932 4.29377 -0.005191 -0.003123 0.005115 -In 4.35697 13.2043 7.32542 0.005492 -0.005492 -0.003081 -In 7.30126 4.34983 13.22464 -0.002965 -0.000723 0.000921 -In 4.34983 7.30126 13.22464 -0.000723 -0.002965 0.000921 -In 10.27689 4.26808 4.29377 0.005191 0.003123 0.005115 -In 4.26808 10.27689 4.29377 0.003123 0.005191 0.005115 -In 4.35052 4.35052 10.24002 -0.006179 -0.006179 0.006785 -In 16.10703 10.25246 10.26203 -0.000813 -0.00148 -0.000499 -In 10.25246 16.10703 10.26203 -0.00148 -0.000813 -0.000499 -In 10.24601 10.24601 16.11099 -0.000947 -0.000947 0.000683 -In 16.10616 7.31144 7.31797 0.000144 -2.6e-5 -0.000632 -In 13.16105 13.16105 4.38577 -0.000395 -0.000395 -0.001737 -In 13.169 4.39227 13.18414 0.001263 -0.001263 0.000327 -In 7.31144 16.10616 7.31797 -2.6e-5 0.000144 -0.000632 -In 7.31527 7.31527 16.11099 0.000947 0.000947 0.000683 -In 4.39227 13.169 13.18414 -0.001263 0.001263 0.000327 -In 10.25047 7.31081 1.47109 -2.4e-5 2.4e-5 0.001662 -In 7.31081 10.25047 1.47109 2.4e-5 -2.4e-5 0.001662 -In 10.24984 1.45512 7.31797 2.6e-5 -0.000144 -0.000632 -In 7.30882 1.45425 10.26203 0.00148 0.000813 -0.000499 -In 1.45512 10.24984 7.31797 -0.000144 2.6e-5 -0.000632 -In 1.45425 7.30882 10.26203 0.000813 0.00148 -0.000499 -In 4.40023 4.40023 4.38577 0.000395 0.000395 -0.001737 -In 16.09981 13.17247 7.31422 0.00187 -0.000479 0.000898 -In 13.17247 16.09981 7.31422 -0.000479 0.00187 0.000898 -In 16.1082 7.31485 13.19143 -0.00106 -0.000131 -0.000697 -In 13.17103 7.31727 16.10729 -0.002323 0.001633 -0.000276 -In 7.31485 16.1082 13.19143 -0.000131 -0.00106 -0.000697 -In 7.31727 13.17103 16.10729 0.001633 -0.002323 -0.000276 -In 16.10753 10.24824 4.3837 0.001012 -0.001931 -0.000683 -In 16.1028 4.39212 10.25366 -6.3e-5 -0.001909 -0.000801 -In 10.24824 16.10753 4.3837 -0.001931 0.001012 -0.000683 -In 10.24401 4.39025 16.10729 -0.001633 0.002323 -0.000276 -In 4.39212 16.1028 10.25366 -0.001909 -6.3e-5 -0.000801 -In 4.39025 10.24401 16.10729 0.002323 -0.001633 -0.000276 -In 13.15388 10.25978 1.47875 -0.002567 -0.000107 0.004042 -In 10.25978 13.15388 1.47875 -0.000107 -0.002567 0.004042 -In 13.16915 1.45848 10.25366 0.001909 6.3e-5 -0.000801 -In 10.24642 1.45308 13.19143 0.000131 0.00106 -0.000697 -In 1.45848 13.16915 10.25366 6.3e-5 0.001909 -0.000801 -In 1.45308 10.24642 13.19143 0.00106 0.000131 -0.000697 -In 7.3015 4.40739 1.47875 0.000107 0.002567 0.004042 -In 7.31304 1.45375 4.3837 0.001931 -0.001012 -0.000683 -In 4.40739 7.3015 1.47875 0.002567 0.000107 0.004042 -In 4.38881 1.46146 7.31422 0.000479 -0.00187 0.000898 -In 1.45375 7.31304 4.3837 -0.001012 0.001931 -0.000683 -In 1.46146 4.38881 7.31422 -0.00187 0.000479 0.000898 -In 16.09911 13.17935 13.17363 -0.002225 -0.00168 0.002711 -In 13.17935 16.09911 13.17363 -0.00168 -0.002225 0.002711 -In 13.18297 13.18297 16.11489 -0.003348 -0.003348 -0.000728 -In 16.10909 4.36912 4.38922 -0.00191 0.003096 -0.001867 -In 4.36912 16.10909 4.38922 0.003096 -0.00191 -0.001867 -In 4.3783 4.3783 16.11489 0.003348 0.003348 -0.000728 -In 13.18305 4.37822 1.44548 -0.001313 0.001313 0.004049 -In 13.19216 1.45218 4.38922 -0.003096 0.00191 -0.001867 -In 4.37822 13.18305 1.44548 0.001313 -0.001313 0.004049 -In 1.45218 13.19216 4.38922 0.00191 -0.003096 -0.001867 -In 4.38192 1.46217 13.17363 0.00168 0.002225 0.002711 -In 1.46217 4.38192 13.17363 0.002225 0.00168 0.002711 -In 16.1082 16.1082 10.24759 -0.000819 -0.000819 0.002471 -In 16.09414 10.25527 16.11184 -0.003247 0.00099 -0.001636 -In 10.25527 16.09414 16.11184 0.00099 -0.003247 -0.001636 -In 16.12697 7.30435 1.42746 -0.001927 -0.000574 0.002233 -In 16.10491 1.45636 7.31865 -0.000714 0.000714 -0.000736 -In 7.30435 16.12697 1.42746 -0.000574 -0.001927 0.002233 -In 1.45636 16.10491 7.31865 0.000714 -0.000714 -0.000736 -In 7.306 1.46714 16.11184 -0.00099 0.003247 -0.001636 -In 1.46714 7.306 16.11184 0.003247 -0.00099 -0.001636 -In 10.25692 1.43431 1.42746 0.000574 0.001927 0.002233 -In 1.43431 10.25692 1.42746 0.001927 0.000574 0.002233 -In 1.45308 1.45308 10.24759 0.000819 0.000819 0.002471 -In 16.09808 16.09808 4.3918 -0.000103 -0.000103 -0.002332 -In 16.10414 4.38069 16.09381 0.000629 0.001189 0.002442 -In 16.09741 13.17874 1.4713 -0.000885 -0.002369 -0.002263 -In 4.38069 16.10414 16.09381 0.001189 0.000629 0.002442 -In 13.17874 16.09741 1.4713 -0.002369 -0.000885 -0.002263 -In 16.09937 1.46191 13.17165 0.000673 -0.000673 0.002908 -In 13.18058 1.45713 16.09381 -0.001189 -0.000629 0.002442 -In 1.46191 16.09937 13.17165 -0.000673 0.000673 0.002908 -In 1.45713 13.18058 16.09381 -0.000629 -0.001189 0.002442 -In 4.38253 1.46387 1.4713 0.002369 0.000885 -0.002263 -In 1.46387 4.38253 1.4713 0.000885 0.002369 -0.002263 -In 1.4632 1.4632 4.3918 0.000103 0.000103 -0.002332 -In 16.10014 16.10014 16.09969 -0.00024 -0.00024 0.000896 -In 16.10182 1.45945 1.46306 -6.6e-5 6.6e-5 -0.000138 -In 1.45945 16.10182 1.46306 6.6e-5 -6.6e-5 -0.000138 -In 1.46114 1.46114 16.09969 0.00024 0.00024 0.000896 -P 8.78064 8.78064 6.67495 -0.0 -0.0 -0.187922 -P 11.77416 11.77416 8.74742 0.028188 0.028188 -0.025374 -P 11.7532 8.80665 11.77216 0.011031 -0.011673 0.007225 -P 8.80665 11.7532 11.77216 -0.011673 0.011031 0.007225 -P 11.87553 8.73165 5.76641 -0.0013 -0.004626 0.000599 -P 11.7678 5.79347 8.87967 -0.004809 0.004809 -0.02035 -P 8.73165 11.87553 5.76641 -0.004626 -0.0013 0.000599 -P 8.75462 5.80807 11.77216 0.011673 -0.011031 0.007225 -P 5.79347 11.7678 8.87967 0.004809 -0.004809 -0.02035 -P 5.80807 8.75462 11.77216 -0.011031 0.011673 0.007225 -P 8.82963 5.68575 5.76641 0.004626 0.0013 0.000599 -P 5.68575 8.82963 5.76641 0.0013 0.004626 0.000599 -P 5.78711 5.78711 8.74742 -0.028188 -0.028188 -0.025374 -P 14.65758 8.78155 8.7934 -0.001717 -0.000931 0.003253 -P 8.78155 14.65758 8.7934 -0.000931 -0.001717 0.003253 -P 8.78064 8.78064 14.64748 -0.0 -0.0 -0.003276 -P 8.78064 8.78064 2.91871 -0.0 -0.0 0.001079 -P 8.77972 2.9037 8.7934 0.000931 0.001717 0.003253 -P 2.9037 8.77972 8.7934 0.001717 0.000931 0.003253 -P 14.636 11.71698 11.71421 -0.001492 -0.001282 -0.000523 -P 11.71698 14.636 11.71421 -0.001282 -0.001492 -0.000523 -P 11.71779 11.71779 14.6609 -0.003224 -0.003224 -0.002592 -P 14.64332 11.7097 5.84711 0.001584 0.004332 0.000115 -P 11.7097 14.64332 5.84711 0.004332 0.001584 0.000115 -P 14.64453 5.85127 11.72715 -0.001485 -0.000206 0.002704 -P 11.70375 5.85752 14.64085 -0.001886 0.001886 -0.007146 -P 5.85127 14.64453 11.72715 -0.000206 -0.001485 0.002704 -P 5.85752 11.70375 14.64085 0.001886 -0.001886 -0.007146 -P 14.65617 5.83153 5.85723 0.001602 -0.001737 0.001035 -P 11.67443 11.67443 2.97715 -0.001333 -0.001333 0.002321 -P 11.71001 2.91674 11.72715 0.000206 0.001485 0.002704 -P 5.83153 14.65617 5.85723 -0.001737 0.001602 0.001035 -P 5.84349 5.84349 14.6609 0.003224 0.003224 -0.002592 -P 2.91674 11.71001 11.72715 0.001485 0.000206 0.002704 -P 11.7287 5.83258 2.91258 0.000117 -0.000117 0.000213 -P 11.72974 2.90511 5.85723 0.001737 -0.001602 0.001035 -P 5.83258 11.7287 2.91258 -0.000117 0.000117 0.000213 -P 2.90511 11.72974 5.85723 -0.001602 0.001737 0.001035 -P 5.84429 2.92528 11.71421 0.001282 0.001492 -0.000523 -P 2.92528 5.84429 11.71421 0.001492 0.001282 -0.000523 -P 5.88684 5.88684 2.97715 0.001333 0.001333 0.002321 -P 5.85157 2.91796 5.84711 -0.004332 -0.001584 0.000115 -P 2.91796 5.85157 5.84711 -0.001584 -0.004332 0.000115 -P 14.66084 14.66084 8.77221 -0.00195 -0.00195 0.0001 -P 14.65484 8.77475 14.66305 -0.003225 -9.4e-5 -0.003637 -P 8.77475 14.65484 14.66305 -9.4e-5 -0.003225 -0.003637 -P 14.69467 8.79657 2.86294 -0.003115 -0.001754 0.003605 -P 14.65251 2.90877 8.7986 -0.001833 0.001833 -0.000918 -P 8.79657 14.69467 2.86294 -0.001754 -0.003115 0.003605 -P 8.78652 2.90644 14.66305 9.4e-5 0.003225 -0.003637 -P 2.90877 14.65251 8.7986 0.001833 -0.001833 -0.000918 -P 2.90644 8.78652 14.66305 0.003225 9.4e-5 -0.003637 -P 8.76471 2.8666 2.86294 0.001754 0.003115 0.003605 -P 2.8666 8.76471 2.86294 0.003115 0.001754 0.003605 -P 2.90044 2.90044 8.77221 0.00195 0.00195 0.0001 -P 17.55886 11.7116 8.78563 -0.000338 7.8e-5 0.002287 -P 0.0 8.78064 11.72309 -0.0 -0.0 0.001047 -P 11.7116 17.55886 8.78563 7.8e-5 -0.000338 0.002287 -P 8.78064 0.0 11.72309 -0.0 -0.0 0.001047 -P 11.71032 8.78046 0.00984 -0.000806 0.000144 -0.000872 -P 8.78046 11.71032 0.00984 0.000144 -0.000806 -0.000872 -P 0.0 8.78064 5.85288 -0.0 -0.0 0.00175 -P 0.00241 5.84967 8.78563 0.000338 -7.8e-5 0.002287 -P 8.78064 0.0 5.85288 -0.0 -0.0 0.00175 -P 5.84967 0.00241 8.78563 -7.8e-5 0.000338 0.002287 -P 8.78081 5.85096 0.00984 -0.000144 0.000806 -0.000872 -P 5.85096 8.78081 0.00984 0.000806 -0.000144 -0.000872 -P 14.63818 14.63818 14.63844 -0.002285 -0.002285 0.002116 -P 14.63285 14.63285 2.93686 -0.00138 -0.00138 -0.001283 -P 14.63825 2.92303 14.63261 -0.000637 0.000637 0.001701 -P 2.92303 14.63825 14.63261 0.000637 -0.000637 0.001701 -P 14.63925 2.92203 2.92231 0.000145 -0.000145 -0.000894 -P 2.92203 14.63925 2.92231 -0.000145 0.000145 -0.000894 -P 2.9231 2.9231 14.63844 0.002285 0.002285 0.002116 -P 2.92843 2.92843 2.93686 0.00138 0.00138 -0.001283 -P 17.5609 14.63871 11.71053 -0.000666 -0.001212 0.002479 -P 17.55068 11.71595 14.64191 8.0e-6 -0.000794 -0.000806 -P 14.63871 17.5609 11.71053 -0.001212 -0.000666 0.002479 -P 14.63217 11.71387 0.01663 -0.004132 -0.002943 -0.000294 -P 11.71595 17.55068 14.64191 -0.000794 8.0e-6 -0.000806 -P 11.71387 14.63217 0.01663 -0.002943 -0.004132 -0.000294 -P 17.55741 14.64334 5.85787 0.000601 -0.001006 -0.001782 -P 14.64334 17.55741 5.85787 -0.001006 0.000601 -0.001782 -P 0.01059 5.84532 14.64191 -8.0e-6 0.000794 -0.000806 -P 14.64264 5.84441 17.54965 -0.002728 -0.000116 -0.001093 -P 0.00585 11.71673 2.92499 -0.000828 5.2e-5 -0.001639 -P 5.84532 0.01059 14.64191 0.000794 -8.0e-6 -0.000806 -P 5.84441 14.64264 17.54965 -0.000116 -0.002728 -0.001093 -P 11.71673 0.00585 2.92499 5.2e-5 -0.000828 -0.001639 -P 0.00037 2.92257 11.71053 0.000666 0.001212 0.002479 -P 11.71687 2.91863 17.54965 0.000116 0.002728 -0.001093 -P 17.55543 5.84454 2.92499 0.000828 -5.2e-5 -0.001639 -P 2.92257 0.00037 11.71053 0.001212 0.000666 0.002479 -P 0.00386 2.91793 5.85787 -0.000601 0.001006 -0.001782 -P 2.91863 11.71687 17.54965 0.002728 0.000116 -0.001093 -P 5.84454 17.55543 2.92499 -5.2e-5 0.000828 -0.001639 -P 2.91793 0.00386 5.85787 0.001006 -0.000601 -0.001782 -P 5.8474 2.92911 0.01663 0.002943 0.004132 -0.000294 -P 2.92911 5.8474 0.01663 0.004132 0.002943 -0.000294 -P 0.0 0.0 8.7828 -0.0 -0.0 0.001459 -P 0.0 8.78064 17.5365 -0.0 -0.0 -0.002462 -P 8.78064 0.0 17.5365 -0.0 -0.0 -0.002462 -P 0.0 0.0 14.63498 -0.0 -0.0 0.002211 -P 17.55898 14.63779 0.00267 -0.000687 -0.000385 2.0e-6 -P 14.63779 17.55898 0.00267 -0.000385 -0.000687 2.0e-6 -P 0.0 0.0 2.92998 -0.0 -0.0 -0.001684 -P 0.00229 2.92348 0.00267 0.000687 0.000385 2.0e-6 -P 2.92348 0.00229 0.00267 0.000385 0.000687 2.0e-6 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.73959974 stress="-4.97173 -0.12209 0.0 -0.12209 -4.97173 0.0 0.0 0.0 -5.0438" pbc="T T T" -In 8.78064 8.78064 9.06052 0.0 0.0 0.143883 -In 10.4204 10.4204 10.3564 0.028751 0.028751 0.098662 -In 10.54666 7.01461 7.09755 0.009452 -0.009452 -0.023945 -In 7.01461 10.54666 7.09755 -0.009452 0.009452 -0.023945 -In 7.14088 7.14088 10.3564 -0.028751 -0.028751 0.098662 -In 13.20328 10.23141 7.31781 0.005303 -0.010214 -0.008048 -In 13.20492 7.35818 10.29148 -0.003099 -0.011396 -0.013161 -In 10.23141 13.20328 7.31781 -0.010214 0.005303 -0.008048 -In 10.23821 7.32306 13.17718 -0.009657 0.009657 -0.001252 -In 7.35818 13.20492 10.29148 -0.011396 -0.003099 -0.013161 -In 7.32306 10.23821 13.17718 0.009657 -0.009657 -0.001252 -In 10.18789 10.18789 4.4876 -0.007044 -0.007044 0.017477 -In 10.20309 4.35635 10.29148 0.011396 0.003099 -0.013161 -In 4.35635 10.20309 10.29148 0.003099 0.011396 -0.013161 -In 7.37338 7.37338 4.4876 0.007044 0.007044 0.017477 -In 7.32987 4.358 7.31781 0.010214 -0.005303 -0.008048 -In 4.358 7.32987 7.31781 -0.005303 0.010214 -0.008048 -In 13.21084 13.21084 10.24038 0.006331 0.006331 0.001488 -In 13.21143 10.2603 13.2246 0.001436 -0.002036 0.002225 -In 10.2603 13.21143 13.2246 -0.002036 0.001436 0.002225 -In 13.29331 7.28396 4.29363 -0.006435 0.002125 0.009691 -In 13.20411 4.35717 7.32536 -0.003062 0.003062 -0.002645 -In 7.28396 13.29331 4.29363 0.002125 -0.006435 0.009691 -In 4.35717 13.20411 7.32536 0.003062 -0.003062 -0.002645 -In 7.30097 4.34985 13.2246 0.002036 -0.001436 0.002225 -In 4.34985 7.30097 13.2246 -0.001436 0.002036 0.002225 -In 10.27732 4.26797 4.29363 -0.002125 0.006435 0.009691 -In 4.26797 10.27732 4.29363 0.006435 -0.002125 0.009691 -In 4.35043 4.35043 10.24038 -0.006331 -0.006331 0.001488 -In 16.107 10.25248 10.26206 -0.000403 -0.002458 -0.001317 -In 10.25248 16.107 10.26206 -0.002458 -0.000403 -0.001317 -In 10.24602 10.24602 16.11095 -0.001524 -0.001524 0.001685 -In 16.10617 7.31144 7.31797 -0.000109 -0.000206 -0.000807 -In 13.16108 13.16108 4.3858 -0.001156 -0.001156 -0.002783 -In 13.16902 4.39225 13.18411 0.00127 -0.00127 0.000979 -In 7.31144 16.10617 7.31797 -0.000206 -0.000109 -0.000807 -In 7.31525 7.31525 16.11095 0.001524 0.001524 0.001685 -In 4.39225 13.16902 13.18411 -0.00127 0.00127 0.000979 -In 10.25054 7.31074 1.47106 -0.001533 0.001533 0.002763 -In 7.31074 10.25054 1.47106 0.001533 -0.001533 0.002763 -In 10.24983 1.45511 7.31797 0.000206 0.000109 -0.000807 -In 7.30879 1.45428 10.26206 0.002458 0.000403 -0.001317 -In 1.45511 10.24983 7.31797 0.000109 0.000206 -0.000807 -In 1.45428 7.30879 10.26206 0.000403 0.002458 -0.001317 -In 4.4002 4.4002 4.3858 0.001156 0.001156 -0.002783 -In 16.09985 13.17243 7.31428 0.00176 0.000104 -6.4e-5 -In 13.17243 16.09985 7.31428 0.000104 0.00176 -6.4e-5 -In 16.10816 7.31481 13.19137 -0.000648 0.000728 0.00035 -In 13.17098 7.31722 16.10725 -0.002068 0.003014 0.000438 -In 7.31481 16.10816 13.19137 0.000728 -0.000648 0.00035 -In 7.31722 13.17098 16.10725 0.003014 -0.002068 0.000438 -In 16.10755 10.24824 4.38371 0.000842 -0.002545 -0.00112 -In 16.10281 4.3921 10.25367 -0.000292 -0.002021 -0.00123 -In 10.24824 16.10755 4.38371 -0.002545 0.000842 -0.00112 -In 10.24405 4.39029 16.10725 -0.003014 0.002068 0.000438 -In 4.3921 16.10281 10.25367 -0.002021 -0.000292 -0.00123 -In 4.39029 10.24405 16.10725 0.002068 -0.003014 0.000438 -In 13.15387 10.25977 1.47878 -0.003032 -0.000145 0.004633 -In 10.25977 13.15387 1.47878 -0.000145 -0.003032 0.004633 -In 13.16918 1.45847 10.25367 0.002021 0.000292 -0.00123 -In 10.24647 1.45312 13.19137 -0.000728 0.000648 0.00035 -In 1.45847 13.16918 10.25367 0.000292 0.002021 -0.00123 -In 1.45312 10.24647 13.19137 0.000648 -0.000728 0.00035 -In 7.3015 4.40741 1.47878 0.000145 0.003032 0.004633 -In 7.31304 1.45372 4.38371 0.002545 -0.000842 -0.00112 -In 4.40741 7.3015 1.47878 0.003032 0.000145 0.004633 -In 4.38884 1.46143 7.31428 -0.000104 -0.00176 -6.4e-5 -In 1.45372 7.31304 4.38371 -0.000842 0.002545 -0.00112 -In 1.46143 4.38884 7.31428 -0.00176 -0.000104 -6.4e-5 -In 16.09902 13.17929 13.17365 -0.001004 -0.000843 0.003141 -In 13.17929 16.09902 13.17365 -0.000843 -0.001004 0.003141 -In 13.18291 13.18291 16.11479 -0.003 -0.003 0.001067 -In 16.10903 4.36918 4.38913 -0.001311 0.002687 -0.000484 -In 4.36918 16.10903 4.38913 0.002687 -0.001311 -0.000484 -In 4.37837 4.37837 16.11479 0.003 0.003 0.001067 -In 13.18304 4.37823 1.44557 -0.001571 0.001571 0.003409 -In 13.19209 1.45224 4.38913 -0.002687 0.001311 -0.000484 -In 4.37823 13.18304 1.44557 0.001571 -0.001571 0.003409 -In 1.45224 13.19209 4.38913 0.001311 -0.002687 -0.000484 -In 4.38199 1.46226 13.17365 0.000843 0.001004 0.003141 -In 1.46226 4.38199 13.17365 0.001004 0.000843 0.003141 -In 16.10819 16.10819 10.24776 -0.000913 -0.000913 -0.000265 -In 16.09409 10.25539 16.11178 -0.003414 -0.001053 -0.000974 -In 10.25539 16.09409 16.11178 -0.001053 -0.003414 -0.000974 -In 16.12696 7.30415 1.4275 -0.002432 0.003427 0.002085 -In 16.10488 1.45639 7.31864 -0.000293 0.000293 -0.00074 -In 7.30415 16.12696 1.4275 0.003427 -0.002432 0.002085 -In 1.45639 16.10488 7.31864 0.000293 -0.000293 -0.00074 -In 7.30589 1.46718 16.11178 0.001053 0.003414 -0.000974 -In 1.46718 7.30589 16.11178 0.003414 0.001053 -0.000974 -In 10.25713 1.43431 1.4275 -0.003427 0.002432 0.002085 -In 1.43431 10.25713 1.4275 0.002432 -0.003427 0.002085 -In 1.45309 1.45309 10.24776 0.000913 0.000913 -0.000265 -In 16.0981 16.0981 4.39173 -0.0006 -0.0006 -0.001733 -In 16.10416 4.38071 16.09386 0.000482 0.001311 0.002224 -In 16.09744 13.1787 1.47125 -0.001962 -0.002301 -0.001934 -In 4.38071 16.10416 16.09386 0.001311 0.000482 0.002224 -In 13.1787 16.09744 1.47125 -0.002301 -0.001962 -0.001934 -In 16.09939 1.46188 13.1717 0.000268 -0.000268 0.002765 -In 13.18057 1.45712 16.09386 -0.001311 -0.000482 0.002224 -In 1.46188 16.09939 13.1717 -0.000268 0.000268 0.002765 -In 1.45712 13.18057 16.09386 -0.000482 -0.001311 0.002224 -In 4.38257 1.46383 1.47125 0.002301 0.001962 -0.001934 -In 1.46383 4.38257 1.47125 0.001962 0.002301 -0.001934 -In 1.46317 1.46317 4.39173 0.0006 0.0006 -0.001733 -In 16.10014 16.10014 16.09968 -0.000408 -0.000408 0.001365 -In 16.10182 1.45946 1.46305 -2.5e-5 2.5e-5 4.4e-5 -In 1.45946 16.10182 1.46305 2.5e-5 -2.5e-5 4.4e-5 -In 1.46113 1.46113 16.09968 0.000408 0.000408 0.001365 -P 8.78064 8.78064 6.67562 0.0 0.0 -0.266445 -P 11.77391 11.77391 8.74733 0.04185 0.04185 -0.031585 -P 11.75294 8.80667 11.77188 0.019801 -0.015592 0.015076 -P 8.80667 11.75294 11.77188 -0.015592 0.019801 0.015076 -P 11.87511 8.73176 5.76666 0.007039 -0.008431 -0.004311 -P 11.76774 5.79353 8.87915 -0.004953 0.004953 -0.015926 -P 8.73176 11.87511 5.76666 -0.008431 0.007039 -0.004311 -P 8.75461 5.80834 11.77188 0.015592 -0.019801 0.015076 -P 5.79353 11.76774 8.87915 0.004953 -0.004953 -0.015926 -P 5.80834 8.75461 11.77188 -0.019801 0.015592 0.015076 -P 8.82951 5.68616 5.76666 0.008431 -0.007039 -0.004311 -P 5.68616 8.82951 5.76666 -0.007039 0.008431 -0.004311 -P 5.78736 5.78736 8.74733 -0.04185 -0.04185 -0.031585 -P 14.65755 8.78152 8.79341 -0.001619 -0.000436 0.004181 -P 8.78152 14.65755 8.79341 -0.000436 -0.001619 0.004181 -P 8.78064 8.78064 14.64747 0.0 0.0 -0.004062 -P 8.78064 8.78064 2.91875 0.0 0.0 0.000469 -P 8.77976 2.90373 8.79341 0.000436 0.001619 0.004181 -P 2.90373 8.77976 8.79341 0.001619 0.000436 0.004181 -P 14.63595 11.71697 11.7142 -0.000965 -0.001368 -0.000418 -P 11.71697 14.63595 11.7142 -0.001368 -0.000965 -0.000418 -P 11.71773 11.71773 14.66087 -0.003045 -0.003045 -0.002806 -P 14.64336 11.70975 5.84704 0.001252 0.004775 0.001517 -P 11.70975 14.64336 5.84704 0.004775 0.001252 0.001517 -P 14.64454 5.85128 11.72722 -0.002003 -0.000547 0.002162 -P 11.70372 5.85756 14.64083 -0.001751 0.001751 -0.009031 -P 5.85128 14.64454 11.72722 -0.000547 -0.002003 0.002162 -P 5.85756 11.70372 14.64083 0.001751 -0.001751 -0.009031 -P 14.65612 5.83156 5.85723 0.00315 -0.002953 0.001356 -P 11.67441 11.67441 2.97716 -0.001257 -0.001257 0.002739 -P 11.70999 2.91674 11.72722 0.000547 0.002003 0.002162 -P 5.83156 14.65612 5.85723 -0.002953 0.00315 0.001356 -P 5.84354 5.84354 14.66087 0.003045 0.003045 -0.002806 -P 2.91674 11.70999 11.72722 0.002003 0.000547 0.002162 -P 11.72866 5.83261 2.91269 0.000894 -0.000894 -0.002058 -P 11.72971 2.90516 5.85723 0.002953 -0.00315 0.001356 -P 5.83261 11.72866 2.91269 -0.000894 0.000894 -0.002058 -P 2.90516 11.72971 5.85723 -0.00315 0.002953 0.001356 -P 5.84431 2.92533 11.7142 0.001368 0.000965 -0.000418 -P 2.92533 5.84431 11.7142 0.000965 0.001368 -0.000418 -P 5.88686 5.88686 2.97716 0.001257 0.001257 0.002739 -P 5.85153 2.91792 5.84704 -0.004775 -0.001252 0.001517 -P 2.91792 5.85153 5.84704 -0.001252 -0.004775 0.001517 -P 14.66078 14.66078 8.77211 -0.001267 -0.001267 0.002155 -P 14.65479 8.77469 14.66302 -0.003147 0.001271 -0.004029 -P 8.77469 14.65479 14.66302 0.001271 -0.003147 -0.004029 -P 14.69454 8.79664 2.86307 -0.001354 -0.003807 0.001944 -P 14.65256 2.90872 8.79864 -0.003435 0.003435 -0.001987 -P 8.79664 14.69454 2.86307 -0.003807 -0.001354 0.001944 -P 8.78659 2.90649 14.66302 -0.001271 0.003147 -0.004029 -P 2.90872 14.65256 8.79864 0.003435 -0.003435 -0.001987 -P 2.90649 8.78659 14.66302 0.003147 -0.001271 -0.004029 -P 8.76464 2.86673 2.86307 0.003807 0.001354 0.001944 -P 2.86673 8.76464 2.86307 0.001354 0.003807 0.001944 -P 2.9005 2.9005 8.77211 0.001267 0.001267 0.002155 -P 17.55884 11.71163 8.78563 5.4e-5 -0.00044 0.002866 -P 0.0 8.78064 11.72312 0.0 0.0 0.000854 -P 11.71163 17.55884 8.78563 -0.00044 5.4e-5 0.002866 -P 8.78064 0.0 11.72312 0.0 0.0 0.000854 -P 11.71027 8.78048 0.00986 -0.000126 -0.000254 -0.001692 -P 8.78048 11.71027 0.00986 -0.000254 -0.000126 -0.001692 -P 0.0 8.78064 5.85291 0.0 0.0 0.001678 -P 0.00244 5.84965 8.78563 -5.4e-5 0.00044 0.002866 -P 8.78064 0.0 5.85291 0.0 0.0 0.001678 -P 5.84965 0.00244 8.78563 0.00044 -5.4e-5 0.002866 -P 8.78079 5.851 0.00986 0.000254 0.000126 -0.001692 -P 5.851 8.78079 0.00986 0.000126 0.000254 -0.001692 -P 14.63814 14.63814 14.6385 -0.002212 -0.002212 0.001438 -P 14.63279 14.63279 2.93688 -0.000627 -0.000627 -0.002052 -P 14.63823 2.92305 14.63264 -0.000404 0.000404 0.001716 -P 2.92305 14.63823 14.63264 0.000404 -0.000404 0.001716 -P 14.63924 2.92203 2.92232 0.000222 -0.000222 -0.001365 -P 2.92203 14.63924 2.92232 -0.000222 0.000222 -0.001365 -P 2.92314 2.92314 14.6385 0.002212 0.002212 0.001438 -P 2.92849 2.92849 2.93688 0.000627 0.000627 -0.002052 -P 17.56091 14.63874 11.7105 -0.000941 -0.002214 0.003819 -P 17.55067 11.7159 14.64195 0.000297 3.5e-5 -0.00181 -P 14.63874 17.56091 11.7105 -0.002214 -0.000941 0.003819 -P 14.6321 11.71378 0.01667 -0.003979 -0.001908 -0.00105 -P 11.7159 17.55067 14.64195 3.5e-5 0.000297 -0.00181 -P 11.71378 14.6321 0.01667 -0.001908 -0.003979 -0.00105 -P 17.55741 14.64336 5.85787 0.000768 -0.001641 -0.002265 -P 14.64336 17.55741 5.85787 -0.001641 0.000768 -0.002265 -P 0.0106 5.84538 14.64195 -0.000297 -3.5e-5 -0.00181 -P 14.64264 5.84446 17.54964 -0.003541 -0.001206 -0.001261 -P 0.00587 11.7167 2.92492 -0.001461 0.000746 -0.000625 -P 5.84538 0.0106 14.64195 -3.5e-5 -0.000297 -0.00181 -P 5.84446 14.64264 17.54964 -0.001206 -0.003541 -0.001261 -P 11.7167 0.00587 2.92492 0.000746 -0.001461 -0.000625 -P 0.00037 2.92254 11.7105 0.000941 0.002214 0.003819 -P 11.71682 2.91863 17.54964 0.001206 0.003541 -0.001261 -P 17.55541 5.84457 2.92492 0.001461 -0.000746 -0.000625 -P 2.92254 0.00037 11.7105 0.002214 0.000941 0.003819 -P 0.00386 2.91792 5.85787 -0.000768 0.001641 -0.002265 -P 2.91863 11.71682 17.54964 0.003541 0.001206 -0.001261 -P 5.84457 17.55541 2.92492 -0.000746 0.001461 -0.000625 -P 2.91792 0.00386 5.85787 0.001641 -0.000768 -0.002265 -P 5.8475 2.92918 0.01667 0.001908 0.003979 -0.00105 -P 2.92918 5.8475 0.01667 0.003979 0.001908 -0.00105 -P 0.0 0.0 8.78279 0.0 0.0 0.002194 -P 0.0 8.78064 17.53643 0.0 0.0 -0.001676 -P 8.78064 0.0 17.53643 0.0 0.0 -0.001676 -P 0.0 0.0 14.63502 0.0 0.0 0.002181 -P 17.55896 14.63777 0.00269 -0.000532 5.7e-5 -0.000263 -P 14.63777 17.55896 0.00269 5.7e-5 -0.000532 -0.000263 -P 0.0 0.0 2.92999 0.0 0.0 -0.002453 -P 0.00231 2.92351 0.00269 0.000532 -5.7e-5 -0.000263 -P 2.92351 0.00231 0.00269 -5.7e-5 0.000532 -0.000263 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74434595 stress="-4.96741 -0.14778 0.0 -0.14778 -4.96741 0.0 0.0 0.0 -5.13941" pbc="T T T" -In 8.78064 8.78064 9.06381 -0.0 0.0 0.025089 -In 10.42431 10.42431 10.36357 0.012501 0.012501 0.031743 -In 10.54708 7.0142 7.09624 -0.011573 0.011573 -0.014111 -In 7.0142 10.54708 7.09624 0.011573 -0.011573 -0.014111 -In 7.13696 7.13696 10.36357 -0.012501 -0.012501 0.031743 -In 13.20359 10.23093 7.3174 0.005822 -0.008693 -0.007206 -In 13.20475 7.3575 10.29079 -0.00052 -0.010434 -0.012582 -In 10.23093 13.20359 7.3174 -0.008693 0.005822 -0.007206 -In 10.23772 7.32356 13.17707 -0.005947 0.005947 0.003093 -In 7.3575 13.20475 10.29079 -0.010434 -0.00052 -0.012582 -In 7.32356 10.23772 13.17707 0.005947 -0.005947 0.003093 -In 10.18751 10.18751 4.48863 -0.004492 -0.004492 0.008731 -In 10.20377 4.35653 10.29079 0.010434 0.00052 -0.012582 -In 4.35653 10.20377 10.29079 0.00052 0.010434 -0.012582 -In 7.37377 7.37377 4.48863 0.004492 0.004492 0.008731 -In 7.33035 4.35768 7.3174 0.008693 -0.005822 -0.007206 -In 4.35768 7.33035 7.3174 -0.005822 0.008693 -0.007206 -In 13.21121 13.21121 10.24063 0.007958 0.007958 0.000404 -In 13.21149 10.26034 13.22469 0.004537 -0.00125 0.004711 -In 10.26034 13.21149 13.22469 -0.00125 0.004537 0.004711 -In 13.29303 7.28386 4.29406 -0.002361 0.001815 0.005747 -In 13.20385 4.35742 7.32519 0.000278 -0.000278 -0.003019 -In 7.28386 13.29303 4.29406 0.001815 -0.002361 0.005747 -In 4.35742 13.20385 7.32519 -0.000278 0.000278 -0.003019 -In 7.30094 4.34979 13.22469 0.00125 -0.004537 0.004711 -In 4.34979 7.30094 13.22469 -0.004537 0.00125 0.004711 -In 10.27742 4.26824 4.29406 -0.001815 0.002361 0.005747 -In 4.26824 10.27742 4.29406 0.002361 -0.001815 0.005747 -In 4.35007 4.35007 10.24063 -0.007958 -0.007958 0.000404 -In 16.10696 10.25237 10.26201 7.8e-5 -0.001739 -0.000141 -In 10.25237 16.10696 10.26201 -0.001739 7.8e-5 -0.000141 -In 10.24595 10.24595 16.11102 -0.001072 -0.001072 0.002005 -In 16.10617 7.31144 7.31792 -0.000137 -0.000232 0.000748 -In 13.16103 13.16103 4.38567 -0.000735 -0.000735 -0.002129 -In 13.1691 4.39218 13.18415 0.001194 -0.001194 0.001662 -In 7.31144 16.10617 7.31792 -0.000232 -0.000137 0.000748 -In 7.31532 7.31532 16.11102 0.001072 0.001072 0.002005 -In 4.39218 13.1691 13.18415 -0.001194 0.001194 0.001662 -In 10.2505 7.31078 1.47119 -0.002383 0.002383 0.001544 -In 7.31078 10.2505 1.47119 0.002383 -0.002383 0.001544 -In 10.24984 1.4551 7.31792 0.000232 0.000137 0.000748 -In 7.30891 1.45431 10.26201 0.001739 -7.8e-5 -0.000141 -In 1.4551 10.24984 7.31792 0.000137 0.000232 0.000748 -In 1.45431 7.30891 10.26201 -7.8e-5 0.001739 -0.000141 -In 4.40024 4.40024 4.38567 0.000735 0.000735 -0.002129 -In 16.09995 13.17242 7.3143 0.001188 0.001194 0.000691 -In 13.17242 16.09995 7.3143 0.001194 0.001188 0.000691 -In 16.10811 7.31482 13.19136 -0.000436 0.001132 0.000552 -In 13.17085 7.31736 16.10725 -0.001991 0.001351 -0.001066 -In 7.31482 16.10811 13.19136 0.001132 -0.000436 0.000552 -In 7.31736 13.17085 16.10725 0.001351 -0.001991 -0.001066 -In 16.10761 10.24811 4.38366 -0.000657 -0.000744 -0.000501 -In 16.1028 4.39198 10.25361 -0.000564 -0.001627 0.000119 -In 10.24811 16.10761 4.38366 -0.000744 -0.000657 -0.000501 -In 10.24392 4.39042 16.10725 -0.001351 0.001991 -0.001066 -In 4.39198 16.1028 10.25361 -0.001627 -0.000564 0.000119 -In 4.39042 10.24392 16.10725 0.001991 -0.001351 -0.001066 -In 13.1537 10.25977 1.47903 -0.002183 -0.000996 0.004054 -In 10.25977 13.1537 1.47903 -0.000996 -0.002183 0.004054 -In 13.16929 1.45848 10.25361 0.001627 0.000564 0.000119 -In 10.24645 1.45317 13.19136 -0.001132 0.000436 0.000552 -In 1.45848 13.16929 10.25361 0.000564 0.001627 0.000119 -In 1.45317 10.24645 13.19136 0.000436 -0.001132 0.000552 -In 7.30151 4.40757 1.47903 0.000996 0.002183 0.004054 -In 7.31317 1.45367 4.38366 0.000744 0.000657 -0.000501 -In 4.40757 7.30151 1.47903 0.002183 0.000996 0.004054 -In 4.38886 1.46132 7.3143 -0.001194 -0.001188 0.000691 -In 1.45367 7.31317 4.38366 0.000657 0.000744 -0.000501 -In 1.46132 4.38886 7.3143 -0.001188 -0.001194 0.000691 -In 16.09892 13.17921 13.17383 -0.000911 -0.000778 0.002295 -In 13.17921 16.09892 13.17383 -0.000778 -0.000911 0.002295 -In 13.18272 13.18272 16.11479 -0.002568 -0.002568 0.000986 -In 16.10894 4.36935 4.38905 -2.3e-5 0.000995 -0.001056 -In 4.36935 16.10894 4.38905 0.000995 -2.3e-5 -0.001056 -In 4.37856 4.37856 16.11479 0.002568 0.002568 0.000986 -In 13.18296 4.37832 1.44579 -0.000708 0.000708 0.001412 -In 13.19192 1.45234 4.38905 -0.000995 2.3e-5 -0.001056 -In 4.37832 13.18296 1.44579 0.000708 -0.000708 0.001412 -In 1.45234 13.19192 4.38905 2.3e-5 -0.000995 -0.001056 -In 4.38206 1.46236 13.17383 0.000778 0.000911 0.002295 -In 1.46236 4.38206 13.17383 0.000911 0.000778 0.002295 -In 16.10814 16.10814 10.24783 -0.001073 -0.001073 -0.001384 -In 16.0939 10.25539 16.1117 -0.002373 -0.002059 -0.000975 -In 10.25539 16.0939 16.1117 -0.002059 -0.002373 -0.000975 -In 16.12684 7.30422 1.42763 -0.002003 0.00328 0.000318 -In 16.10485 1.45642 7.31859 3.5e-5 -3.5e-5 -0.000678 -In 7.30422 16.12684 1.42763 0.00328 -0.002003 0.000318 -In 1.45642 16.10485 7.31859 -3.5e-5 3.5e-5 -0.000678 -In 7.30588 1.46738 16.1117 0.002059 0.002373 -0.000975 -In 1.46738 7.30588 16.1117 0.002373 0.002059 -0.000975 -In 10.25705 1.43444 1.42763 -0.00328 0.002003 0.000318 -In 1.43444 10.25705 1.42763 0.002003 -0.00328 0.000318 -In 1.45314 1.45314 10.24783 0.001073 0.001073 -0.001384 -In 16.09808 16.09808 4.39161 -0.000862 -0.000862 -0.001302 -In 16.10419 4.38078 16.09399 9.9e-5 0.001207 0.001364 -In 16.09736 13.17857 1.47112 -0.002323 -0.001614 -0.00171 -In 4.38078 16.10419 16.09399 0.001207 9.9e-5 0.001364 -In 13.17857 16.09736 1.47112 -0.001614 -0.002323 -0.00171 -In 16.09942 1.46185 13.17186 -0.000227 0.000227 0.002159 -In 13.18049 1.45708 16.09399 -0.001207 -9.9e-5 0.001364 -In 1.46185 16.09942 13.17186 0.000227 -0.000227 0.002159 -In 1.45708 13.18049 16.09399 -9.9e-5 -0.001207 0.001364 -In 4.38271 1.46391 1.47112 0.001614 0.002323 -0.00171 -In 1.46391 4.38271 1.47112 0.002323 0.001614 -0.00171 -In 1.46319 1.46319 4.39161 0.000862 0.000862 -0.001302 -In 16.10012 16.10012 16.09975 -0.000744 -0.000744 0.000866 -In 16.10181 1.45946 1.46305 1.7e-5 -1.7e-5 -0.000334 -In 1.45946 16.10181 1.46305 -1.7e-5 1.7e-5 -0.000334 -In 1.46115 1.46115 16.09975 0.000744 0.000744 0.000866 -P 8.78064 8.78064 6.66232 -0.0 0.0 -0.081322 -P 11.77593 11.77593 8.74568 0.023047 0.023047 -0.01134 -P 11.75382 8.80588 11.77252 0.023454 -0.019472 0.019296 -P 8.80588 11.75382 11.77252 -0.019472 0.023454 0.019296 -P 11.87527 8.73139 5.76656 0.016074 -0.006743 -0.005582 -P 11.76746 5.79382 8.87808 -0.004703 0.004703 -0.011572 -P 8.73139 11.87527 5.76656 -0.006743 0.016074 -0.005582 -P 8.7554 5.80746 11.77252 0.019472 -0.023454 0.019296 -P 5.79382 11.76746 8.87808 0.004703 -0.004703 -0.011572 -P 5.80746 8.7554 11.77252 -0.023454 0.019472 0.019296 -P 8.82989 5.68601 5.76656 0.006743 -0.016074 -0.005582 -P 5.68601 8.82989 5.76656 -0.016074 0.006743 -0.005582 -P 5.78534 5.78534 8.74568 -0.023047 -0.023047 -0.01134 -P 14.65745 8.78148 8.79362 -0.000809 -0.001764 0.00252 -P 8.78148 14.65745 8.79362 -0.001764 -0.000809 0.00252 -P 8.78064 8.78064 14.64726 -0.0 0.0 -0.000832 -P 8.78064 8.78064 2.9188 -0.0 0.0 -0.00556 -P 8.7798 2.90382 8.79362 0.001764 0.000809 0.00252 -P 2.90382 8.7798 8.79362 0.000809 0.001764 0.00252 -P 14.63587 11.71689 11.71417 -0.000476 -0.001486 0.000184 -P 11.71689 14.63587 11.71417 -0.001486 -0.000476 0.000184 -P 11.71755 11.71755 14.66071 -0.003033 -0.003033 -0.002651 -P 14.64344 11.71001 5.84709 0.002182 0.001651 -0.000749 -P 11.71001 14.64344 5.84709 0.001651 0.002182 -0.000749 -P 14.64444 5.85126 11.72736 -0.00206 -0.000665 -0.000406 -P 11.70361 5.85766 14.64036 -0.00289 0.00289 -0.00686 -P 5.85126 14.64444 11.72736 -0.000665 -0.00206 -0.000406 -P 5.85766 11.70361 14.64036 0.00289 -0.00289 -0.00686 -P 14.65626 5.83143 5.8573 0.002096 -0.001813 0.001318 -P 11.67433 11.67433 2.97731 -0.003201 -0.003201 0.005362 -P 11.71001 2.91684 11.72736 0.000665 0.00206 -0.000406 -P 5.83143 14.65626 5.8573 -0.001813 0.002096 0.001318 -P 5.84373 5.84373 14.66071 0.003033 0.003033 -0.002651 -P 2.91684 11.71001 11.72736 0.00206 0.000665 -0.000406 -P 11.72869 5.83259 2.91264 0.00015 -0.00015 -0.000262 -P 11.72985 2.90502 5.8573 0.001813 -0.002096 0.001318 -P 5.83259 11.72869 2.91264 -0.00015 0.00015 -0.000262 -P 2.90502 11.72985 5.8573 -0.002096 0.001813 0.001318 -P 5.84438 2.9254 11.71417 0.001486 0.000476 0.000184 -P 2.9254 5.84438 11.71417 0.000476 0.001486 0.000184 -P 5.88694 5.88694 2.97731 0.003201 0.003201 0.005362 -P 5.85126 2.91783 5.84709 -0.001651 -0.002182 -0.000749 -P 2.91783 5.85126 5.84709 -0.002182 -0.001651 -0.000749 -P 14.66068 14.66068 8.77217 0.002795 0.002795 0.001646 -P 14.6546 8.77472 14.66279 -0.001088 0.000746 -0.001535 -P 8.77472 14.6546 14.66279 0.000746 -0.001088 -0.001535 -P 14.69441 8.79648 2.86324 -0.001467 -0.003818 0.001722 -P 14.65241 2.90887 8.79855 -0.003308 0.003308 -0.002489 -P 8.79648 14.69441 2.86324 -0.003818 -0.001467 0.001722 -P 8.78656 2.90667 14.66279 -0.000746 0.001088 -0.001535 -P 2.90887 14.65241 8.79855 0.003308 -0.003308 -0.002489 -P 2.90667 8.78656 14.66279 0.001088 -0.000746 -0.001535 -P 8.76479 2.86687 2.86324 0.003818 0.001467 0.001722 -P 2.86687 8.76479 2.86324 0.001467 0.003818 0.001722 -P 2.90059 2.90059 8.77217 -0.002795 -0.002795 0.001646 -P 17.55883 11.71162 8.78578 0.000303 -0.00095 0.001964 -P 0.0 8.78064 11.72317 -0.0 0.0 0.000384 -P 11.71162 17.55883 8.78578 -0.00095 0.000303 0.001964 -P 8.78064 0.0 11.72317 -0.0 0.0 0.000384 -P 11.71025 8.78048 0.00979 -0.000449 -0.000179 -0.000563 -P 8.78048 11.71025 0.00979 -0.000179 -0.000449 -0.000563 -P 0.0 8.78064 5.85301 -0.0 0.0 0.001297 -P 0.00245 5.84966 8.78578 -0.000303 0.00095 0.001964 -P 8.78064 0.0 5.85301 -0.0 0.0 0.001297 -P 5.84966 0.00245 8.78578 0.00095 -0.000303 0.001964 -P 8.7808 5.85103 0.00979 0.000179 0.000449 -0.000563 -P 5.85103 8.7808 0.00979 0.000449 0.000179 -0.000563 -P 14.63801 14.63801 14.63861 -0.001907 -0.001907 0.001799 -P 14.63273 14.63273 2.93678 -0.000321 -0.000321 -0.002449 -P 14.6382 2.92308 14.63274 -1.6e-5 1.6e-5 0.002204 -P 2.92308 14.6382 14.63274 1.6e-5 -1.6e-5 0.002204 -P 14.63925 2.92202 2.92225 -7.4e-5 7.4e-5 -0.000644 -P 2.92202 14.63925 2.92225 7.4e-5 -7.4e-5 -0.000644 -P 2.92327 2.92327 14.63861 0.001907 0.001907 0.001799 -P 2.92855 2.92855 2.93678 0.000321 0.000321 -0.002449 -P 17.56086 14.63864 11.71069 -0.00081 -0.001598 0.003381 -P 17.55068 11.71587 14.64187 0.000441 -0.000321 -0.000703 -P 14.63864 17.56086 11.71069 -0.001598 -0.00081 0.003381 -P 14.63186 11.71363 0.01663 -0.003494 -0.001902 -0.000694 -P 11.71587 17.55068 14.64187 -0.000321 0.000441 -0.000703 -P 11.71363 14.63186 0.01663 -0.001902 -0.003494 -0.000694 -P 17.55745 14.64328 5.85775 0.000857 -0.001224 -0.002036 -P 14.64328 17.55745 5.85775 -0.001224 0.000857 -0.002036 -P 0.0106 5.8454 14.64187 -0.000441 0.000321 -0.000703 -P 14.64246 5.84442 17.54958 -0.002896 -6.3e-5 -0.00034 -P 0.0058 11.71672 2.92485 -0.000733 -0.000156 -0.000724 -P 5.8454 0.0106 14.64187 0.000321 -0.000441 -0.000703 -P 5.84442 14.64246 17.54958 -6.3e-5 -0.002896 -0.00034 -P 11.71672 0.0058 2.92485 -0.000156 -0.000733 -0.000724 -P 0.00042 2.92264 11.71069 0.00081 0.001598 0.003381 -P 11.71685 2.91881 17.54958 6.3e-5 0.002896 -0.00034 -P 17.55548 5.84455 2.92485 0.000733 0.000156 -0.000724 -P 2.92264 0.00042 11.71069 0.001598 0.00081 0.003381 -P 0.00382 2.91799 5.85775 -0.000857 0.001224 -0.002036 -P 2.91881 11.71685 17.54958 0.002896 6.3e-5 -0.00034 -P 5.84455 17.55548 2.92485 0.000156 0.000733 -0.000724 -P 2.91799 0.00382 5.85775 0.001224 -0.000857 -0.002036 -P 5.84764 2.92941 0.01663 0.001902 0.003494 -0.000694 -P 2.92941 5.84764 0.01663 0.003494 0.001902 -0.000694 -P 0.0 0.0 8.78289 -0.0 0.0 0.001989 -P 0.0 8.78064 17.53631 -0.0 0.0 -0.001049 -P 8.78064 0.0 17.53631 -0.0 0.0 -0.001049 -P 0.0 0.0 14.63515 -0.0 0.0 0.002176 -P 17.55893 14.63775 0.00268 -0.00046 -0.000199 0.000122 -P 14.63775 17.55893 0.00268 -0.000199 -0.00046 0.000122 -P 0.0 0.0 2.92987 -0.0 0.0 -0.001736 -P 0.00235 2.92352 0.00268 0.00046 0.000199 0.000122 -P 2.92352 0.00235 0.00268 0.000199 0.00046 0.000122 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74513438 stress="-4.96274 -0.16209 0.0 -0.16209 -4.96274 0.0 0.0 0.0 -5.18945" pbc="T T T" -In 8.78064 8.78064 9.06571 0.0 0.0 -0.03716 -In 10.42658 10.42658 10.36771 0.004088 0.004088 -0.005128 -In 10.54732 7.01396 7.09548 -0.023616 0.023616 -0.009203 -In 7.01396 10.54732 7.09548 0.023616 -0.023616 -0.009203 -In 7.1347 7.1347 10.36771 -0.004088 -0.004088 -0.005128 -In 13.20378 10.23065 7.31717 0.006173 -0.00785 -0.006793 -In 13.20465 7.35711 10.29039 0.000939 -0.010038 -0.012447 -In 10.23065 13.20378 7.31717 -0.00785 0.006173 -0.006793 -In 10.23743 7.32384 13.177 -0.003905 0.003905 0.005546 -In 7.35711 13.20465 10.29039 -0.010038 0.000939 -0.012447 -In 7.32384 10.23743 13.177 0.003905 -0.003905 0.005546 -In 10.18729 10.18729 4.48923 -0.003219 -0.003219 0.004098 -In 10.20417 4.35663 10.29039 0.010038 -0.000939 -0.012447 -In 4.35663 10.20417 10.29039 -0.000939 0.010038 -0.012447 -In 7.37399 7.37399 4.48923 0.003219 0.003219 0.004098 -In 7.33062 4.3575 7.31717 0.00785 -0.006173 -0.006793 -In 4.3575 7.33062 7.31717 -0.006173 0.00785 -0.006793 -In 13.21142 13.21142 10.24078 0.008993 0.008993 -0.000119 -In 13.21152 10.26036 13.22474 0.006271 -0.000804 0.006059 -In 10.26036 13.21152 13.22474 -0.000804 0.006271 0.006059 -In 13.29288 7.2838 4.2943 -9.1e-5 0.00164 0.003581 -In 13.2037 4.35757 7.32509 0.002181 -0.002181 -0.003339 -In 7.2838 13.29288 4.2943 0.00164 -9.1e-5 0.003581 -In 4.35757 13.2037 7.32509 -0.002181 0.002181 -0.003339 -In 7.30092 4.34975 13.22474 0.000804 -0.006271 0.006059 -In 4.34975 7.30092 13.22474 -0.006271 0.000804 0.006059 -In 10.27748 4.2684 4.2943 -0.00164 9.1e-5 0.003581 -In 4.2684 10.27748 4.2943 9.1e-5 -0.00164 0.003581 -In 4.34985 4.34985 10.24078 -0.008993 -0.008993 -0.000119 -In 16.10694 10.2523 10.26198 0.000347 -0.001373 0.000487 -In 10.2523 16.10694 10.26198 -0.001373 0.000347 0.000487 -In 10.24591 10.24591 16.11106 -0.000811 -0.000811 0.002201 -In 16.10617 7.31143 7.3179 -0.000137 -0.000282 0.001593 -In 13.16101 13.16101 4.38559 -0.000522 -0.000522 -0.001814 -In 13.16914 4.39214 13.18417 0.00116 -0.00116 0.002056 -In 7.31143 16.10617 7.3179 -0.000282 -0.000137 0.001593 -In 7.31536 7.31536 16.11106 0.000811 0.000811 0.002201 -In 4.39214 13.16914 13.18417 -0.00116 0.00116 0.002056 -In 10.25047 7.3108 1.47126 -0.002925 0.002925 0.000884 -In 7.3108 10.25047 1.47126 0.002925 -0.002925 0.000884 -In 10.24984 1.4551 7.3179 0.000282 0.000137 0.001593 -In 7.30897 1.45433 10.26198 0.001373 -0.000347 0.000487 -In 1.4551 10.24984 7.3179 0.000137 0.000282 0.001593 -In 1.45433 7.30897 10.26198 -0.000347 0.001373 0.000487 -In 4.40027 4.40027 4.38559 0.000522 0.000522 -0.001814 -In 16.10002 13.17241 7.31432 0.0009 0.001818 0.001113 -In 13.17241 16.10002 7.31432 0.001818 0.0009 0.001113 -In 16.10808 7.31483 13.19135 -0.000325 0.001377 0.000645 -In 13.17078 7.31743 16.10726 -0.002005 0.000438 -0.001961 -In 7.31483 16.10808 13.19135 0.001377 -0.000325 0.000645 -In 7.31743 13.17078 16.10726 0.000438 -0.002005 -0.001961 -In 16.10764 10.24804 4.38363 -0.001541 0.000268 -0.000192 -In 16.10279 4.39191 10.25358 -0.000717 -0.001418 0.000854 -In 10.24804 16.10764 4.38363 0.000268 -0.001541 -0.000192 -In 10.24384 4.3905 16.10726 -0.000438 0.002005 -0.001961 -In 4.39191 16.10279 10.25358 -0.001418 -0.000717 0.000854 -In 4.3905 10.24384 16.10726 0.002005 -0.000438 -0.001961 -In 13.15361 10.25976 1.47918 -0.001758 -0.0015 0.003804 -In 10.25976 13.15361 1.47918 -0.0015 -0.001758 0.003804 -In 13.16936 1.45848 10.25358 0.001418 0.000717 0.000854 -In 10.24644 1.4532 13.19135 -0.001377 0.000325 0.000645 -In 1.45848 13.16936 10.25358 0.000717 0.001418 0.000854 -In 1.4532 10.24644 13.19135 0.000325 -0.001377 0.000645 -In 7.30151 4.40766 1.47918 0.0015 0.001758 0.003804 -In 7.31324 1.45364 4.38363 -0.000268 0.001541 -0.000192 -In 4.40766 7.30151 1.47918 0.001758 0.0015 0.003804 -In 4.38886 1.46126 7.31432 -0.001818 -0.0009 0.001113 -In 1.45364 7.31324 4.38363 0.001541 -0.000268 -0.000192 -In 1.46126 4.38886 7.31432 -0.0009 -0.001818 0.001113 -In 16.09886 13.17917 13.17392 -0.000869 -0.000783 0.001869 -In 13.17917 16.09886 13.17392 -0.000783 -0.000869 0.001869 -In 13.18261 13.18261 16.1148 -0.002385 -0.002385 0.000929 -In 16.10888 4.36945 4.38901 0.00072 2.4e-5 -0.001412 -In 4.36945 16.10888 4.38901 2.4e-5 0.00072 -0.001412 -In 4.37866 4.37866 16.1148 0.002385 0.002385 0.000929 -In 13.18291 4.37836 1.44592 -0.000244 0.000244 0.000302 -In 13.19182 1.45239 4.38901 -2.4e-5 -0.00072 -0.001412 -In 4.37836 13.18291 1.44592 0.000244 -0.000244 0.000302 -In 1.45239 13.19182 4.38901 -0.00072 -2.4e-5 -0.001412 -In 4.38211 1.46241 13.17392 0.000783 0.000869 0.001869 -In 1.46241 4.38211 13.17392 0.000869 0.000783 0.001869 -In 16.10811 16.10811 10.24787 -0.001198 -0.001198 -0.002037 -In 16.09379 10.25539 16.11166 -0.001799 -0.002654 -0.000995 -In 10.25539 16.09379 16.11166 -0.002654 -0.001799 -0.000995 -In 16.12676 7.30426 1.4277 -0.001792 0.003204 -0.000667 -In 16.10483 1.45644 7.31857 0.000235 -0.000235 -0.000604 -In 7.30426 16.12676 1.4277 0.003204 -0.001792 -0.000667 -In 1.45644 16.10483 7.31857 -0.000235 0.000235 -0.000604 -In 7.30588 1.46749 16.11166 0.002654 0.001799 -0.000995 -In 1.46749 7.30588 16.11166 0.001799 0.002654 -0.000995 -In 10.25701 1.43451 1.4277 -0.003204 0.001792 -0.000667 -In 1.43451 10.25701 1.4277 0.001792 -0.003204 -0.000667 -In 1.45317 1.45317 10.24787 0.001198 0.001198 -0.002037 -In 16.09807 16.09807 4.39154 -0.000963 -0.000963 -0.000954 -In 16.10421 4.38082 16.09407 -0.000131 0.001161 0.00089 -In 16.09732 13.17849 1.47105 -0.002593 -0.001325 -0.001679 -In 4.38082 16.10421 16.09407 0.001161 -0.000131 0.00089 -In 13.17849 16.09732 1.47105 -0.001325 -0.002593 -0.001679 -In 16.09944 1.46184 13.17196 -0.000515 0.000515 0.001768 -In 13.18045 1.45706 16.09407 -0.001161 0.000131 0.00089 -In 1.46184 16.09944 13.17196 0.000515 -0.000515 0.001768 -In 1.45706 13.18045 16.09407 0.000131 -0.001161 0.00089 -In 4.38279 1.46396 1.47105 0.001325 0.002593 -0.001679 -In 1.46396 4.38279 1.47105 0.002593 0.001325 -0.001679 -In 1.4632 1.4632 4.39154 0.000963 0.000963 -0.000954 -In 16.10011 16.10011 16.09978 -0.00094 -0.00094 0.000685 -In 16.10181 1.45946 1.46305 -7.8e-5 7.8e-5 -0.000676 -In 1.45946 16.10181 1.46305 7.8e-5 -7.8e-5 -0.000676 -In 1.46116 1.46116 16.09978 0.00094 0.00094 0.000685 -P 8.78064 8.78064 6.65463 0.0 0.0 0.020584 -P 11.7771 11.7771 8.74472 0.012351 0.012351 0.000262 -P 11.75433 8.80542 11.77288 0.025578 -0.021756 0.021734 -P 8.80542 11.75433 11.77288 -0.021756 0.025578 0.021734 -P 11.87535 8.73117 5.7665 0.021354 -0.005839 -0.006319 -P 11.76729 5.79398 8.87746 -0.004565 0.004565 -0.009099 -P 8.73117 11.87535 5.7665 -0.005839 0.021354 -0.006319 -P 8.75585 5.80695 11.77288 0.021756 -0.025578 0.021734 -P 5.79398 11.76729 8.87746 0.004565 -0.004565 -0.009099 -P 5.80695 8.75585 11.77288 -0.025578 0.021756 0.021734 -P 8.8301 5.68592 5.7665 0.005839 -0.021354 -0.006319 -P 5.68592 8.8301 5.7665 -0.021354 0.005839 -0.006319 -P 5.78418 5.78418 8.74472 -0.012351 -0.012351 0.000262 -P 14.6574 8.78145 8.79375 -0.00035 -0.002538 0.001552 -P 8.78145 14.6574 8.79375 -0.002538 -0.00035 0.001552 -P 8.78064 8.78064 14.64714 0.0 0.0 0.000981 -P 8.78064 8.78064 2.91882 0.0 0.0 -0.009167 -P 8.77982 2.90388 8.79375 0.002538 0.00035 0.001552 -P 2.90388 8.77982 8.79375 0.00035 0.002538 0.001552 -P 14.63583 11.71685 11.71416 -0.000205 -0.001565 0.000508 -P 11.71685 14.63583 11.71416 -0.001565 -0.000205 0.000508 -P 11.71744 11.71744 14.66062 -0.003031 -0.003031 -0.002595 -P 14.64349 11.71017 5.84711 0.002724 -0.000134 -0.002066 -P 11.71017 14.64349 5.84711 -0.000134 0.002724 -0.002066 -P 14.64438 5.85125 11.72745 -0.002105 -0.000738 -0.001906 -P 11.70355 5.85773 14.64009 -0.003545 0.003545 -0.005644 -P 5.85125 14.64438 11.72745 -0.000738 -0.002105 -0.001906 -P 5.85773 11.70355 14.64009 0.003545 -0.003545 -0.005644 -P 14.65633 5.83135 5.85734 0.001497 -0.001172 0.00129 -P 11.67429 11.67429 2.97739 -0.004314 -0.004314 0.006868 -P 11.71003 2.9169 11.72745 0.000738 0.002105 -0.001906 -P 5.83135 14.65633 5.85734 -0.001172 0.001497 0.00129 -P 5.84383 5.84383 14.66062 0.003031 0.003031 -0.002595 -P 2.9169 11.71003 11.72745 0.002105 0.000738 -0.001906 -P 11.72871 5.83257 2.91261 -0.00027 0.00027 0.000757 -P 11.72993 2.90494 5.85734 0.001172 -0.001497 0.00129 -P 5.83257 11.72871 2.91261 0.00027 -0.00027 0.000757 -P 2.90494 11.72993 5.85734 -0.001497 0.001172 0.00129 -P 5.84443 2.92544 11.71416 0.001565 0.000205 0.000508 -P 2.92544 5.84443 11.71416 0.000205 0.001565 0.000508 -P 5.88698 5.88698 2.97739 0.004314 0.004314 0.006868 -P 5.85111 2.91778 5.84711 0.000134 -0.002724 -0.002066 -P 2.91778 5.85111 5.84711 -0.002724 0.000134 -0.002066 -P 14.66063 14.66063 8.77221 0.005126 0.005126 0.001353 -P 14.6545 8.77474 14.66266 8.6e-5 0.000458 -0.000138 -P 8.77474 14.6545 14.66266 0.000458 8.6e-5 -0.000138 -P 14.69433 8.79639 2.86333 -0.001525 -0.003835 0.001579 -P 14.65232 2.90895 8.79851 -0.003248 0.003248 -0.002797 -P 8.79639 14.69433 2.86333 -0.003835 -0.001525 0.001579 -P 8.78654 2.90678 14.66266 -0.000458 -8.6e-5 -0.000138 -P 2.90895 14.65232 8.79851 0.003248 -0.003248 -0.002797 -P 2.90678 8.78654 14.66266 -8.6e-5 -0.000458 -0.000138 -P 8.76489 2.86694 2.86333 0.003835 0.001525 0.001579 -P 2.86694 8.76489 2.86333 0.001525 0.003835 0.001579 -P 2.90065 2.90065 8.77221 -0.005126 -0.005126 0.001353 -P 17.55882 11.71161 8.78587 0.00045 -0.001246 0.001429 -P 0.0 8.78064 11.72321 0.0 0.0 8.9e-5 -P 11.71161 17.55882 8.78587 -0.001246 0.00045 0.001429 -P 8.78064 0.0 11.72321 0.0 0.0 8.9e-5 -P 11.71023 8.78048 0.00975 -0.000633 -0.000137 5.1e-5 -P 8.78048 11.71023 0.00975 -0.000137 -0.000633 5.1e-5 -P 0.0 8.78064 5.85306 0.0 0.0 0.001062 -P 0.00245 5.84966 8.78587 -0.00045 0.001246 0.001429 -P 8.78064 0.0 5.85306 0.0 0.0 0.001062 -P 5.84966 0.00245 8.78587 0.001246 -0.00045 0.001429 -P 8.7808 5.85105 0.00975 0.000137 0.000633 5.1e-5 -P 5.85105 8.7808 0.00975 0.000633 0.000137 5.1e-5 -P 14.63793 14.63793 14.63867 -0.001739 -0.001739 0.001983 -P 14.6327 14.6327 2.93673 -0.000148 -0.000148 -0.002707 -P 14.63818 2.9231 14.6328 0.000203 -0.000203 0.002465 -P 2.9231 14.63818 14.6328 -0.000203 0.000203 0.002465 -P 14.63926 2.92201 2.92221 -0.000244 0.000244 -0.000256 -P 2.92201 14.63926 2.92221 0.000244 -0.000244 -0.000256 -P 2.92334 2.92334 14.63867 0.001739 0.001739 0.001983 -P 2.92858 2.92858 2.93673 0.000148 0.000148 -0.002707 -P 17.56083 14.63858 11.71079 -0.000741 -0.001252 0.003123 -P 17.55068 11.71586 14.64183 0.00052 -0.000521 -0.0001 -P 14.63858 17.56083 11.71079 -0.001252 -0.000741 0.003123 -P 14.63173 11.71355 0.01661 -0.003228 -0.001894 -0.000516 -P 11.71586 17.55068 14.64183 -0.000521 0.00052 -0.0001 -P 11.71355 14.63173 0.01661 -0.001894 -0.003228 -0.000516 -P 17.55748 14.64324 5.85769 0.000914 -0.000996 -0.001932 -P 14.64324 17.55748 5.85769 -0.000996 0.000914 -0.001932 -P 0.01059 5.84541 14.64183 -0.00052 0.000521 -0.0001 -P 14.64236 5.8444 17.54954 -0.002535 0.000588 0.00017 -P 0.00576 11.71674 2.92481 -0.000318 -0.000674 -0.0008 -P 5.84541 0.01059 14.64183 0.000521 -0.00052 -0.0001 -P 5.8444 14.64236 17.54954 0.000588 -0.002535 0.00017 -P 11.71674 0.00576 2.92481 -0.000674 -0.000318 -0.0008 -P 0.00044 2.92269 11.71079 0.000741 0.001252 0.003123 -P 11.71687 2.91892 17.54954 -0.000588 0.002535 0.00017 -P 17.55551 5.84454 2.92481 0.000318 0.000674 -0.0008 -P 2.92269 0.00044 11.71079 0.001252 0.000741 0.003123 -P 0.0038 2.91804 5.85769 -0.000914 0.000996 -0.001932 -P 2.91892 11.71687 17.54954 0.002535 -0.000588 0.00017 -P 5.84454 17.55551 2.92481 0.000674 0.000318 -0.0008 -P 2.91804 0.0038 5.85769 0.000996 -0.000914 -0.001932 -P 5.84772 2.92955 0.01661 0.001894 0.003228 -0.000516 -P 2.92955 5.84772 0.01661 0.003228 0.001894 -0.000516 -P 0.0 0.0 8.78295 0.0 0.0 0.001876 -P 0.0 8.78064 17.53624 0.0 0.0 -0.000723 -P 8.78064 0.0 17.53624 0.0 0.0 -0.000723 -P 0.0 0.0 14.63522 0.0 0.0 0.002155 -P 17.55891 14.63775 0.00268 -0.000429 -0.000346 0.00031 -P 14.63775 17.55891 0.00268 -0.000346 -0.000429 0.00031 -P 0.0 0.0 2.92981 0.0 0.0 -0.00136 -P 0.00237 2.92353 0.00268 0.000429 0.000346 0.00031 -P 2.92353 0.00237 0.00268 0.000346 0.000429 0.00031 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74590933 stress="-4.96152 -0.16623 0.0 -0.16623 -4.96152 0.0 0.0 0.0 -5.18495" pbc="T T T" -In 8.78064 8.78064 9.06407 0.0 -0.0 -0.01009 -In 10.42738 10.42738 10.36847 -0.00138 -0.00138 0.001167 -In 10.54603 7.01524 7.09477 -0.010495 0.010495 -0.004879 -In 7.01524 10.54603 7.09477 0.010495 -0.010495 -0.004879 -In 7.13389 7.13389 10.36847 0.00138 0.00138 0.001167 -In 13.20417 10.23013 7.31672 0.005741 -0.002464 -0.002652 -In 13.20468 7.35644 10.28957 0.000998 -0.009599 -0.008991 -In 10.23013 13.20417 7.31672 -0.002464 0.005741 -0.002652 -In 10.23714 7.32414 13.1773 -0.001696 0.001696 0.004632 -In 7.35644 13.20468 10.28957 -0.009599 0.000998 -0.008991 -In 7.32414 10.23714 13.1773 0.001696 -0.001696 0.004632 -In 10.18705 10.18705 4.48962 -0.002955 -0.002955 0.005813 -In 10.20484 4.3566 10.28957 0.009599 -0.000998 -0.008991 -In 4.3566 10.20484 10.28957 -0.000998 0.009599 -0.008991 -In 7.37423 7.37423 4.48962 0.002955 0.002955 0.005813 -In 7.33114 4.3571 7.31672 0.002464 -0.005741 -0.002652 -In 4.3571 7.33114 7.31672 -0.005741 0.002464 -0.002652 -In 13.21199 13.21199 10.24081 0.008302 0.008302 0.002743 -In 13.21189 10.26032 13.2251 0.005854 0.001875 0.005451 -In 10.26032 13.21189 13.2251 0.001875 0.005854 0.005451 -In 13.29283 7.28388 4.29457 0.004367 -0.005248 -0.001569 -In 13.20379 4.35748 7.32488 0.000221 -0.000221 -0.003699 -In 7.28388 13.29283 4.29457 -0.005248 0.004367 -0.001569 -In 4.35748 13.20379 7.32488 -0.000221 0.000221 -0.003699 -In 7.30096 4.34938 13.2251 -0.001875 -0.005854 0.005451 -In 4.34938 7.30096 13.2251 -0.005854 -0.001875 0.005451 -In 10.2774 4.26844 4.29457 0.005248 -0.004367 -0.001569 -In 4.26844 10.2774 4.29457 -0.004367 0.005248 -0.001569 -In 4.34929 4.34929 10.24081 -0.008302 -0.008302 0.002743 -In 16.10696 10.25221 10.262 8.5e-5 -0.000975 0.00071 -In 10.25221 16.10696 10.262 -0.000975 8.5e-5 0.00071 -In 10.24585 10.24585 16.11119 -0.00035 -0.00035 0.001718 -In 16.10616 7.31142 7.31798 0.000328 -0.00028 0.001096 -In 13.16097 13.16097 4.38547 -0.000471 -0.000471 -0.001347 -In 13.16922 4.39206 13.18429 0.000365 -0.000365 0.001273 -In 7.31142 16.10616 7.31798 -0.00028 0.000328 0.001096 -In 7.31542 7.31542 16.11119 0.00035 0.00035 0.001718 -In 4.39206 13.16922 13.18429 -0.000365 0.000365 0.001273 -In 10.2503 7.31098 1.47133 -0.000193 0.000193 -0.000781 -In 7.31098 10.2503 1.47133 0.000193 -0.000193 -0.000781 -In 10.24986 1.45511 7.31798 0.00028 -0.000328 0.001096 -In 7.30907 1.45432 10.262 0.000975 -8.5e-5 0.00071 -In 1.45511 10.24986 7.31798 -0.000328 0.00028 0.001096 -In 1.45432 7.30907 10.262 -8.5e-5 0.000975 0.00071 -In 4.40031 4.40031 4.38547 0.000471 0.000471 -0.001347 -In 16.10008 13.17251 7.31439 0.001522 0.000685 0.000798 -In 13.17251 16.10008 7.31439 0.000685 0.001522 0.000798 -In 16.10805 7.31491 13.19139 -0.000973 0.000201 -0.000796 -In 13.17064 7.31748 16.10714 -0.002568 -0.000985 -0.002289 -In 7.31491 16.10805 13.19139 0.000201 -0.000973 -0.000796 -In 7.31748 13.17064 16.10714 -0.000985 -0.002568 -0.002289 -In 16.10756 10.24803 4.38361 -0.000408 -0.000376 -0.000823 -In 16.10275 4.39182 10.25362 -0.00056 -0.000989 0.001602 -In 10.24803 16.10756 4.38361 -0.000376 -0.000408 -0.000823 -In 10.2438 4.39063 16.10714 0.000985 0.002568 -0.002289 -In 4.39182 16.10275 10.25362 -0.000989 -0.00056 0.001602 -In 4.39063 10.2438 16.10714 0.002568 0.000985 -0.002289 -In 13.15349 10.25968 1.47943 -0.002005 -0.00132 0.003617 -In 10.25968 13.15349 1.47943 -0.00132 -0.002005 0.003617 -In 13.16946 1.45853 10.25362 0.000989 0.00056 0.001602 -In 10.24636 1.45322 13.19139 -0.000201 0.000973 -0.000796 -In 1.45853 13.16946 10.25362 0.00056 0.000989 0.001602 -In 1.45322 10.24636 13.19139 0.000973 -0.000201 -0.000796 -In 7.3016 4.40779 1.47943 0.00132 0.002005 0.003617 -In 7.31324 1.45372 4.38361 0.000376 0.000408 -0.000823 -In 4.40779 7.3016 1.47943 0.002005 0.00132 0.003617 -In 4.38876 1.46119 7.31439 -0.000685 -0.001522 0.000798 -In 1.45372 7.31324 4.38361 0.000408 0.000376 -0.000823 -In 1.46119 4.38876 7.31439 -0.001522 -0.000685 0.000798 -In 16.0988 13.17911 13.17406 -0.001062 -0.001236 0.001627 -In 13.17911 16.0988 13.17406 -0.001236 -0.001062 0.001627 -In 13.18245 13.18245 16.11485 -0.003135 -0.003135 -0.000114 -In 16.10891 4.36948 4.38892 0.000513 0.00058 -0.001732 -In 4.36948 16.10891 4.38892 0.00058 0.000513 -0.001732 -In 4.37883 4.37883 16.11485 0.003135 0.003135 -0.000114 -In 13.18288 4.37839 1.44597 -0.000414 0.000414 0.000283 -In 13.1918 1.45236 4.38892 -0.00058 -0.000513 -0.001732 -In 4.37839 13.18288 1.44597 0.000414 -0.000414 0.000283 -In 1.45236 13.1918 4.38892 -0.000513 -0.00058 -0.001732 -In 4.38216 1.46248 13.17406 0.001236 0.001062 0.001627 -In 1.46248 4.38216 13.17406 0.001062 0.001236 0.001627 -In 16.10803 16.10803 10.24776 0.000715 0.000715 0.001773 -In 16.09366 10.25524 16.11159 -0.000838 -0.001543 -0.000455 -In 10.25524 16.09366 16.11159 -0.001543 -0.000838 -0.000455 -In 16.12664 7.30446 1.42768 -0.001069 0.001238 -0.001123 -In 16.10484 1.45643 7.31853 -0.000106 0.000106 -0.000463 -In 7.30446 16.12664 1.42768 0.001238 -0.001069 -0.001123 -In 1.45643 16.10484 7.31853 0.000106 -0.000106 -0.000463 -In 7.30603 1.46762 16.11159 0.001543 0.000838 -0.000455 -In 1.46762 7.30603 16.11159 0.000838 0.001543 -0.000455 -In 10.25682 1.43463 1.42768 -0.001238 0.001069 -0.001123 -In 1.43463 10.25682 1.42768 0.001069 -0.001238 -0.001123 -In 1.45324 1.45324 10.24776 -0.000715 -0.000715 0.001773 -In 16.09801 16.09801 4.39147 -0.000614 -0.000614 -0.000952 -In 16.10421 4.3809 16.09414 -0.000202 0.001321 0.001221 -In 16.09716 13.17839 1.47094 -0.001754 -0.001776 -0.001828 -In 4.3809 16.10421 16.09414 0.001321 -0.000202 0.001221 -In 13.17839 16.09716 1.47094 -0.001776 -0.001754 -0.001828 -In 16.09941 1.46186 13.17208 -0.000193 0.000193 0.001614 -In 13.18037 1.45707 16.09414 -0.001321 0.000202 0.001221 -In 1.46186 16.09941 13.17208 0.000193 -0.000193 0.001614 -In 1.45707 13.18037 16.09414 0.000202 -0.001321 0.001221 -In 4.38288 1.46412 1.47094 0.001776 0.001754 -0.001828 -In 1.46412 4.38288 1.47094 0.001754 0.001776 -0.001828 -In 1.46326 1.46326 4.39147 0.000614 0.000614 -0.000952 -In 16.10005 16.10005 16.09983 -0.00087 -0.00087 0.000657 -In 16.10181 1.45947 1.46301 -0.000153 0.000153 -0.000672 -In 1.45947 16.10181 1.46301 0.000153 -0.000153 -0.000672 -In 1.46122 1.46122 16.09983 0.00087 0.00087 0.000657 -P 8.78064 8.78064 6.65386 0.0 -0.0 0.008552 -P 11.7781 11.7781 8.74449 0.005371 0.005371 -0.001902 -P 11.75592 8.80406 11.77422 0.013103 -0.010665 0.00814 -P 8.80406 11.75592 11.77422 -0.010665 0.013103 0.00814 -P 11.8766 8.73078 5.76612 0.009859 -0.000259 -0.003929 -P 11.76699 5.79429 8.87678 -0.007404 0.007404 -0.01519 -P 8.73078 11.8766 5.76612 -0.000259 0.009859 -0.003929 -P 8.75721 5.80536 11.77422 0.010665 -0.013103 0.00814 -P 5.79429 11.76699 8.87678 0.007404 -0.007404 -0.01519 -P 5.80536 8.75721 11.77422 -0.013103 0.010665 0.00814 -P 8.83049 5.68468 5.76612 0.000259 -0.009859 -0.003929 -P 5.68468 8.83049 5.76612 -0.009859 0.000259 -0.003929 -P 5.78318 5.78318 8.74449 -0.005371 -0.005371 -0.001902 -P 14.65736 8.7813 8.79387 0.001082 -0.001832 0.000548 -P 8.7813 14.65736 8.79387 -0.001832 0.001082 0.000548 -P 8.78064 8.78064 14.64716 0.0 -0.0 0.003481 -P 8.78064 8.78064 2.91831 0.0 -0.0 -0.001951 -P 8.77997 2.90391 8.79387 0.001832 -0.001082 0.000548 -P 2.90391 8.77997 8.79387 -0.001082 0.001832 0.000548 -P 14.63581 11.71675 11.71418 0.000307 -0.000593 0.000453 -P 11.71675 14.63581 11.71418 -0.000593 0.000307 0.000453 -P 11.71724 11.71724 14.66045 -0.002103 -0.002103 -0.001349 -P 14.64366 11.7102 5.847 0.002047 0.000822 -0.001389 -P 11.7102 14.64366 5.847 0.000822 0.002047 -0.001389 -P 14.64424 5.8512 11.72736 -0.000201 -0.001251 -0.001482 -P 11.70333 5.85794 14.6397 -0.001611 0.001611 -0.001316 -P 5.8512 14.64424 11.72736 -0.001251 -0.000201 -0.001482 -P 5.85794 11.70333 14.6397 0.001611 -0.001611 -0.001316 -P 14.65644 5.83126 5.85742 0.001744 -0.000656 0.000153 -P 11.67403 11.67403 2.97781 -0.003679 -0.003679 0.005236 -P 11.71007 2.91703 11.72736 0.001251 0.000201 -0.001482 -P 5.83126 14.65644 5.85742 -0.000656 0.001744 0.000153 -P 5.84403 5.84403 14.66045 0.002103 0.002103 -0.001349 -P 2.91703 11.71007 11.72736 0.000201 0.001251 -0.001482 -P 11.72869 5.83258 2.91265 -0.001043 0.001043 0.001617 -P 11.73001 2.90484 5.85742 0.000656 -0.001744 0.000153 -P 5.83258 11.72869 2.91265 0.001043 -0.001043 0.001617 -P 2.90484 11.73001 5.85742 -0.001744 0.000656 0.000153 -P 5.84453 2.92546 11.71418 0.000593 -0.000307 0.000453 -P 2.92546 5.84453 11.71418 -0.000307 0.000593 0.000453 -P 5.88724 5.88724 2.97781 0.003679 0.003679 0.005236 -P 5.85108 2.91762 5.847 -0.000822 -0.002047 -0.001389 -P 2.91762 5.85108 5.847 -0.002047 -0.000822 -0.001389 -P 14.66091 14.66091 8.77229 0.004426 0.004426 -0.001485 -P 14.65447 8.77477 14.66262 0.001691 -0.001135 0.002087 -P 8.77477 14.65447 14.66262 -0.001135 0.001691 0.002087 -P 14.69422 8.79615 2.86345 -0.001113 -0.001739 0.001525 -P 14.65211 2.90916 8.79834 -0.001094 0.001094 -0.001504 -P 8.79615 14.69422 2.86345 -0.001739 -0.001113 0.001525 -P 8.78651 2.9068 14.66262 0.001135 -0.001691 0.002087 -P 2.90916 14.65211 8.79834 0.001094 -0.001094 -0.001504 -P 2.9068 8.78651 14.66262 -0.001691 0.001135 0.002087 -P 8.76513 2.86705 2.86345 0.001739 0.001113 0.001525 -P 2.86705 8.76513 2.86345 0.001113 0.001739 0.001525 -P 2.90037 2.90037 8.77229 -0.004426 -0.004426 -0.001485 -P 17.55885 11.71154 8.78597 -0.000113 -0.000195 0.001129 -P 0.0 8.78064 11.72322 0.0 -0.0 0.000402 -P 11.71154 17.55885 8.78597 -0.000195 -0.000113 0.001129 -P 8.78064 0.0 11.72322 0.0 -0.0 0.000402 -P 11.71019 8.78047 0.00974 -0.000383 -0.000119 0.000648 -P 8.78047 11.71019 0.00974 -0.000119 -0.000383 0.000648 -P 0.0 8.78064 5.85314 0.0 -0.0 0.000483 -P 0.00243 5.84973 8.78597 0.000113 0.000195 0.001129 -P 8.78064 0.0 5.85314 0.0 -0.0 0.000483 -P 5.84973 0.00243 8.78597 0.000195 0.000113 0.001129 -P 8.78081 5.85109 0.00974 0.000119 0.000383 0.000648 -P 5.85109 8.78081 0.00974 0.000383 0.000119 0.000648 -P 14.63781 14.63781 14.6388 -0.001606 -0.001606 0.001908 -P 14.63268 14.63268 2.93656 -0.000562 -0.000562 -0.001818 -P 14.63819 2.92309 14.63295 0.000135 -0.000135 0.0024 -P 2.92309 14.63819 14.63295 -0.000135 0.000135 0.0024 -P 14.63925 2.92203 2.92219 -0.000138 0.000138 -0.000278 -P 2.92203 14.63925 2.92219 0.000138 -0.000138 -0.000278 -P 2.92346 2.92346 14.6388 0.001606 0.001606 0.001908 -P 2.9286 2.9286 2.93656 0.000562 0.000562 -0.001818 -P 17.56078 14.6385 11.711 -0.000867 6.0e-6 0.001546 -P 17.55071 11.71583 14.64181 0.00022 -0.001049 0.000746 -P 14.6385 17.56078 11.711 6.0e-6 -0.000867 0.001546 -P 14.63151 11.71342 0.01657 -0.002571 -0.002576 0.000109 -P 11.71583 17.55071 14.64181 -0.001049 0.00022 0.000746 -P 11.71342 14.63151 0.01657 -0.002576 -0.002571 0.000109 -P 17.55754 14.64317 5.85756 0.000242 -7.0e-5 -0.001204 -P 14.64317 17.55754 5.85756 -7.0e-5 0.000242 -0.001204 -P 0.01056 5.84545 14.64181 -0.00022 0.001049 0.000746 -P 14.64218 5.84443 17.54954 -0.001575 0.001398 7.5e-5 -P 0.00573 11.7167 2.92476 -0.000244 -0.001217 -0.001623 -P 5.84545 0.01056 14.64181 0.001049 -0.00022 0.000746 -P 5.84443 14.64218 17.54954 0.001398 -0.001575 7.5e-5 -P 11.7167 0.00573 2.92476 -0.001217 -0.000244 -0.001623 -P 0.00049 2.92278 11.711 0.000867 -6.0e-6 0.001546 -P 11.71685 2.91909 17.54954 -0.001398 0.001575 7.5e-5 -P 17.55554 5.84457 2.92476 0.000244 0.001217 -0.001623 -P 2.92278 0.00049 11.711 -6.0e-6 0.000867 0.001546 -P 0.00374 2.91811 5.85756 -0.000242 7.0e-5 -0.001204 -P 2.91909 11.71685 17.54954 0.001575 -0.001398 7.5e-5 -P 5.84457 17.55554 2.92476 0.001217 0.000244 -0.001623 -P 2.91811 0.00374 5.85756 7.0e-5 -0.000242 -0.001204 -P 5.84785 2.92977 0.01657 0.002576 0.002571 0.000109 -P 2.92977 5.84785 0.01657 0.002571 0.002576 0.000109 -P 0.0 0.0 8.78308 0.0 -0.0 0.000842 -P 0.0 8.78064 17.53618 0.0 -0.0 -0.000412 -P 8.78064 0.0 17.53618 0.0 -0.0 -0.000412 -P 0.0 0.0 14.63536 0.0 -0.0 0.001719 -P 17.55888 14.63773 0.00269 -0.000456 -0.000787 0.000315 -P 14.63773 17.55888 0.00269 -0.000787 -0.000456 0.000315 -P 0.0 0.0 2.92971 0.0 -0.0 -0.000516 -P 0.0024 2.92355 0.00269 0.000456 0.000787 0.000315 -P 2.92355 0.0024 0.00269 0.000787 0.000456 0.000315 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1044.74618187 stress="-4.96 -0.17029 0.0 -0.17029 -4.96 0.0 0.0 0.0 -5.18066" pbc="T T T" -In 8.78064 8.78064 9.06247 -0.0 0.0 0.015414 -In 10.42817 10.42817 10.36921 -0.007201 -0.007201 0.006411 -In 10.54477 7.0165 7.09407 0.00242 -0.00242 -0.000377 -In 7.0165 10.54477 7.09407 -0.00242 0.00242 -0.000377 -In 7.1331 7.1331 10.36921 0.007201 0.007201 0.006411 -In 13.20456 10.22963 7.31628 0.005255 0.002925 0.00153 -In 13.2047 7.35578 10.28878 0.001053 -0.009065 -0.005466 -In 10.22963 13.20456 7.31628 0.002925 0.005255 0.00153 -In 10.23685 7.32443 13.1776 0.000374 -0.000374 0.003862 -In 7.35578 13.2047 10.28878 -0.009065 0.001053 -0.005466 -In 7.32443 10.23685 13.1776 -0.000374 0.000374 0.003862 -In 10.18681 10.18681 4.48999 -0.002346 -0.002346 0.006923 -In 10.2055 4.35657 10.28878 0.009065 -0.001053 -0.005466 -In 4.35657 10.2055 10.28878 -0.001053 0.009065 -0.005466 -In 7.37446 7.37446 4.48999 0.002346 0.002346 0.006923 -In 7.33165 4.35671 7.31628 -0.002925 -0.005255 0.00153 -In 4.35671 7.33165 7.31628 -0.005255 -0.002925 0.00153 -In 13.21254 13.21254 10.24084 0.007461 0.007461 0.005501 -In 13.21225 10.26028 13.22545 0.005455 0.004538 0.004888 -In 10.26028 13.21225 13.22545 0.004538 0.005455 0.004888 -In 13.29279 7.28395 4.29483 0.008796 -0.012003 -0.006673 -In 13.20388 4.3574 7.32467 -0.001682 0.001682 -0.003921 -In 7.28395 13.29279 4.29483 -0.012003 0.008796 -0.006673 -In 4.3574 13.20388 7.32467 0.001682 -0.001682 -0.003921 -In 7.301 4.34902 13.22545 -0.004538 -0.005455 0.004888 -In 4.34902 7.301 13.22545 -0.005455 -0.004538 0.004888 -In 10.27732 4.26849 4.29483 0.012003 -0.008796 -0.006673 -In 4.26849 10.27732 4.29483 -0.008796 0.012003 -0.006673 -In 4.34873 4.34873 10.24084 -0.007461 -0.007461 0.005501 -In 16.10697 10.25211 10.26202 -0.000161 -0.000522 0.000954 -In 10.25211 16.10697 10.26202 -0.000522 -0.000161 0.000954 -In 10.2458 10.2458 16.11132 9.4e-5 9.4e-5 0.001307 -In 16.10616 7.3114 7.31807 0.000771 -0.000271 0.000697 -In 13.16093 13.16093 4.38535 -0.000333 -0.000333 -0.000719 -In 13.16929 4.39198 13.18441 -0.000397 0.000397 0.000551 -In 7.3114 16.10616 7.31807 -0.000271 0.000771 0.000697 -In 7.31548 7.31548 16.11132 -9.4e-5 -9.4e-5 0.001307 -In 4.39198 13.16929 13.18441 0.000397 -0.000397 0.000551 -In 10.25013 7.31115 1.4714 0.002541 -0.002541 -0.00247 -In 7.31115 10.25013 1.4714 -0.002541 0.002541 -0.00247 -In 10.24988 1.45512 7.31807 0.000271 -0.000771 0.000697 -In 7.30916 1.4543 10.26202 0.000522 0.000161 0.000954 -In 1.45512 10.24988 7.31807 -0.000771 0.000271 0.000697 -In 1.4543 7.30916 10.26202 0.000161 0.000522 0.000954 -In 4.40034 4.40034 4.38535 0.000333 0.000333 -0.000719 -In 16.10015 13.17261 7.31445 0.002071 -0.000496 0.000467 -In 13.17261 16.10015 7.31445 -0.000496 0.002071 0.000467 -In 16.10803 7.31499 13.19142 -0.001534 -0.001046 -0.002225 -In 13.17051 7.31752 16.10703 -0.003122 -0.002426 -0.002611 -In 7.31499 16.10803 13.19142 -0.001046 -0.001534 -0.002225 -In 7.31752 13.17051 16.10703 -0.002426 -0.003122 -0.002611 -In 16.10748 10.24803 4.38359 0.000809 -0.000949 -0.001377 -In 16.10271 4.39172 10.25366 -0.000391 -0.000513 0.002352 -In 10.24803 16.10748 4.38359 -0.000949 0.000809 -0.001377 -In 10.24375 4.39076 16.10703 0.002426 0.003122 -0.002611 -In 4.39172 16.10271 10.25366 -0.000513 -0.000391 0.002352 -In 4.39076 10.24375 16.10703 0.003122 0.002426 -0.002611 -In 13.15336 10.25959 1.47968 -0.002167 -0.001104 0.003305 -In 10.25959 13.15336 1.47968 -0.001104 -0.002167 0.003305 -In 13.16955 1.45857 10.25366 0.000513 0.000391 0.002352 -In 10.24628 1.45325 13.19142 0.001046 0.001534 -0.002225 -In 1.45857 13.16955 10.25366 0.000391 0.000513 0.002352 -In 1.45325 10.24628 13.19142 0.001534 0.001046 -0.002225 -In 7.30168 4.40791 1.47968 0.001104 0.002167 0.003305 -In 7.31325 1.4538 4.38359 0.000949 -0.000809 -0.001377 -In 4.40791 7.30168 1.47968 0.002167 0.001104 0.003305 -In 4.38866 1.46113 7.31445 0.000496 -0.002071 0.000467 -In 1.4538 7.31325 4.38359 -0.000809 0.000949 -0.001377 -In 1.46113 4.38866 7.31445 -0.002071 0.000496 0.000467 -In 16.09874 13.17906 13.17419 -0.001179 -0.001612 0.001196 -In 13.17906 16.09874 13.17419 -0.001612 -0.001179 0.001196 -In 13.18229 13.18229 16.1149 -0.00366 -0.00366 -0.001216 -In 16.10894 4.3695 4.38883 0.000316 0.00105 -0.001981 -In 4.3695 16.10894 4.38883 0.00105 0.000316 -0.001981 -In 4.37899 4.37899 16.1149 0.00366 0.00366 -0.001216 -In 13.18286 4.37842 1.44601 -0.000545 0.000545 0.00022 -In 13.19177 1.45234 4.38883 -0.00105 -0.000316 -0.001981 -In 4.37842 13.18286 1.44601 0.000545 -0.000545 0.00022 -In 1.45234 13.19177 4.38883 -0.000316 -0.00105 -0.001981 -In 4.38222 1.46254 13.17419 0.001612 0.001179 0.001196 -In 1.46254 4.38222 13.17419 0.001179 0.001612 0.001196 -In 16.10796 16.10796 10.24766 0.002637 0.002637 0.005572 -In 16.09353 10.2551 16.11152 0.0002 -0.000349 0.000119 -In 10.2551 16.09353 16.11152 -0.000349 0.0002 0.000119 -In 16.12652 7.30465 1.42766 -0.000318 -0.000739 -0.001587 -In 16.10485 1.45643 7.31849 -0.000416 0.000416 -0.00032 -In 7.30465 16.12652 1.42766 -0.000739 -0.000318 -0.001587 -In 1.45643 16.10485 7.31849 0.000416 -0.000416 -0.00032 -In 7.30618 1.46775 16.11152 0.000349 -0.0002 0.000119 -In 1.46775 7.30618 16.11152 -0.0002 0.000349 0.000119 -In 10.25663 1.43475 1.42766 0.000739 0.000318 -0.001587 -In 1.43475 10.25663 1.42766 0.000318 0.000739 -0.001587 -In 1.45332 1.45332 10.24766 -0.002637 -0.002637 0.005572 -In 16.09796 16.09796 4.3914 -0.000271 -0.000271 -0.000962 -In 16.1042 4.38098 16.09421 -0.00027 0.001414 0.001472 -In 16.097 13.1783 1.47083 -0.000865 -0.002131 -0.001891 -In 4.38098 16.1042 16.09421 0.001414 -0.00027 0.001472 -In 13.1783 16.097 1.47083 -0.002131 -0.000865 -0.001891 -In 16.09939 1.46189 13.1722 0.000137 -0.000137 0.001361 -In 13.1803 1.45707 16.09421 -0.001414 0.00027 0.001472 -In 1.46189 16.09939 13.1722 -0.000137 0.000137 0.001361 -In 1.45707 13.1803 16.09421 0.00027 -0.001414 0.001472 -In 4.38298 1.46427 1.47083 0.002131 0.000865 -0.001891 -In 1.46427 4.38298 1.47083 0.000865 0.002131 -0.001891 -In 1.46332 1.46332 4.3914 0.000271 0.000271 -0.000962 -In 16.1 16.1 16.09988 -0.000729 -0.000729 0.000499 -In 16.1018 1.45947 1.46297 -0.000236 0.000236 -0.000677 -In 1.45947 16.1018 1.46297 0.000236 -0.000236 -0.000677 -In 1.46128 1.46128 16.09988 0.000729 0.000729 0.000499 -P 8.78064 8.78064 6.6531 0.0 0.0 -0.003232 -P 11.77907 11.77907 8.74427 -0.001405 -0.001405 -0.003977 -P 11.75747 8.80274 11.77552 0.001095 -3.3e-5 -0.004931 -P 8.80274 11.75747 11.77552 -3.3e-5 0.001095 -0.004931 -P 11.87781 8.7304 5.76576 -0.001258 0.005188 -0.001579 -P 11.76669 5.79458 8.87612 -0.010166 0.010166 -0.021058 -P 8.7304 11.87781 5.76576 0.005188 -0.001258 -0.001579 -P 8.75854 5.80381 11.77552 3.3e-5 -0.001095 -0.004931 -P 5.79458 11.76669 8.87612 0.010166 -0.010166 -0.021058 -P 5.80381 8.75854 11.77552 -0.001095 3.3e-5 -0.004931 -P 8.83087 5.68347 5.76576 -0.005188 0.001258 -0.001579 -P 5.68347 8.83087 5.76576 0.001258 -0.005188 -0.001579 -P 5.7822 5.7822 8.74427 0.001405 0.001405 -0.003977 -P 14.65733 8.78115 8.79399 0.002486 -0.001193 -0.000411 -P 8.78115 14.65733 8.79399 -0.001193 0.002486 -0.000411 -P 8.78064 8.78064 14.64719 0.0 0.0 0.005998 -P 8.78064 8.78064 2.9178 0.0 0.0 0.004991 -P 8.78012 2.90395 8.79399 0.001193 -0.002486 -0.000411 -P 2.90395 8.78012 8.79399 -0.002486 0.001193 -0.000411 -P 14.63579 11.71665 11.71421 0.000819 0.000336 0.00043 -P 11.71665 14.63579 11.71421 0.000336 0.000819 0.00043 -P 11.71705 11.71705 14.66028 -0.001212 -0.001212 -0.00012 -P 14.64382 11.71023 5.84689 0.001415 0.001739 -0.000736 -P 11.71023 14.64382 5.84689 0.001739 0.001415 -0.000736 -P 14.64411 5.85116 11.72727 0.00163 -0.001769 -0.001092 -P 11.70312 5.85816 14.63932 0.000237 -0.000237 0.002889 -P 5.85116 14.64411 11.72727 -0.001769 0.00163 -0.001092 -P 5.85816 11.70312 14.63932 -0.000237 0.000237 0.002889 -P 14.65654 5.83118 5.85751 0.002 -0.000164 -0.000918 -P 11.67378 11.67378 2.97821 -0.003092 -0.003092 0.003686 -P 11.71012 2.91716 11.72727 0.001769 -0.00163 -0.001092 -P 5.83118 14.65654 5.85751 -0.000164 0.002 -0.000918 -P 5.84423 5.84423 14.66028 0.001212 0.001212 -0.00012 -P 2.91716 11.71012 11.72727 -0.00163 0.001769 -0.001092 -P 11.72868 5.83259 2.91269 -0.00181 0.00181 0.002471 -P 11.7301 2.90473 5.85751 0.000164 -0.002 -0.000918 -P 5.83259 11.72868 2.91269 0.00181 -0.00181 0.002471 -P 2.90473 11.7301 5.85751 -0.002 0.000164 -0.000918 -P 5.84463 2.92549 11.71421 -0.000336 -0.000819 0.00043 -P 2.92549 5.84463 11.71421 -0.000819 -0.000336 0.00043 -P 5.88749 5.88749 2.97821 0.003092 0.003092 0.003686 -P 5.85105 2.91745 5.84689 -0.001739 -0.001415 -0.000736 -P 2.91745 5.85105 5.84689 -0.001415 -0.001739 -0.000736 -P 14.66118 14.66118 8.77238 0.003773 0.003773 -0.00424 -P 14.65445 8.7748 14.66258 0.00326 -0.002687 0.004275 -P 8.7748 14.65445 14.66258 -0.002687 0.00326 0.004275 -P 14.69412 8.79591 2.86356 -0.000732 0.000278 0.001492 -P 14.65191 2.90936 8.79817 0.00099 -0.00099 -0.000241 -P 8.79591 14.69412 2.86356 0.000278 -0.000732 0.001492 -P 8.78648 2.90682 14.66258 0.002687 -0.00326 0.004275 -P 2.90936 14.65191 8.79817 -0.00099 0.00099 -0.000241 -P 2.90682 8.78648 14.66258 -0.00326 0.002687 0.004275 -P 8.76537 2.86716 2.86356 -0.000278 0.000732 0.001492 -P 2.86716 8.76537 2.86356 0.000732 -0.000278 0.001492 -P 2.9001 2.9001 8.77238 -0.003773 -0.003773 -0.00424 -P 17.55887 11.71147 8.78607 -0.000656 0.000819 0.000875 -P 0.0 8.78064 11.72323 -0.0 0.0 0.000746 -P 11.71147 17.55887 8.78607 0.000819 -0.000656 0.000875 -P 8.78064 0.0 11.72323 0.0 0.0 0.000746 -P 11.71015 8.78046 0.00973 -0.000163 -9.7e-5 0.001235 -P 8.78046 11.71015 0.00973 -9.7e-5 -0.000163 0.001235 -P 0.0 8.78064 5.85321 0.0 0.0 -5.9e-5 -P 0.0024 5.8498 8.78607 0.000656 -0.000819 0.000875 -P 8.78064 0.0 5.85321 0.0 0.0 -5.9e-5 -P 5.8498 0.0024 8.78607 -0.000819 0.000656 0.000875 -P 8.78081 5.85112 0.00973 9.7e-5 0.000163 0.001235 -P 5.85112 8.78081 0.00973 0.000163 9.7e-5 0.001235 -P 14.6377 14.6377 14.63892 -0.001483 -0.001483 0.001858 -P 14.63266 14.63266 2.9364 -0.000969 -0.000969 -0.000966 -P 14.63819 2.92308 14.6331 7.5e-5 -7.5e-5 0.002352 -P 2.92308 14.63819 14.6331 -7.5e-5 7.5e-5 0.002352 -P 14.63924 2.92204 2.92217 -3.4e-5 3.4e-5 -0.000283 -P 2.92204 14.63924 2.92217 3.4e-5 -3.4e-5 -0.000283 -P 2.92358 2.92358 14.63892 0.001483 0.001483 0.001858 -P 2.92861 2.92861 2.9364 0.000969 0.000969 -0.000966 -P 17.56073 14.63841 11.7112 -0.000998 0.001215 3.8e-5 -P 17.55074 11.7158 14.64179 -5.8e-5 -0.001587 0.001585 -P 14.63841 17.56073 11.7112 0.001215 -0.000998 3.8e-5 -P 14.63129 11.71329 0.01654 -0.001956 -0.003252 0.000718 -P 11.7158 17.55074 14.64179 -0.001587 -5.8e-5 0.001585 -P 11.71329 14.63129 0.01654 -0.003252 -0.001956 0.000718 -P 17.55759 14.6431 5.85743 -0.000409 0.000833 -0.000478 -P 14.6431 17.55759 5.85743 0.000833 -0.000409 -0.000478 -P 0.01053 5.84548 14.64179 5.8e-5 0.001587 0.001585 -P 14.64202 5.84446 17.54954 -0.000652 0.002204 -8.0e-6 -P 0.00571 11.71667 2.9247 -0.000172 -0.001754 -0.002414 -P 5.84548 0.01053 14.64179 0.001587 5.8e-5 0.001585 -P 5.84446 14.64202 17.54954 0.002204 -0.000652 -8.0e-6 -P 11.71667 0.00571 2.9247 -0.001754 -0.000172 -0.002414 -P 0.00054 2.92286 11.7112 0.000998 -0.001215 3.8e-5 -P 11.71682 2.91926 17.54954 -0.002204 0.000652 -8.0e-6 -P 17.55557 5.84461 2.9247 0.000172 0.001754 -0.002414 -P 2.92286 0.00054 11.7112 -0.001215 0.000998 3.8e-5 -P 0.00368 2.91817 5.85743 0.000409 -0.000833 -0.000478 -P 2.91926 11.71682 17.54954 0.000652 -0.002204 -8.0e-6 -P 5.84461 17.55557 2.9247 0.001754 0.000172 -0.002414 -P 2.91817 0.00368 5.85743 -0.000833 0.000409 -0.000478 -P 5.84798 2.92998 0.01654 0.003252 0.001956 0.000718 -P 2.92998 5.84798 0.01654 0.001956 0.003252 0.000718 -P 0.0 0.0 8.7832 -0.0 0.0 -0.000154 -P 0.0 8.78064 17.53612 -0.0 0.0 -0.000115 -P 8.78064 0.0 17.53612 0.0 0.0 -0.000115 -P 0.0 0.0 14.6355 0.0 0.0 0.001323 -P 17.55885 14.63771 0.00271 -0.000491 -0.001222 0.000342 -P 14.63771 17.55885 0.00271 -0.001222 -0.000491 0.000342 -P 0.0 0.0 2.92962 -0.0 0.0 0.000322 -P 0.00243 2.92357 0.00271 0.000491 0.001222 0.000342 -P 2.92357 0.00243 0.00271 0.001222 0.000491 0.000342 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.28939248 stress="-5.79944 0.83613 0.0 0.83613 -5.79944 0.0 0.0 0.0 -5.5993" pbc="T T T" -In 9.81638 9.81638 7.96695 0.013605 0.013605 -0.012821 -In 7.74489 7.74489 7.96695 -0.013605 -0.013605 -0.012821 -In 11.84954 11.84954 8.91088 -0.011991 -0.011991 -0.033393 -In 11.74264 8.77232 11.74733 0.009129 -0.011313 0.015351 -In 8.77232 11.74264 11.74733 -0.011313 0.009129 0.015351 -In 11.7984 8.78694 5.76521 -0.001997 0.009355 0.017153 -In 11.71714 5.84414 8.80566 0.005766 -0.005766 -0.009332 -In 8.78694 11.7984 5.76521 0.009355 -0.001997 0.017153 -In 8.78896 5.81863 11.74733 0.011313 -0.009129 0.015351 -In 5.84414 11.71714 8.80566 -0.005766 0.005766 -0.009332 -In 5.81863 8.78896 11.74733 -0.009129 0.011313 0.015351 -In 8.77433 5.76287 5.76521 -0.009355 0.001997 0.017153 -In 5.76287 8.77433 5.76521 0.001997 -0.009355 0.017153 -In 5.71173 5.71173 8.91088 0.011991 0.011991 -0.033393 -In 14.64045 8.78967 8.77354 0.003721 -0.00282 0.005004 -In 8.78967 14.64045 8.77354 -0.00282 0.003721 0.005004 -In 8.78064 8.78064 14.63041 0.0 -0.0 -0.001535 -In 8.78064 8.78064 2.90221 0.0 -0.0 -0.006115 -In 8.7716 2.92082 8.77354 0.00282 -0.003721 0.005004 -In 2.92082 8.7716 8.77354 -0.003721 0.00282 0.005004 -In 14.6702 11.70431 11.74537 0.002276 -0.004569 -0.001148 -In 11.70431 14.6702 11.74537 -0.004569 0.002276 -0.001148 -In 11.71223 11.71223 14.63749 -0.003217 -0.003217 0.000573 -In 14.64334 11.71427 5.85691 0.000867 -0.00275 -0.002997 -In 11.71427 14.64334 5.85691 -0.00275 0.000867 -0.002997 -In 14.63555 5.85343 11.71093 -0.002147 -0.000232 0.000486 -In 11.71227 5.84901 14.64284 7.2e-5 -7.2e-5 -0.004317 -In 5.85343 14.63555 11.71093 -0.000232 -0.002147 0.000486 -In 5.84901 11.71227 14.64284 -7.2e-5 7.2e-5 -0.004317 -In 14.64577 5.84643 5.85593 -0.00286 0.002023 0.001871 -In 11.71625 11.71625 2.90134 0.000908 0.000908 0.000373 -In 11.70784 2.92573 11.71093 0.000232 0.002147 0.000486 -In 5.84643 14.64577 5.85593 0.002023 -0.00286 0.001871 -In 5.84904 5.84904 14.63749 0.003217 0.003217 0.000573 -In 2.92573 11.70784 11.71093 0.002147 0.000232 0.000486 -In 11.71343 5.84784 2.90219 -0.001167 0.001167 0.002404 -In 11.71485 2.9155 5.85593 -0.002023 0.00286 0.001871 -In 5.84784 11.71343 2.90219 0.001167 -0.001167 0.002404 -In 2.9155 11.71485 5.85593 0.00286 -0.002023 0.001871 -In 5.85697 2.89108 11.74537 0.004569 -0.002276 -0.001148 -In 2.89108 5.85697 11.74537 -0.002276 0.004569 -0.001148 -In 5.84503 5.84503 2.90134 -0.000908 -0.000908 0.000373 -In 5.84701 2.91794 5.85691 0.00275 -0.000867 -0.002997 -In 2.91794 5.84701 5.85691 -0.000867 0.00275 -0.002997 -In 14.68617 14.68617 8.77099 0.003908 0.003908 -0.012735 -In 14.65118 8.78178 14.65073 0.000129 -0.007326 -0.001124 -In 8.78178 14.65118 14.65073 -0.007326 0.000129 -0.001124 -In 14.66935 8.78779 2.88924 -0.000722 0.008447 0.000151 -In 14.6366 2.92467 8.77609 -0.001678 0.001678 0.002348 -In 8.78779 14.66935 2.88924 0.008447 -0.000722 0.000151 -In 8.7795 2.91009 14.65073 0.007326 -0.000129 -0.001124 -In 2.92467 14.6366 8.77609 0.001678 -0.001678 0.002348 -In 2.91009 8.7795 14.65073 -0.000129 0.007326 -0.001124 -In 8.77348 2.89192 2.88924 -0.008447 0.000722 0.000151 -In 2.89192 8.77348 2.88924 0.000722 -0.008447 0.000151 -In 2.87511 2.87511 8.77099 -0.003908 -0.003908 -0.012735 -In 0.00222 11.71091 8.78592 0.000499 -0.00277 -0.002832 -In 0.0 8.78064 11.71424 0.0 -0.0 -0.0009 -In 11.71091 0.00222 8.78592 -0.00277 0.000499 -0.002832 -In 8.78064 0.0 11.71424 0.0 -0.0 -0.0009 -In 11.71285 8.78275 17.55486 -0.002948 0.000449 0.00147 -In 8.78275 11.71285 17.55486 0.000449 -0.002948 0.00147 -In 0.0 8.78064 5.84924 0.0 -0.0 0.003332 -In 17.55906 5.85036 8.78592 -0.000499 0.00277 -0.002832 -In 8.78064 0.0 5.84924 0.0 -0.0 0.003332 -In 5.85036 17.55906 8.78592 0.00277 -0.000499 -0.002832 -In 8.77852 5.84842 17.55486 -0.000449 0.002948 0.00147 -In 5.84842 8.77852 17.55486 0.002948 -0.000449 0.00147 -In 14.64085 14.64085 14.64061 -0.000814 -0.000814 0.000761 -In 14.63386 14.63386 2.92953 0.000785 0.000785 -0.00091 -In 14.63357 2.92771 14.63738 -0.001777 0.001777 -0.001079 -In 2.92771 14.63357 14.63738 0.001777 -0.001777 -0.001079 -In 14.63634 2.92493 2.92742 0.000801 -0.000801 -0.000349 -In 2.92493 14.63634 2.92742 -0.000801 0.000801 -0.000349 -In 2.92042 2.92042 14.64061 0.000814 0.000814 0.000761 -In 2.92742 2.92742 2.92953 -0.000785 -0.000785 -0.00091 -In 0.00941 14.63607 11.71264 0.001118 -0.001196 -0.00134 -In 0.01442 11.71105 14.64506 -0.000823 -0.003194 -0.001614 -In 14.63607 0.00941 11.71264 -0.001196 0.001118 -0.00134 -In 14.64256 11.7155 17.55522 -0.000416 -0.000483 0.003065 -In 11.71105 0.01442 14.64506 -0.003194 -0.000823 -0.001614 -In 11.7155 14.64256 17.55522 -0.000483 -0.000416 0.003065 -In 0.0028 14.64011 5.84994 -0.002408 -0.000295 0.00093 -In 14.64011 0.0028 5.84994 -0.000295 -0.002408 0.00093 -In 17.54685 5.85023 14.64506 0.000823 0.003194 -0.001614 -In 14.63562 5.85148 0.00042 -0.000676 0.002102 -3.2e-5 -In 17.55962 11.71295 2.92651 -0.001593 -0.000974 0.000169 -In 5.85023 17.54685 14.64506 0.003194 0.000823 -0.001614 -In 5.85148 14.63562 0.00042 0.002102 -0.000676 -3.2e-5 -In 11.71295 17.55962 2.92651 -0.000974 -0.001593 0.000169 -In 17.55186 2.9252 11.71264 -0.001118 0.001196 -0.00134 -In 11.7098 2.92565 0.00042 -0.002102 0.000676 -3.2e-5 -In 0.00166 5.84833 2.92651 0.001593 0.000974 0.000169 -In 2.9252 17.55186 11.71264 0.001196 -0.001118 -0.00134 -In 17.55848 2.92117 5.84994 0.002408 0.000295 0.00093 -In 2.92565 11.7098 0.00042 0.000676 -0.002102 -3.2e-5 -In 5.84833 0.00166 2.92651 0.000974 0.001593 0.000169 -In 2.92117 17.55848 5.84994 0.000295 0.002408 0.00093 -In 5.84577 2.91872 17.55522 0.000483 0.000416 0.003065 -In 2.91872 5.84577 17.55522 0.000416 0.000483 0.003065 -In 0.0 0.0 8.77929 0.0 -0.0 -0.012277 -In 0.0 8.78064 17.55099 0.0 -0.0 0.001276 -In 8.78064 0.0 17.55099 0.0 -0.0 0.001276 -In 0.0 0.0 14.6384 0.0 -0.0 -0.000465 -In 0.00131 14.63696 0.00419 0.000277 -5.1e-5 -0.000364 -In 14.63696 0.00131 0.00419 -5.1e-5 0.000277 -0.000364 -In 0.0 0.0 2.92812 0.0 -0.0 -0.000946 -In 17.55996 2.92432 0.00419 -0.000277 5.1e-5 -0.000364 -In 2.92432 17.55996 0.00419 5.1e-5 -0.000277 -0.000364 -P 10.35468 10.35468 10.38575 0.036271 0.036271 -0.020808 -P 10.33096 7.23031 7.19512 -0.034776 0.034776 0.001484 -P 7.23031 10.33096 7.19512 0.034776 -0.034776 0.001484 -P 7.2066 7.2066 10.38575 -0.036271 -0.036271 -0.020808 -P 13.17054 10.27866 7.34324 -0.018194 -0.001409 0.001561 -P 13.18005 7.3244 10.24722 -0.002435 0.002342 -0.000506 -P 10.27866 13.17054 7.34324 -0.001409 -0.018194 0.001561 -P 10.25179 7.30949 13.18057 -0.003391 0.003391 -0.003065 -P 7.3244 13.18005 10.24722 0.002342 -0.002435 -0.000506 -P 7.30949 10.25179 13.18057 0.003391 -0.003391 -0.003065 -P 10.25094 10.25094 4.35707 -0.001861 -0.001861 0.00656 -P 10.23688 4.38123 10.24722 -0.002342 0.002435 -0.000506 -P 4.38123 10.23688 10.24722 0.002435 -0.002342 -0.000506 -P 7.31034 7.31034 4.35707 0.001861 0.001861 0.00656 -P 7.28261 4.39074 7.34324 0.001409 0.018194 0.001561 -P 4.39074 7.28261 7.34324 0.018194 0.001409 0.001561 -P 13.2877 13.2877 10.33088 -0.006171 -0.006171 0.009253 -P 13.19704 10.24726 13.19904 -0.000738 0.008635 -0.002911 -P 10.24726 13.19704 13.19904 0.008635 -0.000738 -0.002911 -P 13.23018 7.29419 4.3299 -0.010694 0.003044 0.006655 -P 13.17119 4.39008 7.31659 -0.001686 0.001686 -0.005328 -P 7.29419 13.23018 4.3299 0.003044 -0.010694 0.006655 -P 4.39008 13.17119 7.31659 0.001686 -0.001686 -0.005328 -P 7.31402 4.36423 13.19904 -0.008635 0.000738 -0.002911 -P 4.36423 7.31402 13.19904 0.000738 -0.008635 -0.002911 -P 10.26708 4.33109 4.3299 -0.003044 0.010694 0.006655 -P 4.33109 10.26708 4.3299 0.010694 -0.003044 0.006655 -P 4.27357 4.27357 10.33088 0.006171 0.006171 0.009253 -P 16.10151 10.24569 10.24915 -0.001385 0.001656 0.000734 -P 10.24569 16.10151 10.24915 0.001656 -0.001385 0.000734 -P 10.24523 10.24523 16.09483 -0.000191 -0.000191 -0.002445 -P 16.1012 7.31706 7.31773 -0.001076 0.001439 -0.000829 -P 13.17028 13.17028 4.39035 -0.002364 -0.002364 0.001152 -P 13.17155 4.38972 13.17241 -3.9e-5 3.9e-5 -0.000281 -P 7.31706 16.1012 7.31773 0.001439 -0.001076 -0.000829 -P 7.31605 7.31605 16.09483 0.000191 0.000191 -0.002445 -P 4.38972 13.17155 13.17241 3.9e-5 -3.9e-5 -0.000281 -P 10.24729 7.31399 1.45105 5.5e-5 -5.5e-5 -0.000296 -P 7.31399 10.24729 1.45105 -5.5e-5 5.5e-5 -0.000296 -P 10.24422 1.46007 7.31773 -0.001439 0.001076 -0.000829 -P 7.31558 1.45976 10.24915 -0.001656 0.001385 0.000734 -P 1.46007 10.24422 7.31773 0.001076 -0.001439 -0.000829 -P 1.45976 7.31558 10.24915 0.001385 -0.001656 0.000734 -P 4.391 4.391 4.39035 0.002364 0.002364 0.001152 -P 16.1079 13.17842 7.31776 -0.002279 0.000521 0.00248 -P 13.17842 16.1079 7.31776 0.000521 -0.002279 0.00248 -P 16.09752 7.31613 13.17483 -0.000896 0.000525 -0.000352 -P 13.1774 7.31559 16.10003 0.000739 0.000472 -0.001865 -P 7.31613 16.09752 13.17483 0.000525 -0.000896 -0.000352 -P 7.31559 13.1774 16.10003 0.000472 0.000739 -0.001865 -P 16.09979 10.24711 4.38743 -0.002389 -0.000292 0.000163 -P 16.09416 4.38801 10.24552 -0.000129 -0.000383 -0.000257 -P 10.24711 16.09979 4.38743 -0.000292 -0.002389 0.000163 -P 10.24569 4.38388 16.10003 -0.000472 -0.000739 -0.001865 -P 4.38801 16.09416 10.24552 -0.000383 -0.000129 -0.000257 -P 4.38388 10.24569 16.10003 -0.000739 -0.000472 -0.001865 -P 13.18201 10.24739 1.44973 -0.000471 -0.001054 0.001696 -P 10.24739 13.18201 1.44973 -0.001054 -0.000471 0.001696 -P 13.17326 1.46712 10.24552 0.000383 0.000129 -0.000257 -P 10.24515 1.46376 13.17483 -0.000525 0.000896 -0.000352 -P 1.46712 13.17326 10.24552 0.000129 0.000383 -0.000257 -P 1.46376 10.24515 13.17483 0.000896 -0.000525 -0.000352 -P 7.31389 4.37926 1.44973 0.001054 0.000471 0.001696 -P 7.31416 1.46148 4.38743 0.000292 0.002389 0.000163 -P 4.37926 7.31389 1.44973 0.000471 0.001054 0.001696 -P 4.38286 1.45338 7.31776 -0.000521 0.002279 0.00248 -P 1.46148 7.31416 4.38743 0.002389 0.000292 0.000163 -P 1.45338 4.38286 7.31776 0.002279 -0.000521 0.00248 -P 16.12025 13.1814 13.19226 0.000783 0.002914 0.000561 -P 13.1814 16.12025 13.19226 0.002914 0.000783 0.000561 -P 13.17654 13.17654 16.09705 0.001989 0.001989 -0.000311 -P 16.10085 4.38492 4.38851 -0.000357 8.9e-5 -0.001488 -P 4.38492 16.10085 4.38851 8.9e-5 -0.000357 -0.001488 -P 4.38474 4.38474 16.09705 -0.001989 -0.001989 -0.000311 -P 13.17855 4.38272 1.45752 0.001325 -0.001325 -0.000227 -P 13.17635 1.46042 4.38851 -8.9e-5 0.000357 -0.001488 -P 4.38272 13.17855 1.45752 -0.001325 0.001325 -0.000227 -P 1.46042 13.17635 4.38851 0.000357 -8.9e-5 -0.001488 -P 4.37988 1.44102 13.19226 -0.002914 -0.000783 0.000561 -P 1.44102 4.37988 13.19226 -0.000783 -0.002914 0.000561 -P 16.12074 16.12074 10.26098 -0.003107 -0.003107 0.004547 -P 16.10781 10.25067 16.10108 0.000676 0.002734 -0.000133 -P 10.25067 16.10781 16.10108 0.002734 0.000676 -0.000133 -P 16.11636 7.30856 1.44745 -0.001352 -0.001882 0.000588 -P 16.09993 1.46134 7.3164 -0.000256 0.000256 0.000536 -P 7.30856 16.11636 1.44745 -0.001882 -0.001352 0.000588 -P 1.46134 16.09993 7.3164 0.000256 -0.000256 0.000536 -P 7.3106 1.45347 16.10108 -0.002734 -0.000676 -0.000133 -P 1.45347 7.3106 16.10108 -0.000676 -0.002734 -0.000133 -P 10.25271 1.44491 1.44745 0.001882 0.001352 0.000588 -P 1.44491 10.25271 1.44745 0.001352 0.001882 0.000588 -P 1.44054 1.44054 10.26098 0.003107 0.003107 0.004547 -P 16.09816 16.09816 4.38909 5.4e-5 5.4e-5 0.000529 -P 16.09304 4.38493 16.10521 0.000465 -0.002207 0.000786 -P 16.09802 13.17557 1.46509 -0.000141 0.000262 -0.000528 -P 4.38493 16.09304 16.10521 -0.002207 0.000465 0.000786 -P 13.17557 16.09802 1.46509 0.000262 -0.000141 -0.000528 -P 16.09658 1.46469 13.17958 0.000997 -0.000997 0.002174 -P 13.17635 1.46823 16.10521 0.002207 -0.000465 0.000786 -P 1.46469 16.09658 13.17958 -0.000997 0.000997 0.002174 -P 1.46823 13.17635 16.10521 -0.000465 0.002207 0.000786 -P 4.3857 1.46326 1.46509 -0.000262 0.000141 -0.000528 -P 1.46326 4.3857 1.46509 0.000141 -0.000262 -0.000528 -P 1.46312 1.46312 4.38909 -5.4e-5 -5.4e-5 0.000529 -P 16.10123 16.10123 16.10461 0.000809 0.000809 0.000544 -P 16.09879 1.46249 1.46695 0.000197 -0.000197 0.000313 -P 1.46249 16.09879 1.46695 -0.000197 0.000197 0.000313 -P 1.46005 1.46005 16.10461 -0.000809 -0.000809 0.000544 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29027318 stress="-5.79367 0.84547 0.0 0.84547 -5.79367 0.0 0.0 0.0 -5.60105" pbc="T T T" -In 9.81704 9.81704 7.96633 0.007579 0.007579 -0.005481 -In 7.74424 7.74424 7.96633 -0.007579 -0.007579 -0.005481 -In 11.84896 11.84896 8.90927 0.004374 0.004374 -0.020538 -In 11.74308 8.77177 11.74807 0.003776 -0.001237 0.005689 -In 8.77177 11.74308 11.74807 -0.001237 0.003776 0.005689 -In 11.7983 8.7874 5.76604 -0.003194 0.004941 0.009392 -In 11.71742 5.84386 8.80521 -0.002045 0.002045 -0.011931 -In 8.7874 11.7983 5.76604 0.004941 -0.003194 0.009392 -In 8.7895 5.81819 11.74807 0.001237 -0.003776 0.005689 -In 5.84386 11.71742 8.80521 0.002045 -0.002045 -0.011931 -In 5.81819 8.7895 11.74807 -0.003776 0.001237 0.005689 -In 8.77388 5.76297 5.76604 -0.004941 0.003194 0.009392 -In 5.76297 8.77388 5.76604 0.003194 -0.004941 0.009392 -In 5.71231 5.71231 8.90927 -0.004374 -0.004374 -0.020538 -In 14.64063 8.78953 8.77378 0.000447 0.000152 0.003017 -In 8.78953 14.64063 8.77378 0.000152 0.000447 0.003017 -In 8.78064 8.78064 14.63034 0.0 0.0 -0.000186 -In 8.78064 8.78064 2.90192 0.0 0.0 -0.001754 -In 8.77174 2.92064 8.77378 -0.000152 -0.000447 0.003017 -In 2.92064 8.77174 8.77378 -0.000447 -0.000152 0.003017 -In 14.67031 11.70409 11.74532 0.00146 -0.00029 -0.001241 -In 11.70409 14.67031 11.74532 -0.00029 0.00146 -0.001241 -In 11.71208 11.71208 14.63751 -0.000958 -0.000958 0.001225 -In 14.64338 11.71413 5.85676 -0.001721 -0.003164 -4.3e-5 -In 11.71413 14.64338 5.85676 -0.003164 -0.001721 -4.3e-5 -In 14.63545 5.85342 11.71096 -0.001664 0.000169 -0.000889 -In 11.71227 5.84901 14.64263 -0.000222 0.000222 -0.002722 -In 5.85342 14.63545 11.71096 0.000169 -0.001664 -0.000889 -In 5.84901 11.71227 14.64263 0.000222 -0.000222 -0.002722 -In 14.64564 5.84652 5.85602 -0.002293 0.00247 -0.001556 -In 11.71629 11.71629 2.90136 -0.001185 -0.001185 0.002134 -In 11.70785 2.92583 11.71096 -0.000169 0.001664 -0.000889 -In 5.84652 14.64564 5.85602 0.00247 -0.002293 -0.001556 -In 5.8492 5.8492 14.63751 0.000958 0.000958 0.001225 -In 2.92583 11.70785 11.71096 0.001664 -0.000169 -0.000889 -In 11.71338 5.8479 2.90231 -0.000386 0.000386 0.002232 -In 11.71475 2.91564 5.85602 -0.00247 0.002293 -0.001556 -In 5.8479 11.71338 2.90231 0.000386 -0.000386 0.002232 -In 2.91564 11.71475 5.85602 0.002293 -0.00247 -0.001556 -In 5.85719 2.89097 11.74532 0.00029 -0.00146 -0.001241 -In 2.89097 5.85719 11.74532 -0.00146 0.00029 -0.001241 -In 5.84498 5.84498 2.90136 0.001185 0.001185 0.002134 -In 5.84714 2.91789 5.85676 0.003164 0.001721 -4.3e-5 -In 2.91789 5.84714 5.85676 0.001721 0.003164 -4.3e-5 -In 14.68636 14.68636 8.77038 -0.000657 -0.000657 -0.001796 -In 14.65119 8.78142 14.65068 -0.000659 -0.001951 -0.0014 -In 8.78142 14.65119 14.65068 -0.001951 -0.000659 -0.0014 -In 14.66932 8.7882 2.88924 -0.0022 0.002738 0.001619 -In 14.63652 2.92475 8.77621 -0.00157 0.00157 0.001403 -In 8.7882 14.66932 2.88924 0.002738 -0.0022 0.001619 -In 8.77985 2.91009 14.65068 0.001951 0.000659 -0.0014 -In 2.92475 14.63652 8.77621 0.00157 -0.00157 0.001403 -In 2.91009 8.77985 14.65068 0.000659 0.001951 -0.0014 -In 8.77307 2.89196 2.88924 -0.002738 0.0022 0.001619 -In 2.89196 8.77307 2.88924 0.0022 -0.002738 0.001619 -In 2.87492 2.87492 8.77038 0.000657 0.000657 -0.001796 -In 0.00224 11.71078 8.78578 0.000474 -0.001553 -0.001697 -In 0.0 8.78064 11.7142 0.0 0.0 -0.000966 -In 11.71078 0.00224 8.78578 -0.001553 0.000474 -0.001697 -In 8.78064 -0.0 11.7142 0.0 0.0 -0.000966 -In 11.71271 8.78277 17.55493 -0.001615 1.4e-5 0.000589 -In 8.78277 11.71271 17.55493 1.4e-5 -0.001615 0.000589 -In 0.0 8.78064 5.8494 0.0 0.0 0.001347 -In 17.55903 5.8505 8.78578 -0.000474 0.001553 -0.001697 -In 8.78064 -0.0 5.8494 0.0 0.0 0.001347 -In 5.8505 17.55903 8.78578 0.001553 -0.000474 -0.001697 -In 8.7785 5.84857 17.55493 -1.4e-5 0.001615 0.000589 -In 5.84857 8.7785 17.55493 0.001615 -1.4e-5 0.000589 -In 14.64081 14.64081 14.64065 4.5e-5 4.5e-5 0.000515 -In 14.6339 14.6339 2.92949 3.6e-5 3.6e-5 -5.6e-5 -In 14.63348 2.92779 14.63733 -0.000681 0.000681 -0.000188 -In 2.92779 14.63348 14.63733 0.000681 -0.000681 -0.000188 -In 14.63638 2.92489 2.9274 0.00067 -0.00067 -0.000412 -In 2.92489 14.63638 2.9274 -0.00067 0.00067 -0.000412 -In 2.92046 2.92046 14.64065 -4.5e-5 -4.5e-5 0.000515 -In 2.92738 2.92738 2.92949 -3.6e-5 -3.6e-5 -5.6e-5 -In 0.00947 14.63601 11.71258 0.00082 -0.000224 -0.00056 -In 0.01438 11.71089 14.64498 -0.000463 -0.000845 -0.001064 -In 14.63601 0.00947 11.71258 -0.000224 0.00082 -0.00056 -In 14.64254 11.71548 17.55536 -0.000619 -0.000262 0.001743 -In 11.71089 0.01438 14.64498 -0.000845 -0.000463 -0.001064 -In 11.71548 14.64254 17.55536 -0.000262 -0.000619 0.001743 -In 0.00268 14.64009 5.84999 -0.001281 -0.00092 0.000316 -In 14.64009 0.00268 5.84999 -0.00092 -0.001281 0.000316 -In 17.54689 5.85038 14.64498 0.000463 0.000845 -0.001064 -In 14.63559 5.85158 0.00042 -0.000422 0.000503 -0.000392 -In 17.55954 11.7129 2.92652 -0.001038 -0.000377 7.7e-5 -In 5.85038 17.54689 14.64498 0.000845 0.000463 -0.001064 -In 5.85158 14.63559 0.00042 0.000503 -0.000422 -0.000392 -In 11.7129 17.55954 2.92652 -0.000377 -0.001038 7.7e-5 -In 17.55181 2.92526 11.71258 -0.00082 0.000224 -0.00056 -In 11.7097 2.92568 0.00042 -0.000503 0.000422 -0.000392 -In 0.00173 5.84837 2.92652 0.001038 0.000377 7.7e-5 -In 2.92526 17.55181 11.71258 0.000224 -0.00082 -0.00056 -In 17.55859 2.92118 5.84999 0.001281 0.00092 0.000316 -In 2.92568 11.7097 0.00042 0.000422 -0.000503 -0.000392 -In 5.84837 0.00173 2.92652 0.000377 0.001038 7.7e-5 -In 2.92118 17.55859 5.84999 0.00092 0.001281 0.000316 -In 5.84579 2.91874 17.55536 0.000262 0.000619 0.001743 -In 2.91874 5.84579 17.55536 0.000619 0.000262 0.001743 -In 0.0 -0.0 8.7787 0.0 0.0 -0.003741 -In 0.0 8.78064 17.55105 0.0 0.0 0.000822 -In 8.78064 -0.0 17.55105 0.0 0.0 0.000822 -In 0.0 -0.0 14.63838 0.0 0.0 0.000196 -In 0.00133 14.63696 0.00418 0.000147 0.000355 -0.000286 -In 14.63696 0.00133 0.00418 0.000355 0.000147 -0.000286 -In 0.0 -0.0 2.92807 0.0 0.0 -0.000522 -In 17.55995 2.92432 0.00418 -0.000147 -0.000355 -0.000286 -In 2.92432 17.55995 0.00418 -0.000355 -0.000147 -0.000286 -P 10.35643 10.35643 10.38475 0.025526 0.025526 -0.003228 -P 10.32929 7.23199 7.19519 -0.022771 0.022771 0.008646 -P 7.23199 10.32929 7.19519 0.022771 -0.022771 0.008646 -P 7.20485 7.20485 10.38475 -0.025526 -0.025526 -0.003228 -P 13.16966 10.27859 7.34331 -0.004266 -0.002577 0.000314 -P 13.17993 7.32451 10.24719 -0.001576 -0.001086 -0.000831 -P 10.27859 13.16966 7.34331 -0.002577 -0.004266 0.000314 -P 10.25162 7.30965 13.18042 -0.002568 0.002568 -0.000192 -P 7.32451 13.17993 10.24719 -0.001086 -0.001576 -0.000831 -P 7.30965 10.25162 13.18042 0.002568 -0.002568 -0.000192 -P 10.25085 10.25085 4.35738 -0.00056 -0.00056 0.002682 -P 10.23677 4.38134 10.24719 0.001086 0.001576 -0.000831 -P 4.38134 10.23677 10.24719 0.001576 0.001086 -0.000831 -P 7.31043 7.31043 4.35738 0.00056 0.00056 0.002682 -P 7.28268 4.39161 7.34331 0.002577 0.004266 0.000314 -P 4.39161 7.28268 7.34331 0.004266 0.002577 0.000314 -P 13.2874 13.2874 10.33132 -0.006417 -0.006417 -0.00437 -P 13.19701 10.24767 13.1989 0.001591 0.003435 0.00132 -P 10.24767 13.19701 13.1989 0.003435 0.001591 0.00132 -P 13.22967 7.29434 4.33022 -0.007366 0.005604 0.005845 -P 13.17111 4.39016 7.31633 0.000159 -0.000159 -0.00388 -P 7.29434 13.22967 4.33022 0.005604 -0.007366 0.005845 -P 4.39016 13.17111 7.31633 -0.000159 0.000159 -0.00388 -P 7.3136 4.36427 13.1989 -0.003435 -0.001591 0.00132 -P 4.36427 7.3136 13.1989 -0.001591 -0.003435 0.00132 -P 10.26694 4.33161 4.33022 -0.005604 0.007366 0.005845 -P 4.33161 10.26694 4.33022 0.007366 -0.005604 0.005845 -P 4.27387 4.27387 10.33132 0.006417 0.006417 -0.00437 -P 16.10145 10.24577 10.24919 0.000627 0.00051 -0.000107 -P 10.24577 16.10145 10.24919 0.00051 0.000627 -0.000107 -P 10.24522 10.24522 16.09471 -0.000846 -0.000846 -0.001417 -P 16.10115 7.31713 7.31769 -0.001193 0.001118 -0.000546 -P 13.17016 13.17016 4.39041 -0.000648 -0.000648 0.000385 -P 13.17155 4.38972 13.17239 -0.00029 0.00029 -0.000594 -P 7.31713 16.10115 7.31769 0.001118 -0.001193 -0.000546 -P 7.31605 7.31605 16.09471 0.000846 0.000846 -0.001417 -P 4.38972 13.17155 13.17239 0.00029 -0.00029 -0.000594 -P 10.24729 7.31398 1.45104 0.000379 -0.000379 -0.000639 -P 7.31398 10.24729 1.45104 -0.000379 0.000379 -0.000639 -P 10.24415 1.46012 7.31769 -0.001118 0.001193 -0.000546 -P 7.3155 1.45983 10.24919 -0.00051 -0.000627 -0.000107 -P 1.46012 10.24415 7.31769 0.001193 -0.001118 -0.000546 -P 1.45983 7.3155 10.24919 -0.000627 -0.00051 -0.000107 -P 4.39111 4.39111 4.39041 0.000648 0.000648 0.000385 -P 16.10779 13.17844 7.31788 -0.000946 -0.001993 -0.000215 -P 13.17844 16.10779 7.31788 -0.001993 -0.000946 -0.000215 -P 16.09748 7.31615 13.17481 -0.000262 -0.000202 -0.001597 -P 13.17743 7.31561 16.09994 -0.001383 7.9e-5 -0.000975 -P 7.31615 16.09748 13.17481 -0.000202 -0.000262 -0.001597 -P 7.31561 13.17743 16.09994 7.9e-5 -0.001383 -0.000975 -P 16.09968 10.2471 4.38744 3.0e-6 -0.000534 0.000985 -P 16.09415 4.38799 10.2455 -0.000184 0.001168 -0.0006 -P 10.2471 16.09968 4.38744 -0.000534 3.0e-6 0.000985 -P 10.24566 4.38384 16.09994 -7.9e-5 0.001383 -0.000975 -P 4.38799 16.09415 10.2455 0.001168 -0.000184 -0.0006 -P 4.38384 10.24566 16.09994 0.001383 -7.9e-5 -0.000975 -P 13.18199 10.24734 1.44981 -0.001538 0.000111 0.000185 -P 10.24734 13.18199 1.44981 0.000111 -0.001538 0.000185 -P 13.17328 1.46712 10.2455 -0.001168 0.000184 -0.0006 -P 10.24512 1.4638 13.17481 0.000202 0.000262 -0.001597 -P 1.46712 13.17328 10.2455 0.000184 -0.001168 -0.0006 -P 1.4638 10.24512 13.17481 0.000262 0.000202 -0.001597 -P 7.31394 4.37928 1.44981 -0.000111 0.001538 0.000185 -P 7.31418 1.4616 4.38744 0.000534 -3.0e-6 0.000985 -P 4.37928 7.31394 1.44981 0.001538 -0.000111 0.000185 -P 4.38283 1.45349 7.31788 0.001993 0.000946 -0.000215 -P 1.4616 7.31418 4.38744 -3.0e-6 0.000534 0.000985 -P 1.45349 4.38283 7.31788 0.000946 0.001993 -0.000215 -P 16.12029 13.18154 13.19229 0.000661 0.000566 0.000112 -P 13.18154 16.12029 13.19229 0.000566 0.000661 0.000112 -P 13.17664 13.17664 16.09703 5.1e-5 5.1e-5 0.000413 -P 16.10083 4.38493 4.38844 -0.000234 0.000724 0.000283 -P 4.38493 16.10083 4.38844 0.000724 -0.000234 0.000283 -P 4.38464 4.38464 16.09703 -5.1e-5 -5.1e-5 0.000413 -P 13.17862 4.38266 1.45751 -5.7e-5 5.7e-5 0.000373 -P 13.17635 1.46044 4.38844 -0.000724 0.000234 0.000283 -P 4.38266 13.17862 1.45751 5.7e-5 -5.7e-5 0.000373 -P 1.46044 13.17635 4.38844 0.000234 -0.000724 0.000283 -P 4.37974 1.44098 13.19229 -0.000566 -0.000661 0.000112 -P 1.44098 4.37974 13.19229 -0.000661 -0.000566 0.000112 -P 16.12059 16.12059 10.2612 -0.000539 -0.000539 -0.000107 -P 16.10784 10.2508 16.10107 -0.000608 0.000221 -7.2e-5 -P 10.2508 16.10784 16.10107 0.000221 -0.000608 -7.2e-5 -P 16.1163 7.30847 1.44747 -0.001604 0.000311 0.001784 -P 16.09992 1.46136 7.31643 -0.00178 0.00178 -0.00079 -P 7.30847 16.1163 1.44747 0.000311 -0.001604 0.001784 -P 1.46136 16.09992 7.31643 0.00178 -0.00178 -0.00079 -P 7.31047 1.45343 16.10107 -0.000221 0.000608 -7.2e-5 -P 1.45343 7.31047 16.10107 0.000608 -0.000221 -7.2e-5 -P 10.2528 1.44498 1.44747 -0.000311 0.001604 0.001784 -P 1.44498 10.2528 1.44747 0.001604 -0.000311 0.001784 -P 1.44069 1.44069 10.2612 0.000539 0.000539 -0.000107 -P 16.09816 16.09816 4.38912 6.4e-5 6.4e-5 0.000275 -P 16.09306 4.38482 16.10525 5.6e-5 -7.4e-5 -2.8e-5 -P 16.09801 13.17558 1.46507 0.000115 0.00021 6.9e-5 -P 4.38482 16.09306 16.10525 -7.4e-5 5.6e-5 -2.8e-5 -P 13.17558 16.09801 1.46507 0.00021 0.000115 6.9e-5 -P 16.09663 1.46464 13.17969 -4.7e-5 4.7e-5 0.000764 -P 13.17645 1.46821 16.10525 7.4e-5 -5.6e-5 -2.8e-5 -P 1.46464 16.09663 13.17969 4.7e-5 -4.7e-5 0.000764 -P 1.46821 13.17645 16.10525 -5.6e-5 7.4e-5 -2.8e-5 -P 4.38569 1.46326 1.46507 -0.00021 -0.000115 6.9e-5 -P 1.46326 4.38569 1.46507 -0.000115 -0.00021 6.9e-5 -P 1.46312 1.46312 4.38912 -6.4e-5 -6.4e-5 0.000275 -P 16.10127 16.10127 16.10464 0.000355 0.000355 0.000419 -P 16.0988 1.46248 1.46697 0.00025 -0.00025 0.000198 -P 1.46248 16.0988 1.46697 -0.00025 0.00025 0.000198 -P 1.46001 1.46001 16.10464 -0.000355 -0.000355 0.000419 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29058031 stress="-5.78848 0.85618 0.0 0.85618 -5.78848 0.0 0.0 0.0 -5.60462" pbc="T T T" -In 9.8178 9.8178 7.96562 0.000747 0.000747 0.002989 -In 7.74348 7.74348 7.96562 -0.000747 -0.000747 0.002989 -In 11.84829 11.84829 8.9074 0.023298 0.023298 -0.004654 -In 11.74359 8.77114 11.74893 -0.002268 0.010769 -0.005854 -In 8.77114 11.74359 11.74893 0.010769 -0.002268 -0.005854 -In 11.79819 8.78792 5.767 -0.004597 -0.000435 -0.000332 -In 11.71774 5.84354 8.80469 -0.011233 0.011233 -0.014318 -In 8.78792 11.79819 5.767 -0.000435 -0.004597 -0.000332 -In 8.79013 5.81768 11.74893 -0.010769 0.002268 -0.005854 -In 5.84354 11.71774 8.80469 0.011233 -0.011233 -0.014318 -In 5.81768 8.79013 11.74893 0.002268 -0.010769 -0.005854 -In 8.77336 5.76308 5.767 0.000435 0.004597 -0.000332 -In 5.76308 8.77336 5.767 0.004597 0.000435 -0.000332 -In 5.71298 5.71298 8.9074 -0.023298 -0.023298 -0.004654 -In 14.64084 8.78938 8.77406 -0.003508 0.0036 0.000582 -In 8.78938 14.64084 8.77406 0.0036 -0.003508 0.000582 -In 8.78064 8.78064 14.63025 0.0 -0.0 0.001857 -In 8.78064 8.78064 2.90157 0.0 -0.0 0.003545 -In 8.7719 2.92043 8.77406 -0.0036 0.003508 0.000582 -In 2.92043 8.7719 8.77406 0.003508 -0.0036 0.000582 -In 14.67043 11.70383 11.74525 0.00049 0.004891 -0.00124 -In 11.70383 14.67043 11.74525 0.004891 0.00049 -0.00124 -In 11.7119 11.7119 14.63755 0.001834 0.001834 0.001942 -In 14.64343 11.71398 5.8566 -0.004794 -0.003424 0.003379 -In 11.71398 14.64343 5.8566 -0.003424 -0.004794 0.003379 -In 14.63533 5.85341 11.71099 -0.001032 0.000646 -0.002491 -In 11.71227 5.849 14.64239 -0.000412 0.000412 -0.000658 -In 5.85341 14.63533 11.71099 0.000646 -0.001032 -0.002491 -In 5.849 11.71227 14.64239 0.000412 -0.000412 -0.000658 -In 14.64548 5.84664 5.85612 -0.001554 0.002924 -0.005649 -In 11.71634 11.71634 2.90138 -0.003715 -0.003715 0.004245 -In 11.70787 2.92595 11.71099 -0.000646 0.001032 -0.002491 -In 5.84664 14.64548 5.85612 0.002924 -0.001554 -0.005649 -In 5.84938 5.84938 14.63755 -0.001834 -0.001834 0.001942 -In 2.92595 11.70787 11.71099 0.001032 -0.000646 -0.002491 -In 11.71331 5.84796 2.90244 0.000585 -0.000585 0.001894 -In 11.71464 2.9158 5.85612 -0.002924 0.001554 -0.005649 -In 5.84796 11.71331 2.90244 -0.000585 0.000585 0.001894 -In 2.9158 11.71464 5.85612 0.001554 -0.002924 -0.005649 -In 5.85744 2.89084 11.74525 -0.004891 -0.00049 -0.00124 -In 2.89084 5.85744 11.74525 -0.00049 -0.004891 -0.00124 -In 5.84493 5.84493 2.90138 0.003715 0.003715 0.004245 -In 5.8473 2.91785 5.8566 0.003424 0.004794 0.003379 -In 2.91785 5.8473 5.8566 0.004794 0.003424 0.003379 -In 14.68657 14.68657 8.76967 -0.005947 -0.005947 0.011495 -In 14.65119 8.78101 14.65062 -0.001521 0.004595 -0.001699 -In 8.78101 14.65119 14.65062 0.004595 -0.001521 -0.001699 -In 14.66928 8.78867 2.88925 -0.003874 -0.004127 0.003273 -In 14.63643 2.92485 8.77634 -0.001303 0.001303 0.000354 -In 8.78867 14.66928 2.88925 -0.004127 -0.003874 0.003273 -In 8.78026 2.91008 14.65062 -0.004595 0.001521 -0.001699 -In 2.92485 14.63643 8.77634 0.001303 -0.001303 0.000354 -In 2.91008 8.78026 14.65062 0.001521 -0.004595 -0.001699 -In 8.7726 2.892 2.88925 0.004127 0.003874 0.003273 -In 2.892 8.7726 2.88925 0.003874 0.004127 0.003273 -In 2.8747 2.8747 8.76967 0.005947 0.005947 0.011495 -In 0.00227 11.71062 8.78562 0.000378 4.7e-5 -7.5e-5 -In 0.0 8.78064 11.71415 0.0 -0.0 -0.00097 -In 11.71062 0.00227 8.78562 4.7e-5 0.000378 -7.5e-5 -In 8.78064 -0.0 11.71415 0.0 -0.0 -0.00097 -In 11.71254 8.7828 17.55502 0.000136 -0.00058 -0.000512 -In 8.7828 11.71254 17.55502 -0.00058 0.000136 -0.000512 -In 0.0 8.78064 5.84959 0.0 -0.0 -0.001283 -In 17.559 5.85065 8.78562 -0.000378 -4.7e-5 -7.5e-5 -In 8.78064 -0.0 5.84959 0.0 -0.0 -0.001283 -In 5.85065 17.559 8.78562 -4.7e-5 -0.000378 -7.5e-5 -In 8.77848 5.84873 17.55502 0.00058 -0.000136 -0.000512 -In 5.84873 8.77848 17.55502 -0.000136 0.00058 -0.000512 -In 14.64077 14.64077 14.64069 0.001134 0.001134 0.000225 -In 14.63394 14.63394 2.92944 -0.000924 -0.000924 0.000995 -In 14.63338 2.92789 14.63727 0.000663 -0.000663 0.00089 -In 2.92789 14.63338 14.63727 -0.000663 0.000663 0.00089 -In 14.63643 2.92485 2.92739 0.000461 -0.000461 -0.000507 -In 2.92485 14.63643 2.92739 -0.000461 0.000461 -0.000507 -In 2.92051 2.92051 14.64069 -0.001134 -0.001134 0.000225 -In 2.92733 2.92733 2.92944 0.000924 0.000924 0.000995 -In 0.00953 14.63595 11.7125 0.000451 0.000935 0.00045 -In 0.01434 11.71072 14.64489 -1.2e-5 0.002151 -0.00032 -In 14.63595 0.00953 11.7125 0.000935 0.000451 0.00045 -In 14.64251 11.71545 17.55554 -0.000846 3.7e-5 8.0e-5 -In 11.71072 0.01434 14.64489 0.002151 -1.2e-5 -0.00032 -In 11.71545 14.64251 17.55554 3.7e-5 -0.000846 8.0e-5 -In 0.00255 14.64008 5.85004 0.000124 -0.001566 -0.000475 -In 14.64008 0.00255 5.85004 -0.001566 0.000124 -0.000475 -In 17.54694 5.85056 14.64489 1.2e-5 -0.002151 -0.00032 -In 14.63555 5.85169 0.00042 -3.8e-5 -0.001562 -0.00085 -In 17.55945 11.71285 2.92653 -0.000336 0.000391 -5.7e-5 -In 5.85056 17.54694 14.64489 -0.002151 1.2e-5 -0.00032 -In 5.85169 14.63555 0.00042 -0.001562 -3.8e-5 -0.00085 -In 11.71285 17.55945 2.92653 0.000391 -0.000336 -5.7e-5 -In 17.55175 2.92533 11.7125 -0.000451 -0.000935 0.00045 -In 11.70958 2.92572 0.00042 0.001562 3.8e-5 -0.00085 -In 0.00182 5.84843 2.92653 0.000336 -0.000391 -5.7e-5 -In 2.92533 17.55175 11.7125 -0.000935 -0.000451 0.00045 -In 17.55873 2.9212 5.85004 -0.000124 0.001566 -0.000475 -In 2.92572 11.70958 0.00042 3.8e-5 0.001562 -0.00085 -In 5.84843 0.00182 2.92653 -0.000391 0.000336 -5.7e-5 -In 2.9212 17.55873 5.85004 0.001566 -0.000124 -0.000475 -In 5.84582 2.91876 17.55554 -3.7e-5 0.000846 8.0e-5 -In 2.91876 5.84582 17.55554 0.000846 -3.7e-5 8.0e-5 -In 0.0 -0.0 8.77801 0.0 -0.0 0.006446 -In 0.0 8.78064 17.55112 0.0 -0.0 -5.5e-5 -In 8.78064 -0.0 17.55112 0.0 -0.0 -5.5e-5 -In 0.0 -0.0 14.63835 0.0 -0.0 0.000981 -In 0.00134 14.63695 0.00416 -7.1e-5 0.000867 -0.000184 -In 14.63695 0.00134 0.00416 0.000867 -7.1e-5 -0.000184 -In 0.0 -0.0 2.92802 0.0 -0.0 6.0e-6 -In 17.55993 2.92432 0.00416 7.1e-5 -0.000867 -0.000184 -In 2.92432 17.55993 0.00416 -0.000867 7.1e-5 -0.000184 -P 10.35846 10.35846 10.38358 0.013054 0.013054 0.017094 -P 10.32734 7.23393 7.19528 -0.00894 0.00894 0.016856 -P 7.23393 10.32734 7.19528 0.00894 -0.00894 0.016856 -P 7.20282 7.20282 10.38358 -0.013054 -0.013054 0.017094 -P 13.16864 10.27851 7.3434 0.011784 -0.003951 -0.001152 -P 13.1798 7.32464 10.24717 -0.000601 -0.005045 -0.001208 -P 10.27851 13.16864 7.3434 -0.003951 0.011784 -0.001152 -P 10.25143 7.30984 13.18025 -0.001616 0.001616 0.003155 -P 7.32464 13.1798 10.24717 -0.005045 -0.000601 -0.001208 -P 7.30984 10.25143 13.18025 0.001616 -0.001616 0.003155 -P 10.25074 10.25074 4.35775 0.00094 0.00094 -0.001754 -P 10.23664 4.38148 10.24717 0.005045 0.000601 -0.001208 -P 4.38148 10.23664 10.24717 0.000601 0.005045 -0.001208 -P 7.31053 7.31053 4.35775 -0.00094 -0.00094 -0.001754 -P 7.28276 4.39263 7.3434 0.003951 -0.011784 -0.001152 -P 4.39263 7.28276 7.3434 -0.011784 0.003951 -0.001152 -P 13.28706 13.28706 10.33184 -0.006681 -0.006681 -0.02009 -P 13.19697 10.24816 13.19874 0.004272 -0.002568 0.006205 -P 10.24816 13.19697 13.19874 -0.002568 0.004272 0.006205 -P 13.22907 7.29451 4.33059 -0.003562 0.008592 0.004948 -P 13.17102 4.39026 7.31603 0.002304 -0.002304 -0.00224 -P 7.29451 13.22907 4.33059 0.008592 -0.003562 0.004948 -P 4.39026 13.17102 7.31603 -0.002304 0.002304 -0.00224 -P 7.31312 4.36431 13.19874 0.002568 -0.004272 0.006205 -P 4.36431 7.31312 13.19874 -0.004272 0.002568 0.006205 -P 10.26677 4.33221 4.33059 -0.008592 0.003562 0.004948 -P 4.33221 10.26677 4.33059 0.003562 -0.008592 0.004948 -P 4.27422 4.27422 10.33184 0.006681 0.006681 -0.02009 -P 16.10137 10.24587 10.24923 0.002956 -0.000811 -0.001075 -P 10.24587 16.10137 10.24923 -0.000811 0.002956 -0.001075 -P 10.24521 10.24521 16.09457 -0.001614 -0.001614 -0.000257 -P 16.10109 7.31721 7.31764 -0.001343 0.000763 -0.000226 -P 13.17003 13.17003 4.39047 0.001317 0.001317 -0.000492 -P 13.17155 4.38973 13.17238 -0.000581 0.000581 -0.00096 -P 7.31721 16.10109 7.31764 0.000763 -0.001343 -0.000226 -P 7.31607 7.31607 16.09457 0.001614 0.001614 -0.000257 -P 4.38973 13.17155 13.17238 0.000581 -0.000581 -0.00096 -P 10.2473 7.31398 1.45102 0.000756 -0.000756 -0.001049 -P 7.31398 10.2473 1.45102 -0.000756 0.000756 -0.001049 -P 10.24407 1.46018 7.31764 -0.000763 0.001343 -0.000226 -P 7.31541 1.45991 10.24923 0.000811 -0.002956 -0.001075 -P 1.46018 10.24407 7.31764 0.001343 -0.000763 -0.000226 -P 1.45991 7.31541 10.24923 -0.002956 0.000811 -0.001075 -P 4.39124 4.39124 4.39047 -0.001317 -0.001317 -0.000492 -P 16.10766 13.17847 7.31801 0.000586 -0.004903 -0.003334 -P 13.17847 16.10766 7.31801 -0.004903 0.000586 -0.003334 -P 16.09743 7.31618 13.17479 0.00046 -0.00104 -0.003053 -P 13.17747 7.31564 16.09983 -0.003835 -0.000373 1.8e-5 -P 7.31618 16.09743 13.17479 -0.00104 0.00046 -0.003053 -P 7.31564 13.17747 16.09983 -0.000373 -0.003835 1.8e-5 -P 16.09954 10.24708 4.38745 0.00275 -0.000814 0.001934 -P 16.09414 4.38797 10.24549 -0.000252 0.002958 -0.001 -P 10.24708 16.09954 4.38745 -0.000814 0.00275 0.001934 -P 10.24564 4.3838 16.09983 0.000373 0.003835 1.8e-5 -P 4.38797 16.09414 10.24549 0.002958 -0.000252 -0.001 -P 4.3838 10.24564 16.09983 0.003835 0.000373 1.8e-5 -P 13.18197 10.24728 1.44991 -0.00278 0.001461 -0.001552 -P 10.24728 13.18197 1.44991 0.001461 -0.00278 -0.001552 -P 13.1733 1.46713 10.24549 -0.002958 0.000252 -0.001 -P 10.24509 1.46385 13.17479 0.00104 -0.00046 -0.003053 -P 1.46713 13.1733 10.24549 0.000252 -0.002958 -0.001 -P 1.46385 10.24509 13.17479 -0.00046 0.00104 -0.003053 -P 7.314 4.37931 1.44991 -0.001461 0.00278 -0.001552 -P 7.31419 1.46173 4.38745 0.000814 -0.00275 0.001934 -P 4.37931 7.314 1.44991 0.00278 -0.001461 -0.001552 -P 4.3828 1.45362 7.31801 0.004903 -0.000586 -0.003334 -P 1.46173 7.31419 4.38745 -0.00275 0.000814 0.001934 -P 1.45362 4.3828 7.31801 -0.000586 0.004903 -0.003334 -P 16.12033 13.1817 13.19232 0.000528 -0.002136 -0.000399 -P 13.1817 16.12033 13.19232 -0.002136 0.000528 -0.000399 -P 13.17675 13.17675 16.09702 -0.002178 -0.002178 0.001248 -P 16.10081 4.38493 4.38836 -9.2e-5 0.00146 0.00232 -P 4.38493 16.10081 4.38836 0.00146 -9.2e-5 0.00232 -P 4.38453 4.38453 16.09702 0.002178 0.002178 0.001248 -P 13.17869 4.38258 1.45749 -0.001641 0.001641 0.00105 -P 13.17634 1.46046 4.38836 -0.00146 9.2e-5 0.00232 -P 4.38258 13.17869 1.45749 0.001641 -0.001641 0.00105 -P 1.46046 13.17634 4.38836 9.2e-5 -0.00146 0.00232 -P 4.37957 1.44094 13.19232 0.002136 -0.000528 -0.000399 -P 1.44094 4.37957 13.19232 -0.000528 0.002136 -0.000399 -P 16.12041 16.12041 10.26145 0.002412 0.002412 -0.005489 -P 16.10788 10.25096 16.10106 -0.002085 -0.002668 -3.0e-6 -P 10.25096 16.10788 16.10106 -0.002668 -0.002085 -3.0e-6 -P 16.11622 7.30837 1.44751 -0.0019 0.002844 0.003163 -P 16.09991 1.46137 7.31646 -0.003551 0.003551 -0.002323 -P 7.30837 16.11622 1.44751 0.002844 -0.0019 0.003163 -P 1.46137 16.09991 7.31646 0.003551 -0.003551 -0.002323 -P 7.31032 1.4534 16.10106 0.002668 0.002085 -3.0e-6 -P 1.4534 7.31032 16.10106 0.002085 0.002668 -3.0e-6 -P 10.25291 1.44505 1.44751 -0.002844 0.0019 0.003163 -P 1.44505 10.25291 1.44751 0.0019 -0.002844 0.003163 -P 1.44086 1.44086 10.26145 -0.002412 -0.002412 -0.005489 -P 16.09816 16.09816 4.38915 7.6e-5 7.6e-5 -1.1e-5 -P 16.09309 4.3847 16.10529 -0.000415 0.002383 -0.000974 -P 16.098 13.1756 1.46504 0.000408 0.000157 0.000748 -P 4.3847 16.09309 16.10529 0.002383 -0.000415 -0.000974 -P 13.1756 16.098 1.46504 0.000157 0.000408 0.000748 -P 16.09669 1.46459 13.17981 -0.001252 0.001252 -0.000854 -P 13.17658 1.46818 16.10529 -0.002383 0.000415 -0.000974 -P 1.46459 16.09669 13.17981 0.001252 -0.001252 -0.000854 -P 1.46818 13.17658 16.10529 0.000415 -0.002383 -0.000974 -P 4.38568 1.46327 1.46504 -0.000157 -0.000408 0.000748 -P 1.46327 4.38568 1.46504 -0.000408 -0.000157 0.000748 -P 1.46311 1.46311 4.38915 -7.6e-5 -7.6e-5 -1.1e-5 -P 16.10131 16.10131 16.10467 -0.000166 -0.000166 0.000271 -P 16.09881 1.46247 1.46698 0.000318 -0.000318 6.3e-5 -P 1.46247 16.09881 1.46698 -0.000318 0.000318 6.3e-5 -P 1.45996 1.45996 16.10467 0.000166 0.000166 0.000271 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29107208 stress="-5.78026 0.85874 0.0 0.85874 -5.78026 0.0 0.0 0.0 -5.61171" pbc="T T T" -In 9.81826 9.81826 7.9654 0.002946 0.002946 0.016715 -In 7.74301 7.74301 7.9654 -0.002946 -0.002946 0.016715 -In 11.84931 11.84931 8.90609 0.015794 0.015794 -0.006998 -In 11.74374 8.77143 11.74906 -0.00244 0.009383 -0.006887 -In 8.77143 11.74374 11.74906 0.009383 -0.00244 -0.006887 -In 11.79786 8.78818 5.76751 -0.00565 -0.001801 -0.001557 -In 11.71725 5.84403 8.80355 -0.009716 0.009716 -0.010189 -In 8.78818 11.79786 5.76751 -0.001801 -0.00565 -0.001557 -In 8.78984 5.81753 11.74906 -0.009383 0.00244 -0.006887 -In 5.84403 11.71725 8.80355 0.009716 -0.009716 -0.010189 -In 5.81753 8.78984 11.74906 0.00244 -0.009383 -0.006887 -In 8.77309 5.76342 5.76751 0.001801 0.00565 -0.001557 -In 5.76342 8.77309 5.76751 0.00565 0.001801 -0.001557 -In 5.71197 5.71197 8.90609 -0.015794 -0.015794 -0.006998 -In 14.64075 8.7895 8.77425 -0.002153 0.001002 0.001633 -In 8.7895 14.64075 8.77425 0.001002 -0.002153 0.001633 -In 8.78064 8.78064 14.63032 -0.0 0.0 0.001876 -In 8.78064 8.78064 2.9016 -0.0 0.0 0.002641 -In 8.77177 2.92053 8.77425 -0.001002 0.002153 0.001633 -In 2.92053 8.77177 8.77425 0.002153 -0.001002 0.001633 -In 14.67053 11.70398 11.74514 -0.001074 0.004384 -0.002041 -In 11.70398 14.67053 11.74514 0.004384 -0.001074 -0.002041 -In 11.71191 11.71191 14.63768 0.001427 0.001427 0.001823 -In 14.64317 11.71369 5.8567 -0.002688 -0.002304 0.001313 -In 11.71369 14.64317 5.8567 -0.002304 -0.002688 0.001313 -In 14.6352 5.85344 11.71085 -0.000578 0.000293 -0.002163 -In 11.71225 5.84902 14.64221 -0.000995 0.000995 -0.000646 -In 5.85344 14.6352 11.71085 0.000293 -0.000578 -0.002163 -In 5.84902 11.71225 14.64221 0.000995 -0.000995 -0.000646 -In 14.6453 5.84687 5.85585 -0.00088 0.002862 -0.004492 -In 11.71615 11.71615 2.90164 -0.002168 -0.002168 0.00261 -In 11.70783 2.92608 11.71085 -0.000293 0.000578 -0.002163 -In 5.84687 14.6453 5.85585 0.002862 -0.00088 -0.004492 -In 5.84937 5.84937 14.63768 -0.001427 -0.001427 0.001823 -In 2.92608 11.70783 11.71085 0.000578 -0.000293 -0.002163 -In 11.71331 5.84796 2.90263 -1.0e-5 1.0e-5 0.002406 -In 11.7144 2.91598 5.85585 -0.002862 0.00088 -0.004492 -In 5.84796 11.71331 2.90263 1.0e-5 -1.0e-5 0.002406 -In 2.91598 11.7144 5.85585 0.00088 -0.002862 -0.004492 -In 5.8573 2.89074 11.74514 -0.004384 0.001074 -0.002041 -In 2.89074 5.8573 11.74514 0.001074 -0.004384 -0.002041 -In 5.84512 5.84512 2.90164 0.002168 0.002168 0.00261 -In 5.84758 2.9181 5.8567 0.002304 0.002688 0.001313 -In 2.9181 5.84758 5.8567 0.002688 0.002304 0.001313 -In 14.68634 14.68634 8.76996 -0.004382 -0.004382 0.008023 -In 14.65111 8.78106 14.65048 -0.000269 0.002564 -0.000184 -In 8.78106 14.65111 14.65048 0.002564 -0.000269 -0.000184 -In 14.66903 8.78869 2.88945 -0.003505 -0.003044 0.003019 -In 14.6363 2.92498 8.77643 -0.001098 0.001098 0.000419 -In 8.78869 14.66903 2.88945 -0.003044 -0.003505 0.003019 -In 8.78021 2.91017 14.65048 -0.002564 0.000269 -0.000184 -In 2.92498 14.6363 8.77643 0.001098 -0.001098 0.000419 -In 2.91017 8.78021 14.65048 0.000269 -0.002564 -0.000184 -In 8.77259 2.89225 2.88945 0.003044 0.003505 0.003019 -In 2.89225 8.77259 2.88945 0.003505 0.003044 0.003019 -In 2.87493 2.87493 8.76996 0.004382 0.004382 0.008023 -In 0.00231 11.71054 8.78553 0.000852 -9.2e-5 -0.000775 -In 0.0 8.78064 11.71406 -0.0 0.0 -0.000428 -In 11.71054 0.00231 8.78553 -9.2e-5 0.000852 -0.000775 -In 8.78064 -0.0 11.71406 -0.0 0.0 -0.000428 -In 11.71246 8.78278 17.55503 0.000136 -0.000179 -0.001142 -In 8.78278 11.71246 17.55503 -0.000179 0.000136 -0.001142 -In 0.0 8.78064 5.84961 -0.0 0.0 -0.000397 -In 17.55897 5.85073 8.78553 -0.000852 9.2e-5 -0.000775 -In 8.78064 -0.0 5.84961 -0.0 0.0 -0.000397 -In 5.85073 17.55897 8.78553 9.2e-5 -0.000852 -0.000775 -In 8.7785 5.84881 17.55503 0.000179 -0.000136 -0.001142 -In 5.84881 8.7785 17.55503 -0.000136 0.000179 -0.001142 -In 14.64081 14.64081 14.64073 0.000381 0.000381 0.000257 -In 14.63391 14.63391 2.92947 -0.000522 -0.000522 0.000926 -In 14.63337 2.92791 14.63729 0.000159 -0.000159 0.000708 -In 2.92791 14.63337 14.63729 -0.000159 0.000159 0.000708 -In 14.63648 2.9248 2.92734 -2.3e-5 2.3e-5 0.000543 -In 2.9248 14.63648 2.92734 2.3e-5 -2.3e-5 0.000543 -In 2.92046 2.92046 14.64073 -0.000381 -0.000381 0.000257 -In 2.92736 2.92736 2.92947 0.000522 0.000522 0.000926 -In 0.00959 14.63597 11.71249 0.000362 0.000794 -0.000442 -In 0.01431 11.71074 14.64482 0.000155 0.000294 0.000297 -In 14.63597 0.00959 11.71249 0.000794 0.000362 -0.000442 -In 14.64245 11.71544 17.55564 -0.000417 -1.5e-5 -0.000411 -In 11.71074 0.01431 14.64482 0.000294 0.000155 0.000297 -In 11.71544 14.64245 17.55564 -1.5e-5 -0.000417 -0.000411 -In 0.00248 14.63998 5.85004 0.000277 -0.001674 -0.000102 -In 14.63998 0.00248 5.85004 -0.001674 0.000277 -0.000102 -In 17.54696 5.85053 14.64482 -0.000155 -0.000294 0.000297 -In 14.63553 5.85167 0.00037 -0.00036 2.9e-5 -0.000301 -In 17.55938 11.71284 2.92653 0.000517 9.6e-5 0.000304 -In 5.85053 17.54696 14.64482 -0.000294 -0.000155 0.000297 -In 5.85167 14.63553 0.00037 2.9e-5 -0.00036 -0.000301 -In 11.71284 17.55938 2.92653 9.6e-5 0.000517 0.000304 -In 17.55169 2.92531 11.71249 -0.000362 -0.000794 -0.000442 -In 11.70961 2.92574 0.00037 -2.9e-5 0.00036 -0.000301 -In 0.00189 5.84844 2.92653 -0.000517 -9.6e-5 0.000304 -In 2.92531 17.55169 11.71249 -0.000794 -0.000362 -0.000442 -In 17.5588 2.9213 5.85004 -0.000277 0.001674 -0.000102 -In 2.92574 11.70961 0.00037 0.00036 -2.9e-5 -0.000301 -In 5.84844 0.00189 2.92653 -9.6e-5 -0.000517 0.000304 -In 2.9213 17.5588 5.85004 0.001674 -0.000277 -0.000102 -In 5.84583 2.91882 17.55564 1.5e-5 0.000417 -0.000411 -In 2.91882 5.84583 17.55564 0.000417 1.5e-5 -0.000411 -In 0.0 -0.0 8.77801 -0.0 0.0 0.003046 -In 0.0 8.78064 17.55116 -0.0 0.0 0.000675 -In 8.78064 -0.0 17.55116 -0.0 0.0 0.000675 -In 0.0 -0.0 14.6384 -0.0 0.0 0.00055 -In 0.00135 14.637 0.00413 0.000204 0.000126 -1.0e-5 -In 14.637 0.00135 0.00413 0.000126 0.000204 -1.0e-5 -In 0.0 -0.0 2.92799 -0.0 0.0 0.000621 -In 17.55993 2.92427 0.00413 -0.000204 -0.000126 -1.0e-5 -In 2.92427 17.55993 0.00413 -0.000126 -0.000204 -1.0e-5 -P 10.36035 10.36035 10.38396 0.009193 0.009193 0.009136 -P 10.32574 7.23554 7.19632 -0.002158 0.002158 0.011725 -P 7.23554 10.32574 7.19632 0.002158 -0.002158 0.011725 -P 7.20092 7.20092 10.38396 -0.009193 -0.009193 0.009136 -P 13.16878 10.27824 7.34338 0.011265 -0.002472 -0.001162 -P 13.17969 7.32441 10.24708 -0.002855 -0.003377 -0.002305 -P 10.27824 13.16878 7.34338 -0.002472 0.011265 -0.001162 -P 10.25123 7.31004 13.18034 -0.000644 0.000644 0.000187 -P 7.32441 13.17969 10.24708 -0.003377 -0.002855 -0.002305 -P 7.31004 10.25123 13.18034 0.000644 -0.000644 0.000187 -P 10.25074 10.25074 4.35785 -5.1e-5 -5.1e-5 -0.001325 -P 10.23686 4.38159 10.24708 0.003377 0.002855 -0.002305 -P 4.38159 10.23686 10.24708 0.002855 0.003377 -0.002305 -P 7.31053 7.31053 4.35785 5.1e-5 5.1e-5 -0.001325 -P 7.28304 4.39249 7.34338 0.002472 -0.011265 -0.001162 -P 4.39249 7.28304 7.34338 -0.011265 0.002472 -0.001162 -P 13.28647 13.28647 10.33093 0.001317 0.001317 -0.00903 -P 13.1972 10.24827 13.19902 0.003456 -0.001277 0.003994 -P 10.24827 13.1972 13.19902 -0.001277 0.003456 0.003994 -P 13.22853 7.29511 4.33109 -0.002809 0.00522 0.002631 -P 13.1711 4.39017 7.31573 0.000176 -0.000176 -0.002036 -P 7.29511 13.22853 4.33109 0.00522 -0.002809 0.002631 -P 4.39017 13.1711 7.31573 -0.000176 0.000176 -0.002036 -P 7.313 4.36408 13.19902 0.001277 -0.003456 0.003994 -P 4.36408 7.313 13.19902 -0.003456 0.001277 0.003994 -P 10.26616 4.33275 4.33109 -0.00522 0.002809 0.002631 -P 4.33275 10.26616 4.33109 0.002809 -0.00522 0.002631 -P 4.2748 4.2748 10.33093 -0.001317 -0.001317 -0.00903 -P 16.1015 10.24587 10.24919 0.001943 -0.000177 -0.00077 -P 10.24587 16.1015 10.24919 -0.000177 0.001943 -0.00077 -P 10.24511 10.24511 16.09448 -0.000728 -0.000728 0.000918 -P 16.10098 7.3173 7.3176 -0.001988 0.0009 6.6e-5 -P 13.17004 13.17004 4.39048 0.000329 0.000329 0.000293 -P 13.17151 4.38976 13.17231 -4.7e-5 4.7e-5 -0.000789 -P 7.3173 16.10098 7.3176 0.0009 -0.001988 6.6e-5 -P 7.31617 7.31617 16.09448 0.000728 0.000728 0.000918 -P 4.38976 13.17151 13.17231 4.7e-5 -4.7e-5 -0.000789 -P 10.24734 7.31393 1.45095 0.000409 -0.000409 0.000705 -P 7.31393 10.24734 1.45095 -0.000409 0.000409 0.000705 -P 10.24398 1.4603 7.3176 -0.0009 0.001988 6.6e-5 -P 7.31541 1.45977 10.24919 0.000177 -0.001943 -0.00077 -P 1.4603 10.24398 7.3176 0.001988 -0.0009 6.6e-5 -P 1.45977 7.31541 10.24919 -0.001943 0.000177 -0.00077 -P 4.39124 4.39124 4.39048 -0.000329 -0.000329 0.000293 -P 16.10762 13.1782 7.31789 -0.000869 -0.002958 -0.001885 -P 13.1782 16.10762 7.31789 -0.002958 -0.000869 -0.001885 -P 16.09742 7.31613 13.1746 5.9e-5 -0.000742 -0.001873 -P 13.17727 7.31563 16.09978 -0.002036 -0.000255 -0.00012 -P 7.31613 16.09742 13.1746 -0.000742 5.9e-5 -0.001873 -P 7.31563 13.17727 16.09978 -0.000255 -0.002036 -0.00012 -P 16.09963 10.24703 4.38757 0.001216 -0.000308 0.000831 -P 16.09412 4.38813 10.24542 3.3e-5 0.001738 -0.000578 -P 10.24703 16.09963 4.38757 -0.000308 0.001216 0.000831 -P 10.24565 4.38401 16.09978 0.000255 0.002036 -0.00012 -P 4.38813 16.09412 10.24542 0.001738 3.3e-5 -0.000578 -P 4.38401 10.24565 16.09978 0.002036 0.000255 -0.00012 -P 13.18179 10.24733 1.44987 -0.002255 0.000898 -0.000328 -P 10.24733 13.18179 1.44987 0.000898 -0.002255 -0.000328 -P 13.17314 1.46715 10.24542 -0.001738 -3.3e-5 -0.000578 -P 10.24514 1.46385 13.1746 0.000742 -5.9e-5 -0.001873 -P 1.46715 13.17314 10.24542 -3.3e-5 -0.001738 -0.000578 -P 1.46385 10.24514 13.1746 -5.9e-5 0.000742 -0.001873 -P 7.31394 4.37949 1.44987 -0.000898 0.002255 -0.000328 -P 7.31425 1.46164 4.38757 0.000308 -0.001216 0.000831 -P 4.37949 7.31394 1.44987 0.002255 -0.000898 -0.000328 -P 4.38308 1.45365 7.31789 0.002958 0.000869 -0.001885 -P 1.46164 7.31425 4.38757 -0.001216 0.000308 0.000831 -P 1.45365 4.38308 7.31789 0.000869 0.002958 -0.001885 -P 16.12039 13.18166 13.19232 -0.000369 -0.000391 -0.001045 -P 13.18166 16.12039 13.19232 -0.000391 -0.000369 -0.001045 -P 13.17668 13.17668 16.09708 -0.00098 -0.00098 0.00122 -P 16.1008 4.38502 4.38845 -0.000297 0.001354 0.000804 -P 4.38502 16.1008 4.38845 0.001354 -0.000297 0.000804 -P 4.3846 4.3846 16.09708 0.00098 0.00098 0.00122 -P 13.17864 4.38264 1.45755 -0.001276 0.001276 0.001481 -P 13.17625 1.46048 4.38845 -0.001354 0.000297 0.000804 -P 4.38264 13.17864 1.45755 0.001276 -0.001276 0.001481 -P 1.46048 13.17625 4.38845 0.000297 -0.001354 0.000804 -P 4.37961 1.44088 13.19232 0.000391 0.000369 -0.001045 -P 1.44088 4.37961 13.19232 0.000369 0.000391 -0.001045 -P 16.12046 16.12046 10.26127 0.001427 0.001427 -0.003674 -P 16.10778 10.25088 16.10106 -0.00109 -0.001902 0.000239 -P 10.25088 16.10778 16.10106 -0.001902 -0.00109 0.000239 -P 16.11607 7.30848 1.44771 -0.001814 0.001985 0.002214 -P 16.09969 1.46159 7.31634 -0.002004 0.002004 -0.001054 -P 7.30848 16.11607 1.44771 0.001985 -0.001814 0.002214 -P 1.46159 16.09969 7.31634 0.002004 -0.002004 -0.001054 -P 7.31039 1.4535 16.10106 0.001902 0.00109 0.000239 -P 1.4535 7.31039 16.10106 0.00109 0.001902 0.000239 -P 10.2528 1.44521 1.44771 -0.001985 0.001814 0.002214 -P 1.44521 10.2528 1.44771 0.001814 -0.001985 0.002214 -P 1.44082 1.44082 10.26127 -0.001427 -0.001427 -0.003674 -P 16.09817 16.09817 4.38917 -5.6e-5 -5.6e-5 -0.000126 -P 16.09308 4.38477 16.10526 1.2e-5 0.001513 -0.000793 -P 16.09802 13.17562 1.46506 0.000136 0.000196 0.000344 -P 4.38477 16.09308 16.10526 0.001513 1.2e-5 -0.000793 -P 13.17562 16.09802 1.46506 0.000196 0.000136 0.000344 -P 16.09665 1.46463 13.17982 -0.000842 0.000842 -0.000621 -P 13.1765 1.46819 16.10526 -0.001513 -1.2e-5 -0.000793 -P 1.46463 16.09665 13.17982 0.000842 -0.000842 -0.000621 -P 1.46819 13.1765 16.10526 -1.2e-5 -0.001513 -0.000793 -P 4.38566 1.46325 1.46506 -0.000196 -0.000136 0.000344 -P 1.46325 4.38566 1.46506 -0.000136 -0.000196 0.000344 -P 1.46311 1.46311 4.38917 5.6e-5 5.6e-5 -0.000126 -P 16.10133 16.10133 16.1047 -0.000159 -0.000159 -7.7e-5 -P 16.09883 1.46244 1.467 0.00027 -0.00027 -0.000392 -P 1.46244 16.09883 1.467 -0.00027 0.00027 -0.000392 -P 1.45995 1.45995 16.1047 0.000159 0.000159 -7.7e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29137831 stress="-5.77844 0.86338 0.0 0.86338 -5.77844 0.0 0.0 0.0 -5.6348" pbc="T T T" -In 9.81903 9.81903 7.96504 0.006833 0.006833 0.039328 -In 7.74224 7.74224 7.96504 -0.006833 -0.006833 0.039328 -In 11.85099 11.85099 8.90392 0.002081 0.002081 -0.009913 -In 11.74399 8.77191 11.74927 -0.002617 0.006724 -0.008506 -In 8.77191 11.74399 11.74927 0.006724 -0.002617 -0.008506 -In 11.7973 8.78862 5.76836 -0.007344 -0.004154 -0.003777 -In 11.71644 5.84484 8.80165 -0.006829 0.006829 -0.002912 -In 8.78862 11.7973 5.76836 -0.004154 -0.007344 -0.003777 -In 8.78936 5.81729 11.74927 -0.006724 0.002617 -0.008506 -In 5.84484 11.71644 8.80165 0.006829 -0.006829 -0.002912 -In 5.81729 8.78936 11.74927 0.002617 -0.006724 -0.008506 -In 8.77265 5.76397 5.76836 0.004154 0.007344 -0.003777 -In 5.76397 8.77265 5.76836 0.007344 0.004154 -0.003777 -In 5.71029 5.71029 8.90392 -0.002081 -0.002081 -0.009913 -In 14.64059 8.78971 8.77456 0.00023 -0.003555 0.003063 -In 8.78971 14.64059 8.77456 -0.003555 0.00023 0.003063 -In 8.78064 8.78064 14.63042 0.0 -0.0 0.001805 -In 8.78064 8.78064 2.90163 0.0 -0.0 0.000752 -In 8.77156 2.92068 8.77456 0.003555 -0.00023 0.003063 -In 2.92068 8.77156 8.77456 -0.00023 0.003555 0.003063 -In 14.6707 11.70423 11.74496 -0.00401 0.003019 -0.003186 -In 11.70423 14.6707 11.74496 0.003019 -0.00401 -0.003186 -In 11.71192 11.71192 14.6379 0.000807 0.000807 0.001274 -In 14.64274 11.71321 5.85688 0.001293 8.3e-5 -0.002441 -In 11.71321 14.64274 5.85688 8.3e-5 0.001293 -0.002441 -In 14.63499 5.85349 11.71063 0.000417 -0.000445 -0.001237 -In 11.71221 5.84906 14.64193 -0.001906 0.001906 -0.000282 -In 5.85349 14.63499 11.71063 -0.000445 0.000417 -0.001237 -In 5.84906 11.71221 14.64193 0.001906 -0.001906 -0.000282 -In 14.645 5.84727 5.85538 0.000437 0.00241 -0.002264 -In 11.71583 11.71583 2.90208 0.000893 0.000893 -0.000655 -In 11.70778 2.92629 11.71063 0.000445 -0.000417 -0.001237 -In 5.84727 14.645 5.85538 0.00241 0.000437 -0.002264 -In 5.84935 5.84935 14.6379 -0.000807 -0.000807 0.001274 -In 2.92629 11.70778 11.71063 -0.000417 0.000445 -0.001237 -In 11.71331 5.84797 2.90294 -0.000962 0.000962 0.003038 -In 11.71401 2.91628 5.85538 -0.00241 -0.000437 -0.002264 -In 5.84797 11.71331 2.90294 0.000962 -0.000962 0.003038 -In 2.91628 11.71401 5.85538 -0.000437 -0.00241 -0.002264 -In 5.85705 2.89058 11.74496 -0.003019 0.00401 -0.003186 -In 2.89058 5.85705 11.74496 0.00401 -0.003019 -0.003186 -In 5.84545 5.84545 2.90208 -0.000893 -0.000893 -0.000655 -In 5.84806 2.91853 5.85688 -8.3e-5 -0.001293 -0.002441 -In 2.91853 5.84806 5.85688 -0.001293 -8.3e-5 -0.002441 -In 14.68595 14.68595 8.77044 -0.001701 -0.001701 0.00208 -In 14.65096 8.78114 14.65025 0.001979 -0.00085 0.002566 -In 8.78114 14.65096 14.65025 -0.00085 0.001979 0.002566 -In 14.66861 8.78872 2.88978 -0.002632 -0.001028 0.00235 -In 14.63608 2.92519 8.77659 -0.000664 0.000664 0.000535 -In 8.78872 14.66861 2.88978 -0.001028 -0.002632 0.00235 -In 8.78014 2.91031 14.65025 0.00085 -0.001979 0.002566 -In 2.92519 14.63608 8.77659 0.000664 -0.000664 0.000535 -In 2.91031 8.78014 14.65025 -0.001979 0.00085 0.002566 -In 8.77256 2.89267 2.88978 0.001028 0.002632 0.00235 -In 2.89267 8.77256 2.88978 0.002632 0.001028 0.00235 -In 2.87532 2.87532 8.77044 0.001701 0.001701 0.00208 -In 0.00237 11.7104 8.78538 0.001635 -0.000166 -0.001792 -In 0.0 8.78064 11.71392 0.0 -0.0 0.000718 -In 11.7104 0.00237 8.78538 -0.000166 0.001635 -0.001792 -In 8.78064 -0.0 11.71392 0.0 -0.0 0.000718 -In 11.71232 8.78274 17.55506 0.000287 0.000526 -0.002289 -In 8.78274 11.71232 17.55506 0.000526 0.000287 -0.002289 -In 0.0 8.78064 5.84966 0.0 -0.0 0.001082 -In 17.5589 5.85087 8.78538 -0.001635 0.000166 -0.001792 -In 8.78064 -0.0 5.84966 0.0 -0.0 0.001082 -In 5.85087 17.5589 8.78538 0.000166 -0.001635 -0.001792 -In 8.77853 5.84895 17.55506 -0.000526 -0.000287 -0.002289 -In 5.84895 8.77853 17.55506 -0.000287 -0.000526 -0.002289 -In 14.64088 14.64088 14.64079 -0.00107 -0.00107 0.000105 -In 14.63386 14.63386 2.92952 0.000129 0.000129 0.000792 -In 14.63334 2.92793 14.63732 -0.000618 0.000618 0.000231 -In 2.92793 14.63334 14.63732 0.000618 -0.000618 0.000231 -In 14.63656 2.92471 2.92728 -0.001122 0.001122 0.002456 -In 2.92471 14.63656 2.92728 0.001122 -0.001122 0.002456 -In 2.92039 2.92039 14.64079 0.00107 0.00107 0.000105 -In 2.92742 2.92742 2.92952 -0.000129 -0.000129 0.000792 -In 0.00969 14.636 11.71247 -1.1e-5 0.000438 -0.001924 -In 0.01427 11.71079 14.64471 0.000526 -0.002777 0.001617 -In 14.636 0.00969 11.71247 0.000438 -1.1e-5 -0.001924 -In 14.64235 11.71542 17.5558 0.00039 -9.6e-5 -0.001317 -In 11.71079 0.01427 14.64471 -0.002777 0.000526 0.001617 -In 11.71542 14.64235 17.5558 -9.6e-5 0.00039 -0.001317 -In 0.00237 14.63981 5.85004 0.000839 -0.00152 0.000406 -In 14.63981 0.00237 5.85004 -0.00152 0.000839 0.000406 -In 17.54701 5.85048 14.64471 -0.000526 0.002777 0.001617 -In 14.63549 5.85162 0.00028 -0.000731 0.002624 0.000782 -In 17.55927 11.71283 2.92653 0.001852 -0.000426 0.000878 -In 5.85048 17.54701 14.64471 0.002777 -0.000526 0.001617 -In 5.85162 14.63549 0.00028 0.002624 -0.000731 0.000782 -In 11.71283 17.55927 2.92653 -0.000426 0.001852 0.000878 -In 17.55158 2.92528 11.71247 1.1e-5 -0.000438 -0.001924 -In 11.70965 2.92578 0.00028 -0.002624 0.000731 0.000782 -In 0.00201 5.84845 2.92653 -0.001852 0.000426 0.000878 -In 2.92528 17.55158 11.71247 -0.000438 1.1e-5 -0.001924 -In 17.55891 2.92147 5.85004 -0.000839 0.00152 0.000406 -In 2.92578 11.70965 0.00028 0.000731 -0.002624 0.000782 -In 5.84845 0.00201 2.92653 0.000426 -0.001852 0.000878 -In 2.92147 17.55891 5.85004 0.00152 -0.000839 0.000406 -In 5.84585 2.91893 17.5558 9.6e-5 -0.00039 -0.001317 -In 2.91893 5.84585 17.5558 -0.00039 9.6e-5 -0.001317 -In 0.0 -0.0 8.77802 0.0 -0.0 -0.002979 -In 0.0 8.78064 17.55122 0.0 -0.0 0.001519 -In 8.78064 -0.0 17.55122 0.0 -0.0 0.001519 -In 0.0 -0.0 14.63847 0.0 -0.0 -0.00071 -In 0.00135 14.63709 0.0041 0.000634 -0.001046 0.000259 -In 14.63709 0.00135 0.0041 -0.001046 0.000634 0.000259 -In 0.0 -0.0 2.92794 0.0 -0.0 0.001819 -In 17.55992 2.92419 0.0041 -0.000634 0.001046 0.000259 -In 2.92419 17.55992 0.0041 0.001046 -0.000634 0.000259 -P 10.36351 10.36351 10.38457 0.002729 0.002729 -0.003683 -P 10.32307 7.23821 7.19806 0.009371 -0.009371 0.003247 -P 7.23821 10.32307 7.19806 -0.009371 0.009371 0.003247 -P 7.19777 7.19777 10.38457 -0.002729 -0.002729 -0.003683 -P 13.16901 10.27777 7.34335 0.010642 3.5e-5 -0.001165 -P 13.1795 7.32403 10.24693 -0.006555 -0.00057 -0.004175 -P 10.27777 13.16901 7.34335 3.5e-5 0.010642 -0.001165 -P 10.2509 7.31038 13.1805 0.000924 -0.000924 -0.004692 -P 7.32403 13.1795 10.24693 -0.00057 -0.006555 -0.004175 -P 7.31038 10.2509 13.1805 -0.000924 0.000924 -0.004692 -P 10.25074 10.25074 4.35801 -0.001696 -0.001696 -0.000674 -P 10.23724 4.38177 10.24693 0.00057 0.006555 -0.004175 -P 4.38177 10.23724 10.24693 0.006555 0.00057 -0.004175 -P 7.31054 7.31054 4.35801 0.001696 0.001696 -0.000674 -P 7.2835 4.39227 7.34335 -3.5e-5 -0.010642 -0.001165 -P 4.39227 7.2835 7.34335 -0.010642 -3.5e-5 -0.001165 -P 13.28549 13.28549 10.32943 0.014692 0.014692 0.009271 -P 13.19758 10.24846 13.19948 0.002128 0.000851 0.000366 -P 10.24846 13.19758 13.19948 0.000851 0.002128 0.000366 -P 13.22763 7.29612 4.33192 -0.001462 -0.000425 -0.001275 -P 13.17124 4.39003 7.31524 -0.003383 0.003383 -0.001763 -P 7.29612 13.22763 4.33192 -0.000425 -0.001462 -0.001275 -P 4.39003 13.17124 7.31524 0.003383 -0.003383 -0.001763 -P 7.31281 4.36369 13.19948 -0.000851 -0.002128 0.000366 -P 4.36369 7.31281 13.19948 -0.002128 -0.000851 0.000366 -P 10.26516 4.33365 4.33192 0.000425 0.001462 -0.001275 -P 4.33365 10.26516 4.33192 0.001462 0.000425 -0.001275 -P 4.27578 4.27578 10.32943 -0.014692 -0.014692 0.009271 -P 16.10172 10.24587 10.24912 0.000276 0.000879 -0.000316 -P 10.24587 16.10172 10.24912 0.000879 0.000276 -0.000316 -P 10.24494 10.24494 16.09433 0.00074 0.00074 0.002898 -P 16.10079 7.31745 7.31754 -0.003064 0.001146 0.000527 -P 13.17004 13.17004 4.39049 -0.001308 -0.001308 0.001612 -P 13.17145 4.38982 13.1722 0.000837 -0.000837 -0.000508 -P 7.31745 16.10079 7.31754 0.001146 -0.003064 0.000527 -P 7.31634 7.31634 16.09433 -0.00074 -0.00074 0.002898 -P 4.38982 13.17145 13.1722 -0.000837 0.000837 -0.000508 -P 10.24742 7.31386 1.45083 -0.000159 0.000159 0.003615 -P 7.31386 10.24742 1.45083 0.000159 -0.000159 0.003615 -P 10.24383 1.46048 7.31754 -0.001146 0.003064 0.000527 -P 7.3154 1.45955 10.24912 -0.000879 -0.000276 -0.000316 -P 1.46048 10.24383 7.31754 0.003064 -0.001146 0.000527 -P 1.45955 7.3154 10.24912 -0.000276 -0.000879 -0.000316 -P 4.39123 4.39123 4.39049 0.001308 0.001308 0.001612 -P 16.10756 13.17774 7.31769 -0.003289 0.000158 0.000501 -P 13.17774 16.10756 7.31769 0.000158 -0.003289 0.000501 -P 16.09742 7.31606 13.17428 -0.000581 -0.000261 6.7e-5 -P 13.17693 7.31562 16.09968 0.000903 -7.1e-5 -0.000308 -P 7.31606 16.09742 13.17428 -0.000261 -0.000581 6.7e-5 -P 7.31562 13.17693 16.09968 -7.1e-5 0.000903 -0.000308 -P 16.09978 10.24693 4.38777 -0.001297 0.000508 -0.000962 -P 16.09409 4.38841 10.24531 0.000522 -0.000254 0.000125 -P 10.24693 16.09978 4.38777 0.000508 -0.001297 -0.000962 -P 10.24566 4.38435 16.09968 7.1e-5 -0.000903 -0.000308 -P 4.38841 16.09409 10.24531 -0.000254 0.000522 0.000125 -P 4.38435 10.24566 16.09968 -0.000903 7.1e-5 -0.000308 -P 13.18149 10.24742 1.4498 -0.001428 -3.2e-5 0.001671 -P 10.24742 13.18149 1.4498 -3.2e-5 -0.001428 0.001671 -P 13.17287 1.46718 10.24531 0.000254 -0.000522 0.000125 -P 10.24522 1.46385 13.17428 0.000261 0.000581 6.7e-5 -P 1.46718 13.17287 10.24531 -0.000522 0.000254 0.000125 -P 1.46385 10.24522 13.17428 0.000581 0.000261 6.7e-5 -P 7.31385 4.37979 1.4498 3.2e-5 0.001428 0.001671 -P 7.31434 1.46149 4.38777 -0.000508 0.001297 -0.000962 -P 4.37979 7.31385 1.4498 0.001428 3.2e-5 0.001671 -P 4.38353 1.45371 7.31769 -0.000158 0.003289 0.000501 -P 1.46149 7.31434 4.38777 0.001297 -0.000508 -0.000962 -P 1.45371 4.38353 7.31769 0.003289 -0.000158 0.000501 -P 16.12048 13.1816 13.19231 -0.001862 0.002486 -0.002147 -P 13.1816 16.12048 13.19231 0.002486 -0.001862 -0.002147 -P 13.17657 13.17657 16.09719 0.000959 0.000959 0.001172 -P 16.10077 4.38517 4.3886 -0.000637 0.001198 -0.001703 -P 4.38517 16.10077 4.3886 0.001198 -0.000637 -0.001703 -P 4.38471 4.38471 16.09719 -0.000959 -0.000959 0.001172 -P 13.17854 4.38273 1.45764 -0.000698 0.000698 0.002207 -P 13.1761 1.4605 4.3886 -0.001198 0.000637 -0.001703 -P 4.38273 13.17854 1.45764 0.000698 -0.000698 0.002207 -P 1.4605 13.1761 4.3886 0.000637 -0.001198 -0.001703 -P 4.37967 1.44079 13.19231 -0.002486 0.001862 -0.002147 -P 1.44079 4.37967 13.19231 0.001862 -0.002486 -0.002147 -P 16.12054 16.12054 10.26096 -0.000174 -0.000174 -0.00067 -P 16.1076 10.25076 16.10105 0.000534 -0.000665 0.000622 -P 10.25076 16.1076 16.10105 -0.000665 0.000534 0.000622 -P 16.11581 7.30866 1.44806 -0.00167 0.000563 0.000647 -P 16.09932 1.46195 7.31613 0.000552 -0.000552 0.001031 -P 7.30866 16.11581 1.44806 0.000563 -0.00167 0.000647 -P 1.46195 16.09932 7.31613 -0.000552 0.000552 0.001031 -P 7.31051 1.45367 16.10105 0.000665 -0.000534 0.000622 -P 1.45367 7.31051 16.10105 -0.000534 0.000665 0.000622 -P 10.25261 1.44546 1.44806 -0.000563 0.00167 0.000647 -P 1.44546 10.25261 1.44806 0.00167 -0.000563 0.000647 -P 1.44074 1.44074 10.26096 0.000174 0.000174 -0.00067 -P 16.09818 16.09818 4.38919 -0.000281 -0.000281 -0.000357 -P 16.09306 4.38489 16.1052 0.000718 8.1e-5 -0.000516 -P 16.09806 13.17565 1.46511 -0.000308 0.000262 -0.000317 -P 4.38489 16.09306 16.1052 8.1e-5 0.000718 -0.000516 -P 13.17565 16.09806 1.46511 0.000262 -0.000308 -0.000317 -P 16.09657 1.4647 13.17985 -0.000174 0.000174 -0.000253 -P 13.17638 1.46821 16.1052 -8.1e-5 -0.000718 -0.000516 -P 1.4647 16.09657 13.17985 0.000174 -0.000174 -0.000253 -P 1.46821 13.17638 16.1052 -0.000718 -8.1e-5 -0.000516 -P 4.38563 1.46322 1.46511 -0.000262 0.000308 -0.000317 -P 1.46322 4.38563 1.46511 0.000308 -0.000262 -0.000317 -P 1.4631 1.4631 4.38919 0.000281 0.000281 -0.000357 -P 16.10135 16.10135 16.10475 -0.000146 -0.000146 -0.000663 -P 16.09888 1.4624 1.46702 0.000189 -0.000189 -0.001187 -P 1.4624 16.09888 1.46702 -0.000189 0.000189 -0.001187 -P 1.45992 1.45992 16.10475 0.000146 0.000146 -0.000663 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29183789 stress="-5.76484 0.85841 0.0 0.85841 -5.76484 0.0 0.0 0.0 -5.6052" pbc="T T T" -In 9.81996 9.81996 7.96797 -0.002738 -0.002738 0.022216 -In 7.74132 7.74132 7.96797 0.002738 0.002738 0.022216 -In 11.85198 11.85198 8.90206 0.007681 0.007681 -0.006942 -In 11.7439 8.77268 11.7487 0.001172 0.001434 -0.002191 -In 8.77268 11.7439 11.7487 0.001434 0.001172 -0.002191 -In 11.79645 8.78851 5.76848 -0.006249 -0.000694 0.00191 -In 11.7155 5.84578 8.80049 0.001034 -0.001034 0.001615 -In 8.78851 11.79645 5.76848 -0.000694 -0.006249 0.00191 -In 8.78859 5.81737 11.7487 -0.001434 -0.001172 -0.002191 -In 5.84578 11.7155 8.80049 -0.001034 0.001034 0.001615 -In 5.81737 8.78859 11.7487 -0.001172 -0.001434 -0.002191 -In 8.77277 5.76483 5.76848 0.000694 0.006249 0.00191 -In 5.76483 8.77277 5.76848 0.006249 0.000694 0.00191 -In 5.70929 5.70929 8.90206 -0.007681 -0.007681 -0.006942 -In 14.64054 8.78954 8.77496 0.001495 -0.003868 0.004454 -In 8.78954 14.64054 8.77496 -0.003868 0.001495 0.004454 -In 8.78064 8.78064 14.63062 -0.0 0.0 -0.000554 -In 8.78064 8.78064 2.90171 -0.0 0.0 -0.000983 -In 8.77174 2.92074 8.77496 0.003868 -0.001495 0.004454 -In 2.92074 8.77174 8.77496 -0.001495 0.003868 0.004454 -In 14.67046 11.70459 11.74462 -0.000407 0.000383 -0.00091 -In 11.70459 14.67046 11.74462 0.000383 -0.000407 -0.00091 -In 11.712 11.712 14.63811 0.000441 0.000441 0.000448 -In 14.64263 11.71298 5.85678 0.003376 0.001595 -0.003763 -In 11.71298 14.64263 5.85678 0.001595 0.003376 -0.003763 -In 14.63491 5.85348 11.71042 -0.001464 0.000501 -0.001839 -In 11.71205 5.84923 14.64176 -0.000935 0.000935 -0.001897 -In 5.85348 14.63491 11.71042 0.000501 -0.001464 -0.001839 -In 5.84923 11.71205 14.64176 0.000935 -0.000935 -0.001897 -In 14.64488 5.84765 5.85498 -0.000486 0.000995 -0.00017 -In 11.71574 11.71574 2.90224 0.001028 0.001028 -0.000436 -In 11.70779 2.92636 11.71042 -0.000501 0.001464 -0.001839 -In 5.84765 14.64488 5.85498 0.000995 -0.000486 -0.00017 -In 5.84928 5.84928 14.63811 -0.000441 -0.000441 0.000448 -In 2.92636 11.70779 11.71042 0.001464 -0.000501 -0.001839 -In 11.71323 5.84804 2.90333 -0.000809 0.000809 0.001466 -In 11.71362 2.91639 5.85498 -0.000995 0.000486 -0.00017 -In 5.84804 11.71323 2.90333 0.000809 -0.000809 0.001466 -In 2.91639 11.71362 5.85498 0.000486 -0.000995 -0.00017 -In 5.85669 2.89081 11.74462 -0.000383 0.000407 -0.00091 -In 2.89081 5.85669 11.74462 0.000407 -0.000383 -0.00091 -In 5.84553 5.84553 2.90224 -0.001028 -0.001028 -0.000436 -In 5.84829 2.91864 5.85678 -0.001595 -0.003376 -0.003763 -In 2.91864 5.84829 5.85678 -0.003376 -0.001595 -0.003763 -In 14.68563 14.68563 8.77084 0.003968 0.003968 -0.004364 -In 14.65105 8.78111 14.65035 0.002085 -0.001991 0.001588 -In 8.78111 14.65105 14.65035 -0.001991 0.002085 0.001588 -In 14.66819 8.78865 2.89013 -0.001694 0.000928 0.000631 -In 14.63593 2.92535 8.77671 -0.001675 0.001675 -0.001349 -In 8.78865 14.66819 2.89013 0.000928 -0.001694 0.000631 -In 8.78017 2.91023 14.65035 0.001991 -0.002085 0.001588 -In 2.92535 14.63593 8.77671 0.001675 -0.001675 -0.001349 -In 2.91023 8.78017 14.65035 -0.002085 0.001991 0.001588 -In 8.77263 2.89308 2.89013 -0.000928 0.001694 0.000631 -In 2.89308 8.77263 2.89013 0.001694 -0.000928 0.000631 -In 2.87565 2.87565 8.77084 -0.003968 -0.003968 -0.004364 -In 0.00253 11.71032 8.78516 0.000995 -0.000157 -0.002551 -In 0.0 8.78064 11.7139 -0.0 0.0 0.000747 -In 11.71032 0.00253 8.78516 -0.000157 0.000995 -0.002551 -In 8.78064 -0.0 11.7139 -0.0 0.0 0.000747 -In 11.71228 8.78277 17.55489 0.000152 -0.00047 0.000289 -In 8.78277 11.71228 17.55489 -0.00047 0.000152 0.000289 -In 0.0 8.78064 5.84976 -0.0 0.0 0.001319 -In 17.55874 5.85095 8.78516 -0.000995 0.000157 -0.002551 -In 8.78064 -0.0 5.84976 -0.0 0.0 0.001319 -In 5.85095 17.55874 8.78516 0.000157 -0.000995 -0.002551 -In 8.77851 5.849 17.55489 0.00047 -0.000152 0.000289 -In 5.849 8.77851 17.55489 -0.000152 0.00047 0.000289 -In 14.64083 14.64083 14.64083 -0.000481 -0.000481 -0.000264 -In 14.63384 14.63384 2.92961 -0.000227 -0.000227 0.000466 -In 14.63328 2.92799 14.63736 -0.000334 0.000334 -0.000175 -In 2.92799 14.63328 14.63736 0.000334 -0.000334 -0.000175 -In 14.63652 2.92476 2.92744 -0.000351 0.000351 0.000463 -In 2.92476 14.63652 2.92744 0.000351 -0.000351 0.000463 -In 2.92044 2.92044 14.64083 0.000481 0.000481 -0.000264 -In 2.92743 2.92743 2.92961 0.000227 0.000227 0.000466 -In 0.00974 14.63605 11.7123 -0.000274 0.000796 -0.00112 -In 0.01429 11.7106 14.64478 -0.001114 -0.000605 -0.000905 -In 14.63605 0.00974 11.7123 0.000796 -0.000274 -0.00112 -In 14.64233 11.7154 17.55578 0.00021 -0.000462 0.000286 -In 11.7106 0.01429 14.64478 -0.000605 -0.001114 -0.000905 -In 11.7154 14.64233 17.55578 -0.000462 0.00021 0.000286 -In 0.00238 14.6396 5.85008 9.0e-5 -0.001283 0.000923 -In 14.6396 0.00238 5.85008 -0.001283 9.0e-5 0.000923 -In 17.54699 5.85068 14.64478 0.001114 0.000605 -0.000905 -In 14.63542 5.85181 0.0003 -0.000617 0.000813 0.001031 -In 17.55936 11.71279 2.9266 0.000791 -0.000656 -0.000514 -In 5.85068 17.54699 14.64478 0.000605 0.001114 -0.000905 -In 5.85181 14.63542 0.0003 0.000813 -0.000617 0.001031 -In 11.71279 17.55936 2.9266 -0.000656 0.000791 -0.000514 -In 17.55153 2.92523 11.7123 0.000274 -0.000796 -0.00112 -In 11.70947 2.92586 0.0003 -0.000813 0.000617 0.001031 -In 0.00192 5.84849 2.9266 -0.000791 0.000656 -0.000514 -In 2.92523 17.55153 11.7123 -0.000796 0.000274 -0.00112 -In 17.5589 2.92167 5.85008 -9.0e-5 0.001283 0.000923 -In 2.92586 11.70947 0.0003 0.000617 -0.000813 0.001031 -In 5.84849 0.00192 2.9266 0.000656 -0.000791 -0.000514 -In 2.92167 17.5589 5.85008 0.001283 -9.0e-5 0.000923 -In 5.84587 2.91895 17.55578 0.000462 -0.00021 0.000286 -In 2.91895 5.84587 17.55578 -0.00021 0.000462 0.000286 -In 0.0 -0.0 8.77779 -0.0 0.0 -0.002997 -In 0.0 8.78064 17.55137 -0.0 0.0 0.00257 -In 8.78064 -0.0 17.55137 -0.0 0.0 0.00257 -In 0.0 -0.0 14.63845 -0.0 0.0 -0.001117 -In 0.00141 14.63704 0.0041 5.3e-5 -0.000924 -5.0e-6 -In 14.63704 0.00141 0.0041 -0.000924 5.3e-5 -5.0e-6 -In 0.0 -0.0 2.92806 -0.0 0.0 0.000501 -In 17.55987 2.92423 0.0041 -5.3e-5 0.000924 -5.0e-6 -In 2.92423 17.55987 0.0041 0.000924 -5.3e-5 -5.0e-6 -P 10.36527 10.36527 10.38459 0.00387 0.00387 0.005311 -P 10.32249 7.23878 7.19918 0.002636 -0.002636 -0.003 -P 7.23878 10.32249 7.19918 -0.002636 0.002636 -0.003 -P 7.196 7.196 10.38459 -0.00387 -0.00387 0.005311 -P 13.16996 10.27755 7.34324 0.003541 -0.00199 -0.00319 -P 13.17889 7.3238 10.24653 -0.004841 0.000832 -0.001638 -P 10.27755 13.16996 7.34324 -0.00199 0.003541 -0.00319 -P 10.25081 7.31047 13.1802 -0.000707 0.000707 -0.007828 -P 7.3238 13.17889 10.24653 0.000832 -0.004841 -0.001638 -P 7.31047 10.25081 13.1802 0.000707 -0.000707 -0.007828 -P 10.2506 10.2506 4.35804 -0.001314 -0.001314 -0.00051 -P 10.23747 4.38238 10.24653 -0.000832 0.004841 -0.001638 -P 4.38238 10.23747 10.24653 0.004841 -0.000832 -0.001638 -P 7.31067 7.31067 4.35804 0.001314 0.001314 -0.00051 -P 7.28373 4.39131 7.34324 0.00199 -0.003541 -0.00319 -P 4.39131 7.28373 7.34324 -0.003541 0.00199 -0.00319 -P 13.28618 13.28618 10.32942 0.006058 0.006058 0.007991 -P 13.19794 10.24862 13.19974 -0.000553 0.000815 -0.002464 -P 10.24862 13.19794 13.19974 0.000815 -0.000553 -0.002464 -P 13.22707 7.29658 4.33223 -0.000636 -0.002778 -0.001802 -P 13.17105 4.39023 7.31485 -0.00359 0.00359 -0.000326 -P 7.29658 13.22707 4.33223 -0.002778 -0.000636 -0.001802 -P 4.39023 13.17105 7.31485 0.00359 -0.00359 -0.000326 -P 7.31265 4.36333 13.19974 -0.000815 0.000553 -0.002464 -P 4.36333 7.31265 13.19974 0.000553 -0.000815 -0.002464 -P 10.2647 4.33421 4.33223 0.002778 0.000636 -0.001802 -P 4.33421 10.2647 4.33223 0.000636 0.002778 -0.001802 -P 4.2751 4.2751 10.32942 -0.006058 -0.006058 0.007991 -P 16.10185 10.24595 10.24906 -0.000823 0.001132 0.000418 -P 10.24595 16.10185 10.24906 0.001132 -0.000823 0.000418 -P 10.24491 10.24491 16.09449 0.001074 0.001074 0.001022 -P 16.10046 7.31761 7.31755 -0.001473 0.000437 -0.000174 -P 13.16995 13.16995 4.39062 -0.001149 -0.001149 0.00085 -P 13.17149 4.38978 13.17211 -0.000109 0.000109 -1.7e-5 -P 7.31761 16.10046 7.31755 0.000437 -0.001473 -0.000174 -P 7.31636 7.31636 16.09449 -0.001074 -0.001074 0.001022 -P 4.38978 13.17149 13.17211 0.000109 -0.000109 -1.7e-5 -P 10.24744 7.31383 1.45106 -0.000248 0.000248 0.00143 -P 7.31383 10.24744 1.45106 0.000248 -0.000248 0.00143 -P 10.24366 1.46082 7.31755 -0.000437 0.001473 -0.000174 -P 7.31533 1.45942 10.24906 -0.001132 0.000823 0.000418 -P 1.46082 10.24366 7.31755 0.001473 -0.000437 -0.000174 -P 1.45942 7.31533 10.24906 0.000823 -0.001132 0.000418 -P 4.39133 4.39133 4.39062 0.001149 0.001149 0.00085 -P 16.10727 13.17753 7.31763 -0.00216 0.001503 0.001352 -P 13.17753 16.10727 7.31763 0.001503 -0.00216 0.001352 -P 16.09738 7.316 13.17413 -0.001079 0.000435 0.000633 -P 13.17683 7.31561 16.09961 0.000874 0.000302 -0.000661 -P 7.316 16.09738 13.17413 0.000435 -0.001079 0.000633 -P 7.31561 13.17683 16.09961 0.000302 0.000874 -0.000661 -P 16.09975 10.24692 4.38779 -0.000616 -0.000196 -0.001645 -P 16.09412 4.38852 10.24526 0.00036 -0.000662 -0.000421 -P 10.24692 16.09975 4.38779 -0.000196 -0.000616 -0.001645 -P 10.24567 4.38444 16.09961 -0.000302 -0.000874 -0.000661 -P 4.38852 16.09412 10.24526 -0.000662 0.00036 -0.000421 -P 4.38444 10.24567 16.09961 -0.000874 -0.000302 -0.000661 -P 13.18123 10.24746 1.4499 0.000342 -0.000625 0.000914 -P 10.24746 13.18123 1.4499 -0.000625 0.000342 0.000914 -P 13.17275 1.46716 10.24526 0.000662 -0.00036 -0.000421 -P 10.24527 1.4639 13.17413 -0.000435 0.001079 0.000633 -P 1.46716 13.17275 10.24526 -0.00036 0.000662 -0.000421 -P 1.4639 10.24527 13.17413 0.001079 -0.000435 0.000633 -P 7.31381 4.38005 1.4499 0.000625 -0.000342 0.000914 -P 7.31435 1.46152 4.38779 0.000196 0.000616 -0.001645 -P 4.38005 7.31381 1.4499 -0.000342 0.000625 0.000914 -P 4.38375 1.454 7.31763 -0.001503 0.00216 0.001352 -P 1.46152 7.31435 4.38779 0.000616 0.000196 -0.001645 -P 1.454 4.38375 7.31763 0.00216 -0.001503 0.001352 -P 16.12038 13.18177 13.19213 -0.000188 0.000386 -0.000618 -P 13.18177 16.12038 13.19213 0.000386 -0.000188 -0.000618 -P 13.17659 13.17659 16.09733 0.001072 0.001072 0.00073 -P 16.10071 4.38534 4.38854 -0.000451 0.000758 -0.000925 -P 4.38534 16.10071 4.38854 0.000758 -0.000451 -0.000925 -P 4.38469 4.38469 16.09733 -0.001072 -0.001072 0.00073 -P 13.17844 4.38283 1.45786 -0.00082 0.00082 0.001254 -P 13.17594 1.46057 4.38854 -0.000758 0.000451 -0.000925 -P 4.38283 13.17844 1.45786 0.00082 -0.00082 0.001254 -P 1.46057 13.17594 4.38854 0.000451 -0.000758 -0.000925 -P 4.37951 1.44089 13.19213 -0.000386 0.000188 -0.000618 -P 1.44089 4.37951 13.19213 0.000188 -0.000386 -0.000618 -P 16.12056 16.12056 10.26076 5.1e-5 5.1e-5 -0.00074 -P 16.10756 10.25065 16.1011 0.001289 -0.000193 0.001429 -P 10.25065 16.10756 16.1011 -0.000193 0.001289 0.001429 -P 16.11555 7.3088 1.44828 -0.000983 0.000556 0.000408 -P 16.09919 1.46209 7.31612 0.000463 -0.000463 0.000709 -P 7.3088 16.11555 1.44828 0.000556 -0.000983 0.000408 -P 1.46209 16.09919 7.31612 -0.000463 0.000463 0.000709 -P 7.31063 1.45371 16.1011 0.000193 -0.001289 0.001429 -P 1.45371 7.31063 16.1011 -0.001289 0.000193 0.001429 -P 10.25248 1.44572 1.44828 -0.000556 0.000983 0.000408 -P 1.44572 10.25248 1.44828 0.000983 -0.000556 0.000408 -P 1.44071 1.44071 10.26076 -5.1e-5 -5.1e-5 -0.00074 -P 16.09816 16.09816 4.38918 -0.000273 -0.000273 0.000946 -P 16.09311 4.38496 16.10513 -0.000382 0.00066 0.000634 -P 16.09805 13.17568 1.46511 -4.0e-5 -0.000749 0.000154 -P 4.38496 16.09311 16.10513 0.00066 -0.000382 0.000634 -P 13.17568 16.09805 1.46511 -0.000749 -4.0e-5 0.000154 -P 16.09652 1.46475 13.17985 -9.0e-5 9.0e-5 -0.000542 -P 13.17631 1.46816 16.10513 -0.00066 0.000382 0.000634 -P 1.46475 16.09652 13.17985 9.0e-5 -9.0e-5 -0.000542 -P 1.46816 13.17631 16.10513 0.000382 -0.00066 0.000634 -P 4.38559 1.46323 1.46511 0.000749 4.0e-5 0.000154 -P 1.46323 4.38559 1.46511 4.0e-5 0.000749 0.000154 -P 1.46311 1.46311 4.38918 0.000273 0.000273 0.000946 -P 16.10135 16.10135 16.10473 -0.000282 -0.000282 -0.000214 -P 16.09891 1.46236 1.46694 -0.00067 0.00067 0.000528 -P 1.46236 16.09891 1.46694 0.00067 -0.00067 0.000528 -P 1.45992 1.45992 16.10473 0.000282 0.000282 -0.000214 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29196553 stress="-5.76488 0.85499 0.0 0.85499 -5.76488 0.0 0.0 0.0 -5.59395" pbc="T T T" -In 9.82059 9.82059 7.96999 -0.009055 -0.009055 0.0116 -In 7.74069 7.74069 7.96999 0.009055 0.009055 0.0116 -In 11.85267 11.85267 8.90079 0.011676 0.011676 -0.005355 -In 11.74384 8.77321 11.74831 0.00362 -0.001853 0.001693 -In 8.77321 11.74384 11.74831 -0.001853 0.00362 0.001693 -In 11.79586 8.78843 5.76856 -0.005956 0.001478 0.005742 -In 11.71485 5.84643 8.79969 0.005602 -0.005602 0.00377 -In 8.78843 11.79586 5.76856 0.001478 -0.005956 0.005742 -In 8.78806 5.81743 11.74831 0.001853 -0.00362 0.001693 -In 5.84643 11.71485 8.79969 -0.005602 0.005602 0.00377 -In 5.81743 8.78806 11.74831 -0.00362 0.001853 0.001693 -In 8.77285 5.76542 5.76856 -0.001478 0.005956 0.005742 -In 5.76542 8.77285 5.76856 0.005956 -0.001478 0.005742 -In 5.70861 5.70861 8.90079 -0.011676 -0.011676 -0.005355 -In 14.6405 8.78941 8.77524 0.002371 -0.004362 0.005744 -In 8.78941 14.6405 8.77524 -0.004362 0.002371 0.005744 -In 8.78064 8.78064 14.63075 -0.0 0.0 -0.001932 -In 8.78064 8.78064 2.90176 -0.0 0.0 -0.002207 -In 8.77186 2.92078 8.77524 0.004362 -0.002371 0.005744 -In 2.92078 8.77186 8.77524 -0.002371 0.004362 0.005744 -In 14.6703 11.70484 11.74438 0.001681 -0.001326 0.000523 -In 11.70484 14.6703 11.74438 -0.001326 0.001681 0.000523 -In 11.71205 11.71205 14.63826 0.00027 0.00027 1.3e-5 -In 14.64256 11.71282 5.85671 0.004877 0.002696 -0.004927 -In 11.71282 14.64256 5.85671 0.002696 0.004877 -0.004927 -In 14.63487 5.85348 11.71028 -0.002591 0.001122 -0.00209 -In 11.71193 5.84935 14.64165 -0.000423 0.000423 -0.002968 -In 5.85348 14.63487 11.71028 0.001122 -0.002591 -0.00209 -In 5.84935 11.71193 14.64165 0.000423 -0.000423 -0.002968 -In 14.6448 5.84792 5.8547 -0.001046 0.000153 0.00112 -In 11.71568 11.71568 2.90236 0.001249 0.001249 -0.000381 -In 11.7078 2.92641 11.71028 -0.001122 0.002591 -0.00209 -In 5.84792 14.6448 5.8547 0.000153 -0.001046 0.00112 -In 5.84923 5.84923 14.63826 -0.00027 -0.00027 1.3e-5 -In 2.92641 11.7078 11.71028 0.002591 -0.001122 -0.00209 -In 11.71318 5.8481 2.9036 -0.000723 0.000723 0.000453 -In 11.71336 2.91647 5.8547 -0.000153 0.001046 0.00112 -In 5.8481 11.71318 2.9036 0.000723 -0.000723 0.000453 -In 2.91647 11.71336 5.8547 0.001046 -0.000153 0.00112 -In 5.85644 2.89097 11.74438 0.001326 -0.001681 0.000523 -In 2.89097 5.85644 11.74438 -0.001681 0.001326 0.000523 -In 5.84559 5.84559 2.90236 -0.001249 -0.001249 -0.000381 -In 5.84845 2.91872 5.85671 -0.002696 -0.004877 -0.004927 -In 2.91872 5.84845 5.85671 -0.004877 -0.002696 -0.004927 -In 14.68541 14.68541 8.77112 0.007633 0.007633 -0.008529 -In 14.65111 8.78109 14.65041 0.00236 -0.0029 0.001124 -In 8.78109 14.65111 14.65041 -0.0029 0.00236 0.001124 -In 14.66791 8.7886 2.89037 -0.001283 0.002202 -0.000355 -In 14.63582 2.92546 8.77679 -0.00251 0.00251 -0.002565 -In 8.7886 14.66791 2.89037 0.002202 -0.001283 -0.000355 -In 8.78019 2.91017 14.65041 0.0029 -0.00236 0.001124 -In 2.92546 14.63582 8.77679 0.00251 -0.00251 -0.002565 -In 2.91017 8.78019 14.65041 -0.00236 0.0029 0.001124 -In 8.77267 2.89337 2.89037 -0.002202 0.001283 -0.000355 -In 2.89337 8.77267 2.89037 0.001283 -0.002202 -0.000355 -In 2.87587 2.87587 8.77112 -0.007633 -0.007633 -0.008529 -In 0.00264 11.71027 8.78501 0.000623 -0.000134 -0.003166 -In 0.0 8.78064 11.7139 -0.0 0.0 0.000772 -In 11.71027 0.00264 8.78501 -0.000134 0.000623 -0.003166 -In 8.78064 -0.0 11.7139 -0.0 0.0 0.000772 -In 11.71225 8.78279 17.55477 1.1e-5 -0.00113 0.001809 -In 8.78279 11.71225 17.55477 -0.00113 1.1e-5 0.001809 -In 0.0 8.78064 5.84984 -0.0 0.0 0.00164 -In 17.55863 5.85101 8.78501 -0.000623 0.000134 -0.003166 -In 8.78064 -0.0 5.84984 -0.0 0.0 0.00164 -In 5.85101 17.55863 8.78501 0.000134 -0.000623 -0.003166 -In 8.77849 5.84903 17.55477 0.00113 -1.1e-5 0.001809 -In 5.84903 8.77849 17.55477 -1.1e-5 0.00113 0.001809 -In 14.6408 14.6408 14.64085 -0.000127 -0.000127 -0.000503 -In 14.63383 14.63383 2.92967 -0.000512 -0.000512 0.000385 -In 14.63324 2.92804 14.63738 -0.000171 0.000171 -0.000392 -In 2.92804 14.63324 14.63738 0.000171 -0.000171 -0.000392 -In 14.63649 2.92479 2.92755 6.0e-5 -6.0e-5 -0.000677 -In 2.92479 14.63649 2.92755 -6.0e-5 6.0e-5 -0.000677 -In 2.92048 2.92048 14.64085 0.000127 0.000127 -0.000503 -In 2.92744 2.92744 2.92967 0.000512 0.000512 0.000385 -In 0.00978 14.63608 11.71219 -0.000497 0.001075 -0.000701 -In 0.0143 11.71046 14.64483 -0.002158 0.000508 -0.002358 -In 14.63608 0.00978 11.71219 0.001075 -0.000497 -0.000701 -In 14.64231 11.71539 17.55576 0.000112 -0.000742 0.001348 -In 11.71046 0.0143 14.64483 0.000508 -0.002158 -0.002358 -In 11.71539 14.64231 17.55576 -0.000742 0.000112 0.001348 -In 0.00239 14.63946 5.8501 -0.00032 -0.001306 0.001312 -In 14.63946 0.00239 5.8501 -0.001306 -0.00032 0.001312 -In 17.54697 5.85081 14.64483 0.002158 -0.000508 -0.002358 -In 14.63536 5.85193 0.00031 -0.000566 -0.0002 0.001334 -In 17.55942 11.71276 2.92665 0.000162 -0.00086 -0.001434 -In 5.85081 17.54697 14.64483 -0.000508 0.002158 -0.002358 -In 5.85193 14.63536 0.00031 -0.0002 -0.000566 0.001334 -In 11.71276 17.55942 2.92665 -0.00086 0.000162 -0.001434 -In 17.5515 2.92519 11.71219 0.000497 -0.001075 -0.000701 -In 11.70934 2.92591 0.00031 0.0002 0.000566 0.001334 -In 0.00185 5.84851 2.92665 -0.000162 0.00086 -0.001434 -In 2.92519 17.5515 11.71219 -0.001075 0.000497 -0.000701 -In 17.55889 2.92181 5.8501 0.00032 0.001306 0.001312 -In 2.92591 11.70934 0.00031 0.000566 0.0002 0.001334 -In 5.84851 0.00185 2.92665 0.00086 -0.000162 -0.001434 -In 2.92181 17.55889 5.8501 0.001306 0.00032 0.001312 -In 5.84588 2.91896 17.55576 0.000742 -0.000112 0.001348 -In 2.91896 5.84588 17.55576 -0.000112 0.000742 0.001348 -In 0.0 -0.0 8.77763 -0.0 0.0 -0.00325 -In 0.0 8.78064 17.55147 -0.0 0.0 0.003483 -In 8.78064 -0.0 17.55147 -0.0 0.0 0.003483 -In 0.0 -0.0 14.63844 -0.0 0.0 -0.001465 -In 0.00145 14.63702 0.0041 -0.000303 -0.000717 -0.000267 -In 14.63702 0.00145 0.0041 -0.000717 -0.000303 -0.000267 -In 0.0 -0.0 2.92814 -0.0 0.0 -0.000234 -In 17.55983 2.92426 0.0041 0.000303 0.000717 -0.000267 -In 2.92426 17.55983 0.0041 0.000717 0.000303 -0.000267 -P 10.36649 10.36649 10.3846 0.004762 0.004762 0.011469 -P 10.3221 7.23917 7.19994 -0.002034 0.002034 -0.007227 -P 7.23917 10.3221 7.19994 0.002034 -0.002034 -0.007227 -P 7.19478 7.19478 10.3846 -0.004762 -0.004762 0.011469 -P 13.17062 10.27739 7.34316 -0.00128 -0.003357 -0.004579 -P 13.17847 7.32364 10.24625 -0.003707 0.001805 5.4e-5 -P 10.27739 13.17062 7.34316 -0.003357 -0.00128 -0.004579 -P 10.25074 7.31053 13.18 -0.001824 0.001824 -0.010002 -P 7.32364 13.17847 10.24625 0.001805 -0.003707 5.4e-5 -P 7.31053 10.25074 13.18 0.001824 -0.001824 -0.010002 -P 10.25051 10.25051 4.35806 -0.001059 -0.001059 -0.000425 -P 10.23763 4.3828 10.24625 -0.001805 0.003707 5.4e-5 -P 4.3828 10.23763 10.24625 0.003707 -0.001805 5.4e-5 -P 7.31077 7.31077 4.35806 0.001059 0.001059 -0.000425 -P 7.28388 4.39065 7.34316 0.003357 0.00128 -0.004579 -P 4.39065 7.28388 7.34316 0.00128 0.003357 -0.004579 -P 13.28664 13.28664 10.32941 0.000153 0.000153 0.007151 -P 13.19819 10.24873 13.19991 -0.002364 0.000824 -0.004407 -P 10.24873 13.19819 13.19991 0.000824 -0.002364 -0.004407 -P 13.22668 7.2969 4.33244 -0.000122 -0.004356 -0.002158 -P 13.17091 4.39037 7.31459 -0.003737 0.003737 0.000642 -P 7.2969 13.22668 4.33244 -0.004356 -0.000122 -0.002158 -P 4.39037 13.17091 7.31459 0.003737 -0.003737 0.000642 -P 7.31254 4.36309 13.19991 -0.000824 0.002364 -0.004407 -P 4.36309 7.31254 13.19991 0.002364 -0.000824 -0.004407 -P 10.26438 4.33459 4.33244 0.004356 0.000122 -0.002158 -P 4.33459 10.26438 4.33244 0.000122 0.004356 -0.002158 -P 4.27463 4.27463 10.32941 -0.000153 -0.000153 0.007151 -P 16.10194 10.24599 10.24902 -0.001571 0.001297 0.000911 -P 10.24599 16.10194 10.24902 0.001297 -0.001571 0.000911 -P 10.2449 10.2449 16.09459 0.00131 0.00131 -0.000263 -P 16.10023 7.31773 7.31756 -0.000416 -4.8e-5 -0.000657 -P 13.16988 13.16988 4.39071 -0.001038 -0.001038 0.000314 -P 13.17152 4.38976 13.17204 -0.000748 0.000748 0.00031 -P 7.31773 16.10023 7.31756 -4.8e-5 -0.000416 -0.000657 -P 7.31638 7.31638 16.09459 -0.00131 -0.00131 -0.000263 -P 4.38976 13.17152 13.17204 0.000748 -0.000748 0.00031 -P 10.24746 7.31381 1.45122 -0.000305 0.000305 -6.5e-5 -P 7.31381 10.24746 1.45122 0.000305 -0.000305 -6.5e-5 -P 10.24355 1.46105 7.31756 4.8e-5 0.000416 -0.000657 -P 7.31528 1.45933 10.24902 -0.001297 0.001571 0.000911 -P 1.46105 10.24355 7.31756 0.000416 4.8e-5 -0.000657 -P 1.45933 7.31528 10.24902 0.001571 -0.001297 0.000911 -P 4.3914 4.3914 4.39071 0.001038 0.001038 0.000314 -P 16.10707 13.17738 7.31759 -0.001401 0.002421 0.00192 -P 13.17738 16.10707 7.31759 0.002421 -0.001401 0.00192 -P 16.09735 7.31596 13.17402 -0.001425 0.000909 0.001017 -P 13.17677 7.3156 16.09956 0.000859 0.000561 -0.000919 -P 7.31596 16.09735 13.17402 0.000909 -0.001425 0.001017 -P 7.3156 13.17677 16.09956 0.000561 0.000859 -0.000919 -P 16.09973 10.24692 4.3878 -0.000145 -0.000667 -0.002136 -P 16.09414 4.3886 10.24523 0.00025 -0.000941 -0.000809 -P 10.24692 16.09973 4.3878 -0.000667 -0.000145 -0.002136 -P 10.24568 4.38451 16.09956 -0.000561 -0.000859 -0.000919 -P 4.3886 16.09414 10.24523 -0.000941 0.00025 -0.000809 -P 4.38451 10.24568 16.09956 -0.000859 -0.000561 -0.000919 -P 13.18105 10.24749 1.44997 0.001541 -0.001024 0.000394 -P 10.24749 13.18105 1.44997 -0.001024 0.001541 0.000394 -P 13.17268 1.46714 10.24523 0.000941 -0.00025 -0.000809 -P 10.24531 1.46393 13.17402 -0.000909 0.001425 0.001017 -P 1.46714 13.17268 10.24523 -0.00025 0.000941 -0.000809 -P 1.46393 10.24531 13.17402 0.001425 -0.000909 0.001017 -P 7.31378 4.38023 1.44997 0.001024 -0.001541 0.000394 -P 7.31436 1.46154 4.3878 0.000667 0.000145 -0.002136 -P 4.38023 7.31378 1.44997 -0.001541 0.001024 0.000394 -P 4.38389 1.4542 7.31759 -0.002421 0.001401 0.00192 -P 1.46154 7.31436 4.3878 0.000145 0.000667 -0.002136 -P 1.4542 4.38389 7.31759 0.001401 -0.002421 0.00192 -P 16.12031 13.18188 13.19201 0.000942 -0.001027 0.000412 -P 13.18188 16.12031 13.19201 -0.001027 0.000942 0.000412 -P 13.1766 13.1766 16.09743 0.00116 0.00116 0.000418 -P 16.10066 4.38545 4.3885 -0.000332 0.000463 -0.000411 -P 4.38545 16.10066 4.3885 0.000463 -0.000332 -0.000411 -P 4.38468 4.38468 16.09743 -0.00116 -0.00116 0.000418 -P 13.17837 4.3829 1.45801 -0.000902 0.000902 0.000605 -P 13.17582 1.46061 4.3885 -0.000463 0.000332 -0.000411 -P 4.3829 13.17837 1.45801 0.000902 -0.000902 0.000605 -P 1.46061 13.17582 4.3885 0.000332 -0.000463 -0.000411 -P 4.37939 1.44096 13.19201 0.001027 -0.000942 0.000412 -P 1.44096 4.37939 13.19201 -0.000942 0.001027 0.000412 -P 16.12058 16.12058 10.26061 0.000213 0.000213 -0.000814 -P 16.10753 10.25057 16.10113 0.001814 0.000128 0.001974 -P 10.25057 16.10753 16.10113 0.000128 0.001814 0.001974 -P 16.11537 7.30889 1.44843 -0.000539 0.000556 0.00025 -P 16.09909 1.46218 7.3161 0.000403 -0.000403 0.000473 -P 7.30889 16.11537 1.44843 0.000556 -0.000539 0.00025 -P 1.46218 16.09909 7.3161 -0.000403 0.000403 0.000473 -P 7.31071 1.45374 16.10113 -0.000128 -0.001814 0.001974 -P 1.45374 7.31071 16.10113 -0.001814 -0.000128 0.001974 -P 10.25239 1.4459 1.44843 -0.000556 0.000539 0.00025 -P 1.4459 10.25239 1.44843 0.000539 -0.000556 0.00025 -P 1.44069 1.44069 10.26061 -0.000213 -0.000213 -0.000814 -P 16.09815 16.09815 4.38917 -0.000263 -0.000263 0.001826 -P 16.09314 4.38501 16.10508 -0.001134 0.001057 0.001419 -P 16.09804 13.1757 1.46511 0.000148 -0.001441 0.00046 -P 4.38501 16.09314 16.10508 0.001057 -0.001134 0.001419 -P 13.1757 16.09804 1.46511 -0.001441 0.000148 0.00046 -P 16.09649 1.46479 13.17984 -2.3e-5 2.3e-5 -0.000745 -P 13.17627 1.46813 16.10508 -0.001057 0.001134 0.001419 -P 1.46479 16.09649 13.17984 2.3e-5 -2.3e-5 -0.000745 -P 1.46813 13.17627 16.10508 0.001134 -0.001057 0.001419 -P 4.38557 1.46323 1.46511 0.001441 -0.000148 0.00046 -P 1.46323 4.38557 1.46511 -0.000148 0.001441 0.00046 -P 1.46313 1.46313 4.38917 0.000263 0.000263 0.001826 -P 16.10135 16.10135 16.10471 -0.000371 -0.000371 8.4e-5 -P 16.09893 1.46234 1.46688 -0.001257 0.001257 0.001678 -P 1.46234 16.09893 1.46688 0.001257 -0.001257 0.001678 -P 1.45992 1.45992 16.10471 0.000371 0.000371 8.4e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.29227936 stress="-5.7623 0.85841 0.0 0.85841 -5.7623 0.0 0.0 0.0 -5.59242" pbc="T T T" -In 9.82024 9.82024 7.97252 -0.005102 -0.005102 0.009381 -In 7.74103 7.74103 7.97252 0.005102 0.005102 0.009381 -In 11.85422 11.85422 8.89936 0.003764 0.003764 -0.003144 -In 11.74412 8.77343 11.74817 0.003211 -0.002272 0.003516 -In 8.77343 11.74412 11.74817 -0.002272 0.003211 0.003516 -In 11.79489 8.7885 5.76913 -0.001161 0.001258 0.001544 -In 11.71488 5.8464 8.79944 0.002858 -0.002858 0.001597 -In 8.7885 11.79489 5.76913 0.001258 -0.001161 0.001544 -In 8.78784 5.81715 11.74817 0.002272 -0.003211 0.003516 -In 5.8464 11.71488 8.79944 -0.002858 0.002858 0.001597 -In 5.81715 8.78784 11.74817 -0.003211 0.002272 0.003516 -In 8.77277 5.76639 5.76913 -0.001258 0.001161 0.001544 -In 5.76639 8.77277 5.76913 0.001161 -0.001258 0.001544 -In 5.70705 5.70705 8.89936 -0.003764 -0.003764 -0.003144 -In 14.64068 8.78893 8.77595 0.000274 -0.000647 0.002089 -In 8.78893 14.64068 8.77595 -0.000647 0.000274 0.002089 -In 8.78064 8.78064 14.63067 0.0 0.0 -0.003764 -In 8.78064 8.78064 2.9016 0.0 0.0 -0.001567 -In 8.77234 2.9206 8.77595 0.000647 -0.000274 0.002089 -In 2.9206 8.77234 8.77595 -0.000274 0.000647 0.002089 -In 14.67033 11.7049 11.74426 0.00219 -0.002038 0.00248 -In 11.7049 14.67033 11.74426 -0.002038 0.00219 0.00248 -In 11.71211 11.71211 14.63836 0.000662 0.000662 -0.001294 -In 14.64294 11.71295 5.85621 0.003022 0.001061 -0.002582 -In 11.71295 14.64294 5.85621 0.001061 0.003022 -0.002582 -In 14.6346 5.85357 11.70999 -0.002018 0.00117 -0.001389 -In 11.71181 5.84947 14.6413 -0.002412 0.002412 -0.00365 -In 5.85357 14.6346 11.70999 0.00117 -0.002018 -0.001389 -In 5.84947 11.71181 14.6413 0.002412 -0.002412 -0.00365 -In 14.64465 5.84812 5.85459 -0.001213 -0.000577 0.000223 -In 11.71575 11.71575 2.90241 -0.000336 -0.000336 -0.0002 -In 11.7077 2.92668 11.70999 -0.00117 0.002018 -0.001389 -In 5.84812 14.64465 5.85459 -0.000577 -0.001213 0.000223 -In 5.84917 5.84917 14.63836 -0.000662 -0.000662 -0.001294 -In 2.92668 11.7077 11.70999 0.002018 -0.00117 -0.001389 -In 11.71307 5.8482 2.90384 -0.000243 0.000243 -0.001566 -In 11.71315 2.91662 5.85459 0.000577 0.001213 0.000223 -In 5.8482 11.71307 2.90384 0.000243 -0.000243 -0.001566 -In 2.91662 11.71315 5.85459 0.001213 0.000577 0.000223 -In 5.85637 2.89094 11.74426 0.002038 -0.00219 0.00248 -In 2.89094 5.85637 11.74426 -0.00219 0.002038 0.00248 -In 5.84552 5.84552 2.90241 0.000336 0.000336 -0.0002 -In 5.84832 2.91833 5.85621 -0.001061 -0.003022 -0.002582 -In 2.91833 5.84832 5.85621 -0.003022 -0.001061 -0.002582 -In 14.68593 14.68593 8.77055 0.004195 0.004195 -0.001957 -In 14.65137 8.78081 14.65056 -1.5e-5 0.001573 -0.000268 -In 8.78081 14.65137 14.65056 0.001573 -1.5e-5 -0.000268 -In 14.66758 8.78876 2.89052 -0.001043 -0.000191 -7.1e-5 -In 14.63551 2.92576 8.77662 -0.002011 0.002011 -0.003023 -In 8.78876 14.66758 2.89052 -0.000191 -0.001043 -7.1e-5 -In 8.78046 2.90991 14.65056 -0.001573 1.5e-5 -0.000268 -In 2.92576 14.63551 8.77662 0.002011 -0.002011 -0.003023 -In 2.90991 8.78046 14.65056 1.5e-5 -0.001573 -0.000268 -In 8.77251 2.8937 2.89052 0.000191 0.001043 -7.1e-5 -In 2.8937 8.77251 2.89052 0.001043 0.000191 -7.1e-5 -In 2.87535 2.87535 8.77055 -0.004195 -0.004195 -0.001957 -In 0.00278 11.71021 8.78462 -0.000385 9.6e-5 -0.001447 -In 0.0 8.78064 11.71396 0.0 0.0 0.000714 -In 11.71021 0.00278 8.78462 9.6e-5 -0.000385 -0.001447 -In 8.78064 -0.0 11.71396 0.0 0.0 0.000714 -In 11.71222 8.7827 17.55485 0.000297 -0.001113 0.001353 -In 8.7827 11.71222 17.55485 -0.001113 0.000297 0.001353 -In 0.0 8.78064 5.85004 0.0 0.0 -0.000151 -In 17.55849 5.85106 8.78462 0.000385 -9.6e-5 -0.001447 -In 8.78064 -0.0 5.85004 0.0 0.0 -0.000151 -In 5.85106 17.55849 8.78462 -9.6e-5 0.000385 -0.001447 -In 8.77858 5.84905 17.55485 0.001113 -0.000297 0.001353 -In 5.84905 8.77858 17.55485 -0.000297 0.001113 0.001353 -In 14.64076 14.64076 14.64083 0.000308 0.000308 -0.000805 -In 14.63378 14.63378 2.92975 -0.000461 -0.000461 0.000288 -In 14.63319 2.92808 14.63736 -0.000171 0.000171 0.000514 -In 2.92808 14.63319 14.63736 0.000171 -0.000171 0.000514 -In 14.63647 2.92481 2.92757 -0.000631 0.000631 -0.000753 -In 2.92481 14.63647 2.92757 0.000631 -0.000631 -0.000753 -In 2.92051 2.92051 14.64083 -0.000308 -0.000308 -0.000805 -In 2.92749 2.92749 2.92975 0.000461 0.000461 0.000288 -In 0.00976 14.6362 11.71204 -0.000492 0.000346 -0.000206 -In 0.01412 11.71041 14.64465 -0.000472 0.000808 -0.000969 -In 14.6362 0.00976 11.71204 0.000346 -0.000492 -0.000206 -In 14.64231 11.71531 17.55587 0.000226 -0.000806 0.000898 -In 11.71041 0.01412 14.64465 0.000808 -0.000472 -0.000969 -In 11.71531 14.64231 17.55587 -0.000806 0.000226 0.000898 -In 0.00236 14.63924 5.85023 0.000299 -0.000499 0.000227 -In 14.63924 0.00236 5.85023 -0.000499 0.000299 0.000227 -In 17.54716 5.85087 14.64465 0.000472 -0.000808 -0.000969 -In 14.63527 5.85201 0.00044 -0.000985 -0.000492 0.001137 -In 17.55948 11.71266 2.92656 0.00049 -0.00105 -0.001525 -In 5.85087 17.54716 14.64465 -0.000808 0.000472 -0.000969 -In 5.85201 14.63527 0.00044 -0.000492 -0.000985 0.001137 -In 11.71266 17.55948 2.92656 -0.00105 0.00049 -0.001525 -In 17.55152 2.92507 11.71204 0.000492 -0.000346 -0.000206 -In 11.70927 2.926 0.00044 0.000492 0.000985 0.001137 -In 0.00179 5.84861 2.92656 -0.00049 0.00105 -0.001525 -In 2.92507 17.55152 11.71204 -0.000346 0.000492 -0.000206 -In 17.55891 2.92203 5.85023 -0.000299 0.000499 0.000227 -In 2.926 11.70927 0.00044 0.000985 0.000492 0.001137 -In 5.84861 0.00179 2.92656 0.00105 -0.00049 -0.001525 -In 2.92203 17.55891 5.85023 0.000499 -0.000299 0.000227 -In 5.84596 2.91896 17.55587 0.000806 -0.000226 0.000898 -In 2.91896 5.84596 17.55587 -0.000226 0.000806 0.000898 -In 0.0 -0.0 8.77721 0.0 0.0 -0.000696 -In 0.0 8.78064 17.55186 0.0 0.0 0.002756 -In 8.78064 -0.0 17.55186 0.0 0.0 0.002756 -In 0.0 -0.0 14.63829 0.0 0.0 -0.000504 -In 0.00145 14.63693 0.00408 4.4e-5 -0.000502 -5.0e-6 -In 14.63693 0.00145 0.00408 -0.000502 4.4e-5 -5.0e-6 -In 0.0 -0.0 2.92818 0.0 0.0 9.9e-5 -In 17.55983 2.92434 0.00408 -4.4e-5 0.000502 -5.0e-6 -In 2.92434 17.55983 0.00408 0.000502 -4.4e-5 -5.0e-6 -P 10.36782 10.36782 10.38563 0.008719 0.008719 0.003958 -P 10.32163 7.23965 7.19986 9.1e-5 -9.1e-5 0.00011 -P 7.23965 10.32163 7.19986 -9.1e-5 9.1e-5 0.00011 -P 7.19346 7.19346 10.38563 -0.008719 -0.008719 0.003958 -P 13.17099 10.27698 7.34269 0.000774 -0.001583 -0.001661 -P 13.17783 7.32369 10.24605 -0.000225 0.000175 0.00136 -P 10.27698 13.17099 7.34269 -0.001583 0.000774 -0.001661 -P 10.25053 7.31074 13.17895 -0.00044 0.00044 -0.003253 -P 7.32369 13.17783 10.24605 0.000175 -0.000225 0.00136 -P 7.31074 10.25053 13.17895 0.00044 -0.00044 -0.003253 -P 10.25035 10.25035 4.35803 0.00025 0.00025 -0.001934 -P 10.23758 4.38345 10.24605 -0.000175 0.000225 0.00136 -P 4.38345 10.23758 10.24605 0.000225 -0.000175 0.00136 -P 7.31093 7.31093 4.35803 -0.00025 -0.00025 -0.001934 -P 7.2843 4.39029 7.34269 0.001583 -0.000774 -0.001661 -P 4.39029 7.2843 7.34269 -0.000774 0.001583 -0.001661 -P 13.287 13.287 10.33005 0.004166 0.004166 -0.000608 -P 13.19815 10.24889 13.19965 0.001107 -0.001377 0.000518 -P 10.24889 13.19815 13.19965 -0.001377 0.001107 0.000518 -P 13.22639 7.29674 4.3324 -0.001508 0.001046 0.001486 -P 13.17047 4.3908 7.31445 -0.000508 0.000508 -0.00023 -P 7.29674 13.22639 4.3324 0.001046 -0.001508 0.001486 -P 4.3908 13.17047 7.31445 0.000508 -0.000508 -0.00023 -P 7.31239 4.36312 13.19965 0.001377 -0.001107 0.000518 -P 4.36312 7.31239 13.19965 -0.001107 0.001377 0.000518 -P 10.26454 4.33489 4.3324 -0.001046 0.001508 0.001486 -P 4.33489 10.26454 4.3324 0.001508 -0.001046 0.001486 -P 4.27427 4.27427 10.33005 -0.004166 -0.004166 -0.000608 -P 16.10187 10.24615 10.24907 0.001126 0.000613 3.4e-5 -P 10.24615 16.10187 10.24907 0.000613 0.001126 3.4e-5 -P 10.245 10.245 16.09465 9.3e-5 9.3e-5 -0.000592 -P 16.10002 7.3178 7.3175 0.00054 -0.000562 -0.000474 -P 13.16973 13.16973 4.39081 0.000567 0.000567 -0.001121 -P 13.17147 4.38981 13.17202 -0.000349 0.000349 -0.00088 -P 7.3178 16.10002 7.3175 -0.000562 0.00054 -0.000474 -P 7.31627 7.31627 16.09465 -9.3e-5 -9.3e-5 -0.000592 -P 4.38981 13.17147 13.17202 0.000349 -0.000349 -0.00088 -P 10.24745 7.31383 1.45133 0.00013 -0.00013 -0.001057 -P 7.31383 10.24745 1.45133 -0.00013 0.00013 -0.001057 -P 10.24347 1.46126 7.3175 0.000562 -0.00054 -0.000474 -P 7.31513 1.45941 10.24907 -0.000613 -0.001126 3.4e-5 -P 1.46126 10.24347 7.3175 -0.00054 0.000562 -0.000474 -P 1.45941 7.31513 10.24907 -0.001126 -0.000613 3.4e-5 -P 4.39154 4.39154 4.39081 -0.000567 -0.000567 -0.001121 -P 16.1068 13.17749 7.31773 0.001377 1.5e-5 -0.000543 -P 13.17749 16.1068 7.31773 1.5e-5 0.001377 -0.000543 -P 16.09719 7.31601 13.17404 -0.000329 -0.000943 -0.001027 -P 13.17679 7.31564 16.09944 -0.0008 -0.000532 -0.00025 -P 7.31601 16.09719 13.17404 -0.000943 -0.000329 -0.001027 -P 7.31564 13.17679 16.09944 -0.000532 -0.0008 -0.00025 -P 16.0997 10.24686 4.38762 0.002347 -0.001119 -0.001363 -P 16.09417 4.38857 10.24514 -0.000378 0.000301 -0.001168 -P 10.24686 16.0997 4.38762 -0.001119 0.002347 -0.001363 -P 10.24563 4.38448 16.09944 0.000532 0.0008 -0.00025 -P 4.38857 16.09417 10.24514 0.000301 -0.000378 -0.001168 -P 4.38448 10.24563 16.09944 0.0008 0.000532 -0.00025 -P 13.18105 10.24742 1.45006 0.000166 0.000164 -0.000504 -P 10.24742 13.18105 1.45006 0.000164 0.000166 -0.000504 -P 13.1727 1.4671 10.24514 -0.000301 0.000378 -0.001168 -P 10.24526 1.46408 13.17404 0.000943 0.000329 -0.001027 -P 1.4671 13.1727 10.24514 0.000378 -0.000301 -0.001168 -P 1.46408 10.24526 13.17404 0.000329 0.000943 -0.001027 -P 7.31385 4.38022 1.45006 -0.000164 -0.000166 -0.000504 -P 7.31442 1.46157 4.38762 0.001119 -0.002347 -0.001363 -P 4.38022 7.31385 1.45006 -0.000166 -0.000164 -0.000504 -P 4.38378 1.45447 7.31773 -1.5e-5 -0.001377 -0.000543 -P 1.46157 7.31442 4.38762 -0.002347 0.001119 -0.001363 -P 1.45447 4.38378 7.31773 -0.001377 -1.5e-5 -0.000543 -P 16.12034 13.18188 13.19196 0.000609 -0.00013 -0.000222 -P 13.18188 16.12034 13.19196 -0.00013 0.000609 -0.000222 -P 13.17671 13.17671 16.09755 0.00019 0.00019 0.000463 -P 16.1006 4.38558 4.38843 8.7e-5 0.000218 0.001078 -P 4.38558 16.1006 4.38843 0.000218 8.7e-5 0.001078 -P 4.38456 4.38456 16.09755 -0.00019 -0.00019 0.000463 -P 13.17824 4.38304 1.45818 -0.00058 0.00058 6.2e-5 -P 13.17569 1.46067 4.38843 -0.000218 -8.7e-5 0.001078 -P 4.38304 13.17824 1.45818 0.00058 -0.00058 6.2e-5 -P 1.46067 13.17569 4.38843 -8.7e-5 -0.000218 0.001078 -P 4.3794 1.44093 13.19196 0.00013 -0.000609 -0.000222 -P 1.44093 4.3794 13.19196 -0.000609 0.00013 -0.000222 -P 16.12061 16.12061 10.26044 0.001919 0.001919 -0.000556 -P 16.10768 10.25052 16.10133 0.001111 -1.3e-5 0.001071 -P 10.25052 16.10768 16.10133 -1.3e-5 0.001111 0.001071 -P 16.11519 7.30901 1.44856 -0.001097 0.000699 0.000729 -P 16.09906 1.46221 7.31614 -0.001191 0.001191 -0.000485 -P 7.30901 16.11519 1.44856 0.000699 -0.001097 0.000729 -P 1.46221 16.09906 7.31614 0.001191 -0.001191 -0.000485 -P 7.31075 1.4536 16.10133 1.3e-5 -0.001111 0.001071 -P 1.4536 7.31075 16.10133 -0.001111 1.3e-5 0.001071 -P 10.25227 1.44608 1.44856 -0.000699 0.001097 0.000729 -P 1.44608 10.25227 1.44856 0.001097 -0.000699 0.000729 -P 1.44066 1.44066 10.26044 -0.001919 -0.001919 -0.000556 -P 16.09812 16.09812 4.38932 -0.000298 -0.000298 0.001614 -P 16.09307 4.38514 16.10518 -0.000326 0.001221 -5.9e-5 -P 16.09805 13.17559 1.46515 -5.8e-5 -0.000449 0.000644 -P 4.38514 16.09307 16.10518 0.001221 -0.000326 -5.9e-5 -P 13.17559 16.09805 1.46515 -0.000449 -5.8e-5 0.000644 -P 16.09646 1.46481 13.17977 -3.0e-5 3.0e-5 -0.000717 -P 13.17614 1.46821 16.10518 -0.001221 0.000326 -5.9e-5 -P 1.46481 16.09646 13.17977 3.0e-5 -3.0e-5 -0.000717 -P 1.46821 13.17614 16.10518 0.000326 -0.001221 -5.9e-5 -P 4.38568 1.46322 1.46515 0.000449 5.8e-5 0.000644 -P 1.46322 4.38568 1.46515 5.8e-5 0.000449 0.000644 -P 1.46316 1.46316 4.38932 0.000298 0.000298 0.001614 -P 16.10132 16.10132 16.10471 9.8e-5 9.8e-5 -0.000123 -P 16.09884 1.46244 1.46699 -0.000263 0.000263 0.00055 -P 1.46244 16.09884 1.46699 0.000263 -0.000263 0.00055 -P 1.45996 1.45996 16.10471 -9.8e-5 -9.8e-5 -0.000123 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.12949662 stress="-5.20838 1.33195 1.2699 1.33195 -5.20838 1.2699 1.2699 1.2699 -5.79744" pbc="T T T" -In 9.75568 9.75568 7.97524 -0.108725 -0.108725 -0.468483 -In 10.44323 10.44323 10.41672 0.193442 0.193442 0.451639 -In 10.24976 6.96549 7.14555 -0.018849 -0.045887 -0.012599 -In 6.96549 10.24976 7.14555 -0.045887 -0.018849 -0.012599 -In 7.29976 7.29976 10.25094 -0.04097 -0.04097 -0.004251 -In 13.2185 10.32149 7.38084 -0.018717 -0.002376 0.007745 -In 13.17857 7.34782 10.24069 0.004306 -0.020361 0.000574 -In 10.32149 13.2185 7.38084 -0.002376 -0.018717 0.007745 -In 10.25285 7.32945 13.18679 -0.008798 -0.007274 0.001121 -In 7.34782 13.17857 10.24069 -0.020361 0.004306 0.000574 -In 7.32945 10.25285 13.18679 -0.007274 -0.008798 0.001121 -In 10.23284 10.23284 4.39851 0.003371 0.003371 -0.006978 -In 10.22935 4.37034 10.25634 -0.001067 -0.001959 0.000952 -In 4.37034 10.22935 10.25634 -0.001959 -0.001067 0.000952 -In 7.29601 7.29601 4.37175 -0.005906 -0.005906 -0.003056 -In 7.26077 4.36769 7.32059 0.006923 0.005123 0.008717 -In 4.36769 7.26077 7.32059 0.005123 0.006923 0.008717 -In 13.34638 13.34638 10.31122 0.016635 0.016635 0.034498 -In 13.21758 10.27153 13.20787 0.00532 0.027002 0.002322 -In 10.27153 13.21758 13.20787 0.027002 0.00532 0.002322 -In 13.16457 7.3302 4.42528 0.005772 -0.017955 -0.011632 -In 13.19344 4.36154 7.3137 -0.013861 -0.002895 -0.005364 -In 7.3302 13.16457 4.42528 -0.017955 0.005772 -0.011632 -In 4.36154 13.19344 7.3137 -0.002895 -0.013861 -0.005364 -In 7.3151 4.40081 13.16509 0.001216 -0.000355 -0.00387 -In 4.40081 7.3151 13.16509 -0.000355 0.001216 -0.00387 -In 10.26142 4.26499 4.27108 0.025356 -0.01564 -0.006683 -In 4.26499 10.26142 4.27108 -0.01564 0.025356 -0.006683 -In 4.33445 4.33445 10.24922 -0.009174 -0.009174 0.025131 -In 16.11566 10.26087 10.26251 0.000709 0.003155 0.001337 -In 10.26087 16.11566 10.26251 0.003155 0.000709 0.001337 -In 10.25155 10.25155 16.10619 0.001566 0.001566 0.000778 -In 16.10517 7.31556 7.31959 0.004942 0.003257 0.00184 -In 13.17763 13.17763 4.39195 0.001281 0.001281 -0.005049 -In 13.1695 4.39738 13.16938 0.000466 -0.002781 -8.5e-5 -In 7.31556 16.10517 7.31959 0.003257 0.004942 0.00184 -In 7.31807 7.31807 16.10326 0.001454 0.001454 -0.003857 -In 4.39738 13.1695 13.16938 -0.002781 0.000466 -8.5e-5 -In 10.24515 7.30977 1.47025 0.00275 0.00488 -0.005377 -In 7.30977 10.24515 1.47025 0.00488 0.00275 -0.005377 -In 10.24144 1.46595 7.31431 0.003296 -0.000559 0.004495 -In 7.31265 1.46702 10.24981 0.004223 0.003014 0.000929 -In 1.46595 10.24144 7.31431 -0.000559 0.003296 0.004495 -In 1.46702 7.31265 10.24981 0.003014 0.004223 0.000929 -In 4.37723 4.37723 4.37707 0.001904 0.001904 0.000806 -In 16.12063 13.18734 7.31852 -0.001078 -0.00354 0.002554 -In 13.18734 16.12063 7.31852 -0.00354 -0.001078 0.002554 -In 16.09548 7.31707 13.16585 0.001824 -0.001686 -0.003698 -In 13.17237 7.3251 16.10109 -0.003004 -0.001672 0.001308 -In 7.31707 16.09548 13.16585 -0.001686 0.001824 -0.003698 -In 7.3251 13.17237 16.10109 -0.001672 -0.003004 0.001308 -In 16.10503 10.24573 4.38474 0.003056 0.001838 0.005907 -In 16.10042 4.392 10.24396 0.001007 -0.00083 0.002435 -In 10.24573 16.10503 4.38474 0.001838 0.003056 0.005907 -In 10.24326 4.39212 16.09684 -0.000661 -7.8e-5 0.000412 -In 4.392 16.10042 10.24396 -0.00083 0.001007 0.002435 -In 4.39212 10.24326 16.09684 -7.8e-5 -0.000661 0.000412 -In 13.16826 10.24505 1.47133 -0.005857 0.003249 -0.002843 -In 10.24505 13.16826 1.47133 0.003249 -0.005857 -0.002843 -In 13.17612 1.46397 10.2531 -0.003005 -0.002542 0.00164 -In 10.24377 1.46421 13.1832 0.000785 -4.8e-5 -0.003556 -In 1.46397 13.17612 10.2531 -0.002542 -0.003005 0.00164 -In 1.46421 10.24377 13.1832 -4.8e-5 0.000785 -0.003556 -In 7.30627 4.37673 1.4412 0.001993 0.001288 0.001922 -In 7.30763 1.44687 4.38113 0.001896 0.000823 0.002532 -In 4.37673 7.30627 1.4412 0.001288 0.001993 0.001922 -In 4.3748 1.44634 7.31025 0.00535 0.001116 0.004766 -In 1.44687 7.30763 4.38113 0.000823 0.001896 0.002532 -In 1.44634 4.3748 7.31025 0.001116 0.00535 0.004766 -In 16.13474 13.18741 13.20499 -0.000494 0.010003 0.000525 -In 13.18741 16.13474 13.20499 0.010003 -0.000494 0.000525 -In 13.18119 13.18119 16.11053 0.000972 0.000972 -0.005006 -In 16.08943 4.38697 4.38344 0.00184 -0.002192 -0.003677 -In 4.38697 16.08943 4.38344 -0.002192 0.00184 -0.003677 -In 4.38435 4.38435 16.086 0.00336 0.00336 -0.002459 -In 13.17272 4.40373 1.46028 0.005241 -0.007018 0.000425 -In 13.18115 1.4557 4.38033 -0.004701 0.004443 -0.00056 -In 4.40373 13.17272 1.46028 -0.007018 0.005241 0.000425 -In 1.4557 13.18115 4.38033 0.004443 -0.004701 -0.00056 -In 4.39613 1.45895 13.17808 -0.002342 0.00594 -0.004527 -In 1.45895 4.39613 13.17808 0.00594 -0.002342 -0.004527 -In 16.1598 16.1598 10.26525 0.002254 0.002254 0.019272 -In 16.09714 10.25036 16.10279 -0.000561 0.014232 -0.002007 -In 10.25036 16.09714 16.10279 0.014232 -0.000561 -0.002007 -In 16.08843 7.32025 1.46703 0.002326 -0.008364 -0.002727 -In 16.10394 1.46132 7.31125 -0.003259 -0.002154 0.001634 -In 7.32025 16.08843 1.46703 -0.008364 0.002326 -0.002727 -In 1.46132 16.10394 7.31125 -0.002154 -0.003259 0.001634 -In 7.31832 1.46048 16.08701 -0.003667 0.003914 -0.002196 -In 1.46048 7.31832 16.08701 0.003914 -0.003667 -0.002196 -In 10.25152 1.42296 1.41652 0.013503 0.000156 0.00125 -In 1.42296 10.25152 1.41652 0.000156 0.013503 0.00125 -In 1.46485 1.46485 10.2539 -0.000325 -0.000325 0.015547 -In 16.10004 16.10004 4.38211 0.000755 0.000755 -0.001046 -In 16.09719 4.3984 16.10019 0.003246 -0.003717 0.00063 -In 16.09864 13.17537 1.46172 0.003551 0.001246 -0.001959 -In 4.3984 16.09719 16.10019 -0.003717 0.003246 0.00063 -In 13.17537 16.09864 1.46172 0.001246 0.003551 -0.001959 -In 16.10567 1.48076 13.1824 0.002559 -0.005181 -0.001031 -In 13.17818 1.48234 16.10705 0.005126 -0.004173 -0.001024 -In 1.48076 16.10567 13.1824 -0.005181 0.002559 -0.001031 -In 1.48234 13.17818 16.10705 -0.004173 0.005126 -0.001024 -In 4.38908 1.45701 1.45657 -0.001345 0.000399 -0.000741 -In 1.45701 4.38908 1.45657 0.000399 -0.001345 -0.000741 -In 1.46056 1.46056 4.38426 -0.000645 -0.000645 -0.004838 -In 16.10688 16.10688 16.1065 -0.000311 -0.000311 -0.004045 -In 16.09816 1.46701 1.46207 0.001831 -0.000246 -0.000795 -In 1.46701 16.09816 1.46207 -0.000246 0.001831 -0.000795 -In 1.46529 1.46529 16.0992 0.001249 0.001249 -0.000881 -P 7.93062 7.93062 7.91168 0.066949 0.066949 0.01191 -P 11.91307 11.91307 8.88713 -0.044493 -0.044493 -0.02084 -P 11.76571 8.79004 11.76707 -0.027456 0.010129 -0.028948 -P 8.79004 11.76571 11.76707 0.010129 -0.027456 -0.028948 -P 11.6703 8.80452 5.96093 -0.024278 0.010929 0.033865 -P 11.7336 5.81335 8.80673 -0.00289 0.013133 -0.011862 -P 8.80452 11.6703 5.96093 0.010929 -0.024278 0.033865 -P 8.79448 5.8716 11.71069 -0.003729 0.007201 -0.005122 -P 5.81335 11.7336 8.80673 0.013133 -0.00289 -0.011862 -P 5.8716 8.79448 11.71069 0.007201 -0.003729 -0.005122 -P 8.72639 5.64981 5.67712 -0.01628 0.024543 0.015153 -P 5.64981 8.72639 5.67712 0.024543 -0.01628 0.015153 -P 5.78307 5.78307 8.81861 0.024357 0.024357 -0.034982 -P 14.6576 8.79404 8.79039 -0.001215 0.001022 0.000757 -P 8.79404 14.6576 8.79039 0.001022 -0.001215 0.000757 -P 8.78659 8.78659 14.64597 0.000234 0.000234 -0.000131 -P 8.77313 8.77313 2.93481 0.000433 0.000433 0.005363 -P 8.76911 2.92794 8.77325 8.8e-5 0.000751 -0.000136 -P 2.92794 8.76911 8.77325 0.000751 8.8e-5 -0.000136 -P 14.68005 11.73703 11.73985 -0.008455 -0.004748 -0.005528 -P 11.73703 14.68005 11.73985 -0.004748 -0.008455 -0.005528 -P 11.71879 11.71879 14.64788 -0.002099 -0.002099 0.001275 -P 14.65507 11.72517 5.84806 -0.002511 0.002856 0.007457 -P 11.72517 14.65507 5.84806 0.002856 -0.002511 0.007457 -P 14.62761 5.85789 11.69714 -0.000303 0.004886 0.00239 -P 11.71127 5.85774 14.63961 0.002724 0.003651 -0.001515 -P 5.85789 14.62761 11.69714 0.004886 -0.000303 0.00239 -P 5.85774 11.71127 14.63961 0.003651 0.002724 -0.001515 -P 14.63857 5.84996 5.86298 -0.008669 0.011811 0.000771 -P 11.70386 11.70386 2.94618 -0.00373 -0.00373 0.006635 -P 11.70692 2.92254 11.71618 0.0018 0.002679 -0.001864 -P 5.84996 14.63857 5.86298 0.011811 -0.008669 0.000771 -P 5.85651 5.85651 14.63655 0.00117 0.00117 0.00271 -P 2.92254 11.70692 11.71618 0.002679 0.0018 -0.001864 -P 11.71371 5.85538 2.93525 -0.003942 0.00902 0.013054 -P 11.7164 2.91071 5.8433 -0.001012 0.004826 -0.002543 -P 5.85538 11.71371 2.93525 0.00902 -0.003942 0.013054 -P 2.91071 11.7164 5.8433 0.004826 -0.001012 -0.002543 -P 5.84875 2.92418 11.71555 -0.001371 0.003288 -0.003848 -P 2.92418 5.84875 11.71555 0.003288 -0.001371 -0.003848 -P 5.83566 5.83566 2.9003 -0.002939 -0.002939 -0.000533 -P 5.82978 2.90041 5.83757 -0.003104 -0.002458 -0.006443 -P 2.90041 5.82978 5.83757 -0.002458 -0.003104 -0.006443 -P 14.73767 14.73767 8.7654 -0.011009 -0.011009 -0.008619 -P 14.65296 8.77966 14.64823 -0.008344 -0.006635 -0.005527 -P 8.77966 14.65296 14.64823 -0.006635 -0.008344 -0.005527 -P 14.62706 8.78278 2.93755 -0.012876 -0.00057 0.015766 -P 14.64672 2.91297 8.78627 -0.000172 0.004307 -0.000556 -P 8.78278 14.62706 2.93755 -0.00057 -0.012876 0.015766 -P 8.77756 2.93541 14.63097 5.0e-5 0.001731 0.001611 -P 2.91297 14.64672 8.78627 0.004307 -0.000172 -0.000556 -P 2.93541 8.77756 14.63097 0.001731 5.0e-5 0.001611 -P 8.75716 2.84976 2.84936 -0.007366 0.005687 0.00318 -P 2.84976 8.75716 2.84936 0.005687 -0.007366 0.00318 -P 2.89682 2.89682 8.76602 0.006286 0.006286 -0.008582 -P 0.00956 11.71192 8.78165 0.000206 -0.00019 -0.001998 -P 0.00722 8.78107 11.71398 -0.000356 -0.002667 -0.001483 -P 11.71192 0.00956 8.78165 -0.00019 0.000206 -0.001998 -P 8.78107 0.00722 11.71398 -0.002667 -0.000356 -0.001483 -P 11.70598 8.7813 0.00829 -0.000644 -0.001342 0.00342 -P 8.7813 11.70598 0.00829 -0.001342 -0.000644 0.00342 -P 0.00011 8.78041 5.85183 -0.001365 -0.000736 -0.00045 -P 0.00388 5.85243 8.78225 -0.000526 -0.00092 -0.002426 -P 8.78041 0.00011 5.85183 -0.000736 -0.001365 -0.00045 -P 5.85243 0.00388 8.78225 -0.00092 -0.000526 -0.002426 -P 8.78105 5.85303 0.00228 -0.001195 0.000545 0.002695 -P 5.85303 8.78105 0.00228 0.000545 -0.001195 0.002695 -P 14.64452 14.64452 14.64775 7.0e-5 7.0e-5 0.003084 -P 14.63619 14.63619 2.92293 -0.002135 -0.002135 0.001904 -P 14.6352 2.94042 14.63617 -0.002649 -0.00045 -0.000224 -P 2.94042 14.6352 14.63617 -0.00045 -0.002649 -0.000224 -P 14.62898 2.92992 2.91816 -0.000985 0.000226 0.000913 -P 2.92992 14.62898 2.91816 0.000226 -0.000985 0.000913 -P 2.92301 2.92301 14.62784 -0.00062 -0.00062 0.001167 -P 2.9182 2.9182 2.91269 -0.000587 -0.000587 -0.001019 -P 0.01715 14.64832 11.7215 -0.001602 0.001965 -0.00183 -P 0.01884 11.70997 14.65785 -0.001109 -0.003476 0.001685 -P 14.64832 0.01715 11.7215 0.001965 -0.001602 -0.00183 -P 14.63304 11.70774 0.00886 -6.7e-5 -0.002842 0.001966 -P 11.70997 0.01884 14.65785 -0.003476 -0.001109 0.001685 -P 11.70774 14.63304 0.00886 -0.002842 -6.7e-5 0.001966 -P 0.00467 14.64478 5.84266 -6.2e-5 0.00115 0.000548 -P 14.64478 0.00467 5.84266 0.00115 -6.2e-5 0.000548 -P 17.55409 5.85605 14.63213 -0.000471 0.002977 0.000108 -P 14.63353 5.86004 17.55913 0.000199 0.002348 0.000837 -P 17.55996 11.71065 2.91887 -0.001711 -0.002845 -0.001269 -P 5.85605 17.55409 14.63213 0.002977 -0.000471 0.000108 -P 5.86004 14.63353 17.55913 0.002348 0.000199 0.000837 -P 11.71065 17.55996 2.91887 -0.002845 -0.001711 -0.001269 -P 0.00301 2.93414 11.71044 0.000634 -2.5e-5 -0.002444 -P 11.708 2.93613 0.00172 -0.004384 0.001474 0.004254 -P 17.5478 5.84704 2.91925 7.9e-5 0.000215 -0.002202 -P 2.93414 0.00301 11.71044 -2.5e-5 0.000634 -0.002444 -P 17.55179 2.92129 5.84086 -0.002147 0.001747 -0.000907 -P 2.93613 11.708 0.00172 0.001474 -0.004384 0.004254 -P 5.84704 17.5478 2.91925 0.000215 7.9e-5 -0.002202 -P 2.92129 17.55179 5.84086 0.001747 -0.002147 -0.000907 -P 5.84444 2.91625 17.5436 0.000168 -0.0011 -0.000745 -P 2.91625 5.84444 17.5436 -0.0011 0.000168 -0.000745 -P 0.0271 0.0271 8.77165 -0.001451 -0.001451 -0.007959 -P 17.54134 8.77001 17.54206 -0.004578 -0.003945 0.003733 -P 8.77001 17.54134 17.54206 -0.003945 -0.004578 0.003733 -P 0.00461 0.00461 14.63633 0.000454 0.000454 -0.000524 -P 0.00568 14.63562 0.00104 -0.000109 -0.002374 0.001989 -P 14.63562 0.00568 0.00104 -0.002374 -0.000109 0.001989 -P 0.00014 0.00014 2.91967 -0.000832 -0.000832 -0.000874 -P 17.55738 2.92734 17.55628 -0.000359 -0.00042 -0.001157 -P 2.92734 17.55738 17.55628 -0.00042 -0.000359 -0.001157 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.14619116 stress="-5.09497 1.29297 1.21192 1.29297 -5.09497 1.21191 1.21192 1.21191 -5.94117" pbc="T T T" -In 9.75044 9.75044 7.95264 0.049183 0.049183 -0.117407 -In 10.45256 10.45256 10.4385 0.119693 0.119693 0.030689 -In 10.24885 6.96328 7.14494 -0.000152 -0.062777 -0.008336 -In 6.96328 10.24885 7.14494 -0.062777 -0.000152 -0.008336 -In 7.29778 7.29778 10.25073 -0.02934 -0.02934 -0.008811 -In 13.2176 10.32138 7.38122 -0.01185 -0.005297 0.009133 -In 13.17878 7.34684 10.24072 0.004858 -0.011066 -0.009366 -In 10.32138 13.2176 7.38122 -0.005297 -0.01185 0.009133 -In 10.25243 7.3291 13.18684 -0.009354 -0.005348 0.003516 -In 7.34684 13.17878 10.24072 -0.011066 0.004858 -0.009366 -In 7.3291 10.25243 13.18684 -0.005348 -0.009354 0.003516 -In 10.23301 10.23301 4.39817 0.002728 0.002728 -0.01464 -In 10.2293 4.37025 10.25639 0.000682 0.00091 -0.001125 -In 4.37025 10.2293 10.25639 0.00091 0.000682 -0.001125 -In 7.29573 7.29573 4.3716 -0.004158 -0.004158 -0.004954 -In 7.2611 4.36794 7.32101 0.005502 -0.000114 -0.000401 -In 4.36794 7.2611 7.32101 -0.000114 0.005502 -0.000401 -In 13.34719 13.34719 10.31288 -0.003664 -0.003664 -0.001942 -In 13.21783 10.27284 13.20798 0.004905 0.011871 0.004744 -In 10.27284 13.21783 13.20798 0.011871 0.004905 0.004744 -In 13.16485 7.32934 4.42472 -0.001329 -0.01031 -0.003604 -In 13.19277 4.3614 7.31344 -0.00757 -0.000426 -0.003401 -In 7.32934 13.16485 4.42472 -0.01031 -0.001329 -0.003604 -In 4.3614 13.19277 7.31344 -0.000426 -0.00757 -0.003401 -In 7.31516 4.4008 13.1649 0.001293 0.000423 -0.001492 -In 4.4008 7.31516 13.1649 0.000423 0.001293 -0.001492 -In 10.26264 4.26424 4.27076 0.005281 -0.002855 0.002023 -In 4.26424 10.26264 4.27076 -0.002855 0.005281 0.002023 -In 4.33401 4.33401 10.25043 0.003689 0.003689 0.004462 -In 16.11569 10.26102 10.26258 0.000816 0.0 -0.001508 -In 10.26102 16.11569 10.26258 0.0 0.000816 -0.001508 -In 10.25163 10.25163 16.10623 -0.000706 -0.000706 0.003079 -In 16.1054 7.31572 7.31968 0.00223 0.003081 0.002001 -In 13.17769 13.17769 4.39171 0.000842 0.000842 -0.001047 -In 13.16952 4.39724 13.16937 0.000345 -0.002241 0.000478 -In 7.31572 16.1054 7.31968 0.003081 0.00223 0.002001 -In 7.31814 7.31814 16.10308 0.00053 0.00053 -0.000731 -In 4.39724 13.16952 13.16937 -0.002241 0.000345 0.000478 -In 10.24528 7.31 1.46999 0.000166 0.003132 -0.001649 -In 7.31 10.24528 1.46999 0.003132 0.000166 -0.001649 -In 10.2416 1.46592 7.31453 0.001093 -0.000566 0.001576 -In 7.31285 1.46717 10.24986 0.00167 0.001214 -0.000976 -In 1.46592 10.2416 7.31453 -0.000566 0.001093 0.001576 -In 1.46717 7.31285 10.24986 0.001214 0.00167 -0.000976 -In 4.37732 4.37732 4.37711 0.000149 0.000149 8.5e-5 -In 16.12058 13.18717 7.31865 -0.000748 -0.001386 0.000655 -In 13.18717 16.12058 7.31865 -0.001386 -0.000748 0.000655 -In 16.09557 7.31699 13.16567 0.002272 0.000321 -0.000778 -In 13.17222 7.32502 16.10116 -0.001755 -0.000741 0.002197 -In 7.31699 16.09557 13.16567 0.000321 0.002272 -0.000778 -In 7.32502 13.17222 16.10116 -0.000741 -0.001755 0.002197 -In 16.10518 10.24582 4.38502 -0.000618 0.001646 0.006151 -In 16.10047 4.39196 10.24407 0.000518 2.5e-5 -0.000821 -In 10.24582 16.10518 4.38502 0.001646 -0.000618 0.006151 -In 10.24323 4.39212 16.09686 -0.001291 0.000983 0.000672 -In 4.39196 16.10047 10.24407 2.5e-5 0.000518 -0.000821 -In 4.39212 10.24323 16.09686 0.000983 -0.001291 0.000672 -In 13.16798 10.24521 1.47119 -0.003661 0.001054 0.000701 -In 10.24521 13.16798 1.47119 0.001054 -0.003661 0.000701 -In 13.17598 1.46385 10.25318 -0.00109 -0.000855 -0.000675 -In 10.24381 1.46421 13.18303 -0.000319 0.000653 -0.00224 -In 1.46385 13.17598 10.25318 -0.000855 -0.00109 -0.000675 -In 1.46421 10.24381 13.18303 0.000653 -0.000319 -0.00224 -In 7.30637 4.37679 1.44129 4.3e-5 0.000951 0.000833 -In 7.30772 1.44691 4.38125 0.000794 0.000107 0.001536 -In 4.37679 7.30637 1.44129 0.000951 4.3e-5 0.000833 -In 4.37506 1.44639 7.31048 0.003521 0.000384 0.000729 -In 1.44691 7.30772 4.38125 0.000107 0.000794 0.001536 -In 1.44639 4.37506 7.31048 0.000384 0.003521 0.000729 -In 16.13471 13.18789 13.20502 -0.000455 0.004639 0.000499 -In 13.18789 16.13471 13.20502 0.004639 -0.000455 0.000499 -In 13.18124 13.18124 16.11029 0.001369 0.001369 -4.5e-5 -In 16.08952 4.38686 4.38326 4.9e-5 0.000959 -0.000908 -In 4.38686 16.08952 4.38326 0.000959 4.9e-5 -0.000908 -In 4.38451 4.38451 16.08588 0.002188 0.002188 -0.000437 -In 13.17297 4.40339 1.4603 0.002035 -0.001535 0.002065 -In 13.18093 1.45591 4.3803 -0.002047 0.001051 -0.000107 -In 4.40339 13.17297 1.4603 -0.001535 0.002035 0.002065 -In 1.45591 13.18093 4.3803 0.001051 -0.002047 -0.000107 -In 4.39601 1.45924 13.17786 -0.000733 0.003261 -0.001713 -In 1.45924 4.39601 13.17786 0.003261 -0.000733 -0.001713 -In 16.15991 16.15991 10.26618 -0.001091 -0.001091 0.003459 -In 16.09711 10.25105 16.10269 -0.001916 0.004572 -0.001721 -In 10.25105 16.09711 16.10269 0.004572 -0.001916 -0.001721 -In 16.08854 7.31985 1.46689 -0.001319 -0.003479 0.001724 -In 16.10378 1.46122 7.31133 -0.002365 -0.000326 0.000247 -In 7.31985 16.08854 1.46689 -0.003479 -0.001319 0.001724 -In 1.46122 16.10378 7.31133 -0.000326 -0.002365 0.000247 -In 7.31814 1.46067 16.0869 -0.001209 0.001803 -0.000125 -In 1.46067 7.31814 16.0869 0.001803 -0.001209 -0.000125 -In 10.25217 1.42297 1.41658 0.003546 0.000276 0.001902 -In 1.42297 10.25217 1.41658 0.000276 0.003546 0.001902 -In 1.46483 1.46483 10.25465 0.000449 0.000449 0.002871 -In 16.10008 16.10008 4.38206 0.000177 0.000177 -0.000317 -In 16.09734 4.39822 16.10022 0.001796 -0.001801 0.000168 -In 16.09882 13.17543 1.46163 0.001218 0.001128 -0.000215 -In 4.39822 16.09734 16.10022 -0.001801 0.001796 0.000168 -In 13.17543 16.09882 1.46163 0.001128 0.001218 -0.000215 -In 16.10579 1.48051 13.18235 0.001335 -0.002535 -0.000113 -In 13.17843 1.48214 16.107 0.001673 -0.002044 0.000481 -In 1.48051 16.10579 13.18235 -0.002535 0.001335 -0.000113 -In 1.48214 13.17843 16.107 -0.002044 0.001673 0.000481 -In 4.38901 1.45703 1.45653 -0.001032 0.000715 -0.000464 -In 1.45703 4.38901 1.45653 0.000715 -0.001032 -0.000464 -In 1.46053 1.46053 4.38403 -0.000248 -0.000248 -0.002145 -In 16.10686 16.10686 16.10631 0.000536 0.000536 -0.000584 -In 16.09824 1.467 1.46203 0.001272 -0.000102 -0.000246 -In 1.467 16.09824 1.46203 -0.000102 0.001272 -0.000246 -In 1.46535 1.46535 16.09916 0.000824 0.000824 0.000115 -P 7.93385 7.93385 7.91225 0.007403 0.007403 0.018061 -P 11.91092 11.91092 8.88612 -0.028831 -0.028831 0.029764 -P 11.76438 8.79053 11.76568 0.015129 -0.033635 0.019385 -P 8.79053 11.76438 11.76568 -0.033635 0.015129 0.019385 -P 11.66912 8.80505 5.96256 -0.010733 0.000219 0.013404 -P 11.73346 5.81398 8.80616 -0.004296 0.005266 -0.005537 -P 8.80505 11.66912 5.96256 0.000219 -0.010733 0.013404 -P 8.7943 5.87195 11.71045 -0.002998 0.002906 -0.005514 -P 5.81398 11.73346 8.80616 0.005266 -0.004296 -0.005537 -P 5.87195 8.7943 11.71045 0.002906 -0.002998 -0.005514 -P 8.72561 5.65099 5.67785 -0.010652 -0.00195 -0.006795 -P 5.65099 8.72561 5.67785 -0.00195 -0.010652 -0.006795 -P 5.78425 5.78425 8.81692 0.003948 0.003948 -0.016434 -P 14.65755 8.79409 8.79043 -0.002073 0.000468 0.002541 -P 8.79409 14.65755 8.79043 0.000468 -0.002073 0.002541 -P 8.7866 8.7866 14.64597 0.001698 0.001698 -0.00077 -P 8.77316 8.77316 2.93506 -0.000638 -0.000638 0.003451 -P 8.76911 2.92797 8.77325 0.001308 0.00061 0.000548 -P 2.92797 8.76911 8.77325 0.00061 0.001308 0.000548 -P 14.67964 11.7368 11.73959 -0.000924 -0.001169 -0.00103 -P 11.7368 14.67964 11.73959 -0.001169 -0.000924 -0.00103 -P 11.71869 11.71869 14.64794 -0.00161 -0.00161 0.001838 -P 14.65495 11.72531 5.84842 -0.005226 0.000258 0.007302 -P 11.72531 14.65495 5.84842 0.000258 -0.005226 0.007302 -P 14.6276 5.85813 11.69725 -0.001624 0.001791 0.004399 -P 11.71141 5.85792 14.63954 0.001389 0.002402 -0.002984 -P 5.85813 14.6276 11.69725 0.001791 -0.001624 0.004399 -P 5.85792 11.71141 14.63954 0.002402 0.001389 -0.002984 -P 14.63815 5.85053 5.86302 -0.004491 0.00531 0.002816 -P 11.70368 11.70368 2.9465 -0.000761 -0.000761 0.003106 -P 11.70701 2.92267 11.7161 0.001109 0.001815 -0.001146 -P 5.85053 14.63815 5.86302 0.00531 -0.004491 0.002816 -P 5.85656 5.85656 14.63668 0.001499 0.001499 -0.001052 -P 2.92267 11.70701 11.7161 0.001815 0.001109 -0.001146 -P 11.71352 5.85582 2.93588 -0.00213 0.004399 0.003055 -P 11.71635 2.91094 5.84318 -0.000723 -0.000977 0.000903 -P 5.85582 11.71352 2.93588 0.004399 -0.00213 0.003055 -P 2.91094 11.71635 5.84318 -0.000977 -0.000723 0.000903 -P 5.84869 2.92434 11.71536 0.002083 0.000923 -0.001254 -P 2.92434 5.84869 11.71536 0.000923 0.002083 -0.001254 -P 5.83552 5.83552 2.90028 -0.002164 -0.002164 -0.001572 -P 5.82963 2.9003 5.83726 0.000575 0.000767 -0.000647 -P 2.9003 5.82963 5.83726 0.000767 0.000575 -0.000647 -P 14.73714 14.73714 8.76498 -0.001598 -0.001598 0.001004 -P 14.65256 8.77934 14.64796 -0.00593 -0.001331 -0.004881 -P 8.77934 14.65256 14.64796 -0.001331 -0.00593 -0.004881 -P 14.62644 8.78275 2.93831 -0.008089 0.000944 0.008753 -P 14.64672 2.91318 8.78625 -0.00299 0.003781 -0.00034 -P 8.78275 14.62644 2.93831 0.000944 -0.008089 0.008753 -P 8.77756 2.9355 14.63105 0.000494 0.001004 -0.000545 -P 2.91318 14.64672 8.78625 0.003781 -0.00299 -0.00034 -P 2.9355 8.77756 14.63105 0.001004 0.000494 -0.000545 -P 8.7568 2.85003 2.84951 -0.000786 0.002134 0.001346 -P 2.85003 8.7568 2.84951 0.002134 -0.000786 0.001346 -P 2.89712 2.89712 8.76561 0.003463 0.003463 -0.001108 -P 0.00957 11.71191 8.78155 5.0e-6 0.000322 0.00042 -P 0.0072 8.78095 11.7139 -0.000138 -0.000589 -0.001095 -P 11.71191 0.00957 8.78155 0.000322 5.0e-6 0.00042 -P 8.78095 0.0072 11.7139 -0.000589 -0.000138 -0.001095 -P 11.70595 8.78124 0.00845 2.3e-5 0.000383 -2.2e-5 -P 8.78124 11.70595 0.00845 0.000383 2.3e-5 -2.2e-5 -P 4.0e-5 8.78038 5.85181 0.00132 0.000821 0.000986 -P 0.00385 5.85239 8.78213 -2.7e-5 0.000744 0.001058 -P 8.78038 4.0e-5 5.85181 0.000821 0.00132 0.000986 -P 5.85239 0.00385 8.78213 0.000744 -2.7e-5 0.001058 -P 8.78099 5.85306 0.00241 -7.0e-5 0.001618 0.001126 -P 5.85306 8.78099 0.00241 0.001618 -7.0e-5 0.001126 -P 14.64453 14.64453 14.6479 -0.000252 -0.000252 0.001673 -P 14.63609 14.63609 2.92302 -0.000612 -0.000612 -0.00105 -P 14.63507 2.9404 14.63616 -0.000213 -0.001094 -0.001168 -P 2.9404 14.63507 14.63616 -0.001094 -0.000213 -0.001168 -P 14.62893 2.92993 2.9182 -5.5e-5 -0.001379 0.000645 -P 2.92993 14.62893 2.9182 -0.001379 -5.5e-5 0.000645 -P 2.92298 2.92298 14.6279 0.000417 0.000417 0.000405 -P 2.91818 2.91818 2.91265 0.000157 0.000157 -0.001121 -P 0.01708 14.64842 11.72141 0.000276 -0.000423 1.0e-6 -P 0.01879 11.7098 14.65793 -0.000405 0.000487 -0.001956 -P 14.64842 0.01708 11.72141 -0.000423 0.000276 1.0e-6 -P 14.63303 11.70761 0.00896 -0.002058 0.00021 0.001366 -P 11.7098 0.01879 14.65793 0.000487 -0.000405 -0.001956 -P 11.70761 14.63303 0.00896 0.00021 -0.002058 0.001366 -P 0.00467 14.64483 5.84268 0.000114 -0.001794 -0.000154 -P 14.64483 0.00467 5.84268 -0.001794 0.000114 -0.000154 -P 17.55407 5.85619 14.63213 0.000506 -0.000114 -0.002234 -P 14.63354 5.86015 17.55917 -0.000917 -0.000548 -0.000898 -P 17.55987 11.71051 2.91881 -0.001986 -0.000595 0.00092 -P 5.85619 17.55407 14.63213 -0.000114 0.000506 -0.002234 -P 5.86015 14.63354 17.55917 -0.000548 -0.000917 -0.000898 -P 11.71051 17.55987 2.91881 -0.000595 -0.001986 0.00092 -P 0.00304 2.93414 11.71032 -0.00116 0.001053 0.000873 -P 11.70779 2.93621 0.00193 -0.000139 0.001406 0.000338 -P 17.54781 5.84705 2.91914 0.00116 -8.9e-5 -0.000852 -P 2.93414 0.00304 11.71032 0.001053 -0.00116 0.000873 -P 17.55169 2.92138 5.84082 -0.000926 0.001033 0.000799 -P 2.93621 11.70779 0.00193 0.001406 -0.000139 0.000338 -P 5.84705 17.54781 2.91914 -8.9e-5 0.00116 -0.000852 -P 2.92138 17.55169 5.84082 0.001033 -0.000926 0.000799 -P 5.84445 2.9162 17.54357 -0.0002 0.000584 -0.000122 -P 2.9162 5.84445 17.54357 0.000584 -0.0002 -0.000122 -P 0.02703 0.02703 8.77127 -0.000169 -0.000169 5.0e-5 -P 17.54112 8.76982 17.54224 -0.002723 0.000342 0.001329 -P 8.76982 17.54112 17.54224 0.000342 -0.002723 0.001329 -P 0.00463 0.00463 14.63631 0.000398 0.000398 0.000206 -P 0.00568 14.63551 0.00114 -0.00056 0.000245 0.000403 -P 14.63551 0.00568 0.00114 0.000245 -0.00056 0.000403 -P 0.0001 0.0001 2.91962 -0.000931 -0.000931 -0.001595 -P 17.55737 2.92732 17.55623 0.000269 -0.001097 -0.000871 -P 2.92732 17.55737 17.55623 -0.001097 0.000269 -0.000871 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.14715352 stress="-5.06251 1.28139 1.19612 1.28139 -5.06251 1.19612 1.19612 1.19612 -5.9802" pbc="T T T" -In 9.74888 9.74888 7.94592 0.093743 0.093743 -0.02311 -In 10.45533 10.45533 10.44498 0.101851 0.101851 -0.083368 -In 10.24858 6.96262 7.14476 0.005265 -0.068141 -0.007106 -In 6.96262 10.24858 7.14476 -0.068141 0.005265 -0.007106 -In 7.29719 7.29719 10.25067 -0.025959 -0.025959 -0.010088 -In 13.21733 10.32135 7.38133 -0.009814 -0.006267 0.009456 -In 13.17884 7.34655 10.24073 0.005056 -0.008439 -0.012389 -In 10.32135 13.21733 7.38133 -0.006267 -0.009814 0.009456 -In 10.2523 7.329 13.18686 -0.009664 -0.004935 0.004335 -In 7.34655 13.17884 10.24073 -0.008439 0.005056 -0.012389 -In 7.329 10.2523 13.18686 -0.004935 -0.009664 0.004335 -In 10.23306 10.23306 4.39807 0.00263 0.00263 -0.017257 -In 10.22928 4.37022 10.2564 0.001186 0.001712 -0.00171 -In 4.37022 10.22928 10.2564 0.001712 0.001186 -0.00171 -In 7.29565 7.29565 4.37156 -0.003709 -0.003709 -0.005562 -In 7.2612 4.36801 7.32113 0.005101 -0.001672 -0.003112 -In 4.36801 7.2612 7.32113 -0.001672 0.005101 -0.003112 -In 13.34742 13.34742 10.31338 -0.009557 -0.009557 -0.012547 -In 13.21791 10.27322 13.20801 0.004974 0.007665 0.005601 -In 10.27322 13.21791 13.20801 0.007665 0.004974 0.005601 -In 13.16493 7.32908 4.42455 -0.003481 -0.008033 -0.001247 -In 13.19257 4.36136 7.31337 -0.00568 0.000291 -0.002814 -In 7.32908 13.16493 4.42455 -0.008033 -0.003481 -0.001247 -In 4.36136 13.19257 7.31337 0.000291 -0.00568 -0.002814 -In 7.31518 4.40079 13.16485 0.001308 0.000627 -0.000776 -In 4.40079 7.31518 13.16485 0.000627 0.001308 -0.000776 -In 10.26301 4.26401 4.27066 -0.000702 0.000934 0.004575 -In 4.26401 10.26301 4.27066 0.000934 -0.000702 0.004575 -In 4.33388 4.33388 10.25079 0.007465 0.007465 -0.001688 -In 16.1157 10.26107 10.2626 0.000841 -0.000911 -0.002357 -In 10.26107 16.1157 10.2626 -0.000911 0.000841 -0.002357 -In 10.25165 10.25165 16.10624 -0.00136 -0.00136 0.003827 -In 16.10547 7.31577 7.3197 0.001499 0.003045 0.002063 -In 13.17771 13.17771 4.39164 0.000752 0.000752 3.3e-5 -In 13.16953 4.3972 13.16937 0.000312 -0.00214 0.000645 -In 7.31577 16.10547 7.3197 0.003045 0.001499 0.002063 -In 7.31816 7.31816 16.10302 0.000239 0.000239 0.000168 -In 4.3972 13.16953 13.16937 -0.00214 0.000312 0.000645 -In 10.24532 7.31007 1.46992 -0.000588 0.002612 -0.000569 -In 7.31007 10.24532 1.46992 0.002612 -0.000588 -0.000569 -In 10.24164 1.46591 7.3146 0.000447 -0.000576 0.000721 -In 7.31292 1.46721 10.24987 0.000966 0.000733 -0.00154 -In 1.46591 10.24164 7.3146 -0.000576 0.000447 0.000721 -In 1.46721 7.31292 10.24987 0.000733 0.000966 -0.00154 -In 4.37735 4.37735 4.37712 -0.000331 -0.000331 -0.000109 -In 16.12056 13.18712 7.31868 -0.000619 -0.000752 5.4e-5 -In 13.18712 16.12056 7.31868 -0.000752 -0.000619 5.4e-5 -In 16.09559 7.31696 13.16562 0.002432 0.000891 5.5e-5 -In 13.17218 7.32499 16.10117 -0.001405 -0.000488 0.002478 -In 7.31696 16.09559 13.16562 0.000891 0.002432 5.5e-5 -In 7.32499 13.17218 16.10117 -0.000488 -0.001405 0.002478 -In 16.10522 10.24584 4.38511 -0.001689 0.00159 0.006251 -In 16.10049 4.39195 10.24411 0.000379 0.000267 -0.001812 -In 10.24584 16.10522 4.38511 0.00159 -0.001689 0.006251 -In 10.24322 4.39212 16.09686 -0.001516 0.001271 0.000772 -In 4.39195 16.10049 10.24411 0.000267 0.000379 -0.001812 -In 4.39212 10.24322 16.09686 0.001271 -0.001516 0.000772 -In 13.1679 10.24526 1.47115 -0.003073 0.000455 0.001703 -In 10.24526 13.1679 1.47115 0.000455 -0.003073 0.001703 -In 13.17594 1.46381 10.2532 -0.000539 -0.000366 -0.001353 -In 10.24382 1.46421 13.18297 -0.000647 0.000861 -0.001862 -In 1.46381 13.17594 10.2532 -0.000366 -0.000539 -0.001353 -In 1.46421 10.24382 13.18297 0.000861 -0.000647 -0.001862 -In 7.3064 4.37681 1.44132 -0.000516 0.000858 0.000545 -In 7.30774 1.44692 4.38129 0.000488 -8.6e-5 0.001285 -In 4.37681 7.3064 1.44132 0.000858 -0.000516 0.000545 -In 4.37514 1.4464 7.31055 0.003053 0.000187 -0.000399 -In 1.44692 7.30774 4.38129 -8.6e-5 0.000488 0.001285 -In 1.4464 4.37514 7.31055 0.000187 0.003053 -0.000399 -In 16.13471 13.18804 13.20502 -0.000409 0.003156 0.000546 -In 13.18804 16.13471 13.20502 0.003156 -0.000409 0.000546 -In 13.18126 13.18126 16.11021 0.001633 0.001633 0.001288 -In 16.08954 4.38683 4.38321 -0.000438 0.001847 -0.000148 -In 4.38683 16.08954 4.38321 0.001847 -0.000438 -0.000148 -In 4.38456 4.38456 16.08584 0.001875 0.001875 0.000145 -In 13.17305 4.40329 1.46031 0.001138 5.0e-6 0.002542 -In 13.18086 1.45598 4.38029 -0.00127 5.8e-5 1.7e-5 -In 4.40329 13.17305 1.46031 5.0e-6 0.001138 0.002542 -In 1.45598 13.18086 4.38029 5.8e-5 -0.00127 1.7e-5 -In 4.39598 1.45932 13.1778 -0.00026 0.00245 -0.000858 -In 1.45932 4.39598 13.1778 0.00245 -0.00026 -0.000858 -In 16.15994 16.15994 10.26646 -0.002054 -0.002054 -0.00115 -In 16.09711 10.25125 16.10266 -0.002297 0.001783 -0.001624 -In 10.25125 16.09711 16.10266 0.001783 -0.002297 -0.001624 -In 16.08857 7.31973 1.46686 -0.002344 -0.002149 0.003002 -In 16.10374 1.46119 7.31135 -0.002146 0.000182 -0.000149 -In 7.31973 16.08857 1.46686 -0.002149 -0.002344 0.003002 -In 1.46119 16.10374 7.31135 0.000182 -0.002146 -0.000149 -In 7.31809 1.46073 16.08687 -0.00051 0.001192 0.000494 -In 1.46073 7.31809 16.08687 0.001192 -0.00051 0.000494 -In 10.25236 1.42297 1.4166 0.000664 0.00031 0.002108 -In 1.42297 10.25236 1.4166 0.00031 0.000664 0.002108 -In 1.46483 1.46483 10.25487 0.000673 0.000673 -0.000856 -In 16.10009 16.10009 4.38205 4.1e-5 4.1e-5 -0.000135 -In 16.09739 4.39817 16.10023 0.001364 -0.001245 3.1e-5 -In 16.09887 13.17545 1.4616 0.000585 0.001112 0.000282 -In 4.39817 16.09739 16.10023 -0.001245 0.001364 3.1e-5 -In 13.17545 16.09887 1.4616 0.001112 0.000585 0.000282 -In 16.10583 1.48044 13.18233 0.000961 -0.001779 0.000162 -In 13.1785 1.48208 16.10699 0.000686 -0.001444 0.000923 -In 1.48044 16.10583 13.18233 -0.001779 0.000961 0.000162 -In 1.48208 13.1785 16.10699 -0.001444 0.000686 0.000923 -In 4.38899 1.45704 1.45652 -0.000968 0.000807 -0.000395 -In 1.45704 4.38899 1.45652 0.000807 -0.000968 -0.000395 -In 1.46052 1.46052 4.38396 -0.000149 -0.000149 -0.001453 -In 16.10686 16.10686 16.10625 0.000784 0.000784 0.000482 -In 16.09827 1.467 1.46202 0.001117 -7.3e-5 -8.9e-5 -In 1.467 16.09827 1.46202 -7.3e-5 0.001117 -8.9e-5 -In 1.46537 1.46537 16.09914 0.000681 0.000681 0.000383 -P 7.93481 7.93481 7.91242 -0.01048 -0.01048 0.020092 -P 11.91029 11.91029 8.88582 -0.024776 -0.024776 0.044819 -P 11.76399 8.79068 11.76526 0.027809 -0.047132 0.033609 -P 8.79068 11.76399 11.76526 -0.047132 0.027809 0.033609 -P 11.66878 8.8052 5.96305 -0.006411 -0.003097 0.007171 -P 11.73342 5.81417 8.80599 -0.004717 0.002958 -0.003653 -P 8.8052 11.66878 5.96305 -0.003097 -0.006411 0.007171 -P 8.79424 5.87205 11.71037 -0.00277 0.001658 -0.00566 -P 5.81417 11.73342 8.80599 0.002958 -0.004717 -0.003653 -P 5.87205 8.79424 11.71037 0.001658 -0.00277 -0.00566 -P 8.72537 5.65134 5.67807 -0.009065 -0.009824 -0.013303 -P 5.65134 8.72537 5.67807 -0.009824 -0.009065 -0.013303 -P 5.7846 5.7846 8.81642 -0.002058 -0.002058 -0.01098 -P 14.65753 8.79411 8.79044 -0.002354 0.00032 0.003086 -P 8.79411 14.65753 8.79044 0.00032 -0.002354 0.003086 -P 8.7866 8.7866 14.64596 0.002148 0.002148 -0.000981 -P 8.77316 8.77316 2.93514 -0.000948 -0.000948 0.002898 -P 8.76911 2.92798 8.77325 0.001669 0.000568 0.000749 -P 2.92798 8.76911 8.77325 0.000568 0.001669 0.000749 -P 14.67952 11.73674 11.73951 0.001277 -0.000131 0.000288 -P 11.73674 14.67952 11.73951 -0.000131 0.001277 0.000288 -P 11.71866 11.71866 14.64796 -0.001493 -0.001493 0.001986 -P 14.65491 11.72535 5.84853 -0.006043 -0.000499 0.007273 -P 11.72535 14.65491 5.84853 -0.000499 -0.006043 0.007273 -P 14.62759 5.8582 11.69729 -0.002034 0.000885 0.005012 -P 11.71144 5.85797 14.63952 0.001004 0.002055 -0.003437 -P 5.8582 14.62759 11.69729 0.000885 -0.002034 0.005012 -P 5.85797 11.71144 14.63952 0.002055 0.001004 -0.003437 -P 14.63802 5.8507 5.86303 -0.003277 0.003405 0.003424 -P 11.70363 11.70363 2.9466 0.000103 0.000103 0.002077 -P 11.70703 2.9227 11.71607 0.000904 0.00156 -0.000939 -P 5.8507 14.63802 5.86303 0.003405 -0.003277 0.003424 -P 5.85658 5.85658 14.63672 0.001601 0.001601 -0.002173 -P 2.9227 11.70703 11.71607 0.00156 0.000904 -0.000939 -P 11.71346 5.85595 2.93607 -0.0016 0.003029 8.5e-5 -P 11.71633 2.91101 5.84314 -0.000645 -0.002707 0.001927 -P 5.85595 11.71346 2.93607 0.003029 -0.0016 8.5e-5 -P 2.91101 11.71633 5.84314 -0.002707 -0.000645 0.001927 -P 5.84867 2.92438 11.71531 0.003112 0.000218 -0.000494 -P 2.92438 5.84867 11.71531 0.000218 0.003112 -0.000494 -P 5.83548 5.83548 2.90027 -0.001933 -0.001933 -0.001879 -P 5.82959 2.90026 5.83717 0.001658 0.001714 0.00107 -P 2.90026 5.82959 5.83717 0.001714 0.001658 0.00107 -P 14.73698 14.73698 8.76486 0.001124 0.001124 0.003829 -P 14.65244 8.77924 14.64788 -0.00527 0.000226 -0.004736 -P 8.77924 14.65244 14.64788 0.000226 -0.00527 -0.004736 -P 14.62625 8.78274 2.93853 -0.00668 0.001392 0.006686 -P 14.64671 2.91324 8.78624 -0.003833 0.003629 -0.000279 -P 8.78274 14.62625 2.93853 0.001392 -0.00668 0.006686 -P 8.77756 2.93552 14.63107 0.000627 0.000788 -0.001187 -P 2.91324 14.64671 8.78624 0.003629 -0.003833 -0.000279 -P 2.93552 8.77756 14.63107 0.000788 0.000627 -0.001187 -P 8.7567 2.85012 2.84956 0.001165 0.001075 0.0008 -P 2.85012 8.7567 2.84956 0.001075 0.001165 0.0008 -P 2.89721 2.89721 8.76549 0.002624 0.002624 0.001108 -P 0.00957 11.7119 8.78152 -6.7e-5 0.000469 0.001132 -P 0.0072 8.78091 11.71388 -8.7e-5 2.3e-5 -0.000985 -P 11.7119 0.00957 8.78152 0.000469 -6.7e-5 0.001132 -P 8.78091 0.0072 11.71388 2.3e-5 -8.7e-5 -0.000985 -P 11.70594 8.78122 0.0085 0.000217 0.000895 -0.00105 -P 8.78122 11.70594 0.0085 0.000895 0.000217 -0.00105 -P 2.0e-5 8.78037 5.8518 0.002103 0.001284 0.001413 -P 0.00385 5.85238 8.78209 0.000107 0.001238 0.002088 -P 8.78037 2.0e-5 5.8518 0.001284 0.002103 0.001413 -P 5.85238 0.00385 8.78209 0.001238 0.000107 0.002088 -P 8.78097 5.85306 0.00245 0.000265 0.001942 0.000658 -P 5.85306 8.78097 0.00245 0.001942 0.000265 0.000658 -P 14.64453 14.64453 14.64794 -0.000361 -0.000361 0.001259 -P 14.63606 14.63606 2.92305 -0.000174 -0.000174 -0.001923 -P 14.63503 2.94039 14.63616 0.000496 -0.001285 -0.001455 -P 2.94039 14.63503 14.63616 -0.001285 0.000496 -0.001455 -P 14.62892 2.92993 2.91822 0.00021 -0.001861 0.000565 -P 2.92993 14.62892 2.91822 -0.001861 0.00021 0.000565 -P 2.92297 2.92297 14.62792 0.000718 0.000718 0.000175 -P 2.91817 2.91817 2.91263 0.000376 0.000376 -0.001152 -P 0.01705 14.64844 11.72138 0.00082 -0.00114 0.000533 -P 0.01877 11.70975 14.65795 -0.00021 0.001649 -0.003042 -P 14.64844 0.01705 11.72138 -0.00114 0.00082 0.000533 -P 14.63303 11.70757 0.00899 -0.002664 0.001104 0.001183 -P 11.70975 0.01877 14.65795 0.001649 -0.00021 -0.003042 -P 11.70757 14.63303 0.00899 0.001104 -0.002664 0.001183 -P 0.00467 14.64485 5.84269 0.000151 -0.002673 -0.000359 -P 14.64485 0.00467 5.84269 -0.002673 0.000151 -0.000359 -P 17.55406 5.85624 14.63214 0.000781 -0.001022 -0.002933 -P 14.63354 5.86019 17.55919 -0.001255 -0.001401 -0.001424 -P 17.55985 11.71047 2.91879 -0.002086 6.4e-5 0.001568 -P 5.85624 17.55406 14.63214 -0.001022 0.000781 -0.002933 -P 5.86019 14.63354 17.55919 -0.001401 -0.001255 -0.001424 -P 11.71047 17.55985 2.91879 6.4e-5 -0.002086 0.001568 -P 0.00305 2.93414 11.71029 -0.001703 0.001373 0.001852 -P 11.70773 2.93623 0.00199 0.001118 0.001388 -0.000828 -P 17.54781 5.84705 2.91911 0.001476 -0.000176 -0.000459 -P 2.93414 0.00305 11.71029 0.001373 -0.001703 0.001852 -P 17.55166 2.9214 5.84081 -0.00058 0.000822 0.001307 -P 2.93623 11.70773 0.00199 0.001388 0.001118 -0.000828 -P 5.84705 17.54781 2.91911 -0.000176 0.001476 -0.000459 -P 2.9214 17.55166 5.84081 0.000822 -0.00058 0.001307 -P 5.84445 2.91618 17.54356 -0.000308 0.00108 6.3e-5 -P 2.91618 5.84445 17.54356 0.00108 -0.000308 6.3e-5 -P 0.02701 0.02701 8.77115 0.000191 0.000191 0.002418 -P 17.54105 8.76976 17.5423 -0.002199 0.001608 0.00061 -P 8.76976 17.54105 17.5423 0.001608 -0.002199 0.00061 -P 0.00464 0.00464 14.6363 0.000376 0.000376 0.000411 -P 0.00567 14.63547 0.00117 -0.000703 0.001007 -6.7e-5 -P 14.63547 0.00567 0.00117 0.001007 -0.000703 -6.7e-5 -P 9.0e-5 9.0e-5 2.91961 -0.000972 -0.000972 -0.00181 -P 17.55736 2.92731 17.55621 0.000447 -0.001303 -0.00079 -P 2.92731 17.55736 17.55621 -0.001303 0.000447 -0.00079 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.15010522 stress="-5.06246 1.31215 1.18821 1.31215 -5.06246 1.18821 1.18821 1.18821 -5.9696" pbc="T T T" -In 9.75295 9.75295 7.94162 0.058996 0.058996 -0.012851 -In 10.46183 10.46183 10.44373 0.057259 0.057259 -0.035616 -In 10.24872 6.95883 7.14431 -0.010092 -0.033144 -0.001641 -In 6.95883 10.24872 7.14431 -0.033144 -0.010092 -0.001641 -In 7.29559 7.29559 10.25013 -0.017038 -0.017038 -0.0049 -In 13.2167 10.32101 7.38186 -0.003919 -0.007904 0.005743 -In 13.17913 7.34598 10.2401 0.00515 -0.007122 -0.007798 -In 10.32101 13.2167 7.38186 -0.007904 -0.003919 0.005743 -In 10.25175 7.3287 13.18709 -0.011208 -0.006275 0.003902 -In 7.34598 13.17913 10.2401 -0.007122 0.00515 -0.007798 -In 7.3287 10.25175 13.18709 -0.006275 -0.011208 0.003902 -In 10.23321 10.23321 4.39714 0.001174 0.001174 -0.009942 -In 10.22934 4.37029 10.25632 0.000702 0.002003 0.000133 -In 4.37029 10.22934 10.25632 0.002003 0.000702 0.000133 -In 7.29542 7.29542 4.37125 -0.002293 -0.002293 -0.005232 -In 7.26151 4.36796 7.32103 0.003707 -0.002702 -0.003172 -In 4.36796 7.26151 7.32103 -0.002702 0.003707 -0.003172 -In 13.34705 13.34705 10.31297 -0.004737 -0.004737 -0.009061 -In 13.2182 10.27379 13.20832 0.002401 0.002005 0.003098 -In 10.27379 13.2182 13.20832 0.002005 0.002401 0.003098 -In 13.16479 7.32855 4.42441 -0.003706 -0.004077 0.001426 -In 13.19219 4.36135 7.31319 -0.003332 0.000399 -0.000743 -In 7.32855 13.16479 4.42441 -0.004077 -0.003706 0.001426 -In 4.36135 13.19219 7.31319 0.000399 -0.003332 -0.000743 -In 7.31526 4.40082 13.16478 0.00316 0.001276 -0.001506 -In 4.40082 7.31526 13.16478 0.001276 0.00316 -0.001506 -In 10.26314 4.26396 4.27085 -0.001878 9.2e-5 0.001987 -In 4.26396 10.26314 4.27085 9.2e-5 -0.001878 0.001987 -In 4.3342 4.3342 10.25087 0.006789 0.006789 -0.003782 -In 16.11575 10.26104 10.26249 0.000892 -0.000907 -0.00078 -In 10.26104 16.11575 10.26249 -0.000907 0.000892 -0.00078 -In 10.25159 10.25159 16.10644 -0.001358 -0.001358 0.002455 -In 16.10558 7.31595 7.31982 0.000756 0.002428 0.00145 -In 13.17775 13.17775 4.39161 0.000851 0.000851 0.000802 -In 13.16955 4.39708 13.1694 9.6e-5 -0.001354 0.000824 -In 7.31595 16.10558 7.31982 0.002428 0.000756 0.00145 -In 7.31818 7.31818 16.103 0.000708 0.000708 -0.000342 -In 4.39708 13.16955 13.1694 -0.001354 9.6e-5 0.000824 -In 10.24531 7.31024 1.46985 -0.001053 0.00232 -0.000424 -In 7.31024 10.24531 1.46985 0.00232 -0.001053 -0.000424 -In 10.24169 1.46588 7.31466 0.00015 -0.00061 0.001488 -In 7.31299 1.46727 10.2498 0.000651 0.000567 -0.000773 -In 1.46588 10.24169 7.31466 -0.00061 0.00015 0.001488 -In 1.46727 7.31299 10.2498 0.000567 0.000651 -0.000773 -In 4.37735 4.37735 4.37712 -0.000826 -0.000826 0.000381 -In 16.12053 13.18705 7.3187 -0.000239 0.000344 0.000469 -In 13.18705 16.12053 7.3187 0.000344 -0.000239 0.000469 -In 16.09573 7.317 13.1656 0.001005 0.001492 0.000542 -In 13.17209 7.32496 16.10131 -0.000784 -0.000263 0.00043 -In 7.317 16.09573 13.1656 0.001492 0.001005 0.000542 -In 7.32496 13.17209 16.10131 -0.000263 -0.000784 0.00043 -In 16.10515 10.24594 4.38547 -0.002599 0.000326 0.005007 -In 16.10051 4.39195 10.24403 -0.00138 0.001115 0.000775 -In 10.24594 16.10515 4.38547 0.000326 -0.002599 0.005007 -In 10.24314 4.39218 16.09691 3.6e-5 0.00191 -0.000559 -In 4.39195 16.10051 10.24403 0.001115 -0.00138 0.000775 -In 4.39218 10.24314 16.09691 0.00191 3.6e-5 -0.000559 -In 13.1677 10.2453 1.47122 -0.001634 -4.5e-5 0.001618 -In 10.2453 13.1677 1.47122 -4.5e-5 -0.001634 0.001618 -In 13.17589 1.46377 10.25314 0.000131 0.000815 -0.000655 -In 10.24379 1.46425 13.18286 -0.000267 0.001125 -0.001472 -In 1.46377 13.17589 10.25314 0.000815 0.000131 -0.000655 -In 1.46425 10.24379 13.18286 0.001125 -0.000267 -0.001472 -In 7.30638 4.37686 1.44136 0.000208 9.4e-5 -0.000179 -In 7.30778 1.44692 4.38137 0.000165 0.000598 0.000259 -In 4.37686 7.30638 1.44136 9.4e-5 0.000208 -0.000179 -In 4.37533 1.44642 7.31056 0.001587 0.000588 -0.000459 -In 1.44692 7.30778 4.38137 0.000598 0.000165 0.000259 -In 1.44642 4.37533 7.31056 0.000588 0.001587 -0.000459 -In 16.13468 13.18826 13.20506 -0.000393 0.002045 6.4e-5 -In 13.18826 16.13468 13.20506 0.002045 -0.000393 6.4e-5 -In 13.18135 13.18135 16.11025 0.000451 0.000451 0.001452 -In 16.08953 4.38691 4.38318 -0.001095 0.002274 0.001183 -In 4.38691 16.08953 4.38318 0.002274 -0.001095 0.001183 -In 4.38468 4.38468 16.08583 0.001783 0.001783 -0.000439 -In 13.17314 4.40325 1.46044 0.000209 0.000589 0.001967 -In 13.18076 1.45601 4.38029 -0.000768 -0.000629 -0.000284 -In 4.40325 13.17314 1.46044 0.000589 0.000209 0.001967 -In 1.45601 13.18076 4.38029 -0.000629 -0.000768 -0.000284 -In 4.39595 1.45949 13.17772 0.000123 0.001838 -0.001126 -In 1.45949 4.39595 13.17772 0.001838 0.000123 -0.001126 -In 16.15985 16.15985 10.26653 -0.000867 -0.000867 -0.000336 -In 16.09698 10.25144 16.10257 -0.002962 -0.001117 -0.00239 -In 10.25144 16.09698 16.10257 -0.001117 -0.002962 -0.00239 -In 16.08847 7.31956 1.46699 -0.003375 0.000516 0.003113 -In 16.10361 1.46118 7.31135 -0.001858 0.00077 0.000766 -In 7.31956 16.08847 1.46699 0.000516 -0.003375 0.003113 -In 1.46118 16.10361 7.31135 0.00077 -0.001858 0.000766 -In 7.31804 1.46081 16.08688 0.000626 0.000143 0.00043 -In 1.46081 7.31804 16.08688 0.000143 0.000626 0.00043 -In 10.25248 1.42299 1.41671 -0.001224 0.000307 0.000936 -In 1.42299 10.25248 1.41671 0.000307 -0.001224 0.000936 -In 1.46486 1.46486 10.25493 0.001498 0.001498 -0.00087 -In 16.10009 16.10009 4.38203 -0.000357 -0.000357 0.000403 -In 16.09748 4.39808 16.10024 0.000747 -0.000601 -0.001143 -In 16.09892 13.17551 1.4616 -3.7e-5 0.000325 -0.000189 -In 4.39808 16.09748 16.10024 -0.000601 0.000747 -0.001143 -In 13.17551 16.09892 1.4616 0.000325 -3.7e-5 -0.000189 -In 16.1059 1.48032 13.18233 0.000609 -0.000704 5.0e-6 -In 13.17857 1.48198 16.10703 1.1e-5 -0.000626 0.000332 -In 1.48032 16.1059 13.18233 -0.000704 0.000609 5.0e-6 -In 1.48198 13.17857 16.10703 -0.000626 1.1e-5 0.000332 -In 4.38893 1.45708 1.4565 -0.000576 0.000664 -0.000877 -In 1.45708 4.38893 1.4565 0.000664 -0.000576 -0.000877 -In 1.46051 1.46051 4.38385 -0.000185 -0.000185 -0.000161 -In 16.1069 16.1069 16.10625 0.000737 0.000737 0.000477 -In 16.09834 1.46699 1.46201 0.000462 -7.5e-5 -0.000417 -In 1.46699 16.09834 1.46201 -7.5e-5 0.000462 -0.000417 -In 1.46541 1.46541 16.09916 0.000606 0.000606 -0.00038 -P 7.93472 7.93472 7.91353 0.017647 0.017647 0.010232 -P 11.90872 11.90872 8.88797 0.012782 0.012782 0.013392 -P 11.76523 8.78834 11.76679 0.012216 -0.015235 0.011191 -P 8.78834 11.76523 11.76679 -0.015235 0.012216 0.011191 -P 11.66829 8.80512 5.96364 -0.008687 -0.007126 0.003774 -P 11.73316 5.81441 8.80572 0.002585 -0.006443 0.0018 -P 8.80512 11.66829 5.96364 -0.007126 -0.008687 0.003774 -P 8.79408 5.87218 11.71005 -0.004606 -0.00145 -0.004023 -P 5.81441 11.73316 8.80572 -0.006443 0.002585 0.0018 -P 5.87218 8.79408 11.71005 -0.00145 -0.004606 -0.004023 -P 8.7248 5.651 5.67749 -0.010691 -0.014601 -0.017419 -P 5.651 8.7248 5.67749 -0.014601 -0.010691 -0.017419 -P 5.78465 5.78465 8.81563 -0.008685 -0.008685 -0.010963 -P 14.6574 8.79413 8.7906 -0.000978 0.000829 0.001941 -P 8.79413 14.6574 8.7906 0.000829 -0.000978 0.001941 -P 8.78671 8.78671 14.64591 0.000963 0.000963 0.001681 -P 8.77312 8.77312 2.93532 -0.001837 -0.001837 0.00062 -P 8.7692 2.92802 8.77328 0.002121 0.000537 3.5e-5 -P 2.92802 8.7692 8.77328 0.000537 0.002121 3.5e-5 -P 14.67952 11.7367 11.73948 0.001473 0.001798 -0.001123 -P 11.7367 14.67952 11.73948 0.001798 0.001473 -0.001123 -P 11.71857 11.71857 14.64807 -0.000471 -0.000471 0.00338 -P 14.65459 11.72534 5.84895 -0.008549 -0.000571 0.009511 -P 11.72534 14.65459 5.84895 -0.000571 -0.008549 0.009511 -P 14.62749 5.85828 11.69756 0.000644 -0.002209 0.001429 -P 11.71151 5.8581 14.63933 -0.000545 -0.000511 -0.000579 -P 5.85828 14.62749 11.69756 -0.002209 0.000644 0.001429 -P 5.8581 11.71151 14.63933 -0.000511 -0.000545 -0.000579 -P 14.6378 5.85095 5.86321 -0.000992 0.001203 0.003188 -P 11.70361 11.70361 2.94675 0.002533 0.002533 -0.000531 -P 11.70709 2.9228 11.71601 0.000358 0.000798 -0.001355 -P 5.85095 14.6378 5.86321 0.001203 -0.000992 0.003188 -P 5.85667 5.85667 14.63663 0.001197 0.001197 -0.00189 -P 2.9228 11.70709 11.71601 0.000798 0.000358 -0.001355 -P 11.71335 5.85616 2.93616 -0.002487 0.000145 -0.00153 -P 11.71629 2.9109 5.84323 -0.000998 -0.002776 0.001109 -P 5.85616 11.71335 2.93616 0.000145 -0.002487 -0.00153 -P 2.9109 11.71629 5.84323 -0.002776 -0.000998 0.001109 -P 5.84882 2.92442 11.71526 0.00242 0.000286 -0.000355 -P 2.92442 5.84882 11.71526 0.000286 0.00242 -0.000355 -P 5.83536 5.83536 2.90017 -0.002033 -0.002033 -0.001833 -P 5.82965 2.90033 5.83718 0.001602 0.001143 0.000882 -P 2.90033 5.82965 5.83718 0.001143 0.001602 0.000882 -P 14.73696 14.73696 8.765 -0.000676 -0.000676 0.002248 -P 14.65211 8.77921 14.64761 -0.001007 0.000892 -9.8e-5 -P 8.77921 14.65211 14.64761 0.000892 -0.001007 -9.8e-5 -P 14.62583 8.78281 2.93898 -0.003994 0.000961 0.004568 -P 14.64652 2.91346 8.78622 -0.003307 0.00244 -0.001298 -P 8.78281 14.62583 2.93898 0.000961 -0.003994 0.004568 -P 8.77759 2.93557 14.63102 0.000225 -1.0e-6 -0.000313 -P 2.91346 14.64652 8.78622 0.00244 -0.003307 -0.001298 -P 2.93557 8.77759 14.63102 -1.0e-6 0.000225 -0.000313 -P 8.75671 2.85021 2.84962 0.00205 6.3e-5 0.00037 -P 2.85021 8.75671 2.84962 6.3e-5 0.00205 0.00037 -P 2.89739 2.89739 8.76549 0.00198 0.00198 0.002117 -P 0.00957 11.71193 8.78157 -0.000543 0.000237 0.000406 -P 0.00719 8.78089 11.71382 0.000269 0.00048 -0.001489 -P 11.71193 0.00957 8.78157 0.000237 -0.000543 0.000406 -P 8.78089 0.00719 11.71382 0.00048 0.000269 -0.001489 -P 11.70595 8.78126 0.00847 0.000117 0.000925 -8.7e-5 -P 8.78126 11.70595 0.00847 0.000925 0.000117 -8.7e-5 -P 0.00012 8.78043 5.85187 0.001464 0.001281 0.001503 -P 0.00385 5.85243 8.78218 -4.3e-5 0.001752 0.001338 -P 8.78043 0.00012 5.85187 0.001281 0.001464 0.001503 -P 5.85243 0.00385 8.78218 0.001752 -4.3e-5 0.001338 -P 8.78098 5.85317 0.0025 2.8e-5 0.001595 0.000943 -P 5.85317 8.78098 0.0025 0.001595 2.8e-5 0.000943 -P 14.64451 14.64451 14.64803 0.000167 0.000167 0.001143 -P 14.63604 14.63604 2.92296 8.1e-5 8.1e-5 -0.000789 -P 14.63504 2.94032 14.63608 0.000981 -0.00164 -0.00035 -P 2.94032 14.63504 14.63608 -0.00164 0.000981 -0.00035 -P 14.62892 2.92984 2.91825 0.000472 -0.001348 0.000933 -P 2.92984 14.62892 2.91825 -0.001348 0.000472 0.000933 -P 2.923 2.923 14.62793 0.001073 0.001073 0.000592 -P 2.91818 2.91818 2.91257 0.000287 0.000287 -0.000405 -P 0.01708 14.6484 11.7214 0.000516 -0.000665 -0.000171 -P 0.01875 11.70981 14.65781 -0.000101 0.001579 -0.002625 -P 14.6484 0.01708 11.7214 -0.000665 0.000516 -0.000171 -P 14.63289 11.7076 0.00906 -0.001842 0.001037 0.001667 -P 11.70981 0.01875 14.65781 0.001579 -0.000101 -0.002625 -P 11.7076 14.63289 0.00906 0.001037 -0.001842 0.001667 -P 0.00468 14.64472 5.84268 -0.000378 -0.002257 -0.000411 -P 14.64472 0.00468 5.84268 -0.002257 -0.000378 -0.000411 -P 17.5541 5.8562 14.63199 0.001195 -0.001139 -0.00158 -P 14.63348 5.86013 17.55912 -0.000703 -0.001592 -0.000541 -P 17.55973 11.71046 2.91886 -0.002609 0.000231 0.002602 -P 5.8562 17.5541 14.63199 -0.001139 0.001195 -0.00158 -P 5.86013 14.63348 17.55912 -0.001592 -0.000703 -0.000541 -P 11.71046 17.55973 2.91886 0.000231 -0.002609 0.002602 -P 0.00296 2.93421 11.71037 -0.000776 0.000491 0.000915 -P 11.70776 2.93631 0.00198 0.001268 0.000664 -9.3e-5 -P 17.54788 5.84705 2.91907 0.001301 -0.000196 0.000298 -P 2.93421 0.00296 11.71037 0.000491 -0.000776 0.000915 -P 17.55162 2.92146 5.84087 -0.000288 0.000629 0.00086 -P 2.93631 11.70776 0.00198 0.000664 0.001268 -9.3e-5 -P 5.84705 17.54788 2.91907 -0.000196 0.001301 0.000298 -P 2.92146 17.55162 5.84087 0.000629 -0.000288 0.00086 -P 5.84444 2.91623 17.54356 -0.000231 0.001097 0.000481 -P 2.91623 5.84444 17.54356 0.001097 -0.000231 0.000481 -P 0.02701 0.02701 8.77122 -0.000553 -0.000553 0.001771 -P 17.54091 8.76982 17.54235 -0.001849 0.001669 0.000749 -P 8.76982 17.54091 17.54235 0.001669 -0.001849 0.000749 -P 0.00466 0.00466 14.63632 0.000316 0.000316 0.000892 -P 0.00564 14.63551 0.00118 -0.000473 0.00123 0.000213 -P 14.63551 0.00564 0.00118 0.00123 -0.000473 0.000213 -P 4.0e-5 4.0e-5 2.91951 -0.000611 -0.000611 -0.000844 -P 17.55738 2.92724 17.55616 0.00059 -0.000824 -6.4e-5 -P 2.92724 17.55738 17.55616 -0.000824 0.00059 -6.4e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.15124723 stress="-5.06165 1.34563 1.17901 1.34563 -5.06165 1.17901 1.17901 1.17901 -5.95752" pbc="T T T" -In 9.75739 9.75739 7.93692 0.021278 0.021278 -0.001362 -In 10.46892 10.46892 10.44235 0.006372 0.006372 0.018541 -In 10.24888 6.95469 7.14382 -0.026779 0.004557 0.004124 -In 6.95469 10.24888 7.14382 0.004557 -0.026779 0.004124 -In 7.29384 7.29384 10.24953 -0.007193 -0.007193 0.000857 -In 13.21602 10.32064 7.38245 0.002879 -0.009618 0.001444 -In 13.17944 7.34536 10.23941 0.00517 -0.005544 -0.002624 -In 10.32064 13.21602 7.38245 -0.009618 0.002879 0.001444 -In 10.25115 7.32837 13.18734 -0.012763 -0.007708 0.00336 -In 7.34536 13.17944 10.23941 -0.005544 0.00517 -0.002624 -In 7.32837 10.25115 13.18734 -0.007708 -0.012763 0.00336 -In 10.23338 10.23338 4.39613 -0.000364 -0.000364 -0.002242 -In 10.2294 4.37038 10.25623 0.000144 0.002281 0.002193 -In 4.37038 10.2294 10.25623 0.002281 0.000144 0.002193 -In 7.29517 7.29517 4.37092 -0.000653 -0.000653 -0.004669 -In 7.26184 4.3679 7.32092 0.00214 -0.003808 -0.003195 -In 4.3679 7.26184 7.32092 -0.003808 0.00214 -0.003195 -In 13.34663 13.34663 10.31252 0.000658 0.000658 -0.005104 -In 13.21852 10.27442 13.20865 -0.000347 -0.004106 0.000385 -In 10.27442 13.21852 13.20865 -0.004106 -0.000347 0.000385 -In 13.16464 7.32797 4.42425 -0.003928 0.000454 0.004405 -In 13.19177 4.36135 7.31299 -0.00075 0.000512 0.001516 -In 7.32797 13.16464 4.42425 0.000454 -0.003928 0.004405 -In 4.36135 13.19177 7.31299 0.000512 -0.00075 0.001516 -In 7.31534 4.40085 13.16471 0.005007 0.001927 -0.002193 -In 4.40085 7.31534 13.16471 0.001927 0.005007 -0.002193 -In 10.26329 4.26389 4.27106 -0.003187 -0.000824 -0.000836 -In 4.26389 10.26329 4.27106 -0.000824 -0.003187 -0.000836 -In 4.33455 4.33455 10.25096 0.006045 0.006045 -0.006119 -In 16.1158 10.26102 10.26236 0.000902 -0.000916 0.001084 -In 10.26102 16.1158 10.26236 -0.000916 0.000902 0.001084 -In 10.25153 10.25153 16.10666 -0.001292 -0.001292 0.000921 -In 16.1057 7.31614 7.31995 1.8e-5 0.001772 0.000783 -In 13.1778 13.1778 4.39157 0.000963 0.000963 0.001599 -In 13.16957 4.39694 13.16944 -0.000151 -0.000462 0.000992 -In 7.31614 16.1057 7.31995 0.001772 1.8e-5 0.000783 -In 7.3182 7.3182 16.10299 0.001217 0.001217 -0.000922 -In 4.39694 13.16957 13.16944 -0.000462 -0.000151 0.000992 -In 10.24529 7.31042 1.46978 -0.001594 0.002024 -0.000285 -In 7.31042 10.24529 1.46978 0.002024 -0.001594 -0.000285 -In 10.24174 1.46584 7.31473 -0.000351 -0.000499 0.002143 -In 7.31308 1.46733 10.24972 0.000271 0.000358 0.000101 -In 1.46584 10.24174 7.31473 -0.000499 -0.000351 0.002143 -In 1.46733 7.31308 10.24972 0.000358 0.000271 0.000101 -In 4.37734 4.37734 4.37712 -0.0013 -0.0013 0.000953 -In 16.12048 13.18699 7.31872 0.000202 0.001581 0.000868 -In 13.18699 16.12048 7.31872 0.001581 0.000202 0.000868 -In 16.09588 7.31703 13.16557 -0.000666 0.002116 0.001058 -In 13.17199 7.32492 16.10146 -5.7e-5 3.0e-5 -0.001949 -In 7.31703 16.09588 13.16557 0.002116 -0.000666 0.001058 -In 7.32492 13.17199 16.10146 3.0e-5 -5.7e-5 -0.001949 -In 16.10508 10.24604 4.38586 -0.003596 -0.001004 0.003737 -In 16.10054 4.39196 10.24395 -0.003277 0.002051 0.003578 -In 10.24604 16.10508 4.38586 -0.001004 -0.003596 0.003737 -In 10.24305 4.39225 16.09695 0.001747 0.002566 -0.00204 -In 4.39196 16.10054 10.24395 0.002051 -0.003277 0.003578 -In 4.39225 10.24305 16.09695 0.002566 0.001747 -0.00204 -In 13.16749 10.24535 1.47129 -3.3e-5 -0.000607 0.001513 -In 10.24535 13.16749 1.47129 -0.000607 -3.3e-5 0.001513 -In 13.17584 1.46373 10.25308 0.000862 0.0021 0.000119 -In 10.24376 1.4643 13.18273 0.000143 0.001411 -0.001018 -In 1.46373 13.17584 10.25308 0.0021 0.000862 0.000119 -In 1.4643 10.24376 13.18273 0.001411 0.000143 -0.001018 -In 7.30637 4.37692 1.44141 0.001016 -0.000738 -0.000942 -In 7.30782 1.44692 4.38146 -0.000145 0.001361 -0.000802 -In 4.37692 7.30637 1.44141 -0.000738 0.001016 -0.000942 -In 4.37554 1.44644 7.31058 2.3e-5 0.001048 -0.000414 -In 1.44692 7.30782 4.38146 0.001361 -0.000145 -0.000802 -In 1.44644 4.37554 7.31058 0.001048 2.3e-5 -0.000414 -In 16.13465 13.18851 13.20509 -0.000358 0.000789 -0.00044 -In 13.18851 16.13465 13.20509 0.000789 -0.000358 -0.00044 -In 13.18144 13.18144 16.11028 -0.000755 -0.000755 0.00153 -In 16.08952 4.387 4.38314 -0.001761 0.00269 0.002586 -In 4.387 16.08952 4.38314 0.00269 -0.001761 0.002586 -In 4.38481 4.38481 16.08583 0.001683 0.001683 -0.001082 -In 13.17324 4.4032 1.46058 -0.000765 0.001182 0.001333 -In 13.18066 1.45604 4.38029 -0.000222 -0.00137 -0.000624 -In 4.4032 13.17324 1.46058 0.001182 -0.000765 0.001333 -In 1.45604 13.18066 4.38029 -0.00137 -0.000222 -0.000624 -In 4.39592 1.45967 13.17764 0.000529 0.001181 -0.001426 -In 1.45967 4.39592 13.17764 0.001181 0.000529 -0.001426 -In 16.15975 16.15975 10.2666 0.000442 0.000442 0.000532 -In 16.09685 10.25164 16.10246 -0.003664 -0.004312 -0.003203 -In 10.25164 16.09685 16.10246 -0.004312 -0.003664 -0.003203 -In 16.08836 7.31938 1.46714 -0.004463 0.003403 0.003191 -In 16.10346 1.46118 7.31136 -0.001569 0.001365 0.001803 -In 7.31938 16.08836 1.46714 0.003403 -0.004463 0.003191 -In 1.46118 16.10346 7.31136 0.001365 -0.001569 0.001803 -In 7.31799 1.46091 16.0869 0.001965 -0.001234 0.000308 -In 1.46091 7.31799 16.0869 -0.001234 0.001965 0.000308 -In 10.25262 1.42301 1.41684 -0.003229 0.000331 -0.000336 -In 1.42301 10.25262 1.41684 0.000331 -0.003229 -0.000336 -In 1.46489 1.46489 10.255 0.002431 0.002431 -0.000866 -In 16.1001 16.1001 4.38202 -0.000741 -0.000741 0.000891 -In 16.09758 4.39798 16.10024 0.000115 5.3e-5 -0.002429 -In 16.09898 13.17558 1.4616 -0.000713 -0.000536 -0.00071 -In 4.39798 16.09758 16.10024 5.3e-5 0.000115 -0.002429 -In 13.17558 16.09898 1.4616 -0.000536 -0.000713 -0.00071 -In 16.10597 1.48018 13.18233 0.000214 0.000462 -0.000172 -In 13.17865 1.48187 16.10707 -0.000758 0.000304 -0.000336 -In 1.48018 16.10597 13.18233 0.000462 0.000214 -0.000172 -In 1.48187 13.17865 16.10707 0.000304 -0.000758 -0.000336 -In 4.38887 1.45713 1.45647 -0.00017 0.000531 -0.001417 -In 1.45713 4.38887 1.45647 0.000531 -0.00017 -0.001417 -In 1.4605 1.4605 4.38374 -0.000209 -0.000209 0.00121 -In 16.10694 16.10694 16.10625 0.000676 0.000676 0.000451 -In 16.09842 1.46699 1.462 -0.000175 -0.000103 -0.000791 -In 1.46699 16.09842 1.462 -0.000103 -0.000175 -0.000791 -In 1.46546 1.46546 16.09917 0.000541 0.000541 -0.001213 -P 7.93463 7.93463 7.91474 0.047634 0.047634 -0.000593 -P 11.90702 11.90702 8.89033 0.055351 0.055351 -0.022789 -P 11.76658 8.78578 11.76846 -0.004272 0.019401 -0.013082 -P 8.78578 11.76658 11.76846 0.019401 -0.004272 -0.013082 -P 11.66775 8.80503 5.96429 -0.011012 -0.011618 -5.9e-5 -P 11.73287 5.81467 8.80543 0.010588 -0.016721 0.007788 -P 8.80503 11.66775 5.96429 -0.011618 -0.011012 -5.9e-5 -P 8.7939 5.87233 11.7097 -0.006636 -0.004838 -0.002252 -P 5.81467 11.73287 8.80543 -0.016721 0.010588 0.007788 -P 5.87233 8.7939 11.7097 -0.004838 -0.006636 -0.002252 -P 8.72418 5.65063 5.67686 -0.012479 -0.019852 -0.021955 -P 5.65063 8.72418 5.67686 -0.019852 -0.012479 -0.021955 -P 5.78471 5.78471 8.81476 -0.016 -0.016 -0.010968 -P 14.65726 8.79416 8.79078 0.000501 0.001383 0.000717 -P 8.79416 14.65726 8.79078 0.001383 0.000501 0.000717 -P 8.78683 8.78683 14.64586 -0.000336 -0.000336 0.004587 -P 8.77307 8.77307 2.93553 -0.002815 -0.002815 -0.001877 -P 8.76929 2.92806 8.77332 0.002611 0.000511 -0.000743 -P 2.92806 8.76929 8.77332 0.000511 0.002611 -0.000743 -P 14.67953 11.73666 11.73946 0.001686 0.003881 -0.002655 -P 11.73666 14.67953 11.73946 0.003881 0.001686 -0.002655 -P 11.71847 11.71847 14.64819 0.000642 0.000642 0.0049 -P 14.65423 11.72534 5.84941 -0.011293 -0.000642 0.011976 -P 11.72534 14.65423 5.84941 -0.000642 -0.011293 0.011976 -P 14.62737 5.85836 11.69786 0.003564 -0.005599 -0.002483 -P 11.71159 5.85824 14.63913 -0.002247 -0.003306 0.00254 -P 5.85836 14.62737 11.69786 -0.005599 0.003564 -0.002483 -P 5.85824 11.71159 14.63913 -0.003306 -0.002247 0.00254 -P 14.63755 5.85123 5.86341 0.001482 -0.001195 0.002946 -P 11.70359 11.70359 2.94691 0.005177 0.005177 -0.003391 -P 11.70716 2.92291 11.71594 -0.000243 -2.8e-5 -0.001809 -P 5.85123 14.63755 5.86341 -0.001195 0.001482 0.002946 -P 5.85677 5.85677 14.63653 0.000758 0.000758 -0.001591 -P 2.92291 11.70716 11.71594 -2.8e-5 -0.000243 -0.001809 -P 11.71324 5.8564 2.93626 -0.003478 -0.002992 -0.003297 -P 11.71625 2.91079 5.84331 -0.001399 -0.002849 0.000231 -P 5.8564 11.71324 2.93626 -0.002992 -0.003478 -0.003297 -P 2.91079 11.71625 5.84331 -0.002849 -0.001399 0.000231 -P 5.84898 2.92445 11.7152 0.001678 0.000359 -0.000195 -P 2.92445 5.84898 11.7152 0.000359 0.001678 -0.000195 -P 5.83523 5.83523 2.90006 -0.002133 -0.002133 -0.001779 -P 5.82972 2.90041 5.83719 0.001561 0.000533 0.000693 -P 2.90041 5.82972 5.83719 0.000533 0.001561 0.000693 -P 14.73695 14.73695 8.76515 -0.002643 -0.002643 0.000545 -P 14.65176 8.77918 14.6473 0.00363 0.001635 0.004956 -P 8.77918 14.65176 14.6473 0.001635 0.00363 0.004956 -P 14.62536 8.78288 2.93947 -0.001084 0.000486 0.002263 -P 14.6463 2.91369 8.7862 -0.002747 0.001145 -0.002405 -P 8.78288 14.62536 2.93947 0.000486 -0.001084 0.002263 -P 8.77763 2.93563 14.63097 -0.000218 -0.000857 0.000632 -P 2.91369 14.6463 8.7862 0.001145 -0.002747 -0.002405 -P 2.93563 8.77763 14.63097 -0.000857 -0.000218 0.000632 -P 8.75672 2.85031 2.84969 0.003021 -0.001036 -9.6e-5 -P 2.85031 8.75672 2.84969 -0.001036 0.003021 -9.6e-5 -P 2.89758 2.89758 8.76548 0.001269 0.001269 0.003233 -P 0.00957 11.71195 8.78162 -0.001061 -2.8e-5 -0.000371 -P 0.00718 8.78087 11.71376 0.000657 0.000978 -0.002043 -P 11.71195 0.00957 8.78162 -2.8e-5 -0.001061 -0.000371 -P 8.78087 0.00718 11.71376 0.000978 0.000657 -0.002043 -P 11.70596 8.7813 0.00844 -5.0e-6 0.000955 0.000948 -P 8.7813 11.70596 0.00844 0.000955 -5.0e-6 0.000948 -P 0.00023 8.78049 5.85195 0.000777 0.00128 0.00162 -P 0.00385 5.8525 8.78228 -0.000209 0.002324 0.000539 -P 8.78049 0.00023 5.85195 0.00128 0.000777 0.00162 -P 5.8525 0.00385 8.78228 0.002324 -0.000209 0.000539 -P 8.78098 5.85328 0.00256 -0.000232 0.001223 0.001252 -P 5.85328 8.78098 0.00256 0.001223 -0.000232 0.001252 -P 14.64449 14.64449 14.64812 0.000738 0.000738 0.001013 -P 14.63601 14.63601 2.92287 0.000359 0.000359 0.000435 -P 14.63505 2.94025 14.636 0.001507 -0.002029 0.000853 -P 2.94025 14.63505 14.636 -0.002029 0.001507 0.000853 -P 14.62893 2.92973 2.91829 0.000752 -0.000787 0.001333 -P 2.92973 14.62893 2.91829 -0.000787 0.000752 0.001333 -P 2.92304 2.92304 14.62795 0.001466 0.001466 0.001044 -P 2.9182 2.9182 2.91249 0.000191 0.000191 0.000403 -P 0.01712 14.64835 11.72142 0.000184 -0.000164 -0.000927 -P 0.01873 11.70988 14.65765 1.1e-5 0.001509 -0.002185 -P 14.64835 0.01712 11.72142 -0.000164 0.000184 -0.000927 -P 14.63275 11.70765 0.00914 -0.000959 0.000971 0.002188 -P 11.70988 0.01873 14.65765 0.001509 1.1e-5 -0.002185 -P 11.70765 14.63275 0.00914 0.000971 -0.000959 0.002188 -P 0.00469 14.64458 5.84266 -0.000951 -0.001809 -0.000467 -P 14.64458 0.00469 5.84266 -0.001809 -0.000951 -0.000467 -P 17.55414 5.85617 14.63182 0.001649 -0.001273 -0.000109 -P 14.63341 5.86007 17.55905 -0.000118 -0.00181 0.000419 -P 17.5596 11.71044 2.91894 -0.00318 0.000417 0.003739 -P 5.85617 17.55414 14.63182 -0.001273 0.001649 -0.000109 -P 5.86007 14.63341 17.55905 -0.00181 -0.000118 0.000419 -P 11.71044 17.5596 2.91894 0.000417 -0.00318 0.003739 -P 0.00287 2.93429 11.71045 0.000234 -0.000467 -9.7e-5 -P 11.70779 2.9364 0.00196 0.001433 -0.000117 0.000699 -P 17.54797 5.84704 2.91903 0.001106 -0.000221 0.001126 -P 2.93429 0.00287 11.71045 -0.000467 0.000234 -9.7e-5 -P 17.55157 2.92151 5.84093 2.5e-5 0.000424 0.000376 -P 2.9364 11.70779 0.00196 -0.000117 0.001433 0.000699 -P 5.84704 17.54797 2.91903 -0.000221 0.001106 0.001126 -P 2.92151 17.55157 5.84093 0.000424 2.5e-5 0.000376 -P 5.84442 2.91628 17.54355 -0.000153 0.00113 0.000938 -P 2.91628 5.84442 17.54355 0.00113 -0.000153 0.000938 -P 0.02701 0.02701 8.7713 -0.001367 -0.001367 0.001076 -P 17.54075 8.76988 17.54241 -0.001463 0.001739 0.00089 -P 8.76988 17.54075 17.54241 0.001739 -0.001463 0.00089 -P 0.00469 0.00469 14.63634 0.000248 0.000248 0.001425 -P 0.0056 14.63555 0.00119 -0.000225 0.00148 0.000511 -P 14.63555 0.0056 0.00119 0.00148 -0.000225 0.000511 -P -3.0e-5 -3.0e-5 2.91941 -0.000219 -0.000219 0.0002 -P 17.5574 2.92717 17.55611 0.000744 -0.000308 0.000726 -P 2.92717 17.5574 17.55611 -0.000308 0.000744 0.000726 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.041747 stress="-5.36792 1.14582 0.72118 1.14582 -5.36792 0.72118 0.72118 0.72118 -5.51904" pbc="T T T" -In 8.93825 8.93825 9.35446 -0.232872 -0.232872 -0.436224 -In 10.55548 10.55548 10.48267 0.429866 0.429866 0.328002 -In 10.3135 7.20875 7.13478 -0.011588 -0.043319 -0.003186 -In 7.20875 10.3135 7.13478 -0.043319 -0.011588 -0.003186 -In 7.15835 7.15835 10.35151 -0.226681 -0.226681 0.098723 -In 13.20281 10.25065 7.33036 -0.003049 0.002997 -0.003818 -In 13.17575 7.34319 10.25251 -0.004015 -0.00773 0.002657 -In 10.25065 13.20281 7.33036 0.002997 -0.003049 -0.003818 -In 10.23488 7.33344 13.17163 0.015011 -0.002173 -0.000988 -In 7.34319 13.17575 10.25251 -0.00773 -0.004015 0.002657 -In 7.33344 10.23488 13.17163 -0.002173 0.015011 -0.000988 -In 10.23879 10.23879 4.38377 0.010601 0.010601 -0.007388 -In 10.22709 4.37784 10.24885 0.01785 -0.001241 -0.007978 -In 4.37784 10.22709 10.24885 -0.001241 0.01785 -0.007978 -In 7.31112 7.31112 4.3894 -0.005028 -0.005028 0.009602 -In 7.32221 4.37164 7.2919 -0.004738 0.002498 0.004434 -In 4.37164 7.32221 7.2919 0.002498 -0.004738 0.004434 -In 13.26108 13.26108 10.27104 0.002942 0.002942 0.025772 -In 13.24728 10.26527 13.2541 0.004895 0.023102 0.004405 -In 10.26527 13.24728 13.2541 0.023102 0.004895 0.004405 -In 13.19018 7.31131 4.37509 -0.007175 -0.00895 0.0014 -In 13.16783 4.39513 7.3313 -0.00589 0.00455 -0.004924 -In 7.31131 13.19018 4.37509 -0.00895 -0.007175 0.0014 -In 4.39513 13.16783 7.3313 0.00455 -0.00589 -0.004924 -In 7.30984 4.34418 13.21653 -0.024302 -0.002639 0.004117 -In 4.34418 7.30984 13.21653 -0.002639 -0.024302 0.004117 -In 10.28112 4.26378 4.29267 0.025052 -0.008921 -0.019132 -In 4.26378 10.28112 4.29267 -0.008921 0.025052 -0.019132 -In 4.33927 4.33927 10.24445 -0.007852 -0.007852 0.021014 -In 16.10783 10.25496 10.26016 -0.00327 0.000509 -0.000972 -In 10.25496 16.10783 10.26016 0.000509 -0.00327 -0.000972 -In 10.24772 10.24772 16.10987 0.004253 0.004253 -0.002954 -In 16.10376 7.31523 7.31909 -0.002181 -7.7e-5 -0.000636 -In 13.17266 13.17266 4.39177 -0.000783 -0.000783 -4.2e-5 -In 13.16652 4.39563 13.17339 0.002301 -0.000429 -6.2e-5 -In 7.31523 16.10376 7.31909 -7.7e-5 -0.002181 -0.000636 -In 7.31045 7.31045 16.10452 0.000537 0.000537 -0.001378 -In 4.39563 13.16652 13.17339 -0.000429 0.002301 -6.2e-5 -In 10.24355 7.30753 1.4715 0.005771 -0.00066 -0.001705 -In 7.30753 10.24355 1.4715 -0.00066 0.005771 -0.001705 -In 10.24622 1.46012 7.3175 0.004263 -0.002301 -0.001847 -In 7.31125 1.46485 10.25171 -0.000407 -0.003175 0.000546 -In 1.46012 10.24622 7.3175 -0.002301 0.004263 -0.001847 -In 1.46485 7.31125 10.25171 -0.003175 -0.000407 0.000546 -In 4.38398 4.38398 4.38327 -0.001296 -0.001296 0.000839 -In 16.10765 13.17586 7.32061 -0.002839 -0.003714 -0.000988 -In 13.17586 16.10765 7.32061 -0.003714 -0.002839 -0.000988 -In 16.1009 7.31476 13.17397 -0.001716 -0.000276 -0.00189 -In 13.1667 7.31376 16.10572 0.000298 0.001128 -0.001708 -In 7.31476 16.1009 13.17397 -0.000276 -0.001716 -0.00189 -In 7.31376 13.1667 16.10572 0.001128 0.000298 -0.001708 -In 16.1028 10.24704 4.38769 0.000242 0.000204 -0.00014 -In 16.0962 4.39257 10.24911 0.000533 0.000216 0.000726 -In 10.24704 16.1028 4.38769 0.000204 0.000242 -0.00014 -In 10.24617 4.39118 16.10244 0.003306 0.002134 0.000411 -In 4.39257 16.0962 10.24911 0.000216 0.000533 0.000726 -In 4.39118 10.24617 16.10244 0.002134 0.003306 0.000411 -In 13.1711 10.2463 1.46514 0.00021 0.000848 -0.001959 -In 10.2463 13.1711 1.46514 0.000848 0.00021 -0.001959 -In 13.1742 1.46509 10.25272 0.000603 -0.00257 -0.003358 -In 10.24548 1.46443 13.17853 0.003142 -0.001967 -0.003418 -In 1.46509 13.1742 10.25272 -0.00257 0.000603 -0.003358 -In 1.46443 10.24548 13.17853 -0.001967 0.003142 -0.003418 -In 7.30646 4.38025 1.45436 0.004641 0.001528 -0.002036 -In 7.31016 1.44842 4.38373 0.002457 -0.000851 0.000301 -In 4.38025 7.30646 1.45436 0.001528 0.004641 -0.002036 -In 4.38313 1.45561 7.31484 0.000724 -0.003642 0.004573 -In 1.44842 7.31016 4.38373 -0.000851 0.002457 0.000301 -In 1.45561 4.38313 7.31484 -0.003642 0.000724 0.004573 -In 16.11603 13.18625 13.18749 -0.005611 -0.000552 -0.000867 -In 13.18625 16.11603 13.18749 -0.000552 -0.005611 -0.000867 -In 13.1829 13.1829 16.12072 0.000366 0.000366 -0.005878 -In 16.08951 4.38297 4.39482 -0.004167 0.003893 0.000259 -In 4.38297 16.08951 4.39482 0.003893 -0.004167 0.000259 -In 4.3795 4.3795 16.10507 0.001118 0.001118 -0.005834 -In 13.18311 4.38631 1.45501 -0.004381 -0.002751 0.005835 -In 13.18896 1.45063 4.3945 -0.006446 0.004145 -0.006173 -In 4.38631 13.18311 1.45501 -0.002751 -0.004381 0.005835 -In 1.45063 13.18896 4.3945 0.004145 -0.006446 -0.006173 -In 4.38549 1.45732 13.17737 -0.001868 0.001912 -0.000191 -In 1.45732 4.38549 13.17737 0.001912 -0.001868 -0.000191 -In 16.1274 16.1274 10.25696 -0.000381 -0.000381 0.011147 -In 16.11209 10.25466 16.11636 -0.000586 0.012953 -0.001742 -In 10.25466 16.11209 16.11636 0.012953 -0.000586 -0.001742 -In 16.09087 7.31141 1.4654 -0.001336 -0.005049 0.001661 -In 16.09664 1.46645 7.3225 -0.001832 -0.000452 0.000632 -In 7.31141 16.09087 1.4654 -0.005049 -0.001336 0.001661 -In 1.46645 16.09664 7.3225 -0.000452 -0.001832 0.000632 -In 7.31004 1.44379 16.11418 -0.007812 -0.000748 -0.000454 -In 1.44379 7.31004 16.11418 -0.000748 -0.007812 -0.000454 -In 10.25326 1.43196 1.43089 0.016764 0.001112 0.001864 -In 1.43196 10.25326 1.43089 0.001112 0.016764 0.001864 -In 1.45291 1.45291 10.25343 -0.000499 -0.000499 0.010489 -In 16.10031 16.10031 4.39376 3.6e-5 3.6e-5 -0.00478 -In 16.09849 4.38832 16.09747 0.001397 -0.001808 0.001565 -In 16.10049 13.17795 1.47198 0.00362 -0.000555 -0.002074 -In 4.38832 16.09849 16.09747 -0.001808 0.001397 0.001565 -In 13.17795 16.10049 1.47198 -0.000555 0.00362 -0.002074 -In 16.10082 1.47066 13.17892 0.002317 -0.003687 0.001167 -In 13.17853 1.46953 16.09996 -0.00048 -0.003125 0.003221 -In 1.47066 16.10082 13.17892 -0.003687 0.002317 0.001167 -In 1.46953 13.17853 16.09996 -0.003125 -0.00048 0.003221 -In 4.38332 1.45544 1.46973 0.000761 -0.002146 -0.002236 -In 1.45544 4.38332 1.46973 -0.002146 0.000761 -0.002236 -In 1.45901 1.45901 4.39498 -0.001428 -0.001428 -0.000643 -In 16.10309 16.10309 16.10543 2.1e-5 2.1e-5 5.2e-5 -In 16.09971 1.46284 1.46573 -0.001232 -0.00086 -0.000212 -In 1.46284 16.09971 1.46573 -0.00086 -0.001232 -0.000212 -In 1.46238 1.46238 16.1023 -0.000821 -0.000821 -0.000534 -P 7.84195 7.84195 7.47471 0.050879 0.050879 0.083798 -P 11.83516 11.83516 8.76664 -0.019293 -0.019293 0.005668 -P 11.80259 8.80671 11.80693 -0.013423 -0.00171 -0.010626 -P 8.80671 11.80259 11.80693 -0.00171 -0.013423 -0.010626 -P 11.74785 8.80562 5.83104 -0.004851 -0.002489 0.004369 -P 11.69314 5.86901 8.79612 -0.004993 0.004693 -0.013539 -P 8.80562 11.74785 5.83104 -0.002489 -0.004851 0.004369 -P 8.7764 5.79847 11.76055 0.002737 0.032636 -0.017348 -P 5.86901 11.69314 8.79612 0.004693 -0.004993 -0.013539 -P 5.79847 8.7764 11.76055 0.032636 0.002737 -0.017348 -P 8.80861 5.69937 5.7066 -0.024055 0.040986 0.030162 -P 5.69937 8.80861 5.7066 0.040986 -0.024055 0.030162 -P 5.77318 5.77318 8.75973 0.007104 0.007104 -0.003948 -P 14.65119 8.78577 8.79104 0.001558 0.000719 -0.000449 -P 8.78577 14.65119 8.79104 0.000719 0.001558 -0.000449 -P 8.78088 8.78088 14.64868 -0.001766 -0.001766 0.000715 -P 8.77669 8.77669 2.92979 -0.001515 -0.001515 0.001411 -P 8.77536 2.91959 8.77783 -0.002279 0.002681 -1.9e-5 -P 2.91959 8.77536 8.77783 0.002681 -0.002279 -1.9e-5 -P 14.65458 11.72432 11.72832 -0.001093 -0.000989 -1.3e-5 -P 11.72432 14.65458 11.72832 -0.000989 -0.001093 -1.3e-5 -P 11.72095 11.72095 14.66284 -0.00085 -0.00085 -0.001002 -P 14.64499 11.71516 5.85213 0.001236 0.002968 0.000444 -P 11.71516 14.64499 5.85213 0.002968 0.001236 0.000444 -P 14.62887 5.85872 11.70786 0.001396 0.001383 0.000816 -P 11.70149 5.8607 14.6322 -0.002144 -0.001262 0.000674 -P 5.85872 14.62887 11.70786 0.001383 0.001396 0.000816 -P 5.8607 11.70149 14.6322 -0.001262 -0.002144 0.000674 -P 14.63212 5.85319 5.86219 0.000996 -0.000404 -0.000754 -P 11.70886 11.70886 2.9295 -0.001832 -0.001832 0.001725 -P 11.70706 2.92817 11.70986 -0.005559 0.001772 0.003324 -P 5.85319 14.63212 5.86219 -0.000404 0.000996 -0.000754 -P 5.8444 5.8444 14.64626 0.002245 0.002245 -0.004447 -P 2.92817 11.70706 11.70986 0.001772 -0.005559 0.003324 -P 11.71999 5.83914 2.91907 -0.006096 0.001096 0.005413 -P 11.73058 2.90593 5.85879 -0.006959 0.006432 -0.000407 -P 5.83914 11.71999 2.91907 0.001096 -0.006096 0.005413 -P 2.90593 11.73058 5.85879 0.006432 -0.006959 -0.000407 -P 5.84218 2.9189 11.71666 0.004059 0.005995 -0.00321 -P 2.9189 5.84218 11.71666 0.005995 0.004059 -0.00321 -P 5.84432 5.84432 2.91524 -0.00232 -0.00232 0.000644 -P 5.84251 2.91015 5.84267 -0.001848 0.001651 -0.004524 -P 2.91015 5.84251 5.84267 0.001651 -0.001848 -0.004524 -P 14.68694 14.68694 8.77443 -0.004865 -0.004865 -0.008244 -P 14.67377 8.7684 14.67955 -0.002305 -0.007323 -0.001925 -P 8.7684 14.67377 14.67955 -0.007323 -0.002305 -0.001925 -P 14.64085 8.78472 2.92168 -0.001174 0.002624 0.002008 -P 14.63313 2.92845 8.78722 -0.000183 0.000484 -0.000164 -P 8.78472 14.64085 2.92168 0.002624 -0.001174 0.002008 -P 8.78481 2.89896 14.66906 0.004709 0.010164 -0.010249 -P 2.92845 14.63313 8.78722 0.000484 -0.000183 -0.000164 -P 2.89896 8.78481 14.66906 0.010164 0.004709 -0.010249 -P 8.76362 2.86163 2.86501 -0.008566 0.009078 0.009855 -P 2.86163 8.76362 2.86501 0.009078 -0.008566 0.009855 -P 2.89344 2.89344 8.77325 0.002431 0.002431 -0.008486 -P 0.00286 11.71153 8.78699 0.002536 -0.001064 -0.001455 -P 0.00377 8.78015 11.71447 0.002827 -0.001396 -0.00104 -P 11.71153 0.00286 8.78699 -0.001064 0.002536 -0.001455 -P 8.78015 0.00377 11.71447 -0.001396 0.002827 -0.00104 -P 11.70609 8.77745 0.00904 -0.002378 -0.001032 0.001272 -P 8.77745 11.70609 0.00904 -0.001032 -0.002378 0.001272 -P 17.5601 8.78164 5.85369 0.001852 -0.001709 0.000205 -P 0.00076 5.85143 8.78444 0.002194 -0.000648 -0.001805 -P 8.78164 17.5601 5.85369 -0.001709 0.001852 0.000205 -P 5.85143 0.00076 8.78444 -0.000648 0.002194 -0.001805 -P 8.77862 5.84974 0.00434 -0.002705 1.5e-5 0.000225 -P 5.84974 8.77862 0.00434 1.5e-5 -0.002705 0.000225 -P 14.64044 14.64044 14.64565 0.000139 0.000139 0.00037 -P 14.63741 14.63741 2.93373 -0.000613 -0.000613 0.001122 -P 14.63332 2.93264 14.63382 -0.001476 0.001176 -0.001017 -P 2.93264 14.63332 14.63382 0.001176 -0.001476 -0.001017 -P 14.63421 2.92232 2.92672 -0.000885 0.000389 0.000418 -P 2.92232 14.63421 2.92672 0.000389 -0.000885 0.000418 -P 2.92148 2.92148 14.63555 0.000682 0.000682 -0.001087 -P 2.91836 2.91836 2.92837 0.000627 0.000627 -0.000804 -P 0.0091 14.64333 11.71513 0.001249 0.000248 -0.002369 -P 0.00744 11.7129 14.64341 0.000628 -0.003374 0.002099 -P 14.64333 0.0091 11.71513 0.000248 0.001249 -0.002369 -P 14.64117 11.71225 0.01251 0.000885 -0.002287 0.000387 -P 11.7129 0.00744 14.64341 -0.003374 0.000628 0.002099 -P 11.71225 14.64117 0.01251 -0.002287 0.000885 0.000387 -P 17.55838 14.6448 5.85864 0.0011 0.0005 0.001352 -P 14.6448 17.55838 5.85864 0.0005 0.0011 0.001352 -P 17.55814 5.84881 14.6361 0.000803 0.00248 0.001345 -P 14.63718 5.84981 17.55688 -0.000262 0.002347 0.000577 -P 0.00216 11.71369 2.92823 0.001186 -0.001861 -0.000103 -P 5.84881 17.55814 14.6361 0.00248 0.000803 0.001345 -P 5.84981 14.63718 17.55688 0.002347 -0.000262 0.000577 -P 11.71369 0.00216 2.92823 -0.001861 0.001186 -0.000103 -P 17.5583 2.92735 11.71072 0.001177 0.000484 -0.003182 -P 11.71289 2.92651 17.55974 -0.003894 -0.001468 0.001112 -P 17.54637 5.84431 2.92808 0.00124 -0.00064 -0.002677 -P 2.92735 17.5583 11.71072 0.000484 0.001177 -0.003182 -P 17.55391 2.92262 5.85386 0.001962 -0.000811 -0.002075 -P 2.92651 11.71289 17.55974 -0.001468 -0.003894 0.001112 -P 5.84431 17.54637 2.92808 -0.00064 0.00124 -0.002677 -P 2.92262 17.55391 5.85386 -0.000811 0.001962 -0.002075 -P 5.84249 2.91366 0.00043 -0.000279 0.000221 -0.001299 -P 2.91366 5.84249 0.00043 0.000221 -0.000279 -0.001299 -P 0.00769 0.00769 8.77759 -0.001223 -0.001223 -0.0067 -P 17.54244 8.77326 0.00242 0.004437 -0.004076 -0.000298 -P 8.77326 17.54244 0.00242 -0.004076 0.004437 -0.000298 -P 0.00158 0.00158 14.63767 9.0e-5 9.0e-5 -0.001206 -P 0.0022 14.63587 0.00365 0.00049 -0.000699 0.000365 -P 14.63587 0.0022 0.00365 -0.000699 0.00049 0.000365 -P 17.56034 17.56034 2.92816 -0.000438 -0.000438 -0.000315 -P 17.55815 2.92446 0.00036 -6.4e-5 5.7e-5 -0.000554 -P 2.92446 17.55815 0.00036 5.7e-5 -6.4e-5 -0.000554 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402184 stress="-5.40823 1.02031 0.70765 1.02031 -5.40823 0.70765 0.70765 0.70765 -5.36912" pbc="T T T" -In 8.92702 8.92702 9.33341 0.20247 0.20247 0.036368 -In 10.57622 10.57622 10.49849 0.046124 0.046124 0.126344 -In 10.31295 7.20666 7.13463 0.019864 -0.037976 -0.021671 -In 7.20666 10.31295 7.13463 -0.037976 0.019864 -0.021671 -In 7.14742 7.14742 10.35627 -0.160583 -0.160583 0.112511 -In 13.20266 10.25079 7.33017 0.000489 -0.006841 -0.003825 -In 13.17556 7.34281 10.25263 -0.003249 -0.002105 -0.003288 -In 10.25079 13.20266 7.33017 -0.006841 0.000489 -0.003825 -In 10.2356 7.33334 13.17158 0.002584 0.006645 0.000823 -In 7.34281 13.17556 10.25263 -0.002105 -0.003249 -0.003288 -In 7.33334 10.2356 13.17158 0.006645 0.002584 0.000823 -In 10.2393 10.2393 4.38341 0.004151 0.004151 -0.004214 -In 10.22796 4.37778 10.24846 0.009126 0.000483 -0.00666 -In 4.37778 10.22796 10.24846 0.000483 0.009126 -0.00666 -In 7.31088 7.31088 4.38986 -0.003149 -0.003149 0.005493 -In 7.32199 4.37176 7.29211 -0.000945 -0.000661 0.000809 -In 4.37176 7.32199 7.29211 -0.000661 -0.000945 0.000809 -In 13.26122 13.26122 10.27228 0.008802 0.008802 0.007162 -In 13.24751 10.26639 13.25431 0.005862 -0.000202 0.006596 -In 10.26639 13.24751 13.25431 -0.000202 0.005862 0.006596 -In 13.18983 7.31087 4.37515 -0.004319 -0.00323 0.002067 -In 13.16755 4.39535 7.33106 -0.002727 0.001794 -0.003691 -In 7.31087 13.18983 4.37515 -0.00323 -0.004319 0.002067 -In 4.39535 13.16755 7.33106 0.001794 -0.002727 -0.003691 -In 7.30867 4.34405 13.21673 -0.006276 0.002618 -0.000611 -In 4.34405 7.30867 13.21673 0.002618 -0.006276 -0.000611 -In 10.28233 4.26335 4.29174 -7.3e-5 0.006897 0.001599 -In 4.26335 10.28233 4.29174 0.006897 -7.3e-5 0.001599 -In 4.33889 4.33889 10.24546 -0.0065 -0.0065 0.008279 -In 16.10767 10.25498 10.26011 -0.000101 -0.001738 -0.002133 -In 10.25498 16.10767 10.26011 -0.001738 -0.000101 -0.002133 -In 10.24792 10.24792 16.10973 -0.000107 -0.000107 -0.001085 -In 16.10365 7.31522 7.31906 -0.000849 0.000265 -0.000908 -In 13.17262 13.17262 4.39176 -0.000432 -0.000432 -0.001448 -In 13.16663 4.39561 13.17339 0.001565 -0.000711 -0.000162 -In 7.31522 16.10365 7.31906 0.000265 -0.000849 -0.000908 -In 7.31048 7.31048 16.10445 0.001475 0.001475 -0.000373 -In 4.39561 13.16663 13.17339 -0.000711 0.001565 -0.000162 -In 10.24383 7.3075 1.47142 0.000312 0.00112 -0.000679 -In 7.3075 10.24383 1.47142 0.00112 0.000312 -0.000679 -In 10.24642 1.46001 7.31741 0.000466 5.0e-5 -0.001576 -In 7.31123 1.4647 10.25173 0.001005 -0.001468 -0.001341 -In 1.46001 10.24642 7.31741 5.0e-5 0.000466 -0.001576 -In 1.4647 7.31123 10.25173 -0.001468 0.001005 -0.001341 -In 4.38392 4.38392 4.38331 -0.001213 -0.001213 -0.001431 -In 16.10751 13.17568 7.32056 -0.00011 -0.001347 -0.000719 -In 13.17568 16.10751 7.32056 -0.001347 -0.00011 -0.000719 -In 16.10081 7.31474 13.17388 -0.000377 0.001081 -0.000341 -In 13.16672 7.31382 16.10564 0.000284 0.001894 -0.00053 -In 7.31474 16.10081 13.17388 0.001081 -0.000377 -0.000341 -In 7.31382 13.16672 16.10564 0.001894 0.000284 -0.00053 -In 16.10281 10.24705 4.38768 0.000335 -0.002346 0.000123 -In 16.09622 4.39258 10.24915 9.7e-5 3.6e-5 -0.001086 -In 10.24705 16.10281 4.38768 -0.002346 0.000335 0.000123 -In 10.24633 4.39128 16.10246 -0.001241 0.001012 0.00069 -In 4.39258 16.09622 10.24915 3.6e-5 9.7e-5 -0.001086 -In 4.39128 10.24633 16.10246 0.001012 -0.001241 0.00069 -In 13.17111 10.24634 1.46505 -2.3e-5 -0.000576 -0.00091 -In 10.24634 13.17111 1.46505 -0.000576 -2.3e-5 -0.00091 -In 13.17422 1.46497 10.25255 -0.000273 0.000413 -0.002046 -In 10.24563 1.46434 13.17837 -7.2e-5 -0.000664 -0.001486 -In 1.46497 13.17422 10.25255 0.000413 -0.000273 -0.002046 -In 1.46434 10.24563 13.17837 -0.000664 -7.2e-5 -0.001486 -In 7.30668 4.38032 1.45427 0.001144 0.00148 -0.001052 -In 7.31028 1.44837 4.38375 0.000853 -0.000314 0.000293 -In 4.38032 7.30668 1.45427 0.00148 0.001144 -0.001052 -In 4.38317 1.45544 7.31506 0.000452 -0.001554 0.000149 -In 1.44837 7.31028 4.38375 -0.000314 0.000853 0.000293 -In 1.45544 4.38317 7.31506 -0.001554 0.000452 0.000149 -In 16.11576 13.18622 13.18745 -0.001095 0.000822 0.000859 -In 13.18622 16.11576 13.18745 0.000822 -0.001095 0.000859 -In 13.18291 13.18291 16.12043 0.000922 0.000922 -0.001607 -In 16.08931 4.38316 4.39483 -0.001063 0.001967 3.5e-5 -In 4.38316 16.08931 4.39483 0.001967 -0.001063 3.5e-5 -In 4.37955 4.37955 16.10479 0.000884 0.000884 -0.002743 -In 13.1829 4.38618 1.45529 -0.002729 -0.000688 0.003283 -In 13.18865 1.45083 4.3942 -0.003958 0.00312 -0.001241 -In 4.38618 13.1829 1.45529 -0.000688 -0.002729 0.003283 -In 1.45083 13.18865 4.3942 0.00312 -0.003958 -0.001241 -In 4.3854 1.45742 13.17736 -0.000263 0.001135 -7.5e-5 -In 1.45742 4.3854 13.17736 0.001135 -0.000263 -7.5e-5 -In 16.12738 16.12738 10.2575 -0.001133 -0.001133 0.002449 -In 16.11206 10.25528 16.11627 -0.000466 0.001605 -0.000618 -In 10.25528 16.11206 16.11627 0.001605 -0.000466 -0.000618 -In 16.0908 7.31117 1.46548 -0.00025 -0.000848 0.000913 -In 16.09655 1.46643 7.32253 -0.00091 0.000583 -0.000646 -In 7.31117 16.0908 1.46548 -0.000848 -0.00025 0.000913 -In 1.46643 16.09655 7.32253 0.000583 -0.00091 -0.000646 -In 7.30967 1.44375 16.11415 -0.000965 0.003041 -0.002079 -In 1.44375 7.30967 16.11415 0.003041 -0.000965 -0.002079 -In 10.25407 1.43201 1.43098 0.003256 0.002389 0.002984 -In 1.43201 10.25407 1.43098 0.002389 0.003256 0.002984 -In 1.45289 1.45289 10.25393 -9.1e-5 -9.1e-5 0.001985 -In 16.10032 16.10032 4.39352 2.0e-5 2.0e-5 -0.001657 -In 16.09856 4.38823 16.09754 0.00051 -0.000624 0.001156 -In 16.10066 13.17792 1.47188 0.001594 -0.000209 -0.000912 -In 4.38823 16.09856 16.09754 -0.000624 0.00051 0.001156 -In 13.17792 16.10066 1.47188 -0.000209 0.001594 -0.000912 -In 16.10093 1.47048 13.17897 0.001085 -0.001192 0.000552 -In 13.17851 1.46937 16.10011 -0.000187 -0.001167 0.001805 -In 1.47048 16.10093 13.17897 -0.001192 0.001085 0.000552 -In 1.46937 13.17851 16.10011 -0.001167 -0.000187 0.001805 -In 4.38336 1.45534 1.46962 -1.0e-5 -4.0e-6 -0.001653 -In 1.45534 4.38336 1.46962 -4.0e-6 -1.0e-5 -0.001653 -In 1.45894 1.45894 4.39495 -9.8e-5 -9.8e-5 -0.00136 -In 16.10309 16.10309 16.10543 0.000408 0.000408 0.000649 -In 16.09965 1.4628 1.46572 -0.00039 -6.5e-5 0.000142 -In 1.4628 16.09965 1.46572 -6.5e-5 -0.00039 0.000142 -In 1.46234 1.46234 16.10227 -0.000163 -0.000163 7.2e-5 -P 7.8444 7.8444 7.47875 -0.09566 -0.09566 -0.134996 -P 11.83422 11.83422 8.76691 0.027492 0.027492 -0.033804 -P 11.80194 8.80663 11.80641 0.01218 0.000551 0.008508 -P 8.80663 11.80194 11.80641 0.000551 0.01218 0.008508 -P 11.74762 8.8055 5.83125 -0.009407 -0.005962 0.007721 -P 11.6929 5.86924 8.79547 0.00035 0.001574 -0.006555 -P 8.8055 11.74762 5.83125 -0.005962 -0.009407 0.007721 -P 8.77653 5.80004 11.75972 0.002157 0.012455 -0.007646 -P 5.86924 11.6929 8.79547 0.001574 0.00035 -0.006555 -P 5.80004 8.77653 11.75972 0.012455 0.002157 -0.007646 -P 8.80745 5.70135 5.70806 -0.009836 0.010799 0.005927 -P 5.70135 8.80745 5.70806 0.010799 -0.009836 0.005927 -P 5.77352 5.77352 8.75954 -0.033088 -0.033088 -0.029569 -P 14.65126 8.78581 8.79102 -0.002149 0.000641 0.000647 -P 8.78581 14.65126 8.79102 0.000641 -0.002149 0.000647 -P 8.78079 8.78079 14.64871 0.000467 0.000467 -0.001781 -P 8.77661 8.77661 2.92986 -0.001071 -0.001071 0.001294 -P 8.77525 2.91972 8.77783 -0.000768 0.001572 0.000535 -P 2.91972 8.77525 8.77783 0.001572 -0.000768 0.000535 -P 14.65452 11.72427 11.72832 0.000545 -0.001014 -0.000388 -P 11.72427 14.65452 11.72832 -0.001014 0.000545 -0.000388 -P 11.72091 11.72091 14.66279 0.000772 0.000772 9.3e-5 -P 14.64505 11.71531 5.85216 -0.001875 0.002564 0.001228 -P 11.71531 14.64505 5.85216 0.002564 -0.001875 0.001228 -P 14.62894 5.85879 11.7079 -0.000258 0.000318 0.000674 -P 11.70139 5.86064 14.63224 0.001605 -0.000911 -0.001484 -P 5.85879 14.62894 11.7079 0.000318 -0.000258 0.000674 -P 5.86064 11.70139 14.63224 -0.000911 0.001605 -0.001484 -P 14.63217 5.85318 5.86215 -9.2e-5 0.000118 -4.2e-5 -P 11.70877 11.70877 2.92958 0.001931 0.001931 -0.001836 -P 11.70679 2.92826 11.71002 -0.000498 0.000636 0.001582 -P 5.85318 14.63217 5.86215 0.000118 -9.2e-5 -4.2e-5 -P 5.84451 5.84451 14.64605 0.001358 0.001358 -0.000159 -P 2.92826 11.70679 11.71002 0.000636 -0.000498 0.001582 -P 11.71969 5.83919 2.91933 -0.001682 0.001981 5.9e-5 -P 11.73025 2.90624 5.85877 -0.002408 0.002423 -0.000344 -P 5.83919 11.71969 2.91933 0.001981 -0.001682 5.9e-5 -P 2.90624 11.73025 5.85877 0.002423 -0.002408 -0.000344 -P 5.84238 2.91919 11.71651 0.001645 0.000485 -0.00245 -P 2.91919 5.84238 11.71651 0.000485 0.001645 -0.00245 -P 5.84421 5.84421 2.91527 -0.001669 -0.001669 -0.001439 -P 5.84242 2.91023 5.84245 -0.001486 0.000784 -0.000262 -P 2.91023 5.84242 5.84245 0.000784 -0.001486 -0.000262 -P 14.6867 14.6867 8.77403 -0.003152 -0.003152 -8.8e-5 -P 14.67366 8.76805 14.67946 0.001236 0.000902 0.000355 -P 8.76805 14.67366 14.67946 0.000902 0.001236 0.000355 -P 14.64079 8.78485 2.92178 -0.002749 -0.000319 0.002597 -P 14.63312 2.92847 8.78721 -0.001904 0.002484 -0.001236 -P 8.78485 14.64079 2.92178 -0.000319 -0.002749 0.002597 -P 8.78503 2.89945 14.66856 0.000536 0.005395 -0.006356 -P 2.92847 14.63312 8.78721 0.002484 -0.001904 -0.001236 -P 2.89945 8.78503 14.66856 0.005395 0.000536 -0.006356 -P 8.7632 2.86206 2.86549 -0.001474 0.00378 0.003826 -P 2.86206 8.7632 2.86549 0.00378 -0.001474 0.003826 -P 2.89355 2.89355 8.77284 0.001139 0.001139 -0.001626 -P 0.00299 11.71148 8.78692 -1.3e-5 -0.000646 -0.000462 -P 0.00391 8.78008 11.71442 0.00014 -0.000106 -0.000777 -P 11.71148 0.00299 8.78692 -0.000646 -1.3e-5 -0.000462 -P 8.78008 0.00391 11.71442 -0.000106 0.00014 -0.000777 -P 11.70597 8.7774 0.0091 -8.4e-5 0.000244 -0.000596 -P 8.7774 11.70597 0.0091 0.000244 -8.4e-5 -0.000596 -P 17.56019 8.78155 5.8537 0.00025 -0.000308 0.000574 -P 0.00086 5.8514 8.78436 -0.000158 0.000339 -0.000105 -P 8.78155 17.56019 5.8537 -0.000308 0.00025 0.000574 -P 5.8514 0.00086 8.78436 0.000339 -0.000158 -0.000105 -P 8.77849 5.84974 0.00435 1.0e-5 0.000564 -0.000815 -P 5.84974 8.77849 0.00435 0.000564 1.0e-5 -0.000815 -P 14.64045 14.64045 14.64566 1.6e-5 1.6e-5 -0.00042 -P 14.63738 14.63738 2.93378 -0.000979 -0.000979 -0.000901 -P 14.63325 2.9327 14.63377 -0.000754 -0.000663 -4.2e-5 -P 2.9327 14.63325 14.63377 -0.000663 -0.000754 -4.2e-5 -P 14.63417 2.92234 2.92674 -0.000554 0.00033 4.0e-5 -P 2.92234 14.63417 2.92674 0.00033 -0.000554 4.0e-5 -P 2.92151 2.92151 14.6355 0.000106 0.000106 -0.001084 -P 2.91839 2.91839 2.92833 -0.000553 -0.000553 -0.001537 -P 0.00916 14.64334 11.71502 0.000396 -0.001798 0.00019 -P 0.00747 11.71274 14.64351 9.0e-5 0.000364 -0.001359 -P 14.64334 0.00916 11.71502 -0.001798 0.000396 0.00019 -P 14.64121 11.71214 0.01253 -0.000951 0.001063 -6.8e-5 -P 11.71274 0.00747 14.64351 0.000364 9.0e-5 -0.001359 -P 11.71214 14.64121 0.01253 0.001063 -0.000951 -6.8e-5 -P 17.55843 14.64483 5.85871 0.000888 -0.00217 -0.001191 -P 14.64483 17.55843 5.85871 -0.00217 0.000888 -0.001191 -P 17.55818 5.84893 14.63617 -0.000229 -0.000223 -0.001576 -P 14.63717 5.84992 17.55691 -0.002566 -0.000756 0.000716 -P 0.00222 11.7136 2.92823 -0.001283 0.000139 0.001189 -P 5.84893 17.55818 14.63617 -0.000223 -0.000229 -0.001576 -P 5.84992 14.63717 17.55691 -0.000756 -0.002566 0.000716 -P 11.7136 0.00222 2.92823 0.000139 -0.001283 0.001189 -P 17.55836 2.92738 11.71057 -0.00022 0.001046 -0.000256 -P 11.71271 2.92644 17.55979 -0.000105 0.000887 -0.00042 -P 17.54643 5.84428 2.92795 0.000771 -0.000674 -0.000559 -P 2.92738 17.55836 11.71057 0.001046 -0.00022 -0.000256 -P 17.554 2.92258 5.85376 -0.000359 0.000205 -0.001231 -P 2.92644 11.71271 17.55979 0.000887 -0.000105 -0.00042 -P 5.84428 17.54643 2.92795 -0.000674 0.000771 -0.000559 -P 2.92258 17.554 5.85376 0.000205 -0.000359 -0.001231 -P 5.84248 2.91367 0.00037 -0.000656 0.00154 -0.001234 -P 2.91367 5.84248 0.00037 0.00154 -0.000656 -0.001234 -P 0.00763 0.00763 8.77726 -0.000696 -0.000696 -0.000751 -P 17.54265 8.77307 0.0024 0.002914 0.000486 0.001038 -P 8.77307 17.54265 0.0024 0.000486 0.002914 0.001038 -P 0.00158 0.00158 14.63761 -0.000331 -0.000331 0.000116 -P 0.00223 14.63583 0.00367 -0.00014 7.9e-5 -0.000142 -P 14.63583 0.00223 0.00367 7.9e-5 -0.00014 -0.000142 -P 17.56032 17.56032 2.92815 -0.000451 -0.000451 -0.001417 -P 17.55814 2.92446 0.00033 -0.000417 -0.001139 -0.000489 -P 2.92446 17.55814 0.00033 -0.001139 -0.000417 -0.000489 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402249 stress="-5.40929 1.01514 0.70738 1.01514 -5.40929 0.70738 0.70738 0.70738 -5.36134" pbc="T T T" -In 8.92647 8.92647 9.33238 0.22284 0.22284 0.05946 -In 10.57723 10.57723 10.49927 0.028716 0.028716 0.117301 -In 10.31292 7.20656 7.13462 0.021471 -0.037867 -0.02259 -In 7.20656 10.31292 7.13462 -0.037867 0.021471 -0.02259 -In 7.14688 7.14688 10.35651 -0.157299 -0.157299 0.113094 -In 13.20265 10.2508 7.33016 0.000658 -0.007287 -0.003811 -In 13.17555 7.3428 10.25264 -0.003278 -0.001895 -0.003565 -In 10.2508 13.20265 7.33016 -0.007287 0.000658 -0.003811 -In 10.23564 7.33333 13.17158 0.002064 0.007066 0.000842 -In 7.3428 13.17555 10.25264 -0.001895 -0.003278 -0.003565 -In 7.33333 10.23564 13.17158 0.007066 0.002064 0.000842 -In 10.23932 10.23932 4.3834 0.003826 0.003826 -0.004067 -In 10.228 4.37778 10.24845 0.008655 0.000552 -0.006593 -In 4.37778 10.228 10.24845 0.000552 0.008655 -0.006593 -In 7.31086 7.31086 4.38988 -0.003072 -0.003072 0.005213 -In 7.32197 4.37177 7.29212 -0.000664 -0.000887 0.00054 -In 4.37177 7.32197 7.29212 -0.000887 -0.000664 0.00054 -In 13.26123 13.26123 10.27234 0.009087 0.009087 0.006248 -In 13.24752 10.26644 13.25432 0.005934 -0.001282 0.006733 -In 10.26644 13.24752 13.25432 -0.001282 0.005934 0.006733 -In 13.18982 7.31085 4.37516 -0.004152 -0.002934 0.002093 -In 13.16754 4.39536 7.33105 -0.002643 0.001736 -0.003666 -In 7.31085 13.18982 4.37516 -0.002934 -0.004152 0.002093 -In 4.39536 13.16754 7.33105 0.001736 -0.002643 -0.003666 -In 7.30861 4.34404 13.21674 -0.005438 0.002855 -0.00081 -In 4.34404 7.30861 13.21674 0.002855 -0.005438 -0.00081 -In 10.28239 4.26333 4.2917 -0.001309 0.007664 0.002609 -In 4.26333 10.28239 4.2917 0.007664 -0.001309 0.002609 -In 4.33888 4.33888 10.24551 -0.00643 -0.00643 0.007635 -In 16.10766 10.25498 10.26011 6.5e-5 -0.001848 -0.002188 -In 10.25498 16.10766 10.26011 -0.001848 6.5e-5 -0.002188 -In 10.24793 10.24793 16.10972 -0.000309 -0.000309 -0.00099 -In 16.10365 7.31522 7.31906 -0.000771 0.000276 -0.000927 -In 13.17262 13.17262 4.39176 -0.000427 -0.000427 -0.001518 -In 13.16663 4.39561 13.17339 0.001563 -0.000737 -0.000166 -In 7.31522 16.10365 7.31906 0.000276 -0.000771 -0.000927 -In 7.31048 7.31048 16.10445 0.00152 0.00152 -0.000327 -In 4.39561 13.16663 13.17339 -0.000737 0.001563 -0.000166 -In 10.24384 7.3075 1.47141 -3.0e-6 0.001221 -0.000615 -In 7.3075 10.24384 1.47141 0.001221 -3.0e-6 -0.000615 -In 10.24643 1.46001 7.3174 0.000305 0.000146 -0.001564 -In 7.31123 1.46469 10.25173 0.001069 -0.001398 -0.001427 -In 1.46001 10.24643 7.3174 0.000146 0.000305 -0.001564 -In 1.46469 7.31123 10.25173 -0.001398 0.001069 -0.001427 -In 4.38391 4.38391 4.38332 -0.001316 -0.001316 -0.001483 -In 16.1075 13.17567 7.32056 3.7e-5 -0.001207 -0.000702 -In 13.17567 16.1075 7.32056 -0.001207 3.7e-5 -0.000702 -In 16.10081 7.31474 13.17387 -0.000301 0.00116 -0.000214 -In 13.16672 7.31382 16.10563 0.000287 0.001937 -0.000478 -In 7.31474 16.10081 13.17387 0.00116 -0.000301 -0.000214 -In 7.31382 13.16672 16.10563 0.001937 0.000287 -0.000478 -In 16.10281 10.24705 4.38768 0.000353 -0.002416 0.00013 -In 16.09622 4.39258 10.24915 8.0e-5 2.8e-5 -0.001134 -In 10.24705 16.10281 4.38768 -0.002416 0.000353 0.00013 -In 10.24634 4.39128 16.10246 -0.001473 0.000947 0.000701 -In 4.39258 16.09622 10.24915 2.8e-5 8.0e-5 -0.001134 -In 4.39128 10.24634 16.10246 0.000947 -0.001473 0.000701 -In 13.17111 10.24634 1.46505 -3.0e-5 -0.000636 -0.000864 -In 10.24634 13.17111 1.46505 -0.000636 -3.0e-5 -0.000864 -In 13.17423 1.46496 10.25255 -0.000298 0.000544 -0.001994 -In 10.24564 1.46433 13.17836 -0.000213 -0.000594 -0.001394 -In 1.46496 13.17423 10.25255 0.000544 -0.000298 -0.001994 -In 1.46433 10.24564 13.17836 -0.000594 -0.000213 -0.001394 -In 7.30669 4.38032 1.45426 0.000903 0.001457 -0.00097 -In 7.31029 1.44837 4.38375 0.000776 -0.000281 0.000285 -In 4.38032 7.30669 1.45426 0.001457 0.000903 -0.00097 -In 4.38317 1.45543 7.31507 0.000437 -0.00148 -1.4e-5 -In 1.44837 7.31029 4.38375 -0.000281 0.000776 0.000285 -In 1.45543 4.38317 7.31507 -0.00148 0.000437 -1.4e-5 -In 16.11574 13.18622 13.18745 -0.000737 0.000919 0.000973 -In 13.18622 16.11574 13.18745 0.000919 -0.000737 0.000973 -In 13.18291 13.18291 16.12042 0.000945 0.000945 -0.001312 -In 16.0893 4.38317 4.39483 -0.000908 0.001876 2.6e-5 -In 4.38317 16.0893 4.39483 0.001876 -0.000908 2.6e-5 -In 4.37956 4.37956 16.10477 0.000872 0.000872 -0.002598 -In 13.18289 4.38617 1.4553 -0.002653 -0.000588 0.003161 -In 13.18864 1.45084 4.39419 -0.003832 0.003065 -0.000998 -In 4.38617 13.18289 1.4553 -0.000588 -0.002653 0.003161 -In 1.45084 13.18864 4.39419 0.003065 -0.003832 -0.000998 -In 4.3854 1.45742 13.17736 -0.000203 0.001057 -4.4e-5 -In 1.45742 4.3854 13.17736 0.001057 -0.000203 -4.4e-5 -In 16.12738 16.12738 10.25752 -0.001163 -0.001163 0.002007 -In 16.11206 10.25531 16.11627 -0.00046 0.00104 -0.000564 -In 10.25531 16.11206 16.11627 0.00104 -0.00046 -0.000564 -In 16.0908 7.31115 1.46549 -0.0002 -0.000651 0.00088 -In 16.09654 1.46642 7.32254 -0.0009 0.000619 -0.000696 -In 7.31115 16.0908 1.46549 -0.000651 -0.0002 0.00088 -In 1.46642 16.09654 7.32254 0.000619 -0.0009 -0.000696 -In 7.30965 1.44375 16.11415 -0.00065 0.003215 -0.00216 -In 1.44375 7.30965 16.11415 0.003215 -0.00065 -0.00216 -In 10.25411 1.43202 1.43099 0.00264 0.002441 0.003023 -In 1.43202 10.25411 1.43099 0.002441 0.00264 0.003023 -In 1.45289 1.45289 10.25396 -7.5e-5 -7.5e-5 0.001598 -In 16.10032 16.10032 4.39351 1.6e-5 1.6e-5 -0.001503 -In 16.09856 4.38822 16.09755 0.000474 -0.00057 0.001134 -In 16.10067 13.17792 1.47188 0.001467 -0.000192 -0.00085 -In 4.38822 16.09856 16.09755 -0.00057 0.000474 0.001134 -In 13.17792 16.10067 1.47188 -0.000192 0.001467 -0.00085 -In 16.10094 1.47047 13.17898 0.001008 -0.001049 0.000508 -In 13.17851 1.46937 16.10012 -0.000175 -0.001078 0.001732 -In 1.47047 16.10094 13.17898 -0.001049 0.001008 0.000508 -In 1.46937 13.17851 16.10012 -0.001078 -0.000175 0.001732 -In 4.38336 1.45534 1.46961 -4.4e-5 9.5e-5 -0.00162 -In 1.45534 4.38336 1.46961 9.5e-5 -4.4e-5 -0.00162 -In 1.45893 1.45893 4.39495 -3.1e-5 -3.1e-5 -0.00139 -In 16.10309 16.10309 16.10543 0.000421 0.000421 0.000677 -In 16.09964 1.4628 1.46572 -0.000347 -1.0e-5 0.000158 -In 1.4628 16.09964 1.46572 -1.0e-5 -0.000347 0.000158 -In 1.46234 1.46234 16.10227 -0.000127 -0.000127 9.3e-5 -P 7.84452 7.84452 7.47895 -0.103267 -0.103267 -0.14615 -P 11.83418 11.83418 8.76692 0.029735 0.029735 -0.03577 -P 11.80191 8.80663 11.80639 0.013367 0.000688 0.009381 -P 8.80663 11.80191 11.80639 0.000688 0.013367 0.009381 -P 11.7476 8.80549 5.83126 -0.009627 -0.006124 0.007877 -P 11.69288 5.86925 8.79544 0.000606 0.001423 -0.006218 -P 8.80549 11.7476 5.83126 -0.006124 -0.009627 0.007877 -P 8.77654 5.80012 11.75968 0.002131 0.011529 -0.007211 -P 5.86925 11.69288 8.79544 0.001423 0.000606 -0.006218 -P 5.80012 8.77654 11.75968 0.011529 0.002131 -0.007211 -P 8.80739 5.70145 5.70813 -0.009167 0.009371 0.004767 -P 5.70145 8.80739 5.70813 0.009371 -0.009167 0.004767 -P 5.77354 5.77354 8.75953 -0.035073 -0.035073 -0.030855 -P 14.65127 8.78581 8.79102 -0.002326 0.000637 0.000698 -P 8.78581 14.65127 8.79102 0.000637 -0.002326 0.000698 -P 8.78079 8.78079 14.64871 0.000576 0.000576 -0.001901 -P 8.77661 8.77661 2.92986 -0.00105 -0.00105 0.00129 -P 8.77525 2.91973 8.77783 -0.000694 0.001521 0.000559 -P 2.91973 8.77525 8.77783 0.001521 -0.000694 0.000559 -P 14.65452 11.72427 11.72832 0.000616 -0.001016 -0.000407 -P 11.72427 14.65452 11.72832 -0.001016 0.000616 -0.000407 -P 11.7209 11.7209 14.66279 0.000854 0.000854 0.000138 -P 14.64506 11.71531 5.85216 -0.002027 0.002546 0.001268 -P 11.71531 14.64506 5.85216 0.002546 -0.002027 0.001268 -P 14.62894 5.85879 11.7079 -0.000343 0.000273 0.000667 -P 11.70138 5.86064 14.63224 0.00178 -0.000886 -0.001599 -P 5.85879 14.62894 11.7079 0.000273 -0.000343 0.000667 -P 5.86064 11.70138 14.63224 -0.000886 0.00178 -0.001599 -P 14.63217 5.85317 5.86215 -0.000146 0.000145 -1.1e-5 -P 11.70877 11.70877 2.92959 0.002112 0.002112 -0.002007 -P 11.70678 2.92826 11.71003 -0.000259 0.000586 0.001498 -P 5.85317 14.63217 5.86215 0.000145 -0.000146 -1.1e-5 -P 5.84451 5.84451 14.64604 0.001316 0.001316 4.6e-5 -P 2.92826 11.70678 11.71003 0.000586 -0.000259 0.001498 -P 11.71968 5.8392 2.91934 -0.001463 0.002023 -0.000205 -P 11.73023 2.90625 5.85877 -0.00219 0.002232 -0.000346 -P 5.8392 11.71968 2.91934 0.002023 -0.001463 -0.000205 -P 2.90625 11.73023 5.85877 0.002232 -0.00219 -0.000346 -P 5.84239 2.91921 11.7165 0.001537 0.000226 -0.002413 -P 2.91921 5.84239 11.7165 0.000226 0.001537 -0.002413 -P 5.8442 5.8442 2.91527 -0.001629 -0.001629 -0.001532 -P 5.84241 2.91023 5.84244 -0.001465 0.000748 -6.0e-5 -P 2.91023 5.84241 5.84244 0.000748 -0.001465 -6.0e-5 -P 14.68669 14.68669 8.77401 -0.003074 -0.003074 0.000301 -P 14.67365 8.76803 14.67945 0.001406 0.001298 0.000461 -P 8.76803 14.67365 14.67945 0.001298 0.001406 0.000461 -P 14.64079 8.78485 2.92178 -0.002824 -0.000461 0.002624 -P 14.63312 2.92848 8.78721 -0.001986 0.002582 -0.001288 -P 8.78485 14.64079 2.92178 -0.000461 -0.002824 0.002624 -P 8.78504 2.89947 14.66854 0.00034 0.005177 -0.006178 -P 2.92848 14.63312 8.78721 0.002582 -0.001986 -0.001288 -P 2.89947 8.78504 14.66854 0.005177 0.00034 -0.006178 -P 8.76318 2.86209 2.86551 -0.001128 0.00353 0.003536 -P 2.86209 8.76318 2.86551 0.00353 -0.001128 0.003536 -P 2.89356 2.89356 8.77282 0.001081 0.001081 -0.001296 -P 0.00299 11.71147 8.78691 -0.000136 -0.000628 -0.000418 -P 0.00392 8.78008 11.71441 1.2e-5 -4.5e-5 -0.000769 -P 11.71147 0.00299 8.78691 -0.000628 -0.000136 -0.000418 -P 8.78008 0.00392 11.71441 -4.5e-5 1.2e-5 -0.000769 -P 11.70597 8.77739 0.00911 2.4e-5 0.000302 -0.000688 -P 8.77739 11.70597 0.00911 0.000302 2.4e-5 -0.000688 -P 17.5602 8.78155 5.8537 0.000174 -0.000239 0.000592 -P 0.00087 5.8514 8.78435 -0.000272 0.000389 -2.5e-5 -P 8.78155 17.5602 5.8537 -0.000239 0.000174 0.000592 -P 5.8514 0.00087 8.78435 0.000389 -0.000272 -2.5e-5 -P 8.77848 5.84974 0.00435 0.000145 0.000594 -0.000868 -P 5.84974 8.77848 0.00435 0.000594 0.000145 -0.000868 -P 14.64045 14.64045 14.64567 1.2e-5 1.2e-5 -0.000454 -P 14.63738 14.63738 2.93378 -0.000994 -0.000994 -0.000997 -P 14.63325 2.9327 14.63377 -0.000721 -0.000748 5.0e-6 -P 2.9327 14.63325 14.63377 -0.000748 -0.000721 5.0e-6 -P 14.63417 2.92234 2.92674 -0.000543 0.00033 1.9e-5 -P 2.92234 14.63417 2.92674 0.00033 -0.000543 1.9e-5 -P 2.92151 2.92151 14.6355 8.0e-5 8.0e-5 -0.001087 -P 2.91839 2.91839 2.92833 -0.000614 -0.000614 -0.001575 -P 0.00916 14.64334 11.71501 0.000353 -0.001896 0.00031 -P 0.00748 11.71273 14.64352 6.4e-5 0.000545 -0.001526 -P 14.64334 0.00916 11.71501 -0.001896 0.000353 0.00031 -P 14.64121 11.71213 0.01253 -0.001036 0.001225 -9.3e-5 -P 11.71273 0.00748 14.64352 0.000545 6.4e-5 -0.001526 -P 11.71213 14.64121 0.01253 0.001225 -0.001036 -9.3e-5 -P 17.55843 14.64483 5.85871 0.00088 -0.002298 -0.001317 -P 14.64483 17.55843 5.85871 -0.002298 0.00088 -0.001317 -P 17.55818 5.84894 14.63617 -0.000278 -0.000354 -0.001718 -P 14.63716 5.84992 17.55691 -0.002677 -0.000906 0.000723 -P 0.00222 11.7136 2.92823 -0.001398 0.000239 0.001249 -P 5.84894 17.55818 14.63617 -0.000354 -0.000278 -0.001718 -P 5.84992 14.63716 17.55691 -0.000906 -0.002677 0.000723 -P 11.7136 0.00222 2.92823 0.000239 -0.001398 0.001249 -P 17.55836 2.92738 11.71056 -0.000283 0.001074 -0.000113 -P 11.7127 2.92644 17.55979 8.2e-5 0.001003 -0.000493 -P 17.54643 5.84428 2.92794 0.000745 -0.000677 -0.00046 -P 2.92738 17.55836 11.71056 0.001074 -0.000283 -0.000113 -P 17.55401 2.92258 5.85375 -0.000471 0.000255 -0.001195 -P 2.92644 11.7127 17.55979 0.001003 8.2e-5 -0.000493 -P 5.84428 17.54643 2.92794 -0.000677 0.000745 -0.00046 -P 2.92258 17.55401 5.85375 0.000255 -0.000471 -0.001195 -P 5.84248 2.91367 0.00036 -0.000673 0.001603 -0.001232 -P 2.91367 5.84248 0.00036 0.001603 -0.000673 -0.001232 -P 0.00762 0.00762 8.77725 -0.00067 -0.00067 -0.000461 -P 17.54266 8.77306 0.0024 0.002843 0.000709 0.001098 -P 8.77306 17.54266 0.0024 0.000709 0.002843 0.001098 -P 0.00158 0.00158 14.63761 -0.000351 -0.000351 0.000177 -P 0.00223 14.63583 0.00367 -0.000164 0.000115 -0.000164 -P 14.63583 0.00223 0.00367 0.000115 -0.000164 -0.000164 -P 17.56032 17.56032 2.92815 -0.000454 -0.000454 -0.001475 -P 17.55814 2.92446 0.00033 -0.000436 -0.001195 -0.000489 -P 2.92446 17.55814 0.00033 -0.001195 -0.000436 -0.000489 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07122474 stress="-5.43749 0.94593 0.7167 0.94593 -5.43749 0.7167 0.7167 0.7167 -5.41024" pbc="T T T" -In 8.9344 8.9344 9.3298 0.085294 0.085294 0.002332 -In 10.58403 10.58403 10.5091 0.017969 0.017969 0.0658 -In 10.31382 7.20417 7.13348 -0.005504 -0.01565 -0.006555 -In 7.20417 10.31382 7.13348 -0.01565 -0.005504 -0.006555 -In 7.13637 7.13637 10.36325 -0.04188 -0.04188 0.031319 -In 13.20265 10.25048 7.32993 0.001705 -0.009957 -0.005263 -In 13.17534 7.34261 10.2525 -0.00022 -0.002601 -0.008095 -In 10.25048 13.20265 7.32993 -0.009957 0.001705 -0.005263 -In 10.23593 7.33365 13.17161 -0.001579 0.008695 0.004017 -In 7.34261 13.17534 10.2525 -0.002601 -0.00022 -0.008095 -In 7.33365 10.23593 13.17161 0.008695 -0.001579 0.004017 -In 10.23964 10.23964 4.38311 0.000577 0.000577 -0.00042 -In 10.22864 4.37779 10.24802 0.004546 0.001201 -0.007172 -In 4.37779 10.22864 10.24802 0.001201 0.004546 -0.007172 -In 7.31065 7.31065 4.39026 -7.8e-5 -7.8e-5 -0.003696 -In 7.32188 4.37176 7.29221 0.003557 -0.007664 -0.002566 -In 4.37176 7.32188 7.29221 -0.007664 0.003557 -0.002566 -In 13.26171 13.26171 10.27297 0.008403 0.008403 -0.001056 -In 13.24787 10.26667 13.25471 0.009711 -0.00222 0.009873 -In 10.26667 13.24787 13.25471 -0.00222 0.009711 0.009873 -In 13.18953 7.3106 4.37528 -0.003789 0.002254 0.003407 -In 13.16733 4.3955 7.33081 -2.0e-5 0.000171 -0.001708 -In 7.3106 13.18953 4.37528 0.002254 -0.003789 0.003407 -In 4.3955 13.16733 7.33081 0.000171 -2.0e-5 -0.001708 -In 7.30804 4.34415 13.21675 0.003612 0.003427 -0.001675 -In 4.34415 7.30804 13.21675 0.003427 0.003612 -0.001675 -In 10.28264 4.26359 4.29159 -0.010171 0.010274 0.007807 -In 4.26359 10.28264 4.29159 0.010274 -0.010171 0.007807 -In 4.33846 4.33846 10.24615 -0.010907 -0.010907 0.002212 -In 16.10762 10.2549 10.25999 0.000971 -0.001938 -0.00234 -In 10.2549 16.10762 10.25999 -0.001938 0.000971 -0.00234 -In 10.24797 10.24797 16.10964 -0.00091 -0.00091 0.000555 -In 16.10358 7.31523 7.31901 -0.000678 0.000238 -0.000489 -In 13.17259 13.17259 4.39169 8.7e-5 8.7e-5 -0.001294 -In 13.16674 4.39557 13.17338 0.0018 -0.001409 -0.000129 -In 7.31523 16.10358 7.31901 0.000238 -0.000678 -0.000489 -In 7.31056 7.31056 16.10442 0.001494 0.001494 0.000576 -In 4.39557 13.16674 13.17338 -0.001409 0.0018 -0.000129 -In 10.24392 7.30755 1.47136 -0.001985 0.001905 0.0 -In 7.30755 10.24392 1.47136 0.001905 -0.001985 0.0 -In 10.2465 1.45998 7.3173 -0.000906 0.000919 -0.001191 -In 7.31128 1.46458 10.25167 0.00147 -0.001228 -0.002168 -In 1.45998 10.2465 7.3173 0.000919 -0.000906 -0.001191 -In 1.46458 7.31128 10.25167 -0.001228 0.00147 -0.002168 -In 4.38383 4.38383 4.38326 -0.001464 -0.001464 -0.00217 -In 16.10747 13.17556 7.32051 0.000151 2.0e-6 -0.000452 -In 13.17556 16.10747 7.32051 2.0e-6 0.000151 -0.000452 -In 16.10077 7.3148 13.17384 0.000568 0.001107 -3.4e-5 -In 13.16674 7.31393 16.10559 0.000489 0.001625 0.000336 -In 7.3148 16.10077 13.17384 0.001107 0.000568 -3.4e-5 -In 7.31393 13.16674 16.10559 0.001625 0.000489 0.000336 -In 16.10283 10.24693 4.38769 -0.001198 -0.00157 0.000748 -In 16.09623 4.39258 10.2491 -0.000356 -0.000453 -0.002062 -In 10.24693 16.10283 4.38769 -0.00157 -0.001198 0.000748 -In 10.24631 4.39136 16.1025 -0.002493 1.6e-5 0.000289 -In 4.39258 16.09623 10.2491 -0.000453 -0.000356 -0.002062 -In 4.39136 10.24631 16.1025 1.6e-5 -0.002493 0.000289 -In 13.17111 10.24632 1.46498 0.000708 -0.001033 -1.3e-5 -In 10.24632 13.17111 1.46498 -0.001033 0.000708 -1.3e-5 -In 13.17422 1.46495 10.25241 -0.000138 0.001593 -0.001741 -In 10.24567 1.46428 13.17825 -0.001214 -6.3e-5 -0.000259 -In 1.46495 13.17422 10.25241 0.001593 -0.000138 -0.001741 -In 1.46428 10.24567 13.17825 -6.3e-5 -0.001214 -0.000259 -In 7.3068 4.38041 1.45419 -0.000162 0.000378 -0.000305 -In 7.31036 1.44835 4.38377 -0.000233 0.000454 0.000165 -In 4.38041 7.3068 1.45419 0.000378 -0.000162 -0.000305 -In 4.3832 1.45531 7.31512 -0.000437 -0.000368 -0.001151 -In 1.44835 7.31036 4.38377 0.000454 -0.000233 0.000165 -In 1.45531 4.3832 7.31512 -0.000368 -0.000437 -0.001151 -In 16.11564 13.18626 13.18748 0.000838 0.000919 0.001145 -In 13.18626 16.11564 13.18748 0.000919 0.000838 0.001145 -In 13.18297 13.18297 16.12028 0.00165 0.00165 0.000695 -In 16.0892 4.38331 4.39484 0.000246 0.000906 -0.000117 -In 4.38331 16.0892 4.39484 0.000906 0.000246 -0.000117 -In 4.37961 4.37961 16.10457 0.000147 0.000147 -0.000943 -In 13.1827 4.38611 1.45553 -0.001928 -7.2e-5 0.001921 -In 13.18837 1.45105 4.39406 -0.002233 0.002019 0.000527 -In 4.38611 13.1827 1.45553 -7.2e-5 -0.001928 0.001921 -In 1.45105 13.18837 4.39406 0.002019 -0.002233 0.000527 -In 4.38537 1.4575 13.17736 0.000155 0.000452 -0.000221 -In 1.4575 4.38537 13.17736 0.000452 0.000155 -0.000221 -In 16.12732 16.12732 10.25776 -0.001503 -0.001503 -0.002243 -In 16.11203 10.25553 16.11622 0.001149 -0.001535 0.001334 -In 10.25553 16.11203 16.11622 -0.001535 0.001149 0.001334 -In 16.09077 7.31106 1.46555 -0.000279 0.001541 0.000753 -In 16.09648 1.46645 7.32251 -0.00079 0.000605 -0.000391 -In 7.31106 16.09077 1.46555 0.001541 -0.000279 0.000753 -In 1.46645 16.09648 7.32251 0.000605 -0.00079 -0.000391 -In 7.30952 1.44389 16.11404 0.002428 0.004077 -0.002743 -In 1.44389 7.30952 16.11404 0.004077 0.002428 -0.002743 -In 10.25444 1.43215 1.43116 -0.002145 0.002914 0.003651 -In 1.43215 10.25444 1.43116 0.002914 -0.002145 0.003651 -In 1.45288 1.45288 10.25417 0.000181 0.000181 -0.003035 -In 16.10032 16.10032 4.39338 -0.000383 -0.000383 -0.000113 -In 16.0986 4.38817 16.09762 -0.000362 -5.3e-5 0.000781 -In 16.10079 13.1779 1.47181 0.000398 0.000108 -8.0e-6 -In 4.38817 16.0986 16.09762 -5.3e-5 -0.000362 0.000781 -In 13.1779 16.10079 1.47181 0.000108 0.000398 -8.0e-6 -In 16.10102 1.47037 13.17902 0.000109 -3.7e-5 6.0e-6 -In 13.17849 1.46928 16.10025 -0.000297 -0.00031 0.00089 -In 1.47037 16.10102 13.17902 -3.7e-5 0.000109 6.0e-6 -In 1.46928 13.17849 16.10025 -0.00031 -0.000297 0.00089 -In 4.38337 1.45531 1.46951 -0.000274 0.000724 -0.001323 -In 1.45531 4.38337 1.46951 0.000724 -0.000274 -0.001323 -In 1.45892 1.45892 4.39488 0.000238 0.000238 -0.001279 -In 16.10311 16.10311 16.10546 0.000286 0.000286 0.000697 -In 16.09961 1.46279 1.46573 -0.00033 0.000232 0.00037 -In 1.46279 16.09961 1.46573 0.000232 -0.00033 0.00037 -In 1.46232 1.46232 16.10227 4.2e-5 4.2e-5 8.4e-5 -P 7.84013 7.84013 7.47288 -0.022515 -0.022515 -0.010275 -P 11.83539 11.83539 8.76525 0.023296 0.023296 -0.012164 -P 11.80239 8.80664 11.80671 0.022648 -0.008903 0.020022 -P 8.80664 11.80239 11.80671 -0.008903 0.022648 0.020022 -P 11.74707 8.80516 5.8317 -0.005141 -0.006338 0.001021 -P 11.69285 5.86937 8.79496 0.006149 -0.004125 -0.001544 -P 8.80516 11.74707 5.8317 -0.006338 -0.005141 0.001021 -P 8.77668 5.80109 11.75911 0.005001 -0.002102 0.002032 -P 5.86937 11.69285 8.79496 -0.004125 0.006149 -0.001544 -P 5.80109 8.77668 11.75911 -0.002102 0.005001 0.002032 -P 8.80664 5.70242 5.70874 -0.002134 -0.012826 -0.009843 -P 5.70242 8.80664 5.70874 -0.012826 -0.002134 -0.009843 -P 5.77192 5.77192 8.75798 -0.04962 -0.04962 -0.03298 -P 14.65117 8.78585 8.79105 -0.002611 -0.000528 0.001102 -P 8.78585 14.65117 8.79105 -0.000528 -0.002611 0.001102 -P 8.78079 8.78079 14.64863 0.001625 0.001625 -0.001944 -P 8.77654 8.77654 2.92994 -0.001087 -0.001087 0.001859 -P 8.77519 2.91983 8.77785 0.000332 0.001506 0.000673 -P 2.91983 8.77519 8.77785 0.001506 0.000332 0.000673 -P 14.65454 11.72421 11.7283 0.001072 -0.001644 0.000361 -P 11.72421 14.65454 11.7283 -0.001644 0.001072 0.000361 -P 11.72094 11.72094 14.66279 0.000331 0.000331 -0.000529 -P 14.64497 11.71547 5.85222 -0.001473 -0.000277 -0.000418 -P 11.71547 14.64497 5.85222 -0.000277 -0.001473 -0.000418 -P 14.62894 5.85882 11.70794 -0.001918 0.001266 0.000155 -P 11.70144 5.86058 14.63217 0.001293 0.000239 -0.00307 -P 5.85882 14.62894 11.70794 0.001266 -0.001918 0.000155 -P 5.86058 11.70144 14.63217 0.000239 0.001293 -0.00307 -P 14.63218 5.85318 5.86214 -0.000523 0.000366 -3.0e-6 -P 11.70885 11.70885 2.92951 0.002669 0.002669 -0.003405 -P 11.7067 2.92831 11.71014 0.000887 0.00076 0.000527 -P 5.85318 14.63218 5.86214 0.000366 -0.000523 -3.0e-6 -P 5.84461 5.84461 14.64598 0.00134 0.00134 0.001127 -P 2.92831 11.7067 11.71014 0.00076 0.000887 0.000527 -P 11.71953 5.83931 2.9194 -0.000633 0.001947 -0.001709 -P 11.73003 2.90644 5.85875 -0.001396 0.001577 -0.000366 -P 5.83931 11.71953 2.9194 0.001947 -0.000633 -0.001709 -P 2.90644 11.73003 5.85875 0.001577 -0.001396 -0.000366 -P 5.84251 2.91929 11.71634 0.001028 -0.001364 -0.001269 -P 2.91929 5.84251 11.71634 -0.001364 0.001028 -0.001269 -P 5.84409 5.84409 2.91521 -0.00122 -0.00122 -0.001397 -P 5.84232 2.91029 5.84238 -0.000891 -7.9e-5 0.000709 -P 2.91029 5.84232 5.84238 -7.9e-5 -0.000891 0.000709 -P 14.68648 14.68648 8.77392 0.001563 0.001563 0.002116 -P 14.67369 8.768 14.67945 0.002615 0.001765 0.001595 -P 8.768 14.67369 14.67945 0.001765 0.002615 0.001595 -P 14.64064 8.78486 2.92193 -0.002324 -0.00216 0.001473 -P 14.63302 2.92861 8.78714 -0.001776 0.002307 -0.001936 -P 8.78486 14.64064 2.92193 -0.00216 -0.002324 0.001473 -P 8.78512 2.89985 14.66811 -0.001443 0.002519 -0.003612 -P 2.92861 14.63302 8.78714 0.002307 -0.001776 -0.001936 -P 2.89985 8.78512 14.66811 0.002519 -0.001443 -0.003612 -P 8.76302 2.86237 2.86581 0.001902 0.001193 0.000321 -P 2.86237 8.76302 2.86581 0.001193 0.001902 0.000321 -P 2.89364 2.89364 8.77265 -0.002443 -0.002443 0.001695 -P 0.00302 11.71143 8.78687 -0.000482 -0.000875 -0.000104 -P 0.00395 8.78006 11.71436 -0.000892 0.000293 -0.000638 -P 11.71143 0.00302 8.78687 -0.000875 -0.000482 -0.000104 -P 8.78006 0.00395 11.71436 0.000293 -0.000892 -0.000638 -P 11.70594 8.7774 0.00909 0.000265 0.000753 -0.001648 -P 8.7774 11.70594 0.00909 0.000753 0.000265 -0.001648 -P 17.56023 8.78152 5.85374 -0.000232 -7.0e-6 0.000853 -P 0.00088 5.85141 8.78433 -0.001074 0.001 0.000324 -P 8.78152 17.56023 5.85374 -7.0e-6 -0.000232 0.000853 -P 5.85141 0.00088 8.78433 0.001 -0.001074 0.000324 -P 8.77846 5.84977 0.00431 0.000967 0.00142 -0.001304 -P 5.84977 8.77846 0.00431 0.00142 0.000967 -0.001304 -P 14.64045 14.64045 14.64565 0.000228 0.000228 -0.000333 -P 14.63732 14.63732 2.93375 -0.000661 -0.000661 -0.001942 -P 14.63319 2.93268 14.63376 -0.000113 -0.001263 0.000604 -P 2.93268 14.63319 14.63376 -0.001263 -0.000113 0.000604 -P 14.63413 2.92236 2.92675 -0.000321 0.000418 1.7e-5 -P 2.92236 14.63413 2.92675 0.000418 -0.000321 1.7e-5 -P 2.92152 2.92152 14.63543 9.1e-5 9.1e-5 -0.000784 -P 2.91837 2.91837 2.92824 -0.000926 -0.000926 -0.001945 -P 0.00919 14.64325 11.715 0.000301 -0.002114 0.001085 -P 0.00749 11.71271 14.64347 -1.0e-5 0.00122 -0.001968 -P 14.64325 0.00919 11.715 -0.002114 0.000301 0.001085 -P 14.64117 11.71217 0.01253 -0.001255 0.00156 -0.000727 -P 11.71271 0.00749 14.64347 0.00122 -1.0e-5 -0.001968 -P 11.71217 14.64117 0.01253 0.00156 -0.001255 -0.000727 -P 17.55849 14.64472 5.85866 0.000909 -0.002691 -0.002089 -P 14.64472 17.55849 5.85866 -0.002691 0.000909 -0.002089 -P 17.55818 5.84895 14.6361 -0.000515 -0.000681 -0.001907 -P 14.63703 5.84991 17.55696 -0.002857 -0.00146 0.000454 -P 0.00217 11.71359 2.92829 -0.001412 0.000308 0.001115 -P 5.84895 17.55818 14.6361 -0.000681 -0.000515 -0.001907 -P 5.84991 14.63703 17.55696 -0.00146 -0.002857 0.000454 -P 11.71359 0.00217 2.92829 0.000308 -0.001412 0.001115 -P 17.55836 2.92744 11.71052 -0.000652 0.001211 0.001054 -P 11.71265 2.92647 17.55978 0.000918 0.001759 -0.001017 -P 17.54648 5.84424 2.92788 0.000606 -0.000491 0.00013 -P 2.92744 17.55836 11.71052 0.001211 -0.000652 0.001054 -P 17.55401 2.92258 5.85367 -0.001069 0.000594 -0.000946 -P 2.92647 11.71265 17.55978 0.001759 0.000918 -0.001017 -P 5.84424 17.54648 2.92788 -0.000491 0.000606 0.00013 -P 2.92258 17.55401 5.85367 0.000594 -0.001069 -0.000946 -P 5.84244 2.91375 0.00029 -0.000434 0.002063 -0.001281 -P 2.91375 5.84244 0.00029 0.002063 -0.000434 -0.001281 -P 0.00758 0.00758 8.77714 -0.000617 -0.000617 0.001817 -P 17.54286 8.77304 0.00245 0.001886 0.001723 0.000465 -P 8.77304 17.54286 0.00245 0.001723 0.001886 0.000465 -P 0.00157 0.00157 14.6376 -0.000274 -0.000274 0.000695 -P 0.00223 14.63583 0.00367 -0.000216 0.000445 -0.00026 -P 14.63583 0.00223 0.00367 0.000445 -0.000216 -0.00026 -P 17.56029 17.56029 2.92807 -0.000278 -0.000278 -0.001475 -P 17.55812 2.92441 0.0003 -0.000319 -0.001171 -0.000358 -P 2.92441 17.55812 0.0003 -0.001171 -0.000319 -0.000358 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07196062 stress="-5.44845 0.90869 0.72102 0.90869 -5.44845 0.72102 0.72102 0.72102 -5.43385" pbc="T T T" -In 8.93901 8.93901 9.3283 0.009935 0.009935 -0.030849 -In 10.58798 10.58798 10.51482 0.012019 0.012019 0.03583 -In 10.31434 7.20278 7.13282 -0.021289 -0.001605 0.003236 -In 7.20278 10.31434 7.13282 -0.001605 -0.021289 0.003236 -In 7.13026 7.13026 10.36718 0.021078 0.021078 -0.013522 -In 13.20264 10.2503 7.32979 0.002344 -0.011345 -0.006037 -In 13.17522 7.3425 10.25242 0.002107 -0.002416 -0.010294 -In 10.2503 13.20264 7.32979 -0.011345 0.002344 -0.006037 -In 10.2361 7.33383 13.17162 -0.004379 0.008844 0.005914 -In 7.3425 13.17522 10.25242 -0.002416 0.002107 -0.010294 -In 7.33383 10.2361 13.17162 0.008844 -0.004379 0.005914 -In 10.23983 10.23983 4.38294 -0.00148 -0.00148 0.001792 -In 10.22902 4.37779 10.24778 0.00172 0.00148 -0.007314 -In 4.37779 10.22902 10.24778 0.00148 0.00172 -0.007314 -In 7.31053 7.31053 4.39048 0.001462 0.001462 -0.009166 -In 7.32183 4.37175 7.29225 0.006307 -0.011543 -0.004556 -In 4.37175 7.32183 7.29225 -0.011543 0.006307 -0.004556 -In 13.26199 13.26199 10.27334 0.008101 0.008101 -0.005162 -In 13.24808 10.2668 13.25493 0.011482 -0.002989 0.011237 -In 10.2668 13.24808 13.25493 -0.002989 0.011482 0.011237 -In 13.18936 7.31045 4.37535 -0.003142 0.005485 0.003965 -In 13.16721 4.39559 7.33067 0.001771 -0.000949 -0.00044 -In 7.31045 13.18936 4.37535 0.005485 -0.003142 0.003965 -In 4.39559 13.16721 7.33067 -0.000949 0.001771 -0.00044 -In 7.30771 4.34421 13.21675 0.008961 0.003632 -0.00209 -In 4.34421 7.30771 13.21675 0.003632 0.008961 -0.00209 -In 10.28279 4.26374 4.29152 -0.015332 0.011588 0.010766 -In 4.26374 10.28279 4.29152 0.011588 -0.015332 0.010766 -In 4.33822 4.33822 10.24652 -0.013592 -0.013592 -0.000959 -In 16.1076 10.25485 10.25992 0.001541 -0.001842 -0.002272 -In 10.25485 16.1076 10.25992 -0.001842 0.001541 -0.002272 -In 10.24799 10.24799 16.10959 -0.001294 -0.001294 0.001568 -In 16.10355 7.31524 7.31898 -0.00057 0.000213 -0.000214 -In 13.17257 13.17257 4.39165 0.000426 0.000426 -0.001082 -In 13.1668 4.39554 13.17337 0.001851 -0.001747 -9.5e-5 -In 7.31524 16.10355 7.31898 0.000213 -0.00057 -0.000214 -In 7.31061 7.31061 16.1044 0.001246 0.001246 0.00122 -In 4.39554 13.1668 13.17337 -0.001747 0.001851 -9.5e-5 -In 10.24396 7.30758 1.47133 -0.003221 0.002233 0.000404 -In 7.30758 10.24396 1.47133 0.002233 -0.003221 0.000404 -In 10.24654 1.45997 7.31724 -0.001586 0.001347 -0.001 -In 7.3113 1.46452 10.25163 0.001549 -0.000857 -0.002464 -In 1.45997 10.24654 7.31724 0.001347 -0.001586 -0.001 -In 1.46452 7.3113 10.25163 -0.000857 0.001549 -0.002464 -In 4.38379 4.38379 4.38322 -0.001587 -0.001587 -0.002603 -In 16.10745 13.1755 7.32048 0.000316 0.000871 -0.000204 -In 13.1755 16.10745 7.32048 0.000871 0.000316 -0.000204 -In 16.10075 7.31483 13.17382 0.001105 0.001037 0.000107 -In 13.16675 7.31399 16.10556 0.000584 0.00134 0.000855 -In 7.31483 16.10075 13.17382 0.001037 0.001105 0.000107 -In 7.31399 13.16675 16.10556 0.00134 0.000584 0.000855 -In 16.10284 10.24687 4.38769 -0.002068 -0.001017 0.001114 -In 16.09624 4.39259 10.24908 -0.000608 -0.000729 -0.002537 -In 10.24687 16.10284 4.38769 -0.001017 -0.002068 0.001114 -In 10.24629 4.3914 16.10252 -0.003029 -0.000562 4.0e-5 -In 4.39259 16.09624 10.24908 -0.000729 -0.000608 -0.002537 -In 4.3914 10.24629 16.10252 -0.000562 -0.003029 4.0e-5 -In 13.17111 10.24631 1.46494 0.001106 -0.001244 0.000639 -In 10.24631 13.17111 1.46494 -0.001244 0.001106 0.000639 -In 13.17421 1.46495 10.25233 -3.1e-5 0.002192 -0.001573 -In 10.24569 1.46425 13.17818 -0.001776 0.000211 0.000373 -In 1.46495 13.17421 10.25233 0.002192 -3.1e-5 -0.001573 -In 1.46425 10.24569 13.17818 0.000211 -0.001776 0.000373 -In 7.30686 4.38047 1.45415 -0.000841 -0.000304 0.000115 -In 7.3104 1.44833 4.38378 -0.000783 0.000849 6.7e-5 -In 4.38047 7.30686 1.45415 -0.000304 -0.000841 0.000115 -In 4.38322 1.45524 7.31516 -0.000965 0.000324 -0.001843 -In 1.44833 7.3104 4.38378 0.000849 -0.000783 6.7e-5 -In 1.45524 4.38322 7.31516 0.000324 -0.000965 -0.001843 -In 16.11558 13.18628 13.1875 0.001863 0.000884 0.001193 -In 13.18628 16.11558 13.1875 0.000884 0.001863 0.001193 -In 13.183 13.183 16.1202 0.001965 0.001965 0.002039 -In 16.08915 4.38339 4.39484 0.001008 0.000178 -0.000234 -In 4.38339 16.08915 4.39484 0.000178 0.001008 -0.000234 -In 4.37965 4.37965 16.10446 -0.000326 -0.000326 0.000104 -In 13.1826 4.38607 1.45566 -0.001387 0.00025 0.001058 -In 13.18821 1.45116 4.39399 -0.001201 0.00133 0.00142 -In 4.38607 13.1826 1.45566 0.00025 -0.001387 0.001058 -In 1.45116 13.18821 4.39399 0.00133 -0.001201 0.00142 -In 4.38535 1.45754 13.17736 0.00041 3.0e-6 -0.000329 -In 1.45754 4.38535 13.17736 3.0e-6 0.00041 -0.000329 -In 16.12729 16.12729 10.2579 -0.001565 -0.001565 -0.005161 -In 16.11201 10.25565 16.11619 0.002112 -0.003178 0.002481 -In 10.25565 16.11201 16.11619 -0.003178 0.002112 0.002481 -In 16.09076 7.311 1.46559 -0.000266 0.002999 0.000495 -In 16.09644 1.46646 7.32249 -0.000548 0.000527 -0.0002 -In 7.311 16.09076 1.46559 0.002999 -0.000266 0.000495 -In 1.46646 16.09644 7.32249 0.000527 -0.000548 -0.0002 -In 7.30944 1.44398 16.11398 0.004298 0.004353 -0.002931 -In 1.44398 7.30944 16.11398 0.004353 0.004298 -0.002931 -In 10.25464 1.43223 1.43126 -0.005136 0.0031 0.003908 -In 1.43223 10.25464 1.43126 0.0031 -0.005136 0.003908 -In 1.45287 1.45287 10.25429 0.000349 0.000349 -0.006082 -In 16.10032 16.10032 4.3933 -0.000613 -0.000613 0.000806 -In 16.09863 4.38814 16.09767 -0.000905 0.000312 0.00047 -In 16.10086 13.1779 1.47177 -0.00025 0.000287 0.000486 -In 4.38814 16.09863 16.09767 0.000312 -0.000905 0.00047 -In 13.1779 16.10086 1.47177 0.000287 -0.00025 0.000486 -In 16.10106 1.47032 13.17904 -0.000467 0.000622 -0.000312 -In 13.17848 1.46922 16.10032 -0.000338 0.000239 0.000258 -In 1.47032 16.10106 13.17904 0.000622 -0.000467 -0.000312 -In 1.46922 13.17848 16.10032 0.000239 -0.000338 0.000258 -In 4.38337 1.4553 1.46944 -0.000425 0.001085 -0.001071 -In 1.4553 4.38337 1.46944 0.001085 -0.000425 -0.001071 -In 1.4589 1.4589 4.39483 0.000401 0.000401 -0.001115 -In 16.10312 16.10312 16.10548 0.000226 0.000226 0.000734 -In 16.09959 1.46278 1.46573 -0.000356 0.000346 0.000481 -In 1.46278 16.09959 1.46573 0.000346 -0.000356 0.000481 -In 1.46231 1.46231 16.10227 0.000101 0.000101 8.9e-5 -P 7.83758 7.83758 7.46935 0.023204 0.023204 0.066628 -P 11.83609 11.83609 8.76428 0.019403 0.019403 0.001586 -P 11.80267 8.80665 11.8069 0.027894 -0.014576 0.026037 -P 8.80665 11.80267 11.8069 -0.014576 0.027894 0.026037 -P 11.74677 8.80497 5.83196 -0.002587 -0.006468 -0.002937 -P 11.69283 5.86945 8.79469 0.009312 -0.007313 0.001146 -P 8.80497 11.74677 5.83196 -0.006468 -0.002587 -0.002937 -P 8.77676 5.80166 11.75878 0.006654 -0.009505 0.006967 -P 5.86945 11.69283 8.79469 -0.007313 0.009312 0.001146 -P 5.80166 8.77676 11.75878 -0.009505 0.006654 0.006967 -P 8.80621 5.70298 5.70909 0.001889 -0.025595 -0.018267 -P 5.70298 8.80621 5.70909 -0.025595 0.001889 -0.018267 -P 5.77098 5.77098 8.75707 -0.058046 -0.058046 -0.034229 -P 14.65112 8.78587 8.79106 -0.002812 -0.001214 0.001329 -P 8.78587 14.65112 8.79106 -0.001214 -0.002812 0.001329 -P 8.7808 8.7808 14.64858 0.002217 0.002217 -0.002009 -P 8.7765 8.7765 2.92999 -0.001108 -0.001108 0.002211 -P 8.77515 2.9199 8.77787 0.000922 0.001544 0.000712 -P 2.9199 8.77515 8.77787 0.001544 0.000922 0.000712 -P 14.65455 11.72417 11.72829 0.001331 -0.002038 0.000768 -P 11.72417 14.65455 11.72829 -0.002038 0.001331 0.000768 -P 11.72095 11.72095 14.66278 1.0e-5 1.0e-5 -0.000922 -P 14.64492 11.71557 5.85226 -0.00117 -0.001921 -0.001392 -P 11.71557 14.64492 5.85226 -0.001921 -0.00117 -0.001392 -P 14.62894 5.85884 11.70796 -0.002856 0.001853 -0.000157 -P 11.70148 5.86055 14.63213 0.000982 0.000884 -0.003968 -P 5.85884 14.62894 11.70796 0.001853 -0.002856 -0.000157 -P 5.86055 11.70148 14.63213 0.000884 0.000982 -0.003968 -P 14.63218 5.85318 5.86213 -0.000761 0.000502 2.0e-6 -P 11.70889 11.70889 2.92946 0.002975 0.002975 -0.004206 -P 11.70665 2.92834 11.71021 0.001506 0.000904 -3.1e-5 -P 5.85318 14.63218 5.86213 0.000502 -0.000761 2.0e-6 -P 5.84466 5.84466 14.64595 0.001383 0.001383 0.001728 -P 2.92834 11.70665 11.71021 0.000904 0.001506 -3.1e-5 -P 11.71944 5.83937 2.91944 -0.000178 0.001918 -0.002563 -P 11.72992 2.90655 5.85874 -0.000984 0.001233 -0.000363 -P 5.83937 11.71944 2.91944 0.001918 -0.000178 -0.002563 -P 2.90655 11.72992 5.85874 0.001233 -0.000984 -0.000363 -P 5.84259 2.91934 11.71625 0.000786 -0.002261 -0.000647 -P 2.91934 5.84259 11.71625 -0.002261 0.000786 -0.000647 -P 5.84403 5.84403 2.91517 -0.000961 -0.000961 -0.001288 -P 5.84227 2.91032 5.84234 -0.000536 -0.00051 0.001165 -P 2.91032 5.84227 5.84234 -0.00051 -0.000536 0.001165 -P 14.68636 14.68636 8.77387 0.004208 0.004208 0.003136 -P 14.67372 8.76798 14.67945 0.003291 0.002023 0.002224 -P 8.76798 14.67372 14.67945 0.002023 0.003291 0.002224 -P 14.64055 8.78487 2.92202 -0.00204 -0.003151 0.000807 -P 14.63296 2.92868 8.78711 -0.001674 0.002164 -0.002322 -P 8.78487 14.64055 2.92202 -0.003151 -0.00204 0.000807 -P 8.78516 2.90007 14.66786 -0.002446 0.001081 -0.002236 -P 2.92868 14.63296 8.78711 0.002164 -0.001674 -0.002322 -P 2.90007 8.78516 14.66786 0.001081 -0.002446 -0.002236 -P 8.76293 2.86254 2.86598 0.003646 -0.000136 -0.001508 -P 2.86254 8.76293 2.86598 -0.000136 0.003646 -0.001508 -P 2.89369 2.89369 8.77255 -0.004463 -0.004463 0.003417 -P 0.00303 11.7114 8.78685 -0.000676 -0.001038 6.4e-5 -P 0.00397 8.78004 11.71433 -0.001407 0.000483 -0.000586 -P 11.7114 0.00303 8.78685 -0.001038 -0.000676 6.4e-5 -P 8.78004 0.00397 11.71433 0.000483 -0.001407 -0.000586 -P 11.70592 8.7774 0.00908 0.000385 0.00101 -0.002216 -P 8.7774 11.70592 0.00908 0.00101 0.000385 -0.002216 -P 17.56025 8.7815 5.85375 -0.000455 0.000123 0.001014 -P 0.00089 5.85142 8.78431 -0.00153 0.001368 0.00051 -P 8.7815 17.56025 5.85375 0.000123 -0.000455 0.001014 -P 5.85142 0.00089 8.78431 0.001368 -0.00153 0.00051 -P 8.77844 5.84979 0.00429 0.001435 0.001914 -0.001569 -P 5.84979 8.77844 0.00429 0.001914 0.001435 -0.001569 -P 14.64045 14.64045 14.64564 0.000347 0.000347 -0.00028 -P 14.63729 14.63729 2.93373 -0.000472 -0.000472 -0.002496 -P 14.63316 2.93267 14.63375 0.000234 -0.001562 0.000946 -P 2.93267 14.63316 14.63375 -0.001562 0.000234 0.000946 -P 14.63411 2.92237 2.92675 -0.000203 0.000478 2.1e-5 -P 2.92237 14.63411 2.92675 0.000478 -0.000203 2.1e-5 -P 2.92153 2.92153 14.63539 0.000111 0.000111 -0.000627 -P 2.91836 2.91836 2.92819 -0.001098 -0.001098 -0.002157 -P 0.00921 14.6432 11.71499 0.00028 -0.002262 0.001527 -P 0.00749 11.7127 14.64344 -4.5e-5 0.001603 -0.002245 -P 14.6432 0.00921 11.71499 -0.002262 0.00028 0.001527 -P 14.64115 11.71218 0.01253 -0.001399 0.001757 -0.001096 -P 11.7127 0.00749 14.64344 0.001603 -4.5e-5 -0.002245 -P 11.71218 14.64115 0.01253 0.001757 -0.001399 -0.001096 -P 17.55852 14.64466 5.85863 0.000932 -0.002929 -0.002547 -P 14.64466 17.55852 5.85863 -0.002929 0.000932 -0.002547 -P 17.55817 5.84896 14.63606 -0.000645 -0.000864 -0.002039 -P 14.63695 5.8499 17.55698 -0.002976 -0.001784 0.000293 -P 0.00214 11.71358 2.92832 -0.001423 0.000345 0.00105 -P 5.84896 17.55817 14.63606 -0.000864 -0.000645 -0.002039 -P 5.8499 14.63695 17.55698 -0.001784 -0.002976 0.000293 -P 11.71358 0.00214 2.92832 0.000345 -0.001423 0.00105 -P 17.55836 2.92747 11.71049 -0.000857 0.001311 0.001721 -P 11.71263 2.92649 17.55978 0.001392 0.002215 -0.001329 -P 17.54651 5.84421 2.92785 0.000537 -0.000384 0.000483 -P 2.92747 17.55836 11.71049 0.001311 -0.000857 0.001721 -P 17.55401 2.92258 5.85362 -0.001407 0.000804 -0.00081 -P 2.92649 11.71263 17.55978 0.002215 0.001392 -0.001329 -P 5.84421 17.54651 2.92785 -0.000384 0.000537 0.000483 -P 2.92258 17.55401 5.85362 0.000804 -0.001407 -0.00081 -P 5.84242 2.9138 0.00024 -0.000289 0.002354 -0.001319 -P 2.9138 5.84242 0.00024 0.002354 -0.000289 -0.001319 -P 0.00755 0.00755 8.77708 -0.000589 -0.000589 0.003135 -P 17.54297 8.77303 0.00248 0.001351 0.002315 7.7e-5 -P 8.77303 17.54297 0.00248 0.002315 0.001351 7.7e-5 -P 0.00156 0.00156 14.6376 -0.000232 -0.000232 0.000992 -P 0.00223 14.63583 0.00367 -0.000245 0.000639 -0.000319 -P 14.63583 0.00223 0.00367 0.000639 -0.000245 -0.000319 -P 17.56028 17.56028 2.92803 -0.000174 -0.000174 -0.001482 -P 17.55811 2.92437 0.00028 -0.000249 -0.001161 -0.00028 -P 2.92437 17.55811 0.00028 -0.001161 -0.000249 -0.00028 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.041747 stress="-5.36792 1.14582 0.72118 1.14582 -5.36792 0.72118 0.72118 0.72118 -5.51904" pbc="T T T" -In 8.93825 8.93825 9.35446 -0.232872 -0.232872 -0.436224 -In 10.55548 10.55548 10.48267 0.429866 0.429866 0.328002 -In 10.3135 7.20875 7.13478 -0.011588 -0.043319 -0.003186 -In 7.20875 10.3135 7.13478 -0.043319 -0.011588 -0.003186 -In 7.15835 7.15835 10.35151 -0.226681 -0.226681 0.098723 -In 13.20281 10.25065 7.33036 -0.003049 0.002997 -0.003818 -In 13.17575 7.34319 10.25251 -0.004015 -0.00773 0.002657 -In 10.25065 13.20281 7.33036 0.002997 -0.003049 -0.003818 -In 10.23488 7.33344 13.17163 0.015011 -0.002173 -0.000988 -In 7.34319 13.17575 10.25251 -0.00773 -0.004015 0.002657 -In 7.33344 10.23488 13.17163 -0.002173 0.015011 -0.000988 -In 10.23879 10.23879 4.38377 0.010601 0.010601 -0.007388 -In 10.22709 4.37784 10.24885 0.01785 -0.001241 -0.007978 -In 4.37784 10.22709 10.24885 -0.001241 0.01785 -0.007978 -In 7.31112 7.31112 4.3894 -0.005028 -0.005028 0.009602 -In 7.32221 4.37164 7.2919 -0.004738 0.002498 0.004434 -In 4.37164 7.32221 7.2919 0.002498 -0.004738 0.004434 -In 13.26108 13.26108 10.27104 0.002942 0.002942 0.025772 -In 13.24728 10.26527 13.2541 0.004895 0.023102 0.004405 -In 10.26527 13.24728 13.2541 0.023102 0.004895 0.004405 -In 13.19018 7.31131 4.37509 -0.007175 -0.00895 0.0014 -In 13.16783 4.39513 7.3313 -0.00589 0.00455 -0.004924 -In 7.31131 13.19018 4.37509 -0.00895 -0.007175 0.0014 -In 4.39513 13.16783 7.3313 0.00455 -0.00589 -0.004924 -In 7.30984 4.34418 13.21653 -0.024302 -0.002639 0.004117 -In 4.34418 7.30984 13.21653 -0.002639 -0.024302 0.004117 -In 10.28112 4.26378 4.29267 0.025052 -0.008921 -0.019132 -In 4.26378 10.28112 4.29267 -0.008921 0.025052 -0.019132 -In 4.33927 4.33927 10.24445 -0.007852 -0.007852 0.021014 -In 16.10783 10.25496 10.26016 -0.00327 0.000509 -0.000972 -In 10.25496 16.10783 10.26016 0.000509 -0.00327 -0.000972 -In 10.24772 10.24772 16.10987 0.004253 0.004253 -0.002954 -In 16.10376 7.31523 7.31909 -0.002181 -7.7e-5 -0.000636 -In 13.17266 13.17266 4.39177 -0.000783 -0.000783 -4.2e-5 -In 13.16652 4.39563 13.17339 0.002301 -0.000429 -6.2e-5 -In 7.31523 16.10376 7.31909 -7.7e-5 -0.002181 -0.000636 -In 7.31045 7.31045 16.10452 0.000537 0.000537 -0.001378 -In 4.39563 13.16652 13.17339 -0.000429 0.002301 -6.2e-5 -In 10.24355 7.30753 1.4715 0.005771 -0.00066 -0.001705 -In 7.30753 10.24355 1.4715 -0.00066 0.005771 -0.001705 -In 10.24622 1.46012 7.3175 0.004263 -0.002301 -0.001847 -In 7.31125 1.46485 10.25171 -0.000407 -0.003175 0.000546 -In 1.46012 10.24622 7.3175 -0.002301 0.004263 -0.001847 -In 1.46485 7.31125 10.25171 -0.003175 -0.000407 0.000546 -In 4.38398 4.38398 4.38327 -0.001296 -0.001296 0.000839 -In 16.10765 13.17586 7.32061 -0.002839 -0.003714 -0.000988 -In 13.17586 16.10765 7.32061 -0.003714 -0.002839 -0.000988 -In 16.1009 7.31476 13.17397 -0.001716 -0.000276 -0.00189 -In 13.1667 7.31376 16.10572 0.000298 0.001128 -0.001708 -In 7.31476 16.1009 13.17397 -0.000276 -0.001716 -0.00189 -In 7.31376 13.1667 16.10572 0.001128 0.000298 -0.001708 -In 16.1028 10.24704 4.38769 0.000242 0.000204 -0.00014 -In 16.0962 4.39257 10.24911 0.000533 0.000216 0.000726 -In 10.24704 16.1028 4.38769 0.000204 0.000242 -0.00014 -In 10.24617 4.39118 16.10244 0.003306 0.002134 0.000411 -In 4.39257 16.0962 10.24911 0.000216 0.000533 0.000726 -In 4.39118 10.24617 16.10244 0.002134 0.003306 0.000411 -In 13.1711 10.2463 1.46514 0.00021 0.000848 -0.001959 -In 10.2463 13.1711 1.46514 0.000848 0.00021 -0.001959 -In 13.1742 1.46509 10.25272 0.000603 -0.00257 -0.003358 -In 10.24548 1.46443 13.17853 0.003142 -0.001967 -0.003418 -In 1.46509 13.1742 10.25272 -0.00257 0.000603 -0.003358 -In 1.46443 10.24548 13.17853 -0.001967 0.003142 -0.003418 -In 7.30646 4.38025 1.45436 0.004641 0.001528 -0.002036 -In 7.31016 1.44842 4.38373 0.002457 -0.000851 0.000301 -In 4.38025 7.30646 1.45436 0.001528 0.004641 -0.002036 -In 4.38313 1.45561 7.31484 0.000724 -0.003642 0.004573 -In 1.44842 7.31016 4.38373 -0.000851 0.002457 0.000301 -In 1.45561 4.38313 7.31484 -0.003642 0.000724 0.004573 -In 16.11603 13.18625 13.18749 -0.005611 -0.000552 -0.000867 -In 13.18625 16.11603 13.18749 -0.000552 -0.005611 -0.000867 -In 13.1829 13.1829 16.12072 0.000366 0.000366 -0.005878 -In 16.08951 4.38297 4.39482 -0.004167 0.003893 0.000259 -In 4.38297 16.08951 4.39482 0.003893 -0.004167 0.000259 -In 4.3795 4.3795 16.10507 0.001118 0.001118 -0.005834 -In 13.18311 4.38631 1.45501 -0.004381 -0.002751 0.005835 -In 13.18896 1.45063 4.3945 -0.006446 0.004145 -0.006173 -In 4.38631 13.18311 1.45501 -0.002751 -0.004381 0.005835 -In 1.45063 13.18896 4.3945 0.004145 -0.006446 -0.006173 -In 4.38549 1.45732 13.17737 -0.001868 0.001912 -0.000191 -In 1.45732 4.38549 13.17737 0.001912 -0.001868 -0.000191 -In 16.1274 16.1274 10.25696 -0.000381 -0.000381 0.011147 -In 16.11209 10.25466 16.11636 -0.000586 0.012953 -0.001742 -In 10.25466 16.11209 16.11636 0.012953 -0.000586 -0.001742 -In 16.09087 7.31141 1.4654 -0.001336 -0.005049 0.001661 -In 16.09664 1.46645 7.3225 -0.001832 -0.000452 0.000632 -In 7.31141 16.09087 1.4654 -0.005049 -0.001336 0.001661 -In 1.46645 16.09664 7.3225 -0.000452 -0.001832 0.000632 -In 7.31004 1.44379 16.11418 -0.007812 -0.000748 -0.000454 -In 1.44379 7.31004 16.11418 -0.000748 -0.007812 -0.000454 -In 10.25326 1.43196 1.43089 0.016764 0.001112 0.001864 -In 1.43196 10.25326 1.43089 0.001112 0.016764 0.001864 -In 1.45291 1.45291 10.25343 -0.000499 -0.000499 0.010489 -In 16.10031 16.10031 4.39376 3.6e-5 3.6e-5 -0.00478 -In 16.09849 4.38832 16.09747 0.001397 -0.001808 0.001565 -In 16.10049 13.17795 1.47198 0.00362 -0.000555 -0.002074 -In 4.38832 16.09849 16.09747 -0.001808 0.001397 0.001565 -In 13.17795 16.10049 1.47198 -0.000555 0.00362 -0.002074 -In 16.10082 1.47066 13.17892 0.002317 -0.003687 0.001167 -In 13.17853 1.46953 16.09996 -0.00048 -0.003125 0.003221 -In 1.47066 16.10082 13.17892 -0.003687 0.002317 0.001167 -In 1.46953 13.17853 16.09996 -0.003125 -0.00048 0.003221 -In 4.38332 1.45544 1.46973 0.000761 -0.002146 -0.002236 -In 1.45544 4.38332 1.46973 -0.002146 0.000761 -0.002236 -In 1.45901 1.45901 4.39498 -0.001428 -0.001428 -0.000643 -In 16.10309 16.10309 16.10543 2.1e-5 2.1e-5 5.2e-5 -In 16.09971 1.46284 1.46573 -0.001232 -0.00086 -0.000212 -In 1.46284 16.09971 1.46573 -0.00086 -0.001232 -0.000212 -In 1.46238 1.46238 16.1023 -0.000821 -0.000821 -0.000534 -P 7.84195 7.84195 7.47471 0.050879 0.050879 0.083798 -P 11.83516 11.83516 8.76664 -0.019293 -0.019293 0.005668 -P 11.80259 8.80671 11.80693 -0.013423 -0.00171 -0.010626 -P 8.80671 11.80259 11.80693 -0.00171 -0.013423 -0.010626 -P 11.74785 8.80562 5.83104 -0.004851 -0.002489 0.004369 -P 11.69314 5.86901 8.79612 -0.004993 0.004693 -0.013539 -P 8.80562 11.74785 5.83104 -0.002489 -0.004851 0.004369 -P 8.7764 5.79847 11.76055 0.002737 0.032636 -0.017348 -P 5.86901 11.69314 8.79612 0.004693 -0.004993 -0.013539 -P 5.79847 8.7764 11.76055 0.032636 0.002737 -0.017348 -P 8.80861 5.69937 5.7066 -0.024055 0.040986 0.030162 -P 5.69937 8.80861 5.7066 0.040986 -0.024055 0.030162 -P 5.77318 5.77318 8.75973 0.007104 0.007104 -0.003948 -P 14.65119 8.78577 8.79104 0.001558 0.000719 -0.000449 -P 8.78577 14.65119 8.79104 0.000719 0.001558 -0.000449 -P 8.78088 8.78088 14.64868 -0.001766 -0.001766 0.000715 -P 8.77669 8.77669 2.92979 -0.001515 -0.001515 0.001411 -P 8.77536 2.91959 8.77783 -0.002279 0.002681 -1.9e-5 -P 2.91959 8.77536 8.77783 0.002681 -0.002279 -1.9e-5 -P 14.65458 11.72432 11.72832 -0.001093 -0.000989 -1.3e-5 -P 11.72432 14.65458 11.72832 -0.000989 -0.001093 -1.3e-5 -P 11.72095 11.72095 14.66284 -0.00085 -0.00085 -0.001002 -P 14.64499 11.71516 5.85213 0.001236 0.002968 0.000444 -P 11.71516 14.64499 5.85213 0.002968 0.001236 0.000444 -P 14.62887 5.85872 11.70786 0.001396 0.001383 0.000816 -P 11.70149 5.8607 14.6322 -0.002144 -0.001262 0.000674 -P 5.85872 14.62887 11.70786 0.001383 0.001396 0.000816 -P 5.8607 11.70149 14.6322 -0.001262 -0.002144 0.000674 -P 14.63212 5.85319 5.86219 0.000996 -0.000404 -0.000754 -P 11.70886 11.70886 2.9295 -0.001832 -0.001832 0.001725 -P 11.70706 2.92817 11.70986 -0.005559 0.001772 0.003324 -P 5.85319 14.63212 5.86219 -0.000404 0.000996 -0.000754 -P 5.8444 5.8444 14.64626 0.002245 0.002245 -0.004447 -P 2.92817 11.70706 11.70986 0.001772 -0.005559 0.003324 -P 11.71999 5.83914 2.91907 -0.006096 0.001096 0.005413 -P 11.73058 2.90593 5.85879 -0.006959 0.006432 -0.000407 -P 5.83914 11.71999 2.91907 0.001096 -0.006096 0.005413 -P 2.90593 11.73058 5.85879 0.006432 -0.006959 -0.000407 -P 5.84218 2.9189 11.71666 0.004059 0.005995 -0.00321 -P 2.9189 5.84218 11.71666 0.005995 0.004059 -0.00321 -P 5.84432 5.84432 2.91524 -0.00232 -0.00232 0.000644 -P 5.84251 2.91015 5.84267 -0.001848 0.001651 -0.004524 -P 2.91015 5.84251 5.84267 0.001651 -0.001848 -0.004524 -P 14.68694 14.68694 8.77443 -0.004865 -0.004865 -0.008244 -P 14.67377 8.7684 14.67955 -0.002305 -0.007323 -0.001925 -P 8.7684 14.67377 14.67955 -0.007323 -0.002305 -0.001925 -P 14.64085 8.78472 2.92168 -0.001174 0.002624 0.002008 -P 14.63313 2.92845 8.78722 -0.000183 0.000484 -0.000164 -P 8.78472 14.64085 2.92168 0.002624 -0.001174 0.002008 -P 8.78481 2.89896 14.66906 0.004709 0.010164 -0.010249 -P 2.92845 14.63313 8.78722 0.000484 -0.000183 -0.000164 -P 2.89896 8.78481 14.66906 0.010164 0.004709 -0.010249 -P 8.76362 2.86163 2.86501 -0.008566 0.009078 0.009855 -P 2.86163 8.76362 2.86501 0.009078 -0.008566 0.009855 -P 2.89344 2.89344 8.77325 0.002431 0.002431 -0.008486 -P 0.00286 11.71153 8.78699 0.002536 -0.001064 -0.001455 -P 0.00377 8.78015 11.71447 0.002827 -0.001396 -0.00104 -P 11.71153 0.00286 8.78699 -0.001064 0.002536 -0.001455 -P 8.78015 0.00377 11.71447 -0.001396 0.002827 -0.00104 -P 11.70609 8.77745 0.00904 -0.002378 -0.001032 0.001272 -P 8.77745 11.70609 0.00904 -0.001032 -0.002378 0.001272 -P 17.5601 8.78164 5.85369 0.001852 -0.001709 0.000205 -P 0.00076 5.85143 8.78444 0.002194 -0.000648 -0.001805 -P 8.78164 17.5601 5.85369 -0.001709 0.001852 0.000205 -P 5.85143 0.00076 8.78444 -0.000648 0.002194 -0.001805 -P 8.77862 5.84974 0.00434 -0.002705 1.5e-5 0.000225 -P 5.84974 8.77862 0.00434 1.5e-5 -0.002705 0.000225 -P 14.64044 14.64044 14.64565 0.000139 0.000139 0.00037 -P 14.63741 14.63741 2.93373 -0.000613 -0.000613 0.001122 -P 14.63332 2.93264 14.63382 -0.001476 0.001176 -0.001017 -P 2.93264 14.63332 14.63382 0.001176 -0.001476 -0.001017 -P 14.63421 2.92232 2.92672 -0.000885 0.000389 0.000418 -P 2.92232 14.63421 2.92672 0.000389 -0.000885 0.000418 -P 2.92148 2.92148 14.63555 0.000682 0.000682 -0.001087 -P 2.91836 2.91836 2.92837 0.000627 0.000627 -0.000804 -P 0.0091 14.64333 11.71513 0.001249 0.000248 -0.002369 -P 0.00744 11.7129 14.64341 0.000628 -0.003374 0.002099 -P 14.64333 0.0091 11.71513 0.000248 0.001249 -0.002369 -P 14.64117 11.71225 0.01251 0.000885 -0.002287 0.000387 -P 11.7129 0.00744 14.64341 -0.003374 0.000628 0.002099 -P 11.71225 14.64117 0.01251 -0.002287 0.000885 0.000387 -P 17.55838 14.6448 5.85864 0.0011 0.0005 0.001352 -P 14.6448 17.55838 5.85864 0.0005 0.0011 0.001352 -P 17.55814 5.84881 14.6361 0.000803 0.00248 0.001345 -P 14.63718 5.84981 17.55688 -0.000262 0.002347 0.000577 -P 0.00216 11.71369 2.92823 0.001186 -0.001861 -0.000103 -P 5.84881 17.55814 14.6361 0.00248 0.000803 0.001345 -P 5.84981 14.63718 17.55688 0.002347 -0.000262 0.000577 -P 11.71369 0.00216 2.92823 -0.001861 0.001186 -0.000103 -P 17.5583 2.92735 11.71072 0.001177 0.000484 -0.003182 -P 11.71289 2.92651 17.55974 -0.003894 -0.001468 0.001112 -P 17.54637 5.84431 2.92808 0.00124 -0.00064 -0.002677 -P 2.92735 17.5583 11.71072 0.000484 0.001177 -0.003182 -P 17.55391 2.92262 5.85386 0.001962 -0.000811 -0.002075 -P 2.92651 11.71289 17.55974 -0.001468 -0.003894 0.001112 -P 5.84431 17.54637 2.92808 -0.00064 0.00124 -0.002677 -P 2.92262 17.55391 5.85386 -0.000811 0.001962 -0.002075 -P 5.84249 2.91366 0.00043 -0.000279 0.000221 -0.001299 -P 2.91366 5.84249 0.00043 0.000221 -0.000279 -0.001299 -P 0.00769 0.00769 8.77759 -0.001223 -0.001223 -0.0067 -P 17.54244 8.77326 0.00242 0.004437 -0.004076 -0.000298 -P 8.77326 17.54244 0.00242 -0.004076 0.004437 -0.000298 -P 0.00158 0.00158 14.63767 9.0e-5 9.0e-5 -0.001206 -P 0.0022 14.63587 0.00365 0.00049 -0.000699 0.000365 -P 14.63587 0.0022 0.00365 -0.000699 0.00049 0.000365 -P 17.56034 17.56034 2.92816 -0.000438 -0.000438 -0.000315 -P 17.55815 2.92446 0.00036 -6.4e-5 5.7e-5 -0.000554 -P 2.92446 17.55815 0.00036 5.7e-5 -6.4e-5 -0.000554 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402184 stress="-5.40823 1.02031 0.70765 1.02031 -5.40823 0.70765 0.70765 0.70765 -5.36912" pbc="T T T" -In 8.92702 8.92702 9.33341 0.20247 0.20247 0.036368 -In 10.57622 10.57622 10.49849 0.046124 0.046124 0.126344 -In 10.31295 7.20666 7.13463 0.019864 -0.037976 -0.021671 -In 7.20666 10.31295 7.13463 -0.037976 0.019864 -0.021671 -In 7.14742 7.14742 10.35627 -0.160583 -0.160583 0.112511 -In 13.20266 10.25079 7.33017 0.000489 -0.006841 -0.003825 -In 13.17556 7.34281 10.25263 -0.003249 -0.002105 -0.003288 -In 10.25079 13.20266 7.33017 -0.006841 0.000489 -0.003825 -In 10.2356 7.33334 13.17158 0.002584 0.006645 0.000823 -In 7.34281 13.17556 10.25263 -0.002105 -0.003249 -0.003288 -In 7.33334 10.2356 13.17158 0.006645 0.002584 0.000823 -In 10.2393 10.2393 4.38341 0.004151 0.004151 -0.004214 -In 10.22796 4.37778 10.24846 0.009126 0.000483 -0.00666 -In 4.37778 10.22796 10.24846 0.000483 0.009126 -0.00666 -In 7.31088 7.31088 4.38986 -0.003149 -0.003149 0.005493 -In 7.32199 4.37176 7.29211 -0.000945 -0.000661 0.000809 -In 4.37176 7.32199 7.29211 -0.000661 -0.000945 0.000809 -In 13.26122 13.26122 10.27228 0.008802 0.008802 0.007162 -In 13.24751 10.26639 13.25431 0.005862 -0.000202 0.006596 -In 10.26639 13.24751 13.25431 -0.000202 0.005862 0.006596 -In 13.18983 7.31087 4.37515 -0.004319 -0.00323 0.002067 -In 13.16755 4.39535 7.33106 -0.002727 0.001794 -0.003691 -In 7.31087 13.18983 4.37515 -0.00323 -0.004319 0.002067 -In 4.39535 13.16755 7.33106 0.001794 -0.002727 -0.003691 -In 7.30867 4.34405 13.21673 -0.006276 0.002618 -0.000611 -In 4.34405 7.30867 13.21673 0.002618 -0.006276 -0.000611 -In 10.28233 4.26335 4.29174 -7.3e-5 0.006897 0.001599 -In 4.26335 10.28233 4.29174 0.006897 -7.3e-5 0.001599 -In 4.33889 4.33889 10.24546 -0.0065 -0.0065 0.008279 -In 16.10767 10.25498 10.26011 -0.000101 -0.001738 -0.002133 -In 10.25498 16.10767 10.26011 -0.001738 -0.000101 -0.002133 -In 10.24792 10.24792 16.10973 -0.000107 -0.000107 -0.001085 -In 16.10365 7.31522 7.31906 -0.000849 0.000265 -0.000908 -In 13.17262 13.17262 4.39176 -0.000432 -0.000432 -0.001448 -In 13.16663 4.39561 13.17339 0.001565 -0.000711 -0.000162 -In 7.31522 16.10365 7.31906 0.000265 -0.000849 -0.000908 -In 7.31048 7.31048 16.10445 0.001475 0.001475 -0.000373 -In 4.39561 13.16663 13.17339 -0.000711 0.001565 -0.000162 -In 10.24383 7.3075 1.47142 0.000312 0.00112 -0.000679 -In 7.3075 10.24383 1.47142 0.00112 0.000312 -0.000679 -In 10.24642 1.46001 7.31741 0.000466 5.0e-5 -0.001576 -In 7.31123 1.4647 10.25173 0.001005 -0.001468 -0.001341 -In 1.46001 10.24642 7.31741 5.0e-5 0.000466 -0.001576 -In 1.4647 7.31123 10.25173 -0.001468 0.001005 -0.001341 -In 4.38392 4.38392 4.38331 -0.001213 -0.001213 -0.001431 -In 16.10751 13.17568 7.32056 -0.00011 -0.001347 -0.000719 -In 13.17568 16.10751 7.32056 -0.001347 -0.00011 -0.000719 -In 16.10081 7.31474 13.17388 -0.000377 0.001081 -0.000341 -In 13.16672 7.31382 16.10564 0.000284 0.001894 -0.00053 -In 7.31474 16.10081 13.17388 0.001081 -0.000377 -0.000341 -In 7.31382 13.16672 16.10564 0.001894 0.000284 -0.00053 -In 16.10281 10.24705 4.38768 0.000335 -0.002346 0.000123 -In 16.09622 4.39258 10.24915 9.7e-5 3.6e-5 -0.001086 -In 10.24705 16.10281 4.38768 -0.002346 0.000335 0.000123 -In 10.24633 4.39128 16.10246 -0.001241 0.001012 0.00069 -In 4.39258 16.09622 10.24915 3.6e-5 9.7e-5 -0.001086 -In 4.39128 10.24633 16.10246 0.001012 -0.001241 0.00069 -In 13.17111 10.24634 1.46505 -2.3e-5 -0.000576 -0.00091 -In 10.24634 13.17111 1.46505 -0.000576 -2.3e-5 -0.00091 -In 13.17422 1.46497 10.25255 -0.000273 0.000413 -0.002046 -In 10.24563 1.46434 13.17837 -7.2e-5 -0.000664 -0.001486 -In 1.46497 13.17422 10.25255 0.000413 -0.000273 -0.002046 -In 1.46434 10.24563 13.17837 -0.000664 -7.2e-5 -0.001486 -In 7.30668 4.38032 1.45427 0.001144 0.00148 -0.001052 -In 7.31028 1.44837 4.38375 0.000853 -0.000314 0.000293 -In 4.38032 7.30668 1.45427 0.00148 0.001144 -0.001052 -In 4.38317 1.45544 7.31506 0.000452 -0.001554 0.000149 -In 1.44837 7.31028 4.38375 -0.000314 0.000853 0.000293 -In 1.45544 4.38317 7.31506 -0.001554 0.000452 0.000149 -In 16.11576 13.18622 13.18745 -0.001095 0.000822 0.000859 -In 13.18622 16.11576 13.18745 0.000822 -0.001095 0.000859 -In 13.18291 13.18291 16.12043 0.000922 0.000922 -0.001607 -In 16.08931 4.38316 4.39483 -0.001063 0.001967 3.5e-5 -In 4.38316 16.08931 4.39483 0.001967 -0.001063 3.5e-5 -In 4.37955 4.37955 16.10479 0.000884 0.000884 -0.002743 -In 13.1829 4.38618 1.45529 -0.002729 -0.000688 0.003283 -In 13.18865 1.45083 4.3942 -0.003958 0.00312 -0.001241 -In 4.38618 13.1829 1.45529 -0.000688 -0.002729 0.003283 -In 1.45083 13.18865 4.3942 0.00312 -0.003958 -0.001241 -In 4.3854 1.45742 13.17736 -0.000263 0.001135 -7.5e-5 -In 1.45742 4.3854 13.17736 0.001135 -0.000263 -7.5e-5 -In 16.12738 16.12738 10.2575 -0.001133 -0.001133 0.002449 -In 16.11206 10.25528 16.11627 -0.000466 0.001605 -0.000618 -In 10.25528 16.11206 16.11627 0.001605 -0.000466 -0.000618 -In 16.0908 7.31117 1.46548 -0.00025 -0.000848 0.000913 -In 16.09655 1.46643 7.32253 -0.00091 0.000583 -0.000646 -In 7.31117 16.0908 1.46548 -0.000848 -0.00025 0.000913 -In 1.46643 16.09655 7.32253 0.000583 -0.00091 -0.000646 -In 7.30967 1.44375 16.11415 -0.000965 0.003041 -0.002079 -In 1.44375 7.30967 16.11415 0.003041 -0.000965 -0.002079 -In 10.25407 1.43201 1.43098 0.003256 0.002389 0.002984 -In 1.43201 10.25407 1.43098 0.002389 0.003256 0.002984 -In 1.45289 1.45289 10.25393 -9.1e-5 -9.1e-5 0.001985 -In 16.10032 16.10032 4.39352 2.0e-5 2.0e-5 -0.001657 -In 16.09856 4.38823 16.09754 0.00051 -0.000624 0.001156 -In 16.10066 13.17792 1.47188 0.001594 -0.000209 -0.000912 -In 4.38823 16.09856 16.09754 -0.000624 0.00051 0.001156 -In 13.17792 16.10066 1.47188 -0.000209 0.001594 -0.000912 -In 16.10093 1.47048 13.17897 0.001085 -0.001192 0.000552 -In 13.17851 1.46937 16.10011 -0.000187 -0.001167 0.001805 -In 1.47048 16.10093 13.17897 -0.001192 0.001085 0.000552 -In 1.46937 13.17851 16.10011 -0.001167 -0.000187 0.001805 -In 4.38336 1.45534 1.46962 -1.0e-5 -4.0e-6 -0.001653 -In 1.45534 4.38336 1.46962 -4.0e-6 -1.0e-5 -0.001653 -In 1.45894 1.45894 4.39495 -9.8e-5 -9.8e-5 -0.00136 -In 16.10309 16.10309 16.10543 0.000408 0.000408 0.000649 -In 16.09965 1.4628 1.46572 -0.00039 -6.5e-5 0.000142 -In 1.4628 16.09965 1.46572 -6.5e-5 -0.00039 0.000142 -In 1.46234 1.46234 16.10227 -0.000163 -0.000163 7.2e-5 -P 7.8444 7.8444 7.47875 -0.09566 -0.09566 -0.134996 -P 11.83422 11.83422 8.76691 0.027492 0.027492 -0.033804 -P 11.80194 8.80663 11.80641 0.01218 0.000551 0.008508 -P 8.80663 11.80194 11.80641 0.000551 0.01218 0.008508 -P 11.74762 8.8055 5.83125 -0.009407 -0.005962 0.007721 -P 11.6929 5.86924 8.79547 0.00035 0.001574 -0.006555 -P 8.8055 11.74762 5.83125 -0.005962 -0.009407 0.007721 -P 8.77653 5.80004 11.75972 0.002157 0.012455 -0.007646 -P 5.86924 11.6929 8.79547 0.001574 0.00035 -0.006555 -P 5.80004 8.77653 11.75972 0.012455 0.002157 -0.007646 -P 8.80745 5.70135 5.70806 -0.009836 0.010799 0.005927 -P 5.70135 8.80745 5.70806 0.010799 -0.009836 0.005927 -P 5.77352 5.77352 8.75954 -0.033088 -0.033088 -0.029569 -P 14.65126 8.78581 8.79102 -0.002149 0.000641 0.000647 -P 8.78581 14.65126 8.79102 0.000641 -0.002149 0.000647 -P 8.78079 8.78079 14.64871 0.000467 0.000467 -0.001781 -P 8.77661 8.77661 2.92986 -0.001071 -0.001071 0.001294 -P 8.77525 2.91972 8.77783 -0.000768 0.001572 0.000535 -P 2.91972 8.77525 8.77783 0.001572 -0.000768 0.000535 -P 14.65452 11.72427 11.72832 0.000545 -0.001014 -0.000388 -P 11.72427 14.65452 11.72832 -0.001014 0.000545 -0.000388 -P 11.72091 11.72091 14.66279 0.000772 0.000772 9.3e-5 -P 14.64505 11.71531 5.85216 -0.001875 0.002564 0.001228 -P 11.71531 14.64505 5.85216 0.002564 -0.001875 0.001228 -P 14.62894 5.85879 11.7079 -0.000258 0.000318 0.000674 -P 11.70139 5.86064 14.63224 0.001605 -0.000911 -0.001484 -P 5.85879 14.62894 11.7079 0.000318 -0.000258 0.000674 -P 5.86064 11.70139 14.63224 -0.000911 0.001605 -0.001484 -P 14.63217 5.85318 5.86215 -9.2e-5 0.000118 -4.2e-5 -P 11.70877 11.70877 2.92958 0.001931 0.001931 -0.001836 -P 11.70679 2.92826 11.71002 -0.000498 0.000636 0.001582 -P 5.85318 14.63217 5.86215 0.000118 -9.2e-5 -4.2e-5 -P 5.84451 5.84451 14.64605 0.001358 0.001358 -0.000159 -P 2.92826 11.70679 11.71002 0.000636 -0.000498 0.001582 -P 11.71969 5.83919 2.91933 -0.001682 0.001981 5.9e-5 -P 11.73025 2.90624 5.85877 -0.002408 0.002423 -0.000344 -P 5.83919 11.71969 2.91933 0.001981 -0.001682 5.9e-5 -P 2.90624 11.73025 5.85877 0.002423 -0.002408 -0.000344 -P 5.84238 2.91919 11.71651 0.001645 0.000485 -0.00245 -P 2.91919 5.84238 11.71651 0.000485 0.001645 -0.00245 -P 5.84421 5.84421 2.91527 -0.001669 -0.001669 -0.001439 -P 5.84242 2.91023 5.84245 -0.001486 0.000784 -0.000262 -P 2.91023 5.84242 5.84245 0.000784 -0.001486 -0.000262 -P 14.6867 14.6867 8.77403 -0.003152 -0.003152 -8.8e-5 -P 14.67366 8.76805 14.67946 0.001236 0.000902 0.000355 -P 8.76805 14.67366 14.67946 0.000902 0.001236 0.000355 -P 14.64079 8.78485 2.92178 -0.002749 -0.000319 0.002597 -P 14.63312 2.92847 8.78721 -0.001904 0.002484 -0.001236 -P 8.78485 14.64079 2.92178 -0.000319 -0.002749 0.002597 -P 8.78503 2.89945 14.66856 0.000536 0.005395 -0.006356 -P 2.92847 14.63312 8.78721 0.002484 -0.001904 -0.001236 -P 2.89945 8.78503 14.66856 0.005395 0.000536 -0.006356 -P 8.7632 2.86206 2.86549 -0.001474 0.00378 0.003826 -P 2.86206 8.7632 2.86549 0.00378 -0.001474 0.003826 -P 2.89355 2.89355 8.77284 0.001139 0.001139 -0.001626 -P 0.00299 11.71148 8.78692 -1.3e-5 -0.000646 -0.000462 -P 0.00391 8.78008 11.71442 0.00014 -0.000106 -0.000777 -P 11.71148 0.00299 8.78692 -0.000646 -1.3e-5 -0.000462 -P 8.78008 0.00391 11.71442 -0.000106 0.00014 -0.000777 -P 11.70597 8.7774 0.0091 -8.4e-5 0.000244 -0.000596 -P 8.7774 11.70597 0.0091 0.000244 -8.4e-5 -0.000596 -P 17.56019 8.78155 5.8537 0.00025 -0.000308 0.000574 -P 0.00086 5.8514 8.78436 -0.000158 0.000339 -0.000105 -P 8.78155 17.56019 5.8537 -0.000308 0.00025 0.000574 -P 5.8514 0.00086 8.78436 0.000339 -0.000158 -0.000105 -P 8.77849 5.84974 0.00435 1.0e-5 0.000564 -0.000815 -P 5.84974 8.77849 0.00435 0.000564 1.0e-5 -0.000815 -P 14.64045 14.64045 14.64566 1.6e-5 1.6e-5 -0.00042 -P 14.63738 14.63738 2.93378 -0.000979 -0.000979 -0.000901 -P 14.63325 2.9327 14.63377 -0.000754 -0.000663 -4.2e-5 -P 2.9327 14.63325 14.63377 -0.000663 -0.000754 -4.2e-5 -P 14.63417 2.92234 2.92674 -0.000554 0.00033 4.0e-5 -P 2.92234 14.63417 2.92674 0.00033 -0.000554 4.0e-5 -P 2.92151 2.92151 14.6355 0.000106 0.000106 -0.001084 -P 2.91839 2.91839 2.92833 -0.000553 -0.000553 -0.001537 -P 0.00916 14.64334 11.71502 0.000396 -0.001798 0.00019 -P 0.00747 11.71274 14.64351 9.0e-5 0.000364 -0.001359 -P 14.64334 0.00916 11.71502 -0.001798 0.000396 0.00019 -P 14.64121 11.71214 0.01253 -0.000951 0.001063 -6.8e-5 -P 11.71274 0.00747 14.64351 0.000364 9.0e-5 -0.001359 -P 11.71214 14.64121 0.01253 0.001063 -0.000951 -6.8e-5 -P 17.55843 14.64483 5.85871 0.000888 -0.00217 -0.001191 -P 14.64483 17.55843 5.85871 -0.00217 0.000888 -0.001191 -P 17.55818 5.84893 14.63617 -0.000229 -0.000223 -0.001576 -P 14.63717 5.84992 17.55691 -0.002566 -0.000756 0.000716 -P 0.00222 11.7136 2.92823 -0.001283 0.000139 0.001189 -P 5.84893 17.55818 14.63617 -0.000223 -0.000229 -0.001576 -P 5.84992 14.63717 17.55691 -0.000756 -0.002566 0.000716 -P 11.7136 0.00222 2.92823 0.000139 -0.001283 0.001189 -P 17.55836 2.92738 11.71057 -0.00022 0.001046 -0.000256 -P 11.71271 2.92644 17.55979 -0.000105 0.000887 -0.00042 -P 17.54643 5.84428 2.92795 0.000771 -0.000674 -0.000559 -P 2.92738 17.55836 11.71057 0.001046 -0.00022 -0.000256 -P 17.554 2.92258 5.85376 -0.000359 0.000205 -0.001231 -P 2.92644 11.71271 17.55979 0.000887 -0.000105 -0.00042 -P 5.84428 17.54643 2.92795 -0.000674 0.000771 -0.000559 -P 2.92258 17.554 5.85376 0.000205 -0.000359 -0.001231 -P 5.84248 2.91367 0.00037 -0.000656 0.00154 -0.001234 -P 2.91367 5.84248 0.00037 0.00154 -0.000656 -0.001234 -P 0.00763 0.00763 8.77726 -0.000696 -0.000696 -0.000751 -P 17.54265 8.77307 0.0024 0.002914 0.000486 0.001038 -P 8.77307 17.54265 0.0024 0.000486 0.002914 0.001038 -P 0.00158 0.00158 14.63761 -0.000331 -0.000331 0.000116 -P 0.00223 14.63583 0.00367 -0.00014 7.9e-5 -0.000142 -P 14.63583 0.00223 0.00367 7.9e-5 -0.00014 -0.000142 -P 17.56032 17.56032 2.92815 -0.000451 -0.000451 -0.001417 -P 17.55814 2.92446 0.00033 -0.000417 -0.001139 -0.000489 -P 2.92446 17.55814 0.00033 -0.001139 -0.000417 -0.000489 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.06402249 stress="-5.40929 1.01514 0.70738 1.01514 -5.40929 0.70738 0.70738 0.70738 -5.36134" pbc="T T T" -In 8.92647 8.92647 9.33238 0.22284 0.22284 0.05946 -In 10.57723 10.57723 10.49927 0.028716 0.028716 0.117301 -In 10.31292 7.20656 7.13462 0.021471 -0.037867 -0.02259 -In 7.20656 10.31292 7.13462 -0.037867 0.021471 -0.02259 -In 7.14688 7.14688 10.35651 -0.157299 -0.157299 0.113094 -In 13.20265 10.2508 7.33016 0.000658 -0.007287 -0.003811 -In 13.17555 7.3428 10.25264 -0.003278 -0.001895 -0.003565 -In 10.2508 13.20265 7.33016 -0.007287 0.000658 -0.003811 -In 10.23564 7.33333 13.17158 0.002064 0.007066 0.000842 -In 7.3428 13.17555 10.25264 -0.001895 -0.003278 -0.003565 -In 7.33333 10.23564 13.17158 0.007066 0.002064 0.000842 -In 10.23932 10.23932 4.3834 0.003826 0.003826 -0.004067 -In 10.228 4.37778 10.24845 0.008655 0.000552 -0.006593 -In 4.37778 10.228 10.24845 0.000552 0.008655 -0.006593 -In 7.31086 7.31086 4.38988 -0.003072 -0.003072 0.005213 -In 7.32197 4.37177 7.29212 -0.000664 -0.000887 0.00054 -In 4.37177 7.32197 7.29212 -0.000887 -0.000664 0.00054 -In 13.26123 13.26123 10.27234 0.009087 0.009087 0.006248 -In 13.24752 10.26644 13.25432 0.005934 -0.001282 0.006733 -In 10.26644 13.24752 13.25432 -0.001282 0.005934 0.006733 -In 13.18982 7.31085 4.37516 -0.004152 -0.002934 0.002093 -In 13.16754 4.39536 7.33105 -0.002643 0.001736 -0.003666 -In 7.31085 13.18982 4.37516 -0.002934 -0.004152 0.002093 -In 4.39536 13.16754 7.33105 0.001736 -0.002643 -0.003666 -In 7.30861 4.34404 13.21674 -0.005438 0.002855 -0.00081 -In 4.34404 7.30861 13.21674 0.002855 -0.005438 -0.00081 -In 10.28239 4.26333 4.2917 -0.001309 0.007664 0.002609 -In 4.26333 10.28239 4.2917 0.007664 -0.001309 0.002609 -In 4.33888 4.33888 10.24551 -0.00643 -0.00643 0.007635 -In 16.10766 10.25498 10.26011 6.5e-5 -0.001848 -0.002188 -In 10.25498 16.10766 10.26011 -0.001848 6.5e-5 -0.002188 -In 10.24793 10.24793 16.10972 -0.000309 -0.000309 -0.00099 -In 16.10365 7.31522 7.31906 -0.000771 0.000276 -0.000927 -In 13.17262 13.17262 4.39176 -0.000427 -0.000427 -0.001518 -In 13.16663 4.39561 13.17339 0.001563 -0.000737 -0.000166 -In 7.31522 16.10365 7.31906 0.000276 -0.000771 -0.000927 -In 7.31048 7.31048 16.10445 0.00152 0.00152 -0.000327 -In 4.39561 13.16663 13.17339 -0.000737 0.001563 -0.000166 -In 10.24384 7.3075 1.47141 -3.0e-6 0.001221 -0.000615 -In 7.3075 10.24384 1.47141 0.001221 -3.0e-6 -0.000615 -In 10.24643 1.46001 7.3174 0.000305 0.000146 -0.001564 -In 7.31123 1.46469 10.25173 0.001069 -0.001398 -0.001427 -In 1.46001 10.24643 7.3174 0.000146 0.000305 -0.001564 -In 1.46469 7.31123 10.25173 -0.001398 0.001069 -0.001427 -In 4.38391 4.38391 4.38332 -0.001316 -0.001316 -0.001483 -In 16.1075 13.17567 7.32056 3.7e-5 -0.001207 -0.000702 -In 13.17567 16.1075 7.32056 -0.001207 3.7e-5 -0.000702 -In 16.10081 7.31474 13.17387 -0.000301 0.00116 -0.000214 -In 13.16672 7.31382 16.10563 0.000287 0.001937 -0.000478 -In 7.31474 16.10081 13.17387 0.00116 -0.000301 -0.000214 -In 7.31382 13.16672 16.10563 0.001937 0.000287 -0.000478 -In 16.10281 10.24705 4.38768 0.000353 -0.002416 0.00013 -In 16.09622 4.39258 10.24915 8.0e-5 2.8e-5 -0.001134 -In 10.24705 16.10281 4.38768 -0.002416 0.000353 0.00013 -In 10.24634 4.39128 16.10246 -0.001473 0.000947 0.000701 -In 4.39258 16.09622 10.24915 2.8e-5 8.0e-5 -0.001134 -In 4.39128 10.24634 16.10246 0.000947 -0.001473 0.000701 -In 13.17111 10.24634 1.46505 -3.0e-5 -0.000636 -0.000864 -In 10.24634 13.17111 1.46505 -0.000636 -3.0e-5 -0.000864 -In 13.17423 1.46496 10.25255 -0.000298 0.000544 -0.001994 -In 10.24564 1.46433 13.17836 -0.000213 -0.000594 -0.001394 -In 1.46496 13.17423 10.25255 0.000544 -0.000298 -0.001994 -In 1.46433 10.24564 13.17836 -0.000594 -0.000213 -0.001394 -In 7.30669 4.38032 1.45426 0.000903 0.001457 -0.00097 -In 7.31029 1.44837 4.38375 0.000776 -0.000281 0.000285 -In 4.38032 7.30669 1.45426 0.001457 0.000903 -0.00097 -In 4.38317 1.45543 7.31507 0.000437 -0.00148 -1.4e-5 -In 1.44837 7.31029 4.38375 -0.000281 0.000776 0.000285 -In 1.45543 4.38317 7.31507 -0.00148 0.000437 -1.4e-5 -In 16.11574 13.18622 13.18745 -0.000737 0.000919 0.000973 -In 13.18622 16.11574 13.18745 0.000919 -0.000737 0.000973 -In 13.18291 13.18291 16.12042 0.000945 0.000945 -0.001312 -In 16.0893 4.38317 4.39483 -0.000908 0.001876 2.6e-5 -In 4.38317 16.0893 4.39483 0.001876 -0.000908 2.6e-5 -In 4.37956 4.37956 16.10477 0.000872 0.000872 -0.002598 -In 13.18289 4.38617 1.4553 -0.002653 -0.000588 0.003161 -In 13.18864 1.45084 4.39419 -0.003832 0.003065 -0.000998 -In 4.38617 13.18289 1.4553 -0.000588 -0.002653 0.003161 -In 1.45084 13.18864 4.39419 0.003065 -0.003832 -0.000998 -In 4.3854 1.45742 13.17736 -0.000203 0.001057 -4.4e-5 -In 1.45742 4.3854 13.17736 0.001057 -0.000203 -4.4e-5 -In 16.12738 16.12738 10.25752 -0.001163 -0.001163 0.002007 -In 16.11206 10.25531 16.11627 -0.00046 0.00104 -0.000564 -In 10.25531 16.11206 16.11627 0.00104 -0.00046 -0.000564 -In 16.0908 7.31115 1.46549 -0.0002 -0.000651 0.00088 -In 16.09654 1.46642 7.32254 -0.0009 0.000619 -0.000696 -In 7.31115 16.0908 1.46549 -0.000651 -0.0002 0.00088 -In 1.46642 16.09654 7.32254 0.000619 -0.0009 -0.000696 -In 7.30965 1.44375 16.11415 -0.00065 0.003215 -0.00216 -In 1.44375 7.30965 16.11415 0.003215 -0.00065 -0.00216 -In 10.25411 1.43202 1.43099 0.00264 0.002441 0.003023 -In 1.43202 10.25411 1.43099 0.002441 0.00264 0.003023 -In 1.45289 1.45289 10.25396 -7.5e-5 -7.5e-5 0.001598 -In 16.10032 16.10032 4.39351 1.6e-5 1.6e-5 -0.001503 -In 16.09856 4.38822 16.09755 0.000474 -0.00057 0.001134 -In 16.10067 13.17792 1.47188 0.001467 -0.000192 -0.00085 -In 4.38822 16.09856 16.09755 -0.00057 0.000474 0.001134 -In 13.17792 16.10067 1.47188 -0.000192 0.001467 -0.00085 -In 16.10094 1.47047 13.17898 0.001008 -0.001049 0.000508 -In 13.17851 1.46937 16.10012 -0.000175 -0.001078 0.001732 -In 1.47047 16.10094 13.17898 -0.001049 0.001008 0.000508 -In 1.46937 13.17851 16.10012 -0.001078 -0.000175 0.001732 -In 4.38336 1.45534 1.46961 -4.4e-5 9.5e-5 -0.00162 -In 1.45534 4.38336 1.46961 9.5e-5 -4.4e-5 -0.00162 -In 1.45893 1.45893 4.39495 -3.1e-5 -3.1e-5 -0.00139 -In 16.10309 16.10309 16.10543 0.000421 0.000421 0.000677 -In 16.09964 1.4628 1.46572 -0.000347 -1.0e-5 0.000158 -In 1.4628 16.09964 1.46572 -1.0e-5 -0.000347 0.000158 -In 1.46234 1.46234 16.10227 -0.000127 -0.000127 9.3e-5 -P 7.84452 7.84452 7.47895 -0.103267 -0.103267 -0.14615 -P 11.83418 11.83418 8.76692 0.029735 0.029735 -0.03577 -P 11.80191 8.80663 11.80639 0.013367 0.000688 0.009381 -P 8.80663 11.80191 11.80639 0.000688 0.013367 0.009381 -P 11.7476 8.80549 5.83126 -0.009627 -0.006124 0.007877 -P 11.69288 5.86925 8.79544 0.000606 0.001423 -0.006218 -P 8.80549 11.7476 5.83126 -0.006124 -0.009627 0.007877 -P 8.77654 5.80012 11.75968 0.002131 0.011529 -0.007211 -P 5.86925 11.69288 8.79544 0.001423 0.000606 -0.006218 -P 5.80012 8.77654 11.75968 0.011529 0.002131 -0.007211 -P 8.80739 5.70145 5.70813 -0.009167 0.009371 0.004767 -P 5.70145 8.80739 5.70813 0.009371 -0.009167 0.004767 -P 5.77354 5.77354 8.75953 -0.035073 -0.035073 -0.030855 -P 14.65127 8.78581 8.79102 -0.002326 0.000637 0.000698 -P 8.78581 14.65127 8.79102 0.000637 -0.002326 0.000698 -P 8.78079 8.78079 14.64871 0.000576 0.000576 -0.001901 -P 8.77661 8.77661 2.92986 -0.00105 -0.00105 0.00129 -P 8.77525 2.91973 8.77783 -0.000694 0.001521 0.000559 -P 2.91973 8.77525 8.77783 0.001521 -0.000694 0.000559 -P 14.65452 11.72427 11.72832 0.000616 -0.001016 -0.000407 -P 11.72427 14.65452 11.72832 -0.001016 0.000616 -0.000407 -P 11.7209 11.7209 14.66279 0.000854 0.000854 0.000138 -P 14.64506 11.71531 5.85216 -0.002027 0.002546 0.001268 -P 11.71531 14.64506 5.85216 0.002546 -0.002027 0.001268 -P 14.62894 5.85879 11.7079 -0.000343 0.000273 0.000667 -P 11.70138 5.86064 14.63224 0.00178 -0.000886 -0.001599 -P 5.85879 14.62894 11.7079 0.000273 -0.000343 0.000667 -P 5.86064 11.70138 14.63224 -0.000886 0.00178 -0.001599 -P 14.63217 5.85317 5.86215 -0.000146 0.000145 -1.1e-5 -P 11.70877 11.70877 2.92959 0.002112 0.002112 -0.002007 -P 11.70678 2.92826 11.71003 -0.000259 0.000586 0.001498 -P 5.85317 14.63217 5.86215 0.000145 -0.000146 -1.1e-5 -P 5.84451 5.84451 14.64604 0.001316 0.001316 4.6e-5 -P 2.92826 11.70678 11.71003 0.000586 -0.000259 0.001498 -P 11.71968 5.8392 2.91934 -0.001463 0.002023 -0.000205 -P 11.73023 2.90625 5.85877 -0.00219 0.002232 -0.000346 -P 5.8392 11.71968 2.91934 0.002023 -0.001463 -0.000205 -P 2.90625 11.73023 5.85877 0.002232 -0.00219 -0.000346 -P 5.84239 2.91921 11.7165 0.001537 0.000226 -0.002413 -P 2.91921 5.84239 11.7165 0.000226 0.001537 -0.002413 -P 5.8442 5.8442 2.91527 -0.001629 -0.001629 -0.001532 -P 5.84241 2.91023 5.84244 -0.001465 0.000748 -6.0e-5 -P 2.91023 5.84241 5.84244 0.000748 -0.001465 -6.0e-5 -P 14.68669 14.68669 8.77401 -0.003074 -0.003074 0.000301 -P 14.67365 8.76803 14.67945 0.001406 0.001298 0.000461 -P 8.76803 14.67365 14.67945 0.001298 0.001406 0.000461 -P 14.64079 8.78485 2.92178 -0.002824 -0.000461 0.002624 -P 14.63312 2.92848 8.78721 -0.001986 0.002582 -0.001288 -P 8.78485 14.64079 2.92178 -0.000461 -0.002824 0.002624 -P 8.78504 2.89947 14.66854 0.00034 0.005177 -0.006178 -P 2.92848 14.63312 8.78721 0.002582 -0.001986 -0.001288 -P 2.89947 8.78504 14.66854 0.005177 0.00034 -0.006178 -P 8.76318 2.86209 2.86551 -0.001128 0.00353 0.003536 -P 2.86209 8.76318 2.86551 0.00353 -0.001128 0.003536 -P 2.89356 2.89356 8.77282 0.001081 0.001081 -0.001296 -P 0.00299 11.71147 8.78691 -0.000136 -0.000628 -0.000418 -P 0.00392 8.78008 11.71441 1.2e-5 -4.5e-5 -0.000769 -P 11.71147 0.00299 8.78691 -0.000628 -0.000136 -0.000418 -P 8.78008 0.00392 11.71441 -4.5e-5 1.2e-5 -0.000769 -P 11.70597 8.77739 0.00911 2.4e-5 0.000302 -0.000688 -P 8.77739 11.70597 0.00911 0.000302 2.4e-5 -0.000688 -P 17.5602 8.78155 5.8537 0.000174 -0.000239 0.000592 -P 0.00087 5.8514 8.78435 -0.000272 0.000389 -2.5e-5 -P 8.78155 17.5602 5.8537 -0.000239 0.000174 0.000592 -P 5.8514 0.00087 8.78435 0.000389 -0.000272 -2.5e-5 -P 8.77848 5.84974 0.00435 0.000145 0.000594 -0.000868 -P 5.84974 8.77848 0.00435 0.000594 0.000145 -0.000868 -P 14.64045 14.64045 14.64567 1.2e-5 1.2e-5 -0.000454 -P 14.63738 14.63738 2.93378 -0.000994 -0.000994 -0.000997 -P 14.63325 2.9327 14.63377 -0.000721 -0.000748 5.0e-6 -P 2.9327 14.63325 14.63377 -0.000748 -0.000721 5.0e-6 -P 14.63417 2.92234 2.92674 -0.000543 0.00033 1.9e-5 -P 2.92234 14.63417 2.92674 0.00033 -0.000543 1.9e-5 -P 2.92151 2.92151 14.6355 8.0e-5 8.0e-5 -0.001087 -P 2.91839 2.91839 2.92833 -0.000614 -0.000614 -0.001575 -P 0.00916 14.64334 11.71501 0.000353 -0.001896 0.00031 -P 0.00748 11.71273 14.64352 6.4e-5 0.000545 -0.001526 -P 14.64334 0.00916 11.71501 -0.001896 0.000353 0.00031 -P 14.64121 11.71213 0.01253 -0.001036 0.001225 -9.3e-5 -P 11.71273 0.00748 14.64352 0.000545 6.4e-5 -0.001526 -P 11.71213 14.64121 0.01253 0.001225 -0.001036 -9.3e-5 -P 17.55843 14.64483 5.85871 0.00088 -0.002298 -0.001317 -P 14.64483 17.55843 5.85871 -0.002298 0.00088 -0.001317 -P 17.55818 5.84894 14.63617 -0.000278 -0.000354 -0.001718 -P 14.63716 5.84992 17.55691 -0.002677 -0.000906 0.000723 -P 0.00222 11.7136 2.92823 -0.001398 0.000239 0.001249 -P 5.84894 17.55818 14.63617 -0.000354 -0.000278 -0.001718 -P 5.84992 14.63716 17.55691 -0.000906 -0.002677 0.000723 -P 11.7136 0.00222 2.92823 0.000239 -0.001398 0.001249 -P 17.55836 2.92738 11.71056 -0.000283 0.001074 -0.000113 -P 11.7127 2.92644 17.55979 8.2e-5 0.001003 -0.000493 -P 17.54643 5.84428 2.92794 0.000745 -0.000677 -0.00046 -P 2.92738 17.55836 11.71056 0.001074 -0.000283 -0.000113 -P 17.55401 2.92258 5.85375 -0.000471 0.000255 -0.001195 -P 2.92644 11.7127 17.55979 0.001003 8.2e-5 -0.000493 -P 5.84428 17.54643 2.92794 -0.000677 0.000745 -0.00046 -P 2.92258 17.55401 5.85375 0.000255 -0.000471 -0.001195 -P 5.84248 2.91367 0.00036 -0.000673 0.001603 -0.001232 -P 2.91367 5.84248 0.00036 0.001603 -0.000673 -0.001232 -P 0.00762 0.00762 8.77725 -0.00067 -0.00067 -0.000461 -P 17.54266 8.77306 0.0024 0.002843 0.000709 0.001098 -P 8.77306 17.54266 0.0024 0.000709 0.002843 0.001098 -P 0.00158 0.00158 14.63761 -0.000351 -0.000351 0.000177 -P 0.00223 14.63583 0.00367 -0.000164 0.000115 -0.000164 -P 14.63583 0.00223 0.00367 0.000115 -0.000164 -0.000164 -P 17.56032 17.56032 2.92815 -0.000454 -0.000454 -0.001475 -P 17.55814 2.92446 0.00033 -0.000436 -0.001195 -0.000489 -P 2.92446 17.55814 0.00033 -0.001195 -0.000436 -0.000489 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07122474 stress="-5.43749 0.94593 0.7167 0.94593 -5.43749 0.7167 0.7167 0.7167 -5.41024" pbc="T T T" -In 8.9344 8.9344 9.3298 0.085294 0.085294 0.002332 -In 10.58403 10.58403 10.5091 0.017969 0.017969 0.0658 -In 10.31382 7.20417 7.13348 -0.005504 -0.01565 -0.006555 -In 7.20417 10.31382 7.13348 -0.01565 -0.005504 -0.006555 -In 7.13637 7.13637 10.36325 -0.04188 -0.04188 0.031319 -In 13.20265 10.25048 7.32993 0.001705 -0.009957 -0.005263 -In 13.17534 7.34261 10.2525 -0.00022 -0.002601 -0.008095 -In 10.25048 13.20265 7.32993 -0.009957 0.001705 -0.005263 -In 10.23593 7.33365 13.17161 -0.001579 0.008695 0.004017 -In 7.34261 13.17534 10.2525 -0.002601 -0.00022 -0.008095 -In 7.33365 10.23593 13.17161 0.008695 -0.001579 0.004017 -In 10.23964 10.23964 4.38311 0.000577 0.000577 -0.00042 -In 10.22864 4.37779 10.24802 0.004546 0.001201 -0.007172 -In 4.37779 10.22864 10.24802 0.001201 0.004546 -0.007172 -In 7.31065 7.31065 4.39026 -7.8e-5 -7.8e-5 -0.003696 -In 7.32188 4.37176 7.29221 0.003557 -0.007664 -0.002566 -In 4.37176 7.32188 7.29221 -0.007664 0.003557 -0.002566 -In 13.26171 13.26171 10.27297 0.008403 0.008403 -0.001056 -In 13.24787 10.26667 13.25471 0.009711 -0.00222 0.009873 -In 10.26667 13.24787 13.25471 -0.00222 0.009711 0.009873 -In 13.18953 7.3106 4.37528 -0.003789 0.002254 0.003407 -In 13.16733 4.3955 7.33081 -2.0e-5 0.000171 -0.001708 -In 7.3106 13.18953 4.37528 0.002254 -0.003789 0.003407 -In 4.3955 13.16733 7.33081 0.000171 -2.0e-5 -0.001708 -In 7.30804 4.34415 13.21675 0.003612 0.003427 -0.001675 -In 4.34415 7.30804 13.21675 0.003427 0.003612 -0.001675 -In 10.28264 4.26359 4.29159 -0.010171 0.010274 0.007807 -In 4.26359 10.28264 4.29159 0.010274 -0.010171 0.007807 -In 4.33846 4.33846 10.24615 -0.010907 -0.010907 0.002212 -In 16.10762 10.2549 10.25999 0.000971 -0.001938 -0.00234 -In 10.2549 16.10762 10.25999 -0.001938 0.000971 -0.00234 -In 10.24797 10.24797 16.10964 -0.00091 -0.00091 0.000555 -In 16.10358 7.31523 7.31901 -0.000678 0.000238 -0.000489 -In 13.17259 13.17259 4.39169 8.7e-5 8.7e-5 -0.001294 -In 13.16674 4.39557 13.17338 0.0018 -0.001409 -0.000129 -In 7.31523 16.10358 7.31901 0.000238 -0.000678 -0.000489 -In 7.31056 7.31056 16.10442 0.001494 0.001494 0.000576 -In 4.39557 13.16674 13.17338 -0.001409 0.0018 -0.000129 -In 10.24392 7.30755 1.47136 -0.001985 0.001905 0.0 -In 7.30755 10.24392 1.47136 0.001905 -0.001985 0.0 -In 10.2465 1.45998 7.3173 -0.000906 0.000919 -0.001191 -In 7.31128 1.46458 10.25167 0.00147 -0.001228 -0.002168 -In 1.45998 10.2465 7.3173 0.000919 -0.000906 -0.001191 -In 1.46458 7.31128 10.25167 -0.001228 0.00147 -0.002168 -In 4.38383 4.38383 4.38326 -0.001464 -0.001464 -0.00217 -In 16.10747 13.17556 7.32051 0.000151 2.0e-6 -0.000452 -In 13.17556 16.10747 7.32051 2.0e-6 0.000151 -0.000452 -In 16.10077 7.3148 13.17384 0.000568 0.001107 -3.4e-5 -In 13.16674 7.31393 16.10559 0.000489 0.001625 0.000336 -In 7.3148 16.10077 13.17384 0.001107 0.000568 -3.4e-5 -In 7.31393 13.16674 16.10559 0.001625 0.000489 0.000336 -In 16.10283 10.24693 4.38769 -0.001198 -0.00157 0.000748 -In 16.09623 4.39258 10.2491 -0.000356 -0.000453 -0.002062 -In 10.24693 16.10283 4.38769 -0.00157 -0.001198 0.000748 -In 10.24631 4.39136 16.1025 -0.002493 1.6e-5 0.000289 -In 4.39258 16.09623 10.2491 -0.000453 -0.000356 -0.002062 -In 4.39136 10.24631 16.1025 1.6e-5 -0.002493 0.000289 -In 13.17111 10.24632 1.46498 0.000708 -0.001033 -1.3e-5 -In 10.24632 13.17111 1.46498 -0.001033 0.000708 -1.3e-5 -In 13.17422 1.46495 10.25241 -0.000138 0.001593 -0.001741 -In 10.24567 1.46428 13.17825 -0.001214 -6.3e-5 -0.000259 -In 1.46495 13.17422 10.25241 0.001593 -0.000138 -0.001741 -In 1.46428 10.24567 13.17825 -6.3e-5 -0.001214 -0.000259 -In 7.3068 4.38041 1.45419 -0.000162 0.000378 -0.000305 -In 7.31036 1.44835 4.38377 -0.000233 0.000454 0.000165 -In 4.38041 7.3068 1.45419 0.000378 -0.000162 -0.000305 -In 4.3832 1.45531 7.31512 -0.000437 -0.000368 -0.001151 -In 1.44835 7.31036 4.38377 0.000454 -0.000233 0.000165 -In 1.45531 4.3832 7.31512 -0.000368 -0.000437 -0.001151 -In 16.11564 13.18626 13.18748 0.000838 0.000919 0.001145 -In 13.18626 16.11564 13.18748 0.000919 0.000838 0.001145 -In 13.18297 13.18297 16.12028 0.00165 0.00165 0.000695 -In 16.0892 4.38331 4.39484 0.000246 0.000906 -0.000117 -In 4.38331 16.0892 4.39484 0.000906 0.000246 -0.000117 -In 4.37961 4.37961 16.10457 0.000147 0.000147 -0.000943 -In 13.1827 4.38611 1.45553 -0.001928 -7.2e-5 0.001921 -In 13.18837 1.45105 4.39406 -0.002233 0.002019 0.000527 -In 4.38611 13.1827 1.45553 -7.2e-5 -0.001928 0.001921 -In 1.45105 13.18837 4.39406 0.002019 -0.002233 0.000527 -In 4.38537 1.4575 13.17736 0.000155 0.000452 -0.000221 -In 1.4575 4.38537 13.17736 0.000452 0.000155 -0.000221 -In 16.12732 16.12732 10.25776 -0.001503 -0.001503 -0.002243 -In 16.11203 10.25553 16.11622 0.001149 -0.001535 0.001334 -In 10.25553 16.11203 16.11622 -0.001535 0.001149 0.001334 -In 16.09077 7.31106 1.46555 -0.000279 0.001541 0.000753 -In 16.09648 1.46645 7.32251 -0.00079 0.000605 -0.000391 -In 7.31106 16.09077 1.46555 0.001541 -0.000279 0.000753 -In 1.46645 16.09648 7.32251 0.000605 -0.00079 -0.000391 -In 7.30952 1.44389 16.11404 0.002428 0.004077 -0.002743 -In 1.44389 7.30952 16.11404 0.004077 0.002428 -0.002743 -In 10.25444 1.43215 1.43116 -0.002145 0.002914 0.003651 -In 1.43215 10.25444 1.43116 0.002914 -0.002145 0.003651 -In 1.45288 1.45288 10.25417 0.000181 0.000181 -0.003035 -In 16.10032 16.10032 4.39338 -0.000383 -0.000383 -0.000113 -In 16.0986 4.38817 16.09762 -0.000362 -5.3e-5 0.000781 -In 16.10079 13.1779 1.47181 0.000398 0.000108 -8.0e-6 -In 4.38817 16.0986 16.09762 -5.3e-5 -0.000362 0.000781 -In 13.1779 16.10079 1.47181 0.000108 0.000398 -8.0e-6 -In 16.10102 1.47037 13.17902 0.000109 -3.7e-5 6.0e-6 -In 13.17849 1.46928 16.10025 -0.000297 -0.00031 0.00089 -In 1.47037 16.10102 13.17902 -3.7e-5 0.000109 6.0e-6 -In 1.46928 13.17849 16.10025 -0.00031 -0.000297 0.00089 -In 4.38337 1.45531 1.46951 -0.000274 0.000724 -0.001323 -In 1.45531 4.38337 1.46951 0.000724 -0.000274 -0.001323 -In 1.45892 1.45892 4.39488 0.000238 0.000238 -0.001279 -In 16.10311 16.10311 16.10546 0.000286 0.000286 0.000697 -In 16.09961 1.46279 1.46573 -0.00033 0.000232 0.00037 -In 1.46279 16.09961 1.46573 0.000232 -0.00033 0.00037 -In 1.46232 1.46232 16.10227 4.2e-5 4.2e-5 8.4e-5 -P 7.84013 7.84013 7.47288 -0.022515 -0.022515 -0.010275 -P 11.83539 11.83539 8.76525 0.023296 0.023296 -0.012164 -P 11.80239 8.80664 11.80671 0.022648 -0.008903 0.020022 -P 8.80664 11.80239 11.80671 -0.008903 0.022648 0.020022 -P 11.74707 8.80516 5.8317 -0.005141 -0.006338 0.001021 -P 11.69285 5.86937 8.79496 0.006149 -0.004125 -0.001544 -P 8.80516 11.74707 5.8317 -0.006338 -0.005141 0.001021 -P 8.77668 5.80109 11.75911 0.005001 -0.002102 0.002032 -P 5.86937 11.69285 8.79496 -0.004125 0.006149 -0.001544 -P 5.80109 8.77668 11.75911 -0.002102 0.005001 0.002032 -P 8.80664 5.70242 5.70874 -0.002134 -0.012826 -0.009843 -P 5.70242 8.80664 5.70874 -0.012826 -0.002134 -0.009843 -P 5.77192 5.77192 8.75798 -0.04962 -0.04962 -0.03298 -P 14.65117 8.78585 8.79105 -0.002611 -0.000528 0.001102 -P 8.78585 14.65117 8.79105 -0.000528 -0.002611 0.001102 -P 8.78079 8.78079 14.64863 0.001625 0.001625 -0.001944 -P 8.77654 8.77654 2.92994 -0.001087 -0.001087 0.001859 -P 8.77519 2.91983 8.77785 0.000332 0.001506 0.000673 -P 2.91983 8.77519 8.77785 0.001506 0.000332 0.000673 -P 14.65454 11.72421 11.7283 0.001072 -0.001644 0.000361 -P 11.72421 14.65454 11.7283 -0.001644 0.001072 0.000361 -P 11.72094 11.72094 14.66279 0.000331 0.000331 -0.000529 -P 14.64497 11.71547 5.85222 -0.001473 -0.000277 -0.000418 -P 11.71547 14.64497 5.85222 -0.000277 -0.001473 -0.000418 -P 14.62894 5.85882 11.70794 -0.001918 0.001266 0.000155 -P 11.70144 5.86058 14.63217 0.001293 0.000239 -0.00307 -P 5.85882 14.62894 11.70794 0.001266 -0.001918 0.000155 -P 5.86058 11.70144 14.63217 0.000239 0.001293 -0.00307 -P 14.63218 5.85318 5.86214 -0.000523 0.000366 -3.0e-6 -P 11.70885 11.70885 2.92951 0.002669 0.002669 -0.003405 -P 11.7067 2.92831 11.71014 0.000887 0.00076 0.000527 -P 5.85318 14.63218 5.86214 0.000366 -0.000523 -3.0e-6 -P 5.84461 5.84461 14.64598 0.00134 0.00134 0.001127 -P 2.92831 11.7067 11.71014 0.00076 0.000887 0.000527 -P 11.71953 5.83931 2.9194 -0.000633 0.001947 -0.001709 -P 11.73003 2.90644 5.85875 -0.001396 0.001577 -0.000366 -P 5.83931 11.71953 2.9194 0.001947 -0.000633 -0.001709 -P 2.90644 11.73003 5.85875 0.001577 -0.001396 -0.000366 -P 5.84251 2.91929 11.71634 0.001028 -0.001364 -0.001269 -P 2.91929 5.84251 11.71634 -0.001364 0.001028 -0.001269 -P 5.84409 5.84409 2.91521 -0.00122 -0.00122 -0.001397 -P 5.84232 2.91029 5.84238 -0.000891 -7.9e-5 0.000709 -P 2.91029 5.84232 5.84238 -7.9e-5 -0.000891 0.000709 -P 14.68648 14.68648 8.77392 0.001563 0.001563 0.002116 -P 14.67369 8.768 14.67945 0.002615 0.001765 0.001595 -P 8.768 14.67369 14.67945 0.001765 0.002615 0.001595 -P 14.64064 8.78486 2.92193 -0.002324 -0.00216 0.001473 -P 14.63302 2.92861 8.78714 -0.001776 0.002307 -0.001936 -P 8.78486 14.64064 2.92193 -0.00216 -0.002324 0.001473 -P 8.78512 2.89985 14.66811 -0.001443 0.002519 -0.003612 -P 2.92861 14.63302 8.78714 0.002307 -0.001776 -0.001936 -P 2.89985 8.78512 14.66811 0.002519 -0.001443 -0.003612 -P 8.76302 2.86237 2.86581 0.001902 0.001193 0.000321 -P 2.86237 8.76302 2.86581 0.001193 0.001902 0.000321 -P 2.89364 2.89364 8.77265 -0.002443 -0.002443 0.001695 -P 0.00302 11.71143 8.78687 -0.000482 -0.000875 -0.000104 -P 0.00395 8.78006 11.71436 -0.000892 0.000293 -0.000638 -P 11.71143 0.00302 8.78687 -0.000875 -0.000482 -0.000104 -P 8.78006 0.00395 11.71436 0.000293 -0.000892 -0.000638 -P 11.70594 8.7774 0.00909 0.000265 0.000753 -0.001648 -P 8.7774 11.70594 0.00909 0.000753 0.000265 -0.001648 -P 17.56023 8.78152 5.85374 -0.000232 -7.0e-6 0.000853 -P 0.00088 5.85141 8.78433 -0.001074 0.001 0.000324 -P 8.78152 17.56023 5.85374 -7.0e-6 -0.000232 0.000853 -P 5.85141 0.00088 8.78433 0.001 -0.001074 0.000324 -P 8.77846 5.84977 0.00431 0.000967 0.00142 -0.001304 -P 5.84977 8.77846 0.00431 0.00142 0.000967 -0.001304 -P 14.64045 14.64045 14.64565 0.000228 0.000228 -0.000333 -P 14.63732 14.63732 2.93375 -0.000661 -0.000661 -0.001942 -P 14.63319 2.93268 14.63376 -0.000113 -0.001263 0.000604 -P 2.93268 14.63319 14.63376 -0.001263 -0.000113 0.000604 -P 14.63413 2.92236 2.92675 -0.000321 0.000418 1.7e-5 -P 2.92236 14.63413 2.92675 0.000418 -0.000321 1.7e-5 -P 2.92152 2.92152 14.63543 9.1e-5 9.1e-5 -0.000784 -P 2.91837 2.91837 2.92824 -0.000926 -0.000926 -0.001945 -P 0.00919 14.64325 11.715 0.000301 -0.002114 0.001085 -P 0.00749 11.71271 14.64347 -1.0e-5 0.00122 -0.001968 -P 14.64325 0.00919 11.715 -0.002114 0.000301 0.001085 -P 14.64117 11.71217 0.01253 -0.001255 0.00156 -0.000727 -P 11.71271 0.00749 14.64347 0.00122 -1.0e-5 -0.001968 -P 11.71217 14.64117 0.01253 0.00156 -0.001255 -0.000727 -P 17.55849 14.64472 5.85866 0.000909 -0.002691 -0.002089 -P 14.64472 17.55849 5.85866 -0.002691 0.000909 -0.002089 -P 17.55818 5.84895 14.6361 -0.000515 -0.000681 -0.001907 -P 14.63703 5.84991 17.55696 -0.002857 -0.00146 0.000454 -P 0.00217 11.71359 2.92829 -0.001412 0.000308 0.001115 -P 5.84895 17.55818 14.6361 -0.000681 -0.000515 -0.001907 -P 5.84991 14.63703 17.55696 -0.00146 -0.002857 0.000454 -P 11.71359 0.00217 2.92829 0.000308 -0.001412 0.001115 -P 17.55836 2.92744 11.71052 -0.000652 0.001211 0.001054 -P 11.71265 2.92647 17.55978 0.000918 0.001759 -0.001017 -P 17.54648 5.84424 2.92788 0.000606 -0.000491 0.00013 -P 2.92744 17.55836 11.71052 0.001211 -0.000652 0.001054 -P 17.55401 2.92258 5.85367 -0.001069 0.000594 -0.000946 -P 2.92647 11.71265 17.55978 0.001759 0.000918 -0.001017 -P 5.84424 17.54648 2.92788 -0.000491 0.000606 0.00013 -P 2.92258 17.55401 5.85367 0.000594 -0.001069 -0.000946 -P 5.84244 2.91375 0.00029 -0.000434 0.002063 -0.001281 -P 2.91375 5.84244 0.00029 0.002063 -0.000434 -0.001281 -P 0.00758 0.00758 8.77714 -0.000617 -0.000617 0.001817 -P 17.54286 8.77304 0.00245 0.001886 0.001723 0.000465 -P 8.77304 17.54286 0.00245 0.001723 0.001886 0.000465 -P 0.00157 0.00157 14.6376 -0.000274 -0.000274 0.000695 -P 0.00223 14.63583 0.00367 -0.000216 0.000445 -0.00026 -P 14.63583 0.00223 0.00367 0.000445 -0.000216 -0.00026 -P 17.56029 17.56029 2.92807 -0.000278 -0.000278 -0.001475 -P 17.55812 2.92441 0.0003 -0.000319 -0.001171 -0.000358 -P 2.92441 17.55812 0.0003 -0.001171 -0.000319 -0.000358 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1045.07196062 stress="-5.44845 0.90869 0.72102 0.90869 -5.44845 0.72102 0.72102 0.72102 -5.43385" pbc="T T T" -In 8.93901 8.93901 9.3283 0.009935 0.009935 -0.030849 -In 10.58798 10.58798 10.51482 0.012019 0.012019 0.03583 -In 10.31434 7.20278 7.13282 -0.021289 -0.001605 0.003236 -In 7.20278 10.31434 7.13282 -0.001605 -0.021289 0.003236 -In 7.13026 7.13026 10.36718 0.021078 0.021078 -0.013522 -In 13.20264 10.2503 7.32979 0.002344 -0.011345 -0.006037 -In 13.17522 7.3425 10.25242 0.002107 -0.002416 -0.010294 -In 10.2503 13.20264 7.32979 -0.011345 0.002344 -0.006037 -In 10.2361 7.33383 13.17162 -0.004379 0.008844 0.005914 -In 7.3425 13.17522 10.25242 -0.002416 0.002107 -0.010294 -In 7.33383 10.2361 13.17162 0.008844 -0.004379 0.005914 -In 10.23983 10.23983 4.38294 -0.00148 -0.00148 0.001792 -In 10.22902 4.37779 10.24778 0.00172 0.00148 -0.007314 -In 4.37779 10.22902 10.24778 0.00148 0.00172 -0.007314 -In 7.31053 7.31053 4.39048 0.001462 0.001462 -0.009166 -In 7.32183 4.37175 7.29225 0.006307 -0.011543 -0.004556 -In 4.37175 7.32183 7.29225 -0.011543 0.006307 -0.004556 -In 13.26199 13.26199 10.27334 0.008101 0.008101 -0.005162 -In 13.24808 10.2668 13.25493 0.011482 -0.002989 0.011237 -In 10.2668 13.24808 13.25493 -0.002989 0.011482 0.011237 -In 13.18936 7.31045 4.37535 -0.003142 0.005485 0.003965 -In 13.16721 4.39559 7.33067 0.001771 -0.000949 -0.00044 -In 7.31045 13.18936 4.37535 0.005485 -0.003142 0.003965 -In 4.39559 13.16721 7.33067 -0.000949 0.001771 -0.00044 -In 7.30771 4.34421 13.21675 0.008961 0.003632 -0.00209 -In 4.34421 7.30771 13.21675 0.003632 0.008961 -0.00209 -In 10.28279 4.26374 4.29152 -0.015332 0.011588 0.010766 -In 4.26374 10.28279 4.29152 0.011588 -0.015332 0.010766 -In 4.33822 4.33822 10.24652 -0.013592 -0.013592 -0.000959 -In 16.1076 10.25485 10.25992 0.001541 -0.001842 -0.002272 -In 10.25485 16.1076 10.25992 -0.001842 0.001541 -0.002272 -In 10.24799 10.24799 16.10959 -0.001294 -0.001294 0.001568 -In 16.10355 7.31524 7.31898 -0.00057 0.000213 -0.000214 -In 13.17257 13.17257 4.39165 0.000426 0.000426 -0.001082 -In 13.1668 4.39554 13.17337 0.001851 -0.001747 -9.5e-5 -In 7.31524 16.10355 7.31898 0.000213 -0.00057 -0.000214 -In 7.31061 7.31061 16.1044 0.001246 0.001246 0.00122 -In 4.39554 13.1668 13.17337 -0.001747 0.001851 -9.5e-5 -In 10.24396 7.30758 1.47133 -0.003221 0.002233 0.000404 -In 7.30758 10.24396 1.47133 0.002233 -0.003221 0.000404 -In 10.24654 1.45997 7.31724 -0.001586 0.001347 -0.001 -In 7.3113 1.46452 10.25163 0.001549 -0.000857 -0.002464 -In 1.45997 10.24654 7.31724 0.001347 -0.001586 -0.001 -In 1.46452 7.3113 10.25163 -0.000857 0.001549 -0.002464 -In 4.38379 4.38379 4.38322 -0.001587 -0.001587 -0.002603 -In 16.10745 13.1755 7.32048 0.000316 0.000871 -0.000204 -In 13.1755 16.10745 7.32048 0.000871 0.000316 -0.000204 -In 16.10075 7.31483 13.17382 0.001105 0.001037 0.000107 -In 13.16675 7.31399 16.10556 0.000584 0.00134 0.000855 -In 7.31483 16.10075 13.17382 0.001037 0.001105 0.000107 -In 7.31399 13.16675 16.10556 0.00134 0.000584 0.000855 -In 16.10284 10.24687 4.38769 -0.002068 -0.001017 0.001114 -In 16.09624 4.39259 10.24908 -0.000608 -0.000729 -0.002537 -In 10.24687 16.10284 4.38769 -0.001017 -0.002068 0.001114 -In 10.24629 4.3914 16.10252 -0.003029 -0.000562 4.0e-5 -In 4.39259 16.09624 10.24908 -0.000729 -0.000608 -0.002537 -In 4.3914 10.24629 16.10252 -0.000562 -0.003029 4.0e-5 -In 13.17111 10.24631 1.46494 0.001106 -0.001244 0.000639 -In 10.24631 13.17111 1.46494 -0.001244 0.001106 0.000639 -In 13.17421 1.46495 10.25233 -3.1e-5 0.002192 -0.001573 -In 10.24569 1.46425 13.17818 -0.001776 0.000211 0.000373 -In 1.46495 13.17421 10.25233 0.002192 -3.1e-5 -0.001573 -In 1.46425 10.24569 13.17818 0.000211 -0.001776 0.000373 -In 7.30686 4.38047 1.45415 -0.000841 -0.000304 0.000115 -In 7.3104 1.44833 4.38378 -0.000783 0.000849 6.7e-5 -In 4.38047 7.30686 1.45415 -0.000304 -0.000841 0.000115 -In 4.38322 1.45524 7.31516 -0.000965 0.000324 -0.001843 -In 1.44833 7.3104 4.38378 0.000849 -0.000783 6.7e-5 -In 1.45524 4.38322 7.31516 0.000324 -0.000965 -0.001843 -In 16.11558 13.18628 13.1875 0.001863 0.000884 0.001193 -In 13.18628 16.11558 13.1875 0.000884 0.001863 0.001193 -In 13.183 13.183 16.1202 0.001965 0.001965 0.002039 -In 16.08915 4.38339 4.39484 0.001008 0.000178 -0.000234 -In 4.38339 16.08915 4.39484 0.000178 0.001008 -0.000234 -In 4.37965 4.37965 16.10446 -0.000326 -0.000326 0.000104 -In 13.1826 4.38607 1.45566 -0.001387 0.00025 0.001058 -In 13.18821 1.45116 4.39399 -0.001201 0.00133 0.00142 -In 4.38607 13.1826 1.45566 0.00025 -0.001387 0.001058 -In 1.45116 13.18821 4.39399 0.00133 -0.001201 0.00142 -In 4.38535 1.45754 13.17736 0.00041 3.0e-6 -0.000329 -In 1.45754 4.38535 13.17736 3.0e-6 0.00041 -0.000329 -In 16.12729 16.12729 10.2579 -0.001565 -0.001565 -0.005161 -In 16.11201 10.25565 16.11619 0.002112 -0.003178 0.002481 -In 10.25565 16.11201 16.11619 -0.003178 0.002112 0.002481 -In 16.09076 7.311 1.46559 -0.000266 0.002999 0.000495 -In 16.09644 1.46646 7.32249 -0.000548 0.000527 -0.0002 -In 7.311 16.09076 1.46559 0.002999 -0.000266 0.000495 -In 1.46646 16.09644 7.32249 0.000527 -0.000548 -0.0002 -In 7.30944 1.44398 16.11398 0.004298 0.004353 -0.002931 -In 1.44398 7.30944 16.11398 0.004353 0.004298 -0.002931 -In 10.25464 1.43223 1.43126 -0.005136 0.0031 0.003908 -In 1.43223 10.25464 1.43126 0.0031 -0.005136 0.003908 -In 1.45287 1.45287 10.25429 0.000349 0.000349 -0.006082 -In 16.10032 16.10032 4.3933 -0.000613 -0.000613 0.000806 -In 16.09863 4.38814 16.09767 -0.000905 0.000312 0.00047 -In 16.10086 13.1779 1.47177 -0.00025 0.000287 0.000486 -In 4.38814 16.09863 16.09767 0.000312 -0.000905 0.00047 -In 13.1779 16.10086 1.47177 0.000287 -0.00025 0.000486 -In 16.10106 1.47032 13.17904 -0.000467 0.000622 -0.000312 -In 13.17848 1.46922 16.10032 -0.000338 0.000239 0.000258 -In 1.47032 16.10106 13.17904 0.000622 -0.000467 -0.000312 -In 1.46922 13.17848 16.10032 0.000239 -0.000338 0.000258 -In 4.38337 1.4553 1.46944 -0.000425 0.001085 -0.001071 -In 1.4553 4.38337 1.46944 0.001085 -0.000425 -0.001071 -In 1.4589 1.4589 4.39483 0.000401 0.000401 -0.001115 -In 16.10312 16.10312 16.10548 0.000226 0.000226 0.000734 -In 16.09959 1.46278 1.46573 -0.000356 0.000346 0.000481 -In 1.46278 16.09959 1.46573 0.000346 -0.000356 0.000481 -In 1.46231 1.46231 16.10227 0.000101 0.000101 8.9e-5 -P 7.83758 7.83758 7.46935 0.023204 0.023204 0.066628 -P 11.83609 11.83609 8.76428 0.019403 0.019403 0.001586 -P 11.80267 8.80665 11.8069 0.027894 -0.014576 0.026037 -P 8.80665 11.80267 11.8069 -0.014576 0.027894 0.026037 -P 11.74677 8.80497 5.83196 -0.002587 -0.006468 -0.002937 -P 11.69283 5.86945 8.79469 0.009312 -0.007313 0.001146 -P 8.80497 11.74677 5.83196 -0.006468 -0.002587 -0.002937 -P 8.77676 5.80166 11.75878 0.006654 -0.009505 0.006967 -P 5.86945 11.69283 8.79469 -0.007313 0.009312 0.001146 -P 5.80166 8.77676 11.75878 -0.009505 0.006654 0.006967 -P 8.80621 5.70298 5.70909 0.001889 -0.025595 -0.018267 -P 5.70298 8.80621 5.70909 -0.025595 0.001889 -0.018267 -P 5.77098 5.77098 8.75707 -0.058046 -0.058046 -0.034229 -P 14.65112 8.78587 8.79106 -0.002812 -0.001214 0.001329 -P 8.78587 14.65112 8.79106 -0.001214 -0.002812 0.001329 -P 8.7808 8.7808 14.64858 0.002217 0.002217 -0.002009 -P 8.7765 8.7765 2.92999 -0.001108 -0.001108 0.002211 -P 8.77515 2.9199 8.77787 0.000922 0.001544 0.000712 -P 2.9199 8.77515 8.77787 0.001544 0.000922 0.000712 -P 14.65455 11.72417 11.72829 0.001331 -0.002038 0.000768 -P 11.72417 14.65455 11.72829 -0.002038 0.001331 0.000768 -P 11.72095 11.72095 14.66278 1.0e-5 1.0e-5 -0.000922 -P 14.64492 11.71557 5.85226 -0.00117 -0.001921 -0.001392 -P 11.71557 14.64492 5.85226 -0.001921 -0.00117 -0.001392 -P 14.62894 5.85884 11.70796 -0.002856 0.001853 -0.000157 -P 11.70148 5.86055 14.63213 0.000982 0.000884 -0.003968 -P 5.85884 14.62894 11.70796 0.001853 -0.002856 -0.000157 -P 5.86055 11.70148 14.63213 0.000884 0.000982 -0.003968 -P 14.63218 5.85318 5.86213 -0.000761 0.000502 2.0e-6 -P 11.70889 11.70889 2.92946 0.002975 0.002975 -0.004206 -P 11.70665 2.92834 11.71021 0.001506 0.000904 -3.1e-5 -P 5.85318 14.63218 5.86213 0.000502 -0.000761 2.0e-6 -P 5.84466 5.84466 14.64595 0.001383 0.001383 0.001728 -P 2.92834 11.70665 11.71021 0.000904 0.001506 -3.1e-5 -P 11.71944 5.83937 2.91944 -0.000178 0.001918 -0.002563 -P 11.72992 2.90655 5.85874 -0.000984 0.001233 -0.000363 -P 5.83937 11.71944 2.91944 0.001918 -0.000178 -0.002563 -P 2.90655 11.72992 5.85874 0.001233 -0.000984 -0.000363 -P 5.84259 2.91934 11.71625 0.000786 -0.002261 -0.000647 -P 2.91934 5.84259 11.71625 -0.002261 0.000786 -0.000647 -P 5.84403 5.84403 2.91517 -0.000961 -0.000961 -0.001288 -P 5.84227 2.91032 5.84234 -0.000536 -0.00051 0.001165 -P 2.91032 5.84227 5.84234 -0.00051 -0.000536 0.001165 -P 14.68636 14.68636 8.77387 0.004208 0.004208 0.003136 -P 14.67372 8.76798 14.67945 0.003291 0.002023 0.002224 -P 8.76798 14.67372 14.67945 0.002023 0.003291 0.002224 -P 14.64055 8.78487 2.92202 -0.00204 -0.003151 0.000807 -P 14.63296 2.92868 8.78711 -0.001674 0.002164 -0.002322 -P 8.78487 14.64055 2.92202 -0.003151 -0.00204 0.000807 -P 8.78516 2.90007 14.66786 -0.002446 0.001081 -0.002236 -P 2.92868 14.63296 8.78711 0.002164 -0.001674 -0.002322 -P 2.90007 8.78516 14.66786 0.001081 -0.002446 -0.002236 -P 8.76293 2.86254 2.86598 0.003646 -0.000136 -0.001508 -P 2.86254 8.76293 2.86598 -0.000136 0.003646 -0.001508 -P 2.89369 2.89369 8.77255 -0.004463 -0.004463 0.003417 -P 0.00303 11.7114 8.78685 -0.000676 -0.001038 6.4e-5 -P 0.00397 8.78004 11.71433 -0.001407 0.000483 -0.000586 -P 11.7114 0.00303 8.78685 -0.001038 -0.000676 6.4e-5 -P 8.78004 0.00397 11.71433 0.000483 -0.001407 -0.000586 -P 11.70592 8.7774 0.00908 0.000385 0.00101 -0.002216 -P 8.7774 11.70592 0.00908 0.00101 0.000385 -0.002216 -P 17.56025 8.7815 5.85375 -0.000455 0.000123 0.001014 -P 0.00089 5.85142 8.78431 -0.00153 0.001368 0.00051 -P 8.7815 17.56025 5.85375 0.000123 -0.000455 0.001014 -P 5.85142 0.00089 8.78431 0.001368 -0.00153 0.00051 -P 8.77844 5.84979 0.00429 0.001435 0.001914 -0.001569 -P 5.84979 8.77844 0.00429 0.001914 0.001435 -0.001569 -P 14.64045 14.64045 14.64564 0.000347 0.000347 -0.00028 -P 14.63729 14.63729 2.93373 -0.000472 -0.000472 -0.002496 -P 14.63316 2.93267 14.63375 0.000234 -0.001562 0.000946 -P 2.93267 14.63316 14.63375 -0.001562 0.000234 0.000946 -P 14.63411 2.92237 2.92675 -0.000203 0.000478 2.1e-5 -P 2.92237 14.63411 2.92675 0.000478 -0.000203 2.1e-5 -P 2.92153 2.92153 14.63539 0.000111 0.000111 -0.000627 -P 2.91836 2.91836 2.92819 -0.001098 -0.001098 -0.002157 -P 0.00921 14.6432 11.71499 0.00028 -0.002262 0.001527 -P 0.00749 11.7127 14.64344 -4.5e-5 0.001603 -0.002245 -P 14.6432 0.00921 11.71499 -0.002262 0.00028 0.001527 -P 14.64115 11.71218 0.01253 -0.001399 0.001757 -0.001096 -P 11.7127 0.00749 14.64344 0.001603 -4.5e-5 -0.002245 -P 11.71218 14.64115 0.01253 0.001757 -0.001399 -0.001096 -P 17.55852 14.64466 5.85863 0.000932 -0.002929 -0.002547 -P 14.64466 17.55852 5.85863 -0.002929 0.000932 -0.002547 -P 17.55817 5.84896 14.63606 -0.000645 -0.000864 -0.002039 -P 14.63695 5.8499 17.55698 -0.002976 -0.001784 0.000293 -P 0.00214 11.71358 2.92832 -0.001423 0.000345 0.00105 -P 5.84896 17.55817 14.63606 -0.000864 -0.000645 -0.002039 -P 5.8499 14.63695 17.55698 -0.001784 -0.002976 0.000293 -P 11.71358 0.00214 2.92832 0.000345 -0.001423 0.00105 -P 17.55836 2.92747 11.71049 -0.000857 0.001311 0.001721 -P 11.71263 2.92649 17.55978 0.001392 0.002215 -0.001329 -P 17.54651 5.84421 2.92785 0.000537 -0.000384 0.000483 -P 2.92747 17.55836 11.71049 0.001311 -0.000857 0.001721 -P 17.55401 2.92258 5.85362 -0.001407 0.000804 -0.00081 -P 2.92649 11.71263 17.55978 0.002215 0.001392 -0.001329 -P 5.84421 17.54651 2.92785 -0.000384 0.000537 0.000483 -P 2.92258 17.55401 5.85362 0.000804 -0.001407 -0.00081 -P 5.84242 2.9138 0.00024 -0.000289 0.002354 -0.001319 -P 2.9138 5.84242 0.00024 0.002354 -0.000289 -0.001319 -P 0.00755 0.00755 8.77708 -0.000589 -0.000589 0.003135 -P 17.54297 8.77303 0.00248 0.001351 0.002315 7.7e-5 -P 8.77303 17.54297 0.00248 0.002315 0.001351 7.7e-5 -P 0.00156 0.00156 14.6376 -0.000232 -0.000232 0.000992 -P 0.00223 14.63583 0.00367 -0.000245 0.000639 -0.000319 -P 14.63583 0.00223 0.00367 0.000639 -0.000245 -0.000319 -P 17.56028 17.56028 2.92803 -0.000174 -0.000174 -0.001482 -P 17.55811 2.92437 0.00028 -0.000249 -0.001161 -0.00028 -P 2.92437 17.55811 0.00028 -0.001161 -0.000249 -0.00028 diff --git a/examples/PACKAGES/pod/InP/XYZ/iP.xyz b/examples/PACKAGES/pod/InP/XYZ/iP.xyz deleted file mode 100644 index c9f03e9a98..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/iP.xyz +++ /dev/null @@ -1,21900 +0,0 @@ -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96287107 stress="-6.86713 0.68848 0.0 0.68848 -6.86713 0.0 0.0 0.0 -5.58001" pbc="T T T" -In 8.78064 8.78064 8.25678 -0.0 0.0 -0.101968 -In 11.7691 11.7691 8.71056 0.007278 0.007278 -0.008047 -In 11.78407 8.79661 11.76428 -0.010648 -0.016104 0.007421 -In 8.79661 11.78407 11.76428 -0.016104 -0.010648 0.007421 -In 11.76892 8.80402 5.74079 -0.003631 0.00783 0.00505 -In 11.67542 5.88586 8.79848 0.011785 -0.011785 -0.023763 -In 8.80402 11.76892 5.74079 0.00783 -0.003631 0.00505 -In 8.76466 5.7772 11.76428 0.016104 0.010648 0.007421 -In 5.88586 11.67542 8.79848 -0.011785 0.011785 -0.023763 -In 5.7772 8.76466 11.76428 0.010648 0.016104 0.007421 -In 8.75725 5.79235 5.74079 -0.00783 0.003631 0.00505 -In 5.79235 8.75725 5.74079 0.003631 -0.00783 0.00505 -In 5.79217 5.79217 8.71056 -0.007278 -0.007278 -0.008047 -In 14.63829 8.7864 8.76226 -0.00178 0.002427 -0.001502 -In 8.7864 14.63829 8.76226 0.002427 -0.00178 -0.001502 -In 8.78064 8.78064 14.61283 -0.0 0.0 0.00167 -In 8.78064 8.78064 2.88161 -0.0 0.0 0.005043 -In 8.77487 2.92298 8.76226 -0.002427 0.00178 -0.001502 -In 2.92298 8.77487 8.76226 0.00178 -0.002427 -0.001502 -In 14.63621 11.71064 11.70069 0.001247 0.000632 -0.004114 -In 11.71064 14.63621 11.70069 0.000632 0.001247 -0.004114 -In 11.72096 11.72096 14.64602 -0.002867 -0.002867 9.7e-5 -In 14.65078 11.71811 5.82643 -0.005073 0.000315 0.003164 -In 11.71811 14.65078 5.82643 0.000315 -0.005073 0.003164 -In 14.62587 5.85526 11.69579 0.00108 0.001746 0.002526 -In 11.70093 5.86035 14.64208 0.005265 -0.005265 0.000419 -In 5.85526 14.62587 11.69579 0.001746 0.00108 0.002526 -In 5.86035 11.70093 14.64208 -0.005265 0.005265 0.000419 -In 14.63146 5.84953 5.85033 -0.002415 3.6e-5 0.000259 -In 11.72689 11.72689 2.88405 -0.002411 -0.002411 0.004492 -In 11.70602 2.93541 11.69579 -0.001746 -0.00108 0.002526 -In 5.84953 14.63146 5.85033 3.6e-5 -0.002415 0.000259 -In 5.84031 5.84031 14.64602 0.002867 0.002867 9.7e-5 -In 2.93541 11.70602 11.69579 -0.00108 -0.001746 0.002526 -In 11.71276 5.84852 2.89252 -0.001568 0.001568 0.004538 -In 11.71175 2.92981 5.85033 -3.6e-5 0.002415 0.000259 -In 5.84852 11.71276 2.89252 0.001568 -0.001568 0.004538 -In 2.92981 11.71175 5.85033 0.002415 -3.6e-5 0.000259 -In 5.85063 2.92507 11.70069 -0.000632 -0.001247 -0.004114 -In 2.92507 5.85063 11.70069 -0.001247 -0.000632 -0.004114 -In 5.83439 5.83439 2.88405 0.002411 0.002411 0.004492 -In 5.84317 2.91049 5.82643 -0.000315 0.005073 0.003164 -In 2.91049 5.84317 5.82643 0.005073 -0.000315 0.003164 -In 14.65699 14.65699 8.77047 -0.002189 -0.002189 -0.008561 -In 14.67346 8.78023 14.6632 0.004344 -0.013592 0.000147 -In 8.78023 14.67346 14.6632 -0.013592 0.004344 0.000147 -In 14.65886 8.78712 2.88949 -0.00307 0.006655 0.001101 -In 14.62323 2.93805 8.76608 0.001465 -0.001465 -0.004069 -In 8.78712 14.65886 2.88949 0.006655 -0.00307 0.001101 -In 8.78105 2.88781 14.6632 0.013592 -0.004344 0.000147 -In 2.93805 14.62323 8.76608 -0.001465 0.001465 -0.004069 -In 2.88781 8.78105 14.6632 -0.004344 0.013592 0.000147 -In 8.77416 2.90241 2.88949 -0.006655 0.00307 0.001101 -In 2.90241 8.77416 2.88949 0.00307 -0.006655 0.001101 -In 2.90428 2.90428 8.77047 0.002189 0.002189 -0.008561 -In 0.00109 11.70808 8.76908 -0.000609 -4.9e-5 -0.0021 -In 0.0 8.78064 11.69474 -0.0 0.0 -0.000974 -In 11.70808 0.00109 8.76908 -4.9e-5 -0.000609 -0.0021 -In 8.78064 0.0 11.69474 -0.0 0.0 -0.000974 -In 11.71564 8.78371 17.53954 -0.001385 -0.000856 0.003792 -In 8.78371 11.71564 17.53954 -0.000856 -0.001385 0.003792 -In 0.0 8.78064 5.83721 -0.0 0.0 0.003043 -In 17.56018 5.8532 8.76908 0.000609 4.9e-5 -0.0021 -In 8.78064 0.0 5.83721 -0.0 0.0 0.003043 -In 5.8532 17.56018 8.76908 4.9e-5 0.000609 -0.0021 -In 8.77756 5.84564 17.53954 0.000856 0.001385 0.003792 -In 5.84564 8.77756 17.53954 0.001385 0.000856 0.003792 -In 14.64097 14.64097 14.61855 -0.000771 -0.000771 0.00127 -In 14.64472 14.64472 2.91365 -0.001457 -0.001457 0.002143 -In 14.63184 2.92944 14.61634 -0.000393 0.000393 0.000877 -In 2.92944 14.63184 14.61634 0.000393 -0.000393 0.000877 -In 14.63699 2.92428 2.91851 0.001454 -0.001454 -0.000948 -In 2.92428 14.63699 2.91851 -0.001454 0.001454 -0.000948 -In 2.92031 2.92031 14.61855 0.000771 0.000771 0.00127 -In 2.91656 2.91656 2.91365 0.001457 0.001457 0.002143 -In 0.00729 14.63565 11.69289 0.000178 -0.00125 -0.001668 -In 0.00462 11.71452 14.61458 0.00133 -0.003328 0.002166 -In 14.63565 0.00729 11.69289 -0.00125 0.000178 -0.001668 -In 14.65092 11.71971 17.54943 -0.002466 -0.002126 0.004248 -In 11.71452 0.00462 14.61458 -0.003328 0.00133 0.002166 -In 11.71971 14.65092 17.54943 -0.002126 -0.002466 0.004248 -In 0.00465 14.63806 5.84402 -0.00212 0.000753 0.000763 -In 14.63806 0.00465 5.84402 0.000753 -0.00212 0.000763 -In 17.55665 5.84675 14.61458 -0.00133 0.003328 0.002166 -In 14.6416 5.84558 17.54928 0.000711 -0.000208 0.000916 -In 0.00849 11.71601 2.91856 -0.003064 0.001029 0.000875 -In 5.84675 17.55665 14.61458 0.003328 -0.00133 0.002166 -In 5.84558 14.6416 17.54928 -0.000208 0.000711 0.000916 -In 11.71601 0.00849 2.91856 0.001029 -0.003064 0.000875 -In 17.55398 2.92562 11.69289 -0.000178 0.00125 -0.001668 -In 11.7157 2.91967 17.54928 0.000208 -0.000711 0.000916 -In 17.55278 5.84527 2.91856 0.003064 -0.001029 0.000875 -In 2.92562 17.55398 11.69289 0.00125 -0.000178 -0.001668 -In 17.55662 2.92321 5.84402 0.00212 -0.000753 0.000763 -In 2.91967 11.7157 17.54928 -0.000711 0.000208 0.000916 -In 5.84527 17.55278 2.91856 -0.001029 0.003064 0.000875 -In 2.92321 17.55662 5.84402 -0.000753 0.00212 0.000763 -In 5.84156 2.91035 17.54943 0.002126 0.002466 0.004248 -In 2.91035 5.84156 17.54943 0.002466 0.002126 0.004248 -In 0.0 0.0 8.76527 -0.0 0.0 -0.005997 -In 0.0 8.78064 0.00158 -0.0 0.0 0.00108 -In 8.78064 0.0 0.00158 -0.0 0.0 0.00108 -In 0.0 0.0 14.61812 -0.0 0.0 0.001209 -In 0.00381 14.63857 17.54593 -0.001038 -0.000717 0.001707 -In 14.63857 0.00381 17.54593 -0.000717 -0.001038 0.001707 -In 0.0 0.0 2.91478 -0.0 0.0 0.000546 -In 17.55746 2.9227 17.54593 0.001038 0.000717 0.001707 -In 2.9227 17.55746 17.54593 0.000717 0.001038 0.001707 -P 8.78064 8.78064 10.63344 -0.0 0.0 0.064223 -P 10.46144 10.46144 10.41056 -0.023301 -0.023301 0.014847 -P 10.32598 7.23529 7.10914 -0.007094 0.007094 0.025316 -P 7.23529 10.32598 7.10914 0.007094 -0.007094 0.025316 -P 7.09983 7.09983 10.41056 0.023301 0.023301 0.014847 -P 13.18529 10.24178 7.2739 -0.001063 0.000487 -0.000774 -P 13.16961 7.33549 10.23208 -0.000621 -0.000389 0.003622 -P 10.24178 13.18529 7.2739 0.000487 -0.001063 -0.000774 -P 10.25314 7.30814 13.16264 -0.006667 0.006667 -0.012638 -P 7.33549 13.16961 10.23208 -0.000389 -0.000621 0.003622 -P 7.30814 10.25314 13.16264 0.006667 -0.006667 -0.012638 -P 10.2546 10.2546 4.32877 -0.000455 -0.000455 -0.000452 -P 10.22578 4.39166 10.23208 0.000389 0.000621 0.003622 -P 4.39166 10.22578 10.23208 0.000621 0.000389 0.003622 -P 7.30668 7.30668 4.32877 0.000455 0.000455 -0.000452 -P 7.3195 4.37599 7.2739 -0.000487 0.001063 -0.000774 -P 4.37599 7.3195 7.2739 0.001063 -0.000487 -0.000774 -P 13.20028 13.20028 10.23112 -0.005383 -0.005383 0.0078 -P 13.23013 10.26242 13.22896 -0.008422 0.010486 -0.008598 -P 10.26242 13.23013 13.22896 0.010486 -0.008422 -0.008598 -P 13.2111 7.30225 4.33204 -0.002363 -0.006362 0.000724 -P 13.14737 4.4139 7.32257 0.004528 -0.004528 -0.003724 -P 7.30225 13.2111 4.33204 -0.006362 -0.002363 0.000724 -P 4.4139 13.14737 7.32257 -0.004528 0.004528 -0.003724 -P 7.29885 4.33115 13.22896 -0.010486 0.008422 -0.008598 -P 4.33115 7.29885 13.22896 0.008422 -0.010486 -0.008598 -P 10.25903 4.35018 4.33204 0.006362 0.002363 0.000724 -P 4.35018 10.25903 4.33204 0.002363 0.006362 0.000724 -P 4.36099 4.36099 10.23112 0.005383 0.005383 0.0078 -P 16.09614 10.24674 10.23159 -0.000385 -0.000914 0.002078 -P 10.24674 16.09614 10.23159 -0.000914 -0.000385 0.002078 -P 10.24452 10.24452 16.08278 -5.3e-5 -5.3e-5 -0.003331 -P 16.09898 7.31839 7.30292 0.001263 -0.001613 0.000161 -P 13.17855 13.17855 4.36986 -0.000176 -0.000176 -0.001605 -P 13.1636 4.39767 13.16516 -0.00106 0.00106 -9.1e-5 -P 7.31839 16.09898 7.30292 -0.001613 0.001263 0.000161 -P 7.31675 7.31675 16.08278 5.3e-5 5.3e-5 -0.003331 -P 4.39767 13.1636 13.16516 0.00106 -0.00106 -9.1e-5 -P 10.24851 7.31276 1.43509 0.000724 -0.000724 -0.003849 -P 7.31276 10.24851 1.43509 -0.000724 0.000724 -0.003849 -P 10.24288 1.4623 7.30292 0.001613 -0.001263 0.000161 -P 7.31454 1.46513 10.23159 0.000914 0.000385 0.002078 -P 1.4623 10.24288 7.30292 -0.001263 0.001613 0.000161 -P 1.46513 7.31454 10.23159 0.000385 0.000914 0.002078 -P 4.38272 4.38272 4.36986 0.000176 0.000176 -0.001605 -P 16.10264 13.17577 7.30501 -0.00099 9.0e-5 0.001783 -P 13.17577 16.10264 7.30501 9.0e-5 -0.00099 0.001783 -P 16.09704 7.31736 13.15754 -0.002571 0.001823 0.001549 -P 13.1855 7.31217 16.09561 -0.001181 0.00335 -0.004672 -P 7.31736 16.09704 13.15754 0.001823 -0.002571 0.001549 -P 7.31217 13.1855 16.09561 0.00335 -0.001181 -0.004672 -P 16.10668 10.24683 4.3701 -0.000884 -0.002272 -0.001884 -P 16.09225 4.39409 10.23153 0.000143 -5.9e-5 0.001502 -P 10.24683 16.10668 4.3701 -0.002272 -0.000884 -0.001884 -P 10.2491 4.37577 16.09561 -0.00335 0.001181 -0.004672 -P 4.39409 16.09225 10.23153 -5.9e-5 0.000143 0.001502 -P 4.37577 10.2491 16.09561 0.001181 -0.00335 -0.004672 -P 13.18428 10.24835 1.43746 0.000157 -0.001396 -0.001719 -P 10.24835 13.18428 1.43746 -0.001396 0.000157 -0.001719 -P 13.16719 1.46903 10.23153 5.9e-5 -0.000143 0.001502 -P 10.24391 1.46423 13.15754 -0.001823 0.002571 0.001549 -P 1.46903 13.16719 10.23153 -0.000143 5.9e-5 0.001502 -P 1.46423 10.24391 13.15754 0.002571 -0.001823 0.001549 -P 7.31292 4.377 1.43746 0.001396 -0.000157 -0.001719 -P 7.31444 1.45459 4.3701 0.002272 0.000884 -0.001884 -P 4.377 7.31292 1.43746 -0.000157 0.001396 -0.001719 -P 4.3855 1.45864 7.30501 -9.0e-5 0.00099 0.001783 -P 1.45459 7.31444 4.3701 0.000884 0.002272 -0.001884 -P 1.45864 4.3855 7.30501 0.00099 -9.0e-5 0.001783 -P 16.1029 13.17848 13.15484 -0.000977 -0.000112 0.001843 -P 13.17848 16.1029 13.15484 -0.000112 -0.000977 0.001843 -P 13.1869 13.1869 16.09779 0.000942 0.000942 -0.001718 -P 16.09279 4.38643 4.38614 -0.000557 0.000635 -0.00173 -P 4.38643 16.09279 4.38614 0.000635 -0.000557 -0.00173 -P 4.37438 4.37438 16.09779 -0.000942 -0.000942 -0.001718 -P 13.18086 4.38041 1.44657 -7.0e-5 7.0e-5 -0.001142 -P 13.17484 1.46848 4.38614 -0.000635 0.000557 -0.00173 -P 4.38041 13.18086 1.44657 7.0e-5 -7.0e-5 -0.001142 -P 1.46848 13.17484 4.38614 0.000557 -0.000635 -0.00173 -P 4.38279 1.45838 13.15484 0.000112 0.000977 0.001843 -P 1.45838 4.38279 13.15484 0.000977 0.000112 0.001843 -P 16.11004 16.11004 10.23732 -0.001552 -0.001552 0.002317 -P 16.12578 10.25653 16.10382 -0.002664 0.002115 -0.002657 -P 10.25653 16.12578 16.10382 0.002115 -0.002664 -0.002657 -P 16.10565 7.3077 1.44683 0.001212 -0.001183 -0.002718 -P 16.09298 1.46829 7.31111 -0.000197 0.000197 0.001981 -P 7.3077 16.10565 1.44683 -0.001183 0.001212 -0.002718 -P 1.46829 16.09298 7.31111 0.000197 -0.000197 0.001981 -P 7.30474 1.4355 16.10382 -0.002115 0.002664 -0.002657 -P 1.4355 7.30474 16.10382 0.002664 -0.002115 -0.002657 -P 10.25358 1.45563 1.44683 0.001183 -0.001212 -0.002718 -P 1.45563 10.25358 1.44683 -0.001212 0.001183 -0.002718 -P 1.45123 1.45123 10.23732 0.001552 0.001552 0.002317 -P 16.10234 16.10234 4.38405 3.1e-5 3.1e-5 -0.00117 -P 16.09787 4.38506 16.08088 0.000387 -0.00064 0.000276 -P 16.1084 13.17964 1.45686 0.000325 0.000353 -0.001432 -P 4.38506 16.09787 16.08088 -0.00064 0.000387 0.000276 -P 13.17964 16.1084 1.45686 0.000353 0.000325 -0.001432 -P 16.0965 1.46478 13.15862 0.000648 -0.000648 0.001078 -P 13.17622 1.46341 16.08088 0.00064 -0.000387 0.000276 -P 1.46478 16.0965 13.15862 -0.000648 0.000648 0.001078 -P 1.46341 13.17622 16.08088 -0.000387 0.00064 0.000276 -P 4.38164 1.45288 1.45686 -0.000353 -0.000325 -0.001432 -P 1.45288 4.38164 1.45686 -0.000325 -0.000353 -0.001432 -P 1.45894 1.45894 4.38405 -3.1e-5 -3.1e-5 -0.00117 -P 16.10135 16.10135 16.08504 -7.7e-5 -7.7e-5 -0.000783 -P 16.0983 1.46298 1.45318 -6.3e-5 6.3e-5 -0.001012 -P 1.46298 16.0983 1.45318 6.3e-5 -6.3e-5 -0.001012 -P 1.45992 1.45992 16.08504 7.7e-5 7.7e-5 -0.000783 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96355686 stress="-6.8576 0.68419 0.0 0.68419 -6.8576 0.0 0.0 0.0 -5.63431" pbc="T T T" -In 8.78064 8.78064 8.25186 -0.0 0.0 0.008242 -In 11.76946 11.76946 8.71017 -0.000459 -0.000459 0.003469 -In 11.78356 8.79583 11.76464 -0.005682 -0.010564 0.004235 -In 8.79583 11.78356 11.76464 -0.010564 -0.005682 0.004235 -In 11.76875 8.8044 5.74103 -0.002074 0.002497 0.003049 -In 11.67599 5.88529 8.79734 0.010944 -0.010944 -0.008817 -In 8.8044 11.76875 5.74103 0.002497 -0.002074 0.003049 -In 8.76544 5.77772 11.76464 0.010564 0.005682 0.004235 -In 5.88529 11.67599 8.79734 -0.010944 0.010944 -0.008817 -In 5.77772 8.76544 11.76464 0.005682 0.010564 0.004235 -In 8.75687 5.79253 5.74103 -0.002497 0.002074 0.003049 -In 5.79253 8.75687 5.74103 0.002074 -0.002497 0.003049 -In 5.79182 5.79182 8.71017 0.000459 0.000459 0.003469 -In 14.63821 8.78652 8.76219 -0.001473 0.000411 0.000883 -In 8.78652 14.63821 8.76219 0.000411 -0.001473 0.000883 -In 8.78064 8.78064 14.61291 -0.0 0.0 0.000918 -In 8.78064 8.78064 2.88185 -0.0 0.0 0.000939 -In 8.77476 2.92307 8.76219 -0.000411 0.001473 0.000883 -In 2.92307 8.77476 8.76219 0.001473 -0.000411 0.000883 -In 14.63627 11.71067 11.70049 0.001428 0.000215 -0.001561 -In 11.71067 14.63627 11.70049 0.000215 0.001428 -0.001561 -In 11.72082 11.72082 14.64602 -0.001249 -0.001249 0.000129 -In 14.65054 11.71812 5.82659 -0.0024 7.2e-5 0.000926 -In 11.71812 14.65054 5.82659 7.2e-5 -0.0024 0.000926 -In 14.62592 5.85534 11.69591 0.000459 0.001267 0.001428 -In 11.70118 5.86009 14.6421 0.000381 -0.000381 -0.002319 -In 5.85534 14.62592 11.69591 0.001267 0.000459 0.001428 -In 5.86009 11.70118 14.6421 -0.000381 0.000381 -0.002319 -In 14.63135 5.84953 5.85034 -2.1e-5 0.00014 -0.000748 -In 11.72677 11.72677 2.88426 -0.001121 -0.001121 0.001442 -In 11.70593 2.93535 11.69591 -0.001267 -0.000459 0.001428 -In 5.84953 14.63135 5.85034 0.00014 -2.1e-5 -0.000748 -In 5.84045 5.84045 14.64602 0.001249 0.001249 0.000129 -In 2.93535 11.70593 11.69591 -0.000459 -0.001267 0.001428 -In 11.71268 5.8486 2.89274 -0.000722 0.000722 0.00107 -In 11.71174 2.92993 5.85034 -0.00014 2.1e-5 -0.000748 -In 5.8486 11.71268 2.89274 0.000722 -0.000722 0.00107 -In 2.92993 11.71174 5.85034 2.1e-5 -0.00014 -0.000748 -In 5.8506 2.92501 11.70049 -0.000215 -0.001428 -0.001561 -In 2.92501 5.8506 11.70049 -0.001428 -0.000215 -0.001561 -In 5.8345 5.8345 2.88426 0.001121 0.001121 0.001442 -In 5.84315 2.91074 5.82659 -7.2e-5 0.0024 0.000926 -In 2.91074 5.84315 5.82659 0.0024 -7.2e-5 0.000926 -In 14.65689 14.65689 8.77006 -0.002898 -0.002898 -0.002493 -In 14.67367 8.77957 14.66321 -0.000899 -0.003418 -0.003325 -In 8.77957 14.67367 14.66321 -0.003418 -0.000899 -0.003325 -In 14.65872 8.78744 2.88954 -0.002003 0.002073 0.000254 -In 14.6233 2.93798 8.76588 0.001687 -0.001687 0.000256 -In 8.78744 14.65872 2.88954 0.002073 -0.002003 0.000254 -In 8.7817 2.8876 14.66321 0.003418 0.000899 -0.003325 -In 2.93798 14.6233 8.76588 -0.001687 0.001687 0.000256 -In 2.8876 8.7817 14.66321 0.000899 0.003418 -0.003325 -In 8.77384 2.90256 2.88954 -0.002073 0.002003 0.000254 -In 2.90256 8.77384 2.88954 0.002003 -0.002073 0.000254 -In 2.90439 2.90439 8.77006 0.002898 0.002898 -0.002493 -In 0.00106 11.70807 8.76898 -0.000562 -2.8e-5 0.000262 -In -0.0 8.78064 11.69469 -0.0 0.0 0.000295 -In 11.70807 0.00106 8.76898 -2.8e-5 -0.000562 0.000262 -In 8.78064 0.0 11.69469 -0.0 0.0 0.000295 -In 11.71557 8.78367 17.53972 -0.001083 -0.00017 0.000322 -In 8.78367 11.71557 17.53972 -0.00017 -0.001083 0.000322 -In -0.0 8.78064 5.83735 -0.0 0.0 0.001621 -In 17.56021 5.8532 8.76898 0.000562 2.8e-5 0.000262 -In 8.78064 0.0 5.83735 -0.0 0.0 0.001621 -In 5.8532 17.56021 8.76898 2.8e-5 0.000562 0.000262 -In 8.7776 5.8457 17.53972 0.00017 0.001083 0.000322 -In 5.8457 8.7776 17.53972 0.001083 0.00017 0.000322 -In 14.64093 14.64093 14.61861 -0.000486 -0.000486 0.000891 -In 14.64465 14.64465 2.91375 -0.000792 -0.000792 0.000228 -In 14.63182 2.92946 14.61639 -0.000192 0.000192 0.000356 -In 2.92946 14.63182 14.61639 0.000192 -0.000192 0.000356 -In 14.63706 2.92421 2.91846 0.000826 -0.000826 -0.001468 -In 2.92421 14.63706 2.91846 -0.000826 0.000826 -0.001468 -In 2.92034 2.92034 14.61861 0.000486 0.000486 0.000891 -In 2.91663 2.91663 2.91375 0.000792 0.000792 0.000228 -In 0.0073 14.63559 11.69281 -0.00028 -0.000843 -3.5e-5 -In 0.00469 11.71436 14.61468 0.000722 -0.002003 0.001298 -In 14.63559 0.0073 11.69281 -0.000843 -0.00028 -3.5e-5 -In 14.65081 11.71961 17.54964 -0.00183 -0.000541 0.001307 -In 11.71436 0.00469 14.61468 -0.002003 0.000722 0.001298 -In 11.71961 14.65081 17.54964 -0.000541 -0.00183 0.001307 -In 0.00455 14.6381 5.84406 -0.001194 0.000118 -4.0e-5 -In 14.6381 0.00455 5.84406 0.000118 -0.001194 -4.0e-5 -In 17.55659 5.84692 14.61468 -0.000722 0.002003 0.001298 -In 14.64164 5.84557 17.54932 -0.000335 0.000569 -0.000733 -In 0.00834 11.71606 2.91861 -0.00197 0.000322 -0.000105 -In 5.84692 17.55659 14.61468 0.002003 -0.000722 0.001298 -In 5.84557 14.64164 17.54932 0.000569 -0.000335 -0.000733 -In 11.71606 0.00834 2.91861 0.000322 -0.00197 -0.000105 -In 17.55397 2.92568 11.69281 0.00028 0.000843 -3.5e-5 -In 11.71571 2.91964 17.54932 -0.000569 0.000335 -0.000733 -In 17.55293 5.84522 2.91861 0.00197 -0.000322 -0.000105 -In 2.92568 17.55397 11.69281 0.000843 0.00028 -3.5e-5 -In 17.55672 2.92318 5.84406 0.001194 -0.000118 -4.0e-5 -In 2.91964 11.71571 17.54932 0.000335 -0.000569 -0.000733 -In 5.84522 17.55293 2.91861 -0.000322 0.00197 -0.000105 -In 2.92318 17.55672 5.84406 -0.000118 0.001194 -4.0e-5 -In 5.84167 2.91047 17.54964 0.000541 0.00183 0.001307 -In 2.91047 5.84167 17.54964 0.00183 0.000541 0.001307 -In -0.0 0.0 8.76498 -0.0 0.0 -0.001043 -In -0.0 8.78064 0.00163 -0.0 0.0 -0.001433 -In 8.78064 0.0 0.00163 -0.0 0.0 -0.001433 -In -0.0 0.0 14.61817 -0.0 0.0 0.000927 -In 0.00376 14.63854 17.54602 -0.000842 -0.000108 0.000297 -In 14.63854 0.00376 17.54602 -0.000108 -0.000842 0.000297 -In -0.0 0.0 2.91481 -0.0 0.0 -0.000657 -In 17.55751 2.92274 17.54602 0.000842 0.000108 0.000297 -In 2.92274 17.55751 17.54602 0.000108 0.000842 0.000297 -P 8.78064 8.78064 10.63654 -0.0 0.0 -0.020846 -P 10.46032 10.46032 10.41128 -0.014202 -0.014202 0.000589 -P 10.32564 7.23564 7.11036 0.005114 -0.005114 0.00577 -P 7.23564 10.32564 7.11036 -0.005114 0.005114 0.00577 -P 7.10096 7.10096 10.41128 0.014202 0.014202 0.000589 -P 13.18523 10.2418 7.27386 -0.000782 0.000267 -0.000174 -P 13.16958 7.33547 10.23226 -0.001721 -0.002666 -0.000905 -P 10.2418 13.18523 7.27386 0.000267 -0.000782 -0.000174 -P 10.25281 7.30846 13.16203 -0.001508 0.001508 0.000922 -P 7.33547 13.16958 10.23226 -0.002666 -0.001721 -0.000905 -P 7.30846 10.25281 13.16203 0.001508 -0.001508 0.000922 -P 10.25457 10.25457 4.32875 -0.001238 -0.001238 0.000912 -P 10.2258 4.39169 10.23226 0.002666 0.001721 -0.000905 -P 4.39169 10.2258 10.23226 0.001721 0.002666 -0.000905 -P 7.3067 7.3067 4.32875 0.001238 0.001238 0.000912 -P 7.31947 4.37604 7.27386 -0.000267 0.000782 -0.000174 -P 4.37604 7.31947 7.27386 0.000782 -0.000267 -0.000174 -P 13.20002 13.20002 10.2315 -0.00236 -0.00236 0.002083 -P 13.22972 10.26293 13.22855 -0.003184 0.001508 -0.004332 -P 10.26293 13.22972 13.22855 0.001508 -0.003184 -0.004332 -P 13.21098 7.30194 4.33208 -0.003312 -0.000625 0.002766 -P 13.14759 4.41368 7.32239 0.005336 -0.005336 -0.006394 -P 7.30194 13.21098 4.33208 -0.000625 -0.003312 0.002766 -P 4.41368 13.14759 7.32239 -0.005336 0.005336 -0.006394 -P 7.29834 4.33156 13.22855 -0.001508 0.003184 -0.004332 -P 4.33156 7.29834 13.22855 0.003184 -0.001508 -0.004332 -P 10.25933 4.35029 4.33208 0.000625 0.003312 0.002766 -P 4.35029 10.25933 4.33208 0.003312 0.000625 0.002766 -P 4.36125 4.36125 10.2315 0.00236 0.00236 0.002083 -P 16.09612 10.24669 10.2317 0.000317 -0.000326 -0.000213 -P 10.24669 16.09612 10.2317 -0.000326 0.000317 -0.000213 -P 10.24452 10.24452 16.08262 -0.000538 -0.000538 -0.000145 -P 16.09904 7.31832 7.30293 -0.000341 -0.000878 -5.8e-5 -P 13.17854 13.17854 4.36979 -0.000882 -0.000882 -0.000385 -P 13.16355 4.39772 13.16516 0.0005 -0.0005 -0.000555 -P 7.31832 16.09904 7.30293 -0.000878 -0.000341 -5.8e-5 -P 7.31676 7.31676 16.08262 0.000538 0.000538 -0.000145 -P 4.39772 13.16355 13.16516 -0.0005 0.0005 -0.000555 -P 10.24855 7.31273 1.4349 3.7e-5 -3.7e-5 0.000194 -P 7.31273 10.24855 1.4349 -3.7e-5 3.7e-5 0.000194 -P 10.24296 1.46224 7.30293 0.000878 0.000341 -5.8e-5 -P 7.31458 1.46515 10.2317 0.000326 -0.000317 -0.000213 -P 1.46224 10.24296 7.30293 0.000341 0.000878 -5.8e-5 -P 1.46515 7.31458 10.2317 -0.000317 0.000326 -0.000213 -P 4.38273 4.38273 4.36979 0.000882 0.000882 -0.000385 -P 16.10259 13.17578 7.3051 -0.000813 -0.00098 -0.000198 -P 13.17578 16.10259 7.3051 -0.00098 -0.000813 -0.000198 -P 16.09692 7.31745 13.15762 0.00059 3.0e-6 -0.000446 -P 13.18544 7.31234 16.09538 -0.001277 0.000669 -0.000837 -P 7.31745 16.09692 13.15762 3.0e-6 0.00059 -0.000446 -P 7.31234 13.18544 16.09538 0.000669 -0.001277 -0.000837 -P 16.10664 10.24672 4.37 -0.00131 -0.00046 0.000966 -P 16.09225 4.39408 10.2316 -0.000515 0.000459 -0.000105 -P 10.24672 16.10664 4.37 -0.00046 -0.00131 0.000966 -P 10.24894 4.37583 16.09538 -0.000669 0.001277 -0.000837 -P 4.39408 16.09225 10.2316 0.000459 -0.000515 -0.000105 -P 4.37583 10.24894 16.09538 0.001277 -0.000669 -0.000837 -P 13.18428 10.24829 1.43738 -0.002244 -0.000459 0.000352 -P 10.24829 13.18428 1.43738 -0.000459 -0.002244 0.000352 -P 13.16719 1.46902 10.2316 -0.000459 0.000515 -0.000105 -P 10.24382 1.46436 13.15762 -3.0e-6 -0.00059 -0.000446 -P 1.46902 13.16719 10.2316 0.000515 -0.000459 -0.000105 -P 1.46436 10.24382 13.15762 -0.00059 -3.0e-6 -0.000446 -P 7.31299 4.37699 1.43738 0.000459 0.002244 0.000352 -P 7.31455 1.45463 4.37 0.00046 0.00131 0.000966 -P 4.37699 7.31299 1.43738 0.002244 0.000459 0.000352 -P 4.3855 1.45868 7.3051 0.00098 0.000813 -0.000198 -P 1.45463 7.31455 4.37 0.00131 0.00046 0.000966 -P 1.45868 4.3855 7.3051 0.000813 0.00098 -0.000198 -P 16.10285 13.17848 13.15493 4.9e-5 -0.000762 0.000926 -P 13.17848 16.10285 13.15493 -0.000762 4.9e-5 0.000926 -P 13.18694 13.18694 16.09771 -0.000511 -0.000511 0.000493 -P 16.09277 4.38646 4.38606 -3.1e-5 0.0002 -0.000197 -P 4.38646 16.09277 4.38606 0.0002 -3.1e-5 -0.000197 -P 4.37433 4.37433 16.09771 0.000511 0.000511 0.000493 -P 13.18086 4.38042 1.44652 -0.000682 0.000682 0.000355 -P 13.17481 1.46851 4.38606 -0.0002 3.1e-5 -0.000197 -P 4.38042 13.18086 1.44652 0.000682 -0.000682 0.000355 -P 1.46851 13.17481 4.38606 3.1e-5 -0.0002 -0.000197 -P 4.3828 1.45843 13.15493 0.000762 -4.9e-5 0.000926 -P 1.45843 4.3828 13.15493 -4.9e-5 0.000762 0.000926 -P 16.10997 16.10997 10.23744 -0.001591 -0.001591 -0.001076 -P 16.12565 10.25664 16.10369 -0.002675 -0.00037 -0.001003 -P 10.25664 16.12565 16.10369 -0.00037 -0.002675 -0.001003 -P 16.10571 7.30764 1.4467 -0.000122 4.6e-5 0.000576 -P 16.09297 1.4683 7.31121 -8.5e-5 8.5e-5 -0.000514 -P 7.30764 16.10571 1.4467 4.6e-5 -0.000122 0.000576 -P 1.4683 16.09297 7.31121 8.5e-5 -8.5e-5 -0.000514 -P 7.30464 1.43563 16.10369 0.00037 0.002675 -0.001003 -P 1.43563 7.30464 16.10369 0.002675 0.00037 -0.001003 -P 10.25363 1.45557 1.4467 -4.6e-5 0.000122 0.000576 -P 1.45557 10.25363 1.4467 0.000122 -4.6e-5 0.000576 -P 1.45131 1.45131 10.23744 0.001591 0.001591 -0.001076 -P 16.10234 16.10234 4.38399 -0.000168 -0.000168 -0.000476 -P 16.09788 4.38503 16.08089 0.000315 -0.000332 0.000479 -P 16.10841 13.17965 1.4568 -0.000833 0.000156 7.4e-5 -P 4.38503 16.09788 16.08089 -0.000332 0.000315 0.000479 -P 13.17965 16.10841 1.4568 0.000156 -0.000833 7.4e-5 -P 16.09653 1.46475 13.15867 0.000199 -0.000199 0.000193 -P 13.17625 1.46339 16.08089 0.000332 -0.000315 0.000479 -P 1.46475 16.09653 13.15867 -0.000199 0.000199 0.000193 -P 1.46339 13.17625 16.08089 -0.000315 0.000332 0.000479 -P 4.38162 1.45286 1.4568 -0.000156 0.000833 7.4e-5 -P 1.45286 4.38162 1.4568 0.000833 -0.000156 7.4e-5 -P 1.45893 1.45893 4.38399 0.000168 0.000168 -0.000476 -P 16.10135 16.10135 16.08501 -0.000171 -0.000171 0.00026 -P 16.0983 1.46298 1.45313 0.000402 -0.000402 -0.000467 -P 1.46298 16.0983 1.45313 -0.000402 0.000402 -0.000467 -P 1.45993 1.45993 16.08501 0.000171 0.000171 0.00026 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96355417 stress="-6.85589 0.68329 0.0 0.68329 -6.85589 0.0 0.0 0.0 -5.63911" pbc="T T T" -In 8.78064 8.78064 8.25132 -0.0 0.0 0.020362 -In 11.76949 11.76949 8.71013 -0.00154 -0.00154 0.004984 -In 11.7835 8.79575 11.76468 -0.005011 -0.009633 0.003731 -In 8.79575 11.7835 11.76468 -0.009633 -0.005011 0.003731 -In 11.76873 8.80444 5.74106 -0.001822 0.001417 0.002558 -In 11.67605 5.88523 8.79721 0.010702 -0.010702 -0.006907 -In 8.80444 11.76873 5.74106 0.001417 -0.001822 0.002558 -In 8.76553 5.77778 11.76468 0.009633 0.005011 0.003731 -In 5.88523 11.67605 8.79721 -0.010702 0.010702 -0.006907 -In 5.77778 8.76553 11.76468 0.005011 0.009633 0.003731 -In 8.75683 5.79254 5.74106 -0.001417 0.001822 0.002558 -In 5.79254 8.75683 5.74106 0.001822 -0.001417 0.002558 -In 5.79178 5.79178 8.71013 0.00154 0.00154 0.004984 -In 14.6382 8.78653 8.76218 -0.001344 9.3e-5 0.001243 -In 8.78653 14.6382 8.76218 9.3e-5 -0.001344 0.001243 -In 8.78064 8.78064 14.61292 -0.0 0.0 0.000659 -In 8.78064 8.78064 2.88188 -0.0 0.0 0.000125 -In 8.77474 2.92308 8.76218 -9.3e-5 0.001344 0.001243 -In 2.92308 8.77474 8.76218 0.001344 -9.3e-5 0.001243 -In 14.63628 11.71067 11.70046 0.001385 0.000147 -0.000991 -In 11.71067 14.63628 11.70046 0.000147 0.001385 -0.000991 -In 11.72081 11.72081 14.64602 -0.000885 -0.000885 0.000144 -In 14.65051 11.71812 5.8266 -0.001909 4.2e-5 0.000565 -In 11.71812 14.65051 5.8266 4.2e-5 -0.001909 0.000565 -In 14.62593 5.85535 11.69592 0.000289 0.001085 0.001154 -In 11.70121 5.86007 14.6421 -0.000296 0.000296 -0.002615 -In 5.85535 14.62593 11.69592 0.001085 0.000289 0.001154 -In 5.86007 11.70121 14.6421 0.000296 -0.000296 -0.002615 -In 14.63133 5.84953 5.85034 0.000416 0.000131 -0.000878 -In 11.72676 11.72676 2.88429 -0.000815 -0.000815 0.000815 -In 11.70592 2.93535 11.69592 -0.001085 -0.000289 0.001154 -In 5.84953 14.63133 5.85034 0.000131 0.000416 -0.000878 -In 5.84047 5.84047 14.64602 0.000885 0.000885 0.000144 -In 2.93535 11.70592 11.69592 -0.000289 -0.001085 0.001154 -In 11.71267 5.8486 2.89276 -0.000586 0.000586 0.000619 -In 11.71174 2.92994 5.85034 -0.000131 -0.000416 -0.000878 -In 5.8486 11.71267 2.89276 0.000586 -0.000586 0.000619 -In 2.92994 11.71174 5.85034 -0.000416 -0.000131 -0.000878 -In 5.8506 2.925 11.70046 -0.000147 -0.001385 -0.000991 -In 2.925 5.8506 11.70046 -0.001385 -0.000147 -0.000991 -In 5.83451 5.83451 2.88429 0.000815 0.000815 0.000815 -In 5.84315 2.91077 5.8266 -4.2e-5 0.001909 0.000565 -In 2.91077 5.84315 5.8266 0.001909 -4.2e-5 0.000565 -In 14.65687 14.65687 8.77001 -0.002909 -0.002909 -0.001581 -In 14.6737 8.7795 14.66321 -0.001537 -0.002071 -0.003672 -In 8.7795 14.6737 14.66321 -0.002071 -0.001537 -0.003672 -In 14.6587 8.78747 2.88955 -0.001833 0.001471 0.00016 -In 14.6233 2.93797 8.76586 0.001689 -0.001689 0.000805 -In 8.78747 14.6587 2.88955 0.001471 -0.001833 0.00016 -In 8.78178 2.88758 14.66321 0.002071 0.001537 -0.003672 -In 2.93797 14.6233 8.76586 -0.001689 0.001689 0.000805 -In 2.88758 8.78178 14.66321 0.001537 0.002071 -0.003672 -In 8.7738 2.90258 2.88955 -0.001471 0.001833 0.00016 -In 2.90258 8.7738 2.88955 0.001833 -0.001471 0.00016 -In 2.9044 2.9044 8.77001 0.002909 0.002909 -0.001581 -In 0.00106 11.70807 8.76897 -0.00054 -1.7e-5 0.000621 -In -0.0 8.78064 11.69469 -0.0 0.0 0.000474 -In 11.70807 0.00106 8.76897 -1.7e-5 -0.00054 0.000621 -In 8.78064 0.0 11.69469 -0.0 0.0 0.000474 -In 11.71556 8.78367 17.53974 -0.001009 -7.3e-5 -0.000136 -In 8.78367 11.71556 17.53974 -7.3e-5 -0.001009 -0.000136 -In -0.0 8.78064 5.83737 -0.0 0.0 0.001254 -In 17.56022 5.8532 8.76897 0.00054 1.7e-5 0.000621 -In 8.78064 0.0 5.83737 -0.0 0.0 0.001254 -In 5.8532 17.56022 8.76897 1.7e-5 0.00054 0.000621 -In 8.77761 5.84571 17.53974 7.3e-5 0.001009 -0.000136 -In 5.84571 8.77761 17.53974 0.001009 7.3e-5 -0.000136 -In 14.64093 14.64093 14.61861 -0.000369 -0.000369 0.000719 -In 14.64464 14.64464 2.91376 -0.000628 -0.000628 -8.0e-5 -In 14.63182 2.92946 14.61639 -0.000139 0.000139 0.000216 -In 2.92946 14.63182 14.61639 0.000139 -0.000139 0.000216 -In 14.63707 2.9242 2.91846 0.000748 -0.000748 -0.001498 -In 2.9242 14.63707 2.91846 -0.000748 0.000748 -0.001498 -In 2.92035 2.92035 14.61861 0.000369 0.000369 0.000719 -In 2.91663 2.91663 2.91376 0.000628 0.000628 -8.0e-5 -In 0.0073 14.63558 11.6928 -0.000339 -0.000718 0.000285 -In 0.00469 11.71434 14.6147 0.000611 -0.001704 0.001137 -In 14.63558 0.0073 11.6928 -0.000718 -0.000339 0.000285 -In 14.65079 11.7196 17.54966 -0.001685 -0.000312 0.000897 -In 11.71434 0.00469 14.6147 -0.001704 0.000611 0.001137 -In 11.7196 14.65079 17.54966 -0.000312 -0.001685 0.000897 -In 0.00454 14.6381 5.84406 -0.000911 -5.0e-6 -0.000178 -In 14.6381 0.00454 5.84406 -5.0e-6 -0.000911 -0.000178 -In 17.55658 5.84693 14.6147 -0.000611 0.001704 0.001137 -In 14.64164 5.84557 17.54933 -0.000452 0.00065 -0.000934 -In 0.00833 11.71606 2.91861 -0.001867 0.000244 -0.000188 -In 5.84693 17.55658 14.6147 0.001704 -0.000611 0.001137 -In 5.84557 14.64164 17.54933 0.00065 -0.000452 -0.000934 -In 11.71606 0.00833 2.91861 0.000244 -0.001867 -0.000188 -In 17.55397 2.92569 11.6928 0.000339 0.000718 0.000285 -In 11.71571 2.91963 17.54933 -0.00065 0.000452 -0.000934 -In 17.55295 5.84521 2.91861 0.001867 -0.000244 -0.000188 -In 2.92569 17.55397 11.6928 0.000718 0.000339 0.000285 -In 17.55674 2.92317 5.84406 0.000911 5.0e-6 -0.000178 -In 2.91963 11.71571 17.54933 0.000452 -0.00065 -0.000934 -In 5.84521 17.55295 2.91861 -0.000244 0.001867 -0.000188 -In 2.92317 17.55674 5.84406 5.0e-6 0.000911 -0.000178 -In 5.84168 2.91048 17.54966 0.000312 0.001685 0.000897 -In 2.91048 5.84168 17.54966 0.001685 0.000312 0.000897 -In -0.0 0.0 8.76495 -0.0 0.0 -0.000314 -In -0.0 8.78064 0.00163 -0.0 0.0 -0.001751 -In 8.78064 0.0 0.00163 -0.0 0.0 -0.001751 -In -0.0 0.0 14.61818 -0.0 0.0 0.000788 -In 0.00376 14.63853 17.54602 -0.000766 -1.0e-5 8.4e-5 -In 14.63853 0.00376 17.54602 -1.0e-5 -0.000766 8.4e-5 -In -0.0 0.0 2.91481 -0.0 0.0 -0.000806 -In 17.55752 2.92274 17.54602 0.000766 1.0e-5 8.4e-5 -In 2.92274 17.55752 17.54602 1.0e-5 0.000766 8.4e-5 -P 8.78064 8.78064 10.63688 -0.0 0.0 -0.029979 -P 10.46019 10.46019 10.41136 -0.013126 -0.013126 -0.000945 -P 10.3256 7.23567 7.11049 0.006429 -0.006429 0.003606 -P 7.23567 10.3256 7.11049 -0.006429 0.006429 0.003606 -P 7.10108 7.10108 10.41136 0.013126 0.013126 -0.000945 -P 13.18523 10.2418 7.27386 -0.000757 0.000277 -8.8e-5 -P 13.16958 7.33547 10.23228 -0.001839 -0.002915 -0.001376 -P 10.2418 13.18523 7.27386 0.000277 -0.000757 -8.8e-5 -P 10.25278 7.3085 13.16197 -0.000969 0.000969 0.002337 -P 7.33547 13.16958 10.23228 -0.002915 -0.001839 -0.001376 -P 7.3085 10.25278 13.16197 0.000969 -0.000969 0.002337 -P 10.25457 10.25457 4.32875 -0.001314 -0.001314 0.0011 -P 10.2258 4.3917 10.23228 0.002915 0.001839 -0.001376 -P 4.3917 10.2258 10.23228 0.001839 0.002915 -0.001376 -P 7.3067 7.3067 4.32875 0.001314 0.001314 0.0011 -P 7.31947 4.37605 7.27386 -0.000277 0.000757 -8.8e-5 -P 4.37605 7.31947 7.27386 0.000757 -0.000277 -8.8e-5 -P 13.2 13.2 10.23154 -0.002025 -0.002025 0.001435 -P 13.22967 10.26299 13.2285 -0.002627 0.0005 -0.003834 -P 10.26299 13.22967 13.2285 0.0005 -0.002627 -0.003834 -P 13.21097 7.30191 4.33208 -0.003427 -2.3e-5 0.003012 -P 13.14762 4.41366 7.32237 0.005396 -0.005396 -0.006658 -P 7.30191 13.21097 4.33208 -2.3e-5 -0.003427 0.003012 -P 4.41366 13.14762 7.32237 -0.005396 0.005396 -0.006658 -P 7.29829 4.3316 13.2285 -0.0005 0.002627 -0.003834 -P 4.3316 7.29829 13.2285 0.002627 -0.0005 -0.003834 -P 10.25937 4.35031 4.33208 2.3e-5 0.003427 0.003012 -P 4.35031 10.25937 4.33208 0.003427 2.3e-5 0.003012 -P 4.36128 4.36128 10.23154 0.002025 0.002025 0.001435 -P 16.09612 10.24669 10.23171 0.000388 -0.000254 -0.000444 -P 10.24669 16.09612 10.23171 -0.000254 0.000388 -0.000444 -P 10.24452 10.24452 16.0826 -0.000588 -0.000588 0.000209 -P 16.09905 7.31831 7.30293 -0.000507 -0.000795 -6.2e-5 -P 13.17854 13.17854 4.36978 -0.000963 -0.000963 -0.000213 -P 13.16355 4.39773 13.16516 0.00066 -0.00066 -0.000565 -P 7.31831 16.09905 7.30293 -0.000795 -0.000507 -6.2e-5 -P 7.31676 7.31676 16.0826 0.000588 0.000588 0.000209 -P 4.39773 13.16355 13.16516 -0.00066 0.00066 -0.000565 -P 10.24855 7.31272 1.43488 -3.5e-5 3.5e-5 0.000648 -P 7.31272 10.24855 1.43488 3.5e-5 -3.5e-5 0.000648 -P 10.24297 1.46223 7.30293 0.000795 0.000507 -6.2e-5 -P 7.31459 1.46515 10.23171 0.000254 -0.000388 -0.000444 -P 1.46223 10.24297 7.30293 0.000507 0.000795 -6.2e-5 -P 1.46515 7.31459 10.23171 -0.000388 0.000254 -0.000444 -P 4.38273 4.38273 4.36978 0.000963 0.000963 -0.000213 -P 16.10259 13.17578 7.30511 -0.00081 -0.001088 -0.00039 -P 13.17578 16.10259 7.30511 -0.001088 -0.00081 -0.00039 -P 16.0969 7.31746 13.15763 0.000916 -0.000198 -0.000622 -P 13.18544 7.31235 16.09536 -0.001273 0.000366 -0.00042 -P 7.31746 16.0969 13.15763 -0.000198 0.000916 -0.000622 -P 7.31235 13.18544 16.09536 0.000366 -0.001273 -0.00042 -P 16.10664 10.24671 4.36999 -0.001375 -0.000262 0.001281 -P 16.09225 4.39408 10.23161 -0.000573 0.000512 -0.000257 -P 10.24671 16.10664 4.36999 -0.000262 -0.001375 0.001281 -P 10.24892 4.37584 16.09536 -0.000366 0.001273 -0.00042 -P 4.39408 16.09225 10.23161 0.000512 -0.000573 -0.000257 -P 4.37584 10.24892 16.09536 0.001273 -0.000366 -0.00042 -P 13.18429 10.24828 1.43737 -0.002495 -0.000359 0.000603 -P 10.24828 13.18429 1.43737 -0.000359 -0.002495 0.000603 -P 13.16719 1.46902 10.23161 -0.000512 0.000573 -0.000257 -P 10.24381 1.46437 13.15763 0.000198 -0.000916 -0.000622 -P 1.46902 13.16719 10.23161 0.000573 -0.000512 -0.000257 -P 1.46437 10.24381 13.15763 -0.000916 0.000198 -0.000622 -P 7.313 4.37699 1.43737 0.000359 0.002495 0.000603 -P 7.31456 1.45464 4.36999 0.000262 0.001375 0.001281 -P 4.37699 7.313 1.43737 0.002495 0.000359 0.000603 -P 4.3855 1.45869 7.30511 0.001088 0.00081 -0.00039 -P 1.45464 7.31456 4.36999 0.001375 0.000262 0.001281 -P 1.45869 4.3855 7.30511 0.00081 0.001088 -0.00039 -P 16.10284 13.17848 13.15494 0.000159 -0.000832 0.000828 -P 13.17848 16.10284 13.15494 -0.000832 0.000159 0.000828 -P 13.18695 13.18695 16.0977 -0.000671 -0.000671 0.000762 -P 16.09276 4.38647 4.38605 2.9e-5 0.000146 -1.3e-5 -P 4.38647 16.09276 4.38605 0.000146 2.9e-5 -1.3e-5 -P 4.37433 4.37433 16.0977 0.000671 0.000671 0.000762 -P 13.18086 4.38042 1.44651 -0.000741 0.000741 0.000526 -P 13.17481 1.46851 4.38605 -0.000146 -2.9e-5 -1.3e-5 -P 4.38042 13.18086 1.44651 0.000741 -0.000741 0.000526 -P 1.46851 13.17481 4.38605 -2.9e-5 -0.000146 -1.3e-5 -P 4.3828 1.45843 13.15494 0.000832 -0.000159 0.000828 -P 1.45843 4.3828 13.15494 -0.000159 0.000832 0.000828 -P 16.10996 16.10996 10.23745 -0.001593 -0.001593 -0.001431 -P 16.12563 10.25665 16.10368 -0.00265 -0.00066 -0.000799 -P 10.25665 16.12563 16.10368 -0.00066 -0.00265 -0.000799 -P 16.10571 7.30763 1.44668 -0.000261 0.000178 0.000929 -P 16.09297 1.4683 7.31122 -6.8e-5 6.8e-5 -0.000763 -P 7.30763 16.10571 1.44668 0.000178 -0.000261 0.000929 -P 1.4683 16.09297 7.31122 6.8e-5 -6.8e-5 -0.000763 -P 7.30463 1.43564 16.10368 0.00066 0.00265 -0.000799 -P 1.43564 7.30463 16.10368 0.00265 0.00066 -0.000799 -P 10.25364 1.45556 1.44668 -0.000178 0.000261 0.000929 -P 1.45556 10.25364 1.44668 0.000261 -0.000178 0.000929 -P 1.45132 1.45132 10.23745 0.001593 0.001593 -0.001431 -P 16.10234 16.10234 4.38399 -0.000191 -0.000191 -0.000367 -P 16.09789 4.38502 16.08089 0.000301 -0.000288 0.000518 -P 16.10841 13.17966 1.45679 -0.000958 0.000132 0.000262 -P 4.38502 16.09789 16.08089 -0.000288 0.000301 0.000518 -P 13.17966 16.10841 1.45679 0.000132 -0.000958 0.000262 -P 16.09653 1.46474 13.15868 0.000145 -0.000145 0.000118 -P 13.17625 1.46339 16.08089 0.000288 -0.000301 0.000518 -P 1.46474 16.09653 13.15868 -0.000145 0.000145 0.000118 -P 1.46339 13.17625 16.08089 -0.000301 0.000288 0.000518 -P 4.38162 1.45286 1.45679 -0.000132 0.000958 0.000262 -P 1.45286 4.38162 1.45679 0.000958 -0.000132 0.000262 -P 1.45893 1.45893 4.38399 0.000191 0.000191 -0.000367 -P 16.10135 16.10135 16.085 -0.000183 -0.000183 0.000395 -P 16.0983 1.46298 1.45313 0.000451 -0.000451 -0.000385 -P 1.46298 16.0983 1.45313 -0.000451 0.000451 -0.000385 -P 1.45993 1.45993 16.085 0.000183 0.000183 0.000395 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96372747 stress="-6.85469 0.68913 0.0 0.68913 -6.85469 0.0 0.0 0.0 -5.63267" pbc="T T T" -In 8.78064 8.78064 8.25151 0.0 0.0 0.007251 -In 11.76948 11.76948 8.71031 -0.004407 -0.004407 0.007585 -In 11.78317 8.79515 11.76492 -0.003053 -0.006472 0.001913 -In 8.79515 11.78317 11.76492 -0.006472 -0.003053 0.001913 -In 11.76861 8.80457 5.74123 -0.002398 -0.000376 0.003021 -In 11.67667 5.88461 8.79668 0.009963 -0.009963 -0.003901 -In 8.80457 11.76861 5.74123 -0.000376 -0.002398 0.003021 -In 8.76613 5.77811 11.76492 0.006472 0.003053 0.001913 -In 5.88461 11.67667 8.79668 -0.009963 0.009963 -0.003901 -In 5.77811 8.76613 11.76492 0.003053 0.006472 0.001913 -In 8.7567 5.79266 5.74123 0.000376 0.002398 0.003021 -In 5.79266 8.7567 5.74123 0.002398 0.000376 0.003021 -In 5.7918 5.7918 8.71031 0.004407 0.004407 0.007585 -In 14.63812 8.78656 8.76223 -0.00148 -0.000464 0.00128 -In 8.78656 14.63812 8.76223 -0.000464 -0.00148 0.00128 -In 8.78064 8.78064 14.61297 0.0 0.0 0.001457 -In 8.78064 8.78064 2.88193 0.0 0.0 -0.000457 -In 8.77472 2.92316 8.76223 0.000464 0.00148 0.00128 -In 2.92316 8.77472 8.76223 0.00148 0.000464 0.00128 -In 14.63635 11.71069 11.70038 0.001347 -1.9e-5 -0.000472 -In 11.71069 14.63635 11.70038 -1.9e-5 0.001347 -0.000472 -In 11.72074 11.72074 14.64603 -0.000488 -0.000488 -0.00023 -In 14.65038 11.71813 5.82666 -0.001468 -0.000215 0.000176 -In 11.71813 14.65038 5.82666 -0.000215 -0.001468 0.000176 -In 14.62595 5.85542 11.696 0.000143 0.000957 0.000308 -In 11.70124 5.86004 14.64198 -0.00037 0.00037 -0.002197 -In 5.85542 14.62595 11.696 0.000957 0.000143 0.000308 -In 5.86004 11.70124 14.64198 0.00037 -0.00037 -0.002197 -In 14.63134 5.84954 5.8503 0.001233 0.000718 -0.001928 -In 11.7267 11.7267 2.88436 -0.001065 -0.001065 0.000893 -In 11.70586 2.93533 11.696 -0.000957 -0.000143 0.000308 -In 5.84954 14.63134 5.8503 0.000718 0.001233 -0.001928 -In 5.84053 5.84053 14.64603 0.000488 0.000488 -0.00023 -In 2.93533 11.70586 11.696 -0.000143 -0.000957 0.000308 -In 11.71263 5.84864 2.89283 -0.000382 0.000382 0.000526 -In 11.71174 2.92994 5.8503 -0.000718 -0.001233 -0.001928 -In 5.84864 11.71263 2.89283 0.000382 -0.000382 0.000526 -In 2.92994 11.71174 5.8503 -0.001233 -0.000718 -0.001928 -In 5.85059 2.92492 11.70038 1.9e-5 -0.001347 -0.000472 -In 2.92492 5.85059 11.70038 -0.001347 1.9e-5 -0.000472 -In 5.83457 5.83457 2.88436 0.001065 0.001065 0.000893 -In 5.84315 2.9109 5.82666 0.000215 0.001468 0.000176 -In 2.9109 5.84315 5.82666 0.001468 0.000215 0.000176 -In 14.65671 14.65671 8.76987 -0.002985 -0.002985 -0.000267 -In 14.67366 8.77929 14.66303 -0.002918 0.000402 -0.004337 -In 8.77929 14.67366 14.66303 0.000402 -0.002918 -0.004337 -In 14.65858 8.7876 2.88957 -0.002063 -0.000265 0.000785 -In 14.6234 2.93788 8.76587 0.001935 -0.001935 0.001286 -In 8.7876 14.65858 2.88957 -0.000265 -0.002063 0.000785 -In 8.78198 2.88762 14.66303 -0.000402 0.002918 -0.004337 -In 2.93788 14.6234 8.76587 -0.001935 0.001935 0.001286 -In 2.88762 8.78198 14.66303 0.002918 -0.000402 -0.004337 -In 8.77368 2.90269 2.88957 0.000265 0.002063 0.000785 -In 2.90269 8.77368 2.88957 0.002063 0.000265 0.000785 -In 2.90456 2.90456 8.76987 0.002985 0.002985 -0.000267 -In 0.00103 11.70807 8.76898 -0.00028 3.5e-5 0.000591 -In -0.0 8.78064 11.6947 0.0 0.0 6.5e-5 -In 11.70807 0.00103 8.76898 3.5e-5 -0.00028 0.000591 -In 8.78064 0.0 11.6947 0.0 0.0 6.5e-5 -In 11.7155 8.78366 17.53976 -0.001079 -0.000224 -0.000502 -In 8.78366 11.7155 17.53976 -0.000224 -0.001079 -0.000502 -In -0.0 8.78064 5.83745 0.0 0.0 0.000895 -In 17.56025 5.8532 8.76898 0.00028 -3.5e-5 0.000591 -In 8.78064 0.0 5.83745 0.0 0.0 0.000895 -In 5.8532 17.56025 8.76898 -3.5e-5 0.00028 0.000591 -In 8.77762 5.84577 17.53976 0.000224 0.001079 -0.000502 -In 5.84577 8.77762 17.53976 0.001079 0.000224 -0.000502 -In 14.6409 14.6409 14.61866 -0.000452 -0.000452 0.000517 -In 14.6446 14.6446 2.91378 -0.000607 -0.000607 -4.5e-5 -In 14.63181 2.92947 14.61641 0.00015 -0.00015 0.000285 -In 2.92947 14.63181 14.61641 -0.00015 0.00015 0.000285 -In 14.63712 2.92415 2.91838 0.00042 -0.00042 -0.001267 -In 2.92415 14.63712 2.91838 -0.00042 0.00042 -0.001267 -In 2.92037 2.92037 14.61866 0.000452 0.000452 0.000517 -In 2.91668 2.91668 2.91378 0.000607 0.000607 -4.5e-5 -In 0.00729 14.63554 11.69281 -0.000581 -0.000504 0.000253 -In 0.00473 11.71423 14.61477 5.0e-6 -0.001254 0.001296 -In 14.63554 0.00729 11.69281 -0.000504 -0.000581 0.000253 -In 14.65069 11.71957 17.54974 -0.001557 -0.000346 0.000504 -In 11.71423 0.00473 14.61477 -0.001254 5.0e-6 0.001296 -In 11.71957 14.65069 17.54974 -0.000346 -0.001557 0.000504 -In 0.00448 14.63811 5.84406 -0.000625 -0.000345 -0.000297 -In 14.63811 0.00448 5.84406 -0.000345 -0.000625 -0.000297 -In 17.55654 5.84704 14.61477 -5.0e-6 0.001254 0.001296 -In 14.64163 5.8456 17.54929 -0.000581 0.000724 -0.000685 -In 0.00821 11.71608 2.91861 -0.001555 -0.000138 5.5e-5 -In 5.84704 17.55654 14.61477 0.001254 -5.0e-6 0.001296 -In 5.8456 14.64163 17.54929 0.000724 -0.000581 -0.000685 -In 11.71608 0.00821 2.91861 -0.000138 -0.001555 5.5e-5 -In 17.55399 2.92574 11.69281 0.000581 0.000504 0.000253 -In 11.71568 2.91965 17.54929 -0.000724 0.000581 -0.000685 -In 17.55306 5.84519 2.91861 0.001555 0.000138 5.5e-5 -In 2.92574 17.55399 11.69281 0.000504 0.000581 0.000253 -In 17.5568 2.92317 5.84406 0.000625 0.000345 -0.000297 -In 2.91965 11.71568 17.54929 0.000581 -0.000724 -0.000685 -In 5.84519 17.55306 2.91861 0.000138 0.001555 5.5e-5 -In 2.92317 17.5568 5.84406 0.000345 0.000625 -0.000297 -In 5.84171 2.91058 17.54974 0.000346 0.001557 0.000504 -In 2.91058 5.84171 17.54974 0.001557 0.000346 0.000504 -In -0.0 0.0 8.76489 0.0 0.0 0.000495 -In -0.0 8.78064 0.00156 0.0 0.0 -0.001923 -In 8.78064 0.0 0.00156 0.0 0.0 -0.001923 -In -0.0 0.0 14.61823 0.0 0.0 0.000593 -In 0.00371 14.63853 17.54604 -0.000785 0.0 1.8e-5 -In 14.63853 0.00371 17.54604 0.0 -0.000785 1.8e-5 -In -0.0 0.0 2.91478 0.0 0.0 -0.000662 -In 17.55756 2.92275 17.54604 0.000785 -0.0 1.8e-5 -In 2.92275 17.55756 17.54604 -0.0 0.000785 1.8e-5 -P 8.78064 8.78064 10.63591 0.0 0.0 -0.015051 -P 10.45936 10.45936 10.41143 -0.006554 -0.006554 -0.003269 -P 10.32586 7.23541 7.11087 0.003899 -0.003899 0.001061 -P 7.23541 10.32586 7.11087 -0.003899 0.003899 0.001061 -P 7.10191 7.10191 10.41143 0.006554 0.006554 -0.003269 -P 13.18518 10.24182 7.27385 -0.000845 0.000616 0.001028 -P 13.16948 7.33532 10.23224 -0.001585 -0.003178 -0.001631 -P 10.24182 13.18518 7.27385 0.000616 -0.000845 0.001028 -P 10.25268 7.3086 13.16198 -0.000197 0.000197 0.005707 -P 7.33532 13.16948 10.23224 -0.003178 -0.001585 -0.001631 -P 7.3086 10.25268 13.16198 0.000197 -0.000197 0.005707 -P 10.2545 10.2545 4.3288 -0.001085 -0.001085 0.001105 -P 10.22595 4.39179 10.23224 0.003178 0.001585 -0.001631 -P 4.39179 10.22595 10.23224 0.001585 0.003178 -0.001631 -P 7.30677 7.30677 4.3288 0.001085 0.001085 0.001105 -P 7.31945 4.37609 7.27385 -0.000616 0.000845 0.001028 -P 4.37609 7.31945 7.27385 0.000845 -0.000616 0.001028 -P 13.19985 13.19985 10.23168 -0.000863 -0.000863 0.000424 -P 13.22948 10.26309 13.22824 -0.001602 -0.00211 -0.002928 -P 10.26309 13.22948 13.22824 -0.00211 -0.001602 -0.002928 -P 13.21078 7.30186 4.33224 -0.002304 0.001682 0.002212 -P 13.14792 4.41336 7.32201 0.006001 -0.006001 -0.005957 -P 7.30186 13.21078 4.33224 0.001682 -0.002304 0.002212 -P 4.41336 13.14792 7.32201 -0.006001 0.006001 -0.005957 -P 7.29818 4.3318 13.22824 0.00211 0.001602 -0.002928 -P 4.3318 7.29818 13.22824 0.001602 0.00211 -0.002928 -P 10.25942 4.35049 4.33224 -0.001682 0.002304 0.002212 -P 4.35049 10.25942 4.33224 0.002304 -0.001682 0.002212 -P 4.36142 4.36142 10.23168 0.000863 0.000863 0.000424 -P 16.09614 10.24667 10.2317 0.000417 -0.000365 -0.000578 -P 10.24667 16.09614 10.2317 -0.000365 0.000417 -0.000578 -P 10.24449 10.24449 16.08259 -0.000581 -0.000581 0.00046 -P 16.09903 7.31826 7.30293 -0.000804 -0.00037 0.000436 -P 13.17849 13.17849 4.36976 -0.000846 -0.000846 -0.000144 -P 13.16357 4.3977 13.16513 0.000609 -0.000609 -0.000501 -P 7.31826 16.09903 7.30293 -0.00037 -0.000804 0.000436 -P 7.31679 7.31679 16.08259 0.000581 0.000581 0.00046 -P 4.3977 13.16357 13.16513 -0.000609 0.000609 -0.000501 -P 10.24856 7.31272 1.43488 -0.000235 0.000235 0.000949 -P 7.31272 10.24856 1.43488 0.000235 -0.000235 0.000949 -P 10.24302 1.46224 7.30293 0.00037 0.000804 0.000436 -P 7.31461 1.46514 10.2317 0.000365 -0.000417 -0.000578 -P 1.46224 10.24302 7.30293 0.000804 0.00037 0.000436 -P 1.46514 7.31461 10.2317 -0.000417 0.000365 -0.000578 -P 4.38278 4.38278 4.36976 0.000846 0.000846 -0.000144 -P 16.10254 13.17573 7.3051 -0.000616 -0.00108 -0.00069 -P 13.17573 16.10254 7.3051 -0.00108 -0.000616 -0.00069 -P 16.09693 7.31747 13.15761 0.001345 -0.000506 -0.000846 -P 13.18537 7.3124 16.0953 -0.001323 -0.000155 -0.000331 -P 7.31747 16.09693 13.15761 -0.000506 0.001345 -0.000846 -P 7.3124 13.18537 16.0953 -0.000155 -0.001323 -0.000331 -P 16.10656 10.24668 4.37004 -0.001167 0.000173 0.001455 -P 16.09223 4.39411 10.23161 -0.000441 0.000543 -0.000113 -P 10.24668 16.10656 4.37004 0.000173 -0.001167 0.001455 -P 10.24888 4.37591 16.0953 0.000155 0.001323 -0.000331 -P 4.39411 16.09223 10.23161 0.000543 -0.000441 -0.000113 -P 4.37591 10.24888 16.0953 0.001323 0.000155 -0.000331 -P 13.18416 10.24825 1.43738 -0.002485 -7.0e-5 0.00056 -P 10.24825 13.18416 1.43738 -7.0e-5 -0.002485 0.00056 -P 13.16717 1.46905 10.23161 -0.000543 0.000441 -0.000113 -P 10.24381 1.46435 13.15761 0.000506 -0.001345 -0.000846 -P 1.46905 13.16717 10.23161 0.000441 -0.000543 -0.000113 -P 1.46435 10.24381 13.15761 -0.001345 0.000506 -0.000846 -P 7.31302 4.37711 1.43738 7.0e-5 0.002485 0.00056 -P 7.31459 1.45471 4.37004 -0.000173 0.001167 0.001455 -P 4.37711 7.31302 1.43738 0.002485 7.0e-5 0.00056 -P 4.38555 1.45874 7.3051 0.00108 0.000616 -0.00069 -P 1.45471 7.31459 4.37004 0.001167 -0.000173 0.001455 -P 1.45874 4.38555 7.3051 0.000616 0.00108 -0.00069 -P 16.10284 13.17844 13.15499 0.000387 -0.000929 0.000782 -P 13.17844 16.10284 13.15499 -0.000929 0.000387 0.000782 -P 13.18692 13.18692 16.09772 -0.000968 -0.000968 0.000638 -P 16.09276 4.38648 4.38603 0.0005 -0.0001 -0.000276 -P 4.38648 16.09276 4.38603 -0.0001 0.0005 -0.000276 -P 4.37435 4.37435 16.09772 0.000968 0.000968 0.000638 -P 13.18082 4.38046 1.44653 -0.000693 0.000693 0.000331 -P 13.1748 1.46851 4.38603 0.0001 -0.0005 -0.000276 -P 4.38046 13.18082 1.44653 0.000693 -0.000693 0.000331 -P 1.46851 13.1748 4.38603 -0.0005 0.0001 -0.000276 -P 4.38284 1.45843 13.15499 0.000929 -0.000387 0.000782 -P 1.45843 4.38284 13.15499 -0.000387 0.000929 0.000782 -P 16.10987 16.10987 10.2374 -0.001534 -0.001534 -0.00179 -P 16.12548 10.25663 16.10362 -0.002558 -0.00132 -0.000639 -P 10.25663 16.12548 16.10362 -0.00132 -0.002558 -0.000639 -P 16.10571 7.30763 1.44671 -0.000438 0.000565 0.001052 -P 16.09297 1.46831 7.31119 0.000351 -0.000351 -0.001092 -P 7.30763 16.10571 1.44671 0.000565 -0.000438 0.001052 -P 1.46831 16.09297 7.31119 -0.000351 0.000351 -0.001092 -P 7.30464 1.43579 16.10362 0.00132 0.002558 -0.000639 -P 1.43579 7.30464 16.10362 0.002558 0.00132 -0.000639 -P 10.25364 1.45557 1.44671 -0.000565 0.000438 0.001052 -P 1.45557 10.25364 1.44671 0.000438 -0.000565 0.001052 -P 1.45141 1.45141 10.2374 0.001534 0.001534 -0.00179 -P 16.10233 16.10233 4.38396 -0.000235 -0.000235 -0.000467 -P 16.0979 4.38501 16.08092 0.000176 -1.7e-5 0.000363 -P 16.10837 13.17967 1.45679 -0.001153 -3.1e-5 0.000113 -P 4.38501 16.0979 16.08092 -1.7e-5 0.000176 0.000363 -P 13.17967 16.10837 1.45679 -3.1e-5 -0.001153 0.000113 -P 16.09654 1.46473 13.15869 1.3e-5 -1.3e-5 -0.000104 -P 13.17627 1.46337 16.08092 1.7e-5 -0.000176 0.000363 -P 1.46473 16.09654 13.15869 -1.3e-5 1.3e-5 -0.000104 -P 1.46337 13.17627 16.08092 -0.000176 1.7e-5 0.000363 -P 4.38161 1.4529 1.45679 3.1e-5 0.001153 0.000113 -P 1.4529 4.38161 1.45679 0.001153 3.1e-5 0.000113 -P 1.45894 1.45894 4.38396 0.000235 0.000235 -0.000467 -P 16.10134 16.10134 16.08501 -0.000223 -0.000223 0.00034 -P 16.09832 1.46296 1.4531 0.000504 -0.000504 -0.000621 -P 1.46296 16.09832 1.4531 -0.000504 0.000504 -0.000621 -P 1.45994 1.45994 16.08501 0.000223 0.000223 0.00034 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96382957 stress="-6.84968 0.70138 0.0 0.70138 -6.84968 0.0 0.0 0.0 -5.61718" pbc="T T T" -In 8.78064 8.78064 8.25191 -0.0 0.0 -0.022164 -In 11.76944 11.76944 8.71068 -0.010127 -0.010127 0.011924 -In 11.78249 8.79392 11.76541 0.002596 0.003052 -0.003396 -In 8.79392 11.78249 11.76541 0.003052 0.002596 -0.003396 -In 11.76837 8.80484 5.74156 -0.00261 -0.005028 0.00266 -In 11.67794 5.88334 8.7956 0.006878 -0.006878 0.003708 -In 8.80484 11.76837 5.74156 -0.005028 -0.00261 0.00266 -In 8.76736 5.77878 11.76541 -0.003052 -0.002596 -0.003396 -In 5.88334 11.67794 8.7956 -0.006878 0.006878 0.003708 -In 5.77878 8.76736 11.76541 -0.002596 -0.003052 -0.003396 -In 8.75643 5.79291 5.74156 0.005028 0.00261 0.00266 -In 5.79291 8.75643 5.74156 0.00261 0.005028 0.00266 -In 5.79184 5.79184 8.71068 0.010127 0.010127 0.011924 -In 14.63796 8.78661 8.76233 -0.001064 -0.001773 0.00095 -In 8.78661 14.63796 8.76233 -0.001773 -0.001064 0.00095 -In 8.78064 8.78064 14.61306 -0.0 0.0 0.003051 -In 8.78064 8.78064 2.88202 -0.0 0.0 -0.00173 -In 8.77467 2.92332 8.76233 0.001773 0.001064 0.00095 -In 2.92332 8.77467 8.76233 0.001064 0.001773 0.00095 -In 14.63651 11.71071 11.70022 0.000767 -0.000456 0.001252 -In 11.71071 14.63651 11.70022 -0.000456 0.000767 0.001252 -In 11.72061 11.72061 14.64605 0.000664 0.000664 -0.000864 -In 14.6501 11.71814 5.82676 0.0005 -0.0007 -0.000981 -In 11.71814 14.6501 5.82676 -0.0007 0.0005 -0.000981 -In 14.626 5.85555 11.69616 -0.000357 0.000102 -0.001933 -In 11.70129 5.85998 14.64172 -0.000619 0.000619 -0.000867 -In 5.85555 14.626 11.69616 0.000102 -0.000357 -0.001933 -In 5.85998 11.70129 14.64172 0.000619 -0.000619 -0.000867 -In 14.63134 5.84955 5.85021 0.002847 0.001895 -0.003574 -In 11.72658 11.72658 2.88452 -0.001116 -0.001116 0.000578 -In 11.70572 2.93528 11.69616 -0.000102 0.000357 -0.001933 -In 5.84955 14.63134 5.85021 0.001895 0.002847 -0.003574 -In 5.84067 5.84067 14.64605 -0.000664 -0.000664 -0.000864 -In 2.93528 11.70572 11.69616 0.000357 -0.000102 -0.001933 -In 11.71255 5.84873 2.89296 0.000331 -0.000331 -0.000183 -In 11.71172 2.92994 5.85021 -0.001895 -0.002847 -0.003574 -In 5.84873 11.71255 2.89296 -0.000331 0.000331 -0.000183 -In 2.92994 11.71172 5.85021 -0.002847 -0.001895 -0.003574 -In 5.85056 2.92476 11.70022 0.000456 -0.000767 0.001252 -In 2.92476 5.85056 11.70022 -0.000767 0.000456 0.001252 -In 5.83469 5.83469 2.88452 0.001116 0.001116 0.000578 -In 5.84314 2.91117 5.82676 0.0007 -0.0005 -0.000981 -In 2.91117 5.84314 5.82676 -0.0005 0.0007 -0.000981 -In 14.65639 14.65639 8.76957 -0.002392 -0.002392 0.003096 -In 14.67357 8.77886 14.66266 -0.005396 0.006899 -0.004265 -In 8.77886 14.67357 14.66266 0.006899 -0.005396 -0.004265 -In 14.65835 8.78785 2.8896 -0.001663 -0.00474 0.001938 -In 14.62359 2.93768 8.76588 0.001582 -0.001582 0.002273 -In 8.78785 14.65835 2.8896 -0.00474 -0.001663 0.001938 -In 8.78241 2.8877 14.66266 -0.006899 0.005396 -0.004265 -In 2.93768 14.62359 8.76588 -0.001582 0.001582 0.002273 -In 2.8877 8.78241 14.66266 0.005396 -0.006899 -0.004265 -In 8.77342 2.90293 2.8896 0.00474 0.001663 0.001938 -In 2.90293 8.77342 2.8896 0.001663 0.00474 0.001938 -In 2.90489 2.90489 8.76957 0.002392 0.002392 0.003096 -In 0.00096 11.70807 8.76901 0.000572 0.000201 0.000387 -In -0.0 8.78064 11.69474 -0.0 0.0 -0.000479 -In 11.70807 0.00096 8.76901 0.000201 0.000572 0.000387 -In 8.78064 0.0 11.69474 -0.0 0.0 -0.000479 -In 11.71538 8.78364 17.53981 -0.000931 -0.000486 -0.001254 -In 8.78364 11.71538 17.53981 -0.000486 -0.000931 -0.001254 -In -0.0 8.78064 5.83763 -0.0 0.0 -0.000559 -In 17.56031 5.8532 8.76901 -0.000572 -0.000201 0.000387 -In 8.78064 0.0 5.83763 -0.0 0.0 -0.000559 -In 5.8532 17.56031 8.76901 -0.000201 -0.000572 0.000387 -In 8.77764 5.8459 17.53981 0.000486 0.000931 -0.001254 -In 5.8459 8.77764 17.53981 0.000931 0.000486 -0.001254 -In 14.64085 14.64085 14.61875 -0.0005 -0.0005 -6.5e-5 -In 14.64451 14.64451 2.9138 -0.000182 -0.000182 5.1e-5 -In 14.63179 2.92949 14.61644 0.000751 -0.000751 0.000445 -In 2.92949 14.63179 14.61644 -0.000751 0.000751 0.000445 -In 14.63722 2.92406 2.91821 -0.000646 0.000646 -7.0e-5 -In 2.92406 14.63722 2.91821 0.000646 -0.000646 -7.0e-5 -In 2.92042 2.92042 14.61875 0.0005 0.0005 -6.5e-5 -In 2.91676 2.91676 2.9138 0.000182 0.000182 5.1e-5 -In 0.00726 14.63545 11.69281 -0.000986 0.000143 0.000228 -In 0.00482 11.71401 14.61492 -0.001417 0.000468 0.001157 -In 14.63545 0.00726 11.69281 0.000143 -0.000986 0.000228 -In 14.65048 11.7195 17.5499 -0.00055 -0.000218 -0.000694 -In 11.71401 0.00482 14.61492 0.000468 -0.001417 0.001157 -In 11.7195 14.65048 17.5499 -0.000218 -0.00055 -0.000694 -In 0.00435 14.63812 5.84405 0.000434 -0.001075 -0.000403 -In 14.63812 0.00435 5.84405 -0.001075 0.000434 -0.000403 -In 17.55646 5.84727 14.61492 0.001417 -0.000468 0.001157 -In 14.64159 5.84566 17.54921 -0.000692 0.000601 0.000198 -In 0.00797 11.71613 2.9186 9.8e-5 -0.001078 0.000618 -In 5.84727 17.55646 14.61492 -0.000468 0.001417 0.001157 -In 5.84566 14.64159 17.54921 0.000601 -0.000692 0.000198 -In 11.71613 0.00797 2.9186 -0.001078 9.8e-5 0.000618 -In 17.55402 2.92583 11.69281 0.000986 -0.000143 0.000228 -In 11.71561 2.91968 17.54921 -0.000601 0.000692 0.000198 -In 17.5533 5.84515 2.9186 -9.8e-5 0.001078 0.000618 -In 2.92583 17.55402 11.69281 -0.000143 0.000986 0.000228 -In 17.55692 2.92316 5.84405 -0.000434 0.001075 -0.000403 -In 2.91968 11.71561 17.54921 0.000692 -0.000601 0.000198 -In 5.84515 17.5533 2.9186 0.001078 -9.8e-5 0.000618 -In 2.92316 17.55692 5.84405 0.001075 -0.000434 -0.000403 -In 5.84178 2.91079 17.5499 0.000218 0.00055 -0.000694 -In 2.91079 5.84178 17.5499 0.00055 0.000218 -0.000694 -In -0.0 0.0 8.76476 -0.0 0.0 0.002493 -In -0.0 8.78064 0.0014 -0.0 0.0 -0.001516 -In 8.78064 0.0 0.0014 -0.0 0.0 -0.001516 -In -0.0 0.0 14.61833 -0.0 0.0 -2.8e-5 -In 0.00362 14.63851 17.54608 -0.000415 5.1e-5 -0.000173 -In 14.63851 0.00362 17.54608 5.1e-5 -0.000415 -0.000173 -In -0.0 0.0 2.9147 -0.0 0.0 6.4e-5 -In 17.55766 2.92276 17.54608 0.000415 -5.1e-5 -0.000173 -In 2.92276 17.55766 17.54608 -5.1e-5 0.000415 -0.000173 -P 8.78064 8.78064 10.63393 -0.0 0.0 0.015876 -P 10.45766 10.45766 10.41157 0.007144 0.007144 -0.007916 -P 10.3264 7.23488 7.11164 -0.001331 0.001331 -0.004102 -P 7.23488 10.3264 7.11164 0.001331 -0.001331 -0.004102 -P 7.10361 7.10361 10.41157 -0.007144 -0.007144 -0.007916 -P 13.18509 10.24186 7.27383 -0.00104 0.001366 0.003391 -P 13.16929 7.33502 10.23216 -0.001099 -0.003707 -0.002113 -P 10.24186 13.18509 7.27383 0.001366 -0.00104 0.003391 -P 10.25247 7.3088 13.16201 0.001317 -0.001317 0.012676 -P 7.33502 13.16929 10.23216 -0.003707 -0.001099 -0.002113 -P 7.3088 10.25247 13.16201 -0.001317 0.001317 0.012676 -P 10.25436 10.25436 4.3289 -0.000607 -0.000607 0.001164 -P 10.22625 4.39199 10.23216 0.003707 0.001099 -0.002113 -P 4.39199 10.22625 10.23216 0.001099 0.003707 -0.002113 -P 7.30691 7.30691 4.3289 0.000607 0.000607 0.001164 -P 7.31942 4.37619 7.27383 -0.001366 0.00104 0.003391 -P 4.37619 7.31942 7.27383 0.00104 -0.001366 0.003391 -P 13.19956 13.19956 10.23195 0.001624 0.001624 -0.001622 -P 13.22908 10.26331 13.22772 0.000451 -0.007466 -0.001063 -P 10.26331 13.22908 13.22772 -0.007466 0.000451 -0.001063 -P 13.2104 7.30175 4.33255 -1.6e-5 0.005211 0.000655 -P 13.14854 4.41274 7.32128 0.007249 -0.007249 -0.004425 -P 7.30175 13.2104 4.33255 0.005211 -1.6e-5 0.000655 -P 4.41274 13.14854 7.32128 -0.007249 0.007249 -0.004425 -P 7.29796 4.3322 13.22772 0.007466 -0.000451 -0.001063 -P 4.3322 7.29796 13.22772 -0.000451 0.007466 -0.001063 -P 10.25952 4.35088 4.33255 -0.005211 1.6e-5 0.000655 -P 4.35088 10.25952 4.33255 1.6e-5 -0.005211 0.000655 -P 4.36171 4.36171 10.23195 -0.001624 -0.001624 -0.001622 -P 16.09617 10.24663 10.23169 0.000504 -0.000633 -0.000819 -P 10.24663 16.09617 10.23169 -0.000633 0.000504 -0.000819 -P 10.24443 10.24443 16.08255 -0.000583 -0.000583 0.001051 -P 16.099 7.31815 7.30293 -0.00145 0.000503 0.001555 -P 13.17839 13.17839 4.36971 -0.000608 -0.000608 5.3e-5 -P 13.16362 4.39765 13.16507 0.000521 -0.000521 -0.000325 -P 7.31815 16.099 7.30293 0.000503 -0.00145 0.001555 -P 7.31685 7.31685 16.08255 0.000583 0.000583 0.001051 -P 4.39765 13.16362 13.16507 -0.000521 0.000521 -0.000325 -P 10.24856 7.31271 1.43489 -0.000645 0.000645 0.001647 -P 7.31271 10.24856 1.43489 0.000645 -0.000645 0.001647 -P 10.24313 1.46227 7.30293 -0.000503 0.00145 0.001555 -P 7.31465 1.4651 10.23169 0.000633 -0.000504 -0.000819 -P 1.46227 10.24313 7.30293 0.00145 -0.000503 0.001555 -P 1.4651 7.31465 10.23169 -0.000504 0.000633 -0.000819 -P 4.38288 4.38288 4.36971 0.000608 0.000608 5.3e-5 -P 16.10244 13.17562 7.30509 -0.0002 -0.001077 -0.001272 -P 13.17562 16.10244 7.30509 -0.001077 -0.0002 -0.001272 -P 16.09698 7.31748 13.15757 0.002237 -0.001151 -0.001238 -P 13.18522 7.31249 16.09518 -0.001467 -0.001227 -7.0e-5 -P 7.31748 16.09698 13.15757 -0.001151 0.002237 -0.001238 -P 7.31249 13.18522 16.09518 -0.001227 -0.001467 -7.0e-5 -P 16.10641 10.24662 4.37014 -0.000728 0.001067 0.001908 -P 16.09217 4.39416 10.2316 -0.000217 0.000638 0.000241 -P 10.24662 16.10641 4.37014 0.001067 -0.000728 0.001908 -P 10.24878 4.37606 16.09518 0.001227 0.001467 -7.0e-5 -P 4.39416 16.09217 10.2316 0.000638 -0.000217 0.000241 -P 4.37606 10.24878 16.09518 0.001467 0.001227 -7.0e-5 -P 13.18391 10.24819 1.43742 -0.002492 0.000527 0.000532 -P 10.24819 13.18391 1.43742 0.000527 -0.002492 0.000532 -P 13.16712 1.4691 10.2316 -0.000638 0.000217 0.000241 -P 10.2438 1.4643 13.15757 0.001151 -0.002237 -0.001238 -P 1.4691 13.16712 10.2316 0.000217 -0.000638 0.000241 -P 1.4643 10.2438 13.15757 -0.002237 0.001151 -0.001238 -P 7.31308 4.37736 1.43742 -0.000527 0.002492 0.000532 -P 7.31466 1.45487 4.37014 -0.001067 0.000728 0.001908 -P 4.37736 7.31308 1.43742 0.002492 -0.000527 0.000532 -P 4.38566 1.45883 7.30509 0.001077 0.0002 -0.001272 -P 1.45487 7.31466 4.37014 0.000728 -0.001067 0.001908 -P 1.45883 4.38566 7.30509 0.0002 0.001077 -0.001272 -P 16.10284 13.17835 13.15511 0.000874 -0.001145 0.000788 -P 13.17835 16.10284 13.15511 -0.001145 0.000874 0.000788 -P 13.18687 13.18687 16.09777 -0.001594 -0.001594 0.000454 -P 16.09275 4.3865 4.38601 0.001462 -0.000625 -0.00074 -P 4.3865 16.09275 4.38601 -0.000625 0.001462 -0.00074 -P 4.37441 4.37441 16.09777 0.001594 0.001594 0.000454 -P 13.18074 4.38053 1.44656 -0.000607 0.000607 8.0e-6 -P 13.17477 1.46852 4.38601 0.000625 -0.001462 -0.00074 -P 4.38053 13.18074 1.44656 0.000607 -0.000607 8.0e-6 -P 1.46852 13.17477 4.38601 -0.001462 0.000625 -0.00074 -P 4.38292 1.45843 13.15511 0.001145 -0.000874 0.000788 -P 1.45843 4.38292 13.15511 -0.000874 0.001145 0.000788 -P 16.10968 16.10968 10.23729 -0.001414 -0.001414 -0.002496 -P 16.12517 10.2566 16.10349 -0.002424 -0.002687 -0.000231 -P 10.2566 16.12517 16.10349 -0.002687 -0.002424 -0.000231 -P 16.1057 7.30763 1.44676 -0.000807 0.001375 0.001395 -P 16.09296 1.46832 7.31115 0.001204 -0.001204 -0.001779 -P 7.30763 16.1057 1.44676 0.001375 -0.000807 0.001395 -P 1.46832 16.09296 7.31115 -0.001204 0.001204 -0.001779 -P 7.30468 1.4361 16.10349 0.002687 0.002424 -0.000231 -P 1.4361 7.30468 16.10349 0.002424 0.002687 -0.000231 -P 10.25364 1.45557 1.44676 -0.001375 0.000807 0.001395 -P 1.45557 10.25364 1.44676 0.000807 -0.001375 0.001395 -P 1.45159 1.45159 10.23729 0.001414 0.001414 -0.002496 -P 16.10231 16.10231 4.3839 -0.000324 -0.000324 -0.000627 -P 16.09794 4.38497 16.08097 -8.8e-5 0.000526 0.000115 -P 16.10828 13.17969 1.45679 -0.001555 -0.000359 -0.000126 -P 4.38497 16.09794 16.08097 0.000526 -8.8e-5 0.000115 -P 13.17969 16.10828 1.45679 -0.000359 -0.001555 -0.000126 -P 16.09657 1.46471 13.15872 -0.000266 0.000266 -0.000501 -P 13.17631 1.46333 16.08097 -0.000526 8.8e-5 0.000115 -P 1.46471 16.09657 13.15872 0.000266 -0.000266 -0.000501 -P 1.46333 13.17631 16.08097 8.8e-5 -0.000526 0.000115 -P 4.38159 1.453 1.45679 0.000359 0.001555 -0.000126 -P 1.453 4.38159 1.45679 0.001555 0.000359 -0.000126 -P 1.45896 1.45896 4.3839 0.000324 0.000324 -0.000627 -P 16.10132 16.10132 16.08504 -0.000301 -0.000301 0.000291 -P 16.09836 1.46291 1.45304 0.000623 -0.000623 -0.001053 -P 1.46291 16.09836 1.45304 -0.000623 0.000623 -0.001053 -P 1.45996 1.45996 16.08504 0.000301 0.000301 0.000291 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.9639466 stress="-6.84718 0.7039 0.0 0.7039 -6.84718 0.0 0.0 0.0 -5.61917" pbc="T T T" -In 8.78064 8.78064 8.25129 -0.0 -0.0 -0.017306 -In 11.76906 11.76906 8.71126 -0.008334 -0.008334 0.008522 -In 11.78231 8.79352 11.7655 0.002101 0.00399 -0.005143 -In 8.79352 11.78231 11.7655 0.00399 0.002101 -0.005143 -In 11.76818 8.80478 5.7418 -0.001847 -0.003854 0.00242 -In 11.6787 5.88258 8.79529 0.005085 -0.005085 0.003065 -In 8.80478 11.76818 5.7418 -0.003854 -0.001847 0.00242 -In 8.76775 5.77897 11.7655 -0.00399 -0.002101 -0.005143 -In 5.88258 11.6787 8.79529 -0.005085 0.005085 0.003065 -In 5.77897 8.76775 11.7655 -0.002101 -0.00399 -0.005143 -In 8.7565 5.7931 5.7418 0.003854 0.001847 0.00242 -In 5.7931 8.7565 5.7418 0.001847 0.003854 0.00242 -In 5.79221 5.79221 8.71126 0.008334 0.008334 0.008522 -In 14.63785 8.78656 8.7624 -0.001167 -0.001598 0.000622 -In 8.78656 14.63785 8.7624 -0.001598 -0.001167 0.000622 -In 8.78064 8.78064 14.61321 -0.0 -0.0 0.003948 -In 8.78064 8.78064 2.882 -0.0 -0.0 -0.001463 -In 8.77471 2.92342 8.7624 0.001598 0.001167 0.000622 -In 2.92342 8.77471 8.7624 0.001167 0.001598 0.000622 -In 14.63661 11.71071 11.70019 0.000272 -0.000699 0.001509 -In 11.71071 14.63661 11.70019 -0.000699 0.000272 0.001509 -In 11.72058 11.72058 14.64602 0.000397 0.000397 -0.001576 -In 14.65001 11.71811 5.82677 0.000197 -0.000783 -0.000628 -In 11.71811 14.65001 5.82677 -0.000783 0.000197 -0.000628 -In 14.626 5.85561 11.69615 -0.000268 -0.000341 -0.001922 -In 11.70129 5.85998 14.64158 0.00052 -0.00052 0.00103 -In 5.85561 14.626 11.69615 -0.000341 -0.000268 -0.001922 -In 5.85998 11.70129 14.64158 -0.00052 0.00052 0.00103 -In 14.63144 5.84962 5.85005 0.003164 0.00223 -0.003944 -In 11.72649 11.72649 2.8846 -0.001102 -0.001102 0.000807 -In 11.70566 2.93527 11.69615 0.000341 0.000268 -0.001922 -In 5.84962 14.63144 5.85005 0.00223 0.003164 -0.003944 -In 5.8407 5.8407 14.64602 -0.000397 -0.000397 -0.001576 -In 2.93527 11.70566 11.69615 0.000268 0.000341 -0.001922 -In 11.71252 5.84875 2.89301 0.000331 -0.000331 0.000275 -In 11.71165 2.92983 5.85005 -0.00223 -0.003164 -0.003944 -In 5.84875 11.71252 2.89301 -0.000331 0.000331 0.000275 -In 2.92983 11.71165 5.85005 -0.003164 -0.00223 -0.003944 -In 5.85057 2.92467 11.70019 0.000699 -0.000272 0.001509 -In 2.92467 5.85057 11.70019 -0.000272 0.000699 0.001509 -In 5.83478 5.83478 2.8846 0.001102 0.001102 0.000807 -In 5.84316 2.91127 5.82677 0.000783 -0.000197 -0.000628 -In 2.91127 5.84316 5.82677 -0.000197 0.000783 -0.000628 -In 14.65617 14.65617 8.76956 -0.001713 -0.001713 0.002217 -In 14.67334 8.77893 14.66236 -0.004533 0.005489 -0.003072 -In 8.77893 14.67334 14.66236 0.005489 -0.004533 -0.003072 -In 14.6582 8.78779 2.88968 -0.001278 -0.003855 0.001695 -In 14.62373 2.93755 8.76597 0.002306 -0.002306 0.00224 -In 8.78779 14.6582 2.88968 -0.003855 -0.001278 0.001695 -In 8.78234 2.88793 14.66236 -0.005489 0.004533 -0.003072 -In 2.93755 14.62373 8.76597 -0.002306 0.002306 0.00224 -In 2.88793 8.78234 14.66236 0.004533 -0.005489 -0.003072 -In 8.77348 2.90308 2.88968 0.003855 0.001278 0.001695 -In 2.90308 8.77348 2.88968 0.001278 0.003855 0.001695 -In 2.90511 2.90511 8.76956 0.001713 0.001713 0.002217 -In 0.00096 11.70808 8.76904 0.000531 0.000197 -1.3e-5 -In -0.0 8.78064 11.69473 -0.0 -0.0 -0.000966 -In 11.70808 0.00096 8.76904 0.000197 0.000531 -1.3e-5 -In 8.78064 0.0 11.69473 -0.0 -0.0 -0.000966 -In 11.7153 8.78361 17.53979 -0.000446 -0.000652 -0.001113 -In 8.78361 11.7153 17.53979 -0.000652 -0.000446 -0.001113 -In -0.0 8.78064 5.83768 -0.0 -0.0 -0.000249 -In 17.56032 5.8532 8.76904 -0.000531 -0.000197 -1.3e-5 -In 8.78064 0.0 5.83768 -0.0 -0.0 -0.000249 -In 5.8532 17.56032 8.76904 -0.000197 -0.000531 -1.3e-5 -In 8.77766 5.84598 17.53979 0.000652 0.000446 -0.001113 -In 5.84598 8.77766 17.53979 0.000446 0.000652 -0.001113 -In 14.64082 14.64082 14.61879 -0.000557 -0.000557 -0.000308 -In 14.64447 14.64447 2.91382 -0.000225 -0.000225 0.000263 -In 14.63181 2.92947 14.61648 0.000755 -0.000755 0.000357 -In 2.92947 14.63181 14.61648 -0.000755 0.000755 0.000357 -In 14.63724 2.92404 2.91814 -0.000745 0.000745 7.1e-5 -In 2.92404 14.63724 2.91814 0.000745 -0.000745 7.1e-5 -In 2.92046 2.92046 14.61879 0.000557 0.000557 -0.000308 -In 2.91681 2.91681 2.91382 0.000225 0.000225 0.000263 -In 0.00721 14.63541 11.69282 -0.000966 0.000459 -4.4e-5 -In 0.0048 11.71393 14.61502 -0.00166 0.000407 0.001456 -In 14.63541 0.00721 11.69282 0.000459 -0.000966 -4.4e-5 -In 14.65038 11.71947 17.54994 -0.000428 -0.000693 -0.000551 -In 11.71393 0.0048 14.61502 0.000407 -0.00166 0.001456 -In 11.71947 14.65038 17.54994 -0.000693 -0.000428 -0.000551 -In 0.00432 14.63809 5.84404 0.000323 -0.000951 -0.000239 -In 14.63809 0.00432 5.84404 -0.000951 0.000323 -0.000239 -In 17.55648 5.84734 14.61502 0.00166 -0.000407 0.001456 -In 14.64155 5.84571 17.54918 -0.000595 0.000836 0.000399 -In 0.00788 11.7161 2.91862 0.000275 -0.001263 0.00048 -In 5.84734 17.55648 14.61502 -0.000407 0.00166 0.001456 -In 5.84571 14.64155 17.54918 0.000836 -0.000595 0.000399 -In 11.7161 0.00788 2.91862 -0.001263 0.000275 0.00048 -In 17.55406 2.92586 11.69282 0.000966 -0.000459 -4.4e-5 -In 11.71557 2.91972 17.54918 -0.000836 0.000595 0.000399 -In 17.5534 5.84517 2.91862 -0.000275 0.001263 0.00048 -In 2.92586 17.55406 11.69282 -0.000459 0.000966 -4.4e-5 -In 17.55696 2.92319 5.84404 -0.000323 0.000951 -0.000239 -In 2.91972 11.71557 17.54918 0.000595 -0.000836 0.000399 -In 5.84517 17.5534 2.91862 0.001263 -0.000275 0.00048 -In 2.92319 17.55696 5.84404 0.000951 -0.000323 -0.000239 -In 5.84181 2.9109 17.54994 0.000693 0.000428 -0.000551 -In 2.9109 5.84181 17.54994 0.000428 0.000693 -0.000551 -In -0.0 0.0 8.76479 -0.0 -0.0 0.002486 -In -0.0 8.78064 0.00128 -0.0 -0.0 -0.000877 -In 8.78064 0.0 0.00128 -0.0 -0.0 -0.000877 -In -0.0 0.0 14.61837 -0.0 -0.0 -0.000255 -In 0.00356 14.63851 17.54609 -0.00033 -0.000205 -7.9e-5 -In 14.63851 0.00356 17.54609 -0.000205 -0.00033 -7.9e-5 -In -0.0 0.0 2.91468 -0.0 -0.0 0.000285 -In 17.55771 2.92276 17.54609 0.00033 0.000205 -7.9e-5 -In 2.92276 17.55771 17.54609 0.000205 0.00033 -7.9e-5 -P 8.78064 8.78064 10.63368 -0.0 -0.0 0.013118 -P 10.45722 10.45722 10.41135 0.007885 0.007885 -0.004357 -P 10.32657 7.23471 7.11181 -0.000186 0.000186 -0.00328 -P 7.23471 10.32657 7.11181 0.000186 -0.000186 -0.00328 -P 7.10405 7.10405 10.41135 -0.007885 -0.007885 -0.004357 -P 13.18501 10.24192 7.27394 -0.001768 0.001205 0.003828 -P 13.16917 7.33477 10.23205 -0.000528 -0.002752 -0.00146 -P 10.24192 13.18501 7.27394 0.001205 -0.001768 0.003828 -P 10.25244 7.30884 13.16247 0.001094 -0.001094 0.010283 -P 7.33477 13.16917 10.23205 -0.002752 -0.000528 -0.00146 -P 7.30884 10.25244 13.16247 -0.001094 0.001094 0.010283 -P 10.25428 10.25428 4.32899 -0.000518 -0.000518 0.001521 -P 10.2265 4.39211 10.23205 0.002752 0.000528 -0.00146 -P 4.39211 10.2265 10.23205 0.000528 0.002752 -0.00146 -P 7.30699 7.30699 4.32899 0.000518 0.000518 0.001521 -P 7.31935 4.37626 7.27394 -0.001205 0.001768 0.003828 -P 4.37626 7.31935 7.27394 0.001768 -0.001205 0.003828 -P 13.1995 13.1995 10.232 0.001021 0.001021 -0.000962 -P 13.22893 10.26314 13.22747 -5.9e-5 -0.005604 -0.001182 -P 10.26314 13.22893 13.22747 -0.005604 -5.9e-5 -0.001182 -P 13.21024 7.30189 4.3327 0.000172 0.004038 0.000273 -P 13.14904 4.41223 7.32083 0.006039 -0.006039 -0.003756 -P 7.30189 13.21024 4.3327 0.004038 0.000172 0.000273 -P 4.41223 13.14904 7.32083 -0.006039 0.006039 -0.003756 -P 7.29814 4.33234 13.22747 0.005604 5.9e-5 -0.001182 -P 4.33234 7.29814 13.22747 5.9e-5 0.005604 -0.001182 -P 10.25938 4.35103 4.3327 -0.004038 -0.000172 0.000273 -P 4.35103 10.25938 4.3327 -0.000172 -0.004038 0.000273 -P 4.36177 4.36177 10.232 -0.001021 -0.001021 -0.000962 -P 16.0962 10.24659 10.23166 0.00016 -0.000718 -0.000701 -P 10.24659 16.0962 10.23166 -0.000718 0.00016 -0.000701 -P 10.24438 10.24438 16.08258 -7.3e-5 -7.3e-5 0.000799 -P 16.09894 7.31812 7.30298 -0.001126 0.000754 0.001509 -P 13.17833 13.17833 4.36969 -0.000451 -0.000451 7.5e-5 -P 13.16366 4.39762 13.16504 0.000356 -0.000356 -0.000307 -P 7.31812 16.09894 7.30298 0.000754 -0.001126 0.001509 -P 7.31689 7.31689 16.08258 7.3e-5 7.3e-5 0.000799 -P 4.39762 13.16366 13.16504 -0.000356 0.000356 -0.000307 -P 10.24854 7.31273 1.43495 -0.000477 0.000477 0.001289 -P 7.31273 10.24854 1.43495 0.000477 -0.000477 0.001289 -P 10.24315 1.46234 7.30298 -0.000754 0.001126 0.001509 -P 7.31469 1.46507 10.23166 0.000718 -0.00016 -0.000701 -P 1.46234 10.24315 7.30298 0.001126 -0.000754 0.001509 -P 1.46507 7.31469 10.23166 -0.00016 0.000718 -0.000701 -P 4.38294 4.38294 4.36969 0.000451 0.000451 7.5e-5 -P 16.10239 13.17554 7.30504 -0.00015 -0.000661 -0.000846 -P 13.17554 16.10239 7.30504 -0.000661 -0.00015 -0.000846 -P 16.09708 7.31744 13.15751 0.001327 -0.00074 -0.000575 -P 13.18511 7.31248 16.09513 -0.000664 -0.000903 -0.000428 -P 7.31744 16.09708 13.15751 -0.00074 0.001327 -0.000575 -P 7.31248 13.18511 16.09513 -0.000903 -0.000664 -0.000428 -P 16.10632 10.24663 4.37025 -0.00057 0.000464 0.001127 -P 16.09214 4.3942 10.23161 0.000218 0.000253 0.000457 -P 10.24663 16.10632 4.37025 0.000464 -0.00057 0.001127 -P 10.24879 4.37617 16.09513 0.000903 0.000664 -0.000428 -P 4.3942 16.09214 10.23161 0.000253 0.000218 0.000457 -P 4.37617 10.24879 16.09513 0.000664 0.000903 -0.000428 -P 13.18372 10.24819 1.43745 -0.001487 3.4e-5 0.000535 -P 10.24819 13.18372 1.43745 3.4e-5 -0.001487 0.000535 -P 13.16707 1.46913 10.23161 -0.000253 -0.000218 0.000457 -P 10.24384 1.4642 13.15751 0.00074 -0.001327 -0.000575 -P 1.46913 13.16707 10.23161 -0.000218 -0.000253 0.000457 -P 1.4642 10.24384 13.15751 -0.001327 0.00074 -0.000575 -P 7.31309 4.37755 1.43745 -3.4e-5 0.001487 0.000535 -P 7.31465 1.45495 4.37025 -0.000464 0.00057 0.001127 -P 4.37755 7.31309 1.43745 0.001487 -3.4e-5 0.000535 -P 4.38574 1.45888 7.30504 0.000661 0.00015 -0.000846 -P 1.45495 7.31465 4.37025 0.00057 -0.000464 0.001127 -P 1.45888 4.38574 7.30504 0.00015 0.000661 -0.000846 -P 16.10288 13.17827 13.15518 0.000595 -0.000804 0.000775 -P 13.17827 16.10288 13.15518 -0.000804 0.000595 0.000775 -P 13.18679 13.18679 16.09781 -0.001376 -0.001376 -0.000224 -P 16.0928 4.38649 4.38597 0.001543 -0.000623 -0.0013 -P 4.38649 16.0928 4.38597 -0.000623 0.001543 -0.0013 -P 4.37448 4.37448 16.09781 0.001376 0.001376 -0.000224 -P 13.18069 4.38058 1.44658 -0.000405 0.000405 -6.8e-5 -P 13.17478 1.46847 4.38597 0.000623 -0.001543 -0.0013 -P 4.38058 13.18069 1.44658 0.000405 -0.000405 -6.8e-5 -P 1.46847 13.17478 4.38597 -0.001543 0.000623 -0.0013 -P 4.383 1.4584 13.15518 0.000804 -0.000595 0.000775 -P 1.4584 4.383 13.15518 -0.000595 0.000804 0.000775 -P 16.10956 16.10956 10.23716 -0.001135 -0.001135 -0.001789 -P 16.12496 10.25649 16.10344 -0.001994 -0.002345 -0.000224 -P 10.25649 16.12496 16.10344 -0.002345 -0.001994 -0.000224 -P 16.10567 7.30768 1.44683 -0.000483 0.001158 0.000909 -P 16.09299 1.46828 7.31107 0.001369 -0.001369 -0.001344 -P 7.30768 16.10567 1.44683 0.001158 -0.000483 0.000909 -P 1.46828 16.09299 7.31107 -0.001369 0.001369 -0.001344 -P 7.30478 1.43632 16.10344 0.002345 0.001994 -0.000224 -P 1.43632 7.30478 16.10344 0.001994 0.002345 -0.000224 -P 10.25359 1.4556 1.44683 -0.001158 0.000483 0.000909 -P 1.4556 10.25359 1.44683 0.000483 -0.001158 0.000909 -P 1.45172 1.45172 10.23716 0.001135 0.001135 -0.001789 -P 16.10229 16.10229 4.38386 -0.000299 -0.000299 -0.00049 -P 16.09795 4.38497 16.081 -0.000158 0.000668 0.000214 -P 16.10819 13.17968 1.45679 -0.001204 -0.000648 -0.00029 -P 4.38497 16.09795 16.081 0.000668 -0.000158 0.000214 -P 13.17968 16.10819 1.45679 -0.000648 -0.001204 -0.00029 -P 16.09657 1.4647 13.15872 -0.000132 0.000132 -0.000642 -P 13.17631 1.46332 16.081 -0.000668 0.000158 0.000214 -P 1.4647 16.09657 13.15872 0.000132 -0.000132 -0.000642 -P 1.46332 13.17631 16.081 0.000158 -0.000668 0.000214 -P 4.38159 1.45309 1.45679 0.000648 0.001204 -0.00029 -P 1.45309 4.38159 1.45679 0.001204 0.000648 -0.00029 -P 1.45898 1.45898 4.38386 0.000299 0.000299 -0.00049 -P 16.1013 16.1013 16.08506 -0.000343 -0.000343 -5.4e-5 -P 16.0984 1.46287 1.45298 0.000346 -0.000346 -0.000882 -P 1.46287 16.0984 1.45298 -0.000346 0.000346 -0.000882 -P 1.45998 1.45998 16.08506 0.000343 0.000343 -5.4e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.9640839 stress="-6.83924 0.71246 0.0 0.71246 -6.83924 0.0 0.0 0.0 -5.62323" pbc="T T T" -In 8.78064 8.78064 8.24952 -0.0 -0.0 -0.003892 -In 11.76799 11.76799 8.7129 -0.003294 -0.003294 -0.000424 -In 11.78178 8.79239 11.76573 0.000645 0.006553 -0.0102 -In 8.79239 11.78178 11.76573 0.006553 0.000645 -0.0102 -In 11.76763 8.80458 5.74246 0.000232 -0.000428 0.001788 -In 11.68088 5.8804 8.79441 0.000621 -0.000621 0.000909 -In 8.80458 11.76763 5.74246 -0.000428 0.000232 0.001788 -In 8.76888 5.77949 11.76573 -0.006553 -0.000645 -0.0102 -In 5.8804 11.68088 8.79441 -0.000621 0.000621 0.000909 -In 5.77949 8.76888 11.76573 -0.000645 -0.006553 -0.0102 -In 8.75669 5.79364 5.74246 0.000428 -0.000232 0.001788 -In 5.79364 8.75669 5.74246 -0.000232 0.000428 0.001788 -In 5.79328 5.79328 8.7129 0.003294 0.003294 -0.000424 -In 14.63755 8.78644 8.76262 -0.001351 -0.001145 -0.000345 -In 8.78644 14.63755 8.76262 -0.001145 -0.001351 -0.000345 -In 8.78064 8.78064 14.61362 -0.0 -0.0 0.007699 -In 8.78064 8.78064 2.88193 -0.0 -0.0 -0.000256 -In 8.77484 2.92372 8.76262 0.001145 0.001351 -0.000345 -In 2.92372 8.77484 8.76262 0.001351 0.001145 -0.000345 -In 14.63687 11.71069 11.70013 -0.000709 -0.001344 0.001889 -In 11.71069 14.63687 11.70013 -0.001344 -0.000709 0.001889 -In 11.72048 11.72048 14.64596 -0.000487 -0.000487 -0.003639 -In 14.64974 11.71805 5.8268 -0.000773 -0.001006 0.000363 -In 11.71805 14.64974 5.8268 -0.001006 -0.000773 0.000363 -In 14.62602 5.85579 11.69614 5.4e-5 -0.001258 -0.001642 -In 11.70129 5.85998 14.6412 0.003941 -0.003941 0.005638 -In 5.85579 14.62602 11.69614 -0.001258 5.4e-5 -0.001642 -In 5.85998 11.70129 14.6412 -0.003941 0.003941 0.005638 -In 14.63173 5.84983 5.84959 0.004067 0.003225 -0.004923 -In 11.72624 11.72624 2.88484 -0.001355 -0.001355 0.001813 -In 11.70549 2.93525 11.69614 0.001258 -5.4e-5 -0.001642 -In 5.84983 14.63173 5.84959 0.003225 0.004067 -0.004923 -In 5.84079 5.84079 14.64596 0.000487 0.000487 -0.003639 -In 2.93525 11.70549 11.69614 -5.4e-5 0.001258 -0.001642 -In 11.71246 5.84882 2.89315 0.000305 -0.000305 0.001554 -In 11.71144 2.92954 5.84959 -0.003225 -0.004067 -0.004923 -In 5.84882 11.71246 2.89315 -0.000305 0.000305 0.001554 -In 2.92954 11.71144 5.84959 -0.004067 -0.003225 -0.004923 -In 5.85059 2.92441 11.70013 0.001344 0.000709 0.001889 -In 2.92441 5.85059 11.70013 0.000709 0.001344 0.001889 -In 5.83504 5.83504 2.88484 0.001355 0.001355 0.001813 -In 5.84322 2.91154 5.8268 0.001006 0.000773 0.000363 -In 2.91154 5.84322 5.8268 0.000773 0.001006 0.000363 -In 14.65554 14.65554 8.76952 0.000103 0.000103 -0.000398 -In 14.6727 8.77913 14.6615 -0.002053 0.001438 0.00026 -In 8.77913 14.6727 14.6615 0.001438 -0.002053 0.00026 -In 14.65775 8.78761 2.88992 -0.000125 -0.001278 0.000943 -In 14.62411 2.93716 8.76622 0.004237 -0.004237 0.002245 -In 8.78761 14.65775 2.88992 -0.001278 -0.000125 0.000943 -In 8.78214 2.88858 14.6615 -0.001438 0.002053 0.00026 -In 2.93716 14.62411 8.76622 -0.004237 0.004237 0.002245 -In 2.88858 8.78214 14.6615 0.002053 -0.001438 0.00026 -In 8.77367 2.90352 2.88992 0.001278 0.000125 0.000943 -In 2.90352 8.77367 2.88992 0.000125 0.001278 0.000943 -In 2.90573 2.90573 8.76952 -0.000103 -0.000103 -0.000398 -In 0.00094 11.70809 8.76911 0.00071 0.000249 -0.001308 -In -0.0 8.78064 11.69472 -0.0 -0.0 -0.002022 -In 11.70809 0.00094 8.76911 0.000249 0.00071 -0.001308 -In 8.78064 0.0 11.69472 -0.0 -0.0 -0.002022 -In 11.71506 8.78354 17.53971 0.000115 -0.00128 -0.000492 -In 8.78354 11.71506 17.53971 -0.00128 0.000115 -0.000492 -In -0.0 8.78064 5.83783 -0.0 -0.0 0.000517 -In 17.56033 5.85318 8.76911 -0.00071 -0.000249 -0.001308 -In 8.78064 0.0 5.83783 -0.0 -0.0 0.000517 -In 5.85318 17.56033 8.76911 -0.000249 -0.00071 -0.001308 -In 8.77774 5.84622 17.53971 0.00128 -0.000115 -0.000492 -In 5.84622 8.77774 17.53971 -0.000115 0.00128 -0.000492 -In 14.64071 14.64071 14.61889 -0.000878 -0.000878 -0.000705 -In 14.64435 14.64435 2.91385 -0.000449 -0.000449 0.000923 -In 14.63186 2.92942 14.61656 0.000678 -0.000678 0.000317 -In 2.92942 14.63186 14.61656 -0.000678 0.000678 0.000317 -In 14.63729 2.92399 2.91794 -0.000934 0.000934 0.000262 -In 2.92399 14.63729 2.91794 0.000934 -0.000934 0.000262 -In 2.92057 2.92057 14.61889 0.000878 0.000878 -0.000705 -In 2.91693 2.91693 2.91385 0.000449 0.000449 0.000923 -In 0.00707 14.63532 11.69284 -0.001111 0.000919 -0.000795 -In 0.00475 11.71372 14.61531 -0.002303 0.000246 0.002286 -In 14.63532 0.00707 11.69284 0.000919 -0.001111 -0.000795 -In 14.65008 11.71937 17.55005 -6.0e-5 -0.002047 -0.000126 -In 11.71372 0.00475 14.61531 0.000246 -0.002303 0.002286 -In 11.71937 14.65008 17.55005 -0.002047 -6.0e-5 -0.000126 -In 0.00421 14.63799 5.84399 -0.000171 -0.000693 0.000197 -In 14.63799 0.00421 5.84399 -0.000693 -0.000171 0.000197 -In 17.55652 5.84756 14.61531 0.002303 -0.000246 0.002286 -In 14.64144 5.84584 17.54911 -0.00029 0.001427 0.001004 -In 0.00761 11.71604 2.91868 0.000505 -0.001769 8.5e-5 -In 5.84756 17.55652 14.61531 -0.000246 0.002303 0.002286 -In 5.84584 14.64144 17.54911 0.001427 -0.00029 0.001004 -In 11.71604 0.00761 2.91868 -0.001769 0.000505 8.5e-5 -In 17.5542 2.92596 11.69284 0.001111 -0.000919 -0.000795 -In 11.71543 2.91983 17.54911 -0.001427 0.00029 0.001004 -In 17.55366 5.84523 2.91868 -0.000505 0.001769 8.5e-5 -In 2.92596 17.5542 11.69284 -0.000919 0.001111 -0.000795 -In 17.55706 2.92328 5.84399 0.000171 0.000693 0.000197 -In 2.91983 11.71543 17.54911 0.00029 -0.001427 0.001004 -In 5.84523 17.55366 2.91868 0.001769 -0.000505 8.5e-5 -In 2.92328 17.55706 5.84399 0.000693 0.000171 0.000197 -In 5.84191 2.9112 17.55005 0.002047 6.0e-5 -0.000126 -In 2.9112 5.84191 17.55005 6.0e-5 0.002047 -0.000126 -In -0.0 0.0 8.7649 -0.0 -0.0 0.001851 -In -0.0 8.78064 0.00094 -0.0 -0.0 0.000781 -In 8.78064 0.0 0.00094 -0.0 -0.0 0.000781 -In -0.0 0.0 14.61848 -0.0 -0.0 -0.000783 -In 0.00341 14.6385 17.54611 -0.000157 -0.000952 0.000214 -In 14.6385 0.00341 17.54611 -0.000952 -0.000157 0.000214 -In -0.0 0.0 2.9146 -0.0 -0.0 0.000958 -In 17.55786 2.92277 17.54611 0.000157 0.000952 0.000214 -In 2.92277 17.55786 17.54611 0.000952 0.000157 0.000214 -P 8.78064 8.78064 10.63298 -0.0 -0.0 0.005448 -P 10.45596 10.45596 10.41072 0.010001 0.010001 0.005872 -P 10.32705 7.23422 7.1123 0.003019 -0.003019 -0.000971 -P 7.23422 10.32705 7.1123 -0.003019 0.003019 -0.000971 -P 7.10531 7.10531 10.41072 -0.010001 -0.010001 0.005872 -P 13.1848 10.2421 7.27426 -0.003831 0.000704 0.005098 -P 13.16883 7.33405 10.23174 0.001116 2.3e-5 0.000387 -P 10.2421 13.1848 7.27426 0.000704 -0.003831 0.005098 -P 10.25233 7.30895 13.16379 0.000476 -0.000476 0.003515 -P 7.33405 13.16883 10.23174 2.3e-5 0.001116 0.000387 -P 7.30895 10.25233 13.16379 -0.000476 0.000476 0.003515 -P 10.25406 10.25406 4.32923 -0.000289 -0.000289 0.002524 -P 10.22723 4.39244 10.23174 -2.3e-5 -0.001116 0.000387 -P 4.39244 10.22723 10.23174 -0.001116 -2.3e-5 0.000387 -P 7.30721 7.30721 4.32923 0.000289 0.000289 0.002524 -P 7.31917 4.37648 7.27426 -0.000704 0.003831 0.005098 -P 4.37648 7.31917 7.27426 0.003831 -0.000704 0.005098 -P 13.19933 13.19933 10.23215 -0.0007 -0.0007 0.000961 -P 13.22851 10.26264 13.22674 -0.001483 -0.000232 -0.001539 -P 10.26264 13.22851 13.22674 -0.000232 -0.001483 -0.001539 -P 13.20979 7.3023 4.33314 0.000746 0.000696 -0.000841 -P 13.1505 4.41078 7.31953 0.002618 -0.002618 -0.00188 -P 7.3023 13.20979 4.33314 0.000696 0.000746 -0.000841 -P 4.41078 13.1505 7.31953 -0.002618 0.002618 -0.00188 -P 7.29864 4.33277 13.22674 0.000232 0.001483 -0.001539 -P 4.33277 7.29864 13.22674 0.001483 0.000232 -0.001539 -P 10.25898 4.35148 4.33314 -0.000696 -0.000746 -0.000841 -P 4.35148 10.25898 4.33314 -0.000746 -0.000696 -0.000841 -P 4.36195 4.36195 10.23215 0.0007 0.0007 0.000961 -P 16.09629 10.24648 10.23156 -0.00084 -0.000971 -0.00037 -P 10.24648 16.09629 10.23156 -0.000971 -0.00084 -0.00037 -P 10.24425 10.24425 16.08265 0.001391 0.001391 8.2e-5 -P 16.09875 7.31805 7.30314 -0.000214 0.001498 0.001364 -P 13.17815 13.17815 4.36964 6.0e-6 6.0e-6 0.000109 -P 13.16377 4.39751 13.16493 -0.000107 0.000107 -0.000265 -P 7.31805 16.09875 7.30314 0.001498 -0.000214 0.001364 -P 7.31702 7.31702 16.08265 -0.001391 -0.001391 8.2e-5 -P 4.39751 13.16377 13.16493 0.000107 -0.000107 -0.000265 -P 10.24849 7.31279 1.43512 1.0e-5 -1.0e-5 0.000235 -P 7.31279 10.24849 1.43512 -1.0e-5 1.0e-5 0.000235 -P 10.24322 1.46252 7.30314 -0.001498 0.000214 0.001364 -P 7.3148 1.46498 10.23156 0.000971 0.00084 -0.00037 -P 1.46252 10.24322 7.30314 0.000214 -0.001498 0.001364 -P 1.46498 7.3148 10.23156 0.00084 0.000971 -0.00037 -P 4.38312 4.38312 4.36964 -6.0e-6 -6.0e-6 0.000109 -P 16.10226 13.1753 7.3049 5.0e-5 0.000535 0.000357 -P 13.1753 16.10226 7.3049 0.000535 5.0e-5 0.000357 -P 16.09736 7.31733 13.15734 -0.001262 0.000438 0.001291 -P 13.18479 7.31247 16.09498 0.00164 2.9e-5 -0.001425 -P 7.31733 16.09736 13.15734 0.000438 -0.001262 0.001291 -P 7.31247 13.18479 16.09498 2.9e-5 0.00164 -0.001425 -P 16.10607 10.24666 4.37056 -6.8e-5 -0.001282 -0.001111 -P 16.09205 4.39432 10.23163 0.001471 -0.000858 0.001061 -P 10.24666 16.10607 4.37056 -0.001282 -6.8e-5 -0.001111 -P 10.24881 4.37649 16.09498 -2.9e-5 -0.00164 -0.001425 -P 4.39432 16.09205 10.23163 -0.000858 0.001471 0.001061 -P 4.37649 10.24881 16.09498 -0.00164 -2.9e-5 -0.001425 -P 13.18318 10.24817 1.43754 0.001388 -0.001384 0.000515 -P 10.24817 13.18318 1.43754 -0.001384 0.001388 0.000515 -P 13.16695 1.46922 10.23163 0.000858 -0.001471 0.001061 -P 10.24394 1.46391 13.15734 -0.000438 0.001262 0.001291 -P 1.46922 13.16695 10.23163 -0.001471 0.000858 0.001061 -P 1.46391 10.24394 13.15734 0.001262 -0.000438 0.001291 -P 7.3131 4.37809 1.43754 0.001384 -0.001388 0.000515 -P 7.31461 1.45521 4.37056 0.001282 6.8e-5 -0.001111 -P 4.37809 7.3131 1.43754 -0.001388 0.001384 0.000515 -P 4.38598 1.45902 7.3049 -0.000535 -5.0e-5 0.000357 -P 1.45521 7.31461 4.37056 6.8e-5 0.001282 -0.001111 -P 1.45902 4.38598 7.3049 -5.0e-5 -0.000535 0.000357 -P 16.10296 13.17806 13.15539 -0.000213 0.000172 0.000737 -P 13.17806 16.10296 13.15539 0.000172 -0.000213 0.000737 -P 13.18657 13.18657 16.09791 -0.000744 -0.000744 -0.00223 -P 16.09294 4.38646 4.38586 0.001769 -0.0006 -0.002933 -P 4.38646 16.09294 4.38586 -0.0006 0.001769 -0.002933 -P 4.37471 4.37471 16.09791 0.000744 0.000744 -0.00223 -P 13.18054 4.38073 1.44662 0.000165 -0.000165 -0.000279 -P 13.17482 1.46833 4.38586 0.0006 -0.001769 -0.002933 -P 4.38073 13.18054 1.44662 -0.000165 0.000165 -0.000279 -P 1.46833 13.17482 4.38586 -0.001769 0.0006 -0.002933 -P 4.38322 1.45831 13.15539 -0.000172 0.000213 0.000737 -P 1.45831 4.38322 13.15539 0.000213 -0.000172 0.000737 -P 16.1092 16.1092 10.23678 -0.000342 -0.000342 0.000237 -P 16.12435 10.25618 16.10327 -0.00079 -0.001349 -0.000212 -P 10.25618 16.12435 16.10327 -0.001349 -0.00079 -0.000212 -P 16.10558 7.30782 1.44703 0.00044 0.000535 -0.00047 -P 16.0931 1.46817 7.31084 0.001847 -0.001847 -0.000107 -P 7.30782 16.10558 1.44703 0.000535 0.00044 -0.00047 -P 1.46817 16.0931 7.31084 -0.001847 0.001847 -0.000107 -P 7.30509 1.43692 16.10327 0.001349 0.00079 -0.000212 -P 1.43692 7.30509 16.10327 0.00079 0.001349 -0.000212 -P 10.25346 1.45569 1.44703 -0.000535 -0.00044 -0.00047 -P 1.45569 10.25346 1.44703 -0.00044 -0.000535 -0.00047 -P 1.45208 1.45208 10.23678 0.000342 0.000342 0.000237 -P 16.10224 16.10224 4.38373 -0.000223 -0.000223 -0.000124 -P 16.09799 4.38498 16.08108 -0.000345 0.001068 0.000495 -P 16.10792 13.17967 1.45678 -0.000184 -0.001486 -0.000803 -P 4.38498 16.09799 16.08108 0.001068 -0.000345 0.000495 -P 13.17967 16.10792 1.45678 -0.001486 -0.000184 -0.000803 -P 16.09657 1.4647 13.1587 0.000267 -0.000267 -0.001069 -P 13.1763 1.46329 16.08108 -0.001068 0.000345 0.000495 -P 1.4647 16.09657 13.1587 -0.000267 0.000267 -0.001069 -P 1.46329 13.1763 16.08108 0.000345 -0.001068 0.000495 -P 4.38161 1.45335 1.45678 0.001486 0.000184 -0.000803 -P 1.45335 4.38161 1.45678 0.000184 0.001486 -0.000803 -P 1.45904 1.45904 4.38373 0.000223 0.000223 -0.000124 -P 16.10125 16.10125 16.08512 -0.000461 -0.000461 -0.001085 -P 16.09852 1.46276 1.45281 -0.000453 0.000453 -0.000413 -P 1.46276 16.09852 1.45281 0.000453 -0.000453 -0.000413 -P 1.46003 1.46003 16.08512 0.000461 0.000461 -0.001085 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12111773 stress="-6.11926 0.0 0.0 0.0 -6.11926 0.0 0.0 0.0 -4.67726" pbc="T T T" -In 10.43554 10.43554 10.54874 0.064145 0.064145 0.026879 -In 10.43554 7.12573 7.01253 0.064145 -0.064145 -0.026879 -In 7.12573 10.43554 7.01253 -0.064145 0.064145 -0.026879 -In 7.12573 7.12573 10.54874 -0.064145 -0.064145 0.026879 -In 13.16461 10.21026 7.30982 0.004113 0.018461 0.002322 -In 13.16461 7.35102 10.25145 0.004113 -0.018461 -0.002322 -In 10.21026 13.16461 7.30982 0.018461 0.004113 0.002322 -In 10.24564 7.31564 13.18861 0.00224 -0.00224 -0.004347 -In 7.35102 13.16461 10.25145 -0.018461 0.004113 -0.002322 -In 7.31564 10.24564 13.18861 -0.00224 0.00224 -0.004347 -In 10.24564 10.24564 4.37267 0.00224 0.00224 0.004347 -In 10.21026 4.39666 10.25145 0.018461 -0.004113 -0.002322 -In 4.39666 10.21026 10.25145 -0.004113 0.018461 -0.002322 -In 7.31564 7.31564 4.37267 -0.00224 -0.00224 0.004347 -In 7.35102 4.39666 7.30982 -0.018461 -0.004113 0.002322 -In 4.39666 7.35102 7.30982 -0.004113 -0.018461 0.002322 -In 13.16303 13.16303 10.23264 -0.001293 -0.001293 0.013434 -In 13.26234 10.26365 13.26994 -0.000888 0.024433 0.000631 -In 10.26365 13.26234 13.26994 0.024433 -0.000888 0.000631 -In 13.26234 7.29763 4.29134 -0.000888 -0.024433 -0.000631 -In 13.16303 4.39825 7.32864 -0.001293 0.001293 -0.013434 -In 7.29763 13.26234 4.29134 -0.024433 -0.000888 -0.000631 -In 4.39825 13.16303 7.32864 0.001293 -0.001293 -0.013434 -In 7.29763 4.29894 13.26994 -0.024433 0.000888 0.000631 -In 4.29894 7.29763 13.26994 0.000888 -0.024433 0.000631 -In 10.26365 4.29894 4.29134 0.024433 0.000888 -0.000631 -In 4.29894 10.26365 4.29134 0.000888 0.024433 -0.000631 -In 4.39825 4.39825 10.23264 0.001293 0.001293 0.013434 -In 16.09924 10.24856 10.24907 -0.001205 0.001431 0.001448 -In 10.24856 16.09924 10.24907 0.001431 -0.001205 0.001448 -In 10.25005 10.25005 16.09837 0.002783 0.002783 0.000703 -In 16.09924 7.31271 7.3122 -0.001205 -0.001431 -0.001448 -In 13.16774 13.16774 4.39082 0.002501 0.002501 0.000715 -In 13.16774 4.39353 13.17045 0.002501 -0.002501 -0.000715 -In 7.31271 16.09924 7.3122 -0.001431 -0.001205 -0.001448 -In 7.31123 7.31123 16.09837 -0.002783 -0.002783 0.000703 -In 4.39353 13.16774 13.17045 -0.002501 0.002501 -0.000715 -In 10.25005 7.31123 1.46291 0.002783 -0.002783 -0.000703 -In 7.31123 10.25005 1.46291 -0.002783 0.002783 -0.000703 -In 10.24856 1.46203 7.3122 0.001431 0.001205 -0.001448 -In 7.31271 1.46203 10.24907 -0.001431 0.001205 0.001448 -In 1.46203 10.24856 7.3122 0.001205 0.001431 -0.001448 -In 1.46203 7.31271 10.24907 0.001205 -0.001431 0.001448 -In 4.39353 4.39353 4.39082 -0.002501 -0.002501 0.000715 -In 16.0902 13.16466 7.31893 0.006714 0.003551 -0.002526 -In 13.16466 16.0902 7.31893 0.003551 0.006714 -0.002526 -In 16.09966 7.31296 13.16885 0.000223 -0.003517 0.000979 -In 13.17685 7.30926 16.11255 0.002778 -0.001381 -0.000686 -In 7.31296 16.09966 13.16885 -0.003517 0.000223 0.000979 -In 7.30926 13.17685 16.11255 -0.001381 0.002778 -0.000686 -In 16.09966 10.24831 4.39242 0.000223 0.003517 -0.000979 -In 16.0902 4.39662 10.24235 0.006714 -0.003551 0.002526 -In 10.24831 16.09966 4.39242 0.003517 0.000223 -0.000979 -In 10.25201 4.38442 16.11255 0.001381 -0.002778 -0.000686 -In 4.39662 16.0902 10.24235 -0.003551 0.006714 0.002526 -In 4.38442 10.25201 16.11255 -0.002778 0.001381 -0.000686 -In 13.17685 10.25201 1.44872 0.002778 0.001381 0.000686 -In 10.25201 13.17685 1.44872 0.001381 0.002778 0.000686 -In 13.16466 1.47107 10.24235 0.003551 -0.006714 0.002526 -In 10.24831 1.46162 13.16885 0.003517 -0.000223 0.000979 -In 1.47107 13.16466 10.24235 -0.006714 0.003551 0.002526 -In 1.46162 10.24831 13.16885 -0.000223 0.003517 0.000979 -In 7.30926 4.38442 1.44872 -0.001381 -0.002778 0.000686 -In 7.31296 1.46162 4.39242 -0.003517 -0.000223 -0.000979 -In 4.38442 7.30926 1.44872 -0.002778 -0.001381 0.000686 -In 4.39662 1.47107 7.31893 -0.003551 -0.006714 -0.002526 -In 1.46162 7.31296 4.39242 -0.000223 -0.003517 -0.000979 -In 1.47107 4.39662 7.31893 -0.006714 -0.003551 -0.002526 -In 16.10288 13.18552 13.16018 -0.004267 -0.004951 0.005315 -In 13.18552 16.10288 13.16018 -0.004951 -0.004267 0.005315 -In 13.19165 13.19165 16.11564 -0.000512 -0.000512 -0.007949 -In 16.10288 4.37576 4.40109 -0.004267 0.004951 -0.005315 -In 4.37576 16.10288 4.40109 0.004951 -0.004267 -0.005315 -In 4.36963 4.36963 16.11564 0.000512 0.000512 -0.007949 -In 13.19165 4.36963 1.44563 -0.000512 0.000512 0.007949 -In 13.18552 1.45839 4.40109 -0.004951 0.004267 -0.005315 -In 4.36963 13.19165 1.44563 0.000512 -0.000512 0.007949 -In 1.45839 13.18552 4.40109 0.004267 -0.004951 -0.005315 -In 4.37576 1.45839 13.16018 0.004951 0.004267 0.005315 -In 1.45839 4.37576 13.16018 0.004267 0.004951 0.005315 -In 16.09691 16.09691 10.2378 0.002664 0.002664 0.00391 -In 16.12453 10.2593 16.11751 -0.00015 0.013729 -0.002559 -In 10.2593 16.12453 16.11751 0.013729 -0.00015 -0.002559 -In 16.12453 7.30198 1.44376 -0.00015 -0.013729 0.002559 -In 16.09691 1.46436 7.32347 0.002664 -0.002664 -0.00391 -In 7.30198 16.12453 1.44376 -0.013729 -0.00015 0.002559 -In 1.46436 16.09691 7.32347 -0.002664 0.002664 -0.00391 -In 7.30198 1.43675 16.11751 -0.013729 0.00015 -0.002559 -In 1.43675 7.30198 16.11751 0.00015 -0.013729 -0.002559 -In 10.2593 1.43675 1.44376 0.013729 0.00015 0.002559 -In 1.43675 10.2593 1.44376 0.00015 0.013729 0.002559 -In 1.46436 1.46436 10.2378 -0.002664 -0.002664 0.00391 -In 16.10014 16.10014 4.39949 0.001813 0.001813 -0.003686 -In 16.1033 4.37957 16.08518 0.003047 0.000542 0.004365 -In 16.1033 13.18171 1.47609 0.003047 -0.000542 -0.004365 -In 4.37957 16.1033 16.08518 0.000542 0.003047 0.004365 -In 13.18171 16.1033 1.47609 -0.000542 0.003047 -0.004365 -In 16.10014 1.46113 13.16178 0.001813 -0.001813 0.003686 -In 13.18171 1.45798 16.08518 -0.000542 -0.003047 0.004365 -In 1.46113 16.10014 13.16178 -0.001813 0.001813 0.003686 -In 1.45798 13.18171 16.08518 -0.003047 -0.000542 0.004365 -In 4.37957 1.45798 1.47609 0.000542 -0.003047 -0.004365 -In 1.45798 4.37957 1.47609 -0.003047 0.000542 -0.004365 -In 1.46113 1.46113 4.39949 -0.001813 -0.001813 -0.003686 -In 16.10163 16.10163 16.0971 -0.001113 -0.001113 -0.000565 -In 16.10163 1.45964 1.46417 -0.001113 0.001113 0.000565 -In 1.45964 16.10163 1.46417 0.001113 -0.001113 0.000565 -In 1.45964 1.45964 16.0971 0.001113 0.001113 -0.000565 -P 8.78064 8.78064 9.80924 0.0 0.0 -0.084684 -P 8.78064 8.78064 7.75204 0.0 0.0 0.084684 -P 11.69201 11.69201 8.76463 -0.003619 -0.003619 0.018372 -P 11.82187 8.78696 11.84494 -0.028555 -0.016523 -0.01662 -P 8.78696 11.82187 11.84494 -0.016523 -0.028555 -0.01662 -P 11.82187 8.77432 5.71633 -0.028555 0.016523 0.01662 -P 11.69201 5.86926 8.79665 -0.003619 0.003619 -0.018372 -P 8.77432 11.82187 5.71633 0.016523 -0.028555 0.01662 -P 8.77432 5.7394 11.84494 0.016523 0.028555 -0.01662 -P 5.86926 11.69201 8.79665 0.003619 -0.003619 -0.018372 -P 5.7394 8.77432 11.84494 0.028555 0.016523 -0.01662 -P 8.78696 5.7394 5.71633 -0.016523 0.028555 0.01662 -P 5.7394 8.78696 5.71633 0.028555 -0.016523 0.01662 -P 5.86926 5.86926 8.76463 0.003619 0.003619 0.018372 -P 14.64145 8.78064 8.78064 0.002815 0.0 0.0 -P 8.78064 14.64145 8.78064 0.0 0.002815 0.0 -P 8.78064 8.78064 14.64212 0.0 0.0 0.007709 -P 8.78064 8.78064 2.91915 0.0 0.0 -0.007709 -P 8.78064 2.91983 8.78064 0.0 -0.002815 0.0 -P 2.91983 8.78064 8.78064 -0.002815 0.0 0.0 -P 14.63724 11.71459 11.71065 -0.001664 -0.000803 0.003069 -P 11.71459 14.63724 11.71065 -0.000803 -0.001664 0.003069 -P 11.72853 11.72853 14.66467 -0.000901 -0.000901 -0.008352 -P 14.62363 11.70054 5.85982 0.004186 0.000765 -0.007358 -P 11.70054 14.62363 5.85982 0.000765 0.004186 -0.007358 -P 14.62363 5.86074 11.70146 0.004186 -0.000765 0.007358 -P 11.71251 5.84876 14.64857 0.004818 -0.004818 0.004545 -P 5.86074 14.62363 11.70146 -0.000765 0.004186 0.007358 -P 5.84876 11.71251 14.64857 -0.004818 0.004818 0.004545 -P 14.63724 5.84669 5.85063 -0.001664 0.000803 -0.003069 -P 11.71251 11.71251 2.9127 0.004818 0.004818 -0.004545 -P 11.70054 2.93765 11.70146 0.000765 -0.004186 0.007358 -P 5.84669 14.63724 5.85063 0.000803 -0.001664 -0.003069 -P 5.83275 5.83275 14.66467 0.000901 0.000901 -0.008352 -P 2.93765 11.70054 11.70146 -0.004186 0.000765 0.007358 -P 11.72853 5.83275 2.89661 -0.000901 0.000901 0.008352 -P 11.71459 2.92403 5.85063 -0.000803 0.001664 -0.003069 -P 5.83275 11.72853 2.89661 0.000901 -0.000901 0.008352 -P 2.92403 11.71459 5.85063 0.001664 -0.000803 -0.003069 -P 5.84669 2.92403 11.71065 0.000803 0.001664 0.003069 -P 2.92403 5.84669 11.71065 0.001664 0.000803 0.003069 -P 5.84876 5.84876 2.9127 -0.004818 -0.004818 -0.004545 -P 5.86074 2.93765 5.85982 -0.000765 -0.004186 -0.007358 -P 2.93765 5.86074 5.85982 -0.004186 -0.000765 -0.007358 -P 14.63034 14.63034 8.78267 0.003509 0.003509 -0.005282 -P 14.68778 8.7643 14.69184 -0.00891 -0.004991 -0.010146 -P 8.7643 14.68778 14.69184 -0.004991 -0.00891 -0.010146 -P 14.68778 8.79698 2.86943 -0.00891 0.004991 0.010146 -P 14.63034 2.93093 8.7786 0.003509 -0.003509 0.005282 -P 8.79698 14.68778 2.86943 0.004991 -0.00891 0.010146 -P 8.79698 2.8735 14.69184 0.004991 0.00891 -0.010146 -P 2.93093 14.63034 8.7786 -0.003509 0.003509 0.005282 -P 2.8735 8.79698 14.69184 0.00891 0.004991 -0.010146 -P 8.7643 2.8735 2.86943 -0.004991 0.00891 0.010146 -P 2.8735 8.7643 2.86943 0.00891 -0.004991 0.010146 -P 2.93093 2.93093 8.78267 -0.003509 -0.003509 -0.005282 -P 0.0 11.70669 8.78064 0.0 0.004654 0.0 -P 0.0 8.78064 11.70765 0.0 0.0 0.004463 -P 11.70669 0.0 8.78064 0.004654 0.0 0.0 -P 8.78064 0.0 11.70765 0.0 0.0 0.004463 -P 11.70838 8.78064 0.0 0.008642 0.0 0.0 -P 8.78064 11.70838 0.0 0.0 0.008642 0.0 -P 0.0 8.78064 5.85363 0.0 0.0 -0.004463 -P 0.0 5.85459 8.78064 0.0 -0.004654 0.0 -P 8.78064 0.0 5.85363 0.0 0.0 -0.004463 -P 5.85459 0.0 8.78064 -0.004654 0.0 0.0 -P 8.78064 5.85289 0.0 0.0 -0.008642 0.0 -P 5.85289 8.78064 0.0 -0.008642 0.0 0.0 -P 14.64238 14.64238 14.62939 -0.000465 -0.000465 0.001045 -P 14.63727 14.63727 2.93949 -8.0e-6 -8.0e-6 -0.001152 -P 14.63727 2.92401 14.62178 -8.0e-6 8.0e-6 0.001152 -P 2.92401 14.63727 14.62178 8.0e-6 -8.0e-6 0.001152 -P 14.64238 2.91889 2.93189 -0.000465 0.000465 -0.001045 -P 2.91889 14.64238 2.93189 0.000465 -0.000465 -0.001045 -P 2.91889 2.91889 14.62939 0.000465 0.000465 0.001045 -P 2.92401 2.92401 2.93949 8.0e-6 8.0e-6 -0.001152 -P 0.00611 14.6374 11.69527 -0.001049 -0.000216 0.000888 -P 17.55933 11.71814 14.62388 -0.001696 -0.001876 0.005179 -P 14.6374 0.00611 11.69527 -0.000216 -0.001049 0.000888 -P 14.65044 11.72119 0.00584 0.002496 -0.001604 -0.003255 -P 11.71814 17.55933 14.62388 -0.001876 -0.001696 0.005179 -P 11.72119 14.65044 0.00584 -0.001604 0.002496 -0.003255 -P 17.55517 14.6374 5.866 0.001049 -0.000216 -0.000888 -P 14.6374 17.55517 5.866 -0.000216 0.001049 -0.000888 -P 0.00195 5.84314 14.62388 0.001696 0.001876 0.005179 -P 14.65044 5.84008 17.55544 0.002496 0.001604 0.003255 -P 0.00195 11.71814 2.9374 0.001696 -0.001876 -0.005179 -P 5.84314 0.00195 14.62388 0.001876 0.001696 0.005179 -P 5.84008 14.65044 17.55544 0.001604 0.002496 0.003255 -P 11.71814 0.00195 2.9374 -0.001876 0.001696 -0.005179 -P 17.55517 2.92388 11.69527 0.001049 0.000216 0.000888 -P 11.72119 2.91083 17.55544 -0.001604 -0.002496 0.003255 -P 17.55933 5.84314 2.9374 -0.001696 0.001876 -0.005179 -P 2.92388 17.55517 11.69527 0.000216 0.001049 0.000888 -P 0.00611 2.92388 5.866 -0.001049 0.000216 -0.000888 -P 2.91083 11.72119 17.55544 -0.002496 -0.001604 0.003255 -P 5.84314 17.55933 2.9374 0.001876 -0.001696 -0.005179 -P 2.92388 0.00611 5.866 0.000216 -0.001049 -0.000888 -P 5.84008 2.91083 0.00584 0.001604 -0.002496 -0.003255 -P 2.91083 5.84008 0.00584 -0.002496 0.001604 -0.003255 -P 0.0 0.0 8.78064 0.0 0.0 0.0 -P 0.0 8.78064 0.0 0.0 0.0 0.0 -P 8.78064 0.0 0.0 0.0 0.0 0.0 -P 0.0 0.0 14.62878 0.0 0.0 -0.001136 -P 0.0 14.63786 0.0 0.0 0.00171 0.0 -P 14.63786 0.0 0.0 0.00171 0.0 0.0 -P 0.0 0.0 2.9325 0.0 0.0 0.001136 -P 0.0 2.92342 0.0 0.0 -0.00171 0.0 -P 2.92342 0.0 0.0 -0.00171 0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12591259 stress="-6.11305 0.0 0.0 0.0 -6.11305 0.0 0.0 0.0 -4.58146" pbc="T T T" -In 10.44027 10.44027 10.55134 0.010537 0.010537 0.00855 -In 10.44027 7.12101 7.00993 0.010537 -0.010537 -0.00855 -In 7.12101 10.44027 7.00993 -0.010537 0.010537 -0.00855 -In 7.12101 7.12101 10.55134 -0.010537 -0.010537 0.00855 -In 13.16745 10.21594 7.31126 -0.001891 0.006102 0.004157 -In 13.16745 7.34534 10.25002 -0.001891 -0.006102 -0.004157 -In 10.21594 13.16745 7.31126 0.006102 -0.001891 0.004157 -In 10.24568 7.3156 13.1908 0.000147 -0.000147 -0.000177 -In 7.34534 13.16745 10.25002 -0.006102 -0.001891 -0.004157 -In 7.3156 10.24568 13.1908 -0.000147 0.000147 -0.000177 -In 10.24568 10.24568 4.37048 0.000147 0.000147 0.000177 -In 10.21594 4.39383 10.25002 0.006102 0.001891 -0.004157 -In 4.39383 10.21594 10.25002 0.001891 0.006102 -0.004157 -In 7.3156 7.3156 4.37048 -0.000147 -0.000147 0.000177 -In 7.34534 4.39383 7.31126 -0.006102 0.001891 0.004157 -In 4.39383 7.34534 7.31126 0.001891 -0.006102 0.004157 -In 13.1672 13.1672 10.2364 -0.002216 -0.002216 0.000872 -In 13.25887 10.26442 13.26598 -0.003781 -0.001365 -0.002804 -In 10.26442 13.25887 13.26598 -0.001365 -0.003781 -0.002804 -In 13.25887 7.29685 4.2953 -0.003781 0.001365 0.002804 -In 13.1672 4.39407 7.32487 -0.002216 0.002216 -0.000872 -In 7.29685 13.25887 4.2953 0.001365 -0.003781 0.002804 -In 4.39407 13.1672 7.32487 0.002216 -0.002216 -0.000872 -In 7.29685 4.3024 13.26598 0.001365 0.003781 -0.002804 -In 4.3024 7.29685 13.26598 0.003781 0.001365 -0.002804 -In 10.26442 4.3024 4.2953 -0.001365 0.003781 0.002804 -In 4.3024 10.26442 4.2953 0.003781 -0.001365 0.002804 -In 4.39407 4.39407 10.2364 0.002216 0.002216 0.000872 -In 16.09961 10.24823 10.24914 0.000114 0.000244 0.000363 -In 10.24823 16.09961 10.24914 0.000244 0.000114 0.000363 -In 10.25085 10.25085 16.10074 -0.000301 -0.000301 -0.001194 -In 16.09961 7.31305 7.31213 0.000114 -0.000244 -0.000363 -In 13.16935 13.16935 4.38966 -0.001346 -0.001346 0.000372 -In 13.16935 4.39193 13.17162 -0.001346 0.001346 -0.000372 -In 7.31305 16.09961 7.31213 -0.000244 0.000114 -0.000363 -In 7.31043 7.31043 16.10074 0.000301 0.000301 -0.001194 -In 4.39193 13.16935 13.17162 0.001346 -0.001346 -0.000372 -In 10.25085 7.31043 1.46053 -0.000301 0.000301 0.001194 -In 7.31043 10.25085 1.46053 0.000301 -0.000301 0.001194 -In 10.24823 1.46166 7.31213 0.000244 -0.000114 -0.000363 -In 7.31305 1.46166 10.24914 -0.000244 -0.000114 0.000363 -In 1.46166 10.24823 7.31213 -0.000114 0.000244 -0.000363 -In 1.46166 7.31305 10.24914 -0.000114 -0.000244 0.000363 -In 4.39193 4.39193 4.38966 0.001346 0.001346 0.000372 -In 16.09245 13.16687 7.31792 0.002709 -0.002152 -0.001997 -In 13.16687 16.09245 7.31792 -0.002152 0.002709 -0.001997 -In 16.09981 7.31284 13.17025 0.001422 -0.000941 -0.001199 -In 13.17897 7.30884 16.11164 -0.002896 -0.000115 0.000486 -In 7.31284 16.09981 13.17025 -0.000941 0.001422 -0.001199 -In 7.30884 13.17897 16.11164 -0.000115 -0.002896 0.000486 -In 16.09981 10.24843 4.39102 0.001422 0.000941 0.001199 -In 16.09245 4.39441 10.24336 0.002709 0.002152 0.001997 -In 10.24843 16.09981 4.39102 0.000941 0.001422 0.001199 -In 10.25244 4.38231 16.11164 0.000115 0.002896 0.000486 -In 4.39441 16.09245 10.24336 0.002152 0.002709 0.001997 -In 4.38231 10.25244 16.11164 0.002896 0.000115 0.000486 -In 13.17897 10.25244 1.44963 -0.002896 0.000115 -0.000486 -In 10.25244 13.17897 1.44963 0.000115 -0.002896 -0.000486 -In 13.16687 1.46883 10.24336 -0.002152 -0.002709 0.001997 -In 10.24843 1.46146 13.17025 0.000941 -0.001422 -0.001199 -In 1.46883 13.16687 10.24336 -0.002709 -0.002152 0.001997 -In 1.46146 10.24843 13.17025 -0.001422 0.000941 -0.001199 -In 7.30884 4.38231 1.44963 -0.000115 0.002896 -0.000486 -In 7.31284 1.46146 4.39102 -0.000941 -0.001422 0.001199 -In 4.38231 7.30884 1.44963 0.002896 -0.000115 -0.000486 -In 4.39441 1.46883 7.31792 0.002152 -0.002709 -0.001997 -In 1.46146 7.31284 4.39102 -0.001422 -0.000941 0.001199 -In 1.46883 4.39441 7.31792 -0.002709 0.002152 -0.001997 -In 16.1023 13.18414 13.1626 0.001666 -0.00244 0.001078 -In 13.18414 16.1023 13.1626 -0.00244 0.001666 0.001078 -In 13.19107 13.19107 16.11355 -0.004154 -0.004154 -0.001318 -In 16.1023 4.37713 4.39868 0.001666 0.00244 -0.001078 -In 4.37713 16.1023 4.39868 0.00244 0.001666 -0.001078 -In 4.37021 4.37021 16.11355 0.004154 0.004154 -0.001318 -In 13.19107 4.37021 1.44772 -0.004154 0.004154 0.001318 -In 13.18414 1.45897 4.39868 -0.00244 -0.001666 -0.001078 -In 4.37021 13.19107 1.44772 0.004154 -0.004154 0.001318 -In 1.45897 13.18414 4.39868 -0.001666 -0.00244 -0.001078 -In 4.37713 1.45897 13.1626 0.00244 -0.001666 0.001078 -In 1.45897 4.37713 13.1626 -0.001666 0.00244 0.001078 -In 16.09738 16.09738 10.23881 0.004097 0.004097 0.00155 -In 16.12344 10.259 16.11633 0.000568 -0.000204 0.000446 -In 10.259 16.12344 16.11633 -0.000204 0.000568 0.000446 -In 16.12344 7.30227 1.44494 0.000568 0.000204 -0.000446 -In 16.09738 1.46389 7.32247 0.004097 -0.004097 -0.00155 -In 7.30227 16.12344 1.44494 0.000204 0.000568 -0.000446 -In 1.46389 16.09738 7.32247 -0.004097 0.004097 -0.00155 -In 7.30227 1.43784 16.11633 0.000204 -0.000568 0.000446 -In 1.43784 7.30227 16.11633 -0.000568 0.000204 0.000446 -In 10.259 1.43784 1.44494 -0.000204 -0.000568 -0.000446 -In 1.43784 10.259 1.44494 -0.000568 -0.000204 -0.000446 -In 1.46389 1.46389 10.23881 -0.004097 -0.004097 0.00155 -In 16.10027 16.10027 4.39807 0.000499 0.000499 -0.000992 -In 16.1035 4.3793 16.08729 0.000409 0.002336 0.001815 -In 16.1035 13.18197 1.47398 0.000409 -0.002336 -0.001815 -In 4.3793 16.1035 16.08729 0.002336 0.000409 0.001815 -In 13.18197 16.1035 1.47398 -0.002336 0.000409 -0.001815 -In 16.10027 1.461 13.16321 0.000499 -0.000499 0.000992 -In 13.18197 1.45777 16.08729 -0.002336 -0.000409 0.001815 -In 1.461 16.10027 13.16321 -0.000499 0.000499 0.000992 -In 1.45777 13.18197 16.08729 -0.000409 -0.002336 0.001815 -In 4.3793 1.45777 1.47398 0.002336 -0.000409 -0.001815 -In 1.45777 4.3793 1.47398 -0.000409 0.002336 -0.001815 -In 1.461 1.461 4.39807 -0.000499 -0.000499 -0.000992 -In 16.10162 16.10162 16.09684 0.000199 0.000199 0.000571 -In 16.10162 1.45965 1.46443 0.000199 -0.000199 -0.000571 -In 1.45965 16.10162 1.46443 -0.000199 0.000199 -0.000571 -In 1.45965 1.45965 16.09684 -0.000199 -0.000199 0.000571 -P 8.78064 8.78064 9.80736 -0.0 -0.0 -0.000249 -P 8.78064 8.78064 7.75391 -0.0 -0.0 0.000249 -P 11.69606 11.69606 8.76904 0.001961 0.001961 0.003169 -P 11.82013 8.78162 11.84132 -0.007637 0.007212 -0.005466 -P 8.78162 11.82013 11.84132 0.007212 -0.007637 -0.005466 -P 11.82013 8.77966 5.71995 -0.007637 -0.007212 0.005466 -P 11.69606 5.86522 8.79224 0.001961 -0.001961 -0.003169 -P 8.77966 11.82013 5.71995 -0.007212 -0.007637 0.005466 -P 8.77966 5.74114 11.84132 -0.007212 0.007637 -0.005466 -P 5.86522 11.69606 8.79224 -0.001961 0.001961 -0.003169 -P 5.74114 8.77966 11.84132 0.007637 -0.007212 -0.005466 -P 8.78162 5.74114 5.71995 0.007212 0.007637 0.005466 -P 5.74114 8.78162 5.71995 0.007637 0.007212 0.005466 -P 5.86522 5.86522 8.76904 -0.001961 -0.001961 0.003169 -P 14.64139 8.78064 8.78064 0.003228 -0.0 0.0 -P 8.78064 14.64139 8.78064 -0.0 0.003228 0.0 -P 8.78064 8.78064 14.64531 -0.0 -0.0 0.000757 -P 8.78064 8.78064 2.91596 -0.0 -0.0 -0.000757 -P 8.78064 2.91989 8.78064 -0.0 -0.003228 0.0 -P 2.91989 8.78064 8.78064 -0.003228 -0.0 0.0 -P 14.63798 11.71437 11.71142 0.003251 0.001356 0.000297 -P 11.71437 14.63798 11.71142 0.001356 0.003251 0.000297 -P 11.72747 11.72747 14.6628 0.00031 0.00031 -0.000773 -P 14.62595 11.70252 5.85809 0.002892 0.004423 -0.000574 -P 11.70252 14.62595 5.85809 0.004423 0.002892 -0.000574 -P 14.62595 5.85876 11.70319 0.002892 -0.004423 0.000574 -P 11.71363 5.84765 14.64916 0.003402 -0.003402 0.003203 -P 5.85876 14.62595 11.70319 -0.004423 0.002892 0.000574 -P 5.84765 11.71363 14.64916 -0.003402 0.003402 0.003203 -P 14.63798 5.8469 5.84986 0.003251 -0.001356 -0.000297 -P 11.71363 11.71363 2.91211 0.003402 0.003402 -0.003203 -P 11.70252 2.93532 11.70319 0.004423 -0.002892 0.000574 -P 5.8469 14.63798 5.84986 -0.001356 0.003251 -0.000297 -P 5.83381 5.83381 14.6628 -0.00031 -0.00031 -0.000773 -P 2.93532 11.70252 11.70319 -0.002892 0.004423 0.000574 -P 11.72747 5.83381 2.89848 0.00031 -0.00031 0.000773 -P 11.71437 2.9233 5.84986 0.001356 -0.003251 -0.000297 -P 5.83381 11.72747 2.89848 -0.00031 0.00031 0.000773 -P 2.9233 11.71437 5.84986 -0.003251 0.001356 -0.000297 -P 5.8469 2.9233 11.71142 -0.001356 -0.003251 0.000297 -P 2.9233 5.8469 11.71142 -0.003251 -0.001356 0.000297 -P 5.84765 5.84765 2.91211 -0.003402 -0.003402 -0.003203 -P 5.85876 2.93532 5.85809 -0.004423 -0.002892 -0.000574 -P 2.93532 5.85876 5.85809 -0.002892 -0.004423 -0.000574 -P 14.63216 14.63216 8.78171 0.002277 0.002277 -0.002589 -P 14.68527 8.76552 14.68852 0.000911 -0.000622 0.000222 -P 8.76552 14.68527 14.68852 -0.000622 0.000911 0.000222 -P 14.68527 8.79576 2.87275 0.000911 0.000622 -0.000222 -P 14.63216 2.92912 8.77956 0.002277 -0.002277 0.002589 -P 8.79576 14.68527 2.87275 0.000622 0.000911 -0.000222 -P 8.79576 2.87601 14.68852 0.000622 -0.000911 0.000222 -P 2.92912 14.63216 8.77956 -0.002277 0.002277 0.002589 -P 2.87601 8.79576 14.68852 -0.000911 0.000622 0.000222 -P 8.76552 2.87601 2.87275 -0.000622 -0.000911 -0.000222 -P 2.87601 8.76552 2.87275 -0.000911 -0.000622 -0.000222 -P 2.92912 2.92912 8.78171 -0.002277 -0.002277 -0.002589 -P 0.0 11.70745 8.78064 -0.0 0.002384 0.0 -P 0.0 8.78064 11.70884 -0.0 -0.0 0.001208 -P 11.70745 0.0 8.78064 0.002384 -0.0 0.0 -P 8.78064 0.0 11.70884 -0.0 -0.0 0.001208 -P 11.711 8.78064 -0.0 0.005339 -0.0 0.0 -P 8.78064 11.711 -0.0 -0.0 0.005339 0.0 -P 0.0 8.78064 5.85244 -0.0 -0.0 -0.001208 -P 0.0 5.85382 8.78064 -0.0 -0.002384 0.0 -P 8.78064 0.0 5.85244 -0.0 -0.0 -0.001208 -P 5.85382 0.0 8.78064 -0.002384 -0.0 0.0 -P 8.78064 5.85028 -0.0 -0.0 -0.005339 0.0 -P 5.85028 8.78064 -0.0 -0.005339 -0.0 0.0 -P 14.6423 14.6423 14.63001 -0.000163 -0.000163 0.000597 -P 14.63789 14.63789 2.93739 0.000245 0.000245 -0.00087 -P 14.63789 2.92339 14.62388 0.000245 -0.000245 0.00087 -P 2.92339 14.63789 14.62388 -0.000245 0.000245 0.00087 -P 14.6423 2.91897 2.93126 -0.000163 0.000163 -0.000597 -P 2.91897 14.6423 2.93126 0.000163 -0.000163 -0.000597 -P 2.91897 2.91897 14.63001 0.000163 0.000163 0.000597 -P 2.92339 2.92339 2.93739 -0.000245 -0.000245 -0.00087 -P 0.00468 14.63779 11.69755 -0.000623 -0.000583 0.00175 -P 17.55971 11.71804 14.62588 0.00132 -0.000121 0.00094 -P 14.63779 0.00468 11.69755 -0.000583 -0.000623 0.00175 -P 14.65049 11.72124 0.00436 -0.001412 -0.000349 -0.000873 -P 11.71804 17.55971 14.62588 -0.000121 0.00132 0.00094 -P 11.72124 14.65049 0.00436 -0.000349 -0.001412 -0.000873 -P 17.5566 14.63779 5.86373 0.000623 -0.000583 -0.00175 -P 14.63779 17.5566 5.86373 -0.000583 0.000623 -0.00175 -P 0.00157 5.84324 14.62588 -0.00132 0.000121 0.00094 -P 14.65049 5.84003 17.55691 -0.001412 0.000349 0.000873 -P 0.00157 11.71804 2.9354 -0.00132 -0.000121 -0.00094 -P 5.84324 0.00157 14.62588 0.000121 -0.00132 0.00094 -P 5.84003 14.65049 17.55691 0.000349 -0.001412 0.000873 -P 11.71804 0.00157 2.9354 -0.000121 -0.00132 -0.00094 -P 17.5566 2.92349 11.69755 0.000623 0.000583 0.00175 -P 11.72124 2.91079 17.55691 -0.000349 0.001412 0.000873 -P 17.55971 5.84324 2.9354 0.00132 0.000121 -0.00094 -P 2.92349 17.5566 11.69755 0.000583 0.000623 0.00175 -P 0.00468 2.92349 5.86373 -0.000623 0.000583 -0.00175 -P 2.91079 11.72124 17.55691 0.001412 -0.000349 0.000873 -P 5.84324 17.55971 2.9354 0.000121 0.00132 -0.00094 -P 2.92349 0.00468 5.86373 0.000583 -0.000623 -0.00175 -P 5.84003 2.91079 0.00436 0.000349 0.001412 -0.000873 -P 2.91079 5.84003 0.00436 0.001412 0.000349 -0.000873 -P 0.0 0.0 8.78064 -0.0 -0.0 0.0 -P 0.0 8.78064 -0.0 -0.0 -0.0 0.0 -P 8.78064 0.0 -0.0 -0.0 -0.0 0.0 -P 0.0 0.0 14.62933 -0.0 -0.0 1.9e-5 -P 0.0 14.63894 -0.0 -0.0 0.000975 0.0 -P 14.63894 0.0 -0.0 0.000975 -0.0 0.0 -P 0.0 0.0 2.93195 -0.0 -0.0 -1.9e-5 -P 0.0 2.92233 -0.0 -0.0 -0.000975 0.0 -P 2.92233 0.0 -0.0 -0.000975 -0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12602943 stress="-6.10081 0.0 -0.0 0.0 -6.10081 -0.0 -0.0 -0.0 -4.60134" pbc="T T T" -In 10.43982 10.43982 10.55088 0.016576 0.016576 0.009224 -In 10.43982 7.12145 7.01039 0.016576 -0.016576 -0.009224 -In 7.12145 10.43982 7.01039 -0.016576 0.016576 -0.009224 -In 7.12145 7.12145 10.55088 -0.016576 -0.016576 0.009224 -In 13.16815 10.21745 7.31192 -0.003209 0.002404 0.001044 -In 13.16815 7.34383 10.24936 -0.003209 -0.002404 -0.001044 -In 10.21745 13.16815 7.31192 0.002404 -0.003209 0.001044 -In 10.24571 7.31556 13.19137 0.000558 -0.000558 -0.000361 -In 7.34383 13.16815 10.24936 -0.002404 -0.003209 -0.001044 -In 7.31556 10.24571 13.19137 -0.000558 0.000558 -0.000361 -In 10.24571 10.24571 4.36991 0.000558 0.000558 0.000361 -In 10.21745 4.39313 10.24936 0.002404 0.003209 -0.001044 -In 4.39313 10.21745 10.24936 0.003209 0.002404 -0.001044 -In 7.31556 7.31556 4.36991 -0.000558 -0.000558 0.000361 -In 7.34383 4.39313 7.31192 -0.002404 0.003209 0.001044 -In 4.39313 7.34383 7.31192 0.003209 -0.002404 0.001044 -In 13.16841 13.16841 10.23726 -0.001525 -0.001525 -0.001341 -In 13.25787 10.26413 13.26489 -0.000528 -0.002784 -0.001715 -In 10.26413 13.25787 13.26489 -0.002784 -0.000528 -0.001715 -In 13.25787 7.29715 4.29639 -0.000528 0.002784 0.001715 -In 13.16841 4.39286 7.32401 -0.001525 0.001525 0.001341 -In 7.29715 13.25787 4.29639 0.002784 -0.000528 0.001715 -In 4.39286 13.16841 7.32401 0.001525 -0.001525 0.001341 -In 7.29715 4.30341 13.26489 0.002784 0.000528 -0.001715 -In 4.30341 7.29715 13.26489 0.000528 0.002784 -0.001715 -In 10.26413 4.30341 4.29639 -0.002784 0.000528 0.001715 -In 4.30341 10.26413 4.29639 0.000528 -0.002784 0.001715 -In 4.39286 4.39286 10.23726 0.001525 0.001525 -0.001341 -In 16.0997 10.24807 10.24907 0.001694 0.001432 0.001111 -In 10.24807 16.0997 10.24907 0.001432 0.001694 0.001111 -In 10.25102 10.25102 16.10135 -0.000369 -0.000369 -0.001467 -In 16.0997 7.3132 7.3122 0.001694 -0.001432 -0.001111 -In 13.16958 13.16958 4.38933 0.000736 0.000736 0.000427 -In 13.16958 4.3917 13.17194 0.000736 -0.000736 -0.000427 -In 7.3132 16.0997 7.3122 -0.001432 0.001694 -0.001111 -In 7.31026 7.31026 16.10135 0.000369 0.000369 -0.001467 -In 4.3917 13.16958 13.17194 -0.000736 0.000736 -0.000427 -In 10.25102 7.31026 1.45992 -0.000369 0.000369 0.001467 -In 7.31026 10.25102 1.45992 0.000369 -0.000369 0.001467 -In 10.24807 1.46158 7.3122 0.001432 -0.001694 -0.001111 -In 7.3132 1.46158 10.24907 -0.001432 -0.001694 0.001111 -In 1.46158 10.24807 7.3122 -0.001694 0.001432 -0.001111 -In 1.46158 7.3132 10.24907 -0.001694 -0.001432 0.001111 -In 4.3917 4.3917 4.38933 -0.000736 -0.000736 0.000427 -In 16.09311 13.16718 7.31759 0.002498 0.000619 -0.000876 -In 13.16718 16.09311 7.31759 0.000619 0.002498 -0.000876 -In 16.0999 7.31284 13.17048 0.001174 -0.001111 -0.000952 -In 13.17917 7.30875 16.1114 0.000375 0.000152 0.001145 -In 7.31284 16.0999 13.17048 -0.001111 0.001174 -0.000952 -In 7.30875 13.17917 16.1114 0.000152 0.000375 0.001145 -In 16.0999 10.24844 4.39079 0.001174 0.001111 0.000952 -In 16.09311 4.39409 10.24368 0.002498 -0.000619 0.000876 -In 10.24844 16.0999 4.39079 0.001111 0.001174 0.000952 -In 10.25252 4.38211 16.1114 -0.000152 -0.000375 0.001145 -In 4.39409 16.09311 10.24368 -0.000619 0.002498 0.000876 -In 4.38211 10.25252 16.1114 -0.000375 -0.000152 0.001145 -In 13.17917 10.25252 1.44988 0.000375 -0.000152 -0.001145 -In 10.25252 13.17917 1.44988 -0.000152 0.000375 -0.001145 -In 13.16718 1.46816 10.24368 0.000619 -0.002498 0.000876 -In 10.24844 1.46138 13.17048 0.001111 -0.001174 -0.000952 -In 1.46816 13.16718 10.24368 -0.002498 0.000619 0.000876 -In 1.46138 10.24844 13.17048 -0.001174 0.001111 -0.000952 -In 7.30875 4.38211 1.44988 0.000152 -0.000375 -0.001145 -In 7.31284 1.46138 4.39079 -0.001111 -0.001174 0.000952 -In 4.38211 7.30875 1.44988 -0.000375 0.000152 -0.001145 -In 4.39409 1.46816 7.31759 -0.000619 -0.002498 -0.000876 -In 1.46138 7.31284 4.39079 -0.001174 -0.001111 0.000952 -In 1.46816 4.39409 7.31759 -0.002498 -0.000619 -0.000876 -In 16.10238 13.18366 13.16317 0.001915 0.000181 0.001979 -In 13.18366 16.10238 13.16317 0.000181 0.001915 0.001979 -In 13.19055 13.19055 16.11309 -0.001762 -0.001762 -0.000828 -In 16.10238 4.37761 4.39811 0.001915 -0.000181 -0.001979 -In 4.37761 16.10238 4.39811 -0.000181 0.001915 -0.001979 -In 4.37073 4.37073 16.11309 0.001762 0.001762 -0.000828 -In 13.19055 4.37073 1.44818 -0.001762 0.001762 0.000828 -In 13.18366 1.45889 4.39811 0.000181 -0.001915 -0.001979 -In 4.37073 13.19055 1.44818 0.001762 -0.001762 0.000828 -In 1.45889 13.18366 4.39811 -0.001915 0.000181 -0.001979 -In 4.37761 1.45889 13.16317 -0.000181 -0.001915 0.001979 -In 1.45889 4.37761 13.16317 -0.001915 -0.000181 0.001979 -In 16.09773 16.09773 10.23913 0.002996 0.002996 0.001229 -In 16.12328 10.25858 16.11621 0.000527 0.001015 0.000483 -In 10.25858 16.12328 16.11621 0.001015 0.000527 0.000483 -In 16.12328 7.30269 1.44506 0.000527 -0.001015 -0.000483 -In 16.09773 1.46354 7.32215 0.002996 -0.002996 -0.001229 -In 7.30269 16.12328 1.44506 -0.001015 0.000527 -0.000483 -In 1.46354 16.09773 7.32215 -0.002996 0.002996 -0.001229 -In 7.30269 1.438 16.11621 -0.001015 -0.000527 0.000483 -In 1.438 7.30269 16.11621 -0.000527 -0.001015 0.000483 -In 10.25858 1.438 1.44506 0.001015 -0.000527 -0.000483 -In 1.438 10.25858 1.44506 -0.000527 0.001015 -0.000483 -In 1.46354 1.46354 10.23913 -0.002996 -0.002996 0.001229 -In 16.10032 16.10032 4.39767 1.0e-5 1.0e-5 -0.000395 -In 16.1035 4.37942 16.08791 -0.000297 0.000909 0.001298 -In 16.1035 13.18185 1.47337 -0.000297 -0.000909 -0.001298 -In 4.37942 16.1035 16.08791 0.000909 -0.000297 0.001298 -In 13.18185 16.1035 1.47337 -0.000909 -0.000297 -0.001298 -In 16.10032 1.46096 13.16361 1.0e-5 -1.0e-5 0.000395 -In 13.18185 1.45778 16.08791 -0.000909 0.000297 0.001298 -In 1.46096 16.10032 13.16361 -1.0e-5 1.0e-5 0.000395 -In 1.45778 13.18185 16.08791 0.000297 -0.000909 0.001298 -In 4.37942 1.45778 1.47337 0.000909 0.000297 -0.001298 -In 1.45778 4.37942 1.47337 0.000297 0.000909 -0.001298 -In 1.46096 1.46096 4.39767 -1.0e-5 -1.0e-5 -0.000395 -In 16.10168 16.10168 16.09685 -5.1e-5 -5.1e-5 0.00013 -In 16.10168 1.45959 1.46443 -5.1e-5 5.1e-5 -0.00013 -In 1.45959 16.10168 1.46443 5.1e-5 -5.1e-5 -0.00013 -In 1.45959 1.45959 16.09685 5.1e-5 5.1e-5 0.00013 -P 8.78064 8.78064 9.80836 0.0 -0.0 -0.040238 -P 8.78064 8.78064 7.75291 0.0 -0.0 0.040238 -P 11.69705 11.69705 8.77038 0.00083 0.00083 0.001596 -P 11.81963 8.78078 11.84029 -0.003349 0.005867 -0.004801 -P 8.78078 11.81963 11.84029 0.005867 -0.003349 -0.004801 -P 11.81963 8.7805 5.72099 -0.003349 -0.005867 0.004801 -P 11.69705 5.86423 8.7909 0.00083 -0.00083 -0.001596 -P 8.7805 11.81963 5.72099 -0.005867 -0.003349 0.004801 -P 8.7805 5.74165 11.84029 -0.005867 0.003349 -0.004801 -P 5.86423 11.69705 8.7909 -0.00083 0.00083 -0.001596 -P 5.74165 8.7805 11.84029 0.003349 -0.005867 -0.004801 -P 8.78078 5.74165 5.72099 0.005867 0.003349 0.004801 -P 5.74165 8.78078 5.72099 0.003349 0.005867 0.004801 -P 5.86423 5.86423 8.77038 -0.00083 -0.00083 0.001596 -P 14.64171 8.78064 8.78064 0.000174 -0.0 0.0 -P 8.78064 14.64171 8.78064 0.0 0.000174 0.0 -P 8.78064 8.78064 14.6462 0.0 -0.0 -0.001343 -P 8.78064 8.78064 2.91508 0.0 -0.0 0.001343 -P 8.78064 2.91956 8.78064 0.0 -0.000174 0.0 -P 2.91956 8.78064 8.78064 -0.000174 -0.0 0.0 -P 14.63848 11.71431 11.71163 0.001014 0.000782 -0.000171 -P 11.71431 14.63848 11.71163 0.000782 0.001014 -0.000171 -P 11.72714 11.72714 14.66221 -0.000427 -0.000427 -6.2e-5 -P 14.62676 11.70335 5.8578 -0.000822 0.000832 -0.000288 -P 11.70335 14.62676 5.8578 0.000832 -0.000822 -0.000288 -P 14.62676 5.85793 11.70348 -0.000822 -0.000832 0.000288 -P 11.71405 5.84723 14.64953 0.000649 -0.000649 -1.9e-5 -P 5.85793 14.62676 11.70348 -0.000832 -0.000822 0.000288 -P 5.84723 11.71405 14.64953 -0.000649 0.000649 -1.9e-5 -P 14.63848 5.84696 5.84964 0.001014 -0.000782 0.000171 -P 11.71405 11.71405 2.91175 0.000649 0.000649 1.9e-5 -P 11.70335 2.93452 11.70348 0.000832 0.000822 0.000288 -P 5.84696 14.63848 5.84964 -0.000782 0.001014 0.000171 -P 5.83414 5.83414 14.66221 0.000427 0.000427 -6.2e-5 -P 2.93452 11.70335 11.70348 0.000822 0.000832 0.000288 -P 11.72714 5.83414 2.89906 -0.000427 0.000427 6.2e-5 -P 11.71431 2.9228 5.84964 0.000782 -0.001014 0.000171 -P 5.83414 11.72714 2.89906 0.000427 -0.000427 6.2e-5 -P 2.9228 11.71431 5.84964 -0.001014 0.000782 0.000171 -P 5.84696 2.9228 11.71163 -0.000782 -0.001014 -0.000171 -P 2.9228 5.84696 11.71163 -0.001014 -0.000782 -0.000171 -P 5.84723 5.84723 2.91175 -0.000649 -0.000649 1.9e-5 -P 5.85793 2.93452 5.8578 -0.000832 0.000822 -0.000288 -P 2.93452 5.85793 5.8578 0.000822 -0.000832 -0.000288 -P 14.63302 14.63302 8.78122 -0.000676 -0.000676 -0.000684 -P 14.68496 8.76582 14.68798 -0.000515 -0.001552 -0.000242 -P 8.76582 14.68496 14.68798 -0.001552 -0.000515 -0.000242 -P 14.68496 8.79545 2.87329 -0.000515 0.001552 0.000242 -P 14.63302 2.92826 8.78006 -0.000676 0.000676 0.000684 -P 8.79545 14.68496 2.87329 0.001552 -0.000515 0.000242 -P 8.79545 2.87632 14.68798 0.001552 0.000515 -0.000242 -P 2.92826 14.63302 8.78006 0.000676 -0.000676 0.000684 -P 2.87632 8.79545 14.68798 0.000515 0.001552 -0.000242 -P 8.76582 2.87632 2.87329 -0.001552 0.000515 0.000242 -P 2.87632 8.76582 2.87329 0.000515 -0.001552 0.000242 -P 2.92826 2.92826 8.78122 0.000676 0.000676 -0.000684 -P 0.0 11.70777 8.78064 0.0 -0.000737 0.0 -P 0.0 8.78064 11.70912 0.0 -0.0 -0.000434 -P 11.70777 0.0 8.78064 -0.000737 -0.0 0.0 -P 8.78064 0.0 11.70912 0.0 -0.0 -0.000434 -P 11.71194 8.78064 -0.0 -0.000181 -0.0 0.0 -P 8.78064 11.71194 -0.0 0.0 -0.000181 0.0 -P 0.0 8.78064 5.85216 0.0 -0.0 0.000434 -P 0.0 5.8535 8.78064 0.0 0.000737 0.0 -P 8.78064 0.0 5.85216 0.0 -0.0 0.000434 -P 5.8535 0.0 8.78064 0.000737 -0.0 0.0 -P 8.78064 5.84933 -0.0 0.0 0.000181 0.0 -P 5.84933 8.78064 -0.0 0.000181 -0.0 0.0 -P 14.64233 14.64233 14.63028 -0.001926 -0.001926 -0.000229 -P 14.63814 14.63814 2.93673 -0.001585 -0.001585 0.000129 -P 14.63814 2.92313 14.62455 -0.001585 0.001585 -0.000129 -P 2.92313 14.63814 14.62455 0.001585 -0.001585 -0.000129 -P 14.64233 2.91894 2.93099 -0.001926 0.001926 0.000229 -P 2.91894 14.64233 2.93099 0.001926 -0.001926 0.000229 -P 2.91894 2.91894 14.63028 0.001926 0.001926 -0.000229 -P 2.92313 2.92313 2.93673 0.001585 0.001585 0.000129 -P 0.00432 14.63798 11.69818 7.8e-5 -0.001703 0.001429 -P 17.55993 11.71792 14.62656 0.001049 -0.000661 -0.000776 -P 14.63798 0.00432 11.69818 -0.001703 7.8e-5 0.001429 -P 14.65049 11.72111 0.00396 -0.003264 -0.000895 -0.000217 -P 11.71792 17.55993 14.62656 -0.000661 0.001049 -0.000776 -P 11.72111 14.65049 0.00396 -0.000895 -0.003264 -0.000217 -P 17.55695 14.63798 5.8631 -7.8e-5 -0.001703 -0.001429 -P 14.63798 17.55695 5.8631 -0.001703 -7.8e-5 -0.001429 -P 0.00135 5.84335 14.62656 -0.001049 0.000661 -0.000776 -P 14.65049 5.84016 17.55732 -0.003264 0.000895 0.000217 -P 0.00135 11.71792 2.93471 -0.001049 -0.000661 0.000776 -P 5.84335 0.00135 14.62656 0.000661 -0.001049 -0.000776 -P 5.84016 14.65049 17.55732 0.000895 -0.003264 0.000217 -P 11.71792 0.00135 2.93471 -0.000661 -0.001049 0.000776 -P 17.55695 2.92329 11.69818 -7.8e-5 0.001703 0.001429 -P 11.72111 2.91079 17.55732 -0.000895 0.003264 0.000217 -P 17.55993 5.84335 2.93471 0.001049 0.000661 0.000776 -P 2.92329 17.55695 11.69818 0.001703 -7.8e-5 0.001429 -P 0.00432 2.92329 5.8631 7.8e-5 0.001703 -0.001429 -P 2.91079 11.72111 17.55732 0.003264 -0.000895 0.000217 -P 5.84335 17.55993 2.93471 0.000661 0.001049 0.000776 -P 2.92329 0.00432 5.8631 0.001703 7.8e-5 -0.001429 -P 5.84016 2.91079 0.00396 0.000895 0.003264 -0.000217 -P 2.91079 5.84016 0.00396 0.003264 0.000895 -0.000217 -P 0.0 0.0 8.78064 0.0 -0.0 0.0 -P 0.0 8.78064 -0.0 0.0 -0.0 0.0 -P 8.78064 0.0 -0.0 0.0 -0.0 0.0 -P 0.0 0.0 14.62943 0.0 -0.0 0.000734 -P 0.0 14.63926 -0.0 0.0 -0.000658 0.0 -P 14.63926 0.0 -0.0 -0.000658 -0.0 0.0 -P 0.0 0.0 2.93184 0.0 -0.0 -0.000734 -P 0.0 2.92201 -0.0 0.0 0.000658 0.0 -P 2.92201 0.0 -0.0 0.000658 -0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12338952 stress="-6.13467 0.0 0.0 0.0 -6.13467 -0.0 0.0 -0.0 -4.55727" pbc="T T T" -In 10.43864 10.43864 10.55004 0.021335 0.021335 0.020488 -In 10.43864 7.12264 7.01124 0.021335 -0.021335 -0.020488 -In 7.12264 10.43864 7.01124 -0.021335 0.021335 -0.020488 -In 7.12264 7.12264 10.55004 -0.021335 -0.021335 0.020488 -In 13.16481 10.21115 7.30993 0.003217 0.011891 0.002968 -In 13.16481 7.35013 10.25134 0.003217 -0.011891 -0.002968 -In 10.21115 13.16481 7.30993 0.011891 0.003217 0.002968 -In 10.24575 7.31553 13.1884 -0.000295 0.000295 0.002868 -In 7.35013 13.16481 10.25134 -0.011891 0.003217 -0.002968 -In 7.31553 10.24575 13.1884 0.000295 -0.000295 0.002868 -In 10.24575 10.24575 4.37288 -0.000295 -0.000295 -0.002868 -In 10.21115 4.39646 10.25134 0.011891 -0.003217 -0.002968 -In 4.39646 10.21115 10.25134 -0.003217 0.011891 -0.002968 -In 7.31553 7.31553 4.37288 0.000295 0.000295 -0.002868 -In 7.35013 4.39646 7.30993 -0.011891 -0.003217 0.002968 -In 4.39646 7.35013 7.30993 -0.003217 -0.011891 0.002968 -In 13.16296 13.16296 10.23328 0.002703 0.002703 0.007112 -In 13.26229 10.26483 13.26997 -0.0069 0.004717 -0.006544 -In 10.26483 13.26229 13.26997 0.004717 -0.0069 -0.006544 -In 13.26229 7.29645 4.29131 -0.0069 -0.004717 0.006544 -In 13.16296 4.39831 7.32799 0.002703 -0.002703 -0.007112 -In 7.29645 13.26229 4.29131 -0.004717 -0.0069 0.006544 -In 4.39831 13.16296 7.32799 -0.002703 0.002703 -0.007112 -In 7.29645 4.29898 13.26997 -0.004717 0.0069 -0.006544 -In 4.29898 7.29645 13.26997 0.0069 -0.004717 -0.006544 -In 10.26483 4.29898 4.29131 0.004717 0.0069 0.006544 -In 4.29898 10.26483 4.29131 0.0069 0.004717 0.006544 -In 4.39831 4.39831 10.23328 -0.002703 -0.002703 0.007112 -In 16.09919 10.24863 10.24914 0.000317 1.1e-5 0.000909 -In 10.24863 16.09919 10.24914 1.1e-5 0.000317 0.000909 -In 10.25018 10.25018 16.0984 0.001169 0.001169 0.002411 -In 16.09919 7.31264 7.31213 0.000317 -1.1e-5 -0.000909 -In 13.16786 13.16786 4.39085 0.002138 0.002138 -0.000965 -In 13.16786 4.39341 13.17042 0.002138 -0.002138 0.000965 -In 7.31264 16.09919 7.31213 -1.1e-5 0.000317 -0.000909 -In 7.31109 7.31109 16.0984 -0.001169 -0.001169 0.002411 -In 4.39341 13.16786 13.17042 -0.002138 0.002138 0.000965 -In 10.25018 7.31109 1.46287 0.001169 -0.001169 -0.002411 -In 7.31109 10.25018 1.46287 -0.001169 0.001169 -0.002411 -In 10.24863 1.46209 7.31213 1.1e-5 -0.000317 -0.000909 -In 7.31264 1.46209 10.24914 -1.1e-5 -0.000317 0.000909 -In 1.46209 10.24863 7.31213 -0.000317 1.1e-5 -0.000909 -In 1.46209 7.31264 10.24914 -0.000317 -1.1e-5 0.000909 -In 4.39341 4.39341 4.39085 -0.002138 -0.002138 -0.000965 -In 16.09052 13.16483 7.31881 0.003846 0.002832 -0.002375 -In 13.16483 16.09052 7.31881 0.002832 0.003846 -0.002375 -In 16.09967 7.31279 13.1689 0.000905 -0.000879 0.002159 -In 13.17699 7.3092 16.11252 0.002892 -0.000923 -0.000799 -In 7.31279 16.09967 13.1689 -0.000879 0.000905 0.002159 -In 7.3092 13.17699 16.11252 -0.000923 0.002892 -0.000799 -In 16.09967 10.24848 4.39238 0.000905 0.000879 -0.002159 -In 16.09052 4.39645 10.24247 0.003846 -0.002832 0.002375 -In 10.24848 16.09967 4.39238 0.000879 0.000905 -0.002159 -In 10.25208 4.38429 16.11252 0.000923 -0.002892 -0.000799 -In 4.39645 16.09052 10.24247 -0.002832 0.003846 0.002375 -In 4.38429 10.25208 16.11252 -0.002892 0.000923 -0.000799 -In 13.17699 10.25208 1.44876 0.002892 0.000923 0.000799 -In 10.25208 13.17699 1.44876 0.000923 0.002892 0.000799 -In 13.16483 1.47075 10.24247 0.002832 -0.003846 0.002375 -In 10.24848 1.46161 13.1689 0.000879 -0.000905 0.002159 -In 1.47075 13.16483 10.24247 -0.003846 0.002832 0.002375 -In 1.46161 10.24848 13.1689 -0.000905 0.000879 0.002159 -In 7.3092 4.38429 1.44876 -0.000923 -0.002892 0.000799 -In 7.31279 1.46161 4.39238 -0.000879 -0.000905 -0.002159 -In 4.38429 7.3092 1.44876 -0.002892 -0.000923 0.000799 -In 4.39645 1.47075 7.31881 -0.002832 -0.003846 -0.002375 -In 1.46161 7.31279 4.39238 -0.000905 -0.000879 -0.002159 -In 1.47075 4.39645 7.31881 -0.003846 -0.002832 -0.002375 -In 16.10268 13.18528 13.16044 -0.001684 -0.002867 0.004039 -In 13.18528 16.10268 13.16044 -0.002867 -0.001684 0.004039 -In 13.19162 13.19162 16.11526 -0.000749 -0.000749 -0.004261 -In 16.10268 4.37599 4.40083 -0.001684 0.002867 -0.004039 -In 4.37599 16.10268 4.40083 0.002867 -0.001684 -0.004039 -In 4.36965 4.36965 16.11526 0.000749 0.000749 -0.004261 -In 13.19162 4.36965 1.44601 -0.000749 0.000749 0.004261 -In 13.18528 1.4586 4.40083 -0.002867 0.001684 -0.004039 -In 4.36965 13.19162 1.44601 0.000749 -0.000749 0.004261 -In 1.4586 13.18528 4.40083 0.001684 -0.002867 -0.004039 -In 4.37599 1.4586 13.16044 0.002867 0.001684 0.004039 -In 1.4586 4.37599 13.16044 0.001684 0.002867 0.004039 -In 16.09704 16.09704 10.23799 0.001484 0.001484 0.001841 -In 16.12452 10.25996 16.11739 -0.002164 0.001996 -0.002895 -In 10.25996 16.12452 16.11739 0.001996 -0.002164 -0.002895 -In 16.12452 7.30132 1.44388 -0.002164 -0.001996 0.002895 -In 16.09704 1.46423 7.32328 0.001484 -0.001484 -0.001841 -In 7.30132 16.12452 1.44388 -0.001996 -0.002164 0.002895 -In 1.46423 16.09704 7.32328 -0.001484 0.001484 -0.001841 -In 7.30132 1.43676 16.11739 -0.001996 0.002164 -0.002895 -In 1.43676 7.30132 16.11739 0.002164 -0.001996 -0.002895 -In 10.25996 1.43676 1.44388 0.001996 0.002164 0.002895 -In 1.43676 10.25996 1.44388 0.002164 0.001996 0.002895 -In 1.46423 1.46423 10.23799 -0.001484 -0.001484 0.001841 -In 16.10023 16.10023 4.39932 0.000515 0.000515 -0.002302 -In 16.10344 4.3796 16.08539 0.001267 -0.000109 0.003333 -In 16.10344 13.18168 1.47588 0.001267 0.000109 -0.003333 -In 4.3796 16.10344 16.08539 -0.000109 0.001267 0.003333 -In 13.18168 16.10344 1.47588 0.000109 0.001267 -0.003333 -In 16.10023 1.46105 13.16196 0.000515 -0.000515 0.002302 -In 13.18168 1.45783 16.08539 0.000109 -0.001267 0.003333 -In 1.46105 16.10023 13.16196 -0.000515 0.000515 0.002302 -In 1.45783 13.18168 16.08539 -0.001267 0.000109 0.003333 -In 4.3796 1.45783 1.47588 -0.000109 -0.001267 -0.003333 -In 1.45783 4.3796 1.47588 -0.001267 -0.000109 -0.003333 -In 1.46105 1.46105 4.39932 -0.000515 -0.000515 -0.002302 -In 16.10158 16.10158 16.09708 -0.000403 -0.000403 -0.000448 -In 16.10158 1.4597 1.4642 -0.000403 0.000403 0.000448 -In 1.4597 16.10158 1.4642 0.000403 -0.000403 0.000448 -In 1.4597 1.4597 16.09708 0.000403 0.000403 -0.000448 -P 8.78064 8.78064 9.80515 0.0 -0.0 0.077757 -P 8.78064 8.78064 7.75612 0.0 -0.0 -0.077757 -P 11.69184 11.69184 8.76552 0.0082 0.0082 0.005173 -P 11.8205 8.78616 11.84414 -0.008938 -0.006592 -0.008437 -P 8.78616 11.8205 11.84414 -0.006592 -0.008938 -0.008437 -P 11.8205 8.77512 5.71713 -0.008938 0.006592 0.008437 -P 11.69184 5.86944 8.79576 0.0082 -0.0082 -0.005173 -P 8.77512 11.8205 5.71713 0.006592 -0.008938 0.008437 -P 8.77512 5.74078 11.84414 0.006592 0.008938 -0.008437 -P 5.86944 11.69184 8.79576 -0.0082 0.0082 -0.005173 -P 5.74078 8.77512 11.84414 0.008938 0.006592 -0.008437 -P 8.78616 5.74078 5.71713 -0.006592 0.008938 0.008437 -P 5.74078 8.78616 5.71713 0.008938 -0.006592 0.008437 -P 5.86944 5.86944 8.76552 -0.0082 -0.0082 0.005173 -P 14.64158 8.78064 8.78064 -0.000202 -0.0 -0.0 -P 8.78064 14.64158 8.78064 0.0 -0.000202 -0.0 -P 8.78064 8.78064 14.6425 0.0 -0.0 0.004659 -P 8.78064 8.78064 2.91878 0.0 -0.0 -0.004659 -P 8.78064 2.91969 8.78064 0.0 0.000202 -0.0 -P 2.91969 8.78064 8.78064 0.000202 -0.0 -0.0 -P 14.63716 11.71455 11.7108 0.001015 0.000775 0.001072 -P 11.71455 14.63716 11.7108 0.000775 0.001015 0.001072 -P 11.72848 11.72848 14.66426 -0.000547 -0.000547 -0.002277 -P 14.62383 11.70058 5.85946 0.004189 0.003846 -0.004015 -P 11.70058 14.62383 5.85946 0.003846 0.004189 -0.004015 -P 14.62383 5.8607 11.70181 0.004189 -0.003846 0.004015 -P 11.71275 5.84853 14.64879 0.003319 -0.003319 0.00185 -P 5.8607 14.62383 11.70181 -0.003846 0.004189 0.004015 -P 5.84853 11.71275 14.64879 -0.003319 0.003319 0.00185 -P 14.63716 5.84672 5.85048 0.001015 -0.000775 -0.001072 -P 11.71275 11.71275 2.91248 0.003319 0.003319 -0.00185 -P 11.70058 2.93745 11.70181 0.003846 -0.004189 0.004015 -P 5.84672 14.63716 5.85048 -0.000775 0.001015 -0.001072 -P 5.83279 5.83279 14.66426 0.000547 0.000547 -0.002277 -P 2.93745 11.70058 11.70181 -0.004189 0.003846 0.004015 -P 11.72848 5.83279 2.89701 -0.000547 0.000547 0.002277 -P 11.71455 2.92411 5.85048 0.000775 -0.001015 -0.001072 -P 5.83279 11.72848 2.89701 0.000547 -0.000547 0.002277 -P 2.92411 11.71455 5.85048 -0.001015 0.000775 -0.001072 -P 5.84672 2.92411 11.7108 -0.000775 -0.001015 0.001072 -P 2.92411 5.84672 11.7108 -0.001015 -0.000775 0.001072 -P 5.84853 5.84853 2.91248 -0.003319 -0.003319 -0.00185 -P 5.8607 2.93745 5.85946 -0.003846 -0.004189 -0.004015 -P 2.93745 5.8607 5.85946 -0.004189 -0.003846 -0.004015 -P 14.63051 14.63051 8.78242 0.001102 0.001102 -0.001282 -P 14.68735 8.76406 14.69135 -0.005253 0.001689 -0.006939 -P 8.76406 14.68735 14.69135 0.001689 -0.005253 -0.006939 -P 14.68735 8.79722 2.86992 -0.005253 -0.001689 0.006939 -P 14.63051 2.93076 8.77886 0.001102 -0.001102 0.001282 -P 8.79722 14.68735 2.86992 -0.001689 -0.005253 0.006939 -P 8.79722 2.87393 14.69135 -0.001689 0.005253 -0.006939 -P 2.93076 14.63051 8.77886 -0.001102 0.001102 0.001282 -P 2.87393 8.79722 14.69135 0.005253 -0.001689 -0.006939 -P 8.76406 2.87393 2.86992 0.001689 0.005253 0.006939 -P 2.87393 8.76406 2.86992 0.005253 0.001689 0.006939 -P 2.93076 2.93076 8.78242 -0.001102 -0.001102 -0.001282 -P 0.0 11.70691 8.78064 0.0 0.002397 -0.0 -P 0.0 8.78064 11.70786 0.0 -0.0 0.003049 -P 11.70691 0.0 8.78064 0.002397 -0.0 -0.0 -P 8.78064 0.0 11.70786 0.0 -0.0 0.003049 -P 11.7088 8.78064 0.0 0.006169 -0.0 -0.0 -P 8.78064 11.7088 0.0 0.0 0.006169 -0.0 -P 0.0 8.78064 5.85341 0.0 -0.0 -0.003049 -P 0.0 5.85436 8.78064 0.0 -0.002397 -0.0 -P 8.78064 0.0 5.85341 0.0 -0.0 -0.003049 -P 5.85436 0.0 8.78064 -0.002397 -0.0 -0.0 -P 8.78064 5.85247 0.0 0.0 -0.006169 -0.0 -P 5.85247 8.78064 0.0 -0.006169 -0.0 -0.0 -P 14.64236 14.64236 14.62944 -0.000175 -0.000175 0.000459 -P 14.63727 14.63727 2.93943 0.00066 0.00066 -0.002581 -P 14.63727 2.92401 14.62184 0.00066 -0.00066 0.002581 -P 2.92401 14.63727 14.62184 -0.00066 0.00066 0.002581 -P 14.64236 2.91891 2.93183 -0.000175 0.000175 -0.000459 -P 2.91891 14.64236 2.93183 0.000175 -0.000175 -0.000459 -P 2.91891 2.91891 14.62944 0.000175 0.000175 0.000459 -P 2.92401 2.92401 2.93943 -0.00066 -0.00066 -0.002581 -P 0.00606 14.63739 11.69531 -0.002659 -0.000388 0.003897 -P 17.55925 11.71805 14.62413 0.000434 0.000777 0.002142 -P 14.63739 0.00606 11.69531 -0.000388 -0.002659 0.003897 -P 14.65056 11.72112 0.00568 -0.000288 0.001267 -0.002497 -P 11.71805 17.55925 14.62413 0.000777 0.000434 0.002142 -P 11.72112 14.65056 0.00568 0.001267 -0.000288 -0.002497 -P 17.55522 14.63739 5.86596 0.002659 -0.000388 -0.003897 -P 14.63739 17.55522 5.86596 -0.000388 0.002659 -0.003897 -P 0.00203 5.84323 14.62413 -0.000434 -0.000777 0.002142 -P 14.65056 5.84016 17.55559 -0.000288 -0.001267 0.002497 -P 0.00203 11.71805 2.93715 -0.000434 0.000777 -0.002142 -P 5.84323 0.00203 14.62413 -0.000777 -0.000434 0.002142 -P 5.84016 14.65056 17.55559 -0.001267 -0.000288 0.002497 -P 11.71805 0.00203 2.93715 0.000777 -0.000434 -0.002142 -P 17.55522 2.92389 11.69531 0.002659 0.000388 0.003897 -P 11.72112 2.91071 17.55559 0.001267 0.000288 0.002497 -P 17.55925 5.84323 2.93715 0.000434 -0.000777 -0.002142 -P 2.92389 17.55522 11.69531 0.000388 0.002659 0.003897 -P 0.00606 2.92389 5.86596 -0.002659 0.000388 -0.003897 -P 2.91071 11.72112 17.55559 0.000288 0.001267 0.002497 -P 5.84323 17.55925 2.93715 -0.000777 0.000434 -0.002142 -P 2.92389 0.00606 5.86596 0.000388 -0.002659 -0.003897 -P 5.84016 2.91071 0.00568 -0.001267 0.000288 -0.002497 -P 2.91071 5.84016 0.00568 0.000288 -0.001267 -0.002497 -P 0.0 0.0 8.78064 0.0 -0.0 -0.0 -P 0.0 8.78064 0.0 0.0 -0.0 -0.0 -P 8.78064 0.0 0.0 0.0 -0.0 -0.0 -P 0.0 0.0 14.62872 0.0 -0.0 0.000895 -P 0.0 14.63794 0.0 0.0 0.002198 -0.0 -P 14.63794 0.0 0.0 0.002198 -0.0 -0.0 -P 0.0 0.0 2.93255 0.0 -0.0 -0.000895 -P 0.0 2.92334 0.0 0.0 -0.002198 -0.0 -P 2.92334 0.0 0.0 -0.002198 -0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12345564 stress="-6.13919 0.0 -0.0 0.0 -6.13919 0.0 -0.0 0.0 -4.5407" pbc="T T T" -In 10.43913 10.43913 10.55024 0.014976 0.014976 0.01968 -In 10.43913 7.12214 7.01103 0.014976 -0.014976 -0.01968 -In 7.12214 10.43913 7.01103 -0.014976 0.014976 -0.01968 -In 7.12214 7.12214 10.55024 -0.014976 -0.014976 0.01968 -In 13.16484 10.21129 7.30995 0.003055 0.011039 0.003091 -In 13.16484 7.34999 10.25132 0.003055 -0.011039 -0.003091 -In 10.21129 13.16484 7.30995 0.011039 0.003055 0.003091 -In 10.24576 7.31551 13.18836 -0.000654 0.000654 0.003817 -In 7.34999 13.16484 10.25132 -0.011039 0.003055 -0.003091 -In 7.31551 10.24576 13.18836 0.000654 -0.000654 0.003817 -In 10.24576 10.24576 4.37291 -0.000654 -0.000654 -0.003817 -In 10.21129 4.39643 10.25132 0.011039 -0.003055 -0.003091 -In 4.39643 10.21129 10.25132 -0.003055 0.011039 -0.003091 -In 7.31551 7.31551 4.37291 0.000654 0.000654 -0.003817 -In 7.34999 4.39643 7.30995 -0.011039 -0.003055 0.003091 -In 4.39643 7.34999 7.30995 -0.003055 -0.011039 0.003091 -In 13.16295 13.16295 10.23339 0.003306 0.003306 0.006243 -In 13.26229 10.26502 13.26997 -0.007854 0.001891 -0.007656 -In 10.26502 13.26229 13.26997 0.001891 -0.007854 -0.007656 -In 13.26229 7.29626 4.2913 -0.007854 -0.001891 0.007656 -In 13.16295 4.39832 7.32789 0.003306 -0.003306 -0.006243 -In 7.29626 13.26229 4.2913 -0.001891 -0.007854 0.007656 -In 4.39832 13.16295 7.32789 -0.003306 0.003306 -0.006243 -In 7.29626 4.29899 13.26997 -0.001891 0.007854 -0.007656 -In 4.29899 7.29626 13.26997 0.007854 -0.001891 -0.007656 -In 10.26502 4.29899 4.2913 0.001891 0.007854 0.007656 -In 4.29899 10.26502 4.2913 0.007854 0.001891 0.007656 -In 4.39832 4.39832 10.23339 -0.003306 -0.003306 0.006243 -In 16.09918 10.24864 10.24915 0.000521 -0.000199 0.000853 -In 10.24864 16.09918 10.24915 -0.000199 0.000521 0.000853 -In 10.25021 10.25021 16.09841 0.000822 0.000822 0.002656 -In 16.09918 7.31263 7.31212 0.000521 0.000199 -0.000853 -In 13.16788 13.16788 4.39086 0.00212 0.00212 -0.001241 -In 13.16788 4.39339 13.17041 0.00212 -0.00212 0.001241 -In 7.31263 16.09918 7.31212 0.000199 0.000521 -0.000853 -In 7.31107 7.31107 16.09841 -0.000822 -0.000822 0.002656 -In 4.39339 13.16788 13.17041 -0.00212 0.00212 0.001241 -In 10.25021 7.31107 1.46287 0.000822 -0.000822 -0.002656 -In 7.31107 10.25021 1.46287 -0.000822 0.000822 -0.002656 -In 10.24864 1.4621 7.31212 -0.000199 -0.000521 -0.000853 -In 7.31263 1.4621 10.24915 0.000199 -0.000521 0.000853 -In 1.4621 10.24864 7.31212 -0.000521 -0.000199 -0.000853 -In 1.4621 7.31263 10.24915 -0.000521 0.000199 0.000853 -In 4.39339 4.39339 4.39086 -0.00212 -0.00212 -0.001241 -In 16.09058 13.16485 7.31879 0.003468 0.002756 -0.002379 -In 13.16485 16.09058 7.31879 0.002756 0.003468 -0.002379 -In 16.09967 7.31276 13.16891 0.000995 -0.000516 0.002367 -In 13.17701 7.30918 16.11251 0.002976 -0.000863 -0.000871 -In 7.31276 16.09967 13.16891 -0.000516 0.000995 0.002367 -In 7.30918 13.17701 16.11251 -0.000863 0.002976 -0.000871 -In 16.09967 10.24851 4.39237 0.000995 0.000516 -0.002367 -In 16.09058 4.39642 10.24249 0.003468 -0.002756 0.002379 -In 10.24851 16.09967 4.39237 0.000516 0.000995 -0.002367 -In 10.25209 4.38427 16.11251 0.000863 -0.002976 -0.000871 -In 4.39642 16.09058 10.24249 -0.002756 0.003468 0.002379 -In 4.38427 10.25209 16.11251 -0.002976 0.000863 -0.000871 -In 13.17701 10.25209 1.44876 0.002976 0.000863 0.000871 -In 10.25209 13.17701 1.44876 0.000863 0.002976 0.000871 -In 13.16485 1.4707 10.24249 0.002756 -0.003468 0.002379 -In 10.24851 1.46161 13.16891 0.000516 -0.000995 0.002367 -In 1.4707 13.16485 10.24249 -0.003468 0.002756 0.002379 -In 1.46161 10.24851 13.16891 -0.000995 0.000516 0.002367 -In 7.30918 4.38427 1.44876 -0.000863 -0.002976 0.000871 -In 7.31276 1.46161 4.39237 -0.000516 -0.000995 -0.002367 -In 4.38427 7.30918 1.44876 -0.002976 -0.000863 0.000871 -In 4.39642 1.4707 7.31879 -0.002756 -0.003468 -0.002379 -In 1.46161 7.31276 4.39237 -0.000995 -0.000516 -0.002367 -In 1.4707 4.39642 7.31879 -0.003468 -0.002756 -0.002379 -In 16.10264 13.18524 13.16048 -0.001333 -0.002612 0.003906 -In 13.18524 16.10264 13.16048 -0.002612 -0.001333 0.003906 -In 13.19162 13.19162 16.1152 -0.000808 -0.000808 -0.003779 -In 16.10264 4.37603 4.40079 -0.001333 0.002612 -0.003906 -In 4.37603 16.10264 4.40079 0.002612 -0.001333 -0.003906 -In 4.36966 4.36966 16.1152 0.000808 0.000808 -0.003779 -In 13.19162 4.36966 1.44607 -0.000808 0.000808 0.003779 -In 13.18524 1.45863 4.40079 -0.002612 0.001333 -0.003906 -In 4.36966 13.19162 1.44607 0.000808 -0.000808 0.003779 -In 1.45863 13.18524 4.40079 0.001333 -0.002612 -0.003906 -In 4.37603 1.45863 13.16048 0.002612 0.001333 0.003906 -In 1.45863 4.37603 13.16048 0.001333 0.002612 0.003906 -In 16.09706 16.09706 10.23802 0.001319 0.001319 0.001535 -In 16.12452 10.26006 16.11737 -0.0025 0.000305 -0.002995 -In 10.26006 16.12452 16.11737 0.000305 -0.0025 -0.002995 -In 16.12452 7.30121 1.4439 -0.0025 -0.000305 0.002995 -In 16.09706 1.46421 7.32325 0.001319 -0.001319 -0.001535 -In 7.30121 16.12452 1.4439 -0.000305 -0.0025 0.002995 -In 1.46421 16.09706 7.32325 -0.001319 0.001319 -0.001535 -In 7.30121 1.43676 16.11737 -0.000305 0.0025 -0.002995 -In 1.43676 7.30121 16.11737 0.0025 -0.000305 -0.002995 -In 10.26006 1.43676 1.4439 0.000305 0.0025 0.002995 -In 1.43676 10.26006 1.4439 0.0025 0.000305 0.002995 -In 1.46421 1.46421 10.23802 -0.001319 -0.001319 0.001535 -In 16.10024 16.10024 4.39929 0.000316 0.000316 -0.002121 -In 16.10347 4.3796 16.08543 0.00101 -0.000202 0.003217 -In 16.10347 13.18167 1.47585 0.00101 0.000202 -0.003217 -In 4.3796 16.10347 16.08543 -0.000202 0.00101 0.003217 -In 13.18167 16.10347 1.47585 0.000202 0.00101 -0.003217 -In 16.10024 1.46103 13.16199 0.000316 -0.000316 0.002121 -In 13.18167 1.45781 16.08543 0.000202 -0.00101 0.003217 -In 1.46103 16.10024 13.16199 -0.000316 0.000316 0.002121 -In 1.45781 13.18167 16.08543 -0.00101 0.000202 0.003217 -In 4.3796 1.45781 1.47585 -0.000202 -0.00101 -0.003217 -In 1.45781 4.3796 1.47585 -0.00101 -0.000202 -0.003217 -In 1.46103 1.46103 4.39929 -0.000316 -0.000316 -0.002121 -In 16.10157 16.10157 16.09707 -0.000274 -0.000274 -0.000414 -In 16.10157 1.45971 1.4642 -0.000274 0.000274 0.000414 -In 1.45971 16.10157 1.4642 0.000274 -0.000274 0.000414 -In 1.45971 1.45971 16.09707 0.000274 0.000274 -0.000414 -P 8.78064 8.78064 9.8045 0.0 0.0 0.103975 -P 8.78064 8.78064 7.75678 0.0 0.0 -0.103975 -P 11.69181 11.69181 8.76566 0.010093 0.010093 0.00309 -P 11.82028 8.78603 11.84401 -0.005832 -0.004982 -0.007137 -P 8.78603 11.82028 11.84401 -0.004982 -0.005832 -0.007137 -P 11.82028 8.77524 5.71726 -0.005832 0.004982 0.007137 -P 11.69181 5.86946 8.79562 0.010093 -0.010093 -0.00309 -P 8.77524 11.82028 5.71726 0.004982 -0.005832 0.007137 -P 8.77524 5.741 11.84401 0.004982 0.005832 -0.007137 -P 5.86946 11.69181 8.79562 -0.010093 0.010093 -0.00309 -P 5.741 8.77524 11.84401 0.005832 0.004982 -0.007137 -P 8.78603 5.741 5.71726 -0.004982 0.005832 0.007137 -P 5.741 8.78603 5.71726 0.005832 -0.004982 0.007137 -P 5.86946 5.86946 8.76566 -0.010093 -0.010093 0.00309 -P 14.64161 8.78064 8.78064 -0.000672 0.0 0.0 -P 8.78064 14.64161 8.78064 0.0 -0.000672 0.0 -P 8.78064 8.78064 14.64255 0.0 0.0 0.00419 -P 8.78064 8.78064 2.91872 0.0 0.0 -0.00419 -P 8.78064 2.91967 8.78064 0.0 0.000672 0.0 -P 2.91967 8.78064 8.78064 0.000672 0.0 0.0 -P 14.63715 11.71454 11.71082 0.001415 0.001032 0.000772 -P 11.71454 14.63715 11.71082 0.001032 0.001415 0.000772 -P 11.72848 11.72848 14.6642 -0.000469 -0.000469 -0.001322 -P 14.62386 11.70058 5.85941 0.004172 0.004327 -0.003478 -P 11.70058 14.62386 5.85941 0.004327 0.004172 -0.003478 -P 14.62386 5.86069 11.70187 0.004172 -0.004327 0.003478 -P 11.71278 5.84849 14.64883 0.003077 -0.003077 0.001412 -P 5.86069 14.62386 11.70187 -0.004327 0.004172 0.003478 -P 5.84849 11.71278 14.64883 -0.003077 0.003077 0.001412 -P 14.63715 5.84673 5.85045 0.001415 -0.001032 -0.000772 -P 11.71278 11.71278 2.91245 0.003077 0.003077 -0.001412 -P 11.70058 2.93741 11.70187 0.004327 -0.004172 0.003478 -P 5.84673 14.63715 5.85045 -0.001032 0.001415 -0.000772 -P 5.8328 5.8328 14.6642 0.000469 0.000469 -0.001322 -P 2.93741 11.70058 11.70187 -0.004172 0.004327 0.003478 -P 11.72848 5.8328 2.89707 -0.000469 0.000469 0.001322 -P 11.71454 2.92413 5.85045 0.001032 -0.001415 -0.000772 -P 5.8328 11.72848 2.89707 0.000469 -0.000469 0.001322 -P 2.92413 11.71454 5.85045 -0.001415 0.001032 -0.000772 -P 5.84673 2.92413 11.71082 -0.001032 -0.001415 0.000772 -P 2.92413 5.84673 11.71082 -0.001415 -0.001032 0.000772 -P 5.84849 5.84849 2.91245 -0.003077 -0.003077 -0.001412 -P 5.86069 2.93741 5.85941 -0.004327 -0.004172 -0.003478 -P 2.93741 5.86069 5.85941 -0.004172 -0.004327 -0.003478 -P 14.63054 14.63054 8.78238 0.000727 0.000727 -0.000641 -P 14.68728 8.76402 14.69127 -0.004668 0.002738 -0.006415 -P 8.76402 14.68728 14.69127 0.002738 -0.004668 -0.006415 -P 14.68728 8.79726 2.87 -0.004668 -0.002738 0.006415 -P 14.63054 2.93074 8.7789 0.000727 -0.000727 0.000641 -P 8.79726 14.68728 2.87 -0.002738 -0.004668 0.006415 -P 8.79726 2.87399 14.69127 -0.002738 0.004668 -0.006415 -P 2.93074 14.63054 8.7789 -0.000727 0.000727 0.000641 -P 2.87399 8.79726 14.69127 0.004668 -0.002738 -0.006415 -P 8.76402 2.87399 2.87 0.002738 0.004668 0.006415 -P 2.87399 8.76402 2.87 0.004668 0.002738 0.006415 -P 2.93074 2.93074 8.78238 -0.000727 -0.000727 -0.000641 -P 0.0 11.70695 8.78064 0.0 0.002038 0.0 -P 0.0 8.78064 11.7079 0.0 0.0 0.002824 -P 11.70695 0.0 8.78064 0.002038 0.0 0.0 -P 8.78064 0.0 11.7079 0.0 0.0 0.002824 -P 11.70887 8.78064 0.0 0.005772 0.0 0.0 -P 8.78064 11.70887 0.0 0.0 0.005772 0.0 -P 0.0 8.78064 5.85338 0.0 0.0 -0.002824 -P 0.0 5.85433 8.78064 0.0 -0.002038 0.0 -P 8.78064 0.0 5.85338 0.0 0.0 -0.002824 -P 5.85433 0.0 8.78064 -0.002038 0.0 0.0 -P 8.78064 5.85241 0.0 0.0 -0.005772 0.0 -P 5.85241 8.78064 0.0 -0.005772 0.0 0.0 -P 14.64236 14.64236 14.62945 -0.000144 -0.000144 0.000367 -P 14.63727 14.63727 2.93943 0.000766 0.000766 -0.002805 -P 14.63727 2.92401 14.62185 0.000766 -0.000766 0.002805 -P 2.92401 14.63727 14.62185 -0.000766 0.000766 0.002805 -P 14.64236 2.91892 2.93183 -0.000144 0.000144 -0.000367 -P 2.91892 14.64236 2.93183 0.000144 -0.000144 -0.000367 -P 2.91892 2.91892 14.62945 0.000144 0.000144 0.000367 -P 2.92401 2.92401 2.93943 -0.000766 -0.000766 -0.002805 -P 0.00605 14.63739 11.69532 -0.002914 -0.000416 0.004366 -P 17.55923 11.71803 14.62417 0.000754 0.001197 0.001665 -P 14.63739 0.00605 11.69532 -0.000416 -0.002914 0.004366 -P 14.65058 11.7211 0.00566 -0.000722 0.001719 -0.002383 -P 11.71803 17.55923 14.62417 0.001197 0.000754 0.001665 -P 11.7211 14.65058 0.00566 0.001719 -0.000722 -0.002383 -P 17.55523 14.63739 5.86595 0.002914 -0.000416 -0.004366 -P 14.63739 17.55523 5.86595 -0.000416 0.002914 -0.004366 -P 0.00204 5.84324 14.62417 -0.000754 -0.001197 0.001665 -P 14.65058 5.84017 17.55562 -0.000722 -0.001719 0.002383 -P 0.00204 11.71803 2.93711 -0.000754 0.001197 -0.001665 -P 5.84324 0.00204 14.62417 -0.001197 -0.000754 0.001665 -P 5.84017 14.65058 17.55562 -0.001719 -0.000722 0.002383 -P 11.71803 0.00204 2.93711 0.001197 -0.000754 -0.001665 -P 17.55523 2.92389 11.69532 0.002914 0.000416 0.004366 -P 11.7211 2.91069 17.55562 0.001719 0.000722 0.002383 -P 17.55923 5.84324 2.93711 0.000754 -0.001197 -0.001665 -P 2.92389 17.55523 11.69532 0.000416 0.002914 0.004366 -P 0.00605 2.92389 5.86595 -0.002914 0.000416 -0.004366 -P 2.91069 11.7211 17.55562 0.000722 0.001719 0.002383 -P 5.84324 17.55923 2.93711 -0.001197 0.000754 -0.001665 -P 2.92389 0.00605 5.86595 0.000416 -0.002914 -0.004366 -P 5.84017 2.91069 0.00566 -0.001719 0.000722 -0.002383 -P 2.91069 5.84017 0.00566 0.000722 -0.001719 -0.002383 -P 0.0 0.0 8.78064 0.0 0.0 0.0 -P 0.0 8.78064 0.0 0.0 0.0 0.0 -P 8.78064 0.0 0.0 0.0 0.0 0.0 -P 0.0 0.0 14.62871 0.0 0.0 0.001205 -P 0.0 14.63795 0.0 0.0 0.002265 0.0 -P 14.63795 0.0 0.0 0.002265 0.0 0.0 -P 0.0 0.0 2.93256 0.0 0.0 -0.001205 -P 0.0 2.92332 0.0 0.0 -0.002265 0.0 -P 2.92332 0.0 0.0 -0.002265 0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12434407 stress="-6.13705 0.0 0.0 0.0 -6.13705 0.0 0.0 0.0 -4.6135" pbc="T T T" -In 10.44114 10.44114 10.55175 -0.00104 -0.00104 0.006649 -In 10.44114 7.12013 7.00952 -0.00104 0.00104 -0.006649 -In 7.12013 10.44114 7.00952 0.00104 -0.00104 -0.006649 -In 7.12013 7.12013 10.55175 0.00104 0.00104 0.006649 -In 13.16508 10.2122 7.31015 0.002993 0.006362 0.002568 -In 13.16508 7.34907 10.25112 0.002993 -0.006362 -0.002568 -In 10.2122 13.16508 7.31015 0.006362 0.002993 0.002568 -In 10.24578 7.3155 13.18847 -0.001535 0.001535 0.006672 -In 7.34907 13.16508 10.25112 -0.006362 0.002993 -0.002568 -In 7.3155 10.24578 13.18847 0.001535 -0.001535 0.006672 -In 10.24578 10.24578 4.37281 -0.001535 -0.001535 -0.006672 -In 10.2122 4.3962 10.25112 0.006362 -0.002993 -0.002568 -In 4.3962 10.2122 10.25112 -0.002993 0.006362 -0.002568 -In 7.3155 7.3155 4.37281 0.001535 0.001535 -0.006672 -In 7.34907 4.3962 7.31015 -0.006362 -0.002993 0.002568 -In 4.3962 7.34907 7.31015 -0.002993 -0.006362 0.002568 -In 13.16309 13.16309 10.23396 0.006523 0.006523 0.002519 -In 13.26188 10.26559 13.26961 -0.00953 -0.008016 -0.010647 -In 10.26559 13.26188 13.26961 -0.008016 -0.00953 -0.010647 -In 13.26188 7.29568 4.29167 -0.00953 0.008016 0.010647 -In 13.16309 4.39818 7.32731 0.006523 -0.006523 -0.002519 -In 7.29568 13.26188 4.29167 0.008016 -0.00953 0.010647 -In 4.39818 13.16309 7.32731 -0.006523 0.006523 -0.002519 -In 7.29568 4.2994 13.26961 0.008016 0.00953 -0.010647 -In 4.2994 7.29568 13.26961 0.00953 0.008016 -0.010647 -In 10.26559 4.2994 4.29167 -0.008016 0.00953 0.010647 -In 4.2994 10.26559 4.29167 0.00953 -0.008016 0.010647 -In 4.39818 4.39818 10.23396 -0.006523 -0.006523 0.002519 -In 16.09918 10.24866 10.24922 0.001226 -0.001006 0.000153 -In 10.24866 16.09918 10.24922 -0.001006 0.001226 0.000153 -In 10.2503 10.2503 16.09855 0.000419 0.000419 0.003901 -In 16.09918 7.31261 7.31205 0.001226 0.001006 -0.000153 -In 13.16804 13.16804 4.39081 0.002344 0.002344 -0.002268 -In 13.16804 4.39324 13.17046 0.002344 -0.002344 0.002268 -In 7.31261 16.09918 7.31205 0.001006 0.001226 -0.000153 -In 7.31097 7.31097 16.09855 -0.000419 -0.000419 0.003901 -In 4.39324 13.16804 13.17046 -0.002344 0.002344 0.002268 -In 10.2503 7.31097 1.46272 0.000419 -0.000419 -0.003901 -In 7.31097 10.2503 1.46272 -0.000419 0.000419 -0.003901 -In 10.24866 1.4621 7.31205 -0.001006 -0.001226 -0.000153 -In 7.31261 1.4621 10.24922 0.001006 -0.001226 0.000153 -In 1.4621 10.24866 7.31205 -0.001226 -0.001006 -0.000153 -In 1.4621 7.31261 10.24922 -0.001226 0.001006 0.000153 -In 4.39324 4.39324 4.39081 -0.002344 -0.002344 -0.002268 -In 16.09088 13.16506 7.31862 0.001965 0.003005 -0.001711 -In 13.16506 16.09088 7.31862 0.003005 0.001965 -0.001711 -In 16.09972 7.31267 13.16904 0.000836 0.000864 0.002904 -In 13.17721 7.30911 16.11246 0.003607 -0.000535 -0.001273 -In 7.31267 16.09972 13.16904 0.000864 0.000836 0.002904 -In 7.30911 13.17721 16.11246 -0.000535 0.003607 -0.001273 -In 16.09972 10.24861 4.39223 0.000836 -0.000864 -0.002904 -In 16.09088 4.39621 10.24265 0.001965 -0.003005 0.001711 -In 10.24861 16.09972 4.39223 -0.000864 0.000836 -0.002904 -In 10.25216 4.38406 16.11246 0.000535 -0.003607 -0.001273 -In 4.39621 16.09088 10.24265 -0.003005 0.001965 0.001711 -In 4.38406 10.25216 16.11246 -0.003607 0.000535 -0.001273 -In 13.17721 10.25216 1.44882 0.003607 0.000535 0.001273 -In 10.25216 13.17721 1.44882 0.000535 0.003607 0.001273 -In 13.16506 1.47039 10.24265 0.003005 -0.001965 0.001711 -In 10.24861 1.46155 13.16904 -0.000864 -0.000836 0.002904 -In 1.47039 13.16506 10.24265 -0.001965 0.003005 0.001711 -In 1.46155 10.24861 13.16904 -0.000836 -0.000864 0.002904 -In 7.30911 4.38406 1.44882 -0.000535 -0.003607 0.001273 -In 7.31267 1.46155 4.39223 0.000864 -0.000836 -0.002904 -In 4.38406 7.30911 1.44882 -0.003607 -0.000535 0.001273 -In 4.39621 1.47039 7.31862 -0.003005 -0.001965 -0.001711 -In 1.46155 7.31267 4.39223 -0.000836 0.000864 -0.002904 -In 1.47039 4.39621 7.31862 -0.001965 -0.003005 -0.001711 -In 16.10249 13.18501 13.16078 -8.5e-5 -0.001314 0.003159 -In 13.18501 16.10249 13.16078 -0.001314 -8.5e-5 0.003159 -In 13.19157 13.19157 16.11486 -0.000732 -0.000732 -0.001866 -In 16.10249 4.37626 4.40049 -8.5e-5 0.001314 -0.003159 -In 4.37626 16.10249 4.40049 0.001314 -8.5e-5 -0.003159 -In 4.36971 4.36971 16.11486 0.000732 0.000732 -0.001866 -In 13.19157 4.36971 1.44642 -0.000732 0.000732 0.001866 -In 13.18501 1.45878 4.40049 -0.001314 8.5e-5 -0.003159 -In 4.36971 13.19157 1.44642 0.000732 -0.000732 0.001866 -In 1.45878 13.18501 4.40049 8.5e-5 -0.001314 -0.003159 -In 4.37626 1.45878 13.16078 0.001314 8.5e-5 0.003159 -In 1.45878 4.37626 13.16078 8.5e-5 0.001314 0.003159 -In 16.09718 16.09718 10.23818 0.000208 0.000208 0.00032 -In 16.12439 10.26035 16.11717 -0.003078 -0.00542 -0.002654 -In 10.26035 16.12439 16.11717 -0.00542 -0.003078 -0.002654 -In 16.12439 7.30092 1.4441 -0.003078 0.00542 0.002654 -In 16.09718 1.46409 7.3231 0.000208 -0.000208 -0.00032 -In 7.30092 16.12439 1.4441 0.00542 -0.003078 0.002654 -In 1.46409 16.09718 7.3231 -0.000208 0.000208 -0.00032 -In 7.30092 1.43688 16.11717 0.00542 0.003078 -0.002654 -In 1.43688 7.30092 16.11717 0.003078 0.00542 -0.002654 -In 10.26035 1.43688 1.4441 -0.00542 0.003078 0.002654 -In 1.43688 10.26035 1.4441 0.003078 -0.00542 0.002654 -In 1.46409 1.46409 10.23818 -0.000208 -0.000208 0.00032 -In 16.10029 16.10029 4.39911 -0.00037 -0.00037 -0.001385 -In 16.10358 4.3796 16.08567 -0.000169 -0.000736 0.002668 -In 16.10358 13.18167 1.4756 -0.000169 0.000736 -0.002668 -In 4.3796 16.10358 16.08567 -0.000736 -0.000169 0.002668 -In 13.18167 16.10358 1.4756 0.000736 -0.000169 -0.002668 -In 16.10029 1.46098 13.16217 -0.00037 0.00037 0.001385 -In 13.18167 1.4577 16.08567 0.000736 0.000169 0.002668 -In 1.46098 16.10029 13.16217 0.00037 -0.00037 0.001385 -In 1.4577 13.18167 16.08567 0.000169 0.000736 0.002668 -In 4.3796 1.4577 1.4756 -0.000736 0.000169 -0.002668 -In 1.4577 4.3796 1.4756 0.000169 -0.000736 -0.002668 -In 1.46098 1.46098 4.39911 0.00037 0.00037 -0.001385 -In 16.10153 16.10153 16.09704 0.000116 0.000116 -0.000453 -In 16.10153 1.45974 1.46424 0.000116 -0.000116 0.000453 -In 1.45974 16.10153 1.46424 -0.000116 0.000116 0.000453 -In 1.45974 1.45974 16.09704 -0.000116 -0.000116 -0.000453 -P 8.78064 8.78064 9.80801 0.0 -0.0 -0.017856 -P 8.78064 8.78064 7.75327 0.0 -0.0 0.017856 -P 11.69224 11.69224 8.76617 0.012764 0.012764 0.000486 -P 11.81942 8.78546 11.84333 0.007846 -0.002016 -0.000552 -P 8.78546 11.81942 11.84333 -0.002016 0.007846 -0.000552 -P 11.81942 8.77582 5.71794 0.007846 0.002016 0.000552 -P 11.69224 5.86903 8.7951 0.012764 -0.012764 -0.000486 -P 8.77582 11.81942 5.71794 0.002016 0.007846 0.000552 -P 8.77582 5.74185 11.84333 0.002016 -0.007846 -0.000552 -P 5.86903 11.69224 8.7951 -0.012764 0.012764 -0.000486 -P 5.74185 8.77582 11.84333 -0.007846 0.002016 -0.000552 -P 8.78546 5.74185 5.71794 -0.002016 -0.007846 0.000552 -P 5.74185 8.78546 5.71794 -0.007846 -0.002016 0.000552 -P 5.86903 5.86903 8.76617 -0.012764 -0.012764 0.000486 -P 14.64163 8.78064 8.78064 -0.002037 -0.0 0.0 -P 8.78064 14.64163 8.78064 0.0 -0.002037 0.0 -P 8.78064 8.78064 14.64291 0.0 -0.0 0.002946 -P 8.78064 8.78064 2.91836 0.0 -0.0 -0.002946 -P 8.78064 2.91965 8.78064 0.0 0.002037 0.0 -P 2.91965 8.78064 8.78064 0.002037 -0.0 0.0 -P 14.63719 11.71458 11.71092 0.002463 0.00114 0.000109 -P 11.71458 14.63719 11.71092 0.00114 0.002463 0.000109 -P 11.72844 11.72844 14.66397 -0.000808 -0.000808 0.001236 -P 14.62415 11.70081 5.85909 0.003603 0.004724 -0.001542 -P 11.70081 14.62415 5.85909 0.004724 0.003603 -0.001542 -P 14.62415 5.86046 11.70219 0.003603 -0.004724 0.001542 -P 11.71303 5.84824 14.64899 0.001422 -0.001422 -0.000378 -P 5.86046 14.62415 11.70219 -0.004724 0.003603 0.001542 -P 5.84824 11.71303 14.64899 -0.001422 0.001422 -0.000378 -P 14.63719 5.8467 5.85036 0.002463 -0.00114 -0.000109 -P 11.71303 11.71303 2.91229 0.001422 0.001422 0.000378 -P 11.70081 2.93712 11.70219 0.004724 -0.003603 0.001542 -P 5.8467 14.63719 5.85036 -0.00114 0.002463 -0.000109 -P 5.83284 5.83284 14.66397 0.000808 0.000808 0.001236 -P 2.93712 11.70081 11.70219 -0.003603 0.004724 0.001542 -P 11.72844 5.83284 2.89731 -0.000808 0.000808 -0.001236 -P 11.71458 2.92409 5.85036 0.00114 -0.002463 -0.000109 -P 5.83284 11.72844 2.89731 0.000808 -0.000808 -0.001236 -P 2.92409 11.71458 5.85036 -0.002463 0.00114 -0.000109 -P 5.8467 2.92409 11.71092 -0.00114 -0.002463 0.000109 -P 2.92409 5.8467 11.71092 -0.002463 -0.00114 0.000109 -P 5.84824 5.84824 2.91229 -0.001422 -0.001422 0.000378 -P 5.86046 2.93712 5.85909 -0.004724 -0.003603 -0.001542 -P 2.93712 5.86046 5.85909 -0.003603 -0.004724 -0.001542 -P 14.63064 14.63064 8.78224 0.000472 0.000472 0.001152 -P 14.68687 8.76406 14.69075 -0.002554 0.005548 -0.0041 -P 8.76406 14.68687 14.69075 0.005548 -0.002554 -0.0041 -P 14.68687 8.79722 2.87052 -0.002554 -0.005548 0.0041 -P 14.63064 2.93063 8.77903 0.000472 -0.000472 -0.001152 -P 8.79722 14.68687 2.87052 -0.005548 -0.002554 0.0041 -P 8.79722 2.8744 14.69075 -0.005548 0.002554 -0.0041 -P 2.93063 14.63064 8.77903 -0.000472 0.000472 -0.001152 -P 2.8744 8.79722 14.69075 0.002554 -0.005548 -0.0041 -P 8.76406 2.8744 2.87052 0.005548 0.002554 0.0041 -P 2.8744 8.76406 2.87052 0.002554 0.005548 0.0041 -P 2.93063 2.93063 8.78224 -0.000472 -0.000472 0.001152 -P 0.0 11.70714 8.78064 0.0 0.000277 0.0 -P 0.0 8.78064 11.70813 0.0 -0.0 0.001556 -P 11.70714 0.0 8.78064 0.000277 -0.0 0.0 -P 8.78064 0.0 11.70813 0.0 -0.0 0.001556 -P 11.70932 8.78064 0.0 0.003194 -0.0 0.0 -P 8.78064 11.70932 0.0 0.0 0.003194 0.0 -P 0.0 8.78064 5.85315 0.0 -0.0 -0.001556 -P 0.0 5.85414 8.78064 0.0 -0.000277 0.0 -P 8.78064 0.0 5.85315 0.0 -0.0 -0.001556 -P 5.85414 0.0 8.78064 -0.000277 -0.0 0.0 -P 8.78064 5.85195 0.0 0.0 -0.003194 0.0 -P 5.85195 8.78064 0.0 -0.003194 -0.0 0.0 -P 14.64234 14.64234 14.62949 -1.1e-5 -1.1e-5 0.000365 -P 14.6373 14.6373 2.93926 0.001094 0.001094 -0.003645 -P 14.6373 2.92397 14.62201 0.001094 -0.001094 0.003645 -P 2.92397 14.6373 14.62201 -0.001094 0.001094 0.003645 -P 14.64234 2.91893 2.93179 -1.1e-5 1.1e-5 -0.000365 -P 2.91893 14.64234 2.93179 1.1e-5 -1.1e-5 -0.000365 -P 2.91893 2.91893 14.62949 1.1e-5 1.1e-5 0.000365 -P 2.92397 2.92397 2.93926 -0.001094 -0.001094 -0.003645 -P 0.00588 14.63736 11.69556 -0.003249 -1.9e-5 0.005369 -P 17.55924 11.71805 14.62435 0.001631 0.001835 0.000809 -P 14.63736 0.00588 11.69556 -1.9e-5 -0.003249 0.005369 -P 14.6506 11.72116 0.00548 -0.001665 0.002338 -0.001851 -P 11.71805 17.55924 14.62435 0.001835 0.001631 0.000809 -P 11.72116 14.6506 0.00548 0.002338 -0.001665 -0.001851 -P 17.55539 14.63736 5.86572 0.003249 -1.9e-5 -0.005369 -P 14.63736 17.55539 5.86572 -1.9e-5 0.003249 -0.005369 -P 0.00204 5.84322 14.62435 -0.001631 -0.001835 0.000809 -P 14.6506 5.84012 17.5558 -0.001665 -0.002338 0.001851 -P 0.00204 11.71805 2.93692 -0.001631 0.001835 -0.000809 -P 5.84322 0.00204 14.62435 -0.001835 -0.001631 0.000809 -P 5.84012 14.6506 17.5558 -0.002338 -0.001665 0.001851 -P 11.71805 0.00204 2.93692 0.001835 -0.001631 -0.000809 -P 17.55539 2.92391 11.69556 0.003249 1.9e-5 0.005369 -P 11.72116 2.91068 17.5558 0.002338 0.001665 0.001851 -P 17.55924 5.84322 2.93692 0.001631 -0.001835 -0.000809 -P 2.92391 17.55539 11.69556 1.9e-5 0.003249 0.005369 -P 0.00588 2.92391 5.86572 -0.003249 1.9e-5 -0.005369 -P 2.91068 11.72116 17.5558 0.001665 0.002338 0.001851 -P 5.84322 17.55924 2.93692 -0.001835 0.001631 -0.000809 -P 2.92391 0.00588 5.86572 1.9e-5 -0.003249 -0.005369 -P 5.84012 2.91068 0.00548 -0.002338 0.001665 -0.001851 -P 2.91068 5.84012 0.00548 0.001665 -0.002338 -0.001851 -P 0.0 0.0 8.78064 0.0 -0.0 0.0 -P 0.0 8.78064 0.0 0.0 -0.0 0.0 -P 8.78064 0.0 0.0 0.0 -0.0 0.0 -P 0.0 0.0 14.62875 0.0 -0.0 0.002068 -P 0.0 14.6381 0.0 0.0 0.002117 0.0 -P 14.6381 0.0 0.0 0.002117 -0.0 0.0 -P 0.0 0.0 2.93252 0.0 -0.0 -0.002068 -P 0.0 2.92318 0.0 0.0 -0.002117 0.0 -P 2.92318 0.0 0.0 -0.002117 -0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12435061 stress="-6.13767 0.0 0.0 0.0 -6.13767 -0.0 0.0 -0.0 -4.62051" pbc="T T T" -In 10.44132 10.44132 10.55189 -0.003459 -0.003459 0.004638 -In 10.44132 7.11995 7.00939 -0.003459 0.003459 -0.004638 -In 7.11995 10.44132 7.00939 0.003459 -0.003459 -0.004638 -In 7.11995 7.11995 10.55189 0.003459 0.003459 0.004638 -In 13.1651 10.21228 7.31017 0.002887 0.00559 0.002466 -In 13.1651 7.34899 10.25111 0.002887 -0.00559 -0.002466 -In 10.21228 13.1651 7.31017 0.00559 0.002887 0.002466 -In 10.24578 7.3155 13.18848 -0.001658 0.001658 0.006846 -In 7.34899 13.1651 10.25111 -0.00559 0.002887 -0.002466 -In 7.3155 10.24578 13.18848 0.001658 -0.001658 0.006846 -In 10.24578 10.24578 4.3728 -0.001658 -0.001658 -0.006846 -In 10.21228 4.39618 10.25111 0.00559 -0.002887 -0.002466 -In 4.39618 10.21228 10.25111 -0.002887 0.00559 -0.002466 -In 7.3155 7.3155 4.3728 0.001658 0.001658 -0.006846 -In 7.34899 4.39618 7.31017 -0.00559 -0.002887 0.002466 -In 4.39618 7.34899 7.31017 -0.002887 -0.00559 0.002466 -In 13.1631 13.1631 10.23401 0.006796 0.006796 0.00189 -In 13.26184 10.26564 13.26957 -0.009396 -0.009346 -0.010659 -In 10.26564 13.26184 13.26957 -0.009346 -0.009396 -0.010659 -In 13.26184 7.29563 4.2917 -0.009396 0.009346 0.010659 -In 13.1631 4.39817 7.32726 0.006796 -0.006796 -0.00189 -In 7.29563 13.26184 4.2917 0.009346 -0.009396 0.010659 -In 4.39817 13.1631 7.32726 -0.006796 0.006796 -0.00189 -In 7.29563 4.29943 13.26957 0.009346 0.009396 -0.010659 -In 4.29943 7.29563 13.26957 0.009396 0.009346 -0.010659 -In 10.26564 4.29943 4.2917 -0.009346 0.009396 0.010659 -In 4.29943 10.26564 4.2917 0.009396 -0.009346 0.010659 -In 4.39817 4.39817 10.23401 -0.006796 -0.006796 0.00189 -In 16.09918 10.24866 10.24923 0.001292 -0.001103 9.4e-5 -In 10.24866 16.09918 10.24923 -0.001103 0.001292 9.4e-5 -In 10.25031 10.25031 16.09857 0.000275 0.000275 0.00393 -In 16.09918 7.31261 7.31205 0.001292 0.001103 -9.4e-5 -In 13.16805 13.16805 4.39081 0.002205 0.002205 -0.002314 -In 13.16805 4.39323 13.17047 0.002205 -0.002205 0.002314 -In 7.31261 16.09918 7.31205 0.001103 0.001292 -9.4e-5 -In 7.31097 7.31097 16.09857 -0.000275 -0.000275 0.00393 -In 4.39323 13.16805 13.17047 -0.002205 0.002205 0.002314 -In 10.25031 7.31097 1.46271 0.000275 -0.000275 -0.00393 -In 7.31097 10.25031 1.46271 -0.000275 0.000275 -0.00393 -In 10.24866 1.4621 7.31205 -0.001103 -0.001292 -9.4e-5 -In 7.31261 1.4621 10.24923 0.001103 -0.001292 9.4e-5 -In 1.4621 10.24866 7.31205 -0.001292 -0.001103 -9.4e-5 -In 1.4621 7.31261 10.24923 -0.001292 0.001103 9.4e-5 -In 4.39323 4.39323 4.39081 -0.002205 -0.002205 -0.002314 -In 16.09091 13.16508 7.31861 0.001671 0.002927 -0.001556 -In 13.16508 16.09091 7.31861 0.002927 0.001671 -0.001556 -In 16.09973 7.31266 13.16906 0.000771 0.001093 0.002826 -In 13.17723 7.30911 16.11245 0.003442 -0.000431 -0.001246 -In 7.31266 16.09973 13.16906 0.001093 0.000771 0.002826 -In 7.30911 13.17723 16.11245 -0.000431 0.003442 -0.001246 -In 16.09973 10.24861 4.39222 0.000771 -0.001093 -0.002826 -In 16.09091 4.3962 10.24267 0.001671 -0.002927 0.001556 -In 10.24861 16.09973 4.39222 -0.001093 0.000771 -0.002826 -In 10.25217 4.38405 16.11245 0.000431 -0.003442 -0.001246 -In 4.3962 16.09091 10.24267 -0.002927 0.001671 0.001556 -In 4.38405 10.25217 16.11245 -0.003442 0.000431 -0.001246 -In 13.17723 10.25217 1.44882 0.003442 0.000431 0.001246 -In 10.25217 13.17723 1.44882 0.000431 0.003442 0.001246 -In 13.16508 1.47037 10.24267 0.002927 -0.001671 0.001556 -In 10.24861 1.46155 13.16906 -0.001093 -0.000771 0.002826 -In 1.47037 13.16508 10.24267 -0.001671 0.002927 0.001556 -In 1.46155 10.24861 13.16906 -0.000771 -0.001093 0.002826 -In 7.30911 4.38405 1.44882 -0.000431 -0.003442 0.001246 -In 7.31266 1.46155 4.39222 0.001093 -0.000771 -0.002826 -In 4.38405 7.30911 1.44882 -0.003442 -0.000431 0.001246 -In 4.3962 1.47037 7.31861 -0.002927 -0.001671 -0.001556 -In 1.46155 7.31266 4.39222 -0.000771 0.001093 -0.002826 -In 1.47037 4.3962 7.31861 -0.001671 -0.002927 -0.001556 -In 16.10248 13.18499 13.16081 0.000145 -0.001006 0.002842 -In 13.18499 16.10248 13.16081 -0.001006 0.000145 0.002842 -In 13.19156 13.19156 16.11482 -0.000695 -0.000695 -0.001415 -In 16.10248 4.37628 4.40047 0.000145 0.001006 -0.002842 -In 4.37628 16.10248 4.40047 0.001006 0.000145 -0.002842 -In 4.36971 4.36971 16.11482 0.000695 0.000695 -0.001415 -In 13.19156 4.36971 1.44645 -0.000695 0.000695 0.001415 -In 13.18499 1.4588 4.40047 -0.001006 -0.000145 -0.002842 -In 4.36971 13.19156 1.44645 0.000695 -0.000695 0.001415 -In 1.4588 13.18499 4.40047 -0.000145 -0.001006 -0.002842 -In 4.37628 1.4588 13.16081 0.001006 -0.000145 0.002842 -In 1.4588 4.37628 13.16081 -0.000145 0.001006 0.002842 -In 16.09719 16.09719 10.23819 5.0e-5 5.0e-5 0.000125 -In 16.12438 10.26038 16.11715 -0.003076 -0.006106 -0.002522 -In 10.26038 16.12438 16.11715 -0.006106 -0.003076 -0.002522 -In 16.12438 7.3009 1.44412 -0.003076 0.006106 0.002522 -In 16.09719 1.46408 7.32308 5.0e-5 -5.0e-5 -0.000125 -In 7.3009 16.12438 1.44412 0.006106 -0.003076 0.002522 -In 1.46408 16.09719 7.32308 -5.0e-5 5.0e-5 -0.000125 -In 7.3009 1.4369 16.11715 0.006106 0.003076 -0.002522 -In 1.4369 7.3009 16.11715 0.003076 0.006106 -0.002522 -In 10.26038 1.4369 1.44412 -0.006106 0.003076 0.002522 -In 1.4369 10.26038 1.44412 0.003076 -0.006106 0.002522 -In 1.46408 1.46408 10.23819 -5.0e-5 -5.0e-5 0.000125 -In 16.1003 16.1003 4.39909 -0.000469 -0.000469 -0.001203 -In 16.10359 4.3796 16.08569 -0.000368 -0.00078 0.00243 -In 16.10359 13.18167 1.47558 -0.000368 0.00078 -0.00243 -In 4.3796 16.10359 16.08569 -0.00078 -0.000368 0.00243 -In 13.18167 16.10359 1.47558 0.00078 -0.000368 -0.00243 -In 16.1003 1.46098 13.16218 -0.000469 0.000469 0.001203 -In 13.18167 1.45769 16.08569 0.00078 0.000368 0.00243 -In 1.46098 16.1003 13.16218 0.000469 -0.000469 0.001203 -In 1.45769 13.18167 16.08569 0.000368 0.00078 0.00243 -In 4.3796 1.45769 1.47558 -0.00078 0.000368 -0.00243 -In 1.45769 4.3796 1.47558 0.000368 -0.00078 -0.00243 -In 1.46098 1.46098 4.39909 0.000469 0.000469 -0.001203 -In 16.10153 16.10153 16.09704 0.000208 0.000208 -0.000414 -In 16.10153 1.45975 1.46424 0.000208 -0.000208 0.000414 -In 1.45975 16.10153 1.46424 -0.000208 0.000208 0.000414 -In 1.45975 1.45975 16.09704 -0.000208 -0.000208 -0.000414 -P 8.78064 8.78064 9.80832 -0.0 -0.0 -0.028369 -P 8.78064 8.78064 7.75295 -0.0 -0.0 0.028369 -P 11.69228 11.69228 8.76622 0.013034 0.013034 0.000281 -P 11.81935 8.78541 11.84327 0.009031 -0.001718 4.0e-5 -P 8.78541 11.81935 11.84327 -0.001718 0.009031 4.0e-5 -P 11.81935 8.77587 5.718 0.009031 0.001718 -4.0e-5 -P 11.69228 5.86899 8.79506 0.013034 -0.013034 -0.000281 -P 8.77587 11.81935 5.718 0.001718 0.009031 -4.0e-5 -P 8.77587 5.74193 11.84327 0.001718 -0.009031 4.0e-5 -P 5.86899 11.69228 8.79506 -0.013034 0.013034 -0.000281 -P 5.74193 8.77587 11.84327 -0.009031 0.001718 4.0e-5 -P 8.78541 5.74193 5.718 -0.001718 -0.009031 -4.0e-5 -P 5.74193 8.78541 5.718 -0.009031 -0.001718 -4.0e-5 -P 5.86899 5.86899 8.76622 -0.013034 -0.013034 0.000281 -P 14.64163 8.78064 8.78064 -0.002137 -0.0 -0.0 -P 8.78064 14.64163 8.78064 -0.0 -0.002137 -0.0 -P 8.78064 8.78064 14.64295 -0.0 -0.0 0.002855 -P 8.78064 8.78064 2.91833 -0.0 -0.0 -0.002855 -P 8.78064 2.91965 8.78064 -0.0 0.002137 -0.0 -P 2.91965 8.78064 8.78064 0.002137 -0.0 -0.0 -P 14.63719 11.71458 11.71093 0.002517 0.001156 6.6e-5 -P 11.71458 14.63719 11.71093 0.001156 0.002517 6.6e-5 -P 11.72843 11.72843 14.66395 -0.000826 -0.000826 0.001415 -P 14.62418 11.70083 5.85906 0.003545 0.004764 -0.001371 -P 11.70083 14.62418 5.85906 0.004764 0.003545 -0.001371 -P 14.62418 5.86044 11.70222 0.003545 -0.004764 0.001371 -P 11.71305 5.84822 14.649 0.001285 -0.001285 -0.000537 -P 5.86044 14.62418 11.70222 -0.004764 0.003545 0.001371 -P 5.84822 11.71305 14.649 -0.001285 0.001285 -0.000537 -P 14.63719 5.84669 5.85035 0.002517 -0.001156 -6.6e-5 -P 11.71305 11.71305 2.91228 0.001285 0.001285 0.000537 -P 11.70083 2.9371 11.70222 0.004764 -0.003545 0.001371 -P 5.84669 14.63719 5.85035 -0.001156 0.002517 -6.6e-5 -P 5.83284 5.83284 14.66395 0.000826 0.000826 0.001415 -P 2.9371 11.70083 11.70222 -0.003545 0.004764 0.001371 -P 11.72843 5.83284 2.89733 -0.000826 0.000826 -0.001415 -P 11.71458 2.92408 5.85035 0.001156 -0.002517 -6.6e-5 -P 5.83284 11.72843 2.89733 0.000826 -0.000826 -0.001415 -P 2.92408 11.71458 5.85035 -0.002517 0.001156 -6.6e-5 -P 5.84669 2.92408 11.71093 -0.001156 -0.002517 6.6e-5 -P 2.92408 5.84669 11.71093 -0.002517 -0.001156 6.6e-5 -P 5.84822 5.84822 2.91228 -0.001285 -0.001285 0.000537 -P 5.86044 2.9371 5.85906 -0.004764 -0.003545 -0.001371 -P 2.9371 5.86044 5.85906 -0.003545 -0.004764 -0.001371 -P 14.63065 14.63065 8.78223 0.000463 0.000463 0.00131 -P 14.68684 8.76406 14.69071 -0.002372 0.005778 -0.003902 -P 8.76406 14.68684 14.69071 0.005778 -0.002372 -0.003902 -P 14.68684 8.79721 2.87057 -0.002372 -0.005778 0.003902 -P 14.63065 2.93062 8.77905 0.000463 -0.000463 -0.00131 -P 8.79721 14.68684 2.87057 -0.005778 -0.002372 0.003902 -P 8.79721 2.87444 14.69071 -0.005778 0.002372 -0.003902 -P 2.93062 14.63065 8.77905 -0.000463 0.000463 -0.00131 -P 2.87444 8.79721 14.69071 0.002372 -0.005778 -0.003902 -P 8.76406 2.87444 2.87057 0.005778 0.002372 0.003902 -P 2.87444 8.76406 2.87057 0.002372 0.005778 0.003902 -P 2.93062 2.93062 8.78223 -0.000463 -0.000463 0.00131 -P 0.0 11.70716 8.78064 -0.0 0.000131 -0.0 -P 0.0 8.78064 11.70815 -0.0 -0.0 0.001451 -P 11.70716 0.0 8.78064 0.000131 -0.0 -0.0 -P 8.78064 0.0 11.70815 -0.0 -0.0 0.001451 -P 11.70937 8.78064 0.0 0.002973 -0.0 -0.0 -P 8.78064 11.70937 0.0 -0.0 0.002973 -0.0 -P 0.0 8.78064 5.85313 -0.0 -0.0 -0.001451 -P 0.0 5.85412 8.78064 -0.0 -0.000131 -0.0 -P 8.78064 0.0 5.85313 -0.0 -0.0 -0.001451 -P 5.85412 0.0 8.78064 -0.000131 -0.0 -0.0 -P 8.78064 5.85191 0.0 -0.0 -0.002973 -0.0 -P 5.85191 8.78064 0.0 -0.002973 -0.0 -0.0 -P 14.64234 14.64234 14.62949 -1.5e-5 -1.5e-5 0.000367 -P 14.63731 14.63731 2.93925 0.001123 0.001123 -0.003718 -P 14.63731 2.92397 14.62203 0.001123 -0.001123 0.003718 -P 2.92397 14.63731 14.62203 -0.001123 0.001123 0.003718 -P 14.64234 2.91893 2.93178 -1.5e-5 1.5e-5 -0.000367 -P 2.91893 14.64234 2.93178 1.5e-5 -1.5e-5 -0.000367 -P 2.91893 2.91893 14.62949 1.5e-5 1.5e-5 0.000367 -P 2.92397 2.92397 2.93925 -0.001123 -0.001123 -0.003718 -P 0.00587 14.63736 11.69558 -0.003276 1.1e-5 0.005455 -P 17.55924 11.71806 14.62437 0.001684 0.001888 0.000737 -P 14.63736 0.00587 11.69558 1.1e-5 -0.003276 0.005455 -P 14.6506 11.72116 0.00546 -0.001739 0.002391 -0.001822 -P 11.71806 17.55924 14.62437 0.001888 0.001684 0.000737 -P 11.72116 14.6506 0.00546 0.002391 -0.001739 -0.001822 -P 17.55541 14.63736 5.8657 0.003276 1.1e-5 -0.005455 -P 14.63736 17.55541 5.8657 1.1e-5 0.003276 -0.005455 -P 0.00204 5.84322 14.62437 -0.001684 -0.001888 0.000737 -P 14.6506 5.84011 17.55582 -0.001739 -0.002391 0.001822 -P 0.00204 11.71806 2.93691 -0.001684 0.001888 -0.000737 -P 5.84322 0.00204 14.62437 -0.001888 -0.001684 0.000737 -P 5.84011 14.6506 17.55582 -0.002391 -0.001739 0.001822 -P 11.71806 0.00204 2.93691 0.001888 -0.001684 -0.000737 -P 17.55541 2.92391 11.69558 0.003276 -1.1e-5 0.005455 -P 11.72116 2.91068 17.55582 0.002391 0.001739 0.001822 -P 17.55924 5.84322 2.93691 0.001684 -0.001888 -0.000737 -P 2.92391 17.55541 11.69558 -1.1e-5 0.003276 0.005455 -P 0.00587 2.92391 5.8657 -0.003276 -1.1e-5 -0.005455 -P 2.91068 11.72116 17.55582 0.001739 0.002391 0.001822 -P 5.84322 17.55924 2.93691 -0.001888 0.001684 -0.000737 -P 2.92391 0.00587 5.8657 -1.1e-5 -0.003276 -0.005455 -P 5.84011 2.91068 0.00546 -0.002391 0.001739 -0.001822 -P 2.91068 5.84011 0.00546 0.001739 -0.002391 -0.001822 -P 0.0 0.0 8.78064 -0.0 -0.0 -0.0 -P 0.0 8.78064 0.0 -0.0 -0.0 -0.0 -P 8.78064 0.0 0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 14.62876 -0.0 -0.0 0.002139 -P 0.0 14.63811 0.0 -0.0 0.002094 -0.0 -P 14.63811 0.0 0.0 0.002094 -0.0 -0.0 -P 0.0 0.0 2.93252 -0.0 -0.0 -0.002139 -P 0.0 2.92316 0.0 -0.0 -0.002094 -0.0 -P 2.92316 0.0 0.0 -0.002094 -0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12477394 stress="-6.13636 0.0 -0.0 0.0 -6.13636 0.0 -0.0 0.0 -4.61236" pbc="T T T" -In 10.44184 10.44184 10.55264 -0.006871 -0.006871 -0.002719 -In 10.44184 7.11944 7.00863 -0.006871 0.006871 0.002719 -In 7.11944 10.44184 7.00863 0.006871 -0.006871 0.002719 -In 7.11944 7.11944 10.55264 0.006871 0.006871 -0.002719 -In 13.16533 10.21288 7.31036 0.003834 0.004715 0.001642 -In 13.16533 7.3484 10.25091 0.003834 -0.004715 -0.001642 -In 10.21288 13.16533 7.31036 0.004715 0.003834 0.001642 -In 10.2457 7.31558 13.18886 -0.000654 0.000654 0.005236 -In 7.3484 13.16533 10.25091 -0.004715 0.003834 -0.001642 -In 7.31558 10.2457 13.18886 0.000654 -0.000654 0.005236 -In 10.2457 10.2457 4.37242 -0.000654 -0.000654 -0.005236 -In 10.21288 4.39595 10.25091 0.004715 -0.003834 -0.001642 -In 4.39595 10.21288 10.25091 -0.003834 0.004715 -0.001642 -In 7.31558 7.31558 4.37242 0.000654 0.000654 -0.005236 -In 7.3484 4.39595 7.31036 -0.004715 -0.003834 0.001642 -In 4.39595 7.3484 7.31036 -0.003834 -0.004715 0.001642 -In 13.1635 13.1635 10.23431 0.00788 0.00788 0.002832 -In 13.26123 10.26537 13.26891 -0.00606 -0.005692 -0.00752 -In 10.26537 13.26123 13.26891 -0.005692 -0.00606 -0.00752 -In 13.26123 7.29591 4.29237 -0.00606 0.005692 0.00752 -In 13.1635 4.39778 7.32697 0.00788 -0.00788 -0.002832 -In 7.29591 13.26123 4.29237 0.005692 -0.00606 0.00752 -In 4.39778 13.1635 7.32697 -0.00788 0.00788 -0.002832 -In 7.29591 4.30005 13.26891 0.005692 0.00606 -0.00752 -In 4.30005 7.29591 13.26891 0.00606 0.005692 -0.00752 -In 10.26537 4.30005 4.29237 -0.005692 0.00606 0.00752 -In 4.30005 10.26537 4.29237 0.00606 -0.005692 0.00752 -In 4.39778 4.39778 10.23431 -0.00788 -0.00788 0.002832 -In 16.09925 10.24861 10.24926 0.001049 -0.000986 -0.000229 -In 10.24861 16.09925 10.24926 -0.000986 0.001049 -0.000229 -In 10.25036 10.25036 16.09882 0.000706 0.000706 0.004124 -In 16.09925 7.31266 7.31202 0.001049 0.000986 0.000229 -In 13.16821 13.16821 4.39067 0.002364 0.002364 -0.002293 -In 13.16821 4.39306 13.1706 0.002364 -0.002364 0.002293 -In 7.31266 16.09925 7.31202 0.000986 0.001049 0.000229 -In 7.31092 7.31092 16.09882 -0.000706 -0.000706 0.004124 -In 4.39306 13.16821 13.1706 -0.002364 0.002364 0.002293 -In 10.25036 7.31092 1.46246 0.000706 -0.000706 -0.004124 -In 7.31092 10.25036 1.46246 -0.000706 0.000706 -0.004124 -In 10.24861 1.46203 7.31202 -0.000986 -0.001049 0.000229 -In 7.31266 1.46203 10.24926 0.000986 -0.001049 -0.000229 -In 1.46203 10.24861 7.31202 -0.001049 -0.000986 0.000229 -In 1.46203 7.31266 10.24926 -0.001049 0.000986 -0.000229 -In 4.39306 4.39306 4.39067 -0.002364 -0.002364 -0.002293 -In 16.0911 13.1653 7.31847 0.001993 0.003233 -0.001021 -In 13.1653 16.0911 7.31847 0.003233 0.001993 -0.001021 -In 16.09979 7.31268 13.16925 0.00018 0.000819 0.002393 -In 13.17747 7.30906 16.11237 0.003386 -0.00038 -0.001449 -In 7.31268 16.09979 13.16925 0.000819 0.00018 0.002393 -In 7.30906 13.17747 16.11237 -0.00038 0.003386 -0.001449 -In 16.09979 10.24859 4.39203 0.00018 -0.000819 -0.002393 -In 16.0911 4.39598 10.24281 0.001993 -0.003233 0.001021 -In 10.24859 16.09979 4.39203 -0.000819 0.00018 -0.002393 -In 10.25221 4.3838 16.11237 0.00038 -0.003386 -0.001449 -In 4.39598 16.0911 10.24281 -0.003233 0.001993 0.001021 -In 4.3838 10.25221 16.11237 -0.003386 0.00038 -0.001449 -In 13.17747 10.25221 1.44891 0.003386 0.00038 0.001449 -In 10.25221 13.17747 1.44891 0.00038 0.003386 0.001449 -In 13.1653 1.47018 10.24281 0.003233 -0.001993 0.001021 -In 10.24859 1.46149 13.16925 -0.000819 -0.00018 0.002393 -In 1.47018 13.1653 10.24281 -0.001993 0.003233 0.001021 -In 1.46149 10.24859 13.16925 -0.00018 -0.000819 0.002393 -In 7.30906 4.3838 1.44891 -0.00038 -0.003386 0.001449 -In 7.31268 1.46149 4.39203 0.000819 -0.00018 -0.002393 -In 4.3838 7.30906 1.44891 -0.003386 -0.00038 0.001449 -In 4.39598 1.47018 7.31847 -0.003233 -0.001993 -0.001021 -In 1.46149 7.31268 4.39203 -0.00018 0.000819 -0.002393 -In 1.47018 4.39598 7.31847 -0.001993 -0.003233 -0.001021 -In 16.10243 13.18487 13.16105 1.0e-6 -0.000932 0.00287 -In 13.18487 16.10243 13.16105 -0.000932 1.0e-6 0.00287 -In 13.19151 13.19151 16.11463 -0.000582 -0.000582 -0.001544 -In 16.10243 4.37641 4.40022 1.0e-6 0.000932 -0.00287 -In 4.37641 16.10243 4.40022 0.000932 1.0e-6 -0.00287 -In 4.36976 4.36976 16.11463 0.000582 0.000582 -0.001544 -In 13.19151 4.36976 1.44664 -0.000582 0.000582 0.001544 -In 13.18487 1.45884 4.40022 -0.000932 -1.0e-6 -0.00287 -In 4.36976 13.19151 1.44664 0.000582 -0.000582 0.001544 -In 1.45884 13.18487 4.40022 -1.0e-6 -0.000932 -0.00287 -In 4.37641 1.45884 13.16105 0.000932 -1.0e-6 0.00287 -In 1.45884 4.37641 13.16105 -1.0e-6 0.000932 0.00287 -In 16.09723 16.09723 10.23825 -0.000153 -0.000153 0.000562 -In 16.12418 10.26016 16.11696 -0.002101 -0.004375 -0.00161 -In 10.26016 16.12418 16.11696 -0.004375 -0.002101 -0.00161 -In 16.12418 7.30111 1.44432 -0.002101 0.004375 0.00161 -In 16.09723 1.46404 7.32303 -0.000153 0.000153 -0.000562 -In 7.30111 16.12418 1.44432 0.004375 -0.002101 0.00161 -In 1.46404 16.09723 7.32303 0.000153 -0.000153 -0.000562 -In 7.30111 1.43709 16.11696 0.004375 0.002101 -0.00161 -In 1.43709 7.30111 16.11696 0.002101 0.004375 -0.00161 -In 10.26016 1.43709 1.44432 -0.004375 0.002101 0.00161 -In 1.43709 10.26016 1.44432 0.002101 -0.004375 0.00161 -In 1.46404 1.46404 10.23825 0.000153 0.000153 0.000562 -In 16.10029 16.10029 4.39897 -0.000312 -0.000312 -0.001448 -In 16.10361 4.37956 16.0859 -0.000474 -0.000816 0.002498 -In 16.10361 13.18171 1.47537 -0.000474 0.000816 -0.002498 -In 4.37956 16.10361 16.0859 -0.000816 -0.000474 0.002498 -In 13.18171 16.10361 1.47537 0.000816 -0.000474 -0.002498 -In 16.10029 1.46098 13.1623 -0.000312 0.000312 0.001448 -In 13.18171 1.45767 16.0859 0.000816 0.000474 0.002498 -In 1.46098 16.10029 13.1623 0.000312 -0.000312 0.001448 -In 1.45767 13.18171 16.0859 0.000474 0.000816 0.002498 -In 4.37956 1.45767 1.47537 -0.000816 0.000474 -0.002498 -In 1.45767 4.37956 1.47537 0.000474 -0.000816 -0.002498 -In 1.46098 1.46098 4.39897 0.000312 0.000312 -0.001448 -In 16.10153 16.10153 16.097 0.000254 0.000254 -0.000367 -In 16.10153 1.45975 1.46427 0.000254 -0.000254 0.000367 -In 1.45975 16.10153 1.46427 -0.000254 0.000254 0.000367 -In 1.45975 1.45975 16.097 -0.000254 -0.000254 -0.000367 -P 8.78064 8.78064 9.80809 -0.0 -0.0 -0.017694 -P 8.78064 8.78064 7.75318 -0.0 -0.0 0.017694 -P 11.69309 11.69309 8.76641 0.008344 0.008344 0.002904 -P 11.81951 8.78512 11.84304 0.006008 -0.005203 -0.001126 -P 8.78512 11.81951 11.84304 -0.005203 0.006008 -0.001126 -P 11.81951 8.77615 5.71824 0.006008 0.005203 0.001126 -P 11.69309 5.86818 8.79487 0.008344 -0.008344 -0.002904 -P 8.77615 11.81951 5.71824 0.005203 0.006008 0.001126 -P 8.77615 5.74176 11.84304 0.005203 -0.006008 -0.001126 -P 5.86818 11.69309 8.79487 -0.008344 0.008344 -0.002904 -P 5.74176 8.77615 11.84304 -0.006008 0.005203 -0.001126 -P 8.78512 5.74176 5.71824 -0.005203 -0.006008 0.001126 -P 5.74176 8.78512 5.71824 -0.006008 -0.005203 0.001126 -P 5.86818 5.86818 8.76641 -0.008344 -0.008344 0.002904 -P 14.64153 8.78064 8.78064 -0.001262 -0.0 0.0 -P 8.78064 14.64153 8.78064 -0.0 -0.001262 0.0 -P 8.78064 8.78064 14.64322 -0.0 -0.0 0.003439 -P 8.78064 8.78064 2.91806 -0.0 -0.0 -0.003439 -P 8.78064 2.91975 8.78064 -0.0 0.001262 0.0 -P 2.91975 8.78064 8.78064 0.001262 -0.0 0.0 -P 14.63733 11.71465 11.71097 0.001593 -0.000106 0.0005 -P 11.71465 14.63733 11.71097 -0.000106 0.001593 0.0005 -P 11.72838 11.72838 14.66394 -0.001567 -0.001567 -0.000698 -P 14.62446 11.70115 5.85888 0.002802 0.003081 -0.001138 -P 11.70115 14.62446 5.85888 0.003081 0.002802 -0.001138 -P 14.62446 5.86012 11.70239 0.002802 -0.003081 0.001138 -P 11.7132 5.84807 14.64903 0.000477 -0.000477 -0.00048 -P 5.86012 14.62446 11.70239 -0.003081 0.002802 0.001138 -P 5.84807 11.7132 14.64903 -0.000477 0.000477 -0.00048 -P 14.63733 5.84662 5.85031 0.001593 0.000106 -0.0005 -P 11.7132 11.7132 2.91225 0.000477 0.000477 0.00048 -P 11.70115 2.93682 11.70239 0.003081 -0.002802 0.001138 -P 5.84662 14.63733 5.85031 0.000106 0.001593 -0.0005 -P 5.8329 5.8329 14.66394 0.001567 0.001567 -0.000698 -P 2.93682 11.70115 11.70239 -0.002802 0.003081 0.001138 -P 11.72838 5.8329 2.89733 -0.001567 0.001567 0.000698 -P 11.71465 2.92394 5.85031 -0.000106 -0.001593 -0.0005 -P 5.8329 11.72838 2.89733 0.001567 -0.001567 0.000698 -P 2.92394 11.71465 5.85031 -0.001593 -0.000106 -0.0005 -P 5.84662 2.92394 11.71097 0.000106 -0.001593 0.0005 -P 2.92394 5.84662 11.71097 -0.001593 0.000106 0.0005 -P 5.84807 5.84807 2.91225 -0.000477 -0.000477 0.00048 -P 5.86012 2.93682 5.85888 -0.003081 -0.002802 -0.001138 -P 2.93682 5.86012 5.85888 -0.002802 -0.003081 -0.001138 -P 14.63071 14.63071 8.78225 0.001892 0.001892 0.000108 -P 14.68658 8.76437 14.69033 -0.00223 0.003768 -0.003296 -P 8.76437 14.68658 14.69033 0.003768 -0.00223 -0.003296 -P 14.68658 8.79691 2.87094 -0.00223 -0.003768 0.003296 -P 14.63071 2.93056 8.77903 0.001892 -0.001892 -0.000108 -P 8.79691 14.68658 2.87094 -0.003768 -0.00223 0.003296 -P 8.79691 2.8747 14.69033 -0.003768 0.00223 -0.003296 -P 2.93056 14.63071 8.77903 -0.001892 0.001892 -0.000108 -P 2.8747 8.79691 14.69033 0.00223 -0.003768 -0.003296 -P 8.76437 2.8747 2.87094 0.003768 0.00223 0.003296 -P 2.8747 8.76437 2.87094 0.00223 0.003768 0.003296 -P 2.93056 2.93056 8.78225 -0.001892 -0.001892 0.000108 -P 0.0 11.70723 8.78064 -0.0 -0.000114 0.0 -P 0.0 8.78064 11.7083 -0.0 -0.0 0.000872 -P 11.70723 0.0 8.78064 -0.000114 -0.0 0.0 -P 8.78064 0.0 11.7083 -0.0 -0.0 0.000872 -P 11.70967 8.78064 0.0 0.001924 -0.0 0.0 -P 8.78064 11.70967 0.0 -0.0 0.001924 0.0 -P 0.0 8.78064 5.85298 -0.0 -0.0 -0.000872 -P 0.0 5.85405 8.78064 -0.0 0.000114 0.0 -P 8.78064 0.0 5.85298 -0.0 -0.0 -0.000872 -P 5.85405 0.0 8.78064 0.000114 -0.0 0.0 -P 8.78064 5.8516 0.0 -0.0 -0.001924 0.0 -P 5.8516 8.78064 0.0 -0.001924 -0.0 0.0 -P 14.64233 14.64233 14.62952 -5.8e-5 -5.8e-5 0.00073 -P 14.63738 14.63738 2.939 0.001035 0.001035 -0.003387 -P 14.63738 2.9239 14.62227 0.001035 -0.001035 0.003387 -P 2.9239 14.63738 14.62227 -0.001035 0.001035 0.003387 -P 14.64233 2.91894 2.93175 -5.8e-5 5.8e-5 -0.00073 -P 2.91894 14.64233 2.93175 5.8e-5 -5.8e-5 -0.00073 -P 2.91894 2.91894 14.62952 5.8e-5 5.8e-5 0.00073 -P 2.9239 2.9239 2.939 -0.001035 -0.001035 -0.003387 -P 0.00564 14.63735 11.69593 -0.002309 0.00067 0.0039 -P 17.55932 11.71816 14.62447 0.001097 0.000489 0.001922 -P 14.63735 0.00564 11.69593 0.00067 -0.002309 0.0039 -P 14.65051 11.7213 0.0053 -0.000669 0.000731 -0.001692 -P 11.71816 17.55932 14.62447 0.000489 0.001097 0.001922 -P 11.7213 14.65051 0.0053 0.000731 -0.000669 -0.001692 -P 17.55563 14.63735 5.86534 0.002309 0.00067 -0.0039 -P 14.63735 17.55563 5.86534 0.00067 0.002309 -0.0039 -P 0.00195 5.84311 14.62447 -0.001097 -0.000489 0.001922 -P 14.65051 5.83997 17.55597 -0.000669 -0.000731 0.001692 -P 0.00195 11.71816 2.93681 -0.001097 0.000489 -0.001922 -P 5.84311 0.00195 14.62447 -0.000489 -0.001097 0.001922 -P 5.83997 14.65051 17.55597 -0.000731 -0.000669 0.001692 -P 11.71816 0.00195 2.93681 0.000489 -0.001097 -0.001922 -P 17.55563 2.92392 11.69593 0.002309 -0.00067 0.0039 -P 11.7213 2.91076 17.55597 0.000731 0.000669 0.001692 -P 17.55932 5.84311 2.93681 0.001097 -0.000489 -0.001922 -P 2.92392 17.55563 11.69593 -0.00067 0.002309 0.0039 -P 0.00564 2.92392 5.86534 -0.002309 -0.00067 -0.0039 -P 2.91076 11.7213 17.55597 0.000669 0.000731 0.001692 -P 5.84311 17.55932 2.93681 -0.000489 0.001097 -0.001922 -P 2.92392 0.00564 5.86534 -0.00067 -0.002309 -0.0039 -P 5.83997 2.91076 0.0053 -0.000731 0.000669 -0.001692 -P 2.91076 5.83997 0.0053 0.000669 -0.000731 -0.001692 -P 0.0 0.0 8.78064 -0.0 -0.0 0.0 -P 0.0 8.78064 0.0 -0.0 -0.0 0.0 -P 8.78064 0.0 0.0 -0.0 -0.0 0.0 -P 0.0 0.0 14.62888 -0.0 -0.0 0.001407 -P 0.0 14.63827 0.0 -0.0 0.001441 0.0 -P 14.63827 0.0 0.0 0.001441 -0.0 0.0 -P 0.0 0.0 2.9324 -0.0 -0.0 -0.001407 -P 0.0 2.92301 0.0 -0.0 -0.001441 0.0 -P 2.92301 0.0 0.0 -0.001441 -0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.1251158 stress="-6.13526 0.0 0.0 0.0 -6.13526 0.0 0.0 0.0 -4.60084" pbc="T T T" -In 10.44258 10.44258 10.55373 -0.011848 -0.011848 -0.013416 -In 10.44258 7.1187 7.00755 -0.011848 0.011848 0.013416 -In 7.1187 10.44258 7.00755 0.011848 -0.011848 0.013416 -In 7.1187 7.1187 10.55373 0.011848 0.011848 -0.013416 -In 13.16565 10.21374 7.31064 0.005244 0.003552 0.000449 -In 13.16565 7.34753 10.25063 0.005244 -0.003552 -0.000449 -In 10.21374 13.16565 7.31064 0.003552 0.005244 0.000449 -In 10.24558 7.31569 13.18941 0.000777 -0.000777 0.002881 -In 7.34753 13.16565 10.25063 -0.003552 0.005244 -0.000449 -In 7.31569 10.24558 13.18941 -0.000777 0.000777 0.002881 -In 10.24558 10.24558 4.37186 0.000777 0.000777 -0.002881 -In 10.21374 4.39562 10.25063 0.003552 -0.005244 -0.000449 -In 4.39562 10.21374 10.25063 -0.005244 0.003552 -0.000449 -In 7.31569 7.31569 4.37186 -0.000777 -0.000777 -0.002881 -In 7.34753 4.39562 7.31064 -0.003552 -0.005244 0.000449 -In 4.39562 7.34753 7.31064 -0.005244 -0.003552 0.000449 -In 13.16406 13.16406 10.23473 0.009236 0.009236 0.004076 -In 13.26034 10.26497 13.26794 -0.001211 -0.000348 -0.002942 -In 10.26497 13.26034 13.26794 -0.000348 -0.001211 -0.002942 -In 13.26034 7.29631 4.29333 -0.001211 0.000348 0.002942 -In 13.16406 4.39721 7.32654 0.009236 -0.009236 -0.004076 -In 7.29631 13.26034 4.29333 0.000348 -0.001211 0.002942 -In 4.39721 13.16406 7.32654 -0.009236 0.009236 -0.004076 -In 7.29631 4.30094 13.26794 0.000348 0.001211 -0.002942 -In 4.30094 7.29631 13.26794 0.001211 0.000348 -0.002942 -In 10.26497 4.30094 4.29333 -0.000348 0.001211 0.002942 -In 4.30094 10.26497 4.29333 0.001211 -0.000348 0.002942 -In 4.39721 4.39721 10.23473 -0.009236 -0.009236 0.004076 -In 16.09934 10.24854 10.2493 0.000667 -0.000798 -0.000722 -In 10.24854 16.09934 10.2493 -0.000798 0.000667 -0.000722 -In 10.25042 10.25042 16.09918 0.001278 0.001278 0.004295 -In 16.09934 7.31273 7.31197 0.000667 0.000798 0.000722 -In 13.16845 13.16845 4.39048 0.002551 0.002551 -0.002232 -In 13.16845 4.39282 13.17079 0.002551 -0.002551 0.002232 -In 7.31273 16.09934 7.31197 0.000798 0.000667 0.000722 -In 7.31085 7.31085 16.09918 -0.001278 -0.001278 0.004295 -In 4.39282 13.16845 13.17079 -0.002551 0.002551 0.002232 -In 10.25042 7.31085 1.4621 0.001278 -0.001278 -0.004295 -In 7.31085 10.25042 1.4621 -0.001278 0.001278 -0.004295 -In 10.24854 1.46193 7.31197 -0.000798 -0.000667 0.000722 -In 7.31273 1.46193 10.2493 0.000798 -0.000667 -0.000722 -In 1.46193 10.24854 7.31197 -0.000667 -0.000798 0.000722 -In 1.46193 7.31273 10.2493 -0.000667 0.000798 -0.000722 -In 4.39282 4.39282 4.39048 -0.002551 -0.002551 -0.002232 -In 16.09137 13.16562 7.31827 0.002426 0.003632 -0.000211 -In 13.16562 16.09137 7.31827 0.003632 0.002426 -0.000211 -In 16.09987 7.31272 13.16952 -0.000686 0.000429 0.00171 -In 13.17783 7.309 16.11225 0.003233 -0.000288 -0.001719 -In 7.31272 16.09987 13.16952 0.000429 -0.000686 0.00171 -In 7.309 13.17783 16.11225 -0.000288 0.003233 -0.001719 -In 16.09987 10.24856 4.39175 -0.000686 -0.000429 -0.00171 -In 16.09137 4.39566 10.243 0.002426 -0.003632 0.000211 -In 10.24856 16.09987 4.39175 -0.000429 -0.000686 -0.00171 -In 10.25228 4.38345 16.11225 0.000288 -0.003233 -0.001719 -In 4.39566 16.09137 10.243 -0.003632 0.002426 0.000211 -In 4.38345 10.25228 16.11225 -0.003233 0.000288 -0.001719 -In 13.17783 10.25228 1.44903 0.003233 0.000288 0.001719 -In 10.25228 13.17783 1.44903 0.000288 0.003233 0.001719 -In 13.16562 1.4699 10.243 0.003632 -0.002426 0.000211 -In 10.24856 1.46141 13.16952 -0.000429 0.000686 0.00171 -In 1.4699 13.16562 10.243 -0.002426 0.003632 0.000211 -In 1.46141 10.24856 13.16952 0.000686 -0.000429 0.00171 -In 7.309 4.38345 1.44903 -0.000288 -0.003233 0.001719 -In 7.31272 1.46141 4.39175 0.000429 0.000686 -0.00171 -In 4.38345 7.309 1.44903 -0.003233 -0.000288 0.001719 -In 4.39566 1.4699 7.31827 -0.003632 -0.002426 -0.000211 -In 1.46141 7.31272 4.39175 0.000686 0.000429 -0.00171 -In 1.4699 4.39566 7.31827 -0.002426 -0.003632 -0.000211 -In 16.10237 13.18468 13.16141 -0.000194 -0.000757 0.00277 -In 13.18468 16.10237 13.16141 -0.000757 -0.000194 0.00277 -In 13.19144 13.19144 16.11436 -0.00038 -0.00038 -0.001621 -In 16.10237 4.3766 4.39986 -0.000194 0.000757 -0.00277 -In 4.3766 16.10237 4.39986 0.000757 -0.000194 -0.00277 -In 4.36984 4.36984 16.11436 0.00038 0.00038 -0.001621 -In 13.19144 4.36984 1.44691 -0.00038 0.00038 0.001621 -In 13.18468 1.4589 4.39986 -0.000757 0.000194 -0.00277 -In 4.36984 13.19144 1.44691 0.00038 -0.00038 0.001621 -In 1.4589 13.18468 4.39986 0.000194 -0.000757 -0.00277 -In 4.3766 1.4589 13.16141 0.000757 0.000194 0.00277 -In 1.4589 4.3766 13.16141 0.000194 0.000757 0.00277 -In 16.0973 16.0973 10.23833 -0.000487 -0.000487 0.001137 -In 16.12389 10.25986 16.11667 -0.000615 -0.001793 -0.000215 -In 10.25986 16.12389 16.11667 -0.001793 -0.000615 -0.000215 -In 16.12389 7.30142 1.4446 -0.000615 0.001793 0.000215 -In 16.0973 1.46398 7.32294 -0.000487 0.000487 -0.001137 -In 7.30142 16.12389 1.4446 0.001793 -0.000615 0.000215 -In 1.46398 16.0973 7.32294 0.000487 -0.000487 -0.001137 -In 7.30142 1.43738 16.11667 0.001793 0.000615 -0.000215 -In 1.43738 7.30142 16.11667 0.000615 0.001793 -0.000215 -In 10.25986 1.43738 1.4446 -0.001793 0.000615 0.000215 -In 1.43738 10.25986 1.4446 0.000615 -0.001793 0.000215 -In 1.46398 1.46398 10.23833 0.000487 0.000487 0.001137 -In 16.10028 16.10028 4.3988 -9.0e-5 -9.0e-5 -0.001762 -In 16.10363 4.3795 16.0862 -0.000643 -0.000854 0.002494 -In 16.10363 13.18177 1.47507 -0.000643 0.000854 -0.002494 -In 4.3795 16.10363 16.0862 -0.000854 -0.000643 0.002494 -In 13.18177 16.10363 1.47507 0.000854 -0.000643 -0.002494 -In 16.10028 1.46099 13.16248 -9.0e-5 9.0e-5 0.001762 -In 13.18177 1.45764 16.0862 0.000854 0.000643 0.002494 -In 1.46099 16.10028 13.16248 9.0e-5 -9.0e-5 0.001762 -In 1.45764 13.18177 16.0862 0.000643 0.000854 0.002494 -In 4.3795 1.45764 1.47507 -0.000854 0.000643 -0.002494 -In 1.45764 4.3795 1.47507 0.000643 -0.000854 -0.002494 -In 1.46099 1.46099 4.3988 9.0e-5 9.0e-5 -0.001762 -In 16.10153 16.10153 16.09696 0.000302 0.000302 -0.00033 -In 16.10153 1.45975 1.46432 0.000302 -0.000302 0.00033 -In 1.45975 16.10153 1.46432 -0.000302 0.000302 0.00033 -In 1.45975 1.45975 16.09696 -0.000302 -0.000302 -0.00033 -P 8.78064 8.78064 9.80775 0.0 -0.0 -0.002198 -P 8.78064 8.78064 7.75352 0.0 -0.0 0.002198 -P 11.69426 11.69426 8.76669 0.001667 0.001667 0.006702 -P 11.81975 8.78471 11.8427 0.001645 -0.010277 -0.002848 -P 8.78471 11.81975 11.8427 -0.010277 0.001645 -0.002848 -P 11.81975 8.77656 5.71857 0.001645 0.010277 0.002848 -P 11.69426 5.86702 8.79459 0.001667 -0.001667 -0.006702 -P 8.77656 11.81975 5.71857 0.010277 0.001645 0.002848 -P 8.77656 5.74152 11.8427 0.010277 -0.001645 -0.002848 -P 5.86702 11.69426 8.79459 -0.001667 0.001667 -0.006702 -P 5.74152 8.77656 11.8427 -0.001645 0.010277 -0.002848 -P 8.78471 5.74152 5.71857 -0.010277 -0.001645 0.002848 -P 5.74152 8.78471 5.71857 -0.001645 -0.010277 0.002848 -P 5.86702 5.86702 8.76669 -0.001667 -0.001667 0.006702 -P 14.64138 8.78064 8.78064 -2.3e-5 0.0 -0.0 -P 8.78064 14.64138 8.78064 0.0 -2.3e-5 -0.0 -P 8.78064 8.78064 14.6436 0.0 -0.0 0.004321 -P 8.78064 8.78064 2.91767 0.0 -0.0 -0.004321 -P 8.78064 2.91989 8.78064 0.0 2.3e-5 -0.0 -P 2.91989 8.78064 8.78064 2.3e-5 -0.0 -0.0 -P 14.63753 11.71476 11.71102 0.000268 -0.001917 0.001134 -P 11.71476 14.63753 11.71102 -0.001917 0.000268 0.001134 -P 11.7283 11.7283 14.66393 -0.002664 -0.002664 -0.003779 -P 14.62486 11.70162 5.85862 0.001755 0.000687 -0.000825 -P 11.70162 14.62486 5.85862 0.000687 0.001755 -0.000825 -P 14.62486 5.85966 11.70265 0.001755 -0.000687 0.000825 -P 11.71342 5.84785 14.64907 -0.000656 0.000656 -0.000392 -P 5.85966 14.62486 11.70265 -0.000687 0.001755 0.000825 -P 5.84785 11.71342 14.64907 0.000656 -0.000656 -0.000392 -P 14.63753 5.84652 5.85026 0.000268 0.001917 -0.001134 -P 11.71342 11.71342 2.91221 -0.000656 -0.000656 0.000392 -P 11.70162 2.93642 11.70265 0.000687 -0.001755 0.000825 -P 5.84652 14.63753 5.85026 0.001917 0.000268 -0.001134 -P 5.83298 5.83298 14.66393 0.002664 0.002664 -0.003779 -P 2.93642 11.70162 11.70265 -0.001755 0.000687 0.000825 -P 11.7283 5.83298 2.89734 -0.002664 0.002664 0.003779 -P 11.71476 2.92374 5.85026 -0.001917 -0.000268 -0.001134 -P 5.83298 11.7283 2.89734 0.002664 -0.002664 0.003779 -P 2.92374 11.71476 5.85026 -0.000268 -0.001917 -0.001134 -P 5.84652 2.92374 11.71102 0.001917 -0.000268 0.001134 -P 2.92374 5.84652 11.71102 -0.000268 0.001917 0.001134 -P 5.84785 5.84785 2.91221 0.000656 0.000656 0.000392 -P 5.85966 2.93642 5.85862 -0.000687 -0.001755 -0.000825 -P 2.93642 5.85966 5.85862 -0.001755 -0.000687 -0.000825 -P 14.6308 14.6308 8.78228 0.003979 0.003979 -0.001639 -P 14.6862 8.76481 14.68979 -0.002052 0.000877 -0.002466 -P 8.76481 14.6862 14.68979 0.000877 -0.002052 -0.002466 -P 14.6862 8.79647 2.87149 -0.002052 -0.000877 0.002466 -P 14.6308 2.93048 8.779 0.003979 -0.003979 0.001639 -P 8.79647 14.6862 2.87149 -0.000877 -0.002052 0.002466 -P 8.79647 2.87507 14.68979 -0.000877 0.002052 -0.002466 -P 2.93048 14.6308 8.779 -0.003979 0.003979 0.001639 -P 2.87507 8.79647 14.68979 0.002052 -0.000877 -0.002466 -P 8.76481 2.87507 2.87149 0.000877 0.002052 0.002466 -P 2.87507 8.76481 2.87149 0.002052 0.000877 0.002466 -P 2.93048 2.93048 8.78228 -0.003979 -0.003979 -0.001639 -P 0.0 11.70733 8.78064 0.0 -0.000442 -0.0 -P 0.0 8.78064 11.70852 0.0 -0.0 6.9e-5 -P 11.70733 0.0 8.78064 -0.000442 0.0 -0.0 -P 8.78064 0.0 11.70852 0.0 -0.0 6.9e-5 -P 11.71012 8.78064 -0.0 0.00046 -0.0 -0.0 -P 8.78064 11.71012 -0.0 0.0 0.00046 -0.0 -P 0.0 8.78064 5.85276 0.0 0.0 -6.9e-5 -P 0.0 5.85394 8.78064 0.0 0.000442 -0.0 -P 8.78064 0.0 5.85276 0.0 -0.0 -6.9e-5 -P 5.85394 0.0 8.78064 0.000442 0.0 -0.0 -P 8.78064 5.85116 -0.0 0.0 -0.00046 -0.0 -P 5.85116 8.78064 -0.0 -0.00046 0.0 -0.0 -P 14.64232 14.64232 14.62957 -0.00012 -0.00012 0.001269 -P 14.63748 14.63748 2.93865 0.000921 0.000921 -0.002939 -P 14.63748 2.9238 14.62262 0.000921 -0.000921 0.002939 -P 2.9238 14.63748 14.62262 -0.000921 0.000921 0.002939 -P 14.64232 2.91895 2.93171 -0.00012 0.00012 -0.001269 -P 2.91895 14.64232 2.93171 0.00012 -0.00012 -0.001269 -P 2.91895 2.91895 14.62957 0.00012 0.00012 0.001269 -P 2.9238 2.9238 2.93865 -0.000921 -0.000921 -0.002939 -P 0.00532 14.63734 11.69645 -0.000941 0.001621 0.001691 -P 17.55945 11.71831 14.62461 0.000255 -0.001515 0.003652 -P 14.63734 0.00532 11.69645 0.001621 -0.000941 0.001691 -P 14.65039 11.7215 0.00508 0.000871 -0.001649 -0.001533 -P 11.71831 17.55945 14.62461 -0.001515 0.000255 0.003652 -P 11.7215 14.65039 0.00508 -0.001649 0.000871 -0.001533 -P 17.55595 14.63734 5.86483 0.000941 0.001621 -0.001691 -P 14.63734 17.55595 5.86483 0.001621 0.000941 -0.001691 -P 0.00182 5.84297 14.62461 -0.000255 0.001515 0.003652 -P 14.65039 5.83977 17.5562 0.000871 0.001649 0.001533 -P 0.00182 11.71831 2.93666 -0.000255 -0.001515 -0.003652 -P 5.84297 0.00182 14.62461 0.001515 -0.000255 0.003652 -P 5.83977 14.65039 17.5562 0.001649 0.000871 0.001533 -P 11.71831 0.00182 2.93666 -0.001515 -0.000255 -0.003652 -P 17.55595 2.92393 11.69645 0.000941 -0.001621 0.001691 -P 11.7215 2.91088 17.5562 -0.001649 -0.000871 0.001533 -P 17.55945 5.84297 2.93666 0.000255 0.001515 -0.003652 -P 2.92393 17.55595 11.69645 -0.001621 0.000941 0.001691 -P 0.00532 2.92393 5.86483 -0.000941 -0.001621 -0.001691 -P 2.91088 11.7215 17.5562 -0.000871 -0.001649 0.001533 -P 5.84297 17.55945 2.93666 0.001515 0.000255 -0.003652 -P 2.92393 0.00532 5.86483 -0.001621 -0.000941 -0.001691 -P 5.83977 2.91088 0.00508 0.001649 -0.000871 -0.001533 -P 2.91088 5.83977 0.00508 -0.000871 0.001649 -0.001533 -P 0.0 0.0 8.78064 0.0 -0.0 -0.0 -P 0.0 8.78064 -0.0 0.0 -0.0 -0.0 -P 8.78064 0.0 -0.0 0.0 -0.0 -0.0 -P 0.0 0.0 14.62905 0.0 -0.0 0.000347 -P 0.0 14.63849 -0.0 0.0 0.000519 -0.0 -P 14.63849 0.0 -0.0 0.000519 -0.0 -0.0 -P 0.0 0.0 2.93222 0.0 0.0 -0.000347 -P 0.0 2.92278 -0.0 0.0 -0.000519 -0.0 -P 2.92278 0.0 -0.0 -0.000519 0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.1254514 stress="-6.13248 0.0 -0.0 0.0 -6.13248 0.0 -0.0 0.0 -4.59485" pbc="T T T" -In 10.44198 10.44198 10.55311 -0.007241 -0.007241 -0.008386 -In 10.44198 7.11929 7.00816 -0.007241 0.007241 0.008386 -In 7.11929 10.44198 7.00816 0.007241 -0.007241 0.008386 -In 7.11929 7.11929 10.55311 0.007241 0.007241 -0.008386 -In 13.16607 10.21418 7.31074 0.003642 0.004721 0.0018 -In 13.16607 7.34709 10.25054 0.003642 -0.004721 -0.0018 -In 10.21418 13.16607 7.31074 0.004721 0.003642 0.0018 -In 10.2456 7.31567 13.18973 0.000631 -0.000631 0.002183 -In 7.34709 13.16607 10.25054 -0.004721 0.003642 -0.0018 -In 7.31567 10.2456 13.18973 -0.000631 0.000631 0.002183 -In 10.2456 10.2456 4.37154 0.000631 0.000631 -0.002183 -In 10.21418 4.3952 10.25054 0.004721 -0.003642 -0.0018 -In 4.3952 10.21418 10.25054 -0.003642 0.004721 -0.0018 -In 7.31567 7.31567 4.37154 -0.000631 -0.000631 -0.002183 -In 7.34709 4.3952 7.31074 -0.004721 -0.003642 0.0018 -In 4.3952 7.34709 7.31074 -0.003642 -0.004721 0.0018 -In 13.1648 13.1648 10.2351 0.005805 0.005805 0.003297 -In 13.26004 10.26485 13.26752 -0.002199 -0.000356 -0.00297 -In 10.26485 13.26004 13.26752 -0.000356 -0.002199 -0.00297 -In 13.26004 7.29643 4.29376 -0.002199 0.000356 0.00297 -In 13.1648 4.39647 7.32618 0.005805 -0.005805 -0.003297 -In 7.29643 13.26004 4.29376 0.000356 -0.002199 0.00297 -In 4.39647 13.1648 7.32618 -0.005805 0.005805 -0.003297 -In 7.29643 4.30123 13.26752 0.000356 0.002199 -0.00297 -In 4.30123 7.29643 13.26752 0.002199 0.000356 -0.00297 -In 10.26485 4.30123 4.29376 -0.000356 0.002199 0.00297 -In 4.30123 10.26485 4.29376 0.002199 -0.000356 0.00297 -In 4.39647 4.39647 10.2351 -0.005805 -0.005805 0.003297 -In 16.09941 10.24847 10.24926 0.000332 -0.000669 -0.00058 -In 10.24847 16.09941 10.24926 -0.000669 0.000332 -0.00058 -In 10.25052 10.25052 16.09954 0.000879 0.000879 0.002926 -In 16.09941 7.3128 7.31201 0.000332 0.000669 0.00058 -In 13.16868 13.16868 4.39029 0.001202 0.001202 -0.001477 -In 13.16868 4.3926 13.17099 0.001202 -0.001202 0.001477 -In 7.3128 16.09941 7.31201 0.000669 0.000332 0.00058 -In 7.31075 7.31075 16.09954 -0.000879 -0.000879 0.002926 -In 4.3926 13.16868 13.17099 -0.001202 0.001202 0.001477 -In 10.25052 7.31075 1.46173 0.000879 -0.000879 -0.002926 -In 7.31075 10.25052 1.46173 -0.000879 0.000879 -0.002926 -In 10.24847 1.46187 7.31201 -0.000669 -0.000332 0.00058 -In 7.3128 1.46187 10.24926 0.000669 -0.000332 -0.00058 -In 1.46187 10.24847 7.31201 -0.000332 -0.000669 0.00058 -In 1.46187 7.3128 10.24926 -0.000332 0.000669 -0.00058 -In 4.3926 4.3926 4.39029 -0.001202 -0.001202 -0.001477 -In 16.0916 13.16593 7.31821 0.002578 0.001817 -0.000809 -In 13.16593 16.0916 7.31821 0.001817 0.002578 -0.000809 -In 16.09984 7.31275 13.1697 -0.000144 9.4e-5 0.000921 -In 13.17812 7.30896 16.11211 0.001255 -0.00028 -0.001244 -In 7.31275 16.09984 13.1697 9.4e-5 -0.000144 0.000921 -In 7.30896 13.17812 16.11211 -0.00028 0.001255 -0.001244 -In 16.09984 10.24852 4.39158 -0.000144 -9.4e-5 -0.000921 -In 16.0916 4.39535 10.24306 0.002578 -0.001817 0.000809 -In 10.24852 16.09984 4.39158 -9.4e-5 -0.000144 -0.000921 -In 10.25231 4.38315 16.11211 0.00028 -0.001255 -0.001244 -In 4.39535 16.0916 10.24306 -0.001817 0.002578 0.000809 -In 4.38315 10.25231 16.11211 -0.001255 0.00028 -0.001244 -In 13.17812 10.25231 1.44917 0.001255 0.00028 0.001244 -In 10.25231 13.17812 1.44917 0.00028 0.001255 0.001244 -In 13.16593 1.46968 10.24306 0.001817 -0.002578 0.000809 -In 10.24852 1.46143 13.1697 -9.4e-5 0.000144 0.000921 -In 1.46968 13.16593 10.24306 -0.002578 0.001817 0.000809 -In 1.46143 10.24852 13.1697 0.000144 -9.4e-5 0.000921 -In 7.30896 4.38315 1.44917 -0.00028 -0.001255 0.001244 -In 7.31275 1.46143 4.39158 9.4e-5 0.000144 -0.000921 -In 4.38315 7.30896 1.44917 -0.001255 -0.00028 0.001244 -In 4.39535 1.46968 7.31821 -0.001817 -0.002578 -0.000809 -In 1.46143 7.31275 4.39158 0.000144 9.4e-5 -0.000921 -In 1.46968 4.39535 7.31821 -0.002578 -0.001817 -0.000809 -In 16.10234 13.18458 13.16168 0.000285 -0.001473 0.002223 -In 13.18458 16.10234 13.16168 -0.001473 0.000285 0.002223 -In 13.19139 13.19139 16.11419 -0.00162 -0.00162 -0.001604 -In 16.10234 4.37669 4.3996 0.000285 0.001473 -0.002223 -In 4.37669 16.10234 4.3996 0.001473 0.000285 -0.002223 -In 4.36988 4.36988 16.11419 0.00162 0.00162 -0.001604 -In 13.19139 4.36988 1.44709 -0.00162 0.00162 0.001604 -In 13.18458 1.45893 4.3996 -0.001473 -0.000285 -0.002223 -In 4.36988 13.19139 1.44709 0.00162 -0.00162 0.001604 -In 1.45893 13.18458 4.3996 -0.000285 -0.001473 -0.002223 -In 4.37669 1.45893 13.16168 0.001473 -0.000285 0.002223 -In 1.45893 4.37669 13.16168 -0.000285 0.001473 0.002223 -In 16.09728 16.09728 10.23843 0.000754 0.000754 0.00136 -In 16.12378 10.25967 16.11659 -0.000255 -0.001533 3.0e-6 -In 10.25967 16.12378 16.11659 -0.001533 -0.000255 3.0e-6 -In 16.12378 7.30161 1.44468 -0.000255 0.001533 -3.0e-6 -In 16.09728 1.464 7.32285 0.000754 -0.000754 -0.00136 -In 7.30161 16.12378 1.44468 0.001533 -0.000255 -3.0e-6 -In 1.464 16.09728 7.32285 -0.000754 0.000754 -0.00136 -In 7.30161 1.43749 16.11659 0.001533 0.000255 3.0e-6 -In 1.43749 7.30161 16.11659 0.000255 0.001533 3.0e-6 -In 10.25967 1.43749 1.44468 -0.001533 0.000255 -3.0e-6 -In 1.43749 10.25967 1.44468 0.000255 -0.001533 -3.0e-6 -In 1.464 1.464 10.23843 -0.000754 -0.000754 0.00136 -In 16.10028 16.10028 4.39864 0.000137 0.000137 -0.001685 -In 16.1036 4.37944 16.08644 -0.000312 0.000126 0.002369 -In 16.1036 13.18184 1.47484 -0.000312 -0.000126 -0.002369 -In 4.37944 16.1036 16.08644 0.000126 -0.000312 0.002369 -In 13.18184 16.1036 1.47484 -0.000126 -0.000312 -0.002369 -In 16.10028 1.461 13.16264 0.000137 -0.000137 0.001685 -In 13.18184 1.45768 16.08644 -0.000126 0.000312 0.002369 -In 1.461 16.10028 13.16264 -0.000137 0.000137 0.001685 -In 1.45768 13.18184 16.08644 0.000312 -0.000126 0.002369 -In 4.37944 1.45768 1.47484 0.000126 0.000312 -0.002369 -In 1.45768 4.37944 1.47484 0.000312 0.000126 -0.002369 -In 1.461 1.461 4.39864 -0.000137 -0.000137 -0.001685 -In 16.10154 16.10154 16.09693 0.000334 0.000334 -6.9e-5 -In 16.10154 1.45973 1.46435 0.000334 -0.000334 6.9e-5 -In 1.45973 16.10154 1.46435 -0.000334 0.000334 6.9e-5 -In 1.45973 1.45973 16.09693 -0.000334 -0.000334 -6.9e-5 -P 8.78064 8.78064 9.80753 -0.0 -0.0 0.002975 -P 8.78064 8.78064 7.75375 -0.0 -0.0 -0.002975 -P 11.69465 11.69465 8.76719 0.001972 0.001972 0.00592 -P 11.81992 8.78394 11.84244 -0.001442 -0.005242 -0.003685 -P 8.78394 11.81992 11.84244 -0.005242 -0.001442 -0.003685 -P 11.81992 8.77733 5.71884 -0.001442 0.005242 0.003685 -P 11.69465 5.86663 8.79409 0.001972 -0.001972 -0.00592 -P 8.77733 11.81992 5.71884 0.005242 -0.001442 0.003685 -P 8.77733 5.74136 11.84244 0.005242 0.001442 -0.003685 -P 5.86663 11.69465 8.79409 -0.001972 0.001972 -0.00592 -P 5.74136 8.77733 11.84244 0.001442 0.005242 -0.003685 -P 8.78394 5.74136 5.71884 -0.005242 0.001442 0.003685 -P 5.74136 8.78394 5.71884 0.001442 -0.005242 0.003685 -P 5.86663 5.86663 8.76719 -0.001972 -0.001972 0.00592 -P 14.64135 8.78064 8.78064 0.001224 -0.0 -0.0 -P 8.78064 14.64135 8.78064 -0.0 0.001224 -0.0 -P 8.78064 8.78064 14.64398 -0.0 -0.0 0.003581 -P 8.78064 8.78064 2.9173 -0.0 -0.0 -0.003581 -P 8.78064 2.91993 8.78064 -0.0 -0.001224 -0.0 -P 2.91993 8.78064 8.78064 -0.001224 -0.0 -0.0 -P 14.6376 11.71466 11.71111 0.001388 -0.000908 0.000957 -P 11.71466 14.6376 11.71111 -0.000908 0.001388 0.000957 -P 11.7281 11.7281 14.66368 -0.001772 -0.001772 -0.003032 -P 14.62507 11.70177 5.85851 0.002527 0.002182 -0.0008 -P 11.70177 14.62507 5.85851 0.002182 0.002527 -0.0008 -P 14.62507 5.8595 11.70277 0.002527 -0.002182 0.0008 -P 11.71343 5.84784 14.64905 0.000819 -0.000819 0.00099 -P 5.8595 14.62507 11.70277 -0.002182 0.002527 0.0008 -P 5.84784 11.71343 14.64905 -0.000819 0.000819 0.00099 -P 14.6376 5.84662 5.85017 0.001388 0.000908 -0.000957 -P 11.71343 11.71343 2.91222 0.000819 0.000819 -0.00099 -P 11.70177 2.9362 11.70277 0.002182 -0.002527 0.0008 -P 5.84662 14.6376 5.85017 0.000908 0.001388 -0.000957 -P 5.83317 5.83317 14.66368 0.001772 0.001772 -0.003032 -P 2.9362 11.70177 11.70277 -0.002527 0.002182 0.0008 -P 11.7281 5.83317 2.89759 -0.001772 0.001772 0.003032 -P 11.71466 2.92367 5.85017 -0.000908 -0.001388 -0.000957 -P 5.83317 11.7281 2.89759 0.001772 -0.001772 0.003032 -P 2.92367 11.71466 5.85017 -0.001388 -0.000908 -0.000957 -P 5.84662 2.92367 11.71111 0.000908 -0.001388 0.000957 -P 2.92367 5.84662 11.71111 -0.001388 0.000908 0.000957 -P 5.84784 5.84784 2.91222 -0.000819 -0.000819 -0.00099 -P 5.8595 2.9362 5.85851 -0.002182 -0.002527 -0.0008 -P 2.9362 5.8595 5.85851 -0.002527 -0.002182 -0.0008 -P 14.63108 14.63108 8.78218 0.003858 0.003858 -0.002119 -P 14.68598 8.76497 14.6895 -0.001076 0.00059 -0.001694 -P 8.76497 14.68598 14.6895 0.00059 -0.001076 -0.001694 -P 14.68598 8.7963 2.87178 -0.001076 -0.00059 0.001694 -P 14.63108 2.93019 8.7791 0.003858 -0.003858 0.002119 -P 8.7963 14.68598 2.87178 -0.00059 -0.001076 0.001694 -P 8.7963 2.8753 14.6895 -0.00059 0.001076 -0.001694 -P 2.93019 14.63108 8.7791 -0.003858 0.003858 0.002119 -P 2.8753 8.7963 14.6895 0.001076 -0.00059 -0.001694 -P 8.76497 2.8753 2.87178 0.00059 0.001076 0.001694 -P 2.8753 8.76497 2.87178 0.001076 0.00059 0.001694 -P 2.93019 2.93019 8.78218 -0.003858 -0.003858 -0.002119 -P 0.0 11.70733 8.78064 -0.0 0.000729 -0.0 -P 0.0 8.78064 11.70858 -0.0 -0.0 0.0006 -P 11.70733 0.0 8.78064 0.000729 -0.0 -0.0 -P 8.78064 0.0 11.70858 -0.0 -0.0 0.0006 -P 11.71025 8.78064 -0.0 0.002498 -0.0 -0.0 -P 8.78064 11.71025 -0.0 -0.0 0.002498 -0.0 -P 0.0 8.78064 5.8527 -0.0 -0.0 -0.0006 -P 0.0 5.85394 8.78064 -0.0 -0.000729 -0.0 -P 8.78064 0.0 5.8527 -0.0 -0.0 -0.0006 -P 5.85394 0.0 8.78064 -0.000729 -0.0 -0.0 -P 8.78064 5.85102 -0.0 -0.0 -0.002498 -0.0 -P 5.85102 8.78064 -0.0 -0.002498 -0.0 -0.0 -P 14.64231 14.64231 14.62966 7.0e-5 7.0e-5 0.001185 -P 14.63756 14.63756 2.93838 0.000952 0.000952 -0.002507 -P 14.63756 2.92371 14.6229 0.000952 -0.000952 0.002507 -P 2.92371 14.63756 14.6229 -0.000952 0.000952 0.002507 -P 14.64231 2.91896 2.93161 7.0e-5 -7.0e-5 -0.001185 -P 2.91896 14.64231 2.93161 -7.0e-5 7.0e-5 -0.001185 -P 2.91896 2.91896 14.62966 -7.0e-5 -7.0e-5 0.001185 -P 2.92371 2.92371 2.93838 -0.000952 -0.000952 -0.002507 -P 0.00518 14.63744 11.69668 -0.000965 0.001126 0.001779 -P 17.5595 11.71825 14.62489 0.000604 -0.001031 0.003098 -P 14.63744 0.00518 11.69668 0.001126 -0.000965 0.001779 -P 14.65042 11.72144 0.00493 0.000424 -0.001191 -0.001447 -P 11.71825 17.5595 14.62489 -0.001031 0.000604 0.003098 -P 11.72144 14.65042 0.00493 -0.001191 0.000424 -0.001447 -P 17.55609 14.63744 5.86459 0.000965 0.001126 -0.001779 -P 14.63744 17.55609 5.86459 0.001126 0.000965 -0.001779 -P 0.00178 5.84303 14.62489 -0.000604 0.001031 0.003098 -P 14.65042 5.83983 17.55635 0.000424 0.001191 0.001447 -P 0.00178 11.71825 2.93639 -0.000604 -0.001031 -0.003098 -P 5.84303 0.00178 14.62489 0.001031 -0.000604 0.003098 -P 5.83983 14.65042 17.55635 0.001191 0.000424 0.001447 -P 11.71825 0.00178 2.93639 -0.001031 -0.000604 -0.003098 -P 17.55609 2.92383 11.69668 0.000965 -0.001126 0.001779 -P 11.72144 2.91086 17.55635 -0.001191 -0.000424 0.001447 -P 17.5595 5.84303 2.93639 0.000604 0.001031 -0.003098 -P 2.92383 17.55609 11.69668 -0.001126 0.000965 0.001779 -P 0.00518 2.92383 5.86459 -0.000965 -0.001126 -0.001779 -P 2.91086 11.72144 17.55635 -0.000424 -0.001191 0.001447 -P 5.84303 17.5595 2.93639 0.001031 0.000604 -0.003098 -P 2.92383 0.00518 5.86459 -0.001126 -0.000965 -0.001779 -P 5.83983 2.91086 0.00493 0.001191 -0.000424 -0.001447 -P 2.91086 5.83983 0.00493 -0.000424 0.001191 -0.001447 -P 0.0 0.0 8.78064 -0.0 -0.0 -0.0 -P 0.0 8.78064 -0.0 -0.0 -0.0 -0.0 -P 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 14.62912 -0.0 -0.0 0.000188 -P 0.0 14.63858 -0.0 -0.0 0.00087 -0.0 -P 14.63858 0.0 -0.0 0.00087 -0.0 -0.0 -P 0.0 0.0 2.93216 -0.0 -0.0 -0.000188 -P 0.0 2.92269 -0.0 -0.0 -0.00087 -0.0 -P 2.92269 0.0 -0.0 -0.00087 -0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.12574869 stress="-6.12603 0.0 0.0 0.0 -6.12603 0.0 0.0 0.0 -4.58089" pbc="T T T" -In 10.44045 10.44045 10.55153 0.008295 0.008295 0.008562 -In 10.44045 7.12082 7.00974 0.008295 -0.008295 -0.008562 -In 7.12082 10.44045 7.00974 -0.008295 0.008295 -0.008562 -In 7.12082 7.12082 10.55153 -0.008295 -0.008295 0.008562 -In 13.16716 10.21531 7.31099 -0.001485 0.007329 0.005313 -In 13.16716 7.34597 10.25029 -0.001485 -0.007329 -0.005313 -In 10.21531 13.16716 7.31099 0.007329 -0.001485 0.005313 -In 10.24566 7.31561 13.19056 -0.000107 0.000107 -0.000729 -In 7.34597 13.16716 10.25029 -0.007329 -0.001485 -0.005313 -In 7.31561 10.24566 13.19056 0.000107 -0.000107 -0.000729 -In 10.24566 10.24566 4.37072 -0.000107 -0.000107 0.000729 -In 10.21531 4.39412 10.25029 0.007329 0.001485 -0.005313 -In 4.39412 10.21531 10.25029 0.001485 0.007329 -0.005313 -In 7.31561 7.31561 4.37072 0.000107 0.000107 0.000729 -In 7.34597 4.39412 7.31099 -0.007329 0.001485 0.005313 -In 4.39412 7.34597 7.31099 0.001485 -0.007329 0.005313 -In 13.1667 13.1667 10.23605 -0.002869 -0.002869 0.001525 -In 13.25929 10.26454 13.26643 -0.004818 -0.000645 -0.002875 -In 10.26454 13.25929 13.26643 -0.000645 -0.004818 -0.002875 -In 13.25929 7.29673 4.29485 -0.004818 0.000645 0.002875 -In 13.1667 4.39457 7.32523 -0.002869 0.002869 -0.001525 -In 7.29673 13.25929 4.29485 0.000645 -0.004818 0.002875 -In 4.39457 13.1667 7.32523 0.002869 -0.002869 -0.001525 -In 7.29673 4.30199 13.26643 0.000645 0.004818 -0.002875 -In 4.30199 7.29673 13.26643 0.004818 0.000645 -0.002875 -In 10.26454 4.30199 4.29485 -0.000645 0.004818 0.002875 -In 4.30199 10.26454 4.29485 0.004818 -0.000645 0.002875 -In 4.39457 4.39457 10.23605 0.002869 0.002869 0.001525 -In 16.09958 10.24829 10.24917 -0.000565 -0.000198 6.6e-5 -In 10.24829 16.09958 10.24917 -0.000198 -0.000565 6.6e-5 -In 10.25078 10.25078 16.10049 -0.00033 -0.00033 -0.001285 -In 16.09958 7.31298 7.31211 -0.000565 0.000198 -6.6e-5 -In 13.16925 13.16925 4.38979 -0.00241 -0.00241 0.0006 -In 13.16925 4.39202 13.17148 -0.00241 0.00241 -0.0006 -In 7.31298 16.09958 7.31211 0.000198 -0.000565 -6.6e-5 -In 7.31049 7.31049 16.10049 0.00033 0.00033 -0.001285 -In 4.39202 13.16925 13.17148 0.00241 -0.00241 -0.0006 -In 10.25078 7.31049 1.46079 -0.00033 0.00033 0.001285 -In 7.31049 10.25078 1.46079 0.00033 -0.00033 0.001285 -In 10.24829 1.4617 7.31211 -0.000198 0.000565 -6.6e-5 -In 7.31298 1.4617 10.24917 0.000198 0.000565 6.6e-5 -In 1.4617 10.24829 7.31211 0.000565 -0.000198 -6.6e-5 -In 1.4617 7.31298 10.24917 0.000565 0.000198 6.6e-5 -In 4.39202 4.39202 4.38979 0.00241 0.00241 0.0006 -In 16.09217 13.16674 7.31805 0.002516 -0.003453 -0.002314 -In 13.16674 16.09217 7.31805 -0.003453 0.002516 -0.002314 -In 16.09978 7.31285 13.17016 0.001501 -0.000867 -0.001379 -In 13.17888 7.30887 16.11175 -0.004364 -0.000177 0.00035 -In 7.31285 16.09978 13.17016 -0.000867 0.001501 -0.001379 -In 7.30887 13.17888 16.11175 -0.000177 -0.004364 0.00035 -In 16.09978 10.24843 4.39112 0.001501 0.000867 0.001379 -In 16.09217 4.39454 10.24322 0.002516 0.003453 0.002314 -In 10.24843 16.09978 4.39112 0.000867 0.001501 0.001379 -In 10.2524 4.38239 16.11175 0.000177 0.004364 0.00035 -In 4.39454 16.09217 10.24322 0.003453 0.002516 0.002314 -In 4.38239 10.2524 16.11175 0.004364 0.000177 0.00035 -In 13.17888 10.2524 1.44953 -0.004364 0.000177 -0.00035 -In 10.2524 13.17888 1.44953 0.000177 -0.004364 -0.00035 -In 13.16674 1.4691 10.24322 -0.003453 -0.002516 0.002314 -In 10.24843 1.4615 13.17016 0.000867 -0.001501 -0.001379 -In 1.4691 13.16674 10.24322 -0.002516 -0.003453 0.002314 -In 1.4615 10.24843 13.17016 -0.001501 0.000867 -0.001379 -In 7.30887 4.38239 1.44953 -0.000177 0.004364 -0.00035 -In 7.31285 1.4615 4.39112 -0.000867 -0.001501 0.001379 -In 4.38239 7.30887 1.44953 0.004364 -0.000177 -0.00035 -In 4.39454 1.4691 7.31805 0.003453 -0.002516 -0.002314 -In 1.4615 7.31285 4.39112 -0.001501 -0.000867 0.001379 -In 1.4691 4.39454 7.31805 -0.002516 0.003453 -0.002314 -In 16.10227 13.18434 13.16236 0.00153 -0.003338 0.000466 -In 13.18434 16.10227 13.16236 -0.003338 0.00153 0.000466 -In 13.19128 13.19128 16.11375 -0.004931 -0.004931 -0.001402 -In 16.10227 4.37693 4.39891 0.00153 0.003338 -0.000466 -In 4.37693 16.10227 4.39891 0.003338 0.00153 -0.000466 -In 4.36999 4.36999 16.11375 0.004931 0.004931 -0.001402 -In 13.19128 4.36999 1.44753 -0.004931 0.004931 0.001402 -In 13.18434 1.459 4.39891 -0.003338 -0.00153 -0.000466 -In 4.36999 13.19128 1.44753 0.004931 -0.004931 0.001402 -In 1.459 13.18434 4.39891 -0.00153 -0.003338 -0.000466 -In 4.37693 1.459 13.16236 0.003338 -0.00153 0.000466 -In 1.459 4.37693 13.16236 -0.00153 0.003338 0.000466 -In 16.09724 16.09724 10.23867 0.004358 0.004358 0.001533 -In 16.1235 10.25918 16.11638 0.000678 -0.00051 0.000501 -In 10.25918 16.1235 16.11638 -0.00051 0.000678 0.000501 -In 16.1235 7.3021 1.44489 0.000678 0.00051 -0.000501 -In 16.09724 1.46404 7.3226 0.004358 -0.004358 -0.001533 -In 7.3021 16.1235 1.44489 0.00051 0.000678 -0.000501 -In 1.46404 16.09724 7.3226 -0.004358 0.004358 -0.001533 -In 7.3021 1.43777 16.11638 0.00051 -0.000678 0.000501 -In 1.43777 7.3021 16.11638 -0.000678 0.00051 0.000501 -In 10.25918 1.43777 1.44489 -0.00051 -0.000678 -0.000501 -In 1.43777 10.25918 1.44489 -0.000678 -0.00051 -0.000501 -In 1.46404 1.46404 10.23867 -0.004358 -0.004358 0.001533 -In 16.10026 16.10026 4.39823 0.000678 0.000678 -0.001025 -In 16.10351 4.37926 16.08704 0.000707 0.002882 0.001695 -In 16.10351 13.18202 1.47423 0.000707 -0.002882 -0.001695 -In 4.37926 16.10351 16.08704 0.002882 0.000707 0.001695 -In 13.18202 16.10351 1.47423 -0.002882 0.000707 -0.001695 -In 16.10026 1.46102 13.16304 0.000678 -0.000678 0.001025 -In 13.18202 1.45777 16.08704 -0.002882 -0.000707 0.001695 -In 1.46102 16.10026 13.16304 -0.000678 0.000678 0.001025 -In 1.45777 13.18202 16.08704 -0.000707 -0.002882 0.001695 -In 4.37926 1.45777 1.47423 0.002882 -0.000707 -0.001695 -In 1.45777 4.37926 1.47423 -0.000707 0.002882 -0.001695 -In 1.46102 1.46102 4.39823 -0.000678 -0.000678 -0.001025 -In 16.10159 16.10159 16.09684 0.000285 0.000285 0.000766 -In 16.10159 1.45968 1.46443 0.000285 -0.000285 -0.000766 -In 1.45968 16.10159 1.46443 -0.000285 0.000285 -0.000766 -In 1.45968 1.45968 16.09684 -0.000285 -0.000285 0.000766 -P 8.78064 8.78064 9.80695 -0.0 -0.0 0.016393 -P 8.78064 8.78064 7.75432 0.0 -0.0 -0.016393 -P 11.69565 11.69565 8.76849 0.002464 0.002464 0.003879 -P 11.82034 8.78196 11.84175 -0.009436 0.007743 -0.005776 -P 8.78196 11.82034 11.84175 0.007743 -0.009436 -0.005776 -P 11.82034 8.77931 5.71952 -0.009436 -0.007743 0.005776 -P 11.69565 5.86562 8.79279 0.002464 -0.002464 -0.003879 -P 8.77931 11.82034 5.71952 -0.007743 -0.009436 0.005776 -P 8.77931 5.74094 11.84175 -0.007743 0.009436 -0.005776 -P 5.86562 11.69565 8.79279 -0.002464 0.002464 -0.003879 -P 5.74094 8.77931 11.84175 0.009436 -0.007743 -0.005776 -P 8.78196 5.74094 5.71952 0.007743 0.009436 0.005776 -P 5.74094 8.78196 5.71952 0.009436 0.007743 0.005776 -P 5.86562 5.86562 8.76849 -0.002464 -0.002464 0.003879 -P 14.64125 8.78064 8.78064 0.004496 -0.0 -0.0 -P 8.78064 14.64125 8.78064 0.0 0.004496 -0.0 -P 8.78064 8.78064 14.64494 0.0 -0.0 0.001629 -P 8.78064 8.78064 2.91633 0.0 -0.0 -0.001629 -P 8.78064 2.92002 8.78064 0.0 -0.004496 -0.0 -P 2.92002 8.78064 8.78064 -0.004496 -0.0 -0.0 -P 14.63777 11.7144 11.71133 0.004178 0.001588 0.000483 -P 11.7144 14.63777 11.71133 0.001588 0.004178 0.000483 -P 11.72761 11.72761 14.66304 0.000599 0.000599 -0.001082 -P 14.62562 11.70218 5.85821 0.004431 0.005917 -0.000691 -P 11.70218 14.62562 5.85821 0.005917 0.004431 -0.000691 -P 14.62562 5.8591 11.70307 0.004431 -0.005917 0.000691 -P 11.71345 5.84782 14.64901 0.004547 -0.004547 0.004538 -P 5.8591 14.62562 11.70307 -0.005917 0.004431 0.000691 -P 5.84782 11.71345 14.64901 -0.004547 0.004547 0.004538 -P 14.63777 5.84688 5.84994 0.004178 -0.001588 -0.000483 -P 11.71345 11.71345 2.91227 0.004547 0.004547 -0.004538 -P 11.70218 2.93566 11.70307 0.005917 -0.004431 0.000691 -P 5.84688 14.63777 5.84994 -0.001588 0.004178 -0.000483 -P 5.83367 5.83367 14.66304 -0.000599 -0.000599 -0.001082 -P 2.93566 11.70218 11.70307 -0.004431 0.005917 0.000691 -P 11.72761 5.83367 2.89823 0.000599 -0.000599 0.001082 -P 11.7144 2.9235 5.84994 0.001588 -0.004178 -0.000483 -P 5.83367 11.72761 2.89823 -0.000599 0.000599 0.001082 -P 2.9235 11.7144 5.84994 -0.004178 0.001588 -0.000483 -P 5.84688 2.9235 11.71133 -0.001588 -0.004178 0.000483 -P 2.9235 5.84688 11.71133 -0.004178 -0.001588 0.000483 -P 5.84782 5.84782 2.91227 -0.004547 -0.004547 -0.004538 -P 5.8591 2.93566 5.85821 -0.005917 -0.004431 -0.000691 -P 2.93566 5.8591 5.85821 -0.004431 -0.005917 -0.000691 -P 14.6318 14.6318 8.78192 0.00349 0.00349 -0.003414 -P 14.6854 8.76539 14.68875 0.001488 -0.000207 0.000401 -P 8.76539 14.6854 14.68875 -0.000207 0.001488 0.000401 -P 14.6854 8.79588 2.87253 0.001488 0.000207 -0.000401 -P 14.6318 2.92947 8.77936 0.00349 -0.00349 0.003414 -P 8.79588 14.6854 2.87253 0.000207 0.001488 -0.000401 -P 8.79588 2.87588 14.68875 0.000207 -0.001488 0.000401 -P 2.92947 14.6318 8.77936 -0.00349 0.00349 0.003414 -P 2.87588 8.79588 14.68875 -0.001488 0.000207 0.000401 -P 8.76539 2.87588 2.87253 -0.000207 -0.001488 -0.000401 -P 2.87588 8.76539 2.87253 -0.001488 -0.000207 -0.000401 -P 2.92947 2.92947 8.78192 -0.00349 -0.00349 -0.003414 -P 0.0 11.70732 8.78064 -0.0 0.003684 -0.0 -P 0.0 8.78064 11.70872 -0.0 -0.0 0.001899 -P 11.70732 0.0 8.78064 0.003684 -0.0 -0.0 -P 8.78064 0.0 11.70872 -0.0 -0.0 0.001899 -P 11.71061 8.78064 -0.0 0.007643 -0.0 -0.0 -P 8.78064 11.71061 -0.0 -0.0 0.007643 -0.0 -P 0.0 8.78064 5.85255 0.0 -0.0 -0.001899 -P 0.0 5.85395 8.78064 0.0 -0.003684 -0.0 -P 8.78064 0.0 5.85255 -0.0 -0.0 -0.001899 -P 5.85395 0.0 8.78064 -0.003684 -0.0 -0.0 -P 8.78064 5.85067 -0.0 -0.0 -0.007643 -0.0 -P 5.85067 8.78064 -0.0 -0.007643 -0.0 -0.0 -P 14.64229 14.64229 14.6299 0.000572 0.000572 0.000931 -P 14.63778 14.63778 2.93766 0.001014 0.001014 -0.001298 -P 14.63778 2.9235 14.62361 0.001014 -0.001014 0.001298 -P 2.9235 14.63778 14.62361 -0.001014 0.001014 0.001298 -P 14.64229 2.91899 2.93137 0.000572 -0.000572 -0.000931 -P 2.91899 14.64229 2.93137 -0.000572 0.000572 -0.000931 -P 2.91899 2.91899 14.6299 -0.000572 -0.000572 0.000931 -P 2.9235 2.9235 2.93766 -0.001014 -0.001014 -0.001298 -P 0.00483 14.63771 11.69729 -0.000937 -0.000114 0.001913 -P 17.55962 11.71809 14.62559 0.001451 0.000105 0.001667 -P 14.63771 0.00483 11.69729 -0.000114 -0.000937 0.001913 -P 14.65049 11.72129 0.00453 -0.000659 -0.000117 -0.001161 -P 11.71809 17.55962 14.62559 0.000105 0.001451 0.001667 -P 11.72129 14.65049 0.00453 -0.000117 -0.000659 -0.001161 -P 17.55645 14.63771 5.86399 0.000937 -0.000114 -0.001913 -P 14.63771 17.55645 5.86399 -0.000114 0.000937 -0.001913 -P 0.00166 5.84319 14.62559 -0.001451 -0.000105 0.001667 -P 14.65049 5.83998 17.55675 -0.000659 0.000117 0.001161 -P 0.00166 11.71809 2.93568 -0.001451 0.000105 -0.001667 -P 5.84319 0.00166 14.62559 -0.000105 -0.001451 0.001667 -P 5.83998 14.65049 17.55675 0.000117 -0.000659 0.001161 -P 11.71809 0.00166 2.93568 0.000105 -0.001451 -0.001667 -P 17.55645 2.92357 11.69729 0.000937 0.000114 0.001913 -P 11.72129 2.91078 17.55675 -0.000117 0.000659 0.001161 -P 17.55962 5.84319 2.93568 0.001451 -0.000105 -0.001667 -P 2.92357 17.55645 11.69729 0.000114 0.000937 0.001913 -P 0.00483 2.92357 5.86399 -0.000937 0.000114 -0.001913 -P 2.91078 11.72129 17.55675 0.000659 -0.000117 0.001161 -P 5.84319 17.55962 2.93568 -0.000105 0.001451 -0.001667 -P 2.92357 0.00483 5.86399 0.000114 -0.000937 -0.001913 -P 5.83998 2.91078 0.00453 0.000117 0.000659 -0.001161 -P 2.91078 5.83998 0.00453 0.000659 0.000117 -0.001161 -P 0.0 0.0 8.78064 -0.0 -0.0 -0.0 -P 0.0 8.78064 -0.0 -0.0 -0.0 -0.0 -P 8.78064 0.0 -0.0 -0.0 -0.0 -0.0 -P 0.0 0.0 14.62928 -0.0 -0.0 -0.000273 -P 0.0 14.63881 -0.0 -0.0 0.001662 -0.0 -P 14.63881 0.0 -0.0 0.001662 -0.0 -0.0 -P 0.0 0.0 2.93199 -0.0 -0.0 0.000273 -P 0.0 2.92247 -0.0 0.0 -0.001662 -0.0 -P 2.92247 0.0 -0.0 -0.001662 -0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65076128 stress="-6.90107 0.84009 0.0 0.84009 -6.90107 0.0 0.0 0.0 -6.21237" pbc="T T T" -In 10.38288 10.38288 10.43922 0.038593 0.038593 0.016043 -In 10.35266 7.20861 7.16499 -0.037067 0.037067 0.011081 -In 7.20861 10.35266 7.16499 0.037067 -0.037067 0.011081 -In 7.1784 7.1784 10.43922 -0.038593 -0.038593 0.016043 -In 13.15023 10.25841 7.33973 -0.002956 0.001031 -0.002395 -In 13.17438 7.34069 10.24967 -0.000475 -0.007609 0.0053 -In 10.25841 13.15023 7.33973 0.001031 -0.002956 -0.002395 -In 10.24824 7.31304 13.22655 0.000676 -0.000676 -0.000658 -In 7.34069 13.17438 10.24967 -0.007609 -0.000475 0.0053 -In 7.31304 10.24824 13.22655 -0.000676 0.000676 -0.000658 -In 10.24211 10.24211 4.38076 0.002422 0.002422 0.001988 -In 10.22059 4.38689 10.24967 0.007609 0.000475 0.0053 -In 4.38689 10.22059 10.24967 0.000475 0.007609 0.0053 -In 7.31916 7.31916 4.38076 -0.002422 -0.002422 0.001988 -In 7.30287 4.41104 7.33973 -0.001031 0.002956 -0.002395 -In 4.41104 7.30287 7.33973 0.002956 -0.001031 -0.002395 -In 13.24897 13.24897 10.25505 0.009137 0.009137 0.028144 -In 13.20753 10.25926 13.21172 -0.002066 0.014007 -0.005242 -In 10.25926 13.20753 13.21172 0.014007 -0.002066 -0.005242 -In 13.22075 7.31542 4.32909 0.003309 -0.015097 -0.003312 -In 13.16591 4.39537 7.31367 -0.002735 0.002735 -0.002173 -In 7.31542 13.22075 4.32909 -0.015097 0.003309 -0.003312 -In 4.39537 13.16591 7.31367 0.002735 -0.002735 -0.002173 -In 7.30201 4.35374 13.21172 -0.014007 0.002066 -0.005242 -In 4.35374 7.30201 13.21172 0.002066 -0.014007 -0.005242 -In 10.24586 4.34052 4.32909 0.015097 -0.003309 -0.003312 -In 4.34052 10.24586 4.32909 -0.003309 0.015097 -0.003312 -In 4.31231 4.31231 10.25505 -0.009137 -0.009137 0.028144 -In 16.09894 10.25054 10.24697 -0.003494 0.000698 0.000721 -In 10.25054 16.09894 10.24697 0.000698 -0.003494 0.000721 -In 10.25406 10.25406 16.11464 -0.000905 -0.000905 -0.006185 -In 16.09239 7.31866 7.31569 -0.000452 -0.000567 0.001944 -In 13.17261 13.17261 4.39542 0.000921 0.000921 -0.001339 -In 13.17043 4.39084 13.17086 0.000144 -0.000144 -0.000603 -In 7.31866 16.09239 7.31569 -0.000567 -0.000452 0.001944 -In 7.30722 7.30722 16.11464 0.000905 0.000905 -0.006185 -In 4.39084 13.17043 13.17086 -0.000144 0.000144 -0.000603 -In 10.2495 7.31177 1.46251 -0.000631 0.000631 -0.001646 -In 7.31177 10.2495 1.46251 0.000631 -0.000631 -0.001646 -In 10.24261 1.46888 7.31569 0.000567 0.000452 0.001944 -In 7.31073 1.46233 10.24697 -0.000698 0.003494 0.000721 -In 1.46888 10.24261 7.31569 0.000452 0.000567 0.001944 -In 1.46233 7.31073 10.24697 0.003494 -0.000698 0.000721 -In 4.38867 4.38867 4.39542 -0.000921 -0.000921 -0.001339 -In 16.1019 13.16899 7.31171 -0.000758 -0.001657 0.002232 -In 13.16899 16.1019 7.31171 -0.001657 -0.000758 0.002232 -In 16.10027 7.31617 13.16944 -0.001166 -0.00121 -0.002304 -In 13.18262 7.31822 16.10959 -0.003587 -0.000285 -0.002451 -In 7.31617 16.10027 13.16944 -0.00121 -0.001166 -0.002304 -In 7.31822 13.18262 16.10959 -0.000285 -0.003587 -0.002451 -In 16.10028 10.24915 4.39544 0.000186 -0.001135 -0.000593 -In 16.09404 4.39314 10.24227 -0.000399 -0.00044 0.00272 -In 10.24915 16.10028 4.39544 -0.001135 0.000186 -0.000593 -In 10.24306 4.37865 16.10959 0.000285 0.003587 -0.002451 -In 4.39314 16.09404 10.24227 -0.00044 -0.000399 0.00272 -In 4.37865 10.24306 16.10959 0.003587 0.000285 -0.002451 -In 13.17821 10.25357 1.46079 -0.000887 -0.002642 -0.001176 -In 10.25357 13.17821 1.46079 -0.002642 -0.000887 -0.001176 -In 13.16813 1.46723 10.24227 0.00044 0.000399 0.00272 -In 10.24511 1.461 13.16944 0.00121 0.001166 -0.002304 -In 1.46723 13.16813 10.24227 0.000399 0.00044 0.00272 -In 1.461 10.24511 13.16944 0.001166 0.00121 -0.002304 -In 7.30771 4.38307 1.46079 0.002642 0.000887 -0.001176 -In 7.31212 1.461 4.39544 0.001135 -0.000186 -0.000593 -In 4.38307 7.30771 1.46079 0.000887 0.002642 -0.001176 -In 4.39229 1.45937 7.31171 0.001657 0.000758 0.002232 -In 1.461 7.31212 4.39544 -0.000186 0.001135 -0.000593 -In 1.45937 4.39229 7.31171 0.000758 0.001657 0.002232 -In 16.11203 13.17814 13.17576 -0.006384 0.001122 0.000171 -In 13.17814 16.11203 13.17576 0.001122 -0.006384 0.000171 -In 13.18586 13.18586 16.10429 -0.004026 -0.004026 -0.005303 -In 16.09609 4.38528 4.39009 -0.002987 0.003185 -8.5e-5 -In 4.38528 16.09609 4.39009 0.003185 -0.002987 -8.5e-5 -In 4.37542 4.37542 16.10429 0.004026 0.004026 -0.005303 -In 13.17861 4.38267 1.45222 -0.000657 0.000657 0.005183 -In 13.17599 1.46518 4.39009 -0.003185 0.002987 -8.5e-5 -In 4.38267 13.17861 1.45222 0.000657 -0.000657 0.005183 -In 1.46518 13.17599 4.39009 0.002987 -0.003185 -8.5e-5 -In 4.38313 1.44924 13.17576 -0.001122 0.006384 0.000171 -In 1.44924 4.38313 13.17576 0.006384 -0.001122 0.000171 -In 16.11956 16.11956 10.24614 9.5e-5 9.5e-5 0.016472 -In 16.10649 10.25172 16.10259 -0.002038 0.004788 -0.001631 -In 10.25172 16.10649 16.10259 0.004788 -0.002038 -0.001631 -In 16.119 7.3114 1.45067 -0.000776 -0.005668 0.001365 -In 16.09346 1.46781 7.3134 -0.001263 0.001263 0.002472 -In 7.3114 16.119 1.45067 -0.005668 -0.000776 0.001365 -In 1.46781 16.09346 7.3134 0.001263 -0.001263 0.002472 -In 7.30955 1.45478 16.10259 -0.004788 0.002038 -0.001631 -In 1.45478 7.30955 16.10259 0.002038 -0.004788 -0.001631 -In 10.24988 1.44227 1.45067 0.005668 0.000776 0.001365 -In 1.44227 10.24988 1.45067 0.000776 0.005668 0.001365 -In 1.44171 1.44171 10.24614 -9.5e-5 -9.5e-5 0.016472 -In 16.09946 16.09946 4.3926 0.000655 0.000655 -0.00203 -In 16.09769 4.38567 16.09711 0.001393 -0.00174 0.001465 -In 16.10109 13.17709 1.46948 0.001307 -0.001159 -0.002988 -In 4.38567 16.09769 16.09711 -0.00174 0.001393 0.001465 -In 13.17709 16.10109 1.46948 -0.001159 0.001307 -0.002988 -In 16.09587 1.46541 13.1719 0.002849 -0.002849 0.003093 -In 13.17561 1.46358 16.09711 0.00174 -0.001393 0.001465 -In 1.46541 16.09587 13.1719 -0.002849 0.002849 0.003093 -In 1.46358 13.17561 16.09711 -0.001393 0.00174 0.001465 -In 4.38419 1.46019 1.46948 0.001159 -0.001307 -0.002988 -In 1.46019 4.38419 1.46948 -0.001307 0.001159 -0.002988 -In 1.46182 1.46182 4.3926 -0.000655 -0.000655 -0.00203 -In 16.10147 16.10147 16.09956 -0.000685 -0.000685 0.00013 -In 16.09933 1.46195 1.46472 -0.000708 0.000708 -0.000961 -In 1.46195 16.09933 1.46472 0.000708 -0.000708 -0.000961 -In 1.4598 1.4598 16.09956 0.000685 0.000685 0.00013 -P 9.54783 9.54783 8.27471 -0.067045 -0.067045 -0.037534 -P 8.01344 8.01344 8.27471 0.067045 0.067045 -0.037534 -P 11.79755 11.79755 8.83479 -0.021719 -0.021719 -0.028688 -P 11.74667 8.76513 11.78796 -0.010485 0.005584 -0.015427 -P 8.76513 11.74667 11.78796 0.005584 -0.010485 -0.015427 -P 11.77517 8.77977 5.7806 -0.007198 0.012301 0.013803 -P 11.704 5.85728 8.80543 0.001336 -0.001336 -0.009274 -P 8.77977 11.77517 5.7806 0.012301 -0.007198 0.013803 -P 8.79614 5.8146 11.78796 -0.005584 0.010485 -0.015427 -P 5.85728 11.704 8.80543 -0.001336 0.001336 -0.009274 -P 5.8146 8.79614 11.78796 0.010485 -0.005584 -0.015427 -P 8.7815 5.78611 5.7806 -0.012301 0.007198 0.013803 -P 5.78611 8.7815 5.7806 0.007198 -0.012301 0.013803 -P 5.76372 5.76372 8.83479 0.021719 0.021719 -0.028688 -P 14.63262 8.78961 8.77986 0.005131 -0.00019 0.001704 -P 8.78961 14.63262 8.77986 -0.00019 0.005131 0.001704 -P 8.78064 8.78064 14.66929 0.0 0.0 -0.000981 -P 8.78064 8.78064 2.91698 0.0 0.0 0.002954 -P 8.77167 2.92865 8.77986 0.00019 -0.005131 0.001704 -P 2.92865 8.77167 8.77986 -0.005131 0.00019 0.001704 -P 14.64812 11.71954 11.71775 -0.003152 -0.001126 -0.0005 -P 11.71954 14.64812 11.71775 -0.001126 -0.003152 -0.0005 -P 11.71841 11.71841 14.65146 -0.002277 -0.002277 0.000523 -P 14.62837 11.70286 5.85955 0.004569 0.004971 -0.001197 -P 11.70286 14.62837 5.85955 0.004971 0.004569 -0.001197 -P 14.62943 5.85763 11.70607 0.001796 -0.000215 0.00131 -P 11.71966 5.84162 14.65954 -0.00129 0.00129 -0.00121 -P 5.85763 14.62943 11.70607 -0.000215 0.001796 0.00131 -P 5.84162 11.71966 14.65954 0.00129 -0.00129 -0.00121 -P 14.63404 5.85456 5.84705 -0.000653 0.001203 -0.001724 -P 11.71158 11.71158 2.92547 0.002073 0.002073 -0.000241 -P 11.70364 2.93185 11.70607 0.000215 -0.001796 0.00131 -P 5.85456 14.63404 5.84705 0.001203 -0.000653 -0.001724 -P 5.84286 5.84286 14.65146 0.002277 0.002277 0.000523 -P 2.93185 11.70364 11.70607 -0.001796 0.000215 0.00131 -P 11.71914 5.84213 2.91028 -0.001138 0.001138 0.009285 -P 11.70671 2.92723 5.84705 -0.001203 0.000653 -0.001724 -P 5.84213 11.71914 2.91028 0.001138 -0.001138 0.009285 -P 2.92723 11.70671 5.84705 0.000653 -0.001203 -0.001724 -P 5.84173 2.91316 11.71775 0.001126 0.003152 -0.0005 -P 2.91316 5.84173 11.71775 0.003152 0.001126 -0.0005 -P 5.8497 5.8497 2.92547 -0.002073 -0.002073 -0.000241 -P 5.85842 2.9329 5.85955 -0.004971 -0.004569 -0.001197 -P 2.9329 5.85842 5.85955 -0.004569 -0.004971 -0.001197 -P 14.6801 14.6801 8.76588 -0.004794 -0.004794 -0.009419 -P 14.65542 8.77711 14.65232 -0.001679 -0.003382 0.000855 -P 8.77711 14.65542 14.65232 -0.003382 -0.001679 0.000855 -P 14.67161 8.79242 2.89301 -0.004099 0.003045 0.005418 -P 14.62904 2.93224 8.77741 0.002027 -0.002027 -0.000744 -P 8.79242 14.67161 2.89301 0.003045 -0.004099 0.005418 -P 8.78417 2.90586 14.65232 0.003382 0.001679 0.000855 -P 2.93224 14.62904 8.77741 -0.002027 0.002027 -0.000744 -P 2.90586 8.78417 14.65232 0.001679 0.003382 0.000855 -P 8.76885 2.88966 2.89301 -0.003045 0.004099 0.005418 -P 2.88966 8.76885 2.89301 0.004099 -0.003045 0.005418 -P 2.88117 2.88117 8.76588 0.004794 0.004794 -0.009419 -P 0.00349 11.70635 8.77852 -0.002143 0.001082 4.5e-5 -P 0.0 8.78064 11.70527 0.0 0.0 0.004459 -P 11.70635 0.00349 8.77852 0.001082 -0.002143 4.5e-5 -P 8.78064 0.0 11.70527 0.0 0.0 0.004459 -P 11.71513 8.78181 0.00587 -0.001526 -0.00195 0.003258 -P 8.78181 11.71513 0.00587 -0.00195 -0.001526 0.003258 -P 0.0 8.78064 5.85647 0.0 0.0 -0.000563 -P 17.55778 5.85492 8.77852 0.002143 -0.001082 4.5e-5 -P 8.78064 0.0 5.85647 0.0 0.0 -0.000563 -P 5.85492 17.55778 8.77852 -0.001082 0.002143 4.5e-5 -P 8.77946 5.84614 0.00587 0.00195 0.001526 0.003258 -P 5.84614 8.77946 0.00587 0.001526 0.00195 0.003258 -P 14.6426 14.6426 14.63144 -0.000137 -0.000137 0.001296 -P 14.636 14.636 2.9319 -0.000894 -0.000894 0.000754 -P 14.63392 2.92736 14.63304 -0.000109 0.000109 0.001485 -P 2.92736 14.63392 14.63304 0.000109 -0.000109 0.001485 -P 14.63569 2.92559 2.92422 0.000192 -0.000192 0.000165 -P 2.92559 14.63569 2.92422 -0.000192 0.000192 0.000165 -P 2.91868 2.91868 14.63144 0.000137 0.000137 0.001296 -P 2.92528 2.92528 2.9319 0.000894 0.000894 0.000754 -P 0.00745 14.63717 11.70429 -0.002096 0.002174 -0.001574 -P 0.00602 11.71136 14.63575 6.8e-5 -0.001641 0.002225 -P 14.63717 0.00745 11.70429 0.002174 -0.002096 -0.001574 -P 14.64305 11.71631 0.00071 0.001241 -0.001325 0.000434 -P 11.71136 0.00602 14.63575 -0.001641 6.8e-5 0.002225 -P 11.71631 14.64305 0.00071 -0.001325 0.001241 0.000434 -P 0.00217 14.6347 5.85085 -0.001241 0.001626 0.000351 -P 14.6347 0.00217 5.85085 0.001626 -0.001241 0.000351 -P 17.55526 5.84991 14.63575 -6.8e-5 0.001641 0.002225 -P 14.64461 5.8495 0.00111 -0.000616 0.001118 0.00189 -P 17.56115 11.7123 2.93134 0.001576 0.000941 -0.00292 -P 5.84991 17.55526 14.63575 0.001641 -6.8e-5 0.002225 -P 5.8495 14.64461 0.00111 0.001118 -0.000616 0.00189 -P 11.7123 17.56115 2.93134 0.000941 0.001576 -0.00292 -P 17.55383 2.92411 11.70429 0.002096 -0.002174 -0.001574 -P 11.71177 2.91667 0.00111 -0.001118 0.000616 0.00189 -P 0.00013 5.84897 2.93134 -0.001576 -0.000941 -0.00292 -P 2.92411 17.55383 11.70429 -0.002174 0.002096 -0.001574 -P 17.5591 2.92658 5.85085 0.001241 -0.001626 0.000351 -P 2.91667 11.71177 0.00111 0.000616 -0.001118 0.00189 -P 5.84897 0.00013 2.93134 -0.000941 -0.001576 -0.00292 -P 2.92658 17.5591 5.85085 -0.001626 0.001241 0.000351 -P 5.84496 2.91823 0.00071 0.001325 -0.001241 0.000434 -P 2.91823 5.84496 0.00071 -0.001241 0.001325 0.000434 -P 0.0 0.0 8.76611 0.0 0.0 -0.00103 -P 0.0 8.78064 17.55066 0.0 0.0 0.001149 -P 8.78064 0.0 17.55066 0.0 0.0 0.001149 -P 0.0 0.0 14.63171 0.0 0.0 0.000267 -P 0.00083 14.63677 0.00087 0.000232 0.000179 0.000544 -P 14.63677 0.00083 0.00087 0.000179 0.000232 0.000544 -P 0.0 0.0 2.92812 0.0 0.0 -0.000449 -P 17.56044 2.92451 0.00087 -0.000232 -0.000179 0.000544 -P 2.92451 17.56044 0.00087 -0.000179 -0.000232 0.000544 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65181908 stress="-6.8117 0.84844 0.0 0.84844 -6.8117 0.0 0.0 0.0 -6.20401" pbc="T T T" -In 10.38474 10.38474 10.43999 0.023003 0.023003 -0.025173 -In 10.35088 7.2104 7.16553 -0.016395 0.016395 0.000915 -In 7.2104 10.35088 7.16553 0.016395 -0.016395 0.000915 -In 7.17653 7.17653 10.43999 -0.023003 -0.023003 -0.025173 -In 13.15009 10.25846 7.33962 0.002621 -0.000786 -0.003349 -In 13.17436 7.34032 10.24992 -0.000324 -0.005619 0.001041 -In 10.25846 13.15009 7.33962 -0.000786 0.002621 -0.003349 -In 10.24827 7.313 13.22652 -0.000699 0.000699 -0.002798 -In 7.34032 13.17436 10.24992 -0.005619 -0.000324 0.001041 -In 7.313 10.24827 13.22652 0.000699 -0.000699 -0.002798 -In 10.24223 10.24223 4.38086 0.002745 0.002745 0.001248 -In 10.22096 4.38692 10.24992 0.005619 0.000324 0.001041 -In 4.38692 10.22096 10.24992 0.000324 0.005619 0.001041 -In 7.31904 7.31904 4.38086 -0.002745 -0.002745 0.001248 -In 7.30282 4.41118 7.33962 0.000786 -0.002621 -0.003349 -In 4.41118 7.30282 7.33962 -0.002621 0.000786 -0.003349 -In 13.24941 13.24941 10.25641 -0.002016 -0.002016 0.006904 -In 13.20743 10.25994 13.21146 -0.002364 0.004894 -0.003436 -In 10.25994 13.20743 13.21146 0.004894 -0.002364 -0.003436 -In 13.22091 7.31469 4.32893 -0.001684 -0.004686 0.003274 -In 13.16578 4.3955 7.31356 -0.000939 0.000939 -0.002759 -In 7.31469 13.22091 4.32893 -0.004686 -0.001684 0.003274 -In 4.3955 13.16578 7.31356 0.000939 -0.000939 -0.002759 -In 7.30134 4.35384 13.21146 -0.004894 0.002364 -0.003436 -In 4.35384 7.30134 13.21146 0.002364 -0.004894 -0.003436 -In 10.24658 4.34036 4.32893 0.004686 0.001684 0.003274 -In 4.34036 10.24658 4.32893 0.001684 0.004686 0.003274 -In 4.31187 4.31187 10.25641 0.002016 0.002016 0.006904 -In 16.09877 10.25058 10.24701 -0.001058 -0.00045 8.4e-5 -In 10.25058 16.09877 10.24701 -0.00045 -0.001058 8.4e-5 -In 10.25401 10.25401 16.11434 -0.001742 -0.001742 -0.002129 -In 16.09237 7.31864 7.31578 0.000494 -0.000158 0.001168 -In 13.17265 13.17265 4.39536 0.000892 0.000892 -0.000689 -In 13.17044 4.39083 13.17083 0.000483 -0.000483 -1.7e-5 -In 7.31864 16.09237 7.31578 -0.000158 0.000494 0.001168 -In 7.30726 7.30726 16.11434 0.001742 0.001742 -0.002129 -In 4.39083 13.17044 13.17083 -0.000483 0.000483 -1.7e-5 -In 10.24947 7.3118 1.46243 -0.000755 0.000755 0.001362 -In 7.3118 10.24947 1.46243 0.000755 -0.000755 0.001362 -In 10.24264 1.4689 7.31578 0.000158 -0.000494 0.001168 -In 7.3107 1.4625 10.24701 0.00045 0.001058 8.4e-5 -In 1.4689 10.24264 7.31578 -0.000494 0.000158 0.001168 -In 1.4625 7.3107 10.24701 0.001058 0.00045 8.4e-5 -In 4.38862 4.38862 4.39536 -0.000892 -0.000892 -0.000689 -In 16.10186 13.16891 7.31182 0.000381 -0.000709 0.000727 -In 13.16891 16.10186 7.31182 -0.000709 0.000381 0.000727 -In 16.10022 7.31611 13.16933 -0.000657 -0.000523 -0.000277 -In 13.18245 7.3182 16.10947 -0.002557 1.9e-5 -0.000675 -In 7.31611 16.10022 13.16933 -0.000523 -0.000657 -0.000277 -In 7.3182 13.18245 16.10947 1.9e-5 -0.002557 -0.000675 -In 16.10029 10.2491 4.39541 0.000527 -8.6e-5 -0.000309 -In 16.09402 4.39312 10.2424 0.000208 -0.000728 0.000828 -In 10.2491 16.10029 4.39541 -8.6e-5 0.000527 -0.000309 -In 10.24307 4.37883 16.10947 -1.9e-5 0.002557 -0.000675 -In 4.39312 16.09402 10.2424 -0.000728 0.000208 0.000828 -In 4.37883 10.24307 16.10947 0.002557 -1.9e-5 -0.000675 -In 13.17817 10.25344 1.46074 -0.000769 -0.001596 -0.000104 -In 10.25344 13.17817 1.46074 -0.001596 -0.000769 -0.000104 -In 13.16816 1.46725 10.2424 0.000728 -0.000208 0.000828 -In 10.24517 1.46106 13.16933 0.000523 0.000657 -0.000277 -In 1.46725 13.16816 10.2424 -0.000208 0.000728 0.000828 -In 1.46106 10.24517 13.16933 0.000657 0.000523 -0.000277 -In 7.30783 4.38311 1.46074 0.001596 0.000769 -0.000104 -In 7.31218 1.46099 4.39541 8.6e-5 -0.000527 -0.000309 -In 4.38311 7.30783 1.46074 0.000769 0.001596 -0.000104 -In 4.39237 1.45941 7.31182 0.000709 -0.000381 0.000727 -In 1.46099 7.31218 4.39541 -0.000527 8.6e-5 -0.000309 -In 1.45941 4.39237 7.31182 -0.000381 0.000709 0.000727 -In 16.11172 13.1782 13.17576 -0.003066 0.000424 0.001031 -In 13.1782 16.11172 13.17576 0.000424 -0.003066 0.001031 -In 13.18566 13.18566 16.10403 -0.002789 -0.002789 -0.001758 -In 16.09595 4.38543 4.39008 -0.000949 0.001333 0.000507 -In 4.38543 16.09595 4.39008 0.001333 -0.000949 0.000507 -In 4.37561 4.37561 16.10403 0.002789 0.002789 -0.001758 -In 13.17857 4.3827 1.45247 -0.001002 0.001002 0.004229 -In 13.17584 1.46533 4.39008 -0.001333 0.000949 0.000507 -In 4.3827 13.17857 1.45247 0.001002 -0.001002 0.004229 -In 1.46533 13.17584 4.39008 0.000949 -0.001333 0.000507 -In 4.38308 1.44955 13.17576 -0.000424 0.003066 0.001031 -In 1.44955 4.38308 13.17576 0.003066 -0.000424 0.001031 -In 16.11956 16.11956 10.24693 -0.001059 -0.001059 0.005414 -In 16.10639 10.25195 16.10251 -0.00135 0.001369 -0.000582 -In 10.25195 16.10639 16.10251 0.001369 -0.00135 -0.000582 -In 16.11896 7.31113 1.45074 -0.001466 -0.001177 0.001709 -In 16.0934 1.46787 7.31352 3.0e-6 -3.0e-6 0.001008 -In 7.31113 16.11896 1.45074 -0.001177 -0.001466 0.001709 -In 1.46787 16.0934 7.31352 -3.0e-6 3.0e-6 0.001008 -In 7.30932 1.45488 16.10251 -0.001369 0.00135 -0.000582 -In 1.45488 7.30932 16.10251 0.00135 -0.001369 -0.000582 -In 10.25015 1.44231 1.45074 0.001177 0.001466 0.001709 -In 1.44231 10.25015 1.45074 0.001466 0.001177 0.001709 -In 1.44171 1.44171 10.24693 0.001059 0.001059 0.005414 -In 16.09949 16.09949 4.3925 0.000248 0.000248 -0.00155 -In 16.09776 4.38558 16.09718 0.000674 -0.000689 0.001662 -In 16.10115 13.17703 1.46934 0.000313 -0.000317 -0.001547 -In 4.38558 16.09776 16.09718 -0.000689 0.000674 0.001662 -In 13.17703 16.10115 1.46934 -0.000317 0.000313 -0.001547 -In 16.09601 1.46527 13.17205 0.00157 -0.00157 0.002312 -In 13.17569 1.46352 16.09718 0.000689 -0.000674 0.001662 -In 1.46527 16.09601 13.17205 -0.00157 0.00157 0.002312 -In 1.46352 13.17569 16.09718 -0.000674 0.000689 0.001662 -In 4.38424 1.46012 1.46934 0.000317 -0.000313 -0.001547 -In 1.46012 4.38424 1.46934 -0.000313 0.000317 -0.001547 -In 1.46179 1.46179 4.3925 -0.000248 -0.000248 -0.00155 -In 16.10144 16.10144 16.09957 -0.00028 -0.00028 0.001044 -In 16.0993 1.46198 1.46468 -0.000374 0.000374 -0.00014 -In 1.46198 16.0993 1.46468 0.000374 -0.000374 -0.00014 -In 1.45984 1.45984 16.09957 0.00028 0.00028 0.001044 -P 9.5446 9.5446 8.2729 0.02445 0.02445 0.016288 -P 8.01668 8.01668 8.2729 -0.02445 -0.02445 0.016288 -P 11.79651 11.79651 8.8334 -0.001469 -0.001469 -0.010393 -P 11.74616 8.7654 11.78722 -0.004086 0.002473 -0.00785 -P 8.7654 11.74616 11.78722 0.002473 -0.004086 -0.00785 -P 11.77482 8.78037 5.78127 -0.00104 0.002044 0.004075 -P 11.70406 5.85721 8.80498 -0.005136 0.005136 -0.009314 -P 8.78037 11.77482 5.78127 0.002044 -0.00104 0.004075 -P 8.79587 5.81511 11.78722 -0.002473 0.004086 -0.00785 -P 5.85721 11.70406 8.80498 0.005136 -0.005136 -0.009314 -P 5.81511 8.79587 11.78722 0.004086 -0.002473 -0.00785 -P 8.78091 5.78646 5.78127 -0.002044 0.00104 0.004075 -P 5.78646 8.78091 5.78127 0.00104 -0.002044 0.004075 -P 5.76477 5.76477 8.8334 0.001469 0.001469 -0.010393 -P 14.63287 8.7896 8.77994 0.000803 -0.000533 0.001956 -P 8.7896 14.63287 8.77994 -0.000533 0.000803 0.001956 -P 8.78064 8.78064 14.66925 0.0 -0.0 -0.00241 -P 8.78064 8.78064 2.91713 0.0 -0.0 0.002839 -P 8.77168 2.92841 8.77994 0.000533 -0.000803 0.001956 -P 2.92841 8.77168 8.77994 -0.000803 0.000533 0.001956 -P 14.64797 11.71949 11.71772 0.000228 -0.001081 0.000703 -P 11.71949 14.64797 11.71772 -0.001081 0.000228 0.000703 -P 11.7183 11.7183 14.65149 -0.001952 -0.001952 -0.000116 -P 14.62859 11.7031 5.85949 0.002476 0.002448 -0.000743 -P 11.7031 14.62859 5.85949 0.002448 0.002476 -0.000743 -P 14.62951 5.85762 11.70613 0.001204 -0.001463 0.001917 -P 11.71959 5.84168 14.65948 -0.000817 0.000817 -0.002697 -P 5.85762 14.62951 11.70613 -0.001463 0.001204 0.001917 -P 5.84168 11.71959 14.65948 0.000817 -0.000817 -0.002697 -P 14.63401 5.85462 5.84697 0.00074 -0.000121 0.000761 -P 11.71168 11.71168 2.92545 0.001386 0.001386 -0.001329 -P 11.70365 2.93176 11.70613 0.001463 -0.001204 0.001917 -P 5.85462 14.63401 5.84697 -0.000121 0.00074 0.000761 -P 5.84297 5.84297 14.65149 0.001952 0.001952 -0.000116 -P 2.93176 11.70365 11.70613 -0.001204 0.001463 0.001917 -P 11.71909 5.84219 2.91073 -0.001216 0.001216 0.00306 -P 11.70665 2.92726 5.84697 0.000121 -0.00074 0.000761 -P 5.84219 11.71909 2.91073 0.001216 -0.001216 0.00306 -P 2.92726 11.70665 5.84697 -0.00074 0.000121 0.000761 -P 5.84179 2.91331 11.71772 0.001081 -0.000228 0.000703 -P 2.91331 5.84179 11.71772 -0.000228 0.001081 0.000703 -P 5.8496 5.8496 2.92545 -0.001386 -0.001386 -0.001329 -P 5.85818 2.93268 5.85949 -0.002448 -0.002476 -0.000743 -P 2.93268 5.85818 5.85949 -0.002476 -0.002448 -0.000743 -P 14.67987 14.67987 8.76542 -0.002267 -0.002267 -0.000645 -P 14.65534 8.77694 14.65236 -0.003274 0.000258 -0.002063 -P 8.77694 14.65534 14.65236 0.000258 -0.003274 -0.002063 -P 14.67142 8.79257 2.89327 -0.002829 -0.000289 0.003058 -P 14.62914 2.93214 8.77738 -0.000433 0.000433 0.000127 -P 8.79257 14.67142 2.89327 -0.000289 -0.002829 0.003058 -P 8.78433 2.90594 14.65236 -0.000258 0.003274 -0.002063 -P 2.93214 14.62914 8.77738 0.000433 -0.000433 0.000127 -P 2.90594 8.78433 14.65236 0.003274 -0.000258 -0.002063 -P 8.76871 2.88986 2.89327 0.000289 0.002829 0.003058 -P 2.88986 8.76871 2.89327 0.002829 0.000289 0.003058 -P 2.8814 2.8814 8.76542 0.002267 0.002267 -0.000645 -P 0.00339 11.70641 8.77852 -0.001086 0.000862 0.001626 -P 0.0 8.78064 11.70548 0.0 -0.0 0.002262 -P 11.70641 0.00339 8.77852 0.000862 -0.001086 0.001626 -P 8.78064 0.0 11.70548 0.0 -0.0 0.002262 -P 11.71506 8.78172 0.00603 -0.001643 -0.000844 0.000377 -P 8.78172 11.71506 0.00603 -0.000844 -0.001643 0.000377 -P 0.0 8.78064 5.85644 0.0 -0.0 6.9e-5 -P 17.55789 5.85487 8.77852 0.001086 -0.000862 0.001626 -P 8.78064 0.0 5.85644 0.0 -0.0 6.9e-5 -P 5.85487 17.55789 8.77852 -0.000862 0.001086 0.001626 -P 8.77956 5.84622 0.00603 0.000844 0.001643 0.000377 -P 5.84622 8.77956 0.00603 0.001643 0.000844 0.000377 -P 14.64259 14.64259 14.63151 -0.00084 -0.00084 0.001516 -P 14.63595 14.63595 2.93194 -8.1e-5 -8.1e-5 -0.001456 -P 14.63391 2.92736 14.63311 0.000201 -0.000201 0.000595 -P 2.92736 14.63391 14.63311 -0.000201 0.000201 0.000595 -P 14.6357 2.92558 2.92422 0.000173 -0.000173 0.000453 -P 2.92558 14.6357 2.92422 -0.000173 0.000173 0.000453 -P 2.91868 2.91868 14.63151 0.00084 0.00084 0.001516 -P 2.92532 2.92532 2.93194 8.1e-5 8.1e-5 -0.001456 -P 0.00735 14.63727 11.70422 -0.000567 -0.000421 0.00197 -P 0.00602 11.71129 14.63585 -0.000241 0.000441 -0.000341 -P 14.63727 0.00735 11.70422 -0.000421 -0.000567 0.00197 -P 14.64311 11.71625 0.00074 -0.000919 -0.000364 -0.000532 -P 11.71129 0.00602 14.63585 0.000441 -0.000241 -0.000341 -P 11.71625 14.64311 0.00074 -0.000364 -0.000919 -0.000532 -P 0.00211 14.63477 5.85087 -0.000143 7.8e-5 0.00015 -P 14.63477 0.00211 5.85087 7.8e-5 -0.000143 0.00015 -P 17.55526 5.84999 14.63585 0.000241 -0.000441 -0.000341 -P 14.64458 5.84956 0.0012 -0.002069 -0.000137 0.000359 -P 17.56122 11.71235 2.9312 0.000456 0.000982 -0.00124 -P 5.84999 17.55526 14.63585 -0.000441 0.000241 -0.000341 -P 5.84956 14.64458 0.0012 -0.000137 -0.002069 0.000359 -P 11.71235 17.56122 2.9312 0.000982 0.000456 -0.00124 -P 17.55393 2.924 11.70422 0.000567 0.000421 0.00197 -P 11.71172 2.9167 0.0012 0.000137 0.002069 0.000359 -P 5.0e-5 5.84893 2.9312 -0.000456 -0.000982 -0.00124 -P 2.924 17.55393 11.70422 0.000421 0.000567 0.00197 -P 17.55916 2.9265 5.85087 0.000143 -7.8e-5 0.00015 -P 2.9167 11.71172 0.0012 0.002069 0.000137 0.000359 -P 5.84893 5.0e-5 2.9312 -0.000982 -0.000456 -0.00124 -P 2.9265 17.55916 5.85087 -7.8e-5 0.000143 0.00015 -P 5.84502 2.91817 0.00074 0.000364 0.000919 -0.000532 -P 2.91817 5.84502 0.00074 0.000919 0.000364 -0.000532 -P 0.0 0.0 8.76606 0.0 -0.0 0.003335 -P 0.0 8.78064 17.55071 0.0 -0.0 0.000459 -P 8.78064 0.0 17.55071 0.0 -0.0 0.000459 -P 0.0 0.0 14.63172 0.0 -0.0 0.001755 -P 0.00085 14.63677 0.0009 -0.000115 0.000717 -6.8e-5 -P 14.63677 0.00085 0.0009 0.000717 -0.000115 -6.8e-5 -P 0.0 0.0 2.9281 0.0 -0.0 -0.001603 -P 17.56043 2.9245 0.0009 0.000115 -0.000717 -6.8e-5 -P 2.9245 17.56043 0.0009 -0.000717 0.000115 -6.8e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65181545 stress="-6.80922 0.84905 0.0 0.84905 -6.80922 0.0 0.0 0.0 -6.20423" pbc="T T T" -In 10.38481 10.38481 10.44002 0.021505 0.021505 -0.026832 -In 10.35081 7.21047 7.16555 -0.014659 0.014659 4.0e-5 -In 7.21047 10.35081 7.16555 0.014659 -0.014659 4.0e-5 -In 7.17646 7.17646 10.44002 -0.021505 -0.021505 -0.026832 -In 13.15009 10.25846 7.33961 0.002988 -0.00085 -0.003478 -In 13.17436 7.3403 10.24993 -0.000286 -0.005444 0.000754 -In 10.25846 13.15009 7.33961 -0.00085 0.002988 -0.003478 -In 10.24827 7.313 13.22651 -0.000851 0.000851 -0.002793 -In 7.3403 13.17436 10.24993 -0.005444 -0.000286 0.000754 -In 7.313 10.24827 13.22651 0.000851 -0.000851 -0.002793 -In 10.24224 10.24224 4.38086 0.002694 0.002694 0.001163 -In 10.22097 4.38692 10.24993 0.005444 0.000286 0.000754 -In 4.38692 10.22097 10.24993 0.000286 0.005444 0.000754 -In 7.31904 7.31904 4.38086 -0.002694 -0.002694 0.001163 -In 7.30282 4.41119 7.33961 0.00085 -0.002988 -0.003478 -In 4.41119 7.30282 7.33961 -0.002988 0.00085 -0.003478 -In 13.24943 13.24943 10.25646 -0.002755 -0.002755 0.005486 -In 13.20743 10.25997 13.21145 -0.002429 0.004201 -0.00335 -In 10.25997 13.20743 13.21145 0.004201 -0.002429 -0.00335 -In 13.22092 7.31466 4.32892 -0.001925 -0.003847 0.003605 -In 13.16577 4.3955 7.31356 -0.000936 0.000936 -0.002828 -In 7.31466 13.22092 4.32892 -0.003847 -0.001925 0.003605 -In 4.3955 13.16577 7.31356 0.000936 -0.000936 -0.002828 -In 7.30131 4.35385 13.21145 -0.004201 0.002429 -0.00335 -In 4.35385 7.30131 13.21145 0.002429 -0.004201 -0.00335 -In 10.24661 4.34036 4.32892 0.003847 0.001925 0.003605 -In 4.34036 10.24661 4.32892 0.001925 0.003847 0.003605 -In 4.31185 4.31185 10.25646 0.002755 0.002755 0.005486 -In 16.09877 10.25058 10.24701 -0.00076 -0.000562 1.9e-5 -In 10.25058 16.09877 10.24701 -0.000562 -0.00076 1.9e-5 -In 10.25401 10.25401 16.11433 -0.001757 -0.001757 -0.001668 -In 16.09237 7.31864 7.31579 0.000569 -0.000156 0.001008 -In 13.17265 13.17265 4.39535 0.000854 0.000854 -0.00059 -In 13.17044 4.39083 13.17083 0.00049 -0.00049 9.9e-5 -In 7.31864 16.09237 7.31579 -0.000156 0.000569 0.001008 -In 7.30727 7.30727 16.11433 0.001757 0.001757 -0.001668 -In 4.39083 13.17044 13.17083 -0.00049 0.00049 9.9e-5 -In 10.24947 7.31181 1.46243 -0.000784 0.000784 0.001567 -In 7.31181 10.24947 1.46243 0.000784 -0.000784 0.001567 -In 10.24264 1.4689 7.31579 0.000156 -0.000569 0.001008 -In 7.3107 1.46251 10.24701 0.000562 0.00076 1.9e-5 -In 1.4689 10.24264 7.31579 -0.000569 0.000156 0.001008 -In 1.46251 7.3107 10.24701 0.00076 0.000562 1.9e-5 -In 4.38862 4.38862 4.39535 -0.000854 -0.000854 -0.00059 -In 16.10186 13.1689 7.31182 0.000466 -0.000582 0.000579 -In 13.1689 16.10186 7.31182 -0.000582 0.000466 0.000579 -In 16.10021 7.31611 13.16933 -0.000548 -0.00042 -4.0e-6 -In 13.18244 7.3182 16.10947 -0.002384 5.1e-5 -0.000499 -In 7.31611 16.10021 13.16933 -0.00042 -0.000548 -4.0e-6 -In 7.3182 13.18244 16.10947 5.1e-5 -0.002384 -0.000499 -In 16.10029 10.2491 4.39541 0.000609 2.1e-5 -0.000289 -In 16.09402 4.39312 10.24241 0.000267 -0.000747 0.000639 -In 10.2491 16.10029 4.39541 2.1e-5 0.000609 -0.000289 -In 10.24307 4.37883 16.10947 -5.1e-5 0.002384 -0.000499 -In 4.39312 16.09402 10.24241 -0.000747 0.000267 0.000639 -In 4.37883 10.24307 16.10947 0.002384 -5.1e-5 -0.000499 -In 13.17816 10.25344 1.46073 -0.000709 -0.00145 -1.5e-5 -In 10.25344 13.17816 1.46073 -0.00145 -0.000709 -1.5e-5 -In 13.16816 1.46725 10.24241 0.000747 -0.000267 0.000639 -In 10.24517 1.46106 13.16933 0.00042 0.000548 -4.0e-6 -In 1.46725 13.16816 10.24241 -0.000267 0.000747 0.000639 -In 1.46106 10.24517 13.16933 0.000548 0.00042 -4.0e-6 -In 7.30784 4.38311 1.46073 0.00145 0.000709 -1.5e-5 -In 7.31218 1.46099 4.39541 -2.1e-5 -0.000609 -0.000289 -In 4.38311 7.30784 1.46073 0.000709 0.00145 -1.5e-5 -In 4.39237 1.45941 7.31182 0.000582 -0.000466 0.000579 -In 1.46099 7.31218 4.39541 -0.000609 -2.1e-5 -0.000289 -In 1.45941 4.39237 7.31182 -0.000466 0.000582 0.000579 -In 16.11171 13.1782 13.17576 -0.002731 0.000367 0.001071 -In 13.1782 16.11171 13.17576 0.000367 -0.002731 0.001071 -In 13.18565 13.18565 16.10402 -0.002609 -0.002609 -0.001463 -In 16.09594 4.38544 4.39008 -0.000773 0.001144 0.000527 -In 4.38544 16.09594 4.39008 0.001144 -0.000773 0.000527 -In 4.37562 4.37562 16.10402 0.002609 0.002609 -0.001463 -In 13.17857 4.3827 1.45248 -0.001028 0.001028 0.004126 -In 13.17583 1.46533 4.39008 -0.001144 0.000773 0.000527 -In 4.3827 13.17857 1.45248 0.001028 -0.001028 0.004126 -In 1.46533 13.17583 4.39008 0.000773 -0.001144 0.000527 -In 4.38307 1.44956 13.17576 -0.000367 0.002731 0.001071 -In 1.44956 4.38307 13.17576 0.002731 -0.000367 0.001071 -In 16.11956 16.11956 10.24696 -0.00123 -0.00123 0.004815 -In 16.10639 10.25196 16.10251 -0.001219 0.000914 -0.000469 -In 10.25196 16.10639 16.10251 0.000914 -0.001219 -0.000469 -In 16.11896 7.31112 1.45074 -0.001482 -0.000823 0.001677 -In 16.0934 1.46788 7.31352 0.000167 -0.000167 0.000804 -In 7.31112 16.11896 1.45074 -0.000823 -0.001482 0.001677 -In 1.46788 16.0934 7.31352 -0.000167 0.000167 0.000804 -In 7.30931 1.45489 16.10251 -0.000914 0.001219 -0.000469 -In 1.45489 7.30931 16.10251 0.001219 -0.000914 -0.000469 -In 10.25016 1.44231 1.45074 0.000823 0.001482 0.001677 -In 1.44231 10.25016 1.45074 0.001482 0.000823 0.001677 -In 1.44171 1.44171 10.24696 0.00123 0.00123 0.004815 -In 16.09949 16.09949 4.39249 0.000208 0.000208 -0.001417 -In 16.09776 4.38558 16.09718 0.000583 -0.00056 0.001656 -In 16.10116 13.17703 1.46933 0.000248 -0.000234 -0.001391 -In 4.38558 16.09776 16.09718 -0.00056 0.000583 0.001656 -In 13.17703 16.10116 1.46933 -0.000234 0.000248 -0.001391 -In 16.09601 1.46526 13.17205 0.001442 -0.001442 0.002165 -In 13.1757 1.46351 16.09718 0.00056 -0.000583 0.001656 -In 1.46526 16.09601 13.17205 -0.001442 0.001442 0.002165 -In 1.46351 13.1757 16.09718 -0.000583 0.00056 0.001656 -In 4.38425 1.46012 1.46933 0.000234 -0.000248 -0.001391 -In 1.46012 4.38425 1.46933 -0.000248 0.000234 -0.001391 -In 1.46179 1.46179 4.39249 -0.000208 -0.000208 -0.001417 -In 16.10144 16.10144 16.09957 -0.000243 -0.000243 0.001036 -In 16.09929 1.46198 1.46468 -0.000285 0.000285 -3.2e-5 -In 1.46198 16.09929 1.46468 0.000285 -0.000285 -3.2e-5 -In 1.45984 1.45984 16.09957 0.000243 0.000243 0.001036 -P 9.54447 9.54447 8.27283 0.027947 0.027947 0.018266 -P 8.0168 8.0168 8.27283 -0.027947 -0.027947 0.018266 -P 11.79647 11.79647 8.83335 -0.000735 -0.000735 -0.009684 -P 11.74614 8.76541 11.78719 -0.00386 0.002414 -0.007573 -P 8.76541 11.74614 11.78719 0.002414 -0.00386 -0.007573 -P 11.77481 8.78039 5.78129 -0.000852 0.00169 0.003745 -P 11.70407 5.85721 8.80497 -0.005372 0.005372 -0.00926 -P 8.78039 11.77481 5.78129 0.00169 -0.000852 0.003745 -P 8.79586 5.81513 11.78719 -0.002414 0.00386 -0.007573 -P 5.85721 11.70407 8.80497 0.005372 -0.005372 -0.00926 -P 5.81513 8.79586 11.78719 0.00386 -0.002414 -0.007573 -P 8.78089 5.78647 5.78129 -0.00169 0.000852 0.003745 -P 5.78647 8.78089 5.78129 0.000852 -0.00169 0.003745 -P 5.76481 5.76481 8.83335 0.000735 0.000735 -0.009684 -P 14.63288 8.7896 8.77995 0.000652 -0.000542 0.00199 -P 8.7896 14.63288 8.77995 -0.000542 0.000652 0.00199 -P 8.78064 8.78064 14.66925 0.0 0.0 -0.002458 -P 8.78064 8.78064 2.91713 0.0 0.0 0.00287 -P 8.77168 2.9284 8.77995 0.000542 -0.000652 0.00199 -P 2.9284 8.77168 8.77995 -0.000652 0.000542 0.00199 -P 14.64796 11.71949 11.71772 0.000336 -0.001052 0.000783 -P 11.71949 14.64796 11.71772 -0.001052 0.000336 0.000783 -P 11.7183 11.7183 14.65149 -0.001918 -0.001918 -0.000149 -P 14.6286 11.70311 5.85949 0.002391 0.002359 -0.000712 -P 11.70311 14.6286 5.85949 0.002359 0.002391 -0.000712 -P 14.62952 5.85762 11.70613 0.001184 -0.001513 0.001955 -P 11.71959 5.84168 14.65948 -0.000803 0.000803 -0.002732 -P 5.85762 14.62952 11.70613 -0.001513 0.001184 0.001955 -P 5.84168 11.71959 14.65948 0.000803 -0.000803 -0.002732 -P 14.63401 5.85462 5.84697 0.000789 -0.000177 0.00085 -P 11.71168 11.71168 2.92545 0.001362 0.001362 -0.001355 -P 11.70365 2.93176 11.70613 0.001513 -0.001184 0.001955 -P 5.85462 14.63401 5.84697 -0.000177 0.000789 0.00085 -P 5.84298 5.84298 14.65149 0.001918 0.001918 -0.000149 -P 2.93176 11.70365 11.70613 -0.001184 0.001513 0.001955 -P 11.71909 5.84219 2.91075 -0.001194 0.001194 0.002864 -P 11.70665 2.92726 5.84697 0.000177 -0.000789 0.00085 -P 5.84219 11.71909 2.91075 0.001194 -0.001194 0.002864 -P 2.92726 11.70665 5.84697 -0.000789 0.000177 0.00085 -P 5.84179 2.91332 11.71772 0.001052 -0.000336 0.000783 -P 2.91332 5.84179 11.71772 -0.000336 0.001052 0.000783 -P 5.84959 5.84959 2.92545 -0.001362 -0.001362 -0.001355 -P 5.85817 2.93267 5.85949 -0.002359 -0.002391 -0.000712 -P 2.93267 5.85817 5.85949 -0.002391 -0.002359 -0.000712 -P 14.67986 14.67986 8.7654 -0.002191 -0.002191 -0.000289 -P 14.65534 8.77694 14.65237 -0.003344 0.000396 -0.002159 -P 8.77694 14.65534 14.65237 0.000396 -0.003344 -0.002159 -P 14.67141 8.79257 2.89328 -0.002784 -0.00043 0.00299 -P 14.62914 2.93213 8.77737 -0.000519 0.000519 0.000189 -P 8.79257 14.67141 2.89328 -0.00043 -0.002784 0.00299 -P 8.78434 2.90594 14.65237 -0.000396 0.003344 -0.002159 -P 2.93213 14.62914 8.77737 0.000519 -0.000519 0.000189 -P 2.90594 8.78434 14.65237 0.003344 -0.000396 -0.002159 -P 8.7687 2.88987 2.89328 0.00043 0.002784 0.00299 -P 2.88987 8.7687 2.89328 0.002784 0.00043 0.00299 -P 2.88141 2.88141 8.7654 0.002191 0.002191 -0.000289 -P 0.00338 11.70641 8.77852 -0.001056 0.00086 0.001712 -P 0.0 8.78064 11.70549 0.0 0.0 0.002208 -P 11.70641 0.00338 8.77852 0.00086 -0.001056 0.001712 -P 8.78064 0.0 11.70549 0.0 0.0 0.002208 -P 11.71505 8.78171 0.00604 -0.00165 -0.000811 0.000285 -P 8.78171 11.71505 0.00604 -0.000811 -0.00165 0.000285 -P 0.0 8.78064 5.85644 0.0 0.0 0.000107 -P 17.55789 5.85487 8.77852 0.001056 -0.00086 0.001712 -P 8.78064 0.0 5.85644 0.0 0.0 0.000107 -P 5.85487 17.55789 8.77852 -0.00086 0.001056 0.001712 -P 8.77956 5.84622 0.00604 0.000811 0.00165 0.000285 -P 5.84622 8.77956 0.00604 0.00165 0.000811 0.000285 -P 14.64259 14.64259 14.63151 -0.000876 -0.000876 0.001518 -P 14.63595 14.63595 2.93194 -5.1e-5 -5.1e-5 -0.001525 -P 14.63391 2.92736 14.63311 0.000219 -0.000219 0.000583 -P 2.92736 14.63391 14.63311 -0.000219 0.000219 0.000583 -P 14.6357 2.92558 2.92422 0.000165 -0.000165 0.000483 -P 2.92558 14.6357 2.92422 -0.000165 0.000165 0.000483 -P 2.91868 2.91868 14.63151 0.000876 0.000876 0.001518 -P 2.92532 2.92532 2.93194 5.1e-5 5.1e-5 -0.001525 -P 0.00734 14.63728 11.70421 -0.000528 -0.000507 0.002124 -P 0.00602 11.71128 14.63586 -0.000262 0.000524 -0.000419 -P 14.63728 0.00734 11.70421 -0.000507 -0.000528 0.002124 -P 14.64311 11.71625 0.00074 -0.000997 -0.00033 -0.000564 -P 11.71128 0.00602 14.63586 0.000524 -0.000262 -0.000419 -P 11.71625 14.64311 0.00074 -0.00033 -0.000997 -0.000564 -P 0.00211 14.63478 5.85087 -0.000101 1.1e-5 0.000156 -P 14.63478 0.00211 5.85087 1.1e-5 -0.000101 0.000156 -P 17.55526 5.84999 14.63586 0.000262 -0.000524 -0.000419 -P 14.64458 5.84956 0.00121 -0.002124 -0.000188 0.000334 -P 17.56122 11.71235 2.93119 0.000425 0.000983 -0.001166 -P 5.84999 17.55526 14.63586 -0.000524 0.000262 -0.000419 -P 5.84956 14.64458 0.00121 -0.000188 -0.002124 0.000334 -P 11.71235 17.56122 2.93119 0.000983 0.000425 -0.001166 -P 17.55393 2.924 11.70421 0.000528 0.000507 0.002124 -P 11.71172 2.9167 0.00121 0.000188 0.002124 0.000334 -P 5.0e-5 5.84892 2.93119 -0.000425 -0.000983 -0.001166 -P 2.924 17.55393 11.70421 0.000507 0.000528 0.002124 -P 17.55916 2.9265 5.85087 0.000101 -1.1e-5 0.000156 -P 2.9167 11.71172 0.00121 0.002124 0.000188 0.000334 -P 5.84892 5.0e-5 2.93119 -0.000983 -0.000425 -0.001166 -P 2.9265 17.55916 5.85087 -1.1e-5 0.000101 0.000156 -P 5.84503 2.91816 0.00074 0.00033 0.000997 -0.000564 -P 2.91816 5.84503 0.00074 0.000997 0.00033 -0.000564 -P 0.0 0.0 8.76606 0.0 0.0 0.00354 -P 0.0 8.78064 17.55071 0.0 0.0 0.000449 -P 8.78064 0.0 17.55071 0.0 0.0 0.000449 -P 0.0 0.0 14.63172 0.0 0.0 0.001822 -P 0.00085 14.63677 0.0009 -0.000129 0.000736 -7.8e-5 -P 14.63677 0.00085 0.0009 0.000736 -0.000129 -7.8e-5 -P 0.0 0.0 2.9281 0.0 0.0 -0.001638 -P 17.56043 2.9245 0.0009 0.000129 -0.000736 -7.8e-5 -P 2.9245 17.56043 0.0009 -0.000736 0.000129 -7.8e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65222477 stress="-6.81468 0.84651 0.0 0.84651 -6.81468 0.0 0.0 0.0 -6.19674" pbc="T T T" -In 10.38628 10.38628 10.43889 0.015351 0.015351 -0.013007 -In 10.34969 7.21159 7.16567 -0.011579 0.011579 0.002489 -In 7.21159 10.34969 7.16567 0.011579 -0.011579 0.002489 -In 7.17499 7.17499 10.43889 -0.015351 -0.015351 -0.013007 -In 13.1502 10.25843 7.33942 0.005775 -0.001961 -0.003784 -In 13.17434 7.33996 10.25003 -0.001316 -0.004548 -0.000751 -In 10.25843 13.1502 7.33942 -0.001961 0.005775 -0.003784 -In 10.24824 7.31304 13.22637 -0.001758 0.001758 -0.00533 -In 7.33996 13.17434 10.25003 -0.004548 -0.001316 -0.000751 -In 7.31304 10.24824 13.22637 0.001758 -0.001758 -0.00533 -In 10.24239 10.24239 4.38094 0.002775 0.002775 0.000628 -In 10.22132 4.38694 10.25003 0.004548 0.001316 -0.000751 -In 4.38694 10.22132 10.25003 0.001316 0.004548 -0.000751 -In 7.31888 7.31888 4.38094 -0.002775 -0.002775 0.000628 -In 7.30285 4.41108 7.33942 0.001961 -0.005775 -0.003784 -In 4.41108 7.30285 7.33942 -0.005775 0.001961 -0.003784 -In 13.24939 13.24939 10.25704 -0.004913 -0.004913 -0.001688 -In 13.20729 10.26032 13.21123 -0.003336 -0.001057 -0.003221 -In 10.26032 13.20729 13.21123 -0.001057 -0.003336 -0.003221 -In 13.22086 7.31431 4.32906 -0.003175 0.000326 0.005491 -In 13.1657 4.39558 7.3134 -0.001004 0.001004 -0.001313 -In 7.31431 13.22086 4.32906 0.000326 -0.003175 0.005491 -In 4.39558 13.1657 7.3134 0.001004 -0.001004 -0.001313 -In 7.30095 4.35399 13.21123 0.001057 0.003336 -0.003221 -In 4.35399 7.30095 13.21123 0.003336 0.001057 -0.003221 -In 10.24697 4.34041 4.32906 -0.000326 0.003175 0.005491 -In 4.34041 10.24697 4.32906 0.003175 -0.000326 0.005491 -In 4.31188 4.31188 10.25704 0.004913 0.004913 -0.001688 -In 16.09869 10.25056 10.24702 0.00034 -0.001166 0.00023 -In 10.25056 16.09869 10.24702 -0.001166 0.00034 0.00023 -In 10.25391 10.25391 16.11418 -0.002145 -0.002145 -0.000235 -In 16.09239 7.31862 7.31586 0.000963 2.2e-5 0.001276 -In 13.1727 13.1727 4.39531 0.000878 0.000878 -0.000605 -In 13.17047 4.39081 13.17083 0.000705 -0.000705 0.000714 -In 7.31862 16.09239 7.31586 2.2e-5 0.000963 0.001276 -In 7.30736 7.30736 16.11418 0.002145 0.002145 -0.000235 -In 4.39081 13.17047 13.17083 -0.000705 0.000705 0.000714 -In 10.24942 7.31185 1.46249 -0.001025 0.001025 0.002459 -In 7.31185 10.24942 1.46249 0.001025 -0.001025 0.002459 -In 10.24265 1.46888 7.31586 -2.2e-5 -0.000963 0.001276 -In 7.31072 1.46258 10.24702 0.001166 -0.00034 0.00023 -In 1.46888 10.24265 7.31586 -0.000963 -2.2e-5 0.001276 -In 1.46258 7.31072 10.24702 -0.00034 0.001166 0.00023 -In 4.38857 4.38857 4.39531 -0.000878 -0.000878 -0.000605 -In 16.10188 13.16886 7.31187 0.000861 0.000422 0.000537 -In 13.16886 16.10188 7.31187 0.000422 0.000861 0.000537 -In 16.10017 7.31607 13.1693 -0.000543 0.000102 0.001182 -In 13.18229 7.3182 16.10941 -0.001735 0.000183 -0.000374 -In 7.31607 16.10017 13.1693 0.000102 -0.000543 0.001182 -In 7.3182 13.18229 16.10941 0.000183 -0.001735 -0.000374 -In 16.10032 10.24908 4.39539 0.000744 0.000264 -0.000585 -In 16.09403 4.39308 10.24247 0.000346 -0.001048 0.000344 -In 10.24908 16.10032 4.39539 0.000264 0.000744 -0.000585 -In 10.24307 4.37899 16.10941 -0.000183 0.001735 -0.000374 -In 4.39308 16.09403 10.24247 -0.001048 0.000346 0.000344 -In 4.37899 10.24307 16.10941 0.001735 -0.000183 -0.000374 -In 13.17812 10.25334 1.46072 -0.000478 -0.001162 0.000102 -In 10.25334 13.17812 1.46072 -0.001162 -0.000478 0.000102 -In 13.1682 1.46724 10.24247 0.001048 -0.000346 0.000344 -In 10.2452 1.4611 13.1693 -0.000102 0.000543 0.001182 -In 1.46724 13.1682 10.24247 -0.000346 0.001048 0.000344 -In 1.4611 10.2452 13.1693 0.000543 -0.000102 0.001182 -In 7.30794 4.38316 1.46072 0.001162 0.000478 0.000102 -In 7.31219 1.46096 4.39539 -0.000264 -0.000744 -0.000585 -In 4.38316 7.30794 1.46072 0.000478 0.001162 0.000102 -In 4.39242 1.4594 7.31187 -0.000422 -0.000861 0.000537 -In 1.46096 7.31219 4.39539 -0.000744 -0.000264 -0.000585 -In 1.4594 4.39242 7.31187 -0.000861 -0.000422 0.000537 -In 16.11151 13.17823 13.17582 -0.001214 0.000134 0.001383 -In 13.17823 16.11151 13.17582 0.000134 -0.001214 0.001383 -In 13.18548 13.18548 16.10389 -0.002144 -0.002144 -0.000191 -In 16.09587 4.38553 4.39011 0.000178 0.00022 0.000621 -In 4.38553 16.09587 4.39011 0.00022 0.000178 0.000621 -In 4.37579 4.37579 16.10389 0.002144 0.002144 -0.000191 -In 13.17852 4.38276 1.45274 -0.001045 0.001045 0.003107 -In 13.17574 1.4654 4.39011 -0.00022 -0.000178 0.000621 -In 4.38276 13.17852 1.45274 0.001045 -0.001045 0.003107 -In 1.4654 13.17574 4.39011 -0.000178 -0.00022 0.000621 -In 4.38304 1.44977 13.17582 -0.000134 0.001214 0.001383 -In 1.44977 4.38304 13.17582 0.001214 -0.000134 0.001383 -In 16.11951 16.11951 10.24738 -0.001798 -0.001798 0.000752 -In 16.10631 10.25206 16.10247 -0.001061 -0.000832 -0.000644 -In 10.25206 16.10631 16.10247 -0.000832 -0.001061 -0.000644 -In 16.11888 7.31101 1.45083 -0.001901 0.000957 0.001257 -In 16.09339 1.46788 7.31359 0.00068 -0.00068 0.000882 -In 7.31101 16.11888 1.45083 0.000957 -0.001901 0.001257 -In 1.46788 16.09339 7.31359 -0.00068 0.00068 0.000882 -In 7.30922 1.45497 16.10247 0.000832 0.001061 -0.000644 -In 1.45497 7.30922 16.10247 0.001061 0.000832 -0.000644 -In 10.25026 1.44239 1.45083 -0.000957 0.001901 0.001257 -In 1.44239 10.25026 1.45083 0.001901 -0.000957 0.001257 -In 1.44177 1.44177 10.24738 0.001798 0.001798 0.000752 -In 16.09951 16.09951 4.3924 -3.0e-5 -3.0e-5 -0.001012 -In 16.0978 4.38553 16.09728 2.3e-5 8.4e-5 0.001306 -In 16.10118 13.17701 1.46923 -0.000329 -7.0e-5 -0.00111 -In 4.38553 16.0978 16.09728 8.4e-5 2.3e-5 0.001306 -In 13.17701 16.10118 1.46923 -7.0e-5 -0.000329 -0.00111 -In 16.09611 1.46516 13.17219 0.000644 -0.000644 0.001662 -In 13.17574 1.46347 16.09728 -8.4e-5 -2.3e-5 0.001306 -In 1.46516 16.09611 13.17219 -0.000644 0.000644 0.001662 -In 1.46347 13.17574 16.09728 -2.3e-5 -8.4e-5 0.001306 -In 4.38427 1.46009 1.46923 7.0e-5 0.000329 -0.00111 -In 1.46009 4.38427 1.46923 0.000329 7.0e-5 -0.00111 -In 1.46177 1.46177 4.3924 3.0e-5 3.0e-5 -0.001012 -In 16.10142 16.10142 16.09962 -0.000202 -0.000202 0.000982 -In 16.09927 1.462 1.46466 -0.000239 0.000239 0.000151 -In 1.462 16.09927 1.46466 0.000239 -0.000239 0.000151 -In 1.45986 1.45986 16.09962 0.000202 0.000202 0.000982 -P 9.54509 9.54509 8.2733 0.012293 0.012293 0.012474 -P 8.01618 8.01618 8.2733 -0.012293 -0.012293 0.012474 -P 11.79619 11.79619 8.83256 0.010924 0.010924 -0.008115 -P 11.74584 8.76559 11.78665 -0.001688 0.004146 -0.005745 -P 8.76559 11.74584 11.78665 0.004146 -0.001688 -0.005745 -P 11.77469 8.78061 5.78163 0.000998 -0.001331 -0.000642 -P 11.70382 5.85746 8.80441 -0.005767 0.005767 -0.008537 -P 8.78061 11.77469 5.78163 -0.001331 0.000998 -0.000642 -P 8.79569 5.81543 11.78665 -0.004146 0.001688 -0.005745 -P 5.85746 11.70382 8.80441 0.005767 -0.005767 -0.008537 -P 5.81543 8.79569 11.78665 0.001688 -0.004146 -0.005745 -P 8.78067 5.78659 5.78163 0.001331 -0.000998 -0.000642 -P 5.78659 8.78067 5.78163 -0.000998 0.001331 -0.000642 -P 5.76508 5.76508 8.83256 -0.010924 -0.010924 -0.008115 -P 14.63297 8.78957 8.78006 -0.00102 -0.000904 0.001584 -P 8.78957 14.63297 8.78006 -0.000904 -0.00102 0.001584 -P 8.78064 8.78064 14.66912 0.0 -0.0 -0.002456 -P 8.78064 8.78064 2.9173 0.0 -0.0 0.003421 -P 8.77171 2.92831 8.78006 0.000904 0.00102 0.001584 -P 2.92831 8.77171 8.78006 0.00102 0.000904 0.001584 -P 14.64794 11.71942 11.71775 0.001283 -0.000509 0.000651 -P 11.71942 14.64794 11.71775 -0.000509 0.001283 0.000651 -P 11.71818 11.71818 14.65149 -0.001555 -0.001555 -0.000195 -P 14.62877 11.70327 5.85944 0.001326 0.001104 -0.000773 -P 11.70327 14.62877 5.85944 0.001104 0.001326 -0.000773 -P 14.62959 5.85755 11.70624 0.000944 -0.001956 0.001367 -P 11.71954 5.84174 14.65933 -0.000743 0.000743 -0.003011 -P 5.85755 14.62959 11.70624 -0.001956 0.000944 0.001367 -P 5.84174 11.71954 14.65933 0.000743 -0.000743 -0.003011 -P 14.63404 5.85463 5.84699 0.001421 -0.000452 0.001466 -P 11.71177 11.71177 2.92539 0.001006 0.001006 -0.001351 -P 11.70373 2.93168 11.70624 0.001956 -0.000944 0.001367 -P 5.85463 14.63404 5.84699 -0.000452 0.001421 0.001466 -P 5.84309 5.84309 14.65149 0.001555 0.001555 -0.000195 -P 2.93168 11.70373 11.70624 -0.000944 0.001956 0.001367 -P 11.71902 5.84226 2.91099 -0.001152 0.001152 0.000723 -P 11.70665 2.92723 5.84699 0.000452 -0.001421 0.001466 -P 5.84226 11.71902 2.91099 0.001152 -0.001152 0.000723 -P 2.92723 11.70665 5.84699 -0.001421 0.000452 0.001466 -P 5.84185 2.91333 11.71775 0.000509 -0.001283 0.000651 -P 2.91333 5.84185 11.71775 -0.001283 0.000509 0.000651 -P 5.8495 5.8495 2.92539 -0.001006 -0.001006 -0.001351 -P 5.858 2.93251 5.85944 -0.001104 -0.001326 -0.000773 -P 2.93251 5.858 5.85944 -0.001326 -0.001104 -0.000773 -P 14.6797 14.6797 8.76529 -0.001485 -0.001485 0.003203 -P 14.65515 8.77692 14.65227 -0.003235 0.001772 -0.002421 -P 8.77692 14.65515 14.65227 0.001772 -0.003235 -0.002421 -P 14.67123 8.79259 2.89349 -0.002179 -0.001691 0.002282 -P 14.62914 2.93214 8.77737 -0.001223 0.001223 2.7e-5 -P 8.79259 14.67123 2.89349 -0.001691 -0.002179 0.002282 -P 8.78436 2.90612 14.65227 -0.001772 0.003235 -0.002421 -P 2.93214 14.62914 8.77737 0.001223 -0.001223 2.7e-5 -P 2.90612 8.78436 14.65227 0.003235 -0.001772 -0.002421 -P 8.76869 2.89005 2.89349 0.001691 0.002179 0.002282 -P 2.89005 8.76869 2.89349 0.002179 0.001691 0.002282 -P 2.88157 2.88157 8.76529 0.001485 0.001485 0.003203 -P 0.00331 11.70646 8.77861 -0.00037 0.000431 0.001821 -P 0.0 8.78064 11.70565 0.0 -0.0 0.000827 -P 11.70646 0.00331 8.77861 0.000431 -0.00037 0.001821 -P 8.78064 0.0 11.70565 0.0 -0.0 0.000827 -P 11.71496 8.78165 0.00609 -0.001598 -0.000246 -0.000417 -P 8.78165 11.71496 0.00609 -0.000246 -0.001598 -0.000417 -P 0.0 8.78064 5.85644 0.0 -0.0 0.000293 -P 17.55796 5.85481 8.77861 0.00037 -0.000431 0.001821 -P 8.78064 0.0 5.85644 0.0 -0.0 0.000293 -P 5.85481 17.55796 8.77861 -0.000431 0.00037 0.001821 -P 8.77962 5.84632 0.00609 0.000246 0.001598 -0.000417 -P 5.84632 8.77962 0.00609 0.001598 0.000246 -0.000417 -P 14.64255 14.64255 14.6316 -0.001056 -0.001056 0.001857 -P 14.63594 14.63594 2.93187 0.000338 0.000338 -0.00196 -P 14.63392 2.92735 14.63316 0.000404 -0.000404 0.000639 -P 2.92735 14.63392 14.63316 -0.000404 0.000404 0.000639 -P 14.63571 2.92557 2.92425 0.000115 -0.000115 0.000811 -P 2.92557 14.63571 2.92425 -0.000115 0.000115 0.000811 -P 2.91873 2.91873 14.6316 0.001056 0.001056 0.001857 -P 2.92534 2.92534 2.93187 -0.000338 -0.000338 -0.00196 -P 0.0073 14.63728 11.7043 -3.0e-6 -0.001125 0.003085 -P 0.00601 11.71129 14.63586 -0.000324 0.001042 -0.000725 -P 14.63728 0.0073 11.7043 -0.001125 -3.0e-6 0.003085 -P 14.64308 11.71622 0.00071 -0.001583 -0.000103 -0.000496 -P 11.71129 0.00601 14.63586 0.001042 -0.000324 -0.000725 -P 11.71622 14.64308 0.00071 -0.000103 -0.001583 -0.000496 -P 0.00209 14.6348 5.85088 0.000239 -0.000342 -5.0e-5 -P 14.6348 0.00209 5.85088 -0.000342 0.000239 -5.0e-5 -P 17.55527 5.84999 14.63586 0.000324 -0.001042 -0.000725 -P 14.64447 5.84956 0.00124 -0.002243 -0.000451 0.000105 -P 17.56126 11.71241 2.9311 -6.7e-5 0.000758 -0.000295 -P 5.84999 17.55527 14.63586 -0.001042 0.000324 -0.000725 -P 5.84956 14.64447 0.00124 -0.000451 -0.002243 0.000105 -P 11.71241 17.56126 2.9311 0.000758 -6.7e-5 -0.000295 -P 17.55398 2.924 11.7043 3.0e-6 0.001125 0.003085 -P 11.71171 2.91681 0.00124 0.000451 0.002243 0.000105 -P 1.0e-5 5.84887 2.9311 6.7e-5 -0.000758 -0.000295 -P 2.924 17.55398 11.7043 0.001125 3.0e-6 0.003085 -P 17.55918 2.92648 5.85088 -0.000239 0.000342 -5.0e-5 -P 2.91681 11.71171 0.00124 0.002243 0.000451 0.000105 -P 5.84887 1.0e-5 2.9311 -0.000758 6.7e-5 -0.000295 -P 2.92648 17.55918 5.85088 0.000342 -0.000239 -5.0e-5 -P 5.84506 2.9182 0.00071 0.000103 0.001583 -0.000496 -P 2.9182 5.84506 0.00071 0.001583 0.000103 -0.000496 -P 0.0 0.0 8.76622 0.0 -0.0 0.004452 -P 0.0 8.78064 17.55075 0.0 -0.0 0.000479 -P 8.78064 0.0 17.55075 0.0 -0.0 0.000479 -P 0.0 0.0 14.63181 0.0 -0.0 0.002481 -P 0.00084 14.63681 0.0009 -0.000187 0.000719 4.5e-5 -P 14.63681 0.00084 0.0009 0.000719 -0.000187 4.5e-5 -P 0.0 0.0 2.92802 0.0 -0.0 -0.00152 -P 17.56043 2.92446 0.0009 0.000187 -0.000719 4.5e-5 -P 2.92446 17.56043 0.0009 -0.000719 0.000187 4.5e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.65246519 stress="-6.82347 0.84229 0.0 0.84229 -6.82347 0.0 0.0 0.0 -6.18467" pbc="T T T" -In 10.38859 10.38859 10.43712 0.004237 0.004237 0.01017 -In 10.34793 7.21334 7.16587 -0.005921 0.005921 0.006251 -In 7.21334 10.34793 7.16587 0.005921 -0.005921 0.006251 -In 7.17269 7.17269 10.43712 -0.004237 -0.004237 0.01017 -In 13.15038 10.25838 7.33911 0.009619 -0.003645 -0.003624 -In 13.17431 7.33941 10.25018 -0.002889 -0.002405 -0.003271 -In 10.25838 13.15038 7.33911 -0.003645 0.009619 -0.003624 -In 10.24819 7.31309 13.22615 -0.00313 0.00313 -0.008833 -In 7.33941 13.17431 10.25018 -0.002405 -0.002889 -0.003271 -In 7.31309 10.24819 13.22615 0.00313 -0.00313 -0.008833 -In 10.24264 10.24264 4.38106 0.002673 0.002673 -0.000279 -In 10.22187 4.38697 10.25018 0.002405 0.002889 -0.003271 -In 4.38697 10.22187 10.25018 0.002889 0.002405 -0.003271 -In 7.31863 7.31863 4.38106 -0.002673 -0.002673 -0.000279 -In 7.30289 4.4109 7.33911 0.003645 -0.009619 -0.003624 -In 4.4109 7.30289 7.33911 -0.009619 0.003645 -0.003624 -In 13.24934 13.24934 10.25794 -0.008104 -0.008104 -0.013462 -In 13.20707 10.26089 13.21089 -0.004542 -0.009737 -0.002705 -In 10.26089 13.20707 13.21089 -0.009737 -0.004542 -0.002705 -In 13.22077 7.31376 4.32928 -0.004983 0.007284 0.008162 -In 13.16558 4.3957 7.31314 -0.000926 0.000926 0.00141 -In 7.31376 13.22077 4.32928 0.007284 -0.004983 0.008162 -In 4.3957 13.16558 7.31314 0.000926 -0.000926 0.00141 -In 7.30039 4.35421 13.21089 0.009737 0.004542 -0.002705 -In 4.35421 7.30039 13.21089 0.004542 0.009737 -0.002705 -In 10.24752 4.3405 4.32928 -0.007284 0.004983 0.008162 -In 4.3405 10.24752 4.32928 0.004983 -0.007284 0.008162 -In 4.31193 4.31193 10.25794 0.008104 0.008104 -0.013462 -In 16.09857 10.25053 10.24703 0.002433 -0.002102 0.000421 -In 10.25053 16.09857 10.24703 -0.002102 0.002433 0.000421 -In 10.25376 10.25376 16.11395 -0.002473 -0.002473 0.002447 -In 16.09243 7.3186 7.31597 0.001472 0.000469 0.001255 -In 13.17279 13.17279 4.39524 0.000779 0.000779 -0.000532 -In 13.17051 4.39077 13.17083 0.001003 -0.001003 0.001638 -In 7.3186 16.09243 7.31597 0.000469 0.001472 0.001255 -In 7.30751 7.30751 16.11395 0.002473 0.002473 0.002447 -In 4.39077 13.17051 13.17083 -0.001003 0.001003 0.001638 -In 10.24935 7.31192 1.46258 -0.001193 0.001193 0.003579 -In 7.31192 10.24935 1.46258 0.001193 -0.001193 0.003579 -In 10.24268 1.46885 7.31597 -0.000469 -0.001472 0.001255 -In 7.31075 1.4627 10.24703 0.002102 -0.002433 0.000421 -In 1.46885 10.24268 7.31597 -0.001472 -0.000469 0.001255 -In 1.4627 7.31075 10.24703 -0.002433 0.002102 0.000421 -In 4.38849 4.38849 4.39524 -0.000779 -0.000779 -0.000532 -In 16.1019 13.16878 7.31196 0.001453 0.002047 0.000395 -In 13.16878 16.1019 7.31196 0.002047 0.001453 0.000395 -In 16.10011 7.31602 13.16926 -0.000387 0.001058 0.003143 -In 13.18204 7.3182 16.10933 -0.000381 0.000397 -6.7e-5 -In 7.31602 16.10011 13.16926 0.001058 -0.000387 0.003143 -In 7.3182 13.18204 16.10933 0.000397 -0.000381 -6.7e-5 -In 16.10037 10.24907 4.39536 0.000808 0.000707 -0.000929 -In 16.09404 4.39301 10.24256 0.00044 -0.001459 -0.000203 -In 10.24907 16.10037 4.39536 0.000707 0.000808 -0.000929 -In 10.24307 4.37923 16.10933 -0.000397 0.000381 -6.7e-5 -In 4.39301 16.09404 10.24256 -0.001459 0.00044 -0.000203 -In 4.37923 10.24307 16.10933 0.000381 -0.000397 -6.7e-5 -In 13.17805 10.25318 1.4607 -1.6e-5 -0.000519 0.000318 -In 10.25318 13.17805 1.4607 -0.000519 -1.6e-5 0.000318 -In 13.16826 1.46723 10.24256 0.001459 -0.00044 -0.000203 -In 10.24525 1.46116 13.16926 -0.001058 0.000387 0.003143 -In 1.46723 13.16826 10.24256 -0.00044 0.001459 -0.000203 -In 1.46116 10.24525 13.16926 0.000387 -0.001058 0.003143 -In 7.30809 4.38323 1.4607 0.000519 1.6e-5 0.000318 -In 7.31221 1.46091 4.39536 -0.000707 -0.000808 -0.000929 -In 4.38323 7.30809 1.4607 1.6e-5 0.000519 0.000318 -In 4.39249 1.45938 7.31196 -0.002047 -0.001453 0.000395 -In 1.46091 7.31221 4.39536 -0.000808 -0.000707 -0.000929 -In 1.45938 4.39249 7.31196 -0.001453 -0.002047 0.000395 -In 16.11119 13.17828 13.1759 0.001568 -0.000272 0.001759 -In 13.17828 16.11119 13.1759 -0.000272 0.001568 0.001759 -In 13.18521 13.18521 16.10369 -0.001114 -0.001114 0.002004 -In 16.09576 4.38567 4.39015 0.001816 -0.001434 0.000696 -In 4.38567 16.09576 4.39015 -0.001434 0.001816 0.000696 -In 4.37606 4.37606 16.10369 0.001114 0.001114 0.002004 -In 13.17843 4.38285 1.45314 -0.000955 0.000955 0.001162 -In 13.1756 1.46551 4.39015 0.001434 -0.001816 0.000696 -In 4.38285 13.17843 1.45314 0.000955 -0.000955 0.001162 -In 1.46551 13.1756 4.39015 -0.001816 0.001434 0.000696 -In 4.383 1.45008 13.1759 0.000272 -0.001568 0.001759 -In 1.45008 4.383 13.1759 -0.001568 0.000272 0.001759 -In 16.11941 16.11941 10.24803 -0.00254 -0.00254 -0.006274 -In 16.10618 10.25221 16.1024 -0.000477 -0.004008 -0.000736 -In 10.25221 16.10618 16.1024 -0.004008 -0.000477 -0.000736 -In 16.11875 7.31085 1.45099 -0.002285 0.004066 0.000285 -In 16.09338 1.46789 7.31369 0.001512 -0.001512 0.000691 -In 7.31085 16.11875 1.45099 0.004066 -0.002285 0.000285 -In 1.46789 16.09338 7.31369 -0.001512 0.001512 0.000691 -In 7.30906 1.45509 16.1024 0.004008 0.000477 -0.000736 -In 1.45509 7.30906 16.1024 0.000477 0.004008 -0.000736 -In 10.25042 1.44252 1.45099 -0.004066 0.002285 0.000285 -In 1.44252 10.25042 1.45099 0.002285 -0.004066 0.000285 -In 1.44186 1.44186 10.24803 0.00254 0.00254 -0.006274 -In 16.09953 16.09953 4.39226 -0.000432 -0.000432 -0.000184 -In 16.09787 4.38546 16.09743 -0.000977 0.001215 0.000483 -In 16.10122 13.17697 1.46907 -0.001262 0.000229 -0.00051 -In 4.38546 16.09787 16.09743 0.001215 -0.000977 0.000483 -In 13.17697 16.10122 1.46907 0.000229 -0.001262 -0.00051 -In 16.09627 1.465 13.17241 -0.000763 0.000763 0.000643 -In 13.17581 1.4634 16.09743 -0.001215 0.000977 0.000483 -In 1.465 16.09627 13.17241 0.000763 -0.000763 0.000643 -In 1.4634 13.17581 16.09743 0.000977 -0.001215 0.000483 -In 4.38431 1.46005 1.46907 -0.000229 0.001262 -0.00051 -In 1.46005 4.38431 1.46907 0.001262 -0.000229 -0.00051 -In 1.46174 1.46174 4.39226 0.000432 0.000432 -0.000184 -In 16.10139 16.10139 16.0997 -0.000144 -0.000144 0.000794 -In 16.09924 1.46204 1.46465 -0.000119 0.000119 0.00046 -In 1.46204 16.09924 1.46465 0.000119 -0.000119 0.00046 -In 1.45989 1.45989 16.0997 0.000144 0.000144 0.000794 -P 9.54607 9.54607 8.27405 -0.012145 -0.012145 0.003376 -P 8.01521 8.01521 8.27405 0.012145 0.012145 0.003376 -P 11.79576 11.79576 8.83133 0.029307 0.029307 -0.005854 -P 11.74537 8.76587 11.78581 0.001666 0.006911 -0.002909 -P 8.76587 11.74537 11.78581 0.006911 0.001666 -0.002909 -P 11.7745 8.78095 5.78215 0.003864 -0.006065 -0.007491 -P 11.70343 5.85784 8.80355 -0.00641 0.00641 -0.007427 -P 8.78095 11.7745 5.78215 -0.006065 0.003864 -0.007491 -P 8.79541 5.81591 11.78581 -0.006911 -0.001666 -0.002909 -P 5.85784 11.70343 8.80355 0.00641 -0.00641 -0.007427 -P 5.81591 8.79541 11.78581 -0.001666 -0.006911 -0.002909 -P 8.78033 5.78678 5.78215 0.006065 -0.003864 -0.007491 -P 5.78678 8.78033 5.78215 -0.003864 0.006065 -0.007491 -P 5.76551 5.76551 8.83133 -0.029307 -0.029307 -0.005854 -P 14.63311 8.78952 8.78024 -0.003678 -0.001474 0.000979 -P 8.78952 14.63311 8.78024 -0.001474 -0.003678 0.000979 -P 8.78064 8.78064 14.66891 0.0 0.0 -0.002474 -P 8.78064 8.78064 2.91757 0.0 0.0 0.004316 -P 8.77175 2.92817 8.78024 0.001474 0.003678 0.000979 -P 2.92817 8.77175 8.78024 0.003678 0.001474 0.000979 -P 14.64791 11.71932 11.7178 0.00278 0.000338 0.000449 -P 11.71932 14.64791 11.7178 0.000338 0.00278 0.000449 -P 11.718 11.718 14.65149 -0.000981 -0.000981 -0.000265 -P 14.62903 11.70354 5.85936 -0.000333 -0.000835 -0.000877 -P 11.70354 14.62903 5.85936 -0.000835 -0.000333 -0.000877 -P 14.62972 5.85743 11.70641 0.000586 -0.00265 0.000458 -P 11.71946 5.84182 14.65911 -0.000651 0.000651 -0.003457 -P 5.85743 14.62972 11.70641 -0.00265 0.000586 0.000458 -P 5.84182 11.71946 14.65911 0.000651 -0.000651 -0.003457 -P 14.63409 5.85463 5.84703 0.002433 -0.000884 0.002447 -P 11.71191 11.71191 2.92528 0.000457 0.000457 -0.001362 -P 11.70385 2.93156 11.70641 0.00265 -0.000586 0.000458 -P 5.85463 14.63409 5.84703 -0.000884 0.002433 0.002447 -P 5.84328 5.84328 14.65149 0.000981 0.000981 -0.000265 -P 2.93156 11.70385 11.70641 -0.000586 0.00265 0.000458 -P 11.71891 5.84237 2.91137 -0.001097 0.001097 -0.002653 -P 11.70664 2.92718 5.84703 0.000884 -0.002433 0.002447 -P 5.84237 11.71891 2.91137 0.001097 -0.001097 -0.002653 -P 2.92718 11.70664 5.84703 -0.002433 0.000884 0.002447 -P 5.84195 2.91336 11.7178 -0.000338 -0.00278 0.000449 -P 2.91336 5.84195 11.7178 -0.00278 -0.000338 0.000449 -P 5.84937 5.84937 2.92528 -0.000457 -0.000457 -0.001362 -P 5.85773 2.93225 5.85936 0.000835 0.000333 -0.000877 -P 2.93225 5.85773 5.85936 0.000333 0.000835 -0.000877 -P 14.67945 14.67945 8.7651 -0.000406 -0.000406 0.0087 -P 14.65487 8.77689 14.65212 -0.003077 0.003954 -0.002851 -P 8.77689 14.65487 14.65212 0.003954 -0.003077 -0.002851 -P 14.67094 8.79261 2.89381 -0.001257 -0.003687 0.001193 -P 14.62913 2.93214 8.77738 -0.00234 0.00234 -0.00023 -P 8.79261 14.67094 2.89381 -0.003687 -0.001257 0.001193 -P 8.78438 2.9064 14.65212 -0.003954 0.003077 -0.002851 -P 2.93214 14.62913 8.77738 0.00234 -0.00234 -0.00023 -P 2.9064 8.78438 14.65212 0.003077 -0.003954 -0.002851 -P 8.76867 2.89033 2.89381 0.003687 0.001257 0.001193 -P 2.89033 8.76867 2.89381 0.001257 0.003687 0.001193 -P 2.88182 2.88182 8.7651 0.000406 0.000406 0.0087 -P 0.00319 11.70655 8.77874 0.000707 -0.00025 0.002013 -P 0.0 8.78064 11.70589 0.0 0.0 -0.001336 -P 11.70655 0.00319 8.77874 -0.00025 0.000707 0.002013 -P 8.78064 0.0 11.70589 0.0 0.0 -0.001336 -P 11.71481 8.78156 0.00616 -0.00153 0.000641 -0.001524 -P 8.78156 11.71481 0.00616 0.000641 -0.00153 -0.001524 -P 0.0 8.78064 5.85644 0.0 0.0 0.000598 -P 17.55808 5.85473 8.77874 -0.000707 0.00025 0.002013 -P 8.78064 0.0 5.85644 0.0 0.0 0.000598 -P 5.85473 17.55808 8.77874 0.00025 -0.000707 0.002013 -P 8.77972 5.84647 0.00616 -0.000641 0.00153 -0.001524 -P 5.84647 8.77972 0.00616 0.00153 -0.000641 -0.001524 -P 14.64248 14.64248 14.63174 -0.00134 -0.00134 0.002403 -P 14.63592 14.63592 2.93177 0.00095 0.00095 -0.002653 -P 14.63394 2.92734 14.63323 0.000697 -0.000697 0.000735 -P 2.92734 14.63394 14.63323 -0.000697 0.000697 0.000735 -P 14.63572 2.92555 2.92429 4.2e-5 -4.2e-5 0.001337 -P 2.92555 14.63572 2.92429 -4.2e-5 4.2e-5 0.001337 -P 2.9188 2.9188 14.63174 0.00134 0.00134 0.002403 -P 2.92535 2.92535 2.93177 -0.00095 -0.00095 -0.002653 -P 0.00722 14.63727 11.70444 0.00082 -0.002109 0.004619 -P 0.00599 11.7113 14.63587 -0.00043 0.001875 -0.001222 -P 14.63727 0.00722 11.70444 -0.002109 0.00082 0.004619 -P 14.64302 11.71617 0.00068 -0.002523 0.000262 -0.000384 -P 11.7113 0.00599 14.63587 0.001875 -0.00043 -0.001222 -P 11.71617 14.64302 0.00068 0.000262 -0.002523 -0.000384 -P 0.00206 14.63482 5.8509 0.000764 -0.000897 -0.000376 -P 14.63482 0.00206 5.8509 -0.000897 0.000764 -0.000376 -P 17.55529 5.84997 14.63587 0.00043 -0.001875 -0.001222 -P 14.6443 5.84957 0.0013 -0.002447 -0.000872 -0.000259 -P 5.0e-5 11.7125 2.93096 -0.000845 0.000421 0.001076 -P 5.84997 17.55529 14.63587 -0.001875 0.00043 -0.001222 -P 5.84957 14.6443 0.0013 -0.000872 -0.002447 -0.000259 -P 11.7125 5.0e-5 2.93096 0.000421 -0.000845 0.001076 -P 17.55406 2.924 11.70444 -0.00082 0.002109 0.004619 -P 11.71171 2.91698 0.0013 0.000872 0.002447 -0.000259 -P -5.0e-5 5.84877 2.93096 0.000845 -0.000421 0.001076 -P 2.924 17.55406 11.70444 0.002109 -0.00082 0.004619 -P 17.55921 2.92645 5.8509 -0.000764 0.000897 -0.000376 -P 2.91698 11.71171 0.0013 0.002447 0.000872 -0.000259 -P 5.84877 -5.0e-5 2.93096 -0.000421 0.000845 0.001076 -P 2.92645 17.55921 5.8509 0.000897 -0.000764 -0.000376 -P 5.84511 2.91825 0.00068 -0.000262 0.002523 -0.000384 -P 2.91825 5.84511 0.00068 0.002523 -0.000262 -0.000384 -P 0.0 0.0 8.76647 0.0 0.0 0.005905 -P 0.0 8.78064 17.5508 0.0 0.0 0.000532 -P 8.78064 0.0 17.5508 0.0 0.0 0.000532 -P 0.0 0.0 14.63195 0.0 0.0 0.00352 -P 0.00084 14.63687 0.0009 -0.000281 0.000699 0.000241 -P 14.63687 0.00084 0.0009 0.000699 -0.000281 0.000241 -P 0.0 0.0 2.92788 0.0 0.0 -0.001341 -P 17.56044 2.9244 0.0009 0.000281 -0.000699 0.000241 -P 2.9244 17.56044 0.0009 -0.000699 0.000281 0.000241 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.6528001 stress="-6.82249 0.84075 0.0 0.84075 -6.82249 0.0 0.0 0.0 -6.18329" pbc="T T T" -In 10.3899 10.3899 10.43664 0.00268 0.00268 0.009115 -In 10.34683 7.21445 7.16621 -0.002091 0.002091 0.003296 -In 7.21445 10.34683 7.16621 0.002091 -0.002091 0.003296 -In 7.17138 7.17138 10.43664 -0.00268 -0.00268 0.009115 -In 13.15084 10.25821 7.33882 0.008884 -0.003592 -0.003668 -In 13.17418 7.33904 10.25012 -0.00315 -0.00175 -0.003263 -In 10.25821 13.15084 7.33882 -0.003592 0.008884 -0.003668 -In 10.24804 7.31324 13.22569 -0.002954 0.002954 -0.009123 -In 7.33904 13.17418 10.25012 -0.00175 -0.00315 -0.003263 -In 7.31324 10.24804 13.22569 0.002954 -0.002954 -0.009123 -In 10.24287 10.24287 4.38111 0.002202 0.002202 -0.000735 -In 10.22223 4.38709 10.25012 0.00175 0.00315 -0.003263 -In 4.38709 10.22223 10.25012 0.00315 0.00175 -0.003263 -In 7.31841 7.31841 4.38111 -0.002202 -0.002202 -0.000735 -In 7.30306 4.41043 7.33882 0.003592 -0.008884 -0.003668 -In 4.41043 7.30306 7.33882 -0.008884 0.003592 -0.003668 -In 13.249 13.249 10.25786 -0.003018 -0.003018 -0.008728 -In 13.20678 10.26078 13.21061 -0.003417 -0.008681 -0.001895 -In 10.26078 13.20678 13.21061 -0.008681 -0.003417 -0.001895 -In 13.22053 7.31377 4.32971 -0.003054 0.005384 0.005842 -In 13.16548 4.39579 7.31307 -0.001058 0.001058 0.001829 -In 7.31377 13.22053 4.32971 0.005384 -0.003054 0.005842 -In 4.39579 13.16548 7.31307 0.001058 -0.001058 0.001829 -In 7.30049 4.3545 13.21061 0.008681 0.003417 -0.001895 -In 4.3545 7.30049 13.21061 0.003417 0.008681 -0.001895 -In 10.24751 4.34074 4.32971 -0.005384 0.003054 0.005842 -In 4.34074 10.24751 4.32971 0.003054 -0.005384 0.005842 -In 4.31228 4.31228 10.25786 0.003018 0.003018 -0.008728 -In 16.09861 10.25043 10.24706 0.00203 -0.001826 0.000683 -In 10.25043 16.09861 10.24706 -0.001826 0.00203 0.000683 -In 10.25359 10.25359 16.11393 -0.0018 -0.0018 0.002113 -In 16.0925 7.31861 7.31607 0.001362 0.00049 0.001613 -In 13.17286 13.17286 4.39519 0.000756 0.000756 -0.000809 -In 13.17057 4.39071 13.17089 0.001166 -0.001166 0.001931 -In 7.31861 16.0925 7.31607 0.00049 0.001362 0.001613 -In 7.30768 7.30768 16.11393 0.0018 0.0018 0.002113 -In 4.39071 13.17057 13.17089 -0.001166 0.001166 0.001931 -In 10.24927 7.312 1.46276 -0.001376 0.001376 0.003051 -In 7.312 10.24927 1.46276 0.001376 -0.001376 0.003051 -In 10.24267 1.46877 7.31607 -0.00049 -0.001362 0.001613 -In 7.31085 1.46266 10.24706 0.001826 -0.00203 0.000683 -In 1.46877 10.24267 7.31607 -0.001362 -0.00049 0.001613 -In 1.46266 7.31085 10.24706 -0.00203 0.001826 0.000683 -In 4.38842 4.38842 4.39519 -0.000756 -0.000756 -0.000809 -In 16.10197 13.16883 7.31201 0.000787 0.002515 0.000922 -In 13.16883 16.10197 7.31201 0.002515 0.000787 0.000922 -In 16.10007 7.31604 13.16936 -0.000505 0.001116 0.003016 -In 13.18191 7.31822 16.10929 -5.2e-5 0.000422 -0.000487 -In 7.31604 16.10007 13.16936 0.001116 -0.000505 0.003016 -In 7.31822 13.18191 16.10929 0.000422 -5.2e-5 -0.000487 -In 16.10042 10.24909 4.3953 0.000525 0.000495 -0.001159 -In 16.09407 4.39292 10.2426 0.000508 -0.001576 -7.8e-5 -In 10.24909 16.10042 4.3953 0.000495 0.000525 -0.001159 -In 10.24306 4.37937 16.10929 -0.000422 5.2e-5 -0.000487 -In 4.39292 16.09407 10.2426 -0.001576 0.000508 -7.8e-5 -In 4.37937 10.24306 16.10929 5.2e-5 -0.000422 -0.000487 -In 13.17801 10.25308 1.4607 0.000296 -0.000506 0.000248 -In 10.25308 13.17801 1.4607 -0.000506 0.000296 0.000248 -In 13.16835 1.46721 10.2426 0.001576 -0.000508 -7.8e-5 -In 10.24524 1.46121 13.16936 -0.001116 0.000505 0.003016 -In 1.46721 13.16835 10.2426 -0.000508 0.001576 -7.8e-5 -In 1.46121 10.24524 13.16936 0.000505 -0.001116 0.003016 -In 7.30819 4.38326 1.4607 0.000506 -0.000296 0.000248 -In 7.31219 1.46085 4.3953 -0.000495 -0.000525 -0.001159 -In 4.38326 7.30819 1.4607 -0.000296 0.000506 0.000248 -In 4.39245 1.45931 7.31201 -0.002515 -0.000787 0.000922 -In 1.46085 7.31219 4.3953 -0.000525 -0.000495 -0.001159 -In 1.45931 4.39245 7.31201 -0.000787 -0.002515 0.000922 -In 16.1111 13.17829 13.17601 0.001478 -0.000218 0.001657 -In 13.17829 16.1111 13.17601 -0.000218 0.001478 0.001657 -In 13.18504 13.18504 16.10367 -0.00089 -0.00089 0.001847 -In 16.09578 4.38569 4.39019 0.0018 -0.001426 0.000365 -In 4.38569 16.09578 4.39019 -0.001426 0.0018 0.000365 -In 4.37624 4.37624 16.10367 0.00089 0.00089 0.001847 -In 13.17834 4.38293 1.45339 -0.000695 0.000695 0.000529 -In 13.17559 1.4655 4.39019 0.001426 -0.0018 0.000365 -In 4.38293 13.17834 1.45339 0.000695 -0.000695 0.000529 -In 1.4655 13.17559 4.39019 -0.0018 0.001426 0.000365 -In 4.38298 1.45018 13.17601 0.000218 -0.001478 0.001657 -In 1.45018 4.38298 13.17601 -0.001478 0.000218 0.001657 -In 16.11927 16.11927 10.24811 -0.00223 -0.00223 -0.004934 -In 16.1061 10.25213 16.10234 -0.000381 -0.003417 -0.000828 -In 10.25213 16.1061 16.10234 -0.003417 -0.000381 -0.000828 -In 16.1186 7.31093 1.45107 -0.002081 0.003231 -0.000102 -In 16.09344 1.46784 7.31377 0.001389 -0.001389 0.000979 -In 7.31093 16.1186 1.45107 0.003231 -0.002081 -0.000102 -In 1.46784 16.09344 7.31377 -0.001389 0.001389 0.000979 -In 7.30915 1.45518 16.10234 0.003417 0.000381 -0.000828 -In 1.45518 7.30915 16.10234 0.000381 0.003417 -0.000828 -In 10.25034 1.44267 1.45107 -0.003231 0.002081 -0.000102 -In 1.44267 10.25034 1.45107 0.002081 -0.003231 -0.000102 -In 1.44201 1.44201 10.24811 0.00223 0.00223 -0.004934 -In 16.09953 16.09953 4.39218 -0.000408 -0.000408 6.9e-5 -In 16.09787 4.38547 16.09753 -0.001124 0.0013 0.00029 -In 16.10119 13.17696 1.46898 -0.001244 -6.3e-5 -0.000493 -In 4.38547 16.09787 16.09753 0.0013 -0.001124 0.00029 -In 13.17696 16.10119 1.46898 -6.3e-5 -0.001244 -0.000493 -In 16.09632 1.46495 13.17254 -0.000871 0.000871 0.000568 -In 13.1758 1.46341 16.09753 -0.0013 0.001124 0.00029 -In 1.46495 16.09632 13.17254 0.000871 -0.000871 0.000568 -In 1.46341 13.1758 16.09753 0.001124 -0.0013 0.00029 -In 4.38432 1.46008 1.46898 6.3e-5 0.001244 -0.000493 -In 1.46008 4.38432 1.46898 0.001244 6.3e-5 -0.000493 -In 1.46174 1.46174 4.39218 0.000408 0.000408 6.9e-5 -In 16.10137 16.10137 16.09977 -0.000319 -0.000319 0.000389 -In 16.09922 1.46206 1.46465 -0.000192 0.000192 0.000432 -In 1.46206 16.09922 1.46465 0.000192 -0.000192 0.000432 -In 1.45991 1.45991 16.09977 0.000319 0.000319 0.000389 -P 9.54608 9.54608 8.27455 -0.010494 -0.010494 0.005064 -P 8.0152 8.0152 8.27455 0.010494 0.010494 0.005064 -P 11.7967 11.7967 8.83049 0.02308 0.02308 -0.008737 -P 11.7452 8.76628 11.78528 0.002636 0.003638 -0.002111 -P 8.76628 11.7452 11.78528 0.003638 0.002636 -0.002111 -P 11.77455 8.78088 5.78212 0.001662 -0.003868 -0.005518 -P 11.70299 5.85829 8.80283 -0.00535 0.00535 -0.004587 -P 8.78088 11.77455 5.78212 -0.003868 0.001662 -0.005518 -P 8.795 5.81608 11.78528 -0.003638 -0.002636 -0.002111 -P 5.85829 11.70299 8.80283 0.00535 -0.00535 -0.004587 -P 5.81608 8.795 11.78528 -0.002636 -0.003638 -0.002111 -P 8.7804 5.78672 5.78212 0.003868 -0.001662 -0.005518 -P 5.78672 8.7804 5.78212 -0.001662 0.003868 -0.005518 -P 5.76458 5.76458 8.83049 -0.02308 -0.02308 -0.008737 -P 14.63303 8.78944 8.78037 -0.002882 -0.002028 0.000992 -P 8.78944 14.63303 8.78037 -0.002028 -0.002882 0.000992 -P 8.78064 8.78064 14.66871 -0.0 0.0 -0.002625 -P 8.78064 8.78064 2.91788 -0.0 0.0 0.00462 -P 8.77183 2.92824 8.78037 0.002028 0.002882 0.000992 -P 2.92824 8.77183 8.78037 0.002882 0.002028 0.000992 -P 14.64801 11.71929 11.71785 0.001312 0.000336 -8.8e-5 -P 11.71929 14.64801 11.71785 0.000336 0.001312 -8.8e-5 -P 11.71787 11.71787 14.65147 -0.001176 -0.001176 -0.00087 -P 14.62914 11.70364 5.85929 0.000405 -0.000715 -0.001468 -P 11.70364 14.62914 5.85929 -0.000715 0.000405 -0.001468 -P 14.6298 5.85727 11.70652 -0.000221 -0.001511 -0.000345 -P 11.71939 5.84189 14.65886 -0.001515 0.001515 -0.003974 -P 5.85727 14.6298 11.70652 -0.001511 -0.000221 -0.000345 -P 5.84189 11.71939 14.65886 0.001515 -0.001515 -0.003974 -P 14.63421 5.8546 5.84714 0.001947 -0.000469 0.002041 -P 11.712 11.712 2.92517 0.000434 0.000434 -0.0011 -P 11.70401 2.93148 11.70652 0.001511 0.000221 -0.000345 -P 5.8546 14.63421 5.84714 -0.000469 0.001947 0.002041 -P 5.84341 5.84341 14.65147 0.001176 0.001176 -0.00087 -P 2.93148 11.70401 11.70652 0.000221 0.001511 -0.000345 -P 11.71881 5.84247 2.91145 -0.000837 0.000837 -0.001396 -P 11.70667 2.92706 5.84714 0.000469 -0.001947 0.002041 -P 5.84247 11.71881 2.91145 0.000837 -0.000837 -0.001396 -P 2.92706 11.70667 5.84714 -0.001947 0.000469 0.002041 -P 5.84199 2.91327 11.71785 -0.000336 -0.001312 -8.8e-5 -P 2.91327 5.84199 11.71785 -0.001312 -0.000336 -8.8e-5 -P 5.84928 5.84928 2.92517 -0.000434 -0.000434 -0.0011 -P 5.85764 2.93213 5.85929 0.000715 -0.000405 -0.001468 -P 2.93213 5.85764 5.85929 -0.000405 0.000715 -0.001468 -P 14.67932 14.67932 8.76535 -0.000101 -0.000101 0.007139 -P 14.65461 8.77703 14.65193 -0.002281 0.002837 -0.00179 -P 8.77703 14.65461 14.65193 0.002837 -0.002281 -0.00179 -P 14.67075 8.79247 2.89402 -0.001083 -0.002968 0.001209 -P 14.62904 2.93224 8.77737 -0.001945 0.001945 -0.000361 -P 8.79247 14.67075 2.89402 -0.002968 -0.001083 0.001209 -P 8.78424 2.90667 14.65193 -0.002837 0.002281 -0.00179 -P 2.93224 14.62904 8.77737 0.001945 -0.001945 -0.000361 -P 2.90667 8.78424 14.65193 0.002281 -0.002837 -0.00179 -P 8.7688 2.89052 2.89402 0.002968 0.001083 0.001209 -P 2.89052 8.7688 2.89402 0.001083 0.002968 0.001209 -P 2.88196 2.88196 8.76535 0.000101 0.000101 0.007139 -P 0.00316 11.70658 8.77888 0.000854 -0.000462 0.001437 -P 0.0 8.78064 11.70596 -0.0 0.0 -0.000994 -P 11.70658 0.00316 8.77888 -0.000462 0.000854 0.001437 -P 8.78064 0.0 11.70596 -0.0 0.0 -0.000994 -P 11.71467 8.78153 0.00614 -0.001266 0.000413 -0.000973 -P 8.78153 11.71467 0.00614 0.000413 -0.001266 -0.000973 -P 0.0 8.78064 5.85646 -0.0 0.0 0.000536 -P 17.55811 5.8547 8.77888 -0.000854 0.000462 0.001437 -P 8.78064 0.0 5.85646 -0.0 0.0 0.000536 -P 5.8547 17.55811 8.77888 0.000462 -0.000854 0.001437 -P 8.77974 5.8466 0.00614 -0.000413 0.001266 -0.000973 -P 5.8466 8.77974 0.00614 0.001266 -0.000413 -0.000973 -P 14.64239 14.64239 14.6319 -0.001149 -0.001149 0.002339 -P 14.63595 14.63595 2.93161 0.00089 0.00089 -0.001877 -P 14.63397 2.9273 14.63329 0.000596 -0.000596 0.001216 -P 2.9273 14.63397 14.63329 -0.000596 0.000596 0.001216 -P 14.63573 2.92554 2.92436 -7.9e-5 7.9e-5 0.001312 -P 2.92554 14.63573 2.92436 7.9e-5 -7.9e-5 0.001312 -P 2.91888 2.91888 14.6319 0.001149 0.001149 0.002339 -P 2.92533 2.92533 2.93161 -0.00089 -0.00089 -0.001877 -P 0.00721 14.63719 11.70468 0.000511 -0.001076 0.003384 -P 0.00596 11.71138 14.63582 -0.000253 0.000886 -8.4e-5 -P 14.63719 0.00721 11.70468 -0.001076 0.000511 0.003384 -P 14.6429 11.71616 0.00065 -0.00172 -0.000459 -0.000243 -P 11.71138 0.00596 14.63582 0.000886 -0.000253 -8.4e-5 -P 11.71616 14.6429 0.00065 -0.000459 -0.00172 -0.000243 -P 0.00208 14.6348 5.8509 0.000495 -8.5e-5 -0.000133 -P 14.6348 0.00208 5.8509 -8.5e-5 0.000495 -0.000133 -P 17.55531 5.84989 14.63582 0.000253 -0.000886 -8.4e-5 -P 14.64411 5.84953 0.00132 -0.00173 -0.000262 -0.000103 -P 4.0e-5 11.71256 2.93094 -0.000452 -6.3e-5 0.000533 -P 5.84989 17.55531 14.63582 -0.000886 0.000253 -8.4e-5 -P 5.84953 14.64411 0.00132 -0.000262 -0.00173 -0.000103 -P 11.71256 4.0e-5 2.93094 -6.3e-5 -0.000452 0.000533 -P 17.55406 2.92408 11.70468 -0.000511 0.001076 0.003384 -P 11.71174 2.91716 0.00132 0.000262 0.00173 -0.000103 -P -4.0e-5 5.84871 2.93094 0.000452 6.3e-5 0.000533 -P 2.92408 17.55406 11.70468 0.001076 -0.000511 0.003384 -P 17.5592 2.92647 5.8509 -0.000495 8.5e-5 -0.000133 -P 2.91716 11.71174 0.00132 0.00173 0.000262 -0.000103 -P 5.84871 -4.0e-5 2.93094 6.3e-5 0.000452 0.000533 -P 2.92647 17.5592 5.8509 8.5e-5 -0.000495 -0.000133 -P 5.84512 2.91838 0.00065 0.000459 0.00172 -0.000243 -P 2.91838 5.84512 0.00065 0.00172 0.000459 -0.000243 -P 0.0 0.0 8.76682 -0.0 0.0 0.004573 -P 0.0 8.78064 17.55085 -0.0 0.0 0.000372 -P 8.78064 0.0 17.55085 -0.0 0.0 0.000372 -P 0.0 0.0 14.63216 -0.0 0.0 0.002804 -P 0.00082 14.63693 0.00092 -1.4e-5 0.000112 0.000402 -P 14.63693 0.00082 0.00092 0.000112 -1.4e-5 0.000402 -P 0.0 0.0 2.92777 -0.0 0.0 -0.000401 -P 17.56045 2.92435 0.00092 1.4e-5 -0.000112 0.000402 -P 2.92435 17.56045 0.00092 -0.000112 1.4e-5 0.000402 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64629179 stress="-6.88436 0.87749 0.42193 0.87749 -6.88436 0.42193 0.42193 0.42193 -6.2574" pbc="T T T" -In 10.42948 10.42948 10.4642 0.046442 0.046442 0.036954 -In 10.32298 7.16994 7.14324 -0.015756 0.046912 0.012408 -In 7.16994 10.32298 7.14324 0.046912 -0.015756 0.012408 -In 7.22365 7.22365 10.3786 -0.034902 -0.034902 0.012794 -In 13.15353 10.27375 7.35071 -0.008946 -0.000645 -0.007737 -In 13.17798 7.35563 10.23578 -0.000269 -0.008544 0.009498 -In 10.27375 13.15353 7.35071 -0.000645 -0.008946 -0.007737 -In 10.26043 7.32793 13.21373 -0.000943 -0.002736 -0.002419 -In 7.35563 13.17798 10.23578 -0.008544 -0.000269 0.009498 -In 7.32793 10.26043 13.21373 -0.002736 -0.000943 -0.002419 -In 10.24694 10.24694 4.38976 0.003184 0.003184 0.000309 -In 10.23777 4.39243 10.23992 0.004568 0.001159 0.006785 -In 4.39243 10.23777 10.23992 0.001159 0.004568 0.006785 -In 7.31895 7.31895 4.35641 0.000599 0.000599 0.005016 -In 7.31107 4.40325 7.31615 0.00011 0.002845 0.000669 -In 4.40325 7.31107 7.31615 0.002845 0.00011 0.000669 -In 13.29287 13.29287 10.26651 0.008814 0.008814 0.025151 -In 13.2277 10.27596 13.21386 -0.001064 0.012612 -0.005833 -In 10.27596 13.2277 13.21386 0.012612 -0.001064 -0.005833 -In 13.21383 7.33197 4.34225 0.002843 -0.011347 -0.004663 -In 13.17971 4.40342 7.30601 -0.005206 0.002414 -0.002164 -In 7.33197 13.21383 4.34225 -0.011347 0.002843 -0.004663 -In 4.40342 13.17971 7.30601 0.002414 -0.005206 -0.002164 -In 7.32134 4.38032 13.19013 -0.010228 0.001522 -0.005075 -In 4.38032 7.32134 13.19013 0.001522 -0.010228 -0.005075 -In 10.26132 4.32968 4.30578 0.018995 -0.003145 -0.007896 -In 4.32968 10.26132 4.30578 -0.003145 0.018995 -0.007896 -In 4.34989 4.34989 10.23629 -0.003771 -0.003771 0.022017 -In 16.11069 10.26516 10.24454 -0.002724 -0.001619 0.001153 -In 10.26516 16.11069 10.24454 -0.001619 -0.002724 0.001153 -In 10.26451 10.26451 16.10861 -0.000321 -0.000321 -0.005443 -In 16.10194 7.33067 7.3098 -0.000677 -0.003464 0.001832 -In 13.1815 13.1815 4.39248 -0.00033 -0.00033 -0.002926 -In 13.18167 4.40406 13.16267 -0.000348 -0.001616 -0.000712 -In 7.33067 16.10194 7.3098 -0.003464 -0.000677 0.001832 -In 7.32103 7.32103 16.10598 -0.000353 -0.000353 -0.002761 -In 4.40406 13.18167 13.16267 -0.001616 -0.000348 -0.000712 -In 10.25877 7.32176 1.45855 -0.000163 -0.000157 -0.001795 -In 7.32176 10.25877 1.45855 -0.000157 -0.000163 -0.001795 -In 10.2547 1.4751 7.30788 0.000757 -0.000898 0.001959 -In 7.32415 1.47286 10.23868 -0.00039 0.001299 0.00143 -In 1.4751 10.2547 7.30788 -0.000898 0.000757 0.001959 -In 1.47286 7.32415 10.23868 0.001299 -0.00039 0.00143 -In 4.39426 4.39426 4.38107 0.001183 0.001183 0.000551 -In 16.11016 13.17934 7.30572 -0.000747 -0.00328 0.001096 -In 13.17934 16.11016 7.30572 -0.00328 -0.000747 0.001096 -In 16.10805 7.32763 13.15864 -0.002745 -0.001774 -0.000707 -In 13.19094 7.33106 16.10158 -0.003209 7.4e-5 -0.002052 -In 7.32763 16.10805 13.15864 -0.001774 -0.002745 -0.000707 -In 7.33106 13.19094 16.10158 7.4e-5 -0.003209 -0.002052 -In 16.10644 10.26138 4.38921 0.000761 -0.001159 -0.000157 -In 16.10437 4.40608 10.23568 -0.001086 -0.002708 0.003821 -In 10.26138 16.10644 4.38921 -0.001159 0.000761 -0.000157 -In 10.25576 4.3921 16.10138 -0.000713 0.001748 -0.000936 -In 4.40608 16.10437 10.23568 -0.002708 -0.001086 0.003821 -In 4.3921 10.25576 16.10138 0.001748 -0.000713 -0.000936 -In 13.18464 10.2626 1.46041 -0.001187 -0.000623 -0.000515 -In 10.2626 13.18464 1.46041 -0.000623 -0.001187 -0.000515 -In 13.1826 1.47687 10.23687 -0.001944 -0.001226 0.003506 -In 10.25682 1.47273 13.1651 4.6e-5 -0.000604 -0.000937 -In 1.47687 13.1826 10.23687 -0.001226 -0.001944 0.003506 -In 1.47273 10.25682 13.1651 -0.000604 4.6e-5 -0.000937 -In 7.31835 4.38884 1.44511 0.000597 0.001567 0.001491 -In 7.32279 1.46442 4.3838 0.000693 0.000253 0.001237 -In 4.38884 7.31835 1.44511 0.001567 0.000597 0.001491 -In 4.39927 1.46529 7.30444 0.001517 -0.00014 0.004011 -In 1.46442 7.32279 4.3838 0.000253 0.000693 0.001237 -In 1.46529 4.39927 7.30444 -0.00014 0.001517 0.004011 -In 16.13161 13.19449 13.17908 -0.003691 0.002622 -0.00198 -In 13.19449 16.13161 13.17908 0.002622 -0.003691 -0.00198 -In 13.19713 13.19713 16.10348 -0.00248 -0.00248 -0.005226 -In 16.10498 4.397 4.38296 -0.002733 0.001761 -0.000303 -In 4.397 16.10498 4.38296 0.001761 -0.002733 -0.000303 -In 4.39113 4.39113 16.08896 0.001689 0.001689 -0.002341 -In 13.19008 4.39766 1.44728 -0.002053 -0.002908 0.003385 -In 13.18898 1.47287 4.38214 -0.005645 0.001802 -0.000453 -In 4.39766 13.19008 1.44728 -0.002908 -0.002053 0.003385 -In 1.47287 13.18898 4.38214 0.001802 -0.005645 -0.000453 -In 4.40087 1.46882 13.16378 -0.002237 0.003093 -0.000977 -In 1.46882 4.40087 13.16378 0.003093 -0.002237 -0.000977 -In 16.14676 16.14676 10.24482 0.000438 0.000438 0.013761 -In 16.11779 10.26419 16.09949 -0.001772 0.006801 -0.000724 -In 10.26419 16.11779 16.09949 0.006801 -0.001772 -0.000724 -In 16.12213 7.32455 1.44696 -0.000645 -0.005374 0.001221 -In 16.10489 1.47631 7.30697 -0.001841 -9.6e-5 0.002715 -In 7.32455 16.12213 1.44696 -0.005374 -0.000645 0.001221 -In 1.47631 16.10489 7.30697 -9.6e-5 -0.001841 0.002715 -In 7.32403 1.46724 16.08747 -0.005017 0.00062 0.000226 -In 1.46724 7.32403 16.08747 0.00062 -0.005017 0.000226 -In 10.26226 1.44672 1.43735 0.008095 -0.001019 0.000824 -In 1.44672 10.26226 1.43735 -0.001019 0.008095 0.000824 -In 1.46875 1.46875 10.23971 -0.000862 -0.000862 0.012588 -In 16.10928 16.10928 4.3846 -0.000404 -0.000404 -0.000968 -In 16.11123 4.40163 16.08818 -9.0e-5 -0.003735 0.002494 -In 16.11088 13.18854 1.4634 0.001345 -0.001929 -0.002383 -In 4.40163 16.11123 16.08818 -0.003735 -9.0e-5 0.002494 -In 13.18854 16.11088 1.4634 -0.001929 0.001345 -0.002383 -In 16.11326 1.48346 13.16724 -5.1e-5 -0.005719 0.000612 -In 13.18964 1.48071 16.09341 0.000966 -0.003436 0.000923 -In 1.48346 16.11326 13.16724 -0.005719 -5.1e-5 0.000612 -In 1.48071 13.18964 16.09341 -0.003436 0.000966 0.000923 -In 4.3969 1.47023 1.45688 -0.00088 -0.002038 -0.000679 -In 1.47023 4.3969 1.45688 -0.002038 -0.00088 -0.000679 -In 1.47134 1.47134 4.38293 -0.000703 -0.000703 0.000406 -In 16.11575 16.11575 16.09586 -0.000909 -0.000909 -0.000826 -In 16.11082 1.47472 1.45717 -0.001019 -0.000897 4.4e-5 -In 1.47472 16.11082 1.45717 -0.000897 -0.001019 4.4e-5 -In 1.47463 1.47463 16.09065 -0.0007 -0.0007 0.000436 -P 9.67641 9.67641 8.26169 -0.077655 -0.077655 -0.029754 -P 8.14747 8.14747 8.26373 0.050322 0.050322 -0.026452 -P 11.84675 11.84675 8.85079 -0.029027 -0.029027 -0.027384 -P 11.77095 8.78119 11.79173 -0.011055 0.00802 -0.016185 -P 8.78119 11.77095 11.79173 0.00802 -0.011055 -0.016185 -P 11.75914 8.78203 5.81023 -0.006096 0.006844 0.01245 -P 11.71164 5.86404 8.79117 0.002491 0.000794 -0.006253 -P 8.78203 11.75914 5.81023 0.006844 -0.006096 0.01245 -P 8.81076 5.8426 11.75596 -0.004974 0.007808 -0.008011 -P 5.86404 11.71164 8.79117 0.000794 0.002491 -0.006253 -P 5.8426 8.81076 11.75596 0.007808 -0.004974 -0.008011 -P 8.77362 5.76171 5.73705 -0.013292 0.015466 0.016155 -P 5.76171 8.77362 5.73705 0.015466 -0.013292 0.016155 -P 5.80214 5.80214 8.80033 0.014514 0.014514 -0.019485 -P 14.64595 8.80284 8.77648 0.003091 -0.000611 0.001842 -P 8.80284 14.64595 8.77648 -0.000611 0.003091 0.001842 -P 8.79289 8.79289 14.65903 0.001453 0.001453 0.000814 -P 8.7901 8.7901 2.91402 0.000544 0.000544 -0.000359 -P 8.78374 2.93702 8.76945 0.0007 -0.000639 -0.000516 -P 2.93702 8.78374 8.76945 -0.000639 0.0007 -0.000516 -P 14.6694 11.73729 11.72137 -0.004228 -0.000331 -0.003997 -P 11.73729 14.6694 11.72137 -0.000331 -0.004228 -0.003997 -P 11.73096 11.73096 14.64931 -0.001037 -0.001037 -0.000913 -P 14.63397 11.70999 5.85739 0.003821 0.00483 0.000674 -P 11.70999 14.63397 5.85739 0.00483 0.003821 0.000674 -P 14.63503 5.87133 11.69392 0.003053 0.000266 -5.3e-5 -P 11.72885 5.85525 14.64897 0.001804 -0.000556 0.001255 -P 5.87133 14.63503 11.69392 0.000266 0.003053 -5.3e-5 -P 5.85525 11.72885 14.64897 -0.000556 0.001804 0.001255 -P 14.64407 5.86611 5.84103 -0.000584 0.001894 -0.000453 -P 11.71625 11.71625 2.92916 0.001416 0.001416 -0.000271 -P 11.71636 2.93988 11.70061 0.001661 0.000844 -0.000669 -P 5.86611 14.64407 5.84103 0.001894 -0.000584 -0.000453 -P 5.85981 5.85981 14.63747 -1.0e-5 -1.0e-5 0.000613 -P 2.93988 11.71636 11.70061 0.000844 0.001661 -0.000669 -P 11.72926 5.8536 2.9075 -0.002445 0.000935 0.005008 -P 11.71957 2.93345 5.83988 -0.001295 0.00288 -0.002049 -P 5.8536 11.72926 2.9075 0.000935 -0.002445 0.005008 -P 2.93345 11.71957 5.83988 0.00288 -0.001295 -0.002049 -P 5.85966 2.93386 11.70386 0.000184 0.00295 -0.001168 -P 2.93386 5.85966 11.70386 0.00295 0.000184 -0.001168 -P 5.85127 5.85127 2.90409 -0.002043 -0.002043 -0.00151 -P 5.86013 2.93205 5.8436 4.8e-5 0.001269 -0.001578 -P 2.93205 5.86013 5.8436 0.001269 4.8e-5 -0.001578 -P 14.71142 14.71142 8.75976 -0.006507 -0.006507 -0.006033 -P 14.67076 8.78823 14.64968 -0.001966 -0.004428 -0.000918 -P 8.78823 14.67076 14.64968 -0.004428 -0.001966 -0.000918 -P 14.67207 8.79967 2.89658 -0.004301 0.001385 0.004962 -P 14.64189 2.94134 8.7711 0.002241 0.001517 -0.001083 -P 8.79967 14.67207 2.89658 0.001385 -0.004301 0.004962 -P 8.79538 2.92626 14.63845 0.002712 0.000749 0.000124 -P 2.94134 14.64189 8.7711 0.001517 0.002241 -0.001083 -P 2.92626 8.79538 14.63845 0.000749 0.002712 0.000124 -P 8.77594 2.889 2.87479 -0.004417 0.006533 0.004683 -P 2.889 8.77594 2.87479 0.006533 -0.004417 0.004683 -P 2.90938 2.90938 8.75868 0.003422 0.003422 -0.006232 -P 0.01328 11.71952 8.7735 0.000787 0.000618 -0.002486 -P 0.0119 8.79282 11.7001 0.000546 0.000339 -0.000528 -P 11.71952 0.01328 8.7735 0.000618 0.000787 -0.002486 -P 8.79282 0.0119 11.7001 0.000339 0.000546 -0.000528 -P 11.72394 8.79197 0.00126 -0.000234 -0.001583 0.000981 -P 8.79197 11.72394 0.00126 -0.001583 -0.000234 0.000981 -P 0.00783 8.79191 5.84826 0.002245 0.001438 -0.0007 -P 0.00724 5.86646 8.77166 0.001553 0.000644 -0.002628 -P 8.79191 0.00783 5.84826 0.001438 0.002245 -0.0007 -P 5.86646 0.00724 8.77166 0.000644 0.001553 -0.002628 -P 8.79089 5.85804 17.5594 0.001625 0.001027 0.001631 -P 5.85804 8.79089 17.5594 0.001027 0.001625 0.001631 -P 14.65545 14.65545 14.6319 -4.1e-5 -4.1e-5 -0.000762 -P 14.64461 14.64461 2.92669 -0.000791 -0.000791 0.001962 -P 14.64666 2.94284 14.62613 -0.00021 0.000667 0.000384 -P 2.94284 14.64666 14.62613 0.000667 -0.00021 0.000384 -P 14.64575 2.93665 2.91698 0.001896 0.000368 -0.000387 -P 2.93665 14.64575 2.91698 0.000368 0.001896 -0.000387 -P 2.933 2.933 14.62052 0.000668 0.000668 -8.2e-5 -P 2.93251 2.93251 2.9175 0.001093 0.001093 0.001003 -P 0.02336 14.65377 11.70288 -0.000756 0.001352 -0.002778 -P 0.02229 11.72318 14.63612 -0.001222 -0.001983 0.000918 -P 14.65377 0.02336 11.70288 0.001352 -0.000756 -0.002778 -P 14.65147 11.7248 17.56074 0.002088 -0.000864 -0.0006 -P 11.72318 0.02229 14.63612 -0.001983 -0.001222 0.000918 -P 11.7248 14.65147 17.56074 -0.000864 0.002088 -0.0006 -P 0.01054 14.64541 5.8446 0.000453 0.002633 -0.000206 -P 14.64541 0.01054 5.8446 0.002633 0.000453 -0.000206 -P 0.00657 5.86326 14.62238 0.001963 0.002002 0.001521 -P 14.65371 5.8621 17.55363 0.00216 0.001411 0.000293 -P 0.00846 11.7228 2.92436 0.000948 -0.001087 -0.002258 -P 5.86326 0.00657 14.62238 0.002002 0.001963 0.001521 -P 5.8621 14.65371 17.55363 0.001411 0.00216 0.000293 -P 11.7228 0.00846 2.92436 -0.001087 0.000948 -0.002258 -P 0.00884 2.94118 11.69688 0.000901 0.000625 -0.0034 -P 11.72273 2.93102 17.5573 -0.000532 0.000225 0.001056 -P 0.00674 5.85806 2.92002 0.000985 0.000467 -0.00208 -P 2.94118 0.00884 11.69688 0.000625 0.000901 -0.0034 -P 0.00615 2.93479 5.84208 0.001576 -0.000414 -0.000705 -P 2.93102 11.72273 17.5573 0.000225 -0.000532 0.001056 -P 5.85806 0.00674 2.92002 0.000467 0.000985 -0.00208 -P 2.93479 0.00615 5.84208 -0.000414 0.001576 -0.000705 -P 5.85553 2.92725 17.54586 0.001204 1.0e-5 0.000651 -P 2.92725 5.85553 17.54586 1.0e-5 0.001204 0.000651 -P 0.02499 0.02499 8.76222 -0.0004 -0.0004 -0.00597 -P 0.00808 8.78819 17.54214 0.000971 -0.000256 0.001242 -P 8.78819 0.00808 17.54214 -0.000256 0.000971 0.001242 -P 0.01386 0.01386 14.62611 0.000224 0.000224 -0.00066 -P 0.013 14.64771 17.55681 0.000556 0.00015 0.000194 -P 14.64771 0.013 17.55681 0.00015 0.000556 0.000194 -P 0.00974 0.00974 2.91947 5.8e-5 5.8e-5 -0.000337 -P 0.00956 2.93618 17.55202 0.001111 0.001668 -0.000419 -P 2.93618 0.00956 17.55202 0.001668 0.001111 -0.000419 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64733004 stress="-6.7757 0.87732 0.42438 0.87732 -6.7757 0.42438 0.42438 0.42438 -6.22873" pbc="T T T" -In 10.43172 10.43172 10.46598 0.027319 0.027319 -0.019278 -In 10.32222 7.1722 7.14384 -0.002813 0.02228 0.003009 -In 7.1722 10.32222 7.14384 0.02228 -0.002813 0.003009 -In 7.22197 7.22197 10.37922 -0.020048 -0.020048 -0.016312 -In 13.1531 10.27372 7.35034 -0.001514 -0.002926 -0.00646 -In 13.17796 7.35521 10.23624 0.000497 -0.00549 0.003904 -In 10.27372 13.1531 7.35034 -0.002926 -0.001514 -0.00646 -In 10.26039 7.3278 13.21361 -0.000743 -0.000528 -0.002222 -In 7.35521 13.17796 10.23624 -0.00549 0.000497 0.003904 -In 7.3278 10.26039 13.21361 -0.000528 -0.000743 -0.002222 -In 10.2471 10.2471 4.38977 0.002229 0.002229 0.000381 -In 10.23799 4.39249 10.24025 0.002978 0.001728 0.002138 -In 4.39249 10.23799 10.24025 0.001728 0.002978 0.002138 -In 7.31898 7.31898 4.35665 -0.000401 -0.000401 0.002366 -In 7.31107 4.40338 7.31618 0.001482 -0.000127 -0.000756 -In 4.40338 7.31107 7.31618 -0.000127 0.001482 -0.000756 -In 13.29329 13.29329 10.26772 -0.005026 -0.005026 0.002048 -In 13.22765 10.27657 13.21358 -0.001141 0.00423 -0.003992 -In 10.27657 13.22765 13.21358 0.00423 -0.001141 -0.003992 -In 13.21397 7.33142 4.34203 -0.001377 -0.003903 0.001296 -In 13.17946 4.40354 7.3059 -0.00264 0.001529 -0.0026 -In 7.33142 13.21397 4.34203 -0.003903 -0.001377 0.001296 -In 4.40354 13.17946 7.3059 0.001529 -0.00264 -0.0026 -In 7.32085 4.3804 13.18989 -0.004005 0.001233 -0.002682 -In 4.3804 7.32085 13.18989 0.001233 -0.004005 -0.002682 -In 10.26223 4.32953 4.3054 0.004675 0.003955 0.001419 -In 4.32953 10.26223 4.3054 0.003955 0.004675 0.001419 -In 4.34971 4.34971 10.23735 0.00267 0.00267 0.005584 -In 16.11056 10.26508 10.24459 -0.000783 -0.001619 -0.001073 -In 10.26508 16.11056 10.24459 -0.001619 -0.000783 -0.001073 -In 10.2645 10.2645 16.10835 -0.000717 -0.000717 -0.002056 -In 16.10191 7.3305 7.30989 4.1e-5 -0.000963 0.000914 -In 13.18148 13.18148 4.39233 0.00014 0.00014 -0.001287 -In 13.18166 4.40398 13.16264 0.000631 -0.000858 -0.000303 -In 7.3305 16.10191 7.30989 -0.000963 4.1e-5 0.000914 -In 7.32102 7.32102 16.10585 0.000479 0.000479 -0.000859 -In 4.40398 13.18166 13.16264 -0.000858 0.000631 -0.000303 -In 10.25876 7.32175 1.45847 -0.000685 0.000505 -0.000177 -In 7.32175 10.25876 1.45847 0.000505 -0.000685 -0.000177 -In 10.25474 1.47506 7.30797 8.2e-5 0.000167 0.000766 -In 7.32414 1.47292 10.23875 0.00042 0.00081 -0.000578 -In 1.47506 10.25474 7.30797 0.000167 8.2e-5 0.000766 -In 1.47292 7.32414 10.23875 0.00081 0.00042 -0.000578 -In 4.39432 4.39432 4.3811 0.000998 0.000998 0.000378 -In 16.11012 13.17918 7.30578 0.000745 -0.001029 0.000293 -In 13.17918 16.11012 7.30578 -0.001029 0.000745 0.000293 -In 16.10792 7.32755 13.1586 -0.000577 -0.000738 0.000236 -In 13.19079 7.33106 16.10149 -0.001511 6.6e-5 -0.000363 -In 7.32755 16.10792 13.1586 -0.000738 -0.000577 0.000236 -In 7.33106 13.19079 16.10149 6.6e-5 -0.001511 -0.000363 -In 16.10647 10.26132 4.3892 0.000415 -0.000743 0.000505 -In 16.10432 4.40595 10.23586 2.8e-5 -0.001066 0.000488 -In 10.26132 16.10647 4.3892 -0.000743 0.000415 0.000505 -In 10.25572 4.39219 16.10133 -0.000896 0.001051 -5.6e-5 -In 4.40595 16.10432 10.23586 -0.001066 2.8e-5 0.000488 -In 4.39219 10.25572 16.10133 0.001051 -0.000896 -5.6e-5 -In 13.18458 10.26257 1.46038 -0.00058 -0.000698 -0.000228 -In 10.26257 13.18458 1.46038 -0.000698 -0.00058 -0.000228 -In 13.18251 1.47682 10.23704 -0.000765 -0.000145 0.000295 -In 10.25682 1.4727 13.16506 -0.000172 -9.4e-5 -0.000403 -In 1.47682 13.18251 10.23704 -0.000145 -0.000765 0.000295 -In 1.4727 10.25682 13.16506 -9.4e-5 -0.000172 -0.000403 -In 7.31838 4.38892 1.44518 3.7e-5 0.001731 0.001205 -In 7.32282 1.46443 4.38386 0.00038 0.000769 0.001143 -In 4.38892 7.31838 1.44518 0.001731 3.7e-5 0.001205 -In 4.39934 1.46529 7.30463 0.001354 0.000468 0.001175 -In 1.46443 7.32282 4.38386 0.000769 0.00038 0.001143 -In 1.46529 4.39934 7.30463 0.000468 0.001354 0.001175 -In 16.13143 13.19462 13.17899 -0.001932 0.001091 -0.001294 -In 13.19462 16.13143 13.17899 0.001091 -0.001932 -0.001294 -In 13.19702 13.19702 16.10323 -0.001579 -0.001579 -0.002352 -In 16.10485 4.39708 4.38294 -0.000654 0.001301 0.000346 -In 4.39708 16.10485 4.38294 0.001301 -0.000654 0.000346 -In 4.39121 4.39121 16.08885 0.000962 0.000962 4.3e-5 -In 13.18999 4.39752 1.44745 -0.000946 -0.000937 0.002265 -In 13.18871 1.47295 4.38212 -0.002721 0.000803 0.0001 -In 4.39752 13.18999 1.44745 -0.000937 -0.000946 0.002265 -In 1.47295 13.18871 4.38212 0.000803 -0.002721 0.0001 -In 4.40076 1.46897 13.16373 -0.001035 0.00146 6.0e-6 -In 1.46897 4.40076 13.16373 0.00146 -0.001035 6.0e-6 -In 16.14678 16.14678 10.24548 -0.000822 -0.000822 0.003116 -In 16.1177 10.26452 16.09945 -0.001225 0.001418 -0.000423 -In 10.26452 16.1177 16.09945 0.001418 -0.001225 -0.000423 -In 16.1221 7.32429 1.44701 -0.000792 -0.001394 0.001646 -In 16.1048 1.4763 7.3071 -0.000774 0.000604 0.000758 -In 7.32429 16.1221 1.44701 -0.001394 -0.000792 0.001646 -In 1.4763 16.1048 7.3071 0.000604 -0.000774 0.000758 -In 7.32379 1.46727 16.08748 -0.001826 0.001005 0.000733 -In 1.46727 7.32379 16.08748 0.001005 -0.001826 0.000733 -In 10.26265 1.44667 1.43739 0.00195 0.001198 0.001607 -In 1.44667 10.26265 1.43739 0.001198 0.00195 0.001607 -In 1.4687 1.4687 10.24031 0.00012 0.00012 0.003322 -In 16.10926 16.10926 4.38455 -0.000184 -0.000184 -0.000643 -In 16.11122 4.40145 16.0883 0.00029 -0.001701 0.001383 -In 16.11095 13.18845 1.46328 0.000486 -0.000597 -0.000973 -In 4.40145 16.11122 16.0883 -0.001701 0.00029 0.001383 -In 13.18845 16.11095 1.46328 -0.000597 0.000486 -0.000973 -In 16.11325 1.48319 13.16727 -8.9e-5 -0.002751 0.000369 -In 13.18969 1.48055 16.09346 0.000254 -0.001923 0.000588 -In 1.48319 16.11325 13.16727 -0.002751 -8.9e-5 0.000369 -In 1.48055 13.18969 16.09346 -0.001923 0.000254 0.000588 -In 4.39685 1.47013 1.45685 -0.000613 -0.000175 -2.1e-5 -In 1.47013 4.39685 1.45685 -0.000175 -0.000613 -2.1e-5 -In 1.4713 1.4713 4.38295 -6.7e-5 -6.7e-5 7.7e-5 -In 16.1157 16.1157 16.09582 -0.00059 -0.00059 -9.8e-5 -In 16.11077 1.47467 1.45717 0.000104 -0.000349 -3.0e-6 -In 1.47467 16.11077 1.45717 -0.000349 0.000104 -3.0e-6 -In 1.4746 1.4746 16.09067 -0.000102 -0.000102 0.000578 -P 9.67266 9.67266 8.26025 0.012435 0.012435 0.028292 -P 8.1499 8.1499 8.26246 -0.035599 -0.035599 0.018 -P 11.84535 11.84535 8.84946 -0.006718 -0.006718 -0.008099 -P 11.77042 8.78158 11.79095 -0.00347 0.002023 -0.00623 -P 8.78158 11.77042 11.79095 0.002023 -0.00347 -0.00623 -P 11.75885 8.78236 5.81083 0.000645 0.00219 5.7e-5 -P 11.71176 5.86408 8.79087 -0.003585 0.00542 -0.005441 -P 8.78236 11.75885 5.81083 0.00219 0.000645 5.7e-5 -P 8.81052 5.84298 11.75558 -0.002847 0.002818 -0.003794 -P 5.86408 11.71176 8.79087 0.00542 -0.003585 -0.005441 -P 5.84298 8.81052 11.75558 0.002818 -0.002847 -0.003794 -P 8.77297 5.76245 5.73783 0.002017 0.007855 0.008223 -P 5.76245 8.77297 5.73783 0.007855 0.002017 0.008223 -P 5.80284 5.80284 8.79939 -0.000415 -0.000415 -0.008029 -P 14.6461 8.80281 8.77657 -0.001365 -0.00072 0.001142 -P 8.80281 14.6461 8.77657 -0.00072 -0.001365 0.001142 -P 8.79296 8.79296 14.65907 0.000491 0.000491 -0.001214 -P 8.79013 8.79013 2.914 0.00075 0.00075 0.000316 -P 8.78378 2.93699 8.76942 0.001144 0.000937 0.001263 -P 2.93699 8.78378 8.76942 0.000937 0.001144 0.001263 -P 14.6692 11.73727 11.72118 -6.2e-5 -0.000479 -0.001677 -P 11.73727 14.6692 11.72118 -0.000479 -6.2e-5 -0.001677 -P 11.73091 11.73091 14.64926 -0.000826 -0.000826 -0.001099 -P 14.63415 11.71022 5.85743 0.001204 0.00203 -5.4e-5 -P 11.71022 14.63415 5.85743 0.00203 0.001204 -5.4e-5 -P 14.63518 5.87135 11.69392 0.002083 -0.001718 0.001986 -P 11.72894 5.85522 14.64903 0.00071 -0.00039 -0.001161 -P 5.87135 14.63518 11.69392 -0.001718 0.002083 0.001986 -P 5.85522 11.72894 14.64903 -0.00039 0.00071 -0.001161 -P 14.64404 5.8662 5.84101 -6.9e-5 9.0e-5 0.000462 -P 11.71631 11.71631 2.92914 0.001067 0.001067 -0.001114 -P 11.71644 2.93992 11.70058 0.001437 -0.000168 0.001031 -P 5.8662 14.64404 5.84101 9.0e-5 -6.9e-5 0.000462 -P 5.85981 5.85981 14.63749 0.000207 0.000207 0.000104 -P 2.93992 11.71644 11.70058 -0.000168 0.001437 0.001031 -P 11.72914 5.85365 2.90774 -0.000417 0.001625 -0.000172 -P 11.7195 2.93358 5.83978 -0.000363 0.000465 0.000258 -P 5.85365 11.72914 2.90774 0.001625 -0.000417 -0.000172 -P 2.93358 11.7195 5.83978 0.000465 -0.000363 0.000258 -P 5.85967 2.934 11.70381 0.000509 -0.000392 0.000208 -P 2.934 5.85967 11.70381 -0.000392 0.000509 0.000208 -P 5.85117 5.85117 2.90402 -0.000221 -0.000221 -0.000692 -P 5.86013 2.93211 5.84352 0.000147 0.00082 0.000161 -P 2.93211 5.86013 5.84352 0.00082 0.000147 0.000161 -P 14.71111 14.71111 8.75947 -0.003236 -0.003236 0.000153 -P 14.67066 8.78801 14.64964 -0.003013 0.000299 -0.002439 -P 8.78801 14.67066 14.64964 0.000299 -0.003013 -0.002439 -P 14.67187 8.79973 2.89682 -0.00265 -0.000218 0.002397 -P 14.642 2.94141 8.77105 -0.000939 0.001631 -1.9e-5 -P 8.79973 14.67187 2.89682 -0.000218 -0.00265 0.002397 -P 8.79551 2.92629 14.63846 -0.000398 0.001688 -0.001592 -P 2.94141 14.642 8.77105 0.001631 -0.000939 -1.9e-5 -P 2.92629 8.79551 14.63846 0.001688 -0.000398 -0.001592 -P 8.77572 2.88932 2.87501 8.7e-5 0.003588 0.002398 -P 2.88932 8.77572 2.87501 0.003588 8.7e-5 0.002398 -P 2.90954 2.90954 8.75837 0.002065 0.002065 0.000917 -P 0.01331 11.71955 8.77338 4.5e-5 0.000309 0.000285 -P 0.01193 8.79284 11.70007 -0.000165 -6.5e-5 0.000316 -P 11.71955 0.01331 8.77338 0.000309 4.5e-5 0.000285 -P 8.79284 0.01193 11.70007 -6.5e-5 -0.000165 0.000316 -P 11.72392 8.79189 0.0013 -0.000537 -0.000288 -0.000437 -P 8.79189 11.72392 0.0013 -0.000288 -0.000537 -0.000437 -P 0.00794 8.79198 5.84822 0.000865 0.000473 0.000319 -P 0.00732 5.86649 8.77153 0.000441 -0.000313 0.000735 -P 8.79198 0.00794 5.84822 0.000473 0.000865 0.000319 -P 5.86649 0.00732 8.77153 -0.000313 0.000441 0.000735 -P 8.79097 5.85809 17.55948 0.000557 0.000779 0.000219 -P 5.85809 8.79097 17.55948 0.000779 0.000557 0.000219 -P 14.65545 14.65545 14.63187 -0.000432 -0.000432 -0.000541 -P 14.64458 14.64458 2.92678 -0.000335 -0.000335 -0.000841 -P 14.64665 2.94287 14.62614 3.4e-5 -0.000892 -0.000199 -P 2.94287 14.64665 14.62614 -0.000892 3.4e-5 -0.000199 -P 14.64584 2.93666 2.91696 0.000586 -0.000451 0.000201 -P 2.93666 14.64584 2.91696 -0.000451 0.000586 0.000201 -P 2.93303 2.93303 14.62052 0.000331 0.000331 0.000271 -P 2.93257 2.93257 2.91754 0.000404 0.000404 0.000236 -P 0.02332 14.65383 11.70274 -0.000266 -0.000736 -0.00027 -P 0.02223 11.72308 14.63616 -0.001406 0.000406 -0.001441 -P 14.65383 0.02332 11.70274 -0.000736 -0.000266 -0.00027 -P 14.65157 11.72476 17.56071 -0.000605 0.000375 -0.000723 -P 11.72308 0.02223 14.63616 0.000406 -0.001406 -0.001441 -P 11.72476 14.65157 17.56071 0.000375 -0.000605 -0.000723 -P 0.01056 14.64554 5.84459 0.000552 2.7e-5 -0.000332 -P 14.64554 0.01056 5.84459 2.7e-5 0.000552 -0.000332 -P 0.00667 5.86336 14.62245 0.000731 -0.000539 -0.000232 -P 14.65382 5.86216 17.55364 -0.000777 -0.000227 -4.5e-5 -P 0.0085 11.72275 2.92426 -0.000476 -0.000146 -0.000767 -P 5.86336 0.00667 14.62245 -0.000539 0.000731 -0.000232 -P 5.86216 14.65382 17.55364 -0.000227 -0.000777 -4.5e-5 -P 11.72275 0.0085 2.92426 -0.000146 -0.000476 -0.000767 -P 0.00889 2.94121 11.69671 -0.00053 0.000274 0.00057 -P 11.72271 2.93103 17.55735 0.000398 0.000668 -0.000631 -P 0.00679 5.85809 2.91992 0.000865 -3.9e-5 -0.000322 -P 2.94121 0.00889 11.69671 0.000274 -0.00053 0.00057 -P 0.00623 2.93477 5.84204 0.000212 0.00046 0.000109 -P 2.93103 11.72271 17.55735 0.000668 0.000398 -0.000631 -P 5.85809 0.00679 2.91992 -3.9e-5 0.000865 -0.000322 -P 2.93477 0.00623 5.84204 0.00046 0.000212 0.000109 -P 5.85559 2.92725 17.5459 0.000115 0.000914 0.000563 -P 2.92725 5.85559 17.5459 0.000914 0.000115 0.000563 -P 0.02497 0.02497 8.76193 -0.000554 -0.000554 0.0002 -P 0.00813 8.78818 17.5422 0.000103 0.000597 0.000677 -P 8.78818 0.00813 17.5422 0.000597 0.000103 0.000677 -P 0.01387 0.01387 14.62608 -0.000205 -0.000205 0.000379 -P 0.01303 14.64772 17.55682 -0.00034 0.00058 -0.000192 -P 14.64772 0.01303 17.55682 0.00058 -0.00034 -0.000192 -P 0.00974 0.00974 2.91946 -0.000161 -0.000161 -0.000762 -P 0.00962 2.93627 17.552 0.000499 -0.000382 -0.000137 -P 2.93627 0.00962 17.552 -0.000382 0.000499 -0.000137 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64732767 stress="-6.77309 0.87761 0.42417 0.87761 -6.77309 0.42417 0.42417 0.42417 -6.22903" pbc="T T T" -In 10.43182 10.43182 10.46606 0.02688 0.02688 -0.02146 -In 10.32219 7.1723 7.14387 -0.002481 0.021777 0.002742 -In 7.1723 10.32219 7.14387 0.021777 -0.002481 0.002742 -In 7.2219 7.2219 10.37925 -0.019741 -0.019741 -0.017442 -In 13.15308 10.27372 7.35032 -0.001336 -0.003035 -0.00636 -In 13.17796 7.3552 10.23626 0.000507 -0.00545 0.003689 -In 10.27372 13.15308 7.35032 -0.003035 -0.001336 -0.00636 -In 10.26039 7.3278 13.21361 -0.000787 -0.00033 -0.002177 -In 7.3552 13.17796 10.23626 -0.00545 0.000507 0.003689 -In 7.3278 10.26039 13.21361 -0.00033 -0.000787 -0.002177 -In 10.2471 10.2471 4.38977 0.002217 0.002217 0.000411 -In 10.238 4.39249 10.24026 0.002943 0.001767 0.001924 -In 4.39249 10.238 10.24026 0.001767 0.002943 0.001924 -In 7.31898 7.31898 4.35666 -0.000467 -0.000467 0.00224 -In 7.31107 4.40339 7.31618 0.001575 -0.000204 -0.000869 -In 4.40339 7.31107 7.31618 -0.000204 0.001575 -0.000869 -In 13.29331 13.29331 10.26777 -0.005479 -0.005479 0.001248 -In 13.22764 10.2766 13.21357 -0.001159 0.003679 -0.003839 -In 10.2766 13.22764 13.21357 0.003679 -0.001159 -0.003839 -In 13.21397 7.3314 4.34202 -0.001495 -0.003608 0.001539 -In 13.17945 4.40354 7.3059 -0.002561 0.001521 -0.00261 -In 7.3314 13.21397 4.34202 -0.003608 -0.001495 0.001539 -In 4.40354 13.17945 7.3059 0.001521 -0.002561 -0.00261 -In 7.32083 4.3804 13.18987 -0.003612 0.001201 -0.002513 -In 4.3804 7.32083 13.18987 0.001201 -0.003612 -0.002513 -In 10.26228 4.32953 4.30538 0.004148 0.004178 0.001726 -In 4.32953 10.26228 4.30538 0.004178 0.004148 0.001726 -In 4.3497 4.3497 10.2374 0.002879 0.002879 0.004994 -In 16.11055 10.26508 10.2446 -0.000661 -0.001616 -0.001229 -In 10.26508 16.11055 10.2446 -0.001616 -0.000661 -0.001229 -In 10.2645 10.2645 16.10833 -0.000749 -0.000749 -0.001783 -In 16.10191 7.33049 7.3099 6.9e-5 -0.000827 0.000862 -In 13.18148 13.18148 4.39233 0.000177 0.000177 -0.001147 -In 13.18166 4.40398 13.16264 0.00067 -0.000849 -0.000287 -In 7.33049 16.10191 7.3099 -0.000827 6.9e-5 0.000862 -In 7.32102 7.32102 16.10584 0.000525 0.000525 -0.000691 -In 4.40398 13.18166 13.16264 -0.000849 0.00067 -0.000287 -In 10.25876 7.32175 1.45846 -0.000738 0.000552 -0.000117 -In 7.32175 10.25876 1.45846 0.000552 -0.000738 -0.000117 -In 10.25474 1.47506 7.30798 4.1e-5 0.000196 0.000726 -In 7.32413 1.47292 10.23875 0.000472 0.000761 -0.000735 -In 1.47506 10.25474 7.30798 0.000196 4.1e-5 0.000726 -In 1.47292 7.32413 10.23875 0.000761 0.000472 -0.000735 -In 4.39432 4.39432 4.3811 0.000917 0.000917 0.000332 -In 16.11012 13.17917 7.30578 0.000751 -0.000915 0.000225 -In 13.17917 16.11012 7.30578 -0.000915 0.000751 0.000225 -In 16.10791 7.32754 13.1586 -0.000541 -0.0007 0.000308 -In 13.19078 7.33106 16.10148 -0.001442 8.4e-5 -0.000324 -In 7.32754 16.10791 13.1586 -0.0007 -0.000541 0.000308 -In 7.33106 13.19078 16.10148 8.4e-5 -0.001442 -0.000324 -In 16.10647 10.26132 4.3892 0.000393 -0.000704 0.000519 -In 16.10432 4.40594 10.23587 8.6e-5 -0.001005 0.000262 -In 10.26132 16.10647 4.3892 -0.000704 0.000393 0.000519 -In 10.25572 4.39219 16.10133 -0.000938 0.001011 -3.3e-5 -In 4.40594 16.10432 10.23587 -0.001005 8.6e-5 0.000262 -In 4.39219 10.25572 16.10133 0.001011 -0.000938 -3.3e-5 -In 13.18458 10.26256 1.46038 -0.000517 -0.000695 -0.000185 -In 10.26256 13.18458 1.46038 -0.000695 -0.000517 -0.000185 -In 13.1825 1.47681 10.23704 -0.000702 -8.8e-5 8.8e-5 -In 10.25682 1.4727 13.16506 -0.0002 -8.5e-5 -0.000372 -In 1.47681 13.1825 10.23704 -8.8e-5 -0.000702 8.8e-5 -In 1.4727 10.25682 13.16506 -8.5e-5 -0.0002 -0.000372 -In 7.31838 4.38892 1.44518 4.0e-6 0.001677 0.001158 -In 7.32282 1.46443 4.38386 0.000334 0.000749 0.001032 -In 4.38892 7.31838 1.44518 0.001677 4.0e-6 0.001158 -In 4.39934 1.46529 7.30464 0.001296 0.000487 0.000941 -In 1.46443 7.32282 4.38386 0.000749 0.000334 0.001032 -In 1.46529 4.39934 7.30464 0.000487 0.001296 0.000941 -In 16.13142 13.19462 13.17899 -0.001751 0.000924 -0.001204 -In 13.19462 16.13142 13.17899 0.000924 -0.001751 -0.001204 -In 13.19701 13.19701 16.10322 -0.001476 -0.001476 -0.00213 -In 16.10484 4.39709 4.38294 -0.00056 0.001258 0.000371 -In 4.39709 16.10484 4.38294 0.001258 -0.00056 0.000371 -In 4.39122 4.39122 16.08884 0.0009 0.0009 0.000192 -In 13.18998 4.39751 1.44745 -0.000889 -0.000879 0.002218 -In 13.18869 1.47296 4.38212 -0.002605 0.000758 0.000127 -In 4.39751 13.18998 1.44745 -0.000879 -0.000889 0.002218 -In 1.47296 13.18869 4.38212 0.000758 -0.002605 0.000127 -In 4.40075 1.46898 13.16373 -0.000914 0.001313 5.5e-5 -In 1.46898 4.40075 13.16373 0.001313 -0.000914 5.5e-5 -In 16.14678 16.14678 10.24551 -0.00087 -0.00087 0.002647 -In 16.1177 10.26453 16.09945 -0.001191 0.00119 -0.000403 -In 10.26453 16.1177 16.09945 0.00119 -0.001191 -0.000403 -In 16.1221 7.32428 1.44702 -0.000758 -0.00111 0.001612 -In 16.1048 1.4763 7.3071 -0.00068 0.000612 0.00061 -In 7.32428 16.1221 1.44702 -0.00111 -0.000758 0.001612 -In 1.4763 16.1048 7.3071 0.000612 -0.00068 0.00061 -In 7.32378 1.46727 16.08748 -0.001543 0.000993 0.000761 -In 1.46727 7.32378 16.08748 0.000993 -0.001543 0.000761 -In 10.26267 1.44667 1.43739 0.001515 0.001276 0.00159 -In 1.44667 10.26267 1.43739 0.001276 0.001515 0.00159 -In 1.4687 1.4687 10.24034 0.000167 0.000167 0.002924 -In 16.10926 16.10926 4.38455 -0.000173 -0.000173 -0.000619 -In 16.11122 4.40144 16.0883 0.000299 -0.001561 0.001309 -In 16.11095 13.18845 1.46328 0.000428 -0.000522 -0.000863 -In 4.40144 16.11122 16.0883 -0.001561 0.000299 0.001309 -In 13.18845 16.11095 1.46328 -0.000522 0.000428 -0.000863 -In 16.11325 1.48317 13.16727 -7.8e-5 -0.002467 0.000325 -In 13.18969 1.48054 16.09346 0.000196 -0.001799 0.000557 -In 1.48317 16.11325 13.16727 -0.002467 -7.8e-5 0.000325 -In 1.48054 13.18969 16.09346 -0.001799 0.000196 0.000557 -In 4.39685 1.47013 1.45685 -0.000589 -9.5e-5 4.3e-5 -In 1.47013 4.39685 1.45685 -9.5e-5 -0.000589 4.3e-5 -In 1.4713 1.4713 4.38295 -3.8e-5 -3.8e-5 6.1e-5 -In 16.1157 16.1157 16.09582 -0.0005 -0.0005 -3.6e-5 -In 16.11077 1.47467 1.45717 0.000152 -0.00032 2.9e-5 -In 1.47467 16.11077 1.45717 -0.00032 0.000152 2.9e-5 -In 1.47459 1.47459 16.09067 -0.000109 -0.000109 0.000618 -P 9.6725 9.6725 8.26019 0.016278 0.016278 0.03068 -P 8.15001 8.15001 8.2624 -0.039287 -0.039287 0.019848 -P 11.84529 11.84529 8.84941 -0.005784 -0.005784 -0.007259 -P 11.7704 8.78159 11.79091 -0.003142 0.001796 -0.005811 -P 8.78159 11.7704 11.79091 0.001796 -0.003142 -0.005811 -P 11.75883 8.78238 5.81086 0.00092 0.002005 -0.000459 -P 11.71177 5.86408 8.79086 -0.003831 0.005613 -0.005383 -P 8.78238 11.75883 5.81086 0.002005 0.00092 -0.000459 -P 8.81051 5.843 11.75556 -0.002779 0.002591 -0.003615 -P 5.86408 11.71177 8.79086 0.005613 -0.003831 -0.005383 -P 5.843 8.81051 11.75556 0.002591 -0.002779 -0.003615 -P 8.77295 5.76248 5.73787 0.002644 0.007536 0.007877 -P 5.76248 8.77295 5.73787 0.007536 0.002644 0.007877 -P 5.80287 5.80287 8.79934 -0.001043 -0.001043 -0.007518 -P 14.64611 8.80281 8.77657 -0.00154 -0.000737 0.001116 -P 8.80281 14.64611 8.77657 -0.000737 -0.00154 0.001116 -P 8.79297 8.79297 14.65907 0.000445 0.000445 -0.0013 -P 8.79013 8.79013 2.914 0.000756 0.000756 0.000339 -P 8.78378 2.93699 8.76942 0.001155 0.000994 0.001334 -P 2.93699 8.78378 8.76942 0.000994 0.001155 0.001334 -P 14.66919 11.73727 11.72117 9.7e-5 -0.000469 -0.001569 -P 11.73727 14.66919 11.72117 -0.000469 9.7e-5 -0.001569 -P 11.73091 11.73091 14.64926 -0.000812 -0.000812 -0.001117 -P 14.63416 11.71023 5.85743 0.001085 0.001906 -8.9e-5 -P 11.71023 14.63416 5.85743 0.001906 0.001085 -8.9e-5 -P 14.63518 5.87135 11.69392 0.002029 -0.001804 0.00207 -P 11.72894 5.85522 14.64903 0.000655 -0.000385 -0.001268 -P 5.87135 14.63518 11.69392 -0.001804 0.002029 0.00207 -P 5.85522 11.72894 14.64903 -0.000385 0.000655 -0.001268 -P 14.64404 5.8662 5.84101 -5.4e-5 5.0e-6 0.000484 -P 11.71632 11.71632 2.92914 0.001048 0.001048 -0.001148 -P 11.71645 2.93993 11.70057 0.001423 -0.000213 0.001099 -P 5.8662 14.64404 5.84101 5.0e-6 -5.4e-5 0.000484 -P 5.85981 5.85981 14.6375 0.000206 0.000206 7.1e-5 -P 2.93993 11.71645 11.70057 -0.000213 0.001423 0.001099 -P 11.72914 5.85365 2.90775 -0.00032 0.001627 -0.000379 -P 11.7195 2.93359 5.83978 -0.000317 0.000365 0.000334 -P 5.85365 11.72914 2.90775 0.001627 -0.00032 -0.000379 -P 2.93359 11.7195 5.83978 0.000365 -0.000317 0.000334 -P 5.85967 2.93401 11.70381 0.000504 -0.000522 0.00027 -P 2.93401 5.85967 11.70381 -0.000522 0.000504 0.00027 -P 5.85117 5.85117 2.90402 -0.000152 -0.000152 -0.000665 -P 5.86013 2.93212 5.84352 0.000149 0.000801 0.000233 -P 2.93212 5.86013 5.84352 0.000801 0.000149 0.000233 -P 14.71109 14.71109 8.75946 -0.003107 -0.003107 0.000425 -P 14.67066 8.78801 14.64963 -0.003062 0.000494 -0.00251 -P 8.78801 14.67066 14.64963 0.000494 -0.003062 -0.00251 -P 14.67186 8.79974 2.89683 -0.002583 -0.000299 0.002287 -P 14.642 2.94142 8.77105 -0.001072 0.001627 2.7e-5 -P 8.79974 14.67186 2.89683 -0.000299 -0.002583 0.002287 -P 8.79552 2.92629 14.63846 -0.000534 0.001725 -0.001665 -P 2.94142 14.642 8.77105 0.001627 -0.001072 2.7e-5 -P 2.92629 8.79552 14.63846 0.001725 -0.000534 -0.001665 -P 8.77572 2.88933 2.87502 0.000284 0.003463 0.002301 -P 2.88933 8.77572 2.87502 0.003463 0.000284 0.002301 -P 2.90955 2.90955 8.75836 0.002008 0.002008 0.001223 -P 0.01332 11.71955 8.77338 1.1e-5 0.000291 0.000396 -P 0.01193 8.79284 11.70007 -0.000197 -8.3e-5 0.000346 -P 11.71955 0.01332 8.77338 0.000291 1.1e-5 0.000396 -P 8.79284 0.01193 11.70007 -8.3e-5 -0.000197 0.000346 -P 11.72392 8.79189 0.00131 -0.000554 -0.000243 -0.000499 -P 8.79189 11.72392 0.00131 -0.000243 -0.000554 -0.000499 -P 0.00795 8.79198 5.84822 0.000808 0.000429 0.000353 -P 0.00732 5.86649 8.77152 0.000395 -0.000359 0.000868 -P 8.79198 0.00795 5.84822 0.000429 0.000808 0.000353 -P 5.86649 0.00732 8.77152 -0.000359 0.000395 0.000868 -P 8.79098 5.85809 17.55948 0.000513 0.000766 0.000158 -P 5.85809 8.79098 17.55948 0.000766 0.000513 0.000158 -P 14.65545 14.65545 14.63186 -0.000453 -0.000453 -0.000544 -P 14.64457 14.64457 2.92679 -0.000321 -0.000321 -0.000959 -P 14.64665 2.94287 14.62614 4.0e-5 -0.000966 -0.000223 -P 2.94287 14.64665 14.62614 -0.000966 4.0e-5 -0.000223 -P 14.64584 2.93666 2.91696 0.000515 -0.000481 0.000223 -P 2.93666 14.64584 2.91696 -0.000481 0.000515 0.000223 -P 2.93303 2.93303 14.62052 0.000318 0.000318 0.000267 -P 2.93257 2.93257 2.91755 0.000367 0.000367 0.000199 -P 0.02332 14.65383 11.70274 -0.000258 -0.000822 -0.000159 -P 0.02222 11.72308 14.63617 -0.001424 0.000504 -0.001537 -P 14.65383 0.02332 11.70274 -0.000822 -0.000258 -0.000159 -P 14.65157 11.72476 17.56071 -0.000716 0.000421 -0.000736 -P 11.72308 0.02222 14.63617 0.000504 -0.001424 -0.001537 -P 11.72476 14.65157 17.56071 0.000421 -0.000716 -0.000736 -P 0.01056 14.64554 5.84459 0.000552 -9.3e-5 -0.000338 -P 14.64554 0.01056 5.84459 -9.3e-5 0.000552 -0.000338 -P 0.00667 5.86336 14.62245 0.000684 -0.000651 -0.000306 -P 14.65382 5.86217 17.55365 -0.000897 -0.000304 -5.2e-5 -P 0.0085 11.72275 2.92425 -0.000527 -0.000112 -0.000709 -P 5.86336 0.00667 14.62245 -0.000651 0.000684 -0.000306 -P 5.86217 14.65382 17.55365 -0.000304 -0.000897 -5.2e-5 -P 11.72275 0.0085 2.92425 -0.000112 -0.000527 -0.000709 -P 0.00889 2.94121 11.69671 -0.000584 0.000252 0.00073 -P 11.72271 2.93103 17.55735 0.000436 0.000678 -0.000686 -P 0.00679 5.85809 2.91991 0.000846 -6.5e-5 -0.000253 -P 2.94121 0.00889 11.69671 0.000252 -0.000584 0.00073 -P 0.00623 2.93477 5.84204 0.000148 0.000493 0.000142 -P 2.93103 11.72271 17.55735 0.000678 0.000436 -0.000686 -P 5.85809 0.00679 2.91991 -6.5e-5 0.000846 -0.000253 -P 2.93477 0.00623 5.84204 0.000493 0.000148 0.000142 -P 5.85559 2.92725 17.5459 6.8e-5 0.000945 0.000547 -P 2.92725 5.85559 17.5459 0.000945 6.8e-5 0.000547 -P 0.02497 0.02497 8.76192 -0.000565 -0.000565 0.000467 -P 0.00813 8.78817 17.54221 6.5e-5 0.00063 0.000657 -P 8.78817 0.00813 17.54221 0.00063 6.5e-5 0.000657 -P 0.01387 0.01387 14.62608 -0.000231 -0.000231 0.000415 -P 0.01303 14.64772 17.55682 -0.00038 0.000589 -0.000209 -P 14.64772 0.01303 17.55682 0.000589 -0.00038 -0.000209 -P 0.00974 0.00974 2.91945 -0.000176 -0.000176 -0.000781 -P 0.00962 2.93627 17.552 0.000468 -0.00047 -0.000128 -P 2.93627 0.00962 17.552 -0.00047 0.000468 -0.000128 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64776246 stress="-6.77873 0.87186 0.42322 0.87186 -6.77873 0.42322 0.42322 0.42322 -6.22166" pbc="T T T" -In 10.43366 10.43366 10.46544 0.018148 0.018148 -0.009689 -In 10.32189 7.17389 7.14414 -0.003519 0.017668 0.005975 -In 7.17389 10.32189 7.14414 0.017668 -0.003519 0.005975 -In 7.22054 7.22054 10.37854 -0.015181 -0.015181 -0.004831 -In 13.15291 10.27356 7.34993 0.00265 -0.003838 -0.00535 -In 13.17798 7.35483 10.23655 5.0e-6 -0.003933 0.00154 -In 10.27356 13.15291 7.34993 -0.003838 0.00265 -0.00535 -In 10.26034 7.32775 13.21348 -0.00102 0.001075 -0.003138 -In 7.35483 13.17798 10.23655 -0.003933 5.0e-6 0.00154 -In 7.32775 10.26034 13.21348 0.001075 -0.00102 -0.003138 -In 10.24725 10.24725 4.3898 0.001832 0.001832 -0.00053 -In 10.23819 4.39259 10.24043 0.00232 0.002781 0.000195 -In 4.39259 10.23819 10.24043 0.002781 0.00232 0.000195 -In 7.31897 7.31897 4.35683 -0.000609 -0.000609 0.001631 -In 7.31115 4.40341 7.31615 0.003149 -0.0014 -0.001813 -In 4.40341 7.31115 7.31615 -0.0014 0.003149 -0.001813 -In 13.29315 13.29315 10.26812 -0.007824 -0.007824 -0.00539 -In 13.22758 10.27692 13.21332 -0.001865 -0.000933 -0.0035 -In 10.27692 13.22758 13.21332 -0.000933 -0.001865 -0.0035 -In 13.21393 7.3311 4.34204 -0.002106 -0.000855 0.002765 -In 13.17927 4.40364 7.30575 -0.002135 0.001744 -0.000972 -In 7.3311 13.21393 4.34204 -0.000855 -0.002106 0.002765 -In 4.40364 13.17927 7.30575 0.001744 -0.002135 -0.000972 -In 7.32054 4.38048 13.18969 0.00013 0.001502 -0.001798 -In 4.38048 7.32054 13.18969 0.001502 0.00013 -0.001798 -In 10.26269 4.32969 4.30538 -0.001591 0.006447 0.005008 -In 4.32969 10.26269 4.30538 0.006447 -0.001591 0.005008 -In 4.3498 4.3498 10.23789 0.00354 0.00354 -0.000638 -In 16.11049 10.26498 10.24455 4.8e-5 -0.001662 -0.001797 -In 10.26498 16.11049 10.24455 -0.001662 4.8e-5 -0.001797 -In 10.26446 10.26446 16.10819 -0.000858 -0.000858 -0.000719 -In 16.1019 7.33041 7.30996 0.000231 0.000359 0.000842 -In 13.18149 13.18149 4.39224 0.000479 0.000479 -0.000742 -In 13.18169 4.40392 13.16262 0.001074 -0.000772 0.000306 -In 7.33041 16.1019 7.30996 0.000359 0.000231 0.000842 -In 7.32104 7.32104 16.10578 0.000991 0.000991 -0.000398 -In 4.40392 13.18169 13.16262 -0.000772 0.001074 0.000306 -In 10.25873 7.32177 1.45844 -0.000949 0.001135 5.8e-5 -In 7.32177 10.25873 1.45844 0.001135 -0.000949 5.8e-5 -In 10.25475 1.47506 7.30803 -0.000192 0.00063 0.000742 -In 7.32415 1.47297 10.23874 0.000997 0.000469 -0.001084 -In 1.47506 10.25475 7.30803 0.00063 -0.000192 0.000742 -In 1.47297 7.32415 10.23874 0.000469 0.000997 -0.001084 -In 4.39438 4.39438 4.38112 0.000611 0.000611 4.7e-5 -In 16.11015 13.17909 7.3058 0.001087 0.000522 0.000291 -In 13.17909 16.11015 7.3058 0.000522 0.001087 0.000291 -In 16.10786 7.32749 13.15861 0.000158 2.4e-5 0.001102 -In 13.19067 7.33107 16.10144 -0.000532 0.000138 -0.000246 -In 7.32749 16.10786 13.15861 2.4e-5 0.000158 0.001102 -In 7.33107 13.19067 16.10144 0.000138 -0.000532 -0.000246 -In 16.1065 10.26127 4.38922 0.00012 -0.000694 0.000459 -In 16.10431 4.40586 10.23593 0.000326 -0.000603 -0.000599 -In 10.26127 16.1065 4.38922 -0.000694 0.00012 0.000459 -In 10.25567 4.39226 16.10132 -0.000814 0.000556 -0.000339 -In 4.40586 16.10431 10.23593 -0.000603 0.000326 -0.000599 -In 4.39226 10.25567 16.10132 0.000556 -0.000814 -0.000339 -In 13.18454 10.26252 1.46037 -0.000137 -0.000723 -0.000344 -In 10.26252 13.18454 1.46037 -0.000723 -0.000137 -0.000344 -In 13.18245 1.47679 10.23709 -6.5e-5 0.000513 -0.000819 -In 10.25681 1.47268 13.16503 -0.000348 0.000208 0.000132 -In 1.47679 13.18245 10.23709 0.000513 -6.5e-5 -0.000819 -In 1.47268 10.25681 13.16503 0.000208 -0.000348 0.000132 -In 7.31839 4.38902 1.44526 0.000183 0.001244 0.000666 -In 7.32285 1.46447 4.38392 0.000369 0.001025 0.00051 -In 4.38902 7.31839 1.44526 0.001244 0.000183 0.000666 -In 4.39942 1.46531 7.30473 0.000561 0.00082 0.000277 -In 1.46447 7.32285 4.38392 0.001025 0.000369 0.00051 -In 1.46531 4.39942 7.30473 0.00082 0.000561 0.000277 -In 16.1313 13.1947 13.1789 -0.001052 0.000366 -0.000969 -In 13.1947 16.1313 13.1789 0.000366 -0.001052 -0.000969 -In 13.19691 13.19691 16.10305 -0.001102 -0.001102 -0.001144 -In 16.10478 4.39717 4.38296 0.000322 0.000786 0.000358 -In 4.39717 16.10478 4.38296 0.000786 0.000322 0.000358 -In 4.39128 4.39128 16.08883 0.000621 0.000621 0.000761 -In 13.18991 4.39744 1.4476 -0.000174 -0.000233 0.001222 -In 13.1885 1.47301 4.38212 -0.001157 0.000196 0.000224 -In 4.39744 13.18991 1.4476 -0.000233 -0.000174 0.001222 -In 1.47301 13.1885 4.38212 0.000196 -0.001157 0.000224 -In 4.40068 1.46908 13.16372 -0.000497 0.00043 0.000362 -In 1.46908 4.40068 13.16372 0.00043 -0.000497 0.000362 -In 16.14675 16.14675 10.2458 -0.001534 -0.001534 -0.001167 -In 16.11762 10.26467 16.09942 -0.001167 -0.001047 -0.00079 -In 10.26467 16.11762 16.09942 -0.001047 -0.001167 -0.00079 -In 16.12205 7.32416 1.44711 -0.000934 0.000591 0.001288 -In 16.10474 1.47633 7.30716 -0.000379 0.000851 0.00036 -In 7.32416 16.12205 1.44711 0.000591 -0.000934 0.001288 -In 1.47633 16.10474 7.30716 0.000851 -0.000379 0.00036 -In 7.32364 1.46733 16.08752 0.000152 0.000996 0.000497 -In 1.46733 7.32364 16.08752 0.000996 0.000152 0.000497 -In 10.26283 1.44672 1.43747 -0.000915 0.002132 0.001417 -In 1.44672 10.26283 1.43747 0.002132 -0.000915 0.001417 -In 1.4687 1.4687 10.24063 0.000581 0.000581 -0.000446 -In 16.10925 16.10925 4.38451 -0.000203 -0.000203 -0.000357 -In 16.11124 4.40132 16.0884 0.000142 -0.000563 0.000422 -In 16.11099 13.1884 1.46321 -0.00014 -3.9e-5 -0.000606 -In 4.40132 16.11124 16.0884 -0.000563 0.000142 0.000422 -In 13.1884 16.11099 1.46321 -3.9e-5 -0.00014 -0.000606 -In 16.11325 1.48299 13.1673 -0.000218 -0.001018 0.000173 -In 13.18971 1.48041 16.0935 -0.000158 -0.001095 -3.8e-5 -In 1.48299 16.11325 13.1673 -0.001018 -0.000218 0.000173 -In 1.48041 13.18971 16.0935 -0.001095 -0.000158 -3.8e-5 -In 4.39681 1.4701 1.45684 -0.000352 0.000671 9.7e-5 -In 1.4701 4.39681 1.45684 0.000671 -0.000352 9.7e-5 -In 1.47129 1.47129 4.38296 0.000165 0.000165 1.3e-5 -In 16.11567 16.11567 16.09581 -0.00044 -0.00044 -3.9e-5 -In 16.11076 1.47465 1.45717 0.0004 -0.000128 -7.8e-5 -In 1.47465 16.11076 1.45717 -0.000128 0.0004 -7.8e-5 -In 1.47458 1.47458 16.0907 0.000145 0.000145 0.000271 -P 9.67241 9.67241 8.26134 -3.6e-5 -3.6e-5 0.023882 -P 8.14867 8.14867 8.26307 -0.022568 -0.022568 0.013863 -P 11.84468 11.84468 8.84874 0.007421 0.007421 -0.007948 -P 11.77012 8.78177 11.79045 -0.00084 0.002951 -0.003296 -P 8.78177 11.77012 11.79045 0.002951 -0.00084 -0.003296 -P 11.75881 8.78255 5.81098 0.003286 0.001042 -0.006147 -P 11.71161 5.86437 8.79053 -0.004273 0.005559 -0.004701 -P 8.78255 11.75881 5.81098 0.001042 0.003286 -0.006147 -P 8.81032 5.84321 11.75529 -0.004161 0.000656 -0.002674 -P 5.86437 11.71161 8.79053 0.005559 -0.004273 -0.004701 -P 5.84321 8.81032 11.75529 0.000656 -0.004161 -0.002674 -P 8.77292 5.76303 5.73843 0.007603 0.004716 0.004087 -P 5.76303 8.77292 5.73843 0.004716 0.007603 0.004087 -P 5.80299 5.80299 8.79876 -0.010218 -0.010218 -0.006214 -P 14.64607 8.80277 8.77665 -0.003119 -0.001005 0.000404 -P 8.80277 14.64607 8.77665 -0.001005 -0.003119 0.000404 -P 8.793 8.793 14.65902 -0.000144 -0.000144 -0.001643 -P 8.79017 8.79017 2.91401 0.00066 0.00066 0.001301 -P 8.78384 2.93703 8.76948 0.001344 0.00149 0.001711 -P 2.93703 8.78384 8.76948 0.00149 0.001344 0.001711 -P 14.66915 11.73724 11.72105 0.001287 -0.000269 -0.00126 -P 11.73724 14.66915 11.72105 -0.000269 0.001287 -0.00126 -P 11.73086 11.73086 14.6492 -0.000597 -0.000597 -0.001089 -P 14.63425 11.71038 5.85743 -7.8e-5 0.000576 -0.000358 -P 11.71038 14.63425 5.85743 0.000576 -7.8e-5 -0.000358 -P 14.63532 5.87126 11.69402 0.001754 -0.002548 0.002154 -P 11.72899 5.85519 14.64899 -0.000188 -0.000144 -0.002041 -P 5.87126 14.63532 11.69402 -0.002548 0.001754 0.002154 -P 5.85519 11.72899 14.64899 -0.000144 -0.000188 -0.002041 -P 14.64403 5.86623 5.84103 0.000291 -0.000423 0.000667 -P 11.71638 11.71638 2.92909 0.000772 0.000772 -0.001251 -P 11.71653 2.93992 11.70062 0.001062 -0.000556 0.0011 -P 5.86623 14.64403 5.84103 -0.000423 0.000291 0.000667 -P 5.85982 5.85982 14.63751 0.000179 0.000179 0.000197 -P 2.93992 11.71653 11.70062 -0.000556 0.001062 0.0011 -P 11.72909 5.85374 2.90779 0.000332 0.001638 -0.001917 -P 11.71947 2.93364 5.83977 -0.000274 -0.000552 0.000718 -P 5.85374 11.72909 2.90779 0.001638 0.000332 -0.001917 -P 2.93364 11.71947 5.83977 -0.000552 -0.000274 0.000718 -P 5.8597 2.93402 11.70381 0.000308 -0.00164 0.000405 -P 2.93402 5.8597 11.70381 -0.00164 0.000308 0.000405 -P 5.85114 5.85114 2.90397 0.000711 0.000711 0.000415 -P 5.86014 2.93217 5.84352 0.000353 0.00067 0.000663 -P 2.93217 5.86014 5.84352 0.00067 0.000353 0.000663 -P 14.71087 14.71087 8.75941 -0.002279 -0.002279 0.002578 -P 14.67049 8.78798 14.6495 -0.002632 0.002137 -0.002236 -P 8.78798 14.67049 14.6495 0.002137 -0.002632 -0.002236 -P 14.67168 8.79974 2.897 -0.001664 -0.001025 0.001435 -P 14.64198 2.94151 8.77104 -0.002161 0.00147 -0.000143 -P 8.79974 14.67168 2.897 -0.001025 -0.001664 0.001435 -P 8.79552 2.92639 14.63838 -0.001844 0.001547 -0.001651 -P 2.94151 14.64198 8.77104 0.00147 -0.002161 -0.000143 -P 2.92639 8.79552 14.63838 0.001547 -0.001844 -0.001651 -P 8.77568 2.88957 2.87519 0.002023 0.002464 0.001859 -P 2.88957 8.77568 2.87519 0.002464 0.002023 0.001859 -P 2.90969 2.90969 8.75835 0.001433 0.001433 0.003682 -P 0.01333 11.71957 8.77337 -0.000152 -0.000202 0.00106 -P 0.01192 8.79284 11.70008 -0.000405 -0.000394 0.000254 -P 11.71957 0.01333 8.77337 -0.000202 -0.000152 0.00106 -P 8.79284 0.01192 11.70008 -0.000394 -0.000405 0.000254 -P 11.72389 8.79186 0.00129 -0.000745 0.000311 -0.000738 -P 8.79186 11.72389 0.00129 0.000311 -0.000745 -0.000738 -P 0.00801 8.79202 5.84823 0.000144 -0.000152 0.000816 -P 0.00736 5.86648 8.77154 -8.5e-5 -0.00044 0.001649 -P 8.79202 0.00801 5.84823 -0.000152 0.000144 0.000816 -P 5.86648 0.00736 8.77154 -0.00044 -8.5e-5 0.001649 -P 8.79102 5.85814 17.55951 -0.000179 0.000656 -0.000137 -P 5.85814 8.79102 17.55951 0.000656 -0.000179 -0.000137 -P 14.65543 14.65543 14.63183 -0.000569 -0.000569 -0.000208 -P 14.64455 14.64455 2.92676 2.1e-5 2.1e-5 -0.001677 -P 14.64665 2.94283 14.62614 0.000239 -0.001525 -6.0e-6 -P 2.94283 14.64665 14.62614 -0.001525 0.000239 -6.0e-6 -P 14.64589 2.93665 2.91697 -3.0e-5 -0.000674 0.000681 -P 2.93665 14.64589 2.91697 -0.000674 -3.0e-5 0.000681 -P 2.93306 2.93306 14.62053 0.000211 0.000211 0.000772 -P 2.9326 2.9326 2.91757 0.00017 0.00017 0.000251 -P 0.0233 14.65381 11.7027 -0.00011 -0.001278 0.000449 -P 0.02214 11.72308 14.6361 -0.001304 0.001066 -0.001897 -P 14.65381 0.0233 11.7027 -0.001278 -0.00011 0.000449 -P 14.65156 11.72477 17.56066 -0.001505 0.000648 -0.00048 -P 11.72308 0.02214 14.6361 0.001066 -0.001304 -0.001897 -P 11.72477 14.65156 17.56066 0.000648 -0.001505 -0.00048 -P 0.01059 14.64557 5.84457 0.000537 -0.000959 -0.000442 -P 14.64557 0.01059 5.84457 -0.000959 0.000537 -0.000442 -P 0.00673 5.86335 14.62246 0.000184 -0.001403 -0.000376 -P 14.6538 5.86217 17.55365 -0.001625 -0.000823 0.00012 -P 0.00849 11.72273 2.92419 -0.000931 8.4e-5 0.000129 -P 5.86335 0.00673 14.62246 -0.001403 0.000184 -0.000376 -P 5.86217 14.6538 17.55365 -0.000823 -0.001625 0.00012 -P 11.72273 0.00849 2.92419 8.4e-5 -0.000931 0.000129 -P 0.00887 2.94123 11.6967 -0.000856 -0.000211 0.001962 -P 11.72272 2.93107 17.55733 0.000518 0.000629 -0.00093 -P 0.00684 5.85809 2.91988 0.00081 -0.000133 0.000639 -P 2.94123 0.00887 11.6967 -0.000211 -0.000856 0.001962 -P 0.00626 2.93479 5.84204 -0.000175 0.000864 0.000459 -P 2.93107 11.72272 17.55733 0.000629 0.000518 -0.00093 -P 5.85809 0.00684 2.91988 -0.000133 0.00081 0.000639 -P 2.93479 0.00626 5.84204 0.000864 -0.000175 0.000459 -P 5.85561 2.9273 17.54593 -0.000315 0.001187 0.000903 -P 2.9273 5.85561 17.54593 0.001187 -0.000315 0.000903 -P 0.02494 0.02494 8.76188 -0.000554 -0.000554 0.002313 -P 0.00814 8.7882 17.54225 -0.000169 0.0007 0.000665 -P 8.7882 0.00814 17.54225 0.0007 -0.000169 0.000665 -P 0.01386 0.01386 14.62609 -0.000357 -0.000357 0.000971 -P 0.01301 14.64775 17.55681 -0.000621 0.000616 -7.1e-5 -P 14.64775 0.01301 17.55681 0.000616 -0.000621 -7.1e-5 -P 0.00973 0.00973 2.91941 -0.000126 -0.000126 -0.000474 -P 0.00966 2.93626 17.55199 0.000261 -0.001059 0.000323 -P 2.93626 0.00966 17.55199 -0.001059 0.000261 0.000323 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64804484 stress="-6.78915 0.8612 0.42201 0.8612 -6.78915 0.42201 0.42201 0.42201 -6.20804" pbc="T T T" -In 10.43684 10.43684 10.46435 0.000824 0.000824 0.011794 -In 10.32137 7.17666 7.14462 -0.004984 0.009273 0.011365 -In 7.17666 10.32137 7.14462 0.009273 -0.004984 0.011365 -In 7.21818 7.21818 10.37732 -0.006029 -0.006029 0.018375 -In 13.15262 10.27329 7.34924 0.009836 -0.005015 -0.003004 -In 13.17802 7.3542 10.23705 -0.000928 -0.000973 -0.002476 -In 10.27329 13.15262 7.34924 -0.005015 0.009836 -0.003004 -In 10.26025 7.32767 13.21324 -0.001326 0.00357 -0.004488 -In 7.3542 13.17802 10.23705 -0.000973 -0.000928 -0.002476 -In 7.32767 10.26025 13.21324 0.00357 -0.001326 -0.004488 -In 10.2475 10.2475 4.38984 0.000973 0.000973 -0.002156 -In 10.23853 4.39276 10.24073 0.001028 0.004423 -0.002979 -In 4.39276 10.23853 10.24073 0.004423 0.001028 -0.002979 -In 7.31894 7.31894 4.35712 -0.000834 -0.000834 0.000207 -In 7.31129 4.40345 7.31609 0.005716 -0.003464 -0.003367 -In 4.40345 7.31129 7.31609 -0.003464 0.005716 -0.003367 -In 13.29286 13.29286 10.26872 -0.011654 -0.011654 -0.017404 -In 13.22746 10.27748 13.21288 -0.003033 -0.009278 -0.002685 -In 10.27748 13.22746 13.21288 -0.009278 -0.003033 -0.002685 -In 13.21386 7.33057 4.34208 -0.003061 0.004266 0.004845 -In 13.17895 4.40382 7.30548 -0.001111 0.001974 0.002074 -In 7.33057 13.21386 4.34208 0.004266 -0.003061 0.004845 -In 4.40382 13.17895 7.30548 0.001974 -0.001111 0.002074 -In 7.32003 4.38061 13.18938 0.006991 0.001965 -0.000362 -In 4.38061 7.32003 13.18938 0.001965 0.006991 -0.000362 -In 10.26342 4.32998 4.30537 -0.012059 0.010121 0.010676 -In 4.32998 10.26342 4.30537 0.010121 -0.012059 0.010676 -In 4.34996 4.34996 10.23874 0.004569 0.004569 -0.010916 -In 16.11038 10.26482 10.24447 0.001504 -0.00146 -0.002662 -In 10.26482 16.11038 10.24447 -0.00146 0.001504 -0.002662 -In 10.26439 10.26439 16.10793 -0.000973 -0.000973 0.001534 -In 16.10189 7.33028 7.31007 0.000523 0.002664 0.000641 -In 13.1815 13.1815 4.39209 0.000991 0.000991 0.000126 -In 13.18174 4.40381 13.16258 0.001702 -0.000501 0.001362 -In 7.33028 16.10189 7.31007 0.002664 0.000523 0.000641 -In 7.32108 7.32108 16.10566 0.001757 0.001757 0.000403 -In 4.40381 13.18174 13.16258 -0.000501 0.001702 0.001362 -In 10.25866 7.32182 1.45839 -0.001036 0.002037 0.000589 -In 7.32182 10.25866 1.45839 0.002037 -0.001036 0.000589 -In 10.25477 1.47506 7.30813 -0.000711 0.001355 0.000424 -In 7.32419 1.47306 10.2387 0.00189 -0.000324 -0.001672 -In 1.47506 10.25477 7.30813 0.001355 -0.000711 0.000424 -In 1.47306 7.32419 10.2387 -0.000324 0.00189 -0.001672 -In 4.39448 4.39448 4.38116 2.0e-6 2.0e-6 -0.000495 -In 16.1102 13.17895 7.30584 0.001642 0.003174 0.000358 -In 13.17895 16.1102 7.30584 0.003174 0.001642 0.000358 -In 16.10776 7.3274 13.15862 0.00148 0.001406 0.002501 -In 13.19049 7.33108 16.10137 0.00123 0.000228 -4.9e-5 -In 7.3274 16.10776 13.15862 0.001406 0.00148 0.002501 -In 7.33108 13.19049 16.10137 0.000228 0.00123 -4.9e-5 -In 16.10655 10.26119 4.38926 -0.00052 -0.00043 0.000236 -In 16.10429 4.40572 10.23602 0.000725 0.000222 -0.002217 -In 10.26119 16.10655 4.38926 -0.00043 -0.00052 0.000236 -In 10.25557 4.39238 16.1013 -0.000503 -0.000378 -0.00086 -In 4.40572 16.10429 10.23602 0.000222 0.000725 -0.002217 -In 4.39238 10.25557 16.1013 -0.000378 -0.000503 -0.00086 -In 13.18447 10.26245 1.46034 0.000667 -0.000657 -0.000582 -In 10.26245 13.18447 1.46034 -0.000657 0.000667 -0.000582 -In 13.18235 1.47676 10.23716 0.001189 0.00161 -0.002501 -In 10.2568 1.47267 13.16498 -0.000576 0.000738 0.001076 -In 1.47676 13.18235 10.23716 0.00161 0.001189 -0.002501 -In 1.47267 10.2568 13.16498 0.000738 -0.000576 0.001076 -In 7.3184 4.3892 1.44538 0.000477 0.000336 -0.000289 -In 7.32289 1.46454 4.38404 0.000409 0.001431 -0.000512 -In 4.3892 7.3184 1.44538 0.000336 0.000477 -0.000289 -In 4.39956 1.46535 7.30489 -0.00083 0.001344 -0.001009 -In 1.46454 7.32289 4.38404 0.001431 0.000409 -0.000512 -In 1.46535 4.39956 7.30489 0.001344 -0.00083 -0.001009 -In 16.13108 13.19483 13.17876 0.000311 -0.000653 -0.000448 -In 13.19483 16.13108 13.17876 -0.000653 0.000311 -0.000448 -In 13.19674 13.19674 16.10277 -0.000342 -0.000342 0.000769 -In 16.10468 4.39731 4.38298 0.001948 -0.000159 0.000299 -In 4.39731 16.10468 4.38298 -0.000159 0.001948 0.000299 -In 4.39139 4.39139 16.0888 2.4e-5 2.4e-5 0.001804 -In 13.1898 4.39731 1.44785 0.001196 0.001006 -0.000743 -In 13.18817 1.47311 4.38212 0.001605 -0.000862 0.00038 -In 4.39731 13.1898 1.44785 0.001006 0.001196 -0.000743 -In 1.47311 13.18817 4.38212 -0.000862 0.001605 0.00038 -In 4.40056 1.46925 13.16371 0.000262 -0.001264 0.000947 -In 1.46925 4.40056 13.16371 -0.001264 0.000262 0.000947 -In 16.14668 16.14668 10.24629 -0.002655 -0.002655 -0.008224 -In 16.11748 10.2649 16.09937 -0.000941 -0.005319 -0.00136 -In 10.2649 16.11748 16.09937 -0.005319 -0.000941 -0.00136 -In 16.12198 7.32396 1.44727 -0.001124 0.003787 0.000511 -In 16.10465 1.47638 7.30727 0.000331 0.001105 -0.000266 -In 7.32396 16.12198 1.44727 0.003787 -0.001124 0.000511 -In 1.47638 16.10465 7.30727 0.001105 0.000331 -0.000266 -In 7.32342 1.46742 16.08759 0.003405 0.000866 -1.7e-5 -In 1.46742 7.32342 16.08759 0.000866 0.003405 -1.7e-5 -In 10.26312 1.44681 1.43762 -0.005475 0.003503 0.00095 -In 1.44681 10.26312 1.43762 0.003503 -0.005475 0.00095 -In 1.4687 1.4687 10.24112 0.001278 0.001278 -0.006649 -In 16.10923 16.10923 4.38443 -0.000248 -0.000248 0.000173 -In 16.11126 4.40112 16.08856 -0.000136 0.001337 -0.001243 -In 16.11105 13.18832 1.46309 -0.001223 0.0009 -1.3e-5 -In 4.40112 16.11126 16.08856 0.001337 -0.000136 -0.001243 -In 13.18832 16.11105 1.46309 0.0009 -0.001223 -1.3e-5 -In 16.11324 1.48267 13.16733 -0.000467 0.001681 -0.000115 -In 13.18974 1.48019 16.09356 -0.000816 0.000362 -0.001141 -In 1.48267 16.11324 13.16733 0.001681 -0.000467 -0.000115 -In 1.48019 13.18974 16.09356 0.000362 -0.000816 -0.001141 -In 4.39675 1.47005 1.45683 0.000138 0.00203 0.000179 -In 1.47005 4.39675 1.45683 0.00203 0.000138 0.000179 -In 1.47127 1.47127 4.38297 0.000478 0.000478 -0.000102 -In 16.11561 16.11561 16.09579 -0.000279 -0.000279 -4.6e-5 -In 16.11075 1.4746 1.45718 0.000859 0.000322 -0.000291 -In 1.4746 16.11075 1.45718 0.000322 0.000859 -0.000291 -In 1.47456 1.47456 16.09076 0.000597 0.000597 -0.000488 -P 9.67226 9.67226 8.26335 -0.028241 -0.028241 0.012128 -P 8.14634 8.14634 8.26422 0.006285 0.006285 0.003215 -P 11.84362 11.84362 8.84759 0.030506 0.030506 -0.009419 -P 11.76963 8.78208 11.78964 0.003138 0.005033 0.00105 -P 8.78208 11.76963 11.78964 0.005033 0.003138 0.00105 -P 11.75877 8.78286 5.81119 0.007362 -0.000571 -0.015997 -P 11.71133 5.86486 8.78995 -0.005047 0.005427 -0.003497 -P 8.78286 11.75877 5.81119 -0.000571 0.007362 -0.015997 -P 8.80999 5.84358 11.75483 -0.006633 -0.002737 -0.001049 -P 5.86486 11.71133 8.78995 0.005427 -0.005047 -0.003497 -P 5.84358 8.80999 11.75483 -0.002737 -0.006633 -0.001049 -P 8.77289 5.76397 5.73942 0.016181 -0.000165 -0.002476 -P 5.76397 8.77289 5.73942 -0.000165 0.016181 -0.002476 -P 5.80318 5.80318 8.79774 -0.026224 -0.026224 -0.004046 -P 14.646 8.80269 8.77678 -0.005916 -0.001471 -0.00081 -P 8.80269 14.646 8.77678 -0.001471 -0.005916 -0.00081 -P 8.79307 8.79307 14.65892 -0.001188 -0.001188 -0.002229 -P 8.79025 8.79025 2.91403 0.000498 0.000498 0.002999 -P 8.78395 2.9371 8.76958 0.001642 0.00237 0.002395 -P 2.9371 8.78395 8.76958 0.00237 0.001642 0.002395 -P 14.66907 11.7372 11.72084 0.003336 8.9e-5 -0.000712 -P 11.7372 14.66907 11.72084 8.9e-5 0.003336 -0.000712 -P 11.73077 11.73077 14.64908 -0.000205 -0.000205 -0.001052 -P 14.63442 11.71064 5.85744 -0.00212 -0.001727 -0.000827 -P 11.71064 14.63442 5.85744 -0.001727 -0.00212 -0.000827 -P 14.63555 5.87111 11.6942 0.001279 -0.003847 0.002308 -P 11.72908 5.85515 14.6489 -0.001658 0.000264 -0.003381 -P 5.87111 14.63555 11.6942 -0.003847 0.001279 0.002308 -P 5.85515 11.72908 14.6489 0.000264 -0.001658 -0.003381 -P 14.64401 5.86626 5.84106 0.000885 -0.001179 0.000987 -P 11.7165 11.7165 2.92898 0.000274 0.000274 -0.001432 -P 11.71669 2.93992 11.7007 0.000417 -0.001178 0.001106 -P 5.86626 14.64401 5.84106 -0.001179 0.000885 0.000987 -P 5.85984 5.85984 14.63752 0.000109 0.000109 0.000412 -P 2.93992 11.71669 11.7007 -0.001178 0.000417 0.001106 -P 11.72902 5.85389 2.90785 0.001466 0.001646 -0.004608 -P 11.71942 2.93373 5.83976 -0.000196 -0.002156 0.001376 -P 5.85389 11.72902 2.90785 0.001646 0.001466 -0.004608 -P 2.93373 11.71942 5.83976 -0.002156 -0.000196 0.001376 -P 5.85974 2.93403 11.70381 -3.8e-5 -0.003582 0.000646 -P 2.93403 5.85974 11.70381 -0.003582 -3.8e-5 0.000646 -P 5.85109 5.85109 2.90388 0.002188 0.002188 0.002261 -P 5.86015 2.93226 5.8435 0.000689 0.00045 0.001429 -P 2.93226 5.86015 5.8435 0.00045 0.000689 0.001429 -P 14.71048 14.71048 8.75933 -0.000857 -0.000857 0.006362 -P 14.67019 8.78793 14.64927 -0.001878 0.005018 -0.00176 -P 8.78793 14.67019 14.64927 0.005018 -0.001878 -0.00176 -P 14.67138 8.79974 2.89729 -7.6e-5 -0.002307 -4.7e-5 -P 14.64193 2.94168 8.77102 -0.004065 0.00119 -0.000431 -P 8.79974 14.67138 2.89729 -0.002307 -7.6e-5 -4.7e-5 -P 8.79553 2.92655 14.63824 -0.004151 0.001211 -0.00162 -P 2.94168 14.64193 8.77102 0.00119 -0.004065 -0.000431 -P 2.92655 8.79553 14.63824 0.001211 -0.004151 -0.00162 -P 8.77562 2.88999 2.87547 0.005064 0.000695 0.00108 -P 2.88999 8.77562 2.87547 0.000695 0.005064 0.00108 -P 2.90992 2.90992 8.75833 0.000433 0.000433 0.007997 -P 0.01334 11.71961 8.77335 -0.000437 -0.001054 0.002232 -P 0.01192 8.79284 11.7001 -0.000781 -0.000951 0.000113 -P 11.71961 0.01334 8.77335 -0.001054 -0.000437 0.002232 -P 8.79284 0.01192 11.7001 -0.000951 -0.000781 0.000113 -P 11.72384 8.79181 0.00127 -0.001096 0.001268 -0.001159 -P 8.79181 11.72384 0.00127 0.001268 -0.001096 -0.001159 -P 0.00812 8.79209 5.84825 -0.001003 -0.001163 0.001641 -P 0.00742 5.86646 8.77156 -0.000913 -0.000587 0.003039 -P 8.79209 0.00812 5.84825 -0.001163 -0.001003 0.001641 -P 5.86646 0.00742 8.77156 -0.000587 -0.000913 0.003039 -P 8.7911 5.85823 17.55955 -0.001384 0.000463 -0.000639 -P 5.85823 8.7911 17.55955 0.000463 -0.001384 -0.000639 -P 14.65539 14.65539 14.63177 -0.000777 -0.000777 0.000377 -P 14.64451 14.64451 2.92672 0.000606 0.000606 -0.002949 -P 14.64665 2.94276 14.62613 0.000578 -0.002518 0.000366 -P 2.94276 14.64665 14.62613 -0.002518 0.000578 0.000366 -P 14.64597 2.93661 2.91698 -0.000982 -0.001016 0.001481 -P 2.93661 14.64597 2.91698 -0.001016 -0.000982 0.001481 -P 2.9331 2.9331 14.62055 2.5e-5 2.5e-5 0.001652 -P 2.93265 2.93265 2.9176 -0.000179 -0.000179 0.00035 -P 0.02326 14.65377 11.70263 0.000144 -0.002088 0.001529 -P 0.022 11.72308 14.63599 -0.001103 0.002062 -0.002544 -P 14.65377 0.02326 11.70263 -0.002088 0.000144 0.001529 -P 14.65154 11.72479 17.56059 -0.002894 0.001058 -3.6e-5 -P 11.72308 0.022 14.63599 0.002062 -0.001103 -0.002544 -P 11.72479 14.65154 17.56059 0.001058 -0.002894 -3.6e-5 -P 0.01065 14.64561 5.84454 0.000514 -0.00247 -0.000638 -P 14.64561 0.01065 5.84454 -0.00247 0.000514 -0.000638 -P 0.00682 5.86334 14.62246 -0.000661 -0.002739 -0.000518 -P 14.65377 5.86217 17.55365 -0.002919 -0.001745 0.00042 -P 0.00846 11.7227 2.92409 -0.001648 0.000434 0.001586 -P 5.86334 0.00682 14.62246 -0.002739 -0.000661 -0.000518 -P 5.86217 14.65377 17.55365 -0.001745 -0.002919 0.00042 -P 11.7227 0.00846 2.92409 0.000434 -0.001648 0.001586 -P 0.00884 2.94126 11.6967 -0.001346 -0.001002 0.004129 -P 11.72275 2.93113 17.55729 0.000668 0.000546 -0.001362 -P 0.00693 5.85809 2.91982 0.000748 -0.000269 0.002191 -P 2.94126 0.00884 11.6967 -0.001002 -0.001346 0.004129 -P 0.0063 2.93482 5.84204 -0.000742 0.001514 0.00101 -P 2.93113 11.72275 17.55729 0.000546 0.000668 -0.001362 -P 5.85809 0.00693 2.91982 -0.000269 0.000748 0.002191 -P 2.93482 0.0063 5.84204 0.001514 -0.000742 0.00101 -P 5.85564 2.92738 17.54599 -0.000991 0.001613 0.001529 -P 2.92738 5.85564 17.54599 0.001613 -0.000991 0.001529 -P 0.02488 0.02488 8.7618 -0.000548 -0.000548 0.005529 -P 0.00817 8.78825 17.54233 -0.000578 0.000831 0.000684 -P 8.78825 0.00817 17.54233 0.000831 -0.000578 0.000684 -P 0.01385 0.01385 14.62611 -0.000575 -0.000575 0.001955 -P 0.01299 14.6478 17.5568 -0.001043 0.000667 0.000174 -P 14.6478 0.01299 17.5568 0.000667 -0.001043 0.000174 -P 0.00972 0.00972 2.91934 -4.0e-5 -4.0e-5 5.7e-5 -P 0.00972 2.93626 17.55197 -0.00011 -0.002101 0.001112 -P 2.93626 0.00972 17.55197 -0.002101 -0.00011 0.001112 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64837382 stress="-6.78687 0.8629 0.41753 0.8629 -6.78687 0.41753 0.41753 0.41753 -6.20573" pbc="T T T" -In 10.43821 10.43821 10.46426 -0.001893 -0.001893 0.010055 -In 10.321 7.17811 7.14517 -0.002199 0.006966 0.009296 -In 7.17811 10.321 7.14517 0.006966 -0.002199 0.009296 -In 7.217 7.217 10.37738 -0.005643 -0.005643 0.017074 -In 13.15281 10.27302 7.34885 0.009991 -0.004316 -0.002562 -In 13.17801 7.35391 10.23718 -0.001089 -0.000578 -0.002591 -In 10.27302 13.15281 7.34885 -0.004316 0.009991 -0.002562 -In 10.26018 7.32775 13.21301 -0.001406 0.003663 -0.004911 -In 7.35391 13.17801 10.23718 -0.000578 -0.001089 -0.002591 -In 7.32775 10.26018 13.21301 0.003663 -0.001406 -0.004911 -In 10.24763 10.24763 4.38979 0.00107 0.00107 -0.003435 -In 10.23871 4.39297 10.24076 0.000883 0.004191 -0.003123 -In 4.39297 10.23871 10.24076 0.004191 0.000883 -0.003123 -In 7.3189 7.3189 4.35724 -0.000399 -0.000399 0.000692 -In 7.31152 4.40336 7.31596 0.006379 -0.003223 -0.003837 -In 4.40336 7.31152 7.31596 -0.003223 0.006379 -0.003837 -In 13.29237 13.29237 10.26843 -0.007059 -0.007059 -0.012796 -In 13.22731 10.27742 13.21261 -0.002202 -0.008329 -0.001949 -In 10.27742 13.22731 13.21261 -0.008329 -0.002202 -0.001949 -In 13.21374 7.33048 4.34225 -0.00145 0.003203 0.002952 -In 13.17878 4.40395 7.30544 -0.00127 0.001942 0.002186 -In 7.33048 13.21374 4.34225 0.003203 -0.00145 0.002952 -In 4.40395 13.17878 7.30544 0.001942 -0.00127 0.002186 -In 7.32004 4.38072 13.18924 0.00628 0.001138 0.000368 -In 4.38072 7.32004 13.18924 0.001138 0.00628 0.000368 -In 10.26334 4.33042 4.3057 -0.010132 0.008532 0.009014 -In 4.33042 10.26334 4.3057 0.008532 -0.010132 0.009014 -In 4.35018 4.35018 10.23876 0.001154 0.001154 -0.007869 -In 16.11038 10.2647 10.24435 0.001162 -0.001494 -0.002308 -In 10.2647 16.11038 10.24435 -0.001494 0.001162 -0.002308 -In 10.26433 10.26433 16.10787 -0.000621 -0.000621 0.00124 -In 16.10191 7.3303 7.31013 0.000341 0.002487 0.000934 -In 13.18153 13.18153 4.39202 0.000944 0.000944 -3.5e-5 -In 13.18181 4.40375 13.16261 0.001635 -0.001007 0.00186 -In 7.3303 16.10191 7.31013 0.002487 0.000341 0.000934 -In 7.32115 7.32115 16.10563 0.001371 0.001371 0.00024 -In 4.40375 13.18181 13.16261 -0.001007 0.001635 0.00186 -In 10.2586 7.3219 1.45839 -0.001001 0.00221 0.000468 -In 7.3219 10.2586 1.45839 0.00221 -0.001001 0.000468 -In 10.25475 1.4751 7.30819 -0.00064 0.001141 0.000664 -In 7.32426 1.47309 10.23863 0.001802 -0.000427 -0.001167 -In 1.4751 10.25475 7.30819 0.001141 -0.00064 0.000664 -In 1.47309 7.32426 10.23863 -0.000427 0.001802 -0.001167 -In 4.39452 4.39452 4.38116 -7.5e-5 -7.5e-5 -0.00043 -In 16.11027 13.17899 7.30587 0.000933 0.003232 0.000668 -In 13.17899 16.11027 7.30587 0.003232 0.000933 0.000668 -In 16.10776 7.3274 13.1587 0.001421 0.001575 0.002764 -In 13.19045 7.33109 16.10134 0.001266 0.000242 -0.000386 -In 7.3274 16.10776 13.1587 0.001575 0.001421 0.002764 -In 7.33109 13.19045 16.10134 0.000242 0.001266 -0.000386 -In 16.10656 10.26114 4.38929 -0.000771 -0.000313 0.0001 -In 16.10431 4.40567 10.236 0.00081 -0.000305 -0.001857 -In 10.26114 16.10656 4.38929 -0.000313 -0.000771 0.0001 -In 10.25552 4.39242 16.10126 -0.00037 -0.000563 -0.001129 -In 4.40567 16.10431 10.236 -0.000305 0.00081 -0.001857 -In 4.39242 10.25552 16.10126 -0.000563 -0.00037 -0.001129 -In 13.18447 10.2624 1.46031 0.000797 -0.000573 -0.000494 -In 10.2624 13.18447 1.46031 -0.000573 0.000797 -0.000494 -In 13.18234 1.4768 10.23712 0.001234 0.001343 -0.00211 -In 10.25677 1.47268 13.16499 -0.000664 0.000585 0.001273 -In 1.4768 13.18234 10.23712 0.001343 0.001234 -0.00211 -In 1.47268 10.25677 13.16499 0.000585 -0.000664 0.001273 -In 7.31842 4.38928 1.44543 0.000813 -0.000151 -0.000189 -In 7.32292 1.46461 4.38407 0.000456 0.001413 -0.000779 -In 4.38928 7.31842 1.44543 -0.000151 0.000813 -0.000189 -In 4.39959 1.4654 7.30492 -0.001317 0.001514 -0.000336 -In 1.46461 7.32292 4.38407 0.001413 0.000456 -0.000779 -In 1.4654 4.39959 7.30492 0.001514 -0.001317 -0.000336 -In 16.13099 13.19486 13.17869 0.000261 -0.000727 -0.000411 -In 13.19486 16.13099 13.17869 -0.000727 0.000261 -0.000411 -In 13.19665 13.19665 16.10268 -0.000225 -0.000225 0.000723 -In 16.1047 4.39736 4.383 0.001845 -0.000467 5.1e-5 -In 4.39736 16.1047 4.383 -0.000467 0.001845 5.1e-5 -In 4.39144 4.39144 16.08884 -9.4e-5 -9.4e-5 0.001564 -In 13.18979 4.39728 1.44794 0.001197 0.000688 -0.000971 -In 13.18808 1.47313 4.38213 0.001594 -0.000998 0.000173 -In 4.39728 13.18979 1.44794 0.000688 0.001197 -0.000971 -In 1.47313 13.18808 4.38213 -0.000998 0.001594 0.000173 -In 4.40052 1.46928 13.16373 0.000196 -0.001453 0.000906 -In 1.46928 4.40052 13.16373 -0.001453 0.000196 0.000906 -In 16.14657 16.14657 10.24624 -0.002807 -0.002807 -0.007379 -In 16.1174 10.26483 16.09931 -0.0007 -0.004678 -0.001266 -In 10.26483 16.1174 16.09931 -0.004678 -0.0007 -0.001266 -In 16.12191 7.324 1.44735 -0.001076 0.003445 0.000159 -In 16.10462 1.47644 7.30731 0.000374 0.000764 -0.000167 -In 7.324 16.12191 1.44735 0.003445 -0.001076 0.000159 -In 1.47644 16.10462 7.30731 0.000764 0.000374 -0.000167 -In 7.32343 1.46749 16.08762 0.003293 0.000395 -8.1e-5 -In 1.46749 7.32343 16.08762 0.000395 0.003293 -8.1e-5 -In 10.26307 1.44696 1.43772 -0.00477 0.003071 0.000662 -In 1.44696 10.26307 1.43772 0.003071 -0.00477 0.000662 -In 1.46874 1.46874 10.24112 0.001139 0.001139 -0.005893 -In 16.10921 16.10921 4.38441 -0.000324 -0.000324 0.000301 -In 16.11127 4.40107 16.08858 -0.000417 0.001294 -0.001199 -In 16.11104 13.18831 1.46304 -0.001256 0.000663 -0.000158 -In 4.40107 16.11127 16.08858 0.001294 -0.000417 -0.001199 -In 13.18831 16.11104 1.46304 0.000663 -0.001256 -0.000158 -In 16.11322 1.48258 13.16735 -0.000532 0.001559 -8.7e-5 -In 13.18973 1.48011 16.09356 -0.000915 0.000233 -0.001214 -In 1.48258 16.11322 13.16735 0.001559 -0.000532 -8.7e-5 -In 1.48011 13.18973 16.09356 0.000233 -0.000915 -0.001214 -In 4.39672 1.47009 1.45683 0.000204 0.001793 0.000223 -In 1.47009 4.39672 1.45683 0.001793 0.000204 0.000223 -In 1.47128 1.47128 4.38297 0.000353 0.000353 0.000155 -In 16.11557 16.11557 16.09578 -0.000319 -0.000319 -0.000198 -In 16.11078 1.47459 1.45717 0.000507 0.000293 -0.000133 -In 1.47459 16.11078 1.45717 0.000293 0.000507 -0.000133 -In 1.47457 1.47457 16.09077 0.000478 0.000478 -0.000724 -P 9.67131 9.67131 8.26458 -0.024282 -0.024282 0.011575 -P 8.14555 8.14555 8.26481 0.003429 0.003429 0.005814 -P 11.84413 11.84413 8.84681 0.02552 0.02552 -0.013006 -P 11.76953 8.78237 11.78933 0.003973 0.002568 0.001692 -P 8.78237 11.76953 11.78933 0.002568 0.003973 0.001692 -P 11.75898 8.78297 5.81077 0.005743 -1.3e-5 -0.014225 -P 11.71106 5.86523 8.7896 -0.004378 0.004941 -0.001716 -P 8.78297 11.75898 5.81077 -1.3e-5 0.005743 -0.014225 -P 8.80964 5.84365 11.7546 -0.00396 -0.003591 0.000121 -P 5.86523 11.71106 8.7896 0.004941 -0.004378 -0.001716 -P 5.84365 8.80964 11.7546 -0.003591 -0.00396 0.000121 -P 8.77338 5.76436 5.73975 0.013069 0.00157 -0.001298 -P 5.76436 8.77338 5.73975 0.00157 0.013069 -0.001298 -P 5.80245 5.80245 8.79718 -0.022514 -0.022514 -0.004927 -P 14.64579 8.80262 8.77681 -0.004879 -0.001992 -0.000614 -P 8.80262 14.64579 8.77681 -0.001992 -0.004879 -0.000614 -P 8.79306 8.79306 14.65881 -0.001128 -0.001128 -0.002176 -P 8.7903 8.7903 2.91414 0.000129 0.000129 0.003199 -P 8.78405 2.93721 8.7697 0.00181 0.002176 0.002203 -P 2.93721 8.78405 8.7697 0.002176 0.00181 0.002203 -P 14.66915 11.73718 11.72073 0.001948 -8.7e-5 -0.001183 -P 11.73718 14.66915 11.72073 -8.7e-5 0.001948 -0.001183 -P 11.73072 11.73072 14.649 -0.000414 -0.000414 -0.001613 -P 14.63443 11.71069 5.85741 -0.001132 -0.001596 -0.001111 -P 11.71069 14.63443 5.85741 -0.001596 -0.001132 -0.001111 -P 14.63569 5.87093 11.69434 0.000693 -0.002753 0.001568 -P 11.72907 5.85514 14.64876 -0.002271 0.000988 -0.003703 -P 5.87093 14.63569 11.69434 -0.002753 0.000693 0.001568 -P 5.85514 11.72907 14.64876 0.000988 -0.002271 -0.003703 -P 14.64404 5.86624 5.8411 0.000789 -0.000825 0.001071 -P 11.71656 11.71656 2.9289 0.000291 0.000291 -0.001557 -P 11.71676 2.93989 11.70077 -0.000334 -0.000321 0.00036 -P 5.86624 14.64404 5.8411 -0.000825 0.000789 0.001071 -P 5.85985 5.85985 14.63754 0.000306 0.000306 6.0e-5 -P 2.93989 11.71676 11.70077 -0.000321 -0.000334 0.00036 -P 11.72903 5.85401 2.90774 0.000989 0.000947 -0.003518 -P 11.71939 2.9337 5.8398 -0.000576 -0.001401 0.000896 -P 5.85401 11.72903 2.90774 0.000947 0.000989 -0.003518 -P 2.9337 11.71939 5.8398 -0.001401 -0.000576 0.000896 -P 5.85976 2.93392 11.70383 -6.5e-5 -0.002533 0.000271 -P 2.93392 5.85976 11.70383 -0.002533 -6.5e-5 0.000271 -P 5.85113 5.85113 2.90391 0.002158 0.002158 0.002605 -P 5.86018 2.93232 5.84354 0.000899 0.000173 0.000832 -P 2.93232 5.86018 5.84354 0.000173 0.000899 0.000832 -P 14.71029 14.71029 8.75949 -0.000607 -0.000607 0.005278 -P 14.67001 8.78807 14.64912 -0.001201 0.003799 -0.001082 -P 8.78807 14.67001 14.64912 0.003799 -0.001201 -0.001082 -P 14.67125 8.79967 2.89741 0.000264 -0.002079 -0.000197 -P 14.64178 2.94179 8.77099 -0.003647 0.001229 -0.000654 -P 8.79967 14.67125 2.89741 -0.002079 0.000264 -0.000197 -P 8.7954 2.92665 14.63813 -0.003394 0.000695 -0.000996 -P 2.94179 14.64178 8.77099 0.001229 -0.003647 -0.000654 -P 2.92665 8.7954 14.63813 0.000695 -0.003394 -0.000996 -P 8.77575 2.89019 2.87563 0.004423 0.00112 0.001539 -P 2.89019 8.77575 2.87563 0.00112 0.004423 0.001539 -P 2.91004 2.91004 8.75857 -0.000201 -0.000201 0.006592 -P 0.01334 11.71959 8.77342 -0.000202 -0.001201 0.001577 -P 0.01189 8.79281 11.70011 -0.000645 -0.000916 -7.5e-5 -P 11.71959 0.01334 8.77342 -0.001201 -0.000202 0.001577 -P 8.79281 0.01189 11.70011 -0.000916 -0.000645 -7.5e-5 -P 11.72379 8.79183 0.00122 -0.00096 0.001077 -0.0011 -P 8.79183 11.72379 0.00122 0.001077 -0.00096 -0.0011 -P 0.00814 8.79208 5.8483 -0.000885 -0.001178 0.001561 -P 0.00742 5.86643 8.77166 -0.000792 -0.00023 0.002168 -P 8.79208 0.00814 5.8483 -0.001178 -0.000885 0.001561 -P 5.86643 0.00742 8.77166 -0.00023 -0.000792 0.002168 -P 8.79108 5.85828 17.55955 -0.001276 0.000455 -0.000668 -P 5.85828 8.79108 17.55955 0.000455 -0.001276 -0.000668 -P 14.65535 14.65535 14.63175 -0.000739 -0.000739 0.000459 -P 14.64451 14.64451 2.92661 0.000728 0.000728 -0.00224 -P 14.64666 2.94266 14.62613 0.000578 -0.002128 0.000799 -P 2.94266 14.64666 14.62613 -0.002128 0.000578 0.000799 -P 14.64597 2.93657 2.91703 -0.000843 -0.000729 0.001417 -P 2.93657 14.64597 2.91703 -0.000729 -0.000843 0.001417 -P 2.93311 2.93311 14.62061 0.000135 0.000135 0.001691 -P 2.93267 2.93267 2.91763 -0.000118 -0.000118 0.000616 -P 0.02325 14.65368 11.70265 0.000125 -0.001366 0.000855 -P 0.0219 11.72315 14.63586 -0.000891 0.001184 -0.001706 -P 14.65368 0.02325 11.70265 -0.001366 0.000125 0.000855 -P 14.65144 11.72483 17.56056 -0.002152 0.000374 -0.000153 -P 11.72315 0.0219 14.63586 0.001184 -0.000891 -0.001706 -P 11.72483 14.65144 17.56056 0.000374 -0.002152 -0.000153 -P 0.01069 14.64556 5.8445 0.000455 -0.001729 -0.000385 -P 14.64556 0.01069 5.8445 -0.001729 0.000455 -0.000385 -P 0.00684 5.86324 14.62245 -0.000534 -0.001933 0.000243 -P 14.65366 5.86212 17.55366 -0.00206 -0.001219 0.000321 -P 0.0084 11.7227 2.92409 -0.0011 7.0e-6 0.00126 -P 5.86324 0.00684 14.62245 -0.001933 -0.000534 0.000243 -P 5.86212 14.65366 17.55366 -0.001219 -0.00206 0.000321 -P 11.7227 0.0084 2.92409 7.0e-6 -0.0011 0.00126 -P 0.00878 2.94124 11.69682 -0.000914 -0.001267 0.003167 -P 11.72278 2.93117 17.55723 0.000239 0.000296 -0.001104 -P 0.007 5.85809 2.91986 0.000551 0.00011 0.001758 -P 2.94124 0.00878 11.69682 -0.001267 -0.000914 0.003167 -P 0.0063 2.93489 5.84207 -0.000404 0.001202 0.001089 -P 2.93117 11.72278 17.55723 0.000296 0.000239 -0.001104 -P 5.85809 0.007 2.91986 0.00011 0.000551 0.001758 -P 2.93489 0.0063 5.84207 0.001202 -0.000404 0.001089 -P 5.85562 2.92746 17.54606 -0.000529 0.001222 0.001412 -P 2.92746 5.85562 17.54606 0.001222 -0.000529 0.001412 -P 0.02484 0.02484 8.76194 -0.000446 -0.000446 0.004405 -P 0.00816 8.7883 17.54239 -0.000392 0.000454 0.000504 -P 8.7883 0.00816 17.54239 0.000454 -0.000392 0.000504 -P 0.01382 0.01382 14.62618 -0.00049 -0.00049 0.001657 -P 0.01295 14.64784 17.5568 -0.000748 0.000297 0.000239 -P 14.64784 0.01295 17.5568 0.000297 -0.000748 0.000239 -P 0.00971 0.00971 2.91931 6.4e-5 6.4e-5 0.000598 -P 0.00974 2.93619 17.552 -0.000112 -0.001417 0.0011 -P 2.93619 0.00974 17.552 -0.001417 -0.000112 0.0011 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20698964 stress="-6.09644 0.14409 0.14409 0.14409 -6.09644 0.14409 0.14409 0.14409 -6.09644" pbc="T T T" -In 10.1623 10.1623 10.1623 0.016562 0.016562 0.016562 -In 10.54636 7.26377 7.26377 -0.09833 0.011043 0.011043 -In 7.26377 10.54636 7.26377 0.011043 -0.09833 0.011043 -In 7.26377 7.26377 10.54636 0.011043 0.011043 -0.09833 -In 13.22595 10.27699 7.31462 0.001247 -0.00441 -0.006066 -In 13.22595 7.31462 10.27699 0.001247 -0.006066 -0.00441 -In 10.27699 13.22595 7.31462 -0.00441 0.001247 -0.006066 -In 10.27699 7.31462 13.22595 -0.00441 -0.006066 0.001247 -In 7.31462 13.22595 10.27699 -0.006066 0.001247 -0.00441 -In 7.31462 10.27699 13.22595 -0.006066 -0.00441 0.001247 -In 10.26521 10.26521 4.42317 -0.015341 -0.015341 0.000723 -In 10.26521 4.42317 10.26521 -0.015341 0.000723 -0.015341 -In 4.42317 10.26521 10.26521 0.000723 -0.015341 -0.015341 -In 7.29666 7.29666 4.35285 0.001283 0.001283 -0.014235 -In 7.29666 4.35285 7.29666 0.001283 -0.014235 0.001283 -In 4.35285 7.29666 7.29666 -0.014235 0.001283 0.001283 -In 13.15137 13.15137 10.25704 -0.000944 -0.000944 -0.002276 -In 13.15137 10.25704 13.15137 -0.000944 -0.002276 -0.000944 -In 10.25704 13.15137 13.15137 -0.002276 -0.000944 -0.000944 -In 13.22307 7.32809 4.34725 -0.001987 0.006622 0.004536 -In 13.22307 4.34725 7.32809 -0.001987 0.004536 0.006622 -In 7.32809 13.22307 4.34725 0.006622 -0.001987 0.004536 -In 4.34725 13.22307 7.32809 0.004536 -0.001987 0.006622 -In 7.32809 4.34725 13.22307 0.006622 0.004536 -0.001987 -In 4.34725 7.32809 13.22307 0.004536 0.006622 -0.001987 -In 10.22345 4.35618 4.35618 0.001549 -0.0012 -0.0012 -In 4.35618 10.22345 4.35618 -0.0012 0.001549 -0.0012 -In 4.35618 4.35618 10.22345 -0.0012 -0.0012 0.001549 -In 16.11161 10.24949 10.24949 -0.002542 -0.003565 -0.003565 -In 10.24949 16.11161 10.24949 -0.003565 -0.002542 -0.003565 -In 10.24949 10.24949 16.11161 -0.003565 -0.003565 -0.002542 -In 16.10896 7.31629 7.31629 0.000645 0.002175 0.002175 -In 13.18241 13.18241 4.3877 -0.001488 -0.001488 0.004259 -In 13.18241 4.3877 13.18241 -0.001488 0.004259 -0.001488 -In 7.31629 16.10896 7.31629 0.002175 0.000645 0.002175 -In 7.31629 7.31629 16.10896 0.002175 0.002175 0.000645 -In 4.3877 13.18241 13.18241 0.004259 -0.001488 -0.001488 -In 10.24895 7.31759 1.46203 -0.001635 0.002222 0.000679 -In 7.31759 10.24895 1.46203 0.002222 -0.001635 0.000679 -In 10.24895 1.46203 7.31759 -0.001635 0.000679 0.002222 -In 7.31759 1.46203 10.24895 0.002222 0.000679 -0.001635 -In 1.46203 10.24895 7.31759 0.000679 -0.001635 0.002222 -In 1.46203 7.31759 10.24895 0.000679 0.002222 -0.001635 -In 4.39588 4.39588 4.39588 -0.006708 -0.006708 -0.006708 -In 16.11029 13.18769 7.31851 -0.001148 -0.005245 -0.001548 -In 13.18769 16.11029 7.31851 -0.005245 -0.001148 -0.001548 -In 16.11029 7.31851 13.18769 -0.001148 -0.001548 -0.005245 -In 13.18769 7.31851 16.11029 -0.005245 -0.001548 -0.001148 -In 7.31851 16.11029 13.18769 -0.001548 -0.001148 -0.005245 -In 7.31851 13.18769 16.11029 -0.001548 -0.005245 -0.001148 -In 16.11015 10.25051 4.38552 -0.002359 0.000377 0.006316 -In 16.11015 4.38552 10.25051 -0.002359 0.006316 0.000377 -In 10.25051 16.11015 4.38552 0.000377 -0.002359 0.006316 -In 10.25051 4.38552 16.11015 0.000377 0.006316 -0.002359 -In 4.38552 16.11015 10.25051 0.006316 -0.002359 0.000377 -In 4.38552 10.25051 16.11015 0.006316 0.000377 -0.002359 -In 13.17097 10.24927 1.47162 -0.001559 -0.006457 0.004523 -In 10.24927 13.17097 1.47162 -0.006457 -0.001559 0.004523 -In 13.17097 1.47162 10.24927 -0.001559 0.004523 -0.006457 -In 10.24927 1.47162 13.17097 -0.006457 0.004523 -0.001559 -In 1.47162 13.17097 10.24927 0.004523 -0.001559 -0.006457 -In 1.47162 10.24927 13.17097 0.004523 -0.006457 -0.001559 -In 7.31244 4.37733 1.45637 -0.00016 0.005089 0.003235 -In 7.31244 1.45637 4.37733 -0.00016 0.003235 0.005089 -In 4.37733 7.31244 1.45637 0.005089 -0.00016 0.003235 -In 4.37733 1.45637 7.31244 0.005089 0.003235 -0.00016 -In 1.45637 7.31244 4.37733 0.003235 -0.00016 0.005089 -In 1.45637 4.37733 7.31244 0.003235 0.005089 -0.00016 -In 16.09452 13.17185 13.17185 0.004244 -0.001917 -0.001917 -In 13.17185 16.09452 13.17185 -0.001917 0.004244 -0.001917 -In 13.17185 13.17185 16.09452 -0.001917 -0.001917 0.004244 -In 16.10729 4.38687 4.38687 0.000379 0.001174 0.001174 -In 4.38687 16.10729 4.38687 0.001174 0.000379 0.001174 -In 4.38687 4.38687 16.10729 0.001174 0.001174 0.000379 -In 13.17459 4.3855 1.45716 -0.000617 -4.8e-5 -0.000431 -In 13.17459 1.45716 4.3855 -0.000617 -0.000431 -4.8e-5 -In 4.3855 13.17459 1.45716 -4.8e-5 -0.000617 -0.000431 -In 1.45716 13.17459 4.3855 -0.000431 -0.000617 -4.8e-5 -In 4.3855 1.45716 13.17459 -4.8e-5 -0.000431 -0.000617 -In 1.45716 4.3855 13.17459 -0.000431 -4.8e-5 -0.000617 -In 16.0875 16.0875 10.24801 0.001736 0.001736 -0.002493 -In 16.0875 10.24801 16.0875 0.001736 -0.002493 0.001736 -In 10.24801 16.0875 16.0875 -0.002493 0.001736 0.001736 -In 16.11106 7.32003 1.45203 -0.001167 0.003182 0.001271 -In 16.11106 1.45203 7.32003 -0.001167 0.001271 0.003182 -In 7.32003 16.11106 1.45203 0.003182 -0.001167 0.001271 -In 1.45203 16.11106 7.32003 0.001271 -0.001167 0.003182 -In 7.32003 1.45203 16.11106 0.003182 0.001271 -0.001167 -In 1.45203 7.32003 16.11106 0.001271 0.003182 -0.001167 -In 10.25035 1.45111 1.45111 -0.001949 0.001947 0.001947 -In 1.45111 10.25035 1.45111 0.001947 -0.001949 0.001947 -In 1.45111 1.45111 10.25035 0.001947 0.001947 -0.001949 -In 16.10056 16.10056 4.38587 -0.001779 -0.001779 -0.001323 -In 16.10056 4.38587 16.10056 -0.001779 -0.001323 -0.001779 -In 16.09594 13.17275 1.45869 -0.001604 -0.000186 0.002289 -In 13.17275 16.09594 1.45869 -0.000186 -0.001604 0.002289 -In 4.38587 16.10056 16.10056 -0.001323 -0.001779 -0.001779 -In 16.09594 1.45869 13.17275 -0.001604 0.002289 -0.000186 -In 13.17275 1.45869 16.09594 -0.000186 0.002289 -0.001604 -In 1.45869 16.09594 13.17275 0.002289 -0.001604 -0.000186 -In 1.45869 13.17275 16.09594 0.002289 -0.000186 -0.001604 -In 4.38701 1.46524 1.46524 -0.002656 -0.000754 -0.000754 -In 1.46524 4.38701 1.46524 -0.000754 -0.002656 -0.000754 -In 1.46524 1.46524 4.38701 -0.000754 -0.000754 -0.002656 -In 16.09758 16.09758 16.09758 0.000436 0.000436 0.000436 -In 16.09814 1.46146 1.46146 0.000418 -0.000188 -0.000188 -In 1.46146 16.09814 1.46146 -0.000188 0.000418 -0.000188 -In 1.46146 1.46146 16.09814 -0.000188 -0.000188 0.000418 -P 7.99405 7.99405 7.99405 0.030098 0.030098 0.030098 -P 11.79647 8.79415 8.79415 -0.005664 0.001094 0.001094 -P 8.79415 11.79647 8.79415 0.001094 -0.005664 0.001094 -P 8.79415 8.79415 11.79647 0.001094 0.001094 -0.005664 -P 8.72554 8.72554 5.88942 0.001244 0.001244 0.045571 -P 8.72554 5.88942 8.72554 0.001244 0.045571 0.001244 -P 5.88942 8.72554 8.72554 0.045571 0.001244 0.001244 -P 11.65222 11.65222 11.65222 0.006835 0.006835 0.006835 -P 11.72703 11.72703 5.87526 0.003031 0.003031 0.004479 -P 11.72703 5.87526 11.72703 0.003031 0.004479 0.003031 -P 5.87526 11.72703 11.72703 0.004479 0.003031 0.003031 -P 11.81255 5.75819 5.75819 -0.007786 0.005267 0.005267 -P 5.75819 11.81255 5.75819 0.005267 -0.007786 0.005267 -P 5.75819 5.75819 11.81255 0.005267 0.005267 -0.007786 -P 5.85738 5.85738 5.85738 0.000764 0.000764 0.000764 -P 14.65877 11.72937 8.79409 -0.001178 -0.001324 0.005195 -P 14.65877 8.79409 11.72937 -0.001178 0.005195 -0.001324 -P 11.72937 14.65877 8.79409 -0.001324 -0.001178 0.005195 -P 11.72937 8.79409 14.65877 -0.001324 0.005195 -0.001178 -P 8.79409 14.65877 11.72937 0.005195 -0.001178 -0.001324 -P 8.79409 11.72937 14.65877 0.005195 -0.001324 -0.001178 -P 14.6507 8.78284 5.84939 -0.001185 -0.000416 0.00019 -P 14.6507 5.84939 8.78284 -0.001185 0.00019 -0.000416 -P 8.78284 14.6507 5.84939 -0.000416 -0.001185 0.00019 -P 5.84939 14.6507 8.78284 0.00019 -0.001185 -0.000416 -P 8.78284 5.84939 14.6507 -0.000416 0.00019 -0.001185 -P 5.84939 8.78284 14.6507 0.00019 -0.000416 -0.001185 -P 11.70017 8.78206 2.94082 0.003623 0.004068 0.004807 -P 8.78206 11.70017 2.94082 0.004068 0.003623 0.004807 -P 11.70017 2.94082 8.78206 0.003623 0.004807 0.004068 -P 8.78206 2.94082 11.70017 0.004068 0.004807 0.003623 -P 2.94082 11.70017 8.78206 0.004807 0.003623 0.004068 -P 2.94082 8.78206 11.70017 0.004807 0.004068 0.003623 -P 8.78087 5.84535 2.90951 -0.001299 -0.004994 0.000707 -P 8.78087 2.90951 5.84535 -0.001299 0.000707 -0.004994 -P 5.84535 8.78087 2.90951 -0.004994 -0.001299 0.000707 -P 5.84535 2.90951 8.78087 -0.004994 0.000707 -0.001299 -P 2.90951 8.78087 5.84535 0.000707 -0.001299 -0.004994 -P 2.90951 5.84535 8.78087 0.000707 -0.004994 -0.001299 -P 14.62259 14.62259 11.70723 -0.003605 -0.003605 -0.001003 -P 14.62259 11.70723 14.62259 -0.003605 -0.001003 -0.003605 -P 11.70723 14.62259 14.62259 -0.001003 -0.003605 -0.003605 -P 0.00483 8.78249 8.78249 0.002875 0.000876 0.000876 -P 14.64178 14.64178 5.85549 0.001879 0.001879 0.002329 -P 14.64178 5.85549 14.64178 0.001879 0.002329 0.001879 -P 8.78249 0.00483 8.78249 0.000876 0.002875 0.000876 -P 8.78249 8.78249 0.00483 0.000876 0.000876 0.002875 -P 5.85549 14.64178 14.64178 0.002329 0.001879 0.001879 -P 14.63804 11.7102 2.93022 0.001493 0.002277 0.000858 -P 11.7102 14.63804 2.93022 0.002277 0.001493 0.000858 -P 14.63804 2.93022 11.7102 0.001493 0.000858 0.002277 -P 11.7102 2.93022 14.63804 0.002277 0.000858 0.001493 -P 2.93022 14.63804 11.7102 0.000858 0.001493 0.002277 -P 14.65902 5.84352 2.90337 -0.001443 -0.002802 0.001459 -P 2.93022 11.7102 14.63804 0.000858 0.002277 0.001493 -P 14.65902 2.90337 5.84352 -0.001443 0.001459 -0.002802 -P 5.84352 14.65902 2.90337 -0.002802 -0.001443 0.001459 -P 2.90337 14.65902 5.84352 0.001459 -0.001443 -0.002802 -P 5.84352 2.90337 14.65902 -0.002802 0.001459 -0.001443 -P 2.90337 5.84352 14.65902 0.001459 -0.002802 -0.001443 -P 11.7143 2.91239 2.91239 0.002682 -0.000884 -0.000884 -P 2.91239 11.7143 2.91239 -0.000884 0.002682 -0.000884 -P 2.91239 2.91239 11.7143 -0.000884 -0.000884 0.002682 -P 5.84888 2.92764 2.92764 0.000601 -0.000958 -0.000958 -P 2.92764 5.84888 2.92764 -0.000958 0.000601 -0.000958 -P 2.92764 2.92764 5.84888 -0.000958 -0.000958 0.000601 -P 0.00842 11.71212 11.71212 -0.000171 0.004101 0.004101 -P 11.71212 0.00842 11.71212 0.004101 -0.000171 0.004101 -P 11.71212 11.71212 0.00842 0.004101 0.004101 -0.000171 -P 0.0027 11.71383 5.85691 0.00108 0.000549 -0.000758 -P 0.0027 5.85691 11.71383 0.00108 -0.000758 0.000549 -P 11.71383 0.0027 5.85691 0.000549 0.00108 -0.000758 -P 11.71383 5.85691 0.0027 0.000549 -0.000758 0.00108 -P 5.85691 0.0027 11.71383 -0.000758 0.00108 0.000549 -P 0.00276 5.85166 5.85166 -0.000511 -0.00238 -0.00238 -P 5.85691 11.71383 0.0027 -0.000758 0.000549 0.00108 -P 5.85166 0.00276 5.85166 -0.00238 -0.000511 -0.00238 -P 5.85166 5.85166 0.00276 -0.00238 -0.00238 -0.000511 -P 0.00867 14.63851 8.78715 0.000253 0.000527 0.005095 -P 14.63851 0.00867 8.78715 0.000527 0.000253 0.005095 -P 0.00867 8.78715 14.63851 0.000253 0.005095 0.000527 -P 14.63851 8.78715 0.00867 0.000527 0.005095 0.000253 -P 8.78715 0.00867 14.63851 0.005095 0.000253 0.000527 -P 8.78715 14.63851 0.00867 0.005095 0.000527 0.000253 -P 0.00146 8.78366 2.92092 -0.001812 0.000745 -0.003446 -P 0.00146 2.92092 8.78366 -0.001812 -0.003446 0.000745 -P 8.78366 0.00146 2.92092 0.000745 -0.001812 -0.003446 -P 2.92092 0.00146 8.78366 -0.003446 -0.001812 0.000745 -P 8.78366 2.92092 0.00146 0.000745 -0.003446 -0.001812 -P 2.92092 8.78366 0.00146 -0.003446 0.000745 -0.001812 -P 17.5578 14.63352 14.63352 -0.001951 -0.000395 -0.000395 -P 14.63352 17.5578 14.63352 -0.000395 -0.001951 -0.000395 -P 14.63352 14.63352 17.5578 -0.000395 -0.000395 -0.001951 -P 17.55796 14.6354 2.92195 -1.8e-5 -0.000211 -0.00093 -P 14.6354 17.55796 2.92195 -0.000211 -1.8e-5 -0.00093 -P 17.55796 2.92195 14.6354 -1.8e-5 -0.00093 -0.000211 -P 14.6354 2.92195 17.55796 -0.000211 -0.00093 -1.8e-5 -P 2.92195 17.55796 14.6354 -0.00093 -1.8e-5 -0.000211 -P 2.92195 14.6354 17.55796 -0.00093 -0.000211 -1.8e-5 -P 0.00201 2.92328 2.92328 -0.002381 -0.001553 -0.001553 -P 2.92328 0.00201 2.92328 -0.001553 -0.002381 -0.001553 -P 2.92328 2.92328 0.00201 -0.001553 -0.001553 -0.002381 -P 17.55072 17.55072 11.71026 -0.001323 -0.001323 -0.000315 -P 17.55072 11.71026 17.55072 -0.001323 -0.000315 -0.001323 -P 11.71026 17.55072 17.55072 -0.000315 -0.001323 -0.001323 -P 0.00201 0.00201 5.84693 -0.000772 -0.000772 0.000306 -P 0.00201 5.84693 0.00201 -0.000772 0.000306 -0.000772 -P 5.84693 0.00201 0.00201 0.000306 -0.000772 -0.000772 -P 17.56019 17.56019 17.56019 -0.001201 -0.001201 -0.001201 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21049919 stress="-6.01851 0.10395 0.10395 0.10395 -6.01851 0.10395 0.10395 0.10395 -6.01851" pbc="T T T" -In 10.17085 10.17085 10.17085 0.004366 0.004366 0.004366 -In 10.53244 7.26668 7.26668 -0.000358 0.000788 0.000788 -In 7.26668 10.53244 7.26668 0.000788 -0.000358 0.000788 -In 7.26668 7.26668 10.53244 0.000788 0.000788 -0.000358 -In 13.22359 10.27404 7.31451 0.001521 0.00102 -0.000636 -In 13.22359 7.31451 10.27404 0.001521 -0.000636 0.00102 -In 10.27404 13.22359 7.31451 0.00102 0.001521 -0.000636 -In 10.27404 7.31451 13.22359 0.00102 -0.000636 0.001521 -In 7.31451 13.22359 10.27404 -0.000636 0.001521 0.00102 -In 7.31451 10.27404 13.22359 -0.000636 0.00102 0.001521 -In 10.26172 10.26172 4.42584 -0.000364 -0.000364 -9.6e-5 -In 10.26172 4.42584 10.26172 -0.000364 -9.6e-5 -0.000364 -In 4.42584 10.26172 10.26172 -9.6e-5 -0.000364 -0.000364 -In 7.29503 7.29503 4.3502 0.000485 0.000485 -0.00109 -In 7.29503 4.3502 7.29503 0.000485 -0.00109 0.000485 -In 4.3502 7.29503 7.29503 -0.00109 0.000485 0.000485 -In 13.15278 13.15278 10.25503 0.000452 0.000452 -0.000422 -In 13.15278 10.25503 13.15278 0.000452 -0.000422 0.000452 -In 10.25503 13.15278 13.15278 -0.000422 0.000452 0.000452 -In 13.2206 7.32833 4.35101 0.001381 0.000302 -0.000158 -In 13.2206 4.35101 7.32833 0.001381 -0.000158 0.000302 -In 7.32833 13.2206 4.35101 0.000302 0.001381 -0.000158 -In 4.35101 13.2206 7.32833 -0.000158 0.001381 0.000302 -In 7.32833 4.35101 13.2206 0.000302 -0.000158 0.001381 -In 4.35101 7.32833 13.2206 -0.000158 0.000302 0.001381 -In 10.22597 4.35669 4.35669 -0.000835 -0.000416 -0.000416 -In 4.35669 10.22597 4.35669 -0.000416 -0.000835 -0.000416 -In 4.35669 4.35669 10.22597 -0.000416 -0.000416 -0.000835 -In 16.11192 10.24947 10.24947 0.000807 -0.000231 -0.000231 -In 10.24947 16.11192 10.24947 -0.000231 0.000807 -0.000231 -In 10.24947 10.24947 16.11192 -0.000231 -0.000231 0.000807 -In 16.11025 7.31708 7.31708 0.000824 -0.000286 -0.000286 -In 13.18176 13.18176 4.39031 -0.000192 -0.000192 0.000749 -In 13.18176 4.39031 13.18176 -0.000192 0.000749 -0.000192 -In 7.31708 16.11025 7.31708 -0.000286 0.000824 -0.000286 -In 7.31708 7.31708 16.11025 -0.000286 -0.000286 0.000824 -In 4.39031 13.18176 13.18176 0.000749 -0.000192 -0.000192 -In 10.24948 7.31846 1.46359 -0.000106 -0.000814 0.000161 -In 7.31846 10.24948 1.46359 -0.000814 -0.000106 0.000161 -In 10.24948 1.46359 7.31846 -0.000106 0.000161 -0.000814 -In 7.31846 1.46359 10.24948 -0.000814 0.000161 -0.000106 -In 1.46359 10.24948 7.31846 0.000161 -0.000106 -0.000814 -In 1.46359 7.31846 10.24948 0.000161 -0.000814 -0.000106 -In 4.39407 4.39407 4.39407 -0.00189 -0.00189 -0.00189 -In 16.10967 13.18578 7.31938 0.001291 0.0002 -0.00042 -In 13.18578 16.10967 7.31938 0.0002 0.001291 -0.00042 -In 16.10967 7.31938 13.18578 0.001291 -0.00042 0.0002 -In 13.18578 7.31938 16.10967 0.0002 -0.00042 0.001291 -In 7.31938 16.10967 13.18578 -0.00042 0.001291 0.0002 -In 7.31938 13.18578 16.10967 -0.00042 0.0002 0.001291 -In 16.10983 10.25075 4.38711 0.000291 -0.000609 0.00091 -In 16.10983 4.38711 10.25075 0.000291 0.00091 -0.000609 -In 10.25075 16.10983 4.38711 -0.000609 0.000291 0.00091 -In 10.25075 4.38711 16.10983 -0.000609 0.00091 0.000291 -In 4.38711 16.10983 10.25075 0.00091 0.000291 -0.000609 -In 4.38711 10.25075 16.10983 0.00091 -0.000609 0.000291 -In 13.17061 10.24862 1.4739 0.000159 -8.3e-5 0.000463 -In 10.24862 13.17061 1.4739 -8.3e-5 0.000159 0.000463 -In 13.17061 1.4739 10.24862 0.000159 0.000463 -8.3e-5 -In 10.24862 1.4739 13.17061 -8.3e-5 0.000463 0.000159 -In 1.4739 13.17061 10.24862 0.000463 0.000159 -8.3e-5 -In 1.4739 10.24862 13.17061 0.000463 -8.3e-5 0.000159 -In 7.3125 4.37778 1.45661 -0.00074 -0.000525 -0.00089 -In 7.3125 1.45661 4.37778 -0.00074 -0.00089 -0.000525 -In 4.37778 7.3125 1.45661 -0.000525 -0.00074 -0.00089 -In 4.37778 1.45661 7.3125 -0.000525 -0.00089 -0.00074 -In 1.45661 7.3125 4.37778 -0.00089 -0.00074 -0.000525 -In 1.45661 4.37778 7.3125 -0.00089 -0.000525 -0.00074 -In 16.09507 13.17102 13.17102 0.000992 -0.000498 -0.000498 -In 13.17102 16.09507 13.17102 -0.000498 0.000992 -0.000498 -In 13.17102 13.17102 16.09507 -0.000498 -0.000498 0.000992 -In 16.10646 4.3868 4.3868 0.000823 0.001122 0.001122 -In 4.3868 16.10646 4.3868 0.001122 0.000823 0.001122 -In 4.3868 4.3868 16.10646 0.001122 0.001122 0.000823 -In 13.17511 4.38572 1.45703 -0.000893 5.2e-5 0.000524 -In 13.17511 1.45703 4.38572 -0.000893 0.000524 5.2e-5 -In 4.38572 13.17511 1.45703 5.2e-5 -0.000893 0.000524 -In 1.45703 13.17511 4.38572 0.000524 -0.000893 5.2e-5 -In 4.38572 1.45703 13.17511 5.2e-5 0.000524 -0.000893 -In 1.45703 4.38572 13.17511 0.000524 5.2e-5 -0.000893 -In 16.08764 16.08764 10.24819 0.001545 0.001545 -0.001483 -In 16.08764 10.24819 16.08764 0.001545 -0.001483 0.001545 -In 10.24819 16.08764 16.08764 -0.001483 0.001545 0.001545 -In 16.10943 7.32055 1.45268 0.000445 0.000176 -0.000583 -In 16.10943 1.45268 7.32055 0.000445 -0.000583 0.000176 -In 7.32055 16.10943 1.45268 0.000176 0.000445 -0.000583 -In 1.45268 16.10943 7.32055 -0.000583 0.000445 0.000176 -In 7.32055 1.45268 16.10943 0.000176 -0.000583 0.000445 -In 1.45268 7.32055 16.10943 -0.000583 0.000176 0.000445 -In 10.24966 1.45137 1.45137 -0.000482 0.000391 0.000391 -In 1.45137 10.24966 1.45137 0.000391 -0.000482 0.000391 -In 1.45137 1.45137 10.24966 0.000391 0.000391 -0.000482 -In 16.09991 16.09991 4.38607 0.000376 0.000376 0.000826 -In 16.09991 4.38607 16.09991 0.000376 0.000826 0.000376 -In 16.09522 13.17228 1.45899 0.00026 -0.000368 0.000351 -In 13.17228 16.09522 1.45899 -0.000368 0.00026 0.000351 -In 4.38607 16.09991 16.09991 0.000826 0.000376 0.000376 -In 16.09522 1.45899 13.17228 0.00026 0.000351 -0.000368 -In 13.17228 1.45899 16.09522 -0.000368 0.000351 0.00026 -In 1.45899 16.09522 13.17228 0.000351 0.00026 -0.000368 -In 1.45899 13.17228 16.09522 0.000351 -0.000368 0.00026 -In 4.38652 1.46416 1.46416 0.000807 -0.000225 -0.000225 -In 1.46416 4.38652 1.46416 -0.000225 0.000807 -0.000225 -In 1.46416 1.46416 4.38652 -0.000225 -0.000225 0.000807 -In 16.09715 16.09715 16.09715 -0.000345 -0.000345 -0.000345 -In 16.0977 1.46094 1.46094 -2.2e-5 -5.7e-5 -5.7e-5 -In 1.46094 16.0977 1.46094 -5.7e-5 -2.2e-5 -5.7e-5 -In 1.46094 1.46094 16.0977 -5.7e-5 -5.7e-5 -2.2e-5 -P 7.99859 7.99859 7.99859 -0.006583 -0.006583 -0.006583 -P 11.7919 8.79446 8.79446 -0.000718 -0.000759 -0.000759 -P 8.79446 11.7919 8.79446 -0.000759 -0.000718 -0.000759 -P 8.79446 8.79446 11.7919 -0.000759 -0.000759 -0.000718 -P 8.72324 8.72324 5.89138 -0.0012 -0.0012 -0.003004 -P 8.72324 5.89138 8.72324 -0.0012 -0.003004 -0.0012 -P 5.89138 8.72324 8.72324 -0.003004 -0.0012 -0.0012 -P 11.65748 11.65748 11.65748 0.004346 0.004346 0.004346 -P 11.72561 11.72561 5.87597 -0.000519 -0.000519 0.000412 -P 11.72561 5.87597 11.72561 -0.000519 0.000412 -0.000519 -P 5.87597 11.72561 11.72561 0.000412 -0.000519 -0.000519 -P 11.80636 5.76337 5.76337 -0.001583 0.001396 0.001396 -P 5.76337 11.80636 5.76337 0.001396 -0.001583 0.001396 -P 5.76337 5.76337 11.80636 0.001396 0.001396 -0.001583 -P 5.85628 5.85628 5.85628 -0.002587 -0.002587 -0.002587 -P 14.65749 11.72704 8.79379 -0.000929 0.000296 0.001575 -P 14.65749 8.79379 11.72704 -0.000929 0.001575 0.000296 -P 11.72704 14.65749 8.79379 0.000296 -0.000929 0.001575 -P 11.72704 8.79379 14.65749 0.000296 0.001575 -0.000929 -P 8.79379 14.65749 11.72704 0.001575 -0.000929 0.000296 -P 8.79379 11.72704 14.65749 0.001575 0.000296 -0.000929 -P 14.65074 8.78236 5.8503 0.001527 0.000656 0.001149 -P 14.65074 5.8503 8.78236 0.001527 0.001149 0.000656 -P 8.78236 14.65074 5.8503 0.000656 0.001527 0.001149 -P 5.8503 14.65074 8.78236 0.001149 0.001527 0.000656 -P 8.78236 5.8503 14.65074 0.000656 0.001149 0.001527 -P 5.8503 8.78236 14.65074 0.001149 0.000656 0.001527 -P 11.69988 8.78251 2.94349 0.000196 0.000476 -0.000293 -P 8.78251 11.69988 2.94349 0.000476 0.000196 -0.000293 -P 11.69988 2.94349 8.78251 0.000196 -0.000293 0.000476 -P 8.78251 2.94349 11.69988 0.000476 -0.000293 0.000196 -P 2.94349 11.69988 8.78251 -0.000293 0.000196 0.000476 -P 2.94349 8.78251 11.69988 -0.000293 0.000476 0.000196 -P 8.78177 5.84437 2.90999 -0.000641 -0.000256 -0.001914 -P 8.78177 2.90999 5.84437 -0.000641 -0.001914 -0.000256 -P 5.84437 8.78177 2.90999 -0.000256 -0.000641 -0.001914 -P 5.84437 2.90999 8.78177 -0.000256 -0.001914 -0.000641 -P 2.90999 8.78177 5.84437 -0.001914 -0.000641 -0.000256 -P 2.90999 5.84437 8.78177 -0.001914 -0.000256 -0.000641 -P 14.62254 14.62254 11.70714 0.000103 0.000103 -0.000568 -P 14.62254 11.70714 14.62254 0.000103 -0.000568 0.000103 -P 11.70714 14.62254 14.62254 -0.000568 0.000103 0.000103 -P 0.00643 8.78302 8.78302 0.000634 0.000571 0.000571 -P 14.6418 14.6418 5.85708 -0.000877 -0.000877 0.001942 -P 14.6418 5.85708 14.6418 -0.000877 0.001942 -0.000877 -P 8.78302 0.00643 8.78302 0.000571 0.000634 0.000571 -P 8.78302 8.78302 0.00643 0.000571 0.000571 0.000634 -P 5.85708 14.6418 14.6418 0.001942 -0.000877 -0.000877 -P 14.63787 11.71061 2.93171 -0.000502 2.1e-5 0.001143 -P 11.71061 14.63787 2.93171 2.1e-5 -0.000502 0.001143 -P 14.63787 2.93171 11.71061 -0.000502 0.001143 2.1e-5 -P 11.71061 2.93171 14.63787 2.1e-5 0.001143 -0.000502 -P 2.93171 14.63787 11.71061 0.001143 -0.000502 2.1e-5 -P 14.657 5.84431 2.90528 -0.000281 -0.000544 6.4e-5 -P 2.93171 11.71061 14.63787 0.001143 2.1e-5 -0.000502 -P 14.657 2.90528 5.84431 -0.000281 6.4e-5 -0.000544 -P 5.84431 14.657 2.90528 -0.000544 -0.000281 6.4e-5 -P 2.90528 14.657 5.84431 6.4e-5 -0.000281 -0.000544 -P 5.84431 2.90528 14.657 -0.000544 6.4e-5 -0.000281 -P 2.90528 5.84431 14.657 6.4e-5 -0.000544 -0.000281 -P 11.715 2.91224 2.91224 0.00129 -0.000178 -0.000178 -P 2.91224 11.715 2.91224 -0.000178 0.00129 -0.000178 -P 2.91224 2.91224 11.715 -0.000178 -0.000178 0.00129 -P 5.84876 2.92688 2.92688 0.000184 -0.001864 -0.001864 -P 2.92688 5.84876 2.92688 -0.001864 0.000184 -0.001864 -P 2.92688 2.92688 5.84876 -0.001864 -0.001864 0.000184 -P 0.00997 11.71207 11.71207 0.000377 -0.000259 -0.000259 -P 11.71207 0.00997 11.71207 -0.000259 0.000377 -0.000259 -P 11.71207 11.71207 0.00997 -0.000259 -0.000259 0.000377 -P 0.00356 11.71368 5.85748 -7.0e-6 0.00015 0.000747 -P 0.00356 5.85748 11.71368 -7.0e-6 0.000747 0.00015 -P 11.71368 0.00356 5.85748 0.00015 -7.0e-6 0.000747 -P 11.71368 5.85748 0.00356 0.00015 0.000747 -7.0e-6 -P 5.85748 0.00356 11.71368 0.000747 -7.0e-6 0.00015 -P 0.00266 5.85146 5.85146 -8.8e-5 -0.000221 -0.000221 -P 5.85748 11.71368 0.00356 0.000747 0.00015 -7.0e-6 -P 5.85146 0.00266 5.85146 -0.000221 -8.8e-5 -0.000221 -P 5.85146 5.85146 0.00266 -0.000221 -0.000221 -8.8e-5 -P 0.00865 14.63747 8.78805 -0.000394 -0.000677 0.000426 -P 14.63747 0.00865 8.78805 -0.000677 -0.000394 0.000426 -P 0.00865 8.78805 14.63747 -0.000394 0.000426 -0.000677 -P 14.63747 8.78805 0.00865 -0.000677 0.000426 -0.000394 -P 8.78805 0.00865 14.63747 0.000426 -0.000394 -0.000677 -P 8.78805 14.63747 0.00865 0.000426 -0.000677 -0.000394 -P 0.00088 8.78379 2.92134 -0.001169 0.00023 -0.000754 -P 0.00088 2.92134 8.78379 -0.001169 -0.000754 0.00023 -P 8.78379 0.00088 2.92134 0.00023 -0.001169 -0.000754 -P 2.92134 0.00088 8.78379 -0.000754 -0.001169 0.00023 -P 8.78379 2.92134 0.00088 0.00023 -0.000754 -0.001169 -P 2.92134 8.78379 0.00088 -0.000754 0.00023 -0.001169 -P 17.5575 14.63312 14.63312 7.2e-5 -0.000232 -0.000232 -P 14.63312 17.5575 14.63312 -0.000232 7.2e-5 -0.000232 -P 14.63312 14.63312 17.5575 -0.000232 -0.000232 7.2e-5 -P 17.55757 14.63525 2.92178 -0.00036 -0.000404 0.000525 -P 14.63525 17.55757 2.92178 -0.000404 -0.00036 0.000525 -P 17.55757 2.92178 14.63525 -0.00036 0.000525 -0.000404 -P 14.63525 2.92178 17.55757 -0.000404 0.000525 -0.00036 -P 2.92178 17.55757 14.63525 0.000525 -0.00036 -0.000404 -P 2.92178 14.63525 17.55757 0.000525 -0.000404 -0.00036 -P 0.00109 2.92289 2.92289 -0.000759 -4.0e-6 -4.0e-6 -P 2.92289 0.00109 2.92289 -4.0e-6 -0.000759 -4.0e-6 -P 2.92289 2.92289 0.00109 -4.0e-6 -4.0e-6 -0.000759 -P 17.55088 17.55088 11.7102 0.000551 0.000551 2.2e-5 -P 17.55088 11.7102 17.55088 0.000551 2.2e-5 0.000551 -P 11.7102 17.55088 17.55088 2.2e-5 0.000551 0.000551 -P 0.00138 0.00138 5.84781 -0.000738 -0.000738 0.001348 -P 0.00138 5.84781 0.00138 -0.000738 0.001348 -0.000738 -P 5.84781 0.00138 0.00138 0.001348 -0.000738 -0.000738 -P 17.5597 17.5597 17.5597 -0.000697 -0.000697 -0.000697 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20856512 stress="-6.03949 0.11726 0.11726 0.11726 -6.03949 0.11726 0.11726 0.11726 -6.03949" pbc="T T T" -In 10.1631 10.1631 10.1631 0.016789 0.016789 0.016789 -In 10.54161 7.26431 7.26431 -0.049908 0.003194 0.003194 -In 7.26431 10.54161 7.26431 0.003194 -0.049908 0.003194 -In 7.26431 7.26431 10.54161 0.003194 0.003194 -0.049908 -In 13.22601 10.27677 7.31432 -0.001093 -0.004146 -0.001852 -In 13.22601 7.31432 10.27677 -0.001093 -0.001852 -0.004146 -In 10.27677 13.22601 7.31432 -0.004146 -0.001093 -0.001852 -In 10.27677 7.31432 13.22601 -0.004146 -0.001852 -0.001093 -In 7.31432 13.22601 10.27677 -0.001852 -0.001093 -0.004146 -In 7.31432 10.27677 13.22601 -0.001852 -0.004146 -0.001093 -In 10.26447 10.26447 4.42321 -0.009544 -0.009544 0.005328 -In 10.26447 4.42321 10.26447 -0.009544 0.005328 -0.009544 -In 4.42321 10.26447 10.26447 0.005328 -0.009544 -0.009544 -In 7.29672 7.29672 4.35216 0.002434 0.002434 -0.005457 -In 7.29672 4.35216 7.29672 0.002434 -0.005457 0.002434 -In 4.35216 7.29672 7.29672 -0.005457 0.002434 0.002434 -In 13.15133 13.15133 10.25693 -0.000394 -0.000394 -0.001158 -In 13.15133 10.25693 13.15133 -0.000394 -0.001158 -0.000394 -In 10.25693 13.15133 13.15133 -0.001158 -0.000394 -0.000394 -In 13.22297 7.32841 4.34747 -0.00271 0.001935 0.00497 -In 13.22297 4.34747 7.32841 -0.00271 0.00497 0.001935 -In 7.32841 13.22297 4.34747 0.001935 -0.00271 0.00497 -In 4.34747 13.22297 7.32841 0.00497 -0.00271 0.001935 -In 7.32841 4.34747 13.22297 0.001935 0.00497 -0.00271 -In 4.34747 7.32841 13.22297 0.00497 0.001935 -0.00271 -In 10.22352 4.35613 4.35613 0.005291 -0.00028 -0.00028 -In 4.35613 10.22352 4.35613 -0.00028 0.005291 -0.00028 -In 4.35613 4.35613 10.22352 -0.00028 -0.00028 0.005291 -In 16.11149 10.24932 10.24932 -0.000549 -0.000658 -0.000658 -In 10.24932 16.11149 10.24932 -0.000658 -0.000549 -0.000658 -In 10.24932 10.24932 16.11149 -0.000658 -0.000658 -0.000549 -In 16.10899 7.31639 7.31639 0.000895 0.001237 0.001237 -In 13.18234 13.18234 4.38791 -0.000834 -0.000834 0.003767 -In 13.18234 4.38791 13.18234 -0.000834 0.003767 -0.000834 -In 7.31639 16.10899 7.31639 0.001237 0.000895 0.001237 -In 7.31639 7.31639 16.10899 0.001237 0.001237 0.000895 -In 4.38791 13.18234 13.18234 0.003767 -0.000834 -0.000834 -In 10.24888 7.3177 1.46206 0.000452 0.001517 0.001972 -In 7.3177 10.24888 1.46206 0.001517 0.000452 0.001972 -In 10.24888 1.46206 7.3177 0.000452 0.001972 0.001517 -In 7.3177 1.46206 10.24888 0.001517 0.001972 0.000452 -In 1.46206 10.24888 7.3177 0.001972 0.000452 0.001517 -In 1.46206 7.3177 10.24888 0.001972 0.001517 0.000452 -In 4.39556 4.39556 4.39556 -0.004403 -0.004403 -0.004403 -In 16.11024 13.18743 7.31844 -0.000798 -0.00353 0.000889 -In 13.18743 16.11024 7.31844 -0.00353 -0.000798 0.000889 -In 16.11024 7.31844 13.18743 -0.000798 0.000889 -0.00353 -In 13.18743 7.31844 16.11024 -0.00353 0.000889 -0.000798 -In 7.31844 16.11024 13.18743 0.000889 -0.000798 -0.00353 -In 7.31844 13.18743 16.11024 0.000889 -0.00353 -0.000798 -In 16.11004 10.25052 4.38583 -0.001576 0.000323 0.003685 -In 16.11004 4.38583 10.25052 -0.001576 0.003685 0.000323 -In 10.25052 16.11004 4.38583 0.000323 -0.001576 0.003685 -In 10.25052 4.38583 16.11004 0.000323 0.003685 -0.001576 -In 4.38583 16.11004 10.25052 0.003685 -0.001576 0.000323 -In 4.38583 10.25052 16.11004 0.003685 0.000323 -0.001576 -In 13.17089 10.24896 1.47184 -0.000439 -0.001937 0.003023 -In 10.24896 13.17089 1.47184 -0.001937 -0.000439 0.003023 -In 13.17089 1.47184 10.24896 -0.000439 0.003023 -0.001937 -In 10.24896 1.47184 13.17089 -0.001937 0.003023 -0.000439 -In 1.47184 13.17089 10.24896 0.003023 -0.000439 -0.001937 -In 1.47184 10.24896 13.17089 0.003023 -0.001937 -0.000439 -In 7.31244 4.37758 1.45653 -0.000646 0.001699 0.000296 -In 7.31244 1.45653 4.37758 -0.000646 0.000296 0.001699 -In 4.37758 7.31244 1.45653 0.001699 -0.000646 0.000296 -In 4.37758 1.45653 7.31244 0.001699 0.000296 -0.000646 -In 1.45653 7.31244 4.37758 0.000296 -0.000646 0.001699 -In 1.45653 4.37758 7.31244 0.000296 0.001699 -0.000646 -In 16.09473 13.17176 13.17176 0.001165 -0.00092 -0.00092 -In 13.17176 16.09473 13.17176 -0.00092 0.001165 -0.00092 -In 13.17176 13.17176 16.09473 -0.00092 -0.00092 0.001165 -In 16.10731 4.38693 4.38693 -0.000196 5.0e-6 5.0e-6 -In 4.38693 16.10731 4.38693 5.0e-6 -0.000196 5.0e-6 -In 4.38693 4.38693 16.10731 5.0e-6 5.0e-6 -0.000196 -In 13.17456 4.3855 1.45714 0.00027 -0.000359 -0.000428 -In 13.17456 1.45714 4.3855 0.00027 -0.000428 -0.000359 -In 4.3855 13.17456 1.45714 -0.000359 0.00027 -0.000428 -In 1.45714 13.17456 4.3855 -0.000428 0.00027 -0.000359 -In 4.3855 1.45714 13.17456 -0.000359 -0.000428 0.00027 -In 1.45714 4.3855 13.17456 -0.000428 -0.000359 0.00027 -In 16.08758 16.08758 10.24789 0.000151 0.000151 0.000449 -In 16.08758 10.24789 16.08758 0.000151 0.000449 0.000151 -In 10.24789 16.08758 16.08758 0.000449 0.000151 0.000151 -In 16.111 7.32018 1.45209 -0.002018 0.001408 0.000344 -In 16.111 1.45209 7.32018 -0.002018 0.000344 0.001408 -In 7.32018 16.111 1.45209 0.001408 -0.002018 0.000344 -In 1.45209 16.111 7.32018 0.000344 -0.002018 0.001408 -In 7.32018 1.45209 16.111 0.001408 0.000344 -0.002018 -In 1.45209 7.32018 16.111 0.000344 0.001408 -0.002018 -In 10.25025 1.45121 1.45121 -0.000277 0.000734 0.000734 -In 1.45121 10.25025 1.45121 0.000734 -0.000277 0.000734 -In 1.45121 1.45121 10.25025 0.000734 0.000734 -0.000277 -In 16.10048 16.10048 4.38581 -0.001034 -0.001034 -0.000868 -In 16.10048 4.38581 16.10048 -0.001034 -0.000868 -0.001034 -In 16.09586 13.17274 1.4588 -0.0011 -0.000161 0.000687 -In 13.17274 16.09586 1.4588 -0.000161 -0.0011 0.000687 -In 4.38581 16.10048 16.10048 -0.000868 -0.001034 -0.001034 -In 16.09586 1.4588 13.17274 -0.0011 0.000687 -0.000161 -In 13.17274 1.4588 16.09586 -0.000161 0.000687 -0.0011 -In 1.4588 16.09586 13.17274 0.000687 -0.0011 -0.000161 -In 1.4588 13.17274 16.09586 0.000687 -0.000161 -0.0011 -In 4.38688 1.46521 1.46521 -0.001841 -0.001328 -0.001328 -In 1.46521 4.38688 1.46521 -0.001328 -0.001841 -0.001328 -In 1.46521 1.46521 4.38688 -0.001328 -0.001328 -0.001841 -In 16.0976 16.0976 16.0976 -0.000176 -0.000176 -0.000176 -In 16.09816 1.46145 1.46145 -0.000199 -0.000683 -0.000683 -In 1.46145 16.09816 1.46145 -0.000683 -0.000199 -0.000683 -In 1.46145 1.46145 16.09816 -0.000683 -0.000683 -0.000199 -P 7.9955 7.9955 7.9955 0.022041 0.022041 0.022041 -P 11.7962 8.7942 8.7942 -0.008383 -0.004303 -0.004303 -P 8.7942 11.7962 8.7942 -0.004303 -0.008383 -0.004303 -P 8.7942 8.7942 11.7962 -0.004303 -0.004303 -0.008383 -P 8.7256 8.7256 5.89162 -0.003579 -0.003579 0.015463 -P 8.7256 5.89162 8.7256 -0.003579 0.015463 -0.003579 -P 5.89162 8.7256 8.7256 0.015463 -0.003579 -0.003579 -P 11.65255 11.65255 11.65255 0.007503 0.007503 0.007503 -P 11.72717 11.72717 5.87548 -0.001314 -0.001314 -9.8e-5 -P 11.72717 5.87548 11.72717 -0.001314 -9.8e-5 -0.001314 -P 5.87548 11.72717 11.72717 -9.8e-5 -0.001314 -0.001314 -P 11.81217 5.75845 5.75845 -0.016657 0.015087 0.015087 -P 5.75845 11.81217 5.75845 0.015087 -0.016657 0.015087 -P 5.75845 5.75845 11.81217 0.015087 0.015087 -0.016657 -P 5.85741 5.85741 5.85741 0.000349 0.000349 0.000349 -P 14.65871 11.7293 8.79434 -0.001415 -0.002353 0.001289 -P 14.65871 8.79434 11.7293 -0.001415 0.001289 -0.002353 -P 11.7293 14.65871 8.79434 -0.002353 -0.001415 0.001289 -P 11.7293 8.79434 14.65871 -0.002353 0.001289 -0.001415 -P 8.79434 14.65871 11.7293 0.001289 -0.001415 -0.002353 -P 8.79434 11.7293 14.65871 0.001289 -0.002353 -0.001415 -P 14.65064 8.78282 5.8494 0.001102 -0.000873 0.000744 -P 14.65064 5.8494 8.78282 0.001102 0.000744 -0.000873 -P 8.78282 14.65064 5.8494 -0.000873 0.001102 0.000744 -P 5.8494 14.65064 8.78282 0.000744 0.001102 -0.000873 -P 8.78282 5.8494 14.65064 -0.000873 0.000744 0.001102 -P 5.8494 8.78282 14.65064 0.000744 -0.000873 0.001102 -P 11.70034 8.78225 2.94105 -0.000311 0.001068 0.003746 -P 8.78225 11.70034 2.94105 0.001068 -0.000311 0.003746 -P 11.70034 2.94105 8.78225 -0.000311 0.003746 0.001068 -P 8.78225 2.94105 11.70034 0.001068 0.003746 -0.000311 -P 2.94105 11.70034 8.78225 0.003746 -0.000311 0.001068 -P 2.94105 8.78225 11.70034 0.003746 0.001068 -0.000311 -P 8.78081 5.84511 2.90954 0.001579 -0.001845 0.000341 -P 8.78081 2.90954 5.84511 0.001579 0.000341 -0.001845 -P 5.84511 8.78081 2.90954 -0.001845 0.001579 0.000341 -P 5.84511 2.90954 8.78081 -0.001845 0.000341 0.001579 -P 2.90954 8.78081 5.84511 0.000341 0.001579 -0.001845 -P 2.90954 5.84511 8.78081 0.000341 -0.001845 0.001579 -P 14.62242 14.62242 11.70718 -0.001376 -0.001376 -0.001022 -P 14.62242 11.70718 14.62242 -0.001376 -0.001022 -0.001376 -P 11.70718 14.62242 14.62242 -0.001022 -0.001376 -0.001376 -P 0.00497 8.78253 8.78253 0.002264 0.000418 0.000418 -P 14.64187 14.64187 5.8556 0.000913 0.000913 0.002099 -P 14.64187 5.8556 14.64187 0.000913 0.002099 0.000913 -P 8.78253 0.00497 8.78253 0.000418 0.002264 0.000418 -P 8.78253 8.78253 0.00497 0.000418 0.000418 0.002264 -P 5.8556 14.64187 14.64187 0.002099 0.000913 0.000913 -P 14.63811 11.71031 2.93026 0.000128 0.00057 0.001874 -P 11.71031 14.63811 2.93026 0.00057 0.000128 0.001874 -P 14.63811 2.93026 11.71031 0.000128 0.001874 0.00057 -P 11.71031 2.93026 14.63811 0.00057 0.001874 0.000128 -P 2.93026 14.63811 11.71031 0.001874 0.000128 0.00057 -P 14.65895 5.84338 2.90344 -0.002063 0.000123 0.002081 -P 2.93026 11.71031 14.63811 0.001874 0.00057 0.000128 -P 14.65895 2.90344 5.84338 -0.002063 0.002081 0.000123 -P 5.84338 14.65895 2.90344 0.000123 -0.002063 0.002081 -P 2.90344 14.65895 5.84338 0.002081 -0.002063 0.000123 -P 5.84338 2.90344 14.65895 0.000123 0.002081 -0.002063 -P 2.90344 5.84338 14.65895 0.002081 0.000123 -0.002063 -P 11.71442 2.91234 2.91234 0.001011 -0.000888 -0.000888 -P 2.91234 11.71442 2.91234 -0.000888 0.001011 -0.000888 -P 2.91234 2.91234 11.71442 -0.000888 -0.000888 0.001011 -P 5.84891 2.92759 2.92759 0.000556 -0.001137 -0.001137 -P 2.92759 5.84891 2.92759 -0.001137 0.000556 -0.001137 -P 2.92759 2.92759 5.84891 -0.001137 -0.001137 0.000556 -P 0.00841 11.71232 11.71232 0.002182 0.000199 0.000199 -P 11.71232 0.00841 11.71232 0.000199 0.002182 0.000199 -P 11.71232 11.71232 0.00841 0.000199 0.000199 0.002182 -P 0.00275 11.71386 5.85687 0.001879 -0.00066 0.000375 -P 0.00275 5.85687 11.71386 0.001879 0.000375 -0.00066 -P 11.71386 0.00275 5.85687 -0.00066 0.001879 0.000375 -P 11.71386 5.85687 0.00275 -0.00066 0.000375 0.001879 -P 5.85687 0.00275 11.71386 0.000375 0.001879 -0.00066 -P 0.00274 5.85154 5.85154 -0.000377 -0.000379 -0.000379 -P 5.85687 11.71386 0.00275 0.000375 -0.00066 0.001879 -P 5.85154 0.00274 5.85154 -0.000379 -0.000377 -0.000379 -P 5.85154 5.85154 0.00274 -0.000379 -0.000379 -0.000377 -P 0.00868 14.63854 8.7874 -5.8e-5 -0.001101 0.001493 -P 14.63854 0.00868 8.7874 -0.001101 -5.8e-5 0.001493 -P 0.00868 8.7874 14.63854 -5.8e-5 0.001493 -0.001101 -P 14.63854 8.7874 0.00868 -0.001101 0.001493 -5.8e-5 -P 8.7874 0.00868 14.63854 0.001493 -5.8e-5 -0.001101 -P 8.7874 14.63854 0.00868 0.001493 -0.001101 -5.8e-5 -P 0.00137 8.78369 2.92075 -0.000459 0.000561 0.000989 -P 0.00137 2.92075 8.78369 -0.000459 0.000989 0.000561 -P 8.78369 0.00137 2.92075 0.000561 -0.000459 0.000989 -P 2.92075 0.00137 8.78369 0.000989 -0.000459 0.000561 -P 8.78369 2.92075 0.00137 0.000561 0.000989 -0.000459 -P 2.92075 8.78369 0.00137 0.000989 0.000561 -0.000459 -P 17.5577 14.6335 14.6335 -0.000615 -5.8e-5 -5.8e-5 -P 14.6335 17.5577 14.6335 -5.8e-5 -0.000615 -5.8e-5 -P 14.6335 14.6335 17.5577 -5.8e-5 -5.8e-5 -0.000615 -P 17.55796 14.63539 2.92191 0.000111 -0.000208 -0.000539 -P 14.63539 17.55796 2.92191 -0.000208 0.000111 -0.000539 -P 17.55796 2.92191 14.63539 0.000111 -0.000539 -0.000208 -P 14.63539 2.92191 17.55796 -0.000208 -0.000539 0.000111 -P 2.92191 17.55796 14.63539 -0.000539 0.000111 -0.000208 -P 2.92191 14.63539 17.55796 -0.000539 -0.000208 0.000111 -P 0.00189 2.9232 2.9232 -0.001562 -0.000607 -0.000607 -P 2.9232 0.00189 2.9232 -0.000607 -0.001562 -0.000607 -P 2.9232 2.9232 0.00189 -0.000607 -0.000607 -0.001562 -P 17.55065 17.55065 11.71024 6.0e-6 6.0e-6 9.9e-5 -P 17.55065 11.71024 17.55065 6.0e-6 9.9e-5 6.0e-6 -P 11.71024 17.55065 17.55065 9.9e-5 6.0e-6 6.0e-6 -P 0.00197 0.00197 5.84695 -0.000674 -0.000674 0.000581 -P 0.00197 5.84695 0.00197 -0.000674 0.000581 -0.000674 -P 5.84695 0.00197 0.00197 0.000581 -0.000674 -0.000674 -P 17.56013 17.56013 17.56013 -0.000546 -0.000546 -0.000546 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20899866 stress="-6.0367 0.08932 0.08932 0.08932 -6.0367 0.08932 0.08932 0.08932 -6.0367" pbc="T T T" -In 10.16395 10.16395 10.16395 0.014473 0.014473 0.014473 -In 10.53657 7.26487 7.26487 0.007817 -0.005701 -0.005701 -In 7.26487 10.53657 7.26487 -0.005701 0.007817 -0.005701 -In 7.26487 7.26487 10.53657 -0.005701 -0.005701 0.007817 -In 13.22607 10.27655 7.31401 -0.00381 -0.003003 0.00373 -In 13.22607 7.31401 10.27655 -0.00381 0.00373 -0.003003 -In 10.27655 13.22607 7.31401 -0.003003 -0.00381 0.00373 -In 10.27655 7.31401 13.22607 -0.003003 0.00373 -0.00381 -In 7.31401 13.22607 10.27655 0.00373 -0.00381 -0.003003 -In 7.31401 10.27655 13.22607 0.00373 -0.003003 -0.00381 -In 10.26368 10.26368 4.42324 -0.001838 -0.001838 0.010024 -In 10.26368 4.42324 10.26368 -0.001838 0.010024 -0.001838 -In 4.42324 10.26368 10.26368 0.010024 -0.001838 -0.001838 -In 7.29678 7.29678 4.35143 0.003484 0.003484 0.006037 -In 7.29678 4.35143 7.29678 0.003484 0.006037 0.003484 -In 4.35143 7.29678 7.29678 0.006037 0.003484 0.003484 -In 13.15128 13.15128 10.25681 0.000358 0.000358 0.00037 -In 13.15128 10.25681 13.15128 0.000358 0.00037 0.000358 -In 10.25681 13.15128 13.15128 0.00037 0.000358 0.000358 -In 13.22287 7.32875 4.3477 -0.003298 -0.003812 0.004817 -In 13.22287 4.3477 7.32875 -0.003298 0.004817 -0.003812 -In 7.32875 13.22287 4.3477 -0.003812 -0.003298 0.004817 -In 4.3477 13.22287 7.32875 0.004817 -0.003298 -0.003812 -In 7.32875 4.3477 13.22287 -0.003812 0.004817 -0.003298 -In 4.3477 7.32875 13.22287 0.004817 -0.003812 -0.003298 -In 10.2236 4.35606 4.35606 0.008886 0.000825 0.000825 -In 4.35606 10.2236 4.35606 0.000825 0.008886 0.000825 -In 4.35606 4.35606 10.2236 0.000825 0.000825 0.008886 -In 16.11136 10.24914 10.24914 0.001872 0.002914 0.002914 -In 10.24914 16.11136 10.24914 0.002914 0.001872 0.002914 -In 10.24914 10.24914 16.11136 0.002914 0.002914 0.001872 -In 16.10903 7.3165 7.3165 0.00102 -0.00016 -0.00016 -In 13.18226 13.18226 4.38812 0.000162 0.000162 0.002397 -In 13.18226 4.38812 13.18226 0.000162 0.002397 0.000162 -In 7.3165 16.10903 7.3165 -0.00016 0.00102 -0.00016 -In 7.3165 7.3165 16.10903 -0.00016 -0.00016 0.00102 -In 4.38812 13.18226 13.18226 0.002397 0.000162 0.000162 -In 10.24879 7.31782 1.4621 0.002939 0.000291 0.003198 -In 7.31782 10.24879 1.4621 0.000291 0.002939 0.003198 -In 10.24879 1.4621 7.31782 0.002939 0.003198 0.000291 -In 7.31782 1.4621 10.24879 0.000291 0.003198 0.002939 -In 1.4621 10.24879 7.31782 0.003198 0.002939 0.000291 -In 1.4621 7.31782 10.24879 0.003198 0.000291 0.002939 -In 4.39522 4.39522 4.39522 -0.001375 -0.001375 -0.001375 -In 16.11018 13.18716 7.31836 -0.000328 -0.001063 0.003616 -In 13.18716 16.11018 7.31836 -0.001063 -0.000328 0.003616 -In 16.11018 7.31836 13.18716 -0.000328 0.003616 -0.001063 -In 13.18716 7.31836 16.11018 -0.001063 0.003616 -0.000328 -In 7.31836 16.11018 13.18716 0.003616 -0.000328 -0.001063 -In 7.31836 13.18716 16.11018 0.003616 -0.001063 -0.000328 -In 16.10992 10.25054 4.38615 -0.00048 0.000241 -2.0e-6 -In 16.10992 4.38615 10.25054 -0.00048 -2.0e-6 0.000241 -In 10.25054 16.10992 4.38615 0.000241 -0.00048 -2.0e-6 -In 10.25054 4.38615 16.10992 0.000241 -2.0e-6 -0.00048 -In 4.38615 16.10992 10.25054 -2.0e-6 -0.00048 0.000241 -In 4.38615 10.25054 16.10992 -2.0e-6 0.000241 -0.00048 -In 13.17081 10.24863 1.47207 0.00092 0.003645 0.000826 -In 10.24863 13.17081 1.47207 0.003645 0.00092 0.000826 -In 13.17081 1.47207 10.24863 0.00092 0.000826 0.003645 -In 10.24863 1.47207 13.17081 0.003645 0.000826 0.00092 -In 1.47207 13.17081 10.24863 0.000826 0.00092 0.003645 -In 1.47207 10.24863 13.17081 0.000826 0.003645 0.00092 -In 7.31243 4.37784 1.45669 -0.001202 -0.002685 -0.003321 -In 7.31243 1.45669 4.37784 -0.001202 -0.003321 -0.002685 -In 4.37784 7.31243 1.45669 -0.002685 -0.001202 -0.003321 -In 4.37784 1.45669 7.31243 -0.002685 -0.003321 -0.001202 -In 1.45669 7.31243 4.37784 -0.003321 -0.001202 -0.002685 -In 1.45669 4.37784 7.31243 -0.003321 -0.002685 -0.001202 -In 16.09494 13.17166 13.17166 -0.002734 0.000342 0.000342 -In 13.17166 16.09494 13.17166 0.000342 -0.002734 0.000342 -In 13.17166 13.17166 16.09494 0.000342 0.000342 -0.002734 -In 16.10733 4.38699 4.38699 -0.000923 -0.001489 -0.001489 -In 4.38699 16.10733 4.38699 -0.001489 -0.000923 -0.001489 -In 4.38699 4.38699 16.10733 -0.001489 -0.001489 -0.000923 -In 13.17453 4.3855 1.45712 0.001318 -0.000748 -0.000401 -In 13.17453 1.45712 4.3855 0.001318 -0.000401 -0.000748 -In 4.3855 13.17453 1.45712 -0.000748 0.001318 -0.000401 -In 1.45712 13.17453 4.3855 -0.000401 0.001318 -0.000748 -In 4.3855 1.45712 13.17453 -0.000748 -0.000401 0.001318 -In 1.45712 4.3855 13.17453 -0.000401 -0.000748 0.001318 -In 16.08767 16.08767 10.24776 -0.001874 -0.001874 0.003951 -In 16.08767 10.24776 16.08767 -0.001874 0.003951 -0.001874 -In 10.24776 16.08767 16.08767 0.003951 -0.001874 -0.001874 -In 16.11094 7.32035 1.45215 -0.002824 -0.000952 -0.000905 -In 16.11094 1.45215 7.32035 -0.002824 -0.000905 -0.000952 -In 7.32035 16.11094 1.45215 -0.000952 -0.002824 -0.000905 -In 1.45215 16.11094 7.32035 -0.000905 -0.002824 -0.000952 -In 7.32035 1.45215 16.11094 -0.000952 -0.000905 -0.002824 -In 1.45215 7.32035 16.11094 -0.000905 -0.000952 -0.002824 -In 10.25015 1.45131 1.45131 0.001785 -0.000956 -0.000956 -In 1.45131 10.25015 1.45131 -0.000956 0.001785 -0.000956 -In 1.45131 1.45131 10.25015 -0.000956 -0.000956 0.001785 -In 16.10039 16.10039 4.38574 2.0e-6 2.0e-6 -0.000252 -In 16.10039 4.38574 16.10039 2.0e-6 -0.000252 2.0e-6 -In 16.09578 13.17273 1.45892 -0.000348 -0.000122 -0.001461 -In 13.17273 16.09578 1.45892 -0.000122 -0.000348 -0.001461 -In 4.38574 16.10039 16.10039 -0.000252 2.0e-6 2.0e-6 -In 16.09578 1.45892 13.17273 -0.000348 -0.001461 -0.000122 -In 13.17273 1.45892 16.09578 -0.000122 -0.001461 -0.000348 -In 1.45892 16.09578 13.17273 -0.001461 -0.000348 -0.000122 -In 1.45892 13.17273 16.09578 -0.001461 -0.000122 -0.000348 -In 4.38674 1.46517 1.46517 -0.000642 -0.001896 -0.001896 -In 1.46517 4.38674 1.46517 -0.001896 -0.000642 -0.001896 -In 1.46517 1.46517 4.38674 -0.001896 -0.001896 -0.000642 -In 16.09762 16.09762 16.09762 -0.000922 -0.000922 -0.000922 -In 16.09819 1.46144 1.46144 -0.000827 -0.001341 -0.001341 -In 1.46144 16.09819 1.46144 -0.001341 -0.000827 -0.001341 -In 1.46144 1.46144 16.09819 -0.001341 -0.001341 -0.000827 -P 7.99704 7.99704 7.99704 0.013504 0.013504 0.013504 -P 11.79591 8.79426 8.79426 -0.011354 -0.01007 -0.01007 -P 8.79426 11.79591 8.79426 -0.01007 -0.011354 -0.01007 -P 8.79426 8.79426 11.79591 -0.01007 -0.01007 -0.011354 -P 8.72567 8.72567 5.89396 -0.008687 -0.008687 -0.016653 -P 8.72567 5.89396 8.72567 -0.008687 -0.016653 -0.008687 -P 5.89396 8.72567 8.72567 -0.016653 -0.008687 -0.008687 -P 11.6529 11.6529 11.6529 0.008187 0.008187 0.008187 -P 11.72733 11.72733 5.87571 -0.005951 -0.005951 -0.004992 -P 11.72733 5.87571 11.72733 -0.005951 -0.004992 -0.005951 -P 5.87571 11.72733 11.72733 -0.004992 -0.005951 -0.005951 -P 11.81177 5.75872 5.75872 -0.026129 0.025369 0.025369 -P 5.75872 11.81177 5.75872 0.025369 -0.026129 0.025369 -P 5.75872 5.75872 11.81177 0.025369 0.025369 -0.026129 -P 5.85745 5.85745 5.85745 -0.000108 -0.000108 -0.000108 -P 14.65865 11.72924 8.79461 -0.001711 -0.003494 -0.002884 -P 14.65865 8.79461 11.72924 -0.001711 -0.002884 -0.003494 -P 11.72924 14.65865 8.79461 -0.003494 -0.001711 -0.002884 -P 11.72924 8.79461 14.65865 -0.003494 -0.002884 -0.001711 -P 8.79461 14.65865 11.72924 -0.002884 -0.001711 -0.003494 -P 8.79461 11.72924 14.65865 -0.002884 -0.003494 -0.001711 -P 14.65058 8.7828 5.84941 0.0035 -0.001401 0.001283 -P 14.65058 5.84941 8.7828 0.0035 0.001283 -0.001401 -P 8.7828 14.65058 5.84941 -0.001401 0.0035 0.001283 -P 5.84941 14.65058 8.7828 0.001283 0.0035 -0.001401 -P 8.7828 5.84941 14.65058 -0.001401 0.001283 0.0035 -P 5.84941 8.7828 14.65058 0.001283 -0.001401 0.0035 -P 11.70053 8.78246 2.94129 -0.004512 -0.002143 0.00257 -P 8.78246 11.70053 2.94129 -0.002143 -0.004512 0.00257 -P 11.70053 2.94129 8.78246 -0.004512 0.00257 -0.002143 -P 8.78246 2.94129 11.70053 -0.002143 0.00257 -0.004512 -P 2.94129 11.70053 8.78246 0.00257 -0.004512 -0.002143 -P 2.94129 8.78246 11.70053 0.00257 -0.002143 -0.004512 -P 8.78074 5.84486 2.90958 0.004624 0.001453 -0.000113 -P 8.78074 2.90958 5.84486 0.004624 -0.000113 0.001453 -P 5.84486 8.78074 2.90958 0.001453 0.004624 -0.000113 -P 5.84486 2.90958 8.78074 0.001453 -0.000113 0.004624 -P 2.90958 8.78074 5.84486 -0.000113 0.004624 0.001453 -P 2.90958 5.84486 8.78074 -0.000113 0.001453 0.004624 -P 14.62223 14.62223 11.70713 0.000924 0.000924 -0.001088 -P 14.62223 11.70713 14.62223 0.000924 -0.001088 0.000924 -P 11.70713 14.62223 14.62223 -0.001088 0.000924 0.000924 -P 0.00512 8.78258 8.78258 0.001525 -0.000111 -0.000111 -P 14.64196 14.64196 5.85572 -0.000152 -0.000152 0.001821 -P 14.64196 5.85572 14.64196 -0.000152 0.001821 -0.000152 -P 8.78258 0.00512 8.78258 -0.000111 0.001525 -0.000111 -P 8.78258 8.78258 0.00512 -0.000111 -0.000111 0.001525 -P 5.85572 14.64196 14.64196 0.001821 -0.000152 -0.000152 -P 14.63818 11.71043 2.9303 -0.001358 -0.001272 0.002903 -P 11.71043 14.63818 2.9303 -0.001272 -0.001358 0.002903 -P 14.63818 2.9303 11.71043 -0.001358 0.002903 -0.001272 -P 11.71043 2.9303 14.63818 -0.001272 0.002903 -0.001358 -P 2.9303 14.63818 11.71043 0.002903 -0.001358 -0.001272 -P 14.65887 5.84324 2.90351 -0.002765 0.003169 0.002687 -P 2.9303 11.71043 14.63818 0.002903 -0.001272 -0.001358 -P 14.65887 2.90351 5.84324 -0.002765 0.002687 0.003169 -P 5.84324 14.65887 2.90351 0.003169 -0.002765 0.002687 -P 2.90351 14.65887 5.84324 0.002687 -0.002765 0.003169 -P 5.84324 2.90351 14.65887 0.003169 0.002687 -0.002765 -P 2.90351 5.84324 14.65887 0.002687 0.003169 -0.002765 -P 11.71456 2.9123 2.9123 -0.000808 -0.000962 -0.000962 -P 2.9123 11.71456 2.9123 -0.000962 -0.000808 -0.000962 -P 2.9123 2.9123 11.71456 -0.000962 -0.000962 -0.000808 -P 5.84894 2.92754 2.92754 0.000472 -0.001393 -0.001393 -P 2.92754 5.84894 2.92754 -0.001393 0.000472 -0.001393 -P 2.92754 2.92754 5.84894 -0.001393 -0.001393 0.000472 -P 0.0084 11.71253 11.71253 0.004639 -0.003954 -0.003954 -P 11.71253 0.0084 11.71253 -0.003954 0.004639 -0.003954 -P 11.71253 11.71253 0.0084 -0.003954 -0.003954 0.004639 -P 0.00281 11.71388 5.85684 0.00268 -0.001992 0.001537 -P 0.00281 5.85684 11.71388 0.00268 0.001537 -0.001992 -P 11.71388 0.00281 5.85684 -0.001992 0.00268 0.001537 -P 11.71388 5.85684 0.00281 -0.001992 0.001537 0.00268 -P 5.85684 0.00281 11.71388 0.001537 0.00268 -0.001992 -P 0.00271 5.85142 5.85142 -0.000294 0.001698 0.001698 -P 5.85684 11.71388 0.00281 0.001537 -0.001992 0.00268 -P 5.85142 0.00271 5.85142 0.001698 -0.000294 0.001698 -P 5.85142 5.85142 0.00271 0.001698 0.001698 -0.000294 -P 0.00869 14.63857 8.78766 -0.000437 -0.002874 -0.002346 -P 14.63857 0.00869 8.78766 -0.002874 -0.000437 -0.002346 -P 0.00869 8.78766 14.63857 -0.000437 -0.002346 -0.002874 -P 14.63857 8.78766 0.00869 -0.002874 -0.002346 -0.000437 -P 8.78766 0.00869 14.63857 -0.002346 -0.000437 -0.002874 -P 8.78766 14.63857 0.00869 -0.002346 -0.002874 -0.000437 -P 0.00128 8.78373 2.92057 0.000914 0.000333 0.005633 -P 0.00128 2.92057 8.78373 0.000914 0.005633 0.000333 -P 8.78373 0.00128 2.92057 0.000333 0.000914 0.005633 -P 2.92057 0.00128 8.78373 0.005633 0.000914 0.000333 -P 8.78373 2.92057 0.00128 0.000333 0.005633 0.000914 -P 2.92057 8.78373 0.00128 0.005633 0.000333 0.000914 -P 17.5576 14.63348 14.63348 0.000747 0.000258 0.000258 -P 14.63348 17.5576 14.63348 0.000258 0.000747 0.000258 -P 14.63348 14.63348 17.5576 0.000258 0.000258 0.000747 -P 17.55796 14.63538 2.92186 0.000202 -0.000246 -0.000168 -P 14.63538 17.55796 2.92186 -0.000246 0.000202 -0.000168 -P 17.55796 2.92186 14.63538 0.000202 -0.000168 -0.000246 -P 14.63538 2.92186 17.55796 -0.000246 -0.000168 0.000202 -P 2.92186 17.55796 14.63538 -0.000168 0.000202 -0.000246 -P 2.92186 14.63538 17.55796 -0.000168 -0.000246 0.000202 -P 0.00177 2.92312 2.92312 -0.000749 0.000347 0.000347 -P 2.92312 0.00177 2.92312 0.000347 -0.000749 0.000347 -P 2.92312 2.92312 0.00177 0.000347 0.000347 -0.000749 -P 17.55058 17.55058 11.71023 0.001358 0.001358 0.000505 -P 17.55058 11.71023 17.55058 0.001358 0.000505 0.001358 -P 11.71023 17.55058 17.55058 0.000505 0.001358 0.001358 -P 0.00193 0.00193 5.84696 -0.000626 -0.000626 0.000829 -P 0.00193 5.84696 0.00193 -0.000626 0.000829 -0.000626 -P 5.84696 0.00193 0.00193 0.000829 -0.000626 -0.000626 -P 17.56007 17.56007 17.56007 0.000124 0.000124 0.000124 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20956264 stress="-6.03171 0.09036 0.09036 0.09036 -6.03171 0.09036 0.09036 0.09036 -6.03171" pbc="T T T" -In 10.16514 10.16514 10.16514 0.009381 0.009381 0.009381 -In 10.53501 7.26477 7.26477 0.009791 0.00103 0.00103 -In 7.26477 10.53501 7.26477 0.00103 0.009791 0.00103 -In 7.26477 7.26477 10.53501 0.00103 0.00103 0.009791 -In 13.22587 10.27628 7.31411 -0.005204 -0.004218 0.00286 -In 13.22587 7.31411 10.27628 -0.005204 0.00286 -0.004218 -In 10.27628 13.22587 7.31411 -0.004218 -0.005204 0.00286 -In 10.27628 7.31411 13.22587 -0.004218 0.00286 -0.005204 -In 7.31411 13.22587 10.27628 0.00286 -0.005204 -0.004218 -In 7.31411 10.27628 13.22587 0.00286 -0.004218 -0.005204 -In 10.26326 10.26326 4.42384 -0.002076 -0.002076 0.007302 -In 10.26326 4.42384 10.26326 -0.002076 0.007302 -0.002076 -In 4.42384 10.26326 10.26326 0.007302 -0.002076 -0.002076 -In 7.29701 7.29701 4.35149 -0.001172 -0.001172 0.003001 -In 7.29701 4.35149 7.29701 -0.001172 0.003001 -0.001172 -In 4.35149 7.29701 7.29701 0.003001 -0.001172 -0.001172 -In 13.15128 13.15128 10.25678 0.002141 0.002141 -0.002378 -In 13.15128 10.25678 13.15128 0.002141 -0.002378 0.002141 -In 10.25678 13.15128 13.15128 -0.002378 0.002141 0.002141 -In 13.22263 7.32867 4.34808 -0.005003 -0.003736 0.006107 -In 13.22263 4.34808 7.32867 -0.005003 0.006107 -0.003736 -In 7.32867 13.22263 4.34808 -0.003736 -0.005003 0.006107 -In 4.34808 13.22263 7.32867 0.006107 -0.005003 -0.003736 -In 7.32867 4.34808 13.22263 -0.003736 0.006107 -0.005003 -In 4.34808 7.32867 13.22263 0.006107 -0.003736 -0.005003 -In 10.22416 4.35609 4.35609 0.006991 0.002689 0.002689 -In 4.35609 10.22416 4.35609 0.002689 0.006991 0.002689 -In 4.35609 4.35609 10.22416 0.002689 0.002689 0.006991 -In 16.11142 10.24923 10.24923 0.002179 0.001424 0.001424 -In 10.24923 16.11142 10.24923 0.001424 0.002179 0.001424 -In 10.24923 10.24923 16.11142 0.001424 0.001424 0.002179 -In 16.1091 7.31654 7.31654 0.001905 0.000287 0.000287 -In 13.18224 13.18224 4.38835 -0.000177 -0.000177 0.002512 -In 13.18224 4.38835 13.18224 -0.000177 0.002512 -0.000177 -In 7.31654 16.1091 7.31654 0.000287 0.001905 0.000287 -In 7.31654 7.31654 16.1091 0.000287 0.000287 0.001905 -In 4.38835 13.18224 13.18224 0.002512 -0.000177 -0.000177 -In 10.24893 7.31788 1.4623 0.001951 0.000657 0.002673 -In 7.31788 10.24893 1.4623 0.000657 0.001951 0.002673 -In 10.24893 1.4623 7.31788 0.001951 0.002673 0.000657 -In 7.31788 1.4623 10.24893 0.000657 0.002673 0.001951 -In 1.4623 10.24893 7.31788 0.002673 0.001951 0.000657 -In 1.4623 7.31788 10.24893 0.002673 0.000657 0.001951 -In 4.395 4.395 4.395 0.000518 0.000518 0.000518 -In 16.11013 13.18699 7.31854 -8.4e-5 -0.001348 0.001883 -In 13.18699 16.11013 7.31854 -0.001348 -8.4e-5 0.001883 -In 16.11013 7.31854 13.18699 -8.4e-5 0.001883 -0.001348 -In 13.18699 7.31854 16.11013 -0.001348 0.001883 -8.4e-5 -In 7.31854 16.11013 13.18699 0.001883 -8.4e-5 -0.001348 -In 7.31854 13.18699 16.11013 0.001883 -0.001348 -8.4e-5 -In 16.10984 10.25057 4.38628 0.000334 0.000286 0.000461 -In 16.10984 4.38628 10.25057 0.000334 0.000461 0.000286 -In 10.25057 16.10984 4.38628 0.000286 0.000334 0.000461 -In 10.25057 4.38628 16.10984 0.000286 0.000461 0.000334 -In 4.38628 16.10984 10.25057 0.000461 0.000334 0.000286 -In 4.38628 10.25057 16.10984 0.000461 0.000286 0.000334 -In 13.17083 10.24871 1.47221 8.4e-5 0.001796 0.002135 -In 10.24871 13.17083 1.47221 0.001796 8.4e-5 0.002135 -In 13.17083 1.47221 10.24871 8.4e-5 0.002135 0.001796 -In 10.24871 1.47221 13.17083 0.001796 0.002135 8.4e-5 -In 1.47221 13.17083 10.24871 0.002135 8.4e-5 0.001796 -In 1.47221 10.24871 13.17083 0.002135 0.001796 8.4e-5 -In 7.31235 4.37778 1.45656 -0.000555 -0.000969 -0.001464 -In 7.31235 1.45656 4.37778 -0.000555 -0.001464 -0.000969 -In 4.37778 7.31235 1.45656 -0.000969 -0.000555 -0.001464 -In 4.37778 1.45656 7.31235 -0.000969 -0.001464 -0.000555 -In 1.45656 7.31235 4.37778 -0.001464 -0.000555 -0.000969 -In 1.45656 4.37778 7.31235 -0.001464 -0.000969 -0.000555 -In 16.09487 13.17164 13.17164 -0.001095 -0.000701 -0.000701 -In 13.17164 16.09487 13.17164 -0.000701 -0.001095 -0.000701 -In 13.17164 13.17164 16.09487 -0.000701 -0.000701 -0.001095 -In 16.10728 4.38693 4.38693 -0.000993 -0.000502 -0.000502 -In 4.38693 16.10728 4.38693 -0.000502 -0.000993 -0.000502 -In 4.38693 4.38693 16.10728 -0.000502 -0.000502 -0.000993 -In 13.17459 4.38545 1.45709 0.001 9.5e-5 -0.000176 -In 13.17459 1.45709 4.38545 0.001 -0.000176 9.5e-5 -In 4.38545 13.17459 1.45709 9.5e-5 0.001 -0.000176 -In 1.45709 13.17459 4.38545 -0.000176 0.001 9.5e-5 -In 4.38545 1.45709 13.17459 9.5e-5 -0.000176 0.001 -In 1.45709 4.38545 13.17459 -0.000176 9.5e-5 0.001 -In 16.0876 16.0876 10.24794 -0.000867 -0.000867 0.001816 -In 16.0876 10.24794 16.0876 -0.000867 0.001816 -0.000867 -In 10.24794 16.0876 16.0876 0.001816 -0.000867 -0.000867 -In 16.11075 7.32036 1.45213 -0.001575 0.000155 0.000354 -In 16.11075 1.45213 7.32036 -0.001575 0.000354 0.000155 -In 7.32036 16.11075 1.45213 0.000155 -0.001575 0.000354 -In 1.45213 16.11075 7.32036 0.000354 -0.001575 0.000155 -In 7.32036 1.45213 16.11075 0.000155 0.000354 -0.001575 -In 1.45213 7.32036 16.11075 0.000354 0.000155 -0.001575 -In 10.25022 1.45129 1.45129 -0.000829 -0.000786 -0.000786 -In 1.45129 10.25022 1.45129 -0.000786 -0.000829 -0.000786 -In 1.45129 1.45129 10.25022 -0.000786 -0.000786 -0.000829 -In 16.10035 16.10035 4.3857 -0.000152 -0.000152 6.7e-5 -In 16.10035 4.3857 16.10035 -0.000152 6.7e-5 -0.000152 -In 16.09573 13.17272 1.45888 -0.000645 -0.000738 -0.000404 -In 13.17272 16.09573 1.45888 -0.000738 -0.000645 -0.000404 -In 4.3857 16.10035 16.10035 6.7e-5 -0.000152 -0.000152 -In 16.09573 1.45888 13.17272 -0.000645 -0.000404 -0.000738 -In 13.17272 1.45888 16.09573 -0.000738 -0.000404 -0.000645 -In 1.45888 16.09573 13.17272 -0.000404 -0.000645 -0.000738 -In 1.45888 13.17272 16.09573 -0.000404 -0.000738 -0.000645 -In 4.38665 1.46504 1.46504 6.4e-5 -0.001389 -0.001389 -In 1.46504 4.38665 1.46504 -0.001389 6.4e-5 -0.001389 -In 1.46504 1.46504 4.38665 -0.001389 -0.001389 6.4e-5 -In 16.09758 16.09758 16.09758 -0.000735 -0.000735 -0.000735 -In 16.09815 1.46136 1.46136 -0.000785 -0.001034 -0.001034 -In 1.46136 16.09815 1.46136 -0.001034 -0.000785 -0.001034 -In 1.46136 1.46136 16.09815 -0.001034 -0.001034 -0.000785 -P 7.99845 7.99845 7.99845 0.005944 0.005944 0.005944 -P 11.79512 8.79369 8.79369 -0.009665 -0.005429 -0.005429 -P 8.79369 11.79512 8.79369 -0.005429 -0.009665 -0.005429 -P 8.79369 8.79369 11.79512 -0.005429 -0.005429 -0.009665 -P 8.72518 8.72518 5.89392 -0.004944 -0.004944 -0.015063 -P 8.72518 5.89392 8.72518 -0.004944 -0.015063 -0.004944 -P 5.89392 8.72518 8.72518 -0.015063 -0.004944 -0.004944 -P 11.65352 11.65352 11.65352 0.007459 0.007459 0.007459 -P 11.72704 11.72704 5.87551 -0.004169 -0.004169 -0.002077 -P 11.72704 5.87551 11.72704 -0.004169 -0.002077 -0.004169 -P 5.87551 11.72704 11.72704 -0.002077 -0.004169 -0.004169 -P 11.81009 5.76031 5.76031 -0.013429 0.012003 0.012003 -P 5.76031 11.81009 5.76031 0.012003 -0.013429 0.012003 -P 5.76031 5.76031 11.81009 0.012003 0.012003 -0.013429 -P 5.85746 5.85746 5.85746 -0.001289 -0.001289 -0.001289 -P 14.65853 11.729 8.79455 -0.002272 -0.002888 -0.001674 -P 14.65853 8.79455 11.729 -0.002272 -0.001674 -0.002888 -P 11.729 14.65853 8.79455 -0.002888 -0.002272 -0.001674 -P 11.729 8.79455 14.65853 -0.002888 -0.001674 -0.002272 -P 8.79455 14.65853 11.729 -0.001674 -0.002272 -0.002888 -P 8.79455 11.729 14.65853 -0.001674 -0.002888 -0.002272 -P 14.65076 8.78271 5.84949 0.001819 -0.000713 0.001209 -P 14.65076 5.84949 8.78271 0.001819 0.001209 -0.000713 -P 8.78271 14.65076 5.84949 -0.000713 0.001819 0.001209 -P 5.84949 14.65076 8.78271 0.001209 0.001819 -0.000713 -P 8.78271 5.84949 14.65076 -0.000713 0.001209 0.001819 -P 5.84949 8.78271 14.65076 0.001209 -0.000713 0.001819 -P 11.70034 8.78242 2.94154 -0.002633 -0.000599 0.002607 -P 8.78242 11.70034 2.94154 -0.000599 -0.002633 0.002607 -P 11.70034 2.94154 8.78242 -0.002633 0.002607 -0.000599 -P 8.78242 2.94154 11.70034 -0.000599 0.002607 -0.002633 -P 2.94154 11.70034 8.78242 0.002607 -0.002633 -0.000599 -P 2.94154 8.78242 11.70034 0.002607 -0.000599 -0.002633 -P 8.78099 5.84484 2.90958 0.002713 0.000724 0.000502 -P 8.78099 2.90958 5.84484 0.002713 0.000502 0.000724 -P 5.84484 8.78099 2.90958 0.000724 0.002713 0.000502 -P 5.84484 2.90958 8.78099 0.000724 0.000502 0.002713 -P 2.90958 8.78099 5.84484 0.000502 0.002713 0.000724 -P 2.90958 5.84484 8.78099 0.000502 0.000724 0.002713 -P 14.62221 14.62221 11.70705 0.00052 0.00052 6.1e-5 -P 14.62221 11.70705 14.62221 0.00052 6.1e-5 0.00052 -P 11.70705 14.62221 14.62221 6.1e-5 0.00052 0.00052 -P 0.00527 8.78259 8.78259 0.001157 0.000427 0.000427 -P 14.64199 14.64199 5.85588 -0.00049 -0.00049 0.001974 -P 14.64199 5.85588 14.64199 -0.00049 0.001974 -0.00049 -P 8.78259 0.00527 8.78259 0.000427 0.001157 0.000427 -P 8.78259 8.78259 0.00527 0.000427 0.000427 0.001157 -P 5.85588 14.64199 14.64199 0.001974 -0.00049 -0.00049 -P 14.63814 11.7104 2.93049 -0.000727 -0.000178 0.002005 -P 11.7104 14.63814 2.93049 -0.000178 -0.000727 0.002005 -P 14.63814 2.93049 11.7104 -0.000727 0.002005 -0.000178 -P 11.7104 2.93049 14.63814 -0.000178 0.002005 -0.000727 -P 2.93049 14.63814 11.7104 0.002005 -0.000727 -0.000178 -P 14.65868 5.84337 2.9037 -0.003163 0.001839 0.002861 -P 2.93049 11.7104 14.63814 0.002005 -0.000178 -0.000727 -P 14.65868 2.9037 5.84337 -0.003163 0.002861 0.001839 -P 5.84337 14.65868 2.9037 0.001839 -0.003163 0.002861 -P 2.9037 14.65868 5.84337 0.002861 -0.003163 0.001839 -P 5.84337 2.9037 14.65868 0.001839 0.002861 -0.003163 -P 2.9037 5.84337 14.65868 0.002861 0.001839 -0.003163 -P 11.71457 2.91222 2.91222 0.001154 -0.000324 -0.000324 -P 2.91222 11.71457 2.91222 -0.000324 0.001154 -0.000324 -P 2.91222 2.91222 11.71457 -0.000324 -0.000324 0.001154 -P 5.84898 2.92744 2.92744 -0.00038 -0.001608 -0.001608 -P 2.92744 5.84898 2.92744 -0.001608 -0.00038 -0.001608 -P 2.92744 2.92744 5.84898 -0.001608 -0.001608 -0.00038 -P 0.00867 11.71238 11.71238 0.002506 -0.001771 -0.001771 -P 11.71238 0.00867 11.71238 -0.001771 0.002506 -0.001771 -P 11.71238 11.71238 0.00867 -0.001771 -0.001771 0.002506 -P 0.00299 11.71378 5.85691 0.001071 -0.000513 0.001243 -P 0.00299 5.85691 11.71378 0.001071 0.001243 -0.000513 -P 11.71378 0.00299 5.85691 -0.000513 0.001071 0.001243 -P 11.71378 5.85691 0.00299 -0.000513 0.001243 0.001071 -P 5.85691 0.00299 11.71378 0.001243 0.001071 -0.000513 -P 0.00269 5.85147 5.85147 -0.000593 0.000703 0.000703 -P 5.85691 11.71378 0.00299 0.001243 -0.000513 0.001071 -P 5.85147 0.00269 5.85147 0.000703 -0.000593 0.000703 -P 5.85147 5.85147 0.00269 0.000703 0.000703 -0.000593 -P 0.00867 14.63841 8.78763 -0.000645 -0.00203 -0.000577 -P 14.63841 0.00867 8.78763 -0.00203 -0.000645 -0.000577 -P 0.00867 8.78763 14.63841 -0.000645 -0.000577 -0.00203 -P 14.63841 8.78763 0.00867 -0.00203 -0.000577 -0.000645 -P 8.78763 0.00867 14.63841 -0.000577 -0.000645 -0.00203 -P 8.78763 14.63841 0.00867 -0.000577 -0.00203 -0.000645 -P 0.00129 8.78377 2.92083 -0.000258 0.000432 0.002448 -P 0.00129 2.92083 8.78377 -0.000258 0.002448 0.000432 -P 8.78377 0.00129 2.92083 0.000432 -0.000258 0.002448 -P 2.92083 0.00129 8.78377 0.002448 -0.000258 0.000432 -P 8.78377 2.92083 0.00129 0.000432 0.002448 -0.000258 -P 2.92083 8.78377 0.00129 0.002448 0.000432 -0.000258 -P 17.55761 14.63349 14.63349 0.000146 -0.000205 -0.000205 -P 14.63349 17.55761 14.63349 -0.000205 0.000146 -0.000205 -P 14.63349 14.63349 17.55761 -0.000205 -0.000205 0.000146 -P 17.55797 14.63536 2.92183 -0.00046 -5.3e-5 -0.000336 -P 14.63536 17.55797 2.92183 -5.3e-5 -0.00046 -0.000336 -P 17.55797 2.92183 14.63536 -0.00046 -0.000336 -5.3e-5 -P 14.63536 2.92183 17.55797 -5.3e-5 -0.000336 -0.00046 -P 2.92183 17.55797 14.63536 -0.000336 -0.00046 -5.3e-5 -P 2.92183 14.63536 17.55797 -0.000336 -5.3e-5 -0.00046 -P 0.00168 2.92311 2.92311 -0.000591 -0.000274 -0.000274 -P 2.92311 0.00168 2.92311 -0.000274 -0.000591 -0.000274 -P 2.92311 2.92311 0.00168 -0.000274 -0.000274 -0.000591 -P 17.55064 17.55064 11.71025 0.000654 0.000654 0.000555 -P 17.55064 11.71025 17.55064 0.000654 0.000555 0.000654 -P 11.71025 17.55064 17.55064 0.000555 0.000654 0.000654 -P 0.00188 0.00188 5.84702 -0.000768 -0.000768 0.000647 -P 0.00188 5.84702 0.00188 -0.000768 0.000647 -0.000768 -P 5.84702 0.00188 0.00188 0.000647 -0.000768 -0.000768 -P 17.56005 17.56005 17.56005 -0.000241 -0.000241 -0.000241 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20979043 stress="-6.02483 0.09114 0.09114 0.09114 -6.02483 0.09114 0.09114 0.09114 -6.02483" pbc="T T T" -In 10.16659 10.16659 10.16659 0.003457 0.003457 0.003457 -In 10.53309 7.26464 7.26464 0.012734 0.009345 0.009345 -In 7.26464 10.53309 7.26464 0.009345 0.012734 0.009345 -In 7.26464 7.26464 10.53309 0.009345 0.009345 0.012734 -In 13.22563 10.27596 7.31422 -0.006731 -0.005532 0.001731 -In 13.22563 7.31422 10.27596 -0.006731 0.001731 -0.005532 -In 10.27596 13.22563 7.31422 -0.005532 -0.006731 0.001731 -In 10.27596 7.31422 13.22563 -0.005532 0.001731 -0.006731 -In 7.31422 13.22563 10.27596 0.001731 -0.006731 -0.005532 -In 7.31422 10.27596 13.22563 0.001731 -0.005532 -0.006731 -In 10.26274 10.26274 4.42458 -0.002035 -0.002035 0.003515 -In 10.26274 4.42458 10.26274 -0.002035 0.003515 -0.002035 -In 4.42458 10.26274 10.26274 0.003515 -0.002035 -0.002035 -In 7.2973 7.2973 4.35157 -0.007167 -0.007167 -0.000832 -In 7.2973 4.35157 7.2973 -0.007167 -0.000832 -0.007167 -In 4.35157 7.2973 7.2973 -0.000832 -0.007167 -0.007167 -In 13.15128 13.15128 10.25675 0.00422 0.00422 -0.005752 -In 13.15128 10.25675 13.15128 0.00422 -0.005752 0.00422 -In 10.25675 13.15128 13.15128 -0.005752 0.00422 0.00422 -In 13.22235 7.32856 4.34854 -0.007053 -0.003616 0.007597 -In 13.22235 4.34854 7.32856 -0.007053 0.007597 -0.003616 -In 7.32856 13.22235 4.34854 -0.003616 -0.007053 0.007597 -In 4.34854 13.22235 7.32856 0.007597 -0.007053 -0.003616 -In 7.32856 4.34854 13.22235 -0.003616 0.007597 -0.007053 -In 4.34854 7.32856 13.22235 0.007597 -0.003616 -0.007053 -In 10.22483 4.35612 4.35612 0.004531 0.004964 0.004964 -In 4.35612 10.22483 4.35612 0.004964 0.004531 0.004964 -In 4.35612 4.35612 10.22483 0.004964 0.004964 0.004531 -In 16.11149 10.24935 10.24935 0.00254 -0.000465 -0.000465 -In 10.24935 16.11149 10.24935 -0.000465 0.00254 -0.000465 -In 10.24935 10.24935 16.11149 -0.000465 -0.000465 0.00254 -In 16.10919 7.31658 7.31658 0.003087 0.000943 0.000943 -In 13.18222 13.18222 4.38863 -0.000617 -0.000617 0.002704 -In 13.18222 4.38863 13.18222 -0.000617 0.002704 -0.000617 -In 7.31658 16.10919 7.31658 0.000943 0.003087 0.000943 -In 7.31658 7.31658 16.10919 0.000943 0.000943 0.003087 -In 4.38863 13.18222 13.18222 0.002704 -0.000617 -0.000617 -In 10.2491 7.31795 1.46255 0.000461 0.001085 0.001843 -In 7.31795 10.2491 1.46255 0.001085 0.000461 0.001843 -In 10.2491 1.46255 7.31795 0.000461 0.001843 0.001085 -In 7.31795 1.46255 10.2491 0.001085 0.001843 0.000461 -In 1.46255 10.2491 7.31795 0.001843 0.000461 0.001085 -In 1.46255 7.31795 10.2491 0.001843 0.001085 0.000461 -In 4.39473 4.39473 4.39473 0.002762 0.002762 0.002762 -In 16.11008 13.18679 7.31876 0.000248 -0.001664 -0.000297 -In 13.18679 16.11008 7.31876 -0.001664 0.000248 -0.000297 -In 16.11008 7.31876 13.18679 0.000248 -0.000297 -0.001664 -In 13.18679 7.31876 16.11008 -0.001664 -0.000297 0.000248 -In 7.31876 16.11008 13.18679 -0.000297 0.000248 -0.001664 -In 7.31876 13.18679 16.11008 -0.000297 -0.001664 0.000248 -In 16.10975 10.25059 4.38644 0.001431 0.000287 0.000871 -In 16.10975 4.38644 10.25059 0.001431 0.000871 0.000287 -In 10.25059 16.10975 4.38644 0.000287 0.001431 0.000871 -In 10.25059 4.38644 16.10975 0.000287 0.000871 0.001431 -In 4.38644 16.10975 10.25059 0.000871 0.001431 0.000287 -In 4.38644 10.25059 16.10975 0.000871 0.000287 0.001431 -In 13.17086 10.24881 1.47238 -0.000946 -0.000539 0.003607 -In 10.24881 13.17086 1.47238 -0.000539 -0.000946 0.003607 -In 13.17086 1.47238 10.24881 -0.000946 0.003607 -0.000539 -In 10.24881 1.47238 13.17086 -0.000539 0.003607 -0.000946 -In 1.47238 13.17086 10.24881 0.003607 -0.000946 -0.000539 -In 1.47238 10.24881 13.17086 0.003607 -0.000539 -0.000946 -In 7.31226 4.37772 1.45641 0.000324 0.001112 0.000813 -In 7.31226 1.45641 4.37772 0.000324 0.000813 0.001112 -In 4.37772 7.31226 1.45641 0.001112 0.000324 0.000813 -In 4.37772 1.45641 7.31226 0.001112 0.000813 0.000324 -In 1.45641 7.31226 4.37772 0.000813 0.000324 0.001112 -In 1.45641 4.37772 7.31226 0.000813 0.001112 0.000324 -In 16.09478 13.17162 13.17162 0.001001 -0.001919 -0.001919 -In 13.17162 16.09478 13.17162 -0.001919 0.001001 -0.001919 -In 13.17162 13.17162 16.09478 -0.001919 -0.001919 0.001001 -In 16.10722 4.38685 4.38685 -0.001073 0.000701 0.000701 -In 4.38685 16.10722 4.38685 0.000701 -0.001073 0.000701 -In 4.38685 4.38685 16.10722 0.000701 0.000701 -0.001073 -In 13.17467 4.3854 1.45705 0.000458 0.001178 0.000176 -In 13.17467 1.45705 4.3854 0.000458 0.000176 0.001178 -In 4.3854 13.17467 1.45705 0.001178 0.000458 0.000176 -In 1.45705 13.17467 4.3854 0.000176 0.000458 0.001178 -In 4.3854 1.45705 13.17467 0.001178 0.000176 0.000458 -In 1.45705 4.3854 13.17467 0.000176 0.001178 0.000458 -In 16.08751 16.08751 10.24816 0.000437 0.000437 -0.001023 -In 16.08751 10.24816 16.08751 0.000437 -0.001023 0.000437 -In 10.24816 16.08751 16.08751 -0.001023 0.000437 0.000437 -In 16.11052 7.32037 1.45209 0.0 0.001443 0.001853 -In 16.11052 1.45209 7.32037 0.0 0.001853 0.001443 -In 7.32037 16.11052 1.45209 0.001443 0.0 0.001853 -In 1.45209 16.11052 7.32037 0.001853 0.0 0.001443 -In 7.32037 1.45209 16.11052 0.001443 0.001853 0.0 -In 1.45209 7.32037 16.11052 0.001853 0.001443 0.0 -In 10.2503 1.45127 1.45127 -0.003969 -0.00062 -0.00062 -In 1.45127 10.2503 1.45127 -0.00062 -0.003969 -0.00062 -In 1.45127 1.45127 10.2503 -0.00062 -0.00062 -0.003969 -In 16.10031 16.10031 4.38565 -0.000247 -0.000247 0.000544 -In 16.10031 4.38565 16.10031 -0.000247 0.000544 -0.000247 -In 16.09566 13.1727 1.45883 -0.000842 -0.00146 0.000996 -In 13.1727 16.09566 1.45883 -0.00146 -0.000842 0.000996 -In 4.38565 16.10031 16.10031 0.000544 -0.000247 -0.000247 -In 16.09566 1.45883 13.1727 -0.000842 0.000996 -0.00146 -In 13.1727 1.45883 16.09566 -0.00146 0.000996 -0.000842 -In 1.45883 16.09566 13.1727 0.000996 -0.000842 -0.00146 -In 1.45883 13.1727 16.09566 0.000996 -0.00146 -0.000842 -In 4.38654 1.46489 1.46489 0.000974 -0.000717 -0.000717 -In 1.46489 4.38654 1.46489 -0.000717 0.000974 -0.000717 -In 1.46489 1.46489 4.38654 -0.000717 -0.000717 0.000974 -In 16.09752 16.09752 16.09752 -0.000266 -0.000266 -0.000266 -In 16.0981 1.46126 1.46126 -0.000625 -0.000419 -0.000419 -In 1.46126 16.0981 1.46126 -0.000419 -0.000625 -0.000419 -In 1.46126 1.46126 16.0981 -0.000419 -0.000419 -0.000625 -P 8.00017 8.00017 8.00017 -0.003345 -0.003345 -0.003345 -P 11.79417 8.793 8.793 -0.007605 0.00024 0.00024 -P 8.793 11.79417 8.793 0.00024 -0.007605 0.00024 -P 8.793 8.793 11.79417 0.00024 0.00024 -0.007605 -P 8.72459 8.72459 5.89387 -0.000378 -0.000378 -0.013228 -P 8.72459 5.89387 8.72459 -0.000378 -0.013228 -0.000378 -P 5.89387 8.72459 8.72459 -0.013228 -0.000378 -0.000378 -P 11.65427 11.65427 11.65427 0.006595 0.006595 0.006595 -P 11.72669 11.72669 5.87526 -0.002047 -0.002047 0.001443 -P 11.72669 5.87526 11.72669 -0.002047 0.001443 -0.002047 -P 5.87526 11.72669 11.72669 0.001443 -0.002047 -0.002047 -P 11.80802 5.76226 5.76226 0.002182 -0.004445 -0.004445 -P 5.76226 11.80802 5.76226 -0.004445 0.002182 -0.004445 -P 5.76226 5.76226 11.80802 -0.004445 -0.004445 0.002182 -P 5.85747 5.85747 5.85747 -0.002723 -0.002723 -0.002723 -P 14.65838 11.72872 8.79447 -0.002973 -0.002167 -0.000217 -P 14.65838 8.79447 11.72872 -0.002973 -0.000217 -0.002167 -P 11.72872 14.65838 8.79447 -0.002167 -0.002973 -0.000217 -P 11.72872 8.79447 14.65838 -0.002167 -0.000217 -0.002973 -P 8.79447 14.65838 11.72872 -0.000217 -0.002973 -0.002167 -P 8.79447 11.72872 14.65838 -0.000217 -0.002167 -0.002973 -P 14.65098 8.7826 5.84958 -0.000206 9.4e-5 0.001116 -P 14.65098 5.84958 8.7826 -0.000206 0.001116 9.4e-5 -P 8.7826 14.65098 5.84958 9.4e-5 -0.000206 0.001116 -P 5.84958 14.65098 8.7826 0.001116 -0.000206 9.4e-5 -P 8.7826 5.84958 14.65098 9.4e-5 0.001116 -0.000206 -P 5.84958 8.7826 14.65098 0.001116 9.4e-5 -0.000206 -P 11.7001 8.78237 2.94185 -0.000374 0.001251 0.002661 -P 8.78237 11.7001 2.94185 0.001251 -0.000374 0.002661 -P 11.7001 2.94185 8.78237 -0.000374 0.002661 0.001251 -P 8.78237 2.94185 11.7001 0.001251 0.002661 -0.000374 -P 2.94185 11.7001 8.78237 0.002661 -0.000374 0.001251 -P 2.94185 8.78237 11.7001 0.002661 0.001251 -0.000374 -P 8.78129 5.84482 2.90959 0.000431 -0.000154 0.001249 -P 8.78129 2.90959 5.84482 0.000431 0.001249 -0.000154 -P 5.84482 8.78129 2.90959 -0.000154 0.000431 0.001249 -P 5.84482 2.90959 8.78129 -0.000154 0.001249 0.000431 -P 2.90959 8.78129 5.84482 0.001249 0.000431 -0.000154 -P 2.90959 5.84482 8.78129 0.001249 -0.000154 0.000431 -P 14.62219 14.62219 11.70694 2.7e-5 2.7e-5 0.00146 -P 14.62219 11.70694 14.62219 2.7e-5 0.00146 2.7e-5 -P 11.70694 14.62219 14.62219 0.00146 2.7e-5 2.7e-5 -P 0.00545 8.7826 8.7826 0.000711 0.001077 0.001077 -P 14.64203 14.64203 5.85606 -0.000911 -0.000911 0.002161 -P 14.64203 5.85606 14.64203 -0.000911 0.002161 -0.000911 -P 8.7826 0.00545 8.7826 0.001077 0.000711 0.001077 -P 8.7826 8.7826 0.00545 0.001077 0.001077 0.000711 -P 5.85606 14.64203 14.64203 0.002161 -0.000911 -0.000911 -P 14.63808 11.71036 2.93072 2.3e-5 0.001135 0.000906 -P 11.71036 14.63808 2.93072 0.001135 2.3e-5 0.000906 -P 14.63808 2.93072 11.71036 2.3e-5 0.000906 0.001135 -P 11.71036 2.93072 14.63808 0.001135 0.000906 2.3e-5 -P 2.93072 14.63808 11.71036 0.000906 2.3e-5 0.001135 -P 14.65845 5.84353 2.90393 -0.003675 0.000219 0.00308 -P 2.93072 11.71036 14.63808 0.000906 0.001135 2.3e-5 -P 14.65845 2.90393 5.84353 -0.003675 0.00308 0.000219 -P 5.84353 14.65845 2.90393 0.000219 -0.003675 0.00308 -P 2.90393 14.65845 5.84353 0.00308 -0.003675 0.000219 -P 5.84353 2.90393 14.65845 0.000219 0.00308 -0.003675 -P 2.90393 5.84353 14.65845 0.00308 0.000219 -0.003675 -P 11.71458 2.91213 2.91213 0.003549 0.000438 0.000438 -P 2.91213 11.71458 2.91213 0.000438 0.003549 0.000438 -P 2.91213 2.91213 11.71458 0.000438 0.000438 0.003549 -P 5.84903 2.92732 2.92732 -0.001424 -0.001891 -0.001891 -P 2.92732 5.84903 2.92732 -0.001891 -0.001424 -0.001891 -P 2.92732 2.92732 5.84903 -0.001891 -0.001891 -0.001424 -P 0.009 11.7122 11.7122 -7.9e-5 0.000858 0.000858 -P 11.7122 0.009 11.7122 0.000858 -7.9e-5 0.000858 -P 11.7122 11.7122 0.009 0.000858 0.000858 -7.9e-5 -P 0.00321 11.71365 5.857 -0.000884 0.001274 0.000885 -P 0.00321 5.857 11.71365 -0.000884 0.000885 0.001274 -P 11.71365 0.00321 5.857 0.001274 -0.000884 0.000885 -P 11.71365 5.857 0.00321 0.001274 0.000885 -0.000884 -P 5.857 0.00321 11.71365 0.000885 -0.000884 0.001274 -P 0.00265 5.85153 5.85153 -0.000974 -0.000508 -0.000508 -P 5.857 11.71365 0.00321 0.000885 0.001274 -0.000884 -P 5.85153 0.00265 5.85153 -0.000508 -0.000974 -0.000508 -P 5.85153 5.85153 0.00265 -0.000508 -0.000508 -0.000974 -P 0.00865 14.63822 8.78759 -0.000917 -0.001031 0.001559 -P 14.63822 0.00865 8.78759 -0.001031 -0.000917 0.001559 -P 0.00865 8.78759 14.63822 -0.000917 0.001559 -0.001031 -P 14.63822 8.78759 0.00865 -0.001031 0.001559 -0.000917 -P 8.78759 0.00865 14.63822 0.001559 -0.000917 -0.001031 -P 8.78759 14.63822 0.00865 0.001559 -0.001031 -0.000917 -P 0.00131 8.78381 2.92115 -0.001689 0.000543 -0.00141 -P 0.00131 2.92115 8.78381 -0.001689 -0.00141 0.000543 -P 8.78381 0.00131 2.92115 0.000543 -0.001689 -0.00141 -P 2.92115 0.00131 8.78381 -0.00141 -0.001689 0.000543 -P 8.78381 2.92115 0.00131 0.000543 -0.00141 -0.001689 -P 2.92115 8.78381 0.00131 -0.00141 0.000543 -0.001689 -P 17.55761 14.6335 14.6335 -0.000595 -0.000772 -0.000772 -P 14.6335 17.55761 14.6335 -0.000772 -0.000595 -0.000772 -P 14.6335 14.6335 17.55761 -0.000772 -0.000772 -0.000595 -P 17.55798 14.63534 2.92179 -0.001274 0.000174 -0.000551 -P 14.63534 17.55798 2.92179 0.000174 -0.001274 -0.000551 -P 17.55798 2.92179 14.63534 -0.001274 -0.000551 0.000174 -P 14.63534 2.92179 17.55798 0.000174 -0.000551 -0.001274 -P 2.92179 17.55798 14.63534 -0.000551 -0.001274 0.000174 -P 2.92179 14.63534 17.55798 -0.000551 0.000174 -0.001274 -P 0.00156 2.92309 2.92309 -0.000412 -0.001038 -0.001038 -P 2.92309 0.00156 2.92309 -0.001038 -0.000412 -0.001038 -P 2.92309 2.92309 0.00156 -0.001038 -0.001038 -0.000412 -P 17.5507 17.5507 11.71028 -0.0002 -0.0002 0.000623 -P 17.5507 11.71028 17.5507 -0.0002 0.000623 -0.0002 -P 11.71028 17.5507 17.5507 0.000623 -0.0002 -0.0002 -P 0.00182 0.00182 5.84708 -0.000951 -0.000951 0.000416 -P 0.00182 5.84708 0.00182 -0.000951 0.000416 -0.000951 -P 5.84708 0.00182 0.00182 0.000416 -0.000951 -0.000951 -P 17.56003 17.56003 17.56003 -0.000695 -0.000695 -0.000695 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21004561 stress="-6.02214 0.10521 0.10521 0.10521 -6.02214 0.10521 0.10521 0.10521 -6.02214" pbc="T T T" -In 10.16725 10.16725 10.16725 0.004401 0.004401 0.004401 -In 10.53348 7.26528 7.26528 0.002382 0.003162 0.003162 -In 7.26528 10.53348 7.26528 0.003162 0.002382 0.003162 -In 7.26528 7.26528 10.53348 0.003162 0.003162 0.002382 -In 13.22507 10.27546 7.31438 -0.003968 -0.003505 0.000548 -In 13.22507 7.31438 10.27546 -0.003968 0.000548 -0.003505 -In 10.27546 13.22507 7.31438 -0.003505 -0.003968 0.000548 -In 10.27546 7.31438 13.22507 -0.003505 0.000548 -0.003968 -In 7.31438 13.22507 10.27546 0.000548 -0.003968 -0.003505 -In 7.31438 10.27546 13.22507 0.000548 -0.003505 -0.003968 -In 10.26245 10.26245 4.42504 -0.001303 -0.001303 0.000832 -In 10.26245 4.42504 10.26245 -0.001303 0.000832 -0.001303 -In 4.42504 10.26245 10.26245 0.000832 -0.001303 -0.001303 -In 7.29685 7.29685 4.35153 -0.006575 -0.006575 -0.00357 -In 7.29685 4.35153 7.29685 -0.006575 -0.00357 -0.006575 -In 4.35153 7.29685 7.29685 -0.00357 -0.006575 -0.006575 -In 13.15159 13.15159 10.25633 0.003733 0.003733 -0.003984 -In 13.15159 10.25633 13.15159 0.003733 -0.003984 0.003733 -In 10.25633 13.15159 13.15159 -0.003984 0.003733 0.003733 -In 13.22175 7.32827 4.34922 -0.003426 -0.000535 0.00419 -In 13.22175 4.34922 7.32827 -0.003426 0.00419 -0.000535 -In 7.32827 13.22175 4.34922 -0.000535 -0.003426 0.00419 -In 4.34922 13.22175 7.32827 0.00419 -0.003426 -0.000535 -In 7.32827 4.34922 13.22175 -0.000535 0.00419 -0.003426 -In 4.34922 7.32827 13.22175 0.00419 -0.000535 -0.003426 -In 10.22535 4.35649 4.35649 0.001076 0.001408 0.001408 -In 4.35649 10.22535 4.35649 0.001408 0.001076 0.001408 -In 4.35649 4.35649 10.22535 0.001408 0.001408 0.001076 -In 16.11169 10.24935 10.24935 0.000654 -0.000126 -0.000126 -In 10.24935 16.11169 10.24935 -0.000126 0.000654 -0.000126 -In 10.24935 10.24935 16.11169 -0.000126 -0.000126 0.000654 -In 16.10944 7.31666 7.31666 0.002113 0.001053 0.001053 -In 13.18216 13.18216 4.38891 -0.000677 -0.000677 0.002617 -In 13.18216 4.38891 13.18216 -0.000677 0.002617 -0.000677 -In 7.31666 16.10944 7.31666 0.001053 0.002113 0.001053 -In 7.31666 7.31666 16.10944 0.001053 0.001053 0.002113 -In 4.38891 13.18216 13.18216 0.002617 -0.000677 -0.000677 -In 10.24918 7.31806 1.46275 0.000296 0.000987 0.001057 -In 7.31806 10.24918 1.46275 0.000987 0.000296 0.001057 -In 10.24918 1.46275 7.31806 0.000296 0.001057 0.000987 -In 7.31806 1.46275 10.24918 0.000987 0.001057 0.000296 -In 1.46275 10.24918 7.31806 0.001057 0.000296 0.000987 -In 1.46275 7.31806 10.24918 0.001057 0.000987 0.000296 -In 4.39486 4.39486 4.39486 -0.000374 -0.000374 -0.000374 -In 16.11009 13.18661 7.3188 -0.000836 -0.00156 0.000564 -In 13.18661 16.11009 7.3188 -0.00156 -0.000836 0.000564 -In 16.11009 7.3188 13.18661 -0.000836 0.000564 -0.00156 -In 13.18661 7.3188 16.11009 -0.00156 0.000564 -0.000836 -In 7.3188 16.11009 13.18661 0.000564 -0.000836 -0.00156 -In 7.3188 13.18661 16.11009 0.000564 -0.00156 -0.000836 -In 16.10982 10.25062 4.38655 0.000602 0.000682 0.000672 -In 16.10982 4.38655 10.25062 0.000602 0.000672 0.000682 -In 10.25062 16.10982 4.38655 0.000682 0.000602 0.000672 -In 10.25062 4.38655 16.10982 0.000682 0.000672 0.000602 -In 4.38655 16.10982 10.25062 0.000672 0.000602 0.000682 -In 4.38655 10.25062 16.10982 0.000672 0.000682 0.000602 -In 13.1708 10.24879 1.47269 -0.000692 -0.000756 0.002794 -In 10.24879 13.1708 1.47269 -0.000756 -0.000692 0.002794 -In 13.1708 1.47269 10.24879 -0.000692 0.002794 -0.000756 -In 10.24879 1.47269 13.1708 -0.000756 0.002794 -0.000692 -In 1.47269 13.1708 10.24879 0.002794 -0.000692 -0.000756 -In 1.47269 10.24879 13.1708 0.002794 -0.000756 -0.000692 -In 7.31226 4.37778 1.45642 0.00088 0.000402 0.000809 -In 7.31226 1.45642 4.37778 0.00088 0.000809 0.000402 -In 4.37778 7.31226 1.45642 0.000402 0.00088 0.000809 -In 4.37778 1.45642 7.31226 0.000402 0.000809 0.00088 -In 1.45642 7.31226 4.37778 0.000809 0.00088 0.000402 -In 1.45642 4.37778 7.31226 0.000809 0.000402 0.00088 -In 16.09483 13.17147 13.17147 0.00084 -0.001122 -0.001122 -In 13.17147 16.09483 13.17147 -0.001122 0.00084 -0.001122 -In 13.17147 13.17147 16.09483 -0.001122 -0.001122 0.00084 -In 16.10713 4.38688 4.38688 -0.001344 -0.000164 -0.000164 -In 4.38688 16.10713 4.38688 -0.000164 -0.001344 -0.000164 -In 4.38688 4.38688 16.10713 -0.000164 -0.000164 -0.001344 -In 13.17473 4.38547 1.45705 0.001021 0.000834 -0.000251 -In 13.17473 1.45705 4.38547 0.001021 -0.000251 0.000834 -In 4.38547 13.17473 1.45705 0.000834 0.001021 -0.000251 -In 1.45705 13.17473 4.38547 -0.000251 0.001021 0.000834 -In 4.38547 1.45705 13.17473 0.000834 -0.000251 0.001021 -In 1.45705 4.38547 13.17473 -0.000251 0.000834 0.001021 -In 16.08751 16.08751 10.24814 0.000327 0.000327 -0.000401 -In 16.08751 10.24814 16.08751 0.000327 -0.000401 0.000327 -In 10.24814 16.08751 16.08751 -0.000401 0.000327 0.000327 -In 16.11046 7.32048 1.45222 -0.001784 0.000233 0.001406 -In 16.11046 1.45222 7.32048 -0.001784 0.001406 0.000233 -In 7.32048 16.11046 1.45222 0.000233 -0.001784 0.001406 -In 1.45222 16.11046 7.32048 0.001406 -0.001784 0.000233 -In 7.32048 1.45222 16.11046 0.000233 0.001406 -0.001784 -In 1.45222 7.32048 16.11046 0.001406 0.000233 -0.001784 -In 10.25003 1.45122 1.45122 -0.001481 0.000187 0.000187 -In 1.45122 10.25003 1.45122 0.000187 -0.001481 0.000187 -In 1.45122 1.45122 10.25003 0.000187 0.000187 -0.001481 -In 16.10027 16.10027 4.38567 -0.00079 -0.00079 0.000792 -In 16.10027 4.38567 16.10027 -0.00079 0.000792 -0.00079 -In 16.09558 13.17259 1.45889 -0.000679 -0.000586 0.000481 -In 13.17259 16.09558 1.45889 -0.000586 -0.000679 0.000481 -In 4.38567 16.10027 16.10027 0.000792 -0.00079 -0.00079 -In 16.09558 1.45889 13.17259 -0.000679 0.000481 -0.000586 -In 13.17259 1.45889 16.09558 -0.000586 0.000481 -0.000679 -In 1.45889 16.09558 13.17259 0.000481 -0.000679 -0.000586 -In 1.45889 13.17259 16.09558 0.000481 -0.000586 -0.000679 -In 4.38658 1.46479 1.46479 -0.000103 -0.001268 -0.001268 -In 1.46479 4.38658 1.46479 -0.001268 -0.000103 -0.001268 -In 1.46479 1.46479 4.38658 -0.001268 -0.001268 -0.000103 -In 16.09749 16.09749 16.09749 -0.000467 -0.000467 -0.000467 -In 16.09804 1.4612 1.4612 -0.000577 -0.000368 -0.000368 -In 1.4612 16.09804 1.4612 -0.000368 -0.000577 -0.000368 -In 1.4612 1.4612 16.09804 -0.000368 -0.000368 -0.000577 -P 8.00042 8.00042 8.00042 -0.006825 -0.006825 -0.006825 -P 11.79335 8.79282 8.79282 -0.001713 0.006581 0.006581 -P 8.79282 11.79335 8.79282 0.006581 -0.001713 0.006581 -P 8.79282 8.79282 11.79335 0.006581 0.006581 -0.001713 -P 8.7244 8.7244 5.8929 -0.000481 -0.000481 -0.003856 -P 8.7244 5.8929 8.7244 -0.000481 -0.003856 -0.000481 -P 5.8929 8.7244 8.7244 -0.003856 -0.000481 -0.000481 -P 11.65497 11.65497 11.65497 0.004171 0.004171 0.004171 -P 11.72645 11.72645 5.8753 -0.001447 -0.001447 0.002368 -P 11.72645 5.8753 11.72645 -0.001447 0.002368 -0.001447 -P 5.8753 11.72645 11.72645 0.002368 -0.001447 -0.001447 -P 11.8076 5.76248 5.76248 0.001248 -0.001709 -0.001709 -P 5.76248 11.8076 5.76248 -0.001709 0.001248 -0.001709 -P 5.76248 5.76248 11.8076 -0.001709 -0.001709 0.001248 -P 5.85728 5.85728 5.85728 -0.002071 -0.002071 -0.002071 -P 14.65812 11.72848 8.79444 -0.001747 -0.003346 -0.001357 -P 14.65812 8.79444 11.72848 -0.001747 -0.001357 -0.003346 -P 11.72848 14.65812 8.79444 -0.003346 -0.001747 -0.001357 -P 11.72848 8.79444 14.65812 -0.003346 -0.001357 -0.001747 -P 8.79444 14.65812 11.72848 -0.001357 -0.001747 -0.003346 -P 8.79444 11.72848 14.65812 -0.001357 -0.003346 -0.001747 -P 14.65103 8.78257 5.84969 -0.001491 -0.000533 0.001235 -P 14.65103 5.84969 8.78257 -0.001491 0.001235 -0.000533 -P 8.78257 14.65103 5.84969 -0.000533 -0.001491 0.001235 -P 5.84969 14.65103 8.78257 0.001235 -0.001491 -0.000533 -P 8.78257 5.84969 14.65103 -0.000533 0.001235 -0.001491 -P 5.84969 8.78257 14.65103 0.001235 -0.000533 -0.001491 -P 11.70001 8.78245 2.94213 0.000225 0.000515 0.003109 -P 8.78245 11.70001 2.94213 0.000515 0.000225 0.003109 -P 11.70001 2.94213 8.78245 0.000225 0.003109 0.000515 -P 8.78245 2.94213 11.70001 0.000515 0.003109 0.000225 -P 2.94213 11.70001 8.78245 0.003109 0.000225 0.000515 -P 2.94213 8.78245 11.70001 0.003109 0.000515 0.000225 -P 8.7814 5.8448 2.90969 0.000159 -0.00101 0.001428 -P 8.7814 2.90969 5.8448 0.000159 0.001428 -0.00101 -P 5.8448 8.7814 2.90969 -0.00101 0.000159 0.001428 -P 5.8448 2.90969 8.7814 -0.00101 0.001428 0.000159 -P 2.90969 8.7814 5.8448 0.001428 0.000159 -0.00101 -P 2.90969 5.8448 8.7814 0.001428 -0.00101 0.000159 -P 14.62218 14.62218 11.70702 0.000611 0.000611 0.000527 -P 14.62218 11.70702 14.62218 0.000611 0.000527 0.000611 -P 11.70702 14.62218 14.62218 0.000527 0.000611 0.000611 -P 0.00555 8.78269 8.78269 0.001725 0.000672 0.000672 -P 14.64197 14.64197 5.85628 -0.000502 -0.000502 0.001555 -P 14.64197 5.85628 14.64197 -0.000502 0.001555 -0.000502 -P 8.78269 0.00555 8.78269 0.000672 0.001725 0.000672 -P 8.78269 8.78269 0.00555 0.000672 0.000672 0.001725 -P 5.85628 14.64197 14.64197 0.001555 -0.000502 -0.000502 -P 14.63806 11.71044 2.93085 -0.000195 0.000417 0.001649 -P 11.71044 14.63806 2.93085 0.000417 -0.000195 0.001649 -P 14.63806 2.93085 11.71044 -0.000195 0.001649 0.000417 -P 11.71044 2.93085 14.63806 0.000417 0.001649 -0.000195 -P 2.93085 14.63806 11.71044 0.001649 -0.000195 0.000417 -P 14.65811 5.84359 2.90422 -0.002451 0.001668 0.002339 -P 2.93085 11.71044 14.63806 0.001649 0.000417 -0.000195 -P 14.65811 2.90422 5.84359 -0.002451 0.002339 0.001668 -P 5.84359 14.65811 2.90422 0.001668 -0.002451 0.002339 -P 2.90422 14.65811 5.84359 0.002339 -0.002451 0.001668 -P 5.84359 2.90422 14.65811 0.001668 0.002339 -0.002451 -P 2.90422 5.84359 14.65811 0.002339 0.001668 -0.002451 -P 11.71484 2.91214 2.91214 0.000221 0.000431 0.000431 -P 2.91214 11.71484 2.91214 0.000431 0.000221 0.000431 -P 2.91214 2.91214 11.71484 0.000431 0.000431 0.000221 -P 5.84894 2.92714 2.92714 -0.000685 -0.000194 -0.000194 -P 2.92714 5.84894 2.92714 -0.000194 -0.000685 -0.000194 -P 2.92714 2.92714 5.84894 -0.000194 -0.000194 -0.000685 -P 0.00908 11.71221 11.71221 0.001242 0.000224 0.000224 -P 11.71221 0.00908 11.71221 0.000224 0.001242 0.000224 -P 11.71221 11.71221 0.00908 0.000224 0.000224 0.001242 -P 0.0032 11.71371 5.85709 0.000256 0.000184 0.000675 -P 0.0032 5.85709 11.71371 0.000256 0.000675 0.000184 -P 11.71371 0.0032 5.85709 0.000184 0.000256 0.000675 -P 11.71371 5.85709 0.0032 0.000184 0.000675 0.000256 -P 5.85709 0.0032 11.71371 0.000675 0.000256 0.000184 -P 0.00257 5.85151 5.85151 8.6e-5 -0.000259 -0.000259 -P 5.85709 11.71371 0.0032 0.000675 0.000184 0.000256 -P 5.85151 0.00257 5.85151 -0.000259 8.6e-5 -0.000259 -P 5.85151 5.85151 0.00257 -0.000259 -0.000259 8.6e-5 -P 0.00857 14.63809 8.78769 0.000198 -0.00109 0.001132 -P 14.63809 0.00857 8.78769 -0.00109 0.000198 0.001132 -P 0.00857 8.78769 14.63809 0.000198 0.001132 -0.00109 -P 14.63809 8.78769 0.00857 -0.00109 0.001132 0.000198 -P 8.78769 0.00857 14.63809 0.001132 0.000198 -0.00109 -P 8.78769 14.63809 0.00857 0.001132 -0.00109 0.000198 -P 0.00119 8.78386 2.92114 -0.000741 -0.000204 -0.000108 -P 0.00119 2.92114 8.78386 -0.000741 -0.000108 -0.000204 -P 8.78386 0.00119 2.92114 -0.000204 -0.000741 -0.000108 -P 2.92114 0.00119 8.78386 -0.000108 -0.000741 -0.000204 -P 8.78386 2.92114 0.00119 -0.000204 -0.000108 -0.000741 -P 2.92114 8.78386 0.00119 -0.000108 -0.000204 -0.000741 -P 17.55757 14.63344 14.63344 -0.000201 -0.000966 -0.000966 -P 14.63344 17.55757 14.63344 -0.000966 -0.000201 -0.000966 -P 14.63344 14.63344 17.55757 -0.000966 -0.000966 -0.000201 -P 17.55789 14.63535 2.92174 -0.000853 -0.000301 0.00014 -P 14.63535 17.55789 2.92174 -0.000301 -0.000853 0.00014 -P 17.55789 2.92174 14.63535 -0.000853 0.00014 -0.000301 -P 14.63535 2.92174 17.55789 -0.000301 0.00014 -0.000853 -P 2.92174 17.55789 14.63535 0.00014 -0.000853 -0.000301 -P 2.92174 14.63535 17.55789 0.00014 -0.000301 -0.000853 -P 0.0015 2.92302 2.92302 -0.000571 -0.000249 -0.000249 -P 2.92302 0.0015 2.92302 -0.000249 -0.000571 -0.000249 -P 2.92302 2.92302 0.0015 -0.000249 -0.000249 -0.000571 -P 17.5507 17.5507 11.71033 0.000157 0.000157 -0.000442 -P 17.5507 11.71033 17.5507 0.000157 -0.000442 0.000157 -P 11.71033 17.5507 17.5507 -0.000442 0.000157 0.000157 -P 0.00173 0.00173 5.84713 -0.000594 -0.000594 0.001332 -P 0.00173 5.84713 0.00173 -0.000594 0.001332 -0.000594 -P 5.84713 0.00173 0.00173 0.001332 -0.000594 -0.000594 -P 17.55998 17.55998 17.55998 -0.000572 -0.000572 -0.000572 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21010091 stress="-6.02171 0.11977 0.11977 0.11977 -6.02171 0.11977 0.11977 0.11977 -6.02171" pbc="T T T" -In 10.16792 10.16792 10.16792 0.00548 0.00548 0.00548 -In 10.53388 7.26594 7.26594 -0.008612 -0.003899 -0.003899 -In 7.26594 10.53388 7.26594 -0.003899 -0.008612 -0.003899 -In 7.26594 7.26594 10.53388 -0.003899 -0.003899 -0.008612 -In 13.2245 10.27496 7.31454 -0.000809 -0.001171 -0.000753 -In 13.2245 7.31454 10.27496 -0.000809 -0.000753 -0.001171 -In 10.27496 13.2245 7.31454 -0.001171 -0.000809 -0.000753 -In 10.27496 7.31454 13.2245 -0.001171 -0.000753 -0.000809 -In 7.31454 13.2245 10.27496 -0.000753 -0.000809 -0.001171 -In 7.31454 10.27496 13.2245 -0.000753 -0.001171 -0.000809 -In 10.26215 10.26215 4.42552 -0.000436 -0.000436 -0.002154 -In 10.26215 4.42552 10.26215 -0.000436 -0.002154 -0.000436 -In 4.42552 10.26215 10.26215 -0.002154 -0.000436 -0.000436 -In 7.2964 7.2964 4.35149 -0.005237 -0.005237 -0.006293 -In 7.2964 4.35149 7.2964 -0.005237 -0.006293 -0.005237 -In 4.35149 7.2964 7.2964 -0.006293 -0.005237 -0.005237 -In 13.15191 13.15191 10.25589 0.002904 0.002904 -0.00149 -In 13.15191 10.25589 13.15191 0.002904 -0.00149 0.002904 -In 10.25589 13.15191 13.15191 -0.00149 0.002904 0.002904 -In 13.22115 7.32797 4.34992 0.000603 0.002804 0.000423 -In 13.22115 4.34992 7.32797 0.000603 0.000423 0.002804 -In 7.32797 13.22115 4.34992 0.002804 0.000603 0.000423 -In 4.34992 13.22115 7.32797 0.000423 0.000603 0.002804 -In 7.32797 4.34992 13.22115 0.002804 0.000423 0.000603 -In 4.34992 7.32797 13.22115 0.000423 0.002804 0.000603 -In 10.22588 4.35686 4.35686 -0.002777 -0.002702 -0.002702 -In 4.35686 10.22588 4.35686 -0.002702 -0.002777 -0.002702 -In 4.35686 4.35686 10.22588 -0.002702 -0.002702 -0.002777 -In 16.1119 10.24935 10.24935 -0.001452 0.000333 0.000333 -In 10.24935 16.1119 10.24935 0.000333 -0.001452 0.000333 -In 10.24935 10.24935 16.1119 0.000333 0.000333 -0.001452 -In 16.10969 7.31675 7.31675 0.000893 0.001105 0.001105 -In 13.18211 13.18211 4.38919 -0.000724 -0.000724 0.002331 -In 13.18211 4.38919 13.18211 -0.000724 0.002331 -0.000724 -In 7.31675 16.10969 7.31675 0.001105 0.000893 0.001105 -In 7.31675 7.31675 16.10969 0.001105 0.001105 0.000893 -In 4.38919 13.18211 13.18211 0.002331 -0.000724 -0.000724 -In 10.24926 7.31816 1.46296 0.000305 0.000943 0.000375 -In 7.31816 10.24926 1.46296 0.000943 0.000305 0.000375 -In 10.24926 1.46296 7.31816 0.000305 0.000375 0.000943 -In 7.31816 1.46296 10.24926 0.000943 0.000375 0.000305 -In 1.46296 10.24926 7.31816 0.000375 0.000305 0.000943 -In 1.46296 7.31816 10.24926 0.000375 0.000943 0.000305 -In 4.39499 4.39499 4.39499 -0.003871 -0.003871 -0.003871 -In 16.11009 13.18642 7.31884 -0.001991 -0.001231 0.00148 -In 13.18642 16.11009 7.31884 -0.001231 -0.001991 0.00148 -In 16.11009 7.31884 13.18642 -0.001991 0.00148 -0.001231 -In 13.18642 7.31884 16.11009 -0.001231 0.00148 -0.001991 -In 7.31884 16.11009 13.18642 0.00148 -0.001991 -0.001231 -In 7.31884 13.18642 16.11009 0.00148 -0.001231 -0.001991 -In 16.1099 10.25065 4.38666 -0.000419 0.001078 0.000459 -In 16.1099 4.38666 10.25065 -0.000419 0.000459 0.001078 -In 10.25065 16.1099 4.38666 0.001078 -0.000419 0.000459 -In 10.25065 4.38666 16.1099 0.001078 0.000459 -0.000419 -In 4.38666 16.1099 10.25065 0.000459 -0.000419 0.001078 -In 4.38666 10.25065 16.1099 0.000459 0.001078 -0.000419 -In 13.17074 10.24878 1.47301 -0.000307 -0.000893 0.001742 -In 10.24878 13.17074 1.47301 -0.000893 -0.000307 0.001742 -In 13.17074 1.47301 10.24878 -0.000307 0.001742 -0.000893 -In 10.24878 1.47301 13.17074 -0.000893 0.001742 -0.000307 -In 1.47301 13.17074 10.24878 0.001742 -0.000307 -0.000893 -In 1.47301 10.24878 13.17074 0.001742 -0.000893 -0.000307 -In 7.31226 4.37785 1.45644 0.001396 -0.000458 0.00077 -In 7.31226 1.45644 4.37785 0.001396 0.00077 -0.000458 -In 4.37785 7.31226 1.45644 -0.000458 0.001396 0.00077 -In 4.37785 1.45644 7.31226 -0.000458 0.00077 0.001396 -In 1.45644 7.31226 4.37785 0.00077 0.001396 -0.000458 -In 1.45644 4.37785 7.31226 0.00077 -0.000458 0.001396 -In 16.09488 13.17132 13.17132 0.000509 -0.000144 -0.000144 -In 13.17132 16.09488 13.17132 -0.000144 0.000509 -0.000144 -In 13.17132 13.17132 16.09488 -0.000144 -0.000144 0.000509 -In 16.10703 4.38691 4.38691 -0.001558 -0.001111 -0.001111 -In 4.38691 16.10703 4.38691 -0.001111 -0.001558 -0.001111 -In 4.38691 4.38691 16.10703 -0.001111 -0.001111 -0.001558 -In 13.17479 4.38554 1.45705 0.00162 0.000286 -0.000794 -In 13.17479 1.45705 4.38554 0.00162 -0.000794 0.000286 -In 4.38554 13.17479 1.45705 0.000286 0.00162 -0.000794 -In 1.45705 13.17479 4.38554 -0.000794 0.00162 0.000286 -In 4.38554 1.45705 13.17479 0.000286 -0.000794 0.00162 -In 1.45705 4.38554 13.17479 -0.000794 0.000286 0.00162 -In 16.08752 16.08752 10.24813 0.000155 0.000155 0.000523 -In 16.08752 10.24813 16.08752 0.000155 0.000523 0.000155 -In 10.24813 16.08752 16.08752 0.000523 0.000155 0.000155 -In 16.11039 7.32059 1.45235 -0.003639 -0.001126 0.00083 -In 16.11039 1.45235 7.32059 -0.003639 0.00083 -0.001126 -In 7.32059 16.11039 1.45235 -0.001126 -0.003639 0.00083 -In 1.45235 16.11039 7.32059 0.00083 -0.003639 -0.001126 -In 7.32059 1.45235 16.11039 -0.001126 0.00083 -0.003639 -In 1.45235 7.32059 16.11039 0.00083 -0.001126 -0.003639 -In 10.24976 1.45117 1.45117 0.001429 0.001044 0.001044 -In 1.45117 10.24976 1.45117 0.001044 0.001429 0.001044 -In 1.45117 1.45117 10.24976 0.001044 0.001044 0.001429 -In 16.10024 16.10024 4.3857 -0.001422 -0.001422 0.000874 -In 16.10024 4.3857 16.10024 -0.001422 0.000874 -0.001422 -In 16.0955 13.17248 1.45895 -0.000619 0.000371 -0.000206 -In 13.17248 16.0955 1.45895 0.000371 -0.000619 -0.000206 -In 4.3857 16.10024 16.10024 0.000874 -0.001422 -0.001422 -In 16.0955 1.45895 13.17248 -0.000619 -0.000206 0.000371 -In 13.17248 1.45895 16.0955 0.000371 -0.000206 -0.000619 -In 1.45895 16.0955 13.17248 -0.000206 -0.000619 0.000371 -In 1.45895 13.17248 16.0955 -0.000206 0.000371 -0.000619 -In 4.38662 1.46469 1.46469 -0.001326 -0.001793 -0.001793 -In 1.46469 4.38662 1.46469 -0.001793 -0.001326 -0.001793 -In 1.46469 1.46469 4.38662 -0.001793 -0.001793 -0.001326 -In 16.09745 16.09745 16.09745 -0.000721 -0.000721 -0.000721 -In 16.09798 1.46114 1.46114 -0.000535 -0.000446 -0.000446 -In 1.46114 16.09798 1.46114 -0.000446 -0.000535 -0.000446 -In 1.46114 1.46114 16.09798 -0.000446 -0.000446 -0.000535 -P 8.00066 8.00066 8.00066 -0.010347 -0.010347 -0.010347 -P 11.79251 8.79264 8.79264 0.004422 0.013198 0.013198 -P 8.79264 11.79251 8.79264 0.013198 0.004422 0.013198 -P 8.79264 8.79264 11.79251 0.013198 0.013198 0.004422 -P 8.7242 8.7242 5.8919 -0.000583 -0.000583 0.005769 -P 8.7242 5.8919 8.7242 -0.000583 0.005769 -0.000583 -P 5.8919 8.7242 8.7242 0.005769 -0.000583 -0.000583 -P 11.65568 11.65568 11.65568 0.001721 0.001721 0.001721 -P 11.72619 11.72619 5.87534 -0.000796 -0.000796 0.003335 -P 11.72619 5.87534 11.72619 -0.000796 0.003335 -0.000796 -P 5.87534 11.72619 11.72619 0.003335 -0.000796 -0.000796 -P 11.80716 5.76271 5.76271 0.000347 0.001081 0.001081 -P 5.76271 11.80716 5.76271 0.001081 0.000347 0.001081 -P 5.76271 5.76271 11.80716 0.001081 0.001081 0.000347 -P 5.85708 5.85708 5.85708 -0.001384 -0.001384 -0.001384 -P 14.65785 11.72824 8.7944 -0.000464 -0.004552 -0.002526 -P 14.65785 8.7944 11.72824 -0.000464 -0.002526 -0.004552 -P 11.72824 14.65785 8.7944 -0.004552 -0.000464 -0.002526 -P 11.72824 8.7944 14.65785 -0.004552 -0.002526 -0.000464 -P 8.7944 14.65785 11.72824 -0.002526 -0.000464 -0.004552 -P 8.7944 11.72824 14.65785 -0.002526 -0.004552 -0.000464 -P 14.65107 8.78255 5.8498 -0.002806 -0.001152 0.001364 -P 14.65107 5.8498 8.78255 -0.002806 0.001364 -0.001152 -P 8.78255 14.65107 5.8498 -0.001152 -0.002806 0.001364 -P 5.8498 14.65107 8.78255 0.001364 -0.002806 -0.001152 -P 8.78255 5.8498 14.65107 -0.001152 0.001364 -0.002806 -P 5.8498 8.78255 14.65107 0.001364 -0.001152 -0.002806 -P 11.69992 8.78253 2.94241 0.000868 -0.000187 0.003572 -P 8.78253 11.69992 2.94241 -0.000187 0.000868 0.003572 -P 11.69992 2.94241 8.78253 0.000868 0.003572 -0.000187 -P 8.78253 2.94241 11.69992 -0.000187 0.003572 0.000868 -P 2.94241 11.69992 8.78253 0.003572 0.000868 -0.000187 -P 2.94241 8.78253 11.69992 0.003572 -0.000187 0.000868 -P 8.78152 5.84478 2.90978 -0.000124 -0.001896 0.001643 -P 8.78152 2.90978 5.84478 -0.000124 0.001643 -0.001896 -P 5.84478 8.78152 2.90978 -0.001896 -0.000124 0.001643 -P 5.84478 2.90978 8.78152 -0.001896 0.001643 -0.000124 -P 2.90978 8.78152 5.84478 0.001643 -0.000124 -0.001896 -P 2.90978 5.84478 8.78152 0.001643 -0.001896 -0.000124 -P 14.62218 14.62218 11.7071 0.001231 0.001231 -0.000374 -P 14.62218 11.7071 14.62218 0.001231 -0.000374 0.001231 -P 11.7071 14.62218 14.62218 -0.000374 0.001231 0.001231 -P 0.00566 8.78277 8.78277 0.002783 0.000279 0.000279 -P 14.64192 14.64192 5.85649 -6.2e-5 -6.2e-5 0.000941 -P 14.64192 5.85649 14.64192 -6.2e-5 0.000941 -6.2e-5 -P 8.78277 0.00566 8.78277 0.000279 0.002783 0.000279 -P 8.78277 8.78277 0.00566 0.000279 0.000279 0.002783 -P 5.85649 14.64192 14.64192 0.000941 -6.2e-5 -6.2e-5 -P 14.63805 11.71051 2.93098 -0.000403 -0.000288 0.002415 -P 11.71051 14.63805 2.93098 -0.000288 -0.000403 0.002415 -P 14.63805 2.93098 11.71051 -0.000403 0.002415 -0.000288 -P 11.71051 2.93098 14.63805 -0.000288 0.002415 -0.000403 -P 2.93098 14.63805 11.71051 0.002415 -0.000403 -0.000288 -P 14.65777 5.84365 2.90452 -0.001182 0.003173 0.001591 -P 2.93098 11.71051 14.63805 0.002415 -0.000288 -0.000403 -P 14.65777 2.90452 5.84365 -0.001182 0.001591 0.003173 -P 5.84365 14.65777 2.90452 0.003173 -0.001182 0.001591 -P 2.90452 14.65777 5.84365 0.001591 -0.001182 0.003173 -P 5.84365 2.90452 14.65777 0.003173 0.001591 -0.001182 -P 2.90452 5.84365 14.65777 0.001591 0.003173 -0.001182 -P 11.71511 2.91215 2.91215 -0.003165 0.000438 0.000438 -P 2.91215 11.71511 2.91215 0.000438 -0.003165 0.000438 -P 2.91215 2.91215 11.71511 0.000438 0.000438 -0.003165 -P 5.84885 2.92697 2.92697 7.5e-5 0.001569 0.001569 -P 2.92697 5.84885 2.92697 0.001569 7.5e-5 0.001569 -P 2.92697 2.92697 5.84885 0.001569 0.001569 7.5e-5 -P 0.00917 11.71223 11.71223 0.00261 -0.000392 -0.000392 -P 11.71223 0.00917 11.71223 -0.000392 0.00261 -0.000392 -P 11.71223 11.71223 0.00917 -0.000392 -0.000392 0.00261 -P 0.0032 11.71376 5.85718 0.001428 -0.000905 0.00047 -P 0.0032 5.85718 11.71376 0.001428 0.00047 -0.000905 -P 11.71376 0.0032 5.85718 -0.000905 0.001428 0.00047 -P 11.71376 5.85718 0.0032 -0.000905 0.00047 0.001428 -P 5.85718 0.0032 11.71376 0.00047 0.001428 -0.000905 -P 0.00249 5.85149 5.85149 0.001176 -7.0e-6 -7.0e-6 -P 5.85718 11.71376 0.0032 0.00047 -0.000905 0.001428 -P 5.85149 0.00249 5.85149 -7.0e-6 0.001176 -7.0e-6 -P 5.85149 5.85149 0.00249 -7.0e-6 -7.0e-6 0.001176 -P 0.0085 14.63796 8.7878 0.001349 -0.001126 0.00072 -P 14.63796 0.0085 8.7878 -0.001126 0.001349 0.00072 -P 0.0085 8.7878 14.63796 0.001349 0.00072 -0.001126 -P 14.63796 8.7878 0.0085 -0.001126 0.00072 0.001349 -P 8.7878 0.0085 14.63796 0.00072 0.001349 -0.001126 -P 8.7878 14.63796 0.0085 0.00072 -0.001126 0.001349 -P 0.00107 8.78391 2.92112 0.000228 -0.000953 0.001218 -P 0.00107 2.92112 8.78391 0.000228 0.001218 -0.000953 -P 8.78391 0.00107 2.92112 -0.000953 0.000228 0.001218 -P 2.92112 0.00107 8.78391 0.001218 0.000228 -0.000953 -P 8.78391 2.92112 0.00107 -0.000953 0.001218 0.000228 -P 2.92112 8.78391 0.00107 0.001218 -0.000953 0.000228 -P 17.55753 14.63339 14.63339 0.0002 -0.00116 -0.00116 -P 14.63339 17.55753 14.63339 -0.00116 0.0002 -0.00116 -P 14.63339 14.63339 17.55753 -0.00116 -0.00116 0.0002 -P 17.5578 14.63535 2.92169 -0.000419 -0.000773 0.00085 -P 14.63535 17.5578 2.92169 -0.000773 -0.000419 0.00085 -P 17.5578 2.92169 14.63535 -0.000419 0.00085 -0.000773 -P 14.63535 2.92169 17.5578 -0.000773 0.00085 -0.000419 -P 2.92169 17.5578 14.63535 0.00085 -0.000419 -0.000773 -P 2.92169 14.63535 17.5578 0.00085 -0.000773 -0.000419 -P 0.00144 2.92293 2.92293 -0.000718 0.000566 0.000566 -P 2.92293 0.00144 2.92293 0.000566 -0.000718 0.000566 -P 2.92293 2.92293 0.00144 0.000566 0.000566 -0.000718 -P 17.55071 17.55071 11.71038 0.00053 0.00053 -0.001511 -P 17.55071 11.71038 17.55071 0.00053 -0.001511 0.00053 -P 11.71038 17.55071 17.55071 -0.001511 0.00053 0.00053 -P 0.00164 0.00164 5.84718 -0.000217 -0.000217 0.002305 -P 0.00164 5.84718 0.00164 -0.000217 0.002305 -0.000217 -P 5.84718 0.00164 0.00164 0.002305 -0.000217 -0.000217 -P 17.55992 17.55992 17.55992 -0.000441 -0.000441 -0.000441 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21029754 stress="-6.02503 0.11081 0.11081 0.11081 -6.02503 0.11081 0.11081 0.11081 -6.02503" pbc="T T T" -In 10.16893 10.16893 10.16893 0.006312 0.006312 0.006312 -In 10.5335 7.26616 7.26616 -0.007431 -0.000253 -0.000253 -In 7.26616 10.5335 7.26616 -0.000253 -0.007431 -0.000253 -In 7.26616 7.26616 10.5335 -0.000253 -0.000253 -0.007431 -In 13.22397 10.27444 7.31461 0.001769 0.001181 -0.001562 -In 13.22397 7.31461 10.27444 0.001769 -0.001562 0.001181 -In 10.27444 13.22397 7.31461 0.001181 0.001769 -0.001562 -In 10.27444 7.31461 13.22397 0.001181 -0.001562 0.001769 -In 7.31461 13.22397 10.27444 -0.001562 0.001769 0.001181 -In 7.31461 10.27444 13.22397 -0.001562 0.001181 0.001769 -In 10.26186 10.26186 4.42573 0.001109 0.001109 -0.001954 -In 10.26186 4.42573 10.26186 0.001109 -0.001954 0.001109 -In 4.42573 10.26186 10.26186 -0.001954 0.001109 0.001109 -In 7.2956 7.2956 4.35094 0.000451 0.000451 -0.003141 -In 7.2956 4.35094 7.2956 0.000451 -0.003141 0.000451 -In 4.35094 7.2956 7.2956 -0.003141 0.000451 0.000451 -In 13.1524 13.1524 10.25541 -0.000336 -0.000336 0.00087 -In 13.1524 10.25541 13.1524 -0.000336 0.00087 -0.000336 -In 10.25541 13.1524 13.1524 0.00087 -0.000336 -0.000336 -In 13.22069 7.32795 4.35053 0.003316 0.003709 -0.001718 -In 13.22069 4.35053 7.32795 0.003316 -0.001718 0.003709 -In 7.32795 13.22069 4.35053 0.003709 0.003316 -0.001718 -In 4.35053 13.22069 7.32795 -0.001718 0.003316 0.003709 -In 7.32795 4.35053 13.22069 0.003709 -0.001718 0.003316 -In 4.35053 7.32795 13.22069 -0.001718 0.003709 0.003316 -In 10.22609 4.35695 4.35695 -0.003572 -0.003558 -0.003558 -In 4.35695 10.22609 4.35695 -0.003558 -0.003572 -0.003558 -In 4.35695 4.35695 10.22609 -0.003558 -0.003558 -0.003572 -In 16.11195 10.24938 10.24938 -0.001363 0.000444 0.000444 -In 10.24938 16.11195 10.24938 0.000444 -0.001363 0.000444 -In 10.24938 10.24938 16.11195 0.000444 0.000444 -0.001363 -In 16.10998 7.31691 7.31691 -0.000567 0.000125 0.000125 -In 13.18201 13.18201 4.38961 -0.001099 -0.001099 0.002019 -In 13.18201 4.38961 13.18201 -0.001099 0.002019 -0.001099 -In 7.31691 16.10998 7.31691 0.000125 -0.000567 0.000125 -In 7.31691 7.31691 16.10998 0.000125 0.000125 -0.000567 -In 4.38961 13.18201 13.18201 0.002019 -0.001099 -0.001099 -In 10.24936 7.31832 1.46316 -3.0e-6 -0.000221 0.001065 -In 7.31832 10.24936 1.46316 -0.000221 -3.0e-6 0.001065 -In 10.24936 1.46316 7.31832 -3.0e-6 0.001065 -0.000221 -In 7.31832 1.46316 10.24936 -0.000221 0.001065 -3.0e-6 -In 1.46316 10.24936 7.31832 0.001065 -3.0e-6 -0.000221 -In 1.46316 7.31832 10.24936 0.001065 -0.000221 -3.0e-6 -In 4.39478 4.39478 4.39478 -0.004402 -0.004402 -0.004402 -In 16.10993 13.18617 7.31899 -0.001305 -0.00107 0.001939 -In 13.18617 16.10993 7.31899 -0.00107 -0.001305 0.001939 -In 16.10993 7.31899 13.18617 -0.001305 0.001939 -0.00107 -In 13.18617 7.31899 16.10993 -0.00107 0.001939 -0.001305 -In 7.31899 16.10993 13.18617 0.001939 -0.001305 -0.00107 -In 7.31899 13.18617 16.10993 0.001939 -0.00107 -0.001305 -In 16.10994 10.25076 4.38679 -0.001172 -0.000554 0.001145 -In 16.10994 4.38679 10.25076 -0.001172 0.001145 -0.000554 -In 10.25076 16.10994 4.38679 -0.000554 -0.001172 0.001145 -In 10.25076 4.38679 16.10994 -0.000554 0.001145 -0.001172 -In 4.38679 16.10994 10.25076 0.001145 -0.001172 -0.000554 -In 4.38679 10.25076 16.10994 0.001145 -0.000554 -0.001172 -In 13.17066 10.2487 1.47342 0.000153 -0.000301 0.000718 -In 10.2487 13.17066 1.47342 -0.000301 0.000153 0.000718 -In 13.17066 1.47342 10.2487 0.000153 0.000718 -0.000301 -In 10.2487 1.47342 13.17066 -0.000301 0.000718 0.000153 -In 1.47342 13.17066 10.2487 0.000718 0.000153 -0.000301 -In 1.47342 10.2487 13.17066 0.000718 -0.000301 0.000153 -In 7.31237 4.37786 1.45651 0.000638 -0.000861 0.000386 -In 7.31237 1.45651 4.37786 0.000638 0.000386 -0.000861 -In 4.37786 7.31237 1.45651 -0.000861 0.000638 0.000386 -In 4.37786 1.45651 7.31237 -0.000861 0.000386 0.000638 -In 1.45651 7.31237 4.37786 0.000386 0.000638 -0.000861 -In 1.45651 4.37786 7.31237 0.000386 -0.000861 0.000638 -In 16.09496 13.17119 13.17119 0.000238 -6.3e-5 -6.3e-5 -In 13.17119 16.09496 13.17119 -6.3e-5 0.000238 -6.3e-5 -In 13.17119 13.17119 16.09496 -6.3e-5 -6.3e-5 0.000238 -In 16.10683 4.38684 4.38684 -0.00081 -9.0e-5 -9.0e-5 -In 4.38684 16.10683 4.38684 -9.0e-5 -0.00081 -9.0e-5 -In 4.38684 4.38684 16.10683 -9.0e-5 -9.0e-5 -0.00081 -In 13.17497 4.38562 1.45699 0.000115 -7.0e-6 0.000389 -In 13.17497 1.45699 4.38562 0.000115 0.000389 -7.0e-6 -In 4.38562 13.17497 1.45699 -7.0e-6 0.000115 0.000389 -In 1.45699 13.17497 4.38562 0.000389 0.000115 -7.0e-6 -In 4.38562 1.45699 13.17497 -7.0e-6 0.000389 0.000115 -In 1.45699 4.38562 13.17497 0.000389 -7.0e-6 0.000115 -In 16.08754 16.08754 10.24816 0.000603 0.000603 8.8e-5 -In 16.08754 10.24816 16.08754 0.000603 8.8e-5 0.000603 -In 10.24816 16.08754 16.08754 8.8e-5 0.000603 0.000603 -In 16.11004 7.32059 1.45252 -0.002312 -0.000776 -0.00018 -In 16.11004 1.45252 7.32059 -0.002312 -0.00018 -0.000776 -In 7.32059 16.11004 1.45252 -0.000776 -0.002312 -0.00018 -In 1.45252 16.11004 7.32059 -0.00018 -0.002312 -0.000776 -In 7.32059 1.45252 16.11004 -0.000776 -0.00018 -0.002312 -In 1.45252 7.32059 16.11004 -0.00018 -0.000776 -0.002312 -In 10.24965 1.45121 1.45121 0.001556 0.001165 0.001165 -In 1.45121 10.24965 1.45121 0.001165 0.001556 0.001165 -In 1.45121 1.45121 10.24965 0.001165 0.001165 0.001556 -In 16.1001 16.1001 4.38579 -0.00063 -0.00063 0.00135 -In 16.1001 4.38579 16.1001 -0.00063 0.00135 -0.00063 -In 16.09538 13.17242 1.45898 -0.000346 -0.000171 -0.000343 -In 13.17242 16.09538 1.45898 -0.000171 -0.000346 -0.000343 -In 4.38579 16.1001 16.1001 0.00135 -0.00063 -0.00063 -In 16.09538 1.45898 13.17242 -0.000346 -0.000343 -0.000171 -In 13.17242 1.45898 16.09538 -0.000171 -0.000343 -0.000346 -In 1.45898 16.09538 13.17242 -0.000343 -0.000346 -0.000171 -In 1.45898 13.17242 16.09538 -0.000343 -0.000171 -0.000346 -In 4.38654 1.46447 1.46447 -7.1e-5 -0.000577 -0.000577 -In 1.46447 4.38654 1.46447 -0.000577 -7.1e-5 -0.000577 -In 1.46447 1.46447 4.38654 -0.000577 -0.000577 -7.1e-5 -In 16.09736 16.09736 16.09736 -0.000965 -0.000965 -0.000965 -In 16.09788 1.46105 1.46105 -0.000597 -0.000144 -0.000144 -In 1.46105 16.09788 1.46105 -0.000144 -0.000597 -0.000144 -In 1.46105 1.46105 16.09788 -0.000144 -0.000144 -0.000597 -P 8.00002 8.00002 8.00002 -0.009151 -0.009151 -0.009151 -P 11.79217 8.79357 8.79357 0.002173 0.005071 0.005071 -P 8.79357 11.79217 8.79357 0.005071 0.002173 0.005071 -P 8.79357 8.79357 11.79217 0.005071 0.005071 0.002173 -P 8.72399 8.72399 5.89155 -0.003703 -0.003703 0.003565 -P 8.72399 5.89155 8.72399 -0.003703 0.003565 -0.003703 -P 5.89155 8.72399 8.72399 0.003565 -0.003703 -0.003703 -P 11.6564 11.6564 11.6564 0.002867 0.002867 0.002867 -P 11.72592 11.72592 5.87564 -0.000484 -0.000484 0.001442 -P 11.72592 5.87564 11.72592 -0.000484 0.001442 -0.000484 -P 5.87564 11.72592 11.72592 0.001442 -0.000484 -0.000484 -P 11.80684 5.76299 5.76299 -0.000763 0.001078 0.001078 -P 5.76299 11.80684 5.76299 0.001078 -0.000763 0.001078 -P 5.76299 5.76299 11.80684 0.001078 0.001078 -0.000763 -P 5.8568 5.8568 5.8568 -0.002082 -0.002082 -0.002082 -P 14.6576 11.72767 8.79416 0.000814 -0.002169 -0.001878 -P 14.6576 8.79416 11.72767 0.000814 -0.001878 -0.002169 -P 11.72767 14.6576 8.79416 -0.002169 0.000814 -0.001878 -P 11.72767 8.79416 14.6576 -0.002169 -0.001878 0.000814 -P 8.79416 14.6576 11.72767 -0.001878 0.000814 -0.002169 -P 8.79416 11.72767 14.6576 -0.001878 -0.002169 0.000814 -P 14.65088 8.78243 5.85 -0.000819 -0.000187 0.001082 -P 14.65088 5.85 8.78243 -0.000819 0.001082 -0.000187 -P 8.78243 14.65088 5.85 -0.000187 -0.000819 0.001082 -P 5.85 14.65088 8.78243 0.001082 -0.000819 -0.000187 -P 8.78243 5.85 14.65088 -0.000187 0.001082 -0.000819 -P 5.85 8.78243 14.65088 0.001082 -0.000187 -0.000819 -P 11.69991 8.78257 2.94294 0.000217 -0.000779 0.001544 -P 8.78257 11.69991 2.94294 -0.000779 0.000217 0.001544 -P 11.69991 2.94294 8.78257 0.000217 0.001544 -0.000779 -P 8.78257 2.94294 11.69991 -0.000779 0.001544 0.000217 -P 2.94294 11.69991 8.78257 0.001544 0.000217 -0.000779 -P 2.94294 8.78257 11.69991 0.001544 -0.000779 0.000217 -P 8.78161 5.84461 2.91 0.000461 -0.001192 -0.000775 -P 8.78161 2.91 5.84461 0.000461 -0.000775 -0.001192 -P 5.84461 8.78161 2.91 -0.001192 0.000461 -0.000775 -P 5.84461 2.91 8.78161 -0.001192 -0.000775 0.000461 -P 2.91 8.78161 5.84461 -0.000775 0.000461 -0.001192 -P 2.91 5.84461 8.78161 -0.000775 -0.001192 0.000461 -P 14.62227 14.62227 11.70713 0.001577 0.001577 -0.000307 -P 14.62227 11.70713 14.62227 0.001577 -0.000307 0.001577 -P 11.70713 14.62227 14.62227 -0.000307 0.001577 0.001577 -P 0.00597 8.78286 8.78286 0.001998 0.000545 0.000545 -P 14.64186 14.64186 5.85675 -9.6e-5 -9.6e-5 0.000862 -P 14.64186 5.85675 14.64186 -9.6e-5 0.000862 -9.6e-5 -P 8.78286 0.00597 8.78286 0.000545 0.001998 0.000545 -P 8.78286 8.78286 0.00597 0.000545 0.000545 0.001998 -P 5.85675 14.64186 14.64186 0.000862 -9.6e-5 -9.6e-5 -P 14.638 11.71055 2.93129 -0.000679 3.0e-6 0.00163 -P 11.71055 14.638 2.93129 3.0e-6 -0.000679 0.00163 -P 14.638 2.93129 11.71055 -0.000679 0.00163 3.0e-6 -P 11.71055 2.93129 14.638 3.0e-6 0.00163 -0.000679 -P 2.93129 14.638 11.71055 0.00163 -0.000679 3.0e-6 -P 14.6574 5.84396 2.90489 -0.000565 0.001574 0.000754 -P 2.93129 11.71055 14.638 0.00163 3.0e-6 -0.000679 -P 14.6574 2.90489 5.84396 -0.000565 0.000754 0.001574 -P 5.84396 14.6574 2.90489 0.001574 -0.000565 0.000754 -P 2.90489 14.6574 5.84396 0.000754 -0.000565 0.001574 -P 5.84396 2.90489 14.6574 0.001574 0.000754 -0.000565 -P 2.90489 5.84396 14.6574 0.000754 0.001574 -0.000565 -P 11.71507 2.91219 2.91219 -0.001472 0.000212 0.000212 -P 2.91219 11.71507 2.91219 0.000212 -0.001472 0.000212 -P 2.91219 2.91219 11.71507 0.000212 0.000212 -0.001472 -P 5.84878 2.92695 2.92695 0.000359 0.000273 0.000273 -P 2.92695 5.84878 2.92695 0.000273 0.000359 0.000273 -P 2.92695 2.92695 5.84878 0.000273 0.000273 0.000359 -P 0.00946 11.7122 11.7122 0.002449 -0.000878 -0.000878 -P 11.7122 0.00946 11.7122 -0.000878 0.002449 -0.000878 -P 11.7122 11.7122 0.00946 -0.000878 -0.000878 0.002449 -P 0.00332 11.71374 5.8573 0.001369 -0.000557 0.000639 -P 0.00332 5.8573 11.71374 0.001369 0.000639 -0.000557 -P 11.71374 0.00332 5.8573 -0.000557 0.001369 0.000639 -P 11.71374 5.8573 0.00332 -0.000557 0.000639 0.001369 -P 5.8573 0.00332 11.71374 0.000639 0.001369 -0.000557 -P 0.00252 5.85148 5.85148 0.00119 2.0e-6 2.0e-6 -P 5.8573 11.71374 0.00332 0.000639 -0.000557 0.001369 -P 5.85148 0.00252 5.85148 2.0e-6 0.00119 2.0e-6 -P 5.85148 5.85148 0.00252 2.0e-6 2.0e-6 0.00119 -P 0.00855 14.63775 8.78794 0.000899 -0.00098 5.2e-5 -P 14.63775 0.00855 8.78794 -0.00098 0.000899 5.2e-5 -P 0.00855 8.78794 14.63775 0.000899 5.2e-5 -0.00098 -P 14.63775 8.78794 0.00855 -0.00098 5.2e-5 0.000899 -P 8.78794 0.00855 14.63775 5.2e-5 0.000899 -0.00098 -P 8.78794 14.63775 0.00855 5.2e-5 -0.00098 0.000899 -P 0.00099 8.78388 2.92121 -0.000114 -0.000696 0.000726 -P 0.00099 2.92121 8.78388 -0.000114 0.000726 -0.000696 -P 8.78388 0.00099 2.92121 -0.000696 -0.000114 0.000726 -P 2.92121 0.00099 8.78388 0.000726 -0.000114 -0.000696 -P 8.78388 2.92121 0.00099 -0.000696 0.000726 -0.000114 -P 2.92121 8.78388 0.00099 0.000726 -0.000696 -0.000114 -P 17.55751 14.63325 14.63325 0.000178 -0.000377 -0.000377 -P 14.63325 17.55751 14.63325 -0.000377 0.000178 -0.000377 -P 14.63325 14.63325 17.55751 -0.000377 -0.000377 0.000178 -P 17.55769 14.6353 2.92172 -0.000258 -0.000242 0.000551 -P 14.6353 17.55769 2.92172 -0.000242 -0.000258 0.000551 -P 17.55769 2.92172 14.6353 -0.000258 0.000551 -0.000242 -P 14.6353 2.92172 17.55769 -0.000242 0.000551 -0.000258 -P 2.92172 17.55769 14.6353 0.000551 -0.000258 -0.000242 -P 2.92172 14.6353 17.55769 0.000551 -0.000242 -0.000258 -P 0.00133 2.92291 2.92291 -0.00108 0.000186 0.000186 -P 2.92291 0.00133 2.92291 0.000186 -0.00108 0.000186 -P 2.92291 2.92291 0.00133 0.000186 0.000186 -0.00108 -P 17.55075 17.55075 11.71031 0.000712 0.000712 -0.000742 -P 17.55075 11.71031 17.55075 0.000712 -0.000742 0.000712 -P 11.71031 17.55075 17.55075 -0.000742 0.000712 0.000712 -P 0.00155 0.00155 5.84741 -0.000591 -0.000591 0.001998 -P 0.00155 5.84741 0.00155 -0.000591 0.001998 -0.000591 -P 5.84741 0.00155 0.00155 0.001998 -0.000591 -0.000591 -P 17.55983 17.55983 17.55983 -0.000473 -0.000473 -0.000473 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21035207 stress="-6.02288 0.10473 0.10473 0.10473 -6.02288 0.10473 0.10473 0.10473 -6.02288" pbc="T T T" -In 10.16962 10.16962 10.16962 0.009706 0.009706 0.009706 -In 10.53324 7.26632 7.26632 -0.007303 0.003141 0.003141 -In 7.26632 10.53324 7.26632 0.003141 -0.007303 0.003141 -In 7.26632 7.26632 10.53324 0.003141 0.003141 -0.007303 -In 13.2236 10.27409 7.31466 0.001835 0.001277 -0.001851 -In 13.2236 7.31466 10.27409 0.001835 -0.001851 0.001277 -In 10.27409 13.2236 7.31466 0.001277 0.001835 -0.001851 -In 10.27409 7.31466 13.2236 0.001277 -0.001851 0.001835 -In 7.31466 13.2236 10.27409 -0.001851 0.001835 0.001277 -In 7.31466 10.27409 13.2236 -0.001851 0.001277 0.001835 -In 10.26167 10.26167 4.42588 0.001562 0.001562 -0.001144 -In 10.26167 4.42588 10.26167 0.001562 -0.001144 0.001562 -In 4.42588 10.26167 10.26167 -0.001144 0.001562 0.001562 -In 7.29505 7.29505 4.35056 0.002571 0.002571 -0.001982 -In 7.29505 4.35056 7.29505 0.002571 -0.001982 0.002571 -In 4.35056 7.29505 7.29505 -0.001982 0.002571 0.002571 -In 13.15275 13.15275 10.25507 -0.001364 -0.001364 0.001229 -In 13.15275 10.25507 13.15275 -0.001364 0.001229 -0.001364 -In 10.25507 13.15275 13.15275 0.001229 -0.001364 -0.001364 -In 13.22038 7.32794 4.35095 0.00387 0.004235 -0.001474 -In 13.22038 4.35095 7.32794 0.00387 -0.001474 0.004235 -In 7.32794 13.22038 4.35095 0.004235 0.00387 -0.001474 -In 4.35095 13.22038 7.32794 -0.001474 0.00387 0.004235 -In 7.32794 4.35095 13.22038 0.004235 -0.001474 0.00387 -In 4.35095 7.32794 13.22038 -0.001474 0.004235 0.00387 -In 10.22624 4.35702 4.35702 -0.003627 -0.003779 -0.003779 -In 4.35702 10.22624 4.35702 -0.003779 -0.003627 -0.003779 -In 4.35702 4.35702 10.22624 -0.003779 -0.003779 -0.003627 -In 16.11199 10.2494 10.2494 -0.000893 0.000651 0.000651 -In 10.2494 16.11199 10.2494 0.000651 -0.000893 0.000651 -In 10.2494 10.2494 16.11199 0.000651 0.000651 -0.000893 -In 16.11017 7.31702 7.31702 -0.000208 0.000189 0.000189 -In 13.18194 13.18194 4.3899 -0.001536 -0.001536 0.002878 -In 13.18194 4.3899 13.18194 -0.001536 0.002878 -0.001536 -In 7.31702 16.11017 7.31702 0.000189 -0.000208 0.000189 -In 7.31702 7.31702 16.11017 0.000189 0.000189 -0.000208 -In 4.3899 13.18194 13.18194 0.002878 -0.001536 -0.001536 -In 10.24942 7.31843 1.4633 0.000277 -0.000217 0.002471 -In 7.31843 10.24942 1.4633 -0.000217 0.000277 0.002471 -In 10.24942 1.4633 7.31843 0.000277 0.002471 -0.000217 -In 7.31843 1.4633 10.24942 -0.000217 0.002471 0.000277 -In 1.4633 10.24942 7.31843 0.002471 0.000277 -0.000217 -In 1.4633 7.31843 10.24942 0.002471 -0.000217 0.000277 -In 4.39463 4.39463 4.39463 -0.005263 -0.005263 -0.005263 -In 16.10982 13.186 7.3191 -0.001022 -0.001485 0.002477 -In 13.186 16.10982 7.3191 -0.001485 -0.001022 0.002477 -In 16.10982 7.3191 13.186 -0.001022 0.002477 -0.001485 -In 13.186 7.3191 16.10982 -0.001485 0.002477 -0.001022 -In 7.3191 16.10982 13.186 0.002477 -0.001022 -0.001485 -In 7.3191 13.186 16.10982 0.002477 -0.001485 -0.001022 -In 16.10996 10.25084 4.38688 -0.001475 -0.001305 0.001998 -In 16.10996 4.38688 10.25084 -0.001475 0.001998 -0.001305 -In 10.25084 16.10996 4.38688 -0.001305 -0.001475 0.001998 -In 10.25084 4.38688 16.10996 -0.001305 0.001998 -0.001475 -In 4.38688 16.10996 10.25084 0.001998 -0.001475 -0.001305 -In 4.38688 10.25084 16.10996 0.001998 -0.001305 -0.001475 -In 13.17061 10.24864 1.4737 0.000347 4.1e-5 0.000801 -In 10.24864 13.17061 1.4737 4.1e-5 0.000347 0.000801 -In 13.17061 1.4737 10.24864 0.000347 0.000801 4.1e-5 -In 10.24864 1.4737 13.17061 4.1e-5 0.000801 0.000347 -In 1.4737 13.17061 10.24864 0.000801 0.000347 4.1e-5 -In 1.4737 10.24864 13.17061 0.000801 4.1e-5 0.000347 -In 7.31245 4.37787 1.45657 0.000114 -0.001032 0.000154 -In 7.31245 1.45657 4.37787 0.000114 0.000154 -0.001032 -In 4.37787 7.31245 1.45657 -0.001032 0.000114 0.000154 -In 4.37787 1.45657 7.31245 -0.001032 0.000154 0.000114 -In 1.45657 7.31245 4.37787 0.000154 0.000114 -0.001032 -In 1.45657 4.37787 7.31245 0.000154 -0.001032 0.000114 -In 16.09502 13.1711 13.1711 0.000251 -0.000389 -0.000389 -In 13.1711 16.09502 13.1711 -0.000389 0.000251 -0.000389 -In 13.1711 13.1711 16.09502 -0.000389 -0.000389 0.000251 -In 16.10668 4.3868 4.3868 -0.001652 0.000273 0.000273 -In 4.3868 16.10668 4.3868 0.000273 -0.001652 0.000273 -In 4.3868 4.3868 16.10668 0.000273 0.000273 -0.001652 -In 13.17509 4.38568 1.45695 -0.000385 0.000169 0.001116 -In 13.17509 1.45695 4.38568 -0.000385 0.001116 0.000169 -In 4.38568 13.17509 1.45695 0.000169 -0.000385 0.001116 -In 1.45695 13.17509 4.38568 0.001116 -0.000385 0.000169 -In 4.38568 1.45695 13.17509 0.000169 0.001116 -0.000385 -In 1.45695 4.38568 13.17509 0.001116 0.000169 -0.000385 -In 16.08755 16.08755 10.24819 0.000946 0.000946 -0.000113 -In 16.08755 10.24819 16.08755 0.000946 -0.000113 0.000946 -In 10.24819 16.08755 16.08755 -0.000113 0.000946 0.000946 -In 16.10979 7.32059 1.45264 -0.002692 -0.000397 -0.000141 -In 16.10979 1.45264 7.32059 -0.002692 -0.000141 -0.000397 -In 7.32059 16.10979 1.45264 -0.000397 -0.002692 -0.000141 -In 1.45264 16.10979 7.32059 -0.000141 -0.002692 -0.000397 -In 7.32059 1.45264 16.10979 -0.000397 -0.000141 -0.002692 -In 1.45264 7.32059 16.10979 -0.000141 -0.000397 -0.002692 -In 10.24957 1.45124 1.45124 0.001318 0.001237 0.001237 -In 1.45124 10.24957 1.45124 0.001237 0.001318 0.001237 -In 1.45124 1.45124 10.24957 0.001237 0.001237 0.001318 -In 16.1 16.1 4.38585 -0.000458 -0.000458 0.001947 -In 16.1 4.38585 16.1 -0.000458 0.001947 -0.000458 -In 16.0953 13.17237 1.45901 -0.000511 -0.000775 -0.000298 -In 13.17237 16.0953 1.45901 -0.000775 -0.000511 -0.000298 -In 4.38585 16.1 16.1 0.001947 -0.000458 -0.000458 -In 16.0953 1.45901 13.17237 -0.000511 -0.000298 -0.000775 -In 13.17237 1.45901 16.0953 -0.000775 -0.000298 -0.000511 -In 1.45901 16.0953 13.17237 -0.000298 -0.000511 -0.000775 -In 1.45901 13.17237 16.0953 -0.000298 -0.000775 -0.000511 -In 4.38649 1.46431 1.46431 0.000561 -0.000854 -0.000854 -In 1.46431 4.38649 1.46431 -0.000854 0.000561 -0.000854 -In 1.46431 1.46431 4.38649 -0.000854 -0.000854 0.000561 -In 16.0973 16.0973 16.0973 -0.001289 -0.001289 -0.001289 -In 16.09782 1.46099 1.46099 -0.000921 -0.000202 -0.000202 -In 1.46099 16.09782 1.46099 -0.000202 -0.000921 -0.000202 -In 1.46099 1.46099 16.09782 -0.000202 -0.000202 -0.000921 -P 7.99958 7.99958 7.99958 -0.008377 -0.008377 -0.008377 -P 11.79195 8.79421 8.79421 0.000653 -0.000484 -0.000484 -P 8.79421 11.79195 8.79421 -0.000484 0.000653 -0.000484 -P 8.79421 8.79421 11.79195 -0.000484 -0.000484 0.000653 -P 8.72384 8.72384 5.89131 -0.0058 -0.0058 0.00204 -P 8.72384 5.89131 8.72384 -0.0058 0.00204 -0.0058 -P 5.89131 8.72384 8.72384 0.00204 -0.0058 -0.0058 -P 11.6569 11.6569 11.6569 0.003636 0.003636 0.003636 -P 11.72573 11.72573 5.87585 -0.000287 -0.000287 0.000175 -P 11.72573 5.87585 11.72573 -0.000287 0.000175 -0.000287 -P 5.87585 11.72573 11.72573 0.000175 -0.000287 -0.000287 -P 11.80661 5.76318 5.76318 -0.00151 0.001086 0.001086 -P 5.76318 11.80661 5.76318 0.001086 -0.00151 0.001086 -P 5.76318 5.76318 11.80661 0.001086 0.001086 -0.00151 -P 5.85661 5.85661 5.85661 -0.00259 -0.00259 -0.00259 -P 14.65742 11.72727 8.794 0.001695 -0.0005 -0.001416 -P 14.65742 8.794 11.72727 0.001695 -0.001416 -0.0005 -P 11.72727 14.65742 8.794 -0.0005 0.001695 -0.001416 -P 11.72727 8.794 14.65742 -0.0005 -0.001416 0.001695 -P 8.794 14.65742 11.72727 -0.001416 0.001695 -0.0005 -P 8.794 11.72727 14.65742 -0.001416 -0.0005 0.001695 -P 14.65075 8.78235 5.85014 0.000509 0.000461 0.000921 -P 14.65075 5.85014 8.78235 0.000509 0.000921 0.000461 -P 8.78235 14.65075 5.85014 0.000461 0.000509 0.000921 -P 5.85014 14.65075 8.78235 0.000921 0.000509 0.000461 -P 8.78235 5.85014 14.65075 0.000461 0.000921 0.000509 -P 5.85014 8.78235 14.65075 0.000921 0.000461 0.000509 -P 11.69991 8.78261 2.94331 -0.000236 -0.001194 0.000169 -P 8.78261 11.69991 2.94331 -0.001194 -0.000236 0.000169 -P 11.69991 2.94331 8.78261 -0.000236 0.000169 -0.001194 -P 8.78261 2.94331 11.69991 -0.001194 0.000169 -0.000236 -P 2.94331 11.69991 8.78261 0.000169 -0.000236 -0.001194 -P 2.94331 8.78261 11.69991 0.000169 -0.001194 -0.000236 -P 8.78167 5.84449 2.91014 0.000844 -0.000722 -0.002417 -P 8.78167 2.91014 5.84449 0.000844 -0.002417 -0.000722 -P 5.84449 8.78167 2.91014 -0.000722 0.000844 -0.002417 -P 5.84449 2.91014 8.78167 -0.000722 -0.002417 0.000844 -P 2.91014 8.78167 5.84449 -0.002417 0.000844 -0.000722 -P 2.91014 5.84449 8.78167 -0.002417 -0.000722 0.000844 -P 14.62234 14.62234 11.70716 0.001821 0.001821 -0.000304 -P 14.62234 11.70716 14.62234 0.001821 -0.000304 0.001821 -P 11.70716 14.62234 14.62234 -0.000304 0.001821 0.001821 -P 0.00619 8.78293 8.78293 0.001464 0.00072 0.00072 -P 14.64183 14.64183 5.85692 -0.000129 -0.000129 0.00082 -P 14.64183 5.85692 14.64183 -0.000129 0.00082 -0.000129 -P 8.78293 0.00619 8.78293 0.00072 0.001464 0.00072 -P 8.78293 8.78293 0.00619 0.00072 0.00072 0.001464 -P 5.85692 14.64183 14.64183 0.00082 -0.000129 -0.000129 -P 14.63797 11.71058 2.9315 -0.000864 0.000193 0.001108 -P 11.71058 14.63797 2.9315 0.000193 -0.000864 0.001108 -P 14.63797 2.9315 11.71058 -0.000864 0.001108 0.000193 -P 11.71058 2.9315 14.63797 0.000193 0.001108 -0.000864 -P 2.9315 14.63797 11.71058 0.001108 -0.000864 0.000193 -P 14.65713 5.84417 2.90515 -0.000128 0.00046 0.000172 -P 2.9315 11.71058 14.63797 0.001108 0.000193 -0.000864 -P 14.65713 2.90515 5.84417 -0.000128 0.000172 0.00046 -P 5.84417 14.65713 2.90515 0.00046 -0.000128 0.000172 -P 2.90515 14.65713 5.84417 0.000172 -0.000128 0.00046 -P 5.84417 2.90515 14.65713 0.00046 0.000172 -0.000128 -P 2.90515 5.84417 14.65713 0.000172 0.00046 -0.000128 -P 11.71504 2.91222 2.91222 -0.000315 7.4e-5 7.4e-5 -P 2.91222 11.71504 2.91222 7.4e-5 -0.000315 7.4e-5 -P 2.91222 2.91222 11.71504 7.4e-5 7.4e-5 -0.000315 -P 5.84873 2.92694 2.92694 0.000555 -0.000607 -0.000607 -P 2.92694 5.84873 2.92694 -0.000607 0.000555 -0.000607 -P 2.92694 2.92694 5.84873 -0.000607 -0.000607 0.000555 -P 0.00966 11.71219 11.71219 0.002336 -0.001218 -0.001218 -P 11.71219 0.00966 11.71219 -0.001218 0.002336 -0.001218 -P 11.71219 11.71219 0.00966 -0.001218 -0.001218 0.002336 -P 0.00339 11.71372 5.85738 0.001326 -0.000322 0.000757 -P 0.00339 5.85738 11.71372 0.001326 0.000757 -0.000322 -P 11.71372 0.00339 5.85738 -0.000322 0.001326 0.000757 -P 11.71372 5.85738 0.00339 -0.000322 0.000757 0.001326 -P 5.85738 0.00339 11.71372 0.000757 0.001326 -0.000322 -P 0.00254 5.85147 5.85147 0.001223 3.0e-5 3.0e-5 -P 5.85738 11.71372 0.00339 0.000757 -0.000322 0.001326 -P 5.85147 0.00254 5.85147 3.0e-5 0.001223 3.0e-5 -P 5.85147 5.85147 0.00254 3.0e-5 3.0e-5 0.001223 -P 0.00858 14.63762 8.78804 0.000611 -0.000886 -0.000402 -P 14.63762 0.00858 8.78804 -0.000886 0.000611 -0.000402 -P 0.00858 8.78804 14.63762 0.000611 -0.000402 -0.000886 -P 14.63762 8.78804 0.00858 -0.000886 -0.000402 0.000611 -P 8.78804 0.00858 14.63762 -0.000402 0.000611 -0.000886 -P 8.78804 14.63762 0.00858 -0.000402 -0.000886 0.000611 -P 0.00094 8.78385 2.92127 -0.00035 -0.000523 0.000394 -P 0.00094 2.92127 8.78385 -0.00035 0.000394 -0.000523 -P 8.78385 0.00094 2.92127 -0.000523 -0.00035 0.000394 -P 2.92127 0.00094 8.78385 0.000394 -0.00035 -0.000523 -P 8.78385 2.92127 0.00094 -0.000523 0.000394 -0.00035 -P 2.92127 8.78385 0.00094 0.000394 -0.000523 -0.00035 -P 17.55749 14.63315 14.63315 0.000174 0.000167 0.000167 -P 14.63315 17.55749 14.63315 0.000167 0.000174 0.000167 -P 14.63315 14.63315 17.55749 0.000167 0.000167 0.000174 -P 17.55762 14.63526 2.92174 -0.000144 0.000121 0.000358 -P 14.63526 17.55762 2.92174 0.000121 -0.000144 0.000358 -P 17.55762 2.92174 14.63526 -0.000144 0.000358 0.000121 -P 14.63526 2.92174 17.55762 0.000121 0.000358 -0.000144 -P 2.92174 17.55762 14.63526 0.000358 -0.000144 0.000121 -P 2.92174 14.63526 17.55762 0.000358 0.000121 -0.000144 -P 0.00125 2.9229 2.9229 -0.001325 -7.3e-5 -7.3e-5 -P 2.9229 0.00125 2.9229 -7.3e-5 -0.001325 -7.3e-5 -P 2.9229 2.9229 0.00125 -7.3e-5 -7.3e-5 -0.001325 -P 17.55078 17.55078 11.71025 0.000841 0.000841 -0.000229 -P 17.55078 11.71025 17.55078 0.000841 -0.000229 0.000841 -P 11.71025 17.55078 17.55078 -0.000229 0.000841 0.000841 -P 0.00148 0.00148 5.84757 -0.000838 -0.000838 0.001763 -P 0.00148 5.84757 0.00148 -0.000838 0.001763 -0.000838 -P 5.84757 0.00148 0.00148 0.001763 -0.000838 -0.000838 -P 17.55978 17.55978 17.55978 -0.000491 -0.000491 -0.000491 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89179471 stress="-6.45143 0.0 0.0 0.0 -6.45143 0.0 0.0 0.0 -6.45143" pbc="T T T" -In 10.30323 10.30323 10.30323 -0.040335 -0.040335 -0.040335 -In 10.30323 7.25804 7.25804 -0.040335 0.040335 0.040335 -In 7.25804 10.30323 7.25804 0.040335 -0.040335 0.040335 -In 7.25804 7.25804 10.30323 0.040335 0.040335 -0.040335 -In 13.20815 10.2585 7.30278 0.013377 0.006157 -0.006157 -In 13.20815 7.30278 10.2585 0.013377 -0.006157 0.006157 -In 10.2585 13.20815 7.30278 0.006157 0.013377 -0.006157 -In 10.2585 7.30278 13.20815 0.006157 -0.006157 0.013377 -In 7.30278 13.20815 10.2585 -0.006157 0.013377 0.006157 -In 7.30278 10.2585 13.20815 -0.006157 0.006157 0.013377 -In 10.2585 10.2585 4.35313 0.006157 0.006157 -0.013377 -In 10.2585 4.35313 10.2585 0.006157 -0.013377 0.006157 -In 4.35313 10.2585 10.2585 -0.013377 0.006157 0.006157 -In 7.30278 7.30278 4.35313 -0.006157 -0.006157 -0.013377 -In 7.30278 4.35313 7.30278 -0.006157 -0.013377 -0.006157 -In 4.35313 7.30278 7.30278 -0.013377 -0.006157 -0.006157 -In 13.19495 13.19495 10.23807 -0.006695 -0.006695 -0.002363 -In 13.19495 10.23807 13.19495 -0.006695 -0.002363 -0.006695 -In 10.23807 13.19495 13.19495 -0.002363 -0.006695 -0.006695 -In 13.19495 7.3232 4.36632 -0.006695 0.002363 0.006695 -In 13.19495 4.36632 7.3232 -0.006695 0.006695 0.002363 -In 7.3232 13.19495 4.36632 0.002363 -0.006695 0.006695 -In 4.36632 13.19495 7.3232 0.006695 -0.006695 0.002363 -In 7.3232 4.36632 13.19495 0.002363 0.006695 -0.006695 -In 4.36632 7.3232 13.19495 0.006695 0.002363 -0.006695 -In 10.23807 4.36632 4.36632 -0.002363 0.006695 0.006695 -In 4.36632 10.23807 4.36632 0.006695 -0.002363 0.006695 -In 4.36632 4.36632 10.23807 0.006695 0.006695 -0.002363 -In 16.10053 10.2459 10.2459 0.004222 -0.001046 -0.001046 -In 10.2459 16.10053 10.2459 -0.001046 0.004222 -0.001046 -In 10.2459 10.2459 16.10053 -0.001046 -0.001046 0.004222 -In 16.10053 7.31538 7.31538 0.004222 0.001046 0.001046 -In 13.17084 13.17084 4.39043 0.002049 0.002049 -0.002049 -In 13.17084 4.39043 13.17084 0.002049 -0.002049 0.002049 -In 7.31538 16.10053 7.31538 0.001046 0.004222 0.001046 -In 7.31538 7.31538 16.10053 0.001046 0.001046 0.004222 -In 4.39043 13.17084 13.17084 -0.002049 0.002049 0.002049 -In 10.2459 7.31538 1.46074 -0.001046 0.001046 -0.004222 -In 7.31538 10.2459 1.46074 0.001046 -0.001046 -0.004222 -In 10.2459 1.46074 7.31538 -0.001046 -0.004222 0.001046 -In 7.31538 1.46074 10.2459 0.001046 -0.004222 -0.001046 -In 1.46074 10.2459 7.31538 -0.004222 -0.001046 0.001046 -In 1.46074 7.31538 10.2459 -0.004222 0.001046 -0.001046 -In 4.39043 4.39043 4.39043 -0.002049 -0.002049 -0.002049 -In 16.10577 13.18217 7.31349 0.001072 -0.001244 -0.004522 -In 13.18217 16.10577 7.31349 -0.001244 0.001072 -0.004522 -In 16.10577 7.31349 13.18217 0.001072 -0.004522 -0.001244 -In 13.18217 7.31349 16.10577 -0.001244 -0.004522 0.001072 -In 7.31349 16.10577 13.18217 -0.004522 0.001072 -0.001244 -In 7.31349 13.18217 16.10577 -0.004522 -0.001244 0.001072 -In 16.10577 10.24778 4.3791 0.001072 0.004522 0.001244 -In 16.10577 4.3791 10.24778 0.001072 0.001244 0.004522 -In 10.24778 16.10577 4.3791 0.004522 0.001072 0.001244 -In 10.24778 4.3791 16.10577 0.004522 0.001244 0.001072 -In 4.3791 16.10577 10.24778 0.001244 0.001072 0.004522 -In 4.3791 10.24778 16.10577 0.001244 0.004522 0.001072 -In 13.18217 10.24778 1.4555 -0.001244 0.004522 -0.001072 -In 10.24778 13.18217 1.4555 0.004522 -0.001244 -0.001072 -In 13.18217 1.4555 10.24778 -0.001244 -0.001072 0.004522 -In 10.24778 1.4555 13.18217 0.004522 -0.001072 -0.001244 -In 1.4555 13.18217 10.24778 -0.001072 -0.001244 0.004522 -In 1.4555 10.24778 13.18217 -0.001072 0.004522 -0.001244 -In 7.31349 4.3791 1.4555 -0.004522 0.001244 -0.001072 -In 7.31349 1.4555 4.3791 -0.004522 -0.001072 0.001244 -In 4.3791 7.31349 1.4555 0.001244 -0.004522 -0.001072 -In 4.3791 1.4555 7.31349 0.001244 -0.001072 -0.004522 -In 1.4555 7.31349 4.3791 -0.001072 -0.004522 0.001244 -In 1.4555 4.3791 7.31349 -0.001072 0.001244 -0.004522 -In 16.10288 13.17383 13.17383 -0.00188 -0.002031 -0.002031 -In 13.17383 16.10288 13.17383 -0.002031 -0.00188 -0.002031 -In 13.17383 13.17383 16.10288 -0.002031 -0.002031 -0.00188 -In 16.10288 4.38744 4.38744 -0.00188 0.002031 0.002031 -In 4.38744 16.10288 4.38744 0.002031 -0.00188 0.002031 -In 4.38744 4.38744 16.10288 0.002031 0.002031 -0.00188 -In 13.17383 4.38744 1.45839 -0.002031 0.002031 0.00188 -In 13.17383 1.45839 4.38744 -0.002031 0.00188 0.002031 -In 4.38744 13.17383 1.45839 0.002031 -0.002031 0.00188 -In 1.45839 13.17383 4.38744 0.00188 -0.002031 0.002031 -In 4.38744 1.45839 13.17383 0.002031 0.00188 -0.002031 -In 1.45839 4.38744 13.17383 0.00188 0.002031 -0.002031 -In 16.10416 16.10416 10.24447 -0.003611 -0.003611 0.004795 -In 16.10416 10.24447 16.10416 -0.003611 0.004795 -0.003611 -In 10.24447 16.10416 16.10416 0.004795 -0.003611 -0.003611 -In 16.10416 7.31681 1.45711 -0.003611 -0.004795 0.003611 -In 16.10416 1.45711 7.31681 -0.003611 0.003611 -0.004795 -In 7.31681 16.10416 1.45711 -0.004795 -0.003611 0.003611 -In 1.45711 16.10416 7.31681 0.003611 -0.003611 -0.004795 -In 7.31681 1.45711 16.10416 -0.004795 0.003611 -0.003611 -In 1.45711 7.31681 16.10416 0.003611 -0.004795 -0.003611 -In 10.24447 1.45711 1.45711 0.004795 0.003611 0.003611 -In 1.45711 10.24447 1.45711 0.003611 0.004795 0.003611 -In 1.45711 1.45711 10.24447 0.003611 0.003611 0.004795 -In 16.09822 16.09822 4.38707 -0.000819 -0.000819 0.00195 -In 16.09822 4.38707 16.09822 -0.000819 0.00195 -0.000819 -In 16.09822 13.17421 1.46306 -0.000819 -0.00195 0.000819 -In 13.17421 16.09822 1.46306 -0.00195 -0.000819 0.000819 -In 4.38707 16.09822 16.09822 0.00195 -0.000819 -0.000819 -In 16.09822 1.46306 13.17421 -0.000819 0.000819 -0.00195 -In 13.17421 1.46306 16.09822 -0.00195 0.000819 -0.000819 -In 1.46306 16.09822 13.17421 0.000819 -0.000819 -0.00195 -In 1.46306 13.17421 16.09822 0.000819 -0.00195 -0.000819 -In 4.38707 1.46306 1.46306 0.00195 0.000819 0.000819 -In 1.46306 4.38707 1.46306 0.000819 0.00195 0.000819 -In 1.46306 1.46306 4.38707 0.000819 0.000819 0.00195 -In 16.09872 16.09872 16.09872 0.000896 0.000896 0.000896 -In 16.09872 1.46255 1.46255 0.000896 -0.000896 -0.000896 -In 1.46255 16.09872 1.46255 -0.000896 0.000896 -0.000896 -In 1.46255 1.46255 16.09872 -0.000896 -0.000896 0.000896 -P 8.78064 8.78064 8.78064 -0.0 -0.0 0.0 -P 11.78851 8.78064 8.78064 -0.004085 -0.0 0.0 -P 8.78064 11.78851 8.78064 -0.0 -0.004085 0.0 -P 8.78064 8.78064 11.78851 -0.0 -0.0 -0.004085 -P 8.78064 8.78064 5.77276 -0.0 -0.0 0.004085 -P 8.78064 5.77276 8.78064 -0.0 0.004085 0.0 -P 5.77276 8.78064 8.78064 0.004085 -0.0 0.0 -P 11.75476 11.75476 11.75476 -0.013405 -0.013405 -0.013405 -P 11.70902 11.70902 5.85226 -0.003927 -0.003927 0.003927 -P 11.70902 5.85226 11.70902 -0.003927 0.003927 -0.003927 -P 5.85226 11.70902 11.70902 0.003927 -0.003927 -0.003927 -P 11.75476 5.80652 5.80652 -0.013405 0.013405 0.013405 -P 5.80652 11.75476 5.80652 0.013405 -0.013405 0.013405 -P 5.80652 5.80652 11.75476 0.013405 0.013405 -0.013405 -P 5.85226 5.85226 5.85226 0.003927 0.003927 0.003927 -P 14.65102 11.72197 8.78159 0.000341 -3.5e-5 0.002682 -P 14.65102 8.78159 11.72197 0.000341 0.002682 -3.5e-5 -P 11.72197 14.65102 8.78159 -3.5e-5 0.000341 0.002682 -P 11.72197 8.78159 14.65102 -3.5e-5 0.002682 0.000341 -P 8.78159 14.65102 11.72197 0.002682 0.000341 -3.5e-5 -P 8.78159 11.72197 14.65102 0.002682 -3.5e-5 0.000341 -P 14.65102 8.77969 5.83931 0.000341 -0.002682 3.5e-5 -P 14.65102 5.83931 8.77969 0.000341 3.5e-5 -0.002682 -P 8.77969 14.65102 5.83931 -0.002682 0.000341 3.5e-5 -P 5.83931 14.65102 8.77969 3.5e-5 0.000341 -0.002682 -P 8.77969 5.83931 14.65102 -0.002682 3.5e-5 0.000341 -P 5.83931 8.77969 14.65102 3.5e-5 -0.002682 0.000341 -P 11.72197 8.77969 2.91025 -3.5e-5 -0.002682 -0.000341 -P 8.77969 11.72197 2.91025 -0.002682 -3.5e-5 -0.000341 -P 11.72197 2.91025 8.77969 -3.5e-5 -0.000341 -0.002682 -P 8.77969 2.91025 11.72197 -0.002682 -0.000341 -3.5e-5 -P 2.91025 11.72197 8.77969 -0.000341 -3.5e-5 -0.002682 -P 2.91025 8.77969 11.72197 -0.000341 -0.002682 -3.5e-5 -P 8.78159 5.83931 2.91025 0.002682 3.5e-5 -0.000341 -P 8.78159 2.91025 5.83931 0.002682 -0.000341 3.5e-5 -P 5.83931 8.78159 2.91025 3.5e-5 0.002682 -0.000341 -P 5.83931 2.91025 8.78159 3.5e-5 -0.000341 0.002682 -P 2.91025 8.78159 5.83931 -0.000341 0.002682 3.5e-5 -P 2.91025 5.83931 8.78159 -0.000341 3.5e-5 0.002682 -P 14.64624 14.64624 11.71486 -0.003177 -0.003177 -0.001062 -P 14.64624 11.71486 14.64624 -0.003177 -0.001062 -0.003177 -P 11.71486 14.64624 14.64624 -0.001062 -0.003177 -0.003177 -P 0.0 8.78064 8.78064 -0.0 -0.0 0.0 -P 14.63614 14.63614 5.84964 0.000854 0.000854 0.00106 -P 14.63614 5.84964 14.63614 0.000854 0.00106 0.000854 -P 8.78064 0.0 8.78064 -0.0 -0.0 0.0 -P 8.78064 8.78064 0.0 -0.0 -0.0 0.0 -P 5.84964 14.63614 14.63614 0.00106 0.000854 0.000854 -P 14.63614 11.71163 2.92513 0.000854 -0.00106 -0.000854 -P 11.71163 14.63614 2.92513 -0.00106 0.000854 -0.000854 -P 14.63614 2.92513 11.71163 0.000854 -0.000854 -0.00106 -P 11.71163 2.92513 14.63614 -0.00106 -0.000854 0.000854 -P 2.92513 14.63614 11.71163 -0.000854 0.000854 -0.00106 -P 14.64624 5.84642 2.91503 -0.003177 0.001062 0.003177 -P 2.92513 11.71163 14.63614 -0.000854 -0.00106 0.000854 -P 14.64624 2.91503 5.84642 -0.003177 0.003177 0.001062 -P 5.84642 14.64624 2.91503 0.001062 -0.003177 0.003177 -P 2.91503 14.64624 5.84642 0.003177 -0.003177 0.001062 -P 5.84642 2.91503 14.64624 0.001062 0.003177 -0.003177 -P 2.91503 5.84642 14.64624 0.003177 0.001062 -0.003177 -P 11.71486 2.91503 2.91503 -0.001062 0.003177 0.003177 -P 2.91503 11.71486 2.91503 0.003177 -0.001062 0.003177 -P 2.91503 2.91503 11.71486 0.003177 0.003177 -0.001062 -P 5.84964 2.92513 2.92513 0.00106 -0.000854 -0.000854 -P 2.92513 5.84964 2.92513 -0.000854 0.00106 -0.000854 -P 2.92513 2.92513 5.84964 -0.000854 -0.000854 0.00106 -P 0.00051 11.7098 11.7098 0.001195 0.002169 0.002169 -P 11.7098 0.00051 11.7098 0.002169 0.001195 0.002169 -P 11.7098 11.7098 0.00051 0.002169 0.002169 0.001195 -P 17.56077 11.7098 5.85147 -0.001195 0.002169 -0.002169 -P 17.56077 5.85147 11.7098 -0.001195 -0.002169 0.002169 -P 11.7098 17.56077 5.85147 0.002169 -0.001195 -0.002169 -P 11.7098 5.85147 17.56077 0.002169 -0.002169 -0.001195 -P 5.85147 17.56077 11.7098 -0.002169 -0.001195 0.002169 -P 0.00051 5.85147 5.85147 0.001195 -0.002169 -0.002169 -P 5.85147 11.7098 17.56077 -0.002169 0.002169 -0.001195 -P 5.85147 0.00051 5.85147 -0.002169 0.001195 -0.002169 -P 5.85147 5.85147 0.00051 -0.002169 -0.002169 0.001195 -P 0.0 14.64228 8.78064 -0.0 0.00622 0.0 -P 14.64228 0.0 8.78064 0.00622 -0.0 0.0 -P 0.0 8.78064 14.64228 -0.0 -0.0 0.00622 -P 14.64228 8.78064 0.0 0.00622 -0.0 0.0 -P 8.78064 0.0 14.64228 -0.0 -0.0 0.00622 -P 8.78064 14.64228 0.0 -0.0 0.00622 0.0 -P 0.0 8.78064 2.91899 -0.0 -0.0 -0.00622 -P 0.0 2.91899 8.78064 -0.0 -0.00622 0.0 -P 8.78064 0.0 2.91899 -0.0 -0.0 -0.00622 -P 2.91899 0.0 8.78064 -0.00622 -0.0 0.0 -P 8.78064 2.91899 0.0 -0.0 -0.00622 0.0 -P 2.91899 8.78064 0.0 -0.00622 -0.0 0.0 -P 0.00103 14.63708 14.63708 -0.00107 -0.00048 -0.00048 -P 14.63708 0.00103 14.63708 -0.00048 -0.00107 -0.00048 -P 14.63708 14.63708 0.00103 -0.00048 -0.00048 -0.00107 -P 17.56024 14.63708 2.92419 0.00107 -0.00048 0.00048 -P 14.63708 17.56024 2.92419 -0.00048 0.00107 0.00048 -P 17.56024 2.92419 14.63708 0.00107 0.00048 -0.00048 -P 14.63708 2.92419 17.56024 -0.00048 0.00048 0.00107 -P 2.92419 17.56024 14.63708 0.00048 0.00107 -0.00048 -P 2.92419 14.63708 17.56024 0.00048 -0.00048 0.00107 -P 0.00103 2.92419 2.92419 -0.00107 0.00048 0.00048 -P 2.92419 0.00103 2.92419 0.00048 -0.00107 0.00048 -P 2.92419 2.92419 0.00103 0.00048 0.00048 -0.00107 -P 0.0 0.0 11.71328 -0.0 -0.0 -0.00223 -P 0.0 11.71328 0.0 -0.0 -0.00223 0.0 -P 11.71328 0.0 0.0 -0.00223 -0.0 0.0 -P 0.0 0.0 5.848 -0.0 -0.0 0.00223 -P 0.0 5.848 0.0 -0.0 0.00223 0.0 -P 5.848 0.0 0.0 0.00223 -0.0 0.0 -P 0.0 0.0 0.0 -0.0 -0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89605709 stress="-6.41195 0.0 0.0 0.0 -6.41195 0.0 0.0 0.0 -6.41195" pbc="T T T" -In 10.29381 10.29381 10.29381 -0.001352 -0.001352 -0.001352 -In 10.29381 7.26746 7.26746 -0.001352 0.001352 0.001352 -In 7.26746 10.29381 7.26746 0.001352 -0.001352 0.001352 -In 7.26746 7.26746 10.29381 0.001352 0.001352 -0.001352 -In 13.21322 10.26074 7.30054 -0.000409 -0.000754 0.000754 -In 13.21322 7.30054 10.26074 -0.000409 0.000754 -0.000754 -In 10.26074 13.21322 7.30054 -0.000754 -0.000409 0.000754 -In 10.26074 7.30054 13.21322 -0.000754 0.000754 -0.000409 -In 7.30054 13.21322 10.26074 0.000754 -0.000409 -0.000754 -In 7.30054 10.26074 13.21322 0.000754 -0.000754 -0.000409 -In 10.26074 10.26074 4.34806 -0.000754 -0.000754 0.000409 -In 10.26074 4.34806 10.26074 -0.000754 0.000409 -0.000754 -In 4.34806 10.26074 10.26074 0.000409 -0.000754 -0.000754 -In 7.30054 7.30054 4.34806 0.000754 0.000754 0.000409 -In 7.30054 4.34806 7.30054 0.000754 0.000409 0.000754 -In 4.34806 7.30054 7.30054 0.000409 0.000754 0.000754 -In 13.18994 13.18994 10.23778 -0.000536 -0.000536 -0.000885 -In 13.18994 10.23778 13.18994 -0.000536 -0.000885 -0.000536 -In 10.23778 13.18994 13.18994 -0.000885 -0.000536 -0.000536 -In 13.18994 7.32349 4.37133 -0.000536 0.000885 0.000536 -In 13.18994 4.37133 7.32349 -0.000536 0.000536 0.000885 -In 7.32349 13.18994 4.37133 0.000885 -0.000536 0.000536 -In 4.37133 13.18994 7.32349 0.000536 -0.000536 0.000885 -In 7.32349 4.37133 13.18994 0.000885 0.000536 -0.000536 -In 4.37133 7.32349 13.18994 0.000536 0.000885 -0.000536 -In 10.23778 4.37133 4.37133 -0.000885 0.000536 0.000536 -In 4.37133 10.23778 4.37133 0.000536 -0.000885 0.000536 -In 4.37133 4.37133 10.23778 0.000536 0.000536 -0.000885 -In 16.10185 10.24622 10.24622 0.001327 6.4e-5 6.4e-5 -In 10.24622 16.10185 10.24622 6.4e-5 0.001327 6.4e-5 -In 10.24622 10.24622 16.10185 6.4e-5 6.4e-5 0.001327 -In 16.10185 7.31505 7.31505 0.001327 -6.4e-5 -6.4e-5 -In 13.17088 13.17088 4.3904 0.000672 0.000672 -0.000672 -In 13.17088 4.3904 13.17088 0.000672 -0.000672 0.000672 -In 7.31505 16.10185 7.31505 -6.4e-5 0.001327 -6.4e-5 -In 7.31505 7.31505 16.10185 -6.4e-5 -6.4e-5 0.001327 -In 4.3904 13.17088 13.17088 -0.000672 0.000672 0.000672 -In 10.24622 7.31505 1.45943 6.4e-5 -6.4e-5 -0.001327 -In 7.31505 10.24622 1.45943 -6.4e-5 6.4e-5 -0.001327 -In 10.24622 1.45943 7.31505 6.4e-5 -0.001327 -6.4e-5 -In 7.31505 1.45943 10.24622 -6.4e-5 -0.001327 6.4e-5 -In 1.45943 10.24622 7.31505 -0.001327 6.4e-5 -6.4e-5 -In 1.45943 7.31505 10.24622 -0.001327 -6.4e-5 6.4e-5 -In 4.3904 4.3904 4.3904 -0.000672 -0.000672 -0.000672 -In 16.10653 13.18304 7.31327 0.000889 0.001262 -0.000182 -In 13.18304 16.10653 7.31327 0.001262 0.000889 -0.000182 -In 16.10653 7.31327 13.18304 0.000889 -0.000182 0.001262 -In 13.18304 7.31327 16.10653 0.001262 -0.000182 0.000889 -In 7.31327 16.10653 13.18304 -0.000182 0.000889 0.001262 -In 7.31327 13.18304 16.10653 -0.000182 0.001262 0.000889 -In 16.10653 10.248 4.37824 0.000889 0.000182 -0.001262 -In 16.10653 4.37824 10.248 0.000889 -0.001262 0.000182 -In 10.248 16.10653 4.37824 0.000182 0.000889 -0.001262 -In 10.248 4.37824 16.10653 0.000182 -0.001262 0.000889 -In 4.37824 16.10653 10.248 -0.001262 0.000889 0.000182 -In 4.37824 10.248 16.10653 -0.001262 0.000182 0.000889 -In 13.18304 10.248 1.45474 0.001262 0.000182 -0.000889 -In 10.248 13.18304 1.45474 0.000182 0.001262 -0.000889 -In 13.18304 1.45474 10.248 0.001262 -0.000889 0.000182 -In 10.248 1.45474 13.18304 0.000182 -0.000889 0.001262 -In 1.45474 13.18304 10.248 -0.000889 0.001262 0.000182 -In 1.45474 10.248 13.18304 -0.000889 0.000182 0.001262 -In 7.31327 4.37824 1.45474 -0.000182 -0.001262 -0.000889 -In 7.31327 1.45474 4.37824 -0.000182 -0.000889 -0.001262 -In 4.37824 7.31327 1.45474 -0.001262 -0.000182 -0.000889 -In 4.37824 1.45474 7.31327 -0.001262 -0.000889 -0.000182 -In 1.45474 7.31327 4.37824 -0.000889 -0.000182 -0.001262 -In 1.45474 4.37824 7.31327 -0.000889 -0.001262 -0.000182 -In 16.10128 13.17353 13.17353 -0.001096 -0.000681 -0.000681 -In 13.17353 16.10128 13.17353 -0.000681 -0.001096 -0.000681 -In 13.17353 13.17353 16.10128 -0.000681 -0.000681 -0.001096 -In 16.10128 4.38775 4.38775 -0.001096 0.000681 0.000681 -In 4.38775 16.10128 4.38775 0.000681 -0.001096 0.000681 -In 4.38775 4.38775 16.10128 0.000681 0.000681 -0.001096 -In 13.17353 4.38775 1.46 -0.000681 0.000681 0.001096 -In 13.17353 1.46 4.38775 -0.000681 0.001096 0.000681 -In 4.38775 13.17353 1.46 0.000681 -0.000681 0.001096 -In 1.46 13.17353 4.38775 0.001096 -0.000681 0.000681 -In 4.38775 1.46 13.17353 0.000681 0.001096 -0.000681 -In 1.46 4.38775 13.17353 0.001096 0.000681 -0.000681 -In 16.1024 16.1024 10.24607 0.000218 0.000218 0.000162 -In 16.1024 10.24607 16.1024 0.000218 0.000162 0.000218 -In 10.24607 16.1024 16.1024 0.000162 0.000218 0.000218 -In 16.1024 7.31521 1.45888 0.000218 -0.000162 -0.000218 -In 16.1024 1.45888 7.31521 0.000218 -0.000218 -0.000162 -In 7.31521 16.1024 1.45888 -0.000162 0.000218 -0.000218 -In 1.45888 16.1024 7.31521 -0.000218 0.000218 -0.000162 -In 7.31521 1.45888 16.1024 -0.000162 -0.000218 0.000218 -In 1.45888 7.31521 16.1024 -0.000218 -0.000162 0.000218 -In 10.24607 1.45888 1.45888 0.000162 -0.000218 -0.000218 -In 1.45888 10.24607 1.45888 -0.000218 0.000162 -0.000218 -In 1.45888 1.45888 10.24607 -0.000218 -0.000218 0.000162 -In 16.09827 16.09827 4.38724 0.000989 0.000989 0.000301 -In 16.09827 4.38724 16.09827 0.000989 0.000301 0.000989 -In 16.09827 13.17403 1.463 0.000989 -0.000301 -0.000989 -In 13.17403 16.09827 1.463 -0.000301 0.000989 -0.000989 -In 4.38724 16.09827 16.09827 0.000301 0.000989 0.000989 -In 16.09827 1.463 13.17403 0.000989 -0.000989 -0.000301 -In 13.17403 1.463 16.09827 -0.000301 -0.000989 0.000989 -In 1.463 16.09827 13.17403 -0.000989 0.000989 -0.000301 -In 1.463 13.17403 16.09827 -0.000989 -0.000301 0.000989 -In 4.38724 1.463 1.463 0.000301 -0.000989 -0.000989 -In 1.463 4.38724 1.463 -0.000989 0.000301 -0.000989 -In 1.463 1.463 4.38724 -0.000989 -0.000989 0.000301 -In 16.09873 16.09873 16.09873 0.000171 0.000171 0.000171 -In 16.09873 1.46254 1.46254 0.000171 -0.000171 -0.000171 -In 1.46254 16.09873 1.46254 -0.000171 0.000171 -0.000171 -In 1.46254 1.46254 16.09873 -0.000171 -0.000171 0.000171 -P 8.78064 8.78064 8.78064 0.0 0.0 -0.0 -P 11.79688 8.78064 8.78064 0.001424 0.0 -0.0 -P 8.78064 11.79688 8.78064 0.0 0.001424 -0.0 -P 8.78064 8.78064 11.79688 0.0 0.0 0.001424 -P 8.78064 8.78064 5.76439 0.0 0.0 -0.001424 -P 8.78064 5.76439 8.78064 0.0 -0.001424 -0.0 -P 5.76439 8.78064 8.78064 -0.001424 0.0 -0.0 -P 11.74598 11.74598 11.74598 -0.00197 -0.00197 -0.00197 -P 11.7088 11.7088 5.85248 0.00026 0.00026 -0.00026 -P 11.7088 5.85248 11.7088 0.00026 -0.00026 0.00026 -P 5.85248 11.7088 11.7088 -0.00026 0.00026 0.00026 -P 11.74598 5.81529 5.81529 -0.00197 0.00197 0.00197 -P 5.81529 11.74598 5.81529 0.00197 -0.00197 0.00197 -P 5.81529 5.81529 11.74598 0.00197 0.00197 -0.00197 -P 5.85248 5.85248 5.85248 -0.00026 -0.00026 -0.00026 -P 14.65256 11.72291 8.78231 0.001819 -0.000172 -0.000545 -P 14.65256 8.78231 11.72291 0.001819 -0.000545 -0.000172 -P 11.72291 14.65256 8.78231 -0.000172 0.001819 -0.000545 -P 11.72291 8.78231 14.65256 -0.000172 -0.000545 0.001819 -P 8.78231 14.65256 11.72291 -0.000545 0.001819 -0.000172 -P 8.78231 11.72291 14.65256 -0.000545 -0.000172 0.001819 -P 14.65256 8.77896 5.83837 0.001819 0.000545 0.000172 -P 14.65256 5.83837 8.77896 0.001819 0.000172 0.000545 -P 8.77896 14.65256 5.83837 0.000545 0.001819 0.000172 -P 5.83837 14.65256 8.77896 0.000172 0.001819 0.000545 -P 8.77896 5.83837 14.65256 0.000545 0.000172 0.001819 -P 5.83837 8.77896 14.65256 0.000172 0.000545 0.001819 -P 11.72291 8.77896 2.90871 -0.000172 0.000545 -0.001819 -P 8.77896 11.72291 2.90871 0.000545 -0.000172 -0.001819 -P 11.72291 2.90871 8.77896 -0.000172 -0.001819 0.000545 -P 8.77896 2.90871 11.72291 0.000545 -0.001819 -0.000172 -P 2.90871 11.72291 8.77896 -0.001819 -0.000172 0.000545 -P 2.90871 8.77896 11.72291 -0.001819 0.000545 -0.000172 -P 8.78231 5.83837 2.90871 -0.000545 0.000172 -0.001819 -P 8.78231 2.90871 5.83837 -0.000545 -0.001819 0.000172 -P 5.83837 8.78231 2.90871 0.000172 -0.000545 -0.001819 -P 5.83837 2.90871 8.78231 0.000172 -0.001819 -0.000545 -P 2.90871 8.78231 5.83837 -0.001819 -0.000545 0.000172 -P 2.90871 5.83837 8.78231 -0.001819 0.000172 -0.000545 -P 14.64288 14.64288 11.71333 -0.001129 -0.001129 0.000643 -P 14.64288 11.71333 14.64288 -0.001129 0.000643 -0.001129 -P 11.71333 14.64288 14.64288 0.000643 -0.001129 -0.001129 -P -0.0 8.78064 8.78064 0.0 0.0 -0.0 -P 14.63622 14.63622 5.84968 0.000129 0.000129 -0.000445 -P 14.63622 5.84968 14.63622 0.000129 -0.000445 0.000129 -P 8.78064 -0.0 8.78064 0.0 0.0 -0.0 -P 8.78064 8.78064 0.0 0.0 0.0 -0.0 -P 5.84968 14.63622 14.63622 -0.000445 0.000129 0.000129 -P 14.63622 11.71159 2.92505 0.000129 0.000445 -0.000129 -P 11.71159 14.63622 2.92505 0.000445 0.000129 -0.000129 -P 14.63622 2.92505 11.71159 0.000129 -0.000129 0.000445 -P 11.71159 2.92505 14.63622 0.000445 -0.000129 0.000129 -P 2.92505 14.63622 11.71159 -0.000129 0.000129 0.000445 -P 14.64288 5.84795 2.91839 -0.001129 -0.000643 0.001129 -P 2.92505 11.71159 14.63622 -0.000129 0.000445 0.000129 -P 14.64288 2.91839 5.84795 -0.001129 0.001129 -0.000643 -P 5.84795 14.64288 2.91839 -0.000643 -0.001129 0.001129 -P 2.91839 14.64288 5.84795 0.001129 -0.001129 -0.000643 -P 5.84795 2.91839 14.64288 -0.000643 0.001129 -0.001129 -P 2.91839 5.84795 14.64288 0.001129 -0.000643 -0.001129 -P 11.71333 2.91839 2.91839 0.000643 0.001129 0.001129 -P 2.91839 11.71333 2.91839 0.001129 0.000643 0.001129 -P 2.91839 2.91839 11.71333 0.001129 0.001129 0.000643 -P 5.84968 2.92505 2.92505 -0.000445 -0.000129 -0.000129 -P 2.92505 5.84968 2.92505 -0.000129 -0.000445 -0.000129 -P 2.92505 2.92505 5.84968 -0.000129 -0.000129 -0.000445 -P 0.00089 11.71046 11.71046 -0.000452 0.000461 0.000461 -P 11.71046 0.00089 11.71046 0.000461 -0.000452 0.000461 -P 11.71046 11.71046 0.00089 0.000461 0.000461 -0.000452 -P 17.56039 11.71046 5.85082 0.000452 0.000461 -0.000461 -P 17.56039 5.85082 11.71046 0.000452 -0.000461 0.000461 -P 11.71046 17.56039 5.85082 0.000461 0.000452 -0.000461 -P 11.71046 5.85082 17.56039 0.000461 -0.000461 0.000452 -P 5.85082 17.56039 11.71046 -0.000461 0.000452 0.000461 -P 0.00089 5.85082 5.85082 -0.000452 -0.000461 -0.000461 -P 5.85082 11.71046 17.56039 -0.000461 0.000461 0.000452 -P 5.85082 0.00089 5.85082 -0.000461 -0.000452 -0.000461 -P 5.85082 5.85082 0.00089 -0.000461 -0.000461 -0.000452 -P -0.0 14.6437 8.78064 0.0 0.000968 -0.0 -P 14.6437 -0.0 8.78064 0.000968 0.0 -0.0 -P -0.0 8.78064 14.6437 0.0 0.0 0.000968 -P 14.6437 8.78064 0.0 0.000968 0.0 -0.0 -P 8.78064 -0.0 14.6437 0.0 0.0 0.000968 -P 8.78064 14.6437 0.0 0.0 0.000968 -0.0 -P -0.0 8.78064 2.91758 0.0 0.0 -0.000968 -P -0.0 2.91758 8.78064 0.0 -0.000968 -0.0 -P 8.78064 -0.0 2.91758 0.0 0.0 -0.000968 -P 2.91758 -0.0 8.78064 -0.000968 0.0 -0.0 -P 8.78064 2.91758 0.0 0.0 -0.000968 -0.0 -P 2.91758 8.78064 0.0 -0.000968 0.0 -0.0 -P 0.00053 14.63669 14.63669 -0.000885 -0.000651 -0.000651 -P 14.63669 0.00053 14.63669 -0.000651 -0.000885 -0.000651 -P 14.63669 14.63669 0.00053 -0.000651 -0.000651 -0.000885 -P 17.56075 14.63669 2.92458 0.000885 -0.000651 0.000651 -P 14.63669 17.56075 2.92458 -0.000651 0.000885 0.000651 -P 17.56075 2.92458 14.63669 0.000885 0.000651 -0.000651 -P 14.63669 2.92458 17.56075 -0.000651 0.000651 0.000885 -P 2.92458 17.56075 14.63669 0.000651 0.000885 -0.000651 -P 2.92458 14.63669 17.56075 0.000651 -0.000651 0.000885 -P 0.00053 2.92458 2.92458 -0.000885 0.000651 0.000651 -P 2.92458 0.00053 2.92458 0.000651 -0.000885 0.000651 -P 2.92458 2.92458 0.00053 0.000651 0.000651 -0.000885 -P -0.0 -0.0 11.71273 0.0 0.0 -8.9e-5 -P -0.0 11.71273 0.0 0.0 -8.9e-5 -0.0 -P 11.71273 -0.0 0.0 -8.9e-5 0.0 -0.0 -P -0.0 -0.0 5.84854 0.0 0.0 8.9e-5 -P -0.0 5.84854 0.0 0.0 8.9e-5 -0.0 -P 5.84854 -0.0 0.0 8.9e-5 0.0 -0.0 -P -0.0 -0.0 0.0 0.0 0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89605011 stress="-6.4107 -0.0 0.0 -0.0 -6.4107 -0.0 0.0 -0.0 -6.4107" pbc="T T T" -In 10.29369 10.29369 10.29369 -0.001298 -0.001298 -0.001298 -In 10.29369 7.26759 7.26759 -0.001298 0.001298 0.001298 -In 7.26759 10.29369 7.26759 0.001298 -0.001298 0.001298 -In 7.26759 7.26759 10.29369 0.001298 0.001298 -0.001298 -In 13.21352 10.2609 7.30038 -0.000676 -0.001045 0.001045 -In 13.21352 7.30038 10.2609 -0.000676 0.001045 -0.001045 -In 10.2609 13.21352 7.30038 -0.001045 -0.000676 0.001045 -In 10.2609 7.30038 13.21352 -0.001045 0.001045 -0.000676 -In 7.30038 13.21352 10.2609 0.001045 -0.000676 -0.001045 -In 7.30038 10.2609 13.21352 0.001045 -0.001045 -0.000676 -In 10.2609 10.2609 4.34775 -0.001045 -0.001045 0.000676 -In 10.2609 4.34775 10.2609 -0.001045 0.000676 -0.001045 -In 4.34775 10.2609 10.2609 0.000676 -0.001045 -0.001045 -In 7.30038 7.30038 4.34775 0.001045 0.001045 0.000676 -In 7.30038 4.34775 7.30038 0.001045 0.000676 0.001045 -In 4.34775 7.30038 7.30038 0.000676 0.001045 0.001045 -In 13.1897 13.1897 10.23742 0.000305 0.000305 0.000618 -In 13.1897 10.23742 13.1897 0.000305 0.000618 0.000305 -In 10.23742 13.1897 13.1897 0.000618 0.000305 0.000305 -In 13.1897 7.32385 4.37157 0.000305 -0.000618 -0.000305 -In 13.1897 4.37157 7.32385 0.000305 -0.000305 -0.000618 -In 7.32385 13.1897 4.37157 -0.000618 0.000305 -0.000305 -In 4.37157 13.1897 7.32385 -0.000305 0.000305 -0.000618 -In 7.32385 4.37157 13.1897 -0.000618 -0.000305 0.000305 -In 4.37157 7.32385 13.1897 -0.000305 -0.000618 0.000305 -In 10.23742 4.37157 4.37157 0.000618 -0.000305 -0.000305 -In 4.37157 10.23742 4.37157 -0.000305 0.000618 -0.000305 -In 4.37157 4.37157 10.23742 -0.000305 -0.000305 0.000618 -In 16.10184 10.24633 10.24633 0.002483 -0.00059 -0.00059 -In 10.24633 16.10184 10.24633 -0.00059 0.002483 -0.00059 -In 10.24633 10.24633 16.10184 -0.00059 -0.00059 0.002483 -In 16.10184 7.31494 7.31494 0.002483 0.00059 0.00059 -In 13.17085 13.17085 4.39042 0.001549 0.001549 -0.001549 -In 13.17085 4.39042 13.17085 0.001549 -0.001549 0.001549 -In 7.31494 16.10184 7.31494 0.00059 0.002483 0.00059 -In 7.31494 7.31494 16.10184 0.00059 0.00059 0.002483 -In 4.39042 13.17085 13.17085 -0.001549 0.001549 0.001549 -In 10.24633 7.31494 1.45944 -0.00059 0.00059 -0.002483 -In 7.31494 10.24633 1.45944 0.00059 -0.00059 -0.002483 -In 10.24633 1.45944 7.31494 -0.00059 -0.002483 0.00059 -In 7.31494 1.45944 10.24633 0.00059 -0.002483 -0.00059 -In 1.45944 10.24633 7.31494 -0.002483 -0.00059 0.00059 -In 1.45944 7.31494 10.24633 -0.002483 0.00059 -0.00059 -In 4.39042 4.39042 4.39042 -0.001549 -0.001549 -0.001549 -In 16.10658 13.18319 7.31331 0.00134 0.001579 -0.001352 -In 13.18319 16.10658 7.31331 0.001579 0.00134 -0.001352 -In 16.10658 7.31331 13.18319 0.00134 -0.001352 0.001579 -In 13.18319 7.31331 16.10658 0.001579 -0.001352 0.00134 -In 7.31331 16.10658 13.18319 -0.001352 0.00134 0.001579 -In 7.31331 13.18319 16.10658 -0.001352 0.001579 0.00134 -In 16.10658 10.24796 4.37809 0.00134 0.001352 -0.001579 -In 16.10658 4.37809 10.24796 0.00134 -0.001579 0.001352 -In 10.24796 16.10658 4.37809 0.001352 0.00134 -0.001579 -In 10.24796 4.37809 16.10658 0.001352 -0.001579 0.00134 -In 4.37809 16.10658 10.24796 -0.001579 0.00134 0.001352 -In 4.37809 10.24796 16.10658 -0.001579 0.001352 0.00134 -In 13.18319 10.24796 1.45469 0.001579 0.001352 -0.00134 -In 10.24796 13.18319 1.45469 0.001352 0.001579 -0.00134 -In 13.18319 1.45469 10.24796 0.001579 -0.00134 0.001352 -In 10.24796 1.45469 13.18319 0.001352 -0.00134 0.001579 -In 1.45469 13.18319 10.24796 -0.00134 0.001579 0.001352 -In 1.45469 10.24796 13.18319 -0.00134 0.001352 0.001579 -In 7.31331 4.37809 1.45469 -0.001352 -0.001579 -0.00134 -In 7.31331 1.45469 4.37809 -0.001352 -0.00134 -0.001579 -In 4.37809 7.31331 1.45469 -0.001579 -0.001352 -0.00134 -In 4.37809 1.45469 7.31331 -0.001579 -0.00134 -0.001352 -In 1.45469 7.31331 4.37809 -0.00134 -0.001352 -0.001579 -In 1.45469 4.37809 7.31331 -0.00134 -0.001579 -0.001352 -In 16.10099 13.17342 13.17342 0.000756 0.00026 0.00026 -In 13.17342 16.10099 13.17342 0.00026 0.000756 0.00026 -In 13.17342 13.17342 16.10099 0.00026 0.00026 0.000756 -In 16.10099 4.38785 4.38785 0.000756 -0.00026 -0.00026 -In 4.38785 16.10099 4.38785 -0.00026 0.000756 -0.00026 -In 4.38785 4.38785 16.10099 -0.00026 -0.00026 0.000756 -In 13.17342 4.38785 1.46028 0.00026 -0.00026 -0.000756 -In 13.17342 1.46028 4.38785 0.00026 -0.000756 -0.00026 -In 4.38785 13.17342 1.46028 -0.00026 0.00026 -0.000756 -In 1.46028 13.17342 4.38785 -0.000756 0.00026 -0.00026 -In 4.38785 1.46028 13.17342 -0.00026 -0.000756 0.00026 -In 1.46028 4.38785 13.17342 -0.000756 -0.00026 0.00026 -In 16.10229 16.10229 10.24617 0.000251 0.000251 0.000808 -In 16.10229 10.24617 16.10229 0.000251 0.000808 0.000251 -In 10.24617 16.10229 16.10229 0.000808 0.000251 0.000251 -In 16.10229 7.31511 1.45898 0.000251 -0.000808 -0.000251 -In 16.10229 1.45898 7.31511 0.000251 -0.000251 -0.000808 -In 7.31511 16.10229 1.45898 -0.000808 0.000251 -0.000251 -In 1.45898 16.10229 7.31511 -0.000251 0.000251 -0.000808 -In 7.31511 1.45898 16.10229 -0.000808 -0.000251 0.000251 -In 1.45898 7.31511 16.10229 -0.000251 -0.000808 0.000251 -In 10.24617 1.45898 1.45898 0.000808 -0.000251 -0.000251 -In 1.45898 10.24617 1.45898 -0.000251 0.000808 -0.000251 -In 1.45898 1.45898 10.24617 -0.000251 -0.000251 0.000808 -In 16.09835 16.09835 4.38729 0.000678 0.000678 -0.001305 -In 16.09835 4.38729 16.09835 0.000678 -0.001305 0.000678 -In 16.09835 13.17398 1.46293 0.000678 0.001305 -0.000678 -In 13.17398 16.09835 1.46293 0.001305 0.000678 -0.000678 -In 4.38729 16.09835 16.09835 -0.001305 0.000678 0.000678 -In 16.09835 1.46293 13.17398 0.000678 -0.000678 0.001305 -In 13.17398 1.46293 16.09835 0.001305 -0.000678 0.000678 -In 1.46293 16.09835 13.17398 -0.000678 0.000678 0.001305 -In 1.46293 13.17398 16.09835 -0.000678 0.001305 0.000678 -In 4.38729 1.46293 1.46293 -0.001305 -0.000678 -0.000678 -In 1.46293 4.38729 1.46293 -0.000678 -0.001305 -0.000678 -In 1.46293 1.46293 4.38729 -0.000678 -0.000678 -0.001305 -In 16.09877 16.09877 16.09877 4.3e-5 4.3e-5 4.3e-5 -In 16.09877 1.46251 1.46251 4.3e-5 -4.3e-5 -4.3e-5 -In 1.46251 16.09877 1.46251 -4.3e-5 4.3e-5 -4.3e-5 -In 1.46251 1.46251 16.09877 -4.3e-5 -4.3e-5 4.3e-5 -P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -P 11.79746 8.78064 8.78064 -0.000332 -0.0 -0.0 -P 8.78064 11.79746 8.78064 -0.0 -0.000332 -0.0 -P 8.78064 8.78064 11.79746 -0.0 -0.0 -0.000332 -P 8.78064 8.78064 5.76381 -0.0 -0.0 0.000332 -P 8.78064 5.76381 8.78064 -0.0 0.000332 -0.0 -P 5.76381 8.78064 8.78064 0.000332 -0.0 -0.0 -P 11.74595 11.74595 11.74595 -0.003091 -0.003091 -0.003091 -P 11.70892 11.70892 5.85236 -0.000861 -0.000861 0.000861 -P 11.70892 5.85236 11.70892 -0.000861 0.000861 -0.000861 -P 5.85236 11.70892 11.70892 0.000861 -0.000861 -0.000861 -P 11.74595 5.81533 5.81533 -0.003091 0.003091 0.003091 -P 5.81533 11.74595 5.81533 0.003091 -0.003091 0.003091 -P 5.81533 5.81533 11.74595 0.003091 0.003091 -0.003091 -P 5.85236 5.85236 5.85236 0.000861 0.000861 0.000861 -P 14.65279 11.72304 8.78226 0.000842 -0.00121 -0.000547 -P 14.65279 8.78226 11.72304 0.000842 -0.000547 -0.00121 -P 11.72304 14.65279 8.78226 -0.00121 0.000842 -0.000547 -P 11.72304 8.78226 14.65279 -0.00121 -0.000547 0.000842 -P 8.78226 14.65279 11.72304 -0.000547 0.000842 -0.00121 -P 8.78226 11.72304 14.65279 -0.000547 -0.00121 0.000842 -P 14.65279 8.77901 5.83823 0.000842 0.000547 0.00121 -P 14.65279 5.83823 8.77901 0.000842 0.00121 0.000547 -P 8.77901 14.65279 5.83823 0.000547 0.000842 0.00121 -P 5.83823 14.65279 8.77901 0.00121 0.000842 0.000547 -P 8.77901 5.83823 14.65279 0.000547 0.00121 0.000842 -P 5.83823 8.77901 14.65279 0.00121 0.000547 0.000842 -P 11.72304 8.77901 2.90848 -0.00121 0.000547 -0.000842 -P 8.77901 11.72304 2.90848 0.000547 -0.00121 -0.000842 -P 11.72304 2.90848 8.77901 -0.00121 -0.000842 0.000547 -P 8.77901 2.90848 11.72304 0.000547 -0.000842 -0.00121 -P 2.90848 11.72304 8.77901 -0.000842 -0.00121 0.000547 -P 2.90848 8.77901 11.72304 -0.000842 0.000547 -0.00121 -P 8.78226 5.83823 2.90848 -0.000547 0.00121 -0.000842 -P 8.78226 2.90848 5.83823 -0.000547 -0.000842 0.00121 -P 5.83823 8.78226 2.90848 0.00121 -0.000547 -0.000842 -P 5.83823 2.90848 8.78226 0.00121 -0.000842 -0.000547 -P 2.90848 8.78226 5.83823 -0.000842 -0.000547 0.00121 -P 2.90848 5.83823 8.78226 -0.000842 0.00121 -0.000547 -P 14.6426 14.6426 11.71326 -0.000443 -0.000443 -0.001012 -P 14.6426 11.71326 14.6426 -0.000443 -0.001012 -0.000443 -P 11.71326 14.6426 14.6426 -0.001012 -0.000443 -0.000443 -P -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 -P 14.63625 14.63625 5.84955 0.0001 0.0001 0.000665 -P 14.63625 5.84955 14.63625 0.0001 0.000665 0.0001 -P 8.78064 -0.0 8.78064 -0.0 -0.0 -0.0 -P 8.78064 8.78064 -0.0 -0.0 -0.0 -0.0 -P 5.84955 14.63625 14.63625 0.000665 0.0001 0.0001 -P 14.63625 11.71172 2.92503 0.0001 -0.000665 -0.0001 -P 11.71172 14.63625 2.92503 -0.000665 0.0001 -0.0001 -P 14.63625 2.92503 11.71172 0.0001 -0.0001 -0.000665 -P 11.71172 2.92503 14.63625 -0.000665 -0.0001 0.0001 -P 2.92503 14.63625 11.71172 -0.0001 0.0001 -0.000665 -P 14.6426 5.84802 2.91867 -0.000443 0.001012 0.000443 -P 2.92503 11.71172 14.63625 -0.0001 -0.000665 0.0001 -P 14.6426 2.91867 5.84802 -0.000443 0.000443 0.001012 -P 5.84802 14.6426 2.91867 0.001012 -0.000443 0.000443 -P 2.91867 14.6426 5.84802 0.000443 -0.000443 0.001012 -P 5.84802 2.91867 14.6426 0.001012 0.000443 -0.000443 -P 2.91867 5.84802 14.6426 0.000443 0.001012 -0.000443 -P 11.71326 2.91867 2.91867 -0.001012 0.000443 0.000443 -P 2.91867 11.71326 2.91867 0.000443 -0.001012 0.000443 -P 2.91867 2.91867 11.71326 0.000443 0.000443 -0.001012 -P 5.84955 2.92503 2.92503 0.000665 -0.0001 -0.0001 -P 2.92503 5.84955 2.92503 -0.0001 0.000665 -0.0001 -P 2.92503 2.92503 5.84955 -0.0001 -0.0001 0.000665 -P 0.00095 11.71052 11.71052 -0.000524 0.00032 0.00032 -P 11.71052 0.00095 11.71052 0.00032 -0.000524 0.00032 -P 11.71052 11.71052 0.00095 0.00032 0.00032 -0.000524 -P 17.56033 11.71052 5.85075 0.000524 0.00032 -0.00032 -P 17.56033 5.85075 11.71052 0.000524 -0.00032 0.00032 -P 11.71052 17.56033 5.85075 0.00032 0.000524 -0.00032 -P 11.71052 5.85075 17.56033 0.00032 -0.00032 0.000524 -P 5.85075 17.56033 11.71052 -0.00032 0.000524 0.00032 -P 0.00095 5.85075 5.85075 -0.000524 -0.00032 -0.00032 -P 5.85075 11.71052 17.56033 -0.00032 0.00032 0.000524 -P 5.85075 0.00095 5.85075 -0.00032 -0.000524 -0.00032 -P 5.85075 5.85075 0.00095 -0.00032 -0.00032 -0.000524 -P -0.0 14.64385 8.78064 -0.0 0.000636 -0.0 -P 14.64385 -0.0 8.78064 0.000636 -0.0 -0.0 -P -0.0 8.78064 14.64385 -0.0 -0.0 0.000636 -P 14.64385 8.78064 -0.0 0.000636 -0.0 -0.0 -P 8.78064 -0.0 14.64385 -0.0 -0.0 0.000636 -P 8.78064 14.64385 -0.0 -0.0 0.000636 -0.0 -P -0.0 8.78064 2.91743 -0.0 -0.0 -0.000636 -P -0.0 2.91743 8.78064 -0.0 -0.000636 -0.0 -P 8.78064 -0.0 2.91743 -0.0 -0.0 -0.000636 -P 2.91743 -0.0 8.78064 -0.000636 -0.0 -0.0 -P 8.78064 2.91743 -0.0 -0.0 -0.000636 -0.0 -P 2.91743 8.78064 -0.0 -0.000636 -0.0 -0.0 -P 0.00042 14.63671 14.63671 -0.000825 -0.001679 -0.001679 -P 14.63671 0.00042 14.63671 -0.001679 -0.000825 -0.001679 -P 14.63671 14.63671 0.00042 -0.001679 -0.001679 -0.000825 -P 17.56085 14.63671 2.92456 0.000825 -0.001679 0.001679 -P 14.63671 17.56085 2.92456 -0.001679 0.000825 0.001679 -P 17.56085 2.92456 14.63671 0.000825 0.001679 -0.001679 -P 14.63671 2.92456 17.56085 -0.001679 0.001679 0.000825 -P 2.92456 17.56085 14.63671 0.001679 0.000825 -0.001679 -P 2.92456 14.63671 17.56085 0.001679 -0.001679 0.000825 -P 0.00042 2.92456 2.92456 -0.000825 0.001679 0.001679 -P 2.92456 0.00042 2.92456 0.001679 -0.000825 0.001679 -P 2.92456 2.92456 0.00042 0.001679 0.001679 -0.000825 -P -0.0 -0.0 11.71273 -0.0 -0.0 -0.001101 -P -0.0 11.71273 -0.0 -0.0 -0.001101 -0.0 -P 11.71273 -0.0 -0.0 -0.001101 -0.0 -0.0 -P -0.0 -0.0 5.84855 -0.0 -0.0 0.001101 -P -0.0 5.84855 -0.0 -0.0 0.001101 -0.0 -P 5.84855 -0.0 -0.0 0.001101 -0.0 -0.0 -P -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.8928784 stress="-6.43521 0.0 0.0 0.0 -6.43521 0.0 0.0 0.0 -6.43521" pbc="T T T" -In 10.30129 10.30129 10.30129 -0.021255 -0.021255 -0.021255 -In 10.30129 7.25999 7.25999 -0.021255 0.021255 0.021255 -In 7.25999 10.30129 7.25999 0.021255 -0.021255 0.021255 -In 7.25999 7.25999 10.30129 0.021255 0.021255 -0.021255 -In 13.2088 10.2588 7.30248 0.008012 0.002806 -0.002806 -In 13.2088 7.30248 10.2588 0.008012 -0.002806 0.002806 -In 10.2588 13.2088 7.30248 0.002806 0.008012 -0.002806 -In 10.2588 7.30248 13.2088 0.002806 -0.002806 0.008012 -In 7.30248 13.2088 10.2588 -0.002806 0.008012 0.002806 -In 7.30248 10.2588 13.2088 -0.002806 0.002806 0.008012 -In 10.2588 10.2588 4.35248 0.002806 0.002806 -0.008012 -In 10.2588 4.35248 10.2588 0.002806 -0.008012 0.002806 -In 4.35248 10.2588 10.2588 -0.008012 0.002806 0.002806 -In 7.30248 7.30248 4.35248 -0.002806 -0.002806 -0.008012 -In 7.30248 4.35248 7.30248 -0.002806 -0.008012 -0.002806 -In 4.35248 7.30248 7.30248 -0.008012 -0.002806 -0.002806 -In 13.19463 13.19463 10.23796 -0.007113 -0.007113 0.000813 -In 13.19463 10.23796 13.19463 -0.007113 0.000813 -0.007113 -In 10.23796 13.19463 13.19463 0.000813 -0.007113 -0.007113 -In 13.19463 7.32332 4.36665 -0.007113 -0.000813 0.007113 -In 13.19463 4.36665 7.32332 -0.007113 0.007113 -0.000813 -In 7.32332 13.19463 4.36665 -0.000813 -0.007113 0.007113 -In 4.36665 13.19463 7.32332 0.007113 -0.007113 -0.000813 -In 7.32332 4.36665 13.19463 -0.000813 0.007113 -0.007113 -In 4.36665 7.32332 13.19463 0.007113 -0.000813 -0.007113 -In 10.23796 4.36665 4.36665 0.000813 0.007113 0.007113 -In 4.36665 10.23796 4.36665 0.007113 0.000813 0.007113 -In 4.36665 4.36665 10.23796 0.007113 0.007113 0.000813 -In 16.10074 10.24585 10.24585 0.003171 -2.5e-5 -2.5e-5 -In 10.24585 16.10074 10.24585 -2.5e-5 0.003171 -2.5e-5 -In 10.24585 10.24585 16.10074 -2.5e-5 -2.5e-5 0.003171 -In 16.10074 7.31543 7.31543 0.003171 2.5e-5 2.5e-5 -In 13.17094 13.17094 4.39033 0.000312 0.000312 -0.000312 -In 13.17094 4.39033 13.17094 0.000312 -0.000312 0.000312 -In 7.31543 16.10074 7.31543 2.5e-5 0.003171 2.5e-5 -In 7.31543 7.31543 16.10074 2.5e-5 2.5e-5 0.003171 -In 4.39033 13.17094 13.17094 -0.000312 0.000312 0.000312 -In 10.24585 7.31543 1.46054 -2.5e-5 2.5e-5 -0.003171 -In 7.31543 10.24585 1.46054 2.5e-5 -2.5e-5 -0.003171 -In 10.24585 1.46054 7.31543 -2.5e-5 -0.003171 2.5e-5 -In 7.31543 1.46054 10.24585 2.5e-5 -0.003171 -2.5e-5 -In 1.46054 10.24585 7.31543 -0.003171 -2.5e-5 2.5e-5 -In 1.46054 7.31543 10.24585 -0.003171 2.5e-5 -2.5e-5 -In 4.39033 4.39033 4.39033 -0.000312 -0.000312 -0.000312 -In 16.10582 13.18211 7.31327 0.001176 0.000217 -0.001136 -In 13.18211 16.10582 7.31327 0.000217 0.001176 -0.001136 -In 16.10582 7.31327 13.18211 0.001176 -0.001136 0.000217 -In 13.18211 7.31327 16.10582 0.000217 -0.001136 0.001176 -In 7.31327 16.10582 13.18211 -0.001136 0.001176 0.000217 -In 7.31327 13.18211 16.10582 -0.001136 0.000217 0.001176 -In 16.10582 10.248 4.37916 0.001176 0.001136 -0.000217 -In 16.10582 4.37916 10.248 0.001176 -0.000217 0.001136 -In 10.248 16.10582 4.37916 0.001136 0.001176 -0.000217 -In 10.248 4.37916 16.10582 0.001136 -0.000217 0.001176 -In 4.37916 16.10582 10.248 -0.000217 0.001176 0.001136 -In 4.37916 10.248 16.10582 -0.000217 0.001136 0.001176 -In 13.18211 10.248 1.45545 0.000217 0.001136 -0.001176 -In 10.248 13.18211 1.45545 0.001136 0.000217 -0.001176 -In 13.18211 1.45545 10.248 0.000217 -0.001176 0.001136 -In 10.248 1.45545 13.18211 0.001136 -0.001176 0.000217 -In 1.45545 13.18211 10.248 -0.001176 0.000217 0.001136 -In 1.45545 10.248 13.18211 -0.001176 0.001136 0.000217 -In 7.31327 4.37916 1.45545 -0.001136 -0.000217 -0.001176 -In 7.31327 1.45545 4.37916 -0.001136 -0.001176 -0.000217 -In 4.37916 7.31327 1.45545 -0.000217 -0.001136 -0.001176 -In 4.37916 1.45545 7.31327 -0.000217 -0.001176 -0.001136 -In 1.45545 7.31327 4.37916 -0.001176 -0.001136 -0.000217 -In 1.45545 4.37916 7.31327 -0.001176 -0.000217 -0.001136 -In 16.10279 13.17374 13.17374 -0.002136 -0.000705 -0.000705 -In 13.17374 16.10279 13.17374 -0.000705 -0.002136 -0.000705 -In 13.17374 13.17374 16.10279 -0.000705 -0.000705 -0.002136 -In 16.10279 4.38754 4.38754 -0.002136 0.000705 0.000705 -In 4.38754 16.10279 4.38754 0.000705 -0.002136 0.000705 -In 4.38754 4.38754 16.10279 0.000705 0.000705 -0.002136 -In 13.17374 4.38754 1.45848 -0.000705 0.000705 0.002136 -In 13.17374 1.45848 4.38754 -0.000705 0.002136 0.000705 -In 4.38754 13.17374 1.45848 0.000705 -0.000705 0.002136 -In 1.45848 13.17374 4.38754 0.002136 -0.000705 0.000705 -In 4.38754 1.45848 13.17374 0.000705 0.002136 -0.000705 -In 1.45848 4.38754 13.17374 0.002136 0.000705 -0.000705 -In 16.10399 16.10399 10.2447 -0.002739 -0.002739 0.003896 -In 16.10399 10.2447 16.10399 -0.002739 0.003896 -0.002739 -In 10.2447 16.10399 16.10399 0.003896 -0.002739 -0.002739 -In 16.10399 7.31658 1.45728 -0.002739 -0.003896 0.002739 -In 16.10399 1.45728 7.31658 -0.002739 0.002739 -0.003896 -In 7.31658 16.10399 1.45728 -0.003896 -0.002739 0.002739 -In 1.45728 16.10399 7.31658 0.002739 -0.002739 -0.003896 -In 7.31658 1.45728 16.10399 -0.003896 0.002739 -0.002739 -In 1.45728 7.31658 16.10399 0.002739 -0.003896 -0.002739 -In 10.2447 1.45728 1.45728 0.003896 0.002739 0.002739 -In 1.45728 10.2447 1.45728 0.002739 0.003896 0.002739 -In 1.45728 1.45728 10.2447 0.002739 0.002739 0.003896 -In 16.09818 16.09818 4.38716 5.7e-5 5.7e-5 0.001015 -In 16.09818 4.38716 16.09818 5.7e-5 0.001015 5.7e-5 -In 16.09818 13.17412 1.46309 5.7e-5 -0.001015 -5.7e-5 -In 13.17412 16.09818 1.46309 -0.001015 5.7e-5 -5.7e-5 -In 4.38716 16.09818 16.09818 0.001015 5.7e-5 5.7e-5 -In 16.09818 1.46309 13.17412 5.7e-5 -5.7e-5 -0.001015 -In 13.17412 1.46309 16.09818 -0.001015 -5.7e-5 5.7e-5 -In 1.46309 16.09818 13.17412 -5.7e-5 5.7e-5 -0.001015 -In 1.46309 13.17412 16.09818 -5.7e-5 -0.001015 5.7e-5 -In 4.38716 1.46309 1.46309 0.001015 -5.7e-5 -5.7e-5 -In 1.46309 4.38716 1.46309 -5.7e-5 0.001015 -5.7e-5 -In 1.46309 1.46309 4.38716 -5.7e-5 -5.7e-5 0.001015 -In 16.09877 16.09877 16.09877 0.000398 0.000398 0.000398 -In 16.09877 1.46251 1.46251 0.000398 -0.000398 -0.000398 -In 1.46251 16.09877 1.46251 -0.000398 0.000398 -0.000398 -In 1.46251 1.46251 16.09877 -0.000398 -0.000398 0.000398 -P 8.78064 8.78064 8.78064 0.0 0.0 0.0 -P 11.78831 8.78064 8.78064 0.009646 0.0 0.0 -P 8.78064 11.78831 8.78064 0.0 0.009646 0.0 -P 8.78064 8.78064 11.78831 0.0 0.0 0.009646 -P 8.78064 8.78064 5.77296 0.0 0.0 -0.009646 -P 8.78064 5.77296 8.78064 0.0 -0.009646 0.0 -P 5.77296 8.78064 8.78064 -0.009646 0.0 0.0 -P 11.75411 11.75411 11.75411 -0.019326 -0.019326 -0.019326 -P 11.70883 11.70883 5.85245 -0.000834 -0.000834 0.000834 -P 11.70883 5.85245 11.70883 -0.000834 0.000834 -0.000834 -P 5.85245 11.70883 11.70883 0.000834 -0.000834 -0.000834 -P 11.75411 5.80716 5.80716 -0.019326 0.019326 0.019326 -P 5.80716 11.75411 5.80716 0.019326 -0.019326 0.019326 -P 5.80716 5.80716 11.75411 0.019326 0.019326 -0.019326 -P 5.85245 5.85245 5.85245 0.000834 0.000834 0.000834 -P 14.65104 11.72196 8.78172 0.002604 0.000718 0.001624 -P 14.65104 8.78172 11.72196 0.002604 0.001624 0.000718 -P 11.72196 14.65104 8.78172 0.000718 0.002604 0.001624 -P 11.72196 8.78172 14.65104 0.000718 0.001624 0.002604 -P 8.78172 14.65104 11.72196 0.001624 0.002604 0.000718 -P 8.78172 11.72196 14.65104 0.001624 0.000718 0.002604 -P 14.65104 8.77956 5.83931 0.002604 -0.001624 -0.000718 -P 14.65104 5.83931 8.77956 0.002604 -0.000718 -0.001624 -P 8.77956 14.65104 5.83931 -0.001624 0.002604 -0.000718 -P 5.83931 14.65104 8.77956 -0.000718 0.002604 -0.001624 -P 8.77956 5.83931 14.65104 -0.001624 -0.000718 0.002604 -P 5.83931 8.77956 14.65104 -0.000718 -0.001624 0.002604 -P 11.72196 8.77956 2.91023 0.000718 -0.001624 -0.002604 -P 8.77956 11.72196 2.91023 -0.001624 0.000718 -0.002604 -P 11.72196 2.91023 8.77956 0.000718 -0.002604 -0.001624 -P 8.77956 2.91023 11.72196 -0.001624 -0.002604 0.000718 -P 2.91023 11.72196 8.77956 -0.002604 0.000718 -0.001624 -P 2.91023 8.77956 11.72196 -0.002604 -0.001624 0.000718 -P 8.78172 5.83931 2.91023 0.001624 -0.000718 -0.002604 -P 8.78172 2.91023 5.83931 0.001624 -0.002604 -0.000718 -P 5.83931 8.78172 2.91023 -0.000718 0.001624 -0.002604 -P 5.83931 2.91023 8.78172 -0.000718 -0.002604 0.001624 -P 2.91023 8.78172 5.83931 -0.002604 0.001624 -0.000718 -P 2.91023 5.83931 8.78172 -0.002604 -0.000718 0.001624 -P 14.64609 14.64609 11.71481 -0.004173 -0.004173 -0.001514 -P 14.64609 11.71481 14.64609 -0.004173 -0.001514 -0.004173 -P 11.71481 14.64609 14.64609 -0.001514 -0.004173 -0.004173 -P -0.0 8.78064 8.78064 0.0 0.0 0.0 -P 14.63618 14.63618 5.84969 0.000106 0.000106 0.000418 -P 14.63618 5.84969 14.63618 0.000106 0.000418 0.000106 -P 8.78064 -0.0 8.78064 0.0 0.0 0.0 -P 8.78064 8.78064 0.0 0.0 0.0 0.0 -P 5.84969 14.63618 14.63618 0.000418 0.000106 0.000106 -P 14.63618 11.71158 2.92509 0.000106 -0.000418 -0.000106 -P 11.71158 14.63618 2.92509 -0.000418 0.000106 -0.000106 -P 14.63618 2.92509 11.71158 0.000106 -0.000106 -0.000418 -P 11.71158 2.92509 14.63618 -0.000418 -0.000106 0.000106 -P 2.92509 14.63618 11.71158 -0.000106 0.000106 -0.000418 -P 14.64609 5.84647 2.91519 -0.004173 0.001514 0.004173 -P 2.92509 11.71158 14.63618 -0.000106 -0.000418 0.000106 -P 14.64609 2.91519 5.84647 -0.004173 0.004173 0.001514 -P 5.84647 14.64609 2.91519 0.001514 -0.004173 0.004173 -P 2.91519 14.64609 5.84647 0.004173 -0.004173 0.001514 -P 5.84647 2.91519 14.64609 0.001514 0.004173 -0.004173 -P 2.91519 5.84647 14.64609 0.004173 0.001514 -0.004173 -P 11.71481 2.91519 2.91519 -0.001514 0.004173 0.004173 -P 2.91519 11.71481 2.91519 0.004173 -0.001514 0.004173 -P 2.91519 2.91519 11.71481 0.004173 0.004173 -0.001514 -P 5.84969 2.92509 2.92509 0.000418 -0.000106 -0.000106 -P 2.92509 5.84969 2.92509 -0.000106 0.000418 -0.000106 -P 2.92509 2.92509 5.84969 -0.000106 -0.000106 0.000418 -P 0.00056 11.70991 11.70991 -3.3e-5 0.000984 0.000984 -P 11.70991 0.00056 11.70991 0.000984 -3.3e-5 0.000984 -P 11.70991 11.70991 0.00056 0.000984 0.000984 -3.3e-5 -P 17.56071 11.70991 5.85137 3.3e-5 0.000984 -0.000984 -P 17.56071 5.85137 11.70991 3.3e-5 -0.000984 0.000984 -P 11.70991 17.56071 5.85137 0.000984 3.3e-5 -0.000984 -P 11.70991 5.85137 17.56071 0.000984 -0.000984 3.3e-5 -P 5.85137 17.56071 11.70991 -0.000984 3.3e-5 0.000984 -P 0.00056 5.85137 5.85137 -3.3e-5 -0.000984 -0.000984 -P 5.85137 11.70991 17.56071 -0.000984 0.000984 3.3e-5 -P 5.85137 0.00056 5.85137 -0.000984 -3.3e-5 -0.000984 -P 5.85137 5.85137 0.00056 -0.000984 -0.000984 -3.3e-5 -P -0.0 14.64258 8.78064 0.0 0.002501 0.0 -P 14.64258 -0.0 8.78064 0.002501 0.0 0.0 -P -0.0 8.78064 14.64258 0.0 0.0 0.002501 -P 14.64258 8.78064 0.0 0.002501 0.0 0.0 -P 8.78064 -0.0 14.64258 0.0 0.0 0.002501 -P 8.78064 14.64258 0.0 0.0 0.002501 0.0 -P -0.0 8.78064 2.91869 0.0 0.0 -0.002501 -P -0.0 2.91869 8.78064 0.0 -0.002501 0.0 -P 8.78064 -0.0 2.91869 0.0 0.0 -0.002501 -P 2.91869 -0.0 8.78064 -0.002501 0.0 0.0 -P 8.78064 2.91869 0.0 0.0 -0.002501 0.0 -P 2.91869 8.78064 0.0 -0.002501 0.0 0.0 -P 0.00098 14.63706 14.63706 -0.000688 -0.000825 -0.000825 -P 14.63706 0.00098 14.63706 -0.000825 -0.000688 -0.000825 -P 14.63706 14.63706 0.00098 -0.000825 -0.000825 -0.000688 -P 17.56029 14.63706 2.92422 0.000688 -0.000825 0.000825 -P 14.63706 17.56029 2.92422 -0.000825 0.000688 0.000825 -P 17.56029 2.92422 14.63706 0.000688 0.000825 -0.000825 -P 14.63706 2.92422 17.56029 -0.000825 0.000825 0.000688 -P 2.92422 17.56029 14.63706 0.000825 0.000688 -0.000825 -P 2.92422 14.63706 17.56029 0.000825 -0.000825 0.000688 -P 0.00098 2.92422 2.92422 -0.000688 0.000825 0.000825 -P 2.92422 0.00098 2.92422 0.000825 -0.000688 0.000825 -P 2.92422 2.92422 0.00098 0.000825 0.000825 -0.000688 -P -0.0 -0.0 11.71317 0.0 0.0 -0.001174 -P -0.0 11.71317 0.0 0.0 -0.001174 0.0 -P 11.71317 -0.0 0.0 -0.001174 0.0 0.0 -P -0.0 -0.0 5.84811 0.0 0.0 0.001174 -P -0.0 5.84811 0.0 0.0 0.001174 0.0 -P 5.84811 -0.0 0.0 0.001174 0.0 0.0 -P -0.0 -0.0 0.0 0.0 0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89346685 stress="-6.41768 0.0 0.0 0.0 -6.41768 -0.0 0.0 -0.0 -6.41768" pbc="T T T" -In 10.29824 10.29824 10.29824 0.008838 0.008838 0.008838 -In 10.29824 7.26303 7.26303 0.008838 -0.008838 -0.008838 -In 7.26303 10.29824 7.26303 -0.008838 0.008838 -0.008838 -In 7.26303 7.26303 10.29824 -0.008838 -0.008838 0.008838 -In 13.20981 10.25926 7.30201 -0.000207 -0.002256 0.002256 -In 13.20981 7.30201 10.25926 -0.000207 0.002256 -0.002256 -In 10.25926 13.20981 7.30201 -0.002256 -0.000207 0.002256 -In 10.25926 7.30201 13.20981 -0.002256 0.002256 -0.000207 -In 7.30201 13.20981 10.25926 0.002256 -0.000207 -0.002256 -In 7.30201 10.25926 13.20981 0.002256 -0.002256 -0.000207 -In 10.25926 10.25926 4.35147 -0.002256 -0.002256 0.000207 -In 10.25926 4.35147 10.25926 -0.002256 0.000207 -0.002256 -In 4.35147 10.25926 10.25926 0.000207 -0.002256 -0.002256 -In 7.30201 7.30201 4.35147 0.002256 0.002256 0.000207 -In 7.30201 4.35147 7.30201 0.002256 0.000207 0.002256 -In 4.35147 7.30201 7.30201 0.000207 0.002256 0.002256 -In 13.19412 13.19412 10.23778 -0.008003 -0.008003 0.005625 -In 13.19412 10.23778 13.19412 -0.008003 0.005625 -0.008003 -In 10.23778 13.19412 13.19412 0.005625 -0.008003 -0.008003 -In 13.19412 7.32349 4.36715 -0.008003 -0.005625 0.008003 -In 13.19412 4.36715 7.32349 -0.008003 0.008003 -0.005625 -In 7.32349 13.19412 4.36715 -0.005625 -0.008003 0.008003 -In 4.36715 13.19412 7.32349 0.008003 -0.008003 -0.005625 -In 7.32349 4.36715 13.19412 -0.005625 0.008003 -0.008003 -In 4.36715 7.32349 13.19412 0.008003 -0.005625 -0.008003 -In 10.23778 4.36715 4.36715 0.005625 0.008003 0.008003 -In 4.36715 10.23778 4.36715 0.008003 0.005625 0.008003 -In 4.36715 4.36715 10.23778 0.008003 0.008003 0.005625 -In 16.10106 10.24577 10.24577 0.00148 0.001567 0.001567 -In 10.24577 16.10106 10.24577 0.001567 0.00148 0.001567 -In 10.24577 10.24577 16.10106 0.001567 0.001567 0.00148 -In 16.10106 7.3155 7.3155 0.00148 -0.001567 -0.001567 -In 13.17109 13.17109 4.39018 -0.002306 -0.002306 0.002306 -In 13.17109 4.39018 13.17109 -0.002306 0.002306 -0.002306 -In 7.3155 16.10106 7.3155 -0.001567 0.00148 -0.001567 -In 7.3155 7.3155 16.10106 -0.001567 -0.001567 0.00148 -In 4.39018 13.17109 13.17109 0.002306 -0.002306 -0.002306 -In 10.24577 7.3155 1.46022 0.001567 -0.001567 -0.00148 -In 7.3155 10.24577 1.46022 -0.001567 0.001567 -0.00148 -In 10.24577 1.46022 7.3155 0.001567 -0.00148 -0.001567 -In 7.3155 1.46022 10.24577 -0.001567 -0.00148 0.001567 -In 1.46022 10.24577 7.3155 -0.00148 0.001567 -0.001567 -In 1.46022 7.3155 10.24577 -0.00148 -0.001567 0.001567 -In 4.39018 4.39018 4.39018 0.002306 0.002306 0.002306 -In 16.10591 13.18202 7.31293 0.001383 0.002573 0.004023 -In 13.18202 16.10591 7.31293 0.002573 0.001383 0.004023 -In 16.10591 7.31293 13.18202 0.001383 0.004023 0.002573 -In 13.18202 7.31293 16.10591 0.002573 0.004023 0.001383 -In 7.31293 16.10591 13.18202 0.004023 0.001383 0.002573 -In 7.31293 13.18202 16.10591 0.004023 0.002573 0.001383 -In 16.10591 10.24834 4.37926 0.001383 -0.004023 -0.002573 -In 16.10591 4.37926 10.24834 0.001383 -0.002573 -0.004023 -In 10.24834 16.10591 4.37926 -0.004023 0.001383 -0.002573 -In 10.24834 4.37926 16.10591 -0.004023 -0.002573 0.001383 -In 4.37926 16.10591 10.24834 -0.002573 0.001383 -0.004023 -In 4.37926 10.24834 16.10591 -0.002573 -0.004023 0.001383 -In 13.18202 10.24834 1.45537 0.002573 -0.004023 -0.001383 -In 10.24834 13.18202 1.45537 -0.004023 0.002573 -0.001383 -In 13.18202 1.45537 10.24834 0.002573 -0.001383 -0.004023 -In 10.24834 1.45537 13.18202 -0.004023 -0.001383 0.002573 -In 1.45537 13.18202 10.24834 -0.001383 0.002573 -0.004023 -In 1.45537 10.24834 13.18202 -0.001383 -0.004023 0.002573 -In 7.31293 4.37926 1.45537 0.004023 -0.002573 -0.001383 -In 7.31293 1.45537 4.37926 0.004023 -0.001383 -0.002573 -In 4.37926 7.31293 1.45537 -0.002573 0.004023 -0.001383 -In 4.37926 1.45537 7.31293 -0.002573 -0.001383 0.004023 -In 1.45537 7.31293 4.37926 -0.001383 0.004023 -0.002573 -In 1.45537 4.37926 7.31293 -0.001383 -0.002573 0.004023 -In 16.10265 13.17358 13.17358 -0.002664 0.001357 0.001357 -In 13.17358 16.10265 13.17358 0.001357 -0.002664 0.001357 -In 13.17358 13.17358 16.10265 0.001357 0.001357 -0.002664 -In 16.10265 4.38769 4.38769 -0.002664 -0.001357 -0.001357 -In 4.38769 16.10265 4.38769 -0.001357 -0.002664 -0.001357 -In 4.38769 4.38769 16.10265 -0.001357 -0.001357 -0.002664 -In 13.17358 4.38769 1.45862 0.001357 -0.001357 0.002664 -In 13.17358 1.45862 4.38769 0.001357 0.002664 -0.001357 -In 4.38769 13.17358 1.45862 -0.001357 0.001357 0.002664 -In 1.45862 13.17358 4.38769 0.002664 0.001357 -0.001357 -In 4.38769 1.45862 13.17358 -0.001357 0.002664 0.001357 -In 1.45862 4.38769 13.17358 0.002664 -0.001357 0.001357 -In 16.10372 16.10372 10.24506 -0.001236 -0.001236 0.002226 -In 16.10372 10.24506 16.10372 -0.001236 0.002226 -0.001236 -In 10.24506 16.10372 16.10372 0.002226 -0.001236 -0.001236 -In 16.10372 7.31621 1.45756 -0.001236 -0.002226 0.001236 -In 16.10372 1.45756 7.31621 -0.001236 0.001236 -0.002226 -In 7.31621 16.10372 1.45756 -0.002226 -0.001236 0.001236 -In 1.45756 16.10372 7.31621 0.001236 -0.001236 -0.002226 -In 7.31621 1.45756 16.10372 -0.002226 0.001236 -0.001236 -In 1.45756 7.31621 16.10372 0.001236 -0.002226 -0.001236 -In 10.24506 1.45756 1.45756 0.002226 0.001236 0.001236 -In 1.45756 10.24506 1.45756 0.001236 0.002226 0.001236 -In 1.45756 1.45756 10.24506 0.001236 0.001236 0.002226 -In 16.09812 16.09812 4.38731 0.001504 0.001504 -0.000432 -In 16.09812 4.38731 16.09812 0.001504 -0.000432 0.001504 -In 16.09812 13.17397 1.46316 0.001504 0.000432 -0.001504 -In 13.17397 16.09812 1.46316 0.000432 0.001504 -0.001504 -In 4.38731 16.09812 16.09812 -0.000432 0.001504 0.001504 -In 16.09812 1.46316 13.17397 0.001504 -0.001504 0.000432 -In 13.17397 1.46316 16.09812 0.000432 -0.001504 0.001504 -In 1.46316 16.09812 13.17397 -0.001504 0.001504 0.000432 -In 1.46316 13.17397 16.09812 -0.001504 0.000432 0.001504 -In 4.38731 1.46316 1.46316 -0.000432 -0.001504 -0.001504 -In 1.46316 4.38731 1.46316 -0.001504 -0.000432 -0.001504 -In 1.46316 1.46316 4.38731 -0.001504 -0.001504 -0.000432 -In 16.09883 16.09883 16.09883 -0.000466 -0.000466 -0.000466 -In 16.09883 1.46244 1.46244 -0.000466 0.000466 0.000466 -In 1.46244 16.09883 1.46244 0.000466 -0.000466 0.000466 -In 1.46244 1.46244 16.09883 0.000466 0.000466 -0.000466 -P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -P 11.78801 8.78064 8.78064 0.031153 -0.0 -0.0 -P 8.78064 11.78801 8.78064 -0.0 0.031153 -0.0 -P 8.78064 8.78064 11.78801 -0.0 -0.0 0.031153 -P 8.78064 8.78064 5.77327 -0.0 -0.0 -0.031153 -P 8.78064 5.77327 8.78064 -0.0 -0.031153 -0.0 -P 5.77327 8.78064 8.78064 -0.031153 -0.0 -0.0 -P 11.7531 11.7531 11.7531 -0.028504 -0.028504 -0.028504 -P 11.70853 11.70853 5.85275 0.003967 0.003967 -0.003967 -P 11.70853 5.85275 11.70853 0.003967 -0.003967 0.003967 -P 5.85275 11.70853 11.70853 -0.003967 0.003967 0.003967 -P 11.7531 5.80818 5.80818 -0.028504 0.028504 0.028504 -P 5.80818 11.7531 5.80818 0.028504 -0.028504 0.028504 -P 5.80818 5.80818 11.7531 0.028504 0.028504 -0.028504 -P 5.85275 5.85275 5.85275 -0.003967 -0.003967 -0.003967 -P 14.65107 11.72196 8.78192 0.006145 0.001906 8.0e-6 -P 14.65107 8.78192 11.72196 0.006145 8.0e-6 0.001906 -P 11.72196 14.65107 8.78192 0.001906 0.006145 8.0e-6 -P 11.72196 8.78192 14.65107 0.001906 8.0e-6 0.006145 -P 8.78192 14.65107 11.72196 8.0e-6 0.006145 0.001906 -P 8.78192 11.72196 14.65107 8.0e-6 0.001906 0.006145 -P 14.65107 8.77935 5.83931 0.006145 -8.0e-6 -0.001906 -P 14.65107 5.83931 8.77935 0.006145 -0.001906 -8.0e-6 -P 8.77935 14.65107 5.83931 -8.0e-6 0.006145 -0.001906 -P 5.83931 14.65107 8.77935 -0.001906 0.006145 -8.0e-6 -P 8.77935 5.83931 14.65107 -8.0e-6 -0.001906 0.006145 -P 5.83931 8.77935 14.65107 -0.001906 -8.0e-6 0.006145 -P 11.72196 8.77935 2.91021 0.001906 -8.0e-6 -0.006145 -P 8.77935 11.72196 2.91021 -8.0e-6 0.001906 -0.006145 -P 11.72196 2.91021 8.77935 0.001906 -0.006145 -8.0e-6 -P 8.77935 2.91021 11.72196 -8.0e-6 -0.006145 0.001906 -P 2.91021 11.72196 8.77935 -0.006145 0.001906 -8.0e-6 -P 2.91021 8.77935 11.72196 -0.006145 -8.0e-6 0.001906 -P 8.78192 5.83931 2.91021 8.0e-6 -0.001906 -0.006145 -P 8.78192 2.91021 5.83931 8.0e-6 -0.006145 -0.001906 -P 5.83931 8.78192 2.91021 -0.001906 8.0e-6 -0.006145 -P 5.83931 2.91021 8.78192 -0.001906 -0.006145 8.0e-6 -P 2.91021 8.78192 5.83931 -0.006145 8.0e-6 -0.001906 -P 2.91021 5.83931 8.78192 -0.006145 -0.001906 8.0e-6 -P 14.64585 14.64585 11.71473 -0.005768 -0.005768 -0.002227 -P 14.64585 11.71473 14.64585 -0.005768 -0.002227 -0.005768 -P 11.71473 14.64585 14.64585 -0.002227 -0.005768 -0.005768 -P -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 -P 14.63625 14.63625 5.84977 -0.001061 -0.001061 -0.000576 -P 14.63625 5.84977 14.63625 -0.001061 -0.000576 -0.001061 -P 8.78064 -0.0 8.78064 -0.0 -0.0 -0.0 -P 8.78064 8.78064 0.0 -0.0 -0.0 -0.0 -P 5.84977 14.63625 14.63625 -0.000576 -0.001061 -0.001061 -P 14.63625 11.7115 2.92503 -0.001061 0.000576 0.001061 -P 11.7115 14.63625 2.92503 0.000576 -0.001061 0.001061 -P 14.63625 2.92503 11.7115 -0.001061 0.001061 0.000576 -P 11.7115 2.92503 14.63625 0.000576 0.001061 -0.001061 -P 2.92503 14.63625 11.7115 0.001061 -0.001061 0.000576 -P 14.64585 5.84655 2.91543 -0.005768 0.002227 0.005768 -P 2.92503 11.7115 14.63625 0.001061 0.000576 -0.001061 -P 14.64585 2.91543 5.84655 -0.005768 0.005768 0.002227 -P 5.84655 14.64585 2.91543 0.002227 -0.005768 0.005768 -P 2.91543 14.64585 5.84655 0.005768 -0.005768 0.002227 -P 5.84655 2.91543 14.64585 0.002227 0.005768 -0.005768 -P 2.91543 5.84655 14.64585 0.005768 0.002227 -0.005768 -P 11.71473 2.91543 2.91543 -0.002227 0.005768 0.005768 -P 2.91543 11.71473 2.91543 0.005768 -0.002227 0.005768 -P 2.91543 2.91543 11.71473 0.005768 0.005768 -0.002227 -P 5.84977 2.92503 2.92503 -0.000576 0.001061 0.001061 -P 2.92503 5.84977 2.92503 0.001061 -0.000576 0.001061 -P 2.92503 2.92503 5.84977 0.001061 0.001061 -0.000576 -P 0.00065 11.71007 11.71007 -0.001932 -0.000853 -0.000853 -P 11.71007 0.00065 11.71007 -0.000853 -0.001932 -0.000853 -P 11.71007 11.71007 0.00065 -0.000853 -0.000853 -0.001932 -P 17.56062 11.71007 5.85121 0.001932 -0.000853 0.000853 -P 17.56062 5.85121 11.71007 0.001932 0.000853 -0.000853 -P 11.71007 17.56062 5.85121 -0.000853 0.001932 0.000853 -P 11.71007 5.85121 17.56062 -0.000853 0.000853 0.001932 -P 5.85121 17.56062 11.71007 0.000853 0.001932 -0.000853 -P 0.00065 5.85121 5.85121 -0.001932 0.000853 0.000853 -P 5.85121 11.71007 17.56062 0.000853 -0.000853 0.001932 -P 5.85121 0.00065 5.85121 0.000853 -0.001932 0.000853 -P 5.85121 5.85121 0.00065 0.000853 0.000853 -0.001932 -P -0.0 14.64305 8.78064 -0.0 -0.00329 -0.0 -P 14.64305 -0.0 8.78064 -0.00329 -0.0 -0.0 -P -0.0 8.78064 14.64305 -0.0 -0.0 -0.00329 -P 14.64305 8.78064 0.0 -0.00329 -0.0 -0.0 -P 8.78064 -0.0 14.64305 -0.0 -0.0 -0.00329 -P 8.78064 14.64305 0.0 -0.0 -0.00329 -0.0 -P -0.0 8.78064 2.91822 -0.0 -0.0 0.00329 -P -0.0 2.91822 8.78064 -0.0 0.00329 -0.0 -P 8.78064 -0.0 2.91822 -0.0 -0.0 0.00329 -P 2.91822 -0.0 8.78064 0.00329 -0.0 -0.0 -P 8.78064 2.91822 0.0 -0.0 0.00329 -0.0 -P 2.91822 8.78064 0.0 0.00329 -0.0 -0.0 -P 0.0009 14.63702 14.63702 -0.000102 -0.001371 -0.001371 -P 14.63702 0.0009 14.63702 -0.001371 -0.000102 -0.001371 -P 14.63702 14.63702 0.0009 -0.001371 -0.001371 -0.000102 -P 17.56037 14.63702 2.92425 0.000102 -0.001371 0.001371 -P 14.63702 17.56037 2.92425 -0.001371 0.000102 0.001371 -P 17.56037 2.92425 14.63702 0.000102 0.001371 -0.001371 -P 14.63702 2.92425 17.56037 -0.001371 0.001371 0.000102 -P 2.92425 17.56037 14.63702 0.001371 0.000102 -0.001371 -P 2.92425 14.63702 17.56037 0.001371 -0.001371 0.000102 -P 0.0009 2.92425 2.92425 -0.000102 0.001371 0.001371 -P 2.92425 0.0009 2.92425 0.001371 -0.000102 0.001371 -P 2.92425 2.92425 0.0009 0.001371 0.001371 -0.000102 -P -0.0 -0.0 11.713 -0.0 -0.0 0.000465 -P -0.0 11.713 0.0 -0.0 0.000465 -0.0 -P 11.713 -0.0 0.0 0.000465 -0.0 -0.0 -P -0.0 -0.0 5.84827 -0.0 -0.0 -0.000465 -P -0.0 5.84827 0.0 -0.0 -0.000465 -0.0 -P 5.84827 -0.0 0.0 -0.000465 -0.0 -0.0 -P -0.0 -0.0 0.0 -0.0 -0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89432247 stress="-6.42274 -0.0 -0.0 -0.0 -6.42274 -0.0 -0.0 -0.0 -6.42274" pbc="T T T" -In 10.29721 10.29721 10.29721 0.007288 0.007288 0.007288 -In 10.29721 7.26407 7.26407 0.007288 -0.007288 -0.007288 -In 7.26407 10.29721 7.26407 -0.007288 0.007288 -0.007288 -In 7.26407 7.26407 10.29721 -0.007288 -0.007288 0.007288 -In 13.21028 10.25938 7.3019 7.2e-5 -0.00115 0.00115 -In 13.21028 7.3019 10.25938 7.2e-5 0.00115 -0.00115 -In 10.25938 13.21028 7.3019 -0.00115 7.2e-5 0.00115 -In 10.25938 7.3019 13.21028 -0.00115 0.00115 7.2e-5 -In 7.3019 13.21028 10.25938 0.00115 7.2e-5 -0.00115 -In 7.3019 10.25938 13.21028 0.00115 -0.00115 7.2e-5 -In 10.25938 10.25938 4.351 -0.00115 -0.00115 -7.2e-5 -In 10.25938 4.351 10.25938 -0.00115 -7.2e-5 -0.00115 -In 4.351 10.25938 10.25938 -7.2e-5 -0.00115 -0.00115 -In 7.3019 7.3019 4.351 0.00115 0.00115 -7.2e-5 -In 7.3019 4.351 7.3019 0.00115 -7.2e-5 0.00115 -In 4.351 7.3019 7.3019 -7.2e-5 0.00115 0.00115 -In 13.1935 13.1935 10.23796 -0.007807 -0.007807 0.004025 -In 13.1935 10.23796 13.1935 -0.007807 0.004025 -0.007807 -In 10.23796 13.1935 13.1935 0.004025 -0.007807 -0.007807 -In 13.1935 7.32331 4.36777 -0.007807 -0.004025 0.007807 -In 13.1935 4.36777 7.32331 -0.007807 0.007807 -0.004025 -In 7.32331 13.1935 4.36777 -0.004025 -0.007807 0.007807 -In 4.36777 13.1935 7.32331 0.007807 -0.007807 -0.004025 -In 7.32331 4.36777 13.1935 -0.004025 0.007807 -0.007807 -In 4.36777 7.32331 13.1935 0.007807 -0.004025 -0.007807 -In 10.23796 4.36777 4.36777 0.004025 0.007807 0.007807 -In 4.36777 10.23796 4.36777 0.007807 0.004025 0.007807 -In 4.36777 4.36777 10.23796 0.007807 0.007807 0.004025 -In 16.10128 10.24581 10.24581 0.00077 0.001292 0.001292 -In 10.24581 16.10128 10.24581 0.001292 0.00077 0.001292 -In 10.24581 10.24581 16.10128 0.001292 0.001292 0.00077 -In 16.10128 7.31547 7.31547 0.00077 -0.001292 -0.001292 -In 13.17106 13.17106 4.39022 -0.001765 -0.001765 0.001765 -In 13.17106 4.39022 13.17106 -0.001765 0.001765 -0.001765 -In 7.31547 16.10128 7.31547 -0.001292 0.00077 -0.001292 -In 7.31547 7.31547 16.10128 -0.001292 -0.001292 0.00077 -In 4.39022 13.17106 13.17106 0.001765 -0.001765 -0.001765 -In 10.24581 7.31547 1.46 0.001292 -0.001292 -0.00077 -In 7.31547 10.24581 1.46 -0.001292 0.001292 -0.00077 -In 10.24581 1.46 7.31547 0.001292 -0.00077 -0.001292 -In 7.31547 1.46 10.24581 -0.001292 -0.00077 0.001292 -In 1.46 10.24581 7.31547 -0.00077 0.001292 -0.001292 -In 1.46 7.31547 10.24581 -0.00077 -0.001292 0.001292 -In 4.39022 4.39022 4.39022 0.001765 0.001765 0.001765 -In 16.10601 13.1821 7.31296 0.001332 0.002793 0.003749 -In 13.1821 16.10601 7.31296 0.002793 0.001332 0.003749 -In 16.10601 7.31296 13.1821 0.001332 0.003749 0.002793 -In 13.1821 7.31296 16.10601 0.002793 0.003749 0.001332 -In 7.31296 16.10601 13.1821 0.003749 0.001332 0.002793 -In 7.31296 13.1821 16.10601 0.003749 0.002793 0.001332 -In 16.10601 10.24832 4.37918 0.001332 -0.003749 -0.002793 -In 16.10601 4.37918 10.24832 0.001332 -0.002793 -0.003749 -In 10.24832 16.10601 4.37918 -0.003749 0.001332 -0.002793 -In 10.24832 4.37918 16.10601 -0.003749 -0.002793 0.001332 -In 4.37918 16.10601 10.24832 -0.002793 0.001332 -0.003749 -In 4.37918 10.24832 16.10601 -0.002793 -0.003749 0.001332 -In 13.1821 10.24832 1.45526 0.002793 -0.003749 -0.001332 -In 10.24832 13.1821 1.45526 -0.003749 0.002793 -0.001332 -In 13.1821 1.45526 10.24832 0.002793 -0.001332 -0.003749 -In 10.24832 1.45526 13.1821 -0.003749 -0.001332 0.002793 -In 1.45526 13.1821 10.24832 -0.001332 0.002793 -0.003749 -In 1.45526 10.24832 13.1821 -0.001332 -0.003749 0.002793 -In 7.31296 4.37918 1.45526 0.003749 -0.002793 -0.001332 -In 7.31296 1.45526 4.37918 0.003749 -0.001332 -0.002793 -In 4.37918 7.31296 1.45526 -0.002793 0.003749 -0.001332 -In 4.37918 1.45526 7.31296 -0.002793 -0.001332 0.003749 -In 1.45526 7.31296 4.37918 -0.001332 0.003749 -0.002793 -In 1.45526 4.37918 7.31296 -0.001332 -0.002793 0.003749 -In 16.10246 13.17357 13.17357 -0.002027 0.001139 0.001139 -In 13.17357 16.10246 13.17357 0.001139 -0.002027 0.001139 -In 13.17357 13.17357 16.10246 0.001139 0.001139 -0.002027 -In 16.10246 4.3877 4.3877 -0.002027 -0.001139 -0.001139 -In 4.3877 16.10246 4.3877 -0.001139 -0.002027 -0.001139 -In 4.3877 4.3877 16.10246 -0.001139 -0.001139 -0.002027 -In 13.17357 4.3877 1.45882 0.001139 -0.001139 0.002027 -In 13.17357 1.45882 4.3877 0.001139 0.002027 -0.001139 -In 4.3877 13.17357 1.45882 -0.001139 0.001139 0.002027 -In 1.45882 13.17357 4.3877 0.002027 0.001139 -0.001139 -In 4.3877 1.45882 13.17357 -0.001139 0.002027 0.001139 -In 1.45882 4.3877 13.17357 0.002027 -0.001139 0.001139 -In 16.10353 16.10353 10.24534 -0.001164 -0.001164 0.000272 -In 16.10353 10.24534 16.10353 -0.001164 0.000272 -0.001164 -In 10.24534 16.10353 16.10353 0.000272 -0.001164 -0.001164 -In 16.10353 7.31594 1.45775 -0.001164 -0.000272 0.001164 -In 16.10353 1.45775 7.31594 -0.001164 0.001164 -0.000272 -In 7.31594 16.10353 1.45775 -0.000272 -0.001164 0.001164 -In 1.45775 16.10353 7.31594 0.001164 -0.001164 -0.000272 -In 7.31594 1.45775 16.10353 -0.000272 0.001164 -0.001164 -In 1.45775 7.31594 16.10353 0.001164 -0.000272 -0.001164 -In 10.24534 1.45775 1.45775 0.000272 0.001164 0.001164 -In 1.45775 10.24534 1.45775 0.001164 0.000272 0.001164 -In 1.45775 1.45775 10.24534 0.001164 0.001164 0.000272 -In 16.09816 16.09816 4.38736 0.001029 0.001029 -0.000623 -In 16.09816 4.38736 16.09816 0.001029 -0.000623 0.001029 -In 16.09816 13.17392 1.46311 0.001029 0.000623 -0.001029 -In 13.17392 16.09816 1.46311 0.000623 0.001029 -0.001029 -In 4.38736 16.09816 16.09816 -0.000623 0.001029 0.001029 -In 16.09816 1.46311 13.17392 0.001029 -0.001029 0.000623 -In 13.17392 1.46311 16.09816 0.000623 -0.001029 0.001029 -In 1.46311 16.09816 13.17392 -0.001029 0.001029 0.000623 -In 1.46311 13.17392 16.09816 -0.001029 0.000623 0.001029 -In 4.38736 1.46311 1.46311 -0.000623 -0.001029 -0.001029 -In 1.46311 4.38736 1.46311 -0.001029 -0.000623 -0.001029 -In 1.46311 1.46311 4.38736 -0.001029 -0.001029 -0.000623 -In 16.09884 16.09884 16.09884 -0.000854 -0.000854 -0.000854 -In 16.09884 1.46243 1.46243 -0.000854 0.000854 0.000854 -In 1.46243 16.09884 1.46243 0.000854 -0.000854 0.000854 -In 1.46243 1.46243 16.09884 0.000854 0.000854 -0.000854 -P 8.78064 8.78064 8.78064 0.0 0.0 0.0 -P 11.78934 8.78064 8.78064 0.027236 0.0 0.0 -P 8.78064 11.78934 8.78064 0.0 0.027236 0.0 -P 8.78064 8.78064 11.78934 0.0 0.0 0.027236 -P 8.78064 8.78064 5.77193 0.0 0.0 -0.027236 -P 8.78064 5.77193 8.78064 0.0 -0.027236 0.0 -P 5.77193 8.78064 8.78064 -0.027236 0.0 0.0 -P 11.75126 11.75126 11.75126 -0.019108 -0.019108 -0.019108 -P 11.70858 11.70858 5.8527 0.002866 0.002866 -0.002866 -P 11.70858 5.8527 11.70858 0.002866 -0.002866 0.002866 -P 5.8527 11.70858 11.70858 -0.002866 0.002866 0.002866 -P 11.75126 5.81002 5.81002 -0.019108 0.019108 0.019108 -P 5.81002 11.75126 5.81002 0.019108 -0.019108 0.019108 -P 5.81002 5.81002 11.75126 0.019108 0.019108 -0.019108 -P 5.8527 5.8527 5.8527 -0.002866 -0.002866 -0.002866 -P 14.65137 11.72205 8.78202 0.004547 0.002079 5.0e-5 -P 14.65137 8.78202 11.72205 0.004547 5.0e-5 0.002079 -P 11.72205 14.65137 8.78202 0.002079 0.004547 5.0e-5 -P 11.72205 8.78202 14.65137 0.002079 5.0e-5 0.004547 -P 8.78202 14.65137 11.72205 5.0e-5 0.004547 0.002079 -P 8.78202 11.72205 14.65137 5.0e-5 0.002079 0.004547 -P 14.65137 8.77926 5.83922 0.004547 -5.0e-5 -0.002079 -P 14.65137 5.83922 8.77926 0.004547 -0.002079 -5.0e-5 -P 8.77926 14.65137 5.83922 -5.0e-5 0.004547 -0.002079 -P 5.83922 14.65137 8.77926 -0.002079 0.004547 -5.0e-5 -P 8.77926 5.83922 14.65137 -5.0e-5 -0.002079 0.004547 -P 5.83922 8.77926 14.65137 -0.002079 -5.0e-5 0.004547 -P 11.72205 8.77926 2.9099 0.002079 -5.0e-5 -0.004547 -P 8.77926 11.72205 2.9099 -5.0e-5 0.002079 -0.004547 -P 11.72205 2.9099 8.77926 0.002079 -0.004547 -5.0e-5 -P 8.77926 2.9099 11.72205 -5.0e-5 -0.004547 0.002079 -P 2.9099 11.72205 8.77926 -0.004547 0.002079 -5.0e-5 -P 2.9099 8.77926 11.72205 -0.004547 -5.0e-5 0.002079 -P 8.78202 5.83922 2.9099 5.0e-5 -0.002079 -0.004547 -P 8.78202 2.9099 5.83922 5.0e-5 -0.004547 -0.002079 -P 5.83922 8.78202 2.9099 -0.002079 5.0e-5 -0.004547 -P 5.83922 2.9099 8.78202 -0.002079 -0.004547 5.0e-5 -P 2.9099 8.78202 5.83922 -0.004547 5.0e-5 -0.002079 -P 2.9099 5.83922 8.78202 -0.004547 -0.002079 5.0e-5 -P 14.64546 14.64546 11.71458 -0.005827 -0.005827 -0.001496 -P 14.64546 11.71458 14.64546 -0.005827 -0.001496 -0.005827 -P 11.71458 14.64546 14.64546 -0.001496 -0.005827 -0.005827 -P -0.0 8.78064 8.78064 0.0 0.0 0.0 -P 14.63623 14.63623 5.84978 -0.000769 -0.000769 -0.000544 -P 14.63623 5.84978 14.63623 -0.000769 -0.000544 -0.000769 -P 8.78064 -0.0 8.78064 0.0 0.0 0.0 -P 8.78064 8.78064 0.0 0.0 0.0 0.0 -P 5.84978 14.63623 14.63623 -0.000544 -0.000769 -0.000769 -P 14.63623 11.71149 2.92505 -0.000769 0.000544 0.000769 -P 11.71149 14.63623 2.92505 0.000544 -0.000769 0.000769 -P 14.63623 2.92505 11.71149 -0.000769 0.000769 0.000544 -P 11.71149 2.92505 14.63623 0.000544 0.000769 -0.000769 -P 2.92505 14.63623 11.71149 0.000769 -0.000769 0.000544 -P 14.64546 5.84669 2.91582 -0.005827 0.001496 0.005827 -P 2.92505 11.71149 14.63623 0.000769 0.000544 -0.000769 -P 14.64546 2.91582 5.84669 -0.005827 0.005827 0.001496 -P 5.84669 14.64546 2.91582 0.001496 -0.005827 0.005827 -P 2.91582 14.64546 5.84669 0.005827 -0.005827 0.001496 -P 5.84669 2.91582 14.64546 0.001496 0.005827 -0.005827 -P 2.91582 5.84669 14.64546 0.005827 0.001496 -0.005827 -P 11.71458 2.91582 2.91582 -0.001496 0.005827 0.005827 -P 2.91582 11.71458 2.91582 0.005827 -0.001496 0.005827 -P 2.91582 2.91582 11.71458 0.005827 0.005827 -0.001496 -P 5.84978 2.92505 2.92505 -0.000544 0.000769 0.000769 -P 2.92505 5.84978 2.92505 0.000769 -0.000544 0.000769 -P 2.92505 2.92505 5.84978 0.000769 0.000769 -0.000544 -P 0.00061 11.71011 11.71011 -0.001137 -0.000332 -0.000332 -P 11.71011 0.00061 11.71011 -0.000332 -0.001137 -0.000332 -P 11.71011 11.71011 0.00061 -0.000332 -0.000332 -0.001137 -P 17.56067 11.71011 5.85117 0.001137 -0.000332 0.000332 -P 17.56067 5.85117 11.71011 0.001137 0.000332 -0.000332 -P 11.71011 17.56067 5.85117 -0.000332 0.001137 0.000332 -P 11.71011 5.85117 17.56067 -0.000332 0.000332 0.001137 -P 5.85117 17.56067 11.71011 0.000332 0.001137 -0.000332 -P 0.00061 5.85117 5.85117 -0.001137 0.000332 0.000332 -P 5.85117 11.71011 17.56067 0.000332 -0.000332 0.001137 -P 5.85117 0.00061 5.85117 0.000332 -0.001137 0.000332 -P 5.85117 5.85117 0.00061 0.000332 0.000332 -0.001137 -P -0.0 14.64312 8.78064 0.0 -0.002235 0.0 -P 14.64312 -0.0 8.78064 -0.002235 0.0 0.0 -P -0.0 8.78064 14.64312 0.0 0.0 -0.002235 -P 14.64312 8.78064 0.0 -0.002235 0.0 0.0 -P 8.78064 -0.0 14.64312 0.0 0.0 -0.002235 -P 8.78064 14.64312 0.0 0.0 -0.002235 0.0 -P -0.0 8.78064 2.91815 0.0 0.0 0.002235 -P -0.0 2.91815 8.78064 0.0 0.002235 0.0 -P 8.78064 -0.0 2.91815 0.0 0.0 0.002235 -P 2.91815 -0.0 8.78064 0.002235 0.0 0.0 -P 8.78064 2.91815 0.0 0.0 0.002235 0.0 -P 2.91815 8.78064 0.0 0.002235 0.0 0.0 -P 0.00086 14.63694 14.63694 -0.000141 -0.000849 -0.000849 -P 14.63694 0.00086 14.63694 -0.000849 -0.000141 -0.000849 -P 14.63694 14.63694 0.00086 -0.000849 -0.000849 -0.000141 -P 17.56042 14.63694 2.92433 0.000141 -0.000849 0.000849 -P 14.63694 17.56042 2.92433 -0.000849 0.000141 0.000849 -P 17.56042 2.92433 14.63694 0.000141 0.000849 -0.000849 -P 14.63694 2.92433 17.56042 -0.000849 0.000849 0.000141 -P 2.92433 17.56042 14.63694 0.000849 0.000141 -0.000849 -P 2.92433 14.63694 17.56042 0.000849 -0.000849 0.000141 -P 0.00086 2.92433 2.92433 -0.000141 0.000849 0.000849 -P 2.92433 0.00086 2.92433 0.000849 -0.000141 0.000849 -P 2.92433 2.92433 0.00086 0.000849 0.000849 -0.000141 -P -0.0 -0.0 11.71294 0.0 0.0 0.00092 -P -0.0 11.71294 0.0 0.0 0.00092 0.0 -P 11.71294 -0.0 0.0 0.00092 0.0 0.0 -P -0.0 -0.0 5.84833 0.0 0.0 -0.00092 -P -0.0 5.84833 0.0 0.0 -0.00092 0.0 -P 5.84833 -0.0 0.0 -0.00092 0.0 0.0 -P -0.0 -0.0 0.0 0.0 0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89549087 stress="-6.40446 0.0 -0.0 0.0 -6.40446 0.0 -0.0 0.0 -6.40446" pbc="T T T" -In 10.2941 10.2941 10.2941 0.002599 0.002599 0.002599 -In 10.2941 7.26717 7.26717 0.002599 -0.002599 -0.002599 -In 7.26717 10.2941 7.26717 -0.002599 0.002599 -0.002599 -In 7.26717 7.26717 10.2941 -0.002599 -0.002599 0.002599 -In 13.2117 10.25972 7.30155 0.002225 0.002688 -0.002688 -In 13.2117 7.30155 10.25972 0.002225 -0.002688 0.002688 -In 10.25972 13.2117 7.30155 0.002688 0.002225 -0.002688 -In 10.25972 7.30155 13.2117 0.002688 -0.002688 0.002225 -In 7.30155 13.2117 10.25972 -0.002688 0.002225 0.002688 -In 7.30155 10.25972 13.2117 -0.002688 0.002688 0.002225 -In 10.25972 10.25972 4.34958 0.002688 0.002688 -0.002225 -In 10.25972 4.34958 10.25972 0.002688 -0.002225 0.002688 -In 4.34958 10.25972 10.25972 -0.002225 0.002688 0.002688 -In 7.30155 7.30155 4.34958 -0.002688 -0.002688 -0.002225 -In 7.30155 4.34958 7.30155 -0.002688 -0.002225 -0.002688 -In 4.34958 7.30155 7.30155 -0.002225 -0.002688 -0.002688 -In 13.19163 13.19163 10.23851 -0.008718 -0.008718 -0.000543 -In 13.19163 10.23851 13.19163 -0.008718 -0.000543 -0.008718 -In 10.23851 13.19163 13.19163 -0.000543 -0.008718 -0.008718 -In 13.19163 7.32276 4.36964 -0.008718 0.000543 0.008718 -In 13.19163 4.36964 7.32276 -0.008718 0.008718 0.000543 -In 7.32276 13.19163 4.36964 0.000543 -0.008718 0.008718 -In 4.36964 13.19163 7.32276 0.008718 -0.008718 0.000543 -In 7.32276 4.36964 13.19163 0.000543 0.008718 -0.008718 -In 4.36964 7.32276 13.19163 0.008718 0.000543 -0.008718 -In 10.23851 4.36964 4.36964 -0.000543 0.008718 0.008718 -In 4.36964 10.23851 4.36964 0.008718 -0.000543 0.008718 -In 4.36964 4.36964 10.23851 0.008718 0.008718 -0.000543 -In 16.10195 10.24592 10.24592 -0.001413 0.000441 0.000441 -In 10.24592 16.10195 10.24592 0.000441 -0.001413 0.000441 -In 10.24592 10.24592 16.10195 0.000441 0.000441 -0.001413 -In 16.10195 7.31536 7.31536 -0.001413 -0.000441 -0.000441 -In 13.17095 13.17095 4.39032 -0.000202 -0.000202 0.000202 -In 13.17095 4.39032 13.17095 -0.000202 0.000202 -0.000202 -In 7.31536 16.10195 7.31536 -0.000441 -0.001413 -0.000441 -In 7.31536 7.31536 16.10195 -0.000441 -0.000441 -0.001413 -In 4.39032 13.17095 13.17095 0.000202 -0.000202 -0.000202 -In 10.24592 7.31536 1.45933 0.000441 -0.000441 0.001413 -In 7.31536 10.24592 1.45933 -0.000441 0.000441 0.001413 -In 10.24592 1.45933 7.31536 0.000441 0.001413 -0.000441 -In 7.31536 1.45933 10.24592 -0.000441 0.001413 0.000441 -In 1.45933 10.24592 7.31536 0.001413 0.000441 -0.000441 -In 1.45933 7.31536 10.24592 0.001413 -0.000441 0.000441 -In 4.39032 4.39032 4.39032 0.000202 0.000202 0.000202 -In 16.10632 13.18233 7.31305 0.00068 0.002924 0.002406 -In 13.18233 16.10632 7.31305 0.002924 0.00068 0.002406 -In 16.10632 7.31305 13.18233 0.00068 0.002406 0.002924 -In 13.18233 7.31305 16.10632 0.002924 0.002406 0.00068 -In 7.31305 16.10632 13.18233 0.002406 0.00068 0.002924 -In 7.31305 13.18233 16.10632 0.002406 0.002924 0.00068 -In 16.10632 10.24823 4.37894 0.00068 -0.002406 -0.002924 -In 16.10632 4.37894 10.24823 0.00068 -0.002924 -0.002406 -In 10.24823 16.10632 4.37894 -0.002406 0.00068 -0.002924 -In 10.24823 4.37894 16.10632 -0.002406 -0.002924 0.00068 -In 4.37894 16.10632 10.24823 -0.002924 0.00068 -0.002406 -In 4.37894 10.24823 16.10632 -0.002924 -0.002406 0.00068 -In 13.18233 10.24823 1.45495 0.002924 -0.002406 -0.00068 -In 10.24823 13.18233 1.45495 -0.002406 0.002924 -0.00068 -In 13.18233 1.45495 10.24823 0.002924 -0.00068 -0.002406 -In 10.24823 1.45495 13.18233 -0.002406 -0.00068 0.002924 -In 1.45495 13.18233 10.24823 -0.00068 0.002924 -0.002406 -In 1.45495 10.24823 13.18233 -0.00068 -0.002406 0.002924 -In 7.31305 4.37894 1.45495 0.002406 -0.002924 -0.00068 -In 7.31305 1.45495 4.37894 0.002406 -0.00068 -0.002924 -In 4.37894 7.31305 1.45495 -0.002924 0.002406 -0.00068 -In 4.37894 1.45495 7.31305 -0.002924 -0.00068 0.002406 -In 1.45495 7.31305 4.37894 -0.00068 0.002406 -0.002924 -In 1.45495 4.37894 7.31305 -0.00068 -0.002924 0.002406 -In 16.10187 13.17355 13.17355 -0.000839 0.000434 0.000434 -In 13.17355 16.10187 13.17355 0.000434 -0.000839 0.000434 -In 13.17355 13.17355 16.10187 0.000434 0.000434 -0.000839 -In 16.10187 4.38773 4.38773 -0.000839 -0.000434 -0.000434 -In 4.38773 16.10187 4.38773 -0.000434 -0.000839 -0.000434 -In 4.38773 4.38773 16.10187 -0.000434 -0.000434 -0.000839 -In 13.17355 4.38773 1.4594 0.000434 -0.000434 0.000839 -In 13.17355 1.4594 4.38773 0.000434 0.000839 -0.000434 -In 4.38773 13.17355 1.4594 -0.000434 0.000434 0.000839 -In 1.4594 13.17355 4.38773 0.000839 0.000434 -0.000434 -In 4.38773 1.4594 13.17355 -0.000434 0.000839 0.000434 -In 1.4594 4.38773 13.17355 0.000839 -0.000434 0.000434 -In 16.10296 16.10296 10.24618 -2.8e-5 -2.8e-5 -0.006903 -In 16.10296 10.24618 16.10296 -2.8e-5 -0.006903 -2.8e-5 -In 10.24618 16.10296 16.10296 -0.006903 -2.8e-5 -2.8e-5 -In 16.10296 7.3151 1.45831 -2.8e-5 0.006903 2.8e-5 -In 16.10296 1.45831 7.3151 -2.8e-5 2.8e-5 0.006903 -In 7.3151 16.10296 1.45831 0.006903 -2.8e-5 2.8e-5 -In 1.45831 16.10296 7.3151 2.8e-5 -2.8e-5 0.006903 -In 7.3151 1.45831 16.10296 0.006903 2.8e-5 -2.8e-5 -In 1.45831 7.3151 16.10296 2.8e-5 0.006903 -2.8e-5 -In 10.24618 1.45831 1.45831 -0.006903 2.8e-5 2.8e-5 -In 1.45831 10.24618 1.45831 2.8e-5 -0.006903 2.8e-5 -In 1.45831 1.45831 10.24618 2.8e-5 2.8e-5 -0.006903 -In 16.09829 16.09829 4.38751 -0.000796 -0.000796 -0.001678 -In 16.09829 4.38751 16.09829 -0.000796 -0.001678 -0.000796 -In 16.09829 13.17377 1.46299 -0.000796 0.001678 0.000796 -In 13.17377 16.09829 1.46299 0.001678 -0.000796 0.000796 -In 4.38751 16.09829 16.09829 -0.001678 -0.000796 -0.000796 -In 16.09829 1.46299 13.17377 -0.000796 0.000796 0.001678 -In 13.17377 1.46299 16.09829 0.001678 0.000796 -0.000796 -In 1.46299 16.09829 13.17377 0.000796 -0.000796 0.001678 -In 1.46299 13.17377 16.09829 0.000796 0.001678 -0.000796 -In 4.38751 1.46299 1.46299 -0.001678 0.000796 0.000796 -In 1.46299 4.38751 1.46299 0.000796 -0.001678 0.000796 -In 1.46299 1.46299 4.38751 0.000796 0.000796 -0.001678 -In 16.09887 16.09887 16.09887 -0.002258 -0.002258 -0.002258 -In 16.09887 1.4624 1.4624 -0.002258 0.002258 0.002258 -In 1.4624 16.09887 1.4624 0.002258 -0.002258 0.002258 -In 1.4624 1.4624 16.09887 0.002258 0.002258 -0.002258 -P 8.78064 8.78064 8.78064 0.0 0.0 -0.0 -P 11.79335 8.78064 8.78064 0.015605 0.0 -0.0 -P 8.78064 11.79335 8.78064 0.0 0.015605 -0.0 -P 8.78064 8.78064 11.79335 0.0 0.0 0.015605 -P 8.78064 8.78064 5.76792 0.0 0.0 -0.015605 -P 8.78064 5.76792 8.78064 0.0 -0.015605 -0.0 -P 5.76792 8.78064 8.78064 -0.015605 0.0 -0.0 -P 11.74573 11.74573 11.74573 0.008939 0.008939 0.008939 -P 11.70872 11.70872 5.85256 -0.000366 -0.000366 0.000366 -P 11.70872 5.85256 11.70872 -0.000366 0.000366 -0.000366 -P 5.85256 11.70872 11.70872 0.000366 -0.000366 -0.000366 -P 11.74573 5.81554 5.81554 0.008939 -0.008939 -0.008939 -P 5.81554 11.74573 5.81554 -0.008939 0.008939 -0.008939 -P 5.81554 5.81554 11.74573 -0.008939 -0.008939 0.008939 -P 5.85256 5.85256 5.85256 0.000366 0.000366 0.000366 -P 14.65229 11.72232 8.78231 -0.000157 0.002545 0.000172 -P 14.65229 8.78231 11.72232 -0.000157 0.000172 0.002545 -P 11.72232 14.65229 8.78231 0.002545 -0.000157 0.000172 -P 11.72232 8.78231 14.65229 0.002545 0.000172 -0.000157 -P 8.78231 14.65229 11.72232 0.000172 -0.000157 0.002545 -P 8.78231 11.72232 14.65229 0.000172 0.002545 -0.000157 -P 14.65229 8.77897 5.83896 -0.000157 -0.000172 -0.002545 -P 14.65229 5.83896 8.77897 -0.000157 -0.002545 -0.000172 -P 8.77897 14.65229 5.83896 -0.000172 -0.000157 -0.002545 -P 5.83896 14.65229 8.77897 -0.002545 -0.000157 -0.000172 -P 8.77897 5.83896 14.65229 -0.000172 -0.002545 -0.000157 -P 5.83896 8.77897 14.65229 -0.002545 -0.000172 -0.000157 -P 11.72232 8.77897 2.90899 0.002545 -0.000172 0.000157 -P 8.77897 11.72232 2.90899 -0.000172 0.002545 0.000157 -P 11.72232 2.90899 8.77897 0.002545 0.000157 -0.000172 -P 8.77897 2.90899 11.72232 -0.000172 0.000157 0.002545 -P 2.90899 11.72232 8.77897 0.000157 0.002545 -0.000172 -P 2.90899 8.77897 11.72232 0.000157 -0.000172 0.002545 -P 8.78231 5.83896 2.90899 0.000172 -0.002545 0.000157 -P 8.78231 2.90899 5.83896 0.000172 0.000157 -0.002545 -P 5.83896 8.78231 2.90899 -0.002545 0.000172 0.000157 -P 5.83896 2.90899 8.78231 -0.002545 0.000157 0.000172 -P 2.90899 8.78231 5.83896 0.000157 0.000172 -0.002545 -P 2.90899 5.83896 8.78231 0.000157 -0.002545 0.000172 -P 14.64429 14.64429 11.71415 -0.006144 -0.006144 0.000725 -P 14.64429 11.71415 14.64429 -0.006144 0.000725 -0.006144 -P 11.71415 14.64429 14.64429 0.000725 -0.006144 -0.006144 -P -0.0 8.78064 8.78064 0.0 0.0 -0.0 -P 14.63617 14.63617 5.84982 8.5e-5 8.5e-5 -0.000437 -P 14.63617 5.84982 14.63617 8.5e-5 -0.000437 8.5e-5 -P 8.78064 -0.0 8.78064 0.0 0.0 -0.0 -P 8.78064 8.78064 0.0 0.0 0.0 -0.0 -P 5.84982 14.63617 14.63617 -0.000437 8.5e-5 8.5e-5 -P 14.63617 11.71146 2.9251 8.5e-5 0.000437 -8.5e-5 -P 11.71146 14.63617 2.9251 0.000437 8.5e-5 -8.5e-5 -P 14.63617 2.9251 11.71146 8.5e-5 -8.5e-5 0.000437 -P 11.71146 2.9251 14.63617 0.000437 -8.5e-5 8.5e-5 -P 2.9251 14.63617 11.71146 -8.5e-5 8.5e-5 0.000437 -P 14.64429 5.84713 2.91698 -0.006144 -0.000725 0.006144 -P 2.9251 11.71146 14.63617 -8.5e-5 0.000437 8.5e-5 -P 14.64429 2.91698 5.84713 -0.006144 0.006144 -0.000725 -P 5.84713 14.64429 2.91698 -0.000725 -0.006144 0.006144 -P 2.91698 14.64429 5.84713 0.006144 -0.006144 -0.000725 -P 5.84713 2.91698 14.64429 -0.000725 0.006144 -0.006144 -P 2.91698 5.84713 14.64429 0.006144 -0.000725 -0.006144 -P 11.71415 2.91698 2.91698 0.000725 0.006144 0.006144 -P 2.91698 11.71415 2.91698 0.006144 0.000725 0.006144 -P 2.91698 2.91698 11.71415 0.006144 0.006144 0.000725 -P 5.84982 2.9251 2.9251 -0.000437 -8.5e-5 -8.5e-5 -P 2.9251 5.84982 2.9251 -8.5e-5 -0.000437 -8.5e-5 -P 2.9251 2.9251 5.84982 -8.5e-5 -8.5e-5 -0.000437 -P 0.00046 11.71022 11.71022 0.001222 0.00122 0.00122 -P 11.71022 0.00046 11.71022 0.00122 0.001222 0.00122 -P 11.71022 11.71022 0.00046 0.00122 0.00122 0.001222 -P 17.56082 11.71022 5.85105 -0.001222 0.00122 -0.00122 -P 17.56082 5.85105 11.71022 -0.001222 -0.00122 0.00122 -P 11.71022 17.56082 5.85105 0.00122 -0.001222 -0.00122 -P 11.71022 5.85105 17.56082 0.00122 -0.00122 -0.001222 -P 5.85105 17.56082 11.71022 -0.00122 -0.001222 0.00122 -P 0.00046 5.85105 5.85105 0.001222 -0.00122 -0.00122 -P 5.85105 11.71022 17.56082 -0.00122 0.00122 -0.001222 -P 5.85105 0.00046 5.85105 -0.00122 0.001222 -0.00122 -P 5.85105 5.85105 0.00046 -0.00122 -0.00122 0.001222 -P -0.0 14.64332 8.78064 0.0 0.00094 -0.0 -P 14.64332 -0.0 8.78064 0.00094 0.0 -0.0 -P -0.0 8.78064 14.64332 0.0 0.0 0.00094 -P 14.64332 8.78064 0.0 0.00094 0.0 -0.0 -P 8.78064 -0.0 14.64332 0.0 0.0 0.00094 -P 8.78064 14.64332 0.0 0.0 0.00094 -0.0 -P -0.0 8.78064 2.91795 0.0 0.0 -0.00094 -P -0.0 2.91795 8.78064 0.0 -0.00094 -0.0 -P 8.78064 -0.0 2.91795 0.0 0.0 -0.00094 -P 2.91795 -0.0 8.78064 -0.00094 0.0 -0.0 -P 8.78064 2.91795 0.0 0.0 -0.00094 -0.0 -P 2.91795 8.78064 0.0 -0.00094 0.0 -0.0 -P 0.00073 14.63669 14.63669 -0.000232 0.000704 0.000704 -P 14.63669 0.00073 14.63669 0.000704 -0.000232 0.000704 -P 14.63669 14.63669 0.00073 0.000704 0.000704 -0.000232 -P 17.56055 14.63669 2.92458 0.000232 0.000704 -0.000704 -P 14.63669 17.56055 2.92458 0.000704 0.000232 -0.000704 -P 17.56055 2.92458 14.63669 0.000232 -0.000704 0.000704 -P 14.63669 2.92458 17.56055 0.000704 -0.000704 0.000232 -P 2.92458 17.56055 14.63669 -0.000704 0.000232 0.000704 -P 2.92458 14.63669 17.56055 -0.000704 0.000704 0.000232 -P 0.00073 2.92458 2.92458 -0.000232 -0.000704 -0.000704 -P 2.92458 0.00073 2.92458 -0.000704 -0.000232 -0.000704 -P 2.92458 2.92458 0.00073 -0.000704 -0.000704 -0.000232 -P -0.0 -0.0 11.71277 0.0 0.0 0.002245 -P -0.0 11.71277 0.0 0.0 0.002245 -0.0 -P 11.71277 -0.0 0.0 0.002245 0.0 -0.0 -P -0.0 -0.0 5.84851 0.0 0.0 -0.002245 -P -0.0 5.84851 0.0 0.0 -0.002245 -0.0 -P 5.84851 -0.0 0.0 -0.002245 0.0 -0.0 -P -0.0 -0.0 0.0 0.0 0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89585616 stress="-6.40434 -0.0 0.0 -0.0 -6.40434 -0.0 0.0 -0.0 -6.40434" pbc="T T T" -In 10.29399 10.29399 10.29399 0.00062 0.00062 0.00062 -In 10.29399 7.26729 7.26729 0.00062 -0.00062 -0.00062 -In 7.26729 10.29399 7.26729 -0.00062 0.00062 -0.00062 -In 7.26729 7.26729 10.29399 -0.00062 -0.00062 0.00062 -In 13.21201 10.25996 7.30131 0.004428 0.00326 -0.00326 -In 13.21201 7.30131 10.25996 0.004428 -0.00326 0.00326 -In 10.25996 13.21201 7.30131 0.00326 0.004428 -0.00326 -In 10.25996 7.30131 13.21201 0.00326 -0.00326 0.004428 -In 7.30131 13.21201 10.25996 -0.00326 0.004428 0.00326 -In 7.30131 10.25996 13.21201 -0.00326 0.00326 0.004428 -In 10.25996 10.25996 4.34927 0.00326 0.00326 -0.004428 -In 10.25996 4.34927 10.25996 0.00326 -0.004428 0.00326 -In 4.34927 10.25996 10.25996 -0.004428 0.00326 0.00326 -In 7.30131 7.30131 4.34927 -0.00326 -0.00326 -0.004428 -In 7.30131 4.34927 7.30131 -0.00326 -0.004428 -0.00326 -In 4.34927 7.30131 7.30131 -0.004428 -0.00326 -0.00326 -In 13.19078 13.19078 10.23853 -0.002619 -0.002619 -0.002311 -In 13.19078 10.23853 13.19078 -0.002619 -0.002311 -0.002619 -In 10.23853 13.19078 13.19078 -0.002311 -0.002619 -0.002619 -In 13.19078 7.32275 4.3705 -0.002619 0.002311 0.002619 -In 13.19078 4.3705 7.32275 -0.002619 0.002619 0.002311 -In 7.32275 13.19078 4.3705 0.002311 -0.002619 0.002619 -In 4.3705 13.19078 7.32275 0.002619 -0.002619 0.002311 -In 7.32275 4.3705 13.19078 0.002311 0.002619 -0.002619 -In 4.3705 7.32275 13.19078 0.002619 0.002311 -0.002619 -In 10.23853 4.3705 4.3705 -0.002311 0.002619 0.002619 -In 4.3705 10.23853 4.3705 0.002619 -0.002311 0.002619 -In 4.3705 4.3705 10.23853 0.002619 0.002619 -0.002311 -In 16.10191 10.24596 10.24596 -0.00057 0.00077 0.00077 -In 10.24596 16.10191 10.24596 0.00077 -0.00057 0.00077 -In 10.24596 10.24596 16.10191 0.00077 0.00077 -0.00057 -In 16.10191 7.31531 7.31531 -0.00057 -0.00077 -0.00077 -In 13.17092 13.17092 4.39035 3.8e-5 3.8e-5 -3.8e-5 -In 13.17092 4.39035 13.17092 3.8e-5 -3.8e-5 3.8e-5 -In 7.31531 16.10191 7.31531 -0.00077 -0.00057 -0.00077 -In 7.31531 7.31531 16.10191 -0.00077 -0.00077 -0.00057 -In 4.39035 13.17092 13.17092 -3.8e-5 3.8e-5 3.8e-5 -In 10.24596 7.31531 1.45937 0.00077 -0.00077 0.00057 -In 7.31531 10.24596 1.45937 -0.00077 0.00077 0.00057 -In 10.24596 1.45937 7.31531 0.00077 0.00057 -0.00077 -In 7.31531 1.45937 10.24596 -0.00077 0.00057 0.00077 -In 1.45937 10.24596 7.31531 0.00057 0.00077 -0.00077 -In 1.45937 7.31531 10.24596 0.00057 -0.00077 0.00077 -In 4.39035 4.39035 4.39035 -3.8e-5 -3.8e-5 -3.8e-5 -In 16.10641 13.18258 7.31324 0.000414 0.001843 0.000178 -In 13.18258 16.10641 7.31324 0.001843 0.000414 0.000178 -In 16.10641 7.31324 13.18258 0.000414 0.000178 0.001843 -In 13.18258 7.31324 16.10641 0.001843 0.000178 0.000414 -In 7.31324 16.10641 13.18258 0.000178 0.000414 0.001843 -In 7.31324 13.18258 16.10641 0.000178 0.001843 0.000414 -In 16.10641 10.24804 4.3787 0.000414 -0.000178 -0.001843 -In 16.10641 4.3787 10.24804 0.000414 -0.001843 -0.000178 -In 10.24804 16.10641 4.3787 -0.000178 0.000414 -0.001843 -In 10.24804 4.3787 16.10641 -0.000178 -0.001843 0.000414 -In 4.3787 16.10641 10.24804 -0.001843 0.000414 -0.000178 -In 4.3787 10.24804 16.10641 -0.001843 -0.000178 0.000414 -In 13.18258 10.24804 1.45487 0.001843 -0.000178 -0.000414 -In 10.24804 13.18258 1.45487 -0.000178 0.001843 -0.000414 -In 13.18258 1.45487 10.24804 0.001843 -0.000414 -0.000178 -In 10.24804 1.45487 13.18258 -0.000178 -0.000414 0.001843 -In 1.45487 13.18258 10.24804 -0.000414 0.001843 -0.000178 -In 1.45487 10.24804 13.18258 -0.000414 -0.000178 0.001843 -In 7.31324 4.3787 1.45487 0.000178 -0.001843 -0.000414 -In 7.31324 1.45487 4.3787 0.000178 -0.000414 -0.001843 -In 4.3787 7.31324 1.45487 -0.001843 0.000178 -0.000414 -In 4.3787 1.45487 7.31324 -0.001843 -0.000414 0.000178 -In 1.45487 7.31324 4.3787 -0.000414 0.000178 -0.001843 -In 1.45487 4.3787 7.31324 -0.000414 -0.001843 0.000178 -In 16.10175 13.17358 13.17358 -0.001064 0.000401 0.000401 -In 13.17358 16.10175 13.17358 0.000401 -0.001064 0.000401 -In 13.17358 13.17358 16.10175 0.000401 0.000401 -0.001064 -In 16.10175 4.3877 4.3877 -0.001064 -0.000401 -0.000401 -In 4.3877 16.10175 4.3877 -0.000401 -0.001064 -0.000401 -In 4.3877 4.3877 16.10175 -0.000401 -0.000401 -0.001064 -In 13.17358 4.3877 1.45953 0.000401 -0.000401 0.001064 -In 13.17358 1.45953 4.3877 0.000401 0.001064 -0.000401 -In 4.3877 13.17358 1.45953 -0.000401 0.000401 0.001064 -In 1.45953 13.17358 4.3877 0.001064 0.000401 -0.000401 -In 4.3877 1.45953 13.17358 -0.000401 0.001064 0.000401 -In 1.45953 4.3877 13.17358 0.001064 -0.000401 0.000401 -In 16.1029 16.1029 10.24573 -0.002041 -0.002041 0.00062 -In 16.1029 10.24573 16.1029 -0.002041 0.00062 -0.002041 -In 10.24573 16.1029 16.1029 0.00062 -0.002041 -0.002041 -In 16.1029 7.31554 1.45837 -0.002041 -0.00062 0.002041 -In 16.1029 1.45837 7.31554 -0.002041 0.002041 -0.00062 -In 7.31554 16.1029 1.45837 -0.00062 -0.002041 0.002041 -In 1.45837 16.1029 7.31554 0.002041 -0.002041 -0.00062 -In 7.31554 1.45837 16.1029 -0.00062 0.002041 -0.002041 -In 1.45837 7.31554 16.1029 0.002041 -0.00062 -0.002041 -In 10.24573 1.45837 1.45837 0.00062 0.002041 0.002041 -In 1.45837 10.24573 1.45837 0.002041 0.00062 0.002041 -In 1.45837 1.45837 10.24573 0.002041 0.002041 0.00062 -In 16.09824 16.09824 4.38739 -0.000316 -0.000316 -0.001264 -In 16.09824 4.38739 16.09824 -0.000316 -0.001264 -0.000316 -In 16.09824 13.17388 1.46304 -0.000316 0.001264 0.000316 -In 13.17388 16.09824 1.46304 0.001264 -0.000316 0.000316 -In 4.38739 16.09824 16.09824 -0.001264 -0.000316 -0.000316 -In 16.09824 1.46304 13.17388 -0.000316 0.000316 0.001264 -In 13.17388 1.46304 16.09824 0.001264 0.000316 -0.000316 -In 1.46304 16.09824 13.17388 0.000316 -0.000316 0.001264 -In 1.46304 13.17388 16.09824 0.000316 0.001264 -0.000316 -In 4.38739 1.46304 1.46304 -0.001264 0.000316 0.000316 -In 1.46304 4.38739 1.46304 0.000316 -0.001264 0.000316 -In 1.46304 1.46304 4.38739 0.000316 0.000316 -0.001264 -In 16.0987 16.0987 16.0987 -0.000269 -0.000269 -0.000269 -In 16.0987 1.46257 1.46257 -0.000269 0.000269 0.000269 -In 1.46257 16.0987 1.46257 0.000269 -0.000269 0.000269 -In 1.46257 1.46257 16.0987 0.000269 0.000269 -0.000269 -P 8.78064 8.78064 8.78064 0.0 0.0 -0.0 -P 11.79494 8.78064 8.78064 0.006259 0.0 -0.0 -P 8.78064 11.79494 8.78064 0.0 0.006259 -0.0 -P 8.78064 8.78064 11.79494 0.0 0.0 0.006259 -P 8.78064 8.78064 5.76633 0.0 0.0 -0.006259 -P 8.78064 5.76633 8.78064 0.0 -0.006259 -0.0 -P 5.76633 8.78064 8.78064 -0.006259 0.0 -0.0 -P 11.74586 11.74586 11.74586 0.00282 0.00282 0.00282 -P 11.70871 11.70871 5.85257 -0.000238 -0.000238 0.000238 -P 11.70871 5.85257 11.70871 -0.000238 0.000238 -0.000238 -P 5.85257 11.70871 11.70871 0.000238 -0.000238 -0.000238 -P 11.74586 5.81542 5.81542 0.00282 -0.00282 -0.00282 -P 5.81542 11.74586 5.81542 -0.00282 0.00282 -0.00282 -P 5.81542 5.81542 11.74586 -0.00282 -0.00282 0.00282 -P 5.85257 5.85257 5.85257 0.000238 0.000238 0.000238 -P 14.65237 11.72254 8.78235 -0.000503 0.001214 -1.1e-5 -P 14.65237 8.78235 11.72254 -0.000503 -1.1e-5 0.001214 -P 11.72254 14.65237 8.78235 0.001214 -0.000503 -1.1e-5 -P 11.72254 8.78235 14.65237 0.001214 -1.1e-5 -0.000503 -P 8.78235 14.65237 11.72254 -1.1e-5 -0.000503 0.001214 -P 8.78235 11.72254 14.65237 -1.1e-5 0.001214 -0.000503 -P 14.65237 8.77892 5.83873 -0.000503 1.1e-5 -0.001214 -P 14.65237 5.83873 8.77892 -0.000503 -0.001214 1.1e-5 -P 8.77892 14.65237 5.83873 1.1e-5 -0.000503 -0.001214 -P 5.83873 14.65237 8.77892 -0.001214 -0.000503 1.1e-5 -P 8.77892 5.83873 14.65237 1.1e-5 -0.001214 -0.000503 -P 5.83873 8.77892 14.65237 -0.001214 1.1e-5 -0.000503 -P 11.72254 8.77892 2.90891 0.001214 1.1e-5 0.000503 -P 8.77892 11.72254 2.90891 1.1e-5 0.001214 0.000503 -P 11.72254 2.90891 8.77892 0.001214 0.000503 1.1e-5 -P 8.77892 2.90891 11.72254 1.1e-5 0.000503 0.001214 -P 2.90891 11.72254 8.77892 0.000503 0.001214 1.1e-5 -P 2.90891 8.77892 11.72254 0.000503 1.1e-5 0.001214 -P 8.78235 5.83873 2.90891 -1.1e-5 -0.001214 0.000503 -P 8.78235 2.90891 5.83873 -1.1e-5 0.000503 -0.001214 -P 5.83873 8.78235 2.90891 -0.001214 -1.1e-5 0.000503 -P 5.83873 2.90891 8.78235 -0.001214 0.000503 -1.1e-5 -P 2.90891 8.78235 5.83873 0.000503 -1.1e-5 -0.001214 -P 2.90891 5.83873 8.78235 0.000503 -0.001214 -1.1e-5 -P 14.64371 14.64371 11.71416 -0.002589 -0.002589 -0.003979 -P 14.64371 11.71416 14.64371 -0.002589 -0.003979 -0.002589 -P 11.71416 14.64371 14.64371 -0.003979 -0.002589 -0.002589 -P -0.0 8.78064 8.78064 0.0 0.0 -0.0 -P 14.63617 14.63617 5.84979 0.000167 0.000167 0.000128 -P 14.63617 5.84979 14.63617 0.000167 0.000128 0.000167 -P 8.78064 -0.0 8.78064 0.0 0.0 -0.0 -P 8.78064 8.78064 0.0 0.0 0.0 -0.0 -P 5.84979 14.63617 14.63617 0.000128 0.000167 0.000167 -P 14.63617 11.71149 2.9251 0.000167 -0.000128 -0.000167 -P 11.71149 14.63617 2.9251 -0.000128 0.000167 -0.000167 -P 14.63617 2.9251 11.71149 0.000167 -0.000167 -0.000128 -P 11.71149 2.9251 14.63617 -0.000128 -0.000167 0.000167 -P 2.9251 14.63617 11.71149 -0.000167 0.000167 -0.000128 -P 14.64371 5.84712 2.91757 -0.002589 0.003979 0.002589 -P 2.9251 11.71149 14.63617 -0.000167 -0.000128 0.000167 -P 14.64371 2.91757 5.84712 -0.002589 0.002589 0.003979 -P 5.84712 14.64371 2.91757 0.003979 -0.002589 0.002589 -P 2.91757 14.64371 5.84712 0.002589 -0.002589 0.003979 -P 5.84712 2.91757 14.64371 0.003979 0.002589 -0.002589 -P 2.91757 5.84712 14.64371 0.002589 0.003979 -0.002589 -P 11.71416 2.91757 2.91757 -0.003979 0.002589 0.002589 -P 2.91757 11.71416 2.91757 0.002589 -0.003979 0.002589 -P 2.91757 2.91757 11.71416 0.002589 0.002589 -0.003979 -P 5.84979 2.9251 2.9251 0.000128 -0.000167 -0.000167 -P 2.9251 5.84979 2.9251 -0.000167 0.000128 -0.000167 -P 2.9251 2.9251 5.84979 -0.000167 -0.000167 0.000128 -P 0.00054 11.71032 11.71032 0.001623 0.000346 0.000346 -P 11.71032 0.00054 11.71032 0.000346 0.001623 0.000346 -P 11.71032 11.71032 0.00054 0.000346 0.000346 0.001623 -P 17.56074 11.71032 5.85095 -0.001623 0.000346 -0.000346 -P 17.56074 5.85095 11.71032 -0.001623 -0.000346 0.000346 -P 11.71032 17.56074 5.85095 0.000346 -0.001623 -0.000346 -P 11.71032 5.85095 17.56074 0.000346 -0.000346 -0.001623 -P 5.85095 17.56074 11.71032 -0.000346 -0.001623 0.000346 -P 0.00054 5.85095 5.85095 0.001623 -0.000346 -0.000346 -P 5.85095 11.71032 17.56074 -0.000346 0.000346 -0.001623 -P 5.85095 0.00054 5.85095 -0.000346 0.001623 -0.000346 -P 5.85095 5.85095 0.00054 -0.000346 -0.000346 0.001623 -P -0.0 14.64342 8.78064 0.0 0.000611 -0.0 -P 14.64342 -0.0 8.78064 0.000611 0.0 -0.0 -P -0.0 8.78064 14.64342 0.0 0.0 0.000611 -P 14.64342 8.78064 0.0 0.000611 0.0 -0.0 -P 8.78064 -0.0 14.64342 0.0 0.0 0.000611 -P 8.78064 14.64342 0.0 0.0 0.000611 -0.0 -P -0.0 8.78064 2.91786 0.0 0.0 -0.000611 -P -0.0 2.91786 8.78064 0.0 -0.000611 -0.0 -P 8.78064 -0.0 2.91786 0.0 0.0 -0.000611 -P 2.91786 -0.0 8.78064 -0.000611 0.0 -0.0 -P 8.78064 2.91786 0.0 0.0 -0.000611 -0.0 -P 2.91786 8.78064 0.0 -0.000611 0.0 -0.0 -P 0.0007 14.63672 14.63672 -0.000299 -0.000132 -0.000132 -P 14.63672 0.0007 14.63672 -0.000132 -0.000299 -0.000132 -P 14.63672 14.63672 0.0007 -0.000132 -0.000132 -0.000299 -P 17.56058 14.63672 2.92455 0.000299 -0.000132 0.000132 -P 14.63672 17.56058 2.92455 -0.000132 0.000299 0.000132 -P 17.56058 2.92455 14.63672 0.000299 0.000132 -0.000132 -P 14.63672 2.92455 17.56058 -0.000132 0.000132 0.000299 -P 2.92455 17.56058 14.63672 0.000132 0.000299 -0.000132 -P 2.92455 14.63672 17.56058 0.000132 -0.000132 0.000299 -P 0.0007 2.92455 2.92455 -0.000299 0.000132 0.000132 -P 2.92455 0.0007 2.92455 0.000132 -0.000299 0.000132 -P 2.92455 2.92455 0.0007 0.000132 0.000132 -0.000299 -P -0.0 -0.0 11.71292 0.0 0.0 -0.000882 -P -0.0 11.71292 0.0 0.0 -0.000882 -0.0 -P 11.71292 -0.0 0.0 -0.000882 0.0 -0.0 -P -0.0 -0.0 5.84835 0.0 0.0 0.000882 -P -0.0 5.84835 0.0 0.0 0.000882 -0.0 -P 5.84835 -0.0 0.0 0.000882 0.0 -0.0 -P -0.0 -0.0 0.0 0.0 0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89589469 stress="-6.40731 0.0 -0.0 0.0 -6.40731 0.0 -0.0 0.0 -6.40731" pbc="T T T" -In 10.29395 10.29395 10.29395 0.000132 0.000132 0.000132 -In 10.29395 7.26733 7.26733 0.000132 -0.000132 -0.000132 -In 7.26733 10.29395 7.26733 -0.000132 0.000132 -0.000132 -In 7.26733 7.26733 10.29395 -0.000132 -0.000132 0.000132 -In 13.21212 10.26005 7.30123 0.005187 0.003432 -0.003432 -In 13.21212 7.30123 10.26005 0.005187 -0.003432 0.003432 -In 10.26005 13.21212 7.30123 0.003432 0.005187 -0.003432 -In 10.26005 7.30123 13.21212 0.003432 -0.003432 0.005187 -In 7.30123 13.21212 10.26005 -0.003432 0.005187 0.003432 -In 7.30123 10.26005 13.21212 -0.003432 0.003432 0.005187 -In 10.26005 10.26005 4.34915 0.003432 0.003432 -0.005187 -In 10.26005 4.34915 10.26005 0.003432 -0.005187 0.003432 -In 4.34915 10.26005 10.26005 -0.005187 0.003432 0.003432 -In 7.30123 7.30123 4.34915 -0.003432 -0.003432 -0.005187 -In 7.30123 4.34915 7.30123 -0.003432 -0.005187 -0.003432 -In 4.34915 7.30123 7.30123 -0.005187 -0.003432 -0.003432 -In 13.19047 13.19047 10.23853 -0.000569 -0.000569 -0.002817 -In 13.19047 10.23853 13.19047 -0.000569 -0.002817 -0.000569 -In 10.23853 13.19047 13.19047 -0.002817 -0.000569 -0.000569 -In 13.19047 7.32274 4.37081 -0.000569 0.002817 0.000569 -In 13.19047 4.37081 7.32274 -0.000569 0.000569 0.002817 -In 7.32274 13.19047 4.37081 0.002817 -0.000569 0.000569 -In 4.37081 13.19047 7.32274 0.000569 -0.000569 0.002817 -In 7.32274 4.37081 13.19047 0.002817 0.000569 -0.000569 -In 4.37081 7.32274 13.19047 0.000569 0.002817 -0.000569 -In 10.23853 4.37081 4.37081 -0.002817 0.000569 0.000569 -In 4.37081 10.23853 4.37081 0.000569 -0.002817 0.000569 -In 4.37081 4.37081 10.23853 0.000569 0.000569 -0.002817 -In 16.10189 10.24598 10.24598 -0.000226 0.000879 0.000879 -In 10.24598 16.10189 10.24598 0.000879 -0.000226 0.000879 -In 10.24598 10.24598 16.10189 0.000879 0.000879 -0.000226 -In 16.10189 7.3153 7.3153 -0.000226 -0.000879 -0.000879 -In 13.17092 13.17092 4.39036 -5.6e-5 -5.6e-5 5.6e-5 -In 13.17092 4.39036 13.17092 -5.6e-5 5.6e-5 -5.6e-5 -In 7.3153 16.10189 7.3153 -0.000879 -0.000226 -0.000879 -In 7.3153 7.3153 16.10189 -0.000879 -0.000879 -0.000226 -In 4.39036 13.17092 13.17092 5.6e-5 -5.6e-5 -5.6e-5 -In 10.24598 7.3153 1.45938 0.000879 -0.000879 0.000226 -In 7.3153 10.24598 1.45938 -0.000879 0.000879 0.000226 -In 10.24598 1.45938 7.3153 0.000879 0.000226 -0.000879 -In 7.3153 1.45938 10.24598 -0.000879 0.000226 0.000879 -In 1.45938 10.24598 7.3153 0.000226 0.000879 -0.000879 -In 1.45938 7.3153 10.24598 0.000226 -0.000879 0.000879 -In 4.39036 4.39036 4.39036 5.6e-5 5.6e-5 5.6e-5 -In 16.10644 13.18267 7.31331 0.000169 0.001137 -0.000917 -In 13.18267 16.10644 7.31331 0.001137 0.000169 -0.000917 -In 16.10644 7.31331 13.18267 0.000169 -0.000917 0.001137 -In 13.18267 7.31331 16.10644 0.001137 -0.000917 0.000169 -In 7.31331 16.10644 13.18267 -0.000917 0.000169 0.001137 -In 7.31331 13.18267 16.10644 -0.000917 0.001137 0.000169 -In 16.10644 10.24797 4.37861 0.000169 0.000917 -0.001137 -In 16.10644 4.37861 10.24797 0.000169 -0.001137 0.000917 -In 10.24797 16.10644 4.37861 0.000917 0.000169 -0.001137 -In 10.24797 4.37861 16.10644 0.000917 -0.001137 0.000169 -In 4.37861 16.10644 10.24797 -0.001137 0.000169 0.000917 -In 4.37861 10.24797 16.10644 -0.001137 0.000917 0.000169 -In 13.18267 10.24797 1.45484 0.001137 0.000917 -0.000169 -In 10.24797 13.18267 1.45484 0.000917 0.001137 -0.000169 -In 13.18267 1.45484 10.24797 0.001137 -0.000169 0.000917 -In 10.24797 1.45484 13.18267 0.000917 -0.000169 0.001137 -In 1.45484 13.18267 10.24797 -0.000169 0.001137 0.000917 -In 1.45484 10.24797 13.18267 -0.000169 0.000917 0.001137 -In 7.31331 4.37861 1.45484 -0.000917 -0.001137 -0.000169 -In 7.31331 1.45484 4.37861 -0.000917 -0.000169 -0.001137 -In 4.37861 7.31331 1.45484 -0.001137 -0.000917 -0.000169 -In 4.37861 1.45484 7.31331 -0.001137 -0.000169 -0.000917 -In 1.45484 7.31331 4.37861 -0.000169 -0.000917 -0.001137 -In 1.45484 4.37861 7.31331 -0.000169 -0.001137 -0.000917 -In 16.1017 13.17359 13.17359 -0.000784 0.000268 0.000268 -In 13.17359 16.1017 13.17359 0.000268 -0.000784 0.000268 -In 13.17359 13.17359 16.1017 0.000268 0.000268 -0.000784 -In 16.1017 4.38768 4.38768 -0.000784 -0.000268 -0.000268 -In 4.38768 16.1017 4.38768 -0.000268 -0.000784 -0.000268 -In 4.38768 4.38768 16.1017 -0.000268 -0.000268 -0.000784 -In 13.17359 4.38768 1.45957 0.000268 -0.000268 0.000784 -In 13.17359 1.45957 4.38768 0.000268 0.000784 -0.000268 -In 4.38768 13.17359 1.45957 -0.000268 0.000268 0.000784 -In 1.45957 13.17359 4.38768 0.000784 0.000268 -0.000268 -In 4.38768 1.45957 13.17359 -0.000268 0.000784 0.000268 -In 1.45957 4.38768 13.17359 0.000784 -0.000268 0.000268 -In 16.10288 16.10288 10.24557 -0.002597 -0.002597 0.00369 -In 16.10288 10.24557 16.10288 -0.002597 0.00369 -0.002597 -In 10.24557 16.10288 16.10288 0.00369 -0.002597 -0.002597 -In 16.10288 7.3157 1.45839 -0.002597 -0.00369 0.002597 -In 16.10288 1.45839 7.3157 -0.002597 0.002597 -0.00369 -In 7.3157 16.10288 1.45839 -0.00369 -0.002597 0.002597 -In 1.45839 16.10288 7.3157 0.002597 -0.002597 -0.00369 -In 7.3157 1.45839 16.10288 -0.00369 0.002597 -0.002597 -In 1.45839 7.3157 16.10288 0.002597 -0.00369 -0.002597 -In 10.24557 1.45839 1.45839 0.00369 0.002597 0.002597 -In 1.45839 10.24557 1.45839 0.002597 0.00369 0.002597 -In 1.45839 1.45839 10.24557 0.002597 0.002597 0.00369 -In 16.09822 16.09822 4.38735 -7.3e-5 -7.3e-5 -0.000995 -In 16.09822 4.38735 16.09822 -7.3e-5 -0.000995 -7.3e-5 -In 16.09822 13.17392 1.46305 -7.3e-5 0.000995 7.3e-5 -In 13.17392 16.09822 1.46305 0.000995 -7.3e-5 7.3e-5 -In 4.38735 16.09822 16.09822 -0.000995 -7.3e-5 -7.3e-5 -In 16.09822 1.46305 13.17392 -7.3e-5 7.3e-5 0.000995 -In 13.17392 1.46305 16.09822 0.000995 7.3e-5 -7.3e-5 -In 1.46305 16.09822 13.17392 7.3e-5 -7.3e-5 0.000995 -In 1.46305 13.17392 16.09822 7.3e-5 0.000995 -7.3e-5 -In 4.38735 1.46305 1.46305 -0.000995 7.3e-5 7.3e-5 -In 1.46305 4.38735 1.46305 7.3e-5 -0.000995 7.3e-5 -In 1.46305 1.46305 4.38735 7.3e-5 7.3e-5 -0.000995 -In 16.09864 16.09864 16.09864 0.000709 0.000709 0.000709 -In 16.09864 1.46263 1.46263 0.000709 -0.000709 -0.000709 -In 1.46263 16.09864 1.46263 -0.000709 0.000709 -0.000709 -In 1.46263 1.46263 16.09864 -0.000709 -0.000709 0.000709 -P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -P 11.79553 8.78064 8.78064 0.002795 -0.0 -0.0 -P 8.78064 11.79553 8.78064 -0.0 0.002795 -0.0 -P 8.78064 8.78064 11.79553 -0.0 -0.0 0.002795 -P 8.78064 8.78064 5.76575 -0.0 -0.0 -0.002795 -P 8.78064 5.76575 8.78064 -0.0 -0.002795 -0.0 -P 5.76575 8.78064 8.78064 -0.002795 -0.0 -0.0 -P 11.7459 11.7459 11.7459 0.000614 0.000614 0.000614 -P 11.7087 11.7087 5.85257 -0.000165 -0.000165 0.000165 -P 11.7087 5.85257 11.7087 -0.000165 0.000165 -0.000165 -P 5.85257 11.7087 11.7087 0.000165 -0.000165 -0.000165 -P 11.7459 5.81537 5.81537 0.000614 -0.000614 -0.000614 -P 5.81537 11.7459 5.81537 -0.000614 0.000614 -0.000614 -P 5.81537 5.81537 11.7459 -0.000614 -0.000614 0.000614 -P 5.85257 5.85257 5.85257 0.000165 0.000165 0.000165 -P 14.6524 11.72262 8.78237 -0.000648 0.00071 -8.5e-5 -P 14.6524 8.78237 11.72262 -0.000648 -8.5e-5 0.00071 -P 11.72262 14.6524 8.78237 0.00071 -0.000648 -8.5e-5 -P 11.72262 8.78237 14.6524 0.00071 -8.5e-5 -0.000648 -P 8.78237 14.6524 11.72262 -8.5e-5 -0.000648 0.00071 -P 8.78237 11.72262 14.6524 -8.5e-5 0.00071 -0.000648 -P 14.6524 8.77891 5.83865 -0.000648 8.5e-5 -0.00071 -P 14.6524 5.83865 8.77891 -0.000648 -0.00071 8.5e-5 -P 8.77891 14.6524 5.83865 8.5e-5 -0.000648 -0.00071 -P 5.83865 14.6524 8.77891 -0.00071 -0.000648 8.5e-5 -P 8.77891 5.83865 14.6524 8.5e-5 -0.00071 -0.000648 -P 5.83865 8.77891 14.6524 -0.00071 8.5e-5 -0.000648 -P 11.72262 8.77891 2.90888 0.00071 8.5e-5 0.000648 -P 8.77891 11.72262 2.90888 8.5e-5 0.00071 0.000648 -P 11.72262 2.90888 8.77891 0.00071 0.000648 8.5e-5 -P 8.77891 2.90888 11.72262 8.5e-5 0.000648 0.00071 -P 2.90888 11.72262 8.77891 0.000648 0.00071 8.5e-5 -P 2.90888 8.77891 11.72262 0.000648 8.5e-5 0.00071 -P 8.78237 5.83865 2.90888 -8.5e-5 -0.00071 0.000648 -P 8.78237 2.90888 5.83865 -8.5e-5 0.000648 -0.00071 -P 5.83865 8.78237 2.90888 -0.00071 -8.5e-5 0.000648 -P 5.83865 2.90888 8.78237 -0.00071 0.000648 -8.5e-5 -P 2.90888 8.78237 5.83865 0.000648 -8.5e-5 -0.00071 -P 2.90888 5.83865 8.78237 0.000648 -0.00071 -8.5e-5 -P 14.64349 14.64349 11.71416 -0.001291 -0.001291 -0.005613 -P 14.64349 11.71416 14.64349 -0.001291 -0.005613 -0.001291 -P 11.71416 14.64349 14.64349 -0.005613 -0.001291 -0.001291 -P -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 -P 14.63617 14.63617 5.84978 0.000208 0.000208 0.000341 -P 14.63617 5.84978 14.63617 0.000208 0.000341 0.000208 -P 8.78064 -0.0 8.78064 -0.0 -0.0 -0.0 -P 8.78064 8.78064 0.0 -0.0 -0.0 -0.0 -P 5.84978 14.63617 14.63617 0.000341 0.000208 0.000208 -P 14.63617 11.7115 2.9251 0.000208 -0.000341 -0.000208 -P 11.7115 14.63617 2.9251 -0.000341 0.000208 -0.000208 -P 14.63617 2.9251 11.7115 0.000208 -0.000208 -0.000341 -P 11.7115 2.9251 14.63617 -0.000341 -0.000208 0.000208 -P 2.9251 14.63617 11.7115 -0.000208 0.000208 -0.000341 -P 14.64349 5.84711 2.91778 -0.001291 0.005613 0.001291 -P 2.9251 11.7115 14.63617 -0.000208 -0.000341 0.000208 -P 14.64349 2.91778 5.84711 -0.001291 0.001291 0.005613 -P 5.84711 14.64349 2.91778 0.005613 -0.001291 0.001291 -P 2.91778 14.64349 5.84711 0.001291 -0.001291 0.005613 -P 5.84711 2.91778 14.64349 0.005613 0.001291 -0.001291 -P 2.91778 5.84711 14.64349 0.001291 0.005613 -0.001291 -P 11.71416 2.91778 2.91778 -0.005613 0.001291 0.001291 -P 2.91778 11.71416 2.91778 0.001291 -0.005613 0.001291 -P 2.91778 2.91778 11.71416 0.001291 0.001291 -0.005613 -P 5.84978 2.9251 2.9251 0.000341 -0.000208 -0.000208 -P 2.9251 5.84978 2.9251 -0.000208 0.000341 -0.000208 -P 2.9251 2.9251 5.84978 -0.000208 -0.000208 0.000341 -P 0.00057 11.71036 11.71036 0.00173 1.8e-5 1.8e-5 -P 11.71036 0.00057 11.71036 1.8e-5 0.00173 1.8e-5 -P 11.71036 11.71036 0.00057 1.8e-5 1.8e-5 0.00173 -P 17.56071 11.71036 5.85091 -0.00173 1.8e-5 -1.8e-5 -P 17.56071 5.85091 11.71036 -0.00173 -1.8e-5 1.8e-5 -P 11.71036 17.56071 5.85091 1.8e-5 -0.00173 -1.8e-5 -P 11.71036 5.85091 17.56071 1.8e-5 -1.8e-5 -0.00173 -P 5.85091 17.56071 11.71036 -1.8e-5 -0.00173 1.8e-5 -P 0.00057 5.85091 5.85091 0.00173 -1.8e-5 -1.8e-5 -P 5.85091 11.71036 17.56071 -1.8e-5 1.8e-5 -0.00173 -P 5.85091 0.00057 5.85091 -1.8e-5 0.00173 -1.8e-5 -P 5.85091 5.85091 0.00057 -1.8e-5 -1.8e-5 0.00173 -P -0.0 14.64345 8.78064 -0.0 0.000499 -0.0 -P 14.64345 -0.0 8.78064 0.000499 -0.0 -0.0 -P -0.0 8.78064 14.64345 -0.0 -0.0 0.000499 -P 14.64345 8.78064 0.0 0.000499 -0.0 -0.0 -P 8.78064 -0.0 14.64345 -0.0 -0.0 0.000499 -P 8.78064 14.64345 0.0 -0.0 0.000499 -0.0 -P -0.0 8.78064 2.91783 -0.0 -0.0 -0.000499 -P -0.0 2.91783 8.78064 -0.0 -0.000499 -0.0 -P 8.78064 -0.0 2.91783 -0.0 -0.0 -0.000499 -P 2.91783 -0.0 8.78064 -0.000499 -0.0 -0.0 -P 8.78064 2.91783 0.0 -0.0 -0.000499 -0.0 -P 2.91783 8.78064 0.0 -0.000499 -0.0 -0.0 -P 0.00068 14.63673 14.63673 -0.000323 -0.000431 -0.000431 -P 14.63673 0.00068 14.63673 -0.000431 -0.000323 -0.000431 -P 14.63673 14.63673 0.00068 -0.000431 -0.000431 -0.000323 -P 17.56059 14.63673 2.92454 0.000323 -0.000431 0.000431 -P 14.63673 17.56059 2.92454 -0.000431 0.000323 0.000431 -P 17.56059 2.92454 14.63673 0.000323 0.000431 -0.000431 -P 14.63673 2.92454 17.56059 -0.000431 0.000431 0.000323 -P 2.92454 17.56059 14.63673 0.000431 0.000323 -0.000431 -P 2.92454 14.63673 17.56059 0.000431 -0.000431 0.000323 -P 0.00068 2.92454 2.92454 -0.000323 0.000431 0.000431 -P 2.92454 0.00068 2.92454 0.000431 -0.000323 0.000431 -P 2.92454 2.92454 0.00068 0.000431 0.000431 -0.000323 -P -0.0 -0.0 11.71298 -0.0 -0.0 -0.002029 -P -0.0 11.71298 0.0 -0.0 -0.002029 -0.0 -P 11.71298 -0.0 0.0 -0.002029 -0.0 -0.0 -P -0.0 -0.0 5.8483 -0.0 -0.0 0.002029 -P -0.0 5.8483 0.0 -0.0 0.002029 -0.0 -P 5.8483 -0.0 0.0 0.002029 -0.0 -0.0 -P -0.0 -0.0 0.0 -0.0 -0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.8959987 stress="-6.40848 0.0 -0.0 0.0 -6.40848 0.0 -0.0 0.0 -6.40848" pbc="T T T" -In 10.29394 10.29394 10.29394 -0.000749 -0.000749 -0.000749 -In 10.29394 7.26733 7.26733 -0.000749 0.000749 0.000749 -In 7.26733 10.29394 7.26733 0.000749 -0.000749 0.000749 -In 7.26733 7.26733 10.29394 0.000749 0.000749 -0.000749 -In 13.21259 10.26036 7.30091 0.001957 0.001008 -0.001008 -In 13.21259 7.30091 10.26036 0.001957 -0.001008 0.001008 -In 10.26036 13.21259 7.30091 0.001008 0.001957 -0.001008 -In 10.26036 7.30091 13.21259 0.001008 -0.001008 0.001957 -In 7.30091 13.21259 10.26036 -0.001008 0.001957 0.001008 -In 7.30091 10.26036 13.21259 -0.001008 0.001008 0.001957 -In 10.26036 10.26036 4.34868 0.001008 0.001008 -0.001957 -In 10.26036 4.34868 10.26036 0.001008 -0.001957 0.001008 -In 4.34868 10.26036 10.26036 -0.001957 0.001008 0.001008 -In 7.30091 7.30091 4.34868 -0.001008 -0.001008 -0.001957 -In 7.30091 4.34868 7.30091 -0.001008 -0.001957 -0.001008 -In 4.34868 7.30091 7.30091 -0.001957 -0.001008 -0.001008 -In 13.1903 13.1903 10.2383 -0.00089 -0.00089 -0.002372 -In 13.1903 10.2383 13.1903 -0.00089 -0.002372 -0.00089 -In 10.2383 13.1903 13.1903 -0.002372 -0.00089 -0.00089 -In 13.1903 7.32297 4.37098 -0.00089 0.002372 0.00089 -In 13.1903 4.37098 7.32297 -0.00089 0.00089 0.002372 -In 7.32297 13.1903 4.37098 0.002372 -0.00089 0.00089 -In 4.37098 13.1903 7.32297 0.00089 -0.00089 0.002372 -In 7.32297 4.37098 13.1903 0.002372 0.00089 -0.00089 -In 4.37098 7.32297 13.1903 0.00089 0.002372 -0.00089 -In 10.2383 4.37098 4.37098 -0.002372 0.00089 0.00089 -In 4.37098 10.2383 4.37098 0.00089 -0.002372 0.00089 -In 4.37098 4.37098 10.2383 0.00089 0.00089 -0.002372 -In 16.10187 10.24606 10.24606 0.000113 0.000298 0.000298 -In 10.24606 16.10187 10.24606 0.000298 0.000113 0.000298 -In 10.24606 10.24606 16.10187 0.000298 0.000298 0.000113 -In 16.10187 7.31522 7.31522 0.000113 -0.000298 -0.000298 -In 13.17091 13.17091 4.39037 -0.000129 -0.000129 0.000129 -In 13.17091 4.39037 13.17091 -0.000129 0.000129 -0.000129 -In 7.31522 16.10187 7.31522 -0.000298 0.000113 -0.000298 -In 7.31522 7.31522 16.10187 -0.000298 -0.000298 0.000113 -In 4.39037 13.17091 13.17091 0.000129 -0.000129 -0.000129 -In 10.24606 7.31522 1.45941 0.000298 -0.000298 -0.000113 -In 7.31522 10.24606 1.45941 -0.000298 0.000298 -0.000113 -In 10.24606 1.45941 7.31522 0.000298 -0.000113 -0.000298 -In 7.31522 1.45941 10.24606 -0.000298 -0.000113 0.000298 -In 1.45941 10.24606 7.31522 -0.000113 0.000298 -0.000298 -In 1.45941 7.31522 10.24606 -0.000113 -0.000298 0.000298 -In 4.39037 4.39037 4.39037 0.000129 0.000129 0.000129 -In 16.10646 13.1828 7.31326 0.000246 0.000779 0.000147 -In 13.1828 16.10646 7.31326 0.000779 0.000246 0.000147 -In 16.10646 7.31326 13.1828 0.000246 0.000147 0.000779 -In 13.1828 7.31326 16.10646 0.000779 0.000147 0.000246 -In 7.31326 16.10646 13.1828 0.000147 0.000246 0.000779 -In 7.31326 13.1828 16.10646 0.000147 0.000779 0.000246 -In 16.10646 10.24801 4.37848 0.000246 -0.000147 -0.000779 -In 16.10646 4.37848 10.24801 0.000246 -0.000779 -0.000147 -In 10.24801 16.10646 4.37848 -0.000147 0.000246 -0.000779 -In 10.24801 4.37848 16.10646 -0.000147 -0.000779 0.000246 -In 4.37848 16.10646 10.24801 -0.000779 0.000246 -0.000147 -In 4.37848 10.24801 16.10646 -0.000779 -0.000147 0.000246 -In 13.1828 10.24801 1.45481 0.000779 -0.000147 -0.000246 -In 10.24801 13.1828 1.45481 -0.000147 0.000779 -0.000246 -In 13.1828 1.45481 10.24801 0.000779 -0.000246 -0.000147 -In 10.24801 1.45481 13.1828 -0.000147 -0.000246 0.000779 -In 1.45481 13.1828 10.24801 -0.000246 0.000779 -0.000147 -In 1.45481 10.24801 13.1828 -0.000246 -0.000147 0.000779 -In 7.31326 4.37848 1.45481 0.000147 -0.000779 -0.000246 -In 7.31326 1.45481 4.37848 0.000147 -0.000246 -0.000779 -In 4.37848 7.31326 1.45481 -0.000779 0.000147 -0.000246 -In 4.37848 1.45481 7.31326 -0.000779 -0.000246 0.000147 -In 1.45481 7.31326 4.37848 -0.000246 0.000147 -0.000779 -In 1.45481 4.37848 7.31326 -0.000246 -0.000779 0.000147 -In 16.10162 13.17362 13.17362 -0.001819 -0.000705 -0.000705 -In 13.17362 16.10162 13.17362 -0.000705 -0.001819 -0.000705 -In 13.17362 13.17362 16.10162 -0.000705 -0.000705 -0.001819 -In 16.10162 4.38766 4.38766 -0.001819 0.000705 0.000705 -In 4.38766 16.10162 4.38766 0.000705 -0.001819 0.000705 -In 4.38766 4.38766 16.10162 0.000705 0.000705 -0.001819 -In 13.17362 4.38766 1.45965 -0.000705 0.000705 0.001819 -In 13.17362 1.45965 4.38766 -0.000705 0.001819 0.000705 -In 4.38766 13.17362 1.45965 0.000705 -0.000705 0.001819 -In 1.45965 13.17362 4.38766 0.001819 -0.000705 0.000705 -In 4.38766 1.45965 13.17362 0.000705 0.001819 -0.000705 -In 1.45965 4.38766 13.17362 0.001819 0.000705 -0.000705 -In 16.10266 16.10266 10.24581 -0.000664 -0.000664 0.000956 -In 16.10266 10.24581 16.10266 -0.000664 0.000956 -0.000664 -In 10.24581 16.10266 16.10266 0.000956 -0.000664 -0.000664 -In 16.10266 7.31547 1.45862 -0.000664 -0.000956 0.000664 -In 16.10266 1.45862 7.31547 -0.000664 0.000664 -0.000956 -In 7.31547 16.10266 1.45862 -0.000956 -0.000664 0.000664 -In 1.45862 16.10266 7.31547 0.000664 -0.000664 -0.000956 -In 7.31547 1.45862 16.10266 -0.000956 0.000664 -0.000664 -In 1.45862 7.31547 16.10266 0.000664 -0.000956 -0.000664 -In 10.24581 1.45862 1.45862 0.000956 0.000664 0.000664 -In 1.45862 10.24581 1.45862 0.000664 0.000956 0.000664 -In 1.45862 1.45862 10.24581 0.000664 0.000664 0.000956 -In 16.09821 16.09821 4.38725 0.00056 0.00056 0.000712 -In 16.09821 4.38725 16.09821 0.00056 0.000712 0.00056 -In 16.09821 13.17402 1.46307 0.00056 -0.000712 -0.00056 -In 13.17402 16.09821 1.46307 -0.000712 0.00056 -0.00056 -In 4.38725 16.09821 16.09821 0.000712 0.00056 0.00056 -In 16.09821 1.46307 13.17402 0.00056 -0.00056 -0.000712 -In 13.17402 1.46307 16.09821 -0.000712 -0.00056 0.00056 -In 1.46307 16.09821 13.17402 -0.00056 0.00056 -0.000712 -In 1.46307 13.17402 16.09821 -0.00056 -0.000712 0.00056 -In 4.38725 1.46307 1.46307 0.000712 -0.00056 -0.00056 -In 1.46307 4.38725 1.46307 -0.00056 0.000712 -0.00056 -In 1.46307 1.46307 4.38725 -0.00056 -0.00056 0.000712 -In 16.09868 16.09868 16.09868 0.000259 0.000259 0.000259 -In 16.09868 1.4626 1.4626 0.000259 -0.000259 -0.000259 -In 1.4626 16.09868 1.4626 -0.000259 0.000259 -0.000259 -In 1.4626 1.4626 16.09868 -0.000259 -0.000259 0.000259 -P 8.78064 8.78064 8.78064 0.0 -0.0 0.0 -P 11.79599 8.78064 8.78064 0.003075 -0.0 0.0 -P 8.78064 11.79599 8.78064 0.0 0.003075 0.0 -P 8.78064 8.78064 11.79599 0.0 -0.0 0.003075 -P 8.78064 8.78064 5.76529 0.0 -0.0 -0.003075 -P 8.78064 5.76529 8.78064 0.0 -0.003075 0.0 -P 5.76529 8.78064 8.78064 -0.003075 -0.0 0.0 -P 11.74597 11.74597 11.74597 -0.000272 -0.000272 -0.000272 -P 11.70869 11.70869 5.85259 0.000747 0.000747 -0.000747 -P 11.70869 5.85259 11.70869 0.000747 -0.000747 0.000747 -P 5.85259 11.70869 11.70869 -0.000747 0.000747 0.000747 -P 11.74597 5.8153 5.8153 -0.000272 0.000272 0.000272 -P 5.8153 11.74597 5.8153 0.000272 -0.000272 0.000272 -P 5.8153 5.8153 11.74597 0.000272 0.000272 -0.000272 -P 5.85259 5.85259 5.85259 -0.000747 -0.000747 -0.000747 -P 14.65235 11.72271 8.78237 0.001394 0.000807 -0.000352 -P 14.65235 8.78237 11.72271 0.001394 -0.000352 0.000807 -P 11.72271 14.65235 8.78237 0.000807 0.001394 -0.000352 -P 11.72271 8.78237 14.65235 0.000807 -0.000352 0.001394 -P 8.78237 14.65235 11.72271 -0.000352 0.001394 0.000807 -P 8.78237 11.72271 14.65235 -0.000352 0.000807 0.001394 -P 14.65235 8.77891 5.83856 0.001394 0.000352 -0.000807 -P 14.65235 5.83856 8.77891 0.001394 -0.000807 0.000352 -P 8.77891 14.65235 5.83856 0.000352 0.001394 -0.000807 -P 5.83856 14.65235 8.77891 -0.000807 0.001394 0.000352 -P 8.77891 5.83856 14.65235 0.000352 -0.000807 0.001394 -P 5.83856 8.77891 14.65235 -0.000807 0.000352 0.001394 -P 11.72271 8.77891 2.90892 0.000807 0.000352 -0.001394 -P 8.77891 11.72271 2.90892 0.000352 0.000807 -0.001394 -P 11.72271 2.90892 8.77891 0.000807 -0.001394 0.000352 -P 8.77891 2.90892 11.72271 0.000352 -0.001394 0.000807 -P 2.90892 11.72271 8.77891 -0.001394 0.000807 0.000352 -P 2.90892 8.77891 11.72271 -0.001394 0.000352 0.000807 -P 8.78237 5.83856 2.90892 -0.000352 -0.000807 -0.001394 -P 8.78237 2.90892 5.83856 -0.000352 -0.001394 -0.000807 -P 5.83856 8.78237 2.90892 -0.000807 -0.000352 -0.001394 -P 5.83856 2.90892 8.78237 -0.000807 -0.001394 -0.000352 -P 2.90892 8.78237 5.83856 -0.001394 -0.000352 -0.000807 -P 2.90892 5.83856 8.78237 -0.001394 -0.000807 -0.000352 -P 14.6433 14.6433 11.71371 -0.001587 -0.001587 -0.00095 -P 14.6433 11.71371 14.6433 -0.001587 -0.00095 -0.001587 -P 11.71371 14.6433 14.6433 -0.00095 -0.001587 -0.001587 -P -0.0 8.78064 8.78064 0.0 -0.0 0.0 -P 14.63619 14.63619 5.8498 0.000178 0.000178 -0.000793 -P 14.63619 5.8498 14.63619 0.000178 -0.000793 0.000178 -P 8.78064 -0.0 8.78064 0.0 -0.0 0.0 -P 8.78064 8.78064 0.0 0.0 -0.0 0.0 -P 5.8498 14.63619 14.63619 -0.000793 0.000178 0.000178 -P 14.63619 11.71148 2.92509 0.000178 0.000793 -0.000178 -P 11.71148 14.63619 2.92509 0.000793 0.000178 -0.000178 -P 14.63619 2.92509 11.71148 0.000178 -0.000178 0.000793 -P 11.71148 2.92509 14.63619 0.000793 -0.000178 0.000178 -P 2.92509 14.63619 11.71148 -0.000178 0.000178 0.000793 -P 14.6433 5.84757 2.91798 -0.001587 0.00095 0.001587 -P 2.92509 11.71148 14.63619 -0.000178 0.000793 0.000178 -P 14.6433 2.91798 5.84757 -0.001587 0.001587 0.00095 -P 5.84757 14.6433 2.91798 0.00095 -0.001587 0.001587 -P 2.91798 14.6433 5.84757 0.001587 -0.001587 0.00095 -P 5.84757 2.91798 14.6433 0.00095 0.001587 -0.001587 -P 2.91798 5.84757 14.6433 0.001587 0.00095 -0.001587 -P 11.71371 2.91798 2.91798 -0.00095 0.001587 0.001587 -P 2.91798 11.71371 2.91798 0.001587 -0.00095 0.001587 -P 2.91798 2.91798 11.71371 0.001587 0.001587 -0.00095 -P 5.8498 2.92509 2.92509 -0.000793 -0.000178 -0.000178 -P 2.92509 5.8498 2.92509 -0.000178 -0.000793 -0.000178 -P 2.92509 2.92509 5.8498 -0.000178 -0.000178 -0.000793 -P 0.00072 11.71038 11.71038 0.000515 0.000372 0.000372 -P 11.71038 0.00072 11.71038 0.000372 0.000515 0.000372 -P 11.71038 11.71038 0.00072 0.000372 0.000372 0.000515 -P 17.56056 11.71038 5.8509 -0.000515 0.000372 -0.000372 -P 17.56056 5.8509 11.71038 -0.000515 -0.000372 0.000372 -P 11.71038 17.56056 5.8509 0.000372 -0.000515 -0.000372 -P 11.71038 5.8509 17.56056 0.000372 -0.000372 -0.000515 -P 5.8509 17.56056 11.71038 -0.000372 -0.000515 0.000372 -P 0.00072 5.8509 5.8509 0.000515 -0.000372 -0.000372 -P 5.8509 11.71038 17.56056 -0.000372 0.000372 -0.000515 -P 5.8509 0.00072 5.8509 -0.000372 0.000515 -0.000372 -P 5.8509 5.8509 0.00072 -0.000372 -0.000372 0.000515 -P -0.0 14.6435 8.78064 0.0 0.000975 0.0 -P 14.6435 -0.0 8.78064 0.000975 -0.0 0.0 -P -0.0 8.78064 14.6435 0.0 -0.0 0.000975 -P 14.6435 8.78064 0.0 0.000975 -0.0 0.0 -P 8.78064 -0.0 14.6435 0.0 -0.0 0.000975 -P 8.78064 14.6435 0.0 0.0 0.000975 0.0 -P -0.0 8.78064 2.91777 0.0 -0.0 -0.000975 -P -0.0 2.91777 8.78064 0.0 -0.000975 0.0 -P 8.78064 -0.0 2.91777 0.0 -0.0 -0.000975 -P 2.91777 -0.0 8.78064 -0.000975 -0.0 0.0 -P 8.78064 2.91777 0.0 0.0 -0.000975 0.0 -P 2.91777 8.78064 0.0 -0.000975 -0.0 0.0 -P 0.00065 14.6367 14.6367 -0.000689 3.8e-5 3.8e-5 -P 14.6367 0.00065 14.6367 3.8e-5 -0.000689 3.8e-5 -P 14.6367 14.6367 0.00065 3.8e-5 3.8e-5 -0.000689 -P 17.56062 14.6367 2.92457 0.000689 3.8e-5 -3.8e-5 -P 14.6367 17.56062 2.92457 3.8e-5 0.000689 -3.8e-5 -P 17.56062 2.92457 14.6367 0.000689 -3.8e-5 3.8e-5 -P 14.6367 2.92457 17.56062 3.8e-5 -3.8e-5 0.000689 -P 2.92457 17.56062 14.6367 -3.8e-5 0.000689 3.8e-5 -P 2.92457 14.6367 17.56062 -3.8e-5 3.8e-5 0.000689 -P 0.00065 2.92457 2.92457 -0.000689 -3.8e-5 -3.8e-5 -P 2.92457 0.00065 2.92457 -3.8e-5 -0.000689 -3.8e-5 -P 2.92457 2.92457 0.00065 -3.8e-5 -3.8e-5 -0.000689 -P -0.0 -0.0 11.71283 0.0 -0.0 -0.00031 -P -0.0 11.71283 0.0 0.0 -0.00031 0.0 -P 11.71283 -0.0 0.0 -0.00031 -0.0 0.0 -P -0.0 -0.0 5.84844 0.0 -0.0 0.00031 -P -0.0 5.84844 0.0 0.0 0.00031 0.0 -P 5.84844 -0.0 0.0 0.00031 -0.0 0.0 -P -0.0 -0.0 0.0 0.0 -0.0 0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1046.89601816 stress="-6.4036 -0.0 -0.0 -0.0 -6.4036 0.0 -0.0 0.0 -6.4036" pbc="T T T" -In 10.29394 10.29394 10.29394 -0.001302 -0.001302 -0.001302 -In 10.29394 7.26734 7.26734 -0.001302 0.001302 0.001302 -In 7.26734 10.29394 7.26734 0.001302 -0.001302 0.001302 -In 7.26734 7.26734 10.29394 0.001302 0.001302 -0.001302 -In 13.21292 10.26058 7.30069 0.000196 -0.00035 0.00035 -In 13.21292 7.30069 10.26058 0.000196 0.00035 -0.00035 -In 10.26058 13.21292 7.30069 -0.00035 0.000196 0.00035 -In 10.26058 7.30069 13.21292 -0.00035 0.00035 0.000196 -In 7.30069 13.21292 10.26058 0.00035 0.000196 -0.00035 -In 7.30069 10.26058 13.21292 0.00035 -0.00035 0.000196 -In 10.26058 10.26058 4.34836 -0.00035 -0.00035 -0.000196 -In 10.26058 4.34836 10.26058 -0.00035 -0.000196 -0.00035 -In 4.34836 10.26058 10.26058 -0.000196 -0.00035 -0.00035 -In 7.30069 7.30069 4.34836 0.00035 0.00035 -0.000196 -In 7.30069 4.34836 7.30069 0.00035 -0.000196 0.00035 -In 4.34836 7.30069 7.30069 -0.000196 0.00035 0.00035 -In 13.19018 13.19018 10.23815 -0.001434 -0.001434 -0.002394 -In 13.19018 10.23815 13.19018 -0.001434 -0.002394 -0.001434 -In 10.23815 13.19018 13.19018 -0.002394 -0.001434 -0.001434 -In 13.19018 7.32313 4.3711 -0.001434 0.002394 0.001434 -In 13.19018 4.3711 7.32313 -0.001434 0.001434 0.002394 -In 7.32313 13.19018 4.3711 0.002394 -0.001434 0.001434 -In 4.3711 13.19018 7.32313 0.001434 -0.001434 0.002394 -In 7.32313 4.3711 13.19018 0.002394 0.001434 -0.001434 -In 4.3711 7.32313 13.19018 0.001434 0.002394 -0.001434 -In 10.23815 4.3711 4.3711 -0.002394 0.001434 0.001434 -In 4.3711 10.23815 4.3711 0.001434 -0.002394 0.001434 -In 4.3711 4.3711 10.23815 0.001434 0.001434 -0.002394 -In 16.10185 10.24611 10.24611 9.6e-5 0.00067 0.00067 -In 10.24611 16.10185 10.24611 0.00067 9.6e-5 0.00067 -In 10.24611 10.24611 16.10185 0.00067 0.00067 9.6e-5 -In 16.10185 7.31516 7.31516 9.6e-5 -0.00067 -0.00067 -In 13.1709 13.1709 4.39037 -0.000195 -0.000195 0.000195 -In 13.1709 4.39037 13.1709 -0.000195 0.000195 -0.000195 -In 7.31516 16.10185 7.31516 -0.00067 9.6e-5 -0.00067 -In 7.31516 7.31516 16.10185 -0.00067 -0.00067 9.6e-5 -In 4.39037 13.1709 13.1709 0.000195 -0.000195 -0.000195 -In 10.24611 7.31516 1.45942 0.00067 -0.00067 -9.6e-5 -In 7.31516 10.24611 1.45942 -0.00067 0.00067 -9.6e-5 -In 10.24611 1.45942 7.31516 0.00067 -9.6e-5 -0.00067 -In 7.31516 1.45942 10.24611 -0.00067 -9.6e-5 0.00067 -In 1.45942 10.24611 7.31516 -9.6e-5 0.00067 -0.00067 -In 1.45942 7.31516 10.24611 -9.6e-5 -0.00067 0.00067 -In 4.39037 4.39037 4.39037 0.000195 0.000195 0.000195 -In 16.10648 13.18288 7.31323 0.000359 0.000796 0.000766 -In 13.18288 16.10648 7.31323 0.000796 0.000359 0.000766 -In 16.10648 7.31323 13.18288 0.000359 0.000766 0.000796 -In 13.18288 7.31323 16.10648 0.000796 0.000766 0.000359 -In 7.31323 16.10648 13.18288 0.000766 0.000359 0.000796 -In 7.31323 13.18288 16.10648 0.000766 0.000796 0.000359 -In 16.10648 10.24805 4.37839 0.000359 -0.000766 -0.000796 -In 16.10648 4.37839 10.24805 0.000359 -0.000796 -0.000766 -In 10.24805 16.10648 4.37839 -0.000766 0.000359 -0.000796 -In 10.24805 4.37839 16.10648 -0.000766 -0.000796 0.000359 -In 4.37839 16.10648 10.24805 -0.000796 0.000359 -0.000766 -In 4.37839 10.24805 16.10648 -0.000796 -0.000766 0.000359 -In 13.18288 10.24805 1.45479 0.000796 -0.000766 -0.000359 -In 10.24805 13.18288 1.45479 -0.000766 0.000796 -0.000359 -In 13.18288 1.45479 10.24805 0.000796 -0.000359 -0.000766 -In 10.24805 1.45479 13.18288 -0.000766 -0.000359 0.000796 -In 1.45479 13.18288 10.24805 -0.000359 0.000796 -0.000766 -In 1.45479 10.24805 13.18288 -0.000359 -0.000766 0.000796 -In 7.31323 4.37839 1.45479 0.000766 -0.000796 -0.000359 -In 7.31323 1.45479 4.37839 0.000766 -0.000359 -0.000796 -In 4.37839 7.31323 1.45479 -0.000796 0.000766 -0.000359 -In 4.37839 1.45479 7.31323 -0.000796 -0.000359 0.000766 -In 1.45479 7.31323 4.37839 -0.000359 0.000766 -0.000796 -In 1.45479 4.37839 7.31323 -0.000359 -0.000796 0.000766 -In 16.10157 13.17364 13.17364 -0.002558 -0.001317 -0.001317 -In 13.17364 16.10157 13.17364 -0.001317 -0.002558 -0.001317 -In 13.17364 13.17364 16.10157 -0.001317 -0.001317 -0.002558 -In 16.10157 4.38764 4.38764 -0.002558 0.001317 0.001317 -In 4.38764 16.10157 4.38764 0.001317 -0.002558 0.001317 -In 4.38764 4.38764 16.10157 0.001317 0.001317 -0.002558 -In 13.17364 4.38764 1.45971 -0.001317 0.001317 0.002558 -In 13.17364 1.45971 4.38764 -0.001317 0.002558 0.001317 -In 4.38764 13.17364 1.45971 0.001317 -0.001317 0.002558 -In 1.45971 13.17364 4.38764 0.002558 -0.001317 0.001317 -In 4.38764 1.45971 13.17364 0.001317 0.002558 -0.001317 -In 1.45971 4.38764 13.17364 0.002558 0.001317 -0.001317 -In 16.10251 16.10251 10.24597 0.000275 0.000275 -0.000502 -In 16.10251 10.24597 16.10251 0.000275 -0.000502 0.000275 -In 10.24597 16.10251 16.10251 -0.000502 0.000275 0.000275 -In 16.10251 7.3153 1.45877 0.000275 0.000502 -0.000275 -In 16.10251 1.45877 7.3153 0.000275 -0.000275 0.000502 -In 7.3153 16.10251 1.45877 0.000502 0.000275 -0.000275 -In 1.45877 16.10251 7.3153 -0.000275 0.000275 0.000502 -In 7.3153 1.45877 16.10251 0.000502 -0.000275 0.000275 -In 1.45877 7.3153 16.10251 -0.000275 0.000502 0.000275 -In 10.24597 1.45877 1.45877 -0.000502 -0.000275 -0.000275 -In 1.45877 10.24597 1.45877 -0.000275 -0.000502 -0.000275 -In 1.45877 1.45877 10.24597 -0.000275 -0.000275 -0.000502 -In 16.0982 16.0982 4.38719 0.000888 0.000888 0.00121 -In 16.0982 4.38719 16.0982 0.000888 0.00121 0.000888 -In 16.0982 13.17409 1.46308 0.000888 -0.00121 -0.000888 -In 13.17409 16.0982 1.46308 -0.00121 0.000888 -0.000888 -In 4.38719 16.0982 16.0982 0.00121 0.000888 0.000888 -In 16.0982 1.46308 13.17409 0.000888 -0.000888 -0.00121 -In 13.17409 1.46308 16.0982 -0.00121 -0.000888 0.000888 -In 1.46308 16.0982 13.17409 -0.000888 0.000888 -0.00121 -In 1.46308 13.17409 16.0982 -0.000888 -0.00121 0.000888 -In 4.38719 1.46308 1.46308 0.00121 -0.000888 -0.000888 -In 1.46308 4.38719 1.46308 -0.000888 0.00121 -0.000888 -In 1.46308 1.46308 4.38719 -0.000888 -0.000888 0.00121 -In 16.0987 16.0987 16.0987 0.000144 0.000144 0.000144 -In 16.0987 1.46258 1.46258 0.000144 -0.000144 -0.000144 -In 1.46258 16.0987 1.46258 -0.000144 0.000144 -0.000144 -In 1.46258 1.46258 16.0987 -0.000144 -0.000144 0.000144 -P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 -P 11.79631 8.78064 8.78064 0.003213 0.0 -0.0 -P 8.78064 11.79631 8.78064 -0.0 0.003213 -0.0 -P 8.78064 8.78064 11.79631 -0.0 0.0 0.003213 -P 8.78064 8.78064 5.76497 -0.0 0.0 -0.003213 -P 8.78064 5.76497 8.78064 -0.0 -0.003213 -0.0 -P 5.76497 8.78064 8.78064 -0.003213 0.0 -0.0 -P 11.74602 11.74602 11.74602 -0.000846 -0.000846 -0.000846 -P 11.70867 11.70867 5.8526 0.001401 0.001401 -0.001401 -P 11.70867 5.8526 11.70867 0.001401 -0.001401 0.001401 -P 5.8526 11.70867 11.70867 -0.001401 0.001401 0.001401 -P 11.74602 5.81525 5.81525 -0.000846 0.000846 0.000846 -P 5.81525 11.74602 5.81525 0.000846 -0.000846 0.000846 -P 5.81525 5.81525 11.74602 0.000846 0.000846 -0.000846 -P 5.8526 5.8526 5.8526 -0.001401 -0.001401 -0.001401 -P 14.65233 11.72277 8.78237 0.002788 0.000856 -0.000557 -P 14.65233 8.78237 11.72277 0.002788 -0.000557 0.000856 -P 11.72277 14.65233 8.78237 0.000856 0.002788 -0.000557 -P 11.72277 8.78237 14.65233 0.000856 -0.000557 0.002788 -P 8.78237 14.65233 11.72277 -0.000557 0.002788 0.000856 -P 8.78237 11.72277 14.65233 -0.000557 0.000856 0.002788 -P 14.65233 8.77891 5.8385 0.002788 0.000557 -0.000856 -P 14.65233 5.8385 8.77891 0.002788 -0.000856 0.000557 -P 8.77891 14.65233 5.8385 0.000557 0.002788 -0.000856 -P 5.8385 14.65233 8.77891 -0.000856 0.002788 0.000557 -P 8.77891 5.8385 14.65233 0.000557 -0.000856 0.002788 -P 5.8385 8.77891 14.65233 -0.000856 0.000557 0.002788 -P 11.72277 8.77891 2.90895 0.000856 0.000557 -0.002788 -P 8.77891 11.72277 2.90895 0.000557 0.000856 -0.002788 -P 11.72277 2.90895 8.77891 0.000856 -0.002788 0.000557 -P 8.77891 2.90895 11.72277 0.000557 -0.002788 0.000856 -P 2.90895 11.72277 8.77891 -0.002788 0.000856 0.000557 -P 2.90895 8.77891 11.72277 -0.002788 0.000557 0.000856 -P 8.78237 5.8385 2.90895 -0.000557 -0.000856 -0.002788 -P 8.78237 2.90895 5.8385 -0.000557 -0.002788 -0.000856 -P 5.8385 8.78237 2.90895 -0.000856 -0.000557 -0.002788 -P 5.8385 2.90895 8.78237 -0.000856 -0.002788 -0.000557 -P 2.90895 8.78237 5.8385 -0.002788 -0.000557 -0.000856 -P 2.90895 5.8385 8.78237 -0.002788 -0.000856 -0.000557 -P 14.64317 14.64317 11.71339 -0.001801 -0.001801 0.00226 -P 14.64317 11.71339 14.64317 -0.001801 0.00226 -0.001801 -P 11.71339 14.64317 14.64317 0.00226 -0.001801 -0.001801 -P -0.0 8.78064 8.78064 -0.0 0.0 -0.0 -P 14.6362 14.6362 5.84982 0.000157 0.000157 -0.00156 -P 14.6362 5.84982 14.6362 0.000157 -0.00156 0.000157 -P 8.78064 -0.0 8.78064 -0.0 0.0 -0.0 -P 8.78064 8.78064 0.0 -0.0 0.0 -0.0 -P 5.84982 14.6362 14.6362 -0.00156 0.000157 0.000157 -P 14.6362 11.71146 2.92508 0.000157 0.00156 -0.000157 -P 11.71146 14.6362 2.92508 0.00156 0.000157 -0.000157 -P 14.6362 2.92508 11.71146 0.000157 -0.000157 0.00156 -P 11.71146 2.92508 14.6362 0.00156 -0.000157 0.000157 -P 2.92508 14.6362 11.71146 -0.000157 0.000157 0.00156 -P 14.64317 5.84788 2.91811 -0.001801 -0.00226 0.001801 -P 2.92508 11.71146 14.6362 -0.000157 0.00156 0.000157 -P 14.64317 2.91811 5.84788 -0.001801 0.001801 -0.00226 -P 5.84788 14.64317 2.91811 -0.00226 -0.001801 0.001801 -P 2.91811 14.64317 5.84788 0.001801 -0.001801 -0.00226 -P 5.84788 2.91811 14.64317 -0.00226 0.001801 -0.001801 -P 2.91811 5.84788 14.64317 0.001801 -0.00226 -0.001801 -P 11.71339 2.91811 2.91811 0.00226 0.001801 0.001801 -P 2.91811 11.71339 2.91811 0.001801 0.00226 0.001801 -P 2.91811 2.91811 11.71339 0.001801 0.001801 0.00226 -P 5.84982 2.92508 2.92508 -0.00156 -0.000157 -0.000157 -P 2.92508 5.84982 2.92508 -0.000157 -0.00156 -0.000157 -P 2.92508 2.92508 5.84982 -0.000157 -0.000157 -0.00156 -P 0.00082 11.71039 11.71039 -0.000333 0.000609 0.000609 -P 11.71039 0.00082 11.71039 0.000609 -0.000333 0.000609 -P 11.71039 11.71039 0.00082 0.000609 0.000609 -0.000333 -P 17.56045 11.71039 5.85088 0.000333 0.000609 -0.000609 -P 17.56045 5.85088 11.71039 0.000333 -0.000609 0.000609 -P 11.71039 17.56045 5.85088 0.000609 0.000333 -0.000609 -P 11.71039 5.85088 17.56045 0.000609 -0.000609 0.000333 -P 5.85088 17.56045 11.71039 -0.000609 0.000333 0.000609 -P 0.00082 5.85088 5.85088 -0.000333 -0.000609 -0.000609 -P 5.85088 11.71039 17.56045 -0.000609 0.000609 0.000333 -P 5.85088 0.00082 5.85088 -0.000609 -0.000333 -0.000609 -P 5.85088 5.85088 0.00082 -0.000609 -0.000609 -0.000333 -P -0.0 14.64354 8.78064 -0.0 0.001301 -0.0 -P 14.64354 -0.0 8.78064 0.001301 0.0 -0.0 -P -0.0 8.78064 14.64354 -0.0 0.0 0.001301 -P 14.64354 8.78064 0.0 0.001301 0.0 -0.0 -P 8.78064 -0.0 14.64354 -0.0 0.0 0.001301 -P 8.78064 14.64354 0.0 -0.0 0.001301 -0.0 -P -0.0 8.78064 2.91773 -0.0 0.0 -0.001301 -P -0.0 2.91773 8.78064 -0.0 -0.001301 -0.0 -P 8.78064 -0.0 2.91773 -0.0 0.0 -0.001301 -P 2.91773 -0.0 8.78064 -0.001301 0.0 -0.0 -P 8.78064 2.91773 0.0 -0.0 -0.001301 -0.0 -P 2.91773 8.78064 0.0 -0.001301 0.0 -0.0 -P 0.00063 14.63668 14.63668 -0.000933 0.000369 0.000369 -P 14.63668 0.00063 14.63668 0.000369 -0.000933 0.000369 -P 14.63668 14.63668 0.00063 0.000369 0.000369 -0.000933 -P 17.56064 14.63668 2.9246 0.000933 0.000369 -0.000369 -P 14.63668 17.56064 2.9246 0.000369 0.000933 -0.000369 -P 17.56064 2.9246 14.63668 0.000933 -0.000369 0.000369 -P 14.63668 2.9246 17.56064 0.000369 -0.000369 0.000933 -P 2.9246 17.56064 14.63668 -0.000369 0.000933 0.000369 -P 2.9246 14.63668 17.56064 -0.000369 0.000369 0.000933 -P 0.00063 2.9246 2.9246 -0.000933 -0.000369 -0.000369 -P 2.9246 0.00063 2.9246 -0.000369 -0.000933 -0.000369 -P 2.9246 2.9246 0.00063 -0.000369 -0.000369 -0.000933 -P -0.0 -0.0 11.71274 -0.0 0.0 0.000891 -P -0.0 11.71274 0.0 -0.0 0.000891 -0.0 -P 11.71274 -0.0 0.0 0.000891 0.0 -0.0 -P -0.0 -0.0 5.84854 -0.0 0.0 -0.000891 -P -0.0 5.84854 0.0 -0.0 -0.000891 -0.0 -P 5.84854 -0.0 0.0 -0.000891 0.0 -0.0 -P -0.0 -0.0 0.0 -0.0 0.0 -0.0 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96288709 stress="-6.8942 0.67487 0.0 0.67487 -6.8942 0.0 0.0 0.0 -5.60391" pbc="T T T" -In 11.78362 8.79208 8.70727 -0.010175 -0.013303 -0.011473 -In 8.79208 11.78362 8.70727 -0.013303 -0.010175 -0.011473 -In 8.78064 8.78064 12.18903 -0.0 -0.0 0.114323 -In 8.78064 8.78064 5.85595 -0.0 -0.0 0.000772 -In 8.76919 5.77766 8.70727 0.013303 0.010175 -0.011473 -In 5.77766 8.76919 8.70727 0.010175 0.013303 -0.011473 -In 11.76934 11.76934 11.76058 0.007116 0.007116 0.004353 -In 11.71939 11.71939 5.82429 -0.002331 -0.002331 -0.001556 -In 11.67905 5.88222 11.6709 0.010516 -0.010516 0.02117 -In 5.88222 11.67905 11.6709 -0.010516 0.010516 0.02117 -In 11.70252 5.85875 5.82257 0.005683 -0.005683 0.001666 -In 5.85875 11.70252 5.82257 -0.005683 0.005683 0.001666 -In 5.79193 5.79193 11.76058 -0.007116 -0.007116 0.004353 -In 5.84188 5.84188 5.82429 0.002331 0.002331 -0.001556 -In 14.63524 11.70918 8.76694 0.00129 0.001515 0.005646 -In 14.63929 8.78554 11.70548 -0.002803 0.002755 0.002833 -In 11.70918 14.63524 8.76694 0.001515 0.00129 0.005646 -In 11.76534 8.80205 14.72289 -0.002703 0.008873 -0.002627 -In 8.78554 14.63929 11.70548 0.002755 -0.002803 0.002833 -In 8.80205 11.76534 14.72289 0.008873 -0.002703 -0.002627 -In 14.67278 8.77993 5.80565 0.003648 -0.012634 -0.002022 -In 14.6275 5.85341 8.77044 -5.8e-5 0.002787 -0.000349 -In 8.77993 14.67278 5.80565 -0.012634 0.003648 -0.002022 -In 5.85341 14.6275 8.77044 0.002787 -5.8e-5 -0.000349 -In 8.75923 5.79593 14.72289 -0.008873 0.002703 -0.002627 -In 5.79593 8.75923 14.72289 0.002703 -0.008873 -0.002627 -In 11.71544 8.78331 2.92869 -0.001388 -0.000594 -0.002756 -In 8.78331 11.71544 2.92869 -0.000594 -0.001388 -0.002756 -In 11.70787 2.93377 8.77044 -0.002787 5.8e-5 -0.000349 -In 8.77574 2.92198 11.70548 -0.002755 0.002803 0.002833 -In 2.93377 11.70787 8.77044 5.8e-5 -0.002787 -0.000349 -In 2.92198 8.77574 11.70548 0.002803 -0.002755 0.002833 -In 8.77797 5.84583 2.92869 0.000594 0.001388 -0.002756 -In 8.78134 2.88849 5.80565 0.012634 -0.003648 -0.002022 -In 5.84583 8.77797 2.92869 0.001388 0.000594 -0.002756 -In 5.8521 2.92604 8.76694 -0.001515 -0.00129 0.005646 -In 2.88849 8.78134 5.80565 -0.003648 0.012634 -0.002022 -In 2.92604 5.8521 8.76694 -0.00129 -0.001515 0.005646 -In 14.65589 14.65589 11.69689 -0.001881 -0.001881 0.008938 -In 14.65049 11.71751 14.64165 -0.005133 0.00023 -0.003872 -In 11.71751 14.65049 14.64165 0.00023 -0.005133 -0.003872 -In 0.0 8.78064 8.77266 -0.0 -0.0 0.002103 -In 14.63982 14.63982 5.8492 -0.000418 -0.000418 0.000172 -In 14.63219 5.84922 14.61881 -0.002353 5.2e-5 -0.000469 -In 8.78064 0.0 8.77266 -0.0 -0.0 0.002103 -In 8.78064 8.78064 0.02504 -0.0 -0.0 -0.005172 -In 5.84922 14.63219 14.61881 5.2e-5 -0.002353 -0.000469 -In 14.64933 11.71898 2.91831 -0.002799 -0.002757 -0.002691 -In 11.71898 14.64933 2.91831 -0.002757 -0.002799 -0.002691 -In 14.62456 2.93672 11.70143 -2.3e-5 2.3e-5 0.004221 -In 11.71205 2.92909 14.61881 -5.2e-5 0.002353 -0.000469 -In 2.93672 14.62456 11.70143 2.3e-5 -2.3e-5 0.004221 -In 14.64284 5.84531 2.91705 0.000389 3.2e-5 0.001468 -In 2.92909 11.71205 14.61881 0.002353 -5.2e-5 -0.000469 -In 14.63284 2.92843 5.85003 -0.000989 0.000989 0.000616 -In 5.84531 14.64284 2.91705 3.2e-5 0.000389 0.001468 -In 2.92843 14.63284 5.85003 0.000989 -0.000989 0.000616 -In 5.84376 2.91079 14.64165 -0.00023 0.005133 -0.003872 -In 2.91079 5.84376 14.64165 0.005133 -0.00023 -0.003872 -In 11.71597 2.91844 2.91705 -3.2e-5 -0.000389 0.001468 -In 2.91844 11.71597 2.91705 -0.000389 -3.2e-5 0.001468 -In 2.90538 2.90538 11.69689 0.001881 0.001881 0.008938 -In 5.8423 2.91195 2.91831 0.002757 0.002799 -0.002691 -In 2.91195 5.8423 2.91831 0.002799 0.002757 -0.002691 -In 2.92145 2.92145 5.8492 0.000418 0.000418 0.000172 -In 0.00069 11.70842 11.6987 -0.000307 0.000646 0.003042 -In 11.70842 0.00069 11.6987 0.000646 -0.000307 0.003042 -In 11.72545 11.72545 0.02125 -0.001803 -0.001803 -0.004573 -In 0.00352 11.71427 5.85195 0.001647 -0.002431 0.000515 -In 17.56059 5.85285 11.6987 0.000307 -0.000646 0.003042 -In 11.71427 0.00352 5.85195 -0.002431 0.001647 0.000515 -In 11.71276 5.84851 0.01404 -0.001627 0.001627 -0.005159 -In 5.85285 17.56059 11.6987 -0.000646 0.000307 0.003042 -In 17.55776 5.84701 5.85195 -0.001647 0.002431 0.000515 -In 5.84851 11.71276 0.01404 0.001627 -0.001627 -0.005159 -In 5.84701 17.55776 5.85195 0.002431 -0.001647 0.000515 -In 5.83583 5.83583 0.02125 0.001803 0.001803 -0.004573 -In 0.00636 14.63551 8.77402 -6.2e-5 0.000559 0.002949 -In 14.63551 0.00636 8.77402 0.000559 -6.2e-5 0.002949 -In 0.0 8.78064 14.63059 -0.0 -0.0 -0.000347 -In 14.65696 8.78655 0.01612 -0.00307 0.006039 -0.002442 -In 8.78064 0.0 14.63059 -0.0 -0.0 -0.000347 -In 8.78655 14.65696 0.01612 0.006039 -0.00307 -0.002442 -In 0.0 8.78064 2.9043 -0.0 -0.0 0.000677 -In 17.55491 2.92577 8.77402 6.2e-5 -0.000559 0.002949 -In 8.78064 0.0 2.9043 -0.0 -0.0 0.000677 -In 2.92577 17.55491 8.77402 -0.000559 6.2e-5 0.002949 -In 8.77473 2.90431 0.01612 -0.006039 0.00307 -0.002442 -In 2.90431 8.77473 0.01612 0.00307 -0.006039 -0.002442 -In 0.00407 14.63813 14.62387 -0.002387 0.001311 -0.000387 -In 14.63813 0.00407 14.62387 0.001311 -0.002387 -0.000387 -In 14.64383 14.64383 17.5539 -0.001719 -0.001719 -0.000982 -In 0.00253 14.63834 2.92167 0.000157 -0.000592 -3.4e-5 -In 14.63834 0.00253 2.92167 -0.000592 0.000157 -3.4e-5 -In 17.5572 2.92314 14.62387 0.002387 -0.001311 -0.000387 -In 14.63771 2.92357 17.5496 0.000312 -0.000312 0.001556 -In 2.92314 17.5572 14.62387 -0.001311 0.002387 -0.000387 -In 2.92357 14.63771 17.5496 -0.000312 0.000312 0.001556 -In 17.55874 2.92293 2.92167 -0.000157 0.000592 -3.4e-5 -In 2.92293 17.55874 2.92167 0.000592 -0.000157 -3.4e-5 -In 2.91744 2.91744 17.5539 0.001719 0.001719 -0.000982 -In 0.0 0.0 11.7016 -0.0 -0.0 0.005266 -In 0.00712 11.71561 17.54907 -0.001783 0.000957 0.000612 -In 11.71561 0.00712 17.54907 0.000957 -0.001783 0.000612 -In 0.0 0.0 5.8493 -0.0 -0.0 0.001304 -In 17.55415 5.84567 17.54907 0.001783 -0.000957 0.000612 -In 5.84567 17.55415 17.54907 -0.000957 0.001783 0.000612 -In 0.0 0.0 17.55372 -0.0 -0.0 -0.001459 -P 8.78064 8.78064 9.81145 -0.0 -0.0 -0.040285 -P 10.46206 10.46206 10.0583 -0.024142 -0.024142 -0.016476 -P 10.2553 7.30597 7.30301 -0.007835 0.007835 0.013006 -P 7.30597 10.2553 7.30301 0.007835 -0.007835 0.013006 -P 7.09922 7.09922 10.0583 0.024142 0.024142 -0.016476 -P 13.2279 10.25983 7.2413 -0.006345 0.011817 0.005214 -P 13.17209 7.33214 10.23682 -0.001928 0.001197 -0.004748 -P 10.25983 13.2279 7.2413 0.011817 -0.006345 0.005214 -P 10.32259 7.23868 13.34818 -0.004564 0.004564 -0.019232 -P 7.33214 13.17209 10.23682 0.001197 -0.001928 -0.004748 -P 7.23868 10.32259 13.34818 0.004564 -0.004564 -0.019232 -P 10.24406 10.24406 4.38559 0.000726 0.000726 0.001526 -P 10.22914 4.38919 10.23682 -0.001197 0.001928 -0.004748 -P 4.38919 10.22914 10.23682 0.001928 -0.001197 -0.004748 -P 7.31721 7.31721 4.38559 -0.000726 -0.000726 0.001526 -P 7.30144 4.33337 7.2413 -0.011817 0.006345 0.005214 -P 4.33337 7.30144 7.2413 0.006345 -0.011817 0.005214 -P 13.19877 13.19877 10.23655 -0.00471 -0.00471 -0.008563 -P 13.18576 10.24042 13.19416 -0.00146 0.000877 -0.000705 -P 10.24042 13.18576 13.19416 0.000877 -0.00146 -0.000705 -P 13.1871 7.31182 4.37094 -0.002908 0.003453 0.004267 -P 13.16466 4.39662 7.30115 -0.001864 0.001864 -0.001001 -P 7.31182 13.1871 4.37094 0.003453 -0.002908 0.004267 -P 4.39662 13.16466 7.30115 0.001864 -0.001864 -0.001001 -P 7.32086 4.37552 13.19416 -0.000877 0.00146 -0.000705 -P 4.37552 7.32086 13.19416 0.00146 -0.000877 -0.000705 -P 10.24946 4.37417 4.37094 -0.003453 0.002908 0.004267 -P 4.37417 10.24946 4.37094 0.002908 -0.003453 0.004267 -P 4.36251 4.36251 10.23655 0.00471 0.00471 -0.008563 -P 16.09628 10.2465 10.23633 -0.000473 -0.001012 -0.003399 -P 10.2465 16.09628 10.23633 -0.001012 -0.000473 -0.003399 -P 10.25355 10.25355 16.13697 -0.000708 -0.000708 0.000209 -P 16.09785 7.3169 7.30969 -0.002422 0.002226 -0.002306 -P 13.18513 13.18513 4.37119 0.001369 0.001369 0.001078 -P 13.14966 4.41161 13.14714 0.004415 -0.004415 0.002843 -P 7.3169 16.09785 7.30969 0.002226 -0.002422 -0.002306 -P 7.30773 7.30773 16.13697 0.000708 0.000708 0.000209 -P 4.41161 13.14966 13.14714 -0.004415 0.004415 0.002843 -P 10.24854 7.31274 1.47164 0.000526 -0.000526 0.00269 -P 7.31274 10.24854 1.47164 -0.000526 0.000526 0.00269 -P 10.24438 1.46343 7.30969 -0.002226 0.002422 -0.002306 -P 7.31477 1.46499 10.23633 0.001012 0.000473 -0.003399 -P 1.46343 10.24438 7.30969 0.002422 -0.002226 -0.002306 -P 1.46499 7.31477 10.23633 0.000473 0.001012 -0.003399 -P 4.37614 4.37614 4.37119 -0.001369 -0.001369 0.001078 -P 16.10193 13.17747 7.31298 -0.001002 4.2e-5 -0.00344 -P 13.17747 16.10193 7.31298 4.2e-5 -0.001002 -0.00344 -P 16.09944 7.31766 13.16545 0.000942 -0.00161 -0.001117 -P 13.20878 7.30239 16.1338 -0.000922 -0.006272 -0.000829 -P 7.31766 16.09944 13.16545 -0.00161 0.000942 -0.001117 -P 7.30239 13.20878 16.1338 -0.006272 -0.000922 -0.000829 -P 16.1247 10.25581 4.36357 -0.00273 0.001543 0.002104 -P 16.09325 4.3932 10.23618 -0.00087 0.000916 -0.001664 -P 10.25581 16.1247 4.36357 0.001543 -0.00273 0.002104 -P 10.25889 4.35249 16.1338 0.006272 0.000922 -0.000829 -P 4.3932 16.09325 10.23618 0.000916 -0.00087 -0.001664 -P 4.35249 10.25889 16.1338 0.000922 0.006272 -0.000829 -P 13.18294 10.24782 1.46852 0.001277 -0.001003 0.00156 -P 10.24782 13.18294 1.46852 -0.001003 0.001277 0.00156 -P 13.16807 1.46803 10.23618 -0.000916 0.00087 -0.001664 -P 10.24361 1.46183 13.16545 0.00161 -0.000942 -0.001117 -P 1.46803 13.16807 10.23618 0.00087 -0.000916 -0.001664 -P 1.46183 10.24361 13.16545 -0.000942 0.00161 -0.001117 -P 7.31346 4.37833 1.46852 0.001003 -0.001277 0.00156 -P 7.30547 1.43658 4.36357 -0.001543 0.00273 0.002104 -P 4.37833 7.31346 1.46852 -0.001277 0.001003 0.00156 -P 4.38381 1.45934 7.31298 -4.2e-5 0.001002 -0.00344 -P 1.43658 7.30547 4.36357 0.00273 -0.001543 0.002104 -P 1.45934 4.38381 7.31298 0.001002 -4.2e-5 -0.00344 -P 16.10197 13.17564 13.16298 -0.000951 -9.8e-5 -0.002333 -P 13.17564 16.10197 13.16298 -9.8e-5 -0.000951 -0.002333 -P 13.17768 13.17768 16.09778 0.000316 0.000316 0.00074 -P 16.09866 4.38503 4.38636 0.000111 -0.000582 -0.00164 -P 4.38503 16.09866 4.38636 -0.000582 0.000111 -0.00164 -P 4.3836 4.3836 16.09778 -0.000316 -0.000316 0.00074 -P 13.18112 4.38015 1.4595 0.000177 -0.000177 0.000289 -P 13.17624 1.46261 4.38636 0.000582 -0.000111 -0.00164 -P 4.38015 13.18112 1.4595 -0.000177 0.000177 0.000289 -P 1.46261 13.17624 4.38636 -0.000111 0.000582 -0.00164 -P 4.38564 1.4593 13.16298 9.8e-5 0.000951 -0.002333 -P 1.4593 4.38564 13.16298 0.000951 9.8e-5 -0.002333 -P 16.10938 16.10938 10.2304 -0.001242 -0.001242 -0.003031 -P 16.10592 10.2461 16.09774 -0.00061 -0.002298 0.000959 -P 10.2461 16.10592 16.09774 -0.002298 -0.00061 0.000959 -P 16.10578 7.30804 1.45835 0.000972 -0.001516 0.001502 -P 16.0968 1.46447 7.30911 0.000636 -0.000636 -0.001984 -P 7.30804 16.10578 1.45835 -0.001516 0.000972 0.001502 -P 1.46447 16.0968 7.30911 -0.000636 0.000636 -0.001984 -P 7.31517 1.45535 16.09774 0.002298 0.00061 0.000959 -P 1.45535 7.31517 16.09774 0.00061 0.002298 0.000959 -P 10.25323 1.45549 1.45835 0.001516 -0.000972 0.001502 -P 1.45549 10.25323 1.45835 -0.000972 0.001516 0.001502 -P 1.4519 1.4519 10.2304 0.001242 0.001242 -0.003031 -P 16.10071 16.10071 4.38359 -8.1e-5 -8.1e-5 -0.001888 -P 16.0938 4.38613 16.0826 -0.000783 0.000635 5.9e-5 -P 16.10715 13.17898 1.45004 0.000603 0.000601 0.000205 -P 13.17898 16.10715 1.45004 0.000601 0.000603 0.000205 -P 4.38613 16.0938 16.0826 0.000635 -0.000783 5.9e-5 -P 16.09369 1.46759 13.15702 -0.000356 0.000356 -0.001275 -P 13.17514 1.46748 16.0826 -0.000635 0.000783 5.9e-5 -P 1.46759 16.09369 13.15702 0.000356 -0.000356 -0.001275 -P 1.46748 13.17514 16.0826 0.000783 -0.000635 5.9e-5 -P 4.3823 1.45412 1.45004 -0.000601 -0.000603 0.000205 -P 1.45412 4.3823 1.45004 -0.000603 -0.000601 0.000205 -P 1.46056 1.46056 4.38359 8.1e-5 8.1e-5 -0.001888 -P 16.10208 16.10208 16.08474 0.000389 0.000389 -0.001632 -P 16.09858 1.46269 1.45447 6.2e-5 -6.2e-5 -0.00079 -P 1.46269 16.09858 1.45447 -6.2e-5 6.2e-5 -0.00079 -P 1.45919 1.45919 16.08474 -0.000389 -0.000389 -0.001632 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96362118 stress="-6.87803 0.65194 0.0 0.65194 -6.87803 0.0 0.0 0.0 -5.64695" pbc="T T T" -In 11.78313 8.79144 8.70671 -0.004997 -0.007612 -0.007911 -In 8.79144 11.78313 8.70671 -0.007612 -0.004997 -0.007911 -In 8.78064 8.78064 12.19454 -0.0 -0.0 0.010464 -In 8.78064 8.78064 5.85598 -0.0 -0.0 -0.000515 -In 8.76983 5.77815 8.70671 0.007612 0.004997 -0.007911 -In 5.77815 8.76983 8.70671 0.004997 0.007612 -0.007911 -In 11.76968 11.76968 11.76079 -0.000464 -0.000464 -0.006715 -In 11.71928 11.71928 5.82421 -0.000736 -0.000736 -0.001788 -In 11.67956 5.88172 11.67192 0.009806 -0.009806 0.00723 -In 5.88172 11.67956 11.67192 -0.009806 0.009806 0.00723 -In 11.7028 5.85848 5.82265 0.000175 -0.000175 0.003811 -In 5.85848 11.7028 5.82265 -0.000175 0.000175 0.003811 -In 5.79159 5.79159 11.76079 0.000464 0.000464 -0.006715 -In 5.84199 5.84199 5.82421 0.000736 0.000736 -0.001788 -In 14.6353 11.70925 8.76722 0.001373 0.000967 0.001938 -In 14.63916 8.78567 11.70562 -0.00199 0.000524 -0.000611 -In 11.70925 14.6353 8.76722 0.000967 0.001373 0.001938 -In 11.76521 8.80248 14.72276 -0.000597 0.003254 -0.000943 -In 8.78567 14.63916 11.70562 0.000524 -0.00199 -0.000611 -In 8.80248 11.76521 14.72276 0.003254 -0.000597 -0.000943 -In 14.67296 8.77932 5.80555 -0.001083 -0.003119 0.001432 -In 14.6275 5.85354 8.77042 -0.000587 0.002445 -0.000181 -In 8.77932 14.67296 5.80555 -0.003119 -0.001083 0.001432 -In 5.85354 14.6275 8.77042 0.002445 -0.000587 -0.000181 -In 8.7588 5.79606 14.72276 -0.003254 0.000597 -0.000943 -In 5.79606 8.7588 14.72276 0.000597 -0.003254 -0.000943 -In 11.71538 8.78328 2.92855 -0.001089 0.000171 -0.000526 -In 8.78328 11.71538 2.92855 0.000171 -0.001089 -0.000526 -In 11.70773 2.93378 8.77042 -0.002445 0.000587 -0.000181 -In 8.7756 2.92212 11.70562 -0.000524 0.00199 -0.000611 -In 2.93378 11.70773 8.77042 0.000587 -0.002445 -0.000181 -In 2.92212 8.7756 11.70562 0.00199 -0.000524 -0.000611 -In 8.778 5.8459 2.92855 -0.000171 0.001089 -0.000526 -In 8.78195 2.88832 5.80555 0.003119 0.001083 0.001432 -In 5.8459 8.778 2.92855 0.001089 -0.000171 -0.000526 -In 5.85202 2.92598 8.76722 -0.000967 -0.001373 0.001938 -In 2.88832 8.78195 5.80555 0.001083 0.003119 0.001432 -In 2.92598 5.85202 8.76722 -0.001373 -0.000967 0.001938 -In 14.6558 14.6558 11.69732 -0.002589 -0.002589 0.002395 -In 14.65024 11.71752 14.64146 -0.002294 -9.5e-5 -0.001521 -In 11.71752 14.65024 14.64146 -9.5e-5 -0.002294 -0.001521 -In -0.0 8.78064 8.77276 -0.0 -0.0 3.0e-5 -In 14.6398 14.6398 5.84921 -7.8e-5 -7.8e-5 -0.000525 -In 14.63207 5.84922 14.61879 1.4e-5 0.000104 0.000113 -In 8.78064 -0.0 8.77276 -0.0 -0.0 3.0e-5 -In 8.78064 8.78064 0.02479 -0.0 -0.0 -0.000928 -In 5.84922 14.63207 14.61879 0.000104 1.4e-5 0.000113 -In 14.64919 11.71884 2.91818 -0.001516 -0.000571 -0.000518 -In 11.71884 14.64919 2.91818 -0.000571 -0.001516 -0.000518 -In 14.62456 2.93672 11.70164 0.000858 -0.000858 -9.3e-5 -In 11.71205 2.9292 14.61879 -0.000104 -1.4e-5 0.000113 -In 2.93672 14.62456 11.70164 -0.000858 0.000858 -9.3e-5 -In 14.64286 5.84531 2.91712 -0.000699 0.000906 0.001847 -In 2.9292 11.71205 14.61879 -1.4e-5 -0.000104 0.000113 -In 14.6328 2.92848 5.85006 -0.000746 0.000746 0.000215 -In 5.84531 14.64286 2.91712 0.000906 -0.000699 0.001847 -In 2.92848 14.6328 5.85006 0.000746 -0.000746 0.000215 -In 5.84375 2.91104 14.64146 9.5e-5 0.002294 -0.001521 -In 2.91104 5.84375 14.64146 0.002294 9.5e-5 -0.001521 -In 11.71597 2.91842 2.91712 -0.000906 0.000699 0.001847 -In 2.91842 11.71597 2.91712 0.000699 -0.000906 0.001847 -In 2.90547 2.90547 11.69732 0.002589 0.002589 0.002395 -In 5.84243 2.91208 2.91818 0.000571 0.001516 -0.000518 -In 2.91208 5.84243 2.91818 0.001516 0.000571 -0.000518 -In 2.92147 2.92147 5.84921 7.8e-5 7.8e-5 -0.000525 -In 0.00067 11.70846 11.69885 -0.000389 0.000214 -1.3e-5 -In 11.70846 0.00067 11.69885 0.000214 -0.000389 -1.3e-5 -In 11.72536 11.72536 0.02103 -0.000453 -0.000453 -0.001243 -In 0.00359 11.71415 5.85198 0.001026 -0.00149 3.0e-5 -In 17.5606 5.85282 11.69885 0.000389 -0.000214 -1.3e-5 -In 11.71415 0.00359 5.85198 -0.00149 0.001026 3.0e-5 -In 11.71268 5.84859 0.0138 -0.000594 0.000594 -0.001751 -In 5.85282 17.5606 11.69885 -0.000214 0.000389 -1.3e-5 -In 17.55768 5.84713 5.85198 -0.001026 0.00149 3.0e-5 -In 5.84859 11.71268 0.0138 0.000594 -0.000594 -0.001751 -In 5.84713 17.55768 5.85198 0.00149 -0.001026 3.0e-5 -In 5.83591 5.83591 0.02103 0.000453 0.000453 -0.001243 -In 0.00636 14.63553 8.77416 -0.000233 -2.6e-5 0.000561 -In 14.63553 0.00636 8.77416 -2.6e-5 -0.000233 0.000561 -In -0.0 8.78064 14.63057 -0.0 -0.0 -0.00026 -In 14.65681 8.78684 0.01601 -0.001588 0.001796 -0.001135 -In 8.78064 -0.0 14.63057 -0.0 -0.0 -0.00026 -In 8.78684 14.65681 0.01601 0.001796 -0.001588 -0.001135 -In -0.0 8.78064 2.90433 -0.0 -0.0 0.001936 -In 17.55491 2.92574 8.77416 0.000233 2.6e-5 0.000561 -In 8.78064 -0.0 2.90433 -0.0 -0.0 0.001936 -In 2.92574 17.55491 8.77416 2.6e-5 0.000233 0.000561 -In 8.77443 2.90446 0.01601 -0.001796 0.001588 -0.001135 -In 2.90446 8.77443 0.01601 0.001588 -0.001796 -0.001135 -In 0.00396 14.63819 14.62385 -0.001156 0.000297 -2.1e-5 -In 14.63819 0.00396 14.62385 0.000297 -0.001156 -2.1e-5 -In 14.64375 14.64375 17.55385 -0.000517 -0.000517 0.000135 -In 0.00254 14.63832 2.92166 0.000146 -0.000102 -8.1e-5 -In 14.63832 0.00254 2.92166 -0.000102 0.000146 -8.1e-5 -In 17.55732 2.92308 14.62385 0.001156 -0.000297 -2.1e-5 -In 14.63772 2.92355 17.54968 0.000126 -0.000126 0.001276 -In 2.92308 17.55732 14.62385 -0.000297 0.001156 -2.1e-5 -In 2.92355 14.63772 17.54968 -0.000126 0.000126 0.001276 -In 17.55873 2.92296 2.92166 -0.000146 0.000102 -8.1e-5 -In 2.92296 17.55873 2.92166 0.000102 -0.000146 -8.1e-5 -In 2.91753 2.91753 17.55385 0.000517 0.000517 0.000135 -In -0.0 -0.0 11.70186 -0.0 -0.0 0.000885 -In 0.00704 11.71565 17.5491 -0.001036 0.000481 0.000604 -In 11.71565 0.00704 17.5491 0.000481 -0.001036 0.000604 -In -0.0 -0.0 5.84936 -0.0 -0.0 1.0e-5 -In 17.55424 5.84562 17.5491 0.001036 -0.000481 0.000604 -In 5.84562 17.55424 17.5491 -0.000481 0.001036 0.000604 -In -0.0 -0.0 17.55365 -0.0 -0.0 -0.000697 -P 8.78064 8.78064 9.80951 -0.0 -0.0 0.03687 -P 10.46089 10.46089 10.05751 -0.015186 -0.015186 -0.00221 -P 10.25493 7.30635 7.30364 -0.002318 0.002318 -0.000257 -P 7.30635 10.25493 7.30364 0.002318 -0.002318 -0.000257 -P 7.10038 7.10038 10.05751 0.015186 0.015186 -0.00221 -P 13.22759 10.2604 7.24155 -0.001448 0.003208 0.001873 -P 13.17199 7.3322 10.23659 -0.003128 -0.000529 -0.000264 -P 10.2604 13.22759 7.24155 0.003208 -0.001448 0.001873 -P 10.32237 7.2389 13.34725 0.007626 -0.007626 -0.000202 -P 7.3322 13.17199 10.23659 -0.000529 -0.003128 -0.000264 -P 7.2389 10.32237 13.34725 -0.007626 0.007626 -0.000202 -P 10.2441 10.2441 4.38567 -0.000383 -0.000383 -0.000418 -P 10.22908 4.38928 10.23659 0.000529 0.003128 -0.000264 -P 4.38928 10.22908 10.23659 0.003128 0.000529 -0.000264 -P 7.31718 7.31718 4.38567 0.000383 0.000383 -0.000418 -P 7.30087 4.33368 7.24155 -0.003208 0.001448 0.001873 -P 4.33368 7.30087 7.24155 0.001448 -0.003208 0.001873 -P 13.19854 13.19854 10.23614 -0.001477 -0.001477 -0.002461 -P 13.18569 10.24046 13.19413 -0.001633 0.000943 -0.000766 -P 10.24046 13.18569 13.19413 0.000943 -0.001633 -0.000766 -P 13.18696 7.31199 4.37115 -0.002768 0.000646 0.001054 -P 13.16457 4.39671 7.3011 2.0e-6 -2.0e-6 0.000839 -P 7.31199 13.18696 4.37115 0.000646 -0.002768 0.001054 -P 4.39671 13.16457 7.3011 -2.0e-6 2.0e-6 0.000839 -P 7.32081 4.37559 13.19413 -0.000943 0.001633 -0.000766 -P 4.37559 7.32081 13.19413 0.001633 -0.000943 -0.000766 -P 10.24929 4.37431 4.37115 -0.000646 0.002768 0.001054 -P 4.37431 10.24929 4.37115 0.002768 -0.000646 0.001054 -P 4.36273 4.36273 10.23614 0.001477 0.001477 -0.002461 -P 16.09626 10.24645 10.23616 0.000177 -0.000292 -5.2e-5 -P 10.24645 16.09626 10.23616 -0.000292 0.000177 -5.2e-5 -P 10.25351 10.25351 16.13698 -0.001133 -0.001133 -0.000521 -P 16.09773 7.317 7.30958 4.0e-6 0.000538 0.000145 -P 13.1852 13.1852 4.37124 0.000132 0.000132 -0.000739 -P 13.14988 4.4114 13.14728 0.004514 -0.004514 0.00559 -P 7.317 16.09773 7.30958 0.000538 4.0e-6 0.000145 -P 7.30776 7.30776 16.13698 0.001133 0.001133 -0.000521 -P 4.4114 13.14988 13.14728 -0.004514 0.004514 0.00559 -P 10.24856 7.31271 1.47177 -4.5e-5 4.5e-5 -0.000763 -P 7.31271 10.24856 1.47177 4.5e-5 -4.5e-5 -0.000763 -P 10.24427 1.46355 7.30958 -0.000538 -4.0e-6 0.000145 -P 7.31482 1.46501 10.23616 0.000292 -0.000177 -5.2e-5 -P 1.46355 10.24427 7.30958 -4.0e-6 -0.000538 0.000145 -P 1.46501 7.31482 10.23616 -0.000177 0.000292 -5.2e-5 -P 4.37608 4.37608 4.37124 -0.000132 -0.000132 -0.000739 -P 16.10189 13.17747 7.31281 0.000112 -0.000175 -0.001069 -P 13.17747 16.10189 7.31281 -0.000175 0.000112 -0.001069 -P 16.09949 7.31758 13.1654 -0.000327 -0.000548 -0.000295 -P 13.20874 7.30208 16.13376 -0.002369 -0.000836 -0.002868 -P 7.31758 16.09949 13.1654 -0.000548 -0.000327 -0.000295 -P 7.30208 13.20874 16.13376 -0.000836 -0.002369 -0.002868 -P 16.12456 10.25588 4.36367 -0.002175 -0.000144 0.001087 -P 16.09321 4.39325 10.2361 -0.001032 0.000802 -0.000117 -P 10.25588 16.12456 4.36367 -0.000144 -0.002175 0.001087 -P 10.25919 4.35254 16.13376 0.000836 0.002369 -0.002868 -P 4.39325 16.09321 10.2361 0.000802 -0.001032 -0.000117 -P 4.35254 10.25919 16.13376 0.002369 0.000836 -0.002868 -P 13.183 10.24777 1.4686 -0.001496 -0.000468 -0.00057 -P 10.24777 13.183 1.4686 -0.000468 -0.001496 -0.00057 -P 13.16803 1.46807 10.2361 -0.000802 0.001032 -0.000117 -P 10.24369 1.46179 13.1654 0.000548 0.000327 -0.000295 -P 1.46807 13.16803 10.2361 0.001032 -0.000802 -0.000117 -P 1.46179 10.24369 13.1654 0.000327 0.000548 -0.000295 -P 7.3135 4.37827 1.4686 0.000468 0.001496 -0.00057 -P 7.30539 1.43671 4.36367 0.000144 0.002175 0.001087 -P 4.37827 7.3135 1.4686 0.001496 0.000468 -0.00057 -P 4.3838 1.45939 7.31281 0.000175 -0.000112 -0.001069 -P 1.43671 7.30539 4.36367 0.002175 0.000144 0.001087 -P 1.45939 4.3838 7.31281 -0.000112 0.000175 -0.001069 -P 16.10193 13.17563 13.16287 -0.000748 -0.000844 -0.000146 -P 13.17563 16.10193 13.16287 -0.000844 -0.000748 -0.000146 -P 13.17769 13.17769 16.09781 -0.000498 -0.000498 -0.000419 -P 16.09867 4.38501 4.38628 6.5e-5 -0.000206 -0.000458 -P 4.38501 16.09867 4.38628 -0.000206 6.5e-5 -0.000458 -P 4.38358 4.38358 16.09781 0.000498 0.000498 -0.000419 -P 13.18113 4.38015 1.45952 -0.000902 0.000902 -0.000203 -P 13.17627 1.46261 4.38628 0.000206 -6.5e-5 -0.000458 -P 4.38015 13.18113 1.45952 0.000902 -0.000902 -0.000203 -P 1.46261 13.17627 4.38628 -6.5e-5 0.000206 -0.000458 -P 4.38564 1.45935 13.16287 0.000844 0.000748 -0.000146 -P 1.45935 4.38564 13.16287 0.000748 0.000844 -0.000146 -P 16.10932 16.10932 10.23026 -0.001416 -0.001416 0.001101 -P 16.10589 10.24599 16.09779 -0.00115 6.4e-5 -0.001233 -P 10.24599 16.10589 16.09779 6.4e-5 -0.00115 -0.001233 -P 16.10583 7.30797 1.45842 -0.000591 0.000137 -0.000574 -P 16.09683 1.46444 7.30902 1.2e-5 -1.2e-5 -0.000433 -P 7.30797 16.10583 1.45842 0.000137 -0.000591 -0.000574 -P 1.46444 16.09683 7.30902 -1.2e-5 1.2e-5 -0.000433 -P 7.31528 1.45538 16.09779 -6.4e-5 0.00115 -0.001233 -P 1.45538 7.31528 16.09779 0.00115 -6.4e-5 -0.001233 -P 10.25331 1.45545 1.45842 -0.000137 0.000591 -0.000574 -P 1.45545 10.25331 1.45842 0.000591 -0.000137 -0.000574 -P 1.45196 1.45196 10.23026 0.001416 0.001416 0.001101 -P 16.10071 16.10071 4.38349 4.0e-6 4.0e-6 -0.00116 -P 16.09376 4.38616 16.0826 -0.000154 0.000201 -0.000743 -P 16.10718 13.179 1.45005 -0.00051 0.00021 -0.000166 -P 13.179 16.10718 1.45005 0.00021 -0.00051 -0.000166 -P 4.38616 16.09376 16.0826 0.000201 -0.000154 -0.000743 -P 16.09367 1.46761 13.15696 -0.000363 0.000363 0.000297 -P 13.17511 1.46752 16.0826 -0.000201 0.000154 -0.000743 -P 1.46761 16.09367 13.15696 0.000363 -0.000363 0.000297 -P 1.46752 13.17511 16.0826 0.000154 -0.000201 -0.000743 -P 4.38227 1.4541 1.45005 -0.00021 0.00051 -0.000166 -P 1.4541 4.38227 1.45005 0.00051 -0.00021 -0.000166 -P 1.46057 1.46057 4.38349 -4.0e-6 -4.0e-6 -0.00116 -P 16.1021 16.1021 16.08466 -0.000269 -0.000269 -0.00081 -P 16.09859 1.46269 1.45443 0.000348 -0.000348 -0.000731 -P 1.46269 16.09859 1.45443 -0.000348 0.000348 -0.000731 -P 1.45917 1.45917 16.08466 0.000269 0.000269 -0.00081 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96362392 stress="-6.87397 0.64832 0.0 0.64832 -6.87397 0.0 0.0 0.0 -5.65377" pbc="T T T" -In 11.78304 8.79132 8.70661 -0.004012 -0.0065 -0.00722 -In 8.79132 11.78304 8.70661 -0.0065 -0.004012 -0.00722 -In 8.78064 8.78064 12.19558 -0.0 0.0 -0.009927 -In 8.78064 8.78064 5.85599 -0.0 0.0 -0.000541 -In 8.76995 5.77824 8.70661 0.0065 0.004012 -0.00722 -In 5.77824 8.76995 8.70661 0.004012 0.0065 -0.00722 -In 11.76975 11.76975 11.76083 -0.002452 -0.002452 -0.00907 -In 11.71926 11.71926 5.8242 -0.000166 -0.000166 -0.001792 -In 11.67965 5.88162 11.67212 0.009455 -0.009455 0.004305 -In 5.88162 11.67965 11.67212 -0.009455 0.009455 0.004305 -In 11.70285 5.85843 5.82266 -0.000917 0.000917 0.004285 -In 5.85843 11.70285 5.82266 0.000917 -0.000917 0.004285 -In 5.79153 5.79153 11.76083 0.002452 0.002452 -0.00907 -In 5.84202 5.84202 5.8242 0.000166 0.000166 -0.001792 -In 14.63531 11.70927 8.76727 0.00156 0.000872 0.001194 -In 14.63913 8.7857 11.70564 -0.001882 0.000215 -0.001065 -In 11.70927 14.63531 8.76727 0.000872 0.00156 0.001194 -In 11.76519 8.80256 14.72274 -0.00025 0.001952 -0.000599 -In 8.7857 14.63913 11.70564 0.000215 -0.001882 -0.001065 -In 8.80256 11.76519 14.72274 0.001952 -0.00025 -0.000599 -In 14.67299 8.77921 5.80553 -0.001988 -0.001383 0.002105 -In 14.6275 5.85357 8.77042 -0.000643 0.002233 -0.000208 -In 8.77921 14.67299 5.80553 -0.001383 -0.001988 0.002105 -In 5.85357 14.6275 8.77042 0.002233 -0.000643 -0.000208 -In 8.75872 5.79609 14.72274 -0.001952 0.00025 -0.000599 -In 5.79609 8.75872 14.72274 0.00025 -0.001952 -0.000599 -In 11.71536 8.78327 2.92853 -0.00097 0.000313 -1.9e-5 -In 8.78327 11.71536 2.92853 0.000313 -0.00097 -1.9e-5 -In 11.70771 2.93378 8.77042 -0.002233 0.000643 -0.000208 -In 8.77558 2.92214 11.70564 -0.000215 0.001882 -0.001065 -In 2.93378 11.70771 8.77042 0.000643 -0.002233 -0.000208 -In 2.92214 8.77558 11.70564 0.001882 -0.000215 -0.001065 -In 8.778 5.84591 2.92853 -0.000313 0.00097 -1.9e-5 -In 8.78207 2.88828 5.80553 0.001383 0.001988 0.002105 -In 5.84591 8.778 2.92853 0.00097 -0.000313 -1.9e-5 -In 5.85201 2.92597 8.76727 -0.000872 -0.00156 0.001194 -In 2.88828 8.78207 5.80553 0.001988 0.001383 0.002105 -In 2.92597 5.85201 8.76727 -0.00156 -0.000872 0.001194 -In 14.65578 14.65578 11.6974 -0.002686 -0.002686 0.001075 -In 14.65019 11.71752 14.64143 -0.001792 -0.000155 -0.001144 -In 11.71752 14.65019 14.64143 -0.000155 -0.001792 -0.001144 -In -0.0 8.78064 8.77278 -0.0 0.0 -0.000432 -In 14.6398 14.6398 5.84921 0.000139 0.000139 -0.000731 -In 14.63205 5.84922 14.61878 0.000656 9.8e-5 0.000196 -In 8.78064 -0.0 8.77278 -0.0 0.0 -0.000432 -In 8.78064 8.78064 0.02474 -0.0 0.0 7.6e-5 -In 5.84922 14.63205 14.61878 9.8e-5 0.000656 0.000196 -In 14.64917 11.71882 2.91815 -0.001324 -0.000225 -0.000176 -In 11.71882 14.64917 2.91815 -0.000225 -0.001324 -0.000176 -In 14.62456 2.93672 11.70168 0.000956 -0.000956 -0.000895 -In 11.71205 2.92922 14.61878 -9.8e-5 -0.000656 0.000196 -In 2.93672 14.62456 11.70168 -0.000956 0.000956 -0.000895 -In 14.64286 5.84531 2.91713 -0.001008 0.001094 0.001839 -In 2.92922 11.71205 14.61878 -0.000656 -9.8e-5 0.000196 -In 14.63279 2.92849 5.85007 -0.000653 0.000653 0.000169 -In 5.84531 14.64286 2.91713 0.001094 -0.001008 0.001839 -In 2.92849 14.63279 5.85007 0.000653 -0.000653 0.000169 -In 5.84375 2.91108 14.64143 0.000155 0.001792 -0.001144 -In 2.91108 5.84375 14.64143 0.001792 0.000155 -0.001144 -In 11.71597 2.91842 2.91713 -0.001094 0.001008 0.001839 -In 2.91842 11.71597 2.91713 0.001008 -0.001094 0.001839 -In 2.90549 2.90549 11.6974 0.002686 0.002686 0.001075 -In 5.84246 2.91211 2.91815 0.000225 0.001324 -0.000176 -In 2.91211 5.84246 2.91815 0.001324 0.000225 -0.000176 -In 2.92148 2.92148 5.84921 -0.000139 -0.000139 -0.000731 -In 0.00067 11.70846 11.69888 -0.000411 0.000124 -0.000567 -In 11.70846 0.00067 11.69888 0.000124 -0.000411 -0.000567 -In 11.72535 11.72535 0.02098 -0.000195 -0.000195 -0.000556 -In 0.00361 11.71413 5.85198 0.000929 -0.001278 -3.6e-5 -In 17.56061 5.85281 11.69888 0.000411 -0.000124 -0.000567 -In 11.71413 0.00361 5.85198 -0.001278 0.000929 -3.6e-5 -In 11.71267 5.84861 0.01375 -0.000489 0.000489 -0.001012 -In 5.85281 17.56061 11.69888 -0.000124 0.000411 -0.000567 -In 17.55767 5.84715 5.85198 -0.000929 0.001278 -3.6e-5 -In 5.84861 11.71267 0.01375 0.000489 -0.000489 -0.001012 -In 5.84715 17.55767 5.85198 0.001278 -0.000929 -3.6e-5 -In 5.83593 5.83593 0.02098 0.000195 0.000195 -0.000556 -In 0.00636 14.63554 8.77419 -0.000227 -0.000169 4.3e-5 -In 14.63554 0.00636 8.77419 -0.000169 -0.000227 4.3e-5 -In -0.0 8.78064 14.63057 -0.0 0.0 -0.000177 -In 14.65679 8.7869 0.01598 -0.001368 0.001052 -0.000893 -In 8.78064 -0.0 14.63057 -0.0 0.0 -0.000177 -In 8.7869 14.65679 0.01598 0.001052 -0.001368 -0.000893 -In -0.0 8.78064 2.90434 -0.0 0.0 0.002034 -In 17.55492 2.92574 8.77419 0.000227 0.000169 4.3e-5 -In 8.78064 -0.0 2.90434 -0.0 0.0 0.002034 -In 2.92574 17.55492 8.77419 0.000169 0.000227 4.3e-5 -In 8.77438 2.90449 0.01598 -0.001052 0.001368 -0.000893 -In 2.90449 8.77438 0.01598 0.001368 -0.001052 -0.000893 -In 0.00394 14.63821 14.62384 -0.000866 4.6e-5 2.9e-5 -In 14.63821 0.00394 14.62384 4.6e-5 -0.000866 2.9e-5 -In 14.64373 14.64373 17.55384 -0.000276 -0.000276 0.000347 -In 0.00254 14.63831 2.92166 0.000102 0.000127 -4.6e-5 -In 14.63831 0.00254 2.92166 0.000127 0.000102 -4.6e-5 -In 17.55734 2.92307 14.62384 0.000866 -4.6e-5 2.9e-5 -In 14.63772 2.92355 17.54969 7.6e-5 -7.6e-5 0.001169 -In 2.92307 17.55734 14.62384 -4.6e-5 0.000866 2.9e-5 -In 2.92355 14.63772 17.54969 -7.6e-5 7.6e-5 0.001169 -In 17.55873 2.92296 2.92166 -0.000102 -0.000127 -4.6e-5 -In 2.92296 17.55873 2.92166 -0.000127 -0.000102 -4.6e-5 -In 2.91754 2.91754 17.55384 0.000276 0.000276 0.000347 -In -0.0 -0.0 11.7019 -0.0 0.0 5.8e-5 -In 0.00702 11.71566 17.54911 -0.000927 0.000382 0.00058 -In 11.71566 0.00702 17.54911 0.000382 -0.000927 0.00058 -In -0.0 -0.0 5.84938 -0.0 0.0 -0.000449 -In 17.55426 5.84561 17.54911 0.000927 -0.000382 0.00058 -In 5.84561 17.55426 17.54911 -0.000382 0.000927 0.00058 -In -0.0 -0.0 17.55364 -0.0 0.0 -0.000516 -P 8.78064 8.78064 9.80914 -0.0 0.0 0.051204 -P 10.46067 10.46067 10.05736 -0.013308 -0.013308 0.000482 -P 10.25485 7.30642 7.30376 -0.001321 0.001321 -0.002641 -P 7.30642 10.25485 7.30376 0.001321 -0.001321 -0.002641 -P 7.1006 7.1006 10.05736 0.013308 0.013308 0.000482 -P 13.22754 10.26051 7.2416 -0.000561 0.001569 0.001272 -P 13.17198 7.33221 10.23655 -0.003351 -0.000851 0.000595 -P 10.26051 13.22754 7.2416 0.001569 -0.000561 0.001272 -P 10.32233 7.23894 13.34707 0.009878 -0.009878 0.003414 -P 7.33221 13.17198 10.23655 -0.000851 -0.003351 0.000595 -P 7.23894 10.32233 13.34707 -0.009878 0.009878 0.003414 -P 10.2441 10.2441 4.38568 -0.000586 -0.000586 -0.000757 -P 10.22907 4.3893 10.23655 0.000851 0.003351 0.000595 -P 4.3893 10.22907 10.23655 0.003351 0.000851 0.000595 -P 7.31717 7.31717 4.38568 0.000586 0.000586 -0.000757 -P 7.30076 4.33374 7.2416 -0.001569 0.000561 0.001272 -P 4.33374 7.30076 7.2416 0.000561 -0.001569 0.001272 -P 13.1985 13.1985 10.23606 -0.000846 -0.000846 -0.001252 -P 13.18567 10.24047 13.19412 -0.001664 0.00098 -0.000762 -P 10.24047 13.18567 13.19412 0.00098 -0.001664 -0.000762 -P 13.18693 7.31202 4.37119 -0.002732 0.000114 0.000486 -P 13.16455 4.39672 7.3011 0.000342 -0.000342 0.001175 -P 7.31202 13.18693 4.37119 0.000114 -0.002732 0.000486 -P 4.39672 13.16455 7.3011 -0.000342 0.000342 0.001175 -P 7.32081 4.3756 13.19412 -0.00098 0.001664 -0.000762 -P 4.3756 7.32081 13.19412 0.001664 -0.00098 -0.000762 -P 10.24926 4.37434 4.37119 -0.000114 0.002732 0.000486 -P 4.37434 10.24926 4.37119 0.002732 -0.000114 0.000486 -P 4.36278 4.36278 10.23606 0.000846 0.000846 -0.001252 -P 16.09626 10.24644 10.23613 0.000293 -0.000147 0.000591 -P 10.24644 16.09626 10.23613 -0.000147 0.000293 0.000591 -P 10.25351 10.25351 16.13698 -0.001212 -0.001212 -0.000656 -P 16.09771 7.31702 7.30956 0.000452 0.000212 0.000605 -P 13.18521 13.18521 4.37125 -0.000108 -0.000108 -0.001064 -P 13.14992 4.41136 13.14731 0.004512 -0.004512 0.006119 -P 7.31702 16.09771 7.30956 0.000212 0.000452 0.000605 -P 7.30777 7.30777 16.13698 0.001212 0.001212 -0.000656 -P 4.41136 13.14992 13.14731 -0.004512 0.004512 0.006119 -P 10.24857 7.31271 1.47179 -0.000147 0.000147 -0.001388 -P 7.31271 10.24857 1.47179 0.000147 -0.000147 -0.001388 -P 10.24425 1.46357 7.30956 -0.000212 -0.000452 0.000605 -P 7.31483 1.46502 10.23613 0.000147 -0.000293 0.000591 -P 1.46357 10.24425 7.30956 -0.000452 -0.000212 0.000605 -P 1.46502 7.31483 10.23613 -0.000293 0.000147 0.000591 -P 4.37607 4.37607 4.37125 0.000108 0.000108 -0.001064 -P 16.10188 13.17747 7.31278 0.000314 -0.000219 -0.000596 -P 13.17747 16.10188 7.31278 -0.000219 0.000314 -0.000596 -P 16.0995 7.31757 13.16539 -0.000561 -0.000353 -0.000125 -P 13.20873 7.30203 16.13375 -0.00265 0.000162 -0.003236 -P 7.31757 16.0995 13.16539 -0.000353 -0.000561 -0.000125 -P 7.30203 13.20873 16.13375 0.000162 -0.00265 -0.003236 -P 16.12454 10.25589 4.36369 -0.002058 -0.000478 0.00091 -P 16.0932 4.39326 10.23609 -0.001058 0.000781 0.000193 -P 10.25589 16.12454 4.36369 -0.000478 -0.002058 0.00091 -P 10.25925 4.35255 16.13375 -0.000162 0.00265 -0.003236 -P 4.39326 16.0932 10.23609 0.000781 -0.001058 0.000193 -P 4.35255 10.25925 16.13375 0.00265 -0.000162 -0.003236 -P 13.18302 10.24776 1.46861 -0.002007 -0.000372 -0.000955 -P 10.24776 13.18302 1.46861 -0.000372 -0.002007 -0.000955 -P 13.16802 1.46808 10.23609 -0.000781 0.001058 0.000193 -P 10.2437 1.46178 13.16539 0.000353 0.000561 -0.000125 -P 1.46808 13.16802 10.23609 0.001058 -0.000781 0.000193 -P 1.46178 10.2437 13.16539 0.000561 0.000353 -0.000125 -P 7.31351 4.37826 1.46861 0.000372 0.002007 -0.000955 -P 7.30538 1.43673 4.36369 0.000478 0.002058 0.00091 -P 4.37826 7.31351 1.46861 0.002007 0.000372 -0.000955 -P 4.3838 1.4594 7.31278 0.000219 -0.000314 -0.000596 -P 1.43673 7.30538 4.36369 0.002058 0.000478 0.00091 -P 1.4594 4.3838 7.31278 -0.000314 0.000219 -0.000596 -P 16.10192 13.17563 13.16285 -0.000722 -0.000979 0.00028 -P 13.17563 16.10192 13.16285 -0.000979 -0.000722 0.00028 -P 13.1777 13.1777 16.09782 -0.000655 -0.000655 -0.00063 -P 16.09867 4.385 4.38626 5.1e-5 -0.000128 -0.000217 -P 4.385 16.09867 4.38626 -0.000128 5.1e-5 -0.000217 -P 4.38358 4.38358 16.09782 0.000655 0.000655 -0.00063 -P 13.18113 4.38014 1.45952 -0.001098 0.001098 -0.000272 -P 13.17627 1.46261 4.38626 0.000128 -5.1e-5 -0.000217 -P 4.38014 13.18113 1.45952 0.001098 -0.001098 -0.000272 -P 1.46261 13.17627 4.38626 -5.1e-5 0.000128 -0.000217 -P 4.38564 1.45936 13.16285 0.000979 0.000722 0.00028 -P 1.45936 4.38564 13.16285 0.000722 0.000979 0.00028 -P 16.10931 16.10931 10.23023 -0.001443 -0.001443 0.001886 -P 16.10589 10.24597 16.0978 -0.001267 0.0005 -0.00162 -P 10.24597 16.10589 16.0978 0.0005 -0.001267 -0.00162 -P 16.10584 7.30796 1.45843 -0.000877 0.000445 -0.000927 -P 16.09684 1.46443 7.309 -0.000103 0.000103 -0.000125 -P 7.30796 16.10584 1.45843 0.000445 -0.000877 -0.000927 -P 1.46443 16.09684 7.309 0.000103 -0.000103 -0.000125 -P 7.3153 1.45539 16.0978 -0.0005 0.001267 -0.00162 -P 1.45539 7.3153 16.0978 0.001267 -0.0005 -0.00162 -P 10.25332 1.45544 1.45843 -0.000445 0.000877 -0.000927 -P 1.45544 10.25332 1.45843 0.000877 -0.000445 -0.000927 -P 1.45197 1.45197 10.23023 0.001443 0.001443 0.001886 -P 16.10071 16.10071 4.38348 1.8e-5 1.8e-5 -0.001003 -P 16.09375 4.38617 16.0826 -3.9e-5 0.000117 -0.000879 -P 16.10719 13.17901 1.45005 -0.000717 0.000135 -0.000228 -P 13.17901 16.10719 1.45005 0.000135 -0.000717 -0.000228 -P 4.38617 16.09375 16.0826 0.000117 -3.9e-5 -0.000879 -P 16.09367 1.46761 13.15695 -0.000361 0.000361 0.000609 -P 13.1751 1.46752 16.0826 -0.000117 3.9e-5 -0.000879 -P 1.46761 16.09367 13.15695 0.000361 -0.000361 0.000609 -P 1.46752 13.1751 16.0826 3.9e-5 -0.000117 -0.000879 -P 4.38226 1.45409 1.45005 -0.000135 0.000717 -0.000228 -P 1.45409 4.38226 1.45005 0.000717 -0.000135 -0.000228 -P 1.46057 1.46057 4.38348 -1.8e-5 -1.8e-5 -0.001003 -P 16.1021 16.1021 16.08464 -0.000391 -0.000391 -0.000658 -P 16.09859 1.46269 1.45442 0.000397 -0.000397 -0.000712 -P 1.46269 16.09859 1.45442 -0.000397 0.000397 -0.000712 -P 1.45917 1.45917 16.08464 0.000391 0.000391 -0.000658 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96380935 stress="-6.8687 0.65025 0.0 0.65025 -6.8687 0.0 0.0 0.0 -5.64572" pbc="T T T" -In 11.78272 8.79085 8.70612 -0.00145 -0.001994 -0.004398 -In 8.79085 11.78272 8.70612 -0.001994 -0.00145 -0.004398 -In 8.78064 8.78064 12.19635 0.0 -0.0 0.004773 -In 8.78064 8.78064 5.85597 0.0 -0.0 -0.001612 -In 8.77043 5.77855 8.70612 0.001994 0.00145 -0.004398 -In 5.77855 8.77043 8.70612 0.00145 0.001994 -0.004398 -In 11.76971 11.76971 11.76042 -0.005632 -0.005632 -0.011716 -In 11.71923 11.71923 5.82409 0.000269 0.000269 -0.001373 -In 11.68024 5.88103 11.67257 0.008156 -0.008156 0.000978 -In 5.88103 11.68024 11.67257 -0.008156 0.008156 0.000978 -In 11.70287 5.85841 5.8229 -0.001175 0.001175 0.00359 -In 5.85841 11.70287 5.8229 0.001175 -0.001175 0.00359 -In 5.79157 5.79157 11.76042 0.005632 0.005632 -0.011716 -In 5.84205 5.84205 5.82409 -0.000269 -0.000269 -0.001373 -In 14.6354 11.70933 8.76739 0.001523 0.000528 4.1e-5 -In 14.63901 8.78574 11.70562 -0.001703 -0.000464 -0.001283 -In 11.70933 14.6354 8.76739 0.000528 0.001523 4.1e-5 -In 11.76514 8.80275 14.72268 -0.000319 -8.2e-5 -0.000872 -In 8.78574 14.63901 11.70562 -0.000464 -0.001703 -0.001283 -In 8.80275 11.76514 14.72268 -8.2e-5 -0.000319 -0.000872 -In 14.67293 8.779 5.80562 -0.003081 0.001324 0.002589 -In 14.62747 5.85371 8.77041 -0.000772 0.001874 0.000502 -In 8.779 14.67293 5.80562 0.001324 -0.003081 0.002589 -In 5.85371 14.62747 8.77041 0.001874 -0.000772 0.000502 -In 8.75852 5.79613 14.72268 8.2e-5 0.000319 -0.000872 -In 5.79613 8.75852 14.72268 0.000319 8.2e-5 -0.000872 -In 11.7153 8.78328 2.9285 -0.000982 0.000161 -6.8e-5 -In 8.78328 11.7153 2.9285 0.000161 -0.000982 -6.8e-5 -In 11.70756 2.93381 8.77041 -0.001874 0.000772 0.000502 -In 8.77554 2.92227 11.70562 0.000464 0.001703 -0.001283 -In 2.93381 11.70756 8.77041 0.000772 -0.001874 0.000502 -In 2.92227 8.77554 11.70562 0.001703 0.000464 -0.001283 -In 8.77799 5.84598 2.9285 -0.000161 0.000982 -6.8e-5 -In 8.78228 2.88834 5.80562 -0.001324 0.003081 0.002589 -In 5.84598 8.77799 2.9285 0.000982 -0.000161 -6.8e-5 -In 5.85195 2.92587 8.76739 -0.000528 -0.001523 4.1e-5 -In 2.88834 8.78228 5.80562 0.003081 -0.001324 0.002589 -In 2.92587 5.85195 8.76739 -0.001523 -0.000528 4.1e-5 -In 14.65563 14.65563 11.69755 -0.002487 -0.002487 -0.00045 -In 14.65004 11.71752 14.64133 -0.001051 -0.000363 -0.00066 -In 11.71752 14.65004 14.64133 -0.000363 -0.001051 -0.00066 -In -0.0 8.78064 8.77278 0.0 -0.0 -0.000311 -In 14.6398 14.6398 5.84917 0.000194 0.000194 -0.000773 -In 14.63206 5.84923 14.61879 0.001541 0.000745 0.000961 -In 8.78064 -0.0 8.77278 0.0 -0.0 -0.000311 -In 8.78064 8.78064 0.02469 0.0 -0.0 0.00079 -In 5.84923 14.63206 14.61879 0.000745 0.001541 0.000961 -In 14.64907 11.71878 2.91812 -0.000834 -8.5e-5 -9.6e-5 -In 11.71878 14.64907 2.91812 -8.5e-5 -0.000834 -9.6e-5 -In 14.6246 2.93667 11.70168 0.001192 -0.001192 -0.001464 -In 11.71205 2.92921 14.61879 -0.000745 -0.001541 0.000961 -In 2.93667 14.6246 11.70168 -0.001192 0.001192 -0.001464 -In 14.64281 5.84536 2.91724 -0.001178 0.00111 0.001081 -In 2.92921 11.71205 14.61879 -0.001541 -0.000745 0.000961 -In 14.63274 2.92853 5.85009 -0.000285 0.000285 -8.1e-5 -In 5.84536 14.64281 2.91724 0.00111 -0.001178 0.001081 -In 2.92853 14.63274 5.85009 0.000285 -0.000285 -8.1e-5 -In 5.84376 2.91123 14.64133 0.000363 0.001051 -0.00066 -In 2.91123 5.84376 14.64133 0.001051 0.000363 -0.00066 -In 11.71591 2.91846 2.91724 -0.00111 0.001178 0.001081 -In 2.91846 11.71591 2.91724 0.001178 -0.00111 0.001081 -In 2.90565 2.90565 11.69755 0.002487 0.002487 -0.00045 -In 5.8425 2.91221 2.91812 8.5e-5 0.000834 -9.6e-5 -In 2.91221 5.8425 2.91812 0.000834 8.5e-5 -9.6e-5 -In 2.92148 2.92148 5.84917 -0.000194 -0.000194 -0.000773 -In 0.00064 11.70847 11.69888 -0.000146 7.2e-5 -0.000808 -In 11.70847 0.00064 11.69888 7.2e-5 -0.000146 -0.000808 -In 11.72532 11.72532 0.0209 -0.000262 -0.000262 -0.000425 -In 0.00367 11.71404 5.85199 0.000255 -0.000734 -0.000438 -In 17.56063 5.8528 11.69888 0.000146 -7.2e-5 -0.000808 -In 11.71404 0.00367 5.85199 -0.000734 0.000255 -0.000438 -In 11.71262 5.84865 0.01364 -0.000175 0.000175 -0.000552 -In 5.8528 17.56063 11.69888 -7.2e-5 0.000146 -0.000808 -In 17.5576 5.84724 5.85199 -0.000255 0.000734 -0.000438 -In 5.84865 11.71262 0.01364 0.000175 -0.000175 -0.000552 -In 5.84724 17.5576 5.85199 0.000734 -0.000255 -0.000438 -In 5.83596 5.83596 0.0209 0.000262 0.000262 -0.000425 -In 0.00635 14.63553 8.77422 -0.000233 -0.000249 -0.000182 -In 14.63553 0.00635 8.77422 -0.000249 -0.000233 -0.000182 -In -0.0 8.78064 14.63055 0.0 -0.0 -0.000245 -In 14.65668 8.78702 0.01591 -0.001195 -0.000902 -0.001212 -In 8.78064 -0.0 14.63055 0.0 -0.0 -0.000245 -In 8.78702 14.65668 0.01591 -0.000902 -0.001195 -0.001212 -In -0.0 8.78064 2.90445 0.0 -0.0 0.001374 -In 17.55493 2.92574 8.77422 0.000233 0.000249 -0.000182 -In 8.78064 -0.0 2.90445 0.0 -0.0 0.001374 -In 2.92574 17.55493 8.77422 0.000249 0.000233 -0.000182 -In 8.77426 2.90459 0.01591 0.000902 0.001195 -0.001212 -In 2.90459 8.77426 0.01591 0.001195 0.000902 -0.001212 -In 0.00387 14.63822 14.62384 -0.000366 -0.000425 -0.000135 -In 14.63822 0.00387 14.62384 -0.000425 -0.000366 -0.000135 -In 14.6437 14.6437 17.55385 -5.6e-5 -5.6e-5 1.2e-5 -In 0.00255 14.63831 2.92166 3.4e-5 0.000152 -0.000382 -In 14.63831 0.00255 2.92166 0.000152 3.4e-5 -0.000382 -In 17.55741 2.92305 14.62384 0.000366 0.000425 -0.000135 -In 14.63773 2.92354 17.54977 -0.000256 0.000256 0.00048 -In 2.92305 17.55741 14.62384 0.000425 0.000366 -0.000135 -In 2.92354 14.63773 17.54977 0.000256 -0.000256 0.00048 -In 17.55872 2.92296 2.92166 -3.4e-5 -0.000152 -0.000382 -In 2.92296 17.55872 2.92166 -0.000152 -3.4e-5 -0.000382 -In 2.91758 2.91758 17.55385 5.6e-5 5.6e-5 1.2e-5 -In -0.0 -0.0 11.70196 0.0 -0.0 -0.000685 -In 0.00695 11.71569 17.54914 -0.000444 -2.7e-5 -8.0e-6 -In 11.71569 0.00695 17.54914 -2.7e-5 -0.000444 -8.0e-6 -In -0.0 -0.0 5.84937 0.0 -0.0 -0.000799 -In 17.55432 5.84558 17.54914 0.000444 2.7e-5 -8.0e-6 -In 5.84558 17.55432 17.54914 2.7e-5 0.000444 -8.0e-6 -In -0.0 -0.0 17.5536 0.0 -0.0 -0.000653 -P 8.78064 8.78064 9.81126 0.0 -0.0 0.033885 -P 10.45974 10.45974 10.0572 -0.00549 -0.00549 0.002626 -P 10.2547 7.30657 7.30377 -0.000602 0.000602 -0.005859 -P 7.30657 10.2547 7.30377 0.000602 -0.000602 -0.005859 -P 7.10154 7.10154 10.0572 0.00549 0.00549 0.002626 -P 13.22744 10.26072 7.24172 0.00033 -0.001195 0.000693 -P 13.17179 7.33218 10.23652 -0.003001 -0.001017 0.000847 -P 10.26072 13.22744 7.24172 -0.001195 0.00033 0.000693 -P 10.32277 7.2385 13.34703 0.007147 -0.007147 0.005815 -P 7.33218 13.17179 10.23652 -0.001017 -0.003001 0.000847 -P 7.2385 10.32277 13.34703 -0.007147 0.007147 0.005815 -P 10.24408 10.24408 4.38566 -0.000729 -0.000729 -0.000727 -P 10.2291 4.38949 10.23652 0.001017 0.003001 0.000847 -P 4.38949 10.2291 10.23652 0.003001 0.001017 0.000847 -P 7.31719 7.31719 4.38566 0.000729 0.000729 -0.000727 -P 7.30056 4.33384 7.24172 0.001195 -0.00033 0.000693 -P 4.33384 7.30056 7.24172 -0.00033 0.001195 0.000693 -P 13.1984 13.1984 10.2359 0.00043 0.00043 2.5e-5 -P 13.18558 10.24053 13.19408 -0.001793 0.00135 -0.001742 -P 10.24053 13.18558 13.19408 0.00135 -0.001793 -0.001742 -P 13.18677 7.31206 4.37126 -0.002557 -0.0004 0.000516 -P 13.16455 4.39673 7.30114 0.000392 -0.000392 0.001547 -P 7.31206 13.18677 4.37126 -0.0004 -0.002557 0.000516 -P 4.39673 13.16455 7.30114 -0.000392 0.000392 0.001547 -P 7.32075 4.3757 13.19408 -0.00135 0.001793 -0.001742 -P 4.3757 7.32075 13.19408 0.001793 -0.00135 -0.001742 -P 10.24921 4.37451 4.37126 0.0004 0.002557 0.000516 -P 4.37451 10.24921 4.37126 0.002557 0.0004 0.000516 -P 4.36287 4.36287 10.2359 -0.00043 -0.00043 2.5e-5 -P 16.09627 10.24642 10.23612 0.000314 -0.000186 0.001002 -P 10.24642 16.09627 10.23612 -0.000186 0.000314 0.001002 -P 10.25344 10.25344 16.13695 -0.000785 -0.000785 -0.000454 -P 16.0977 7.31706 7.30956 0.000695 -0.000116 0.000934 -P 13.18522 13.18522 4.37121 -0.000344 -0.000344 -0.001015 -P 13.15019 4.41108 13.14764 0.00491 -0.00491 0.00525 -P 7.31706 16.0977 7.30956 -0.000116 0.000695 0.000934 -P 7.30784 7.30784 16.13695 0.000785 0.000785 -0.000454 -P 4.41108 13.15019 13.14764 -0.00491 0.00491 0.00525 -P 10.24857 7.31271 1.47175 -0.000265 0.000265 -0.001497 -P 7.31271 10.24857 1.47175 0.000265 -0.000265 -0.001497 -P 10.24422 1.46357 7.30956 0.000116 -0.000695 0.000934 -P 7.31485 1.46501 10.23612 0.000186 -0.000314 0.001002 -P 1.46357 10.24422 7.30956 -0.000695 0.000116 0.000934 -P 1.46501 7.31485 10.23612 -0.000314 0.000186 0.001002 -P 4.37606 4.37606 4.37121 0.000344 0.000344 -0.001015 -P 16.10188 13.17746 7.31271 0.000646 -0.000256 -0.000157 -P 13.17746 16.10188 7.31271 -0.000256 0.000646 -0.000157 -P 16.09948 7.31753 13.16537 -0.000773 0.000177 -0.000463 -P 13.20858 7.30197 16.13358 -0.00149 0.00179 -0.002187 -P 7.31753 16.09948 13.16537 0.000177 -0.000773 -0.000463 -P 7.30197 13.20858 16.13358 0.00179 -0.00149 -0.002187 -P 16.12441 10.25589 4.36376 -0.001679 -0.000939 0.000779 -P 16.09314 4.3933 10.23608 -0.000748 0.000687 3.2e-5 -P 10.25589 16.12441 4.36376 -0.000939 -0.001679 0.000779 -P 10.25931 4.35269 16.13358 -0.00179 0.00149 -0.002187 -P 4.3933 16.09314 10.23608 0.000687 -0.000748 3.2e-5 -P 4.35269 10.25931 16.13358 0.00149 -0.00179 -0.002187 -P 13.18293 10.24773 1.46858 -0.002096 -7.9e-5 -0.000908 -P 10.24773 13.18293 1.46858 -7.9e-5 -0.002096 -0.000908 -P 13.16797 1.46814 10.23608 -0.000687 0.000748 3.2e-5 -P 10.24374 1.46179 13.16537 -0.000177 0.000773 -0.000463 -P 1.46814 13.16797 10.23608 0.000748 -0.000687 3.2e-5 -P 1.46179 10.24374 13.16537 0.000773 -0.000177 -0.000463 -P 7.31354 4.37834 1.46858 7.9e-5 0.002096 -0.000908 -P 7.30539 1.43687 4.36376 0.000939 0.001679 0.000779 -P 4.37834 7.31354 1.46858 0.002096 7.9e-5 -0.000908 -P 4.38381 1.45939 7.31271 0.000256 -0.000646 -0.000157 -P 1.43687 7.30539 4.36376 0.001679 0.000939 0.000779 -P 1.45939 4.38381 7.31271 -0.000646 0.000256 -0.000157 -P 16.10187 13.17558 13.16284 -0.000529 -0.000909 0.000634 -P 13.17558 16.10187 13.16284 -0.000909 -0.000529 0.000634 -P 13.17767 13.17767 16.0978 -0.000568 -0.000568 -0.000496 -P 16.09867 4.38499 4.38623 -0.000102 0.000196 0.000247 -P 4.38499 16.09867 4.38623 0.000196 -0.000102 0.000247 -P 4.38361 4.38361 16.0978 0.000568 0.000568 -0.000496 -P 13.18108 4.3802 1.45951 -0.001117 0.001117 0.000114 -P 13.17629 1.4626 4.38623 -0.000196 0.000102 0.000247 -P 4.3802 13.18108 1.45951 0.001117 -0.001117 0.000114 -P 1.4626 13.17629 4.38623 0.000102 -0.000196 0.000247 -P 4.38569 1.4594 13.16284 0.000909 0.000529 0.000634 -P 1.4594 4.38569 13.16284 0.000529 0.000909 0.000634 -P 16.10922 16.10922 10.23029 -0.001338 -0.001338 0.002409 -P 16.10582 10.24597 16.09773 -0.001025 0.001057 -0.001528 -P 10.24597 16.10582 16.09773 0.001057 -0.001025 -0.001528 -P 16.1058 7.30796 1.4584 -0.001036 0.00094 -0.000669 -P 16.09684 1.46443 7.30897 -0.000259 0.000259 0.000256 -P 7.30796 16.1058 1.4584 0.00094 -0.001036 -0.000669 -P 1.46443 16.09684 7.30897 0.000259 -0.000259 0.000256 -P 7.3153 1.45546 16.09773 -0.001057 0.001025 -0.001528 -P 1.45546 7.3153 16.09773 0.001025 -0.001057 -0.001528 -P 10.25331 1.45547 1.4584 -0.00094 0.001036 -0.000669 -P 1.45547 10.25331 1.4584 0.001036 -0.00094 -0.000669 -P 1.45205 1.45205 10.23029 0.001338 0.001338 0.002409 -P 16.10071 16.10071 4.38341 7.4e-5 7.4e-5 -0.000475 -P 16.09374 4.38618 16.08256 0.000422 -0.000129 -0.00026 -P 16.10716 13.17902 1.45004 -0.000876 -6.2e-5 0.000166 -P 13.17902 16.10716 1.45004 -6.2e-5 -0.000876 0.000166 -P 4.38618 16.09374 16.08256 -0.000129 0.000422 -0.00026 -P 16.09364 1.46763 13.15696 8.4e-5 -8.4e-5 0.000705 -P 13.17509 1.46753 16.08256 0.000129 -0.000422 -0.00026 -P 1.46763 16.09364 13.15696 -8.4e-5 8.4e-5 0.000705 -P 1.46753 13.17509 16.08256 -0.000422 0.000129 -0.00026 -P 4.38225 1.45412 1.45004 6.2e-5 0.000876 0.000166 -P 1.45412 4.38225 1.45004 0.000876 6.2e-5 0.000166 -P 1.46057 1.46057 4.38341 -7.4e-5 -7.4e-5 -0.000475 -P 16.10209 16.10209 16.08459 -0.000496 -0.000496 3.5e-5 -P 16.09861 1.46267 1.45438 0.000384 -0.000384 -0.000294 -P 1.46267 16.09861 1.45438 -0.000384 0.000384 -0.000294 -P 1.45919 1.45919 16.08459 0.000496 0.000496 3.5e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96398438 stress="-6.86448 0.65363 0.0 0.65363 -6.86448 0.0 0.0 0.0 -5.629" pbc="T T T" -In 11.78213 8.78995 8.7052 0.003192 0.006057 0.001186 -In 8.78995 11.78213 8.7052 0.006057 0.003192 0.001186 -In 8.78064 8.78064 12.19781 -0.0 -0.0 0.03367 -In 8.78064 8.78064 5.85594 -0.0 -0.0 -0.004149 -In 8.77132 5.77915 8.7052 -0.006057 -0.003192 0.001186 -In 5.77915 8.77132 8.7052 -0.003192 -0.006057 0.001186 -In 11.76962 11.76962 11.75966 -0.011389 -0.011389 -0.015411 -In 11.71916 11.71916 5.82389 0.001171 0.001171 -0.000758 -In 11.68136 5.87992 11.67342 0.005605 -0.005605 -0.0052 -In 5.87992 11.68136 11.67342 -0.005605 0.005605 -0.0052 -In 11.7029 5.85838 5.82334 -0.001665 0.001665 0.002467 -In 5.85838 11.7029 5.82334 0.001665 -0.001665 0.002467 -In 5.79165 5.79165 11.75966 0.011389 0.011389 -0.015411 -In 5.84211 5.84211 5.82389 -0.001171 -0.001171 -0.000758 -In 14.63558 11.70944 8.76762 0.00144 -0.000126 -0.002233 -In 14.63877 8.78582 11.70558 -0.001331 -0.001701 -0.001671 -In 11.70944 14.63558 8.76762 -0.000126 0.00144 -0.002233 -In 11.76506 8.80313 14.72257 -0.000474 -0.004038 -0.001443 -In 8.78582 14.63877 11.70558 -0.001701 -0.001331 -0.001671 -In 8.80313 11.76506 14.72257 -0.004038 -0.000474 -0.001443 -In 14.67282 8.7786 5.80577 -0.005072 0.00651 0.003462 -In 14.6274 5.85398 8.77038 -0.000964 0.001178 0.00191 -In 8.7786 14.67282 5.80577 0.00651 -0.005072 0.003462 -In 5.85398 14.6274 8.77038 0.001178 -0.000964 0.00191 -In 8.75815 5.79621 14.72257 0.004038 0.000474 -0.001443 -In 5.79621 8.75815 14.72257 0.000474 0.004038 -0.001443 -In 11.71518 8.7833 2.92844 -0.001148 -0.000127 -0.000272 -In 8.7833 11.71518 2.92844 -0.000127 -0.001148 -0.000272 -In 11.70729 2.93387 8.77038 -0.001178 0.000964 0.00191 -In 8.77546 2.9225 11.70558 0.001701 0.001331 -0.001671 -In 2.93387 11.70729 8.77038 0.000964 -0.001178 0.00191 -In 2.9225 8.77546 11.70558 0.001331 0.001701 -0.001671 -In 8.77798 5.8461 2.92844 0.000127 0.001148 -0.000272 -In 8.78267 2.88845 5.80577 -0.00651 0.005072 0.003462 -In 5.8461 8.77798 2.92844 0.001148 0.000127 -0.000272 -In 5.85183 2.9257 8.76762 0.000126 -0.00144 -0.002233 -In 2.88845 8.78267 5.80577 0.005072 -0.00651 0.003462 -In 2.9257 5.85183 8.76762 -0.00144 0.000126 -0.002233 -In 14.65533 14.65533 11.69784 -0.00199 -0.00199 -0.003323 -In 14.64977 11.71751 14.64114 0.000355 -0.000803 0.00022 -In 11.71751 14.64977 14.64114 -0.000803 0.000355 0.00022 -In -0.0 8.78064 8.77278 0.0 -0.0 -0.000196 -In 14.6398 14.6398 5.84911 0.000257 0.000257 -0.000969 -In 14.63207 5.84924 14.6188 0.003172 0.002022 0.002472 -In 8.78064 -0.0 8.77278 -0.0 -0.0 -0.000196 -In 8.78064 8.78064 0.02459 -0.0 -0.0 0.001899 -In 5.84924 14.63207 14.6188 0.002022 0.003172 0.002472 -In 14.64888 11.7187 2.91804 0.000286 0.000241 0.000137 -In 11.7187 14.64888 2.91804 0.000241 0.000286 0.000137 -In 14.62469 2.93658 11.70168 0.001598 -0.001598 -0.002488 -In 11.71204 2.9292 14.6188 -0.002022 -0.003172 0.002472 -In 2.93658 14.62469 11.70168 -0.001598 0.001598 -0.002488 -In 14.64273 5.84547 2.91744 -0.001347 0.001013 -0.000609 -In 2.9292 11.71204 14.6188 -0.003172 -0.002022 0.002472 -In 14.63266 2.92861 5.85011 0.000343 -0.000343 -0.000544 -In 5.84547 14.64273 2.91744 0.001013 -0.001347 -0.000609 -In 2.92861 14.63266 5.85011 -0.000343 0.000343 -0.000544 -In 5.84377 2.91151 14.64114 0.000803 -0.000355 0.00022 -In 2.91151 5.84377 14.64114 -0.000355 0.000803 0.00022 -In 11.71581 2.91855 2.91744 -0.001013 0.001347 -0.000609 -In 2.91855 11.71581 2.91744 0.001347 -0.001013 -0.000609 -In 2.90594 2.90594 11.69784 0.00199 0.00199 -0.003323 -In 5.84258 2.91239 2.91804 -0.000241 -0.000286 0.000137 -In 2.91239 5.84258 2.91804 -0.000286 -0.000241 0.000137 -In 2.92147 2.92147 5.84911 -0.000257 -0.000257 -0.000969 -In 0.0006 11.7085 11.69889 0.000575 -0.000171 -0.001241 -In 11.7085 0.0006 11.69889 -0.000171 0.000575 -0.001241 -In 11.72526 11.72526 0.02076 -0.000513 -0.000513 -0.00039 -In 0.0038 11.71386 5.85199 -0.001117 0.000366 -0.001176 -In 17.56068 5.85277 11.69889 -0.000575 0.000171 -0.001241 -In 11.71386 0.0038 5.85199 0.000366 -0.001117 -0.001176 -In 11.71254 5.84873 0.01344 0.000371 -0.000371 4.3e-5 -In 5.85277 17.56068 11.69889 0.000171 -0.000575 -0.001241 -In 17.55748 5.84741 5.85199 0.001117 -0.000366 -0.001176 -In 5.84873 11.71254 0.01344 -0.000371 0.000371 4.3e-5 -In 5.84741 17.55748 5.85199 -0.000366 0.001117 -0.001176 -In 5.83601 5.83601 0.02076 0.000513 0.000513 -0.00039 -In 0.00632 14.63553 8.77429 -0.00032 -0.000377 -0.000478 -In 14.63553 0.00632 8.77429 -0.000377 -0.00032 -0.000478 -In -0.0 8.78064 14.63053 -0.0 -0.0 -0.000316 -In 14.65649 8.78724 0.01578 -0.000915 -0.004539 -0.001889 -In 8.78064 -0.0 14.63053 -0.0 -0.0 -0.000316 -In 8.78724 14.65649 0.01578 -0.004539 -0.000915 -0.001889 -In -0.0 8.78064 2.90466 -0.0 -0.0 0.000483 -In 17.55495 2.92574 8.77429 0.00032 0.000377 -0.000478 -In 8.78064 -0.0 2.90466 0.0 -0.0 0.000483 -In 2.92574 17.55495 8.77429 0.000377 0.00032 -0.000478 -In 8.77403 2.90478 0.01578 0.004539 0.000915 -0.001889 -In 2.90478 8.77403 0.01578 0.000915 0.004539 -0.001889 -In 0.00373 14.63825 14.62384 0.000776 -0.001367 -0.000482 -In 14.63825 0.00373 14.62384 -0.001367 0.000776 -0.000482 -In 14.64364 14.64364 17.55386 0.000209 0.000209 -0.000533 -In 0.00256 14.63831 2.92166 -8.2e-5 0.000183 -0.001018 -In 14.63831 0.00256 2.92166 0.000183 -8.2e-5 -0.001018 -In 17.55754 2.92302 14.62384 -0.000776 0.001367 -0.000482 -In 14.63774 2.92353 17.54991 -0.000878 0.000878 -0.000781 -In 2.92302 17.55754 14.62384 0.001367 -0.000776 -0.000482 -In 2.92353 14.63774 17.54991 0.000878 -0.000878 -0.000781 -In 17.55871 2.92296 2.92166 8.2e-5 -0.000183 -0.001018 -In 2.92296 17.55871 2.92166 -0.000183 8.2e-5 -0.001018 -In 2.91764 2.91764 17.55386 -0.000209 -0.000209 -0.000533 -In -0.0 -0.0 11.70208 0.0 -0.0 -0.00193 -In 0.00683 11.71575 17.54921 0.000336 -0.000747 -0.00104 -In 11.71575 0.00683 17.54921 -0.000747 0.000336 -0.00104 -In -0.0 -0.0 5.84935 -0.0 -0.0 -0.001356 -In 17.55445 5.84553 17.54921 -0.000336 0.000747 -0.00104 -In 5.84553 17.55445 17.54921 0.000747 -0.000336 -0.00104 -In -0.0 -0.0 17.55352 0.0 -0.0 -0.001211 -P 8.78064 8.78064 9.81526 0.0 -0.0 -0.001169 -P 10.45797 10.45797 10.0569 0.007638 0.007638 0.006708 -P 10.25441 7.30686 7.30379 0.000826 -0.000826 -0.012499 -P 7.30686 10.25441 7.30379 -0.000826 0.000826 -0.012499 -P 7.1033 7.1033 10.0569 -0.007638 -0.007638 0.006708 -P 13.22725 10.26112 7.24195 0.002036 -0.006172 -0.000324 -P 13.17143 7.33212 10.23648 -0.002531 -0.001372 0.001363 -P 10.26112 13.22725 7.24195 -0.006172 0.002036 -0.000324 -P 10.32361 7.23766 13.34695 0.002283 -0.002283 0.010205 -P 7.33212 13.17143 10.23648 -0.001372 -0.002531 0.001363 -P 7.23766 10.32361 13.34695 -0.002283 0.002283 0.010205 -P 10.24404 10.24404 4.38562 -0.001055 -0.001055 -0.000599 -P 10.22915 4.38984 10.23648 0.001372 0.002531 0.001363 -P 4.38984 10.22915 10.23648 0.002531 0.001372 0.001363 -P 7.31723 7.31723 4.38562 0.001055 0.001055 -0.000599 -P 7.30016 4.33402 7.24195 0.006172 -0.002036 -0.000324 -P 4.33402 7.30016 7.24195 -0.002036 0.006172 -0.000324 -P 13.19822 13.19822 10.23561 0.002652 0.002652 0.002126 -P 13.18539 10.24064 13.19399 -0.002095 0.002224 -0.003575 -P 10.24064 13.18539 13.19399 0.002224 -0.002095 -0.003575 -P 13.18645 7.31214 4.37139 -0.002352 -0.001408 0.000509 -P 13.16454 4.39673 7.30123 0.00056 -0.00056 0.002348 -P 7.31214 13.18645 4.37139 -0.001408 -0.002352 0.000509 -P 4.39673 13.16454 7.30123 -0.00056 0.00056 0.002348 -P 7.32064 4.37589 13.19399 -0.002224 0.002095 -0.003575 -P 4.37589 7.32064 13.19399 0.002095 -0.002224 -0.003575 -P 10.24913 4.37483 4.37139 0.001408 0.002352 0.000509 -P 4.37483 10.24913 4.37139 0.002352 0.001408 0.000509 -P 4.36305 4.36305 10.23561 -0.002652 -0.002652 0.002126 -P 16.09628 10.24639 10.23611 0.000414 -0.000383 0.00185 -P 10.24639 16.09628 10.23611 -0.000383 0.000414 0.00185 -P 10.25331 10.25331 16.13689 -1.1e-5 -1.1e-5 6.9e-5 -P 16.09769 7.31713 7.30957 0.001214 -0.000726 0.00162 -P 13.18524 13.18524 4.37113 -0.000771 -0.000771 -0.000919 -P 13.15071 4.41057 13.14828 0.005758 -0.005758 0.003657 -P 7.31713 16.09769 7.30957 -0.000726 0.001214 0.00162 -P 7.30797 7.30797 16.13689 1.1e-5 1.1e-5 6.9e-5 -P 4.41057 13.15071 13.14828 -0.005758 0.005758 0.003657 -P 10.24857 7.31271 1.47168 -0.00047 0.00047 -0.001711 -P 7.31271 10.24857 1.47168 0.00047 -0.00047 -0.001711 -P 10.24415 1.46358 7.30957 0.000726 -0.001214 0.00162 -P 7.31489 1.46499 10.23611 0.000383 -0.000414 0.00185 -P 1.46358 10.24415 7.30957 -0.001214 0.000726 0.00162 -P 1.46499 7.31489 10.23611 -0.000414 0.000383 0.00185 -P 4.37604 4.37604 4.37113 0.000771 0.000771 -0.000919 -P 16.10189 13.17744 7.31259 0.001323 -0.000348 0.00058 -P 13.17744 16.10189 7.31259 -0.000348 0.001323 0.00058 -P 16.09945 7.31747 13.16534 -0.001216 0.001223 -0.001189 -P 13.20831 7.30185 16.13326 0.000652 0.00491 -0.00029 -P 7.31747 16.09945 13.16534 0.001223 -0.001216 -0.001189 -P 7.30185 13.20831 16.13326 0.00491 0.000652 -0.00029 -P 16.12415 10.25587 4.36389 -0.001138 -0.001805 0.000595 -P 16.09302 4.3934 10.23606 -0.000259 0.000582 -0.000298 -P 10.25587 16.12415 4.36389 -0.001805 -0.001138 0.000595 -P 10.25943 4.35296 16.13326 -0.00491 -0.000652 -0.00029 -P 4.3934 16.09302 10.23606 0.000582 -0.000259 -0.000298 -P 4.35296 10.25943 16.13326 -0.000652 -0.00491 -0.00029 -P 13.18277 10.24768 1.46853 -0.002331 0.000466 -0.000793 -P 10.24768 13.18277 1.46853 0.000466 -0.002331 -0.000793 -P 13.16788 1.46826 10.23606 -0.000582 0.000259 -0.000298 -P 10.24381 1.46183 13.16534 -0.001223 0.001216 -0.001189 -P 1.46826 13.16788 10.23606 0.000259 -0.000582 -0.000298 -P 1.46183 10.24381 13.16534 0.001216 -0.001223 -0.001189 -P 7.3136 4.37851 1.46853 -0.000466 0.002331 -0.000793 -P 7.3054 1.43712 4.36389 0.001805 0.001138 0.000595 -P 4.37851 7.3136 1.46853 0.002331 -0.000466 -0.000793 -P 4.38383 1.45938 7.31259 0.000348 -0.001323 0.00058 -P 1.43712 7.3054 4.36389 0.001138 0.001805 0.000595 -P 1.45938 4.38383 7.31259 -0.001323 0.000348 0.00058 -P 16.10178 13.17549 13.16281 -0.000105 -0.00082 0.00138 -P 13.17549 16.10178 13.16281 -0.00082 -0.000105 0.00138 -P 13.17761 13.17761 16.09775 -0.000378 -0.000378 -0.000196 -P 16.09868 4.38496 4.38618 -0.000378 0.000783 0.001112 -P 4.38496 16.09868 4.38618 0.000783 -0.000378 0.001112 -P 4.38366 4.38366 16.09775 0.000378 0.000378 -0.000196 -P 13.18098 4.3803 1.45949 -0.001214 0.001214 0.00086 -P 13.17631 1.46259 4.38618 -0.000783 0.000378 0.001112 -P 4.3803 13.18098 1.45949 0.001214 -0.001214 0.00086 -P 1.46259 13.17631 4.38618 0.000378 -0.000783 0.001112 -P 4.38579 1.45949 13.16281 0.00082 0.000105 0.00138 -P 1.45949 4.38579 13.16281 0.000105 0.00082 0.00138 -P 16.10906 16.10906 10.23041 -0.001207 -0.001207 0.003457 -P 16.10569 10.24597 16.09759 -0.000526 0.002187 -0.001412 -P 10.24597 16.10569 16.09759 0.002187 -0.000526 -0.001412 -P 16.10574 7.30797 1.45835 -0.00139 0.001925 -0.000266 -P 16.09685 1.46443 7.30892 -0.000585 0.000585 0.00097 -P 7.30797 16.10574 1.45835 0.001925 -0.00139 -0.000266 -P 1.46443 16.09685 7.30892 0.000585 -0.000585 0.00097 -P 7.31531 1.45559 16.09759 -0.002187 0.000526 -0.001412 -P 1.45559 7.31531 16.09759 0.000526 -0.002187 -0.001412 -P 10.2533 1.45553 1.45835 -0.001925 0.00139 -0.000266 -P 1.45553 10.2533 1.45835 0.00139 -0.001925 -0.000266 -P 1.45222 1.45222 10.23041 0.001207 0.001207 0.003457 -P 16.10071 16.10071 4.38327 0.000189 0.000189 0.000519 -P 16.09372 4.38621 16.08248 0.001281 -0.000624 0.000893 -P 16.1071 13.17905 1.45002 -0.00121 -0.000414 0.000964 -P 13.17905 16.1071 1.45002 -0.000414 -0.00121 0.000964 -P 4.38621 16.09372 16.08248 -0.000624 0.001281 0.000893 -P 16.0936 1.46767 13.15699 0.000887 -0.000887 0.001011 -P 13.17507 1.46755 16.08248 0.000624 -0.001281 0.000893 -P 1.46767 16.0936 13.15699 -0.000887 0.000887 0.001011 -P 1.46755 13.17507 16.08248 -0.001281 0.000624 0.000893 -P 4.38223 1.45417 1.45002 0.000414 0.00121 0.000964 -P 1.45417 4.38223 1.45002 0.00121 0.000414 0.000964 -P 1.46057 1.46057 4.38327 -0.000189 -0.000189 0.000519 -P 16.10206 16.10206 16.0845 -0.000722 -0.000722 0.001428 -P 16.09865 1.46263 1.45429 0.000393 -0.000393 0.000494 -P 1.46263 16.09865 1.45429 -0.000393 0.000393 0.000494 -P 1.45922 1.45922 16.0845 0.000722 0.000722 0.001428 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96415803 stress="-6.86049 0.66584 0.0 0.66584 -6.86049 0.0 0.0 0.0 -5.62972" pbc="T T T" -In 11.78203 8.78985 8.70486 0.001904 0.006313 0.003236 -In 8.78985 11.78203 8.70486 0.006313 0.001904 0.003236 -In 8.78064 8.78064 12.19994 0.0 -0.0 0.024954 -In 8.78064 8.78064 5.85574 0.0 -0.0 -0.005371 -In 8.77142 5.77925 8.70486 -0.006313 -0.001904 0.003236 -In 5.77925 8.77142 8.70486 -0.001904 -0.006313 0.003236 -In 11.76907 11.76907 11.75864 -0.008087 -0.008087 -0.009611 -In 11.71919 11.71919 5.82377 0.000744 0.000744 0.000215 -In 11.68208 5.8792 11.67354 0.003601 -0.003601 -0.003405 -In 5.8792 11.68208 11.67354 -0.003601 0.003601 -0.003405 -In 11.70284 5.85844 5.82363 0.000165 -0.000165 4.3e-5 -In 5.85844 11.70284 5.82363 -0.000165 0.000165 4.3e-5 -In 5.7922 5.7922 11.75864 0.008087 0.008087 -0.009611 -In 5.84209 5.84209 5.82377 -0.000744 -0.000744 0.000215 -In 14.63571 11.70948 8.76762 0.000953 -0.000365 -0.001983 -In 14.63861 8.78577 11.70549 -0.001438 -0.001259 -0.000908 -In 11.70948 14.63571 8.76762 -0.000365 0.000953 -0.001983 -In 11.76501 8.8031 14.72246 0.000555 -0.001945 -0.000898 -In 8.78577 14.63861 11.70549 -0.001259 -0.001438 -0.000908 -In 8.8031 11.76501 14.72246 -0.001945 0.000555 -0.000898 -In 14.67255 8.77873 5.806 -0.003404 0.004101 0.001889 -In 14.62733 5.85415 8.77046 -0.000692 0.000672 0.00184 -In 8.77873 14.67255 5.806 0.004101 -0.003404 0.001889 -In 5.85415 14.62733 8.77046 0.000672 -0.000692 0.00184 -In 8.75818 5.79627 14.72246 0.001945 -0.000555 -0.000898 -In 5.79627 8.75818 14.72246 -0.000555 0.001945 -0.000898 -In 11.71508 8.7833 2.9284 -0.000679 -0.000458 -0.000304 -In 8.7833 11.71508 2.9284 -0.000458 -0.000679 -0.000304 -In 11.70713 2.93394 8.77046 -0.000672 0.000692 0.00184 -In 8.7755 2.92266 11.70549 0.001259 0.001438 -0.000908 -In 2.93394 11.70713 8.77046 0.000692 -0.000672 0.00184 -In 2.92266 8.7755 11.70549 0.001438 0.001259 -0.000908 -In 8.77797 5.8462 2.9284 0.000458 0.000679 -0.000304 -In 8.78254 2.88873 5.806 -0.004101 0.003404 0.001889 -In 5.8462 8.77797 2.9284 0.000679 0.000458 -0.000304 -In 5.85179 2.92556 8.76762 0.000365 -0.000953 -0.001983 -In 2.88873 8.78254 5.806 0.003404 -0.004101 0.001889 -In 2.92556 5.85179 8.76762 -0.000953 0.000365 -0.001983 -In 14.65512 14.65512 11.69781 -0.001035 -0.001035 -0.001609 -In 14.64967 11.71747 14.64107 -0.000306 -0.00072 -0.000273 -In 11.71747 14.64967 14.64107 -0.00072 -0.000306 -0.000273 -In -0.0 8.78064 8.77278 0.0 -0.0 0.000451 -In 14.63982 14.63982 5.84904 7.4e-5 7.4e-5 -0.000264 -In 14.63222 5.84933 14.61891 0.003108 0.002187 0.002627 -In 8.78064 -0.0 8.77278 0.0 -0.0 0.000451 -In 8.78064 8.78064 0.02463 0.0 -0.0 0.00142 -In 5.84933 14.63222 14.61891 0.002187 0.003108 0.002627 -In 14.64882 11.71868 2.91802 0.000295 -0.000573 -0.000165 -In 11.71868 14.64882 2.91802 -0.000573 0.000295 -0.000165 -In 14.6248 2.93647 11.70157 0.002191 -0.002191 -0.002229 -In 11.71194 2.92905 14.61891 -0.002187 -0.003108 0.002627 -In 2.93647 14.6248 11.70157 -0.002191 0.002191 -0.002229 -In 14.64263 5.84556 2.9175 -0.001013 0.001033 -0.000641 -In 2.92905 11.71194 14.61891 -0.003108 -0.002187 0.002627 -In 14.63264 2.92863 5.8501 0.0003 -0.0003 -0.000285 -In 5.84556 14.64263 2.9175 0.001033 -0.001013 -0.000641 -In 2.92863 14.63264 5.8501 -0.0003 0.0003 -0.000285 -In 5.84381 2.91161 14.64107 0.00072 0.000306 -0.000273 -In 2.91161 5.84381 14.64107 0.000306 0.00072 -0.000273 -In 11.71572 2.91865 2.9175 -0.001033 0.001013 -0.000641 -In 2.91865 11.71572 2.9175 0.001013 -0.001033 -0.000641 -In 2.90615 2.90615 11.69781 0.001035 0.001035 -0.001609 -In 5.8426 2.91246 2.91802 0.000573 -0.000295 -0.000165 -In 2.91246 5.8426 2.91802 -0.000295 0.000573 -0.000165 -In 2.92146 2.92146 5.84904 -7.4e-5 -7.4e-5 -0.000264 -In 0.00061 11.7085 11.69884 0.000661 -2.7e-5 -0.000419 -In 11.7085 0.00061 11.69884 -2.7e-5 0.000661 -0.000419 -In 11.72521 11.72521 0.02068 -0.000431 -0.000431 -0.000555 -In 0.0038 11.71381 5.85194 -0.001236 0.000221 -0.001185 -In 17.56067 5.85277 11.69884 -0.000661 2.7e-5 -0.000419 -In 11.71381 0.0038 5.85194 0.000221 -0.001236 -0.001185 -In 11.71253 5.84875 0.01335 0.000284 -0.000284 -0.000579 -In 5.85277 17.56067 11.69884 2.7e-5 -0.000661 -0.000419 -In 17.55748 5.84747 5.85194 0.001236 -0.000221 -0.001185 -In 5.84875 11.71253 0.01335 -0.000284 0.000284 -0.000579 -In 5.84747 17.55748 5.85194 -0.000221 0.001236 -0.001185 -In 5.83606 5.83606 0.02068 0.000431 0.000431 -0.000555 -In 0.0063 14.63551 8.77429 -0.000308 -3.3e-5 7.8e-5 -In 14.63551 0.0063 8.77429 -3.3e-5 -0.000308 7.8e-5 -In -0.0 8.78064 14.6305 0.0 -0.0 -0.000442 -In 14.65637 8.78713 0.01563 -0.000387 -0.002852 -0.001279 -In 8.78064 -0.0 14.6305 0.0 -0.0 -0.000442 -In 8.78713 14.65637 0.01563 -0.002852 -0.000387 -0.001279 -In -0.0 8.78064 2.90476 0.0 -0.0 -2.1e-5 -In 17.55497 2.92576 8.77429 0.000308 3.3e-5 7.8e-5 -In 8.78064 -0.0 2.90476 0.0 -0.0 -2.1e-5 -In 2.92576 17.55497 8.77429 3.3e-5 0.000308 7.8e-5 -In 8.77414 2.90491 0.01563 0.002852 0.000387 -0.001279 -In 2.90491 8.77414 0.01563 0.000387 0.002852 -0.001279 -In 0.00371 14.63821 14.62381 0.000496 -0.001142 -0.000551 -In 14.63821 0.00371 14.62381 -0.001142 0.000496 -0.000551 -In 14.64362 14.64362 17.55384 -0.000165 -0.000165 -0.000568 -In 0.00257 14.63832 2.92161 -1.5e-5 -0.000172 -0.000763 -In 14.63832 0.00257 2.92161 -0.000172 -1.5e-5 -0.000763 -In 17.55756 2.92307 14.62381 -0.000496 0.001142 -0.000551 -In 14.63771 2.92356 17.54993 -0.000977 0.000977 -0.000625 -In 2.92307 17.55756 14.62381 0.001142 -0.000496 -0.000551 -In 2.92356 14.63771 17.54993 0.000977 -0.000977 -0.000625 -In 17.55871 2.92296 2.92161 1.5e-5 0.000172 -0.000763 -In 2.92296 17.55871 2.92161 0.000172 1.5e-5 -0.000763 -In 2.91765 2.91765 17.55384 0.000165 0.000165 -0.000568 -In -0.0 -0.0 11.70204 0.0 -0.0 -0.001624 -In 0.00679 11.71574 17.54919 0.000455 -0.000978 -0.000577 -In 11.71574 0.00679 17.54919 -0.000978 0.000455 -0.000577 -In -0.0 -0.0 5.84929 0.0 -0.0 -0.000523 -In 17.55448 5.84554 17.54919 -0.000455 0.000978 -0.000577 -In 5.84554 17.55448 17.54919 0.000978 -0.000455 -0.000577 -In -0.0 -0.0 17.55343 0.0 -0.0 -0.001218 -P 8.78064 8.78064 9.81688 0.0 -0.0 0.002027 -P 10.45758 10.45758 10.05708 0.006738 0.006738 0.001084 -P 10.25433 7.30695 7.30324 -3.6e-5 3.6e-5 -0.008008 -P 7.30695 10.25433 7.30324 3.6e-5 -3.6e-5 -0.008008 -P 7.1037 7.1037 10.05708 -0.006738 -0.006738 0.001084 -P 13.22727 10.261 7.24203 0.000831 -0.003184 0.000184 -P 13.17117 7.33204 10.23652 -0.001688 -0.000362 0.000365 -P 10.261 13.22727 7.24203 -0.003184 0.000831 0.000184 -P 10.32407 7.23721 13.34738 0.00349 -0.00349 0.007745 -P 7.33204 13.17117 10.23652 -0.000362 -0.001688 0.000365 -P 7.23721 10.32407 13.34738 -0.00349 0.00349 0.007745 -P 10.24398 10.24398 4.38558 -0.000238 -0.000238 -0.000514 -P 10.22924 4.39011 10.23652 0.000362 0.001688 0.000365 -P 4.39011 10.22924 10.23652 0.001688 0.000362 0.000365 -P 7.3173 7.3173 4.38558 0.000238 0.000238 -0.000514 -P 7.30027 4.33401 7.24203 0.003184 -0.000831 0.000184 -P 4.33401 7.30027 7.24203 -0.000831 0.003184 0.000184 -P 13.19827 13.19827 10.23558 0.001327 0.001327 0.000662 -P 13.18521 10.24079 13.19379 -0.002699 0.001853 -0.004065 -P 10.24079 13.18521 13.19379 0.001853 -0.002699 -0.004065 -P 13.18621 7.31212 4.37147 -0.001188 -0.000649 0.000916 -P 13.16456 4.39671 7.30138 0.000237 -0.000237 0.002017 -P 7.31212 13.18621 4.37147 -0.000649 -0.001188 0.000916 -P 4.39671 13.16456 7.30138 -0.000237 0.000237 0.002017 -P 7.32049 4.37606 13.19379 -0.001853 0.002699 -0.004065 -P 4.37606 7.32049 13.19379 0.002699 -0.001853 -0.004065 -P 10.24916 4.37507 4.37147 0.000649 0.001188 0.000916 -P 4.37507 10.24916 4.37147 0.001188 0.000649 0.000916 -P 4.36301 4.36301 10.23558 -0.001327 -0.001327 0.000662 -P 16.09631 10.24636 10.23619 -2.7e-5 -0.000585 0.00119 -P 10.24636 16.09631 10.23619 -0.000585 -2.7e-5 0.00119 -P 10.25325 10.25325 16.13687 4.8e-5 4.8e-5 -0.000483 -P 16.09775 7.31712 7.30965 0.000187 -0.00025 0.000645 -P 13.18521 13.18521 4.37106 -0.000423 -0.000423 -0.000291 -P 13.15119 4.41009 13.14871 0.004345 -0.004345 0.002702 -P 7.31712 16.09775 7.30965 -0.00025 0.000187 0.000645 -P 7.30802 7.30802 16.13687 -4.8e-5 -4.8e-5 -0.000483 -P 4.41009 13.15119 13.14871 -0.004345 0.004345 0.002702 -P 10.24854 7.31273 1.47157 -0.000207 0.000207 -0.001204 -P 7.31273 10.24854 1.47157 0.000207 -0.000207 -0.001204 -P 10.24415 1.46353 7.30965 0.00025 -0.000187 0.000645 -P 7.31492 1.46496 10.23619 0.000585 2.7e-5 0.00119 -P 1.46353 10.24415 7.30965 -0.000187 0.00025 0.000645 -P 1.46496 7.31492 10.23619 2.7e-5 0.000585 0.00119 -P 4.37607 4.37607 4.37106 0.000423 0.000423 -0.000291 -P 16.10195 13.17742 7.31256 0.000973 -2.4e-5 2.5e-5 -P 13.17742 16.10195 7.31256 -2.4e-5 0.000973 2.5e-5 -P 16.09938 7.31749 13.16527 -0.000806 0.001294 -0.001337 -P 13.20823 7.30202 16.13311 0.000896 0.002922 0.000339 -P 7.31749 16.09938 13.16527 0.001294 -0.000806 -0.001337 -P 7.30202 13.20823 16.13311 0.002922 0.000896 0.000339 -P 16.124 10.25579 4.36397 -0.000825 -0.001433 0.000421 -P 16.09296 4.39346 10.23604 0.000142 0.000326 -0.000539 -P 10.25579 16.124 4.36397 -0.001433 -0.000825 0.000421 -P 10.25925 4.35304 16.13311 -0.002922 -0.000896 0.000339 -P 4.39346 16.09296 10.23604 0.000326 0.000142 -0.000539 -P 4.35304 10.25925 16.13311 -0.000896 -0.002922 0.000339 -P 13.18259 10.24767 1.46847 -0.000924 -1.9e-5 -0.000672 -P 10.24767 13.18259 1.46847 -1.9e-5 -0.000924 -0.000672 -P 13.16781 1.46832 10.23604 -0.000326 -0.000142 -0.000539 -P 10.24378 1.4619 13.16527 -0.001294 0.000806 -0.001337 -P 1.46832 13.16781 10.23604 -0.000142 -0.000326 -0.000539 -P 1.4619 10.24378 13.16527 0.000806 -0.001294 -0.001337 -P 7.3136 4.37868 1.46847 1.9e-5 0.000924 -0.000672 -P 7.30549 1.43728 4.36397 0.001433 0.000825 0.000421 -P 4.37868 7.3136 1.46847 0.000924 1.9e-5 -0.000672 -P 4.38386 1.45932 7.31256 2.4e-5 -0.000973 2.5e-5 -P 1.43728 7.30549 4.36397 0.000825 0.001433 0.000421 -P 1.45932 4.38386 7.31256 -0.000973 2.4e-5 2.5e-5 -P 16.10174 13.17541 13.16287 -2.0e-5 -0.000474 0.000623 -P 13.17541 16.10174 13.16287 -0.000474 -2.0e-5 0.000623 -P 13.17757 13.17757 16.09773 -0.00019 -0.00019 -1.7e-5 -P 16.09867 4.38499 4.38621 -0.000453 0.000844 0.000457 -P 4.38499 16.09867 4.38621 0.000844 -0.000453 0.000457 -P 4.3837 4.3837 16.09773 0.00019 0.00019 -1.7e-5 -P 13.18088 4.38039 1.45952 -0.000725 0.000725 0.000554 -P 13.17629 1.46261 4.38621 -0.000844 0.000453 0.000457 -P 4.38039 13.18088 1.45952 0.000725 -0.000725 0.000554 -P 1.46261 13.17629 4.38621 0.000453 -0.000844 0.000457 -P 4.38586 1.45953 13.16287 0.000474 2.0e-5 0.000623 -P 1.45953 4.38586 13.16287 2.0e-5 0.000474 0.000623 -P 16.10894 16.10894 10.23061 -0.000768 -0.000768 0.002027 -P 16.10561 10.24607 16.09747 -0.0003 0.000963 -0.000509 -P 10.24607 16.10561 16.09747 0.000963 -0.0003 -0.000509 -P 16.10565 7.30806 1.45831 -0.000658 0.001281 0.000144 -P 16.09682 1.46445 7.30894 -0.000235 0.000235 0.000844 -P 7.30806 16.10565 1.45831 0.001281 -0.000658 0.000144 -P 1.46445 16.09682 7.30894 0.000235 -0.000235 0.000844 -P 7.31521 1.45567 16.09747 -0.000963 0.0003 -0.000509 -P 1.45567 7.31521 16.09747 0.0003 -0.000963 -0.000509 -P 10.25321 1.45562 1.45831 -0.001281 0.000658 0.000144 -P 1.45562 10.25321 1.45831 0.000658 -0.001281 0.000144 -P 1.45234 1.45234 10.23061 0.000768 0.000768 0.002027 -P 16.10071 16.10071 4.38324 0.000144 0.000144 0.000424 -P 16.09377 4.38619 16.08248 0.001192 -0.000524 0.001547 -P 16.10702 13.17904 1.45006 -0.000702 -0.000597 0.00074 -P 13.17904 16.10702 1.45006 -0.000597 -0.000702 0.00074 -P 4.38619 16.09377 16.08248 -0.000524 0.001192 0.001547 -P 16.09362 1.46765 13.15705 0.001081 -0.001081 0.000584 -P 13.17508 1.46751 16.08248 0.000524 -0.001192 0.001547 -P 1.46765 16.09362 13.15705 -0.001081 0.001081 0.000584 -P 1.46751 13.17508 16.08248 -0.001192 0.000524 0.001547 -P 4.38223 1.45425 1.45006 0.000597 0.000702 0.00074 -P 1.45425 4.38223 1.45006 0.000702 0.000597 0.00074 -P 1.46056 1.46056 4.38324 -0.000144 -0.000144 0.000424 -P 16.10201 16.10201 16.08452 -0.00048 -0.00048 0.000933 -P 16.09868 1.46259 1.45428 4.6e-5 -4.6e-5 0.000203 -P 1.46259 16.09868 1.45428 -4.6e-5 4.6e-5 0.000203 -P 1.45926 1.45926 16.08452 0.00048 0.00048 0.000933 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.96429845 stress="-6.85048 0.69343 0.0 0.69343 -6.85048 0.0 0.0 0.0 -5.63113" pbc="T T T" -In 11.78178 8.78962 8.70409 -0.001375 0.006552 0.007964 -In 8.78962 11.78178 8.70409 0.006552 -0.001375 0.007964 -In 8.78064 8.78064 12.20487 -0.0 0.0 0.006207 -In 8.78064 8.78064 5.85527 -0.0 0.0 -0.008323 -In 8.77165 5.77949 8.70409 -0.006552 0.001375 0.007964 -In 5.77949 8.77165 8.70409 0.001375 -0.006552 0.007964 -In 11.7678 11.7678 11.75628 -0.000189 -0.000189 0.003178 -In 11.71925 11.71925 5.82349 -0.000404 -0.000404 0.002369 -In 11.68375 5.87753 11.67382 -0.000782 0.000782 0.001155 -In 5.87753 11.68375 11.67382 0.000782 -0.000782 0.001155 -In 11.70269 5.85858 5.82432 0.004592 -0.004592 -0.004783 -In 5.85858 11.70269 5.82432 -0.004592 0.004592 -0.004783 -In 5.79347 5.79347 11.75628 0.000189 0.000189 0.003178 -In 5.84203 5.84203 5.82349 0.000404 0.000404 0.002369 -In 14.63603 11.70958 8.76761 -9.9e-5 -0.000857 -0.001204 -In 14.63824 8.78567 11.70527 -0.00167 -0.000183 0.000859 -In 11.70958 14.63603 8.76761 -0.000857 -9.9e-5 -0.001204 -In 11.76488 8.80303 14.7222 0.003003 0.003138 0.000494 -In 8.78567 14.63824 11.70527 -0.000183 -0.00167 0.000859 -In 8.80303 11.76488 14.7222 0.003138 0.003003 0.000494 -In 14.67191 8.77903 5.80651 0.000627 -0.001811 -0.001869 -In 14.62717 5.85453 8.77063 -4.8e-5 -0.000432 0.001553 -In 8.77903 14.67191 5.80651 -0.001811 0.000627 -0.001869 -In 5.85453 14.62717 8.77063 -0.000432 -4.8e-5 0.001553 -In 8.75824 5.79639 14.7222 -0.003138 -0.003003 0.000494 -In 5.79639 8.75824 14.7222 -0.003003 -0.003138 0.000494 -In 11.71484 8.7833 2.92831 -5.8e-5 -0.001184 -0.000651 -In 8.7833 11.71484 2.92831 -0.001184 -5.8e-5 -0.000651 -In 11.70674 2.9341 8.77063 0.000432 4.8e-5 0.001553 -In 8.7756 2.92303 11.70527 0.000183 0.00167 0.000859 -In 2.9341 11.70674 8.77063 4.8e-5 0.000432 0.001553 -In 2.92303 8.7756 11.70527 0.00167 0.000183 0.000859 -In 8.77797 5.84644 2.92831 0.001184 5.8e-5 -0.000651 -In 8.78225 2.88937 5.80651 0.001811 -0.000627 -0.001869 -In 5.84644 8.77797 2.92831 5.8e-5 0.001184 -0.000651 -In 5.85169 2.92524 8.76761 0.000857 9.9e-5 -0.001204 -In 2.88937 8.78225 5.80651 -0.000627 0.001811 -0.001869 -In 2.92524 5.85169 8.76761 9.9e-5 0.000857 -0.001204 -In 14.65463 14.65463 11.69774 0.001202 0.001202 0.0026 -In 14.64944 11.71738 14.64091 -0.001772 -0.000449 -0.001393 -In 11.71738 14.64944 14.64091 -0.000449 -0.001772 -0.001393 -In -0.0 8.78064 8.77276 -0.0 0.0 0.00196 -In 14.63985 14.63985 5.84887 -0.000377 -0.000377 0.001104 -In 14.63257 5.84956 14.61918 0.00307 0.002716 0.003083 -In 8.78064 -0.0 8.77276 -0.0 0.0 0.00196 -In 8.78064 8.78064 0.02473 -0.0 0.0 -0.000387 -In 5.84956 14.63257 14.61918 0.002716 0.00307 0.003083 -In 14.64867 11.71863 2.91796 0.000414 -0.002423 -0.000882 -In 11.71863 14.64867 2.91796 -0.002423 0.000414 -0.000882 -In 14.62506 2.93622 11.70131 0.003556 -0.003556 -0.001619 -In 11.71172 2.92871 14.61918 -0.002716 -0.00307 0.003083 -In 2.93622 14.62506 11.70131 -0.003556 0.003556 -0.001619 -In 14.6424 5.84576 2.91764 -0.00019 0.001035 -0.00066 -In 2.92871 11.71172 14.61918 -0.00307 -0.002716 0.003083 -In 14.6326 2.92868 5.85007 9.7e-5 -9.7e-5 0.000415 -In 5.84576 14.6424 2.91764 0.001035 -0.00019 -0.00066 -In 2.92868 14.6326 5.85007 -9.7e-5 9.7e-5 0.000415 -In 5.8439 2.91184 14.64091 0.000449 0.001772 -0.001393 -In 2.91184 5.8439 14.64091 0.001772 0.000449 -0.001393 -In 11.71551 2.91887 2.91764 -0.001035 0.00019 -0.00066 -In 2.91887 11.71551 2.91764 0.00019 -0.001035 -0.00066 -In 2.90665 2.90665 11.69774 -0.001202 -0.001202 0.0026 -In 5.84265 2.9126 2.91796 0.002423 -0.000414 -0.000882 -In 2.9126 5.84265 2.91796 -0.000414 0.002423 -0.000882 -In 2.92143 2.92143 5.84887 0.000377 0.000377 0.001104 -In 0.00062 11.70851 11.69872 0.000909 0.000243 0.001524 -In 11.70851 0.00062 11.69872 0.000243 0.000909 0.001524 -In 11.72511 11.72511 0.02049 -0.000384 -0.000384 -0.001335 -In 0.0038 11.71368 5.85183 -0.001461 -7.1e-5 -0.001167 -In 17.56065 5.85277 11.69872 -0.000909 -0.000243 0.001524 -In 11.71368 0.0038 5.85183 -7.1e-5 -0.001461 -0.001167 -In 11.71249 5.84879 0.01316 5.3e-5 -5.3e-5 -0.00193 -In 5.85277 17.56065 11.69872 -0.000243 -0.000909 0.001524 -In 17.55748 5.8476 5.85183 0.001461 7.1e-5 -0.001167 -In 5.84879 11.71249 0.01316 -5.3e-5 5.3e-5 -0.00193 -In 5.8476 17.55748 5.85183 7.1e-5 0.001461 -0.001167 -In 5.83617 5.83617 0.02049 0.000384 0.000384 -0.001335 -In 0.00625 14.63547 8.77431 -0.000285 0.000765 0.001462 -In 14.63547 0.00625 8.77431 0.000765 -0.000285 0.001462 -In -0.0 8.78064 14.63045 -0.0 0.0 -0.000758 -In 14.65608 8.78688 0.01531 0.00086 0.001233 0.000197 -In 8.78064 -0.0 14.63045 -0.0 0.0 -0.000758 -In 8.78688 14.65608 0.01531 0.001233 0.00086 0.000197 -In -0.0 8.78064 2.90501 -0.0 0.0 -0.001278 -In 17.55503 2.92581 8.77431 0.000285 -0.000765 0.001462 -In 8.78064 -0.0 2.90501 -0.0 0.0 -0.001278 -In 2.92581 17.55503 8.77431 -0.000765 0.000285 0.001462 -In 8.7744 2.90519 0.01531 -0.001233 -0.00086 0.000197 -In 2.90519 8.7744 0.01531 -0.00086 -0.001233 0.000197 -In 0.00367 14.63809 14.62376 -0.000268 -0.000512 -0.000712 -In 14.63809 0.00367 14.62376 -0.000512 -0.000268 -0.000712 -In 14.64358 14.64358 17.55379 -0.001045 -0.001045 -0.000664 -In 0.00257 14.63834 2.9215 0.000184 -0.001011 -0.000135 -In 14.63834 0.00257 2.9215 -0.001011 0.000184 -0.000135 -In 17.55761 2.92318 14.62376 0.000268 0.000512 -0.000712 -In 14.63763 2.92364 17.54999 -0.001112 0.001112 -0.000115 -In 2.92318 17.55761 14.62376 0.000512 0.000268 -0.000712 -In 2.92364 14.63763 17.54999 0.001112 -0.001112 -0.000115 -In 17.55871 2.92294 2.9215 -0.000184 0.001011 -0.000135 -In 2.92294 17.55871 2.9215 0.001011 -0.000184 -0.000135 -In 2.91769 2.91769 17.55379 0.001045 0.001045 -0.000664 -In -0.0 -0.0 11.70195 -0.0 0.0 -0.000321 -In 0.0067 11.71571 17.54915 0.000537 -0.001405 0.00058 -In 11.71571 0.0067 17.54915 -0.001405 0.000537 0.00058 -In -0.0 -0.0 5.84913 -0.0 0.0 0.001427 -In 17.55457 5.84556 17.54915 -0.000537 0.001405 0.00058 -In 5.84556 17.55457 17.54915 0.001405 -0.000537 0.00058 -In -0.0 -0.0 17.55323 -0.0 0.0 -0.001202 -P 8.78064 8.78064 9.82064 -0.0 0.0 0.009622 -P 10.45667 10.45667 10.05749 0.004738 0.004738 -0.0121 -P 10.25414 7.30714 7.30195 -0.00203 0.00203 0.002375 -P 7.30714 10.25414 7.30195 0.00203 -0.00203 0.002375 -P 7.10461 7.10461 10.05749 -0.004738 -0.004738 -0.0121 -P 13.2273 10.26074 7.24222 -0.001929 0.003781 0.001351 -P 13.17056 7.33184 10.23662 0.000279 0.002009 -0.001962 -P 10.26074 13.2273 7.24222 0.003781 -0.001929 0.001351 -P 10.32512 7.23616 13.34837 0.006258 -0.006258 0.002014 -P 7.33184 13.17056 10.23662 0.002009 0.000279 -0.001962 -P 7.23616 10.32512 13.34837 -0.006258 0.006258 0.002014 -P 10.24383 10.24383 4.38547 0.001658 0.001658 -0.000371 -P 10.22943 4.39072 10.23662 -0.002009 -0.000279 -0.001962 -P 4.39072 10.22943 10.23662 -0.000279 -0.002009 -0.001962 -P 7.31745 7.31745 4.38547 -0.001658 -0.001658 -0.000371 -P 7.30053 4.33398 7.24222 -0.003781 0.001929 0.001351 -P 4.33398 7.30053 7.24222 0.001929 -0.003781 0.001351 -P 13.19837 13.19837 10.23551 -0.001738 -0.001738 -0.002759 -P 13.18481 10.24113 13.19333 -0.004085 0.000971 -0.005247 -P 10.24113 13.18481 13.19333 0.000971 -0.004085 -0.005247 -P 13.18565 7.31205 4.37166 0.001501 0.001114 0.001793 -P 13.16462 4.39666 7.30171 -0.000498 0.000498 0.001218 -P 7.31205 13.18565 4.37166 0.001114 0.001501 0.001793 -P 4.39666 13.16462 7.30171 0.000498 -0.000498 0.001218 -P 7.32015 4.37646 13.19333 -0.000971 0.004085 -0.005247 -P 4.37646 7.32015 13.19333 0.004085 -0.000971 -0.005247 -P 10.24923 4.37562 4.37166 -0.001114 -0.001501 0.001793 -P 4.37562 10.24923 4.37166 -0.001501 -0.001114 0.001793 -P 4.3629 4.3629 10.23551 0.001738 0.001738 -0.002759 -P 16.09637 10.24628 10.23636 -0.001052 -0.001062 -0.000378 -P 10.24628 16.09637 10.23636 -0.001062 -0.001052 -0.000378 -P 10.25313 10.25313 16.13682 0.000161 0.000161 -0.001772 -P 16.09787 7.31711 7.30982 -0.002174 0.000866 -0.00162 -P 13.18515 13.18515 4.37088 0.000394 0.000394 0.001178 -P 13.15229 4.40898 13.14972 0.001115 -0.001115 0.000476 -P 7.31711 16.09787 7.30982 0.000866 -0.002174 -0.00162 -P 7.30815 7.30815 16.13682 -0.000161 -0.000161 -0.001772 -P 4.40898 13.15229 13.14972 -0.001115 0.001115 0.000476 -P 10.24849 7.31278 1.47132 0.000407 -0.000407 -4.1e-5 -P 7.31278 10.24849 1.47132 -0.000407 0.000407 -4.1e-5 -P 10.24416 1.46341 7.30982 -0.000866 0.002174 -0.00162 -P 7.31499 1.4649 10.23636 0.001062 0.001052 -0.000378 -P 1.46341 10.24416 7.30982 0.002174 -0.000866 -0.00162 -P 1.4649 7.31499 10.23636 0.001052 0.001062 -0.000378 -P 4.37613 4.37613 4.37088 -0.000394 -0.000394 0.001178 -P 16.1021 13.17736 7.31249 0.000168 0.000729 -0.001307 -P 13.17736 16.1021 7.31249 0.000729 0.000168 -0.001307 -P 16.09922 7.31756 13.16511 0.000147 0.001477 -0.00171 -P 13.20804 7.30242 16.13277 0.001505 -0.001671 0.001783 -P 7.31756 16.09922 13.16511 0.001477 0.000147 -0.00171 -P 7.30242 13.20804 16.13277 -0.001671 0.001505 0.001783 -P 16.12363 10.25559 4.36416 -0.000112 -0.000548 -1.3e-5 -P 16.09281 4.39361 10.23599 0.001071 -0.00027 -0.001135 -P 10.25559 16.12363 4.36416 -0.000548 -0.000112 -1.3e-5 -P 10.25885 4.35324 16.13277 0.001671 -0.001505 0.001783 -P 4.39361 16.09281 10.23599 -0.00027 0.001071 -0.001135 -P 4.35324 10.25885 16.13277 -0.001505 0.001671 0.001783 -P 13.18219 10.24767 1.46833 0.002334 -0.001149 -0.00041 -P 10.24767 13.18219 1.46833 -0.001149 0.002334 -0.00041 -P 13.16766 1.46846 10.23599 0.00027 -0.001071 -0.001135 -P 10.24372 1.46206 13.16511 -0.001477 -0.000147 -0.00171 -P 1.46846 13.16766 10.23599 -0.001071 0.00027 -0.001135 -P 1.46206 10.24372 13.16511 -0.000147 -0.001477 -0.00171 -P 7.31361 4.37908 1.46833 0.001149 -0.002334 -0.00041 -P 7.30569 1.43764 4.36416 0.000548 0.000112 -1.3e-5 -P 4.37908 7.31361 1.46833 -0.002334 0.001149 -0.00041 -P 4.38391 1.45917 7.31249 -0.000729 -0.000168 -0.001307 -P 1.43764 7.30569 4.36416 0.000112 0.000548 -1.3e-5 -P 1.45917 4.38391 7.31249 -0.000168 -0.000729 -0.001307 -P 16.10164 13.17523 13.16299 0.000218 0.000338 -0.001161 -P 13.17523 16.10164 13.16299 0.000338 0.000218 -0.001161 -P 13.17748 13.17748 16.09766 0.000263 0.000263 0.000388 -P 16.09863 4.38505 4.38627 -0.000615 0.000983 -0.001092 -P 4.38505 16.09863 4.38627 0.000983 -0.000615 -0.001092 -P 4.3838 4.3838 16.09766 -0.000263 -0.000263 0.000388 -P 13.18066 4.38062 1.45959 0.0004 -0.0004 -0.000198 -P 13.17623 1.46264 4.38627 -0.000983 0.000615 -0.001092 -P 4.38062 13.18066 1.45959 -0.0004 0.0004 -0.000198 -P 1.46264 13.17623 4.38627 0.000615 -0.000983 -0.001092 -P 4.38604 1.45963 13.16299 -0.000338 -0.000218 -0.001161 -P 1.45963 4.38604 13.16299 -0.000218 -0.000338 -0.001161 -P 16.10865 16.10865 10.23108 0.000263 0.000263 -0.001336 -P 16.10542 10.2463 16.0972 0.000265 -0.001873 0.001553 -P 10.2463 16.10542 16.0972 -0.001873 0.000265 0.001553 -P 16.10545 7.30827 1.45823 0.001036 -0.000206 0.00104 -P 16.09676 1.46451 7.30899 0.00058 -0.00058 0.000522 -P 7.30827 16.10545 1.45823 -0.000206 0.001036 0.00104 -P 1.46451 16.09676 7.30899 -0.00058 0.00058 0.000522 -P 7.31498 1.45585 16.0972 0.001873 -0.000265 0.001553 -P 1.45585 7.31498 16.0972 -0.000265 0.001873 0.001553 -P 10.253 1.45583 1.45823 0.000206 -0.001036 0.00104 -P 1.45583 10.253 1.45823 -0.001036 0.000206 0.00104 -P 1.45262 1.45262 10.23108 -0.000263 -0.000263 -0.001336 -P 16.10073 16.10073 4.38316 4.1e-5 4.1e-5 0.000184 -P 16.09388 4.38615 16.0825 0.000982 -0.000279 0.003034 -P 16.10684 13.17902 1.45014 0.000489 -0.001028 0.000218 -P 13.17902 16.10684 1.45014 -0.001028 0.000489 0.000218 -P 4.38615 16.09388 16.0825 -0.000279 0.000982 0.003034 -P 16.09368 1.4676 13.15719 0.00153 -0.00153 -0.00045 -P 13.17513 1.46739 16.0825 0.000279 -0.000982 0.003034 -P 1.4676 16.09368 13.15719 -0.00153 0.00153 -0.00045 -P 1.46739 13.17513 16.0825 -0.000982 0.000279 0.003034 -P 4.38225 1.45443 1.45014 0.001028 -0.000489 0.000218 -P 1.45443 4.38225 1.45014 -0.000489 0.001028 0.000218 -P 1.46054 1.46054 4.38316 -4.1e-5 -4.1e-5 0.000184 -P 16.10191 16.10191 16.08458 8.6e-5 8.6e-5 -0.000206 -P 16.09876 1.46252 1.45425 -0.000759 0.000759 -0.000493 -P 1.46252 16.09876 1.45425 0.000759 -0.000759 -0.000493 -P 1.45936 1.45936 16.08458 -8.6e-5 -8.6e-5 -0.000206 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20763573 stress="-6.11015 0.14294 0.14294 0.14294 -6.11015 0.14294 0.14294 0.14294 -6.11015" pbc="T T T" -In 11.75291 8.80875 8.80875 0.009703 -0.003563 -0.003563 -In 8.80875 11.75291 8.80875 -0.003563 0.009703 -0.003563 -In 8.80875 8.80875 11.75291 -0.003563 -0.003563 0.009703 -In 8.8366 8.8366 5.55849 -0.012206 -0.012206 0.09556 -In 8.8366 5.55849 8.8366 -0.012206 0.09556 -0.012206 -In 5.55849 8.8366 8.8366 0.09556 -0.012206 -0.012206 -In 11.70985 11.70985 11.70985 0.004138 0.004138 0.004138 -In 11.74577 11.74577 5.87889 0.000508 0.000508 -0.000881 -In 11.74577 5.87889 11.74577 0.000508 -0.000881 0.000508 -In 5.87889 11.74577 11.74577 -0.000881 0.000508 0.000508 -In 11.67448 5.83679 5.83679 0.006238 0.014284 0.014284 -In 5.83679 11.67448 5.83679 0.014284 0.006238 0.014284 -In 5.83679 5.83679 11.67448 0.014284 0.014284 0.006238 -In 5.93554 5.93554 5.93554 -0.013598 -0.013598 -0.013598 -In 14.64767 11.72715 8.79105 -0.005009 -0.005369 -0.001606 -In 14.64767 8.79105 11.72715 -0.005009 -0.001606 -0.005369 -In 11.72715 14.64767 8.79105 -0.005369 -0.005009 -0.001606 -In 11.72715 8.79105 14.64767 -0.005369 -0.001606 -0.005009 -In 8.79105 14.64767 11.72715 -0.001606 -0.005009 -0.005369 -In 8.79105 11.72715 14.64767 -0.001606 -0.005369 -0.005009 -In 14.6377 8.78423 5.8532 -0.001909 -0.003547 -0.000185 -In 14.6377 5.8532 8.78423 -0.001909 -0.000185 -0.003547 -In 8.78423 14.6377 5.8532 -0.003547 -0.001909 -0.000185 -In 5.8532 14.6377 8.78423 -0.000185 -0.001909 -0.003547 -In 8.78423 5.8532 14.6377 -0.003547 -0.000185 -0.001909 -In 5.8532 8.78423 14.6377 -0.000185 -0.003547 -0.001909 -In 11.75258 8.77406 2.87898 -0.004512 -0.007479 0.00313 -In 8.77406 11.75258 2.87898 -0.007479 -0.004512 0.00313 -In 11.75258 2.87898 8.77406 -0.004512 0.00313 -0.007479 -In 8.77406 2.87898 11.75258 -0.007479 0.00313 -0.004512 -In 2.87898 11.75258 8.77406 0.00313 -0.004512 -0.007479 -In 2.87898 8.77406 11.75258 0.00313 -0.007479 -0.004512 -In 8.7851 5.82496 2.87504 0.006738 0.003376 -0.000758 -In 8.7851 2.87504 5.82496 0.006738 -0.000758 0.003376 -In 5.82496 8.7851 2.87504 0.003376 0.006738 -0.000758 -In 5.82496 2.87504 8.7851 0.003376 -0.000758 0.006738 -In 2.87504 8.7851 5.82496 -0.000758 0.006738 0.003376 -In 2.87504 5.82496 8.7851 -0.000758 0.003376 0.006738 -In 14.63949 14.63949 11.71716 -0.002408 -0.002408 -0.000476 -In 14.63949 11.71716 14.63949 -0.002408 -0.000476 -0.002408 -In 11.71716 14.63949 14.63949 -0.000476 -0.002408 -0.002408 -In 17.55238 8.7851 8.7851 0.000289 -0.001756 -0.001756 -In 14.65087 14.65087 5.85161 -0.001791 -0.001791 0.003143 -In 14.65087 5.85161 14.65087 -0.001791 0.003143 -0.001791 -In 8.7851 17.55238 8.7851 -0.001756 0.000289 -0.001756 -In 8.7851 8.7851 17.55238 -0.001756 -0.001756 0.000289 -In 5.85161 14.65087 14.65087 0.003143 -0.001791 -0.001791 -In 14.6445 11.71616 2.92762 0.001286 -0.000517 0.000983 -In 11.71616 14.6445 2.92762 -0.000517 0.001286 0.000983 -In 14.6445 2.92762 11.71616 0.001286 0.000983 -0.000517 -In 11.71616 2.92762 14.6445 -0.000517 0.000983 0.001286 -In 2.92762 14.6445 11.71616 0.000983 0.001286 -0.000517 -In 14.62678 5.85253 2.93089 -0.004566 0.005278 0.002072 -In 2.92762 11.71616 14.6445 0.000983 -0.000517 0.001286 -In 14.62678 2.93089 5.85253 -0.004566 0.002072 0.005278 -In 5.85253 14.62678 2.93089 0.005278 -0.004566 0.002072 -In 2.93089 14.62678 5.85253 0.002072 -0.004566 0.005278 -In 5.85253 2.93089 14.62678 0.005278 0.002072 -0.004566 -In 2.93089 5.85253 14.62678 0.002072 0.005278 -0.004566 -In 11.71084 2.91909 2.91909 -0.002883 0.00223 0.00223 -In 2.91909 11.71084 2.91909 0.00223 -0.002883 0.00223 -In 2.91909 2.91909 11.71084 0.00223 0.00223 -0.002883 -In 5.8443 2.94915 2.94915 0.004388 -0.000907 -0.000907 -In 2.94915 5.8443 2.94915 -0.000907 0.004388 -0.000907 -In 2.94915 2.94915 5.8443 -0.000907 -0.000907 0.004388 -In 17.5569 11.71591 11.71591 -0.001967 -0.002797 -0.002797 -In 11.71591 17.5569 11.71591 -0.002797 -0.001967 -0.002797 -In 11.71591 11.71591 17.5569 -0.002797 -0.002797 -0.001967 -In 17.55239 11.71434 5.85133 0.003506 -0.003431 0.000249 -In 17.55239 5.85133 11.71434 0.003506 0.000249 -0.003431 -In 11.71434 17.55239 5.85133 -0.003431 0.003506 0.000249 -In 11.71434 5.85133 17.55239 -0.003431 0.000249 0.003506 -In 5.85133 17.55239 11.71434 0.000249 0.003506 -0.003431 -In 17.54851 5.85146 5.85146 0.001528 0.002948 0.002948 -In 5.85133 11.71434 17.55239 0.000249 -0.003431 0.003506 -In 5.85146 17.54851 5.85146 0.002948 0.001528 0.002948 -In 5.85146 5.85146 17.54851 0.002948 0.002948 0.001528 -In 17.55347 14.65044 8.78181 0.000257 -0.002656 -0.003718 -In 14.65044 17.55347 8.78181 -0.002656 0.000257 -0.003718 -In 17.55347 8.78181 14.65044 0.000257 -0.003718 -0.002656 -In 14.65044 8.78181 17.55347 -0.002656 -0.003718 0.000257 -In 8.78181 17.55347 14.65044 -0.003718 0.000257 -0.002656 -In 8.78181 14.65044 17.55347 -0.003718 -0.002656 0.000257 -In 17.55177 8.78158 2.91464 0.001729 0.003476 0.003939 -In 17.55177 2.91464 8.78158 0.001729 0.003939 0.003476 -In 8.78158 17.55177 2.91464 0.003476 0.001729 0.003939 -In 2.91464 17.55177 8.78158 0.003939 0.001729 0.003476 -In 8.78158 2.91464 17.55177 0.003476 0.003939 0.001729 -In 2.91464 8.78158 17.55177 0.003939 0.003476 0.001729 -In 0.00569 14.64149 14.64149 -0.001325 0.000915 0.000915 -In 14.64149 0.00569 14.64149 0.000915 -0.001325 0.000915 -In 14.64149 14.64149 0.00569 0.000915 0.000915 -0.001325 -In 0.00657 14.64248 2.9298 0.000959 -0.003287 0.0005 -In 14.64248 0.00657 2.9298 -0.003287 0.000959 0.0005 -In 0.00657 2.9298 14.64248 0.000959 0.0005 -0.003287 -In 14.64248 2.9298 0.00657 -0.003287 0.0005 0.000959 -In 2.9298 0.00657 14.64248 0.0005 0.000959 -0.003287 -In 2.9298 14.64248 0.00657 0.0005 -0.003287 0.000959 -In 0.00602 2.93007 2.93007 -0.004276 0.001215 0.001215 -In 2.93007 0.00602 2.93007 0.001215 -0.004276 0.001215 -In 2.93007 2.93007 0.00602 0.001215 0.001215 -0.004276 -In 0.00234 0.00234 11.71552 0.000939 0.000939 0.000496 -In 0.00234 11.71552 0.00234 0.000939 0.000496 0.000939 -In 11.71552 0.00234 0.00234 0.000496 0.000939 0.000939 -In 0.01398 0.01398 5.85345 -0.001982 -0.001982 0.002964 -In 0.01398 5.85345 0.01398 -0.001982 0.002964 -0.001982 -In 5.85345 0.01398 0.01398 0.002964 -0.001982 -0.001982 -In 0.00466 0.00466 0.00466 -0.000173 -0.000173 -0.000173 -P 8.1121 8.1121 8.1121 -0.032536 -0.032536 -0.032536 -P 10.24818 10.24818 10.24818 -0.003881 -0.003881 -0.003881 -P 10.21589 7.37923 7.37923 -0.046901 -0.00232 -0.00232 -P 7.37923 10.21589 7.37923 -0.00232 -0.046901 -0.00232 -P 7.37923 7.37923 10.21589 -0.00232 -0.00232 -0.046901 -P 13.19433 10.25934 7.32235 -0.002875 0.002164 0.001027 -P 13.19433 7.32235 10.25934 -0.002875 0.001027 0.002164 -P 10.25934 13.19433 7.32235 0.002164 -0.002875 0.001027 -P 10.25934 7.32235 13.19433 0.002164 0.001027 -0.002875 -P 7.32235 13.19433 10.25934 0.001027 -0.002875 0.002164 -P 7.32235 10.25934 13.19433 0.001027 0.002164 -0.002875 -P 10.34216 10.34216 4.29204 -0.00182 -0.00182 0.002281 -P 10.34216 4.29204 10.34216 -0.00182 0.002281 -0.00182 -P 4.29204 10.34216 10.34216 0.002281 -0.00182 -0.00182 -P 7.30648 7.30648 4.30633 0.002679 0.002679 0.007528 -P 7.30648 4.30633 7.30648 0.002679 0.007528 0.002679 -P 4.30633 7.30648 7.30648 0.007528 0.002679 0.002679 -P 13.17704 13.17704 10.25506 0.0006 0.0006 -0.000922 -P 13.17704 10.25506 13.17704 0.0006 -0.000922 0.0006 -P 10.25506 13.17704 13.17704 -0.000922 0.0006 0.0006 -P 13.15789 7.31969 4.40219 -0.000446 -0.004102 -0.002555 -P 13.15789 4.40219 7.31969 -0.000446 -0.002555 -0.004102 -P 7.31969 13.15789 4.40219 -0.004102 -0.000446 -0.002555 -P 4.40219 13.15789 7.31969 -0.002555 -0.000446 -0.004102 -P 7.31969 4.40219 13.15789 -0.004102 -0.002555 -0.000446 -P 4.40219 7.31969 13.15789 -0.002555 -0.004102 -0.000446 -P 10.2233 4.37441 4.37441 -0.001439 -0.00177 -0.00177 -P 4.37441 10.2233 4.37441 -0.00177 -0.001439 -0.00177 -P 4.37441 4.37441 10.2233 -0.00177 -0.00177 -0.001439 -P 16.09996 10.25122 10.25122 0.00135 0.001343 0.001343 -P 10.25122 16.09996 10.25122 0.001343 0.00135 0.001343 -P 10.25122 10.25122 16.09996 0.001343 0.001343 0.00135 -P 16.09476 7.31896 7.31896 0.001051 -0.000504 -0.000504 -P 13.18945 13.18945 4.38788 0.000827 0.000827 -0.003304 -P 13.18945 4.38788 13.18945 0.000827 -0.003304 0.000827 -P 7.31896 16.09476 7.31896 -0.000504 0.001051 -0.000504 -P 7.31896 7.31896 16.09476 -0.000504 -0.000504 0.001051 -P 4.38788 13.18945 13.18945 -0.003304 0.000827 0.000827 -P 10.2509 7.3189 1.45089 0.001111 0.001865 0.000196 -P 7.3189 10.2509 1.45089 0.001865 0.001111 0.000196 -P 10.2509 1.45089 7.3189 0.001111 0.000196 0.001865 -P 7.3189 1.45089 10.2509 0.001865 0.000196 0.001111 -P 1.45089 10.2509 7.3189 0.000196 0.001111 0.001865 -P 1.45089 7.3189 10.2509 0.000196 0.001865 0.001111 -P 4.4468 4.4468 4.4468 -0.003845 -0.003845 -0.003845 -P 16.10191 13.18177 7.31784 0.000454 0.002407 -0.000234 -P 13.18177 16.10191 7.31784 0.002407 0.000454 -0.000234 -P 16.10191 7.31784 13.18177 0.000454 -0.000234 0.002407 -P 13.18177 7.31784 16.10191 0.002407 -0.000234 0.000454 -P 7.31784 16.10191 13.18177 -0.000234 0.000454 0.002407 -P 7.31784 13.18177 16.10191 -0.000234 0.002407 0.000454 -P 16.09809 10.24368 4.38811 -0.000751 0.000877 -0.001399 -P 16.09809 4.38811 10.24368 -0.000751 -0.001399 0.000877 -P 10.24368 16.09809 4.38811 0.000877 -0.000751 -0.001399 -P 10.24368 4.38811 16.09809 0.000877 -0.001399 -0.000751 -P 4.38811 16.09809 10.24368 -0.001399 -0.000751 0.000877 -P 4.38811 10.24368 16.09809 -0.001399 0.000877 -0.000751 -P 13.19799 10.25799 1.44367 -0.000132 0.003171 0.001567 -P 10.25799 13.19799 1.44367 0.003171 -0.000132 0.001567 -P 13.19799 1.44367 10.25799 -0.000132 0.001567 0.003171 -P 10.25799 1.44367 13.19799 0.003171 0.001567 -0.000132 -P 1.44367 13.19799 10.25799 0.001567 -0.000132 0.003171 -P 1.44367 10.25799 13.19799 0.001567 0.003171 -0.000132 -P 7.30596 4.37262 1.44178 -0.00401 0.000499 0.003584 -P 7.30596 1.44178 4.37262 -0.00401 0.003584 0.000499 -P 4.37262 7.30596 1.44178 0.000499 -0.00401 0.003584 -P 4.37262 1.44178 7.30596 0.000499 0.003584 -0.00401 -P 1.44178 7.30596 4.37262 0.003584 -0.00401 0.000499 -P 1.44178 4.37262 7.30596 0.003584 0.000499 -0.00401 -P 16.10188 13.17998 13.17998 0.001336 0.000522 0.000522 -P 13.17998 16.10188 13.17998 0.000522 0.001336 0.000522 -P 13.17998 13.17998 16.10188 0.000522 0.000522 0.001336 -P 16.09012 4.3889 4.3889 0.004059 -0.002565 -0.002565 -P 4.3889 16.09012 4.3889 -0.002565 0.004059 -0.002565 -P 4.3889 4.3889 16.09012 -0.002565 -0.002565 0.004059 -P 13.16874 4.39114 1.46372 0.002044 -0.001209 -0.002011 -P 13.16874 1.46372 4.39114 0.002044 -0.002011 -0.001209 -P 4.39114 13.16874 1.46372 -0.001209 0.002044 -0.002011 -P 1.46372 13.16874 4.39114 -0.002011 0.002044 -0.001209 -P 4.39114 1.46372 13.16874 -0.001209 -0.002011 0.002044 -P 1.46372 4.39114 13.16874 -0.002011 -0.001209 0.002044 -P 16.10104 16.10104 10.25442 0.001107 0.001107 0.000182 -P 16.10104 10.25442 16.10104 0.001107 0.000182 0.001107 -P 10.25442 16.10104 16.10104 0.000182 0.001107 0.001107 -P 16.09225 7.31298 1.464 0.000745 -0.003673 -0.001207 -P 16.09225 1.464 7.31298 0.000745 -0.001207 -0.003673 -P 7.31298 16.09225 1.464 -0.003673 0.000745 -0.001207 -P 1.464 16.09225 7.31298 -0.001207 0.000745 -0.003673 -P 7.31298 1.464 16.09225 -0.003673 -0.001207 0.000745 -P 1.464 7.31298 16.09225 -0.001207 -0.003673 0.000745 -P 10.24349 1.45974 1.45974 -0.001683 -0.00092 -0.00092 -P 1.45974 10.24349 1.45974 -0.00092 -0.001683 -0.00092 -P 1.45974 1.45974 10.24349 -0.00092 -0.00092 -0.001683 -P 16.11227 16.11227 4.39113 0.000348 0.000348 0.000618 -P 16.11227 4.39113 16.11227 0.000348 0.000618 0.000348 -P 16.10575 13.17934 1.46723 -0.000301 0.001639 0.000105 -P 13.17934 16.10575 1.46723 0.001639 -0.000301 0.000105 -P 4.39113 16.11227 16.11227 0.000618 0.000348 0.000348 -P 16.10575 1.46723 13.17934 -0.000301 0.000105 0.001639 -P 13.17934 1.46723 16.10575 0.001639 0.000105 -0.000301 -P 1.46723 16.10575 13.17934 0.000105 -0.000301 0.001639 -P 1.46723 13.17934 16.10575 0.000105 0.001639 -0.000301 -P 4.39367 1.47851 1.47851 0.000829 0.003011 0.003011 -P 1.47851 4.39367 1.47851 0.003011 0.000829 0.003011 -P 1.47851 1.47851 4.39367 0.003011 0.003011 0.000829 -P 16.1035 16.1035 16.1035 0.000582 0.000582 0.000582 -P 16.10453 1.46827 1.46827 0.003205 0.000663 0.000663 -P 1.46827 16.10453 1.46827 0.000663 0.003205 0.000663 -P 1.46827 1.46827 16.10453 0.000663 0.000663 0.003205 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21054384 stress="-6.03319 0.11219 0.11219 0.11219 -6.03319 0.11219 0.11219 0.11219 -6.03319" pbc="T T T" -In 11.75317 8.80849 8.80849 0.000594 -0.001329 -0.001329 -In 8.80849 11.75317 8.80849 -0.001329 0.000594 -0.001329 -In 8.80849 8.80849 11.75317 -0.001329 -0.001329 0.000594 -In 8.83504 8.83504 5.56987 -0.001972 -0.001972 0.00636 -In 8.83504 5.56987 8.83504 -0.001972 0.00636 -0.001972 -In 5.56987 8.83504 8.83504 0.00636 -0.001972 -0.001972 -In 11.70986 11.70986 11.70986 0.00114 0.00114 0.00114 -In 11.74525 11.74525 5.87671 0.000427 0.000427 -0.000181 -In 11.74525 5.87671 11.74525 0.000427 -0.000181 0.000427 -In 5.87671 11.74525 11.74525 -0.000181 0.000427 0.000427 -In 11.67484 5.83971 5.83971 0.001165 0.001668 0.001668 -In 5.83971 11.67484 5.83971 0.001668 0.001165 0.001668 -In 5.83971 5.83971 11.67484 0.001668 0.001668 0.001165 -In 5.93044 5.93044 5.93044 -0.00528 -0.00528 -0.00528 -In 14.64645 11.72573 8.79035 -0.000717 -0.001017 -0.000353 -In 14.64645 8.79035 11.72573 -0.000717 -0.000353 -0.001017 -In 11.72573 14.64645 8.79035 -0.001017 -0.000717 -0.000353 -In 11.72573 8.79035 14.64645 -0.001017 -0.000353 -0.000717 -In 8.79035 14.64645 11.72573 -0.000353 -0.000717 -0.001017 -In 8.79035 11.72573 14.64645 -0.000353 -0.001017 -0.000717 -In 14.63729 8.78348 5.85277 -0.000197 4.7e-5 -0.000297 -In 14.63729 5.85277 8.78348 -0.000197 -0.000297 4.7e-5 -In 8.78348 14.63729 5.85277 4.7e-5 -0.000197 -0.000297 -In 5.85277 14.63729 8.78348 -0.000297 -0.000197 4.7e-5 -In 8.78348 5.85277 14.63729 4.7e-5 -0.000297 -0.000197 -In 5.85277 8.78348 14.63729 -0.000297 4.7e-5 -0.000197 -In 11.75034 8.77357 2.881 -0.000542 -0.001429 -0.000153 -In 8.77357 11.75034 2.881 -0.001429 -0.000542 -0.000153 -In 11.75034 2.881 8.77357 -0.000542 -0.000153 -0.001429 -In 8.77357 2.881 11.75034 -0.001429 -0.000153 -0.000542 -In 2.881 11.75034 8.77357 -0.000153 -0.000542 -0.001429 -In 2.881 8.77357 11.75034 -0.000153 -0.001429 -0.000542 -In 8.78598 5.82722 2.87725 0.001645 0.000676 0.000531 -In 8.78598 2.87725 5.82722 0.001645 0.000531 0.000676 -In 5.82722 8.78598 2.87725 0.000676 0.001645 0.000531 -In 5.82722 2.87725 8.78598 0.000676 0.000531 0.001645 -In 2.87725 8.78598 5.82722 0.000531 0.001645 0.000676 -In 2.87725 5.82722 8.78598 0.000531 0.000676 0.001645 -In 14.63926 14.63926 11.71665 -0.000456 -0.000456 -0.001339 -In 14.63926 11.71665 14.63926 -0.000456 -0.001339 -0.000456 -In 11.71665 14.63926 14.63926 -0.001339 -0.000456 -0.000456 -In 17.55202 8.78473 8.78473 -0.00015 4.6e-5 4.6e-5 -In 14.65045 14.65045 5.85237 -0.00071 -0.00071 0.000559 -In 14.65045 5.85237 14.65045 -0.00071 0.000559 -0.00071 -In 8.78473 17.55202 8.78473 4.6e-5 -0.00015 4.6e-5 -In 8.78473 8.78473 17.55202 4.6e-5 4.6e-5 -0.00015 -In 5.85237 14.65045 14.65045 0.000559 -0.00071 -0.00071 -In 14.64482 11.71599 2.92731 -0.000307 -0.000152 0.000195 -In 11.71599 14.64482 2.92731 -0.000152 -0.000307 0.000195 -In 14.64482 2.92731 11.71599 -0.000307 0.000195 -0.000152 -In 11.71599 2.92731 14.64482 -0.000152 0.000195 -0.000307 -In 2.92731 14.64482 11.71599 0.000195 -0.000307 -0.000152 -In 14.62629 5.85286 2.93112 1.0e-5 0.000406 0.000109 -In 2.92731 11.71599 14.64482 0.000195 -0.000152 -0.000307 -In 14.62629 2.93112 5.85286 1.0e-5 0.000109 0.000406 -In 5.85286 14.62629 2.93112 0.000406 1.0e-5 0.000109 -In 2.93112 14.62629 5.85286 0.000109 1.0e-5 0.000406 -In 5.85286 2.93112 14.62629 0.000406 0.000109 1.0e-5 -In 2.93112 5.85286 14.62629 0.000109 0.000406 1.0e-5 -In 11.70992 2.91996 2.91996 -0.000715 0.000709 0.000709 -In 2.91996 11.70992 2.91996 0.000709 -0.000715 0.000709 -In 2.91996 2.91996 11.70992 0.000709 0.000709 -0.000715 -In 5.84585 2.94827 2.94827 0.001353 -0.000363 -0.000363 -In 2.94827 5.84585 2.94827 -0.000363 0.001353 -0.000363 -In 2.94827 2.94827 5.84585 -0.000363 -0.000363 0.001353 -In 17.55708 11.71543 11.71543 -0.000335 -0.00111 -0.00111 -In 11.71543 17.55708 11.71543 -0.00111 -0.000335 -0.00111 -In 11.71543 11.71543 17.55708 -0.00111 -0.00111 -0.000335 -In 17.55294 11.71393 5.85124 0.000579 -0.000815 0.000552 -In 17.55294 5.85124 11.71393 0.000579 0.000552 -0.000815 -In 11.71393 17.55294 5.85124 -0.000815 0.000579 0.000552 -In 11.71393 5.85124 17.55294 -0.000815 0.000552 0.000579 -In 5.85124 17.55294 11.71393 0.000552 0.000579 -0.000815 -In 17.5494 5.85176 5.85176 0.000905 0.000498 0.000498 -In 5.85124 11.71393 17.55294 0.000552 -0.000815 0.000579 -In 5.85176 17.5494 5.85176 0.000498 0.000905 0.000498 -In 5.85176 5.85176 17.5494 0.000498 0.000498 0.000905 -In 17.5542 14.64954 8.78135 0.000278 -0.000418 -0.000228 -In 14.64954 17.5542 8.78135 -0.000418 0.000278 -0.000228 -In 17.5542 8.78135 14.64954 0.000278 -0.000228 -0.000418 -In 14.64954 8.78135 17.5542 -0.000418 -0.000228 0.000278 -In 8.78135 17.5542 14.64954 -0.000228 0.000278 -0.000418 -In 8.78135 14.64954 17.5542 -0.000228 -0.000418 0.000278 -In 17.55258 8.78163 2.91588 0.000297 0.000232 0.000856 -In 17.55258 2.91588 8.78163 0.000297 0.000856 0.000232 -In 8.78163 17.55258 2.91588 0.000232 0.000297 0.000856 -In 2.91588 17.55258 8.78163 0.000856 0.000297 0.000232 -In 8.78163 2.91588 17.55258 0.000232 0.000856 0.000297 -In 2.91588 8.78163 17.55258 0.000856 0.000232 0.000297 -In 0.00532 14.64156 14.64156 -0.000491 -0.000148 -0.000148 -In 14.64156 0.00532 14.64156 -0.000148 -0.000491 -0.000148 -In 14.64156 14.64156 0.00532 -0.000148 -0.000148 -0.000491 -In 0.00675 14.64227 2.92995 -0.000215 -0.000209 0.000206 -In 14.64227 0.00675 2.92995 -0.000209 -0.000215 0.000206 -In 0.00675 2.92995 14.64227 -0.000215 0.000206 -0.000209 -In 14.64227 2.92995 0.00675 -0.000209 0.000206 -0.000215 -In 2.92995 0.00675 14.64227 0.000206 -0.000215 -0.000209 -In 2.92995 14.64227 0.00675 0.000206 -0.000209 -0.000215 -In 0.00585 2.93049 2.93049 -0.000433 0.000654 0.000654 -In 2.93049 0.00585 2.93049 0.000654 -0.000433 0.000654 -In 2.93049 2.93049 0.00585 0.000654 0.000654 -0.000433 -In 0.00252 0.00252 11.71537 -0.000214 -0.000214 -0.000811 -In 0.00252 11.71537 0.00252 -0.000214 -0.000811 -0.000214 -In 11.71537 0.00252 0.00252 -0.000811 -0.000214 -0.000214 -In 0.01368 0.01368 5.85355 -0.001068 -0.001068 0.000964 -In 0.01368 5.85355 0.01368 -0.001068 0.000964 -0.001068 -In 5.85355 0.01368 0.01368 0.000964 -0.001068 -0.001068 -In 0.00497 0.00497 0.00497 0.000141 0.000141 0.000141 -P 8.10622 8.10622 8.10622 0.000982 0.000982 0.000982 -P 10.24757 10.24757 10.24757 0.000653 0.000653 0.000653 -P 10.21256 7.37979 7.37979 -0.001403 0.000433 0.000433 -P 7.37979 10.21256 7.37979 0.000433 -0.001403 0.000433 -P 7.37979 7.37979 10.21256 0.000433 0.000433 -0.001403 -P 13.19299 10.25887 7.32122 0.000521 -0.000384 -0.000462 -P 13.19299 7.32122 10.25887 0.000521 -0.000462 -0.000384 -P 10.25887 13.19299 7.32122 -0.000384 0.000521 -0.000462 -P 10.25887 7.32122 13.19299 -0.000384 -0.000462 0.000521 -P 7.32122 13.19299 10.25887 -0.000462 0.000521 -0.000384 -P 7.32122 10.25887 13.19299 -0.000462 -0.000384 0.000521 -P 10.33856 10.33856 4.29598 -0.001716 -0.001716 0.001242 -P 10.33856 4.29598 10.33856 -0.001716 0.001242 -0.001716 -P 4.29598 10.33856 10.33856 0.001242 -0.001716 -0.001716 -P 7.30724 7.30724 4.31 0.00079 0.00079 0.001258 -P 7.30724 4.31 7.30724 0.00079 0.001258 0.00079 -P 4.31 7.30724 7.30724 0.001258 0.00079 0.00079 -P 13.17667 13.17667 10.25442 0.000297 0.000297 -0.000837 -P 13.17667 10.25442 13.17667 0.000297 -0.000837 0.000297 -P 10.25442 13.17667 13.17667 -0.000837 0.000297 0.000297 -P 13.15738 7.31933 4.40214 0.000667 -0.000438 -0.000351 -P 13.15738 4.40214 7.31933 0.000667 -0.000351 -0.000438 -P 7.31933 13.15738 4.40214 -0.000438 0.000667 -0.000351 -P 4.40214 13.15738 7.31933 -0.000351 0.000667 -0.000438 -P 7.31933 4.40214 13.15738 -0.000438 -0.000351 0.000667 -P 4.40214 7.31933 13.15738 -0.000351 -0.000438 0.000667 -P 10.22421 4.37597 4.37597 0.000729 0.000924 0.000924 -P 4.37597 10.22421 4.37597 0.000924 0.000729 0.000924 -P 4.37597 4.37597 10.22421 0.000924 0.000924 0.000729 -P 16.09962 10.25096 10.25096 -0.000324 -0.00018 -0.00018 -P 10.25096 16.09962 10.25096 -0.00018 -0.000324 -0.00018 -P 10.25096 10.25096 16.09962 -0.00018 -0.00018 -0.000324 -P 16.09457 7.3187 7.3187 0.000283 -0.000434 -0.000434 -P 13.18954 13.18954 4.38724 0.000252 0.000252 -0.001358 -P 13.18954 4.38724 13.18954 0.000252 -0.001358 0.000252 -P 7.3187 16.09457 7.3187 -0.000434 0.000283 -0.000434 -P 7.3187 7.3187 16.09457 -0.000434 -0.000434 0.000283 -P 4.38724 13.18954 13.18954 -0.001358 0.000252 0.000252 -P 10.2508 7.31936 1.45085 -0.000382 -0.000115 -0.000588 -P 7.31936 10.2508 1.45085 -0.000115 -0.000382 -0.000588 -P 10.2508 1.45085 7.31936 -0.000382 -0.000588 -0.000115 -P 7.31936 1.45085 10.2508 -0.000115 -0.000588 -0.000382 -P 1.45085 10.2508 7.31936 -0.000588 -0.000382 -0.000115 -P 1.45085 7.31936 10.2508 -0.000588 -0.000115 -0.000382 -P 4.4437 4.4437 4.4437 -0.003177 -0.003177 -0.003177 -P 16.1017 13.18105 7.31793 0.000386 4.9e-5 1.8e-5 -P 13.18105 16.1017 7.31793 4.9e-5 0.000386 1.8e-5 -P 16.1017 7.31793 13.18105 0.000386 1.8e-5 4.9e-5 -P 13.18105 7.31793 16.1017 4.9e-5 1.8e-5 0.000386 -P 7.31793 16.1017 13.18105 1.8e-5 0.000386 4.9e-5 -P 7.31793 13.18105 16.1017 1.8e-5 4.9e-5 0.000386 -P 16.09786 10.24366 4.38831 0.000313 -0.000145 -0.000195 -P 16.09786 4.38831 10.24366 0.000313 -0.000195 -0.000145 -P 10.24366 16.09786 4.38831 -0.000145 0.000313 -0.000195 -P 10.24366 4.38831 16.09786 -0.000145 -0.000195 0.000313 -P 4.38831 16.09786 10.24366 -0.000195 0.000313 -0.000145 -P 4.38831 10.24366 16.09786 -0.000195 -0.000145 0.000313 -P 13.19671 10.25756 1.44511 -0.000478 0.000313 0.000322 -P 10.25756 13.19671 1.44511 0.000313 -0.000478 0.000322 -P 13.19671 1.44511 10.25756 -0.000478 0.000322 0.000313 -P 10.25756 1.44511 13.19671 0.000313 0.000322 -0.000478 -P 1.44511 13.19671 10.25756 0.000322 -0.000478 0.000313 -P 1.44511 10.25756 13.19671 0.000322 0.000313 -0.000478 -P 7.30675 4.37424 1.44336 -0.000311 0.000257 0.001548 -P 7.30675 1.44336 4.37424 -0.000311 0.001548 0.000257 -P 4.37424 7.30675 1.44336 0.000257 -0.000311 0.001548 -P 4.37424 1.44336 7.30675 0.000257 0.001548 -0.000311 -P 1.44336 7.30675 4.37424 0.001548 -0.000311 0.000257 -P 1.44336 4.37424 7.30675 0.001548 0.000257 -0.000311 -P 16.10196 13.17974 13.17974 -0.000169 -0.000364 -0.000364 -P 13.17974 16.10196 13.17974 -0.000364 -0.000169 -0.000364 -P 13.17974 13.17974 16.10196 -0.000364 -0.000364 -0.000169 -P 16.09033 4.38916 4.38916 0.000811 0.000484 0.000484 -P 4.38916 16.09033 4.38916 0.000484 0.000811 0.000484 -P 4.38916 4.38916 16.09033 0.000484 0.000484 0.000811 -P 13.16866 4.391 1.46385 -3.8e-5 -9.6e-5 0.000373 -P 13.16866 1.46385 4.391 -3.8e-5 0.000373 -9.6e-5 -P 4.391 13.16866 1.46385 -9.6e-5 -3.8e-5 0.000373 -P 1.46385 13.16866 4.391 0.000373 -3.8e-5 -9.6e-5 -P 4.391 1.46385 13.16866 -9.6e-5 0.000373 -3.8e-5 -P 1.46385 4.391 13.16866 0.000373 -9.6e-5 -3.8e-5 -P 16.10116 16.10116 10.25382 0.000202 0.000202 -0.000724 -P 16.10116 10.25382 16.10116 0.000202 -0.000724 0.000202 -P 10.25382 16.10116 16.10116 -0.000724 0.000202 0.000202 -P 16.09254 7.31284 1.46451 0.000552 0.000131 0.000502 -P 16.09254 1.46451 7.31284 0.000552 0.000502 0.000131 -P 7.31284 16.09254 1.46451 0.000131 0.000552 0.000502 -P 1.46451 16.09254 7.31284 0.000502 0.000552 0.000131 -P 7.31284 1.46451 16.09254 0.000131 0.000502 0.000552 -P 1.46451 7.31284 16.09254 0.000502 0.000131 0.000552 -P 10.24327 1.45998 1.45998 -0.000753 0.000682 0.000682 -P 1.45998 10.24327 1.45998 0.000682 -0.000753 0.000682 -P 1.45998 1.45998 10.24327 0.000682 0.000682 -0.000753 -P 16.11192 16.11192 4.39136 -0.000474 -0.000474 0.000118 -P 16.11192 4.39136 16.11192 -0.000474 0.000118 -0.000474 -P 16.1058 13.17957 1.46709 -1.7e-5 -0.000108 -0.000289 -P 13.17957 16.1058 1.46709 -0.000108 -1.7e-5 -0.000289 -P 4.39136 16.11192 16.11192 0.000118 -0.000474 -0.000474 -P 16.1058 1.46709 13.17957 -1.7e-5 -0.000289 -0.000108 -P 13.17957 1.46709 16.1058 -0.000108 -0.000289 -1.7e-5 -P 1.46709 16.1058 13.17957 -0.000289 -1.7e-5 -0.000108 -P 1.46709 13.17957 16.1058 -0.000289 -0.000108 -1.7e-5 -P 4.39394 1.47853 1.47853 0.000737 0.00017 0.00017 -P 1.47853 4.39394 1.47853 0.00017 0.000737 0.00017 -P 1.47853 1.47853 4.39394 0.00017 0.00017 0.000737 -P 16.10378 16.10378 16.10378 0.000187 0.000187 0.000187 -P 16.10483 1.46854 1.46854 0.00036 0.000149 0.000149 -P 1.46854 16.10483 1.46854 0.000149 0.00036 0.000149 -P 1.46854 1.46854 16.10483 0.000149 0.000149 0.00036 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21058082 stress="-6.02948 0.11231 0.11231 0.11231 -6.02948 0.11231 0.11231 0.11231 -6.02948" pbc="T T T" -In 11.7532 8.80842 8.80842 0.001458 0.001135 0.001135 -In 8.80842 11.7532 8.80842 0.001135 0.001458 0.001135 -In 8.80842 8.80842 11.7532 0.001135 0.001135 0.001458 -In 8.83461 8.83461 5.57022 0.000827 0.000827 0.005223 -In 8.83461 5.57022 8.83461 0.000827 0.005223 0.000827 -In 5.57022 8.83461 8.83461 0.005223 0.000827 0.000827 -In 11.71005 11.71005 11.71005 -0.000682 -0.000682 -0.000682 -In 11.74539 11.74539 5.8766 -0.001525 -0.001525 -0.000572 -In 11.74539 5.8766 11.74539 -0.001525 -0.000572 -0.001525 -In 5.8766 11.74539 11.74539 -0.000572 -0.001525 -0.001525 -In 11.67515 5.83981 5.83981 7.3e-5 0.003529 0.003529 -In 5.83981 11.67515 5.83981 0.003529 7.3e-5 0.003529 -In 5.83981 5.83981 11.67515 0.003529 0.003529 7.3e-5 -In 5.92931 5.92931 5.92931 -0.003106 -0.003106 -0.003106 -In 14.64621 11.72556 8.79017 -0.000384 -0.001689 -6.1e-5 -In 14.64621 8.79017 11.72556 -0.000384 -6.1e-5 -0.001689 -In 11.72556 14.64621 8.79017 -0.001689 -0.000384 -6.1e-5 -In 11.72556 8.79017 14.64621 -0.001689 -6.1e-5 -0.000384 -In 8.79017 14.64621 11.72556 -6.1e-5 -0.000384 -0.001689 -In 8.79017 11.72556 14.64621 -6.1e-5 -0.001689 -0.000384 -In 14.63718 8.78341 5.85267 0.00102 0.000445 -1.3e-5 -In 14.63718 5.85267 8.78341 0.00102 -1.3e-5 0.000445 -In 8.78341 14.63718 5.85267 0.000445 0.00102 -1.3e-5 -In 5.85267 14.63718 8.78341 -1.3e-5 0.00102 0.000445 -In 8.78341 5.85267 14.63718 0.000445 -1.3e-5 0.00102 -In 5.85267 8.78341 14.63718 -1.3e-5 0.000445 0.00102 -In 11.75018 8.7733 2.88106 -0.001898 0.000675 0.001437 -In 8.7733 11.75018 2.88106 0.000675 -0.001898 0.001437 -In 11.75018 2.88106 8.7733 -0.001898 0.001437 0.000675 -In 8.7733 2.88106 11.75018 0.000675 0.001437 -0.001898 -In 2.88106 11.75018 8.7733 0.001437 -0.001898 0.000675 -In 2.88106 8.7733 11.75018 0.001437 0.000675 -0.001898 -In 8.78621 5.82753 2.87763 0.001205 0.000573 0.000682 -In 8.78621 2.87763 5.82753 0.001205 0.000682 0.000573 -In 5.82753 8.78621 2.87763 0.000573 0.001205 0.000682 -In 5.82753 2.87763 8.78621 0.000573 0.000682 0.001205 -In 2.87763 8.78621 5.82753 0.000682 0.001205 0.000573 -In 2.87763 5.82753 8.78621 0.000682 0.000573 0.001205 -In 14.63922 14.63922 11.71642 -0.000494 -0.000494 -0.001296 -In 14.63922 11.71642 14.63922 -0.000494 -0.001296 -0.000494 -In 11.71642 14.63922 14.63922 -0.001296 -0.000494 -0.000494 -In 17.55201 8.7847 8.7847 -0.001457 -0.000113 -0.000113 -In 14.65031 14.65031 5.85241 -0.000511 -0.000511 0.001651 -In 14.65031 5.85241 14.65031 -0.000511 0.001651 -0.000511 -In 8.7847 17.55201 8.7847 -0.000113 -0.001457 -0.000113 -In 8.7847 8.7847 17.55201 -0.000113 -0.000113 -0.001457 -In 5.85241 14.65031 14.65031 0.001651 -0.000511 -0.000511 -In 14.6448 11.71593 2.92719 -0.000233 -0.000147 0.000784 -In 11.71593 14.6448 2.92719 -0.000147 -0.000233 0.000784 -In 14.6448 2.92719 11.71593 -0.000233 0.000784 -0.000147 -In 11.71593 2.92719 14.6448 -0.000147 0.000784 -0.000233 -In 2.92719 14.6448 11.71593 0.000784 -0.000233 -0.000147 -In 14.62631 5.85286 2.93111 -0.000182 0.0009 0.000253 -In 2.92719 11.71593 14.6448 0.000784 -0.000147 -0.000233 -In 14.62631 2.93111 5.85286 -0.000182 0.000253 0.0009 -In 5.85286 14.62631 2.93111 0.0009 -0.000182 0.000253 -In 2.93111 14.62631 5.85286 0.000253 -0.000182 0.0009 -In 5.85286 2.93111 14.62631 0.0009 0.000253 -0.000182 -In 2.93111 5.85286 14.62631 0.000253 0.0009 -0.000182 -In 11.70966 2.92021 2.92021 0.000505 -0.000133 -0.000133 -In 2.92021 11.70966 2.92021 -0.000133 0.000505 -0.000133 -In 2.92021 2.92021 11.70966 -0.000133 -0.000133 0.000505 -In 5.84605 2.94818 2.94818 0.003177 -0.002108 -0.002108 -In 2.94818 5.84605 2.94818 -0.002108 0.003177 -0.002108 -In 2.94818 2.94818 5.84605 -0.002108 -0.002108 0.003177 -In 17.55723 11.71536 11.71536 -0.00153 -0.001799 -0.001799 -In 11.71536 17.55723 11.71536 -0.001799 -0.00153 -0.001799 -In 11.71536 11.71536 17.55723 -0.001799 -0.001799 -0.00153 -In 17.55309 11.71386 5.8513 -0.000715 -0.000471 -8.5e-5 -In 17.55309 5.8513 11.71386 -0.000715 -8.5e-5 -0.000471 -In 11.71386 17.55309 5.8513 -0.000471 -0.000715 -8.5e-5 -In 11.71386 5.8513 17.55309 -0.000471 -8.5e-5 -0.000715 -In 5.8513 17.55309 11.71386 -8.5e-5 -0.000715 -0.000471 -In 17.54983 5.85177 5.85177 -0.001629 0.00121 0.00121 -In 5.8513 11.71386 17.55309 -8.5e-5 -0.000471 -0.000715 -In 5.85177 17.54983 5.85177 0.00121 -0.001629 0.00121 -In 5.85177 5.85177 17.54983 0.00121 0.00121 -0.001629 -In 17.55449 14.64938 8.78138 -0.001456 -0.000451 -0.00048 -In 14.64938 17.55449 8.78138 -0.000451 -0.001456 -0.00048 -In 17.55449 8.78138 14.64938 -0.001456 -0.00048 -0.000451 -In 14.64938 8.78138 17.55449 -0.000451 -0.00048 -0.001456 -In 8.78138 17.55449 14.64938 -0.00048 -0.001456 -0.000451 -In 8.78138 14.64938 17.55449 -0.00048 -0.000451 -0.001456 -In 17.55289 8.78143 2.91616 -0.002038 0.002826 -0.00059 -In 17.55289 2.91616 8.78143 -0.002038 -0.00059 0.002826 -In 8.78143 17.55289 2.91616 0.002826 -0.002038 -0.00059 -In 2.91616 17.55289 8.78143 -0.00059 -0.002038 0.002826 -In 8.78143 2.91616 17.55289 0.002826 -0.00059 -0.002038 -In 2.91616 8.78143 17.55289 -0.00059 0.002826 -0.002038 -In 0.00523 14.64152 14.64152 -0.000588 -0.000155 -0.000155 -In 14.64152 0.00523 14.64152 -0.000155 -0.000588 -0.000155 -In 14.64152 14.64152 0.00523 -0.000155 -0.000155 -0.000588 -In 0.00676 14.64232 2.92996 -0.000398 -0.001068 0.000419 -In 14.64232 0.00676 2.92996 -0.001068 -0.000398 0.000419 -In 0.00676 2.92996 14.64232 -0.000398 0.000419 -0.001068 -In 14.64232 2.92996 0.00676 -0.001068 0.000419 -0.000398 -In 2.92996 0.00676 14.64232 0.000419 -0.000398 -0.001068 -In 2.92996 14.64232 0.00676 0.000419 -0.001068 -0.000398 -In 0.00595 2.93058 2.93058 -0.002066 0.001002 0.001002 -In 2.93058 0.00595 2.93058 0.001002 -0.002066 0.001002 -In 2.93058 2.93058 0.00595 0.001002 0.001002 -0.002066 -In 0.00257 0.00257 11.71517 -0.000919 -0.000919 -0.000305 -In 0.00257 11.71517 0.00257 -0.000919 -0.000305 -0.000919 -In 11.71517 0.00257 0.00257 -0.000305 -0.000919 -0.000919 -In 0.01359 0.01359 5.85355 -0.001921 -0.001921 0.002556 -In 0.01359 5.85355 0.01359 -0.001921 0.002556 -0.001921 -In 5.85355 0.01359 0.01359 0.002556 -0.001921 -0.001921 -In 0.00509 0.00509 0.00509 -0.000394 -0.000394 -0.000394 -P 8.10672 8.10672 8.10672 0.000721 0.000721 0.000721 -P 10.24766 10.24766 10.24766 0.000926 0.000926 0.000926 -P 10.21261 7.3802 7.3802 -0.00044 -0.003737 -0.003737 -P 7.3802 10.21261 7.3802 -0.003737 -0.00044 -0.003737 -P 7.3802 7.3802 10.21261 -0.003737 -0.003737 -0.00044 -P 13.19283 10.25873 7.32093 0.001106 3.5e-5 0.000937 -P 13.19283 7.32093 10.25873 0.001106 0.000937 3.5e-5 -P 10.25873 13.19283 7.32093 3.5e-5 0.001106 0.000937 -P 10.25873 7.32093 13.19283 3.5e-5 0.000937 0.001106 -P 7.32093 13.19283 10.25873 0.000937 0.001106 3.5e-5 -P 7.32093 10.25873 13.19283 0.000937 3.5e-5 0.001106 -P 10.33834 10.33834 4.29627 -0.002646 -0.002646 0.000587 -P 10.33834 4.29627 10.33834 -0.002646 0.000587 -0.002646 -P 4.29627 10.33834 10.33834 0.000587 -0.002646 -0.002646 -P 7.30697 7.30697 4.31036 0.000314 0.000314 1.4e-5 -P 7.30697 4.31036 7.30697 0.000314 1.4e-5 0.000314 -P 4.31036 7.30697 7.30697 1.4e-5 0.000314 0.000314 -P 13.17651 13.17651 10.25424 0.001522 0.001522 -0.000568 -P 13.17651 10.25424 13.17651 0.001522 -0.000568 0.001522 -P 10.25424 13.17651 13.17651 -0.000568 0.001522 0.001522 -P 13.15733 7.31942 4.40213 0.001422 -0.00186 -0.000877 -P 13.15733 4.40213 7.31942 0.001422 -0.000877 -0.00186 -P 7.31942 13.15733 4.40213 -0.00186 0.001422 -0.000877 -P 4.40213 13.15733 7.31942 -0.000877 0.001422 -0.00186 -P 7.31942 4.40213 13.15733 -0.00186 -0.000877 0.001422 -P 4.40213 7.31942 13.15733 -0.000877 -0.00186 0.001422 -P 10.22436 4.3763 4.3763 -1.3e-5 0.000492 0.000492 -P 4.3763 10.22436 4.3763 0.000492 -1.3e-5 0.000492 -P 4.3763 4.3763 10.22436 0.000492 0.000492 -1.3e-5 -P 16.09941 10.25088 10.25088 0.000819 0.00026 0.00026 -P 10.25088 16.09941 10.25088 0.00026 0.000819 0.00026 -P 10.25088 10.25088 16.09941 0.00026 0.00026 0.000819 -P 16.09448 7.31863 7.31863 0.001332 -0.000529 -0.000529 -P 13.18948 13.18948 4.38721 0.000952 0.000952 -0.00277 -P 13.18948 4.38721 13.18948 0.000952 -0.00277 0.000952 -P 7.31863 16.09448 7.31863 -0.000529 0.001332 -0.000529 -P 7.31863 7.31863 16.09448 -0.000529 -0.000529 0.001332 -P 4.38721 13.18948 13.18948 -0.00277 0.000952 0.000952 -P 10.25069 7.31937 1.45095 -0.000335 -7.3e-5 -0.001427 -P 7.31937 10.25069 1.45095 -7.3e-5 -0.000335 -0.001427 -P 10.25069 1.45095 7.31937 -0.000335 -0.001427 -7.3e-5 -P 7.31937 1.45095 10.25069 -7.3e-5 -0.001427 -0.000335 -P 1.45095 10.25069 7.31937 -0.001427 -0.000335 -7.3e-5 -P 1.45095 7.31937 10.25069 -0.001427 -7.3e-5 -0.000335 -P 4.44307 4.44307 4.44307 -0.00322 -0.00322 -0.00322 -P 16.10164 13.18086 7.31804 0.001388 0.00127 -0.000662 -P 13.18086 16.10164 7.31804 0.00127 0.001388 -0.000662 -P 16.10164 7.31804 13.18086 0.001388 -0.000662 0.00127 -P 13.18086 7.31804 16.10164 0.00127 -0.000662 0.001388 -P 7.31804 16.10164 13.18086 -0.000662 0.001388 0.00127 -P 7.31804 13.18086 16.10164 -0.000662 0.00127 0.001388 -P 16.0978 10.24366 4.38834 0.00152 -0.000416 -0.000549 -P 16.0978 4.38834 10.24366 0.00152 -0.000549 -0.000416 -P 10.24366 16.0978 4.38834 -0.000416 0.00152 -0.000549 -P 10.24366 4.38834 16.0978 -0.000416 -0.000549 0.00152 -P 4.38834 16.0978 10.24366 -0.000549 0.00152 -0.000416 -P 4.38834 10.24366 16.0978 -0.000549 -0.000416 0.00152 -P 13.19641 10.25737 1.44538 0.000472 0.001418 -0.00068 -P 10.25737 13.19641 1.44538 0.001418 0.000472 -0.00068 -P 13.19641 1.44538 10.25737 0.000472 -0.00068 0.001418 -P 10.25737 1.44538 13.19641 0.001418 -0.00068 0.000472 -P 1.44538 13.19641 10.25737 -0.00068 0.000472 0.001418 -P 1.44538 10.25737 13.19641 -0.00068 0.001418 0.000472 -P 7.3072 4.37463 1.44356 -0.003598 -0.000888 0.003667 -P 7.3072 1.44356 4.37463 -0.003598 0.003667 -0.000888 -P 4.37463 7.3072 1.44356 -0.000888 -0.003598 0.003667 -P 4.37463 1.44356 7.3072 -0.000888 0.003667 -0.003598 -P 1.44356 7.3072 4.37463 0.003667 -0.003598 -0.000888 -P 1.44356 4.37463 7.3072 0.003667 -0.000888 -0.003598 -P 16.10194 13.17962 13.17962 -0.000473 -0.000259 -0.000259 -P 13.17962 16.10194 13.17962 -0.000259 -0.000473 -0.000259 -P 13.17962 13.17962 16.10194 -0.000259 -0.000259 -0.000473 -P 16.09027 4.38934 4.38934 0.002879 -0.000192 -0.000192 -P 4.38934 16.09027 4.38934 -0.000192 0.002879 -0.000192 -P 4.38934 4.38934 16.09027 -0.000192 -0.000192 0.002879 -P 13.16859 4.39098 1.46397 0.000108 -4.6e-5 -0.000108 -P 13.16859 1.46397 4.39098 0.000108 -0.000108 -4.6e-5 -P 4.39098 13.16859 1.46397 -4.6e-5 0.000108 -0.000108 -P 1.46397 13.16859 4.39098 -0.000108 0.000108 -4.6e-5 -P 4.39098 1.46397 13.16859 -4.6e-5 -0.000108 0.000108 -P 1.46397 4.39098 13.16859 -0.000108 -4.6e-5 0.000108 -P 16.10116 16.10116 10.25357 0.000525 0.000525 -0.000163 -P 16.10116 10.25357 16.10116 0.000525 -0.000163 0.000525 -P 10.25357 16.10116 16.10116 -0.000163 0.000525 0.000525 -P 16.09254 7.31296 1.46464 0.001597 -0.000816 0.000401 -P 16.09254 1.46464 7.31296 0.001597 0.000401 -0.000816 -P 7.31296 16.09254 1.46464 -0.000816 0.001597 0.000401 -P 1.46464 16.09254 7.31296 0.000401 0.001597 -0.000816 -P 7.31296 1.46464 16.09254 -0.000816 0.000401 0.001597 -P 1.46464 7.31296 16.09254 0.000401 -0.000816 0.001597 -P 10.2433 1.46008 1.46008 -0.002276 0.001189 0.001189 -P 1.46008 10.2433 1.46008 0.001189 -0.002276 0.001189 -P 1.46008 1.46008 10.2433 0.001189 0.001189 -0.002276 -P 16.11179 16.11179 4.39146 -7.8e-5 -7.8e-5 -0.000228 -P 16.11179 4.39146 16.11179 -7.8e-5 -0.000228 -7.8e-5 -P 16.10582 13.17954 1.46705 7.7e-5 -4.2e-5 -0.000353 -P 13.17954 16.10582 1.46705 -4.2e-5 7.7e-5 -0.000353 -P 4.39146 16.11179 16.11179 -0.000228 -7.8e-5 -7.8e-5 -P 16.10582 1.46705 13.17954 7.7e-5 -0.000353 -4.2e-5 -P 13.17954 1.46705 16.10582 -4.2e-5 -0.000353 7.7e-5 -P 1.46705 16.10582 13.17954 -0.000353 7.7e-5 -4.2e-5 -P 1.46705 13.17954 16.10582 -0.000353 -4.2e-5 7.7e-5 -P 4.394 1.47835 1.47835 0.001275 0.001884 0.001884 -P 1.47835 4.394 1.47835 0.001884 0.001275 0.001884 -P 1.47835 1.47835 4.394 0.001884 0.001884 0.001275 -P 16.10382 16.10382 16.10382 0.00036 0.00036 0.00036 -P 16.10482 1.4686 1.4686 0.001053 0.000319 0.000319 -P 1.4686 16.10482 1.4686 0.000319 0.001053 0.000319 -P 1.4686 1.4686 16.10482 0.000319 0.000319 0.001053 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20912981 stress="-6.04883 0.12535 0.12535 0.12535 -6.04883 0.12535 0.12535 0.12535 -6.04883" pbc="T T T" -In 11.75338 8.80858 8.80858 0.001327 -0.004643 -0.004643 -In 8.80858 11.75338 8.80858 -0.004643 0.001327 -0.004643 -In 8.80858 8.80858 11.75338 -0.004643 -0.004643 0.001327 -In 8.83601 8.83601 5.5631 -0.001214 -0.001214 0.04488 -In 8.83601 5.5631 8.83601 -0.001214 0.04488 -0.001214 -In 5.5631 8.83601 8.83601 0.04488 -0.001214 -0.001214 -In 11.71005 11.71005 11.71005 0.001822 0.001822 0.001822 -In 11.7458 11.7458 5.87884 -6.3e-5 -6.3e-5 -0.004935 -In 11.7458 5.87884 11.7458 -6.3e-5 -0.004935 -6.3e-5 -In 5.87884 11.7458 11.7458 -0.004935 -6.3e-5 -6.3e-5 -In 11.67478 5.83748 5.83748 0.000376 0.008458 0.008458 -In 5.83748 11.67478 5.83748 0.008458 0.000376 0.008458 -In 5.83748 5.83748 11.67478 0.008458 0.008458 0.000376 -In 5.93489 5.93489 5.93489 -0.012701 -0.012701 -0.012701 -In 14.64742 11.72689 8.79097 -0.00182 -0.002708 -0.000625 -In 14.64742 8.79097 11.72689 -0.00182 -0.000625 -0.002708 -In 11.72689 14.64742 8.79097 -0.002708 -0.00182 -0.000625 -In 11.72689 8.79097 14.64742 -0.002708 -0.000625 -0.00182 -In 8.79097 14.64742 11.72689 -0.000625 -0.00182 -0.002708 -In 8.79097 11.72689 14.64742 -0.000625 -0.002708 -0.00182 -In 14.63761 8.78406 5.85319 -0.001428 -0.002009 -0.001073 -In 14.63761 5.85319 8.78406 -0.001428 -0.001073 -0.002009 -In 8.78406 14.63761 5.85319 -0.002009 -0.001428 -0.001073 -In 5.85319 14.63761 8.78406 -0.001073 -0.001428 -0.002009 -In 8.78406 5.85319 14.63761 -0.002009 -0.001073 -0.001428 -In 5.85319 8.78406 14.63761 -0.001073 -0.002009 -0.001428 -In 11.75236 8.7737 2.87913 -0.003533 -0.002313 0.003079 -In 8.7737 11.75236 2.87913 -0.002313 -0.003533 0.003079 -In 11.75236 2.87913 8.7737 -0.003533 0.003079 -0.002313 -In 8.7737 2.87913 11.75236 -0.002313 0.003079 -0.003533 -In 2.87913 11.75236 8.7737 0.003079 -0.003533 -0.002313 -In 2.87913 8.7737 11.75236 0.003079 -0.002313 -0.003533 -In 8.78542 5.82513 2.87501 0.002656 0.003692 0.001696 -In 8.78542 2.87501 5.82513 0.002656 0.001696 0.003692 -In 5.82513 8.78542 2.87501 0.003692 0.002656 0.001696 -In 5.82513 2.87501 8.78542 0.003692 0.001696 0.002656 -In 2.87501 8.78542 5.82513 0.001696 0.002656 0.003692 -In 2.87501 5.82513 8.78542 0.001696 0.003692 0.002656 -In 14.63937 14.63937 11.71714 -0.000595 -0.000595 -0.000249 -In 14.63937 11.71714 14.63937 -0.000595 -0.000249 -0.000595 -In 11.71714 14.63937 14.63937 -0.000249 -0.000595 -0.000595 -In 17.5524 8.78501 8.78501 8.2e-5 -0.000583 -0.000583 -In 14.65078 14.65078 5.85176 -0.000796 -0.000796 0.000801 -In 14.65078 5.85176 14.65078 -0.000796 0.000801 -0.000796 -In 8.78501 17.5524 8.78501 -0.000583 8.2e-5 -0.000583 -In 8.78501 8.78501 17.5524 -0.000583 -0.000583 8.2e-5 -In 5.85176 14.65078 14.65078 0.000801 -0.000796 -0.000796 -In 14.64456 11.71613 2.92767 0.001071 0.000254 -0.000146 -In 11.71613 14.64456 2.92767 0.000254 0.001071 -0.000146 -In 14.64456 2.92767 11.71613 0.001071 -0.000146 0.000254 -In 11.71613 2.92767 14.64456 0.000254 -0.000146 0.001071 -In 2.92767 14.64456 11.71613 -0.000146 0.001071 0.000254 -In 14.62656 5.85279 2.93099 -0.00112 0.000983 0.000618 -In 2.92767 11.71613 14.64456 -0.000146 0.000254 0.001071 -In 14.62656 2.93099 5.85279 -0.00112 0.000618 0.000983 -In 5.85279 14.62656 2.93099 0.000983 -0.00112 0.000618 -In 2.93099 14.62656 5.85279 0.000618 -0.00112 0.000983 -In 5.85279 2.93099 14.62656 0.000983 0.000618 -0.00112 -In 2.93099 5.85279 14.62656 0.000618 0.000983 -0.00112 -In 11.7107 2.9192 2.9192 -0.001704 0.001335 0.001335 -In 2.9192 11.7107 2.9192 0.001335 -0.001704 0.001335 -In 2.9192 2.9192 11.7107 0.001335 0.001335 -0.001704 -In 5.84451 2.94911 2.94911 0.001663 -0.000342 -0.000342 -In 2.94911 5.84451 2.94911 -0.000342 0.001663 -0.000342 -In 2.94911 2.94911 5.84451 -0.000342 -0.000342 0.001663 -In 17.5568 11.71578 11.71578 -0.000514 -0.000962 -0.000962 -In 11.71578 17.5568 11.71578 -0.000962 -0.000514 -0.000962 -In 11.71578 11.71578 17.5568 -0.000962 -0.000962 -0.000514 -In 17.55256 11.71417 5.85134 0.001928 -0.001472 3.9e-5 -In 17.55256 5.85134 11.71417 0.001928 3.9e-5 -0.001472 -In 11.71417 17.55256 5.85134 -0.001472 0.001928 3.9e-5 -In 11.71417 5.85134 17.55256 -0.001472 3.9e-5 0.001928 -In 5.85134 17.55256 11.71417 3.9e-5 0.001928 -0.001472 -In 17.54859 5.8516 5.8516 0.001589 0.000518 0.000518 -In 5.85134 11.71417 17.55256 3.9e-5 -0.001472 0.001928 -In 5.8516 17.54859 5.8516 0.000518 0.001589 0.000518 -In 5.8516 5.8516 17.54859 0.000518 0.000518 0.001589 -In 17.55348 14.65031 8.78163 0.001158 -0.001106 -0.001305 -In 14.65031 17.55348 8.78163 -0.001106 0.001158 -0.001305 -In 17.55348 8.78163 14.65031 0.001158 -0.001305 -0.001106 -In 14.65031 8.78163 17.55348 -0.001106 -0.001305 0.001158 -In 8.78163 17.55348 14.65031 -0.001305 0.001158 -0.001106 -In 8.78163 14.65031 17.55348 -0.001305 -0.001106 0.001158 -In 17.55185 8.78175 2.91483 0.001409 0.000316 0.002481 -In 17.55185 2.91483 8.78175 0.001409 0.002481 0.000316 -In 8.78175 17.55185 2.91483 0.000316 0.001409 0.002481 -In 2.91483 17.55185 8.78175 0.002481 0.001409 0.000316 -In 8.78175 2.91483 17.55185 0.000316 0.002481 0.001409 -In 2.91483 8.78175 17.55185 0.002481 0.000316 0.001409 -In 0.00563 14.64154 14.64154 -0.000795 0.00077 0.00077 -In 14.64154 0.00563 14.64154 0.00077 -0.000795 0.00077 -In 14.64154 14.64154 0.00563 0.00077 0.00077 -0.000795 -In 0.00662 14.64232 2.92983 0.000338 -0.000626 -1.0e-6 -In 14.64232 0.00662 2.92983 -0.000626 0.000338 -1.0e-6 -In 0.00662 2.92983 14.64232 0.000338 -1.0e-6 -0.000626 -In 14.64232 2.92983 0.00662 -0.000626 -1.0e-6 0.000338 -In 2.92983 0.00662 14.64232 -1.0e-6 0.000338 -0.000626 -In 2.92983 14.64232 0.00662 -1.0e-6 -0.000626 0.000338 -In 0.00582 2.93013 2.93013 -0.000708 0.000492 0.000492 -In 2.93013 0.00582 2.93013 0.000492 -0.000708 0.000492 -In 2.93013 2.93013 0.00582 0.000492 0.000492 -0.000708 -In 0.00239 0.00239 11.71554 0.000564 0.000564 0.000561 -In 0.00239 11.71554 0.00239 0.000564 0.000561 0.000564 -In 11.71554 0.00239 0.00239 0.000561 0.000564 0.000564 -In 0.01388 0.01388 5.85359 -0.0005 -0.0005 -0.000203 -In 0.01388 5.85359 0.01388 -0.0005 -0.000203 -0.0005 -In 5.85359 0.01388 0.01388 -0.000203 -0.0005 -0.0005 -In 0.00465 0.00465 0.00465 0.000262 0.000262 0.000262 -P 8.11053 8.11053 8.11053 -0.023985 -0.023985 -0.023985 -P 10.24799 10.24799 10.24799 -0.002717 -0.002717 -0.002717 -P 10.21363 7.37912 7.37912 -0.017063 0.001663 0.001663 -P 7.37912 10.21363 7.37912 0.001663 -0.017063 0.001663 -P 7.37912 7.37912 10.21363 0.001663 0.001663 -0.017063 -P 13.1942 10.25944 7.3224 -0.002136 -0.000646 -0.001881 -P 13.1942 7.3224 10.25944 -0.002136 -0.001881 -0.000646 -P 10.25944 13.1942 7.3224 -0.000646 -0.002136 -0.001881 -P 10.25944 7.3224 13.1942 -0.000646 -0.001881 -0.002136 -P 7.3224 13.1942 10.25944 -0.001881 -0.002136 -0.000646 -P 7.3224 10.25944 13.1942 -0.001881 -0.000646 -0.002136 -P 10.34207 10.34207 4.29215 -0.013497 -0.013497 0.013882 -P 10.34207 4.29215 10.34207 -0.013497 0.013882 -0.013497 -P 4.29215 10.34207 10.34207 0.013882 -0.013497 -0.013497 -P 7.30661 7.30661 4.30669 0.005987 0.005987 0.008558 -P 7.30661 4.30669 7.30661 0.005987 0.008558 0.005987 -P 4.30669 7.30661 7.30661 0.008558 0.005987 0.005987 -P 13.17707 13.17707 10.25502 -0.000288 -0.000288 -0.001628 -P 13.17707 10.25502 13.17707 -0.000288 -0.001628 -0.000288 -P 10.25502 13.17707 13.17707 -0.001628 -0.000288 -0.000288 -P 13.15786 7.31949 4.40206 -0.000891 -0.001228 0.000119 -P 13.15786 4.40206 7.31949 -0.000891 0.000119 -0.001228 -P 7.31949 13.15786 4.40206 -0.001228 -0.000891 0.000119 -P 4.40206 13.15786 7.31949 0.000119 -0.000891 -0.001228 -P 7.31949 4.40206 13.15786 -0.001228 0.000119 -0.000891 -P 4.40206 7.31949 13.15786 0.000119 -0.001228 -0.000891 -P 10.22323 4.37433 4.37433 0.002986 0.002507 0.002507 -P 4.37433 10.22323 4.37433 0.002507 0.002986 0.002507 -P 4.37433 4.37433 10.22323 0.002507 0.002507 0.002986 -P 16.10002 10.25129 10.25129 -0.000253 -0.000635 -0.000635 -P 10.25129 16.10002 10.25129 -0.000635 -0.000253 -0.000635 -P 10.25129 10.25129 16.10002 -0.000635 -0.000635 -0.000253 -P 16.09481 7.31894 7.31894 -0.000142 -7.9e-5 -7.9e-5 -P 13.18949 13.18949 4.38772 0.000892 0.000892 -0.00098 -P 13.18949 4.38772 13.18949 0.000892 -0.00098 0.000892 -P 7.31894 16.09481 7.31894 -7.9e-5 -0.000142 -7.9e-5 -P 7.31894 7.31894 16.09481 -7.9e-5 -7.9e-5 -0.000142 -P 4.38772 13.18949 13.18949 -0.00098 0.000892 0.000892 -P 10.25095 7.31899 1.4509 0.000313 0.001309 -0.001302 -P 7.31899 10.25095 1.4509 0.001309 0.000313 -0.001302 -P 10.25095 1.4509 7.31899 0.000313 -0.001302 0.001309 -P 7.31899 1.4509 10.25095 0.001309 -0.001302 0.000313 -P 1.4509 10.25095 7.31899 -0.001302 0.000313 0.001309 -P 1.4509 7.31899 10.25095 -0.001302 0.001309 0.000313 -P 4.44662 4.44662 4.44662 -0.005686 -0.005686 -0.005686 -P 16.10193 13.18189 7.31783 -0.00072 -0.00162 -0.00022 -P 13.18189 16.10193 7.31783 -0.00162 -0.00072 -0.00022 -P 16.10193 7.31783 13.18189 -0.00072 -0.00022 -0.00162 -P 13.18189 7.31783 16.10193 -0.00162 -0.00022 -0.00072 -P 7.31783 16.10193 13.18189 -0.00022 -0.00072 -0.00162 -P 7.31783 13.18189 16.10193 -0.00022 -0.00162 -0.00072 -P 16.09805 10.24372 4.38805 -0.001104 8.7e-5 0.000831 -P 16.09805 4.38805 10.24372 -0.001104 0.000831 8.7e-5 -P 10.24372 16.09805 4.38805 8.7e-5 -0.001104 0.000831 -P 10.24372 4.38805 16.09805 8.7e-5 0.000831 -0.001104 -P 4.38805 16.09805 10.24372 0.000831 -0.001104 8.7e-5 -P 4.38805 10.24372 16.09805 0.000831 8.7e-5 -0.001104 -P 13.19799 10.25814 1.44375 -0.00152 -8.5e-5 0.002152 -P 10.25814 13.19799 1.44375 -8.5e-5 -0.00152 0.002152 -P 13.19799 1.44375 10.25814 -0.00152 0.002152 -8.5e-5 -P 10.25814 1.44375 13.19799 -8.5e-5 0.002152 -0.00152 -P 1.44375 13.19799 10.25814 0.002152 -0.00152 -8.5e-5 -P 1.44375 10.25814 13.19799 0.002152 -8.5e-5 -0.00152 -P 7.30577 4.37264 1.44196 -0.000185 0.001991 0.002274 -P 7.30577 1.44196 4.37264 -0.000185 0.002274 0.001991 -P 4.37264 7.30577 1.44196 0.001991 -0.000185 0.002274 -P 4.37264 1.44196 7.30577 0.001991 0.002274 -0.000185 -P 1.44196 7.30577 4.37264 0.002274 -0.000185 0.001991 -P 1.44196 4.37264 7.30577 0.002274 0.001991 -0.000185 -P 16.10195 13.18001 13.18001 0.000502 -0.000202 -0.000202 -P 13.18001 16.10195 13.18001 -0.000202 0.000502 -0.000202 -P 13.18001 13.18001 16.10195 -0.000202 -0.000202 0.000502 -P 16.09032 4.38878 4.38878 0.000109 0.000284 0.000284 -P 4.38878 16.09032 4.38878 0.000284 0.000109 0.000284 -P 4.38878 4.38878 16.09032 0.000284 0.000284 0.000109 -P 13.16884 4.39108 1.46362 0.000117 -0.000117 -2.2e-5 -P 13.16884 1.46362 4.39108 0.000117 -2.2e-5 -0.000117 -P 4.39108 13.16884 1.46362 -0.000117 0.000117 -2.2e-5 -P 1.46362 13.16884 4.39108 -2.2e-5 0.000117 -0.000117 -P 4.39108 1.46362 13.16884 -0.000117 -2.2e-5 0.000117 -P 1.46362 4.39108 13.16884 -2.2e-5 -0.000117 0.000117 -P 16.1011 16.1011 10.25443 0.000233 0.000233 -0.000575 -P 16.1011 10.25443 16.1011 0.000233 -0.000575 0.000233 -P 10.25443 16.1011 16.1011 -0.000575 0.000233 0.000233 -P 16.09228 7.3128 1.46394 0.000401 -0.000655 0.000871 -P 16.09228 1.46394 7.3128 0.000401 0.000871 -0.000655 -P 7.3128 16.09228 1.46394 -0.000655 0.000401 0.000871 -P 1.46394 16.09228 7.3128 0.000871 0.000401 -0.000655 -P 7.3128 1.46394 16.09228 -0.000655 0.000871 0.000401 -P 1.46394 7.3128 16.09228 0.000871 -0.000655 0.000401 -P 10.24341 1.45969 1.45969 -0.000468 -0.000185 -0.000185 -P 1.45969 10.24341 1.45969 -0.000185 -0.000468 -0.000185 -P 1.45969 1.45969 10.24341 -0.000185 -0.000185 -0.000468 -P 16.11229 16.11229 4.39116 -0.000568 -0.000568 0.000287 -P 16.11229 4.39116 16.11229 -0.000568 0.000287 -0.000568 -P 16.10574 13.17942 1.46723 -0.000242 0.000821 -9.1e-5 -P 13.17942 16.10574 1.46723 0.000821 -0.000242 -9.1e-5 -P 4.39116 16.11229 16.11229 0.000287 -0.000568 -0.000568 -P 16.10574 1.46723 13.17942 -0.000242 -9.1e-5 0.000821 -P 13.17942 1.46723 16.10574 0.000821 -9.1e-5 -0.000242 -P 1.46723 16.10574 13.17942 -9.1e-5 -0.000242 0.000821 -P 1.46723 13.17942 16.10574 -9.1e-5 0.000821 -0.000242 -P 4.39371 1.47866 1.47866 0.000916 0.000918 0.000918 -P 1.47866 4.39371 1.47866 0.000918 0.000916 0.000918 -P 1.47866 1.47866 4.39371 0.000918 0.000918 0.000916 -P 16.10353 16.10353 16.10353 0.000516 0.000516 0.000516 -P 16.10469 1.46831 1.46831 0.000737 0.0002 0.0002 -P 1.46831 16.10469 1.46831 0.0002 0.000737 0.0002 -P 1.46831 1.46831 16.10469 0.0002 0.0002 0.000737 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20950324 stress="-6.04439 0.10957 0.10957 0.10957 -6.04439 0.10957 0.10957 0.10957 -6.04439" pbc="T T T" -In 11.7538 8.80843 8.80843 -0.006561 -0.005459 -0.005459 -In 8.80843 11.7538 8.80843 -0.005459 -0.006561 -0.005459 -In 8.80843 8.80843 11.7538 -0.005459 -0.005459 -0.006561 -In 8.83549 8.83549 5.56722 0.008414 0.008414 0.001086 -In 8.83549 5.56722 8.83549 0.008414 0.001086 0.008414 -In 5.56722 8.83549 8.83549 0.001086 0.008414 0.008414 -In 11.71022 11.71022 11.71022 -0.000333 -0.000333 -0.000333 -In 11.74582 11.74582 5.87881 -0.000595 -0.000595 -0.008541 -In 11.74582 5.87881 11.74582 -0.000595 -0.008541 -0.000595 -In 5.87881 11.74582 11.74582 -0.008541 -0.000595 -0.000595 -In 11.67504 5.8381 5.8381 -0.004643 0.003674 0.003674 -In 5.8381 11.67504 5.8381 0.003674 -0.004643 0.003674 -In 5.8381 5.8381 11.67504 0.003674 0.003674 -0.004643 -In 5.9343 5.9343 5.9343 -0.011939 -0.011939 -0.011939 -In 14.64721 11.72666 8.7909 0.001005 -0.000363 0.000233 -In 14.64721 8.7909 11.72666 0.001005 0.000233 -0.000363 -In 11.72666 14.64721 8.7909 -0.000363 0.001005 0.000233 -In 11.72666 8.7909 14.64721 -0.000363 0.000233 0.001005 -In 8.7909 14.64721 11.72666 0.000233 0.001005 -0.000363 -In 8.7909 11.72666 14.64721 0.000233 -0.000363 0.001005 -In 14.63753 8.78391 5.85318 -0.001006 -0.000606 -0.001857 -In 14.63753 5.85318 8.78391 -0.001006 -0.001857 -0.000606 -In 8.78391 14.63753 5.85318 -0.000606 -0.001006 -0.001857 -In 5.85318 14.63753 8.78391 -0.001857 -0.001006 -0.000606 -In 8.78391 5.85318 14.63753 -0.000606 -0.001857 -0.001006 -In 5.85318 8.78391 14.63753 -0.001857 -0.000606 -0.001006 -In 11.75216 8.77338 2.87926 -0.002861 0.001933 0.003155 -In 8.77338 11.75216 2.87926 0.001933 -0.002861 0.003155 -In 11.75216 2.87926 8.77338 -0.002861 0.003155 0.001933 -In 8.77338 2.87926 11.75216 0.001933 0.003155 -0.002861 -In 2.87926 11.75216 8.77338 0.003155 -0.002861 0.001933 -In 2.87926 8.77338 11.75216 0.003155 0.001933 -0.002861 -In 8.78571 5.82527 2.87497 -0.000832 0.004047 0.003873 -In 8.78571 2.87497 5.82527 -0.000832 0.003873 0.004047 -In 5.82527 8.78571 2.87497 0.004047 -0.000832 0.003873 -In 5.82527 2.87497 8.78571 0.004047 0.003873 -0.000832 -In 2.87497 8.78571 5.82527 0.003873 -0.000832 0.004047 -In 2.87497 5.82527 8.78571 0.003873 0.004047 -0.000832 -In 14.63927 14.63927 11.71712 0.000995 0.000995 -4.9e-5 -In 14.63927 11.71712 14.63927 0.000995 -4.9e-5 0.000995 -In 11.71712 14.63927 14.63927 -4.9e-5 0.000995 0.000995 -In 17.55241 8.78494 8.78494 -6.8e-5 0.000332 0.000332 -In 14.6507 14.6507 5.85189 -3.4e-5 -3.4e-5 -0.001131 -In 14.6507 5.85189 14.6507 -3.4e-5 -0.001131 -3.4e-5 -In 8.78494 17.55241 8.78494 0.000332 -6.8e-5 0.000332 -In 8.78494 8.78494 17.55241 0.000332 0.000332 -6.8e-5 -In 5.85189 14.6507 14.6507 -0.001131 -3.4e-5 -3.4e-5 -In 14.64462 11.71611 2.92771 0.000885 0.000899 -0.001121 -In 11.71611 14.64462 2.92771 0.000899 0.000885 -0.001121 -In 14.64462 2.92771 11.71611 0.000885 -0.001121 0.000899 -In 11.71611 2.92771 14.64462 0.000899 -0.001121 0.000885 -In 2.92771 14.64462 11.71611 -0.001121 0.000885 0.000899 -In 14.62637 5.85301 2.93108 0.001712 -0.002579 -0.000574 -In 2.92771 11.71611 14.64462 -0.001121 0.000899 0.000885 -In 14.62637 2.93108 5.85301 0.001712 -0.000574 -0.002579 -In 5.85301 14.62637 2.93108 -0.002579 0.001712 -0.000574 -In 2.93108 14.62637 5.85301 -0.000574 0.001712 -0.002579 -In 5.85301 2.93108 14.62637 -0.002579 -0.000574 0.001712 -In 2.93108 5.85301 14.62637 -0.000574 -0.002579 0.001712 -In 11.71058 2.91929 2.91929 -0.000745 0.000596 0.000596 -In 2.91929 11.71058 2.91929 0.000596 -0.000745 0.000596 -In 2.91929 2.91929 11.71058 0.000596 0.000596 -0.000745 -In 5.8447 2.94907 2.94907 -0.000656 0.000136 0.000136 -In 2.94907 5.8447 2.94907 0.000136 -0.000656 0.000136 -In 2.94907 2.94907 5.8447 0.000136 0.000136 -0.000656 -In 17.55672 11.71566 11.71566 0.000688 0.00049 0.00049 -In 11.71566 17.55672 11.71566 0.00049 0.000688 0.00049 -In 11.71566 11.71566 17.55672 0.00049 0.00049 0.000688 -In 17.55271 11.71403 5.85135 0.000729 4.9e-5 -0.000126 -In 17.55271 5.85135 11.71403 0.000729 -0.000126 4.9e-5 -In 11.71403 17.55271 5.85135 4.9e-5 0.000729 -0.000126 -In 11.71403 5.85135 17.55271 4.9e-5 -0.000126 0.000729 -In 5.85135 17.55271 11.71403 -0.000126 0.000729 4.9e-5 -In 17.54865 5.85173 5.85173 0.001726 -0.001422 -0.001422 -In 5.85135 11.71403 17.55271 -0.000126 4.9e-5 0.000729 -In 5.85173 17.54865 5.85173 -0.001422 0.001726 -0.001422 -In 5.85173 5.85173 17.54865 -0.001422 -0.001422 0.001726 -In 17.55349 14.6502 8.78147 0.00197 0.000101 0.000588 -In 14.6502 17.55349 8.78147 0.000101 0.00197 0.000588 -In 17.55349 8.78147 14.6502 0.00197 0.000588 0.000101 -In 14.6502 8.78147 17.55349 0.000101 0.000588 0.00197 -In 8.78147 17.55349 14.6502 0.000588 0.00197 0.000101 -In 8.78147 14.6502 17.55349 0.000588 0.000101 0.00197 -In 17.55192 8.7819 2.915 0.001199 -0.002321 0.001386 -In 17.55192 2.915 8.7819 0.001199 0.001386 -0.002321 -In 8.7819 17.55192 2.915 -0.002321 0.001199 0.001386 -In 2.915 17.55192 8.7819 0.001386 0.001199 -0.002321 -In 8.7819 2.915 17.55192 -0.002321 0.001386 0.001199 -In 2.915 8.7819 17.55192 0.001386 -0.002321 0.001199 -In 0.00557 14.64158 14.64158 -0.000393 0.000651 0.000651 -In 14.64158 0.00557 14.64158 0.000651 -0.000393 0.000651 -In 14.64158 14.64158 0.00557 0.000651 0.000651 -0.000393 -In 0.00666 14.64218 2.92985 -0.000217 0.001654 -0.000453 -In 14.64218 0.00666 2.92985 0.001654 -0.000217 -0.000453 -In 0.00666 2.92985 14.64218 -0.000217 -0.000453 0.001654 -In 14.64218 2.92985 0.00666 0.001654 -0.000453 -0.000217 -In 2.92985 0.00666 14.64218 -0.000453 -0.000217 0.001654 -In 2.92985 14.64218 0.00666 -0.000453 0.001654 -0.000217 -In 0.00563 2.93019 2.93019 0.002503 -0.000178 -0.000178 -In 2.93019 0.00563 2.93019 -0.000178 0.002503 -0.000178 -In 2.93019 2.93019 0.00563 -0.000178 -0.000178 0.002503 -In 0.00243 0.00243 11.71557 0.000243 0.000243 0.000629 -In 0.00243 11.71557 0.00243 0.000243 0.000629 0.000243 -In 11.71557 0.00243 0.00243 0.000629 0.000243 0.000243 -In 0.01379 0.01379 5.85372 0.000837 0.000837 -0.003069 -In 0.01379 5.85372 0.01379 0.000837 -0.003069 0.000837 -In 5.85372 0.01379 0.01379 -0.003069 0.000837 0.000837 -In 0.00464 0.00464 0.00464 0.000671 0.000671 0.000671 -P 8.10913 8.10913 8.10913 -0.016416 -0.016416 -0.016416 -P 10.24782 10.24782 10.24782 -0.001719 -0.001719 -0.001719 -P 10.21161 7.37902 7.37902 0.009651 0.005154 0.005154 -P 7.37902 10.21161 7.37902 0.005154 0.009651 0.005154 -P 7.37902 7.37902 10.21161 0.005154 0.005154 0.009651 -P 13.19407 10.25953 7.32245 -0.001485 -0.003151 -0.004488 -P 13.19407 7.32245 10.25953 -0.001485 -0.004488 -0.003151 -P 10.25953 13.19407 7.32245 -0.003151 -0.001485 -0.004488 -P 10.25953 7.32245 13.19407 -0.003151 -0.004488 -0.001485 -P 7.32245 13.19407 10.25953 -0.004488 -0.001485 -0.003151 -P 7.32245 10.25953 13.19407 -0.004488 -0.003151 -0.001485 -P 10.34199 10.34199 4.29224 -0.023813 -0.023813 0.024189 -P 10.34199 4.29224 10.34199 -0.023813 0.024189 -0.023813 -P 4.29224 10.34199 10.34199 0.024189 -0.023813 -0.023813 -P 7.30672 7.30672 4.30701 0.008918 0.008918 0.009503 -P 7.30672 4.30701 7.30672 0.008918 0.009503 0.008918 -P 4.30701 7.30672 7.30672 0.009503 0.008918 0.008918 -P 13.17709 13.17709 10.25498 -0.001084 -0.001084 -0.002273 -P 13.17709 10.25498 13.17709 -0.001084 -0.002273 -0.001084 -P 10.25498 13.17709 13.17709 -0.002273 -0.001084 -0.001084 -P 13.15784 7.31932 4.40195 -0.001284 0.001317 0.002472 -P 13.15784 4.40195 7.31932 -0.001284 0.002472 0.001317 -P 7.31932 13.15784 4.40195 0.001317 -0.001284 0.002472 -P 4.40195 13.15784 7.31932 0.002472 -0.001284 0.001317 -P 7.31932 4.40195 13.15784 0.001317 0.002472 -0.001284 -P 4.40195 7.31932 13.15784 0.002472 0.001317 -0.001284 -P 10.22317 4.37425 4.37425 0.006896 0.006263 0.006263 -P 4.37425 10.22317 4.37425 0.006263 0.006896 0.006263 -P 4.37425 4.37425 10.22317 0.006263 0.006263 0.006896 -P 16.10008 10.25134 10.25134 -0.001691 -0.002403 -0.002403 -P 10.25134 16.10008 10.25134 -0.002403 -0.001691 -0.002403 -P 10.25134 10.25134 16.10008 -0.002403 -0.002403 -0.001691 -P 16.09485 7.31891 7.31891 -0.001202 0.000281 0.000281 -P 13.18953 13.18953 4.38758 0.000951 0.000951 0.001069 -P 13.18953 4.38758 13.18953 0.000951 0.001069 0.000951 -P 7.31891 16.09485 7.31891 0.000281 -0.001202 0.000281 -P 7.31891 7.31891 16.09485 0.000281 0.000281 -0.001202 -P 4.38758 13.18953 13.18953 0.001069 0.000951 0.000951 -P 10.251 7.31907 1.45091 -0.0004 0.000799 -0.002656 -P 7.31907 10.251 1.45091 0.000799 -0.0004 -0.002656 -P 10.251 1.45091 7.31907 -0.0004 -0.002656 0.000799 -P 7.31907 1.45091 10.251 0.000799 -0.002656 -0.0004 -P 1.45091 10.251 7.31907 -0.002656 -0.0004 0.000799 -P 1.45091 7.31907 10.251 -0.002656 0.000799 -0.0004 -P 4.44645 4.44645 4.44645 -0.007341 -0.007341 -0.007341 -P 16.10195 13.18199 7.31782 -0.001775 -0.005205 -0.000224 -P 13.18199 16.10195 7.31782 -0.005205 -0.001775 -0.000224 -P 16.10195 7.31782 13.18199 -0.001775 -0.000224 -0.005205 -P 13.18199 7.31782 16.10195 -0.005205 -0.000224 -0.001775 -P 7.31782 16.10195 13.18199 -0.000224 -0.001775 -0.005205 -P 7.31782 13.18199 16.10195 -0.000224 -0.005205 -0.001775 -P 16.09802 10.24376 4.38799 -0.001417 -0.000621 0.002788 -P 16.09802 4.38799 10.24376 -0.001417 0.002788 -0.000621 -P 10.24376 16.09802 4.38799 -0.000621 -0.001417 0.002788 -P 10.24376 4.38799 16.09802 -0.000621 0.002788 -0.001417 -P 4.38799 16.09802 10.24376 0.002788 -0.001417 -0.000621 -P 4.38799 10.24376 16.09802 0.002788 -0.000621 -0.001417 -P 13.19798 10.25828 1.44382 -0.002759 -0.002984 0.002654 -P 10.25828 13.19798 1.44382 -0.002984 -0.002759 0.002654 -P 13.19798 1.44382 10.25828 -0.002759 0.002654 -0.002984 -P 10.25828 1.44382 13.19798 -0.002984 0.002654 -0.002759 -P 1.44382 13.19798 10.25828 0.002654 -0.002759 -0.002984 -P 1.44382 10.25828 13.19798 0.002654 -0.002984 -0.002759 -P 7.3056 4.37266 1.44211 0.003195 0.003303 0.001097 -P 7.3056 1.44211 4.37266 0.003195 0.001097 0.003303 -P 4.37266 7.3056 1.44211 0.003303 0.003195 0.001097 -P 4.37266 1.44211 7.3056 0.003303 0.001097 0.003195 -P 1.44211 7.3056 4.37266 0.001097 0.003195 0.003303 -P 1.44211 4.37266 7.3056 0.001097 0.003303 0.003195 -P 16.10201 13.18003 13.18003 -0.000252 -0.000849 -0.000849 -P 13.18003 16.10201 13.18003 -0.000849 -0.000252 -0.000849 -P 13.18003 13.18003 16.10201 -0.000849 -0.000849 -0.000252 -P 16.09049 4.38867 4.38867 -0.003409 0.002799 0.002799 -P 4.38867 16.09049 4.38867 0.002799 -0.003409 0.002799 -P 4.38867 4.38867 16.09049 0.002799 0.002799 -0.003409 -P 13.16893 4.39103 1.46353 -0.001606 0.000834 0.001729 -P 13.16893 1.46353 4.39103 -0.001606 0.001729 0.000834 -P 4.39103 13.16893 1.46353 0.000834 -0.001606 0.001729 -P 1.46353 13.16893 4.39103 0.001729 -0.001606 0.000834 -P 4.39103 1.46353 13.16893 0.000834 0.001729 -0.001606 -P 1.46353 4.39103 13.16893 0.001729 0.000834 -0.001606 -P 16.10114 16.10114 10.25444 -0.00055 -0.00055 -0.001256 -P 16.10114 10.25444 16.10114 -0.00055 -0.001256 -0.00055 -P 10.25444 16.10114 16.10114 -0.001256 -0.00055 -0.00055 -P 16.09231 7.31264 1.46389 8.0e-5 0.002005 0.002695 -P 16.09231 1.46389 7.31264 8.0e-5 0.002695 0.002005 -P 7.31264 16.09231 1.46389 0.002005 8.0e-5 0.002695 -P 1.46389 16.09231 7.31264 0.002695 8.0e-5 0.002005 -P 7.31264 1.46389 16.09231 0.002005 0.002695 8.0e-5 -P 1.46389 7.31264 16.09231 0.002695 0.002005 8.0e-5 -P 10.24334 1.45965 1.45965 0.0006 0.000452 0.000452 -P 1.45965 10.24334 1.45965 0.000452 0.0006 0.000452 -P 1.45965 1.45965 10.24334 0.000452 0.000452 0.0006 -P 16.1123 16.1123 4.39118 -0.00139 -0.00139 -2.2e-5 -P 16.1123 4.39118 16.1123 -0.00139 -2.2e-5 -0.00139 -P 16.10572 13.17949 1.46724 -0.000193 9.1e-5 -0.000279 -P 13.17949 16.10572 1.46724 9.1e-5 -0.000193 -0.000279 -P 4.39118 16.1123 16.1123 -2.2e-5 -0.00139 -0.00139 -P 16.10572 1.46724 13.17949 -0.000193 -0.000279 9.1e-5 -P 13.17949 1.46724 16.10572 9.1e-5 -0.000279 -0.000193 -P 1.46724 16.10572 13.17949 -0.000279 -0.000193 9.1e-5 -P 1.46724 13.17949 16.10572 -0.000279 9.1e-5 -0.000193 -P 4.39375 1.47879 1.47879 0.000982 -0.000953 -0.000953 -P 1.47879 4.39375 1.47879 -0.000953 0.000982 -0.000953 -P 1.47879 1.47879 4.39375 -0.000953 -0.000953 0.000982 -P 16.10356 16.10356 16.10356 0.000447 0.000447 0.000447 -P 16.10482 1.46833 1.46833 -0.001464 -0.000223 -0.000223 -P 1.46833 16.10482 1.46833 -0.000223 -0.001464 -0.000223 -P 1.46833 1.46833 16.10482 -0.000223 -0.000223 -0.001464 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.20997725 stress="-6.04034 0.10629 0.10629 0.10629 -6.04034 0.10629 0.10629 0.10629 -6.04034" pbc="T T T" -In 11.75356 8.80807 8.80807 -0.005053 -0.001246 -0.001246 -In 8.80807 11.75356 8.80807 -0.001246 -0.005053 -0.001246 -In 8.80807 8.80807 11.75356 -0.001246 -0.001246 -0.005053 -In 8.8358 8.8358 5.56856 0.000691 0.000691 -0.002533 -In 8.8358 5.56856 8.8358 0.000691 -0.002533 0.000691 -In 5.56856 8.8358 8.8358 -0.002533 0.000691 0.000691 -In 11.71026 11.71026 11.71026 -0.002158 -0.002158 -0.002158 -In 11.74579 11.74579 5.87831 -0.00234 -0.00234 -0.00678 -In 11.74579 5.87831 11.74579 -0.00234 -0.00678 -0.00234 -In 5.87831 11.74579 11.74579 -0.00678 -0.00234 -0.00234 -In 11.67486 5.8385 5.8385 -0.003359 0.003055 0.003055 -In 5.8385 11.67486 5.8385 0.003055 -0.003359 0.003055 -In 5.8385 5.8385 11.67486 0.003055 0.003055 -0.003359 -In 5.93344 5.93344 5.93344 -0.007327 -0.007327 -0.007327 -In 14.6472 11.72657 8.7909 -0.00029 -0.001346 -0.000414 -In 14.6472 8.7909 11.72657 -0.00029 -0.000414 -0.001346 -In 11.72657 14.6472 8.7909 -0.001346 -0.00029 -0.000414 -In 11.72657 8.7909 14.6472 -0.001346 -0.000414 -0.00029 -In 8.7909 14.6472 11.72657 -0.000414 -0.00029 -0.001346 -In 8.7909 11.72657 14.6472 -0.000414 -0.001346 -0.00029 -In 14.63745 8.78383 5.85307 -0.000379 -0.000414 -0.000939 -In 14.63745 5.85307 8.78383 -0.000379 -0.000939 -0.000414 -In 8.78383 14.63745 5.85307 -0.000414 -0.000379 -0.000939 -In 5.85307 14.63745 8.78383 -0.000939 -0.000379 -0.000414 -In 8.78383 5.85307 14.63745 -0.000414 -0.000939 -0.000379 -In 5.85307 8.78383 14.63745 -0.000939 -0.000414 -0.000379 -In 11.75194 8.77339 2.87948 -0.00419 0.002513 0.004368 -In 8.77339 11.75194 2.87948 0.002513 -0.00419 0.004368 -In 11.75194 2.87948 8.77339 -0.00419 0.004368 0.002513 -In 8.77339 2.87948 11.75194 0.002513 0.004368 -0.00419 -In 2.87948 11.75194 8.77339 0.004368 -0.00419 0.002513 -In 2.87948 8.77339 11.75194 0.004368 0.002513 -0.00419 -In 8.78576 5.82555 2.87518 -0.000993 0.004278 0.005298 -In 8.78576 2.87518 5.82555 -0.000993 0.005298 0.004278 -In 5.82555 8.78576 2.87518 0.004278 -0.000993 0.005298 -In 5.82555 2.87518 8.78576 0.004278 0.005298 -0.000993 -In 2.87518 8.78576 5.82555 0.005298 -0.000993 0.004278 -In 2.87518 5.82555 8.78576 0.005298 0.004278 -0.000993 -In 14.63929 14.63929 11.71711 0.00042 0.00042 -0.000756 -In 14.63929 11.71711 14.63929 0.00042 -0.000756 0.00042 -In 11.71711 14.63929 14.63929 -0.000756 0.00042 0.00042 -In 17.55241 8.78493 8.78493 -0.000915 3.0e-6 3.0e-6 -In 14.65068 14.65068 5.85187 0.000124 0.000124 0.000786 -In 14.65068 5.85187 14.65068 0.000124 0.000786 0.000124 -In 8.78493 17.55241 8.78493 3.0e-6 -0.000915 3.0e-6 -In 8.78493 8.78493 17.55241 3.0e-6 3.0e-6 -0.000915 -In 5.85187 14.65068 14.65068 0.000786 0.000124 0.000124 -In 14.64468 11.71616 2.92766 0.00047 0.000147 -0.000777 -In 11.71616 14.64468 2.92766 0.000147 0.00047 -0.000777 -In 14.64468 2.92766 11.71616 0.00047 -0.000777 0.000147 -In 11.71616 2.92766 14.64468 0.000147 -0.000777 0.00047 -In 2.92766 14.64468 11.71616 -0.000777 0.00047 0.000147 -In 14.6264 5.85294 2.93108 0.00068 -0.001552 -0.000213 -In 2.92766 11.71616 14.64468 -0.000777 0.000147 0.00047 -In 14.6264 2.93108 5.85294 0.00068 -0.000213 -0.001552 -In 5.85294 14.6264 2.93108 -0.001552 0.00068 -0.000213 -In 2.93108 14.6264 5.85294 -0.000213 0.00068 -0.001552 -In 5.85294 2.93108 14.6264 -0.001552 -0.000213 0.00068 -In 2.93108 5.85294 14.6264 -0.000213 -0.001552 0.00068 -In 11.7105 2.91936 2.91936 -0.000732 0.000827 0.000827 -In 2.91936 11.7105 2.91936 0.000827 -0.000732 0.000827 -In 2.91936 2.91936 11.7105 0.000827 0.000827 -0.000732 -In 5.84472 2.94907 2.94907 0.001407 -0.001134 -0.001134 -In 2.94907 5.84472 2.94907 -0.001134 0.001407 -0.001134 -In 2.94907 2.94907 5.84472 -0.001134 -0.001134 0.001407 -In 17.55673 11.71565 11.71565 0.000723 -0.000154 -0.000154 -In 11.71565 17.55673 11.71565 -0.000154 0.000723 -0.000154 -In 11.71565 11.71565 17.55673 -0.000154 -0.000154 0.000723 -In 17.5528 11.71398 5.85135 -0.000158 0.000175 -0.000266 -In 17.5528 5.85135 11.71398 -0.000158 -0.000266 0.000175 -In 11.71398 17.5528 5.85135 0.000175 -0.000158 -0.000266 -In 11.71398 5.85135 17.5528 0.000175 -0.000266 -0.000158 -In 5.85135 17.5528 11.71398 -0.000266 -0.000158 0.000175 -In 17.54877 5.85168 5.85168 0.000744 -0.000513 -0.000513 -In 5.85135 11.71398 17.5528 -0.000266 0.000175 -0.000158 -In 5.85168 17.54877 5.85168 -0.000513 0.000744 -0.000513 -In 5.85168 5.85168 17.54877 -0.000513 -0.000513 0.000744 -In 17.55361 14.65017 8.78146 0.000835 -0.000642 -0.000138 -In 14.65017 17.55361 8.78146 -0.000642 0.000835 -0.000138 -In 17.55361 8.78146 14.65017 0.000835 -0.000138 -0.000642 -In 14.65017 8.78146 17.55361 -0.000642 -0.000138 0.000835 -In 8.78146 17.55361 14.65017 -0.000138 0.000835 -0.000642 -In 8.78146 14.65017 17.55361 -0.000138 -0.000642 0.000835 -In 17.55202 8.78181 2.91513 0.000616 -0.001016 0.001329 -In 17.55202 2.91513 8.78181 0.000616 0.001329 -0.001016 -In 8.78181 17.55202 2.91513 -0.001016 0.000616 0.001329 -In 2.91513 17.55202 8.78181 0.001329 0.000616 -0.001016 -In 8.78181 2.91513 17.55202 -0.001016 0.001329 0.000616 -In 2.91513 8.78181 17.55202 0.001329 -0.001016 0.000616 -In 0.00553 14.64162 14.64162 -0.000474 0.00023 0.00023 -In 14.64162 0.00553 14.64162 0.00023 -0.000474 0.00023 -In 14.64162 14.64162 0.00553 0.00023 0.00023 -0.000474 -In 0.00666 14.64223 2.92983 2.1e-5 0.000956 0.000159 -In 14.64223 0.00666 2.92983 0.000956 2.1e-5 0.000159 -In 0.00666 2.92983 14.64223 2.1e-5 0.000159 0.000956 -In 14.64223 2.92983 0.00666 0.000956 0.000159 2.1e-5 -In 2.92983 0.00666 14.64223 0.000159 2.1e-5 0.000956 -In 2.92983 14.64223 0.00666 0.000159 0.000956 2.1e-5 -In 0.00572 2.93019 2.93019 0.001299 0.000462 0.000462 -In 2.93019 0.00572 2.93019 0.000462 0.001299 0.000462 -In 2.93019 2.93019 0.00572 0.000462 0.000462 0.001299 -In 0.00245 0.00245 11.71561 -5.7e-5 -5.7e-5 0.000143 -In 0.00245 11.71561 0.00245 -5.7e-5 0.000143 -5.7e-5 -In 11.71561 0.00245 0.00245 0.000143 -5.7e-5 -5.7e-5 -In 0.01382 0.01382 5.85358 0.000269 0.000269 -0.001312 -In 0.01382 5.85358 0.01382 0.000269 -0.001312 0.000269 -In 5.85358 0.01382 0.01382 -0.001312 0.000269 0.000269 -In 0.00468 0.00468 0.00468 0.000778 0.000778 0.000778 -P 8.10776 8.10776 8.10776 -0.009878 -0.009878 -0.009878 -P 10.24767 10.24767 10.24767 -0.000659 -0.000659 -0.000659 -P 10.21153 7.37928 7.37928 0.008449 0.002264 0.002264 -P 7.37928 10.21153 7.37928 0.002264 0.008449 0.002264 -P 7.37928 7.37928 10.21153 0.002264 0.002264 0.008449 -P 13.19395 10.25938 7.3222 -0.001745 -0.002086 -0.003206 -P 13.19395 7.3222 10.25938 -0.001745 -0.003206 -0.002086 -P 10.25938 13.19395 7.3222 -0.002086 -0.001745 -0.003206 -P 10.25938 7.3222 13.19395 -0.002086 -0.003206 -0.001745 -P 7.3222 13.19395 10.25938 -0.003206 -0.001745 -0.002086 -P 7.3222 10.25938 13.19395 -0.003206 -0.002086 -0.001745 -P 10.34061 10.34061 4.29365 -0.011055 -0.011055 0.012241 -P 10.34061 4.29365 10.34061 -0.011055 0.012241 -0.011055 -P 4.29365 10.34061 10.34061 0.012241 -0.011055 -0.011055 -P 7.30727 7.30727 4.30766 0.005702 0.005702 0.008683 -P 7.30727 4.30766 7.30727 0.005702 0.008683 0.005702 -P 4.30766 7.30727 7.30727 0.008683 0.005702 0.005702 -P 13.17704 13.17704 10.25484 -0.000487 -0.000487 -0.001186 -P 13.17704 10.25484 13.17704 -0.000487 -0.001186 -0.000487 -P 10.25484 13.17704 13.17704 -0.001186 -0.000487 -0.000487 -P 13.15777 7.31934 4.40206 -0.000985 0.000274 0.001145 -P 13.15777 4.40206 7.31934 -0.000985 0.001145 0.000274 -P 7.31934 13.15777 4.40206 0.000274 -0.000985 0.001145 -P 4.40206 13.15777 7.31934 0.001145 -0.000985 0.000274 -P 7.31934 4.40206 13.15777 0.000274 0.001145 -0.000985 -P 4.40206 7.31934 13.15777 0.001145 0.000274 -0.000985 -P 10.22354 4.37458 4.37458 0.003919 0.004534 0.004534 -P 4.37458 10.22354 4.37458 0.004534 0.003919 0.004534 -P 4.37458 4.37458 10.22354 0.004534 0.004534 0.003919 -P 16.1 10.25122 10.25122 -0.000885 -0.001168 -0.001168 -P 10.25122 16.1 10.25122 -0.001168 -0.000885 -0.001168 -P 10.25122 10.25122 16.1 -0.001168 -0.001168 -0.000885 -P 16.0948 7.31892 7.31892 -0.000623 -0.000331 -0.000331 -P 13.18959 13.18959 4.3876 0.000302 0.000302 -0.001022 -P 13.18959 4.3876 13.18959 0.000302 -0.001022 0.000302 -P 7.31892 16.0948 7.31892 -0.000331 -0.000623 -0.000331 -P 7.31892 7.31892 16.0948 -0.000331 -0.000331 -0.000623 -P 4.3876 13.18959 13.18959 -0.001022 0.000302 0.000302 -P 10.25099 7.31914 1.45076 -0.000242 0.000511 -0.001298 -P 7.31914 10.25099 1.45076 0.000511 -0.000242 -0.001298 -P 10.25099 1.45076 7.31914 -0.000242 -0.001298 0.000511 -P 7.31914 1.45076 10.25099 0.000511 -0.001298 -0.000242 -P 1.45076 10.25099 7.31914 -0.001298 -0.000242 0.000511 -P 1.45076 7.31914 10.25099 -0.001298 0.000511 -0.000242 -P 4.44598 4.44598 4.44598 -0.006659 -0.006659 -0.006659 -P 16.10186 13.18173 7.31781 -0.000615 -0.002623 -0.000178 -P 13.18173 16.10186 7.31781 -0.002623 -0.000615 -0.000178 -P 16.10186 7.31781 13.18173 -0.000615 -0.000178 -0.002623 -P 13.18173 7.31781 16.10186 -0.002623 -0.000178 -0.000615 -P 7.31781 16.10186 13.18173 -0.000178 -0.000615 -0.002623 -P 7.31781 13.18173 16.10186 -0.000178 -0.002623 -0.000615 -P 16.09793 10.24374 4.38813 -0.000243 -0.000448 0.001184 -P 16.09793 4.38813 10.24374 -0.000243 0.001184 -0.000448 -P 10.24374 16.09793 4.38813 -0.000448 -0.000243 0.001184 -P 10.24374 4.38813 16.09793 -0.000448 0.001184 -0.000243 -P 4.38813 16.09793 10.24374 0.001184 -0.000243 -0.000448 -P 4.38813 10.24374 16.09793 0.001184 -0.000448 -0.000243 -P 13.19782 10.25815 1.44399 -0.002885 -0.001553 0.002932 -P 10.25815 13.19782 1.44399 -0.001553 -0.002885 0.002932 -P 13.19782 1.44399 10.25815 -0.002885 0.002932 -0.001553 -P 10.25815 1.44399 13.19782 -0.001553 0.002932 -0.002885 -P 1.44399 13.19782 10.25815 0.002932 -0.002885 -0.001553 -P 1.44399 10.25815 13.19782 0.002932 -0.001553 -0.002885 -P 7.30573 4.37286 1.44222 0.002301 0.002812 0.002277 -P 7.30573 1.44222 4.37286 0.002301 0.002277 0.002812 -P 4.37286 7.30573 1.44222 0.002812 0.002301 0.002277 -P 4.37286 1.44222 7.30573 0.002812 0.002277 0.002301 -P 1.44222 7.30573 4.37286 0.002277 0.002301 0.002812 -P 1.44222 4.37286 7.30573 0.002277 0.002812 0.002301 -P 16.10201 13.17999 13.17999 -0.000117 -0.000351 -0.000351 -P 13.17999 16.10201 13.17999 -0.000351 -0.000117 -0.000351 -P 13.17999 13.17999 16.10201 -0.000351 -0.000351 -0.000117 -P 16.09035 4.38879 4.38879 -0.001074 0.001362 0.001362 -P 4.38879 16.09035 4.38879 0.001362 -0.001074 0.001362 -P 4.38879 4.38879 16.09035 0.001362 0.001362 -0.001074 -P 13.16886 4.39106 1.46361 -0.000804 8.0e-5 0.000919 -P 13.16886 1.46361 4.39106 -0.000804 0.000919 8.0e-5 -P 4.39106 13.16886 1.46361 8.0e-5 -0.000804 0.000919 -P 1.46361 13.16886 4.39106 0.000919 -0.000804 8.0e-5 -P 4.39106 1.46361 13.16886 8.0e-5 0.000919 -0.000804 -P 1.46361 4.39106 13.16886 0.000919 8.0e-5 -0.000804 -P 16.10113 16.10113 10.25437 -2.9e-5 -2.9e-5 -0.000852 -P 16.10113 10.25437 16.10113 -2.9e-5 -0.000852 -2.9e-5 -P 10.25437 16.10113 16.10113 -0.000852 -2.9e-5 -2.9e-5 -P 16.09233 7.31271 1.46403 0.000598 0.000826 0.001686 -P 16.09233 1.46403 7.31271 0.000598 0.001686 0.000826 -P 7.31271 16.09233 1.46403 0.000826 0.000598 0.001686 -P 1.46403 16.09233 7.31271 0.001686 0.000598 0.000826 -P 7.31271 1.46403 16.09233 0.000826 0.001686 0.000598 -P 1.46403 7.31271 16.09233 0.001686 0.000826 0.000598 -P 10.24335 1.45967 1.45967 1.0e-6 0.000697 0.000697 -P 1.45967 10.24335 1.45967 0.000697 1.0e-6 0.000697 -P 1.45967 1.45967 10.24335 0.000697 0.000697 1.0e-6 -P 16.11223 16.11223 4.39119 -0.000857 -0.000857 -0.000138 -P 16.11223 4.39119 16.11223 -0.000857 -0.000138 -0.000857 -P 16.10571 13.17952 1.46722 0.000172 0.000305 -0.000483 -P 13.17952 16.10571 1.46722 0.000305 0.000172 -0.000483 -P 4.39119 16.11223 16.11223 -0.000138 -0.000857 -0.000857 -P 16.10571 1.46722 13.17952 0.000172 -0.000483 0.000305 -P 13.17952 1.46722 16.10571 0.000305 -0.000483 0.000172 -P 1.46722 16.10571 13.17952 -0.000483 0.000172 0.000305 -P 1.46722 13.17952 16.10571 -0.000483 0.000305 0.000172 -P 4.39382 1.47878 1.47878 0.00027 -0.000522 -0.000522 -P 1.47878 4.39382 1.47878 -0.000522 0.00027 -0.000522 -P 1.47878 1.47878 4.39382 -0.000522 -0.000522 0.00027 -P 16.10359 16.10359 16.10359 0.000516 0.000516 0.000516 -P 16.10478 1.46833 1.46833 -0.000492 7.2e-5 7.2e-5 -P 1.46833 16.10478 1.46833 7.2e-5 -0.000492 7.2e-5 -P 1.46833 1.46833 16.10478 7.2e-5 7.2e-5 -0.000492 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21006854 stress="-6.0322 0.09954 0.09954 0.09954 -6.0322 0.09954 0.09954 0.09954 -6.0322" pbc="T T T" -In 11.75303 8.8073 8.8073 0.000523 0.008339 0.008339 -In 8.8073 11.75303 8.8073 0.008339 0.000523 0.008339 -In 8.8073 8.8073 11.75303 0.008339 0.008339 0.000523 -In 8.83648 8.83648 5.57142 -0.016878 -0.016878 -0.007531 -In 8.83648 5.57142 8.83648 -0.016878 -0.007531 -0.016878 -In 5.57142 8.83648 8.83648 -0.007531 -0.016878 -0.016878 -In 11.71034 11.71034 11.71034 -0.005391 -0.005391 -0.005391 -In 11.74573 11.74573 5.87724 -0.00602 -0.00602 -0.002632 -In 11.74573 5.87724 11.74573 -0.00602 -0.002632 -0.00602 -In 5.87724 11.74573 11.74573 -0.002632 -0.00602 -0.00602 -In 11.67448 5.83935 5.83935 8.6e-5 0.00264 0.00264 -In 5.83935 11.67448 5.83935 0.00264 8.6e-5 0.00264 -In 5.83935 5.83935 11.67448 0.00264 0.00264 8.6e-5 -In 5.9316 5.9316 5.9316 0.001169 0.001169 0.001169 -In 14.64718 11.72637 8.79088 -0.003719 -0.004099 -0.001985 -In 14.64718 8.79088 11.72637 -0.003719 -0.001985 -0.004099 -In 11.72637 14.64718 8.79088 -0.004099 -0.003719 -0.001985 -In 11.72637 8.79088 14.64718 -0.004099 -0.001985 -0.003719 -In 8.79088 14.64718 11.72637 -0.001985 -0.003719 -0.004099 -In 8.79088 11.72637 14.64718 -0.001985 -0.004099 -0.003719 -In 14.63727 8.78365 5.85284 0.000595 -0.000596 0.001097 -In 14.63727 5.85284 8.78365 0.000595 0.001097 -0.000596 -In 8.78365 14.63727 5.85284 -0.000596 0.000595 0.001097 -In 5.85284 14.63727 8.78365 0.001097 0.000595 -0.000596 -In 8.78365 5.85284 14.63727 -0.000596 0.001097 0.000595 -In 5.85284 8.78365 14.63727 0.001097 -0.000596 0.000595 -In 11.75146 8.77341 2.87996 -0.00747 0.002911 0.007225 -In 8.77341 11.75146 2.87996 0.002911 -0.00747 0.007225 -In 11.75146 2.87996 8.77341 -0.00747 0.007225 0.002911 -In 8.77341 2.87996 11.75146 0.002911 0.007225 -0.00747 -In 2.87996 11.75146 8.77341 0.007225 -0.00747 0.002911 -In 2.87996 8.77341 11.75146 0.007225 0.002911 -0.00747 -In 8.78585 5.82614 2.87563 -0.000165 0.00523 0.008206 -In 8.78585 2.87563 5.82614 -0.000165 0.008206 0.00523 -In 5.82614 8.78585 2.87563 0.00523 -0.000165 0.008206 -In 5.82614 2.87563 8.78585 0.00523 0.008206 -0.000165 -In 2.87563 8.78585 5.82614 0.008206 -0.000165 0.00523 -In 2.87563 5.82614 8.78585 0.008206 0.00523 -0.000165 -In 14.63935 14.63935 11.71709 -0.001182 -0.001182 -0.00235 -In 14.63935 11.71709 14.63935 -0.001182 -0.00235 -0.001182 -In 11.71709 14.63935 14.63935 -0.00235 -0.001182 -0.001182 -In 17.55241 8.78492 8.78492 -0.00265 -0.001051 -0.001051 -In 14.65062 14.65062 5.85182 0.000212 0.000212 0.005291 -In 14.65062 5.85182 14.65062 0.000212 0.005291 0.000212 -In 8.78492 17.55241 8.78492 -0.001051 -0.00265 -0.001051 -In 8.78492 8.78492 17.55241 -0.001051 -0.001051 -0.00265 -In 5.85182 14.65062 14.65062 0.005291 0.000212 0.000212 -In 14.64483 11.71625 2.92755 -0.000396 -0.001699 0.000281 -In 11.71625 14.64483 2.92755 -0.001699 -0.000396 0.000281 -In 14.64483 2.92755 11.71625 -0.000396 0.000281 -0.001699 -In 11.71625 2.92755 14.64483 -0.001699 0.000281 -0.000396 -In 2.92755 14.64483 11.71625 0.000281 -0.000396 -0.001699 -In 14.62648 5.85277 2.93107 -0.002169 0.001447 0.000842 -In 2.92755 11.71625 14.64483 0.000281 -0.001699 -0.000396 -In 14.62648 2.93107 5.85277 -0.002169 0.000842 0.001447 -In 5.85277 14.62648 2.93107 0.001447 -0.002169 0.000842 -In 2.93107 14.62648 5.85277 0.000842 -0.002169 0.001447 -In 5.85277 2.93107 14.62648 0.001447 0.000842 -0.002169 -In 2.93107 5.85277 14.62648 0.000842 0.001447 -0.002169 -In 11.71032 2.91949 2.91949 -0.001241 0.001757 0.001757 -In 2.91949 11.71032 2.91949 0.001757 -0.001241 0.001757 -In 2.91949 2.91949 11.71032 0.001757 0.001757 -0.001241 -In 5.84477 2.94906 2.94906 0.006509 -0.00388 -0.00388 -In 2.94906 5.84477 2.94906 -0.00388 0.006509 -0.00388 -In 2.94906 2.94906 5.84477 -0.00388 -0.00388 0.006509 -In 17.55676 11.71563 11.71563 0.000497 -0.00198 -0.00198 -In 11.71563 17.55676 11.71563 -0.00198 0.000497 -0.00198 -In 11.71563 11.71563 17.55676 -0.00198 -0.00198 0.000497 -In 17.55299 11.71389 5.85134 -0.001512 -6.0e-5 -0.000504 -In 17.55299 5.85134 11.71389 -0.001512 -0.000504 -6.0e-5 -In 11.71389 17.55299 5.85134 -6.0e-5 -0.001512 -0.000504 -In 11.71389 5.85134 17.55299 -6.0e-5 -0.000504 -0.001512 -In 5.85134 17.55299 11.71389 -0.000504 -0.001512 -6.0e-5 -In 17.54903 5.8516 5.8516 -0.001433 0.001899 0.001899 -In 5.85134 11.71389 17.55299 -0.000504 -6.0e-5 -0.001512 -In 5.8516 17.54903 5.8516 0.001899 -0.001433 0.001899 -In 5.8516 5.8516 17.54903 0.001899 0.001899 -0.001433 -In 17.55386 14.6501 8.78142 -0.001304 -0.002678 -0.002315 -In 14.6501 17.55386 8.78142 -0.002678 -0.001304 -0.002315 -In 17.55386 8.78142 14.6501 -0.001304 -0.002315 -0.002678 -In 14.6501 8.78142 17.55386 -0.002678 -0.002315 -0.001304 -In 8.78142 17.55386 14.6501 -0.002315 -0.001304 -0.002678 -In 8.78142 14.6501 17.55386 -0.002315 -0.002678 -0.001304 -In 17.55221 8.78163 2.91541 -0.000459 0.002227 0.001643 -In 17.55221 2.91541 8.78163 -0.000459 0.001643 0.002227 -In 8.78163 17.55221 2.91541 0.002227 -0.000459 0.001643 -In 2.91541 17.55221 8.78163 0.001643 -0.000459 0.002227 -In 8.78163 2.91541 17.55221 0.002227 0.001643 -0.000459 -In 2.91541 8.78163 17.55221 0.001643 0.002227 -0.000459 -In 0.00545 14.64173 14.64173 -0.000485 -0.001124 -0.001124 -In 14.64173 0.00545 14.64173 -0.001124 -0.000485 -0.001124 -In 14.64173 14.64173 0.00545 -0.001124 -0.001124 -0.000485 -In 0.00666 14.64234 2.92979 0.00061 -0.001445 0.00172 -In 14.64234 0.00666 2.92979 -0.001445 0.00061 0.00172 -In 0.00666 2.92979 14.64234 0.00061 0.00172 -0.001445 -In 14.64234 2.92979 0.00666 -0.001445 0.00172 0.00061 -In 2.92979 0.00666 14.64234 0.00172 0.00061 -0.001445 -In 2.92979 14.64234 0.00666 0.00172 -0.001445 0.00061 -In 0.0059 2.9302 2.9302 -0.00194 0.001986 0.001986 -In 2.9302 0.0059 2.9302 0.001986 -0.00194 0.001986 -In 2.9302 2.9302 0.0059 0.001986 0.001986 -0.00194 -In 0.00251 0.00251 11.7157 -0.00066 -0.00066 -0.001083 -In 0.00251 11.7157 0.00251 -0.00066 -0.001083 -0.00066 -In 11.7157 0.00251 0.00251 -0.001083 -0.00066 -0.00066 -In 0.01386 0.01386 5.85329 -0.001269 -0.001269 0.00308 -In 0.01386 5.85329 0.01386 -0.001269 0.00308 -0.001269 -In 5.85329 0.01386 0.01386 0.00308 -0.001269 -0.001269 -In 0.00476 0.00476 0.00476 0.000645 0.000645 0.000645 -P 8.10483 8.10483 8.10483 0.00407 0.00407 0.00407 -P 10.24735 10.24735 10.24735 0.001511 0.001511 0.001511 -P 10.21137 7.37984 7.37984 0.006017 -0.003937 -0.003937 -P 7.37984 10.21137 7.37984 -0.003937 0.006017 -0.003937 -P 7.37984 7.37984 10.21137 -0.003937 -0.003937 0.006017 -P 13.19369 10.25906 7.32169 -0.002398 0.000103 -0.000613 -P 13.19369 7.32169 10.25906 -0.002398 -0.000613 0.000103 -P 10.25906 13.19369 7.32169 0.000103 -0.002398 -0.000613 -P 10.25906 7.32169 13.19369 0.000103 -0.000613 -0.002398 -P 7.32169 13.19369 10.25906 -0.000613 -0.002398 0.000103 -P 7.32169 10.25906 13.19369 -0.000613 0.000103 -0.002398 -P 10.33766 10.33766 4.29666 0.016378 0.016378 -0.0134 -P 10.33766 4.29666 10.33766 0.016378 -0.0134 0.016378 -P 4.29666 10.33766 10.33766 -0.0134 0.016378 0.016378 -P 7.30843 7.30843 4.30903 -0.001155 -0.001155 0.007037 -P 7.30843 4.30903 7.30843 -0.001155 0.007037 -0.001155 -P 4.30903 7.30843 7.30843 0.007037 -0.001155 -0.001155 -P 13.17692 13.17692 10.25453 0.000782 0.000782 0.001113 -P 13.17692 10.25453 13.17692 0.000782 0.001113 0.000782 -P 10.25453 13.17692 13.17692 0.001113 0.000782 0.000782 -P 13.1576 7.31938 4.40229 -0.000425 -0.001935 -0.001655 -P 13.1576 4.40229 7.31938 -0.000425 -0.001655 -0.001935 -P 7.31938 13.1576 4.40229 -0.001935 -0.000425 -0.001655 -P 4.40229 13.1576 7.31938 -0.001655 -0.000425 -0.001935 -P 7.31938 4.40229 13.1576 -0.001935 -0.001655 -0.000425 -P 4.40229 7.31938 13.1576 -0.001655 -0.001935 -0.000425 -P 10.22434 4.3753 4.3753 -0.002355 0.000923 0.000923 -P 4.3753 10.22434 4.3753 0.000923 -0.002355 0.000923 -P 4.3753 4.3753 10.22434 0.000923 0.000923 -0.002355 -P 16.09983 10.25097 10.25097 0.000798 0.001423 0.001423 -P 10.25097 16.09983 10.25097 0.001423 0.000798 0.001423 -P 10.25097 10.25097 16.09983 0.001423 0.001423 0.000798 -P 16.09468 7.31894 7.31894 0.000572 -0.001641 -0.001641 -P 13.18973 13.18973 4.38763 -0.001085 -0.001085 -0.005545 -P 13.18973 4.38763 13.18973 -0.001085 -0.005545 -0.001085 -P 7.31894 16.09468 7.31894 -0.001641 0.000572 -0.001641 -P 7.31894 7.31894 16.09468 -0.001641 -0.001641 0.000572 -P 4.38763 13.18973 13.18973 -0.005545 -0.001085 -0.001085 -P 10.25097 7.31929 1.45044 8.7e-5 -5.9e-5 0.001551 -P 7.31929 10.25097 1.45044 -5.9e-5 8.7e-5 0.001551 -P 10.25097 1.45044 7.31929 8.7e-5 0.001551 -5.9e-5 -P 7.31929 1.45044 10.25097 -5.9e-5 0.001551 8.7e-5 -P 1.45044 10.25097 7.31929 0.001551 8.7e-5 -5.9e-5 -P 1.45044 7.31929 10.25097 0.001551 -5.9e-5 8.7e-5 -P 4.44498 4.44498 4.44498 -0.005281 -0.005281 -0.005281 -P 16.10165 13.18117 7.31777 0.001827 0.002811 -9.2e-5 -P 13.18117 16.10165 7.31777 0.002811 0.001827 -9.2e-5 -P 16.10165 7.31777 13.18117 0.001827 -9.2e-5 0.002811 -P 13.18117 7.31777 16.10165 0.002811 -9.2e-5 0.001827 -P 7.31777 16.10165 13.18117 -9.2e-5 0.001827 0.002811 -P 7.31777 13.18117 16.10165 -9.2e-5 0.002811 0.001827 -P 16.09773 10.24369 4.38843 0.002218 -8.0e-5 -0.002203 -P 16.09773 4.38843 10.24369 0.002218 -0.002203 -8.0e-5 -P 10.24369 16.09773 4.38843 -8.0e-5 0.002218 -0.002203 -P 10.24369 4.38843 16.09773 -8.0e-5 -0.002203 0.002218 -P 4.38843 16.09773 10.24369 -0.002203 0.002218 -8.0e-5 -P 4.38843 10.24369 16.09773 -0.002203 -8.0e-5 0.002218 -P 13.19748 10.25788 1.44436 -0.003227 0.001483 0.003586 -P 10.25788 13.19748 1.44436 0.001483 -0.003227 0.003586 -P 13.19748 1.44436 10.25788 -0.003227 0.003586 0.001483 -P 10.25788 1.44436 13.19748 0.001483 0.003586 -0.003227 -P 1.44436 13.19748 10.25788 0.003586 -0.003227 0.001483 -P 1.44436 10.25788 13.19748 0.003586 0.001483 -0.003227 -P 7.306 4.37327 1.44246 0.000387 0.001795 0.004826 -P 7.306 1.44246 4.37327 0.000387 0.004826 0.001795 -P 4.37327 7.306 1.44246 0.001795 0.000387 0.004826 -P 4.37327 1.44246 7.306 0.001795 0.004826 0.000387 -P 1.44246 7.306 4.37327 0.004826 0.000387 0.001795 -P 1.44246 4.37327 7.306 0.004826 0.001795 0.000387 -P 16.10202 13.1799 13.1799 0.000165 0.000714 0.000714 -P 13.1799 16.10202 13.1799 0.000714 0.000165 0.000714 -P 13.1799 13.1799 16.10202 0.000714 0.000714 0.000165 -P 16.09005 4.38906 4.38906 0.003848 -0.001651 -0.001651 -P 4.38906 16.09005 4.38906 -0.001651 0.003848 -0.001651 -P 4.38906 4.38906 16.09005 -0.001651 -0.001651 0.003848 -P 13.16872 4.39113 1.46376 0.000889 -0.00154 -0.000803 -P 13.16872 1.46376 4.39113 0.000889 -0.000803 -0.00154 -P 4.39113 13.16872 1.46376 -0.00154 0.000889 -0.000803 -P 1.46376 13.16872 4.39113 -0.000803 0.000889 -0.00154 -P 4.39113 1.46376 13.16872 -0.00154 -0.000803 0.000889 -P 1.46376 4.39113 13.16872 -0.000803 -0.00154 0.000889 -P 16.10109 16.10109 10.25422 0.001081 0.001081 -1.0e-6 -P 16.10109 10.25422 16.10109 0.001081 -1.0e-6 0.001081 -P 10.25422 16.10109 16.10109 -1.0e-6 0.001081 0.001081 -P 16.09236 7.31285 1.46432 0.001716 -0.001669 -0.000427 -P 16.09236 1.46432 7.31285 0.001716 -0.000427 -0.001669 -P 7.31285 16.09236 1.46432 -0.001669 0.001716 -0.000427 -P 1.46432 16.09236 7.31285 -0.000427 0.001716 -0.001669 -P 7.31285 1.46432 16.09236 -0.001669 -0.000427 0.001716 -P 1.46432 7.31285 16.09236 -0.000427 -0.001669 0.001716 -P 10.24337 1.45969 1.45969 -0.00129 0.001208 0.001208 -P 1.45969 10.24337 1.45969 0.001208 -0.00129 0.001208 -P 1.45969 1.45969 10.24337 0.001208 0.001208 -0.00129 -P 16.11207 16.11207 4.39121 0.000239 0.000239 -0.000425 -P 16.11207 4.39121 16.11207 0.000239 -0.000425 0.000239 -P 16.10568 13.17957 1.46719 0.000929 0.000792 -0.00093 -P 13.17957 16.10568 1.46719 0.000792 0.000929 -0.00093 -P 4.39121 16.11207 16.11207 -0.000425 0.000239 0.000239 -P 16.10568 1.46719 13.17957 0.000929 -0.00093 0.000792 -P 13.17957 1.46719 16.10568 0.000792 -0.00093 0.000929 -P 1.46719 16.10568 13.17957 -0.00093 0.000929 0.000792 -P 1.46719 13.17957 16.10568 -0.00093 0.000792 0.000929 -P 4.39396 1.47875 1.47875 -0.00127 0.000407 0.000407 -P 1.47875 4.39396 1.47875 0.000407 -0.00127 0.000407 -P 1.47875 1.47875 4.39396 0.000407 0.000407 -0.00127 -P 16.10366 16.10366 16.10366 0.000681 0.000681 0.000681 -P 16.1047 1.46832 1.46832 0.001571 0.000679 0.000679 -P 1.46832 16.1047 1.46832 0.000679 0.001571 0.000679 -P 1.46832 1.46832 16.1047 0.000679 0.000679 0.001571 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21033401 stress="-6.03374 0.11636 0.11636 0.11636 -6.03374 0.11636 0.11636 0.11636 -6.03374" pbc="T T T" -In 11.75308 8.80798 8.80798 0.000464 0.002402 0.002402 -In 8.80798 11.75308 8.80798 0.002402 0.000464 0.002402 -In 8.80798 8.80798 11.75308 0.002402 0.002402 0.000464 -In 8.83511 8.83511 5.57081 0.006188 0.006188 -0.007518 -In 8.83511 5.57081 8.83511 0.006188 -0.007518 0.006188 -In 5.57081 8.83511 8.83511 -0.007518 0.006188 0.006188 -In 11.7099 11.7099 11.7099 0.000188 0.000188 0.000188 -In 11.74525 11.74525 5.87703 0.000777 0.000777 -0.001191 -In 11.74525 5.87703 11.74525 0.000777 -0.001191 0.000777 -In 5.87703 11.74525 11.74525 -0.001191 0.000777 0.000777 -In 11.67448 5.83957 5.83957 0.001159 -2.5e-5 -2.5e-5 -In 5.83957 11.67448 5.83957 -2.5e-5 0.001159 -2.5e-5 -In 5.83957 5.83957 11.67448 -2.5e-5 -2.5e-5 0.001159 -In 5.93169 5.93169 5.93169 -0.003976 -0.003976 -0.003976 -In 14.64687 11.72604 8.79072 -0.001099 -0.000479 -0.001462 -In 14.64687 8.79072 11.72604 -0.001099 -0.001462 -0.000479 -In 11.72604 14.64687 8.79072 -0.000479 -0.001099 -0.001462 -In 11.72604 8.79072 14.64687 -0.000479 -0.001462 -0.001099 -In 8.79072 14.64687 11.72604 -0.001462 -0.001099 -0.000479 -In 8.79072 11.72604 14.64687 -0.001462 -0.000479 -0.001099 -In 14.63732 8.78361 5.85293 0.000204 -0.000576 -0.000911 -In 14.63732 5.85293 8.78361 0.000204 -0.000911 -0.000576 -In 8.78361 14.63732 5.85293 -0.000576 0.000204 -0.000911 -In 5.85293 14.63732 8.78361 -0.000911 0.000204 -0.000576 -In 8.78361 5.85293 14.63732 -0.000576 -0.000911 0.000204 -In 5.85293 8.78361 14.63732 -0.000911 -0.000576 0.000204 -In 11.75086 8.77365 2.88054 -0.001362 0.000198 0.001443 -In 8.77365 11.75086 2.88054 0.000198 -0.001362 0.001443 -In 11.75086 2.88054 8.77365 -0.001362 0.001443 0.000198 -In 8.77365 2.88054 11.75086 0.000198 0.001443 -0.001362 -In 2.88054 11.75086 8.77365 0.001443 -0.001362 0.000198 -In 2.88054 8.77365 11.75086 0.001443 0.000198 -0.001362 -In 8.78583 5.82656 2.8763 8.9e-5 0.002238 0.00335 -In 8.78583 2.8763 5.82656 8.9e-5 0.00335 0.002238 -In 5.82656 8.78583 2.8763 0.002238 8.9e-5 0.00335 -In 5.82656 2.8763 8.78583 0.002238 0.00335 8.9e-5 -In 2.8763 8.78583 5.82656 0.00335 8.9e-5 0.002238 -In 2.8763 5.82656 8.78583 0.00335 0.002238 8.9e-5 -In 14.63925 14.63925 11.7169 0.000536 0.000536 -0.000226 -In 14.63925 11.7169 14.63925 0.000536 -0.000226 0.000536 -In 11.7169 14.63925 14.63925 -0.000226 0.000536 0.000536 -In 17.55219 8.78484 8.78484 -0.000761 -0.00042 -0.00042 -In 14.65064 14.65064 5.85225 -0.000811 -0.000811 -0.000616 -In 14.65064 5.85225 14.65064 -0.000811 -0.000616 -0.000811 -In 8.78484 17.55219 8.78484 -0.00042 -0.000761 -0.00042 -In 8.78484 8.78484 17.55219 -0.00042 -0.00042 -0.000761 -In 5.85225 14.65064 14.65064 -0.000616 -0.000811 -0.000811 -In 14.6448 11.71611 2.92757 0.000363 -0.000259 -0.001578 -In 11.71611 14.6448 2.92757 -0.000259 0.000363 -0.001578 -In 14.6448 2.92757 11.71611 0.000363 -0.001578 -0.000259 -In 11.71611 2.92757 14.6448 -0.000259 -0.001578 0.000363 -In 2.92757 14.6448 11.71611 -0.001578 0.000363 -0.000259 -In 14.6263 5.85289 2.93114 0.000366 -0.000549 -0.000299 -In 2.92757 11.71611 14.6448 -0.001578 -0.000259 0.000363 -In 14.6263 2.93114 5.85289 0.000366 -0.000299 -0.000549 -In 5.85289 14.6263 2.93114 -0.000549 0.000366 -0.000299 -In 2.93114 14.6263 5.85289 -0.000299 0.000366 -0.000549 -In 5.85289 2.93114 14.6263 -0.000549 -0.000299 0.000366 -In 2.93114 5.85289 14.6263 -0.000299 -0.000549 0.000366 -In 11.71022 2.91964 2.91964 -0.000703 0.000796 0.000796 -In 2.91964 11.71022 2.91964 0.000796 -0.000703 0.000796 -In 2.91964 2.91964 11.71022 0.000796 0.000796 -0.000703 -In 5.8453 2.94874 2.94874 0.001551 -0.002221 -0.002221 -In 2.94874 5.8453 2.94874 -0.002221 0.001551 -0.002221 -In 2.94874 2.94874 5.8453 -0.002221 -0.002221 0.001551 -In 17.5568 11.71547 11.71547 0.001305 0.000676 0.000676 -In 11.71547 17.5568 11.71547 0.000676 0.001305 0.000676 -In 11.71547 11.71547 17.5568 0.000676 0.000676 0.001305 -In 17.55286 11.71389 5.8513 0.000136 0.00081 -0.000706 -In 17.55286 5.8513 11.71389 0.000136 -0.000706 0.00081 -In 11.71389 17.55286 5.8513 0.00081 0.000136 -0.000706 -In 11.71389 5.8513 17.55286 0.00081 -0.000706 0.000136 -In 5.8513 17.55286 11.71389 -0.000706 0.000136 0.00081 -In 17.54891 5.85175 5.85175 0.002089 -0.000435 -0.000435 -In 5.8513 11.71389 17.55286 -0.000706 0.00081 0.000136 -In 5.85175 17.54891 5.85175 -0.000435 0.002089 -0.000435 -In 5.85175 5.85175 17.54891 -0.000435 -0.000435 0.002089 -In 17.55375 14.64988 8.78124 0.002457 -0.001162 0.001448 -In 14.64988 17.55375 8.78124 -0.001162 0.002457 0.001448 -In 17.55375 8.78124 14.64988 0.002457 0.001448 -0.001162 -In 14.64988 8.78124 17.55375 -0.001162 0.001448 0.002457 -In 8.78124 17.55375 14.64988 0.001448 0.002457 -0.001162 -In 8.78124 14.64988 17.55375 0.001448 -0.001162 0.002457 -In 17.55217 8.78181 2.91554 0.001731 -0.000998 0.000743 -In 17.55217 2.91554 8.78181 0.001731 0.000743 -0.000998 -In 8.78181 17.55217 2.91554 -0.000998 0.001731 0.000743 -In 2.91554 17.55217 8.78181 0.000743 0.001731 -0.000998 -In 8.78181 2.91554 17.55217 -0.000998 0.000743 0.001731 -In 2.91554 8.78181 17.55217 0.000743 -0.000998 0.001731 -In 0.00541 14.64164 14.64164 -0.000229 -0.000145 -0.000145 -In 14.64164 0.00541 14.64164 -0.000145 -0.000229 -0.000145 -In 14.64164 14.64164 0.00541 -0.000145 -0.000145 -0.000229 -In 0.00671 14.64222 2.92993 9.8e-5 0.00045 -0.000359 -In 14.64222 0.00671 2.92993 0.00045 9.8e-5 -0.000359 -In 0.00671 2.92993 14.64222 9.8e-5 -0.000359 0.00045 -In 14.64222 2.92993 0.00671 0.00045 -0.000359 9.8e-5 -In 2.92993 0.00671 14.64222 -0.000359 9.8e-5 0.00045 -In 2.92993 14.64222 0.00671 -0.000359 0.00045 9.8e-5 -In 0.00574 2.93037 2.93037 0.000769 3.5e-5 3.5e-5 -In 2.93037 0.00574 2.93037 3.5e-5 0.000769 3.5e-5 -In 2.93037 2.93037 0.00574 3.5e-5 3.5e-5 0.000769 -In 0.00246 0.00246 11.71561 0.000406 0.000406 -0.000603 -In 0.00246 11.71561 0.00246 0.000406 -0.000603 0.000406 -In 11.71561 0.00246 0.00246 -0.000603 0.000406 0.000406 -In 0.01376 0.01376 5.85354 0.000116 0.000116 -0.000732 -In 0.01376 5.85354 0.01376 0.000116 -0.000732 0.000116 -In 5.85354 0.01376 0.01376 -0.000732 0.000116 0.000116 -In 0.00481 0.00481 0.00481 0.000554 0.000554 0.000554 -P 8.10516 8.10516 8.10516 0.004862 0.004862 0.004862 -P 10.24748 10.24748 10.24748 -6.3e-5 -6.3e-5 -6.3e-5 -P 10.21186 7.37952 7.37952 0.003947 0.000935 0.000935 -P 7.37952 10.21186 7.37952 0.000935 0.003947 0.000935 -P 7.37952 7.37952 10.21186 0.000935 0.000935 0.003947 -P 13.19349 10.25907 7.32164 -0.002544 -0.00091 -0.001625 -P 13.19349 7.32164 10.25907 -0.002544 -0.001625 -0.00091 -P 10.25907 13.19349 7.32164 -0.00091 -0.002544 -0.001625 -P 10.25907 7.32164 13.19349 -0.00091 -0.001625 -0.002544 -P 7.32164 13.19349 10.25907 -0.001625 -0.002544 -0.00091 -P 7.32164 10.25907 13.19349 -0.001625 -0.00091 -0.002544 -P 10.33899 10.33899 4.29557 -0.006607 -0.006607 0.005279 -P 10.33899 4.29557 10.33899 -0.006607 0.005279 -0.006607 -P 4.29557 10.33899 10.33899 0.005279 -0.006607 -0.006607 -P 7.30834 7.30834 4.3096 -0.007183 -0.007183 -0.000593 -P 7.30834 4.3096 7.30834 -0.007183 -0.000593 -0.007183 -P 4.3096 7.30834 7.30834 -0.000593 -0.007183 -0.007183 -P 13.17699 13.17699 10.25462 -0.001958 -0.001958 -0.001054 -P 13.17699 10.25462 13.17699 -0.001958 -0.001054 -0.001958 -P 10.25462 13.17699 13.17699 -0.001054 -0.001958 -0.001958 -P 13.15756 7.31922 4.40215 -0.001146 0.000922 0.000398 -P 13.15756 4.40215 7.31922 -0.001146 0.000398 0.000922 -P 7.31922 13.15756 4.40215 0.000922 -0.001146 0.000398 -P 4.40215 13.15756 7.31922 0.000398 -0.001146 0.000922 -P 7.31922 4.40215 13.15756 0.000922 0.000398 -0.001146 -P 4.40215 7.31922 13.15756 0.000398 0.000922 -0.001146 -P 10.22415 4.37537 4.37537 0.000334 0.002815 0.002815 -P 4.37537 10.22415 4.37537 0.002815 0.000334 0.002815 -P 4.37537 4.37537 10.22415 0.002815 0.002815 0.000334 -P 16.0999 10.25109 10.25109 -0.001391 -0.000935 -0.000935 -P 10.25109 16.0999 10.25109 -0.000935 -0.001391 -0.000935 -P 10.25109 10.25109 16.0999 -0.000935 -0.000935 -0.001391 -P 16.09473 7.31881 7.31881 -0.000882 -1.7e-5 -1.7e-5 -P 13.18964 13.18964 4.38718 -0.000248 -0.000248 0.002181 -P 13.18964 4.38718 13.18964 -0.000248 0.002181 -0.000248 -P 7.31881 16.09473 7.31881 -1.7e-5 -0.000882 -1.7e-5 -P 7.31881 7.31881 16.09473 -1.7e-5 -1.7e-5 -0.000882 -P 4.38718 13.18964 13.18964 0.002181 -0.000248 -0.000248 -P 10.25098 7.31928 1.45057 -0.000943 0.000582 0.001408 -P 7.31928 10.25098 1.45057 0.000582 -0.000943 0.001408 -P 10.25098 1.45057 7.31928 -0.000943 0.001408 0.000582 -P 7.31928 1.45057 10.25098 0.000582 0.001408 -0.000943 -P 1.45057 10.25098 7.31928 0.001408 -0.000943 0.000582 -P 1.45057 7.31928 10.25098 0.001408 0.000582 -0.000943 -P 4.44455 4.44455 4.44455 -0.002075 -0.002075 -0.002075 -P 16.1018 13.18139 7.31777 -0.000989 -0.002496 0.000801 -P 13.18139 16.1018 7.31777 -0.002496 -0.000989 0.000801 -P 16.1018 7.31777 13.18139 -0.000989 0.000801 -0.002496 -P 13.18139 7.31777 16.1018 -0.002496 0.000801 -0.000989 -P 7.31777 16.1018 13.18139 0.000801 -0.000989 -0.002496 -P 7.31777 13.18139 16.1018 0.000801 -0.002496 -0.000989 -P 16.09791 10.24368 4.38825 -0.000628 -0.000159 0.001008 -P 16.09791 4.38825 10.24368 -0.000628 0.001008 -0.000159 -P 10.24368 16.09791 4.38825 -0.000159 -0.000628 0.001008 -P 10.24368 4.38825 16.09791 -0.000159 0.001008 -0.000628 -P 4.38825 16.09791 10.24368 0.001008 -0.000628 -0.000159 -P 4.38825 10.24368 16.09791 0.001008 -0.000159 -0.000628 -P 13.19722 10.258 1.44465 -0.001678 -0.002936 0.001343 -P 10.258 13.19722 1.44465 -0.002936 -0.001678 0.001343 -P 13.19722 1.44465 10.258 -0.001678 0.001343 -0.002936 -P 10.258 1.44465 13.19722 -0.002936 0.001343 -0.001678 -P 1.44465 13.19722 10.258 0.001343 -0.001678 -0.002936 -P 1.44465 10.258 13.19722 0.001343 -0.002936 -0.001678 -P 7.30603 4.37342 1.44285 0.003337 0.004053 0.001823 -P 7.30603 1.44285 4.37342 0.003337 0.001823 0.004053 -P 4.37342 7.30603 1.44285 0.004053 0.003337 0.001823 -P 4.37342 1.44285 7.30603 0.004053 0.001823 0.003337 -P 1.44285 7.30603 4.37342 0.001823 0.003337 0.004053 -P 1.44285 4.37342 7.30603 0.001823 0.004053 0.003337 -P 16.10203 13.17996 13.17996 -0.000522 -0.001333 -0.001333 -P 13.17996 16.10203 13.17996 -0.001333 -0.000522 -0.001333 -P 13.17996 13.17996 16.10203 -0.001333 -0.001333 -0.000522 -P 16.09037 4.38893 4.38893 -0.000962 0.001399 0.001399 -P 4.38893 16.09037 4.38893 0.001399 -0.000962 0.001399 -P 4.38893 4.38893 16.09037 0.001399 0.001399 -0.000962 -P 13.1688 4.391 1.46369 -0.001075 0.000487 0.000792 -P 13.1688 1.46369 4.391 -0.001075 0.000792 0.000487 -P 4.391 13.1688 1.46369 0.000487 -0.001075 0.000792 -P 1.46369 13.1688 4.391 0.000792 -0.001075 0.000487 -P 4.391 1.46369 13.1688 0.000487 0.000792 -0.001075 -P 1.46369 4.391 13.1688 0.000792 0.000487 -0.001075 -P 16.10118 16.10118 10.25422 -0.000405 -0.000405 -0.001885 -P 16.10118 10.25422 16.10118 -0.000405 -0.001885 -0.000405 -P 10.25422 16.10118 16.10118 -0.001885 -0.000405 -0.000405 -P 16.0925 7.31271 1.46429 -0.000169 0.000816 0.001185 -P 16.0925 1.46429 7.31271 -0.000169 0.001185 0.000816 -P 7.31271 16.0925 1.46429 0.000816 -0.000169 0.001185 -P 1.46429 16.0925 7.31271 0.001185 -0.000169 0.000816 -P 7.31271 1.46429 16.0925 0.000816 0.001185 -0.000169 -P 1.46429 7.31271 16.0925 0.001185 0.000816 -0.000169 -P 10.24327 1.45979 1.45979 0.000172 0.00068 0.00068 -P 1.45979 10.24327 1.45979 0.00068 0.000172 0.00068 -P 1.45979 1.45979 10.24327 0.00068 0.00068 0.000172 -P 16.11209 16.11209 4.39117 -0.00072 -0.00072 0.001153 -P 16.11209 4.39117 16.11209 -0.00072 0.001153 -0.00072 -P 16.10575 13.17964 1.46712 0.000116 -0.000562 0.000224 -P 13.17964 16.10575 1.46712 -0.000562 0.000116 0.000224 -P 4.39117 16.11209 16.11209 0.001153 -0.00072 -0.00072 -P 16.10575 1.46712 13.17964 0.000116 0.000224 -0.000562 -P 13.17964 1.46712 16.10575 -0.000562 0.000224 0.000116 -P 1.46712 16.10575 13.17964 0.000224 0.000116 -0.000562 -P 1.46712 13.17964 16.10575 0.000224 -0.000562 0.000116 -P 4.39386 1.47878 1.47878 0.000685 -0.001101 -0.001101 -P 1.47878 4.39386 1.47878 -0.001101 0.000685 -0.001101 -P 1.47878 1.47878 4.39386 -0.001101 -0.001101 0.000685 -P 16.10372 16.10372 16.10372 0.000151 0.000151 0.000151 -P 16.10482 1.46838 1.46838 -0.000373 0.000804 0.000804 -P 1.46838 16.10482 1.46838 0.000804 -0.000373 0.000804 -P 1.46838 1.46838 16.10482 0.000804 0.000804 -0.000373 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21034126 stress="-6.03429 0.11555 0.11555 0.11555 -6.03429 0.11555 0.11555 0.11555 -6.03429" pbc="T T T" -In 11.75307 8.80792 8.80792 0.00048 0.002903 0.002903 -In 8.80792 11.75307 8.80792 0.002903 0.00048 0.002903 -In 8.80792 8.80792 11.75307 0.002903 0.002903 0.00048 -In 8.83522 8.83522 5.57086 0.004467 0.004467 -0.00766 -In 8.83522 5.57086 8.83522 0.004467 -0.00766 0.004467 -In 5.57086 8.83522 8.83522 -0.00766 0.004467 0.004467 -In 11.70994 11.70994 11.70994 -0.000431 -0.000431 -0.000431 -In 11.74529 11.74529 5.87705 0.000312 0.000312 -0.001347 -In 11.74529 5.87705 11.74529 0.000312 -0.001347 0.000312 -In 5.87705 11.74529 11.74529 -0.001347 0.000312 0.000312 -In 11.67448 5.83955 5.83955 0.001089 0.000118 0.000118 -In 5.83955 11.67448 5.83955 0.000118 0.001089 0.000118 -In 5.83955 5.83955 11.67448 0.000118 0.000118 0.001089 -In 5.93168 5.93168 5.93168 -0.003836 -0.003836 -0.003836 -In 14.6469 11.72606 8.79073 -0.001331 -0.000787 -0.001523 -In 14.6469 8.79073 11.72606 -0.001331 -0.001523 -0.000787 -In 11.72606 14.6469 8.79073 -0.000787 -0.001331 -0.001523 -In 11.72606 8.79073 14.6469 -0.000787 -0.001523 -0.001331 -In 8.79073 14.6469 11.72606 -0.001523 -0.001331 -0.000787 -In 8.79073 11.72606 14.6469 -0.001523 -0.000787 -0.001331 -In 14.63731 8.78361 5.85292 0.000186 -0.000497 -0.000877 -In 14.63731 5.85292 8.78361 0.000186 -0.000877 -0.000497 -In 8.78361 14.63731 5.85292 -0.000497 0.000186 -0.000877 -In 5.85292 14.63731 8.78361 -0.000877 0.000186 -0.000497 -In 8.78361 5.85292 14.63731 -0.000497 -0.000877 0.000186 -In 5.85292 8.78361 14.63731 -0.000877 -0.000497 0.000186 -In 11.75091 8.77363 2.8805 -0.001826 0.000357 0.001884 -In 8.77363 11.75091 2.8805 0.000357 -0.001826 0.001884 -In 11.75091 2.8805 8.77363 -0.001826 0.001884 0.000357 -In 8.77363 2.8805 11.75091 0.000357 0.001884 -0.001826 -In 2.8805 11.75091 8.77363 0.001884 -0.001826 0.000357 -In 2.8805 8.77363 11.75091 0.001884 0.000357 -0.001826 -In 8.78583 5.82653 2.87625 2.2e-5 0.002589 0.003849 -In 8.78583 2.87625 5.82653 2.2e-5 0.003849 0.002589 -In 5.82653 8.78583 2.87625 0.002589 2.2e-5 0.003849 -In 5.82653 2.87625 8.78583 0.002589 0.003849 2.2e-5 -In 2.87625 8.78583 5.82653 0.003849 2.2e-5 0.002589 -In 2.87625 5.82653 8.78583 0.003849 0.002589 2.2e-5 -In 14.63926 14.63926 11.71691 0.000451 0.000451 -0.000339 -In 14.63926 11.71691 14.63926 0.000451 -0.000339 0.000451 -In 11.71691 14.63926 14.63926 -0.000339 0.000451 0.000451 -In 17.55221 8.78484 8.78484 -0.000841 -0.000451 -0.000451 -In 14.65064 14.65064 5.85222 -0.000716 -0.000716 -0.000224 -In 14.65064 5.85222 14.65064 -0.000716 -0.000224 -0.000716 -In 8.78484 17.55221 8.78484 -0.000451 -0.000841 -0.000451 -In 8.78484 8.78484 17.55221 -0.000451 -0.000451 -0.000841 -In 5.85222 14.65064 14.65064 -0.000224 -0.000716 -0.000716 -In 14.6448 11.71612 2.92757 0.000359 -0.000318 -0.001452 -In 11.71612 14.6448 2.92757 -0.000318 0.000359 -0.001452 -In 14.6448 2.92757 11.71612 0.000359 -0.001452 -0.000318 -In 11.71612 2.92757 14.6448 -0.000318 -0.001452 0.000359 -In 2.92757 14.6448 11.71612 -0.001452 0.000359 -0.000318 -In 14.62632 5.85288 2.93113 0.000191 -0.00043 -0.000242 -In 2.92757 11.71612 14.6448 -0.001452 -0.000318 0.000359 -In 14.62632 2.93113 5.85288 0.000191 -0.000242 -0.00043 -In 5.85288 14.62632 2.93113 -0.00043 0.000191 -0.000242 -In 2.93113 14.62632 5.85288 -0.000242 0.000191 -0.00043 -In 5.85288 2.93113 14.62632 -0.00043 -0.000242 0.000191 -In 2.93113 5.85288 14.62632 -0.000242 -0.00043 0.000191 -In 11.71023 2.91962 2.91962 -0.000768 0.000909 0.000909 -In 2.91962 11.71023 2.91962 0.000909 -0.000768 0.000909 -In 2.91962 2.91962 11.71023 0.000909 0.000909 -0.000768 -In 5.84526 2.94877 2.94877 0.002041 -0.002455 -0.002455 -In 2.94877 5.84526 2.94877 -0.002455 0.002041 -0.002455 -In 2.94877 2.94877 5.84526 -0.002455 -0.002455 0.002041 -In 17.5568 11.71548 11.71548 0.001265 0.000449 0.000449 -In 11.71548 17.5568 11.71548 0.000449 0.001265 0.000449 -In 11.71548 11.71548 17.5568 0.000449 0.000449 0.001265 -In 17.55287 11.71389 5.8513 1.3e-5 0.000764 -0.000706 -In 17.55287 5.8513 11.71389 1.3e-5 -0.000706 0.000764 -In 11.71389 17.55287 5.8513 0.000764 1.3e-5 -0.000706 -In 11.71389 5.8513 17.55287 0.000764 -0.000706 1.3e-5 -In 5.8513 17.55287 11.71389 -0.000706 1.3e-5 0.000764 -In 17.54892 5.85174 5.85174 0.001803 -0.000259 -0.000259 -In 5.8513 11.71389 17.55287 -0.000706 0.000764 1.3e-5 -In 5.85174 17.54892 5.85174 -0.000259 0.001803 -0.000259 -In 5.85174 5.85174 17.54892 -0.000259 -0.000259 0.001803 -In 17.55376 14.6499 8.78125 0.002129 -0.001288 0.001082 -In 14.6499 17.55376 8.78125 -0.001288 0.002129 0.001082 -In 17.55376 8.78125 14.6499 0.002129 0.001082 -0.001288 -In 14.6499 8.78125 17.55376 -0.001288 0.001082 0.002129 -In 8.78125 17.55376 14.6499 0.001082 0.002129 -0.001288 -In 8.78125 14.6499 17.55376 0.001082 -0.001288 0.002129 -In 17.55218 8.78179 2.91553 0.001568 -0.000728 0.000789 -In 17.55218 2.91553 8.78179 0.001568 0.000789 -0.000728 -In 8.78179 17.55218 2.91553 -0.000728 0.001568 0.000789 -In 2.91553 17.55218 8.78179 0.000789 0.001568 -0.000728 -In 8.78179 2.91553 17.55218 -0.000728 0.000789 0.001568 -In 2.91553 8.78179 17.55218 0.000789 -0.000728 0.001568 -In 0.00541 14.64165 14.64165 -0.000196 -0.000124 -0.000124 -In 14.64165 0.00541 14.64165 -0.000124 -0.000196 -0.000124 -In 14.64165 14.64165 0.00541 -0.000124 -0.000124 -0.000196 -In 0.00671 14.64223 2.92992 0.000124 0.000366 -0.000245 -In 14.64223 0.00671 2.92992 0.000366 0.000124 -0.000245 -In 0.00671 2.92992 14.64223 0.000124 -0.000245 0.000366 -In 14.64223 2.92992 0.00671 0.000366 -0.000245 0.000124 -In 2.92992 0.00671 14.64223 -0.000245 0.000124 0.000366 -In 2.92992 14.64223 0.00671 -0.000245 0.000366 0.000124 -In 0.00576 2.93035 2.93035 0.000587 0.000131 0.000131 -In 2.93035 0.00576 2.93035 0.000131 0.000587 0.000131 -In 2.93035 2.93035 0.00576 0.000131 0.000131 0.000587 -In 0.00246 0.00246 11.71562 0.000364 0.000364 -0.00059 -In 0.00246 11.71562 0.00246 0.000364 -0.00059 0.000364 -In 11.71562 0.00246 0.00246 -0.00059 0.000364 0.000364 -In 0.01377 0.01377 5.85352 3.0e-6 3.0e-6 -0.000472 -In 0.01377 5.85352 0.01377 3.0e-6 -0.000472 3.0e-6 -In 5.85352 0.01377 0.01377 -0.000472 3.0e-6 3.0e-6 -In 0.0048 0.0048 0.0048 0.00057 0.00057 0.00057 -P 8.10513 8.10513 8.10513 0.004828 0.004828 0.004828 -P 10.24747 10.24747 10.24747 5.5e-5 5.5e-5 5.5e-5 -P 10.21181 7.37955 7.37955 0.004123 0.000537 0.000537 -P 7.37955 10.21181 7.37955 0.000537 0.004123 0.000537 -P 7.37955 7.37955 10.21181 0.000537 0.000537 0.004123 -P 13.19351 10.25907 7.32164 -0.002532 -0.000842 -0.001584 -P 13.19351 7.32164 10.25907 -0.002532 -0.001584 -0.000842 -P 10.25907 13.19351 7.32164 -0.000842 -0.002532 -0.001584 -P 10.25907 7.32164 13.19351 -0.000842 -0.001584 -0.002532 -P 7.32164 13.19351 10.25907 -0.001584 -0.002532 -0.000842 -P 7.32164 10.25907 13.19351 -0.001584 -0.000842 -0.002532 -P 10.33888 10.33888 4.29566 -0.004757 -0.004757 0.003795 -P 10.33888 4.29566 10.33888 -0.004757 0.003795 -0.004757 -P 4.29566 10.33888 10.33888 0.003795 -0.004757 -0.004757 -P 7.30834 7.30834 4.30955 -0.006738 -0.006738 -3.6e-5 -P 7.30834 4.30955 7.30834 -0.006738 -3.6e-5 -0.006738 -P 4.30955 7.30834 7.30834 -3.6e-5 -0.006738 -0.006738 -P 13.17698 13.17698 10.25462 -0.001723 -0.001723 -0.000857 -P 13.17698 10.25462 13.17698 -0.001723 -0.000857 -0.001723 -P 10.25462 13.17698 13.17698 -0.000857 -0.001723 -0.001723 -P 13.15756 7.31923 4.40216 -0.001076 0.000708 0.000227 -P 13.15756 4.40216 7.31923 -0.001076 0.000227 0.000708 -P 7.31923 13.15756 4.40216 0.000708 -0.001076 0.000227 -P 4.40216 13.15756 7.31923 0.000227 -0.001076 0.000708 -P 7.31923 4.40216 13.15756 0.000708 0.000227 -0.001076 -P 4.40216 7.31923 13.15756 0.000227 0.000708 -0.001076 -P 10.22417 4.37537 4.37537 0.000133 0.002664 0.002664 -P 4.37537 10.22417 4.37537 0.002664 0.000133 0.002664 -P 4.37537 4.37537 10.22417 0.002664 0.002664 0.000133 -P 16.09989 10.25108 10.25108 -0.001211 -0.000728 -0.000728 -P 10.25108 16.09989 10.25108 -0.000728 -0.001211 -0.000728 -P 10.25108 10.25108 16.09989 -0.000728 -0.000728 -0.001211 -P 16.09472 7.31882 7.31882 -0.000776 -0.000136 -0.000136 -P 13.18965 13.18965 4.38722 -0.00031 -0.00031 0.001563 -P 13.18965 4.38722 13.18965 -0.00031 0.001563 -0.00031 -P 7.31882 16.09472 7.31882 -0.000136 -0.000776 -0.000136 -P 7.31882 7.31882 16.09472 -0.000136 -0.000136 -0.000776 -P 4.38722 13.18965 13.18965 0.001563 -0.00031 -0.00031 -P 10.25098 7.31928 1.45056 -0.000837 0.000521 0.001405 -P 7.31928 10.25098 1.45056 0.000521 -0.000837 0.001405 -P 10.25098 1.45056 7.31928 -0.000837 0.001405 0.000521 -P 7.31928 1.45056 10.25098 0.000521 0.001405 -0.000837 -P 1.45056 10.25098 7.31928 0.001405 -0.000837 0.000521 -P 1.45056 7.31928 10.25098 0.001405 0.000521 -0.000837 -P 4.44459 4.44459 4.44459 -0.002362 -0.002362 -0.002362 -P 16.10179 13.18137 7.31777 -0.00076 -0.002068 0.000732 -P 13.18137 16.10179 7.31777 -0.002068 -0.00076 0.000732 -P 16.10179 7.31777 13.18137 -0.00076 0.000732 -0.002068 -P 13.18137 7.31777 16.10179 -0.002068 0.000732 -0.00076 -P 7.31777 16.10179 13.18137 0.000732 -0.00076 -0.002068 -P 7.31777 13.18137 16.10179 0.000732 -0.002068 -0.00076 -P 16.0979 10.24368 4.38826 -0.000404 -0.00014 0.000746 -P 16.0979 4.38826 10.24368 -0.000404 0.000746 -0.00014 -P 10.24368 16.0979 4.38826 -0.00014 -0.000404 0.000746 -P 10.24368 4.38826 16.0979 -0.00014 0.000746 -0.000404 -P 4.38826 16.0979 10.24368 0.000746 -0.000404 -0.00014 -P 4.38826 10.24368 16.0979 0.000746 -0.00014 -0.000404 -P 13.19724 10.25799 1.44462 -0.001802 -0.002591 0.001525 -P 10.25799 13.19724 1.44462 -0.002591 -0.001802 0.001525 -P 13.19724 1.44462 10.25799 -0.001802 0.001525 -0.002591 -P 10.25799 1.44462 13.19724 -0.002591 0.001525 -0.001802 -P 1.44462 13.19724 10.25799 0.001525 -0.001802 -0.002591 -P 1.44462 10.25799 13.19724 0.001525 -0.002591 -0.001802 -P 7.30603 4.37341 1.44282 0.003116 0.003875 0.002047 -P 7.30603 1.44282 4.37341 0.003116 0.002047 0.003875 -P 4.37341 7.30603 1.44282 0.003875 0.003116 0.002047 -P 4.37341 1.44282 7.30603 0.003875 0.002047 0.003116 -P 1.44282 7.30603 4.37341 0.002047 0.003116 0.003875 -P 1.44282 4.37341 7.30603 0.002047 0.003875 0.003116 -P 16.10203 13.17995 13.17995 -0.000459 -0.001156 -0.001156 -P 13.17995 16.10203 13.17995 -0.001156 -0.000459 -0.001156 -P 13.17995 13.17995 16.10203 -0.001156 -0.001156 -0.000459 -P 16.09034 4.38894 4.38894 -0.000577 0.001145 0.001145 -P 4.38894 16.09034 4.38894 0.001145 -0.000577 0.001145 -P 4.38894 4.38894 16.09034 0.001145 0.001145 -0.000577 -P 13.16879 4.39101 1.4637 -0.000909 0.000321 0.000661 -P 13.16879 1.4637 4.39101 -0.000909 0.000661 0.000321 -P 4.39101 13.16879 1.4637 0.000321 -0.000909 0.000661 -P 1.4637 13.16879 4.39101 0.000661 -0.000909 0.000321 -P 4.39101 1.4637 13.16879 0.000321 0.000661 -0.000909 -P 1.4637 4.39101 13.16879 0.000661 0.000321 -0.000909 -P 16.10117 16.10117 10.25422 -0.000282 -0.000282 -0.00173 -P 16.10117 10.25422 16.10117 -0.000282 -0.00173 -0.000282 -P 10.25422 16.10117 16.10117 -0.00173 -0.000282 -0.000282 -P 16.09249 7.31272 1.46429 -1.0e-5 0.000622 0.001057 -P 16.09249 1.46429 7.31272 -1.0e-5 0.001057 0.000622 -P 7.31272 16.09249 1.46429 0.000622 -1.0e-5 0.001057 -P 1.46429 16.09249 7.31272 0.001057 -1.0e-5 0.000622 -P 7.31272 1.46429 16.09249 0.000622 0.001057 -1.0e-5 -P 1.46429 7.31272 16.09249 0.001057 0.000622 -1.0e-5 -P 10.24328 1.45978 1.45978 7.9e-5 0.00071 0.00071 -P 1.45978 10.24328 1.45978 0.00071 7.9e-5 0.00071 -P 1.45978 1.45978 10.24328 0.00071 0.00071 7.9e-5 -P 16.11209 16.11209 4.39117 -0.000638 -0.000638 0.001 -P 16.11209 4.39117 16.11209 -0.000638 0.001 -0.000638 -P 16.10574 13.17963 1.46712 0.00018 -0.000427 0.000135 -P 13.17963 16.10574 1.46712 -0.000427 0.00018 0.000135 -P 4.39117 16.11209 16.11209 0.001 -0.000638 -0.000638 -P 16.10574 1.46712 13.17963 0.00018 0.000135 -0.000427 -P 13.17963 1.46712 16.10574 -0.000427 0.000135 0.00018 -P 1.46712 16.10574 13.17963 0.000135 0.00018 -0.000427 -P 1.46712 13.17963 16.10574 0.000135 -0.000427 0.00018 -P 4.39387 1.47878 1.47878 0.000489 -0.000996 -0.000996 -P 1.47878 4.39387 1.47878 -0.000996 0.000489 -0.000996 -P 1.47878 1.47878 4.39387 -0.000996 -0.000996 0.000489 -P 16.10371 16.10371 16.10371 0.000216 0.000216 0.000216 -P 16.10481 1.46837 1.46837 -0.000207 0.00079 0.00079 -P 1.46837 16.10481 1.46837 0.00079 -0.000207 0.00079 -P 1.46837 1.46837 16.10481 0.00079 0.00079 -0.000207 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21045291 stress="-6.03587 0.11312 0.11312 0.11312 -6.03587 0.11312 0.11312 0.11312 -6.03587" pbc="T T T" -In 11.75312 8.8083 8.8083 0.000165 -0.000531 -0.000531 -In 8.8083 11.75312 8.8083 -0.000531 0.000165 -0.000531 -In 8.8083 8.8083 11.75312 -0.000531 -0.000531 0.000165 -In 8.83529 8.83529 5.57012 -9.3e-5 -9.3e-5 0.000715 -In 8.83529 5.57012 8.83529 -9.3e-5 0.000715 -9.3e-5 -In 5.57012 8.83529 8.83529 0.000715 -9.3e-5 -9.3e-5 -In 11.70981 11.70981 11.70981 0.001202 0.001202 0.001202 -In 11.74521 11.74521 5.87689 0.001177 0.001177 -0.000468 -In 11.74521 5.87689 11.74521 0.001177 -0.000468 0.001177 -In 5.87689 11.74521 11.74521 -0.000468 0.001177 0.001177 -In 11.67457 5.8396 5.8396 0.001495 0.000219 0.000219 -In 5.8396 11.67457 5.8396 0.000219 0.001495 0.000219 -In 5.8396 5.8396 11.67457 0.000219 0.000219 0.001495 -In 5.9314 5.9314 5.9314 -0.005746 -0.005746 -0.005746 -In 14.64673 11.72593 8.79057 -0.001016 -0.000539 -0.000928 -In 14.64673 8.79057 11.72593 -0.001016 -0.000928 -0.000539 -In 11.72593 14.64673 8.79057 -0.000539 -0.001016 -0.000928 -In 11.72593 8.79057 14.64673 -0.000539 -0.000928 -0.001016 -In 8.79057 14.64673 11.72593 -0.000928 -0.001016 -0.000539 -In 8.79057 11.72593 14.64673 -0.000928 -0.000539 -0.001016 -In 14.63734 8.78356 5.85287 -0.000475 -0.000324 -0.000642 -In 14.63734 5.85287 8.78356 -0.000475 -0.000642 -0.000324 -In 8.78356 14.63734 5.85287 -0.000324 -0.000475 -0.000642 -In 5.85287 14.63734 8.78356 -0.000642 -0.000475 -0.000324 -In 8.78356 5.85287 14.63734 -0.000324 -0.000642 -0.000475 -In 5.85287 8.78356 14.63734 -0.000642 -0.000324 -0.000475 -In 11.75063 8.77371 2.88077 -0.000396 -0.001433 -5.0e-6 -In 8.77371 11.75063 2.88077 -0.001433 -0.000396 -5.0e-6 -In 11.75063 2.88077 8.77371 -0.000396 -5.0e-6 -0.001433 -In 8.77371 2.88077 11.75063 -0.001433 -5.0e-6 -0.000396 -In 2.88077 11.75063 8.77371 -5.0e-6 -0.000396 -0.001433 -In 2.88077 8.77371 11.75063 -5.0e-6 -0.001433 -0.000396 -In 8.78583 5.82682 2.87669 0.001035 0.001349 0.001646 -In 8.78583 2.87669 5.82682 0.001035 0.001646 0.001349 -In 5.82682 8.78583 2.87669 0.001349 0.001035 0.001646 -In 5.82682 2.87669 8.78583 0.001349 0.001646 0.001035 -In 2.87669 8.78583 5.82682 0.001646 0.001035 0.001349 -In 2.87669 5.82682 8.78583 0.001646 0.001349 0.001035 -In 14.63927 14.63927 11.71684 -2.0e-6 -2.0e-6 -0.00085 -In 14.63927 11.71684 14.63927 -2.0e-6 -0.00085 -2.0e-6 -In 11.71684 14.63927 14.63927 -0.00085 -2.0e-6 -2.0e-6 -In 17.5521 8.78479 8.78479 0.000106 -9.8e-5 -9.8e-5 -In 14.65059 14.65059 5.85229 -0.000768 -0.000768 -0.000317 -In 14.65059 5.85229 14.65059 -0.000768 -0.000317 -0.000768 -In 8.78479 17.5521 8.78479 -9.8e-5 0.000106 -9.8e-5 -In 8.78479 8.78479 17.5521 -9.8e-5 -9.8e-5 0.000106 -In 5.85229 14.65059 14.65059 -0.000317 -0.000768 -0.000768 -In 14.64482 11.71607 2.92746 -7.0e-6 -0.000182 -0.000762 -In 11.71607 14.64482 2.92746 -0.000182 -7.0e-6 -0.000762 -In 14.64482 2.92746 11.71607 -7.0e-6 -0.000762 -0.000182 -In 11.71607 2.92746 14.64482 -0.000182 -0.000762 -7.0e-6 -In 2.92746 14.64482 11.71607 -0.000762 -7.0e-6 -0.000182 -In 14.6263 5.85287 2.93113 0.000273 -0.000209 -0.00013 -In 2.92746 11.71607 14.64482 -0.000762 -0.000182 -7.0e-6 -In 14.6263 2.93113 5.85287 0.000273 -0.00013 -0.000209 -In 5.85287 14.6263 2.93113 -0.000209 0.000273 -0.00013 -In 2.93113 14.6263 5.85287 -0.00013 0.000273 -0.000209 -In 5.85287 2.93113 14.6263 -0.000209 -0.00013 0.000273 -In 2.93113 5.85287 14.6263 -0.00013 -0.000209 0.000273 -In 11.71015 2.91973 2.91973 -0.001162 0.001068 0.001068 -In 2.91973 11.71015 2.91973 0.001068 -0.001162 0.001068 -In 2.91973 2.91973 11.71015 0.001068 0.001068 -0.001162 -In 5.84553 2.9485 2.9485 0.000669 -0.000455 -0.000455 -In 2.9485 5.84553 2.9485 -0.000455 0.000669 -0.000455 -In 2.9485 2.9485 5.84553 -0.000455 -0.000455 0.000669 -In 17.55691 11.71548 11.71548 0.000776 -0.000105 -0.000105 -In 11.71548 17.55691 11.71548 -0.000105 0.000776 -0.000105 -In 11.71548 11.71548 17.55691 -0.000105 -0.000105 0.000776 -In 17.55285 11.71395 5.85124 0.000819 -0.000228 0.000235 -In 17.55285 5.85124 11.71395 0.000819 0.000235 -0.000228 -In 11.71395 17.55285 5.85124 -0.000228 0.000819 0.000235 -In 11.71395 5.85124 17.55285 -0.000228 0.000235 0.000819 -In 5.85124 17.55285 11.71395 0.000235 0.000819 -0.000228 -In 17.54904 5.85175 5.85175 0.002254 -0.000166 -0.000166 -In 5.85124 11.71395 17.55285 0.000235 -0.000228 0.000819 -In 5.85175 17.54904 5.85175 -0.000166 0.002254 -0.000166 -In 5.85175 5.85175 17.54904 -0.000166 -0.000166 0.002254 -In 17.55391 14.64975 8.7813 0.001723 -0.000696 0.000488 -In 14.64975 17.55391 8.7813 -0.000696 0.001723 0.000488 -In 17.55391 8.7813 14.64975 0.001723 0.000488 -0.000696 -In 14.64975 8.7813 17.55391 -0.000696 0.000488 0.001723 -In 8.7813 17.55391 14.64975 0.000488 0.001723 -0.000696 -In 8.7813 14.64975 17.55391 0.000488 -0.000696 0.001723 -In 17.55229 8.78177 2.91562 0.001692 -0.0012 0.00128 -In 17.55229 2.91562 8.78177 0.001692 0.00128 -0.0012 -In 8.78177 17.55229 2.91562 -0.0012 0.001692 0.00128 -In 2.91562 17.55229 8.78177 0.00128 0.001692 -0.0012 -In 8.78177 2.91562 17.55229 -0.0012 0.00128 0.001692 -In 2.91562 8.78177 17.55229 0.00128 -0.0012 0.001692 -In 0.00539 14.64162 14.64162 -0.000355 -0.000143 -0.000143 -In 14.64162 0.00539 14.64162 -0.000143 -0.000355 -0.000143 -In 14.64162 14.64162 0.00539 -0.000143 -0.000143 -0.000355 -In 0.00673 14.64223 2.92993 2.3e-5 0.0004 -9.9e-5 -In 14.64223 0.00673 2.92993 0.0004 2.3e-5 -9.9e-5 -In 0.00673 2.92993 14.64223 2.3e-5 -9.9e-5 0.0004 -In 14.64223 2.92993 0.00673 0.0004 -9.9e-5 2.3e-5 -In 2.92993 0.00673 14.64223 -9.9e-5 2.3e-5 0.0004 -In 2.92993 14.64223 0.00673 -9.9e-5 0.0004 2.3e-5 -In 0.00577 2.9304 2.9304 0.00068 0.000247 0.000247 -In 2.9304 0.00577 2.9304 0.000247 0.00068 0.000247 -In 2.9304 2.9304 0.00577 0.000247 0.000247 0.00068 -In 0.00248 0.00248 11.71555 0.000329 0.000329 -0.00089 -In 0.00248 11.71555 0.00248 0.000329 -0.00089 0.000329 -In 11.71555 0.00248 0.00248 -0.00089 0.000329 0.000329 -In 0.01374 0.01374 5.85354 -0.000246 -0.000246 -0.000345 -In 0.01374 5.85354 0.01374 -0.000246 -0.000345 -0.000246 -In 5.85354 0.01374 0.01374 -0.000345 -0.000246 -0.000246 -In 0.00486 0.00486 0.00486 0.000523 0.000523 0.000523 -P 8.10559 8.10559 8.10559 0.002573 0.002573 0.002573 -P 10.2475 10.2475 10.2475 0.000294 0.000294 0.000294 -P 10.21225 7.37953 7.37953 0.000358 0.00216 0.00216 -P 7.37953 10.21225 7.37953 0.00216 0.000358 0.00216 -P 7.37953 7.37953 10.21225 0.00216 0.00216 0.000358 -P 13.19326 10.25901 7.3215 -0.000904 -0.000734 -0.001449 -P 13.19326 7.3215 10.25901 -0.000904 -0.001449 -0.000734 -P 10.25901 13.19326 7.3215 -0.000734 -0.000904 -0.001449 -P 10.25901 7.3215 13.19326 -0.000734 -0.001449 -0.000904 -P 7.3215 13.19326 10.25901 -0.001449 -0.000904 -0.000734 -P 7.3215 10.25901 13.19326 -0.001449 -0.000734 -0.000904 -P 10.33878 10.33878 4.29574 -0.002569 -0.002569 0.002551 -P 10.33878 4.29574 10.33878 -0.002569 0.002551 -0.002569 -P 4.29574 10.33878 10.33878 0.002551 -0.002569 -0.002569 -P 7.30779 7.30779 4.30967 -0.001986 -0.001986 0.001239 -P 7.30779 4.30967 7.30779 -0.001986 0.001239 -0.001986 -P 4.30967 7.30779 7.30779 0.001239 -0.001986 -0.001986 -P 13.17686 13.17686 10.25457 -0.00098 -0.00098 -0.000962 -P 13.17686 10.25457 13.17686 -0.00098 -0.000962 -0.00098 -P 10.25457 13.17686 13.17686 -0.000962 -0.00098 -0.00098 -P 13.15747 7.31926 4.40215 -0.000315 0.000592 8.7e-5 -P 13.15747 4.40215 7.31926 -0.000315 8.7e-5 0.000592 -P 7.31926 13.15747 4.40215 0.000592 -0.000315 8.7e-5 -P 4.40215 13.15747 7.31926 8.7e-5 -0.000315 0.000592 -P 7.31926 4.40215 13.15747 0.000592 8.7e-5 -0.000315 -P 4.40215 7.31926 13.15747 8.7e-5 0.000592 -0.000315 -P 10.22414 4.37559 4.37559 0.000802 0.001761 0.001761 -P 4.37559 10.22414 4.37559 0.001761 0.000802 0.001761 -P 4.37559 4.37559 10.22414 0.001761 0.001761 0.000802 -P 16.09981 10.25104 10.25104 -0.001134 -0.00057 -0.00057 -P 10.25104 16.09981 10.25104 -0.00057 -0.001134 -0.00057 -P 10.25104 10.25104 16.09981 -0.00057 -0.00057 -0.001134 -P 16.09467 7.31878 7.31878 -0.000557 -0.000266 -0.000266 -P 13.18961 13.18961 4.38725 -0.000237 -0.000237 0.00035 -P 13.18961 4.38725 13.18961 -0.000237 0.00035 -0.000237 -P 7.31878 16.09467 7.31878 -0.000266 -0.000557 -0.000266 -P 7.31878 7.31878 16.09467 -0.000266 -0.000266 -0.000557 -P 4.38725 13.18961 13.18961 0.00035 -0.000237 -0.000237 -P 10.25091 7.31932 1.4507 -0.000583 0.000115 0.000492 -P 7.31932 10.25091 1.4507 0.000115 -0.000583 0.000492 -P 10.25091 1.4507 7.31932 -0.000583 0.000492 0.000115 -P 7.31932 1.4507 10.25091 0.000115 0.000492 -0.000583 -P 1.4507 10.25091 7.31932 0.000492 -0.000583 0.000115 -P 1.4507 7.31932 10.25091 0.000492 0.000115 -0.000583 -P 4.44431 4.44431 4.44431 -0.002827 -0.002827 -0.002827 -P 16.10176 13.18126 7.31782 -0.000476 -0.001273 0.000574 -P 13.18126 16.10176 7.31782 -0.001273 -0.000476 0.000574 -P 16.10176 7.31782 13.18126 -0.000476 0.000574 -0.001273 -P 13.18126 7.31782 16.10176 -0.001273 0.000574 -0.000476 -P 7.31782 16.10176 13.18126 0.000574 -0.000476 -0.001273 -P 7.31782 13.18126 16.10176 0.000574 -0.001273 -0.000476 -P 16.0979 10.24367 4.38828 -0.00047 -2.6e-5 0.000317 -P 16.0979 4.38828 10.24367 -0.00047 0.000317 -2.6e-5 -P 10.24367 16.0979 4.38828 -2.6e-5 -0.00047 0.000317 -P 10.24367 4.38828 16.0979 -2.6e-5 0.000317 -0.00047 -P 4.38828 16.0979 10.24367 0.000317 -0.00047 -2.6e-5 -P 4.38828 10.24367 16.0979 0.000317 -2.6e-5 -0.00047 -P 13.19704 10.2578 1.44481 -0.001375 -0.001266 0.001185 -P 10.2578 13.19704 1.44481 -0.001266 -0.001375 0.001185 -P 13.19704 1.44481 10.2578 -0.001375 0.001185 -0.001266 -P 10.2578 1.44481 13.19704 -0.001266 0.001185 -0.001375 -P 1.44481 13.19704 10.2578 0.001185 -0.001375 -0.001266 -P 1.44481 10.2578 13.19704 0.001185 -0.001266 -0.001375 -P 7.30628 4.37375 1.44306 0.002361 0.002146 0.00088 -P 7.30628 1.44306 4.37375 0.002361 0.00088 0.002146 -P 4.37375 7.30628 1.44306 0.002146 0.002361 0.00088 -P 4.37375 1.44306 7.30628 0.002146 0.00088 0.002361 -P 1.44306 7.30628 4.37375 0.00088 0.002361 0.002146 -P 1.44306 4.37375 7.30628 0.00088 0.002146 0.002361 -P 16.102 13.17987 13.17987 -0.00017 -0.00073 -0.00073 -P 13.17987 16.102 13.17987 -0.00073 -0.00017 -0.00073 -P 13.17987 13.17987 16.102 -0.00073 -0.00073 -0.00017 -P 16.09036 4.389 4.389 -0.00059 0.001019 0.001019 -P 4.389 16.09036 4.389 0.001019 -0.00059 0.001019 -P 4.389 4.389 16.09036 0.001019 0.001019 -0.00059 -P 13.16873 4.39101 1.46374 -0.00044 4.5e-5 0.000672 -P 13.16873 1.46374 4.39101 -0.00044 0.000672 4.5e-5 -P 4.39101 13.16873 1.46374 4.5e-5 -0.00044 0.000672 -P 1.46374 13.16873 4.39101 0.000672 -0.00044 4.5e-5 -P 4.39101 1.46374 13.16873 4.5e-5 0.000672 -0.00044 -P 1.46374 4.39101 13.16873 0.000672 4.5e-5 -0.00044 -P 16.10117 16.10117 10.25409 -0.000134 -0.000134 -0.001361 -P 16.10117 10.25409 16.10117 -0.000134 -0.001361 -0.000134 -P 10.25409 16.10117 16.10117 -0.001361 -0.000134 -0.000134 -P 16.09252 7.31274 1.46437 -9.6e-5 0.000717 0.000744 -P 16.09252 1.46437 7.31274 -9.6e-5 0.000744 0.000717 -P 7.31274 16.09252 1.46437 0.000717 -9.6e-5 0.000744 -P 1.46437 16.09252 7.31274 0.000744 -9.6e-5 0.000717 -P 7.31274 1.46437 16.09252 0.000717 0.000744 -9.6e-5 -P 1.46437 7.31274 16.09252 0.000744 0.000717 -9.6e-5 -P 10.24326 1.45986 1.45986 0.0002 0.00047 0.00047 -P 1.45986 10.24326 1.45986 0.00047 0.0002 0.00047 -P 1.45986 1.45986 10.24326 0.00047 0.00047 0.0002 -P 16.11204 16.11204 4.39125 -0.000698 -0.000698 0.000609 -P 16.11204 4.39125 16.11204 -0.000698 0.000609 -0.000698 -P 16.10577 13.17961 1.46712 1.6e-5 -0.000268 -9.8e-5 -P 13.17961 16.10577 1.46712 -0.000268 1.6e-5 -9.8e-5 -P 4.39125 16.11204 16.11204 0.000609 -0.000698 -0.000698 -P 16.10577 1.46712 13.17961 1.6e-5 -9.8e-5 -0.000268 -P 13.17961 1.46712 16.10577 -0.000268 -9.8e-5 1.6e-5 -P 1.46712 16.10577 13.17961 -9.8e-5 1.6e-5 -0.000268 -P 1.46712 13.17961 16.10577 -9.8e-5 -0.000268 1.6e-5 -P 4.39388 1.4787 1.4787 0.000431 -0.000977 -0.000977 -P 1.4787 4.39388 1.4787 -0.000977 0.000431 -0.000977 -P 1.4787 1.4787 4.39388 -0.000977 -0.000977 0.000431 -P 16.10374 16.10374 16.10374 0.000123 0.000123 0.000123 -P 16.10482 1.46845 1.46845 -0.000157 0.00033 0.00033 -P 1.46845 16.10482 1.46845 0.00033 -0.000157 0.00033 -P 1.46845 1.46845 16.10482 0.00033 0.00033 -0.000157 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.21047455 stress="-6.03435 0.11197 0.11197 0.11197 -6.03435 0.11197 0.11197 0.11197 -6.03435" pbc="T T T" -In 11.75315 8.80855 8.80855 -4.3e-5 -0.002641 -0.002641 -In 8.80855 11.75315 8.80855 -0.002641 -4.3e-5 -0.002641 -In 8.80855 8.80855 11.75315 -0.002641 -0.002641 -4.3e-5 -In 8.83533 8.83533 5.56963 -0.003584 -0.003584 0.006757 -In 8.83533 5.56963 8.83533 -0.003584 0.006757 -0.003584 -In 5.56963 8.83533 8.83533 0.006757 -0.003584 -0.003584 -In 11.70973 11.70973 11.70973 0.002156 0.002156 0.002156 -In 11.74516 11.74516 5.87679 0.001482 0.001482 -2.2e-5 -In 11.74516 5.87679 11.74516 0.001482 -2.2e-5 0.001482 -In 5.87679 11.74516 11.74516 -2.2e-5 0.001482 0.001482 -In 11.67463 5.83964 5.83964 0.001816 0.000458 0.000458 -In 5.83964 11.67463 5.83964 0.000458 0.001816 0.000458 -In 5.83964 5.83964 11.67463 0.000458 0.000458 0.001816 -In 5.93121 5.93121 5.93121 -0.006874 -0.006874 -0.006874 -In 14.64662 11.72584 8.79047 -0.000866 -0.000505 -0.000496 -In 14.64662 8.79047 11.72584 -0.000866 -0.000496 -0.000505 -In 11.72584 14.64662 8.79047 -0.000505 -0.000866 -0.000496 -In 11.72584 8.79047 14.64662 -0.000505 -0.000496 -0.000866 -In 8.79047 14.64662 11.72584 -0.000496 -0.000866 -0.000505 -In 8.79047 11.72584 14.64662 -0.000496 -0.000505 -0.000866 -In 14.63736 8.78353 5.85284 -0.000902 -0.000225 -0.00047 -In 14.63736 5.85284 8.78353 -0.000902 -0.00047 -0.000225 -In 8.78353 14.63736 5.85284 -0.000225 -0.000902 -0.00047 -In 5.85284 14.63736 8.78353 -0.00047 -0.000902 -0.000225 -In 8.78353 5.85284 14.63736 -0.000225 -0.00047 -0.000902 -In 5.85284 8.78353 14.63736 -0.00047 -0.000225 -0.000902 -In 11.75045 8.77376 2.88095 0.000318 -0.002479 -0.001032 -In 8.77376 11.75045 2.88095 -0.002479 0.000318 -0.001032 -In 11.75045 2.88095 8.77376 0.000318 -0.001032 -0.002479 -In 8.77376 2.88095 11.75045 -0.002479 -0.001032 0.000318 -In 2.88095 11.75045 8.77376 -0.001032 0.000318 -0.002479 -In 2.88095 8.77376 11.75045 -0.001032 -0.002479 0.000318 -In 8.78583 5.82702 2.87699 0.001667 0.000625 0.000361 -In 8.78583 2.87699 5.82702 0.001667 0.000361 0.000625 -In 5.82702 8.78583 2.87699 0.000625 0.001667 0.000361 -In 5.82702 2.87699 8.78583 0.000625 0.000361 0.001667 -In 2.87699 8.78583 5.82702 0.000361 0.001667 0.000625 -In 2.87699 5.82702 8.78583 0.000361 0.000625 0.001667 -In 14.63928 14.63928 11.7168 -0.000373 -0.000373 -0.001307 -In 14.63928 11.7168 14.63928 -0.000373 -0.001307 -0.000373 -In 11.7168 14.63928 14.63928 -0.001307 -0.000373 -0.000373 -In 17.55202 8.78475 8.78475 0.000582 7.0e-5 7.0e-5 -In 14.65055 14.65055 5.85234 -0.000781 -0.000781 -0.000103 -In 14.65055 5.85234 14.65055 -0.000781 -0.000103 -0.000781 -In 8.78475 17.55202 8.78475 7.0e-5 0.000582 7.0e-5 -In 8.78475 8.78475 17.55202 7.0e-5 7.0e-5 0.000582 -In 5.85234 14.65055 14.65055 -0.000103 -0.000781 -0.000781 -In 14.64484 11.71603 2.92739 -0.000305 -0.000172 -0.000269 -In 11.71603 14.64484 2.92739 -0.000172 -0.000305 -0.000269 -In 14.64484 2.92739 11.71603 -0.000305 -0.000269 -0.000172 -In 11.71603 2.92739 14.64484 -0.000172 -0.000269 -0.000305 -In 2.92739 14.64484 11.71603 -0.000269 -0.000305 -0.000172 -In 14.62628 5.85287 2.93112 0.000222 4.0e-5 -1.0e-5 -In 2.92739 11.71603 14.64484 -0.000269 -0.000172 -0.000305 -In 14.62628 2.93112 5.85287 0.000222 -1.0e-5 4.0e-5 -In 5.85287 14.62628 2.93112 4.0e-5 0.000222 -1.0e-5 -In 2.93112 14.62628 5.85287 -1.0e-5 0.000222 4.0e-5 -In 5.85287 2.93112 14.62628 4.0e-5 -1.0e-5 0.000222 -In 2.93112 5.85287 14.62628 -1.0e-5 4.0e-5 0.000222 -In 11.71009 2.91979 2.91979 -0.001477 0.00126 0.00126 -In 2.91979 11.71009 2.91979 0.00126 -0.001477 0.00126 -In 2.91979 2.91979 11.71009 0.00126 0.00126 -0.001477 -In 5.84571 2.94833 2.94833 4.0e-6 0.000798 0.000798 -In 2.94833 5.84571 2.94833 0.000798 4.0e-6 0.000798 -In 2.94833 2.94833 5.84571 0.000798 0.000798 4.0e-6 -In 17.55698 11.71549 11.71549 0.000497 -0.000586 -0.000586 -In 11.71549 17.55698 11.71549 -0.000586 0.000497 -0.000586 -In 11.71549 11.71549 17.55698 -0.000586 -0.000586 0.000497 -In 17.55283 11.71399 5.85119 0.001281 -0.000899 0.000852 -In 17.55283 5.85119 11.71399 0.001281 0.000852 -0.000899 -In 11.71399 17.55283 5.85119 -0.000899 0.001281 0.000852 -In 11.71399 5.85119 17.55283 -0.000899 0.000852 0.001281 -In 5.85119 17.55283 11.71399 0.000852 0.001281 -0.000899 -In 17.54912 5.85176 5.85176 0.002496 7.0e-6 7.0e-6 -In 5.85119 11.71399 17.55283 0.000852 -0.000899 0.001281 -In 5.85176 17.54912 5.85176 7.0e-6 0.002496 7.0e-6 -In 5.85176 5.85176 17.54912 7.0e-6 7.0e-6 0.002496 -In 17.554 14.64966 8.78133 0.001343 -0.00041 -4.8e-5 -In 14.64966 17.554 8.78133 -0.00041 0.001343 -4.8e-5 -In 17.554 8.78133 14.64966 0.001343 -4.8e-5 -0.00041 -In 14.64966 8.78133 17.554 -0.00041 -4.8e-5 0.001343 -In 8.78133 17.554 14.64966 -4.8e-5 0.001343 -0.00041 -In 8.78133 14.64966 17.554 -4.8e-5 -0.00041 0.001343 -In 17.55237 8.78176 2.91568 0.001675 -0.001355 0.001627 -In 17.55237 2.91568 8.78176 0.001675 0.001627 -0.001355 -In 8.78176 17.55237 2.91568 -0.001355 0.001675 0.001627 -In 2.91568 17.55237 8.78176 0.001627 0.001675 -0.001355 -In 8.78176 2.91568 17.55237 -0.001355 0.001627 0.001675 -In 2.91568 8.78176 17.55237 0.001627 -0.001355 0.001675 -In 0.00537 14.6416 14.6416 -0.00047 -0.000208 -0.000208 -In 14.6416 0.00537 14.6416 -0.000208 -0.00047 -0.000208 -In 14.6416 14.6416 0.00537 -0.000208 -0.000208 -0.00047 -In 0.00674 14.64224 2.92993 -1.9e-5 0.000358 8.1e-5 -In 14.64224 0.00674 2.92993 0.000358 -1.9e-5 8.1e-5 -In 0.00674 2.92993 14.64224 -1.9e-5 8.1e-5 0.000358 -In 14.64224 2.92993 0.00674 0.000358 8.1e-5 -1.9e-5 -In 2.92993 0.00674 14.64224 8.1e-5 -1.9e-5 0.000358 -In 2.92993 14.64224 0.00674 8.1e-5 0.000358 -1.9e-5 -In 0.00578 2.93043 2.93043 0.000666 0.000419 0.000419 -In 2.93043 0.00578 2.93043 0.000419 0.000666 0.000419 -In 2.93043 2.93043 0.00578 0.000419 0.000419 0.000666 -In 0.00249 0.00249 11.71551 0.00027 0.00027 -0.001127 -In 0.00249 11.71551 0.00249 0.00027 -0.001127 0.00027 -In 11.71551 0.00249 0.00249 -0.001127 0.00027 0.00027 -In 0.01373 0.01373 5.85355 -0.000484 -0.000484 -6.2e-5 -In 0.01373 5.85355 0.01373 -0.000484 -6.2e-5 -0.000484 -In 5.85355 0.01373 0.01373 -6.2e-5 -0.000484 -0.000484 -In 0.0049 0.0049 0.0049 0.000533 0.000533 0.000533 -P 8.10589 8.10589 8.10589 0.001165 0.001165 0.001165 -P 10.24752 10.24752 10.24752 0.000467 0.000467 0.000467 -P 10.21253 7.37951 7.37951 -0.002059 0.003232 0.003232 -P 7.37951 10.21253 7.37951 0.003232 -0.002059 0.003232 -P 7.37951 7.37951 10.21253 0.003232 0.003232 -0.002059 -P 13.1931 10.25896 7.32141 0.000132 -0.000665 -0.001384 -P 13.1931 7.32141 10.25896 0.000132 -0.001384 -0.000665 -P 10.25896 13.1931 7.32141 -0.000665 0.000132 -0.001384 -P 10.25896 7.32141 13.1931 -0.000665 -0.001384 0.000132 -P 7.32141 13.1931 10.25896 -0.001384 0.000132 -0.000665 -P 7.32141 10.25896 13.1931 -0.001384 -0.000665 0.000132 -P 10.33871 10.33871 4.29579 -0.00109 -0.00109 0.001722 -P 10.33871 4.29579 10.33871 -0.00109 0.001722 -0.00109 -P 4.29579 10.33871 10.33871 0.001722 -0.00109 -0.00109 -P 7.30742 7.30742 4.30975 0.001123 0.001123 0.002093 -P 7.30742 4.30975 7.30742 0.001123 0.002093 0.001123 -P 4.30975 7.30742 7.30742 0.002093 0.001123 0.001123 -P 13.17678 13.17678 10.25454 -0.000498 -0.000498 -0.001019 -P 13.17678 10.25454 13.17678 -0.000498 -0.001019 -0.000498 -P 10.25454 13.17678 13.17678 -0.001019 -0.000498 -0.000498 -P 13.15741 7.31927 4.40215 0.000175 0.000521 -1.5e-5 -P 13.15741 4.40215 7.31927 0.000175 -1.5e-5 0.000521 -P 7.31927 13.15741 4.40215 0.000521 0.000175 -1.5e-5 -P 4.40215 13.15741 7.31927 -1.5e-5 0.000175 0.000521 -P 7.31927 4.40215 13.15741 0.000521 -1.5e-5 0.000175 -P 4.40215 7.31927 13.15741 -1.5e-5 0.000521 0.000175 -P 10.22412 4.37575 4.37575 0.001237 0.001199 0.001199 -P 4.37575 10.22412 4.37575 0.001199 0.001237 0.001199 -P 4.37575 4.37575 10.22412 0.001199 0.001199 0.001237 -P 16.09976 10.25102 10.25102 -0.001087 -0.000455 -0.000455 -P 10.25102 16.09976 10.25102 -0.000455 -0.001087 -0.000455 -P 10.25102 10.25102 16.09976 -0.000455 -0.000455 -0.001087 -P 16.09464 7.31876 7.31876 -0.000421 -0.000366 -0.000366 -P 13.18958 13.18958 4.38727 -0.000198 -0.000198 -0.000443 -P 13.18958 4.38727 13.18958 -0.000198 -0.000443 -0.000198 -P 7.31876 16.09464 7.31876 -0.000366 -0.000421 -0.000366 -P 7.31876 7.31876 16.09464 -0.000366 -0.000366 -0.000421 -P 4.38727 13.18958 13.18958 -0.000443 -0.000198 -0.000198 -P 10.25087 7.31935 1.45079 -0.000425 -0.000139 -6.4e-5 -P 7.31935 10.25087 1.45079 -0.000139 -0.000425 -6.4e-5 -P 10.25087 1.45079 7.31935 -0.000425 -6.4e-5 -0.000139 -P 7.31935 1.45079 10.25087 -0.000139 -6.4e-5 -0.000425 -P 1.45079 10.25087 7.31935 -6.4e-5 -0.000425 -0.000139 -P 1.45079 7.31935 10.25087 -6.4e-5 -0.000139 -0.000425 -P 4.44412 4.44412 4.44412 -0.003161 -0.003161 -0.003161 -P 16.10174 13.18118 7.31786 -0.000279 -0.000757 0.000485 -P 13.18118 16.10174 7.31786 -0.000757 -0.000279 0.000485 -P 16.10174 7.31786 13.18118 -0.000279 0.000485 -0.000757 -P 13.18118 7.31786 16.10174 -0.000757 0.000485 -0.000279 -P 7.31786 16.10174 13.18118 0.000485 -0.000279 -0.000757 -P 7.31786 13.18118 16.10174 0.000485 -0.000757 -0.000279 -P 16.09791 10.24366 4.3883 -0.000506 5.3e-5 4.4e-5 -P 16.09791 4.3883 10.24366 -0.000506 4.4e-5 5.3e-5 -P 10.24366 16.09791 4.3883 5.3e-5 -0.000506 4.4e-5 -P 10.24366 4.3883 16.09791 5.3e-5 4.4e-5 -0.000506 -P 4.3883 16.09791 10.24366 4.4e-5 -0.000506 5.3e-5 -P 4.3883 10.24366 16.09791 4.4e-5 5.3e-5 -0.000506 -P 13.19691 10.25768 1.44493 -0.001113 -0.000407 0.000996 -P 10.25768 13.19691 1.44493 -0.000407 -0.001113 0.000996 -P 13.19691 1.44493 10.25768 -0.001113 0.000996 -0.000407 -P 10.25768 1.44493 13.19691 -0.000407 0.000996 -0.001113 -P 1.44493 13.19691 10.25768 0.000996 -0.001113 -0.000407 -P 1.44493 10.25768 13.19691 0.000996 -0.000407 -0.001113 -P 7.30645 4.37397 1.44323 0.001892 0.001045 0.000138 -P 7.30645 1.44323 4.37397 0.001892 0.000138 0.001045 -P 4.37397 7.30645 1.44323 0.001045 0.001892 0.000138 -P 4.37397 1.44323 7.30645 0.001045 0.000138 0.001892 -P 1.44323 7.30645 4.37397 0.000138 0.001892 0.001045 -P 1.44323 4.37397 7.30645 0.000138 0.001045 0.001892 -P 16.10197 13.17982 13.17982 2.6e-5 -0.000442 -0.000442 -P 13.17982 16.10197 13.17982 -0.000442 2.6e-5 -0.000442 -P 13.17982 13.17982 16.10197 -0.000442 -0.000442 2.6e-5 -P 16.09037 4.38904 4.38904 -0.000587 0.000945 0.000945 -P 4.38904 16.09037 4.38904 0.000945 -0.000587 0.000945 -P 4.38904 4.38904 16.09037 0.000945 0.000945 -0.000587 -P 13.1687 4.39101 1.46376 -0.000131 -0.000142 0.000692 -P 13.1687 1.46376 4.39101 -0.000131 0.000692 -0.000142 -P 4.39101 13.1687 1.46376 -0.000142 -0.000131 0.000692 -P 1.46376 13.1687 4.39101 0.000692 -0.000131 -0.000142 -P 4.39101 1.46376 13.1687 -0.000142 0.000692 -0.000131 -P 1.46376 4.39101 13.1687 0.000692 -0.000142 -0.000131 -P 16.10117 16.10117 10.25399 -2.0e-5 -2.0e-5 -0.001122 -P 16.10117 10.25399 16.10117 -2.0e-5 -0.001122 -2.0e-5 -P 10.25399 16.10117 16.10117 -0.001122 -2.0e-5 -2.0e-5 -P 16.09254 7.31276 1.46442 -0.000134 0.000786 0.00056 -P 16.09254 1.46442 7.31276 -0.000134 0.00056 0.000786 -P 7.31276 16.09254 1.46442 0.000786 -0.000134 0.00056 -P 1.46442 16.09254 7.31276 0.00056 -0.000134 0.000786 -P 7.31276 1.46442 16.09254 0.000786 0.00056 -0.000134 -P 1.46442 7.31276 16.09254 0.00056 0.000786 -0.000134 -P 10.24325 1.45991 1.45991 0.000287 0.000336 0.000336 -P 1.45991 10.24325 1.45991 0.000336 0.000287 0.000336 -P 1.45991 1.45991 10.24325 0.000336 0.000336 0.000287 -P 16.11201 16.11201 4.39129 -0.000736 -0.000736 0.000349 -P 16.11201 4.39129 16.11201 -0.000736 0.000349 -0.000736 -P 16.10579 13.1796 1.46711 -6.8e-5 -0.000146 -0.000252 -P 13.1796 16.10579 1.46711 -0.000146 -6.8e-5 -0.000252 -P 4.39129 16.11201 16.11201 0.000349 -0.000736 -0.000736 -P 16.10579 1.46711 13.1796 -6.8e-5 -0.000252 -0.000146 -P 13.1796 1.46711 16.10579 -0.000146 -0.000252 -6.8e-5 -P 1.46711 16.10579 13.1796 -0.000252 -6.8e-5 -0.000146 -P 1.46711 13.1796 16.10579 -0.000252 -0.000146 -6.8e-5 -P 4.39389 1.47866 1.47866 0.000374 -0.000973 -0.000973 -P 1.47866 4.39389 1.47866 -0.000973 0.000374 -0.000973 -P 1.47866 1.47866 4.39389 -0.000973 -0.000973 0.000374 -P 16.10376 16.10376 16.10376 8.7e-5 8.7e-5 8.7e-5 -P 16.10483 1.4685 1.4685 -0.000102 4.4e-5 4.4e-5 -P 1.4685 16.10483 1.4685 4.4e-5 -0.000102 4.4e-5 -P 1.4685 1.4685 16.10483 4.4e-5 4.4e-5 -0.000102 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55639694 stress="-7.09785 0.56472 0.56472 0.56472 -7.09785 0.56472 0.56472 0.56472 -7.09785" pbc="T T T" -In 11.19544 8.19227 8.19227 -0.03469 0.001729 0.001729 -In 8.19227 11.19544 8.19227 0.001729 -0.03469 0.001729 -In 8.19227 8.19227 11.19544 0.001729 0.001729 -0.03469 -In 8.20407 8.20407 5.29252 -0.00465 -0.00465 0.00318 -In 8.20407 5.29252 8.20407 -0.00465 0.00318 -0.00465 -In 5.29252 8.20407 8.20407 0.00318 -0.00465 -0.00465 -In 11.34071 11.34071 11.34071 0.030662 0.030662 0.030662 -In 11.11911 11.11911 5.24687 0.004914 0.004914 -0.003443 -In 11.11911 5.24687 11.11911 0.004914 -0.003443 0.004914 -In 5.24687 11.11911 11.11911 -0.003443 0.004914 0.004914 -In 11.11433 5.18454 5.18454 0.026101 -0.013441 -0.013441 -In 5.18454 11.11433 5.18454 -0.013441 0.026101 -0.013441 -In 5.18454 5.18454 11.11433 -0.013441 -0.013441 0.026101 -In 5.26968 5.26968 5.26968 -0.004477 -0.004477 -0.004477 -In 14.06511 11.12304 8.20039 0.000413 0.003426 -0.000459 -In 14.06511 8.20039 11.12304 0.000413 -0.000459 0.003426 -In 11.12304 14.06511 8.20039 0.003426 0.000413 -0.000459 -In 11.12304 8.20039 14.06511 0.003426 -0.000459 0.000413 -In 8.20039 14.06511 11.12304 -0.000459 0.000413 0.003426 -In 8.20039 11.12304 14.06511 -0.000459 0.003426 0.000413 -In 14.03882 8.17976 5.25875 0.0018 0.001338 0.000873 -In 14.03882 5.25875 8.17976 0.0018 0.000873 0.001338 -In 8.17976 14.03882 5.25875 0.001338 0.0018 0.000873 -In 5.25875 14.03882 8.17976 0.000873 0.0018 0.001338 -In 8.17976 5.25875 14.03882 0.001338 0.000873 0.0018 -In 5.25875 8.17976 14.03882 0.000873 0.001338 0.0018 -In 11.12057 8.18598 2.34218 0.002021 0.001005 -0.003011 -In 8.18598 11.12057 2.34218 0.001005 0.002021 -0.003011 -In 11.12057 2.34218 8.18598 0.002021 -0.003011 0.001005 -In 8.18598 2.34218 11.12057 0.001005 -0.003011 0.002021 -In 2.34218 11.12057 8.18598 -0.003011 0.002021 0.001005 -In 2.34218 8.18598 11.12057 -0.003011 0.001005 0.002021 -In 8.18208 5.26715 2.33704 0.001591 0.002468 -0.003391 -In 8.18208 2.33704 5.26715 0.001591 -0.003391 0.002468 -In 5.26715 8.18208 2.33704 0.002468 0.001591 -0.003391 -In 5.26715 2.33704 8.18208 0.002468 -0.003391 0.001591 -In 2.33704 8.18208 5.26715 -0.003391 0.001591 0.002468 -In 2.33704 5.26715 8.18208 -0.003391 0.002468 0.001591 -In 14.09773 14.09773 11.13602 -0.002181 -0.002181 0.01578 -In 14.09773 11.13602 14.09773 -0.002181 0.01578 -0.002181 -In 11.13602 14.09773 14.09773 0.01578 -0.002181 -0.002181 -In 16.97707 8.18929 8.18929 -0.002813 0.000583 0.000583 -In 14.04944 14.04944 5.26749 0.000239 0.000239 -0.000235 -In 14.04944 5.26749 14.04944 0.000239 -0.000235 0.000239 -In 8.18929 16.97707 8.18929 0.000583 -0.002813 0.000583 -In 8.18929 8.18929 16.97707 0.000583 0.000583 -0.002813 -In 5.26749 14.04944 14.04944 -0.000235 0.000239 0.000239 -In 14.04947 11.11982 2.33969 -0.000464 0.001108 -0.000296 -In 11.11982 14.04947 2.33969 0.001108 -0.000464 -0.000296 -In 14.04947 2.33969 11.11982 -0.000464 -0.000296 0.001108 -In 11.11982 2.33969 14.04947 0.001108 -0.000296 -0.000464 -In 2.33969 14.04947 11.11982 -0.000296 -0.000464 0.001108 -In 14.05206 5.26141 2.32799 -0.00194 -0.006399 0.001611 -In 2.33969 11.11982 14.04947 -0.000296 0.001108 -0.000464 -In 14.05206 2.32799 5.26141 -0.00194 0.001611 -0.006399 -In 5.26141 14.05206 2.32799 -0.006399 -0.00194 0.001611 -In 2.32799 14.05206 5.26141 0.001611 -0.00194 -0.006399 -In 5.26141 2.32799 14.05206 -0.006399 0.001611 -0.00194 -In 2.32799 5.26141 14.05206 0.001611 -0.006399 -0.00194 -In 11.12283 2.30901 2.30901 0.012893 -0.001365 -0.001365 -In 2.30901 11.12283 2.30901 -0.001365 0.012893 -0.001365 -In 2.30901 2.30901 11.12283 -0.001365 -0.001365 0.012893 -In 5.26433 2.34018 2.34018 -0.001108 -0.000807 -0.000807 -In 2.34018 5.26433 2.34018 -0.000807 -0.001108 -0.000807 -In 2.34018 2.34018 5.26433 -0.000807 -0.000807 -0.001108 -In 16.98304 11.12602 11.12602 -0.002967 0.000711 0.000711 -In 11.12602 16.98304 11.12602 0.000711 -0.002967 0.000711 -In 11.12602 11.12602 16.98304 0.000711 0.000711 -0.002967 -In 16.97235 11.11547 5.26381 0.000615 0.002616 0.000554 -In 16.97235 5.26381 11.11547 0.000615 0.000554 0.002616 -In 11.11547 16.97235 5.26381 0.002616 0.000615 0.000554 -In 11.11547 5.26381 16.97235 0.002616 0.000554 0.000615 -In 5.26381 16.97235 11.11547 0.000554 0.000615 0.002616 -In 16.96476 5.25986 5.25986 -0.001834 0.002273 0.002273 -In 5.26381 11.11547 16.97235 0.000554 0.002616 0.000615 -In 5.25986 16.96476 5.25986 0.002273 -0.001834 0.002273 -In 5.25986 5.25986 16.96476 0.002273 0.002273 -0.001834 -In 16.98247 14.04818 8.19095 -0.001152 -0.001124 0.001026 -In 14.04818 16.98247 8.19095 -0.001124 -0.001152 0.001026 -In 16.98247 8.19095 14.04818 -0.001152 0.001026 -0.001124 -In 14.04818 8.19095 16.98247 -0.001124 0.001026 -0.001152 -In 8.19095 16.98247 14.04818 0.001026 -0.001152 -0.001124 -In 8.19095 14.04818 16.98247 0.001026 -0.001124 -0.001152 -In 16.97215 8.18896 2.34224 -0.000598 0.000444 0.000402 -In 16.97215 2.34224 8.18896 -0.000598 0.000402 0.000444 -In 8.18896 16.97215 2.34224 0.000444 -0.000598 0.000402 -In 2.34224 16.97215 8.18896 0.000402 -0.000598 0.000444 -In 8.18896 2.34224 16.97215 0.000444 0.000402 -0.000598 -In 2.34224 8.18896 16.97215 0.000402 0.000444 -0.000598 -In 16.98655 14.05553 14.05553 -0.004265 0.000438 0.000438 -In 14.05553 16.98655 14.05553 0.000438 -0.004265 0.000438 -In 14.05553 14.05553 16.98655 0.000438 0.000438 -0.004265 -In 16.97367 14.05038 2.34189 0.002567 0.001123 -0.002502 -In 14.05038 16.97367 2.34189 0.001123 0.002567 -0.002502 -In 16.97367 2.34189 14.05038 0.002567 -0.002502 0.001123 -In 14.05038 2.34189 16.97367 0.001123 -0.002502 0.002567 -In 2.34189 16.97367 14.05038 -0.002502 0.002567 0.001123 -In 2.34189 14.05038 16.97367 -0.002502 0.001123 0.002567 -In 16.97569 2.33834 2.33834 -0.001094 -0.001401 -0.001401 -In 2.33834 16.97569 2.33834 -0.001401 -0.001094 -0.001401 -In 2.33834 2.33834 16.97569 -0.001401 -0.001401 -0.001094 -In 16.97917 16.97917 11.12477 0.00087 0.00087 0.009361 -In 16.97917 11.12477 16.97917 0.00087 0.009361 0.00087 -In 11.12477 16.97917 16.97917 0.009361 0.00087 0.00087 -In 16.97606 16.97606 5.26508 -0.000162 -0.000162 -0.004542 -In 16.97606 5.26508 16.97606 -0.000162 -0.004542 -0.000162 -In 5.26508 16.97606 16.97606 -0.004542 -0.000162 -0.000162 -In 16.97662 16.97662 16.97662 0.000284 0.000284 0.000284 -P 8.58072 8.58072 8.58072 0.065886 0.065886 0.065886 -P 9.88956 9.88956 9.88956 -0.069026 -0.069026 -0.069026 -P 9.72827 6.66564 6.66564 -0.033459 0.023997 0.023997 -P 6.66564 9.72827 6.66564 0.023997 -0.033459 0.023997 -P 6.66564 6.66564 9.72827 0.023997 0.023997 -0.033459 -P 12.59678 9.68321 6.71935 -0.004447 -0.003762 0.002744 -P 12.59678 6.71935 9.68321 -0.004447 0.002744 -0.003762 -P 9.68321 12.59678 6.71935 -0.003762 -0.004447 0.002744 -P 9.68321 6.71935 12.59678 -0.003762 0.002744 -0.004447 -P 6.71935 12.59678 9.68321 0.002744 -0.004447 -0.003762 -P 6.71935 9.68321 12.59678 0.002744 -0.003762 -0.004447 -P 9.65475 9.65475 3.79956 0.000357 0.000357 0.002163 -P 9.65475 3.79956 9.65475 0.000357 0.002163 0.000357 -P 3.79956 9.65475 9.65475 0.002163 0.000357 0.000357 -P 6.73724 6.73724 3.81398 -0.000562 -0.000562 -0.000348 -P 6.73724 3.81398 6.73724 -0.000562 -0.000348 -0.000562 -P 3.81398 6.73724 6.73724 -0.000348 -0.000562 -0.000562 -P 12.6494 12.6494 9.65257 -0.006694 -0.006694 -0.003285 -P 12.6494 9.65257 12.6494 -0.006694 -0.003285 -0.006694 -P 9.65257 12.6494 12.6494 -0.003285 -0.006694 -0.006694 -P 12.58663 6.71122 3.78938 -0.008496 0.00127 0.006098 -P 12.58663 3.78938 6.71122 -0.008496 0.006098 0.00127 -P 6.71122 12.58663 3.78938 0.00127 -0.008496 0.006098 -P 3.78938 12.58663 6.71122 0.006098 -0.008496 0.00127 -P 6.71122 3.78938 12.58663 0.00127 0.006098 -0.008496 -P 3.78938 6.71122 12.58663 0.006098 0.00127 -0.008496 -P 9.63641 3.74631 3.74631 -0.006795 0.011273 0.011273 -P 3.74631 9.63641 3.74631 0.011273 -0.006795 0.011273 -P 3.74631 3.74631 9.63641 0.011273 0.011273 -0.006795 -P 15.52226 9.65962 9.65962 0.000195 -0.000825 -0.000825 -P 9.65962 15.52226 9.65962 -0.000825 0.000195 -0.000825 -P 9.65962 9.65962 15.52226 -0.000825 -0.000825 0.000195 -P 15.50643 6.72843 6.72843 0.001707 -4.5e-5 -4.5e-5 -P 12.58881 12.58881 3.79976 -0.00166 -0.00166 0.000606 -P 12.58881 3.79976 12.58881 -0.00166 0.000606 -0.00166 -P 6.72843 15.50643 6.72843 -4.5e-5 0.001707 -4.5e-5 -P 6.72843 6.72843 15.50643 -4.5e-5 -4.5e-5 0.001707 -P 3.79976 12.58881 12.58881 0.000606 -0.00166 -0.00166 -P 9.65434 6.72703 0.87609 -0.002036 -0.000377 0.002453 -P 6.72703 9.65434 0.87609 -0.000377 -0.002036 0.002453 -P 9.65434 0.87609 6.72703 -0.002036 0.002453 -0.000377 -P 6.72703 0.87609 9.65434 -0.000377 0.002453 -0.002036 -P 0.87609 9.65434 6.72703 0.002453 -0.002036 -0.000377 -P 0.87609 6.72703 9.65434 0.002453 -0.000377 -0.002036 -P 3.8053 3.8053 3.8053 0.002778 0.002778 0.002778 -P 15.51607 12.58729 6.72908 -0.000265 -0.00068 -0.00156 -P 12.58729 15.51607 6.72908 -0.00068 -0.000265 -0.00156 -P 15.51607 6.72908 12.58729 -0.000265 -0.00156 -0.00068 -P 12.58729 6.72908 15.51607 -0.00068 -0.00156 -0.000265 -P 6.72908 15.51607 12.58729 -0.00156 -0.000265 -0.00068 -P 6.72908 12.58729 15.51607 -0.00156 -0.00068 -0.000265 -P 15.50552 9.65139 3.80418 -0.001939 -0.000813 0.001162 -P 15.50552 3.80418 9.65139 -0.001939 0.001162 -0.000813 -P 9.65139 15.50552 3.80418 -0.000813 -0.001939 0.001162 -P 9.65139 3.80418 15.50552 -0.000813 0.001162 -0.001939 -P 3.80418 15.50552 9.65139 0.001162 -0.001939 -0.000813 -P 3.80418 9.65139 15.50552 0.001162 -0.000813 -0.001939 -P 12.5839 9.65536 0.88027 -0.001389 -0.001124 0.002035 -P 9.65536 12.5839 0.88027 -0.001124 -0.001389 0.002035 -P 12.5839 0.88027 9.65536 -0.001389 0.002035 -0.001124 -P 9.65536 0.88027 12.5839 -0.001124 0.002035 -0.001389 -P 0.88027 12.5839 9.65536 0.002035 -0.001389 -0.001124 -P 0.88027 9.65536 12.5839 0.002035 -0.001124 -0.001389 -P 6.72247 3.80343 0.87102 -0.000502 -0.000504 0.001745 -P 6.72247 0.87102 3.80343 -0.000502 0.001745 -0.000504 -P 3.80343 6.72247 0.87102 -0.000504 -0.000502 0.001745 -P 3.80343 0.87102 6.72247 -0.000504 0.001745 -0.000502 -P 0.87102 6.72247 3.80343 0.001745 -0.000502 -0.000504 -P 0.87102 3.80343 6.72247 0.001745 -0.000504 -0.000502 -P 15.52522 12.59352 12.59352 -0.000784 -0.001147 -0.001147 -P 12.59352 15.52522 12.59352 -0.001147 -0.000784 -0.001147 -P 12.59352 12.59352 15.52522 -0.001147 -0.001147 -0.000784 -P 15.50596 3.79642 3.79642 -0.000847 0.001042 0.001042 -P 3.79642 15.50596 3.79642 0.001042 -0.000847 0.001042 -P 3.79642 3.79642 15.50596 0.001042 0.001042 -0.000847 -P 12.58184 3.79928 0.87009 -0.00253 0.001191 0.001378 -P 12.58184 0.87009 3.79928 -0.00253 0.001378 0.001191 -P 3.79928 12.58184 0.87009 0.001191 -0.00253 0.001378 -P 0.87009 12.58184 3.79928 0.001378 -0.00253 0.001191 -P 3.79928 0.87009 12.58184 0.001191 0.001378 -0.00253 -P 0.87009 3.79928 12.58184 0.001378 0.001191 -0.00253 -P 15.53224 15.53224 9.64624 -0.001537 -0.001537 -0.004258 -P 15.53224 9.64624 15.53224 -0.001537 -0.004258 -0.001537 -P 9.64624 15.53224 15.53224 -0.004258 -0.001537 -0.001537 -P 15.515 6.72653 0.87446 -0.001003 0.000753 0.000155 -P 15.515 0.87446 6.72653 -0.001003 0.000155 0.000753 -P 6.72653 15.515 0.87446 0.000753 -0.001003 0.000155 -P 0.87446 15.515 6.72653 0.000155 -0.001003 0.000753 -P 6.72653 0.87446 15.515 0.000753 0.000155 -0.001003 -P 0.87446 6.72653 15.515 0.000155 0.000753 -0.001003 -P 9.64579 0.86293 0.86293 -0.004575 0.001286 0.001286 -P 0.86293 9.64579 0.86293 0.001286 -0.004575 0.001286 -P 0.86293 0.86293 9.64579 0.001286 0.001286 -0.004575 -P 15.51221 15.51221 3.80472 -0.000367 -0.000367 0.000836 -P 15.51221 3.80472 15.51221 -0.000367 0.000836 -0.000367 -P 15.51433 12.58465 0.88031 -9.9e-5 -0.001518 -0.000118 -P 12.58465 15.51433 0.88031 -0.001518 -9.9e-5 -0.000118 -P 3.80472 15.51221 15.51221 0.000836 -0.000367 -0.000367 -P 15.51433 0.88031 12.58465 -9.9e-5 -0.000118 -0.001518 -P 12.58465 0.88031 15.51433 -0.001518 -0.000118 -9.9e-5 -P 0.88031 15.51433 12.58465 -0.000118 -9.9e-5 -0.001518 -P 0.88031 12.58465 15.51433 -0.000118 -0.001518 -9.9e-5 -P 3.80157 0.87687 0.87687 0.000692 -9.9e-5 -9.9e-5 -P 0.87687 3.80157 0.87687 -9.9e-5 0.000692 -9.9e-5 -P 0.87687 0.87687 3.80157 -9.9e-5 -9.9e-5 0.000692 -P 15.51418 15.51418 15.51418 5.4e-5 5.4e-5 5.4e-5 -P 15.51083 0.87638 0.87638 -0.001158 0.000155 0.000155 -P 0.87638 15.51083 0.87638 0.000155 -0.001158 0.000155 -P 0.87638 0.87638 15.51083 0.000155 0.000155 -0.001158 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55833732 stress="-7.05343 0.58153 0.58153 0.58153 -7.05343 0.58153 0.58153 0.58153 -7.05343" pbc="T T T" -In 11.19024 8.19023 8.19023 -0.002224 -0.000929 -0.000929 -In 8.19023 11.19024 8.19023 -0.000929 -0.002224 -0.000929 -In 8.19023 8.19023 11.19024 -0.000929 -0.000929 -0.002224 -In 8.20192 8.20192 5.29036 -0.002026 -0.002026 -0.000228 -In 8.20192 5.29036 8.20192 -0.002026 -0.000228 -0.002026 -In 5.29036 8.20192 8.20192 -0.000228 -0.002026 -0.002026 -In 11.34626 11.34626 11.34626 0.003844 0.003844 0.003844 -In 11.11981 11.11981 5.24667 0.000318 0.000318 -0.001206 -In 11.11981 5.24667 11.11981 0.000318 -0.001206 0.000318 -In 5.24667 11.11981 11.11981 -0.001206 0.000318 0.000318 -In 11.1164 5.18605 5.18605 0.00144 0.000898 0.000898 -In 5.18605 11.1164 5.18605 0.000898 0.00144 0.000898 -In 5.18605 5.18605 11.1164 0.000898 0.000898 0.00144 -In 5.26859 5.26859 5.26859 -0.001151 -0.001151 -0.001151 -In 14.06418 11.12256 8.19982 0.000215 0.000453 0.000335 -In 14.06418 8.19982 11.12256 0.000215 0.000335 0.000453 -In 11.12256 14.06418 8.19982 0.000453 0.000215 0.000335 -In 11.12256 8.19982 14.06418 0.000453 0.000335 0.000215 -In 8.19982 14.06418 11.12256 0.000335 0.000215 0.000453 -In 8.19982 11.12256 14.06418 0.000335 0.000453 0.000215 -In 14.0383 8.18082 5.26005 9.2e-5 4.5e-5 0.000122 -In 14.0383 5.26005 8.18082 9.2e-5 0.000122 4.5e-5 -In 8.18082 14.0383 5.26005 4.5e-5 9.2e-5 0.000122 -In 5.26005 14.0383 8.18082 0.000122 9.2e-5 4.5e-5 -In 8.18082 5.26005 14.0383 4.5e-5 0.000122 9.2e-5 -In 5.26005 8.18082 14.0383 0.000122 4.5e-5 9.2e-5 -In 11.11999 8.1869 2.34207 0.000457 -0.000572 -0.00069 -In 8.1869 11.11999 2.34207 -0.000572 0.000457 -0.00069 -In 11.11999 2.34207 8.1869 0.000457 -0.00069 -0.000572 -In 8.1869 2.34207 11.11999 -0.000572 -0.00069 0.000457 -In 2.34207 11.11999 8.1869 -0.00069 0.000457 -0.000572 -In 2.34207 8.1869 11.11999 -0.00069 -0.000572 0.000457 -In 8.18267 5.26711 2.33662 -0.000491 0.000688 -0.001676 -In 8.18267 2.33662 5.26711 -0.000491 -0.001676 0.000688 -In 5.26711 8.18267 2.33662 0.000688 -0.000491 -0.001676 -In 5.26711 2.33662 8.18267 0.000688 -0.001676 -0.000491 -In 2.33662 8.18267 5.26711 -0.001676 -0.000491 0.000688 -In 2.33662 5.26711 8.18267 -0.001676 0.000688 -0.000491 -In 14.09714 14.09714 11.13782 0.001843 0.001843 0.001045 -In 14.09714 11.13782 14.09714 0.001843 0.001045 0.001843 -In 11.13782 14.09714 14.09714 0.001045 0.001843 0.001843 -In 16.97632 8.18964 8.18964 7.7e-5 -0.000195 -0.000195 -In 14.04967 14.04967 5.26709 -0.000916 -0.000916 0.000246 -In 14.04967 5.26709 14.04967 -0.000916 0.000246 -0.000916 -In 8.18964 16.97632 8.18964 -0.000195 7.7e-5 -0.000195 -In 8.18964 8.18964 16.97632 -0.000195 -0.000195 7.7e-5 -In 5.26709 14.04967 14.04967 0.000246 -0.000916 -0.000916 -In 14.0495 11.11975 2.33956 -0.000839 4.0e-6 0.000449 -In 11.11975 14.0495 2.33956 4.0e-6 -0.000839 0.000449 -In 14.0495 2.33956 11.11975 -0.000839 0.000449 4.0e-6 -In 11.11975 2.33956 14.0495 4.0e-6 0.000449 -0.000839 -In 2.33956 14.0495 11.11975 0.000449 -0.000839 4.0e-6 -In 14.05088 5.2611 2.32923 -0.000434 0.000747 0.00027 -In 2.33956 11.11975 14.0495 0.000449 4.0e-6 -0.000839 -In 14.05088 2.32923 5.2611 -0.000434 0.00027 0.000747 -In 5.2611 14.05088 2.32923 0.000747 -0.000434 0.00027 -In 2.32923 14.05088 5.2611 0.00027 -0.000434 0.000747 -In 5.2611 2.32923 14.05088 0.000747 0.00027 -0.000434 -In 2.32923 5.2611 14.05088 0.00027 0.000747 -0.000434 -In 11.12281 2.31055 2.31055 0.000854 -0.001132 -0.001132 -In 2.31055 11.12281 2.31055 -0.001132 0.000854 -0.001132 -In 2.31055 2.31055 11.12281 -0.001132 -0.001132 0.000854 -In 5.26412 2.33986 2.33986 1.6e-5 -0.000183 -0.000183 -In 2.33986 5.26412 2.33986 -0.000183 1.6e-5 -0.000183 -In 2.33986 2.33986 5.26412 -0.000183 -0.000183 1.6e-5 -In 16.98267 11.12554 11.12554 -0.000701 0.000192 0.000192 -In 11.12554 16.98267 11.12554 0.000192 -0.000701 0.000192 -In 11.12554 11.12554 16.98267 0.000192 0.000192 -0.000701 -In 16.97242 11.11557 5.26407 0.000273 0.000637 0.000711 -In 16.97242 5.26407 11.11557 0.000273 0.000711 0.000637 -In 11.11557 16.97242 5.26407 0.000637 0.000273 0.000711 -In 11.11557 5.26407 16.97242 0.000637 0.000711 0.000273 -In 5.26407 16.97242 11.11557 0.000711 0.000273 0.000637 -In 16.96493 5.26056 5.26056 2.2e-5 0.000989 0.000989 -In 5.26407 11.11557 16.97242 0.000711 0.000637 0.000273 -In 5.26056 16.96493 5.26056 0.000989 2.2e-5 0.000989 -In 5.26056 5.26056 16.96493 0.000989 0.000989 2.2e-5 -In 16.98182 14.04824 8.19136 -0.000103 -0.001643 -0.000689 -In 14.04824 16.98182 8.19136 -0.001643 -0.000103 -0.000689 -In 16.98182 8.19136 14.04824 -0.000103 -0.000689 -0.001643 -In 14.04824 8.19136 16.98182 -0.001643 -0.000689 -0.000103 -In 8.19136 16.98182 14.04824 -0.000689 -0.000103 -0.001643 -In 8.19136 14.04824 16.98182 -0.000689 -0.001643 -0.000103 -In 16.97165 8.18889 2.34206 -0.000384 0.000176 -0.000191 -In 16.97165 2.34206 8.18889 -0.000384 -0.000191 0.000176 -In 8.18889 16.97165 2.34206 0.000176 -0.000384 -0.000191 -In 2.34206 16.97165 8.18889 -0.000191 -0.000384 0.000176 -In 8.18889 2.34206 16.97165 0.000176 -0.000191 -0.000384 -In 2.34206 8.18889 16.97165 -0.000191 0.000176 -0.000384 -In 16.98611 14.05571 14.05571 -0.000554 -0.000423 -0.000423 -In 14.05571 16.98611 14.05571 -0.000423 -0.000554 -0.000423 -In 14.05571 14.05571 16.98611 -0.000423 -0.000423 -0.000554 -In 16.97401 14.05023 2.3416 0.001195 -0.00034 0.000345 -In 14.05023 16.97401 2.3416 -0.00034 0.001195 0.000345 -In 16.97401 2.3416 14.05023 0.001195 0.000345 -0.00034 -In 14.05023 2.3416 16.97401 -0.00034 0.000345 0.001195 -In 2.3416 16.97401 14.05023 0.000345 0.001195 -0.00034 -In 2.3416 14.05023 16.97401 0.000345 -0.00034 0.001195 -In 16.97534 2.33834 2.33834 -0.000226 7.9e-5 7.9e-5 -In 2.33834 16.97534 2.33834 7.9e-5 -0.000226 7.9e-5 -In 2.33834 2.33834 16.97534 7.9e-5 7.9e-5 -0.000226 -In 16.97943 16.97943 11.12544 0.001585 0.001585 0.000115 -In 16.97943 11.12544 16.97943 0.001585 0.000115 0.001585 -In 11.12544 16.97943 16.97943 0.000115 0.001585 0.001585 -In 16.97583 16.97583 5.2648 9.9e-5 9.9e-5 0.000101 -In 16.97583 5.2648 16.97583 9.9e-5 0.000101 9.9e-5 -In 5.2648 16.97583 16.97583 0.000101 9.9e-5 9.9e-5 -In 16.97681 16.97681 16.97681 0.000376 0.000376 0.000376 -P 8.5898 8.5898 8.5898 0.004832 0.004832 0.004832 -P 9.89239 9.89239 9.89239 0.00022 0.00022 0.00022 -P 9.72213 6.66587 6.66587 6.7e-5 0.000799 0.000799 -P 6.66587 9.72213 6.66587 0.000799 6.7e-5 0.000799 -P 6.66587 6.66587 9.72213 0.000799 0.000799 6.7e-5 -P 12.59417 9.68224 6.72074 4.6e-5 -0.000887 0.000424 -P 12.59417 6.72074 9.68224 4.6e-5 0.000424 -0.000887 -P 9.68224 12.59417 6.72074 -0.000887 4.6e-5 0.000424 -P 9.68224 6.72074 12.59417 -0.000887 0.000424 4.6e-5 -P 6.72074 12.59417 9.68224 0.000424 4.6e-5 -0.000887 -P 6.72074 9.68224 12.59417 0.000424 -0.000887 4.6e-5 -P 9.65461 9.65461 3.8007 -0.001072 -0.001072 -0.001051 -P 9.65461 3.8007 9.65461 -0.001072 -0.001051 -0.001072 -P 3.8007 9.65461 9.65461 -0.001051 -0.001072 -0.001072 -P 6.73585 6.73585 3.8125 -0.00024 -0.00024 -0.001873 -P 6.73585 3.8125 6.73585 -0.00024 -0.001873 -0.00024 -P 3.8125 6.73585 6.73585 -0.001873 -0.00024 -0.00024 -P 12.64973 12.64973 9.65186 1.0e-6 1.0e-6 0.002163 -P 12.64973 9.65186 12.64973 1.0e-6 0.002163 1.0e-6 -P 9.65186 12.64973 12.64973 0.002163 1.0e-6 1.0e-6 -P 12.58562 6.71268 3.79045 0.000769 0.000584 -0.000701 -P 12.58562 3.79045 6.71268 0.000769 -0.000701 0.000584 -P 6.71268 12.58562 3.79045 0.000584 0.000769 -0.000701 -P 3.79045 12.58562 6.71268 -0.000701 0.000769 0.000584 -P 6.71268 3.79045 12.58562 0.000584 -0.000701 0.000769 -P 3.79045 6.71268 12.58562 -0.000701 0.000584 0.000769 -P 9.63664 3.7491 3.7491 -0.00137 -0.001266 -0.001266 -P 3.7491 9.63664 3.7491 -0.001266 -0.00137 -0.001266 -P 3.7491 3.7491 9.63664 -0.001266 -0.001266 -0.00137 -P 15.52129 9.65953 9.65953 0.000634 0.000174 0.000174 -P 9.65953 15.52129 9.65953 0.000174 0.000634 0.000174 -P 9.65953 9.65953 15.52129 0.000174 0.000174 0.000634 -P 15.50621 6.72878 6.72878 -9.5e-5 -0.000216 -0.000216 -P 12.58886 12.58886 3.7995 0.000369 0.000369 -0.000407 -P 12.58886 3.7995 12.58886 0.000369 -0.000407 0.000369 -P 6.72878 15.50621 6.72878 -0.000216 -9.5e-5 -0.000216 -P 6.72878 6.72878 15.50621 -0.000216 -0.000216 -9.5e-5 -P 3.7995 12.58886 12.58886 -0.000407 0.000369 0.000369 -P 9.65418 6.72746 0.87605 0.000456 -0.000487 0.000123 -P 6.72746 9.65418 0.87605 -0.000487 0.000456 0.000123 -P 9.65418 0.87605 6.72746 0.000456 0.000123 -0.000487 -P 6.72746 0.87605 9.65418 -0.000487 0.000123 0.000456 -P 0.87605 9.65418 6.72746 0.000123 0.000456 -0.000487 -P 0.87605 6.72746 9.65418 0.000123 -0.000487 0.000456 -P 3.80487 3.80487 3.80487 -0.001087 -0.001087 -0.001087 -P 15.51558 12.58705 6.72897 -0.000198 1.0e-6 -0.00017 -P 12.58705 15.51558 6.72897 1.0e-6 -0.000198 -0.00017 -P 15.51558 6.72897 12.58705 -0.000198 -0.00017 1.0e-6 -P 12.58705 6.72897 15.51558 1.0e-6 -0.00017 -0.000198 -P 6.72897 15.51558 12.58705 -0.00017 -0.000198 1.0e-6 -P 6.72897 12.58705 15.51558 -0.00017 1.0e-6 -0.000198 -P 15.50508 9.65136 3.8047 0.000254 0.000352 -0.000403 -P 15.50508 3.8047 9.65136 0.000254 -0.000403 0.000352 -P 9.65136 15.50508 3.8047 0.000352 0.000254 -0.000403 -P 9.65136 3.8047 15.50508 0.000352 -0.000403 0.000254 -P 3.8047 15.50508 9.65136 -0.000403 0.000254 0.000352 -P 3.8047 9.65136 15.50508 -0.000403 0.000352 0.000254 -P 12.5837 9.65534 0.88019 0.000365 -0.000248 -0.000247 -P 9.65534 12.5837 0.88019 -0.000248 0.000365 -0.000247 -P 12.5837 0.88019 9.65534 0.000365 -0.000247 -0.000248 -P 9.65534 0.88019 12.5837 -0.000248 -0.000247 0.000365 -P 0.88019 12.5837 9.65534 -0.000247 0.000365 -0.000248 -P 0.88019 9.65534 12.5837 -0.000247 -0.000248 0.000365 -P 6.72266 3.80322 0.87115 0.000153 -0.000448 -0.000682 -P 6.72266 0.87115 3.80322 0.000153 -0.000682 -0.000448 -P 3.80322 6.72266 0.87115 -0.000448 0.000153 -0.000682 -P 3.80322 0.87115 6.72266 -0.000448 -0.000682 0.000153 -P 0.87115 6.72266 3.80322 -0.000682 0.000153 -0.000448 -P 0.87115 3.80322 6.72266 -0.000682 -0.000448 0.000153 -P 15.5256 12.59334 12.59334 0.000414 0.000435 0.000435 -P 12.59334 15.5256 12.59334 0.000435 0.000414 0.000435 -P 12.59334 12.59334 15.5256 0.000435 0.000435 0.000414 -P 15.50612 3.79691 3.79691 -0.000796 0.000475 0.000475 -P 3.79691 15.50612 3.79691 0.000475 -0.000796 0.000475 -P 3.79691 3.79691 15.50612 0.000475 0.000475 -0.000796 -P 12.58143 3.7994 0.87034 1.9e-5 0.000709 0.000326 -P 12.58143 0.87034 3.7994 1.9e-5 0.000326 0.000709 -P 3.7994 12.58143 0.87034 0.000709 1.9e-5 0.000326 -P 0.87034 12.58143 3.7994 0.000326 1.9e-5 0.000709 -P 3.7994 0.87034 12.58143 0.000709 0.000326 1.9e-5 -P 0.87034 3.7994 12.58143 0.000326 0.000709 1.9e-5 -P 15.53175 15.53175 9.64722 0.001181 0.001181 -0.001365 -P 15.53175 9.64722 15.53175 0.001181 -0.001365 0.001181 -P 9.64722 15.53175 15.53175 -0.001365 0.001181 0.001181 -P 15.51409 6.72615 0.87456 -0.000734 0.000385 -0.000266 -P 15.51409 0.87456 6.72615 -0.000734 -0.000266 0.000385 -P 6.72615 15.51409 0.87456 0.000385 -0.000734 -0.000266 -P 0.87456 15.51409 6.72615 -0.000266 -0.000734 0.000385 -P 6.72615 0.87456 15.51409 0.000385 -0.000266 -0.000734 -P 0.87456 6.72615 15.51409 -0.000266 0.000385 -0.000734 -P 9.64589 0.86363 0.86363 -0.000842 0.000175 0.000175 -P 0.86363 9.64589 0.86363 0.000175 -0.000842 0.000175 -P 0.86363 0.86363 9.64589 0.000175 0.000175 -0.000842 -P 15.51222 15.51222 3.80419 -0.000422 -0.000422 0.000222 -P 15.51222 3.80419 15.51222 -0.000422 0.000222 -0.000422 -P 15.51421 12.58471 0.88023 -0.000372 -9.3e-5 0.000542 -P 12.58471 15.51421 0.88023 -9.3e-5 -0.000372 0.000542 -P 3.80419 15.51222 15.51222 0.000222 -0.000422 -0.000422 -P 15.51421 0.88023 12.58471 -0.000372 0.000542 -9.3e-5 -P 12.58471 0.88023 15.51421 -9.3e-5 0.000542 -0.000372 -P 0.88023 15.51421 12.58471 0.000542 -0.000372 -9.3e-5 -P 0.88023 12.58471 15.51421 0.000542 -9.3e-5 -0.000372 -P 3.80139 0.87663 0.87663 -9.8e-5 -6.1e-5 -6.1e-5 -P 0.87663 3.80139 0.87663 -6.1e-5 -9.8e-5 -6.1e-5 -P 0.87663 0.87663 3.80139 -6.1e-5 -6.1e-5 -9.8e-5 -P 15.51438 15.51438 15.51438 -0.000192 -0.000192 -0.000192 -P 15.51073 0.87636 0.87636 -0.000216 0.000234 0.000234 -P 0.87636 15.51073 0.87636 0.000234 -0.000216 0.000234 -P 0.87636 0.87636 15.51073 0.000234 0.000234 -0.000216 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55834599 stress="-7.05296 0.58036 0.58036 0.58036 -7.05296 0.58036 0.58036 0.58036 -7.05296" pbc="T T T" -In 11.19024 8.19011 8.19011 -0.003947 -0.000394 -0.000394 -In 8.19011 11.19024 8.19011 -0.000394 -0.003947 -0.000394 -In 8.19011 8.19011 11.19024 -0.000394 -0.000394 -0.003947 -In 8.20174 8.20174 5.29015 -0.001635 -0.001635 -0.000437 -In 8.20174 5.29015 8.20174 -0.001635 -0.000437 -0.001635 -In 5.29015 8.20174 8.20174 -0.000437 -0.001635 -0.001635 -In 11.34664 11.34664 11.34664 0.00447 0.00447 0.00447 -In 11.11975 11.11975 5.24667 0.000793 0.000793 -0.001524 -In 11.11975 5.24667 11.11975 0.000793 -0.001524 0.000793 -In 5.24667 11.11975 11.11975 -0.001524 0.000793 0.000793 -In 11.11662 5.18604 5.18604 -0.000713 0.001256 0.001256 -In 5.18604 11.11662 5.18604 0.001256 -0.000713 0.001256 -In 5.18604 5.18604 11.11662 0.001256 0.001256 -0.000713 -In 5.26851 5.26851 5.26851 -0.001343 -0.001343 -0.001343 -In 14.06406 11.12249 8.19984 0.000717 0.001037 0.000466 -In 14.06406 8.19984 11.12249 0.000717 0.000466 0.001037 -In 11.12249 14.06406 8.19984 0.001037 0.000717 0.000466 -In 11.12249 8.19984 14.06406 0.001037 0.000466 0.000717 -In 8.19984 14.06406 11.12249 0.000466 0.000717 0.001037 -In 8.19984 11.12249 14.06406 0.000466 0.001037 0.000717 -In 14.03823 8.18088 5.26013 0.000539 0.00023 -0.000346 -In 14.03823 5.26013 8.18088 0.000539 -0.000346 0.00023 -In 8.18088 14.03823 5.26013 0.00023 0.000539 -0.000346 -In 5.26013 14.03823 8.18088 -0.000346 0.000539 0.00023 -In 8.18088 5.26013 14.03823 0.00023 -0.000346 0.000539 -In 5.26013 8.18088 14.03823 -0.000346 0.00023 0.000539 -In 11.11997 8.18692 2.34212 0.000718 -0.000582 -0.00141 -In 8.18692 11.11997 2.34212 -0.000582 0.000718 -0.00141 -In 11.11997 2.34212 8.18692 0.000718 -0.00141 -0.000582 -In 8.18692 2.34212 11.11997 -0.000582 -0.00141 0.000718 -In 2.34212 11.11997 8.18692 -0.00141 0.000718 -0.000582 -In 2.34212 8.18692 11.11997 -0.00141 -0.000582 0.000718 -In 8.18276 5.26703 2.33661 -0.000893 0.000494 -0.002478 -In 8.18276 2.33661 5.26703 -0.000893 -0.002478 0.000494 -In 5.26703 8.18276 2.33661 0.000494 -0.000893 -0.002478 -In 5.26703 2.33661 8.18276 0.000494 -0.002478 -0.000893 -In 2.33661 8.18276 5.26703 -0.002478 -0.000893 0.000494 -In 2.33661 5.26703 8.18276 -0.002478 0.000494 -0.000893 -In 14.09729 14.09729 11.13779 0.001583 0.001583 0.001039 -In 14.09729 11.13779 14.09729 0.001583 0.001039 0.001583 -In 11.13779 14.09729 14.09729 0.001039 0.001583 0.001583 -In 16.97625 8.18964 8.18964 0.000633 -0.000134 -0.000134 -In 14.04966 14.04966 5.26711 -0.000598 -0.000598 -4.2e-5 -In 14.04966 5.26711 14.04966 -0.000598 -4.2e-5 -0.000598 -In 8.18964 16.97625 8.18964 -0.000134 0.000633 -0.000134 -In 8.18964 8.18964 16.97625 -0.000134 -0.000134 0.000633 -In 5.26711 14.04966 14.04966 -4.2e-5 -0.000598 -0.000598 -In 14.04949 11.11972 2.33956 -0.000511 0.000266 0.000148 -In 11.11972 14.04949 2.33956 0.000266 -0.000511 0.000148 -In 14.04949 2.33956 11.11972 -0.000511 0.000148 0.000266 -In 11.11972 2.33956 14.04949 0.000266 0.000148 -0.000511 -In 2.33956 14.04949 11.11972 0.000148 -0.000511 0.000266 -In 14.05079 5.26123 2.32931 0.000277 -0.000107 -0.000363 -In 2.33956 11.11972 14.04949 0.000148 0.000266 -0.000511 -In 14.05079 2.32931 5.26123 0.000277 -0.000363 -0.000107 -In 5.26123 14.05079 2.32931 -0.000107 0.000277 -0.000363 -In 2.32931 14.05079 5.26123 -0.000363 0.000277 -0.000107 -In 5.26123 2.32931 14.05079 -0.000107 -0.000363 0.000277 -In 2.32931 5.26123 14.05079 -0.000363 -0.000107 0.000277 -In 11.12266 2.31064 2.31064 0.00168 -0.001912 -0.001912 -In 2.31064 11.12266 2.31064 -0.001912 0.00168 -0.001912 -In 2.31064 2.31064 11.12266 -0.001912 -0.001912 0.00168 -In 5.26417 2.33983 2.33983 -0.000344 -0.000508 -0.000508 -In 2.33983 5.26417 2.33983 -0.000508 -0.000344 -0.000508 -In 2.33983 2.33983 5.26417 -0.000508 -0.000508 -0.000344 -In 16.98261 11.12551 11.12551 -0.000281 0.000542 0.000542 -In 11.12551 16.98261 11.12551 0.000542 -0.000281 0.000542 -In 11.12551 11.12551 16.98261 0.000542 0.000542 -0.000281 -In 16.97243 11.11561 5.26411 5.2e-5 0.000505 0.000149 -In 16.97243 5.26411 11.11561 5.2e-5 0.000149 0.000505 -In 11.11561 16.97243 5.26411 0.000505 5.2e-5 0.000149 -In 11.11561 5.26411 16.97243 0.000505 0.000149 5.2e-5 -In 5.26411 16.97243 11.11561 0.000149 5.2e-5 0.000505 -In 16.96493 5.26064 5.26064 0.000334 0.000229 0.000229 -In 5.26411 11.11561 16.97243 0.000149 0.000505 5.2e-5 -In 5.26064 16.96493 5.26064 0.000229 0.000334 0.000229 -In 5.26064 5.26064 16.96493 0.000229 0.000229 0.000334 -In 16.98176 14.04821 8.19136 3.0e-5 -0.001203 -0.000706 -In 14.04821 16.98176 8.19136 -0.001203 3.0e-5 -0.000706 -In 16.98176 8.19136 14.04821 3.0e-5 -0.000706 -0.001203 -In 14.04821 8.19136 16.98176 -0.001203 -0.000706 3.0e-5 -In 8.19136 16.98176 14.04821 -0.000706 3.0e-5 -0.001203 -In 8.19136 14.04821 16.98176 -0.000706 -0.001203 3.0e-5 -In 16.97162 8.1889 2.34201 -0.000559 0.000248 -0.000606 -In 16.97162 2.34201 8.1889 -0.000559 -0.000606 0.000248 -In 8.1889 16.97162 2.34201 0.000248 -0.000559 -0.000606 -In 2.34201 16.97162 8.1889 -0.000606 -0.000559 0.000248 -In 8.1889 2.34201 16.97162 0.000248 -0.000606 -0.000559 -In 2.34201 8.1889 16.97162 -0.000606 0.000248 -0.000559 -In 16.98615 14.05567 14.05567 -0.000606 6.7e-5 6.7e-5 -In 14.05567 16.98615 14.05567 6.7e-5 -0.000606 6.7e-5 -In 14.05567 14.05567 16.98615 6.7e-5 6.7e-5 -0.000606 -In 16.97405 14.05015 2.34164 0.001028 4.8e-5 0.000129 -In 14.05015 16.97405 2.34164 4.8e-5 0.001028 0.000129 -In 16.97405 2.34164 14.05015 0.001028 0.000129 4.8e-5 -In 14.05015 2.34164 16.97405 4.8e-5 0.000129 0.001028 -In 2.34164 16.97405 14.05015 0.000129 0.001028 4.8e-5 -In 2.34164 14.05015 16.97405 0.000129 4.8e-5 0.001028 -In 16.97533 2.33838 2.33838 -0.000396 -0.000227 -0.000227 -In 2.33838 16.97533 2.33838 -0.000227 -0.000396 -0.000227 -In 2.33838 2.33838 16.97533 -0.000227 -0.000227 -0.000396 -In 16.97951 16.97951 11.12536 0.001565 0.001565 0.000504 -In 16.97951 11.12536 16.97951 0.001565 0.000504 0.001565 -In 11.12536 16.97951 16.97951 0.000504 0.001565 0.001565 -In 16.97584 16.97584 5.26489 -0.000141 -0.000141 -0.000319 -In 16.97584 5.26489 16.97584 -0.000141 -0.000319 -0.000141 -In 5.26489 16.97584 16.97584 -0.000319 -0.000141 -0.000141 -In 16.97684 16.97684 16.97684 0.000194 0.000194 0.000194 -P 8.59013 8.59013 8.59013 0.007747 0.007747 0.007747 -P 9.89301 9.89301 9.89301 -0.004703 -0.004703 -0.004703 -P 9.72193 6.66576 6.66576 0.000982 0.000452 0.000452 -P 6.66576 9.72193 6.66576 0.000452 0.000982 0.000452 -P 6.66576 6.66576 9.72193 0.000452 0.000452 0.000982 -P 12.5941 9.68229 6.72075 1.0e-5 -0.001525 0.000419 -P 12.5941 6.72075 9.68229 1.0e-5 0.000419 -0.001525 -P 9.68229 12.5941 6.72075 -0.001525 1.0e-5 0.000419 -P 9.68229 6.72075 12.5941 -0.001525 0.000419 1.0e-5 -P 6.72075 12.5941 9.68229 0.000419 1.0e-5 -0.001525 -P 6.72075 9.68229 12.5941 0.000419 -0.001525 1.0e-5 -P 9.65465 9.65465 3.80065 -0.00206 -0.00206 -0.000324 -P 9.65465 3.80065 9.65465 -0.00206 -0.000324 -0.00206 -P 3.80065 9.65465 9.65465 -0.000324 -0.00206 -0.00206 -P 6.7357 6.7357 3.81218 -1.5e-5 -1.5e-5 -0.000328 -P 6.7357 3.81218 6.7357 -1.5e-5 -0.000328 -1.5e-5 -P 3.81218 6.7357 6.7357 -0.000328 -1.5e-5 -1.5e-5 -P 12.64984 12.64984 9.65186 0.000259 0.000259 0.002623 -P 12.64984 9.65186 12.64984 0.000259 0.002623 0.000259 -P 9.65186 12.64984 12.64984 0.002623 0.000259 0.000259 -P 12.58557 6.7127 3.79053 0.001139 0.00147 -0.000972 -P 12.58557 3.79053 6.7127 0.001139 -0.000972 0.00147 -P 6.7127 12.58557 3.79053 0.00147 0.001139 -0.000972 -P 3.79053 12.58557 6.7127 -0.000972 0.001139 0.00147 -P 6.7127 3.79053 12.58557 0.00147 -0.000972 0.001139 -P 3.79053 6.7127 12.58557 -0.000972 0.00147 0.001139 -P 9.63669 3.74912 3.74912 -0.001523 -0.000408 -0.000408 -P 3.74912 9.63669 3.74912 -0.000408 -0.001523 -0.000408 -P 3.74912 3.74912 9.63669 -0.000408 -0.000408 -0.001523 -P 15.52121 9.65954 9.65954 0.000911 -0.000142 -0.000142 -P 9.65954 15.52121 9.65954 -0.000142 0.000911 -0.000142 -P 9.65954 9.65954 15.52121 -0.000142 -0.000142 0.000911 -P 15.50615 6.72878 6.72878 -0.000117 0.000134 0.000134 -P 12.58884 12.58884 3.79949 0.000286 0.000286 -0.000212 -P 12.58884 3.79949 12.58884 0.000286 -0.000212 0.000286 -P 6.72878 15.50615 6.72878 0.000134 -0.000117 0.000134 -P 6.72878 6.72878 15.50615 0.000134 0.000134 -0.000117 -P 3.79949 12.58884 12.58884 -0.000212 0.000286 0.000286 -P 9.6542 6.72743 0.87608 0.000308 4.8e-5 -0.000199 -P 6.72743 9.6542 0.87608 4.8e-5 0.000308 -0.000199 -P 9.6542 0.87608 6.72743 0.000308 -0.000199 4.8e-5 -P 6.72743 0.87608 9.6542 4.8e-5 -0.000199 0.000308 -P 0.87608 9.6542 6.72743 -0.000199 0.000308 4.8e-5 -P 0.87608 6.72743 9.6542 -0.000199 4.8e-5 0.000308 -P 3.80476 3.80476 3.80476 -0.000676 -0.000676 -0.000676 -P 15.51553 12.58703 6.72904 -0.000483 -0.000335 -0.000631 -P 12.58703 15.51553 6.72904 -0.000335 -0.000483 -0.000631 -P 15.51553 6.72904 12.58703 -0.000483 -0.000631 -0.000335 -P 12.58703 6.72904 15.51553 -0.000335 -0.000631 -0.000483 -P 6.72904 15.51553 12.58703 -0.000631 -0.000483 -0.000335 -P 6.72904 12.58703 15.51553 -0.000631 -0.000335 -0.000483 -P 15.5051 9.65132 3.80465 3.1e-5 0.0008 0.000522 -P 15.5051 3.80465 9.65132 3.1e-5 0.000522 0.0008 -P 9.65132 15.5051 3.80465 0.0008 3.1e-5 0.000522 -P 9.65132 3.80465 15.5051 0.0008 0.000522 3.1e-5 -P 3.80465 15.5051 9.65132 0.000522 3.1e-5 0.0008 -P 3.80465 9.65132 15.5051 0.000522 0.0008 3.1e-5 -P 12.58376 9.65528 0.88015 -0.000564 0.00016 3.1e-5 -P 9.65528 12.58376 0.88015 0.00016 -0.000564 3.1e-5 -P 12.58376 0.88015 9.65528 -0.000564 3.1e-5 0.00016 -P 9.65528 0.88015 12.58376 0.00016 3.1e-5 -0.000564 -P 0.88015 12.58376 9.65528 3.1e-5 -0.000564 0.00016 -P 0.88015 9.65528 12.58376 3.1e-5 0.00016 -0.000564 -P 6.72275 3.80311 0.87109 -0.000422 0.000525 -0.000355 -P 6.72275 0.87109 3.80311 -0.000422 -0.000355 0.000525 -P 3.80311 6.72275 0.87109 0.000525 -0.000422 -0.000355 -P 3.80311 0.87109 6.72275 0.000525 -0.000355 -0.000422 -P 0.87109 6.72275 3.80311 -0.000355 -0.000422 0.000525 -P 0.87109 3.80311 6.72275 -0.000355 0.000525 -0.000422 -P 15.52556 12.59336 12.59336 0.000783 7.4e-5 7.4e-5 -P 12.59336 15.52556 12.59336 7.4e-5 0.000783 7.4e-5 -P 12.59336 12.59336 15.52556 7.4e-5 7.4e-5 0.000783 -P 15.50607 3.79694 3.79694 -0.000766 0.000944 0.000944 -P 3.79694 15.50607 3.79694 0.000944 -0.000766 0.000944 -P 3.79694 3.79694 15.50607 0.000944 0.000944 -0.000766 -P 12.58139 3.79936 0.87043 1.6e-5 0.001546 0.000185 -P 12.58139 0.87043 3.79936 1.6e-5 0.000185 0.001546 -P 3.79936 12.58139 0.87043 0.001546 1.6e-5 0.000185 -P 0.87043 12.58139 3.79936 0.000185 1.6e-5 0.001546 -P 3.79936 0.87043 12.58139 0.001546 0.000185 1.6e-5 -P 0.87043 3.79936 12.58139 0.000185 0.001546 1.6e-5 -P 15.53187 15.53187 9.64722 0.000771 0.000771 -0.001681 -P 15.53187 9.64722 15.53187 0.000771 -0.001681 0.000771 -P 9.64722 15.53187 15.53187 -0.001681 0.000771 0.000771 -P 15.51406 6.72617 0.87451 -0.001091 0.000357 0.000179 -P 15.51406 0.87451 6.72617 -0.001091 0.000179 0.000357 -P 6.72617 15.51406 0.87451 0.000357 -0.001091 0.000179 -P 0.87451 15.51406 6.72617 0.000179 -0.001091 0.000357 -P 6.72617 0.87451 15.51406 0.000357 0.000179 -0.001091 -P 0.87451 6.72617 15.51406 0.000179 0.000357 -0.001091 -P 9.64589 0.86366 0.86366 -0.001246 0.000385 0.000385 -P 0.86366 9.64589 0.86366 0.000385 -0.001246 0.000385 -P 0.86366 0.86366 9.64589 0.000385 0.000385 -0.001246 -P 15.51227 15.51227 3.80418 -0.001007 -0.001007 0.000428 -P 15.51227 3.80418 15.51227 -0.001007 0.000428 -0.001007 -P 15.51429 12.58465 0.88019 -0.001103 0.000198 0.001168 -P 12.58465 15.51429 0.88019 0.000198 -0.001103 0.001168 -P 3.80418 15.51227 15.51227 0.000428 -0.001007 -0.001007 -P 15.51429 0.88019 12.58465 -0.001103 0.001168 0.000198 -P 12.58465 0.88019 15.51429 0.000198 0.001168 -0.001103 -P 0.88019 15.51429 12.58465 0.001168 -0.001103 0.000198 -P 0.88019 12.58465 15.51429 0.001168 0.000198 -0.001103 -P 3.80142 0.87655 0.87655 -0.000185 0.000574 0.000574 -P 0.87655 3.80142 0.87655 0.000574 -0.000185 0.000574 -P 0.87655 0.87655 3.80142 0.000574 0.000574 -0.000185 -P 15.51439 15.51439 15.51439 -0.000257 -0.000257 -0.000257 -P 15.51069 0.87638 0.87638 3.3e-5 0.000323 0.000323 -P 0.87638 15.51069 0.87638 0.000323 3.3e-5 0.000323 -P 0.87638 0.87638 15.51069 0.000323 0.000323 3.3e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.5576238 stress="-7.06375 0.56764 0.56764 0.56764 -7.06375 0.56764 0.56764 0.56764 -7.06375" pbc="T T T" -In 11.19376 8.19235 8.19235 -0.008031 -0.006633 -0.006633 -In 8.19235 11.19376 8.19235 -0.006633 -0.008031 -0.006633 -In 8.19235 8.19235 11.19376 -0.006633 -0.006633 -0.008031 -In 8.20385 8.20385 5.29267 -0.004207 -0.004207 0.000594 -In 8.20385 5.29267 8.20385 -0.004207 0.000594 -0.004207 -In 5.29267 8.20385 8.20385 0.000594 -0.004207 -0.004207 -In 11.34219 11.34219 11.34219 0.003711 0.003711 0.003711 -In 11.11935 11.11935 5.2467 0.002491 0.002491 -0.001413 -In 11.11935 5.2467 11.11935 0.002491 -0.001413 0.002491 -In 5.2467 11.11935 11.11935 -0.001413 0.002491 0.002491 -In 11.11559 5.18389 5.18389 0.006414 0.003303 0.003303 -In 5.18389 11.11559 5.18389 0.003303 0.006414 0.003303 -In 5.18389 5.18389 11.11559 0.003303 0.003303 0.006414 -In 5.26947 5.26947 5.26947 -0.001905 -0.001905 -0.001905 -In 14.06513 11.1232 8.20036 -0.000242 -0.000255 -0.00171 -In 14.06513 8.20036 11.1232 -0.000242 -0.00171 -0.000255 -In 11.1232 14.06513 8.20036 -0.000255 -0.000242 -0.00171 -In 11.1232 8.20036 14.06513 -0.000255 -0.00171 -0.000242 -In 8.20036 14.06513 11.1232 -0.00171 -0.000242 -0.000255 -In 8.20036 11.1232 14.06513 -0.00171 -0.000255 -0.000242 -In 14.03891 8.17982 5.25879 -8.1e-5 0.000431 0.001761 -In 14.03891 5.25879 8.17982 -8.1e-5 0.001761 0.000431 -In 8.17982 14.03891 5.25879 0.000431 -8.1e-5 0.001761 -In 5.25879 14.03891 8.17982 0.001761 -8.1e-5 0.000431 -In 8.17982 5.25879 14.03891 0.000431 0.001761 -8.1e-5 -In 5.25879 8.17982 14.03891 0.001761 0.000431 -8.1e-5 -In 11.12066 8.18603 2.34203 -0.000929 0.001369 -0.000692 -In 8.18603 11.12066 2.34203 0.001369 -0.000929 -0.000692 -In 11.12066 2.34203 8.18603 -0.000929 -0.000692 0.001369 -In 8.18603 2.34203 11.12066 0.001369 -0.000692 -0.000929 -In 2.34203 11.12066 8.18603 -0.000692 -0.000929 0.001369 -In 2.34203 8.18603 11.12066 -0.000692 0.001369 -0.000929 -In 8.18215 5.26727 2.33688 -0.000289 0.002398 -0.001105 -In 8.18215 2.33688 5.26727 -0.000289 -0.001105 0.002398 -In 5.26727 8.18215 2.33688 0.002398 -0.000289 -0.001105 -In 5.26727 2.33688 8.18215 0.002398 -0.001105 -0.000289 -In 2.33688 8.18215 5.26727 -0.001105 -0.000289 0.002398 -In 2.33688 5.26727 8.18215 -0.001105 0.002398 -0.000289 -In 14.09762 14.09762 11.13679 -0.001393 -0.001393 0.006924 -In 14.09762 11.13679 14.09762 -0.001393 0.006924 -0.001393 -In 11.13679 14.09762 14.09762 0.006924 -0.001393 -0.001393 -In 16.97693 8.18932 8.18932 -0.001127 0.000332 0.000332 -In 14.04945 14.04945 5.26748 -0.000363 -0.000363 -0.000598 -In 14.04945 5.26748 14.04945 -0.000363 -0.000598 -0.000363 -In 8.18932 16.97693 8.18932 0.000332 -0.001127 0.000332 -In 8.18932 8.18932 16.97693 0.000332 0.000332 -0.001127 -In 5.26748 14.04945 14.04945 -0.000598 -0.000363 -0.000363 -In 14.04945 11.11987 2.33968 -0.000803 0.000244 0.000347 -In 11.11987 14.04945 2.33968 0.000244 -0.000803 0.000347 -In 14.04945 2.33968 11.11987 -0.000803 0.000347 0.000244 -In 11.11987 2.33968 14.04945 0.000244 0.000347 -0.000803 -In 2.33968 14.04945 11.11987 0.000347 -0.000803 0.000244 -In 14.05197 5.2611 2.32807 -0.0024 -0.001681 0.002532 -In 2.33968 11.11987 14.04945 0.000347 0.000244 -0.000803 -In 14.05197 2.32807 5.2611 -0.0024 0.002532 -0.001681 -In 5.2611 14.05197 2.32807 -0.001681 -0.0024 0.002532 -In 2.32807 14.05197 5.2611 0.002532 -0.0024 -0.001681 -In 5.2611 2.32807 14.05197 -0.001681 0.002532 -0.0024 -In 2.32807 5.2611 14.05197 0.002532 -0.001681 -0.0024 -In 11.12345 2.30894 2.30894 0.002938 0.001896 0.001896 -In 2.30894 11.12345 2.30894 0.001896 0.002938 0.001896 -In 2.30894 2.30894 11.12345 0.001896 0.001896 0.002938 -In 5.26428 2.34014 2.34014 -0.000945 0.000161 0.000161 -In 2.34014 5.26428 2.34014 0.000161 -0.000945 0.000161 -In 2.34014 2.34014 5.26428 0.000161 0.000161 -0.000945 -In 16.9829 11.12606 11.12606 -0.000933 -0.000916 -0.000916 -In 11.12606 16.9829 11.12606 -0.000916 -0.000933 -0.000916 -In 11.12606 11.12606 16.9829 -0.000916 -0.000916 -0.000933 -In 16.97238 11.1156 5.26384 0.000558 4.1e-5 0.000984 -In 16.97238 5.26384 11.1156 0.000558 0.000984 4.1e-5 -In 11.1156 16.97238 5.26384 4.1e-5 0.000558 0.000984 -In 11.1156 5.26384 16.97238 4.1e-5 0.000984 0.000558 -In 5.26384 16.97238 11.1156 0.000984 0.000558 4.1e-5 -In 16.96467 5.25997 5.25997 -4.7e-5 0.00176 0.00176 -In 5.26384 11.1156 16.97238 0.000984 4.1e-5 0.000558 -In 5.25997 16.96467 5.25997 0.00176 -4.7e-5 0.00176 -In 5.25997 5.25997 16.96467 0.00176 0.00176 -4.7e-5 -In 16.98241 14.04813 8.19099 -0.000457 -0.001167 0.000485 -In 14.04813 16.98241 8.19099 -0.001167 -0.000457 0.000485 -In 16.98241 8.19099 14.04813 -0.000457 0.000485 -0.001167 -In 14.04813 8.19099 16.98241 -0.001167 0.000485 -0.000457 -In 8.19099 16.98241 14.04813 0.000485 -0.000457 -0.001167 -In 8.19099 14.04813 16.98241 0.000485 -0.001167 -0.000457 -In 16.97213 8.18898 2.34226 -0.000627 -0.000417 0.000898 -In 16.97213 2.34226 8.18898 -0.000627 0.000898 -0.000417 -In 8.18898 16.97213 2.34226 -0.000417 -0.000627 0.000898 -In 2.34226 16.97213 8.18898 0.000898 -0.000627 -0.000417 -In 8.18898 2.34226 16.97213 -0.000417 0.000898 -0.000627 -In 2.34226 8.18898 16.97213 0.000898 -0.000417 -0.000627 -In 16.98634 14.05555 14.05555 -0.00206 0.000295 0.000295 -In 14.05555 16.98634 14.05555 0.000295 -0.00206 0.000295 -In 14.05555 14.05555 16.98634 0.000295 0.000295 -0.00206 -In 16.97379 14.05044 2.34177 0.001379 0.000187 -0.000809 -In 14.05044 16.97379 2.34177 0.000187 0.001379 -0.000809 -In 16.97379 2.34177 14.05044 0.001379 -0.000809 0.000187 -In 14.05044 2.34177 16.97379 0.000187 -0.000809 0.001379 -In 2.34177 16.97379 14.05044 -0.000809 0.001379 0.000187 -In 2.34177 14.05044 16.97379 -0.000809 0.000187 0.001379 -In 16.97564 2.33827 2.33827 -0.00053 -0.00038 -0.00038 -In 2.33827 16.97564 2.33827 -0.00038 -0.00053 -0.00038 -In 2.33827 2.33827 16.97564 -0.00038 -0.00038 -0.00053 -In 16.97921 16.97921 11.12522 0.000652 0.000652 0.003324 -In 16.97921 11.12522 16.97921 0.000652 0.003324 0.000652 -In 11.12522 16.97921 16.97921 0.003324 0.000652 0.000652 -In 16.97605 16.97605 5.26486 -0.000166 -0.000166 -0.001811 -In 16.97605 5.26486 16.97605 -0.000166 -0.001811 -0.000166 -In 5.26486 16.97605 16.97605 -0.001811 -0.000166 -0.000166 -In 16.97663 16.97663 16.97663 0.000368 0.000368 0.000368 -P 8.5839 8.5839 8.5839 0.002272 0.002272 0.002272 -P 9.88623 9.88623 9.88623 0.02063 0.02063 0.02063 -P 9.72666 6.6668 6.6668 -0.013489 0.004669 0.004669 -P 6.6668 9.72666 6.6668 0.004669 -0.013489 0.004669 -P 6.6668 6.6668 9.72666 0.004669 0.004669 -0.013489 -P 12.59657 9.68303 6.71949 -0.005941 -0.002801 0.004929 -P 12.59657 6.71949 9.68303 -0.005941 0.004929 -0.002801 -P 9.68303 12.59657 6.71949 -0.002801 -0.005941 0.004929 -P 9.68303 6.71949 12.59657 -0.002801 0.004929 -0.005941 -P 6.71949 12.59657 9.68303 0.004929 -0.005941 -0.002801 -P 6.71949 9.68303 12.59657 0.004929 -0.002801 -0.005941 -P 9.65476 9.65476 3.79967 -0.000253 -0.000253 0.001254 -P 9.65476 3.79967 9.65476 -0.000253 0.001254 -0.000253 -P 3.79967 9.65476 9.65476 0.001254 -0.000253 -0.000253 -P 6.73721 6.73721 3.81396 -0.00105 -0.00105 -0.001749 -P 6.73721 3.81396 6.73721 -0.00105 -0.001749 -0.00105 -P 3.81396 6.73721 6.73721 -0.001749 -0.00105 -0.00105 -P 12.64908 12.64908 9.65241 -0.002597 -0.002597 -0.00132 -P 12.64908 9.65241 12.64908 -0.002597 -0.00132 -0.002597 -P 9.65241 12.64908 12.64908 -0.00132 -0.002597 -0.002597 -P 12.58622 6.71128 3.78967 -0.001346 0.002187 0.000918 -P 12.58622 3.78967 6.71128 -0.001346 0.000918 0.002187 -P 6.71128 12.58622 3.78967 0.002187 -0.001346 0.000918 -P 3.78967 12.58622 6.71128 0.000918 -0.001346 0.002187 -P 6.71128 3.78967 12.58622 0.002187 0.000918 -0.001346 -P 3.78967 6.71128 12.58622 0.000918 0.002187 -0.001346 -P 9.63608 3.74685 3.74685 -0.001487 0.004193 0.004193 -P 3.74685 9.63608 3.74685 0.004193 -0.001487 0.004193 -P 3.74685 3.74685 9.63608 0.004193 0.004193 -0.001487 -P 15.52227 9.65958 9.65958 -0.000855 0.000293 0.000293 -P 9.65958 15.52227 9.65958 0.000293 -0.000855 0.000293 -P 9.65958 9.65958 15.52227 0.000293 0.000293 -0.000855 -P 15.50651 6.72842 6.72842 0.000535 0.000288 0.000288 -P 12.58873 12.58873 3.79979 0.000823 0.000823 -0.001083 -P 12.58873 3.79979 12.58873 0.000823 -0.001083 0.000823 -P 6.72842 15.50651 6.72842 0.000288 0.000535 0.000288 -P 6.72842 6.72842 15.50651 0.000288 0.000288 0.000535 -P 3.79979 12.58873 12.58873 -0.001083 0.000823 0.000823 -P 9.65425 6.72701 0.87621 -0.000129 0.000382 -0.000274 -P 6.72701 9.65425 0.87621 0.000382 -0.000129 -0.000274 -P 9.65425 0.87621 6.72701 -0.000129 -0.000274 0.000382 -P 6.72701 0.87621 9.65425 0.000382 -0.000274 -0.000129 -P 0.87621 9.65425 6.72701 -0.000274 -0.000129 0.000382 -P 0.87621 6.72701 9.65425 -0.000274 0.000382 -0.000129 -P 3.80544 3.80544 3.80544 -0.000263 -0.000263 -0.000263 -P 15.51606 12.58726 6.729 -0.000291 0.000316 -0.000956 -P 12.58726 15.51606 6.729 0.000316 -0.000291 -0.000956 -P 15.51606 6.729 12.58726 -0.000291 -0.000956 0.000316 -P 12.58726 6.729 15.51606 0.000316 -0.000956 -0.000291 -P 6.729 15.51606 12.58726 -0.000956 -0.000291 0.000316 -P 6.729 12.58726 15.51606 -0.000956 0.000316 -0.000291 -P 15.50543 9.65135 3.80423 -0.000972 0.000552 0.000703 -P 15.50543 3.80423 9.65135 -0.000972 0.000703 0.000552 -P 9.65135 15.50543 3.80423 0.000552 -0.000972 0.000703 -P 9.65135 3.80423 15.50543 0.000552 0.000703 -0.000972 -P 3.80423 15.50543 9.65135 0.000703 -0.000972 0.000552 -P 3.80423 9.65135 15.50543 0.000703 0.000552 -0.000972 -P 12.58384 9.6553 0.88036 -0.00015 0.000319 -5.2e-5 -P 9.6553 12.58384 0.88036 0.000319 -0.00015 -5.2e-5 -P 12.58384 0.88036 9.6553 -0.00015 -5.2e-5 0.000319 -P 9.6553 0.88036 12.58384 0.000319 -5.2e-5 -0.00015 -P 0.88036 12.58384 9.6553 -5.2e-5 -0.00015 0.000319 -P 0.88036 9.6553 12.58384 -5.2e-5 0.000319 -0.00015 -P 6.72245 3.80341 0.87111 -0.000304 -0.000388 0.000377 -P 6.72245 0.87111 3.80341 -0.000304 0.000377 -0.000388 -P 3.80341 6.72245 0.87111 -0.000388 -0.000304 0.000377 -P 3.80341 0.87111 6.72245 -0.000388 0.000377 -0.000304 -P 0.87111 6.72245 3.80341 0.000377 -0.000304 -0.000388 -P 0.87111 3.80341 6.72245 0.000377 -0.000388 -0.000304 -P 15.52518 12.59347 12.59347 0.000936 -0.000226 -0.000226 -P 12.59347 15.52518 12.59347 -0.000226 0.000936 -0.000226 -P 12.59347 12.59347 15.52518 -0.000226 -0.000226 0.000936 -P 15.50592 3.79647 3.79647 0.000523 0.000356 0.000356 -P 3.79647 15.50592 3.79647 0.000356 0.000523 0.000356 -P 3.79647 3.79647 15.50592 0.000356 0.000356 0.000523 -P 12.58172 3.79934 0.87015 -0.00019 0.000395 -0.000779 -P 12.58172 0.87015 3.79934 -0.00019 -0.000779 0.000395 -P 3.79934 12.58172 0.87015 0.000395 -0.00019 -0.000779 -P 0.87015 12.58172 3.79934 -0.000779 -0.00019 0.000395 -P 3.79934 0.87015 12.58172 0.000395 -0.000779 -0.00019 -P 0.87015 3.79934 12.58172 -0.000779 0.000395 -0.00019 -P 15.53217 15.53217 9.64603 -0.002279 -0.002279 0.001583 -P 15.53217 9.64603 15.53217 -0.002279 0.001583 -0.002279 -P 9.64603 15.53217 15.53217 0.001583 -0.002279 -0.002279 -P 15.51495 6.72657 0.87446 -0.001599 -0.0009 0.000265 -P 15.51495 0.87446 6.72657 -0.001599 0.000265 -0.0009 -P 6.72657 15.51495 0.87446 -0.0009 -0.001599 0.000265 -P 0.87446 15.51495 6.72657 0.000265 -0.001599 -0.0009 -P 6.72657 0.87446 15.51495 -0.0009 0.000265 -0.001599 -P 0.87446 6.72657 15.51495 0.000265 -0.0009 -0.001599 -P 9.64557 0.863 0.863 -0.000106 0.00081 0.00081 -P 0.863 9.64557 0.863 0.00081 -0.000106 0.00081 -P 0.863 0.863 9.64557 0.00081 0.00081 -0.000106 -P 15.51219 15.51219 3.80476 -0.000473 -0.000473 -0.001127 -P 15.51219 3.80476 15.51219 -0.000473 -0.001127 -0.000473 -P 15.51433 12.58457 0.8803 -0.001043 0.000724 6.0e-6 -P 12.58457 15.51433 0.8803 0.000724 -0.001043 6.0e-6 -P 3.80476 15.51219 15.51219 -0.001127 -0.000473 -0.000473 -P 15.51433 0.8803 12.58457 -0.001043 6.0e-6 0.000724 -P 12.58457 0.8803 15.51433 0.000724 6.0e-6 -0.001043 -P 0.8803 15.51433 12.58457 6.0e-6 -0.001043 0.000724 -P 0.8803 12.58457 15.51433 6.0e-6 0.000724 -0.001043 -P 3.80161 0.87686 0.87686 -0.000918 -0.000126 -0.000126 -P 0.87686 3.80161 0.87686 -0.000126 -0.000918 -0.000126 -P 0.87686 0.87686 3.80161 -0.000126 -0.000126 -0.000918 -P 15.51418 15.51418 15.51418 0.000236 0.000236 0.000236 -P 15.51077 0.87639 0.87639 -1.0e-5 -0.000382 -0.000382 -P 0.87639 15.51077 0.87639 -0.000382 -1.0e-5 -0.000382 -P 0.87639 0.87639 15.51077 -0.000382 -0.000382 -1.0e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55762443 stress="-7.06275 0.56806 0.56806 0.56806 -7.06275 0.56806 0.56806 0.56806 -7.06275" pbc="T T T" -In 11.19371 8.19236 8.19236 -0.005689 -0.006927 -0.006927 -In 8.19236 11.19371 8.19236 -0.006927 -0.005689 -0.006927 -In 8.19236 8.19236 11.19371 -0.006927 -0.006927 -0.005689 -In 8.20384 8.20384 5.29267 -0.003875 -0.003875 0.000378 -In 8.20384 5.29267 8.20384 -0.003875 0.000378 -0.003875 -In 5.29267 8.20384 8.20384 0.000378 -0.003875 -0.003875 -In 11.34224 11.34224 11.34224 0.0021 0.0021 0.0021 -In 11.11936 11.11936 5.2467 0.002213 0.002213 -0.001189 -In 11.11936 5.2467 11.11936 0.002213 -0.001189 0.002213 -In 5.2467 11.11936 11.11936 -0.001189 0.002213 0.002213 -In 11.11563 5.18387 5.18387 0.005002 0.004106 0.004106 -In 5.18387 11.11563 5.18387 0.004106 0.005002 0.004106 -In 5.18387 5.18387 11.11563 0.004106 0.004106 0.005002 -In 5.26946 5.26946 5.26946 -0.001526 -0.001526 -0.001526 -In 14.06513 11.12321 8.20036 -0.00026 -0.000647 -0.001748 -In 14.06513 8.20036 11.12321 -0.00026 -0.001748 -0.000647 -In 11.12321 14.06513 8.20036 -0.000647 -0.00026 -0.001748 -In 11.12321 8.20036 14.06513 -0.000647 -0.001748 -0.00026 -In 8.20036 14.06513 11.12321 -0.001748 -0.00026 -0.000647 -In 8.20036 11.12321 14.06513 -0.001748 -0.000647 -0.00026 -In 14.03891 8.17982 5.25879 -0.000258 0.000345 0.00174 -In 14.03891 5.25879 8.17982 -0.000258 0.00174 0.000345 -In 8.17982 14.03891 5.25879 0.000345 -0.000258 0.00174 -In 5.25879 14.03891 8.17982 0.00174 -0.000258 0.000345 -In 8.17982 5.25879 14.03891 0.000345 0.00174 -0.000258 -In 5.25879 8.17982 14.03891 0.00174 0.000345 -0.000258 -In 11.12067 8.18603 2.34203 -0.001174 0.001323 -0.000431 -In 8.18603 11.12067 2.34203 0.001323 -0.001174 -0.000431 -In 11.12067 2.34203 8.18603 -0.001174 -0.000431 0.001323 -In 8.18603 2.34203 11.12067 0.001323 -0.000431 -0.001174 -In 2.34203 11.12067 8.18603 -0.000431 -0.001174 0.001323 -In 2.34203 8.18603 11.12067 -0.000431 0.001323 -0.001174 -In 8.18215 5.26727 2.33687 -0.000428 0.002242 -0.000783 -In 8.18215 2.33687 5.26727 -0.000428 -0.000783 0.002242 -In 5.26727 8.18215 2.33687 0.002242 -0.000428 -0.000783 -In 5.26727 2.33687 8.18215 0.002242 -0.000783 -0.000428 -In 2.33687 8.18215 5.26727 -0.000783 -0.000428 0.002242 -In 2.33687 5.26727 8.18215 -0.000783 0.002242 -0.000428 -In 14.09762 14.09762 11.13681 -0.001308 -0.001308 0.005958 -In 14.09762 11.13681 14.09762 -0.001308 0.005958 -0.001308 -In 11.13681 14.09762 14.09762 0.005958 -0.001308 -0.001308 -In 16.97693 8.18932 8.18932 -0.000849 0.000275 0.000275 -In 14.04945 14.04945 5.26747 -0.000331 -0.000331 -0.000597 -In 14.04945 5.26747 14.04945 -0.000331 -0.000597 -0.000331 -In 8.18932 16.97693 8.18932 0.000275 -0.000849 0.000275 -In 8.18932 8.18932 16.97693 0.000275 0.000275 -0.000849 -In 5.26747 14.04945 14.04945 -0.000597 -0.000331 -0.000331 -In 14.04945 11.11987 2.33968 -0.000768 9.0e-5 0.000411 -In 11.11987 14.04945 2.33968 9.0e-5 -0.000768 0.000411 -In 14.04945 2.33968 11.11987 -0.000768 0.000411 9.0e-5 -In 11.11987 2.33968 14.04945 9.0e-5 0.000411 -0.000768 -In 2.33968 14.04945 11.11987 0.000411 -0.000768 9.0e-5 -In 14.05197 5.26109 2.32807 -0.002301 -0.001213 0.002487 -In 2.33968 11.11987 14.04945 0.000411 9.0e-5 -0.000768 -In 14.05197 2.32807 5.26109 -0.002301 0.002487 -0.001213 -In 5.26109 14.05197 2.32807 -0.001213 -0.002301 0.002487 -In 2.32807 14.05197 5.26109 0.002487 -0.002301 -0.001213 -In 5.26109 2.32807 14.05197 -0.001213 0.002487 -0.002301 -In 2.32807 5.26109 14.05197 0.002487 -0.001213 -0.002301 -In 11.12347 2.30894 2.30894 0.002108 0.002055 0.002055 -In 2.30894 11.12347 2.30894 0.002055 0.002108 0.002055 -In 2.30894 2.30894 11.12347 0.002055 0.002055 0.002108 -In 5.26428 2.34014 2.34014 -0.000853 0.000217 0.000217 -In 2.34014 5.26428 2.34014 0.000217 -0.000853 0.000217 -In 2.34014 2.34014 5.26428 0.000217 0.000217 -0.000853 -In 16.9829 11.12606 11.12606 -0.000705 -0.001033 -0.001033 -In 11.12606 16.9829 11.12606 -0.001033 -0.000705 -0.001033 -In 11.12606 11.12606 16.9829 -0.001033 -0.001033 -0.000705 -In 16.97238 11.1156 5.26384 0.000488 -0.000297 0.000956 -In 16.97238 5.26384 11.1156 0.000488 0.000956 -0.000297 -In 11.1156 16.97238 5.26384 -0.000297 0.000488 0.000956 -In 11.1156 5.26384 16.97238 -0.000297 0.000956 0.000488 -In 5.26384 16.97238 11.1156 0.000956 0.000488 -0.000297 -In 16.96466 5.25997 5.25997 0.000175 0.001575 0.001575 -In 5.26384 11.1156 16.97238 0.000956 -0.000297 0.000488 -In 5.25997 16.96466 5.25997 0.001575 0.000175 0.001575 -In 5.25997 5.25997 16.96466 0.001575 0.001575 0.000175 -In 16.98241 14.04812 8.191 -0.000322 -0.001026 0.000368 -In 14.04812 16.98241 8.191 -0.001026 -0.000322 0.000368 -In 16.98241 8.191 14.04812 -0.000322 0.000368 -0.001026 -In 14.04812 8.191 16.98241 -0.001026 0.000368 -0.000322 -In 8.191 16.98241 14.04812 0.000368 -0.000322 -0.001026 -In 8.191 14.04812 16.98241 0.000368 -0.001026 -0.000322 -In 16.97212 8.18899 2.34226 -0.000529 -0.000487 0.000805 -In 16.97212 2.34226 8.18899 -0.000529 0.000805 -0.000487 -In 8.18899 16.97212 2.34226 -0.000487 -0.000529 0.000805 -In 2.34226 16.97212 8.18899 0.000805 -0.000529 -0.000487 -In 8.18899 2.34226 16.97212 -0.000487 0.000805 -0.000529 -In 2.34226 8.18899 16.97212 0.000805 -0.000487 -0.000529 -In 16.98633 14.05555 14.05555 -0.001742 0.000293 0.000293 -In 14.05555 16.98633 14.05555 0.000293 -0.001742 0.000293 -In 14.05555 14.05555 16.98633 0.000293 0.000293 -0.001742 -In 16.97379 14.05044 2.34177 0.001213 9.2e-5 -0.000605 -In 14.05044 16.97379 2.34177 9.2e-5 0.001213 -0.000605 -In 16.97379 2.34177 14.05044 0.001213 -0.000605 9.2e-5 -In 14.05044 2.34177 16.97379 9.2e-5 -0.000605 0.001213 -In 2.34177 16.97379 14.05044 -0.000605 0.001213 9.2e-5 -In 2.34177 14.05044 16.97379 -0.000605 9.2e-5 0.001213 -In 16.97564 2.33827 2.33827 -0.000453 -0.000261 -0.000261 -In 2.33827 16.97564 2.33827 -0.000261 -0.000453 -0.000261 -In 2.33827 2.33827 16.97564 -0.000261 -0.000261 -0.000453 -In 16.97921 16.97921 11.12523 0.000596 0.000596 0.002516 -In 16.97921 11.12523 16.97921 0.000596 0.002516 0.000596 -In 11.12523 16.97921 16.97921 0.002516 0.000596 0.000596 -In 16.97605 16.97605 5.26485 -0.000151 -0.000151 -0.001342 -In 16.97605 5.26485 16.97605 -0.000151 -0.001342 -0.000151 -In 5.26485 16.97605 16.97605 -0.001342 -0.000151 -0.000151 -In 16.97663 16.97663 16.97663 0.000384 0.000384 0.000384 -P 8.584 8.584 8.584 0.000147 0.000147 0.000147 -P 9.88612 9.88612 9.88612 0.023447 0.023447 0.023447 -P 9.7266 6.66684 6.66684 -0.012893 0.004081 0.004081 -P 6.66684 9.7266 6.66684 0.004081 -0.012893 0.004081 -P 6.66684 6.66684 9.7266 0.004081 0.004081 -0.012893 -P 12.59656 9.68303 6.71949 -0.005992 -0.002757 0.004996 -P 12.59656 6.71949 9.68303 -0.005992 0.004996 -0.002757 -P 9.68303 12.59656 6.71949 -0.002757 -0.005992 0.004996 -P 9.68303 6.71949 12.59656 -0.002757 0.004996 -0.005992 -P 6.71949 12.59656 9.68303 0.004996 -0.005992 -0.002757 -P 6.71949 9.68303 12.59656 0.004996 -0.002757 -0.005992 -P 9.65477 9.65477 3.79967 -0.000276 -0.000276 0.001234 -P 9.65477 3.79967 9.65477 -0.000276 0.001234 -0.000276 -P 3.79967 9.65477 9.65477 0.001234 -0.000276 -0.000276 -P 6.73721 6.73721 3.81396 -0.001068 -0.001068 -0.001779 -P 6.73721 3.81396 6.73721 -0.001068 -0.001779 -0.001068 -P 3.81396 6.73721 6.73721 -0.001779 -0.001068 -0.001068 -P 12.64907 12.64907 9.65241 -0.002465 -0.002465 -0.001218 -P 12.64907 9.65241 12.64907 -0.002465 -0.001218 -0.002465 -P 9.65241 12.64907 12.64907 -0.001218 -0.002465 -0.002465 -P 12.58621 6.71128 3.78968 -0.001128 0.002189 0.000773 -P 12.58621 3.78968 6.71128 -0.001128 0.000773 0.002189 -P 6.71128 12.58621 3.78968 0.002189 -0.001128 0.000773 -P 3.78968 12.58621 6.71128 0.000773 -0.001128 0.002189 -P 6.71128 3.78968 12.58621 0.002189 0.000773 -0.001128 -P 3.78968 6.71128 12.58621 0.000773 0.002189 -0.001128 -P 9.63607 3.74687 3.74687 -0.001293 0.004 0.004 -P 3.74687 9.63607 3.74687 0.004 -0.001293 0.004 -P 3.74687 3.74687 9.63607 0.004 0.004 -0.001293 -P 15.52227 9.65958 9.65958 -0.000876 0.000335 0.000335 -P 9.65958 15.52227 9.65958 0.000335 -0.000876 0.000335 -P 9.65958 9.65958 15.52227 0.000335 0.000335 -0.000876 -P 15.50651 6.72842 6.72842 0.000518 0.000299 0.000299 -P 12.58873 12.58873 3.79979 0.000903 0.000903 -0.001131 -P 12.58873 3.79979 12.58873 0.000903 -0.001131 0.000903 -P 6.72842 15.50651 6.72842 0.000299 0.000518 0.000299 -P 6.72842 6.72842 15.50651 0.000299 0.000299 0.000518 -P 3.79979 12.58873 12.58873 -0.001131 0.000903 0.000903 -P 9.65424 6.72701 0.87621 -6.9e-5 0.000403 -0.000345 -P 6.72701 9.65424 0.87621 0.000403 -6.9e-5 -0.000345 -P 9.65424 0.87621 6.72701 -6.9e-5 -0.000345 0.000403 -P 6.72701 0.87621 9.65424 0.000403 -0.000345 -6.9e-5 -P 0.87621 9.65424 6.72701 -0.000345 -6.9e-5 0.000403 -P 0.87621 6.72701 9.65424 -0.000345 0.000403 -6.9e-5 -P 3.80544 3.80544 3.80544 -0.000341 -0.000341 -0.000341 -P 15.51606 12.58726 6.729 -0.000282 0.000352 -0.000937 -P 12.58726 15.51606 6.729 0.000352 -0.000282 -0.000937 -P 15.51606 6.729 12.58726 -0.000282 -0.000937 0.000352 -P 12.58726 6.729 15.51606 0.000352 -0.000937 -0.000282 -P 6.729 15.51606 12.58726 -0.000937 -0.000282 0.000352 -P 6.729 12.58726 15.51606 -0.000937 0.000352 -0.000282 -P 15.50542 9.65135 3.80424 -0.000936 0.000597 0.000702 -P 15.50542 3.80424 9.65135 -0.000936 0.000702 0.000597 -P 9.65135 15.50542 3.80424 0.000597 -0.000936 0.000702 -P 9.65135 3.80424 15.50542 0.000597 0.000702 -0.000936 -P 3.80424 15.50542 9.65135 0.000702 -0.000936 0.000597 -P 3.80424 9.65135 15.50542 0.000702 0.000597 -0.000936 -P 12.58384 9.6553 0.88037 -0.000108 0.000368 -0.000107 -P 9.6553 12.58384 0.88037 0.000368 -0.000108 -0.000107 -P 12.58384 0.88037 9.6553 -0.000108 -0.000107 0.000368 -P 9.6553 0.88037 12.58384 0.000368 -0.000107 -0.000108 -P 0.88037 12.58384 9.6553 -0.000107 -0.000108 0.000368 -P 0.88037 9.6553 12.58384 -0.000107 0.000368 -0.000108 -P 6.72245 3.80341 0.87111 -0.000292 -0.000371 0.000346 -P 6.72245 0.87111 3.80341 -0.000292 0.000346 -0.000371 -P 3.80341 6.72245 0.87111 -0.000371 -0.000292 0.000346 -P 3.80341 0.87111 6.72245 -0.000371 0.000346 -0.000292 -P 0.87111 6.72245 3.80341 0.000346 -0.000292 -0.000371 -P 0.87111 3.80341 6.72245 0.000346 -0.000371 -0.000292 -P 15.52518 12.59346 12.59346 0.000979 -0.000182 -0.000182 -P 12.59346 15.52518 12.59346 -0.000182 0.000979 -0.000182 -P 12.59346 12.59346 15.52518 -0.000182 -0.000182 0.000979 -P 15.50592 3.79647 3.79647 0.000548 0.000342 0.000342 -P 3.79647 15.50592 3.79647 0.000342 0.000548 0.000342 -P 3.79647 3.79647 15.50592 0.000342 0.000342 0.000548 -P 12.58172 3.79934 0.87015 -0.00011 0.000371 -0.000824 -P 12.58172 0.87015 3.79934 -0.00011 -0.000824 0.000371 -P 3.79934 12.58172 0.87015 0.000371 -0.00011 -0.000824 -P 0.87015 12.58172 3.79934 -0.000824 -0.00011 0.000371 -P 3.79934 0.87015 12.58172 0.000371 -0.000824 -0.00011 -P 0.87015 3.79934 12.58172 -0.000824 0.000371 -0.00011 -P 15.53216 15.53216 9.64602 -0.002305 -0.002305 0.001769 -P 15.53216 9.64602 15.53216 -0.002305 0.001769 -0.002305 -P 9.64602 15.53216 15.53216 0.001769 -0.002305 -0.002305 -P 15.51495 6.72657 0.87446 -0.001621 -0.000952 0.000281 -P 15.51495 0.87446 6.72657 -0.001621 0.000281 -0.000952 -P 6.72657 15.51495 0.87446 -0.000952 -0.001621 0.000281 -P 0.87446 15.51495 6.72657 0.000281 -0.001621 -0.000952 -P 6.72657 0.87446 15.51495 -0.000952 0.000281 -0.001621 -P 0.87446 6.72657 15.51495 0.000281 -0.000952 -0.001621 -P 9.64557 0.863 0.863 4.4e-5 0.00081 0.00081 -P 0.863 9.64557 0.863 0.00081 4.4e-5 0.00081 -P 0.863 0.863 9.64557 0.00081 0.00081 4.4e-5 -P 15.51219 15.51219 3.80476 -0.00047 -0.00047 -0.001183 -P 15.51219 3.80476 15.51219 -0.00047 -0.001183 -0.00047 -P 15.51433 12.58457 0.8803 -0.001063 0.000802 1.5e-5 -P 12.58457 15.51433 0.8803 0.000802 -0.001063 1.5e-5 -P 3.80476 15.51219 15.51219 -0.001183 -0.00047 -0.00047 -P 15.51433 0.8803 12.58457 -0.001063 1.5e-5 0.000802 -P 12.58457 0.8803 15.51433 0.000802 1.5e-5 -0.001063 -P 0.8803 15.51433 12.58457 1.5e-5 -0.001063 0.000802 -P 0.8803 12.58457 15.51433 1.5e-5 0.000802 -0.001063 -P 3.80161 0.87686 0.87686 -0.000961 -0.000121 -0.000121 -P 0.87686 3.80161 0.87686 -0.000121 -0.000961 -0.000121 -P 0.87686 0.87686 3.80161 -0.000121 -0.000121 -0.000961 -P 15.51418 15.51418 15.51418 0.000243 0.000243 0.000243 -P 15.51077 0.87639 0.87639 3.4e-5 -0.000391 -0.000391 -P 0.87639 15.51077 0.87639 -0.000391 3.4e-5 -0.000391 -P 0.87639 0.87639 15.51077 -0.000391 -0.000391 3.4e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55778946 stress="-7.06278 0.56553 0.56553 0.56553 -7.06278 0.56553 0.56553 0.56553 -7.06278" pbc="T T T" -In 11.19328 8.19203 8.19203 -0.005988 -0.00441 -0.00441 -In 8.19203 11.19328 8.19203 -0.00441 -0.005988 -0.00441 -In 8.19203 8.19203 11.19328 -0.00441 -0.00441 -0.005988 -In 8.20363 8.20363 5.29271 -0.00307 -0.00307 -0.002783 -In 8.20363 5.29271 8.20363 -0.00307 -0.002783 -0.00307 -In 5.29271 8.20363 8.20363 -0.002783 -0.00307 -0.00307 -In 11.34248 11.34248 11.34248 0.003907 0.003907 0.003907 -In 11.11949 11.11949 5.24662 0.001348 0.001348 -0.000145 -In 11.11949 5.24662 11.11949 0.001348 -0.000145 0.001348 -In 5.24662 11.11949 11.11949 -0.000145 0.001348 0.001348 -In 11.11599 5.18401 5.18401 -0.000298 0.006345 0.006345 -In 5.18401 11.11599 5.18401 0.006345 -0.000298 0.006345 -In 5.18401 5.18401 11.11599 0.006345 0.006345 -0.000298 -In 5.26937 5.26937 5.26937 -0.0011 -0.0011 -0.0011 -In 14.06512 11.12319 8.20028 -0.000966 -0.000995 -0.001445 -In 14.06512 8.20028 11.12319 -0.000966 -0.001445 -0.000995 -In 11.12319 14.06512 8.20028 -0.000995 -0.000966 -0.001445 -In 11.12319 8.20028 14.06512 -0.000995 -0.001445 -0.000966 -In 8.20028 14.06512 11.12319 -0.001445 -0.000966 -0.000995 -In 8.20028 11.12319 14.06512 -0.001445 -0.000995 -0.000966 -In 14.0389 8.17985 5.25888 -0.001016 0.00133 0.002354 -In 14.0389 5.25888 8.17985 -0.001016 0.002354 0.00133 -In 8.17985 14.0389 5.25888 0.00133 -0.001016 0.002354 -In 5.25888 14.0389 8.17985 0.002354 -0.001016 0.00133 -In 8.17985 5.25888 14.0389 0.00133 0.002354 -0.001016 -In 5.25888 8.17985 14.0389 0.002354 0.00133 -0.001016 -In 11.12062 8.1861 2.34199 -0.001508 0.001448 -0.000208 -In 8.1861 11.12062 2.34199 0.001448 -0.001508 -0.000208 -In 11.12062 2.34199 8.1861 -0.001508 -0.000208 0.001448 -In 8.1861 2.34199 11.12062 0.001448 -0.000208 -0.001508 -In 2.34199 11.12062 8.1861 -0.000208 -0.001508 0.001448 -In 2.34199 8.1861 11.12062 -0.000208 0.001448 -0.001508 -In 8.18214 5.26739 2.33682 -0.000134 0.001143 -0.000501 -In 8.18214 2.33682 5.26739 -0.000134 -0.000501 0.001143 -In 5.26739 8.18214 2.33682 0.001143 -0.000134 -0.000501 -In 5.26739 2.33682 8.18214 0.001143 -0.000501 -0.000134 -In 2.33682 8.18214 5.26739 -0.000501 -0.000134 0.001143 -In 2.33682 5.26739 8.18214 -0.000501 0.001143 -0.000134 -In 14.09755 14.09755 11.13717 -0.00186 -0.00186 0.002369 -In 14.09755 11.13717 14.09755 -0.00186 0.002369 -0.00186 -In 11.13717 14.09755 14.09755 0.002369 -0.00186 -0.00186 -In 16.97687 8.18933 8.18933 -0.000777 0.000566 0.000566 -In 14.04944 14.04944 5.26744 -2.8e-5 -2.8e-5 -0.000726 -In 14.04944 5.26744 14.04944 -2.8e-5 -0.000726 -2.8e-5 -In 8.18933 16.97687 8.18933 0.000566 -0.000777 0.000566 -In 8.18933 8.18933 16.97687 0.000566 0.000566 -0.000777 -In 5.26744 14.04944 14.04944 -0.000726 -2.8e-5 -2.8e-5 -In 14.04941 11.11988 2.3397 -0.000358 -0.000135 0.000115 -In 11.11988 14.04941 2.3397 -0.000135 -0.000358 0.000115 -In 14.04941 2.3397 11.11988 -0.000358 0.000115 -0.000135 -In 11.11988 2.3397 14.04941 -0.000135 0.000115 -0.000358 -In 2.3397 14.04941 11.11988 0.000115 -0.000358 -0.000135 -In 14.05185 5.261 2.3282 -0.001937 -0.000373 0.002077 -In 2.3397 11.11988 14.04941 0.000115 -0.000135 -0.000358 -In 14.05185 2.3282 5.261 -0.001937 0.002077 -0.000373 -In 5.261 14.05185 2.3282 -0.000373 -0.001937 0.002077 -In 2.3282 14.05185 5.261 0.002077 -0.001937 -0.000373 -In 5.261 2.3282 14.05185 -0.000373 0.002077 -0.001937 -In 2.3282 5.261 14.05185 0.002077 -0.000373 -0.001937 -In 11.12363 2.30903 2.30903 -0.000503 0.002648 0.002648 -In 2.30903 11.12363 2.30903 0.002648 -0.000503 0.002648 -In 2.30903 2.30903 11.12363 0.002648 0.002648 -0.000503 -In 5.26423 2.34014 2.34014 -0.000742 1.8e-5 1.8e-5 -In 2.34014 5.26423 2.34014 1.8e-5 -0.000742 1.8e-5 -In 2.34014 2.34014 5.26423 1.8e-5 1.8e-5 -0.000742 -In 16.98285 11.12601 11.12601 -0.000305 -0.001118 -0.001118 -In 11.12601 16.98285 11.12601 -0.001118 -0.000305 -0.001118 -In 11.12601 11.12601 16.98285 -0.001118 -0.001118 -0.000305 -In 16.97241 11.1156 5.26389 0.000151 -0.000498 0.000723 -In 16.97241 5.26389 11.1156 0.000151 0.000723 -0.000498 -In 11.1156 16.97241 5.26389 -0.000498 0.000151 0.000723 -In 11.1156 5.26389 16.97241 -0.000498 0.000723 0.000151 -In 5.26389 16.97241 11.1156 0.000723 0.000151 -0.000498 -In 16.96466 5.26006 5.26006 0.000537 0.001097 0.001097 -In 5.26389 11.1156 16.97241 0.000723 -0.000498 0.000151 -In 5.26006 16.96466 5.26006 0.001097 0.000537 0.001097 -In 5.26006 5.26006 16.96466 0.001097 0.001097 0.000537 -In 16.98239 14.04807 8.19102 -0.000565 -0.000398 0.000519 -In 14.04807 16.98239 8.19102 -0.000398 -0.000565 0.000519 -In 16.98239 8.19102 14.04807 -0.000565 0.000519 -0.000398 -In 14.04807 8.19102 16.98239 -0.000398 0.000519 -0.000565 -In 8.19102 16.98239 14.04807 0.000519 -0.000565 -0.000398 -In 8.19102 14.04807 16.98239 0.000519 -0.000398 -0.000565 -In 16.9721 8.18896 2.3423 -0.000723 -0.000351 0.000383 -In 16.9721 2.3423 8.18896 -0.000723 0.000383 -0.000351 -In 8.18896 16.9721 2.3423 -0.000351 -0.000723 0.000383 -In 2.3423 16.9721 8.18896 0.000383 -0.000723 -0.000351 -In 8.18896 2.3423 16.9721 -0.000351 0.000383 -0.000723 -In 2.3423 8.18896 16.9721 0.000383 -0.000351 -0.000723 -In 16.98623 14.05557 14.05557 -0.001026 0.00024 0.00024 -In 14.05557 16.98623 14.05557 0.00024 -0.001026 0.00024 -In 14.05557 14.05557 16.98623 0.00024 0.00024 -0.001026 -In 16.97387 14.05045 2.34173 0.000527 -8.8e-5 -0.00038 -In 14.05045 16.97387 2.34173 -8.8e-5 0.000527 -0.00038 -In 16.97387 2.34173 14.05045 0.000527 -0.00038 -8.8e-5 -In 14.05045 2.34173 16.97387 -8.8e-5 -0.00038 0.000527 -In 2.34173 16.97387 14.05045 -0.00038 0.000527 -8.8e-5 -In 2.34173 14.05045 16.97387 -0.00038 -8.8e-5 0.000527 -In 16.97561 2.33825 2.33825 -0.000427 -0.000123 -0.000123 -In 2.33825 16.97561 2.33825 -0.000123 -0.000427 -0.000123 -In 2.33825 2.33825 16.97561 -0.000123 -0.000123 -0.000427 -In 16.97924 16.97924 11.1254 0.000207 0.000207 0.000766 -In 16.97924 11.1254 16.97924 0.000207 0.000766 0.000207 -In 11.1254 16.97924 16.97924 0.000766 0.000207 0.000207 -In 16.97604 16.97604 5.26477 -0.000317 -0.000317 -0.000684 -In 16.97604 5.26477 16.97604 -0.000317 -0.000684 -0.000317 -In 5.26477 16.97604 16.97604 -0.000684 -0.000317 -0.000317 -In 16.97665 16.97665 16.97665 0.000274 0.000274 0.000274 -P 8.58431 8.58431 8.58431 0.005291 0.005291 0.005291 -P 9.88694 9.88694 9.88694 0.01391 0.01391 0.01391 -P 9.72583 6.66714 6.66714 -0.006226 -0.001561 -0.001561 -P 6.66714 9.72583 6.66714 -0.001561 -0.006226 -0.001561 -P 6.66714 6.66714 9.72583 -0.001561 -0.001561 -0.006226 -P 12.59625 9.68288 6.71975 -0.004153 -0.00222 0.00275 -P 12.59625 6.71975 9.68288 -0.004153 0.00275 -0.00222 -P 9.68288 12.59625 6.71975 -0.00222 -0.004153 0.00275 -P 9.68288 6.71975 12.59625 -0.00222 0.00275 -0.004153 -P 6.71975 12.59625 9.68288 0.00275 -0.004153 -0.00222 -P 6.71975 9.68288 12.59625 0.00275 -0.00222 -0.004153 -P 9.65475 9.65475 3.79974 -0.000725 -0.000725 0.001794 -P 9.65475 3.79974 9.65475 -0.000725 0.001794 -0.000725 -P 3.79974 9.65475 9.65475 0.001794 -0.000725 -0.000725 -P 6.73716 6.73716 3.81387 -0.001336 -0.001336 -0.001253 -P 6.73716 3.81387 6.73716 -0.001336 -0.001253 -0.001336 -P 3.81387 6.73716 6.73716 -0.001253 -0.001336 -0.001336 -P 12.64892 12.64892 9.65233 0.000265 0.000265 -0.000219 -P 12.64892 9.65233 12.64892 0.000265 -0.000219 0.000265 -P 9.65233 12.64892 12.64892 -0.000219 0.000265 0.000265 -P 12.58611 6.71139 3.78975 -5.5e-5 0.002425 0.000149 -P 12.58611 3.78975 6.71139 -5.5e-5 0.000149 0.002425 -P 6.71139 12.58611 3.78975 0.002425 -5.5e-5 0.000149 -P 3.78975 12.58611 6.71139 0.000149 -5.5e-5 0.002425 -P 6.71139 3.78975 12.58611 0.002425 0.000149 -5.5e-5 -P 3.78975 6.71139 12.58611 0.000149 0.002425 -5.5e-5 -P 9.63598 3.74712 3.74712 0.000486 0.002901 0.002901 -P 3.74712 9.63598 3.74712 0.002901 0.000486 0.002901 -P 3.74712 3.74712 9.63598 0.002901 0.002901 0.000486 -P 15.52223 9.65959 9.65959 -0.000936 8.5e-5 8.5e-5 -P 9.65959 15.52223 9.65959 8.5e-5 -0.000936 8.5e-5 -P 9.65959 9.65959 15.52223 8.5e-5 8.5e-5 -0.000936 -P 15.50654 6.72844 6.72844 0.000101 0.000389 0.000389 -P 12.58877 12.58877 3.79974 0.000943 0.000943 -0.000948 -P 12.58877 3.79974 12.58877 0.000943 -0.000948 0.000943 -P 6.72844 15.50654 6.72844 0.000389 0.000101 0.000389 -P 6.72844 6.72844 15.50654 0.000389 0.000389 0.000101 -P 3.79974 12.58877 12.58877 -0.000948 0.000943 0.000943 -P 9.65423 6.72702 0.87621 7.8e-5 0.00072 -0.000614 -P 6.72702 9.65423 0.87621 0.00072 7.8e-5 -0.000614 -P 9.65423 0.87621 6.72702 7.8e-5 -0.000614 0.00072 -P 6.72702 0.87621 9.65423 0.00072 -0.000614 7.8e-5 -P 0.87621 9.65423 6.72702 -0.000614 7.8e-5 0.00072 -P 0.87621 6.72702 9.65423 -0.000614 0.00072 7.8e-5 -P 3.80544 3.80544 3.80544 -0.000776 -0.000776 -0.000776 -P 15.51605 12.58728 6.72895 -0.000357 2.5e-5 -0.000753 -P 12.58728 15.51605 6.72895 2.5e-5 -0.000357 -0.000753 -P 15.51605 6.72895 12.58728 -0.000357 -0.000753 2.5e-5 -P 12.58728 6.72895 15.51605 2.5e-5 -0.000753 -0.000357 -P 6.72895 15.51605 12.58728 -0.000753 -0.000357 2.5e-5 -P 6.72895 12.58728 15.51605 -0.000753 2.5e-5 -0.000357 -P 15.50537 9.65137 3.80427 -0.000599 0.000505 0.000736 -P 15.50537 3.80427 9.65137 -0.000599 0.000736 0.000505 -P 9.65137 15.50537 3.80427 0.000505 -0.000599 0.000736 -P 9.65137 3.80427 15.50537 0.000505 0.000736 -0.000599 -P 3.80427 15.50537 9.65137 0.000736 -0.000599 0.000505 -P 3.80427 9.65137 15.50537 0.000736 0.000505 -0.000599 -P 12.58382 9.65532 0.88037 -0.0002 0.000475 -0.000255 -P 9.65532 12.58382 0.88037 0.000475 -0.0002 -0.000255 -P 12.58382 0.88037 9.65532 -0.0002 -0.000255 0.000475 -P 9.65532 0.88037 12.58382 0.000475 -0.000255 -0.0002 -P 0.88037 12.58382 9.65532 -0.000255 -0.0002 0.000475 -P 0.88037 9.65532 12.58382 -0.000255 0.000475 -0.0002 -P 6.72243 3.80339 0.87113 -0.000198 1.9e-5 0.00024 -P 6.72243 0.87113 3.80339 -0.000198 0.00024 1.9e-5 -P 3.80339 6.72243 0.87113 1.9e-5 -0.000198 0.00024 -P 3.80339 0.87113 6.72243 1.9e-5 0.00024 -0.000198 -P 0.87113 6.72243 3.80339 0.00024 -0.000198 1.9e-5 -P 0.87113 3.80339 6.72243 0.00024 1.9e-5 -0.000198 -P 15.52522 12.59345 12.59345 0.00146 -6.6e-5 -6.6e-5 -P 12.59345 15.52522 12.59345 -6.6e-5 0.00146 -6.6e-5 -P 12.59345 12.59345 15.52522 -6.6e-5 -6.6e-5 0.00146 -P 15.50594 3.79649 3.79649 0.00067 0.000461 0.000461 -P 3.79649 15.50594 3.79649 0.000461 0.00067 0.000461 -P 3.79649 3.79649 15.50594 0.000461 0.000461 0.00067 -P 12.5817 3.79936 0.87012 0.000104 0.00031 -0.000655 -P 12.5817 0.87012 3.79936 0.000104 -0.000655 0.00031 -P 3.79936 12.5817 0.87012 0.00031 0.000104 -0.000655 -P 0.87012 12.5817 3.79936 -0.000655 0.000104 0.00031 -P 3.79936 0.87012 12.5817 0.00031 -0.000655 0.000104 -P 0.87012 3.79936 12.5817 -0.000655 0.00031 0.000104 -P 15.53205 15.53205 9.64609 -0.001616 -0.001616 0.002614 -P 15.53205 9.64609 15.53205 -0.001616 0.002614 -0.001616 -P 9.64609 15.53205 15.53205 0.002614 -0.001616 -0.001616 -P 15.51487 6.72652 0.87448 -0.001575 -0.001114 0.000464 -P 15.51487 0.87448 6.72652 -0.001575 0.000464 -0.001114 -P 6.72652 15.51487 0.87448 -0.001114 -0.001575 0.000464 -P 0.87448 15.51487 6.72652 0.000464 -0.001575 -0.001114 -P 6.72652 0.87448 15.51487 -0.001114 0.000464 -0.001575 -P 0.87448 6.72652 15.51487 0.000464 -0.001114 -0.001575 -P 9.64555 0.86304 0.86304 0.000837 0.000859 0.000859 -P 0.86304 9.64555 0.86304 0.000859 0.000837 0.000859 -P 0.86304 0.86304 9.64555 0.000859 0.000859 0.000837 -P 15.51216 15.51216 3.80471 -0.000328 -0.000328 -0.001283 -P 15.51216 3.80471 15.51216 -0.000328 -0.001283 -0.000328 -P 15.51428 12.5846 0.8803 -0.000928 0.000987 0.000195 -P 12.5846 15.51428 0.8803 0.000987 -0.000928 0.000195 -P 3.80471 15.51216 15.51216 -0.001283 -0.000328 -0.000328 -P 15.51428 0.8803 12.5846 -0.000928 0.000195 0.000987 -P 12.5846 0.8803 15.51428 0.000987 0.000195 -0.000928 -P 0.8803 15.51428 12.5846 0.000195 -0.000928 0.000987 -P 0.8803 12.5846 15.51428 0.000195 0.000987 -0.000928 -P 3.80156 0.87685 0.87685 -0.000896 -3.7e-5 -3.7e-5 -P 0.87685 3.80156 0.87685 -3.7e-5 -0.000896 -3.7e-5 -P 0.87685 0.87685 3.80156 -3.7e-5 -3.7e-5 -0.000896 -P 15.51419 15.51419 15.51419 0.000357 0.000357 0.000357 -P 15.51077 0.87637 0.87637 0.000262 -0.000267 -0.000267 -P 0.87637 15.51077 0.87637 -0.000267 0.000262 -0.000267 -P 0.87637 0.87637 15.51077 -0.000267 -0.000267 0.000262 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55788076 stress="-7.06305 0.56141 0.56141 0.56141 -7.06305 0.56141 0.56141 0.56141 -7.06305" pbc="T T T" -In 11.19258 8.1915 8.1915 -0.006122 -0.000159 -0.000159 -In 8.1915 11.19258 8.1915 -0.000159 -0.006122 -0.000159 -In 8.1915 8.1915 11.19258 -0.000159 -0.000159 -0.006122 -In 8.2033 8.2033 5.29276 -0.001577 -0.001577 -0.007752 -In 8.2033 5.29276 8.2033 -0.001577 -0.007752 -0.001577 -In 5.29276 8.2033 8.2033 -0.007752 -0.001577 -0.001577 -In 11.34287 11.34287 11.34287 0.00649 0.00649 0.00649 -In 11.11969 11.11969 5.24651 -0.000184 -0.000184 0.001632 -In 11.11969 5.24651 11.11969 -0.000184 0.001632 -0.000184 -In 5.24651 11.11969 11.11969 0.001632 -0.000184 -0.000184 -In 11.11657 5.18423 5.18423 -0.009106 0.009806 0.009806 -In 5.18423 11.11657 5.18423 0.009806 -0.009106 0.009806 -In 5.18423 5.18423 11.11657 0.009806 0.009806 -0.009106 -In 5.26922 5.26922 5.26922 -0.000242 -0.000242 -0.000242 -In 14.0651 11.12317 8.20014 -0.002075 -0.001621 -0.000817 -In 14.0651 8.20014 11.12317 -0.002075 -0.000817 -0.001621 -In 11.12317 14.0651 8.20014 -0.001621 -0.002075 -0.000817 -In 11.12317 8.20014 14.0651 -0.001621 -0.000817 -0.002075 -In 8.20014 14.0651 11.12317 -0.000817 -0.002075 -0.001621 -In 8.20014 11.12317 14.0651 -0.000817 -0.001621 -0.002075 -In 14.0389 8.17988 5.25902 -0.002286 0.002852 0.003185 -In 14.0389 5.25902 8.17988 -0.002286 0.003185 0.002852 -In 8.17988 14.0389 5.25902 0.002852 -0.002286 0.003185 -In 5.25902 14.0389 8.17988 0.003185 -0.002286 0.002852 -In 8.17988 5.25902 14.0389 0.002852 0.003185 -0.002286 -In 5.25902 8.17988 14.0389 0.003185 0.002852 -0.002286 -In 11.12054 8.18621 2.34194 -0.002033 0.00156 0.000256 -In 8.18621 11.12054 2.34194 0.00156 -0.002033 0.000256 -In 11.12054 2.34194 8.18621 -0.002033 0.000256 0.00156 -In 8.18621 2.34194 11.12054 0.00156 0.000256 -0.002033 -In 2.34194 11.12054 8.18621 0.000256 -0.002033 0.00156 -In 2.34194 8.18621 11.12054 0.000256 0.00156 -0.002033 -In 8.18212 5.26758 2.33673 0.000332 -0.000759 5.6e-5 -In 8.18212 2.33673 5.26758 0.000332 5.6e-5 -0.000759 -In 5.26758 8.18212 2.33673 -0.000759 0.000332 5.6e-5 -In 5.26758 2.33673 8.18212 -0.000759 5.6e-5 0.000332 -In 2.33673 8.18212 5.26758 5.6e-5 0.000332 -0.000759 -In 2.33673 5.26758 8.18212 5.6e-5 -0.000759 0.000332 -In 14.09743 14.09743 11.13775 -0.002686 -0.002686 -0.003732 -In 14.09743 11.13775 14.09743 -0.002686 -0.003732 -0.002686 -In 11.13775 14.09743 14.09743 -0.003732 -0.002686 -0.002686 -In 16.97678 8.18936 8.18936 -0.000444 0.000965 0.000965 -In 14.04941 14.04941 5.2674 0.000483 0.000483 -0.00087 -In 14.04941 5.2674 14.04941 0.000483 -0.00087 0.000483 -In 8.18936 16.97678 8.18936 0.000965 -0.000444 0.000965 -In 8.18936 8.18936 16.97678 0.000965 0.000965 -0.000444 -In 5.2674 14.04941 14.04941 -0.00087 0.000483 0.000483 -In 14.04935 11.1199 2.33973 0.000346 -0.000517 -0.000367 -In 11.1199 14.04935 2.33973 -0.000517 0.000346 -0.000367 -In 14.04935 2.33973 11.1199 0.000346 -0.000367 -0.000517 -In 11.1199 2.33973 14.04935 -0.000517 -0.000367 0.000346 -In 2.33973 14.04935 11.1199 -0.000367 0.000346 -0.000517 -In 14.05165 5.26086 2.3284 -0.001262 0.001066 0.001337 -In 2.33973 11.1199 14.04935 -0.000367 -0.000517 0.000346 -In 14.05165 2.3284 5.26086 -0.001262 0.001337 0.001066 -In 5.26086 14.05165 2.3284 0.001066 -0.001262 0.001337 -In 2.3284 14.05165 5.26086 0.001337 -0.001262 0.001066 -In 5.26086 2.3284 14.05165 0.001066 0.001337 -0.001262 -In 2.3284 5.26086 14.05165 0.001337 0.001066 -0.001262 -In 11.12389 2.30918 2.30918 -0.004861 0.003515 0.003515 -In 2.30918 11.12389 2.30918 0.003515 -0.004861 0.003515 -In 2.30918 2.30918 11.12389 0.003515 0.003515 -0.004861 -In 5.26416 2.34016 2.34016 -0.000429 -0.000298 -0.000298 -In 2.34016 5.26416 2.34016 -0.000298 -0.000429 -0.000298 -In 2.34016 2.34016 5.26416 -0.000298 -0.000298 -0.000429 -In 16.98277 11.12594 11.12594 0.000396 -0.001213 -0.001213 -In 11.12594 16.98277 11.12594 -0.001213 0.000396 -0.001213 -In 11.12594 11.12594 16.98277 -0.001213 -0.001213 0.000396 -In 16.97245 11.1156 5.26397 -0.000448 -0.000893 0.000274 -In 16.97245 5.26397 11.1156 -0.000448 0.000274 -0.000893 -In 11.1156 16.97245 5.26397 -0.000893 -0.000448 0.000274 -In 11.1156 5.26397 16.97245 -0.000893 0.000274 -0.000448 -In 5.26397 16.97245 11.1156 0.000274 -0.000448 -0.000893 -In 16.96466 5.2602 5.2602 0.001184 0.000205 0.000205 -In 5.26397 11.1156 16.97245 0.000274 -0.000893 -0.000448 -In 5.2602 16.96466 5.2602 0.000205 0.001184 0.000205 -In 5.2602 5.2602 16.96466 0.000205 0.000205 0.001184 -In 16.98236 14.04798 8.19105 -0.000889 0.000739 0.000699 -In 14.04798 16.98236 8.19105 0.000739 -0.000889 0.000699 -In 16.98236 8.19105 14.04798 -0.000889 0.000699 0.000739 -In 14.04798 8.19105 16.98236 0.000739 0.000699 -0.000889 -In 8.19105 16.98236 14.04798 0.000699 -0.000889 0.000739 -In 8.19105 14.04798 16.98236 0.000699 0.000739 -0.000889 -In 16.97205 8.18893 2.34236 -0.000979 -0.00011 -0.000367 -In 16.97205 2.34236 8.18893 -0.000979 -0.000367 -0.00011 -In 8.18893 16.97205 2.34236 -0.00011 -0.000979 -0.000367 -In 2.34236 16.97205 8.18893 -0.000367 -0.000979 -0.00011 -In 8.18893 2.34236 16.97205 -0.00011 -0.000367 -0.000979 -In 2.34236 8.18893 16.97205 -0.000367 -0.00011 -0.000979 -In 16.98606 14.0556 14.0556 0.000258 0.00017 0.00017 -In 14.0556 16.98606 14.0556 0.00017 0.000258 0.00017 -In 14.0556 14.0556 16.98606 0.00017 0.00017 0.000258 -In 16.97398 14.05046 2.34166 -0.000696 -0.000399 6.6e-5 -In 14.05046 16.97398 2.34166 -0.000399 -0.000696 6.6e-5 -In 16.97398 2.34166 14.05046 -0.000696 6.6e-5 -0.000399 -In 14.05046 2.34166 16.97398 -0.000399 6.6e-5 -0.000696 -In 2.34166 16.97398 14.05046 6.6e-5 -0.000696 -0.000399 -In 2.34166 14.05046 16.97398 6.6e-5 -0.000399 -0.000696 -In 16.97556 2.33822 2.33822 -0.000349 0.00012 0.00012 -In 2.33822 16.97556 2.33822 0.00012 -0.000349 0.00012 -In 2.33822 2.33822 16.97556 0.00012 0.00012 -0.000349 -In 16.9793 16.9793 11.12566 -0.00046 -0.00046 -0.002387 -In 16.9793 11.12566 16.9793 -0.00046 -0.002387 -0.00046 -In 11.12566 16.9793 16.9793 -0.002387 -0.00046 -0.00046 -In 16.97603 16.97603 5.26463 -0.000577 -0.000577 0.000565 -In 16.97603 5.26463 16.97603 -0.000577 0.000565 -0.000577 -In 5.26463 16.97603 16.97603 0.000565 -0.000577 -0.000577 -In 16.97668 16.97668 16.97668 3.5e-5 3.5e-5 3.5e-5 -P 8.58479 8.58479 8.58479 0.013547 0.013547 0.013547 -P 9.88828 9.88828 9.88828 -0.001509 -0.001509 -0.001509 -P 9.72458 6.66763 6.66763 0.004534 -0.010648 -0.010648 -P 6.66763 9.72458 6.66763 -0.010648 0.004534 -0.010648 -P 6.66763 6.66763 9.72458 -0.010648 -0.010648 0.004534 -P 12.59575 9.68263 6.72016 -0.001207 -0.001318 -0.000832 -P 12.59575 6.72016 9.68263 -0.001207 -0.000832 -0.001318 -P 9.68263 12.59575 6.72016 -0.001318 -0.001207 -0.000832 -P 9.68263 6.72016 12.59575 -0.001318 -0.000832 -0.001207 -P 6.72016 12.59575 9.68263 -0.000832 -0.001207 -0.001318 -P 6.72016 9.68263 12.59575 -0.000832 -0.001318 -0.001207 -P 9.65473 9.65473 3.79985 -0.001454 -0.001454 0.002736 -P 9.65473 3.79985 9.65473 -0.001454 0.002736 -0.001454 -P 3.79985 9.65473 9.65473 0.002736 -0.001454 -0.001454 -P 6.73707 6.73707 3.81373 -0.001786 -0.001786 -0.000416 -P 6.73707 3.81373 6.73707 -0.001786 -0.000416 -0.001786 -P 3.81373 6.73707 6.73707 -0.000416 -0.001786 -0.001786 -P 12.64868 12.64868 9.65221 0.00464 0.00464 0.001373 -P 12.64868 9.65221 12.64868 0.00464 0.001373 0.00464 -P 9.65221 12.64868 12.64868 0.001373 0.00464 0.00464 -P 12.58596 6.71157 3.78985 0.001682 0.002836 -0.00089 -P 12.58596 3.78985 6.71157 0.001682 -0.00089 0.002836 -P 6.71157 12.58596 3.78985 0.002836 0.001682 -0.00089 -P 3.78985 12.58596 6.71157 -0.00089 0.001682 0.002836 -P 6.71157 3.78985 12.58596 0.002836 -0.00089 0.001682 -P 3.78985 6.71157 12.58596 -0.00089 0.002836 0.001682 -P 9.63583 3.74751 3.74751 0.003358 0.001145 0.001145 -P 3.74751 9.63583 3.74751 0.001145 0.003358 0.001145 -P 3.74751 3.74751 9.63583 0.001145 0.001145 0.003358 -P 15.52216 9.65961 9.65961 -0.001098 -0.000295 -0.000295 -P 9.65961 15.52216 9.65961 -0.000295 -0.001098 -0.000295 -P 9.65961 9.65961 15.52216 -0.000295 -0.000295 -0.001098 -P 15.5066 6.72846 6.72846 -0.000576 0.000547 0.000547 -P 12.58883 12.58883 3.79965 0.001025 0.001025 -0.000667 -P 12.58883 3.79965 12.58883 0.001025 -0.000667 0.001025 -P 6.72846 15.5066 6.72846 0.000547 -0.000576 0.000547 -P 6.72846 6.72846 15.5066 0.000547 0.000547 -0.000576 -P 3.79965 12.58883 12.58883 -0.000667 0.001025 0.001025 -P 9.65421 6.72705 0.8762 0.000324 0.001255 -0.001057 -P 6.72705 9.65421 0.8762 0.001255 0.000324 -0.001057 -P 9.65421 0.8762 6.72705 0.000324 -0.001057 0.001255 -P 6.72705 0.8762 9.65421 0.001255 -0.001057 0.000324 -P 0.8762 9.65421 6.72705 -0.001057 0.000324 0.001255 -P 0.8762 6.72705 9.65421 -0.001057 0.001255 0.000324 -P 3.80543 3.80543 3.80543 -0.001489 -0.001489 -0.001489 -P 15.51602 12.5873 6.72886 -0.000485 -0.000472 -0.000438 -P 12.5873 15.51602 6.72886 -0.000472 -0.000485 -0.000438 -P 15.51602 6.72886 12.5873 -0.000485 -0.000438 -0.000472 -P 12.5873 6.72886 15.51602 -0.000472 -0.000438 -0.000485 -P 6.72886 15.51602 12.5873 -0.000438 -0.000485 -0.000472 -P 6.72886 12.5873 15.51602 -0.000438 -0.000472 -0.000485 -P 15.50528 9.65141 3.80434 -5.5e-5 0.000374 0.000787 -P 15.50528 3.80434 9.65141 -5.5e-5 0.000787 0.000374 -P 9.65141 15.50528 3.80434 0.000374 -5.5e-5 0.000787 -P 9.65141 3.80434 15.50528 0.000374 0.000787 -5.5e-5 -P 3.80434 15.50528 9.65141 0.000787 -5.5e-5 0.000374 -P 3.80434 9.65141 15.50528 0.000787 0.000374 -5.5e-5 -P 12.58381 9.65534 0.88038 -0.000337 0.000675 -0.000505 -P 9.65534 12.58381 0.88038 0.000675 -0.000337 -0.000505 -P 12.58381 0.88038 9.65534 -0.000337 -0.000505 0.000675 -P 9.65534 0.88038 12.58381 0.000675 -0.000505 -0.000337 -P 0.88038 12.58381 9.65534 -0.000505 -0.000337 0.000675 -P 0.88038 9.65534 12.58381 -0.000505 0.000675 -0.000337 -P 6.7224 3.80336 0.87117 -4.3e-5 0.000638 8.9e-5 -P 6.7224 0.87117 3.80336 -4.3e-5 8.9e-5 0.000638 -P 3.80336 6.7224 0.87117 0.000638 -4.3e-5 8.9e-5 -P 3.80336 0.87117 6.7224 0.000638 8.9e-5 -4.3e-5 -P 0.87117 6.7224 3.80336 8.9e-5 -4.3e-5 0.000638 -P 0.87117 3.80336 6.7224 8.9e-5 0.000638 -4.3e-5 -P 15.52529 12.59343 12.59343 0.00225 0.000123 0.000123 -P 12.59343 15.52529 12.59343 0.000123 0.00225 0.000123 -P 12.59343 12.59343 15.52529 0.000123 0.000123 0.00225 -P 15.50598 3.79652 3.79652 0.000891 0.000655 0.000655 -P 3.79652 15.50598 3.79652 0.000655 0.000891 0.000655 -P 3.79652 3.79652 15.50598 0.000655 0.000655 0.000891 -P 12.58167 3.7994 0.87007 0.000462 0.000218 -0.000414 -P 12.58167 0.87007 3.7994 0.000462 -0.000414 0.000218 -P 3.7994 12.58167 0.87007 0.000218 0.000462 -0.000414 -P 0.87007 12.58167 3.7994 -0.000414 0.000462 0.000218 -P 3.7994 0.87007 12.58167 0.000218 -0.000414 0.000462 -P 0.87007 3.7994 12.58167 -0.000414 0.000218 0.000462 -P 15.53185 15.53185 9.6462 -0.000516 -0.000516 0.003995 -P 15.53185 9.6462 15.53185 -0.000516 0.003995 -0.000516 -P 9.6462 15.53185 15.53185 0.003995 -0.000516 -0.000516 -P 15.51473 6.72646 0.8745 -0.001507 -0.001383 0.000758 -P 15.51473 0.8745 6.72646 -0.001507 0.000758 -0.001383 -P 6.72646 15.51473 0.8745 -0.001383 -0.001507 0.000758 -P 0.8745 15.51473 6.72646 0.000758 -0.001507 -0.001383 -P 6.72646 0.8745 15.51473 -0.001383 0.000758 -0.001507 -P 0.8745 6.72646 15.51473 0.000758 -0.001383 -0.001507 -P 9.64552 0.86312 0.86312 0.002129 0.000942 0.000942 -P 0.86312 9.64552 0.86312 0.000942 0.002129 0.000942 -P 0.86312 0.86312 9.64552 0.000942 0.000942 0.002129 -P 15.51212 15.51212 3.80462 -0.000113 -0.000113 -0.001454 -P 15.51212 3.80462 15.51212 -0.000113 -0.001454 -0.000113 -P 15.51419 12.58466 0.8803 -0.000739 0.001297 0.000493 -P 12.58466 15.51419 0.8803 0.001297 -0.000739 0.000493 -P 3.80462 15.51212 15.51212 -0.001454 -0.000113 -0.000113 -P 15.51419 0.8803 12.58466 -0.000739 0.000493 0.001297 -P 12.58466 0.8803 15.51419 0.001297 0.000493 -0.000739 -P 0.8803 15.51419 12.58466 0.000493 -0.000739 0.001297 -P 0.8803 12.58466 15.51419 0.000493 0.001297 -0.000739 -P 3.80149 0.87684 0.87684 -0.000789 0.000108 0.000108 -P 0.87684 3.80149 0.87684 0.000108 -0.000789 0.000108 -P 0.87684 0.87684 3.80149 0.000108 0.000108 -0.000789 -P 15.51421 15.51421 15.51421 0.000544 0.000544 0.000544 -P 15.51076 0.87634 0.87634 0.000643 -7.3e-5 -7.3e-5 -P 0.87634 15.51076 0.87634 -7.3e-5 0.000643 -7.3e-5 -P 0.87634 0.87634 15.51076 -7.3e-5 -7.3e-5 0.000643 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55800052 stress="-7.0609 0.56413 0.56413 0.56413 -7.0609 0.56413 0.56413 0.56413 -7.0609" pbc="T T T" -In 11.19201 8.19125 8.19125 -0.003813 0.000304 0.000304 -In 8.19125 11.19201 8.19125 0.000304 -0.003813 0.000304 -In 8.19125 8.19125 11.19201 0.000304 0.000304 -0.003813 -In 8.20308 8.20308 5.29247 -0.001156 -0.001156 -0.007109 -In 8.20308 5.29247 8.20308 -0.001156 -0.007109 -0.001156 -In 5.29247 8.20308 8.20308 -0.007109 -0.001156 -0.001156 -In 11.34331 11.34331 11.34331 0.005806 0.005806 0.005806 -In 11.11978 11.11978 5.24652 -0.000588 -0.000588 0.001524 -In 11.11978 5.24652 11.11978 -0.000588 0.001524 -0.000588 -In 5.24652 11.11978 11.11978 0.001524 -0.000588 -0.000588 -In 11.11648 5.18473 5.18473 -0.007271 0.006465 0.006465 -In 5.18473 11.11648 5.18473 0.006465 -0.007271 0.006465 -In 5.18473 5.18473 11.11648 0.006465 0.006465 -0.007271 -In 5.26914 5.26914 5.26914 -0.000281 -0.000281 -0.000281 -In 14.06501 11.12309 8.20004 -0.002086 -0.001459 -0.000296 -In 14.06501 8.20004 11.12309 -0.002086 -0.000296 -0.001459 -In 11.12309 14.06501 8.20004 -0.001459 -0.002086 -0.000296 -In 11.12309 8.20004 14.06501 -0.001459 -0.000296 -0.002086 -In 8.20004 14.06501 11.12309 -0.000296 -0.002086 -0.001459 -In 8.20004 11.12309 14.06501 -0.000296 -0.001459 -0.002086 -In 14.0388 8.18001 5.25922 -0.001845 0.002513 0.002315 -In 14.0388 5.25922 8.18001 -0.001845 0.002315 0.002513 -In 8.18001 14.0388 5.25922 0.002513 -0.001845 0.002315 -In 5.25922 14.0388 8.18001 0.002315 -0.001845 0.002513 -In 8.18001 5.25922 14.0388 0.002513 0.002315 -0.001845 -In 5.25922 8.18001 14.0388 0.002315 0.002513 -0.001845 -In 11.12042 8.18633 2.34192 -0.001485 0.001326 0.000455 -In 8.18633 11.12042 2.34192 0.001326 -0.001485 0.000455 -In 11.12042 2.34192 8.18633 -0.001485 0.000455 0.001326 -In 8.18633 2.34192 11.12042 0.001326 0.000455 -0.001485 -In 2.34192 11.12042 8.18633 0.000455 -0.001485 0.001326 -In 2.34192 8.18633 11.12042 0.000455 0.001326 -0.001485 -In 8.18212 5.26764 2.33669 0.000902 -0.001713 0.000223 -In 8.18212 2.33669 5.26764 0.000902 0.000223 -0.001713 -In 5.26764 8.18212 2.33669 -0.001713 0.000902 0.000223 -In 5.26764 2.33669 8.18212 -0.001713 0.000223 0.000902 -In 2.33669 8.18212 5.26764 0.000223 0.000902 -0.001713 -In 2.33669 5.26764 8.18212 0.000223 -0.001713 0.000902 -In 14.09727 14.09727 11.13787 -0.001567 -0.001567 -0.003815 -In 14.09727 11.13787 14.09727 -0.001567 -0.003815 -0.001567 -In 11.13787 14.09727 14.09727 -0.003815 -0.001567 -0.001567 -In 16.97673 8.18941 8.18941 -0.000427 0.000798 0.000798 -In 14.04942 14.04942 5.26734 0.000813 0.000813 -0.000708 -In 14.04942 5.26734 14.04942 0.000813 -0.000708 0.000813 -In 8.18941 16.97673 8.18941 0.000798 -0.000427 0.000798 -In 8.18941 8.18941 16.97673 0.000798 0.000798 -0.000427 -In 5.26734 14.04942 14.04942 -0.000708 0.000813 0.000813 -In 14.04933 11.11988 2.33973 0.000726 -0.000494 -0.000589 -In 11.11988 14.04933 2.33973 -0.000494 0.000726 -0.000589 -In 14.04933 2.33973 11.11988 0.000726 -0.000589 -0.000494 -In 11.11988 2.33973 14.04933 -0.000494 -0.000589 0.000726 -In 2.33973 14.04933 11.11988 -0.000589 0.000726 -0.000494 -In 14.05151 5.26084 2.32855 -0.000819 0.00109 0.000918 -In 2.33973 11.11988 14.04933 -0.000589 -0.000494 0.000726 -In 14.05151 2.32855 5.26084 -0.000819 0.000918 0.00109 -In 5.26084 14.05151 2.32855 0.00109 -0.000819 0.000918 -In 2.32855 14.05151 5.26084 0.000918 -0.000819 0.00109 -In 5.26084 2.32855 14.05151 0.00109 0.000918 -0.000819 -In 2.32855 5.26084 14.05151 0.000918 0.00109 -0.000819 -In 11.12381 2.30939 2.30939 -0.004658 0.002946 0.002946 -In 2.30939 11.12381 2.30939 0.002946 -0.004658 0.002946 -In 2.30939 2.30939 11.12381 0.002946 0.002946 -0.004658 -In 5.26411 2.34015 2.34015 -5.3e-5 -0.000576 -0.000576 -In 2.34015 5.26411 2.34015 -0.000576 -5.3e-5 -0.000576 -In 2.34015 2.34015 5.26411 -0.000576 -0.000576 -5.3e-5 -In 16.98275 11.12585 11.12585 0.000544 -0.000795 -0.000795 -In 11.12585 16.98275 11.12585 -0.000795 0.000544 -0.000795 -In 11.12585 11.12585 16.98275 -0.000795 -0.000795 0.000544 -In 16.97245 11.11556 5.26401 -0.000499 -0.000557 -0.000167 -In 16.97245 5.26401 11.11556 -0.000499 -0.000167 -0.000557 -In 11.11556 16.97245 5.26401 -0.000557 -0.000499 -0.000167 -In 11.11556 5.26401 16.97245 -0.000557 -0.000167 -0.000499 -In 5.26401 16.97245 11.11556 -0.000167 -0.000499 -0.000557 -In 16.96471 5.26027 5.26027 0.001011 -0.000104 -0.000104 -In 5.26401 11.11556 16.97245 -0.000167 -0.000557 -0.000499 -In 5.26027 16.96471 5.26027 -0.000104 0.001011 -0.000104 -In 5.26027 5.26027 16.96471 -0.000104 -0.000104 0.001011 -In 16.98231 14.04797 8.1911 -0.000988 0.001233 0.000686 -In 14.04797 16.98231 8.1911 0.001233 -0.000988 0.000686 -In 16.98231 8.1911 14.04797 -0.000988 0.000686 0.001233 -In 14.04797 8.1911 16.98231 0.001233 0.000686 -0.000988 -In 8.1911 16.98231 14.04797 0.000686 -0.000988 0.001233 -In 8.1911 14.04797 16.98231 0.000686 0.001233 -0.000988 -In 16.97199 8.18891 2.34238 -0.000815 2.0e-5 -0.000863 -In 16.97199 2.34238 8.18891 -0.000815 -0.000863 2.0e-5 -In 8.18891 16.97199 2.34238 2.0e-5 -0.000815 -0.000863 -In 2.34238 16.97199 8.18891 -0.000863 -0.000815 2.0e-5 -In 8.18891 2.34238 16.97199 2.0e-5 -0.000863 -0.000815 -In 2.34238 8.18891 16.97199 -0.000863 2.0e-5 -0.000815 -In 16.986 14.05562 14.05562 0.000827 0.000261 0.000261 -In 14.05562 16.986 14.05562 0.000261 0.000827 0.000261 -In 14.05562 14.05562 16.986 0.000261 0.000261 0.000827 -In 16.974 14.05045 2.34164 -0.00089 -0.000432 0.000124 -In 14.05045 16.974 2.34164 -0.000432 -0.00089 0.000124 -In 16.974 2.34164 14.05045 -0.00089 0.000124 -0.000432 -In 14.05045 2.34164 16.974 -0.000432 0.000124 -0.00089 -In 2.34164 16.974 14.05045 0.000124 -0.00089 -0.000432 -In 2.34164 14.05045 16.974 0.000124 -0.000432 -0.00089 -In 16.97553 2.33821 2.33821 -0.000301 0.000251 0.000251 -In 2.33821 16.97553 2.33821 0.000251 -0.000301 0.000251 -In 2.33821 2.33821 16.97553 0.000251 0.000251 -0.000301 -In 16.9793 16.9793 11.12569 -0.000419 -0.000419 -0.002379 -In 16.9793 11.12569 16.9793 -0.000419 -0.002379 -0.000419 -In 11.12569 16.9793 16.9793 -0.002379 -0.000419 -0.000419 -In 16.976 16.976 5.26459 -0.000541 -0.000541 0.000877 -In 16.976 5.26459 16.976 -0.000541 0.000877 -0.000541 -In 5.26459 16.976 16.976 0.000877 -0.000541 -0.000541 -In 16.9767 16.9767 16.9767 -1.0e-5 -1.0e-5 -1.0e-5 -P 8.58557 8.58557 8.58557 0.011404 0.011404 0.011404 -P 9.88883 9.88883 9.88883 -0.000429 -0.000429 -0.000429 -P 9.72418 6.66743 6.66743 0.003074 -0.009001 -0.009001 -P 6.66743 9.72418 6.66743 -0.009001 0.003074 -0.009001 -P 6.66743 6.66743 9.72418 -0.009001 -0.009001 0.003074 -P 12.59547 9.68247 6.72031 -0.001081 -0.000438 -0.00093 -P 12.59547 6.72031 9.68247 -0.001081 -0.00093 -0.000438 -P 9.68247 12.59547 6.72031 -0.000438 -0.001081 -0.00093 -P 9.68247 6.72031 12.59547 -0.000438 -0.00093 -0.001081 -P 6.72031 12.59547 9.68247 -0.00093 -0.001081 -0.000438 -P 6.72031 9.68247 12.59547 -0.00093 -0.000438 -0.001081 -P 9.65467 9.65467 3.80002 -0.000872 -0.000872 0.002283 -P 9.65467 3.80002 9.65467 -0.000872 0.002283 -0.000872 -P 3.80002 9.65467 9.65467 0.002283 -0.000872 -0.000872 -P 6.73696 6.73696 3.81365 -0.002046 -0.002046 -0.00087 -P 6.73696 3.81365 6.73696 -0.002046 -0.00087 -0.002046 -P 3.81365 6.73696 6.73696 -0.00087 -0.002046 -0.002046 -P 12.64875 12.64875 9.65221 0.004317 0.004317 0.000474 -P 12.64875 9.65221 12.64875 0.004317 0.000474 0.004317 -P 9.65221 12.64875 12.64875 0.000474 0.004317 0.004317 -P 12.58596 6.71177 3.78986 0.000839 0.00231 1.9e-5 -P 12.58596 3.78986 6.71177 0.000839 1.9e-5 0.00231 -P 6.71177 12.58596 3.78986 0.00231 0.000839 1.9e-5 -P 3.78986 12.58596 6.71177 1.9e-5 0.000839 0.00231 -P 6.71177 3.78986 12.58596 0.00231 1.9e-5 0.000839 -P 3.78986 6.71177 12.58596 1.9e-5 0.00231 0.000839 -P 9.6359 3.74774 3.74774 0.003213 0.00162 0.00162 -P 3.74774 9.6359 3.74774 0.00162 0.003213 0.00162 -P 3.74774 3.74774 9.6359 0.00162 0.00162 0.003213 -P 15.52209 9.65961 9.65961 -0.001425 -0.000367 -0.000367 -P 9.65961 15.52209 9.65961 -0.000367 -0.001425 -0.000367 -P 9.65961 9.65961 15.52209 -0.000367 -0.000367 -0.001425 -P 15.5066 6.72849 6.72849 -0.000895 0.000663 0.000663 -P 12.58889 12.58889 3.79959 0.000339 0.000339 -0.000204 -P 12.58889 3.79959 12.58889 0.000339 -0.000204 0.000339 -P 6.72849 15.5066 6.72849 0.000663 -0.000895 0.000663 -P 6.72849 6.72849 15.5066 0.000663 0.000663 -0.000895 -P 3.79959 12.58889 12.58889 -0.000204 0.000339 0.000339 -P 9.65421 6.72712 0.87615 0.000118 0.001172 -0.000742 -P 6.72712 9.65421 0.87615 0.001172 0.000118 -0.000742 -P 9.65421 0.87615 6.72712 0.000118 -0.000742 0.001172 -P 6.72712 0.87615 9.65421 0.001172 -0.000742 0.000118 -P 0.87615 9.65421 6.72712 -0.000742 0.000118 0.001172 -P 0.87615 6.72712 9.65421 -0.000742 0.001172 0.000118 -P 3.80537 3.80537 3.80537 -0.001223 -0.001223 -0.001223 -P 15.51599 12.58729 6.72881 -0.000735 -0.000652 0.000101 -P 12.58729 15.51599 6.72881 -0.000652 -0.000735 0.000101 -P 15.51599 6.72881 12.58729 -0.000735 0.000101 -0.000652 -P 12.58729 6.72881 15.51599 -0.000652 0.000101 -0.000735 -P 6.72881 15.51599 12.58729 0.000101 -0.000735 -0.000652 -P 6.72881 12.58729 15.51599 0.000101 -0.000652 -0.000735 -P 15.50524 9.65145 3.8044 -8.2e-5 3.5e-5 0.000835 -P 15.50524 3.8044 9.65145 -8.2e-5 0.000835 3.5e-5 -P 9.65145 15.50524 3.8044 3.5e-5 -8.2e-5 0.000835 -P 9.65145 3.8044 15.50524 3.5e-5 0.000835 -8.2e-5 -P 3.8044 15.50524 9.65145 0.000835 -8.2e-5 3.5e-5 -P 3.8044 9.65145 15.50524 0.000835 3.5e-5 -8.2e-5 -P 12.58378 9.65537 0.88036 -0.000426 0.000372 -0.000423 -P 9.65537 12.58378 0.88036 0.000372 -0.000426 -0.000423 -P 12.58378 0.88036 9.65537 -0.000426 -0.000423 0.000372 -P 9.65537 0.88036 12.58378 0.000372 -0.000423 -0.000426 -P 0.88036 12.58378 9.65537 -0.000423 -0.000426 0.000372 -P 0.88036 9.65537 12.58378 -0.000423 0.000372 -0.000426 -P 6.72239 3.80337 0.87119 0.000262 0.000442 2.9e-5 -P 6.72239 0.87119 3.80337 0.000262 2.9e-5 0.000442 -P 3.80337 6.72239 0.87119 0.000442 0.000262 2.9e-5 -P 3.80337 0.87119 6.72239 0.000442 2.9e-5 0.000262 -P 0.87119 6.72239 3.80337 2.9e-5 0.000262 0.000442 -P 0.87119 3.80337 6.72239 2.9e-5 0.000442 0.000262 -P 15.52542 12.59342 12.59342 0.001294 -7.5e-5 -7.5e-5 -P 12.59342 15.52542 12.59342 -7.5e-5 0.001294 -7.5e-5 -P 12.59342 12.59342 15.52542 -7.5e-5 -7.5e-5 0.001294 -P 15.50603 3.79657 3.79657 0.000584 0.000727 0.000727 -P 3.79657 15.50603 3.79657 0.000727 0.000584 0.000727 -P 3.79657 3.79657 15.50603 0.000727 0.000727 0.000584 -P 12.58168 3.79943 0.87002 2.1e-5 6.5e-5 0.000237 -P 12.58168 0.87002 3.79943 2.1e-5 0.000237 6.5e-5 -P 3.79943 12.58168 0.87002 6.5e-5 2.1e-5 0.000237 -P 0.87002 12.58168 3.79943 0.000237 2.1e-5 6.5e-5 -P 3.79943 0.87002 12.58168 6.5e-5 0.000237 2.1e-5 -P 0.87002 3.79943 12.58168 0.000237 6.5e-5 2.1e-5 -P 15.53175 15.53175 9.64641 -9.0e-6 -9.0e-6 0.003015 -P 15.53175 9.64641 15.53175 -9.0e-6 0.003015 -9.0e-6 -P 9.64641 15.53175 15.53175 0.003015 -9.0e-6 -9.0e-6 -P 15.51461 6.72637 0.87454 -0.00112 -0.000902 0.000485 -P 15.51461 0.87454 6.72637 -0.00112 0.000485 -0.000902 -P 6.72637 15.51461 0.87454 -0.000902 -0.00112 0.000485 -P 0.87454 15.51461 6.72637 0.000485 -0.00112 -0.000902 -P 6.72637 0.87454 15.51461 -0.000902 0.000485 -0.00112 -P 0.87454 6.72637 15.51461 0.000485 -0.000902 -0.00112 -P 9.64559 0.86319 0.86319 0.001619 0.0009 0.0009 -P 0.86319 9.64559 0.86319 0.0009 0.001619 0.0009 -P 0.86319 0.86319 9.64559 0.0009 0.0009 0.001619 -P 15.5121 15.5121 3.80452 0.000123 0.000123 -0.000983 -P 15.5121 3.80452 15.5121 0.000123 -0.000983 0.000123 -P 15.51412 12.58473 0.88032 -0.000176 0.000629 0.000207 -P 12.58473 15.51412 0.88032 0.000629 -0.000176 0.000207 -P 3.80452 15.5121 15.5121 -0.000983 0.000123 0.000123 -P 15.51412 0.88032 12.58473 -0.000176 0.000207 0.000629 -P 12.58473 0.88032 15.51412 0.000629 0.000207 -0.000176 -P 0.88032 15.51412 12.58473 0.000207 -0.000176 0.000629 -P 0.88032 12.58473 15.51412 0.000207 0.000629 -0.000176 -P 3.80143 0.87684 0.87684 -0.000314 -7.2e-5 -7.2e-5 -P 0.87684 3.80143 0.87684 -7.2e-5 -0.000314 -7.2e-5 -P 0.87684 0.87684 3.80143 -7.2e-5 -7.2e-5 -0.000314 -P 15.51424 15.51424 15.51424 0.000434 0.000434 0.000434 -P 15.51079 0.87632 0.87632 0.000362 7.5e-5 7.5e-5 -P 0.87632 15.51079 0.87632 7.5e-5 0.000362 7.5e-5 -P 0.87632 0.87632 15.51079 7.5e-5 7.5e-5 0.000362 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.5581683 stress="-7.05412 0.57273 0.57273 0.57273 -7.05412 0.57273 0.57273 0.57273 -7.05412" pbc="T T T" -In 11.19031 8.19049 8.19049 0.002785 0.000977 0.000977 -In 8.19049 11.19031 8.19049 0.000977 0.002785 0.000977 -In 8.19049 8.19049 11.19031 0.000977 0.000977 0.002785 -In 8.20242 8.20242 5.29161 -0.000136 -0.000136 -0.004425 -In 8.20242 5.29161 8.20242 -0.000136 -0.004425 -0.000136 -In 5.29161 8.20242 8.20242 -0.004425 -0.000136 -0.000136 -In 11.34463 11.34463 11.34463 0.004336 0.004336 0.004336 -In 11.12005 11.12005 5.24655 -0.001486 -0.001486 0.000792 -In 11.12005 5.24655 11.12005 -0.001486 0.000792 -0.001486 -In 5.24655 11.12005 11.12005 0.000792 -0.001486 -0.001486 -In 11.11618 5.18623 5.18623 -0.000327 -0.003829 -0.003829 -In 5.18623 11.11618 5.18623 -0.003829 -0.000327 -0.003829 -In 5.18623 5.18623 11.11618 -0.003829 -0.003829 -0.000327 -In 5.2689 5.2689 5.2689 -0.000698 -0.000698 -0.000698 -In 14.06474 11.12286 8.19975 -0.001999 -0.000849 0.000887 -In 14.06474 8.19975 11.12286 -0.001999 0.000887 -0.000849 -In 11.12286 14.06474 8.19975 -0.000849 -0.001999 0.000887 -In 11.12286 8.19975 14.06474 -0.000849 0.000887 -0.001999 -In 8.19975 14.06474 11.12286 0.000887 -0.001999 -0.000849 -In 8.19975 11.12286 14.06474 0.000887 -0.000849 -0.001999 -In 14.03852 8.18041 5.2598 -0.000266 0.001298 -0.000249 -In 14.03852 5.2598 8.18041 -0.000266 -0.000249 0.001298 -In 8.18041 14.03852 5.2598 0.001298 -0.000266 -0.000249 -In 5.2598 14.03852 8.18041 -0.000249 -0.000266 0.001298 -In 8.18041 5.2598 14.03852 0.001298 -0.000249 -0.000266 -In 5.2598 8.18041 14.03852 -0.000249 0.001298 -0.000266 -In 11.12007 8.18667 2.34188 0.000249 0.000669 0.000815 -In 8.18667 11.12007 2.34188 0.000669 0.000249 0.000815 -In 11.12007 2.34188 8.18667 0.000249 0.000815 0.000669 -In 8.18667 2.34188 11.12007 0.000669 0.000815 0.000249 -In 2.34188 11.12007 8.18667 0.000815 0.000249 0.000669 -In 2.34188 8.18667 11.12007 0.000815 0.000669 0.000249 -In 8.18213 5.26782 2.33658 0.002555 -0.0042 0.000539 -In 8.18213 2.33658 5.26782 0.002555 0.000539 -0.0042 -In 5.26782 8.18213 2.33658 -0.0042 0.002555 0.000539 -In 5.26782 2.33658 8.18213 -0.0042 0.000539 0.002555 -In 2.33658 8.18213 5.26782 0.000539 0.002555 -0.0042 -In 2.33658 5.26782 8.18213 0.000539 -0.0042 0.002555 -In 14.09678 14.09678 11.13822 0.001817 0.001817 -0.00305 -In 14.09678 11.13822 14.09678 0.001817 -0.00305 0.001817 -In 11.13822 14.09678 14.09678 -0.00305 0.001817 0.001817 -In 16.97655 8.18956 8.18956 -0.000498 0.000178 0.000178 -In 14.04945 14.04945 5.26717 0.001626 0.001626 -0.000314 -In 14.04945 5.26717 14.04945 0.001626 -0.000314 0.001626 -In 8.18956 16.97655 8.18956 0.000178 -0.000498 0.000178 -In 8.18956 8.18956 16.97655 0.000178 0.000178 -0.000498 -In 5.26717 14.04945 14.04945 -0.000314 0.001626 0.001626 -In 14.04928 11.11984 2.33972 0.00164 -0.000276 -0.001155 -In 11.11984 14.04928 2.33972 -0.000276 0.00164 -0.001155 -In 14.04928 2.33972 11.11984 0.00164 -0.001155 -0.000276 -In 11.11984 2.33972 14.04928 -0.000276 -0.001155 0.00164 -In 2.33972 14.04928 11.11984 -0.001155 0.00164 -0.000276 -In 14.05109 5.26077 2.329 0.00035 0.000956 -0.000222 -In 2.33972 11.11984 14.04928 -0.001155 -0.000276 0.00164 -In 14.05109 2.329 5.26077 0.00035 -0.000222 0.000956 -In 5.26077 14.05109 2.329 0.000956 0.00035 -0.000222 -In 2.329 14.05109 5.26077 -0.000222 0.00035 0.000956 -In 5.26077 2.329 14.05109 0.000956 -0.000222 0.00035 -In 2.329 5.26077 14.05109 -0.000222 0.000956 0.00035 -In 11.12358 2.31003 2.31003 -0.003128 0.001275 0.001275 -In 2.31003 11.12358 2.31003 0.001275 -0.003128 0.001275 -In 2.31003 2.31003 11.12358 0.001275 0.001275 -0.003128 -In 5.26395 2.34013 2.34013 0.000863 -0.001401 -0.001401 -In 2.34013 5.26395 2.34013 -0.001401 0.000863 -0.001401 -In 2.34013 2.34013 5.26395 -0.001401 -0.001401 0.000863 -In 16.98269 11.1256 11.1256 0.000589 0.000356 0.000356 -In 11.1256 16.98269 11.1256 0.000356 0.000589 0.000356 -In 11.1256 11.1256 16.98269 0.000356 0.000356 0.000589 -In 16.97246 11.11544 5.26416 -0.000437 0.000516 -0.001283 -In 16.97246 5.26416 11.11544 -0.000437 -0.001283 0.000516 -In 11.11544 16.97246 5.26416 0.000516 -0.000437 -0.001283 -In 11.11544 5.26416 16.97246 0.000516 -0.001283 -0.000437 -In 5.26416 16.97246 11.11544 -0.001283 -0.000437 0.000516 -In 16.96486 5.26049 5.26049 0.00029 -0.000898 -0.000898 -In 5.26416 11.11544 16.97246 -0.001283 0.000516 -0.000437 -In 5.26049 16.96486 5.26049 -0.000898 0.00029 -0.000898 -In 5.26049 5.26049 16.96486 -0.000898 -0.000898 0.00029 -In 16.98215 14.04794 8.19123 -0.00125 0.002393 0.00061 -In 14.04794 16.98215 8.19123 0.002393 -0.00125 0.00061 -In 16.98215 8.19123 14.04794 -0.00125 0.00061 0.002393 -In 14.04794 8.19123 16.98215 0.002393 0.00061 -0.00125 -In 8.19123 16.98215 14.04794 0.00061 -0.00125 0.002393 -In 8.19123 14.04794 16.98215 0.00061 0.002393 -0.00125 -In 16.97181 8.18885 2.34243 -0.0004 0.000277 -0.002071 -In 16.97181 2.34243 8.18885 -0.0004 -0.002071 0.000277 -In 8.18885 16.97181 2.34243 0.000277 -0.0004 -0.002071 -In 2.34243 16.97181 8.18885 -0.002071 -0.0004 0.000277 -In 8.18885 2.34243 16.97181 0.000277 -0.002071 -0.0004 -In 2.34243 8.18885 16.97181 -0.002071 0.000277 -0.0004 -In 16.98579 14.05567 14.05567 0.002102 0.000534 0.000534 -In 14.05567 16.98579 14.05567 0.000534 0.002102 0.000534 -In 14.05567 14.05567 16.98579 0.000534 0.000534 0.002102 -In 16.97408 14.05043 2.34155 -0.001067 -0.000513 0.000111 -In 14.05043 16.97408 2.34155 -0.000513 -0.001067 0.000111 -In 16.97408 2.34155 14.05043 -0.001067 0.000111 -0.000513 -In 14.05043 2.34155 16.97408 -0.000513 0.000111 -0.001067 -In 2.34155 16.97408 14.05043 0.000111 -0.001067 -0.000513 -In 2.34155 14.05043 16.97408 0.000111 -0.000513 -0.001067 -In 16.97543 2.33818 2.33818 -0.000239 0.000589 0.000589 -In 2.33818 16.97543 2.33818 0.000589 -0.000239 0.000589 -In 2.33818 2.33818 16.97543 0.000589 0.000589 -0.000239 -In 16.97932 16.97932 11.12577 -0.000126 -0.000126 -0.001551 -In 16.97932 11.12577 16.97932 -0.000126 -0.001551 -0.000126 -In 11.12577 16.97932 16.97932 -0.001551 -0.000126 -0.000126 -In 16.97591 16.97591 5.26447 -0.000393 -0.000393 0.00151 -In 16.97591 5.26447 16.97591 -0.000393 0.00151 -0.000393 -In 5.26447 16.97591 16.97591 0.00151 -0.000393 -0.000393 -In 16.97675 16.97675 16.97675 -5.7e-5 -5.7e-5 -5.7e-5 -P 8.58788 8.58788 8.58788 0.004873 0.004873 0.004873 -P 9.8905 9.8905 9.8905 0.002835 0.002835 0.002835 -P 9.72299 6.66683 6.66683 -0.0014 -0.00407 -0.00407 -P 6.66683 9.72299 6.66683 -0.00407 -0.0014 -0.00407 -P 6.66683 6.66683 9.72299 -0.00407 -0.00407 -0.0014 -P 12.59463 9.68197 6.72078 -0.000677 0.002213 -0.001266 -P 12.59463 6.72078 9.68197 -0.000677 -0.001266 0.002213 -P 9.68197 12.59463 6.72078 0.002213 -0.000677 -0.001266 -P 9.68197 6.72078 12.59463 0.002213 -0.001266 -0.000677 -P 6.72078 12.59463 9.68197 -0.001266 -0.000677 0.002213 -P 6.72078 9.68197 12.59463 -0.001266 0.002213 -0.000677 -P 9.65447 9.65447 3.8005 0.000873 0.000873 0.00091 -P 9.65447 3.8005 9.65447 0.000873 0.00091 0.000873 -P 3.8005 9.65447 9.65447 0.00091 0.000873 0.000873 -P 6.73662 6.73662 3.8134 -0.002846 -0.002846 -0.002224 -P 6.73662 3.8134 6.73662 -0.002846 -0.002224 -0.002846 -P 3.8134 6.73662 6.73662 -0.002224 -0.002846 -0.002846 -P 12.64898 12.64898 9.65221 0.003409 0.003409 -0.00228 -P 12.64898 9.65221 12.64898 0.003409 -0.00228 0.003409 -P 9.65221 12.64898 12.64898 -0.00228 0.003409 0.003409 -P 12.58596 6.71236 3.7899 -0.001725 0.000738 0.002722 -P 12.58596 3.7899 6.71236 -0.001725 0.002722 0.000738 -P 6.71236 12.58596 3.7899 0.000738 -0.001725 0.002722 -P 3.7899 12.58596 6.71236 0.002722 -0.001725 0.000738 -P 6.71236 3.7899 12.58596 0.000738 0.002722 -0.001725 -P 3.7899 6.71236 12.58596 0.002722 0.000738 -0.001725 -P 9.63609 3.74842 3.74842 0.002729 0.003042 0.003042 -P 3.74842 9.63609 3.74842 0.003042 0.002729 0.003042 -P 3.74842 3.74842 9.63609 0.003042 0.003042 0.002729 -P 15.52186 9.6596 9.6596 -0.002415 -0.000609 -0.000609 -P 9.6596 15.52186 9.6596 -0.000609 -0.002415 -0.000609 -P 9.6596 9.6596 15.52186 -0.000609 -0.000609 -0.002415 -P 15.5066 6.72859 6.72859 -0.001881 0.001019 0.001019 -P 12.5891 12.5891 3.79939 -0.001745 -0.001745 0.001182 -P 12.5891 3.79939 12.5891 -0.001745 0.001182 -0.001745 -P 6.72859 15.5066 6.72859 0.001019 -0.001881 0.001019 -P 6.72859 6.72859 15.5066 0.001019 0.001019 -0.001881 -P 3.79939 12.5891 12.5891 0.001182 -0.001745 -0.001745 -P 9.65422 6.72731 0.87601 -0.000507 0.000886 0.000208 -P 6.72731 9.65422 0.87601 0.000886 -0.000507 0.000208 -P 9.65422 0.87601 6.72731 -0.000507 0.000208 0.000886 -P 6.72731 0.87601 9.65422 0.000886 0.000208 -0.000507 -P 0.87601 9.65422 6.72731 0.000208 -0.000507 0.000886 -P 0.87601 6.72731 9.65422 0.000208 0.000886 -0.000507 -P 3.80518 3.80518 3.80518 -0.000433 -0.000433 -0.000433 -P 15.5159 12.58726 6.72863 -0.001507 -0.001212 0.001726 -P 12.58726 15.5159 6.72863 -0.001212 -0.001507 0.001726 -P 15.5159 6.72863 12.58726 -0.001507 0.001726 -0.001212 -P 12.58726 6.72863 15.5159 -0.001212 0.001726 -0.001507 -P 6.72863 15.5159 12.58726 0.001726 -0.001507 -0.001212 -P 6.72863 12.58726 15.5159 0.001726 -0.001212 -0.001507 -P 15.50511 9.65155 3.80458 -0.000168 -0.000993 0.000965 -P 15.50511 3.80458 9.65155 -0.000168 0.000965 -0.000993 -P 9.65155 15.50511 3.80458 -0.000993 -0.000168 0.000965 -P 9.65155 3.80458 15.50511 -0.000993 0.000965 -0.000168 -P 3.80458 15.50511 9.65155 0.000965 -0.000168 -0.000993 -P 3.80458 9.65155 15.50511 0.000965 -0.000993 -0.000168 -P 12.58372 9.65548 0.88031 -0.0007 -0.000562 -0.000192 -P 9.65548 12.58372 0.88031 -0.000562 -0.0007 -0.000192 -P 12.58372 0.88031 9.65548 -0.0007 -0.000192 -0.000562 -P 9.65548 0.88031 12.58372 -0.000562 -0.000192 -0.0007 -P 0.88031 12.58372 9.65548 -0.000192 -0.0007 -0.000562 -P 0.88031 9.65548 12.58372 -0.000192 -0.000562 -0.0007 -P 6.72235 3.8034 0.87126 0.001181 -0.000157 -0.000165 -P 6.72235 0.87126 3.8034 0.001181 -0.000165 -0.000157 -P 3.8034 6.72235 0.87126 -0.000157 0.001181 -0.000165 -P 3.8034 0.87126 6.72235 -0.000157 -0.000165 0.001181 -P 0.87126 6.72235 3.8034 -0.000165 0.001181 -0.000157 -P 0.87126 3.8034 6.72235 -0.000165 -0.000157 0.001181 -P 15.52579 12.59341 12.59341 -0.001569 -0.000705 -0.000705 -P 12.59341 15.52579 12.59341 -0.000705 -0.001569 -0.000705 -P 12.59341 12.59341 15.52579 -0.000705 -0.000705 -0.001569 -P 15.50619 3.79669 3.79669 -0.000325 0.000928 0.000928 -P 3.79669 15.50619 3.79669 0.000928 -0.000325 0.000928 -P 3.79669 3.79669 15.50619 0.000928 0.000928 -0.000325 -P 12.5817 3.79951 0.8699 -0.001336 -0.00041 0.002174 -P 12.5817 0.8699 3.79951 -0.001336 0.002174 -0.00041 -P 3.79951 12.5817 0.8699 -0.00041 -0.001336 0.002174 -P 0.8699 12.5817 3.79951 0.002174 -0.001336 -0.00041 -P 3.79951 0.8699 12.5817 -0.00041 0.002174 -0.001336 -P 0.8699 3.79951 12.5817 0.002174 -0.00041 -0.001336 -P 15.53142 15.53142 9.64704 0.001519 0.001519 3.0e-5 -P 15.53142 9.64704 15.53142 0.001519 3.0e-5 0.001519 -P 9.64704 15.53142 15.53142 3.0e-5 0.001519 0.001519 -P 15.51424 6.7261 0.87467 4.0e-5 0.000539 -0.000351 -P 15.51424 0.87467 6.7261 4.0e-5 -0.000351 0.000539 -P 6.7261 15.51424 0.87467 0.000539 4.0e-5 -0.000351 -P 0.87467 15.51424 6.7261 -0.000351 4.0e-5 0.000539 -P 6.7261 0.87467 15.51424 0.000539 -0.000351 4.0e-5 -P 0.87467 6.7261 15.51424 -0.000351 0.000539 4.0e-5 -P 9.64581 0.8634 0.8634 6.5e-5 0.00075 0.00075 -P 0.8634 9.64581 0.8634 0.00075 6.5e-5 0.00075 -P 0.8634 0.8634 9.64581 0.00075 0.00075 6.5e-5 -P 15.51203 15.51203 3.80423 0.000823 0.000823 0.000445 -P 15.51203 3.80423 15.51203 0.000823 0.000445 0.000823 -P 15.51392 12.58496 0.88038 0.001518 -0.001428 -0.000654 -P 12.58496 15.51392 0.88038 -0.001428 0.001518 -0.000654 -P 3.80423 15.51203 15.51203 0.000445 0.000823 0.000823 -P 15.51392 0.88038 12.58496 0.001518 -0.000654 -0.001428 -P 12.58496 0.88038 15.51392 -0.001428 -0.000654 0.001518 -P 0.88038 15.51392 12.58496 -0.000654 0.001518 -0.001428 -P 0.88038 12.58496 15.51392 -0.000654 -0.001428 0.001518 -P 3.80124 0.87684 0.87684 0.00112 -0.000622 -0.000622 -P 0.87684 3.80124 0.87684 -0.000622 0.00112 -0.000622 -P 0.87684 0.87684 3.80124 -0.000622 -0.000622 0.00112 -P 15.51434 15.51434 15.51434 9.6e-5 9.6e-5 9.6e-5 -P 15.51085 0.87627 0.87627 -0.000489 0.0005 0.0005 -P 0.87627 15.51085 0.87627 0.0005 -0.000489 0.0005 -P 0.87627 0.87627 15.51085 0.0005 0.0005 -0.000489 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55824559 stress="-7.05287 0.57698 0.57698 0.57698 -7.05287 0.57698 0.57698 0.57698 -7.05287" pbc="T T T" -In 11.19028 8.19046 8.19046 0.001998 -0.000207 -0.000207 -In 8.19046 11.19028 8.19046 -0.000207 0.001998 -0.000207 -In 8.19046 8.19046 11.19028 -0.000207 -0.000207 0.001998 -In 8.20233 8.20233 5.29122 -0.001099 -0.001099 -0.002337 -In 8.20233 5.29122 8.20233 -0.001099 -0.002337 -0.001099 -In 5.29122 8.20233 8.20233 -0.002337 -0.001099 -0.001099 -In 11.34507 11.34507 11.34507 0.003397 0.003397 0.003397 -In 11.11999 11.11999 5.24661 -0.001159 -0.001159 0.000165 -In 11.11999 5.24661 11.11999 -0.001159 0.000165 -0.001159 -In 5.24661 11.11999 11.11999 0.000165 -0.001159 -0.001159 -In 11.11612 5.18616 5.18616 0.001885 -0.002237 -0.002237 -In 5.18616 11.11612 5.18616 -0.002237 0.001885 -0.002237 -In 5.18616 5.18616 11.11612 -0.002237 -0.002237 0.001885 -In 5.26882 5.26882 5.26882 -0.000696 -0.000696 -0.000696 -In 14.06458 11.12277 8.19977 -0.00128 -0.00061 0.00065 -In 14.06458 8.19977 11.12277 -0.00128 0.00065 -0.00061 -In 11.12277 14.06458 8.19977 -0.00061 -0.00128 0.00065 -In 11.12277 8.19977 14.06458 -0.00061 0.00065 -0.00128 -In 8.19977 14.06458 11.12277 0.00065 -0.00128 -0.00061 -In 8.19977 11.12277 14.06458 0.00065 -0.00061 -0.00128 -In 14.03846 8.18054 5.25986 -0.000453 0.000678 0.00027 -In 14.03846 5.25986 8.18054 -0.000453 0.00027 0.000678 -In 8.18054 14.03846 5.25986 0.000678 -0.000453 0.00027 -In 5.25986 14.03846 8.18054 0.00027 -0.000453 0.000678 -In 8.18054 5.25986 14.03846 0.000678 0.00027 -0.000453 -In 5.25986 8.18054 14.03846 0.00027 0.000678 -0.000453 -In 11.12004 8.18675 2.34192 0.000179 0.000129 0.000683 -In 8.18675 11.12004 2.34192 0.000129 0.000179 0.000683 -In 11.12004 2.34192 8.18675 0.000179 0.000683 0.000129 -In 8.18675 2.34192 11.12004 0.000129 0.000683 0.000179 -In 2.34192 11.12004 8.18675 0.000683 0.000179 0.000129 -In 2.34192 8.18675 11.12004 0.000683 0.000129 0.000179 -In 8.1823 5.26757 2.3366 0.001496 -0.001994 0.000164 -In 8.1823 2.3366 5.26757 0.001496 0.000164 -0.001994 -In 5.26757 8.1823 2.3366 -0.001994 0.001496 0.000164 -In 5.26757 2.3366 8.1823 -0.001994 0.000164 0.001496 -In 2.3366 8.1823 5.26757 0.000164 0.001496 -0.001994 -In 2.3366 5.26757 8.1823 0.000164 -0.001994 0.001496 -In 14.09683 14.09683 11.13807 0.002121 0.002121 -0.001394 -In 14.09683 11.13807 14.09683 0.002121 -0.001394 0.002121 -In 11.13807 14.09683 14.09683 -0.001394 0.002121 0.002121 -In 16.9765 8.18959 8.18959 -0.000652 -8.0e-6 -8.0e-6 -In 14.04955 14.04955 5.26713 0.000301 0.000301 0.000155 -In 14.04955 5.26713 14.04955 0.000301 0.000155 0.000301 -In 8.18959 16.9765 8.18959 -8.0e-6 -0.000652 -8.0e-6 -In 8.18959 8.18959 16.9765 -8.0e-6 -8.0e-6 -0.000652 -In 5.26713 14.04955 14.04955 0.000155 0.000301 0.000301 -In 14.04938 11.11982 2.33965 0.000372 -0.000267 -0.000275 -In 11.11982 14.04938 2.33965 -0.000267 0.000372 -0.000275 -In 14.04938 2.33965 11.11982 0.000372 -0.000275 -0.000267 -In 11.11982 2.33965 14.04938 -0.000267 -0.000275 0.000372 -In 2.33965 14.04938 11.11982 -0.000275 0.000372 -0.000267 -In 14.05106 5.26082 2.32904 -0.000369 0.001429 0.000322 -In 2.33965 11.11982 14.04938 -0.000275 -0.000267 0.000372 -In 14.05106 2.32904 5.26082 -0.000369 0.000322 0.001429 -In 5.26082 14.05106 2.32904 0.001429 -0.000369 0.000322 -In 2.32904 14.05106 5.26082 0.000322 -0.000369 0.001429 -In 5.26082 2.32904 14.05106 0.001429 0.000322 -0.000369 -In 2.32904 5.26082 14.05106 0.000322 0.001429 -0.000369 -In 11.12335 2.31019 2.31019 -0.001918 0.000623 0.000623 -In 2.31019 11.12335 2.31019 0.000623 -0.001918 0.000623 -In 2.31019 2.31019 11.12335 0.000623 0.000623 -0.001918 -In 5.26399 2.34004 2.34004 0.000825 -0.000636 -0.000636 -In 2.34004 5.26399 2.34004 -0.000636 0.000825 -0.000636 -In 2.34004 2.34004 5.26399 -0.000636 -0.000636 0.000825 -In 16.98272 11.12559 11.12559 -0.000269 6.4e-5 6.4e-5 -In 11.12559 16.98272 11.12559 6.4e-5 -0.000269 6.4e-5 -In 11.12559 11.12559 16.98272 6.4e-5 6.4e-5 -0.000269 -In 16.97243 11.11546 5.26409 -1.7e-5 0.000668 -0.000155 -In 16.97243 5.26409 11.11546 -1.7e-5 -0.000155 0.000668 -In 11.11546 16.97243 5.26409 0.000668 -1.7e-5 -0.000155 -In 11.11546 5.26409 16.97243 0.000668 -0.000155 -1.7e-5 -In 5.26409 16.97243 11.11546 -0.000155 -1.7e-5 0.000668 -In 16.96489 5.26046 5.26046 -0.000106 0.000324 0.000324 -In 5.26409 11.11546 16.97243 -0.000155 0.000668 -1.7e-5 -In 5.26046 16.96489 5.26046 0.000324 -0.000106 0.000324 -In 5.26046 5.26046 16.96489 0.000324 0.000324 -0.000106 -In 16.98205 14.04809 8.19129 -0.000779 0.00044 5.5e-5 -In 14.04809 16.98205 8.19129 0.00044 -0.000779 5.5e-5 -In 16.98205 8.19129 14.04809 -0.000779 5.5e-5 0.00044 -In 14.04809 8.19129 16.98205 0.00044 5.5e-5 -0.000779 -In 8.19129 16.98205 14.04809 5.5e-5 -0.000779 0.00044 -In 8.19129 14.04809 16.98205 5.5e-5 0.00044 -0.000779 -In 16.97176 8.18886 2.3423 -0.000226 0.0002 -0.000987 -In 16.97176 2.3423 8.18886 -0.000226 -0.000987 0.0002 -In 8.18886 16.97176 2.3423 0.0002 -0.000226 -0.000987 -In 2.3423 16.97176 8.18886 -0.000987 -0.000226 0.0002 -In 8.18886 2.3423 16.97176 0.0002 -0.000987 -0.000226 -In 2.3423 8.18886 16.97176 -0.000987 0.0002 -0.000226 -In 16.98591 14.05571 14.05571 0.00111 -0.000222 -0.000222 -In 14.05571 16.98591 14.05571 -0.000222 0.00111 -0.000222 -In 14.05571 14.05571 16.98591 -0.000222 -0.000222 0.00111 -In 16.97402 14.05039 2.34155 -2.8e-5 -0.000732 0.000418 -In 14.05039 16.97402 2.34155 -0.000732 -2.8e-5 0.000418 -In 16.97402 2.34155 14.05039 -2.8e-5 0.000418 -0.000732 -In 14.05039 2.34155 16.97402 -0.000732 0.000418 -2.8e-5 -In 2.34155 16.97402 14.05039 0.000418 -2.8e-5 -0.000732 -In 2.34155 14.05039 16.97402 0.000418 -0.000732 -2.8e-5 -In 16.9754 2.33821 2.33821 -0.000121 0.000576 0.000576 -In 2.33821 16.9754 2.33821 0.000576 -0.000121 0.000576 -In 2.33821 2.33821 16.9754 0.000576 0.000576 -0.000121 -In 16.97931 16.97931 11.12568 0.000592 0.000592 -0.001204 -In 16.97931 11.12568 16.97931 0.000592 -0.001204 0.000592 -In 11.12568 16.97931 16.97931 -0.001204 0.000592 0.000592 -In 16.97587 16.97587 5.26455 -5.0e-6 -5.0e-6 0.001259 -In 16.97587 5.26455 16.97587 -5.0e-6 0.001259 -5.0e-6 -In 5.26455 16.97587 16.97587 0.001259 -5.0e-6 -5.0e-6 -In 16.97675 16.97675 16.97675 5.2e-5 5.2e-5 5.2e-5 -P 8.58848 8.58848 8.58848 0.002885 0.002885 0.002885 -P 9.89089 9.89089 9.89089 0.005082 0.005082 0.005082 -P 9.72276 6.6665 6.6665 -0.001368 -0.001741 -0.001741 -P 6.6665 9.72276 6.6665 -0.001741 -0.001368 -0.001741 -P 6.6665 6.6665 9.72276 -0.001741 -0.001741 -0.001368 -P 12.59448 9.68205 6.72076 -0.000332 0.001301 -0.000531 -P 12.59448 6.72076 9.68205 -0.000332 -0.000531 0.001301 -P 9.68205 12.59448 6.72076 0.001301 -0.000332 -0.000531 -P 9.68205 6.72076 12.59448 0.001301 -0.000531 -0.000332 -P 6.72076 12.59448 9.68205 -0.000531 -0.000332 0.001301 -P 6.72076 9.68205 12.59448 -0.000531 0.001301 -0.000332 -P 9.6545 9.6545 3.80062 0.000686 0.000686 -0.000456 -P 9.6545 3.80062 9.6545 0.000686 -0.000456 0.000686 -P 3.80062 9.6545 9.6545 -0.000456 0.000686 0.000686 -P 6.73639 6.73639 3.81323 -0.001855 -0.001855 -0.003099 -P 6.73639 3.81323 6.73639 -0.001855 -0.003099 -0.001855 -P 3.81323 6.73639 6.73639 -0.003099 -0.001855 -0.001855 -P 12.64923 12.64923 9.65207 0.00173 0.00173 -0.000666 -P 12.64923 9.65207 12.64923 0.00173 -0.000666 0.00173 -P 9.65207 12.64923 12.64923 -0.000666 0.00173 0.00173 -P 12.58585 6.71248 3.79008 -0.000889 7.1e-5 0.001408 -P 12.58585 3.79008 6.71248 -0.000889 0.001408 7.1e-5 -P 6.71248 12.58585 3.79008 7.1e-5 -0.000889 0.001408 -P 3.79008 12.58585 6.71248 0.001408 -0.000889 7.1e-5 -P 6.71248 3.79008 12.58585 7.1e-5 0.001408 -0.000889 -P 3.79008 6.71248 12.58585 0.001408 7.1e-5 -0.000889 -P 9.63629 3.7487 3.7487 0.001036 0.000586 0.000586 -P 3.7487 9.63629 3.7487 0.000586 0.001036 0.000586 -P 3.7487 3.7487 9.63629 0.000586 0.000586 0.001036 -P 15.52168 9.65956 9.65956 -0.00128 -6.3e-5 -6.3e-5 -P 9.65956 15.52168 9.65956 -6.3e-5 -0.00128 -6.3e-5 -P 9.65956 9.65956 15.52168 -6.3e-5 -6.3e-5 -0.00128 -P 15.50648 6.72867 6.72867 -0.001083 0.000257 0.000257 -P 12.58901 12.58901 3.79944 -0.000764 -0.000764 0.000348 -P 12.58901 3.79944 12.58901 -0.000764 0.000348 -0.000764 -P 6.72867 15.50648 6.72867 0.000257 -0.001083 0.000257 -P 6.72867 6.72867 15.50648 0.000257 0.000257 -0.001083 -P 3.79944 12.58901 12.58901 0.000348 -0.000764 -0.000764 -P 9.65419 6.72739 0.87601 1.1e-5 -7.0e-5 0.000379 -P 6.72739 9.65419 0.87601 -7.0e-5 1.1e-5 0.000379 -P 9.65419 0.87601 6.72739 1.1e-5 0.000379 -7.0e-5 -P 6.72739 0.87601 9.65419 -7.0e-5 0.000379 1.1e-5 -P 0.87601 9.65419 6.72739 0.000379 1.1e-5 -7.0e-5 -P 0.87601 6.72739 9.65419 0.000379 -7.0e-5 1.1e-5 -P 3.80513 3.80513 3.80513 -0.000985 -0.000985 -0.000985 -P 15.51579 12.58718 6.72873 -0.000746 -0.000442 0.001188 -P 12.58718 15.51579 6.72873 -0.000442 -0.000746 0.001188 -P 15.51579 6.72873 12.58718 -0.000746 0.001188 -0.000442 -P 12.58718 6.72873 15.51579 -0.000442 0.001188 -0.000746 -P 6.72873 15.51579 12.58718 0.001188 -0.000746 -0.000442 -P 6.72873 12.58718 15.51579 0.001188 -0.000442 -0.000746 -P 15.50509 9.6515 3.80467 0.000164 -0.000684 -0.000263 -P 15.50509 3.80467 9.6515 0.000164 -0.000263 -0.000684 -P 9.6515 15.50509 3.80467 -0.000684 0.000164 -0.000263 -P 9.6515 3.80467 15.50509 -0.000684 -0.000263 0.000164 -P 3.80467 15.50509 9.6515 -0.000263 0.000164 -0.000684 -P 3.80467 9.6515 15.50509 -0.000263 -0.000684 0.000164 -P 12.58366 9.65546 0.88029 0.000385 -0.000668 -0.000406 -P 9.65546 12.58366 0.88029 -0.000668 0.000385 -0.000406 -P 12.58366 0.88029 9.65546 0.000385 -0.000406 -0.000668 -P 9.65546 0.88029 12.58366 -0.000668 -0.000406 0.000385 -P 0.88029 12.58366 9.65546 -0.000406 0.000385 -0.000668 -P 0.88029 9.65546 12.58366 -0.000406 -0.000668 0.000385 -P 6.72242 3.80339 0.87126 0.001086 -0.000939 -0.000602 -P 6.72242 0.87126 3.80339 0.001086 -0.000602 -0.000939 -P 3.80339 6.72242 0.87126 -0.000939 0.001086 -0.000602 -P 3.80339 0.87126 6.72242 -0.000939 -0.000602 0.001086 -P 0.87126 6.72242 3.80339 -0.000602 0.001086 -0.000939 -P 0.87126 3.80339 6.72242 -0.000602 -0.000939 0.001086 -P 15.52573 12.59336 12.59336 -0.00096 3.8e-5 3.8e-5 -P 12.59336 15.52573 12.59336 3.8e-5 -0.00096 3.8e-5 -P 12.59336 12.59336 15.52573 3.8e-5 3.8e-5 -0.00096 -P 15.50619 3.79677 3.79677 -0.000535 0.000399 0.000399 -P 3.79677 15.50619 3.79677 0.000399 -0.000535 0.000399 -P 3.79677 3.79677 15.50619 0.000399 0.000399 -0.000535 -P 12.58161 3.79949 0.87002 -0.000744 -0.00049 0.001449 -P 12.58161 0.87002 3.79949 -0.000744 0.001449 -0.00049 -P 3.79949 12.58161 0.87002 -0.00049 -0.000744 0.001449 -P 0.87002 12.58161 3.79949 0.001449 -0.000744 -0.00049 -P 3.79949 0.87002 12.58161 -0.00049 0.001449 -0.000744 -P 0.87002 3.79949 12.58161 0.001449 -0.00049 -0.000744 -P 15.53147 15.53147 9.64712 0.001636 0.001636 -0.000364 -P 15.53147 9.64712 15.53147 0.001636 -0.000364 0.001636 -P 9.64712 15.53147 15.53147 -0.000364 0.001636 0.001636 -P 15.5142 6.72611 0.87466 -3.3e-5 0.000497 -0.000618 -P 15.5142 0.87466 6.72611 -3.3e-5 -0.000618 0.000497 -P 6.72611 15.5142 0.87466 0.000497 -3.3e-5 -0.000618 -P 0.87466 15.5142 6.72611 -0.000618 -3.3e-5 0.000497 -P 6.72611 0.87466 15.5142 0.000497 -0.000618 -3.3e-5 -P 0.87466 6.72611 15.5142 -0.000618 0.000497 -3.3e-5 -P 9.64584 0.86348 0.86348 -7.1e-5 0.000341 0.000341 -P 0.86348 9.64584 0.86348 0.000341 -7.1e-5 0.000341 -P 0.86348 0.86348 9.64584 0.000341 0.000341 -7.1e-5 -P 15.51208 15.51208 3.80422 0.000667 0.000667 0.0002 -P 15.51208 3.80422 15.51208 0.000667 0.0002 0.000667 -P 15.51399 12.5849 0.88035 0.001178 -0.001026 -0.000555 -P 12.5849 15.51399 0.88035 -0.001026 0.001178 -0.000555 -P 3.80422 15.51208 15.51208 0.0002 0.000667 0.000667 -P 15.51399 0.88035 12.5849 0.001178 -0.000555 -0.001026 -P 12.5849 0.88035 15.51399 -0.001026 -0.000555 0.001178 -P 0.88035 15.51399 12.5849 -0.000555 0.001178 -0.001026 -P 0.88035 12.5849 15.51399 -0.000555 -0.001026 0.001178 -P 3.80129 0.8768 0.8768 0.000631 -0.000796 -0.000796 -P 0.8768 3.80129 0.8768 -0.000796 0.000631 -0.000796 -P 0.8768 0.8768 3.80129 -0.000796 -0.000796 0.000631 -P 15.51435 15.51435 15.51435 2.2e-5 2.2e-5 2.2e-5 -P 15.51083 0.8763 0.8763 -0.000517 0.000304 0.000304 -P 0.8763 15.51083 0.8763 0.000304 -0.000517 0.000304 -P 0.8763 0.8763 15.51083 0.000304 0.000304 -0.000517 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.55828531 stress="-7.05199 0.58356 0.58356 0.58356 -7.05199 0.58356 0.58356 0.58356 -7.05199" pbc="T T T" -In 11.19023 8.19042 8.19042 0.000372 -0.002087 -0.002087 -In 8.19042 11.19023 8.19042 -0.002087 0.000372 -0.002087 -In 8.19042 8.19042 11.19023 -0.002087 -0.002087 0.000372 -In 8.20221 8.20221 5.2907 -0.002629 -0.002629 -6.0e-6 -In 8.20221 5.2907 8.20221 -0.002629 -6.0e-6 -0.002629 -In 5.2907 8.20221 8.20221 -6.0e-6 -0.002629 -0.002629 -In 11.34565 11.34565 11.34565 0.002792 0.002792 0.002792 -In 11.11991 11.11991 5.24668 -0.000496 -0.000496 -0.000674 -In 11.11991 5.24668 11.11991 -0.000496 -0.000674 -0.000496 -In 5.24668 11.11991 11.11991 -0.000674 -0.000496 -0.000496 -In 11.11605 5.18608 5.18608 0.004893 0.000336 0.000336 -In 5.18608 11.11605 5.18608 0.000336 0.004893 0.000336 -In 5.18608 5.18608 11.11605 0.000336 0.000336 0.004893 -In 5.26872 5.26872 5.26872 -0.000822 -0.000822 -0.000822 -In 14.06436 11.12266 8.19979 -0.000537 -0.000459 0.000127 -In 14.06436 8.19979 11.12266 -0.000537 0.000127 -0.000459 -In 11.12266 14.06436 8.19979 -0.000459 -0.000537 0.000127 -In 11.12266 8.19979 14.06436 -0.000459 0.000127 -0.000537 -In 8.19979 14.06436 11.12266 0.000127 -0.000537 -0.000459 -In 8.19979 11.12266 14.06436 0.000127 -0.000459 -0.000537 -In 14.03839 8.18072 5.25993 -0.000668 -0.000171 0.000939 -In 14.03839 5.25993 8.18072 -0.000668 0.000939 -0.000171 -In 8.18072 14.03839 5.25993 -0.000171 -0.000668 0.000939 -In 5.25993 14.03839 8.18072 0.000939 -0.000668 -0.000171 -In 8.18072 5.25993 14.03839 -0.000171 0.000939 -0.000668 -In 5.25993 8.18072 14.03839 0.000939 -0.000171 -0.000668 -In 11.12001 8.18687 2.34199 2.8e-5 -0.000512 0.000517 -In 8.18687 11.12001 2.34199 -0.000512 2.8e-5 0.000517 -In 11.12001 2.34199 8.18687 2.8e-5 0.000517 -0.000512 -In 8.18687 2.34199 11.12001 -0.000512 0.000517 2.8e-5 -In 2.34199 11.12001 8.18687 0.000517 2.8e-5 -0.000512 -In 2.34199 8.18687 11.12001 0.000517 -0.000512 2.8e-5 -In 8.18252 5.26724 2.33663 0.000122 0.000997 -0.000377 -In 8.18252 2.33663 5.26724 0.000122 -0.000377 0.000997 -In 5.26724 8.18252 2.33663 0.000997 0.000122 -0.000377 -In 5.26724 2.33663 8.18252 0.000997 -0.000377 0.000122 -In 2.33663 8.18252 5.26724 -0.000377 0.000122 0.000997 -In 2.33663 5.26724 8.18252 -0.000377 0.000997 0.000122 -In 14.09691 14.09691 11.13787 0.002261 0.002261 0.000985 -In 14.09691 11.13787 14.09691 0.002261 0.000985 0.002261 -In 11.13787 14.09691 14.09691 0.000985 0.002261 0.002261 -In 16.97643 8.18963 8.18963 -0.00081 -0.000266 -0.000266 -In 14.0497 14.0497 5.26707 -0.001409 -0.001409 0.000734 -In 14.0497 5.26707 14.0497 -0.001409 0.000734 -0.001409 -In 8.18963 16.97643 8.18963 -0.000266 -0.00081 -0.000266 -In 8.18963 8.18963 16.97643 -0.000266 -0.000266 -0.00081 -In 5.26707 14.0497 14.0497 0.000734 -0.001409 -0.001409 -In 14.04952 11.11979 2.33955 -0.001259 -0.000256 0.000877 -In 11.11979 14.04952 2.33955 -0.000256 -0.001259 0.000877 -In 14.04952 2.33955 11.11979 -0.001259 0.000877 -0.000256 -In 11.11979 2.33955 14.04952 -0.000256 0.000877 -0.001259 -In 2.33955 14.04952 11.11979 0.000877 -0.001259 -0.000256 -In 14.05102 5.26089 2.3291 -0.001464 0.00196 0.001178 -In 2.33955 11.11979 14.04952 0.000877 -0.000256 -0.001259 -In 14.05102 2.3291 5.26089 -0.001464 0.001178 0.00196 -In 5.26089 14.05102 2.3291 0.00196 -0.001464 0.001178 -In 2.3291 14.05102 5.26089 0.001178 -0.001464 0.00196 -In 5.26089 2.3291 14.05102 0.00196 0.001178 -0.001464 -In 2.3291 5.26089 14.05102 0.001178 0.00196 -0.001464 -In 11.12305 2.3104 2.3104 -0.000504 0.00013 0.00013 -In 2.3104 11.12305 2.3104 0.00013 -0.000504 0.00013 -In 2.3104 2.3104 11.12305 0.00013 0.00013 -0.000504 -In 5.26403 2.33991 2.33991 0.000619 0.000329 0.000329 -In 2.33991 5.26403 2.33991 0.000329 0.000619 0.000329 -In 2.33991 2.33991 5.26403 0.000329 0.000329 0.000619 -In 16.98276 11.12558 11.12558 -0.00149 -0.000444 -0.000444 -In 11.12558 16.98276 11.12558 -0.000444 -0.00149 -0.000444 -In 11.12558 11.12558 16.98276 -0.000444 -0.000444 -0.00149 -In 16.97239 11.11549 5.264 0.000576 0.00075 0.001491 -In 16.97239 5.264 11.11549 0.000576 0.001491 0.00075 -In 11.11549 16.97239 5.264 0.00075 0.000576 0.001491 -In 11.11549 5.264 16.97239 0.00075 0.001491 0.000576 -In 5.264 16.97239 11.11549 0.001491 0.000576 0.00075 -In 16.96494 5.26042 5.26042 -0.000469 0.002053 0.002053 -In 5.264 11.11549 16.97239 0.001491 0.00075 0.000576 -In 5.26042 16.96494 5.26042 0.002053 -0.000469 0.002053 -In 5.26042 5.26042 16.96494 0.002053 0.002053 -0.000469 -In 16.98192 14.04828 8.19136 -0.00018 -0.002184 -0.00063 -In 14.04828 16.98192 8.19136 -0.002184 -0.00018 -0.00063 -In 16.98192 8.19136 14.04828 -0.00018 -0.00063 -0.002184 -In 14.04828 8.19136 16.98192 -0.002184 -0.00063 -0.00018 -In 8.19136 16.98192 14.04828 -0.00063 -0.00018 -0.002184 -In 8.19136 14.04828 16.98192 -0.00063 -0.002184 -0.00018 -In 16.9717 8.18887 2.34213 -9.6e-5 7.8e-5 0.000463 -In 16.9717 2.34213 8.18887 -9.6e-5 0.000463 7.8e-5 -In 8.18887 16.9717 2.34213 7.8e-5 -9.6e-5 0.000463 -In 2.34213 16.9717 8.18887 0.000463 -9.6e-5 7.8e-5 -In 8.18887 2.34213 16.9717 7.8e-5 0.000463 -9.6e-5 -In 2.34213 8.18887 16.9717 0.000463 7.8e-5 -9.6e-5 -In 16.98605 14.05577 14.05577 -0.000423 -0.001193 -0.001193 -In 14.05577 16.98605 14.05577 -0.001193 -0.000423 -0.001193 -In 14.05577 14.05577 16.98605 -0.001193 -0.001193 -0.000423 -In 16.97394 14.05034 2.34155 0.001477 -0.001054 0.000741 -In 14.05034 16.97394 2.34155 -0.001054 0.001477 0.000741 -In 16.97394 2.34155 14.05034 0.001477 0.000741 -0.001054 -In 14.05034 2.34155 16.97394 -0.001054 0.000741 0.001477 -In 2.34155 16.97394 14.05034 0.000741 0.001477 -0.001054 -In 2.34155 14.05034 16.97394 0.000741 -0.001054 0.001477 -In 16.97536 2.33826 2.33826 4.3e-5 0.000571 0.000571 -In 2.33826 16.97536 2.33826 0.000571 4.3e-5 0.000571 -In 2.33826 2.33826 16.97536 0.000571 0.000571 4.3e-5 -In 16.97931 16.97931 11.12556 0.001612 0.001612 -0.00053 -In 16.97931 11.12556 16.97931 0.001612 -0.00053 0.001612 -In 11.12556 16.97931 16.97931 -0.00053 0.001612 0.001612 -In 16.97583 16.97583 5.26466 0.000458 0.000458 0.000868 -In 16.97583 5.26466 16.97583 0.000458 0.000868 0.000458 -In 5.26466 16.97583 16.97583 0.000868 0.000458 0.000458 -In 16.97675 16.97675 16.97675 0.00063 0.00063 0.00063 -P 8.58927 8.58927 8.58927 0.000185 0.000185 0.000185 -P 9.8914 9.8914 9.8914 0.008044 0.008044 0.008044 -P 9.72244 6.66605 6.66605 -0.001365 0.001363 0.001363 -P 6.66605 9.72244 6.66605 0.001363 -0.001365 0.001363 -P 6.66605 6.66605 9.72244 0.001363 0.001363 -0.001365 -P 12.59429 9.68216 6.72073 0.000127 0.000139 0.000446 -P 12.59429 6.72073 9.68216 0.000127 0.000446 0.000139 -P 9.68216 12.59429 6.72073 0.000139 0.000127 0.000446 -P 9.68216 6.72073 12.59429 0.000139 0.000446 0.000127 -P 6.72073 12.59429 9.68216 0.000446 0.000127 0.000139 -P 6.72073 9.68216 12.59429 0.000446 0.000139 0.000127 -P 9.65454 9.65454 3.80078 0.000504 0.000504 -0.002193 -P 9.65454 3.80078 9.65454 0.000504 -0.002193 0.000504 -P 3.80078 9.65454 9.65454 -0.002193 0.000504 0.000504 -P 6.7361 6.7361 3.813 -0.000602 -0.000602 -0.004348 -P 6.7361 3.813 6.7361 -0.000602 -0.004348 -0.000602 -P 3.813 6.7361 6.7361 -0.004348 -0.000602 -0.000602 -P 12.64955 12.64955 9.65187 -0.000429 -0.000429 0.001441 -P 12.64955 9.65187 12.64955 -0.000429 0.001441 -0.000429 -P 9.65187 12.64955 12.64955 0.001441 -0.000429 -0.000429 -P 12.5857 6.71264 3.79032 0.000214 -0.000824 -0.000297 -P 12.5857 3.79032 6.71264 0.000214 -0.000297 -0.000824 -P 6.71264 12.5857 3.79032 -0.000824 0.000214 -0.000297 -P 3.79032 12.5857 6.71264 -0.000297 0.000214 -0.000824 -P 6.71264 3.79032 12.5857 -0.000824 -0.000297 0.000214 -P 3.79032 6.71264 12.5857 -0.000297 -0.000824 0.000214 -P 9.63656 3.74907 3.74907 -0.001136 -0.002614 -0.002614 -P 3.74907 9.63656 3.74907 -0.002614 -0.001136 -0.002614 -P 3.74907 3.74907 9.63656 -0.002614 -0.002614 -0.001136 -P 15.52144 9.65951 9.65951 0.00021 0.000693 0.000693 -P 9.65951 15.52144 9.65951 0.000693 0.00021 0.000693 -P 9.65951 9.65951 15.52144 0.000693 0.000693 0.00021 -P 15.50632 6.72877 6.72877 -5.3e-5 -0.000772 -0.000772 -P 12.5889 12.5889 3.79951 0.000505 0.000505 -0.000709 -P 12.5889 3.79951 12.5889 0.000505 -0.000709 0.000505 -P 6.72877 15.50632 6.72877 -0.000772 -5.3e-5 -0.000772 -P 6.72877 6.72877 15.50632 -0.000772 -0.000772 -5.3e-5 -P 3.79951 12.5889 12.5889 -0.000709 0.000505 0.000505 -P 9.65415 6.7275 0.876 0.000702 -0.001327 0.000633 -P 6.7275 9.65415 0.876 -0.001327 0.000702 0.000633 -P 9.65415 0.876 6.7275 0.000702 0.000633 -0.001327 -P 6.7275 0.876 9.65415 -0.001327 0.000633 0.000702 -P 0.876 9.65415 6.7275 0.000633 0.000702 -0.001327 -P 0.876 6.7275 9.65415 0.000633 -0.001327 0.000702 -P 3.80506 3.80506 3.80506 -0.001746 -0.001746 -0.001746 -P 15.51565 12.58707 6.72884 0.000257 0.000546 0.000564 -P 12.58707 15.51565 6.72884 0.000546 0.000257 0.000564 -P 15.51565 6.72884 12.58707 0.000257 0.000564 0.000546 -P 12.58707 6.72884 15.51565 0.000546 0.000564 0.000257 -P 6.72884 15.51565 12.58707 0.000564 0.000257 0.000546 -P 6.72884 12.58707 15.51565 0.000564 0.000546 0.000257 -P 15.50505 9.65143 3.80478 0.000627 -0.000334 -0.001874 -P 15.50505 3.80478 9.65143 0.000627 -0.001874 -0.000334 -P 9.65143 15.50505 3.80478 -0.000334 0.000627 -0.001874 -P 9.65143 3.80478 15.50505 -0.000334 -0.001874 0.000627 -P 3.80478 15.50505 9.65143 -0.001874 0.000627 -0.000334 -P 3.80478 9.65143 15.50505 -0.001874 -0.000334 0.000627 -P 12.58359 9.65543 0.88026 0.001851 -0.000869 -0.000685 -P 9.65543 12.58359 0.88026 -0.000869 0.001851 -0.000685 -P 12.58359 0.88026 9.65543 0.001851 -0.000685 -0.000869 -P 9.65543 0.88026 12.58359 -0.000869 -0.000685 0.001851 -P 0.88026 12.58359 9.65543 -0.000685 0.001851 -0.000869 -P 0.88026 9.65543 12.58359 -0.000685 -0.000869 0.001851 -P 6.72251 3.80338 0.87125 0.001052 -0.00199 -0.001197 -P 6.72251 0.87125 3.80338 0.001052 -0.001197 -0.00199 -P 3.80338 6.72251 0.87125 -0.00199 0.001052 -0.001197 -P 3.80338 0.87125 6.72251 -0.00199 -0.001197 0.001052 -P 0.87125 6.72251 3.80338 -0.001197 0.001052 -0.00199 -P 0.87125 3.80338 6.72251 -0.001197 -0.00199 0.001052 -P 15.52566 12.5933 12.5933 -0.000184 0.00102 0.00102 -P 12.5933 15.52566 12.5933 0.00102 -0.000184 0.00102 -P 12.5933 12.5933 15.52566 0.00102 0.00102 -0.000184 -P 15.50619 3.79687 3.79687 -0.000828 -0.000284 -0.000284 -P 3.79687 15.50619 3.79687 -0.000284 -0.000828 -0.000284 -P 3.79687 3.79687 15.50619 -0.000284 -0.000284 -0.000828 -P 12.5815 3.79947 0.87019 4.9e-5 -0.000625 0.000554 -P 12.5815 0.87019 3.79947 4.9e-5 0.000554 -0.000625 -P 3.79947 12.5815 0.87019 -0.000625 4.9e-5 0.000554 -P 0.87019 12.5815 3.79947 0.000554 4.9e-5 -0.000625 -P 3.79947 0.87019 12.5815 -0.000625 0.000554 4.9e-5 -P 0.87019 3.79947 12.5815 0.000554 -0.000625 4.9e-5 -P 15.53155 15.53155 9.64722 0.001836 0.001836 -0.000853 -P 15.53155 9.64722 15.53155 0.001836 -0.000853 0.001836 -P 9.64722 15.53155 15.53155 -0.000853 0.001836 0.001836 -P 15.51414 6.72611 0.87465 -0.000159 0.000427 -0.000964 -P 15.51414 0.87465 6.72611 -0.000159 -0.000964 0.000427 -P 6.72611 15.51414 0.87465 0.000427 -0.000159 -0.000964 -P 0.87465 15.51414 6.72611 -0.000964 -0.000159 0.000427 -P 6.72611 0.87465 15.51414 0.000427 -0.000964 -0.000159 -P 0.87465 6.72611 15.51414 -0.000964 0.000427 -0.000159 -P 9.64588 0.86358 0.86358 -0.000201 -0.00015 -0.00015 -P 0.86358 9.64588 0.86358 -0.00015 -0.000201 -0.00015 -P 0.86358 0.86358 9.64588 -0.00015 -0.00015 -0.000201 -P 15.51214 15.51214 3.80421 0.000516 0.000516 -0.000109 -P 15.51214 3.80421 15.51214 0.000516 -0.000109 0.000516 -P 15.51409 12.58481 0.8803 0.000795 -0.00054 -0.000458 -P 12.58481 15.51409 0.8803 -0.00054 0.000795 -0.000458 -P 3.80421 15.51214 15.51214 -0.000109 0.000516 0.000516 -P 15.51409 0.8803 12.58481 0.000795 -0.000458 -0.00054 -P 12.58481 0.8803 15.51409 -0.00054 -0.000458 0.000795 -P 0.8803 15.51409 12.58481 -0.000458 0.000795 -0.00054 -P 0.8803 12.58481 15.51409 -0.000458 -0.00054 0.000795 -P 3.80135 0.87675 0.87675 2.3e-5 -0.001062 -0.001062 -P 0.87675 3.80135 0.87675 -0.001062 2.3e-5 -0.001062 -P 0.87675 0.87675 3.80135 -0.001062 -0.001062 2.3e-5 -P 15.51438 15.51438 15.51438 -8.7e-5 -8.7e-5 -8.7e-5 -P 15.5108 0.87633 0.87633 -0.000582 8.1e-5 8.1e-5 -P 0.87633 15.5108 0.87633 8.1e-5 -0.000582 8.1e-5 -P 0.87633 0.87633 15.5108 8.1e-5 8.1e-5 -0.000582 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.19983268 stress="-6.18596 -0.0 0.0 -0.0 -6.18596 -0.0 0.0 -0.0 -6.18596" pbc="T T T" -In 11.8664 8.78064 8.78064 -0.014756 0.0 0.0 -In 8.78064 11.8664 8.78064 -0.0 -0.014756 0.0 -In 8.78064 8.78064 11.8664 -0.0 0.0 -0.014756 -In 8.78064 8.78064 5.69487 -0.0 0.0 0.014756 -In 8.78064 5.69487 8.78064 -0.0 0.014756 0.0 -In 5.69487 8.78064 8.78064 0.014756 0.0 0.0 -In 11.69737 11.69737 11.69737 0.006262 0.006262 0.006262 -In 11.715 11.715 5.84628 0.001926 0.001926 -0.001926 -In 11.715 5.84628 11.715 0.001926 -0.001926 0.001926 -In 5.84628 11.715 11.715 -0.001926 0.001926 0.001926 -In 11.69737 5.8639 5.8639 0.006262 -0.006262 -0.006262 -In 5.8639 11.69737 5.8639 -0.006262 0.006262 -0.006262 -In 5.8639 5.8639 11.69737 -0.006262 -0.006262 0.006262 -In 5.84628 5.84628 5.84628 -0.001926 -0.001926 -0.001926 -In 14.65973 11.73501 8.78765 -0.002797 -0.003853 0.004059 -In 14.65973 8.78765 11.73501 -0.002797 0.004059 -0.003853 -In 11.73501 14.65973 8.78765 -0.003853 -0.002797 0.004059 -In 11.73501 8.78765 14.65973 -0.003853 0.004059 -0.002797 -In 8.78765 14.65973 11.73501 0.004059 -0.002797 -0.003853 -In 8.78765 11.73501 14.65973 0.004059 -0.003853 -0.002797 -In 14.65973 8.77363 5.82627 -0.002797 -0.004059 0.003853 -In 14.65973 5.82627 8.77363 -0.002797 0.003853 -0.004059 -In 8.77363 14.65973 5.82627 -0.004059 -0.002797 0.003853 -In 5.82627 14.65973 8.77363 0.003853 -0.002797 -0.004059 -In 8.77363 5.82627 14.65973 -0.004059 0.003853 -0.002797 -In 5.82627 8.77363 14.65973 0.003853 -0.004059 -0.002797 -In 11.73501 8.77363 2.90154 -0.003853 -0.004059 0.002797 -In 8.77363 11.73501 2.90154 -0.004059 -0.003853 0.002797 -In 11.73501 2.90154 8.77363 -0.003853 0.002797 -0.004059 -In 8.77363 2.90154 11.73501 -0.004059 0.002797 -0.003853 -In 2.90154 11.73501 8.77363 0.002797 -0.003853 -0.004059 -In 2.90154 8.77363 11.73501 0.002797 -0.004059 -0.003853 -In 8.78765 5.82627 2.90154 0.004059 0.003853 0.002797 -In 8.78765 2.90154 5.82627 0.004059 0.002797 0.003853 -In 5.82627 8.78765 2.90154 0.003853 0.004059 0.002797 -In 5.82627 2.90154 8.78765 0.003853 0.002797 0.004059 -In 2.90154 8.78765 5.82627 0.002797 0.004059 0.003853 -In 2.90154 5.82627 8.78765 0.002797 0.003853 0.004059 -In 14.63881 14.63881 11.71025 -0.00282 -0.00282 0.001644 -In 14.63881 11.71025 14.63881 -0.00282 0.001644 -0.00282 -In 11.71025 14.63881 14.63881 0.001644 -0.00282 -0.00282 -In 0.0 8.78064 8.78064 -0.0 0.0 0.0 -In 14.63934 14.63934 5.84909 0.000178 0.000178 -0.000845 -In 14.63934 5.84909 14.63934 0.000178 -0.000845 0.000178 -In 8.78064 0.0 8.78064 -0.0 0.0 0.0 -In 8.78064 8.78064 0.0 -0.0 0.0 0.0 -In 5.84909 14.63934 14.63934 -0.000845 0.000178 0.000178 -In 14.63934 11.71218 2.92193 0.000178 0.000845 -0.000178 -In 11.71218 14.63934 2.92193 0.000845 0.000178 -0.000178 -In 14.63934 2.92193 11.71218 0.000178 -0.000178 0.000845 -In 11.71218 2.92193 14.63934 0.000845 -0.000178 0.000178 -In 2.92193 14.63934 11.71218 -0.000178 0.000178 0.000845 -In 14.63881 5.85103 2.92246 -0.00282 -0.001644 0.00282 -In 2.92193 11.71218 14.63934 -0.000178 0.000845 0.000178 -In 14.63881 2.92246 5.85103 -0.00282 0.00282 -0.001644 -In 5.85103 14.63881 2.92246 -0.001644 -0.00282 0.00282 -In 2.92246 14.63881 5.85103 0.00282 -0.00282 -0.001644 -In 5.85103 2.92246 14.63881 -0.001644 0.00282 -0.00282 -In 2.92246 5.85103 14.63881 0.00282 -0.001644 -0.00282 -In 11.71025 2.92246 2.92246 0.001644 0.00282 0.00282 -In 2.92246 11.71025 2.92246 0.00282 0.001644 0.00282 -In 2.92246 2.92246 11.71025 0.00282 0.00282 0.001644 -In 5.84909 2.92193 2.92193 -0.000845 -0.000178 -0.000178 -In 2.92193 5.84909 2.92193 -0.000178 -0.000845 -0.000178 -In 2.92193 2.92193 5.84909 -0.000178 -0.000178 -0.000845 -In 17.55985 11.71241 11.71241 -0.005346 -0.001276 -0.001276 -In 11.71241 17.55985 11.71241 -0.001276 -0.005346 -0.001276 -In 11.71241 11.71241 17.55985 -0.001276 -0.001276 -0.005346 -In 0.00143 11.71241 5.84887 0.005346 -0.001276 0.001276 -In 0.00143 5.84887 11.71241 0.005346 0.001276 -0.001276 -In 11.71241 0.00143 5.84887 -0.001276 0.005346 0.001276 -In 11.71241 5.84887 0.00143 -0.001276 0.001276 0.005346 -In 5.84887 0.00143 11.71241 0.001276 0.005346 -0.001276 -In 17.55985 5.84887 5.84887 -0.005346 0.001276 0.001276 -In 5.84887 11.71241 0.00143 0.001276 -0.001276 0.005346 -In 5.84887 17.55985 5.84887 0.001276 -0.005346 0.001276 -In 5.84887 5.84887 17.55985 0.001276 0.001276 -0.005346 -In 0.0 14.64829 8.78064 -0.0 -0.002264 0.0 -In 14.64829 0.0 8.78064 -0.002264 0.0 0.0 -In 0.0 8.78064 14.64829 -0.0 0.0 -0.002264 -In 14.64829 8.78064 0.0 -0.002264 0.0 0.0 -In 8.78064 0.0 14.64829 -0.0 0.0 -0.002264 -In 8.78064 14.64829 0.0 -0.0 -0.002264 0.0 -In 0.0 8.78064 2.91298 -0.0 0.0 0.002264 -In 0.0 2.91298 8.78064 -0.0 0.002264 0.0 -In 8.78064 0.0 2.91298 -0.0 0.0 0.002264 -In 2.91298 0.0 8.78064 0.002264 0.0 0.0 -In 8.78064 2.91298 0.0 -0.0 0.002264 0.0 -In 2.91298 8.78064 0.0 0.002264 0.0 0.0 -In 17.56105 14.63617 14.63617 -0.001964 0.000835 0.000835 -In 14.63617 17.56105 14.63617 0.000835 -0.001964 0.000835 -In 14.63617 14.63617 17.56105 0.000835 0.000835 -0.001964 -In 0.00022 14.63617 2.9251 0.001964 0.000835 -0.000835 -In 14.63617 0.00022 2.9251 0.000835 0.001964 -0.000835 -In 0.00022 2.9251 14.63617 0.001964 -0.000835 0.000835 -In 14.63617 2.9251 0.00022 0.000835 -0.000835 0.001964 -In 2.9251 0.00022 14.63617 -0.000835 0.001964 0.000835 -In 2.9251 14.63617 0.00022 -0.000835 0.000835 0.001964 -In 17.56105 2.9251 2.9251 -0.001964 -0.000835 -0.000835 -In 2.9251 17.56105 2.9251 -0.000835 -0.001964 -0.000835 -In 2.9251 2.9251 17.56105 -0.000835 -0.000835 -0.001964 -In 0.0 0.0 11.70785 -0.0 0.0 0.00848 -In 0.0 11.70785 0.0 -0.0 0.00848 0.0 -In 11.70785 0.0 0.0 0.00848 0.0 0.0 -In 0.0 0.0 5.85343 -0.0 0.0 -0.00848 -In 0.0 5.85343 0.0 -0.0 -0.00848 0.0 -In 5.85343 0.0 0.0 -0.00848 0.0 0.0 -In 0.0 0.0 0.0 -0.0 0.0 0.0 -P 8.78064 8.78064 8.78064 -0.0 0.0 0.0 -P 10.17106 10.17106 10.17106 -0.017036 -0.017036 -0.017036 -P 10.17106 7.39022 7.39022 -0.017036 0.017036 0.017036 -P 7.39022 10.17106 7.39022 0.017036 -0.017036 0.017036 -P 7.39022 7.39022 10.17106 0.017036 0.017036 -0.017036 -P 13.22605 10.27718 7.2841 -0.00899 -0.00553 0.00553 -P 13.22605 7.2841 10.27718 -0.00899 0.00553 -0.00553 -P 10.27718 13.22605 7.2841 -0.00553 -0.00899 0.00553 -P 10.27718 7.2841 13.22605 -0.00553 0.00553 -0.00899 -P 7.2841 13.22605 10.27718 0.00553 -0.00899 -0.00553 -P 7.2841 10.27718 13.22605 0.00553 -0.00553 -0.00899 -P 10.27718 10.27718 4.33523 -0.00553 -0.00553 0.00899 -P 10.27718 4.33523 10.27718 -0.00553 0.00899 -0.00553 -P 4.33523 10.27718 10.27718 0.00899 -0.00553 -0.00553 -P 7.2841 7.2841 4.33523 0.00553 0.00553 0.00899 -P 7.2841 4.33523 7.2841 0.00553 0.00899 0.00553 -P 4.33523 7.2841 7.2841 0.00899 0.00553 0.00553 -P 13.17677 13.17677 10.24812 -0.009394 -0.009394 -0.002627 -P 13.17677 10.24812 13.17677 -0.009394 -0.002627 -0.009394 -P 10.24812 13.17677 13.17677 -0.002627 -0.009394 -0.009394 -P 13.17677 7.31315 4.38451 -0.009394 0.002627 0.009394 -P 13.17677 4.38451 7.31315 -0.009394 0.009394 0.002627 -P 7.31315 13.17677 4.38451 0.002627 -0.009394 0.009394 -P 4.38451 13.17677 7.31315 0.009394 -0.009394 0.002627 -P 7.31315 4.38451 13.17677 0.002627 0.009394 -0.009394 -P 4.38451 7.31315 13.17677 0.009394 0.002627 -0.009394 -P 10.24812 4.38451 4.38451 -0.002627 0.009394 0.009394 -P 4.38451 10.24812 4.38451 0.009394 -0.002627 0.009394 -P 4.38451 4.38451 10.24812 0.009394 0.009394 -0.002627 -P 16.10233 10.24638 10.24638 -0.003046 -0.000562 -0.000562 -P 10.24638 16.10233 10.24638 -0.000562 -0.003046 -0.000562 -P 10.24638 10.24638 16.10233 -0.000562 -0.000562 -0.003046 -P 16.10233 7.3149 7.3149 -0.003046 0.000562 0.000562 -P 13.1771 13.1771 4.38418 -0.001901 -0.001901 0.001901 -P 13.1771 4.38418 13.1771 -0.001901 0.001901 -0.001901 -P 7.3149 16.10233 7.3149 0.000562 -0.003046 0.000562 -P 7.3149 7.3149 16.10233 0.000562 0.000562 -0.003046 -P 4.38418 13.1771 13.1771 0.001901 -0.001901 -0.001901 -P 10.24638 7.3149 1.45894 -0.000562 0.000562 0.003046 -P 7.3149 10.24638 1.45894 0.000562 -0.000562 0.003046 -P 10.24638 1.45894 7.3149 -0.000562 0.003046 0.000562 -P 7.3149 1.45894 10.24638 0.000562 0.003046 -0.000562 -P 1.45894 10.24638 7.3149 0.003046 -0.000562 0.000562 -P 1.45894 7.3149 10.24638 0.003046 0.000562 -0.000562 -P 4.38418 4.38418 4.38418 0.001901 0.001901 0.001901 -P 16.11012 13.18458 7.31115 -0.002616 -0.001696 -0.001295 -P 13.18458 16.11012 7.31115 -0.001696 -0.002616 -0.001295 -P 16.11012 7.31115 13.18458 -0.002616 -0.001295 -0.001696 -P 13.18458 7.31115 16.11012 -0.001696 -0.001295 -0.002616 -P 7.31115 16.11012 13.18458 -0.001295 -0.002616 -0.001696 -P 7.31115 13.18458 16.11012 -0.001295 -0.001696 -0.002616 -P 16.11012 10.25012 4.3767 -0.002616 0.001295 0.001696 -P 16.11012 4.3767 10.25012 -0.002616 0.001696 0.001295 -P 10.25012 16.11012 4.3767 0.001295 -0.002616 0.001696 -P 10.25012 4.3767 16.11012 0.001295 0.001696 -0.002616 -P 4.3767 16.11012 10.25012 0.001696 -0.002616 0.001295 -P 4.3767 10.25012 16.11012 0.001696 0.001295 -0.002616 -P 13.18458 10.25012 1.45116 -0.001696 0.001295 0.002616 -P 10.25012 13.18458 1.45116 0.001295 -0.001696 0.002616 -P 13.18458 1.45116 10.25012 -0.001696 0.002616 0.001295 -P 10.25012 1.45116 13.18458 0.001295 0.002616 -0.001696 -P 1.45116 13.18458 10.25012 0.002616 -0.001696 0.001295 -P 1.45116 10.25012 13.18458 0.002616 0.001295 -0.001696 -P 7.31115 4.3767 1.45116 -0.001295 0.001696 0.002616 -P 7.31115 1.45116 4.3767 -0.001295 0.002616 0.001696 -P 4.3767 7.31115 1.45116 0.001696 -0.001295 0.002616 -P 4.3767 1.45116 7.31115 0.001696 0.002616 -0.001295 -P 1.45116 7.31115 4.3767 0.002616 -0.001295 0.001696 -P 1.45116 4.3767 7.31115 0.002616 0.001696 -0.001295 -P 16.09686 13.17386 13.17386 0.000448 -0.000302 -0.000302 -P 13.17386 16.09686 13.17386 -0.000302 0.000448 -0.000302 -P 13.17386 13.17386 16.09686 -0.000302 -0.000302 0.000448 -P 16.09686 4.38742 4.38742 0.000448 0.000302 0.000302 -P 4.38742 16.09686 4.38742 0.000302 0.000448 0.000302 -P 4.38742 4.38742 16.09686 0.000302 0.000302 0.000448 -P 13.17386 4.38742 1.46442 -0.000302 0.000302 -0.000448 -P 13.17386 1.46442 4.38742 -0.000302 -0.000448 0.000302 -P 4.38742 13.17386 1.46442 0.000302 -0.000302 -0.000448 -P 1.46442 13.17386 4.38742 -0.000448 -0.000302 0.000302 -P 4.38742 1.46442 13.17386 0.000302 -0.000448 -0.000302 -P 1.46442 4.38742 13.17386 -0.000448 0.000302 -0.000302 -P 16.10074 16.10074 10.24732 -0.001564 -0.001564 0.001238 -P 16.10074 10.24732 16.10074 -0.001564 0.001238 -0.001564 -P 10.24732 16.10074 16.10074 0.001238 -0.001564 -0.001564 -P 16.10074 7.31396 1.46053 -0.001564 -0.001238 0.001564 -P 16.10074 1.46053 7.31396 -0.001564 0.001564 -0.001238 -P 7.31396 16.10074 1.46053 -0.001238 -0.001564 0.001564 -P 1.46053 16.10074 7.31396 0.001564 -0.001564 -0.001238 -P 7.31396 1.46053 16.10074 -0.001238 0.001564 -0.001564 -P 1.46053 7.31396 16.10074 0.001564 -0.001238 -0.001564 -P 10.24732 1.46053 1.46053 0.001238 0.001564 0.001564 -P 1.46053 10.24732 1.46053 0.001564 0.001238 0.001564 -P 1.46053 1.46053 10.24732 0.001564 0.001564 0.001238 -P 16.10089 16.10089 4.38722 -0.0015 -0.0015 -0.002651 -P 16.10089 4.38722 16.10089 -0.0015 -0.002651 -0.0015 -P 16.10089 13.17406 1.46039 -0.0015 0.002651 0.0015 -P 13.17406 16.10089 1.46039 0.002651 -0.0015 0.0015 -P 4.38722 16.10089 16.10089 -0.002651 -0.0015 -0.0015 -P 16.10089 1.46039 13.17406 -0.0015 0.0015 0.002651 -P 13.17406 1.46039 16.10089 0.002651 0.0015 -0.0015 -P 1.46039 16.10089 13.17406 0.0015 -0.0015 0.002651 -P 1.46039 13.17406 16.10089 0.0015 0.002651 -0.0015 -P 4.38722 1.46039 1.46039 -0.002651 0.0015 0.0015 -P 1.46039 4.38722 1.46039 0.0015 -0.002651 0.0015 -P 1.46039 1.46039 4.38722 0.0015 0.0015 -0.002651 -P 16.09853 16.09853 16.09853 0.000112 0.000112 0.000112 -P 16.09853 1.46274 1.46274 0.000112 -0.000112 -0.000112 -P 1.46274 16.09853 1.46274 -0.000112 0.000112 -0.000112 -P 1.46274 1.46274 16.09853 -0.000112 -0.000112 0.000112 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.2003827 stress="-6.17867 0.0 0.0 0.0 -6.17867 0.0 0.0 0.0 -6.17867" pbc="T T T" -In 11.86569 8.78064 8.78064 -0.009024 -0.0 -0.0 -In 8.78064 11.86569 8.78064 0.0 -0.009024 -0.0 -In 8.78064 8.78064 11.86569 0.0 -0.0 -0.009024 -In 8.78064 8.78064 5.69558 0.0 -0.0 0.009024 -In 8.78064 5.69558 8.78064 0.0 0.009024 -0.0 -In 5.69558 8.78064 8.78064 0.009024 -0.0 -0.0 -In 11.69768 11.69768 11.69768 0.000481 0.000481 0.000481 -In 11.71509 11.71509 5.84619 0.000328 0.000328 -0.000328 -In 11.71509 5.84619 11.71509 0.000328 -0.000328 0.000328 -In 5.84619 11.71509 11.71509 -0.000328 0.000328 0.000328 -In 11.69768 5.8636 5.8636 0.000481 -0.000481 -0.000481 -In 5.8636 11.69768 5.8636 -0.000481 0.000481 -0.000481 -In 5.8636 5.8636 11.69768 -0.000481 -0.000481 0.000481 -In 5.84619 5.84619 5.84619 -0.000328 -0.000328 -0.000328 -In 14.6596 11.73482 8.78784 -0.003288 -0.003761 0.000701 -In 14.6596 8.78784 11.73482 -0.003288 0.000701 -0.003761 -In 11.73482 14.6596 8.78784 -0.003761 -0.003288 0.000701 -In 11.73482 8.78784 14.6596 -0.003761 0.000701 -0.003288 -In 8.78784 14.6596 11.73482 0.000701 -0.003288 -0.003761 -In 8.78784 11.73482 14.6596 0.000701 -0.003761 -0.003288 -In 14.6596 8.77343 5.82645 -0.003288 -0.000701 0.003761 -In 14.6596 5.82645 8.77343 -0.003288 0.003761 -0.000701 -In 8.77343 14.6596 5.82645 -0.000701 -0.003288 0.003761 -In 5.82645 14.6596 8.77343 0.003761 -0.003288 -0.000701 -In 8.77343 5.82645 14.6596 -0.000701 0.003761 -0.003288 -In 5.82645 8.77343 14.6596 0.003761 -0.000701 -0.003288 -In 11.73482 8.77343 2.90168 -0.003761 -0.000701 0.003288 -In 8.77343 11.73482 2.90168 -0.000701 -0.003761 0.003288 -In 11.73482 2.90168 8.77343 -0.003761 0.003288 -0.000701 -In 8.77343 2.90168 11.73482 -0.000701 0.003288 -0.003761 -In 2.90168 11.73482 8.77343 0.003288 -0.003761 -0.000701 -In 2.90168 8.77343 11.73482 0.003288 -0.000701 -0.003761 -In 8.78784 5.82645 2.90168 0.000701 0.003761 0.003288 -In 8.78784 2.90168 5.82645 0.000701 0.003288 0.003761 -In 5.82645 8.78784 2.90168 0.003761 0.000701 0.003288 -In 5.82645 2.90168 8.78784 0.003761 0.003288 0.000701 -In 2.90168 8.78784 5.82645 0.003288 0.000701 0.003761 -In 2.90168 5.82645 8.78784 0.003288 0.003761 0.000701 -In 14.63868 14.63868 11.71033 -0.003617 -0.003617 -0.000706 -In 14.63868 11.71033 14.63868 -0.003617 -0.000706 -0.003617 -In 11.71033 14.63868 14.63868 -0.000706 -0.003617 -0.003617 -In -0.0 8.78064 8.78064 0.0 -0.0 -0.0 -In 14.63935 14.63935 5.84905 -0.000244 -0.000244 -0.000775 -In 14.63935 5.84905 14.63935 -0.000244 -0.000775 -0.000244 -In 8.78064 0.0 8.78064 0.0 -0.0 -0.0 -In 8.78064 8.78064 0.0 0.0 -0.0 -0.0 -In 5.84905 14.63935 14.63935 -0.000775 -0.000244 -0.000244 -In 14.63935 11.71222 2.92192 -0.000244 0.000775 0.000244 -In 11.71222 14.63935 2.92192 0.000775 -0.000244 0.000244 -In 14.63935 2.92192 11.71222 -0.000244 0.000244 0.000775 -In 11.71222 2.92192 14.63935 0.000775 0.000244 -0.000244 -In 2.92192 14.63935 11.71222 0.000244 -0.000244 0.000775 -In 14.63868 5.85095 2.9226 -0.003617 0.000706 0.003617 -In 2.92192 11.71222 14.63935 0.000244 0.000775 -0.000244 -In 14.63868 2.9226 5.85095 -0.003617 0.003617 0.000706 -In 5.85095 14.63868 2.9226 0.000706 -0.003617 0.003617 -In 2.9226 14.63868 5.85095 0.003617 -0.003617 0.000706 -In 5.85095 2.9226 14.63868 0.000706 0.003617 -0.003617 -In 2.9226 5.85095 14.63868 0.003617 0.000706 -0.003617 -In 11.71033 2.9226 2.9226 -0.000706 0.003617 0.003617 -In 2.9226 11.71033 2.9226 0.003617 -0.000706 0.003617 -In 2.9226 2.9226 11.71033 0.003617 0.003617 -0.000706 -In 5.84905 2.92192 2.92192 -0.000775 0.000244 0.000244 -In 2.92192 5.84905 2.92192 0.000244 -0.000775 0.000244 -In 2.92192 2.92192 5.84905 0.000244 0.000244 -0.000775 -In 17.55959 11.71235 11.71235 -0.002917 -0.00119 -0.00119 -In 11.71235 17.55959 11.71235 -0.00119 -0.002917 -0.00119 -In 11.71235 11.71235 17.55959 -0.00119 -0.00119 -0.002917 -In 0.00169 11.71235 5.84893 0.002917 -0.00119 0.00119 -In 0.00169 5.84893 11.71235 0.002917 0.00119 -0.00119 -In 11.71235 0.00169 5.84893 -0.00119 0.002917 0.00119 -In 11.71235 5.84893 0.00169 -0.00119 0.00119 0.002917 -In 5.84893 0.00169 11.71235 0.00119 0.002917 -0.00119 -In 17.55959 5.84893 5.84893 -0.002917 0.00119 0.00119 -In 5.84893 11.71235 0.00169 0.00119 -0.00119 0.002917 -In 5.84893 17.55959 5.84893 0.00119 -0.002917 0.00119 -In 5.84893 5.84893 17.55959 0.00119 0.00119 -0.002917 -In -0.0 14.64818 8.78064 0.0 -0.002055 -0.0 -In 14.64818 0.0 8.78064 -0.002055 -0.0 -0.0 -In -0.0 8.78064 14.64818 0.0 -0.0 -0.002055 -In 14.64818 8.78064 0.0 -0.002055 -0.0 -0.0 -In 8.78064 0.0 14.64818 0.0 -0.0 -0.002055 -In 8.78064 14.64818 0.0 0.0 -0.002055 -0.0 -In -0.0 8.78064 2.91309 0.0 -0.0 0.002055 -In -0.0 2.91309 8.78064 0.0 0.002055 -0.0 -In 8.78064 0.0 2.91309 0.0 -0.0 0.002055 -In 2.91309 0.0 8.78064 0.002055 -0.0 -0.0 -In 8.78064 2.91309 0.0 0.0 0.002055 -0.0 -In 2.91309 8.78064 0.0 0.002055 -0.0 -0.0 -In 17.56096 14.63621 14.63621 -0.00132 0.000564 0.000564 -In 14.63621 17.56096 14.63621 0.000564 -0.00132 0.000564 -In 14.63621 14.63621 17.56096 0.000564 0.000564 -0.00132 -In 0.00032 14.63621 2.92506 0.00132 0.000564 -0.000564 -In 14.63621 0.00032 2.92506 0.000564 0.00132 -0.000564 -In 0.00032 2.92506 14.63621 0.00132 -0.000564 0.000564 -In 14.63621 2.92506 0.00032 0.000564 -0.000564 0.00132 -In 2.92506 0.00032 14.63621 -0.000564 0.00132 0.000564 -In 2.92506 14.63621 0.00032 -0.000564 0.000564 0.00132 -In 17.56096 2.92506 2.92506 -0.00132 -0.000564 -0.000564 -In 2.92506 17.56096 2.92506 -0.000564 -0.00132 -0.000564 -In 2.92506 2.92506 17.56096 -0.000564 -0.000564 -0.00132 -In -0.0 0.0 11.70826 0.0 -0.0 0.005338 -In -0.0 11.70826 0.0 0.0 0.005338 -0.0 -In 11.70826 0.0 0.0 0.005338 -0.0 -0.0 -In -0.0 0.0 5.85302 0.0 -0.0 -0.005338 -In -0.0 5.85302 0.0 0.0 -0.005338 -0.0 -In 5.85302 0.0 0.0 -0.005338 -0.0 -0.0 -In -0.0 0.0 0.0 0.0 -0.0 -0.0 -P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -P 10.17024 10.17024 10.17024 -0.010652 -0.010652 -0.010652 -P 10.17024 7.39104 7.39104 -0.010652 0.010652 0.010652 -P 7.39104 10.17024 7.39104 0.010652 -0.010652 0.010652 -P 7.39104 7.39104 10.17024 0.010652 0.010652 -0.010652 -P 13.22561 10.27691 7.28436 -0.006539 -0.004176 0.004176 -P 13.22561 7.28436 10.27691 -0.006539 0.004176 -0.004176 -P 10.27691 13.22561 7.28436 -0.004176 -0.006539 0.004176 -P 10.27691 7.28436 13.22561 -0.004176 0.004176 -0.006539 -P 7.28436 13.22561 10.27691 0.004176 -0.006539 -0.004176 -P 7.28436 10.27691 13.22561 0.004176 -0.004176 -0.006539 -P 10.27691 10.27691 4.33566 -0.004176 -0.004176 0.006539 -P 10.27691 4.33566 10.27691 -0.004176 0.006539 -0.004176 -P 4.33566 10.27691 10.27691 0.006539 -0.004176 -0.004176 -P 7.28436 7.28436 4.33566 0.004176 0.004176 0.006539 -P 7.28436 4.33566 7.28436 0.004176 0.006539 0.004176 -P 4.33566 7.28436 7.28436 0.006539 0.004176 0.004176 -P 13.17631 13.17631 10.24799 -0.005153 -0.005153 -0.001009 -P 13.17631 10.24799 13.17631 -0.005153 -0.001009 -0.005153 -P 10.24799 13.17631 13.17631 -0.001009 -0.005153 -0.005153 -P 13.17631 7.31328 4.38496 -0.005153 0.001009 0.005153 -P 13.17631 4.38496 7.31328 -0.005153 0.005153 0.001009 -P 7.31328 13.17631 4.38496 0.001009 -0.005153 0.005153 -P 4.38496 13.17631 7.31328 0.005153 -0.005153 0.001009 -P 7.31328 4.38496 13.17631 0.001009 0.005153 -0.005153 -P 4.38496 7.31328 13.17631 0.005153 0.001009 -0.005153 -P 10.24799 4.38496 4.38496 -0.001009 0.005153 0.005153 -P 4.38496 10.24799 4.38496 0.005153 -0.001009 0.005153 -P 4.38496 4.38496 10.24799 0.005153 0.005153 -0.001009 -P 16.10219 10.24635 10.24635 -0.001394 -0.000834 -0.000834 -P 10.24635 16.10219 10.24635 -0.000834 -0.001394 -0.000834 -P 10.24635 10.24635 16.10219 -0.000834 -0.000834 -0.001394 -P 16.10219 7.31492 7.31492 -0.001394 0.000834 0.000834 -P 13.177 13.177 4.38427 -0.000541 -0.000541 0.000541 -P 13.177 4.38427 13.177 -0.000541 0.000541 -0.000541 -P 7.31492 16.10219 7.31492 0.000834 -0.001394 0.000834 -P 7.31492 7.31492 16.10219 0.000834 0.000834 -0.001394 -P 4.38427 13.177 13.177 0.000541 -0.000541 -0.000541 -P 10.24635 7.31492 1.45909 -0.000834 0.000834 0.001394 -P 7.31492 10.24635 1.45909 0.000834 -0.000834 0.001394 -P 10.24635 1.45909 7.31492 -0.000834 0.001394 0.000834 -P 7.31492 1.45909 10.24635 0.000834 0.001394 -0.000834 -P 1.45909 10.24635 7.31492 0.001394 -0.000834 0.000834 -P 1.45909 7.31492 10.24635 0.001394 0.000834 -0.000834 -P 4.38427 4.38427 4.38427 0.000541 0.000541 0.000541 -P 16.10999 13.1845 7.31109 -0.00215 -0.002571 -0.000138 -P 13.1845 16.10999 7.31109 -0.002571 -0.00215 -0.000138 -P 16.10999 7.31109 13.1845 -0.00215 -0.000138 -0.002571 -P 13.1845 7.31109 16.10999 -0.002571 -0.000138 -0.00215 -P 7.31109 16.10999 13.1845 -0.000138 -0.00215 -0.002571 -P 7.31109 13.1845 16.10999 -0.000138 -0.002571 -0.00215 -P 16.10999 10.25019 4.37678 -0.00215 0.000138 0.002571 -P 16.10999 4.37678 10.25019 -0.00215 0.002571 0.000138 -P 10.25019 16.10999 4.37678 0.000138 -0.00215 0.002571 -P 10.25019 4.37678 16.10999 0.000138 0.002571 -0.00215 -P 4.37678 16.10999 10.25019 0.002571 -0.00215 0.000138 -P 4.37678 10.25019 16.10999 0.002571 0.000138 -0.00215 -P 13.1845 10.25019 1.45129 -0.002571 0.000138 0.00215 -P 10.25019 13.1845 1.45129 0.000138 -0.002571 0.00215 -P 13.1845 1.45129 10.25019 -0.002571 0.00215 0.000138 -P 10.25019 1.45129 13.1845 0.000138 0.00215 -0.002571 -P 1.45129 13.1845 10.25019 0.00215 -0.002571 0.000138 -P 1.45129 10.25019 13.1845 0.00215 0.000138 -0.002571 -P 7.31109 4.37678 1.45129 -0.000138 0.002571 0.00215 -P 7.31109 1.45129 4.37678 -0.000138 0.00215 0.002571 -P 4.37678 7.31109 1.45129 0.002571 -0.000138 0.00215 -P 4.37678 1.45129 7.31109 0.002571 0.00215 -0.000138 -P 1.45129 7.31109 4.37678 0.00215 -0.000138 0.002571 -P 1.45129 4.37678 7.31109 0.00215 0.002571 -0.000138 -P 16.09688 13.17384 13.17384 -0.000297 -8.9e-5 -8.9e-5 -P 13.17384 16.09688 13.17384 -8.9e-5 -0.000297 -8.9e-5 -P 13.17384 13.17384 16.09688 -8.9e-5 -8.9e-5 -0.000297 -P 16.09688 4.38743 4.38743 -0.000297 8.9e-5 8.9e-5 -P 4.38743 16.09688 4.38743 8.9e-5 -0.000297 8.9e-5 -P 4.38743 4.38743 16.09688 8.9e-5 8.9e-5 -0.000297 -P 13.17384 4.38743 1.46439 -8.9e-5 8.9e-5 0.000297 -P 13.17384 1.46439 4.38743 -8.9e-5 0.000297 8.9e-5 -P 4.38743 13.17384 1.46439 8.9e-5 -8.9e-5 0.000297 -P 1.46439 13.17384 4.38743 0.000297 -8.9e-5 8.9e-5 -P 4.38743 1.46439 13.17384 8.9e-5 0.000297 -8.9e-5 -P 1.46439 4.38743 13.17384 0.000297 8.9e-5 -8.9e-5 -P 16.10067 16.10067 10.24738 -0.000883 -0.000883 0.00174 -P 16.10067 10.24738 16.10067 -0.000883 0.00174 -0.000883 -P 10.24738 16.10067 16.10067 0.00174 -0.000883 -0.000883 -P 16.10067 7.3139 1.46061 -0.000883 -0.00174 0.000883 -P 16.10067 1.46061 7.3139 -0.000883 0.000883 -0.00174 -P 7.3139 16.10067 1.46061 -0.00174 -0.000883 0.000883 -P 1.46061 16.10067 7.3139 0.000883 -0.000883 -0.00174 -P 7.3139 1.46061 16.10067 -0.00174 0.000883 -0.000883 -P 1.46061 7.3139 16.10067 0.000883 -0.00174 -0.000883 -P 10.24738 1.46061 1.46061 0.00174 0.000883 0.000883 -P 1.46061 10.24738 1.46061 0.000883 0.00174 0.000883 -P 1.46061 1.46061 10.24738 0.000883 0.000883 0.00174 -P 16.10081 16.10081 4.38709 -0.001227 -0.001227 -0.002727 -P 16.10081 4.38709 16.10081 -0.001227 -0.002727 -0.001227 -P 16.10081 13.17419 1.46046 -0.001227 0.002727 0.001227 -P 13.17419 16.10081 1.46046 0.002727 -0.001227 0.001227 -P 4.38709 16.10081 16.10081 -0.002727 -0.001227 -0.001227 -P 16.10081 1.46046 13.17419 -0.001227 0.001227 0.002727 -P 13.17419 1.46046 16.10081 0.002727 0.001227 -0.001227 -P 1.46046 16.10081 13.17419 0.001227 -0.001227 0.002727 -P 1.46046 13.17419 16.10081 0.001227 0.002727 -0.001227 -P 4.38709 1.46046 1.46046 -0.002727 0.001227 0.001227 -P 1.46046 4.38709 1.46046 0.001227 -0.002727 0.001227 -P 1.46046 1.46046 4.38709 0.001227 0.001227 -0.002727 -P 16.09854 16.09854 16.09854 0.000261 0.000261 0.000261 -P 16.09854 1.46274 1.46274 0.000261 -0.000261 -0.000261 -P 1.46274 16.09854 1.46274 -0.000261 0.000261 -0.000261 -P 1.46274 1.46274 16.09854 -0.000261 -0.000261 0.000261 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.2008146 stress="-6.16582 -0.0 -0.0 -0.0 -6.16582 0.0 -0.0 0.0 -6.16582" pbc="T T T" -In 11.86452 8.78064 8.78064 0.001001 0.0 -0.0 -In 8.78064 11.86452 8.78064 -0.0 0.001001 -0.0 -In 8.78064 8.78064 11.86452 -0.0 0.0 0.001001 -In 8.78064 8.78064 5.69676 -0.0 0.0 -0.001001 -In 8.78064 5.69676 8.78064 -0.0 -0.001001 -0.0 -In 5.69676 8.78064 8.78064 -0.001001 0.0 -0.0 -In 11.69817 11.69817 11.69817 -0.00893 -0.00893 -0.00893 -In 11.71524 11.71524 5.84603 -0.002303 -0.002303 0.002303 -In 11.71524 5.84603 11.71524 -0.002303 0.002303 -0.002303 -In 5.84603 11.71524 11.71524 0.002303 -0.002303 -0.002303 -In 11.69817 5.8631 5.8631 -0.00893 0.00893 0.00893 -In 5.8631 11.69817 5.8631 0.00893 -0.00893 0.00893 -In 5.8631 5.8631 11.69817 0.00893 0.00893 -0.00893 -In 5.84603 5.84603 5.84603 0.002303 0.002303 0.002303 -In 14.65938 11.73452 8.78816 -0.004057 -0.003619 -0.004808 -In 14.65938 8.78816 11.73452 -0.004057 -0.004808 -0.003619 -In 11.73452 14.65938 8.78816 -0.003619 -0.004057 -0.004808 -In 11.73452 8.78816 14.65938 -0.003619 -0.004808 -0.004057 -In 8.78816 14.65938 11.73452 -0.004808 -0.004057 -0.003619 -In 8.78816 11.73452 14.65938 -0.004808 -0.003619 -0.004057 -In 14.65938 8.77311 5.82676 -0.004057 0.004808 0.003619 -In 14.65938 5.82676 8.77311 -0.004057 0.003619 0.004808 -In 8.77311 14.65938 5.82676 0.004808 -0.004057 0.003619 -In 5.82676 14.65938 8.77311 0.003619 -0.004057 0.004808 -In 8.77311 5.82676 14.65938 0.004808 0.003619 -0.004057 -In 5.82676 8.77311 14.65938 0.003619 0.004808 -0.004057 -In 11.73452 8.77311 2.9019 -0.003619 0.004808 0.004057 -In 8.77311 11.73452 2.9019 0.004808 -0.003619 0.004057 -In 11.73452 2.9019 8.77311 -0.003619 0.004057 0.004808 -In 8.77311 2.9019 11.73452 0.004808 0.004057 -0.003619 -In 2.9019 11.73452 8.77311 0.004057 -0.003619 0.004808 -In 2.9019 8.77311 11.73452 0.004057 0.004808 -0.003619 -In 8.78816 5.82676 2.9019 -0.004808 0.003619 0.004057 -In 8.78816 2.9019 5.82676 -0.004808 0.004057 0.003619 -In 5.82676 8.78816 2.9019 0.003619 -0.004808 0.004057 -In 5.82676 2.9019 8.78816 0.003619 0.004057 -0.004808 -In 2.9019 8.78816 5.82676 0.004057 -0.004808 0.003619 -In 2.9019 5.82676 8.78816 0.004057 0.003619 -0.004808 -In 14.63845 14.63845 11.71046 -0.004853 -0.004853 -0.004563 -In 14.63845 11.71046 14.63845 -0.004853 -0.004563 -0.004853 -In 11.71046 14.63845 14.63845 -0.004563 -0.004853 -0.004853 -In -0.0 8.78064 8.78064 -0.0 0.0 -0.0 -In 14.63937 14.63937 5.84898 -0.001069 -0.001069 -0.000629 -In 14.63937 5.84898 14.63937 -0.001069 -0.000629 -0.001069 -In 8.78064 0.0 8.78064 -0.0 0.0 -0.0 -In 8.78064 8.78064 0.0 -0.0 0.0 -0.0 -In 5.84898 14.63937 14.63937 -0.000629 -0.001069 -0.001069 -In 14.63937 11.71229 2.92191 -0.001069 0.000629 0.001069 -In 11.71229 14.63937 2.92191 0.000629 -0.001069 0.001069 -In 14.63937 2.92191 11.71229 -0.001069 0.001069 0.000629 -In 11.71229 2.92191 14.63937 0.000629 0.001069 -0.001069 -In 2.92191 14.63937 11.71229 0.001069 -0.001069 0.000629 -In 14.63845 5.85082 2.92282 -0.004853 0.004563 0.004853 -In 2.92191 11.71229 14.63937 0.001069 0.000629 -0.001069 -In 14.63845 2.92282 5.85082 -0.004853 0.004853 0.004563 -In 5.85082 14.63845 2.92282 0.004563 -0.004853 0.004853 -In 2.92282 14.63845 5.85082 0.004853 -0.004853 0.004563 -In 5.85082 2.92282 14.63845 0.004563 0.004853 -0.004853 -In 2.92282 5.85082 14.63845 0.004853 0.004563 -0.004853 -In 11.71046 2.92282 2.92282 -0.004563 0.004853 0.004853 -In 2.92282 11.71046 2.92282 0.004853 -0.004563 0.004853 -In 2.92282 2.92282 11.71046 0.004853 0.004853 -0.004563 -In 5.84898 2.92191 2.92191 -0.000629 0.001069 0.001069 -In 2.92191 5.84898 2.92191 0.001069 -0.000629 0.001069 -In 2.92191 2.92191 5.84898 0.001069 0.001069 -0.000629 -In 17.55917 11.71224 11.71224 0.001032 -0.001128 -0.001128 -In 11.71224 17.55917 11.71224 -0.001128 0.001032 -0.001128 -In 11.71224 11.71224 17.55917 -0.001128 -0.001128 0.001032 -In 0.00211 11.71224 5.84903 -0.001032 -0.001128 0.001128 -In 0.00211 5.84903 11.71224 -0.001032 0.001128 -0.001128 -In 11.71224 0.00211 5.84903 -0.001128 -0.001032 0.001128 -In 11.71224 5.84903 0.00211 -0.001128 0.001128 -0.001032 -In 5.84903 0.00211 11.71224 0.001128 -0.001032 -0.001128 -In 17.55917 5.84903 5.84903 0.001032 0.001128 0.001128 -In 5.84903 11.71224 0.00211 0.001128 -0.001128 -0.001032 -In 5.84903 17.55917 5.84903 0.001128 0.001032 0.001128 -In 5.84903 5.84903 17.55917 0.001128 0.001128 0.001032 -In -0.0 14.648 8.78064 -0.0 -0.001635 -0.0 -In 14.648 0.0 8.78064 -0.001635 0.0 -0.0 -In -0.0 8.78064 14.648 -0.0 0.0 -0.001635 -In 14.648 8.78064 0.0 -0.001635 0.0 -0.0 -In 8.78064 0.0 14.648 -0.0 0.0 -0.001635 -In 8.78064 14.648 0.0 -0.0 -0.001635 -0.0 -In -0.0 8.78064 2.91327 -0.0 0.0 0.001635 -In -0.0 2.91327 8.78064 -0.0 0.001635 -0.0 -In 8.78064 0.0 2.91327 -0.0 0.0 0.001635 -In 2.91327 0.0 8.78064 0.001635 0.0 -0.0 -In 8.78064 2.91327 0.0 -0.0 0.001635 -0.0 -In 2.91327 8.78064 0.0 0.001635 0.0 -0.0 -In 17.5608 14.63628 14.63628 -0.000145 1.1e-5 1.1e-5 -In 14.63628 17.5608 14.63628 1.1e-5 -0.000145 1.1e-5 -In 14.63628 14.63628 17.5608 1.1e-5 1.1e-5 -0.000145 -In 0.00048 14.63628 2.92499 0.000145 1.1e-5 -1.1e-5 -In 14.63628 0.00048 2.92499 1.1e-5 0.000145 -1.1e-5 -In 0.00048 2.92499 14.63628 0.000145 -1.1e-5 1.1e-5 -In 14.63628 2.92499 0.00048 1.1e-5 -1.1e-5 0.000145 -In 2.92499 0.00048 14.63628 -1.1e-5 0.000145 1.1e-5 -In 2.92499 14.63628 0.00048 -1.1e-5 1.1e-5 0.000145 -In 17.5608 2.92499 2.92499 -0.000145 -1.1e-5 -1.1e-5 -In 2.92499 17.5608 2.92499 -1.1e-5 -0.000145 -1.1e-5 -In 2.92499 2.92499 17.5608 -1.1e-5 -1.1e-5 -0.000145 -In -0.0 0.0 11.70893 -0.0 0.0 0.000335 -In -0.0 11.70893 0.0 -0.0 0.000335 -0.0 -In 11.70893 0.0 0.0 0.000335 0.0 -0.0 -In -0.0 0.0 5.85234 -0.0 0.0 -0.000335 -In -0.0 5.85234 0.0 -0.0 -0.000335 -0.0 -In 5.85234 0.0 0.0 -0.000335 0.0 -0.0 -In -0.0 0.0 0.0 -0.0 0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 -P 10.16888 10.16888 10.16888 -0.000305 -0.000305 -0.000305 -P 10.16888 7.39239 7.39239 -0.000305 0.000305 0.000305 -P 7.39239 10.16888 7.39239 0.000305 -0.000305 0.000305 -P 7.39239 7.39239 10.16888 0.000305 0.000305 -0.000305 -P 13.2249 10.27647 7.2848 -0.002527 -0.001974 0.001974 -P 13.2249 7.2848 10.27647 -0.002527 0.001974 -0.001974 -P 10.27647 13.2249 7.2848 -0.001974 -0.002527 0.001974 -P 10.27647 7.2848 13.2249 -0.001974 0.001974 -0.002527 -P 7.2848 13.2249 10.27647 0.001974 -0.002527 -0.001974 -P 7.2848 10.27647 13.2249 0.001974 -0.001974 -0.002527 -P 10.27647 10.27647 4.33638 -0.001974 -0.001974 0.002527 -P 10.27647 4.33638 10.27647 -0.001974 0.002527 -0.001974 -P 4.33638 10.27647 10.27647 0.002527 -0.001974 -0.001974 -P 7.2848 7.2848 4.33638 0.001974 0.001974 0.002527 -P 7.2848 4.33638 7.2848 0.001974 0.002527 0.001974 -P 4.33638 7.2848 7.2848 0.002527 0.001974 0.001974 -P 13.17557 13.17557 10.24779 0.001762 0.001762 0.001688 -P 13.17557 10.24779 13.17557 0.001762 0.001688 0.001762 -P 10.24779 13.17557 13.17557 0.001688 0.001762 0.001762 -P 13.17557 7.31349 4.38571 0.001762 -0.001688 -0.001762 -P 13.17557 4.38571 7.31349 0.001762 -0.001762 -0.001688 -P 7.31349 13.17557 4.38571 -0.001688 0.001762 -0.001762 -P 4.38571 13.17557 7.31349 -0.001762 0.001762 -0.001688 -P 7.31349 4.38571 13.17557 -0.001688 -0.001762 0.001762 -P 4.38571 7.31349 13.17557 -0.001762 -0.001688 0.001762 -P 10.24779 4.38571 4.38571 0.001688 -0.001762 -0.001762 -P 4.38571 10.24779 4.38571 -0.001762 0.001688 -0.001762 -P 4.38571 4.38571 10.24779 -0.001762 -0.001762 0.001688 -P 16.10194 10.24631 10.24631 0.001287 -0.001272 -0.001272 -P 10.24631 16.10194 10.24631 -0.001272 0.001287 -0.001272 -P 10.24631 10.24631 16.10194 -0.001272 -0.001272 0.001287 -P 16.10194 7.31497 7.31497 0.001287 0.001272 0.001272 -P 13.17685 13.17685 4.38442 0.001703 0.001703 -0.001703 -P 13.17685 4.38442 13.17685 0.001703 -0.001703 0.001703 -P 7.31497 16.10194 7.31497 0.001272 0.001287 0.001272 -P 7.31497 7.31497 16.10194 0.001272 0.001272 0.001287 -P 4.38442 13.17685 13.17685 -0.001703 0.001703 0.001703 -P 10.24631 7.31497 1.45933 -0.001272 0.001272 -0.001287 -P 7.31497 10.24631 1.45933 0.001272 -0.001272 -0.001287 -P 10.24631 1.45933 7.31497 -0.001272 -0.001287 0.001272 -P 7.31497 1.45933 10.24631 0.001272 -0.001287 -0.001272 -P 1.45933 10.24631 7.31497 -0.001287 -0.001272 0.001272 -P 1.45933 7.31497 10.24631 -0.001287 0.001272 -0.001272 -P 4.38442 4.38442 4.38442 -0.001703 -0.001703 -0.001703 -P 16.10978 13.18436 7.31099 -0.001396 -0.004025 0.001766 -P 13.18436 16.10978 7.31099 -0.004025 -0.001396 0.001766 -P 16.10978 7.31099 13.18436 -0.001396 0.001766 -0.004025 -P 13.18436 7.31099 16.10978 -0.004025 0.001766 -0.001396 -P 7.31099 16.10978 13.18436 0.001766 -0.001396 -0.004025 -P 7.31099 13.18436 16.10978 0.001766 -0.004025 -0.001396 -P 16.10978 10.25029 4.37691 -0.001396 -0.001766 0.004025 -P 16.10978 4.37691 10.25029 -0.001396 0.004025 -0.001766 -P 10.25029 16.10978 4.37691 -0.001766 -0.001396 0.004025 -P 10.25029 4.37691 16.10978 -0.001766 0.004025 -0.001396 -P 4.37691 16.10978 10.25029 0.004025 -0.001396 -0.001766 -P 4.37691 10.25029 16.10978 0.004025 -0.001766 -0.001396 -P 13.18436 10.25029 1.45149 -0.004025 -0.001766 0.001396 -P 10.25029 13.18436 1.45149 -0.001766 -0.004025 0.001396 -P 13.18436 1.45149 10.25029 -0.004025 0.001396 -0.001766 -P 10.25029 1.45149 13.18436 -0.001766 0.001396 -0.004025 -P 1.45149 13.18436 10.25029 0.001396 -0.004025 -0.001766 -P 1.45149 10.25029 13.18436 0.001396 -0.001766 -0.004025 -P 7.31099 4.37691 1.45149 0.001766 0.004025 0.001396 -P 7.31099 1.45149 4.37691 0.001766 0.001396 0.004025 -P 4.37691 7.31099 1.45149 0.004025 0.001766 0.001396 -P 4.37691 1.45149 7.31099 0.004025 0.001396 0.001766 -P 1.45149 7.31099 4.37691 0.001396 0.001766 0.004025 -P 1.45149 4.37691 7.31099 0.001396 0.004025 0.001766 -P 16.09692 13.17382 13.17382 -0.001512 0.00027 0.00027 -P 13.17382 16.09692 13.17382 0.00027 -0.001512 0.00027 -P 13.17382 13.17382 16.09692 0.00027 0.00027 -0.001512 -P 16.09692 4.38745 4.38745 -0.001512 -0.00027 -0.00027 -P 4.38745 16.09692 4.38745 -0.00027 -0.001512 -0.00027 -P 4.38745 4.38745 16.09692 -0.00027 -0.00027 -0.001512 -P 13.17382 4.38745 1.46436 0.00027 -0.00027 0.001512 -P 13.17382 1.46436 4.38745 0.00027 0.001512 -0.00027 -P 4.38745 13.17382 1.46436 -0.00027 0.00027 0.001512 -P 1.46436 13.17382 4.38745 0.001512 0.00027 -0.00027 -P 4.38745 1.46436 13.17382 -0.00027 0.001512 0.00027 -P 1.46436 4.38745 13.17382 0.001512 -0.00027 0.00027 -P 16.10054 16.10054 10.24748 0.000212 0.000212 0.002593 -P 16.10054 10.24748 16.10054 0.000212 0.002593 0.000212 -P 10.24748 16.10054 16.10054 0.002593 0.000212 0.000212 -P 16.10054 7.3138 1.46073 0.000212 -0.002593 -0.000212 -P 16.10054 1.46073 7.3138 0.000212 -0.000212 -0.002593 -P 7.3138 16.10054 1.46073 -0.002593 0.000212 -0.000212 -P 1.46073 16.10054 7.3138 -0.000212 0.000212 -0.002593 -P 7.3138 1.46073 16.10054 -0.002593 -0.000212 0.000212 -P 1.46073 7.3138 16.10054 -0.000212 -0.002593 0.000212 -P 10.24748 1.46073 1.46073 0.002593 -0.000212 -0.000212 -P 1.46073 10.24748 1.46073 -0.000212 0.002593 -0.000212 -P 1.46073 1.46073 10.24748 -0.000212 -0.000212 0.002593 -P 16.1007 16.1007 4.38688 -0.000793 -0.000793 -0.002858 -P 16.1007 4.38688 16.1007 -0.000793 -0.002858 -0.000793 -P 16.1007 13.1744 1.46058 -0.000793 0.002858 0.000793 -P 13.1744 16.1007 1.46058 0.002858 -0.000793 0.000793 -P 4.38688 16.1007 16.1007 -0.002858 -0.000793 -0.000793 -P 16.1007 1.46058 13.1744 -0.000793 0.000793 0.002858 -P 13.1744 1.46058 16.1007 0.002858 0.000793 -0.000793 -P 1.46058 16.1007 13.1744 0.000793 -0.000793 0.002858 -P 1.46058 13.1744 16.1007 0.000793 0.002858 -0.000793 -P 4.38688 1.46058 1.46058 -0.002858 0.000793 0.000793 -P 1.46058 4.38688 1.46058 0.000793 -0.002858 0.000793 -P 1.46058 1.46058 4.38688 0.000793 0.000793 -0.002858 -P 16.09855 16.09855 16.09855 0.000525 0.000525 0.000525 -P 16.09855 1.46273 1.46273 0.000525 -0.000525 -0.000525 -P 1.46273 16.09855 1.46273 -0.000525 0.000525 -0.000525 -P 1.46273 1.46273 16.09855 -0.000525 -0.000525 0.000525 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20105201 stress="-6.16394 -0.0 0.0 -0.0 -6.16394 -0.0 0.0 -0.0 -6.16394" pbc="T T T" -In 11.86424 8.78064 8.78064 0.001428 -0.0 -0.0 -In 8.78064 11.86424 8.78064 -0.0 0.001428 -0.0 -In 8.78064 8.78064 11.86424 -0.0 -0.0 0.001428 -In 8.78064 8.78064 5.69703 -0.0 -0.0 -0.001428 -In 8.78064 5.69703 8.78064 -0.0 -0.001428 -0.0 -In 5.69703 8.78064 8.78064 -0.001428 -0.0 -0.0 -In 11.69774 11.69774 11.69774 -0.007579 -0.007579 -0.007579 -In 11.71514 11.71514 5.84614 -0.001478 -0.001478 0.001478 -In 11.71514 5.84614 11.71514 -0.001478 0.001478 -0.001478 -In 5.84614 11.71514 11.71514 0.001478 -0.001478 -0.001478 -In 11.69774 5.86353 5.86353 -0.007579 0.007579 0.007579 -In 5.86353 11.69774 5.86353 0.007579 -0.007579 0.007579 -In 5.86353 5.86353 11.69774 0.007579 0.007579 -0.007579 -In 5.84614 5.84614 5.84614 0.001478 0.001478 0.001478 -In 14.65905 11.7342 8.78795 -0.002552 -0.00228 -0.002374 -In 14.65905 8.78795 11.7342 -0.002552 -0.002374 -0.00228 -In 11.7342 14.65905 8.78795 -0.00228 -0.002552 -0.002374 -In 11.7342 8.78795 14.65905 -0.00228 -0.002374 -0.002552 -In 8.78795 14.65905 11.7342 -0.002374 -0.002552 -0.00228 -In 8.78795 11.7342 14.65905 -0.002374 -0.00228 -0.002552 -In 14.65905 8.77333 5.82708 -0.002552 0.002374 0.00228 -In 14.65905 5.82708 8.77333 -0.002552 0.00228 0.002374 -In 8.77333 14.65905 5.82708 0.002374 -0.002552 0.00228 -In 5.82708 14.65905 8.77333 0.00228 -0.002552 0.002374 -In 8.77333 5.82708 14.65905 0.002374 0.00228 -0.002552 -In 5.82708 8.77333 14.65905 0.00228 0.002374 -0.002552 -In 11.7342 8.77333 2.90222 -0.00228 0.002374 0.002552 -In 8.77333 11.7342 2.90222 0.002374 -0.00228 0.002552 -In 11.7342 2.90222 8.77333 -0.00228 0.002552 0.002374 -In 8.77333 2.90222 11.7342 0.002374 0.002552 -0.00228 -In 2.90222 11.7342 8.77333 0.002552 -0.00228 0.002374 -In 2.90222 8.77333 11.7342 0.002552 0.002374 -0.00228 -In 8.78795 5.82708 2.90222 -0.002374 0.00228 0.002552 -In 8.78795 2.90222 5.82708 -0.002374 0.002552 0.00228 -In 5.82708 8.78795 2.90222 0.00228 -0.002374 0.002552 -In 5.82708 2.90222 8.78795 0.00228 0.002552 -0.002374 -In 2.90222 8.78795 5.82708 0.002552 -0.002374 0.00228 -In 2.90222 5.82708 8.78795 0.002552 0.00228 -0.002374 -In 14.63808 14.63808 11.7102 -0.002121 -0.002121 -0.002496 -In 14.63808 11.7102 14.63808 -0.002121 -0.002496 -0.002121 -In 11.7102 14.63808 14.63808 -0.002496 -0.002121 -0.002121 -In -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 -In 14.6393 14.6393 5.84892 -0.00022 -0.00022 0.00081 -In 14.6393 5.84892 14.6393 -0.00022 0.00081 -0.00022 -In 8.78064 0.0 8.78064 -0.0 -0.0 -0.0 -In 8.78064 8.78064 -0.0 -0.0 -0.0 -0.0 -In 5.84892 14.6393 14.6393 0.00081 -0.00022 -0.00022 -In 14.6393 11.71235 2.92197 -0.00022 -0.00081 0.00022 -In 11.71235 14.6393 2.92197 -0.00081 -0.00022 0.00022 -In 14.6393 2.92197 11.71235 -0.00022 0.00022 -0.00081 -In 11.71235 2.92197 14.6393 -0.00081 0.00022 -0.00022 -In 2.92197 14.6393 11.71235 0.00022 -0.00022 -0.00081 -In 14.63808 5.85107 2.9232 -0.002121 0.002496 0.002121 -In 2.92197 11.71235 14.6393 0.00022 -0.00081 -0.00022 -In 14.63808 2.9232 5.85107 -0.002121 0.002121 0.002496 -In 5.85107 14.63808 2.9232 0.002496 -0.002121 0.002121 -In 2.9232 14.63808 5.85107 0.002121 -0.002121 0.002496 -In 5.85107 2.9232 14.63808 0.002496 0.002121 -0.002121 -In 2.9232 5.85107 14.63808 0.002121 0.002496 -0.002121 -In 11.7102 2.9232 2.9232 -0.002496 0.002121 0.002121 -In 2.9232 11.7102 2.9232 0.002121 -0.002496 0.002121 -In 2.9232 2.9232 11.7102 0.002121 0.002121 -0.002496 -In 5.84892 2.92197 2.92197 0.00081 0.00022 0.00022 -In 2.92197 5.84892 2.92197 0.00022 0.00081 0.00022 -In 2.92197 2.92197 5.84892 0.00022 0.00022 0.00081 -In 17.55911 11.71214 11.71214 0.000791 -0.000289 -0.000289 -In 11.71214 17.55911 11.71214 -0.000289 0.000791 -0.000289 -In 11.71214 11.71214 17.55911 -0.000289 -0.000289 0.000791 -In 0.00217 11.71214 5.84913 -0.000791 -0.000289 0.000289 -In 0.00217 5.84913 11.71214 -0.000791 0.000289 -0.000289 -In 11.71214 0.00217 5.84913 -0.000289 -0.000791 0.000289 -In 11.71214 5.84913 0.00217 -0.000289 0.000289 -0.000791 -In 5.84913 0.00217 11.71214 0.000289 -0.000791 -0.000289 -In 17.55911 5.84913 5.84913 0.000791 0.000289 0.000289 -In 5.84913 11.71214 0.00217 0.000289 -0.000289 -0.000791 -In 5.84913 17.55911 5.84913 0.000289 0.000791 0.000289 -In 5.84913 5.84913 17.55911 0.000289 0.000289 0.000791 -In -0.0 14.64785 8.78064 -0.0 -0.000594 -0.0 -In 14.64785 0.0 8.78064 -0.000594 -0.0 -0.0 -In -0.0 8.78064 14.64785 -0.0 -0.0 -0.000594 -In 14.64785 8.78064 -0.0 -0.000594 -0.0 -0.0 -In 8.78064 0.0 14.64785 -0.0 -0.0 -0.000594 -In 8.78064 14.64785 -0.0 -0.0 -0.000594 -0.0 -In -0.0 8.78064 2.91343 -0.0 -0.0 0.000594 -In -0.0 2.91343 8.78064 -0.0 0.000594 -0.0 -In 8.78064 0.0 2.91343 -0.0 -0.0 0.000594 -In 2.91343 0.0 8.78064 0.000594 -0.0 -0.0 -In 8.78064 2.91343 -0.0 -0.0 0.000594 -0.0 -In 2.91343 8.78064 -0.0 0.000594 -0.0 -0.0 -In 17.56074 14.6363 14.6363 -0.000746 -0.000232 -0.000232 -In 14.6363 17.56074 14.6363 -0.000232 -0.000746 -0.000232 -In 14.6363 14.6363 17.56074 -0.000232 -0.000232 -0.000746 -In 0.00053 14.6363 2.92497 0.000746 -0.000232 0.000232 -In 14.6363 0.00053 2.92497 -0.000232 0.000746 0.000232 -In 0.00053 2.92497 14.6363 0.000746 0.000232 -0.000232 -In 14.6363 2.92497 0.00053 -0.000232 0.000232 0.000746 -In 2.92497 0.00053 14.6363 0.000232 0.000746 -0.000232 -In 2.92497 14.6363 0.00053 0.000232 -0.000232 0.000746 -In 17.56074 2.92497 2.92497 -0.000746 0.000232 0.000232 -In 2.92497 17.56074 2.92497 0.000232 -0.000746 0.000232 -In 2.92497 2.92497 17.56074 0.000232 0.000232 -0.000746 -In -0.0 0.0 11.70915 -0.0 -0.0 0.000637 -In -0.0 11.70915 -0.0 -0.0 0.000637 -0.0 -In 11.70915 0.0 -0.0 0.000637 -0.0 -0.0 -In -0.0 0.0 5.85213 -0.0 -0.0 -0.000637 -In -0.0 5.85213 -0.0 -0.0 -0.000637 -0.0 -In 5.85213 0.0 -0.0 -0.000637 -0.0 -0.0 -In -0.0 0.0 -0.0 -0.0 -0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -P 10.16847 10.16847 10.16847 0.001197 0.001197 0.001197 -P 10.16847 7.3928 7.3928 0.001197 -0.001197 -0.001197 -P 7.3928 10.16847 7.3928 -0.001197 0.001197 -0.001197 -P 7.3928 7.3928 10.16847 -0.001197 -0.001197 0.001197 -P 13.22453 10.27622 7.28506 -0.002898 -0.000202 0.000202 -P 13.22453 7.28506 10.27622 -0.002898 0.000202 -0.000202 -P 10.27622 13.22453 7.28506 -0.000202 -0.002898 0.000202 -P 10.27622 7.28506 13.22453 -0.000202 0.000202 -0.002898 -P 7.28506 13.22453 10.27622 0.000202 -0.002898 -0.000202 -P 7.28506 10.27622 13.22453 0.000202 -0.000202 -0.002898 -P 10.27622 10.27622 4.33675 -0.000202 -0.000202 0.002898 -P 10.27622 4.33675 10.27622 -0.000202 0.002898 -0.000202 -P 4.33675 10.27622 10.27622 0.002898 -0.000202 -0.000202 -P 7.28506 7.28506 4.33675 0.000202 0.000202 0.002898 -P 7.28506 4.33675 7.28506 0.000202 0.002898 0.000202 -P 4.33675 7.28506 7.28506 0.002898 0.000202 0.000202 -P 13.17546 13.17546 10.24783 -0.000402 -0.000402 -0.001117 -P 13.17546 10.24783 13.17546 -0.000402 -0.001117 -0.000402 -P 10.24783 13.17546 13.17546 -0.001117 -0.000402 -0.000402 -P 13.17546 7.31344 4.38581 -0.000402 0.001117 0.000402 -P 13.17546 4.38581 7.31344 -0.000402 0.000402 0.001117 -P 7.31344 13.17546 4.38581 0.001117 -0.000402 0.000402 -P 4.38581 13.17546 7.31344 0.000402 -0.000402 0.001117 -P 7.31344 4.38581 13.17546 0.001117 0.000402 -0.000402 -P 4.38581 7.31344 13.17546 0.000402 0.001117 -0.000402 -P 10.24783 4.38581 4.38581 -0.001117 0.000402 0.000402 -P 4.38581 10.24783 4.38581 0.000402 -0.001117 0.000402 -P 4.38581 4.38581 10.24783 0.000402 0.000402 -0.001117 -P 16.10196 10.24621 10.24621 -0.000635 -0.00111 -0.00111 -P 10.24621 16.10196 10.24621 -0.00111 -0.000635 -0.00111 -P 10.24621 10.24621 16.10196 -0.00111 -0.00111 -0.000635 -P 16.10196 7.31506 7.31506 -0.000635 0.00111 0.00111 -P 13.17692 13.17692 4.38436 -0.000361 -0.000361 0.000361 -P 13.17692 4.38436 13.17692 -0.000361 0.000361 -0.000361 -P 7.31506 16.10196 7.31506 0.00111 -0.000635 0.00111 -P 7.31506 7.31506 16.10196 0.00111 0.00111 -0.000635 -P 4.38436 13.17692 13.17692 0.000361 -0.000361 -0.000361 -P 10.24621 7.31506 1.45932 -0.00111 0.00111 0.000635 -P 7.31506 10.24621 1.45932 0.00111 -0.00111 0.000635 -P 10.24621 1.45932 7.31506 -0.00111 0.000635 0.00111 -P 7.31506 1.45932 10.24621 0.00111 0.000635 -0.00111 -P 1.45932 10.24621 7.31506 0.000635 -0.00111 0.00111 -P 1.45932 7.31506 10.24621 0.000635 0.00111 -0.00111 -P 4.38436 4.38436 4.38436 0.000361 0.000361 0.000361 -P 16.10963 13.18407 7.31107 -0.001364 -0.00239 0.001091 -P 13.18407 16.10963 7.31107 -0.00239 -0.001364 0.001091 -P 16.10963 7.31107 13.18407 -0.001364 0.001091 -0.00239 -P 13.18407 7.31107 16.10963 -0.00239 0.001091 -0.001364 -P 7.31107 16.10963 13.18407 0.001091 -0.001364 -0.00239 -P 7.31107 13.18407 16.10963 0.001091 -0.00239 -0.001364 -P 16.10963 10.25021 4.37721 -0.001364 -0.001091 0.00239 -P 16.10963 4.37721 10.25021 -0.001364 0.00239 -0.001091 -P 10.25021 16.10963 4.37721 -0.001091 -0.001364 0.00239 -P 10.25021 4.37721 16.10963 -0.001091 0.00239 -0.001364 -P 4.37721 16.10963 10.25021 0.00239 -0.001364 -0.001091 -P 4.37721 10.25021 16.10963 0.00239 -0.001091 -0.001364 -P 13.18407 10.25021 1.45164 -0.00239 -0.001091 0.001364 -P 10.25021 13.18407 1.45164 -0.001091 -0.00239 0.001364 -P 13.18407 1.45164 10.25021 -0.00239 0.001364 -0.001091 -P 10.25021 1.45164 13.18407 -0.001091 0.001364 -0.00239 -P 1.45164 13.18407 10.25021 0.001364 -0.00239 -0.001091 -P 1.45164 10.25021 13.18407 0.001364 -0.001091 -0.00239 -P 7.31107 4.37721 1.45164 0.001091 0.00239 0.001364 -P 7.31107 1.45164 4.37721 0.001091 0.001364 0.00239 -P 4.37721 7.31107 1.45164 0.00239 0.001091 0.001364 -P 4.37721 1.45164 7.31107 0.00239 0.001364 0.001091 -P 1.45164 7.31107 4.37721 0.001364 0.001091 0.00239 -P 1.45164 4.37721 7.31107 0.001364 0.00239 0.001091 -P 16.09683 13.17383 13.17383 -0.00152 -0.000556 -0.000556 -P 13.17383 16.09683 13.17383 -0.000556 -0.00152 -0.000556 -P 13.17383 13.17383 16.09683 -0.000556 -0.000556 -0.00152 -P 16.09683 4.38744 4.38744 -0.00152 0.000556 0.000556 -P 4.38744 16.09683 4.38744 0.000556 -0.00152 0.000556 -P 4.38744 4.38744 16.09683 0.000556 0.000556 -0.00152 -P 13.17383 4.38744 1.46445 -0.000556 0.000556 0.00152 -P 13.17383 1.46445 4.38744 -0.000556 0.00152 0.000556 -P 4.38744 13.17383 1.46445 0.000556 -0.000556 0.00152 -P 1.46445 13.17383 4.38744 0.00152 -0.000556 0.000556 -P 4.38744 1.46445 13.17383 0.000556 0.00152 -0.000556 -P 1.46445 4.38744 13.17383 0.00152 0.000556 -0.000556 -P 16.10052 16.10052 10.24767 -0.000278 -0.000278 0.001355 -P 16.10052 10.24767 16.10052 -0.000278 0.001355 -0.000278 -P 10.24767 16.10052 16.10052 0.001355 -0.000278 -0.000278 -P 16.10052 7.3136 1.46076 -0.000278 -0.001355 0.000278 -P 16.10052 1.46076 7.3136 -0.000278 0.000278 -0.001355 -P 7.3136 16.10052 1.46076 -0.001355 -0.000278 0.000278 -P 1.46076 16.10052 7.3136 0.000278 -0.000278 -0.001355 -P 7.3136 1.46076 16.10052 -0.001355 0.000278 -0.000278 -P 1.46076 7.3136 16.10052 0.000278 -0.001355 -0.000278 -P 10.24767 1.46076 1.46076 0.001355 0.000278 0.000278 -P 1.46076 10.24767 1.46076 0.000278 0.001355 0.000278 -P 1.46076 1.46076 10.24767 0.000278 0.000278 0.001355 -P 16.10061 16.10061 4.38663 -0.000366 -0.000366 -0.000703 -P 16.10061 4.38663 16.10061 -0.000366 -0.000703 -0.000366 -P 16.10061 13.17464 1.46066 -0.000366 0.000703 0.000366 -P 13.17464 16.10061 1.46066 0.000703 -0.000366 0.000366 -P 4.38663 16.10061 16.10061 -0.000703 -0.000366 -0.000366 -P 16.10061 1.46066 13.17464 -0.000366 0.000366 0.000703 -P 13.17464 1.46066 16.10061 0.000703 0.000366 -0.000366 -P 1.46066 16.10061 13.17464 0.000366 -0.000366 0.000703 -P 1.46066 13.17464 16.10061 0.000366 0.000703 -0.000366 -P 4.38663 1.46066 1.46066 -0.000703 0.000366 0.000366 -P 1.46066 4.38663 1.46066 0.000366 -0.000703 0.000366 -P 1.46066 1.46066 4.38663 0.000366 0.000366 -0.000703 -P 16.09858 16.09858 16.09858 0.000298 0.000298 0.000298 -P 16.09858 1.46269 1.46269 0.000298 -0.000298 -0.000298 -P 1.46269 16.09858 1.46269 -0.000298 0.000298 -0.000298 -P 1.46269 1.46269 16.09858 -0.000298 -0.000298 0.000298 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20118709 stress="-6.16183 -0.0 -0.0 -0.0 -6.16183 0.0 -0.0 0.0 -6.16183" pbc="T T T" -In 11.86387 8.78064 8.78064 0.002224 0.0 0.0 -In 8.78064 11.86387 8.78064 0.0 0.002224 0.0 -In 8.78064 8.78064 11.86387 0.0 0.0 0.002224 -In 8.78064 8.78064 5.69741 0.0 0.0 -0.002224 -In 8.78064 5.69741 8.78064 0.0 -0.002224 0.0 -In 5.69741 8.78064 8.78064 -0.002224 0.0 0.0 -In 11.69717 11.69717 11.69717 -0.005724 -0.005724 -0.005724 -In 11.715 11.715 5.84628 9.0e-6 9.0e-6 -9.0e-6 -In 11.715 5.84628 11.715 9.0e-6 -9.0e-6 9.0e-6 -In 5.84628 11.715 11.715 -9.0e-6 9.0e-6 9.0e-6 -In 11.69717 5.86411 5.86411 -0.005724 0.005724 0.005724 -In 5.86411 11.69717 5.86411 0.005724 -0.005724 0.005724 -In 5.86411 5.86411 11.69717 0.005724 0.005724 -0.005724 -In 5.84628 5.84628 5.84628 -9.0e-6 -9.0e-6 -9.0e-6 -In 14.65861 11.73376 8.78766 -0.000531 -0.000528 0.001103 -In 14.65861 8.78766 11.73376 -0.000531 0.001103 -0.000528 -In 11.73376 14.65861 8.78766 -0.000528 -0.000531 0.001103 -In 11.73376 8.78766 14.65861 -0.000528 0.001103 -0.000531 -In 8.78766 14.65861 11.73376 0.001103 -0.000531 -0.000528 -In 8.78766 11.73376 14.65861 0.001103 -0.000528 -0.000531 -In 14.65861 8.77362 5.82751 -0.000531 -0.001103 0.000528 -In 14.65861 5.82751 8.77362 -0.000531 0.000528 -0.001103 -In 8.77362 14.65861 5.82751 -0.001103 -0.000531 0.000528 -In 5.82751 14.65861 8.77362 0.000528 -0.000531 -0.001103 -In 8.77362 5.82751 14.65861 -0.001103 0.000528 -0.000531 -In 5.82751 8.77362 14.65861 0.000528 -0.001103 -0.000531 -In 11.73376 8.77362 2.90266 -0.000528 -0.001103 0.000531 -In 8.77362 11.73376 2.90266 -0.001103 -0.000528 0.000531 -In 11.73376 2.90266 8.77362 -0.000528 0.000531 -0.001103 -In 8.77362 2.90266 11.73376 -0.001103 0.000531 -0.000528 -In 2.90266 11.73376 8.77362 0.000531 -0.000528 -0.001103 -In 2.90266 8.77362 11.73376 0.000531 -0.001103 -0.000528 -In 8.78766 5.82751 2.90266 0.001103 0.000528 0.000531 -In 8.78766 2.90266 5.82751 0.001103 0.000531 0.000528 -In 5.82751 8.78766 2.90266 0.000528 0.001103 0.000531 -In 5.82751 2.90266 8.78766 0.000528 0.000531 0.001103 -In 2.90266 8.78766 5.82751 0.000531 0.001103 0.000528 -In 2.90266 5.82751 8.78766 0.000531 0.000528 0.001103 -In 14.63757 14.63757 11.70986 0.001409 0.001409 0.000345 -In 14.63757 11.70986 14.63757 0.001409 0.000345 0.001409 -In 11.70986 14.63757 14.63757 0.000345 0.001409 0.001409 -In -0.0 8.78064 8.78064 0.0 0.0 0.0 -In 14.63921 14.63921 5.84884 0.000945 0.000945 0.002693 -In 14.63921 5.84884 14.63921 0.000945 0.002693 0.000945 -In 8.78064 0.0 8.78064 0.0 0.0 0.0 -In 8.78064 8.78064 -0.0 0.0 0.0 0.0 -In 5.84884 14.63921 14.63921 0.002693 0.000945 0.000945 -In 14.63921 11.71243 2.92206 0.000945 -0.002693 -0.000945 -In 11.71243 14.63921 2.92206 -0.002693 0.000945 -0.000945 -In 14.63921 2.92206 11.71243 0.000945 -0.000945 -0.002693 -In 11.71243 2.92206 14.63921 -0.002693 -0.000945 0.000945 -In 2.92206 14.63921 11.71243 -0.000945 0.000945 -0.002693 -In 14.63757 5.85142 2.92371 0.001409 -0.000345 -0.001409 -In 2.92206 11.71243 14.63921 -0.000945 -0.002693 0.000945 -In 14.63757 2.92371 5.85142 0.001409 -0.001409 -0.000345 -In 5.85142 14.63757 2.92371 -0.000345 0.001409 -0.001409 -In 2.92371 14.63757 5.85142 -0.001409 0.001409 -0.000345 -In 5.85142 2.92371 14.63757 -0.000345 -0.001409 0.001409 -In 2.92371 5.85142 14.63757 -0.001409 -0.000345 0.001409 -In 11.70986 2.92371 2.92371 0.000345 -0.001409 -0.001409 -In 2.92371 11.70986 2.92371 -0.001409 0.000345 -0.001409 -In 2.92371 2.92371 11.70986 -0.001409 -0.001409 0.000345 -In 5.84884 2.92206 2.92206 0.002693 -0.000945 -0.000945 -In 2.92206 5.84884 2.92206 -0.000945 0.002693 -0.000945 -In 2.92206 2.92206 5.84884 -0.000945 -0.000945 0.002693 -In 17.55903 11.712 11.712 0.000287 0.000835 0.000835 -In 11.712 17.55903 11.712 0.000835 0.000287 0.000835 -In 11.712 11.712 17.55903 0.000835 0.000835 0.000287 -In 0.00224 11.712 5.84927 -0.000287 0.000835 -0.000835 -In 0.00224 5.84927 11.712 -0.000287 -0.000835 0.000835 -In 11.712 0.00224 5.84927 0.000835 -0.000287 -0.000835 -In 11.712 5.84927 0.00224 0.000835 -0.000835 -0.000287 -In 5.84927 0.00224 11.712 -0.000835 -0.000287 0.000835 -In 17.55903 5.84927 5.84927 0.000287 -0.000835 -0.000835 -In 5.84927 11.712 0.00224 -0.000835 0.000835 -0.000287 -In 5.84927 17.55903 5.84927 -0.000835 0.000287 -0.000835 -In 5.84927 5.84927 17.55903 -0.000835 -0.000835 0.000287 -In -0.0 14.64763 8.78064 0.0 0.000682 0.0 -In 14.64763 0.0 8.78064 0.000682 0.0 0.0 -In -0.0 8.78064 14.64763 0.0 0.0 0.000682 -In 14.64763 8.78064 -0.0 0.000682 0.0 0.0 -In 8.78064 0.0 14.64763 0.0 0.0 0.000682 -In 8.78064 14.64763 -0.0 0.0 0.000682 0.0 -In -0.0 8.78064 2.91364 0.0 0.0 -0.000682 -In -0.0 2.91364 8.78064 0.0 -0.000682 0.0 -In 8.78064 0.0 2.91364 0.0 0.0 -0.000682 -In 2.91364 0.0 8.78064 -0.000682 0.0 0.0 -In 8.78064 2.91364 -0.0 0.0 -0.000682 0.0 -In 2.91364 8.78064 -0.0 -0.000682 0.0 0.0 -In 17.56067 14.63633 14.63633 -0.001611 -0.00054 -0.00054 -In 14.63633 17.56067 14.63633 -0.00054 -0.001611 -0.00054 -In 14.63633 14.63633 17.56067 -0.00054 -0.00054 -0.001611 -In 0.0006 14.63633 2.92495 0.001611 -0.00054 0.00054 -In 14.63633 0.0006 2.92495 -0.00054 0.001611 0.00054 -In 0.0006 2.92495 14.63633 0.001611 0.00054 -0.00054 -In 14.63633 2.92495 0.0006 -0.00054 0.00054 0.001611 -In 2.92495 0.0006 14.63633 0.00054 0.001611 -0.00054 -In 2.92495 14.63633 0.0006 0.00054 -0.00054 0.001611 -In 17.56067 2.92495 2.92495 -0.001611 0.00054 0.00054 -In 2.92495 17.56067 2.92495 0.00054 -0.001611 0.00054 -In 2.92495 2.92495 17.56067 0.00054 0.00054 -0.001611 -In -0.0 0.0 11.70944 0.0 0.0 0.001056 -In -0.0 11.70944 -0.0 0.0 0.001056 0.0 -In 11.70944 0.0 -0.0 0.001056 0.0 0.0 -In -0.0 0.0 5.85183 0.0 0.0 -0.001056 -In -0.0 5.85183 -0.0 0.0 -0.001056 0.0 -In 5.85183 0.0 -0.0 -0.001056 0.0 0.0 -In -0.0 0.0 -0.0 0.0 0.0 0.0 -P 8.78064 8.78064 8.78064 0.0 0.0 0.0 -P 10.16791 10.16791 10.16791 0.00335 0.00335 0.00335 -P 10.16791 7.39336 7.39336 0.00335 -0.00335 -0.00335 -P 7.39336 10.16791 7.39336 -0.00335 0.00335 -0.00335 -P 7.39336 7.39336 10.16791 -0.00335 -0.00335 0.00335 -P 13.22403 10.27587 7.2854 -0.00333 0.002227 -0.002227 -P 13.22403 7.2854 10.27587 -0.00333 -0.002227 0.002227 -P 10.27587 13.22403 7.2854 0.002227 -0.00333 -0.002227 -P 10.27587 7.2854 13.22403 0.002227 -0.002227 -0.00333 -P 7.2854 13.22403 10.27587 -0.002227 -0.00333 0.002227 -P 7.2854 10.27587 13.22403 -0.002227 0.002227 -0.00333 -P 10.27587 10.27587 4.33725 0.002227 0.002227 0.00333 -P 10.27587 4.33725 10.27587 0.002227 0.00333 0.002227 -P 4.33725 10.27587 10.27587 0.00333 0.002227 0.002227 -P 7.2854 7.2854 4.33725 -0.002227 -0.002227 0.00333 -P 7.2854 4.33725 7.2854 -0.002227 0.00333 -0.002227 -P 4.33725 7.2854 7.2854 0.00333 -0.002227 -0.002227 -P 13.17532 13.17532 10.2479 -0.003266 -0.003266 -0.004921 -P 13.17532 10.2479 13.17532 -0.003266 -0.004921 -0.003266 -P 10.2479 13.17532 13.17532 -0.004921 -0.003266 -0.003266 -P 13.17532 7.31338 4.38595 -0.003266 0.004921 0.003266 -P 13.17532 4.38595 7.31338 -0.003266 0.003266 0.004921 -P 7.31338 13.17532 4.38595 0.004921 -0.003266 0.003266 -P 4.38595 13.17532 7.31338 0.003266 -0.003266 0.004921 -P 7.31338 4.38595 13.17532 0.004921 0.003266 -0.003266 -P 4.38595 7.31338 13.17532 0.003266 0.004921 -0.003266 -P 10.2479 4.38595 4.38595 -0.004921 0.003266 0.003266 -P 4.38595 10.2479 4.38595 0.003266 -0.004921 0.003266 -P 4.38595 4.38595 10.2479 0.003266 0.003266 -0.004921 -P 16.10197 10.24608 10.24608 -0.003202 -0.000882 -0.000882 -P 10.24608 16.10197 10.24608 -0.000882 -0.003202 -0.000882 -P 10.24608 10.24608 16.10197 -0.000882 -0.000882 -0.003202 -P 16.10197 7.31519 7.31519 -0.003202 0.000882 0.000882 -P 13.17701 13.17701 4.38427 -0.003131 -0.003131 0.003131 -P 13.17701 4.38427 13.17701 -0.003131 0.003131 -0.003131 -P 7.31519 16.10197 7.31519 0.000882 -0.003202 0.000882 -P 7.31519 7.31519 16.10197 0.000882 0.000882 -0.003202 -P 4.38427 13.17701 13.17701 0.003131 -0.003131 -0.003131 -P 10.24608 7.31519 1.4593 -0.000882 0.000882 0.003202 -P 7.31519 10.24608 1.4593 0.000882 -0.000882 0.003202 -P 10.24608 1.4593 7.31519 -0.000882 0.003202 0.000882 -P 7.31519 1.4593 10.24608 0.000882 0.003202 -0.000882 -P 1.4593 10.24608 7.31519 0.003202 -0.000882 0.000882 -P 1.4593 7.31519 10.24608 0.003202 0.000882 -0.000882 -P 4.38427 4.38427 4.38427 0.003131 0.003131 0.003131 -P 16.10943 13.18366 7.31118 -0.001306 -0.000145 0.000162 -P 13.18366 16.10943 7.31118 -0.000145 -0.001306 0.000162 -P 16.10943 7.31118 13.18366 -0.001306 0.000162 -0.000145 -P 13.18366 7.31118 16.10943 -0.000145 0.000162 -0.001306 -P 7.31118 16.10943 13.18366 0.000162 -0.001306 -0.000145 -P 7.31118 13.18366 16.10943 0.000162 -0.000145 -0.001306 -P 16.10943 10.25009 4.37761 -0.001306 -0.000162 0.000145 -P 16.10943 4.37761 10.25009 -0.001306 0.000145 -0.000162 -P 10.25009 16.10943 4.37761 -0.000162 -0.001306 0.000145 -P 10.25009 4.37761 16.10943 -0.000162 0.000145 -0.001306 -P 4.37761 16.10943 10.25009 0.000145 -0.001306 -0.000162 -P 4.37761 10.25009 16.10943 0.000145 -0.000162 -0.001306 -P 13.18366 10.25009 1.45185 -0.000145 -0.000162 0.001306 -P 10.25009 13.18366 1.45185 -0.000162 -0.000145 0.001306 -P 13.18366 1.45185 10.25009 -0.000145 0.001306 -0.000162 -P 10.25009 1.45185 13.18366 -0.000162 0.001306 -0.000145 -P 1.45185 13.18366 10.25009 0.001306 -0.000145 -0.000162 -P 1.45185 10.25009 13.18366 0.001306 -0.000162 -0.000145 -P 7.31118 4.37761 1.45185 0.000162 0.000145 0.001306 -P 7.31118 1.45185 4.37761 0.000162 0.001306 0.000145 -P 4.37761 7.31118 1.45185 0.000145 0.000162 0.001306 -P 4.37761 1.45185 7.31118 0.000145 0.001306 0.000162 -P 1.45185 7.31118 4.37761 0.001306 0.000162 0.000145 -P 1.45185 4.37761 7.31118 0.001306 0.000145 0.000162 -P 16.09671 13.17384 13.17384 -0.001503 -0.001651 -0.001651 -P 13.17384 16.09671 13.17384 -0.001651 -0.001503 -0.001651 -P 13.17384 13.17384 16.09671 -0.001651 -0.001651 -0.001503 -P 16.09671 4.38743 4.38743 -0.001503 0.001651 0.001651 -P 4.38743 16.09671 4.38743 0.001651 -0.001503 0.001651 -P 4.38743 4.38743 16.09671 0.001651 0.001651 -0.001503 -P 13.17384 4.38743 1.46456 -0.001651 0.001651 0.001503 -P 13.17384 1.46456 4.38743 -0.001651 0.001503 0.001651 -P 4.38743 13.17384 1.46456 0.001651 -0.001651 0.001503 -P 1.46456 13.17384 4.38743 0.001503 -0.001651 0.001651 -P 4.38743 1.46456 13.17384 0.001651 0.001503 -0.001651 -P 1.46456 4.38743 13.17384 0.001503 0.001651 -0.001651 -P 16.10049 16.10049 10.24793 -0.000922 -0.000922 -0.000335 -P 16.10049 10.24793 16.10049 -0.000922 -0.000335 -0.000922 -P 10.24793 16.10049 16.10049 -0.000335 -0.000922 -0.000922 -P 16.10049 7.31334 1.46079 -0.000922 0.000335 0.000922 -P 16.10049 1.46079 7.31334 -0.000922 0.000922 0.000335 -P 7.31334 16.10049 1.46079 0.000335 -0.000922 0.000922 -P 1.46079 16.10049 7.31334 0.000922 -0.000922 0.000335 -P 7.31334 1.46079 16.10049 0.000335 0.000922 -0.000922 -P 1.46079 7.31334 16.10049 0.000922 0.000335 -0.000922 -P 10.24793 1.46079 1.46079 -0.000335 0.000922 0.000922 -P 1.46079 10.24793 1.46079 0.000922 -0.000335 0.000922 -P 1.46079 1.46079 10.24793 0.000922 0.000922 -0.000335 -P 16.10049 16.10049 4.3863 0.000205 0.000205 0.002234 -P 16.10049 4.3863 16.10049 0.000205 0.002234 0.000205 -P 16.10049 13.17497 1.46078 0.000205 -0.002234 -0.000205 -P 13.17497 16.10049 1.46078 -0.002234 0.000205 -0.000205 -P 4.3863 16.10049 16.10049 0.002234 0.000205 0.000205 -P 16.10049 1.46078 13.17497 0.000205 -0.000205 -0.002234 -P 13.17497 1.46078 16.10049 -0.002234 -0.000205 0.000205 -P 1.46078 16.10049 13.17497 -0.000205 0.000205 -0.002234 -P 1.46078 13.17497 16.10049 -0.000205 -0.002234 0.000205 -P 4.3863 1.46078 1.46078 0.002234 -0.000205 -0.000205 -P 1.46078 4.3863 1.46078 -0.000205 0.002234 -0.000205 -P 1.46078 1.46078 4.3863 -0.000205 -0.000205 0.002234 -P 16.09863 16.09863 16.09863 1.0e-5 1.0e-5 1.0e-5 -P 16.09863 1.46264 1.46264 1.0e-5 -1.0e-5 -1.0e-5 -P 1.46264 16.09863 1.46264 -1.0e-5 1.0e-5 -1.0e-5 -P 1.46264 1.46264 16.09863 -1.0e-5 -1.0e-5 1.0e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20128225 stress="-6.16318 -0.0 -0.0 -0.0 -6.16318 0.0 -0.0 0.0 -6.16318" pbc="T T T" -In 11.86388 8.78064 8.78064 0.000593 -0.0 -0.0 -In 8.78064 11.86388 8.78064 0.0 0.000593 -0.0 -In 8.78064 8.78064 11.86388 0.0 -0.0 0.000593 -In 8.78064 8.78064 5.6974 0.0 -0.0 -0.000593 -In 8.78064 5.6974 8.78064 0.0 -0.000593 -0.0 -In 5.6974 8.78064 8.78064 -0.000593 -0.0 -0.0 -In 11.69643 11.69643 11.69643 -0.001834 -0.001834 -0.001834 -In 11.71494 11.71494 5.84634 0.000423 0.000423 -0.000423 -In 11.71494 5.84634 11.71494 0.000423 -0.000423 0.000423 -In 5.84634 11.71494 11.71494 -0.000423 0.000423 0.000423 -In 11.69643 5.86484 5.86484 -0.001834 0.001834 0.001834 -In 5.86484 11.69643 5.86484 0.001834 -0.001834 0.001834 -In 5.86484 5.86484 11.69643 0.001834 0.001834 -0.001834 -In 5.84634 5.84634 5.84634 -0.000423 -0.000423 -0.000423 -In 14.65837 11.73352 8.78762 -0.000626 -0.000488 0.000263 -In 14.65837 8.78762 11.73352 -0.000626 0.000263 -0.000488 -In 11.73352 14.65837 8.78762 -0.000488 -0.000626 0.000263 -In 11.73352 8.78762 14.65837 -0.000488 0.000263 -0.000626 -In 8.78762 14.65837 11.73352 0.000263 -0.000626 -0.000488 -In 8.78762 11.73352 14.65837 0.000263 -0.000488 -0.000626 -In 14.65837 8.77366 5.82776 -0.000626 -0.000263 0.000488 -In 14.65837 5.82776 8.77366 -0.000626 0.000488 -0.000263 -In 8.77366 14.65837 5.82776 -0.000263 -0.000626 0.000488 -In 5.82776 14.65837 8.77366 0.000488 -0.000626 -0.000263 -In 8.77366 5.82776 14.65837 -0.000263 0.000488 -0.000626 -In 5.82776 8.77366 14.65837 0.000488 -0.000263 -0.000626 -In 11.73352 8.77366 2.90291 -0.000488 -0.000263 0.000626 -In 8.77366 11.73352 2.90291 -0.000263 -0.000488 0.000626 -In 11.73352 2.90291 8.77366 -0.000488 0.000626 -0.000263 -In 8.77366 2.90291 11.73352 -0.000263 0.000626 -0.000488 -In 2.90291 11.73352 8.77366 0.000626 -0.000488 -0.000263 -In 2.90291 8.77366 11.73352 0.000626 -0.000263 -0.000488 -In 8.78762 5.82776 2.90291 0.000263 0.000488 0.000626 -In 8.78762 2.90291 5.82776 0.000263 0.000626 0.000488 -In 5.82776 8.78762 2.90291 0.000488 0.000263 0.000626 -In 5.82776 2.90291 8.78762 0.000488 0.000626 0.000263 -In 2.90291 8.78762 5.82776 0.000626 0.000263 0.000488 -In 2.90291 5.82776 8.78762 0.000626 0.000488 0.000263 -In 14.63745 14.63745 11.70973 -0.000469 -0.000469 -0.001 -In 14.63745 11.70973 14.63745 -0.000469 -0.001 -0.000469 -In 11.70973 14.63745 14.63745 -0.001 -0.000469 -0.000469 -In -0.0 8.78064 8.78064 0.0 -0.0 -0.0 -In 14.63925 14.63925 5.84902 -0.000349 -0.000349 0.001508 -In 14.63925 5.84902 14.63925 -0.000349 0.001508 -0.000349 -In 8.78064 0.0 8.78064 0.0 -0.0 -0.0 -In 8.78064 8.78064 -0.0 0.0 -0.0 -0.0 -In 5.84902 14.63925 14.63925 0.001508 -0.000349 -0.000349 -In 14.63925 11.71225 2.92202 -0.000349 -0.001508 0.000349 -In 11.71225 14.63925 2.92202 -0.001508 -0.000349 0.000349 -In 14.63925 2.92202 11.71225 -0.000349 0.000349 -0.001508 -In 11.71225 2.92202 14.63925 -0.001508 0.000349 -0.000349 -In 2.92202 14.63925 11.71225 0.000349 -0.000349 -0.001508 -In 14.63745 5.85155 2.92383 -0.000469 0.001 0.000469 -In 2.92202 11.71225 14.63925 0.000349 -0.001508 -0.000349 -In 14.63745 2.92383 5.85155 -0.000469 0.000469 0.001 -In 5.85155 14.63745 2.92383 0.001 -0.000469 0.000469 -In 2.92383 14.63745 5.85155 0.000469 -0.000469 0.001 -In 5.85155 2.92383 14.63745 0.001 0.000469 -0.000469 -In 2.92383 5.85155 14.63745 0.000469 0.001 -0.000469 -In 11.70973 2.92383 2.92383 -0.001 0.000469 0.000469 -In 2.92383 11.70973 2.92383 0.000469 -0.001 0.000469 -In 2.92383 2.92383 11.70973 0.000469 0.000469 -0.001 -In 5.84902 2.92202 2.92202 0.001508 0.000349 0.000349 -In 2.92202 5.84902 2.92202 0.000349 0.001508 0.000349 -In 2.92202 2.92202 5.84902 0.000349 0.000349 0.001508 -In 17.55902 11.71201 11.71201 2.7e-5 -0.000266 -0.000266 -In 11.71201 17.55902 11.71201 -0.000266 2.7e-5 -0.000266 -In 11.71201 11.71201 17.55902 -0.000266 -0.000266 2.7e-5 -In 0.00226 11.71201 5.84927 -2.7e-5 -0.000266 0.000266 -In 0.00226 5.84927 11.71201 -2.7e-5 0.000266 -0.000266 -In 11.71201 0.00226 5.84927 -0.000266 -2.7e-5 0.000266 -In 11.71201 5.84927 0.00226 -0.000266 0.000266 -2.7e-5 -In 5.84927 0.00226 11.71201 0.000266 -2.7e-5 -0.000266 -In 17.55902 5.84927 5.84927 2.7e-5 0.000266 0.000266 -In 5.84927 11.71201 0.00226 0.000266 -0.000266 -2.7e-5 -In 5.84927 17.55902 5.84927 0.000266 2.7e-5 0.000266 -In 5.84927 5.84927 17.55902 0.000266 0.000266 2.7e-5 -In -0.0 14.64759 8.78064 0.0 -0.000277 -0.0 -In 14.64759 0.0 8.78064 -0.000277 -0.0 -0.0 -In -0.0 8.78064 14.64759 0.0 -0.0 -0.000277 -In 14.64759 8.78064 -0.0 -0.000277 -0.0 -0.0 -In 8.78064 0.0 14.64759 0.0 -0.0 -0.000277 -In 8.78064 14.64759 -0.0 0.0 -0.000277 -0.0 -In -0.0 8.78064 2.91368 0.0 -0.0 0.000277 -In -0.0 2.91368 8.78064 0.0 0.000277 -0.0 -In 8.78064 0.0 2.91368 0.0 -0.0 0.000277 -In 2.91368 0.0 8.78064 0.000277 -0.0 -0.0 -In 8.78064 2.91368 -0.0 0.0 0.000277 -0.0 -In 2.91368 8.78064 -0.0 0.000277 -0.0 -0.0 -In 17.56051 14.6363 14.6363 -0.000823 -0.001231 -0.001231 -In 14.6363 17.56051 14.6363 -0.001231 -0.000823 -0.001231 -In 14.6363 14.6363 17.56051 -0.001231 -0.001231 -0.000823 -In 0.00077 14.6363 2.92498 0.000823 -0.001231 0.001231 -In 14.6363 0.00077 2.92498 -0.001231 0.000823 0.001231 -In 0.00077 2.92498 14.6363 0.000823 0.001231 -0.001231 -In 14.6363 2.92498 0.00077 -0.001231 0.001231 0.000823 -In 2.92498 0.00077 14.6363 0.001231 0.000823 -0.001231 -In 2.92498 14.6363 0.00077 0.001231 -0.001231 0.000823 -In 17.56051 2.92498 2.92498 -0.000823 0.001231 0.001231 -In 2.92498 17.56051 2.92498 0.001231 -0.000823 0.001231 -In 2.92498 2.92498 17.56051 0.001231 0.001231 -0.000823 -In -0.0 0.0 11.70966 0.0 -0.0 -0.000707 -In -0.0 11.70966 -0.0 0.0 -0.000707 -0.0 -In 11.70966 0.0 -0.0 -0.000707 -0.0 -0.0 -In -0.0 0.0 5.85161 0.0 -0.0 0.000707 -In -0.0 5.85161 -0.0 0.0 0.000707 -0.0 -In 5.85161 0.0 -0.0 0.000707 -0.0 -0.0 -In -0.0 0.0 -0.0 0.0 -0.0 -0.0 -P 8.78064 8.78064 8.78064 0.0 -0.0 -0.0 -P 10.16793 10.16793 10.16793 0.001334 0.001334 0.001334 -P 10.16793 7.39335 7.39335 0.001334 -0.001334 -0.001334 -P 7.39335 10.16793 7.39335 -0.001334 0.001334 -0.001334 -P 7.39335 7.39335 10.16793 -0.001334 -0.001334 0.001334 -P 13.22353 10.2759 7.28538 -0.000305 0.001603 -0.001603 -P 13.22353 7.28538 10.2759 -0.000305 -0.001603 0.001603 -P 10.2759 13.22353 7.28538 0.001603 -0.000305 -0.001603 -P 10.2759 7.28538 13.22353 0.001603 -0.001603 -0.000305 -P 7.28538 13.22353 10.2759 -0.001603 -0.000305 0.001603 -P 7.28538 10.2759 13.22353 -0.001603 0.001603 -0.000305 -P 10.2759 10.2759 4.33775 0.001603 0.001603 0.000305 -P 10.2759 4.33775 10.2759 0.001603 0.000305 0.001603 -P 4.33775 10.2759 10.2759 0.000305 0.001603 0.001603 -P 7.28538 7.28538 4.33775 -0.001603 -0.001603 0.000305 -P 7.28538 4.33775 7.28538 -0.001603 0.000305 -0.001603 -P 4.33775 7.28538 7.28538 0.000305 -0.001603 -0.001603 -P 13.17499 13.17499 10.24753 -0.002384 -0.002384 -0.001003 -P 13.17499 10.24753 13.17499 -0.002384 -0.001003 -0.002384 -P 10.24753 13.17499 13.17499 -0.001003 -0.002384 -0.002384 -P 13.17499 7.31375 4.38628 -0.002384 0.001003 0.002384 -P 13.17499 4.38628 7.31375 -0.002384 0.002384 0.001003 -P 7.31375 13.17499 4.38628 0.001003 -0.002384 0.002384 -P 4.38628 13.17499 7.31375 0.002384 -0.002384 0.001003 -P 7.31375 4.38628 13.17499 0.001003 0.002384 -0.002384 -P 4.38628 7.31375 13.17499 0.002384 0.001003 -0.002384 -P 10.24753 4.38628 4.38628 -0.001003 0.002384 0.002384 -P 4.38628 10.24753 4.38628 0.002384 -0.001003 0.002384 -P 4.38628 4.38628 10.24753 0.002384 0.002384 -0.001003 -P 16.10172 10.24595 10.24595 -0.001187 0.000164 0.000164 -P 10.24595 16.10172 10.24595 0.000164 -0.001187 0.000164 -P 10.24595 10.24595 16.10172 0.000164 0.000164 -0.001187 -P 16.10172 7.31532 7.31532 -0.001187 -0.000164 -0.000164 -P 13.17679 13.17679 4.38448 -0.000927 -0.000927 0.000927 -P 13.17679 4.38448 13.17679 -0.000927 0.000927 -0.000927 -P 7.31532 16.10172 7.31532 -0.000164 -0.001187 -0.000164 -P 7.31532 7.31532 16.10172 -0.000164 -0.000164 -0.001187 -P 4.38448 13.17679 13.17679 0.000927 -0.000927 -0.000927 -P 10.24595 7.31532 1.45955 0.000164 -0.000164 0.001187 -P 7.31532 10.24595 1.45955 -0.000164 0.000164 0.001187 -P 10.24595 1.45955 7.31532 0.000164 0.001187 -0.000164 -P 7.31532 1.45955 10.24595 -0.000164 0.001187 0.000164 -P 1.45955 10.24595 7.31532 0.001187 0.000164 -0.000164 -P 1.45955 7.31532 10.24595 0.001187 -0.000164 0.000164 -P 4.38448 4.38448 4.38448 0.000927 0.000927 0.000927 -P 16.10923 13.18347 7.31125 0.000313 0.000393 0.000574 -P 13.18347 16.10923 7.31125 0.000393 0.000313 0.000574 -P 16.10923 7.31125 13.18347 0.000313 0.000574 0.000393 -P 13.18347 7.31125 16.10923 0.000393 0.000574 0.000313 -P 7.31125 16.10923 13.18347 0.000574 0.000313 0.000393 -P 7.31125 13.18347 16.10923 0.000574 0.000393 0.000313 -P 16.10923 10.25003 4.37781 0.000313 -0.000574 -0.000393 -P 16.10923 4.37781 10.25003 0.000313 -0.000393 -0.000574 -P 10.25003 16.10923 4.37781 -0.000574 0.000313 -0.000393 -P 10.25003 4.37781 16.10923 -0.000574 -0.000393 0.000313 -P 4.37781 16.10923 10.25003 -0.000393 0.000313 -0.000574 -P 4.37781 10.25003 16.10923 -0.000393 -0.000574 0.000313 -P 13.18347 10.25003 1.45205 0.000393 -0.000574 -0.000313 -P 10.25003 13.18347 1.45205 -0.000574 0.000393 -0.000313 -P 13.18347 1.45205 10.25003 0.000393 -0.000313 -0.000574 -P 10.25003 1.45205 13.18347 -0.000574 -0.000313 0.000393 -P 1.45205 13.18347 10.25003 -0.000313 0.000393 -0.000574 -P 1.45205 10.25003 13.18347 -0.000313 -0.000574 0.000393 -P 7.31125 4.37781 1.45205 0.000574 -0.000393 -0.000313 -P 7.31125 1.45205 4.37781 0.000574 -0.000313 -0.000393 -P 4.37781 7.31125 1.45205 -0.000393 0.000574 -0.000313 -P 4.37781 1.45205 7.31125 -0.000393 -0.000313 0.000574 -P 1.45205 7.31125 4.37781 -0.000313 0.000574 -0.000393 -P 1.45205 4.37781 7.31125 -0.000313 -0.000393 0.000574 -P 16.09654 13.17372 13.17372 -0.000939 -0.000939 -0.000939 -P 13.17372 16.09654 13.17372 -0.000939 -0.000939 -0.000939 -P 13.17372 13.17372 16.09654 -0.000939 -0.000939 -0.000939 -P 16.09654 4.38756 4.38756 -0.000939 0.000939 0.000939 -P 4.38756 16.09654 4.38756 0.000939 -0.000939 0.000939 -P 4.38756 4.38756 16.09654 0.000939 0.000939 -0.000939 -P 13.17372 4.38756 1.46474 -0.000939 0.000939 0.000939 -P 13.17372 1.46474 4.38756 -0.000939 0.000939 0.000939 -P 4.38756 13.17372 1.46474 0.000939 -0.000939 0.000939 -P 1.46474 13.17372 4.38756 0.000939 -0.000939 0.000939 -P 4.38756 1.46474 13.17372 0.000939 0.000939 -0.000939 -P 1.46474 4.38756 13.17372 0.000939 0.000939 -0.000939 -P 16.1004 16.1004 10.24803 0.000113 0.000113 -0.00091 -P 16.1004 10.24803 16.1004 0.000113 -0.00091 0.000113 -P 10.24803 16.1004 16.1004 -0.00091 0.000113 0.000113 -P 16.1004 7.31325 1.46087 0.000113 0.00091 -0.000113 -P 16.1004 1.46087 7.31325 0.000113 -0.000113 0.00091 -P 7.31325 16.1004 1.46087 0.00091 0.000113 -0.000113 -P 1.46087 16.1004 7.31325 -0.000113 0.000113 0.00091 -P 7.31325 1.46087 16.1004 0.00091 -0.000113 0.000113 -P 1.46087 7.31325 16.1004 -0.000113 0.00091 0.000113 -P 10.24803 1.46087 1.46087 -0.00091 -0.000113 -0.000113 -P 1.46087 10.24803 1.46087 -0.000113 -0.00091 -0.000113 -P 1.46087 1.46087 10.24803 -0.000113 -0.000113 -0.00091 -P 16.10046 16.10046 4.38633 -6.0e-6 -6.0e-6 0.001239 -P 16.10046 4.38633 16.10046 -6.0e-6 0.001239 -6.0e-6 -P 16.10046 13.17494 1.46082 -6.0e-6 -0.001239 6.0e-6 -P 13.17494 16.10046 1.46082 -0.001239 -6.0e-6 6.0e-6 -P 4.38633 16.10046 16.10046 0.001239 -6.0e-6 -6.0e-6 -P 16.10046 1.46082 13.17494 -6.0e-6 6.0e-6 -0.001239 -P 13.17494 1.46082 16.10046 -0.001239 6.0e-6 -6.0e-6 -P 1.46082 16.10046 13.17494 6.0e-6 -6.0e-6 -0.001239 -P 1.46082 13.17494 16.10046 6.0e-6 -0.001239 -6.0e-6 -P 4.38633 1.46082 1.46082 0.001239 6.0e-6 6.0e-6 -P 1.46082 4.38633 1.46082 6.0e-6 0.001239 6.0e-6 -P 1.46082 1.46082 4.38633 6.0e-6 6.0e-6 0.001239 -P 16.09865 16.09865 16.09865 -0.000149 -0.000149 -0.000149 -P 16.09865 1.46262 1.46262 -0.000149 0.000149 0.000149 -P 1.46262 16.09865 1.46262 0.000149 -0.000149 0.000149 -P 1.46262 1.46262 16.09865 0.000149 0.000149 -0.000149 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20128718 stress="-6.16255 -0.0 -0.0 -0.0 -6.16255 0.0 -0.0 0.0 -6.16255" pbc="T T T" -In 11.86388 8.78064 8.78064 -0.000374 0.0 -0.0 -In 8.78064 11.86388 8.78064 -0.0 -0.000374 -0.0 -In 8.78064 8.78064 11.86388 -0.0 0.0 -0.000374 -In 8.78064 8.78064 5.69739 -0.0 0.0 0.000374 -In 8.78064 5.69739 8.78064 -0.0 0.000374 -0.0 -In 5.69739 8.78064 8.78064 0.000374 0.0 -0.0 -In 11.696 11.696 11.696 0.000821 0.000821 0.000821 -In 11.7149 11.7149 5.84638 0.000617 0.000617 -0.000617 -In 11.7149 5.84638 11.7149 0.000617 -0.000617 0.000617 -In 5.84638 11.7149 11.7149 -0.000617 0.000617 0.000617 -In 11.696 5.86527 5.86527 0.000821 -0.000821 -0.000821 -In 5.86527 11.696 5.86527 -0.000821 0.000821 -0.000821 -In 5.86527 5.86527 11.696 -0.000821 -0.000821 0.000821 -In 5.84638 5.84638 5.84638 -0.000617 -0.000617 -0.000617 -In 14.65822 11.73338 8.78759 -0.000513 -0.000294 -0.000218 -In 14.65822 8.78759 11.73338 -0.000513 -0.000218 -0.000294 -In 11.73338 14.65822 8.78759 -0.000294 -0.000513 -0.000218 -In 11.73338 8.78759 14.65822 -0.000294 -0.000218 -0.000513 -In 8.78759 14.65822 11.73338 -0.000218 -0.000513 -0.000294 -In 8.78759 11.73338 14.65822 -0.000218 -0.000294 -0.000513 -In 14.65822 8.77368 5.8279 -0.000513 0.000218 0.000294 -In 14.65822 5.8279 8.77368 -0.000513 0.000294 0.000218 -In 8.77368 14.65822 5.8279 0.000218 -0.000513 0.000294 -In 5.8279 14.65822 8.77368 0.000294 -0.000513 0.000218 -In 8.77368 5.8279 14.65822 0.000218 0.000294 -0.000513 -In 5.8279 8.77368 14.65822 0.000294 0.000218 -0.000513 -In 11.73338 8.77368 2.90305 -0.000294 0.000218 0.000513 -In 8.77368 11.73338 2.90305 0.000218 -0.000294 0.000513 -In 11.73338 2.90305 8.77368 -0.000294 0.000513 0.000218 -In 8.77368 2.90305 11.73338 0.000218 0.000513 -0.000294 -In 2.90305 11.73338 8.77368 0.000513 -0.000294 0.000218 -In 2.90305 8.77368 11.73338 0.000513 0.000218 -0.000294 -In 8.78759 5.8279 2.90305 -0.000218 0.000294 0.000513 -In 8.78759 2.90305 5.8279 -0.000218 0.000513 0.000294 -In 5.8279 8.78759 2.90305 0.000294 -0.000218 0.000513 -In 5.8279 2.90305 8.78759 0.000294 0.000513 -0.000218 -In 2.90305 8.78759 5.8279 0.000513 -0.000218 0.000294 -In 2.90305 5.8279 8.78759 0.000513 0.000294 -0.000218 -In 14.63738 14.63738 11.70965 -0.001472 -0.001472 -0.001677 -In 14.63738 11.70965 14.63738 -0.001472 -0.001677 -0.001472 -In 11.70965 14.63738 14.63738 -0.001677 -0.001472 -0.001472 -In -0.0 8.78064 8.78064 -0.0 0.0 -0.0 -In 14.63927 14.63927 5.84913 -0.001148 -0.001148 0.000622 -In 14.63927 5.84913 14.63927 -0.001148 0.000622 -0.001148 -In 8.78064 0.0 8.78064 -0.0 0.0 -0.0 -In 8.78064 8.78064 -0.0 -0.0 0.0 -0.0 -In 5.84913 14.63927 14.63927 0.000622 -0.001148 -0.001148 -In 14.63927 11.71214 2.922 -0.001148 -0.000622 0.001148 -In 11.71214 14.63927 2.922 -0.000622 -0.001148 0.001148 -In 14.63927 2.922 11.71214 -0.001148 0.001148 -0.000622 -In 11.71214 2.922 14.63927 -0.000622 0.001148 -0.001148 -In 2.922 14.63927 11.71214 0.001148 -0.001148 -0.000622 -In 14.63738 5.85162 2.9239 -0.001472 0.001677 0.001472 -In 2.922 11.71214 14.63927 0.001148 -0.000622 -0.001148 -In 14.63738 2.9239 5.85162 -0.001472 0.001472 0.001677 -In 5.85162 14.63738 2.9239 0.001677 -0.001472 0.001472 -In 2.9239 14.63738 5.85162 0.001472 -0.001472 0.001677 -In 5.85162 2.9239 14.63738 0.001677 0.001472 -0.001472 -In 2.9239 5.85162 14.63738 0.001472 0.001677 -0.001472 -In 11.70965 2.9239 2.9239 -0.001677 0.001472 0.001472 -In 2.9239 11.70965 2.9239 0.001472 -0.001677 0.001472 -In 2.9239 2.9239 11.70965 0.001472 0.001472 -0.001677 -In 5.84913 2.922 2.922 0.000622 0.001148 0.001148 -In 2.922 5.84913 2.922 0.001148 0.000622 0.001148 -In 2.922 2.922 5.84913 0.001148 0.001148 0.000622 -In 17.55901 11.71201 11.71201 -9.6e-5 -0.000907 -0.000907 -In 11.71201 17.55901 11.71201 -0.000907 -9.6e-5 -0.000907 -In 11.71201 11.71201 17.55901 -0.000907 -0.000907 -9.6e-5 -In 0.00226 11.71201 5.84926 9.6e-5 -0.000907 0.000907 -In 0.00226 5.84926 11.71201 9.6e-5 0.000907 -0.000907 -In 11.71201 0.00226 5.84926 -0.000907 9.6e-5 0.000907 -In 11.71201 5.84926 0.00226 -0.000907 0.000907 9.6e-5 -In 5.84926 0.00226 11.71201 0.000907 9.6e-5 -0.000907 -In 17.55901 5.84926 5.84926 -9.6e-5 0.000907 0.000907 -In 5.84926 11.71201 0.00226 0.000907 -0.000907 9.6e-5 -In 5.84926 17.55901 5.84926 0.000907 -9.6e-5 0.000907 -In 5.84926 5.84926 17.55901 0.000907 0.000907 -9.6e-5 -In -0.0 14.64757 8.78064 -0.0 -0.00079 -0.0 -In 14.64757 0.0 8.78064 -0.00079 0.0 -0.0 -In -0.0 8.78064 14.64757 -0.0 0.0 -0.00079 -In 14.64757 8.78064 -0.0 -0.00079 0.0 -0.0 -In 8.78064 0.0 14.64757 -0.0 0.0 -0.00079 -In 8.78064 14.64757 -0.0 -0.0 -0.00079 -0.0 -In -0.0 8.78064 2.91371 -0.0 0.0 0.00079 -In -0.0 2.91371 8.78064 -0.0 0.00079 -0.0 -In 8.78064 0.0 2.91371 -0.0 0.0 0.00079 -In 2.91371 0.0 8.78064 0.00079 0.0 -0.0 -In 8.78064 2.91371 -0.0 -0.0 0.00079 -0.0 -In 2.91371 8.78064 -0.0 0.00079 0.0 -0.0 -In 17.56041 14.63628 14.63628 -0.000345 -0.001582 -0.001582 -In 14.63628 17.56041 14.63628 -0.001582 -0.000345 -0.001582 -In 14.63628 14.63628 17.56041 -0.001582 -0.001582 -0.000345 -In 0.00087 14.63628 2.925 0.000345 -0.001582 0.001582 -In 14.63628 0.00087 2.925 -0.001582 0.000345 0.001582 -In 0.00087 2.925 14.63628 0.000345 0.001582 -0.001582 -In 14.63628 2.925 0.00087 -0.001582 0.001582 0.000345 -In 2.925 0.00087 14.63628 0.001582 0.000345 -0.001582 -In 2.925 14.63628 0.00087 0.001582 -0.001582 0.000345 -In 17.56041 2.925 2.925 -0.000345 0.001582 0.001582 -In 2.925 17.56041 2.925 0.001582 -0.000345 0.001582 -In 2.925 2.925 17.56041 0.001582 0.001582 -0.000345 -In -0.0 0.0 11.70979 -0.0 0.0 -0.001882 -In -0.0 11.70979 -0.0 -0.0 -0.001882 -0.0 -In 11.70979 0.0 -0.0 -0.001882 0.0 -0.0 -In -0.0 0.0 5.85148 -0.0 0.0 0.001882 -In -0.0 5.85148 -0.0 -0.0 0.001882 -0.0 -In 5.85148 0.0 -0.0 0.001882 0.0 -0.0 -In -0.0 0.0 -0.0 -0.0 0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 0.0 -0.0 -P 10.16794 10.16794 10.16794 0.000119 0.000119 0.000119 -P 10.16794 7.39334 7.39334 0.000119 -0.000119 -0.000119 -P 7.39334 10.16794 7.39334 -0.000119 0.000119 -0.000119 -P 7.39334 7.39334 10.16794 -0.000119 -0.000119 0.000119 -P 13.22323 10.27591 7.28536 0.001414 0.00123 -0.00123 -P 13.22323 7.28536 10.27591 0.001414 -0.00123 0.00123 -P 10.27591 13.22323 7.28536 0.00123 0.001414 -0.00123 -P 10.27591 7.28536 13.22323 0.00123 -0.00123 0.001414 -P 7.28536 13.22323 10.27591 -0.00123 0.001414 0.00123 -P 7.28536 10.27591 13.22323 -0.00123 0.00123 0.001414 -P 10.27591 10.27591 4.33804 0.00123 0.00123 -0.001414 -P 10.27591 4.33804 10.27591 0.00123 -0.001414 0.00123 -P 4.33804 10.27591 10.27591 -0.001414 0.00123 0.00123 -P 7.28536 7.28536 4.33804 -0.00123 -0.00123 -0.001414 -P 7.28536 4.33804 7.28536 -0.00123 -0.001414 -0.00123 -P 4.33804 7.28536 7.28536 -0.001414 -0.00123 -0.00123 -P 13.1748 13.1748 10.24731 -0.001897 -0.001897 0.001236 -P 13.1748 10.24731 13.1748 -0.001897 0.001236 -0.001897 -P 10.24731 13.1748 13.1748 0.001236 -0.001897 -0.001897 -P 13.1748 7.31397 4.38648 -0.001897 -0.001236 0.001897 -P 13.1748 4.38648 7.31397 -0.001897 0.001897 -0.001236 -P 7.31397 13.1748 4.38648 -0.001236 -0.001897 0.001897 -P 4.38648 13.1748 7.31397 0.001897 -0.001897 -0.001236 -P 7.31397 4.38648 13.1748 -0.001236 0.001897 -0.001897 -P 4.38648 7.31397 13.1748 0.001897 -0.001236 -0.001897 -P 10.24731 4.38648 4.38648 0.001236 0.001897 0.001897 -P 4.38648 10.24731 4.38648 0.001897 0.001236 0.001897 -P 4.38648 4.38648 10.24731 0.001897 0.001897 0.001236 -P 16.10157 10.24588 10.24588 -3.9e-5 0.000766 0.000766 -P 10.24588 16.10157 10.24588 0.000766 -3.9e-5 0.000766 -P 10.24588 10.24588 16.10157 0.000766 0.000766 -3.9e-5 -P 16.10157 7.3154 7.3154 -3.9e-5 -0.000766 -0.000766 -P 13.17667 13.17667 4.38461 0.000347 0.000347 -0.000347 -P 13.17667 4.38461 13.17667 0.000347 -0.000347 0.000347 -P 7.3154 16.10157 7.3154 -0.000766 -3.9e-5 -0.000766 -P 7.3154 7.3154 16.10157 -0.000766 -0.000766 -3.9e-5 -P 4.38461 13.17667 13.17667 -0.000347 0.000347 0.000347 -P 10.24588 7.3154 1.4597 0.000766 -0.000766 3.9e-5 -P 7.3154 10.24588 1.4597 -0.000766 0.000766 3.9e-5 -P 10.24588 1.4597 7.3154 0.000766 3.9e-5 -0.000766 -P 7.3154 1.4597 10.24588 -0.000766 3.9e-5 0.000766 -P 1.4597 10.24588 7.3154 3.9e-5 0.000766 -0.000766 -P 1.4597 7.3154 10.24588 3.9e-5 -0.000766 0.000766 -P 4.38461 4.38461 4.38461 -0.000347 -0.000347 -0.000347 -P 16.10911 13.18335 7.31128 0.001248 0.000712 0.000807 -P 13.18335 16.10911 7.31128 0.000712 0.001248 0.000807 -P 16.10911 7.31128 13.18335 0.001248 0.000807 0.000712 -P 13.18335 7.31128 16.10911 0.000712 0.000807 0.001248 -P 7.31128 16.10911 13.18335 0.000807 0.001248 0.000712 -P 7.31128 13.18335 16.10911 0.000807 0.000712 0.001248 -P 16.10911 10.24999 4.37792 0.001248 -0.000807 -0.000712 -P 16.10911 4.37792 10.24999 0.001248 -0.000712 -0.000807 -P 10.24999 16.10911 4.37792 -0.000807 0.001248 -0.000712 -P 10.24999 4.37792 16.10911 -0.000807 -0.000712 0.001248 -P 4.37792 16.10911 10.24999 -0.000712 0.001248 -0.000807 -P 4.37792 10.24999 16.10911 -0.000712 -0.000807 0.001248 -P 13.18335 10.24999 1.45216 0.000712 -0.000807 -0.001248 -P 10.24999 13.18335 1.45216 -0.000807 0.000712 -0.001248 -P 13.18335 1.45216 10.24999 0.000712 -0.001248 -0.000807 -P 10.24999 1.45216 13.18335 -0.000807 -0.001248 0.000712 -P 1.45216 13.18335 10.24999 -0.001248 0.000712 -0.000807 -P 1.45216 10.24999 13.18335 -0.001248 -0.000807 0.000712 -P 7.31128 4.37792 1.45216 0.000807 -0.000712 -0.001248 -P 7.31128 1.45216 4.37792 0.000807 -0.001248 -0.000712 -P 4.37792 7.31128 1.45216 -0.000712 0.000807 -0.001248 -P 4.37792 1.45216 7.31128 -0.000712 -0.001248 0.000807 -P 1.45216 7.31128 4.37792 -0.001248 0.000807 -0.000712 -P 1.45216 4.37792 7.31128 -0.001248 -0.000712 0.000807 -P 16.09643 13.17364 13.17364 -0.00062 -0.000534 -0.000534 -P 13.17364 16.09643 13.17364 -0.000534 -0.00062 -0.000534 -P 13.17364 13.17364 16.09643 -0.000534 -0.000534 -0.00062 -P 16.09643 4.38763 4.38763 -0.00062 0.000534 0.000534 -P 4.38763 16.09643 4.38763 0.000534 -0.00062 0.000534 -P 4.38763 4.38763 16.09643 0.000534 0.000534 -0.00062 -P 13.17364 4.38763 1.46484 -0.000534 0.000534 0.00062 -P 13.17364 1.46484 4.38763 -0.000534 0.00062 0.000534 -P 4.38763 13.17364 1.46484 0.000534 -0.000534 0.00062 -P 1.46484 13.17364 4.38763 0.00062 -0.000534 0.000534 -P 4.38763 1.46484 13.17364 0.000534 0.00062 -0.000534 -P 1.46484 4.38763 13.17364 0.00062 0.000534 -0.000534 -P 16.10035 16.10035 10.24808 0.000707 0.000707 -0.001234 -P 16.10035 10.24808 16.10035 0.000707 -0.001234 0.000707 -P 10.24808 16.10035 16.10035 -0.001234 0.000707 0.000707 -P 16.10035 7.31319 1.46093 0.000707 0.001234 -0.000707 -P 16.10035 1.46093 7.31319 0.000707 -0.000707 0.001234 -P 7.31319 16.10035 1.46093 0.001234 0.000707 -0.000707 -P 1.46093 16.10035 7.31319 -0.000707 0.000707 0.001234 -P 7.31319 1.46093 16.10035 0.001234 -0.000707 0.000707 -P 1.46093 7.31319 16.10035 -0.000707 0.001234 0.000707 -P 10.24808 1.46093 1.46093 -0.001234 -0.000707 -0.000707 -P 1.46093 10.24808 1.46093 -0.000707 -0.001234 -0.000707 -P 1.46093 1.46093 10.24808 -0.000707 -0.000707 -0.001234 -P 16.10044 16.10044 4.38635 -0.000126 -0.000126 0.000676 -P 16.10044 4.38635 16.10044 -0.000126 0.000676 -0.000126 -P 16.10044 13.17492 1.46084 -0.000126 -0.000676 0.000126 -P 13.17492 16.10044 1.46084 -0.000676 -0.000126 0.000126 -P 4.38635 16.10044 16.10044 0.000676 -0.000126 -0.000126 -P 16.10044 1.46084 13.17492 -0.000126 0.000126 -0.000676 -P 13.17492 1.46084 16.10044 -0.000676 0.000126 -0.000126 -P 1.46084 16.10044 13.17492 0.000126 -0.000126 -0.000676 -P 1.46084 13.17492 16.10044 0.000126 -0.000676 -0.000126 -P 4.38635 1.46084 1.46084 0.000676 0.000126 0.000126 -P 1.46084 4.38635 1.46084 0.000126 0.000676 0.000126 -P 1.46084 1.46084 4.38635 0.000126 0.000126 0.000676 -P 16.09867 16.09867 16.09867 -0.000248 -0.000248 -0.000248 -P 16.09867 1.46261 1.46261 -0.000248 0.000248 0.000248 -P 1.46261 16.09867 1.46261 0.000248 -0.000248 0.000248 -P 1.46261 1.46261 16.09867 0.000248 0.000248 -0.000248 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.20132577 stress="-6.16661 -0.0 -0.0 -0.0 -6.16661 -0.0 -0.0 -0.0 -6.16661" pbc="T T T" -In 11.86385 8.78064 8.78064 0.000253 -0.0 0.0 -In 8.78064 11.86385 8.78064 0.0 0.000253 0.0 -In 8.78064 8.78064 11.86385 0.0 0.0 0.000253 -In 8.78064 8.78064 5.69742 0.0 0.0 -0.000253 -In 8.78064 5.69742 8.78064 0.0 -0.000253 0.0 -In 5.69742 8.78064 8.78064 -0.000253 0.0 0.0 -In 11.69584 11.69584 11.69584 0.000519 0.000519 0.000519 -In 11.71493 11.71493 5.84634 0.001017 0.001017 -0.001017 -In 11.71493 5.84634 11.71493 0.001017 -0.001017 0.001017 -In 5.84634 11.71493 11.71493 -0.001017 0.001017 0.001017 -In 11.69584 5.86544 5.86544 0.000519 -0.000519 -0.000519 -In 5.86544 11.69584 5.86544 -0.000519 0.000519 -0.000519 -In 5.86544 5.86544 11.69584 -0.000519 -0.000519 0.000519 -In 5.84634 5.84634 5.84634 -0.001017 -0.001017 -0.001017 -In 14.6581 11.73327 8.78756 -0.000316 0.000146 -0.000235 -In 14.6581 8.78756 11.73327 -0.000316 -0.000235 0.000146 -In 11.73327 14.6581 8.78756 0.000146 -0.000316 -0.000235 -In 11.73327 8.78756 14.6581 0.000146 -0.000235 -0.000316 -In 8.78756 14.6581 11.73327 -0.000235 -0.000316 0.000146 -In 8.78756 11.73327 14.6581 -0.000235 0.000146 -0.000316 -In 14.6581 8.77372 5.828 -0.000316 0.000235 -0.000146 -In 14.6581 5.828 8.77372 -0.000316 -0.000146 0.000235 -In 8.77372 14.6581 5.828 0.000235 -0.000316 -0.000146 -In 5.828 14.6581 8.77372 -0.000146 -0.000316 0.000235 -In 8.77372 5.828 14.6581 0.000235 -0.000146 -0.000316 -In 5.828 8.77372 14.6581 -0.000146 0.000235 -0.000316 -In 11.73327 8.77372 2.90318 0.000146 0.000235 0.000316 -In 8.77372 11.73327 2.90318 0.000235 0.000146 0.000316 -In 11.73327 2.90318 8.77372 0.000146 0.000316 0.000235 -In 8.77372 2.90318 11.73327 0.000235 0.000316 0.000146 -In 2.90318 11.73327 8.77372 0.000316 0.000146 0.000235 -In 2.90318 8.77372 11.73327 0.000316 0.000235 0.000146 -In 8.78756 5.828 2.90318 -0.000235 -0.000146 0.000316 -In 8.78756 2.90318 5.828 -0.000235 0.000316 -0.000146 -In 5.828 8.78756 2.90318 -0.000146 -0.000235 0.000316 -In 5.828 2.90318 8.78756 -0.000146 0.000316 -0.000235 -In 2.90318 8.78756 5.828 0.000316 -0.000235 -0.000146 -In 2.90318 5.828 8.78756 0.000316 -0.000146 -0.000235 -In 14.63721 14.63721 11.70946 -0.001225 -0.001225 -0.002276 -In 14.63721 11.70946 14.63721 -0.001225 -0.002276 -0.001225 -In 11.70946 14.63721 14.63721 -0.002276 -0.001225 -0.001225 -In -0.0 8.78064 8.78064 0.0 0.0 0.0 -In 14.63918 14.63918 5.84925 -0.000775 -0.000775 0.000716 -In 14.63918 5.84925 14.63918 -0.000775 0.000716 -0.000775 -In 8.78064 0.0 8.78064 0.0 -0.0 0.0 -In 8.78064 8.78064 -0.0 0.0 -0.0 0.0 -In 5.84925 14.63918 14.63918 0.000716 -0.000775 -0.000775 -In 14.63918 11.71203 2.92209 -0.000775 -0.000716 0.000775 -In 11.71203 14.63918 2.92209 -0.000716 -0.000775 0.000775 -In 14.63918 2.92209 11.71203 -0.000775 0.000775 -0.000716 -In 11.71203 2.92209 14.63918 -0.000716 0.000775 -0.000775 -In 2.92209 14.63918 11.71203 0.000775 -0.000775 -0.000716 -In 14.63721 5.85182 2.92407 -0.001225 0.002276 0.001225 -In 2.92209 11.71203 14.63918 0.000775 -0.000716 -0.000775 -In 14.63721 2.92407 5.85182 -0.001225 0.001225 0.002276 -In 5.85182 14.63721 2.92407 0.002276 -0.001225 0.001225 -In 2.92407 14.63721 5.85182 0.001225 -0.001225 0.002276 -In 5.85182 2.92407 14.63721 0.002276 0.001225 -0.001225 -In 2.92407 5.85182 14.63721 0.001225 0.002276 -0.001225 -In 11.70946 2.92407 2.92407 -0.002276 0.001225 0.001225 -In 2.92407 11.70946 2.92407 0.001225 -0.002276 0.001225 -In 2.92407 2.92407 11.70946 0.001225 0.001225 -0.002276 -In 5.84925 2.92209 2.92209 0.000716 0.000775 0.000775 -In 2.92209 5.84925 2.92209 0.000775 0.000716 0.000775 -In 2.92209 2.92209 5.84925 0.000775 0.000775 0.000716 -In 17.559 11.71193 11.71193 3.5e-5 -0.000713 -0.000713 -In 11.71193 17.559 11.71193 -0.000713 3.5e-5 -0.000713 -In 11.71193 11.71193 17.559 -0.000713 -0.000713 3.5e-5 -In 0.00228 11.71193 5.84934 -3.5e-5 -0.000713 0.000713 -In 0.00228 5.84934 11.71193 -3.5e-5 0.000713 -0.000713 -In 11.71193 0.00228 5.84934 -0.000713 -3.5e-5 0.000713 -In 11.71193 5.84934 0.00228 -0.000713 0.000713 -3.5e-5 -In 5.84934 0.00228 11.71193 0.000713 -3.5e-5 -0.000713 -In 17.559 5.84934 5.84934 3.5e-5 0.000713 0.000713 -In 5.84934 11.71193 0.00228 0.000713 -0.000713 -3.5e-5 -In 5.84934 17.559 5.84934 0.000713 3.5e-5 0.000713 -In 5.84934 5.84934 17.559 0.000713 0.000713 3.5e-5 -In -0.0 14.64748 8.78064 0.0 0.000232 0.0 -In 14.64748 0.0 8.78064 0.000232 -0.0 0.0 -In -0.0 8.78064 14.64748 0.0 0.0 0.000232 -In 14.64748 8.78064 -0.0 0.000232 -0.0 0.0 -In 8.78064 0.0 14.64748 0.0 -0.0 0.000232 -In 8.78064 14.64748 -0.0 0.0 0.000232 0.0 -In -0.0 8.78064 2.91379 0.0 -0.0 -0.000232 -In -0.0 2.91379 8.78064 0.0 -0.000232 0.0 -In 8.78064 0.0 2.91379 0.0 0.0 -0.000232 -In 2.91379 0.0 8.78064 -0.000232 0.0 0.0 -In 8.78064 2.91379 -0.0 0.0 -0.000232 0.0 -In 2.91379 8.78064 -0.0 -0.000232 0.0 0.0 -In 17.56032 14.63612 14.63612 -0.000136 -0.001353 -0.001353 -In 14.63612 17.56032 14.63612 -0.001353 -0.000136 -0.001353 -In 14.63612 14.63612 17.56032 -0.001353 -0.001353 -0.000136 -In 0.00095 14.63612 2.92515 0.000136 -0.001353 0.001353 -In 14.63612 0.00095 2.92515 -0.001353 0.000136 0.001353 -In 0.00095 2.92515 14.63612 0.000136 0.001353 -0.001353 -In 14.63612 2.92515 0.00095 -0.001353 0.001353 0.000136 -In 2.92515 0.00095 14.63612 0.001353 0.000136 -0.001353 -In 2.92515 14.63612 0.00095 0.001353 -0.001353 0.000136 -In 17.56032 2.92515 2.92515 -0.000136 0.001353 0.001353 -In 2.92515 17.56032 2.92515 0.001353 -0.000136 0.001353 -In 2.92515 2.92515 17.56032 0.001353 0.001353 -0.000136 -In -0.0 0.0 11.70969 0.0 0.0 -0.00152 -In -0.0 11.70969 -0.0 0.0 -0.00152 0.0 -In 11.70969 0.0 -0.0 -0.00152 -0.0 0.0 -In -0.0 0.0 5.85158 0.0 -0.0 0.00152 -In -0.0 5.85158 -0.0 0.0 0.00152 0.0 -In 5.85158 0.0 -0.0 0.00152 -0.0 0.0 -In -0.0 0.0 -0.0 0.0 0.0 0.0 -P 8.78064 8.78064 8.78064 0.0 0.0 0.0 -P 10.16796 10.16796 10.16796 -0.00034 -0.00034 -0.00034 -P 10.16796 7.39332 7.39332 -0.00034 0.00034 0.00034 -P 7.39332 10.16796 7.39332 0.00034 -0.00034 0.00034 -P 7.39332 7.39332 10.16796 0.00034 0.00034 -0.00034 -P 13.2232 10.27603 7.28524 0.000812 -2.6e-5 2.6e-5 -P 13.2232 7.28524 10.27603 0.000812 2.6e-5 -2.6e-5 -P 10.27603 13.2232 7.28524 -2.6e-5 0.000812 2.6e-5 -P 10.27603 7.28524 13.2232 -2.6e-5 2.6e-5 0.000812 -P 7.28524 13.2232 10.27603 2.6e-5 0.000812 -2.6e-5 -P 7.28524 10.27603 13.2232 2.6e-5 -2.6e-5 0.000812 -P 10.27603 10.27603 4.33808 -2.6e-5 -2.6e-5 -0.000812 -P 10.27603 4.33808 10.27603 -2.6e-5 -0.000812 -2.6e-5 -P 4.33808 10.27603 10.27603 -0.000812 -2.6e-5 -2.6e-5 -P 7.28524 7.28524 4.33808 2.6e-5 2.6e-5 -0.000812 -P 7.28524 4.33808 7.28524 2.6e-5 -0.000812 2.6e-5 -P 4.33808 7.28524 7.28524 -0.000812 2.6e-5 2.6e-5 -P 13.17452 13.17452 10.2473 -0.000759 -0.000759 0.000392 -P 13.17452 10.2473 13.17452 -0.000759 0.000392 -0.000759 -P 10.2473 13.17452 13.17452 0.000392 -0.000759 -0.000759 -P 13.17452 7.31398 4.38676 -0.000759 -0.000392 0.000759 -P 13.17452 4.38676 7.31398 -0.000759 0.000759 -0.000392 -P 7.31398 13.17452 4.38676 -0.000392 -0.000759 0.000759 -P 4.38676 13.17452 7.31398 0.000759 -0.000759 -0.000392 -P 7.31398 4.38676 13.17452 -0.000392 0.000759 -0.000759 -P 4.38676 7.31398 13.17452 0.000759 -0.000392 -0.000759 -P 10.2473 4.38676 4.38676 0.000392 0.000759 0.000759 -P 4.38676 10.2473 4.38676 0.000759 0.000392 0.000759 -P 4.38676 4.38676 10.2473 0.000759 0.000759 0.000392 -P 16.10148 10.2459 10.2459 0.000143 -5.5e-5 -5.5e-5 -P 10.2459 16.10148 10.2459 -5.5e-5 0.000143 -5.5e-5 -P 10.2459 10.2459 16.10148 -5.5e-5 -5.5e-5 0.000143 -P 16.10148 7.31537 7.31537 0.000143 5.5e-5 5.5e-5 -P 13.17663 13.17663 4.38465 0.000579 0.000579 -0.000579 -P 13.17663 4.38465 13.17663 0.000579 -0.000579 0.000579 -P 7.31537 16.10148 7.31537 5.5e-5 0.000143 5.5e-5 -P 7.31537 7.31537 16.10148 5.5e-5 5.5e-5 0.000143 -P 4.38465 13.17663 13.17663 -0.000579 0.000579 0.000579 -P 10.2459 7.31537 1.45979 -5.5e-5 5.5e-5 -0.000143 -P 7.31537 10.2459 1.45979 5.5e-5 -5.5e-5 -0.000143 -P 10.2459 1.45979 7.31537 -5.5e-5 -0.000143 5.5e-5 -P 7.31537 1.45979 10.2459 5.5e-5 -0.000143 -5.5e-5 -P 1.45979 10.2459 7.31537 -0.000143 -5.5e-5 5.5e-5 -P 1.45979 7.31537 10.2459 -0.000143 5.5e-5 -5.5e-5 -P 4.38465 4.38465 4.38465 -0.000579 -0.000579 -0.000579 -P 16.10916 13.18335 7.31138 0.000279 -0.000239 0.000396 -P 13.18335 16.10916 7.31138 -0.000239 0.000279 0.000396 -P 16.10916 7.31138 13.18335 0.000279 0.000396 -0.000239 -P 13.18335 7.31138 16.10916 -0.000239 0.000396 0.000279 -P 7.31138 16.10916 13.18335 0.000396 0.000279 -0.000239 -P 7.31138 13.18335 16.10916 0.000396 -0.000239 0.000279 -P 16.10916 10.2499 4.37792 0.000279 -0.000396 0.000239 -P 16.10916 4.37792 10.2499 0.000279 0.000239 -0.000396 -P 10.2499 16.10916 4.37792 -0.000396 0.000279 0.000239 -P 10.2499 4.37792 16.10916 -0.000396 0.000239 0.000279 -P 4.37792 16.10916 10.2499 0.000239 0.000279 -0.000396 -P 4.37792 10.2499 16.10916 0.000239 -0.000396 0.000279 -P 13.18335 10.2499 1.45211 -0.000239 -0.000396 -0.000279 -P 10.2499 13.18335 1.45211 -0.000396 -0.000239 -0.000279 -P 13.18335 1.45211 10.2499 -0.000239 -0.000279 -0.000396 -P 10.2499 1.45211 13.18335 -0.000396 -0.000279 -0.000239 -P 1.45211 13.18335 10.2499 -0.000279 -0.000239 -0.000396 -P 1.45211 10.2499 13.18335 -0.000279 -0.000396 -0.000239 -P 7.31138 4.37792 1.45211 0.000396 0.000239 -0.000279 -P 7.31138 1.45211 4.37792 0.000396 -0.000279 0.000239 -P 4.37792 7.31138 1.45211 0.000239 0.000396 -0.000279 -P 4.37792 1.45211 7.31138 0.000239 -0.000279 0.000396 -P 1.45211 7.31138 4.37792 -0.000279 0.000396 0.000239 -P 1.45211 4.37792 7.31138 -0.000279 0.000239 0.000396 -P 16.09632 13.17355 13.17355 -0.00075 -0.000901 -0.000901 -P 13.17355 16.09632 13.17355 -0.000901 -0.00075 -0.000901 -P 13.17355 13.17355 16.09632 -0.000901 -0.000901 -0.00075 -P 16.09632 4.38772 4.38772 -0.00075 0.000901 0.000901 -P 4.38772 16.09632 4.38772 0.000901 -0.00075 0.000901 -P 4.38772 4.38772 16.09632 0.000901 0.000901 -0.00075 -P 13.17355 4.38772 1.46496 -0.000901 0.000901 0.00075 -P 13.17355 1.46496 4.38772 -0.000901 0.00075 0.000901 -P 4.38772 13.17355 1.46496 0.000901 -0.000901 0.00075 -P 1.46496 13.17355 4.38772 0.00075 -0.000901 0.000901 -P 4.38772 1.46496 13.17355 0.000901 0.00075 -0.000901 -P 1.46496 4.38772 13.17355 0.00075 0.000901 -0.000901 -P 16.10038 16.10038 10.248 -0.000397 -0.000397 -0.000775 -P 16.10038 10.248 16.10038 -0.000397 -0.000775 -0.000397 -P 10.248 16.10038 16.10038 -0.000775 -0.000397 -0.000397 -P 16.10038 7.31327 1.46089 -0.000397 0.000775 0.000397 -P 16.10038 1.46089 7.31327 -0.000397 0.000397 0.000775 -P 7.31327 16.10038 1.46089 0.000775 -0.000397 0.000397 -P 1.46089 16.10038 7.31327 0.000397 -0.000397 0.000775 -P 7.31327 1.46089 16.10038 0.000775 0.000397 -0.000397 -P 1.46089 7.31327 16.10038 0.000397 0.000775 -0.000397 -P 10.248 1.46089 1.46089 -0.000775 0.000397 0.000397 -P 1.46089 10.248 1.46089 0.000397 -0.000775 0.000397 -P 1.46089 1.46089 10.248 0.000397 0.000397 -0.000775 -P 16.10041 16.10041 4.38642 -0.000408 -0.000408 0.000727 -P 16.10041 4.38642 16.10041 -0.000408 0.000727 -0.000408 -P 16.10041 13.17485 1.46086 -0.000408 -0.000727 0.000408 -P 13.17485 16.10041 1.46086 -0.000727 -0.000408 0.000408 -P 4.38642 16.10041 16.10041 0.000727 -0.000408 -0.000408 -P 16.10041 1.46086 13.17485 -0.000408 0.000408 -0.000727 -P 13.17485 1.46086 16.10041 -0.000727 0.000408 -0.000408 -P 1.46086 16.10041 13.17485 0.000408 -0.000408 -0.000727 -P 1.46086 13.17485 16.10041 0.000408 -0.000727 -0.000408 -P 4.38642 1.46086 1.46086 0.000727 0.000408 0.000408 -P 1.46086 4.38642 1.46086 0.000408 0.000727 0.000408 -P 1.46086 1.46086 4.38642 0.000408 0.000408 0.000727 -P 16.09865 16.09865 16.09865 -0.000716 -0.000716 -0.000716 -P 16.09865 1.46262 1.46262 -0.000716 0.000716 0.000716 -P 1.46262 16.09865 1.46262 0.000716 -0.000716 0.000716 -P 1.46262 1.46262 16.09865 0.000716 0.000716 -0.000716 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1047.2013196 stress="-6.16955 0.0 0.0 0.0 -6.16955 0.0 0.0 0.0 -6.16955" pbc="T T T" -In 11.8638 8.78064 8.78064 0.001483 -0.0 -0.0 -In 8.78064 11.8638 8.78064 -0.0 0.001483 -0.0 -In 8.78064 8.78064 11.8638 -0.0 -0.0 0.001483 -In 8.78064 8.78064 5.69747 -0.0 -0.0 -0.001483 -In 8.78064 5.69747 8.78064 -0.0 -0.001483 -0.0 -In 5.69747 8.78064 8.78064 -0.001483 -0.0 -0.0 -In 11.69556 11.69556 11.69556 0.0009 0.0009 0.0009 -In 11.71499 11.71499 5.84628 0.001128 0.001128 -0.001128 -In 11.71499 5.84628 11.71499 0.001128 -0.001128 0.001128 -In 5.84628 11.71499 11.71499 -0.001128 0.001128 0.001128 -In 11.69556 5.86571 5.86571 0.0009 -0.0009 -0.0009 -In 5.86571 11.69556 5.86571 -0.0009 0.0009 -0.0009 -In 5.86571 5.86571 11.69556 -0.0009 -0.0009 0.0009 -In 5.84628 5.84628 5.84628 -0.001128 -0.001128 -0.001128 -In 14.65788 11.73309 8.7875 0.00172 0.002168 9.9e-5 -In 14.65788 8.7875 11.73309 0.00172 9.9e-5 0.002168 -In 11.73309 14.65788 8.7875 0.002168 0.00172 9.9e-5 -In 11.73309 8.7875 14.65788 0.002168 9.9e-5 0.00172 -In 8.7875 14.65788 11.73309 9.9e-5 0.00172 0.002168 -In 8.7875 11.73309 14.65788 9.9e-5 0.002168 0.00172 -In 14.65788 8.77378 5.82818 0.00172 -9.9e-5 -0.002168 -In 14.65788 5.82818 8.77378 0.00172 -0.002168 -9.9e-5 -In 8.77378 14.65788 5.82818 -9.9e-5 0.00172 -0.002168 -In 5.82818 14.65788 8.77378 -0.002168 0.00172 -9.9e-5 -In 8.77378 5.82818 14.65788 -9.9e-5 -0.002168 0.00172 -In 5.82818 8.77378 14.65788 -0.002168 -9.9e-5 0.00172 -In 11.73309 8.77378 2.90339 0.002168 -9.9e-5 -0.00172 -In 8.77378 11.73309 2.90339 -9.9e-5 0.002168 -0.00172 -In 11.73309 2.90339 8.77378 0.002168 -0.00172 -9.9e-5 -In 8.77378 2.90339 11.73309 -9.9e-5 -0.00172 0.002168 -In 2.90339 11.73309 8.77378 -0.00172 0.002168 -9.9e-5 -In 2.90339 8.77378 11.73309 -0.00172 -9.9e-5 0.002168 -In 8.7875 5.82818 2.90339 9.9e-5 -0.002168 -0.00172 -In 8.7875 2.90339 5.82818 9.9e-5 -0.00172 -0.002168 -In 5.82818 8.7875 2.90339 -0.002168 9.9e-5 -0.00172 -In 5.82818 2.90339 8.7875 -0.002168 -0.00172 9.9e-5 -In 2.90339 8.7875 5.82818 -0.00172 9.9e-5 -0.002168 -In 2.90339 5.82818 8.7875 -0.00172 -0.002168 9.9e-5 -In 14.63692 14.63692 11.70913 0.000521 0.000521 -0.001787 -In 14.63692 11.70913 14.63692 0.000521 -0.001787 0.000521 -In 11.70913 14.63692 14.63692 -0.001787 0.000521 0.000521 -In -0.0 8.78064 8.78064 -0.0 -0.0 -0.0 -In 14.63903 14.63903 5.84944 0.000955 0.000955 -0.000353 -In 14.63903 5.84944 14.63903 0.000955 -0.000353 0.000955 -In 8.78064 0.0 8.78064 -0.0 -0.0 -0.0 -In 8.78064 8.78064 -0.0 -0.0 -0.0 -0.0 -In 5.84944 14.63903 14.63903 -0.000353 0.000955 0.000955 -In 14.63903 11.71183 2.92225 0.000955 0.000353 -0.000955 -In 11.71183 14.63903 2.92225 0.000353 0.000955 -0.000955 -In 14.63903 2.92225 11.71183 0.000955 -0.000955 0.000353 -In 11.71183 2.92225 14.63903 0.000353 -0.000955 0.000955 -In 2.92225 14.63903 11.71183 -0.000955 0.000955 0.000353 -In 14.63692 5.85214 2.92436 0.000521 0.001787 -0.000521 -In 2.92225 11.71183 14.63903 -0.000955 0.000353 0.000955 -In 14.63692 2.92436 5.85214 0.000521 -0.000521 0.001787 -In 5.85214 14.63692 2.92436 0.001787 0.000521 -0.000521 -In 2.92436 14.63692 5.85214 -0.000521 0.000521 0.001787 -In 5.85214 2.92436 14.63692 0.001787 -0.000521 0.000521 -In 2.92436 5.85214 14.63692 -0.000521 0.001787 0.000521 -In 11.70913 2.92436 2.92436 -0.001787 -0.000521 -0.000521 -In 2.92436 11.70913 2.92436 -0.000521 -0.001787 -0.000521 -In 2.92436 2.92436 11.70913 -0.000521 -0.000521 -0.001787 -In 5.84944 2.92225 2.92225 -0.000353 -0.000955 -0.000955 -In 2.92225 5.84944 2.92225 -0.000955 -0.000353 -0.000955 -In 2.92225 2.92225 5.84944 -0.000955 -0.000955 -0.000353 -In 17.55898 11.7118 11.7118 0.000393 0.000568 0.000568 -In 11.7118 17.55898 11.7118 0.000568 0.000393 0.000568 -In 11.7118 11.7118 17.55898 0.000568 0.000568 0.000393 -In 0.0023 11.7118 5.84948 -0.000393 0.000568 -0.000568 -In 0.0023 5.84948 11.7118 -0.000393 -0.000568 0.000568 -In 11.7118 0.0023 5.84948 0.000568 -0.000393 -0.000568 -In 11.7118 5.84948 0.0023 0.000568 -0.000568 -0.000393 -In 5.84948 0.0023 11.7118 -0.000568 -0.000393 0.000568 -In 17.55898 5.84948 5.84948 0.000393 -0.000568 -0.000568 -In 5.84948 11.7118 0.0023 -0.000568 0.000568 -0.000393 -In 5.84948 17.55898 5.84948 -0.000568 0.000393 -0.000568 -In 5.84948 5.84948 17.55898 -0.000568 -0.000568 0.000393 -In -0.0 14.64734 8.78064 -0.0 0.002277 -0.0 -In 14.64734 0.0 8.78064 0.002277 -0.0 -0.0 -In -0.0 8.78064 14.64734 -0.0 -0.0 0.002277 -In 14.64734 8.78064 -0.0 0.002277 -0.0 -0.0 -In 8.78064 0.0 14.64734 -0.0 -0.0 0.002277 -In 8.78064 14.64734 -0.0 -0.0 0.002277 -0.0 -In -0.0 8.78064 2.91394 -0.0 -0.0 -0.002277 -In -0.0 2.91394 8.78064 -0.0 -0.002277 -0.0 -In 8.78064 0.0 2.91394 -0.0 -0.0 -0.002277 -In 2.91394 0.0 8.78064 -0.002277 -0.0 -0.0 -In 8.78064 2.91394 -0.0 -0.0 -0.002277 -0.0 -In 2.91394 8.78064 -0.0 -0.002277 -0.0 -0.0 -In 17.56018 14.63587 14.63587 0.001016 0.000886 0.000886 -In 14.63587 17.56018 14.63587 0.000886 0.001016 0.000886 -In 14.63587 14.63587 17.56018 0.000886 0.000886 0.001016 -In 0.00109 14.63587 2.92541 -0.001016 0.000886 -0.000886 -In 14.63587 0.00109 2.92541 0.000886 -0.001016 -0.000886 -In 0.00109 2.92541 14.63587 -0.001016 -0.000886 0.000886 -In 14.63587 2.92541 0.00109 0.000886 -0.000886 -0.001016 -In 2.92541 0.00109 14.63587 -0.000886 -0.001016 0.000886 -In 2.92541 14.63587 0.00109 -0.000886 0.000886 -0.001016 -In 17.56018 2.92541 2.92541 0.001016 -0.000886 -0.000886 -In 2.92541 17.56018 2.92541 -0.000886 0.001016 -0.000886 -In 2.92541 2.92541 17.56018 -0.000886 -0.000886 0.001016 -In -0.0 0.0 11.70953 -0.0 -0.0 0.000154 -In -0.0 11.70953 -0.0 -0.0 0.000154 -0.0 -In 11.70953 0.0 -0.0 0.000154 -0.0 -0.0 -In -0.0 0.0 5.85175 -0.0 -0.0 -0.000154 -In -0.0 5.85175 -0.0 -0.0 -0.000154 -0.0 -In 5.85175 0.0 -0.0 -0.000154 -0.0 -0.0 -In -0.0 0.0 -0.0 -0.0 -0.0 -0.0 -P 8.78064 8.78064 8.78064 -0.0 -0.0 -0.0 -P 10.16798 10.16798 10.16798 -0.001138 -0.001138 -0.001138 -P 10.16798 7.39329 7.39329 -0.001138 0.001138 0.001138 -P 7.39329 10.16798 7.39329 0.001138 -0.001138 0.001138 -P 7.39329 7.39329 10.16798 0.001138 0.001138 -0.001138 -P 13.22314 10.27623 7.28504 -0.000255 -0.002131 0.002131 -P 13.22314 7.28504 10.27623 -0.000255 0.002131 -0.002131 -P 10.27623 13.22314 7.28504 -0.002131 -0.000255 0.002131 -P 10.27623 7.28504 13.22314 -0.002131 0.002131 -0.000255 -P 7.28504 13.22314 10.27623 0.002131 -0.000255 -0.002131 -P 7.28504 10.27623 13.22314 0.002131 -0.002131 -0.000255 -P 10.27623 10.27623 4.33814 -0.002131 -0.002131 0.000255 -P 10.27623 4.33814 10.27623 -0.002131 0.000255 -0.002131 -P 4.33814 10.27623 10.27623 0.000255 -0.002131 -0.002131 -P 7.28504 7.28504 4.33814 0.002131 0.002131 0.000255 -P 7.28504 4.33814 7.28504 0.002131 0.000255 0.002131 -P 4.33814 7.28504 7.28504 0.000255 0.002131 0.002131 -P 13.17405 13.17405 10.24728 0.001108 0.001108 -0.001034 -P 13.17405 10.24728 13.17405 0.001108 -0.001034 0.001108 -P 10.24728 13.17405 13.17405 -0.001034 0.001108 0.001108 -P 13.17405 7.31399 4.38723 0.001108 0.001034 -0.001108 -P 13.17405 4.38723 7.31399 0.001108 -0.001108 0.001034 -P 7.31399 13.17405 4.38723 0.001034 0.001108 -0.001108 -P 4.38723 13.17405 7.31399 -0.001108 0.001108 0.001034 -P 7.31399 4.38723 13.17405 0.001034 -0.001108 0.001108 -P 4.38723 7.31399 13.17405 -0.001108 0.001034 0.001108 -P 10.24728 4.38723 4.38723 -0.001034 -0.001108 -0.001108 -P 4.38723 10.24728 4.38723 -0.001108 -0.001034 -0.001108 -P 4.38723 4.38723 10.24728 -0.001108 -0.001108 -0.001034 -P 16.10134 10.24595 10.24595 0.000403 -0.001426 -0.001426 -P 10.24595 16.10134 10.24595 -0.001426 0.000403 -0.001426 -P 10.24595 10.24595 16.10134 -0.001426 -0.001426 0.000403 -P 16.10134 7.31533 7.31533 0.000403 0.001426 0.001426 -P 13.17656 13.17656 4.38471 0.001004 0.001004 -0.001004 -P 13.17656 4.38471 13.17656 0.001004 -0.001004 0.001004 -P 7.31533 16.10134 7.31533 0.001426 0.000403 0.001426 -P 7.31533 7.31533 16.10134 0.001426 0.001426 0.000403 -P 4.38471 13.17656 13.17656 -0.001004 0.001004 0.001004 -P 10.24595 7.31533 1.45993 -0.001426 0.001426 -0.000403 -P 7.31533 10.24595 1.45993 0.001426 -0.001426 -0.000403 -P 10.24595 1.45993 7.31533 -0.001426 -0.000403 0.001426 -P 7.31533 1.45993 10.24595 0.001426 -0.000403 -0.001426 -P 1.45993 10.24595 7.31533 -0.000403 -0.001426 0.001426 -P 1.45993 7.31533 10.24595 -0.000403 0.001426 -0.001426 -P 4.38471 4.38471 4.38471 -0.001004 -0.001004 -0.001004 -P 16.10924 13.18335 7.31154 -0.001363 -0.001901 -0.000261 -P 13.18335 16.10924 7.31154 -0.001901 -0.001363 -0.000261 -P 16.10924 7.31154 13.18335 -0.001363 -0.000261 -0.001901 -P 13.18335 7.31154 16.10924 -0.001901 -0.000261 -0.001363 -P 7.31154 16.10924 13.18335 -0.000261 -0.001363 -0.001901 -P 7.31154 13.18335 16.10924 -0.000261 -0.001901 -0.001363 -P 16.10924 10.24974 4.37792 -0.001363 0.000261 0.001901 -P 16.10924 4.37792 10.24974 -0.001363 0.001901 0.000261 -P 10.24974 16.10924 4.37792 0.000261 -0.001363 0.001901 -P 10.24974 4.37792 16.10924 0.000261 0.001901 -0.001363 -P 4.37792 16.10924 10.24974 0.001901 -0.001363 0.000261 -P 4.37792 10.24974 16.10924 0.001901 0.000261 -0.001363 -P 13.18335 10.24974 1.45203 -0.001901 0.000261 0.001363 -P 10.24974 13.18335 1.45203 0.000261 -0.001901 0.001363 -P 13.18335 1.45203 10.24974 -0.001901 0.001363 0.000261 -P 10.24974 1.45203 13.18335 0.000261 0.001363 -0.001901 -P 1.45203 13.18335 10.24974 0.001363 -0.001901 0.000261 -P 1.45203 10.24974 13.18335 0.001363 0.000261 -0.001901 -P 7.31154 4.37792 1.45203 -0.000261 0.001901 0.001363 -P 7.31154 1.45203 4.37792 -0.000261 0.001363 0.001901 -P 4.37792 7.31154 1.45203 0.001901 -0.000261 0.001363 -P 4.37792 1.45203 7.31154 0.001901 0.001363 -0.000261 -P 1.45203 7.31154 4.37792 0.001363 -0.000261 0.001901 -P 1.45203 4.37792 7.31154 0.001363 0.001901 -0.000261 -P 16.09613 13.1734 13.1734 -0.001032 -0.001601 -0.001601 -P 13.1734 16.09613 13.1734 -0.001601 -0.001032 -0.001601 -P 13.1734 13.1734 16.09613 -0.001601 -0.001601 -0.001032 -P 16.09613 4.38788 4.38788 -0.001032 0.001601 0.001601 -P 4.38788 16.09613 4.38788 0.001601 -0.001032 0.001601 -P 4.38788 4.38788 16.09613 0.001601 0.001601 -0.001032 -P 13.1734 4.38788 1.46515 -0.001601 0.001601 0.001032 -P 13.1734 1.46515 4.38788 -0.001601 0.001032 0.001601 -P 4.38788 13.1734 1.46515 0.001601 -0.001601 0.001032 -P 1.46515 13.1734 4.38788 0.001032 -0.001601 0.001601 -P 4.38788 1.46515 13.1734 0.001601 0.001032 -0.001601 -P 1.46515 4.38788 13.1734 0.001032 0.001601 -0.001601 -P 16.10044 16.10044 10.24786 -0.002252 -0.002252 -5.0e-5 -P 16.10044 10.24786 16.10044 -0.002252 -5.0e-5 -0.002252 -P 10.24786 16.10044 16.10044 -5.0e-5 -0.002252 -0.002252 -P 16.10044 7.31341 1.46083 -0.002252 5.0e-5 0.002252 -P 16.10044 1.46083 7.31341 -0.002252 0.002252 5.0e-5 -P 7.31341 16.10044 1.46083 5.0e-5 -0.002252 0.002252 -P 1.46083 16.10044 7.31341 0.002252 -0.002252 5.0e-5 -P 7.31341 1.46083 16.10044 5.0e-5 0.002252 -0.002252 -P 1.46083 7.31341 16.10044 0.002252 5.0e-5 -0.002252 -P 10.24786 1.46083 1.46083 -5.0e-5 0.002252 0.002252 -P 1.46083 10.24786 1.46083 0.002252 -5.0e-5 0.002252 -P 1.46083 1.46083 10.24786 0.002252 0.002252 -5.0e-5 -P 16.10037 16.10037 4.38654 -0.000868 -0.000868 0.000843 -P 16.10037 4.38654 16.10037 -0.000868 0.000843 -0.000868 -P 16.10037 13.17473 1.4609 -0.000868 -0.000843 0.000868 -P 13.17473 16.10037 1.4609 -0.000843 -0.000868 0.000868 -P 4.38654 16.10037 16.10037 0.000843 -0.000868 -0.000868 -P 16.10037 1.4609 13.17473 -0.000868 0.000868 -0.000843 -P 13.17473 1.4609 16.10037 -0.000843 0.000868 -0.000868 -P 1.4609 16.10037 13.17473 0.000868 -0.000868 -0.000843 -P 1.4609 13.17473 16.10037 0.000868 -0.000843 -0.000868 -P 4.38654 1.4609 1.4609 0.000843 0.000868 0.000868 -P 1.4609 4.38654 1.4609 0.000868 0.000843 0.000868 -P 1.4609 1.4609 4.38654 0.000868 0.000868 0.000843 -P 16.09863 16.09863 16.09863 -0.001503 -0.001503 -0.001503 -P 16.09863 1.46265 1.46265 -0.001503 0.001503 0.001503 -P 1.46265 16.09863 1.46265 0.001503 -0.001503 0.001503 -P 1.46265 1.46265 16.09863 0.001503 0.001503 -0.001503 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35080251 stress="-6.89579 0.41452 0.04077 0.41452 -6.89579 -0.04076 0.04077 -0.04076 -4.90522" pbc="T T T" -In 8.82395 8.73732 7.9769 -0.045033 0.045033 -0.169565 -In 11.67819 11.6725 8.78279 0.010333 0.021415 -0.038624 -In 11.82661 8.81762 11.86601 -0.019191 -0.051431 -0.00348 -In 8.76301 11.75831 11.80551 -0.031291 0.045024 0.02703 -In 11.83191 8.8176 5.66841 -0.00451 0.023685 -0.000865 -In 11.55472 6.00655 8.86066 0.039743 -0.039743 -0.038697 -In 8.80096 11.78853 5.74672 0.010977 -0.013073 0.002799 -In 8.74365 5.73467 11.86601 0.051431 0.019191 -0.00348 -In 5.85893 11.70235 8.82927 -0.009335 0.009335 -0.018951 -In 5.80297 8.79827 11.80551 -0.045024 0.031291 0.02703 -In 8.74367 5.72936 5.66841 -0.023685 0.00451 -0.000865 -In 5.77275 8.76032 5.74672 0.013073 -0.010977 0.002799 -In 5.88878 5.88309 8.78279 -0.021415 -0.010333 -0.038624 -In 14.63222 8.7837 8.7797 0.006132 0.007961 -0.003752 -In 8.77976 14.63373 8.7814 -0.000269 0.001558 0.001225 -In 8.79348 8.76779 14.66071 -0.005752 0.005752 0.010557 -In 8.78044 8.78084 2.89154 -0.001297 0.001297 0.004315 -In 8.77757 2.92906 8.7797 -0.007961 -0.006132 -0.003752 -In 2.92755 8.78151 8.7814 -0.001558 0.000269 0.001225 -In 14.6443 11.72668 11.71016 0.008087 -0.003285 -0.001396 -In 11.70976 14.63369 11.70712 -0.005206 0.009704 0.000115 -In 11.71442 11.73558 14.67338 -0.004078 0.001032 0.00784 -In 14.63045 11.71465 5.8598 0.002437 0.000825 -0.007462 -In 11.71 14.63747 5.86207 0.001189 0.000444 -0.005685 -In 14.62279 5.8573 11.70318 0.001598 -0.001369 0.011236 -In 11.71185 5.84942 14.67429 0.009725 -0.009725 0.00644 -In 5.84375 14.63937 11.71153 0.003403 -0.003376 0.002926 -In 5.84365 11.71762 14.65955 -0.009028 0.009028 -0.000165 -In 14.60667 5.84054 5.88835 0.001636 -0.002407 -0.001119 -In 11.72412 11.73962 2.88988 0.001102 -0.003531 0.005224 -In 11.70397 2.93848 11.70318 0.001369 -0.001598 0.011236 -In 5.84812 14.64084 5.86548 -0.000381 -0.003035 -0.000288 -In 5.82569 5.84685 14.67338 -0.001032 0.004078 0.00784 -In 2.9219 11.71753 11.71153 0.003376 -0.003403 0.002926 -In 11.71926 5.84201 2.89519 -0.003628 0.003628 -0.000233 -In 11.72073 2.9546 5.88835 0.002407 -0.001636 -0.001119 -In 5.84288 11.7184 2.90402 0.002445 -0.002445 0.001446 -In 2.92043 11.71315 5.86548 0.003035 0.000381 -0.000288 -In 5.83459 2.91697 11.71016 0.003285 -0.008087 -0.001396 -In 2.92758 5.85151 11.70712 -0.009704 0.005206 0.000115 -In 5.82166 5.83716 2.88988 0.003531 -0.001102 0.005224 -In 5.84663 2.93082 5.8598 -0.000825 -0.002437 -0.007462 -In 2.9238 5.85127 5.86207 -0.000444 -0.001189 -0.005685 -In 14.62633 14.6343 8.79249 0.008502 0.006051 -0.019415 -In 14.68881 8.77506 14.68988 0.004236 -0.017316 0.004849 -In 8.77614 14.66156 14.65739 -0.014804 0.003431 0.002412 -In 14.69436 8.79121 2.87667 0.000136 0.014998 -0.00187 -In 14.59415 2.96712 8.76814 0.000483 -0.000483 -0.003933 -In 8.78588 14.66872 2.90562 0.008616 -0.002685 0.000848 -In 8.78621 2.87247 14.68988 0.017316 -0.004236 0.004849 -In 2.92668 14.6346 8.77959 0.001673 -0.001673 -0.003713 -In 2.89971 8.78513 14.65739 -0.003431 0.014804 0.002412 -In 8.77006 2.86692 2.87667 -0.014998 -0.000136 -0.00187 -In 2.89255 8.7754 2.90562 0.002685 -0.008616 0.000848 -In 2.92698 2.93495 8.79249 -0.006051 -0.008502 -0.019415 -In 17.55784 11.71184 8.78532 0.002762 -0.001005 -0.003279 -In 17.55754 8.78434 11.70818 0.00163 -0.000469 -0.001297 -In 11.70157 0.00597 8.78674 0.001247 -0.002738 -0.001271 -In 8.77694 0.00374 11.70818 0.000469 -0.00163 -0.001297 -In 11.7237 8.78616 0.00101 -0.005293 -0.001822 0.003323 -In 8.77886 11.72253 17.55936 -0.000488 -0.00337 0.002544 -In 17.55623 8.78183 5.85775 0.002782 0.003148 0.001932 -In 17.55531 5.85971 8.78674 0.002738 -0.001247 -0.001271 -In 8.77944 0.00505 5.85775 -0.003148 -0.002782 0.001932 -In 5.84944 0.00343 8.78532 0.001005 -0.002762 -0.003279 -In 8.77511 5.83758 0.00101 0.001822 0.005293 0.003323 -In 5.83875 8.78242 17.55936 0.00337 0.000488 0.002544 -In 14.63913 14.64799 14.63188 0.00071 -0.000239 0.003712 -In 14.63907 14.64635 2.9376 -0.001209 -0.002428 -0.00154 -In 14.63299 2.92828 14.62628 -0.000281 0.000281 0.002954 -In 2.92083 14.64045 14.63613 0.001739 -0.001739 0.000377 -In 14.63729 2.92398 2.94482 0.001517 -0.001517 -0.003752 -In 2.91941 14.64186 2.93731 -0.001185 0.001185 -0.002808 -In 2.91329 2.92215 14.63188 0.000239 -0.00071 0.003712 -In 2.91492 2.9222 2.9376 0.002428 0.001209 -0.00154 -In 0.00102 14.64802 11.70519 0.005683 -0.003762 -0.000382 -In 0.0024 11.72006 14.62945 0.002517 -0.003669 0.002156 -In 14.63238 0.00962 11.70078 -0.001941 0.000658 0.003149 -In 14.65056 11.72585 0.0023 -0.003159 -0.002437 0.004539 -In 11.71365 0.00266 14.62354 -0.002449 0.002224 0.00406 -In 11.71917 14.66369 0.00572 -0.000912 -0.001828 0.002989 -In 17.55581 14.64233 5.86623 0.001166 0.001284 -0.004055 -In 14.63292 0.00716 5.86851 0.002319 -0.003302 -0.001608 -In 17.55861 5.84762 14.62354 -0.002224 0.002449 0.00406 -In 14.65342 5.84067 0.00426 -0.000642 0.000527 -0.001223 -In 0.00145 11.7205 2.94191 -0.001926 0.000359 -0.004504 -In 5.84122 17.55887 14.62945 0.003669 -0.002517 0.002156 -In 5.8417 14.64634 0.00405 2.7e-5 -0.000676 -0.002508 -In 11.71444 0.0099 2.95253 0.001595 -0.002989 -0.003671 -In 17.55166 2.9289 11.70078 -0.000658 0.001941 0.003149 -In 11.7206 2.90786 0.00426 -0.000527 0.000642 -0.001223 -In 17.55138 5.84683 2.95253 0.002989 -0.001595 -0.003671 -In 2.91325 17.56026 11.70519 0.003762 -0.005683 -0.000382 -In 17.55411 2.92835 5.86851 0.003302 -0.002319 -0.001608 -In 2.91494 11.71958 0.00405 0.000676 -2.7e-5 -0.002508 -In 5.84077 17.55982 2.94191 -0.000359 0.001926 -0.004504 -In 2.91894 0.00547 5.86623 -0.001284 -0.001166 -0.004055 -In 5.83542 2.91072 0.0023 0.002437 0.003159 0.004539 -In 2.89758 5.84211 0.00572 0.001828 0.000912 0.002989 -In 17.54823 0.01304 8.78529 0.000649 -0.000649 -0.014885 -In 0.02061 8.7837 0.00294 0.000856 -0.000768 0.0007 -In 8.77757 17.54066 0.00294 0.000768 -0.000856 0.0007 -In 17.55616 0.00512 14.63512 0.001003 -0.001003 0.002347 -In 17.56003 14.64265 0.00481 0.000193 -0.00061 0.000355 -In 14.63676 0.00556 0.00541 -0.001165 -0.001135 0.000822 -In 17.55779 0.00348 2.93675 0.000832 -0.000832 -0.002304 -In 17.55572 2.92452 0.00541 0.001135 0.001165 0.000822 -In 2.91863 0.00125 0.00481 0.00061 -0.000193 0.000355 -P 9.31979 8.24148 10.27034 0.034963 -0.034963 0.109684 -P 10.2943 10.30181 10.46014 -0.045411 -0.067894 0.018706 -P 10.39262 7.16865 6.90898 -0.009154 0.009154 0.061665 -P 7.20401 10.35727 7.11443 0.031691 -0.031691 0.040008 -P 7.25946 7.26697 10.46014 0.067894 0.045411 0.018706 -P 13.1588 10.23052 7.29917 -0.005956 -0.001787 0.005971 -P 13.16239 7.36335 10.27353 -0.016891 0.005906 0.003948 -P 10.23571 13.16415 7.31138 -2.1e-5 -0.005599 0.005887 -P 10.25702 7.30425 13.21307 -0.008356 0.008356 -0.022073 -P 7.32884 13.17219 10.26477 0.004831 -0.004854 0.004655 -P 7.31358 10.2477 13.22303 0.010374 -0.010374 -0.015066 -P 10.25075 10.26758 4.33014 0.000325 -0.000272 0.003823 -P 10.19792 4.39889 10.27353 -0.005906 0.016891 0.003948 -P 4.38908 10.23243 10.26477 0.004854 -0.004831 0.004655 -P 7.2937 7.31053 4.33014 0.000272 -0.000325 0.003823 -P 7.33075 4.40248 7.29917 0.001787 0.005956 0.005971 -P 4.39712 7.32556 7.31138 0.005599 2.1e-5 0.005887 -P 13.15669 13.15762 10.23735 -0.022476 -0.027278 0.014613 -P 13.26318 10.29949 13.27992 -0.013695 0.011307 -0.01486 -P 10.25661 13.21239 13.21962 0.010987 -0.009524 -0.00666 -P 13.25862 7.28906 4.29644 -0.008773 -0.008581 0.009437 -P 13.08654 4.47474 7.39161 0.007303 -0.007303 -0.009317 -P 7.2944 13.22052 4.34013 -0.005909 -0.001861 0.004785 -P 4.4037 13.15757 7.33273 -0.004011 0.004011 -0.000652 -P 7.26178 4.2981 13.27992 -0.011307 0.013695 -0.01486 -P 4.34888 7.30466 13.21962 0.009524 -0.010987 -0.00666 -P 10.27222 4.30265 4.29644 0.008581 0.008773 0.009437 -P 4.34076 10.26688 4.34013 0.001861 0.005909 0.004785 -P 4.40365 4.40459 10.23735 0.027278 0.022476 0.014613 -P 16.09263 10.24983 10.24516 -0.003933 -0.002603 0.001516 -P 10.24062 16.09639 10.24658 0.001997 0.000106 0.001187 -P 10.24943 10.25236 16.11261 0.000202 -0.001662 -0.006723 -P 16.09163 7.31902 7.31925 -0.002962 -0.0013 0.002601 -P 13.1712 13.17829 4.39205 -0.00077 -0.000134 0.000229 -P 13.16366 4.39761 13.17748 -0.004479 0.004479 -0.00306 -P 7.31631 16.10068 7.32363 0.000477 0.001704 0.000478 -P 7.30892 7.31184 16.11261 0.001662 -0.000202 -0.006723 -P 4.38733 13.17394 13.17847 0.002911 -0.002911 -0.001187 -P 10.24943 7.31185 1.44799 0.001292 -0.001292 -0.002624 -P 7.3088 10.25247 1.45079 -0.000804 0.000804 -0.003503 -P 10.24226 1.46965 7.31925 0.0013 0.002962 0.002601 -P 7.31144 1.46865 10.24516 0.002603 0.003933 0.001516 -P 1.46059 10.24497 7.32363 -0.001704 -0.000477 0.000478 -P 1.46489 7.32066 10.24658 -0.000106 -0.001997 0.001187 -P 4.38298 4.39008 4.39205 0.000134 0.00077 0.000229 -P 16.09264 13.17482 7.32403 -0.002978 -0.000897 0.003796 -P 13.1674 16.10065 7.32676 -0.000692 0.000738 0.002905 -P 16.09625 7.3169 13.16927 -0.004878 0.002802 -0.001632 -P 13.193 7.31279 16.11885 -0.003119 0.004551 -0.006954 -P 7.3124 16.10172 13.17068 0.001923 -0.001283 0.000732 -P 7.30988 13.18864 16.10818 0.004423 -0.002835 -0.004973 -P 16.10028 10.25246 4.3954 -0.004437 -0.003694 0.001213 -P 16.08696 4.39546 10.24275 -0.003039 0.003319 -0.001336 -P 10.24452 16.10164 4.39969 -0.001321 -0.002628 0.001407 -P 10.24849 4.36827 16.11885 -0.004551 0.003119 -0.006954 -P 4.38457 16.09989 10.24475 -0.000128 0.001143 0.001524 -P 4.37263 10.25139 16.10818 0.002835 -0.004423 -0.004973 -P 13.18995 10.25448 1.45464 0.001293 -0.001821 0.000967 -P 10.24426 13.19691 1.44822 -0.001172 -0.000197 0.00069 -P 13.16581 1.47432 10.24275 -0.003319 0.003039 -0.001336 -P 10.24438 1.46503 13.16927 -0.002802 0.004878 -0.001632 -P 1.46138 13.1767 10.24475 -0.001143 0.000128 0.001524 -P 1.45956 10.24888 13.17068 0.001283 -0.001923 0.000732 -P 7.30679 4.37132 1.45464 0.001821 -0.001293 0.000967 -P 7.30882 1.461 4.3954 0.003694 0.004437 0.001213 -P 4.36436 7.31701 1.44822 0.000197 0.001172 0.00069 -P 4.38645 1.46863 7.32403 0.000897 0.002978 0.003796 -P 1.45964 7.31676 4.39969 0.002628 0.001321 0.001407 -P 1.46062 4.39388 7.32676 -0.000738 0.000692 0.002905 -P 16.10506 13.18847 13.16962 -0.00259 0.00066 0.001965 -P 13.17532 16.10112 13.16188 0.000582 -0.002051 -0.000532 -P 13.18634 13.19947 16.11728 0.000864 0.00018 -0.00193 -P 16.0839 4.39085 4.41742 -0.003153 0.004322 0.000261 -P 4.37935 16.09924 4.40582 0.001443 -0.000595 0.000549 -P 4.36181 4.37493 16.11728 -0.00018 -0.000864 -0.00193 -P 13.18928 4.37199 1.45454 0.000464 -0.000464 -0.000741 -P 13.17042 1.47738 4.41742 -0.004322 0.003153 0.000261 -P 4.37464 13.18663 1.46042 0.001131 -0.001131 0.002038 -P 1.46203 13.18192 4.40582 0.000595 -0.001443 0.000549 -P 4.3728 1.45622 13.16962 -0.00066 0.00259 0.001965 -P 1.46015 4.38595 13.16188 0.002051 -0.000582 -0.000532 -P 16.09417 16.10355 10.24375 -0.007684 -0.006895 0.004153 -P 16.13187 10.26164 16.12396 -0.005392 0.005001 -0.004217 -P 10.25334 16.11262 16.09923 0.003289 -0.000752 -0.001039 -P 16.13456 7.30463 1.44445 -0.003025 -0.00252 0.001742 -P 16.07827 1.483 7.33308 -0.001861 0.001861 0.004667 -P 7.30082 16.10935 1.46519 -0.00123 0.000909 -0.000615 -P 1.45673 16.10455 7.32835 -0.001057 0.001057 0.003167 -P 7.29963 1.42941 16.12396 -0.005001 0.005392 -0.004217 -P 1.44866 7.30793 16.09923 0.000752 -0.003289 -0.001039 -P 10.25665 1.42671 1.44445 0.00252 0.003025 0.001742 -P 1.45193 10.26046 1.46519 -0.000909 0.00123 -0.000615 -P 1.45773 1.46711 10.24375 0.006895 0.007684 0.004153 -P 16.09629 16.10671 4.4048 -0.000457 0.001 0.000391 -P 16.10308 4.38262 16.08983 0.000236 0.000313 7.3e-5 -P 16.10347 13.18393 1.47716 0.000337 0.000458 -0.000601 -P 4.38025 16.10312 16.09867 -0.000426 0.000575 0.000457 -P 13.17684 16.11454 1.48206 -0.000524 0.000419 -0.00253 -P 16.09619 1.46509 13.16709 0.00035 -0.00035 0.001062 -P 13.17865 1.45819 16.08983 -0.000313 -0.000236 7.3e-5 -P 1.45886 16.10241 13.1741 -0.000775 0.000775 0.00021 -P 1.45815 13.18103 16.09867 -0.000575 0.000426 0.000457 -P 4.37735 1.45781 1.47716 -0.000458 -0.000337 -0.000601 -P 1.44673 4.38443 1.48206 -0.000419 0.000524 -0.00253 -P 1.45456 1.46499 4.4048 -0.001 0.000457 0.000391 -P 16.09831 16.10485 16.10253 -0.000335 0.000177 -0.000376 -P 16.09615 1.46512 1.47346 -0.00152 0.00152 -6.0e-6 -P 1.45846 16.10281 1.47213 0.00012 -0.00012 -5.0e-5 -P 1.45643 1.46296 16.10253 -0.000177 0.000335 -0.000376 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35364057 stress="-6.84946 0.36494 0.02578 0.36494 -6.84946 -0.02578 0.02578 -0.02578 -4.94331" pbc="T T T" -In 8.82178 8.7395 7.96872 0.022435 -0.022435 0.001302 -In 11.67868 11.67353 8.78093 -0.003609 0.001414 -0.015845 -In 11.82568 8.81514 11.86584 -0.00411 -0.029534 0.006677 -In 8.7615 11.76048 11.80682 -0.013144 0.022375 0.016422 -In 11.8317 8.81875 5.66837 -0.003987 0.006386 0.00417 -In 11.55664 6.00463 8.85879 0.037297 -0.037297 -0.019114 -In 8.80149 11.7879 5.74686 0.004517 -0.00512 0.001166 -In 8.74613 5.73559 11.86584 0.029534 0.00411 0.006677 -In 5.85848 11.7028 8.82836 -0.007384 0.007384 -0.0054 -In 5.8008 8.79978 11.80682 -0.022375 0.013144 0.016422 -In 8.74253 5.72958 5.66837 -0.006386 0.003987 0.00417 -In 5.77338 8.75979 5.74686 0.00512 -0.004517 0.001166 -In 5.88774 5.88259 8.78093 -0.001414 0.003609 -0.015845 -In 14.63251 8.78409 8.77952 0.000892 0.002955 0.001162 -In 8.77975 14.6338 8.78146 -7.5e-5 0.001785 0.002565 -In 8.79321 8.76807 14.66122 -0.003008 0.003008 0.00298 -In 8.78038 8.7809 2.89174 -0.000464 0.000464 0.000121 -In 8.77719 2.92876 8.77952 -0.002955 -0.000892 0.001162 -In 2.92747 8.78152 8.78146 -0.001785 7.5e-5 0.002565 -In 14.64469 11.72653 11.71009 0.004583 -0.003381 0.001326 -In 11.70951 14.63416 11.70712 -0.002694 0.005542 0.000448 -In 11.71423 11.73563 14.67376 -0.000457 -0.000758 0.003653 -In 14.63057 11.71469 5.85944 0.000486 -0.000927 -0.003011 -In 11.71006 14.63749 5.86179 0.000328 0.000494 -0.002782 -In 14.62287 5.85724 11.70373 -0.001864 0.00196 0.003958 -In 11.71232 5.84895 14.6746 0.00149 -0.00149 -0.000475 -In 5.84391 14.63921 11.71167 0.001914 -0.00135 0.001063 -In 5.84322 11.71806 14.65954 4.4e-5 -4.4e-5 -0.00382 -In 14.60675 5.84043 5.8883 0.002711 0.000294 -0.001732 -In 11.72417 11.73945 2.89013 0.00176 -0.00079 0.001684 -In 11.70404 2.93841 11.70373 -0.00196 0.001864 0.003958 -In 5.8481 14.64069 5.86546 0.00013 6.3e-5 -0.000286 -In 5.82564 5.84705 14.67376 0.000758 0.000457 0.003653 -In 2.92207 11.71736 11.71167 0.00135 -0.001914 0.001063 -In 11.71909 5.84219 2.89518 -0.001229 0.001229 -0.000465 -In 11.72085 2.95453 5.8883 -0.000294 -0.002711 -0.001732 -In 5.843 11.71828 2.90409 0.001255 -0.001255 0.00035 -In 2.92058 11.71317 5.86546 -6.3e-5 -0.00013 -0.000286 -In 5.83475 2.91658 11.71009 0.003381 -0.004583 0.001326 -In 2.92712 5.85177 11.70712 -0.005542 0.002694 0.000448 -In 5.82183 5.83711 2.89013 0.00079 -0.00176 0.001684 -In 5.84659 2.9307 5.85944 0.000927 -0.000486 -0.003011 -In 2.92378 5.85121 5.86179 -0.000494 -0.000328 -0.002782 -In 14.62674 14.63459 8.79156 -0.002042 -0.002971 -0.005417 -In 14.68901 8.77423 14.69012 -0.003124 -0.002973 -0.002907 -In 8.77543 14.66173 14.65751 -0.00364 -0.000453 -0.001201 -In 14.69436 8.79193 2.87658 -0.002436 0.004196 0.001598 -In 14.59418 2.9671 8.76795 0.001006 -0.001006 0.001205 -In 8.78629 14.66859 2.90566 0.003407 -0.001778 0.001008 -In 8.78705 2.87227 14.69012 0.002973 0.003124 -0.002907 -In 2.92676 14.63452 8.77941 -0.000717 0.000717 0.001671 -In 2.89955 8.78585 14.65751 0.000453 0.00364 -0.001201 -In 8.76934 2.86691 2.87658 -0.004196 0.002436 0.001598 -In 2.89268 8.77498 2.90566 0.001778 -0.003407 0.001008 -In 2.92669 2.93454 8.79156 0.002971 0.002042 -0.005417 -In 17.55797 11.71179 8.78516 0.000444 -0.001138 0.000166 -In 17.55761 8.78432 11.70812 0.000384 -0.000426 -0.000962 -In 11.70163 0.00584 8.78668 0.00067 -0.000751 0.000213 -In 8.77696 0.00366 11.70812 0.000426 -0.000384 -0.000962 -In 11.72344 8.78607 0.00117 -0.003192 -0.000505 0.000419 -In 8.77883 11.72236 17.55948 0.000955 -0.002347 -0.000295 -In 17.55636 8.78199 5.85784 0.000519 0.000603 0.001338 -In 17.55544 5.85965 8.78668 0.000751 -0.00067 0.000213 -In 8.77929 0.00491 5.85784 -0.000603 -0.000519 0.001338 -In 5.84948 0.0033 8.78516 0.001138 -0.000444 0.000166 -In 8.7752 5.83783 0.00117 0.000505 0.003192 0.000419 -In 5.83891 8.78244 17.55948 0.002347 -0.000955 -0.000295 -In 14.63916 14.64798 14.63206 0.000471 -7.0e-6 0.001996 -In 14.63901 14.64623 2.93753 -0.000873 -0.000975 -0.001777 -In 14.63298 2.9283 14.62643 -0.000986 0.000986 0.000964 -In 2.92091 14.64036 14.63615 0.000916 -0.000916 -0.000298 -In 14.63736 2.92391 2.94464 0.000202 -0.000202 -0.001883 -In 2.91935 14.64192 2.93718 -0.000402 0.000402 -0.0017 -In 2.9133 2.92211 14.63206 7.0e-6 -0.000471 0.001996 -In 2.91504 2.92226 2.93753 0.000975 0.000873 -0.001777 -In 0.00129 14.64784 11.70517 0.002259 -0.002417 0.001123 -In 0.00252 11.71988 14.62955 0.000702 -0.001405 0.000727 -In 14.63228 0.00965 11.70093 -0.002009 0.001081 0.001757 -In 14.6504 11.72574 0.00251 -0.002222 -0.000503 0.001753 -In 11.71353 0.00277 14.62373 -0.001446 0.001635 0.00109 -In 11.71912 14.6636 0.00587 6.0e-5 -0.0016 0.000586 -In 17.55586 14.64239 5.86604 0.00047 2.6e-5 -0.002002 -In 14.63304 0.007 5.86843 0.000426 -0.000469 -0.001308 -In 17.55851 5.84774 14.62373 -0.001635 0.001446 0.00109 -In 14.65339 5.8407 0.0042 -0.002113 0.001151 -0.001842 -In 0.00136 11.72052 2.9417 -0.001867 -0.000787 -0.002117 -In 5.8414 17.55875 14.62955 0.001405 -0.000702 0.000727 -In 5.8417 14.6463 0.00393 0.000912 -0.00169 -0.002321 -In 11.71452 0.00975 2.95236 0.00043 -0.00171 -0.002101 -In 17.55162 2.92899 11.70093 -0.001081 0.002009 0.001757 -In 11.72058 2.90789 0.0042 -0.001151 0.002113 -0.001842 -In 17.55152 5.84676 2.95236 0.00171 -0.00043 -0.002101 -In 2.91343 17.55998 11.70517 0.002417 -0.002259 0.001123 -In 17.55427 2.92824 5.86843 0.000469 -0.000426 -0.001308 -In 2.91497 11.71958 0.00393 0.00169 -0.000912 -0.002321 -In 5.84075 17.55991 2.9417 0.000787 0.001867 -0.002117 -In 2.91888 0.00541 5.86604 -2.6e-5 -0.00047 -0.002002 -In 5.83554 2.91087 0.00251 0.000503 0.002222 0.001753 -In 2.89767 5.84215 0.00587 0.0016 -6.0e-5 0.000586 -In 17.54826 0.01301 8.78458 -0.000112 0.000112 -0.003396 -In 0.02065 8.78366 0.00297 -0.001307 -0.00036 -0.000844 -In 8.77761 17.54062 0.00297 0.00036 0.001307 -0.000844 -In 17.55621 0.00507 14.63523 0.000579 -0.000579 0.001321 -In 17.56004 14.64262 0.00483 -3.8e-5 -8.0e-6 -0.000412 -In 14.6367 0.0055 0.00545 -0.000517 -0.000303 -0.000142 -In 17.55783 0.00344 2.93664 3.3e-5 -3.3e-5 -0.002044 -In 17.55577 2.92457 0.00545 0.000303 0.000517 -0.000142 -In 2.91866 0.00124 0.00483 8.0e-6 3.8e-5 -0.000412 -P 9.32148 8.2398 10.27563 0.012808 -0.012808 -0.040147 -P 10.29211 10.29854 10.46104 -0.055936 -0.033535 0.013882 -P 10.39218 7.1691 6.91195 -0.004462 0.004462 0.03029 -P 7.20554 10.35574 7.11636 -0.013094 0.013094 0.009561 -P 7.26274 7.26916 10.46104 0.033535 0.055936 0.013882 -P 13.15851 10.23044 7.29946 0.001369 0.000811 -0.000907 -P 13.16157 7.36364 10.27372 -0.005138 -0.00397 -0.005409 -P 10.23571 13.16388 7.31166 -0.004044 0.001609 -0.001636 -P 10.25662 7.30465 13.21201 -0.001957 0.001957 0.005392 -P 7.32908 13.17196 10.26499 -0.002644 -6.1e-5 -0.00409 -P 7.31408 10.2472 13.2223 0.000207 -0.000207 -0.001392 -P 10.25076 10.26756 4.33032 -0.002252 -0.001051 0.000495 -P 10.19764 4.3997 10.27372 0.00397 0.005138 -0.005409 -P 4.38932 10.2322 10.26499 6.1e-5 0.002644 -0.00409 -P 7.29371 7.31051 4.33032 0.001051 0.002252 0.000495 -P 7.33084 4.40276 7.29946 -0.000811 -0.001369 -0.000907 -P 4.39739 7.32557 7.31166 -0.001609 0.004044 -0.001636 -P 13.1556 13.15631 10.23805 -0.012646 -0.013922 0.005341 -P 13.26252 10.30004 13.2792 -0.01206 -0.004446 -0.011735 -P 10.25714 13.21193 13.2193 0.00539 0.002702 0.002747 -P 13.2582 7.28864 4.29689 -0.007028 0.001047 0.006754 -P 13.08689 4.47438 7.39116 0.010222 -0.010222 -0.012913 -P 7.29411 13.22043 4.34036 0.000481 -0.005539 0.006458 -P 4.40351 13.15777 7.3327 -0.002544 0.002544 -0.003851 -P 7.26124 4.29876 13.2792 0.004446 0.01206 -0.011735 -P 4.34934 7.30413 13.2193 -0.002702 -0.00539 0.002747 -P 10.27263 4.30308 4.29689 -0.001047 0.007028 0.006754 -P 4.34085 10.26716 4.34036 0.005539 -0.000481 0.006458 -P 4.40497 4.40567 10.23805 0.013922 0.012646 0.005341 -P 16.09244 10.24971 10.24523 0.00131 -0.000872 -0.000435 -P 10.24072 16.09639 10.24664 0.000233 0.001111 -0.000862 -P 10.24944 10.25228 16.11229 -0.000256 -0.000957 -0.001023 -P 16.09148 7.31895 7.31937 -0.001181 -0.00074 0.00107 -P 13.17116 13.17828 4.39206 -0.000619 -0.000458 -0.000295 -P 13.16345 4.39783 13.17733 -0.00055 0.00055 0.000336 -P 7.31633 16.10076 7.32365 -0.000291 -0.001328 2.6e-5 -P 7.309 7.31183 16.11229 0.000957 0.000256 -0.001023 -P 4.38747 13.1738 13.17841 0.000382 -0.000382 -0.001868 -P 10.24949 7.31178 1.44787 -0.000928 0.000928 0.000795 -P 7.30877 10.25251 1.45062 0.000241 -0.000241 1.1e-5 -P 10.24232 1.46979 7.31937 0.00074 0.001181 0.00107 -P 7.31157 1.46884 10.24523 0.000872 -0.00131 -0.000435 -P 1.46051 10.24495 7.32365 0.001328 0.000291 2.6e-5 -P 1.46488 7.32056 10.24664 -0.001111 -0.000233 -0.000862 -P 4.38299 4.39011 4.39206 0.000458 0.000619 -0.000295 -P 16.0925 13.17478 7.32422 0.00045 -0.002309 -0.001528 -P 13.16736 16.10069 7.3269 -0.001983 0.000475 -0.001211 -P 16.09601 7.31703 13.16919 0.000122 0.000721 -0.001175 -P 13.19285 7.31301 16.11852 -0.003203 0.001509 -0.000807 -P 7.31249 16.10166 13.17072 0.000275 0.00031 -0.001151 -P 7.3101 13.1885 16.10794 0.001173 -0.002985 -0.000855 -P 16.10006 10.25228 4.39545 -0.000126 -0.000889 0.000817 -P 16.08681 4.39562 10.24269 -0.002603 0.002607 -0.000471 -P 10.24445 16.10151 4.39976 -0.000555 -0.000555 0.001124 -P 10.24827 4.36842 16.11852 -0.001509 0.003203 -0.000807 -P 4.38457 16.09995 10.24483 0.001968 -0.001955 -2.0e-5 -P 4.37277 10.25118 16.10794 0.002985 -0.001173 -0.000855 -P 13.19001 10.25439 1.45469 -0.002904 -0.00085 0.000533 -P 10.2442 13.1969 1.44825 0.000259 -0.003489 0.001448 -P 13.16565 1.47446 10.24269 -0.002607 0.002603 -0.000471 -P 10.24424 1.46526 13.16919 -0.000721 -0.000122 -0.001175 -P 1.46133 13.17671 10.24483 0.001955 -0.001968 -2.0e-5 -P 1.45962 10.24878 13.17072 -0.00031 -0.000275 -0.001151 -P 7.30688 4.37126 1.45469 0.00085 0.002904 0.000533 -P 7.309 1.46121 4.39545 0.000889 0.000126 0.000817 -P 4.36437 7.31707 1.44825 0.003489 -0.000259 0.001448 -P 4.3865 1.46878 7.32422 0.002309 -0.00045 -0.001528 -P 1.45976 7.31682 4.39976 0.000555 0.000555 0.001124 -P 1.46059 4.39391 7.3269 -0.000475 0.001983 -0.001211 -P 16.10493 13.1885 13.16971 0.000289 0.000167 0.001461 -P 13.17535 16.10102 13.16186 -0.000536 -0.000529 0.001514 -P 13.18638 13.19948 16.11718 -0.000219 0.000111 0.001283 -P 16.08374 4.39106 4.41743 -0.000563 0.001371 -0.000272 -P 4.37942 16.09921 4.40584 0.001422 -0.000615 -0.000162 -P 4.3618 4.37489 16.11718 -0.000111 0.000219 0.001283 -P 13.1893 4.37197 1.4545 -0.000762 0.000762 -0.000503 -P 13.17021 1.47753 4.41743 -0.001371 0.000563 -0.000272 -P 4.37469 13.18658 1.46052 0.001405 -0.001405 0.001104 -P 1.46206 13.18185 4.40584 0.000615 -0.001422 -0.000162 -P 4.37277 1.45634 13.16971 -0.000167 -0.000289 0.001461 -P 1.46025 4.38593 13.16186 0.000529 0.000536 0.001514 -P 16.0938 16.10321 10.24395 -0.003082 -0.003458 0.001291 -P 16.13161 10.26189 16.12375 -0.003819 0.000846 -0.001334 -P 10.2535 16.11258 16.09918 0.000315 -0.00186 -0.000356 -P 16.13442 7.3045 1.44453 -0.003029 0.000211 0.00224 -P 16.07818 1.48309 7.3333 -0.001886 0.001886 -0.000191 -P 7.30076 16.10939 1.46516 0.000467 -0.001567 0.000894 -P 1.45668 16.1046 7.3285 0.001103 -0.001103 -0.000801 -P 7.29939 1.42967 16.12375 -0.000846 0.003819 -0.001334 -P 1.44869 7.30777 16.09918 0.00186 -0.000315 -0.000356 -P 10.25677 1.42686 1.44453 -0.000211 0.003029 0.00224 -P 1.45188 10.26052 1.46516 0.001567 -0.000467 0.000894 -P 1.45806 1.46748 10.24395 0.003458 0.003082 0.001291 -P 16.09627 16.10676 4.40482 -0.000331 -9.8e-5 -0.001165 -P 16.10309 4.38264 16.08983 6.0e-6 0.000225 0.000593 -P 16.10348 13.18395 1.47713 -0.000602 0.000339 -0.000634 -P 4.38023 16.10315 16.09869 -9.3e-5 -4.9e-5 0.000116 -P 13.17682 16.11456 1.48194 5.9e-5 -0.000896 -0.001168 -P 16.09621 1.46507 13.16714 0.00018 -0.00018 0.001448 -P 13.17864 1.45818 16.08983 -0.000225 -6.0e-6 0.000593 -P 1.45883 16.10245 13.17411 0.000257 -0.000257 0.000386 -P 1.45813 13.18105 16.09869 4.9e-5 9.3e-5 0.000116 -P 4.37732 1.45779 1.47713 -0.000339 0.000602 -0.000634 -P 1.44671 4.38446 1.48194 0.000896 -5.9e-5 -0.001168 -P 1.45451 1.46501 4.40482 9.8e-5 0.000331 -0.001165 -P 16.0983 16.10486 16.10251 8.0e-6 0.000169 0.000933 -P 16.09608 1.46519 1.47346 -0.000168 0.000168 -0.000603 -P 1.45847 16.10281 1.47213 -5.3e-5 5.3e-5 -0.000551 -P 1.45642 1.46298 16.10251 -0.000169 -8.0e-6 0.000933 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35373112 stress="-6.84008 0.35187 0.02214 0.35187 -6.84008 -0.02214 0.02214 -0.02214 -4.95512" pbc="T T T" -In 8.8212 8.74007 7.96655 0.039596 -0.039596 0.043081 -In 11.67882 11.6738 8.78044 -0.00699 -0.00328 -0.010939 -In 11.82544 8.81448 11.8658 -0.000591 -0.025051 0.009303 -In 8.7611 11.76105 11.80716 -0.009017 0.017345 0.014179 -In 11.83164 8.81905 5.66836 -0.003898 0.00234 0.005507 -In 11.55715 6.00413 8.8583 0.037397 -0.037397 -0.014748 -In 8.80163 11.78773 5.7469 0.003292 -0.003242 0.000766 -In 8.74679 5.73584 11.8658 0.025051 0.000591 0.009303 -In 5.85836 11.70292 8.82811 -0.007214 0.007214 -0.002364 -In 5.80022 8.80018 11.80716 -0.017345 0.009017 0.014179 -In 8.74223 5.72964 5.66836 -0.00234 0.003898 0.005507 -In 5.77354 8.75965 5.7469 0.003242 -0.003292 0.000766 -In 5.88747 5.88246 8.78044 0.00328 0.00699 -0.010939 -In 14.63259 8.78419 8.77947 -0.000357 0.001849 0.00239 -In 8.77975 14.63382 8.78147 5.0e-6 0.001824 0.003016 -In 8.79313 8.76814 14.66135 -0.002417 0.002417 0.001147 -In 8.78036 8.78092 2.8918 -0.00041 0.00041 -0.000526 -In 8.77709 2.92869 8.77947 -0.001849 0.000357 0.00239 -In 2.92745 8.78153 8.78147 -0.001824 -5.0e-6 0.003016 -In 14.6448 11.72648 11.71007 0.003949 -0.00351 0.00204 -In 11.70944 14.63428 11.70712 -0.002107 0.004663 0.000543 -In 11.71418 11.73565 14.67386 0.000592 -0.001247 0.002457 -In 14.6306 11.7147 5.85935 3.9e-5 -0.001353 -0.00201 -In 11.71008 14.6375 5.86172 0.000125 0.000471 -0.001946 -In 14.62289 5.85722 11.70387 -0.002706 0.002771 0.002406 -In 11.71244 5.84883 14.67468 -0.000377 0.000377 -0.002053 -In 5.84396 14.63917 11.71171 0.001713 -0.001004 0.000792 -In 5.8431 11.71817 14.65954 0.002082 -0.002082 -0.004788 -In 14.60677 5.84039 5.88828 0.002971 0.00099 -0.001904 -In 11.72418 11.7394 2.89019 0.001978 -0.000287 0.001087 -In 11.70406 2.93839 11.70387 -0.002771 0.002706 0.002406 -In 5.8481 14.64066 5.86546 0.000261 0.000823 -0.000291 -In 5.82563 5.8471 14.67386 0.001247 -0.000592 0.002457 -In 2.92211 11.71732 11.71171 0.001004 -0.001713 0.000792 -In 11.71904 5.84224 2.89518 -0.000707 0.000707 -0.000473 -In 11.72088 2.95451 5.88828 -0.00099 -0.002971 -0.001904 -In 5.84303 11.71825 2.90411 0.000939 -0.000939 0.000132 -In 2.92062 11.71318 5.86546 -0.000823 -0.000261 -0.000291 -In 5.83479 2.91648 11.71007 0.00351 -0.003949 0.00204 -In 2.92699 5.85183 11.70712 -0.004663 0.002107 0.000543 -In 5.82187 5.83709 2.89019 0.000287 -0.001978 0.001087 -In 5.84658 2.93067 5.85935 0.001353 -3.9e-5 -0.00201 -In 2.92378 5.8512 5.86172 -0.000471 -0.000125 -0.001946 -In 14.62685 14.63467 8.79131 -0.004559 -0.005164 -0.002338 -In 14.68906 8.77401 14.69018 -0.004904 0.000313 -0.004765 -In 8.77524 14.66177 14.65754 -0.001139 -0.001374 -0.002053 -In 14.69437 8.79213 2.87656 -0.003115 0.001708 0.00247 -In 14.59418 2.96709 8.7679 0.001215 -0.001215 0.002472 -In 8.7864 14.66856 2.90567 0.002192 -0.001596 0.001081 -In 8.78727 2.87221 14.69018 -0.000313 0.004904 -0.004765 -In 2.92678 14.63449 8.77936 -0.001227 0.001227 0.0028 -In 2.8995 8.78604 14.65754 0.001374 0.001139 -0.002053 -In 8.76915 2.86691 2.87656 -0.001708 0.003115 0.00247 -In 2.89272 8.77487 2.90567 0.001596 -0.002192 0.001081 -In 2.92661 2.93443 8.79131 0.005164 0.004559 -0.002338 -In 17.55801 11.71178 8.78512 -7.4e-5 -0.001176 0.000994 -In 17.55763 8.78431 11.7081 8.7e-5 -0.000431 -0.000853 -In 11.70164 0.0058 8.78666 0.000599 -0.000312 0.000593 -In 8.77696 0.00364 11.7081 0.000431 -8.7e-5 -0.000853 -In 11.72337 8.78605 0.00121 -0.00276 -0.000268 -0.000269 -In 8.77883 11.72232 17.55951 0.00129 -0.002233 -0.000902 -In 17.5564 8.78203 5.85787 -2.1e-5 -1.1e-5 0.001272 -In 17.55547 5.85963 8.78666 0.000312 -0.000599 0.000593 -In 8.77925 0.00488 5.85787 1.1e-5 2.1e-5 0.001272 -In 5.8495 0.00327 8.78512 0.001176 7.4e-5 0.000994 -In 8.77522 5.8379 0.00121 0.000268 0.00276 -0.000269 -In 5.83895 8.78245 17.55951 0.002233 -0.00129 -0.000902 -In 14.63917 14.64797 14.63211 0.000355 6.9e-5 0.001463 -In 14.639 14.6462 2.93751 -0.000756 -0.000551 -0.001771 -In 14.63297 2.9283 14.62646 -0.001174 0.001174 0.000459 -In 2.92093 14.64034 14.63615 0.000718 -0.000718 -0.000461 -In 14.63738 2.92389 2.94459 -8.8e-5 8.8e-5 -0.001501 -In 2.91934 14.64194 2.93714 -0.00023 0.00023 -0.001455 -In 2.9133 2.92211 14.63211 -6.9e-5 -0.000355 0.001463 -In 2.91507 2.92228 2.93751 0.000551 0.000756 -0.001771 -In 0.00136 14.6478 11.70517 0.001365 -0.002083 0.001524 -In 0.00256 11.71983 14.62958 0.000247 -0.000859 0.000365 -In 14.63226 0.00966 11.70097 -0.002055 0.001231 0.001323 -In 14.65036 11.7257 0.00257 -0.002136 -0.000145 0.001249 -In 11.7135 0.0028 14.62379 -0.001217 0.001522 0.000321 -In 11.71911 14.66358 0.0059 0.000249 -0.001608 7.3e-5 -In 17.55588 14.64241 5.86599 0.000282 -0.000267 -0.001469 -In 14.63307 0.00696 5.86841 -4.5e-5 0.00026 -0.001176 -In 17.55848 5.84777 14.62379 -0.001522 0.001217 0.000321 -In 14.65338 5.84071 0.00419 -0.002525 0.001338 -0.002038 -In 0.00134 11.72053 2.94164 -0.001879 -0.001072 -0.001643 -In 5.84144 17.55872 14.62958 0.000859 -0.000247 0.000365 -In 5.8417 14.64629 0.0039 0.001142 -0.001962 -0.00233 -In 11.71454 0.00971 2.95231 0.0002 -0.001485 -0.001834 -In 17.55162 2.92902 11.70097 -0.001231 0.002055 0.001323 -In 11.72057 2.9079 0.00419 -0.001338 0.002525 -0.002038 -In 17.55156 5.84674 2.95231 0.001485 -0.0002 -0.001834 -In 2.91348 17.55991 11.70517 0.002083 -0.001365 0.001524 -In 17.55431 2.92821 5.86841 -0.00026 4.5e-5 -0.001176 -In 2.91498 11.71958 0.0039 0.001962 -0.001142 -0.00233 -In 5.84075 17.55994 2.94164 0.001072 0.001879 -0.001643 -In 2.91886 0.0054 5.86599 0.000267 -0.000282 -0.001469 -In 5.83557 2.91091 0.00257 0.000145 0.002136 0.001249 -In 2.89769 5.84216 0.0059 0.001608 -0.000249 7.3e-5 -In 17.54827 0.013 8.78439 -0.000308 0.000308 -0.00071 -In 0.02067 8.78365 0.00298 -0.001884 -0.000278 -0.001255 -In 8.77762 17.54061 0.00298 0.000278 0.001884 -0.001255 -In 17.55622 0.00506 14.63526 0.000409 -0.000409 0.00101 -In 17.56004 14.64261 0.00483 -0.000102 0.000139 -0.000579 -In 14.63669 0.00549 0.00546 -0.000361 -7.5e-5 -0.000379 -In 17.55784 0.00343 2.93661 -0.000145 0.000145 -0.002067 -In 17.55579 2.92459 0.00546 7.5e-5 0.000361 -0.000379 -In 2.91867 0.00124 0.00483 -0.000139 0.000102 -0.000579 -P 9.32193 8.23935 10.27703 0.007329 -0.007329 -0.078099 -P 10.29153 10.29767 10.46128 -0.058942 -0.02472 0.012663 -P 10.39206 7.16921 6.91274 -0.003289 0.003289 0.022163 -P 7.20594 10.35533 7.11687 -0.02508 0.02508 0.001558 -P 7.2636 7.26974 10.46128 0.02472 0.058942 0.012663 -P 13.15844 10.23041 7.29953 0.003271 0.001505 -0.002671 -P 13.16136 7.36371 10.27377 -0.002084 -0.006588 -0.007843 -P 10.23571 13.16381 7.31174 -0.00509 0.003485 -0.003566 -P 10.25651 7.30476 13.21173 -0.000266 0.000266 0.012592 -P 7.32914 13.1719 10.26505 -0.004595 0.001213 -0.006338 -P 7.31421 10.24707 13.22211 -0.002468 0.002468 0.002206 -P 10.25077 10.26756 4.33037 -0.002917 -0.001253 -0.000312 -P 10.19756 4.39992 10.27377 0.006588 0.002084 -0.007843 -P 4.38938 10.23214 10.26505 -0.001213 0.004595 -0.006338 -P 7.29372 7.31051 4.33037 0.001253 0.002917 -0.000312 -P 7.33086 4.40284 7.29953 -0.001505 -0.003271 -0.002671 -P 4.39746 7.32557 7.31174 -0.003485 0.00509 -0.003566 -P 13.15532 13.15596 10.23824 -0.010113 -0.010464 0.00295 -P 13.26234 10.30018 13.27901 -0.011633 -0.008545 -0.010916 -P 10.25728 13.21181 13.21921 0.003922 0.005906 0.005222 -P 13.25809 7.28853 4.29701 -0.006581 0.003567 0.006078 -P 13.08698 4.47429 7.39104 0.010982 -0.010982 -0.013823 -P 7.29404 13.22041 4.34042 0.002147 -0.006512 0.006929 -P 4.40346 13.15782 7.33269 -0.002169 0.002169 -0.004645 -P 7.26109 4.29893 13.27901 0.008545 0.011633 -0.010916 -P 4.34947 7.30399 13.21921 -0.005906 -0.003922 0.005222 -P 10.27274 4.30319 4.29701 -0.003567 0.006581 0.006078 -P 4.34087 10.26724 4.34042 0.006512 -0.002147 0.006929 -P 4.40532 4.40596 10.23824 0.010464 0.010113 0.00295 -P 16.09239 10.24967 10.24525 0.002672 -0.000424 -0.000908 -P 10.24074 16.09639 10.24666 -0.00022 0.001377 -0.001353 -P 10.24945 10.25225 16.1122 -0.000377 -0.00078 0.000479 -P 16.09145 7.31894 7.31941 -0.000722 -0.000594 0.000714 -P 13.17115 13.17828 4.39206 -0.000584 -0.000543 -0.000409 -P 13.16339 4.39789 13.17729 0.000468 -0.000468 0.001252 -P 7.31633 16.10079 7.32366 -0.000484 -0.002113 -5.1e-5 -P 7.30902 7.31183 16.1122 0.00078 0.000377 0.000479 -P 4.38751 13.17376 13.1784 -0.000273 0.000273 -0.002023 -P 10.24951 7.31177 1.44783 -0.001506 0.001506 0.0017 -P 7.30875 10.25252 1.45057 0.000515 -0.000515 0.000948 -P 10.24234 1.46983 7.31941 0.000594 0.000722 0.000714 -P 7.3116 1.46889 10.24525 0.000424 -0.002672 -0.000908 -P 1.46049 10.24494 7.32366 0.002113 0.000484 -5.1e-5 -P 1.46488 7.32053 10.24666 -0.001377 0.00022 -0.001353 -P 4.38299 4.39012 4.39206 0.000543 0.000584 -0.000409 -P 16.09246 13.17477 7.32426 0.001338 -0.002674 -0.00289 -P 13.16735 16.1007 7.32694 -0.002316 0.000409 -0.002251 -P 16.09595 7.31707 13.16917 0.001407 0.000173 -0.001025 -P 13.19281 7.31307 16.11843 -0.003218 0.0007 0.000807 -P 7.31252 16.10164 13.17073 -0.000148 0.000719 -0.001612 -P 7.31015 13.18847 16.10788 0.000318 -0.003012 0.000224 -P 16.10001 10.25223 4.39547 0.000983 -0.000151 0.000736 -P 16.08677 4.39567 10.24267 -0.002497 0.002433 -0.000214 -P 10.24443 16.10148 4.39978 -0.000349 -3.0e-5 0.001079 -P 10.24821 4.36846 16.11843 -0.0007 0.003218 0.000807 -P 4.38457 16.09996 10.24485 0.002519 -0.002759 -0.000388 -P 4.37281 10.25112 16.10788 0.003012 -0.000318 0.000224 -P 13.19003 10.25437 1.4547 -0.003993 -0.000602 0.000445 -P 10.24419 13.1969 1.44826 0.00063 -0.004352 0.00167 -P 13.16561 1.4745 10.24267 -0.002433 0.002497 -0.000214 -P 10.24421 1.46532 13.16917 -0.000173 -0.001407 -0.001025 -P 1.46131 13.17671 10.24485 0.002759 -0.002519 -0.000388 -P 1.45964 10.24876 13.17073 -0.000719 0.000148 -0.001612 -P 7.3069 4.37125 1.4547 0.000602 0.003993 0.000445 -P 7.30904 1.46127 4.39547 0.000151 -0.000983 0.000736 -P 4.36437 7.31709 1.44826 0.004352 -0.00063 0.00167 -P 4.38651 1.46881 7.32426 0.002674 -0.001338 -0.00289 -P 1.4598 7.31684 4.39978 3.0e-5 0.000349 0.001079 -P 1.46058 4.39392 7.32694 -0.000409 0.002316 -0.002251 -P 16.1049 13.18851 13.16974 0.00103 2.5e-5 0.001346 -P 13.17536 16.101 13.16185 -0.000831 -0.000136 0.002059 -P 13.1864 13.19948 16.11716 -0.000507 8.9e-5 0.002139 -P 16.0837 4.39112 4.41743 0.000109 0.000598 -0.000385 -P 4.37944 16.09921 4.40585 0.001411 -0.000619 -0.000321 -P 4.36179 4.37488 16.11716 -8.9e-5 0.000507 0.002139 -P 13.18931 4.37196 1.45449 -0.001081 0.001081 -0.000427 -P 13.17016 1.47757 4.41743 -0.000598 -0.000109 -0.000385 -P 4.37471 13.18657 1.46054 0.001476 -0.001476 0.00088 -P 1.46207 13.18183 4.40585 0.000619 -0.001411 -0.000321 -P 4.37276 1.45637 13.16974 -2.5e-5 -0.00103 0.001346 -P 1.46028 4.38592 13.16185 0.000136 0.000831 0.002059 -P 16.0937 16.10313 10.244 -0.001901 -0.002578 0.00057 -P 16.13154 10.26195 16.1237 -0.003415 -0.000244 -0.000572 -P 10.25355 16.11257 16.09917 -0.000461 -0.002143 -0.000166 -P 16.13438 7.30447 1.44455 -0.003034 0.000923 0.002384 -P 16.07816 1.48312 7.33336 -0.001893 0.001893 -0.001427 -P 7.30074 16.1094 1.46515 0.000904 -0.002195 0.001297 -P 1.45666 16.10461 7.32854 0.00166 -0.00166 -0.001816 -P 7.29933 1.42974 16.1237 0.000244 0.003415 -0.000572 -P 1.4487 7.30773 16.09917 0.002143 0.000461 -0.000166 -P 10.2568 1.4269 1.44455 -0.000923 0.003034 0.002384 -P 1.45187 10.26053 1.46515 0.002195 -0.000904 0.001297 -P 1.45815 1.46758 10.244 0.002578 0.001901 0.00057 -P 16.09626 16.10678 4.40482 -0.000301 -0.00038 -0.001542 -P 16.1031 4.38264 16.08983 -5.4e-5 0.000207 0.000745 -P 16.10349 13.18396 1.47712 -0.00085 0.000309 -0.000625 -P 4.38022 16.10316 16.09869 -5.0e-6 -0.000207 4.5e-5 -P 13.17681 16.11457 1.48191 0.00021 -0.001238 -0.000798 -P 16.09621 1.46506 13.16715 0.000135 -0.000135 0.001581 -P 13.17863 1.45818 16.08983 -0.000207 5.4e-5 0.000745 -P 1.45882 16.10246 13.17411 0.000525 -0.000525 0.000449 -P 1.45812 13.18105 16.09869 0.000207 5.0e-6 4.5e-5 -P 4.37732 1.45779 1.47712 -0.000309 0.00085 -0.000625 -P 1.4467 4.38446 1.48191 0.001238 -0.00021 -0.000798 -P 1.4545 1.46502 4.40482 0.00038 0.000301 -0.001542 -P 16.09829 16.10486 16.1025 9.1e-5 0.000166 0.001295 -P 16.09606 1.46521 1.47346 0.000181 -0.000181 -0.000741 -P 1.45847 16.1028 1.47213 -0.0001 0.0001 -0.000663 -P 1.45642 1.46298 16.1025 -0.000166 -9.1e-5 0.001295 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35499319 stress="-6.82714 0.33104 0.00878 0.33104 -6.82714 -0.00878 0.00878 -0.00878 -4.9131" pbc="T T T" -In 8.82259 8.73869 7.96639 0.003806 -0.003806 0.017572 -In 11.67861 11.67394 8.77934 -0.016874 -0.012836 0.00249 -In 11.82514 8.8125 11.86622 -0.003039 -0.011882 0.004743 -In 8.7602 11.76256 11.80826 -0.007477 0.010802 0.010194 -In 11.83138 8.8195 5.66863 -0.005698 -0.004173 0.006899 -In 11.5596 6.00167 8.85701 0.033016 -0.033016 -0.010692 -In 8.80195 11.78739 5.74697 -0.001839 -0.003 0.003039 -In 8.74878 5.73614 11.86622 0.011882 0.003039 0.004743 -In 5.85786 11.70341 8.82773 -0.007095 0.007095 0.001994 -In 5.79872 8.80107 11.80826 -0.010802 0.007477 0.010194 -In 8.74178 5.7299 5.66863 0.004173 0.005698 0.006899 -In 5.77389 8.75933 5.74697 0.003 0.001839 0.003039 -In 5.88734 5.88267 8.77934 0.012836 0.016874 0.00249 -In 14.63266 8.78439 8.77954 -0.001245 0.000283 0.002658 -In 8.77974 14.63394 8.78164 -0.000255 0.001538 0.001969 -In 8.79293 8.76835 14.66156 -0.002829 0.002829 0.000237 -In 8.78032 8.78095 2.89183 -0.000473 0.000473 -0.00149 -In 8.77688 2.92862 8.77954 -0.000283 0.001245 0.002658 -In 2.92734 8.78153 8.78164 -0.001538 0.000255 0.001969 -In 14.64511 11.72626 11.71016 0.001256 -0.003057 0.002579 -In 11.70926 14.63466 11.70715 4.1e-5 0.002723 -0.000403 -In 11.71415 11.7356 14.67409 0.002546 -0.002611 0.00064 -In 14.63064 11.71464 5.85914 0.000363 -0.000441 -0.001333 -In 11.7101 14.63753 5.86154 -0.000702 0.000141 -0.000624 -In 14.62277 5.85734 11.70415 -0.002398 0.002977 -0.000331 -In 11.71256 5.84871 14.67467 -0.000862 0.000862 -0.001007 -In 5.84409 14.63907 11.71179 0.001097 -0.000202 -0.00063 -In 5.84308 11.71819 14.65929 0.003093 -0.003093 -0.003173 -In 14.60694 5.84041 5.88817 0.003905 0.003624 -0.004011 -In 11.7243 11.73934 2.89032 0.000951 -0.000137 0.000753 -In 11.70393 2.9385 11.70415 -0.002977 0.002398 -0.000331 -In 5.84811 14.64065 5.86544 0.000917 0.000653 -0.001124 -In 5.82568 5.84713 14.67409 0.002611 -0.002546 0.00064 -In 2.92221 11.71719 11.71179 0.000202 -0.001097 -0.00063 -In 11.71895 5.84232 2.89515 4.2e-5 -4.2e-5 0.000377 -In 11.72086 2.95433 5.88817 -0.003624 -0.003905 -0.004011 -In 5.84311 11.71817 2.90413 0.000427 -0.000427 0.00147 -In 2.92062 11.71317 5.86544 -0.000653 -0.000917 -0.001124 -In 5.83501 2.91617 11.71016 0.003057 -0.001256 0.002579 -In 2.92662 5.85201 11.70715 -0.002723 -4.1e-5 -0.000403 -In 5.82193 5.83698 2.89032 0.000137 -0.000951 0.000753 -In 5.84664 2.93064 5.85914 0.000441 -0.000363 -0.001333 -In 2.92375 5.85117 5.86154 -0.000141 0.000702 -0.000624 -In 14.62673 14.63449 8.79092 -0.007829 -0.008238 0.002775 -In 14.68887 8.77378 14.69 -0.006672 0.005077 -0.006146 -In 8.77498 14.66175 14.65747 0.000465 -0.001065 -0.000927 -In 14.69421 8.79242 2.87666 -0.004046 -0.002112 0.003808 -In 14.59425 2.96702 8.76797 0.002455 -0.002455 0.004196 -In 8.78663 14.66844 2.90573 -0.00149 -0.0027 0.002365 -In 8.78749 2.8724 14.69 -0.005077 0.006672 -0.006146 -In 2.92674 14.63453 8.77945 -0.001047 0.001047 0.002375 -In 2.89952 8.7863 14.65747 0.001065 -0.000465 -0.000927 -In 8.76885 2.86707 2.87666 0.002112 0.004046 0.003808 -In 2.89283 8.77464 2.90573 0.0027 0.00149 0.002365 -In 2.92679 2.93454 8.79092 0.008238 0.007829 0.002775 -In 17.55804 11.7117 8.78513 0.000288 -0.000501 0.000699 -In 17.55766 8.78428 11.70804 4.8e-5 -0.000369 -0.000713 -In 11.70169 0.00575 8.78667 0.000604 0.000601 0.000242 -In 8.77699 0.00361 11.70804 0.000369 -4.8e-5 -0.000713 -In 11.72316 8.78601 0.00124 -0.001843 -0.000129 -0.000385 -In 8.77889 11.72216 17.5595 0.000874 -0.001497 -0.000634 -In 17.55644 8.78207 5.85796 -0.000191 -0.000591 0.001145 -In 17.55553 5.85959 8.78667 -0.000601 -0.000604 0.000242 -In 8.77921 0.00484 5.85796 0.000591 0.000191 0.001145 -In 5.84957 0.00323 8.78513 0.000501 -0.000288 0.000699 -In 8.77526 5.83812 0.00124 0.000129 0.001843 -0.000385 -In 5.83911 8.78239 17.5595 0.001497 -0.000874 -0.000634 -In 14.6392 14.64797 14.63223 0.00023 -2.4e-5 0.000862 -In 14.63894 14.64614 2.9374 -0.00039 -0.000115 -0.001101 -In 14.63291 2.92836 14.62653 -0.000339 0.000339 0.000601 -In 2.92099 14.64028 14.63613 0.000344 -0.000344 -0.000327 -In 14.6374 2.92387 2.94446 -0.000674 0.000674 -0.000554 -In 2.91931 14.64196 2.93703 0.000488 -0.000488 -0.00055 -In 2.9133 2.92208 14.63223 2.4e-5 -0.00023 0.000862 -In 2.91513 2.92233 2.9374 0.000115 0.00039 -0.001101 -In 0.00151 14.64764 11.70524 0.000376 -0.001226 0.000521 -In 0.0026 11.71974 14.62963 -0.000445 -0.000249 0.000618 -In 14.63213 0.00973 11.70109 -0.001362 0.000858 0.000214 -In 14.65021 11.72566 0.0027 -0.001459 -0.000145 0.000778 -In 11.71341 0.0029 14.62386 -0.000698 0.0005 0.000177 -In 11.71911 14.66347 0.00595 -0.00075 -0.001475 0.000302 -In 17.55591 14.64241 5.86585 0.000378 -0.000711 -0.000973 -In 14.6331 0.00693 5.86833 -0.000576 0.000857 -0.000942 -In 17.55837 5.84787 14.62386 -0.0005 0.000698 0.000177 -In 14.65324 5.84078 0.00407 -0.002116 0.001464 -0.001075 -In 0.00121 11.72048 2.94149 -0.000579 -0.001063 -0.000714 -In 5.84154 17.55867 14.62963 0.000249 0.000445 0.000618 -In 5.84176 14.64619 0.00374 0.001191 -0.001841 -0.000853 -In 11.71457 0.0096 2.95216 -0.000744 -0.000704 -0.00077 -In 17.55154 2.92915 11.70109 -0.000858 0.001362 0.000214 -In 11.72049 2.90803 0.00407 -0.001464 0.002116 -0.001075 -In 17.55168 5.8467 2.95216 0.000704 0.000744 -0.00077 -In 2.91364 17.55976 11.70524 0.001226 -0.000376 0.000521 -In 17.55435 2.92818 5.86833 -0.000857 0.000576 -0.000942 -In 2.91509 11.71952 0.00374 0.001841 -0.001191 -0.000853 -In 5.8408 17.56006 2.94149 0.001063 0.000579 -0.000714 -In 2.91886 0.00537 5.86585 0.000711 -0.000378 -0.000973 -In 5.83561 2.91107 0.0027 0.000145 0.001459 0.000778 -In 2.8978 5.84216 0.00595 0.001475 0.00075 0.000302 -In 17.54826 0.01301 8.78414 -0.000252 0.000252 0.002736 -In 0.02058 8.78363 0.00293 -0.002044 0.000162 -0.00065 -In 8.77765 17.54069 0.00293 -0.000162 0.002044 -0.00065 -In 17.55625 0.00502 14.63534 0.000352 -0.000352 0.000481 -In 17.56004 14.64261 0.00481 0.000103 4.0e-5 -0.000405 -In 14.63665 0.00547 0.00545 -0.000154 0.000184 -0.000298 -In 17.55785 0.00343 2.93648 -0.000245 0.000245 -0.001301 -In 17.55581 2.92462 0.00545 -0.000184 0.000154 -0.000298 -In 2.91867 0.00124 0.00481 -4.0e-5 -0.000103 -0.000405 -P 9.32278 8.23849 10.27459 0.01563 -0.01563 -0.049221 -P 10.28791 10.29547 10.46218 -0.042426 -0.012722 0.009133 -P 10.39177 7.16951 6.91472 0.011886 -0.011886 -0.000557 -P 7.20511 10.35617 7.11751 -0.00436 0.00436 0.002578 -P 7.2658 7.27337 10.46218 0.012722 0.042426 0.009133 -P 13.15852 10.23046 7.29948 0.004004 0.000938 -0.002711 -P 13.16102 7.36346 10.27342 0.001448 -0.008472 -0.008785 -P 10.23545 13.16391 7.31164 -0.004657 0.005858 -0.005197 -P 10.25638 7.30489 13.21206 0.001278 -0.001278 0.018358 -P 7.32897 13.17189 10.2648 -0.005894 0.00345 -0.005443 -P 7.31423 10.24705 13.22201 -0.00516 0.00516 0.00718 -P 10.25062 10.26749 4.33041 -0.001876 -0.001473 -0.000932 -P 10.19781 4.40026 10.27342 0.008472 -0.001448 -0.008785 -P 4.38938 10.2323 10.2648 -0.00345 0.005894 -0.005443 -P 7.29378 7.31065 4.33041 0.001473 0.001876 -0.000932 -P 7.33081 4.40276 7.29948 -0.000938 -0.004004 -0.002711 -P 4.39737 7.32582 7.31164 -0.005858 0.004657 -0.005197 -P 13.15449 13.15505 10.23859 -0.006249 -0.005911 -1.8e-5 -P 13.26156 10.2999 13.27825 -0.00821 -0.010162 -0.007518 -P 10.25764 13.21198 13.21938 0.002889 0.007186 0.006122 -P 13.25763 7.2886 4.29745 -0.004781 0.005183 0.004194 -P 13.08764 4.47363 7.39021 0.013232 -0.013232 -0.014399 -P 7.29406 13.22005 4.34084 0.004058 -0.004134 0.003565 -P 4.40329 13.15799 7.33245 -0.003675 0.003675 -0.003679 -P 7.26137 4.29972 13.27825 0.010162 0.00821 -0.007518 -P 4.3493 7.30364 13.21938 -0.007186 -0.002889 0.006122 -P 10.27268 4.30364 4.29745 -0.005183 0.004781 0.004194 -P 4.34123 10.26721 4.34084 0.004134 -0.004058 0.003565 -P 4.40623 4.40678 10.23859 0.005911 0.006249 -1.8e-5 -P 16.09247 10.24961 10.24523 0.003204 -0.000315 -0.000763 -P 10.24076 16.09646 10.2466 -0.000652 0.001762 -0.001224 -P 10.24943 10.25219 16.11213 -0.000459 -0.000615 0.001206 -P 16.09137 7.31889 7.31948 -0.000428 0.00014 0.001101 -P 13.17111 13.17825 4.39205 9.2e-5 -0.000371 -0.000339 -P 13.16335 4.39792 13.17731 0.000651 -0.000651 0.001509 -P 7.31632 16.1007 7.32366 -0.000198 -0.001699 0.000401 -P 7.30908 7.31184 16.11213 0.000615 0.000459 0.001206 -P 4.38754 13.17374 13.17828 -0.000478 0.000478 -0.001433 -P 10.24945 7.31183 1.44788 -0.001693 0.001693 0.001957 -P 7.30877 10.25251 1.45057 0.000845 -0.000845 0.000855 -P 10.24239 1.46991 7.31948 -0.00014 0.000428 0.001101 -P 7.31166 1.46881 10.24523 0.000315 -0.003204 -0.000763 -P 1.46057 10.24496 7.32366 0.001699 0.000198 0.000401 -P 1.46481 7.32052 10.2466 -0.001762 0.000652 -0.001224 -P 4.38302 4.39016 4.39205 0.000371 -9.2e-5 -0.000339 -P 16.09249 13.17462 7.32417 0.001497 -0.002607 -0.003318 -P 13.16723 16.10073 7.32686 -0.001708 9.6e-5 -0.002641 -P 16.09595 7.31712 13.1691 0.001722 5.0e-6 -0.000653 -P 13.1926 7.31317 16.11837 -0.002882 3.1e-5 0.00117 -P 7.31254 16.10166 13.17066 -0.000208 0.001 -0.001594 -P 7.31023 13.18828 16.10782 -0.000332 -0.002687 0.000289 -P 16.1 10.25217 4.39552 0.001691 0.000175 0.000274 -P 16.08661 4.39584 10.24264 -0.002181 0.002202 0.001003 -P 10.2444 16.10144 4.39985 0.000222 0.001237 0.000156 -P 10.24811 4.36867 16.11837 -3.1e-5 0.002882 0.00117 -P 4.38469 16.09984 10.24485 0.002509 -0.002141 7.3e-5 -P 4.373 10.25104 16.10782 0.002687 0.000332 0.000289 -P 13.18984 10.25431 1.45473 -0.004031 -0.000556 -0.000111 -P 10.2442 13.19668 1.44835 0.001218 -0.004043 0.000959 -P 13.16544 1.47467 10.24264 -0.002202 0.002181 0.001003 -P 10.24416 1.46532 13.1691 -5.0e-6 -0.001722 -0.000653 -P 1.46144 13.17658 10.24485 0.002141 -0.002509 7.3e-5 -P 1.45962 10.24874 13.17066 -0.001 0.000208 -0.001594 -P 7.30696 4.37143 1.45473 0.000556 0.004031 -0.000111 -P 7.3091 1.46128 4.39552 -0.000175 -0.001691 0.000274 -P 4.3646 7.31707 1.44835 0.004043 -0.001218 0.000959 -P 4.38666 1.46879 7.32417 0.002607 -0.001497 -0.003318 -P 1.45984 7.31688 4.39985 -0.001237 -0.000222 0.000156 -P 1.46055 4.39405 7.32686 -9.6e-5 0.001708 -0.002641 -P 16.10492 13.18852 13.16983 0.000986 -0.000657 0.001311 -P 13.17532 16.10096 13.16195 -0.000957 0.000659 0.002388 -P 13.18638 13.19949 16.11724 -0.000383 -0.000465 0.001546 -P 16.08366 4.39121 4.41742 0.001099 -0.000499 -0.00145 -P 4.37953 16.09917 4.40584 0.001169 9.6e-5 -0.001391 -P 4.36179 4.37489 16.11724 0.000465 0.000383 0.001546 -P 13.18926 4.37201 1.45446 -0.001329 0.001329 -0.000351 -P 13.17007 1.47761 4.41742 0.000499 -0.001099 -0.00145 -P 4.3748 13.18647 1.46062 0.001201 -0.001201 -0.000307 -P 1.46211 13.18174 4.40584 -9.6e-5 -0.001169 -0.001391 -P 4.37275 1.45636 13.16983 0.000657 -0.000986 0.001311 -P 1.46031 4.38595 13.16195 -0.000659 0.000957 0.002388 -P 16.0935 16.1029 10.24409 -0.001125 -0.001651 -0.00059 -P 16.13129 10.26201 16.12361 -0.003242 -0.001716 -0.000658 -P 10.25357 16.11245 16.09915 -0.001332 -0.001835 -0.000288 -P 16.13418 7.30448 1.4447 -0.002984 0.001484 0.001587 -P 16.07804 1.48324 7.33335 -0.001064 0.001064 -0.002249 -P 7.30077 16.1093 1.46521 0.001685 -0.002065 0.000439 -P 1.45673 16.10454 7.3285 0.001127 -0.001127 -0.002095 -P 7.29927 1.42998 16.12361 0.001716 0.003242 -0.000658 -P 1.44882 7.30771 16.09915 0.001835 0.001332 -0.000288 -P 10.25679 1.42709 1.4447 -0.001484 0.002984 0.001587 -P 1.45197 10.26051 1.46521 0.002065 -0.001685 0.000439 -P 1.45838 1.46778 10.24409 0.001651 0.001125 -0.00059 -P 16.09624 16.10677 4.40475 -0.000331 -0.000538 -0.001896 -P 16.1031 4.38266 16.08987 -0.000569 0.000585 0.000547 -P 16.10345 13.18398 1.47708 -0.001014 -7.0e-6 -0.000913 -P 4.38022 16.10315 16.0987 0.000389 -0.000499 -0.000288 -P 13.17682 16.11451 1.48183 0.000189 -0.001292 -0.000783 -P 16.09622 1.46505 13.16725 -0.000347 0.000347 0.001402 -P 13.17862 1.45818 16.08987 -0.000585 0.000569 0.000547 -P 1.45883 16.10244 13.17414 0.000688 -0.000688 0.000642 -P 1.45812 13.18106 16.0987 0.000499 -0.000389 -0.000288 -P 4.3773 1.45783 1.47708 7.0e-6 0.001014 -0.000913 -P 1.44676 4.38446 1.48183 0.001292 -0.000189 -0.000783 -P 1.45451 1.46504 4.40475 0.000538 0.000331 -0.001896 -P 16.09829 16.10487 16.10256 6.3e-5 0.000191 0.001111 -P 16.09605 1.46523 1.47342 0.000273 -0.000273 -0.001116 -P 1.45847 16.10281 1.4721 -0.000121 0.000121 -0.001028 -P 1.45641 1.46298 16.10256 -0.000191 -6.3e-5 0.001111 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.35585787 stress="-6.8047 0.29612 -0.01312 0.29612 -6.8047 0.01312 -0.01312 0.01312 -4.84242" pbc="T T T" -In 8.82485 8.73642 7.96611 -0.054145 0.054145 -0.024349 -In 11.67826 11.67415 8.77756 -0.032208 -0.027105 0.02219 -In 11.82465 8.80925 11.86692 -0.007184 0.008422 -0.002246 -In 8.75875 11.76502 11.81005 -0.00583 0.000952 0.004309 -In 11.83095 8.82023 5.66907 -0.008851 -0.01396 0.009392 -In 11.5636 5.99767 8.85491 0.027921 -0.027921 -0.005074 -In 8.80247 11.78682 5.7471 -0.010009 -0.00282 0.006902 -In 8.75202 5.73662 11.86692 -0.008422 0.007184 -0.002246 -In 5.85705 11.70422 8.8271 -0.006971 0.006971 0.008887 -In 5.79626 8.80253 11.81005 -0.000952 0.00583 0.004309 -In 8.74105 5.73032 5.66907 0.01396 0.008851 0.009392 -In 5.77445 8.7588 5.7471 0.00282 0.010009 0.006902 -In 5.88713 5.88301 8.77756 0.027105 0.032208 0.02219 -In 14.63277 8.78473 8.77965 -0.002616 -0.002208 0.002896 -In 8.77974 14.63412 8.78192 -0.000741 0.00099 7.8e-5 -In 8.7926 8.76868 14.66189 -0.00358 0.00358 -0.001112 -In 8.78026 8.78102 2.89189 -0.000688 0.000688 -0.002874 -In 8.77655 2.92851 8.77965 0.002208 0.002616 0.002896 -In 2.92715 8.78154 8.78192 -0.00099 0.000741 7.8e-5 -In 14.64562 11.7259 11.71029 -0.002948 -0.00275 0.003486 -In 11.70897 14.63526 11.7072 0.003451 -0.000497 -0.001822 -In 11.71411 11.73552 14.67447 0.005626 -0.004819 -0.002311 -In 14.6307 11.71455 5.85881 0.000935 0.001095 -0.000322 -In 11.71014 14.63758 5.86125 -0.002083 -0.000264 0.001511 -In 14.62259 5.85754 11.7046 -0.002064 0.003446 -0.004275 -In 11.71275 5.84852 14.67465 -0.001566 0.001566 0.000638 -In 5.84431 14.63891 11.71192 0.000214 0.000974 -0.002782 -In 5.84305 11.71822 14.65889 0.004581 -0.004581 -0.000293 -In 14.60723 5.84044 5.88799 0.005627 0.007991 -0.007534 -In 11.72449 11.73924 2.89053 -0.000622 -4.9e-5 0.000447 -In 11.70374 2.93869 11.7046 -0.003446 0.002064 -0.004275 -In 5.84812 14.64065 5.86541 0.00202 0.000296 -0.002551 -In 5.82576 5.84717 14.67447 0.004819 -0.005626 -0.002311 -In 2.92237 11.71697 11.71192 -0.000974 -0.000214 -0.002782 -In 11.71881 5.84246 2.89511 0.001087 -0.001087 0.001759 -In 11.72084 2.95405 5.88799 -0.007991 -0.005627 -0.007534 -In 5.84324 11.71803 2.90418 -0.000326 0.000326 0.003755 -In 2.92062 11.71316 5.86541 -0.000296 -0.00202 -0.002551 -In 5.83538 2.91565 11.71029 0.00275 0.002948 0.003486 -In 2.92601 5.8523 11.7072 0.000497 -0.003451 -0.001822 -In 5.82204 5.83679 2.89053 4.9e-5 0.000622 0.000447 -In 5.84673 2.93058 5.85881 -0.001095 -0.000935 -0.000322 -In 2.9237 5.85114 5.86125 0.000264 0.002083 0.001511 -In 14.62655 14.6342 8.79029 -0.013062 -0.013156 0.010753 -In 14.68856 8.77342 14.68972 -0.009609 0.012346 -0.008401 -In 8.77455 14.66171 14.65735 0.002851 -0.000443 0.000997 -In 14.69395 8.7929 2.87682 -0.005415 -0.00796 0.005873 -In 14.59436 2.96691 8.76809 0.004553 -0.004553 0.007037 -In 8.78701 14.66825 2.90584 -0.007255 -0.004565 0.00451 -In 8.78786 2.87271 14.68972 -0.012346 0.009609 -0.008401 -In 2.92668 14.6346 8.7796 -0.000765 0.000765 0.001568 -In 2.89956 8.78673 14.65735 0.000443 -0.002851 0.000997 -In 8.76837 2.86732 2.87682 0.00796 0.005415 0.005873 -In 2.89303 8.77426 2.90584 0.004565 0.007255 0.00451 -In 2.92708 2.93473 8.79029 0.013156 0.013062 0.010753 -In 17.5581 11.71158 8.78513 0.000978 0.000619 0.00014 -In 17.55771 8.78424 11.70794 -4.6e-5 -0.000178 -0.000323 -In 11.70177 0.00566 8.78669 0.000604 0.002118 -0.000378 -In 8.77704 0.00357 11.70794 0.000178 4.6e-5 -0.000323 -In 11.72281 8.78595 0.0013 -0.00046 4.7e-5 -0.000495 -In 8.77898 11.7219 17.55948 0.000145 -0.000307 -0.000122 -In 17.5565 8.78214 5.85811 -0.000418 -0.001441 0.001066 -In 17.55562 5.85951 8.78669 -0.002118 -0.000604 -0.000378 -In 8.77913 0.00478 5.85811 0.001441 0.000418 0.001066 -In 5.84969 0.00317 8.78513 -0.000619 -0.000978 0.00014 -In 8.77533 5.83846 0.0013 -4.7e-5 0.00046 -0.000495 -In 5.83938 8.78229 17.55948 0.000307 -0.000145 -0.000122 -In 14.63924 14.64797 14.63244 4.0e-6 -0.000156 -0.000101 -In 14.63885 14.64604 2.93722 0.000312 0.0007 0.000132 -In 14.63281 2.92847 14.62663 0.000992 -0.000992 0.000891 -In 2.92109 14.64018 14.6361 -0.000266 0.000266 -0.000112 -In 14.63743 2.92385 2.94425 -0.001591 0.001591 0.000916 -In 2.91927 14.64201 2.93685 0.001639 -0.001639 0.000812 -In 2.9133 2.92203 14.63244 0.000156 -4.0e-6 -0.000101 -In 2.91523 2.92242 2.93722 -0.0007 -0.000312 0.000132 -In 0.00175 14.64738 11.70536 -0.000916 -0.000142 -0.001022 -In 0.00268 11.71958 14.62971 -0.00153 0.00064 0.001082 -In 14.63191 0.00985 11.70127 -0.000332 0.000316 -0.00148 -In 14.64996 11.7256 0.0029 -0.000288 -0.000122 -8.1e-5 -In 11.71325 0.00308 14.62398 7.4e-5 -0.001137 2.6e-5 -In 11.71911 14.6633 0.00602 -0.002396 -0.001059 0.000597 -In 17.55596 14.64242 5.86564 0.000626 -0.001411 -0.000183 -In 14.63314 0.00687 5.86819 -0.001367 0.001761 -0.00064 -In 17.55819 5.84802 14.62398 0.001137 -7.4e-5 2.6e-5 -In 14.65302 5.8409 0.00387 -0.001428 0.001684 0.000529 -In 0.00101 11.7204 2.94125 0.001671 -0.000976 0.000724 -In 5.84169 17.55859 14.62971 -0.00064 0.00153 0.001082 -In 5.84185 14.64601 0.00349 0.001295 -0.001706 0.001378 -In 11.71462 0.00941 2.95193 -0.002237 0.000499 0.000891 -In 17.55143 2.92936 11.70127 -0.000316 0.000332 -0.00148 -In 11.72037 2.90826 0.00387 -0.001684 0.001428 0.000529 -In 17.55187 5.84665 2.95193 -0.000499 0.002237 0.000891 -In 2.9139 17.55952 11.70536 0.000142 0.000916 -0.001022 -In 17.5544 2.92813 5.86819 -0.001761 0.001367 -0.00064 -In 2.91527 11.71942 0.00349 0.001706 -0.001295 0.001378 -In 5.84088 17.56026 2.94125 0.000976 -0.001671 0.000724 -In 2.91885 0.00532 5.86564 0.001411 -0.000626 -0.000183 -In 5.83568 2.91131 0.0029 0.000122 0.000288 -8.1e-5 -In 2.89798 5.84216 0.00602 0.001059 0.002396 0.000597 -In 17.54825 0.01302 8.78375 -0.00018 0.00018 0.007928 -In 0.02045 8.78359 0.00284 -0.002238 0.000842 0.000391 -In 8.77769 17.54083 0.00284 -0.000842 0.002238 0.000391 -In 17.55631 0.00497 14.63548 0.000285 -0.000285 -0.000315 -In 17.56003 14.64261 0.00477 0.000386 -0.000178 -0.000471 -In 14.6366 0.00543 0.00544 0.000186 0.000662 -0.000121 -In 17.55785 0.00342 2.93625 -0.000394 0.000394 6.4e-5 -In 17.55584 2.92468 0.00544 -0.000662 -0.000186 -0.000121 -In 2.91867 0.00124 0.00477 0.000178 -0.000386 -0.000471 -P 9.32418 8.23709 10.2706 0.029429 -0.029429 -0.001796 -P 10.28199 10.29188 10.46365 -0.016073 0.006618 0.004165 -P 10.39129 7.16999 6.91796 0.037167 -0.037167 -0.037738 -P 7.20375 10.35753 7.11854 0.029075 -0.029075 0.004003 -P 7.26939 7.27928 10.46365 -0.006618 0.016073 0.004165 -P 13.15865 10.23055 7.29939 0.005186 2.4e-5 -0.002738 -P 13.16046 7.36305 10.27286 0.007152 -0.011568 -0.010365 -P 10.23503 13.16407 7.31148 -0.003999 0.009754 -0.007822 -P 10.25617 7.3051 13.2126 0.0038 -0.0038 0.02791 -P 7.3287 13.17188 10.26438 -0.008025 0.007102 -0.00397 -P 7.31426 10.24702 13.22186 -0.009578 0.009578 0.015303 -P 10.25039 10.26738 4.33047 -0.000185 -0.0018 -0.001954 -P 10.19823 4.40081 10.27286 0.011568 -0.007152 -0.010365 -P 4.38939 10.23257 10.26438 -0.007102 0.008025 -0.00397 -P 7.29389 7.31089 4.33047 0.0018 0.000185 -0.001954 -P 7.33073 4.40262 7.29939 -2.4e-5 -0.005186 -0.002738 -P 4.3972 7.32625 7.31148 -0.009754 0.003999 -0.007822 -P 13.15314 13.15356 10.23917 -0.0001 0.001404 -0.004747 -P 13.26028 10.29945 13.27701 -0.002698 -0.012733 -0.002007 -P 10.25821 13.21225 13.21967 0.001193 0.009255 0.007575 -P 13.25689 7.2887 4.29817 -0.001843 0.007829 0.001139 -P 13.08872 4.47256 7.38885 0.017001 -0.017001 -0.015446 -P 7.29411 13.21947 4.34153 0.007133 -0.000225 -0.001905 -P 4.40302 13.15826 7.33205 -0.006169 0.006169 -0.002112 -P 7.26182 4.30099 13.27701 0.012733 0.002698 -0.002007 -P 4.34902 7.30307 13.21967 -0.009255 -0.001193 0.007575 -P 10.27258 4.30439 4.29817 -0.007829 0.001843 0.001139 -P 4.34181 10.26717 4.34153 0.000225 -0.007133 -0.001905 -P 4.40771 4.40813 10.23917 -0.001404 0.0001 -0.004747 -P 16.0926 10.24952 10.24519 0.004055 -0.000115 -0.00052 -P 10.24078 16.09658 10.24652 -0.001374 0.002403 -0.001007 -P 10.2494 10.25209 16.11202 -0.000614 -0.000328 0.00239 -P 16.09124 7.31881 7.3196 3.4e-5 0.001351 0.001731 -P 13.17105 13.1782 4.39202 0.00118 -7.1e-5 -0.000221 -P 13.16329 4.39799 13.17735 0.000945 -0.000945 0.001948 -P 7.31629 16.10057 7.32367 0.000244 -0.00101 0.001141 -P 7.30919 7.31187 16.11202 0.000328 0.000614 0.00239 -P 4.38758 13.17369 13.17808 -0.000842 0.000842 -0.000458 -P 10.24935 7.31192 1.44796 -0.002024 0.002024 0.002389 -P 7.30879 10.25248 1.45057 0.001361 -0.001361 0.000717 -P 10.24246 1.47003 7.3196 -0.001351 -3.4e-5 0.001731 -P 7.31176 1.46868 10.24519 0.000115 -0.004055 -0.00052 -P 1.46071 10.24499 7.32367 0.00101 -0.000244 0.001141 -P 1.46469 7.32049 10.24652 -0.002403 0.001374 -0.001007 -P 4.38307 4.39023 4.39202 7.1e-5 -0.00118 -0.000221 -P 16.09253 13.17438 7.32402 0.001736 -0.002486 -0.004001 -P 13.16702 16.10078 7.32674 -0.000743 -0.000405 -0.003258 -P 16.09596 7.31719 13.16898 0.002218 -0.000244 -4.9e-5 -P 13.19227 7.31333 16.11828 -0.002373 -0.001028 0.001777 -P 7.31257 16.10169 13.17054 -0.000327 0.001484 -0.001558 -P 7.31036 13.18796 16.10773 -0.001401 -0.00214 0.000416 -P 16.09998 10.25208 4.39561 0.002833 0.000718 -0.000454 -P 16.08633 4.39611 10.2426 -0.00168 0.001841 0.002984 -P 10.24434 16.10138 4.39997 0.00113 0.003315 -0.001329 -P 10.24795 4.36901 16.11828 0.001028 0.002373 0.001777 -P 4.3849 16.09963 10.24485 0.002472 -0.001115 0.000829 -P 4.37331 10.25092 16.10773 0.00214 0.001401 0.000416 -P 13.18954 10.25422 1.45479 -0.004114 -0.000453 -0.001016 -P 10.24423 13.19631 1.44851 0.00216 -0.003513 -0.000192 -P 13.16516 1.47495 10.2426 -0.001841 0.00168 0.002984 -P 10.24408 1.46531 13.16898 0.000244 -0.002218 -4.9e-5 -P 1.46164 13.17638 10.24485 0.001115 -0.002472 0.000829 -P 1.45959 10.24871 13.17054 -0.001484 0.000327 -0.001558 -P 7.30705 4.37173 1.45479 0.000453 0.004114 -0.001016 -P 7.3092 1.4613 4.39561 -0.000718 -0.002833 -0.000454 -P 4.36496 7.31704 1.44851 0.003513 -0.00216 -0.000192 -P 4.3869 1.46874 7.32402 0.002486 -0.001736 -0.004001 -P 1.4599 7.31693 4.39997 -0.003315 -0.00113 -0.001329 -P 1.4605 4.39426 7.32674 0.000405 0.000743 -0.003258 -P 16.10494 13.18854 13.16999 0.00089 -0.001749 0.001267 -P 13.17527 16.1009 13.1621 -0.001177 0.001962 0.002926 -P 13.18636 13.1995 16.11738 -0.000206 -0.001351 0.000599 -P 16.0836 4.39135 4.41739 0.0027 -0.002258 -0.003181 -P 4.37968 16.0991 4.40583 0.000747 0.001283 -0.00312 -P 4.36178 4.37492 16.11738 0.001351 0.000206 0.000599 -P 13.18918 4.37209 1.45441 -0.001758 0.001758 -0.000211 -P 13.16992 1.47767 4.41739 0.002258 -0.0027 -0.003181 -P 4.37495 13.18633 1.46073 0.000733 -0.000733 -0.002225 -P 1.46217 13.18159 4.40583 -0.001283 -0.000747 -0.00312 -P 4.37274 1.45633 13.16999 0.001749 -0.00089 0.001267 -P 1.46037 4.38601 13.1621 -0.001962 0.001177 0.002926 -P 16.09316 16.10253 10.24423 0.0001 -0.000145 -0.002444 -P 16.13089 10.2621 16.12347 -0.002991 -0.004075 -0.000789 -P 10.2536 16.11226 16.09911 -0.002767 -0.001321 -0.000471 -P 16.13386 7.3045 1.44494 -0.002906 0.002421 0.000297 -P 16.07784 1.48344 7.33334 0.000277 -0.000277 -0.003569 -P 7.30082 16.10914 1.4653 0.002936 -0.001822 -0.000941 -P 1.45685 16.10443 7.32842 0.000237 -0.000237 -0.002536 -P 7.29918 1.43039 16.12347 0.004075 0.002991 -0.000789 -P 1.44902 7.30767 16.09911 0.001321 0.002767 -0.000471 -P 10.25677 1.42741 1.44494 -0.002421 0.002906 0.000297 -P 1.45213 10.26046 1.4653 0.001822 -0.002936 -0.000941 -P 1.45875 1.46811 10.24423 0.000145 -0.0001 -0.002444 -P 16.0962 16.10676 4.40463 -0.000393 -0.000781 -0.002475 -P 16.1031 4.38268 16.08993 -0.001416 0.001206 0.000253 -P 16.10339 13.18401 1.47702 -0.001302 -0.000497 -0.001378 -P 4.38021 16.10315 16.09872 0.000997 -0.000948 -0.000808 -P 13.17682 16.11442 1.48171 0.000141 -0.00137 -0.000759 -P 16.09624 1.46503 13.1674 -0.001142 0.001142 0.001112 -P 13.17859 1.45818 16.08993 -0.001206 0.001416 0.000253 -P 1.45886 16.10242 13.17418 0.000935 -0.000935 0.000959 -P 1.45813 13.18107 16.09872 0.000948 -0.000997 -0.000808 -P 4.37726 1.45789 1.47702 0.000497 0.001302 -0.001378 -P 1.44686 4.38445 1.48171 0.00137 -0.000141 -0.000759 -P 1.45451 1.46507 4.40463 0.000781 0.000393 -0.002475 -P 16.09829 16.10489 16.10266 4.0e-6 0.000249 0.000836 -P 16.09603 1.46524 1.47336 0.000413 -0.000413 -0.001727 -P 1.45846 16.10281 1.47204 -0.000172 0.000172 -0.00162 -P 1.45639 1.46298 16.10266 -0.000249 -4.0e-6 0.000836 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.6454412 stress="-6.51884 0.73471 0.0 0.73471 -7.16315 0.0 0.0 0.0 -6.25803" pbc="T T T" -In 10.40938 10.34457 10.42412 0.03257 0.046641 0.021833 -In 10.42852 7.24547 7.1556 -0.049962 0.022893 0.012528 -In 7.13275 10.31581 7.1556 0.049962 -0.022893 0.012528 -In 7.15189 7.2167 10.42412 -0.03257 -0.046641 0.021833 -In 13.17429 10.26403 7.32922 -0.01029 -0.001685 0.002257 -In 13.18873 7.3318 10.25057 -0.004579 -0.0031 0.004493 -In 10.25524 13.13635 7.34883 -0.001825 -0.0027 -0.007201 -In 10.24497 7.31074 13.22021 -0.000259 -0.001948 -0.001183 -In 7.34361 13.16613 10.24494 -0.006419 -0.000208 0.007993 -In 7.3163 10.25053 13.22021 0.000259 0.001948 -0.001183 -In 10.2443 10.23792 4.38757 0.001123 0.007419 0.001294 -In 10.21767 4.39514 10.24494 0.006419 0.000208 0.007993 -In 4.37255 10.22948 10.25057 0.004579 0.0031 0.004493 -In 7.31698 7.32336 4.38757 -0.001123 -0.007419 0.001294 -In 7.30604 4.42492 7.34883 0.001825 0.0027 -0.007201 -In 4.38698 7.29725 7.32922 0.01029 0.001685 0.002257 -In 13.24957 13.24444 10.2559 0.009453 0.009087 0.02294 -In 13.21354 10.25883 13.21785 -0.001457 0.01328 -0.004896 -In 10.25545 13.19261 13.19699 0.007968 -0.001749 -0.00451 -In 13.2539 7.30544 4.30347 0.003583 -0.017397 -0.00401 -In 13.17656 4.38608 7.31258 -0.004649 0.006248 -0.004476 -In 7.32265 13.19607 4.35592 -0.010226 -0.001944 -4.2e-5 -In 4.38472 13.17519 7.31258 0.004649 -0.006248 -0.004476 -In 7.30583 4.36867 13.19699 -0.007968 0.001749 -0.00451 -In 4.34774 7.30244 13.21785 0.001457 -0.01328 -0.004896 -In 10.23863 4.3652 4.35592 0.010226 0.001944 -4.2e-5 -In 4.30737 10.25583 4.30347 -0.003583 0.017397 -0.00401 -In 4.3117 4.31684 10.2559 -0.009453 -0.009087 0.02294 -In 16.10107 10.25118 10.25007 -0.00335 -0.000265 -0.000145 -In 10.24979 16.09779 10.24854 -5.2e-5 -0.001894 0.000953 -In 10.2516 10.25201 16.11427 -0.000479 0.000188 -0.005371 -In 16.09761 7.31606 7.31472 -0.001224 -0.001996 0.001205 -In 13.17195 13.17399 4.39505 -0.001139 -0.000469 -0.000876 -In 13.16982 4.39037 13.17175 -0.000115 4.3e-5 -0.000446 -In 7.31908 16.09177 7.31805 -0.001139 0.000647 0.00111 -In 7.30968 7.30927 16.11427 0.000479 -0.000188 -0.005371 -In 4.39146 13.17091 13.17175 0.000115 -4.3e-5 -0.000446 -In 10.24987 7.31267 1.46679 -0.001122 -0.001681 -0.001077 -In 7.31141 10.24861 1.46679 0.001122 0.001681 -0.001077 -In 10.2422 1.46951 7.31805 0.001139 -0.000647 0.00111 -In 7.31148 1.46348 10.24854 5.2e-5 0.001894 0.000953 -In 1.46367 10.24521 7.31472 0.001224 0.001996 0.001205 -In 1.4602 7.3101 10.25007 0.00335 0.000265 -0.000145 -In 4.38932 4.38728 4.39505 0.001139 0.000469 -0.000876 -In 16.1083 13.17826 7.31191 -0.00088 -0.003159 0.003078 -In 13.16292 16.09616 7.3138 -0.001683 0.000395 0.000361 -In 16.10378 7.31387 13.17457 -0.001707 -0.000958 -0.002556 -In 13.17764 7.31626 16.10909 -0.002332 -0.000213 -0.002849 -In 7.31793 16.09588 13.1685 -0.001987 -0.000125 -0.001621 -In 7.32042 13.18218 16.10975 -0.000359 -0.002982 -0.002502 -In 16.10842 10.25271 4.38807 -0.001212 -0.001225 0.001092 -In 16.10021 4.38698 10.24601 -0.00037 0.000932 0.000878 -In 10.24566 16.09432 4.39961 1.6e-5 0.001336 -0.001041 -In 10.24085 4.3791 16.10975 0.000359 0.002982 -0.002502 -In 4.39643 16.09194 10.24382 -0.000856 0.001053 0.003635 -In 4.38364 10.24501 16.10909 0.002332 0.000213 -0.002849 -In 13.17457 10.25386 1.46183 -0.001278 0.0001 -0.000717 -In 10.25078 13.17766 1.46319 -0.002145 -0.000197 -0.000512 -In 13.16485 1.46934 10.24382 0.000856 -0.001053 0.003635 -In 10.24334 1.4654 13.1685 0.001987 0.000125 -0.001621 -In 1.46106 13.1743 10.24601 0.00037 -0.000932 0.000878 -In 1.45749 10.24741 13.17457 0.001707 0.000958 -0.002556 -In 7.3105 4.38362 1.46319 0.002145 0.000197 -0.000512 -In 7.31562 1.46696 4.39961 -1.6e-5 -0.001336 -0.001041 -In 4.38671 7.30742 1.46183 0.001278 -0.0001 -0.000717 -In 4.39835 1.46511 7.3138 0.001683 -0.000395 0.000361 -In 1.45285 7.30856 4.38807 0.001212 0.001225 0.001092 -In 1.45297 4.38301 7.31191 0.00088 0.003159 0.003078 -In 16.11058 13.18114 13.1802 -0.005838 0.000443 -0.003041 -In 13.17263 16.11011 13.1773 0.003286 -0.004383 -0.002288 -In 13.17829 13.18617 16.10351 -0.000704 -0.003651 -0.004521 -In 16.09964 4.37599 4.38685 -0.003407 0.005598 -0.000463 -In 4.39187 16.09698 4.39101 0.001205 -0.002048 6.7e-5 -In 4.38299 4.37511 16.10351 0.000704 0.003651 -0.004521 -In 13.17281 4.37873 1.45366 0.002448 0.001939 0.003964 -In 13.16941 1.46429 4.39101 -0.001205 0.002048 6.7e-5 -In 4.38847 13.18254 1.45366 -0.002448 -0.001939 0.003964 -In 1.46163 13.18529 4.38685 0.003407 -0.005598 -0.000463 -In 4.38864 1.45117 13.1773 -0.003286 0.004383 -0.002288 -In 1.4507 4.38014 13.1802 0.005838 -0.000443 -0.003041 -In 16.11519 16.122 10.24979 -0.00068 -0.00096 0.012418 -In 16.10167 10.25368 16.10283 -0.00096 0.005962 -0.00168 -In 10.24717 16.10541 16.10069 0.004493 -0.00082 -0.00066 -In 16.1251 7.30737 1.43704 0.000239 -0.008488 0.000519 -In 16.0916 1.45958 7.3142 0.000853 0.000301 -0.000296 -In 7.31498 16.11356 1.46003 -0.001838 -0.000835 0.001313 -In 1.46968 16.10169 7.3142 -0.000853 -0.000301 -0.000296 -In 7.3141 1.45586 16.10069 -0.004493 0.00082 -0.00066 -In 1.4596 7.3076 16.10283 0.00096 -0.005962 -0.00168 -In 10.24629 1.44771 1.46003 0.001838 0.000835 0.001313 -In 1.43617 10.2539 1.43704 -0.000239 0.008488 0.000519 -In 1.44609 1.43928 10.24979 0.00068 0.00096 0.012418 -In 16.09488 16.10308 4.39076 0.001344 1.3e-5 -6.2e-5 -In 16.09518 4.38307 16.09842 0.002008 3.0e-6 0.001732 -In 16.09647 13.18017 1.4666 0.002201 -0.001862 -0.002001 -In 4.38946 16.09945 16.0982 -0.002798 0.000541 0.000702 -In 13.17168 16.10231 1.4685 0.000192 0.001253 -0.001793 -In 16.09424 1.46321 13.17516 0.002522 -0.002202 -0.000539 -In 13.17181 1.46182 16.0982 0.002798 -0.000541 0.000702 -In 1.46704 16.09807 13.17516 -0.002522 0.002202 -0.000539 -In 1.46609 13.1782 16.09842 -0.002008 -3.0e-6 0.001732 -In 4.38959 1.45897 1.4685 -0.000192 -0.001253 -0.001793 -In 1.46481 4.38111 1.4666 -0.002201 0.001862 -0.002001 -In 1.4664 1.45819 4.39076 -0.001344 -1.3e-5 -6.2e-5 -In 16.09959 16.10149 16.10084 0.000106 -8.5e-5 -0.000589 -In 16.09819 1.46111 1.46434 -0.000179 0.00049 -0.000722 -In 1.46308 16.10017 1.46434 0.000179 -0.00049 -0.000722 -In 1.46169 1.45978 16.10084 -0.000106 8.5e-5 -0.000589 -P 9.59877 9.48691 8.2581 -0.063566 -0.060214 -0.022714 -P 7.9625 8.07437 8.2581 0.063566 0.060214 -0.022714 -P 11.80691 11.78738 8.8307 -0.017581 -0.022183 -0.024922 -P 11.76763 8.75174 11.79801 -0.012076 0.006984 -0.016182 -P 8.7778 11.72035 11.75981 0.005905 -0.005411 -0.005241 -P 11.83075 8.79162 5.73943 -0.017979 0.015603 0.021852 -P 11.72057 5.85002 8.80399 9.9e-5 0.002998 -0.005015 -P 8.76756 11.72999 5.82311 0.004691 -0.003153 0.004307 -P 8.78347 5.84093 11.75981 -0.005905 0.005411 -0.005241 -P 5.84071 11.71126 8.80399 -9.9e-5 -0.002998 -0.005015 -P 5.79364 8.80953 11.79801 0.012076 -0.006984 -0.016182 -P 8.79371 5.83129 5.82311 -0.004691 0.003153 0.004307 -P 5.73052 8.76965 5.73943 0.017979 -0.015603 0.021852 -P 5.75437 5.7739 8.8307 0.017581 0.022183 -0.024922 -P 14.64048 8.788 8.77977 -0.001017 0.000202 4.4e-5 -P 8.79053 14.63076 8.78069 -0.000317 0.002232 0.000582 -P 8.78064 8.78064 14.6647 0.0 0.0 0.001534 -P 8.78064 8.78064 2.92228 0.0 0.0 -0.001557 -P 8.77074 2.93051 8.78069 0.000317 -0.002232 0.000582 -P 2.92079 8.77327 8.77977 0.001017 -0.000202 4.4e-5 -P 14.65037 11.71951 11.7214 -0.003334 -0.000422 -0.000715 -P 11.71845 14.64396 11.71618 -0.000178 -0.002743 -0.001052 -P 11.71515 11.71551 14.64944 0.000203 -0.001303 0.001607 -P 14.64399 11.7135 5.85215 -0.000377 0.00101 -0.00107 -P 11.69587 14.6187 5.86408 0.003718 0.002456 0.0012 -P 14.63857 5.85116 11.71087 0.001464 0.000221 0.001876 -P 11.71482 5.84069 14.65681 0.001838 0.000207 0.001258 -P 5.86207 14.62295 11.70392 -0.000612 0.002794 -9.9e-5 -P 5.84645 11.72059 14.65681 -0.001838 -0.000207 0.001258 -P 14.64343 5.84801 5.84502 -0.002653 0.003183 -0.000923 -P 11.70774 11.71234 2.92876 0.004024 -0.000553 -0.001068 -P 11.69921 2.93833 11.70392 0.000612 -0.002794 -9.9e-5 -P 5.85656 14.63195 5.84958 0.001078 -0.000996 -0.001246 -P 5.84612 5.84577 14.64944 -0.000203 0.001303 0.001607 -P 2.9227 11.71012 11.71087 -0.001464 -0.000221 0.001876 -P 11.71924 5.84166 2.91403 -0.00119 0.001379 0.004251 -P 11.70471 2.92933 5.84958 -0.001078 0.000996 -0.001246 -P 5.84203 11.71962 2.91403 0.00119 -0.001379 0.004251 -P 2.91784 11.71327 5.84502 0.002653 -0.003183 -0.000923 -P 5.84282 2.91732 11.71618 0.000178 0.002743 -0.001052 -P 2.9109 5.84176 11.7214 0.003334 0.000422 -0.000715 -P 5.85353 5.84894 2.92876 -0.004024 0.000553 -0.001068 -P 5.86541 2.94257 5.86408 -0.003718 -0.002456 0.0012 -P 2.91729 5.84778 5.85215 0.000377 -0.00101 -0.00107 -P 14.67895 14.68 8.76786 -0.004368 -0.004649 -0.006598 -P 14.65656 8.77339 14.65639 -0.001856 -0.00341 -0.000478 -P 8.78053 14.6469 14.64555 -0.001943 -0.00163 -0.000209 -P 14.68942 8.79687 2.87588 -0.007708 0.005112 0.008421 -P 14.63529 2.92653 8.78071 -0.001515 0.001105 8.0e-6 -P 8.78678 14.65645 2.90798 0.001853 -0.000805 0.001371 -P 8.78075 2.91438 14.64555 0.001943 0.00163 -0.000209 -P 2.92598 14.63475 8.78071 0.001515 -0.001105 8.0e-6 -P 2.90472 8.78788 14.65639 0.001856 0.00341 -0.000478 -P 8.77449 2.90482 2.90798 -0.001853 0.000805 0.001371 -P 2.87185 8.7644 2.87588 0.007708 -0.005112 0.008421 -P 2.88232 2.88128 8.76786 0.004368 0.004649 -0.006598 -P 0.0019 11.71003 8.78046 -1.5e-5 -0.000175 -0.001916 -P 0.0 8.78064 11.70983 0.0 0.0 0.000322 -P 11.70494 0.00287 8.78059 0.000127 4.0e-6 -0.001898 -P 8.78064 0.0 11.70673 0.0 0.0 0.000322 -P 11.71269 8.78111 0.00701 0.000499 -0.000145 0.001142 -P 8.78081 11.71312 0.00775 -0.000811 -0.000331 0.001642 -P 0.0 8.78064 5.85295 0.0 0.0 0.000367 -P 17.55938 5.85124 8.78046 1.5e-5 0.000175 -0.001916 -P 8.78064 0.0 5.85886 0.0 0.0 -0.000708 -P 5.85634 17.5584 8.78059 -0.000127 -4.0e-6 -0.001898 -P 8.78047 5.84816 0.00775 0.000811 0.000331 0.001642 -P 5.84858 8.78016 0.00701 -0.000499 0.000145 0.001142 -P 14.63814 14.64351 14.63427 0.000412 6.6e-5 0.000162 -P 14.63226 14.63865 2.93025 0.000828 -0.000937 0.001091 -P 14.63114 2.9253 14.63458 -0.000414 0.000766 0.000426 -P 2.93014 14.63597 14.63458 0.000414 -0.000766 0.000426 -P 14.63168 2.92137 2.92397 0.0008 7.2e-5 0.000137 -P 2.9296 14.6399 2.92397 -0.0008 -7.2e-5 0.000137 -P 2.92313 2.91777 14.63427 -0.000412 -6.6e-5 0.000162 -P 2.92901 2.92263 2.93025 -0.000828 0.000937 0.001091 -P 0.0036 14.64261 11.70934 -0.000507 0.000202 -0.002313 -P 0.00388 11.71469 14.64042 0.000345 -0.002378 0.000727 -P 14.63186 0.0084 11.70775 0.000458 -0.000372 -0.00277 -P 14.63712 11.71813 0.00025 0.001924 -0.000932 0.000473 -P 11.70659 0.00701 14.63528 -0.001638 -0.000474 0.000669 -P 11.71054 14.6435 0.00119 -0.000243 0.001132 0.000535 -P 0.00363 14.64544 5.84963 -0.00099 0.000153 0.00052 -P 14.6268 17.56029 5.85219 0.002864 0.000219 0.000427 -P 17.55739 5.84658 14.64042 -0.000345 0.002378 0.000727 -P 14.63861 5.84563 0.00018 0.001892 0.00132 0.001721 -P 0.00285 11.71895 2.92379 0.00038 -0.000982 -0.000639 -P 5.85469 17.55426 14.63528 0.001638 0.000474 0.000669 -P 5.8543 14.64673 0.00159 0.000259 -0.000587 0.000559 -P 11.7066 17.558 2.93436 0.000254 9.5e-5 -0.001469 -P 17.55767 2.91867 11.70934 0.000507 -0.000202 -0.002313 -P 11.70698 2.91454 0.00159 -0.000259 0.000587 0.000559 -P 17.55842 5.84232 2.92379 -0.00038 0.000982 -0.000639 -P 2.92941 17.55287 11.70775 -0.000458 0.000372 -0.00277 -P 17.55765 2.91583 5.84963 0.00099 -0.000153 0.00052 -P 2.92266 11.71564 0.00018 -0.001892 -0.00132 0.001721 -P 5.85468 0.00328 2.93436 -0.000254 -9.5e-5 -0.001469 -P 2.93448 0.00099 5.85219 -0.002864 -0.000219 0.000427 -P 5.85074 2.91778 0.00119 0.000243 -0.001132 0.000535 -P 2.92415 5.84314 0.00025 -0.001924 0.000932 0.000473 -P 0.0 0.0 8.77122 0.0 0.0 -0.006198 -P 0.0 8.78064 17.54001 0.0 0.0 0.004009 -P 8.78064 0.0 17.55666 0.0 0.0 -0.000201 -P 0.0 0.0 14.63471 0.0 0.0 0.000176 -P 0.00084 14.63812 0.00099 0.000501 0.000159 0.000392 -P 14.6342 0.00048 0.00148 0.000592 0.000356 0.000423 -P 0.0 0.0 2.9273 0.0 0.0 8.0e-6 -P 17.56044 2.92316 0.00099 -0.000501 -0.000159 0.000392 -P 2.92707 17.56079 0.00148 -0.000592 -0.000356 0.000423 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64642654 stress="-6.42935 0.74495 0.0 0.74495 -7.08077 0.0 0.0 0.0 -6.24723" pbc="T T T" -In 10.41095 10.34682 10.42518 0.018649 0.029683 -0.016486 -In 10.42611 7.24657 7.15621 -0.027661 0.006785 0.004147 -In 7.13516 10.3147 7.15621 0.027661 -0.006785 0.004147 -In 7.15032 7.21445 10.42518 -0.018649 -0.029683 -0.016486 -In 13.17379 10.26395 7.32933 -0.003627 -0.002991 -0.000309 -In 13.18851 7.33165 10.25079 -0.002954 -0.001941 0.001443 -In 10.25515 13.13622 7.34848 -0.002928 0.000983 -0.006213 -In 10.24496 7.31065 13.22015 -0.000292 0.000329 -0.001245 -In 7.3433 13.16612 10.24533 -0.00494 -8.1e-5 0.003194 -In 7.31631 10.25063 13.22015 0.000292 -0.000329 -0.001245 -In 10.24435 10.23828 4.38763 0.001039 0.005155 -0.000221 -In 10.21798 4.39515 10.24533 0.00494 8.1e-5 0.003194 -In 4.37277 10.22963 10.25079 0.002954 0.001941 0.001443 -In 7.31693 7.323 4.38763 -0.001039 -0.005155 -0.000221 -In 7.30612 4.42505 7.34848 0.002928 -0.000983 -0.006213 -In 4.38748 7.29733 7.32933 0.003627 0.002991 -0.000309 -In 13.25003 13.24488 10.25701 -0.001785 -0.001828 0.004156 -In 13.21347 10.25947 13.21761 -0.002364 0.004115 -0.003347 -In 10.25583 13.19253 13.19678 0.003561 -0.000966 -0.001541 -In 13.25408 7.3046 4.30328 -0.005222 -0.002914 0.004952 -In 13.17633 4.38638 7.31236 -0.003599 0.004038 -0.003244 -In 7.32215 13.19598 4.35591 -0.004241 -0.002118 0.001755 -In 4.38494 13.17489 7.31236 0.003599 -0.004038 -0.003244 -In 7.30544 4.36875 13.19678 -0.003561 0.000966 -0.001541 -In 4.34781 7.3018 13.21761 0.002364 -0.004115 -0.003347 -In 10.23912 4.3653 4.35591 0.004241 0.002118 0.001755 -In 4.3072 10.25667 4.30328 0.005222 0.002914 0.004952 -In 4.31124 4.3164 10.25701 0.001785 0.001828 0.004156 -In 16.10091 10.25116 10.25007 -0.001817 -0.00119 -0.001574 -In 10.24979 16.0977 10.24859 -0.000407 -0.000599 -0.000654 -In 10.25158 10.25202 16.11401 -0.000723 -0.000666 -0.00176 -In 16.09755 7.31597 7.31478 -0.000929 0.000114 0.00078 -In 13.1719 13.17397 4.39501 -0.000301 -4.7e-5 -0.000443 -In 13.16981 4.39037 13.17173 0.000231 -0.000528 -0.000243 -In 7.31902 16.0918 7.31811 -0.000167 0.000354 0.00036 -In 7.3097 7.30926 16.11401 0.000723 0.000666 -0.00176 -In 4.39146 13.1709 13.17173 -0.000231 0.000528 -0.000243 -In 10.24981 7.31259 1.46674 -0.000824 2.4e-5 -0.000171 -In 7.31146 10.24869 1.46674 0.000824 -2.4e-5 -0.000171 -In 10.24225 1.46948 7.31811 0.000167 -0.000354 0.00036 -In 7.31149 1.46358 10.24859 0.000407 0.000599 -0.000654 -In 1.46373 10.24531 7.31478 0.000929 -0.000114 0.00078 -In 1.46036 7.31011 10.25007 0.001817 0.00119 -0.001574 -In 4.38938 4.3873 4.39501 0.000301 4.7e-5 -0.000443 -In 16.10826 13.17811 7.31206 -0.000733 -0.002591 0.000705 -In 13.16284 16.09618 7.31382 -0.000476 0.001289 -0.000203 -In 16.1037 7.31382 13.17445 -0.000832 0.000195 -0.001016 -In 13.17752 7.31625 16.10896 -0.000981 0.000512 -0.00067 -In 7.31784 16.09587 13.16842 -0.00074 0.000137 -0.000242 -In 7.32041 13.18203 16.10963 -6.6e-5 -0.001683 -0.000937 -In 16.10836 10.25265 4.38812 -0.000975 -0.000671 0.001675 -In 16.1002 4.38702 10.24605 -0.000601 0.000716 -0.000744 -In 10.24566 16.09438 4.39956 0.000459 0.000671 -0.000366 -In 10.24087 4.37924 16.10963 6.6e-5 0.001683 -0.000937 -In 4.39638 16.09199 10.244 -0.000596 0.000659 0.000525 -In 4.38375 10.24502 16.10896 0.000981 -0.000512 -0.00067 -In 13.17451 10.25386 1.4618 -0.000498 -0.000286 -0.000536 -In 10.25067 13.17765 1.46316 -0.000697 -0.000228 0.000335 -In 13.16489 1.46929 10.244 0.000596 -0.000659 0.000525 -In 10.24344 1.4654 13.16842 0.00074 -0.000137 -0.000242 -In 1.46108 13.17425 10.24605 0.000601 -0.000716 -0.000744 -In 1.45757 10.24745 13.17445 0.000832 -0.000195 -0.001016 -In 7.3106 4.38363 1.46316 0.000697 0.000228 0.000335 -In 7.31562 1.46689 4.39956 -0.000459 -0.000671 -0.000366 -In 4.38677 7.30741 1.4618 0.000498 0.000286 -0.000536 -In 4.39843 1.46509 7.31382 0.000476 -0.001289 -0.000203 -In 1.45291 7.30862 4.38812 0.000975 0.000671 0.001675 -In 1.45302 4.38317 7.31206 0.000733 0.002591 0.000705 -In 16.1103 13.18116 13.18005 -0.002592 -7.6e-5 -0.001156 -In 13.17279 16.1099 13.17719 0.001722 -0.001968 -0.000766 -In 13.17825 13.18599 16.10329 -0.000169 -0.001971 -0.001277 -In 16.09948 4.37626 4.38683 -0.001466 0.003243 0.000469 -In 4.39193 16.09688 4.39101 0.000296 -0.000672 0.000389 -In 4.38302 4.37528 16.10329 0.000169 0.001971 -0.001277 -In 13.17292 4.37883 1.45386 0.001324 0.001352 0.002673 -In 13.16935 1.46439 4.39101 -0.000296 0.000672 0.000389 -In 4.38835 13.18245 1.45386 -0.001324 -0.001352 0.002673 -In 1.4618 13.18502 4.38683 0.001466 -0.003243 0.000469 -In 4.38848 1.45138 13.17719 -0.001722 0.001968 -0.000766 -In 1.45098 4.38011 13.18005 0.002592 7.6e-5 -0.001156 -In 16.11515 16.12195 10.25039 -0.000825 -0.001282 0.003093 -In 16.10162 10.25397 16.10275 -0.000454 0.001302 -0.000704 -In 10.24739 16.10537 16.10065 0.001667 -0.000832 -0.000186 -In 16.12511 7.30696 1.43706 -0.001577 -0.001674 0.002763 -In 16.09164 1.4596 7.31418 0.000454 0.001192 -0.000269 -In 7.31489 16.11352 1.46009 -0.000154 -0.000873 0.000791 -In 1.46963 16.10168 7.31418 -0.000454 -0.001192 -0.000269 -In 7.31389 1.4559 16.10065 -0.001667 0.000832 -0.000186 -In 1.45965 7.30731 16.10275 0.000454 -0.001302 -0.000704 -In 10.24638 1.44775 1.46009 0.000154 0.000873 0.000791 -In 1.43616 10.25431 1.43706 0.001577 0.001674 0.002763 -In 1.44612 1.43933 10.25039 0.000825 0.001282 0.003093 -In 16.09494 16.10308 4.39076 0.001023 -0.000345 -7.1e-5 -In 16.09528 4.38307 16.09851 0.001336 0.000196 0.001132 -In 16.09657 13.18008 1.4665 0.001322 -0.000792 -0.000694 -In 4.38933 16.09948 16.09823 -0.001339 0.000224 0.000622 -In 13.17169 16.10237 1.46842 0.000824 0.00018 -0.000588 -In 16.09436 1.4631 13.17514 0.001291 -0.000876 -4.5e-5 -In 13.17195 1.4618 16.09823 0.001339 -0.000224 0.000622 -In 1.46691 16.09818 13.17514 -0.001291 0.000876 -4.5e-5 -In 1.46599 13.1782 16.09851 -0.001336 -0.000196 0.001132 -In 4.38958 1.45891 1.46842 -0.000824 -0.00018 -0.000588 -In 1.4647 4.3812 1.4665 -0.001322 0.000792 -0.000694 -In 1.46633 1.45819 4.39076 -0.001023 0.000345 -7.1e-5 -In 16.09959 16.10149 16.10081 0.000253 -4.3e-5 0.000303 -In 16.09818 1.46113 1.46431 0.000161 0.000141 -2.0e-6 -In 1.46309 16.10014 1.46431 -0.000161 -0.000141 -2.0e-6 -In 1.46168 1.45979 16.10081 -0.000253 4.3e-5 0.000303 -P 9.59571 9.484 8.257 0.023486 0.023184 0.02492 -P 7.96557 8.07727 8.257 -0.023486 -0.023184 0.02492 -P 11.80606 11.7863 8.82949 -0.001936 -0.001042 -0.008857 -P 11.76705 8.75208 11.79722 -0.006603 0.004809 -0.007682 -P 8.77809 11.72009 11.75956 0.000877 0.000256 -0.000731 -P 11.82988 8.79237 5.74048 -0.010326 0.000523 0.009377 -P 11.72057 5.85016 8.80375 -0.006744 0.006743 -0.006114 -P 8.76779 11.72984 5.82332 0.001385 0.001896 -0.001642 -P 8.78319 5.84119 11.75956 -0.000877 -0.000256 -0.000731 -P 5.8407 11.71111 8.80375 0.006744 -0.006743 -0.006114 -P 5.79423 8.8092 11.79722 0.006603 -0.004809 -0.007682 -P 8.79349 5.83144 5.82332 -0.001385 -0.001896 -0.001642 -P 5.73139 8.7689 5.74048 0.010326 -0.000523 0.009377 -P 5.75521 5.77497 8.82949 0.001936 0.001042 -0.008857 -P 14.64043 8.78801 8.77977 -0.002376 -0.000503 0.000755 -P 8.79052 14.63087 8.78072 -0.00071 -0.001003 0.001116 -P 8.78064 8.78064 14.66477 0.0 -0.0 -0.000835 -P 8.78064 8.78064 2.92221 0.0 -0.0 0.00061 -P 8.77076 2.93041 8.78072 0.00071 0.001003 0.001116 -P 2.92084 8.77326 8.77977 0.002376 0.000503 0.000755 -P 14.65021 11.71949 11.72137 -0.000147 -0.000825 -0.000398 -P 11.71844 14.64382 11.71613 -0.000738 -2.6e-5 0.000234 -P 11.71516 11.71544 14.64952 -0.000569 -0.00049 0.000256 -P 14.64397 11.71354 5.8521 -0.001851 -0.000549 0.001018 -P 11.69605 14.61882 5.86413 0.00168 0.001509 6.3e-5 -P 14.63864 5.85117 11.71096 6.4e-5 -0.000307 0.001299 -P 11.71491 5.8407 14.65687 0.000819 0.000307 -0.001214 -P 5.86204 14.62308 11.70392 -0.001626 0.002129 0.001553 -P 5.84636 11.72058 14.65687 -0.000819 -0.000307 -0.001214 -P 14.64331 5.84816 5.84498 -0.000651 0.001184 0.000872 -P 11.70794 11.71231 2.9287 0.001815 0.000913 -0.001973 -P 11.69924 2.93819 11.70392 0.001626 -0.002129 0.001553 -P 5.85661 14.6319 5.84952 0.00023 5.0e-5 -4.5e-5 -P 5.84611 5.84583 14.64952 0.000569 0.00049 0.000256 -P 2.92263 11.71011 11.71096 -6.4e-5 0.000307 0.001299 -P 11.71918 5.84173 2.91423 -0.001219 0.00048 0.00036 -P 11.70466 2.92937 5.84952 -0.00023 -5.0e-5 -4.5e-5 -P 5.84209 11.71955 2.91423 0.001219 -0.00048 0.00036 -P 2.91797 11.71312 5.84498 0.000651 -0.001184 0.000872 -P 5.84283 2.91745 11.71613 0.000738 2.6e-5 0.000234 -P 2.91106 5.84178 11.72137 0.000147 0.000825 -0.000398 -P 5.85334 5.84897 2.9287 -0.001815 -0.000913 -0.001973 -P 5.86523 2.94245 5.86413 -0.00168 -0.001509 6.3e-5 -P 2.9173 5.84773 5.8521 0.001851 0.000549 0.001018 -P 14.67874 14.67977 8.76754 -0.002202 -0.001981 -0.000782 -P 14.65647 8.77323 14.65636 -0.002623 0.00052 -0.002545 -P 8.78043 14.64682 14.64554 0.000357 -0.002026 -0.001843 -P 14.68905 8.79712 2.87629 -0.004642 0.000292 0.004207 -P 14.63522 2.92658 8.78071 -0.002456 0.002044 -0.000621 -P 8.78687 14.65641 2.90804 -0.000431 -0.001714 0.002026 -P 8.78084 2.91445 14.64554 -0.000357 0.002026 -0.001843 -P 2.92606 14.63469 8.78071 0.002456 -0.002044 -0.000621 -P 2.90481 8.78805 14.65636 0.002623 -0.00052 -0.002545 -P 8.7744 2.90486 2.90804 0.000431 0.001714 0.002026 -P 2.87223 8.76415 2.87629 0.004642 -0.000292 0.004207 -P 2.88253 2.8815 8.76754 0.002202 0.001981 -0.000782 -P 0.0019 11.71002 8.78037 -6.0e-6 -0.000364 0.00038 -P 0.0 8.78064 11.70985 0.0 -0.0 -0.000101 -P 11.70494 0.00287 8.7805 0.000491 -0.000112 0.000386 -P 8.78064 0.0 11.70674 0.0 -0.0 0.000396 -P 11.71272 8.7811 0.00707 -0.000359 -0.000105 -0.000355 -P 8.78077 11.7131 0.00782 -8.1e-5 -0.000388 -0.000443 -P 0.0 8.78064 5.85296 0.0 -0.0 0.00101 -P 17.55938 5.85125 8.78037 6.0e-6 0.000364 0.00038 -P 8.78064 0.0 5.85883 0.0 -0.0 -0.000249 -P 5.85633 17.5584 8.7805 -0.000491 0.000112 0.000386 -P 8.78051 5.84817 0.00782 8.1e-5 0.000388 -0.000443 -P 5.84856 8.78017 0.00707 0.000359 0.000105 -0.000355 -P 14.63816 14.64351 14.63428 0.00021 -0.000432 0.000114 -P 14.6323 14.6386 2.93031 0.000855 -0.000549 -0.000375 -P 14.63112 2.92534 14.6346 0.000755 0.000349 -0.000246 -P 2.93016 14.63593 14.6346 -0.000755 -0.000349 -0.000246 -P 14.63172 2.92138 2.92398 0.000859 0.000194 0.000537 -P 2.92956 14.6399 2.92398 -0.000859 -0.000194 0.000537 -P 2.92311 2.91777 14.63428 -0.00021 0.000432 0.000114 -P 2.92897 2.92267 2.93031 -0.000855 0.000549 -0.000375 -P 0.00358 14.64262 11.70923 0.00014 -0.001362 0.000107 -P 0.0039 11.71458 14.64046 -0.000193 3.9e-5 -0.001703 -P 14.63188 0.00838 11.70762 -0.000263 7.2e-5 0.000125 -P 14.63722 11.71809 0.00027 0.000215 -2.6e-5 -2.9e-5 -P 11.70651 0.00699 14.63532 0.000941 -0.000808 -0.001067 -P 11.71052 14.64355 0.00121 0.000796 -0.000749 -0.000421 -P 0.00358 14.64545 5.84965 -3.1e-5 -0.001891 0.000152 -P 14.62693 17.5603 5.85221 0.001069 0.000354 3.0e-5 -P 17.55738 5.8467 14.64046 0.000193 -3.9e-5 -0.001703 -P 14.6387 5.8457 0.00027 -0.000285 0.000316 -0.00011 -P 0.00287 11.71891 2.92376 -0.000586 -0.000493 0.0007 -P 5.85476 17.55429 14.63532 -0.000941 0.000808 -0.001067 -P 5.85431 14.64671 0.00161 -0.000717 -0.001718 0.000213 -P 11.70661 17.558 2.93429 0.000776 0.000304 -0.000802 -P 17.5577 2.91866 11.70923 -0.00014 0.001362 0.000107 -P 11.70697 2.91457 0.00161 0.000717 0.001718 0.000213 -P 17.55841 5.84237 2.92376 0.000586 0.000493 0.0007 -P 2.92939 17.55289 11.70762 0.000263 -7.2e-5 0.000125 -P 17.55769 2.91582 5.84965 3.1e-5 0.001891 0.000152 -P 2.92257 11.71558 0.00027 0.000285 -0.000316 -0.00011 -P 5.85466 0.00327 2.93429 -0.000776 -0.000304 -0.000802 -P 2.93434 0.00098 5.85221 -0.001069 -0.000354 3.0e-5 -P 5.85075 2.91772 0.00121 -0.000796 0.000749 -0.000421 -P 2.92406 5.84319 0.00027 -0.000215 2.6e-5 -2.9e-5 -P 0.0 0.0 8.77092 0.0 -0.0 0.000206 -P 0.0 8.78064 17.5402 0.0 -0.0 0.002159 -P 8.78064 0.0 17.55665 0.0 -0.0 -0.000536 -P 0.0 0.0 14.63472 0.0 -0.0 0.000285 -P 0.00086 14.63813 0.00101 1.8e-5 0.000517 -0.000121 -P 14.63423 0.0005 0.0015 0.001044 3.2e-5 -0.00014 -P 0.0 0.0 2.9273 0.0 -0.0 -0.000717 -P 17.56041 2.92315 0.00101 -1.8e-5 -0.000517 -0.000121 -P 2.92705 17.56077 0.0015 -0.001044 -3.2e-5 -0.00014 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64642274 stress="-6.42536 0.74578 0.0 0.74578 -7.07717 0.0 0.0 0.0 -6.24905" pbc="T T T" -In 10.41108 10.34701 10.42526 0.017248 0.027719 -0.019716 -In 10.42591 7.24666 7.15626 -0.025049 0.005228 0.003297 -In 7.13536 10.31461 7.15626 0.025049 -0.005228 0.003297 -In 7.15019 7.21427 10.42526 -0.017248 -0.027719 -0.019716 -In 13.17375 10.26394 7.32934 -0.002859 -0.003067 -0.000615 -In 13.18849 7.33164 10.25081 -0.002726 -0.001765 0.001059 -In 10.25514 13.13621 7.34845 -0.002923 0.001347 -0.005781 -In 10.24496 7.31064 13.22014 -0.000315 0.000618 -0.001224 -In 7.34327 13.16612 10.24536 -0.004713 -5.8e-5 0.002603 -In 7.31631 10.25064 13.22014 0.000315 -0.000618 -0.001224 -In 10.24435 10.23831 4.38764 0.001036 0.004656 -0.000322 -In 10.218 4.39515 10.24536 0.004713 5.8e-5 0.002603 -In 4.37279 10.22964 10.25081 0.002726 0.001765 0.001059 -In 7.31692 7.32297 4.38764 -0.001036 -0.004656 -0.000322 -In 7.30613 4.42506 7.34845 0.002923 -0.001347 -0.005781 -In 4.38752 7.29734 7.32934 0.002859 0.003067 -0.000615 -In 13.25007 13.24491 10.2571 -0.002788 -0.002798 0.002289 -In 13.21346 10.25953 13.21759 -0.002407 0.003062 -0.003112 -In 10.25587 13.19252 13.19676 0.002961 -0.000882 -0.001193 -In 13.25409 7.30453 4.30326 -0.005954 -0.001378 0.005736 -In 13.17631 4.38641 7.31235 -0.003421 0.003729 -0.003051 -In 7.32211 13.19597 4.35591 -0.003463 -0.002069 0.001922 -In 4.38496 13.17486 7.31235 0.003421 -0.003729 -0.003051 -In 7.30541 4.36876 13.19676 -0.002961 0.000882 -0.001193 -In 4.34781 7.30175 13.21759 0.002407 -0.003062 -0.003112 -In 10.23916 4.36531 4.35591 0.003463 0.002069 0.001922 -In 4.30718 10.25674 4.30326 0.005954 0.001378 0.005736 -In 4.31121 4.31636 10.2571 0.002788 0.002798 0.002289 -In 16.1009 10.25116 10.25006 -0.0015 -0.00128 -0.001711 -In 10.24979 16.09769 10.24859 -0.000458 -0.000412 -0.000862 -In 10.25157 10.25202 16.11399 -0.000723 -0.000754 -0.001226 -In 16.09754 7.31596 7.31478 -0.000858 0.000371 0.000698 -In 13.17189 13.17397 4.395 -0.000188 5.0e-6 -0.000382 -In 13.16981 4.39037 13.17173 0.000278 -0.000583 -0.00025 -In 7.31902 16.0918 7.31811 -4.8e-5 0.000314 0.000286 -In 7.3097 7.30926 16.11399 0.000723 0.000754 -0.001226 -In 4.39146 13.1709 13.17173 -0.000278 0.000583 -0.00025 -In 10.24981 7.31258 1.46674 -0.000795 0.000234 -5.9e-5 -In 7.31146 10.24869 1.46674 0.000795 -0.000234 -5.9e-5 -In 10.24226 1.46947 7.31811 4.8e-5 -0.000314 0.000286 -In 7.31149 1.46358 10.24859 0.000458 0.000412 -0.000862 -In 1.46373 10.24531 7.31478 0.000858 -0.000371 0.000698 -In 1.46038 7.31011 10.25006 0.0015 0.00128 -0.001711 -In 4.38938 4.38731 4.395 0.000188 -5.0e-6 -0.000382 -In 16.10825 13.1781 7.31207 -0.000699 -0.002409 0.000377 -In 13.16283 16.09618 7.31382 -0.000303 0.001307 -0.000268 -In 16.10369 7.31382 13.17444 -0.000731 0.000312 -0.00083 -In 13.17751 7.31625 16.10895 -0.000755 0.00061 -0.000373 -In 7.31783 16.09587 13.16842 -0.000588 0.000168 -7.3e-5 -In 7.32041 13.18202 16.10962 -1.3e-5 -0.001437 -0.000695 -In 16.10836 10.25265 4.38812 -0.000953 -0.000621 0.001696 -In 16.10019 4.38703 10.24606 -0.000607 0.000647 -0.000921 -In 10.24566 16.09439 4.39956 0.000482 0.00059 -0.000288 -In 10.24087 4.37925 16.10962 1.3e-5 0.001437 -0.000695 -In 4.39638 16.09199 10.24401 -0.000546 0.00057 5.1e-5 -In 4.38376 10.24502 16.10895 0.000755 -0.00061 -0.000373 -In 13.1745 10.25386 1.4618 -0.000412 -0.000329 -0.000462 -In 10.25067 13.17765 1.46316 -0.000493 -0.000204 0.000434 -In 13.16489 1.46928 10.24401 0.000546 -0.00057 5.1e-5 -In 10.24345 1.4654 13.16842 0.000588 -0.000168 -7.3e-5 -In 1.46108 13.17425 10.24606 0.000607 -0.000647 -0.000921 -In 1.45758 10.24746 13.17444 0.000731 -0.000312 -0.00083 -In 7.31061 4.38363 1.46316 0.000493 0.000204 0.000434 -In 7.31562 1.46689 4.39956 -0.000482 -0.00059 -0.000288 -In 4.38677 7.30741 1.4618 0.000412 0.000329 -0.000462 -In 4.39844 1.46509 7.31382 0.000303 -0.001307 -0.000268 -In 1.45292 7.30863 4.38812 0.000953 0.000621 0.001696 -In 1.45302 4.38318 7.31207 0.000699 0.002409 0.000377 -In 16.11027 13.18116 13.18004 -0.002184 -0.000117 -0.000917 -In 13.17281 16.10988 13.17718 0.001527 -0.001687 -0.000594 -In 13.17825 13.18598 16.10328 -9.1e-5 -0.001697 -0.000849 -In 16.09946 4.37628 4.38682 -0.001218 0.0029 0.000545 -In 4.39193 16.09687 4.39101 0.000176 -0.000499 0.000409 -In 4.38302 4.3753 16.10328 9.1e-5 0.001697 -0.000849 -In 13.17293 4.37883 1.45387 0.001169 0.001217 0.002431 -In 13.16934 1.4644 4.39101 -0.000176 0.000499 0.000409 -In 4.38834 13.18244 1.45387 -0.001169 -0.001217 0.002431 -In 1.46181 13.18499 4.38682 0.001218 -0.0029 0.000545 -In 4.38847 1.4514 13.17718 -0.001527 0.001687 -0.000594 -In 1.451 4.38011 13.18004 0.002184 0.000117 -0.000917 -In 16.11515 16.12195 10.25044 -0.000808 -0.001275 0.001983 -In 16.10162 10.25399 16.10274 -0.000356 0.000668 -0.000528 -In 10.24741 16.10537 16.10065 0.001229 -0.000787 -9.8e-5 -In 16.12512 7.30693 1.43706 -0.001708 -0.000759 0.00291 -In 16.09164 1.4596 7.31418 0.000471 0.001245 -0.000283 -In 7.31489 16.11352 1.4601 8.3e-5 -0.000835 0.000682 -In 1.46963 16.10167 7.31418 -0.000471 -0.001245 -0.000283 -In 7.31387 1.45591 16.10065 -0.001229 0.000787 -9.8e-5 -In 1.45965 7.30729 16.10274 0.000356 -0.000668 -0.000528 -In 10.24639 1.44775 1.4601 -8.3e-5 0.000835 0.000682 -In 1.43616 10.25434 1.43706 0.001708 0.000759 0.00291 -In 1.44612 1.43933 10.25044 0.000808 0.001275 0.001983 -In 16.09495 16.10308 4.39076 0.000939 -0.000375 -5.3e-5 -In 16.09529 4.38307 16.09851 0.001183 0.000215 0.001019 -In 16.09658 13.18007 1.46649 0.001175 -0.000638 -0.000505 -In 4.38932 16.09948 16.09823 -0.001081 0.000161 0.000595 -In 13.17169 16.10237 1.46841 0.000854 2.4e-5 -0.000373 -In 16.09437 1.46309 13.17514 0.00111 -0.000696 9.0e-6 -In 13.17196 1.4618 16.09823 0.001081 -0.000161 0.000595 -In 1.4669 16.09818 13.17514 -0.00111 0.000696 9.0e-6 -In 1.46599 13.1782 16.09851 -0.001183 -0.000215 0.001019 -In 4.38958 1.4589 1.46841 -0.000854 -2.4e-5 -0.000373 -In 1.46469 4.3812 1.46649 -0.001175 0.000638 -0.000505 -In 1.46633 1.45819 4.39076 -0.000939 0.000375 -5.3e-5 -In 16.09959 16.10149 16.10081 0.000262 -5.0e-5 0.000334 -In 16.09818 1.46113 1.4643 0.000199 9.3e-5 0.000103 -In 1.46309 16.10014 1.4643 -0.000199 -9.3e-5 0.000103 -In 1.46168 1.45979 16.10081 -0.000262 5.0e-5 0.000334 -P 9.59545 9.48376 8.25691 0.030733 0.030109 0.028784 -P 7.96582 8.07752 8.25691 -0.030733 -0.030109 0.028784 -P 11.80599 11.78622 8.82939 -0.000662 0.000678 -0.007526 -P 11.767 8.75211 11.79716 -0.006141 0.004657 -0.00698 -P 8.77811 11.72007 11.75953 0.000491 0.000737 -0.000351 -P 11.82981 8.79244 5.74057 -0.009692 -0.000693 0.008351 -P 11.72057 5.85017 8.80373 -0.007305 0.007038 -0.006168 -P 8.76781 11.72983 5.82334 0.001113 0.002318 -0.002135 -P 8.78316 5.84121 11.75953 -0.000491 -0.000737 -0.000351 -P 5.8407 11.7111 8.80373 0.007305 -0.007038 -0.006168 -P 5.79427 8.80917 11.79716 0.006141 -0.004657 -0.00698 -P 8.79347 5.83145 5.82334 -0.001113 -0.002318 -0.002135 -P 5.73146 8.76884 5.74057 0.009692 0.000693 0.008351 -P 5.75528 5.77506 8.82939 0.000662 -0.000678 -0.007526 -P 14.64043 8.78801 8.77977 -0.002483 -0.000559 0.000821 -P 8.79052 14.63088 8.78072 -0.000743 -0.001263 0.001161 -P 8.78064 8.78064 14.66478 0.0 -0.0 -0.001024 -P 8.78064 8.78064 2.9222 0.0 -0.0 0.000781 -P 8.77076 2.9304 8.78072 0.000743 0.001263 0.001161 -P 2.92084 8.77326 8.77977 0.002483 0.000559 0.000821 -P 14.6502 11.71949 11.72136 0.000107 -0.000834 -0.000357 -P 11.71844 14.64381 11.71612 -0.000764 0.000187 0.000349 -P 11.71516 11.71544 14.64953 -0.000624 -0.000413 0.000128 -P 14.64397 11.71355 5.8521 -0.00197 -0.000675 0.001191 -P 11.69606 14.61883 5.86414 0.001509 0.001425 -3.0e-5 -P 14.63865 5.85117 11.71097 -5.5e-5 -0.000349 0.001252 -P 11.71492 5.8407 14.65687 0.000726 0.000319 -0.001418 -P 5.86204 14.62309 11.70392 -0.001705 0.002064 0.001692 -P 5.84636 11.72058 14.65687 -0.000726 -0.000319 -0.001418 -P 14.6433 5.84817 5.84497 -0.000494 0.001012 0.001002 -P 11.70795 11.71231 2.9287 0.001629 0.001037 -0.00204 -P 11.69924 2.93818 11.70392 0.001705 -0.002064 0.001692 -P 5.85662 14.6319 5.84951 0.000151 0.000127 5.0e-5 -P 5.84611 5.84584 14.64953 0.000624 0.000413 0.000128 -P 2.92263 11.71011 11.71097 5.5e-5 0.000349 0.001252 -P 11.71918 5.84173 2.91425 -0.001197 0.000393 5.8e-5 -P 11.70466 2.92938 5.84951 -0.000151 -0.000127 5.0e-5 -P 5.84209 11.71954 2.91425 0.001197 -0.000393 5.8e-5 -P 2.91798 11.7131 5.84497 0.000494 -0.001012 0.001002 -P 5.84283 2.91746 11.71612 0.000764 -0.000187 0.000349 -P 2.91108 5.84178 11.72136 -0.000107 0.000834 -0.000357 -P 5.85332 5.84897 2.9287 -0.001629 -0.001037 -0.00204 -P 5.86521 2.94244 5.86414 -0.001509 -0.001425 -3.0e-5 -P 2.91731 5.84773 5.8521 0.00197 0.000675 0.001191 -P 14.67872 14.67976 8.76751 -0.002025 -0.001766 -0.000286 -P 14.65646 8.77321 14.65636 -0.002685 0.000847 -0.002714 -P 8.78043 14.64681 14.64554 0.000547 -0.002058 -0.001974 -P 14.68902 8.79714 2.87632 -0.004382 -0.00011 0.00386 -P 14.63521 2.92659 8.78071 -0.002522 0.00212 -0.000664 -P 8.78688 14.65641 2.90805 -0.000625 -0.001783 0.002074 -P 8.78085 2.91446 14.64554 -0.000547 0.002058 -0.001974 -P 2.92606 14.63469 8.78071 0.002522 -0.00212 -0.000664 -P 2.90481 8.78806 14.65636 0.002685 -0.000847 -0.002714 -P 8.77439 2.90486 2.90805 0.000625 0.001783 0.002074 -P 2.87226 8.76413 2.87632 0.004382 0.00011 0.00386 -P 2.88255 2.88152 8.76751 0.002025 0.001766 -0.000286 -P 0.0019 11.71002 8.78036 -6.0e-6 -0.000377 0.00057 -P 0.0 8.78064 11.70985 0.0 -0.0 -0.000134 -P 11.70494 0.00287 8.78049 0.000522 -0.000125 0.000578 -P 8.78064 0.0 11.70674 0.0 -0.0 0.000405 -P 11.71272 8.7811 0.00707 -0.000428 -0.000104 -0.000482 -P 8.78077 11.7131 0.00783 -2.5e-5 -0.00039 -0.000614 -P 0.0 8.78064 5.85297 0.0 -0.0 0.001063 -P 17.55938 5.85125 8.78036 6.0e-6 0.000377 0.00057 -P 8.78064 0.0 5.85882 0.0 -0.0 -0.000209 -P 5.85633 17.5584 8.78049 -0.000522 0.000125 0.000578 -P 8.78051 5.84817 0.00783 2.5e-5 0.00039 -0.000614 -P 5.84856 8.78017 0.00707 0.000428 0.000104 -0.000482 -P 14.63816 14.64351 14.63428 0.000186 -0.000479 9.5e-5 -P 14.63231 14.6386 2.93031 0.000855 -0.000515 -0.000493 -P 14.63112 2.92534 14.6346 0.000851 0.00031 -0.000295 -P 2.93016 14.63593 14.6346 -0.000851 -0.00031 -0.000295 -P 14.63172 2.92138 2.92398 0.000854 0.000216 0.000573 -P 2.92955 14.6399 2.92398 -0.000854 -0.000216 0.000573 -P 2.92311 2.91777 14.63428 -0.000186 0.000479 9.5e-5 -P 2.92897 2.92268 2.93031 -0.000855 0.000515 -0.000493 -P 0.00358 14.64262 11.70922 0.00018 -0.001481 0.000312 -P 0.0039 11.71457 14.64046 -0.000246 0.000241 -0.001894 -P 14.63189 0.00838 11.70761 -0.000319 9.9e-5 0.00037 -P 14.63723 11.71808 0.00027 7.2e-5 4.9e-5 -7.8e-5 -P 11.7065 0.00699 14.63532 0.001155 -0.000839 -0.001206 -P 11.71052 14.64356 0.00122 0.000878 -0.000902 -0.000504 -P 0.00358 14.64545 5.84965 5.4e-5 -0.002052 0.000125 -P 14.62695 17.5603 5.85221 0.000916 0.000367 -1.0e-6 -P 17.55738 5.84671 14.64046 0.000246 -0.000241 -0.001894 -P 14.63871 5.8457 0.00027 -0.000461 0.000226 -0.000247 -P 0.00287 11.7189 2.92376 -0.000655 -0.00045 0.000809 -P 5.85477 17.55429 14.63532 -0.001155 0.000839 -0.001206 -P 5.85431 14.6467 0.00162 -0.000798 -0.001805 0.000193 -P 11.70661 17.558 2.93428 0.000815 0.000326 -0.000739 -P 17.5577 2.91866 11.70922 -0.00018 0.001481 0.000312 -P 11.70696 2.91457 0.00162 0.000798 0.001805 0.000193 -P 17.5584 5.84237 2.92376 0.000655 0.00045 0.000809 -P 2.92939 17.55289 11.70761 0.000319 -9.9e-5 0.00037 -P 17.5577 2.91582 5.84965 -5.4e-5 0.002052 0.000125 -P 2.92257 11.71557 0.00027 0.000461 -0.000226 -0.000247 -P 5.85466 0.00327 2.93428 -0.000815 -0.000326 -0.000739 -P 2.93433 0.00097 5.85221 -0.000916 -0.000367 -1.0e-6 -P 5.85075 2.91772 0.00122 -0.000878 0.000902 -0.000504 -P 2.92405 5.84319 0.00027 -7.2e-5 -4.9e-5 -7.8e-5 -P 0.0 0.0 8.7709 0.0 -0.0 0.000737 -P 0.0 8.78064 17.54022 0.0 -0.0 0.002005 -P 8.78064 0.0 17.55665 0.0 -0.0 -0.000553 -P 0.0 0.0 14.63472 0.0 -0.0 0.000286 -P 0.00086 14.63813 0.00101 -2.1e-5 0.000539 -0.000163 -P 14.63423 0.0005 0.0015 0.001075 7.0e-6 -0.000186 -P 0.0 0.0 2.9273 0.0 -0.0 -0.000771 -P 17.56041 2.92315 0.00101 2.1e-5 -0.000539 -0.000163 -P 2.92704 17.56077 0.0015 -0.001075 -7.0e-6 -0.000186 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64691211 stress="-6.43618 0.7451 0.0 0.7451 -7.07822 0.0 0.0 0.0 -6.24079" pbc="T T T" -In 10.41238 10.34901 10.4246 0.011656 0.020941 -0.006453 -In 10.42399 7.24724 7.15659 -0.020921 0.004416 0.005954 -In 7.13728 10.31404 7.15659 0.020921 -0.004416 0.005954 -In 7.1489 7.21226 10.4246 -0.011656 -0.020941 -0.006453 -In 13.17347 10.26377 7.32934 0.000113 -0.004047 -0.001922 -In 13.18829 7.33151 10.25092 -0.003079 -0.001231 0.000222 -In 10.25498 13.13624 7.34807 -0.003203 0.003751 -0.00483 -In 10.24494 7.31064 13.22007 -0.000453 0.00218 -0.002519 -In 7.34295 13.16612 10.2456 -0.003783 -0.000792 0.000785 -In 7.31633 10.25063 13.22007 0.000453 -0.00218 -0.002519 -In 10.24442 10.23864 4.38764 0.001284 0.003023 -0.001483 -In 10.21832 4.39516 10.2456 0.003783 0.000792 0.000785 -In 4.37298 10.22977 10.25092 0.003079 0.001231 0.000222 -In 7.31685 7.32264 4.38764 -0.001284 -0.003023 -0.001483 -In 7.3063 4.42504 7.34807 0.003203 -0.003751 -0.00483 -In 4.3878 7.29751 7.32934 -0.000113 0.004047 -0.001922 -In 13.25006 13.2449 10.25753 -0.005023 -0.004659 -0.003658 -In 13.21332 10.25986 13.21737 -0.003413 -0.001745 -0.00307 -In 10.25612 13.19245 13.19664 6.7e-5 -0.000823 -0.000361 -In 13.25385 7.30422 4.30349 -0.008704 0.004211 0.008246 -In 13.17608 4.38668 7.31213 -0.003526 0.00337 -0.000866 -In 7.3218 13.19584 4.35601 -0.001208 -0.001205 0.001575 -In 4.38519 13.1746 7.31213 0.003526 -0.00337 -0.000866 -In 7.30515 4.36882 13.19664 -6.7e-5 0.000823 -0.000361 -In 4.34795 7.30142 13.21737 0.003413 0.001745 -0.00307 -In 10.23947 4.36543 4.35601 0.001208 0.001205 0.001575 -In 4.30743 10.25705 4.30349 0.008704 -0.004211 0.008246 -In 4.31121 4.31637 10.25753 0.005023 0.004659 -0.003658 -In 16.10078 10.2511 10.24998 -0.000663 -0.001582 -0.001716 -In 10.24976 16.09765 10.24856 -0.00071 0.000105 -0.001101 -In 10.25153 10.25198 16.11386 -0.000831 -0.001026 -6.1e-5 -In 16.09749 7.31595 7.31483 -0.000712 0.00109 0.000963 -In 13.17187 13.17396 4.39497 0.000406 0.000341 -0.000274 -In 13.16982 4.39034 13.17171 0.000571 -0.000808 0.000124 -In 7.319 16.09182 7.31814 0.000467 2.1e-5 0.000415 -In 7.30974 7.30929 16.11386 0.000831 0.001026 -6.1e-5 -In 4.39145 13.17093 13.17171 -0.000571 0.000808 0.000124 -In 10.24976 7.31257 1.46672 -0.000775 0.000881 4.3e-5 -In 7.31152 10.24871 1.46672 0.000775 -0.000881 4.3e-5 -In 10.24228 1.46945 7.31814 -0.000467 -2.1e-5 0.000415 -In 7.31151 1.46363 10.24856 0.00071 -0.000105 -0.001101 -In 1.46379 10.24532 7.31483 0.000712 -0.00109 0.000963 -In 1.4605 7.31018 10.24998 0.000663 0.001582 -0.001716 -In 4.38941 4.38731 4.39497 -0.000406 -0.000341 -0.000274 -In 16.10821 13.17793 7.31213 -0.000725 -0.001598 -0.0001 -In 13.1628 16.09625 7.31382 0.000662 0.001407 -5.9e-5 -In 16.10363 7.31382 13.17436 -0.00048 0.000871 -3.8e-5 -In 13.17745 7.31628 16.10889 -7.7e-5 0.000831 -0.000144 -In 7.31777 16.09588 13.16839 0.000172 0.00024 0.000769 -In 7.3204 13.18191 16.10955 3.7e-5 -0.000689 -0.000577 -In 16.10829 10.2526 4.38822 -0.00106 -0.000465 0.001559 -In 16.10016 4.38707 10.24602 -0.000968 0.000384 -0.001122 -In 10.24568 16.09444 4.39953 0.000509 0.000271 -0.00036 -In 10.24088 4.37937 16.10955 -3.7e-5 0.000689 -0.000577 -In 4.39634 16.09203 10.24407 -0.000687 0.000175 -0.000803 -In 4.38383 10.245 16.10889 7.7e-5 -0.000831 -0.000144 -In 13.17446 10.25385 1.46176 0.000151 -0.000644 -0.00064 -In 10.25061 13.17763 1.46318 -0.000257 0.000138 0.000255 -In 13.16493 1.46924 10.24407 0.000687 -0.000175 -0.000803 -In 10.2435 1.4654 13.16839 -0.000172 -0.00024 0.000769 -In 1.46111 13.1742 10.24602 0.000968 -0.000384 -0.001122 -In 1.45764 10.24745 13.17436 0.00048 -0.000871 -3.8e-5 -In 7.31066 4.38364 1.46318 0.000257 -0.000138 0.000255 -In 7.31559 1.46684 4.39953 -0.000509 -0.000271 -0.00036 -In 4.38681 7.30743 1.46176 -0.000151 0.000644 -0.00064 -In 4.39848 1.46502 7.31382 -0.000662 -0.001407 -5.9e-5 -In 1.45298 7.30868 4.38822 0.00106 0.000465 0.001559 -In 1.45307 4.38334 7.31213 0.000725 0.001598 -0.0001 -In 16.11008 13.18116 13.17995 -0.000626 -0.000217 -0.000218 -In 13.17293 16.10974 13.17712 0.00081 -0.000633 -5.7e-5 -In 13.17824 13.18584 16.10317 4.2e-5 -0.001015 0.000145 -In 16.09936 4.3765 4.38684 -0.000359 0.001741 0.000767 -In 4.39196 16.09682 4.39103 -0.000298 3.7e-5 0.000365 -In 4.38304 4.37543 16.10317 -4.2e-5 0.001015 0.000145 -In 13.17302 4.37892 1.45405 0.000689 0.000766 0.001437 -In 13.16932 1.46445 4.39103 0.000298 -3.7e-5 0.000365 -In 4.38825 13.18235 1.45405 -0.000689 -0.000766 0.001437 -In 1.46192 13.18478 4.38684 0.000359 -0.001741 0.000767 -In 4.38835 1.45154 13.17712 -0.00081 0.000633 -5.7e-5 -In 1.45119 4.38011 13.17995 0.000626 0.000217 -0.000218 -In 16.1151 16.12187 10.2507 -0.000831 -0.001454 -0.001332 -In 16.10159 10.2541 16.10269 -0.000129 -0.001417 -0.000597 -In 10.24753 16.10532 16.10064 -0.000136 -0.00091 -0.000496 -In 16.12503 7.30678 1.43721 -0.002407 0.001824 0.003272 -In 16.09168 1.45967 7.31416 6.1e-5 0.001591 0.000416 -In 7.31486 16.11347 1.46015 0.000752 -0.001056 8.3e-5 -In 1.4696 16.10161 7.31416 -6.1e-5 -0.001591 0.000416 -In 7.31375 1.45596 16.10064 0.000136 0.00091 -0.000496 -In 1.45968 7.30717 16.10269 0.000129 0.001417 -0.000597 -In 10.24641 1.44781 1.46015 -0.000752 0.001056 8.3e-5 -In 1.43624 10.2545 1.43721 0.002407 -0.001824 0.003272 -In 1.44617 1.43941 10.2507 0.000831 0.001454 -0.001332 -In 16.09501 16.10306 4.39075 0.000742 -0.000655 7.0e-6 -In 16.09538 4.38308 16.09859 0.000783 0.000411 0.000274 -In 16.09667 13.18002 1.46644 0.000704 -0.000294 -0.00016 -In 4.38922 16.09949 16.09827 -0.000349 -0.000184 0.000188 -In 13.17174 16.10239 1.46837 0.000977 -0.000483 -0.000203 -In 16.09446 1.46303 13.17513 0.000467 0.000105 7.2e-5 -In 13.17205 1.46178 16.09827 0.000349 0.000184 0.000188 -In 1.46681 16.09825 13.17513 -0.000467 -0.000105 7.2e-5 -In 1.4659 13.17819 16.09859 -0.000783 -0.000411 0.000274 -In 4.38954 1.45888 1.46837 -0.000977 0.000483 -0.000203 -In 1.46461 4.38126 1.46644 -0.000704 0.000294 -0.00016 -In 1.46626 1.45821 4.39075 -0.000742 0.000655 7.0e-6 -In 16.09961 16.10148 16.10082 0.000186 -0.0001 0.000378 -In 16.09819 1.46114 1.4643 0.000225 0.000102 0.000267 -In 1.46309 16.10013 1.4643 -0.000225 -0.000102 0.000267 -In 1.46167 1.45979 16.10082 -0.000186 0.0001 0.000378 -P 9.59608 9.4844 8.25801 0.010944 0.017381 0.022367 -P 7.9652 8.07687 8.25801 -0.010944 -0.017381 0.022367 -P 11.80572 11.78594 8.82868 0.008976 0.013386 -0.006233 -P 11.76653 8.75243 11.79659 -0.0041 0.006291 -0.004351 -P 8.77822 11.72003 11.75944 0.000952 0.002681 0.000167 -P 11.82909 8.79262 5.74128 -0.007506 -0.006142 0.00307 -P 11.72021 5.85056 8.80336 -0.008188 0.006693 -0.00603 -P 8.76793 11.7299 5.82329 0.000983 0.004529 -0.005498 -P 8.78306 5.84125 11.75944 -0.000952 -0.002681 0.000167 -P 5.84106 11.71071 8.80336 0.008188 -0.006693 -0.00603 -P 5.79474 8.80884 11.79659 0.0041 -0.006291 -0.004351 -P 8.79335 5.83138 5.82329 -0.000983 -0.004529 -0.005498 -P 5.73219 8.76866 5.74128 0.007506 0.006142 0.00307 -P 5.75556 5.77533 8.82868 -0.008976 -0.013386 -0.006233 -P 14.64029 8.78799 8.77981 -0.002732 -0.001023 0.000844 -P 8.79048 14.63085 8.78078 -0.00111 -0.002368 0.00103 -P 8.78064 8.78064 14.66475 -0.0 0.0 -0.001429 -P 8.78064 8.78064 2.92222 -0.0 0.0 0.002139 -P 8.7708 2.93043 8.78078 0.00111 0.002368 0.00103 -P 2.92098 8.77329 8.77981 0.002732 0.001023 0.000844 -P 14.65016 11.71944 11.72134 0.00098 -0.000778 -0.000812 -P 11.7184 14.64378 11.71612 -0.000502 0.001075 0.000252 -P 11.71514 11.7154 14.64956 -0.000598 -9.5e-5 -0.000115 -P 14.64387 11.71353 5.85214 -0.00262 -0.001455 0.001666 -P 11.69619 14.61893 5.86415 0.00058 0.000973 -0.00073 -P 14.63867 5.85115 11.71106 -0.000748 -0.000487 0.000176 -P 11.71498 5.84072 14.65682 0.000126 0.000577 -0.002216 -P 5.86194 14.62323 11.704 -0.002131 0.001713 0.001631 -P 5.8463 11.72056 14.65682 -0.000126 -0.000577 -0.002216 -P 14.64324 5.84827 5.84501 0.00015 0.000596 0.001251 -P 11.70809 11.71235 2.92859 0.000682 0.001373 -0.001893 -P 11.69933 2.93804 11.704 0.002131 -0.001713 0.001631 -P 5.85664 14.63189 5.8495 -0.000116 0.000736 0.000415 -P 5.84614 5.84588 14.64956 0.000598 9.5e-5 -0.000115 -P 2.92261 11.71012 11.71106 0.000748 0.000487 0.000176 -P 11.7191 5.84177 2.91431 -0.000875 0.000414 -0.001077 -P 11.70464 2.92939 5.8495 0.000116 -0.000736 0.000415 -P 5.84217 11.71951 2.91431 0.000875 -0.000414 -0.001077 -P 2.91804 11.71301 5.84501 -0.00015 -0.000596 0.001251 -P 5.84287 2.91749 11.71612 0.000502 -0.001075 0.000252 -P 2.91112 5.84183 11.72134 -0.00098 0.000778 -0.000812 -P 5.85318 5.84892 2.92859 -0.000682 -0.001373 -0.001893 -P 5.86509 2.94234 5.86415 -0.00058 -0.000973 -0.00073 -P 2.91741 5.84775 5.85214 0.00262 0.001455 0.001666 -P 14.67857 14.67961 8.76741 -0.001308 -0.000989 0.001995 -P 14.6563 8.77321 14.65622 -0.002314 0.002436 -0.002688 -P 8.78043 14.64669 14.64544 0.001365 -0.001406 -0.001673 -P 14.6887 8.79721 2.87663 -0.003277 -0.002194 0.002671 -P 14.63507 2.92671 8.78068 -0.002695 0.00234 -0.001436 -P 8.78688 14.65631 2.90817 -0.001413 -0.001869 0.002254 -P 8.78085 2.91458 14.64544 -0.001365 0.001406 -0.001673 -P 2.92621 14.63457 8.78068 0.002695 -0.00234 -0.001436 -P 2.90497 8.78807 14.65622 0.002314 -0.002436 -0.002688 -P 8.7744 2.90496 2.90817 0.001413 0.001869 0.002254 -P 2.87258 8.76407 2.87663 0.003277 0.002194 0.002671 -P 2.88271 2.88167 8.76741 0.001308 0.000989 0.001995 -P 0.0019 11.71 8.78036 4.3e-5 -0.000782 0.001041 -P 0.0 8.78064 11.70985 -0.0 0.0 -0.000762 -P 11.70497 0.00286 8.78049 0.000331 -4.5e-5 0.00105 -P 8.78064 0.0 11.70677 -0.0 0.0 1.7e-5 -P 11.7127 8.7811 0.00707 -0.000782 -1.8e-5 -0.000719 -P 8.78075 11.71308 0.00782 0.000391 -0.000433 -0.000982 -P 0.0 8.78064 5.85302 -0.0 0.0 0.001251 -P 17.55938 5.85127 8.78036 -4.3e-5 0.000782 0.001041 -P 8.78064 0.0 5.8588 -0.0 0.0 -2.5e-5 -P 5.8563 17.55841 8.78049 -0.000331 4.5e-5 0.00105 -P 8.78052 5.8482 0.00782 -0.000391 0.000433 -0.000982 -P 5.84857 8.78018 0.00707 0.000782 1.8e-5 -0.000719 -P 14.63818 14.64349 14.63429 0.000134 -0.000655 0.000376 -P 14.63236 14.63856 2.9303 0.000845 -0.000334 -0.000738 -P 14.63115 2.92537 14.6346 0.001309 2.4e-5 -0.00014 -P 2.93012 14.6359 14.6346 -0.001309 -2.4e-5 -0.00014 -P 14.63177 2.92139 2.92401 0.000846 0.000297 0.000891 -P 2.9295 14.63989 2.92401 -0.000846 -0.000297 0.000891 -P 2.9231 2.91779 14.63429 -0.000134 0.000655 0.000376 -P 2.92892 2.92272 2.9303 -0.000845 0.000334 -0.000738 -P 0.00358 14.64255 11.7092 0.00039 -0.001707 0.000865 -P 0.00389 11.71455 14.64038 -0.000423 0.00085 -0.002148 -P 14.63188 0.00838 11.70759 -0.000168 0.000101 0.001186 -P 14.63726 11.71807 0.00028 -0.000356 0.00018 -8.1e-5 -P 11.70654 0.00694 14.63527 0.001931 -0.000826 -0.001237 -P 11.71056 14.64353 0.0012 0.001089 -0.001385 -0.00041 -P 0.00357 14.64535 5.84967 0.000225 -0.00272 -8.2e-5 -P 14.62703 17.56032 5.85222 0.000309 0.000416 -0.000265 -P 17.55738 5.84673 14.64038 0.000423 -0.00085 -0.002148 -P 14.63871 5.84573 0.00029 -0.000935 9.2e-5 -0.000551 -P 0.00284 11.71887 2.92379 -0.000992 -0.000502 0.00142 -P 5.85474 17.55434 14.63527 -0.001931 0.000826 -0.001237 -P 5.85428 14.64661 0.00163 -0.001011 -0.001856 0.000239 -P 11.70666 17.55802 2.93422 0.000884 0.00033 -0.000364 -P 17.5577 2.91873 11.7092 -0.00039 0.001707 0.000865 -P 11.707 2.91467 0.00163 0.001011 0.001856 0.000239 -P 17.55843 5.84241 2.92379 0.000992 0.000502 0.00142 -P 2.9294 17.55289 11.70759 0.000168 -0.000101 0.001186 -P 17.55771 2.91592 5.84967 -0.000225 0.00272 -8.2e-5 -P 2.92256 11.71554 0.00029 0.000935 -9.2e-5 -0.000551 -P 5.85462 0.00325 2.93422 -0.000884 -0.00033 -0.000364 -P 2.93424 0.00095 5.85222 -0.000309 -0.000416 -0.000265 -P 5.85071 2.91775 0.0012 -0.001089 0.001385 -0.00041 -P 2.92402 5.8432 0.00028 0.000356 -0.00018 -8.1e-5 -P 0.0 0.0 8.77085 -0.0 0.0 0.00277 -P 0.0 8.78064 17.54037 -0.0 0.0 0.001444 -P 8.78064 0.0 17.55662 -0.0 0.0 -0.000356 -P 0.0 0.0 14.63474 -0.0 0.0 0.000447 -P 0.00087 14.63816 0.00101 -0.000182 0.000474 -6.3e-5 -P 14.63429 0.00051 0.0015 0.001034 -0.000107 -0.000134 -P 0.0 0.0 2.92726 -0.0 0.0 -0.000609 -P 17.56041 2.92312 0.00101 0.000182 -0.000474 -6.3e-5 -P 2.92698 17.56077 0.0015 -0.001034 0.000107 -0.000134 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64730889 stress="-6.4593 0.74311 0.0 0.74311 -7.08141 0.0 0.0 0.0 -6.2234" pbc="T T T" -In 10.41499 10.35305 10.42326 -0.000698 0.00565 0.02073 -In 10.42013 7.24839 7.15727 -0.011047 0.002402 0.01095 -In 7.14114 10.31288 7.15727 0.011047 -0.002402 0.01095 -In 7.14629 7.20823 10.42326 0.000698 -0.00565 0.02073 -In 13.1729 10.26342 7.32934 0.00645 -0.006048 -0.004701 -In 13.1879 7.33125 10.25115 -0.003645 -7.4e-5 -0.001654 -In 10.25464 13.1363 7.3473 -0.003788 0.008709 -0.002698 -In 10.2449 7.31065 13.21991 -0.00086 0.005343 -0.005172 -In 7.34231 13.1661 10.24608 -0.001737 -0.002264 -0.003205 -In 7.31637 10.25063 13.21991 0.00086 -0.005343 -0.005172 -In 10.24455 10.2393 4.38764 0.001824 -0.000689 -0.003687 -In 10.21897 4.39517 10.24608 0.001737 0.002264 -0.003205 -In 4.37338 10.23003 10.25115 0.003645 7.4e-5 -0.001654 -In 7.31672 7.32197 4.38764 -0.001824 0.000689 -0.003687 -In 7.30664 4.42498 7.3473 0.003788 -0.008709 -0.002698 -In 4.38837 7.29786 7.32934 -0.00645 0.006048 -0.004701 -In 13.25005 13.24488 10.25839 -0.00958 -0.008444 -0.016083 -In 13.21305 10.26053 13.21693 -0.005321 -0.012101 -0.002625 -In 10.25663 13.19231 13.19639 -0.006211 -0.000666 0.00152 -In 13.25336 7.3036 4.30394 -0.014217 0.015804 0.013331 -In 13.17562 4.38722 7.31171 -0.003464 0.002241 0.00388 -In 7.32117 13.19558 4.3562 0.003864 0.000732 0.000862 -In 4.38566 13.17405 7.31171 0.003464 -0.002241 0.00388 -In 7.30464 4.36896 13.19639 0.006211 0.000666 0.00152 -In 4.34823 7.30074 13.21693 0.005321 0.012101 -0.002625 -In 10.2401 4.36569 4.3562 -0.003864 -0.000732 0.000862 -In 4.30791 10.25767 4.30394 0.014217 -0.015804 0.013331 -In 4.31122 4.3164 10.25839 0.00958 0.008444 -0.016083 -In 16.10054 10.25096 10.24981 0.001241 -0.002297 -0.001864 -In 10.24972 16.09755 10.24851 -0.001321 0.001105 -0.001768 -In 10.25145 10.25191 16.11358 -0.00109 -0.00167 0.002559 -In 16.09737 7.31593 7.31494 -0.000331 0.002787 0.001428 -In 13.17182 13.17395 4.39491 0.001577 0.00099 -0.000132 -In 13.16985 4.39029 13.17167 0.001191 -0.00127 0.000823 -In 7.31896 16.09187 7.3182 0.001602 -0.000517 0.00066 -In 7.30983 7.30936 16.11358 0.00109 0.00167 0.002559 -In 4.39143 13.17099 13.17167 -0.001191 0.00127 0.000823 -In 10.24965 7.31255 1.46668 -0.00081 0.002406 0.000283 -In 7.31163 10.24873 1.46668 0.00081 -0.002406 0.000283 -In 10.24231 1.4694 7.3182 -0.001602 0.000517 0.00066 -In 7.31156 1.46372 10.24851 0.001321 -0.001105 -0.001768 -In 1.46391 10.24534 7.31494 0.000331 -0.002787 0.001428 -In 1.46074 7.31031 10.24981 -0.001241 0.002297 -0.001864 -In 4.38946 4.38732 4.39491 -0.001577 -0.00099 -0.000132 -In 16.10811 13.17761 7.31225 -0.000735 0.000163 -0.001203 -In 13.16272 16.09639 7.3138 0.002655 0.001614 0.000328 -In 16.10351 7.31382 13.17421 1.8e-5 0.002066 0.001669 -In 13.17731 7.31633 16.10877 0.001447 0.001346 0.000467 -In 7.31766 16.09589 13.16834 0.001776 0.000368 0.002603 -In 7.32039 13.18168 16.10942 0.000178 0.001021 -0.000194 -In 16.10817 10.2525 4.38842 -0.00128 -0.000148 0.001228 -In 16.10009 4.38716 10.24596 -0.001672 -0.000243 -0.001537 -In 10.24573 16.09453 4.39947 0.000535 -0.000435 -0.000483 -In 10.24089 4.37959 16.10942 -0.000178 -0.001021 -0.000194 -In 4.39626 16.09212 10.24417 -0.000901 -0.000771 -0.002874 -In 4.38397 10.24494 16.10877 -0.001447 -0.001346 0.000467 -In 13.17439 10.25382 1.4617 0.001332 -0.001299 -0.000907 -In 10.2505 13.17761 1.4632 0.000354 0.000873 -5.6e-5 -In 13.16501 1.46915 10.24417 0.000901 0.000771 -0.002874 -In 10.24362 1.46538 13.16834 -0.001776 -0.000368 0.002603 -In 1.46119 13.17411 10.24596 0.001672 0.000243 -0.001537 -In 1.45776 10.24745 13.17421 -1.8e-5 -0.002066 0.001669 -In 7.31077 4.38367 1.4632 -0.000354 -0.000873 -5.6e-5 -In 7.31554 1.46674 4.39947 -0.000535 0.000435 -0.000483 -In 4.38689 7.30746 1.4617 -0.001332 0.001299 -0.000907 -In 4.39856 1.46488 7.3138 -0.002655 -0.001614 0.000328 -In 1.45311 7.30877 4.38842 0.00128 0.000148 0.001228 -In 1.45316 4.38367 7.31225 0.000735 -0.000163 -0.001203 -In 16.10971 13.18116 13.17978 0.002799 -0.000379 0.001362 -In 13.17317 16.10945 13.177 -0.0007 0.001715 0.001159 -In 13.17821 13.18557 16.10296 0.000358 0.000543 0.002403 -In 16.09914 4.37694 4.38689 0.001556 -0.000897 0.001227 -In 4.39201 16.09671 4.39107 -0.001347 0.001301 0.000258 -In 4.38307 4.3757 16.10296 -0.000358 -0.000543 0.002403 -In 13.17321 4.3791 1.4544 -0.000358 -0.000276 -0.000768 -In 13.16927 1.46456 4.39107 0.001347 -0.001301 0.000258 -In 4.38807 13.18218 1.4544 0.000358 0.000276 -0.000768 -In 1.46213 13.18433 4.38689 -0.001556 0.000897 0.001227 -In 4.38811 1.45183 13.177 0.0007 -0.001715 0.001159 -In 1.45157 4.38011 13.17978 -0.002799 0.000379 0.001362 -In 16.115 16.12172 10.25125 -0.000801 -0.001733 -0.008637 -In 16.10153 10.25434 16.10259 0.000353 -0.005863 -0.000667 -In 10.24777 16.10522 16.10061 -0.003109 -0.001132 -0.001213 -In 16.12487 7.30646 1.43751 -0.003787 0.007584 0.003948 -In 16.09175 1.4598 7.31413 -0.000531 0.002476 0.001783 -In 7.31482 16.11336 1.46025 0.002172 -0.001513 -0.001121 -In 1.46953 16.10148 7.31413 0.000531 -0.002476 0.001783 -In 7.3135 1.45606 16.10061 0.003109 0.001132 -0.001213 -In 1.45975 7.30694 16.10259 -0.000353 0.005863 -0.000667 -In 10.24645 1.44791 1.46025 -0.002172 0.001513 -0.001121 -In 1.4364 10.25481 1.43751 0.003787 -0.007584 0.003948 -In 1.44627 1.43956 10.25125 0.000801 0.001733 -0.008637 -In 16.09514 16.10303 4.39075 0.000325 -0.001215 0.000165 -In 16.09555 4.3831 16.09874 -0.000189 0.000798 -0.001364 -In 16.09685 13.1799 1.46633 -0.000433 0.000561 0.000694 -In 4.38904 16.09953 16.09835 0.001334 -0.00093 -0.000668 -In 13.17183 16.10243 1.46828 0.001124 -0.001634 0.000356 -In 16.09464 1.4629 13.17511 -0.000941 0.001819 0.000248 -In 13.17224 1.46175 16.09835 -0.001334 0.00093 -0.000668 -In 1.46663 16.09838 13.17511 0.000941 -0.001819 0.000248 -In 1.46573 13.17817 16.09874 0.000189 -0.000798 -0.001364 -In 4.38945 1.45885 1.46828 -0.001124 0.001634 0.000356 -In 1.46443 4.38137 1.46633 0.000433 -0.000561 0.000694 -In 1.46613 1.45825 4.39075 -0.000325 0.001215 0.000165 -In 16.09964 16.10148 16.10083 4.3e-5 -0.000164 0.000324 -In 16.0982 1.46117 1.46429 0.000272 -3.5e-5 0.000674 -In 1.46307 16.10011 1.46429 -0.000272 3.5e-5 0.000674 -In 1.46164 1.4598 16.10083 -4.3e-5 0.000164 0.000324 -P 9.59735 9.4857 8.26022 -0.028568 -0.008098 0.009262 -P 7.96393 8.07557 8.26022 0.028568 0.008098 0.009262 -P 11.80516 11.78539 8.82724 0.02843 0.039039 -0.003784 -P 11.76559 8.75309 11.79545 8.7e-5 0.009661 0.000975 -P 8.77843 11.71995 11.75926 0.001996 0.00661 0.001179 -P 11.82763 8.79298 5.74272 -0.003188 -0.016992 -0.007514 -P 11.7195 5.85134 8.80261 -0.009899 0.005898 -0.00566 -P 8.76817 11.73004 5.8232 0.000699 0.008995 -0.012292 -P 8.78285 5.84133 11.75926 -0.001996 -0.00661 0.001179 -P 5.84178 11.70994 8.80261 0.009899 -0.005898 -0.00566 -P 5.79568 8.80819 11.79545 -8.7e-5 -0.009661 0.000975 -P 8.79311 5.83124 5.8232 -0.000699 -0.008995 -0.012292 -P 5.73364 8.76829 5.74272 0.003188 0.016992 -0.007514 -P 5.75611 5.77588 8.82724 -0.02843 -0.039039 -0.003784 -P 14.64002 8.78794 8.77989 -0.003236 -0.001943 0.000925 -P 8.79039 14.63078 8.78091 -0.001841 -0.004633 0.000801 -P 8.78064 8.78064 14.66469 -0.0 -0.0 -0.002257 -P 8.78064 8.78064 2.92225 -0.0 -0.0 0.004916 -P 8.77088 2.93049 8.78091 0.001841 0.004633 0.000801 -P 2.92125 8.77334 8.77989 0.003236 0.001943 0.000925 -P 14.65007 11.71935 11.72128 0.002739 -0.000635 -0.001718 -P 11.71832 14.64373 11.71613 5.1e-5 0.002857 6.0e-5 -P 11.71508 11.71532 14.64961 -0.000518 0.00058 -0.000642 -P 14.64366 11.71349 5.85223 -0.00392 -0.003009 0.002639 -P 11.69644 14.61914 5.86418 -0.0013 2.8e-5 -0.002129 -P 14.6387 5.85113 11.71123 -0.002134 -0.000766 -0.001986 -P 11.7151 5.84075 14.65672 -0.001107 0.001084 -0.003821 -P 5.86176 14.62352 11.70416 -0.002971 0.000993 0.001525 -P 5.84617 11.72052 14.65672 0.001107 -0.001084 -0.003821 -P 14.64311 5.84845 5.84508 0.001444 -0.000273 0.001728 -P 11.70836 11.71244 2.92835 -0.001247 0.002065 -0.001589 -P 11.69952 2.93776 11.70416 0.002971 -0.000993 0.001525 -P 5.85668 14.63187 5.84947 -0.000663 0.001955 0.001143 -P 5.84619 5.84595 14.64961 0.000518 -0.00058 -0.000642 -P 2.92257 11.71015 11.71123 0.002134 0.000766 -0.001986 -P 11.71895 5.84185 2.91443 -0.000196 0.00044 -0.003359 -P 11.70459 2.9294 5.84947 0.000663 -0.001955 0.001143 -P 5.84232 11.71943 2.91443 0.000196 -0.00044 -0.003359 -P 2.91816 11.71282 5.84508 -0.001444 0.000273 0.001728 -P 5.84295 2.91755 11.71613 -5.1e-5 -0.002857 6.0e-5 -P 2.9112 5.84193 11.72128 -0.002739 0.000635 -0.001718 -P 5.85291 5.84884 2.92835 0.001247 -0.002065 -0.001589 -P 5.86483 2.94213 5.86418 0.0013 -2.8e-5 -0.002129 -P 2.91761 5.84778 5.85223 0.00392 0.003009 0.002639 -P 14.67824 14.6793 8.7672 0.000138 0.000575 0.006652 -P 14.65599 8.7732 14.65594 -0.001532 0.005674 -0.00262 -P 8.78043 14.64644 14.64524 0.003045 -7.0e-5 -0.001068 -P 14.68805 8.79734 2.87724 -0.001003 -0.00641 0.000233 -P 14.63478 2.92695 8.78061 -0.002984 0.002733 -0.002972 -P 8.78687 14.65611 2.90841 -0.003017 -0.002018 0.002586 -P 8.78085 2.91483 14.64524 -0.003045 7.0e-5 -0.001068 -P 2.9265 14.63433 8.78061 0.002984 -0.002733 -0.002972 -P 2.90529 8.78808 14.65594 0.001532 -0.005674 -0.00262 -P 8.77441 2.90516 2.90841 0.003017 0.002018 0.002586 -P 2.87323 8.76394 2.87724 0.001003 0.00641 0.000233 -P 2.88303 2.88197 8.7672 -0.000138 -0.000575 0.006652 -P 0.0019 11.70996 8.78036 0.000139 -0.001592 0.002027 -P 0.0 8.78064 11.70984 -0.0 -0.0 -0.002019 -P 11.70503 0.00285 8.7805 -4.4e-5 0.000112 0.002045 -P 8.78064 -0.0 11.70682 -0.0 -0.0 -0.000752 -P 11.71268 8.78108 0.00705 -0.001506 0.00015 -0.001222 -P 8.78073 11.71303 0.00781 0.001229 -0.000521 -0.001748 -P 0.0 8.78064 5.85314 -0.0 -0.0 0.001619 -P 17.55938 5.85132 8.78036 -0.000139 0.001592 0.002027 -P 8.78064 -0.0 5.85876 -0.0 -0.0 0.000351 -P 5.85625 17.55842 8.7805 4.4e-5 -0.000112 0.002045 -P 8.78055 5.84825 0.00781 -0.001229 0.000521 -0.001748 -P 5.8486 8.78019 0.00705 0.001506 -0.00015 -0.001222 -P 14.63821 14.64344 14.6343 1.2e-5 -0.001019 0.000929 -P 14.63247 14.63848 2.93028 0.000819 3.7e-5 -0.00125 -P 14.63123 2.92542 14.63458 0.002247 -0.000565 0.000171 -P 2.93005 14.63585 14.63458 -0.002247 0.000565 0.000171 -P 14.63188 2.92141 2.92407 0.000816 0.000475 0.001532 -P 2.92939 14.63986 2.92407 -0.000816 -0.000475 0.001532 -P 2.92307 2.91783 14.6343 -1.2e-5 0.001019 0.000929 -P 2.92881 2.92279 2.93028 -0.000819 -3.7e-5 -0.00125 -P 0.00358 14.64241 11.70917 0.000793 -0.002158 0.002014 -P 0.00388 11.71451 14.64021 -0.000805 0.002112 -0.002669 -P 14.63186 0.00838 11.70755 0.00013 8.5e-5 0.002877 -P 14.63732 11.71805 0.00028 -0.001216 0.000466 -0.000106 -P 11.70661 0.00684 14.63517 0.003532 -0.000813 -0.001324 -P 11.71064 14.64347 0.00116 0.001538 -0.002376 -0.000245 -P 0.00354 14.64516 5.84969 0.00058 -0.004039 -0.000506 -P 14.6272 17.56036 5.85223 -0.000929 0.000515 -0.000806 -P 17.5574 5.84677 14.64021 0.000805 -0.002112 -0.002669 -P 14.63872 5.84579 0.00031 -0.001901 -0.000189 -0.00116 -P 0.00279 11.7188 2.92385 -0.001668 -0.000582 0.002651 -P 5.85467 17.55443 14.63517 -0.003532 0.000813 -0.001324 -P 5.8542 14.64641 0.00167 -0.001452 -0.001946 0.000336 -P 11.70674 17.55806 2.93411 0.001026 0.000341 0.000411 -P 17.55769 2.91887 11.70917 -0.000793 0.002158 0.002014 -P 11.70707 2.91486 0.00167 0.001452 0.001946 0.000336 -P 17.55849 5.84248 2.92385 0.001668 0.000582 0.002651 -P 2.92942 17.55289 11.70755 -0.00013 -8.5e-5 0.002877 -P 17.55773 2.91612 5.84969 -0.00058 0.004039 -0.000506 -P 2.92255 11.71549 0.00031 0.001901 0.000189 -0.00116 -P 5.85453 0.00322 2.93411 -0.001026 -0.000341 0.000411 -P 2.93407 0.00091 5.85223 0.000929 -0.000515 -0.000806 -P 5.85063 2.9178 0.00116 -0.001538 0.002376 -0.000245 -P 2.92396 5.84322 0.00028 0.001216 -0.000466 -0.000106 -P 0.0 -0.0 8.77075 -0.0 -0.0 0.006884 -P 0.0 8.78064 17.54068 -0.0 -0.0 0.000291 -P 8.78064 -0.0 17.55656 -0.0 -0.0 4.3e-5 -P 0.0 -0.0 14.63477 -0.0 -0.0 0.000767 -P 0.00088 14.63821 0.00101 -0.000517 0.000349 0.000126 -P 14.63441 0.00052 0.00149 0.00094 -0.000339 -4.6e-5 -P 0.0 -0.0 2.92718 -0.0 -0.0 -0.000298 -P 17.56039 2.92306 0.00101 0.000517 -0.000349 0.000126 -P 2.92686 17.56076 0.00149 -0.00094 0.000339 -4.6e-5 -217 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1048.64766547 stress="-6.45967 0.74456 0.0 0.74456 -7.07564 0.0 0.0 0.0 -6.21994" pbc="T T T" -In 10.41587 10.35459 10.42334 -0.001946 0.004347 0.01904 -In 10.41851 7.24885 7.15778 -0.008567 0.00053 0.008677 -In 7.14277 10.31242 7.15778 0.008567 -0.00053 0.008677 -In 7.1454 7.20668 10.42334 0.001946 -0.004347 0.01904 -In 13.17287 10.26314 7.32922 0.00574 -0.006024 -0.004784 -In 13.18766 7.33115 10.25119 -0.004039 0.000129 -0.001852 -In 10.25442 13.13654 7.34696 -0.003234 0.009139 -0.002218 -In 10.24487 7.31079 13.21973 -0.000888 0.005231 -0.005535 -In 7.34204 13.16604 10.24616 -0.001466 -0.002019 -0.003483 -In 7.31641 10.25048 13.21973 0.000888 -0.005231 -0.005535 -In 10.24465 10.23952 4.38755 0.002287 -0.001625 -0.00393 -In 10.21924 4.39523 10.24616 0.001466 0.002019 -0.003483 -In 4.37361 10.23012 10.25119 0.004039 -0.000129 -0.001852 -In 7.31663 7.32176 4.38755 -0.002287 0.001625 -0.00393 -In 7.30685 4.42473 7.34696 0.003234 -0.009139 -0.002218 -In 4.3884 7.29814 7.32922 -0.00574 0.006024 -0.004784 -In 13.2498 13.24465 10.25827 -0.005742 -0.004556 -0.012545 -In 13.21281 10.26045 13.21671 -0.004293 -0.010862 -0.002001 -In 10.25665 13.19225 13.19635 -0.005717 0.000252 0.002009 -In 13.25282 7.3038 4.30445 -0.012224 0.013694 0.011226 -In 13.17536 4.38747 7.31166 -0.003382 0.002254 0.003996 -In 7.32106 13.19551 4.35628 0.002726 0.001785 -0.000481 -In 4.38591 13.17381 7.31166 0.003382 -0.002254 0.003996 -In 7.30462 4.36902 13.19635 0.005717 -0.000252 0.002009 -In 4.34846 7.30083 13.21671 0.004293 0.010862 -0.002001 -In 10.24022 4.36576 4.35628 -0.002726 -0.001785 -0.000481 -In 4.30845 10.25747 4.30445 0.012224 -0.013694 0.011226 -In 4.31148 4.31662 10.25827 0.005742 0.004556 -0.012545 -In 16.10049 10.25086 10.2497 0.001266 -0.001987 -0.001364 -In 10.24967 16.09755 10.24844 -0.001352 0.000787 -0.001469 -In 10.25139 10.25185 16.11356 -0.000753 -0.001179 0.002291 -In 16.09732 7.316 7.31501 -0.000191 0.002412 0.001502 -In 13.17184 13.17397 4.39489 0.001633 0.000965 -0.000135 -In 13.16989 4.39023 13.17168 0.001494 -0.00133 0.001162 -In 7.31899 16.09188 7.31824 0.001651 -0.000539 0.000923 -In 7.30989 7.30943 16.11356 0.000753 0.001179 0.002291 -In 4.39139 13.17104 13.17168 -0.001494 0.00133 0.001162 -In 10.24959 7.3126 1.46668 -0.001035 0.002289 0.000324 -In 7.31169 10.24868 1.46668 0.001035 -0.002289 0.000324 -In 10.24228 1.4694 7.31824 -0.001651 0.000539 0.000923 -In 7.31161 1.46373 10.24844 0.001352 -0.000787 -0.001469 -In 1.46396 10.24528 7.31501 0.000191 -0.002412 0.001502 -In 1.46079 7.31042 10.2497 -0.001266 0.001987 -0.001364 -In 4.38943 4.3873 4.39489 -0.001633 -0.000965 -0.000135 -In 16.10806 13.1775 7.31226 -0.001031 0.000566 -0.00065 -In 13.16276 16.09648 7.3138 0.002827 0.000994 0.000619 -In 16.10347 7.31388 13.1742 6.0e-6 0.001966 0.001639 -In 13.1773 7.31639 16.10874 0.001543 0.001214 7.7e-5 -In 7.31767 16.09591 13.16839 0.00182 0.000517 0.002636 -In 7.32039 13.18163 16.10936 0.000149 0.0012 -0.000326 -In 16.10809 10.25247 4.38852 -0.001501 -0.000142 0.000874 -In 16.10002 4.38719 10.24589 -0.001508 -0.000498 -0.001307 -In 10.24576 16.09455 4.39944 0.000473 -0.00038 -0.000712 -In 10.24089 4.37964 16.10936 -0.000149 -0.0012 -0.000326 -In 4.39621 16.09213 10.24414 -0.001209 -0.000686 -0.002635 -In 4.38398 10.24489 16.10874 -0.001543 -0.001214 7.7e-5 -In 13.1744 10.25377 1.46165 0.001561 -0.0013 -0.000667 -In 10.25047 13.17762 1.46321 5.1e-5 0.001179 -0.000329 -In 13.16506 1.46915 10.24414 0.001209 0.000686 -0.002635 -In 10.24361 1.46537 13.16839 -0.00182 -0.000517 0.002636 -In 1.46125 13.17409 10.24589 0.001508 0.000498 -0.001307 -In 1.4578 10.24739 13.1742 -6.0e-6 -0.001966 0.001639 -In 7.3108 4.38365 1.46321 -5.1e-5 -0.001179 -0.000329 -In 7.31551 1.46672 4.39944 -0.000473 0.00038 -0.000712 -In 4.38688 7.3075 1.46165 -0.001561 0.0013 -0.000667 -In 4.39851 1.46479 7.3138 -0.002827 -0.000994 0.000619 -In 1.45319 7.30881 4.38852 0.001501 0.000142 0.000874 -In 1.45321 4.38377 7.31226 0.001031 -0.000566 -0.00065 -In 16.10965 13.18115 13.17975 0.002611 -0.00038 0.001121 -In 13.17323 16.10939 13.17699 -0.000658 0.001539 0.001031 -In 13.17821 13.18549 16.10295 0.000428 0.000638 0.002231 -In 16.09911 4.37707 4.38693 0.001558 -0.000998 0.00098 -In 4.39199 16.09671 4.39109 -0.001438 0.001307 1.5e-5 -In 4.38307 4.37578 16.10295 -0.000428 -0.000638 0.002231 -In 13.17326 4.37915 1.4545 -0.000336 -0.000366 -0.001002 -In 13.16928 1.46456 4.39109 0.001438 -0.001307 1.5e-5 -In 4.38801 13.18213 1.4545 0.000336 0.000366 -0.001002 -In 1.46217 13.1842 4.38693 -0.001558 0.000998 0.00098 -In 4.38804 1.45188 13.17699 0.000658 -0.001539 0.001031 -In 1.45163 4.38012 13.17975 -0.002611 0.00038 0.001121 -In 16.11495 16.12162 10.25121 -0.00072 -0.001714 -0.00779 -In 16.10152 10.25426 16.10254 0.000588 -0.005275 -0.000616 -In 10.24778 16.10515 16.10057 -0.002719 -0.000844 -0.001144 -In 16.12472 7.30655 1.43772 -0.003355 0.006793 0.003325 -In 16.09176 1.45991 7.31416 -0.000353 0.002191 0.001806 -In 7.31486 16.11329 1.46026 0.001868 -0.001543 -0.001151 -In 1.46952 16.10137 7.31416 0.000353 -0.002191 0.001806 -In 7.3135 1.45612 16.10057 0.002719 0.000844 -0.001144 -In 1.45976 7.30701 16.10254 -0.000588 0.005275 -0.000616 -In 10.24641 1.44799 1.46026 -0.001868 0.001543 -0.001151 -In 1.43656 10.25472 1.43772 0.003355 -0.006793 0.003325 -In 1.44633 1.43966 10.25121 0.00072 0.001714 -0.00779 -In 16.0952 16.10298 4.39075 0.000324 -0.001266 0.000314 -In 16.0956 4.38313 16.09875 -0.000273 0.000958 -0.001491 -In 16.0969 13.17988 1.46632 -0.00045 0.000369 0.000714 -In 4.38901 16.09951 16.09836 0.001403 -0.001049 -0.000708 -In 13.17189 16.1024 1.46826 0.000881 -0.001537 0.00029 -In 16.09468 1.4629 13.17512 -0.000812 0.001819 0.000142 -In 13.17226 1.46176 16.09836 -0.001403 0.001049 -0.000708 -In 1.4666 16.09838 13.17512 0.000812 -0.001819 0.000142 -In 1.46567 13.17814 16.09875 0.000273 -0.000958 -0.001491 -In 4.38939 1.45888 1.46826 -0.000881 0.001537 0.00029 -In 1.46438 4.3814 1.46632 0.00045 -0.000369 0.000714 -In 1.46608 1.45829 4.39075 -0.000324 0.001266 0.000314 -In 16.09965 16.10147 16.10085 1.2e-5 -0.00019 4.2e-5 -In 16.09822 1.46117 1.4643 0.00014 5.7e-5 0.000685 -In 1.46306 16.1001 1.4643 -0.00014 -5.7e-5 0.000685 -In 1.46163 1.45981 16.10085 -1.2e-5 0.00019 4.2e-5 -P 9.59704 9.48594 8.26122 -0.026662 -0.004138 0.010101 -P 7.96424 8.07533 8.26122 0.026662 0.004138 0.010101 -P 11.80571 11.78622 8.82665 0.024252 0.03399 -0.005677 -P 11.76527 8.75356 11.79509 0.001212 0.006858 0.001677 -P 8.77855 11.72009 11.75923 -0.000142 0.007222 0.002032 -P 11.82704 8.79267 5.74302 -0.005035 -0.014472 -0.005576 -P 11.71899 5.85176 8.8022 -0.009028 0.005208 -0.003598 -P 8.76827 11.73032 5.82285 0.001537 0.007955 -0.011488 -P 8.78272 5.84118 11.75923 0.000142 -0.007222 0.002032 -P 5.84229 11.70951 8.8022 0.009028 -0.005208 -0.003598 -P 5.79601 8.80771 11.79509 -0.001212 -0.006858 0.001677 -P 8.79301 5.83096 5.82285 -0.001537 -0.007955 -0.011488 -P 5.73423 8.76861 5.74302 0.005035 0.014472 -0.005576 -P 5.75557 5.77506 8.82665 -0.024252 -0.03399 -0.005677 -P 14.63984 8.78787 8.77995 -0.002855 -0.002199 0.00108 -P 8.79032 14.63064 8.78098 -0.002219 -0.003897 0.000859 -P 8.78064 8.78064 14.66461 0.0 -0.0 -0.002119 -P 8.78064 8.78064 2.92239 0.0 -0.0 0.004492 -P 8.77096 2.93063 8.78098 0.002219 0.003897 0.000859 -P 2.92143 8.7734 8.77995 0.002855 0.002199 0.00108 -P 14.65012 11.7193 11.72122 0.001584 -0.00064 -0.001896 -P 11.7183 14.64378 11.71613 0.00021 0.002068 -0.000381 -P 11.71505 11.71531 14.64962 -0.000404 0.000151 -0.000876 -P 14.64349 11.7134 5.85233 -0.003196 -0.002879 0.001743 -P 11.69649 14.61922 5.86414 -0.001025 0.000681 -0.002441 -P 14.63866 5.8511 11.71124 -0.002617 -9.0e-5 -0.002392 -P 11.71511 5.84079 14.65658 -0.001567 0.001686 -0.004081 -P 5.86162 14.62364 11.70426 -0.002211 0.000393 0.000873 -P 5.84616 11.72048 14.65658 0.001567 -0.001686 -0.004081 -P 14.64311 5.84851 5.84515 0.000651 0.000287 0.001326 -P 11.70843 11.71252 2.92823 -0.000945 0.001669 -0.001346 -P 11.69966 2.93764 11.70426 0.002211 -0.000393 0.000873 -P 5.85668 14.63192 5.84949 -0.000583 0.001731 0.001192 -P 5.84623 5.84596 14.64962 0.000404 -0.000151 -0.000876 -P 2.92262 11.71018 11.71124 0.002617 9.0e-5 -0.002392 -P 11.7189 5.84188 2.91439 0.000221 0.000796 -0.002605 -P 11.70459 2.92936 5.84949 0.000583 -0.001731 0.001192 -P 5.84238 11.71939 2.91439 -0.000221 -0.000796 -0.002605 -P 2.91817 11.71276 5.84515 -0.000651 -0.000287 0.001326 -P 5.84298 2.9175 11.71613 -0.00021 -0.002068 -0.000381 -P 2.91116 5.84197 11.72122 -0.001584 0.00064 -0.001896 -P 5.85285 5.84875 2.92823 0.000945 -0.001669 -0.001346 -P 5.86478 2.94206 5.86414 0.001025 -0.000681 -0.002441 -P 2.91779 5.84788 5.85233 0.003196 0.002879 0.001743 -P 14.67814 14.67921 8.7673 0.000533 0.000744 0.005801 -P 14.65584 8.77334 14.65577 -0.001046 0.004765 -0.00192 -P 8.7805 14.64635 14.64514 0.002281 0.000479 -0.00027 -P 14.6878 8.79722 2.87746 -0.001389 -0.005745 0.000915 -P 14.6346 2.9271 8.78051 -0.002811 0.002703 -0.002778 -P 8.78678 14.65599 2.90856 -0.002473 -0.001301 0.001811 -P 8.78077 2.91492 14.64514 -0.002281 -0.000479 -0.00027 -P 2.92668 14.63418 8.78051 0.002811 -0.002703 -0.002778 -P 2.90544 8.78794 14.65577 0.001046 -0.004765 -0.00192 -P 8.77449 2.90528 2.90856 0.002473 0.001301 0.001811 -P 2.87348 8.76406 2.87746 0.001389 0.005745 0.000915 -P 2.88314 2.88206 8.7673 -0.000533 -0.000744 0.005801 -P 0.0019 11.7099 8.78042 0.00019 -0.001639 0.001521 -P 0.0 8.78064 11.70979 0.0 -0.0 -0.001995 -P 11.70504 0.00285 8.78055 -0.000333 0.000241 0.001511 -P 8.78064 -0.0 11.70681 0.0 -0.0 -0.000854 -P 11.71263 8.78108 0.00701 -0.001358 9.3e-5 -0.001056 -P 8.78075 11.713 0.00776 0.001048 -0.000458 -0.001399 -P 0.0 8.78064 5.85322 0.0 -0.0 0.001479 -P 17.55937 5.85137 8.78042 -0.00019 0.001639 0.001521 -P 8.78064 -0.0 5.85876 0.0 -0.0 0.000379 -P 5.85623 17.55842 8.78055 0.000333 -0.000241 0.001511 -P 8.78052 5.84828 0.00776 -0.001048 0.000458 -0.001399 -P 5.84865 8.78019 0.00701 0.001358 -9.3e-5 -0.001056 -P 14.63822 14.6434 14.63433 -1.6e-5 -0.000958 0.000963 -P 14.63252 14.63846 2.93024 0.000774 7.5e-5 -0.000875 -P 14.63131 2.92543 14.63458 0.001941 -0.00054 0.000547 -P 2.92996 14.63585 14.63458 -0.001941 0.00054 0.000547 -P 14.63194 2.92143 2.92413 0.000678 0.000533 0.001438 -P 2.92934 14.63984 2.92413 -0.000678 -0.000533 0.001438 -P 2.92306 2.91788 14.63433 1.6e-5 0.000958 0.000963 -P 2.92875 2.92282 2.93024 -0.000774 -7.5e-5 -0.000875 -P 0.0036 14.6423 11.70921 0.00077 -0.001551 0.001265 -P 0.00385 11.71455 14.64008 -0.000616 0.00125 -0.00176 -P 14.63185 0.00838 11.70761 0.000634 -7.1e-5 0.002144 -P 14.63731 11.71806 0.00028 -0.000656 -7.1e-5 -0.00024 -P 11.70672 0.00679 14.6351 0.002723 -0.000565 -0.000541 -P 11.71071 14.64339 0.00115 0.000978 -0.001769 -8.6e-5 -P 0.00355 14.64498 5.84969 0.000318 -0.00335 -0.00021 -P 14.62724 17.56039 5.85221 -0.000403 0.000539 -0.000617 -P 17.55742 5.84673 14.64008 0.000616 -0.00125 -0.00176 -P 14.63867 5.8458 0.00029 -0.001258 0.0002 -0.000854 -P 0.00273 11.71876 2.92394 -0.001323 -0.000983 0.002197 -P 5.85455 17.55449 14.6351 -0.002723 0.000565 -0.000541 -P 5.85414 14.64629 0.00169 -0.001057 -0.001444 0.000144 -P 11.7068 17.55808 2.93408 0.000682 0.000388 0.000117 -P 17.55767 2.91897 11.70921 -0.00077 0.001551 0.001265 -P 11.70713 2.91498 0.00169 0.001057 0.001444 0.000144 -P 17.55855 5.84252 2.92394 0.001323 0.000983 0.002197 -P 2.92942 17.55289 11.70761 -0.000634 7.1e-5 0.002144 -P 17.55772 2.91629 5.84969 -0.000318 0.00335 -0.00021 -P 2.9226 11.71547 0.00029 0.001258 -0.0002 -0.000854 -P 5.85447 0.0032 2.93408 -0.000682 -0.000388 0.000117 -P 2.93404 0.00088 5.85221 0.000403 -0.000539 -0.000617 -P 5.85056 2.91788 0.00115 -0.000978 0.001769 -8.6e-5 -P 2.92397 5.84322 0.00028 0.000656 7.1e-5 -0.00024 -P 0.0 -0.0 8.77089 0.0 -0.0 0.005647 -P 0.0 8.78064 17.5408 0.0 -0.0 0.000282 -P 8.78064 -0.0 17.55654 0.0 -0.0 -1.5e-5 -P 0.0 -0.0 14.6348 0.0 -0.0 0.000597 -P 0.00087 14.63824 0.00101 -0.000368 -9.0e-6 0.000234 -P 14.63448 0.00051 0.00149 0.000492 -0.000193 5.2e-5 -P 0.0 -0.0 2.92715 0.0 -0.0 0.000217 -P 17.5604 2.92303 0.00101 0.000368 9.0e-6 0.000234 -P 2.92679 17.56076 0.00149 -0.000492 0.000193 5.2e-5 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz deleted file mode 100644 index 834377f64e..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aIn.xyz +++ /dev/null @@ -1,7986 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.11837333 stress="-2.65866 8.52457 1.06957 8.52457 -2.65866 1.06957 1.06957 1.06957 0.10185" pbc="T T T" -In 8.78064 8.78064 8.93868 0.005701 0.005701 -0.688256 -In 10.32711 10.32711 10.30479 0.434781 0.434781 0.449786 -In 10.21432 7.34695 7.06001 0.071688 -0.082499 0.053605 -In 7.34695 10.21432 7.06001 -0.082499 0.071688 0.053605 -In 7.23416 7.23416 10.30479 -0.440334 -0.440334 0.438125 -In 1.47047 10.27595 7.34102 -0.000661 -0.037101 -0.033677 -In 1.42895 7.35862 10.25156 0.006525 -0.047337 -0.031616 -In 10.27595 1.47047 7.34102 -0.037101 -0.000661 -0.033677 -In 10.23622 7.32506 1.45972 0.010948 -0.014861 -0.023087 -In 7.35862 1.42895 10.25156 -0.047337 0.006525 -0.031616 -In 7.32506 10.23622 1.45972 -0.014861 0.010948 -0.023087 -In 10.27219 10.27219 4.328 -0.182298 -0.182298 0.276073 -In 10.20266 4.42481 10.25156 0.174714 -0.086332 0.100009 -In 4.42481 10.20266 10.25156 -0.086332 0.174714 0.100009 -In 7.28909 7.28909 4.328 0.183634 0.183634 0.267614 -In 7.28533 4.38329 7.34102 0.123976 0.007538 0.0525 -In 4.38329 7.28533 7.34102 0.007538 0.123976 0.0525 -In 1.51728 1.51728 10.26018 0.024994 0.024994 0.038546 -In 1.50489 10.25989 1.51402 0.00883 0.030523 -0.079162 -In 10.25989 1.50489 1.51402 0.030523 0.00883 -0.079162 -In 1.49747 7.31886 4.3511 -0.158014 -0.125619 0.199457 -In 1.4068 4.44696 7.33078 0.106754 -0.051646 0.124741 -In 7.31886 1.49747 4.3511 -0.125619 -0.158014 0.199457 -In 4.44696 1.4068 7.33078 -0.051646 0.106754 0.124741 -In 7.30138 4.34887 1.51402 -0.169777 0.09229 -0.222328 -In 4.34887 7.30138 1.51402 0.09229 -0.169777 -0.222328 -In 10.24242 4.35628 4.3511 0.278623 0.279647 0.343256 -In 4.35628 10.24242 4.3511 0.279647 0.278623 0.343256 -In 4.33648 4.33648 10.26018 0.285819 0.285819 0.339922 -In 1.47335 1.47335 4.39081 0.114123 0.114123 0.117424 -In 1.45411 4.39964 1.46027 0.11164 0.070428 0.054523 -In 4.39964 1.45411 1.46027 0.070428 0.11164 0.054523 -In 4.38041 4.38041 4.39081 -0.024136 -0.024136 0.329612 -P 0.06954 0.06954 8.81414 -0.070453 -0.070453 -0.02401 -P 0.04228 8.81699 0.07112 -0.052148 0.003402 -0.020303 -P 8.81699 0.04228 0.07112 0.003402 -0.052148 -0.020303 -P 0.06023 8.83624 5.78206 -0.000439 -0.014721 0.018941 -P 11.59534 5.96594 8.76514 0.094851 -0.098198 -0.03985 -P 8.83624 0.06023 5.78206 -0.014721 -0.000439 0.018941 -P 8.74428 5.81148 0.07112 0.004349 0.070821 -0.037415 -P 5.96594 11.59534 8.76514 -0.098198 0.094851 -0.03985 -P 5.81148 8.74428 0.07112 0.070821 0.004349 -0.037415 -P 8.72504 5.79353 5.78206 0.032626 0.012944 0.035606 -P 5.79353 8.72504 5.78206 0.012944 0.032626 0.035606 -P 5.78422 5.78422 8.81414 0.116787 0.116787 -0.023097 -P 2.92366 8.78965 8.78693 0.029721 -0.067315 -0.055315 -P 8.78965 2.92366 8.78693 -0.067315 0.029721 -0.055315 -P 8.78064 8.78064 2.93732 0.001727 0.001727 -0.074018 -P 2.94126 0.01279 0.01609 0.074473 -0.205775 -0.215996 -P 0.01279 2.94126 0.01609 -0.205775 0.074473 -0.215996 -P 0.0172 0.0172 2.95154 0.188992 0.188992 -0.352808 -P 2.93476 0.00831 5.85347 0.069965 -0.050235 0.015948 -P 0.00831 2.93476 5.85347 -0.050235 0.069965 0.015948 -P 2.90383 5.86629 11.69213 0.011672 -0.024043 0.093329 -P 11.70269 5.85858 2.9285 0.009219 0.026041 0.005641 -P 5.86629 2.90383 11.69213 -0.024043 0.011672 0.093329 -P 5.85858 11.70269 2.9285 0.026041 0.009219 0.005641 -P 2.91391 5.86579 5.8644 -0.027028 -0.126599 -0.096376 -P 5.86579 2.91391 5.8644 -0.126599 -0.027028 -0.096376 -P 5.83656 5.83656 2.95154 -0.196601 -0.196601 -0.384411 -P 2.96114 2.96114 8.77807 -0.399524 -0.399524 -0.494958 -P 2.95577 8.77942 2.95732 -0.322577 -0.003149 -0.290412 -P 8.77942 2.95577 2.95732 -0.003149 -0.322577 -0.290412 -P 2.9381 2.9381 2.9261 -0.091345 -0.091345 -0.119583 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33361511 stress="-2.60391 1.23113 0.03484 1.23113 -2.60391 0.03484 0.03484 0.03484 -0.97963" pbc="T T T" -In 8.78576 8.78576 8.84817 -0.008533 -0.008533 -0.02684 -In 10.34772 10.34772 10.36783 -0.011153 -0.011153 0.015535 -In 10.27829 7.28529 7.15254 0.021873 -0.026922 -0.015121 -In 7.28529 10.27829 7.15254 -0.026922 0.021873 -0.015121 -In 7.22001 7.22001 10.365 0.005545 0.005545 0.017993 -In 1.47215 10.25701 7.32907 -0.014673 -0.037692 -0.008398 -In 1.44371 7.32712 10.23477 0.004092 0.019293 0.001845 -In 10.25701 1.47215 7.32907 -0.037692 -0.014673 -0.008398 -In 10.24151 7.32349 1.46889 -0.001746 -0.008365 -0.01283 -In 7.32712 1.44371 10.23477 0.019293 0.004092 0.001845 -In 7.32349 10.24151 1.46889 -0.008365 -0.001746 -0.01283 -In 10.2726 10.2726 4.34671 -0.018283 -0.018283 0.030616 -In 10.23653 4.41268 10.23351 -0.023263 0.000963 0.005704 -In 4.41268 10.23653 10.23351 0.000963 -0.023263 0.005704 -In 7.2907 7.2907 4.34678 0.016245 0.016245 0.02306 -In 7.31092 4.38527 7.33141 0.012798 0.007382 -0.020779 -In 4.38527 7.31092 7.33141 0.007382 0.012798 -0.020779 -In 1.48913 1.48913 10.25435 0.01004 0.01004 0.009617 -In 1.51141 10.27092 1.47556 -0.013493 -0.013084 0.011722 -In 10.27092 1.51141 1.47556 -0.013084 -0.013493 0.011722 -In 1.48318 7.31216 4.37648 0.004651 0.00514 0.014575 -In 1.45661 4.39869 7.34219 0.012921 0.008228 -0.032607 -In 7.31216 1.48318 4.37648 0.00514 0.004651 0.014575 -In 4.39869 1.45661 7.34219 0.008228 0.012921 -0.032607 -In 7.29575 4.34096 1.47674 0.015428 0.042791 0.017085 -In 4.34096 7.29575 1.47674 0.042791 0.015428 0.017085 -In 10.25401 4.37344 4.37696 -0.010283 0.011937 0.004185 -In 4.37344 10.25401 4.37696 0.011937 -0.010283 0.004185 -In 4.36669 4.36669 10.25308 0.002838 0.002838 0.006277 -In 1.48242 1.48242 4.42201 -0.017979 -0.017979 -0.049967 -In 1.45917 4.40033 1.46941 0.01028 -0.028597 0.000457 -In 4.40033 1.45917 1.46941 -0.028597 0.01028 0.000457 -In 4.37489 4.37489 4.4222 0.017923 0.017923 -0.049782 -P 0.03929 0.03929 8.79464 -0.01571 -0.01571 -0.025013 -P 0.04981 8.78991 0.05493 -0.013544 -0.014584 0.015215 -P 8.78991 0.04981 0.05493 -0.014584 -0.013544 0.015215 -P 0.04566 8.81361 5.80131 -0.009867 0.009972 0.005914 -P 11.68075 5.88479 8.75623 0.018643 -0.034198 0.01766 -P 8.81361 0.04566 5.80131 0.009972 -0.009867 0.005914 -P 8.77372 5.80748 0.05541 0.02127 0.009318 0.007528 -P 5.88479 11.68075 8.75623 -0.034198 0.018643 0.01766 -P 5.80748 8.77372 0.05541 0.009318 0.02127 0.007528 -P 8.75001 5.81043 5.79984 0.005063 0.012463 0.014224 -P 5.81043 8.75001 5.79984 0.012463 0.005063 0.014224 -P 5.81819 5.81819 8.79426 0.020258 0.020258 -0.015077 -P 2.92666 8.78174 8.78627 0.005664 0.011947 -0.013432 -P 8.78174 2.92666 8.78627 0.011947 0.005664 -0.013432 -P 8.78154 8.78154 2.93499 0.003942 0.003942 -0.014436 -P 2.95343 0.00776 -0.01888 -0.008399 -0.000685 0.043804 -P 0.00776 2.95343 -0.01888 -0.000685 -0.008399 0.043804 -P 0.04055 0.04055 2.91225 -0.031201 -0.031201 0.016583 -P 2.94407 0.00553 5.8682 -0.037512 -0.003631 -0.00963 -P 0.00553 2.94407 5.8682 -0.003631 -0.037512 -0.00963 -P 2.90496 5.84957 11.68873 0.002835 0.001301 0.033906 -P 11.70692 5.85858 2.93606 0.003527 -0.005972 -0.031018 -P 5.84957 2.90496 11.68873 0.001301 0.002835 0.033906 -P 5.85858 11.70692 2.93606 -0.005972 0.003527 -0.031018 -P 2.91376 5.85199 5.86948 0.027833 0.009245 -0.0122 -P 5.85199 2.91376 5.86948 0.009245 0.027833 -0.0122 -P 5.81654 5.81654 2.91065 0.023357 0.023357 0.010629 -P 2.92798 2.92798 8.7743 -0.002218 -0.002218 0.004702 -P 2.92757 8.78518 2.93379 -0.003061 -0.010893 -0.011324 -P 8.78518 2.92757 2.93379 -0.010893 -0.003061 -0.011324 -P 2.92785 2.92785 2.92715 0.008537 0.008537 -0.006866 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33593847 stress="-2.5053 1.00567 0.17919 1.00567 -2.5053 0.17919 0.17919 0.17919 -1.01385" pbc="T T T" -In 8.78546 8.78546 8.83939 -0.003013 -0.003013 -0.03702 -In 10.34252 10.34252 10.3708 0.004087 0.004087 0.003111 -In 10.28515 7.27666 7.16466 0.059324 -0.023977 0.010772 -In 7.27666 10.28515 7.16466 -0.023977 0.059324 0.010772 -In 7.22486 7.22486 10.36654 -0.00435 -0.00435 0.030729 -In 1.46741 10.25325 7.32545 0.008839 -0.030319 0.013241 -In 1.45014 7.3239 10.23751 -0.014578 0.027233 -0.023045 -In 10.25325 1.46741 7.32545 -0.030319 0.008839 0.013241 -In 10.24194 7.32268 1.47147 0.007266 -0.003345 -0.018411 -In 7.3239 1.45014 10.23751 0.027233 -0.014578 -0.023045 -In 7.32268 10.24194 1.47147 -0.003345 0.007266 -0.018411 -In 10.27261 10.27261 4.34975 -0.017677 -0.017677 0.020376 -In 10.23615 4.40996 10.23296 0.003511 -0.009124 0.004441 -In 4.40996 10.23615 10.23296 -0.009124 0.003511 0.004441 -In 7.28993 7.28993 4.349 0.035509 0.035509 0.026707 -In 7.31217 4.39149 7.32767 0.029014 -0.025455 -0.005558 -In 4.39149 7.31217 7.32767 -0.025455 0.029014 -0.005558 -In 1.4821 1.4821 10.25305 0.007772 0.007772 0.011189 -In 1.51065 10.27058 1.47396 -0.019853 -0.012393 0.019374 -In 10.27058 1.51065 1.47396 -0.012393 -0.019853 0.019374 -In 1.48248 7.31347 4.38014 0.007149 0.008476 -0.020761 -In 1.46526 4.39096 7.33271 0.017755 -0.012386 0.000219 -In 7.31347 1.48248 4.38014 0.008476 0.007149 -0.020761 -In 4.39096 1.46526 7.33271 -0.012386 0.017755 0.000219 -In 7.29528 4.34148 1.47533 0.037639 0.04588 0.024641 -In 4.34148 7.29528 1.47533 0.04588 0.037639 0.024641 -In 10.25025 4.37356 4.37756 0.019468 0.009185 -0.001126 -In 4.37356 10.25025 4.37756 0.009185 0.019468 -0.001126 -In 4.37149 4.37149 10.24989 0.025657 0.025657 0.023712 -In 1.47898 1.47898 4.4213 -0.010355 -0.010355 -0.073419 -In 1.46168 4.3988 1.46901 0.000602 -0.03136 0.018452 -In 4.3988 1.46168 1.46901 -0.03136 0.000602 0.018452 -In 4.37851 4.37851 4.41799 0.002386 0.002386 -0.054182 -P 0.03186 0.03186 8.7897 -0.00288 -0.00288 0.00908 -P 0.0494 8.78892 0.0533 -0.006219 -0.038894 0.018343 -P 8.78892 0.0494 0.0533 -0.038894 -0.006219 0.018343 -P 0.04279 8.81107 5.80442 -0.025771 -0.010776 -0.007047 -P 11.69664 5.86968 8.75731 -0.015826 0.005777 0.017883 -P 8.81107 0.04279 5.80442 -0.010776 -0.025771 -0.007047 -P 8.77561 5.80821 0.05445 0.021737 0.005844 0.007434 -P 5.86968 11.69664 8.75731 0.005777 -0.015826 0.017883 -P 5.80821 8.77561 0.05445 0.005844 0.021737 0.007434 -P 8.75575 5.81447 5.80417 -0.016823 0.007561 -0.020811 -P 5.81447 8.75575 5.80417 0.007561 -0.016823 -0.020811 -P 5.8259 5.8259 8.79051 -0.004267 -0.004267 0.019206 -P 2.92686 8.78148 8.78212 0.008105 -0.00089 0.000224 -P 8.78148 2.92686 8.78212 -0.00089 0.008105 0.000224 -P 8.78252 8.78252 2.93598 -0.008136 -0.008136 -0.007732 -P 2.95077 0.00989 -0.01537 0.00451 -0.023955 0.011078 -P 0.00989 2.95077 -0.01537 -0.023955 0.00451 0.011078 -P 0.03947 0.03947 2.9104 -0.046473 -0.046473 0.025113 -P 2.93774 0.00334 5.86585 -0.002703 -0.002973 -0.003834 -P 0.00334 2.93774 5.86585 -0.002973 -0.002703 -0.003834 -P 2.90839 5.84749 11.69211 0.009225 0.004027 0.014788 -P 0.00088 5.85707 2.93615 0.005408 -0.005351 -0.016269 -P 5.84749 2.90839 11.69211 0.004027 0.009225 0.014788 -P 5.85707 0.00088 2.93615 -0.005351 0.005408 -0.016269 -P 2.91865 5.85427 5.86684 0.028103 -0.004935 -0.007719 -P 5.85427 2.91865 5.86684 -0.004935 0.028103 -0.007719 -P 5.81835 5.81835 2.9074 0.034121 0.034121 0.025428 -P 2.92879 2.92879 8.78851 -0.02118 -0.02118 -0.102837 -P 2.92752 8.78624 2.93159 -0.011709 -0.036968 0.00253 -P 8.78624 2.92752 2.93159 -0.036968 -0.011709 0.00253 -P 2.92703 2.92703 2.9292 0.013741 0.013741 0.002859 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34103578 stress="-2.44319 0.775 0.00706 0.775 -2.44319 0.00706 0.00706 0.00706 -1.07159" pbc="T T T" -In 8.78496 8.78496 8.82997 -0.007537 -0.007537 -0.036533 -In 10.33961 10.33961 10.37302 0.001678 0.001678 0.008026 -In 10.29562 7.26868 7.17353 0.029157 -0.026737 0.01461 -In 7.26868 10.29562 7.17353 -0.026737 0.029157 0.01461 -In 7.22751 7.22751 10.37067 0.000416 0.000416 0.013865 -In 1.46528 10.24773 7.32449 0.006845 -5.5e-5 0.005939 -In 1.45277 7.32464 10.2369 -0.004492 -0.002616 -0.0084 -In 10.24773 1.46528 7.32449 -5.5e-5 0.006845 0.005939 -In 10.24295 7.32181 1.47124 0.004729 -0.006875 0.006294 -In 7.32464 1.45277 10.2369 -0.002616 -0.004492 -0.0084 -In 7.32181 10.24295 1.47124 -0.006875 0.004729 0.006294 -In 10.27081 10.27081 4.35378 -0.034265 -0.034265 0.012535 -In 10.23627 4.40728 10.23307 0.013432 -0.005046 0.005879 -In 4.40728 10.23627 10.23307 -0.005046 0.013432 0.005879 -In 7.29307 7.29307 4.35316 0.03244 0.03244 0.015512 -In 7.31594 4.39287 7.32471 0.005341 -0.006603 0.006066 -In 4.39287 7.31594 7.32471 -0.006603 0.005341 0.006066 -In 1.47839 1.47839 10.25336 0.011386 0.011386 -0.001186 -In 1.50814 10.26909 1.47493 -0.017616 -0.021901 0.017757 -In 10.26909 1.50814 1.47493 -0.021901 -0.017616 0.017757 -In 1.48277 7.31517 4.38036 -0.003609 -0.016481 -0.013165 -In 1.47262 4.38474 7.32666 -0.012431 0.009887 -0.002936 -In 7.31517 1.48277 4.38036 -0.016481 -0.003609 -0.013165 -In 4.38474 1.47262 7.32666 0.009887 -0.012431 -0.002936 -In 7.29884 4.3465 1.47695 0.015211 0.025687 0.008929 -In 4.3465 7.29884 1.47695 0.025687 0.015211 0.008929 -In 10.24983 4.37458 4.37783 0.015128 -0.005111 -0.011586 -In 4.37458 10.24983 4.37783 -0.005111 0.015128 -0.011586 -In 4.37719 4.37719 10.25027 -0.012513 -0.012513 -0.001973 -In 1.47572 1.47572 4.41334 -0.006719 -0.006719 -0.030803 -In 1.46335 4.39461 1.47064 -0.001354 -0.000987 0.002313 -In 4.39461 1.46335 1.47064 -0.000987 -0.001354 0.002313 -In 4.38107 4.38107 4.40976 0.011765 0.011765 -0.018485 -P 0.0268 0.0268 8.78747 0.008684 0.008684 0.022038 -P 0.04851 8.78431 0.05413 0.000362 -0.008492 -0.002669 -P 8.78431 0.04851 0.05413 -0.008492 0.000362 -0.002669 -P 0.03831 8.80835 5.80569 0.00334 -0.023376 -0.011996 -P 11.7052 5.86059 8.75984 -0.00176 -8.2e-5 0.00506 -P 8.80835 0.03831 5.80569 -0.023376 0.00334 -0.011996 -P 8.77905 5.80928 0.05459 0.015267 0.000103 -0.006145 -P 5.86059 11.7052 8.75984 -8.2e-5 -0.00176 0.00506 -P 5.80928 8.77905 0.05459 0.000103 0.015267 -0.006145 -P 8.75771 5.81784 5.80481 0.01039 0.001772 -0.009914 -P 5.81784 8.75771 5.80481 0.001772 0.01039 -0.009914 -P 5.83039 5.83039 8.79007 -0.003378 -0.003378 0.002783 -P 2.92782 8.78121 8.77948 0.004137 -0.001153 0.018901 -P 8.78121 2.92782 8.77948 -0.001153 0.004137 0.018901 -P 8.78231 8.78231 2.93582 -0.00104 -0.00104 -0.017404 -P 2.94952 0.0088 -0.01198 -0.011075 -0.021643 -0.006283 -P 0.0088 2.94952 -0.01198 -0.021643 -0.011075 -0.006283 -P 0.03402 0.03402 2.91178 -0.036452 -0.036452 0.003936 -P 2.93342 0.00163 5.86395 0.004787 0.003826 -0.006708 -P 0.00163 2.93342 5.86395 0.003826 0.004787 -0.006708 -P 2.91153 5.84656 11.69579 -4.8e-5 0.02456 0.00616 -P 0.00238 5.85555 2.93455 0.005122 -0.001016 0.001137 -P 5.84656 2.91153 11.69579 0.02456 -4.8e-5 0.00616 -P 5.85555 0.00238 2.93455 -0.001016 0.005122 0.001137 -P 2.92466 5.85523 5.86436 -0.000609 -0.010642 -0.014087 -P 5.85523 2.92466 5.86436 -0.010642 -0.000609 -0.014087 -P 5.823 5.823 2.90793 0.038867 0.038867 0.024127 -P 2.92715 2.92715 8.78708 0.003611 0.003611 -0.03498 -P 2.92629 8.78313 2.93045 0.005374 0.00196 0.0142 -P 8.78313 2.92629 2.93045 0.00196 0.005374 0.0142 -P 2.92791 2.92791 2.9308 -0.001548 -0.001548 -0.000174 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3415103 stress="-2.40387 0.63106 -0.10014 0.63106 -2.40387 -0.10014 -0.10014 -0.10014 -1.10629" pbc="T T T" -In 8.78464 8.78464 8.82404 -0.010422 -0.010422 -0.036866 -In 10.33777 10.33777 10.37442 0.000355 0.000355 0.011034 -In 10.30221 7.26366 7.17911 0.009259 -0.027689 0.016751 -In 7.26366 10.30221 7.17911 -0.027689 0.009259 0.016751 -In 7.22919 7.22919 10.37328 0.003339 0.003339 0.003143 -In 1.46394 10.24425 7.32388 0.005533 0.019002 0.001326 -In 1.45442 7.3251 10.23652 0.001693 -0.021344 0.000736 -In 10.24425 1.46394 7.32388 0.019002 0.005533 0.001326 -In 10.2436 7.32127 1.47109 0.003118 -0.00919 0.022017 -In 7.3251 1.45442 10.23652 -0.021344 0.001693 0.000736 -In 7.32127 10.2436 1.47109 -0.00919 0.003118 0.022017 -In 10.26968 10.26968 4.35632 -0.044761 -0.044761 0.007619 -In 10.23634 4.40559 10.23313 0.019697 -0.002414 0.006761 -In 4.40559 10.23634 10.23313 -0.002414 0.019697 0.006761 -In 7.29505 7.29505 4.35578 0.030574 0.030574 0.008449 -In 7.31831 4.39374 7.32284 -0.009467 0.005253 0.013283 -In 4.39374 7.31831 7.32284 0.005253 -0.009467 0.013283 -In 1.47605 1.47605 10.25355 0.013565 0.013565 -0.008868 -In 1.50655 10.26816 1.47553 -0.016268 -0.027945 0.016756 -In 10.26816 1.50655 1.47553 -0.027945 -0.016268 0.016756 -In 1.48295 7.31624 4.3805 -0.010433 -0.032138 -0.00828 -In 1.47726 4.38082 7.32285 -0.031302 0.023866 -0.005152 -In 7.31624 1.48295 4.3805 -0.032138 -0.010433 -0.00828 -In 4.38082 1.47726 7.32285 0.023866 -0.031302 -0.005152 -In 7.30108 4.34967 1.47796 0.001243 0.013173 -0.000881 -In 4.34967 7.30108 1.47796 0.013173 0.001243 -0.000881 -In 10.24957 4.37522 4.378 0.012504 -0.01405 -0.018079 -In 4.37522 10.24957 4.378 -0.01405 0.012504 -0.018079 -In 4.38078 4.38078 10.25051 -0.035956 -0.035956 -0.017263 -In 1.47366 1.47366 4.40831 -0.004298 -0.004298 -0.003776 -In 1.4644 4.39196 1.47167 -0.002693 0.018172 -0.007889 -In 4.39196 1.4644 1.47167 0.018172 -0.002693 -0.007889 -In 4.38269 4.38269 4.40456 0.017795 0.017795 0.004185 -P 0.02361 0.02361 8.78606 0.015841 0.015841 0.030192 -P 0.04794 8.7814 0.05465 0.004676 0.01075 -0.016032 -P 8.7814 0.04794 0.05465 0.01075 0.004676 -0.016032 -P 0.03548 8.80663 5.80649 0.021515 -0.031587 -0.014993 -P 0.00307 5.85487 8.76143 0.007142 -0.003779 -0.002629 -P 8.80663 0.03548 5.80649 -0.031587 0.021515 -0.014993 -P 8.78121 5.80995 0.05468 0.011138 -0.003603 -0.014786 -P 5.85487 0.00307 8.76143 -0.003779 0.007142 -0.002629 -P 5.80995 8.78121 0.05468 -0.003603 0.011138 -0.014786 -P 8.75895 5.81996 5.80521 0.027718 -0.001902 -0.002891 -P 5.81996 8.75895 5.80521 -0.001902 0.027718 -0.002891 -P 5.83323 5.83323 8.78979 -0.002788 -0.002788 -0.007436 -P 2.92843 8.78105 8.77782 0.001645 -0.001301 0.030687 -P 8.78105 2.92843 8.77782 -0.001301 0.001645 0.030687 -P 8.78219 8.78219 2.93572 0.003425 0.003425 -0.02349 -P 2.94874 0.00811 -0.00984 -0.020874 -0.02022 -0.017215 -P 0.00811 2.94874 -0.00984 -0.02022 -0.020874 -0.017215 -P 0.03058 0.03058 2.91265 -0.030134 -0.030134 -0.009532 -P 2.93069 0.00056 5.86275 0.009575 0.008145 -0.008552 -P 0.00056 2.93069 5.86275 0.008145 0.009575 -0.008552 -P 2.91351 5.84598 11.69811 -0.005758 0.03737 0.000684 -P 0.00333 5.85459 2.93353 0.004914 0.001682 0.01205 -P 5.84598 2.91351 11.69811 0.03737 -0.005758 0.000684 -P 5.85459 0.00333 2.93353 0.001682 0.004914 0.01205 -P 2.92845 5.85583 5.8628 -0.018667 -0.014332 -0.018093 -P 5.85583 2.92845 5.8628 -0.014332 -0.018667 -0.018093 -P 5.82593 5.82593 2.90826 0.041884 0.041884 0.023352 -P 2.92611 2.92611 8.78618 0.018622 0.018622 0.007323 -P 2.92551 8.78117 2.92973 0.016058 0.026386 0.021312 -P 8.78117 2.92551 2.92973 0.026386 0.016058 0.021312 -P 2.92846 2.92846 2.93181 -0.011313 -0.011313 -0.001846 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34533956 stress="-2.33532 0.29339 -0.03624 0.29339 -2.33532 -0.03624 -0.03624 -0.03624 -1.17742" pbc="T T T" -In 8.78309 8.78309 8.81318 0.000693 0.000693 -0.022895 -In 10.33577 10.33577 10.37725 -0.009131 -0.009131 -0.010691 -In 10.31064 7.25486 7.18728 -0.004205 -0.004836 0.00562 -In 7.25486 10.31064 7.18728 -0.004836 -0.004205 0.00562 -In 7.23145 7.23145 10.37654 0.003133 0.003133 -0.01487 -In 1.46309 10.24257 7.32335 0.001433 0.017007 -0.001804 -In 1.45646 7.32315 10.23617 -0.002185 -0.01347 0.005343 -In 10.24257 1.46309 7.32335 0.017007 0.001433 -0.001804 -In 10.24467 7.3196 1.47347 0.012408 -0.005215 0.003045 -In 7.32315 1.45646 10.23617 -0.01347 -0.002185 0.005343 -In 7.3196 10.24467 1.47347 -0.005215 0.012408 0.003045 -In 10.26325 10.26325 4.36003 -0.026408 -0.026408 0.019376 -In 10.23869 4.40344 10.23399 0.016466 -0.00112 -0.000918 -In 4.40344 10.23869 10.23399 -0.00112 0.016466 -0.000918 -In 7.30078 7.30078 4.35968 0.03044 0.03044 0.024011 -In 7.31987 4.39531 7.32229 -0.010167 -0.001115 -0.003201 -In 4.39531 7.31987 7.32229 -0.001115 -0.010167 -0.003201 -In 1.47501 1.47501 10.25275 0.022526 0.022526 -0.004304 -In 1.50291 10.26389 1.47814 -0.002492 -0.014047 0.002867 -In 10.26389 1.50291 1.47814 -0.014047 -0.002492 0.002867 -In 1.48195 7.31373 4.3797 0.012681 -0.017371 -0.009106 -In 1.47882 4.3792 7.318 -0.01658 0.011155 -0.000858 -In 7.31373 1.48195 4.3797 -0.017371 0.012681 -0.009106 -In 4.3792 1.47882 7.318 0.011155 -0.01658 -0.000858 -In 7.30372 4.35472 1.479 0.004228 -0.001857 0.002757 -In 4.35472 7.30372 1.479 -0.001857 0.004228 0.002757 -In 10.25072 4.37432 4.3761 0.012037 -0.005006 0.001786 -In 4.37432 10.25072 4.3761 -0.005006 0.012037 0.001786 -In 4.38064 4.38064 10.24879 -0.018337 -0.018337 0.007448 -In 1.47087 1.47087 4.40228 -0.01555 -0.01555 0.013656 -In 1.46526 4.39111 1.47191 -0.009522 0.011927 -0.031772 -In 4.39111 1.46526 1.47191 0.011927 -0.009522 -0.031772 -In 4.38654 4.38654 4.39925 0.009805 0.009805 0.005004 -P 0.02188 0.02188 8.78797 0.007035 0.007035 0.006055 -P 0.04785 8.77939 0.05339 -0.005237 -0.005221 -0.014922 -P 8.77939 0.04785 0.05339 -0.005221 -0.005237 -0.014922 -P 0.03482 8.80107 5.80566 0.019025 -0.014636 0.008562 -P 0.00991 5.84805 8.7629 0.01209 -0.010636 0.007667 -P 8.80107 0.03482 5.80566 -0.014636 0.019025 0.008562 -P 8.78492 5.81029 0.05308 0.007147 0.003719 -0.009691 -P 5.84805 0.00991 8.7629 -0.010636 0.01209 0.007667 -P 5.81029 8.78492 0.05308 0.003719 0.007147 -0.009691 -P 8.76352 5.8221 5.80533 0.024583 -0.018567 0.004836 -P 5.8221 8.76352 5.80533 -0.018567 0.024583 0.004836 -P 5.83607 5.83607 8.78863 -0.008168 -0.008168 0.010919 -P 2.92929 8.78072 8.77951 -0.002003 0.00146 0.010737 -P 8.78072 2.92929 8.77951 0.00146 -0.002003 0.010737 -P 8.78244 8.78244 2.9329 -0.003051 -0.003051 -0.023753 -P 2.94546 0.00501 -0.00945 -0.020604 0.003993 0.009686 -P 0.00501 2.94546 -0.00945 0.003993 -0.020604 0.009686 -P 0.02328 0.02328 2.91253 -0.013499 -0.013499 0.007416 -P 2.92875 0.00029 5.86042 0.002164 0.009342 -0.004963 -P 0.00029 2.92875 5.86042 0.009342 0.002164 -0.004963 -P 2.91505 5.84963 11.70078 0.010739 0.005005 -0.002336 -P 0.00495 5.85372 2.93379 -0.003093 -0.006319 0.002342 -P 5.84963 2.91505 11.70078 0.005005 0.010739 -0.002336 -P 5.85372 0.00495 2.93379 -0.006319 -0.003093 0.002342 -P 2.93052 5.85486 5.85897 -0.012401 -0.001328 0.00246 -P 5.85486 2.93052 5.85897 -0.001328 -0.012401 0.00246 -P 5.83403 5.83403 2.91132 0.018422 0.018422 0.006581 -P 2.9271 2.9271 8.78601 0.002782 0.002782 -0.004927 -P 2.9265 8.78202 2.93138 0.007287 0.001519 0.008291 -P 8.78202 2.9265 2.93138 0.001519 0.007287 0.008291 -P 2.92777 2.92777 2.93273 0.001126 0.001126 -0.011884 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34587897 stress="-2.28436 0.03748 0.01371 0.03748 -2.28436 0.01371 0.01371 0.01371 -1.23201" pbc="T T T" -In 8.7819 8.7819 8.80486 0.008742 0.008742 -0.012549 -In 10.33423 10.33423 10.37942 -0.015889 -0.015889 -0.027123 -In 10.31708 7.24812 7.19352 -0.015135 0.013311 -0.002573 -In 7.24812 10.31708 7.19352 0.013311 -0.015135 -0.002573 -In 7.23317 7.23317 10.37904 0.00303 0.00303 -0.028795 -In 1.46243 10.24127 7.32295 -0.0017 0.015458 -0.004214 -In 1.45802 7.32166 10.23591 -0.005151 -0.00745 0.008821 -In 10.24127 1.46243 7.32295 0.015458 -0.0017 -0.004214 -In 10.24549 7.31833 1.47529 0.019487 -0.002257 -0.011365 -In 7.32166 1.45802 10.23591 -0.00745 -0.005151 0.008821 -In 7.31833 10.24549 1.47529 -0.002257 0.019487 -0.011365 -In 10.25833 10.25833 4.36287 -0.012309 -0.012309 0.028601 -In 10.24049 4.40178 10.23464 0.0139 -4.5e-5 -0.006853 -In 4.40178 10.24049 10.23464 -4.5e-5 0.0139 -0.006853 -In 7.30517 7.30517 4.36266 0.030216 0.030216 0.03601 -In 7.32107 4.39652 7.32187 -0.010613 -0.005827 -0.015734 -In 4.39652 7.32107 7.32187 -0.005827 -0.010613 -0.015734 -In 1.47421 1.47421 10.25213 0.029351 0.029351 -0.000835 -In 1.50012 10.26062 1.48014 0.007946 -0.003562 -0.007685 -In 10.26062 1.50012 1.48014 -0.003562 0.007946 -0.007685 -In 1.48118 7.31181 4.37909 0.030459 -0.006087 -0.009694 -In 1.48001 4.37796 7.31429 -0.005161 0.001315 0.002062 -In 7.31181 1.48118 4.37909 -0.006087 0.030459 -0.009694 -In 4.37796 1.48001 7.31429 0.001315 -0.005161 0.002062 -In 7.30574 4.35859 1.47979 0.006568 -0.013347 0.005502 -In 4.35859 7.30574 1.47979 -0.013347 0.006568 0.005502 -In 10.2516 4.37362 4.37465 0.011788 0.001996 0.016961 -In 4.37362 10.2516 4.37465 0.001996 0.011788 0.016961 -In 4.38054 4.38054 10.24747 -0.004845 -0.004845 0.026177 -In 1.46874 1.46874 4.39766 -0.02408 -0.02408 0.027359 -In 1.46592 4.39046 1.47209 -0.014638 0.007253 -0.049881 -In 4.39046 1.46592 1.47209 0.007253 -0.014638 -0.049881 -In 4.38949 4.38949 4.39519 0.003679 0.003679 0.005889 -P 0.02056 0.02056 8.78943 0.000326 0.000326 -0.012337 -P 0.04778 8.77786 0.05242 -0.012757 -0.017405 -0.014113 -P 8.77786 0.04778 0.05242 -0.017405 -0.012757 -0.014113 -P 0.0343 8.79682 5.80502 0.016908 -0.001733 0.026641 -P 0.01514 5.84283 8.76402 0.016039 -0.016041 0.016068 -P 8.79682 0.0343 5.80502 -0.001733 0.016908 0.026641 -P 8.78775 5.81055 0.05186 0.004076 0.009325 -0.005823 -P 5.84283 0.01514 8.76402 -0.016041 0.016039 0.016068 -P 5.81055 8.78775 0.05186 0.009325 0.004076 -0.005823 -P 8.76702 5.82374 5.80542 0.022357 -0.031162 0.010784 -P 5.82374 8.76702 5.80542 -0.031162 0.022357 0.010784 -P 5.83824 5.83824 8.78773 -0.012224 -0.012224 0.024814 -P 2.92995 8.78046 8.7808 -0.004766 0.00356 -0.004568 -P 8.78046 2.92995 8.7808 0.00356 -0.004766 -0.004568 -P 8.78263 8.78263 2.93074 -0.008055 -0.008055 -0.024274 -P 2.94295 0.00264 -0.00915 -0.020536 0.022498 0.030085 -P 0.00264 2.94295 -0.00915 0.022498 -0.020536 0.030085 -P 0.01769 0.01769 2.91243 -0.000724 -0.000724 0.020286 -P 2.92727 9.0e-5 5.85865 -0.00348 0.010258 -0.002257 -P 9.0e-5 2.92727 5.85865 0.010258 -0.00348 -0.002257 -P 2.91624 5.85243 11.70282 0.023198 -0.01964 -0.00459 -P 0.00619 5.85305 2.93399 -0.009271 -0.012535 -0.00524 -P 5.85243 2.91624 11.70282 -0.01964 0.023198 -0.00459 -P 5.85305 0.00619 2.93399 -0.012535 -0.009271 -0.00524 -P 2.93211 5.85411 5.85604 -0.007726 0.008535 0.018051 -P 5.85411 2.93211 5.85604 0.008535 -0.007726 0.018051 -P 5.84023 5.84023 2.91366 0.000319 0.000319 -0.006375 -P 2.92786 2.92786 8.78589 -0.009355 -0.009355 -0.014422 -P 2.92726 8.78268 2.93264 0.000482 -0.017546 -0.001818 -P 8.78268 2.92726 2.93264 -0.017546 0.000482 -0.001818 -P 2.92725 2.92725 2.93343 0.010672 0.010672 -0.019564 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34868914 stress="-2.23848 -0.08711 -0.01863 -0.08711 -2.23848 -0.01863 -0.01863 -0.01863 -1.29296" pbc="T T T" -In 8.78169 8.78169 8.79363 0.007688 0.007688 0.000306 -In 10.33036 10.33036 10.3783 -0.006332 -0.006332 -0.031345 -In 10.32248 7.24215 7.20036 0.001866 0.003473 0.008028 -In 7.24215 10.32248 7.20036 0.003473 0.001866 0.008028 -In 7.23556 7.23556 10.37809 0.000525 0.000525 -0.020266 -In 1.46145 10.24184 7.32193 0.00828 0.004673 0.006722 -In 1.45913 7.31896 10.23679 0.018123 -0.001192 0.00341 -In 10.24184 1.46145 7.32193 0.004673 0.00828 0.006722 -In 10.24903 7.31656 1.47587 0.004912 -0.005919 -0.013087 -In 7.31896 1.45913 10.23679 -0.001192 0.018123 0.00341 -In 7.31656 10.24903 1.47587 -0.005919 0.004912 -0.013087 -In 10.25104 10.25104 4.36993 0.004141 0.004141 0.021077 -In 10.24441 4.39988 10.23448 0.003732 -0.020496 0.010219 -In 4.39988 10.24441 10.23448 -0.020496 0.003732 0.010219 -In 7.31423 7.31423 4.37087 -0.006149 -0.006149 0.02362 -In 7.32103 4.39713 7.31929 -0.002743 -0.006502 0.011529 -In 4.39713 7.32103 7.31929 -0.006502 -0.002743 0.011529 -In 1.47719 1.47719 10.25132 -0.002384 -0.002384 -0.003307 -In 1.49797 10.2564 1.48141 -0.013152 -0.000891 -0.002072 -In 10.2564 1.49797 1.48141 -0.000891 -0.013152 -0.002072 -In 1.48435 7.3088 4.37709 0.002319 0.00284 -0.000252 -In 1.4807 4.3767 7.3103 0.008077 -0.010975 0.003657 -In 7.3088 1.48435 4.37709 0.00284 0.002319 -0.000252 -In 4.3767 1.4807 7.3103 -0.010975 0.008077 0.003657 -In 7.30894 4.36126 1.48143 -0.003401 0.006116 -0.005171 -In 4.36126 7.30894 1.48143 0.006116 -0.003401 -0.005171 -In 10.25418 4.37309 4.37524 0.005864 -0.013374 0.002902 -In 4.37309 10.25418 4.37524 -0.013374 0.005864 0.002902 -In 4.37977 4.37977 10.24944 -0.002171 -0.002171 0.001024 -In 1.46309 1.46309 4.39599 0.01321 0.01321 -0.014688 -In 1.46473 4.39067 1.46567 0.010202 -0.003118 -0.004062 -In 4.39067 1.46473 1.46567 -0.003118 0.010202 -0.004062 -In 4.39337 4.39337 4.3913 -0.008991 -0.008991 -0.000877 -P 0.01908 0.01908 8.78947 0.008999 0.008999 0.00462 -P 0.046 8.77378 0.04943 -0.001517 0.005616 -0.004099 -P 8.77378 0.046 0.04943 0.005616 -0.001517 -0.004099 -P 0.03596 8.7917 5.80783 0.010736 -0.001276 0.008112 -P 0.02329 5.83469 8.76745 -0.002293 0.005574 -0.001871 -P 8.7917 0.03596 5.80783 -0.001276 0.010736 0.008112 -P 8.79154 5.81208 0.04967 -0.004143 0.002116 -0.006299 -P 5.83469 0.02329 8.76745 0.005574 -0.002293 -0.001871 -P 5.81208 8.79154 0.04967 0.002116 -0.004143 -0.006299 -P 8.77402 5.82149 5.80696 -0.005958 -0.00913 0.013602 -P 5.82149 8.77402 5.80696 -0.00913 -0.005958 0.013602 -P 5.83911 5.83911 8.79001 -0.013751 -0.013751 -0.001859 -P 2.93008 8.78064 8.78167 -0.006759 0.002568 -0.015905 -P 8.78064 2.93008 8.78167 0.002568 -0.006759 -0.015905 -P 8.78178 8.78178 2.92503 0.007508 0.007508 -0.005836 -P 2.93733 0.00291 -0.0048 -0.003399 0.002608 -0.005236 -P 0.00291 2.93733 -0.0048 0.002608 -0.003399 -0.005236 -P 0.01117 0.01117 2.91502 -0.00727 -0.00727 0.013467 -P 2.9251 0.00123 5.8563 -0.002529 0.001117 0.01192 -P 0.00123 2.9251 5.8563 0.001117 -0.002529 0.01192 -P 2.92068 5.85304 11.70456 0.00716 -0.00607 -0.006132 -P 0.00639 5.85062 2.93352 0.008764 -0.007452 -0.009295 -P 5.85304 2.92068 11.70456 -0.00607 0.00716 -0.006132 -P 5.85062 0.00639 2.93352 -0.007452 0.008764 -0.009295 -P 2.9329 5.85438 5.85507 0.006772 -0.006939 0.015223 -P 5.85438 2.9329 5.85507 -0.006939 0.006772 0.015223 -P 5.8474 5.8474 2.9155 0.004568 0.004568 0.011429 -P 2.92748 2.92748 8.78383 0.007598 0.007598 -0.016581 -P 2.92819 8.7811 2.93385 0.001041 0.004062 -0.007191 -P 8.7811 2.92819 2.93385 0.004062 0.001041 -0.007191 -P 2.92806 2.92806 2.93163 -0.006572 -0.006572 -0.01009 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34868782 stress="-2.23348 -0.09853 -0.02187 -0.09853 -2.23348 -0.02187 -0.02187 -0.02187 -1.29784" pbc="T T T" -In 8.78167 8.78167 8.79257 0.007576 0.007576 0.001086 -In 10.32999 10.32999 10.3782 -0.005712 -0.005712 -0.031847 -In 10.32299 7.24158 7.20101 0.003653 0.002335 0.009289 -In 7.24158 10.32299 7.20101 0.002335 0.003653 0.009289 -In 7.23578 7.23578 10.378 0.000502 0.000502 -0.019568 -In 1.46136 10.2419 7.32183 0.009153 0.003687 0.007691 -In 1.45923 7.3187 10.23687 0.02041 -0.000748 0.002953 -In 10.2419 1.46136 7.32183 0.003687 0.009153 0.007691 -In 10.24936 7.31639 1.47592 0.003695 -0.006342 -0.013205 -In 7.3187 1.45923 10.23687 -0.000748 0.02041 0.002953 -In 7.31639 10.24936 1.47592 -0.006342 0.003695 -0.013205 -In 10.25035 10.25035 4.3706 0.00548 0.00548 0.020603 -In 10.24478 4.3997 10.23446 0.002896 -0.022527 0.011835 -In 4.3997 10.24478 10.23446 -0.022527 0.002896 0.011835 -In 7.31508 7.31508 4.37165 -0.009296 -0.009296 0.022739 -In 7.32102 4.39719 7.31905 -0.001994 -0.006527 0.013978 -In 4.39719 7.32102 7.31905 -0.006527 -0.001994 0.013978 -In 1.47747 1.47747 10.25124 -0.005246 -0.005246 -0.003512 -In 1.49777 10.25599 1.48154 -0.015258 -0.000861 -0.001465 -In 10.25599 1.49777 1.48154 -0.000861 -0.015258 -0.001465 -In 1.48465 7.30851 4.3769 -0.000207 0.00355 0.00055 -In 1.48077 4.37659 7.30993 0.009405 -0.012223 0.003656 -In 7.30851 1.48465 4.3769 0.00355 -0.000207 0.00055 -In 4.37659 1.48077 7.30993 -0.012223 0.009405 0.003656 -In 7.30924 4.36151 1.48159 -0.004188 0.008095 -0.006083 -In 4.36151 7.30924 1.48159 0.008095 -0.004188 -0.006083 -In 10.25442 4.37304 4.37529 0.005424 -0.014863 0.001598 -In 4.37304 10.25442 4.37529 -0.014863 0.005424 0.001598 -In 4.3797 4.3797 10.24962 -0.001953 -0.001953 -0.001193 -In 1.46255 1.46255 4.39583 0.016465 0.016465 -0.018637 -In 1.46462 4.3907 1.46506 0.012492 -0.004068 7.0e-6 -In 4.3907 1.46462 1.46506 -0.004068 0.012492 7.0e-6 -In 4.39373 4.39373 4.39093 -0.010029 -0.010029 -0.001633 -P 0.01894 0.01894 8.78947 0.0098 0.0098 0.006224 -P 0.04583 8.77339 0.04915 -0.000455 0.007798 -0.003162 -P 8.77339 0.04583 0.04915 0.007798 -0.000455 -0.003162 -P 0.03612 8.79121 5.80809 0.010155 -0.00124 0.006359 -P 0.02406 5.83392 8.76778 -0.004026 0.007626 -0.003536 -P 8.79121 0.03612 5.80809 -0.00124 0.010155 0.006359 -P 8.7919 5.81223 0.04947 -0.004921 0.001432 -0.006347 -P 5.83392 0.02406 8.76778 0.007626 -0.004026 -0.003536 -P 5.81223 8.7919 0.04947 0.001432 -0.004921 -0.006347 -P 8.77468 5.82127 5.8071 -0.008646 -0.007035 0.013884 -P 5.82127 8.77468 5.8071 -0.007035 -0.008646 0.013884 -P 5.8392 5.8392 8.79022 -0.013886 -0.013886 -0.004379 -P 2.93009 8.78066 8.78175 -0.006946 0.002474 -0.016961 -P 8.78066 2.93009 8.78175 0.002474 -0.006946 -0.016961 -P 8.7817 8.7817 2.92449 0.008971 0.008971 -0.004105 -P 2.9368 0.00293 -0.00439 -0.001824 0.00073 -0.008556 -P 0.00293 2.9368 -0.00439 0.00073 -0.001824 -0.008556 -P 0.01055 0.01055 2.91526 -0.007912 -0.007912 0.012836 -P 2.9249 0.00134 5.85608 -0.002446 0.000251 0.013277 -P 0.00134 2.9249 5.85608 0.000251 -0.002446 0.013277 -P 2.9211 5.8531 11.70472 0.005653 -0.00478 -0.006242 -P 0.00641 5.85039 2.93348 0.010487 -0.006986 -0.009672 -P 5.8531 2.9211 11.70472 -0.00478 0.005653 -0.006242 -P 5.85039 0.00641 2.93348 -0.006986 0.010487 -0.009672 -P 2.93298 5.85441 5.85498 0.008155 -0.008418 0.014974 -P 5.85441 2.93298 5.85498 -0.008418 0.008155 0.014974 -P 5.84807 5.84807 2.91568 0.004971 0.004971 0.013118 -P 2.92745 2.92745 8.78364 0.009212 0.009212 -0.016783 -P 2.92828 8.78095 2.93397 0.001089 0.006117 -0.007685 -P 8.78095 2.92828 2.93397 0.006117 0.001089 -0.007685 -P 2.92814 2.92814 2.93146 -0.008175 -0.008175 -0.009219 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34967531 stress="-2.20389 -0.16866 0.00809 -0.16866 -2.20389 0.00809 0.00809 0.00809 -1.34852" pbc="T T T" -In 8.78262 8.78262 8.78881 -0.003501 -0.003501 0.0021 -In 10.32787 10.32787 10.3735 0.008182 0.008182 -0.010541 -In 10.32537 7.23982 7.20465 0.005505 -0.007187 -0.003787 -In 7.23982 10.32537 7.20465 -0.007187 0.005505 -0.003787 -In 7.23668 7.23668 10.37502 -0.006429 -0.006429 -0.021118 -In 1.46226 10.2426 7.32252 -0.007393 0.004963 0.003731 -In 1.46238 7.31766 10.23757 0.003156 0.006321 -0.004008 -In 10.2426 1.46226 7.32252 0.004963 -0.007393 0.003731 -In 10.25109 7.31492 1.47433 -0.003699 0.000442 -0.001805 -In 7.31766 1.46238 10.23757 0.006321 0.003156 -0.004008 -In 7.31492 10.25109 1.47433 0.000442 -0.003699 -0.001805 -In 10.24856 10.24856 4.37585 -0.00032 -0.00032 0.011558 -In 10.24654 4.39598 10.23601 -0.006988 -0.003931 -0.004773 -In 4.39598 10.24654 10.23601 -0.003931 -0.006988 -0.004773 -In 7.31698 7.31698 4.37759 0.001466 0.001466 -2.9e-5 -In 7.32074 4.39651 7.32005 -0.003238 0.000467 0.012798 -In 4.39651 7.32074 7.32005 0.000467 -0.003238 0.012798 -In 1.4778 1.4778 10.25048 0.003296 0.003296 -0.011479 -In 1.49495 10.25441 1.48178 -0.013564 0.008133 0.001737 -In 10.25441 1.49495 1.48178 0.008133 -0.013564 0.001737 -In 1.48572 7.30794 4.37629 0.003112 -0.006359 0.004445 -In 1.48228 4.3745 7.30903 -0.004714 0.006696 0.00228 -In 7.30794 1.48572 4.37629 -0.006359 0.003112 0.004445 -In 4.3745 1.48228 7.30903 0.006696 -0.004714 0.00228 -In 7.30979 4.36353 1.48134 -0.005902 0.013047 8.8e-5 -In 4.36353 7.30979 1.48134 0.013047 -0.005902 8.8e-5 -In 10.25605 4.37085 4.37571 0.000259 0.000146 9.0e-5 -In 4.37085 10.25605 4.37571 0.000146 0.000259 9.0e-5 -In 4.37917 4.37917 10.25015 -0.002079 -0.002079 -0.014709 -In 1.46281 1.46281 4.39272 0.003383 0.003383 -0.003586 -In 1.4659 4.39022 1.46283 0.00525 -0.004116 0.001854 -In 4.39022 1.4659 1.46283 -0.004116 0.00525 0.001854 -In 4.39372 4.39372 4.38936 -0.00521 -0.00521 -0.001563 -P 0.01975 0.01975 8.79033 0.005988 0.005988 -0.00429 -P 0.04515 8.77303 0.04768 0.002842 0.005383 -0.014964 -P 8.77303 0.04515 0.04768 0.005383 0.002842 -0.014964 -P 0.03807 8.78926 5.80993 1.1e-5 0.003543 0.005547 -P 0.02635 5.83213 8.76849 -0.000828 -0.003745 0.008994 -P 8.78926 0.03807 5.80993 0.003543 1.1e-5 0.005547 -P 8.79256 5.81295 0.04785 -0.004258 -0.004579 -0.013689 -P 5.83213 0.02635 8.76849 -0.003745 -0.000828 0.008994 -P 5.81295 8.79256 0.04785 -0.004579 -0.004258 -0.013689 -P 8.77594 5.81954 5.80952 0.00172 -0.000682 0.008412 -P 5.81954 8.77594 5.80952 -0.000682 0.00172 0.008412 -P 5.83762 5.83762 8.79042 -0.003811 -0.003811 -0.001824 -P 2.92919 8.78106 8.77976 0.003518 0.001438 0.00667 -P 8.78106 2.92919 8.77976 0.001438 0.003518 0.00667 -P 8.78262 8.78262 2.92195 -0.001471 -0.001471 0.017865 -P 2.9346 0.00312 -0.00403 -0.006417 0.003651 0.003229 -P 0.00312 2.9346 -0.00403 0.003651 -0.006417 0.003229 -P 0.00721 0.00721 2.9179 0.005082 0.005082 0.005793 -P 2.92381 0.00176 5.85707 -0.005838 0.010108 -0.00093 -P 0.00176 2.92381 5.85707 0.010108 -0.005838 -0.00093 -P 2.92341 5.85266 11.70448 0.002844 -0.000112 0.003795 -P 0.0079 5.84859 2.932 0.006458 -0.002728 0.000918 -P 5.85266 2.92341 11.70448 -0.000112 0.002844 0.003795 -P 5.84859 0.0079 2.932 -0.002728 0.006458 0.000918 -P 2.93436 5.85336 5.85667 -0.001915 -0.003147 -0.007609 -P 5.85336 2.93436 5.85667 -0.003147 -0.001915 -0.007609 -P 5.85124 5.85124 2.9181 -0.007101 -0.007101 0.008959 -P 2.92856 2.92856 8.78065 -0.001932 -0.001932 0.022231 -P 2.92875 8.78123 2.93335 -0.000843 0.003576 -0.010134 -P 8.78123 2.92875 2.93335 0.003576 -0.000843 -0.010134 -P 2.92731 2.92731 2.92959 0.004052 0.004052 -0.005148 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34966493 stress="-2.1979 -0.18008 0.01274 -0.18008 -2.1979 0.01274 0.01274 0.01274 -1.35522" pbc="T T T" -In 8.78278 8.78278 8.78822 -0.005208 -0.005208 0.001911 -In 10.32753 10.32753 10.37275 0.010226 0.010226 -0.007536 -In 10.32574 7.23954 7.20523 0.006009 -0.00887 -0.005567 -In 7.23954 10.32574 7.20523 -0.00887 0.006009 -0.005567 -In 7.23682 7.23682 10.37454 -0.007425 -0.007425 -0.021648 -In 1.4624 10.24271 7.32263 -0.009941 0.005231 0.003169 -In 1.46288 7.31749 10.23768 0.000676 0.007342 -0.005065 -In 10.24271 1.4624 7.32263 0.005231 -0.009941 0.003169 -In 10.25137 7.31469 1.47408 -0.004717 0.001399 -0.000144 -In 7.31749 1.46288 10.23768 0.007342 0.000676 -0.005065 -In 7.31469 10.25137 1.47408 0.001399 -0.004717 -0.000144 -In 10.24827 10.24827 4.37668 -0.001381 -0.001381 0.010456 -In 10.24682 4.39539 10.23626 -0.008449 -0.001184 -0.007333 -In 4.39539 10.24682 10.23626 -0.001184 -0.008449 -0.007333 -In 7.31728 7.31728 4.37853 0.003284 0.003284 -0.003287 -In 7.32069 4.39641 7.32021 -0.003457 0.001497 0.012701 -In 4.39641 7.32069 7.32021 0.001497 -0.003457 0.012701 -In 1.47785 1.47785 10.25036 0.004654 0.004654 -0.012786 -In 1.49451 10.25416 1.48182 -0.013556 0.009398 0.00227 -In 10.25416 1.49451 1.48182 0.009398 -0.013556 0.00227 -In 1.48589 7.30785 4.37619 0.003749 -0.008001 0.005009 -In 1.48252 4.37416 7.30889 -0.00683 0.009508 0.001965 -In 7.30785 1.48589 4.37619 -0.008001 0.003749 0.005009 -In 4.37416 1.48252 7.30889 0.009508 -0.00683 0.001965 -In 7.30988 4.36385 1.4813 -0.006097 0.014053 0.001069 -In 4.36385 7.30988 1.4813 0.014053 -0.006097 0.001069 -In 10.25631 4.3705 4.37578 -0.000411 0.002335 -0.00012 -In 4.3705 10.25631 4.37578 0.002335 -0.000411 -0.00012 -In 4.37908 4.37908 10.25023 -0.002139 -0.002139 -0.016746 -In 1.46286 1.46286 4.39223 0.001303 0.001303 -0.001464 -In 1.4661 4.39014 1.46247 0.004183 -0.004172 0.001981 -In 4.39014 1.4661 1.46247 -0.004172 0.004183 0.001981 -In 4.39372 4.39372 4.38911 -0.004401 -0.004401 -0.001664 -P 0.01988 0.01988 8.79047 0.005373 0.005373 -0.005936 -P 0.04504 8.77297 0.04745 0.003359 0.004993 -0.016841 -P 8.77297 0.04504 0.04745 0.004993 0.003359 -0.016841 -P 0.03838 8.78895 5.81022 -0.001595 0.004287 0.005425 -P 0.02671 5.83184 8.76861 -0.000305 -0.005559 0.010998 -P 8.78895 0.03838 5.81022 0.004287 -0.001595 0.005425 -P 8.79266 5.81307 0.04759 -0.004147 -0.005531 -0.014859 -P 5.83184 0.02671 8.76861 -0.005559 -0.000305 0.010998 -P 5.81307 8.79266 0.04759 -0.005531 -0.004147 -0.014859 -P 8.77614 5.81926 5.8099 0.003368 0.00032 0.007551 -P 5.81926 8.77614 5.8099 0.00032 0.003368 0.007551 -P 5.83737 5.83737 8.79045 -0.002208 -0.002208 -0.001417 -P 2.92905 8.78112 8.77945 0.005175 0.001267 0.010435 -P 8.78112 2.92905 8.77945 0.001267 0.005175 0.010435 -P 8.78276 8.78276 2.92155 -0.003102 -0.003102 0.021345 -P 2.93425 0.00315 -0.00398 -0.007177 0.004111 0.005127 -P 0.00315 2.93425 -0.00398 0.004111 -0.007177 0.005127 -P 0.00668 0.00668 2.91832 0.007115 0.007115 0.004705 -P 2.92364 0.00183 5.85722 -0.006389 0.011675 -0.003184 -P 0.00183 2.92364 5.85722 0.011675 -0.006389 -0.003184 -P 2.92378 5.85259 11.70444 0.002425 0.000642 0.005419 -P 0.00813 5.84831 2.93177 0.00582 -0.002055 0.002601 -P 5.85259 2.92378 11.70444 0.000642 0.002425 0.005419 -P 5.84831 0.00813 2.93177 -0.002055 0.00582 0.002601 -P 2.93458 5.8532 5.85694 -0.0035 -0.002319 -0.01119 -P 5.8532 2.93458 5.85694 -0.002319 -0.0035 -0.01119 -P 5.85174 5.85174 2.91848 -0.008989 -0.008989 0.008322 -P 2.92874 2.92874 8.78017 -0.003684 -0.003684 0.02845 -P 2.92882 8.78127 2.93325 -0.001147 0.003176 -0.010521 -P 8.78127 2.92882 2.93325 0.003176 -0.001147 -0.010521 -P 2.92718 2.92718 2.92929 0.005993 0.005993 -0.004502 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.26853891 stress="-3.2197 5.08787 0.13146 5.08787 -3.2197 0.13146 0.13146 0.13146 -0.25066" pbc="T T T" -In 8.78091 8.78091 8.90548 0.002804 0.002804 -0.197759 -In 10.34809 10.34809 10.32649 0.102463 0.102463 0.197895 -In 10.21778 7.34297 7.0626 0.103766 -0.088905 0.080145 -In 7.34297 10.21778 7.0626 -0.088905 0.103766 0.080145 -In 7.21292 7.21292 10.32593 -0.08411 -0.08411 0.198365 -In 1.47044 10.27416 7.3394 0.010425 -0.039152 -0.025395 -In 1.42926 7.35633 10.25004 -0.002155 -0.044114 -0.034491 -In 10.27416 1.47044 7.3394 -0.039152 0.010425 -0.025395 -In 10.23674 7.32434 1.45861 0.005079 -0.003201 -0.006423 -In 7.35633 1.42926 10.25004 -0.044114 -0.002155 -0.034491 -In 7.32434 10.23674 1.45861 -0.003201 0.005079 -0.006423 -In 10.26339 10.26339 4.34132 -0.013478 -0.013478 0.059437 -In 10.21109 4.42065 10.25639 0.083812 -0.022858 0.003242 -In 4.42065 10.21109 10.25639 -0.022858 0.083812 0.003242 -In 7.29795 7.29795 4.34091 0.015811 0.015811 0.05018 -In 7.29131 4.38365 7.34355 0.065387 -0.024125 -0.008869 -In 4.38365 7.29131 7.34355 -0.024125 0.065387 -0.008869 -In 1.51848 1.51848 10.26204 -0.010998 -0.010998 0.033249 -In 1.50531 10.26136 1.5102 -0.001633 0.035357 -0.094605 -In 10.26136 1.50531 1.5102 0.035357 -0.001633 -0.094605 -In 1.48985 7.3128 4.36072 -0.071019 -0.032691 0.083416 -In 1.41195 4.44447 7.3368 0.044368 -0.038547 0.080593 -In 7.3128 1.48985 4.36072 -0.032691 -0.071019 0.083416 -In 4.44447 1.41195 7.3368 -0.038547 0.044368 0.080593 -In 7.29319 4.35333 1.50329 -0.029719 0.00655 -0.108611 -In 4.35333 7.29319 1.50329 0.00655 -0.029719 -0.108611 -In 10.25586 4.36978 4.36765 0.042323 0.064186 0.081951 -In 4.36978 10.25586 4.36765 0.064186 0.042323 0.081951 -In 4.35027 4.35027 10.27658 0.005673 0.005673 0.015059 -In 1.47886 1.47886 4.39647 0.051112 0.051112 0.063416 -In 1.4595 4.40304 1.4629 0.015664 -0.002904 0.018729 -In 4.40304 1.4595 1.4629 -0.002904 0.015664 0.018729 -In 4.37924 4.37924 4.40671 -0.036719 -0.036719 0.108658 -P 0.06614 0.06614 8.81298 -0.018792 -0.018792 -0.059135 -P 0.03976 8.81716 0.07014 -0.002699 -0.039813 -0.014706 -P 8.81716 0.03976 0.07014 -0.039813 -0.002699 -0.014706 -P 0.06021 8.83553 5.78298 0.003667 -0.031925 0.039932 -P 11.59991 5.9612 8.76322 0.103965 -0.117218 -0.035549 -P 8.83553 0.06021 5.78298 -0.031925 0.003667 0.039932 -P 8.74449 5.8149 0.06932 0.049543 0.00818 -0.032075 -P 5.9612 11.59991 8.76322 -0.117218 0.103965 -0.035549 -P 5.8149 8.74449 0.06932 0.00818 0.049543 -0.032075 -P 8.72661 5.79415 5.78378 0.018377 0.003651 0.046227 -P 5.79415 8.72661 5.78378 0.003651 0.018377 0.046227 -P 5.78986 5.78986 8.81303 0.047066 0.047066 -0.083951 -P 2.92509 8.78641 8.78426 0.020304 -0.016646 4.7e-5 -P 8.78641 2.92509 8.78426 -0.016646 0.020304 4.7e-5 -P 8.78072 8.78072 2.93375 0.001109 0.001109 -0.054285 -P 2.94486 0.00287 0.00567 0.058135 -0.053582 -0.09903 -P 0.00287 2.94486 0.00567 -0.053582 0.058135 -0.09903 -P 0.02632 0.02632 2.93452 0.048593 0.048593 -0.102792 -P 2.93813 0.00589 5.85424 0.033194 0.008365 0.061211 -P 0.00589 2.93813 5.85424 0.008365 0.033194 0.061211 -P 2.90439 5.86513 11.69663 -0.030329 -0.002094 0.017613 -P 11.70314 5.85984 2.92877 0.007314 0.021932 -0.016387 -P 5.86513 2.90439 11.69663 -0.002094 -0.030329 0.017613 -P 5.85984 11.70314 2.92877 0.021932 0.007314 -0.016387 -P 2.9126 5.85969 5.85975 -0.002098 -0.05249 0.018273 -P 5.85969 2.9126 5.85975 -0.05249 -0.002098 0.018273 -P 5.82707 5.82707 2.933 -0.051198 -0.051198 -0.083042 -P 2.94187 2.94187 8.75419 -0.065209 -0.065209 -0.107004 -P 2.9402 8.77926 2.94331 -0.061744 0.021019 -0.060251 -P 8.77926 2.9402 2.94331 0.021019 -0.061744 -0.060251 -P 2.93369 2.93369 2.92033 -0.017026 -0.017026 -0.028265 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35005005 stress="-2.16639 -0.11567 0.03883 -0.11567 -2.16639 0.03883 0.03883 0.03883 -1.42169" pbc="T T T" -In 8.78265 8.78265 8.78614 -0.003912 -0.003912 -0.002113 -In 10.32763 10.32763 10.36876 0.011007 0.011007 -0.006022 -In 10.32806 7.2372 7.20672 0.007743 -0.006884 0.000487 -In 7.2372 10.32806 7.20672 -0.006884 0.007743 0.000487 -In 7.23635 7.23635 10.36966 -0.004858 -0.004858 -0.009071 -In 1.46157 10.24387 7.3235 0.000264 0.001024 -0.003242 -In 1.46495 7.31787 10.23741 -0.002662 -0.003288 0.002511 -In 10.24387 1.46157 7.3235 0.001024 0.000264 -0.003242 -In 10.25179 7.31396 1.47307 -0.004586 0.004423 0.000629 -In 7.31787 1.46495 10.23741 -0.003288 -0.002662 0.002511 -In 7.31396 10.25179 1.47307 0.004423 -0.004586 0.000629 -In 10.24696 10.24696 4.38142 0.002929 0.002929 -0.003425 -In 10.24673 4.39291 10.2362 0.003889 0.002105 0.005159 -In 4.39291 10.24673 10.2362 0.002105 0.003889 0.005159 -In 7.31892 7.31892 4.38178 -0.003816 -0.003816 -0.001696 -In 7.32003 4.3962 7.3226 -0.002607 -0.002414 -0.00695 -In 4.3962 7.32003 7.3226 -0.002414 -0.002607 -0.00695 -In 1.47871 1.47871 10.24809 -0.000898 -0.000898 0.008997 -In 1.49085 10.25448 1.48229 -0.001127 0.004723 -0.00252 -In 10.25448 1.49085 1.48229 0.004723 -0.001127 -0.00252 -In 1.48708 7.30638 4.3765 0.00258 0.00796 -0.004741 -In 1.48251 4.37419 7.30861 0.000211 0.002662 0.006938 -In 7.30638 1.48708 4.3765 0.00796 0.00258 -0.004741 -In 4.37419 1.48251 7.30861 0.002662 0.000211 0.006938 -In 7.30936 4.36708 1.48129 0.001158 0.003003 0.002135 -In 4.36708 7.30936 1.48129 0.003003 0.001158 0.002135 -In 10.25727 4.36945 4.37603 -0.002353 0.001094 -0.000944 -In 4.36945 10.25727 4.37603 0.001094 -0.002353 -0.000944 -In 4.37845 4.37845 10.24821 0.002038 0.002038 0.007267 -In 1.4632 1.4632 4.39008 0.002977 0.002977 0.002323 -In 1.46748 4.38926 1.46136 -0.004396 0.000738 -0.004112 -In 4.38926 1.46748 1.46136 0.000738 -0.004396 -0.004112 -In 4.3931 4.3931 4.3879 -0.003025 -0.003025 0.00261 -P 0.02114 0.02114 8.79017 0.003487 0.003487 -0.001855 -P 0.04509 8.77345 0.04418 -0.007014 0.000509 -0.002469 -P 8.77345 0.04509 0.04418 0.000509 -0.007014 -0.002469 -P 0.03938 8.78833 5.81213 -0.000139 -0.003999 0.000109 -P 0.0281 5.82994 8.77059 -8.2e-5 -0.001027 0.00951 -P 8.78833 0.03938 5.81213 -0.003999 -0.000139 0.000109 -P 8.79249 5.81275 0.0445 -0.00518 0.006499 -0.005347 -P 5.82994 0.0281 8.77059 -0.001027 -8.2e-5 0.00951 -P 5.81275 8.79249 0.0445 0.006499 -0.00518 -0.005347 -P 8.7774 5.81822 5.81246 -0.001618 -0.000251 -0.002304 -P 5.81822 8.7774 5.81246 -0.000251 -0.001618 -0.002304 -P 5.83607 5.83607 8.79038 -0.003809 -0.003809 -0.002795 -P 2.92921 8.78154 8.77966 -0.002453 0.002313 0.000123 -P 8.78154 2.92921 8.77966 0.002313 -0.002453 0.000123 -P 8.78291 8.78291 2.92294 -0.000904 -0.000904 0.006387 -P 2.93187 0.00385 -0.00304 -0.001596 -0.001534 0.00048 -P 0.00385 2.93187 -0.00304 -0.001534 -0.001596 0.00048 -P 0.00559 0.00559 2.92063 -0.000489 -0.000489 0.010249 -P 2.92207 0.00373 5.85739 0.000473 -0.000363 -0.004784 -P 0.00373 2.92207 5.85739 -0.000363 0.000473 -0.004784 -P 2.92556 5.85241 11.70505 0.000745 0.003821 -0.000537 -P 0.00988 5.8469 2.93121 -0.005181 0.005285 0.002637 -P 5.85241 2.92556 11.70505 0.003821 0.000745 -0.000537 -P 5.8469 0.00988 2.93121 0.005285 -0.005181 0.002637 -P 2.93495 5.85222 5.85644 0.002879 0.002743 0.000448 -P 5.85222 2.93495 5.85644 0.002743 0.002879 0.000448 -P 5.85246 5.85246 2.92116 -0.001967 -0.001967 0.008922 -P 2.92893 2.92893 8.78228 -0.003283 -0.003283 -0.007913 -P 2.92896 8.78189 2.93139 -0.002993 -0.004329 -0.002435 -P 8.78189 2.92896 2.93139 -0.004329 -0.002993 -0.002435 -P 2.9275 2.9275 2.92749 0.003756 0.003756 0.006568 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35003174 stress="-2.16221 -0.11306 0.04004 -0.11306 -2.16221 0.04004 0.04004 0.04004 -1.42321" pbc="T T T" -In 8.78264 8.78264 8.78601 -0.003854 -0.003854 -0.002539 -In 10.32764 10.32764 10.36852 0.011104 0.011104 -0.006488 -In 10.32821 7.23706 7.20681 0.008193 -0.007109 0.001084 -In 7.23706 10.32821 7.20681 -0.007109 0.008193 0.001084 -In 7.23632 7.23632 10.36936 -0.00478 -0.00478 -0.008894 -In 1.46152 10.24395 7.32355 0.000728 0.001006 -0.003456 -In 1.46507 7.31789 10.2374 -0.002586 -0.003875 0.002948 -In 10.24395 1.46152 7.32355 0.001006 0.000728 -0.003456 -In 10.25182 7.31392 1.47301 -0.004459 0.004435 0.000482 -In 7.31789 1.46507 10.2374 -0.003875 -0.002586 0.002948 -In 7.31392 10.25182 1.47301 0.004435 -0.004459 0.000482 -In 10.24688 10.24688 4.38171 0.003018 0.003018 -0.003759 -In 10.24673 4.39275 10.23619 0.00462 0.00201 0.005916 -In 4.39275 10.24673 10.23619 0.00201 0.00462 0.005916 -In 7.31902 7.31902 4.38198 -0.004014 -0.004014 -0.00122 -In 7.31999 4.39618 7.32275 -0.00266 -0.002689 -0.007731 -In 4.39618 7.31999 7.32275 -0.002689 -0.00266 -0.007731 -In 1.47876 1.47876 10.24796 -0.001083 -0.001083 0.009981 -In 1.49063 10.2545 1.48232 -0.000789 0.004475 -0.002755 -In 10.2545 1.49063 1.48232 0.004475 -0.000789 -0.002755 -In 1.48716 7.30629 4.37652 0.002717 0.008647 -0.005279 -In 1.48251 4.37419 7.30859 0.000593 0.002271 0.007148 -In 7.30629 1.48716 4.37652 0.008647 0.002717 -0.005279 -In 4.37419 1.48251 7.30859 0.002271 0.000593 0.007148 -In 7.30933 4.36728 1.48129 0.001547 0.002735 0.002195 -In 4.36728 7.30933 1.48129 0.002735 0.001547 0.002195 -In 10.25733 4.36939 4.37604 -0.002316 0.000874 -0.000957 -In 4.36939 10.25733 4.37604 0.000874 -0.002316 -0.000957 -In 4.37842 4.37842 10.24809 0.002183 0.002183 0.008405 -In 1.46322 1.46322 4.38995 0.003128 0.003128 0.002278 -In 1.46757 4.38921 1.46129 -0.004701 0.000903 -0.004621 -In 4.38921 1.46757 1.46129 0.000903 -0.004701 -0.004621 -In 4.39306 4.39306 4.38782 -0.003068 -0.003068 0.00266 -P 0.02122 0.02122 8.79015 0.00341 0.00341 -0.001618 -P 0.04509 8.77348 0.04398 -0.007606 0.000247 -0.001559 -P 8.77348 0.04509 0.04398 0.000247 -0.007606 -0.001559 -P 0.03944 8.7883 5.81224 -0.000111 -0.004457 -0.000143 -P 0.02819 5.82983 8.77071 -6.7e-5 -0.000743 0.00934 -P 8.7883 0.03944 5.81224 -0.004457 -0.000111 -0.000143 -P 8.79248 5.81273 0.04431 -0.005229 0.007185 -0.004724 -P 5.82983 0.02819 8.77071 -0.000743 -6.7e-5 0.00934 -P 5.81273 8.79248 0.04431 0.007185 -0.005229 -0.004724 -P 8.77748 5.81816 5.81262 -0.001905 -0.000225 -0.00284 -P 5.81816 8.77748 5.81262 -0.000225 -0.001905 -0.00284 -P 5.83599 5.83599 8.79037 -0.003941 -0.003941 -0.002848 -P 2.92922 8.78157 8.77967 -0.002893 0.002358 -0.000414 -P 8.78157 2.92922 8.77967 0.002358 -0.002893 -0.000414 -P 8.78291 8.78291 2.92303 -0.000789 -0.000789 0.005595 -P 2.93172 0.00389 -0.00298 -0.001245 -0.001846 0.000163 -P 0.00389 2.93172 -0.00298 -0.001846 -0.001245 0.000163 -P 0.00552 0.00552 2.92077 -0.000913 -0.000913 0.010513 -P 2.92197 0.00385 5.8574 0.000923 -0.00109 -0.004885 -P 0.00385 2.92197 5.8574 -0.00109 0.000923 -0.004885 -P 2.92567 5.8524 11.70508 0.000642 0.003992 -0.000914 -P 0.00998 5.84682 2.93118 -0.005826 0.005723 0.00266 -P 5.8524 2.92567 11.70508 0.003992 0.000642 -0.000914 -P 5.84682 0.00998 2.93118 0.005723 -0.005826 0.00266 -P 2.93497 5.85216 5.8564 0.003211 0.003041 0.00114 -P 5.85216 2.93497 5.8564 0.003041 0.003211 0.00114 -P 5.85251 5.85251 2.92132 -0.001562 -0.001562 0.008883 -P 2.92894 2.92894 8.78241 -0.003257 -0.003257 -0.010031 -P 2.92896 8.78193 2.93128 -0.003098 -0.004762 -0.001857 -P 8.78193 2.92896 2.93128 -0.004762 -0.003098 -0.001857 -P 2.92752 2.92752 2.92738 0.003625 0.003625 0.007197 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35006895 stress="-2.13899 -0.08189 -0.01199 -0.08189 -2.13899 -0.01199 -0.01199 -0.01199 -1.46582" pbc="T T T" -In 8.78205 8.78205 8.78495 0.001931 0.001931 -0.005474 -In 10.32924 10.32924 10.36626 0.000868 0.000868 -0.009254 -In 10.33015 7.23527 7.20747 0.000293 -0.002623 0.005193 -In 7.23527 10.33015 7.20747 -0.002623 0.000293 0.005193 -In 7.23548 7.23548 10.36646 -0.002336 -0.002336 -0.008178 -In 1.46135 10.24448 7.32336 0.004109 -0.002296 -0.005203 -In 1.4654 7.31747 10.23773 -9.8e-5 0.004001 0.003353 -In 10.24448 1.46135 7.32336 -0.002296 0.004109 -0.005203 -In 10.25133 7.3143 1.47274 -0.006443 0.002577 0.001162 -In 7.31747 1.4654 10.23773 0.004001 -9.8e-5 0.003353 -In 7.3143 10.25133 1.47274 0.002577 -0.006443 0.001162 -In 10.24687 10.24687 4.38277 -0.002608 -0.002608 0.002897 -In 10.24735 4.3922 10.23701 -0.004971 7.4e-5 0.004996 -In 4.3922 10.24735 10.23701 7.4e-5 -0.004971 0.004996 -In 7.319 7.319 4.3829 -0.001471 -0.001471 0.002036 -In 7.3194 4.39573 7.32246 0.004899 -0.001605 -0.002536 -In 4.39573 7.3194 7.32246 -0.001605 0.004899 -0.002536 -In 1.47889 1.47889 10.24861 0.001428 0.001428 0.002218 -In 1.48929 10.25524 1.48209 -0.001904 -0.004844 0.001317 -In 10.25524 1.48929 1.48209 -0.004844 -0.001904 0.001317 -In 1.48794 7.30702 4.37588 -0.001027 0.00093 -0.000269 -In 1.48259 4.37452 7.30951 -0.001937 0.001605 -0.002425 -In 7.30702 1.48794 4.37588 0.00093 -0.001027 -0.000269 -In 4.37452 1.48259 7.30951 0.001605 -0.001937 -0.002425 -In 7.30938 4.36875 1.48159 0.00255 0.001816 0.000628 -In 4.36875 7.30938 1.48159 0.001816 0.00255 0.000628 -In 10.25733 4.36916 4.37599 -0.004448 -0.001684 -0.00371 -In 4.36916 10.25733 4.37599 -0.001684 -0.004448 -0.00371 -In 4.37851 4.37851 10.2486 -0.004392 -0.004392 0.001918 -In 1.46378 1.46378 4.38955 0.003307 0.003307 0.003165 -In 1.46737 4.38904 1.46026 -0.002561 0.005948 0.005144 -In 4.38904 1.46737 1.46026 0.005948 -0.002561 0.005144 -In 4.39242 4.39242 4.38779 0.001507 0.001507 0.009658 -P 0.02212 0.02212 8.78983 0.006672 0.006672 -0.004548 -P 0.04403 8.77367 0.04266 -0.003982 0.001689 0.003345 -P 8.77367 0.04403 0.04266 0.001689 -0.003982 0.003345 -P 0.03976 8.78746 5.81286 -0.000669 -0.00051 -0.00225 -P 0.02864 5.82908 8.7727 0.002484 -0.002572 0.001415 -P 8.78746 0.03976 5.81286 -0.00051 -0.000669 -0.00225 -P 8.79168 5.81364 0.04261 -0.001367 0.004352 0.004391 -P 5.82908 0.02864 8.7727 -0.002572 0.002484 0.001415 -P 5.81364 8.79168 0.04261 0.004352 -0.001367 0.004391 -P 8.77763 5.81778 5.81308 -0.000684 0.001407 -0.000903 -P 5.81778 8.77763 5.81308 0.001407 -0.000684 -0.000903 -P 5.835 5.835 8.78994 -0.005393 -0.005393 -0.006963 -P 2.92887 8.78205 8.77968 2.9e-5 -0.000114 -0.000445 -P 8.78205 2.92887 8.77968 -0.000114 2.9e-5 -0.000445 -P 8.78285 8.78285 2.92429 -0.000195 -0.000195 -0.000943 -P 2.93075 0.00386 -0.00265 0.001479 -0.00119 0.00124 -P 0.00386 2.93075 -0.00265 -0.00119 0.001479 0.00124 -P 0.00503 0.00503 2.92303 0.002956 0.002956 -0.002104 -P 2.92158 0.00433 5.85677 0.008156 -0.001926 0.001906 -P 0.00433 2.92158 5.85677 -0.001926 0.008156 0.001906 -P 2.92636 5.8529 11.70516 -0.00045 0.001051 0.00349 -P 0.00974 5.84715 2.93137 -0.003302 0.003656 -0.003335 -P 5.8529 2.92636 11.70516 0.001051 -0.00045 0.00349 -P 5.84715 0.00974 2.93137 0.003656 -0.003302 -0.003335 -P 2.93555 5.85226 5.8564 -0.007949 0.000242 -0.000966 -P 5.85226 2.93555 5.8564 0.000242 -0.007949 -0.000966 -P 5.85253 5.85253 2.92347 -0.001641 -0.001641 -0.001843 -P 2.92854 2.92854 8.7817 0.001185 0.001185 0.003725 -P 2.92857 8.78146 2.93039 0.002284 0.006159 -0.005235 -P 8.78146 2.92857 2.93039 0.006159 0.002284 -0.005235 -P 2.92815 2.92815 2.9278 -0.002454 -0.002454 -0.006916 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.350039 stress="-2.13258 -0.07751 -0.01902 -0.07751 -2.13258 -0.01902 -0.01902 -0.01902 -1.46914" pbc="T T T" -In 8.78196 8.78196 8.78479 0.002445 0.002445 -0.006317 -In 10.32948 10.32948 10.36593 -0.000293 -0.000293 -0.010077 -In 10.33043 7.235 7.20756 -0.000388 -0.002436 0.005952 -In 7.235 10.33043 7.20756 -0.002436 -0.000388 0.005952 -In 7.23536 7.23536 10.36603 -0.002217 -0.002217 -0.008897 -In 1.46132 10.24456 7.32333 0.004491 -0.002521 -0.005523 -In 1.46545 7.31741 10.23777 0.000494 0.004946 0.003593 -In 10.24456 1.46132 7.32333 -0.002521 0.004491 -0.005523 -In 10.25125 7.31436 1.4727 -0.007005 0.002487 0.001111 -In 7.31741 1.46545 10.23777 0.004946 0.000494 0.003593 -In 7.31436 10.25125 1.4727 0.002487 -0.007005 0.001111 -In 10.24686 10.24686 4.38293 -0.003465 -0.003465 0.004372 -In 10.24744 4.39212 10.23713 -0.006133 -0.00051 0.005229 -In 4.39212 10.24744 10.23713 -0.00051 -0.006133 0.005229 -In 7.319 7.319 4.38303 -0.001071 -0.001071 0.002888 -In 7.31931 4.39567 7.32242 0.005728 -0.001657 -0.001826 -In 4.39567 7.31931 7.32242 -0.001657 0.005728 -0.001826 -In 1.47891 1.47891 10.24871 0.001869 0.001869 0.001338 -In 1.48909 10.25535 1.48205 -0.00259 -0.005937 0.001865 -In 10.25535 1.48909 1.48205 -0.005937 -0.00259 0.001865 -In 1.48806 7.30713 4.37578 -0.001269 3.8e-5 0.000247 -In 1.48261 4.37456 7.30964 -0.002283 0.001581 -0.003576 -In 7.30713 1.48806 4.37578 3.8e-5 -0.001269 0.000247 -In 4.37456 1.48261 7.30964 0.001581 -0.002283 -0.003576 -In 7.30939 4.36897 1.48164 0.002698 0.002118 0.000481 -In 4.36897 7.30939 1.48164 0.002118 0.002698 0.000481 -In 10.25733 4.36912 4.37598 -0.00474 -0.002197 -0.004124 -In 4.36912 10.25733 4.37598 -0.002197 -0.00474 -0.004124 -In 4.37853 4.37853 10.24868 -0.0053 -0.0053 0.001167 -In 1.46387 1.46387 4.38949 0.003592 0.003592 0.003114 -In 1.46734 4.38902 1.46011 -0.002315 0.006593 0.006187 -In 4.38902 1.46734 1.46011 0.006593 -0.002315 0.006187 -In 4.39233 4.39233 4.38778 0.001978 0.001978 0.010674 -P 0.02226 0.02226 8.78978 0.007132 0.007132 -0.004958 -P 0.04387 8.7737 0.04247 -0.003455 0.001916 0.004067 -P 8.7737 0.04387 0.04247 0.001916 -0.003455 0.004067 -P 0.03981 8.78733 5.81295 -0.000759 8.1e-5 -0.002524 -P 0.02871 5.82897 8.77299 0.002887 -0.002855 0.000205 -P 8.78733 0.03981 5.81295 8.1e-5 -0.000759 -0.002524 -P 8.79157 5.81378 0.04236 -0.000783 0.003928 0.005748 -P 5.82897 0.02871 8.77299 -0.002855 0.002887 0.000205 -P 5.81378 8.79157 0.04236 0.003928 -0.000783 0.005748 -P 8.77765 5.81772 5.81315 -0.0005 0.001634 -0.000594 -P 5.81772 8.77765 5.81315 0.001634 -0.0005 -0.000594 -P 5.83486 5.83486 8.78988 -0.005597 -0.005597 -0.007538 -P 2.92882 8.78212 8.77969 0.000436 -0.000475 -0.000424 -P 8.78212 2.92882 8.77969 -0.000475 0.000436 -0.000424 -P 8.78284 8.78284 2.92448 -0.000114 -0.000114 -0.001891 -P 2.93061 0.00386 -0.0026 0.001888 -0.001063 0.001389 -P 0.00386 2.93061 -0.0026 -0.001063 0.001888 0.001389 -P 0.00495 0.00495 2.92336 0.003533 0.003533 -0.004009 -P 2.92152 0.0044 5.85667 0.009199 -0.002072 0.002893 -P 0.0044 2.92152 5.85667 -0.002072 0.009199 0.002893 -P 2.92646 5.85298 11.70517 -0.000621 0.000589 0.004103 -P 0.00971 5.8472 2.9314 -0.002948 0.003358 -0.004201 -P 5.85298 2.92646 11.70517 0.000589 -0.000621 0.004103 -P 5.8472 0.00971 2.9314 0.003358 -0.002948 -0.004201 -P 2.93564 5.85228 5.85639 -0.009549 -0.000145 -0.001246 -P 5.85228 2.93564 5.85639 -0.000145 -0.009549 -0.001246 -P 5.85253 5.85253 2.92379 -0.001644 -0.001644 -0.003441 -P 2.92848 2.92848 8.78159 0.001826 0.001826 0.005742 -P 2.92851 8.78139 2.93026 0.003068 0.007719 -0.005649 -P 8.78139 2.92851 2.93026 0.007719 0.003068 -0.005649 -P 2.92824 2.92824 2.92786 -0.003347 -0.003347 -0.008936 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35015718 stress="-2.11104 -0.10077 -0.01927 -0.10077 -2.11104 -0.01927 -0.01927 -0.01927 -1.51038" pbc="T T T" -In 8.78184 8.78184 8.78331 0.004241 0.004241 -0.004382 -In 10.33057 10.33057 10.36316 -0.003079 -0.003079 -0.009083 -In 10.33174 7.23347 7.20872 -0.00122 -0.000769 0.005084 -In 7.23347 10.33174 7.20872 -0.000769 -0.00122 0.005084 -In 7.23451 7.23451 10.36295 -0.001524 -0.001524 -0.007326 -In 1.46173 10.24463 7.32254 0.003493 -0.001407 -0.003075 -In 1.46574 7.3177 10.23843 -6.0e-6 0.005833 0.003418 -In 10.24463 1.46173 7.32254 -0.001407 0.003493 -0.003075 -In 10.25009 7.31492 1.47264 -0.001888 0.001384 0.000297 -In 7.3177 1.46574 10.23843 0.005833 -6.0e-6 0.003418 -In 7.31492 10.25009 1.47264 0.001384 -0.001888 0.000297 -In 10.24644 10.24644 4.38418 -0.000721 -0.000721 -0.000101 -In 10.24716 4.39168 10.23832 -0.006939 0.000161 0.002108 -In 4.39168 10.24716 10.23832 0.000161 -0.006939 0.002108 -In 7.31886 7.31886 4.38402 6.2e-5 6.2e-5 -0.000552 -In 7.31957 4.39516 7.322 0.004041 -0.002285 7.5e-5 -In 4.39516 7.31957 7.322 -0.002285 0.004041 7.5e-5 -In 1.47923 1.47923 10.24932 0.003234 0.003234 -0.000306 -In 1.48785 10.25517 1.48211 -0.0028 -0.001959 -0.000402 -In 10.25517 1.48785 1.48211 -0.001959 -0.0028 -0.000402 -In 1.48846 7.30764 4.37536 -0.002756 -0.00145 -0.00434 -In 1.48239 4.37498 7.30986 -0.00026 -0.00194 -0.001143 -In 7.30764 1.48846 4.37536 -0.00145 -0.002756 -0.00434 -In 4.37498 1.48239 7.30986 -0.00194 -0.00026 -0.001143 -In 7.30974 4.37025 1.48191 -0.000174 -0.000553 -0.001099 -In 4.37025 7.30974 1.48191 -0.000553 -0.000174 -0.001099 -In 10.25676 4.36871 4.37546 -0.000294 0.003116 -0.003628 -In 4.36871 10.25676 4.37546 0.003116 -0.000294 -0.003628 -In 4.37797 4.37797 10.24918 -0.003677 -0.003677 0.000913 -In 1.46468 1.46468 4.38958 0.001203 0.001203 0.004132 -In 1.46693 4.38968 1.46012 -0.001792 0.004745 0.006019 -In 4.38968 1.46693 1.46012 0.004745 -0.001792 0.006019 -In 4.39211 4.39211 4.38902 -0.0008 -0.0008 0.003043 -P 0.02373 0.02373 8.78896 0.005321 0.005321 -0.008653 -P 0.04273 8.77406 0.04203 -0.003183 0.001776 0.001812 -P 8.77406 0.04273 0.04203 0.001776 -0.003183 0.001812 -P 0.03994 8.78676 5.81309 -0.002142 0.000121 0.000878 -P 0.02937 5.82812 8.7744 0.001807 -0.002248 0.001017 -P 8.78676 0.03994 5.81309 0.000121 -0.002142 0.000878 -P 8.79092 5.81487 0.04185 -0.001414 0.002488 0.003004 -P 5.82812 0.02937 8.7744 -0.002248 0.001807 0.001017 -P 5.81487 8.79092 0.04185 0.002488 -0.001414 0.003004 -P 8.7777 5.81765 5.8134 0.003205 0.001204 0.000346 -P 5.81765 8.7777 5.8134 0.001204 0.003205 0.000346 -P 5.8335 5.8335 8.78869 -0.006061 -0.006061 -0.006178 -P 2.92862 8.78239 8.77964 0.001645 -0.001309 0.001155 -P 8.78239 2.92862 8.77964 -0.001309 0.001645 0.001155 -P 8.78278 8.78278 2.92513 -0.001555 -0.001555 0.001728 -P 2.93015 0.00371 -0.0022 0.002418 -0.000758 0.004533 -P 0.00371 2.93015 -0.0022 -0.000758 0.002418 0.004533 -P 0.00502 0.00502 2.92447 0.001268 0.001268 -0.00228 -P 2.92233 0.0045 5.85657 0.006493 -0.00162 0.000521 -P 0.0045 2.92233 5.85657 -0.00162 0.006493 0.000521 -P 2.92687 5.8534 11.7057 -2.4e-5 0.000359 0.004329 -P 0.00919 5.84783 2.93103 -0.003671 0.003202 -0.001582 -P 5.8534 2.92687 11.7057 0.000359 -2.4e-5 0.004329 -P 5.84783 0.00919 2.93103 0.003202 -0.003671 -0.001582 -P 2.93492 5.85233 5.85624 -0.00746 0.00198 -0.000199 -P 5.85233 2.93492 5.85624 0.00198 -0.00746 -0.000199 -P 5.85235 5.85235 2.92489 -0.000714 -0.000714 -0.003231 -P 2.92842 2.92842 8.78177 0.001599 0.001599 0.001602 -P 2.9286 8.78198 2.92898 0.001513 0.001917 -0.001102 -P 8.78198 2.9286 2.92898 0.001917 0.001513 -0.001102 -P 2.92828 2.92828 2.92709 0.000625 0.000625 -0.005378 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35009984 stress="-2.07449 -0.14061 -0.01938 -0.14061 -2.07449 -0.01938 -0.01938 -0.01938 -1.58344" pbc="T T T" -In 8.78162 8.78162 8.78072 0.007179 0.007179 -0.001422 -In 10.33247 10.33247 10.35833 -0.007617 -0.007617 -0.007653 -In 10.33402 7.23078 7.21075 -0.002309 0.001764 0.00367 -In 7.23078 10.33402 7.21075 0.001764 -0.002309 0.00367 -In 7.23304 7.23304 10.35758 -0.000577 -0.000577 -0.005092 -In 1.46244 10.24476 7.32116 0.001774 0.000659 0.001035 -In 1.46624 7.3182 10.23957 -0.000742 0.007325 0.003349 -In 10.24476 1.46244 7.32116 0.000659 0.001774 0.001035 -In 10.24804 7.3159 1.47254 0.00672 -0.000366 -0.001212 -In 7.3182 1.46624 10.23957 0.007325 -0.000742 0.003349 -In 7.3159 10.24804 1.47254 -0.000366 0.00672 -0.001212 -In 10.24571 10.24571 4.38638 0.004003 0.004003 -0.007513 -In 10.24666 4.3909 10.2404 -0.008237 0.001183 -0.003034 -In 4.3909 10.24666 10.2404 0.001183 -0.008237 -0.003034 -In 7.31862 7.31862 4.38573 0.001975 0.001975 -0.006168 -In 7.32002 4.39426 7.32127 0.000926 -0.003537 0.003312 -In 4.39426 7.32002 7.32127 -0.003537 0.000926 0.003312 -In 1.47978 1.47978 10.25039 0.00569 0.00569 -0.002972 -In 1.48569 10.25485 1.48221 -0.003454 0.005134 -0.00439 -In 10.25485 1.48569 1.48221 0.005134 -0.003454 -0.00439 -In 1.48915 7.30854 4.37463 -0.005146 -0.003858 -0.012556 -In 1.48202 4.37571 7.31024 0.003276 -0.007972 0.00335 -In 7.30854 1.48915 4.37463 -0.003858 -0.005146 -0.012556 -In 4.37571 1.48202 7.31024 -0.007972 0.003276 0.00335 -In 7.31035 4.37248 1.48239 -0.005125 -0.004717 -0.003722 -In 4.37248 7.31035 1.48239 -0.004717 -0.005125 -0.003722 -In 10.25578 4.36797 4.37454 0.007375 0.012246 -0.00284 -In 4.36797 10.25578 4.37454 0.012246 0.007375 -0.00284 -In 4.37699 4.37699 10.25004 -0.000806 -0.000806 0.000625 -In 1.4661 1.4661 4.38974 -0.002721 -0.002721 0.00586 -In 1.4662 4.39083 1.46014 -0.001043 0.00164 0.005472 -In 4.39083 1.4662 1.46014 0.00164 -0.001043 0.005472 -In 4.39173 4.39173 4.39119 -0.005818 -0.005818 -0.010014 -P 0.02631 0.02631 8.78754 0.002143 0.002143 -0.015116 -P 0.04072 8.77469 0.04126 -0.00273 0.001535 -0.002195 -P 8.77469 0.04072 0.04126 0.001535 -0.00273 -0.002195 -P 0.04017 8.78575 5.81332 -0.00457 0.000186 0.006821 -P 0.03052 5.82662 8.77687 -4.9e-5 -0.001211 0.002411 -P 8.78575 0.04017 5.81332 0.000186 -0.00457 0.006821 -P 8.78978 5.81679 0.04095 -0.002525 -4.8e-5 -0.001827 -P 5.82662 0.03052 8.77687 -0.001211 -4.9e-5 0.002411 -P 5.81679 8.78978 0.04095 -4.8e-5 -0.002525 -0.001827 -P 8.77778 5.81752 5.81383 0.009671 0.000448 0.002013 -P 5.81752 8.77778 5.81383 0.000448 0.009671 0.002013 -P 5.83114 5.83114 8.78662 -0.006884 -0.006884 -0.003776 -P 2.92828 8.78288 8.77957 0.003748 -0.002774 0.003915 -P 8.78288 2.92828 8.77957 -0.002774 0.003748 0.003915 -P 8.78268 8.78268 2.92628 -0.004079 -0.004079 0.008049 -P 2.92935 0.00346 -0.0015 0.003344 -0.000233 0.010017 -P 0.00346 2.92935 -0.0015 -0.000233 0.003344 0.010017 -P 0.00515 0.00515 2.9264 -0.002701 -0.002701 0.000682 -P 2.92374 0.00466 5.8564 0.00176 -0.000859 -0.003642 -P 0.00466 2.92374 5.8564 -0.000859 0.00176 -0.003642 -P 2.92758 5.85413 11.70664 0.000999 -7.0e-5 0.004703 -P 0.00829 5.84894 2.9304 -0.004935 0.002911 0.002963 -P 5.85413 2.92758 11.70664 -7.0e-5 0.000999 0.004703 -P 5.84894 0.00829 2.9304 0.002911 -0.004935 0.002963 -P 2.93366 5.85243 5.85597 -0.003801 0.005686 0.001617 -P 5.85243 2.93366 5.85597 0.005686 -0.003801 0.001617 -P 5.85204 5.85204 2.92681 0.000937 0.000937 -0.002881 -P 2.9283 2.9283 8.78209 0.001184 0.001184 -0.005622 -P 2.92875 8.783 2.92673 -0.001191 -0.008241 0.006835 -P 8.783 2.92875 2.92673 -0.008241 -0.001191 0.006835 -P 2.92834 2.92834 2.92576 0.007526 0.007526 0.000885 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35020187 stress="-2.04918 -0.10817 -0.01317 -0.10817 -2.04918 -0.01317 -0.01317 -0.01317 -1.60843" pbc="T T T" -In 8.78193 8.78193 8.7796 0.004796 0.004796 0.000528 -In 10.33281 10.33281 10.35598 -0.004544 -0.004544 -0.007609 -In 10.33481 7.2298 7.21176 -0.000856 0.000811 0.003147 -In 7.2298 10.33481 7.21176 0.000811 -0.000856 0.003147 -In 7.23241 7.23241 10.35515 -0.000991 -0.000991 -0.005889 -In 1.46282 10.24485 7.32066 0.002684 -0.000702 0.00068 -In 1.46639 7.31881 10.24021 -0.000962 0.003439 0.002862 -In 10.24485 1.46282 7.32066 -0.000702 0.002684 0.00068 -In 10.2476 7.31627 1.47243 0.004546 0.000254 -0.001884 -In 7.31881 1.46639 10.24021 0.003439 -0.000962 0.002862 -In 7.31627 10.2476 1.47243 0.000254 0.004546 -0.001884 -In 10.24564 10.24564 4.38684 0.003189 0.003189 -0.004827 -In 10.246 4.39066 10.24106 -0.004218 0.00176 -0.002128 -In 4.39066 10.246 10.24106 0.00176 -0.004218 -0.002128 -In 7.31863 7.31863 4.38608 2.7e-5 2.7e-5 -0.001997 -In 7.32025 4.39371 7.32116 -2.0e-5 -0.001616 0.000901 -In 4.39371 7.32025 7.32116 -0.001616 -2.0e-5 0.000901 -In 1.48031 1.48031 10.25066 0.003014 0.003014 -0.001903 -In 1.48463 10.255 1.48201 -0.001111 0.002711 -0.001853 -In 10.255 1.48463 1.48201 0.002711 -0.001111 -0.001853 -In 1.48915 7.30868 4.37365 -0.006667 -0.002246 -0.006068 -In 1.48205 4.37556 7.31058 0.002142 -0.005034 0.001804 -In 7.30868 1.48915 4.37365 -0.002246 -0.006667 -0.006068 -In 4.37556 1.48205 7.31058 -0.005034 0.002142 0.001804 -In 7.31032 4.37311 1.48237 -0.004385 -0.003996 -0.002168 -In 4.37311 7.31032 1.48237 -0.003996 -0.004385 -0.002168 -In 10.25579 4.36835 4.37402 0.005339 0.009138 -0.00135 -In 4.36835 10.25579 4.37402 0.009138 0.005339 -0.00135 -In 4.37656 4.37656 10.25042 -0.000104 -0.000104 0.001664 -In 1.46652 1.46652 4.39013 -0.002323 -0.002323 0.002683 -In 1.46586 4.39138 1.46045 5.9e-5 0.001001 0.0048 -In 4.39138 1.46586 1.46045 0.001001 5.9e-5 0.0048 -In 4.39126 4.39126 4.3915 -0.00241 -0.00241 -0.006429 -P 0.02746 0.02746 8.78614 0.001213 0.001213 -0.006918 -P 0.03977 8.77503 0.04083 -0.001579 0.003277 -0.002495 -P 8.77503 0.03977 0.04083 0.003277 -0.001579 -0.002495 -P 0.04001 8.78536 5.81379 -0.002746 -0.000277 0.004564 -P 0.03098 5.82596 8.77799 0.000458 -0.000481 0.002852 -P 8.78536 0.04001 5.81379 -0.000277 -0.002746 0.004564 -P 8.78919 5.81756 0.04049 -0.002486 -5.0e-6 -0.001991 -P 5.82596 0.03098 8.77799 -0.000481 0.000458 0.002852 -P 5.81756 8.78919 0.04049 -5.0e-6 -0.002486 -0.001991 -P 8.77835 5.81749 5.81412 0.005877 0.000781 0.002693 -P 5.81749 8.77835 5.81412 0.000781 0.005877 0.002693 -P 5.82981 5.82981 8.78558 -0.004349 -0.004349 -0.001361 -P 2.92835 8.78292 8.77976 0.001124 -0.001494 0.003265 -P 8.78292 2.92835 8.77976 -0.001494 0.001124 0.003265 -P 8.78242 8.78242 2.92718 -0.001432 -0.001432 0.003077 -P 2.92921 0.00334 -0.00067 0.003963 0.00056 0.005488 -P 0.00334 2.92921 -0.00067 0.00056 0.003963 0.005488 -P 0.00505 0.00505 2.92721 -0.001432 -0.001432 0.000717 -P 2.9244 0.00468 5.85612 0.000439 -0.001131 -0.004061 -P 0.00468 2.9244 5.85612 -0.001131 0.000439 -0.004061 -P 2.92792 5.85442 11.70727 -0.00193 -0.00151 0.001079 -P 0.00766 5.84954 2.93031 -0.002815 0.001576 -0.000103 -P 5.85442 2.92792 11.70727 -0.00151 -0.00193 0.001079 -P 5.84954 0.00766 2.93031 0.001576 -0.002815 -0.000103 -P 2.93294 5.85278 5.85596 -0.001792 0.003285 -0.000231 -P 5.85278 2.93294 5.85596 0.003285 -0.001792 -0.000231 -P 5.85197 5.85197 2.92742 0.000889 0.000889 -0.002011 -P 2.92833 2.92833 8.78191 0.001594 0.001594 -0.00318 -P 2.92875 8.78296 2.92621 -0.000728 -0.004423 0.005371 -P 8.78296 2.92875 2.92621 -0.004423 -0.000728 0.005371 -P 2.92878 2.92878 2.92527 0.002848 0.002848 0.003106 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35019664 stress="-2.02369 -0.06123 -0.0033 -0.06123 -2.02369 -0.0033 -0.0033 -0.0033 -1.65911" pbc="T T T" -In 8.7824 8.7824 8.7779 0.001216 0.001216 0.003037 -In 10.33333 10.33333 10.35239 0.000268 0.000268 -0.007799 -In 10.33601 7.22831 7.2133 0.001511 -0.000817 0.002454 -In 7.22831 10.33601 7.2133 -0.000817 0.001511 0.002454 -In 7.23147 7.23147 10.35146 -0.001718 -0.001718 -0.00723 -In 1.46341 10.24499 7.31991 0.004168 -0.002764 4.0e-5 -In 1.46664 7.31973 10.24118 -0.00131 -0.002425 0.002206 -In 10.24499 1.46341 7.31991 -0.002764 0.004168 4.0e-5 -In 10.24692 7.31684 1.47227 0.001151 0.001316 -0.002914 -In 7.31973 1.46664 10.24118 -0.002425 -0.00131 0.002206 -In 7.31684 10.24692 1.47227 0.001316 0.001151 -0.002914 -In 10.24553 10.24553 4.38755 0.001886 0.001886 -0.000555 -In 10.24501 4.39028 10.24207 0.001772 0.002519 -0.000477 -In 4.39028 10.24501 10.24207 0.002519 0.001772 -0.000477 -In 7.31865 7.31865 4.38661 -0.00294 -0.00294 0.004528 -In 7.3206 4.39287 7.321 -0.001394 0.001168 -0.002846 -In 4.39287 7.3206 7.321 0.001168 -0.001394 -0.002846 -In 1.48112 1.48112 10.25106 -0.000856 -0.000856 -0.000115 -In 1.48302 10.25523 1.48171 0.002309 -0.000996 0.001989 -In 10.25523 1.48302 1.48171 -0.000996 0.002309 0.001989 -In 1.48914 7.30891 4.37215 -0.008943 0.000253 0.003526 -In 1.4821 4.37534 7.31109 0.000356 -0.000576 -0.000457 -In 7.30891 1.48914 4.37215 0.000253 -0.008943 0.003526 -In 4.37534 1.4821 7.31109 -0.000576 0.000356 -0.000457 -In 7.31026 4.37407 1.48235 -0.003259 -0.002799 0.000192 -In 4.37407 7.31026 1.48235 -0.002799 -0.003259 0.000192 -In 10.25581 4.36893 4.37323 0.002184 0.004463 0.000699 -In 4.36893 10.25581 4.37323 0.004463 0.002184 0.000699 -In 4.3759 4.3759 10.251 0.00081 0.00081 0.003379 -In 1.46716 1.46716 4.39071 -0.001582 -0.001582 -0.002116 -In 1.46533 4.39222 1.46092 0.00162 0.000229 0.003907 -In 4.39222 1.46533 1.46092 0.000229 0.00162 0.003907 -In 4.39055 4.39055 4.39198 0.00266 0.00266 -0.00088 -P 0.0292 0.0292 8.78401 -0.000145 -0.000145 0.005458 -P 0.03832 8.77554 0.04018 0.000119 0.005923 -0.002987 -P 8.77554 0.03832 0.04018 0.005923 0.000119 -0.002987 -P 0.03977 8.78476 5.81451 -1.0e-6 -0.001002 0.00116 -P 0.03168 5.82495 8.77969 0.001215 0.000615 0.003663 -P 8.78476 0.03977 5.81451 -0.001002 -1.0e-6 0.00116 -P 8.78829 5.81872 0.0398 -0.002484 0.000106 -0.002306 -P 5.82495 0.03168 8.77969 0.000615 0.001215 0.003663 -P 5.81872 8.78829 0.0398 0.000106 -0.002484 -0.002306 -P 8.77921 5.81745 5.81455 0.000176 0.001321 0.003736 -P 5.81745 8.77921 5.81455 0.001321 0.000176 0.003736 -P 5.8278 5.8278 8.784 -0.000551 -0.000551 0.002255 -P 2.92845 8.78298 8.78004 -0.002861 0.000469 0.002297 -P 8.78298 2.92845 8.78004 0.000469 -0.002861 0.002297 -P 8.78201 8.78201 2.92855 0.002611 0.002611 -0.004415 -P 2.92901 0.00317 0.00059 0.004882 0.001765 -0.001334 -P 0.00317 2.92901 0.00059 0.001765 0.004882 -0.001334 -P 0.0049 0.0049 2.92844 0.000491 0.000491 0.000856 -P 2.92541 0.0047 5.85571 -0.001549 -0.001505 -0.004722 -P 0.0047 2.92541 5.85571 -0.001505 -0.001549 -0.004722 -P 2.92844 5.85487 0.00072 -0.006339 -0.003667 -0.004395 -P 0.0067 5.85046 2.93017 0.000393 -0.000412 -0.004736 -P 5.85487 2.92844 0.00072 -0.003667 -0.006339 -0.004395 -P 5.85046 0.0067 2.93017 -0.000412 0.000393 -0.004736 -P 2.93186 5.85331 5.85593 0.001213 -0.000364 -0.003052 -P 5.85331 2.93186 5.85593 -0.000364 0.001213 -0.003052 -P 5.85186 5.85186 2.92835 0.000785 0.000785 -0.000673 -P 2.92836 2.92836 8.78163 0.002206 0.002206 0.000478 -P 2.92874 8.78289 2.92541 -4.2e-5 0.001356 0.003058 -P 8.78289 2.92874 2.92541 0.001356 -4.2e-5 0.003058 -P 2.92945 2.92945 2.92453 -0.004203 -0.004203 0.00639 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35024438 stress="-2.0121 -0.05206 0.00345 -0.05206 -2.0121 0.00345 0.00345 0.00345 -1.67514" pbc="T T T" -In 8.78261 8.78261 8.77767 -0.000391 -0.000391 0.001554 -In 10.33348 10.33348 10.35088 0.001823 0.001823 -0.005505 -In 10.33644 7.22786 7.21389 0.002119 -0.000897 0.003445 -In 7.22786 10.33644 7.21389 -0.000897 0.002119 0.003445 -In 7.23109 7.23109 10.34996 -0.001279 -0.001279 -0.005158 -In 1.46386 10.24483 7.31972 0.002064 -0.000641 0.000773 -In 1.46661 7.3198 10.2416 -0.002027 -0.000349 0.001697 -In 10.24483 1.46386 7.31972 -0.000641 0.002064 0.000773 -In 10.24682 7.31709 1.47201 -0.000402 0.002098 -0.004943 -In 7.3198 1.46661 10.2416 -0.000349 -0.002027 0.001697 -In 7.31709 10.24682 1.47201 0.002098 -0.000402 -0.004943 -In 10.24564 10.24564 4.3877 0.000353 0.000353 0.000988 -In 10.24487 4.39037 10.2423 0.0011 0.001294 0.000706 -In 4.39037 10.24487 10.2423 0.001294 0.0011 0.000706 -In 7.31844 7.31844 4.38707 9.6e-5 9.6e-5 0.00297 -In 7.32059 4.39274 7.32075 -0.00088 -0.000749 -0.000705 -In 4.39274 7.32059 7.32075 -0.000749 -0.00088 -0.000705 -In 1.48127 1.48127 10.25116 3.4e-5 3.4e-5 0.001248 -In 1.48276 10.25523 1.48177 0.003743 -7.2e-5 0.001098 -In 10.25523 1.48276 1.48177 -7.2e-5 0.003743 0.001098 -In 1.4885 7.30899 4.37201 -0.004965 0.000433 0.002909 -In 1.48214 4.37524 7.31119 -0.000392 0.000183 -0.001555 -In 7.30899 1.4885 4.37201 0.000433 -0.004965 0.002909 -In 4.37524 1.48214 7.31119 0.000183 -0.000392 -0.001555 -In 7.31001 4.37413 1.48236 -0.001528 -0.003548 -0.000797 -In 4.37413 7.31001 1.48236 -0.003548 -0.001528 -0.000797 -In 10.25597 4.36941 4.37306 -0.00027 0.002608 6.8e-5 -In 4.36941 10.25597 4.37306 0.002608 -0.00027 6.8e-5 -In 4.37578 4.37578 10.2514 0.000212 0.000212 0.001895 -In 1.46722 1.46722 4.39071 -0.002247 -0.002247 -0.001242 -In 1.46531 4.39246 1.46132 0.002047 -0.002233 0.002498 -In 4.39246 1.46531 1.46132 -0.002233 0.002047 0.002498 -In 4.39055 4.39055 4.39204 0.002045 0.002045 -0.000242 -P 0.02966 0.02966 8.78384 0.00084 0.00084 0.001076 -P 0.03794 8.7761 0.03979 0.000709 0.004185 -0.002082 -P 8.7761 0.03794 0.03979 0.004185 0.000709 -0.002082 -P 0.03971 8.78453 5.81478 -0.001587 0.001083 0.001703 -P 0.03195 5.82472 8.78041 0.001505 0.000121 0.000349 -P 8.78453 0.03971 5.81478 0.001083 -0.001587 0.001703 -P 8.78787 5.81904 0.03945 -0.002557 0.00013 -0.001403 -P 5.82472 0.03195 8.78041 0.000121 0.001505 0.000349 -P 5.81904 8.78787 0.03945 0.00013 -0.002557 -0.001403 -P 8.77945 5.81754 5.81494 -0.000394 0.001348 0.002524 -P 5.81754 8.77945 5.81494 0.001348 -0.000394 0.002524 -P 5.82723 5.82723 8.78374 -0.000989 -0.000989 0.000259 -P 2.92827 8.78303 8.78028 -0.000221 -0.001407 0.001492 -P 8.78303 2.92827 8.78028 -0.001407 -0.000221 0.001492 -P 8.78209 8.78209 2.9286 0.000852 0.000852 -0.001868 -P 2.9293 0.00325 0.00083 0.002474 0.001511 -0.001042 -P 0.00325 2.9293 0.00083 0.001511 0.002474 -0.001042 -P 0.00489 0.00489 2.92883 0.000751 0.000751 -0.001169 -P 2.92557 0.0046 5.85526 -0.000657 -0.000407 -0.001875 -P 0.0046 2.92557 5.85526 -0.000407 -0.000657 -0.001875 -P 2.92812 5.85472 0.00066 -0.003532 -0.002776 -0.001498 -P 0.00647 5.85067 2.92979 0.000245 0.000635 -0.003884 -P 5.85472 2.92812 0.00066 -0.002776 -0.003532 -0.001498 -P 5.85067 0.00647 2.92979 0.000635 0.000245 -0.003884 -P 2.93166 5.85342 5.8557 4.4e-5 -0.000704 -0.002928 -P 5.85342 2.93166 5.8557 -0.000704 4.4e-5 -0.002928 -P 5.85188 5.85188 2.92854 0.000256 0.000256 -0.000909 -P 2.92852 2.92852 8.78159 0.001062 0.001062 0.001573 -P 2.92874 8.78297 2.92542 0.000248 0.000198 0.003427 -P 8.78297 2.92874 2.92542 0.000198 0.000248 0.003427 -P 2.92933 2.92933 2.92479 -0.002346 -0.002346 0.004575 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35023943 stress="-1.99531 -0.03574 0.01506 -0.03574 -1.99531 0.01506 0.01506 0.01506 -1.7084" pbc="T T T" -In 8.78299 8.78299 8.77725 -0.00343 -0.00343 -0.000937 -In 10.33377 10.33377 10.34816 0.004473 0.004473 -0.00059 -In 10.33721 7.22704 7.21494 0.002975 -0.000779 0.004904 -In 7.22704 10.33721 7.21494 -0.000779 0.002975 0.004904 -In 7.23041 7.23041 10.34725 -0.000338 -0.000338 -0.001028 -In 1.46468 10.24453 7.31936 -0.001982 0.003185 0.00228 -In 1.46655 7.31992 10.24235 -0.003371 0.003247 0.000508 -In 10.24453 1.46468 7.31936 0.003185 -0.001982 0.00228 -In 10.24664 7.31753 1.47156 -0.003002 0.003291 -0.008468 -In 7.31992 1.46655 10.24235 0.003247 -0.003371 0.000508 -In 7.31753 10.24664 1.47156 0.003291 -0.003002 -0.008468 -In 10.24583 10.24583 4.38797 -0.002451 -0.002451 0.003484 -In 10.24462 4.39051 10.24273 0.000186 -0.00082 0.002469 -In 4.39051 10.24462 10.24273 -0.00082 0.000186 0.002469 -In 7.31807 7.31807 4.38791 0.00564 0.00564 -5.6e-5 -In 7.32058 4.39248 7.3203 -5.2e-5 -0.003879 0.003308 -In 4.39248 7.32058 7.3203 -0.003879 -5.2e-5 0.003308 -In 1.48155 1.48155 10.25134 0.001415 0.001415 0.003534 -In 1.48229 10.25521 1.48188 0.006566 0.001587 -0.000479 -In 10.25521 1.48229 1.48188 0.001587 0.006566 -0.000479 -In 1.48734 7.30913 4.37175 0.00239 0.000705 0.002098 -In 1.48221 4.37505 7.31138 -0.001781 0.001722 -0.00375 -In 7.30913 1.48734 4.37175 0.000705 0.00239 0.002098 -In 4.37505 1.48221 7.31138 0.001722 -0.001781 -0.00375 -In 7.30957 4.37423 1.48237 0.001693 -0.005197 -0.002572 -In 4.37423 7.30957 1.48237 -0.005197 0.001693 -0.002572 -In 10.25626 4.37026 4.37277 -0.00473 -0.001016 -0.000735 -In 4.37026 10.25626 4.37277 -0.001016 -0.00473 -0.000735 -In 4.37557 4.37557 10.25212 -0.000733 -0.000733 -0.001009 -In 1.46732 1.46732 4.39072 -0.003664 -0.003664 0.000184 -In 1.46526 4.3929 1.46205 0.002998 -0.006983 -0.000286 -In 4.3929 1.46526 1.46205 -0.006983 0.002998 -0.000286 -In 4.39055 4.39055 4.39216 0.001129 0.001129 0.000702 -P 0.03047 0.03047 8.78352 0.002683 0.002683 -0.006761 -P 0.03726 8.77711 0.03909 0.001746 0.001084 -0.00041 -P 8.77711 0.03726 0.03909 0.001084 0.001746 -0.00041 -P 0.03959 8.78412 5.81527 -0.004443 0.004809 0.002715 -P 0.03244 5.82432 8.7817 0.002034 -0.000774 -0.005515 -P 8.78412 0.03959 5.81527 0.004809 -0.004443 0.002715 -P 8.78712 5.81961 0.03881 -0.002691 0.000243 0.000203 -P 5.82432 0.03244 8.7817 -0.000774 0.002034 -0.005515 -P 5.81961 8.78712 0.03881 0.000243 -0.002691 0.000203 -P 8.77988 5.81769 5.81563 -0.001447 0.001402 0.000358 -P 5.81769 8.77988 5.81563 0.001402 -0.001447 0.000358 -P 5.82619 5.82619 8.78327 -0.001815 -0.001815 -0.003373 -P 2.92795 8.78312 8.78072 0.004505 -0.004754 3.3e-5 -P 8.78312 2.92795 8.78072 -0.004754 0.004505 3.3e-5 -P 8.78224 8.78224 2.92869 -0.002287 -0.002287 0.002746 -P 2.92983 0.00339 0.00127 -0.001876 0.001059 -0.00051 -P 0.00339 2.92983 0.00127 0.001059 -0.001876 -0.00051 -P 0.00489 0.00489 2.92953 0.001257 0.001257 -0.004733 -P 2.92585 0.00442 5.85446 0.000977 0.001563 0.003249 -P 0.00442 2.92585 5.85446 0.001563 0.000977 0.003249 -P 2.92755 5.85446 0.00055 0.001548 -0.001169 0.003741 -P 0.00607 5.85106 2.92911 -3.4e-5 0.002554 -0.002338 -P 5.85446 2.92755 0.00055 -0.001169 0.001548 0.003741 -P 5.85106 0.00607 2.92911 0.002554 -3.4e-5 -0.002338 -P 2.93129 5.85363 5.85529 -0.002079 -0.001307 -0.00271 -P 5.85363 2.93129 5.85529 -0.001307 -0.002079 -0.00271 -P 5.85193 5.85193 2.9289 -0.000735 -0.000735 -0.00126 -P 2.92882 2.92882 8.78152 -0.000988 -0.000988 0.003549 -P 2.92873 8.78311 2.92543 0.000776 -0.00183 0.004064 -P 8.78311 2.92873 2.92543 -0.00183 0.000776 0.004064 -P 2.92911 2.92911 2.92526 0.000993 0.000993 0.001232 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.27863755 stress="-3.29227 3.74063 -0.20727 3.74063 -3.29227 -0.20727 -0.20727 -0.20727 -0.29945" pbc="T T T" -In 8.78103 8.78103 8.89179 0.00164 0.00164 -0.023004 -In 10.35673 10.35673 10.33543 -0.01395 -0.01395 0.110145 -In 10.2192 7.34133 7.06366 0.116946 -0.091432 0.094143 -In 7.34133 10.2192 7.06366 -0.091432 0.116946 0.094143 -In 7.20416 7.20416 10.33464 0.042929 0.042929 0.1158 -In 1.47042 10.27342 7.33873 0.015543 -0.040547 -0.022729 -In 1.42939 7.35539 10.24941 -0.005874 -0.043517 -0.036605 -In 10.27342 1.47042 7.33873 -0.040547 0.015543 -0.022729 -In 10.23696 7.32405 1.45815 0.00247 0.001723 0.000912 -In 7.35539 1.42939 10.24941 -0.043517 -0.005874 -0.036605 -In 7.32405 10.23696 1.45815 0.001723 0.00247 0.000912 -In 10.25977 10.25977 4.34681 0.048528 0.048528 -0.022834 -In 10.21456 4.41893 10.25838 0.044916 0.006084 -0.039772 -In 4.41893 10.21456 10.25838 0.006084 0.044916 -0.039772 -In 7.3016 7.3016 4.34624 -0.045542 -0.045542 -0.0322 -In 7.29377 4.3838 7.3446 0.041873 -0.036513 -0.034527 -In 4.3838 7.29377 7.3446 -0.036513 0.041873 -0.034527 -In 1.51898 1.51898 10.2628 -0.024079 -0.024079 0.032188 -In 1.50549 10.26197 1.50863 -0.005898 0.038787 -0.101387 -In 10.26197 1.50549 1.50863 0.038787 -0.005898 -0.101387 -In 1.48671 7.3103 4.36468 -0.035816 0.005795 0.035807 -In 1.41407 4.44344 7.33928 0.017224 -0.030557 0.062803 -In 7.3103 1.48671 4.36468 0.005795 -0.035816 0.035807 -In 4.44344 1.41407 7.33928 -0.030557 0.017224 0.062803 -In 7.28982 4.35516 1.49887 0.028155 -0.028612 -0.062594 -In 4.35516 7.28982 1.49887 -0.028612 0.028155 -0.062594 -In 10.2614 4.37534 4.37448 -0.046484 -0.016202 -0.018693 -In 4.37534 10.2614 4.37448 -0.016202 -0.046484 -0.018693 -In 4.35595 4.35595 10.28333 -0.092482 -0.092482 -0.099362 -In 1.48113 1.48113 4.39881 0.025659 0.025659 0.04174 -In 1.46172 4.40444 1.46398 -0.022934 -0.031869 0.005275 -In 4.40444 1.46172 1.46398 -0.031869 -0.022934 0.005275 -In 4.37876 4.37876 4.41327 -0.04092 -0.04092 0.017734 -P 0.06474 0.06474 8.81251 2.4e-5 2.4e-5 -0.074983 -P 0.03872 8.81722 0.06974 0.0166 -0.058467 -0.013451 -P 8.81722 0.03872 0.06974 -0.058467 0.0166 -0.013451 -P 0.0602 8.83523 5.78335 0.006076 -0.03913 0.048034 -P 11.6018 5.95925 8.76243 0.109276 -0.126481 -0.034532 -P 8.83523 0.0602 5.78335 -0.03913 0.006076 0.048034 -P 8.74458 5.81631 0.06858 0.068891 -0.016955 -0.030598 -P 5.95925 11.6018 8.76243 -0.126481 0.109276 -0.034532 -P 5.81631 8.74458 0.06858 -0.016955 0.068891 -0.030598 -P 8.72726 5.79441 5.78449 0.012547 -0.00072 0.050065 -P 5.79441 8.72726 5.78449 -0.00072 0.012547 0.050065 -P 5.79218 5.79218 8.81257 0.02026 0.02026 -0.110169 -P 2.92568 8.78507 8.78316 0.015814 0.004463 0.023252 -P 8.78507 2.92568 8.78316 0.004463 0.015814 0.023252 -P 8.78076 8.78076 2.93227 0.000885 0.000885 -0.045886 -P 2.94634 -0.00123 0.00138 0.047518 0.009858 -0.049679 -P -0.00123 2.94634 0.00138 0.009858 0.047518 -0.049679 -P 0.03008 0.03008 2.92751 -0.002565 -0.002565 -0.005892 -P 2.93952 0.00489 5.85456 0.017069 0.032851 0.079933 -P 0.00489 2.93952 5.85456 0.032851 0.017069 0.079933 -P 2.90463 5.86465 11.69849 -0.0481 0.007138 -0.014043 -P 11.70332 5.86036 2.92888 0.006419 0.020027 -0.025783 -P 5.86465 2.90463 11.69849 0.007138 -0.0481 -0.014043 -P 5.86036 11.70332 2.92888 0.020027 0.006419 -0.025783 -P 2.91207 5.85717 5.85783 0.006859 -0.021916 0.065363 -P 5.85717 2.91207 5.85783 -0.021916 0.006859 0.065363 -P 5.82316 5.82316 2.92536 0.001473 0.001473 0.036088 -P 2.93392 2.93392 8.74435 0.05238 0.05238 0.034908 -P 2.93379 8.7792 2.93754 0.038569 0.021922 0.027503 -P 8.7792 2.93379 2.93754 0.021922 0.038569 0.027503 -P 2.93187 2.93187 2.91796 0.012374 0.012374 0.008327 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027265 stress="-1.98508 -0.03202 0.01621 -0.03202 -1.98508 0.01621 0.01621 0.01621 -1.72783" pbc="T T T" -In 8.78301 8.78301 8.777 -0.003456 -0.003456 -0.000957 -In 10.33413 10.33413 10.34682 0.004938 0.004938 -0.0 -In 10.33772 7.22661 7.21569 0.001972 -0.000568 0.003751 -In 7.22661 10.33772 7.21569 -0.000568 0.001972 0.003751 -In 7.23007 7.23007 10.3459 -0.000984 -0.000984 0.000114 -In 1.46497 10.24455 7.3193 -0.001509 0.002729 0.002313 -In 1.46636 7.32015 10.24273 -0.002217 0.002127 -0.000316 -In 10.24455 1.46497 7.3193 0.002729 -0.001509 0.002313 -In 10.24641 7.3179 1.47092 -0.003407 0.002685 -0.006742 -In 7.32015 1.46636 10.24273 0.002127 -0.002217 -0.000316 -In 7.3179 10.24641 1.47092 0.002685 -0.003407 -0.006742 -In 10.2458 10.2458 4.38827 -0.002418 -0.002418 0.001497 -In 10.24451 4.39054 10.24305 4.1e-5 -0.000481 0.001753 -In 4.39054 10.24451 10.24305 -0.000481 4.1e-5 0.001753 -In 7.31817 7.31817 4.38831 0.004679 0.004679 -0.001515 -In 7.32058 4.39217 7.32025 -0.000958 -0.003396 0.002213 -In 4.39217 7.32058 7.32025 -0.003396 -0.000958 0.002213 -In 1.48175 1.48175 10.2516 0.000987 0.000987 0.002393 -In 1.48239 10.25528 1.48191 0.006531 0.001179 -0.000109 -In 10.25528 1.48239 1.48191 0.001179 0.006531 -0.000109 -In 1.4869 7.30923 4.37173 0.002542 0.001111 0.00195 -In 1.48215 4.37505 7.31128 -0.000261 0.000979 -0.003231 -In 7.30923 1.4869 4.37173 0.001111 0.002542 0.00195 -In 4.37505 1.48215 7.31128 0.000979 -0.000261 -0.003231 -In 7.30943 4.37402 1.48225 0.002101 -0.003793 -0.001425 -In 4.37402 7.30943 1.48225 -0.003793 0.002101 -0.001425 -In 10.25617 4.37062 4.3726 -0.003934 -0.000922 -0.000241 -In 4.37062 10.25617 4.3726 -0.000922 -0.003934 -0.000241 -In 4.37543 4.37543 10.25241 -0.000506 -0.000506 -0.001803 -In 1.46719 1.46719 4.39073 -0.003058 -0.003058 0.001125 -In 1.46539 4.39276 1.46239 0.002176 -0.006263 -0.000483 -In 4.39276 1.46539 1.46239 -0.006263 0.002176 -0.000483 -In 4.39061 4.39061 4.39225 0.001053 0.001053 0.000197 -P 0.031 0.031 8.78304 0.003802 0.003802 -0.005444 -P 0.03702 8.77765 0.03874 0.00202 0.001398 0.000527 -P 8.77765 0.03702 0.03874 0.001398 0.00202 0.000527 -P 0.03932 8.78416 5.81564 -0.003025 0.004027 0.002855 -P 0.03278 5.82409 8.78204 0.002001 -0.001762 -0.004413 -P 8.78416 0.03932 5.81564 0.004027 -0.003025 0.002855 -P 8.78662 5.8199 0.03852 -0.002157 -0.000506 0.000176 -P 5.82409 0.03278 8.78204 -0.001762 0.002001 -0.004413 -P 5.8199 8.78662 0.03852 -0.000506 -0.002157 0.000176 -P 8.78002 5.81783 5.81598 -0.00149 0.001135 0.000899 -P 5.81783 8.78002 5.81598 0.001135 -0.00149 0.000899 -P 5.8256 5.8256 8.78288 -0.001943 -0.001943 -0.003575 -P 2.92802 8.78293 8.78093 0.003423 -0.002839 0.000133 -P 8.78293 2.92802 8.78093 -0.002839 0.003423 0.000133 -P 8.78219 8.78219 2.92886 -0.001515 -0.001515 0.001574 -P 2.93 0.00352 0.00145 -0.002685 0.00046 -0.000684 -P 0.00352 2.93 0.00145 0.00046 -0.002685 -0.000684 -P 0.00494 0.00494 2.92964 -0.000508 -0.000508 -0.005006 -P 2.92603 0.00441 5.85423 0.001186 0.000634 0.003335 -P 0.00441 2.92603 5.85423 0.000634 0.001186 0.003335 -P 2.92735 5.85427 0.00069 0.0016 -0.000169 0.003408 -P 0.00587 5.85137 2.92867 -0.000658 0.002448 -0.002029 -P 5.85427 2.92735 0.00069 -0.000169 0.0016 0.003408 -P 5.85137 0.00587 2.92867 0.002448 -0.000658 -0.002029 -P 2.93101 5.85367 5.85496 -0.001627 -0.000959 -0.001095 -P 5.85367 2.93101 5.85496 -0.000959 -0.001627 -0.001095 -P 5.85192 5.85192 2.92901 0.00037 0.00037 -0.0015 -P 2.92892 2.92892 8.78166 -0.001668 -0.001668 0.001386 -P 2.92876 8.78309 2.92564 4.8e-5 -0.002061 0.002414 -P 8.78309 2.92876 2.92564 -0.002061 4.8e-5 0.002414 -P 2.92905 2.92905 2.92555 0.001319 0.001319 0.001598 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027902 stress="-1.95753 -0.02086 0.02156 -0.02086 -1.95753 0.02156 0.02156 0.02156 -1.78986" pbc="T T T" -In 8.78305 8.78305 8.77626 -0.003407 -0.003407 -0.000953 -In 10.3352 10.3352 10.3428 0.006046 0.006046 0.002136 -In 10.33928 7.22531 7.21795 -0.001288 0.000225 -0.000163 -In 7.22531 10.33928 7.21795 0.000225 -0.001288 -0.000163 -In 7.22905 7.22905 10.34184 -0.002714 -0.002714 0.003971 -In 1.46586 10.2446 7.31913 -7.6e-5 0.001134 0.002227 -In 1.46578 7.32081 10.24389 0.001482 -0.001519 -0.002864 -In 10.2446 1.46586 7.31913 0.001134 -7.6e-5 0.002227 -In 10.2457 7.31903 1.469 -0.004476 0.000732 -0.001143 -In 7.32081 1.46578 10.24389 -0.001519 0.001482 -0.002864 -In 7.31903 10.2457 1.469 0.000732 -0.004476 -0.001143 -In 10.24571 10.24571 4.38917 -0.002128 -0.002128 -0.004782 -In 10.24419 4.39063 10.24403 -0.000409 0.000632 -0.000575 -In 4.39063 10.24419 10.24403 0.000632 -0.000409 -0.000575 -In 7.31848 7.31848 4.38951 0.001423 0.001423 -0.00598 -In 7.32055 4.39123 7.3201 -0.0037 -0.00158 -0.001358 -In 4.39123 7.32055 7.3201 -0.00158 -0.0037 -0.001358 -In 1.48236 1.48236 10.25239 -0.000439 -0.000439 -0.001347 -In 1.48269 10.25549 1.482 0.0058 -0.00016 0.001053 -In 10.25549 1.48269 1.482 -0.00016 0.0058 0.001053 -In 1.48559 7.30953 4.37167 0.003023 0.002209 0.001326 -In 1.48198 4.37505 7.31099 0.004544 -0.001425 -0.001171 -In 7.30953 1.48559 4.37167 0.002209 0.003023 0.001326 -In 4.37505 1.48198 7.31099 -0.001425 0.004544 -0.001171 -In 7.30904 4.37339 1.48189 0.00318 0.000931 0.002281 -In 4.37339 7.30904 1.48189 0.000931 0.00318 0.002281 -In 10.25588 4.3717 4.37207 -0.001196 -0.00066 0.00134 -In 4.3717 10.25588 4.37207 -0.00066 -0.001196 0.00134 -In 4.37502 4.37502 10.25329 0.000251 0.000251 -0.004099 -In 1.46679 1.46679 4.39077 -0.000911 -0.000911 0.003928 -In 1.46578 4.39234 1.4634 -0.000515 -0.003569 -0.001076 -In 4.39234 1.46578 1.4634 -0.003569 -0.000515 -0.001076 -In 4.39078 4.39078 4.39252 0.00071 0.00071 -0.00146 -P 0.03258 0.03258 8.78158 0.007119 0.007119 -0.001592 -P 0.0363 8.77927 0.03767 0.002759 0.002354 0.00324 -P 8.77927 0.0363 0.03767 0.002354 0.002759 0.00324 -P 0.03849 8.78427 5.81676 0.0012 0.001681 0.003314 -P 0.03379 5.82339 8.78308 0.001954 -0.004741 -0.001108 -P 8.78427 0.03849 5.81676 0.001681 0.0012 0.003314 -P 8.78513 5.82076 0.03764 -0.000614 -0.002765 0.000198 -P 5.82339 0.03379 8.78308 -0.004741 0.001954 -0.001108 -P 5.82076 8.78513 0.03764 -0.002765 -0.000614 0.000198 -P 8.78043 5.81826 5.81703 -0.0016 0.00034 0.002505 -P 5.81826 8.78043 5.81703 0.00034 -0.0016 0.002505 -P 5.82383 5.82383 8.78171 -0.002366 -0.002366 -0.004207 -P 2.92823 8.78235 8.78156 0.000189 0.002864 0.000436 -P 8.78235 2.92823 8.78156 0.002864 0.000189 0.000436 -P 8.78206 8.78206 2.9294 0.000763 0.000763 -0.001875 -P 2.93048 0.00388 0.002 -0.005141 -0.001352 -0.001165 -P 0.00388 2.93048 0.002 -0.001352 -0.005141 -0.001165 -P 0.00512 0.00512 2.92994 -0.005744 -0.005744 -0.005848 -P 2.92658 0.00438 5.85355 0.001777 -0.002141 0.003634 -P 0.00438 2.92658 5.85355 -0.002141 0.001777 0.003634 -P 2.92676 5.85372 0.00109 0.001753 0.002848 0.002388 -P 0.00527 5.8523 2.92734 -0.002541 0.002105 -0.001144 -P 5.85372 2.92676 0.00109 0.002848 0.001753 0.002388 -P 5.8523 0.00527 2.92734 0.002105 -0.002541 -0.001144 -P 2.93018 5.85377 5.85397 -0.000314 8.2e-5 0.003758 -P 5.85377 2.93018 5.85397 8.2e-5 -0.000314 0.003758 -P 5.85188 5.85188 2.92934 0.003669 0.003669 -0.002191 -P 2.92921 2.92921 8.78208 -0.0037 -0.0037 -0.005072 -P 2.92887 8.78303 2.92627 -0.002109 -0.002771 -0.002529 -P 8.78303 2.92887 2.92627 -0.002771 -0.002109 -0.002529 -P 2.92888 2.92888 2.92641 0.002295 0.002295 0.002561 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032638 stress="-1.94565 -0.0092 0.01131 -0.0092 -1.94565 0.01131 0.01131 0.01131 -1.80822" pbc="T T T" -In 8.78279 8.78279 8.77595 -0.001418 -0.001418 0.003145 -In 10.33601 10.33601 10.34174 0.004748 0.004748 0.000106 -In 10.33965 7.22493 7.21863 0.000125 -0.000503 0.000351 -In 7.22493 10.33965 7.21863 -0.000503 0.000125 0.000351 -In 7.22852 7.22852 10.34091 -0.003339 -0.003339 0.00197 -In 1.46612 10.24471 7.31925 0.000996 0.000438 0.001677 -In 1.46572 7.3209 10.24402 0.001 -0.001516 -0.001449 -In 10.24471 1.46612 7.31925 0.000438 0.000996 0.001677 -In 10.24513 7.31944 1.46832 -0.001732 0.000155 -0.000857 -In 7.3209 1.46572 10.24402 -0.001516 0.001 -0.001449 -In 7.31944 10.24513 1.46832 0.000155 -0.001732 -0.000857 -In 10.24551 10.24551 4.38907 -0.000862 -0.000862 -0.001984 -In 10.24405 4.39071 10.24428 0.000775 0.00022 -0.000507 -In 4.39071 10.24405 10.24428 0.00022 0.000775 -0.000507 -In 7.31868 7.31868 4.38941 0.00055 0.00055 -0.002512 -In 7.32025 4.39082 7.31994 -0.000947 -0.000959 -0.000678 -In 4.39082 7.32025 7.31994 -0.000959 -0.000947 -0.000678 -In 1.48251 1.48251 10.25252 0.000573 0.000573 -0.000757 -In 1.48324 10.25555 1.48211 0.001835 -0.000331 0.001214 -In 10.25555 1.48324 1.48211 -0.000331 0.001835 0.001214 -In 1.48542 7.3098 4.37175 -0.000614 0.000626 0.001479 -In 1.48229 4.37493 7.31081 0.002554 -0.001783 -0.000514 -In 7.3098 1.48542 4.37175 0.000626 -0.000614 0.001479 -In 4.37493 1.48229 7.31081 -0.001783 0.002554 -0.000514 -In 7.30917 4.37327 1.48196 0.001406 0.002119 0.002055 -In 4.37327 7.30917 1.48196 0.002119 0.001406 0.002055 -In 10.2557 4.37198 4.37201 -0.000874 0.000396 0.000579 -In 4.37198 10.2557 4.37201 0.000396 -0.000874 0.000579 -In 4.37491 4.37491 10.25323 -0.001222 -0.001222 -0.002284 -In 1.46659 1.46659 4.39109 -0.002446 -0.002446 0.002086 -In 1.46585 4.39193 1.46363 -0.001893 -0.000342 -0.001012 -In 4.39193 1.46585 1.46363 -0.000342 -0.001893 -0.001012 -In 4.39089 4.39089 4.39249 0.002668 0.002668 -0.000182 -P 0.03363 0.03363 8.781 0.003431 0.003431 -0.000101 -P 0.0363 8.77996 0.0376 0.001969 -0.000156 0.00118 -P 8.77996 0.0363 0.0376 -0.000156 0.001969 0.00118 -P 0.03833 8.78444 5.81736 0.001193 0.000666 0.000818 -P 0.03426 5.8228 8.78331 0.001436 -0.003214 -0.000701 -P 8.78444 0.03833 5.81736 0.000666 0.001193 0.000818 -P 8.78463 5.82081 0.03738 0.000335 -0.002256 -7.6e-5 -P 5.8228 0.03426 8.78331 -0.003214 0.001436 -0.000701 -P 5.82081 8.78463 0.03738 -0.002256 0.000335 -7.6e-5 -P 8.78043 5.81842 5.81755 -0.00251 0.000205 0.00044 -P 5.81842 8.78043 5.81755 0.000205 -0.00251 0.00044 -P 5.8231 5.8231 8.78101 -0.000628 -0.000628 -0.001578 -P 2.92831 8.7824 8.78178 -4.8e-5 0.001756 -0.000545 -P 8.7824 2.92831 8.78178 0.001756 -4.8e-5 -0.000545 -P 8.78208 8.78208 2.92941 0.000326 0.000326 -0.00285 -P 2.93023 0.00389 0.00207 -0.001691 -0.000679 -0.001836 -P 0.00389 2.93023 0.00207 -0.000679 -0.001691 -0.001836 -P 0.00472 0.00472 2.92957 -0.00208 -0.00208 -0.002179 -P 2.9269 0.0042 5.85363 0.001028 -0.001627 0.001365 -P 0.0042 2.9269 5.85363 -0.001627 0.001028 0.001365 -P 2.92671 5.85378 0.00141 0.001542 0.0009 0.000525 -P 0.00489 5.85276 2.92684 -0.001361 0.00072 0.000173 -P 5.85378 2.92671 0.00141 0.0009 0.001542 0.000525 -P 5.85276 0.00489 2.92684 0.00072 -0.001361 0.000173 -P 2.9299 5.85381 5.85396 0.000743 -0.0004 0.000546 -P 5.85381 2.9299 5.85396 -0.0004 0.000743 0.000546 -P 5.85215 5.85215 2.92926 0.002126 0.002126 -0.00118 -P 2.929 2.929 8.78181 -0.00164 -0.00164 -0.001876 -P 2.92873 8.78279 2.92626 0.000164 -0.000483 -0.000354 -P 8.78279 2.92873 2.92626 -0.000483 0.000164 -0.000354 -P 2.92901 2.92901 2.92688 -0.000169 -0.000169 0.00243 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3503244 stress="-1.93635 0.00028 0.00294 0.00028 -1.93635 0.00294 0.00294 0.00294 -1.82516" pbc="T T T" -In 8.78257 8.78257 8.77568 0.000343 0.000343 0.006684 -In 10.33672 10.33672 10.34081 0.003524 0.003524 -0.001466 -In 10.33998 7.2246 7.21922 0.001285 -0.001062 0.000675 -In 7.2246 10.33998 7.21922 -0.001062 0.001285 0.000675 -In 7.22806 7.22806 10.3401 -0.003761 -0.003761 0.000384 -In 1.46635 10.2448 7.31936 0.001823 -0.000191 0.001176 -In 1.46567 7.32097 10.24414 0.00062 -0.001574 -0.000308 -In 10.2448 1.46635 7.31936 -0.000191 0.001823 0.001176 -In 10.24463 7.31979 1.46773 0.000757 -0.000416 -0.000484 -In 7.32097 1.46567 10.24414 -0.001574 0.00062 -0.000308 -In 7.31979 10.24463 1.46773 -0.000416 0.000757 -0.000484 -In 10.24534 10.24534 4.38898 0.00027 0.00027 0.000457 -In 10.24394 4.39078 10.24451 0.001847 -0.000146 -0.000553 -In 4.39078 10.24394 10.24451 -0.000146 0.001847 -0.000553 -In 7.31886 7.31886 4.38932 -0.000273 -0.000273 0.000481 -In 7.31999 4.39046 7.31981 0.001512 -0.000288 -5.1e-5 -In 4.39046 7.31999 7.31981 -0.000288 0.001512 -5.1e-5 -In 1.48265 1.48265 10.25264 0.001405 0.001405 -0.000283 -In 1.48372 10.25559 1.4822 -0.001705 -0.000471 0.001341 -In 10.25559 1.48372 1.4822 -0.000471 -0.001705 0.001341 -In 1.48528 7.31004 4.37183 -0.003699 -0.000824 0.001597 -In 1.48256 4.37483 7.31065 0.000738 -0.002068 9.3e-5 -In 7.31004 1.48528 4.37183 -0.000824 -0.003699 0.001597 -In 4.37483 1.48256 7.31065 -0.002068 0.000738 9.3e-5 -In 7.30929 4.37316 1.48202 -0.000173 0.003186 0.001833 -In 4.37316 7.30929 1.48202 0.003186 -0.000173 0.001833 -In 10.25554 4.37223 4.37196 -0.000539 0.00122 -4.0e-5 -In 4.37223 10.25554 4.37196 0.00122 -0.000539 -4.0e-5 -In 4.37482 4.37482 10.25319 -0.002466 -0.002466 -0.00066 -In 1.46642 1.46642 4.39138 -0.00371 -0.00371 0.000413 -In 1.46592 4.39157 1.46382 -0.003096 0.002548 -0.000992 -In 4.39157 1.46592 1.46382 0.002548 -0.003096 -0.000992 -In 4.39098 4.39098 4.39246 0.00435 0.00435 0.000918 -P 0.03454 0.03454 8.7805 0.000237 0.000237 0.001203 -P 0.0363 8.78055 0.03753 0.001269 -0.002307 -0.000613 -P 8.78055 0.0363 0.03753 -0.002307 0.001269 -0.000613 -P 0.03819 8.78459 5.81789 0.001196 -0.000223 -0.001339 -P 0.03466 5.82228 8.78351 0.000989 -0.001879 -0.000318 -P 8.78459 0.03819 5.81789 -0.000223 0.001196 -0.001339 -P 8.78419 5.82085 0.03716 0.001128 -0.001815 -0.000281 -P 5.82228 0.03466 8.78351 -0.001879 0.000989 -0.000318 -P 5.82085 8.78419 0.03716 -0.001815 0.001128 -0.000281 -P 8.78043 5.81855 5.81801 -0.003295 8.1e-5 -0.00135 -P 5.81855 8.78043 5.81801 8.1e-5 -0.003295 -0.00135 -P 5.82247 5.82247 8.78041 0.000846 0.000846 0.000702 -P 2.92838 8.78244 8.78198 -0.000267 0.000802 -0.001378 -P 8.78244 2.92838 8.78198 0.000802 -0.000267 -0.001378 -P 8.7821 8.7821 2.92943 -6.4e-5 -6.4e-5 -0.003695 -P 2.93 0.00389 0.00214 0.001291 -0.000107 -0.002404 -P 0.00389 2.93 0.00214 -0.000107 0.001291 -0.002404 -P 0.00437 0.00437 2.92925 0.001071 0.001071 0.000994 -P 2.92717 0.00405 5.8537 0.000364 -0.001175 -0.000593 -P 0.00405 2.92717 5.8537 -0.001175 0.000364 -0.000593 -P 2.92667 5.85383 0.00168 0.00135 -0.00078 -0.001119 -P 0.00455 5.85315 2.92641 -0.000354 -0.000494 0.001312 -P 5.85383 2.92667 0.00168 -0.00078 0.00135 -0.001119 -P 5.85315 0.00455 2.92641 -0.000494 -0.000354 0.001312 -P 2.92965 5.85385 5.85396 0.001678 -0.000809 -0.002213 -P 5.85385 2.92965 5.85396 -0.000809 0.001678 -0.002213 -P 5.8524 5.8524 2.9292 0.000822 0.000822 -0.000303 -P 2.92882 2.92882 8.78158 0.000146 0.000146 0.000844 -P 2.92861 8.78258 2.92625 0.002137 0.001492 0.001523 -P 8.78258 2.92861 2.92625 0.001492 0.002137 0.001523 -P 2.92912 2.92912 2.92729 -0.002293 -0.002293 0.002302 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.29306289 stress="-3.27561 3.42113 -0.08129 3.42113 -3.27561 -0.08129 -0.08129 -0.08129 -0.36634" pbc="T T T" -In 8.78113 8.78113 8.88792 0.006169 0.006169 -0.017577 -In 10.35769 10.35769 10.34293 -0.018432 -0.018432 0.05307 -In 10.22559 7.33624 7.06878 0.088232 -0.084707 0.102427 -In 7.33624 10.22559 7.06878 -0.084707 0.088232 0.102427 -In 7.2047 7.2047 10.34238 0.032751 0.032751 0.050943 -In 1.47123 10.27116 7.33741 0.018799 -0.033412 -0.010615 -In 1.42911 7.35294 10.24738 -0.001487 -0.03631 -0.039469 -In 10.27116 1.47123 7.33741 -0.033412 0.018799 -0.010615 -In 10.23713 7.32408 1.45811 0.002647 -0.000936 0.003895 -In 7.35294 1.42911 10.24738 -0.03631 -0.001487 -0.039469 -In 7.32408 10.23713 1.45811 -0.000936 0.002647 0.003895 -In 10.2616 10.2616 4.34669 0.031048 0.031048 -0.015429 -In 10.21758 4.41891 10.25669 0.025994 0.011374 -0.052959 -In 4.41891 10.21758 10.25669 0.011374 0.025994 -0.052959 -In 7.29993 7.29993 4.34559 -0.030265 -0.030265 -0.018368 -In 7.29644 4.38193 7.343 0.027339 -0.023693 -0.025335 -In 4.38193 7.29644 7.343 -0.023693 0.027339 -0.025335 -In 1.51782 1.51782 10.26463 -0.017397 -0.017397 -0.00388 -In 1.50521 10.26412 1.50302 0.011996 0.01734 -0.064226 -In 10.26412 1.50521 1.50302 0.01734 0.011996 -0.064226 -In 1.48423 7.31012 4.36733 0.0005 0.00329 0.017247 -In 1.41539 4.44164 7.34305 0.035838 -0.034894 0.039714 -In 7.31012 1.48423 4.36733 0.00329 0.0005 0.017247 -In 4.44164 1.41539 7.34305 -0.034894 0.035838 0.039714 -In 7.29063 4.35402 1.49474 0.023934 -0.021209 -0.030015 -In 4.35402 7.29063 1.49474 -0.021209 0.023934 -0.030015 -In 10.26005 4.37557 4.37483 -0.024743 -0.012121 -0.011349 -In 4.37557 10.26005 4.37483 -0.012121 -0.024743 -0.011349 -In 4.35223 4.35223 10.27946 -0.036436 -0.036436 -0.074008 -In 1.48291 1.48291 4.40144 0.010342 0.010342 0.037287 -In 1.46096 4.40305 1.46447 -0.019326 -0.017545 0.005651 -In 4.40305 1.46096 1.46447 -0.017545 -0.019326 0.005651 -In 4.37653 4.37653 4.41547 -0.019695 -0.019695 0.010801 -P 0.06446 0.06446 8.8085 -0.016462 -0.016462 -0.037963 -P 0.03939 8.81418 0.06896 0.020668 -0.054627 -0.015514 -P 8.81418 0.03939 0.06896 -0.054627 0.020668 -0.015514 -P 0.06052 8.83313 5.78594 -0.01071 -0.021569 0.030067 -P 11.60787 5.95226 8.76047 0.096494 -0.102942 -0.014736 -P 8.83313 0.06052 5.78594 -0.021569 -0.01071 0.030067 -P 8.7482 5.8157 0.06683 0.065168 -0.02202 -0.019833 -P 5.95226 11.60787 8.76047 -0.102942 0.096494 -0.014736 -P 5.8157 8.7482 0.06683 -0.02202 0.065168 -0.019833 -P 8.72804 5.79442 5.78724 0.022244 0.015324 0.028681 -P 5.79442 8.72804 5.78724 0.015324 0.022244 0.028681 -P 5.79369 5.79369 8.80673 0.022343 0.022343 -0.044697 -P 2.92662 8.78504 8.78416 0.003144 0.007894 0.02516 -P 8.78504 2.92662 8.78416 0.007894 0.003144 0.02516 -P 8.78081 8.78081 2.92959 0.001841 0.001841 -0.011185 -P 2.94911 -0.00151 -0.00206 0.024785 0.022997 -0.028659 -P -0.00151 2.94911 -0.00206 0.022997 0.024785 -0.028659 -P 0.03068 0.03068 2.92583 0.011276 0.011276 -0.001524 -P 2.94069 0.00641 5.85879 0.017465 0.018458 0.044394 -P 0.00641 2.94069 5.85879 0.018458 0.017465 0.044394 -P 2.90216 5.86493 11.69811 -0.026606 -0.016965 -0.02406 -P 11.70369 5.8615 2.92756 -0.000378 0.003736 -0.00804 -P 5.86493 2.90216 11.69811 -0.016965 -0.026606 -0.02406 -P 5.8615 11.70369 2.92756 0.003736 -0.000378 -0.00804 -P 2.91232 5.85553 5.86087 -0.01149 -0.012242 0.044043 -P 5.85553 2.91232 5.86087 -0.012242 -0.01149 0.044043 -P 5.82248 5.82248 2.92575 -0.00931 -0.00931 0.008973 -P 2.93511 2.93511 8.74426 0.012186 0.012186 0.042252 -P 2.93455 8.78033 2.93785 0.007085 0.013262 0.011092 -P 8.78033 2.93455 2.93785 0.013262 0.007085 0.011092 -P 2.93217 2.93217 2.91793 0.003963 0.003963 0.006183 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.30246502 stress="-3.19767 2.72547 0.18462 2.72547 -3.19767 0.18462 0.18462 0.18462 -0.49414" pbc="T T T" -In 8.78137 8.78137 8.8796 0.014348 0.014348 -0.01092 -In 10.35975 10.35975 10.35905 -0.025915 -0.025915 -0.06632 -In 10.23932 7.32528 7.0798 0.023683 -0.067165 0.120898 -In 7.32528 10.23932 7.0798 -0.067165 0.023683 0.120898 -In 7.20585 7.20585 10.35904 0.011427 0.011427 -0.085651 -In 1.47297 10.2663 7.33458 0.026223 -0.01782 0.015294 -In 1.42851 7.34766 10.243 0.007714 -0.020242 -0.046029 -In 10.2663 1.47297 7.33458 -0.01782 0.026223 0.015294 -In 10.2375 7.32415 1.45802 0.003024 -0.006674 0.010692 -In 7.34766 1.42851 10.243 -0.020242 0.007714 -0.046029 -In 7.32415 10.2375 1.45802 -0.006674 0.003024 0.010692 -In 10.26553 10.26553 4.34643 -0.005906 -0.005906 0.000608 -In 10.22408 4.41888 10.25305 -0.016131 0.024007 -0.082795 -In 4.41888 10.22408 10.25305 0.024007 -0.016131 -0.082795 -In 7.29635 7.29635 4.34421 0.00219 0.00219 0.011781 -In 7.30217 4.37789 7.33956 -0.004298 0.003394 -0.00612 -In 4.37789 7.30217 7.33956 0.003394 -0.004298 -0.00612 -In 1.51532 1.51532 10.26857 -0.00366 -0.00366 -0.080353 -In 1.50463 10.26873 1.49098 0.049382 -0.027917 0.0154 -In 10.26873 1.50463 1.49098 -0.027917 0.049382 0.0154 -In 1.47889 7.30972 4.37301 0.07779 -0.002814 -0.022797 -In 1.41821 4.43778 7.35114 0.07868 -0.046985 -0.013264 -In 7.30972 1.47889 4.37301 -0.002814 0.07779 -0.022797 -In 4.43778 1.41821 7.35114 -0.046985 0.07868 -0.013264 -In 7.29238 4.35158 1.48586 0.016128 -0.006099 0.039781 -In 4.35158 7.29238 1.48586 -0.006099 0.016128 0.039781 -In 10.25715 4.37608 4.3756 0.020914 -0.002734 0.004406 -In 4.37608 10.25715 4.3756 -0.002734 0.020914 0.004406 -In 4.34423 4.34423 10.27114 0.084036 0.084036 -0.013593 -In 1.48674 1.48674 4.40711 -0.021448 -0.021448 0.028809 -In 1.45931 4.40006 1.46552 -0.012166 0.012934 0.006459 -In 4.40006 1.45931 1.46552 0.012934 -0.012166 0.006459 -In 4.37174 4.37174 4.42021 0.025111 0.025111 -0.003191 -P 0.06388 0.06388 8.79988 -0.051334 -0.051334 0.041051 -P 0.04082 8.80764 0.06728 0.029272 -0.046556 -0.02031 -P 8.80764 0.04082 0.06728 -0.046556 0.029272 -0.02031 -P 0.0612 8.82862 5.79149 -0.046706 0.016002 -0.00824 -P 11.62094 5.93724 8.75626 0.066229 -0.049337 0.031305 -P 8.82862 0.0612 5.79149 0.016002 -0.046706 -0.00824 -P 8.75597 5.81438 0.06308 0.057583 -0.032624 0.003021 -P 5.93724 11.62094 8.75626 -0.049337 0.066229 0.031305 -P 5.81438 8.75597 0.06308 -0.032624 0.057583 0.003021 -P 8.72973 5.79445 5.79316 0.043621 0.049593 -0.017477 -P 5.79445 8.72973 5.79316 0.049593 0.043621 -0.017477 -P 5.79694 5.79694 8.79416 0.027535 0.027535 0.091765 -P 2.92865 8.78498 8.78631 -0.024119 0.015257 0.029578 -P 8.78498 2.92865 8.78631 0.015257 -0.024119 0.029578 -P 8.78092 8.78092 2.92382 0.003826 0.003826 0.062228 -P 2.95506 -0.00212 -0.00944 -0.024945 0.052607 0.017714 -P -0.00212 2.95506 -0.00944 0.052607 -0.024945 0.017714 -P 0.03196 0.03196 2.92223 0.040406 0.040406 0.006925 -P 2.94319 0.00968 5.8679 0.017143 -0.012377 -0.031753 -P 0.00968 2.94319 5.8679 -0.012377 0.017143 -0.031753 -P 2.89686 5.86553 11.69731 0.018797 -0.068397 -0.044885 -P 11.70449 5.86397 2.92471 -0.014329 -0.030874 0.029745 -P 5.86553 2.89686 11.69731 -0.068397 0.018797 -0.044885 -P 5.86397 11.70449 2.92471 -0.030874 -0.014329 0.029745 -P 2.91286 5.85202 5.86741 -0.050434 0.008184 -0.001261 -P 5.85202 2.91286 5.86741 0.008184 -0.050434 -0.001261 -P 5.821 5.821 2.9266 -0.032235 -0.032235 -0.048712 -P 2.93766 2.93766 8.74405 -0.076 -0.076 0.054889 -P 2.9362 8.78277 2.93852 -0.059043 -0.005692 -0.024718 -P 8.78277 2.9362 2.93852 -0.005692 -0.059043 -0.024718 -P 2.93279 2.93279 2.91787 -0.014064 -0.014064 0.001401 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31345355 stress="-3.08909 2.55573 0.10166 2.55573 -3.08909 0.10166 0.10166 0.10166 -0.60085" pbc="T T T" -In 8.78238 8.78238 8.87551 0.009518 0.009518 -0.022124 -In 10.35893 10.35893 10.36137 -0.025283 -0.025283 -0.044674 -In 10.24644 7.31651 7.09204 0.024412 -0.034597 0.098651 -In 7.31651 10.24644 7.09204 -0.034597 0.024412 0.098651 -In 7.20705 7.20705 10.36034 0.018613 0.018613 -0.050713 -In 1.47536 10.26318 7.3344 0.001504 0.002735 0.005225 -In 1.42875 7.34421 10.23827 0.023464 -0.02084 -0.009082 -In 10.26318 1.47536 7.3344 0.002735 0.001504 0.005225 -In 10.23785 7.32375 1.45866 0.006483 -0.000556 0.019289 -In 7.34421 1.42875 10.23827 -0.02084 0.023464 -0.009082 -In 7.32375 10.23785 1.45866 -0.000556 0.006483 0.019289 -In 10.26675 10.26675 4.34636 0.000882 0.000882 -0.003507 -In 10.2257 4.4204 10.24627 0.004159 -0.007418 -0.03149 -In 4.4204 10.2257 10.24627 -0.007418 0.004159 -0.03149 -In 7.29503 7.29503 4.3444 0.001903 0.001903 0.006927 -In 7.30424 4.37646 7.33776 -0.003873 0.019144 0.000798 -In 4.37646 7.30424 7.33776 0.019144 -0.003873 0.000798 -In 1.51407 1.51407 10.26502 -0.034005 -0.034005 -0.045324 -In 1.50755 10.26882 1.48706 0.019589 -0.012084 0.012889 -In 10.26882 1.50755 1.48706 -0.012084 0.019589 0.012889 -In 1.4817 7.30938 4.37387 0.032198 0.004276 -0.019529 -In 1.42441 4.43319 7.35359 0.060031 -0.05762 -0.030748 -In 7.30938 1.4817 4.37387 0.004276 0.032198 -0.019529 -In 4.43319 1.42441 7.35359 -0.05762 0.060031 -0.030748 -In 7.29412 4.35019 1.48479 0.002585 -0.015023 0.015743 -In 4.35019 7.29412 1.48479 -0.015023 0.002585 0.015743 -In 10.25731 4.37612 4.37619 0.010671 -0.007705 -0.000723 -In 4.37612 10.25731 4.37619 -0.007705 0.010671 -0.000723 -In 4.34635 4.34635 10.26687 0.070644 0.070644 -0.00421 -In 1.48693 1.48693 4.41127 -0.017499 -0.017499 0.014064 -In 1.45786 4.39967 1.46636 0.000575 0.014062 0.005537 -In 4.39967 1.45786 1.46636 0.014062 0.000575 0.005537 -In 4.37139 4.37139 4.42194 0.018318 0.018318 -0.005333 -P 0.06035 0.06035 8.79899 -0.039597 -0.039597 0.028791 -P 0.04328 8.802 0.06529 0.016181 -0.01494 -0.018277 -P 8.802 0.04328 0.06529 -0.01494 0.016181 -0.018277 -P 0.05848 8.8278 5.79322 -0.032308 -0.010983 -0.004423 -P 11.6305 5.92796 8.75655 0.05668 -0.035143 0.013972 -P 8.8278 0.05848 5.79322 -0.010983 -0.032308 -0.004423 -P 8.76283 5.81176 0.06175 0.009539 -0.012748 -0.001515 -P 5.92796 11.6305 8.75655 -0.035143 0.05668 0.013972 -P 5.81176 8.76283 0.06175 -0.012748 0.009539 -0.001515 -P 8.73321 5.79764 5.79445 0.028979 0.028626 -0.014635 -P 5.79764 8.73321 5.79445 0.028626 0.028979 -0.014635 -P 5.80003 5.80003 8.79492 0.02187 0.02187 0.054008 -P 2.92793 8.78593 8.78908 -0.012519 -0.005353 0.000778 -P 8.78593 2.92793 8.78908 -0.005353 -0.012519 0.000778 -P 8.78121 8.78121 2.92546 -0.000562 -0.000562 0.044622 -P 2.95589 0.00101 -0.01131 -0.020492 0.02166 0.000514 -P 0.00101 2.95589 -0.01131 0.02166 -0.020492 0.000514 -P 0.03508 0.03508 2.92121 0.017157 0.017157 -0.00517 -P 2.9453 0.01022 5.86958 0.004598 -0.016918 -0.028347 -P 0.01022 2.9453 5.86958 -0.016918 0.004598 -0.028347 -P 2.8959 5.86139 11.69411 0.030627 -0.035129 -0.022929 -P 11.7039 5.863 2.92546 -0.000822 -0.018713 0.034979 -P 5.86139 2.8959 11.69411 -0.035129 0.030627 -0.022929 -P 5.863 11.7039 2.92546 -0.018713 -0.000822 0.034979 -P 2.90985 5.85111 5.86999 -0.010645 0.008474 -0.013769 -P 5.85111 2.90985 5.86999 0.008474 -0.010645 -0.013769 -P 5.81834 5.81834 2.92382 -0.008679 -0.008679 -0.033085 -P 2.93383 2.93383 8.74749 -0.034647 -0.034647 0.042832 -P 2.93308 8.7834 2.9372 -0.026362 -0.005285 -0.009629 -P 8.7834 2.93308 2.9372 -0.005285 -0.026362 -0.009629 -P 2.93215 2.93215 2.91793 -0.011807 -0.011807 0.01634 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31675652 stress="-2.93803 2.31078 -0.01861 2.31078 -2.93803 -0.01861 -0.01861 -0.01861 -0.77266" pbc="T T T" -In 8.78384 8.78384 8.8696 0.002757 0.002757 -0.04024 -In 10.35774 10.35774 10.36472 -0.023252 -0.023252 -0.015192 -In 10.25671 7.30385 7.10972 0.024098 0.012069 0.069227 -In 7.30385 10.25671 7.10972 0.012069 0.024098 0.069227 -In 7.20878 7.20878 10.36222 0.027724 0.027724 -0.002688 -In 1.47881 10.25866 7.33415 -0.034282 0.032499 -0.009708 -In 1.42911 7.33922 10.23143 0.046356 -0.020548 0.044574 -In 10.25866 1.47881 7.33415 0.032499 -0.034282 -0.009708 -In 10.23834 7.32317 1.4596 0.011628 0.008217 0.031625 -In 7.33922 1.42911 10.23143 -0.020548 0.046356 0.044574 -In 7.32317 10.23834 1.4596 0.008217 0.011628 0.031625 -In 10.26852 10.26852 4.34626 0.010809 0.010809 -0.009509 -In 10.22803 4.4226 10.23647 0.031742 -0.052056 0.042632 -In 4.4226 10.22803 10.23647 -0.052056 0.031742 0.042632 -In 7.29312 7.29312 4.34467 0.001563 0.001563 0.000117 -In 7.30722 4.3744 7.33517 -0.00304 0.04184 0.010683 -In 4.3744 7.30722 7.33517 0.04184 -0.00304 0.010683 -In 1.51226 1.51226 10.2599 -0.079248 -0.079248 0.005942 -In 1.51177 10.26895 1.48139 -0.022692 0.010751 0.008763 -In 10.26895 1.51177 1.48139 0.010751 -0.022692 0.008763 -In 1.48575 7.30888 4.3751 -0.033254 0.014234 -0.014894 -In 1.43335 4.42657 7.35712 0.032915 -0.073422 -0.057646 -In 7.30888 1.48575 4.3751 0.014234 -0.033254 -0.014894 -In 4.42657 1.43335 7.35712 -0.073422 0.032915 -0.057646 -In 7.29664 4.34819 1.48324 -0.01694 -0.027682 -0.018669 -In 4.34819 7.29664 1.48324 -0.027682 -0.01694 -0.018669 -In 10.25754 4.37617 4.37705 -0.003965 -0.014669 -0.007738 -In 4.37617 10.25754 4.37705 -0.014669 -0.003965 -0.007738 -In 4.34942 4.34942 10.26071 0.051306 0.051306 0.008896 -In 1.4872 1.4872 4.41727 -0.011928 -0.011928 -0.006893 -In 1.45577 4.3991 1.46757 0.019001 0.015705 0.004177 -In 4.3991 1.45577 1.46757 0.015705 0.019001 0.004177 -In 4.37089 4.37089 4.42443 0.008514 0.008514 -0.008363 -P 0.05526 0.05526 8.79772 -0.022357 -0.022357 0.011676 -P 0.04683 8.79384 0.06242 -0.003186 0.030165 -0.015385 -P 8.79384 0.04683 0.06242 0.030165 -0.003186 -0.015385 -P 0.05456 8.82662 5.79573 -0.011478 -0.049469 0.001637 -P 11.64432 5.91454 8.75697 0.043004 -0.014458 -0.010569 -P 8.82662 0.05456 5.79573 -0.049469 -0.011478 0.001637 -P 8.77273 5.80796 0.05982 -0.05877 0.015982 -0.00774 -P 5.91454 11.64432 8.75697 -0.014458 0.043004 -0.010569 -P 5.80796 8.77273 0.05982 0.015982 -0.05877 -0.00774 -P 8.73823 5.80225 5.79632 0.008223 -0.000775 -0.010255 -P 5.80225 8.73823 5.79632 -0.000775 0.008223 -0.010255 -P 5.80449 5.80449 8.79602 0.013316 0.013316 0.000165 -P 2.92688 8.78731 8.79308 0.003941 -0.035167 -0.040526 -P 8.78731 2.92688 8.79308 -0.035167 0.003941 -0.040526 -P 8.78163 8.78163 2.92782 -0.006892 -0.006892 0.019233 -P 2.95709 0.00552 -0.01401 -0.014597 -0.022729 -0.023941 -P 0.00552 2.95709 -0.01401 -0.022729 -0.014597 -0.023941 -P 0.03958 0.03958 2.91973 -0.016107 -0.016107 -0.022247 -P 2.94836 0.011 5.872 -0.013457 -0.023451 -0.023524 -P 0.011 2.94836 5.872 -0.023451 -0.013457 -0.023524 -P 2.89451 5.85541 11.68949 0.047209 0.012525 0.008482 -P 11.70304 5.86159 2.92653 0.018613 -0.001238 0.042231 -P 5.85541 2.89451 11.68949 0.012525 0.047209 0.008482 -P 5.86159 11.70304 2.92653 -0.001238 0.018613 0.042231 -P 2.90551 5.84979 5.87372 0.046833 0.009309 -0.032055 -P 5.84979 2.90551 5.87372 0.009309 0.046833 -0.032055 -P 5.81449 5.81449 2.91981 0.02488 0.02488 -0.01086 -P 2.9283 2.9283 8.75244 0.026367 0.026367 0.025636 -P 2.92858 8.78431 2.93531 0.020496 -0.004944 0.011917 -P 8.78431 2.92858 2.93531 -0.004944 0.020496 0.011917 -P 2.93122 2.93122 2.91802 -0.00854 -0.00854 0.037724 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3243676 stress="-2.83509 1.93178 -0.0456 1.93178 -2.83509 -0.0456 -0.0456 -0.0456 -0.84771" pbc="T T T" -In 8.78476 8.78476 8.86351 -0.003971 -0.003971 -0.030922 -In 10.35526 10.35526 10.36503 -0.023516 -0.023516 0.002261 -In 10.26351 7.29892 7.12371 0.010561 -0.006663 0.026039 -In 7.29892 10.26351 7.12371 -0.006663 0.010561 0.026039 -In 7.21189 7.21189 10.36287 0.021854 0.021854 0.001997 -In 1.4776 10.25924 7.33323 -0.033582 0.000499 -0.01641 -In 1.43311 7.3352 10.23192 0.034926 -0.006589 0.034893 -In 10.25924 1.4776 7.33323 0.000499 -0.033582 -0.01641 -In 10.23954 7.32358 1.46265 0.002833 -0.000601 0.014592 -In 7.3352 1.43311 10.23192 -0.006589 0.034926 0.034893 -In 7.32358 10.23954 1.46265 -0.000601 0.002833 0.014592 -In 10.27024 10.27024 4.34543 -0.001638 -0.001638 0.010851 -In 10.23175 4.41933 10.2354 -0.000286 -0.026293 0.027665 -In 4.41933 10.23175 10.2354 -0.026293 -0.000286 0.027665 -In 7.29236 7.29236 4.34481 0.001352 0.001352 0.008594 -In 7.30836 4.37689 7.33484 -0.001846 0.038215 -0.007835 -In 4.37689 7.30836 7.33484 0.038215 -0.001846 -0.007835 -In 1.50487 1.50487 10.258 -0.0405 -0.0405 0.006562 -In 1.51188 10.2699 1.47946 -0.016675 0.000347 0.007417 -In 10.2699 1.51188 1.47946 0.000347 -0.016675 0.007417 -In 1.4849 7.30983 4.37445 -0.018134 0.009062 0.009404 -In 1.44025 4.41741 7.35402 0.022597 -0.031991 -0.057471 -In 7.30983 1.4849 4.37445 0.009062 -0.018134 0.009404 -In 4.41741 1.44025 7.35402 -0.031991 0.022597 -0.057471 -In 7.29642 4.34497 1.48098 -0.010758 0.001038 -0.006287 -In 4.34497 7.29642 1.48098 0.001038 -0.010758 -0.006287 -In 10.25732 4.37498 4.37681 -0.016709 -0.002511 -0.000932 -In 4.37498 10.25732 4.37681 -0.002511 -0.016709 -0.000932 -In 4.35509 4.35509 10.25857 0.023156 0.023156 0.002042 -In 1.48634 1.48634 4.41951 -0.017023 -0.017023 -0.017321 -In 1.45636 4.40014 1.46848 0.018481 -0.002182 -0.003671 -In 4.40014 1.45636 1.46848 -0.002182 0.018481 -0.003671 -In 4.37136 4.37136 4.42491 0.017694 0.017694 -0.024313 -P 0.05103 0.05103 8.79809 -0.02382 -0.02382 -0.01507 -P 0.04822 8.79252 0.05981 -0.009904 0.019482 -0.003548 -P 8.79252 0.04822 0.05981 0.019482 -0.009904 -0.003548 -P 0.05177 8.82198 5.79704 -0.005386 -0.017372 0.007602 -P 11.65434 5.90708 8.75629 0.043848 -0.03591 0.001418 -P 8.82198 0.05177 5.79704 -0.017372 -0.005386 0.007602 -P 8.77251 5.80751 0.05828 -0.024944 0.014314 -0.001326 -P 5.90708 11.65434 8.75629 -0.03591 0.043848 0.001418 -P 5.80751 8.77251 0.05828 0.014314 -0.024944 -0.001326 -P 8.74126 5.80433 5.79635 0.014566 0.006773 0.011754 -P 5.80433 8.74126 5.79635 0.006773 0.014566 0.011754 -P 5.80768 5.80768 8.79654 0.024578 0.024578 -0.017728 -P 2.92672 8.78505 8.79161 0.003882 -0.010912 -0.033787 -P 8.78505 2.92672 8.79161 -0.010912 0.003882 -0.033787 -P 8.78126 8.78126 2.93051 0.00175 0.00175 0.002623 -P 2.95645 0.00575 -0.01725 -0.016007 -0.005631 0.015541 -P 0.00575 2.95645 -0.01725 -0.005631 -0.016007 0.015541 -P 0.04035 0.04035 2.9172 -0.01733 -0.01733 -0.00882 -P 2.94868 0.00943 5.87119 -0.035373 -0.015352 -0.019776 -P 0.00943 2.94868 5.87119 -0.015352 -0.035373 -0.019776 -P 2.89777 5.85365 11.68803 0.026366 0.006977 0.025492 -P 11.70418 5.86083 2.93052 0.011616 -0.003334 0.006265 -P 5.85365 2.89777 11.68803 0.006977 0.026366 0.025492 -P 5.86083 11.70418 2.93052 -0.003334 0.011616 0.006265 -P 2.90734 5.84995 5.87282 0.038783 0.014202 -0.025358 -P 5.84995 2.90734 5.87282 0.014202 0.038783 -0.025358 -P 5.81474 5.81474 2.91704 0.020631 0.020631 -0.006861 -P 2.92789 2.92789 8.75688 0.020472 0.020472 0.052442 -P 2.92817 8.78432 2.93541 0.013504 0.001474 -0.002614 -P 8.78432 2.92817 2.93541 0.001474 0.013504 -0.002614 -P 2.93008 2.93008 2.92118 -0.003089 -0.003089 0.015526 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32649438 stress="-2.68871 1.41452 -0.07929 1.41452 -2.68871 -0.07929 -0.07929 -0.07929 -0.95866" pbc="T T T" -In 8.78601 8.78601 8.85518 -0.012973 -0.012973 -0.018857 -In 10.35187 10.35187 10.36546 -0.023562 -0.023562 0.025548 -In 10.27281 7.29218 7.14285 -0.007648 -0.030093 -0.035184 -In 7.29218 10.27281 7.14285 -0.030093 -0.007648 -0.035184 -In 7.21613 7.21613 10.36377 0.013276 0.013276 0.007815 -In 1.47593 10.26002 7.33197 -0.032829 -0.043066 -0.025255 -In 1.43858 7.32968 10.23258 0.018856 0.01286 0.021373 -In 10.26002 1.47593 7.33197 -0.043066 -0.032829 -0.025255 -In 10.24117 7.32414 1.46683 -0.008921 -0.012428 -0.008283 -In 7.32968 1.43858 10.23258 0.01286 0.018856 0.021373 -In 7.32414 10.24117 1.46683 -0.012428 -0.008921 -0.008283 -In 10.27259 10.27259 4.34429 -0.018741 -0.018741 0.038729 -In 10.23683 4.41485 10.23395 -0.044441 0.009355 0.006314 -In 4.41485 10.23683 10.23395 0.009355 -0.044441 0.006314 -In 7.29131 7.29131 4.345 0.00084 0.00084 0.020183 -In 7.30992 4.3803 7.33439 -0.000345 0.033359 -0.032839 -In 4.3803 7.30992 7.33439 0.033359 -0.000345 -0.032839 -In 1.49475 1.49475 10.25539 0.01248 0.01248 0.00816 -In 1.51201 10.27119 1.47683 -0.008477 -0.013745 0.005599 -In 10.27119 1.51201 1.47683 -0.013745 -0.008477 0.005599 -In 1.48374 7.31112 4.37356 0.002516 0.002338 0.042873 -In 1.4497 4.40487 7.34976 0.008656 0.025092 -0.058382 -In 7.31112 1.48374 4.37356 0.002338 0.002516 0.042873 -In 4.40487 1.4497 7.34976 0.025092 0.008656 -0.058382 -In 7.29612 4.34055 1.47787 -0.002122 0.040375 0.01106 -In 4.34055 7.29612 1.47787 0.040375 -0.002122 0.01106 -In 10.25702 4.37335 4.37648 -0.034293 0.014217 0.008464 -In 4.37335 10.25702 4.37648 0.014217 -0.034293 0.008464 -In 4.36286 4.36286 10.25563 -0.015421 -0.015421 -0.007615 -In 1.48517 1.48517 4.42257 -0.024128 -0.024128 -0.031424 -In 1.45716 4.40155 1.46973 0.017999 -0.026289 -0.01394 -In 4.40155 1.45716 1.46973 -0.026289 0.017999 -0.01394 -In 4.372 4.372 4.42556 0.030149 0.030149 -0.046235 -P 0.04523 0.04523 8.79859 -0.026149 -0.026149 -0.052247 -P 0.05014 8.7907 0.05624 -0.019315 0.004857 0.012725 -P 8.7907 0.05014 0.05624 0.004857 -0.019315 0.012725 -P 0.04796 8.81563 5.79883 0.002474 0.026144 0.016008 -P 11.66805 5.89686 8.75536 0.045153 -0.065497 0.017995 -P 8.81563 0.04796 5.79883 0.026144 0.002474 0.016008 -P 8.77221 5.80689 0.05617 0.02091 0.012142 0.007536 -P 5.89686 11.66805 8.75536 -0.065497 0.045153 0.017995 -P 5.80689 8.77221 0.05617 0.012142 0.02091 0.007536 -P 8.74541 5.8072 5.79638 0.022845 0.016523 0.041938 -P 5.8072 8.74541 5.79638 0.016523 0.022845 0.041938 -P 5.81204 5.81204 8.79726 0.040201 0.040201 -0.04242 -P 2.9265 8.78195 8.78959 0.003734 0.022224 -0.024315 -P 8.78195 2.9265 8.78959 0.022224 0.003734 -0.024315 -P 8.78075 8.78075 2.9342 0.013665 0.013665 -0.019923 -P 2.95556 0.00607 -0.02169 -0.018919 0.018187 0.069898 -P 0.00607 2.95556 -0.02169 0.018187 -0.018919 0.069898 -P 0.04141 0.04141 2.91373 -0.019001 -0.019001 0.009675 -P 2.94912 0.00728 5.87009 -0.065191 -0.004111 -0.014102 -P 0.00728 2.94912 5.87009 -0.004111 -0.065191 -0.014102 -P 2.90222 5.85124 11.68602 -0.002238 -0.001063 0.049059 -P 11.70573 5.85979 2.93599 0.001976 -0.00644 -0.042915 -P 5.85124 2.90222 11.68602 -0.001063 -0.002238 0.049059 -P 5.85979 11.70573 2.93599 -0.00644 0.001976 -0.042915 -P 2.90986 5.85016 5.87158 0.027566 0.020591 -0.015813 -P 5.85016 2.90986 5.87158 0.020591 0.027566 -0.015813 -P 5.81509 5.81509 2.91325 0.014871 0.014871 -0.001268 -P 2.92733 2.92733 8.76296 0.012429 0.012429 0.089903 -P 2.92761 8.78434 2.93554 0.004014 0.010104 -0.022486 -P 8.78434 2.92761 2.93554 0.010104 0.004014 -0.022486 -P 2.92851 2.92851 2.92551 0.004465 0.004465 -0.014682 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.21541424 stress="-1.68436 3.59669 3.59669 3.59669 -1.68436 3.59669 3.59669 3.59669 -1.68436" pbc="T T T" -In 8.82764 8.82764 8.82764 -0.29057 -0.29057 -0.29057 -In 10.31332 10.31332 10.31332 0.484915 0.484915 0.484915 -In 10.25436 7.21487 7.21487 0.188924 -0.128422 -0.128422 -In 7.21487 10.25436 7.21487 -0.128422 0.188924 -0.128422 -In 7.21487 7.21487 10.25436 -0.128422 -0.128422 0.188924 -In 1.45401 10.25692 7.34235 -0.00197 -0.027541 -0.036759 -In 1.45401 7.34235 10.25692 -0.00197 -0.036759 -0.027541 -In 10.25692 1.45401 7.34235 -0.027541 -0.00197 -0.036759 -In 10.25692 7.34235 1.45401 -0.027541 -0.036759 -0.00197 -In 7.34235 1.45401 10.25692 -0.036759 -0.00197 -0.027541 -In 7.34235 10.25692 1.45401 -0.036759 -0.027541 -0.00197 -In 10.24234 10.24234 4.39197 0.060373 0.060373 0.028749 -In 10.24234 4.39197 10.24234 0.060373 0.028749 0.060373 -In 4.39197 10.24234 10.24234 0.028749 0.060373 0.060373 -In 7.30539 7.30539 4.36562 0.127199 0.127199 0.100201 -In 7.30539 4.36562 7.30539 0.127199 0.100201 0.127199 -In 4.36562 7.30539 7.30539 0.100201 0.127199 0.127199 -In 1.51275 1.51275 10.2611 -0.011773 -0.011773 0.049144 -In 1.51275 10.2611 1.51275 -0.011773 0.049144 -0.011773 -In 10.2611 1.51275 1.51275 0.049144 -0.011773 -0.011773 -In 1.4772 7.31857 4.38023 -0.090725 -0.045452 0.082961 -In 1.4772 4.38023 7.31857 -0.090725 0.082961 -0.045452 -In 7.31857 1.4772 4.38023 -0.045452 -0.090725 0.082961 -In 4.38023 1.4772 7.31857 0.082961 -0.090725 -0.045452 -In 7.31857 4.38023 1.4772 -0.045452 0.082961 -0.090725 -In 4.38023 7.31857 1.4772 0.082961 -0.045452 -0.090725 -In 10.24999 4.34819 4.34819 0.306421 0.311183 0.311183 -In 4.34819 10.24999 4.34819 0.311183 0.306421 0.311183 -In 4.34819 4.34819 10.24999 0.311183 0.311183 0.306421 -In 1.46297 1.46297 4.39715 0.104073 0.104073 0.090449 -In 1.46297 4.39715 1.46297 0.104073 0.090449 0.104073 -In 4.39715 1.46297 1.46297 0.090449 0.104073 0.104073 -In 4.38397 4.38397 4.38397 0.109271 0.109271 0.109271 -P 0.06188 0.06188 8.81817 -0.066153 -0.066153 -0.015022 -P 0.06188 8.81817 0.06188 -0.066153 -0.015022 -0.066153 -P 8.81817 0.06188 0.06188 -0.015022 -0.066153 -0.066153 -P 0.01213 8.7828 5.84901 0.021914 -0.0221 -0.009759 -P 0.01213 5.84901 8.7828 0.021914 -0.009759 -0.0221 -P 8.7828 0.01213 5.84901 -0.0221 0.021914 -0.009759 -P 8.7828 5.84901 0.01213 -0.0221 -0.009759 0.021914 -P 5.84901 0.01213 8.7828 -0.009759 0.021914 -0.0221 -P 5.84901 8.7828 0.01213 -0.009759 -0.0221 0.021914 -P 8.75681 5.78748 5.78748 0.009776 0.057631 0.057631 -P 5.78748 8.75681 5.78748 0.057631 0.009776 0.057631 -P 5.78748 5.78748 8.75681 0.057631 0.057631 0.009776 -P 2.92842 8.78684 8.78684 -0.01178 -0.050683 -0.050683 -P 8.78684 2.92842 8.78684 -0.050683 -0.01178 -0.050683 -P 8.78684 8.78684 2.92842 -0.050683 -0.050683 -0.01178 -P 2.94627 0.01731 0.01731 -0.063687 -0.111658 -0.111658 -P 0.01731 2.94627 0.01731 -0.111658 -0.063687 -0.111658 -P 0.01731 0.01731 2.94627 -0.111658 -0.111658 -0.063687 -P 2.92373 11.70516 5.85998 0.027124 0.020999 0.008287 -P 11.70516 2.92373 5.85998 0.020999 0.027124 0.008287 -P 2.92373 5.85998 11.70516 0.027124 0.008287 0.020999 -P 11.70516 5.85998 2.92373 0.020999 0.008287 0.027124 -P 5.85998 2.92373 11.70516 0.008287 0.027124 0.020999 -P 5.85998 11.70516 2.92373 0.008287 0.020999 0.027124 -P 2.92797 5.85619 5.85619 -0.144137 -0.142975 -0.142975 -P 5.85619 2.92797 5.85619 -0.142975 -0.144137 -0.142975 -P 5.85619 5.85619 2.92797 -0.142975 -0.142975 -0.144137 -P 2.95945 2.95945 8.78034 -0.347083 -0.347083 -0.185841 -P 2.95945 8.78034 2.95945 -0.347083 -0.185841 -0.347083 -P 8.78034 2.95945 2.95945 -0.185841 -0.347083 -0.347083 -P 2.93575 2.93575 2.93575 -0.114196 -0.114196 -0.114196 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34660191 stress="-1.90403 0.17718 0.17718 0.17718 -1.90403 0.17718 0.17718 0.17718 -1.90403" pbc="T T T" -In 8.79813 8.79813 8.79813 -0.006814 -0.006814 -0.006814 -In 10.35223 10.35223 10.35223 -0.012039 -0.012039 -0.012039 -In 10.32339 7.22214 7.22214 0.010646 -0.00557 -0.00557 -In 7.22214 10.32339 7.22214 -0.00557 0.010646 -0.00557 -In 7.22214 7.22214 10.32339 -0.00557 -0.00557 0.010646 -In 1.46449 10.24376 7.32447 -0.006439 -0.002699 0.004188 -In 1.46449 7.32447 10.24376 -0.006439 0.004188 -0.002699 -In 10.24376 1.46449 7.32447 -0.002699 -0.006439 0.004188 -In 10.24376 7.32447 1.46449 -0.002699 0.004188 -0.006439 -In 7.32447 1.46449 10.24376 0.004188 -0.006439 -0.002699 -In 7.32447 10.24376 1.46449 0.004188 -0.002699 -0.006439 -In 10.24704 10.24704 4.39141 -0.002184 -0.002184 0.001121 -In 10.24704 4.39141 10.24704 -0.002184 0.001121 -0.002184 -In 4.39141 10.24704 10.24704 0.001121 -0.002184 -0.002184 -In 7.31331 7.31331 4.37701 0.005325 0.005325 0.012767 -In 7.31331 4.37701 7.31331 0.005325 0.012767 0.005325 -In 4.37701 7.31331 7.31331 0.012767 0.005325 0.005325 -In 1.4882 1.4882 10.26629 0.000149 0.000149 -0.013047 -In 1.4882 10.26629 1.4882 0.000149 -0.013047 0.000149 -In 10.26629 1.4882 1.4882 -0.013047 0.000149 0.000149 -In 1.47709 7.3171 4.37131 0.011018 -0.00398 0.010936 -In 1.47709 4.37131 7.3171 0.011018 0.010936 -0.00398 -In 7.3171 1.47709 4.37131 -0.00398 0.011018 0.010936 -In 4.37131 1.47709 7.3171 0.010936 0.011018 -0.00398 -In 7.3171 4.37131 1.47709 -0.00398 0.010936 0.011018 -In 4.37131 7.3171 1.47709 0.010936 -0.00398 0.011018 -In 10.25384 4.37435 4.37435 0.000114 0.004784 0.004784 -In 4.37435 10.25384 4.37435 0.004784 0.000114 0.004784 -In 4.37435 4.37435 10.25384 0.004784 0.004784 0.000114 -In 1.47042 1.47042 4.40681 -0.001507 -0.001507 -0.034888 -In 1.47042 4.40681 1.47042 -0.001507 -0.034888 -0.001507 -In 4.40681 1.47042 1.47042 -0.034888 -0.001507 -0.001507 -In 4.39194 4.39194 4.39194 -0.006251 -0.006251 -0.006251 -P 0.0447 0.0447 8.78628 -0.002707 -0.002707 0.000496 -P 0.0447 8.78628 0.0447 -0.002707 0.000496 -0.002707 -P 8.78628 0.0447 0.0447 0.000496 -0.002707 -0.002707 -P 0.03151 8.78385 5.82601 -0.004685 0.002231 0.003329 -P 0.03151 5.82601 8.78385 -0.004685 0.003329 0.002231 -P 8.78385 0.03151 5.82601 0.002231 -0.004685 0.003329 -P 8.78385 5.82601 0.03151 0.002231 0.003329 -0.004685 -P 5.82601 0.03151 8.78385 0.003329 -0.004685 0.002231 -P 5.82601 8.78385 0.03151 0.003329 0.002231 -0.004685 -P 8.76971 5.81489 5.81489 0.004435 0.009212 0.009212 -P 5.81489 8.76971 5.81489 0.009212 0.004435 0.009212 -P 5.81489 5.81489 8.76971 0.009212 0.009212 0.004435 -P 2.92969 8.78402 8.78402 0.003146 -0.006361 -0.006361 -P 8.78402 2.92969 8.78402 -0.006361 0.003146 -0.006361 -P 8.78402 8.78402 2.92969 -0.006361 -0.006361 0.003146 -P 2.93892 0.00987 0.00987 0.00312 -0.004436 -0.004436 -P 0.00987 2.93892 0.00987 -0.004436 0.00312 -0.004436 -P 0.00987 0.00987 2.93892 -0.004436 -0.004436 0.00312 -P 2.92921 -0.00228 5.85943 -0.011705 0.011614 -0.009699 -P -0.00228 2.92921 5.85943 0.011614 -0.011705 -0.009699 -P 2.92921 5.85943 -0.00228 -0.011705 -0.009699 0.011614 -P -0.00228 5.85943 2.92921 0.011614 -0.009699 -0.011705 -P 5.85943 2.92921 -0.00228 -0.009699 -0.011705 0.011614 -P 5.85943 -0.00228 2.92921 -0.009699 0.011614 -0.011705 -P 2.91569 5.84828 5.84828 0.030562 0.005959 0.005959 -P 5.84828 2.91569 5.84828 0.005959 0.030562 0.005959 -P 5.84828 5.84828 2.91569 0.005959 0.005959 0.030562 -P 2.92825 2.92825 8.78689 0.003605 0.003605 -0.020401 -P 2.92825 8.78689 2.92825 0.003605 -0.020401 0.003605 -P 8.78689 2.92825 2.92825 -0.020401 0.003605 0.003605 -P 2.92828 2.92828 2.92828 0.006275 0.006275 0.006275 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34678897 stress="-1.90125 0.18653 0.18653 0.18653 -1.90125 0.18653 0.18653 0.18653 -1.90125" pbc="T T T" -In 8.79734 8.79734 8.79734 -0.00911 -0.00911 -0.00911 -In 10.35148 10.35148 10.35148 -0.009872 -0.009872 -0.009872 -In 10.32532 7.22328 7.22328 0.014464 -0.00392 -0.00392 -In 7.22328 10.32532 7.22328 -0.00392 0.014464 -0.00392 -In 7.22328 7.22328 10.32532 -0.00392 -0.00392 0.014464 -In 1.465 10.24351 7.32336 -0.006416 -0.002035 0.010334 -In 1.465 7.32336 10.24351 -0.006416 0.010334 -0.002035 -In 10.24351 1.465 7.32336 -0.002035 -0.006416 0.010334 -In 10.24351 7.32336 1.465 -0.002035 0.010334 -0.006416 -In 7.32336 1.465 10.24351 0.010334 -0.006416 -0.002035 -In 7.32336 10.24351 1.465 0.010334 -0.002035 -0.006416 -In 10.247 10.247 4.39128 -1.7e-5 -1.7e-5 -0.002581 -In 10.247 4.39128 10.247 -1.7e-5 -0.002581 -1.7e-5 -In 4.39128 10.247 10.247 -0.002581 -1.7e-5 -1.7e-5 -In 7.31296 7.31296 4.37838 0.011414 0.011414 0.010615 -In 7.31296 4.37838 7.31296 0.011414 0.010615 0.011414 -In 4.37838 7.31296 7.31296 0.010615 0.011414 0.011414 -In 1.48714 1.48714 10.26623 -0.001484 -0.001484 -0.016604 -In 1.48714 10.26623 1.48714 -0.001484 -0.016604 -0.001484 -In 10.26623 1.48714 1.48714 -0.016604 -0.001484 -0.001484 -In 1.4779 7.31611 4.37102 0.010673 0.003343 0.005949 -In 1.4779 4.37102 7.31611 0.010673 0.005949 0.003343 -In 7.31611 1.4779 4.37102 0.003343 0.010673 0.005949 -In 4.37102 1.4779 7.31611 0.005949 0.010673 0.003343 -In 7.31611 4.37102 1.4779 0.003343 0.005949 0.010673 -In 4.37102 7.31611 1.4779 0.005949 0.003343 0.010673 -In 10.25297 4.37503 4.37503 0.002286 0.004636 0.004636 -In 4.37503 10.25297 4.37503 0.004636 0.002286 0.004636 -In 4.37503 4.37503 10.25297 0.004636 0.004636 0.002286 -In 1.47009 1.47009 4.40615 0.00191 0.00191 -0.03585 -In 1.47009 4.40615 1.47009 0.00191 -0.03585 0.00191 -In 4.40615 1.47009 1.47009 -0.03585 0.00191 0.00191 -In 4.39194 4.39194 4.39194 -0.004624 -0.004624 -0.004624 -P 0.04345 0.04345 8.7856 0.001954 0.001954 -0.003546 -P 0.04345 8.7856 0.04345 0.001954 -0.003546 0.001954 -P 8.7856 0.04345 0.04345 -0.003546 0.001954 0.001954 -P 0.03255 8.78378 5.82511 -0.007331 0.001136 0.001915 -P 0.03255 5.82511 8.78378 -0.007331 0.001915 0.001136 -P 8.78378 0.03255 5.82511 0.001136 -0.007331 0.001915 -P 8.78378 5.82511 0.03255 0.001136 0.001915 -0.007331 -P 5.82511 0.03255 8.78378 0.001915 -0.007331 0.001136 -P 5.82511 8.78378 0.03255 0.001915 0.001136 -0.007331 -P 8.7707 5.8168 5.8168 0.003332 0.001947 0.001947 -P 5.8168 8.7707 5.8168 0.001947 0.003332 0.001947 -P 5.8168 5.8168 8.7707 0.001947 0.001947 0.003332 -P 2.92995 8.78363 8.78363 0.003162 -0.006493 -0.006493 -P 8.78363 2.92995 8.78363 -0.006493 0.003162 -0.006493 -P 8.78363 8.78363 2.92995 -0.006493 -0.006493 0.003162 -P 2.93789 0.01035 0.01035 0.009175 -0.012831 -0.012831 -P 0.01035 2.93789 0.01035 -0.012831 0.009175 -0.012831 -P 0.01035 0.01035 2.93789 -0.012831 -0.012831 0.009175 -P 2.9291 -0.00195 5.85884 -0.008253 0.010635 -0.00973 -P -0.00195 2.9291 5.85884 0.010635 -0.008253 -0.00973 -P 2.9291 5.85884 -0.00195 -0.008253 -0.00973 0.010635 -P -0.00195 5.85884 2.9291 0.010635 -0.00973 -0.008253 -P 5.85884 2.9291 -0.00195 -0.00973 -0.008253 0.010635 -P 5.85884 -0.00195 2.9291 -0.00973 0.010635 -0.008253 -P 2.91628 5.84867 5.84867 0.034549 0.003068 0.003068 -P 5.84867 2.91628 5.84867 0.003068 0.034549 0.003068 -P 5.84867 5.84867 2.91628 0.003068 0.003068 0.034549 -P 2.92774 2.92774 8.78824 0.006225 0.006225 -0.031978 -P 2.92774 8.78824 2.92774 0.006225 -0.031978 0.006225 -P 8.78824 2.92774 2.92774 -0.031978 0.006225 0.006225 -P 2.92864 2.92864 2.92864 0.003324 0.003324 0.003324 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34824321 stress="-1.90055 0.15004 0.15004 0.15004 -1.90055 0.15004 0.15004 0.15004 -1.90055" pbc="T T T" -In 8.79559 8.79559 8.79559 -0.011888 -0.011888 -0.011888 -In 10.34967 10.34967 10.34967 -0.004817 -0.004817 -0.004817 -In 10.3288 7.224 7.224 0.004833 -0.001865 -0.001865 -In 7.224 10.3288 7.224 -0.001865 0.004833 -0.001865 -In 7.224 7.224 10.3288 -0.001865 -0.001865 0.004833 -In 1.46482 10.24305 7.32336 0.001796 0.004153 0.000659 -In 1.46482 7.32336 10.24305 0.001796 0.000659 0.004153 -In 10.24305 1.46482 7.32336 0.004153 0.001796 0.000659 -In 10.24305 7.32336 1.46482 0.004153 0.000659 0.001796 -In 7.32336 1.46482 10.24305 0.000659 0.001796 0.004153 -In 7.32336 10.24305 1.46482 0.000659 0.004153 0.001796 -In 10.24696 10.24696 4.39087 -0.006376 -0.006376 0.000464 -In 10.24696 4.39087 10.24696 -0.006376 0.000464 -0.006376 -In 4.39087 10.24696 10.24696 0.000464 -0.006376 -0.006376 -In 7.31383 7.31383 4.38088 0.009848 0.009848 0.013419 -In 7.31383 4.38088 7.31383 0.009848 0.013419 0.009848 -In 4.38088 7.31383 7.31383 0.013419 0.009848 0.009848 -In 1.48592 1.48592 10.26439 0.006795 0.006795 -0.014682 -In 1.48592 10.26439 1.48592 0.006795 -0.014682 0.006795 -In 10.26439 1.48592 1.48592 -0.014682 0.006795 0.006795 -In 1.47985 7.31549 4.37137 -0.000355 -0.008135 0.008359 -In 1.47985 4.37137 7.31549 -0.000355 0.008359 -0.008135 -In 7.31549 1.47985 4.37137 -0.008135 -0.000355 0.008359 -In 4.37137 1.47985 7.31549 0.008359 -0.000355 -0.008135 -In 7.31549 4.37137 1.47985 -0.008135 0.008359 -0.000355 -In 4.37137 7.31549 1.47985 0.008359 -0.008135 -0.000355 -In 10.25236 4.3762 4.3762 0.005045 -0.003756 -0.003756 -In 4.3762 10.25236 4.3762 -0.003756 0.005045 -0.003756 -In 4.3762 4.3762 10.25236 -0.003756 -0.003756 0.005045 -In 1.46997 1.46997 4.40166 -0.000611 -0.000611 -0.012724 -In 1.46997 4.40166 1.46997 -0.000611 -0.012724 -0.000611 -In 4.40166 1.46997 1.46997 -0.012724 -0.000611 -0.000611 -In 4.39144 4.39144 4.39144 0.003453 0.003453 0.003453 -P 0.04241 0.04241 8.78454 -0.000855 -0.000855 0.00092 -P 0.04241 8.78454 0.04241 -0.000855 0.00092 -0.000855 -P 8.78454 0.04241 0.04241 0.00092 -0.000855 -0.000855 -P 0.0328 8.78383 5.82441 0.000748 0.000289 -0.002962 -P 0.0328 5.82441 8.78383 0.000748 -0.002962 0.000289 -P 8.78383 0.0328 5.82441 0.000289 0.000748 -0.002962 -P 8.78383 5.82441 0.0328 0.000289 -0.002962 0.000748 -P 5.82441 0.0328 8.78383 -0.002962 0.000748 0.000289 -P 5.82441 8.78383 0.0328 -0.002962 0.000289 0.000748 -P 8.77204 5.81891 5.81891 0.005748 -0.001991 -0.001991 -P 5.81891 8.77204 5.81891 -0.001991 0.005748 -0.001991 -P 5.81891 5.81891 8.77204 -0.001991 -0.001991 0.005748 -P 2.93055 8.78255 8.78255 -0.001635 0.002619 0.002619 -P 8.78255 2.93055 8.78255 0.002619 -0.001635 0.002619 -P 8.78255 8.78255 2.93055 0.002619 0.002619 -0.001635 -P 2.93785 0.00946 0.00946 -0.010984 -0.012381 -0.012381 -P 0.00946 2.93785 0.00946 -0.012381 -0.010984 -0.012381 -P 0.00946 0.00946 2.93785 -0.012381 -0.012381 -0.010984 -P 2.92811 -0.00048 5.85721 -0.001317 0.004301 -0.000889 -P -0.00048 2.92811 5.85721 0.004301 -0.001317 -0.000889 -P 2.92811 5.85721 -0.00048 -0.001317 -0.000889 0.004301 -P -0.00048 5.85721 2.92811 0.004301 -0.000889 -0.001317 -P 5.85721 2.92811 -0.00048 -0.000889 -0.001317 0.004301 -P 5.85721 -0.00048 2.92811 -0.000889 0.004301 -0.001317 -P 2.92057 5.84937 5.84937 0.01146 0.003358 0.003358 -P 5.84937 2.92057 5.84937 0.003358 0.01146 0.003358 -P 5.84937 5.84937 2.92057 0.003358 0.003358 0.01146 -P 2.92791 2.92791 8.78616 0.007384 0.007384 -0.003832 -P 2.92791 8.78616 2.92791 0.007384 -0.003832 0.007384 -P 8.78616 2.92791 2.92791 -0.003832 0.007384 0.007384 -P 2.92936 2.92936 2.92936 -0.002407 -0.002407 -0.002407 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34844922 stress="-1.90051 0.1294 0.1294 0.1294 -1.90051 0.1294 0.1294 0.1294 -1.90051" pbc="T T T" -In 8.79461 8.79461 8.79461 -0.013166 -0.013166 -0.013166 -In 10.34867 10.34867 10.34867 -0.00177 -0.00177 -0.00177 -In 10.33074 7.2244 7.2244 -0.000965 -0.000843 -0.000843 -In 7.2244 10.33074 7.2244 -0.000843 -0.000965 -0.000843 -In 7.2244 7.2244 10.33074 -0.000843 -0.000843 -0.000965 -In 1.46472 10.24279 7.32336 0.006484 0.007767 -0.004865 -In 1.46472 7.32336 10.24279 0.006484 -0.004865 0.007767 -In 10.24279 1.46472 7.32336 0.007767 0.006484 -0.004865 -In 10.24279 7.32336 1.46472 0.007767 -0.004865 0.006484 -In 7.32336 1.46472 10.24279 -0.004865 0.006484 0.007767 -In 7.32336 10.24279 1.46472 -0.004865 0.007767 0.006484 -In 10.24694 10.24694 4.39064 -0.009958 -0.009958 0.002091 -In 10.24694 4.39064 10.24694 -0.009958 0.002091 -0.009958 -In 4.39064 10.24694 10.24694 0.002091 -0.009958 -0.009958 -In 7.31432 7.31432 4.38227 0.008786 0.008786 0.014678 -In 7.31432 4.38227 7.31432 0.008786 0.014678 0.008786 -In 4.38227 7.31432 7.31432 0.014678 0.008786 0.008786 -In 1.48524 1.48524 10.26337 0.011622 0.011622 -0.013185 -In 1.48524 10.26337 1.48524 0.011622 -0.013185 0.011622 -In 10.26337 1.48524 1.48524 -0.013185 0.011622 0.011622 -In 1.48094 7.31514 4.37156 -0.006923 -0.014433 0.009582 -In 1.48094 4.37156 7.31514 -0.006923 0.009582 -0.014433 -In 7.31514 1.48094 4.37156 -0.014433 -0.006923 0.009582 -In 4.37156 1.48094 7.31514 0.009582 -0.006923 -0.014433 -In 7.31514 4.37156 1.48094 -0.014433 0.009582 -0.006923 -In 4.37156 7.31514 1.48094 0.009582 -0.014433 -0.006923 -In 10.25201 4.37686 4.37686 0.006736 -0.008662 -0.008662 -In 4.37686 10.25201 4.37686 -0.008662 0.006736 -0.008662 -In 4.37686 4.37686 10.25201 -0.008662 -0.008662 0.006736 -In 1.46991 1.46991 4.39916 -0.002012 -0.002012 0.00091 -In 1.46991 4.39916 1.46991 -0.002012 0.00091 -0.002012 -In 4.39916 1.46991 1.46991 0.00091 -0.002012 -0.002012 -In 4.39116 4.39116 4.39116 0.008099 0.008099 0.008099 -P 0.04183 0.04183 8.78395 -0.002437 -0.002437 0.003401 -P 0.04183 8.78395 0.04183 -0.002437 0.003401 -0.002437 -P 8.78395 0.04183 0.04183 0.003401 -0.002437 -0.002437 -P 0.03293 8.78386 5.82403 0.005254 -0.000158 -0.005761 -P 0.03293 5.82403 8.78386 0.005254 -0.005761 -0.000158 -P 8.78386 0.03293 5.82403 -0.000158 0.005254 -0.005761 -P 8.78386 5.82403 0.03293 -0.000158 -0.005761 0.005254 -P 5.82403 0.03293 8.78386 -0.005761 0.005254 -0.000158 -P 5.82403 8.78386 0.03293 -0.005761 -0.000158 0.005254 -P 8.77279 5.82009 5.82009 0.007174 -0.004161 -0.004161 -P 5.82009 8.77279 5.82009 -0.004161 0.007174 -0.004161 -P 5.82009 5.82009 8.77279 -0.004161 -0.004161 0.007174 -P 2.93088 8.78194 8.78194 -0.004354 0.00772 0.00772 -P 8.78194 2.93088 8.78194 0.00772 -0.004354 0.00772 -P 8.78194 8.78194 2.93088 0.00772 0.00772 -0.004354 -P 2.93783 0.00897 0.00897 -0.022269 -0.012146 -0.012146 -P 0.00897 2.93783 0.00897 -0.012146 -0.022269 -0.012146 -P 0.00897 0.00897 2.93783 -0.012146 -0.012146 -0.022269 -P 2.92755 0.00034 5.8563 0.002549 0.000776 0.004046 -P 0.00034 2.92755 5.8563 0.000776 0.002549 0.004046 -P 2.92755 5.8563 0.00034 0.002549 0.004046 0.000776 -P 0.00034 5.8563 2.92755 0.000776 0.004046 0.002549 -P 5.8563 2.92755 0.00034 0.004046 0.002549 0.000776 -P 5.8563 0.00034 2.92755 0.004046 0.000776 0.002549 -P 2.92296 5.84977 5.84977 -0.001392 0.003564 0.003564 -P 5.84977 2.92296 5.84977 0.003564 -0.001392 0.003564 -P 5.84977 5.84977 2.92296 0.003564 0.003564 -0.001392 -P 2.928 2.928 8.78499 0.00799 0.00799 0.012015 -P 2.928 8.78499 2.928 0.00799 0.012015 0.00799 -P 8.78499 2.928 2.928 0.012015 0.00799 0.00799 -P 2.92976 2.92976 2.92976 -0.005569 -0.005569 -0.005569 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34939061 stress="-1.90761 0.08114 0.08114 0.08114 -1.90761 0.08114 0.08114 0.08114 -1.90761" pbc="T T T" -In 8.79177 8.79177 8.79177 -0.007166 -0.007166 -0.007166 -In 10.34714 10.34714 10.34714 -0.003725 -0.003725 -0.003725 -In 10.33315 7.22483 7.22483 0.003021 0.001569 0.001569 -In 7.22483 10.33315 7.22483 0.001569 0.003021 0.001569 -In 7.22483 7.22483 10.33315 0.001569 0.001569 0.003021 -In 1.46536 10.24338 7.32278 0.002261 0.005364 -0.005648 -In 1.46536 7.32278 10.24338 0.002261 -0.005648 0.005364 -In 10.24338 1.46536 7.32278 0.005364 0.002261 -0.005648 -In 10.24338 7.32278 1.46536 0.005364 -0.005648 0.002261 -In 7.32278 1.46536 10.24338 -0.005648 0.002261 0.005364 -In 7.32278 10.24338 1.46536 -0.005648 0.005364 0.002261 -In 10.24572 10.24572 4.3906 -0.001075 -0.001075 0.001532 -In 10.24572 4.3906 10.24572 -0.001075 0.001532 -0.001075 -In 4.3906 10.24572 10.24572 0.001532 -0.001075 -0.001075 -In 7.316 7.316 4.38583 0.00645 0.00645 0.001406 -In 7.316 4.38583 7.316 0.00645 0.001406 0.00645 -In 4.38583 7.316 7.316 0.001406 0.00645 0.00645 -In 1.48573 1.48573 10.26046 0.004737 0.004737 -0.005785 -In 1.48573 10.26046 1.48573 0.004737 -0.005785 0.004737 -In 10.26046 1.48573 1.48573 -0.005785 0.004737 0.004737 -In 1.48154 7.31297 4.37295 -0.000292 -0.003608 -0.000649 -In 1.48154 4.37295 7.31297 -0.000292 -0.000649 -0.003608 -In 7.31297 1.48154 4.37295 -0.003608 -0.000292 -0.000649 -In 4.37295 1.48154 7.31297 -0.000649 -0.000292 -0.003608 -In 7.31297 4.37295 1.48154 -0.003608 -0.000649 -0.000292 -In 4.37295 7.31297 1.48154 -0.000649 -0.003608 -0.000292 -In 10.25237 4.37668 4.37668 0.010845 -0.004483 -0.004483 -In 4.37668 10.25237 4.37668 -0.004483 0.010845 -0.004483 -In 4.37668 4.37668 10.25237 -0.004483 -0.004483 0.010845 -In 1.46958 1.46958 4.396 -0.014901 -0.014901 0.005268 -In 1.46958 4.396 1.46958 -0.014901 0.005268 -0.014901 -In 4.396 1.46958 1.46958 0.005268 -0.014901 -0.014901 -In 4.39175 4.39175 4.39175 0.002492 0.002492 0.002492 -P 0.04078 0.04078 8.78358 -0.00087 -0.00087 -0.001778 -P 0.04078 8.78358 0.04078 -0.00087 -0.001778 -0.00087 -P 8.78358 0.04078 0.04078 -0.001778 -0.00087 -0.00087 -P 0.03374 8.78387 5.82284 0.007077 0.000916 -6.6e-5 -P 0.03374 5.82284 8.78387 0.007077 -6.6e-5 0.000916 -P 8.78387 0.03374 5.82284 0.000916 0.007077 -6.6e-5 -P 8.78387 5.82284 0.03374 0.000916 -6.6e-5 0.007077 -P 5.82284 0.03374 8.78387 -6.6e-5 0.007077 0.000916 -P 5.82284 8.78387 0.03374 -6.6e-5 0.000916 0.007077 -P 8.77462 5.82113 5.82113 0.010697 -0.007556 -0.007556 -P 5.82113 8.77462 5.82113 -0.007556 0.010697 -0.007556 -P 5.82113 5.82113 8.77462 -0.007556 -0.007556 0.010697 -P 2.9308 8.78207 8.78207 -0.007015 0.000417 0.000417 -P 8.78207 2.9308 8.78207 0.000417 -0.007015 0.000417 -P 8.78207 8.78207 2.9308 0.000417 0.000417 -0.007015 -P 2.93515 0.00687 0.00687 -0.008862 -0.003043 -0.003043 -P 0.00687 2.93515 0.00687 -0.003043 -0.008862 -0.003043 -P 0.00687 0.00687 2.93515 -0.003043 -0.003043 -0.008862 -P 2.92713 0.0015 5.8556 0.005059 -0.000412 0.000488 -P 0.0015 2.92713 5.8556 -0.000412 0.005059 0.000488 -P 2.92713 5.8556 0.0015 0.005059 0.000488 -0.000412 -P 0.0015 5.8556 2.92713 -0.000412 0.000488 0.005059 -P 5.8556 2.92713 0.0015 0.000488 0.005059 -0.000412 -P 5.8556 0.0015 2.92713 0.000488 -0.000412 0.005059 -P 2.92591 5.85071 5.85071 -0.003389 0.007757 0.007757 -P 5.85071 2.92591 5.85071 0.007757 -0.003389 0.007757 -P 5.85071 5.85071 2.92591 0.007757 0.007757 -0.003389 -P 2.92907 2.92907 8.78491 0.004506 0.004506 -0.007169 -P 2.92907 8.78491 2.92907 0.004506 -0.007169 0.004506 -P 8.78491 2.92907 2.92907 -0.007169 0.004506 0.004506 -P 2.92962 2.92962 2.92962 0.001631 0.001631 0.001631 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34953521 stress="-1.90146 0.05497 0.05497 0.05497 -1.90146 0.05497 0.05497 0.05497 -1.90146" pbc="T T T" -In 8.79018 8.79018 8.79018 -0.003341 -0.003341 -0.003341 -In 10.34629 10.34629 10.34629 -0.004511 -0.004511 -0.004511 -In 10.33451 7.22506 7.22506 0.004688 0.002816 0.002816 -In 7.22506 10.33451 7.22506 0.002816 0.004688 0.002816 -In 7.22506 7.22506 10.33451 0.002816 0.002816 0.004688 -In 1.46572 10.24371 7.32245 -6.0e-5 0.004077 -0.006037 -In 1.46572 7.32245 10.24371 -6.0e-5 -0.006037 0.004077 -In 10.24371 1.46572 7.32245 0.004077 -6.0e-5 -0.006037 -In 10.24371 7.32245 1.46572 0.004077 -0.006037 -6.0e-5 -In 7.32245 1.46572 10.24371 -0.006037 -6.0e-5 0.004077 -In 7.32245 10.24371 1.46572 -0.006037 0.004077 -6.0e-5 -In 10.24504 10.24504 4.39057 0.003917 0.003917 0.001269 -In 10.24504 4.39057 10.24504 0.003917 0.001269 0.003917 -In 4.39057 10.24504 10.24504 0.001269 0.003917 0.003917 -In 7.31694 7.31694 4.38783 0.004994 0.004994 -0.006342 -In 7.31694 4.38783 7.31694 0.004994 -0.006342 0.004994 -In 4.38783 7.31694 7.31694 -0.006342 0.004994 0.004994 -In 1.48601 1.48601 10.25883 0.001024 0.001024 -0.001376 -In 1.48601 10.25883 1.48601 0.001024 -0.001376 0.001024 -In 10.25883 1.48601 1.48601 -0.001376 0.001024 0.001024 -In 1.48187 7.31175 4.37374 0.003079 0.002681 -0.006554 -In 1.48187 4.37374 7.31175 0.003079 -0.006554 0.002681 -In 7.31175 1.48187 4.37374 0.002681 0.003079 -0.006554 -In 4.37374 1.48187 7.31175 -0.006554 0.003079 0.002681 -In 7.31175 4.37374 1.48187 0.002681 -0.006554 0.003079 -In 4.37374 7.31175 1.48187 -0.006554 0.002681 0.003079 -In 10.25256 4.37658 4.37658 0.013196 -0.002253 -0.002253 -In 4.37658 10.25256 4.37658 -0.002253 0.013196 -0.002253 -In 4.37658 4.37658 10.25256 -0.002253 -0.002253 0.013196 -In 1.4694 1.4694 4.39423 -0.022057 -0.022057 0.008243 -In 1.4694 4.39423 1.4694 -0.022057 0.008243 -0.022057 -In 4.39423 1.4694 1.4694 0.008243 -0.022057 -0.022057 -In 4.39209 4.39209 4.39209 -0.000703 -0.000703 -0.000703 -P 0.0402 0.0402 8.78337 4.8e-5 4.8e-5 -0.004701 -P 0.0402 8.78337 0.0402 4.8e-5 -0.004701 4.8e-5 -P 8.78337 0.0402 0.0402 -0.004701 4.8e-5 4.8e-5 -P 0.03419 8.78388 5.82217 0.008079 0.001476 0.003131 -P 0.03419 5.82217 8.78388 0.008079 0.003131 0.001476 -P 8.78388 0.03419 5.82217 0.001476 0.008079 0.003131 -P 8.78388 5.82217 0.03419 0.001476 0.003131 0.008079 -P 5.82217 0.03419 8.78388 0.003131 0.008079 0.001476 -P 5.82217 8.78388 0.03419 0.003131 0.001476 0.008079 -P 8.77565 5.82171 5.82171 0.012617 -0.009443 -0.009443 -P 5.82171 8.77565 5.82171 -0.009443 0.012617 -0.009443 -P 5.82171 5.82171 8.77565 -0.009443 -0.009443 0.012617 -P 2.93075 8.78214 8.78214 -0.008438 -0.00367 -0.00367 -P 8.78214 2.93075 8.78214 -0.00367 -0.008438 -0.00367 -P 8.78214 8.78214 2.93075 -0.00367 -0.00367 -0.008438 -P 2.93365 0.0057 0.0057 -0.001342 0.002063 0.002063 -P 0.0057 2.93365 0.0057 0.002063 -0.001342 0.002063 -P 0.0057 0.0057 2.93365 0.002063 0.002063 -0.001342 -P 2.9269 0.00215 5.8552 0.006488 -0.001099 -0.001496 -P 0.00215 2.9269 5.8552 -0.001099 0.006488 -0.001496 -P 2.9269 5.8552 0.00215 0.006488 -0.001496 -0.001099 -P 0.00215 5.8552 2.9269 -0.001099 -0.001496 0.006488 -P 5.8552 2.9269 0.00215 -0.001496 0.006488 -0.001099 -P 5.8552 0.00215 2.9269 -0.001496 -0.001099 0.006488 -P 2.92757 5.85124 5.85124 -0.004628 0.010046 0.010046 -P 5.85124 2.92757 5.85124 0.010046 -0.004628 0.010046 -P 5.85124 5.85124 2.92757 0.010046 0.010046 -0.004628 -P 2.92967 2.92967 8.78486 0.002531 0.002531 -0.017824 -P 2.92967 8.78486 2.92967 0.002531 -0.017824 0.002531 -P 8.78486 2.92967 2.92967 -0.017824 0.002531 0.002531 -P 2.92954 2.92954 2.92954 0.005632 0.005632 0.005632 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35019634 stress="-1.90017 0.04376 0.04376 0.04376 -1.90017 0.04376 0.04376 0.04376 -1.90017" pbc="T T T" -In 8.7875 8.7875 8.7875 0.000499 0.000499 0.000499 -In 10.34449 10.34449 10.34449 -0.002987 -0.002987 -0.002987 -In 10.33703 7.22577 7.22577 0.004861 -0.001256 -0.001256 -In 7.22577 10.33703 7.22577 -0.001256 0.004861 -0.001256 -In 7.22577 7.22577 10.33703 -0.001256 -0.001256 0.004861 -In 1.46621 10.24471 7.3212 0.002623 0.000215 -0.000991 -In 1.46621 7.3212 10.24471 0.002623 -0.000991 0.000215 -In 10.24471 1.46621 7.3212 0.000215 0.002623 -0.000991 -In 10.24471 7.3212 1.46621 0.000215 -0.000991 0.002623 -In 7.3212 1.46621 10.24471 -0.000991 0.002623 0.000215 -In 7.3212 10.24471 1.46621 -0.000991 0.000215 0.002623 -In 10.2446 10.2446 4.3907 0.001042 0.001042 -0.000379 -In 10.2446 4.3907 10.2446 0.001042 -0.000379 0.001042 -In 4.3907 10.2446 10.2446 -0.000379 0.001042 0.001042 -In 7.31892 7.31892 4.38979 0.001588 0.001588 -0.002755 -In 7.31892 4.38979 7.31892 0.001588 -0.002755 0.001588 -In 4.38979 7.31892 7.31892 -0.002755 0.001588 0.001588 -In 1.48654 1.48654 10.25636 -0.001039 -0.001039 -0.004454 -In 1.48654 10.25636 1.48654 -0.001039 -0.004454 -0.001039 -In 10.25636 1.48654 1.48654 -0.004454 -0.001039 -0.001039 -In 1.48275 7.3104 4.37396 0.002574 0.003193 -0.000257 -In 1.48275 4.37396 7.3104 0.002574 -0.000257 0.003193 -In 7.3104 1.48275 4.37396 0.003193 0.002574 -0.000257 -In 4.37396 1.48275 7.3104 -0.000257 0.002574 0.003193 -In 7.3104 4.37396 1.48275 0.003193 -0.000257 0.002574 -In 4.37396 7.3104 1.48275 -0.000257 0.003193 0.002574 -In 10.25459 4.37614 4.37614 0.001148 -0.005528 -0.005528 -In 4.37614 10.25459 4.37614 -0.005528 0.001148 -0.005528 -In 4.37614 4.37614 10.25459 -0.005528 -0.005528 0.001148 -In 1.46622 1.46622 4.39283 0.000173 0.000173 0.001664 -In 1.46622 4.39283 1.46622 0.000173 0.001664 0.000173 -In 4.39283 1.46622 1.46622 0.001664 0.000173 0.000173 -In 4.39247 4.39247 4.39247 0.003134 0.003134 0.003134 -P 0.03938 0.03938 8.78246 0.001425 0.001425 -0.002878 -P 0.03938 8.78246 0.03938 0.001425 -0.002878 0.001425 -P 8.78246 0.03938 0.03938 -0.002878 0.001425 0.001425 -P 0.03589 8.78409 5.82165 0.001551 0.00175 -0.001726 -P 0.03589 5.82165 8.78409 0.001551 -0.001726 0.00175 -P 8.78409 0.03589 5.82165 0.00175 0.001551 -0.001726 -P 8.78409 5.82165 0.03589 0.00175 -0.001726 0.001551 -P 5.82165 0.03589 8.78409 -0.001726 0.001551 0.00175 -P 5.82165 8.78409 0.03589 -0.001726 0.00175 0.001551 -P 8.77876 5.82128 5.82128 0.002748 7.0e-6 7.0e-6 -P 5.82128 8.77876 5.82128 7.0e-6 0.002748 7.0e-6 -P 5.82128 5.82128 8.77876 7.0e-6 7.0e-6 0.002748 -P 2.92957 8.78176 8.78176 -0.005028 0.004002 0.004002 -P 8.78176 2.92957 8.78176 0.004002 -0.005028 0.004002 -P 8.78176 8.78176 2.92957 0.004002 0.004002 -0.005028 -P 2.93137 0.00433 0.00433 0.001876 -0.000822 -0.000822 -P 0.00433 2.93137 0.00433 -0.000822 0.001876 -0.000822 -P 0.00433 0.00433 2.93137 -0.000822 -0.000822 0.001876 -P 2.92743 0.00292 5.85445 -0.00189 0.00165 0.000241 -P 0.00292 2.92743 5.85445 0.00165 -0.00189 0.000241 -P 2.92743 5.85445 0.00292 -0.00189 0.000241 0.00165 -P 0.00292 5.85445 2.92743 0.00165 0.000241 -0.00189 -P 5.85445 2.92743 0.00292 0.000241 -0.00189 0.00165 -P 5.85445 0.00292 2.92743 0.000241 0.00165 -0.00189 -P 2.92929 5.85331 5.85331 -0.001587 0.000724 0.000724 -P 5.85331 2.92929 5.85331 0.000724 -0.001587 0.000724 -P 5.85331 5.85331 2.92929 0.000724 0.000724 -0.001587 -P 2.93085 2.93085 8.78243 -0.002497 -0.002497 0.000297 -P 2.93085 8.78243 2.93085 -0.002497 0.000297 -0.002497 -P 8.78243 2.93085 2.93085 0.000297 -0.002497 -0.002497 -P 2.93018 2.93018 2.93018 -0.009667 -0.009667 -0.009667 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35020275 stress="-1.8992 0.04249 0.04249 0.04249 -1.8992 0.04249 0.04249 0.04249 -1.8992" pbc="T T T" -In 8.78724 8.78724 8.78724 0.000762 0.000762 0.000762 -In 10.34432 10.34432 10.34432 -0.002947 -0.002947 -0.002947 -In 10.33728 7.22584 7.22584 0.005003 -0.001632 -0.001632 -In 7.22584 10.33728 7.22584 -0.001632 0.005003 -0.001632 -In 7.22584 7.22584 10.33728 -0.001632 -0.001632 0.005003 -In 1.46626 10.24481 7.32107 0.002915 -9.4e-5 -0.000584 -In 1.46626 7.32107 10.24481 0.002915 -0.000584 -9.4e-5 -In 10.24481 1.46626 7.32107 -9.4e-5 0.002915 -0.000584 -In 10.24481 7.32107 1.46626 -9.4e-5 -0.000584 0.002915 -In 7.32107 1.46626 10.24481 -0.000584 0.002915 -9.4e-5 -In 7.32107 10.24481 1.46626 -0.000584 -9.4e-5 0.002915 -In 10.24456 10.24456 4.39071 0.000743 0.000743 -0.000542 -In 10.24456 4.39071 10.24456 0.000743 -0.000542 0.000743 -In 4.39071 10.24456 10.24456 -0.000542 0.000743 0.000743 -In 7.31912 7.31912 4.38999 0.001359 0.001359 -0.002318 -In 7.31912 4.38999 7.31912 0.001359 -0.002318 0.001359 -In 4.38999 7.31912 7.31912 -0.002318 0.001359 0.001359 -In 1.48659 1.48659 10.25612 -0.001222 -0.001222 -0.004867 -In 1.48659 10.25612 1.48659 -0.001222 -0.004867 -0.001222 -In 10.25612 1.48659 1.48659 -0.004867 -0.001222 -0.001222 -In 1.48283 7.31027 4.37399 0.002585 0.003164 0.000377 -In 1.48283 4.37399 7.31027 0.002585 0.000377 0.003164 -In 7.31027 1.48283 4.37399 0.003164 0.002585 0.000377 -In 4.37399 1.48283 7.31027 0.000377 0.002585 0.003164 -In 7.31027 4.37399 1.48283 0.003164 0.000377 0.002585 -In 4.37399 7.31027 1.48283 0.000377 0.003164 0.002585 -In 10.25479 4.3761 4.3761 8.3e-5 -0.00587 -0.00587 -In 4.3761 10.25479 4.3761 -0.00587 8.3e-5 -0.00587 -In 4.3761 4.3761 10.25479 -0.00587 -0.00587 8.3e-5 -In 1.46591 1.46591 4.39269 0.00222 0.00222 0.00098 -In 1.46591 4.39269 1.46591 0.00222 0.00098 0.00222 -In 4.39269 1.46591 1.46591 0.00098 0.00222 0.00222 -In 4.3925 4.3925 4.3925 0.003552 0.003552 0.003552 -P 0.0393 0.0393 8.78237 0.001564 0.001564 -0.002709 -P 0.0393 8.78237 0.0393 0.001564 -0.002709 0.001564 -P 8.78237 0.0393 0.0393 -0.002709 0.001564 0.001564 -P 0.03606 8.78411 5.8216 0.000913 0.001783 -0.002204 -P 0.03606 5.8216 8.78411 0.000913 -0.002204 0.001783 -P 8.78411 0.03606 5.8216 0.001783 0.000913 -0.002204 -P 8.78411 5.8216 0.03606 0.001783 -0.002204 0.000913 -P 5.8216 0.03606 8.78411 -0.002204 0.000913 0.001783 -P 5.8216 8.78411 0.03606 -0.002204 0.001783 0.000913 -P 8.77907 5.82124 5.82124 0.001787 0.000949 0.000949 -P 5.82124 8.77907 5.82124 0.000949 0.001787 0.000949 -P 5.82124 5.82124 8.77907 0.000949 0.000949 0.001787 -P 2.92945 8.78172 8.78172 -0.004693 0.004757 0.004757 -P 8.78172 2.92945 8.78172 0.004757 -0.004693 0.004757 -P 8.78172 8.78172 2.92945 0.004757 0.004757 -0.004693 -P 2.93114 0.00419 0.00419 0.002176 -0.001122 -0.001122 -P 0.00419 2.93114 0.00419 -0.001122 0.002176 -0.001122 -P 0.00419 0.00419 2.93114 -0.001122 -0.001122 0.002176 -P 2.92748 0.003 5.85438 -0.00272 0.001933 0.000402 -P 0.003 2.92748 5.85438 0.001933 -0.00272 0.000402 -P 2.92748 5.85438 0.003 -0.00272 0.000402 0.001933 -P 0.003 5.85438 2.92748 0.001933 0.000402 -0.00272 -P 5.85438 2.92748 0.003 0.000402 -0.00272 0.001933 -P 5.85438 0.003 2.92748 0.000402 0.001933 -0.00272 -P 2.92945 5.85351 5.85351 -0.001264 -0.000181 -0.000181 -P 5.85351 2.92945 5.85351 -0.000181 -0.001264 -0.000181 -P 5.85351 5.85351 2.92945 -0.000181 -0.000181 -0.001264 -P 2.93096 2.93096 8.78219 -0.002987 -0.002987 0.002074 -P 2.93096 8.78219 2.93096 -0.002987 0.002074 -0.002987 -P 8.78219 2.93096 2.93096 0.002074 -0.002987 -0.002987 -P 2.93024 2.93024 2.93024 -0.011174 -0.011174 -0.011174 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027728 stress="-1.89949 0.0274 0.0274 0.0274 -1.89949 0.0274 0.0274 0.0274 -1.89949" pbc="T T T" -In 8.78678 8.78678 8.78678 -0.002386 -0.002386 -0.002386 -In 10.34354 10.34354 10.34354 0.002305 0.002305 0.002305 -In 10.33848 7.22576 7.22576 0.002266 -0.00055 -0.00055 -In 7.22576 10.33848 7.22576 -0.00055 0.002266 -0.00055 -In 7.22576 7.22576 10.33848 -0.00055 -0.00055 0.002266 -In 1.46676 10.245 7.32073 -0.001581 0.000939 0.000183 -In 1.46676 7.32073 10.245 -0.001581 0.000183 0.000939 -In 10.245 1.46676 7.32073 0.000939 -0.001581 0.000183 -In 10.245 7.32073 1.46676 0.000939 0.000183 -0.001581 -In 7.32073 1.46676 10.245 0.000183 -0.001581 0.000939 -In 7.32073 10.245 1.46676 0.000183 0.000939 -0.001581 -In 10.24457 10.24457 4.39067 0.000797 0.000797 -0.000642 -In 10.24457 4.39067 10.24457 0.000797 -0.000642 0.000797 -In 4.39067 10.24457 10.24457 -0.000642 0.000797 0.000797 -In 7.31972 7.31972 4.39009 0.002225 0.002225 -0.00071 -In 7.31972 4.39009 7.31972 0.002225 -0.00071 0.002225 -In 4.39009 7.31972 7.31972 -0.00071 0.002225 0.002225 -In 1.48653 1.48653 10.25495 -0.003783 -0.003783 0.004863 -In 1.48653 10.25495 1.48653 -0.003783 0.004863 -0.003783 -In 10.25495 1.48653 1.48653 0.004863 -0.003783 -0.003783 -In 1.48336 7.31041 4.37409 -0.001593 -0.000236 2.2e-5 -In 1.48336 4.37409 7.31041 -0.001593 2.2e-5 -0.000236 -In 7.31041 1.48336 4.37409 -0.000236 -0.001593 2.2e-5 -In 4.37409 1.48336 7.31041 2.2e-5 -0.001593 -0.000236 -In 7.31041 4.37409 1.48336 -0.000236 2.2e-5 -0.001593 -In 4.37409 7.31041 1.48336 2.2e-5 -0.000236 -0.001593 -In 10.25522 4.37522 4.37522 -0.000146 0.000143 0.000143 -In 4.37522 10.25522 4.37522 0.000143 -0.000146 0.000143 -In 4.37522 4.37522 10.25522 0.000143 0.000143 -0.000146 -In 1.46555 1.46555 4.39253 0.00068 0.00068 -0.001163 -In 1.46555 4.39253 1.46555 0.00068 -0.001163 0.00068 -In 4.39253 1.46555 1.46555 -0.001163 0.00068 0.00068 -In 4.39306 4.39306 4.39306 -0.007884 -0.007884 -0.007884 -P 0.03934 0.03934 8.78182 -0.002564 -0.002564 -0.001855 -P 0.03934 8.78182 0.03934 -0.002564 -0.001855 -0.002564 -P 8.78182 0.03934 0.03934 -0.001855 -0.002564 -0.002564 -P 0.03654 8.7844 5.82119 -1.3e-5 0.001071 -0.000376 -P 0.03654 5.82119 8.7844 -1.3e-5 -0.000376 0.001071 -P 8.7844 0.03654 5.82119 0.001071 -1.3e-5 -0.000376 -P 8.7844 5.82119 0.03654 0.001071 -0.000376 -1.3e-5 -P 5.82119 0.03654 8.7844 -0.000376 -1.3e-5 0.001071 -P 5.82119 8.7844 0.03654 -0.000376 0.001071 -1.3e-5 -P 8.77996 5.82128 5.82128 0.000622 -0.001429 -0.001429 -P 5.82128 8.77996 5.82128 -0.001429 0.000622 -0.001429 -P 5.82128 5.82128 8.77996 -0.001429 -0.001429 0.000622 -P 2.92857 8.78228 8.78228 0.002743 0.000716 0.000716 -P 8.78228 2.92857 8.78228 0.000716 0.002743 0.000716 -P 8.78228 8.78228 2.92857 0.000716 0.000716 0.002743 -P 2.93096 0.00375 0.00375 -0.001384 0.00097 0.00097 -P 0.00375 2.93096 0.00375 0.00097 -0.001384 0.00097 -P 0.00375 0.00375 2.93096 0.00097 0.00097 -0.001384 -P 2.92722 0.00342 5.85427 0.002248 0.002147 0.000658 -P 0.00342 2.92722 5.85427 0.002147 0.002248 0.000658 -P 2.92722 5.85427 0.00342 0.002248 0.000658 0.002147 -P 0.00342 5.85427 2.92722 0.002147 0.000658 0.002248 -P 5.85427 2.92722 0.00342 0.000658 0.002248 0.002147 -P 5.85427 0.00342 2.92722 0.000658 0.002147 0.002248 -P 2.92964 5.85392 5.85392 0.000456 -0.000824 -0.000824 -P 5.85392 2.92964 5.85392 -0.000824 0.000456 -0.000824 -P 5.85392 5.85392 2.92964 -0.000824 -0.000824 0.000456 -P 2.93081 2.93081 8.78197 -0.001602 -0.001602 0.001869 -P 2.93081 8.78197 2.93081 -0.001602 0.001869 -0.001602 -P 8.78197 2.93081 2.93081 0.001869 -0.001602 -0.001602 -P 2.92887 2.92887 2.92887 0.004549 0.004549 0.004549 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35028197 stress="-1.89932 0.02963 0.02963 0.02963 -1.89932 0.02963 0.02963 0.02963 -1.89932" pbc="T T T" -In 8.78686 8.78686 8.78686 -0.001953 -0.001953 -0.001953 -In 10.34368 10.34368 10.34368 0.001478 0.001478 0.001478 -In 10.33826 7.22578 7.22578 0.00268 -0.00071 -0.00071 -In 7.22578 10.33826 7.22578 -0.00071 0.00268 -0.00071 -In 7.22578 7.22578 10.33826 -0.00071 -0.00071 0.00268 -In 1.46667 10.24497 7.3208 -0.000776 0.000709 6.8e-5 -In 1.46667 7.3208 10.24497 -0.000776 6.8e-5 0.000709 -In 10.24497 1.46667 7.3208 0.000709 -0.000776 6.8e-5 -In 10.24497 7.3208 1.46667 0.000709 6.8e-5 -0.000776 -In 7.3208 1.46667 10.24497 6.8e-5 -0.000776 0.000709 -In 7.3208 10.24497 1.46667 6.8e-5 0.000709 -0.000776 -In 10.24457 10.24457 4.39068 0.000774 0.000774 -0.000623 -In 10.24457 4.39068 10.24457 0.000774 -0.000623 0.000774 -In 4.39068 10.24457 10.24457 -0.000623 0.000774 0.000774 -In 7.31961 7.31961 4.39007 0.00205 0.00205 -0.000992 -In 7.31961 4.39007 7.31961 0.00205 -0.000992 0.00205 -In 4.39007 7.31961 7.31961 -0.000992 0.00205 0.00205 -In 1.48654 1.48654 10.25516 -0.003335 -0.003335 0.003183 -In 1.48654 10.25516 1.48654 -0.003335 0.003183 -0.003335 -In 10.25516 1.48654 1.48654 0.003183 -0.003335 -0.003335 -In 1.48327 7.31039 4.37407 -0.000836 0.00037 6.0e-5 -In 1.48327 4.37407 7.31039 -0.000836 6.0e-5 0.00037 -In 7.31039 1.48327 4.37407 0.00037 -0.000836 6.0e-5 -In 4.37407 1.48327 7.31039 6.0e-5 -0.000836 0.00037 -In 7.31039 4.37407 1.48327 0.00037 6.0e-5 -0.000836 -In 4.37407 7.31039 1.48327 6.0e-5 0.00037 -0.000836 -In 10.25514 4.37537 4.37537 -0.000161 -0.000851 -0.000851 -In 4.37537 10.25514 4.37537 -0.000851 -0.000161 -0.000851 -In 4.37537 4.37537 10.25514 -0.000851 -0.000851 -0.000161 -In 1.46561 1.46561 4.39256 0.000976 0.000976 -0.000762 -In 1.46561 4.39256 1.46561 0.000976 -0.000762 0.000976 -In 4.39256 1.46561 1.46561 -0.000762 0.000976 0.000976 -In 4.39296 4.39296 4.39296 -0.005907 -0.005907 -0.005907 -P 0.03933 0.03933 8.78192 -0.001859 -0.001859 -0.002008 -P 0.03933 8.78192 0.03933 -0.001859 -0.002008 -0.001859 -P 8.78192 0.03933 0.03933 -0.002008 -0.001859 -0.001859 -P 0.03645 8.78435 5.82126 0.000157 0.001211 -0.000719 -P 0.03645 5.82126 8.78435 0.000157 -0.000719 0.001211 -P 8.78435 0.03645 5.82126 0.001211 0.000157 -0.000719 -P 8.78435 5.82126 0.03645 0.001211 -0.000719 0.000157 -P 5.82126 0.03645 8.78435 -0.000719 0.000157 0.001211 -P 5.82126 8.78435 0.03645 -0.000719 0.001211 0.000157 -P 8.7798 5.82127 5.82127 0.000823 -0.00102 -0.00102 -P 5.82127 8.7798 5.82127 -0.00102 0.000823 -0.00102 -P 5.82127 5.82127 8.7798 -0.00102 -0.00102 0.000823 -P 2.92873 8.78218 8.78218 0.001399 0.001439 0.001439 -P 8.78218 2.92873 8.78218 0.001439 0.001399 0.001439 -P 8.78218 8.78218 2.92873 0.001439 0.001439 0.001399 -P 2.93099 0.00383 0.00383 -0.000768 0.000605 0.000605 -P 0.00383 2.93099 0.00383 0.000605 -0.000768 0.000605 -P 0.00383 0.00383 2.93099 0.000605 0.000605 -0.000768 -P 2.92727 0.00334 5.85429 0.001373 0.002125 0.000627 -P 0.00334 2.92727 5.85429 0.002125 0.001373 0.000627 -P 2.92727 5.85429 0.00334 0.001373 0.000627 0.002125 -P 0.00334 5.85429 2.92727 0.002125 0.000627 0.001373 -P 5.85429 2.92727 0.00334 0.000627 0.001373 0.002125 -P 5.85429 0.00334 2.92727 0.000627 0.002125 0.001373 -P 2.92961 5.85384 5.85384 0.000153 -0.000701 -0.000701 -P 5.85384 2.92961 5.85384 -0.000701 0.000153 -0.000701 -P 5.85384 5.85384 2.92961 -0.000701 -0.000701 0.000153 -P 2.93083 2.93083 8.78201 -0.001848 -0.001848 0.001897 -P 2.93083 8.78201 2.93083 -0.001848 0.001897 -0.001848 -P 8.78201 2.93083 2.93083 0.001897 -0.001848 -0.001848 -P 2.92911 2.92911 2.92911 0.001786 0.001786 0.001786 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31755549 stress="-1.96353 1.46566 1.46566 1.46566 -1.96353 1.46566 1.46566 1.46566 -1.96353" pbc="T T T" -In 8.81363 8.81363 8.81363 -0.042474 -0.042474 -0.042474 -In 10.33671 10.33671 10.33671 0.132652 0.132652 0.132652 -In 10.26348 7.20868 7.20868 0.173895 -0.047969 -0.047969 -In 7.20868 10.26348 7.20868 -0.047969 0.173895 -0.047969 -In 7.20868 7.20868 10.26348 -0.047969 -0.047969 0.173895 -In 1.45392 10.25559 7.34057 0.003751 -0.031078 -0.030879 -In 1.45392 7.34057 10.25559 0.003751 -0.030879 -0.031078 -In 10.25559 1.45392 7.34057 -0.031078 0.003751 -0.030879 -In 10.25559 7.34057 1.45392 -0.031078 -0.030879 0.003751 -In 7.34057 1.45392 10.25559 -0.030879 0.003751 -0.031078 -In 7.34057 10.25559 1.45392 -0.030879 -0.031078 0.003751 -In 10.24526 10.24526 4.39336 0.013303 0.013303 0.017983 -In 10.24526 4.39336 10.24526 0.013303 0.017983 0.013303 -In 4.39336 10.24526 10.24526 0.017983 0.013303 0.013303 -In 7.31152 7.31152 4.37045 0.029232 0.029232 0.006712 -In 7.31152 4.37045 7.31152 0.029232 0.006712 0.029232 -In 4.37045 7.31152 7.31152 0.006712 0.029232 0.029232 -In 1.51219 1.51219 10.26347 -0.036972 -0.036972 0.040085 -In 1.51219 10.26347 1.51219 -0.036972 0.040085 -0.036972 -In 10.26347 1.51219 1.51219 0.040085 -0.036972 -0.036972 -In 1.47283 7.31638 4.38423 -0.053072 -0.000318 0.029495 -In 1.47283 4.38423 7.31638 -0.053072 0.029495 -0.000318 -In 7.31638 1.47283 4.38423 -0.000318 -0.053072 0.029495 -In 4.38423 1.47283 7.31638 0.029495 -0.053072 -0.000318 -In 7.31638 4.38423 1.47283 -0.000318 0.029495 -0.053072 -In 4.38423 7.31638 1.47283 0.029495 -0.000318 -0.053072 -In 10.26477 4.36321 4.36321 0.03406 0.053482 0.053482 -In 4.36321 10.26477 4.36321 0.053482 0.03406 0.053482 -In 4.36321 4.36321 10.26477 0.053482 0.053482 0.03406 -In 1.46799 1.46799 4.40151 0.028766 0.028766 0.019156 -In 1.46799 4.40151 1.46799 0.028766 0.019156 0.028766 -In 4.40151 1.46799 1.46799 0.019156 0.028766 0.028766 -In 4.38924 4.38924 4.38924 0.014662 0.014662 0.014662 -P 0.05869 0.05869 8.81744 -0.021643 -0.021643 -0.055882 -P 0.05869 8.81744 0.05869 -0.021643 -0.055882 -0.021643 -P 8.81744 0.05869 0.05869 -0.055882 -0.021643 -0.021643 -P 0.01319 8.78174 5.84854 0.020558 -0.010115 -0.022991 -P 0.01319 5.84854 8.78174 0.020558 -0.022991 -0.010115 -P 8.78174 0.01319 5.84854 -0.010115 0.020558 -0.022991 -P 8.78174 5.84854 0.01319 -0.010115 -0.022991 0.020558 -P 5.84854 0.01319 8.78174 -0.022991 0.020558 -0.010115 -P 5.84854 8.78174 0.01319 -0.022991 -0.010115 0.020558 -P 8.75728 5.79026 5.79026 -0.01508 0.038901 0.038901 -P 5.79026 8.75728 5.79026 0.038901 -0.01508 0.038901 -P 5.79026 5.79026 8.75728 0.038901 0.038901 -0.01508 -P 2.92785 8.78439 8.78439 -0.001431 -0.003353 -0.003353 -P 8.78439 2.92785 8.78439 -0.003353 -0.001431 -0.003353 -P 8.78439 8.78439 2.92785 -0.003353 -0.003353 -0.001431 -P 2.94319 0.01192 0.01192 -0.009996 -0.026964 -0.026964 -P 0.01192 2.94319 0.01192 -0.026964 -0.009996 -0.026964 -P 0.01192 0.01192 2.94319 -0.026964 -0.026964 -0.009996 -P 2.92504 11.70617 5.86038 -0.006462 0.014456 0.029669 -P 11.70617 2.92504 5.86038 0.014456 -0.006462 0.029669 -P 2.92504 5.86038 11.70617 -0.006462 0.029669 0.014456 -P 11.70617 5.86038 2.92504 0.014456 0.029669 -0.006462 -P 5.86038 2.92504 11.70617 0.029669 -0.006462 0.014456 -P 5.86038 11.70617 2.92504 0.029669 0.014456 -0.006462 -P 2.92102 5.84929 5.84929 -0.033445 -0.028105 -0.028105 -P 5.84929 2.92102 5.84929 -0.028105 -0.033445 -0.028105 -P 5.84929 5.84929 2.92102 -0.028105 -0.028105 -0.033445 -P 2.94271 2.94271 8.77138 -0.066695 -0.066695 -0.006176 -P 2.94271 8.77138 2.94271 -0.066695 -0.006176 -0.066695 -P 8.77138 2.94271 2.94271 -0.006176 -0.066695 -0.066695 -P 2.93024 2.93024 2.93024 -0.024712 -0.024712 -0.024712 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32330021 stress="-1.98977 0.78074 0.78074 0.78074 -1.98977 0.78074 0.78074 0.78074 -1.98977" pbc="T T T" -In 8.80873 8.80873 8.80873 0.024037 0.024037 0.024037 -In 10.34489 10.34489 10.34489 0.03087 0.03087 0.03087 -In 10.26666 7.20651 7.20651 0.168372 -0.018421 -0.018421 -In 7.20651 10.26666 7.20651 -0.018421 0.168372 -0.018421 -In 7.20651 7.20651 10.26666 -0.018421 -0.018421 0.168372 -In 1.45388 10.25513 7.33995 0.005928 -0.032987 -0.029279 -In 1.45388 7.33995 10.25513 0.005928 -0.029279 -0.032987 -In 10.25513 1.45388 7.33995 -0.032987 0.005928 -0.029279 -In 10.25513 7.33995 1.45388 -0.032987 -0.029279 0.005928 -In 7.33995 1.45388 10.25513 -0.029279 0.005928 -0.032987 -In 7.33995 10.25513 1.45388 -0.029279 -0.032987 0.005928 -In 10.24627 10.24627 4.39384 -0.003143 -0.003143 0.014903 -In 10.24627 4.39384 10.24627 -0.003143 0.014903 -0.003143 -In 4.39384 10.24627 10.24627 0.014903 -0.003143 -0.003143 -In 7.31367 7.31367 4.37214 -0.003517 -0.003517 -0.024088 -In 7.31367 4.37214 7.31367 -0.003517 -0.024088 -0.003517 -In 4.37214 7.31367 7.31367 -0.024088 -0.003517 -0.003517 -In 1.51199 1.51199 10.2643 -0.045204 -0.045204 0.03828 -In 1.51199 10.2643 1.51199 -0.045204 0.03828 -0.045204 -In 10.2643 1.51199 1.51199 0.03828 -0.045204 -0.045204 -In 1.4713 7.31561 4.38563 -0.039656 0.016279 0.01061 -In 1.4713 4.38563 7.31561 -0.039656 0.01061 0.016279 -In 7.31561 1.4713 4.38563 0.016279 -0.039656 0.01061 -In 4.38563 1.4713 7.31561 0.01061 -0.039656 0.016279 -In 7.31561 4.38563 1.4713 0.016279 0.01061 -0.039656 -In 4.38563 7.31561 1.4713 0.01061 0.016279 -0.039656 -In 10.26994 4.36845 4.36845 -0.050843 -0.027152 -0.027152 -In 4.36845 10.26994 4.36845 -0.027152 -0.050843 -0.027152 -In 4.36845 4.36845 10.26994 -0.027152 -0.027152 -0.050843 -In 1.46975 1.46975 4.40303 0.003558 0.003558 -0.004505 -In 1.46975 4.40303 1.46975 0.003558 -0.004505 0.003558 -In 4.40303 1.46975 1.46975 -0.004505 0.003558 0.003558 -In 4.39108 4.39108 4.39108 -0.016901 -0.016901 -0.016901 -P 0.05757 0.05757 8.81719 -0.007477 -0.007477 -0.071302 -P 0.05757 8.81719 0.05757 -0.007477 -0.071302 -0.007477 -P 8.81719 0.05757 0.05757 -0.071302 -0.007477 -0.007477 -P 0.01356 8.78136 5.84837 0.020608 -0.006026 -0.028135 -P 0.01356 5.84837 8.78136 0.020608 -0.028135 -0.006026 -P 8.78136 0.01356 5.84837 -0.006026 0.020608 -0.028135 -P 8.78136 5.84837 0.01356 -0.006026 -0.028135 0.020608 -P 5.84837 0.01356 8.78136 -0.028135 0.020608 -0.006026 -P 5.84837 8.78136 0.01356 -0.028135 -0.006026 0.020608 -P 8.75744 5.79123 5.79123 -0.023747 0.032491 0.032491 -P 5.79123 8.75744 5.79123 0.032491 -0.023747 0.032491 -P 5.79123 5.79123 8.75744 0.032491 0.032491 -0.023747 -P 2.92766 8.78354 8.78354 0.001744 0.01322 0.01322 -P 8.78354 2.92766 8.78354 0.01322 0.001744 0.01322 -P 8.78354 8.78354 2.92766 0.01322 0.01322 0.001744 -P 2.94212 0.01004 0.01004 0.007376 0.001712 0.001712 -P 0.01004 2.94212 0.01004 0.001712 0.007376 0.001712 -P 0.01004 0.01004 2.94212 0.001712 0.001712 0.007376 -P 2.9255 11.70653 5.86052 -0.01851 0.012227 0.037157 -P 11.70653 2.9255 5.86052 0.012227 -0.01851 0.037157 -P 2.9255 5.86052 11.70653 -0.01851 0.037157 0.012227 -P 11.70653 5.86052 2.9255 0.012227 0.037157 -0.01851 -P 5.86052 2.9255 11.70653 0.037157 -0.01851 0.012227 -P 5.86052 11.70653 2.9255 0.037157 0.012227 -0.01851 -P 2.91859 5.84688 5.84688 0.00358 0.010207 0.010207 -P 5.84688 2.91859 5.84688 0.010207 0.00358 0.010207 -P 5.84688 5.84688 2.91859 0.010207 0.010207 0.00358 -P 2.93686 2.93686 8.76824 0.021569 0.021569 0.044911 -P 2.93686 8.76824 2.93686 0.021569 0.044911 0.021569 -P 8.76824 2.93686 2.93686 0.044911 0.021569 0.021569 -P 2.92832 2.92832 2.92832 0.005195 0.005195 0.005195 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33067846 stress="-1.99119 0.78282 0.78282 0.78282 -1.99119 0.78282 0.78282 0.78282 -1.99119" pbc="T T T" -In 8.80913 8.80913 8.80913 0.005165 0.005165 0.005165 -In 10.34787 10.34787 10.34787 0.016011 0.016011 0.016011 -In 10.27589 7.20519 7.20519 0.100283 0.000432 0.000432 -In 7.20519 10.27589 7.20519 0.000432 0.100283 0.000432 -In 7.20519 7.20519 10.27589 0.000432 0.000432 0.100283 -In 1.45418 10.25335 7.33834 0.008458 -0.026978 -0.020193 -In 1.45418 7.33834 10.25335 0.008458 -0.020193 -0.026978 -In 10.25335 1.45418 7.33834 -0.026978 0.008458 -0.020193 -In 10.25335 7.33834 1.45418 -0.026978 -0.020193 0.008458 -In 7.33834 1.45418 10.25335 -0.020193 0.008458 -0.026978 -In 7.33834 10.25335 1.45418 -0.020193 -0.026978 0.008458 -In 10.24629 10.24629 4.3947 -0.004671 -0.004671 0.007037 -In 10.24629 4.3947 10.24629 -0.004671 0.007037 -0.004671 -In 4.3947 10.24629 10.24629 0.007037 -0.004671 -0.004671 -In 7.31385 7.31385 4.37118 -0.003651 -0.003651 -0.016456 -In 7.31385 4.37118 7.31385 -0.003651 -0.016456 -0.003651 -In 4.37118 7.31385 7.31385 -0.016456 -0.003651 -0.003651 -In 1.50962 1.50962 10.26642 -0.030739 -0.030739 0.008611 -In 1.50962 10.26642 1.50962 -0.030739 0.008611 -0.030739 -In 10.26642 1.50962 1.50962 0.008611 -0.030739 -0.030739 -In 1.46899 7.31632 4.38642 -0.002646 0.015118 -0.009224 -In 1.46899 4.38642 7.31632 -0.002646 -0.009224 0.015118 -In 7.31632 1.46899 4.38642 0.015118 -0.002646 -0.009224 -In 4.38642 1.46899 7.31632 -0.009224 -0.002646 0.015118 -In 7.31632 4.38642 1.46899 0.015118 -0.009224 -0.002646 -In 4.38642 7.31632 1.46899 -0.009224 0.015118 -0.002646 -In 10.2682 4.36794 4.36794 -0.033837 -0.011174 -0.011174 -In 4.36794 10.2682 4.36794 -0.011174 -0.033837 -0.011174 -In 4.36794 4.36794 10.2682 -0.011174 -0.011174 -0.033837 -In 1.47023 1.47023 4.40306 0.000215 0.000215 0.001158 -In 1.47023 4.40306 1.47023 0.000215 0.001158 0.000215 -In 4.40306 1.47023 1.47023 0.001158 0.000215 0.000215 -In 4.39052 4.39052 4.39052 -0.01005 -0.01005 -0.01005 -P 0.057 0.057 8.81347 -0.007176 -0.007176 -0.055101 -P 0.057 8.81347 0.057 -0.007176 -0.055101 -0.007176 -P 8.81347 0.057 0.057 -0.055101 -0.007176 -0.007176 -P 0.01469 8.78099 5.84689 0.018887 0.010607 -0.026821 -P 0.01469 5.84689 8.78099 0.018887 -0.026821 0.010607 -P 8.78099 0.01469 5.84689 0.010607 0.018887 -0.026821 -P 8.78099 5.84689 0.01469 0.010607 -0.026821 0.018887 -P 5.84689 0.01469 8.78099 -0.026821 0.018887 0.010607 -P 5.84689 8.78099 0.01469 -0.026821 0.010607 0.018887 -P 8.75625 5.79307 5.79307 0.004111 0.028176 0.028176 -P 5.79307 8.75625 5.79307 0.028176 0.004111 0.028176 -P 5.79307 5.79307 8.75625 0.028176 0.028176 0.004111 -P 2.92771 8.78407 8.78407 0.000652 0.010483 0.010483 -P 8.78407 2.92771 8.78407 0.010483 0.000652 0.010483 -P 8.78407 8.78407 2.92771 0.010483 0.010483 0.000652 -P 2.94232 0.0098 0.0098 0.012291 0.003273 0.003273 -P 0.0098 2.94232 0.0098 0.003273 0.012291 0.003273 -P 0.0098 0.0098 2.94232 0.003273 0.003273 0.012291 -P 2.92462 11.70722 5.86246 -0.00593 -0.000827 0.011571 -P 11.70722 2.92462 5.86246 -0.000827 -0.00593 0.011571 -P 2.92462 5.86246 11.70722 -0.00593 0.011571 -0.000827 -P 11.70722 5.86246 2.92462 -0.000827 0.011571 -0.00593 -P 5.86246 2.92462 11.70722 0.011571 -0.00593 -0.000827 -P 5.86246 11.70722 2.92462 0.011571 -0.000827 -0.00593 -P 2.91836 5.847 5.847 -0.005496 0.007799 0.007799 -P 5.847 2.91836 5.847 0.007799 -0.005496 0.007799 -P 5.847 5.847 2.91836 0.007799 0.007799 -0.005496 -P 2.93697 2.93697 8.77003 0.002023 0.002023 0.027797 -P 2.93697 8.77003 2.93697 0.002023 0.027797 0.002023 -P 8.77003 2.93697 2.93697 0.027797 0.002023 0.002023 -P 2.92826 2.92826 2.92826 0.003796 0.003796 0.003796 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33365181 stress="-1.9827 0.78198 0.78198 0.78198 -1.9827 0.78198 0.78198 0.78198 -1.9827" pbc="T T T" -In 8.80967 8.80967 8.80967 -0.019087 -0.019087 -0.019087 -In 10.35181 10.35181 10.35181 -0.002877 -0.002877 -0.002877 -In 10.2881 7.20345 7.20345 0.010937 0.024931 0.024931 -In 7.20345 10.2881 7.20345 0.024931 0.010937 0.024931 -In 7.20345 7.20345 10.2881 0.024931 0.024931 0.010937 -In 1.45458 10.25099 7.3362 0.011822 -0.01905 -0.008141 -In 1.45458 7.3362 10.25099 0.011822 -0.008141 -0.01905 -In 10.25099 1.45458 7.3362 -0.01905 0.011822 -0.008141 -In 10.25099 7.3362 1.45458 -0.01905 -0.008141 0.011822 -In 7.3362 1.45458 10.25099 -0.008141 0.011822 -0.01905 -In 7.3362 10.25099 1.45458 -0.008141 -0.01905 0.011822 -In 10.2463 10.2463 4.39582 -0.006764 -0.006764 -0.003345 -In 10.2463 4.39582 10.2463 -0.006764 -0.003345 -0.006764 -In 4.39582 10.2463 10.2463 -0.003345 -0.006764 -0.006764 -In 7.31409 7.31409 4.36992 -0.003858 -0.003858 -0.006408 -In 7.31409 4.36992 7.31409 -0.003858 -0.006408 -0.003858 -In 4.36992 7.31409 7.31409 -0.006408 -0.003858 -0.003858 -In 1.50649 1.50649 10.26921 -0.011841 -0.011841 -0.030597 -In 1.50649 10.26921 1.50649 -0.011841 -0.030597 -0.011841 -In 10.26921 1.50649 1.50649 -0.030597 -0.011841 -0.011841 -In 1.46594 7.31726 4.38745 0.046501 0.013113 -0.035744 -In 1.46594 4.38745 7.31726 0.046501 -0.035744 0.013113 -In 7.31726 1.46594 4.38745 0.013113 0.046501 -0.035744 -In 4.38745 1.46594 7.31726 -0.035744 0.046501 0.013113 -In 7.31726 4.38745 1.46594 0.013113 -0.035744 0.046501 -In 4.38745 7.31726 1.46594 -0.035744 0.013113 0.046501 -In 10.26589 4.36727 4.36727 -0.011388 0.010117 0.010117 -In 4.36727 10.26589 4.36727 0.010117 -0.011388 0.010117 -In 4.36727 4.36727 10.26589 0.010117 0.010117 -0.011388 -In 1.47087 1.47087 4.4031 -0.004234 -0.004234 0.008694 -In 1.47087 4.4031 1.47087 -0.004234 0.008694 -0.004234 -In 4.4031 1.47087 1.47087 0.008694 -0.004234 -0.004234 -In 4.38978 4.38978 4.38978 -0.000994 -0.000994 -0.000994 -P 0.05624 0.05624 8.80854 -0.006984 -0.006984 -0.033534 -P 0.05624 8.80854 0.05624 -0.006984 -0.033534 -0.006984 -P 8.80854 0.05624 0.05624 -0.033534 -0.006984 -0.006984 -P 0.01618 8.7805 5.84494 0.01644 0.033206 -0.02517 -P 0.01618 5.84494 8.7805 0.01644 -0.02517 0.033206 -P 8.7805 0.01618 5.84494 0.033206 0.01644 -0.02517 -P 8.7805 5.84494 0.01618 0.033206 -0.02517 0.01644 -P 5.84494 0.01618 8.7805 -0.02517 0.01644 0.033206 -P 5.84494 8.7805 0.01618 -0.02517 0.033206 0.01644 -P 8.75466 5.79551 5.79551 0.040952 0.022584 0.022584 -P 5.79551 8.75466 5.79551 0.022584 0.040952 0.022584 -P 5.79551 5.79551 8.75466 0.022584 0.022584 0.040952 -P 2.92779 8.78478 8.78478 -0.000886 0.006836 0.006836 -P 8.78478 2.92779 8.78478 0.006836 -0.000886 0.006836 -P 8.78478 8.78478 2.92779 0.006836 0.006836 -0.000886 -P 2.94258 0.0095 0.0095 0.018793 0.005327 0.005327 -P 0.0095 2.94258 0.0095 0.005327 0.018793 0.005327 -P 0.0095 0.0095 2.94258 0.005327 0.005327 0.018793 -P 2.92346 0.00061 5.86503 0.010339 -0.017876 -0.022103 -P 0.00061 2.92346 5.86503 -0.017876 0.010339 -0.022103 -P 2.92346 5.86503 0.00061 0.010339 -0.022103 -0.017876 -P 0.00061 5.86503 2.92346 -0.017876 -0.022103 0.010339 -P 5.86503 2.92346 0.00061 -0.022103 0.010339 -0.017876 -P 5.86503 0.00061 2.92346 -0.022103 -0.017876 0.010339 -P 2.91806 5.84715 5.84715 -0.017562 0.004608 0.004608 -P 5.84715 2.91806 5.84715 0.004608 -0.017562 0.004608 -P 5.84715 5.84715 2.91806 0.004608 0.004608 -0.017562 -P 2.93713 2.93713 8.77239 -0.023885 -0.023885 0.005042 -P 2.93713 8.77239 2.93713 -0.023885 0.005042 -0.023885 -P 8.77239 2.93713 2.93713 0.005042 -0.023885 -0.023885 -P 2.92818 2.92818 2.92818 0.001915 0.001915 0.001915 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33705185 stress="-1.97207 0.76126 0.76126 0.76126 -1.97207 0.76126 0.76126 0.76126 -1.97207" pbc="T T T" -In 8.80861 8.80861 8.80861 -0.017225 -0.017225 -0.017225 -In 10.35296 10.35296 10.35296 -0.008294 -0.008294 -0.008294 -In 10.29294 7.20449 7.20449 0.010735 0.031067 0.031067 -In 7.20449 10.29294 7.20449 0.031067 0.010735 0.031067 -In 7.20449 7.20449 10.29294 0.031067 0.031067 0.010735 -In 1.45549 10.24895 7.33495 0.012837 -0.004439 -0.00754 -In 1.45549 7.33495 10.24895 0.012837 -0.00754 -0.004439 -In 10.24895 1.45549 7.33495 -0.004439 0.012837 -0.00754 -In 10.24895 7.33495 1.45549 -0.004439 -0.00754 0.012837 -In 7.33495 1.45549 10.24895 -0.00754 0.012837 -0.004439 -In 7.33495 10.24895 1.45549 -0.00754 -0.004439 0.012837 -In 10.24586 10.24586 4.39598 0.000899 0.000899 -0.01002 -In 10.24586 4.39598 10.24586 0.000899 -0.01002 0.000899 -In 4.39598 10.24586 10.24586 -0.01002 0.000899 0.000899 -In 7.31392 7.31392 4.36907 -0.000651 -0.000651 0.008319 -In 7.31392 4.36907 7.31392 -0.000651 0.008319 -0.000651 -In 4.36907 7.31392 7.31392 0.008319 -0.000651 -0.000651 -In 1.50466 1.50466 10.26816 -0.015305 -0.015305 -0.01482 -In 1.50466 10.26816 1.50466 -0.015305 -0.01482 -0.015305 -In 10.26816 1.50466 1.50466 -0.01482 -0.015305 -0.015305 -In 1.46794 7.31843 4.38547 0.026202 0.002403 -0.02976 -In 1.46794 4.38547 7.31843 0.026202 -0.02976 0.002403 -In 7.31843 1.46794 4.38547 0.002403 0.026202 -0.02976 -In 4.38547 1.46794 7.31843 -0.02976 0.026202 0.002403 -In 7.31843 4.38547 1.46794 0.002403 -0.02976 0.026202 -In 4.38547 7.31843 1.46794 -0.02976 0.002403 0.026202 -In 10.26436 4.3677 4.3677 -0.008821 0.010743 0.010743 -In 4.3677 10.26436 4.3677 0.010743 -0.008821 0.010743 -In 4.3677 4.3677 10.26436 0.010743 0.010743 -0.008821 -In 1.4708 1.4708 4.40368 -0.00142 -0.00142 0.009356 -In 1.4708 4.40368 1.4708 -0.00142 0.009356 -0.00142 -In 4.40368 1.4708 1.4708 0.009356 -0.00142 -0.00142 -In 4.38947 4.38947 4.38947 0.00565 0.00565 0.00565 -P 0.05552 0.05552 8.80469 -0.010553 -0.010553 -0.01931 -P 0.05552 8.80469 0.05552 -0.010553 -0.01931 -0.010553 -P 8.80469 0.05552 0.05552 -0.01931 -0.010553 -0.010553 -P 0.01775 8.7825 5.84263 0.016039 0.009364 -0.021459 -P 0.01775 5.84263 8.7825 0.016039 -0.021459 0.009364 -P 8.7825 0.01775 5.84263 0.009364 0.016039 -0.021459 -P 8.7825 5.84263 0.01775 0.009364 -0.021459 0.016039 -P 5.84263 0.01775 8.7825 -0.021459 0.016039 0.009364 -P 5.84263 8.7825 0.01775 -0.021459 0.009364 0.016039 -P 8.7568 5.7978 5.7978 0.026705 0.015935 0.015935 -P 5.7978 8.7568 5.7978 0.015935 0.026705 0.015935 -P 5.7978 5.7978 8.7568 0.015935 0.015935 0.026705 -P 2.92775 8.78547 8.78547 0.001576 -0.00112 -0.00112 -P 8.78547 2.92775 8.78547 -0.00112 0.001576 -0.00112 -P 8.78547 8.78547 2.92775 -0.00112 -0.00112 0.001576 -P 2.9439 0.00974 0.00974 -0.000599 -0.000337 -0.000337 -P 0.00974 2.9439 0.00974 -0.000337 -0.000599 -0.000337 -P 0.00974 0.00974 2.9439 -0.000337 -0.000337 -0.000599 -P 2.92374 -0.00024 5.86445 0.01383 -0.010081 -0.015339 -P -0.00024 2.92374 5.86445 -0.010081 0.01383 -0.015339 -P 2.92374 5.86445 -0.00024 0.01383 -0.015339 -0.010081 -P -0.00024 5.86445 2.92374 -0.010081 -0.015339 0.01383 -P 5.86445 2.92374 -0.00024 -0.015339 0.01383 -0.010081 -P 5.86445 -0.00024 2.92374 -0.015339 -0.010081 0.01383 -P 2.91681 5.84751 5.84751 -0.006653 -0.000166 -0.000166 -P 5.84751 2.91681 5.84751 -0.000166 -0.006653 -0.000166 -P 5.84751 5.84751 2.91681 -0.000166 -0.000166 -0.006653 -P 2.93562 2.93562 8.77352 -0.013741 -0.013741 0.009746 -P 2.93562 8.77352 2.93562 -0.013741 0.009746 -0.013741 -P 8.77352 2.93562 2.93562 0.009746 -0.013741 -0.013741 -P 2.92828 2.92828 2.92828 -0.001159 -0.001159 -0.001159 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33914773 stress="-1.9578 0.72517 0.72517 0.72517 -1.9578 0.72517 0.72517 0.72517 -1.9578" pbc="T T T" -In 8.80663 8.80663 8.80663 -0.014613 -0.014613 -0.014613 -In 10.35509 10.35509 10.35509 -0.017573 -0.017573 -0.017573 -In 10.30195 7.20642 7.20642 0.009895 0.042785 0.042785 -In 7.20642 10.30195 7.20642 0.042785 0.009895 0.042785 -In 7.20642 7.20642 10.30195 0.042785 0.042785 0.009895 -In 1.45718 10.24515 7.33261 0.014861 0.022869 -0.006204 -In 1.45718 7.33261 10.24515 0.014861 -0.006204 0.022869 -In 10.24515 1.45718 7.33261 0.022869 0.014861 -0.006204 -In 10.24515 7.33261 1.45718 0.022869 -0.006204 0.014861 -In 7.33261 1.45718 10.24515 -0.006204 0.014861 0.022869 -In 7.33261 10.24515 1.45718 -0.006204 0.022869 0.014861 -In 10.24505 10.24505 4.39629 0.015105 0.015105 -0.022395 -In 10.24505 4.39629 10.24505 0.015105 -0.022395 0.015105 -In 4.39629 10.24505 10.24505 -0.022395 0.015105 0.015105 -In 7.31361 7.31361 4.3675 0.005431 0.005431 0.035713 -In 7.31361 4.3675 7.31361 0.005431 0.035713 0.005431 -In 4.3675 7.31361 7.31361 0.035713 0.005431 0.005431 -In 1.50125 1.50125 10.2662 -0.021716 -0.021716 0.014599 -In 1.50125 10.2662 1.50125 -0.021716 0.014599 -0.021716 -In 10.2662 1.50125 1.50125 0.014599 -0.021716 -0.021716 -In 1.47168 7.32062 4.38178 -0.011707 -0.01778 -0.018377 -In 1.47168 4.38178 7.32062 -0.011707 -0.018377 -0.01778 -In 7.32062 1.47168 4.38178 -0.01778 -0.011707 -0.018377 -In 4.38178 1.47168 7.32062 -0.018377 -0.011707 -0.01778 -In 7.32062 4.38178 1.47168 -0.01778 -0.018377 -0.011707 -In 4.38178 7.32062 1.47168 -0.018377 -0.01778 -0.011707 -In 10.26153 4.36851 4.36851 -0.003991 0.011952 0.011952 -In 4.36851 10.26153 4.36851 0.011952 -0.003991 0.011952 -In 4.36851 4.36851 10.26153 0.011952 0.011952 -0.003991 -In 1.47069 1.47069 4.40476 0.003841 0.003841 0.010611 -In 1.47069 4.40476 1.47069 0.003841 0.010611 0.003841 -In 4.40476 1.47069 1.47069 0.010611 0.003841 0.003841 -In 4.38888 4.38888 4.38888 0.017937 0.017937 0.017937 -P 0.05419 0.05419 8.79751 -0.017306 -0.017306 0.00717 -P 0.05419 8.79751 0.05419 -0.017306 0.00717 -0.017306 -P 8.79751 0.05419 0.05419 0.00717 -0.017306 -0.017306 -P 0.02069 8.78622 5.83834 0.015244 -0.035218 -0.014586 -P 0.02069 5.83834 8.78622 0.015244 -0.014586 -0.035218 -P 8.78622 0.02069 5.83834 -0.035218 0.015244 -0.014586 -P 8.78622 5.83834 0.02069 -0.035218 -0.014586 0.015244 -P 5.83834 0.02069 8.78622 -0.014586 0.015244 -0.035218 -P 5.83834 8.78622 0.02069 -0.014586 -0.035218 0.015244 -P 8.76079 5.80209 5.80209 0.000116 0.003464 0.003464 -P 5.80209 8.76079 5.80209 0.003464 0.000116 0.003464 -P 5.80209 5.80209 8.76079 0.003464 0.003464 0.000116 -P 2.92769 8.78675 8.78675 0.006042 -0.015908 -0.015908 -P 8.78675 2.92769 8.78675 -0.015908 0.006042 -0.015908 -P 8.78675 8.78675 2.92769 -0.015908 -0.015908 0.006042 -P 2.94635 0.0102 0.0102 -0.036767 -0.011008 -0.011008 -P 0.0102 2.94635 0.0102 -0.011008 -0.036767 -0.011008 -P 0.0102 0.0102 2.94635 -0.011008 -0.011008 -0.036767 -P 2.92427 -0.00184 5.86338 0.020249 0.004516 -0.002728 -P -0.00184 2.92427 5.86338 0.004516 0.020249 -0.002728 -P 2.92427 5.86338 -0.00184 0.020249 -0.002728 0.004516 -P -0.00184 5.86338 2.92427 0.004516 -0.002728 0.020249 -P 5.86338 2.92427 -0.00184 -0.002728 0.020249 0.004516 -P 5.86338 -0.00184 2.92427 -0.002728 0.004516 0.020249 -P 2.91448 5.84816 5.84816 0.013479 -0.009011 -0.009011 -P 5.84816 2.91448 5.84816 -0.009011 0.013479 -0.009011 -P 5.84816 5.84816 2.91448 -0.009011 -0.009011 0.013479 -P 2.93282 2.93282 8.77562 0.00512 0.00512 0.018895 -P 2.93282 8.77562 2.93282 0.00512 0.018895 0.00512 -P 8.77562 2.93282 2.93282 0.018895 0.00512 0.00512 -P 2.92846 2.92846 2.92846 -0.006894 -0.006894 -0.006894 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34217797 stress="-1.94172 0.54177 0.54177 0.54177 -1.94172 0.54177 0.54177 0.54177 -1.94172" pbc="T T T" -In 8.80466 8.80466 8.80466 -0.009901 -0.009901 -0.009901 -In 10.35488 10.35488 10.35488 -0.018504 -0.018504 -0.018504 -In 10.30694 7.21033 7.21033 0.006853 0.025928 0.025928 -In 7.21033 10.30694 7.21033 0.025928 0.006853 0.025928 -In 7.21033 7.21033 10.30694 0.025928 0.025928 0.006853 -In 1.45902 10.24494 7.33106 0.008422 0.014113 -0.009179 -In 1.45902 7.33106 10.24494 0.008422 -0.009179 0.014113 -In 10.24494 1.45902 7.33106 0.014113 0.008422 -0.009179 -In 10.24494 7.33106 1.45902 0.014113 -0.009179 0.008422 -In 7.33106 1.45902 10.24494 -0.009179 0.008422 0.014113 -In 7.33106 10.24494 1.45902 -0.009179 0.014113 0.008422 -In 10.24572 10.24572 4.39487 0.007608 0.007608 -0.011543 -In 10.24572 4.39487 10.24572 0.007608 -0.011543 0.007608 -In 4.39487 10.24572 10.24572 -0.011543 0.007608 0.007608 -In 7.31383 7.31383 4.36924 -0.000385 -0.000385 0.03091 -In 7.31383 4.36924 7.31383 -0.000385 0.03091 -0.000385 -In 4.36924 7.31383 7.31383 0.03091 -0.000385 -0.000385 -In 1.49811 1.49811 10.26629 -0.013686 -0.013686 0.009147 -In 1.49811 10.26629 1.49811 -0.013686 0.009147 -0.013686 -In 10.26629 1.49811 1.49811 0.009147 -0.013686 -0.013686 -In 1.47264 7.32042 4.37874 -0.003935 -0.020645 -0.004387 -In 1.47264 4.37874 7.32042 -0.003935 -0.004387 -0.020645 -In 7.32042 1.47264 4.37874 -0.020645 -0.003935 -0.004387 -In 4.37874 1.47264 7.32042 -0.004387 -0.003935 -0.020645 -In 7.32042 4.37874 1.47264 -0.020645 -0.004387 -0.003935 -In 4.37874 7.32042 1.47264 -0.004387 -0.020645 -0.003935 -In 10.2599 4.36973 4.36973 -0.004964 0.010211 0.010211 -In 4.36973 10.2599 4.36973 0.010211 -0.004964 0.010211 -In 4.36973 4.36973 10.2599 0.010211 0.010211 -0.004964 -In 1.4709 1.4709 4.40601 -0.001237 -0.001237 -0.003326 -In 1.4709 4.40601 1.4709 -0.001237 -0.003326 -0.001237 -In 4.40601 1.4709 1.4709 -0.003326 -0.001237 -0.001237 -In 4.38985 4.38985 4.38985 0.008698 0.008698 0.008698 -P 0.05235 0.05235 8.7946 -0.016927 -0.016927 0.008792 -P 0.05235 8.7946 0.05235 -0.016927 0.008792 -0.016927 -P 8.7946 0.05235 0.05235 0.008792 -0.016927 -0.016927 -P 0.02315 8.78554 5.83528 0.011562 -0.022242 -0.007789 -P 0.02315 5.83528 8.78554 0.011562 -0.007789 -0.022242 -P 8.78554 0.02315 5.83528 -0.022242 0.011562 -0.007789 -P 8.78554 5.83528 0.02315 -0.022242 -0.007789 0.011562 -P 5.83528 0.02315 8.78554 -0.007789 0.011562 -0.022242 -P 5.83528 8.78554 0.02315 -0.007789 -0.022242 0.011562 -P 8.76269 5.80437 5.80437 0.002863 0.012239 0.012239 -P 5.80437 8.76269 5.80437 0.012239 0.002863 0.012239 -P 5.80437 5.80437 8.76269 0.012239 0.012239 0.002863 -P 2.92809 8.78625 8.78625 0.005122 -0.012749 -0.012749 -P 8.78625 2.92809 8.78625 -0.012749 0.005122 -0.012749 -P 8.78625 8.78625 2.92809 -0.012749 -0.012749 0.005122 -P 2.94495 0.00965 0.00965 -0.029606 -0.001062 -0.001062 -P 0.00965 2.94495 0.00965 -0.001062 -0.029606 -0.001062 -P 0.00965 0.00965 2.94495 -0.001062 -0.001062 -0.029606 -P 2.92593 -0.00229 5.86268 0.006993 0.007673 -0.004877 -P -0.00229 2.92593 5.86268 0.007673 0.006993 -0.004877 -P 2.92593 5.86268 -0.00229 0.006993 -0.004877 0.007673 -P -0.00229 5.86268 2.92593 0.007673 -0.004877 0.006993 -P 5.86268 2.92593 -0.00229 -0.004877 0.006993 0.007673 -P 5.86268 -0.00229 2.92593 -0.004877 0.007673 0.006993 -P 2.91432 5.84785 5.84785 0.015264 -0.001463 -0.001463 -P 5.84785 2.91432 5.84785 -0.001463 0.015264 -0.001463 -P 5.84785 5.84785 2.91432 -0.001463 -0.001463 0.015264 -P 2.93184 2.93184 8.77794 0.002234 0.002234 0.017249 -P 2.93184 8.77794 2.93184 0.002234 0.017249 0.002234 -P 8.77794 2.93184 2.93184 0.017249 0.002234 0.002234 -P 2.92807 2.92807 2.92807 0.000105 0.000105 0.000105 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34429465 stress="-1.91812 0.15143 0.15143 0.15143 -1.91812 0.15143 0.15143 0.15143 -1.91812" pbc="T T T" -In 8.80041 8.80041 8.80041 -0.001141 -0.001141 -0.001141 -In 10.35442 10.35442 10.35442 -0.01961 -0.01961 -0.01961 -In 10.31772 7.21879 7.21879 0.001566 -0.009739 -0.009739 -In 7.21879 10.31772 7.21879 -0.009739 0.001566 -0.009739 -In 7.21879 7.21879 10.31772 -0.009739 -0.009739 0.001566 -In 1.463 10.24448 7.32772 -0.005478 -0.004856 -0.015405 -In 1.463 7.32772 10.24448 -0.005478 -0.015405 -0.004856 -In 10.24448 1.463 7.32772 -0.004856 -0.005478 -0.015405 -In 10.24448 7.32772 1.463 -0.004856 -0.015405 -0.005478 -In 7.32772 1.463 10.24448 -0.015405 -0.005478 -0.004856 -In 7.32772 10.24448 1.463 -0.015405 -0.004856 -0.005478 -In 10.24716 10.24716 4.39179 -0.008546 -0.008546 0.011851 -In 10.24716 4.39179 10.24716 -0.008546 0.011851 -0.008546 -In 4.39179 10.24716 10.24716 0.011851 -0.008546 -0.008546 -In 7.31433 7.31433 4.37302 -0.012725 -0.012725 0.020671 -In 7.31433 4.37302 7.31433 -0.012725 0.020671 -0.012725 -In 4.37302 7.31433 7.31433 0.020671 -0.012725 -0.012725 -In 1.49131 1.49131 10.26648 0.00358 0.00358 -0.002787 -In 1.49131 10.26648 1.49131 0.00358 -0.002787 0.00358 -In 10.26648 1.49131 1.49131 -0.002787 0.00358 0.00358 -In 1.47472 7.31998 4.37215 0.013084 -0.026573 0.025142 -In 1.47472 4.37215 7.31998 0.013084 0.025142 -0.026573 -In 7.31998 1.47472 4.37215 -0.026573 0.013084 0.025142 -In 4.37215 1.47472 7.31998 0.025142 0.013084 -0.026573 -In 7.31998 4.37215 1.47472 -0.026573 0.025142 0.013084 -In 4.37215 7.31998 1.47472 0.025142 -0.026573 0.013084 -In 10.25637 4.37237 4.37237 -0.007261 0.006376 0.006376 -In 4.37237 10.25637 4.37237 0.006376 -0.007261 0.006376 -In 4.37237 4.37237 10.25637 0.006376 0.006376 -0.007261 -In 1.47137 1.47137 4.40873 -0.011865 -0.011865 -0.033041 -In 1.47137 4.40873 1.47137 -0.011865 -0.033041 -0.011865 -In 4.40873 1.47137 1.47137 -0.033041 -0.011865 -0.011865 -In 4.39196 4.39196 4.39196 -0.010932 -0.010932 -0.010932 -P 0.04837 0.04837 8.78828 -0.016306 -0.016306 0.012218 -P 0.04837 8.78828 0.04837 -0.016306 0.012218 -0.016306 -P 8.78828 0.04837 0.04837 0.012218 -0.016306 -0.016306 -P 0.02849 8.78406 5.82865 0.003064 0.005483 0.00745 -P 0.02849 5.82865 8.78406 0.003064 0.00745 0.005483 -P 8.78406 0.02849 5.82865 0.005483 0.003064 0.00745 -P 8.78406 5.82865 0.02849 0.005483 0.00745 0.003064 -P 5.82865 0.02849 8.78406 0.00745 0.003064 0.005483 -P 5.82865 8.78406 0.02849 0.00745 0.005483 0.003064 -P 8.76682 5.8093 5.8093 0.007915 0.030653 0.030653 -P 5.8093 8.76682 5.8093 0.030653 0.007915 0.030653 -P 5.8093 5.8093 8.76682 0.030653 0.030653 0.007915 -P 2.92894 8.78516 8.78516 0.003217 -0.005854 -0.005854 -P 8.78516 2.92894 8.78516 -0.005854 0.003217 -0.005854 -P 8.78516 8.78516 2.92894 -0.005854 -0.005854 0.003217 -P 2.94191 0.00845 0.00845 -0.014494 0.020257 0.020257 -P 0.00845 2.94191 0.00845 0.020257 -0.014494 0.020257 -P 0.00845 0.00845 2.94191 0.020257 0.020257 -0.014494 -P 2.92954 -0.00325 5.86116 -0.021629 0.014637 -0.009528 -P -0.00325 2.92954 5.86116 0.014637 -0.021629 -0.009528 -P 2.92954 5.86116 -0.00325 -0.021629 -0.009528 0.014637 -P -0.00325 5.86116 2.92954 0.014637 -0.009528 -0.021629 -P 5.86116 2.92954 -0.00325 -0.009528 -0.021629 0.014637 -P 5.86116 -0.00325 2.92954 -0.009528 0.014637 -0.021629 -P 2.91396 5.84716 5.84716 0.019154 0.014674 0.014674 -P 5.84716 2.91396 5.84716 0.014674 0.019154 0.014674 -P 5.84716 5.84716 2.91396 0.014674 0.014674 0.019154 -P 2.92972 2.92972 8.78296 -0.003901 -0.003901 0.013706 -P 2.92972 8.78296 2.92972 -0.003901 0.013706 -0.003901 -P 8.78296 2.92972 2.92972 0.013706 -0.003901 -0.003901 -P 2.92721 2.92721 2.92721 0.01498 0.01498 0.01498 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.26407431 stress="-2.84736 1.03492 0.15238 1.03492 -2.84736 0.15238 0.15238 0.15238 -0.0242" pbc="T T T" -In 8.78064 8.78064 8.78064 0.003069 0.003069 0.008639 -In 10.27178 10.27178 10.40133 0.2364 0.2364 0.152113 -In 10.27178 7.28949 7.15995 0.234207 -0.242101 -0.171071 -In 7.28949 10.27178 7.15995 -0.242101 0.234207 -0.171071 -In 7.28949 7.28949 10.40133 -0.236163 -0.236163 0.153598 -In 1.45219 10.24082 7.32601 -0.001194 0.011882 -0.008216 -In 1.45219 7.32046 10.23526 0.00088 -0.010729 -0.003519 -In 10.24082 1.45219 7.32601 0.011882 -0.001194 -0.008216 -In 10.25442 7.30686 1.48882 -0.017073 0.012822 -0.029963 -In 7.32046 1.45219 10.23526 -0.010729 0.00088 -0.003519 -In 7.30686 10.25442 1.48882 0.012822 -0.017073 -0.029963 -In 10.25442 10.25442 4.36494 -0.066068 -0.066068 0.13809 -In 10.24082 4.40157 10.23526 0.032118 -0.031161 0.024159 -In 4.40157 10.24082 10.23526 -0.031161 0.032118 0.024159 -In 7.30686 7.30686 4.36494 0.062495 0.062495 0.136817 -In 7.32046 4.40157 7.32601 -0.036171 -0.030276 -0.035112 -In 4.40157 7.32046 7.32601 -0.030276 -0.036171 -0.035112 -In 1.46521 1.46521 10.24406 -0.00835 -0.00835 -0.00909 -In 1.50182 10.25168 1.50756 -0.02546 0.025533 -0.070227 -In 10.25168 1.50182 1.50756 0.025533 -0.02546 -0.070227 -In 1.50182 7.3096 4.3462 -0.096362 -0.114478 0.275446 -In 1.46521 4.38855 7.31722 -0.015935 0.028138 -0.017404 -In 7.3096 1.50182 4.3462 -0.114478 -0.096362 0.275446 -In 4.38855 1.46521 7.31722 0.028138 -0.015935 -0.017404 -In 7.3096 4.35194 1.50756 -0.180846 0.15212 -0.207571 -In 4.35194 7.3096 1.50756 0.15212 -0.180846 -0.207571 -In 10.25168 4.35194 4.3462 0.200144 0.163033 0.365805 -In 4.35194 10.25168 4.3462 0.163033 0.200144 0.365805 -In 4.38855 4.38855 10.24406 0.031505 0.031505 -3.5e-5 -In 1.46411 1.46411 4.39246 0.061251 0.061251 0.086535 -In 1.46411 4.38965 1.4613 0.02207 0.007316 -0.02869 -In 4.38965 1.46411 1.4613 0.007316 0.02207 -0.02869 -In 4.38965 4.38965 4.39246 -0.03882 -0.03882 0.071587 -P 11.69226 11.69226 8.80534 0.009877 0.009877 0.035257 -P 0.05343 8.77119 0.06886 -0.025428 -0.004981 0.002103 -P 8.77119 0.05343 0.06886 -0.004981 -0.025428 0.002103 -P 0.05343 8.79009 5.78489 -0.039302 0.000736 0.027424 -P 11.69226 5.86902 8.75593 0.006533 -0.006263 -0.017496 -P 8.79009 0.05343 5.78489 0.000736 -0.039302 0.027424 -P 8.79009 5.80033 0.06886 0.003785 0.035815 -0.012987 -P 5.86902 11.69226 8.75593 -0.006263 0.006533 -0.017496 -P 5.80033 8.79009 0.06886 0.035815 0.003785 -0.012987 -P 8.77119 5.80033 5.78489 0.003008 0.052924 0.042883 -P 5.80033 8.77119 5.78489 0.052924 0.003008 0.042883 -P 5.86902 5.86902 8.80534 -0.009165 -0.009165 0.03034 -P 2.92556 8.78064 8.78064 0.009923 0.000445 0.003647 -P 8.78064 2.92556 8.78064 0.000445 0.009923 0.003647 -P 8.78064 8.78064 2.93262 0.001153 0.001153 -0.057267 -P 2.92886 0.00192 0.00252 0.026786 -0.050904 -0.047424 -P 0.00192 2.92886 0.00252 -0.050904 0.026786 -0.047424 -P 0.00719 0.00719 2.93893 0.064082 0.064082 -0.171872 -P 2.92105 11.70599 5.86019 0.01507 -0.01222 -0.021962 -P 11.70599 2.92105 5.86019 -0.01222 0.01507 -0.021962 -P 2.92105 5.85529 11.70109 0.012882 0.019114 0.043285 -P 0.01114 5.84262 2.94489 0.028825 -0.014705 -0.127795 -P 5.85529 2.92105 11.70109 0.019114 0.012882 0.043285 -P 5.84262 0.01114 2.94489 -0.014705 0.028825 -0.127795 -P 2.92886 5.85183 5.85124 0.016296 0.035043 0.076092 -P 5.85183 2.92886 5.85124 0.035043 0.016296 0.076092 -P 5.84657 5.84657 2.93893 -0.067119 -0.067119 -0.195644 -P 2.92997 2.92997 8.77931 -0.030592 -0.030592 0.022066 -P 2.95155 8.7723 2.95168 -0.269645 0.081157 -0.269769 -P 8.7723 2.95155 2.95168 0.081157 -0.269645 -0.269769 -P 2.92982 2.92982 2.92483 -0.026929 -0.026929 0.015592 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34902465 stress="-2.50359 0.02338 0.0218 0.02338 -2.50359 0.0218 0.0218 0.0218 -0.92991" pbc="T T T" -In 8.78258 8.78258 8.78436 -0.002461 -0.002461 -0.007266 -In 10.31326 10.31326 10.39376 0.010421 0.010421 -0.012999 -In 10.31275 7.24882 7.17437 0.008889 -0.007541 0.009282 -In 7.24882 10.31275 7.17437 -0.007541 0.008889 0.009282 -In 7.24904 7.24904 10.39042 -0.009825 -0.009825 -0.00987 -In 1.45596 10.24373 7.32944 0.000749 -0.006952 -0.004036 -In 1.45659 7.31852 10.23552 -0.00147 0.005792 0.000883 -In 10.24373 1.45596 7.32944 -0.006952 0.000749 -0.004036 -In 10.25394 7.30753 1.4853 -0.008182 0.00816 -0.003534 -In 7.31852 1.45659 10.23552 0.005792 -0.00147 0.000883 -In 7.30753 10.25394 1.4853 0.00816 -0.008182 -0.003534 -In 10.25354 10.25354 4.37139 -0.005479 -0.005479 0.002583 -In 10.24282 4.39686 10.23509 -0.004368 0.001245 0.002443 -In 4.39686 10.24282 10.23509 0.001245 -0.004368 0.002443 -In 7.30794 7.30794 4.37073 0.005983 0.005983 0.004994 -In 7.31813 4.39737 7.32956 0.004797 0.000292 -0.005667 -In 4.39737 7.31813 7.32956 0.000292 0.004797 -0.005667 -In 1.47225 1.47225 10.24307 0.000778 0.000778 0.005781 -In 1.49496 10.25968 1.48021 -0.005069 -0.00851 0.009227 -In 10.25968 1.49496 1.48021 -0.00851 -0.005069 0.009227 -In 1.49549 7.30222 4.37666 -0.005323 0.009406 -0.00108 -In 1.47301 4.38024 7.32379 0.000291 0.002298 -0.010158 -In 7.30222 1.49549 4.37666 0.009406 -0.005323 -0.00108 -In 4.38024 1.47301 7.32379 0.002298 0.000291 -0.010158 -In 7.30252 4.35911 1.47924 0.007408 0.008439 0.008051 -In 4.35911 7.30252 1.47924 0.008439 0.007408 0.008051 -In 10.26017 4.36044 4.37716 -0.008409 0.005904 -0.000626 -In 4.36044 10.26017 4.37716 0.005904 -0.008409 -0.000626 -In 4.38086 4.38086 10.24202 0.001803 0.001803 0.005802 -In 1.46784 1.46784 4.40179 0.000501 0.000501 -0.01924 -In 1.46738 4.38682 1.45409 0.002405 -0.004051 0.020746 -In 4.38682 1.46738 1.45409 -0.004051 0.002405 0.020746 -In 4.38619 4.38619 4.40123 -0.001217 -0.001217 -0.016389 -P 0.00551 0.00551 8.80202 0.005155 0.005155 -0.013481 -P 0.04707 8.76889 0.05684 -0.009426 -0.00357 -0.003414 -P 8.76889 0.04707 0.05684 -0.00357 -0.009426 -0.003414 -P 0.0463 8.79269 5.80091 -0.009021 -0.001356 0.00424 -P 0.006 5.84788 8.76473 0.003645 -0.00433 0.006172 -P 8.79269 0.0463 5.80091 -0.001356 -0.009021 0.00424 -P 8.79285 5.80795 0.05527 0.001088 0.008248 -0.001339 -P 5.84788 0.006 8.76473 -0.00433 0.003645 0.006172 -P 5.80795 8.79285 0.05527 0.008248 0.001088 -0.001339 -P 8.76864 5.80816 5.80145 0.000189 0.008325 0.002037 -P 5.80816 8.76864 5.80145 0.008325 0.000189 0.002037 -P 5.84823 5.84823 8.80107 -0.006889 -0.006889 -0.01033 -P 2.92654 8.78068 8.78204 0.00019 0.000769 -0.001006 -P 8.78068 2.92654 8.78204 0.000769 0.00019 -0.001006 -P 8.78095 8.78095 2.92771 -0.00125 -0.00125 0.001722 -P 2.93209 0.00329 -0.01176 0.010021 -0.002365 0.014345 -P 0.00329 2.93209 -0.01176 -0.002365 0.010021 0.014345 -P 0.01527 0.01527 2.91884 -0.007818 -0.007818 0.014842 -P 2.92175 0.00399 5.86901 -0.007076 -0.004201 -0.014404 -P 0.00399 2.92175 5.86901 -0.004201 -0.007076 -0.014404 -P 2.92172 5.85051 11.69524 -0.006349 0.00295 0.01619 -P 0.01582 5.83924 2.93746 -0.007381 0.007028 -0.008472 -P 5.85051 2.92172 11.69524 0.00295 -0.006349 0.01619 -P 5.83924 0.01582 2.93746 0.007028 -0.007381 -0.008472 -P 2.93215 5.84959 5.86936 0.007316 0.004037 -0.016654 -P 5.84959 2.93215 5.86936 0.004037 0.007316 -0.016654 -P 5.83873 5.83873 2.91826 0.007779 0.007779 0.011417 -P 2.92624 2.92624 8.78408 0.002164 0.002164 -0.004605 -P 2.92804 8.78177 2.92876 -0.001963 -0.004249 -0.000432 -P 8.78177 2.92804 2.92876 -0.004249 -0.001963 -0.000432 -P 2.92676 2.92676 2.92732 0.001637 0.001637 0.001453 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34882211 stress="-2.43363 0.09122 0.03125 0.09122 -2.43363 0.03125 0.03125 0.03125 -1.00461" pbc="T T T" -In 8.78243 8.78243 8.78415 -3.1e-5 -3.1e-5 -0.00516 -In 10.31613 10.31613 10.38712 0.00462 0.00462 -0.002154 -In 10.31438 7.24602 7.18011 0.021536 0.001626 0.010885 -In 7.24602 10.31438 7.18011 0.001626 0.021536 0.010885 -In 7.24682 7.24682 10.38414 -0.010584 -0.010584 -0.001567 -In 1.45642 10.24332 7.32758 0.002005 -0.005525 0.008251 -In 1.4576 7.31829 10.23649 -0.006726 0.011129 0.00273 -In 10.24332 1.45642 7.32758 -0.005525 0.002005 0.008251 -In 10.25459 7.30667 1.48488 -0.017576 0.019409 -0.002538 -In 7.31829 1.4576 10.23649 0.011129 -0.006726 0.00273 -In 7.30667 10.25459 1.48488 0.019409 -0.017576 -0.002538 -In 10.25417 10.25417 4.37279 -0.014045 -0.014045 -0.005215 -In 10.24185 4.39724 10.2357 0.003383 -0.007425 0.006211 -In 4.39724 10.24185 10.2357 -0.007425 0.003383 0.006211 -In 7.30651 7.30651 4.37152 0.02212 0.02212 0.001997 -In 7.3188 4.39718 7.32818 0.003717 -0.002055 -0.000531 -In 4.39718 7.3188 7.32818 -0.002055 0.003717 -0.000531 -In 1.4734 1.4734 10.24565 -0.002596 -0.002596 -0.00881 -In 1.494 10.25883 1.47789 -0.004217 -0.001478 0.022043 -In 10.25883 1.494 1.47789 -0.001478 -0.004217 0.022043 -In 1.49431 7.30287 4.37801 -0.001102 0.011767 -0.007971 -In 1.47448 4.37993 7.32046 -0.007008 -0.009661 0.011954 -In 7.30287 1.49431 4.37801 0.011767 -0.001102 -0.007971 -In 4.37993 1.47448 7.32046 -0.009661 -0.007008 0.011954 -In 7.30375 4.35982 1.47887 0.005991 0.004332 0.005657 -In 4.35982 7.30375 1.47887 0.004332 0.005991 0.005657 -In 10.2588 4.36074 4.37748 -0.006112 0.008107 -0.001822 -In 4.36074 10.2588 4.37748 0.008107 -0.006112 -0.001822 -In 4.37941 4.37941 10.24492 0.007897 0.007897 -0.004815 -In 1.46723 1.46723 4.40203 0.00454 0.00454 -0.037167 -In 1.46722 4.3874 1.45542 0.001194 -0.006942 0.027625 -In 4.3874 1.46722 1.45542 -0.006942 0.001194 0.027625 -In 4.38731 4.38731 4.40089 -0.01014 -0.01014 -0.029378 -P 0.00779 0.00779 8.79975 0.017139 0.017139 -0.012203 -P 0.04475 8.7703 0.05517 -0.003295 -0.014295 -0.012417 -P 8.7703 0.04475 0.05517 -0.014295 -0.003295 -0.012417 -P 0.04491 8.79167 5.80351 -0.013219 -0.003445 -0.000125 -P 0.00894 5.84504 8.76663 0.00643 -0.006357 -0.000613 -P 8.79167 0.04491 5.80351 -0.003445 -0.013219 -0.000125 -P 8.79165 5.80992 0.05346 0.002633 0.004605 -0.00045 -P 5.84504 0.00894 8.76663 -0.006357 0.00643 -0.000613 -P 5.80992 8.79165 0.05346 0.004605 0.002633 -0.00045 -P 8.77064 5.81083 5.80425 -0.01239 -0.007226 -0.012627 -P 5.81083 8.77064 5.80425 -0.007226 -0.01239 -0.012627 -P 5.84546 5.84546 8.79891 -0.013256 -0.013256 -0.003607 -P 2.92642 8.78075 8.782 0.001027 0.000313 -0.002593 -P 8.78075 2.92642 8.782 0.000313 0.001027 -0.002593 -P 8.78087 8.78087 2.92743 -0.002974 -0.002974 0.010458 -P 2.93298 0.00444 -0.0099 0.010618 -0.017711 0.002967 -P 0.00444 2.93298 -0.0099 -0.017711 0.010618 0.002967 -P 0.01522 0.01522 2.91861 -0.011073 -0.011073 0.01036 -P 2.92078 0.00377 5.86739 0.005883 -0.005558 -0.009352 -P 0.00377 2.92078 5.86739 -0.005558 0.005883 -0.009352 -P 2.92072 5.84992 11.69739 0.004948 0.012572 0.010865 -P 0.01567 5.8396 2.93803 -0.010498 0.005434 -0.00548 -P 5.84992 2.92072 11.69739 0.012572 0.004948 0.010865 -P 5.8396 0.01567 2.93803 0.005434 -0.010498 -0.00548 -P 2.93228 5.84901 5.86835 0.012526 0.018197 -0.020895 -P 5.84901 2.93228 5.86835 0.018197 0.012526 -0.020895 -P 5.83899 5.83899 2.91699 0.008049 0.008049 0.01769 -P 2.92646 2.92646 8.78468 -0.000802 -0.000802 -0.017252 -P 2.92753 8.78192 2.9283 -0.004952 -0.007416 0.002796 -P 8.78192 2.92753 2.9283 -0.007416 -0.004952 0.002796 -P 2.9267 2.9267 2.92673 0.003943 0.003943 0.017687 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34935205 stress="-2.38513 0.04037 0.00915 0.04037 -2.38513 0.00915 0.00915 0.00915 -1.08004" pbc="T T T" -In 8.78233 8.78233 8.78367 -0.00133 -0.00133 -0.001984 -In 10.31822 10.31822 10.38286 0.004593 0.004593 -0.002535 -In 10.31683 7.24439 7.18441 0.013574 -0.004455 0.006482 -In 7.24439 10.31683 7.18441 -0.004455 0.013574 0.006482 -In 7.24472 7.24472 10.38013 -0.009618 -0.009618 -0.001865 -In 1.45683 10.24269 7.32697 0.0026 -0.001608 0.003687 -In 1.45778 7.31889 10.23728 -0.002436 0.00285 0.000515 -In 10.24269 1.45683 7.32697 -0.001608 0.0026 0.003687 -In 10.25382 7.30745 1.48445 -0.015178 0.01561 -0.003676 -In 7.31889 1.45778 10.23728 0.00285 -0.002436 0.000515 -In 7.30745 10.25382 1.48445 0.01561 -0.015178 -0.003676 -In 10.25363 10.25363 4.37331 -0.014502 -0.014502 0.000441 -In 10.24148 4.39697 10.23649 0.003865 -0.004271 0.003271 -In 4.39697 10.24148 10.23649 -0.004271 0.003865 0.003271 -In 7.30712 7.30712 4.37215 0.018026 0.018026 0.005431 -In 7.31946 4.39692 7.32729 -0.000985 -0.001648 2.3e-5 -In 4.39692 7.31946 7.32729 -0.001648 -0.000985 2.3e-5 -In 1.47393 1.47393 10.24666 0.001469 0.001469 -0.00467 -In 1.49313 10.2582 1.47793 -0.005158 -0.001982 0.015465 -In 10.2582 1.49313 1.47793 -0.001982 -0.005158 0.015465 -In 1.49351 7.30406 4.37832 -0.004317 0.005592 -0.007449 -In 1.47491 4.37909 7.31919 -0.002258 -0.004766 0.005142 -In 7.30406 1.49351 4.37832 0.005592 -0.004317 -0.007449 -In 4.37909 1.47491 7.31919 -0.004766 -0.002258 0.005142 -In 7.30491 4.36056 1.47901 0.001757 0.006619 0.004842 -In 4.36056 7.30491 1.47901 0.006619 0.001757 0.004842 -In 10.25754 4.36147 4.37755 -0.003156 0.006278 -0.003965 -In 4.36147 10.25754 4.37755 0.006278 -0.003156 -0.003965 -In 4.37903 4.37903 10.24639 0.002553 0.002553 -0.002599 -In 1.46716 1.46716 4.39969 0.001208 0.001208 -0.019841 -In 1.46721 4.38729 1.4581 -0.001227 -0.001052 0.014638 -In 4.38729 1.46721 1.4581 -0.001052 -0.001227 0.014638 -In 4.38732 4.38732 4.3987 -0.002995 -0.002995 -0.015555 -P 0.01036 0.01036 8.79752 0.013468 0.013468 -0.005533 -P 0.0431 8.77022 0.0533 9.3e-5 -0.003964 -0.005712 -P 8.77022 0.0431 0.0533 -0.003964 9.3e-5 -0.005712 -P 0.04316 8.7908 5.80511 -0.006747 0.000845 -0.003668 -P 0.01119 5.84286 8.76777 0.007732 -0.007507 0.001912 -P 8.7908 0.04316 5.80511 0.000845 -0.006747 -0.003668 -P 8.79107 5.81146 0.0523 0.001294 0.000887 -0.000803 -P 5.84286 0.01119 8.76777 -0.007507 0.007732 0.001912 -P 5.81146 8.79107 0.0523 0.000887 0.001294 -0.000803 -P 8.77104 5.81199 5.80513 -0.007339 -0.003706 -0.006856 -P 5.81199 8.77104 5.80513 -0.003706 -0.007339 -0.006856 -P 5.84285 5.84285 8.79732 -0.008897 -0.008897 -0.003583 -P 2.92642 8.78082 8.7818 0.001978 -0.000575 0.000994 -P 8.78082 2.92642 8.7818 -0.000575 0.001978 0.000994 -P 8.78063 8.78063 2.92796 0.000127 0.000127 0.006795 -P 2.93425 0.00396 -0.00854 -0.002031 -0.011359 0.002656 -P 0.00396 2.93425 -0.00854 -0.011359 -0.002031 0.002656 -P 0.01445 0.01445 2.91916 -0.012483 -0.012483 0.003352 -P 2.92057 0.00326 5.86575 0.005898 -0.002983 -0.007483 -P 0.00326 2.92057 5.86575 -0.002983 0.005898 -0.007483 -P 2.92042 5.8504 11.69945 0.005939 0.008595 0.004704 -P 0.01486 5.84019 2.93802 -0.012905 0.009393 -0.001784 -P 5.8504 2.92042 11.69945 0.008595 0.005939 0.004704 -P 5.84019 0.01486 2.93802 0.009393 -0.012905 -0.001784 -P 2.93321 5.84987 5.86632 0.003035 0.009775 -0.012475 -P 5.84987 2.93321 5.86632 0.009775 0.003035 -0.012475 -P 5.83969 5.83969 2.91739 0.010315 0.010315 0.011607 -P 2.92655 2.92655 8.7839 -0.000169 -0.000169 -0.008285 -P 2.92688 8.78152 2.92821 -0.001522 -0.001835 0.003197 -P 8.78152 2.92688 2.92821 -0.001835 -0.001522 0.003197 -P 2.92693 2.92693 2.92754 0.000995 0.000995 0.011507 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34933266 stress="-2.31169 -0.03053 -0.02203 -0.03053 -2.31169 -0.02203 -0.02203 -0.02203 -1.18568" pbc="T T T" -In 8.78219 8.78219 8.783 -0.003191 -0.003191 0.002349 -In 10.32117 10.32117 10.37684 0.004619 0.004619 -0.00358 -In 10.3203 7.24209 7.19048 0.00242 -0.012889 0.000744 -In 7.24209 10.3203 7.19048 -0.012889 0.00242 0.000744 -In 7.24177 7.24177 10.37448 -0.008304 -0.008304 -0.002769 -In 1.45742 10.2418 7.32612 0.003396 0.003875 -0.002684 -In 1.45804 7.31974 10.2384 0.003645 -0.008662 -0.002482 -In 10.2418 1.45742 7.32612 0.003875 0.003396 -0.002684 -In 10.25272 7.30855 1.48384 -0.012059 0.010505 -0.005269 -In 7.31974 1.45804 10.2384 -0.008662 0.003645 -0.002482 -In 7.30855 10.25272 1.48384 0.010505 -0.012059 -0.005269 -In 10.25285 10.25285 4.37404 -0.015256 -0.015256 0.008411 -In 10.24096 4.3966 10.2376 0.004467 7.1e-5 -0.000782 -In 4.3966 10.24096 10.2376 7.1e-5 0.004467 -0.000782 -In 7.30796 7.30796 4.37303 0.012437 0.012437 0.010388 -In 7.3204 4.39655 7.32603 -0.007378 -0.001168 0.000644 -In 4.39655 7.3204 7.32603 -0.001168 -0.007378 0.000644 -In 1.47469 1.47469 10.24809 0.007391 0.007391 0.001444 -In 1.49189 10.25731 1.47799 -0.006747 -0.002762 0.006318 -In 10.25731 1.49189 1.47799 -0.002762 -0.006747 0.006318 -In 1.49237 7.30575 4.37875 -0.008936 -0.003062 -0.006746 -In 1.47553 4.37789 7.3174 0.004436 0.001895 -0.004691 -In 7.30575 1.49237 4.37875 -0.003062 -0.008936 -0.006746 -In 4.37789 1.47553 7.3174 0.001895 0.004436 -0.004691 -In 7.30656 4.3616 1.47921 -0.003905 0.010052 0.003762 -In 4.3616 7.30656 1.47921 0.010052 -0.003905 0.003762 -In 10.25576 4.36251 4.37766 0.000987 0.003777 -0.00703 -In 4.36251 10.25576 4.37766 0.003777 0.000987 -0.00703 -In 4.3785 4.3785 10.24848 -0.005085 -0.005085 0.00097 -In 1.46706 1.46706 4.39637 -0.003497 -0.003497 0.003924 -In 1.46718 4.38714 1.46189 -0.004638 0.007161 -0.003159 -In 4.38714 1.46718 1.46189 0.007161 -0.004638 -0.003159 -In 4.38734 4.38734 4.39561 0.007054 0.007054 0.003563 -P 0.01398 0.01398 8.79438 0.008341 0.008341 0.003964 -P 0.04076 8.7701 0.05066 0.004763 0.010531 0.003658 -P 8.7701 0.04076 0.05066 0.010531 0.004763 0.003658 -P 0.04068 8.78958 5.80738 0.002308 0.006902 -0.008646 -P 0.01437 5.83977 8.76937 0.009542 -0.00911 0.005389 -P 8.78958 0.04068 5.80738 0.006902 0.002308 -0.008646 -P 8.79027 5.81363 0.05067 -0.000591 -0.004322 -0.001351 -P 5.83977 0.01437 8.76937 -0.00911 0.009542 0.005389 -P 5.81363 8.79027 0.05067 -0.004322 -0.000591 -0.001351 -P 8.77162 5.81364 5.80639 -0.000327 0.001202 0.001269 -P 5.81364 8.77162 5.80639 0.001202 -0.000327 0.001269 -P 5.83916 5.83916 8.79508 -0.002774 -0.002774 -0.00345 -P 2.92642 8.78091 8.78151 0.003306 -0.00182 0.00604 -P 8.78091 2.92642 8.78151 -0.00182 0.003306 0.00604 -P 8.78028 8.78028 2.92872 0.00451 0.00451 0.001557 -P 2.93604 0.00328 -0.00663 -0.019867 -0.002478 0.002226 -P 0.00328 2.93604 -0.00663 -0.002478 -0.019867 0.002226 -P 0.01336 0.01336 2.91994 -0.014429 -0.014429 -0.006564 -P 2.92028 0.00254 5.86344 0.005974 0.000604 -0.004829 -P 0.00254 2.92028 5.86344 0.000604 0.005974 -0.004829 -P 2.92001 5.85108 11.70236 0.007381 0.003043 -0.004003 -P 0.01373 5.84103 2.938 -0.016275 0.014918 0.003431 -P 5.85108 2.92001 11.70236 0.003043 0.007381 -0.004003 -P 5.84103 0.01373 2.938 0.014918 -0.016275 0.003431 -P 2.93452 5.85109 5.86345 -0.010282 -0.001975 -0.000708 -P 5.85109 2.93452 5.86345 -0.001975 -0.010282 -0.000708 -P 5.84067 5.84067 2.91796 0.013478 0.013478 0.003013 -P 2.92667 2.92667 8.78279 0.000679 0.000679 0.004308 -P 2.92596 8.78094 2.92807 0.003322 0.006006 0.003762 -P 8.78094 2.92596 2.92807 0.006006 0.003322 0.003762 -P 2.92726 2.92726 2.9287 -0.00321 -0.00321 0.002747 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34969359 stress="-2.28186 -0.02059 -0.00458 -0.02059 -2.28186 -0.00458 -0.00458 -0.00458 -1.23646" pbc="T T T" -In 8.78187 8.78187 8.78299 -0.001603 -0.001603 0.001245 -In 10.32247 10.32247 10.37469 0.003752 0.003752 -0.006223 -In 10.32157 7.24027 7.1924 0.004075 -0.005894 0.001405 -In 7.24027 10.32157 7.1924 -0.005894 0.004075 0.001405 -In 7.24015 7.24015 10.37251 -0.00541 -0.00541 -0.002217 -In 1.4579 10.24187 7.32563 0.004113 0.004016 -0.001524 -In 1.45843 7.31925 10.23852 0.002432 -0.002744 0.002201 -In 10.24187 1.4579 7.32563 0.004016 0.004113 -0.001524 -In 10.25135 7.30979 1.4832 -0.00508 0.007523 -0.009628 -In 7.31925 1.45843 10.23852 -0.002744 0.002432 0.002201 -In 7.30979 10.25135 1.4832 0.007523 -0.00508 -0.009628 -In 10.2513 10.2513 4.37499 -0.004884 -0.004884 0.005875 -In 10.24118 4.39649 10.23788 0.00583 -0.004425 0.003352 -In 4.39649 10.24118 10.23788 -0.004425 0.00583 0.003352 -In 7.3093 7.3093 4.3742 0.008157 0.008157 0.008845 -In 7.32005 4.39634 7.3257 -0.004673 -0.003751 -0.000986 -In 4.39634 7.32005 7.3257 -0.003751 -0.004673 -0.000986 -In 1.47556 1.47556 10.24865 0.005576 0.005576 0.002125 -In 1.49093 10.2568 1.47855 -0.003384 -0.001812 0.004868 -In 10.2568 1.49093 1.47855 -0.001812 -0.003384 0.004868 -In 1.49125 7.306 4.3783 -0.004342 -0.000283 -0.004607 -In 1.47611 4.37769 7.31644 0.00448 -0.002585 -0.003767 -In 7.306 1.49125 4.3783 -0.000283 -0.004342 -0.004607 -In 4.37769 1.47611 7.31644 -0.002585 0.00448 -0.003767 -In 7.30672 4.36278 1.4796 -0.000578 0.003271 0.004039 -In 4.36278 7.30672 1.4796 0.003271 -0.000578 0.004039 -In 10.2553 4.36315 4.37709 0.000683 0.003293 -0.001444 -In 4.36315 10.2553 4.37709 0.003293 0.000683 -0.001444 -In 4.3779 4.3779 10.2492 -0.003425 -0.003425 -0.000362 -In 1.46673 1.46673 4.3957 -0.009262 -0.009262 0.0029 -In 1.46677 4.38772 1.46277 -0.007876 0.006262 -0.005931 -In 4.38772 1.46677 1.46277 0.006262 -0.007876 -0.005931 -In 4.38795 4.38795 4.39497 0.00613 0.00613 0.004203 -P 0.01581 0.01581 8.79376 0.005366 0.005366 0.001428 -P 0.04045 8.77097 0.05017 0.003108 0.002174 -0.000886 -P 8.77097 0.04045 0.05017 0.002174 0.003108 -0.000886 -P 0.04013 8.7898 5.80733 0.002383 -0.000186 0.001776 -P 0.01617 5.83804 8.77033 0.006175 -0.00659 0.001737 -P 8.7898 0.04013 5.80733 -0.000186 0.002383 0.001776 -P 8.78997 5.81392 0.05005 -0.000676 -0.001421 -0.003207 -P 5.83804 0.01617 8.77033 -0.00659 0.006175 0.001737 -P 5.81392 8.78997 0.05005 -0.001421 -0.000676 -0.003207 -P 8.77177 5.81425 5.80688 0.001406 -0.003287 0.003878 -P 5.81425 8.77177 5.80688 -0.003287 0.001406 0.003878 -P 5.83779 5.83779 8.7941 -0.004414 -0.004414 -0.000449 -P 2.9267 8.78078 8.78194 0.001816 -0.001361 0.000669 -P 8.78078 2.9267 8.78194 -0.001361 0.001816 0.000669 -P 8.78056 8.78056 2.92908 -0.000188 -0.000188 -0.0014 -P 2.93488 0.00286 -0.00585 -0.009328 0.00017 0.003782 -P 0.00286 2.93488 -0.00585 0.00017 -0.009328 0.003782 -P 0.01178 0.01178 2.91961 -0.009675 -0.009675 0.006328 -P 2.92071 0.00237 5.86232 0.005343 0.001006 -0.001906 -P 0.00237 2.92071 5.86232 0.001006 0.005343 -0.001906 -P 2.92053 5.85155 11.70291 0.005147 -0.000623 0.00026 -P 0.01198 5.84257 2.93829 -0.010349 0.009326 -0.006842 -P 5.85155 2.92053 11.70291 -0.000623 0.005147 0.00026 -P 5.84257 0.01198 2.93829 0.009326 -0.010349 -0.006842 -P 2.93403 5.8513 5.86251 -0.007099 -0.000463 -0.000858 -P 5.8513 2.93403 5.86251 -0.000463 -0.007099 -0.000858 -P 5.84214 5.84214 2.91839 0.010509 0.010509 0.007927 -P 2.92677 2.92677 8.78282 0.001353 0.001353 8.1e-5 -P 2.92596 8.78129 2.92835 0.00339 -0.0009 -0.000299 -P 8.78129 2.92596 2.92835 -0.0009 0.00339 -0.000299 -P 2.92708 2.92708 2.92929 0.000307 0.000307 -0.00247 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34973117 stress="-2.24457 -0.0085 0.01738 -0.0085 -2.24457 0.01738 0.01738 0.01738 -1.30209" pbc="T T T" -In 8.78147 8.78147 8.78299 0.000412 0.000412 -0.0001 -In 10.32413 10.32413 10.37195 0.002748 0.002748 -0.009701 -In 10.32319 7.23796 7.19485 0.006216 0.002808 0.002374 -In 7.23796 10.32319 7.19485 0.002808 0.006216 0.002374 -In 7.23809 7.23809 10.37001 -0.001896 -0.001896 -0.001728 -In 1.4585 10.24195 7.32501 0.00515 0.004258 -0.000159 -In 1.45893 7.31863 10.23869 0.001003 0.004583 0.008125 -In 10.24195 1.4585 7.32501 0.004258 0.00515 -0.000159 -In 10.2496 7.31137 1.48239 0.003603 0.003888 -0.015268 -In 7.31863 1.45893 10.23869 0.004583 0.001003 0.008125 -In 7.31137 10.2496 1.48239 0.003888 0.003603 -0.015268 -In 10.24933 10.24933 4.3762 0.008251 0.008251 0.002754 -In 10.24147 4.39636 10.23823 0.007634 -0.01013 0.008632 -In 4.39636 10.24147 10.23823 -0.01013 0.007634 0.008632 -In 7.31099 7.31099 4.37568 0.002886 0.002886 0.007028 -In 7.31961 4.39607 7.32529 -0.001371 -0.007087 -0.003119 -In 4.39607 7.31961 7.32529 -0.007087 -0.001371 -0.003119 -In 1.47666 1.47666 10.24936 0.003453 0.003453 0.003098 -In 1.4897 10.25615 1.47927 0.000757 -0.000728 0.003174 -In 10.25615 1.4897 1.47927 -0.000728 0.000757 0.003174 -In 1.48983 7.30632 4.37773 0.00131 0.00326 -0.001985 -In 1.47683 4.37743 7.31523 0.004643 -0.008278 -0.002736 -In 7.30632 1.48983 4.37773 0.00326 0.00131 -0.001985 -In 4.37743 1.47683 7.31523 -0.008278 0.004643 -0.002736 -In 7.30694 4.36429 1.48009 0.003636 -0.0051 0.004476 -In 4.36429 7.30694 1.48009 -0.0051 0.003636 0.004476 -In 10.25472 4.36397 4.37636 0.000241 0.002803 0.005515 -In 4.36397 10.25472 4.37636 0.002803 0.000241 0.005515 -In 4.37714 4.37714 10.25012 -0.00148 -0.00148 -0.001914 -In 1.46631 1.46631 4.39484 -0.016663 -0.016663 0.001574 -In 1.46625 4.38844 1.4639 -0.01207 0.005275 -0.009331 -In 4.38844 1.46625 1.4639 0.005275 -0.01207 -0.009331 -In 4.38873 4.38873 4.39416 0.005115 0.005115 0.004997 -P 0.01814 0.01814 8.79297 0.001557 0.001557 -0.001777 -P 0.04006 8.77208 0.04954 0.000962 -0.008404 -0.006614 -P 8.77208 0.04006 0.04954 -0.008404 0.000962 -0.006614 -P 0.03942 8.79008 5.80726 0.002507 -0.009161 0.014985 -P 0.01845 5.83584 8.77155 0.001887 -0.003394 -0.002894 -P 8.79008 0.03942 5.80726 -0.009161 0.002507 0.014985 -P 8.78959 5.81429 0.04927 -0.0008 0.002293 -0.005548 -P 5.83584 0.01845 8.77155 -0.003394 0.001887 -0.002894 -P 5.81429 8.78959 0.04927 0.002293 -0.0008 -0.005548 -P 8.77195 5.81502 5.8075 0.003619 -0.00894 0.007207 -P 5.81502 8.77195 5.8075 -0.00894 0.003619 0.007207 -P 5.83606 5.83606 8.79285 -0.006515 -0.006515 0.003373 -P 2.92706 8.78061 8.78249 -6.8e-5 -0.000795 -0.006141 -P 8.78061 2.92706 8.78249 -0.000795 -6.8e-5 -0.006141 -P 8.78092 8.78092 2.92954 -0.006187 -0.006187 -0.005195 -P 2.93339 0.00233 -0.00487 0.004041 0.00353 0.005697 -P 0.00233 2.93339 -0.00487 0.00353 0.004041 0.005697 -P 0.00977 0.00977 2.91919 -0.00365 -0.00365 0.022647 -P 2.92125 0.00215 5.86089 0.004519 0.001522 0.001831 -P 0.00215 2.92125 5.86089 0.001522 0.004519 0.001831 -P 2.92117 5.85215 11.7036 0.002304 -0.005277 0.005631 -P 0.00975 5.84453 2.93866 -0.002839 0.002239 -0.019838 -P 5.85215 2.92117 11.7036 -0.005277 0.002304 0.005631 -P 5.84453 0.00975 2.93866 0.002239 -0.002839 -0.019838 -P 2.93341 5.85155 5.86132 -0.003052 0.00144 -0.00101 -P 5.85155 2.93341 5.86132 0.00144 -0.003052 -0.00101 -P 5.844 5.844 2.91894 0.006722 0.006722 0.014145 -P 2.92689 2.92689 8.78286 0.002217 0.002217 -0.005256 -P 2.92597 8.78172 2.92871 0.003456 -0.009637 -0.005435 -P 8.78172 2.92597 2.92871 -0.009637 0.003456 -0.005435 -P 2.92686 2.92686 2.93004 0.004775 0.004775 -0.009082 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35002679 stress="-2.2359 -0.01628 -0.01831 -0.01628 -2.2359 -0.01831 -0.01831 -0.01831 -1.2985" pbc="T T T" -In 8.78151 8.78151 8.78297 -0.001588 -0.001588 2.9e-5 -In 10.32442 10.32442 10.3709 0.000973 0.000973 -0.004793 -In 10.32386 7.23826 7.19511 -0.001141 -0.007746 0.007087 -In 7.23826 10.32386 7.19511 -0.007746 -0.001141 0.007087 -In 7.23788 7.23788 10.36982 -0.003628 -0.003628 -0.00721 -In 1.45906 10.24241 7.32499 0.004374 0.001438 0.001224 -In 1.45904 7.31913 10.23956 0.007419 -0.006656 -0.004426 -In 10.24241 1.45906 7.32499 0.001438 0.004374 0.001224 -In 10.24999 7.31179 1.48074 -0.0069 0.002573 -0.007392 -In 7.31913 1.45904 10.23956 -0.006656 0.007419 -0.004426 -In 7.31179 10.24999 1.48074 0.002573 -0.0069 -0.007392 -In 10.25022 10.25022 4.3765 -0.011538 -0.011538 0.013281 -In 10.24229 4.39526 10.23916 -0.00044 -0.002081 -0.003374 -In 4.39526 10.24229 10.23916 -0.002081 -0.00044 -0.003374 -In 7.3113 7.3113 4.37644 0.003935 0.003935 0.013328 -In 7.31946 4.3953 7.32495 -0.004999 -0.002434 0.002392 -In 4.3953 7.31946 7.32495 -0.002434 -0.004999 0.002392 -In 1.47703 1.47703 10.2497 0.002551 0.002551 -0.000447 -In 1.48979 10.25607 1.47961 -0.00438 -0.002697 0.003551 -In 10.25607 1.48979 1.47961 -0.002697 -0.00438 0.003551 -In 1.48997 7.30667 4.37751 -0.006009 -0.00364 -0.005406 -In 1.47733 4.37654 7.31494 0.001944 0.002711 -0.001017 -In 7.30667 1.48997 4.37751 -0.00364 -0.006009 -0.005406 -In 4.37654 1.47733 7.31494 0.002711 0.001944 -0.001017 -In 7.30733 4.36374 1.48058 -0.00621 0.010325 -0.000642 -In 4.36374 7.30733 1.48058 0.010325 -0.00621 -0.000642 -In 10.25474 4.36427 4.37696 0.001759 0.002967 -0.007946 -In 4.36427 10.25474 4.37696 0.002967 0.001759 -0.007946 -In 4.37698 4.37698 10.24991 -0.002184 -0.002184 0.002839 -In 1.46451 1.46451 4.39501 0.00853 0.00853 4.5e-5 -In 1.46495 4.38901 1.46289 0.004232 0.000522 0.002233 -In 4.38901 1.46495 1.46289 0.000522 0.004232 0.002233 -In 4.38929 4.38929 4.3947 8.2e-5 8.2e-5 -0.000853 -P 0.01831 0.01831 8.79278 0.0065 0.0065 -0.000477 -P 0.04017 8.77117 0.04882 0.000911 0.012926 -0.002232 -P 8.77117 0.04017 0.04882 0.012926 0.000911 -0.002232 -P 0.03969 8.78909 5.80888 0.002956 0.003907 -0.00064 -P 0.01866 5.83548 8.77123 0.005484 -0.004444 0.004858 -P 8.78909 0.03969 5.80888 0.003907 0.002956 -0.00064 -P 8.7895 5.81454 0.04867 -0.001409 -0.004568 -0.003099 -P 5.83548 0.01866 8.77123 -0.004444 0.005484 0.004858 -P 5.81454 8.7895 0.04867 -0.004568 -0.001409 -0.003099 -P 8.77234 5.81406 5.80828 0.001008 0.003867 0.006264 -P 5.81406 8.77234 5.80828 0.003867 0.001008 0.006264 -P 5.83535 5.83535 8.79322 -0.001589 -0.001589 -0.005428 -P 2.92706 8.78053 8.78183 -0.000788 0.002324 0.00502 -P 8.78053 2.92706 8.78183 0.002324 -0.000788 0.00502 -P 8.78026 8.78026 2.92898 0.006213 0.006213 -0.001599 -P 2.93383 0.00271 -0.00425 -0.010312 0.00036 0.002764 -P 0.00271 2.93383 -0.00425 0.00036 -0.010312 0.002764 -P 0.00938 0.00938 2.92164 -0.004165 -0.004165 -0.008737 -P 2.92174 0.00232 5.86109 -0.001646 0.000557 -0.003341 -P 0.00232 2.92174 5.86109 0.000557 -0.001646 -0.003341 -P 2.92142 5.85158 11.70421 0.001618 0.000751 -0.001055 -P 0.00945 5.84478 2.93651 -0.005144 0.004573 0.000443 -P 5.85158 2.92142 11.70421 0.000751 0.001618 -0.001055 -P 5.84478 0.00945 2.93651 0.004573 -0.005144 0.000443 -P 2.93308 5.85171 5.86121 -0.004111 -0.00187 -0.002209 -P 5.85171 2.93308 5.86121 -0.00187 -0.004111 -0.002209 -P 5.84473 5.84473 2.92047 0.003608 0.003608 0.000237 -P 2.92713 2.92713 8.78229 -0.000985 -0.000985 0.002965 -P 2.92634 8.78068 2.92812 -6.0e-5 0.007301 0.005318 -P 8.78068 2.92634 2.92812 0.007301 -6.0e-5 0.005318 -P 2.92737 2.92737 2.92906 -0.005833 -0.005833 7.2e-5 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35004161 stress="-2.2336 -0.01524 -0.0129 -0.01524 -2.2336 -0.01291 -0.0129 -0.01291 -1.29562" pbc="T T T" -In 8.78151 8.78151 8.78298 -0.001415 -0.001415 -4.4e-5 -In 10.32438 10.32438 10.37105 0.00126 0.00126 -0.005142 -In 10.32376 7.23822 7.19507 -0.000267 -0.006296 0.006417 -In 7.23822 10.32376 7.19507 -0.006296 -0.000267 0.006417 -In 7.23791 7.23791 10.36984 -0.003324 -0.003324 -0.00648 -In 1.45898 10.24234 7.32499 0.004343 0.001733 0.000984 -In 1.45902 7.31906 10.23944 0.00653 -0.005267 -0.002975 -In 10.24234 1.45898 7.32499 0.001733 0.004343 0.000984 -In 10.24993 7.31173 1.48097 -0.0056 0.002717 -0.008023 -In 7.31906 1.45902 10.23944 -0.005267 0.00653 -0.002975 -In 7.31173 10.24993 1.48097 0.002717 -0.0056 -0.008023 -In 10.25009 10.25009 4.37646 -0.00909 -0.00909 0.011721 -In 10.24217 4.39542 10.23903 0.000428 -0.002854 -0.001995 -In 4.39542 10.24217 10.23903 -0.002854 0.000428 -0.001995 -In 7.31126 7.31126 4.37633 0.003768 0.003768 0.01232 -In 7.31948 4.39541 7.325 -0.00445 -0.002873 0.001697 -In 4.39541 7.31948 7.325 -0.002873 -0.00445 0.001697 -In 1.47698 1.47698 10.24965 0.002599 0.002599 -1.0e-6 -In 1.48977 10.25608 1.47956 -0.003702 -0.002383 0.003539 -In 10.25608 1.48977 1.47956 -0.002383 -0.003702 0.003539 -In 1.48995 7.30662 4.37754 -0.005108 -0.002802 -0.004858 -In 1.47726 4.37666 7.31498 0.002219 0.001383 -0.001222 -In 7.30662 1.48995 4.37754 -0.002802 -0.005108 -0.004858 -In 4.37666 1.47726 7.31498 0.001383 0.002219 -0.001222 -In 7.30727 4.36382 1.48051 -0.00491 0.00836 -2.1e-5 -In 4.36382 7.30727 1.48051 0.00836 -0.00491 -2.1e-5 -In 10.25474 4.36423 4.37687 0.001565 0.002895 -0.006271 -In 4.36423 10.25474 4.37687 0.002895 0.001565 -0.006271 -In 4.377 4.377 10.24994 -0.002041 -0.002041 0.002293 -In 1.46476 1.46476 4.39498 0.005456 0.005456 0.000152 -In 1.46513 4.38893 1.46304 0.002328 0.001049 0.000957 -In 4.38893 1.46513 1.46304 0.001049 0.002328 0.000957 -In 4.38921 4.38921 4.39462 0.00064 0.00064 -0.000216 -P 0.01828 0.01828 8.79281 0.005821 0.005821 -0.000656 -P 0.04015 8.7713 0.04893 0.000939 0.009928 -0.002846 -P 8.7713 0.04015 0.04893 0.009928 0.000939 -0.002846 -P 0.03965 8.78923 5.80865 0.002904 0.002093 0.001565 -P 0.01863 5.83553 8.77128 0.004972 -0.004258 0.003779 -P 8.78923 0.03965 5.80865 0.002093 0.002904 0.001565 -P 8.78952 5.8145 0.04875 -0.001299 -0.003594 -0.003437 -P 5.83553 0.01863 8.77128 -0.004258 0.004972 0.003779 -P 5.8145 8.78952 0.04875 -0.003594 -0.001299 -0.003437 -P 8.77229 5.81419 5.80817 0.001383 0.002073 0.006393 -P 5.81419 8.77229 5.80817 0.002073 0.001383 0.006393 -P 5.83545 5.83545 8.79316 -0.002268 -0.002268 -0.004179 -P 2.92706 8.78054 8.78192 -0.00068 0.001905 0.003429 -P 8.78054 2.92706 8.78192 0.001905 -0.00068 0.003429 -P 8.78035 8.78035 2.92906 0.004502 0.004502 -0.002105 -P 2.93377 0.00266 -0.00434 -0.008254 0.000824 0.003154 -P 0.00266 2.93377 -0.00434 0.000824 -0.008254 0.003154 -P 0.00943 0.00943 2.92129 -0.004069 -0.004069 -0.004308 -P 2.92167 0.00229 5.86106 -0.000782 0.000701 -0.002595 -P 0.00229 2.92167 5.86106 0.000701 -0.000782 -0.002595 -P 2.92139 5.85166 11.70413 0.001707 -9.5e-5 -0.000119 -P 0.00949 5.84474 2.93681 -0.004802 0.004256 -0.002423 -P 5.85166 2.92139 11.70413 -9.5e-5 0.001707 -0.000119 -P 5.84474 0.00949 2.93681 0.004256 -0.004802 -0.002423 -P 2.93313 5.85169 5.86122 -0.003944 -0.001389 -0.002024 -P 5.85169 2.93313 5.86122 -0.001389 -0.003944 -0.002024 -P 5.84463 5.84463 2.92026 0.004044 0.004044 0.002195 -P 2.9271 2.9271 8.78237 -0.000521 -0.000521 0.001819 -P 2.92629 8.78083 2.92821 0.00045 0.004929 0.003804 -P 8.78083 2.92629 2.92821 0.004929 0.00045 0.003804 -P 2.9273 2.9273 2.9292 -0.004367 -0.004367 -0.001185 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35022755 stress="-2.22659 -0.00039 -0.00366 -0.00039 -2.22659 -0.00366 -0.00366 -0.00366 -1.31318" pbc="T T T" -In 8.78137 8.78137 8.78297 -0.000834 -0.000834 0.000148 -In 10.32464 10.32464 10.37008 0.002766 0.002766 -0.007625 -In 10.32401 7.23768 7.19585 0.003347 -0.004943 0.008118 -In 7.23768 10.32401 7.19585 -0.004943 0.003347 0.008118 -In 7.23748 7.23748 10.36909 -0.003693 -0.003693 -0.006808 -In 1.45966 10.24271 7.32509 0.001521 0.001859 0.000906 -In 1.45975 7.31871 10.23949 0.002361 -0.002807 -0.001497 -In 10.24271 1.45966 7.32509 0.001859 0.001521 0.000906 -In 10.24951 7.31219 1.47945 -0.005141 0.00406 -0.006011 -In 7.31871 1.45975 10.23949 -0.002807 0.002361 -0.001497 -In 7.31219 10.24951 1.47945 0.00406 -0.005141 -0.006011 -In 10.2495 10.2495 4.37781 -0.006937 -0.006937 0.008832 -In 10.24256 4.39467 10.2392 0.001941 -0.001879 -0.000889 -In 4.39467 10.24256 10.2392 -0.001879 0.001941 -0.000889 -In 7.31178 7.31178 4.37794 0.006131 0.006131 0.007405 -In 7.31895 4.39479 7.32504 -0.001922 -0.002852 0.001576 -In 4.39479 7.31895 7.32504 -0.002852 -0.001922 0.001576 -In 1.47741 1.47741 10.24979 0.000921 0.000921 4.9e-5 -In 1.48942 10.2558 1.48007 -0.003898 -0.00047 0.003845 -In 10.2558 1.48942 1.48007 -0.00047 -0.003898 0.003845 -In 1.48947 7.30647 4.37694 -0.005397 -0.001142 -0.003826 -In 1.4777 4.37644 7.31473 -0.000738 0.000863 -0.000328 -In 7.30647 1.48947 4.37694 -0.001142 -0.005397 -0.003826 -In 4.37644 1.4777 7.31473 0.000863 -0.000738 -0.000328 -In 7.30692 4.36447 1.48071 -0.002107 0.005599 0.001314 -In 4.36447 7.30692 1.48071 0.005599 -0.002107 0.001314 -In 10.25491 4.36466 4.37646 0.001499 0.003501 -0.003474 -In 4.36466 10.25491 4.37646 0.003501 0.001499 -0.003474 -In 4.37672 4.37672 10.2501 -0.001155 -0.001155 0.001048 -In 1.46459 1.46459 4.39507 0.005018 0.005018 -0.003712 -In 1.46484 4.38928 1.46272 0.003265 -0.001902 0.003399 -In 4.38928 1.46484 1.46272 -0.001902 0.003265 0.003399 -In 4.3895 4.3895 4.39482 -0.003049 -0.003049 -0.004713 -P 0.01896 0.01896 8.79266 0.005113 0.005113 -0.001474 -P 0.04029 8.77197 0.04833 0.001985 0.004999 -0.004379 -P 8.77197 0.04029 0.04833 0.004999 0.001985 -0.004379 -P 0.04007 8.78904 5.80948 0.00062 0.000615 6.6e-5 -P 0.01924 5.83493 8.77154 0.004402 -0.004221 0.005014 -P 8.78904 0.04007 5.80948 0.000615 0.00062 6.6e-5 -P 8.78934 5.81422 0.04815 -0.002045 -0.003092 -0.004227 -P 5.83493 0.01924 8.77154 -0.004221 0.004402 0.005014 -P 5.81422 8.78934 0.04815 -0.003092 -0.002045 -0.004227 -P 8.7726 5.81401 5.80917 0.000538 0.000208 0.002724 -P 5.81401 8.7726 5.80917 0.000208 0.000538 0.002724 -P 5.83492 5.83492 8.79287 -0.002955 -0.002955 -0.003373 -P 2.92698 8.78071 8.78201 0.001024 -0.000158 0.002849 -P 8.78071 2.92698 8.78201 -0.000158 0.001024 0.002849 -P 8.78055 8.78055 2.92861 0.001501 0.001501 0.00196 -P 2.93308 0.0029 -0.00375 -0.005592 -0.002179 0.001454 -P 0.0029 2.93308 -0.00375 -0.002179 -0.005592 0.001454 -P 0.00884 0.00884 2.92185 -0.003737 -0.003737 -0.001698 -P 2.92179 0.00244 5.86087 0.001822 -5.0e-6 -0.003911 -P 0.00244 2.92179 5.86087 -5.0e-6 0.001822 -0.003911 -P 2.92167 5.85141 11.70436 0.002651 0.00215 0.000315 -P 0.00886 5.84529 2.93567 -0.003972 0.003991 2.7e-5 -P 5.85141 2.92167 11.70436 0.00215 0.002651 0.000315 -P 5.84529 0.00886 2.93567 0.003991 -0.003972 2.7e-5 -P 2.93258 5.85161 5.86097 -0.001775 -0.000121 -0.004042 -P 5.85161 2.93258 5.86097 -0.000121 -0.001775 -0.004042 -P 5.84535 5.84535 2.92112 0.002628 0.002628 0.003213 -P 2.92714 2.92714 8.78233 -0.00012 -0.00012 0.001819 -P 2.92649 8.78092 2.92836 0.00117 0.001498 0.001832 -P 8.78092 2.92649 2.92836 0.001498 0.00117 0.001832 -P 2.92705 2.92705 2.92867 -0.00073 -0.00073 0.003217 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026937 stress="-2.19689 0.03711 0.01822 0.03711 -2.19689 0.01822 0.01822 0.01822 -1.35015" pbc="T T T" -In 8.78102 8.78102 8.78294 0.000569 0.000569 0.000611 -In 10.32532 10.32532 10.36747 0.006521 0.006521 -0.01244 -In 10.32468 7.23624 7.19794 0.012248 -0.001133 0.011944 -In 7.23624 10.32468 7.19794 -0.001133 0.012248 0.011944 -In 7.23631 7.23631 10.36705 -0.004224 -0.004224 -0.007248 -In 1.46151 10.24371 7.32535 -0.00704 0.001557 0.000604 -In 1.46172 7.31777 10.23962 -0.009251 0.003562 0.001468 -In 10.24371 1.46151 7.32535 0.001557 -0.00704 0.000604 -In 10.24836 7.31342 1.47536 -0.004065 0.007231 0.001774 -In 7.31777 1.46172 10.23962 0.003562 -0.009251 0.001468 -In 7.31342 10.24836 1.47536 0.007231 -0.004065 0.001774 -In 10.24793 10.24793 4.38145 -0.001738 -0.001738 -0.000151 -In 10.24359 4.39265 10.23967 0.005016 0.002122 0.001129 -In 4.39265 10.24359 10.23967 0.002122 0.005016 0.001129 -In 7.31319 7.31319 4.38226 0.012006 0.012006 -0.007309 -In 7.31753 4.39314 7.32514 0.005421 -0.001619 0.001524 -In 4.39314 7.31753 7.32514 -0.001619 0.005421 0.001524 -In 1.47855 1.47855 10.25016 -0.004083 -0.004083 4.4e-5 -In 1.48846 10.25504 1.48145 -0.004365 0.005058 0.004424 -In 10.25504 1.48846 1.48145 0.005058 -0.004365 0.004424 -In 1.48819 7.30607 4.37533 -0.00618 0.003054 -0.000436 -In 1.47889 4.37584 7.31406 -0.009408 0.000417 0.002425 -In 7.30607 1.48819 4.37533 0.003054 -0.00618 -0.000436 -In 4.37584 1.47889 7.31406 0.000417 -0.009408 0.002425 -In 7.30597 4.36622 1.48124 0.005308 -0.001585 0.004315 -In 4.36622 7.30597 1.48124 -0.001585 0.005308 0.004315 -In 10.25538 4.36581 4.37535 0.00135 0.004555 0.00364 -In 4.36581 10.25538 4.37535 0.004555 0.00135 0.00364 -In 4.37597 4.37597 10.25051 0.001586 0.001586 -0.002127 -In 1.46414 1.46414 4.3953 0.005282 0.005282 -0.01438 -In 1.46405 4.3902 1.46187 0.007089 -0.01054 0.011073 -In 4.3902 1.46405 1.46187 -0.01054 0.007089 0.011073 -In 4.3903 4.3903 4.39536 -0.01372 -0.01372 -0.017421 -P 0.02079 0.02079 8.79226 0.003258 0.003258 -0.003599 -P 0.04067 8.77376 0.04674 0.004747 -0.007992 -0.008362 -P 8.77376 0.04067 0.04674 -0.007992 0.004747 -0.008362 -P 0.04119 8.78854 5.81172 -0.005568 -0.003178 -0.004095 -P 0.02087 5.83332 8.77227 0.002915 -0.004077 0.008281 -P 8.78854 0.04119 5.81172 -0.003178 -0.005568 -0.004095 -P 8.78888 5.81348 0.04651 -0.004031 -0.001745 -0.00628 -P 5.83332 0.02087 8.77227 -0.004077 0.002915 0.008281 -P 5.81348 8.78888 0.04651 -0.001745 -0.004031 -0.00628 -P 8.77342 5.81353 5.81183 -0.0018 -0.004588 -0.007109 -P 5.81353 8.77342 5.81183 -0.004588 -0.0018 -0.007109 -P 5.8335 5.8335 8.7921 -0.004706 -0.004706 -0.001236 -P 2.92678 8.78115 8.78224 0.005647 -0.005673 0.001333 -P 8.78115 2.92678 8.78224 -0.005673 0.005647 0.001333 -P 8.78108 8.78108 2.92739 -0.006356 -0.006356 0.012919 -P 2.93124 0.00356 -0.00218 0.001505 -0.010163 -0.003247 -P 0.00356 2.93124 -0.00218 -0.010163 0.001505 -0.003247 -P 0.00726 0.00726 2.92334 -0.002701 -0.002701 0.004807 -P 2.92211 0.00282 5.86036 0.008796 -0.001758 -0.007423 -P 0.00282 2.92211 5.86036 -0.001758 0.008796 -0.007423 -P 2.92243 5.85075 11.705 0.005246 0.008122 0.00134 -P 0.00716 5.84676 2.93262 -0.001653 0.003244 0.006819 -P 5.85075 2.92243 11.705 0.008122 0.005246 0.00134 -P 5.84676 0.00716 2.93262 0.003244 -0.001653 0.006819 -P 2.9311 5.85139 5.86027 0.004063 0.003226 -0.009358 -P 5.85139 2.9311 5.86027 0.003226 0.004063 -0.009358 -P 5.8473 5.8473 2.92343 -0.001265 -0.001265 0.005606 -P 2.92726 2.92726 8.78222 0.000963 0.000963 0.001967 -P 2.92703 8.78116 2.92879 0.003085 -0.007426 -0.003334 -P 8.78116 2.92703 2.92879 -0.007426 0.003085 -0.003334 -P 2.92639 2.92639 2.92725 0.008862 0.008862 0.015061 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.32635501 stress="-2.90351 0.22854 0.01239 0.22854 -2.90351 0.01239 0.01239 0.01239 -0.21418" pbc="T T T" -In 8.78079 8.78079 8.78105 0.001631 0.001631 -0.000461 -In 10.28319 10.28319 10.40867 0.136178 0.136178 0.070332 -In 10.28308 7.27781 7.1517 0.138975 -0.130746 -0.044315 -In 7.27781 10.28308 7.1517 -0.130746 0.138975 -0.044315 -In 7.2781 7.2781 10.40874 -0.133655 -0.133655 0.058898 -In 1.45213 10.24139 7.32562 0.001239 0.003969 0.011567 -In 1.45223 7.31994 10.23509 0.001488 -0.001667 0.002521 -In 10.24139 1.45213 7.32562 0.003969 0.001239 0.011567 -In 10.2536 7.30747 1.48737 -0.012992 0.013529 -0.018858 -In 7.31994 1.45223 10.23509 -0.001667 0.001488 0.002521 -In 7.30747 10.2536 1.48737 0.013529 -0.012992 -0.018858 -In 10.25123 10.25123 4.3716 -0.012841 -0.012841 0.023881 -In 10.24237 4.40007 10.23643 0.009583 -0.011086 0.005606 -In 4.40007 10.24237 10.23643 -0.011086 0.009583 0.005606 -In 7.30987 7.30987 4.37154 0.017591 0.017591 0.020171 -In 7.31871 4.40011 7.32432 -0.008362 -0.010549 0.008747 -In 4.40011 7.31871 7.32432 -0.010549 -0.008362 0.008747 -In 1.46481 1.46481 10.24362 0.003646 0.003646 0.001562 -In 1.5006 10.25291 1.50417 -0.038017 0.038225 -0.08211 -In 10.25291 1.5006 1.50417 0.038225 -0.038017 -0.08211 -In 1.49717 7.30408 4.35949 -0.035397 -0.035189 0.101789 -In 1.46444 4.38991 7.31638 -0.000143 -0.004948 0.020005 -In 7.30408 1.49717 4.35949 -0.035189 -0.035397 0.101789 -In 4.38991 1.46444 7.31638 -0.004948 -0.000143 0.020005 -In 7.30087 4.35927 1.49754 -0.040272 0.041949 -0.098477 -In 4.35927 7.30087 1.49754 0.041949 -0.040272 -0.098477 -In 10.26133 4.3598 4.36385 0.034479 0.038001 0.101931 -In 4.3598 10.26133 4.36385 0.038001 0.034479 0.101931 -In 4.39007 4.39007 10.24406 -0.002941 -0.002941 -0.001057 -In 1.46707 1.46707 4.39664 0.02147 0.02147 0.020258 -In 1.46518 4.39 1.45991 0.017956 -0.016759 -0.027363 -In 4.39 1.46518 1.45991 -0.016759 0.017956 -0.027363 -In 4.38778 4.38778 4.39591 -0.022512 -0.022512 0.022456 -P 11.69273 11.69273 8.80705 0.026909 0.026909 -0.004781 -P 0.0522 8.77095 0.06897 -0.010003 -0.014835 -0.011505 -P 8.77095 0.0522 0.06897 -0.014835 -0.010003 -0.011505 -P 0.05153 8.79012 5.78622 -0.018142 0.018607 0.038769 -P 11.69257 5.86872 8.75509 0.020316 -0.026671 0.000388 -P 8.79012 0.05153 5.78622 0.018607 -0.018142 0.038769 -P 8.79027 5.80206 0.06824 0.021872 0.016797 -0.022813 -P 5.86872 11.69257 8.75509 -0.026671 0.020316 0.000388 -P 5.80206 8.79027 0.06824 0.016797 0.021872 -0.022813 -P 8.77133 5.80289 5.78696 -0.030826 0.01824 0.043542 -P 5.80289 8.77133 5.78696 0.01824 -0.030826 0.043542 -P 5.86858 5.86858 8.80681 -0.023124 -0.023124 -0.012618 -P 2.92604 8.78066 8.78081 0.009491 -0.000322 -0.005887 -P 8.78066 2.92604 8.78081 -0.000322 0.009491 -0.005887 -P 8.78069 8.78069 2.92985 -0.001705 -0.001705 -0.021507 -P 2.93015 -0.00053 0.00023 0.011585 -0.007021 -0.038667 -P -0.00053 2.93015 0.00023 -0.007021 0.011585 -0.038667 -P 0.01028 0.01028 2.93064 0.025266 0.025266 -0.051665 -P 2.92178 11.7054 5.85913 -0.01336 0.029122 0.039496 -P 11.7054 2.92178 5.85913 0.029122 -0.01336 0.039496 -P 2.92167 5.85621 11.70317 -0.002528 -0.014795 -0.019403 -P 0.01253 5.84191 2.93873 0.016161 -0.00382 -0.052492 -P 5.85621 2.92167 11.70317 -0.014795 -0.002528 -0.019403 -P 5.84191 0.01253 2.93873 -0.00382 0.016161 -0.052492 -P 2.92964 5.85353 5.85491 0.024367 -0.004419 0.062552 -P 5.85353 2.92964 5.85491 -0.004419 0.024367 0.062552 -P 5.84334 5.84334 2.92949 -0.020269 -0.020269 -0.035461 -P 2.9285 2.9285 8.78038 -0.010822 -0.010822 0.000676 -P 2.93854 8.77621 2.93866 -0.058218 0.031378 -0.065677 -P 8.77621 2.93854 2.93866 0.031378 -0.058218 -0.065677 -P 2.92852 2.92852 2.92558 -0.011065 -0.011065 0.010623 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35033252 stress="-2.1901 0.03303 0.01723 0.03303 -2.1901 0.01724 0.01723 0.01724 -1.364" pbc="T T T" -In 8.78097 8.78097 8.78295 0.000431 0.000431 0.000261 -In 10.32561 10.32561 10.36666 0.006562 0.006562 -0.011526 -In 10.3251 7.23593 7.19863 0.011145 -0.001984 0.01117 -In 7.23593 10.3251 7.19863 -0.001984 0.011145 0.01117 -In 7.23599 7.23599 10.36648 -0.004466 -0.004466 -0.007561 -In 1.4617 10.24395 7.32541 -0.006139 0.000369 -0.000702 -In 1.46188 7.31767 10.23968 -0.008164 0.00318 0.001551 -In 10.24395 1.4617 7.32541 0.000369 -0.006139 -0.000702 -In 10.24804 7.31383 1.4746 -0.003699 0.005821 0.002391 -In 7.31767 1.46188 10.23968 0.00318 -0.008164 0.001551 -In 7.31383 10.24804 1.4746 0.005821 -0.003699 0.002391 -In 10.24758 10.24758 4.38216 -0.001098 -0.001098 -0.00104 -In 10.24391 4.3923 10.23979 0.003411 0.002804 0.001206 -In 4.3923 10.24391 10.23979 0.002804 0.003411 0.001206 -In 7.31375 7.31375 4.38294 0.009162 0.009162 -0.00722 -In 7.31738 4.39277 7.3252 0.004959 -0.000612 7.7e-5 -In 4.39277 7.31738 7.3252 -0.000612 0.004959 7.7e-5 -In 1.47868 1.47868 10.25023 -0.003655 -0.003655 0.000721 -In 1.48818 10.25501 1.48183 -0.003546 0.003661 0.003663 -In 10.25501 1.48818 1.48183 0.003661 -0.003546 0.003663 -In 1.48779 7.30607 4.37501 -0.00464 0.00342 0.000313 -In 1.4789 4.37573 7.31398 -0.007935 0.001 0.001637 -In 7.30607 1.48779 4.37501 0.00342 -0.00464 0.000313 -In 4.37573 1.4789 7.31398 0.001 -0.007935 0.001637 -In 7.30591 4.36652 1.48144 0.005056 -0.001157 0.004131 -In 4.36652 7.30591 1.48144 -0.001157 0.005056 0.004131 -In 10.25551 4.36614 4.37521 -1.8e-5 0.003946 0.003138 -In 4.36614 10.25551 4.37521 0.003946 -1.8e-5 0.003138 -In 4.37586 4.37586 10.25055 0.001756 0.001756 -0.001252 -In 1.46418 1.46418 4.39501 0.004478 0.004478 -0.012354 -In 1.46406 4.39014 1.46197 0.006443 -0.009172 0.009894 -In 4.39014 1.46406 1.46197 -0.009172 0.006443 0.009894 -In 4.39013 4.39013 4.39506 -0.01125 -0.01125 -0.014652 -P 0.02123 0.02123 8.7921 0.003009 0.003009 -0.004104 -P 0.04086 8.77393 0.04623 0.002842 -0.006822 -0.006901 -P 8.77393 0.04086 0.04623 -0.006822 0.002842 -0.006901 -P 0.04128 8.78837 5.81206 -0.005981 -0.002742 -0.003636 -P 0.02125 5.83291 8.7726 0.002872 -0.003774 0.008114 -P 8.78837 0.04128 5.81206 -0.002742 -0.005981 -0.003636 -P 8.7887 5.8133 0.04604 -0.003395 -0.000243 -0.005339 -P 5.83291 0.02125 8.7726 -0.003774 0.002872 0.008114 -P 5.8133 8.7887 0.04604 -0.000243 -0.003395 -0.005339 -P 8.77354 5.81333 5.81219 -0.001126 -0.002515 -0.006179 -P 5.81333 8.77354 5.81219 -0.002515 -0.001126 -0.006179 -P 5.83311 5.83311 8.79192 -0.004383 -0.004383 -0.002183 -P 2.92688 8.7811 8.78232 0.004231 -0.004451 0.001149 -P 8.7811 2.92688 8.78232 -0.004451 0.004231 0.001149 -P 8.78103 8.78103 2.92746 -0.004936 -0.004936 0.011227 -P 2.93091 0.00345 -0.00195 0.001963 -0.008625 -0.00225 -P 0.00345 2.93091 -0.00195 -0.008625 0.001963 -0.00225 -P 0.00688 0.00688 2.92375 -0.002219 -0.002219 0.005621 -P 2.92238 0.00285 5.86008 0.006773 -0.001664 -0.007134 -P 0.00285 2.92238 5.86008 -0.001664 0.006773 -0.007134 -P 2.9227 5.85081 11.70516 0.003812 0.007166 0.001889 -P 0.00679 5.84712 2.93218 -0.001206 0.002423 0.005594 -P 5.85081 2.9227 11.70516 0.007166 0.003812 0.001889 -P 5.84712 0.00679 2.93218 0.002423 -0.001206 0.005594 -P 2.9309 5.85142 5.85992 0.003786 0.002491 -0.00861 -P 5.85142 2.9309 5.85992 0.002491 0.003786 -0.00861 -P 5.84765 5.84765 2.92402 -0.001318 -0.001318 0.005177 -P 2.92731 2.92731 8.78224 0.000392 0.000392 0.001287 -P 2.92721 8.78103 2.92879 0.002026 -0.005931 -0.002814 -P 8.78103 2.92721 2.92879 -0.005931 0.002026 -0.002814 -P 2.92647 2.92647 2.92732 0.007474 0.007474 0.012894 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35037933 stress="-2.16997 0.02152 0.01512 0.02152 -2.16997 0.01512 0.01512 0.01512 -1.40672" pbc="T T T" -In 8.7808 8.7808 8.78298 1.0e-5 1.0e-5 -0.000847 -In 10.32647 10.32647 10.36426 0.006587 0.006587 -0.008533 -In 10.32635 7.23501 7.20071 0.007726 -0.004429 0.008694 -In 7.23501 10.32635 7.20071 -0.004429 0.007726 0.008694 -In 7.235 7.235 10.36478 -0.005074 -0.005074 -0.008326 -In 1.46229 10.24464 7.32561 -0.00358 -0.003362 -0.004709 -In 1.46239 7.31737 10.23986 -0.005043 0.00212 0.001812 -In 10.24464 1.46229 7.32561 -0.003362 -0.00358 -0.004709 -In 10.24707 7.31506 1.47231 -0.002507 0.001472 0.004435 -In 7.31737 1.46239 10.23986 0.00212 -0.005043 0.001812 -In 7.31506 10.24707 1.47231 0.001472 -0.002507 0.004435 -In 10.24652 10.24652 4.38429 0.000958 0.000958 -0.003916 -In 10.24487 4.39126 10.24015 -0.001476 0.004935 0.001442 -In 4.39126 10.24487 10.24015 0.004935 -0.001476 0.001442 -In 7.31542 7.31542 4.38496 0.000482 0.000482 -0.007082 -In 7.31692 4.39168 7.32537 0.003653 0.002597 -0.004339 -In 4.39168 7.31692 7.32537 0.002597 0.003653 -0.004339 -In 1.47907 1.47907 10.25046 -0.002392 -0.002392 0.002758 -In 1.48731 10.25492 1.48295 -0.000898 -0.000566 0.001201 -In 10.25492 1.48731 1.48295 -0.000566 -0.000898 0.001201 -In 1.4866 7.30604 4.37403 0.000193 0.004537 0.002706 -In 1.47893 4.37541 7.31376 -0.003491 0.002834 -0.000747 -In 7.30604 1.4866 4.37403 0.004537 0.000193 0.002706 -In 4.37541 1.47893 7.31376 0.002834 -0.003491 -0.000747 -In 7.30572 4.36744 1.48206 0.004365 -9.3e-5 0.003472 -In 4.36744 7.30572 1.48206 -9.3e-5 0.004365 0.003472 -In 10.25588 4.36714 4.37482 -0.004169 0.002062 0.001677 -In 4.36714 10.25588 4.37482 0.002062 -0.004169 0.001677 -In 4.37553 4.37553 10.25064 0.002282 0.002282 0.001394 -In 1.46428 1.46428 4.39414 0.002021 0.002021 -0.006062 -In 1.4641 4.38995 1.46225 0.004454 -0.005028 0.006349 -In 4.38995 1.4641 1.46225 -0.005028 0.004454 0.006349 -In 4.38964 4.38964 4.39415 -0.003698 -0.003698 -0.006124 -P 0.02253 0.02253 8.79161 0.002187 0.002187 -0.005567 -P 0.04141 8.77443 0.0447 -0.002895 -0.003379 -0.00248 -P 8.77443 0.04141 0.0447 -0.003379 -0.002895 -0.00248 -P 0.04154 8.78785 5.81309 -0.007233 -0.001427 -0.002317 -P 0.02242 5.83168 8.7736 0.002698 -0.002822 0.007525 -P 8.78785 0.04154 5.81309 -0.001427 -0.007233 -0.002317 -P 8.78814 5.81274 0.04464 -0.001479 0.004269 -0.002455 -P 5.83168 0.02242 8.7736 -0.002822 0.002698 0.007525 -P 5.81274 8.78814 0.04464 0.004269 -0.001479 -0.002455 -P 8.7739 5.81272 5.81326 0.000867 0.003699 -0.003452 -P 5.81272 8.7739 5.81326 0.003699 0.000867 -0.003452 -P 5.83195 5.83195 8.79137 -0.003368 -0.003368 -0.004924 -P 2.92715 8.78096 8.78255 -7.0e-6 -0.000801 0.0006 -P 8.78096 2.92715 8.78255 -0.000801 -7.0e-6 0.0006 -P 8.7809 8.7809 2.92765 -0.000702 -0.000702 0.006169 -P 2.92993 0.00312 -0.00125 0.003365 -0.003997 0.000671 -P 0.00312 2.92993 -0.00125 -0.003997 0.003365 0.000671 -P 0.00576 0.00576 2.92496 -0.000687 -0.000687 0.007958 -P 2.92319 0.00295 5.85926 0.000721 -0.001383 -0.00621 -P 0.00295 2.92319 5.85926 -0.001383 0.000721 -0.00621 -P 2.92351 5.851 11.70563 -0.000497 0.004292 0.003483 -P 0.00568 5.84821 2.93086 0.000205 -0.000118 0.002063 -P 5.851 2.92351 11.70563 0.004292 -0.000497 0.003483 -P 5.84821 0.00568 2.93086 -0.000118 0.000205 0.002063 -P 2.93032 5.85152 5.85886 0.002949 0.000294 -0.006313 -P 5.85152 2.93032 5.85886 0.000294 0.002949 -0.006313 -P 5.8487 5.8487 2.92577 -0.001586 -0.001586 0.003737 -P 2.92744 2.92744 8.78231 -0.001333 -0.001333 -0.000736 -P 2.92774 8.78065 2.92881 -0.001186 -0.001452 -0.001267 -P 8.78065 2.92774 2.92881 -0.001452 -0.001186 -0.001267 -P 2.9267 2.9267 2.92754 0.003325 0.003325 0.006421 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3504279 stress="-2.16461 0.01546 0.00962 0.01546 -2.16461 0.00962 0.00962 0.00962 -1.40859" pbc="T T T" -In 8.78081 8.78081 8.78295 -3.0e-5 -3.0e-5 -0.000969 -In 10.32668 10.32668 10.36403 0.005752 0.005752 -0.007742 -In 10.32659 7.23488 7.20095 0.006205 -0.004481 0.008425 -In 7.23488 10.32659 7.20095 -0.004481 0.006205 0.008425 -In 7.23485 7.23485 10.36453 -0.004711 -0.004711 -0.008473 -In 1.46213 10.24449 7.32542 -0.002179 -0.002812 -0.004649 -In 1.46218 7.31746 10.23992 -0.002758 0.001627 0.001956 -In 10.24449 1.46213 7.32542 -0.002812 -0.002179 -0.004649 -In 10.24702 7.31507 1.47257 -0.002117 0.000959 0.003529 -In 7.31746 1.46218 10.23992 0.001627 -0.002758 0.001956 -In 7.31507 10.24702 1.47257 0.000959 -0.002117 0.003529 -In 10.2466 10.2466 4.38406 -2.5e-5 -2.5e-5 -0.002072 -In 10.24478 4.39149 10.24019 -0.002145 0.003423 0.001509 -In 4.39149 10.24478 10.24019 0.003423 -0.002145 0.001509 -In 7.31537 7.31537 4.38462 0.000191 0.000191 -0.004687 -In 7.31708 4.39182 7.3252 0.002995 0.001551 -0.004141 -In 4.39182 7.31708 7.3252 0.001551 0.002995 -0.004141 -In 1.47897 1.47897 10.25055 -0.001582 -0.001582 0.002672 -In 1.48731 10.2549 1.48295 -0.001797 -0.000519 0.000758 -In 10.2549 1.48731 1.48295 -0.000519 -0.001797 0.000758 -In 1.48666 7.30621 4.37417 -0.000643 0.003292 0.001797 -In 1.4788 4.37553 7.31374 -0.002277 0.001846 -0.001307 -In 7.30621 1.48666 4.37417 0.003292 -0.000643 0.001797 -In 4.37553 1.4788 7.31374 0.001846 -0.002277 -0.001307 -In 7.30589 4.3674 1.48216 0.003311 0.001026 0.002486 -In 4.3674 7.30589 1.48216 0.001026 0.003311 0.002486 -In 10.25571 4.36718 4.3749 -0.003356 0.001792 0.000461 -In 4.36718 10.25571 4.3749 0.001792 -0.003356 0.000461 -In 4.37563 4.37563 10.25069 0.001072 0.001072 0.001835 -In 1.46435 1.46435 4.39394 0.00195 0.00195 -0.003961 -In 1.46426 4.38977 1.46247 0.003251 -0.003236 0.004771 -In 4.38977 1.46426 1.46247 -0.003236 0.003251 0.004771 -In 4.38952 4.38952 4.39396 -0.002264 -0.002264 -0.004078 -P 0.02256 0.02256 8.79142 0.002667 0.002667 -0.005661 -P 0.04128 8.77428 0.04467 -0.00353 -0.001101 -0.001445 -P 8.77428 0.04128 0.04467 -0.001101 -0.00353 -0.001445 -P 0.04126 8.78781 5.81296 -0.006185 -0.001431 -0.001513 -P 0.02247 5.83162 8.77385 0.003064 -0.00297 0.005942 -P 8.78781 0.04126 5.81296 -0.001431 -0.006185 -0.001513 -P 8.78811 5.81292 0.04461 -0.001978 0.004085 -0.001516 -P 5.83162 0.02247 8.77385 -0.00297 0.003064 0.005942 -P 5.81292 8.78811 0.04461 0.004085 -0.001978 -0.001516 -P 8.77392 5.81288 5.81309 0.00105 0.00457 -0.001905 -P 5.81288 8.77392 5.81309 0.00457 0.00105 -0.001905 -P 5.83187 5.83187 8.79121 -0.00318 -0.00318 -0.00528 -P 2.92714 8.78094 8.78256 -2.4e-5 -0.000529 0.000208 -P 8.78094 2.92714 8.78256 -0.000529 -2.4e-5 0.000208 -P 8.78088 8.78088 2.92787 -0.000153 -0.000153 0.004206 -P 2.93009 0.00298 -0.00125 0.002305 -0.002805 0.001163 -P 0.00298 2.93009 -0.00125 -0.002805 0.002305 0.001163 -P 0.00578 0.00578 2.92521 -0.000275 -0.000275 0.004187 -P 2.92318 0.00289 5.85906 0.000473 -0.001234 -0.00471 -P 0.00289 2.92318 5.85906 -0.001234 0.000473 -0.00471 -P 2.92346 5.85115 11.70574 -0.000313 0.003178 0.003068 -P 0.00573 5.84816 2.93099 0.000359 6.0e-5 0.002064 -P 5.85115 2.92346 11.70574 0.003178 -0.000313 0.003068 -P 5.84816 0.00573 2.93099 6.0e-5 0.000359 0.002064 -P 2.93045 5.85152 5.85866 0.002046 0.000307 -0.004483 -P 5.85152 2.93045 5.85866 0.000307 0.002046 -0.004483 -P 5.8486 5.8486 2.92584 -0.001305 -0.001305 0.001736 -P 2.92739 2.92739 8.78228 -0.000926 -0.000926 -0.000445 -P 2.92768 8.78061 2.92876 -0.001018 -0.00038 -0.00036 -P 8.78061 2.92768 2.92876 -0.00038 -0.001018 -0.00036 -P 2.92682 2.92682 2.92777 0.001857 0.001857 0.004511 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35045821 stress="-2.15807 -0.00288 -0.00653 -0.00288 -2.15807 -0.00653 -0.00653 -0.00653 -1.4242" pbc="T T T" -In 8.78083 8.78083 8.78285 -0.000187 -0.000187 -0.001336 -In 10.32731 10.32731 10.36337 0.002582 0.002582 -0.004461 -In 10.3273 7.23449 7.20167 0.000892 -0.004177 0.006764 -In 7.23449 10.3273 7.20167 -0.004177 0.000892 0.006764 -In 7.2344 7.2344 10.3638 -0.003096 -0.003096 -0.007957 -In 1.46166 10.24403 7.32487 0.002031 -0.001189 -0.00411 -In 1.46155 7.31773 10.24011 0.004312 0.000179 0.002194 -In 10.24403 1.46166 7.32487 -0.001189 0.002031 -0.00411 -In 10.24685 7.31509 1.47334 -0.000536 -0.000879 0.000521 -In 7.31773 1.46155 10.24011 0.000179 0.004312 0.002194 -In 7.31509 10.24685 1.47334 -0.000879 -0.000536 0.000521 -In 10.24684 10.24684 4.38336 -0.002782 -0.002782 0.003457 -In 10.2445 4.39217 10.24031 -0.004138 -0.001401 0.001545 -In 4.39217 10.2445 10.24031 -0.001401 -0.004138 0.001545 -In 7.31522 7.31522 4.38358 -0.000962 -0.000962 0.002972 -In 7.31754 4.39225 7.32469 0.000904 -0.001391 -0.003179 -In 4.39225 7.31754 7.32469 -0.001391 0.000904 -0.003179 -In 1.47865 1.47865 10.25083 0.001082 0.001082 0.002026 -In 1.48731 10.25485 1.48295 -0.004026 -0.000263 -0.001169 -In 10.25485 1.48731 1.48295 -0.000263 -0.004026 -0.001169 -In 1.48682 7.30673 4.37459 -0.002633 -0.000929 -0.000816 -In 1.4784 4.37589 7.31368 0.001855 -0.001339 -0.002852 -In 7.30673 1.48682 4.37459 -0.000929 -0.002633 -0.000816 -In 4.37589 1.4784 7.31368 -0.001339 0.001855 -0.002852 -In 7.3064 4.36728 1.48248 -0.000146 0.003822 -0.001115 -In 4.36728 7.3064 1.48248 0.003822 -0.000146 -0.001115 -In 10.2552 4.36729 4.37513 -0.000491 0.000638 -0.003317 -In 4.36729 10.2552 4.37513 0.000638 -0.000491 -0.003317 -In 4.37592 4.37592 10.25084 -0.002876 -0.002876 0.002994 -In 1.46457 1.46457 4.39337 0.001469 0.001469 0.00345 -In 1.46476 4.38923 1.46315 -0.000752 0.002521 -0.000372 -In 4.38923 1.46476 1.46315 0.002521 -0.000752 -0.000372 -In 4.38916 4.38916 4.39338 0.002722 0.002722 0.003215 -P 0.02265 0.02265 8.79086 0.004081 0.004081 -0.005962 -P 0.04089 8.77384 0.04458 -0.005402 0.005838 0.001638 -P 8.77384 0.04089 0.04458 0.005838 -0.005402 0.001638 -P 0.04042 8.78772 5.81258 -0.002905 -0.001433 0.000973 -P 0.02263 5.83146 8.77457 0.004148 -0.00339 0.001268 -P 8.78772 0.04042 5.81258 -0.001433 -0.002905 0.000973 -P 8.78801 5.81347 0.0445 -0.003489 0.003459 0.001295 -P 5.83146 0.02263 8.77457 -0.00339 0.004148 0.001268 -P 5.81347 8.78801 0.0445 0.003459 -0.003489 0.001295 -P 8.77397 5.81337 5.81257 0.001588 0.007081 0.002837 -P 5.81337 8.77397 5.81257 0.007081 0.001588 0.002837 -P 5.83163 5.83163 8.79072 -0.002595 -0.002595 -0.006419 -P 2.92711 8.78087 8.7826 -9.3e-5 0.000325 -0.000957 -P 8.78087 2.92711 8.7826 0.000325 -9.3e-5 -0.000957 -P 8.78082 8.78082 2.92854 0.001537 0.001537 -0.001777 -P 2.93059 0.00257 -0.00126 -0.00096 0.000762 0.002794 -P 0.00257 2.93059 -0.00126 0.000762 -0.00096 0.002794 -P 0.00584 0.00584 2.92596 0.000856 0.000856 -0.006964 -P 2.92316 0.00273 5.85846 -0.000316 -0.000842 -0.000292 -P 0.00273 2.92316 5.85846 -0.000842 -0.000316 -0.000292 -P 2.92331 5.85161 11.70608 0.000243 -0.000148 0.001929 -P 0.00589 5.84802 2.93138 0.000702 0.000655 0.001944 -P 5.85161 2.92331 11.70608 -0.000148 0.000243 0.001929 -P 5.84802 0.00589 2.93138 0.000655 0.000702 0.001944 -P 2.93085 5.85154 5.85808 -0.00069 0.0004 0.000919 -P 5.85154 2.93085 5.85808 0.0004 -0.00069 0.000919 -P 5.8483 5.8483 2.92605 -0.000349 -0.000349 -0.004079 -P 2.92722 2.92722 8.78219 0.000304 0.000304 0.000397 -P 2.92748 8.78049 2.92862 -0.000464 0.002879 0.002434 -P 8.78049 2.92748 2.92862 0.002879 -0.000464 0.002434 -P 2.92716 2.92716 2.92847 -0.002598 -0.002598 -0.001307 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35048011 stress="-2.1507 -0.00076 -0.00051 -0.00076 -2.1507 -0.00051 -0.00051 -0.00051 -1.43347" pbc="T T T" -In 8.78082 8.78082 8.78275 0.000224 0.000224 -0.000559 -In 10.3276 10.3276 10.36296 0.002704 0.002704 -0.006356 -In 10.32751 7.23416 7.20223 0.001984 -0.002895 0.006968 -In 7.23416 10.32751 7.20223 -0.002895 0.001984 0.006968 -In 7.23412 7.23412 10.36317 -0.002863 -0.002863 -0.007842 -In 1.46168 10.24386 7.32451 0.001483 -0.001079 -0.003187 -In 1.46168 7.3178 10.24028 0.002344 0.001308 0.002777 -In 10.24386 1.46168 7.32451 -0.001079 0.001483 -0.003187 -In 10.24679 7.31504 1.47354 2.0e-6 -0.000494 0.000419 -In 7.3178 1.46168 10.24028 0.001308 0.002344 0.002777 -In 7.31504 10.24679 1.47354 -0.000494 2.0e-6 0.000419 -In 10.24672 10.24672 4.38342 -0.000781 -0.000781 0.001257 -In 10.24419 4.39223 10.24042 -0.002614 -0.001427 0.002176 -In 4.39223 10.24419 10.24042 -0.001427 -0.002614 0.002176 -In 7.31513 7.31513 4.38353 -0.000261 -0.000261 0.000959 -In 7.3177 4.39225 7.32439 0.00137 -0.001014 -0.002753 -In 4.39225 7.3177 7.32439 -0.001014 0.00137 -0.002753 -In 1.47865 1.47865 10.25101 0.001103 0.001103 0.001312 -In 1.48707 10.25482 1.48288 -0.002317 -0.000168 -0.000877 -In 10.25482 1.48707 1.48288 -0.000168 -0.002317 -0.000877 -In 1.4867 7.30678 4.37463 -0.001693 -0.000225 -0.000103 -In 1.47843 4.37588 7.3135 0.001831 -0.002161 -0.001869 -In 7.30678 1.4867 4.37463 -0.000225 -0.001693 -0.000103 -In 4.37588 1.47843 7.3135 -0.002161 0.001831 -0.001869 -In 7.3065 4.36748 1.48248 0.00075 0.0015 -0.000336 -In 4.36748 7.3065 1.48248 0.0015 0.00075 -0.000336 -In 10.25506 4.36735 4.37498 -0.000395 0.00146 -0.000947 -In 4.36735 10.25506 4.37498 0.00146 -0.000395 -0.000947 -In 4.37581 4.37581 10.25105 -0.001902 -0.001902 0.001512 -In 1.4647 1.4647 4.39345 -0.00041 -0.00041 0.00197 -In 1.46482 4.38926 1.46327 -0.001331 0.002103 -0.000215 -In 4.38926 1.46482 1.46327 0.002103 -0.001331 -0.000215 -In 4.38925 4.38925 4.39345 0.001604 0.001604 0.001654 -P 0.02291 0.02291 8.79038 0.003689 0.003689 -0.004551 -P 0.04049 8.7741 0.04466 -0.003337 0.002818 -0.000272 -P 8.7741 0.04049 0.04466 0.002818 -0.003337 -0.000272 -P 0.04006 8.78761 5.81255 -0.001654 -0.002302 0.00226 -P 0.02292 5.83122 8.7748 0.003897 -0.003641 0.001659 -P 8.78761 0.04006 5.81255 -0.002302 -0.001654 0.00226 -P 8.78778 5.81379 0.04456 -0.002497 0.00277 -0.000179 -P 5.83122 0.02292 8.7748 -0.003641 0.003897 0.001659 -P 5.81379 8.78778 0.04456 0.00277 -0.002497 -0.000179 -P 8.77408 5.8139 5.81263 0.001971 0.003243 0.002309 -P 5.8139 8.77408 5.81263 0.003243 0.001971 0.002309 -P 5.83143 5.83143 8.79024 -0.003763 -0.003763 -0.00429 -P 2.92709 8.78087 8.78255 -2.8e-5 3.0e-5 -0.00147 -P 8.78087 2.92709 8.78255 3.0e-5 -2.8e-5 -0.00147 -P 8.78089 8.78089 2.92858 -7.6e-5 -7.6e-5 -0.001281 -P 2.93064 0.00253 -0.0011 -0.000644 0.000139 0.0019 -P 0.00253 2.93064 -0.0011 0.000139 -0.000644 0.0019 -P 0.0059 0.0059 2.9257 0.000163 0.000163 -0.002269 -P 2.92314 0.00264 5.85832 0.001085 -0.000818 -0.000253 -P 0.00264 2.92314 5.85832 -0.000818 0.001085 -0.000253 -P 2.92329 5.8517 11.70626 0.001125 -0.000335 0.00178 -P 0.00596 5.84803 2.93158 6.0e-6 0.000724 -7.0e-6 -P 5.8517 2.92329 11.70626 -0.000335 0.001125 0.00178 -P 5.84803 0.00596 2.93158 0.000724 6.0e-6 -7.0e-6 -P 2.9309 5.85157 5.85801 -0.001427 0.000939 0.000508 -P 5.85157 2.9309 5.85801 0.000939 -0.001427 0.000508 -P 5.84821 5.84821 2.92585 0.000494 0.000494 -0.001748 -P 2.9272 2.9272 8.78219 0.000151 0.000151 9.5e-5 -P 2.92741 8.78064 2.92873 -0.000556 0.000886 0.000354 -P 8.78064 2.92741 2.92873 0.000886 -0.000556 0.000354 -P 2.92708 2.92708 2.92854 -0.000793 -0.000793 -0.001141 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35042097 stress="-2.13239 0.0052 0.01587 0.0052 -2.13239 0.01587 0.01587 0.01587 -1.4637" pbc="T T T" -In 8.78081 8.78081 8.78246 0.001425 0.001425 0.001821 -In 10.32844 10.32844 10.36178 0.002516 0.002516 -0.011086 -In 10.32811 7.2332 7.20385 0.004549 0.001197 0.006994 -In 7.2332 10.32811 7.20385 0.001197 0.004549 0.006994 -In 7.23331 7.23331 10.36135 -0.001705 -0.001705 -0.006684 -In 1.46174 10.24337 7.32346 0.000326 -0.00019 0.000251 -In 1.46204 7.318 10.24077 -0.002736 0.004234 0.004146 -In 10.24337 1.46174 7.32346 -0.00019 0.000326 0.000251 -In 10.24659 7.3149 1.47411 0.001862 0.000726 -0.000994 -In 7.318 1.46204 10.24077 0.004234 -0.002736 0.004146 -In 7.3149 10.24659 1.47411 0.000726 0.001862 -0.000994 -In 10.24638 10.24638 4.38359 0.004865 0.004865 -0.004375 -In 10.2433 4.39241 10.24076 0.002078 -0.001992 0.003891 -In 4.39241 10.2433 10.24076 -0.001992 0.002078 0.003891 -In 7.31488 7.31488 4.38341 0.002039 0.002039 -0.003656 -In 7.31814 4.39227 7.32353 0.002228 -0.000309 -0.000895 -In 4.39227 7.31814 7.32353 -0.000309 0.002228 -0.000895 -In 1.47864 1.47864 10.25154 0.001654 0.001654 -0.001382 -In 1.48638 10.25474 1.48268 0.002803 0.000297 -2.7e-5 -In 10.25474 1.48638 1.48268 0.000297 0.002803 -2.7e-5 -In 1.48635 7.30694 4.37475 0.00107 0.001194 0.001437 -In 1.47851 4.37587 7.31297 0.002276 -0.00505 0.001376 -In 7.30694 1.48635 4.37475 0.001194 0.00107 0.001437 -In 4.37587 1.47851 7.31297 -0.00505 0.002276 0.001376 -In 7.30679 4.36807 1.48248 0.002652 -0.005355 0.001544 -In 4.36807 7.30679 1.48248 -0.005355 0.002652 0.001544 -In 10.25466 4.36753 4.37456 0.0005 0.003655 0.00572 -In 4.36753 10.25466 4.37456 0.003655 0.0005 0.00572 -In 4.3755 4.3755 10.25165 0.000607 0.000607 -0.003201 -In 1.46508 1.46508 4.39369 -0.006291 -0.006291 -0.001746 -In 1.46499 4.38936 1.46363 -0.003511 0.001294 -0.000465 -In 4.38936 1.46499 1.46363 0.001294 -0.003511 -0.000465 -In 4.3895 4.3895 4.39365 -0.001229 -0.001229 -0.002189 -P 0.02367 0.02367 8.789 0.002539 0.002539 -0.000483 -P 0.03931 8.77483 0.04488 0.00258 -0.005846 -0.005719 -P 8.77483 0.03931 0.04488 -0.005846 0.00258 -0.005719 -P 0.03904 8.7873 5.81248 0.001913 -0.004797 0.005954 -P 0.02373 5.83053 8.77546 0.003172 -0.004383 0.002707 -P 8.7873 0.03904 5.81248 -0.004797 0.001913 0.005954 -P 8.78712 5.81473 0.04471 0.000346 0.000752 -0.004371 -P 5.83053 0.02373 8.77546 -0.004383 0.003172 0.002707 -P 5.81473 8.78712 0.04471 0.000752 0.000346 -0.004371 -P 8.77438 5.81542 5.8128 0.003039 -0.00775 0.00083 -P 5.81542 8.77438 5.8128 -0.00775 0.003039 0.00083 -P 5.83083 5.83083 8.78883 -0.007075 -0.007075 0.001834 -P 2.92706 8.78088 8.78241 0.000177 -0.000829 -0.002911 -P 8.78088 2.92706 8.78241 -0.000829 0.000177 -0.002911 -P 8.78112 8.78112 2.92868 -0.004718 -0.004718 0.000163 -P 2.93078 0.00241 -0.00062 0.000304 -0.001661 -0.000684 -P 0.00241 2.93078 -0.00062 -0.001661 0.000304 -0.000684 -P 0.00608 0.00608 2.92496 -0.001795 -0.001795 0.011134 -P 2.92308 0.00239 5.8579 0.005069 -0.000699 -7.7e-5 -P 0.00239 2.92308 5.8579 -0.000699 0.005069 -7.7e-5 -P 2.92324 5.85196 11.7068 0.003638 -0.000904 0.001313 -P 0.00618 5.84805 2.93215 -0.001956 0.000911 -0.00563 -P 5.85196 2.92324 11.7068 -0.000904 0.003638 0.001313 -P 5.84805 0.00618 2.93215 0.000911 -0.001956 -0.00563 -P 2.93103 5.85166 5.85781 -0.003519 0.002456 -0.000609 -P 5.85166 2.93103 5.85781 0.002456 -0.003519 -0.000609 -P 5.84796 5.84796 2.92527 0.002889 0.002889 0.004931 -P 2.92715 2.92715 8.78221 -0.000276 -0.000276 -0.000772 -P 2.92721 8.78106 2.92906 -0.000823 -0.004808 -0.005605 -P 8.78106 2.92721 2.92906 -0.004808 -0.000823 -0.005605 -P 2.92684 2.92684 2.92874 0.004376 0.004376 -0.000656 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35041642 stress="-2.12473 0.00271 0.0136 0.00271 -2.12473 0.0136 0.0136 0.0136 -1.47072" pbc="T T T" -In 8.78083 8.78083 8.78243 0.001309 0.001309 0.001815 -In 10.32869 10.32869 10.36127 0.002889 0.002889 -0.011453 -In 10.32834 7.23301 7.20437 0.004714 0.000362 0.007501 -In 7.23301 10.32834 7.20437 0.000362 0.004714 0.007501 -In 7.23309 7.23309 10.36079 -0.002196 -0.002196 -0.007259 -In 1.46176 10.24325 7.32322 0.000529 -0.000112 0.000327 -In 1.46206 7.31814 10.24097 -0.002194 0.003625 0.003689 -In 10.24325 1.46176 7.32322 -0.000112 0.000529 0.000327 -In 10.24659 7.31488 1.47421 0.001434 0.000768 -0.001335 -In 7.31814 1.46206 10.24097 0.003625 -0.002194 0.003689 -In 7.31488 10.24659 1.47421 0.000768 0.001434 -0.001335 -In 10.24641 10.24641 4.38353 0.004044 0.004044 -0.003426 -In 10.24314 4.3924 10.24093 0.002024 -0.001918 0.003436 -In 4.3924 10.24314 10.24093 -0.001918 0.002024 0.003436 -In 7.31486 7.31486 4.3833 0.001863 0.001863 -0.002767 -In 7.31829 4.39227 7.32331 0.001821 -0.000336 -0.00072 -In 4.39227 7.31829 7.32331 -0.000336 0.001821 -0.00072 -In 1.47868 1.47868 10.25163 0.001687 0.001687 -0.001111 -In 1.48628 10.25473 1.48263 0.002359 8.2e-5 -0.000143 -In 10.25473 1.48628 1.48263 8.2e-5 0.002359 -0.000143 -In 1.48629 7.307 4.37481 0.00078 0.001291 0.001223 -In 1.47857 4.37576 7.31288 0.002345 -0.004716 0.001348 -In 7.307 1.48629 4.37481 0.001291 0.00078 0.001223 -In 4.37576 1.47857 7.31288 -0.004716 0.002345 0.001348 -In 7.30692 4.36809 1.48251 0.002496 -0.004571 0.001407 -In 4.36809 7.30692 1.48251 -0.004571 0.002496 0.001407 -In 10.25458 4.36765 4.37458 0.000266 0.003442 0.004925 -In 4.36765 10.25458 4.37458 0.003442 0.000266 0.004925 -In 4.37544 4.37544 10.25172 0.000292 0.000292 -0.002832 -In 1.46504 1.46504 4.39371 -0.005486 -0.005486 -0.001557 -In 1.46496 4.38941 1.4637 -0.00305 0.001065 -0.00038 -In 4.38941 1.46496 1.4637 0.001065 -0.00305 -0.00038 -In 4.38953 4.38953 4.39365 -0.001034 -0.001034 -0.001877 -P 0.0239 0.0239 8.78867 0.002634 0.002634 -6.2e-5 -P 0.0391 8.77488 0.04481 0.002758 -0.005159 -0.005687 -P 8.77488 0.0391 0.04481 -0.005159 0.002758 -0.005687 -P 0.03885 8.78713 5.8126 0.002048 -0.003985 0.005498 -P 0.02399 5.83028 8.77567 0.003173 -0.004332 0.00305 -P 8.78713 0.03885 5.8126 -0.003985 0.002048 0.005498 -P 8.78697 5.81496 0.04466 0.000598 0.000227 -0.004572 -P 5.83028 0.02399 8.77567 -0.004332 0.003173 0.00305 -P 5.81496 8.78697 0.04466 0.000227 0.000598 -0.004572 -P 8.77452 5.81561 5.81286 0.002633 -0.007359 0.00103 -P 5.81561 8.77452 5.81286 -0.007359 0.002633 0.00103 -P 5.83054 5.83054 8.78854 -0.006629 -0.006629 0.001786 -P 2.92705 8.78087 8.78232 0.000124 -0.000663 -0.002126 -P 8.78087 2.92705 8.78232 -0.000663 0.000124 -0.002126 -P 8.78107 8.78107 2.92871 -0.004034 -0.004034 0.000108 -P 2.93082 0.00235 -0.00052 -0.000128 -0.001244 -0.000954 -P 0.00235 2.93082 -0.00052 -0.001244 -0.000128 -0.000954 -P 0.00609 0.00609 2.92503 -0.001997 -0.001997 0.010442 -P 2.92317 0.00232 5.8578 0.004461 -0.000383 -0.000148 -P 0.00232 2.92317 5.8578 -0.000383 0.004461 -0.000148 -P 2.9233 5.852 11.70696 0.003267 -0.000972 0.000663 -P 0.00619 5.84808 2.93216 -0.002234 0.001049 -0.005372 -P 5.852 2.9233 11.70696 -0.000972 0.003267 0.000663 -P 5.84808 0.00619 2.93216 0.001049 -0.002234 -0.005372 -P 2.93098 5.85173 5.85776 -0.003239 0.001873 -0.000644 -P 5.85173 2.93098 5.85776 0.001873 -0.003239 -0.000644 -P 5.84797 5.84797 2.92524 0.002948 0.002948 0.005003 -P 2.92714 2.92714 8.78219 -0.00028 -0.00028 -0.000431 -P 2.92714 8.78106 2.92902 -0.000646 -0.004207 -0.00488 -P 8.78106 2.92714 2.92902 -0.004207 -0.000646 -0.00488 -P 2.92688 2.92688 2.92877 0.003824 0.003824 -0.000651 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35039032 stress="-2.10863 -0.00453 0.00726 -0.00453 -2.10863 0.00726 0.00726 0.00726 -1.49992" pbc="T T T" -In 8.78091 8.78091 8.78235 0.000913 0.000913 0.002529 -In 10.32943 10.32943 10.35974 0.002335 0.002335 -0.00928 -In 10.32904 7.23242 7.20593 0.003932 -0.000959 0.006178 -In 7.23242 10.32904 7.20593 -0.000959 0.003932 0.006178 -In 7.23242 7.23242 10.3591 -0.002249 -0.002249 -0.005629 -In 1.46182 10.2429 7.32251 0.000992 0.001137 0.002581 -In 1.46213 7.31855 10.24157 -0.001071 0.000695 0.000629 -In 10.2429 1.46182 7.32251 0.001137 0.000992 0.002581 -In 10.24657 7.31483 1.47454 0.000299 0.001398 -0.003946 -In 7.31855 1.46213 10.24157 0.000695 -0.001071 0.000629 -In 7.31483 10.24657 1.47454 0.001398 0.000299 -0.003946 -In 10.24649 10.24649 4.38336 0.00185 0.00185 -0.000631 -In 10.24267 4.3924 10.24141 0.003238 -0.001688 0.000875 -In 4.3924 10.24267 10.24141 -0.001688 0.003238 0.000875 -In 7.31481 7.31481 4.38298 0.001777 0.001777 0.00103 -In 7.31874 4.39227 7.32266 -0.000525 -0.000372 0.001592 -In 4.39227 7.31874 7.32266 -0.000372 -0.000525 0.001592 -In 1.47878 1.47878 10.2519 0.001482 0.001482 -0.001767 -In 1.48598 10.2547 1.48249 0.002432 -0.000316 0.000116 -In 10.2547 1.48598 1.48249 -0.000316 0.002432 0.000116 -In 1.48611 7.30718 4.37498 0.000916 0.000791 -6.4e-5 -In 1.47877 4.37543 7.3126 0.001941 -0.002849 0.002623 -In 7.30718 1.48611 4.37498 0.000791 0.000916 -6.4e-5 -In 4.37543 1.47877 7.3126 -0.002849 0.001941 0.002623 -In 7.30729 4.36815 1.48261 0.000812 -0.003012 0.000764 -In 4.36815 7.30729 1.48261 -0.003012 0.000812 0.000764 -In 10.25433 4.36801 4.37465 0.000466 0.001731 0.002627 -In 4.36801 10.25433 4.37465 0.001731 0.000466 0.002627 -In 4.37526 4.37526 10.25193 0.000193 0.000193 -0.002792 -In 1.4649 1.4649 4.39377 -0.003129 -0.003129 -0.001467 -In 1.46485 4.38957 1.46391 -0.001595 -0.000168 -0.00105 -In 4.38957 1.46485 1.46391 -0.000168 -0.001595 -0.00105 -In 4.38963 4.38963 4.39365 -0.001004 -0.001004 -0.001195 -P 0.02459 0.02459 8.78769 0.002991 0.002991 0.001101 -P 0.03845 8.77501 0.0446 0.003078 -0.003123 -0.00553 -P 8.77501 0.03845 0.0446 -0.003123 0.003078 -0.00553 -P 0.03827 8.78661 5.81293 0.002242 -0.00162 0.004124 -P 0.02475 5.82952 8.77631 0.003293 -0.004267 0.004293 -P 8.78661 0.03827 5.81293 -0.00162 0.002242 0.004124 -P 8.78654 5.81565 0.04448 0.001327 -0.001123 -0.005116 -P 5.82952 0.02475 8.77631 -0.004267 0.003293 0.004293 -P 5.81565 8.78654 0.04448 -0.001123 0.001327 -0.005116 -P 8.77493 5.81616 5.81303 0.001507 -0.005977 0.001641 -P 5.81616 8.77493 5.81303 -0.005977 0.001507 0.001641 -P 5.82968 5.82968 8.78769 -0.005394 -0.005394 0.00155 -P 2.92704 8.78082 8.78203 -9.2e-5 -0.00014 0.000307 -P 8.78082 2.92704 8.78203 -0.00014 -9.2e-5 0.000307 -P 8.78092 8.78092 2.92879 -0.00193 -0.00193 -3.0e-6 -P 2.93093 0.00216 -0.00024 -0.001331 3.2e-5 -0.00179 -P 0.00216 2.93093 -0.00024 3.2e-5 -0.001331 -0.00179 -P 0.0061 0.0061 2.92523 -0.002506 -0.002506 0.008499 -P 2.92345 0.0021 5.85751 0.00269 0.000555 -0.000282 -P 0.0021 2.92345 5.85751 0.000555 0.00269 -0.000282 -P 2.9235 5.85211 11.70741 0.002185 -0.001198 -0.001301 -P 0.00621 5.84815 2.9322 -0.002956 0.001387 -0.004561 -P 5.85211 2.9235 11.70741 -0.001198 0.002185 -0.001301 -P 5.84815 0.00621 2.9322 0.001387 -0.002956 -0.004561 -P 2.93084 5.85194 5.85758 -0.002431 9.6e-5 -0.000647 -P 5.85194 2.93084 5.85758 9.6e-5 -0.002431 -0.000647 -P 5.84798 5.84798 2.92516 0.003001 0.003001 0.005189 -P 2.92708 2.92708 8.78215 -0.000297 -0.000297 0.000676 -P 2.92695 8.78104 2.92889 -0.000185 -0.002362 -0.002661 -P 8.78104 2.92695 2.92889 -0.002362 -0.000185 -0.002661 -P 2.927 2.927 2.92887 0.002155 0.002155 -0.000617 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35041123 stress="-2.1074 -0.00544 0.00338 -0.00544 -2.1074 0.00338 0.00338 0.00338 -1.50314" pbc="T T T" -In 8.78094 8.78094 8.78244 0.000619 0.000619 0.002045 -In 10.32947 10.32947 10.35949 0.002392 0.002392 -0.008033 -In 10.32914 7.23242 7.20607 0.003536 -0.002081 0.006062 -In 7.23242 10.32914 7.20607 -0.002081 0.003536 0.006062 -In 7.23237 7.23237 10.35899 -0.002637 -0.002637 -0.00571 -In 1.46186 10.24296 7.32264 0.001418 0.001185 0.00199 -In 1.46209 7.31855 10.24157 0.000165 -3.7e-5 0.000383 -In 10.24296 1.46186 7.32264 0.001185 0.001418 0.00199 -In 10.24658 7.31488 1.47439 -0.000237 0.001378 -0.004236 -In 7.31855 1.46209 10.24157 -3.7e-5 0.000165 0.000383 -In 7.31488 10.24658 1.47439 0.001378 -0.000237 -0.004236 -In 10.24655 10.24655 4.38335 0.000425 0.000425 0.001135 -In 10.2428 4.39234 10.24142 0.002424 -0.001996 0.000639 -In 4.39234 10.2428 10.24142 -0.001996 0.002424 0.000639 -In 7.31488 7.31488 4.38303 0.001634 0.001634 0.002539 -In 7.3187 4.39225 7.32275 -0.000855 -0.000979 0.001273 -In 4.39225 7.3187 7.32275 -0.000979 -0.000855 0.001273 -In 1.47882 1.47882 10.25183 0.001437 0.001437 -0.001235 -In 1.48608 10.25469 1.4825 0.001096 -0.000303 -1.3e-5 -In 10.25469 1.48608 1.4825 -0.000303 0.001096 -1.3e-5 -In 1.48615 7.3072 4.37497 9.3e-5 0.000285 -0.00048 -In 1.47883 4.37534 7.31271 0.001783 -0.002299 0.00187 -In 7.3072 1.48615 4.37497 0.000285 9.3e-5 -0.00048 -In 4.37534 1.47883 7.31271 -0.002299 0.001783 0.00187 -In 7.3073 4.36804 1.48263 0.000166 -0.001375 0.000181 -In 4.36804 7.3073 1.48263 -0.001375 0.000166 0.000181 -In 10.25436 4.36805 4.37474 0.000469 0.001258 0.001207 -In 4.36805 10.25436 4.37474 0.001258 0.000469 0.001207 -In 4.37528 4.37528 10.25183 -0.000492 -0.000492 -0.001754 -In 1.4648 1.4648 4.39371 -0.001905 -0.001905 -0.000725 -In 1.4648 4.38955 1.46387 -0.001246 4.9e-5 -0.001196 -In 4.38955 1.4648 1.46387 4.9e-5 -0.001246 -0.001196 -In 4.38959 4.38959 4.3936 -0.000442 -0.000442 -0.000505 -P 0.02466 0.02466 8.78778 0.003229 0.003229 0.00018 -P 0.03859 8.7749 0.04442 0.001704 -0.000836 -0.004285 -P 8.7749 0.03859 0.04442 -0.000836 0.001704 -0.004285 -P 0.03837 8.78658 5.81306 0.001433 -0.001018 0.003445 -P 0.02483 5.82941 8.77642 0.003321 -0.003862 0.003425 -P 8.78658 0.03837 5.81306 -0.001018 0.001433 0.003445 -P 8.7866 5.81558 0.04432 0.000464 -0.000815 -0.004111 -P 5.82941 0.02483 8.77642 -0.003862 0.003321 0.003425 -P 5.81558 8.7866 0.04432 -0.000815 0.000464 -0.004111 -P 8.77496 5.81592 5.81308 0.001198 -0.003246 0.002342 -P 5.81592 8.77496 5.81308 -0.003246 0.001198 0.002342 -P 5.82953 5.82953 8.78779 -0.004315 -0.004315 0.000245 -P 2.92704 8.78082 8.78206 -1.2e-5 -1.5e-5 0.000595 -P 8.78082 2.92704 8.78206 -1.5e-5 -1.2e-5 0.000595 -P 8.78086 8.78086 2.92879 -0.000854 -0.000854 -0.000456 -P 2.93088 0.00217 -0.00032 -0.001508 0.000471 -0.001042 -P 0.00217 2.93088 -0.00032 0.000471 -0.001508 -0.001042 -P 0.00601 0.00601 2.92552 -0.001909 -0.001909 0.004637 -P 2.92353 0.00213 5.85751 0.001671 0.000586 -4.9e-5 -P 0.00213 2.92353 5.85751 0.000586 0.001671 -4.9e-5 -P 2.92357 5.85207 11.70734 0.001465 -0.00105 -0.001059 -P 0.00611 5.8482 2.93204 -0.00227 0.001298 -0.003336 -P 5.85207 2.92357 11.70734 -0.00105 0.001465 -0.001059 -P 5.8482 0.00611 2.93204 0.001298 -0.00227 -0.003336 -P 2.93076 5.85193 5.85757 -0.001816 -0.000251 -0.000217 -P 5.85193 2.93076 5.85757 -0.000251 -0.001816 -0.000217 -P 5.84809 5.84809 2.92535 0.002258 0.002258 0.003378 -P 2.92708 2.92708 8.78218 -0.00012 -0.00012 0.000803 -P 2.92695 8.78096 2.9288 6.2e-5 -0.001055 -0.001267 -P 8.78096 2.92695 2.9288 -0.001055 6.2e-5 -0.001267 -P 2.92707 2.92707 2.92884 0.000864 0.000864 -0.000782 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3504197 stress="-2.10319 -0.00882 -0.01189 -0.00882 -2.10319 -0.01189 -0.01189 -0.01189 -1.51164" pbc="T T T" -In 8.78102 8.78102 8.78269 -0.000697 -0.000697 -0.000221 -In 10.3296 10.3296 10.3588 0.002376 0.002376 -0.002199 -In 10.32943 7.23241 7.20646 0.00149 -0.005044 0.004621 -In 7.23241 10.32943 7.20646 -0.005044 0.00149 0.004621 -In 7.23224 7.23224 10.35867 -0.003315 -0.003315 -0.004758 -In 1.46194 10.24312 7.32299 0.002436 0.001182 -0.000268 -In 1.46198 7.31857 10.24154 0.00429 -0.002386 -0.000641 -In 10.24312 1.46194 7.32299 0.001182 0.002436 -0.000268 -In 10.24662 7.31502 1.47396 -0.001916 0.001275 -0.004351 -In 7.31857 1.46198 10.24154 -0.002386 0.00429 -0.000641 -In 7.31502 10.24662 1.47396 0.001275 -0.001916 -0.004351 -In 10.24672 10.24672 4.38331 -0.004359 -0.004359 0.006403 -In 10.24318 4.39217 10.24144 -0.00071 -0.00243 -0.000321 -In 4.39217 10.24318 10.24144 -0.00243 -0.00071 -0.000321 -In 7.31506 7.31506 4.38317 0.000961 0.000961 0.00691 -In 7.31858 4.39222 7.32299 -0.00174 -0.002501 0.000115 -In 4.39222 7.31858 7.32299 -0.002501 -0.00174 0.000115 -In 1.47895 1.47895 10.25162 0.000981 0.000981 0.000837 -In 1.48636 10.25466 1.48253 -0.003386 8.7e-5 -0.000378 -In 10.25466 1.48636 1.48253 8.7e-5 -0.003386 -0.000378 -In 1.48627 7.30725 4.37494 -0.002513 -0.001386 -0.001651 -In 1.47899 4.37511 7.313 0.000897 1.4e-5 -0.000817 -In 7.30725 1.48627 4.37494 -0.001386 -0.002513 -0.001651 -In 4.37511 1.47899 7.313 1.4e-5 0.000897 -0.000817 -In 7.30733 4.36774 1.4827 -0.00185 0.004223 -0.001707 -In 4.36774 7.30733 1.4827 0.004223 -0.00185 -0.001707 -In 10.25444 4.36817 4.37499 0.000426 -0.000713 -0.003614 -In 4.36817 10.25444 4.37499 -0.000713 0.000426 -0.003614 -In 4.37532 4.37532 10.25153 -0.002571 -0.002571 0.002015 -In 1.46451 1.46451 4.39356 0.002427 0.002427 0.001628 -In 1.46466 4.38952 1.46373 0.000197 0.000648 -0.001309 -In 4.38952 1.46466 1.46373 0.000648 0.000197 -0.001309 -In 4.38948 4.38948 4.39349 0.00146 0.00146 0.001843 -P 0.02486 0.02486 8.78802 0.003958 0.003958 -0.00257 -P 0.03898 8.77457 0.04391 -0.002297 0.006102 -0.000591 -P 8.77457 0.03898 0.04391 0.006102 -0.002297 -0.000591 -P 0.03867 8.78649 5.81341 -0.000907 0.000769 0.001433 -P 0.02505 5.8291 8.77676 0.003445 -0.002678 0.000919 -P 8.78649 0.03867 5.81341 0.000769 -0.000907 0.001433 -P 8.78679 5.81537 0.04384 -0.002181 7.1e-5 -0.001106 -P 5.8291 0.02505 8.77676 -0.002678 0.003445 0.000919 -P 5.81537 8.78679 0.04384 7.1e-5 -0.002181 -0.001106 -P 8.77505 5.81527 5.81322 0.000322 0.004759 0.004414 -P 5.81527 8.77505 5.81322 0.004759 0.000322 0.004414 -P 5.82913 5.82913 8.78805 -0.001084 -0.001084 -0.00364 -P 2.92703 8.78081 8.78213 0.000331 0.000309 0.001502 -P 8.78081 2.92703 8.78213 0.000309 0.000331 0.001502 -P 8.7807 8.7807 2.92878 0.002285 0.002285 -0.001689 -P 2.93073 0.0022 -0.00053 -0.002148 0.001831 0.001163 -P 0.0022 2.93073 -0.00053 0.001831 -0.002148 0.001163 -P 0.00577 0.00577 2.92632 -0.000195 -0.000195 -0.006712 -P 2.92376 0.00222 5.85753 -0.001241 0.000786 0.000607 -P 0.00222 2.92376 5.85753 0.000786 -0.001241 0.000607 -P 2.92375 5.85193 11.70716 -0.000525 -0.000671 -0.000361 -P 0.00582 5.84832 2.93159 -0.000327 0.001141 0.00026 -P 5.85193 2.92375 11.70716 -0.000671 -0.000525 -0.000361 -P 5.84832 0.00582 2.93159 0.001141 -0.000327 0.00026 -P 2.93055 5.85191 5.85753 -3.0e-5 -0.001229 0.001061 -P 5.85191 2.93055 5.85753 -0.001229 -3.0e-5 0.001061 -P 5.84838 5.84838 2.92586 0.000204 0.000204 -0.00187 -P 2.92705 2.92705 8.78225 0.000464 0.000464 0.001319 -P 2.92696 8.78073 2.92856 0.000864 0.002917 0.002966 -P 8.78073 2.92696 2.92856 0.002917 0.000864 0.002966 -P 2.92726 2.92726 2.92877 -0.002898 -0.002898 -0.00119 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33526318 stress="-2.87125 -0.21997 -0.05234 -0.21997 -2.87125 -0.05235 -0.05234 -0.05235 -0.28885" pbc="T T T" -In 8.78087 8.78087 8.7813 0.000688 0.000688 -0.005452 -In 10.2898 10.2898 10.41292 0.079822 0.079822 0.025479 -In 10.28963 7.27104 7.14691 0.086067 -0.068104 0.027205 -In 7.27104 10.28963 7.14691 -0.068104 0.086067 0.027205 -In 7.27149 7.27149 10.41303 -0.075883 -0.075883 0.006333 -In 1.4521 10.24173 7.32539 0.002563 -0.000642 0.023196 -In 1.45226 7.31964 10.23499 0.001776 0.003595 0.006058 -In 10.24173 1.4521 7.32539 -0.000642 0.002563 0.023196 -In 10.25312 7.30783 1.48654 -0.010609 0.013912 -0.012297 -In 7.31964 1.45226 10.23499 0.003595 0.001776 0.006058 -In 7.30783 10.25312 1.48654 0.013912 -0.010609 -0.012297 -In 10.24938 10.24938 4.37546 0.016182 0.016182 -0.041182 -In 10.24327 4.39919 10.2371 -0.003762 0.000921 -0.005381 -In 4.39919 10.24327 10.2371 0.000921 -0.003762 -0.005381 -In 7.31162 7.31162 4.37537 -0.006465 -0.006465 -0.046269 -In 7.3177 4.39926 7.32334 0.00807 0.001293 0.034622 -In 4.39926 7.3177 7.32334 0.001293 0.00807 0.034622 -In 1.46457 1.46457 10.24336 0.010684 0.010684 0.007577 -In 1.49988 10.25362 1.50221 -0.046404 0.046963 -0.090196 -In 10.25362 1.49988 1.50221 0.046963 -0.046404 -0.090196 -In 1.49448 7.30087 4.36719 -0.002366 0.010185 0.000678 -In 1.46399 4.3907 7.31589 0.009105 -0.02429 0.042203 -In 7.30087 1.49448 4.36719 0.010185 -0.002366 0.000678 -In 4.3907 1.46399 7.31589 -0.02429 0.009105 0.042203 -In 7.29582 4.36353 1.49174 0.040745 -0.020582 -0.037853 -In 4.36353 7.29582 1.49174 -0.020582 0.040745 -0.037853 -In 10.26693 4.36436 4.37408 -0.053621 -0.026111 -0.047069 -In 4.36436 10.26693 4.37408 -0.026111 -0.053621 -0.047069 -In 4.39095 4.39095 10.24405 -0.023085 -0.023085 -0.001736 -In 1.46878 1.46878 4.39906 -0.001198 -0.001198 -0.01791 -In 1.46579 4.39021 1.45911 0.015583 -0.030822 -0.026512 -In 4.39021 1.46579 1.45911 -0.030822 0.015583 -0.026512 -In 4.38669 4.38669 4.39792 -0.013255 -0.013255 -0.005888 -P 11.69301 11.69301 8.80803 0.037155 0.037155 -0.028421 -P 0.05149 8.77081 0.06903 -0.001327 -0.020627 -0.019609 -P 8.77081 0.05149 0.06903 -0.020627 -0.001327 -0.019609 -P 0.05043 8.79014 5.78698 -0.005854 0.029139 0.045452 -P 11.69275 5.86854 8.7546 0.028642 -0.038824 0.010911 -P 8.79014 0.05043 5.78698 0.029139 -0.005854 0.045452 -P 8.79038 5.80306 0.06788 0.032354 0.005716 -0.028355 -P 5.86854 11.69275 8.7546 -0.038824 0.028642 0.010911 -P 5.80306 8.79038 0.06788 0.005716 0.032354 -0.028355 -P 8.77142 5.80437 5.78816 -0.050797 -0.001828 0.044165 -P 5.80437 8.77142 5.78816 -0.001828 -0.050797 0.044165 -P 5.86832 5.86832 8.80766 -0.031561 -0.031561 -0.037946 -P 2.92632 8.78067 8.78092 0.009257 -0.000762 -0.011388 -P 8.78067 2.92632 8.78092 -0.000762 0.009257 -0.011388 -P 8.78073 8.78073 2.92825 -0.003346 -0.003346 -0.000432 -P 2.9309 -0.00196 -0.0011 0.002589 0.018674 -0.033324 -P -0.00196 2.9309 -0.0011 0.018674 0.002589 -0.033324 -P 0.01207 0.01207 2.92583 0.004261 0.004261 0.016587 -P 2.9222 11.70506 5.85852 -0.030956 0.053855 0.07577 -P 11.70506 2.9222 5.85852 0.053855 -0.030956 0.07577 -P 2.92203 5.85674 11.70438 -0.012047 -0.034703 -0.055973 -P 0.01333 5.8415 2.93515 0.008439 0.002314 -0.007822 -P 5.85674 2.92203 11.70438 -0.034703 -0.012047 -0.055973 -P 5.8415 0.01333 2.93515 0.002314 0.008439 -0.007822 -P 2.9301 5.85451 5.85704 0.029124 -0.027765 0.054596 -P 5.85451 2.9301 5.85704 -0.027765 0.029124 0.054596 -P 5.84146 5.84146 2.92402 0.005161 0.005161 0.056996 -P 2.92764 2.92764 8.78099 0.000667 0.000667 -0.011759 -P 2.931 8.77848 2.93112 0.058767 -0.004841 0.049031 -P 8.77848 2.931 2.93112 -0.004841 0.058767 0.049031 -P 2.92777 2.92777 2.92602 -0.001829 -0.001829 0.007808 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34267033 stress="-2.84591 -0.09241 -0.01355 -0.09241 -2.84591 -0.01355 -0.01355 -0.01355 -0.37515" pbc="T T T" -In 8.78093 8.78093 8.78105 0.002604 0.002604 0.002933 -In 10.29542 10.29542 10.41515 0.045702 0.045702 -0.018244 -In 10.29558 7.26602 7.14742 0.042635 -0.042425 0.042755 -In 7.26602 10.29558 7.14742 -0.042425 0.042635 0.042755 -In 7.26609 7.26609 10.41424 -0.043713 -0.043713 -0.028365 -In 1.45223 10.24176 7.32659 0.006889 0.002058 0.018964 -In 1.45236 7.31977 10.2353 0.005418 0.000867 -0.008571 -In 10.24176 1.45223 7.32659 0.002058 0.006889 0.018964 -In 10.25245 7.30865 1.48571 -0.003706 0.006054 -0.002496 -In 7.31977 1.45236 10.2353 0.000867 0.005418 -0.008571 -In 7.30865 10.25245 1.48571 0.006054 -0.003706 -0.002496 -In 10.24988 10.24988 4.37402 0.011841 0.011841 -0.026423 -In 10.24325 4.39907 10.23695 -0.003503 -0.001275 -0.014154 -In 4.39907 10.24325 10.23695 -0.001275 -0.003503 -0.014154 -In 7.31162 7.31162 4.37364 -0.007297 -0.007297 -0.023735 -In 7.31793 4.39916 7.32501 0.002107 -3.2e-5 0.026274 -In 4.39916 7.31793 7.32501 -3.2e-5 0.002107 0.026274 -In 1.4651 1.4651 10.24372 0.015706 0.015706 -0.009423 -In 1.49724 10.25629 1.49696 -0.01041 0.013479 -0.043736 -In 10.25629 1.49724 1.49696 0.013479 -0.01041 -0.043736 -In 1.49381 7.30078 4.36877 0.011693 0.010602 0.004893 -In 1.46439 4.38955 7.31807 0.019105 -0.019292 0.033803 -In 7.30078 1.49381 4.36877 0.010602 0.011693 0.004893 -In 4.38955 1.46439 7.31807 -0.019292 0.019105 0.033803 -In 7.297 4.36327 1.48854 0.026423 -0.018105 -0.015151 -In 4.36327 7.297 1.48854 -0.018105 0.026423 -0.015151 -In 10.26517 4.36387 4.3736 -0.028264 -0.020768 -0.014203 -In 4.36387 10.26517 4.3736 -0.020768 -0.028264 -0.014203 -In 4.38989 4.38989 10.24396 -0.021154 -0.021154 -0.021725 -In 1.46906 1.46906 4.39858 -0.002658 -0.002658 -0.003122 -In 1.46676 4.38859 1.45752 0.008855 -0.018936 -0.01424 -In 4.38859 1.46676 1.45752 -0.018936 0.008855 -0.01424 -In 4.38576 4.38576 4.398 -0.005446 -0.005446 0.004501 -P 11.69506 11.69506 8.8067 0.033351 0.033351 -0.01144 -P 0.05127 8.76967 0.06798 -0.001784 -0.015665 -0.016671 -P 8.76967 0.05127 0.06798 -0.015665 -0.001784 -0.016671 -P 0.0499 8.79172 5.78958 -0.001345 0.019544 0.022979 -P 11.69433 5.86642 8.75509 0.034399 -0.036797 0.023113 -P 8.79172 0.0499 5.78958 0.019544 -0.001345 0.022979 -P 8.79214 5.80357 0.06628 0.020634 0.003255 -0.021773 -P 5.86642 11.69433 8.75509 -0.036797 0.034399 0.023113 -P 5.80357 8.79214 0.06628 0.003255 0.020634 -0.021773 -P 8.7687 5.80456 5.79078 -0.020997 0.000942 0.024101 -P 5.80456 8.7687 5.79078 0.000942 -0.020997 0.024101 -P 5.86657 5.86657 8.80578 -0.034235 -0.034235 -0.015578 -P 2.92687 8.78063 8.78032 0.001217 0.000273 0.003461 -P 8.78063 2.92687 8.78032 0.000273 0.001217 0.003461 -P 8.78055 8.78055 2.92791 0.001395 0.001395 -0.001154 -P 2.93119 -0.00123 -0.00316 0.001838 0.017144 -0.027774 -P -0.00123 2.93119 -0.00316 0.017144 0.001838 -0.027774 -P 0.01266 0.01266 2.92576 0.002299 0.002299 0.0081 -P 2.92062 0.00037 5.86247 -0.009614 0.021274 0.034706 -P 0.00037 2.92062 5.86247 0.021274 -0.009614 0.034706 -P 2.92146 5.85498 11.70161 -0.006333 -0.019849 -0.034768 -P 0.01395 5.84154 2.93402 0.003545 -0.002051 -0.002561 -P 5.85498 2.92146 11.70161 -0.019849 -0.006333 -0.034768 -P 5.84154 0.01395 2.93402 -0.002051 0.003545 -0.002561 -P 2.93176 5.85321 5.86041 0.00767 -0.018861 0.033312 -P 5.85321 2.93176 5.86041 -0.018861 0.00767 0.033312 -P 5.84136 5.84136 2.92599 -0.000163 -0.000163 0.01344 -P 2.92751 2.92751 8.78048 -0.000608 -0.000608 0.006987 -P 2.93265 8.77868 2.93224 0.012735 0.003139 0.010257 -P 8.77868 2.93265 2.93224 0.003139 0.012735 0.010257 -P 2.92752 2.92752 2.92652 -0.001407 -0.001407 -0.00179 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34494142 stress="-2.79839 0.05082 0.03141 0.05082 -2.79839 0.03141 0.03141 0.03141 -0.46388" pbc="T T T" -In 8.78099 8.78099 8.78077 0.004667 0.004667 0.011766 -In 10.30197 10.30197 10.41774 0.007148 0.007148 -0.068362 -In 10.3025 7.26017 7.14801 -0.007631 -0.012936 0.060052 -In 7.26017 10.3025 7.14801 -0.012936 -0.007631 0.060052 -In 7.25979 7.25979 10.41564 -0.007196 -0.007196 -0.067983 -In 1.45238 10.2418 7.32799 0.011965 0.005242 0.014308 -In 1.45247 7.31993 10.23566 0.009684 -0.00229 -0.025586 -In 10.2418 1.45238 7.32799 0.005242 0.011965 0.014308 -In 10.25167 7.30961 1.48474 0.004305 -0.003034 0.008891 -In 7.31993 1.45247 10.23566 -0.00229 0.009684 -0.025586 -In 7.30961 10.25167 1.48474 -0.003034 0.004305 0.008891 -In 10.25047 10.25047 4.37234 0.006913 0.006913 -0.009536 -In 10.24322 4.39892 10.23677 -0.003253 -0.003802 -0.024495 -In 4.39892 10.24322 10.23677 -0.003802 -0.003253 -0.024495 -In 7.31162 7.31162 4.37163 -0.008275 -0.008275 0.002226 -In 7.3182 4.39905 7.32695 -0.004818 -0.001553 0.016968 -In 4.39905 7.3182 7.32695 -0.001553 -0.004818 0.016968 -In 1.46572 1.46572 10.24414 0.021754 0.021754 -0.029417 -In 1.49417 10.25941 1.49084 0.030342 -0.024303 0.009508 -In 10.25941 1.49417 1.49084 -0.024303 0.030342 0.009508 -In 1.49303 7.30067 4.37061 0.027908 0.011165 0.009827 -In 1.46486 4.38821 7.3206 0.03093 -0.013565 0.024266 -In 7.30067 1.49303 4.37061 0.011165 0.027908 0.009827 -In 4.38821 1.46486 7.3206 -0.013565 0.03093 0.024266 -In 7.29837 4.36298 1.48481 0.010235 -0.015527 0.011072 -In 4.36298 7.29837 1.48481 -0.015527 0.010235 0.011072 -In 10.26311 4.3633 4.37303 0.000724 -0.01402 0.023525 -In 4.3633 10.26311 4.37303 -0.01402 0.000724 0.023525 -In 4.38864 4.38864 10.24385 -0.019058 -0.019058 -0.045364 -In 1.46938 1.46938 4.39802 -0.004296 -0.004296 0.014078 -In 1.46788 4.3867 1.45567 0.00117 -0.005277 -0.000103 -In 4.3867 1.46788 1.45567 -0.005277 0.00117 -0.000103 -In 4.38467 4.38467 4.3981 0.00358 0.00358 0.016668 -P 11.69746 11.69746 8.80515 0.029068 0.029068 0.008479 -P 0.05102 8.76834 0.06677 -0.0026 -0.009781 -0.013402 -P 8.76834 0.05102 0.06677 -0.009781 -0.0026 -0.013402 -P 0.04927 8.79355 5.79261 0.003579 0.008323 -0.002986 -P 11.69617 5.86394 8.75566 0.041399 -0.034745 0.037594 -P 8.79355 0.04927 5.79261 0.008323 0.003579 -0.002986 -P 8.79419 5.80416 0.06441 0.006878 0.000707 -0.01431 -P 5.86394 11.69617 8.75566 -0.034745 0.041399 0.037594 -P 5.80416 8.79419 0.06441 0.000707 0.006878 -0.01431 -P 8.76553 5.8048 5.79383 0.013761 0.00468 0.000917 -P 5.8048 8.76553 5.79383 0.00468 0.013761 0.000917 -P 5.86453 5.86453 8.8036 -0.037519 -0.037519 0.010605 -P 2.92752 8.78059 8.77963 -0.008159 0.001553 0.02079 -P 8.78059 2.92752 8.77963 0.001553 -0.008159 0.02079 -P 8.78035 8.78035 2.92751 0.006948 0.006948 -0.002 -P 2.93153 -0.0004 -0.00556 0.000983 0.015354 -0.021269 -P -0.0004 2.93153 -0.00556 0.015354 0.000983 -0.021269 -P 0.01334 0.01334 2.92568 1.3e-5 1.3e-5 -0.001983 -P 2.91878 0.00367 5.86708 0.014358 -0.016139 -0.012628 -P 0.00367 2.91878 5.86708 -0.016139 0.014358 -0.012628 -P 2.92079 5.85293 11.69839 0.000163 -0.002508 -0.010062 -P 0.01467 5.84159 2.93269 -0.002118 -0.007008 0.003493 -P 5.85293 2.92079 11.69839 -0.002508 0.000163 -0.010062 -P 5.84159 0.01467 2.93269 -0.007008 -0.002118 0.003493 -P 2.93369 5.85169 5.86433 -0.017143 -0.008739 0.008665 -P 5.85169 2.93369 5.86433 -0.008739 -0.017143 0.008665 -P 5.84124 5.84124 2.92829 -0.006382 -0.006382 -0.036903 -P 2.92735 2.92735 8.77989 -0.00207 -0.00207 0.029012 -P 2.93458 8.7789 2.93356 -0.039897 0.011046 -0.034169 -P 8.7789 2.93458 2.93356 0.011046 -0.039897 -0.034169 -P 2.92723 2.92723 2.92712 -0.000906 -0.000906 -0.013014 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34731001 stress="-2.74989 0.02774 0.01693 0.02774 -2.74989 0.01693 0.01693 0.01693 -0.56162" pbc="T T T" -In 8.78132 8.78132 8.78145 0.003978 0.003978 0.009951 -In 10.30468 10.30468 10.41408 0.001821 0.001821 -0.05177 -In 10.30437 7.25731 7.15219 0.00114 -0.003885 0.049955 -In 7.25731 10.30437 7.15219 -0.003885 0.00114 0.049955 -In 7.25715 7.25715 10.4116 -0.002544 -0.002544 -0.051937 -In 1.45323 10.24216 7.32942 0.007164 0.005406 0.00273 -In 1.45316 7.31983 10.23408 0.007523 -0.003431 -0.002671 -In 10.24216 1.45323 7.32942 0.005406 0.007164 0.00273 -In 10.25169 7.30974 1.485 0.006531 -0.006267 0.004974 -In 7.31983 1.45316 10.23408 -0.003431 0.007523 -0.002671 -In 7.30974 10.25169 1.485 -0.006267 0.006531 0.004974 -In 10.25113 10.25113 4.37113 0.004302 0.004302 0.000213 -In 10.24299 4.39862 10.23508 0.001228 -0.00545 -0.004079 -In 4.39862 10.24299 10.23508 -0.00545 0.001228 -0.004079 -In 7.31108 7.31108 4.37109 -0.005919 -0.005919 0.002216 -In 7.31797 4.3989 7.32874 -0.002246 -0.003388 0.002858 -In 4.3989 7.31797 7.32874 -0.003388 -0.002246 0.002858 -In 1.46737 1.46737 10.24233 0.011487 0.011487 -0.008582 -In 1.49513 10.25886 1.48938 0.012575 -0.006436 -0.003041 -In 10.25886 1.49513 1.48938 -0.006436 0.012575 -0.003041 -In 1.49462 7.30138 4.3719 0.010063 0.002446 0.006248 -In 1.46707 4.38685 7.32308 0.014915 -0.014766 0.006421 -In 7.30138 1.49462 4.3719 0.002446 0.010063 0.006248 -In 4.38685 1.46707 7.32308 -0.014766 0.014915 0.006421 -In 7.29952 4.36184 1.48427 0.003281 -0.009781 -0.001988 -In 4.36184 7.29952 1.48427 -0.009781 0.003281 -0.001988 -In 10.26245 4.36217 4.3744 0.001847 -0.005544 0.010612 -In 4.36217 10.26245 4.3744 -0.005544 0.001847 0.010612 -In 4.38695 4.38695 10.2408 -0.012059 -0.012059 -0.009104 -In 1.46921 1.46921 4.39876 -0.003457 -0.003457 0.010204 -In 1.46834 4.38571 1.45503 -0.004416 0.005083 -0.001022 -In 4.38571 1.46834 1.45503 0.005083 -0.004416 -0.001022 -In 4.38454 4.38454 4.39924 0.004683 0.004683 0.007701 -P 11.70021 11.70021 8.80518 0.025839 0.025839 0.001507 -P 0.05077 8.76724 0.06546 -0.004146 0.002856 -0.017146 -P 8.76724 0.05077 0.06546 0.002856 -0.004146 -0.017146 -P 0.0493 8.79473 5.79345 -0.002762 -0.006074 0.006092 -P 11.69955 5.86079 8.75835 0.030219 -0.025437 0.015789 -P 8.79473 0.0493 5.79345 -0.006074 -0.002762 0.006092 -P 8.79535 5.80441 0.06283 -0.007467 0.003419 -0.012845 -P 5.86079 11.69955 8.75835 -0.025437 0.030219 0.015789 -P 5.80441 8.79535 0.06283 0.003419 -0.007467 -0.012845 -P 8.76536 5.80519 5.79493 0.012949 0.001877 0.003717 -P 5.80519 8.76536 5.79493 0.001877 0.012949 0.003717 -P 5.86134 5.86134 8.80356 -0.027526 -0.027526 0.004717 -P 2.9272 8.78068 8.78078 -0.003962 0.000161 0.007661 -P 8.78068 2.9272 8.78078 0.000161 -0.003962 0.007661 -P 8.78074 8.78074 2.92724 0.002044 0.002044 0.002406 -P 2.93171 0.00091 -0.00779 -0.001571 0.003742 -0.011415 -P 0.00091 2.93171 -0.00779 0.003742 -0.001571 -0.011415 -P 0.01358 0.01358 2.92552 0.002811 0.002811 -0.016391 -P 2.9191 0.00372 5.86782 0.014778 -0.00842 -0.005565 -P 0.00372 2.9191 5.86782 -0.00842 0.014778 -0.005565 -P 2.92057 5.85206 11.69661 0.006564 0.00159 -0.002125 -P 0.01477 5.84114 2.93247 0.001114 -0.006599 0.014847 -P 5.85206 2.92057 11.69661 0.00159 0.006564 -0.002125 -P 5.84114 0.01477 2.93247 -0.006599 0.001114 0.014847 -P 2.93321 5.8506 5.86624 -0.009591 0.000896 0.002387 -P 5.8506 2.93321 5.86624 0.000896 -0.009591 0.002387 -P 5.84078 5.84078 2.92663 -0.006297 -0.006297 -0.0284 -P 2.92716 2.92716 8.78161 -0.002677 -0.002677 0.010319 -P 2.93259 8.77971 2.93174 -0.020021 0.005932 -0.014108 -P 8.77971 2.93259 2.93174 0.005932 -0.020021 -0.014108 -P 2.92707 2.92707 2.92645 -0.000125 -0.000125 0.000378 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34748747 stress="-2.67729 0.00041 -0.00253 0.00041 -2.67729 -0.00252 -0.00253 -0.00252 -0.6937" pbc="T T T" -In 8.78176 8.78176 8.78235 0.003074 0.003074 0.007608 -In 10.30827 10.30827 10.40926 -0.005373 -0.005373 -0.030285 -In 10.30683 7.25353 7.15773 0.012562 0.007827 0.037274 -In 7.25353 10.30683 7.15773 0.007827 0.012562 0.037274 -In 7.25368 7.25368 10.40627 0.003711 0.003711 -0.031222 -In 1.45435 10.24263 7.33131 0.000792 0.00568 -0.012474 -In 1.45406 7.3197 10.232 0.00459 -0.004943 0.027547 -In 10.24263 1.45435 7.33131 0.00568 0.000792 -0.012474 -In 10.25172 7.3099 1.48534 0.009534 -0.010603 -0.000123 -In 7.3197 1.45406 10.232 -0.004943 0.00459 0.027547 -In 7.3099 10.25172 1.48534 -0.010603 0.009534 -0.000123 -In 10.252 10.252 4.36954 0.000887 0.000887 0.013023 -In 10.2427 4.39822 10.23285 0.007146 -0.00755 0.022793 -In 4.39822 10.2427 10.23285 -0.00755 0.007146 0.022793 -In 7.31035 7.31035 4.37038 -0.002883 -0.002883 0.002148 -In 7.31767 4.39871 7.3311 0.001125 -0.005777 -0.015661 -In 4.39871 7.31767 7.3311 -0.005777 0.001125 -0.015661 -In 1.46956 1.46956 10.23993 -0.002323 -0.002323 0.019165 -In 1.4964 10.25813 1.48745 -0.010919 0.01734 -0.019804 -In 10.25813 1.4964 1.48745 0.01734 -0.010919 -0.019804 -In 1.49672 7.30231 4.37359 -0.013267 -0.009 0.001621 -In 1.47 4.38505 7.32635 -0.006278 -0.016262 -0.017095 -In 7.30231 1.49672 4.37359 -0.009 -0.013267 0.001621 -In 4.38505 1.47 7.32635 -0.016262 -0.006278 -0.017095 -In 7.30104 4.36035 1.48356 -0.006014 -0.002249 -0.019197 -In 4.36035 7.30104 1.48356 -0.002249 -0.006014 -0.019197 -In 10.26159 4.36068 4.37621 0.003396 0.005556 -0.006344 -In 4.36068 10.26159 4.37621 0.005556 0.003396 -0.006344 -In 4.38472 4.38472 10.23677 -0.002632 -0.002632 0.03921 -In 1.46898 1.46898 4.39974 -0.002371 -0.002371 0.005129 -In 1.46895 4.38439 1.45419 -0.011804 0.018749 -0.002292 -In 4.38439 1.46895 1.45419 0.018749 -0.011804 -0.002292 -In 4.38436 4.38436 4.40075 0.006124 0.006124 -0.004049 -P 11.70384 11.70384 8.80522 0.02169 0.02169 -0.007792 -P 0.05043 8.76578 0.06373 -0.006267 0.019417 -0.022149 -P 8.76578 0.05043 0.06373 0.019417 -0.006267 -0.022149 -P 0.04933 8.79629 5.79456 -0.011015 -0.024797 0.017962 -P 11.70401 5.85662 8.7619 0.015612 -0.01337 -0.013072 -P 8.79629 0.04933 5.79456 -0.024797 -0.011015 0.017962 -P 8.79688 5.80474 0.06073 -0.026254 0.007116 -0.010978 -P 5.85662 11.70401 8.7619 -0.01337 0.015612 -0.013072 -P 5.80474 8.79688 0.06073 0.007116 -0.026254 -0.010978 -P 8.76514 5.8057 5.79639 0.011834 -0.001674 0.007465 -P 5.8057 8.76514 5.79639 -0.001674 0.011834 0.007465 -P 5.85713 5.85713 8.8035 -0.014288 -0.014288 -0.00325 -P 2.92677 8.78079 8.78229 0.001595 -0.001652 -0.009789 -P 8.78079 2.92677 8.78229 -0.001652 0.001595 -0.009789 -P 8.78126 8.78126 2.92688 -0.004418 -0.004418 0.008196 -P 2.93195 0.00264 -0.01074 -0.004881 -0.011652 0.00168 -P 0.00264 2.93195 -0.01074 -0.011652 -0.004881 0.00168 -P 0.01389 0.01389 2.92531 0.006525 0.006525 -0.035328 -P 2.91953 0.0038 5.86879 0.015263 0.001757 0.00371 -P 0.0038 2.91953 5.86879 0.001757 0.015263 0.00371 -P 2.92028 5.85092 11.69427 0.014971 0.007013 0.008399 -P 0.01491 5.84055 2.93218 0.0053 -0.006099 0.029653 -P 5.85092 2.92028 11.69427 0.007013 0.014971 0.008399 -P 5.84055 0.01491 2.93218 -0.006099 0.0053 0.029653 -P 2.93258 5.84915 5.86877 0.000388 0.013669 -0.006011 -P 5.84915 2.93258 5.86877 0.013669 0.000388 -0.006011 -P 5.84017 5.84017 2.92443 -0.006159 -0.006159 -0.017167 -P 2.9269 2.9269 8.78389 -0.003553 -0.003553 -0.01482 -P 2.92996 8.78078 2.92934 0.006274 -0.001087 0.012567 -P 8.78078 2.92996 2.92934 -0.001087 0.006274 0.012567 -P 2.92686 2.92686 2.92558 0.000896 0.000896 0.01807 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3485934 stress="-2.616 -0.01658 0.00498 -0.01658 -2.616 0.00498 0.00498 0.00498 -0.77276" pbc="T T T" -In 8.78223 8.78223 8.78342 -0.000563 -0.000563 -0.00046 -In 10.30953 10.30953 10.40441 0.004622 0.004622 -0.026333 -In 10.30905 7.25238 7.1635 0.005569 -0.003596 0.02315 -In 7.25238 10.30905 7.1635 -0.003596 0.005569 0.02315 -In 7.25233 7.25233 10.40111 -0.002639 -0.002639 -0.024271 -In 1.45495 10.24334 7.33116 0.000302 -0.001095 -0.013507 -In 1.45487 7.31922 10.23331 0.00383 -0.001909 0.013758 -In 10.24334 1.45495 7.33116 -0.001095 0.000302 -0.013507 -In 10.25253 7.30909 1.4855 0.00486 -0.006204 -0.002283 -In 7.31922 1.45487 10.23331 -0.001909 0.00383 0.013758 -In 7.30909 10.25253 1.4855 -0.006204 0.00486 -0.002283 -In 10.25249 10.25249 4.36987 0.001461 0.001461 0.011253 -In 10.24316 4.3974 10.2337 -0.001767 0.000343 0.011363 -In 4.3974 10.24316 10.2337 0.000343 -0.001767 0.011363 -In 7.30976 7.30976 4.37022 -0.005366 -0.005366 0.004866 -In 7.31762 4.39814 7.33092 0.00346 -0.001867 -0.013029 -In 4.39814 7.31762 7.33092 -0.001867 0.00346 -0.013029 -In 1.4704 1.4704 10.2404 0.000633 0.000633 0.018738 -In 1.49609 10.25924 1.48487 -0.00842 0.001725 -0.01108 -In 10.25924 1.49609 1.48487 0.001725 -0.00842 -0.01108 -In 1.4966 7.302 4.37453 -0.011208 -0.000914 0.003218 -In 1.47087 4.38283 7.32648 -0.000139 -0.002279 -0.022757 -In 7.302 1.4966 4.37453 -0.000914 -0.011208 0.003218 -In 4.38283 1.47087 7.32648 -0.002279 -0.000139 -0.022757 -In 7.30126 4.35944 1.4816 0.00118 0.004711 -0.004949 -In 4.35944 7.30126 1.4816 0.004711 0.00118 -0.004949 -In 10.26146 4.36044 4.37654 -0.00342 0.004891 -0.003032 -In 4.36044 10.26146 4.37654 0.004891 -0.00342 -0.003032 -In 4.38343 4.38343 10.23814 -0.003014 -0.003014 0.027385 -In 1.46867 1.46867 4.40064 -0.002669 -0.002669 0.000656 -In 1.46825 4.38534 1.45359 -0.004351 0.008797 0.006215 -In 4.38534 1.46825 1.45359 0.008797 -0.004351 0.006215 -In 4.38479 4.38479 4.40112 0.006264 0.006264 -0.004689 -P 11.70739 11.70739 8.80459 0.008714 0.008714 -0.011056 -P 0.04974 8.76672 0.06105 -0.010322 0.012616 -0.009254 -P 8.76672 0.04974 0.06105 0.012616 -0.010322 -0.009254 -P 0.04842 8.79495 5.79659 -0.008244 -0.012425 0.013026 -P 11.70745 5.85351 8.7625 0.008597 -0.008132 -0.00092 -P 8.79495 0.04842 5.79659 -0.012425 -0.008244 0.013026 -P 8.79541 5.8055 0.05881 -0.013495 0.009168 -0.006645 -P 5.85351 11.70745 8.7625 -0.008132 0.008597 -0.00092 -P 5.8055 8.79541 0.05881 0.009168 -0.013495 -0.006645 -P 8.76603 5.8058 5.79771 0.01131 0.009657 0.010846 -P 5.8058 8.76603 5.79771 0.009657 0.01131 0.010846 -P 5.85392 5.85392 8.80321 -0.008022 -0.008022 -0.009469 -P 2.92671 8.78071 8.78219 0.000573 -0.000285 -0.004855 -P 8.78071 2.92671 8.78219 -0.000285 0.000573 -0.004855 -P 8.78114 8.78114 2.9274 -0.002143 -0.002143 0.001339 -P 2.93165 0.00248 -0.012 0.002106 -0.000787 0.012561 -P 0.00248 2.93165 -0.012 -0.000787 0.002106 0.012561 -P 0.01458 0.01458 2.92225 0.000819 0.000819 -0.008917 -P 2.92101 0.00398 5.86957 -0.001002 -0.000557 -0.007211 -P 0.00398 2.92101 5.86957 -0.000557 -0.001002 -0.007211 -P 2.9214 5.85096 11.69386 -8.5e-5 0.001062 0.014359 -P 0.01542 5.83976 2.93453 0.000368 0.000998 0.009747 -P 5.85096 2.9214 11.69386 0.001062 -8.5e-5 0.014359 -P 5.83976 0.01542 2.93453 0.000998 0.000368 0.009747 -P 2.93232 5.8496 5.86948 0.001628 0.003126 -0.009467 -P 5.8496 2.93232 5.86948 0.003126 0.001628 -0.009467 -P 5.83936 5.83936 2.92194 0.000571 0.000571 -0.005743 -P 2.92649 2.92649 8.78373 0.000466 0.000466 -0.004629 -P 2.92923 8.7812 2.92924 0.003498 -0.001314 0.004847 -P 8.7812 2.92923 2.92924 -0.001314 0.003498 0.004847 -P 2.92684 2.92684 2.92668 0.000305 0.000305 0.00313 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34834918 stress="-2.5508 -0.03418 0.01347 -0.03418 -2.5508 0.01347 0.01347 0.01347 -0.86054" pbc="T T T" -In 8.78271 8.78271 8.78454 -0.004432 -0.004432 -0.008949 -In 10.31085 10.31085 10.39935 0.015352 0.015352 -0.022576 -In 10.31138 7.25119 7.16952 -0.001481 -0.0156 0.008972 -In 7.25119 10.31138 7.16952 -0.0156 -0.001481 0.008972 -In 7.25092 7.25092 10.39571 -0.009435 -0.009435 -0.017482 -In 1.45557 10.24407 7.33101 -0.000244 -0.008152 -0.014505 -In 1.45573 7.31872 10.23469 0.002978 0.001247 -0.000746 -In 10.24407 1.45557 7.33101 -0.008152 -0.000244 -0.014505 -In 10.25338 7.30824 1.48566 -1.7e-5 -0.001623 -0.004514 -In 7.31872 1.45573 10.23469 0.001247 0.002978 -0.000746 -In 7.30824 10.25338 1.48566 -0.001623 -1.7e-5 -0.004514 -In 10.253 10.253 4.37021 0.002014 0.002014 0.009408 -In 10.24363 4.39654 10.23459 -0.011108 0.0087 -0.000711 -In 4.39654 10.24363 10.23459 0.0087 -0.011108 -0.000711 -In 7.30915 7.30915 4.37006 -0.007925 -0.007925 0.00767 -In 7.31757 4.39754 7.33072 0.005868 0.002247 -0.010207 -In 4.39754 7.31757 7.33072 0.002247 0.005868 -0.010207 -In 1.47129 1.47129 10.24089 0.003797 0.003797 0.01833 -In 1.49577 10.2604 1.48217 -0.005869 -0.014553 -0.001942 -In 10.2604 1.49577 1.48217 -0.014553 -0.005869 -0.001942 -In 1.49649 7.30167 4.37552 -0.009036 0.00749 0.004902 -In 1.47177 4.38051 7.32661 0.006347 0.012322 -0.028598 -In 7.30167 1.49649 4.37552 0.00749 -0.009036 0.004902 -In 4.38051 1.47177 7.32661 0.012322 0.006347 -0.028598 -In 7.30149 4.3585 1.47956 0.008713 0.012031 0.009969 -In 4.3585 7.30149 1.47956 0.012031 0.008713 0.009969 -In 10.26133 4.36018 4.37689 -0.010522 0.004164 0.000443 -In 4.36018 10.26133 4.37689 0.004164 -0.010522 0.000443 -In 4.38209 4.38209 10.23957 -0.003464 -0.003464 0.014894 -In 1.46835 1.46835 4.40158 -0.002947 -0.002947 -0.004013 -In 1.46752 4.38633 1.45297 0.003388 -0.001531 0.015042 -In 4.38633 1.46752 1.45297 -0.001531 0.003388 0.015042 -In 4.38524 4.38524 4.40152 0.006416 0.006416 -0.005394 -P 0.00359 0.00359 8.80393 -0.00494 -0.00494 -0.014561 -P 0.04902 8.76769 0.05825 -0.014599 0.005467 0.004158 -P 8.76769 0.04902 0.05825 0.005467 -0.014599 0.004158 -P 0.04747 8.79355 5.79872 -0.005434 0.000514 0.007903 -P 0.00353 5.85026 8.76313 0.001268 -0.002625 0.011763 -P 8.79355 0.04747 5.79872 0.000514 -0.005434 0.007903 -P 8.79387 5.80629 0.0568 -0.000127 0.011336 -0.00215 -P 5.85026 0.00353 8.76313 -0.002625 0.001268 0.011763 -P 5.80629 8.79387 0.0568 0.011336 -0.000127 -0.00215 -P 8.76695 5.80591 5.7991 0.010644 0.021437 0.014346 -P 5.80591 8.76695 5.7991 0.021437 0.010644 0.014346 -P 5.85057 5.85057 8.80289 -0.001459 -0.001459 -0.015965 -P 2.92663 8.78062 8.78208 -0.000491 0.001145 0.000293 -P 8.78062 2.92663 8.78208 0.001145 -0.000491 0.000293 -P 8.78101 8.78101 2.92794 0.000227 0.000227 -0.00577 -P 2.93134 0.00232 -0.01333 0.0094 0.010588 0.023975 -P 0.00232 2.93134 -0.01333 0.010588 0.0094 0.023975 -P 0.01531 0.01531 2.91904 -0.005077 -0.005077 0.018655 -P 2.92256 0.00417 5.87038 -0.018023 -0.00306 -0.018706 -P 0.00417 2.92256 5.87038 -0.00306 -0.018023 -0.018706 -P 2.92257 5.851 11.69343 -0.015867 -0.005162 0.020608 -P 0.01595 5.83893 2.93698 -0.004734 0.008383 -0.011061 -P 5.851 2.92257 11.69343 -0.005162 -0.015867 0.020608 -P 5.83893 0.01595 2.93698 0.008383 -0.004734 -0.011061 -P 2.93204 5.85008 5.87021 0.002918 -0.007883 -0.013117 -P 5.85008 2.93204 5.87021 -0.007883 0.002918 -0.013117 -P 5.83852 5.83852 2.91934 0.007557 0.007557 0.00618 -P 2.92605 2.92605 8.78357 0.004696 0.004696 0.006088 -P 2.92847 8.78164 2.92915 0.000632 -0.001565 -0.003194 -P 8.78164 2.92847 2.92915 -0.001565 0.000632 -0.003194 -P 2.92681 2.92681 2.92783 -0.000302 -0.000302 -0.012365 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.20076796 stress="-0.52307 -0.57828 1.01843 -0.57828 -0.52307 1.01843 1.01843 1.01843 -5.27164" pbc="T T T" -In 8.78064 8.78064 8.78064 0.009153 0.009153 -0.00222 -In 10.3919 10.3919 10.15403 0.151606 0.151606 0.31524 -In 10.3919 7.16937 7.40725 0.15391 -0.164954 -0.301678 -In 7.16937 10.3919 7.40725 -0.164954 0.15391 -0.301678 -In 7.16937 7.16937 10.15403 -0.175152 -0.175152 0.308856 -In 1.48622 10.24421 7.30006 -0.027374 -0.023528 0.013752 -In 1.48622 7.31707 10.26122 -0.031907 0.008546 -0.005542 -In 10.24421 1.48622 7.30006 -0.023528 -0.027374 0.013752 -In 10.22574 7.33553 1.42004 0.015336 -0.022237 0.023967 -In 7.31707 1.48622 10.26122 0.008546 -0.031907 -0.005542 -In 7.33553 10.22574 1.42004 -0.022237 0.015336 0.023967 -In 10.22574 10.22574 4.43371 0.07447 0.07447 -0.178561 -In 10.24421 4.36754 10.26122 -0.058057 0.135189 -0.050841 -In 4.36754 10.24421 10.26122 0.135189 -0.058057 -0.050841 -In 7.33553 7.33553 4.43371 -0.084778 -0.084778 -0.175104 -In 7.31707 4.36754 7.30006 0.046607 0.133148 0.054621 -In 4.36754 7.31707 7.30006 0.133148 0.046607 0.054621 -In 1.53539 1.53539 10.26054 -0.075259 -0.075259 0.029369 -In 1.47123 10.24391 1.46227 -0.048416 -0.001871 0.030049 -In 10.24391 1.47123 1.46227 -0.001871 -0.048416 0.030049 -In 1.47123 7.31737 4.39149 -0.111731 -0.076898 -0.081069 -In 1.53539 4.31837 7.30073 -0.283211 0.364183 -0.256804 -In 7.31737 1.47123 4.39149 -0.076898 -0.111731 -0.081069 -In 4.31837 1.53539 7.30073 0.364183 -0.283211 -0.256804 -In 7.31737 4.38253 1.46227 0.047861 0.14981 0.090718 -In 4.38253 7.31737 1.46227 0.14981 0.047861 0.090718 -In 10.24391 4.38253 4.39149 -0.00336 0.225178 -0.153434 -In 4.38253 10.24391 4.39149 0.225178 -0.00336 -0.153434 -In 4.31837 4.31837 10.26054 0.479783 0.479783 0.406054 -In 1.46202 1.46202 4.38823 -0.066905 -0.066905 -0.065668 -In 1.46202 4.39174 1.46553 0.011097 0.081028 0.109208 -In 4.39174 1.46202 1.46553 0.081028 0.011097 0.109208 -In 4.39174 4.39174 4.38823 0.066548 0.066548 -0.14075 -P 0.12798 0.12798 8.73161 -0.024927 -0.024927 -0.038011 -P 0.00126 8.80707 11.68046 0.030266 0.032429 -0.015476 -P 8.80707 0.00126 11.68046 0.032429 0.030266 -0.015476 -P 0.00126 8.7542 5.88082 0.023152 -0.015102 0.000617 -P 0.12798 5.72578 8.82967 -0.050468 0.062682 0.016151 -P 8.7542 0.00126 5.88082 -0.015102 0.023152 0.000617 -P 8.7542 5.8525 11.68046 -0.016423 -0.009068 -0.016845 -P 5.72578 0.12798 8.82967 0.062682 -0.050468 0.016151 -P 5.8525 8.7542 11.68046 -0.009068 -0.016423 -0.016845 -P 8.80707 5.8525 5.88082 0.028146 -0.010264 -0.000829 -P 5.8525 8.80707 5.88082 -0.010264 0.028146 -0.000829 -P 5.72578 5.72578 8.73161 0.096035 0.096035 -0.017767 -P 2.93354 8.78064 8.78064 -0.066804 0.004342 -0.002232 -P 8.78064 2.93354 8.78064 0.004342 -0.066804 -0.002232 -P 8.78064 8.78064 2.91633 0.00285 0.00285 0.103452 -P 2.93797 0.00671 0.00605 -0.161697 0.049158 0.060342 -P 0.00671 2.93797 0.00605 0.049158 -0.161697 0.060342 -P 11.7055 11.7055 2.92002 -0.121885 -0.121885 0.194684 -P 2.9438 0.00371 5.83789 -0.120688 0.087898 0.036442 -P 0.00371 2.9438 5.83789 0.087898 -0.120688 0.036442 -P 2.9438 5.85004 0.01587 -0.11669 -0.061402 -0.034428 -P 11.69126 5.87002 2.89963 0.005718 0.006753 0.131404 -P 5.85004 2.9438 0.01587 -0.061402 -0.11669 -0.034428 -P 5.87002 11.69126 2.89963 0.006753 0.005718 0.131404 -P 2.93797 5.84705 5.84771 -0.183245 -0.009968 -0.102899 -P 5.84705 2.93797 5.84771 -0.009968 -0.183245 -0.102899 -P 5.85578 5.85578 2.92002 0.135698 0.135698 0.197994 -P 2.96903 2.96903 8.76678 -0.491507 -0.491507 0.118144 -P 2.93045 8.78009 2.93047 -0.035023 0.013266 -0.035678 -P 8.78009 2.93045 2.93047 0.013266 -0.035023 -0.035678 -P 2.92463 2.92463 2.93516 0.018953 0.018953 -0.074738 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35008653 stress="-1.17582 0.05579 -0.00178 0.05579 -1.17582 -0.00178 -0.00178 -0.00178 -4.16154" pbc="T T T" -In 8.78473 8.78473 8.7802 -0.009566 -0.009566 0.003107 -In 10.38875 10.38875 10.23727 -0.005665 -0.005665 0.038888 -In 10.386 7.17876 7.31972 -0.002541 0.000367 -0.029584 -In 7.17876 10.386 7.31972 0.000367 -0.002541 -0.029584 -In 7.17884 7.17884 10.23921 0.000744 0.000744 0.024298 -In 1.48344 10.24392 7.29624 -0.006483 -0.003878 0.021485 -In 1.48267 7.32006 10.26246 -0.005236 0.000837 -0.017847 -In 10.24392 1.48344 7.29624 -0.003878 -0.006483 0.021485 -In 10.2269 7.33893 1.43066 -0.000182 -0.008704 0.00129 -In 7.32006 1.48267 10.26246 0.000837 -0.005236 -0.017847 -In 7.33893 10.2269 1.43066 -0.008704 -0.000182 0.00129 -In 10.22602 10.22602 4.41865 -0.002083 -0.002083 0.010044 -In 10.24402 4.37369 10.26151 -0.000302 0.00169 -0.011461 -In 4.37369 10.24402 10.26151 0.00169 -0.000302 -0.011461 -In 7.33824 7.33824 4.42038 -0.003397 -0.003397 0.004448 -In 7.32089 4.37322 7.29668 -0.004832 0.00211 0.015004 -In 4.37322 7.32089 7.29668 0.00211 -0.004832 0.015004 -In 1.50066 1.50066 10.27282 -0.000539 -0.000539 -0.023435 -In 1.45935 10.24459 1.48689 0.010386 0.005722 -0.008805 -In 10.24459 1.45935 1.48689 0.005722 0.010386 -0.008805 -In 1.45876 7.32217 4.36252 0.014267 -0.006891 0.014709 -In 1.4997 4.35747 7.28426 -0.000456 0.005251 0.028396 -In 7.32217 1.45876 4.36252 -0.006891 0.014267 0.014709 -In 4.35747 1.4997 7.28426 0.005251 -0.000456 0.028396 -In 7.32166 4.39559 1.48882 -0.010065 -0.00026 -0.009922 -In 4.39559 7.32166 1.48882 -0.00026 -0.010065 -0.009922 -In 10.24398 4.39576 4.36456 0.001172 -0.005323 0.008163 -In 4.39576 10.24398 4.36456 -0.005323 0.001172 0.008163 -In 4.35856 4.35856 10.27514 0.005022 0.005022 -0.01764 -In 1.45487 1.45487 4.3761 0.023914 0.023914 -0.002433 -In 1.45587 4.40051 1.47758 0.014608 -0.019873 -0.008629 -In 4.40051 1.45587 1.47758 -0.019873 0.014608 -0.008629 -In 4.39973 4.39973 4.37505 -0.014136 -0.014136 0.007385 -P 0.09377 0.09377 8.73589 -0.010771 -0.010771 -0.000174 -P 0.0151 8.80269 11.70674 0.0145 -0.017158 -0.012423 -P 8.80269 0.0151 11.70674 -0.017158 0.0145 -0.012423 -P 0.01494 8.76365 5.85232 0.010865 0.012501 0.001283 -P 0.09147 5.76449 8.82073 -0.007111 0.015713 0.003734 -P 8.76365 0.01494 5.85232 0.012501 0.010865 0.001283 -P 8.76359 5.84077 0.00014 0.008203 -0.008438 -0.011083 -P 5.76449 0.09147 8.82073 0.015713 -0.007111 0.003734 -P 5.84077 8.76359 0.00014 -0.008438 0.008203 -0.011083 -P 8.80205 5.84115 5.85259 -0.016702 -0.009845 0.001195 -P 5.84115 8.80205 5.85259 -0.009845 -0.016702 0.001195 -P 5.76422 5.76422 8.73645 0.024734 0.024734 0.006917 -P 2.92796 8.78226 8.77952 -0.001393 -0.002491 0.001311 -P 8.78226 2.92796 8.77952 -0.002491 -0.001393 0.001311 -P 8.78181 8.78181 2.92487 0.000632 0.000632 0.00377 -P 2.91775 0.00018 0.02703 0.026037 0.007394 -0.020245 -P 0.00018 2.91775 0.02703 0.007394 0.026037 -0.020245 -P 11.68611 11.68611 2.9463 0.025983 0.025983 -0.001854 -P 2.93773 -0.00019 5.82446 -0.013189 0.008242 0.01886 -P -0.00019 2.93773 5.82446 0.008242 -0.013189 0.01886 -P 2.93806 5.85715 0.02862 -0.017704 -0.004858 -0.022168 -P 11.68588 5.87765 2.9066 0.021842 -0.021127 -0.013119 -P 5.85715 2.93806 0.02862 -0.004858 -0.017704 -0.022168 -P 5.87765 11.68588 2.9066 -0.021127 0.021842 -0.013119 -P 2.91737 5.85779 5.82281 0.021291 -0.00347 0.020804 -P 5.85779 2.91737 5.82281 -0.00347 0.021291 0.020804 -P 5.87755 5.87755 2.94677 -0.023742 -0.023742 -0.002726 -P 2.93076 2.93076 8.77998 -0.008851 -0.008851 -0.00815 -P 2.92746 8.78401 2.92508 0.000256 -0.003457 0.006178 -P 8.78401 2.92746 2.92508 -0.003457 0.000256 0.006178 -P 2.92763 2.92763 2.92624 -0.003563 -0.003563 0.003304 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34874576 stress="-1.20651 -0.0358 0.13491 -0.0358 -1.20651 0.13491 0.13491 0.13491 -3.92075" pbc="T T T" -In 8.78474 8.78474 8.78003 -0.010165 -0.010165 0.004659 -In 10.38122 10.38122 10.25106 0.019999 0.019999 -0.00184 -In 10.37975 7.18497 7.30903 0.002587 -0.006726 -0.028445 -In 7.18497 10.37975 7.30903 -0.006726 0.002587 -0.028445 -In 7.18377 7.18377 10.24882 0.017537 0.017537 0.047744 -In 1.48371 10.24755 7.2973 -0.008191 -0.028583 0.023266 -In 1.48144 7.31711 10.26082 0.010149 0.015877 -0.015346 -In 10.24755 1.48371 7.2973 -0.028583 -0.008191 0.023266 -In 10.22727 7.3375 1.43237 0.002122 0.001721 -0.004539 -In 7.31711 1.48144 10.26082 0.015877 0.010149 -0.015346 -In 7.3375 10.22727 1.43237 0.001721 0.002122 -0.004539 -In 10.22631 10.22631 4.41785 -0.004261 -0.004261 0.007446 -In 10.2473 4.37496 10.25951 -0.021992 -0.006385 -0.002451 -In 4.37496 10.2473 10.25951 -0.006385 -0.021992 -0.002451 -In 7.33865 7.33865 4.41971 -0.008866 -0.008866 0.001413 -In 7.31623 4.37355 7.29826 0.026475 0.002969 0.0128 -In 4.37355 7.31623 7.29826 0.002969 0.026475 0.0128 -In 1.49552 1.49552 10.2687 0.032875 0.032875 0.009094 -In 1.45893 10.2482 1.48935 0.022452 -0.022245 -0.020612 -In 10.2482 1.45893 1.48935 -0.022245 0.022452 -0.020612 -In 1.46047 7.31909 4.36149 0.011131 0.01211 0.002346 -In 1.49696 4.35933 7.28988 0.010644 0.010683 -0.001177 -In 7.31909 1.46047 4.36149 0.01211 0.011131 0.002346 -In 4.35933 1.49696 7.28988 0.010683 0.010644 -0.001177 -In 7.31749 4.39515 1.48885 0.013683 -0.003389 0.000494 -In 4.39515 7.31749 1.48885 -0.003389 0.013683 0.000494 -In 10.24837 4.39327 4.36344 -0.027283 0.012174 0.010861 -In 4.39327 10.24837 4.36344 0.012174 -0.027283 0.010861 -In 4.3596 4.3596 10.26943 0.011955 0.011955 -0.005498 -In 1.45608 1.45608 4.37797 0.03435 0.03435 -0.00809 -In 1.45631 4.40058 1.47556 0.032682 -0.031077 -0.011446 -In 4.40058 1.45631 1.47556 -0.031077 0.032682 -0.011446 -In 4.39923 4.39923 4.37832 -0.021732 -0.021732 -0.010727 -P 0.0889 0.0889 8.74164 -0.05079 -0.05079 -0.017821 -P 0.01799 8.8002 0.00062 0.019601 -0.018289 0.020595 -P 8.8002 0.01799 0.00062 -0.018289 0.019601 0.020595 -P 0.01823 8.76464 5.84837 0.01498 0.024407 0.007877 -P 0.0852 5.77198 8.81569 -0.011159 0.0092 0.009294 -P 8.76464 0.01823 5.84837 0.024407 0.01498 0.007877 -P 8.7653 5.83821 0.00407 0.009204 -0.013297 -0.022477 -P 5.77198 0.0852 8.81569 0.0092 -0.011159 0.009294 -P 5.83821 8.7653 0.00407 -0.013297 0.009204 -0.022477 -P 8.79952 5.83879 5.84946 -0.006509 -0.0291 -0.002471 -P 5.83879 8.79952 5.84946 -0.0291 -0.006509 -0.002471 -P 5.77316 5.77316 8.74303 -0.009849 -0.009849 -0.016905 -P 2.92795 8.78153 8.77991 0.001876 0.003617 -0.005529 -P 8.78153 2.92795 8.77991 0.003617 0.001876 -0.005529 -P 8.78135 8.78135 2.92466 0.009686 0.009686 0.002222 -P 2.91715 0.00178 0.02675 0.026044 0.000347 -0.034829 -P 0.00178 2.91715 0.02675 0.000347 0.026044 -0.034829 -P 11.68818 11.68818 2.94907 0.017157 0.017157 -0.004396 -P 2.93871 0.00215 5.82505 -0.018056 0.007797 0.035308 -P 0.00215 2.93871 5.82505 0.007797 -0.018056 0.035308 -P 2.9401 5.85568 0.02653 -0.035002 -0.00673 -0.030582 -P 11.68775 5.87578 2.90393 0.020295 -0.014821 0.008617 -P 5.85568 2.9401 0.02653 -0.00673 -0.035002 -0.030582 -P 5.87578 11.68775 2.90393 -0.014821 0.020295 0.008617 -P 2.91638 5.85715 5.82294 0.020395 -0.019472 0.047076 -P 5.85715 2.91638 5.82294 -0.019472 0.020395 0.047076 -P 5.87661 5.87661 2.94896 -0.025664 -0.025664 -0.0076 -P 2.93007 2.93007 8.77953 -0.017932 -0.017932 0.003209 -P 2.92829 8.78412 2.92522 -0.005592 -0.007473 -0.003194 -P 8.78412 2.92829 2.92522 -0.007473 -0.005592 -0.003194 -P 2.92768 2.92768 2.92576 0.001848 0.001848 0.006219 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34971316 stress="-1.26044 -0.05642 0.06666 -0.05642 -1.26044 0.06666 0.06666 0.06666 -3.71528" pbc="T T T" -In 8.78398 8.78398 8.78026 -0.004102 -0.004102 0.000819 -In 10.37778 10.37778 10.25997 0.008373 0.008373 0.004656 -In 10.37585 7.18855 7.29988 0.00322 -0.002533 -0.022949 -In 7.18855 10.37585 7.29988 -0.002533 0.00322 -0.022949 -In 7.18832 7.18832 10.25871 0.009002 0.009002 0.02981 -In 1.48327 10.24778 7.29973 -0.006761 -0.022169 0.014879 -In 1.48139 7.31636 10.2586 0.005819 0.017902 -0.01302 -In 10.24778 1.48327 7.29973 -0.022169 -0.006761 0.014879 -In 10.22768 7.33669 1.43316 0.009049 -0.007043 0.000774 -In 7.31636 1.48139 10.2586 0.017902 0.005819 -0.01302 -In 7.33669 10.22768 1.43316 -0.007043 0.009049 0.000774 -In 10.22618 10.22618 4.41788 0.011635 0.011635 -0.001264 -In 10.2478 4.37532 10.25802 -0.019775 -0.002629 -0.00916 -In 4.37532 10.2478 10.25802 -0.002629 -0.019775 -0.00916 -In 7.33825 7.33825 4.41937 -0.015641 -0.015641 -0.007088 -In 7.31516 4.37399 7.30026 0.026803 0.005098 0.011602 -In 4.37399 7.31516 7.30026 0.005098 0.026803 0.011602 -In 1.49462 1.49462 10.26668 0.011678 0.011678 0.004528 -In 1.46033 10.2489 1.48943 0.023104 -0.011997 -0.01925 -In 10.2489 1.46033 1.48943 -0.011997 0.023104 -0.01925 -In 1.46242 7.31798 4.36098 0.009455 0.004987 0.010662 -In 1.49596 4.36135 7.29348 0.001869 0.006638 -0.004714 -In 7.31798 1.46242 4.36098 0.004987 0.009455 0.010662 -In 4.36135 1.49596 7.29348 0.006638 0.001869 -0.004714 -In 7.31577 4.3946 1.48891 0.011968 -0.01305 -0.007472 -In 4.3946 7.31577 1.48891 -0.01305 0.011968 -0.007472 -In 10.2492 4.39256 4.36352 -0.014178 1.8e-5 0.009313 -In 4.39256 10.2492 4.36352 1.8e-5 -0.014178 0.009313 -In 4.36118 4.36118 10.26527 0.004694 0.004694 -0.001376 -In 1.45945 1.45945 4.3786 0.015445 0.015445 0.004905 -In 1.45905 4.39829 1.47338 0.01975 -0.018411 -0.010463 -In 4.39829 1.45905 1.47338 -0.018411 0.01975 -0.010463 -In 4.39727 4.39727 4.37966 -0.013697 -0.013697 -0.001521 -P 0.0819 0.0819 8.74407 -0.025099 -0.025099 -0.003454 -P 0.02137 8.7972 0.00308 0.009682 -0.005299 0.019305 -P 8.7972 0.02137 0.00308 -0.005299 0.009682 0.019305 -P 0.02151 8.76712 5.84636 0.009897 0.009335 0.001033 -P 0.08024 5.77758 8.81308 -0.012679 0.002492 0.004946 -P 8.76712 0.02151 5.84636 0.009335 0.009897 0.001033 -P 8.76712 5.83553 0.00497 0.005529 -0.01146 -0.002717 -P 5.77758 0.08024 8.81308 0.002492 -0.012679 0.004946 -P 5.83553 8.76712 0.00497 -0.01146 0.005529 -0.002717 -P 8.79736 5.83505 5.84721 -0.004057 -0.016389 -0.003587 -P 5.83505 8.79736 5.84721 -0.016389 -0.004057 -0.003587 -P 5.77829 5.77829 8.74608 -0.005335 -0.005335 -0.011872 -P 2.92808 8.78133 8.77975 0.004327 0.005206 -0.003196 -P 8.78133 2.92808 8.77975 0.005206 0.004327 -0.003196 -P 8.78177 8.78177 2.92469 0.003431 0.003431 0.000969 -P 2.9187 0.00286 0.02395 0.008723 -0.008259 -0.023792 -P 0.00286 2.9187 0.02395 -0.008259 0.008723 -0.023792 -P 11.69083 11.69083 2.95056 0.008097 0.008097 -0.014177 -P 2.938 0.00428 5.82808 -0.007319 -0.007475 0.026562 -P 0.00428 2.938 5.82808 -0.007475 -0.007319 0.026562 -P 2.93882 5.85421 0.02286 -0.015173 0.00182 -0.01793 -P 11.69051 5.87343 2.90283 0.013125 -0.011226 0.01567 -P 5.85421 2.93882 0.02286 0.00182 -0.015173 -0.01793 -P 5.87343 11.69051 2.90283 -0.011226 0.013125 0.01567 -P 2.91727 5.85526 5.82656 0.012055 -0.005912 0.029816 -P 5.85526 2.91727 5.82656 -0.005912 0.012055 0.029816 -P 5.87407 5.87407 2.94983 -0.015374 -0.015374 -0.010271 -P 2.92827 2.92827 8.77948 -0.001644 -0.001644 0.004527 -P 2.92841 8.78362 2.92506 0.001269 -0.004203 -0.004643 -P 8.78362 2.92841 2.92506 -0.004203 0.001269 -0.004643 -P 2.92784 2.92784 2.92592 0.00739 0.00739 -0.002532 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34822044 stress="-1.33839 -0.08581 -0.02751 -0.08581 -1.33839 -0.02751 -0.02751 -0.02751 -3.41377" pbc="T T T" -In 8.78291 8.78291 8.78059 0.003966 0.003966 -0.004811 -In 10.37296 10.37296 10.27247 -0.008073 -0.008073 0.014692 -In 10.37037 7.19356 7.28705 0.003536 0.004005 -0.015851 -In 7.19356 10.37037 7.28705 0.004005 0.003536 -0.015851 -In 7.19471 7.19471 10.27259 -0.001717 -0.001717 0.005697 -In 1.48265 10.24811 7.30315 -0.005054 -0.013229 0.003366 -In 1.48132 7.31532 10.25549 -0.000434 0.020823 -0.009997 -In 10.24811 1.48265 7.30315 -0.013229 -0.005054 0.003366 -In 10.22825 7.33555 1.43425 0.018912 -0.019527 0.008256 -In 7.31532 1.48132 10.25549 0.020823 -0.000434 -0.009997 -In 7.33555 10.22825 1.43425 -0.019527 0.018912 0.008256 -In 10.226 10.226 4.41793 0.033839 0.033839 -0.013202 -In 10.24851 4.37582 10.25592 -0.016721 0.002873 -0.018874 -In 4.37582 10.24851 10.25592 0.002873 -0.016721 -0.018874 -In 7.3377 7.3377 4.41891 -0.02527 -0.02527 -0.018802 -In 7.31365 4.37461 7.30306 0.027328 0.008349 0.010084 -In 4.37461 7.31365 7.30306 0.008349 0.027328 0.010084 -In 1.49336 1.49336 10.26385 -0.018135 -0.018135 -0.000991 -In 1.4623 10.24988 1.48952 0.024143 0.002126 -0.017355 -In 10.24988 1.4623 1.48952 0.002126 0.024143 -0.017355 -In 1.46516 7.31642 4.36028 0.007245 -0.004799 0.022243 -In 1.49456 4.36419 7.29852 -0.010738 0.001327 -0.009739 -In 7.31642 1.46516 4.36028 -0.004799 0.007245 0.022243 -In 4.36419 1.49456 7.29852 0.001327 -0.010738 -0.009739 -In 7.31337 4.39384 1.48899 0.009713 -0.026523 -0.018528 -In 4.39384 7.31337 1.48899 -0.026523 0.009713 -0.018528 -In 10.25036 4.39155 4.36363 0.003964 -0.016893 0.00706 -In 4.39155 10.25036 4.36363 -0.016893 0.003964 0.00706 -In 4.36339 4.36339 10.25944 -0.005112 -0.005112 0.0045 -In 1.46418 1.46418 4.37947 -0.011216 -0.011216 0.023346 -In 1.46289 4.39508 1.47032 0.001611 -0.000572 -0.008993 -In 4.39508 1.46289 1.47032 -0.000572 0.001611 -0.008993 -In 4.39452 4.39452 4.38153 -0.002465 -0.002465 0.011466 -P 0.07207 0.07207 8.74749 0.010009 0.010009 0.015413 -P 0.0261 8.79298 0.00653 -0.004212 0.013116 0.017442 -P 8.79298 0.0261 0.00653 0.013116 -0.004212 0.017442 -P 0.02611 8.77059 5.84355 0.002831 -0.012061 -0.008544 -P 0.07329 5.78544 8.80943 -0.014972 -0.00679 -0.000644 -P 8.77059 0.02611 5.84355 -0.012061 0.002831 -0.008544 -P 8.76966 5.83178 0.00622 2.9e-5 -0.009114 0.025003 -P 5.78544 0.07329 8.80943 -0.00679 -0.014972 -0.000644 -P 5.83178 8.76966 0.00622 -0.009114 2.9e-5 0.025003 -P 8.79435 5.8298 5.84407 -0.000399 0.001362 -0.005096 -P 5.8298 8.79435 5.84407 0.001362 -0.000399 -0.005096 -P 5.78549 5.78549 8.75036 0.000976 0.000976 -0.005548 -P 2.92827 8.78104 8.77954 0.007791 0.007434 6.8e-5 -P 8.78104 2.92827 8.77954 0.007434 0.007791 6.8e-5 -P 8.78237 8.78237 2.92473 -0.005317 -0.005317 -0.00082 -P 2.92089 0.00437 0.02002 -0.015464 -0.020134 -0.008495 -P 0.00437 2.92089 0.02002 -0.020134 -0.015464 -0.008495 -P 11.69455 11.69455 2.95264 -0.004522 -0.004522 -0.027989 -P 2.937 0.00725 5.83234 0.007547 -0.028611 0.014518 -P 0.00725 2.937 5.83234 -0.028611 0.007547 0.014518 -P 2.93702 5.85215 0.01771 0.012508 0.013499 -0.000458 -P 11.69437 5.87015 2.90128 0.003084 -0.006205 0.025572 -P 5.85215 2.93702 0.01771 0.013499 0.012508 -0.000458 -P 5.87015 11.69437 2.90128 -0.006205 0.003084 0.025572 -P 2.9185 5.85262 5.83163 0.000564 0.012884 0.005769 -P 5.85262 2.9185 5.83163 0.012884 0.000564 0.005769 -P 5.8705 5.8705 2.95105 -0.00103 -0.00103 -0.014097 -P 2.92575 2.92575 8.7794 0.021302 0.021302 0.006065 -P 2.92857 8.78293 2.92485 0.010896 0.000368 -0.006733 -P 8.78293 2.92857 2.92485 0.000368 0.010896 -0.006733 -P 2.92808 2.92808 2.92613 0.015345 0.015345 -0.015067 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34898486 stress="-1.38724 0.01472 -0.03715 0.01472 -1.38724 -0.03715 -0.03715 -0.03715 -3.24712" pbc="T T T" -In 8.78283 8.78283 8.78028 0.003519 0.003519 -0.004942 -In 10.37006 10.37006 10.27936 -0.009834 -0.009834 0.01073 -In 10.36831 7.19614 7.2799 -0.003869 0.002569 -0.007842 -In 7.19614 10.36831 7.2799 0.002569 -0.003869 -0.007842 -In 7.19734 7.19734 10.27922 -0.001877 -0.001877 0.002466 -In 1.4819 10.24698 7.30498 -0.01246 -0.00571 0.002664 -In 1.48125 7.31687 10.25316 -0.011944 0.009691 0.000813 -In 10.24698 1.4819 7.30498 -0.00571 -0.01246 0.002664 -In 10.23032 7.33318 1.43553 0.012024 -0.012544 0.020865 -In 7.31687 1.48125 10.25316 0.009691 -0.011944 0.000813 -In 7.33318 10.23032 1.43553 -0.012544 0.012024 0.020865 -In 10.22918 10.22918 4.41668 0.014854 0.014854 -0.021304 -In 10.24721 4.37631 10.25319 -0.00873 0.009631 0.00087 -In 4.37631 10.24721 10.25319 0.009631 -0.00873 0.00087 -In 7.33503 7.33503 4.41689 -0.014026 -0.014026 -0.020396 -In 7.31562 4.37568 7.30526 0.010046 0.010815 0.001702 -In 4.37568 7.31562 7.30526 0.010815 0.010046 0.001702 -In 1.49106 1.49106 10.26251 -0.00416 -0.00416 -0.00459 -In 1.46549 10.25052 1.4879 0.011242 -9.0e-5 0.002421 -In 10.25052 1.46549 1.4879 -9.0e-5 0.011242 0.002421 -In 1.46706 7.31528 4.36211 0.012459 -0.002793 0.003316 -In 1.49291 4.36556 7.2998 -0.006374 0.000648 -0.001562 -In 7.31528 1.46706 4.36211 -0.002793 0.012459 0.003316 -In 4.36556 1.49291 7.2998 0.000648 -0.006374 -0.001562 -In 7.31325 4.39096 1.48725 -0.002298 -0.009077 -0.001361 -In 4.39096 7.31325 1.48725 -0.009077 -0.002298 -0.001361 -In 10.25125 4.38949 4.36436 -0.000765 -0.009424 -0.000261 -In 4.38949 10.25125 4.36436 -0.009424 -0.000765 -0.000261 -In 4.36387 4.36387 10.25732 0.006937 0.006937 0.009529 -In 1.46518 1.46518 4.3821 -0.012531 -0.012531 0.011128 -In 1.46473 4.39362 1.46812 -0.015523 0.010523 -0.009664 -In 4.39362 1.46473 1.46812 0.010523 -0.015523 -0.009664 -In 4.39308 4.39308 4.38346 0.011969 0.011969 0.00945 -P 0.06872 0.06872 8.75047 0.002641 0.002641 0.002627 -P 0.02777 8.79239 0.00972 -0.002485 0.004451 0.00652 -P 8.79239 0.02777 0.00972 0.004451 -0.002485 0.00652 -P 0.0284 8.77096 5.8415 -0.002615 -0.001159 -0.008351 -P 0.0688 5.78824 8.80776 -0.003841 0.004283 -0.003174 -P 8.77096 0.0284 5.8415 -0.001159 -0.002615 -0.008351 -P 8.77078 5.82925 0.00917 0.002813 -0.001973 0.013004 -P 5.78824 0.0688 8.80776 0.004283 -0.003841 -0.003174 -P 5.82925 8.77078 0.00917 -0.001973 0.002813 0.013004 -P 8.79298 5.82763 5.8422 0.003414 0.009603 -0.010532 -P 5.82763 8.79298 5.8422 0.009603 0.003414 -0.010532 -P 5.78874 5.78874 8.7517 0.002796 0.002796 0.003792 -P 2.9291 8.78163 8.77945 -0.002391 0.002603 -0.002419 -P 8.78163 2.9291 8.77945 0.002603 -0.002391 -0.002419 -P 8.78212 8.78212 2.92466 -0.000179 -0.000179 0.005132 -P 2.92036 0.0031 0.01748 0.002337 -0.005489 -0.010404 -P 0.0031 2.92036 0.01748 -0.005489 0.002337 -0.010404 -P 11.69574 11.69574 2.95087 0.010344 0.010344 -0.030643 -P 2.93729 0.00581 5.8356 -0.004378 -0.015543 0.005304 -P 0.00581 2.93729 5.8356 -0.015543 -0.004378 0.005304 -P 2.93743 5.85255 0.01541 -0.000441 0.008949 -0.006997 -P 11.69636 5.86811 2.90306 0.008813 -0.008662 0.01961 -P 5.85255 2.93743 0.01541 0.008949 -0.000441 -0.006997 -P 5.86811 11.69636 2.90306 -0.008662 0.008813 0.01961 -P 2.9191 5.85269 5.83441 0.005378 0.013207 0.006662 -P 5.85269 2.9191 5.83441 0.013207 0.005378 0.006662 -P 5.86883 5.86883 2.95023 -0.009405 -0.009405 -0.028394 -P 2.92669 2.92669 8.77995 0.001849 0.001849 -0.001112 -P 2.9297 8.78267 2.92411 -0.004341 0.000756 0.005886 -P 8.78267 2.9297 2.92411 0.000756 -0.004341 0.005886 -P 2.92966 2.92966 2.92477 -0.00423 -0.00423 0.00239 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34819897 stress="-1.43794 0.11723 -0.04666 0.11723 -1.43794 -0.04666 -0.04666 -0.04666 -3.07587" pbc="T T T" -In 8.78274 8.78274 8.77996 0.00307 0.00307 -0.005071 -In 10.36714 10.36714 10.28633 -0.011745 -0.011745 0.007243 -In 10.36622 7.19875 7.27267 -0.011596 0.001242 -0.0003 -In 7.19875 10.36622 7.27267 0.001242 -0.011596 -0.0003 -In 7.2 7.2 10.28592 -0.001801 -0.001801 -0.000116 -In 1.48113 10.24584 7.30682 -0.020013 0.001849 0.001841 -In 1.48117 7.31842 10.25081 -0.023622 -0.001525 0.011875 -In 10.24584 1.48113 7.30682 0.001849 -0.020013 0.001841 -In 10.23241 7.33078 1.43682 0.005017 -0.005435 0.033484 -In 7.31842 1.48117 10.25081 -0.001525 -0.023622 0.011875 -In 7.33078 10.23241 1.43682 -0.005435 0.005017 0.033484 -In 10.23238 10.23238 4.41542 -0.004389 -0.004389 -0.029156 -In 10.2459 4.37681 10.25043 -0.00061 0.016582 0.021079 -In 4.37681 10.2459 10.25043 0.016582 -0.00061 0.021079 -In 7.33233 7.33233 4.41486 -0.0026 -0.0026 -0.021875 -In 7.31761 4.37676 7.30748 -0.007443 0.013371 -0.006873 -In 4.37676 7.31761 7.30748 0.013371 -0.007443 -0.006873 -In 1.48874 1.48874 10.26115 0.009911 0.009911 -0.008021 -In 1.4687 10.25116 1.48626 -0.001831 -0.002476 0.022487 -In 10.25116 1.4687 1.48626 -0.002476 -0.001831 0.022487 -In 1.46898 7.31412 4.36396 0.017683 -0.000774 -0.015806 -In 1.49125 4.36695 7.30109 -0.001996 2.6e-5 0.006577 -In 7.31412 1.46898 4.36396 -0.000774 0.017683 -0.015806 -In 4.36695 1.49125 7.30109 2.6e-5 -0.001996 0.006577 -In 7.31312 4.38805 1.48549 -0.014354 0.008498 0.01591 -In 4.38805 7.31312 1.48549 0.008498 -0.014354 0.01591 -In 10.25215 4.3874 4.36509 -0.005588 -0.001867 -0.007666 -In 4.3874 10.25215 4.36509 -0.001867 -0.005588 -0.007666 -In 4.36436 4.36436 10.25517 0.019182 0.019182 0.014746 -In 1.46618 1.46618 4.38475 -0.013943 -0.013943 -0.001191 -In 1.46659 4.39214 1.46589 -0.032765 0.021729 -0.010355 -In 4.39214 1.46659 1.46589 0.021729 -0.032765 -0.010355 -In 4.39162 4.39162 4.3854 0.026551 0.026551 0.007428 -P 0.06534 0.06534 8.75348 -0.004843 -0.004843 -0.010391 -P 0.02945 8.7918 0.01294 -0.000729 -0.004253 -0.004576 -P 8.7918 0.02945 0.01294 -0.004253 -0.000729 -0.004576 -P 0.03072 8.77133 5.83942 -0.008052 0.009875 -0.008103 -P 0.06427 5.79106 8.80608 0.00735 0.015564 -0.00569 -P 8.77133 0.03072 5.83942 0.009875 -0.008052 -0.008103 -P 8.77191 5.8267 0.01216 0.00564 0.005251 0.000767 -P 5.79106 0.06427 8.80608 0.015564 0.00735 -0.00569 -P 5.8267 8.77191 0.01216 0.005251 0.00564 0.000767 -P 8.79161 5.82544 5.84031 0.007325 0.017889 -0.015984 -P 5.82544 8.79161 5.84031 0.017889 0.007325 -0.015984 -P 5.79202 5.79202 8.75306 0.004598 0.004598 0.013091 -P 2.92994 8.78223 8.77936 -0.0128 -0.002328 -0.004998 -P 8.78223 2.92994 8.77936 -0.002328 -0.0128 -0.004998 -P 8.78187 8.78187 2.9246 0.004915 0.004915 0.011022 -P 2.91982 0.00182 0.01492 0.020337 0.0094 -0.012501 -P 0.00182 2.91982 0.01492 0.0094 0.020337 -0.012501 -P 11.69695 11.69695 2.94908 0.025345 0.025345 -0.033323 -P 2.93758 0.00435 5.83889 -0.016378 -0.002387 -0.003905 -P 0.00435 2.93758 5.83889 -0.002387 -0.016378 -0.003905 -P 2.93785 5.85294 0.01309 -0.013528 0.004302 -0.013645 -P 11.69837 5.86606 2.90485 0.014558 -0.01112 0.013587 -P 5.85294 2.93785 0.01309 0.004302 -0.013528 -0.013645 -P 5.86606 11.69837 2.90485 -0.01112 0.014558 0.013587 -P 2.91971 5.85277 5.83722 0.010238 0.013477 0.007584 -P 5.85277 2.91971 5.83722 0.013477 0.010238 0.007584 -P 5.86715 5.86715 2.9494 -0.017891 -0.017891 -0.042716 -P 2.92764 2.92764 8.7805 -0.017799 -0.017799 -0.0085 -P 2.93083 8.7824 2.92336 -0.019701 0.00124 0.01867 -P 8.7824 2.93083 2.92336 0.00124 -0.019701 0.01867 -P 2.93125 2.93125 2.92341 -0.023833 -0.023833 0.01991 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34886777 stress="-1.48324 0.07828 -0.02384 0.07828 -1.48324 -0.02384 -0.02384 -0.02384 -2.94156" pbc="T T T" -In 8.78287 8.78287 8.77939 0.000591 0.000591 -0.002418 -In 10.36412 10.36412 10.29222 -0.007841 -0.007841 0.000585 -In 10.36387 7.20087 7.26701 -0.010152 0.004323 0.001995 -In 7.20087 10.36387 7.26701 0.004323 -0.010152 0.001995 -In 7.20197 7.20197 10.29115 0.00343 0.00343 0.001888 -In 1.47928 10.24507 7.30837 -0.017295 0.003898 -0.001308 -In 1.47963 7.31955 10.24972 -0.02027 -0.003624 0.009715 -In 10.24507 1.47928 7.30837 0.003898 -0.017295 -0.001308 -In 10.23436 7.32856 1.43993 0.001901 0.002102 0.031375 -In 7.31955 1.47963 10.24972 -0.003624 -0.02027 0.009715 -In 7.32856 10.23436 1.43993 0.002102 0.001901 0.031375 -In 10.23461 10.23461 4.41261 -0.005372 -0.005372 -0.028499 -In 10.24484 4.37824 10.24959 0.003897 0.013309 0.015402 -In 4.37824 10.24484 10.24959 0.013309 0.003897 0.015402 -In 7.33006 7.33006 4.4119 0.001629 0.001629 -0.022696 -In 7.31869 4.37845 7.30879 -0.006793 0.012559 -0.007633 -In 4.37845 7.31869 7.30879 0.012559 -0.006793 -0.007633 -In 1.48755 1.48755 10.25959 0.010968 0.010968 -0.006611 -In 1.4711 10.2515 1.48639 -0.003755 -0.001338 0.012339 -In 10.2515 1.4711 1.48639 -0.001338 -0.003755 0.012339 -In 1.47159 7.31317 4.36441 0.009293 0.000438 -0.009489 -In 1.48982 4.36803 7.30252 0.000127 -0.002298 0.003818 -In 7.31317 1.47159 4.36441 0.000438 0.009293 -0.009489 -In 4.36803 1.48982 7.30252 -0.002298 0.000127 0.003818 -In 7.31213 4.38631 1.48511 -0.007709 0.003715 0.011942 -In 4.38631 7.31213 1.48511 0.003715 -0.007709 0.011942 -In 10.25251 4.38566 4.36519 -0.004317 -0.000455 -0.002921 -In 4.38566 10.25251 4.36519 -0.000455 -0.004317 -0.002921 -In 4.36594 4.36594 10.25442 0.010139 0.010139 0.007073 -In 1.46609 1.46609 4.38675 -0.008524 -0.008524 -0.004547 -In 1.46599 4.39236 1.4635 -0.019155 0.012125 -0.002893 -In 4.39236 1.46599 1.4635 0.012125 -0.019155 -0.002893 -In 4.39215 4.39215 4.38739 0.014778 0.014778 0.001183 -P 0.06239 0.06239 8.75518 -0.010868 -0.010868 -0.002443 -P 0.03072 8.79106 0.01518 -0.003264 -0.006911 0.002882 -P 8.79106 0.03072 0.01518 -0.006911 -0.003264 0.002882 -P 0.03202 8.77224 5.83729 -0.010386 0.009153 -0.013248 -P 0.06119 5.79425 8.80441 0.004956 0.01595 -0.00622 -P 8.77224 0.03202 5.83729 0.009153 -0.010386 -0.013248 -P 8.77315 5.82504 0.01453 0.001108 0.01363 0.003585 -P 5.79425 0.06119 8.80441 0.01595 0.004956 -0.00622 -P 5.82504 8.77315 0.01453 0.01363 0.001108 0.003585 -P 8.791 5.82486 5.83783 0.002483 0.015117 -0.018198 -P 5.82486 8.791 5.83783 0.015117 0.002483 -0.018198 -P 5.79487 5.79487 8.75494 0.006389 0.006389 0.011376 -P 2.92979 8.78254 8.77897 -0.010883 -0.004593 -0.000496 -P 8.78254 2.92979 8.77897 -0.004593 -0.010883 -0.000496 -P 8.78198 8.78198 2.92525 0.003478 0.003478 0.005514 -P 2.92069 0.0014 0.01213 0.017518 0.00908 -0.005788 -P 0.0014 2.92069 0.01213 0.00908 0.017518 -0.005788 -P 11.69949 11.69949 2.94558 0.018171 0.018171 -0.016915 -P 2.93677 0.00307 5.84122 -0.016195 0.004983 -0.007708 -P 0.00307 2.93677 5.84122 0.004983 -0.016195 -0.007708 -P 2.93732 5.85353 0.01041 -0.017714 0.002804 -0.006971 -P 11.70085 5.86375 2.90711 0.008785 -0.005019 0.0094 -P 5.85353 2.93732 0.01041 0.002804 -0.017714 -0.006971 -P 5.86375 11.70085 2.90711 -0.005019 0.008785 0.0094 -P 2.92082 5.85368 5.83989 0.009945 0.005581 0.004473 -P 5.85368 2.92082 5.83989 0.005581 0.009945 0.004473 -P 5.86471 5.86471 2.94607 -0.010063 -0.010063 -0.027306 -P 2.92727 2.92727 8.7804 -0.010608 -0.010608 -0.005569 -P 2.93047 8.78226 2.92395 -0.012169 -0.001456 0.01266 -P 8.78226 2.93047 2.92395 -0.001456 -0.012169 0.01266 -P 2.931 2.931 2.92359 -0.019324 -0.019324 0.015954 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34865 stress="-1.56675 0.00709 0.01765 0.00709 -1.56675 0.01765 0.01765 0.01765 -2.68725" pbc="T T T" -In 8.7831 8.7831 8.77833 -0.003775 -0.003775 0.002576 -In 10.35853 10.35853 10.30313 -0.001337 -0.001337 -0.011887 -In 10.3595 7.20479 7.25653 -0.00779 0.010465 0.006611 -In 7.20479 10.3595 7.25653 0.010465 -0.00779 0.006611 -In 7.20561 7.20561 10.30082 0.013528 0.013528 0.005698 -In 1.47585 10.24364 7.31125 -0.012248 0.007629 -0.007309 -In 1.47678 7.32162 10.2477 -0.014058 -0.00745 0.005837 -In 10.24364 1.47585 7.31125 0.007629 -0.012248 -0.007309 -In 10.23796 7.32446 1.44569 -0.00399 0.016117 0.027516 -In 7.32162 1.47678 10.2477 -0.00745 -0.014058 0.005837 -In 7.32446 10.23796 1.44569 0.016117 -0.00399 0.027516 -In 10.23873 10.23873 4.40739 -0.007372 -0.007372 -0.027383 -In 10.24287 4.3809 10.24806 0.012156 0.007214 0.004976 -In 4.3809 10.24287 10.24806 0.007214 0.012156 0.004976 -In 7.32586 7.32586 4.40642 0.009589 0.009589 -0.024294 -In 7.3207 4.38157 7.3112 -0.005531 0.010988 -0.009251 -In 4.38157 7.3207 7.3112 0.010988 -0.005531 -0.009251 -In 1.48535 1.48535 10.2567 0.012876 0.012876 -0.003979 -In 1.47554 10.25214 1.48664 -0.007313 0.000744 -0.006482 -In 10.25214 1.47554 1.48664 0.000744 -0.007313 -0.006482 -In 1.47642 7.31141 4.36524 -0.006158 0.0026 0.002257 -In 1.48719 4.37004 7.30515 0.004085 -0.006611 -0.001412 -In 7.31141 1.47642 4.36524 0.0026 -0.006158 0.002257 -In 4.37004 1.48719 7.30515 -0.006611 0.004085 -0.001412 -In 7.31028 4.38309 1.48442 0.004602 -0.005268 0.004568 -In 4.38309 7.31028 1.48442 -0.005268 0.004602 0.004568 -In 10.25316 4.38243 4.36536 -0.001954 0.002143 0.005889 -In 4.38243 10.25316 4.36536 0.002143 -0.001954 0.005889 -In 4.36887 4.36887 10.25303 -0.006372 -0.006372 -0.006798 -In 1.46592 1.46592 4.39045 0.001267 0.001267 -0.010675 -In 1.46486 4.39275 1.45907 0.005588 -0.005376 0.010721 -In 4.39275 1.46486 1.45907 -0.005376 0.005588 0.010721 -In 4.39314 4.39314 4.39107 -0.006665 -0.006665 -0.010117 -P 0.05694 0.05694 8.75832 -0.021813 -0.021813 0.01199 -P 0.03308 8.78971 0.0193 -0.007788 -0.011666 0.01657 -P 8.78971 0.03308 0.0193 -0.011666 -0.007788 0.01657 -P 0.03443 8.77393 5.83335 -0.014595 0.007711 -0.022651 -P 0.05549 5.80014 8.80131 0.000457 0.016715 -0.007076 -P 8.77393 0.03443 5.83335 0.007711 -0.014595 -0.022651 -P 8.77544 5.82197 0.01893 -0.007369 0.029077 0.008767 -P 5.80014 0.05549 8.80131 0.016715 0.000457 -0.007076 -P 5.82197 8.77544 0.01893 0.029077 -0.007369 0.008767 -P 8.78986 5.82377 5.83324 -0.006457 0.00985 -0.022256 -P 5.82377 8.78986 5.83324 0.00985 -0.006457 -0.022256 -P 5.80015 5.80015 8.75843 0.009857 0.009857 0.0081 -P 2.92952 8.78313 8.77826 -0.007315 -0.008784 0.007816 -P 8.78313 2.92952 8.77826 -0.008784 -0.007315 0.007816 -P 8.78219 8.78219 2.92644 0.000818 0.000818 -0.004549 -P 2.92228 0.00064 0.00697 0.012323 0.008482 0.006575 -P 0.00064 2.92228 0.00697 0.008482 0.012323 0.006575 -P 11.70418 11.70418 2.93912 0.005215 0.005215 0.013321 -P 2.93529 0.00068 5.84553 -0.015848 0.018576 -0.01471 -P 0.00068 2.93529 5.84553 0.018576 -0.015848 -0.01471 -P 2.93635 5.8546 0.00547 -0.02546 5.4e-5 0.005275 -P 11.70545 5.85948 2.91129 -0.001676 0.006028 0.001667 -P 5.8546 2.93635 0.00547 5.4e-5 -0.02546 0.005275 -P 5.85948 11.70545 2.91129 0.006028 -0.001676 0.001667 -P 2.92288 5.85537 5.84483 0.009398 -0.00898 -0.001239 -P 5.85537 2.92288 5.84483 -0.00898 0.009398 -0.001239 -P 5.8602 5.8602 2.93991 0.004109 0.004109 0.00122 -P 2.92657 2.92657 8.78021 0.002537 0.002537 -0.000304 -P 2.92982 8.78202 2.92504 0.001764 -0.006431 0.001517 -P 8.78202 2.92982 2.92504 -0.006431 0.001764 0.001517 -P 2.93053 2.93053 2.92393 -0.011112 -0.011112 0.008727 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34972516 stress="-1.58636 -0.01497 0.00538 -0.01497 -1.58636 0.00538 0.00538 0.00538 -2.6208" pbc="T T T" -In 8.78284 8.78284 8.77825 -0.001916 -0.001916 0.002138 -In 10.35681 10.35681 10.30524 -0.00922 -0.00922 0.010501 -In 10.35758 7.20682 7.25409 -0.007399 0.010813 -0.00637 -In 7.20682 10.35758 7.25409 0.010813 -0.007399 -0.00637 -In 7.20782 7.20782 10.30409 0.008247 0.008247 0.005087 -In 1.4738 10.24388 7.31144 -0.004614 -0.000373 -0.007913 -In 1.47475 7.32158 10.24762 -0.009034 -8.7e-5 0.004865 -In 10.24388 1.4738 7.31144 -0.000373 -0.004614 -0.007913 -In 10.23865 7.32467 1.44971 -0.002862 0.005943 0.01281 -In 7.32158 1.47475 10.24762 -8.7e-5 -0.009034 0.004865 -In 7.32467 10.23865 1.44971 0.005943 -0.002862 0.01281 -In 10.23928 10.23928 4.40354 -0.002248 -0.002248 -0.018314 -In 10.24335 4.38228 10.24804 0.000131 0.010059 0.001007 -In 4.38228 10.24335 10.24804 0.010059 0.000131 0.001007 -In 7.32547 7.32547 4.40275 0.005013 0.005013 -0.01717 -In 7.3208 4.38341 7.31109 0.001684 0.006507 -0.004326 -In 4.38341 7.3208 7.31109 0.006507 0.001684 -0.004326 -In 1.48583 1.48583 10.25553 0.000118 0.000118 -0.001331 -In 1.47618 10.25239 1.48615 -0.001214 0.002423 -0.006726 -In 10.25239 1.47618 1.48615 0.002423 -0.001214 -0.006726 -In 1.47728 7.31112 4.36567 -0.003849 -0.001999 0.009083 -In 1.48678 4.37004 7.30578 -0.000271 -0.001316 -0.004378 -In 7.31112 1.47728 4.36567 -0.001999 -0.003849 0.009083 -In 4.37004 1.48678 7.30578 -0.001316 -0.000271 -0.004378 -In 7.31014 4.38171 1.48461 0.002239 -0.003009 -0.007229 -In 4.38171 7.31014 1.48461 -0.003009 0.002239 -0.007229 -In 10.25318 4.38168 4.36591 0.003564 -0.001792 0.004664 -In 4.38168 10.25318 4.36591 -0.001792 0.003564 0.004664 -In 4.36917 4.36917 10.25205 -0.002304 -0.002304 0.004809 -In 1.46598 1.46598 4.39059 0.001233 0.001233 -0.010096 -In 1.46502 4.3924 1.45872 0.006434 -0.004776 0.016827 -In 4.3924 1.46502 1.45872 -0.004776 0.006434 0.016827 -In 4.39284 4.39284 4.39125 -0.007294 -0.007294 -0.012484 -P 0.05349 0.05349 8.76025 -0.00154 -0.00154 0.012596 -P 0.03308 8.78832 0.02191 -0.011531 -0.001915 0.008053 -P 8.78832 0.03308 0.02191 -0.001915 -0.011531 0.008053 -P 0.03386 8.77508 5.83027 -0.011658 0.004398 -0.011727 -P 0.0539 5.80327 8.79981 -0.001825 0.000869 -0.011606 -P 8.77508 0.03386 5.83027 0.004398 -0.011658 -0.011727 -P 8.77547 5.82359 0.02095 0.003634 0.013933 0.010655 -P 5.80327 0.0539 8.79981 0.000869 -0.001825 -0.011606 -P 5.82359 8.77547 0.02095 0.013933 0.003634 0.010655 -P 8.78898 5.82431 5.83001 -0.004435 0.008127 -0.007769 -P 5.82431 8.78898 5.83001 0.008127 -0.004435 -0.007769 -P 5.80252 5.80252 8.76013 0.008011 0.008011 0.009079 -P 2.92881 8.78254 8.77873 -0.000389 -0.000972 0.002316 -P 8.78254 2.92881 8.77873 -0.000972 -0.000389 0.002316 -P 8.78232 8.78232 2.92639 0.00123 0.00123 -0.001831 -P 2.9238 0.00115 0.00605 -0.000201 0.004941 0.007313 -P 0.00115 2.9238 0.00605 0.004941 -0.000201 0.007313 -P 11.70598 11.70598 2.93841 -0.002526 -0.002526 0.004539 -P 2.93349 0.0016 5.8455 -0.004368 0.008204 -0.00503 -P 0.0016 2.93349 5.8455 0.008204 -0.004368 -0.00503 -P 2.93388 5.85492 0.0045 -0.005341 -0.004889 0.006386 -P 11.70663 5.85877 2.91263 -0.003941 0.001212 0.002379 -P 5.85492 2.93388 0.0045 -0.004889 -0.005341 0.006386 -P 5.85877 11.70663 2.91263 0.001212 -0.003941 0.002379 -P 2.92429 5.85508 5.84615 0.000432 -0.007378 -0.00523 -P 5.85508 2.92429 5.84615 -0.007378 0.000432 -0.00523 -P 5.85926 5.85926 2.93824 0.001515 0.001515 0.003649 -P 2.92659 2.92659 8.78013 0.00445 0.00445 -0.003767 -P 2.92978 8.78139 2.92549 0.000185 0.003379 -0.00138 -P 8.78139 2.92978 2.92549 0.003379 0.000185 -0.00138 -P 2.92944 2.92944 2.92478 -0.000446 -0.000446 -0.000754 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34985419 stress="-1.6053 -0.03594 -0.00605 -0.03594 -1.6053 -0.00605 -0.00605 -0.00605 -2.5585" pbc="T T T" -In 8.7826 8.7826 8.77818 -0.000234 -0.000234 0.001769 -In 10.3552 10.3552 10.30722 -0.016568 -0.016568 0.031444 -In 10.35578 7.20872 7.2518 -0.007009 0.011116 -0.018438 -In 7.20872 10.35578 7.2518 0.011116 -0.007009 -0.018438 -In 7.20989 7.20989 10.30715 0.003394 0.003394 0.004348 -In 1.47189 10.24411 7.31163 0.002606 -0.007832 -0.008575 -In 1.47284 7.32154 10.24755 -0.004226 0.006818 0.004021 -In 10.24411 1.47189 7.31163 -0.007832 0.002606 -0.008575 -In 10.2393 7.32487 1.45348 -0.001824 -0.003587 -0.001327 -In 7.32154 1.47284 10.24755 0.006818 -0.004226 0.004021 -In 7.32487 10.2393 1.45348 -0.003587 -0.001824 -0.001327 -In 10.23979 10.23979 4.39992 0.002548 0.002548 -0.009489 -In 10.2438 4.38358 10.24803 -0.011067 0.012671 -0.002673 -In 4.38358 10.2438 10.24803 0.012671 -0.011067 -0.002673 -In 7.32511 7.32511 4.39931 0.00076 0.00076 -0.010237 -In 7.32089 4.38514 7.311 0.008377 0.002277 0.00021 -In 4.38514 7.32089 7.311 0.002277 0.008377 0.00021 -In 1.48627 1.48627 10.25443 -0.011786 -0.011786 0.001341 -In 1.47679 10.25262 1.48569 0.004406 0.00397 -0.006956 -In 10.25262 1.47679 1.48569 0.00397 0.004406 -0.006956 -In 1.47808 7.31086 4.36608 -0.001801 -0.006247 0.015493 -In 1.4864 4.37005 7.30638 -0.004289 0.003606 -0.007231 -In 7.31086 1.47808 4.36608 -0.006247 -0.001801 0.015493 -In 4.37005 1.4864 7.30638 0.003606 -0.004289 -0.007231 -In 7.31002 4.38042 1.48479 7.5e-5 -0.000802 -0.01827 -In 4.38042 7.31002 1.48479 -0.000802 7.5e-5 -0.01827 -In 10.25319 4.38098 4.36644 0.008717 -0.005425 0.003518 -In 4.38098 10.25319 4.36644 -0.005425 0.008717 0.003518 -In 4.36944 4.36944 10.25113 0.00143 0.00143 0.015667 -In 1.46604 1.46604 4.39073 0.00119 0.00119 -0.009594 -In 1.46517 4.39207 1.45839 0.007248 -0.004221 0.022637 -In 4.39207 1.46517 1.45839 -0.004221 0.007248 0.022637 -In 4.39257 4.39257 4.39142 -0.007902 -0.007902 -0.014772 -P 0.05026 0.05026 8.76207 0.017423 0.017423 0.012943 -P 0.03309 8.78701 0.02436 -0.015021 0.007206 8.8e-5 -P 8.78701 0.03309 0.02436 0.007206 -0.015021 8.8e-5 -P 0.03333 8.77615 5.82738 -0.008892 0.001275 -0.001485 -P 0.0524 5.80621 8.79841 -0.003988 -0.01398 -0.015828 -P 8.77615 0.03333 5.82738 0.001275 -0.008892 -0.001485 -P 8.77549 5.82511 0.02285 0.01392 -0.000271 0.012485 -P 5.80621 0.0524 8.79841 -0.01398 -0.003988 -0.015828 -P 5.82511 8.77549 0.02285 -0.000271 0.01392 0.012485 -P 8.78815 5.82481 5.82697 -0.002536 0.006511 0.005817 -P 5.82481 8.78815 5.82697 0.006511 -0.002536 0.005817 -P 5.80474 5.80474 8.76172 0.006278 0.006278 0.009941 -P 2.92814 8.78199 8.77917 0.006083 0.00632 -0.002812 -P 8.78199 2.92814 8.77917 0.00632 0.006083 -0.002812 -P 8.78244 8.78244 2.92635 0.001601 0.001601 0.000744 -P 2.92523 0.00163 0.00519 -0.011935 0.001619 0.007984 -P 0.00163 2.92523 0.00519 0.001619 -0.011935 0.007984 -P 0.00015 0.00015 2.93774 -0.009823 -0.009823 -0.003731 -P 2.93181 0.00245 5.84547 0.006421 -0.001552 0.00409 -P 0.00245 2.93181 5.84547 -0.001552 0.006421 0.00409 -P 2.93156 5.85521 0.00359 0.013481 -0.009514 0.007461 -P 0.00022 5.85811 2.91389 -0.006067 -0.003311 0.003049 -P 5.85521 2.93156 0.00359 -0.009514 0.013481 0.007461 -P 5.85811 0.00022 2.91389 -0.003311 -0.006067 0.003049 -P 2.9256 5.8548 5.84738 -0.007959 -0.005896 -0.00895 -P 5.8548 2.9256 5.84738 -0.005896 -0.007959 -0.00895 -P 5.85837 5.85837 2.93667 -0.000926 -0.000926 0.005915 -P 2.92661 2.92661 8.78006 0.006271 0.006271 -0.007031 -P 2.92975 8.7808 2.9259 -0.001293 0.012573 -0.004089 -P 8.7808 2.92975 2.9259 0.012573 -0.001293 -0.004089 -P 2.92841 2.92841 2.92557 0.009591 0.009591 -0.009691 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.30355921 stress="-0.78461 -0.19685 0.1946 -0.19685 -0.78461 0.1946 0.1946 0.1946 -5.31059" pbc="T T T" -In 8.78108 8.78108 8.78053 -0.000683 -0.000683 0.002059 -In 10.39922 10.39922 10.16924 0.079699 0.079699 0.184916 -In 10.39933 7.16141 7.3927 0.064517 -0.054192 -0.203788 -In 7.16141 10.39933 7.3927 -0.054192 0.064517 -0.203788 -In 7.16092 7.16092 10.16893 -0.044629 -0.044629 0.206713 -In 1.4849 10.24307 7.30072 -0.020953 -0.008475 0.002862 -In 1.48469 7.31748 10.26095 -0.01999 0.020351 -0.01357 -In 10.24307 1.4849 7.30072 -0.008475 -0.020953 0.002862 -In 10.22648 7.33446 1.4212 0.01183 0.003525 0.020038 -In 7.31748 1.48469 10.26095 0.020351 -0.01999 -0.01357 -In 7.33446 10.22648 1.4212 0.003525 0.01183 0.020038 -In 10.22934 10.22934 4.4251 0.026182 0.026182 -0.050852 -In 10.2414 4.37406 10.25877 -0.008365 0.025048 -0.01125 -In 4.37406 10.2414 10.25877 0.025048 -0.008365 -0.01125 -In 7.33144 7.33144 4.42527 -0.016601 -0.016601 -0.04755 -In 7.31932 4.37396 7.30269 0.026916 0.022328 0.004082 -In 4.37396 7.31932 7.30269 0.022328 0.026916 0.004082 -In 1.53176 1.53176 10.26196 -0.113289 -0.113289 0.062751 -In 1.46889 10.24382 1.46372 -0.036212 0.004436 0.040749 -In 10.24382 1.46889 1.46372 0.004436 -0.036212 0.040749 -In 1.46584 7.31366 4.38758 -0.058721 0.009086 -0.055913 -In 1.52172 4.33594 7.28835 -0.112467 0.128521 -0.071339 -In 7.31366 1.46584 4.38758 0.009086 -0.058721 -0.055913 -In 4.33594 1.52172 7.28835 0.128521 -0.112467 -0.071339 -In 7.31968 4.38976 1.46665 0.021486 0.046558 0.053152 -In 4.38976 7.31968 1.46665 0.046558 0.021486 0.053152 -In 10.24374 4.39339 4.38409 0.005591 0.053294 -0.055253 -In 4.39339 10.24374 4.38409 0.053294 0.005591 -0.055253 -In 4.34152 4.34152 10.28013 0.107091 0.107091 0.022968 -In 1.45879 1.45879 4.38506 -0.025729 -0.025729 -0.047838 -In 1.46256 4.39565 1.4708 -0.020779 0.01531 0.060045 -In 4.39565 1.46256 1.4708 0.01531 -0.020779 0.060045 -In 4.39495 4.39495 4.38144 0.017857 0.017857 -0.059702 -P 0.12678 0.12678 8.72977 -0.047347 -0.047347 -0.01484 -P 0.00272 8.80864 11.67971 0.022708 -0.00785 0.030857 -P 8.80864 0.00272 11.67971 -0.00785 0.022708 0.030857 -P 0.00237 8.75347 5.88085 0.013925 0.007253 -0.048105 -P 0.12555 5.7288 8.83045 -0.05505 0.07292 0.032277 -P 8.75347 0.00237 5.88085 0.007253 0.013925 -0.048105 -P 8.75341 5.85207 11.67964 -0.002606 -0.000265 0.027214 -P 5.7288 0.12555 8.83045 0.07292 -0.05505 0.032277 -P 5.85207 8.75341 11.67964 -0.000265 -0.002606 0.027214 -P 8.80843 5.85201 5.88078 -0.014187 0.005924 -0.047411 -P 5.85201 8.80843 5.88078 0.005924 -0.014187 -0.047411 -P 5.73041 5.73041 8.73075 0.068719 0.068719 -0.039793 -P 2.93031 8.78085 8.78053 -0.023506 -0.006662 0.003501 -P 8.78085 2.93031 8.78053 -0.006662 -0.023506 0.003501 -P 8.78078 8.78078 2.92132 -0.004227 -0.004227 0.040576 -P 2.93017 0.00908 0.00896 -0.050097 -0.009081 0.053166 -P 0.00908 2.93017 0.00896 -0.009081 -0.050097 0.053166 -P 11.69962 11.69962 2.92941 -0.071664 -0.071664 0.080659 -P 2.93798 0.00796 5.83964 -0.03802 -0.037475 -0.057528 -P 0.00796 2.93798 5.83964 -0.037475 -0.03802 -0.057528 -P 2.93817 5.84708 0.01421 -0.061234 0.056808 0.066323 -P 11.69153 5.87034 2.90597 -0.004555 0.027596 0.02994 -P 5.84708 2.93817 0.01421 0.056808 -0.061234 0.066323 -P 5.87034 11.69153 2.90597 0.027596 -0.004555 0.02994 -P 2.92913 5.84657 5.84275 -0.034765 0.047392 -0.08247 -P 5.84657 2.92913 5.84275 0.047392 -0.034765 -0.08247 -P 5.86232 5.86232 2.92957 0.079299 0.079299 0.091126 -P 2.94532 2.94532 8.77248 -0.074879 -0.074879 0.066439 -P 2.92876 8.78073 2.92875 -0.01664 -0.001677 -0.01017 -P 8.78073 2.92876 2.92875 -0.001677 -0.01664 -0.01017 -P 2.92554 2.92554 2.93156 0.010702 0.010702 -0.032453 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032816 stress="-1.6409 -0.01393 0.00783 -0.01393 -1.6409 0.00783 0.00783 0.00783 -2.47094" pbc="T T T" -In 8.78234 8.78234 8.77828 0.002227 0.002227 0.000158 -In 10.35195 10.35195 10.31235 -0.004581 -0.004581 0.012625 -In 10.35332 7.21168 7.24771 -0.003219 0.003803 -0.014202 -In 7.21168 10.35332 7.24771 0.003803 -0.003219 -0.014202 -In 7.21224 7.21224 10.31055 0.002495 0.002495 0.013611 -In 1.47031 10.24353 7.31093 0.00218 -0.003125 0.001375 -In 1.47058 7.32219 10.24789 0.001375 0.000788 -0.002275 -In 10.24353 1.47031 7.31093 -0.003125 0.00218 0.001375 -In 10.23974 7.32469 1.45698 0.004751 -0.007477 -0.006888 -In 7.32219 1.47058 10.24789 0.000788 0.001375 -0.002275 -In 7.32469 10.23974 1.45698 -0.007477 0.004751 -0.006888 -In 10.24055 10.24055 4.39547 0.004048 0.004048 0.004479 -In 10.24311 4.38612 10.24774 -0.003802 0.001322 0.000971 -In 4.38612 10.24311 10.24774 0.001322 -0.003802 0.000971 -In 7.32485 7.32485 4.39495 -0.004774 -0.004774 0.004667 -In 7.32184 4.38704 7.31093 0.000567 -0.004105 0.003071 -In 4.38704 7.32184 7.31093 -0.004105 0.000567 0.003071 -In 1.4855 1.4855 10.25351 -0.00059 -0.00059 0.005585 -In 1.47782 10.25325 1.48454 0.001085 0.000621 -0.001173 -In 10.25325 1.47782 1.48454 0.000621 0.001085 -0.001173 -In 1.47867 7.30996 4.36806 0.001421 0.001407 0.001295 -In 1.48559 4.37043 7.30621 0.000943 0.000843 -0.005439 -In 7.30996 1.47867 4.36806 0.001407 0.001421 0.001295 -In 4.37043 1.48559 7.30621 0.000843 0.000943 -0.005439 -In 7.3099 4.37909 1.4831 0.001775 0.002612 -0.005171 -In 4.37909 7.3099 1.4831 0.002612 0.001775 -0.005171 -In 10.2541 4.37976 4.3673 0.000737 -0.00276 0.003633 -In 4.37976 10.2541 4.3673 -0.00276 0.000737 0.003633 -In 4.36986 4.36986 10.25184 0.00391 0.00391 0.004655 -In 1.46622 1.46622 4.38987 -0.001124 -0.001124 -0.00412 -In 1.46605 4.39132 1.4604 -0.004215 0.001591 0.007029 -In 4.39132 1.46605 1.4604 0.001591 -0.004215 0.007029 -In 4.3915 4.3915 4.39008 0.000686 0.000686 -0.004089 -P 0.04893 0.04893 8.76514 -0.000644 -0.000644 -3.5e-5 -P 0.03156 8.78649 0.02673 -0.000784 0.002374 0.002419 -P 8.78649 0.03156 0.02673 0.002374 -0.000784 0.002419 -P 0.03191 8.77732 5.82444 0.000996 0.002594 0.004203 -P 0.05055 5.80761 8.79544 -0.007875 -0.002387 -0.008476 -P 8.77732 0.03191 5.82444 0.002594 0.000996 0.004203 -P 8.77693 5.82654 0.02595 0.008286 -0.008944 0.001951 -P 5.80761 0.05055 8.79544 -0.002387 -0.007875 -0.008476 -P 5.82654 8.77693 0.02595 -0.008944 0.008286 0.001951 -P 8.78709 5.82596 5.82465 0.001491 -0.00235 0.003109 -P 5.82596 8.78709 5.82465 -0.00235 0.001491 0.003109 -P 5.80752 5.80752 8.76427 -0.001459 -0.001459 0.004173 -P 2.92812 8.78211 8.7793 0.004486 0.004849 -0.002996 -P 8.78211 2.92812 8.7793 0.004849 0.004486 -0.002996 -P 8.78272 8.78272 2.92638 0.000645 0.000645 -0.001626 -P 2.92538 0.00226 0.00518 0.001673 -3.9e-5 -0.001539 -P 0.00226 2.92538 0.00518 -3.9e-5 0.001673 -0.001539 -P 0.00077 0.00077 2.93672 -0.005513 -0.005513 -0.014198 -P 2.93085 0.00312 5.84587 0.004167 -0.005166 0.005229 -P 0.00312 2.93085 5.84587 -0.005166 0.004167 0.005229 -P 2.93071 5.85452 0.00348 0.005724 -0.0046 0.003153 -P 0.00066 5.85713 2.91542 -0.000743 -0.000464 0.00534 -P 5.85452 2.93071 0.00348 -0.0046 0.005724 0.003153 -P 5.85713 0.00066 2.91542 -0.000464 -0.000743 0.00534 -P 2.92605 5.85394 5.84765 0.001089 -0.001198 -0.002149 -P 5.85394 2.92605 5.84765 -0.001198 0.001089 -0.002149 -P 5.85742 5.85742 2.93577 -0.002856 -0.002856 -0.007145 -P 2.92727 2.92727 8.77927 0.001835 0.001835 0.000242 -P 2.92958 8.78153 2.92589 -0.004417 0.002272 -0.001046 -P 8.78153 2.92958 2.92589 0.002272 -0.004417 -0.001046 -P 2.92841 2.92841 2.92535 0.005545 0.005545 -0.001826 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35025743 stress="-1.65189 -0.00689 0.01234 -0.00689 -1.65189 0.01234 0.01234 0.01234 -2.44223" pbc="T T T" -In 8.78226 8.78226 8.77832 0.003006 0.003006 -0.000347 -In 10.35089 10.35089 10.31401 -0.000785 -0.000785 0.006586 -In 10.35252 7.21265 7.24638 -0.00204 0.001483 -0.01287 -In 7.21265 10.35252 7.24638 0.001483 -0.00204 -0.01287 -In 7.213 7.213 10.31165 0.002231 0.002231 0.016667 -In 1.4698 10.24334 7.3107 0.001996 -0.001621 0.004577 -In 1.46984 7.32241 10.248 0.003234 -0.001183 -0.004331 -In 10.24334 1.4698 7.3107 -0.001621 0.001996 0.004577 -In 10.23988 7.32463 1.45812 0.006893 -0.008744 -0.008747 -In 7.32241 1.46984 10.248 -0.001183 0.003234 -0.004331 -In 7.32463 10.23988 1.45812 -0.008744 0.006893 -0.008747 -In 10.2408 10.2408 4.39402 0.004543 0.004543 0.008967 -In 10.24288 4.38695 10.24765 -0.00147 -0.002306 0.002153 -In 4.38695 10.24288 10.24765 -0.002306 -0.00147 0.002153 -In 7.32476 7.32476 4.39354 -0.006583 -0.006583 0.009426 -In 7.32215 4.38765 7.3109 -0.001932 -0.006126 0.004002 -In 4.38765 7.32215 7.3109 -0.006126 -0.001932 0.004002 -In 1.48525 1.48525 10.25321 0.003048 0.003048 0.007024 -In 1.47816 10.25346 1.48416 -1.9e-5 -0.000486 0.000739 -In 10.25346 1.47816 1.48416 -0.000486 -1.9e-5 0.000739 -In 1.47887 7.30967 4.3687 0.002437 0.003905 -0.003337 -In 1.48533 4.37055 7.30616 0.002653 -5.5e-5 -0.004852 -In 7.30967 1.47887 4.3687 0.003905 0.002437 -0.003337 -In 4.37055 1.48533 7.30616 -5.5e-5 0.002653 -0.004852 -In 7.30987 4.37866 1.48255 0.002338 0.003771 -0.000851 -In 4.37866 7.30987 1.48255 0.003771 0.002338 -0.000851 -In 10.2544 4.37936 4.36758 -0.001876 -0.001876 0.003651 -In 4.37936 10.2544 4.36758 -0.001876 -0.001876 0.003651 -In 4.36999 4.36999 10.25207 0.004707 0.004707 0.001112 -In 1.46627 1.46627 4.3896 -0.001888 -0.001888 -0.002322 -In 1.46634 4.39108 1.46104 -0.007971 0.003517 0.001914 -In 4.39108 1.46634 1.46104 0.003517 -0.007971 0.001914 -In 4.39115 4.39115 4.38964 0.003497 0.003497 -0.000587 -P 0.0485 0.0485 8.76614 -0.006503 -0.006503 -0.004268 -P 0.03106 8.78632 0.0275 0.003855 0.000792 0.003203 -P 8.78632 0.03106 0.0275 0.000792 0.003855 0.003203 -P 0.03145 8.7777 5.82349 0.004213 0.003024 0.006031 -P 0.04994 5.80806 8.79447 -0.009142 0.001373 -0.006096 -P 8.7777 0.03145 5.82349 0.003024 0.004213 0.006031 -P 8.7774 5.82701 0.02695 0.006452 -0.011772 -0.001456 -P 5.80806 0.04994 8.79447 0.001373 -0.009142 -0.006096 -P 5.82701 8.7774 0.02695 -0.011772 0.006452 -0.001456 -P 8.78675 5.82633 5.82389 0.002793 -0.005231 0.002222 -P 5.82633 8.78675 5.82389 -0.005231 0.002793 0.002222 -P 5.80842 5.80842 8.7651 -0.003955 -0.003955 0.002315 -P 2.92812 8.78215 8.77934 0.003968 0.004371 -0.00305 -P 8.78215 2.92812 8.77934 0.004371 0.003968 -0.00305 -P 8.78281 8.78281 2.92639 0.000332 0.000332 -0.002391 -P 2.92543 0.00246 0.00517 0.006093 -0.00055 -0.004629 -P 0.00246 2.92543 0.00517 -0.00055 0.006093 -0.004629 -P 0.00097 0.00097 2.93638 -0.004088 -0.004088 -0.01762 -P 2.93054 0.00334 5.846 0.00342 -0.006333 0.005619 -P 0.00334 2.93054 5.846 -0.006333 0.00342 0.005619 -P 2.93043 5.8543 0.00345 0.003189 -0.00302 0.00175 -P 0.0008 5.85681 2.91592 0.000997 0.000452 0.006093 -P 5.8543 2.93043 0.00345 -0.00302 0.003189 0.00175 -P 5.85681 0.0008 2.91592 0.000452 0.000997 0.006093 -P 2.9262 5.85366 5.84774 0.004038 0.00031 6.9e-5 -P 5.85366 2.9262 5.84774 0.00031 0.004038 6.9e-5 -P 5.85712 5.85712 2.93548 -0.003498 -0.003498 -0.011391 -P 2.92748 2.92748 8.77901 0.000408 0.000408 0.002592 -P 2.92953 8.78176 2.92588 -0.005429 -0.001073 -5.6e-5 -P 8.78176 2.92953 2.92588 -0.001073 -0.005429 -5.6e-5 -P 2.92841 2.92841 2.92528 0.004218 0.004218 0.000745 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35029036 stress="-1.67779 -0.01587 0.00808 -0.01587 -1.67779 0.00808 0.00808 0.00808 -2.38648" pbc="T T T" -In 8.78251 8.78251 8.77831 -0.000864 -0.000864 0.000635 -In 10.34986 10.34986 10.31622 0.001211 0.001211 0.002422 -In 10.35159 7.21367 7.24379 -0.002702 0.001515 -0.006046 -In 7.21367 10.35159 7.24379 0.001515 -0.002702 -0.006046 -In 7.21392 7.21392 10.31446 0.002221 0.002221 0.007746 -In 1.46956 10.243 7.311 0.001178 0.002301 0.006519 -In 1.46953 7.32247 10.24763 0.002922 -0.003997 -0.005281 -In 10.243 1.46956 7.311 0.002301 0.001178 0.006519 -In 10.24076 7.32363 1.45818 0.002501 -0.002195 -0.000481 -In 7.32247 1.46953 10.24763 -0.003997 0.002922 -0.005281 -In 7.32363 10.24076 1.45818 -0.002195 0.002501 -0.000481 -In 10.24151 10.24151 4.3937 0.000606 0.000606 0.003147 -In 10.24252 4.38744 10.2478 0.004575 -0.004422 -0.0055 -In 4.38744 10.24252 10.2478 -0.004422 0.004575 -0.0055 -In 7.32396 7.32396 4.39329 -0.003145 -0.003145 0.002625 -In 7.32221 4.38754 7.31132 -0.00316 -0.001283 0.003546 -In 4.38754 7.32221 7.31132 -0.001283 -0.00316 0.003546 -In 1.48535 1.48535 10.25371 3.1e-5 3.1e-5 -0.002272 -In 1.47846 10.25359 1.48391 0.004055 -0.001064 -0.003234 -In 10.25359 1.47846 1.48391 -0.001064 0.004055 -0.003234 -In 1.4793 7.30984 4.36891 0.000984 0.003452 -0.000136 -In 1.48539 4.37065 7.30558 0.002062 0.00036 0.001772 -In 7.30984 1.4793 4.36891 0.003452 0.000984 -0.000136 -In 4.37065 1.48539 7.30558 0.00036 0.002062 0.001772 -In 7.31009 4.37868 1.48196 0.003046 -0.00367 0.00321 -In 4.37868 7.31009 1.48196 -0.00367 0.003046 0.00321 -In 10.25446 4.3788 4.36823 -0.00466 -0.002343 -0.001402 -In 4.3788 10.25446 4.36823 -0.002343 -0.00466 -0.001402 -In 4.37062 4.37062 10.2524 -0.000647 -0.000647 -0.001035 -In 1.46612 1.46612 4.3891 -0.003591 -0.003591 -0.000224 -In 1.46573 4.39125 1.46184 -0.003197 0.003081 -0.001665 -In 4.39125 1.46573 1.46184 0.003081 -0.003197 -0.001665 -In 4.39122 4.39122 4.38919 0.004635 0.004635 0.001026 -P 0.0474 0.0474 8.76657 -0.003672 -0.003672 0.002613 -P 0.03103 8.78625 0.02854 0.009691 -0.003965 -0.002292 -P 8.78625 0.03103 0.02854 -0.003965 0.009691 -0.002292 -P 0.0315 8.77837 5.82329 0.008921 0.001333 0.000602 -P 0.04841 5.80862 8.79294 -0.004348 0.005694 -0.001497 -P 8.77837 0.0315 5.82329 0.001333 0.008921 0.000602 -P 8.77853 5.82615 0.0277 0.000265 -0.006439 -0.001365 -P 5.80862 0.04841 8.79294 0.005694 -0.004348 -0.001497 -P 5.82615 8.77853 0.0277 -0.006439 0.000265 -0.001365 -P 8.78675 5.8261 5.82346 -0.004544 -0.007977 0.000818 -P 5.8261 8.78675 5.82346 -0.007977 -0.004544 0.000818 -P 5.8088 5.8088 8.7661 0.004564 0.004564 0.001365 -P 2.92855 8.78266 8.77905 -0.000613 -0.000642 0.00253 -P 8.78266 2.92855 8.77905 -0.000642 -0.000613 0.00253 -P 8.78293 8.78293 2.92614 -0.002402 -0.002402 -0.00206 -P 2.92613 0.00259 0.00467 0.003623 -0.002272 -0.000386 -P 0.00259 2.92613 0.00467 -0.002272 0.003623 -0.000386 -P 0.0007 0.0007 2.93417 0.001903 0.001903 -0.00239 -P 2.93063 0.00284 5.84672 -0.004629 -0.0003 -2.2e-5 -P 0.00284 2.93063 5.84672 -0.0003 -0.004629 -2.2e-5 -P 2.93053 5.85377 0.0036 -0.003818 0.002658 3.7e-5 -P 0.00104 5.85658 2.91702 -0.00059 0.000333 0.006135 -P 5.85377 2.93053 0.0036 0.002658 -0.003818 3.7e-5 -P 5.85658 0.00104 2.91702 0.000333 -0.00059 0.006135 -P 2.92677 5.85344 5.84782 0.002564 0.003577 -0.00149 -P 5.85344 2.92677 5.84782 0.003577 0.002564 -0.00149 -P 5.85646 5.85646 2.93398 0.001319 0.001319 -0.004286 -P 2.92772 2.92772 8.77906 0.000332 0.000332 0.002765 -P 2.92889 8.78185 2.92587 0.002513 -0.001136 -0.00078 -P 8.78185 2.92889 2.92587 -0.001136 0.002513 -0.00078 -P 2.92887 2.92887 2.92529 -0.001736 -0.001736 0.000738 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35022107 stress="-1.6879 -0.01973 0.00689 -0.01973 -1.6879 0.00689 0.00689 0.00689 -2.36359" pbc="T T T" -In 8.78261 8.78261 8.77831 -0.002281 -0.002281 0.001026 -In 10.34944 10.34944 10.31712 0.00185 0.00185 0.001081 -In 10.35121 7.21409 7.24273 -0.003098 0.001698 -0.00366 -In 7.21409 10.35121 7.24273 0.001698 -0.003098 -0.00366 -In 7.2143 7.2143 10.3156 0.00238 0.00238 0.004656 -In 1.46946 10.24286 7.31112 0.000712 0.003667 0.007504 -In 1.46941 7.32249 10.24748 0.002599 -0.005108 -0.005938 -In 10.24286 1.46946 7.31112 0.003667 0.000712 0.007504 -In 10.24112 7.32322 1.45821 0.0009 0.000255 0.002806 -In 7.32249 1.46941 10.24748 -0.005108 0.002599 -0.005938 -In 7.32322 10.24112 1.45821 0.000255 0.0009 0.002806 -In 10.24181 10.24181 4.39357 -0.000828 -0.000828 0.000746 -In 10.24237 4.38764 10.24786 0.006846 -0.005023 -0.008504 -In 4.38764 10.24237 10.24786 -0.005023 0.006846 -0.008504 -In 7.32364 7.32364 4.39319 -0.002074 -0.002074 -0.000199 -In 7.32224 4.38749 7.31149 -0.003628 0.000584 0.003601 -In 4.38749 7.32224 7.31149 0.000584 -0.003628 0.003601 -In 1.4854 1.4854 10.25391 -0.001114 -0.001114 -0.005696 -In 1.47858 10.25364 1.48381 0.005846 -0.001248 -0.004959 -In 10.25364 1.47858 1.48381 -0.001248 0.005846 -0.004959 -In 1.47948 7.30991 4.36899 0.000521 0.003332 0.001196 -In 1.48541 4.37069 7.30534 0.001897 0.000594 0.004135 -In 7.30991 1.47948 4.36899 0.003332 0.000521 0.001196 -In 4.37069 1.48541 7.30534 0.000594 0.001897 0.004135 -In 7.31018 4.37869 1.48172 0.003478 -0.006671 0.004617 -In 4.37869 7.31018 1.48172 -0.006671 0.003478 0.004617 -In 10.25448 4.37857 4.36849 -0.005792 -0.002745 -0.003233 -In 4.37857 10.25448 4.36849 -0.002745 -0.005792 -0.003233 -In 4.37088 4.37088 10.25254 -0.002535 -0.002535 -0.001783 -In 1.46606 1.46606 4.38889 -0.004364 -0.004364 0.000419 -In 1.46548 4.39131 1.46216 -0.00145 0.002962 -0.002948 -In 4.39131 1.46548 1.46216 0.002962 -0.00145 -0.002948 -In 4.39125 4.39125 4.389 0.005178 0.005178 0.001453 -P 0.04696 0.04696 8.76674 -0.002554 -0.002554 0.0054 -P 0.03102 8.78623 0.02896 0.012045 -0.005928 -0.004542 -P 8.78623 0.03102 0.02896 -0.005928 0.012045 -0.004542 -P 0.03152 8.77864 5.82321 0.010842 0.000653 -0.001611 -P 0.04778 5.80885 8.79232 -0.00242 0.007465 0.000361 -P 8.77864 0.03152 5.82321 0.000653 0.010842 -0.001611 -P 8.77898 5.82579 0.028 -0.002267 -0.004292 -0.001296 -P 5.80885 0.04778 8.79232 0.007465 -0.00242 0.000361 -P 5.82579 8.77898 0.028 -0.004292 -0.002267 -0.001296 -P 8.78674 5.826 5.82328 -0.007545 -0.009092 0.000246 -P 5.826 8.78674 5.82328 -0.009092 -0.007545 0.000246 -P 5.80895 5.80895 8.7665 0.008005 0.008005 0.001002 -P 2.92872 8.78287 8.77893 -0.002479 -0.00269 0.004798 -P 8.78287 2.92872 8.77893 -0.00269 -0.002479 0.004798 -P 8.78298 8.78298 2.92603 -0.003519 -0.003519 -0.001922 -P 2.92642 0.00264 0.00446 0.002637 -0.002969 0.00133 -P 0.00264 2.92642 0.00446 -0.002969 0.002637 0.00133 -P 0.00059 0.00059 2.93326 0.004337 0.004337 0.003799 -P 2.93067 0.00264 5.84702 -0.007907 0.002146 -0.002297 -P 0.00264 2.93067 5.84702 0.002146 -0.007907 -0.002297 -P 2.93057 5.85355 0.00367 -0.006656 0.00496 -0.000669 -P 0.00114 5.85648 2.91747 -0.001235 0.000279 0.006161 -P 5.85355 2.93057 0.00367 0.00496 -0.006656 -0.000669 -P 5.85648 0.00114 2.91747 0.000279 -0.001235 0.006161 -P 2.927 5.85335 5.84786 0.001974 0.004902 -0.002107 -P 5.85335 2.927 5.84786 0.004902 0.001974 -0.002107 -P 5.85619 5.85619 2.93337 0.003272 0.003272 -0.001406 -P 2.92781 2.92781 8.77908 0.000299 0.000299 0.002836 -P 2.92863 8.78189 2.92586 0.005731 -0.00117 -0.001066 -P 8.78189 2.92863 2.92586 -0.00117 0.005731 -0.001066 -P 2.92905 2.92905 2.9253 -0.004164 -0.004164 0.000737 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030766 stress="-1.71054 -0.0081 0.00349 -0.0081 -1.71054 0.00349 0.00349 0.00349 -2.30547" pbc="T T T" -In 8.78255 8.78255 8.77842 -0.002255 -0.002255 0.001756 -In 10.34886 10.34886 10.31894 -0.001785 -0.001785 0.005871 -In 10.35013 7.21507 7.24032 -0.004326 0.002583 -0.004026 -In 7.21507 10.35013 7.24032 0.002583 -0.004326 -0.004026 -In 7.21528 7.21528 10.31829 0.002571 0.002571 0.001997 -In 1.46936 10.24301 7.31219 0.001267 0.003779 0.004812 -In 1.46947 7.32196 10.24652 0.000781 -0.004423 -0.003423 -In 10.24301 1.46936 7.31219 0.003779 0.001267 0.004812 -In 10.2419 7.32248 1.45858 -0.001693 0.003323 0.002446 -In 7.32196 1.46947 10.24652 -0.004423 0.000781 -0.003423 -In 7.32248 10.2419 1.45858 0.003323 -0.001693 0.002446 -In 10.24226 10.24226 4.39341 -0.00329 -0.00329 -0.003906 -In 10.24286 4.38745 10.24702 0.004251 -0.000253 -0.006744 -In 4.38745 10.24286 10.24702 -0.000253 0.004251 -0.006744 -In 7.32279 7.32279 4.39299 0.00167 0.00167 -0.002329 -In 7.32188 4.38747 7.31221 -0.002471 0.0008 0.004016 -In 4.38747 7.32188 7.31221 0.0008 -0.002471 0.004016 -In 1.48535 1.48535 10.25365 -0.002992 -0.002992 -0.001377 -In 1.47947 10.2536 1.48305 0.003425 -0.000833 -0.001493 -In 10.2536 1.47947 1.48305 -0.000833 0.003425 -0.001493 -In 1.47988 7.31041 4.36929 0.001958 0.000315 -0.000227 -In 1.48567 4.37084 7.30537 -0.00231 0.002855 0.001902 -In 7.31041 1.47988 4.36929 0.000315 0.001958 -0.000227 -In 4.37084 1.48567 7.30537 0.002855 -0.00231 0.001902 -In 7.31074 4.37796 1.4818 -0.001946 -0.004469 0.001048 -In 4.37796 7.31074 1.4818 -0.004469 -0.001946 0.001048 -In 10.25387 4.37782 4.36862 -0.000829 -0.002371 0.000414 -In 4.37782 10.25387 4.36862 -0.002371 -0.000829 0.000414 -In 4.37108 4.37108 10.25259 0.00046 0.00046 0.002197 -In 1.46545 1.46545 4.38855 -0.000703 -0.000703 0.000873 -In 1.46485 4.39178 1.46243 0.002445 0.000728 -0.000152 -In 4.39178 1.46485 1.46243 0.000728 0.002445 -0.000152 -In 4.39189 4.39189 4.38882 0.001063 0.001063 -0.001947 -P 0.04583 0.04583 8.76768 0.001035 0.001035 0.006748 -P 0.03237 8.7855 0.02925 0.005217 -0.005462 -0.005097 -P 8.7855 0.03237 0.02925 -0.005462 0.005217 -0.005097 -P 0.03278 8.77923 5.82287 0.003952 0.002386 -0.001132 -P 0.04633 5.81012 8.79118 0.002276 0.003857 -0.002448 -P 8.77923 0.03278 5.82287 0.002386 0.003952 -0.001132 -P 8.77959 5.82464 0.02843 0.000112 -0.001182 -0.001002 -P 5.81012 0.04633 8.79118 0.003857 0.002276 -0.002448 -P 5.82464 8.77959 0.02843 -0.001182 0.000112 -0.001002 -P 8.78589 5.82479 5.82297 -0.006453 -0.003829 -0.000747 -P 5.82479 8.78589 5.82297 -0.003829 -0.006453 -0.000747 -P 5.81015 5.81015 8.76738 0.006416 0.006416 0.005219 -P 2.92877 8.78295 8.77925 -0.002587 -0.004674 0.001837 -P 8.78295 2.92877 8.77925 -0.004674 -0.002587 0.001837 -P 8.78267 8.78267 2.92562 -0.001636 -0.001636 0.002588 -P 2.92727 0.0024 0.00422 -0.001662 0.002864 -0.000984 -P 0.0024 2.92727 0.00422 0.002864 -0.001662 -0.000984 -P 0.00088 0.00088 2.93199 0.001307 0.001307 0.003401 -P 2.92985 0.0025 5.84732 -0.003046 0.003362 -0.001587 -P 0.0025 2.92985 5.84732 0.003362 -0.003046 -0.001587 -P 2.92989 5.8537 0.00371 -0.002936 0.003074 -0.001985 -P 0.00118 5.85633 2.91902 -0.00101 -0.000106 0.00318 -P 5.8537 2.92989 0.00371 0.003074 -0.002936 -0.001985 -P 5.85633 0.00118 2.91902 -0.000106 -0.00101 0.00318 -P 2.92767 5.85374 5.84769 -0.001468 0.001627 0.000948 -P 5.85374 2.92767 5.84769 0.001627 -0.001468 0.000948 -P 5.85606 5.85606 2.93205 0.00306 0.00306 -0.000245 -P 2.92803 2.92803 8.77945 -0.000363 -0.000363 0.000129 -P 2.92878 8.78183 2.92573 0.00077 0.000665 -0.000275 -P 8.78183 2.92878 2.92573 0.000665 0.00077 -0.000275 -P 2.92893 2.92893 2.92539 -0.00289 -0.00289 0.000458 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35022682 stress="-1.7353 0.00421 3.0e-5 0.00421 -1.7353 3.0e-5 3.0e-5 3.0e-5 -2.2431" pbc="T T T" -In 8.78248 8.78248 8.77854 -0.002221 -0.002221 0.002529 -In 10.34822 10.34822 10.32091 -0.005824 -0.005824 0.011479 -In 10.34898 7.21613 7.23772 -0.005813 0.003668 -0.004785 -In 7.21613 10.34898 7.23772 0.003668 -0.005813 -0.004785 -In 7.21634 7.21634 10.32118 0.002928 0.002928 -0.000546 -In 1.46924 10.24317 7.31336 0.001799 0.003899 0.002246 -In 1.46953 7.32139 10.24548 -0.001201 -0.003851 -0.00105 -In 10.24317 1.46924 7.31336 0.003899 0.001799 0.002246 -In 10.24274 7.32167 1.45897 -0.004168 0.006311 0.002163 -In 7.32139 1.46953 10.24548 -0.003851 -0.001201 -0.00105 -In 7.32167 10.24274 1.45897 0.006311 -0.004168 0.002163 -In 10.24275 10.24275 4.39324 -0.005683 -0.005683 -0.009004 -In 10.2434 4.38724 10.2461 0.001514 0.00493 -0.004983 -In 4.38724 10.2434 10.2461 0.00493 0.001514 -0.004983 -In 7.32188 7.32188 4.39276 0.005375 0.005375 -0.004705 -In 7.32149 4.38745 7.313 -0.001329 0.001027 0.004747 -In 4.38745 7.32149 7.313 0.001027 -0.001329 0.004747 -In 1.4853 1.4853 10.25336 -0.005004 -0.005004 0.00336 -In 1.48043 10.25355 1.48223 0.000991 -0.000364 0.002102 -In 10.25355 1.48043 1.48223 -0.000364 0.000991 0.002102 -In 1.4803 7.31095 4.36962 0.003665 -0.002817 -0.001683 -In 1.48594 4.371 7.30539 -0.00677 0.00534 -0.00057 -In 7.31095 1.4803 4.36962 -0.002817 0.003665 -0.001683 -In 4.371 1.48594 7.30539 0.00534 -0.00677 -0.00057 -In 7.31135 4.37716 1.48187 -0.007617 -0.002309 -0.00287 -In 4.37716 7.31135 1.48187 -0.002309 -0.007617 -0.00287 -In 10.25322 4.37702 4.36877 0.004363 -0.00224 0.00444 -In 4.37702 10.25322 4.36877 -0.00224 0.004363 0.00444 -In 4.3713 4.3713 10.25264 0.003834 0.003834 0.006519 -In 1.46478 1.46478 4.38819 0.003032 0.003032 0.001209 -In 1.46416 4.39228 1.46273 0.006476 -0.001571 0.002969 -In 4.39228 1.46416 1.46273 -0.001571 0.006476 0.002969 -In 4.39258 4.39258 4.38862 -0.003257 -0.003257 -0.005697 -P 0.0446 0.0446 8.7687 0.004911 0.004911 0.008206 -P 0.03382 8.78473 0.02955 -0.002136 -0.004951 -0.005709 -P 8.78473 0.03382 0.02955 -0.004951 -0.002136 -0.005709 -P 0.03414 8.77986 5.82251 -0.003496 0.004261 -0.000615 -P 0.04476 5.8115 8.78996 0.007345 -2.5e-5 -0.005463 -P 8.77986 0.03414 5.82251 0.004261 -0.003496 -0.000615 -P 8.78025 5.8234 0.02889 0.002669 0.002214 -0.000706 -P 5.8115 0.04476 8.78996 -2.5e-5 0.007345 -0.005463 -P 5.8234 8.78025 0.02889 0.002214 0.002669 -0.000706 -P 8.78496 5.82349 5.82264 -0.005281 0.001862 -0.001824 -P 5.82349 8.78496 5.82264 0.001862 -0.005281 -0.001824 -P 5.81144 5.81144 8.76833 0.004733 0.004733 0.009722 -P 2.92882 8.78305 8.77959 -0.002707 -0.006805 -0.001347 -P 8.78305 2.92882 8.77959 -0.006805 -0.002707 -0.001347 -P 8.78234 8.78234 2.92518 0.000394 0.000394 0.00742 -P 2.92818 0.00213 0.00396 -0.00627 0.009145 -0.003502 -P 0.00213 2.92818 0.00396 0.009145 -0.00627 -0.003502 -P 0.00119 0.00119 2.93061 -0.001933 -0.001933 0.002976 -P 2.92896 0.00235 5.84764 0.002143 0.004691 -0.000827 -P 0.00235 2.92896 5.84764 0.004691 0.002143 -0.000827 -P 2.92916 5.85387 0.00376 0.001036 0.001052 -0.00342 -P 0.00123 5.85617 2.9207 -0.000774 -0.000503 -3.0e-5 -P 5.85387 2.92916 0.00376 0.001052 0.001036 -0.00342 -P 5.85617 0.00123 2.9207 -0.000503 -0.000774 -3.0e-5 -P 2.92838 5.85416 5.8475 -0.00514 -0.001884 0.004245 -P 5.85416 2.92838 5.8475 -0.001884 -0.00514 0.004245 -P 5.85591 5.85591 2.93063 0.00283 0.00283 0.001013 -P 2.92826 2.92826 8.77984 -0.001069 -0.001069 -0.002799 -P 2.92895 8.78177 2.9256 -0.004551 0.002648 0.000565 -P 8.78177 2.92895 2.9256 0.002648 -0.004551 0.000565 -P 2.92881 2.92881 2.9255 -0.001522 -0.001522 0.000131 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030439 stress="-1.75894 -0.00228 0.00025 -0.00228 -1.75894 0.00025 0.00025 0.00025 -2.18972" pbc="T T T" -In 8.7822 8.7822 8.7789 0.001156 0.001156 0.001029 -In 10.34712 10.34712 10.32367 -0.004333 -0.004333 0.004366 -In 10.34745 7.21736 7.23514 -0.003217 0.002981 -0.002913 -In 7.21736 10.34745 7.23514 0.002981 -0.003217 -0.002913 -In 7.21749 7.21749 10.32346 0.003373 0.003373 0.004154 -In 1.46934 10.2437 7.31452 -0.000495 0.003024 -0.000826 -In 1.46946 7.32054 10.24454 -0.002426 -0.002289 -4.8e-5 -In 10.2437 1.46934 7.31452 0.003024 -0.000495 -0.000826 -In 10.24299 7.32167 1.45952 -0.001963 0.002635 0.001284 -In 7.32054 1.46946 10.24454 -0.002289 -0.002426 -4.8e-5 -In 7.32167 10.24299 1.45952 0.002635 -0.001963 0.001284 -In 10.24257 10.24257 4.39217 -0.000519 -0.000519 -0.002866 -In 10.24399 4.38758 10.24486 0.001628 0.002691 -0.001175 -In 4.38758 10.24399 10.24486 0.002691 0.001628 -0.001175 -In 7.3217 7.3217 4.3921 0.002404 0.002404 -0.00172 -In 7.32104 4.38753 7.31412 -0.003578 0.001883 0.001759 -In 4.38753 7.32104 7.31412 0.001883 -0.003578 0.001759 -In 1.48475 1.48475 10.25348 0.002221 0.002221 0.000703 -In 1.48131 10.25348 1.48179 -0.004159 0.001707 -0.001077 -In 10.25348 1.48131 1.48179 0.001707 -0.004159 -0.001077 -In 1.48102 7.3111 4.3697 -0.000446 -0.001844 0.001352 -In 1.48547 4.37167 7.30536 -0.001369 -0.000928 -0.001044 -In 7.3111 1.48102 4.3697 -0.001844 -0.000446 0.001352 -In 4.37167 1.48547 7.30536 -0.000928 -0.001369 -0.001044 -In 7.31106 4.37628 1.48164 -0.001867 0.000757 -0.003388 -In 4.37628 7.31106 1.48164 0.000757 -0.001867 -0.003388 -In 10.25313 4.37615 4.36934 0.003278 -0.000188 0.004674 -In 4.37615 10.25313 4.36934 -0.000188 0.003278 0.004674 -In 4.37186 4.37186 10.25335 0.00082 0.00082 1.4e-5 -In 1.46456 1.46456 4.38802 0.001677 0.001677 0.000439 -In 1.46428 4.39252 1.46327 0.003018 -0.001505 0.000931 -In 4.39252 1.46428 1.46327 -0.001505 0.003018 0.000931 -In 4.3928 4.3928 4.38787 -0.003473 -0.003473 0.00018 -P 0.04412 0.04412 8.77036 -0.00278 -0.00278 0.005831 -P 0.03477 8.78359 0.02922 -0.003457 -0.001664 0.002404 -P 8.78359 0.03477 0.02922 -0.001664 -0.003457 0.002404 -P 0.03488 8.78081 5.82216 -0.004723 0.003535 -0.002323 -P 0.04425 5.8126 8.78841 -0.000725 0.001852 -0.006273 -P 8.78081 0.03488 5.82216 0.003535 -0.004723 -0.002323 -P 8.78105 5.82263 0.02918 0.001774 0.002488 0.002289 -P 5.8126 0.04425 8.78841 0.001852 -0.000725 -0.006273 -P 5.82263 8.78105 0.02918 0.002488 0.001774 0.002289 -P 8.78368 5.82263 5.82219 -0.001364 0.002139 -0.002857 -P 5.82263 8.78368 5.82219 0.002139 -0.001364 -0.002857 -P 5.81297 5.81297 8.77009 0.000332 0.000332 0.006947 -P 2.92858 8.78243 8.77973 -2.8e-5 -0.000981 -0.001174 -P 8.78243 2.92858 8.77973 -0.000981 -2.8e-5 -0.001174 -P 8.78211 8.78211 2.92558 0.001002 0.001002 0.000826 -P 2.92827 0.00286 0.00339 3.7e-5 0.003412 -0.00092 -P 0.00286 2.92827 0.00339 0.003412 3.7e-5 -0.00092 -P 0.00124 0.00124 2.92981 -0.002497 -0.002497 0.00069 -P 2.92846 0.00271 5.84781 0.00319 0.002634 0.002048 -P 0.00271 2.92846 5.84781 0.002634 0.00319 0.002048 -P 2.92868 5.85411 0.00345 0.000967 -0.002815 -0.001182 -P 0.00119 5.85599 2.92204 -0.000539 -0.000419 -0.004615 -P 5.85411 2.92868 0.00345 -0.002815 0.000967 -0.001182 -P 5.85599 0.00119 2.92204 -0.000419 -0.000539 -0.004615 -P 2.92843 5.8543 5.84778 0.00029 -0.003999 0.002535 -P 5.8543 2.92843 5.84778 -0.003999 0.00029 0.002535 -P 5.85609 5.85609 2.92959 0.000263 0.000263 0.001882 -P 2.92834 2.92834 8.77986 0.000169 0.000169 -0.001911 -P 2.92862 8.78198 2.92554 -0.000191 0.000664 0.000105 -P 8.78198 2.92862 2.92554 0.000664 -0.000191 0.000105 -P 2.92855 2.92855 2.92559 0.000779 0.000779 0.000312 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35027406 stress="-1.77106 -0.00567 9.0e-5 -0.00567 -1.77106 9.0e-5 9.0e-5 9.0e-5 -2.16359" pbc="T T T" -In 8.78205 8.78205 8.77908 0.002755 0.002755 0.000369 -In 10.34657 10.34657 10.32505 -0.003669 -0.003669 0.000918 -In 10.34669 7.21797 7.23384 -0.001941 0.002628 -0.001962 -In 7.21797 10.34669 7.23384 0.002628 -0.001941 -0.001962 -In 7.21807 7.21807 10.3246 0.003619 0.003619 0.006526 -In 1.46938 10.24396 7.31511 -0.001611 0.002634 -0.002381 -In 1.46942 7.32011 10.24407 -0.003054 -0.001685 0.000368 -In 10.24396 1.46938 7.31511 0.002634 -0.001611 -0.002381 -In 10.24311 7.32167 1.45979 -0.000947 0.000924 0.000925 -In 7.32011 1.46942 10.24407 -0.001685 -0.003054 0.000368 -In 7.32167 10.24311 1.45979 0.000924 -0.000947 0.000925 -In 10.24248 10.24248 4.39164 0.001894 0.001894 -3.3e-5 -In 10.24428 4.38775 10.24423 0.001762 0.00167 0.000527 -In 4.38775 10.24428 10.24423 0.00167 0.001762 0.000527 -In 7.3216 7.3216 4.39176 0.001004 0.001004 -0.000426 -In 7.32081 4.38757 7.31468 -0.004683 0.002336 0.000277 -In 4.38757 7.32081 7.31468 0.002336 -0.004683 0.000277 -In 1.48447 1.48447 10.25354 0.005703 0.005703 -0.000622 -In 1.48175 10.25344 1.48157 -0.006528 0.002714 -0.002757 -In 10.25344 1.48175 1.48157 0.002714 -0.006528 -0.002757 -In 1.48138 7.31118 4.36975 -0.002327 -0.001392 0.002858 -In 1.48524 4.37201 7.30534 0.001124 -0.003886 -0.001285 -In 7.31118 1.48138 4.36975 -0.001392 -0.002327 0.002858 -In 4.37201 1.48524 7.30534 -0.003886 0.001124 -0.001285 -In 7.31092 4.37584 1.48153 0.00082 0.002177 -0.003706 -In 4.37584 7.31092 1.48153 0.002177 0.00082 -0.003706 -In 10.25309 4.37571 4.36962 0.002804 0.000756 0.004908 -In 4.37571 10.25309 4.36962 0.000756 0.002804 0.004908 -In 4.37215 4.37215 10.25371 -0.000541 -0.000541 -0.003032 -In 1.46445 1.46445 4.38793 0.001045 0.001045 3.1e-5 -In 1.46433 4.39264 1.46354 0.001396 -0.001425 8.5e-5 -In 4.39264 1.46433 1.46354 -0.001425 0.001396 8.5e-5 -In 4.39291 4.39291 4.3875 -0.00356 -0.00356 0.002926 -P 0.04388 0.04388 8.77119 -0.006627 -0.006627 0.004657 -P 0.03524 8.78302 0.02905 -0.004133 -1.0e-5 0.006491 -P 8.78302 0.03524 0.02905 -1.0e-5 -0.004133 0.006491 -P 0.03525 8.78129 5.82198 -0.005365 0.00317 -0.003161 -P 0.04399 5.81315 8.78763 -0.004773 0.00278 -0.006675 -P 8.78129 0.03525 5.82198 0.00317 -0.005365 -0.003161 -P 8.78145 5.82224 0.02933 0.001339 0.002638 0.003781 -P 5.81315 0.04399 8.78763 0.00278 -0.004773 -0.006675 -P 5.82224 8.78145 0.02933 0.002638 0.001339 0.003781 -P 8.78303 5.82219 5.82196 0.0006 0.00227 -0.003366 -P 5.82219 8.78303 5.82196 0.00227 0.0006 -0.003366 -P 5.81373 5.81373 8.77097 -0.001865 -0.001865 0.005562 -P 2.92846 8.78212 8.7798 0.001313 0.001937 -0.001089 -P 8.78212 2.92846 8.7798 0.001937 0.001313 -0.001089 -P 8.782 8.782 2.92579 0.001312 0.001312 -0.002456 -P 2.92831 0.00323 0.00311 0.003176 0.000547 0.000384 -P 0.00323 2.92831 0.00311 0.000547 0.003176 0.000384 -P 0.00127 0.00127 2.9294 -0.00279 -0.00279 -0.000456 -P 2.92821 0.00289 5.8479 0.003723 0.001603 0.003511 -P 0.00289 2.92821 5.8479 0.001603 0.003723 0.003511 -P 2.92844 5.85423 0.0033 0.000945 -0.00476 -4.8e-5 -P 0.00116 5.8559 2.92272 -0.000413 -0.000386 -0.006879 -P 5.85423 2.92844 0.0033 -0.00476 0.000945 -4.8e-5 -P 5.8559 0.00116 2.92272 -0.000386 -0.000413 -0.006879 -P 2.92846 5.85437 5.84793 0.002989 -0.00506 0.001694 -P 5.85437 2.92846 5.84793 -0.00506 0.002989 0.001694 -P 5.85617 5.85617 2.92907 -0.001033 -0.001033 0.002304 -P 2.92838 2.92838 8.77988 0.000784 0.000784 -0.001461 -P 2.92846 8.78209 2.92551 0.00197 -0.000328 -0.000109 -P 8.78209 2.92846 2.92551 -0.000328 0.00197 -0.000109 -P 2.92842 2.92842 2.92564 0.001931 0.001931 0.000414 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3503404 stress="-1.78675 -0.01137 0.00198 -0.01137 -1.78675 0.00199 0.00198 0.00199 -2.13311" pbc="T T T" -In 8.78221 8.78221 8.77931 0.001181 0.001181 -0.000763 -In 10.34555 10.34555 10.32665 -0.002862 -0.002862 0.002492 -In 10.34564 7.21894 7.23221 -0.002696 0.002855 -0.003107 -In 7.21894 10.34564 7.23221 0.002855 -0.002696 -0.003107 -In 7.21911 7.21911 10.32658 0.00234 0.00234 0.004105 -In 1.46925 10.24455 7.31547 -0.003414 -0.000174 -0.001444 -In 1.46904 7.31945 10.2436 -0.002388 0.001065 0.001019 -In 10.24455 1.46925 7.31547 -0.000174 -0.003414 -0.001444 -In 10.24314 7.32178 1.46019 -0.000574 -0.001086 0.002127 -In 7.31945 1.46904 10.2436 0.001065 -0.002388 0.001019 -In 7.32178 10.24314 1.46019 -0.001086 -0.000574 0.002127 -In 10.24259 10.24259 4.39106 0.001089 0.001089 -0.001111 -In 10.2448 4.38812 10.24361 -0.000378 0.001679 0.001315 -In 4.38812 10.2448 10.24361 0.001679 -0.000378 0.001315 -In 7.32162 7.32162 4.39135 -0.000431 -0.000431 -0.002552 -In 7.32004 4.38788 7.31532 -0.001273 0.002959 -0.001113 -In 4.38788 7.32004 7.31532 0.002959 -0.001273 -0.001113 -In 1.48482 1.48482 10.25353 0.002925 0.002925 -0.002662 -In 1.48149 10.25371 1.48101 -0.000949 0.000524 -0.000821 -In 10.25371 1.48149 1.48101 0.000524 -0.000949 -0.000821 -In 1.48151 7.3111 4.37011 -0.0022 -0.001243 0.00111 -In 1.48511 4.37194 7.30517 0.003507 -0.001675 0.001976 -In 7.3111 1.48151 4.37011 -0.001243 -0.0022 0.00111 -In 4.37194 1.48511 7.30517 -0.001675 0.003507 0.001976 -In 7.31085 4.37561 1.48098 0.001233 0.001962 0.000215 -In 4.37561 7.31085 1.48098 0.001962 0.001233 0.000215 -In 10.25336 4.37532 4.37049 0.000796 0.002193 -0.002188 -In 4.37532 10.25336 4.37049 0.002193 0.000796 -0.002188 -In 4.37239 4.37239 10.25376 -0.003107 -0.003107 -0.003182 -In 1.46445 1.46445 4.38785 -0.000702 -0.000702 -0.00079 -In 1.46455 4.39261 1.46385 -0.000373 -0.000746 -0.000671 -In 4.39261 1.46455 1.46385 -0.000746 -0.000373 -0.000671 -In 4.39263 4.39263 4.38742 0.000179 0.000179 0.001793 -P 0.04287 0.04287 8.77262 -0.002618 -0.002618 0.002881 -P 0.03529 8.7824 0.0296 -0.001786 5.5e-5 0.003 -P 8.7824 0.03529 0.0296 5.5e-5 -0.001786 0.003 -P 0.03505 8.78216 5.82143 -5.2e-5 0.000425 -0.001128 -P 0.04318 5.81407 8.78604 -0.004281 0.001325 -0.003627 -P 8.78216 0.03505 5.82143 0.000425 -5.2e-5 -0.001128 -P 8.78204 5.82211 0.02992 0.00223 0.000482 0.001172 -P 5.81407 0.04318 8.78604 0.001325 -0.004281 -0.003627 -P 5.82211 8.78204 0.02992 0.000482 0.00223 0.001172 -P 8.7824 5.82198 5.82133 0.000228 0.000514 0.000731 -P 5.82198 8.7824 5.82133 0.000514 0.000228 0.000731 -P 5.81435 5.81435 8.77256 0.001509 0.001509 0.00319 -P 2.92848 8.782 8.77975 0.000794 0.002277 -0.0006 -P 8.782 2.92848 8.77975 0.002277 0.000794 -0.0006 -P 8.78202 8.78202 2.92573 0.00125 0.00125 -0.001707 -P 2.92872 0.00368 0.00284 0.002203 -0.002163 0.001141 -P 0.00368 2.92872 0.00284 -0.002163 0.002203 0.001141 -P 0.00098 0.00098 2.92891 0.002046 0.002046 0.00124 -P 2.92836 0.00327 5.84839 -0.002079 0.000555 0.001125 -P 0.00327 2.92836 5.84839 0.000555 -0.002079 0.001125 -P 2.92828 5.85383 0.00312 -0.000256 -0.002263 -0.000655 -P 0.0011 5.85576 2.92267 0.000658 -0.000995 -0.001282 -P 5.85383 2.92828 0.00312 -0.002263 -0.000256 -0.000655 -P 5.85576 0.0011 2.92267 -0.000995 0.000658 -0.001282 -P 2.92882 5.85388 5.84827 0.000942 -0.001418 0.000113 -P 5.85388 2.92882 5.84827 -0.001418 0.000942 0.000113 -P 5.85615 5.85615 2.92877 -0.003038 -0.003038 0.001265 -P 2.92851 2.92851 8.77973 0.00149 0.00149 -0.00116 -P 2.9285 8.78218 2.92547 0.00051 0.001296 -0.000109 -P 8.78218 2.9285 2.92547 0.001296 0.00051 -0.000109 -P 2.92849 2.92849 2.92574 -5.5e-5 -5.5e-5 0.000363 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35031548 stress="-1.7976 -0.01604 0.00323 -0.01604 -1.7976 0.00323 0.00323 0.00323 -2.10671" pbc="T T T" -In 8.78234 8.78234 8.7795 -0.000152 -0.000152 -0.001718 -In 10.34474 10.34474 10.32794 -0.00209 -0.00209 0.003561 -In 10.34479 7.21971 7.23091 -0.003152 0.002885 -0.0038 -In 7.21971 10.34479 7.23091 0.002885 -0.003152 -0.0038 -In 7.21994 7.21994 10.32816 0.001152 0.001152 0.001868 -In 1.46915 10.24502 7.31577 -0.004826 -0.002556 -0.000695 -In 1.46873 7.31892 10.24322 -0.001743 0.003391 0.001586 -In 10.24502 1.46915 7.31577 -0.002556 -0.004826 -0.000695 -In 10.24316 7.32186 1.46051 -0.00026 -0.002737 0.003005 -In 7.31892 1.46873 10.24322 0.003391 -0.001743 0.001586 -In 7.32186 10.24316 1.46051 -0.002737 -0.00026 0.003005 -In 10.24268 10.24268 4.39059 0.000386 0.000386 -0.001875 -In 10.24521 4.38842 10.24312 -0.002208 0.001599 0.002018 -In 4.38842 10.24521 10.24312 0.001599 -0.002208 0.002018 -In 7.32163 7.32163 4.39103 -0.001602 -0.001602 -0.004166 -In 7.31942 4.38813 7.31583 0.001641 0.003379 -0.002306 -In 4.38813 7.31942 7.31583 0.003379 0.001641 -0.002306 -In 1.48509 1.48509 10.25353 0.000496 0.000496 -0.004287 -In 1.48128 10.25392 1.48057 0.003666 -0.001329 0.000862 -In 10.25392 1.48128 1.48057 -0.001329 0.003666 0.000862 -In 1.48162 7.31104 4.37041 -0.002077 -0.001078 -0.000433 -In 1.485 4.37188 7.30504 0.005446 0.00021 0.00469 -In 7.31104 1.48162 4.37041 -0.001078 -0.002077 -0.000433 -In 4.37188 1.485 7.30504 0.00021 0.005446 0.00469 -In 7.3108 4.37543 1.48055 0.001567 0.001812 0.003539 -In 4.37543 7.3108 1.48055 0.001812 0.001567 0.003539 -In 10.25358 4.375 4.37118 -0.000913 0.003402 -0.008088 -In 4.375 10.25358 4.37118 0.003402 -0.000913 -0.008088 -In 4.37259 4.37259 10.25379 -0.005223 -0.005223 -0.003272 -In 1.46445 1.46445 4.38777 -0.002104 -0.002104 -0.001423 -In 1.46473 4.39259 1.46409 -0.001851 -0.000163 -0.00133 -In 4.39259 1.46473 1.46409 -0.000163 -0.001851 -0.00133 -In 4.3924 4.3924 4.38736 0.003314 0.003314 0.000858 -P 0.04207 0.04207 8.77376 0.000611 0.000611 0.00135 -P 0.03533 8.78191 0.03003 8.4e-5 0.000141 0.000225 -P 8.78191 0.03533 0.03003 0.000141 8.4e-5 0.000225 -P 0.03489 8.78286 5.82099 0.004197 -0.00178 0.000494 -P 0.04252 5.8148 8.78476 -0.003881 0.000154 -0.001112 -P 8.78286 0.03489 5.82099 -0.00178 0.004197 0.000494 -P 8.78251 5.82202 0.03039 0.002929 -0.001219 -0.000916 -P 5.8148 0.04252 8.78476 0.000154 -0.003881 -0.001112 -P 5.82202 8.78251 0.03039 -0.001219 0.002929 -0.000916 -P 8.78189 5.82181 5.82083 -3.9e-5 -0.000868 0.004008 -P 5.82181 8.78189 5.82083 -0.000868 -3.9e-5 0.004008 -P 5.81485 5.81485 8.77383 0.004171 0.004171 0.001208 -P 2.9285 8.7819 8.77972 0.000388 0.002558 -0.000211 -P 8.7819 2.9285 8.77972 0.002558 0.000388 -0.000211 -P 8.78204 8.78204 2.92568 0.001201 0.001201 -0.001115 -P 2.92904 0.00405 0.00263 0.001425 -0.004301 0.001743 -P 0.00405 2.92904 0.00263 -0.004301 0.001425 0.001743 -P 0.00075 0.00075 2.92852 0.005903 0.005903 0.002557 -P 2.92848 0.00357 5.84879 -0.006718 -0.000279 -0.000791 -P 0.00357 2.92848 5.84879 -0.000279 -0.006718 -0.000791 -P 2.92816 5.8535 0.00298 -0.00121 -0.000273 -0.001145 -P 0.00104 5.85564 2.92263 0.001524 -0.001478 0.003221 -P 5.8535 2.92816 0.00298 -0.000273 -0.00121 -0.001145 -P 5.85564 0.00104 2.92263 -0.001478 0.001524 0.003221 -P 2.92911 5.85348 5.84855 -0.000694 0.001458 -0.001148 -P 5.85348 2.92911 5.84855 0.001458 -0.000694 -0.001148 -P 5.85613 5.85613 2.92852 -0.004626 -0.004626 0.000403 -P 2.92861 2.92861 8.77961 0.002046 0.002046 -0.000921 -P 2.92854 8.78224 2.92544 -0.000649 0.002589 -9.3e-5 -P 8.78224 2.92854 2.92544 0.002589 -0.000649 -9.3e-5 -P 2.92855 2.92855 2.92582 -0.001644 -0.001644 0.00033 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.31540271 stress="-0.83955 0.02346 -0.19176 0.02346 -0.83955 -0.19177 -0.19176 -0.19177 -5.22628" pbc="T T T" -In 8.7813 8.7813 8.78048 -0.005448 -0.005448 0.003859 -In 10.40294 10.40294 10.17698 0.044402 0.044402 0.119652 -In 10.40311 7.15736 7.38529 0.020253 0.001324 -0.155203 -In 7.15736 10.40311 7.38529 0.001324 0.020253 -0.155203 -In 7.15662 7.15662 10.17651 0.020634 0.020634 0.156408 -In 1.48423 10.24249 7.30106 -0.017631 -0.000836 -0.002799 -In 1.4839 7.31769 10.26082 -0.013817 0.026447 -0.017665 -In 10.24249 1.48423 7.30106 -0.000836 -0.017631 -0.002799 -In 10.22686 7.33391 1.42179 0.010036 0.016707 0.017912 -In 7.31769 1.4839 10.26082 0.026447 -0.013817 -0.017665 -In 7.33391 10.22686 1.42179 0.016707 0.010036 0.017912 -In 10.23117 10.23117 4.42071 -0.000807 -0.000807 0.016288 -In 10.23998 4.37738 10.25752 0.015768 -0.030419 0.007563 -In 4.37738 10.23998 10.25752 -0.030419 0.015768 0.007563 -In 7.32936 7.32936 4.42097 0.020962 0.020962 0.019806 -In 7.32046 4.37723 7.30403 0.018357 -0.033525 -0.020452 -In 4.37723 7.32046 7.30403 -0.033525 0.018357 -0.020452 -In 1.52991 1.52991 10.26268 -0.136439 -0.136439 0.084554 -In 1.4677 10.24377 1.46446 -0.02996 0.007393 0.046286 -In 10.24377 1.4677 1.46446 0.007393 -0.02996 0.046286 -In 1.46309 7.31177 4.38559 -0.031221 0.054042 -0.042574 -In 1.51477 4.34489 7.28204 -0.03347 0.011157 0.019126 -In 7.31177 1.46309 4.38559 0.054042 -0.031221 -0.042574 -In 4.34489 1.51477 7.28204 0.011157 -0.03347 0.019126 -In 7.32085 4.39344 1.46887 0.009547 -0.005283 0.035289 -In 4.39344 7.32085 1.46887 -0.005283 0.009547 0.035289 -In 10.24366 4.39892 4.38032 0.006967 -0.033736 -0.006263 -In 4.39892 10.24366 4.38032 -0.033736 0.006967 -0.006263 -In 4.3533 4.3533 10.2901 -0.059111 -0.059111 -0.141498 -In 1.45715 1.45715 4.38345 -0.004936 -0.004936 -0.038786 -In 1.46283 4.39764 1.47348 -0.036745 -0.017931 0.035495 -In 4.39764 1.46283 1.47348 -0.017931 -0.036745 0.035495 -In 4.39658 4.39658 4.37798 -0.007204 -0.007204 -0.019014 -P 0.12617 0.12617 8.72884 -0.059495 -0.059495 -0.003136 -P 0.00346 8.80943 11.67933 0.01921 -0.028652 0.054589 -P 8.80943 0.00346 11.67933 -0.028652 0.01921 0.054589 -P 0.00294 8.7531 5.88087 0.009718 0.018439 -0.073058 -P 0.12431 5.73034 8.83084 -0.057325 0.078118 0.040491 -P 8.7531 0.00294 5.88087 0.018439 0.009718 -0.073058 -P 8.75301 5.85184 11.67923 0.004444 0.00395 0.049874 -P 5.73034 0.12431 8.83084 0.078118 -0.057325 0.040491 -P 5.85184 8.75301 11.67923 0.00395 0.004444 0.049874 -P 8.80912 5.85176 5.88076 -0.035798 0.013654 -0.071374 -P 5.85176 8.80912 5.88076 0.013654 -0.035798 -0.071374 -P 5.73277 5.73277 8.73031 0.055084 0.055084 -0.050851 -P 2.92867 8.78095 8.78048 -0.001263 -0.012304 0.00645 -P 8.78095 2.92867 8.78048 -0.012304 -0.001263 0.00645 -P 8.78085 8.78085 2.92386 -0.007924 -0.007924 0.00891 -P 2.92619 0.01029 0.01044 0.005752 -0.03797 0.050681 -P 0.01029 2.92619 0.01044 -0.03797 0.005752 0.050681 -P 11.69662 11.69662 2.9342 -0.043808 -0.043808 0.020453 -P 2.93501 0.01011 5.84054 0.0026 -0.098877 -0.103094 -P 0.01011 2.93501 5.84054 -0.098877 0.0026 -0.103094 -P 2.9353 5.84557 0.01337 -0.034349 0.115004 0.115533 -P 11.69167 5.87051 2.9092 -0.00937 0.038343 -0.02323 -P 5.84557 2.9353 0.01337 0.115004 -0.034349 0.115533 -P 5.87051 11.69167 2.9092 0.038343 -0.00937 -0.02323 -P 2.92462 5.84632 5.84022 0.040744 0.075979 -0.073773 -P 5.84632 2.92462 5.84022 0.075979 0.040744 -0.073773 -P 5.86566 5.86566 2.93444 0.048087 0.048087 0.034452 -P 2.93324 2.93324 8.77538 0.122147 0.122147 0.014921 -P 2.9279 8.78106 2.92787 -0.007022 -0.009315 0.002732 -P 8.78106 2.9279 2.92787 -0.009315 -0.007022 0.002732 -P 2.92601 2.92601 2.92972 0.006722 0.006722 -0.011094 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032992 stress="-1.81531 -0.00218 0.00784 -0.00218 -1.81531 0.00784 0.00784 0.00784 -2.06509" pbc="T T T" -In 8.78247 8.78247 8.77953 -0.001358 -0.001358 -0.000798 -In 10.34354 10.34354 10.32987 0.0005 0.0005 0.00232 -In 10.34344 7.22096 7.22893 -0.000224 0.001205 -0.002555 -In 7.22096 10.34344 7.22893 0.001205 -0.000224 -0.002555 -In 7.22105 7.22105 10.33025 0.000983 0.000983 0.000768 -In 1.46848 10.24528 7.31603 -0.001632 -0.002235 0.002217 -In 1.46817 7.31869 10.24296 0.00024 0.003115 -0.00176 -In 10.24528 1.46848 7.31603 -0.002235 -0.001632 0.002217 -In 10.24316 7.32165 1.46123 0.002584 -0.003107 0.001319 -In 7.31869 1.46817 10.24296 0.003115 0.00024 -0.00176 -In 7.32165 10.24316 1.46123 -0.003107 0.002584 0.001319 -In 10.24283 10.24283 4.38983 0.002305 0.002305 0.000204 -In 10.24545 4.38895 10.24276 -0.001823 -0.000938 -0.00079 -In 4.38895 10.24545 10.24276 -0.000938 -0.001823 -0.00079 -In 7.32146 7.32146 4.39016 -0.002594 -0.002594 -0.000878 -In 7.31887 4.38881 7.31618 0.003535 -0.000851 0.000482 -In 4.38881 7.31887 7.31618 -0.000851 0.003535 0.000482 -In 1.48548 1.48548 10.25303 -0.00256 -0.00256 0.001384 -In 1.48145 10.25403 1.48014 0.003207 -0.001131 0.002515 -In 10.25403 1.48145 1.48014 -0.001131 0.003207 0.002515 -In 1.4815 7.31085 4.37071 0.00189 0.000804 -0.002416 -In 1.4855 4.37184 7.30542 -0.001686 0.002075 0.000271 -In 7.31085 1.4815 4.37071 0.000804 0.00189 -0.002416 -In 4.37184 1.4855 7.30542 0.002075 -0.001686 0.000271 -In 7.31091 4.37541 1.48043 0.000637 -0.001571 0.00261 -In 4.37541 7.31091 1.48043 -0.001571 0.000637 0.00261 -In 10.25373 4.37502 4.37108 -0.000837 -0.00022 -0.002446 -In 4.37502 10.25373 4.37108 -0.00022 -0.000837 -0.002446 -In 4.37223 4.37223 10.25347 0.000141 0.000141 0.000241 -In 1.4642 1.4642 4.38753 0.000613 0.000613 0.001502 -In 1.46472 4.39254 1.46423 -0.000887 -0.00064 -0.001441 -In 4.39254 1.46472 1.46423 -0.00064 -0.000887 -0.001441 -In 4.39251 4.39251 4.38739 -9.0e-6 -9.0e-6 0.000873 -P 0.04118 0.04118 8.77527 0.000521 0.000521 -0.00068 -P 0.03539 8.78134 0.03058 0.00104 0.00025 0.001639 -P 8.78134 0.03539 0.03058 0.00025 0.00104 0.001639 -P 0.03517 8.78349 5.82053 0.002268 -0.003023 -0.001023 -P 0.0413 5.81569 8.78312 -0.00102 0.001229 0.002704 -P 8.78349 0.03517 5.82053 -0.003023 0.002268 -0.001023 -P 8.7834 5.82176 0.03085 -0.001011 -0.00073 0.000473 -P 5.81569 0.0413 8.78312 0.001229 -0.00102 0.002704 -P 5.82176 8.7834 0.03085 -0.00073 -0.001011 0.000473 -P 8.78129 5.82151 5.82069 0.000328 -0.000573 -0.00205 -P 5.82151 8.78129 5.82069 -0.000573 0.000328 -0.00205 -P 5.81591 5.81591 8.77547 0.002273 0.002273 -0.000704 -P 2.92856 8.78208 8.77965 -0.000326 -0.000247 -0.000262 -P 8.78208 2.92856 8.77965 -0.000247 -0.000326 -0.000262 -P 8.7822 8.7822 2.9255 -0.000688 -0.000688 0.000753 -P 2.92959 0.004 0.00257 -0.00137 -0.001739 -0.001927 -P 0.004 2.92959 0.00257 -0.001739 -0.00137 -0.001927 -P 0.00115 0.00115 2.92835 0.002748 0.002748 -0.002842 -P 2.92786 0.0039 5.84916 -0.001708 -0.002105 -0.001724 -P 0.0039 2.92786 5.84916 -0.002105 -0.001708 -0.001724 -P 2.92787 5.85309 0.00269 -0.000416 0.003668 -0.000227 -P 0.00115 5.85534 2.92296 0.002681 0.00073 0.003412 -P 5.85309 2.92787 0.00269 0.003668 -0.000416 -0.000227 -P 5.85534 0.00115 2.92296 0.00073 0.002681 0.003412 -P 2.92938 5.85318 5.84875 -0.000565 0.004391 -0.000889 -P 5.85318 2.92938 5.84875 0.004391 -0.000565 -0.000889 -P 5.85559 5.85559 2.92828 -0.000816 -0.000816 -0.002169 -P 2.92897 2.92897 8.77936 -0.000716 -0.000716 0.001166 -P 2.9285 8.78261 2.92539 -0.001928 -0.001994 0.001038 -P 8.78261 2.9285 2.92539 -0.001994 -0.001928 0.001038 -P 2.92844 2.92844 2.92595 -0.00068 -0.00068 0.00052 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35032744 stress="-1.81546 -0.00201 0.00804 -0.00201 -1.81546 0.00804 0.00804 0.00804 -2.06292" pbc="T T T" -In 8.78247 8.78247 8.77953 -0.001366 -0.001366 -0.000768 -In 10.34349 10.34349 10.32995 0.000467 0.000467 0.002452 -In 10.34338 7.22101 7.22885 -0.000233 0.00126 -0.002689 -In 7.22101 10.34338 7.22885 0.00126 -0.000233 -0.002689 -In 7.2211 7.2211 10.33033 0.001104 0.001104 0.000963 -In 1.46845 10.2453 7.31605 -0.001687 -0.002134 0.002391 -In 1.46814 7.31868 10.24295 0.000159 0.003026 -0.001947 -In 10.2453 1.46845 7.31605 -0.002134 -0.001687 0.002391 -In 10.24316 7.32164 1.46126 0.002683 -0.003168 0.001467 -In 7.31868 1.46814 10.24295 0.003026 0.000159 -0.001947 -In 7.32164 10.24316 1.46126 -0.003168 0.002683 0.001467 -In 10.24284 10.24284 4.3898 0.002414 0.002414 6.7e-5 -In 10.24546 4.38897 10.24274 -0.001721 -0.000883 -0.000984 -In 4.38897 10.24546 10.24274 -0.000883 -0.001721 -0.000984 -In 7.32145 7.32145 4.39013 -0.002674 -0.002674 -0.000954 -In 7.31885 4.38884 7.31619 0.003556 -0.000939 0.000631 -In 4.38884 7.31885 7.31619 -0.000939 0.003556 0.000631 -In 1.48549 1.48549 10.25301 -0.002587 -0.002587 0.001509 -In 1.48146 10.25403 1.48013 0.003242 -0.001093 0.002458 -In 10.25403 1.48146 1.48013 -0.001093 0.003242 0.002458 -In 1.4815 7.31084 4.37073 0.002014 0.000809 -0.002396 -In 1.48552 4.37184 7.30543 -0.001845 0.002134 0.000191 -In 7.31084 1.4815 4.37073 0.000809 0.002014 -0.002396 -In 4.37184 1.48552 7.30543 0.002134 -0.001845 0.000191 -In 7.31092 4.37541 1.48043 0.00063 -0.001714 0.002561 -In 4.37541 7.31092 1.48043 -0.001714 0.00063 0.002561 -In 10.25374 4.37502 4.37108 -0.000817 -0.000353 -0.002246 -In 4.37502 10.25374 4.37108 -0.000353 -0.000817 -0.002246 -In 4.37222 4.37222 10.25345 0.000272 0.000272 0.000303 -In 1.46419 1.46419 4.38752 0.000705 0.000705 0.001601 -In 1.46472 4.39254 1.46424 -0.000853 -0.000679 -0.001401 -In 4.39254 1.46472 1.46424 -0.000679 -0.000853 -0.001401 -In 4.39252 4.39252 4.38739 -9.4e-5 -9.4e-5 0.000879 -P 0.04114 0.04114 8.77533 0.000521 0.000521 -0.000828 -P 0.03539 8.78131 0.0306 0.001061 0.000271 0.001685 -P 8.78131 0.03539 0.0306 0.000271 0.001061 0.001685 -P 0.03518 8.78352 5.82051 0.002185 -0.00309 -0.001085 -P 0.04126 5.81572 8.78305 -0.000899 0.001263 0.002915 -P 8.78352 0.03518 5.82051 -0.00309 0.002185 -0.001085 -P 8.78344 5.82175 0.03087 -0.001188 -0.000704 0.000543 -P 5.81572 0.04126 8.78305 0.001263 -0.000899 0.002915 -P 5.82175 8.78344 0.03087 -0.000704 -0.001188 0.000543 -P 8.78126 5.8215 5.82068 0.000353 -0.000538 -0.002283 -P 5.8215 8.78126 5.82068 -0.000538 0.000353 -0.002283 -P 5.81595 5.81595 8.77554 0.002185 0.002185 -0.000841 -P 2.92857 8.78208 8.77964 -0.000356 -0.000354 -0.000255 -P 8.78208 2.92857 8.77964 -0.000354 -0.000356 -0.000255 -P 8.78221 8.78221 2.92549 -0.000765 -0.000765 0.00082 -P 2.92961 0.00399 0.00257 -0.001469 -0.001643 -0.002056 -P 0.00399 2.92961 0.00257 -0.001643 -0.001469 -0.002056 -P 0.00117 0.00117 2.92834 0.002631 0.002631 -0.003037 -P 2.92784 0.00391 5.84918 -0.001536 -0.002169 -0.001773 -P 0.00391 2.92784 5.84918 -0.002169 -0.001536 -0.001773 -P 2.92786 5.85307 0.00268 -0.000398 0.003805 -0.000194 -P 0.00115 5.85533 2.92297 0.002706 0.000811 0.003431 -P 5.85307 2.92786 0.00268 0.003805 -0.000398 -0.000194 -P 5.85533 0.00115 2.92297 0.000811 0.002706 0.003431 -P 2.92939 5.85317 5.84876 -0.000554 0.004487 -0.000872 -P 5.85317 2.92939 5.84876 0.004487 -0.000554 -0.000872 -P 5.85556 5.85556 2.92827 -0.000659 -0.000659 -0.002255 -P 2.92898 2.92898 8.77935 -0.000816 -0.000816 0.001253 -P 2.9285 8.78263 2.92539 -0.001962 -0.002163 0.001069 -P 8.78263 2.9285 2.92539 -0.002163 -0.001962 0.001069 -P 2.92844 2.92844 2.92596 -0.000652 -0.000652 0.000516 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33277015 stress="-0.91838 0.07133 -0.12581 0.07133 -0.91838 -0.12581 -0.12581 -0.12581 -5.1477" pbc="T T T" -In 8.78108 8.78108 8.78066 0.00374 0.00374 0.002126 -In 10.40643 10.40643 10.18568 -0.012316 -0.012316 0.096603 -In 10.40533 7.15621 7.3748 -0.018266 0.032322 -0.111879 -In 7.15621 10.40533 7.3748 0.032322 -0.018266 -0.111879 -In 7.15642 7.15642 10.18712 0.033277 0.033277 0.095654 -In 1.48309 10.24227 7.30101 -0.006491 -0.011822 -0.010033 -In 1.48293 7.31916 10.25984 -0.003692 0.022767 0.003947 -In 10.24227 1.48309 7.30101 -0.011822 -0.006491 -0.010033 -In 10.22751 7.33463 1.42292 -0.004753 0.016809 0.015442 -In 7.31916 1.48293 10.25984 0.022767 -0.003692 0.003947 -In 7.33463 10.22751 1.42292 0.016809 -0.004753 0.015442 -In 10.23168 10.23168 4.42026 -0.022707 -0.022707 0.021768 -In 10.24039 4.37676 10.25754 0.002355 -0.026481 0.018991 -In 4.37676 10.24039 10.25754 -0.026481 0.002355 0.018991 -In 7.32984 7.32984 4.42072 0.030021 0.030021 0.021682 -In 7.32178 4.37643 7.30335 0.015004 -0.024378 -0.027322 -In 4.37643 7.32178 7.30335 -0.024378 0.015004 -0.027322 -In 1.5221 1.5221 10.26739 -0.060425 -0.060425 0.028187 -In 1.46575 10.24415 1.46714 -0.017855 -0.006849 0.04608 -In 10.24415 1.46575 1.46714 -0.006849 -0.017855 0.04608 -In 1.46061 7.31407 4.38272 -0.00777 0.047641 -0.038702 -In 1.51089 4.34818 7.28115 -0.008779 -0.00422 0.016899 -In 7.31407 1.46061 4.38272 0.047641 -0.00777 -0.038702 -In 4.34818 1.51089 7.28115 -0.00422 -0.008779 0.016899 -In 7.32172 4.39427 1.47142 0.012434 -0.000387 0.040365 -In 4.39427 7.32172 1.47142 -0.000387 0.012434 0.040365 -In 10.24401 4.3988 4.37885 -0.016743 -0.021051 -0.021903 -In 4.3988 10.24401 4.37885 -0.021051 -0.016743 -0.021903 -In 4.35372 4.35372 10.28559 -0.031521 -0.031521 -0.051798 -In 1.45639 1.45639 4.3809 -0.000713 -0.000713 -0.031098 -In 1.46096 4.39729 1.47618 -0.025531 -0.00631 0.016257 -In 4.39729 1.46096 1.47618 -0.00631 -0.025531 0.016257 -In 4.39669 4.39669 4.37592 0.002327 0.002327 -0.009763 -P 0.12282 0.12282 8.72839 -0.043324 -0.043324 -0.012928 -P 0.00471 8.80815 11.68212 0.016987 -0.01465 0.047154 -P 8.80815 0.00471 11.68212 -0.01465 0.016987 0.047154 -P 0.00363 8.75397 5.87699 0.013191 0.026713 -0.058042 -P 0.12089 5.73496 8.83312 -0.047618 0.053247 0.009478 -P 8.75397 0.00363 5.87699 0.026713 0.013191 -0.058042 -P 8.75312 5.85199 11.68175 0.023654 -0.014574 0.053986 -P 5.73496 0.12089 8.83312 0.053247 -0.047618 0.009478 -P 5.85199 8.75312 11.68175 -0.014574 0.023654 0.053986 -P 8.80743 5.85241 5.87696 -0.020787 -0.007684 -0.057855 -P 5.85241 8.80743 5.87696 -0.007684 -0.020787 -0.057855 -P 5.73641 5.73641 8.72748 0.051301 0.051301 -0.017061 -P 2.92811 8.78033 8.7808 0.000336 0.003798 -0.001004 -P 8.78033 2.92811 8.7808 0.003798 0.000336 -0.001004 -P 8.78045 8.78045 2.9251 0.001563 0.001563 0.000387 -P 2.9253 0.00864 0.01358 0.009598 -0.038458 0.042044 -P 0.00864 2.9253 0.01358 -0.038458 0.009598 0.042044 -P 11.69339 11.69339 2.93673 -0.017856 -0.017856 0.000522 -P 2.93426 0.00551 5.83533 0.004015 -0.052472 -0.053863 -P 0.00551 2.93426 5.83533 -0.052472 0.004015 -0.053863 -P 2.93261 5.85123 0.01925 -0.00151 0.050457 0.0563 -P 11.69122 5.8726 2.90894 -0.016928 0.019175 -0.017552 -P 5.85123 2.93261 0.01925 0.050457 -0.00151 0.0563 -P 5.8726 11.69122 2.90894 0.019175 -0.016928 -0.017552 -P 2.92543 5.85029 5.83553 0.016004 0.047522 -0.046201 -P 5.85029 2.92543 5.83553 0.047522 0.016004 -0.046201 -P 5.86922 5.86922 2.93774 0.019295 0.019295 0.006494 -P 2.93609 2.93609 8.77705 0.037148 0.037148 -0.000596 -P 2.92727 8.78066 2.92775 -0.002074 0.006214 0.002571 -P 8.78066 2.92727 2.92775 0.006214 -0.002074 0.002571 -P 2.92651 2.92651 2.92858 -0.001918 -0.001918 -0.000497 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33973276 stress="-0.9907 0.13729 -0.04088 0.13729 -0.9907 -0.04088 -0.04088 -0.04088 -5.00079" pbc="T T T" -In 8.78078 8.78078 8.78092 0.014929 0.014929 -0.000228 -In 10.41119 10.41119 10.19756 -0.087852 -0.087852 0.068213 -In 10.40836 7.15463 7.36047 -0.069402 0.072741 -0.054482 -In 7.15463 10.40836 7.36047 0.072741 -0.069402 -0.054482 -In 7.15614 7.15614 10.20161 0.050166 0.050166 0.01341 -In 1.48153 10.24197 7.30095 0.00906 -0.026757 -0.020068 -In 1.4816 7.32117 10.2585 0.010413 0.017665 0.033766 -In 10.24197 1.48153 7.30095 -0.026757 0.00906 -0.020068 -In 10.22839 7.33562 1.42446 -0.025236 0.017013 0.011914 -In 7.32117 1.4816 10.2585 0.017665 0.010413 0.033766 -In 7.33562 10.22839 1.42446 0.017013 -0.025236 0.011914 -In 10.23237 10.23237 4.41963 -0.053546 -0.053546 0.030176 -In 10.24094 4.37592 10.25758 -0.015824 -0.021259 0.034587 -In 4.37592 10.24094 10.25758 -0.021259 -0.015824 0.034587 -In 7.33051 7.33051 4.42038 0.043283 0.043283 0.024676 -In 7.32359 4.37535 7.30242 0.010247 -0.01201 -0.036865 -In 4.37535 7.32359 7.30242 -0.01201 0.010247 -0.036865 -In 1.51142 1.51142 10.27383 0.039022 0.039022 -0.043022 -In 1.46309 10.24467 1.47081 -0.001265 -0.026472 0.045801 -In 10.24467 1.46309 1.47081 -0.026472 -0.001265 0.045801 -In 1.45721 7.31722 4.37881 0.024629 0.038819 -0.033503 -In 1.50559 4.35268 7.27994 0.024801 -0.024767 0.013985 -In 7.31722 1.45721 4.37881 0.038819 0.024629 -0.033503 -In 4.35268 1.50559 7.27994 -0.024767 0.024801 0.013985 -In 7.32289 4.3954 1.4749 0.016545 0.006554 0.047425 -In 4.3954 7.32289 1.4749 0.006554 0.016545 0.047425 -In 10.24448 4.39863 4.37684 -0.049696 -0.003136 -0.043745 -In 4.39863 10.24448 4.37684 -0.003136 -0.049696 -0.043745 -In 4.35429 4.35429 10.27943 0.007312 0.007312 0.067473 -In 1.45535 1.45535 4.37741 0.005034 0.005034 -0.020567 -In 1.4584 4.3968 1.47986 -0.010171 0.009661 -0.009863 -In 4.3968 1.4584 1.47986 0.009661 -0.010171 -0.009863 -In 4.39684 4.39684 4.37312 0.015473 0.015473 0.002994 -P 0.11825 0.11825 8.72778 -0.022062 -0.022062 -0.026479 -P 0.00641 8.8064 11.68592 0.014158 0.004669 0.036903 -P 8.8064 0.00641 11.68592 0.004669 0.014158 0.036903 -P 0.00457 8.75516 5.87169 0.018168 0.038326 -0.037365 -P 0.11621 5.74127 8.83622 -0.035835 0.020341 -0.032946 -P 8.75516 0.00457 5.87169 0.038326 0.018168 -0.037365 -P 8.75328 5.85218 11.68521 0.050165 -0.040402 0.060084 -P 5.74127 0.11621 8.83622 0.020341 -0.035835 -0.032946 -P 5.85218 8.75328 11.68521 -0.040402 0.050165 0.060084 -P 8.80511 5.85329 5.87177 0.000107 -0.037369 -0.039154 -P 5.85329 8.80511 5.87177 -0.037369 0.000107 -0.039154 -P 5.74138 5.74138 8.7236 0.046637 0.046637 0.028839 -P 2.92734 8.77948 8.78125 0.002621 0.025849 -0.011194 -P 8.77948 2.92734 8.78125 0.025849 0.002621 -0.011194 -P 8.7799 8.7799 2.9268 0.014634 0.014634 -0.011339 -P 2.92408 0.00638 0.01788 0.014655 -0.03892 0.029998 -P 0.00638 2.92408 0.01788 -0.03892 0.014655 0.029998 -P 11.68897 11.68897 2.94018 0.018545 0.018545 -0.02752 -P 2.93322 -0.00078 5.82821 0.0046 0.010479 0.013308 -P -0.00078 2.93322 5.82821 0.010479 0.0046 0.013308 -P 2.92894 5.85896 0.02729 0.039809 -0.034851 -0.022586 -P 11.6906 5.87545 2.90859 -0.027274 -0.007331 -0.009803 -P 5.85896 2.92894 0.02729 -0.034851 0.039809 -0.022586 -P 5.87545 11.6906 2.90859 -0.007331 -0.027274 -0.009803 -P 2.92653 5.8557 5.82913 -0.017101 0.009523 -0.009098 -P 5.8557 2.92653 5.82913 0.009523 -0.017101 -0.009098 -P 5.87409 5.87409 2.94224 -0.021029 -0.021029 -0.032561 -P 2.93998 2.93998 8.77933 -0.075673 -0.075673 -0.026811 -P 2.92641 8.78012 2.92759 0.004721 0.027565 0.00233 -P 8.78012 2.92641 2.92759 0.027565 0.004721 0.00233 -P 2.92719 2.92719 2.92701 -0.013703 -0.013703 0.013885 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34674015 stress="-1.05087 0.02155 0.01995 0.02155 -1.05087 0.01995 0.01995 0.01995 -4.86753" pbc="T T T" -In 8.78167 8.78167 8.78101 0.010502 0.010502 -0.002235 -In 10.40706 10.40706 10.20673 -0.05383 -0.05383 0.033061 -In 10.40482 7.15895 7.3513 -0.051906 0.051722 -0.035135 -In 7.15895 10.40482 7.3513 0.051722 -0.051906 -0.035135 -In 7.15943 7.15943 10.20806 0.047792 0.047792 0.030557 -In 1.48155 10.24005 7.29956 0.00911 2.4e-5 -0.013265 -In 1.4818 7.32313 10.26027 0.009163 -0.004501 0.016434 -In 10.24005 1.48155 7.29956 2.4e-5 0.00911 -0.013265 -In 10.22702 7.33715 1.42586 -0.006439 0.007534 0.007249 -In 7.32313 1.4818 10.26027 -0.004501 0.009163 0.016434 -In 7.33715 10.22702 1.42586 0.007534 -0.006439 0.007249 -In 10.22901 10.22901 4.42143 -0.016694 -0.016694 -0.000545 -In 10.24009 4.37416 10.25993 0.000472 -0.004675 0.012605 -In 4.37416 10.24009 10.25993 -0.004675 0.000472 0.012605 -In 7.33369 7.33369 4.42193 0.015002 0.015002 0.001043 -In 7.32497 4.37412 7.29957 -0.004156 -0.002096 -0.013381 -In 4.37412 7.32497 7.29957 -0.002096 -0.004156 -0.013381 -In 1.50998 1.50998 10.27338 0.01541 0.01541 -0.013291 -In 1.46198 10.24307 1.47531 3.1e-5 -0.007982 0.022893 -In 10.24307 1.46198 1.47531 -0.007982 3.1e-5 0.022893 -In 1.45757 7.32105 4.37504 0.010705 0.007101 -0.026186 -In 1.50524 4.35273 7.28042 0.006421 -0.004708 0.00331 -In 7.32105 1.45757 4.37504 0.007101 0.010705 -0.026186 -In 4.35273 1.50524 7.28042 -0.004708 0.006421 0.00331 -In 7.32447 4.39628 1.47945 0.000516 -0.002741 0.022627 -In 4.39628 7.32447 1.47945 -0.002741 0.000516 0.022627 -In 10.2413 4.39835 4.37311 -0.00957 -0.002012 -0.021252 -In 4.39835 10.2413 4.37311 -0.002012 -0.00957 -0.021252 -In 4.355 4.355 10.28164 0.006748 0.006748 0.016361 -In 1.4553 1.4553 4.37469 -0.000524 -0.000524 0.005183 -In 1.45673 4.39727 1.48061 0.001376 0.010708 -0.013531 -In 4.39727 1.45673 1.48061 0.010708 0.001376 -0.013531 -In 4.39795 4.39795 4.37225 0.00735 0.00735 0.007458 -P 0.115 0.115 8.72575 -0.038597 -0.038597 0.013576 -P 0.00802 8.80604 11.68988 0.01047 0.000825 0.03751 -P 8.80604 0.00802 11.68988 0.000825 0.01047 0.03751 -P 0.00616 8.75821 5.86713 0.016302 0.014657 -0.02351 -P 0.112 5.74506 8.83518 -0.035067 0.024019 -0.039452 -P 8.75821 0.00616 5.86713 0.014657 0.016302 -0.02351 -P 8.75673 5.84952 11.69059 0.020645 -0.023245 0.036578 -P 5.74506 0.112 8.83518 0.024019 -0.035067 -0.039452 -P 5.84952 8.75673 11.69059 -0.023245 0.020645 0.036578 -P 8.80423 5.8511 5.86713 0.004724 -0.028107 -0.025013 -P 5.8511 8.80423 5.86713 -0.028107 0.004724 -0.025013 -P 5.74644 5.74644 8.72407 0.022598 0.022598 0.032153 -P 2.92723 8.78091 8.78066 0.004025 0.010314 -0.006299 -P 8.78091 2.92723 8.78066 0.010314 0.004025 -0.006299 -P 8.78068 8.78068 2.92668 0.007097 0.007097 -0.009637 -P 2.9246 0.00288 0.02155 -0.01227 -0.010138 0.008911 -P 0.00288 2.9246 0.02155 -0.010138 -0.01227 0.008911 -P 11.68854 11.68854 2.93965 0.001626 0.001626 0.000426 -P 2.93314 -0.00248 5.82639 0.013114 0.016934 0.011679 -P -0.00248 2.93314 5.82639 0.016934 0.013114 0.011679 -P 2.93022 5.85956 0.02884 0.030012 -0.025473 -0.017558 -P 11.68851 5.87605 2.90779 -0.012932 0.000628 0.001923 -P 5.85956 2.93022 0.02884 -0.025473 0.030012 -0.017558 -P 5.87605 11.68851 2.90779 0.000628 -0.012932 0.001923 -P 2.9258 5.85842 5.82607 -0.024991 -0.011535 0.004693 -P 5.85842 2.9258 5.82607 -0.011535 -0.024991 0.004693 -P 5.87453 5.87453 2.94177 -0.00377 -0.00377 -0.00579 -P 2.93635 2.93635 8.77839 -0.031514 -0.031514 -0.003016 -P 2.9264 8.78178 2.92768 0.00372 0.010609 -0.00622 -P 8.78178 2.9264 2.92768 0.010609 0.00372 -0.00622 -P 2.92652 2.92652 2.92735 -0.000533 -0.000533 0.003473 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34684911 stress="-1.11145 -0.10883 0.08924 -0.10883 -1.11145 0.08924 0.08924 0.08924 -4.68647" pbc="T T T" -In 8.7827 8.7827 8.7811 0.005741 0.005741 -0.004852 -In 10.40234 10.40234 10.21723 -0.017273 -0.017273 -0.005999 -In 10.40077 7.1639 7.34078 -0.033329 0.028971 -0.01341 -In 7.1639 10.40077 7.34078 0.028971 -0.033329 -0.01341 -In 7.1632 7.1632 10.21546 0.045641 0.045641 0.050684 -In 1.48157 10.23784 7.29798 0.009271 0.0306 -0.005655 -In 1.48203 7.32538 10.2623 0.007837 -0.029579 -0.003213 -In 10.23784 1.48157 7.29798 0.0306 0.009271 -0.005655 -In 10.22545 7.33891 1.42746 0.015188 -0.003281 0.00163 -In 7.32538 1.48203 10.2623 -0.029579 0.007837 -0.003213 -In 7.33891 10.22545 1.42746 -0.003281 0.015188 0.00163 -In 10.22516 10.22516 4.4235 0.024875 0.024875 -0.035316 -In 10.2391 4.37215 10.26263 0.018752 0.014297 -0.012471 -In 4.37215 10.2391 10.26263 0.014297 0.018752 -0.012471 -In 7.33734 7.33734 4.42369 -0.017015 -0.017015 -0.025573 -In 7.32656 4.37271 7.2963 -0.020308 0.009253 0.013304 -In 4.37271 7.32656 7.2963 0.009253 -0.020308 0.013304 -In 1.50833 1.50833 10.27287 -0.011476 -0.011476 0.020766 -In 1.46071 10.24125 1.48047 0.001247 0.013111 -0.003272 -In 10.24125 1.46071 1.48047 0.013111 0.001247 -0.003272 -In 1.45799 7.32544 4.37073 -0.005526 -0.029274 -0.017857 -In 1.50484 4.35278 7.28097 -0.014681 0.017987 -0.00929 -In 7.32544 1.45799 4.37073 -0.029274 -0.005526 -0.017857 -In 4.35278 1.50484 7.28097 0.017987 -0.014681 -0.00929 -In 7.32627 4.39728 1.48465 -0.01757 -0.013228 -0.005518 -In 4.39728 7.32627 1.48465 -0.013228 -0.01757 -0.005518 -In 10.23765 4.39804 4.36883 0.036672 -0.000146 0.004511 -In 4.39804 10.23765 4.36883 -0.000146 0.036672 0.004511 -In 4.35582 4.35582 10.28417 0.006401 0.006401 -0.039897 -In 1.45523 1.45523 4.37157 -0.007014 -0.007014 0.034631 -In 1.45482 4.39781 1.48146 0.014561 0.011929 -0.01775 -In 4.39781 1.45482 1.48146 0.011929 0.014561 -0.01775 -In 4.39922 4.39922 4.37125 -0.001908 -0.001908 0.012607 -P 0.11128 0.11128 8.72343 -0.056785 -0.056785 0.057886 -P 0.00986 8.80564 11.69441 0.006543 -0.00341 0.03827 -P 8.80564 0.00986 11.69441 -0.00341 0.006543 0.03827 -P 0.00798 8.7617 5.86191 0.014678 -0.012748 -0.007669 -P 0.10716 5.7494 8.83399 -0.034096 0.028055 -0.046021 -P 8.7617 0.00798 5.86191 -0.012748 0.014678 -0.007669 -P 8.76069 5.84647 11.69677 -0.01317 -0.003971 0.009839 -P 5.7494 0.10716 8.83399 0.028055 -0.034096 -0.046021 -P 5.84647 8.76069 11.69677 -0.003971 -0.01317 0.009839 -P 8.80323 5.84859 5.86181 0.010121 -0.017633 -0.008766 -P 5.84859 8.80323 5.86181 -0.017633 0.010121 -0.008766 -P 5.75224 5.75224 8.72461 -0.004034 -0.004034 0.03479 -P 2.92709 8.78254 8.77999 0.005681 -0.007455 -0.000663 -P 8.78254 2.92709 8.77999 -0.007455 0.005681 -0.000663 -P 8.78158 8.78158 2.92654 -0.00163 -0.00163 -0.007766 -P 2.92521 -0.00113 0.02576 -0.04274 0.022579 -0.014957 -P -0.00113 2.92521 0.02576 0.022579 -0.04274 -0.014957 -P 11.68804 11.68804 2.93903 -0.017286 -0.017286 0.032252 -P 2.93304 -0.00443 5.8243 0.022706 0.024378 0.009932 -P -0.00443 2.93304 5.8243 0.024378 0.022706 0.009932 -P 2.9317 5.86025 0.03062 0.018676 -0.014852 -0.011909 -P 11.68612 5.87673 2.90687 0.003613 0.009677 0.015306 -P 5.86025 2.9317 0.03062 -0.014852 0.018676 -0.011909 -P 5.87673 11.68612 2.90687 0.009677 0.003613 0.015306 -P 2.92496 5.86154 5.82255 -0.033799 -0.035607 0.020385 -P 5.86154 2.92496 5.82255 -0.035607 -0.033799 0.020385 -P 5.87503 5.87503 2.94122 0.015618 0.015618 0.024716 -P 2.93218 2.93218 8.77731 0.018079 0.018079 0.023071 -P 2.92638 8.78368 2.92779 0.002555 -0.009118 -0.016486 -P 8.78368 2.92638 2.92779 -0.009118 0.002555 -0.016486 -P 2.92575 2.92575 2.92775 0.014647 0.014647 -0.008541 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34935432 stress="-1.13246 0.00152 -0.00441 0.00152 -1.13246 -0.00441 -0.00441 -0.00441 -4.53121" pbc="T T T" -In 8.78365 8.78365 8.78074 -0.001066 -0.001066 -0.001649 -In 10.39872 10.39872 10.22159 -0.022126 -0.022126 0.030688 -In 10.39612 7.1686 7.33481 -0.02108 0.018397 -0.021859 -In 7.1686 10.39612 7.33481 0.018397 -0.02108 -0.021859 -In 7.16874 7.16874 10.22309 0.01812 0.01812 0.029912 -In 1.48235 10.23937 7.29678 0.002573 0.023518 0.006384 -In 1.48278 7.32396 10.26297 -0.004027 -0.020814 -0.010996 -In 10.23937 1.48235 7.29678 0.023518 0.002573 0.006384 -In 10.22599 7.33944 1.42834 0.007176 -0.009612 0.00361 -In 7.32396 1.48278 10.26297 -0.020814 -0.004027 -0.010996 -In 7.33944 10.22599 1.42834 -0.009612 0.007176 0.00361 -In 10.22546 10.22546 4.42151 0.013188 0.013188 -0.013171 -In 10.24021 4.3724 10.26284 0.0178 0.011313 -0.015279 -In 4.3724 10.24021 10.26284 0.011313 0.0178 -0.015279 -In 7.33761 7.33761 4.42238 -0.008683 -0.008683 -0.010377 -In 7.32561 4.37283 7.29589 -0.024674 0.005643 0.015012 -In 4.37283 7.32561 7.29589 0.005643 -0.024674 0.015012 -In 1.50661 1.50661 10.27436 -0.0184 -0.0184 -0.011854 -In 1.46023 10.24149 1.48258 0.001125 0.0198 -0.001594 -In 10.24149 1.46023 1.48258 0.0198 0.001125 -0.001594 -In 1.45773 7.32503 4.36725 0.004805 -0.025751 0.001967 -In 1.50343 4.3543 7.28045 -0.01202 0.009948 0.019261 -In 7.32503 1.45773 4.36725 -0.025751 0.004805 0.001967 -In 4.3543 1.50343 7.28045 0.009948 -0.01202 0.019261 -In 7.32564 4.39665 1.4866 -0.022711 -0.005931 -0.011454 -In 4.39665 7.32564 1.4866 -0.005931 -0.022711 -0.011454 -In 10.23901 4.39788 4.36723 0.030386 -0.008985 0.005131 -In 4.39788 10.23901 4.36723 -0.008985 0.030386 0.005131 -In 4.35673 4.35673 10.28202 0.003402 0.003402 -0.033807 -In 1.45462 1.45462 4.373 0.003769 0.003769 0.019191 -In 1.45515 4.39905 1.48037 0.007958 0.00108 -0.012436 -In 4.39905 1.45515 1.48037 0.00108 0.007958 -0.012436 -In 4.39964 4.39964 4.37183 -0.004845 -0.004845 0.016732 -P 0.10484 0.10484 8.72717 -0.020347 -0.020347 0.036986 -P 0.01126 8.80517 11.69969 0.008538 -0.009449 0.002318 -P 8.80517 0.01126 11.69969 -0.009449 0.008538 0.002318 -P 0.01005 8.76225 5.85885 0.011348 -0.005274 -0.005917 -P 0.1021 5.75375 8.82961 -0.019919 0.024705 -0.024764 -P 8.76225 0.01005 5.85885 -0.005274 0.011348 -0.005917 -P 8.76143 5.84473 11.70044 -0.003499 -0.004302 0.004229 -P 5.75375 0.1021 8.82961 0.024705 -0.019919 -0.024764 -P 5.84473 8.76143 11.70044 -0.004302 -0.003499 0.004229 -P 8.8036 5.84597 5.85863 -0.006204 -0.006872 -0.002762 -P 5.84597 8.8036 5.85863 -0.006872 -0.006204 -0.002762 -P 5.75459 5.75459 8.72776 0.02247 0.02247 0.030538 -P 2.9275 8.78267 8.77962 0.001122 -0.007353 0.002803 -P 8.78267 2.9275 8.77962 -0.007353 0.001122 0.002803 -P 8.78185 8.78185 2.92583 -0.003868 -0.003868 -0.001805 -P 2.92193 -0.00111 0.02646 -0.010496 0.01809 -0.012147 -P -0.00111 2.92193 0.02646 0.01809 -0.010496 -0.012147 -P 11.68637 11.68637 2.94143 0.006078 0.006078 0.017377 -P 2.93489 -0.0033 5.82416 0.007691 0.017005 0.008168 -P -0.0033 2.93489 5.82416 0.017005 0.007691 0.008168 -P 2.93393 5.85933 0.03045 0.007916 -0.00948 -0.013677 -P 11.68532 5.87785 2.90772 0.012808 -0.00708 -0.00597 -P 5.85933 2.93393 0.03045 -0.00948 0.007916 -0.013677 -P 5.87785 11.68532 2.90772 -0.00708 0.012808 -0.00597 -P 2.92175 5.86001 5.82263 -0.00762 -0.014651 0.011093 -P 5.86001 2.92175 5.82263 -0.014651 -0.00762 0.011093 -P 5.87656 5.87656 2.94302 -0.002066 -0.002066 0.013705 -P 2.93177 2.93177 8.77873 0.008731 0.008731 0.004062 -P 2.92659 8.7838 2.92647 0.003639 -0.004966 -0.002388 -P 8.7838 2.92659 2.92647 -0.004966 0.003639 -0.002388 -P 2.92662 2.92662 2.92722 0.004027 0.004027 -0.003992 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3482961 stress="-1.15773 0.12811 -0.10853 0.12811 -1.15773 -0.10854 -0.10853 -0.10854 -4.34579" pbc="T T T" -In 8.78472 8.78472 8.78034 -0.008931 -0.008931 0.001963 -In 10.39463 10.39463 10.2265 -0.027976 -0.027976 0.072745 -In 10.39088 7.1739 7.32808 -0.007703 0.006953 -0.031873 -In 7.1739 10.39088 7.32808 0.006953 -0.007703 -0.031873 -In 7.17499 7.17499 10.2317 -0.011599 -0.011599 0.007271 -In 1.48323 10.24109 7.29542 -0.00516 0.015502 0.020052 -In 1.48364 7.32236 10.26373 -0.017342 -0.010917 -0.019805 -In 10.24109 1.48323 7.29542 0.015502 -0.00516 0.020052 -In 10.2266 7.34005 1.42932 -0.00196 -0.01689 0.005871 -In 7.32236 1.48364 10.26373 -0.010917 -0.017342 -0.019805 -In 7.34005 10.2266 1.42932 -0.01689 -0.00196 0.005871 -In 10.22579 10.22579 4.41928 -0.000342 -0.000342 0.012133 -In 10.24146 4.37269 10.26307 0.016637 0.00807 -0.018466 -In 4.37269 10.24146 10.26307 0.00807 0.016637 -0.018466 -In 7.33791 7.33791 4.4209 0.000854 0.000854 0.006854 -In 7.32453 4.37297 7.29544 -0.029433 0.001586 0.016871 -In 4.37297 7.32453 7.29544 0.001586 -0.029433 0.016871 -In 1.50467 1.50467 10.27604 -0.02615 -0.02615 -0.048099 -In 1.45969 10.24177 1.48497 0.001031 0.027466 0.000407 -In 10.24177 1.45969 1.48497 0.027466 0.001031 0.000407 -In 1.45743 7.32457 4.36332 0.016604 -0.021567 0.024336 -In 1.50184 4.35602 7.27987 -0.009341 0.000991 0.051273 -In 7.32457 1.45743 4.36332 -0.021567 0.016604 0.024336 -In 4.35602 1.50184 7.27987 0.000991 -0.009341 0.051273 -In 7.32492 4.39593 1.4888 -0.028527 0.002374 -0.0181 -In 4.39593 7.32492 1.4888 0.002374 -0.028527 -0.0181 -In 10.24056 4.3977 4.36543 0.023302 -0.019016 0.005864 -In 4.3977 10.24056 4.36543 -0.019016 0.023302 0.005864 -In 4.35775 4.35775 10.27959 -2.5e-5 -2.5e-5 -0.026798 -In 1.45393 1.45393 4.37463 0.015761 0.015761 0.001904 -In 1.45553 4.40045 1.47915 0.000516 -0.011147 -0.006399 -In 4.40045 1.45553 1.47915 -0.011147 0.000516 -0.006399 -In 4.40012 4.40012 4.3725 -0.008162 -0.008162 0.021426 -P 0.09757 0.09757 8.7314 0.020643 0.020643 0.012119 -P 0.01284 8.80463 11.70565 0.010725 -0.01609 -0.038312 -P 8.80463 0.01284 11.70565 -0.01609 0.010725 -0.038312 -P 0.01237 8.76288 5.85541 0.007661 0.002934 -0.003847 -P 0.09638 5.75864 8.82466 -0.003958 0.020819 -0.00021 -P 8.76288 0.01237 5.85541 0.002934 0.007661 -0.003847 -P 8.76225 5.84277 11.70458 0.007214 -0.004725 -0.002188 -P 5.75864 0.09638 8.82466 0.020819 -0.003958 -0.00021 -P 5.84277 8.76225 11.70458 -0.004725 0.007214 -0.002188 -P 8.80403 5.843 5.85504 -0.024478 0.005247 0.004191 -P 5.843 8.80403 5.85504 0.005247 -0.024478 0.004191 -P 5.75723 5.75723 8.7313 0.051714 0.051714 0.024666 -P 2.92797 8.78282 8.77921 -0.003962 -0.007247 0.00671 -P 8.78282 2.92797 8.77921 -0.007247 -0.003962 0.00671 -P 8.78217 8.78217 2.92503 -0.006422 -0.006422 0.004956 -P 2.91823 -0.00108 0.02725 0.025948 0.012991 -0.008946 -P -0.00108 2.91823 0.02725 0.012991 0.025948 -0.008946 -P 11.68449 11.68449 2.94413 0.03288 0.03288 0.000233 -P 2.93697 -0.00202 5.824 -0.009332 0.008684 0.006152 -P -0.00202 2.93697 5.824 0.008684 -0.009332 0.006152 -P 2.93646 5.8583 0.03026 -0.004205 -0.003446 -0.015665 -P 11.68441 5.87911 2.90868 0.023052 -0.026052 -0.030041 -P 5.8583 2.93646 0.03026 -0.003446 -0.004205 -0.015665 -P 5.87911 11.68441 2.90868 -0.026052 0.023052 -0.030041 -P 2.91814 5.85829 5.82271 0.022084 0.009064 0.000371 -P 5.85829 2.91814 5.82271 0.009064 0.022084 0.000371 -P 5.87829 5.87829 2.94506 -0.022256 -0.022256 0.001083 -P 2.93129 2.93129 8.78033 -0.00172 -0.00172 -0.017135 -P 2.92682 8.78393 2.92498 0.00484 -0.000265 0.013576 -P 8.78393 2.92682 2.92498 -0.000265 0.00484 0.013576 -P 2.9276 2.9276 2.92662 -0.007802 -0.007802 0.00104 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.2953059 stress="-1.83197 0.37892 0.37892 0.37892 -1.83197 0.37892 0.37892 0.37892 -1.83197" pbc="T T T" -In 8.78064 8.78064 8.78064 0.004022 0.004022 0.004022 -In 10.31388 10.31388 10.31388 0.227557 0.227557 0.227557 -In 10.31388 7.2474 7.2474 0.226319 -0.234947 -0.234947 -In 7.2474 10.31388 7.2474 -0.234947 0.226319 -0.234947 -In 7.2474 7.2474 10.31388 -0.234947 -0.234947 0.226319 -In 1.46651 10.24366 7.31762 -0.017564 -0.002357 -0.002511 -In 1.46651 7.31762 10.24366 -0.017564 -0.002511 -0.002357 -In 10.24366 1.46651 7.31762 -0.002357 -0.017564 -0.002511 -In 10.24366 7.31762 1.46651 -0.002357 -0.002511 -0.017564 -In 7.31762 1.46651 10.24366 -0.002511 -0.017564 -0.002357 -In 7.31762 10.24366 1.46651 -0.002511 -0.002357 -0.017564 -In 10.24366 10.24366 4.38725 -0.000164 -0.000164 0.045292 -In 10.24366 4.38725 10.24366 -0.000164 0.045292 -0.000164 -In 4.38725 10.24366 10.24366 0.045292 -0.000164 -0.000164 -In 7.31762 7.31762 4.38725 -0.005524 -0.005524 0.04558 -In 7.31762 4.38725 7.31762 -0.005524 0.04558 -0.005524 -In 4.38725 7.31762 7.31762 0.04558 -0.005524 -0.005524 -In 1.49027 1.49027 10.24791 -0.030596 -0.030596 0.014976 -In 1.49027 10.24791 1.49027 -0.030596 0.014976 -0.030596 -In 10.24791 1.49027 1.49027 0.014976 -0.030596 -0.030596 -In 1.49027 7.31336 4.36349 -0.098437 -0.101903 0.140788 -In 1.49027 4.36349 7.31336 -0.098437 0.140788 -0.101903 -In 7.31336 1.49027 4.36349 -0.101903 -0.098437 0.140788 -In 4.36349 1.49027 7.31336 0.140788 -0.098437 -0.101903 -In 7.31336 4.36349 1.49027 -0.101903 0.140788 -0.098437 -In 4.36349 7.31336 1.49027 0.140788 -0.101903 -0.098437 -In 10.24791 4.36349 4.36349 0.122963 0.167599 0.167599 -In 4.36349 10.24791 4.36349 0.167599 0.122963 0.167599 -In 4.36349 4.36349 10.24791 0.167599 0.167599 0.122963 -In 1.46317 1.46317 4.39059 0.003866 0.003866 0.025957 -In 1.46317 4.39059 1.46317 0.003866 0.025957 0.003866 -In 4.39059 1.46317 1.46317 0.025957 0.003866 0.003866 -In 4.39059 4.39059 4.39059 -0.000231 -0.000231 -0.000231 -P 0.0356 0.0356 8.78146 -0.009283 -0.009283 0.009019 -P 0.0356 8.78146 0.0356 -0.009283 0.009019 -0.009283 -P 8.78146 0.0356 0.0356 0.009019 -0.009283 -0.009283 -P 0.0356 8.77982 5.81816 -0.017818 -0.005852 0.022294 -P 0.0356 5.81816 8.77982 -0.017818 0.022294 -0.005852 -P 8.77982 0.0356 5.81816 -0.005852 -0.017818 0.022294 -P 8.77982 5.81816 0.0356 -0.005852 0.022294 -0.017818 -P 5.81816 0.0356 8.77982 0.022294 -0.017818 -0.005852 -P 5.81816 8.77982 0.0356 0.022294 -0.005852 -0.017818 -P 8.78146 5.81816 5.81816 0.013375 0.030995 0.030995 -P 5.81816 8.78146 5.81816 0.030995 0.013375 0.030995 -P 5.81816 5.81816 8.78146 0.030995 0.030995 0.013375 -P 2.93003 8.78064 8.78064 -0.032992 0.001689 0.001689 -P 8.78064 2.93003 8.78064 0.001689 -0.032992 0.001689 -P 8.78064 8.78064 2.93003 0.001689 0.001689 -0.032992 -P 2.93056 0.00203 0.00203 -0.031392 0.007197 0.007197 -P 0.00203 2.93056 0.00203 0.007197 -0.031392 0.007197 -P 0.00203 0.00203 2.93056 0.007197 0.007197 -0.031392 -P 2.92976 0.00162 5.85214 -0.030327 0.016769 -0.004272 -P 0.00162 2.92976 5.85214 0.016769 -0.030327 -0.004272 -P 2.92976 5.85214 0.00162 -0.030327 -0.004272 0.016769 -P 0.00162 5.85214 2.92976 0.016769 -0.004272 -0.030327 -P 5.85214 2.92976 0.00162 -0.004272 -0.030327 0.016769 -P 5.85214 0.00162 2.92976 -0.004272 0.016769 -0.030327 -P 2.93056 5.85173 5.85173 -0.044627 -0.004979 -0.004979 -P 5.85173 2.93056 5.85173 -0.004979 -0.044627 -0.004979 -P 5.85173 5.85173 2.93056 -0.004979 -0.004979 -0.044627 -P 2.94337 2.94337 8.77415 -0.173717 -0.173717 0.068088 -P 2.94337 8.77415 2.94337 -0.173717 0.068088 -0.173717 -P 8.77415 2.94337 2.94337 0.068088 -0.173717 -0.173717 -P 2.92634 2.92634 2.92634 0.004206 0.004206 0.004206 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.33911677 stress="-1.89212 0.08535 0.08535 0.08535 -1.89212 0.08535 0.08535 0.08535 -1.89212" pbc="T T T" -In 8.78083 8.78083 8.78083 0.001088 0.001088 0.001088 -In 10.32486 10.32486 10.32486 0.121271 0.121271 0.121271 -In 10.3248 7.23606 7.23606 0.119897 -0.111322 -0.111322 -In 7.23606 10.3248 7.23606 -0.111322 0.119897 -0.111322 -In 7.23606 7.23606 10.3248 -0.111322 -0.111322 0.119897 -In 1.46566 10.24354 7.3175 -0.009902 -0.001072 0.006597 -In 1.46566 7.3175 10.24354 -0.009902 0.006597 -0.001072 -In 10.24354 1.46566 7.3175 -0.001072 -0.009902 0.006597 -In 10.24354 7.3175 1.46566 -0.001072 0.006597 -0.009902 -In 7.3175 1.46566 10.24354 0.006597 -0.009902 -0.001072 -In 7.3175 10.24354 1.46566 0.006597 -0.001072 -0.009902 -In 10.24365 10.24365 4.38944 4.5e-5 4.5e-5 0.009211 -In 10.24365 4.38944 10.24365 4.5e-5 0.009211 4.5e-5 -In 4.38944 10.24365 10.24365 0.009211 4.5e-5 4.5e-5 -In 7.31735 7.31735 4.38945 0.005973 0.005973 0.007976 -In 7.31735 4.38945 7.31735 0.005973 0.007976 0.005973 -In 4.38945 7.31735 7.31735 0.007976 0.005973 0.005973 -In 1.4888 1.4888 10.24864 -0.034513 -0.034513 0.024854 -In 1.4888 10.24864 1.4888 -0.034513 0.024854 -0.034513 -In 10.24864 1.4888 1.4888 0.024854 -0.034513 -0.034513 -In 1.48552 7.30845 4.37028 -0.040614 -0.020358 0.042537 -In 1.48552 4.37028 7.30845 -0.040614 0.042537 -0.020358 -In 7.30845 1.48552 4.37028 -0.020358 -0.040614 0.042537 -In 4.37028 1.48552 7.30845 0.042537 -0.040614 -0.020358 -In 7.30845 4.37028 1.48552 -0.020358 0.042537 -0.040614 -In 4.37028 7.30845 1.48552 0.042537 -0.020358 -0.040614 -In 10.25385 4.37157 4.37157 0.026644 0.043701 0.043701 -In 4.37157 10.25385 4.37157 0.043701 0.026644 0.043701 -In 4.37157 4.37157 10.25385 0.043701 0.043701 0.026644 -In 1.46336 1.46336 4.39184 0.003133 0.003133 -0.005606 -In 1.46336 4.39184 1.46336 0.003133 -0.005606 0.003133 -In 4.39184 1.46336 1.46336 -0.005606 0.003133 0.003133 -In 4.39057 4.39057 4.39057 -0.00825 -0.00825 -0.00825 -P 0.03515 0.03515 8.78189 0.002252 0.002252 -0.009604 -P 0.03515 8.78189 0.03515 0.002252 -0.009604 0.002252 -P 8.78189 0.03515 0.03515 -0.009604 0.002252 0.002252 -P 0.03474 8.77954 5.81924 -0.005034 0.010222 0.00985 -P 0.03474 5.81924 8.77954 -0.005034 0.00985 0.010222 -P 8.77954 0.03474 5.81924 0.010222 -0.005034 0.00985 -P 8.77954 5.81924 0.03474 0.010222 0.00985 -0.005034 -P 5.81924 0.03474 8.77954 0.00985 -0.005034 0.010222 -P 5.81924 8.77954 0.03474 0.00985 0.010222 -0.005034 -P 8.7821 5.81966 5.81966 -0.019005 0.012124 0.012124 -P 5.81966 8.7821 5.81966 0.012124 -0.019005 0.012124 -P 5.81966 5.81966 8.7821 0.012124 0.012124 -0.019005 -P 2.92844 8.78072 8.78072 -0.008332 -0.00242 -0.00242 -P 8.78072 2.92844 8.78072 -0.00242 -0.008332 -0.00242 -P 8.78072 8.78072 2.92844 -0.00242 -0.00242 -0.008332 -P 2.92905 0.00238 0.00238 -0.007737 0.000419 0.000419 -P 0.00238 2.92905 0.00238 0.000419 -0.007737 0.000419 -P 0.00238 0.00238 2.92905 0.000419 0.000419 -0.007737 -P 2.9283 0.00242 5.85194 -0.023489 0.005724 0.007284 -P 0.00242 2.9283 5.85194 0.005724 -0.023489 0.007284 -P 2.9283 5.85194 0.00242 -0.023489 0.007284 0.005724 -P 0.00242 5.85194 2.9283 0.005724 0.007284 -0.023489 -P 5.85194 2.9283 0.00242 0.007284 -0.023489 0.005724 -P 5.85194 0.00242 2.9283 0.007284 0.005724 -0.023489 -P 2.92841 5.85149 5.85149 0.0081 0.002418 0.002418 -P 5.85149 2.92841 5.85149 0.002418 0.0081 0.002418 -P 5.85149 5.85149 2.92841 0.002418 0.002418 0.0081 -P 2.93499 2.93499 8.77743 -0.046105 -0.046105 0.021135 -P 2.93499 8.77743 2.93499 -0.046105 0.021135 -0.046105 -P 8.77743 2.93499 2.93499 0.021135 -0.046105 -0.046105 -P 2.92654 2.92654 2.92654 0.003456 0.003456 0.003456 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34648797 stress="-1.89363 -0.08995 -0.08995 -0.08995 -1.89363 -0.08995 -0.08995 -0.08995 -1.89363" pbc="T T T" -In 8.78095 8.78095 8.78095 -0.000724 -0.000724 -0.000724 -In 10.33173 10.33173 10.33173 0.056616 0.056616 0.056616 -In 10.33164 7.22896 7.22896 0.055477 -0.035628 -0.035628 -In 7.22896 10.33164 7.22896 -0.035628 0.055477 -0.035628 -In 7.22896 7.22896 10.33164 -0.035628 -0.035628 0.055477 -In 1.46513 10.24347 7.31742 -0.005186 -0.000291 0.01235 -In 1.46513 7.31742 10.24347 -0.005186 0.01235 -0.000291 -In 10.24347 1.46513 7.31742 -0.000291 -0.005186 0.01235 -In 10.24347 7.31742 1.46513 -0.000291 0.01235 -0.005186 -In 7.31742 1.46513 10.24347 0.01235 -0.005186 -0.000291 -In 7.31742 10.24347 1.46513 0.01235 -0.000291 -0.005186 -In 10.24364 10.24364 4.39081 0.000162 0.000162 -0.013243 -In 10.24364 4.39081 10.24364 0.000162 -0.013243 0.000162 -In 4.39081 10.24364 10.24364 -0.013243 0.000162 0.000162 -In 7.31718 7.31718 4.39083 0.013239 0.013239 -0.015471 -In 7.31718 4.39083 7.31718 0.013239 -0.015471 0.013239 -In 4.39083 7.31718 7.31718 -0.015471 0.013239 0.013239 -In 1.48787 1.48787 10.24909 -0.037482 -0.037482 0.03156 -In 1.48787 10.24909 1.48787 -0.037482 0.03156 -0.037482 -In 10.24909 1.48787 1.48787 0.03156 -0.037482 -0.037482 -In 1.48255 7.30537 4.37453 -0.005686 0.030475 -0.018945 -In 1.48255 4.37453 7.30537 -0.005686 -0.018945 0.030475 -In 7.30537 1.48255 4.37453 0.030475 -0.005686 -0.018945 -In 4.37453 1.48255 7.30537 -0.018945 -0.005686 0.030475 -In 7.30537 4.37453 1.48255 0.030475 -0.018945 -0.005686 -In 4.37453 7.30537 1.48255 -0.018945 0.030475 -0.005686 -In 10.25756 4.37664 4.37664 -0.030028 -0.031516 -0.031516 -In 4.37664 10.25756 4.37664 -0.031516 -0.030028 -0.031516 -In 4.37664 4.37664 10.25756 -0.031516 -0.031516 -0.030028 -In 1.46348 1.46348 4.39262 0.002656 0.002656 -0.025435 -In 1.46348 4.39262 1.46348 0.002656 -0.025435 0.002656 -In 4.39262 1.46348 1.46348 -0.025435 0.002656 0.002656 -In 4.39057 4.39057 4.39057 -0.013267 -0.013267 -0.013267 -P 0.03487 0.03487 8.78216 0.00948 0.00948 -0.021503 -P 0.03487 8.78216 0.03487 0.00948 -0.021503 0.00948 -P 8.78216 0.03487 0.03487 -0.021503 0.00948 0.00948 -P 0.0342 8.77936 5.81991 0.003106 0.020443 0.001958 -P 0.0342 5.81991 8.77936 0.003106 0.001958 0.020443 -P 8.77936 0.0342 5.81991 0.020443 0.003106 0.001958 -P 8.77936 5.81991 0.0342 0.020443 0.001958 0.003106 -P 5.81991 0.0342 8.77936 0.001958 0.003106 0.020443 -P 5.81991 8.77936 0.0342 0.001958 0.020443 0.003106 -P 8.7825 5.82059 5.82059 -0.039826 0.000263 0.000263 -P 5.82059 8.7825 5.82059 0.000263 -0.039826 0.000263 -P 5.82059 5.82059 8.7825 0.000263 0.000263 -0.039826 -P 2.92744 8.78077 8.78077 0.007099 -0.004974 -0.004974 -P 8.78077 2.92744 8.78077 -0.004974 0.007099 -0.004974 -P 8.78077 8.78077 2.92744 -0.004974 -0.004974 0.007099 -P 2.9281 0.0026 0.0026 0.007096 -0.003742 -0.003742 -P 0.0026 2.9281 0.0026 -0.003742 0.007096 -0.003742 -P 0.0026 0.0026 2.9281 -0.003742 -0.003742 0.007096 -P 2.92738 0.00293 5.85181 -0.018986 -0.001199 0.014521 -P 0.00293 2.92738 5.85181 -0.001199 -0.018986 0.014521 -P 2.92738 5.85181 0.00293 -0.018986 0.014521 -0.001199 -P 0.00293 5.85181 2.92738 -0.001199 0.014521 -0.018986 -P 5.85181 2.92738 0.00293 0.014521 -0.018986 -0.001199 -P 5.85181 0.00293 2.92738 0.014521 -0.001199 -0.018986 -P 2.92706 5.85134 5.85134 0.041532 0.006957 0.006957 -P 5.85134 2.92706 5.85134 0.006957 0.041532 0.006957 -P 5.85134 5.85134 2.92706 0.006957 0.006957 0.041532 -P 2.92974 2.92974 8.77949 0.032163 0.032163 -0.011172 -P 2.92974 8.77949 2.92974 0.032163 -0.011172 0.032163 -P 8.77949 2.92974 2.92974 -0.011172 0.032163 0.032163 -P 2.92667 2.92667 2.92667 0.003012 0.003012 0.003012 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.3494364 stress="-1.8979 -0.0181 -0.0181 -0.0181 -1.8979 -0.0181 -0.0181 -0.0181 -1.8979" pbc="T T T" -In 8.78093 8.78093 8.78093 0.002602 0.002602 0.002602 -In 10.33549 10.33549 10.33549 0.025918 0.025918 0.025918 -In 10.33533 7.22632 7.22632 0.020863 -0.016987 -0.016987 -In 7.22632 10.33533 7.22632 -0.016987 0.020863 -0.016987 -In 7.22632 7.22632 10.33533 -0.016987 -0.016987 0.020863 -In 1.46479 10.24345 7.31808 0.000816 -0.003278 0.007991 -In 1.46479 7.31808 10.24345 0.000816 0.007991 -0.003278 -In 10.24345 1.46479 7.31808 -0.003278 0.000816 0.007991 -In 10.24345 7.31808 1.46479 -0.003278 0.007991 0.000816 -In 7.31808 1.46479 10.24345 0.007991 0.000816 -0.003278 -In 7.31808 10.24345 1.46479 0.007991 -0.003278 0.000816 -In 10.24365 10.24365 4.39023 -0.002872 -0.002872 -0.007944 -In 10.24365 4.39023 10.24365 -0.002872 -0.007944 -0.002872 -In 4.39023 10.24365 10.24365 -0.007944 -0.002872 -0.002872 -In 7.31789 7.31789 4.39013 0.006626 0.006626 -0.007005 -In 7.31789 4.39013 7.31789 0.006626 -0.007005 0.006626 -In 4.39013 7.31789 7.31789 -0.007005 0.006626 0.006626 -In 1.48574 1.48574 10.25085 -0.010269 -0.010269 0.00678 -In 1.48574 10.25085 1.48574 -0.010269 0.00678 -0.010269 -In 10.25085 1.48574 1.48574 0.00678 -0.010269 -0.010269 -In 1.48194 7.30671 4.37393 0.004701 0.015426 -0.007579 -In 1.48194 4.37393 7.30671 0.004701 -0.007579 0.015426 -In 7.30671 1.48194 4.37393 0.015426 0.004701 -0.007579 -In 4.37393 1.48194 7.30671 -0.007579 0.004701 0.015426 -In 7.30671 4.37393 1.48194 0.015426 -0.007579 0.004701 -In 4.37393 7.30671 1.48194 -0.007579 0.015426 0.004701 -In 10.2563 4.37543 4.37543 -0.016992 -0.012785 -0.012785 -In 4.37543 10.2563 4.37543 -0.012785 -0.016992 -0.012785 -In 4.37543 4.37543 10.2563 -0.012785 -0.012785 -0.016992 -In 1.46363 1.46363 4.39132 0.001757 0.001757 -0.010402 -In 1.46363 4.39132 1.46363 0.001757 -0.010402 0.001757 -In 4.39132 1.46363 1.46363 -0.010402 0.001757 0.001757 -In 4.38985 4.38985 4.38985 -0.003171 -0.003171 -0.003171 -P 0.03536 0.03536 8.78102 0.006429 0.006429 -0.011346 -P 0.03536 8.78102 0.03536 0.006429 -0.011346 0.006429 -P 8.78102 0.03536 0.03536 -0.011346 0.006429 0.006429 -P 0.03431 8.78045 5.82008 0.005731 0.01763 -0.004337 -P 0.03431 5.82008 8.78045 0.005731 -0.004337 0.01763 -P 8.78045 0.03431 5.82008 0.01763 0.005731 -0.004337 -P 8.78045 5.82008 0.03431 0.01763 -0.004337 0.005731 -P 5.82008 0.03431 8.78045 -0.004337 0.005731 0.01763 -P 5.82008 8.78045 0.03431 -0.004337 0.01763 0.005731 -P 8.78038 5.8207 5.8207 -0.013965 -0.004338 -0.004338 -P 5.8207 8.78038 5.8207 -0.004338 -0.013965 -0.004338 -P 5.8207 5.8207 8.78038 -0.004338 -0.004338 -0.013965 -P 2.92773 8.78051 8.78051 -0.000746 0.001951 0.001951 -P 8.78051 2.92773 8.78051 0.001951 -0.000746 0.001951 -P 8.78051 8.78051 2.92773 0.001951 0.001951 -0.000746 -P 2.92839 0.00241 0.00241 0.003385 -0.002853 -0.002853 -P 0.00241 2.92839 0.00241 -0.002853 0.003385 -0.002853 -P 0.00241 0.00241 2.92839 -0.002853 -0.002853 0.003385 -P 2.92626 0.00292 5.85258 -0.008483 -0.003105 0.003888 -P 0.00292 2.92626 5.85258 -0.003105 -0.008483 0.003888 -P 2.92626 5.85258 0.00292 -0.008483 0.003888 -0.003105 -P 0.00292 5.85258 2.92626 -0.003105 0.003888 -0.008483 -P 5.85258 2.92626 0.00292 0.003888 -0.008483 -0.003105 -P 5.85258 0.00292 2.92626 0.003888 -0.003105 -0.008483 -P 2.92918 5.8517 5.8517 0.008197 0.003479 0.003479 -P 5.8517 2.92918 5.8517 0.003479 0.008197 0.003479 -P 5.8517 5.8517 2.92918 0.003479 0.003479 0.008197 -P 2.93096 2.93096 8.77909 -7.4e-5 -7.4e-5 0.006079 -P 2.93096 8.77909 2.93096 -7.4e-5 0.006079 -7.4e-5 -P 8.77909 2.93096 2.93096 0.006079 -7.4e-5 -7.4e-5 -P 2.92685 2.92685 2.92685 -0.001184 -0.001184 -0.001184 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.34978822 stress="-1.90083 0.02813 0.02813 0.02813 -1.90083 0.02813 0.02813 0.02813 -1.90083" pbc="T T T" -In 8.78091 8.78091 8.78091 0.004621 0.004621 0.004621 -In 10.33788 10.33788 10.33788 0.006537 0.006537 0.006537 -In 10.33768 7.22464 7.22464 -0.001195 -0.00525 -0.00525 -In 7.22464 10.33768 7.22464 -0.00525 -0.001195 -0.00525 -In 7.22464 7.22464 10.33768 -0.00525 -0.00525 -0.001195 -In 1.46458 10.24343 7.31851 0.004685 -0.005216 0.005079 -In 1.46458 7.31851 10.24343 0.004685 0.005079 -0.005216 -In 10.24343 1.46458 7.31851 -0.005216 0.004685 0.005079 -In 10.24343 7.31851 1.46458 -0.005216 0.005079 0.004685 -In 7.31851 1.46458 10.24343 0.005079 0.004685 -0.005216 -In 7.31851 10.24343 1.46458 0.005079 -0.005216 0.004685 -In 10.24366 10.24366 4.38985 -0.004809 -0.004809 -0.004487 -In 10.24366 4.38985 10.24366 -0.004809 -0.004487 -0.004809 -In 4.38985 10.24366 10.24366 -0.004487 -0.004809 -0.004809 -In 7.31833 7.31833 4.38968 0.002322 0.002322 -0.001517 -In 7.31833 4.38968 7.31833 0.002322 -0.001517 0.002322 -In 4.38968 7.31833 7.31833 -0.001517 0.002322 0.002322 -In 1.48439 1.48439 10.25197 0.007085 0.007085 -0.009005 -In 1.48439 10.25197 1.48439 0.007085 -0.009005 0.007085 -In 10.25197 1.48439 1.48439 -0.009005 0.007085 0.007085 -In 1.48156 7.30757 4.37354 0.011381 0.005657 -0.00031 -In 1.48156 4.37354 7.30757 0.011381 -0.00031 0.005657 -In 7.30757 1.48156 4.37354 0.005657 0.011381 -0.00031 -In 4.37354 1.48156 7.30757 -0.00031 0.011381 0.005657 -In 7.30757 4.37354 1.48156 0.005657 -0.00031 0.011381 -In 4.37354 7.30757 1.48156 -0.00031 0.005657 0.011381 -In 10.2555 4.37466 4.37466 -0.008408 -0.000563 -0.000563 -In 4.37466 10.2555 4.37466 -0.000563 -0.008408 -0.000563 -In 4.37466 4.37466 10.2555 -0.000563 -0.000563 -0.008408 -In 1.46373 1.46373 4.39049 0.001147 0.001147 -0.000632 -In 1.46373 4.39049 1.46373 0.001147 -0.000632 0.001147 -In 4.39049 1.46373 1.46373 -0.000632 0.001147 0.001147 -In 4.38939 4.38939 4.38939 0.003346 0.003346 0.003346 -P 0.03566 0.03566 8.7803 0.004446 0.004446 -0.004909 -P 0.03566 8.7803 0.03566 0.004446 -0.004909 0.004446 -P 8.7803 0.03566 0.03566 -0.004909 0.004446 0.004446 -P 0.03439 8.78115 5.82019 0.007381 0.015853 -0.008367 -P 0.03439 5.82019 8.78115 0.007381 -0.008367 0.015853 -P 8.78115 0.03439 5.82019 0.015853 0.007381 -0.008367 -P 8.78115 5.82019 0.03439 0.015853 -0.008367 0.007381 -P 5.82019 0.03439 8.78115 -0.008367 0.007381 0.015853 -P 5.82019 8.78115 0.03439 -0.008367 0.015853 0.007381 -P 8.77903 5.82077 5.82077 0.002473 -0.007236 -0.007236 -P 5.82077 8.77903 5.82077 -0.007236 0.002473 -0.007236 -P 5.82077 5.82077 8.77903 -0.007236 -0.007236 0.002473 -P 2.92791 8.78034 8.78034 -0.005784 0.006367 0.006367 -P 8.78034 2.92791 8.78034 0.006367 -0.005784 0.006367 -P 8.78034 8.78034 2.92791 0.006367 0.006367 -0.005784 -P 2.92857 0.0023 0.0023 0.001034 -0.002291 -0.002291 -P 0.0023 2.92857 0.0023 -0.002291 0.001034 -0.002291 -P 0.0023 0.0023 2.92857 -0.002291 -0.002291 0.001034 -P 2.92555 0.00291 5.85308 -0.001833 -0.004309 -0.002906 -P 0.00291 2.92555 5.85308 -0.004309 -0.001833 -0.002906 -P 2.92555 5.85308 0.00291 -0.001833 -0.002906 -0.004309 -P 0.00291 5.85308 2.92555 -0.004309 -0.002906 -0.001833 -P 5.85308 2.92555 0.00291 -0.002906 -0.001833 -0.004309 -P 5.85308 0.00291 2.92555 -0.002906 -0.004309 -0.001833 -P 2.93053 5.85193 5.85193 -0.012979 0.001229 0.001229 -P 5.85193 2.93053 5.85193 0.001229 -0.012979 0.001229 -P 5.85193 5.85193 2.93053 0.001229 0.001229 -0.012979 -P 2.93174 2.93174 8.77883 -0.020521 -0.020521 0.016744 -P 2.93174 8.77883 2.93174 -0.020521 0.016744 -0.020521 -P 8.77883 2.93174 2.93174 0.016744 -0.020521 -0.020521 -P 2.92696 2.92696 2.92696 -0.003881 -0.003881 -0.003881 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35012988 stress="-1.90323 0.01407 0.01407 0.01407 -1.90323 0.01407 0.01407 0.01407 -1.90323" pbc="T T T" -In 8.78119 8.78119 8.78119 0.00461 0.00461 0.00461 -In 10.3389 10.3389 10.3389 0.002103 0.002103 0.002103 -In 10.33821 7.22389 7.22389 0.000481 -2.7e-5 -2.7e-5 -In 7.22389 10.33821 7.22389 -2.7e-5 0.000481 -2.7e-5 -In 7.22389 7.22389 10.33821 -2.7e-5 -2.7e-5 0.000481 -In 1.46481 10.24311 7.31893 0.002984 0.000661 0.001449 -In 1.46481 7.31893 10.24311 0.002984 0.001449 0.000661 -In 10.24311 1.46481 7.31893 0.000661 0.002984 0.001449 -In 10.24311 7.31893 1.46481 0.000661 0.001449 0.002984 -In 7.31893 1.46481 10.24311 0.001449 0.002984 0.000661 -In 7.31893 10.24311 1.46481 0.001449 0.000661 0.002984 -In 10.24336 10.24336 4.38948 -0.000213 -0.000213 -0.003348 -In 10.24336 4.38948 10.24336 -0.000213 -0.003348 -0.000213 -In 4.38948 10.24336 10.24336 -0.003348 -0.000213 -0.000213 -In 7.31859 7.31859 4.38947 0.000823 0.000823 -0.002199 -In 7.31859 4.38947 7.31859 0.000823 -0.002199 0.000823 -In 4.38947 7.31859 7.31859 -0.002199 0.000823 0.000823 -In 1.48447 1.48447 10.2517 -0.000151 -0.000151 0.001449 -In 1.48447 10.2517 1.48447 -0.000151 0.001449 -0.000151 -In 10.2517 1.48447 1.48447 0.001449 -0.000151 -0.000151 -In 1.48216 7.30814 4.37343 0.003409 0.002699 -0.003194 -In 1.48216 4.37343 7.30814 0.003409 -0.003194 0.002699 -In 7.30814 1.48216 4.37343 0.002699 0.003409 -0.003194 -In 4.37343 1.48216 7.30814 -0.003194 0.003409 0.002699 -In 7.30814 4.37343 1.48216 0.002699 -0.003194 0.003409 -In 4.37343 7.30814 1.48216 -0.003194 0.002699 0.003409 -In 10.25478 4.37443 4.37443 -0.001398 -0.002206 -0.002206 -In 4.37443 10.25478 4.37443 -0.002206 -0.001398 -0.002206 -In 4.37443 4.37443 10.25478 -0.002206 -0.002206 -0.001398 -In 1.46383 1.46383 4.39024 -0.001734 -0.001734 0.002123 -In 1.46383 4.39024 1.46383 -0.001734 0.002123 -0.001734 -In 4.39024 1.46383 1.46383 0.002123 -0.001734 -0.001734 -In 4.38947 4.38947 4.38947 0.002868 0.002868 0.002868 -P 0.03602 0.03602 8.77981 0.002295 0.002295 -0.00078 -P 0.03602 8.77981 0.03602 0.002295 -0.00078 0.002295 -P 8.77981 0.03602 0.03602 -0.00078 0.002295 0.002295 -P 0.03486 8.7823 5.81971 0.003983 0.004609 -0.004627 -P 0.03486 5.81971 8.7823 0.003983 -0.004627 0.004609 -P 8.7823 0.03486 5.81971 0.004609 0.003983 -0.004627 -P 8.7823 5.81971 0.03486 0.004609 -0.004627 0.003983 -P 5.81971 0.03486 8.7823 -0.004627 0.003983 0.004609 -P 5.81971 8.7823 0.03486 -0.004627 0.004609 0.003983 -P 8.77884 5.82034 5.82034 0.001749 -0.004961 -0.004961 -P 5.82034 8.77884 5.82034 -0.004961 0.001749 -0.004961 -P 5.82034 5.82034 8.77884 -0.004961 -0.004961 0.001749 -P 2.92761 8.78068 8.78068 -0.002124 0.002345 0.002345 -P 8.78068 2.92761 8.78068 0.002345 -0.002124 0.002345 -P 8.78068 8.78068 2.92761 0.002345 0.002345 -0.002124 -P 2.92869 0.00213 0.00213 -0.002344 -0.001211 -0.001211 -P 0.00213 2.92869 0.00213 -0.001211 -0.002344 -0.001211 -P 0.00213 0.00213 2.92869 -0.001211 -0.001211 -0.002344 -P 2.92525 0.00264 5.85303 0.003846 -0.001634 -0.000887 -P 0.00264 2.92525 5.85303 -0.001634 0.003846 -0.000887 -P 2.92525 5.85303 0.00264 0.003846 -0.000887 -0.001634 -P 0.00264 5.85303 2.92525 -0.001634 -0.000887 0.003846 -P 5.85303 2.92525 0.00264 -0.000887 0.003846 -0.001634 -P 5.85303 0.00264 2.92525 -0.000887 -0.001634 0.003846 -P 2.93008 5.85207 5.85207 -0.007687 0.001107 0.001107 -P 5.85207 2.93008 5.85207 0.001107 -0.007687 0.001107 -P 5.85207 5.85207 2.93008 0.001107 0.001107 -0.007687 -P 2.93069 2.93069 8.77979 -0.010664 -0.010664 0.007594 -P 2.93069 8.77979 2.93069 -0.010664 0.007594 -0.010664 -P 8.77979 2.93069 2.93069 0.007594 -0.010664 -0.010664 -P 2.92675 2.92675 2.92675 -0.000494 -0.000494 -0.000494 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35016851 stress="-1.90167 0.00652 0.00652 0.00652 -1.90167 0.00652 0.00652 0.00652 -1.90167" pbc="T T T" -In 8.78136 8.78136 8.78136 0.004469 0.004469 0.004469 -In 10.33952 10.33952 10.33952 -0.000634 -0.000634 -0.000634 -In 10.33854 7.22342 7.22342 0.001425 0.003175 0.003175 -In 7.22342 10.33854 7.22342 0.003175 0.001425 0.003175 -In 7.22342 7.22342 10.33854 0.003175 0.003175 0.001425 -In 1.46495 10.24291 7.31918 0.002002 0.004237 -0.000877 -In 1.46495 7.31918 10.24291 0.002002 -0.000877 0.004237 -In 10.24291 1.46495 7.31918 0.004237 0.002002 -0.000877 -In 10.24291 7.31918 1.46495 0.004237 -0.000877 0.002002 -In 7.31918 1.46495 10.24291 -0.000877 0.002002 0.004237 -In 7.31918 10.24291 1.46495 -0.000877 0.004237 0.002002 -In 10.24319 10.24319 4.38926 0.002563 0.002563 -0.002676 -In 10.24319 4.38926 10.24319 0.002563 -0.002676 0.002563 -In 4.38926 10.24319 10.24319 -0.002676 0.002563 0.002563 -In 7.31875 7.31875 4.38934 -0.000137 -0.000137 -0.002523 -In 7.31875 4.38934 7.31875 -0.000137 -0.002523 -0.000137 -In 4.38934 7.31875 7.31875 -0.002523 -0.000137 -0.000137 -In 1.48453 1.48453 10.25154 -0.004465 -0.004465 0.007713 -In 1.48453 10.25154 1.48453 -0.004465 0.007713 -0.004465 -In 10.25154 1.48453 1.48453 0.007713 -0.004465 -0.004465 -In 1.48252 7.30849 4.37335 -0.001383 0.000751 -0.004858 -In 1.48252 4.37335 7.30849 -0.001383 -0.004858 0.000751 -In 7.30849 1.48252 4.37335 0.000751 -0.001383 -0.004858 -In 4.37335 1.48252 7.30849 -0.004858 -0.001383 0.000751 -In 7.30849 4.37335 1.48252 0.000751 -0.004858 -0.001383 -In 4.37335 7.30849 1.48252 -0.004858 0.000751 -0.001383 -In 10.25434 4.37429 4.37429 0.002978 -0.003053 -0.003053 -In 4.37429 10.25434 4.37429 -0.003053 0.002978 -0.003053 -In 4.37429 4.37429 10.25434 -0.003053 -0.003053 0.002978 -In 1.46389 1.46389 4.39008 -0.003499 -0.003499 0.003914 -In 1.46389 4.39008 1.46389 -0.003499 0.003914 -0.003499 -In 4.39008 1.46389 1.46389 0.003914 -0.003499 -0.003499 -In 4.38953 4.38953 4.38953 0.002639 0.002639 0.002639 -P 0.03623 0.03623 8.77951 0.000973 0.000973 0.001772 -P 0.03623 8.77951 0.03623 0.000973 0.001772 0.000973 -P 8.77951 0.03623 0.03623 0.001772 0.000973 0.000973 -P 0.03515 8.783 5.81942 0.001918 -0.002268 -0.002364 -P 0.03515 5.81942 8.783 0.001918 -0.002364 -0.002268 -P 8.783 0.03515 5.81942 -0.002268 0.001918 -0.002364 -P 8.783 5.81942 0.03515 -0.002268 -0.002364 0.001918 -P 5.81942 0.03515 8.783 -0.002364 0.001918 -0.002268 -P 5.81942 8.783 0.03515 -0.002364 -0.002268 0.001918 -P 8.77871 5.82008 5.82008 0.001343 -0.003592 -0.003592 -P 5.82008 8.77871 5.82008 -0.003592 0.001343 -0.003592 -P 5.82008 5.82008 8.77871 -0.003592 -0.003592 0.001343 -P 2.92742 8.78089 8.78089 8.5e-5 -0.000106 -0.000106 -P 8.78089 2.92742 8.78089 -0.000106 8.5e-5 -0.000106 -P 8.78089 8.78089 2.92742 -0.000106 -0.000106 8.5e-5 -P 2.92875 0.00203 0.00203 -0.0044 -0.000565 -0.000565 -P 0.00203 2.92875 0.00203 -0.000565 -0.0044 -0.000565 -P 0.00203 0.00203 2.92875 -0.000565 -0.000565 -0.0044 -P 2.92507 0.00248 5.853 0.007286 -2.0e-5 0.000317 -P 0.00248 2.92507 5.853 -2.0e-5 0.007286 0.000317 -P 2.92507 5.853 0.00248 0.007286 0.000317 -2.0e-5 -P 0.00248 5.853 2.92507 -2.0e-5 0.000317 0.007286 -P 5.853 2.92507 0.00248 0.000317 0.007286 -2.0e-5 -P 5.853 0.00248 2.92507 0.000317 -2.0e-5 0.007286 -P 2.92981 5.85215 5.85215 -0.004483 0.001033 0.001033 -P 5.85215 2.92981 5.85215 0.001033 -0.004483 0.001033 -P 5.85215 5.85215 2.92981 0.001033 0.001033 -0.004483 -P 2.93004 2.93004 8.78038 -0.004625 -0.004625 0.001962 -P 2.93004 8.78038 2.93004 -0.004625 0.001962 -0.004625 -P 8.78038 2.93004 2.93004 0.001962 -0.004625 -0.004625 -P 2.92662 2.92662 2.92662 0.001534 0.001534 0.001534 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35026352 stress="-1.89819 0.00255 0.00255 0.00255 -1.89819 0.00255 0.00255 0.00255 -1.89819" pbc="T T T" -In 8.78171 8.78171 8.78171 0.002245 0.002245 0.002245 -In 10.33966 10.33966 10.33966 3.0e-6 3.0e-6 3.0e-6 -In 10.33873 7.22351 7.22351 -0.000202 0.001699 0.001699 -In 7.22351 10.33873 7.22351 0.001699 -0.000202 0.001699 -In 7.22351 7.22351 10.33873 0.001699 0.001699 -0.000202 -In 1.46513 10.24315 7.3192 0.001425 0.002601 -0.001782 -In 1.46513 7.3192 10.24315 0.001425 -0.001782 0.002601 -In 10.24315 1.46513 7.3192 0.002601 0.001425 -0.001782 -In 10.24315 7.3192 1.46513 0.002601 -0.001782 0.001425 -In 7.3192 1.46513 10.24315 -0.001782 0.001425 0.002601 -In 7.3192 10.24315 1.46513 -0.001782 0.002601 0.001425 -In 10.24331 10.24331 4.38901 0.001317 0.001317 -0.000774 -In 10.24331 4.38901 10.24331 0.001317 -0.000774 0.001317 -In 4.38901 10.24331 10.24331 -0.000774 0.001317 0.001317 -In 7.31879 7.31879 4.38913 -0.000729 -0.000729 -0.001131 -In 7.31879 4.38913 7.31879 -0.000729 -0.001131 -0.000729 -In 4.38913 7.31879 7.31879 -0.001131 -0.000729 -0.000729 -In 1.48423 1.48423 10.25203 -0.003839 -0.003839 0.005232 -In 1.48423 10.25203 1.48423 -0.003839 0.005232 -0.003839 -In 10.25203 1.48423 1.48423 0.005232 -0.003839 -0.003839 -In 1.48253 7.30864 4.373 -0.000346 0.000543 -0.002473 -In 1.48253 4.373 7.30864 -0.000346 -0.002473 0.000543 -In 7.30864 1.48253 4.373 0.000543 -0.000346 -0.002473 -In 4.373 1.48253 7.30864 -0.002473 -0.000346 0.000543 -In 7.30864 4.373 1.48253 0.000543 -0.002473 -0.000346 -In 4.373 7.30864 1.48253 -0.002473 0.000543 -0.000346 -In 10.25441 4.37404 4.37404 0.000255 -0.00302 -0.00302 -In 4.37404 10.25441 4.37404 -0.00302 0.000255 -0.00302 -In 4.37404 4.37404 10.25441 -0.00302 -0.00302 0.000255 -In 1.46366 1.46366 4.39031 -0.00127 -0.00127 0.002633 -In 1.46366 4.39031 1.46366 -0.00127 0.002633 -0.00127 -In 4.39031 1.46366 1.46366 0.002633 -0.00127 -0.00127 -In 4.38972 4.38972 4.38972 0.002255 0.002255 0.002255 -P 0.03636 0.03636 8.77954 -9.5e-5 -9.5e-5 0.001297 -P 0.03636 8.77954 0.03636 -9.5e-5 0.001297 -9.5e-5 -P 8.77954 0.03636 0.03636 0.001297 -9.5e-5 -9.5e-5 -P 0.03536 8.78305 5.81917 0.001044 -0.000821 -0.000501 -P 0.03536 5.81917 8.78305 0.001044 -0.000501 -0.000821 -P 8.78305 0.03536 5.81917 -0.000821 0.001044 -0.000501 -P 8.78305 5.81917 0.03536 -0.000821 -0.000501 0.001044 -P 5.81917 0.03536 8.78305 -0.000501 0.001044 -0.000821 -P 5.81917 8.78305 0.03536 -0.000501 -0.000821 0.001044 -P 8.77877 5.81976 5.81976 0.001506 -0.001015 -0.001015 -P 5.81976 8.77877 5.81976 -0.001015 0.001506 -0.001015 -P 5.81976 5.81976 8.77877 -0.001015 -0.001015 0.001506 -P 2.92737 8.78095 8.78095 -0.000249 0.000162 0.000162 -P 8.78095 2.92737 8.78095 0.000162 -0.000249 0.000162 -P 8.78095 8.78095 2.92737 0.000162 0.000162 -0.000249 -P 2.92847 0.00196 0.00196 -0.00139 0.000739 0.000739 -P 0.00196 2.92847 0.00196 0.000739 -0.00139 0.000739 -P 0.00196 0.00196 2.92847 0.000739 0.000739 -0.00139 -P 2.92552 0.00243 5.85301 0.00261 0.000548 -0.000301 -P 0.00243 2.92552 5.85301 0.000548 0.00261 -0.000301 -P 2.92552 5.85301 0.00243 0.00261 -0.000301 0.000548 -P 0.00243 5.85301 2.92552 0.000548 -0.000301 0.00261 -P 5.85301 2.92552 0.00243 -0.000301 0.00261 0.000548 -P 5.85301 0.00243 2.92552 -0.000301 0.000548 0.00261 -P 2.92942 5.85224 5.85224 -0.002595 0.000258 0.000258 -P 5.85224 2.92942 5.85224 0.000258 -0.002595 0.000258 -P 5.85224 5.85224 2.92942 0.000258 0.000258 -0.002595 -P 2.92953 2.92953 8.78069 -0.002595 -0.002595 0.002112 -P 2.92953 8.78069 2.92953 -0.002595 0.002112 -0.002595 -P 8.78069 2.92953 2.92953 0.002112 -0.002595 -0.002595 -P 2.92669 2.92669 2.92669 0.000488 0.000488 0.000488 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-304.35030126 stress="-1.89716 -0.00208 -0.00208 -0.00208 -1.89716 -0.00208 -0.00208 -0.00208 -1.89716" pbc="T T T" -In 8.78211 8.78211 8.78211 -9.2e-5 -9.2e-5 -9.2e-5 -In 10.33982 10.33982 10.33982 0.000604 0.000604 0.000604 -In 10.33895 7.2236 7.2236 -0.002017 0.000155 0.000155 -In 7.2236 10.33895 7.2236 0.000155 -0.002017 0.000155 -In 7.2236 7.2236 10.33895 0.000155 0.000155 -0.002017 -In 1.46533 10.2434 7.31921 0.000792 0.000843 -0.002791 -In 1.46533 7.31921 10.2434 0.000792 -0.002791 0.000843 -In 10.2434 1.46533 7.31921 0.000843 0.000792 -0.002791 -In 10.2434 7.31921 1.46533 0.000843 -0.002791 0.000792 -In 7.31921 1.46533 10.2434 -0.002791 0.000792 0.000843 -In 7.31921 10.2434 1.46533 -0.002791 0.000843 0.000792 -In 10.24344 10.24344 4.38873 -1.6e-5 -1.6e-5 0.00134 -In 10.24344 4.38873 10.24344 -1.6e-5 0.00134 -1.6e-5 -In 4.38873 10.24344 10.24344 0.00134 -1.6e-5 -1.6e-5 -In 7.31883 7.31883 4.3889 -0.001397 -0.001397 0.000326 -In 7.31883 4.3889 7.31883 -0.001397 0.000326 -0.001397 -In 4.3889 7.31883 7.31883 0.000326 -0.001397 -0.001397 -In 1.48391 1.48391 10.25256 -0.003207 -0.003207 0.002585 -In 1.48391 10.25256 1.48391 -0.003207 0.002585 -0.003207 -In 10.25256 1.48391 1.48391 0.002585 -0.003207 -0.003207 -In 1.48255 7.30881 4.37261 0.000794 0.000325 0.000114 -In 1.48255 4.37261 7.30881 0.000794 0.000114 0.000325 -In 7.30881 1.48255 4.37261 0.000325 0.000794 0.000114 -In 4.37261 1.48255 7.30881 0.000114 0.000794 0.000325 -In 7.30881 4.37261 1.48255 0.000325 0.000114 0.000794 -In 4.37261 7.30881 1.48255 0.000114 0.000325 0.000794 -In 10.25449 4.37376 4.37376 -0.002703 -0.003007 -0.003007 -In 4.37376 10.25449 4.37376 -0.003007 -0.002703 -0.003007 -In 4.37376 4.37376 10.25449 -0.003007 -0.003007 -0.002703 -In 1.46342 1.46342 4.39055 0.001163 0.001163 0.001249 -In 1.46342 4.39055 1.46342 0.001163 0.001249 0.001163 -In 4.39055 1.46342 1.46342 0.001249 0.001163 0.001163 -In 4.38994 4.38994 4.38994 0.00185 0.00185 0.00185 -P 0.03651 0.03651 8.77958 -0.001265 -0.001265 0.000747 -P 0.03651 8.77958 0.03651 -0.001265 0.000747 -0.001265 -P 8.77958 0.03651 0.03651 0.000747 -0.001265 -0.001265 -P 0.0356 8.78311 5.81889 7.3e-5 0.000781 0.001535 -P 0.0356 5.81889 8.78311 7.3e-5 0.001535 0.000781 -P 8.78311 0.0356 5.81889 0.000781 7.3e-5 0.001535 -P 8.78311 5.81889 0.0356 0.000781 0.001535 7.3e-5 -P 5.81889 0.0356 8.78311 0.001535 7.3e-5 0.000781 -P 5.81889 8.78311 0.0356 0.001535 0.000781 7.3e-5 -P 8.77883 5.8194 5.8194 0.001637 0.001828 0.001828 -P 5.8194 8.77883 5.8194 0.001828 0.001637 0.001828 -P 5.8194 5.8194 8.77883 0.001828 0.001828 0.001637 -P 2.92731 8.78101 8.78101 -0.000609 0.000452 0.000452 -P 8.78101 2.92731 8.78101 0.000452 -0.000609 0.000452 -P 8.78101 8.78101 2.92731 0.000452 0.000452 -0.000609 -P 2.92816 0.00188 0.00188 0.001916 0.002173 0.002173 -P 0.00188 2.92816 0.00188 0.002173 0.001916 0.002173 -P 0.00188 0.00188 2.92816 0.002173 0.002173 0.001916 -P 2.92601 0.00237 5.85302 -0.002551 0.001178 -0.000974 -P 0.00237 2.92601 5.85302 0.001178 -0.002551 -0.000974 -P 2.92601 5.85302 0.00237 -0.002551 -0.000974 0.001178 -P 0.00237 5.85302 2.92601 0.001178 -0.000974 -0.002551 -P 5.85302 2.92601 0.00237 -0.000974 -0.002551 0.001178 -P 5.85302 0.00237 2.92601 -0.000974 0.001178 -0.002551 -P 2.92899 5.85235 5.85235 -0.000493 -0.000609 -0.000609 -P 5.85235 2.92899 5.85235 -0.000609 -0.000493 -0.000609 -P 5.85235 5.85235 2.92899 -0.000609 -0.000609 -0.000493 -P 2.92897 2.92897 8.78103 -0.000366 -0.000366 0.002259 -P 2.92897 8.78103 2.92897 -0.000366 0.002259 -0.000366 -P 8.78103 2.92897 2.92897 0.002259 -0.000366 -0.000366 -P 2.92677 2.92677 2.92677 -0.000647 -0.000647 -0.000647 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz deleted file mode 100644 index c7955dd2b0..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aP.xyz +++ /dev/null @@ -1,4752 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.56456149 stress="-14.31242 -2.45537 -2.45537 -2.45537 -14.31242 -2.45537 -2.45537 -2.45537 -14.31242" pbc="T T T" -In 11.58307 11.58307 8.78506 -0.031606 -0.031606 0.022197 -In 11.58307 8.78506 11.58307 -0.031606 0.022197 -0.031606 -In 8.78506 11.58307 11.58307 0.022197 -0.031606 -0.031606 -In 0.03799 8.81161 5.86818 -0.022552 0.029325 -0.018102 -In 0.03799 5.86818 8.81161 -0.022552 -0.018102 0.029325 -In 8.81161 0.03799 5.86818 0.029325 -0.022552 -0.018102 -In 8.81161 5.86818 0.03799 0.029325 -0.018102 -0.022552 -In 5.86818 0.03799 8.81161 -0.018102 -0.022552 0.029325 -In 5.86818 8.81161 0.03799 -0.018102 0.029325 -0.022552 -In 8.81031 5.90119 5.90119 -0.011801 -0.021572 -0.021572 -In 5.90119 8.81031 5.90119 -0.021572 -0.011801 -0.021572 -In 5.90119 5.90119 8.81031 -0.021572 -0.021572 -0.011801 -In 2.93546 8.78041 8.78041 0.03763 0.048468 0.048468 -In 8.78041 2.93546 8.78041 0.048468 0.03763 0.048468 -In 8.78041 8.78041 2.93546 0.048468 0.048468 0.03763 -In 2.89511 11.69631 11.69631 0.119972 0.064869 0.064869 -In 11.69631 2.89511 11.69631 0.064869 0.119972 0.064869 -In 11.69631 11.69631 2.89511 0.064869 0.064869 0.119972 -In 2.93585 0.01381 5.85551 -0.022803 -0.078865 -0.084912 -In 0.01381 2.93585 5.85551 -0.078865 -0.022803 -0.084912 -In 2.93585 5.85551 0.01381 -0.022803 -0.084912 -0.078865 -In 0.01381 5.85551 2.93585 -0.078865 -0.084912 -0.022803 -In 5.85551 2.93585 0.01381 -0.084912 -0.022803 -0.078865 -In 5.85551 0.01381 2.93585 -0.084912 -0.078865 -0.022803 -In 2.92808 5.85588 5.85588 0.147016 0.118404 0.118404 -In 5.85588 2.92808 5.85588 0.118404 0.147016 0.118404 -In 5.85588 5.85588 2.92808 0.118404 0.118404 0.147016 -In 2.88392 2.88392 8.78428 0.175167 0.175167 0.139097 -In 2.88392 8.78428 2.88392 0.175167 0.139097 0.175167 -In 8.78428 2.88392 2.88392 0.139097 0.175167 0.175167 -In 2.92218 2.92218 2.92218 0.107921 0.107921 0.107921 -P 8.36413 8.36413 8.36413 0.064705 0.064705 0.064705 -P 9.94735 9.94735 9.94735 0.070555 0.070555 0.070555 -P 10.25963 7.39997 7.39997 -0.123737 -0.011307 -0.011307 -P 7.39997 10.25963 7.39997 -0.011307 -0.123737 -0.011307 -P 7.39997 7.39997 10.25963 -0.011307 -0.011307 -0.123737 -P 1.48277 10.26399 7.32967 0.011677 0.000248 0.014284 -P 1.48277 7.32967 10.26399 0.011677 0.014284 0.000248 -P 10.26399 1.48277 7.32967 0.000248 0.011677 0.014284 -P 10.26399 7.32967 1.48277 0.000248 0.014284 0.011677 -P 7.32967 1.48277 10.26399 0.014284 0.011677 0.000248 -P 7.32967 10.26399 1.48277 0.014284 0.000248 0.011677 -P 10.25097 10.25097 4.40496 -0.00862 -0.00862 -0.043532 -P 10.25097 4.40496 10.25097 -0.00862 -0.043532 -0.00862 -P 4.40496 10.25097 10.25097 -0.043532 -0.00862 -0.00862 -P 7.33602 7.33602 4.41856 -0.110071 -0.110071 -0.071495 -P 7.33602 4.41856 7.33602 -0.110071 -0.071495 -0.110071 -P 4.41856 7.33602 7.33602 -0.071495 -0.110071 -0.110071 -P 1.38933 1.38933 10.21477 0.034011 0.034011 0.009377 -P 1.38933 10.21477 1.38933 0.034011 0.009377 0.034011 -P 10.21477 1.38933 1.38933 0.009377 0.034011 0.034011 -P 1.45902 7.31561 4.39303 0.067028 0.063827 0.067782 -P 1.45902 4.39303 7.31561 0.067028 0.067782 0.063827 -P 7.31561 1.45902 4.39303 0.063827 0.067028 0.067782 -P 4.39303 1.45902 7.31561 0.067782 0.067028 0.063827 -P 7.31561 4.39303 1.45902 0.063827 0.067782 0.067028 -P 4.39303 7.31561 1.45902 0.067782 0.063827 0.067028 -P 10.24552 4.41107 4.41107 -0.112247 -0.219238 -0.219238 -P 4.41107 10.24552 4.41107 -0.219238 -0.112247 -0.219238 -P 4.41107 4.41107 10.24552 -0.219238 -0.219238 -0.112247 -P 1.46794 1.46794 4.38957 -0.128996 -0.128996 -0.116801 -P 1.46794 4.38957 1.46794 -0.128996 -0.116801 -0.128996 -P 4.38957 1.46794 1.46794 -0.116801 -0.128996 -0.128996 -P 4.40187 4.40187 4.40187 -0.111746 -0.111746 -0.111746 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61928767 stress="-13.89985 -0.93829 -0.93829 -0.93829 -13.89985 -0.93829 -0.93829 -0.93829 -13.89985" pbc="T T T" -In 11.6017 11.6017 8.80227 -0.000575 -0.000575 -0.002217 -In 11.6017 8.80227 11.6017 -0.000575 -0.002217 -0.000575 -In 8.80227 11.6017 11.6017 -0.002217 -0.000575 -0.000575 -In 0.025 8.81116 5.8761 -0.009454 -0.011854 -0.004886 -In 0.025 5.8761 8.81116 -0.009454 -0.004886 -0.011854 -In 8.81116 0.025 5.8761 -0.011854 -0.009454 -0.004886 -In 8.81116 5.8761 0.025 -0.011854 -0.004886 -0.009454 -In 5.8761 0.025 8.81116 -0.004886 -0.009454 -0.011854 -In 5.8761 8.81116 0.025 -0.004886 -0.011854 -0.009454 -In 8.80044 5.87303 5.87303 -0.004619 -0.006411 -0.006411 -In 5.87303 8.80044 5.87303 -0.006411 -0.004619 -0.006411 -In 5.87303 5.87303 8.80044 -0.006411 -0.006411 -0.004619 -In 2.93772 8.78769 8.78769 0.007678 -0.007209 -0.007209 -In 8.78769 2.93772 8.78769 -0.007209 0.007678 -0.007209 -In 8.78769 8.78769 2.93772 -0.007209 -0.007209 0.007678 -In 2.89828 11.70118 11.70118 0.016074 -0.008067 -0.008067 -In 11.70118 2.89828 11.70118 -0.008067 0.016074 -0.008067 -In 11.70118 11.70118 2.89828 -0.008067 -0.008067 0.016074 -In 2.92914 0.01283 5.84598 0.003363 -0.022398 0.008338 -In 0.01283 2.92914 5.84598 -0.022398 0.003363 0.008338 -In 2.92914 5.84598 0.01283 0.003363 0.008338 -0.022398 -In 0.01283 5.84598 2.92914 -0.022398 0.008338 0.003363 -In 5.84598 2.92914 0.01283 0.008338 0.003363 -0.022398 -In 5.84598 0.01283 2.92914 0.008338 -0.022398 0.003363 -In 2.94755 5.86796 5.86796 -0.007529 -0.011846 -0.011846 -In 5.86796 2.94755 5.86796 -0.011846 -0.007529 -0.011846 -In 5.86796 5.86796 2.94755 -0.011846 -0.011846 -0.007529 -In 2.90117 2.90117 8.77966 -0.003527 -0.003527 0.007618 -In 2.90117 8.77966 2.90117 -0.003527 0.007618 -0.003527 -In 8.77966 2.90117 2.90117 0.007618 -0.003527 -0.003527 -In 2.92858 2.92858 2.92858 -0.003626 -0.003626 -0.003626 -P 8.40181 8.40181 8.40181 0.088259 0.088259 0.088259 -P 9.98633 9.98633 9.98633 -0.021417 -0.021417 -0.021417 -P 10.21107 7.38571 7.38571 0.011007 -0.000976 -0.000976 -P 7.38571 10.21107 7.38571 -0.000976 0.011007 -0.000976 -P 7.38571 7.38571 10.21107 -0.000976 -0.000976 0.011007 -P 1.47924 10.26437 7.33403 0.010376 0.003875 8.0e-6 -P 1.47924 7.33403 10.26437 0.010376 8.0e-6 0.003875 -P 10.26437 1.47924 7.33403 0.003875 0.010376 8.0e-6 -P 10.26437 7.33403 1.47924 0.003875 8.0e-6 0.010376 -P 7.33403 1.47924 10.26437 8.0e-6 0.010376 0.003875 -P 7.33403 10.26437 1.47924 8.0e-6 0.003875 0.010376 -P 10.2529 10.2529 4.40269 -0.000961 -0.000961 -0.009309 -P 10.2529 4.40269 10.2529 -0.000961 -0.009309 -0.000961 -P 4.40269 10.2529 10.2529 -0.009309 -0.000961 -0.000961 -P 7.33029 7.33029 4.41267 0.007393 0.007393 -0.022052 -P 7.33029 4.41267 7.33029 0.007393 -0.022052 0.007393 -P 4.41267 7.33029 7.33029 -0.022052 0.007393 0.007393 -P 1.40818 1.40818 10.2181 0.017374 0.017374 -0.004744 -P 1.40818 10.2181 1.40818 0.017374 -0.004744 0.017374 -P 10.2181 1.40818 1.40818 -0.004744 0.017374 0.017374 -P 1.46171 7.31289 4.40625 -0.010086 0.019964 -0.014342 -P 1.46171 4.40625 7.31289 -0.010086 -0.014342 0.019964 -P 7.31289 1.46171 4.40625 0.019964 -0.010086 -0.014342 -P 4.40625 1.46171 7.31289 -0.014342 -0.010086 0.019964 -P 7.31289 4.40625 1.46171 0.019964 -0.014342 -0.010086 -P 4.40625 7.31289 1.46171 -0.014342 0.019964 -0.010086 -P 10.24159 4.38305 4.38305 -0.014504 0.003736 0.003736 -P 4.38305 10.24159 4.38305 0.003736 -0.014504 0.003736 -P 4.38305 4.38305 10.24159 0.003736 0.003736 -0.014504 -P 1.45629 1.45629 4.37459 0.013728 0.013728 -0.00093 -P 1.45629 4.37459 1.45629 0.013728 -0.00093 0.013728 -P 4.37459 1.45629 1.45629 -0.00093 0.013728 0.013728 -P 4.39402 4.39402 4.39402 0.009183 0.009183 0.009183 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61788836 stress="-13.67758 -1.07766 -1.07766 -1.07766 -13.67758 -1.07766 -1.07766 -1.07766 -13.67758" pbc="T T T" -In 11.60689 11.60689 8.80417 0.011221 0.011221 0.00034 -In 11.60689 8.80417 11.60689 0.011221 0.00034 0.011221 -In 8.80417 11.60689 11.60689 0.00034 0.011221 0.011221 -In 0.01981 8.80908 5.87977 0.001979 -0.007983 -0.008523 -In 0.01981 5.87977 8.80908 0.001979 -0.008523 -0.007983 -In 8.80908 0.01981 5.87977 -0.007983 0.001979 -0.008523 -In 8.80908 5.87977 0.01981 -0.007983 -0.008523 0.001979 -In 5.87977 0.01981 8.80908 -0.008523 0.001979 -0.007983 -In 5.87977 8.80908 0.01981 -0.008523 -0.007983 0.001979 -In 8.79823 5.86589 5.86589 -0.011499 0.005341 0.005341 -In 5.86589 8.79823 5.86589 0.005341 -0.011499 0.005341 -In 5.86589 5.86589 8.79823 0.005341 0.005341 -0.011499 -In 2.93566 8.78923 8.78923 0.00497 -0.000941 -0.000941 -In 8.78923 2.93566 8.78923 -0.000941 0.00497 -0.000941 -In 8.78923 8.78923 2.93566 -0.000941 -0.000941 0.00497 -In 2.90241 11.70047 11.70047 -0.002663 0.002416 0.002416 -In 11.70047 2.90241 11.70047 0.002416 -0.002663 0.002416 -In 11.70047 11.70047 2.90241 0.002416 0.002416 -0.002663 -In 2.92699 0.01174 5.84769 0.013891 -0.017582 -0.003348 -In 0.01174 2.92699 5.84769 -0.017582 0.013891 -0.003348 -In 2.92699 5.84769 0.01174 0.013891 -0.003348 -0.017582 -In 0.01174 5.84769 2.92699 -0.017582 -0.003348 0.013891 -In 5.84769 2.92699 0.01174 -0.003348 0.013891 -0.017582 -In 5.84769 0.01174 2.92699 -0.003348 -0.017582 0.013891 -In 2.94534 5.86592 5.86592 -0.020161 0.001386 0.001386 -In 5.86592 2.94534 5.86592 0.001386 -0.020161 0.001386 -In 5.86592 5.86592 2.94534 0.001386 0.001386 -0.020161 -In 2.90334 2.90334 8.77374 -0.008271 -0.008271 -0.000283 -In 2.90334 8.77374 2.90334 -0.008271 -0.000283 -0.008271 -In 8.77374 2.90334 2.90334 -0.000283 -0.008271 -0.008271 -In 2.92839 2.92839 2.92839 0.011765 0.011765 0.011765 -P 8.42078 8.42078 8.42078 0.172873 0.172873 0.172873 -P 9.99657 9.99657 9.99657 -0.054405 -0.054405 -0.054405 -P 10.20507 7.38222 7.38222 0.00205 -0.023252 -0.023252 -P 7.38222 10.20507 7.38222 -0.023252 0.00205 -0.023252 -P 7.38222 7.38222 10.20507 -0.023252 -0.023252 0.00205 -P 1.47684 10.26492 7.33462 0.008174 -0.013988 0.001611 -P 1.47684 7.33462 10.26492 0.008174 0.001611 -0.013988 -P 10.26492 1.47684 7.33462 -0.013988 0.008174 0.001611 -P 10.26492 7.33462 1.47684 -0.013988 0.001611 0.008174 -P 7.33462 1.47684 10.26492 0.001611 0.008174 -0.013988 -P 7.33462 10.26492 1.47684 0.001611 -0.013988 0.008174 -P 10.25242 10.25242 4.4058 -0.005678 -0.005678 -0.023631 -P 10.25242 4.4058 10.25242 -0.005678 -0.023631 -0.005678 -P 4.4058 10.25242 10.25242 -0.023631 -0.005678 -0.005678 -P 7.33108 7.33108 4.40612 -0.009217 -0.009217 0.010106 -P 7.33108 4.40612 7.33108 -0.009217 0.010106 -0.009217 -P 4.40612 7.33108 7.33108 0.010106 -0.009217 -0.009217 -P 1.41444 1.41444 10.2175 -0.005424 -0.005424 0.018353 -P 1.41444 10.2175 1.41444 -0.005424 0.018353 -0.005424 -P 10.2175 1.41444 1.41444 0.018353 -0.005424 -0.005424 -P 1.45711 7.31291 4.40902 0.006517 0.01859 -0.030307 -P 1.45711 4.40902 7.31291 0.006517 -0.030307 0.01859 -P 7.31291 1.45711 4.40902 0.01859 0.006517 -0.030307 -P 4.40902 1.45711 7.31291 -0.030307 0.006517 0.01859 -P 7.31291 4.40902 1.45711 0.01859 -0.030307 0.006517 -P 4.40902 7.31291 1.45711 -0.030307 0.01859 0.006517 -P 10.24267 4.37946 4.37946 -0.011897 0.014274 0.014274 -P 4.37946 10.24267 4.37946 0.014274 -0.011897 0.014274 -P 4.37946 4.37946 10.24267 0.014274 0.014274 -0.011897 -P 1.45812 1.45812 4.375 0.000712 0.000712 0.011309 -P 1.45812 4.375 1.45812 0.000712 0.011309 0.000712 -P 4.375 1.45812 1.45812 0.011309 0.000712 0.000712 -P 4.39565 4.39565 4.39565 -0.010419 -0.010419 -0.010419 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62088727 stress="-13.18391 -1.27193 -1.27193 -1.27193 -13.18391 -1.27193 -1.27193 -1.27193 -13.18391" pbc="T T T" -In 11.61725 11.61725 8.80797 0.030216 0.030216 0.014005 -In 11.61725 8.80797 11.61725 0.030216 0.014005 0.030216 -In 8.80797 11.61725 11.61725 0.014005 0.030216 0.030216 -In 0.00943 8.80492 5.88712 0.018568 0.00421 -0.019586 -In 0.00943 5.88712 8.80492 0.018568 -0.019586 0.00421 -In 8.80492 0.00943 5.88712 0.00421 0.018568 -0.019586 -In 8.80492 5.88712 0.00943 0.00421 -0.019586 0.018568 -In 5.88712 0.00943 8.80492 -0.019586 0.018568 0.00421 -In 5.88712 8.80492 0.00943 -0.019586 0.00421 0.018568 -In 8.79382 5.8516 5.8516 -0.016585 0.025781 0.025781 -In 5.8516 8.79382 5.8516 0.025781 -0.016585 0.025781 -In 5.8516 5.8516 8.79382 0.025781 0.025781 -0.016585 -In 2.93152 8.79231 8.79231 0.000227 0.011906 0.011906 -In 8.79231 2.93152 8.79231 0.011906 0.000227 0.011906 -In 8.79231 8.79231 2.93152 0.011906 0.011906 0.000227 -In 2.91066 11.69905 11.69905 -0.040842 0.023663 0.023663 -In 11.69905 2.91066 11.69905 0.023663 -0.040842 0.023663 -In 11.69905 11.69905 2.91066 0.023663 0.023663 -0.040842 -In 2.92269 0.00955 5.85109 0.036647 -0.009494 -0.028373 -In 0.00955 2.92269 5.85109 -0.009494 0.036647 -0.028373 -In 2.92269 5.85109 0.00955 0.036647 -0.028373 -0.009494 -In 0.00955 5.85109 2.92269 -0.009494 -0.028373 0.036647 -In 5.85109 2.92269 0.00955 -0.028373 0.036647 -0.009494 -In 5.85109 0.00955 2.92269 -0.028373 -0.009494 0.036647 -In 2.94091 5.86184 5.86184 -0.045055 0.02792 0.02792 -In 5.86184 2.94091 5.86184 0.02792 -0.045055 0.02792 -In 5.86184 5.86184 2.94091 0.02792 0.02792 -0.045055 -In 2.90767 2.90767 8.76191 -0.01819 -0.01819 -0.01058 -In 2.90767 8.76191 2.90767 -0.01819 -0.01058 -0.01819 -In 8.76191 2.90767 2.90767 -0.01058 -0.01819 -0.01819 -In 2.92799 2.92799 2.92799 0.042 0.042 0.042 -P 8.45873 8.45873 8.45873 0.388099 0.388099 0.388099 -P 10.01707 10.01707 10.01707 -0.096739 -0.096739 -0.096739 -P 10.19306 7.37525 7.37525 -0.029084 -0.089971 -0.089971 -P 7.37525 10.19306 7.37525 -0.089971 -0.029084 -0.089971 -P 7.37525 7.37525 10.19306 -0.089971 -0.089971 -0.029084 -P 1.47205 10.26602 7.33582 0.003192 -0.051502 0.005593 -P 1.47205 7.33582 10.26602 0.003192 0.005593 -0.051502 -P 10.26602 1.47205 7.33582 -0.051502 0.003192 0.005593 -P 10.26602 7.33582 1.47205 -0.051502 0.005593 0.003192 -P 7.33582 1.47205 10.26602 0.005593 0.003192 -0.051502 -P 7.33582 10.26602 1.47205 0.005593 -0.051502 0.003192 -P 10.25147 10.25147 4.412 -0.015031 -0.015031 -0.052346 -P 10.25147 4.412 10.25147 -0.015031 -0.052346 -0.015031 -P 4.412 10.25147 10.25147 -0.052346 -0.015031 -0.015031 -P 7.33266 7.33266 4.39302 -0.043167 -0.043167 0.072359 -P 7.33266 4.39302 7.33266 -0.043167 0.072359 -0.043167 -P 4.39302 7.33266 7.33266 0.072359 -0.043167 -0.043167 -P 1.42697 1.42697 10.21631 -0.049184 -0.049184 0.062031 -P 1.42697 10.21631 1.42697 -0.049184 0.062031 -0.049184 -P 10.21631 1.42697 1.42697 0.062031 -0.049184 -0.049184 -P 1.44789 7.31295 4.41456 0.038804 0.015503 -0.060289 -P 1.44789 4.41456 7.31295 0.038804 -0.060289 0.015503 -P 7.31295 1.44789 4.41456 0.015503 0.038804 -0.060289 -P 4.41456 1.44789 7.31295 -0.060289 0.038804 0.015503 -P 7.31295 4.41456 1.44789 0.015503 -0.060289 0.038804 -P 4.41456 7.31295 1.44789 -0.060289 0.015503 0.038804 -P 10.24481 4.37229 4.37229 -0.008403 0.034406 0.034406 -P 4.37229 10.24481 4.37229 0.034406 -0.008403 0.034406 -P 4.37229 4.37229 10.24481 0.034406 0.034406 -0.008403 -P 1.46178 1.46178 4.37583 -0.025346 -0.025346 0.037241 -P 1.46178 4.37583 1.46178 -0.025346 0.037241 -0.025346 -P 4.37583 1.46178 1.46178 0.037241 -0.025346 -0.025346 -P 4.39892 4.39892 4.39892 -0.04888 -0.04888 -0.04888 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.71238791 stress="-12.16673 -1.30001 -1.30001 -1.30001 -12.16673 -1.30001 -1.30001 -1.30001 -12.16673" pbc="T T T" -In 11.63798 11.63798 8.81557 0.056683 0.056683 0.065162 -In 11.63798 8.81557 11.63798 0.056683 0.065162 0.056683 -In 8.81557 11.63798 11.63798 0.065162 0.056683 0.056683 -In -0.01132 8.79662 5.90182 0.037928 0.038274 -0.039741 -In -0.01132 5.90182 8.79662 0.037928 -0.039741 0.038274 -In 8.79662 -0.01132 5.90182 0.038274 0.037928 -0.039741 -In 8.79662 5.90182 -0.01132 0.038274 -0.039741 0.037928 -In 5.90182 -0.01132 8.79662 -0.039741 0.037928 0.038274 -In 5.90182 8.79662 -0.01132 -0.039741 0.038274 0.037928 -In 8.78499 5.82303 5.82303 -0.020323 0.073653 0.073653 -In 5.82303 8.78499 5.82303 0.073653 -0.020323 0.073653 -In 5.82303 5.82303 8.78499 0.073653 0.073653 -0.020323 -In 2.92325 8.79848 8.79848 -0.007419 0.036968 0.036968 -In 8.79848 2.92325 8.79848 0.036968 -0.007419 0.036968 -In 8.79848 8.79848 2.92325 0.036968 0.036968 -0.007419 -In 2.92717 11.69621 11.69621 -0.114769 0.065337 0.065337 -In 11.69621 2.92717 11.69621 0.065337 -0.114769 0.065337 -In 11.69621 11.69621 2.92717 0.065337 0.065337 -0.114769 -In 2.91408 0.00519 5.8579 0.085252 0.002252 -0.081642 -In 0.00519 2.91408 5.8579 0.002252 0.085252 -0.081642 -In 2.91408 5.8579 0.00519 0.085252 -0.081642 0.002252 -In 0.00519 5.8579 2.91408 0.002252 -0.081642 0.085252 -In 5.8579 2.91408 0.00519 -0.081642 0.085252 0.002252 -In 5.8579 0.00519 2.91408 -0.081642 0.002252 0.085252 -In 2.93206 5.8537 5.8537 -0.092296 0.082803 0.082803 -In 5.8537 2.93206 5.8537 0.082803 -0.092296 0.082803 -In 5.8537 5.8537 2.93206 0.082803 0.082803 -0.092296 -In 2.91633 2.91633 8.73826 -0.037745 -0.037745 -0.015809 -In 2.91633 8.73826 2.91633 -0.037745 -0.015809 -0.037745 -In 8.73826 2.91633 2.91633 -0.015809 -0.037745 -0.037745 -In 2.92721 2.92721 2.92721 0.100338 0.100338 0.100338 -P 8.53464 8.53464 8.53464 0.784875 0.784875 0.784875 -P 10.05805 10.05805 10.05805 -0.094751 -0.094751 -0.094751 -P 10.16905 7.36131 7.36131 -0.109723 -0.244051 -0.244051 -P 7.36131 10.16905 7.36131 -0.244051 -0.109723 -0.244051 -P 7.36131 7.36131 10.16905 -0.244051 -0.244051 -0.109723 -P 1.46248 10.26822 7.3382 -0.00659 -0.127814 0.013972 -P 1.46248 7.3382 10.26822 -0.00659 0.013972 -0.127814 -P 10.26822 1.46248 7.3382 -0.127814 -0.00659 0.013972 -P 10.26822 7.3382 1.46248 -0.127814 0.013972 -0.00659 -P 7.3382 1.46248 10.26822 0.013972 -0.00659 -0.127814 -P 7.3382 10.26822 1.46248 0.013972 -0.127814 -0.00659 -P 10.24957 10.24957 4.42441 -0.032823 -0.032823 -0.111918 -P 10.24957 4.42441 10.24957 -0.032823 -0.111918 -0.032823 -P 4.42441 10.24957 10.24957 -0.111918 -0.032823 -0.032823 -P 7.33582 7.33582 4.36681 -0.113322 -0.113322 0.189136 -P 7.33582 4.36681 7.33582 -0.113322 0.189136 -0.113322 -P 4.36681 7.33582 7.33582 0.189136 -0.113322 -0.113322 -P 1.45202 1.45202 10.21392 -0.132054 -0.132054 0.141476 -P 1.45202 10.21392 1.45202 -0.132054 0.141476 -0.132054 -P 10.21392 1.45202 1.45202 0.141476 -0.132054 -0.132054 -P 1.42947 7.31303 4.42565 0.100928 0.00496 -0.116706 -P 1.42947 4.42565 7.31303 0.100928 -0.116706 0.00496 -P 7.31303 1.42947 4.42565 0.00496 0.100928 -0.116706 -P 4.42565 1.42947 7.31303 -0.116706 0.100928 0.00496 -P 7.31303 4.42565 1.42947 0.00496 -0.116706 0.100928 -P 4.42565 7.31303 1.42947 -0.116706 0.00496 0.100928 -P 10.2491 4.35793 4.35793 -0.002585 0.070238 0.070238 -P 4.35793 10.2491 4.35793 0.070238 -0.002585 0.070238 -P 4.35793 4.35793 10.2491 0.070238 0.070238 -0.002585 -P 1.46911 1.46911 4.37748 -0.076851 -0.076851 0.092879 -P 1.46911 4.37748 1.46911 -0.076851 0.092879 -0.076851 -P 4.37748 1.46911 1.46911 0.092879 -0.076851 -0.076851 -P 4.40545 4.40545 4.40545 -0.124096 -0.124096 -0.124096 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.76894984 stress="-11.53382 -0.59446 -0.59446 -0.59446 -11.53382 -0.59446 -0.59446 -0.59446 -11.53382" pbc="T T T" -In 11.67945 11.67945 8.83076 0.121183 0.121183 0.167191 -In 11.67945 8.83076 11.67945 0.121183 0.167191 0.121183 -In 8.83076 11.67945 11.67945 0.167191 0.121183 0.121183 -In -0.05284 8.78 5.93122 0.133903 0.093081 -0.017057 -In -0.05284 5.93122 8.78 0.133903 -0.017057 0.093081 -In 8.78 -0.05284 5.93122 0.093081 0.133903 -0.017057 -In 8.78 5.93122 -0.05284 0.093081 -0.017057 0.133903 -In 5.93122 -0.05284 8.78 -0.017057 0.133903 0.093081 -In 5.93122 8.78 -0.05284 -0.017057 0.093081 0.133903 -In 8.76733 5.76588 5.76588 -0.145502 0.232587 0.232587 -In 5.76588 8.76733 5.76588 0.232587 -0.145502 0.232587 -In 5.76588 5.76588 8.76733 0.232587 0.232587 -0.145502 -In 2.90672 8.81081 8.81081 -0.029204 0.081043 0.081043 -In 8.81081 2.90672 8.81081 0.081043 -0.029204 0.081043 -In 8.81081 8.81081 2.90672 0.081043 0.081043 -0.029204 -In 2.96018 11.69054 11.69054 -0.244866 0.140155 0.140155 -In 11.69054 2.96018 11.69054 0.140155 -0.244866 0.140155 -In 11.69054 11.69054 2.96018 0.140155 0.140155 -0.244866 -In 2.89687 -0.00355 5.87152 0.162033 0.02734 -0.17103 -In -0.00355 2.89687 5.87152 0.02734 0.162033 -0.17103 -In 2.89687 5.87152 -0.00355 0.162033 -0.17103 0.02734 -In -0.00355 5.87152 2.89687 0.02734 -0.17103 0.162033 -In 5.87152 2.89687 -0.00355 -0.17103 0.162033 0.02734 -In 5.87152 -0.00355 2.89687 -0.17103 0.02734 0.162033 -In 2.91436 5.8374 5.8374 -0.183034 0.208737 0.208737 -In 5.8374 2.91436 5.8374 0.208737 -0.183034 0.208737 -In 5.8374 5.8374 2.91436 0.208737 0.208737 -0.183034 -In 2.93366 2.93366 8.69094 -0.082223 -0.082223 -0.036333 -In 2.93366 8.69094 2.93366 -0.082223 -0.036333 -0.082223 -In 8.69094 2.93366 2.93366 -0.036333 -0.082223 -0.082223 -In 2.92564 2.92564 2.92564 0.210773 0.210773 0.210773 -P 8.68644 8.68644 8.68644 0.240713 0.240713 0.240713 -P 10.14003 10.14003 10.14003 0.064954 0.064954 0.064954 -P 10.12102 7.33342 7.33342 -0.268255 -0.100041 -0.100041 -P 7.33342 10.12102 7.33342 -0.100041 -0.268255 -0.100041 -P 7.33342 7.33342 10.12102 -0.100041 -0.100041 -0.268255 -P 1.44332 10.27262 7.34298 -0.017512 -0.246462 0.019175 -P 1.44332 7.34298 10.27262 -0.017512 0.019175 -0.246462 -P 10.27262 1.44332 7.34298 -0.246462 -0.017512 0.019175 -P 10.27262 7.34298 1.44332 -0.246462 0.019175 -0.017512 -P 7.34298 1.44332 10.27262 0.019175 -0.017512 -0.246462 -P 7.34298 10.27262 1.44332 0.019175 -0.246462 -0.017512 -P 10.24577 10.24577 4.44923 -0.061589 -0.061589 -0.246236 -P 10.24577 4.44923 10.24577 -0.061589 -0.246236 -0.061589 -P 4.44923 10.24577 10.24577 -0.246236 -0.061589 -0.061589 -P 7.34214 7.34214 4.3144 -0.261622 -0.261622 0.411001 -P 7.34214 4.3144 7.34214 -0.261622 0.411001 -0.261622 -P 4.3144 7.34214 7.34214 0.411001 -0.261622 -0.261622 -P 1.50212 1.50212 10.20914 -0.293988 -0.293988 0.280152 -P 1.50212 10.20914 1.50212 -0.293988 0.280152 -0.293988 -P 10.20914 1.50212 1.50212 0.280152 -0.293988 -0.293988 -P 1.39263 7.31319 4.44782 0.224682 -0.02734 -0.238024 -P 1.39263 4.44782 7.31319 0.224682 -0.238024 -0.02734 -P 7.31319 1.39263 4.44782 -0.02734 0.224682 -0.238024 -P 4.44782 1.39263 7.31319 -0.238024 0.224682 -0.02734 -P 7.31319 4.44782 1.39263 -0.02734 -0.238024 0.224682 -P 4.44782 7.31319 1.39263 -0.238024 -0.02734 0.224682 -P 10.25769 4.32922 4.32922 0.046837 0.149566 0.149566 -P 4.32922 10.25769 4.32922 0.149566 0.046837 0.149566 -P 4.32922 4.32922 10.25769 0.149566 0.149566 0.046837 -P 1.48375 1.48375 4.38078 -0.177633 -0.177633 0.203071 -P 1.48375 4.38078 1.48375 -0.177633 0.203071 -0.177633 -P 4.38078 1.48375 1.48375 0.203071 -0.177633 -0.177633 -P 4.4185 4.4185 4.4185 -0.269191 -0.269191 -0.269191 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.80721727 stress="-11.69981 -1.00518 -1.00518 -1.00518 -11.69981 -1.00518 -1.00518 -1.00518 -11.69981" pbc="T T T" -In 11.65432 11.65432 8.82155 0.075031 0.075031 0.115212 -In 11.65432 8.82155 11.65432 0.075031 0.115212 0.075031 -In 8.82155 11.65432 11.65432 0.115212 0.075031 0.075031 -In -0.02768 8.79007 5.9134 0.065174 0.065277 -0.039061 -In -0.02768 5.9134 8.79007 0.065174 -0.039061 0.065277 -In 8.79007 -0.02768 5.9134 0.065277 0.065174 -0.039061 -In 8.79007 5.9134 -0.02768 0.065277 -0.039061 0.065174 -In 5.9134 -0.02768 8.79007 -0.039061 0.065174 0.065277 -In 5.9134 8.79007 -0.02768 -0.039061 0.065277 0.065174 -In 8.77803 5.80051 5.80051 -0.051131 0.132351 0.132351 -In 5.80051 8.77803 5.80051 0.132351 -0.051131 0.132351 -In 5.80051 5.80051 8.77803 0.132351 0.132351 -0.051131 -In 2.91674 8.80334 8.80334 -0.015073 0.054843 0.054843 -In 8.80334 2.91674 8.80334 0.054843 -0.015073 0.054843 -In 8.80334 8.80334 2.91674 0.054843 0.054843 -0.015073 -In 2.94017 11.69398 11.69398 -0.169427 0.095843 0.095843 -In 11.69398 2.94017 11.69398 0.095843 -0.169427 0.095843 -In 11.69398 11.69398 2.94017 0.095843 0.095843 -0.169427 -In 2.9073 0.00174 5.86327 0.119555 0.009813 -0.120721 -In 0.00174 2.9073 5.86327 0.009813 0.119555 -0.120721 -In 2.9073 5.86327 0.00174 0.119555 -0.120721 0.009813 -In 0.00174 5.86327 2.9073 0.009813 -0.120721 0.119555 -In 5.86327 2.9073 0.00174 -0.120721 0.119555 0.009813 -In 5.86327 0.00174 2.9073 -0.120721 0.009813 0.119555 -In 2.92509 5.84728 5.84728 -0.127104 0.130543 0.130543 -In 5.84728 2.92509 5.84728 0.130543 -0.127104 0.130543 -In 5.84728 5.84728 2.92509 0.130543 0.130543 -0.127104 -In 2.92316 2.92316 8.71961 -0.052746 -0.052746 -0.016459 -In 2.92316 8.71961 2.92316 -0.052746 -0.016459 -0.052746 -In 8.71961 2.92316 2.92316 -0.016459 -0.052746 -0.052746 -In 2.92659 2.92659 2.92659 0.144837 0.144837 0.144837 -P 8.59445 8.59445 8.59445 0.759622 0.759622 0.759622 -P 10.09035 10.09035 10.09035 -0.032728 -0.032728 -0.032728 -P 10.15013 7.35032 7.35032 -0.175758 -0.264688 -0.264688 -P 7.35032 10.15013 7.35032 -0.264688 -0.175758 -0.264688 -P 7.35032 7.35032 10.15013 -0.264688 -0.264688 -0.175758 -P 1.45493 10.26995 7.34008 -0.011294 -0.180632 0.016545 -P 1.45493 7.34008 10.26995 -0.011294 0.016545 -0.180632 -P 10.26995 1.45493 7.34008 -0.180632 -0.011294 0.016545 -P 10.26995 7.34008 1.45493 -0.180632 0.016545 -0.011294 -P 7.34008 1.45493 10.26995 0.016545 -0.011294 -0.180632 -P 7.34008 10.26995 1.45493 0.016545 -0.180632 -0.011294 -P 10.24808 10.24808 4.43419 -0.045334 -0.045334 -0.162854 -P 10.24808 4.43419 10.24808 -0.045334 -0.162854 -0.045334 -P 4.43419 10.24808 10.24808 -0.162854 -0.045334 -0.045334 -P 7.33831 7.33831 4.34616 -0.170827 -0.170827 0.276294 -P 7.33831 4.34616 7.33831 -0.170827 0.276294 -0.170827 -P 4.34616 7.33831 7.33831 0.276294 -0.170827 -0.170827 -P 1.47176 1.47176 10.21204 -0.195228 -0.195228 0.197047 -P 1.47176 10.21204 1.47176 -0.195228 0.197047 -0.195228 -P 10.21204 1.47176 1.47176 0.197047 -0.195228 -0.195228 -P 1.41496 7.31309 4.43438 0.14834 -0.007632 -0.161582 -P 1.41496 4.43438 7.31309 0.14834 -0.161582 -0.007632 -P 7.31309 1.41496 4.43438 -0.007632 0.14834 -0.161582 -P 4.43438 1.41496 7.31309 -0.161582 0.14834 -0.007632 -P 7.31309 4.43438 1.41496 -0.007632 -0.161582 0.14834 -P 4.43438 7.31309 1.41496 -0.161582 -0.007632 0.14834 -P 10.25249 4.34662 4.34662 0.009624 0.099434 0.099434 -P 4.34662 10.25249 4.34662 0.099434 0.009624 0.099434 -P 4.34662 4.34662 10.25249 0.099434 0.099434 0.009624 -P 1.47488 1.47488 4.37878 -0.11631 -0.11631 0.137127 -P 1.47488 4.37878 1.47488 -0.11631 0.137127 -0.11631 -P 4.37878 1.47488 1.47488 0.137127 -0.11631 -0.11631 -P 4.41059 4.41059 4.41059 -0.182615 -0.182615 -0.182615 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.81970815 stress="-11.57893 -0.72743 -0.72743 -0.72743 -11.57893 -0.72743 -0.72743 -0.72743 -11.57893" pbc="T T T" -In 11.66807 11.66807 8.82659 0.097035 0.097035 0.149401 -In 11.66807 8.82659 11.66807 0.097035 0.149401 0.097035 -In 8.82659 11.66807 11.66807 0.149401 0.097035 0.097035 -In -0.04144 8.78456 5.92315 0.101568 0.083372 -0.02845 -In -0.04144 5.92315 8.78456 0.101568 -0.02845 0.083372 -In 8.78456 -0.04144 5.92315 0.083372 0.101568 -0.02845 -In 8.78456 5.92315 -0.04144 0.083372 -0.02845 0.101568 -In 5.92315 -0.04144 8.78456 -0.02845 0.101568 0.083372 -In 5.92315 8.78456 -0.04144 -0.02845 0.083372 0.101568 -In 8.77218 5.78157 5.78157 -0.099984 0.187086 0.187086 -In 5.78157 8.77218 5.78157 0.187086 -0.099984 0.187086 -In 5.78157 5.78157 8.77218 0.187086 0.187086 -0.099984 -In 2.91126 8.80743 8.80743 -0.023152 0.069257 0.069257 -In 8.80743 2.91126 8.80743 0.069257 -0.023152 0.069257 -In 8.80743 8.80743 2.91126 0.069257 0.069257 -0.023152 -In 2.95112 11.6921 11.6921 -0.212243 0.120201 0.120201 -In 11.6921 2.95112 11.6921 0.120201 -0.212243 0.120201 -In 11.6921 11.6921 2.95112 0.120201 0.120201 -0.212243 -In 2.9016 -0.00115 5.86778 0.143233 0.018278 -0.149241 -In -0.00115 2.9016 5.86778 0.018278 0.143233 -0.149241 -In 2.9016 5.86778 -0.00115 0.143233 -0.149241 0.018278 -In -0.00115 5.86778 2.9016 0.018278 -0.149241 0.143233 -In 5.86778 2.9016 -0.00115 -0.149241 0.143233 0.018278 -In 5.86778 -0.00115 2.9016 -0.149241 0.018278 0.143233 -In 2.91922 5.84187 5.84187 -0.156983 0.173171 0.173171 -In 5.84187 2.91922 5.84187 0.173171 -0.156983 0.173171 -In 5.84187 5.84187 2.91922 0.173171 0.173171 -0.156983 -In 2.9289 2.9289 8.70393 -0.068159 -0.068159 -0.023198 -In 2.9289 8.70393 2.9289 -0.068159 -0.023198 -0.068159 -In 8.70393 2.9289 2.9289 -0.023198 -0.068159 -0.068159 -In 2.92607 2.92607 2.92607 0.181153 0.181153 0.181153 -P 8.64477 8.64477 8.64477 0.5028 0.5028 0.5028 -P 10.11752 10.11752 10.11752 0.026253 0.026253 0.026253 -P 10.13421 7.34108 7.34108 -0.232295 -0.189165 -0.189165 -P 7.34108 10.13421 7.34108 -0.189165 -0.232295 -0.189165 -P 7.34108 7.34108 10.13421 -0.189165 -0.189165 -0.232295 -P 1.44858 10.27141 7.34167 -0.014154 -0.2177 0.017367 -P 1.44858 7.34167 10.27141 -0.014154 0.017367 -0.2177 -P 10.27141 1.44858 7.34167 -0.2177 -0.014154 0.017367 -P 10.27141 7.34167 1.44858 -0.2177 0.017367 -0.014154 -P 7.34167 1.44858 10.27141 0.017367 -0.014154 -0.2177 -P 7.34167 10.27141 1.44858 0.017367 -0.2177 -0.014154 -P 10.24682 10.24682 4.44242 -0.054713 -0.054713 -0.207844 -P 10.24682 4.44242 10.24682 -0.054713 -0.207844 -0.054713 -P 4.44242 10.24682 10.24682 -0.207844 -0.054713 -0.054713 -P 7.34041 7.34041 4.32879 -0.220072 -0.220072 0.350097 -P 7.34041 4.32879 7.34041 -0.220072 0.350097 -0.220072 -P 4.32879 7.34041 7.34041 0.350097 -0.220072 -0.220072 -P 1.48837 1.48837 10.21045 -0.248302 -0.248302 0.241853 -P 1.48837 10.21045 1.48837 -0.248302 0.241853 -0.248302 -P 10.21045 1.48837 1.48837 0.241853 -0.248302 -0.248302 -P 1.40274 7.31314 4.44173 0.189204 -0.018768 -0.202031 -P 1.40274 4.44173 7.31314 0.189204 -0.202031 -0.018768 -P 7.31314 1.40274 4.44173 -0.018768 0.189204 -0.202031 -P 4.44173 1.40274 7.31314 -0.202031 0.189204 -0.018768 -P 7.31314 4.44173 1.40274 -0.018768 -0.202031 0.189204 -P 4.44173 7.31314 1.40274 -0.202031 -0.018768 0.189204 -P 10.25533 4.3371 4.3371 0.028193 0.127013 0.127013 -P 4.3371 10.25533 4.3371 0.127013 0.028193 0.127013 -P 4.3371 4.3371 10.25533 0.127013 0.127013 0.028193 -P 1.47973 1.47973 4.37987 -0.149444 -0.149444 0.173403 -P 1.47973 4.37987 1.47973 -0.149444 0.173403 -0.149444 -P 4.37987 1.47973 1.47973 0.173403 -0.149444 -0.149444 -P 4.41492 4.41492 4.41492 -0.230625 -0.230625 -0.230625 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82363845 stress="-11.61513 -0.85297 -0.85297 -0.85297 -11.61513 -0.85297 -0.85297 -0.85297 -11.61513" pbc="T T T" -In 11.6613 11.6613 8.82411 0.085189 0.085189 0.13423 -In 11.6613 8.82411 11.6613 0.085189 0.13423 0.085189 -In 8.82411 11.6613 11.6613 0.13423 0.085189 0.085189 -In -0.03467 8.78727 5.91835 0.082792 0.075212 -0.034418 -In -0.03467 5.91835 8.78727 0.082792 -0.034418 0.075212 -In 8.78727 -0.03467 5.91835 0.075212 0.082792 -0.034418 -In 8.78727 5.91835 -0.03467 0.075212 -0.034418 0.082792 -In 5.91835 -0.03467 8.78727 -0.034418 0.082792 0.075212 -In 5.91835 8.78727 -0.03467 -0.034418 0.075212 0.082792 -In 8.77506 5.7909 5.7909 -0.074345 0.159706 0.159706 -In 5.7909 8.77506 5.7909 0.159706 -0.074345 0.159706 -In 5.7909 5.7909 8.77506 0.159706 0.159706 -0.074345 -In 2.91396 8.80541 8.80541 -0.019108 0.06218 0.06218 -In 8.80541 2.91396 8.80541 0.06218 -0.019108 0.06218 -In 8.80541 8.80541 2.91396 0.06218 0.06218 -0.019108 -In 2.94573 11.69302 11.69302 -0.191587 0.108283 0.108283 -In 11.69302 2.94573 11.69302 0.108283 -0.191587 0.108283 -In 11.69302 11.69302 2.94573 0.108283 0.108283 -0.191587 -In 2.90441 0.00028 5.86556 0.131995 0.013767 -0.135605 -In 0.00028 2.90441 5.86556 0.013767 0.131995 -0.135605 -In 2.90441 5.86556 0.00028 0.131995 -0.135605 0.013767 -In 0.00028 5.86556 2.90441 0.013767 -0.135605 0.131995 -In 5.86556 2.90441 0.00028 -0.135605 0.131995 0.013767 -In 5.86556 0.00028 2.90441 -0.135605 0.013767 0.131995 -In 2.92211 5.84453 5.84453 -0.142073 0.152042 0.152042 -In 5.84453 2.92211 5.84453 0.152042 -0.142073 0.152042 -In 5.84453 5.84453 2.92211 0.152042 0.152042 -0.142073 -In 2.92607 2.92607 8.71165 -0.060224 -0.060224 -0.018583 -In 2.92607 8.71165 2.92607 -0.060224 -0.018583 -0.060224 -In 8.71165 2.92607 2.92607 -0.018583 -0.060224 -0.060224 -In 2.92632 2.92632 2.92632 0.16332 0.16332 0.16332 -P 8.61999 8.61999 8.61999 0.644886 0.644886 0.644886 -P 10.10414 10.10414 10.10414 -0.001682 -0.001682 -0.001682 -P 10.14205 7.34563 7.34563 -0.205328 -0.233524 -0.233524 -P 7.34563 10.14205 7.34563 -0.233524 -0.205328 -0.233524 -P 7.34563 7.34563 10.14205 -0.233524 -0.233524 -0.205328 -P 1.45171 10.27069 7.34089 -0.012671 -0.200003 0.016891 -P 1.45171 7.34089 10.27069 -0.012671 0.016891 -0.200003 -P 10.27069 1.45171 7.34089 -0.200003 -0.012671 0.016891 -P 10.27069 7.34089 1.45171 -0.200003 0.016891 -0.012671 -P 7.34089 1.45171 10.27069 0.016891 -0.012671 -0.200003 -P 7.34089 10.27069 1.45171 0.016891 -0.200003 -0.012671 -P 10.24744 10.24744 4.43836 -0.050224 -0.050224 -0.185475 -P 10.24744 4.43836 10.24744 -0.050224 -0.185475 -0.050224 -P 4.43836 10.24744 10.24744 -0.185475 -0.050224 -0.050224 -P 7.33937 7.33937 4.33734 -0.195721 -0.195721 0.313676 -P 7.33937 4.33734 7.33937 -0.195721 0.313676 -0.195721 -P 4.33734 7.33937 7.33937 0.313676 -0.195721 -0.195721 -P 1.48019 1.48019 10.21123 -0.221977 -0.221977 0.219691 -P 1.48019 10.21123 1.48019 -0.221977 0.219691 -0.221977 -P 10.21123 1.48019 1.48019 0.219691 -0.221977 -0.221977 -P 1.40876 7.31312 4.43811 0.168865 -0.01335 -0.181676 -P 1.40876 4.43811 7.31312 0.168865 -0.181676 -0.01335 -P 7.31312 1.40876 4.43811 -0.01335 0.168865 -0.181676 -P 4.43811 1.40876 7.31312 -0.181676 0.168865 -0.01335 -P 7.31312 4.43811 1.40876 -0.01335 -0.181676 0.168865 -P 4.43811 7.31312 1.40876 -0.181676 -0.01335 0.168865 -P 10.25393 4.34179 4.34179 0.01828 0.113292 0.113292 -P 4.34179 10.25393 4.34179 0.113292 0.01828 0.113292 -P 4.34179 4.34179 10.25393 0.113292 0.113292 0.01828 -P 1.47734 1.47734 4.37933 -0.133023 -0.133023 0.155656 -P 1.47734 4.37933 1.47734 -0.133023 0.155656 -0.133023 -P 4.37933 1.47734 1.47734 0.155656 -0.133023 -0.133023 -P 4.41279 4.41279 4.41279 -0.207151 -0.207151 -0.207151 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.8238835 stress="-11.60588 -0.85014 -0.85014 -0.85014 -11.60588 -0.85014 -0.85014 -0.85014 -11.60588" pbc="T T T" -In 11.66142 11.66142 8.82416 0.085306 0.085306 0.134465 -In 11.66142 8.82416 11.66142 0.085306 0.134465 0.085306 -In 8.82416 11.66142 11.66142 0.134465 0.085306 0.085306 -In -0.03478 8.78723 5.91843 0.08311 0.075344 -0.034372 -In -0.03478 5.91843 8.78723 0.08311 -0.034372 0.075344 -In 8.78723 -0.03478 5.91843 0.075344 0.08311 -0.034372 -In 8.78723 5.91843 -0.03478 0.075344 -0.034372 0.08311 -In 5.91843 -0.03478 8.78723 -0.034372 0.08311 0.075344 -In 5.91843 8.78723 -0.03478 -0.034372 0.075344 0.08311 -In 8.77501 5.79073 5.79073 -0.074749 0.160172 0.160172 -In 5.79073 8.77501 5.79073 0.160172 -0.074749 0.160172 -In 5.79073 5.79073 8.77501 0.160172 0.160172 -0.074749 -In 2.91391 8.80545 8.80545 -0.019109 0.062219 0.062219 -In 8.80545 2.91391 8.80545 0.062219 -0.019109 0.062219 -In 8.80545 8.80545 2.91391 0.062219 0.062219 -0.019109 -In 2.94582 11.69301 11.69301 -0.191937 0.108464 0.108464 -In 11.69301 2.94582 11.69301 0.108464 -0.191937 0.108464 -In 11.69301 11.69301 2.94582 0.108464 0.108464 -0.191937 -In 2.90436 0.00025 5.86559 0.132168 0.013821 -0.135812 -In 0.00025 2.90436 5.86559 0.013821 0.132168 -0.135812 -In 2.90436 5.86559 0.00025 0.132168 -0.135812 0.013821 -In 0.00025 5.86559 2.90436 0.013821 -0.135812 0.132168 -In 5.86559 2.90436 0.00025 -0.135812 0.132168 0.013821 -In 5.86559 0.00025 2.90436 -0.135812 0.013821 0.132168 -In 2.92206 5.84449 5.84449 -0.142242 0.152372 0.152372 -In 5.84449 2.92206 5.84449 0.152372 -0.142242 0.152372 -In 5.84449 5.84449 2.92206 0.152372 0.152372 -0.142242 -In 2.92612 2.92612 8.71152 -0.060379 -0.060379 -0.018533 -In 2.92612 8.71152 2.92612 -0.060379 -0.018533 -0.060379 -In 8.71152 2.92612 2.92612 -0.018533 -0.060379 -0.060379 -In 2.92632 2.92632 2.92632 0.163593 0.163593 0.163593 -P 8.62044 8.62044 8.62044 0.642456 0.642456 0.642456 -P 10.10438 10.10438 10.10438 -0.001114 -0.001114 -0.001114 -P 10.1419 7.34554 7.34554 -0.205769 -0.232759 -0.232759 -P 7.34554 10.1419 7.34554 -0.232759 -0.205769 -0.232759 -P 7.34554 7.34554 10.1419 -0.232759 -0.232759 -0.205769 -P 1.45165 10.2707 7.3409 -0.01268 -0.200242 0.016884 -P 1.45165 7.3409 10.2707 -0.01268 0.016884 -0.200242 -P 10.2707 1.45165 7.3409 -0.200242 -0.01268 0.016884 -P 10.2707 7.3409 1.45165 -0.200242 0.016884 -0.01268 -P 7.3409 1.45165 10.2707 0.016884 -0.01268 -0.200242 -P 7.3409 10.2707 1.45165 0.016884 -0.200242 -0.01268 -P 10.24742 10.24742 4.43843 -0.050274 -0.050274 -0.185846 -P 10.24742 4.43843 10.24742 -0.050274 -0.185846 -0.050274 -P 4.43843 10.24742 10.24742 -0.185846 -0.050274 -0.050274 -P 7.33939 7.33939 4.3372 -0.196075 -0.196075 0.314207 -P 7.33939 4.3372 7.33939 -0.196075 0.314207 -0.196075 -P 4.3372 7.33939 7.33939 0.314207 -0.196075 -0.196075 -P 1.48033 1.48033 10.21123 -0.22236 -0.22236 0.220017 -P 1.48033 10.21123 1.48033 -0.22236 0.220017 -0.22236 -P 10.21123 1.48033 1.48033 0.220017 -0.22236 -0.22236 -P 1.40866 7.31312 4.43817 0.169158 -0.013429 -0.181991 -P 1.40866 4.43817 7.31312 0.169158 -0.181991 -0.013429 -P 7.31312 1.40866 4.43817 -0.013429 0.169158 -0.181991 -P 4.43817 1.40866 7.31312 -0.181991 0.169158 -0.013429 -P 7.31312 4.43817 1.40866 -0.013429 -0.181991 0.169158 -P 4.43817 7.31312 1.40866 -0.181991 -0.013429 0.169158 -P 10.25395 4.34171 4.34171 0.018388 0.113506 0.113506 -P 4.34171 10.25395 4.34171 0.113506 0.018388 0.113506 -P 4.34171 4.34171 10.25395 0.113506 0.113506 0.018388 -P 1.47738 1.47738 4.37935 -0.13327 -0.13327 0.155895 -P 1.47738 4.37935 1.47738 -0.13327 0.155895 -0.13327 -P 4.37935 1.47738 1.47738 0.155895 -0.13327 -0.13327 -P 4.41282 4.41282 4.41282 -0.207486 -0.207486 -0.207486 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82458263 stress="-11.6039 -0.84117 -0.84117 -0.84117 -11.6039 -0.84117 -0.84117 -0.84117 -11.6039" pbc="T T T" -In 11.66179 11.66179 8.8243 0.085892 0.085892 0.135223 -In 11.66179 8.8243 11.66179 0.085892 0.135223 0.085892 -In 8.8243 11.66179 11.66179 0.135223 0.085892 0.085892 -In -0.03514 8.78709 5.91869 0.083879 0.075628 -0.03407 -In -0.03514 5.91869 8.78709 0.083879 -0.03407 0.075628 -In 8.78709 -0.03514 5.91869 0.075628 0.083879 -0.03407 -In 8.78709 5.91869 -0.03514 0.075628 -0.03407 0.083879 -In 5.91869 -0.03514 8.78709 -0.03407 0.083879 0.075628 -In 5.91869 8.78709 -0.03514 -0.03407 0.075628 0.083879 -In 8.77485 5.79025 5.79025 -0.076096 0.161378 0.161378 -In 5.79025 8.77485 5.79025 0.161378 -0.076096 0.161378 -In 5.79025 5.79025 8.77485 0.161378 0.161378 -0.076096 -In 2.91376 8.80556 8.80556 -0.01922 0.062435 0.062435 -In 8.80556 2.91376 8.80556 0.062435 -0.01922 0.062435 -In 8.80556 8.80556 2.91376 0.062435 0.062435 -0.01922 -In 2.94609 11.69297 11.69297 -0.192803 0.109005 0.109005 -In 11.69297 2.94609 11.69297 0.109005 -0.192803 0.109005 -In 11.69297 11.69297 2.94609 0.109005 0.109005 -0.192803 -In 2.90422 0.00018 5.8657 0.132618 0.013933 -0.136363 -In 0.00018 2.90422 5.8657 0.013933 0.132618 -0.136363 -In 2.90422 5.8657 0.00018 0.132618 -0.136363 0.013933 -In 0.00018 5.8657 2.90422 0.013933 -0.136363 0.132618 -In 5.8657 2.90422 0.00018 -0.136363 0.132618 0.013933 -In 5.8657 0.00018 2.90422 -0.136363 0.013933 0.132618 -In 2.92189 5.84436 5.84436 -0.142862 0.153267 0.153267 -In 5.84436 2.92189 5.84436 0.153267 -0.142862 0.153267 -In 5.84436 5.84436 2.92189 0.153267 0.153267 -0.142862 -In 2.92627 2.92627 8.7111 -0.060747 -0.060747 -0.018576 -In 2.92627 8.7111 2.92627 -0.060747 -0.018576 -0.060747 -In 8.7111 2.92627 2.92627 -0.018576 -0.060747 -0.060747 -In 2.92632 2.92632 2.92632 0.164325 0.164325 0.164325 -P 8.62181 8.62181 8.62181 0.6351 0.6351 0.6351 -P 10.10509 10.10509 10.10509 0.000505 0.000505 0.000505 -P 10.14147 7.34528 7.34528 -0.207011 -0.230438 -0.230438 -P 7.34528 10.14147 7.34528 -0.230438 -0.207011 -0.230438 -P 7.34528 7.34528 10.14147 -0.230438 -0.230438 -0.207011 -P 1.45148 10.27072 7.34094 -0.012708 -0.200975 0.016853 -P 1.45148 7.34094 10.27072 -0.012708 0.016853 -0.200975 -P 10.27072 1.45148 7.34094 -0.200975 -0.012708 0.016853 -P 10.27072 7.34094 1.45148 -0.200975 0.016853 -0.012708 -P 7.34094 1.45148 10.27072 0.016853 -0.012708 -0.200975 -P 7.34094 10.27072 1.45148 0.016853 -0.200975 -0.012708 -P 10.24739 10.24739 4.43863 -0.050391 -0.050391 -0.18696 -P 10.24739 4.43863 10.24739 -0.050391 -0.18696 -0.050391 -P 4.43863 10.24739 10.24739 -0.18696 -0.050391 -0.050391 -P 7.33943 7.33943 4.33677 -0.19711 -0.19711 0.315849 -P 7.33943 4.33677 7.33943 -0.19711 0.315849 -0.19711 -P 4.33677 7.33943 7.33943 0.315849 -0.19711 -0.19711 -P 1.48074 1.48074 10.2112 -0.223509 -0.223509 0.22105 -P 1.48074 10.2112 1.48074 -0.223509 0.22105 -0.223509 -P 10.2112 1.48074 1.48074 0.22105 -0.223509 -0.223509 -P 1.40835 7.31312 4.43835 0.170047 -0.013622 -0.182913 -P 1.40835 4.43835 7.31312 0.170047 -0.182913 -0.013622 -P 7.31312 1.40835 4.43835 -0.013622 0.170047 -0.182913 -P 4.43835 1.40835 7.31312 -0.182913 0.170047 -0.013622 -P 7.31312 4.43835 1.40835 -0.013622 -0.182913 0.170047 -P 4.43835 7.31312 1.40835 -0.182913 -0.013622 0.170047 -P 10.25403 4.34147 4.34147 0.018801 0.114162 0.114162 -P 4.34147 10.25403 4.34147 0.114162 0.018801 0.114162 -P 4.34147 4.34147 10.25403 0.114162 0.114162 0.018801 -P 1.4775 1.4775 4.37939 -0.133986 -0.133986 0.156627 -P 1.4775 4.37939 1.4775 -0.133986 0.156627 -0.133986 -P 4.37939 1.4775 1.4775 0.156627 -0.133986 -0.133986 -P 4.41292 4.41292 4.41292 -0.20848 -0.20848 -0.20848 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.60855059 stress="-14.43028 -1.83975 -1.83975 -1.83975 -14.43028 -1.83975 -1.83975 -1.83975 -14.43028" pbc="T T T" -In 11.58155 11.58155 8.78613 0.009859 0.009859 0.025773 -In 11.58155 8.78613 11.58155 0.009859 0.025773 0.009859 -In 8.78613 11.58155 11.58155 0.025773 0.009859 0.009859 -In 0.0369 8.81302 5.8673 -0.019825 0.018447 -0.002808 -In 0.0369 5.8673 8.81302 -0.019825 -0.002808 0.018447 -In 8.81302 0.0369 5.8673 0.018447 -0.019825 -0.002808 -In 8.81302 5.8673 0.0369 0.018447 -0.002808 -0.019825 -In 5.8673 0.0369 8.81302 -0.002808 -0.019825 0.018447 -In 5.8673 8.81302 0.0369 -0.002808 0.018447 -0.019825 -In 8.80974 5.90015 5.90015 -0.016847 -0.046217 -0.046217 -In 5.90015 8.80974 5.90015 -0.046217 -0.016847 -0.046217 -In 5.90015 5.90015 8.80974 -0.046217 -0.046217 -0.016847 -In 2.93727 8.78274 8.78274 0.023831 0.013391 0.013391 -In 8.78274 2.93727 8.78274 0.013391 0.023831 0.013391 -In 8.78274 8.78274 2.93727 0.013391 0.013391 0.023831 -In 2.90089 11.69944 11.69944 0.018021 0.022313 0.022313 -In 11.69944 2.90089 11.69944 0.022313 0.018021 0.022313 -In 11.69944 11.69944 2.90089 0.022313 0.022313 0.018021 -In 2.93475 0.01001 5.85141 -0.007218 -0.016531 -0.042886 -In 0.01001 2.93475 5.85141 -0.016531 -0.007218 -0.042886 -In 2.93475 5.85141 0.01001 -0.007218 -0.042886 -0.016531 -In 0.01001 5.85141 2.93475 -0.016531 -0.042886 -0.007218 -In 5.85141 2.93475 0.01001 -0.042886 -0.007218 -0.016531 -In 5.85141 0.01001 2.93475 -0.042886 -0.016531 -0.007218 -In 2.93517 5.86159 5.86159 0.071082 0.046302 0.046302 -In 5.86159 2.93517 5.86159 0.046302 0.071082 0.046302 -In 5.86159 5.86159 2.93517 0.046302 0.046302 0.071082 -In 2.89237 2.89237 8.79099 0.065963 0.065963 0.066203 -In 2.89237 8.79099 2.89237 0.065963 0.066203 0.065963 -In 8.79099 2.89237 2.89237 0.066203 0.065963 0.065963 -In 2.92738 2.92738 2.92738 0.023211 0.023211 0.023211 -P 8.36725 8.36725 8.36725 0.0459 0.0459 0.0459 -P 9.95075 9.95075 9.95075 0.045116 0.045116 0.045116 -P 10.25366 7.39942 7.39942 -0.088454 -0.01039 -0.01039 -P 7.39942 10.25366 7.39942 -0.01039 -0.088454 -0.01039 -P 7.39942 7.39942 10.25366 -0.01039 -0.01039 -0.088454 -P 1.48333 10.26401 7.33036 -0.000167 -0.006326 0.014552 -P 1.48333 7.33036 10.26401 -0.000167 0.014552 -0.006326 -P 10.26401 1.48333 7.33036 -0.006326 -0.000167 0.014552 -P 10.26401 7.33036 1.48333 -0.006326 0.014552 -0.000167 -P 7.33036 1.48333 10.26401 0.014552 -0.000167 -0.006326 -P 7.33036 10.26401 1.48333 0.014552 -0.006326 -0.000167 -P 10.25055 10.25055 4.40286 0.000454 0.000454 -0.015217 -P 10.25055 4.40286 10.25055 0.000454 -0.015217 0.000454 -P 4.40286 10.25055 10.25055 -0.015217 0.000454 0.000454 -P 7.33071 7.33071 4.41511 -0.027947 -0.027947 -0.013975 -P 7.33071 4.41511 7.33071 -0.027947 -0.013975 -0.027947 -P 4.41511 7.33071 7.33071 -0.013975 -0.027947 -0.027947 -P 1.39098 1.39098 10.21522 0.037859 0.037859 0.005586 -P 1.39098 10.21522 1.39098 0.037859 0.005586 0.037859 -P 10.21522 1.39098 1.39098 0.005586 0.037859 0.037859 -P 1.46225 7.31869 4.3963 0.033204 0.005695 0.025642 -P 1.46225 4.3963 7.31869 0.033204 0.025642 0.005695 -P 7.31869 1.46225 4.3963 0.005695 0.033204 0.025642 -P 4.3963 1.46225 7.31869 0.025642 0.033204 0.005695 -P 7.31869 4.3963 1.46225 0.005695 0.025642 0.033204 -P 4.3963 7.31869 1.46225 0.025642 0.005695 0.033204 -P 10.2401 4.40049 4.40049 -0.058338 -0.092759 -0.092759 -P 4.40049 10.2401 4.40049 -0.092759 -0.058338 -0.092759 -P 4.40049 4.40049 10.2401 -0.092759 -0.092759 -0.058338 -P 1.46172 1.46172 4.38393 -0.044307 -0.044307 -0.05376 -P 1.46172 4.38393 1.46172 -0.044307 -0.05376 -0.044307 -P 4.38393 1.46172 1.46172 -0.05376 -0.044307 -0.044307 -P 4.39648 4.39648 4.39648 -0.030731 -0.030731 -0.030731 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82580969 stress="-11.59861 -0.822 -0.822 -0.822 -11.59861 -0.822 -0.822 -0.822 -11.59861" pbc="T T T" -In 11.66252 11.66252 8.82459 0.086647 0.086647 0.136463 -In 11.66252 8.82459 11.66252 0.086647 0.136463 0.086647 -In 8.82459 11.66252 11.66252 0.136463 0.086647 0.086647 -In -0.03584 8.78681 5.91919 0.085785 0.076302 -0.03374 -In -0.03584 5.91919 8.78681 0.085785 -0.03374 0.076302 -In 8.78681 -0.03584 5.91919 0.076302 0.085785 -0.03374 -In 8.78681 5.91919 -0.03584 0.076302 -0.03374 0.085785 -In 5.91919 -0.03584 8.78681 -0.03374 0.085785 0.076302 -In 5.91919 8.78681 -0.03584 -0.03374 0.076302 0.085785 -In 8.77453 5.78929 5.78929 -0.078673 0.164271 0.164271 -In 5.78929 8.77453 5.78929 0.164271 -0.078673 0.164271 -In 5.78929 5.78929 8.77453 0.164271 0.164271 -0.078673 -In 2.91347 8.80579 8.80579 -0.019254 0.062692 0.062692 -In 8.80579 2.91347 8.80579 0.062692 -0.019254 0.062692 -In 8.80579 8.80579 2.91347 0.062692 0.062692 -0.019254 -In 2.94663 11.69289 11.69289 -0.194899 0.110126 0.110126 -In 11.69289 2.94663 11.69289 0.110126 -0.194899 0.110126 -In 11.69289 11.69289 2.94663 0.110126 0.110126 -0.194899 -In 2.90395 3.0e-5 5.86591 0.133679 0.014241 -0.137631 -In 3.0e-5 2.90395 5.86591 0.014241 0.133679 -0.137631 -In 2.90395 5.86591 3.0e-5 0.133679 -0.137631 0.014241 -In 3.0e-5 5.86591 2.90395 0.014241 -0.137631 0.133679 -In 5.86591 2.90395 3.0e-5 -0.137631 0.133679 0.014241 -In 5.86591 3.0e-5 2.90395 -0.137631 0.014241 0.133679 -In 2.92156 5.84411 5.84411 -0.143916 0.155246 0.155246 -In 5.84411 2.92156 5.84411 0.155246 -0.143916 0.155246 -In 5.84411 5.84411 2.92156 0.155246 0.155246 -0.143916 -In 2.92656 2.92656 8.71028 -0.061653 -0.061653 -0.018341 -In 2.92656 8.71028 2.92656 -0.061653 -0.018341 -0.061653 -In 8.71028 2.92656 2.92656 -0.018341 -0.061653 -0.061653 -In 2.92633 2.92633 2.92633 0.165803 0.165803 0.165803 -P 8.62456 8.62456 8.62456 0.620034 0.620034 0.620034 -P 10.10651 10.10651 10.10651 0.003849 0.003849 0.003849 -P 10.1406 7.34476 7.34476 -0.20953 -0.225603 -0.225603 -P 7.34476 10.1406 7.34476 -0.225603 -0.20953 -0.225603 -P 7.34476 7.34476 10.1406 -0.225603 -0.225603 -0.20953 -P 1.45115 10.27077 7.34103 -0.012763 -0.202394 0.016817 -P 1.45115 7.34103 10.27077 -0.012763 0.016817 -0.202394 -P 10.27077 1.45115 7.34103 -0.202394 -0.012763 0.016817 -P 10.27077 7.34103 1.45115 -0.202394 0.016817 -0.012763 -P 7.34103 1.45115 10.27077 0.016817 -0.012763 -0.202394 -P 7.34103 10.27077 1.45115 0.016817 -0.202394 -0.012763 -P 10.24731 10.24731 4.43903 -0.050651 -0.050651 -0.189174 -P 10.24731 4.43903 10.24731 -0.050651 -0.189174 -0.050651 -P 4.43903 10.24731 10.24731 -0.189174 -0.050651 -0.050651 -P 7.3395 7.3395 4.33592 -0.199234 -0.199234 0.319063 -P 7.3395 4.33592 7.3395 -0.199234 0.319063 -0.199234 -P 4.33592 7.3395 7.3395 0.319063 -0.199234 -0.199234 -P 1.48158 1.48158 10.21116 -0.225859 -0.225859 0.222983 -P 1.48158 10.21116 1.48158 -0.225859 0.222983 -0.225859 -P 10.21116 1.48158 1.48158 0.222983 -0.225859 -0.225859 -P 1.40774 7.31312 4.4387 0.171854 -0.014092 -0.184802 -P 1.40774 4.4387 7.31312 0.171854 -0.184802 -0.014092 -P 7.31312 1.40774 4.4387 -0.014092 0.171854 -0.184802 -P 4.4387 1.40774 7.31312 -0.184802 0.171854 -0.014092 -P 7.31312 4.4387 1.40774 -0.014092 -0.184802 0.171854 -P 4.4387 7.31312 1.40774 -0.184802 -0.014092 0.171854 -P 10.25418 4.34099 4.34099 0.019485 0.115484 0.115484 -P 4.34099 10.25418 4.34099 0.115484 0.019485 0.115484 -P 4.34099 4.34099 10.25418 0.115484 0.115484 0.019485 -P 1.47773 1.47773 4.37947 -0.135466 -0.135466 0.158077 -P 1.47773 4.37947 1.47773 -0.135466 0.158077 -0.135466 -P 4.37947 1.47773 1.47773 0.158077 -0.135466 -0.135466 -P 4.41311 4.41311 4.41311 -0.210477 -0.210477 -0.210477 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82756349 stress="-11.59414 -0.78597 -0.78597 -0.78597 -11.59414 -0.78597 -0.78597 -0.78597 -11.59414" pbc="T T T" -In 11.66399 11.66399 8.82516 0.088929 0.088929 0.139233 -In 11.66399 8.82516 11.66399 0.088929 0.139233 0.088929 -In 8.82516 11.66399 11.66399 0.139233 0.088929 0.088929 -In -0.03725 8.78626 5.9202 0.089063 0.077449 -0.032612 -In -0.03725 5.9202 8.78626 0.089063 -0.032612 0.077449 -In 8.78626 -0.03725 5.9202 0.077449 0.089063 -0.032612 -In 8.78626 5.9202 -0.03725 0.077449 -0.032612 0.089063 -In 5.9202 -0.03725 8.78626 -0.032612 0.089063 0.077449 -In 5.9202 8.78626 -0.03725 -0.032612 0.077449 0.089063 -In 8.77389 5.78736 5.78736 -0.08415 0.169302 0.169302 -In 5.78736 8.77389 5.78736 0.169302 -0.08415 0.169302 -In 5.78736 5.78736 8.77389 0.169302 0.169302 -0.08415 -In 2.91289 8.80624 8.80624 -0.019568 0.063415 0.063415 -In 8.80624 2.91289 8.80624 0.063415 -0.019568 0.063415 -In 8.80624 8.80624 2.91289 0.063415 0.063415 -0.019568 -In 2.94771 11.69273 11.69273 -0.198385 0.112278 0.112278 -In 11.69273 2.94771 11.69273 0.112278 -0.198385 0.112278 -In 11.69273 11.69273 2.94771 0.112278 0.112278 -0.198385 -In 2.90339 -0.00027 5.86634 0.135518 0.014807 -0.139852 -In -0.00027 2.90339 5.86634 0.014807 0.135518 -0.139852 -In 2.90339 5.86634 -0.00027 0.135518 -0.139852 0.014807 -In -0.00027 5.86634 2.90339 0.014807 -0.139852 0.135518 -In 5.86634 2.90339 -0.00027 -0.139852 0.135518 0.014807 -In 5.86634 -0.00027 2.90339 -0.139852 0.014807 0.135518 -In 2.9209 5.84359 5.84359 -0.146373 0.158907 0.158907 -In 5.84359 2.9209 5.84359 0.158907 -0.146373 0.158907 -In 5.84359 5.84359 2.9209 0.158907 0.158907 -0.146373 -In 2.92714 2.92714 8.70863 -0.063269 -0.063269 -0.018487 -In 2.92714 8.70863 2.92714 -0.063269 -0.018487 -0.063269 -In 8.70863 2.92714 2.92714 -0.018487 -0.063269 -0.063269 -In 2.92633 2.92633 2.92633 0.168776 0.168776 0.168776 -P 8.63004 8.63004 8.63004 0.589066 0.589066 0.589066 -P 10.10935 10.10935 10.10935 0.010418 0.010418 0.010418 -P 10.13887 7.34371 7.34371 -0.21439 -0.215535 -0.215535 -P 7.34371 10.13887 7.34371 -0.215535 -0.21439 -0.215535 -P 7.34371 7.34371 10.13887 -0.215535 -0.215535 -0.21439 -P 1.45048 10.27085 7.3412 -0.012857 -0.205182 0.016772 -P 1.45048 7.3412 10.27085 -0.012857 0.016772 -0.205182 -P 10.27085 1.45048 7.3412 -0.205182 -0.012857 0.016772 -P 10.27085 7.3412 1.45048 -0.205182 0.016772 -0.012857 -P 7.3412 1.45048 10.27085 0.016772 -0.012857 -0.205182 -P 7.3412 10.27085 1.45048 0.016772 -0.205182 -0.012857 -P 10.24716 10.24716 4.43983 -0.05114 -0.05114 -0.193598 -P 10.24716 4.43983 10.24716 -0.05114 -0.193598 -0.05114 -P 4.43983 10.24716 10.24716 -0.193598 -0.05114 -0.05114 -P 7.33965 7.33965 4.33421 -0.203445 -0.203445 0.325528 -P 7.33965 4.33421 7.33965 -0.203445 0.325528 -0.203445 -P 4.33421 7.33965 7.33965 0.325528 -0.203445 -0.203445 -P 1.48324 1.48324 10.21107 -0.230516 -0.230516 0.22695 -P 1.48324 10.21107 1.48324 -0.230516 0.22695 -0.230516 -P 10.21107 1.48324 1.48324 0.22695 -0.230516 -0.230516 -P 1.40652 7.31312 4.43941 0.17548 -0.014971 -0.188571 -P 1.40652 4.43941 7.31312 0.17548 -0.188571 -0.014971 -P 7.31312 1.40652 4.43941 -0.014971 0.17548 -0.188571 -P 4.43941 1.40652 7.31312 -0.188571 0.17548 -0.014971 -P 7.31312 4.43941 1.40652 -0.014971 -0.188571 0.17548 -P 4.43941 7.31312 1.40652 -0.188571 -0.014971 0.17548 -P 10.25449 4.34003 4.34003 0.020974 0.118146 0.118146 -P 4.34003 10.25449 4.34003 0.118146 0.020974 0.118146 -P 4.34003 4.34003 10.25449 0.118146 0.118146 0.020974 -P 1.47819 1.47819 4.37964 -0.138389 -0.138389 0.160996 -P 1.47819 4.37964 1.47819 -0.138389 0.160996 -0.138389 -P 4.37964 1.47819 1.47819 0.160996 -0.138389 -0.138389 -P 4.41349 4.41349 4.41349 -0.21444 -0.21444 -0.21444 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82836799 stress="-11.58093 -0.71511 -0.71511 -0.71511 -11.58093 -0.71511 -0.71511 -0.71511 -11.58093" pbc="T T T" -In 11.66692 11.66692 8.8263 0.093224 0.093224 0.14388 -In 11.66692 8.8263 11.66692 0.093224 0.14388 0.093224 -In 8.8263 11.66692 11.66692 0.14388 0.093224 0.093224 -In -0.04008 8.78516 5.92221 0.096293 0.079554 -0.030512 -In -0.04008 5.92221 8.78516 0.096293 -0.030512 0.079554 -In 8.78516 -0.04008 5.92221 0.079554 0.096293 -0.030512 -In 8.78516 5.92221 -0.04008 0.079554 -0.030512 0.096293 -In 5.92221 -0.04008 8.78516 -0.030512 0.096293 0.079554 -In 5.92221 8.78516 -0.04008 -0.030512 0.079554 0.096293 -In 8.77262 5.7835 5.7835 -0.095259 0.180027 0.180027 -In 5.7835 8.77262 5.7835 0.180027 -0.095259 0.180027 -In 5.7835 5.7835 8.77262 0.180027 0.180027 -0.095259 -In 2.91173 8.80714 8.80714 -0.019966 0.064693 0.064693 -In 8.80714 2.91173 8.80714 0.064693 -0.019966 0.064693 -In 8.80714 8.80714 2.91173 0.064693 0.064693 -0.019966 -In 2.94987 11.69241 11.69241 -0.205918 0.116591 0.116591 -In 11.69241 2.94987 11.69241 0.116591 -0.205918 0.116591 -In 11.69241 11.69241 2.94987 0.116591 0.116591 -0.205918 -In 2.90229 -0.00087 5.86719 0.139332 0.016109 -0.144355 -In -0.00087 2.90229 5.86719 0.016109 0.139332 -0.144355 -In 2.90229 5.86719 -0.00087 0.139332 -0.144355 0.016109 -In -0.00087 5.86719 2.90229 0.016109 -0.144355 0.139332 -In 5.86719 2.90229 -0.00087 -0.144355 0.139332 0.016109 -In 5.86719 -0.00087 2.90229 -0.144355 0.016109 0.139332 -In 2.91957 5.84257 5.84257 -0.150982 0.166419 0.166419 -In 5.84257 2.91957 5.84257 0.166419 -0.150982 0.166419 -In 5.84257 5.84257 2.91957 0.166419 0.166419 -0.150982 -In 2.9283 2.9283 8.70534 -0.066785 -0.066785 -0.018797 -In 2.9283 8.70534 2.9283 -0.066785 -0.018797 -0.066785 -In 8.70534 2.9283 2.9283 -0.018797 -0.066785 -0.066785 -In 2.92633 2.92633 2.92633 0.174694 0.174694 0.174694 -P 8.64101 8.64101 8.64101 0.524115 0.524115 0.524115 -P 10.11504 10.11504 10.11504 0.023003 0.023003 0.023003 -P 10.13539 7.34162 7.34162 -0.223215 -0.193836 -0.193836 -P 7.34162 10.13539 7.34162 -0.193836 -0.223215 -0.193836 -P 7.34162 7.34162 10.13539 -0.193836 -0.193836 -0.223215 -P 1.44914 10.27102 7.34154 -0.013045 -0.210591 0.01674 -P 1.44914 7.34154 10.27102 -0.013045 0.01674 -0.210591 -P 10.27102 1.44914 7.34154 -0.210591 -0.013045 0.01674 -P 10.27102 7.34154 1.44914 -0.210591 0.01674 -0.013045 -P 7.34154 1.44914 10.27102 0.01674 -0.013045 -0.210591 -P 7.34154 10.27102 1.44914 0.01674 -0.210591 -0.013045 -P 10.24687 10.24687 4.44142 -0.05211 -0.05211 -0.202468 -P 10.24687 4.44142 10.24687 -0.05211 -0.202468 -0.05211 -P 4.44142 10.24687 10.24687 -0.202468 -0.05211 -0.05211 -P 7.33996 7.33996 4.33078 -0.211945 -0.211945 0.338448 -P 7.33996 4.33078 7.33996 -0.211945 0.338448 -0.211945 -P 4.33078 7.33996 7.33996 0.338448 -0.211945 -0.211945 -P 1.48656 1.48656 10.21089 -0.240018 -0.240018 0.234786 -P 1.48656 10.21089 1.48656 -0.240018 0.234786 -0.240018 -P 10.21089 1.48656 1.48656 0.234786 -0.240018 -0.240018 -P 1.40408 7.31312 4.44082 0.182848 -0.016797 -0.196281 -P 1.40408 4.44082 7.31312 0.182848 -0.196281 -0.016797 -P 7.31312 1.40408 4.44082 -0.016797 0.182848 -0.196281 -P 4.44082 1.40408 7.31312 -0.196281 0.182848 -0.016797 -P 7.31312 4.44082 1.40408 -0.016797 -0.196281 0.182848 -P 4.44082 7.31312 1.40408 -0.196281 -0.016797 0.182848 -P 10.25509 4.33812 4.33812 0.023933 0.123496 0.123496 -P 4.33812 10.25509 4.33812 0.123496 0.023933 0.123496 -P 4.33812 4.33812 10.25509 0.123496 0.123496 0.023933 -P 1.47911 1.47911 4.37997 -0.144349 -0.144349 0.166759 -P 1.47911 4.37997 1.47911 -0.144349 0.166759 -0.144349 -P 4.37997 1.47911 1.47911 0.166759 -0.144349 -0.144349 -P 4.41426 4.41426 4.41426 -0.222417 -0.222417 -0.222417 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82829873 stress="-11.58915 -0.75707 -0.75707 -0.75707 -11.58915 -0.75707 -0.75707 -0.75707 -11.58915" pbc="T T T" -In 11.6651 11.6651 8.82559 0.090574 0.090574 0.141166 -In 11.6651 8.82559 11.6651 0.090574 0.141166 0.090574 -In 8.82559 11.6651 11.6651 0.141166 0.090574 0.090574 -In -0.03833 8.78585 5.92096 0.091737 0.078239 -0.03179 -In -0.03833 5.92096 8.78585 0.091737 -0.03179 0.078239 -In 8.78585 -0.03833 5.92096 0.078239 0.091737 -0.03179 -In 8.78585 5.92096 -0.03833 0.078239 -0.03179 0.091737 -In 5.92096 -0.03833 8.78585 -0.03179 0.091737 0.078239 -In 5.92096 8.78585 -0.03833 -0.03179 0.078239 0.091737 -In 8.77341 5.7859 5.7859 -0.088339 0.173351 0.173351 -In 5.7859 8.77341 5.7859 0.173351 -0.088339 0.173351 -In 5.7859 5.7859 8.77341 0.173351 0.173351 -0.088339 -In 2.91245 8.80658 8.80658 -0.019721 0.063907 0.063907 -In 8.80658 2.91245 8.80658 0.063907 -0.019721 0.063907 -In 8.80658 8.80658 2.91245 0.063907 0.063907 -0.019721 -In 2.94853 11.69261 11.69261 -0.201242 0.113902 0.113902 -In 11.69261 2.94853 11.69261 0.113902 -0.201242 0.113902 -In 11.69261 11.69261 2.94853 0.113902 0.113902 -0.201242 -In 2.90297 -0.0005 5.86666 0.136962 0.015262 -0.141538 -In -0.0005 2.90297 5.86666 0.015262 0.136962 -0.141538 -In 2.90297 5.86666 -0.0005 0.136962 -0.141538 0.015262 -In -0.0005 5.86666 2.90297 0.015262 -0.141538 0.136962 -In 5.86666 2.90297 -0.0005 -0.141538 0.136962 0.015262 -In 5.86666 -0.0005 2.90297 -0.141538 0.015262 0.136962 -In 2.9204 5.8432 5.8432 -0.148128 0.161722 0.161722 -In 5.8432 2.9204 5.8432 0.161722 -0.148128 0.161722 -In 5.8432 5.8432 2.9204 0.161722 0.161722 -0.148128 -In 2.92758 2.92758 8.70738 -0.064575 -0.064575 -0.018608 -In 2.92758 8.70738 2.92758 -0.064575 -0.018608 -0.064575 -In 8.70738 2.92758 2.92758 -0.018608 -0.064575 -0.064575 -In 2.92633 2.92633 2.92633 0.171033 0.171033 0.171033 -P 8.6342 8.6342 8.6342 0.564841 0.564841 0.564841 -P 10.11151 10.11151 10.11151 0.015259 0.015259 0.015259 -P 10.13755 7.34292 7.34292 -0.217661 -0.207481 -0.207481 -P 7.34292 10.13755 7.34292 -0.207481 -0.217661 -0.207481 -P 7.34292 7.34292 10.13755 -0.207481 -0.207481 -0.217661 -P 1.44997 10.27091 7.34133 -0.012904 -0.207206 0.016781 -P 1.44997 7.34133 10.27091 -0.012904 0.016781 -0.207206 -P 10.27091 1.44997 7.34133 -0.207206 -0.012904 0.016781 -P 10.27091 7.34133 1.44997 -0.207206 0.016781 -0.012904 -P 7.34133 1.44997 10.27091 0.016781 -0.012904 -0.207206 -P 7.34133 10.27091 1.44997 0.016781 -0.207206 -0.012904 -P 10.24705 10.24705 4.44043 -0.051523 -0.051523 -0.196912 -P 10.24705 4.44043 10.24705 -0.051523 -0.196912 -0.051523 -P 4.44043 10.24705 10.24705 -0.196912 -0.051523 -0.051523 -P 7.33977 7.33977 4.33291 -0.206682 -0.206682 0.330402 -P 7.33977 4.33291 7.33977 -0.206682 0.330402 -0.206682 -P 4.33291 7.33977 7.33977 0.330402 -0.206682 -0.206682 -P 1.4845 1.4845 10.211 -0.234129 -0.234129 0.229847 -P 1.4845 10.211 1.4845 -0.234129 0.229847 -0.234129 -P 10.211 1.4845 1.4845 0.229847 -0.234129 -0.234129 -P 1.4056 7.31312 4.43995 0.178274 -0.015717 -0.19148 -P 1.4056 4.43995 7.31312 0.178274 -0.19148 -0.015717 -P 7.31312 1.4056 4.43995 -0.015717 0.178274 -0.19148 -P 4.43995 1.4056 7.31312 -0.19148 0.178274 -0.015717 -P 7.31312 4.43995 1.4056 -0.015717 -0.19148 0.178274 -P 4.43995 7.31312 1.4056 -0.19148 -0.015717 0.178274 -P 10.25472 4.33931 4.33931 0.021988 0.120183 0.120183 -P 4.33931 10.25472 4.33931 0.120183 0.021988 0.120183 -P 4.33931 4.33931 10.25472 0.120183 0.120183 0.021988 -P 1.47854 1.47854 4.37977 -0.140671 -0.140671 0.163183 -P 1.47854 4.37977 1.47854 -0.140671 0.163183 -0.140671 -P 4.37977 1.47854 1.47854 0.163183 -0.140671 -0.140671 -P 4.41378 4.41378 4.41378 -0.217499 -0.217499 -0.217499 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.82928164 stress="-11.58757 -0.75239 -0.75239 -0.75239 -11.58757 -0.75239 -0.75239 -0.75239 -11.58757" pbc="T T T" -In 11.66512 11.66512 8.82562 0.09027 0.09027 0.14067 -In 11.66512 8.82562 11.66512 0.09027 0.14067 0.09027 -In 8.82562 11.66512 11.66512 0.14067 0.09027 0.09027 -In -0.03831 8.78586 5.92096 0.091539 0.077918 -0.031989 -In -0.03831 5.92096 8.78586 0.091539 -0.031989 0.077918 -In 8.78586 -0.03831 5.92096 0.077918 0.091539 -0.031989 -In 8.78586 5.92096 -0.03831 0.077918 -0.031989 0.091539 -In 5.92096 -0.03831 8.78586 -0.031989 0.091539 0.077918 -In 5.92096 8.78586 -0.03831 -0.031989 0.077918 0.091539 -In 8.77339 5.78593 5.78593 -0.088331 0.173092 0.173092 -In 5.78593 8.77339 5.78593 0.173092 -0.088331 0.173092 -In 5.78593 5.78593 8.77339 0.173092 0.173092 -0.088331 -In 2.91245 8.80659 8.80659 -0.019342 0.063396 0.063396 -In 8.80659 2.91245 8.80659 0.063396 -0.019342 0.063396 -In 8.80659 8.80659 2.91245 0.063396 0.063396 -0.019342 -In 2.94849 11.69263 11.69263 -0.200922 0.1137 0.1137 -In 11.69263 2.94849 11.69263 0.1137 -0.200922 0.1137 -In 11.69263 11.69263 2.94849 0.1137 0.1137 -0.200922 -In 2.903 -0.0005 5.86664 0.136703 0.01508 -0.141214 -In -0.0005 2.903 5.86664 0.01508 0.136703 -0.141214 -In 2.903 5.86664 -0.0005 0.136703 -0.141214 0.01508 -In -0.0005 5.86664 2.903 0.01508 -0.141214 0.136703 -In 5.86664 2.903 -0.0005 -0.141214 0.136703 0.01508 -In 5.86664 -0.0005 2.903 -0.141214 0.01508 0.136703 -In 2.92036 5.84323 5.84323 -0.147627 0.1613 0.1613 -In 5.84323 2.92036 5.84323 0.1613 -0.147627 0.1613 -In 5.84323 5.84323 2.92036 0.1613 0.1613 -0.147627 -In 2.92757 2.92757 8.70737 -0.064638 -0.064638 -0.017993 -In 2.92757 8.70737 2.92757 -0.064638 -0.017993 -0.064638 -In 8.70737 2.92757 2.92757 -0.017993 -0.064638 -0.064638 -In 2.92636 2.92636 2.92636 0.170544 0.170544 0.170544 -P 8.63433 8.63433 8.63433 0.563946 0.563946 0.563946 -P 10.11152 10.11152 10.11152 0.01546 0.01546 0.01546 -P 10.1375 7.34287 7.34287 -0.217013 -0.206884 -0.206884 -P 7.34287 10.1375 7.34287 -0.206884 -0.217013 -0.206884 -P 7.34287 7.34287 10.1375 -0.206884 -0.206884 -0.217013 -P 1.44997 10.27087 7.34134 -0.012773 -0.206622 0.016684 -P 1.44997 7.34134 10.27087 -0.012773 0.016684 -0.206622 -P 10.27087 1.44997 7.34134 -0.206622 -0.012773 0.016684 -P 10.27087 7.34134 1.44997 -0.206622 0.016684 -0.012773 -P 7.34134 1.44997 10.27087 0.016684 -0.012773 -0.206622 -P 7.34134 10.27087 1.44997 0.016684 -0.206622 -0.012773 -P 10.24704 10.24704 4.4404 -0.051247 -0.051247 -0.196741 -P 10.24704 4.4404 10.24704 -0.051247 -0.196741 -0.051247 -P 4.4404 10.24704 10.24704 -0.196741 -0.051247 -0.051247 -P 7.33973 7.33973 4.33297 -0.206119 -0.206119 0.32966 -P 7.33973 4.33297 7.33973 -0.206119 0.32966 -0.206119 -P 4.33297 7.33973 7.33973 0.32966 -0.206119 -0.206119 -P 1.48446 1.48446 10.21104 -0.233607 -0.233607 0.229412 -P 1.48446 10.21104 1.48446 -0.233607 0.229412 -0.233607 -P 10.21104 1.48446 1.48446 0.229412 -0.233607 -0.233607 -P 1.40563 7.31312 4.43991 0.177882 -0.015549 -0.191187 -P 1.40563 4.43991 7.31312 0.177882 -0.191187 -0.015549 -P 7.31312 1.40563 4.43991 -0.015549 0.177882 -0.191187 -P 4.43991 1.40563 7.31312 -0.191187 0.177882 -0.015549 -P 7.31312 4.43991 1.40563 -0.015549 -0.191187 0.177882 -P 4.43991 7.31312 1.40563 -0.191187 -0.015549 0.177882 -P 10.25472 4.33933 4.33933 0.02164 0.120046 0.120046 -P 4.33933 10.25472 4.33933 0.120046 0.02164 0.120046 -P 4.33933 4.33933 10.25472 0.120046 0.120046 0.02164 -P 1.47851 1.47851 4.3798 -0.140351 -0.140351 0.16266 -P 1.47851 4.3798 1.47851 -0.140351 0.16266 -0.140351 -P 4.3798 1.47851 1.47851 0.16266 -0.140351 -0.140351 -P 4.41374 4.41374 4.41374 -0.216883 -0.216883 -0.216883 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.83221642 stress="-11.59115 -0.73733 -0.73733 -0.73733 -11.59115 -0.73733 -0.73733 -0.73733 -11.59115" pbc="T T T" -In 11.66519 11.66519 8.82571 0.089627 0.089627 0.139431 -In 11.66519 8.82571 11.66519 0.089627 0.139431 0.089627 -In 8.82571 11.66519 11.66519 0.139431 0.089627 0.089627 -In -0.03827 8.7859 5.92095 0.090738 0.076863 -0.032442 -In -0.03827 5.92095 8.7859 0.090738 -0.032442 0.076863 -In 8.7859 -0.03827 5.92095 0.076863 0.090738 -0.032442 -In 8.7859 5.92095 -0.03827 0.076863 -0.032442 0.090738 -In 5.92095 -0.03827 8.7859 -0.032442 0.090738 0.076863 -In 5.92095 8.7859 -0.03827 -0.032442 0.076863 0.090738 -In 8.77333 5.78601 5.78601 -0.088419 0.172273 0.172273 -In 5.78601 8.77333 5.78601 0.172273 -0.088419 0.172273 -In 5.78601 5.78601 8.77333 0.172273 0.172273 -0.088419 -In 2.91243 8.80663 8.80663 -0.018255 0.061932 0.061932 -In 8.80663 2.91243 8.80663 0.061932 -0.018255 0.061932 -In 8.80663 8.80663 2.91243 0.061932 0.061932 -0.018255 -In 2.94838 11.6927 11.6927 -0.199823 0.113096 0.113096 -In 11.6927 2.94838 11.6927 0.113096 -0.199823 0.113096 -In 11.6927 11.6927 2.94838 0.113096 0.113096 -0.199823 -In 2.90308 -0.00049 5.86656 0.135894 0.014451 -0.140191 -In -0.00049 2.90308 5.86656 0.014451 0.135894 -0.140191 -In 2.90308 5.86656 -0.00049 0.135894 -0.140191 0.014451 -In -0.00049 5.86656 2.90308 0.014451 -0.140191 0.135894 -In 5.86656 2.90308 -0.00049 -0.140191 0.135894 0.014451 -In 5.86656 -0.00049 2.90308 -0.140191 0.014451 0.135894 -In 2.92027 5.84333 5.84333 -0.14627 0.160017 0.160017 -In 5.84333 2.92027 5.84333 0.160017 -0.14627 0.160017 -In 5.84333 5.84333 2.92027 0.160017 0.160017 -0.14627 -In 2.92753 2.92753 8.70735 -0.064726 -0.064726 -0.016458 -In 2.92753 8.70735 2.92753 -0.064726 -0.016458 -0.064726 -In 8.70735 2.92753 2.92753 -0.016458 -0.064726 -0.064726 -In 2.92646 2.92646 2.92646 0.169156 0.169156 0.169156 -P 8.63471 8.63471 8.63471 0.561208 0.561208 0.561208 -P 10.11155 10.11155 10.11155 0.016175 0.016175 0.016175 -P 10.13736 7.34274 7.34274 -0.21511 -0.205075 -0.205075 -P 7.34274 10.13736 7.34274 -0.205075 -0.21511 -0.205075 -P 7.34274 7.34274 10.13736 -0.205075 -0.205075 -0.21511 -P 1.44996 10.27075 7.34135 -0.012382 -0.20482 0.016435 -P 1.44996 7.34135 10.27075 -0.012382 0.016435 -0.20482 -P 10.27075 1.44996 7.34135 -0.20482 -0.012382 0.016435 -P 10.27075 7.34135 1.44996 -0.20482 0.016435 -0.012382 -P 7.34135 1.44996 10.27075 0.016435 -0.012382 -0.20482 -P 7.34135 10.27075 1.44996 0.016435 -0.20482 -0.012382 -P 10.24701 10.24701 4.44028 -0.050429 -0.050429 -0.196163 -P 10.24701 4.44028 10.24701 -0.050429 -0.196163 -0.050429 -P 4.44028 10.24701 10.24701 -0.196163 -0.050429 -0.050429 -P 7.33961 7.33961 4.33315 -0.204441 -0.204441 0.327371 -P 7.33961 4.33315 7.33961 -0.204441 0.327371 -0.204441 -P 4.33315 7.33961 7.33961 0.327371 -0.204441 -0.204441 -P 1.48433 1.48433 10.21118 -0.232028 -0.232028 0.228036 -P 1.48433 10.21118 1.48433 -0.232028 0.228036 -0.232028 -P 10.21118 1.48433 1.48433 0.228036 -0.232028 -0.232028 -P 1.40572 7.31311 4.4398 0.176676 -0.015097 -0.190281 -P 1.40572 4.4398 7.31311 0.176676 -0.190281 -0.015097 -P 7.31311 1.40572 4.4398 -0.015097 0.176676 -0.190281 -P 4.4398 1.40572 7.31311 -0.190281 0.176676 -0.015097 -P 7.31311 4.4398 1.40572 -0.015097 -0.190281 0.176676 -P 4.4398 7.31311 1.40572 -0.190281 -0.015097 0.176676 -P 10.25474 4.33939 4.33939 0.020521 0.119611 0.119611 -P 4.33939 10.25474 4.33939 0.119611 0.020521 0.119611 -P 4.33939 4.33939 10.25474 0.119611 0.119611 0.020521 -P 1.47843 1.47843 4.3799 -0.139407 -0.139407 0.161075 -P 1.47843 4.3799 1.47843 -0.139407 0.161075 -0.139407 -P 4.3799 1.47843 1.47843 0.161075 -0.139407 -0.139407 -P 4.41361 4.41361 4.41361 -0.215064 -0.215064 -0.215064 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.83802372 stress="-11.59788 -0.70503 -0.70503 -0.70503 -11.59788 -0.70503 -0.70503 -0.70503 -11.59788" pbc="T T T" -In 11.66532 11.66532 8.82589 0.088309 0.088309 0.136872 -In 11.66532 8.82589 11.66532 0.088309 0.136872 0.088309 -In 8.82589 11.66532 11.66532 0.136872 0.088309 0.088309 -In -0.03818 8.78599 5.92093 0.089062 0.07471 -0.033315 -In -0.03818 5.92093 8.78599 0.089062 -0.033315 0.07471 -In 8.78599 -0.03818 5.92093 0.07471 0.089062 -0.033315 -In 8.78599 5.92093 -0.03818 0.07471 -0.033315 0.089062 -In 5.92093 -0.03818 8.78599 -0.033315 0.089062 0.07471 -In 5.92093 8.78599 -0.03818 -0.033315 0.07471 0.089062 -In 8.77322 5.78619 5.78619 -0.088537 0.170531 0.170531 -In 5.78619 8.77322 5.78619 0.170531 -0.088537 0.170531 -In 5.78619 5.78619 8.77322 0.170531 0.170531 -0.088537 -In 2.9124 8.80672 8.80672 -0.016102 0.058987 0.058987 -In 8.80672 2.9124 8.80672 0.058987 -0.016102 0.058987 -In 8.80672 8.80672 2.9124 0.058987 0.058987 -0.016102 -In 2.94815 11.69283 11.69283 -0.197447 0.111815 0.111815 -In 11.69283 2.94815 11.69283 0.111815 -0.197447 0.111815 -In 11.69283 11.69283 2.94815 0.111815 0.111815 -0.197447 -In 2.90323 -0.00047 5.86639 0.134182 0.013191 -0.138043 -In -0.00047 2.90323 5.86639 0.013191 0.134182 -0.138043 -In 2.90323 5.86639 -0.00047 0.134182 -0.138043 0.013191 -In -0.00047 5.86639 2.90323 0.013191 -0.138043 0.134182 -In 5.86639 2.90323 -0.00047 -0.138043 0.134182 0.013191 -In 5.86639 -0.00047 2.90323 -0.138043 0.013191 0.134182 -In 2.92008 5.84351 5.84351 -0.143396 0.157332 0.157332 -In 5.84351 2.92008 5.84351 0.157332 -0.143396 0.157332 -In 5.84351 5.84351 2.92008 0.157332 0.157332 -0.143396 -In 2.92746 2.92746 8.7073 -0.064844 -0.064844 -0.013399 -In 2.92746 8.7073 2.92746 -0.064844 -0.013399 -0.064844 -In 8.7073 2.92746 2.92746 -0.013399 -0.064844 -0.064844 -In 2.92667 2.92667 2.92667 0.166232 0.166232 0.166232 -P 8.63547 8.63547 8.63547 0.555727 0.555727 0.555727 -P 10.11162 10.11162 10.11162 0.017583 0.017583 0.017583 -P 10.13707 7.34248 7.34248 -0.211208 -0.201417 -0.201417 -P 7.34248 10.13707 7.34248 -0.201417 -0.211208 -0.201417 -P 7.34248 7.34248 10.13707 -0.201417 -0.201417 -0.211208 -P 1.44993 10.2705 7.34137 -0.011586 -0.201158 0.015943 -P 1.44993 7.34137 10.2705 -0.011586 0.015943 -0.201158 -P 10.2705 1.44993 7.34137 -0.201158 -0.011586 0.015943 -P 10.2705 7.34137 1.44993 -0.201158 0.015943 -0.011586 -P 7.34137 1.44993 10.2705 0.015943 -0.011586 -0.201158 -P 7.34137 10.2705 1.44993 0.015943 -0.201158 -0.011586 -P 10.24694 10.24694 4.44006 -0.048762 -0.048762 -0.194992 -P 10.24694 4.44006 10.24694 -0.048762 -0.194992 -0.048762 -P 4.44006 10.24694 10.24694 -0.194992 -0.048762 -0.048762 -P 7.33936 7.33936 4.33352 -0.201043 -0.201043 0.322759 -P 7.33936 4.33352 7.33936 -0.201043 0.322759 -0.201043 -P 4.33352 7.33936 7.33936 0.322759 -0.201043 -0.201043 -P 1.48408 1.48408 10.21145 -0.228816 -0.228816 0.225262 -P 1.48408 10.21145 1.48408 -0.228816 0.225262 -0.228816 -P 10.21145 1.48408 1.48408 0.225262 -0.228816 -0.228816 -P 1.40592 7.31309 4.43958 0.174251 -0.014176 -0.188467 -P 1.40592 4.43958 7.31309 0.174251 -0.188467 -0.014176 -P 7.31309 1.40592 4.43958 -0.014176 0.174251 -0.188467 -P 4.43958 1.40592 7.31309 -0.188467 0.174251 -0.014176 -P 7.31309 4.43958 1.40592 -0.014176 -0.188467 0.174251 -P 4.43958 7.31309 1.40592 -0.188467 -0.014176 0.174251 -P 10.25477 4.33952 4.33952 0.018225 0.118751 0.118751 -P 4.33952 10.25477 4.33952 0.118751 0.018225 0.118751 -P 4.33952 4.33952 10.25477 0.118751 0.118751 0.018225 -P 1.47827 1.47827 4.38009 -0.137503 -0.137503 0.157907 -P 1.47827 4.38009 1.47827 -0.137503 0.157907 -0.137503 -P 4.38009 1.47827 1.47827 0.157907 -0.137503 -0.137503 -P 4.41336 4.41336 4.41336 -0.21135 -0.21135 -0.21135 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.84938783 stress="-11.60857 -0.63837 -0.63837 -0.63837 -11.60857 -0.63837 -0.63837 -0.63837 -11.60857" pbc="T T T" -In 11.66558 11.66558 8.82625 0.085576 0.085576 0.131212 -In 11.66558 8.82625 11.66558 0.085576 0.131212 0.085576 -In 8.82625 11.66558 11.66558 0.131212 0.085576 0.085576 -In -0.03801 8.78616 5.92088 0.085465 0.070146 -0.034981 -In -0.03801 5.92088 8.78616 0.085465 -0.034981 0.070146 -In 8.78616 -0.03801 5.92088 0.070146 0.085465 -0.034981 -In 8.78616 5.92088 -0.03801 0.070146 -0.034981 0.085465 -In 5.92088 -0.03801 8.78616 -0.034981 0.085465 0.070146 -In 5.92088 8.78616 -0.03801 -0.034981 0.070146 0.085465 -In 8.77298 5.78654 5.78654 -0.088366 0.166564 0.166564 -In 5.78654 8.77298 5.78654 0.166564 -0.088366 0.166564 -In 5.78654 5.78654 8.77298 0.166564 0.166564 -0.088366 -In 2.91233 8.80688 8.80688 -0.011372 0.052706 0.052706 -In 8.80688 2.91233 8.80688 0.052706 -0.011372 0.052706 -In 8.80688 8.80688 2.91233 0.052706 0.052706 -0.011372 -In 2.94771 11.6931 11.6931 -0.192167 0.109114 0.109114 -In 11.6931 2.94771 11.6931 0.109114 -0.192167 0.109114 -In 11.6931 11.6931 2.94771 0.109114 0.109114 -0.192167 -In 2.90354 -0.00045 5.86607 0.130507 0.010656 -0.133287 -In -0.00045 2.90354 5.86607 0.010656 0.130507 -0.133287 -In 2.90354 5.86607 -0.00045 0.130507 -0.133287 0.010656 -In -0.00045 5.86607 2.90354 0.010656 -0.133287 0.130507 -In 5.86607 2.90354 -0.00045 -0.133287 0.130507 0.010656 -In 5.86607 -0.00045 2.90354 -0.133287 0.010656 0.130507 -In 2.91971 5.84388 5.84388 -0.137265 0.151709 0.151709 -In 5.84388 2.91971 5.84388 0.151709 -0.137265 0.151709 -In 5.84388 5.84388 2.91971 0.151709 0.151709 -0.137265 -In 2.92733 2.92733 8.7072 -0.065011 -0.065011 -0.006677 -In 2.92733 8.7072 2.92733 -0.065011 -0.006677 -0.065011 -In 8.7072 2.92733 2.92733 -0.006677 -0.065011 -0.065011 -In 2.92708 2.92708 2.92708 0.15995 0.15995 0.15995 -P 8.63699 8.63699 8.63699 0.544552 0.544552 0.544552 -P 10.11174 10.11174 10.11174 0.02064 0.02064 0.02064 -P 10.13649 7.34195 7.34195 -0.203496 -0.193976 -0.193976 -P 7.34195 10.13649 7.34195 -0.193976 -0.203496 -0.193976 -P 7.34195 7.34195 10.13649 -0.193976 -0.193976 -0.203496 -P 1.44988 10.27001 7.34141 -0.009941 -0.193759 0.015036 -P 1.44988 7.34141 10.27001 -0.009941 0.015036 -0.193759 -P 10.27001 1.44988 7.34141 -0.193759 -0.009941 0.015036 -P 10.27001 7.34141 1.44988 -0.193759 0.015036 -0.009941 -P 7.34141 1.44988 10.27001 0.015036 -0.009941 -0.193759 -P 7.34141 10.27001 1.44988 0.015036 -0.193759 -0.009941 -P 10.24682 10.24682 4.43962 -0.045335 -0.045335 -0.192597 -P 10.24682 4.43962 10.24682 -0.045335 -0.192597 -0.045335 -P 4.43962 10.24682 10.24682 -0.192597 -0.045335 -0.045335 -P 7.33887 7.33887 4.33426 -0.194166 -0.194166 0.313534 -P 7.33887 4.33426 7.33887 -0.194166 0.313534 -0.194166 -P 4.33426 7.33887 7.33887 0.313534 -0.194166 -0.194166 -P 1.48357 1.48357 10.212 -0.222336 -0.222336 0.21977 -P 1.48357 10.212 1.48357 -0.222336 0.21977 -0.222336 -P 10.212 1.48357 1.48357 0.21977 -0.222336 -0.222336 -P 1.40631 7.31305 4.43915 0.16939 -0.0123 -0.184751 -P 1.40631 4.43915 7.31305 0.16939 -0.184751 -0.0123 -P 7.31305 1.40631 4.43915 -0.0123 0.16939 -0.184751 -P 4.43915 1.40631 7.31305 -0.184751 0.16939 -0.0123 -P 7.31305 4.43915 1.40631 -0.0123 -0.184751 0.16939 -P 4.43915 7.31305 1.40631 -0.184751 -0.0123 0.16939 -P 10.25483 4.33978 4.33978 0.013622 0.11705 0.11705 -P 4.33978 10.25483 4.33978 0.11705 0.013622 0.11705 -P 4.33978 4.33978 10.25483 0.11705 0.11705 0.013622 -P 1.47795 1.47795 4.38049 -0.133617 -0.133617 0.151561 -P 1.47795 4.38049 1.47795 -0.133617 0.151561 -0.133617 -P 4.38049 1.47795 1.47795 0.151561 -0.133617 -0.133617 -P 4.41285 4.41285 4.41285 -0.203824 -0.203824 -0.203824 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.87112758 stress="-11.63082 -0.51045 -0.51045 -0.51045 -11.63082 -0.51045 -0.51045 -0.51045 -11.63082" pbc="T T T" -In 11.66611 11.66611 8.82696 0.080149 0.080149 0.120248 -In 11.66611 8.82696 11.66611 0.080149 0.120248 0.080149 -In 8.82696 11.66611 11.66611 0.120248 0.080149 0.080149 -In -0.03766 8.7865 5.92079 0.078425 0.061155 -0.03841 -In -0.03766 5.92079 8.7865 0.078425 -0.03841 0.061155 -In 8.7865 -0.03766 5.92079 0.061155 0.078425 -0.03841 -In 8.7865 5.92079 -0.03766 0.061155 -0.03841 0.078425 -In 5.92079 -0.03766 8.7865 -0.03841 0.078425 0.061155 -In 5.92079 8.7865 -0.03766 -0.03841 0.061155 0.078425 -In 8.77252 5.78725 5.78725 -0.088305 0.158832 0.158832 -In 5.78725 8.77252 5.78725 0.158832 -0.088305 0.158832 -In 5.78725 5.78725 8.77252 0.158832 0.158832 -0.088305 -In 2.9122 8.80722 8.80722 -0.002244 0.040462 0.040462 -In 8.80722 2.9122 8.80722 0.040462 -0.002244 0.040462 -In 8.80722 8.80722 2.9122 0.040462 0.040462 -0.002244 -In 2.94681 11.69363 11.69363 -0.181979 0.10384 0.10384 -In 11.69363 2.94681 11.69363 0.10384 -0.181979 0.10384 -In 11.69363 11.69363 2.94681 0.10384 0.10384 -0.181979 -In 2.90416 -0.00039 5.86542 0.123373 0.005645 -0.124105 -In -0.00039 2.90416 5.86542 0.005645 0.123373 -0.124105 -In 2.90416 5.86542 -0.00039 0.123373 -0.124105 0.005645 -In -0.00039 5.86542 2.90416 0.005645 -0.124105 0.123373 -In 5.86542 2.90416 -0.00039 -0.124105 0.123373 0.005645 -In 5.86542 -0.00039 2.90416 -0.124105 0.005645 0.123373 -In 2.91896 5.84462 5.84462 -0.125421 0.140747 0.140747 -In 5.84462 2.91896 5.84462 0.140747 -0.125421 0.140747 -In 5.84462 5.84462 2.91896 0.140747 0.140747 -0.125421 -In 2.92706 2.92706 8.70701 -0.065367 -0.065367 0.006358 -In 2.92706 8.70701 2.92706 -0.065367 0.006358 -0.065367 -In 8.70701 2.92706 2.92706 0.006358 -0.065367 -0.065367 -In 2.92789 2.92789 2.92789 0.147526 0.147526 0.147526 -P 8.64004 8.64004 8.64004 0.522206 0.522206 0.522206 -P 10.11199 10.11199 10.11199 0.026448 0.026448 0.026448 -P 10.13535 7.34089 7.34089 -0.187772 -0.179017 -0.179017 -P 7.34089 10.13535 7.34089 -0.179017 -0.187772 -0.179017 -P 7.34089 7.34089 10.13535 -0.179017 -0.179017 -0.187772 -P 1.44978 10.26903 7.34151 -0.006686 -0.179088 0.013206 -P 1.44978 7.34151 10.26903 -0.006686 0.013206 -0.179088 -P 10.26903 1.44978 7.34151 -0.179088 -0.006686 0.013206 -P 10.26903 7.34151 1.44978 -0.179088 0.013206 -0.006686 -P 7.34151 1.44978 10.26903 0.013206 -0.006686 -0.179088 -P 7.34151 10.26903 1.44978 0.013206 -0.179088 -0.006686 -P 10.24656 10.24656 4.43873 -0.03855 -0.03855 -0.187817 -P 10.24656 4.43873 10.24656 -0.03855 -0.187817 -0.03855 -P 4.43873 10.24656 10.24656 -0.187817 -0.03855 -0.03855 -P 7.3379 7.3379 4.33573 -0.180615 -0.180615 0.295231 -P 7.3379 4.33573 7.3379 -0.180615 0.295231 -0.180615 -P 4.33573 7.3379 7.3379 0.295231 -0.180615 -0.180615 -P 1.48256 1.48256 10.21309 -0.20948 -0.20948 0.208837 -P 1.48256 10.21309 1.48256 -0.20948 0.208837 -0.20948 -P 10.21309 1.48256 1.48256 0.208837 -0.20948 -0.20948 -P 1.40708 7.31298 4.43828 0.159735 -0.0086 -0.177388 -P 1.40708 4.43828 7.31298 0.159735 -0.177388 -0.0086 -P 7.31298 1.40708 4.43828 -0.0086 0.159735 -0.177388 -P 4.43828 1.40708 7.31298 -0.177388 0.159735 -0.0086 -P 7.31298 4.43828 1.40708 -0.0086 -0.177388 0.159735 -P 4.43828 7.31298 1.40708 -0.177388 -0.0086 0.159735 -P 10.25495 4.34029 4.34029 0.00455 0.113678 0.113678 -P 4.34029 10.25495 4.34029 0.113678 0.00455 0.113678 -P 4.34029 4.34029 10.25495 0.113678 0.113678 0.00455 -P 1.47731 1.47731 4.38128 -0.125946 -0.125946 0.138967 -P 1.47731 4.38128 1.47731 -0.125946 0.138967 -0.125946 -P 4.38128 1.47731 1.47731 0.138967 -0.125946 -0.125946 -P 4.41184 4.41184 4.41184 -0.188819 -0.188819 -0.188819 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.91058791 stress="-11.66697 -0.25457 -0.25457 -0.25457 -11.66697 -0.25457 -0.25457 -0.25457 -11.66697" pbc="T T T" -In 11.66716 11.66716 8.82838 0.069379 0.069379 0.098216 -In 11.66716 8.82838 11.66716 0.069379 0.098216 0.069379 -In 8.82838 11.66716 11.66716 0.098216 0.069379 0.069379 -In -0.03696 8.78717 5.92062 0.064391 0.043216 -0.045366 -In -0.03696 5.92062 8.78717 0.064391 -0.045366 0.043216 -In 8.78717 -0.03696 5.92062 0.043216 0.064391 -0.045366 -In 8.78717 5.92062 -0.03696 0.043216 -0.045366 0.064391 -In 5.92062 -0.03696 8.78717 -0.045366 0.064391 0.043216 -In 5.92062 8.78717 -0.03696 -0.045366 0.043216 0.064391 -In 8.7716 5.78867 5.78867 -0.088529 0.143423 0.143423 -In 5.78867 8.7716 5.78867 0.143423 -0.088529 0.143423 -In 5.78867 5.78867 8.7716 0.143423 0.143423 -0.088529 -In 2.91194 8.80788 8.80788 0.015654 0.016297 0.016297 -In 8.80788 2.91194 8.80788 0.016297 0.015654 0.016297 -In 8.80788 8.80788 2.91194 0.016297 0.016297 0.015654 -In 2.94503 11.6947 11.6947 -0.161613 0.093354 0.093354 -In 11.6947 2.94503 11.6947 0.093354 -0.161613 0.093354 -In 11.6947 11.6947 2.94503 0.093354 0.093354 -0.161613 -In 2.9054 -0.00029 5.86412 0.109238 -0.004211 -0.105941 -In -0.00029 2.9054 5.86412 -0.004211 0.109238 -0.105941 -In 2.9054 5.86412 -0.00029 0.109238 -0.105941 -0.004211 -In -0.00029 5.86412 2.9054 -0.004211 -0.105941 0.109238 -In 5.86412 2.9054 -0.00029 -0.105941 0.109238 -0.004211 -In 5.86412 -0.00029 2.9054 -0.105941 -0.004211 0.109238 -In 2.91746 5.8461 5.8461 -0.102082 0.119115 0.119115 -In 5.8461 2.91746 5.8461 0.119115 -0.102082 0.119115 -In 5.8461 5.8461 2.91746 0.119115 0.119115 -0.102082 -In 2.92651 2.92651 8.70663 -0.066121 -0.066121 0.03212 -In 2.92651 8.70663 2.92651 -0.066121 0.03212 -0.066121 -In 8.70663 2.92651 2.92651 0.03212 -0.066121 -0.066121 -In 2.92953 2.92953 2.92953 0.122636 0.122636 0.122636 -P 8.64612 8.64612 8.64612 0.476526 0.476526 0.476526 -P 10.1125 10.1125 10.1125 0.038223 0.038223 0.038223 -P 10.13305 7.33878 7.33878 -0.156111 -0.148513 -0.148513 -P 7.33878 10.13305 7.33878 -0.148513 -0.156111 -0.148513 -P 7.33878 7.33878 10.13305 -0.148513 -0.148513 -0.156111 -P 1.44957 10.26706 7.34169 -0.000266 -0.149783 0.009645 -P 1.44957 7.34169 10.26706 -0.000266 0.009645 -0.149783 -P 10.26706 1.44957 7.34169 -0.149783 -0.000266 0.009645 -P 10.26706 7.34169 1.44957 -0.149783 0.009645 -0.000266 -P 7.34169 1.44957 10.26706 0.009645 -0.000266 -0.149783 -P 7.34169 10.26706 1.44957 0.009645 -0.149783 -0.000266 -P 10.24605 10.24605 4.43695 -0.024956 -0.024956 -0.178203 -P 10.24605 4.43695 10.24605 -0.024956 -0.178203 -0.024956 -P 4.43695 10.24605 10.24605 -0.178203 -0.024956 -0.024956 -P 7.33594 7.33594 4.33867 -0.153821 -0.153821 0.258688 -P 7.33594 4.33867 7.33594 -0.153821 0.258688 -0.153821 -P 4.33867 7.33594 7.33594 0.258688 -0.153821 -0.153821 -P 1.48053 1.48053 10.21528 -0.183831 -0.183831 0.187047 -P 1.48053 10.21528 1.48053 -0.183831 0.187047 -0.183831 -P 10.21528 1.48053 1.48053 0.187047 -0.183831 -0.183831 -P 1.40863 7.31283 4.43654 0.140397 -0.001307 -0.162684 -P 1.40863 4.43654 7.31283 0.140397 -0.162684 -0.001307 -P 7.31283 1.40863 4.43654 -0.001307 0.140397 -0.162684 -P 4.43654 1.40863 7.31283 -0.162684 0.140397 -0.001307 -P 7.31283 4.43654 1.40863 -0.001307 -0.162684 0.140397 -P 4.43654 7.31283 1.40863 -0.162684 -0.001307 0.140397 -P 10.2552 4.34132 4.34132 -0.01359 0.106919 0.106919 -P 4.34132 10.2552 4.34132 0.106919 -0.01359 0.106919 -P 4.34132 4.34132 10.2552 0.106919 0.106919 -0.01359 -P 1.47602 1.47602 4.38286 -0.110784 -0.110784 0.113904 -P 1.47602 4.38286 1.47602 -0.110784 0.113904 -0.110784 -P 4.38286 1.47602 1.47602 0.113904 -0.110784 -0.110784 -P 4.40981 4.40981 4.40981 -0.158467 -0.158467 -0.158467 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61530948 stress="-14.44465 -1.40197 -1.40197 -1.40197 -14.44465 -1.40197 -1.40197 -1.40197 -14.44465" pbc="T T T" -In 11.58059 11.58059 8.78681 0.035826 0.035826 0.028414 -In 11.58059 8.78681 11.58059 0.035826 0.028414 0.035826 -In 8.78681 11.58059 11.58059 0.028414 0.035826 0.035826 -In 0.03621 8.81391 5.86675 -0.018162 0.012071 0.006485 -In 0.03621 5.86675 8.81391 -0.018162 0.006485 0.012071 -In 8.81391 0.03621 5.86675 0.012071 -0.018162 0.006485 -In 8.81391 5.86675 0.03621 0.012071 0.006485 -0.018162 -In 5.86675 0.03621 8.81391 0.006485 -0.018162 0.012071 -In 5.86675 8.81391 0.03621 0.006485 0.012071 -0.018162 -In 8.80938 5.89949 5.89949 -0.020563 -0.061561 -0.061561 -In 5.89949 8.80938 5.89949 -0.061561 -0.020563 -0.061561 -In 5.89949 5.89949 8.80938 -0.061561 -0.061561 -0.020563 -In 2.93842 8.78422 8.78422 0.014668 -0.00869 -0.00869 -In 8.78422 2.93842 8.78422 -0.00869 0.014668 -0.00869 -In 8.78422 8.78422 2.93842 -0.00869 -0.00869 0.014668 -In 2.90455 11.70142 11.70142 -0.048282 -0.006632 -0.006632 -In 11.70142 2.90455 11.70142 -0.006632 -0.048282 -0.006632 -In 11.70142 11.70142 2.90455 -0.006632 -0.006632 -0.048282 -In 2.93406 0.00761 5.84883 0.001706 0.021502 -0.017399 -In 0.00761 2.93406 5.84883 0.021502 0.001706 -0.017399 -In 2.93406 5.84883 0.00761 0.001706 -0.017399 0.021502 -In 0.00761 5.84883 2.93406 0.021502 -0.017399 0.001706 -In 5.84883 2.93406 0.00761 -0.017399 0.001706 0.021502 -In 5.84883 0.00761 2.93406 -0.017399 0.021502 0.001706 -In 2.93965 5.8652 5.8652 0.020482 -0.001808 -0.001808 -In 5.8652 2.93965 5.8652 -0.001808 0.020482 -0.001808 -In 5.8652 5.8652 2.93965 -0.001808 -0.001808 0.020482 -In 2.89771 2.89771 8.79523 -0.007697 -0.007697 0.014968 -In 2.89771 8.79523 2.89771 -0.007697 0.014968 -0.007697 -In 8.79523 2.89771 2.89771 0.014968 -0.007697 -0.007697 -In 2.93067 2.93067 2.93067 -0.032659 -0.032659 -0.032659 -P 8.36922 8.36922 8.36922 0.035101 0.035101 0.035101 -P 9.9529 9.9529 9.9529 0.029502 0.029502 0.029502 -P 10.24989 7.39908 7.39908 -0.067926 -0.009909 -0.009909 -P 7.39908 10.24989 7.39908 -0.009909 -0.067926 -0.009909 -P 7.39908 7.39908 10.24989 -0.009909 -0.009909 -0.067926 -P 1.48369 10.26401 7.33079 -0.00756 -0.010482 0.014643 -P 1.48369 7.33079 10.26401 -0.00756 0.014643 -0.010482 -P 10.26401 1.48369 7.33079 -0.010482 -0.00756 0.014643 -P 10.26401 7.33079 1.48369 -0.010482 0.014643 -0.00756 -P 7.33079 1.48369 10.26401 0.014643 -0.00756 -0.010482 -P 7.33079 10.26401 1.48369 0.014643 -0.010482 -0.00756 -P 10.25029 10.25029 4.40154 0.006395 0.006395 0.002794 -P 10.25029 4.40154 10.25029 0.006395 0.002794 0.006395 -P 4.40154 10.25029 10.25029 0.002794 0.006395 0.006395 -P 7.32736 7.32736 4.41293 0.026213 0.026213 0.025277 -P 7.32736 4.41293 7.32736 0.026213 0.025277 0.026213 -P 4.41293 7.32736 7.32736 0.025277 0.026213 0.026213 -P 1.39201 1.39201 10.2155 0.040405 0.040405 0.003062 -P 1.39201 10.2155 1.39201 0.040405 0.003062 0.040405 -P 10.2155 1.39201 1.39201 0.003062 0.040405 0.040405 -P 1.4643 7.32064 4.39836 0.012655 -0.030132 -1.4e-5 -P 1.4643 4.39836 7.32064 0.012655 -1.4e-5 -0.030132 -P 7.32064 1.4643 4.39836 -0.030132 0.012655 -1.4e-5 -P 4.39836 1.4643 7.32064 -1.4e-5 0.012655 -0.030132 -P 7.32064 4.39836 1.4643 -0.030132 -1.4e-5 0.012655 -P 4.39836 7.32064 1.4643 -1.4e-5 -0.030132 0.012655 -P 10.23668 4.39381 4.39381 -0.018366 -0.008155 -0.008155 -P 4.39381 10.23668 4.39381 -0.008155 -0.018366 -0.008155 -P 4.39381 4.39381 10.23668 -0.008155 -0.008155 -0.018366 -P 1.45779 1.45779 4.38037 0.011249 0.011249 -0.011693 -P 1.45779 4.38037 1.45779 0.011249 -0.011693 0.011249 -P 4.38037 1.45779 1.45779 -0.011693 0.011249 0.011249 -P 4.39307 4.39307 4.39307 0.023319 0.023319 0.023319 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.97358866 stress="-11.72329 0.24825 0.24825 0.24825 -11.72329 0.24825 0.24825 0.24825 -11.72329" pbc="T T T" -In 11.66926 11.66926 8.83122 0.047883 0.047883 0.053539 -In 11.66926 8.83122 11.66926 0.047883 0.053539 0.047883 -In 8.83122 11.66926 11.66926 0.053539 0.047883 0.047883 -In -0.03556 8.78853 5.92026 0.036466 0.007214 -0.059544 -In -0.03556 5.92026 8.78853 0.036466 -0.059544 0.007214 -In 8.78853 -0.03556 5.92026 0.007214 0.036466 -0.059544 -In 8.78853 5.92026 -0.03556 0.007214 -0.059544 0.036466 -In 5.92026 -0.03556 8.78853 -0.059544 0.036466 0.007214 -In 5.92026 8.78853 -0.03556 -0.059544 0.007214 0.036466 -In 8.76975 5.79149 5.79149 -0.090349 0.11294 0.11294 -In 5.79149 8.76975 5.79149 0.11294 -0.090349 0.11294 -In 5.79149 5.79149 8.76975 0.11294 0.11294 -0.090349 -In 2.91142 8.80922 8.80922 0.049989 -0.030794 -0.030794 -In 8.80922 2.91142 8.80922 -0.030794 0.049989 -0.030794 -In 8.80922 8.80922 2.91142 -0.030794 -0.030794 0.049989 -In 2.94146 11.69684 11.69684 -0.121115 0.072804 0.072804 -In 11.69684 2.94146 11.69684 0.072804 -0.121115 0.072804 -In 11.69684 11.69684 2.94146 0.072804 0.072804 -0.121115 -In 2.90788 -7.0e-5 5.86152 0.081616 -0.023258 -0.070479 -In -7.0e-5 2.90788 5.86152 -0.023258 0.081616 -0.070479 -In 2.90788 5.86152 -7.0e-5 0.081616 -0.070479 -0.023258 -In -7.0e-5 5.86152 2.90788 -0.023258 -0.070479 0.081616 -In 5.86152 2.90788 -7.0e-5 -0.070479 0.081616 -0.023258 -In 5.86152 -7.0e-5 2.90788 -0.070479 -0.023258 0.081616 -In 2.91446 5.84906 5.84906 -0.056419 0.076594 0.076594 -In 5.84906 2.91446 5.84906 0.076594 -0.056419 0.076594 -In 5.84906 5.84906 2.91446 0.076594 0.076594 -0.056419 -In 2.92543 2.92543 8.70586 -0.067476 -0.067476 0.082129 -In 2.92543 8.70586 2.92543 -0.067476 0.082129 -0.067476 -In 8.70586 2.92543 2.92543 0.082129 -0.067476 -0.067476 -In 2.93279 2.93279 2.93279 0.072369 0.072369 0.072369 -P 8.65829 8.65829 8.65829 0.382288 0.382288 0.382288 -P 10.1135 10.1135 10.1135 0.061952 0.061952 0.061952 -P 10.12845 7.33455 7.33455 -0.091366 -0.085563 -0.085563 -P 7.33455 10.12845 7.33455 -0.085563 -0.091366 -0.085563 -P 7.33455 7.33455 10.12845 -0.085563 -0.085563 -0.091366 -P 1.44915 10.26312 7.34205 0.012324 -0.091559 0.002973 -P 1.44915 7.34205 10.26312 0.012324 0.002973 -0.091559 -P 10.26312 1.44915 7.34205 -0.091559 0.012324 0.002973 -P 10.26312 7.34205 1.44915 -0.091559 0.002973 0.012324 -P 7.34205 1.44915 10.26312 0.002973 0.012324 -0.091559 -P 7.34205 10.26312 1.44915 0.002973 -0.091559 0.012324 -P 10.24503 10.24503 4.43338 0.002321 0.002321 -0.158798 -P 10.24503 4.43338 10.24503 0.002321 -0.158798 0.002321 -P 4.43338 10.24503 10.24503 -0.158798 0.002321 0.002321 -P 7.33203 7.33203 4.34455 -0.101571 -0.101571 0.186221 -P 7.33203 4.34455 7.33203 -0.101571 0.186221 -0.101571 -P 4.34455 7.33203 7.33203 0.186221 -0.101571 -0.101571 -P 1.47647 1.47647 10.21964 -0.132951 -0.132951 0.144046 -P 1.47647 10.21964 1.47647 -0.132951 0.144046 -0.132951 -P 10.21964 1.47647 1.47647 0.144046 -0.132951 -0.132951 -P 1.41173 7.31253 4.43306 0.101833 0.012865 -0.133367 -P 1.41173 4.43306 7.31253 0.101833 -0.133367 0.012865 -P 7.31253 1.41173 4.43306 0.012865 0.101833 -0.133367 -P 4.43306 1.41173 7.31253 -0.133367 0.101833 0.012865 -P 7.31253 4.43306 1.41173 0.012865 -0.133367 0.101833 -P 4.43306 7.31253 1.41173 -0.133367 0.012865 0.101833 -P 10.2557 4.34337 4.34337 -0.049546 0.093455 0.093455 -P 4.34337 10.2557 4.34337 0.093455 -0.049546 0.093455 -P 4.34337 4.34337 10.2557 0.093455 0.093455 -0.049546 -P 1.47345 1.47345 4.38602 -0.081146 -0.081146 0.064448 -P 1.47345 4.38602 1.47345 -0.081146 0.064448 -0.081146 -P 4.38602 1.47345 1.47345 0.064448 -0.081146 -0.081146 -P 4.40575 4.40575 4.40575 -0.096545 -0.096545 -0.096545 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03613454 stress="-11.70389 1.23779 1.23779 1.23779 -11.70389 1.23779 1.23779 1.23779 -11.70389" pbc="T T T" -In 11.67345 11.67345 8.8369 0.004731 0.004731 -0.039393 -In 11.67345 8.8369 11.67345 0.004731 -0.039393 0.004731 -In 8.8369 11.67345 11.67345 -0.039393 0.004731 0.004731 -In -0.03277 8.79124 5.91955 -0.020862 -0.066139 -0.089104 -In -0.03277 5.91955 8.79124 -0.020862 -0.089104 -0.066139 -In 8.79124 -0.03277 5.91955 -0.066139 -0.020862 -0.089104 -In 8.79124 5.91955 -0.03277 -0.066139 -0.089104 -0.020862 -In 5.91955 -0.03277 8.79124 -0.089104 -0.020862 -0.066139 -In 5.91955 8.79124 -0.03277 -0.089104 -0.066139 -0.020862 -In 8.76605 5.79715 5.79715 -0.095267 0.048328 0.048328 -In 5.79715 8.76605 5.79715 0.048328 -0.095267 0.048328 -In 5.79715 5.79715 8.76605 0.048328 0.048328 -0.095267 -In 2.91037 8.81189 8.81189 0.115276 -0.122132 -0.122132 -In 8.81189 2.91037 8.81189 -0.122132 0.115276 -0.122132 -In 8.81189 8.81189 2.91037 -0.122132 -0.122132 0.115276 -In 2.93431 11.70111 11.70111 -0.03743 0.031947 0.031947 -In 11.70111 2.93431 11.70111 0.031947 -0.03743 0.031947 -In 11.70111 11.70111 2.93431 0.031947 0.031947 -0.03743 -In 2.91283 0.00036 5.85633 0.027333 -0.058937 -0.000145 -In 0.00036 2.91283 5.85633 -0.058937 0.027333 -0.000145 -In 2.91283 5.85633 0.00036 0.027333 -0.000145 -0.058937 -In 0.00036 5.85633 2.91283 -0.058937 -0.000145 0.027333 -In 5.85633 2.91283 0.00036 -0.000145 0.027333 -0.058937 -In 5.85633 0.00036 2.91283 -0.000145 -0.058937 0.027333 -In 2.90847 5.85498 5.85498 0.031658 -0.005774 -0.005774 -In 5.85498 2.90847 5.85498 -0.005774 0.031658 -0.005774 -In 5.85498 5.85498 2.90847 -0.005774 -0.005774 0.031658 -In 2.92325 2.92325 8.70432 -0.069097 -0.069097 0.18076 -In 2.92325 8.70432 2.92325 -0.069097 0.18076 -0.069097 -In 8.70432 2.92325 2.92325 0.18076 -0.069097 -0.069097 -In 2.93933 2.93933 2.93933 -0.034775 -0.034775 -0.034775 -P 8.68264 8.68264 8.68264 0.188198 0.188198 0.188198 -P 10.11552 10.11552 10.11552 0.109807 0.109807 0.109807 -P 10.11926 7.3261 7.3261 0.046118 0.046345 0.046345 -P 7.3261 10.11926 7.3261 0.046345 0.046118 0.046345 -P 7.3261 7.3261 10.11926 0.046345 0.046345 0.046118 -P 1.44832 10.25525 7.34278 0.036698 0.024296 -0.008459 -P 1.44832 7.34278 10.25525 0.036698 -0.008459 0.024296 -P 10.25525 1.44832 7.34278 0.024296 0.036698 -0.008459 -P 10.25525 7.34278 1.44832 0.024296 -0.008459 0.036698 -P 7.34278 1.44832 10.25525 -0.008459 0.036698 0.024296 -P 7.34278 10.25525 1.44832 -0.008459 0.024296 0.036698 -P 10.24298 10.24298 4.42626 0.057776 0.057776 -0.118567 -P 10.24298 4.42626 10.24298 0.057776 -0.118567 0.057776 -P 4.42626 10.24298 10.24298 -0.118567 0.057776 0.057776 -P 7.32421 7.32421 4.35631 -0.001798 -0.001798 0.042816 -P 7.32421 4.35631 7.32421 -0.001798 0.042816 -0.001798 -P 4.35631 7.32421 7.32421 0.042816 -0.001798 -0.001798 -P 1.46837 1.46837 10.22838 -0.032152 -0.032152 0.05995 -P 1.46837 10.22838 1.46837 -0.032152 0.05995 -0.032152 -P 10.22838 1.46837 1.46837 0.05995 -0.032152 -0.032152 -P 1.41793 7.31193 4.4261 0.024821 0.039828 -0.074738 -P 1.41793 4.4261 7.31193 0.024821 -0.074738 0.039828 -P 7.31193 1.41793 4.4261 0.039828 0.024821 -0.074738 -P 4.4261 1.41793 7.31193 -0.074738 0.024821 0.039828 -P 7.31193 4.4261 1.41793 0.039828 -0.074738 0.024821 -P 4.4261 7.31193 1.41793 -0.074738 0.039828 0.024821 -P 10.25669 4.34749 4.34749 -0.120956 0.066716 0.066716 -P 4.34749 10.25669 4.34749 0.066716 -0.120956 0.066716 -P 4.34749 4.34749 10.25669 0.066716 0.066716 -0.120956 -P 1.46831 1.46831 4.39234 -0.024204 -0.024204 -0.03199 -P 1.46831 4.39234 1.46831 -0.024204 -0.03199 -0.024204 -P 4.39234 1.46831 1.46831 -0.03199 -0.024204 -0.024204 -P 4.39763 4.39763 4.39763 0.033235 0.033235 0.033235 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03860542 stress="-11.67843 1.47252 1.47252 1.47252 -11.67843 1.47252 1.47252 1.47252 -11.67843" pbc="T T T" -In 11.67447 11.67447 8.83827 -0.00563 -0.00563 -0.062557 -In 11.67447 8.83827 11.67447 -0.00563 -0.062557 -0.00563 -In 8.83827 11.67447 11.67447 -0.062557 -0.00563 -0.00563 -In -0.03209 8.7919 5.91938 -0.034991 -0.084093 -0.096447 -In -0.03209 5.91938 8.7919 -0.034991 -0.096447 -0.084093 -In 8.7919 -0.03209 5.91938 -0.084093 -0.034991 -0.096447 -In 8.7919 5.91938 -0.03209 -0.084093 -0.096447 -0.034991 -In 5.91938 -0.03209 8.7919 -0.096447 -0.034991 -0.084093 -In 5.91938 8.7919 -0.03209 -0.096447 -0.084093 -0.034991 -In 8.76516 5.79851 5.79851 -0.09667 0.032019 0.032019 -In 5.79851 8.76516 5.79851 0.032019 -0.09667 0.032019 -In 5.79851 5.79851 8.76516 0.032019 0.032019 -0.09667 -In 2.91012 8.81253 8.81253 0.130387 -0.143586 -0.143586 -In 8.81253 2.91012 8.81253 -0.143586 0.130387 -0.143586 -In 8.81253 8.81253 2.91012 -0.143586 -0.143586 0.130387 -In 2.93259 11.70214 11.70214 -0.016959 0.022294 0.022294 -In 11.70214 2.93259 11.70214 0.022294 -0.016959 0.022294 -In 11.70214 11.70214 2.93259 0.022294 0.022294 -0.016959 -In 2.91403 0.00047 5.85508 0.014554 -0.067087 0.016647 -In 0.00047 2.91403 5.85508 -0.067087 0.014554 0.016647 -In 2.91403 5.85508 0.00047 0.014554 0.016647 -0.067087 -In 0.00047 5.85508 2.91403 -0.067087 0.016647 0.014554 -In 5.85508 2.91403 0.00047 0.016647 0.014554 -0.067087 -In 5.85508 0.00047 2.91403 0.016647 -0.067087 0.014554 -In 2.90703 5.85641 5.85641 0.052159 -0.025053 -0.025053 -In 5.85641 2.90703 5.85641 -0.025053 0.052159 -0.025053 -In 5.85641 5.85641 2.90703 -0.025053 -0.025053 0.052159 -In 2.92273 2.92273 8.70395 -0.069271 -0.069271 0.204265 -In 2.92273 8.70395 2.92273 -0.069271 0.204265 -0.069271 -In 8.70395 2.92273 2.92273 0.204265 -0.069271 -0.069271 -In 2.9409 2.9409 2.9409 -0.06182 -0.06182 -0.06182 -P 8.6885 8.6885 8.6885 0.141022 0.141022 0.141022 -P 10.116 10.116 10.116 0.121509 0.121509 0.121509 -P 10.11705 7.32406 7.32406 0.080769 0.078995 0.078995 -P 7.32406 10.11705 7.32406 0.078995 0.080769 0.078995 -P 7.32406 7.32406 10.11705 0.078995 0.078995 0.080769 -P 1.44812 10.25335 7.34295 0.042405 0.05201 -0.010825 -P 1.44812 7.34295 10.25335 0.042405 -0.010825 0.05201 -P 10.25335 1.44812 7.34295 0.05201 0.042405 -0.010825 -P 10.25335 7.34295 1.44812 0.05201 -0.010825 0.042405 -P 7.34295 1.44812 10.25335 -0.010825 0.042405 0.05201 -P 7.34295 10.25335 1.44812 -0.010825 0.05201 0.042405 -P 10.24249 10.24249 4.42455 0.071293 0.071293 -0.108634 -P 10.24249 4.42455 10.24249 0.071293 -0.108634 0.071293 -P 4.42455 10.24249 10.24249 -0.108634 0.071293 0.071293 -P 7.32233 7.32233 4.35915 0.021263 0.021263 0.008592 -P 7.32233 4.35915 7.32233 0.021263 0.008592 0.021263 -P 4.35915 7.32233 7.32233 0.008592 0.021263 0.021263 -P 1.46641 1.46641 10.23048 -0.008105 -0.008105 0.040118 -P 1.46641 10.23048 1.46641 -0.008105 0.040118 -0.008105 -P 10.23048 1.46641 1.46641 0.040118 -0.008105 -0.008105 -P 1.41942 7.31178 4.42442 0.006315 0.046028 -0.060621 -P 1.41942 4.42442 7.31178 0.006315 -0.060621 0.046028 -P 7.31178 1.41942 4.42442 0.046028 0.006315 -0.060621 -P 4.42442 1.41942 7.31178 -0.060621 0.006315 0.046028 -P 7.31178 4.42442 1.41942 0.046028 -0.060621 0.006315 -P 4.42442 7.31178 1.41942 -0.060621 0.046028 0.006315 -P 10.25693 4.34848 4.34848 -0.138053 0.060294 0.060294 -P 4.34848 10.25693 4.34848 0.060294 -0.138053 0.060294 -P 4.34848 4.34848 10.25693 0.060294 0.060294 -0.138053 -P 1.46707 1.46707 4.39386 -0.010958 -0.010958 -0.054719 -P 1.46707 4.39386 1.46707 -0.010958 -0.054719 -0.010958 -P 4.39386 1.46707 1.46707 -0.054719 -0.010958 -0.010958 -P 4.39567 4.39567 4.39567 0.065691 0.065691 0.065691 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.05395832 stress="-11.6794 1.38805 1.38805 1.38805 -11.6794 1.38805 1.38805 1.38805 -11.6794" pbc="T T T" -In 11.67473 11.67473 8.83768 -0.00145 -0.00145 -0.0685 -In 11.67473 8.83768 11.67473 -0.00145 -0.0685 -0.00145 -In 8.83768 11.67473 11.67473 -0.0685 -0.00145 -0.00145 -In -0.03245 8.79068 5.91766 -0.029891 -0.069244 -0.090224 -In -0.03245 5.91766 8.79068 -0.029891 -0.090224 -0.069244 -In 8.79068 -0.03245 5.91766 -0.069244 -0.029891 -0.090224 -In 8.79068 5.91766 -0.03245 -0.069244 -0.090224 -0.029891 -In 5.91766 -0.03245 8.79068 -0.090224 -0.029891 -0.069244 -In 5.91766 8.79068 -0.03245 -0.090224 -0.069244 -0.029891 -In 8.76318 5.79954 5.79954 -0.082884 0.036447 0.036447 -In 5.79954 8.76318 5.79954 0.036447 -0.082884 0.036447 -In 5.79954 5.79954 8.76318 0.036447 0.036447 -0.082884 -In 2.91227 8.81029 8.81029 0.114061 -0.125868 -0.125868 -In 8.81029 2.91227 8.81029 -0.125868 0.114061 -0.125868 -In 8.81029 8.81029 2.91227 -0.125868 -0.125868 0.114061 -In 2.93169 11.70289 11.70289 -0.014375 0.020481 0.020481 -In 11.70289 2.93169 11.70289 0.020481 -0.014375 0.020481 -In 11.70289 11.70289 2.93169 0.020481 0.020481 -0.014375 -In 2.9147 -0.00065 5.85492 0.011324 -0.060335 0.013096 -In -0.00065 2.9147 5.85492 -0.060335 0.011324 0.013096 -In 2.9147 5.85492 -0.00065 0.011324 0.013096 -0.060335 -In -0.00065 5.85492 2.9147 -0.060335 0.013096 0.011324 -In 5.85492 2.9147 -0.00065 0.013096 0.011324 -0.060335 -In 5.85492 -0.00065 2.9147 0.013096 -0.060335 0.011324 -In 2.90741 5.85648 5.85648 0.041518 -0.026605 -0.026605 -In 5.85648 2.90741 5.85648 -0.026605 0.041518 -0.026605 -In 5.85648 5.85648 2.90741 -0.026605 -0.026605 0.041518 -In 2.92135 2.92135 8.70733 -0.064421 -0.064421 0.192145 -In 2.92135 8.70733 2.92135 -0.064421 0.192145 -0.064421 -In 8.70733 2.92135 2.92135 0.192145 -0.064421 -0.064421 -In 2.9404 2.9404 2.9404 -0.058146 -0.058146 -0.058146 -P 8.69301 8.69301 8.69301 0.120346 0.120346 0.120346 -P 10.11827 10.11827 10.11827 0.118905 0.118905 0.118905 -P 10.11765 7.3247 7.3247 0.077766 0.080699 0.080699 -P 7.3247 10.11765 7.3247 0.080699 0.077766 0.080699 -P 7.3247 7.3247 10.11765 0.080699 0.080699 0.077766 -P 1.44878 10.25357 7.34283 0.034698 0.036435 -0.014007 -P 1.44878 7.34283 10.25357 0.034698 -0.014007 0.036435 -P 10.25357 1.44878 7.34283 0.036435 0.034698 -0.014007 -P 10.25357 7.34283 1.44878 0.036435 -0.014007 0.034698 -P 7.34283 1.44878 10.25357 -0.014007 0.034698 0.036435 -P 7.34283 10.25357 1.44878 -0.014007 0.036435 0.034698 -P 10.24354 10.24354 4.42207 0.059816 0.059816 -0.094589 -P 10.24354 4.42207 10.24354 0.059816 -0.094589 0.059816 -P 4.42207 10.24354 10.24354 -0.094589 0.059816 0.059816 -P 7.32202 7.32202 4.3603 0.014596 0.014596 0.005102 -P 7.32202 4.3603 7.32202 0.014596 0.005102 0.014596 -P 4.3603 7.32202 7.32202 0.005102 0.014596 0.014596 -P 1.46558 1.46558 10.23192 -0.008874 -0.008874 0.035695 -P 1.46558 10.23192 1.46558 -0.008874 0.035695 -0.008874 -P 10.23192 1.46558 1.46558 0.035695 -0.008874 -0.008874 -P 1.42006 7.31252 4.42278 0.009696 0.038479 -0.053684 -P 1.42006 4.42278 7.31252 0.009696 -0.053684 0.038479 -P 7.31252 1.42006 4.42278 0.038479 0.009696 -0.053684 -P 4.42278 1.42006 7.31252 -0.053684 0.009696 0.038479 -P 7.31252 4.42278 1.42006 0.038479 -0.053684 0.009696 -P 4.42278 7.31252 1.42006 -0.053684 0.038479 0.009696 -P 10.25464 4.34986 4.34986 -0.126059 0.056505 0.056505 -P 4.34986 10.25464 4.34986 0.056505 -0.126059 0.056505 -P 4.34986 4.34986 10.25464 0.056505 0.056505 -0.126059 -P 1.46644 1.46644 4.39346 -0.004519 -0.004519 -0.046062 -P 1.46644 4.39346 1.46644 -0.004519 -0.046062 -0.004519 -P 4.39346 1.46644 1.46644 -0.046062 -0.004519 -0.004519 -P 4.39611 4.39611 4.39611 0.058771 0.058771 0.058771 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.09040388 stress="-11.67691 1.13311 1.13311 1.13311 -11.67691 1.13311 1.13311 1.13311 -11.67691" pbc="T T T" -In 11.67551 11.67551 8.83591 0.011286 0.011286 -0.086536 -In 11.67551 8.83591 11.67551 0.011286 -0.086536 0.011286 -In 8.83591 11.67551 11.67551 -0.086536 0.011286 0.011286 -In -0.03354 8.78704 5.91251 -0.015078 -0.025307 -0.07186 -In -0.03354 5.91251 8.78704 -0.015078 -0.07186 -0.025307 -In 8.78704 -0.03354 5.91251 -0.025307 -0.015078 -0.07186 -In 8.78704 5.91251 -0.03354 -0.025307 -0.07186 -0.015078 -In 5.91251 -0.03354 8.78704 -0.07186 -0.015078 -0.025307 -In 5.91251 8.78704 -0.03354 -0.07186 -0.025307 -0.015078 -In 8.75725 5.80264 5.80264 -0.041002 0.049786 0.049786 -In 5.80264 8.75725 5.80264 0.049786 -0.041002 0.049786 -In 5.80264 5.80264 8.75725 0.049786 0.049786 -0.041002 -In 2.91874 8.80356 8.80356 0.064863 -0.072365 -0.072365 -In 8.80356 2.91874 8.80356 -0.072365 0.064863 -0.072365 -In 8.80356 8.80356 2.91874 -0.072365 -0.072365 0.064863 -In 2.92898 11.70513 11.70513 -0.006772 0.01527 0.01527 -In 11.70513 2.92898 11.70513 0.01527 -0.006772 0.01527 -In 11.70513 11.70513 2.92898 0.01527 0.01527 -0.006772 -In 2.91672 -0.004 5.85445 0.002033 -0.040203 0.002622 -In -0.004 2.91672 5.85445 -0.040203 0.002033 0.002622 -In 2.91672 5.85445 -0.004 0.002033 0.002622 -0.040203 -In -0.004 5.85445 2.91672 -0.040203 0.002622 0.002033 -In 5.85445 2.91672 -0.004 0.002622 0.002033 -0.040203 -In 5.85445 -0.004 2.91672 0.002622 -0.040203 0.002033 -In 2.90857 5.85671 5.85671 0.010008 -0.03126 -0.03126 -In 5.85671 2.90857 5.85671 -0.03126 0.010008 -0.03126 -In 5.85671 5.85671 2.90857 -0.03126 -0.03126 0.010008 -In 2.91722 2.91722 8.71748 -0.049398 -0.049398 0.15551 -In 2.91722 8.71748 2.91722 -0.049398 0.15551 -0.049398 -In 8.71748 2.91722 2.91722 0.15551 -0.049398 -0.049398 -In 2.93889 2.93889 2.93889 -0.047353 -0.047353 -0.047353 -P 8.70653 8.70653 8.70653 0.058593 0.058593 0.058593 -P 10.12505 10.12505 10.12505 0.111374 0.111374 0.111374 -P 10.11946 7.3266 7.3266 0.068658 0.08574 0.08574 -P 7.3266 10.11946 7.3266 0.08574 0.068658 0.08574 -P 7.3266 7.3266 10.11946 0.08574 0.08574 0.068658 -P 1.45076 10.25424 7.34246 0.012102 -0.009894 -0.023099 -P 1.45076 7.34246 10.25424 0.012102 -0.023099 -0.009894 -P 10.25424 1.45076 7.34246 -0.009894 0.012102 -0.023099 -P 10.25424 7.34246 1.45076 -0.009894 -0.023099 0.012102 -P 7.34246 1.45076 10.25424 -0.023099 0.012102 -0.009894 -P 7.34246 10.25424 1.45076 -0.023099 -0.009894 0.012102 -P 10.2467 10.2467 4.41463 0.024775 0.024775 -0.052396 -P 10.2467 4.41463 10.2467 0.024775 -0.052396 0.024775 -P 4.41463 10.2467 10.2467 -0.052396 0.024775 0.024775 -P 7.32112 7.32112 4.36376 -0.00594 -0.00594 -0.005248 -P 7.32112 4.36376 7.32112 -0.00594 -0.005248 -0.00594 -P 4.36376 7.32112 7.32112 -0.005248 -0.00594 -0.00594 -P 1.46308 1.46308 10.23623 -0.011479 -0.011479 0.022298 -P 1.46308 10.23623 1.46308 -0.011479 0.022298 -0.011479 -P 10.23623 1.46308 1.46308 0.022298 -0.011479 -0.011479 -P 1.42197 7.31474 4.41787 0.019742 0.015976 -0.03306 -P 1.42197 4.41787 7.31474 0.019742 -0.03306 0.015976 -P 7.31474 1.42197 4.41787 0.015976 0.019742 -0.03306 -P 4.41787 1.42197 7.31474 -0.03306 0.019742 0.015976 -P 7.31474 4.41787 1.42197 0.015976 -0.03306 0.019742 -P 4.41787 7.31474 1.42197 -0.03306 0.015976 0.019742 -P 10.24777 4.35403 4.35403 -0.090226 0.044671 0.044671 -P 4.35403 10.24777 4.35403 0.044671 -0.090226 0.044671 -P 4.35403 4.35403 10.24777 0.044671 0.044671 -0.090226 -P 1.46456 1.46456 4.39226 0.014972 0.014972 -0.020104 -P 1.46456 4.39226 1.46456 0.014972 -0.020104 0.014972 -P 4.39226 1.46456 1.46456 -0.020104 0.014972 0.014972 -P 4.39742 4.39742 4.39742 0.038272 0.038272 0.038272 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.11989242 stress="-11.62667 0.61661 0.61661 0.61661 -11.62667 0.61661 0.61661 0.61661 -11.62667" pbc="T T T" -In 11.67709 11.67709 8.83236 0.037158 0.037158 -0.123121 -In 11.67709 8.83236 11.67709 0.037158 -0.123121 0.037158 -In 8.83236 11.67709 11.67709 -0.123121 0.037158 0.037158 -In -0.03572 8.77975 5.90219 0.012688 0.06027 -0.036163 -In -0.03572 5.90219 8.77975 0.012688 -0.036163 0.06027 -In 8.77975 -0.03572 5.90219 0.06027 0.012688 -0.036163 -In 8.77975 5.90219 -0.03572 0.06027 -0.036163 0.012688 -In 5.90219 -0.03572 8.77975 -0.036163 0.012688 0.06027 -In 5.90219 8.77975 -0.03572 -0.036163 0.06027 0.012688 -In 8.74537 5.80885 5.80885 0.047001 0.07578 0.07578 -In 5.80885 8.74537 5.80885 0.07578 0.047001 0.07578 -In 5.80885 5.80885 8.74537 0.07578 0.07578 0.047001 -In 2.93166 8.79011 8.79011 -0.036682 0.039488 0.039488 -In 8.79011 2.93166 8.79011 0.039488 -0.036682 0.039488 -In 8.79011 8.79011 2.93166 0.039488 0.039488 -0.036682 -In 2.92356 0.00211 0.00211 0.0094 0.00481 0.00481 -In 0.00211 2.92356 0.00211 0.00481 0.0094 0.00481 -In 0.00211 0.00211 2.92356 0.00481 0.00481 0.0094 -In 2.92077 -0.0107 5.8535 -0.015518 0.000339 -0.017526 -In -0.0107 2.92077 5.8535 0.000339 -0.015518 -0.017526 -In 2.92077 5.8535 -0.0107 -0.015518 -0.017526 0.000339 -In -0.0107 5.8535 2.92077 0.000339 -0.017526 -0.015518 -In 5.8535 2.92077 -0.0107 -0.017526 -0.015518 0.000339 -In 5.8535 -0.0107 2.92077 -0.017526 0.000339 -0.015518 -In 2.91088 5.85716 5.85716 -0.051896 -0.040805 -0.040805 -In 5.85716 2.91088 5.85716 -0.040805 -0.051896 -0.040805 -In 5.85716 5.85716 2.91088 -0.040805 -0.040805 -0.051896 -In 2.90895 2.90895 8.73777 -0.017148 -0.017148 0.082171 -In 2.90895 8.73777 2.90895 -0.017148 0.082171 -0.017148 -In 8.73777 2.90895 2.90895 0.082171 -0.017148 -0.017148 -In 2.93586 2.93586 2.93586 -0.026714 -0.026714 -0.026714 -P 8.73357 8.73357 8.73357 -0.064008 -0.064008 -0.064008 -P 10.13863 10.13863 10.13863 0.097256 0.097256 0.097256 -P 10.12309 7.33042 7.33042 0.050167 0.095101 0.095101 -P 7.33042 10.12309 7.33042 0.095101 0.050167 0.095101 -P 7.33042 7.33042 10.12309 0.095101 0.095101 0.050167 -P 1.45471 10.25557 7.34171 -0.030967 -0.100892 -0.039462 -P 1.45471 7.34171 10.25557 -0.030967 -0.039462 -0.100892 -P 10.25557 1.45471 7.34171 -0.100892 -0.030967 -0.039462 -P 10.25557 7.34171 1.45471 -0.100892 -0.039462 -0.030967 -P 7.34171 1.45471 10.25557 -0.039462 -0.030967 -0.100892 -P 7.34171 10.25557 1.45471 -0.039462 -0.100892 -0.030967 -P 10.25301 10.25301 4.39977 -0.04812 -0.04812 0.032192 -P 10.25301 4.39977 10.25301 -0.04812 0.032192 -0.04812 -P 4.39977 10.25301 10.25301 0.032192 -0.04812 -0.04812 -P 7.3193 7.3193 4.37068 -0.049557 -0.049557 -0.025761 -P 7.3193 4.37068 7.3193 -0.049557 -0.025761 -0.049557 -P 4.37068 7.3193 7.3193 -0.025761 -0.049557 -0.049557 -P 1.45809 1.45809 10.24486 -0.018193 -0.018193 -0.00525 -P 1.45809 10.24486 1.45809 -0.018193 -0.00525 -0.018193 -P 10.24486 1.45809 1.45809 -0.00525 -0.018193 -0.018193 -P 1.4258 7.31919 4.40804 0.039138 -0.028508 0.007287 -P 1.4258 4.40804 7.31919 0.039138 0.007287 -0.028508 -P 7.31919 1.4258 4.40804 -0.028508 0.039138 0.007287 -P 4.40804 1.4258 7.31919 0.007287 0.039138 -0.028508 -P 7.31919 4.40804 1.4258 -0.028508 0.007287 0.039138 -P 4.40804 7.31919 1.4258 0.007287 -0.028508 0.039138 -P 10.23403 4.36236 4.36236 -0.019661 0.018789 0.018789 -P 4.36236 10.23403 4.36236 0.018789 -0.019661 0.018789 -P 4.36236 4.36236 10.23403 0.018789 0.018789 -0.019661 -P 1.46079 1.46079 4.38985 0.054537 0.054537 0.031589 -P 1.46079 4.38985 1.46079 0.054537 0.031589 0.054537 -P 4.38985 1.46079 1.46079 0.031589 0.054537 0.054537 -P 4.40004 4.40004 4.40004 -0.00173 -0.00173 -0.00173 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.13798282 stress="-11.56533 0.57931 0.57931 0.57931 -11.56533 0.57931 0.57931 0.57931 -11.56533" pbc="T T T" -In 11.67921 11.67921 8.82567 0.020686 0.020686 -0.105541 -In 11.67921 8.82567 11.67921 0.020686 -0.105541 0.020686 -In 8.82567 11.67921 11.67921 -0.105541 0.020686 0.020686 -In -0.03558 8.78109 5.89823 0.01488 0.029398 -0.031556 -In -0.03558 5.89823 8.78109 0.01488 -0.031556 0.029398 -In 8.78109 -0.03558 5.89823 0.029398 0.01488 -0.031556 -In 8.78109 5.89823 -0.03558 0.029398 -0.031556 0.01488 -In 5.89823 -0.03558 8.78109 -0.031556 0.01488 0.029398 -In 5.89823 8.78109 -0.03558 -0.031556 0.029398 0.01488 -In 8.74509 5.81383 5.81383 0.052862 0.07643 0.07643 -In 5.81383 8.74509 5.81383 0.07643 0.052862 0.07643 -In 5.81383 5.81383 8.74509 0.07643 0.07643 0.052862 -In 2.93266 8.78913 8.78913 -0.034053 0.023586 0.023586 -In 8.78913 2.93266 8.78913 0.023586 -0.034053 0.023586 -In 8.78913 8.78913 2.93266 0.023586 0.023586 -0.034053 -In 2.92285 0.0033 0.0033 0.02901 0.00379 0.00379 -In 0.0033 2.92285 0.0033 0.00379 0.02901 0.00379 -In 0.0033 0.0033 2.92285 0.00379 0.00379 0.02901 -In 2.92089 -0.01212 5.85246 -0.005454 -0.004013 -0.005924 -In -0.01212 2.92089 5.85246 -0.004013 -0.005454 -0.005924 -In 2.92089 5.85246 -0.01212 -0.005454 -0.005924 -0.004013 -In -0.01212 5.85246 2.92089 -0.004013 -0.005924 -0.005454 -In 5.85246 2.92089 -0.01212 -0.005924 -0.005454 -0.004013 -In 5.85246 -0.01212 2.92089 -0.005924 -0.004013 -0.005454 -In 2.90887 5.85529 5.85529 -0.034368 -0.036565 -0.036565 -In 5.85529 2.90887 5.85529 -0.036565 -0.034368 -0.036565 -In 5.85529 5.85529 2.90887 -0.036565 -0.036565 -0.034368 -In 2.90635 2.90635 8.74608 0.00141 0.00141 0.038237 -In 2.90635 8.74608 2.90635 0.00141 0.038237 0.00141 -In 8.74608 2.90635 2.90635 0.038237 0.00141 0.00141 -In 2.93392 2.93392 2.93392 0.000935 0.000935 0.000935 -P 8.73628 8.73628 8.73628 -0.039167 -0.039167 -0.039167 -P 10.14622 10.14622 10.14622 0.078015 0.078015 0.078015 -P 10.12628 7.33582 7.33582 0.035721 0.070304 0.070304 -P 7.33582 10.12628 7.33582 0.070304 0.035721 0.070304 -P 7.33582 7.33582 10.12628 0.070304 0.070304 0.035721 -P 1.45407 10.25099 7.33965 -0.015032 -0.065983 -0.040079 -P 1.45407 7.33965 10.25099 -0.015032 -0.040079 -0.065983 -P 10.25099 1.45407 7.33965 -0.065983 -0.015032 -0.040079 -P 10.25099 7.33965 1.45407 -0.065983 -0.040079 -0.015032 -P 7.33965 1.45407 10.25099 -0.040079 -0.015032 -0.065983 -P 7.33965 10.25099 1.45407 -0.040079 -0.065983 -0.015032 -P 10.25205 10.25205 4.39813 -0.034905 -0.034905 0.017582 -P 10.25205 4.39813 10.25205 -0.034905 0.017582 -0.034905 -P 4.39813 10.25205 10.25205 0.017582 -0.034905 -0.034905 -P 7.31652 7.31652 4.37092 -0.031041 -0.031041 -0.030856 -P 7.31652 4.37092 7.31652 -0.031041 -0.030856 -0.031041 -P 4.37092 7.31652 7.31652 -0.030856 -0.031041 -0.031041 -P 1.45614 1.45614 10.24645 -0.018657 -0.018657 -0.007972 -P 1.45614 10.24645 1.45614 -0.018657 -0.007972 -0.018657 -P 10.24645 1.45614 1.45614 -0.007972 -0.018657 -0.018657 -P 1.42851 7.31877 4.40629 0.015931 -0.012723 -0.004612 -P 1.42851 4.40629 7.31877 0.015931 -0.004612 -0.012723 -P 7.31877 1.42851 4.40629 -0.012723 0.015931 -0.004612 -P 4.40629 1.42851 7.31877 -0.004612 0.015931 -0.012723 -P 7.31877 4.40629 1.42851 -0.012723 -0.004612 0.015931 -P 4.40629 7.31877 1.42851 -0.004612 -0.012723 0.015931 -P 10.23014 4.36505 4.36505 0.006447 0.016329 0.016329 -P 4.36505 10.23014 4.36505 0.016329 0.006447 0.016329 -P 4.36505 4.36505 10.23014 0.016329 0.016329 0.006447 -P 1.46261 1.46261 4.39085 0.030692 0.030692 0.022798 -P 1.46261 4.39085 1.46261 0.030692 0.022798 0.030692 -P 4.39085 1.46261 1.46261 0.022798 0.030692 0.030692 -P 4.40051 4.40051 4.40051 -0.023429 -0.023429 -0.023429 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.15660174 stress="-11.45401 0.48691 0.48691 0.48691 -11.45401 0.48691 0.48691 0.48691 -11.45401" pbc="T T T" -In 11.68452 11.68452 8.80898 -0.02055 -0.02055 -0.06116 -In 11.68452 8.80898 11.68452 -0.02055 -0.06116 -0.02055 -In 8.80898 11.68452 11.68452 -0.06116 -0.02055 -0.02055 -In -0.03522 8.78443 5.88837 0.020048 -0.047822 -0.019381 -In -0.03522 5.88837 8.78443 0.020048 -0.019381 -0.047822 -In 8.78443 -0.03522 5.88837 -0.047822 0.020048 -0.019381 -In 8.78443 5.88837 -0.03522 -0.047822 -0.019381 0.020048 -In 5.88837 -0.03522 8.78443 -0.019381 0.020048 -0.047822 -In 5.88837 8.78443 -0.03522 -0.019381 -0.047822 0.020048 -In 8.74439 5.82625 5.82625 0.067198 0.077831 0.077831 -In 5.82625 8.74439 5.82625 0.077831 0.067198 0.077831 -In 5.82625 5.82625 8.74439 0.077831 0.077831 0.067198 -In 2.93516 8.78668 8.78668 -0.027885 -0.016207 -0.016207 -In 8.78668 2.93516 8.78668 -0.016207 -0.027885 -0.016207 -In 8.78668 8.78668 2.93516 -0.016207 -0.016207 -0.027885 -In 2.92109 0.00628 0.00628 0.07837 0.000668 0.000668 -In 0.00628 2.92109 0.00628 0.000668 0.07837 0.000668 -In 0.00628 0.00628 2.92109 0.000668 0.000668 0.07837 -In 2.92118 -0.01567 5.84985 0.019429 -0.014449 0.022819 -In -0.01567 2.92118 5.84985 -0.014449 0.019429 0.022819 -In 2.92118 5.84985 -0.01567 0.019429 0.022819 -0.014449 -In -0.01567 5.84985 2.92118 -0.014449 0.022819 0.019429 -In 5.84985 2.92118 -0.01567 0.022819 0.019429 -0.014449 -In 5.84985 -0.01567 2.92118 0.022819 -0.014449 0.019429 -In 2.90387 5.85063 5.85063 0.008574 -0.026091 -0.026091 -In 5.85063 2.90387 5.85063 -0.026091 0.008574 -0.026091 -In 5.85063 5.85063 2.90387 -0.026091 -0.026091 0.008574 -In 2.89987 2.89987 8.76681 0.051121 0.051121 -0.072264 -In 2.89987 8.76681 2.89987 0.051121 -0.072264 0.051121 -In 8.76681 2.89987 2.89987 -0.072264 0.051121 0.051121 -In 2.92909 2.92909 2.92909 0.06863 0.06863 0.06863 -P 8.74305 8.74305 8.74305 0.02072 0.02072 0.02072 -P 10.16517 10.16517 10.16517 0.032059 0.032059 0.032059 -P 10.13425 7.34929 7.34929 0.000143 0.009193 0.009193 -P 7.34929 10.13425 7.34929 0.009193 0.000143 0.009193 -P 7.34929 7.34929 10.13425 0.009193 0.009193 0.000143 -P 1.45246 10.23958 7.33451 0.024284 0.021231 -0.040419 -P 1.45246 7.33451 10.23958 0.024284 -0.040419 0.021231 -P 10.23958 1.45246 7.33451 0.021231 0.024284 -0.040419 -P 10.23958 7.33451 1.45246 0.021231 -0.040419 0.024284 -P 7.33451 1.45246 10.23958 -0.040419 0.024284 0.021231 -P 7.33451 10.23958 1.45246 -0.040419 0.021231 0.024284 -P 10.24964 10.24964 4.39405 -0.002232 -0.002232 -0.019009 -P 10.24964 4.39405 10.24964 -0.002232 -0.019009 -0.002232 -P 4.39405 10.24964 10.24964 -0.019009 -0.002232 -0.002232 -P 7.3096 7.3096 4.37153 0.014926 0.014926 -0.042553 -P 7.3096 4.37153 7.3096 0.014926 -0.042553 0.014926 -P 4.37153 7.3096 7.3096 -0.042553 0.014926 0.014926 -P 1.45128 1.45128 10.25043 -0.021852 -0.021852 -0.014392 -P 1.45128 10.25043 1.45128 -0.021852 -0.014392 -0.021852 -P 10.25043 1.45128 1.45128 -0.014392 -0.021852 -0.021852 -P 1.43526 7.31772 4.40191 -0.041952 0.027148 -0.034991 -P 1.43526 4.40191 7.31772 -0.041952 -0.034991 0.027148 -P 7.31772 1.43526 4.40191 0.027148 -0.041952 -0.034991 -P 4.40191 1.43526 7.31772 -0.034991 -0.041952 0.027148 -P 7.31772 4.40191 1.43526 0.027148 -0.034991 -0.041952 -P 4.40191 7.31772 1.43526 -0.034991 0.027148 -0.041952 -P 10.22043 4.37177 4.37177 0.070472 0.008736 0.008736 -P 4.37177 10.22043 4.37177 0.008736 0.070472 0.008736 -P 4.37177 4.37177 10.22043 0.008736 0.008736 0.070472 -P 1.46715 1.46715 4.39336 -0.028585 -0.028585 0.001838 -P 1.46715 4.39336 1.46715 -0.028585 0.001838 -0.028585 -P 4.39336 1.46715 1.46715 0.001838 -0.028585 -0.028585 -P 4.4017 4.4017 4.4017 -0.076542 -0.076542 -0.076542 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.16958023 stress="-11.44755 0.61592 0.61592 0.61592 -11.44755 0.61592 0.61592 0.61592 -11.44755" pbc="T T T" -In 11.68488 11.68488 8.79877 -0.013428 -0.013428 -0.030073 -In 11.68488 8.79877 11.68488 -0.013428 -0.030073 -0.013428 -In 8.79877 11.68488 11.68488 -0.030073 -0.013428 -0.013428 -In -0.03365 8.78214 5.88354 0.004634 -0.031101 -0.008333 -In -0.03365 5.88354 8.78214 0.004634 -0.008333 -0.031101 -In 8.78214 -0.03365 5.88354 -0.031101 0.004634 -0.008333 -In 8.78214 5.88354 -0.03365 -0.031101 -0.008333 0.004634 -In 5.88354 -0.03365 8.78214 -0.008333 0.004634 -0.031101 -In 5.88354 8.78214 -0.03365 -0.008333 -0.031101 0.004634 -In 8.749 5.83619 5.83619 0.037913 0.028871 0.028871 -In 5.83619 8.749 5.83619 0.028871 0.037913 0.028871 -In 5.83619 5.83619 8.749 0.028871 0.028871 0.037913 -In 2.93402 8.78466 8.78466 -0.033044 -0.009513 -0.009513 -In 8.78466 2.93402 8.78466 -0.009513 -0.033044 -0.009513 -In 8.78466 8.78466 2.93402 -0.009513 -0.009513 -0.033044 -In 2.92613 0.00737 0.00737 0.022298 -0.00668 -0.00668 -In 0.00737 2.92613 0.00737 -0.00668 0.022298 -0.00668 -In 0.00737 0.00737 2.92613 -0.00668 -0.00668 0.022298 -In 2.92269 -0.01794 5.85059 0.004758 0.004378 0.0048 -In -0.01794 2.92269 5.85059 0.004378 0.004758 0.0048 -In 2.92269 5.85059 -0.01794 0.004758 0.0048 0.004378 -In -0.01794 5.85059 2.92269 0.004378 0.0048 0.004758 -In 5.85059 2.92269 -0.01794 0.0048 0.004758 0.004378 -In 5.85059 -0.01794 2.92269 0.0048 0.004378 0.004758 -In 2.90275 5.84712 5.84712 -0.010723 -0.011864 -0.011864 -In 5.84712 2.90275 5.84712 -0.011864 -0.010723 -0.011864 -In 5.84712 5.84712 2.90275 -0.011864 -0.011864 -0.010723 -In 2.90131 2.90131 8.76879 0.033705 0.033705 -0.033744 -In 2.90131 8.76879 2.90131 0.033705 -0.033744 0.033705 -In 8.76879 2.90131 2.90131 -0.033744 0.033705 0.033705 -In 2.93237 2.93237 2.93237 0.003227 0.003227 0.003227 -P 8.7469 8.7469 8.7469 0.048951 0.048951 0.048951 -P 10.17407 10.17407 10.17407 -0.004915 -0.004915 -0.004915 -P 10.13703 7.35464 7.35464 0.021598 0.009564 0.009564 -P 7.35464 10.13703 7.35464 0.009564 0.021598 0.009564 -P 7.35464 7.35464 10.13703 0.009564 0.009564 0.021598 -P 1.45365 10.23714 7.32981 0.012029 0.014623 -0.027891 -P 1.45365 7.32981 10.23714 0.012029 -0.027891 0.014623 -P 10.23714 1.45365 7.32981 0.014623 0.012029 -0.027891 -P 10.23714 7.32981 1.45365 0.014623 -0.027891 0.012029 -P 7.32981 1.45365 10.23714 -0.027891 0.012029 0.014623 -P 7.32981 10.23714 1.45365 -0.027891 0.014623 0.012029 -P 10.24864 10.24864 4.39126 -0.011504 -0.011504 0.000167 -P 10.24864 4.39126 10.24864 -0.011504 0.000167 -0.011504 -P 4.39126 10.24864 10.24864 0.000167 -0.011504 -0.011504 -P 7.30827 7.30827 4.36866 0.008754 0.008754 0.00187 -P 7.30827 4.36866 7.30827 0.008754 0.00187 0.008754 -P 4.36866 7.30827 7.30827 0.00187 0.008754 0.008754 -P 1.44802 1.44802 10.25077 0.004527 0.004527 -0.026478 -P 1.44802 10.25077 1.44802 0.004527 -0.026478 0.004527 -P 10.25077 1.44802 1.44802 -0.026478 0.004527 0.004527 -P 1.43458 7.31931 4.39786 -0.018741 -0.001011 -0.015033 -P 1.43458 4.39786 7.31931 -0.018741 -0.015033 -0.001011 -P 7.31931 1.43458 4.39786 -0.001011 -0.018741 -0.015033 -P 4.39786 1.43458 7.31931 -0.015033 -0.018741 -0.001011 -P 7.31931 4.39786 1.43458 -0.001011 -0.015033 -0.018741 -P 4.39786 7.31931 1.43458 -0.015033 -0.001011 -0.018741 -P 10.22214 4.37473 4.37473 0.031889 0.02107 0.02107 -P 4.37473 10.22214 4.37473 0.02107 0.031889 0.02107 -P 4.37473 4.37473 10.22214 0.02107 0.02107 0.031889 -P 1.46666 1.46666 4.39437 -0.00702 -0.00702 0.016569 -P 1.46666 4.39437 1.46666 -0.00702 0.016569 -0.00702 -P 4.39437 1.46666 1.46666 0.016569 -0.00702 -0.00702 -P 4.39659 4.39659 4.39659 -0.024697 -0.024697 -0.024697 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17233921 stress="-11.44202 0.71135 0.71135 0.71135 -11.44202 0.71135 0.71135 0.71135 -11.44202" pbc="T T T" -In 11.68514 11.68514 8.7914 -0.008712 -0.008712 -0.007936 -In 11.68514 8.7914 11.68514 -0.008712 -0.007936 -0.008712 -In 8.7914 11.68514 11.68514 -0.007936 -0.008712 -0.008712 -In -0.03251 8.78049 5.88006 -0.006569 -0.018981 -0.000243 -In -0.03251 5.88006 8.78049 -0.006569 -0.000243 -0.018981 -In 8.78049 -0.03251 5.88006 -0.018981 -0.006569 -0.000243 -In 8.78049 5.88006 -0.03251 -0.018981 -0.000243 -0.006569 -In 5.88006 -0.03251 8.78049 -0.000243 -0.006569 -0.018981 -In 5.88006 8.78049 -0.03251 -0.000243 -0.018981 -0.006569 -In 8.75232 5.84336 5.84336 0.016095 -0.006392 -0.006392 -In 5.84336 8.75232 5.84336 -0.006392 0.016095 -0.006392 -In 5.84336 5.84336 8.75232 -0.006392 -0.006392 0.016095 -In 2.93319 8.7832 8.7832 -0.036895 -0.004678 -0.004678 -In 8.7832 2.93319 8.7832 -0.004678 -0.036895 -0.004678 -In 8.7832 8.7832 2.93319 -0.004678 -0.004678 -0.036895 -In 2.92977 0.00815 0.00815 -0.018117 -0.012234 -0.012234 -In 0.00815 2.92977 0.00815 -0.012234 -0.018117 -0.012234 -In 0.00815 0.00815 2.92977 -0.012234 -0.012234 -0.018117 -In 2.92378 -0.01958 5.85112 -0.005806 0.018018 -0.008125 -In -0.01958 2.92378 5.85112 0.018018 -0.005806 -0.008125 -In 2.92378 5.85112 -0.01958 -0.005806 -0.008125 0.018018 -In -0.01958 5.85112 2.92378 0.018018 -0.008125 -0.005806 -In 5.85112 2.92378 -0.01958 -0.008125 -0.005806 0.018018 -In 5.85112 -0.01958 2.92378 -0.008125 0.018018 -0.005806 -In 2.90195 5.8446 5.8446 -0.024582 -0.001552 -0.001552 -In 5.8446 2.90195 5.8446 -0.001552 -0.024582 -0.001552 -In 5.8446 5.8446 2.90195 -0.001552 -0.001552 -0.024582 -In 2.90235 2.90235 8.77022 0.021297 0.021297 -0.006205 -In 2.90235 8.77022 2.90235 0.021297 -0.006205 0.021297 -In 8.77022 2.90235 2.90235 -0.006205 0.021297 0.021297 -In 2.93473 2.93473 2.93473 -0.045851 -0.045851 -0.045851 -P 8.74967 8.74967 8.74967 0.068948 0.068948 0.068948 -P 10.18049 10.18049 10.18049 -0.031136 -0.031136 -0.031136 -P 10.13903 7.35849 7.35849 0.037474 0.010308 0.010308 -P 7.35849 10.13903 7.35849 0.010308 0.037474 0.010308 -P 7.35849 7.35849 10.13903 0.010308 0.010308 0.037474 -P 1.45451 10.23539 7.32641 0.003122 0.009787 -0.018796 -P 1.45451 7.32641 10.23539 0.003122 -0.018796 0.009787 -P 10.23539 1.45451 7.32641 0.009787 0.003122 -0.018796 -P 10.23539 7.32641 1.45451 0.009787 -0.018796 0.003122 -P 7.32641 1.45451 10.23539 -0.018796 0.003122 0.009787 -P 7.32641 10.23539 1.45451 -0.018796 0.009787 0.003122 -P 10.24792 10.24792 4.38925 -0.018213 -0.018213 0.013904 -P 10.24792 4.38925 10.24792 -0.018213 0.013904 -0.018213 -P 4.38925 10.24792 10.24792 0.013904 -0.018213 -0.018213 -P 7.30731 7.30731 4.3666 0.004559 0.004559 0.034357 -P 7.30731 4.3666 7.30731 0.004559 0.034357 0.004559 -P 4.3666 7.30731 7.30731 0.034357 0.004559 0.004559 -P 1.44566 1.44566 10.25102 0.023491 0.023491 -0.035024 -P 1.44566 10.25102 1.44566 0.023491 -0.035024 0.023491 -P 10.25102 1.44566 1.44566 -0.035024 0.023491 0.023491 -P 1.43408 7.32046 4.39494 -0.002002 -0.021431 -0.000913 -P 1.43408 4.39494 7.32046 -0.002002 -0.000913 -0.021431 -P 7.32046 1.43408 4.39494 -0.021431 -0.002002 -0.000913 -P 4.39494 1.43408 7.32046 -0.000913 -0.002002 -0.021431 -P 7.32046 4.39494 1.43408 -0.021431 -0.000913 -0.002002 -P 4.39494 7.32046 1.43408 -0.000913 -0.021431 -0.002002 -P 10.22338 4.37687 4.37687 0.004344 0.029829 0.029829 -P 4.37687 10.22338 4.37687 0.029829 0.004344 0.029829 -P 4.37687 4.37687 10.22338 0.029829 0.029829 0.004344 -P 1.46631 1.46631 4.39509 0.008625 0.008625 0.027318 -P 1.46631 4.39509 1.46631 0.008625 0.027318 0.008625 -P 4.39509 1.46631 1.46631 0.027318 0.008625 0.008625 -P 4.3929 4.3929 4.3929 0.014532 0.014532 0.014532 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61834593 stress="-14.41022 -1.36658 -1.36658 -1.36658 -14.41022 -1.36658 -1.36658 -1.36658 -14.41022" pbc="T T T" -In 11.58241 11.58241 8.78844 0.030924 0.030924 0.02709 -In 11.58241 8.78844 11.58241 0.030924 0.02709 0.030924 -In 8.78844 11.58241 11.58241 0.02709 0.030924 0.030924 -In 0.03514 8.81469 5.86703 -0.012626 -0.003826 0.007875 -In 0.03514 5.86703 8.81469 -0.012626 0.007875 -0.003826 -In 8.81469 0.03514 5.86703 -0.003826 -0.012626 0.007875 -In 8.81469 5.86703 0.03514 -0.003826 0.007875 -0.012626 -In 5.86703 0.03514 8.81469 0.007875 -0.012626 -0.003826 -In 5.86703 8.81469 0.03514 0.007875 -0.003826 -0.012626 -In 8.80822 5.89606 5.89606 -0.013749 -0.041581 -0.041581 -In 5.89606 8.80822 5.89606 -0.041581 -0.013749 -0.041581 -In 5.89606 5.89606 8.80822 -0.041581 -0.041581 -0.013749 -In 2.93937 8.78394 8.78394 0.008145 -0.003704 -0.003704 -In 8.78394 2.93937 8.78394 -0.003704 0.008145 -0.003704 -In 8.78394 8.78394 2.93937 -0.003704 -0.003704 0.008145 -In 2.90241 11.70132 11.70132 -0.028147 -0.005498 -0.005498 -In 11.70132 2.90241 11.70132 -0.005498 -0.028147 -0.005498 -In 11.70132 11.70132 2.90241 -0.005498 -0.005498 -0.028147 -In 2.93406 0.00846 5.84754 -0.002389 0.011408 -0.00546 -In 0.00846 2.93406 5.84754 0.011408 -0.002389 -0.00546 -In 2.93406 5.84754 0.00846 -0.002389 -0.00546 0.011408 -In 0.00846 5.84754 2.93406 0.011408 -0.00546 -0.002389 -In 5.84754 2.93406 0.00846 -0.00546 -0.002389 0.011408 -In 5.84754 0.00846 2.93406 -0.00546 0.011408 -0.002389 -In 2.94136 5.86558 5.86558 0.018446 0.00157 0.00157 -In 5.86558 2.94136 5.86558 0.00157 0.018446 0.00157 -In 5.86558 5.86558 2.94136 0.00157 0.00157 0.018446 -In 2.898 2.898 8.7966 -0.008156 -0.008156 -0.013994 -In 2.898 8.7966 2.898 -0.008156 -0.013994 -0.008156 -In 8.7966 2.898 2.898 -0.013994 -0.008156 -0.008156 -In 2.92933 2.92933 2.92933 -0.01432 -0.01432 -0.01432 -P 8.37139 8.37139 8.37139 0.029984 0.029984 0.029984 -P 9.95479 9.95479 9.95479 0.033739 0.033739 0.033739 -P 10.2457 7.39849 7.39849 -0.057806 -0.015642 -0.015642 -P 7.39849 10.2457 7.39849 -0.015642 -0.057806 -0.015642 -P 7.39849 7.39849 10.2457 -0.015642 -0.015642 -0.057806 -P 1.48332 10.26345 7.33164 0.000926 0.001285 0.005583 -P 1.48332 7.33164 10.26345 0.000926 0.005583 0.001285 -P 10.26345 1.48332 7.33164 0.001285 0.000926 0.005583 -P 10.26345 7.33164 1.48332 0.001285 0.005583 0.000926 -P 7.33164 1.48332 10.26345 0.005583 0.000926 0.001285 -P 7.33164 10.26345 1.48332 0.005583 0.001285 0.000926 -P 10.2506 10.2506 4.40151 0.008168 0.008168 -0.006888 -P 10.2506 4.40151 10.2506 0.008168 -0.006888 0.008168 -P 4.40151 10.2506 10.2506 -0.006888 0.008168 0.008168 -P 7.32834 7.32834 4.41401 0.015189 0.015189 0.01428 -P 7.32834 4.41401 7.32834 0.015189 0.01428 0.015189 -P 4.41401 7.32834 7.32834 0.01428 0.015189 0.015189 -P 1.39434 1.39434 10.21571 0.025257 0.025257 0.002814 -P 1.39434 10.21571 1.39434 0.025257 0.002814 0.025257 -P 10.21571 1.39434 1.39434 0.002814 0.025257 0.025257 -P 1.46525 7.31926 4.39863 0.002411 -0.014791 0.001813 -P 1.46525 4.39863 7.31926 0.002411 0.001813 -0.014791 -P 7.31926 1.46525 4.39863 -0.014791 0.002411 0.001813 -P 4.39863 1.46525 7.31926 0.001813 0.002411 -0.014791 -P 7.31926 4.39863 1.46525 -0.014791 0.001813 0.002411 -P 4.39863 7.31926 1.46525 0.001813 -0.014791 0.002411 -P 10.23523 4.39249 4.39249 0.00385 -0.002933 -0.002933 -P 4.39249 10.23523 4.39249 -0.002933 0.00385 -0.002933 -P 4.39249 4.39249 10.23523 -0.002933 -0.002933 0.00385 -P 1.45788 1.45788 4.37927 0.003729 0.003729 -0.011561 -P 1.45788 4.37927 1.45788 0.003729 -0.011561 0.003729 -P 4.37927 1.45788 1.45788 -0.011561 0.003729 0.003729 -P 4.39389 4.39389 4.39389 0.009055 0.009055 0.009055 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17698344 stress="-11.45055 0.49334 0.49334 0.49334 -11.45055 0.49334 0.49334 0.49334 -11.45055" pbc="T T T" -In 11.68454 11.68454 8.78729 0.002304 0.002304 -0.005456 -In 11.68454 8.78729 11.68454 0.002304 -0.005456 0.002304 -In 8.78729 11.68454 11.68454 -0.005456 0.002304 0.002304 -In -0.03252 8.77815 5.87841 -0.002454 -0.0066 -0.001423 -In -0.03252 5.87841 8.77815 -0.002454 -0.001423 -0.0066 -In 8.77815 -0.03252 5.87841 -0.0066 -0.002454 -0.001423 -In 8.77815 5.87841 -0.03252 -0.0066 -0.001423 -0.002454 -In 5.87841 -0.03252 8.77815 -0.001423 -0.002454 -0.0066 -In 5.87841 8.77815 -0.03252 -0.001423 -0.0066 -0.002454 -In 8.75521 5.84618 5.84618 -0.002384 0.00086 0.00086 -In 5.84618 8.75521 5.84618 0.00086 -0.002384 0.00086 -In 5.84618 5.84618 8.75521 0.00086 0.00086 -0.002384 -In 2.92976 8.78213 8.78213 -0.013593 -0.007323 -0.007323 -In 8.78213 2.92976 8.78213 -0.007323 -0.013593 -0.007323 -In 8.78213 8.78213 2.92976 -0.007323 -0.007323 -0.013593 -In 2.92998 0.0075 0.0075 -0.013849 -0.011902 -0.011902 -In 0.0075 2.92998 0.0075 -0.011902 -0.013849 -0.011902 -In 0.0075 0.0075 2.92998 -0.011902 -0.011902 -0.013849 -In 2.92381 -0.01886 5.8507 -0.000851 0.011489 -0.008426 -In -0.01886 2.92381 5.8507 0.011489 -0.000851 -0.008426 -In 2.92381 5.8507 -0.01886 -0.000851 -0.008426 0.011489 -In -0.01886 5.8507 2.92381 0.011489 -0.008426 -0.000851 -In 5.8507 2.92381 -0.01886 -0.008426 -0.000851 0.011489 -In 5.8507 -0.01886 2.92381 -0.008426 0.011489 -0.000851 -In 2.89954 5.84329 5.84329 0.003778 0.008475 0.008475 -In 5.84329 2.89954 5.84329 0.008475 0.003778 0.008475 -In 5.84329 5.84329 2.89954 0.008475 0.008475 0.003778 -In 2.90459 2.90459 8.77038 0.02489 0.02489 -0.00664 -In 2.90459 8.77038 2.90459 0.02489 -0.00664 0.02489 -In 8.77038 2.90459 2.90459 -0.00664 0.02489 0.02489 -In 2.93205 2.93205 2.93205 -0.024183 -0.024183 -0.024183 -P 8.75667 8.75667 8.75667 0.042842 0.042842 0.042842 -P 10.18092 10.18092 10.18092 -0.027072 -0.027072 -0.027072 -P 10.14306 7.36115 7.36115 0.030558 0.012463 0.012463 -P 7.36115 10.14306 7.36115 0.012463 0.030558 0.012463 -P 7.36115 7.36115 10.14306 0.012463 0.012463 0.030558 -P 1.45517 10.23538 7.32327 -0.009861 0.001708 -0.012243 -P 1.45517 7.32327 10.23538 -0.009861 -0.012243 0.001708 -P 10.23538 1.45517 7.32327 0.001708 -0.009861 -0.012243 -P 10.23538 7.32327 1.45517 0.001708 -0.012243 -0.009861 -P 7.32327 1.45517 10.23538 -0.012243 -0.009861 0.001708 -P 7.32327 10.23538 1.45517 -0.012243 0.001708 -0.009861 -P 10.24608 10.24608 4.38946 -0.013639 -0.013639 0.003193 -P 10.24608 4.38946 10.24608 -0.013639 0.003193 -0.013639 -P 4.38946 10.24608 10.24608 0.003193 -0.013639 -0.013639 -P 7.30724 7.30724 4.36847 0.001905 0.001905 0.013566 -P 7.30724 4.36847 7.30724 0.001905 0.013566 0.001905 -P 4.36847 7.30724 7.30724 0.013566 0.001905 0.001905 -P 1.4465 1.4465 10.24824 0.013677 0.013677 -0.020045 -P 1.4465 10.24824 1.4465 0.013677 -0.020045 0.013677 -P 10.24824 1.4465 1.4465 -0.020045 0.013677 0.013677 -P 1.43369 7.31923 4.3935 0.007926 -0.009427 0.003347 -P 1.43369 4.3935 7.31923 0.007926 0.003347 -0.009427 -P 7.31923 1.43369 4.3935 -0.009427 0.007926 0.003347 -P 4.3935 1.43369 7.31923 0.003347 0.007926 -0.009427 -P 7.31923 4.3935 1.43369 -0.009427 0.003347 0.007926 -P 4.3935 7.31923 1.43369 0.003347 -0.009427 0.007926 -P 10.22432 4.38033 4.38033 0.003415 0.010602 0.010602 -P 4.38033 10.22432 4.38033 0.010602 0.003415 0.010602 -P 4.38033 4.38033 10.22432 0.010602 0.010602 0.003415 -P 1.46686 1.46686 4.39769 -0.005499 -0.005499 -0.005538 -P 1.46686 4.39769 1.46686 -0.005499 -0.005538 -0.005499 -P 4.39769 1.46686 1.46686 -0.005538 -0.005499 -0.005499 -P 4.39238 4.39238 4.39238 0.00141 0.00141 0.00141 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.17877877 stress="-11.45927 0.25861 0.25861 0.25861 -11.45927 0.25861 0.25861 0.25861 -11.45927" pbc="T T T" -In 11.68388 11.68388 8.78277 0.014326 0.014326 -0.003033 -In 11.68388 8.78277 11.68388 0.014326 -0.003033 0.014326 -In 8.78277 11.68388 11.68388 -0.003033 0.014326 0.014326 -In -0.03254 8.77557 5.8766 0.002118 0.00707 -0.002921 -In -0.03254 5.8766 8.77557 0.002118 -0.002921 0.00707 -In 8.77557 -0.03254 5.8766 0.00707 0.002118 -0.002921 -In 8.77557 5.8766 -0.03254 0.00707 -0.002921 0.002118 -In 5.8766 -0.03254 8.77557 -0.002921 0.002118 0.00707 -In 5.8766 8.77557 -0.03254 -0.002921 0.00707 0.002118 -In 8.75839 5.8493 5.8493 -0.022837 0.008968 0.008968 -In 5.8493 8.75839 5.8493 0.008968 -0.022837 0.008968 -In 5.8493 5.8493 8.75839 0.008968 0.008968 -0.022837 -In 2.92598 8.78095 8.78095 0.01198 -0.010189 -0.010189 -In 8.78095 2.92598 8.78095 -0.010189 0.01198 -0.010189 -In 8.78095 8.78095 2.92598 -0.010189 -0.010189 0.01198 -In 2.93021 0.00679 0.00679 -0.009148 -0.011738 -0.011738 -In 0.00679 2.93021 0.00679 -0.011738 -0.009148 -0.011738 -In 0.00679 0.00679 2.93021 -0.011738 -0.011738 -0.009148 -In 2.92384 -0.01807 5.85023 0.004665 0.00429 -0.008864 -In -0.01807 2.92384 5.85023 0.00429 0.004665 -0.008864 -In 2.92384 5.85023 -0.01807 0.004665 -0.008864 0.00429 -In -0.01807 5.85023 2.92384 0.00429 -0.008864 0.004665 -In 5.85023 2.92384 -0.01807 -0.008864 0.004665 0.00429 -In 5.85023 -0.01807 2.92384 -0.008864 0.00429 0.004665 -In 2.89689 5.84184 5.84184 0.03469 0.019215 0.019215 -In 5.84184 2.89689 5.84184 0.019215 0.03469 0.019215 -In 5.84184 5.84184 2.89689 0.019215 0.019215 0.03469 -In 2.90707 2.90707 8.77055 0.028873 0.028873 -0.007097 -In 2.90707 8.77055 2.90707 0.028873 -0.007097 0.028873 -In 8.77055 2.90707 2.90707 -0.007097 0.028873 0.028873 -In 2.9291 2.9291 2.9291 -0.000799 -0.000799 -0.000799 -P 8.76437 8.76437 8.76437 0.01346 0.01346 0.01346 -P 10.18139 10.18139 10.18139 -0.02168 -0.02168 -0.02168 -P 10.14751 7.36407 7.36407 0.022468 0.014865 0.014865 -P 7.36407 10.14751 7.36407 0.014865 0.022468 0.014865 -P 7.36407 7.36407 10.14751 0.014865 0.014865 0.022468 -P 1.4559 10.23536 7.31981 -0.024136 -0.007255 -0.00495 -P 1.4559 7.31981 10.23536 -0.024136 -0.00495 -0.007255 -P 10.23536 1.4559 7.31981 -0.007255 -0.024136 -0.00495 -P 10.23536 7.31981 1.4559 -0.007255 -0.00495 -0.024136 -P 7.31981 1.4559 10.23536 -0.00495 -0.024136 -0.007255 -P 7.31981 10.23536 1.4559 -0.00495 -0.007255 -0.024136 -P 10.24405 10.24405 4.38968 -0.008614 -0.008614 -0.008548 -P 10.24405 4.38968 10.24405 -0.008614 -0.008548 -0.008614 -P 4.38968 10.24405 10.24405 -0.008548 -0.008614 -0.008614 -P 7.30716 7.30716 4.37053 -0.000788 -0.000788 -0.009073 -P 7.30716 4.37053 7.30716 -0.000788 -0.009073 -0.000788 -P 4.37053 7.30716 7.30716 -0.009073 -0.000788 -0.000788 -P 1.44742 1.44742 10.24518 0.003016 0.003016 -0.003595 -P 1.44742 10.24518 1.44742 0.003016 -0.003595 0.003016 -P 10.24518 1.44742 1.44742 -0.003595 0.003016 0.003016 -P 1.43325 7.31788 4.39191 0.018963 0.003875 0.008101 -P 1.43325 4.39191 7.31788 0.018963 0.008101 0.003875 -P 7.31788 1.43325 4.39191 0.003875 0.018963 0.008101 -P 4.39191 1.43325 7.31788 0.008101 0.018963 0.003875 -P 7.31788 4.39191 1.43325 0.003875 0.008101 0.018963 -P 4.39191 7.31788 1.43325 0.008101 0.003875 0.018963 -P 10.22535 4.38415 4.38415 0.002586 -0.010541 -0.010541 -P 4.38415 10.22535 4.38415 -0.010541 0.002586 -0.010541 -P 4.38415 4.38415 10.22535 -0.010541 -0.010541 0.002586 -P 1.46746 1.46746 4.40055 -0.020793 -0.020793 -0.041713 -P 1.46746 4.40055 1.46746 -0.020793 -0.041713 -0.020793 -P 4.40055 1.46746 1.46746 -0.041713 -0.020793 -0.020793 -P 4.3918 4.3918 4.3918 -0.012769 -0.012769 -0.012769 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18153031 stress="-11.46489 0.25816 0.25816 0.25816 -11.46489 0.25816 0.25816 0.25816 -11.46489" pbc="T T T" -In 11.68494 11.68494 8.7798 0.007407 0.007407 0.006209 -In 11.68494 8.7798 11.68494 0.007407 0.006209 0.007407 -In 8.7798 11.68494 11.68494 0.006209 0.007407 0.007407 -In -0.03233 8.77476 5.87523 0.001123 0.00455 -0.01202 -In -0.03233 5.87523 8.77476 0.001123 -0.01202 0.00455 -In 8.77476 -0.03233 5.87523 0.00455 0.001123 -0.01202 -In 8.77476 5.87523 -0.03233 0.00455 -0.01202 0.001123 -In 5.87523 -0.03233 8.77476 -0.01202 0.001123 0.00455 -In 5.87523 8.77476 -0.03233 -0.01202 0.00455 0.001123 -In 8.75796 5.85204 5.85204 0.000708 0.013488 0.013488 -In 5.85204 8.75796 5.85204 0.013488 0.000708 0.013488 -In 5.85204 5.85204 8.75796 0.013488 0.013488 0.000708 -In 2.92495 8.77923 8.77923 -0.003647 -0.003347 -0.003347 -In 8.77923 2.92495 8.77923 -0.003347 -0.003647 -0.003347 -In 8.77923 8.77923 2.92495 -0.003347 -0.003347 -0.003647 -In 2.92942 0.00519 0.00519 -0.017786 -0.017895 -0.017895 -In 0.00519 2.92942 0.00519 -0.017895 -0.017786 -0.017895 -In 0.00519 0.00519 2.92942 -0.017895 -0.017895 -0.017786 -In 2.92433 -0.01717 5.84907 -0.006499 0.006762 0.00069 -In -0.01717 2.92433 5.84907 0.006762 -0.006499 0.00069 -In 2.92433 5.84907 -0.01717 -0.006499 0.00069 0.006762 -In -0.01717 5.84907 2.92433 0.006762 0.00069 -0.006499 -In 5.84907 2.92433 -0.01717 0.00069 -0.006499 0.006762 -In 5.84907 -0.01717 2.92433 0.00069 0.006762 -0.006499 -In 2.89882 5.84293 5.84293 0.026822 0.003804 0.003804 -In 5.84293 2.89882 5.84293 0.003804 0.026822 0.003804 -In 5.84293 5.84293 2.89882 0.003804 0.003804 0.026822 -In 2.91144 2.91144 8.76994 0.00534 0.00534 -0.003555 -In 2.91144 8.76994 2.91144 0.00534 -0.003555 0.00534 -In 8.76994 2.91144 2.91144 -0.003555 0.00534 0.00534 -In 2.92727 2.92727 2.92727 0.000802 0.000802 0.000802 -P 8.77027 8.77027 8.77027 -0.004977 -0.004977 -0.004977 -P 10.17949 10.17949 10.17949 -0.005485 -0.005485 -0.005485 -P 10.15239 7.3673 7.3673 0.004489 0.001581 0.001581 -P 7.3673 10.15239 7.3673 0.001581 0.004489 0.001581 -P 7.3673 7.3673 10.15239 0.001581 0.001581 0.004489 -P 1.4539 10.23462 7.31728 0.002257 -0.002367 0.000918 -P 1.4539 7.31728 10.23462 0.002257 0.000918 -0.002367 -P 10.23462 1.4539 7.31728 -0.002367 0.002257 0.000918 -P 10.23462 7.31728 1.4539 -0.002367 0.000918 0.002257 -P 7.31728 1.4539 10.23462 0.000918 0.002257 -0.002367 -P 7.31728 10.23462 1.4539 0.000918 -0.002367 0.002257 -P 10.24198 10.24198 4.38896 -0.005043 -0.005043 -0.011643 -P 10.24198 4.38896 10.24198 -0.005043 -0.011643 -0.005043 -P 4.38896 10.24198 10.24198 -0.011643 -0.005043 -0.005043 -P 7.30703 7.30703 4.37083 0.002974 0.002974 0.002253 -P 7.30703 4.37083 7.30703 0.002974 0.002253 0.002974 -P 4.37083 7.30703 7.30703 0.002253 0.002974 0.002974 -P 1.44827 1.44827 10.24302 0.005352 0.005352 -0.004632 -P 1.44827 10.24302 1.44827 0.005352 -0.004632 0.005352 -P 10.24302 1.44827 1.44827 -0.004632 0.005352 0.005352 -P 1.43491 7.31747 4.39179 0.013948 0.001031 0.009327 -P 1.43491 4.39179 7.31747 0.013948 0.009327 0.001031 -P 7.31747 1.43491 4.39179 0.001031 0.013948 0.009327 -P 4.39179 1.43491 7.31747 0.009327 0.013948 0.001031 -P 7.31747 4.39179 1.43491 0.001031 0.009327 0.013948 -P 4.39179 7.31747 1.43491 0.009327 0.001031 0.013948 -P 10.22622 4.38533 4.38533 -0.002779 0.006097 0.006097 -P 4.38533 10.22622 4.38533 0.006097 -0.002779 0.006097 -P 4.38533 4.38533 10.22622 0.006097 0.006097 -0.002779 -P 1.46572 1.46572 4.39803 -0.015445 -0.015445 -0.028992 -P 1.46572 4.39803 1.46572 -0.015445 -0.028992 -0.015445 -P 4.39803 1.46572 1.46572 -0.028992 -0.015445 -0.015445 -P 4.39017 4.39017 4.39017 -0.005854 -0.005854 -0.005854 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18206784 stress="-11.46403 0.25915 0.25915 0.25915 -11.46403 0.25915 0.25915 0.25915 -11.46403" pbc="T T T" -In 11.68564 11.68564 8.77781 0.002902 0.002902 0.01248 -In 11.68564 8.77781 11.68564 0.002902 0.01248 0.002902 -In 8.77781 11.68564 11.68564 0.01248 0.002902 0.002902 -In -0.03219 8.77422 5.87432 0.000442 0.002959 -0.018126 -In -0.03219 5.87432 8.77422 0.000442 -0.018126 0.002959 -In 8.77422 -0.03219 5.87432 0.002959 0.000442 -0.018126 -In 8.77422 5.87432 -0.03219 0.002959 -0.018126 0.000442 -In 5.87432 -0.03219 8.77422 -0.018126 0.000442 0.002959 -In 5.87432 8.77422 -0.03219 -0.018126 0.002959 0.000442 -In 8.75767 5.85387 5.85387 0.016305 0.016431 0.016431 -In 5.85387 8.75767 5.85387 0.016431 0.016305 0.016431 -In 5.85387 5.85387 8.75767 0.016431 0.016431 0.016305 -In 2.92427 8.77808 8.77808 -0.013979 0.001249 0.001249 -In 8.77808 2.92427 8.77808 0.001249 -0.013979 0.001249 -In 8.77808 8.77808 2.92427 0.001249 0.001249 -0.013979 -In 2.92889 0.00412 0.00412 -0.023633 -0.021981 -0.021981 -In 0.00412 2.92889 0.00412 -0.021981 -0.023633 -0.021981 -In 0.00412 0.00412 2.92889 -0.021981 -0.021981 -0.023633 -In 2.92465 -0.01657 5.84829 -0.013982 0.008354 0.007048 -In -0.01657 2.92465 5.84829 0.008354 -0.013982 0.007048 -In 2.92465 5.84829 -0.01657 -0.013982 0.007048 0.008354 -In -0.01657 5.84829 2.92465 0.008354 0.007048 -0.013982 -In 5.84829 2.92465 -0.01657 0.007048 -0.013982 0.008354 -In 5.84829 -0.01657 2.92465 0.007048 0.008354 -0.013982 -In 2.90011 5.84365 5.84365 0.021553 -0.006513 -0.006513 -In 5.84365 2.90011 5.84365 -0.006513 0.021553 -0.006513 -In 5.84365 5.84365 2.90011 -0.006513 -0.006513 0.021553 -In 2.91436 2.91436 8.76953 -0.010476 -0.010476 -0.001312 -In 2.91436 8.76953 2.91436 -0.010476 -0.001312 -0.010476 -In 8.76953 2.91436 2.91436 -0.001312 -0.010476 -0.010476 -In 2.92606 2.92606 2.92606 0.001928 0.001928 0.001928 -P 8.77422 8.77422 8.77422 -0.017868 -0.017868 -0.017868 -P 10.17821 10.17821 10.17821 0.005845 0.005845 0.005845 -P 10.15566 7.36945 7.36945 -0.007784 -0.007163 -0.007163 -P 7.36945 10.15566 7.36945 -0.007163 -0.007784 -0.007163 -P 7.36945 7.36945 10.15566 -0.007163 -0.007163 -0.007784 -P 1.45256 10.23413 7.31558 0.019891 0.000955 0.004867 -P 1.45256 7.31558 10.23413 0.019891 0.004867 0.000955 -P 10.23413 1.45256 7.31558 0.000955 0.019891 0.004867 -P 10.23413 7.31558 1.45256 0.000955 0.004867 0.019891 -P 7.31558 1.45256 10.23413 0.004867 0.019891 0.000955 -P 7.31558 10.23413 1.45256 0.004867 0.000955 0.019891 -P 10.2406 10.2406 4.38847 -0.002674 -0.002674 -0.013703 -P 10.2406 4.38847 10.2406 -0.002674 -0.013703 -0.002674 -P 4.38847 10.2406 10.2406 -0.013703 -0.002674 -0.002674 -P 7.30695 7.30695 4.37103 0.00551 0.00551 0.009867 -P 7.30695 4.37103 7.30695 0.00551 0.009867 0.00551 -P 4.37103 7.30695 7.30695 0.009867 0.00551 0.00551 -P 1.44884 1.44884 10.24157 0.006864 0.006864 -0.005275 -P 1.44884 10.24157 1.44884 0.006864 -0.005275 0.006864 -P 10.24157 1.44884 1.44884 -0.005275 0.006864 0.006864 -P 1.43601 7.31719 4.39171 0.010584 -0.000875 0.010143 -P 1.43601 4.39171 7.31719 0.010584 0.010143 -0.000875 -P 7.31719 1.43601 4.39171 -0.000875 0.010584 0.010143 -P 4.39171 1.43601 7.31719 0.010143 0.010584 -0.000875 -P 7.31719 4.39171 1.43601 -0.000875 0.010143 0.010584 -P 4.39171 7.31719 1.43601 0.010143 -0.000875 0.010584 -P 10.2268 4.38613 4.38613 -0.006268 0.017201 0.017201 -P 4.38613 10.2268 4.38613 0.017201 -0.006268 0.017201 -P 4.38613 4.38613 10.2268 0.017201 0.017201 -0.006268 -P 1.46456 1.46456 4.39634 -0.011859 -0.011859 -0.020465 -P 1.46456 4.39634 1.46456 -0.011859 -0.020465 -0.011859 -P 4.39634 1.46456 1.46456 -0.020465 -0.011859 -0.011859 -P 4.38908 4.38908 4.38908 -0.001188 -0.001188 -0.001188 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18416245 stress="-11.46907 0.17599 0.17599 0.17599 -11.46907 0.17599 0.17599 0.17599 -11.46907" pbc="T T T" -In 11.68673 11.68673 8.77713 -0.004724 -0.004724 0.003805 -In 11.68673 8.77713 11.68673 -0.004724 0.003805 -0.004724 -In 8.77713 11.68673 11.68673 0.003805 -0.004724 -0.004724 -In -0.032 8.77398 5.87127 0.004912 0.004816 -0.004617 -In -0.032 5.87127 8.77398 0.004912 -0.004617 0.004816 -In 8.77398 -0.032 5.87127 0.004816 0.004912 -0.004617 -In 8.77398 5.87127 -0.032 0.004816 -0.004617 0.004912 -In 5.87127 -0.032 8.77398 -0.004617 0.004912 0.004816 -In 5.87127 8.77398 -0.032 -0.004617 0.004816 0.004912 -In 8.75923 5.85769 5.85769 0.01167 0.005677 0.005677 -In 5.85769 8.75923 5.85769 0.005677 0.01167 0.005677 -In 5.85769 5.85769 8.75923 0.005677 0.005677 0.01167 -In 2.92194 8.777 8.777 -0.005152 -0.004049 -0.004049 -In 8.777 2.92194 8.777 -0.004049 -0.005152 -0.004049 -In 8.777 8.777 2.92194 -0.004049 -0.004049 -0.005152 -In 2.92563 0.00047 0.00047 -0.018263 -0.011086 -0.011086 -In 0.00047 2.92563 0.00047 -0.011086 -0.018263 -0.011086 -In 0.00047 0.00047 2.92563 -0.011086 -0.011086 -0.018263 -In 2.9234 -0.01497 5.84826 0.000206 0.008578 -0.001914 -In -0.01497 2.9234 5.84826 0.008578 0.000206 -0.001914 -In 2.9234 5.84826 -0.01497 0.000206 -0.001914 0.008578 -In -0.01497 5.84826 2.9234 0.008578 -0.001914 0.000206 -In 5.84826 2.9234 -0.01497 -0.001914 0.000206 0.008578 -In 5.84826 -0.01497 2.9234 -0.001914 0.008578 0.000206 -In 2.90395 5.84368 5.84368 0.010508 -0.002061 -0.002061 -In 5.84368 2.90395 5.84368 -0.002061 0.010508 -0.002061 -In 5.84368 5.84368 2.90395 -0.002061 -0.002061 0.010508 -In 2.91626 2.91626 8.76894 -0.000422 -0.000422 0.00493 -In 2.91626 8.76894 2.91626 -0.000422 0.00493 -0.000422 -In 8.76894 2.91626 2.91626 0.00493 -0.000422 -0.000422 -In 2.92498 2.92498 2.92498 -0.004324 -0.004324 -0.004324 -P 8.77637 8.77637 8.77637 -0.023595 -0.023595 -0.023595 -P 10.17753 10.17753 10.17753 0.015853 0.015853 0.015853 -P 10.15824 7.37092 7.37092 0.000166 -0.001748 -0.001748 -P 7.37092 10.15824 7.37092 -0.001748 0.000166 -0.001748 -P 7.37092 7.37092 10.15824 -0.001748 -0.001748 0.000166 -P 1.45341 10.23371 7.31433 0.001646 0.005601 0.004196 -P 1.45341 7.31433 10.23371 0.001646 0.004196 0.005601 -P 10.23371 1.45341 7.31433 0.005601 0.001646 0.004196 -P 10.23371 7.31433 1.45341 0.005601 0.004196 0.001646 -P 7.31433 1.45341 10.23371 0.004196 0.001646 0.005601 -P 7.31433 10.23371 1.45341 0.004196 0.005601 0.001646 -P 10.23883 10.23883 4.38639 -0.002284 -0.002284 -0.008611 -P 10.23883 4.38639 10.23883 -0.002284 -0.008611 -0.002284 -P 4.38639 10.23883 10.23883 -0.008611 -0.002284 -0.002284 -P 7.30749 7.30749 4.37238 0.007624 0.007624 0.015248 -P 7.30749 4.37238 7.30749 0.007624 0.015248 0.007624 -P 4.37238 7.30749 7.30749 0.015248 0.007624 0.007624 -P 1.45022 1.45022 10.23943 -0.001659 -0.001659 -0.003387 -P 1.45022 10.23943 1.45022 -0.001659 -0.003387 -0.001659 -P 10.23943 1.45022 1.45022 -0.003387 -0.001659 -0.001659 -P 1.4384 7.3168 4.39278 0.004057 -0.009419 -0.002047 -P 1.4384 4.39278 7.3168 0.004057 -0.002047 -0.009419 -P 7.3168 1.4384 4.39278 -0.009419 0.004057 -0.002047 -P 4.39278 1.4384 7.3168 -0.002047 0.004057 -0.009419 -P 7.3168 4.39278 1.4384 -0.009419 -0.002047 0.004057 -P 4.39278 7.3168 1.4384 -0.002047 -0.009419 0.004057 -P 10.2267 4.38894 4.38894 0.004161 0.00931 0.00931 -P 4.38894 10.2267 4.38894 0.00931 0.004161 0.00931 -P 4.38894 4.38894 10.2267 0.00931 0.00931 0.004161 -P 1.46197 1.46197 4.39222 -0.008691 -0.008691 -0.005389 -P 1.46197 4.39222 1.46197 -0.008691 -0.005389 -0.008691 -P 4.39222 1.46197 1.46197 -0.005389 -0.008691 -0.008691 -P 4.38779 4.38779 4.38779 -0.001431 -0.001431 -0.001431 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18466424 stress="-11.47031 0.1137 0.1137 0.1137 -11.47031 0.1137 0.1137 0.1137 -11.47031" pbc="T T T" -In 11.68755 11.68755 8.77661 -0.01047 -0.01047 -0.002809 -In 11.68755 8.77661 11.68755 -0.01047 -0.002809 -0.01047 -In 8.77661 11.68755 11.68755 -0.002809 -0.01047 -0.01047 -In -0.03185 8.77381 5.86897 0.00827 0.006214 0.005534 -In -0.03185 5.86897 8.77381 0.00827 0.005534 0.006214 -In 8.77381 -0.03185 5.86897 0.006214 0.00827 0.005534 -In 8.77381 5.86897 -0.03185 0.006214 0.005534 0.00827 -In 5.86897 -0.03185 8.77381 0.005534 0.00827 0.006214 -In 5.86897 8.77381 -0.03185 0.005534 0.006214 0.00827 -In 8.76042 5.8606 5.8606 0.008039 -0.002575 -0.002575 -In 5.8606 8.76042 5.8606 -0.002575 0.008039 -0.002575 -In 5.8606 5.8606 8.76042 -0.002575 -0.002575 0.008039 -In 2.92018 8.77618 8.77618 0.001568 -0.008089 -0.008089 -In 8.77618 2.92018 8.77618 -0.008089 0.001568 -0.008089 -In 8.77618 8.77618 2.92018 -0.008089 -0.008089 0.001568 -In 2.92316 -0.0023 -0.0023 -0.014317 -0.002817 -0.002817 -In -0.0023 2.92316 -0.0023 -0.002817 -0.014317 -0.002817 -In -0.0023 -0.0023 2.92316 -0.002817 -0.002817 -0.014317 -In 2.92245 -0.01376 5.84825 0.010939 0.008764 -0.008737 -In -0.01376 2.92245 5.84825 0.008764 0.010939 -0.008737 -In 2.92245 5.84825 -0.01376 0.010939 -0.008737 0.008764 -In -0.01376 5.84825 2.92245 0.008764 -0.008737 0.010939 -In 5.84825 2.92245 -0.01376 -0.008737 0.010939 0.008764 -In 5.84825 -0.01376 2.92245 -0.008737 0.008764 0.010939 -In 2.90686 5.8437 5.8437 0.002174 0.001319 0.001319 -In 5.8437 2.90686 5.8437 0.001319 0.002174 0.001319 -In 5.8437 5.8437 2.90686 0.001319 0.001319 0.002174 -In 2.91771 2.91771 8.7685 0.007223 0.007223 0.009677 -In 2.91771 8.7685 2.91771 0.007223 0.009677 0.007223 -In 8.7685 2.91771 2.91771 0.009677 0.007223 0.007223 -In 2.92417 2.92417 2.92417 -0.0091 -0.0091 -0.0091 -P 8.778 8.778 8.778 -0.02805 -0.02805 -0.02805 -P 10.17701 10.17701 10.17701 0.023536 0.023536 0.023536 -P 10.1602 7.37204 7.37204 0.006218 0.002405 0.002405 -P 7.37204 10.1602 7.37204 0.002405 0.006218 0.002405 -P 7.37204 7.37204 10.1602 0.002405 0.002405 0.006218 -P 1.45406 10.2334 7.31338 -0.012167 0.009153 0.003677 -P 1.45406 7.31338 10.2334 -0.012167 0.003677 0.009153 -P 10.2334 1.45406 7.31338 0.009153 -0.012167 0.003677 -P 10.2334 7.31338 1.45406 0.009153 0.003677 -0.012167 -P 7.31338 1.45406 10.2334 0.003677 -0.012167 0.009153 -P 7.31338 10.2334 1.45406 0.003677 0.009153 -0.012167 -P 10.23749 10.23749 4.3848 -0.001999 -0.001999 -0.00471 -P 10.23749 4.3848 10.23749 -0.001999 -0.00471 -0.001999 -P 4.3848 10.23749 10.23749 -0.00471 -0.001999 -0.001999 -P 7.3079 7.3079 4.37339 0.009253 0.009253 0.019357 -P 7.3079 4.37339 7.3079 0.009253 0.019357 0.009253 -P 4.37339 7.3079 7.3079 0.019357 0.009253 0.009253 -P 1.45128 1.45128 10.2378 -0.008112 -0.008112 -0.001877 -P 1.45128 10.2378 1.45128 -0.008112 -0.001877 -0.008112 -P 10.2378 1.45128 1.45128 -0.001877 -0.008112 -0.008112 -P 1.44021 7.3165 4.3936 -0.000891 -0.015871 -0.011261 -P 1.44021 4.3936 7.3165 -0.000891 -0.011261 -0.015871 -P 7.3165 1.44021 4.3936 -0.015871 -0.000891 -0.011261 -P 4.3936 1.44021 7.3165 -0.011261 -0.000891 -0.015871 -P 7.3165 4.3936 1.44021 -0.015871 -0.011261 -0.000891 -P 4.3936 7.3165 1.44021 -0.011261 -0.015871 -0.000891 -P 10.22663 4.39107 4.39107 0.012112 0.003307 0.003307 -P 4.39107 10.22663 4.39107 0.003307 0.012112 0.003307 -P 4.39107 4.39107 10.22663 0.003307 0.003307 0.012112 -P 1.46 1.46 4.38908 -0.006244 -0.006244 0.006162 -P 1.46 4.38908 1.46 -0.006244 0.006162 -0.006244 -P 4.38908 1.46 1.46 0.006162 -0.006244 -0.006244 -P 4.38681 4.38681 4.38681 -0.001627 -0.001627 -0.001627 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18592815 stress="-11.45879 0.11367 0.11367 0.11367 -11.45879 0.11367 0.11367 0.11367 -11.45879" pbc="T T T" -In 11.68697 11.68697 8.77573 -0.00768 -0.00768 0.002791 -In 11.68697 8.77573 11.68697 -0.00768 0.002791 -0.00768 -In 8.77573 11.68697 11.68697 0.002791 -0.00768 -0.00768 -In -0.03061 8.77445 5.86744 0.007672 0.002992 -0.001071 -In -0.03061 5.86744 8.77445 0.007672 -0.001071 0.002992 -In 8.77445 -0.03061 5.86744 0.002992 0.007672 -0.001071 -In 8.77445 5.86744 -0.03061 0.002992 -0.001071 0.007672 -In 5.86744 -0.03061 8.77445 -0.001071 0.007672 0.002992 -In 5.86744 8.77445 -0.03061 -0.001071 0.002992 0.007672 -In 8.76263 5.86309 5.86309 0.011942 -0.002817 -0.002817 -In 5.86309 8.76263 5.86309 -0.002817 0.011942 -0.002817 -In 5.86309 5.86309 8.76263 -0.002817 -0.002817 0.011942 -In 2.91866 8.77432 8.77432 -0.003742 -0.002424 -0.002424 -In 8.77432 2.91866 8.77432 -0.002424 -0.003742 -0.002424 -In 8.77432 8.77432 2.91866 -0.002424 -0.002424 -0.003742 -In 2.91885 -0.00538 -0.00538 0.001046 0.004493 0.004493 -In -0.00538 2.91885 -0.00538 0.004493 0.001046 0.004493 -In -0.00538 -0.00538 2.91885 0.004493 0.004493 0.001046 -In 2.92297 -0.01143 5.84708 -0.004468 -0.003894 -0.004722 -In -0.01143 2.92297 5.84708 -0.003894 -0.004468 -0.004722 -In 2.92297 5.84708 -0.01143 -0.004468 -0.004722 -0.003894 -In -0.01143 5.84708 2.92297 -0.003894 -0.004722 -0.004468 -In 5.84708 2.92297 -0.01143 -0.004722 -0.004468 -0.003894 -In 5.84708 -0.01143 2.92297 -0.004722 -0.003894 -0.004468 -In 2.90999 5.84389 5.84389 0.004246 0.008078 0.008078 -In 5.84389 2.90999 5.84389 0.008078 0.004246 0.008078 -In 5.84389 5.84389 2.90999 0.008078 0.008078 0.004246 -In 2.92007 2.92007 8.76934 0.003636 0.003636 0.008934 -In 2.92007 8.76934 2.92007 0.003636 0.008934 0.003636 -In 8.76934 2.92007 2.92007 0.008934 0.003636 0.003636 -In 2.92217 2.92217 2.92217 -0.009701 -0.009701 -0.009701 -P 8.7759 8.7759 8.7759 -0.003627 -0.003627 -0.003627 -P 10.1796 10.1796 10.1796 0.00439 0.00439 0.00439 -P 10.16293 7.37344 7.37344 0.001235 -0.000722 -0.000722 -P 7.37344 10.16293 7.37344 -0.000722 0.001235 -0.000722 -P 7.37344 7.37344 10.16293 -0.000722 -0.000722 0.001235 -P 1.45308 10.23429 7.31294 0.005094 0.007675 -0.00691 -P 1.45308 7.31294 10.23429 0.005094 -0.00691 0.007675 -P 10.23429 1.45308 7.31294 0.007675 0.005094 -0.00691 -P 10.23429 7.31294 1.45308 0.007675 -0.00691 0.005094 -P 7.31294 1.45308 10.23429 -0.00691 0.005094 0.007675 -P 7.31294 10.23429 1.45308 -0.00691 0.007675 0.005094 -P 10.23591 10.23591 4.38264 -0.001184 -0.001184 0.001886 -P 10.23591 4.38264 10.23591 -0.001184 0.001886 -0.001184 -P 4.38264 10.23591 10.23591 0.001886 -0.001184 -0.001184 -P 7.30952 7.30952 4.37694 -0.004694 -0.004694 0.003329 -P 7.30952 4.37694 7.30952 -0.004694 0.003329 -0.004694 -P 4.37694 7.30952 7.30952 0.003329 -0.004694 -0.004694 -P 1.45124 1.45124 10.23597 -0.00519 -0.00519 -0.011778 -P 1.45124 10.23597 1.45124 -0.00519 -0.011778 -0.00519 -P 10.23597 1.45124 1.45124 -0.011778 -0.00519 -0.00519 -P 1.44186 7.31412 4.39291 0.001747 0.005328 0.000434 -P 1.44186 4.39291 7.31412 0.001747 0.000434 0.005328 -P 7.31412 1.44186 4.39291 0.005328 0.001747 0.000434 -P 4.39291 1.44186 7.31412 0.000434 0.001747 0.005328 -P 7.31412 4.39291 1.44186 0.005328 0.000434 0.001747 -P 4.39291 7.31412 1.44186 0.000434 0.005328 0.001747 -P 10.22815 4.39359 4.39359 0.005214 -0.00486 -0.00486 -P 4.39359 10.22815 4.39359 -0.00486 0.005214 -0.00486 -P 4.39359 4.39359 10.22815 -0.00486 -0.00486 0.005214 -P 1.45726 1.45726 4.38684 -0.002132 -0.002132 -0.000745 -P 1.45726 4.38684 1.45726 -0.002132 -0.000745 -0.002132 -P 4.38684 1.45726 1.45726 -0.000745 -0.002132 -0.002132 -P 4.38564 4.38564 4.38564 -0.004181 -0.004181 -0.004181 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18595908 stress="-11.45653 0.11377 0.11377 0.11377 -11.45653 0.11377 0.11377 0.11377 -11.45653" pbc="T T T" -In 11.68687 11.68687 8.77558 -0.007216 -0.007216 0.003722 -In 11.68687 8.77558 11.68687 -0.007216 0.003722 -0.007216 -In 8.77558 11.68687 11.68687 0.003722 -0.007216 -0.007216 -In -0.0304 8.77456 5.86718 0.007587 0.00244 -0.002229 -In -0.0304 5.86718 8.77456 0.007587 -0.002229 0.00244 -In 8.77456 -0.0304 5.86718 0.00244 0.007587 -0.002229 -In 8.77456 5.86718 -0.0304 0.00244 -0.002229 0.007587 -In 5.86718 -0.0304 8.77456 -0.002229 0.007587 0.00244 -In 5.86718 8.77456 -0.0304 -0.002229 0.00244 0.007587 -In 8.76301 5.86352 5.86352 0.012666 -0.002834 -0.002834 -In 5.86352 8.76301 5.86352 -0.002834 0.012666 -0.002834 -In 5.86352 5.86352 8.76301 -0.002834 -0.002834 0.012666 -In 2.9184 8.774 8.774 -0.004672 -0.001486 -0.001486 -In 8.774 2.9184 8.774 -0.001486 -0.004672 -0.001486 -In 8.774 8.774 2.9184 -0.001486 -0.001486 -0.004672 -In 2.91811 -0.00591 -0.00591 0.003664 0.005718 0.005718 -In -0.00591 2.91811 -0.00591 0.005718 0.003664 0.005718 -In -0.00591 -0.00591 2.91811 0.005718 0.005718 0.003664 -In 2.92305 -0.01102 5.84688 -0.007114 -0.006024 -0.00407 -In -0.01102 2.92305 5.84688 -0.006024 -0.007114 -0.00407 -In 2.92305 5.84688 -0.01102 -0.007114 -0.00407 -0.006024 -In -0.01102 5.84688 2.92305 -0.006024 -0.00407 -0.007114 -In 5.84688 2.92305 -0.01102 -0.00407 -0.007114 -0.006024 -In 5.84688 -0.01102 2.92305 -0.00407 -0.006024 -0.007114 -In 2.91053 5.84393 5.84393 0.004636 0.009222 0.009222 -In 5.84393 2.91053 5.84393 0.009222 0.004636 0.009222 -In 5.84393 5.84393 2.91053 0.009222 0.009222 0.004636 -In 2.92048 2.92048 8.76948 0.003076 0.003076 0.008815 -In 2.92048 8.76948 2.92048 0.003076 0.008815 0.003076 -In 8.76948 2.92048 2.92048 0.008815 0.003076 0.003076 -In 2.92183 2.92183 2.92183 -0.00984 -0.00984 -0.00984 -P 8.77553 8.77553 8.77553 0.00056 0.00056 0.00056 -P 10.18005 10.18005 10.18005 0.00113 0.00113 0.00113 -P 10.1634 7.37369 7.37369 0.0004 -0.00125 -0.00125 -P 7.37369 10.1634 7.37369 -0.00125 0.0004 -0.00125 -P 7.37369 7.37369 10.1634 -0.00125 -0.00125 0.0004 -P 1.45292 10.23445 7.31287 0.008066 0.007412 -0.008737 -P 1.45292 7.31287 10.23445 0.008066 -0.008737 0.007412 -P 10.23445 1.45292 7.31287 0.007412 0.008066 -0.008737 -P 10.23445 7.31287 1.45292 0.007412 -0.008737 0.008066 -P 7.31287 1.45292 10.23445 -0.008737 0.008066 0.007412 -P 7.31287 10.23445 1.45292 -0.008737 0.007412 0.008066 -P 10.23564 10.23564 4.38227 -0.001053 -0.001053 0.003019 -P 10.23564 4.38227 10.23564 -0.001053 0.003019 -0.001053 -P 4.38227 10.23564 10.23564 0.003019 -0.001053 -0.001053 -P 7.3098 7.3098 4.37755 -0.007089 -0.007089 0.00058 -P 7.3098 4.37755 7.3098 -0.007089 0.00058 -0.007089 -P 4.37755 7.3098 7.3098 0.00058 -0.007089 -0.007089 -P 1.45123 1.45123 10.23565 -0.004679 -0.004679 -0.013498 -P 1.45123 10.23565 1.45123 -0.004679 -0.013498 -0.004679 -P 10.23565 1.45123 1.45123 -0.013498 -0.004679 -0.004679 -P 1.44214 7.31372 4.39279 0.002213 0.008981 0.00245 -P 1.44214 4.39279 7.31372 0.002213 0.00245 0.008981 -P 7.31372 1.44214 4.39279 0.008981 0.002213 0.00245 -P 4.39279 1.44214 7.31372 0.00245 0.002213 0.008981 -P 7.31372 4.39279 1.44214 0.008981 0.00245 0.002213 -P 4.39279 7.31372 1.44214 0.00245 0.008981 0.002213 -P 10.22841 4.39402 4.39402 0.004028 -0.006258 -0.006258 -P 4.39402 10.22841 4.39402 -0.006258 0.004028 -0.006258 -P 4.39402 4.39402 10.22841 -0.006258 -0.006258 0.004028 -P 1.45679 1.45679 4.38645 -0.001443 -0.001443 -0.001939 -P 1.45679 4.38645 1.45679 -0.001443 -0.001939 -0.001443 -P 4.38645 1.45679 1.45679 -0.001939 -0.001443 -0.001443 -P 4.38543 4.38543 4.38543 -0.004639 -0.004639 -0.004639 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18633756 stress="-11.45855 0.15715 0.15715 0.15715 -11.45855 0.15715 0.15715 0.15715 -11.45855" pbc="T T T" -In 11.68564 11.68564 8.77571 2.6e-5 2.6e-5 -0.008028 -In 11.68564 8.77571 11.68564 2.6e-5 -0.008028 2.6e-5 -In 8.77571 11.68564 11.68564 -0.008028 2.6e-5 2.6e-5 -In -0.02883 8.77517 5.86621 -0.001 0.001906 -0.002184 -In -0.02883 5.86621 8.77517 -0.001 -0.002184 0.001906 -In 8.77517 -0.02883 5.86621 0.001906 -0.001 -0.002184 -In 8.77517 5.86621 -0.02883 0.001906 -0.002184 -0.001 -In 5.86621 -0.02883 8.77517 -0.002184 -0.001 0.001906 -In 5.86621 8.77517 -0.02883 -0.002184 0.001906 -0.001 -In 8.76569 5.86421 5.86421 0.002311 -0.002835 -0.002835 -In 5.86421 8.76569 5.86421 -0.002835 0.002311 -0.002835 -In 5.86421 5.86421 8.76569 -0.002835 -0.002835 0.002311 -In 2.91711 8.77299 8.77299 0.002132 -0.000827 -0.000827 -In 8.77299 2.91711 8.77299 -0.000827 0.002132 -0.000827 -In 8.77299 8.77299 2.91711 -0.000827 -0.000827 0.002132 -In 2.91675 -0.00646 -0.00646 -0.001549 -0.002872 -0.002872 -In -0.00646 2.91675 -0.00646 -0.002872 -0.001549 -0.002872 -In -0.00646 -0.00646 2.91675 -0.002872 -0.002872 -0.001549 -In 2.92231 -0.01084 5.84582 0.003542 0.007564 0.00239 -In -0.01084 2.92231 5.84582 0.007564 0.003542 0.00239 -In 2.92231 5.84582 -0.01084 0.003542 0.00239 0.007564 -In -0.01084 5.84582 2.92231 0.007564 0.00239 0.003542 -In 5.84582 2.92231 -0.01084 0.00239 0.003542 0.007564 -In 5.84582 -0.01084 2.92231 0.00239 0.007564 0.003542 -In 2.91251 5.84526 5.84526 -0.002445 -0.003607 -0.003607 -In 5.84526 2.91251 5.84526 -0.003607 -0.002445 -0.003607 -In 5.84526 5.84526 2.91251 -0.003607 -0.003607 -0.002445 -In 2.92192 2.92192 8.77104 -0.004813 -0.004813 -0.001886 -In 2.92192 8.77104 2.92192 -0.004813 -0.001886 -0.004813 -In 8.77104 2.92192 2.92192 -0.001886 -0.004813 -0.004813 -In 2.91963 2.91963 2.91963 0.000745 0.000745 0.000745 -P 8.7747 8.7747 8.7747 0.005068 0.005068 0.005068 -P 10.18132 10.18132 10.18132 -0.009499 -0.009499 -0.009499 -P 10.16463 7.37412 7.37412 0.004878 0.000277 0.000277 -P 7.37412 10.16463 7.37412 0.000277 0.004878 0.000277 -P 7.37412 7.37412 10.16463 0.000277 0.000277 0.004878 -P 1.4536 10.23584 7.31149 0.000331 -0.003227 0.003084 -P 1.4536 7.31149 10.23584 0.000331 0.003084 -0.003227 -P 10.23584 1.4536 7.31149 -0.003227 0.000331 0.003084 -P 10.23584 7.31149 1.4536 -0.003227 0.003084 0.000331 -P 7.31149 1.4536 10.23584 0.003084 0.000331 -0.003227 -P 7.31149 10.23584 1.4536 0.003084 -0.003227 0.000331 -P 10.23482 10.23482 4.38175 0.000907 0.000907 0.000292 -P 10.23482 4.38175 10.23482 0.000907 0.000292 0.000907 -P 4.38175 10.23482 10.23482 0.000292 0.000907 0.000907 -P 7.30953 7.30953 4.37916 0.003673 0.003673 0.002888 -P 7.30953 4.37916 7.30953 0.003673 0.002888 0.003673 -P 4.37916 7.30953 7.30953 0.002888 0.003673 0.003673 -P 1.45058 1.45058 10.23302 -0.000284 -0.000284 0.002595 -P 1.45058 10.23302 1.45058 -0.000284 0.002595 -0.000284 -P 10.23302 1.45058 1.45058 0.002595 -0.000284 -0.000284 -P 1.44316 7.31391 4.39283 0.001172 0.000869 -0.001568 -P 1.44316 4.39283 7.31391 0.001172 -0.001568 0.000869 -P 7.31391 1.44316 4.39283 0.000869 0.001172 -0.001568 -P 4.39283 1.44316 7.31391 -0.001568 0.001172 0.000869 -P 7.31391 4.39283 1.44316 0.000869 -0.001568 0.001172 -P 4.39283 7.31391 1.44316 -0.001568 0.000869 0.001172 -P 10.22962 4.39426 4.39426 0.0043 -0.003223 -0.003223 -P 4.39426 10.22962 4.39426 -0.003223 0.0043 -0.003223 -P 4.39426 4.39426 10.22962 -0.003223 -0.003223 0.0043 -P 1.45541 1.45541 4.38521 0.002665 0.002665 -0.000981 -P 1.45541 4.38521 1.45541 0.002665 -0.000981 0.002665 -P 4.38521 1.45541 1.45541 -0.000981 0.002665 0.002665 -P 4.3843 4.3843 4.3843 -0.004754 -0.004754 -0.004754 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18634863 stress="-11.45772 0.14987 0.14987 0.14987 -11.45772 0.14987 0.14987 0.14987 -11.45772" pbc="T T T" -In 11.68584 11.68584 8.77569 -0.0011 -0.0011 -0.0061 -In 11.68584 8.77569 11.68584 -0.0011 -0.0061 -0.0011 -In 8.77569 11.68584 11.68584 -0.0061 -0.0011 -0.0011 -In -0.02909 8.77507 5.86637 0.000337 0.001967 -0.002136 -In -0.02909 5.86637 8.77507 0.000337 -0.002136 0.001967 -In 8.77507 -0.02909 5.86637 0.001967 0.000337 -0.002136 -In 8.77507 5.86637 -0.02909 0.001967 -0.002136 0.000337 -In 5.86637 -0.02909 8.77507 -0.002136 0.000337 0.001967 -In 5.86637 8.77507 -0.02909 -0.002136 0.001967 0.000337 -In 8.76525 5.8641 5.8641 0.003882 -0.002868 -0.002868 -In 5.8641 8.76525 5.8641 -0.002868 0.003882 -0.002868 -In 5.8641 5.8641 8.76525 -0.002868 -0.002868 0.003882 -In 2.91733 8.77315 8.77315 0.001087 -0.000869 -0.000869 -In 8.77315 2.91733 8.77315 -0.000869 0.001087 -0.000869 -In 8.77315 8.77315 2.91733 -0.000869 -0.000869 0.001087 -In 2.91698 -0.00637 -0.00637 -0.000645 -0.00143 -0.00143 -In -0.00637 2.91698 -0.00637 -0.00143 -0.000645 -0.00143 -In -0.00637 -0.00637 2.91698 -0.00143 -0.00143 -0.000645 -In 2.92243 -0.01087 5.84599 0.001825 0.00532 0.001376 -In -0.01087 2.92243 5.84599 0.00532 0.001825 0.001376 -In 2.92243 5.84599 -0.01087 0.001825 0.001376 0.00532 -In -0.01087 5.84599 2.92243 0.00532 0.001376 0.001825 -In 5.84599 2.92243 -0.01087 0.001376 0.001825 0.00532 -In 5.84599 -0.01087 2.92243 0.001376 0.00532 0.001825 -In 2.91218 5.84504 5.84504 -0.001361 -0.001532 -0.001532 -In 5.84504 2.91218 5.84504 -0.001532 -0.001361 -0.001532 -In 5.84504 5.84504 2.91218 -0.001532 -0.001532 -0.001361 -In 2.92168 2.92168 8.77079 -0.003597 -0.003597 -0.000221 -In 2.92168 8.77079 2.92168 -0.003597 -0.000221 -0.003597 -In 8.77079 2.92168 2.92168 -0.000221 -0.003597 -0.003597 -In 2.91999 2.91999 2.91999 -0.000876 -0.000876 -0.000876 -P 8.77484 8.77484 8.77484 0.004304 0.004304 0.004304 -P 10.18111 10.18111 10.18111 -0.007723 -0.007723 -0.007723 -P 10.16443 7.37405 7.37405 0.004122 1.5e-5 1.5e-5 -P 7.37405 10.16443 7.37405 1.5e-5 0.004122 1.5e-5 -P 7.37405 7.37405 10.16443 1.5e-5 1.5e-5 0.004122 -P 1.45348 10.23561 7.31172 0.001606 -0.001478 0.001118 -P 1.45348 7.31172 10.23561 0.001606 0.001118 -0.001478 -P 10.23561 1.45348 7.31172 -0.001478 0.001606 0.001118 -P 10.23561 7.31172 1.45348 -0.001478 0.001118 0.001606 -P 7.31172 1.45348 10.23561 0.001118 0.001606 -0.001478 -P 7.31172 10.23561 1.45348 0.001118 -0.001478 0.001606 -P 10.23495 10.23495 4.38183 0.000601 0.000601 0.000742 -P 10.23495 4.38183 10.23495 0.000601 0.000742 0.000601 -P 4.38183 10.23495 10.23495 0.000742 0.000601 0.000601 -P 7.30957 7.30957 4.37889 0.001891 0.001891 0.002476 -P 7.30957 4.37889 7.30957 0.001891 0.002476 0.001891 -P 4.37889 7.30957 7.30957 0.002476 0.001891 0.001891 -P 1.45068 1.45068 10.23346 -0.001011 -0.001011 -3.5e-5 -P 1.45068 10.23346 1.45068 -0.001011 -3.5e-5 -0.001011 -P 10.23346 1.45068 1.45068 -3.5e-5 -0.001011 -0.001011 -P 1.44299 7.31388 4.39282 0.001349 0.002226 -0.000887 -P 1.44299 4.39282 7.31388 0.001349 -0.000887 0.002226 -P 7.31388 1.44299 4.39282 0.002226 0.001349 -0.000887 -P 4.39282 1.44299 7.31388 -0.000887 0.001349 0.002226 -P 7.31388 4.39282 1.44299 0.002226 -0.000887 0.001349 -P 4.39282 7.31388 1.44299 -0.000887 0.002226 0.001349 -P 10.22942 4.39422 4.39422 0.004252 -0.003737 -0.003737 -P 4.39422 10.22942 4.39422 -0.003737 0.004252 -0.003737 -P 4.39422 4.39422 10.22942 -0.003737 -0.003737 0.004252 -P 1.45563 1.45563 4.38542 0.001991 0.001991 -0.001147 -P 1.45563 4.38542 1.45563 0.001991 -0.001147 0.001991 -P 4.38542 1.45563 1.45563 -0.001147 0.001991 0.001991 -P 4.38448 4.38448 4.38448 -0.004712 -0.004712 -0.004712 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61887743 stress="-14.33647 -1.28947 -1.28947 -1.28947 -14.33647 -1.28947 -1.28947 -1.28947 -14.33647" pbc="T T T" -In 11.58584 11.58584 8.79152 0.021572 0.021572 0.025361 -In 11.58584 8.79152 11.58584 0.021572 0.025361 0.021572 -In 8.79152 11.58584 11.58584 0.025361 0.021572 0.021572 -In 0.0331 8.81615 5.86756 -0.002209 -0.032823 0.01053 -In 0.0331 5.86756 8.81615 -0.002209 0.01053 -0.032823 -In 8.81615 0.0331 5.86756 -0.032823 -0.002209 0.01053 -In 8.81615 5.86756 0.0331 -0.032823 0.01053 -0.002209 -In 5.86756 0.0331 8.81615 0.01053 -0.002209 -0.032823 -In 5.86756 8.81615 0.0331 0.01053 -0.032823 -0.002209 -In 8.80602 5.88959 5.88959 -0.001425 -0.004118 -0.004118 -In 5.88959 8.80602 5.88959 -0.004118 -0.001425 -0.004118 -In 5.88959 5.88959 8.80602 -0.004118 -0.004118 -0.001425 -In 2.94116 8.78342 8.78342 -0.004335 0.005572 0.005572 -In 8.78342 2.94116 8.78342 0.005572 -0.004335 0.005572 -In 8.78342 8.78342 2.94116 0.005572 0.005572 -0.004335 -In 2.89837 11.70113 11.70113 0.009158 -0.003536 -0.003536 -In 11.70113 2.89837 11.70113 -0.003536 0.009158 -0.003536 -In 11.70113 11.70113 2.89837 -0.003536 -0.003536 0.009158 -In 2.93406 0.01006 5.84511 -0.00991 -0.007434 0.016973 -In 0.01006 2.93406 5.84511 -0.007434 -0.00991 0.016973 -In 2.93406 5.84511 0.01006 -0.00991 0.016973 -0.007434 -In 0.01006 5.84511 2.93406 -0.007434 0.016973 -0.00991 -In 5.84511 2.93406 0.01006 0.016973 -0.00991 -0.007434 -In 5.84511 0.01006 2.93406 0.016973 -0.007434 -0.00991 -In 2.94458 5.8663 5.8663 0.014566 0.007829 0.007829 -In 5.8663 2.94458 5.8663 0.007829 0.014566 0.007829 -In 5.8663 5.8663 2.94458 0.007829 0.007829 0.014566 -In 2.89854 2.89854 8.7992 -0.009305 -0.009305 -0.068814 -In 2.89854 8.7992 2.89854 -0.009305 -0.068814 -0.009305 -In 8.7992 2.89854 2.89854 -0.068814 -0.009305 -0.009305 -In 2.92681 2.92681 2.92681 0.019445 0.019445 0.019445 -P 8.37548 8.37548 8.37548 0.022207 0.022207 0.022207 -P 9.95835 9.95835 9.95835 0.042799 0.042799 0.042799 -P 10.2378 7.39739 7.39739 -0.042414 -0.026416 -0.026416 -P 7.39739 10.2378 7.39739 -0.026416 -0.042414 -0.026416 -P 7.39739 7.39739 10.2378 -0.026416 -0.026416 -0.042414 -P 1.48264 10.26237 7.33325 0.016758 0.023292 -0.011311 -P 1.48264 7.33325 10.26237 0.016758 -0.011311 0.023292 -P 10.26237 1.48264 7.33325 0.023292 0.016758 -0.011311 -P 10.26237 7.33325 1.48264 0.023292 -0.011311 0.016758 -P 7.33325 1.48264 10.26237 -0.011311 0.016758 0.023292 -P 7.33325 10.26237 1.48264 -0.011311 0.023292 0.016758 -P 10.25119 10.25119 4.40147 0.011456 0.011456 -0.025102 -P 10.25119 4.40147 10.25119 0.011456 -0.025102 0.011456 -P 4.40147 10.25119 10.25119 -0.025102 0.011456 0.011456 -P 7.33019 7.33019 4.41606 -0.00543 -0.00543 -0.005979 -P 7.33019 4.41606 7.33019 -0.00543 -0.005979 -0.00543 -P 4.41606 7.33019 7.33019 -0.005979 -0.00543 -0.00543 -P 1.39874 1.39874 10.21609 -0.003255 -0.003255 0.002477 -P 1.39874 10.21609 1.39874 -0.003255 0.002477 -0.003255 -P 10.21609 1.39874 1.39874 0.002477 -0.003255 -0.003255 -P 1.46706 7.31666 4.39915 -0.016792 0.013778 0.005195 -P 1.46706 4.39915 7.31666 -0.016792 0.005195 0.013778 -P 7.31666 1.46706 4.39915 0.013778 -0.016792 0.005195 -P 4.39915 1.46706 7.31666 0.005195 -0.016792 0.013778 -P 7.31666 4.39915 1.46706 0.013778 0.005195 -0.016792 -P 4.39915 7.31666 1.46706 0.005195 0.013778 -0.016792 -P 10.2325 4.38998 4.38998 0.046313 0.007045 0.007045 -P 4.38998 10.2325 4.38998 0.007045 0.046313 0.007045 -P 4.38998 4.38998 10.2325 0.007045 0.007045 0.046313 -P 1.45805 1.45805 4.37718 -0.010394 -0.010394 -0.011111 -P 1.45805 4.37718 1.45805 -0.010394 -0.011111 -0.010394 -P 4.37718 1.45805 1.45805 -0.011111 -0.010394 -0.010394 -P 4.39543 4.39543 4.39543 -0.017281 -0.017281 -0.017281 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18646754 stress="-11.45656 0.12284 0.12284 0.12284 -11.45656 0.12284 0.12284 0.12284 -11.45656" pbc="T T T" -In 11.68547 11.68547 8.77491 -0.000892 -0.000892 -0.003601 -In 11.68547 8.77491 11.68547 -0.000892 -0.003601 -0.000892 -In 8.77491 11.68547 11.68547 -0.003601 -0.000892 -0.000892 -In -0.02876 8.77544 5.86592 -0.000198 -0.000413 0.00106 -In -0.02876 5.86592 8.77544 -0.000198 0.00106 -0.000413 -In 8.77544 -0.02876 5.86592 -0.000413 -0.000198 0.00106 -In 8.77544 5.86592 -0.02876 -0.000413 0.00106 -0.000198 -In 5.86592 -0.02876 8.77544 0.00106 -0.000198 -0.000413 -In 5.86592 8.77544 -0.02876 0.00106 -0.000413 -0.000198 -In 8.76626 5.86385 5.86385 0.002877 -0.000989 -0.000989 -In 5.86385 8.76626 5.86385 -0.000989 0.002877 -0.000989 -In 5.86385 5.86385 8.76626 -0.000989 -0.000989 0.002877 -In 2.91723 8.77285 8.77285 0.003053 0.000475 0.000475 -In 8.77285 2.91723 8.77285 0.000475 0.003053 0.000475 -In 8.77285 8.77285 2.91723 0.000475 0.000475 0.003053 -In 2.91664 -0.00666 -0.00666 -9.3e-5 -0.000643 -0.000643 -In -0.00666 2.91664 -0.00666 -0.000643 -9.3e-5 -0.000643 -In -0.00666 -0.00666 2.91664 -0.000643 -0.000643 -9.3e-5 -In 2.92253 -0.01013 5.84598 0.001019 0.003682 0.002203 -In -0.01013 2.92253 5.84598 0.003682 0.001019 0.002203 -In 2.92253 5.84598 -0.01013 0.001019 0.002203 0.003682 -In -0.01013 5.84598 2.92253 0.003682 0.002203 0.001019 -In 5.84598 2.92253 -0.01013 0.002203 0.001019 0.003682 -In 5.84598 -0.01013 2.92253 0.002203 0.003682 0.001019 -In 2.91237 5.84509 5.84509 0.001019 -0.001416 -0.001416 -In 5.84509 2.91237 5.84509 -0.001416 0.001019 -0.001416 -In 5.84509 5.84509 2.91237 -0.001416 -0.001416 0.001019 -In 2.92147 2.92147 8.77104 -0.002186 -0.002186 -0.00025 -In 2.92147 8.77104 2.92147 -0.002186 -0.00025 -0.002186 -In 8.77104 2.92147 2.92147 -0.00025 -0.002186 -0.002186 -In 2.91947 2.91947 2.91947 -0.000342 -0.000342 -0.000342 -P 8.77525 8.77525 8.77525 0.000131 0.000131 0.000131 -P 10.18033 10.18033 10.18033 -0.005154 -0.005154 -0.005154 -P 10.1652 7.37413 7.37413 0.006118 -5.6e-5 -5.6e-5 -P 7.37413 10.1652 7.37413 -5.6e-5 0.006118 -5.6e-5 -P 7.37413 7.37413 10.1652 -5.6e-5 -5.6e-5 0.006118 -P 1.45382 10.23568 7.31161 0.001362 -0.000887 -0.000981 -P 1.45382 7.31161 10.23568 0.001362 -0.000981 -0.000887 -P 10.23568 1.45382 7.31161 -0.000887 0.001362 -0.000981 -P 10.23568 7.31161 1.45382 -0.000887 -0.000981 0.001362 -P 7.31161 1.45382 10.23568 -0.000981 0.001362 -0.000887 -P 7.31161 10.23568 1.45382 -0.000981 -0.000887 0.001362 -P 10.23488 10.23488 4.38183 8.8e-5 8.8e-5 -0.002222 -P 10.23488 4.38183 10.23488 8.8e-5 -0.002222 8.8e-5 -P 4.38183 10.23488 10.23488 -0.002222 8.8e-5 8.8e-5 -P 7.30977 7.30977 4.37951 -0.000532 -0.000532 0.00076 -P 7.30977 4.37951 7.30977 -0.000532 0.00076 -0.000532 -P 4.37951 7.30977 7.30977 0.00076 -0.000532 -0.000532 -P 1.45043 1.45043 10.23297 -0.00349 -0.00349 0.002543 -P 1.45043 10.23297 1.45043 -0.00349 0.002543 -0.00349 -P 10.23297 1.45043 1.45043 0.002543 -0.00349 -0.00349 -P 1.44335 7.31421 4.39271 0.001458 0.000377 0.000515 -P 1.44335 4.39271 7.31421 0.001458 0.000515 0.000377 -P 7.31421 1.44335 4.39271 0.000377 0.001458 0.000515 -P 4.39271 1.44335 7.31421 0.000515 0.001458 0.000377 -P 7.31421 4.39271 1.44335 0.000377 0.000515 0.001458 -P 4.39271 7.31421 1.44335 0.000515 0.000377 0.001458 -P 10.2302 4.39377 4.39377 0.0022 -0.002081 -0.002081 -P 4.39377 10.2302 4.39377 -0.002081 0.0022 -0.002081 -P 4.39377 4.39377 10.2302 -0.002081 -0.002081 0.0022 -P 1.45564 1.45564 4.38504 -0.00093 -0.00093 -0.000604 -P 1.45564 4.38504 1.45564 -0.00093 -0.000604 -0.00093 -P 4.38504 1.45564 1.45564 -0.000604 -0.00093 -0.00093 -P 4.38365 4.38365 4.38365 0.000473 0.000473 0.000473 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18650668 stress="-11.45521 0.09577 0.09577 0.09577 -11.45521 0.09577 0.09577 0.09577 -11.45521" pbc="T T T" -In 11.68509 11.68509 8.77412 -0.000614 -0.000614 -0.001172 -In 11.68509 8.77412 11.68509 -0.000614 -0.001172 -0.000614 -In 8.77412 11.68509 11.68509 -0.001172 -0.000614 -0.000614 -In -0.02842 8.77582 5.86545 -0.000789 -0.002809 0.004329 -In -0.02842 5.86545 8.77582 -0.000789 0.004329 -0.002809 -In 8.77582 -0.02842 5.86545 -0.002809 -0.000789 0.004329 -In 8.77582 5.86545 -0.02842 -0.002809 0.004329 -0.000789 -In 5.86545 -0.02842 8.77582 0.004329 -0.000789 -0.002809 -In 5.86545 8.77582 -0.02842 0.004329 -0.002809 -0.000789 -In 8.76728 5.86359 5.86359 0.00185 0.000847 0.000847 -In 5.86359 8.76728 5.86359 0.000847 0.00185 0.000847 -In 5.86359 5.86359 8.76728 0.000847 0.000847 0.00185 -In 2.91714 8.77255 8.77255 0.005118 0.001828 0.001828 -In 8.77255 2.91714 8.77255 0.001828 0.005118 0.001828 -In 8.77255 8.77255 2.91714 0.001828 0.001828 0.005118 -In 2.9163 -0.00695 -0.00695 0.000455 0.000109 0.000109 -In -0.00695 2.9163 -0.00695 0.000109 0.000455 0.000109 -In -0.00695 -0.00695 2.9163 0.000109 0.000109 0.000455 -In 2.92264 -0.00938 5.84597 0.000277 0.002115 0.003107 -In -0.00938 2.92264 5.84597 0.002115 0.000277 0.003107 -In 2.92264 5.84597 -0.00938 0.000277 0.003107 0.002115 -In -0.00938 5.84597 2.92264 0.002115 0.003107 0.000277 -In 5.84597 2.92264 -0.00938 0.003107 0.000277 0.002115 -In 5.84597 -0.00938 2.92264 0.003107 0.002115 0.000277 -In 2.91255 5.84513 5.84513 0.003386 -0.001348 -0.001348 -In 5.84513 2.91255 5.84513 -0.001348 0.003386 -0.001348 -In 5.84513 5.84513 2.91255 -0.001348 -0.001348 0.003386 -In 2.92126 2.92126 8.77131 -0.000901 -0.000901 -0.000316 -In 2.92126 8.77131 2.92126 -0.000901 -0.000316 -0.000901 -In 8.77131 2.92126 2.92126 -0.000316 -0.000901 -0.000901 -In 2.91894 2.91894 2.91894 0.000223 0.000223 0.000223 -P 8.77567 8.77567 8.77567 -0.004138 -0.004138 -0.004138 -P 10.17953 10.17953 10.17953 -0.002531 -0.002531 -0.002531 -P 10.16598 7.37422 7.37422 0.008105 -0.000147 -0.000147 -P 7.37422 10.16598 7.37422 -0.000147 0.008105 -0.000147 -P 7.37422 7.37422 10.16598 -0.000147 -0.000147 0.008105 -P 1.45416 10.23574 7.3115 0.001098 -0.000289 -0.003119 -P 1.45416 7.3115 10.23574 0.001098 -0.003119 -0.000289 -P 10.23574 1.45416 7.3115 -0.000289 0.001098 -0.003119 -P 10.23574 7.3115 1.45416 -0.000289 -0.003119 0.001098 -P 7.3115 1.45416 10.23574 -0.003119 0.001098 -0.000289 -P 7.3115 10.23574 1.45416 -0.003119 -0.000289 0.001098 -P 10.23481 10.23481 4.38183 -0.000402 -0.000402 -0.00522 -P 10.23481 4.38183 10.23481 -0.000402 -0.00522 -0.000402 -P 4.38183 10.23481 10.23481 -0.00522 -0.000402 -0.000402 -P 7.30998 7.30998 4.38014 -0.002978 -0.002978 -0.001031 -P 7.30998 4.38014 7.30998 -0.002978 -0.001031 -0.002978 -P 4.38014 7.30998 7.30998 -0.001031 -0.002978 -0.002978 -P 1.45017 1.45017 10.23247 -0.005986 -0.005986 0.005188 -P 1.45017 10.23247 1.45017 -0.005986 0.005188 -0.005986 -P 10.23247 1.45017 1.45017 0.005188 -0.005986 -0.005986 -P 1.44372 7.31454 4.3926 0.001565 -0.001474 0.001944 -P 1.44372 4.3926 7.31454 0.001565 0.001944 -0.001474 -P 7.31454 1.44372 4.3926 -0.001474 0.001565 0.001944 -P 4.3926 1.44372 7.31454 0.001944 0.001565 -0.001474 -P 7.31454 4.3926 1.44372 -0.001474 0.001944 0.001565 -P 4.3926 7.31454 1.44372 0.001944 -0.001474 0.001565 -P 10.23099 4.39331 4.39331 0.000122 -0.000397 -0.000397 -P 4.39331 10.23099 4.39331 -0.000397 0.000122 -0.000397 -P 4.39331 4.39331 10.23099 -0.000397 -0.000397 0.000122 -P 1.45565 1.45565 4.38466 -0.003869 -0.003869 -3.5e-5 -P 1.45565 4.38466 1.45565 -0.003869 -3.5e-5 -0.003869 -P 4.38466 1.45565 1.45565 -3.5e-5 -0.003869 -0.003869 -P 4.38281 4.38281 4.38281 0.005793 0.005793 0.005793 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18659346 stress="-11.45479 0.09051 0.09051 0.09051 -11.45479 0.09051 0.09051 0.09051 -11.45479" pbc="T T T" -In 11.68481 11.68481 8.77354 -0.001205 -0.001205 -0.001178 -In 11.68481 8.77354 11.68481 -0.001205 -0.001178 -0.001205 -In 8.77354 11.68481 11.68481 -0.001178 -0.001205 -0.001205 -In -0.02827 8.77585 5.86547 8.8e-5 -0.00155 0.001609 -In -0.02827 5.86547 8.77585 8.8e-5 0.001609 -0.00155 -In 8.77585 -0.02827 5.86547 -0.00155 8.8e-5 0.001609 -In 8.77585 5.86547 -0.02827 -0.00155 0.001609 8.8e-5 -In 5.86547 -0.02827 8.77585 0.001609 8.8e-5 -0.00155 -In 5.86547 8.77585 -0.02827 0.001609 -0.00155 8.8e-5 -In 8.76805 5.86349 5.86349 0.000629 0.001542 0.001542 -In 5.86349 8.76805 5.86349 0.001542 0.000629 0.001542 -In 5.86349 5.86349 8.76805 0.001542 0.001542 0.000629 -In 2.91745 8.77249 8.77249 0.002609 5.1e-5 5.1e-5 -In 8.77249 2.91745 8.77249 5.1e-5 0.002609 5.1e-5 -In 8.77249 8.77249 2.91745 5.1e-5 5.1e-5 0.002609 -In 2.91612 -0.00713 -0.00713 -0.000176 3.0e-5 3.0e-5 -In -0.00713 2.91612 -0.00713 3.0e-5 -0.000176 3.0e-5 -In -0.00713 -0.00713 2.91612 3.0e-5 3.0e-5 -0.000176 -In 2.92272 -0.00876 5.84618 0.000481 0.000392 0.001266 -In -0.00876 2.92272 5.84618 0.000392 0.000481 0.001266 -In 2.92272 5.84618 -0.00876 0.000481 0.001266 0.000392 -In -0.00876 5.84618 2.92272 0.000392 0.001266 0.000481 -In 5.84618 2.92272 -0.00876 0.001266 0.000481 0.000392 -In 5.84618 -0.00876 2.92272 0.001266 0.000392 0.000481 -In 2.91292 5.84506 5.84506 0.002448 -0.000467 -0.000467 -In 5.84506 2.91292 5.84506 -0.000467 0.002448 -0.000467 -In 5.84506 5.84506 2.91292 -0.000467 -0.000467 0.002448 -In 2.92106 2.92106 8.77145 -0.001739 -0.001739 0.001569 -In 2.92106 8.77145 2.92106 -0.001739 0.001569 -0.001739 -In 8.77145 2.92106 2.92106 0.001569 -0.001739 -0.001739 -In 2.91863 2.91863 2.91863 0.001195 0.001195 0.001195 -P 8.77564 8.77564 8.77564 -0.003845 -0.003845 -0.003845 -P 10.17885 10.17885 10.17885 -0.002864 -0.002864 -0.002864 -P 10.16706 7.37426 7.37426 0.004397 -0.000864 -0.000864 -P 7.37426 10.16706 7.37426 -0.000864 0.004397 -0.000864 -P 7.37426 7.37426 10.16706 -0.000864 -0.000864 0.004397 -P 1.45446 10.23576 7.31121 0.000858 -0.000435 -0.001351 -P 1.45446 7.31121 10.23576 0.000858 -0.001351 -0.000435 -P 10.23576 1.45446 7.31121 -0.000435 0.000858 -0.001351 -P 10.23576 7.31121 1.45446 -0.000435 -0.001351 0.000858 -P 7.31121 1.45446 10.23576 -0.001351 0.000858 -0.000435 -P 7.31121 10.23576 1.45446 -0.001351 -0.000435 0.000858 -P 10.23473 10.23473 4.38146 0.000179 0.000179 -0.000157 -P 10.23473 4.38146 10.23473 0.000179 -0.000157 0.000179 -P 4.38146 10.23473 10.23473 -0.000157 0.000179 0.000179 -P 7.30989 7.30989 4.38046 -0.001797 -0.001797 -4.1e-5 -P 7.30989 4.38046 7.30989 -0.001797 -4.1e-5 -0.001797 -P 4.38046 7.30989 7.30989 -4.1e-5 -0.001797 -0.001797 -P 1.44958 1.44958 10.23254 -0.003811 -0.003811 0.002619 -P 1.44958 10.23254 1.44958 -0.003811 0.002619 -0.003811 -P 10.23254 1.44958 1.44958 0.002619 -0.003811 -0.003811 -P 1.44407 7.31464 4.39267 0.001505 -0.001246 0.002365 -P 1.44407 4.39267 7.31464 0.001505 0.002365 -0.001246 -P 7.31464 1.44407 4.39267 -0.001246 0.001505 0.002365 -P 4.39267 1.44407 7.31464 0.002365 0.001505 -0.001246 -P 7.31464 4.39267 1.44407 -0.001246 0.002365 0.001505 -P 4.39267 7.31464 1.44407 0.002365 -0.001246 0.001505 -P 10.2315 4.393 4.393 5.0e-5 0.000711 0.000711 -P 4.393 10.2315 4.393 0.000711 5.0e-5 0.000711 -P 4.393 4.393 10.2315 0.000711 0.000711 5.0e-5 -P 1.45537 1.45537 4.38441 -0.002611 -0.002611 0.000768 -P 1.45537 4.38441 1.45537 -0.002611 0.000768 -0.002611 -P 4.38441 1.45537 1.45537 0.000768 -0.002611 -0.002611 -P 4.3827 4.3827 4.3827 0.003976 0.003976 0.003976 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18663875 stress="-11.45469 0.08287 0.08287 0.08287 -11.45469 0.08287 0.08287 0.08287 -11.45469" pbc="T T T" -In 11.68445 11.68445 8.77278 -0.002025 -0.002025 -0.001224 -In 11.68445 8.77278 11.68445 -0.002025 -0.001224 -0.002025 -In 8.77278 11.68445 11.68445 -0.001224 -0.002025 -0.002025 -In -0.02807 8.77589 5.8655 0.001202 2.9e-5 -0.001858 -In -0.02807 5.8655 8.77589 0.001202 -0.001858 2.9e-5 -In 8.77589 -0.02807 5.8655 2.9e-5 0.001202 -0.001858 -In 8.77589 5.8655 -0.02807 2.9e-5 -0.001858 0.001202 -In 5.8655 -0.02807 8.77589 -0.001858 0.001202 2.9e-5 -In 5.8655 8.77589 -0.02807 -0.001858 2.9e-5 0.001202 -In 8.76906 5.86337 5.86337 -0.001003 0.00246 0.00246 -In 5.86337 8.76906 5.86337 0.00246 -0.001003 0.00246 -In 5.86337 5.86337 8.76906 0.00246 0.00246 -0.001003 -In 2.91786 8.77242 8.77242 -0.000577 -0.002169 -0.002169 -In 8.77242 2.91786 8.77242 -0.002169 -0.000577 -0.002169 -In 8.77242 8.77242 2.91786 -0.002169 -0.002169 -0.000577 -In 2.91589 -0.00736 -0.00736 -0.000941 -1.4e-5 -1.4e-5 -In -0.00736 2.91589 -0.00736 -1.4e-5 -0.000941 -1.4e-5 -In -0.00736 -0.00736 2.91589 -1.4e-5 -1.4e-5 -0.000941 -In 2.92284 -0.00795 5.84647 0.00072 -0.001901 -0.001102 -In -0.00795 2.92284 5.84647 -0.001901 0.00072 -0.001102 -In 2.92284 5.84647 -0.00795 0.00072 -0.001102 -0.001901 -In -0.00795 5.84647 2.92284 -0.001901 -0.001102 0.00072 -In 5.84647 2.92284 -0.00795 -0.001102 0.00072 -0.001901 -In 5.84647 -0.00795 2.92284 -0.001102 -0.001901 0.00072 -In 2.91339 5.84497 5.84497 0.001267 0.000633 0.000633 -In 5.84497 2.91339 5.84497 0.000633 0.001267 0.000633 -In 5.84497 5.84497 2.91339 0.000633 0.000633 0.001267 -In 2.9208 2.9208 8.77163 -0.002777 -0.002777 0.003938 -In 2.9208 8.77163 2.9208 -0.002777 0.003938 -0.002777 -In 8.77163 2.9208 2.9208 0.003938 -0.002777 -0.002777 -In 2.91822 2.91822 2.91822 0.002524 0.002524 0.002524 -P 8.77559 8.77559 8.77559 -0.003517 -0.003517 -0.003517 -P 10.17796 10.17796 10.17796 -0.003264 -0.003264 -0.003264 -P 10.16847 7.37431 7.37431 -0.000401 -0.001783 -0.001783 -P 7.37431 10.16847 7.37431 -0.001783 -0.000401 -0.001783 -P 7.37431 7.37431 10.16847 -0.001783 -0.001783 -0.000401 -P 1.45484 10.23578 7.31082 0.000543 -0.00062 0.00094 -P 1.45484 7.31082 10.23578 0.000543 0.00094 -0.00062 -P 10.23578 1.45484 7.31082 -0.00062 0.000543 0.00094 -P 10.23578 7.31082 1.45484 -0.00062 0.00094 0.000543 -P 7.31082 1.45484 10.23578 0.00094 0.000543 -0.00062 -P 7.31082 10.23578 1.45484 0.00094 -0.00062 0.000543 -P 10.23463 10.23463 4.38096 0.000915 0.000915 0.006399 -P 10.23463 4.38096 10.23463 0.000915 0.006399 0.000915 -P 4.38096 10.23463 10.23463 0.006399 0.000915 0.000915 -P 7.30977 7.30977 4.38088 -0.000268 -0.000268 0.001257 -P 7.30977 4.38088 7.30977 -0.000268 0.001257 -0.000268 -P 4.38088 7.30977 7.30977 0.001257 -0.000268 -0.000268 -P 1.4488 1.4488 10.23263 -0.001005 -0.001005 -0.000711 -P 1.4488 10.23263 1.4488 -0.001005 -0.000711 -0.001005 -P 10.23263 1.4488 1.4488 -0.000711 -0.001005 -0.001005 -P 1.44452 7.31478 4.39277 0.001426 -0.00097 0.002907 -P 1.44452 4.39277 7.31478 0.001426 0.002907 -0.00097 -P 7.31478 1.44452 4.39277 -0.00097 0.001426 0.002907 -P 4.39277 1.44452 7.31478 0.002907 0.001426 -0.00097 -P 7.31478 4.39277 1.44452 -0.00097 0.002907 0.001426 -P 4.39277 7.31478 1.44452 0.002907 -0.00097 0.001426 -P 10.23216 4.39259 4.39259 -6.2e-5 0.002155 0.002155 -P 4.39259 10.23216 4.39259 0.002155 -6.2e-5 0.002155 -P 4.39259 4.39259 10.23216 0.002155 0.002155 -6.2e-5 -P 1.45501 1.45501 4.3841 -0.000994 -0.000994 0.001813 -P 1.45501 4.3841 1.45501 -0.000994 0.001813 -0.000994 -P 4.3841 1.45501 1.45501 0.001813 -0.000994 -0.000994 -P 4.38257 4.38257 4.38257 0.001616 0.001616 0.001616 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18668175 stress="-11.45381 0.05969 0.05969 0.05969 -11.45381 0.05969 0.05969 0.05969 -11.45381" pbc="T T T" -In 11.6841 11.6841 8.77233 -0.002383 -0.002383 -0.000874 -In 11.6841 8.77233 11.6841 -0.002383 -0.000874 -0.002383 -In 8.77233 11.6841 11.6841 -0.000874 -0.002383 -0.002383 -In -0.02787 8.77591 5.86535 0.001937 -0.000276 -0.000762 -In -0.02787 5.86535 8.77591 0.001937 -0.000762 -0.000276 -In 8.77591 -0.02787 5.86535 -0.000276 0.001937 -0.000762 -In 8.77591 5.86535 -0.02787 -0.000276 -0.000762 0.001937 -In 5.86535 -0.02787 8.77591 -0.000762 0.001937 -0.000276 -In 5.86535 8.77591 -0.02787 -0.000762 -0.000276 0.001937 -In 8.76942 5.86354 5.86354 -0.001194 0.00129 0.00129 -In 5.86354 8.76942 5.86354 0.00129 -0.001194 0.00129 -In 5.86354 5.86354 8.76942 0.00129 0.00129 -0.001194 -In 2.91798 8.77218 8.77218 0.00094 -0.000394 -0.000394 -In 8.77218 2.91798 8.77218 -0.000394 0.00094 -0.000394 -In 8.77218 8.77218 2.91798 -0.000394 -0.000394 0.00094 -In 2.9157 -0.00746 -0.00746 0.000413 -0.000811 -0.000811 -In -0.00746 2.9157 -0.00746 -0.000811 0.000413 -0.000811 -In -0.00746 -0.00746 2.9157 -0.000811 -0.000811 0.000413 -In 2.92295 -0.00776 5.84649 0.001284 -0.001201 -0.000295 -In -0.00776 2.92295 5.84649 -0.001201 0.001284 -0.000295 -In 2.92295 5.84649 -0.00776 0.001284 -0.000295 -0.001201 -In -0.00776 5.84649 2.92295 -0.001201 -0.000295 0.001284 -In 5.84649 2.92295 -0.00776 -0.000295 0.001284 -0.001201 -In 5.84649 -0.00776 2.92295 -0.000295 -0.001201 0.001284 -In 2.91372 5.84499 5.84499 0.001567 0.001178 0.001178 -In 5.84499 2.91372 5.84499 0.001178 0.001567 0.001178 -In 5.84499 5.84499 2.91372 0.001178 0.001178 0.001567 -In 2.92043 2.92043 8.77208 -0.000528 -0.000528 0.001935 -In 2.92043 8.77208 2.92043 -0.000528 0.001935 -0.000528 -In 8.77208 2.92043 2.92043 0.001935 -0.000528 -0.000528 -In 2.91827 2.91827 2.91827 0.001258 0.001258 0.001258 -P 8.77524 8.77524 8.77524 -0.002979 -0.002979 -0.002979 -P 10.17726 10.17726 10.17726 -0.002901 -0.002901 -0.002901 -P 10.16906 7.37417 7.37417 -0.000552 -0.000709 -0.000709 -P 7.37417 10.16906 7.37417 -0.000709 -0.000552 -0.000709 -P 7.37417 7.37417 10.16906 -0.000709 -0.000709 -0.000552 -P 1.45506 10.23574 7.31074 0.000271 -0.000431 0.001045 -P 1.45506 7.31074 10.23574 0.000271 0.001045 -0.000431 -P 10.23574 1.45506 7.31074 -0.000431 0.000271 0.001045 -P 10.23574 7.31074 1.45506 -0.000431 0.001045 0.000271 -P 7.31074 1.45506 10.23574 0.001045 0.000271 -0.000431 -P 7.31074 10.23574 1.45506 0.001045 -0.000431 0.000271 -P 10.23467 10.23467 4.38133 -0.000169 -0.000169 0.002046 -P 10.23467 4.38133 10.23467 -0.000169 0.002046 -0.000169 -P 4.38133 10.23467 10.23467 0.002046 -0.000169 -0.000169 -P 7.30969 7.30969 4.38118 0.000428 0.000428 0.001608 -P 7.30969 4.38118 7.30969 0.000428 0.001608 0.000428 -P 4.38118 7.30969 7.30969 0.001608 0.000428 0.000428 -P 1.44836 1.44836 10.2326 -0.001332 -0.001332 -0.001114 -P 1.44836 10.2326 1.44836 -0.001332 -0.001114 -0.001332 -P 10.2326 1.44836 1.44836 -0.001114 -0.001332 -0.001332 -P 1.44485 7.31475 4.39308 0.001 1.0e-6 -0.000899 -P 1.44485 4.39308 7.31475 0.001 -0.000899 1.0e-6 -P 7.31475 1.44485 4.39308 1.0e-6 0.001 -0.000899 -P 4.39308 1.44485 7.31475 -0.000899 0.001 1.0e-6 -P 7.31475 4.39308 1.44485 1.0e-6 -0.000899 0.001 -P 4.39308 7.31475 1.44485 -0.000899 1.0e-6 0.001 -P 10.23245 4.3926 4.3926 -0.002373 0.001327 0.001327 -P 4.3926 10.23245 4.3926 0.001327 -0.002373 0.001327 -P 4.3926 4.3926 10.23245 0.001327 0.001327 -0.002373 -P 1.45476 1.45476 4.38412 0.001083 0.001083 0.000471 -P 1.45476 4.38412 1.45476 0.001083 0.000471 0.001083 -P 4.38412 1.45476 1.45476 0.000471 0.001083 0.001083 -P 4.38265 4.38265 4.38265 0.000439 0.000439 0.000439 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.18669351 stress="-11.45291 0.03909 0.03909 0.03909 -11.45291 0.03909 0.03909 0.03909 -11.45291" pbc="T T T" -In 11.68377 11.68377 8.77191 -0.002628 -0.002628 -0.00037 -In 11.68377 8.77191 11.68377 -0.002628 -0.00037 -0.002628 -In 8.77191 11.68377 11.68377 -0.00037 -0.002628 -0.002628 -In -0.02768 8.77593 5.8652 0.002576 -0.000549 0.000214 -In -0.02768 5.8652 8.77593 0.002576 0.000214 -0.000549 -In 8.77593 -0.02768 5.8652 -0.000549 0.002576 0.000214 -In 8.77593 5.8652 -0.02768 -0.000549 0.000214 0.002576 -In 5.8652 -0.02768 8.77593 0.000214 0.002576 -0.000549 -In 5.8652 8.77593 -0.02768 0.000214 -0.000549 0.002576 -In 8.76975 5.86369 5.86369 -0.001558 0.000244 0.000244 -In 5.86369 8.76975 5.86369 0.000244 -0.001558 0.000244 -In 5.86369 5.86369 8.76975 0.000244 0.000244 -0.001558 -In 2.9181 8.77197 8.77197 0.002255 0.001255 0.001255 -In 8.77197 2.9181 8.77197 0.001255 0.002255 0.001255 -In 8.77197 8.77197 2.9181 0.001255 0.001255 0.002255 -In 2.91552 -0.00756 -0.00756 0.001703 -0.001506 -0.001506 -In -0.00756 2.91552 -0.00756 -0.001506 0.001703 -0.001506 -In -0.00756 -0.00756 2.91552 -0.001506 -0.001506 0.001703 -In 2.92306 -0.00759 5.84652 0.001797 -0.000627 0.000423 -In -0.00759 2.92306 5.84652 -0.000627 0.001797 0.000423 -In 2.92306 5.84652 -0.00759 0.001797 0.000423 -0.000627 -In -0.00759 5.84652 2.92306 -0.000627 0.000423 0.001797 -In 5.84652 2.92306 -0.00759 0.000423 0.001797 -0.000627 -In 5.84652 -0.00759 2.92306 0.000423 -0.000627 0.001797 -In 2.91403 5.84501 5.84501 0.001734 0.001694 0.001694 -In 5.84501 2.91403 5.84501 0.001694 0.001734 0.001694 -In 5.84501 5.84501 2.91403 0.001694 0.001694 0.001734 -In 2.92009 2.92009 8.77249 0.001604 0.001604 7.5e-5 -In 2.92009 8.77249 2.92009 0.001604 7.5e-5 0.001604 -In 8.77249 2.92009 2.92009 7.5e-5 0.001604 0.001604 -In 2.91831 2.91831 2.91831 0.00019 0.00019 0.00019 -P 8.77493 8.77493 8.77493 -0.002502 -0.002502 -0.002502 -P 10.17662 10.17662 10.17662 -0.002542 -0.002542 -0.002542 -P 10.1696 7.37404 7.37404 -0.000737 0.000279 0.000279 -P 7.37404 10.1696 7.37404 0.000279 -0.000737 0.000279 -P 7.37404 7.37404 10.1696 0.000279 0.000279 -0.000737 -P 1.45526 10.23569 7.31066 2.5e-5 -0.000274 0.001139 -P 1.45526 7.31066 10.23569 2.5e-5 0.001139 -0.000274 -P 10.23569 1.45526 7.31066 -0.000274 2.5e-5 0.001139 -P 10.23569 7.31066 1.45526 -0.000274 0.001139 2.5e-5 -P 7.31066 1.45526 10.23569 0.001139 2.5e-5 -0.000274 -P 7.31066 10.23569 1.45526 0.001139 -0.000274 2.5e-5 -P 10.23471 10.23471 4.38167 -0.001163 -0.001163 -0.001944 -P 10.23471 4.38167 10.23471 -0.001163 -0.001944 -0.001163 -P 4.38167 10.23471 10.23471 -0.001944 -0.001163 -0.001163 -P 7.30962 7.30962 4.38146 0.001061 0.001061 0.001944 -P 7.30962 4.38146 7.30962 0.001061 0.001944 0.001061 -P 4.38146 7.30962 7.30962 0.001944 0.001061 0.001061 -P 1.44795 1.44795 10.23258 -0.001618 -0.001618 -0.001501 -P 1.44795 10.23258 1.44795 -0.001618 -0.001501 -0.001618 -P 10.23258 1.44795 1.44795 -0.001501 -0.001618 -0.001618 -P 1.44516 7.31472 4.39336 0.00059 0.000906 -0.004396 -P 1.44516 4.39336 7.31472 0.00059 -0.004396 0.000906 -P 7.31472 1.44516 4.39336 0.000906 0.00059 -0.004396 -P 4.39336 1.44516 7.31472 -0.004396 0.00059 0.000906 -P 7.31472 4.39336 1.44516 0.000906 -0.004396 0.00059 -P 4.39336 7.31472 1.44516 -0.004396 0.000906 0.00059 -P 10.23272 4.39262 4.39262 -0.004485 0.000551 0.000551 -P 4.39262 10.23272 4.39262 0.000551 -0.004485 0.000551 -P 4.39262 4.39262 10.23272 0.000551 0.000551 -0.004485 -P 1.45453 1.45453 4.38414 0.002991 0.002991 -0.000766 -P 1.45453 4.38414 1.45453 0.002991 -0.000766 0.002991 -P 4.38414 1.45453 1.45453 -0.000766 0.002991 0.002991 -P 4.38273 4.38273 4.38273 -0.000669 -0.000669 -0.000669 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62089551 stress="-14.27014 -1.25322 -1.25322 -1.25322 -14.27014 -1.25322 -1.25322 -1.25322 -14.27014" pbc="T T T" -In 11.58894 11.58894 8.79474 0.015833 0.015833 0.0091 -In 11.58894 8.79474 11.58894 0.015833 0.0091 0.015833 -In 8.79474 11.58894 11.58894 0.0091 0.015833 0.015833 -In 0.03203 8.81444 5.86855 -0.005194 -0.01399 0.012515 -In 0.03203 5.86855 8.81444 -0.005194 0.012515 -0.01399 -In 8.81444 0.03203 5.86855 -0.01399 -0.005194 0.012515 -In 8.81444 5.86855 0.03203 -0.01399 0.012515 -0.005194 -In 5.86855 0.03203 8.81444 0.012515 -0.005194 -0.01399 -In 5.86855 8.81444 0.03203 0.012515 -0.01399 -0.005194 -In 8.80493 5.88637 5.88637 -0.001872 -0.004773 -0.004773 -In 5.88637 8.80493 5.88637 -0.004773 -0.001872 -0.004773 -In 5.88637 5.88637 8.80493 -0.004773 -0.004773 -0.001872 -In 2.94165 8.78359 8.78359 -0.011468 0.009057 0.009057 -In 8.78359 2.94165 8.78359 0.009057 -0.011468 0.009057 -In 8.78359 8.78359 2.94165 0.009057 0.009057 -0.011468 -In 2.89722 11.70079 11.70079 0.011338 0.001086 0.001086 -In 11.70079 2.89722 11.70079 0.001086 0.011338 0.001086 -In 11.70079 11.70079 2.89722 0.001086 0.001086 0.011338 -In 2.93335 0.01025 5.84524 -0.008223 0.000403 0.009285 -In 0.01025 2.93335 5.84524 0.000403 -0.008223 0.009285 -In 2.93335 5.84524 0.01025 -0.008223 0.009285 0.000403 -In 0.01025 5.84524 2.93335 0.000403 0.009285 -0.008223 -In 5.84524 2.93335 0.01025 0.009285 -0.008223 0.000403 -In 5.84524 0.01025 2.93335 0.009285 0.000403 -0.008223 -In 2.94708 5.86718 5.86718 -0.003717 0.002172 0.002172 -In 5.86718 2.94708 5.86718 0.002172 -0.003717 0.002172 -In 5.86718 5.86718 2.94708 0.002172 0.002172 -0.003717 -In 2.89811 2.89811 8.7954 0.001735 0.001735 -0.043834 -In 2.89811 8.7954 2.89811 0.001735 -0.043834 0.001735 -In 8.7954 2.89811 2.89811 -0.043834 0.001735 0.001735 -In 2.92707 2.92707 2.92707 0.012576 0.012576 0.012576 -P 8.37893 8.37893 8.37893 0.02397 0.02397 0.02397 -P 9.96304 9.96304 9.96304 0.035025 0.035025 0.035025 -P 10.23117 7.39499 7.39499 -0.019647 -0.016769 -0.016769 -P 7.39499 10.23117 7.39499 -0.016769 -0.019647 -0.016769 -P 7.39499 7.39499 10.23117 -0.016769 -0.016769 -0.019647 -P 1.48354 10.26357 7.33316 -0.002409 0.007539 -0.004706 -P 1.48354 7.33316 10.26357 -0.002409 -0.004706 0.007539 -P 10.26357 1.48354 7.33316 0.007539 -0.002409 -0.004706 -P 10.26357 7.33316 1.48354 0.007539 -0.004706 -0.002409 -P 7.33316 1.48354 10.26357 -0.004706 -0.002409 0.007539 -P 7.33316 10.26357 1.48354 -0.004706 0.007539 -0.002409 -P 10.25229 10.25229 4.39964 0.001823 0.001823 3.8e-5 -P 10.25229 4.39964 10.25229 0.001823 3.8e-5 0.001823 -P 4.39964 10.25229 10.25229 3.8e-5 0.001823 0.001823 -P 7.33063 7.33063 4.41655 -0.006823 -0.006823 -0.009517 -P 7.33063 4.41655 7.33063 -0.006823 -0.009517 -0.006823 -P 4.41655 7.33063 7.33063 -0.009517 -0.006823 -0.006823 -P 1.40049 1.40049 10.21645 -0.001376 -0.001376 0.002948 -P 1.40049 10.21645 1.40049 -0.001376 0.002948 -0.001376 -P 10.21645 1.40049 1.40049 0.002948 -0.001376 -0.001376 -P 1.46666 7.31648 4.39975 -0.013795 0.002017 0.010091 -P 1.46666 4.39975 7.31648 -0.013795 0.010091 0.002017 -P 7.31648 1.46666 4.39975 0.002017 -0.013795 0.010091 -P 4.39975 1.46666 7.31648 0.010091 -0.013795 0.002017 -P 7.31648 4.39975 1.46666 0.002017 0.010091 -0.013795 -P 4.39975 7.31648 1.46666 0.010091 0.002017 -0.013795 -P 10.23461 4.38936 4.38936 0.02693 -0.002256 -0.002256 -P 4.38936 10.23461 4.38936 -0.002256 0.02693 -0.002256 -P 4.38936 4.38936 10.23461 -0.002256 -0.002256 0.02693 -P 1.45738 1.45738 4.37544 -0.005345 -0.005345 0.0017 -P 1.45738 4.37544 1.45738 -0.005345 0.0017 -0.005345 -P 4.37544 1.45738 1.45738 0.0017 -0.005345 -0.005345 -P 4.39488 4.39488 4.39488 -0.009368 -0.009368 -0.009368 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62033628 stress="-14.18404 -1.19576 -1.19576 -1.19576 -14.18404 -1.19576 -1.19576 -1.19576 -14.18404" pbc="T T T" -In 11.59303 11.59303 8.79898 0.007869 0.007869 -0.012002 -In 11.59303 8.79898 11.59303 0.007869 -0.012002 0.007869 -In 8.79898 11.59303 11.59303 -0.012002 0.007869 0.007869 -In 0.03061 8.81218 5.86987 -0.009246 0.011161 0.014816 -In 0.03061 5.86987 8.81218 -0.009246 0.014816 0.011161 -In 8.81218 0.03061 5.86987 0.011161 -0.009246 0.014816 -In 8.81218 5.86987 0.03061 0.011161 0.014816 -0.009246 -In 5.86987 0.03061 8.81218 0.014816 -0.009246 0.011161 -In 5.86987 8.81218 0.03061 0.014816 0.011161 -0.009246 -In 8.80349 5.88214 5.88214 -0.002175 -0.006038 -0.006038 -In 5.88214 8.80349 5.88214 -0.006038 -0.002175 -0.006038 -In 5.88214 5.88214 8.80349 -0.006038 -0.006038 -0.002175 -In 2.9423 8.78381 8.78381 -0.020884 0.013676 0.013676 -In 8.78381 2.9423 8.78381 0.013676 -0.020884 0.013676 -In 8.78381 8.78381 2.9423 0.013676 0.013676 -0.020884 -In 2.89569 11.70034 11.70034 0.013954 0.00725 0.00725 -In 11.70034 2.89569 11.70034 0.00725 0.013954 0.00725 -In 11.70034 11.70034 2.89569 0.00725 0.00725 0.013954 -In 2.9324 0.01049 5.84541 -0.005998 0.010594 -0.000939 -In 0.01049 2.9324 5.84541 0.010594 -0.005998 -0.000939 -In 2.9324 5.84541 0.01049 -0.005998 -0.000939 0.010594 -In 0.01049 5.84541 2.9324 0.010594 -0.000939 -0.005998 -In 5.84541 2.9324 0.01049 -0.000939 -0.005998 0.010594 -In 5.84541 0.01049 2.9324 -0.000939 0.010594 -0.005998 -In 2.95037 5.86835 5.86835 -0.02773 -0.005309 -0.005309 -In 5.86835 2.95037 5.86835 -0.005309 -0.02773 -0.005309 -In 5.86835 5.86835 2.95037 -0.005309 -0.005309 -0.02773 -In 2.89755 2.89755 8.79039 0.015995 0.015995 -0.010775 -In 2.89755 8.79039 2.89755 0.015995 -0.010775 0.015995 -In 8.79039 2.89755 2.89755 -0.010775 0.015995 0.015995 -In 2.92742 2.92742 2.92742 0.003488 0.003488 0.003488 -P 8.38346 8.38346 8.38346 0.027816 0.027816 0.027816 -P 9.96922 9.96922 9.96922 0.025989 0.025989 0.025989 -P 10.22245 7.39183 7.39183 0.007388 -0.004208 -0.004208 -P 7.39183 10.22245 7.39183 -0.004208 0.007388 -0.004208 -P 7.39183 7.39183 10.22245 -0.004208 -0.004208 0.007388 -P 1.48472 10.26515 7.33304 -0.027447 -0.013109 0.004157 -P 1.48472 7.33304 10.26515 -0.027447 0.004157 -0.013109 -P 10.26515 1.48472 7.33304 -0.013109 -0.027447 0.004157 -P 10.26515 7.33304 1.48472 -0.013109 0.004157 -0.027447 -P 7.33304 1.48472 10.26515 0.004157 -0.027447 -0.013109 -P 7.33304 10.26515 1.48472 0.004157 -0.013109 -0.027447 -P 10.25372 10.25372 4.39723 -0.01104 -0.01104 0.033206 -P 10.25372 4.39723 10.25372 -0.01104 0.033206 -0.01104 -P 4.39723 10.25372 10.25372 0.033206 -0.01104 -0.01104 -P 7.33121 7.33121 4.4172 -0.008542 -0.008542 -0.014028 -P 7.33121 4.4172 7.33121 -0.008542 -0.014028 -0.008542 -P 4.4172 7.33121 7.33121 -0.014028 -0.008542 -0.008542 -P 1.40279 1.40279 10.21691 0.001693 0.001693 0.003543 -P 1.40279 10.21691 1.40279 0.001693 0.003543 0.001693 -P 10.21691 1.40279 1.40279 0.003543 0.001693 0.001693 -P 1.46614 7.31624 4.40055 -0.009882 -0.013556 0.016674 -P 1.46614 4.40055 7.31624 -0.009882 0.016674 -0.013556 -P 7.31624 1.46614 4.40055 -0.013556 -0.009882 0.016674 -P 4.40055 1.46614 7.31624 0.016674 -0.009882 -0.013556 -P 7.31624 4.40055 1.46614 -0.013556 0.016674 -0.009882 -P 4.40055 7.31624 1.46614 0.016674 -0.013556 -0.009882 -P 10.23738 4.38855 4.38855 0.001481 -0.014489 -0.014489 -P 4.38855 10.23738 4.38855 -0.014489 0.001481 -0.014489 -P 4.38855 4.38855 10.23738 -0.014489 -0.014489 0.001481 -P 1.45649 1.45649 4.37314 0.001387 0.001387 0.018674 -P 1.45649 4.37314 1.45649 0.001387 0.018674 0.001387 -P 4.37314 1.45649 1.45649 0.018674 0.001387 0.001387 -P 4.39415 4.39415 4.39415 0.001123 0.001123 0.001123 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.62089196 stress="-14.09582 -1.07252 -1.07252 -1.07252 -14.09582 -1.07252 -1.07252 -1.07252 -14.09582" pbc="T T T" -In 11.59584 11.59584 8.80005 0.002822 0.002822 -0.008288 -In 11.59584 8.80005 11.59584 0.002822 -0.008288 0.002822 -In 8.80005 11.59584 11.59584 -0.008288 0.002822 0.002822 -In 0.02904 8.81205 5.87189 -0.010889 0.001296 0.007279 -In 0.02904 5.87189 8.81205 -0.010889 0.007279 0.001296 -In 8.81205 0.02904 5.87189 0.001296 -0.010889 0.007279 -In 8.81205 5.87189 0.02904 0.001296 0.007279 -0.010889 -In 5.87189 0.02904 8.81205 0.007279 -0.010889 0.001296 -In 5.87189 8.81205 0.02904 0.007279 0.001296 -0.010889 -In 8.80255 5.87942 5.87942 -0.002157 -0.007748 -0.007748 -In 5.87942 8.80255 5.87942 -0.007748 -0.002157 -0.007748 -In 5.87942 5.87942 8.80255 -0.007748 -0.007748 -0.002157 -In 2.94073 8.78517 8.78517 -0.008793 0.004286 0.004286 -In 8.78517 2.94073 8.78517 0.004286 -0.008793 0.004286 -In 8.78517 8.78517 2.94073 0.004286 0.004286 -0.008793 -In 2.89618 11.70078 11.70078 0.017347 -0.000444 -0.000444 -In 11.70078 2.89618 11.70078 -0.000444 0.017347 -0.000444 -In 11.70078 11.70078 2.89618 -0.000444 -0.000444 0.017347 -In 2.93138 0.01158 5.84541 -0.003569 -0.003486 0.004406 -In 0.01158 2.93138 5.84541 -0.003486 -0.003569 0.004406 -In 2.93138 5.84541 0.01158 -0.003569 0.004406 -0.003486 -In 0.01158 5.84541 2.93138 -0.003486 0.004406 -0.003569 -In 5.84541 2.93138 0.01158 0.004406 -0.003569 -0.003486 -In 5.84541 0.01158 2.93138 0.004406 -0.003486 -0.003569 -In 2.94953 5.86847 5.86847 -0.017903 -0.009791 -0.009791 -In 5.86847 2.94953 5.86847 -0.009791 -0.017903 -0.009791 -In 5.86847 5.86847 2.94953 -0.009791 -0.009791 -0.017903 -In 2.89872 2.89872 8.78685 0.008609 0.008609 -0.002144 -In 2.89872 8.78685 2.89872 0.008609 -0.002144 0.008609 -In 8.78685 2.89872 2.89872 -0.002144 0.008609 0.008609 -In 2.92792 2.92792 2.92792 -0.001517 -0.001517 -0.001517 -P 8.38832 8.38832 8.38832 0.041568 0.041568 0.041568 -P 9.97476 9.97476 9.97476 0.011123 0.011123 0.011123 -P 10.21866 7.38982 7.38982 0.010615 -0.000254 -0.000254 -P 7.38982 10.21866 7.38982 -0.000254 0.010615 -0.000254 -P 7.38982 7.38982 10.21866 -0.000254 -0.000254 0.010615 -P 1.48283 10.26476 7.33336 -0.011827 -0.003849 0.002218 -P 1.48283 7.33336 10.26476 -0.011827 0.002218 -0.003849 -P 10.26476 1.48283 7.33336 -0.003849 -0.011827 0.002218 -P 10.26476 7.33336 1.48283 -0.003849 0.002218 -0.011827 -P 7.33336 1.48283 10.26476 0.002218 -0.011827 -0.003849 -P 7.33336 10.26476 1.48283 0.002218 -0.003849 -0.011827 -P 10.25345 10.25345 4.39902 -0.006284 -0.006284 0.017939 -P 10.25345 4.39902 10.25345 -0.006284 0.017939 -0.006284 -P 4.39902 10.25345 10.25345 0.017939 -0.006284 -0.006284 -P 7.33073 7.33073 4.41625 0.000175 0.000175 -0.021738 -P 7.33073 4.41625 7.33073 0.000175 -0.021738 0.000175 -P 4.41625 7.33073 7.33073 -0.021738 0.000175 0.000175 -P 1.40413 1.40413 10.21747 0.011062 0.011062 -0.003006 -P 1.40413 10.21747 1.40413 0.011062 -0.003006 0.011062 -P 10.21747 1.40413 1.40413 -0.003006 0.011062 0.011062 -P 1.46497 7.31488 4.40248 -0.012172 0.000224 0.006318 -P 1.46497 4.40248 7.31488 -0.012172 0.006318 0.000224 -P 7.31488 1.46497 4.40248 0.000224 -0.012172 0.006318 -P 4.40248 1.46497 7.31488 0.006318 -0.012172 0.000224 -P 7.31488 4.40248 1.46497 0.000224 0.006318 -0.012172 -P 4.40248 7.31488 1.46497 0.006318 0.000224 -0.012172 -P 10.23894 4.38681 4.38681 -0.005339 -0.008444 -0.008444 -P 4.38681 10.23894 4.38681 -0.008444 -0.005339 -0.008444 -P 4.38681 4.38681 10.23894 -0.008444 -0.008444 -0.005339 -P 1.45616 1.45616 4.37367 0.008125 0.008125 0.009121 -P 1.45616 4.37367 1.45616 0.008125 0.009121 0.008125 -P 4.37367 1.45616 1.45616 0.009121 0.008125 0.008125 -P 4.39388 4.39388 4.39388 0.007049 0.007049 0.007049 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.61936986 stress="-13.96681 -0.88529 -0.88529 -0.88529 -13.96681 -0.88529 -0.88529 -0.88529 -13.96681" pbc="T T T" -In 11.59998 11.59998 8.80164 -0.004738 -0.004738 -0.00243 -In 11.59998 8.80164 11.59998 -0.004738 -0.00243 -0.004738 -In 8.80164 11.59998 11.59998 -0.00243 -0.004738 -0.004738 -In 0.02673 8.81185 5.87487 -0.013864 -0.012894 -0.003824 -In 0.02673 5.87487 8.81185 -0.013864 -0.003824 -0.012894 -In 8.81185 0.02673 5.87487 -0.012894 -0.013864 -0.003824 -In 8.81185 5.87487 0.02673 -0.012894 -0.003824 -0.013864 -In 5.87487 0.02673 8.81185 -0.003824 -0.013864 -0.012894 -In 5.87487 8.81185 0.02673 -0.003824 -0.012894 -0.013864 -In 8.80117 5.87542 5.87542 -0.001885 -0.01073 -0.01073 -In 5.87542 8.80117 5.87542 -0.01073 -0.001885 -0.01073 -In 5.87542 5.87542 8.80117 -0.01073 -0.01073 -0.001885 -In 2.93841 8.78717 8.78717 0.008624 -0.009231 -0.009231 -In 8.78717 2.93841 8.78717 -0.009231 0.008624 -0.009231 -In 8.78717 8.78717 2.93841 -0.009231 -0.009231 0.008624 -In 2.89691 11.70141 11.70141 0.022311 -0.011556 -0.011556 -In 11.70141 2.89691 11.70141 -0.011556 0.022311 -0.011556 -In 11.70141 11.70141 2.89691 -0.011556 -0.011556 0.022311 -In 2.92986 0.01319 5.84542 -9.1e-5 -0.024156 0.0122 -In 0.01319 2.92986 5.84542 -0.024156 -9.1e-5 0.0122 -In 2.92986 5.84542 0.01319 -9.1e-5 0.0122 -0.024156 -In 0.01319 5.84542 2.92986 -0.024156 0.0122 -9.1e-5 -In 5.84542 2.92986 0.01319 0.0122 -9.1e-5 -0.024156 -In 5.84542 0.01319 2.92986 0.0122 -0.024156 -9.1e-5 -In 2.94829 5.86864 5.86864 -0.003321 -0.016347 -0.016347 -In 5.86864 2.94829 5.86864 -0.016347 -0.003321 -0.016347 -In 5.86864 5.86864 2.94829 -0.016347 -0.016347 -0.003321 -In 2.90045 2.90045 8.78163 -0.001925 -0.001925 0.010446 -In 2.90045 8.78163 2.90045 -0.001925 0.010446 -0.001925 -In 8.78163 2.90045 2.90045 0.010446 -0.001925 -0.001925 -In 2.92865 2.92865 2.92865 -0.008832 -0.008832 -0.008832 -P 8.39548 8.39548 8.39548 0.063761 0.063761 0.063761 -P 9.98291 9.98291 9.98291 -0.009053 -0.009053 -0.009053 -P 10.21307 7.38687 7.38687 0.013514 0.004894 0.004894 -P 7.38687 10.21307 7.38687 0.004894 0.013514 0.004894 -P 7.38687 7.38687 10.21307 0.004894 0.004894 0.013514 -P 1.48003 10.26419 7.33383 0.011115 0.009742 -0.000456 -P 1.48003 7.33383 10.26419 0.011115 -0.000456 0.009742 -P 10.26419 1.48003 7.33383 0.009742 0.011115 -0.000456 -P 10.26419 7.33383 1.48003 0.009742 -0.000456 0.011115 -P 7.33383 1.48003 10.26419 -0.000456 0.011115 0.009742 -P 7.33383 10.26419 1.48003 -0.000456 0.009742 0.011115 -P 10.25306 10.25306 4.40166 0.000616 0.000616 -0.004486 -P 10.25306 4.40166 10.25306 0.000616 -0.004486 0.000616 -P 4.40166 10.25306 10.25306 -0.004486 0.000616 0.000616 -P 7.33002 7.33002 4.41485 0.012869 0.012869 -0.032917 -P 7.33002 4.41485 7.33002 0.012869 -0.032917 0.012869 -P 4.41485 7.33002 7.33002 -0.032917 0.012869 0.012869 -P 1.40609 1.40609 10.2183 0.025097 0.025097 -0.012667 -P 1.40609 10.2183 1.40609 0.025097 -0.012667 0.025097 -P 10.2183 1.40609 1.40609 -0.012667 0.025097 0.025097 -P 1.46325 7.31289 4.40533 -0.015627 0.020407 -0.00891 -P 1.46325 4.40533 7.31289 -0.015627 -0.00891 0.020407 -P 7.31289 1.46325 4.40533 0.020407 -0.015627 -0.00891 -P 4.40533 1.46325 7.31289 -0.00891 -0.015627 0.020407 -P 7.31289 4.40533 1.46325 0.020407 -0.00891 -0.015627 -P 4.40533 7.31289 1.46325 -0.00891 0.020407 -0.015627 -P 10.24124 4.38425 4.38425 -0.015564 0.000188 0.000188 -P 4.38425 10.24124 4.38425 0.000188 -0.015564 0.000188 -P 4.38425 4.38425 10.24124 0.000188 0.000188 -0.015564 -P 1.45568 1.45568 4.37445 0.018045 0.018045 -0.004922 -P 1.45568 4.37445 1.45568 0.018045 -0.004922 0.018045 -P 4.37445 1.45568 1.45568 -0.004922 0.018045 0.018045 -P 4.39348 4.39348 4.39348 0.015773 0.015773 0.015773 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.03091647 stress="-14.36645 3.10266 3.10266 3.10266 -14.36645 3.10266 3.10266 3.10266 -14.36645" pbc="T T T" -In 11.62634 11.62634 8.90973 -0.008378 -0.008378 -0.022112 -In 11.62634 8.90973 11.62634 -0.008378 -0.022112 -0.008378 -In 8.90973 11.62634 11.62634 -0.022112 -0.008378 -0.008378 -In 11.6761 8.84924 5.90865 0.005204 -0.023387 -0.00511 -In 11.6761 5.90865 8.84924 0.005204 -0.00511 -0.023387 -In 8.84924 11.6761 5.90865 -0.023387 0.005204 -0.00511 -In 8.84924 5.90865 11.6761 -0.023387 -0.00511 0.005204 -In 5.90865 11.6761 8.84924 -0.00511 0.005204 -0.023387 -In 5.90865 8.84924 11.6761 -0.00511 -0.023387 0.005204 -In 8.77827 5.83373 5.83373 -0.011603 0.00309 0.00309 -In 5.83373 8.77827 5.83373 0.00309 -0.011603 0.00309 -In 5.83373 5.83373 8.77827 0.00309 0.00309 -0.011603 -In 2.91805 8.77932 8.77932 -0.047371 -0.124332 -0.124332 -In 8.77932 2.91805 8.77932 -0.124332 -0.047371 -0.124332 -In 8.77932 8.77932 2.91805 -0.124332 -0.124332 -0.047371 -In 2.92213 0.00951 0.00951 -7.7e-5 -0.01319 -0.01319 -In 0.00951 2.92213 0.00951 -0.01319 -7.7e-5 -0.01319 -In 0.00951 0.00951 2.92213 -0.01319 -0.01319 -7.7e-5 -In 2.91492 11.70618 5.8695 0.066188 -0.024626 -0.02354 -In 11.70618 2.91492 5.8695 -0.024626 0.066188 -0.02354 -In 2.91492 5.8695 11.70618 0.066188 -0.02354 -0.024626 -In 11.70618 5.8695 2.91492 -0.024626 -0.02354 0.066188 -In 5.8695 2.91492 11.70618 -0.02354 0.066188 -0.024626 -In 5.8695 11.70618 2.91492 -0.02354 -0.024626 0.066188 -In 2.91521 5.86396 5.86396 -0.039857 -0.094 -0.094 -In 5.86396 2.91521 5.86396 -0.094 -0.039857 -0.094 -In 5.86396 5.86396 2.91521 -0.094 -0.094 -0.039857 -In 2.91204 2.91204 8.78693 0.024629 0.024629 -0.16306 -In 2.91204 8.78693 2.91204 0.024629 -0.16306 0.024629 -In 8.78693 2.91204 2.91204 -0.16306 0.024629 0.024629 -In 2.92853 2.92853 2.92853 -0.022558 -0.022558 -0.022558 -P 8.01894 8.01894 8.01894 0.001993 0.001993 0.001993 -P 10.04194 10.04194 10.04194 0.083881 0.083881 0.083881 -P 10.10122 7.39955 7.39955 -0.058861 -0.011265 -0.011265 -P 7.39955 10.10122 7.39955 -0.011265 -0.058861 -0.011265 -P 7.39955 7.39955 10.10122 -0.011265 -0.011265 -0.058861 -P 1.44865 10.27905 7.3632 0.004452 0.008535 0.014389 -P 1.44865 7.3632 10.27905 0.004452 0.014389 0.008535 -P 10.27905 1.44865 7.3632 0.008535 0.004452 0.014389 -P 10.27905 7.3632 1.44865 0.008535 0.014389 0.004452 -P 7.3632 1.44865 10.27905 0.014389 0.004452 0.008535 -P 7.3632 10.27905 1.44865 0.014389 0.008535 0.004452 -P 10.23868 10.23868 4.37156 0.075826 0.075826 0.042835 -P 10.23868 4.37156 10.23868 0.075826 0.042835 0.075826 -P 4.37156 10.23868 10.23868 0.042835 0.075826 0.075826 -P 7.30961 7.30961 4.37995 0.103999 0.103999 0.02992 -P 7.30961 4.37995 7.30961 0.103999 0.02992 0.103999 -P 4.37995 7.30961 7.30961 0.02992 0.103999 0.103999 -P 1.45216 1.45216 10.24831 -0.015813 -0.015813 -0.005449 -P 1.45216 10.24831 1.45216 -0.015813 -0.005449 -0.015813 -P 10.24831 1.45216 1.45216 -0.005449 -0.015813 -0.015813 -P 1.41193 7.33105 4.44192 0.111943 0.063451 -0.16077 -P 1.41193 4.44192 7.33105 0.111943 -0.16077 0.063451 -P 7.33105 1.41193 4.44192 0.063451 0.111943 -0.16077 -P 4.44192 1.41193 7.33105 -0.16077 0.111943 0.063451 -P 7.33105 4.44192 1.41193 0.063451 -0.16077 0.111943 -P 4.44192 7.33105 1.41193 -0.16077 0.063451 0.111943 -P 10.2506 4.37813 4.37813 0.047241 -0.017022 -0.017022 -P 4.37813 10.2506 4.37813 -0.017022 0.047241 -0.017022 -P 4.37813 4.37813 10.2506 -0.017022 -0.017022 0.047241 -P 1.46301 1.46301 4.39477 0.056821 0.056821 0.068628 -P 1.46301 4.39477 1.46301 0.056821 0.068628 0.056821 -P 4.39477 1.46301 1.46301 0.068628 0.056821 0.056821 -P 4.38811 4.38811 4.38811 0.062259 0.062259 0.062259 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0664563 stress="-14.03665 2.46482 2.46482 2.46482 -14.03665 2.46482 2.46482 2.46482 -14.03665" pbc="T T T" -In 11.63471 11.63471 8.90254 0.003858 0.003858 0.004283 -In 11.63471 8.90254 11.63471 0.003858 0.004283 0.003858 -In 8.90254 11.63471 11.63471 0.004283 0.003858 0.003858 -In 11.68009 8.84298 5.89964 -0.006182 -0.001807 0.001091 -In 11.68009 5.89964 8.84298 -0.006182 0.001091 -0.001807 -In 8.84298 11.68009 5.89964 -0.001807 -0.006182 0.001091 -In 8.84298 5.89964 11.68009 -0.001807 0.001091 -0.006182 -In 5.89964 11.68009 8.84298 0.001091 -0.006182 -0.001807 -In 5.89964 8.84298 11.68009 0.001091 -0.001807 -0.006182 -In 8.77424 5.83159 5.83159 -0.002328 0.001162 0.001162 -In 5.83159 8.77424 5.83159 0.001162 -0.002328 0.001162 -In 5.83159 5.83159 8.77424 0.001162 0.001162 -0.002328 -In 2.91131 8.76766 8.76766 -0.005724 -0.000179 -0.000179 -In 8.76766 2.91131 8.76766 -0.000179 -0.005724 -0.000179 -In 8.76766 8.76766 2.91131 -0.000179 -0.000179 -0.005724 -In 2.92871 0.01676 0.01676 -0.000423 0.001496 0.001496 -In 0.01676 2.92871 0.01676 0.001496 -0.000423 0.001496 -In 0.01676 0.01676 2.92871 0.001496 0.001496 -0.000423 -In 2.92411 11.70167 5.86801 -0.000682 -0.003752 0.000951 -In 11.70167 2.92411 5.86801 -0.003752 -0.000682 0.000951 -In 2.92411 5.86801 11.70167 -0.000682 0.000951 -0.003752 -In 11.70167 5.86801 2.92411 -0.003752 0.000951 -0.000682 -In 5.86801 2.92411 11.70167 0.000951 -0.000682 -0.003752 -In 5.86801 11.70167 2.92411 0.000951 -0.003752 -0.000682 -In 2.91093 5.85393 5.85393 -0.004702 0.001564 0.001564 -In 5.85393 2.91093 5.85393 0.001564 -0.004702 0.001564 -In 5.85393 5.85393 2.91093 0.001564 0.001564 -0.004702 -In 2.91301 2.91301 8.77685 0.003221 0.003221 0.003915 -In 2.91301 8.77685 2.91301 0.003221 0.003915 0.003221 -In 8.77685 2.91301 2.91301 0.003915 0.003221 0.003221 -In 2.93111 2.93111 2.93111 -0.000802 -0.000802 -0.000802 -P 8.01898 8.01898 8.01898 0.00169 0.00169 0.00169 -P 10.06649 10.06649 10.06649 0.003519 0.003519 0.003519 -P 10.09852 7.39376 7.39376 -0.002999 0.001841 0.001841 -P 7.39376 10.09852 7.39376 0.001841 -0.002999 0.001841 -P 7.39376 7.39376 10.09852 0.001841 0.001841 -0.002999 -P 1.4498 10.27739 7.35803 -0.00525 0.001472 0.000385 -P 1.4498 7.35803 10.27739 -0.00525 0.000385 0.001472 -P 10.27739 1.4498 7.35803 0.001472 -0.00525 0.000385 -P 10.27739 7.35803 1.4498 0.001472 0.000385 -0.00525 -P 7.35803 1.4498 10.27739 0.000385 -0.00525 0.001472 -P 7.35803 10.27739 1.4498 0.000385 0.001472 -0.00525 -P 10.24257 10.24257 4.36871 -0.001967 -0.001967 -0.000382 -P 10.24257 4.36871 10.24257 -0.001967 -0.000382 -0.001967 -P 4.36871 10.24257 10.24257 -0.000382 -0.001967 -0.001967 -P 7.31151 7.31151 4.37914 0.001756 0.001756 -0.001137 -P 7.31151 4.37914 7.31151 0.001756 -0.001137 0.001756 -P 4.37914 7.31151 7.31151 -0.001137 0.001756 0.001756 -P 1.45697 1.45697 10.24975 0.003722 0.003722 0.00146 -P 1.45697 10.24975 1.45697 0.003722 0.00146 0.003722 -P 10.24975 1.45697 1.45697 0.00146 0.003722 0.003722 -P 1.42661 7.33377 4.42386 -0.002928 0.002593 -0.000123 -P 1.42661 4.42386 7.33377 -0.002928 -0.000123 0.002593 -P 7.33377 1.42661 4.42386 0.002593 -0.002928 -0.000123 -P 4.42386 1.42661 7.33377 -0.000123 -0.002928 0.002593 -P 7.33377 4.42386 1.42661 0.002593 -0.000123 -0.002928 -P 4.42386 7.33377 1.42661 -0.000123 0.002593 -0.002928 -P 10.25017 4.37668 4.37668 -0.002611 -0.000342 -0.000342 -P 4.37668 10.25017 4.37668 -0.000342 -0.002611 -0.000342 -P 4.37668 4.37668 10.25017 -0.000342 -0.000342 -0.002611 -P 1.47367 1.47367 4.40825 0.001222 0.001222 0.000765 -P 1.47367 4.40825 1.47367 0.001222 0.000765 0.001222 -P 4.40825 1.47367 1.47367 0.000765 0.001222 0.001222 -P 4.39389 4.39389 4.39389 -0.000769 -0.000769 -0.000769 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06652044 stress="-14.02019 2.49356 2.49356 2.49356 -14.02019 2.49356 2.49356 2.49356 -14.02019" pbc="T T T" -In 11.63557 11.63557 8.90258 0.000589 0.000589 0.006998 -In 11.63557 8.90258 11.63557 0.000589 0.006998 0.000589 -In 8.90258 11.63557 11.63557 0.006998 0.000589 0.000589 -In 11.67923 8.84273 5.89973 -0.003311 -0.000867 -0.00196 -In 11.67923 5.89973 8.84273 -0.003311 -0.00196 -0.000867 -In 8.84273 11.67923 5.89973 -0.000867 -0.003311 -0.00196 -In 8.84273 5.89973 11.67923 -0.000867 -0.00196 -0.003311 -In 5.89973 11.67923 8.84273 -0.00196 -0.003311 -0.000867 -In 5.89973 8.84273 11.67923 -0.00196 -0.000867 -0.003311 -In 8.77363 5.83179 5.83179 -0.000866 -3.0e-5 -3.0e-5 -In 5.83179 8.77363 5.83179 -3.0e-5 -0.000866 -3.0e-5 -In 5.83179 5.83179 8.77363 -3.0e-5 -3.0e-5 -0.000866 -In 2.91111 8.76758 8.76758 -0.01036 -7.0e-6 -7.0e-6 -In 8.76758 2.91111 8.76758 -7.0e-6 -0.01036 -7.0e-6 -In 8.76758 8.76758 2.91111 -7.0e-6 -7.0e-6 -0.01036 -In 2.92949 0.01741 0.01741 -0.005327 -0.002918 -0.002918 -In 0.01741 2.92949 0.01741 -0.002918 -0.005327 -0.002918 -In 0.01741 0.01741 2.92949 -0.002918 -0.002918 -0.005327 -In 2.92389 11.70161 5.86796 0.000542 -0.007023 0.001916 -In 11.70161 2.92389 5.86796 -0.007023 0.000542 0.001916 -In 2.92389 5.86796 11.70161 0.000542 0.001916 -0.007023 -In 11.70161 5.86796 2.92389 -0.007023 0.001916 0.000542 -In 5.86796 2.92389 11.70161 0.001916 0.000542 -0.007023 -In 5.86796 11.70161 2.92389 0.001916 -0.007023 0.000542 -In 2.91095 5.85406 5.85406 -0.00834 -9.6e-5 -9.6e-5 -In 5.85406 2.91095 5.85406 -9.6e-5 -0.00834 -9.6e-5 -In 5.85406 5.85406 2.91095 -9.6e-5 -9.6e-5 -0.00834 -In 2.91294 2.91294 8.77696 0.005301 0.005301 0.005787 -In 2.91294 8.77696 2.91294 0.005301 0.005787 0.005301 -In 8.77696 2.91294 2.91294 0.005787 0.005301 0.005301 -In 2.93137 2.93137 2.93137 -0.004987 -0.004987 -0.004987 -P 8.01954 8.01954 8.01954 -0.001796 -0.001796 -0.001796 -P 10.06751 10.06751 10.06751 0.003706 0.003706 0.003706 -P 10.09801 7.39369 7.39369 -7.0e-6 0.00199 0.00199 -P 7.39369 10.09801 7.39369 0.00199 -7.0e-6 0.00199 -P 7.39369 7.39369 10.09801 0.00199 0.00199 -7.0e-6 -P 1.44928 10.27714 7.3579 -0.003058 0.002217 -0.000844 -P 1.44928 7.3579 10.27714 -0.003058 -0.000844 0.002217 -P 10.27714 1.44928 7.3579 0.002217 -0.003058 -0.000844 -P 10.27714 7.3579 1.44928 0.002217 -0.000844 -0.003058 -P 7.3579 1.44928 10.27714 -0.000844 -0.003058 0.002217 -P 7.3579 10.27714 1.44928 -0.000844 0.002217 -0.003058 -P 10.24233 10.24233 4.3679 9.0e-5 9.0e-5 0.004547 -P 10.24233 4.3679 10.24233 9.0e-5 0.004547 9.0e-5 -P 4.3679 10.24233 10.24233 0.004547 9.0e-5 9.0e-5 -P 7.31174 7.31174 4.37892 -0.000697 -0.000697 -0.000119 -P 7.31174 4.37892 7.31174 -0.000697 -0.000119 -0.000697 -P 4.37892 7.31174 7.31174 -0.000119 -0.000697 -0.000697 -P 1.45741 1.45741 10.25037 0.003589 0.003589 0.002022 -P 1.45741 10.25037 1.45741 0.003589 0.002022 0.003589 -P 10.25037 1.45741 1.45741 0.002022 0.003589 0.003589 -P 1.42642 7.33397 4.42337 -0.002681 0.00114 0.004864 -P 1.42642 4.42337 7.33397 -0.002681 0.004864 0.00114 -P 7.33397 1.42642 4.42337 0.00114 -0.002681 0.004864 -P 4.42337 1.42642 7.33397 0.004864 -0.002681 0.00114 -P 7.33397 4.42337 1.42642 0.00114 0.004864 -0.002681 -P 4.42337 7.33397 1.42642 0.004864 0.00114 -0.002681 -P 10.24988 4.37709 4.37709 -0.001108 -0.002398 -0.002398 -P 4.37709 10.24988 4.37709 -0.002398 -0.001108 -0.002398 -P 4.37709 4.37709 10.24988 -0.002398 -0.002398 -0.001108 -P 1.47367 1.47367 4.40839 0.005034 0.005034 0.001844 -P 1.47367 4.40839 1.47367 0.005034 0.001844 0.005034 -P 4.40839 1.47367 1.47367 0.001844 0.005034 0.005034 -P 4.3935 4.3935 4.3935 0.005242 0.005242 0.005242 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.0666919 stress="-14.00333 2.46678 2.46678 2.46678 -14.00333 2.46678 2.46678 2.46678 -14.00333" pbc="T T T" -In 11.6365 11.6365 8.90339 0.000937 0.000937 0.004885 -In 11.6365 8.90339 11.6365 0.000937 0.004885 0.000937 -In 8.90339 11.6365 11.6365 0.004885 0.000937 0.000937 -In 11.67801 8.84239 5.89959 0.001456 0.000851 -0.00103 -In 11.67801 5.89959 8.84239 0.001456 -0.00103 0.000851 -In 8.84239 11.67801 5.89959 0.000851 0.001456 -0.00103 -In 8.84239 5.89959 11.67801 0.000851 -0.00103 0.001456 -In 5.89959 11.67801 8.84239 -0.00103 0.001456 0.000851 -In 5.89959 8.84239 11.67801 -0.00103 0.000851 0.001456 -In 8.77294 5.83199 5.83199 0.000707 -0.001166 -0.001166 -In 5.83199 8.77294 5.83199 -0.001166 0.000707 -0.001166 -In 5.83199 5.83199 8.77294 -0.001166 -0.001166 0.000707 -In 2.90976 8.76751 8.76751 -0.006 -0.000257 -0.000257 -In 8.76751 2.90976 8.76751 -0.000257 -0.006 -0.000257 -In 8.76751 8.76751 2.90976 -0.000257 -0.000257 -0.006 -In 2.92969 0.01774 0.01774 0.000566 -0.002143 -0.002143 -In 0.01774 2.92969 0.01774 -0.002143 0.000566 -0.002143 -In 0.01774 0.01774 2.92969 -0.002143 -0.002143 0.000566 -In 2.92373 11.70079 5.86812 0.001465 -0.00227 0.001799 -In 11.70079 2.92373 5.86812 -0.00227 0.001465 0.001799 -In 2.92373 5.86812 11.70079 0.001465 0.001799 -0.00227 -In 11.70079 5.86812 2.92373 -0.00227 0.001799 0.001465 -In 5.86812 2.92373 11.70079 0.001799 0.001465 -0.00227 -In 5.86812 11.70079 2.92373 0.001799 -0.00227 0.001465 -In 2.91006 5.85417 5.85417 -0.003309 -0.001498 -0.001498 -In 5.85417 2.91006 5.85417 -0.001498 -0.003309 -0.001498 -In 5.85417 5.85417 2.91006 -0.001498 -0.001498 -0.003309 -In 2.91346 2.91346 8.7777 0.002784 0.002784 -0.002102 -In 2.91346 8.7777 2.91346 0.002784 -0.002102 0.002784 -In 8.7777 2.91346 2.91346 -0.002102 0.002784 0.002784 -In 2.93108 2.93108 2.93108 0.001045 0.001045 0.001045 -P 8.0199 8.0199 8.0199 -0.004854 -0.004854 -0.004854 -P 10.06894 10.06894 10.06894 0.000923 0.000923 0.000923 -P 10.09751 7.39384 7.39384 0.002019 0.000728 0.000728 -P 7.39384 10.09751 7.39384 0.000728 0.002019 0.000728 -P 7.39384 7.39384 10.09751 0.000728 0.000728 0.002019 -P 1.44841 10.27713 7.35768 -0.003776 0.001091 -0.000322 -P 1.44841 7.35768 10.27713 -0.003776 -0.000322 0.001091 -P 10.27713 1.44841 7.35768 0.001091 -0.003776 -0.000322 -P 10.27713 7.35768 1.44841 0.001091 -0.000322 -0.003776 -P 7.35768 1.44841 10.27713 -0.000322 -0.003776 0.001091 -P 7.35768 10.27713 1.44841 -0.000322 0.001091 -0.003776 -P 10.2421 10.2421 4.36759 2.0e-6 2.0e-6 -0.000432 -P 10.2421 4.36759 10.2421 2.0e-6 -0.000432 2.0e-6 -P 4.36759 10.2421 10.2421 -0.000432 2.0e-6 2.0e-6 -P 7.31188 7.31188 4.3787 -0.001041 -0.001041 -0.004081 -P 7.31188 4.3787 7.31188 -0.001041 -0.004081 -0.001041 -P 4.3787 7.31188 7.31188 -0.004081 -0.001041 -0.001041 -P 1.45825 1.45825 10.2512 0.001457 0.001457 -0.00117 -P 1.45825 10.2512 1.45825 0.001457 -0.00117 0.001457 -P 10.2512 1.45825 1.45825 -0.00117 0.001457 0.001457 -P 1.42594 7.33429 4.42342 -0.002627 0.000905 0.002156 -P 1.42594 4.42342 7.33429 -0.002627 0.002156 0.000905 -P 7.33429 1.42594 4.42342 0.000905 -0.002627 0.002156 -P 4.42342 1.42594 7.33429 0.002156 -0.002627 0.000905 -P 7.33429 4.42342 1.42594 0.000905 0.002156 -0.002627 -P 4.42342 7.33429 1.42594 0.002156 0.000905 -0.002627 -P 10.24946 4.37723 4.37723 0.001764 0.001642 0.001642 -P 4.37723 10.24946 4.37723 0.001642 0.001764 0.001642 -P 4.37723 4.37723 10.24946 0.001642 0.001642 0.001764 -P 1.47423 1.47423 4.40873 0.000178 0.000178 0.003769 -P 1.47423 4.40873 1.47423 0.000178 0.003769 0.000178 -P 4.40873 1.47423 1.47423 0.003769 0.000178 0.000178 -P 4.39369 4.39369 4.39369 0.003626 0.003626 0.003626 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066714 stress="-13.9942 2.45463 2.45463 2.45463 -13.9942 2.45463 2.45463 2.45463 -13.9942" pbc="T T T" -In 11.63694 11.63694 8.90378 0.001289 0.001289 0.003949 -In 11.63694 8.90378 11.63694 0.001289 0.003949 0.001289 -In 8.90378 11.63694 11.63694 0.003949 0.001289 0.001289 -In 11.67741 8.84222 5.89953 0.003487 0.001614 -0.000599 -In 11.67741 5.89953 8.84222 0.003487 -0.000599 0.001614 -In 8.84222 11.67741 5.89953 0.001614 0.003487 -0.000599 -In 8.84222 5.89953 11.67741 0.001614 -0.000599 0.003487 -In 5.89953 11.67741 8.84222 -0.000599 0.003487 0.001614 -In 5.89953 8.84222 11.67741 -0.000599 0.001614 0.003487 -In 8.7726 5.83208 5.83208 0.00122 -0.00161 -0.00161 -In 5.83208 8.7726 5.83208 -0.00161 0.00122 -0.00161 -In 5.83208 5.83208 8.7726 -0.00161 -0.00161 0.00122 -In 2.90911 8.76747 8.76747 -0.004134 -0.000414 -0.000414 -In 8.76747 2.90911 8.76747 -0.000414 -0.004134 -0.000414 -In 8.76747 8.76747 2.90911 -0.000414 -0.000414 -0.004134 -In 2.92978 0.01789 0.01789 0.003571 -0.001601 -0.001601 -In 0.01789 2.92978 0.01789 -0.001601 0.003571 -0.001601 -In 0.01789 0.01789 2.92978 -0.001601 -0.001601 0.003571 -In 2.92365 11.70039 5.8682 0.001841 -0.000297 0.001801 -In 11.70039 2.92365 5.8682 -0.000297 0.001841 0.001801 -In 2.92365 5.8682 11.70039 0.001841 0.001801 -0.000297 -In 11.70039 5.8682 2.92365 -0.000297 0.001801 0.001841 -In 5.8682 2.92365 11.70039 0.001801 0.001841 -0.000297 -In 5.8682 11.70039 2.92365 0.001801 -0.000297 0.001841 -In 2.90963 5.85423 5.85423 -0.001323 -0.002053 -0.002053 -In 5.85423 2.90963 5.85423 -0.002053 -0.001323 -0.002053 -In 5.85423 5.85423 2.90963 -0.002053 -0.002053 -0.001323 -In 2.91371 2.91371 8.77806 0.001791 0.001791 -0.005585 -In 2.91371 8.77806 2.91371 0.001791 -0.005585 0.001791 -In 8.77806 2.91371 2.91371 -0.005585 0.001791 0.001791 -In 2.93094 2.93094 2.93094 0.003861 0.003861 0.003861 -P 8.02008 8.02008 8.02008 -0.006326 -0.006326 -0.006326 -P 10.06962 10.06962 10.06962 -0.000402 -0.000402 -0.000402 -P 10.09727 7.39391 7.39391 0.003012 0.00012 0.00012 -P 7.39391 10.09727 7.39391 0.00012 0.003012 0.00012 -P 7.39391 7.39391 10.09727 0.00012 0.00012 0.003012 -P 1.448 10.27713 7.35757 -0.004106 0.000548 -6.2e-5 -P 1.448 7.35757 10.27713 -0.004106 -6.2e-5 0.000548 -P 10.27713 1.448 7.35757 0.000548 -0.004106 -6.2e-5 -P 10.27713 7.35757 1.448 0.000548 -6.2e-5 -0.004106 -P 7.35757 1.448 10.27713 -6.2e-5 -0.004106 0.000548 -P 7.35757 10.27713 1.448 -6.2e-5 0.000548 -0.004106 -P 10.24198 10.24198 4.36744 -1.9e-5 -1.9e-5 -0.002841 -P 10.24198 4.36744 10.24198 -1.9e-5 -0.002841 -1.9e-5 -P 4.36744 10.24198 10.24198 -0.002841 -1.9e-5 -1.9e-5 -P 7.31196 7.31196 4.37859 -0.001207 -0.001207 -0.006 -P 7.31196 4.37859 7.31196 -0.001207 -0.006 -0.001207 -P 4.37859 7.31196 7.31196 -0.006 -0.001207 -0.001207 -P 1.45866 1.45866 10.25161 0.000421 0.000421 -0.002687 -P 1.45866 10.25161 1.45866 0.000421 -0.002687 0.000421 -P 10.25161 1.45866 1.45866 -0.002687 0.000421 0.000421 -P 1.42571 7.33444 4.42344 -0.002606 0.000796 0.000892 -P 1.42571 4.42344 7.33444 -0.002606 0.000892 0.000796 -P 7.33444 1.42571 4.42344 0.000796 -0.002606 0.000892 -P 4.42344 1.42571 7.33444 0.000892 -0.002606 0.000796 -P 7.33444 4.42344 1.42571 0.000796 0.000892 -0.002606 -P 4.42344 7.33444 1.42571 0.000892 0.000796 -0.002606 -P 10.24926 4.3773 4.3773 0.003141 0.003598 0.003598 -P 4.3773 10.24926 4.3773 0.003598 0.003141 0.003598 -P 4.3773 4.3773 10.24926 0.003598 0.003598 0.003141 -P 1.4745 1.4745 4.40889 -0.002135 -0.002135 0.004707 -P 1.4745 4.40889 1.4745 -0.002135 0.004707 -0.002135 -P 4.40889 1.4745 1.4745 0.004707 -0.002135 -0.002135 -P 4.39378 4.39378 4.39378 0.002858 0.002858 0.002858 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06680798 stress="-13.99561 2.46096 2.46096 2.46096 -13.99561 2.46096 2.46096 2.46096 -13.99561" pbc="T T T" -In 11.63753 11.63753 8.90463 -0.000543 -0.000543 0.001241 -In 11.63753 8.90463 11.63753 -0.000543 0.001241 -0.000543 -In 8.90463 11.63753 11.63753 0.001241 -0.000543 -0.000543 -In 11.67726 8.84226 5.8994 -1.3e-5 0.00257 -0.000828 -In 11.67726 5.8994 8.84226 -1.3e-5 -0.000828 0.00257 -In 8.84226 11.67726 5.8994 0.00257 -1.3e-5 -0.000828 -In 8.84226 5.8994 11.67726 0.00257 -0.000828 -1.3e-5 -In 5.8994 11.67726 8.84226 -0.000828 -1.3e-5 0.00257 -In 5.8994 8.84226 11.67726 -0.000828 0.00257 -1.3e-5 -In 8.77242 5.83198 5.83198 -0.001222 0.000859 0.000859 -In 5.83198 8.77242 5.83198 0.000859 -0.001222 0.000859 -In 5.83198 5.83198 8.77242 0.000859 0.000859 -0.001222 -In 2.90799 8.76739 8.76739 -0.001893 -0.000191 -0.000191 -In 8.76739 2.90799 8.76739 -0.000191 -0.001893 -0.000191 -In 8.76739 8.76739 2.90799 -0.000191 -0.000191 -0.001893 -In 2.93031 0.01785 0.01785 0.001212 0.000592 0.000592 -In 0.01785 2.93031 0.01785 0.000592 0.001212 0.000592 -In 0.01785 0.01785 2.93031 0.000592 0.000592 0.001212 -In 2.9238 11.69997 5.8685 -0.000753 0.000807 0.002612 -In 11.69997 2.9238 5.8685 0.000807 -0.000753 0.002612 -In 2.9238 5.8685 11.69997 -0.000753 0.002612 0.000807 -In 11.69997 5.8685 2.9238 0.000807 0.002612 -0.000753 -In 5.8685 2.9238 11.69997 0.002612 -0.000753 0.000807 -In 5.8685 11.69997 2.9238 0.002612 0.000807 -0.000753 -In 2.90905 5.85404 5.85404 -0.001473 -0.000899 -0.000899 -In 5.85404 2.90905 5.85404 -0.000899 -0.001473 -0.000899 -In 5.85404 5.85404 2.90905 -0.000899 -0.000899 -0.001473 -In 2.91417 2.91417 8.77773 0.001305 0.001305 -0.003493 -In 2.91417 8.77773 2.91417 0.001305 -0.003493 0.001305 -In 8.77773 2.91417 2.91417 -0.003493 0.001305 0.001305 -In 2.93127 2.93127 2.93127 0.002186 0.002186 0.002186 -P 8.01948 8.01948 8.01948 -0.003304 -0.003304 -0.003304 -P 10.07024 10.07024 10.07024 -0.001244 -0.001244 -0.001244 -P 10.0974 7.394 7.394 -0.000845 -0.001183 -0.001183 -P 7.394 10.0974 7.394 -0.001183 -0.000845 -0.001183 -P 7.394 7.394 10.0974 -0.001183 -0.001183 -0.000845 -P 1.4471 10.27719 7.35746 -1.4e-5 0.001725 0.001164 -P 1.4471 7.35746 10.27719 -1.4e-5 0.001164 0.001725 -P 10.27719 1.4471 7.35746 0.001725 -1.4e-5 0.001164 -P 10.27719 7.35746 1.4471 0.001725 0.001164 -1.4e-5 -P 7.35746 1.4471 10.27719 0.001164 -1.4e-5 0.001725 -P 7.35746 10.27719 1.4471 0.001164 0.001725 -1.4e-5 -P 10.24187 10.24187 4.36696 -0.00265 -0.00265 -0.001332 -P 10.24187 4.36696 10.24187 -0.00265 -0.001332 -0.00265 -P 4.36696 10.24187 10.24187 -0.001332 -0.00265 -0.00265 -P 7.31188 7.31188 4.37776 -0.000617 -0.000617 -0.002569 -P 7.31188 4.37776 7.31188 -0.000617 -0.002569 -0.000617 -P 4.37776 7.31188 7.31188 -0.002569 -0.000617 -0.000617 -P 1.4591 1.4591 10.25167 0.002411 0.002411 -0.00013 -P 1.4591 10.25167 1.4591 0.002411 -0.00013 0.002411 -P 10.25167 1.4591 1.4591 -0.00013 0.002411 0.002411 -P 1.42517 7.33469 4.42357 0.000909 -0.000869 -0.000552 -P 1.42517 4.42357 7.33469 0.000909 -0.000552 -0.000869 -P 7.33469 1.42517 4.42357 -0.000869 0.000909 -0.000552 -P 4.42357 1.42517 7.33469 -0.000552 0.000909 -0.000869 -P 7.33469 4.42357 1.42517 -0.000869 -0.000552 0.000909 -P 4.42357 7.33469 1.42517 -0.000552 -0.000869 0.000909 -P 10.24945 4.3778 4.3778 0.000912 -0.000222 -0.000222 -P 4.3778 10.24945 4.3778 -0.000222 0.000912 -0.000222 -P 4.3778 4.3778 10.24945 -0.000222 -0.000222 0.000912 -P 1.4745 1.4745 4.40962 -0.000289 -0.000289 0.001134 -P 1.4745 4.40962 1.4745 -0.000289 0.001134 -0.000289 -P 4.40962 1.4745 1.4745 0.001134 -0.000289 -0.000289 -P 4.39421 4.39421 4.39421 0.000159 0.000159 0.000159 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06681625 stress="-13.99295 2.46315 2.46315 2.46315 -13.99295 2.46315 2.46315 2.46315 -13.99295" pbc="T T T" -In 11.63777 11.63777 8.90498 -0.00093 -0.00093 0.000669 -In 11.63777 8.90498 11.63777 -0.00093 0.000669 -0.00093 -In 8.90498 11.63777 11.63777 0.000669 -0.00093 -0.00093 -In 11.6772 8.84227 5.89934 -0.001634 0.002988 -0.001035 -In 11.6772 5.89934 8.84227 -0.001634 -0.001035 0.002988 -In 8.84227 11.6772 5.89934 0.002988 -0.001634 -0.001035 -In 8.84227 5.89934 11.6772 0.002988 -0.001035 -0.001634 -In 5.89934 11.6772 8.84227 -0.001035 -0.001634 0.002988 -In 5.89934 8.84227 11.6772 -0.001035 0.002988 -0.001634 -In 8.77234 5.83194 5.83194 -0.002412 0.00178 0.00178 -In 5.83194 8.77234 5.83194 0.00178 -0.002412 0.00178 -In 5.83194 5.83194 8.77234 0.00178 0.00178 -0.002412 -In 2.90754 8.76736 8.76736 -0.001666 -0.00017 -0.00017 -In 8.76736 2.90754 8.76736 -0.00017 -0.001666 -0.00017 -In 8.76736 8.76736 2.90754 -0.00017 -0.00017 -0.001666 -In 2.93052 0.01784 0.01784 0.000699 0.00147 0.00147 -In 0.01784 2.93052 0.01784 0.00147 0.000699 0.00147 -In 0.01784 0.01784 2.93052 0.00147 0.00147 0.000699 -In 2.92386 11.6998 5.86861 -0.001731 0.000932 0.003147 -In 11.6998 2.92386 5.86861 0.000932 -0.001731 0.003147 -In 2.92386 5.86861 11.6998 -0.001731 0.003147 0.000932 -In 11.6998 5.86861 2.92386 0.000932 0.003147 -0.001731 -In 5.86861 2.92386 11.6998 0.003147 -0.001731 0.000932 -In 5.86861 11.6998 2.92386 0.003147 0.000932 -0.001731 -In 2.90882 5.85396 5.85396 -0.001931 -0.000531 -0.000531 -In 5.85396 2.90882 5.85396 -0.000531 -0.001931 -0.000531 -In 5.85396 5.85396 2.90882 -0.000531 -0.000531 -0.001931 -In 2.91435 2.91435 8.7776 0.001388 0.001388 -0.00277 -In 2.91435 8.7776 2.91435 0.001388 -0.00277 0.001388 -In 8.7776 2.91435 2.91435 -0.00277 0.001388 0.001388 -In 2.9314 2.9314 2.9314 0.001722 0.001722 0.001722 -P 8.01924 8.01924 8.01924 -0.002069 -0.002069 -0.002069 -P 10.07049 10.07049 10.07049 -0.001525 -0.001525 -0.001525 -P 10.09745 7.39403 7.39403 -0.002385 -0.0017 -0.0017 -P 7.39403 10.09745 7.39403 -0.0017 -0.002385 -0.0017 -P 7.39403 7.39403 10.09745 -0.0017 -0.0017 -0.002385 -P 1.44674 10.27722 7.35742 0.001684 0.002165 0.00168 -P 1.44674 7.35742 10.27722 0.001684 0.00168 0.002165 -P 10.27722 1.44674 7.35742 0.002165 0.001684 0.00168 -P 10.27722 7.35742 1.44674 0.002165 0.00168 0.001684 -P 7.35742 1.44674 10.27722 0.00168 0.001684 0.002165 -P 7.35742 10.27722 1.44674 0.00168 0.002165 0.001684 -P 10.24183 10.24183 4.36676 -0.003643 -0.003643 -0.000731 -P 10.24183 4.36676 10.24183 -0.003643 -0.000731 -0.003643 -P 4.36676 10.24183 10.24183 -0.000731 -0.003643 -0.003643 -P 7.31185 7.31185 4.37743 -0.000391 -0.000391 -0.001196 -P 7.31185 4.37743 7.31185 -0.000391 -0.001196 -0.000391 -P 4.37743 7.31185 7.31185 -0.001196 -0.000391 -0.000391 -P 1.45928 1.45928 10.2517 0.003176 0.003176 0.000843 -P 1.45928 10.2517 1.45928 0.003176 0.000843 0.003176 -P 10.2517 1.45928 1.45928 0.000843 0.003176 0.003176 -P 1.42495 7.33479 4.42362 0.002327 -0.001549 -0.00112 -P 1.42495 4.42362 7.33479 0.002327 -0.00112 -0.001549 -P 7.33479 1.42495 4.42362 -0.001549 0.002327 -0.00112 -P 4.42362 1.42495 7.33479 -0.00112 0.002327 -0.001549 -P 7.33479 4.42362 1.42495 -0.001549 -0.00112 0.002327 -P 4.42362 7.33479 1.42495 -0.00112 -0.001549 0.002327 -P 10.24952 4.378 4.378 -1.0e-5 -0.001725 -0.001725 -P 4.378 10.24952 4.378 -0.001725 -1.0e-5 -0.001725 -P 4.378 4.378 10.24952 -0.001725 -0.001725 -1.0e-5 -P 1.4745 1.4745 4.40991 0.000428 0.000428 -0.000283 -P 1.4745 4.40991 1.4745 0.000428 -0.000283 0.000428 -P 4.40991 1.4745 1.4745 -0.000283 0.000428 0.000428 -P 4.39439 4.39439 4.39439 -0.000974 -0.000974 -0.000974 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06684604 stress="-13.98884 2.47154 2.47154 2.47154 -13.98884 2.47154 2.47154 2.47154 -13.98884" pbc="T T T" -In 11.63797 11.63797 8.90554 0.000681 0.000681 0.001648 -In 11.63797 8.90554 11.63797 0.000681 0.001648 0.000681 -In 8.90554 11.63797 11.63797 0.001648 0.000681 0.000681 -In 11.6769 8.84268 5.89913 -0.000266 0.000207 0.00033 -In 11.6769 5.89913 8.84268 -0.000266 0.00033 0.000207 -In 8.84268 11.6769 5.89913 0.000207 -0.000266 0.00033 -In 8.84268 5.89913 11.6769 0.000207 0.00033 -0.000266 -In 5.89913 11.6769 8.84268 0.00033 -0.000266 0.000207 -In 5.89913 8.84268 11.6769 0.00033 0.000207 -0.000266 -In 8.77193 5.83211 5.83211 -0.001372 -0.001702 -0.001702 -In 5.83211 8.77193 5.83211 -0.001702 -0.001372 -0.001702 -In 5.83211 5.83211 8.77193 -0.001702 -0.001702 -0.001372 -In 2.90669 8.76729 8.76729 0.000561 -0.00217 -0.00217 -In 8.76729 2.90669 8.76729 -0.00217 0.000561 -0.00217 -In 8.76729 8.76729 2.90669 -0.00217 -0.00217 0.000561 -In 2.9309 0.01801 0.01801 4.3e-5 0.000654 0.000654 -In 0.01801 2.9309 0.01801 0.000654 4.3e-5 0.000654 -In 0.01801 0.01801 2.9309 0.000654 0.000654 4.3e-5 -In 2.92372 11.69969 5.86919 -0.000501 0.001322 -0.001489 -In 11.69969 2.92372 5.86919 0.001322 -0.000501 -0.001489 -In 2.92372 5.86919 11.69969 -0.000501 -0.001489 0.001322 -In 11.69969 5.86919 2.92372 0.001322 -0.001489 -0.000501 -In 5.86919 2.92372 11.69969 -0.001489 -0.000501 0.001322 -In 5.86919 11.69969 2.92372 -0.001489 0.001322 -0.000501 -In 2.90825 5.85379 5.85379 0.001222 -0.000175 -0.000175 -In 5.85379 2.90825 5.85379 -0.000175 0.001222 -0.000175 -In 5.85379 5.85379 2.90825 -0.000175 -0.000175 0.001222 -In 2.91479 2.91479 8.77706 0.000786 0.000786 0.000394 -In 2.91479 8.77706 2.91479 0.000786 0.000394 0.000786 -In 8.77706 2.91479 2.91479 0.000394 0.000786 0.000786 -In 2.93181 2.93181 2.93181 -0.001366 -0.001366 -0.001366 -P 8.01864 8.01864 8.01864 0.000754 0.000754 0.000754 -P 10.07064 10.07064 10.07064 -0.001875 -0.001875 -0.001875 -P 10.09722 7.39386 7.39386 -0.000973 -0.000373 -0.000373 -P 7.39386 10.09722 7.39386 -0.000373 -0.000973 -0.000373 -P 7.39386 7.39386 10.09722 -0.000373 -0.000373 -0.000973 -P 1.44646 10.27753 7.35757 -0.000353 -0.000119 0.001251 -P 1.44646 7.35757 10.27753 -0.000353 0.001251 -0.000119 -P 10.27753 1.44646 7.35757 -0.000119 -0.000353 0.001251 -P 10.27753 7.35757 1.44646 -0.000119 0.001251 -0.000353 -P 7.35757 1.44646 10.27753 0.001251 -0.000353 -0.000119 -P 7.35757 10.27753 1.44646 0.001251 -0.000119 -0.000353 -P 10.24129 10.24129 4.3664 -4.8e-5 -4.8e-5 -0.002429 -P 10.24129 4.3664 10.24129 -4.8e-5 -0.002429 -4.8e-5 -P 4.3664 10.24129 10.24129 -0.002429 -4.8e-5 -4.8e-5 -P 7.31176 7.31176 4.37681 -0.000367 -0.000367 -0.000251 -P 7.31176 4.37681 7.31176 -0.000367 -0.000251 -0.000367 -P 4.37681 7.31176 7.31176 -0.000251 -0.000367 -0.000367 -P 1.45994 1.45994 10.25185 0.000739 0.000739 0.000166 -P 1.45994 10.25185 1.45994 0.000739 0.000166 0.000739 -P 10.25185 1.45994 1.45994 0.000166 0.000739 0.000739 -P 1.42495 7.33473 4.42355 0.00015 0.000901 0.000785 -P 1.42495 4.42355 7.33473 0.00015 0.000785 0.000901 -P 7.33473 1.42495 4.42355 0.000901 0.00015 0.000785 -P 4.42355 1.42495 7.33473 0.000785 0.00015 0.000901 -P 7.33473 4.42355 1.42495 0.000901 0.000785 0.00015 -P 4.42355 7.33473 1.42495 0.000785 0.000901 0.00015 -P 10.24962 4.37806 4.37806 -0.000369 0.000137 0.000137 -P 4.37806 10.24962 4.37806 0.000137 -0.000369 0.000137 -P 4.37806 4.37806 10.24962 0.000137 0.000137 -0.000369 -P 1.47456 1.47456 4.41028 0.001655 0.001655 -0.000261 -P 1.47456 4.41028 1.47456 0.001655 -0.000261 0.001655 -P 4.41028 1.47456 1.47456 -0.000261 0.001655 0.001655 -P 4.3945 4.3945 4.3945 4.2e-5 4.2e-5 4.2e-5 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06684581 stress="-13.98789 2.47142 2.47142 2.47142 -13.98789 2.47142 2.47142 2.47142 -13.98789" pbc="T T T" -In 11.63798 11.63798 8.90556 0.000671 0.000671 0.001487 -In 11.63798 8.90556 11.63798 0.000671 0.001487 0.000671 -In 8.90556 11.63798 11.63798 0.001487 0.000671 0.000671 -In 11.67689 8.84269 5.89913 -6.0e-5 -8.4e-5 0.000484 -In 11.67689 5.89913 8.84269 -6.0e-5 0.000484 -8.4e-5 -In 8.84269 11.67689 5.89913 -8.4e-5 -6.0e-5 0.000484 -In 8.84269 5.89913 11.67689 -8.4e-5 0.000484 -6.0e-5 -In 5.89913 11.67689 8.84269 0.000484 -6.0e-5 -8.4e-5 -In 5.89913 8.84269 11.67689 0.000484 -8.4e-5 -6.0e-5 -In 8.77192 5.83212 5.83212 -0.001126 -0.001922 -0.001922 -In 5.83212 8.77192 5.83212 -0.001922 -0.001126 -0.001922 -In 5.83212 5.83212 8.77192 -0.001922 -0.001922 -0.001126 -In 2.90666 8.76728 8.76728 0.000986 -0.002205 -0.002205 -In 8.76728 2.90666 8.76728 -0.002205 0.000986 -0.002205 -In 8.76728 8.76728 2.90666 -0.002205 -0.002205 0.000986 -In 2.93091 0.01801 0.01801 -0.000144 0.000539 0.000539 -In 0.01801 2.93091 0.01801 0.000539 -0.000144 0.000539 -In 0.01801 0.01801 2.93091 0.000539 0.000539 -0.000144 -In 2.92371 11.69969 5.86921 -0.000378 0.001381 -0.001902 -In 11.69969 2.92371 5.86921 0.001381 -0.000378 -0.001902 -In 2.92371 5.86921 11.69969 -0.000378 -0.001902 0.001381 -In 11.69969 5.86921 2.92371 0.001381 -0.001902 -0.000378 -In 5.86921 2.92371 11.69969 -0.001902 -0.000378 0.001381 -In 5.86921 11.69969 2.92371 -0.001902 0.001381 -0.000378 -In 2.90823 5.85378 5.85378 0.001584 -8.4e-5 -8.4e-5 -In 5.85378 2.90823 5.85378 -8.4e-5 0.001584 -8.4e-5 -In 5.85378 5.85378 2.90823 -8.4e-5 -8.4e-5 0.001584 -In 2.9148 2.9148 8.77704 0.000618 0.000618 0.000706 -In 2.9148 8.77704 2.9148 0.000618 0.000706 0.000618 -In 8.77704 2.9148 2.9148 0.000706 0.000618 0.000618 -In 2.93183 2.93183 2.93183 -0.00162 -0.00162 -0.00162 -P 8.01862 8.01862 8.01862 0.000863 0.000863 0.000863 -P 10.07064 10.07064 10.07064 -0.001867 -0.001867 -0.001867 -P 10.09721 7.39385 7.39385 -0.000935 -0.000321 -0.000321 -P 7.39385 10.09721 7.39385 -0.000321 -0.000935 -0.000321 -P 7.39385 7.39385 10.09721 -0.000321 -0.000321 -0.000935 -P 1.44645 10.27754 7.35758 -0.000392 -0.000189 0.001251 -P 1.44645 7.35758 10.27754 -0.000392 0.001251 -0.000189 -P 10.27754 1.44645 7.35758 -0.000189 -0.000392 0.001251 -P 10.27754 7.35758 1.44645 -0.000189 0.001251 -0.000392 -P 7.35758 1.44645 10.27754 0.001251 -0.000392 -0.000189 -P 7.35758 10.27754 1.44645 0.001251 -0.000189 -0.000392 -P 10.24127 10.24127 4.36638 0.000117 0.000117 -0.002442 -P 10.24127 4.36638 10.24127 0.000117 -0.002442 0.000117 -P 4.36638 10.24127 10.24127 -0.002442 0.000117 0.000117 -P 7.31175 7.31175 4.37679 -0.000365 -0.000365 -0.000186 -P 7.31175 4.37679 7.31175 -0.000365 -0.000186 -0.000365 -P 4.37679 7.31175 7.31175 -0.000186 -0.000365 -0.000365 -P 1.45996 1.45996 10.25185 0.000634 0.000634 0.000135 -P 1.45996 10.25185 1.45996 0.000634 0.000135 0.000634 -P 10.25185 1.45996 1.45996 0.000135 0.000634 0.000634 -P 1.42495 7.33472 4.42354 9.6e-5 0.000975 0.000833 -P 1.42495 4.42354 7.33472 9.6e-5 0.000833 0.000975 -P 7.33472 1.42495 4.42354 0.000975 9.6e-5 0.000833 -P 4.42354 1.42495 7.33472 0.000833 9.6e-5 0.000975 -P 7.33472 4.42354 1.42495 0.000975 0.000833 9.6e-5 -P 4.42354 7.33472 1.42495 0.000833 0.000975 9.6e-5 -P 10.24963 4.37806 4.37806 -0.000407 0.000205 0.000205 -P 4.37806 10.24963 4.37806 0.000205 -0.000407 0.000205 -P 4.37806 4.37806 10.24963 0.000205 0.000205 -0.000407 -P 1.47456 1.47456 4.41029 0.001682 0.001682 -0.000239 -P 1.47456 4.41029 1.47456 0.001682 -0.000239 0.001682 -P 4.41029 1.47456 1.47456 -0.000239 0.001682 0.001682 -P 4.3945 4.3945 4.3945 4.4e-5 4.4e-5 4.4e-5 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.05515852 stress="-14.34352 2.5684 2.5684 2.5684 -14.34352 2.5684 2.5684 2.5684 -14.34352" pbc="T T T" -In 11.62594 11.62594 8.90866 0.007424 0.007424 -0.014011 -In 11.62594 8.90866 11.62594 0.007424 -0.014011 0.007424 -In 8.90866 11.62594 11.62594 -0.014011 0.007424 0.007424 -In 11.67635 8.84811 5.9084 0.017936 -0.018194 -0.009406 -In 11.67635 5.9084 8.84811 0.017936 -0.009406 -0.018194 -In 8.84811 11.67635 5.9084 -0.018194 0.017936 -0.009406 -In 8.84811 5.9084 11.67635 -0.018194 -0.009406 0.017936 -In 5.9084 11.67635 8.84811 -0.009406 0.017936 -0.018194 -In 5.9084 8.84811 11.67635 -0.009406 -0.018194 0.017936 -In 8.77771 5.83388 5.83388 0.004403 -0.006922 -0.006922 -In 5.83388 8.77771 5.83388 -0.006922 0.004403 -0.006922 -In 5.83388 5.83388 8.77771 -0.006922 -0.006922 0.004403 -In 2.91576 8.77332 8.77332 -0.02632 -0.036087 -0.036087 -In 8.77332 2.91576 8.77332 -0.036087 -0.02632 -0.036087 -In 8.77332 8.77332 2.91576 -0.036087 -0.036087 -0.02632 -In 2.92212 0.00887 0.00887 0.004899 0.01491 0.01491 -In 0.00887 2.92212 0.00887 0.01491 0.004899 0.01491 -In 0.00887 0.00887 2.92212 0.01491 0.01491 0.004899 -In 2.91812 11.705 5.86837 0.030505 -0.013074 -0.0063 -In 11.705 2.91812 5.86837 -0.013074 0.030505 -0.0063 -In 2.91812 5.86837 11.705 0.030505 -0.0063 -0.013074 -In 11.705 5.86837 2.91812 -0.013074 -0.0063 0.030505 -In 5.86837 2.91812 11.705 -0.0063 0.030505 -0.013074 -In 5.86837 11.705 2.91812 -0.0063 -0.013074 0.030505 -In 2.91329 5.85943 5.85943 -0.017223 -0.03159 -0.03159 -In 5.85943 2.91329 5.85943 -0.03159 -0.017223 -0.03159 -In 5.85943 5.85943 2.91329 -0.03159 -0.03159 -0.017223 -In 2.91323 2.91323 8.77906 0.002005 0.002005 -0.052639 -In 2.91323 8.77906 2.91323 0.002005 -0.052639 0.002005 -In 8.77906 2.91323 2.91323 -0.052639 0.002005 0.002005 -In 2.92744 2.92744 2.92744 0.001031 0.001031 0.001031 -P 8.01904 8.01904 8.01904 -0.00247 -0.00247 -0.00247 -P 10.04599 10.04599 10.04599 0.055095 0.055095 0.055095 -P 10.09838 7.39901 7.39901 -0.018678 -0.011196 -0.011196 -P 7.39901 10.09838 7.39901 -0.011196 -0.018678 -0.011196 -P 7.39901 7.39901 10.09838 -0.011196 -0.011196 -0.018678 -P 1.44887 10.27946 7.3639 0.00799 0.002459 -0.00578 -P 1.44887 7.3639 10.27946 0.00799 -0.00578 0.002459 -P 10.27946 1.44887 7.3639 0.002459 0.00799 -0.00578 -P 10.27946 7.3639 1.44887 0.002459 -0.00578 0.00799 -P 7.3639 1.44887 10.27946 -0.00578 0.00799 0.002459 -P 7.3639 10.27946 1.44887 -0.00578 0.002459 0.00799 -P 10.24234 10.24234 4.37363 0.011424 0.011424 0.00121 -P 10.24234 4.37363 10.24234 0.011424 0.00121 0.011424 -P 4.37363 10.24234 10.24234 0.00121 0.011424 0.011424 -P 7.31463 7.31463 4.3814 0.012476 0.012476 0.007357 -P 7.31463 4.3814 7.31463 0.012476 0.007357 0.012476 -P 4.3814 7.31463 7.31463 0.007357 0.012476 0.012476 -P 1.45139 1.45139 10.24805 0.011534 0.011534 -0.025639 -P 1.45139 10.24805 1.45139 0.011534 -0.025639 0.011534 -P 10.24805 1.45139 1.45139 -0.025639 0.011534 0.011534 -P 1.41733 7.33411 4.43417 0.059949 0.024501 -0.07594 -P 1.41733 4.43417 7.33411 0.059949 -0.07594 0.024501 -P 7.33411 1.41733 4.43417 0.024501 0.059949 -0.07594 -P 4.43417 1.41733 7.33411 -0.07594 0.059949 0.024501 -P 7.33411 4.43417 1.41733 0.024501 -0.07594 0.059949 -P 4.43417 7.33411 1.41733 -0.07594 0.024501 0.059949 -P 10.25288 4.37731 4.37731 -0.000339 -0.00869 -0.00869 -P 4.37731 10.25288 4.37731 -0.00869 -0.000339 -0.00869 -P 4.37731 4.37731 10.25288 -0.00869 -0.00869 -0.000339 -P 1.46575 1.46575 4.39808 0.029524 0.029524 0.043299 -P 1.46575 4.39808 1.46575 0.029524 0.043299 0.029524 -P 4.39808 1.46575 1.46575 0.043299 0.029524 0.029524 -P 4.39111 4.39111 4.39111 0.021106 0.021106 0.021106 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.05899127 stress="-14.31008 2.26073 2.26073 2.26073 -14.31008 2.26073 2.26073 2.26073 -14.31008" pbc="T T T" -In 11.6257 11.6257 8.90803 0.016732 0.016732 -0.009366 -In 11.6257 8.90803 11.6257 0.016732 -0.009366 0.016732 -In 8.90803 11.6257 11.6257 -0.009366 0.016732 0.016732 -In 11.6765 8.84745 5.90826 0.025284 -0.014951 -0.01195 -In 11.6765 5.90826 8.84745 0.025284 -0.01195 -0.014951 -In 8.84745 11.6765 5.90826 -0.014951 0.025284 -0.01195 -In 8.84745 5.90826 11.6765 -0.014951 -0.01195 0.025284 -In 5.90826 11.6765 8.84745 -0.01195 0.025284 -0.014951 -In 5.90826 8.84745 11.6765 -0.01195 -0.014951 0.025284 -In 8.77738 5.83397 5.83397 0.013645 -0.0128 -0.0128 -In 5.83397 8.77738 5.83397 -0.0128 0.013645 -0.0128 -In 5.83397 5.83397 8.77738 -0.0128 -0.0128 0.013645 -In 2.91442 8.7698 8.7698 -0.016198 0.015194 0.015194 -In 8.7698 2.91442 8.7698 0.015194 -0.016198 0.015194 -In 8.7698 8.7698 2.91442 0.015194 0.015194 -0.016198 -In 2.92212 0.0085 0.0085 0.007527 0.031258 0.031258 -In 0.0085 2.92212 0.0085 0.031258 0.007527 0.031258 -In 0.0085 0.0085 2.92212 0.031258 0.031258 0.007527 -In 2.91999 11.7043 5.8677 0.009494 -0.00607 0.004052 -In 11.7043 2.91999 5.8677 -0.00607 0.009494 0.004052 -In 2.91999 5.8677 11.7043 0.009494 0.004052 -0.00607 -In 11.7043 5.8677 2.91999 -0.00607 0.004052 0.009494 -In 5.8677 2.91999 11.7043 0.004052 0.009494 -0.00607 -In 5.8677 11.7043 2.91999 0.004052 -0.00607 0.009494 -In 2.91216 5.85676 5.85676 -0.005349 0.004045 0.004045 -In 5.85676 2.91216 5.85676 0.004045 -0.005349 0.004045 -In 5.85676 5.85676 2.91216 0.004045 0.004045 -0.005349 -In 2.91393 2.91393 8.77444 -0.011007 -0.011007 0.013767 -In 2.91393 8.77444 2.91393 -0.011007 0.013767 -0.011007 -In 8.77444 2.91393 2.91393 0.013767 -0.011007 -0.011007 -In 2.92681 2.92681 2.92681 0.014514 0.014514 0.014514 -P 8.0191 8.0191 8.0191 -0.005065 -0.005065 -0.005065 -P 10.04836 10.04836 10.04836 0.0382 0.0382 0.0382 -P 10.09671 7.39869 7.39869 0.004897 -0.011134 -0.011134 -P 7.39869 10.09671 7.39869 -0.011134 0.004897 -0.011134 -P 7.39869 7.39869 10.09671 -0.011134 -0.011134 0.004897 -P 1.449 10.2797 7.36431 0.010187 -0.001183 -0.017516 -P 1.449 7.36431 10.2797 0.010187 -0.017516 -0.001183 -P 10.2797 1.449 7.36431 -0.001183 0.010187 -0.017516 -P 10.2797 7.36431 1.449 -0.001183 -0.017516 0.010187 -P 7.36431 1.449 10.2797 -0.017516 0.010187 -0.001183 -P 7.36431 10.2797 1.449 -0.017516 -0.001183 0.010187 -P 10.24448 10.24448 4.37484 -0.025282 -0.025282 -0.021796 -P 10.24448 4.37484 10.24448 -0.025282 -0.021796 -0.025282 -P 4.37484 10.24448 10.24448 -0.021796 -0.025282 -0.025282 -P 7.31757 7.31757 4.38224 -0.040721 -0.040721 -0.00375 -P 7.31757 4.38224 7.31757 -0.040721 -0.00375 -0.040721 -P 4.38224 7.31757 7.31757 -0.00375 -0.040721 -0.040721 -P 1.45095 1.45095 10.24789 0.027296 0.027296 -0.037266 -P 1.45095 10.24789 1.45095 0.027296 -0.037266 0.027296 -P 10.24789 1.45095 1.45095 -0.037266 0.027296 0.027296 -P 1.42051 7.33591 4.42961 0.028173 0.000417 -0.025101 -P 1.42051 4.42961 7.33591 0.028173 -0.025101 0.000417 -P 7.33591 1.42051 4.42961 0.000417 0.028173 -0.025101 -P 4.42961 1.42051 7.33591 -0.025101 0.028173 0.000417 -P 7.33591 4.42961 1.42051 0.000417 -0.025101 0.028173 -P 4.42961 7.33591 1.42051 -0.025101 0.000417 0.028173 -P 10.25421 4.37683 4.37683 -0.028439 -0.003837 -0.003837 -P 4.37683 10.25421 4.37683 -0.003837 -0.028439 -0.003837 -P 4.37683 4.37683 10.25421 -0.003837 -0.003837 -0.028439 -P 1.46736 1.46736 4.40002 0.013757 0.013757 0.028693 -P 1.46736 4.40002 1.46736 0.013757 0.028693 0.013757 -P 4.40002 1.46736 1.46736 0.028693 0.013757 0.013757 -P 4.39287 4.39287 4.39287 -0.002688 -0.002688 -0.002688 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06184277 stress="-14.28047 2.31782 2.31782 2.31782 -14.28047 2.31782 2.31782 2.31782 -14.28047" pbc="T T T" -In 11.62656 11.62656 8.90742 0.018209 0.018209 -0.013247 -In 11.62656 8.90742 11.62656 0.018209 -0.013247 0.018209 -In 8.90742 11.62656 11.62656 -0.013247 0.018209 0.018209 -In 11.67789 8.84653 5.90759 0.015457 -0.010621 -0.01865 -In 11.67789 5.90759 8.84653 0.015457 -0.01865 -0.010621 -In 8.84653 11.67789 5.90759 -0.010621 0.015457 -0.01865 -In 8.84653 5.90759 11.67789 -0.010621 -0.01865 0.015457 -In 5.90759 11.67789 8.84653 -0.01865 0.015457 -0.010621 -In 5.90759 8.84653 11.67789 -0.01865 -0.010621 0.015457 -In 8.77806 5.83329 5.83329 0.000144 -0.007841 -0.007841 -In 5.83329 8.77806 5.83329 -0.007841 0.000144 -0.007841 -In 5.83329 5.83329 8.77806 -0.007841 -0.007841 0.000144 -In 2.91331 8.77 8.77 -0.003477 0.002124 0.002124 -In 8.77 2.91331 8.77 0.002124 -0.003477 0.002124 -In 8.77 8.77 2.91331 0.002124 0.002124 -0.003477 -In 2.92253 0.01012 0.01012 0.009472 0.020691 0.020691 -In 0.01012 2.92253 0.01012 0.020691 0.009472 0.020691 -In 0.01012 0.01012 2.92253 0.020691 0.020691 0.009472 -In 2.92083 11.70385 5.8678 0.010219 -0.004886 0.002878 -In 11.70385 2.92083 5.8678 -0.004886 0.010219 0.002878 -In 2.92083 5.8678 11.70385 0.010219 0.002878 -0.004886 -In 11.70385 5.8678 2.92083 -0.004886 0.002878 0.010219 -In 5.8678 2.92083 11.70385 0.002878 0.010219 -0.004886 -In 5.8678 11.70385 2.92083 0.002878 -0.004886 0.010219 -In 2.91167 5.85652 5.85652 -0.002808 -0.00053 -0.00053 -In 5.85652 2.91167 5.85652 -0.00053 -0.002808 -0.00053 -In 5.85652 5.85652 2.91167 -0.00053 -0.00053 -0.002808 -In 2.91346 2.91346 8.77438 -0.002485 -0.002485 0.014677 -In 2.91346 8.77438 2.91346 -0.002485 0.014677 -0.002485 -In 8.77438 2.91346 2.91346 0.014677 -0.002485 -0.002485 -In 2.92748 2.92748 2.92748 0.013711 0.013711 0.013711 -P 8.01883 8.01883 8.01883 -0.004112 -0.004112 -0.004112 -P 10.05084 10.05084 10.05084 0.03145 0.03145 0.03145 -P 10.09668 7.39803 7.39803 0.009037 -0.009958 -0.009958 -P 7.39803 10.09668 7.39803 -0.009958 0.009037 -0.009958 -P 7.39803 7.39803 10.09668 -0.009958 -0.009958 0.009037 -P 1.44957 10.27968 7.36343 0.002962 -0.001137 -0.013726 -P 1.44957 7.36343 10.27968 0.002962 -0.013726 -0.001137 -P 10.27968 1.44957 7.36343 -0.001137 0.002962 -0.013726 -P 10.27968 7.36343 1.44957 -0.001137 -0.013726 0.002962 -P 7.36343 1.44957 10.27968 -0.013726 0.002962 -0.001137 -P 7.36343 10.27968 1.44957 -0.013726 -0.001137 0.002962 -P 10.2435 10.2435 4.37388 -0.011419 -0.011419 -0.012201 -P 10.2435 4.37388 10.2435 -0.011419 -0.012201 -0.011419 -P 4.37388 10.2435 10.2435 -0.012201 -0.011419 -0.011419 -P 7.31589 7.31589 4.38219 -0.022316 -0.022316 -0.008661 -P 7.31589 4.38219 7.31589 -0.022316 -0.008661 -0.022316 -P 4.38219 7.31589 7.31589 -0.008661 -0.022316 -0.022316 -P 1.45234 1.45234 10.24586 0.015179 0.015179 -0.008636 -P 1.45234 10.24586 1.45234 0.015179 -0.008636 0.015179 -P 10.24586 1.45234 1.45234 -0.008636 0.015179 0.015179 -P 1.42258 7.33624 4.42746 0.012674 -0.006761 -0.008201 -P 1.42258 4.42746 7.33624 0.012674 -0.008201 -0.006761 -P 7.33624 1.42258 4.42746 -0.006761 0.012674 -0.008201 -P 4.42746 1.42258 7.33624 -0.008201 0.012674 -0.006761 -P 7.33624 4.42746 1.42258 -0.006761 -0.008201 0.012674 -P 4.42746 7.33624 1.42258 -0.008201 -0.006761 0.012674 -P 10.25291 4.37654 4.37654 -0.014923 -0.004999 -0.004999 -P 4.37654 10.25291 4.37654 -0.004999 -0.014923 -0.004999 -P 4.37654 4.37654 10.25291 -0.004999 -0.004999 -0.014923 -P 1.46839 1.46839 4.40191 0.010695 0.010695 0.017345 -P 1.46839 4.40191 1.46839 0.010695 0.017345 0.010695 -P 4.40191 1.46839 1.46839 0.017345 0.010695 0.010695 -P 4.39304 4.39304 4.39304 -0.002889 -0.002889 -0.002889 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06327919 stress="-14.23513 2.39301 2.39301 2.39301 -14.23513 2.39301 2.39301 2.39301 -14.23513" pbc="T T T" -In 11.62774 11.62774 8.90658 0.020219 0.020219 -0.018552 -In 11.62774 8.90658 11.62774 0.020219 -0.018552 0.020219 -In 8.90658 11.62774 11.62774 -0.018552 0.020219 0.020219 -In 11.67979 8.84526 5.90667 0.002074 -0.004733 -0.02781 -In 11.67979 5.90667 8.84526 0.002074 -0.02781 -0.004733 -In 8.84526 11.67979 5.90667 -0.004733 0.002074 -0.02781 -In 8.84526 5.90667 11.67979 -0.004733 -0.02781 0.002074 -In 5.90667 11.67979 8.84526 -0.02781 0.002074 -0.004733 -In 5.90667 8.84526 11.67979 -0.02781 -0.004733 0.002074 -In 8.77899 5.83237 5.83237 -0.018407 -0.001011 -0.001011 -In 5.83237 8.77899 5.83237 -0.001011 -0.018407 -0.001011 -In 5.83237 5.83237 8.77899 -0.001011 -0.001011 -0.018407 -In 2.9118 8.77028 8.77028 0.013711 -0.015634 -0.015634 -In 8.77028 2.9118 8.77028 -0.015634 0.013711 -0.015634 -In 8.77028 8.77028 2.9118 -0.015634 -0.015634 0.013711 -In 2.92308 0.01234 0.01234 0.012102 0.00622 0.00622 -In 0.01234 2.92308 0.01234 0.00622 0.012102 0.00622 -In 0.01234 0.01234 2.92308 0.00622 0.00622 0.012102 -In 2.92198 11.70323 5.86794 0.011281 -0.00325 0.001293 -In 11.70323 2.92198 5.86794 -0.00325 0.011281 0.001293 -In 2.92198 5.86794 11.70323 0.011281 0.001293 -0.00325 -In 11.70323 5.86794 2.92198 -0.00325 0.001293 0.011281 -In 5.86794 2.92198 11.70323 0.001293 0.011281 -0.00325 -In 5.86794 11.70323 2.92198 0.001293 -0.00325 0.011281 -In 2.91101 5.85618 5.85618 0.000562 -0.006831 -0.006831 -In 5.85618 2.91101 5.85618 -0.006831 0.000562 -0.006831 -In 5.85618 5.85618 2.91101 -0.006831 -0.006831 0.000562 -In 2.91281 2.91281 8.7743 0.009389 0.009389 0.016027 -In 2.91281 8.7743 2.91281 0.009389 0.016027 0.009389 -In 8.7743 2.91281 2.91281 0.016027 0.009389 0.009389 -In 2.9284 2.9284 2.9284 0.012624 0.012624 0.012624 -P 8.01847 8.01847 8.01847 -0.002826 -0.002826 -0.002826 -P 10.05423 10.05423 10.05423 0.022263 0.022263 0.022263 -P 10.09665 7.39713 7.39713 0.014685 -0.008354 -0.008354 -P 7.39713 10.09665 7.39713 -0.008354 0.014685 -0.008354 -P 7.39713 7.39713 10.09665 -0.008354 -0.008354 0.014685 -P 1.45035 10.27965 7.36224 -0.006958 -0.001093 -0.00853 -P 1.45035 7.36224 10.27965 -0.006958 -0.00853 -0.001093 -P 10.27965 1.45035 7.36224 -0.001093 -0.006958 -0.00853 -P 10.27965 7.36224 1.45035 -0.001093 -0.00853 -0.006958 -P 7.36224 1.45035 10.27965 -0.00853 -0.006958 -0.001093 -P 7.36224 10.27965 1.45035 -0.00853 -0.001093 -0.006958 -P 10.24214 10.24214 4.37255 0.007564 0.007564 0.001009 -P 10.24214 4.37255 10.24214 0.007564 0.001009 0.007564 -P 4.37255 10.24214 10.24214 0.001009 0.007564 0.007564 -P 7.31359 7.31359 4.38211 0.002769 0.002769 -0.015122 -P 7.31359 4.38211 7.31359 0.002769 -0.015122 0.002769 -P 4.38211 7.31359 7.31359 -0.015122 0.002769 0.002769 -P 1.45425 1.45425 10.24307 -0.001709 -0.001709 0.030833 -P 1.45425 10.24307 1.45425 -0.001709 0.030833 -0.001709 -P 10.24307 1.45425 1.45425 0.030833 -0.001709 -0.001709 -P 1.42542 7.3367 4.42452 -0.008727 -0.016836 0.015139 -P 1.42542 4.42452 7.3367 -0.008727 0.015139 -0.016836 -P 7.3367 1.42542 4.42452 -0.016836 -0.008727 0.015139 -P 4.42452 1.42542 7.3367 0.015139 -0.008727 -0.016836 -P 7.3367 4.42452 1.42542 -0.016836 0.015139 -0.008727 -P 4.42452 7.3367 1.42542 0.015139 -0.016836 -0.008727 -P 10.25113 4.37614 4.37614 0.003678 -0.006627 -0.006627 -P 4.37614 10.25113 4.37614 -0.006627 0.003678 -0.006627 -P 4.37614 4.37614 10.25113 -0.006627 -0.006627 0.003678 -P 1.46979 1.46979 4.40449 0.006529 0.006529 0.001812 -P 1.46979 4.40449 1.46979 0.006529 0.001812 0.006529 -P 4.40449 1.46979 1.46979 0.001812 0.006529 0.006529 -P 4.39326 4.39326 4.39326 -0.003147 -0.003147 -0.003147 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06470592 stress="-14.1952 2.44058 2.44058 2.44058 -14.1952 2.44058 2.44058 2.44058 -14.1952" pbc="T T T" -In 11.62955 11.62955 8.905 0.012282 0.012282 -0.00745 -In 11.62955 8.905 11.62955 0.012282 -0.00745 0.012282 -In 8.905 11.62955 11.62955 -0.00745 0.012282 0.012282 -In 11.68062 8.84448 5.90443 -0.003418 -0.000989 -0.016069 -In 11.68062 5.90443 8.84448 -0.003418 -0.016069 -0.000989 -In 8.84448 11.68062 5.90443 -0.000989 -0.003418 -0.016069 -In 8.84448 5.90443 11.68062 -0.000989 -0.016069 -0.003418 -In 5.90443 11.68062 8.84448 -0.016069 -0.003418 -0.000989 -In 5.90443 8.84448 11.68062 -0.016069 -0.000989 -0.003418 -In 8.77806 5.83196 5.83196 -0.014416 0.000383 0.000383 -In 5.83196 8.77806 5.83196 0.000383 -0.014416 0.000383 -In 5.83196 5.83196 8.77806 0.000383 0.000383 -0.014416 -In 2.91219 8.76931 8.76931 0.002616 -0.007047 -0.007047 -In 8.76931 2.91219 8.76931 -0.007047 0.002616 -0.007047 -In 8.76931 8.76931 2.91219 -0.007047 -0.007047 0.002616 -In 2.92411 0.01356 0.01356 0.011988 0.002693 0.002693 -In 0.01356 2.92411 0.01356 0.002693 0.011988 0.002693 -In 0.01356 0.01356 2.92411 0.002693 0.002693 0.011988 -In 2.92317 11.70279 5.86808 0.001569 -0.002175 -0.000399 -In 11.70279 2.92317 5.86808 -0.002175 0.001569 -0.000399 -In 2.92317 5.86808 11.70279 0.001569 -0.000399 -0.002175 -In 11.70279 5.86808 2.92317 -0.002175 -0.000399 0.001569 -In 5.86808 2.92317 11.70279 -0.000399 0.001569 -0.002175 -In 5.86808 11.70279 2.92317 -0.000399 -0.002175 0.001569 -In 2.91081 5.85559 5.85559 0.002195 -0.005816 -0.005816 -In 5.85559 2.91081 5.85559 -0.005816 0.002195 -0.005816 -In 5.85559 5.85559 2.91081 -0.005816 -0.005816 0.002195 -In 2.91322 2.91322 8.77537 0.001769 0.001769 0.005815 -In 2.91322 8.77537 2.91322 0.001769 0.005815 0.001769 -In 8.77537 2.91322 2.91322 0.005815 0.001769 0.001769 -In 2.92959 2.92959 2.92959 0.002334 0.002334 0.002334 -P 8.01815 8.01815 8.01815 0.001494 0.001494 0.001494 -P 10.05698 10.05698 10.05698 0.021002 0.021002 0.021002 -P 10.09764 7.39624 7.39624 0.005971 -0.006366 -0.006366 -P 7.39624 10.09764 7.39624 -0.006366 0.005971 -0.006366 -P 7.39624 7.39624 10.09764 -0.006366 -0.006366 0.005971 -P 1.45015 10.27956 7.36122 -0.001506 -0.006643 -0.007803 -P 1.45015 7.36122 10.27956 -0.001506 -0.007803 -0.006643 -P 10.27956 1.45015 7.36122 -0.006643 -0.001506 -0.007803 -P 10.27956 7.36122 1.45015 -0.006643 -0.007803 -0.001506 -P 7.36122 1.45015 10.27956 -0.007803 -0.001506 -0.006643 -P 7.36122 10.27956 1.45015 -0.007803 -0.006643 -0.001506 -P 10.24217 10.24217 4.37215 0.006592 0.006592 -0.005048 -P 10.24217 4.37215 10.24217 0.006592 -0.005048 0.006592 -P 4.37215 10.24217 10.24217 -0.005048 0.006592 0.006592 -P 7.31295 7.31295 4.38105 0.000524 0.000524 -0.00637 -P 7.31295 4.38105 7.31295 0.000524 -0.00637 0.000524 -P 4.38105 7.31295 7.31295 -0.00637 0.000524 0.000524 -P 1.45482 1.45482 10.24418 0.000329 0.000329 0.026419 -P 1.45482 10.24418 1.45482 0.000329 0.026419 0.000329 -P 10.24418 1.45482 1.45482 0.026419 0.000329 0.000329 -P 1.42584 7.33571 4.4245 -0.004825 -0.009793 0.008715 -P 1.42584 4.4245 7.33571 -0.004825 0.008715 -0.009793 -P 7.33571 1.42584 4.4245 -0.009793 -0.004825 0.008715 -P 4.4245 1.42584 7.33571 0.008715 -0.004825 -0.009793 -P 7.33571 4.4245 1.42584 -0.009793 0.008715 -0.004825 -P 4.4245 7.33571 1.42584 0.008715 -0.009793 -0.004825 -P 10.25074 4.37554 4.37554 0.00433 0.003074 0.003074 -P 4.37554 10.25074 4.37554 0.003074 0.00433 0.003074 -P 4.37554 4.37554 10.25074 0.003074 0.003074 0.00433 -P 1.47074 1.47074 4.40555 0.006768 0.006768 0.001884 -P 1.47074 4.40555 1.47074 0.006768 0.001884 0.006768 -P 4.40555 1.47074 1.47074 0.001884 0.006768 0.006768 -P 4.39312 4.39312 4.39312 0.003542 0.003542 0.003542 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06543369 stress="-14.13857 2.50665 2.50665 2.50665 -14.13857 2.50665 2.50665 2.50665 -14.13857" pbc="T T T" -In 11.63205 11.63205 8.90283 0.001349 0.001349 0.007884 -In 11.63205 8.90283 11.63205 0.001349 0.007884 0.001349 -In 8.90283 11.63205 11.63205 0.007884 0.001349 0.001349 -In 11.68176 8.84341 5.90135 -0.010991 0.004217 8.7e-5 -In 11.68176 5.90135 8.84341 -0.010991 8.7e-5 0.004217 -In 8.84341 11.68176 5.90135 0.004217 -0.010991 8.7e-5 -In 8.84341 5.90135 11.68176 0.004217 8.7e-5 -0.010991 -In 5.90135 11.68176 8.84341 8.7e-5 -0.010991 0.004217 -In 5.90135 8.84341 11.68176 8.7e-5 0.004217 -0.010991 -In 8.77678 5.83141 5.83141 -0.008956 0.002293 0.002293 -In 5.83141 8.77678 5.83141 0.002293 -0.008956 0.002293 -In 5.83141 5.83141 8.77678 0.002293 0.002293 -0.008956 -In 2.91273 8.76797 8.76797 -0.012589 0.004737 0.004737 -In 8.76797 2.91273 8.76797 0.004737 -0.012589 0.004737 -In 8.76797 8.76797 2.91273 0.004737 0.004737 -0.012589 -In 2.92553 0.01525 0.01525 0.011832 -0.002189 -0.002189 -In 0.01525 2.92553 0.01525 -0.002189 0.011832 -0.002189 -In 0.01525 0.01525 2.92553 -0.002189 -0.002189 0.011832 -In 2.9248 11.70218 5.86827 -0.011758 -0.000721 -0.002733 -In 11.70218 2.9248 5.86827 -0.000721 -0.011758 -0.002733 -In 2.9248 5.86827 11.70218 -0.011758 -0.002733 -0.000721 -In 11.70218 5.86827 2.9248 -0.000721 -0.002733 -0.011758 -In 5.86827 2.9248 11.70218 -0.002733 -0.011758 -0.000721 -In 5.86827 11.70218 2.9248 -0.002733 -0.000721 -0.011758 -In 2.91053 5.85478 5.85478 0.004482 -0.004413 -0.004413 -In 5.85478 2.91053 5.85478 -0.004413 0.004482 -0.004413 -In 5.85478 5.85478 2.91053 -0.004413 -0.004413 0.004482 -In 2.91379 2.91379 8.77684 -0.008738 -0.008738 -0.008263 -In 2.91379 8.77684 2.91379 -0.008738 -0.008263 -0.008738 -In 8.77684 2.91379 2.91379 -0.008263 -0.008738 -0.008738 -In 2.93124 2.93124 2.93124 -0.011925 -0.011925 -0.011925 -P 8.0177 8.0177 8.0177 0.007389 0.007389 0.007389 -P 10.06076 10.06076 10.06076 0.019273 0.019273 0.019273 -P 10.09901 7.395 7.395 -0.005949 -0.003684 -0.003684 -P 7.395 10.09901 7.395 -0.003684 -0.005949 -0.003684 -P 7.395 7.395 10.09901 -0.003684 -0.003684 -0.005949 -P 1.44988 10.27944 7.35982 0.005981 -0.014242 -0.006823 -P 1.44988 7.35982 10.27944 0.005981 -0.006823 -0.014242 -P 10.27944 1.44988 7.35982 -0.014242 0.005981 -0.006823 -P 10.27944 7.35982 1.44988 -0.014242 -0.006823 0.005981 -P 7.35982 1.44988 10.27944 -0.006823 0.005981 -0.014242 -P 7.35982 10.27944 1.44988 -0.006823 -0.014242 0.005981 -P 10.24222 10.24222 4.37159 0.005261 0.005261 -0.013349 -P 10.24222 4.37159 10.24222 0.005261 -0.013349 0.005261 -P 4.37159 10.24222 10.24222 -0.013349 0.005261 0.005261 -P 7.31207 7.31207 4.37958 -0.002594 -0.002594 0.005702 -P 7.31207 4.37958 7.31207 -0.002594 0.005702 -0.002594 -P 4.37958 7.31207 7.31207 0.005702 -0.002594 -0.002594 -P 1.4556 1.4556 10.24571 0.003108 0.003108 0.020321 -P 1.4556 10.24571 1.4556 0.003108 0.020321 0.003108 -P 10.24571 1.4556 1.4556 0.020321 0.003108 0.003108 -P 1.42642 7.33435 4.42447 0.000545 -0.000114 -0.000153 -P 1.42642 4.42447 7.33435 0.000545 -0.000153 -0.000114 -P 7.33435 1.42642 4.42447 -0.000114 0.000545 -0.000153 -P 4.42447 1.42642 7.33435 -0.000153 0.000545 -0.000114 -P 7.33435 4.42447 1.42642 -0.000114 -0.000153 0.000545 -P 4.42447 7.33435 1.42642 -0.000153 -0.000114 0.000545 -P 10.25021 4.37472 4.37472 0.00532 0.016503 0.016503 -P 4.37472 10.25021 4.37472 0.016503 0.00532 0.016503 -P 4.37472 4.37472 10.25021 0.016503 0.016503 0.00532 -P 1.47205 1.47205 4.407 0.007077 0.007077 0.001969 -P 1.47205 4.407 1.47205 0.007077 0.001969 0.007077 -P 4.407 1.47205 1.47205 0.001969 0.007077 0.007077 -P 4.39294 4.39294 4.39294 0.012849 0.012849 0.012849 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.06614088 stress="-14.07624 2.44921 2.44921 2.44921 -14.07624 2.44921 2.44921 2.44921 -14.07624" pbc="T T T" -In 11.63325 11.63325 8.90258 0.006057 0.006057 0.002802 -In 11.63325 8.90258 11.63325 0.006057 0.002802 0.006057 -In 8.90258 11.63325 11.63325 0.002802 0.006057 0.006057 -In 11.68129 8.84331 5.90002 -0.009921 -0.001067 0.003635 -In 11.68129 5.90002 8.84331 -0.009921 0.003635 -0.001067 -In 8.84331 11.68129 5.90002 -0.001067 -0.009921 0.003635 -In 8.84331 5.90002 11.68129 -0.001067 0.003635 -0.009921 -In 5.90002 11.68129 8.84331 0.003635 -0.009921 -0.001067 -In 5.90002 8.84331 11.68129 0.003635 -0.001067 -0.009921 -In 8.77544 5.83137 5.83137 -0.005336 0.002487 0.002487 -In 5.83137 8.77544 5.83137 0.002487 -0.005336 0.002487 -In 5.83137 5.83137 8.77544 0.002487 0.002487 -0.005336 -In 2.91187 8.76781 8.76781 -0.003439 0.000959 0.000959 -In 8.76781 2.91187 8.76781 0.000959 -0.003439 0.000959 -In 8.76781 8.76781 2.91187 0.000959 0.000959 -0.003439 -In 2.92719 0.01579 0.01579 0.006939 0.004365 0.004365 -In 0.01579 2.92719 0.01579 0.004365 0.006939 0.004365 -In 0.01579 0.01579 2.92719 0.004365 0.004365 0.006939 -In 2.92448 11.70185 5.86812 -0.004584 -0.000108 -0.000844 -In 11.70185 2.92448 5.86812 -0.000108 -0.004584 -0.000844 -In 2.92448 5.86812 11.70185 -0.004584 -0.000844 -0.000108 -In 11.70185 5.86812 2.92448 -0.000108 -0.000844 -0.004584 -In 5.86812 2.92448 11.70185 -0.000844 -0.004584 -0.000108 -In 5.86812 11.70185 2.92448 -0.000844 -0.000108 -0.004584 -In 2.9108 5.85404 5.85404 0.000842 0.00147 0.00147 -In 5.85404 2.9108 5.85404 0.00147 0.000842 0.00147 -In 5.85404 5.85404 2.9108 0.00147 0.00147 0.000842 -In 2.91327 2.91327 8.77675 -0.00173 -0.00173 -0.000912 -In 2.91327 8.77675 2.91327 -0.00173 -0.000912 -0.00173 -In 8.77675 2.91327 2.91327 -0.000912 -0.00173 -0.00173 -In 2.93092 2.93092 2.93092 -8.7e-5 -8.7e-5 -8.7e-5 -P 8.01815 8.01815 8.01815 0.006242 0.006242 0.006242 -P 10.0641 10.0641 10.0641 0.007418 0.007418 0.007418 -P 10.09909 7.39414 7.39414 -0.006384 0.000284 0.000284 -P 7.39414 10.09909 7.39414 0.000284 -0.006384 0.000284 -P 7.39414 7.39414 10.09909 0.000284 0.000284 -0.006384 -P 1.45029 10.27815 7.35861 -0.00423 -0.003239 -0.000357 -P 1.45029 7.35861 10.27815 -0.00423 -0.000357 -0.003239 -P 10.27815 1.45029 7.35861 -0.003239 -0.00423 -0.000357 -P 10.27815 7.35861 1.45029 -0.003239 -0.000357 -0.00423 -P 7.35861 1.45029 10.27815 -0.000357 -0.00423 -0.003239 -P 7.35861 10.27815 1.45029 -0.000357 -0.003239 -0.00423 -P 10.24269 10.24269 4.37018 -0.001906 -0.001906 -0.008006 -P 10.24269 4.37018 10.24269 -0.001906 -0.008006 -0.001906 -P 4.37018 10.24269 10.24269 -0.008006 -0.001906 -0.001906 -P 7.31146 7.31146 4.37944 0.002789 0.002789 -0.000199 -P 7.31146 4.37944 7.31146 0.002789 -0.000199 0.002789 -P 4.37944 7.31146 7.31146 -0.000199 0.002789 0.002789 -P 1.45622 1.45622 10.24815 0.003681 0.003681 0.005821 -P 1.45622 10.24815 1.45622 0.003681 0.005821 0.003681 -P 10.24815 1.45622 1.45622 0.005821 0.003681 0.003681 -P 1.42672 7.33375 4.42445 -0.002238 0.003166 -0.004526 -P 1.42672 4.42445 7.33375 -0.002238 -0.004526 0.003166 -P 7.33375 1.42672 4.42445 0.003166 -0.002238 -0.004526 -P 4.42445 1.42672 7.33375 -0.004526 -0.002238 0.003166 -P 7.33375 4.42445 1.42672 0.003166 -0.004526 -0.002238 -P 4.42445 7.33375 1.42672 -0.004526 0.003166 -0.002238 -P 10.25044 4.37581 4.37581 -0.00186 0.005819 0.005819 -P 4.37581 10.25044 4.37581 0.005819 -0.00186 0.005819 -P 4.37581 4.37581 10.25044 0.005819 0.005819 -0.00186 -P 1.47324 1.47324 4.4078 -0.00066 -0.00066 8.3e-5 -P 1.47324 4.4078 1.47324 -0.00066 8.3e-5 -0.00066 -P 4.4078 1.47324 1.47324 8.3e-5 -0.00066 -0.00066 -P 4.39398 4.39398 4.39398 -0.002527 -0.002527 -0.002527 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-310.066204 stress="-14.04889 2.42851 2.42851 2.42851 -14.04889 2.42851 2.42851 2.42851 -14.04889" pbc="T T T" -In 11.63368 11.63368 8.90249 0.007478 0.007478 0.001281 -In 11.63368 8.90249 11.63368 0.007478 0.001281 0.007478 -In 8.90249 11.63368 11.63368 0.001281 0.007478 0.007478 -In 11.68112 8.84328 5.89954 -0.009631 -0.002877 0.00492 -In 11.68112 5.89954 8.84328 -0.009631 0.00492 -0.002877 -In 8.84328 11.68112 5.89954 -0.002877 -0.009631 0.00492 -In 8.84328 5.89954 11.68112 -0.002877 0.00492 -0.009631 -In 5.89954 11.68112 8.84328 0.00492 -0.009631 -0.002877 -In 5.89954 8.84328 11.68112 0.00492 -0.002877 -0.009631 -In 8.77496 5.83136 5.83136 -0.003818 0.002638 0.002638 -In 5.83136 8.77496 5.83136 0.002638 -0.003818 0.002638 -In 5.83136 5.83136 8.77496 0.002638 0.002638 -0.003818 -In 2.91156 8.76775 8.76775 -0.000138 -0.000451 -0.000451 -In 8.76775 2.91156 8.76775 -0.000451 -0.000138 -0.000451 -In 8.76775 8.76775 2.91156 -0.000451 -0.000451 -0.000138 -In 2.92777 0.01599 0.01599 0.005173 0.006666 0.006666 -In 0.01599 2.92777 0.01599 0.006666 0.005173 0.006666 -In 0.01599 0.01599 2.92777 0.006666 0.006666 0.005173 -In 2.92437 11.70173 5.86806 -0.001873 0.000277 -0.000144 -In 11.70173 2.92437 5.86806 0.000277 -0.001873 -0.000144 -In 2.92437 5.86806 11.70173 -0.001873 -0.000144 0.000277 -In 11.70173 5.86806 2.92437 0.000277 -0.000144 -0.001873 -In 5.86806 2.92437 11.70173 -0.000144 -0.001873 0.000277 -In 5.86806 11.70173 2.92437 -0.000144 0.000277 -0.001873 -In 2.9109 5.85378 5.85378 -0.000499 0.003773 0.003773 -In 5.85378 2.9109 5.85378 0.003773 -0.000499 0.003773 -In 5.85378 5.85378 2.9109 0.003773 0.003773 -0.000499 -In 2.91309 2.91309 8.77672 0.000676 0.000676 0.001596 -In 2.91309 8.77672 2.91309 0.000676 0.001596 0.000676 -In 8.77672 2.91309 2.91309 0.001596 0.000676 0.000676 -In 2.9308 2.9308 2.9308 0.004235 0.004235 0.004235 -P 8.01832 8.01832 8.01832 0.005789 0.005789 0.005789 -P 10.06528 10.06528 10.06528 0.003307 0.003307 0.003307 -P 10.09911 7.39384 7.39384 -0.00658 0.001624 0.001624 -P 7.39384 10.09911 7.39384 0.001624 -0.00658 0.001624 -P 7.39384 7.39384 10.09911 0.001624 0.001624 -0.00658 -P 1.45043 10.27769 7.35819 -0.007887 0.000581 0.001839 -P 1.45043 7.35819 10.27769 -0.007887 0.001839 0.000581 -P 10.27769 1.45043 7.35819 0.000581 -0.007887 0.001839 -P 10.27769 7.35819 1.45043 0.000581 0.001839 -0.007887 -P 7.35819 1.45043 10.27769 0.001839 -0.007887 0.000581 -P 7.35819 10.27769 1.45043 0.001839 0.000581 -0.007887 -P 10.24286 10.24286 4.36968 -0.004489 -0.004489 -0.006196 -P 10.24286 4.36968 10.24286 -0.004489 -0.006196 -0.004489 -P 4.36968 10.24286 10.24286 -0.006196 -0.004489 -0.004489 -P 7.31124 7.31124 4.3794 0.004639 0.004639 -0.002326 -P 7.31124 4.3794 7.31124 0.004639 -0.002326 0.004639 -P 4.3794 7.31124 7.31124 -0.002326 0.004639 0.004639 -P 1.45644 1.45644 10.24902 0.003886 0.003886 0.000725 -P 1.45644 10.24902 1.45644 0.003886 0.000725 0.003886 -P 10.24902 1.45644 1.45644 0.000725 0.003886 0.003886 -P 1.42683 7.33353 4.42444 -0.003253 0.004266 -0.006124 -P 1.42683 4.42444 7.33353 -0.003253 -0.006124 0.004266 -P 7.33353 1.42683 4.42444 0.004266 -0.003253 -0.006124 -P 4.42444 1.42683 7.33353 -0.006124 -0.003253 0.004266 -P 7.33353 4.42444 1.42683 0.004266 -0.006124 -0.003253 -P 4.42444 7.33353 1.42683 -0.006124 0.004266 -0.003253 -P 10.25052 4.37619 4.37619 -0.004412 0.002048 0.002048 -P 4.37619 10.25052 4.37619 0.002048 -0.004412 0.002048 -P 4.37619 4.37619 10.25052 0.002048 0.002048 -0.004412 -P 1.47366 1.47366 4.40809 -0.003396 -0.003396 -0.000569 -P 1.47366 4.40809 1.47366 -0.003396 -0.000569 -0.003396 -P 4.40809 1.47366 1.47366 -0.000569 -0.003396 -0.003396 -P 4.39435 4.39435 4.39435 -0.007942 -0.007942 -0.007942 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz b/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz deleted file mode 100644 index cbbbc4a80c..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_aa.xyz +++ /dev/null @@ -1,1188 +0,0 @@ -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.87654462 stress="-7.80816 -0.05086 -0.05086 -0.05086 -7.80816 -0.05086 -0.05086 -0.05086 -7.80816" pbc="T T T" -In 8.84115 8.84115 8.84115 0.32346 0.32346 0.32346 -In 10.31178 7.32211 7.32211 0.309827 -0.289567 -0.289567 -In 7.32211 10.31178 7.32211 -0.289567 0.309827 -0.289567 -In 7.32211 7.32211 10.31178 -0.289567 -0.289567 0.309827 -In 1.40743 10.17928 7.34499 -0.001032 0.025033 -0.002687 -In 1.40743 7.34499 10.17928 -0.001032 -0.002687 0.025033 -In 10.17928 1.40743 7.34499 0.025033 -0.001032 -0.002687 -In 10.17928 7.34499 1.40743 0.025033 -0.002687 -0.001032 -In 7.34499 1.40743 10.17928 -0.002687 -0.001032 0.025033 -In 7.34499 10.17928 1.40743 -0.002687 0.025033 -0.001032 -In 10.24382 10.24382 4.39164 0.014624 0.014624 0.119551 -In 10.24382 4.39164 10.24382 0.014624 0.119551 0.014624 -In 4.39164 10.24382 10.24382 0.119551 0.014624 0.014624 -In 7.32203 7.32203 4.41989 -0.100604 -0.100604 -0.06676 -In 7.32203 4.41989 7.32203 -0.100604 -0.06676 -0.100604 -In 4.41989 7.32203 7.32203 -0.06676 -0.100604 -0.100604 -In 1.46287 1.46287 10.29351 9.0e-5 9.0e-5 -0.010278 -In 1.46287 10.29351 1.46287 9.0e-5 -0.010278 9.0e-5 -In 10.29351 1.46287 1.46287 -0.010278 9.0e-5 9.0e-5 -In 1.50323 7.31525 4.34891 -0.136067 -0.102406 0.130431 -In 1.50323 4.34891 7.31525 -0.136067 0.130431 -0.102406 -In 7.31525 1.50323 4.34891 -0.102406 -0.136067 0.130431 -In 4.34891 1.50323 7.31525 0.130431 -0.136067 -0.102406 -In 7.31525 4.34891 1.50323 -0.102406 0.130431 -0.136067 -In 4.34891 7.31525 1.50323 0.130431 -0.102406 -0.136067 -In 10.2349 4.38711 4.38711 0.137822 -0.044652 -0.044652 -In 4.38711 10.2349 4.38711 -0.044652 0.137822 -0.044652 -In 4.38711 4.38711 10.2349 -0.044652 -0.044652 0.137822 -In 1.45524 1.45524 4.39696 0.131079 0.131079 0.125084 -In 1.45524 4.39696 1.45524 0.131079 0.125084 0.131079 -In 4.39696 1.45524 1.45524 0.125084 0.131079 0.131079 -In 4.39328 4.39328 4.39328 -0.009971 -0.009971 -0.009971 -P 10.30211 10.30211 10.30211 0.018582 0.018582 0.018582 -P 11.60621 11.60621 8.9722 -0.03992 -0.03992 0.025552 -P 11.60621 8.9722 11.60621 -0.03992 0.025552 -0.03992 -P 8.9722 11.60621 11.60621 0.025552 -0.03992 -0.03992 -P 0.0348 8.7541 5.79074 -0.040137 -0.010381 0.01552 -P 0.0348 5.79074 8.7541 -0.040137 0.01552 -0.010381 -P 8.7541 0.0348 5.79074 -0.010381 -0.040137 0.01552 -P 8.7541 5.79074 0.0348 -0.010381 0.01552 -0.040137 -P 5.79074 0.0348 8.7541 0.01552 -0.040137 -0.010381 -P 5.79074 8.7541 0.0348 0.01552 -0.010381 -0.040137 -P 8.80947 5.85693 5.85693 -0.001878 -0.008776 -0.008776 -P 5.85693 8.80947 5.85693 -0.008776 -0.001878 -0.008776 -P 5.85693 5.85693 8.80947 -0.008776 -0.008776 -0.001878 -P 2.93849 8.78261 8.78261 -0.053479 -0.019501 -0.019501 -P 8.78261 2.93849 8.78261 -0.019501 -0.053479 -0.019501 -P 8.78261 8.78261 2.93849 -0.019501 -0.019501 -0.053479 -P 2.95329 0.00703 0.00703 -0.146597 -0.065171 -0.065171 -P 0.00703 2.95329 0.00703 -0.065171 -0.146597 -0.065171 -P 0.00703 0.00703 2.95329 -0.065171 -0.065171 -0.146597 -P 2.87645 11.6988 5.9049 0.120513 -0.04356 -0.15089 -P 11.6988 2.87645 5.9049 -0.04356 0.120513 -0.15089 -P 2.87645 5.9049 11.6988 0.120513 -0.15089 -0.04356 -P 11.6988 5.9049 2.87645 -0.04356 -0.15089 0.120513 -P 5.9049 2.87645 11.6988 -0.15089 0.120513 -0.04356 -P 5.9049 11.6988 2.87645 -0.15089 -0.04356 0.120513 -P 2.93184 5.84544 5.84544 0.00672 0.102456 0.102456 -P 5.84544 2.93184 5.84544 0.102456 0.00672 0.102456 -P 5.84544 5.84544 2.93184 0.102456 0.102456 0.00672 -P 2.902 2.902 8.78263 0.013233 0.013233 0.28668 -P 2.902 8.78263 2.902 0.013233 0.28668 0.013233 -P 8.78263 2.902 2.902 0.28668 0.013233 0.013233 -P 2.92994 2.92994 2.92994 -0.059573 -0.059573 -0.059573 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96354836 stress="-8.08461 0.17121 0.17121 0.17121 -8.08461 0.17121 0.17121 0.17121 -8.08461" pbc="T T T" -In 8.86707 8.86707 8.86707 -0.001978 -0.001978 -0.001978 -In 10.32289 7.29594 7.29594 -0.006946 0.001903 0.001903 -In 7.29594 10.32289 7.29594 0.001903 -0.006946 0.001903 -In 7.29594 7.29594 10.32289 0.001903 0.001903 -0.006946 -In 1.41753 10.19034 7.3419 -0.007282 -0.007195 0.003429 -In 1.41753 7.3419 10.19034 -0.007282 0.003429 -0.007195 -In 10.19034 1.41753 7.3419 -0.007195 -0.007282 0.003429 -In 10.19034 7.3419 1.41753 -0.007195 0.003429 -0.007282 -In 7.3419 1.41753 10.19034 0.003429 -0.007282 -0.007195 -In 7.3419 10.19034 1.41753 0.003429 -0.007195 -0.007282 -In 10.24474 10.24474 4.39891 0.002331 0.002331 0.01261 -In 10.24474 4.39891 10.24474 0.002331 0.01261 0.002331 -In 4.39891 10.24474 10.24474 0.01261 0.002331 0.002331 -In 7.31103 7.31103 4.40878 -0.004831 -0.004831 -0.00117 -In 7.31103 4.40878 7.31103 -0.004831 -0.00117 -0.004831 -In 4.40878 7.31103 7.31103 -0.00117 -0.004831 -0.004831 -In 1.46057 1.46057 10.29325 -0.005133 -0.005133 0.001541 -In 1.46057 10.29325 1.46057 -0.005133 0.001541 -0.005133 -In 10.29325 1.46057 1.46057 0.001541 -0.005133 -0.005133 -In 1.48907 7.31564 4.35983 0.000593 0.000458 0.008075 -In 1.48907 4.35983 7.31564 0.000593 0.008075 0.000458 -In 7.31564 1.48907 4.35983 0.000458 0.000593 0.008075 -In 4.35983 1.48907 7.31564 0.008075 0.000593 0.000458 -In 7.31564 4.35983 1.48907 0.000458 0.008075 0.000593 -In 4.35983 7.31564 1.48907 0.008075 0.000458 0.000593 -In 10.24372 4.37472 4.37472 -0.001807 0.004205 0.004205 -In 4.37472 10.24372 4.37472 0.004205 -0.001807 0.004205 -In 4.37472 4.37472 10.24372 0.004205 0.004205 -0.001807 -In 1.46711 1.46711 4.40577 0.003965 0.003965 -0.001063 -In 1.46711 4.40577 1.46711 0.003965 -0.001063 0.003965 -In 4.40577 1.46711 1.46711 -0.001063 0.003965 0.003965 -In 4.39388 4.39388 4.39388 -0.00144 -0.00144 -0.00144 -P 10.31322 10.31322 10.31322 -0.010154 -0.010154 -0.010154 -P 11.60851 11.60851 8.96993 -0.001009 -0.001009 0.013877 -P 11.60851 8.96993 11.60851 -0.001009 0.013877 -0.001009 -P 8.96993 11.60851 11.60851 0.013877 -0.001009 -0.001009 -P 0.03414 8.76034 5.79621 -0.013072 0.008551 0.012822 -P 0.03414 5.79621 8.76034 -0.013072 0.012822 0.008551 -P 8.76034 0.03414 5.79621 0.008551 -0.013072 0.012822 -P 8.76034 5.79621 0.03414 0.008551 0.012822 -0.013072 -P 5.79621 0.03414 8.76034 0.012822 -0.013072 0.008551 -P 5.79621 8.76034 0.03414 0.012822 0.008551 -0.013072 -P 8.80453 5.84207 5.84207 -0.000651 -0.002247 -0.002247 -P 5.84207 8.80453 5.84207 -0.002247 -0.000651 -0.002247 -P 5.84207 5.84207 8.80453 -0.002247 -0.002247 -0.000651 -P 2.9365 8.78007 8.78007 0.004663 0.003157 0.003157 -P 8.78007 2.9365 8.78007 0.003157 0.004663 0.003157 -P 8.78007 8.78007 2.9365 0.003157 0.003157 0.004663 -P 2.94624 0.00599 0.00599 0.009204 -0.000261 -0.000261 -P 0.00599 2.94624 0.00599 -0.000261 0.009204 -0.000261 -P 0.00599 0.00599 2.94624 -0.000261 -0.000261 0.009204 -P 2.89416 11.69846 5.88735 0.000886 -0.003077 -0.004576 -P 11.69846 2.89416 5.88735 -0.003077 0.000886 -0.004576 -P 2.89416 5.88735 11.69846 0.000886 -0.004576 -0.003077 -P 11.69846 5.88735 2.89416 -0.003077 -0.004576 0.000886 -P 5.88735 2.89416 11.69846 -0.004576 0.000886 -0.003077 -P 5.88735 11.69846 2.89416 -0.004576 -0.003077 0.000886 -P 2.92559 5.85037 5.85037 0.000461 0.00156 0.00156 -P 5.85037 2.92559 5.85037 0.00156 0.000461 0.00156 -P 5.85037 5.85037 2.92559 0.00156 0.00156 0.000461 -P 2.8993 2.8993 8.79808 -0.008313 -0.008313 -0.008602 -P 2.8993 8.79808 2.8993 -0.008313 -0.008602 -0.008313 -P 8.79808 2.8993 2.8993 -0.008602 -0.008313 -0.008313 -P 2.92854 2.92854 2.92854 0.001581 0.001581 0.001581 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96411391 stress="-8.07919 0.17498 0.17498 0.17498 -8.07919 0.17498 0.17498 0.17498 -8.07919" pbc="T T T" -In 8.86688 8.86688 8.86688 -0.001814 -0.001814 -0.001814 -In 10.32157 7.29582 7.29582 -0.009246 -0.00059 -0.00059 -In 7.29582 10.32157 7.29582 -0.00059 -0.009246 -0.00059 -In 7.29582 7.29582 10.32157 -0.00059 -0.00059 -0.009246 -In 1.41752 10.19016 7.34207 -0.002503 -0.000111 0.007132 -In 1.41752 7.34207 10.19016 -0.002503 0.007132 -0.000111 -In 10.19016 1.41752 7.34207 -0.000111 -0.002503 0.007132 -In 10.19016 7.34207 1.41752 -0.000111 0.007132 -0.002503 -In 7.34207 1.41752 10.19016 0.007132 -0.002503 -0.000111 -In 7.34207 10.19016 1.41752 0.007132 -0.000111 -0.002503 -In 10.24511 10.24511 4.40005 0.000116 0.000116 0.004639 -In 10.24511 4.40005 10.24511 0.000116 0.004639 0.000116 -In 4.40005 10.24511 10.24511 0.004639 0.000116 0.000116 -In 7.31026 7.31026 4.40793 0.000601 0.000601 0.004379 -In 7.31026 4.40793 7.31026 0.000601 0.004379 0.000601 -In 4.40793 7.31026 7.31026 0.004379 0.000601 0.000601 -In 1.46009 1.46009 10.29416 -0.001336 -0.001336 -0.000523 -In 1.46009 10.29416 1.46009 -0.001336 -0.000523 -0.001336 -In 10.29416 1.46009 1.46009 -0.000523 -0.001336 -0.001336 -In 1.48852 7.31619 4.36121 -0.00427 0.001364 0.002856 -In 1.48852 4.36121 7.31619 -0.00427 0.002856 0.001364 -In 7.31619 1.48852 4.36121 0.001364 -0.00427 0.002856 -In 4.36121 1.48852 7.31619 0.002856 -0.00427 0.001364 -In 7.31619 4.36121 1.48852 0.001364 0.002856 -0.00427 -In 4.36121 7.31619 1.48852 0.002856 0.001364 -0.00427 -In 10.24332 4.37437 4.37437 -0.004492 -0.001999 -0.001999 -In 4.37437 10.24332 4.37437 -0.001999 -0.004492 -0.001999 -In 4.37437 4.37437 10.24332 -0.001999 -0.001999 -0.004492 -In 1.46751 1.46751 4.40558 0.004685 0.004685 0.002655 -In 1.46751 4.40558 1.46751 0.004685 0.002655 0.004685 -In 4.40558 1.46751 1.46751 0.002655 0.004685 0.004685 -In 4.394 4.394 4.394 -0.001702 -0.001702 -0.001702 -P 10.31264 10.31264 10.31264 -0.004532 -0.004532 -0.004532 -P 11.60859 11.60859 8.97101 -0.004231 -0.004231 0.006338 -P 11.60859 8.97101 11.60859 -0.004231 0.006338 -0.004231 -P 8.97101 11.60859 11.60859 0.006338 -0.004231 -0.004231 -P 0.03286 8.76108 5.79784 -0.003889 -4.8e-5 0.005381 -P 0.03286 5.79784 8.76108 -0.003889 0.005381 -4.8e-5 -P 8.76108 0.03286 5.79784 -4.8e-5 -0.003889 0.005381 -P 8.76108 5.79784 0.03286 -4.8e-5 0.005381 -0.003889 -P 5.79784 0.03286 8.76108 0.005381 -0.003889 -4.8e-5 -P 5.79784 8.76108 0.03286 0.005381 -4.8e-5 -0.003889 -P 8.80406 5.84146 5.84146 -0.002622 -0.000345 -0.000345 -P 5.84146 8.80406 5.84146 -0.000345 -0.002622 -0.000345 -P 5.84146 5.84146 8.80406 -0.000345 -0.000345 -0.002622 -P 2.93722 8.78026 8.78026 0.003435 0.003198 0.003198 -P 8.78026 2.93722 8.78026 0.003198 0.003435 0.003198 -P 8.78026 8.78026 2.93722 0.003198 0.003198 0.003435 -P 2.94702 0.00621 0.00621 0.006976 -0.000833 -0.000833 -P 0.00621 2.94702 0.00621 -0.000833 0.006976 -0.000833 -P 0.00621 0.00621 2.94702 -0.000833 -0.000833 0.006976 -P 2.89454 11.69871 5.88685 0.000256 -0.006332 0.001384 -P 11.69871 2.89454 5.88685 -0.006332 0.000256 0.001384 -P 2.89454 5.88685 11.69871 0.000256 0.001384 -0.006332 -P 11.69871 5.88685 2.89454 -0.006332 0.001384 0.000256 -P 5.88685 2.89454 11.69871 0.001384 0.000256 -0.006332 -P 5.88685 11.69871 2.89454 0.001384 -0.006332 0.000256 -P 2.92534 5.85027 5.85027 -0.000972 0.000271 0.000271 -P 5.85027 2.92534 5.85027 0.000271 -0.000972 0.000271 -P 5.85027 5.85027 2.92534 0.000271 0.000271 -0.000972 -P 2.89801 2.89801 8.7969 -0.001649 -0.001649 -0.000539 -P 2.89801 8.7969 2.89801 -0.001649 -0.000539 -0.001649 -P 8.7969 2.89801 2.89801 -0.000539 -0.001649 -0.001649 -P 2.92896 2.92896 2.92896 -0.000196 -0.000196 -0.000196 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96425788 stress="-8.07188 0.17744 0.17744 0.17744 -8.07188 0.17744 0.17744 0.17744 -8.07188" pbc="T T T" -In 8.86677 8.86677 8.86677 -0.001689 -0.001689 -0.001689 -In 10.32079 7.29575 7.29575 -0.010461 -0.002145 -0.002145 -In 7.29575 10.32079 7.29575 -0.002145 -0.010461 -0.002145 -In 7.29575 7.29575 10.32079 -0.002145 -0.002145 -0.010461 -In 1.41751 10.19006 7.34218 0.000571 0.004283 0.009231 -In 1.41751 7.34218 10.19006 0.000571 0.009231 0.004283 -In 10.19006 1.41751 7.34218 0.004283 0.000571 0.009231 -In 10.19006 7.34218 1.41751 0.004283 0.009231 0.000571 -In 7.34218 1.41751 10.19006 0.009231 0.000571 0.004283 -In 7.34218 10.19006 1.41751 0.009231 0.004283 0.000571 -In 10.24532 10.24532 4.40073 -0.001177 -0.001177 -0.000379 -In 10.24532 4.40073 10.24532 -0.001177 -0.000379 -0.001177 -In 4.40073 10.24532 10.24532 -0.000379 -0.001177 -0.001177 -In 7.30979 7.30979 4.40743 0.003914 0.003914 0.007643 -In 7.30979 4.40743 7.30979 0.003914 0.007643 0.003914 -In 4.40743 7.30979 7.30979 0.007643 0.003914 0.003914 -In 1.45981 1.45981 10.2947 0.001077 0.001077 -0.001676 -In 1.45981 10.2947 1.45981 0.001077 -0.001676 0.001077 -In 10.2947 1.45981 1.45981 -0.001676 0.001077 0.001077 -In 1.48819 7.31652 4.36203 -0.007159 0.001913 -0.000468 -In 1.48819 4.36203 7.31652 -0.007159 -0.000468 0.001913 -In 7.31652 1.48819 4.36203 0.001913 -0.007159 -0.000468 -In 4.36203 1.48819 7.31652 -0.000468 -0.007159 0.001913 -In 7.31652 4.36203 1.48819 0.001913 -0.000468 -0.007159 -In 4.36203 7.31652 1.48819 -0.000468 0.001913 -0.007159 -In 10.24308 4.37415 4.37415 -0.006082 -0.005855 -0.005855 -In 4.37415 10.24308 4.37415 -0.005855 -0.006082 -0.005855 -In 4.37415 4.37415 10.24308 -0.005855 -0.005855 -0.006082 -In 1.46774 1.46774 4.40546 0.005025 0.005025 0.004819 -In 1.46774 4.40546 1.46774 0.005025 0.004819 0.005025 -In 4.40546 1.46774 1.46774 0.004819 0.005025 0.005025 -In 4.39407 4.39407 4.39407 -0.001774 -0.001774 -0.001774 -P 10.3123 10.3123 10.3123 -0.001133 -0.001133 -0.001133 -P 11.60865 11.60865 8.97165 -0.006187 -0.006187 0.001881 -P 11.60865 8.97165 11.60865 -0.006187 0.001881 -0.006187 -P 8.97165 11.60865 11.60865 0.001881 -0.006187 -0.006187 -P 0.0321 8.76152 5.7988 0.001558 -0.005115 0.000989 -P 0.0321 5.7988 8.76152 0.001558 0.000989 -0.005115 -P 8.76152 0.0321 5.7988 -0.005115 0.001558 0.000989 -P 8.76152 5.7988 0.0321 -0.005115 0.000989 0.001558 -P 5.7988 0.0321 8.76152 0.000989 0.001558 -0.005115 -P 5.7988 8.76152 0.0321 0.000989 -0.005115 0.001558 -P 8.80379 5.84109 5.84109 -0.003799 0.000759 0.000759 -P 5.84109 8.80379 5.84109 0.000759 -0.003799 0.000759 -P 5.84109 5.84109 8.80379 0.000759 0.000759 -0.003799 -P 2.93765 8.78037 8.78037 0.002626 0.003186 0.003186 -P 8.78037 2.93765 8.78037 0.003186 0.002626 0.003186 -P 8.78037 8.78037 2.93765 0.003186 0.003186 0.002626 -P 2.94748 0.00634 0.00634 0.005598 -0.00116 -0.00116 -P 0.00634 2.94748 0.00634 -0.00116 0.005598 -0.00116 -P 0.00634 0.00634 2.94748 -0.00116 -0.00116 0.005598 -P 2.89477 11.69887 5.88655 -8.9e-5 -0.008266 0.004884 -P 11.69887 2.89477 5.88655 -0.008266 -8.9e-5 0.004884 -P 2.89477 5.88655 11.69887 -8.9e-5 0.004884 -0.008266 -P 11.69887 5.88655 2.89477 -0.008266 0.004884 -8.9e-5 -P 5.88655 2.89477 11.69887 0.004884 -8.9e-5 -0.008266 -P 5.88655 11.69887 2.89477 0.004884 -0.008266 -8.9e-5 -P 2.92518 5.85021 5.85021 -0.001831 -0.000462 -0.000462 -P 5.85021 2.92518 5.85021 -0.000462 -0.001831 -0.000462 -P 5.85021 5.85021 2.92518 -0.000462 -0.000462 -0.001831 -P 2.89725 2.89725 8.7962 0.002329 0.002329 0.00422 -P 2.89725 8.7962 2.89725 0.002329 0.00422 0.002329 -P 8.7962 2.89725 2.89725 0.00422 0.002329 0.002329 -P 2.92922 2.92922 2.92922 -0.001239 -0.001239 -0.001239 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96456163 stress="-8.07808 0.16419 0.16419 0.16419 -8.07808 0.16419 0.16419 0.16419 -8.07808" pbc="T T T" -In 8.86648 8.86648 8.86648 0.000791 0.000791 0.000791 -In 10.3189 7.29545 7.29545 -0.002487 -0.003973 -0.003973 -In 7.29545 10.3189 7.29545 -0.003973 -0.002487 -0.003973 -In 7.29545 7.29545 10.3189 -0.003973 -0.003973 -0.002487 -In 1.41756 10.19041 7.34326 -0.001057 0.000545 0.004863 -In 1.41756 7.34326 10.19041 -0.001057 0.004863 0.000545 -In 10.19041 1.41756 7.34326 0.000545 -0.001057 0.004863 -In 10.19041 7.34326 1.41756 0.000545 0.004863 -0.001057 -In 7.34326 1.41756 10.19041 0.004863 -0.001057 0.000545 -In 7.34326 10.19041 1.41756 0.004863 0.000545 -0.001057 -In 10.24542 10.24542 4.40137 -0.000355 -0.000355 0.001942 -In 10.24542 4.40137 10.24542 -0.000355 0.001942 -0.000355 -In 4.40137 10.24542 10.24542 0.001942 -0.000355 -0.000355 -In 7.30975 7.30975 4.40774 0.002492 0.002492 0.000987 -In 7.30975 4.40774 7.30975 0.002492 0.000987 0.002492 -In 4.40774 7.30975 7.30975 0.000987 0.002492 0.002492 -In 1.45964 1.45964 10.29506 0.00145 0.00145 0.001838 -In 1.45964 10.29506 1.45964 0.00145 0.001838 0.00145 -In 10.29506 1.45964 1.45964 0.001838 0.00145 0.00145 -In 1.4871 7.31705 4.36279 -0.002727 -0.000532 -0.004175 -In 1.4871 4.36279 7.31705 -0.002727 -0.004175 -0.000532 -In 7.31705 1.4871 4.36279 -0.000532 -0.002727 -0.004175 -In 4.36279 1.4871 7.31705 -0.004175 -0.002727 -0.000532 -In 7.31705 4.36279 1.4871 -0.000532 -0.004175 -0.002727 -In 4.36279 7.31705 1.4871 -0.004175 -0.000532 -0.002727 -In 10.2422 4.37332 4.37332 -0.004305 -0.002019 -0.002019 -In 4.37332 10.2422 4.37332 -0.002019 -0.004305 -0.002019 -In 4.37332 4.37332 10.2422 -0.002019 -0.002019 -0.004305 -In 1.46851 1.46851 4.40585 -0.000191 -0.000191 0.008968 -In 1.46851 4.40585 1.46851 -0.000191 0.008968 -0.000191 -In 4.40585 1.46851 1.46851 0.008968 -0.000191 -0.000191 -In 4.39396 4.39396 4.39396 0.000748 0.000748 0.000748 -P 10.31184 10.31184 10.31184 -0.001854 -0.001854 -0.001854 -P 11.60805 11.60805 8.97249 -0.00131 -0.00131 -0.000969 -P 11.60805 8.97249 11.60805 -0.00131 -0.000969 -0.00131 -P 8.97249 11.60805 11.60805 -0.000969 -0.00131 -0.00131 -P 0.03151 8.76141 5.79987 0.002909 -0.00133 0.003311 -P 0.03151 5.79987 8.76141 0.002909 0.003311 -0.00133 -P 8.76141 0.03151 5.79987 -0.00133 0.002909 0.003311 -P 8.76141 5.79987 0.03151 -0.00133 0.003311 0.002909 -P 5.79987 0.03151 8.76141 0.003311 0.002909 -0.00133 -P 5.79987 8.76141 0.03151 0.003311 -0.00133 0.002909 -P 8.80311 5.84081 5.84081 0.000189 -0.002533 -0.002533 -P 5.84081 8.80311 5.84081 -0.002533 0.000189 -0.002533 -P 5.84081 5.84081 8.80311 -0.002533 -0.002533 0.000189 -P 2.93836 8.78082 8.78082 0.000979 0.000448 0.000448 -P 8.78082 2.93836 8.78082 0.000448 0.000979 0.000448 -P 8.78082 8.78082 2.93836 0.000448 0.000448 0.000979 -P 2.94853 0.00635 0.00635 0.000165 0.002221 0.002221 -P 0.00635 2.94853 0.00635 0.002221 0.000165 0.002221 -P 0.00635 0.00635 2.94853 0.002221 0.002221 0.000165 -P 2.89499 11.69815 5.88678 -0.000793 -0.004364 0.003872 -P 11.69815 2.89499 5.88678 -0.004364 -0.000793 0.003872 -P 2.89499 5.88678 11.69815 -0.000793 0.003872 -0.004364 -P 11.69815 5.88678 2.89499 -0.004364 0.003872 -0.000793 -P 5.88678 2.89499 11.69815 0.003872 -0.000793 -0.004364 -P 5.88678 11.69815 2.89499 0.003872 -0.004364 -0.000793 -P 2.92484 5.8501 5.8501 -0.001573 0.001158 0.001158 -P 5.8501 2.92484 5.8501 0.001158 -0.001573 0.001158 -P 5.8501 5.8501 2.92484 0.001158 0.001158 -0.001573 -P 2.89673 2.89673 8.79595 0.000603 0.000603 -0.001812 -P 2.89673 8.79595 2.89673 0.000603 -0.001812 0.000603 -P 8.79595 2.89673 2.89673 -0.001812 0.000603 0.000603 -P 2.92934 2.92934 2.92934 -0.00064 -0.00064 -0.00064 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96463589 stress="-8.08193 0.1568 0.1568 0.1568 -8.08193 0.1568 0.1568 0.1568 -8.08193" pbc="T T T" -In 8.86632 8.86632 8.86632 0.002029 0.002029 0.002029 -In 10.31782 7.29528 7.29528 0.001592 -0.005072 -0.005072 -In 7.29528 10.31782 7.29528 -0.005072 0.001592 -0.005072 -In 7.29528 7.29528 10.31782 -0.005072 -0.005072 0.001592 -In 1.41759 10.19061 7.34387 -0.001989 -0.001451 0.002821 -In 1.41759 7.34387 10.19061 -0.001989 0.002821 -0.001451 -In 10.19061 1.41759 7.34387 -0.001451 -0.001989 0.002821 -In 10.19061 7.34387 1.41759 -0.001451 0.002821 -0.001989 -In 7.34387 1.41759 10.19061 0.002821 -0.001989 -0.001451 -In 7.34387 10.19061 1.41759 0.002821 -0.001451 -0.001989 -In 10.24547 10.24547 4.40174 0.000158 0.000158 0.003629 -In 10.24547 4.40174 10.24547 0.000158 0.003629 0.000158 -In 4.40174 10.24547 10.24547 0.003629 0.000158 0.000158 -In 7.30972 7.30972 4.40791 0.001625 0.001625 -0.002624 -In 7.30972 4.40791 7.30972 0.001625 -0.002624 0.001625 -In 4.40791 7.30972 7.30972 -0.002624 0.001625 0.001625 -In 1.45955 1.45955 10.29527 0.001532 0.001532 0.004012 -In 1.45955 10.29527 1.45955 0.001532 0.004012 0.001532 -In 10.29527 1.45955 1.45955 0.004012 0.001532 0.001532 -In 1.48648 7.31735 4.36323 -0.000602 -0.001756 -0.005991 -In 1.48648 4.36323 7.31735 -0.000602 -0.005991 -0.001756 -In 7.31735 1.48648 4.36323 -0.001756 -0.000602 -0.005991 -In 4.36323 1.48648 7.31735 -0.005991 -0.000602 -0.001756 -In 7.31735 4.36323 1.48648 -0.001756 -0.005991 -0.000602 -In 4.36323 7.31735 1.48648 -0.005991 -0.001756 -0.000602 -In 10.2417 4.37284 4.37284 -0.003608 -9.6e-5 -9.6e-5 -In 4.37284 10.2417 4.37284 -9.6e-5 -0.003608 -9.6e-5 -In 4.37284 4.37284 10.2417 -9.6e-5 -9.6e-5 -0.003608 -In 1.46894 1.46894 4.40608 -0.002979 -0.002979 0.011436 -In 1.46894 4.40608 1.46894 -0.002979 0.011436 -0.002979 -In 4.40608 1.46894 1.46894 0.011436 -0.002979 -0.002979 -In 4.39389 4.39389 4.39389 0.002057 0.002057 0.002057 -P 10.31157 10.31157 10.31157 -0.002295 -0.002295 -0.002295 -P 11.6077 11.6077 8.97297 0.001469 0.001469 -0.002636 -P 11.6077 8.97297 11.6077 0.001469 -0.002636 0.001469 -P 8.97297 11.6077 11.6077 -0.002636 0.001469 0.001469 -P 0.03118 8.76135 5.80048 0.003652 0.000803 0.004629 -P 0.03118 5.80048 8.76135 0.003652 0.004629 0.000803 -P 8.76135 0.03118 5.80048 0.000803 0.003652 0.004629 -P 8.76135 5.80048 0.03118 0.000803 0.004629 0.003652 -P 5.80048 0.03118 8.76135 0.004629 0.003652 0.000803 -P 5.80048 8.76135 0.03118 0.004629 0.000803 0.003652 -P 8.80273 5.84065 5.84065 0.002433 -0.004417 -0.004417 -P 5.84065 8.80273 5.84065 -0.004417 0.002433 -0.004417 -P 5.84065 5.84065 8.80273 -0.004417 -0.004417 0.002433 -P 2.93876 8.78108 8.78108 5.1e-5 -0.001109 -0.001109 -P 8.78108 2.93876 8.78108 -0.001109 5.1e-5 -0.001109 -P 8.78108 8.78108 2.93876 -0.001109 -0.001109 5.1e-5 -P 2.94913 0.00636 0.00636 -0.002914 0.00413 0.00413 -P 0.00636 2.94913 0.00636 0.00413 -0.002914 0.00413 -P 0.00636 0.00636 2.94913 0.00413 0.00413 -0.002914 -P 2.89511 11.69773 5.8869 -0.001205 -0.002152 0.003301 -P 11.69773 2.89511 5.8869 -0.002152 -0.001205 0.003301 -P 2.89511 5.8869 11.69773 -0.001205 0.003301 -0.002152 -P 11.69773 5.8869 2.89511 -0.002152 0.003301 -0.001205 -P 5.8869 2.89511 11.69773 0.003301 -0.001205 -0.002152 -P 5.8869 11.69773 2.89511 0.003301 -0.002152 -0.001205 -P 2.92464 5.85004 5.85004 -0.001462 0.002049 0.002049 -P 5.85004 2.92464 5.85004 0.002049 -0.001462 0.002049 -P 5.85004 5.85004 2.92464 0.002049 0.002049 -0.001462 -P 2.89644 2.89644 8.7958 -0.00042 -0.00042 -0.005264 -P 2.89644 8.7958 2.89644 -0.00042 -0.005264 -0.00042 -P 8.7958 2.89644 2.89644 -0.005264 -0.00042 -0.00042 -P 2.9294 2.9294 2.9294 -0.000297 -0.000297 -0.000297 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472868 stress="-8.08598 0.1802 0.1802 0.1802 -8.08598 0.1802 0.1802 0.1802 -8.08598" pbc="T T T" -In 8.8664 8.8664 8.8664 -0.003806 -0.003806 -0.003806 -In 10.31699 7.29452 7.29452 0.002141 -0.001156 -0.001156 -In 7.29452 10.31699 7.29452 -0.001156 0.002141 -0.001156 -In 7.29452 7.29452 10.31699 -0.001156 -0.001156 0.002141 -In 1.41739 10.19063 7.34479 -0.00047 -0.001545 0.001378 -In 1.41739 7.34479 10.19063 -0.00047 0.001378 -0.001545 -In 10.19063 1.41739 7.34479 -0.001545 -0.00047 0.001378 -In 10.19063 7.34479 1.41739 -0.001545 0.001378 -0.00047 -In 7.34479 1.41739 10.19063 0.001378 -0.00047 -0.001545 -In 7.34479 10.19063 1.41739 0.001378 -0.001545 -0.00047 -In 10.24554 10.24554 4.40251 0.002526 0.002526 0.001868 -In 10.24554 4.40251 10.24554 0.002526 0.001868 0.002526 -In 4.40251 10.24554 10.24554 0.001868 0.002526 0.002526 -In 7.30989 7.30989 4.40777 -0.000974 -0.000974 -0.003861 -In 7.30989 4.40777 7.30989 -0.000974 -0.003861 -0.000974 -In 4.40777 7.30989 7.30989 -0.003861 -0.000974 -0.000974 -In 1.45964 1.45964 10.29594 0.001635 0.001635 0.0005 -In 1.45964 10.29594 1.45964 0.001635 0.0005 0.001635 -In 10.29594 1.45964 1.45964 0.0005 0.001635 0.001635 -In 1.48582 7.31743 4.36294 0.000626 -0.002123 0.000196 -In 1.48582 4.36294 7.31743 0.000626 0.000196 -0.002123 -In 7.31743 1.48582 4.36294 -0.002123 0.000626 0.000196 -In 4.36294 1.48582 7.31743 0.000196 0.000626 -0.002123 -In 7.31743 4.36294 1.48582 -0.002123 0.000196 0.000626 -In 4.36294 7.31743 1.48582 0.000196 -0.002123 0.000626 -In 10.2408 4.37238 4.37238 0.002516 -0.001717 -0.001717 -In 4.37238 10.2408 4.37238 -0.001717 0.002516 -0.001717 -In 4.37238 4.37238 10.2408 -0.001717 -0.001717 0.002516 -In 1.46901 1.46901 4.40764 -0.000619 -0.000619 0.003512 -In 1.46901 4.40764 1.46901 -0.000619 0.003512 -0.000619 -In 4.40764 1.46901 1.46901 0.003512 -0.000619 -0.000619 -In 4.39407 4.39407 4.39407 0.001495 0.001495 0.001495 -P 10.31105 10.31105 10.31105 0.001725 0.001725 0.001725 -P 11.60755 11.60755 8.97312 0.003034 0.003034 0.001212 -P 11.60755 8.97312 11.60755 0.003034 0.001212 0.003034 -P 8.97312 11.60755 11.60755 0.001212 0.003034 0.003034 -P 0.03129 8.76139 5.80161 0.002764 -9.5e-5 -0.001861 -P 0.03129 5.80161 8.76139 0.002764 -0.001861 -9.5e-5 -P 8.76139 0.03129 5.80161 -9.5e-5 0.002764 -0.001861 -P 8.76139 5.80161 0.03129 -9.5e-5 -0.001861 0.002764 -P 5.80161 0.03129 8.76139 -0.001861 0.002764 -9.5e-5 -P 5.80161 8.76139 0.03129 -0.001861 -9.5e-5 0.002764 -P 8.80265 5.83997 5.83997 -0.001767 -0.001333 -0.001333 -P 5.83997 8.80265 5.83997 -0.001333 -0.001767 -0.001333 -P 5.83997 5.83997 8.80265 -0.001333 -0.001333 -0.001767 -P 2.93915 8.78119 8.78119 0.000489 0.001538 0.001538 -P 8.78119 2.93915 8.78119 0.001538 0.000489 0.001538 -P 8.78119 8.78119 2.93915 0.001538 0.001538 0.000489 -P 2.94935 0.00685 0.00685 0.002867 0.000747 0.000747 -P 0.00685 2.94935 0.00685 0.000747 0.002867 0.000747 -P 0.00685 0.00685 2.94935 0.000747 0.000747 0.002867 -P 2.89509 11.69709 5.88741 -0.000532 -0.004221 0.000754 -P 11.69709 2.89509 5.88741 -0.004221 -0.000532 0.000754 -P 2.89509 5.88741 11.69709 -0.000532 0.000754 -0.004221 -P 11.69709 5.88741 2.89509 -0.004221 0.000754 -0.000532 -P 5.88741 2.89509 11.69709 0.000754 -0.000532 -0.004221 -P 5.88741 11.69709 2.89509 0.000754 -0.004221 -0.000532 -P 2.92428 5.85022 5.85022 -0.001848 0.000819 0.000819 -P 5.85022 2.92428 5.85022 0.000819 -0.001848 0.000819 -P 5.85022 5.85022 2.92428 0.000819 0.000819 -0.001848 -P 2.89611 2.89611 8.79504 -0.002458 -0.002458 -0.000396 -P 2.89611 8.79504 2.89611 -0.002458 -0.000396 -0.002458 -P 8.79504 2.89611 2.89611 -0.000396 -0.002458 -0.002458 -P 2.92943 2.92943 2.92943 -0.000476 -0.000476 -0.000476 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96472371 stress="-8.08674 0.18572 0.18572 0.18572 -8.08674 0.18572 0.18572 0.18572 -8.08674" pbc="T T T" -In 8.86643 8.86643 8.86643 -0.00537 -0.00537 -0.00537 -In 10.31676 7.29432 7.29432 0.001883 -0.000407 -0.000407 -In 7.29432 10.31676 7.29432 -0.000407 0.001883 -0.000407 -In 7.29432 7.29432 10.31676 -0.000407 -0.000407 0.001883 -In 1.41733 10.19063 7.34504 -0.000154 -0.001535 0.001441 -In 1.41733 7.34504 10.19063 -0.000154 0.001441 -0.001535 -In 10.19063 1.41733 7.34504 -0.001535 -0.000154 0.001441 -In 10.19063 7.34504 1.41733 -0.001535 0.001441 -0.000154 -In 7.34504 1.41733 10.19063 0.001441 -0.000154 -0.001535 -In 7.34504 10.19063 1.41733 0.001441 -0.001535 -0.000154 -In 10.24556 10.24556 4.40272 0.003209 0.003209 0.001909 -In 10.24556 4.40272 10.24556 0.003209 0.001909 0.003209 -In 4.40272 10.24556 10.24556 0.001909 0.003209 0.003209 -In 7.30994 7.30994 4.40773 -0.001555 -0.001555 -0.004239 -In 7.30994 4.40773 7.30994 -0.001555 -0.004239 -0.001555 -In 4.40773 7.30994 7.30994 -0.004239 -0.001555 -0.001555 -In 1.45966 1.45966 10.29612 0.001709 0.001709 -3.0e-6 -In 1.45966 10.29612 1.45966 0.001709 -3.0e-6 0.001709 -In 10.29612 1.45966 1.45966 -3.0e-6 0.001709 0.001709 -In 1.48564 7.31745 4.36286 0.00052 -0.002137 0.001738 -In 1.48564 4.36286 7.31745 0.00052 0.001738 -0.002137 -In 7.31745 1.48564 4.36286 -0.002137 0.00052 0.001738 -In 4.36286 1.48564 7.31745 0.001738 0.00052 -0.002137 -In 7.31745 4.36286 1.48564 -0.002137 0.001738 0.00052 -In 4.36286 7.31745 1.48564 0.001738 -0.002137 0.00052 -In 10.24055 4.37226 4.37226 0.003641 -0.002452 -0.002452 -In 4.37226 10.24055 4.37226 -0.002452 0.003641 -0.002452 -In 4.37226 4.37226 10.24055 -0.002452 -0.002452 0.003641 -In 1.46902 1.46902 4.40807 8.0e-5 8.0e-5 0.002096 -In 1.46902 4.40807 1.46902 8.0e-5 0.002096 8.0e-5 -In 4.40807 1.46902 1.46902 0.002096 8.0e-5 8.0e-5 -In 4.39412 4.39412 4.39412 0.001335 0.001335 0.001335 -P 10.31091 10.31091 10.31091 0.002789 0.002789 0.002789 -P 11.60751 11.60751 8.97315 0.003447 0.003447 0.002243 -P 11.60751 8.97315 11.60751 0.003447 0.002243 0.003447 -P 8.97315 11.60751 11.60751 0.002243 0.003447 0.003447 -P 0.03132 8.7614 5.80192 0.002514 -0.000335 -0.003603 -P 0.03132 5.80192 8.7614 0.002514 -0.003603 -0.000335 -P 8.7614 0.03132 5.80192 -0.000335 0.002514 -0.003603 -P 8.7614 5.80192 0.03132 -0.000335 -0.003603 0.002514 -P 5.80192 0.03132 8.7614 -0.003603 0.002514 -0.000335 -P 5.80192 8.7614 0.03132 -0.003603 -0.000335 0.002514 -P 8.80263 5.83979 5.83979 -0.002879 -0.000503 -0.000503 -P 5.83979 8.80263 5.83979 -0.000503 -0.002879 -0.000503 -P 5.83979 5.83979 8.80263 -0.000503 -0.000503 -0.002879 -P 2.93925 8.78122 8.78122 0.000608 0.002253 0.002253 -P 8.78122 2.93925 8.78122 0.002253 0.000608 0.002253 -P 8.78122 8.78122 2.93925 0.002253 0.002253 0.000608 -P 2.94941 0.00698 0.00698 0.00443 -0.000141 -0.000141 -P 0.00698 2.94941 0.00698 -0.000141 0.00443 -0.000141 -P 0.00698 0.00698 2.94941 -0.000141 -0.000141 0.00443 -P 2.89508 11.69691 5.88755 -0.000368 -0.004759 9.6e-5 -P 11.69691 2.89508 5.88755 -0.004759 -0.000368 9.6e-5 -P 2.89508 5.88755 11.69691 -0.000368 9.6e-5 -0.004759 -P 11.69691 5.88755 2.89508 -0.004759 9.6e-5 -0.000368 -P 5.88755 2.89508 11.69691 9.6e-5 -0.000368 -0.004759 -P 5.88755 11.69691 2.89508 9.6e-5 -0.004759 -0.000368 -P 2.92419 5.85027 5.85027 -0.001948 0.000488 0.000488 -P 5.85027 2.92419 5.85027 0.000488 -0.001948 0.000488 -P 5.85027 5.85027 2.92419 0.000488 0.000488 -0.001948 -P 2.89602 2.89602 8.79484 -0.003008 -0.003008 0.000917 -P 2.89602 8.79484 2.89602 -0.003008 0.000917 -0.003008 -P 8.79484 2.89602 2.89602 0.000917 -0.003008 -0.003008 -P 2.92944 2.92944 2.92944 -0.00049 -0.00049 -0.00049 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96479369 stress="-8.09179 0.17468 0.17468 0.17468 -8.09179 0.17468 0.17468 0.17468 -8.09179" pbc="T T T" -In 8.8658 8.8658 8.8658 -0.001669 -0.001669 -0.001669 -In 10.31656 7.29387 7.29387 0.002892 -0.000231 -0.000231 -In 7.29387 10.31656 7.29387 -0.000231 0.002892 -0.000231 -In 7.29387 7.29387 10.31656 -0.000231 -0.000231 0.002892 -In 1.41721 10.19045 7.3457 -0.000235 -0.001633 0.000809 -In 1.41721 7.3457 10.19045 -0.000235 0.000809 -0.001633 -In 10.19045 1.41721 7.3457 -0.001633 -0.000235 0.000809 -In 10.19045 7.3457 1.41721 -0.001633 0.000809 -0.000235 -In 7.3457 1.41721 10.19045 0.000809 -0.000235 -0.001633 -In 7.3457 10.19045 1.41721 0.000809 -0.001633 -0.000235 -In 10.24599 10.24599 4.40336 0.001376 0.001376 0.000601 -In 10.24599 4.40336 10.24599 0.001376 0.000601 0.001376 -In 4.40336 10.24599 10.24599 0.000601 0.001376 0.001376 -In 7.30983 7.30983 4.40713 -0.00013 -0.00013 -0.001567 -In 7.30983 4.40713 7.30983 -0.00013 -0.001567 -0.00013 -In 4.40713 7.30983 7.30983 -0.001567 -0.00013 -0.00013 -In 1.45992 1.45992 10.29647 0.00065 0.00065 0.002937 -In 1.45992 10.29647 1.45992 0.00065 0.002937 0.00065 -In 10.29647 1.45992 1.45992 0.002937 0.00065 0.00065 -In 1.48536 7.31722 4.36292 0.000325 -0.001467 -0.001106 -In 1.48536 4.36292 7.31722 0.000325 -0.001106 -0.001467 -In 7.31722 1.48536 4.36292 -0.001467 0.000325 -0.001106 -In 4.36292 1.48536 7.31722 -0.001106 0.000325 -0.001467 -In 7.31722 4.36292 1.48536 -0.001467 -0.001106 0.000325 -In 4.36292 7.31722 1.48536 -0.001106 -0.001467 0.000325 -In 10.24053 4.37171 4.37171 -0.000557 -0.001286 -0.001286 -In 4.37171 10.24053 4.37171 -0.001286 -0.000557 -0.001286 -In 4.37171 4.37171 10.24053 -0.001286 -0.001286 -0.000557 -In 1.46907 1.46907 4.40915 0.001776 0.001776 -0.000819 -In 1.46907 4.40915 1.46907 0.001776 -0.000819 0.001776 -In 4.40915 1.46907 1.46907 -0.000819 0.001776 0.001776 -In 4.39438 4.39438 4.39438 -0.000626 -0.000626 -0.000626 -P 10.31099 10.31099 10.31099 -0.000167 -0.000167 -0.000167 -P 11.60786 11.60786 8.97351 0.001245 0.001245 0.002862 -P 11.60786 8.97351 11.60786 0.001245 0.002862 0.001245 -P 8.97351 11.60786 11.60786 0.002862 0.001245 0.001245 -P 0.03169 8.76138 5.80206 -0.000232 -0.000336 -0.001613 -P 0.03169 5.80206 8.76138 -0.000232 -0.001613 -0.000336 -P 8.76138 0.03169 5.80206 -0.000336 -0.000232 -0.001613 -P 8.76138 5.80206 0.03169 -0.000336 -0.001613 -0.000232 -P 5.80206 0.03169 8.76138 -0.001613 -0.000232 -0.000336 -P 5.80206 8.76138 0.03169 -0.001613 -0.000336 -0.000232 -P 8.80223 5.83937 5.83937 -0.001451 -0.001431 -0.001431 -P 5.83937 8.80223 5.83937 -0.001431 -0.001451 -0.001431 -P 5.83937 5.83937 8.80223 -0.001431 -0.001431 -0.001451 -P 2.93953 8.78156 8.78156 0.002449 0.00287 0.00287 -P 8.78156 2.93953 8.78156 0.00287 0.002449 0.00287 -P 8.78156 8.78156 2.93953 0.00287 0.00287 0.002449 -P 2.95008 0.00723 0.00723 0.00092 0.000425 0.000425 -P 0.00723 2.95008 0.00723 0.000425 0.00092 0.000425 -P 0.00723 0.00723 2.95008 0.000425 0.000425 0.00092 -P 2.89502 11.69598 5.88783 4.3e-5 5.4e-5 -1.2e-5 -P 11.69598 2.89502 5.88783 5.4e-5 4.3e-5 -1.2e-5 -P 2.89502 5.88783 11.69598 4.3e-5 -1.2e-5 5.4e-5 -P 11.69598 5.88783 2.89502 5.4e-5 -1.2e-5 4.3e-5 -P 5.88783 2.89502 11.69598 -1.2e-5 4.3e-5 5.4e-5 -P 5.88783 11.69598 2.89502 -1.2e-5 5.4e-5 4.3e-5 -P 2.92376 5.85043 5.85043 -7.6e-5 -0.002259 -0.002259 -P 5.85043 2.92376 5.85043 -0.002259 -7.6e-5 -0.002259 -P 5.85043 5.85043 2.92376 -0.002259 -0.002259 -7.6e-5 -P 2.89547 2.89547 8.79456 -4.1e-5 -4.1e-5 -0.001677 -P 2.89547 8.79456 2.89547 -4.1e-5 -0.001677 -4.1e-5 -P 8.79456 2.89547 2.89547 -0.001677 -4.1e-5 -4.1e-5 -P 2.9294 2.9294 2.9294 0.000828 0.000828 0.000828 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96479517 stress="-8.09204 0.17023 0.17023 0.17023 -8.09204 0.17023 0.17023 0.17023 -8.09204" pbc="T T T" -In 8.86552 8.86552 8.86552 0.000146 0.000146 0.000146 -In 10.31647 7.29367 7.29367 0.00325 -0.000144 -0.000144 -In 7.29367 10.31647 7.29367 -0.000144 0.00325 -0.000144 -In 7.29367 7.29367 10.31647 -0.000144 -0.000144 0.00325 -In 1.41715 10.19037 7.346 -0.000281 -0.001629 0.000512 -In 1.41715 7.346 10.19037 -0.000281 0.000512 -0.001629 -In 10.19037 1.41715 7.346 -0.001629 -0.000281 0.000512 -In 10.19037 7.346 1.41715 -0.001629 0.000512 -0.000281 -In 7.346 1.41715 10.19037 0.000512 -0.000281 -0.001629 -In 7.346 10.19037 1.41715 0.000512 -0.001629 -0.000281 -In 10.24619 10.24619 4.40365 0.000475 0.000475 8.0e-6 -In 10.24619 4.40365 10.24619 0.000475 8.0e-6 0.000475 -In 4.40365 10.24619 10.24619 8.0e-6 0.000475 0.000475 -In 7.30978 7.30978 4.40686 0.000573 0.000573 -0.000232 -In 7.30978 4.40686 7.30978 0.000573 -0.000232 0.000573 -In 4.40686 7.30978 7.30978 -0.000232 0.000573 0.000573 -In 1.46004 1.46004 10.29663 0.000117 0.000117 0.004265 -In 1.46004 10.29663 1.46004 0.000117 0.004265 0.000117 -In 10.29663 1.46004 1.46004 0.004265 0.000117 0.000117 -In 1.48524 7.31712 4.36295 0.000217 -0.00109 -0.002451 -In 1.48524 4.36295 7.31712 0.000217 -0.002451 -0.00109 -In 7.31712 1.48524 4.36295 -0.00109 0.000217 -0.002451 -In 4.36295 1.48524 7.31712 -0.002451 0.000217 -0.00109 -In 7.31712 4.36295 1.48524 -0.00109 -0.002451 0.000217 -In 4.36295 7.31712 1.48524 -0.002451 -0.00109 0.000217 -In 10.24052 4.37146 4.37146 -0.002568 -0.000692 -0.000692 -In 4.37146 10.24052 4.37146 -0.000692 -0.002568 -0.000692 -In 4.37146 4.37146 10.24052 -0.000692 -0.000692 -0.002568 -In 1.46908 1.46908 4.40963 0.002543 0.002543 -0.002147 -In 1.46908 4.40963 1.46908 0.002543 -0.002147 0.002543 -In 4.40963 1.46908 1.46908 -0.002147 0.002543 0.002543 -In 4.3945 4.3945 4.3945 -0.001601 -0.001601 -0.001601 -P 10.31102 10.31102 10.31102 -0.001477 -0.001477 -0.001477 -P 11.60801 11.60801 8.97367 0.000247 0.000247 0.003122 -P 11.60801 8.97367 11.60801 0.000247 0.003122 0.000247 -P 8.97367 11.60801 11.60801 0.003122 0.000247 0.000247 -P 0.03186 8.76137 5.80212 -0.001467 -0.000339 -0.000727 -P 0.03186 5.80212 8.76137 -0.001467 -0.000727 -0.000339 -P 8.76137 0.03186 5.80212 -0.000339 -0.001467 -0.000727 -P 8.76137 5.80212 0.03186 -0.000339 -0.000727 -0.001467 -P 5.80212 0.03186 8.76137 -0.000727 -0.001467 -0.000339 -P 5.80212 8.76137 0.03186 -0.000727 -0.000339 -0.001467 -P 8.80205 5.83918 5.83918 -0.00079 -0.001849 -0.001849 -P 5.83918 8.80205 5.83918 -0.001849 -0.00079 -0.001849 -P 5.83918 5.83918 8.80205 -0.001849 -0.001849 -0.00079 -P 2.93966 8.78172 8.78172 0.0032 0.00312 0.00312 -P 8.78172 2.93966 8.78172 0.00312 0.0032 0.00312 -P 8.78172 8.78172 2.93966 0.00312 0.00312 0.0032 -P 2.95038 0.00733 0.00733 -0.000631 0.000668 0.000668 -P 0.00733 2.95038 0.00733 0.000668 -0.000631 0.000668 -P 0.00733 0.00733 2.95038 0.000668 0.000668 -0.000631 -P 2.89499 11.69557 5.88795 0.000218 0.002242 -7.0e-5 -P 11.69557 2.89499 5.88795 0.002242 0.000218 -7.0e-5 -P 2.89499 5.88795 11.69557 0.000218 -7.0e-5 0.002242 -P 11.69557 5.88795 2.89499 0.002242 -7.0e-5 0.000218 -P 5.88795 2.89499 11.69557 -7.0e-5 0.000218 0.002242 -P 5.88795 11.69557 2.89499 -7.0e-5 0.002242 0.000218 -P 2.92356 5.8505 5.8505 0.000771 -0.003469 -0.003469 -P 5.8505 2.92356 5.8505 -0.003469 0.000771 -0.003469 -P 5.8505 5.8505 2.92356 -0.003469 -0.003469 0.000771 -P 2.89523 2.89523 8.79443 0.001285 0.001285 -0.002786 -P 2.89523 8.79443 2.89523 0.001285 -0.002786 0.001285 -P 8.79443 2.89523 2.89523 -0.002786 0.001285 0.001285 -P 2.92938 2.92938 2.92938 0.001447 0.001447 0.001447 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.94896378 stress="-8.08378 0.08346 0.08346 0.08346 -8.08378 0.08346 0.08346 0.08346 -8.08378" pbc="T T T" -In 8.85675 8.85675 8.85675 0.087064 0.087064 0.087064 -In 10.32673 7.30814 7.30814 0.062419 -0.081035 -0.081035 -In 7.30814 10.32673 7.30814 -0.081035 0.062419 -0.081035 -In 7.30814 7.30814 10.32673 -0.081035 -0.081035 0.062419 -In 1.40738 10.18048 7.34486 0.002764 0.027288 -0.00105 -In 1.40738 7.34486 10.18048 0.002764 -0.00105 0.027288 -In 10.18048 1.40738 7.34486 0.027288 0.002764 -0.00105 -In 10.18048 7.34486 1.40738 0.027288 -0.00105 0.002764 -In 7.34486 1.40738 10.18048 -0.00105 0.002764 0.027288 -In 7.34486 10.18048 1.40738 -0.00105 0.027288 0.002764 -In 10.24453 10.24453 4.39741 -0.000782 -0.000782 0.039157 -In 10.24453 4.39741 10.24453 -0.000782 0.039157 -0.000782 -In 4.39741 10.24453 10.24453 0.039157 -0.000782 -0.000782 -In 7.31718 7.31718 4.41667 -0.029939 -0.029939 -0.029172 -In 7.31718 4.41667 7.31718 -0.029939 -0.029172 -0.029939 -In 4.41667 7.31718 7.31718 -0.029172 -0.029939 -0.029939 -In 1.46288 1.46288 10.29301 -0.020663 -0.020663 -0.016612 -In 1.46288 10.29301 1.46288 -0.020663 -0.016612 -0.020663 -In 10.29301 1.46288 1.46288 -0.016612 -0.020663 -0.020663 -In 1.49667 7.31031 4.35521 -0.04773 -0.002916 0.025944 -In 1.49667 4.35521 7.31031 -0.04773 0.025944 -0.002916 -In 7.31031 1.49667 4.35521 -0.002916 -0.04773 0.025944 -In 4.35521 1.49667 7.31031 0.025944 -0.04773 -0.002916 -In 7.31031 4.35521 1.49667 -0.002916 0.025944 -0.04773 -In 4.35521 7.31031 1.49667 0.025944 -0.002916 -0.04773 -In 10.24155 4.38496 4.38496 0.052817 -0.01819 -0.01819 -In 4.38496 10.24155 4.38496 -0.01819 0.052817 -0.01819 -In 4.38496 4.38496 10.24155 -0.01819 -0.01819 0.052817 -In 1.46156 1.46156 4.40299 0.037048 0.037048 0.034381 -In 1.46156 4.40299 1.46156 0.037048 0.034381 0.037048 -In 4.40299 1.46156 1.46156 0.034381 0.037048 0.037048 -In 4.3928 4.3928 4.3928 -0.009427 -0.009427 -0.009427 -P 10.30301 10.30301 10.30301 0.048746 0.048746 0.048746 -P 11.60428 11.60428 8.97343 -0.003203 -0.003203 -0.002509 -P 11.60428 8.97343 11.60428 -0.003203 -0.002509 -0.003203 -P 8.97343 11.60428 11.60428 -0.002509 -0.003203 -0.003203 -P 0.03287 8.7536 5.79149 0.003463 0.020453 -0.000956 -P 0.03287 5.79149 8.7536 0.003463 -0.000956 0.020453 -P 8.7536 0.03287 5.79149 0.020453 0.003463 -0.000956 -P 8.7536 5.79149 0.03287 0.020453 -0.000956 0.003463 -P 5.79149 0.03287 8.7536 -0.000956 0.003463 0.020453 -P 5.79149 8.7536 0.03287 -0.000956 0.020453 0.003463 -P 8.80938 5.85651 5.85651 -0.006411 -0.049508 -0.049508 -P 5.85651 8.80938 5.85651 -0.049508 -0.006411 -0.049508 -P 5.85651 5.85651 8.80938 -0.049508 -0.049508 -0.006411 -P 2.93591 8.78167 8.78167 -0.004525 -0.01395 -0.01395 -P 8.78167 2.93591 8.78167 -0.01395 -0.004525 -0.01395 -P 8.78167 8.78167 2.93591 -0.01395 -0.01395 -0.004525 -P 2.94621 0.00389 0.00389 -0.021165 -0.003754 -0.003754 -P 0.00389 2.94621 0.00389 -0.003754 -0.021165 -0.003754 -P 0.00389 0.00389 2.94621 -0.003754 -0.003754 -0.021165 -P 2.88226 11.6967 5.89762 0.068675 -0.022662 -0.07697 -P 11.6967 2.88226 5.89762 -0.022662 0.068675 -0.07697 -P 2.88226 5.89762 11.6967 0.068675 -0.07697 -0.022662 -P 11.6967 5.89762 2.88226 -0.022662 -0.07697 0.068675 -P 5.89762 2.88226 11.6967 -0.07697 0.068675 -0.022662 -P 5.89762 11.6967 2.88226 -0.07697 -0.022662 0.068675 -P 2.93217 5.85039 5.85039 0.003324 0.030673 0.030673 -P 5.85039 2.93217 5.85039 0.030673 0.003324 0.030673 -P 5.85039 5.85039 2.93217 0.030673 0.030673 0.003324 -P 2.90264 2.90264 8.79646 0.012507 0.012507 0.060373 -P 2.90264 8.79646 2.90264 0.012507 0.060373 0.012507 -P 8.79646 2.90264 2.90264 0.060373 0.012507 0.012507 -P 2.92707 2.92707 2.92707 -0.009472 -0.009472 -0.009472 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95465005 stress="-8.1362 0.13417 0.13417 0.13417 -8.1362 0.13417 0.13417 0.13417 -8.1362" pbc="T T T" -In 8.86298 8.86298 8.86298 -0.006038 -0.006038 -0.006038 -In 10.33269 7.30257 7.30257 -0.029617 -0.004479 -0.004479 -In 7.30257 10.33269 7.30257 -0.004479 -0.029617 -0.004479 -In 7.30257 7.30257 10.33269 -0.004479 -0.004479 -0.029617 -In 1.40736 10.18097 7.34481 0.004226 0.028661 -3.9e-5 -In 1.40736 7.34481 10.18097 0.004226 -3.9e-5 0.028661 -In 10.18097 1.40736 7.34481 0.028661 0.004226 -3.9e-5 -In 10.18097 7.34481 1.40736 0.028661 -3.9e-5 0.004226 -In 7.34481 1.40736 10.18097 -3.9e-5 0.004226 0.028661 -In 7.34481 10.18097 1.40736 -3.9e-5 0.028661 0.004226 -In 10.24481 10.24481 4.39971 -0.006762 -0.006762 0.006954 -In 10.24481 4.39971 10.24481 -0.006762 0.006954 -0.006762 -In 4.39971 10.24481 10.24481 0.006954 -0.006762 -0.006762 -In 7.31524 7.31524 4.41539 -0.001163 -0.001163 -0.013548 -In 7.31524 4.41539 7.31524 -0.001163 -0.013548 -0.001163 -In 4.41539 7.31524 7.31524 -0.013548 -0.001163 -0.001163 -In 1.46288 1.46288 10.29282 -0.029158 -0.029158 -0.019254 -In 1.46288 10.29282 1.46288 -0.029158 -0.019254 -0.029158 -In 10.29282 1.46288 1.46288 -0.019254 -0.029158 -0.029158 -In 1.49405 7.30834 4.35772 -0.013917 0.035159 -0.014346 -In 1.49405 4.35772 7.30834 -0.013917 -0.014346 0.035159 -In 7.30834 1.49405 4.35772 0.035159 -0.013917 -0.014346 -In 4.35772 1.49405 7.30834 -0.014346 -0.013917 0.035159 -In 7.30834 4.35772 1.49405 0.035159 -0.014346 -0.013917 -In 4.35772 7.30834 1.49405 -0.014346 0.035159 -0.013917 -In 10.2442 4.3841 4.3841 0.018671 -0.007833 -0.007833 -In 4.3841 10.2442 4.3841 -0.007833 0.018671 -0.007833 -In 4.3841 4.3841 10.2442 -0.007833 -0.007833 0.018671 -In 1.46408 1.46408 4.4054 0.001127 0.001127 0.000152 -In 1.46408 4.4054 1.46408 0.001127 0.000152 0.001127 -In 4.4054 1.46408 1.46408 0.000152 0.001127 0.001127 -In 4.39261 4.39261 4.39261 -0.009267 -0.009267 -0.009267 -P 10.30336 10.30336 10.30336 0.063531 0.063531 0.063531 -P 11.60351 11.60351 8.97392 0.011691 0.011691 -0.014463 -P 11.60351 8.97392 11.60351 0.011691 -0.014463 0.011691 -P 8.97392 11.60351 11.60351 -0.014463 0.011691 0.011691 -P 0.0321 8.7534 5.79179 0.020618 0.033188 -0.007202 -P 0.0321 5.79179 8.7534 0.020618 -0.007202 0.033188 -P 8.7534 0.0321 5.79179 0.033188 0.020618 -0.007202 -P 8.7534 5.79179 0.0321 0.033188 -0.007202 0.020618 -P 5.79179 0.0321 8.7534 -0.007202 0.020618 0.033188 -P 5.79179 8.7534 0.0321 -0.007202 0.033188 0.020618 -P 8.80934 5.85634 5.85634 -0.008528 -0.065267 -0.065267 -P 5.85634 8.80934 5.85634 -0.065267 -0.008528 -0.065267 -P 5.85634 5.85634 8.80934 -0.065267 -0.065267 -0.008528 -P 2.93488 8.7813 8.7813 0.014849 -0.011943 -0.011943 -P 8.7813 2.93488 8.7813 -0.011943 0.014849 -0.011943 -P 8.7813 8.7813 2.93488 -0.011943 -0.011943 0.014849 -P 2.94339 0.00263 0.00263 0.027712 0.019281 0.019281 -P 0.00263 2.94339 0.00263 0.019281 0.027712 0.019281 -P 0.00263 0.00263 2.94339 0.019281 0.019281 0.027712 -P 2.88458 11.69586 5.89471 0.047587 -0.01378 -0.047062 -P 11.69586 2.88458 5.89471 -0.01378 0.047587 -0.047062 -P 2.88458 5.89471 11.69586 0.047587 -0.047062 -0.01378 -P 11.69586 5.89471 2.88458 -0.01378 -0.047062 0.047587 -P 5.89471 2.88458 11.69586 -0.047062 0.047587 -0.01378 -P 5.89471 11.69586 2.88458 -0.047062 -0.01378 0.047587 -P 2.9323 5.85236 5.85236 0.001064 0.001645 0.001645 -P 5.85236 2.9323 5.85236 0.001645 0.001064 0.001645 -P 5.85236 5.85236 2.9323 0.001645 0.001645 0.001064 -P 2.90289 2.90289 8.80198 0.012265 0.012265 -0.027447 -P 2.90289 8.80198 2.90289 0.012265 -0.027447 0.012265 -P 8.80198 2.90289 2.90289 -0.027447 0.012265 0.012265 -P 2.92592 2.92592 2.92592 0.010235 0.010235 0.010235 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95871976 stress="-8.1395 0.13572 0.13572 0.13572 -8.1395 0.13572 0.13572 0.13572 -8.1395" pbc="T T T" -In 8.86341 8.86341 8.86341 0.004976 0.004976 0.004976 -In 10.33187 7.30167 7.30167 -0.026255 -0.009051 -0.009051 -In 7.30167 10.33187 7.30167 -0.009051 -0.026255 -0.009051 -In 7.30167 7.30167 10.33187 -0.009051 -0.009051 -0.026255 -In 1.40758 10.18252 7.3448 0.019397 0.020519 -0.00597 -In 1.40758 7.3448 10.18252 0.019397 -0.00597 0.020519 -In 10.18252 1.40758 7.3448 0.020519 0.019397 -0.00597 -In 10.18252 7.3448 1.40758 0.020519 -0.00597 0.019397 -In 7.3448 1.40758 10.18252 -0.00597 0.019397 0.020519 -In 7.3448 10.18252 1.40758 -0.00597 0.020519 0.019397 -In 10.24449 10.24449 4.40035 -0.002914 -0.002914 -0.003501 -In 10.24449 4.40035 10.24449 -0.002914 -0.003501 -0.002914 -In 4.40035 10.24449 10.24449 -0.003501 -0.002914 -0.002914 -In 7.31495 7.31495 4.41453 -0.0055 -0.0055 -0.007789 -In 7.31495 4.41453 7.31495 -0.0055 -0.007789 -0.0055 -In 4.41453 7.31495 7.31495 -0.007789 -0.0055 -0.0055 -In 1.46136 1.46136 10.29179 -0.008433 -0.008433 -0.010533 -In 1.46136 10.29179 1.46136 -0.008433 -0.010533 -0.008433 -In 10.29179 1.46136 1.46136 -0.010533 -0.008433 -0.008433 -In 1.49301 7.30993 4.35727 -0.003523 0.017598 -0.006025 -In 1.49301 4.35727 7.30993 -0.003523 -0.006025 0.017598 -In 7.30993 1.49301 4.35727 0.017598 -0.003523 -0.006025 -In 4.35727 1.49301 7.30993 -0.006025 -0.003523 0.017598 -In 7.30993 4.35727 1.49301 0.017598 -0.006025 -0.003523 -In 4.35727 7.30993 1.49301 -0.006025 0.017598 -0.003523 -In 10.24549 4.38359 4.38359 0.000346 -0.015356 -0.015356 -In 4.38359 10.24549 4.38359 -0.015356 0.000346 -0.015356 -In 4.38359 4.38359 10.24549 -0.015356 -0.015356 0.000346 -In 1.46445 1.46445 4.40569 0.005761 0.005761 -6.1e-5 -In 1.46445 4.40569 1.46445 0.005761 -6.1e-5 0.005761 -In 4.40569 1.46445 1.46445 -6.1e-5 0.005761 0.005761 -In 4.3921 4.3921 4.3921 -0.000432 -0.000432 -0.000432 -P 10.30672 10.30672 10.30672 0.025511 0.025511 0.025511 -P 11.60403 11.60403 8.97323 0.013026 0.013026 -0.009214 -P 11.60403 8.97323 11.60403 0.013026 -0.009214 0.013026 -P 8.97323 11.60403 11.60403 -0.009214 0.013026 0.013026 -P 0.03308 8.7551 5.79145 0.008238 0.022722 0.005962 -P 0.03308 5.79145 8.7551 0.008238 0.005962 0.022722 -P 8.7551 0.03308 5.79145 0.022722 0.008238 0.005962 -P 8.7551 5.79145 0.03308 0.022722 0.005962 0.008238 -P 5.79145 0.03308 8.7551 0.005962 0.008238 0.022722 -P 5.79145 8.7551 0.03308 0.005962 0.022722 0.008238 -P 8.80889 5.85292 5.85292 -0.00823 -0.038265 -0.038265 -P 5.85292 8.80889 5.85292 -0.038265 -0.00823 -0.038265 -P 5.85292 5.85292 8.80889 -0.038265 -0.038265 -0.00823 -P 2.93553 8.78063 8.78063 0.002569 -0.002267 -0.002267 -P 8.78063 2.93553 8.78063 -0.002267 0.002569 -0.002267 -P 8.78063 8.78063 2.93553 -0.002267 -0.002267 0.002569 -P 2.9445 0.00348 0.00348 0.013983 0.008423 0.008423 -P 0.00348 2.9445 0.00348 0.008423 0.013983 0.008423 -P 0.00348 0.00348 2.9445 0.008423 0.008423 0.013983 -P 2.88734 11.69504 5.89191 0.023349 -0.000573 -0.019766 -P 11.69504 2.88734 5.89191 -0.000573 0.023349 -0.019766 -P 2.88734 5.89191 11.69504 0.023349 -0.019766 -0.000573 -P 11.69504 5.89191 2.88734 -0.000573 -0.019766 0.023349 -P 5.89191 2.88734 11.69504 -0.019766 0.023349 -0.000573 -P 5.89191 11.69504 2.88734 -0.019766 -0.000573 0.023349 -P 2.93237 5.85268 5.85268 -0.014842 -0.004026 -0.004026 -P 5.85268 2.93237 5.85268 -0.004026 -0.014842 -0.004026 -P 5.85268 5.85268 2.93237 -0.004026 -0.004026 -0.014842 -P 2.90356 2.90356 8.80122 -0.002727 -0.002727 -0.013054 -P 2.90356 8.80122 2.90356 -0.002727 -0.013054 -0.002727 -P 8.80122 2.90356 2.90356 -0.013054 -0.002727 -0.002727 -P 2.92631 2.92631 2.92631 0.00533 0.00533 0.00533 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.95983743 stress="-8.13945 0.13647 0.13647 0.13647 -8.13945 0.13647 0.13647 0.13647 -8.13945" pbc="T T T" -In 8.86385 8.86385 8.86385 0.015759 0.015759 0.015759 -In 10.33103 7.30075 7.30075 -0.022798 -0.01369 -0.01369 -In 7.30075 10.33103 7.30075 -0.01369 -0.022798 -0.01369 -In 7.30075 7.30075 10.33103 -0.01369 -0.01369 -0.022798 -In 1.4078 10.18408 7.34479 0.034698 0.012316 -0.011979 -In 1.4078 7.34479 10.18408 0.034698 -0.011979 0.012316 -In 10.18408 1.4078 7.34479 0.012316 0.034698 -0.011979 -In 10.18408 7.34479 1.4078 0.012316 -0.011979 0.034698 -In 7.34479 1.4078 10.18408 -0.011979 0.034698 0.012316 -In 7.34479 10.18408 1.4078 -0.011979 0.012316 0.034698 -In 10.24417 10.24417 4.401 0.000943 0.000943 -0.014012 -In 10.24417 4.401 10.24417 0.000943 -0.014012 0.000943 -In 4.401 10.24417 10.24417 -0.014012 0.000943 0.000943 -In 7.31465 7.31465 4.41366 -0.009874 -0.009874 -0.001939 -In 7.31465 4.41366 7.31465 -0.009874 -0.001939 -0.009874 -In 4.41366 7.31465 7.31465 -0.001939 -0.009874 -0.009874 -In 1.45982 1.45982 10.29075 0.012565 0.012565 -0.001537 -In 1.45982 10.29075 1.45982 0.012565 -0.001537 0.012565 -In 10.29075 1.45982 1.45982 -0.001537 0.012565 0.012565 -In 1.49196 7.31155 4.35682 0.006875 -0.000195 0.002306 -In 1.49196 4.35682 7.31155 0.006875 0.002306 -0.000195 -In 7.31155 1.49196 4.35682 -0.000195 0.006875 0.002306 -In 4.35682 1.49196 7.31155 0.002306 0.006875 -0.000195 -In 7.31155 4.35682 1.49196 -0.000195 0.002306 0.006875 -In 4.35682 7.31155 1.49196 0.002306 -0.000195 0.006875 -In 10.2468 4.38307 4.38307 -0.018446 -0.02302 -0.02302 -In 4.38307 10.2468 4.38307 -0.02302 -0.018446 -0.02302 -In 4.38307 4.38307 10.2468 -0.02302 -0.02302 -0.018446 -In 1.46481 1.46481 4.40599 0.010468 0.010468 -0.000232 -In 1.46481 4.40599 1.46481 0.010468 -0.000232 0.010468 -In 4.40599 1.46481 1.46481 -0.000232 0.010468 0.010468 -In 4.39159 4.39159 4.39159 0.008522 0.008522 0.008522 -P 10.3101 10.3101 10.3101 -0.012361 -0.012361 -0.012361 -P 11.60455 11.60455 8.97253 0.014235 0.014235 -0.004089 -P 11.60455 8.97253 11.60455 0.014235 -0.004089 0.014235 -P 8.97253 11.60455 11.60455 -0.004089 0.014235 0.014235 -P 0.03407 8.75682 5.79111 -0.004214 0.012256 0.019219 -P 0.03407 5.79111 8.75682 -0.004214 0.019219 0.012256 -P 8.75682 0.03407 5.79111 0.012256 -0.004214 0.019219 -P 8.75682 5.79111 0.03407 0.012256 0.019219 -0.004214 -P 5.79111 0.03407 8.75682 0.019219 -0.004214 0.012256 -P 5.79111 8.75682 0.03407 0.019219 0.012256 -0.004214 -P 8.80844 5.84946 5.84946 -0.008257 -0.010992 -0.010992 -P 5.84946 8.80844 5.84946 -0.010992 -0.008257 -0.010992 -P 5.84946 5.84946 8.80844 -0.010992 -0.010992 -0.008257 -P 2.93619 8.77996 8.77996 -0.00982 0.007541 0.007541 -P 8.77996 2.93619 8.77996 0.007541 -0.00982 0.007541 -P 8.77996 8.77996 2.93619 0.007541 0.007541 -0.00982 -P 2.94561 0.00435 0.00435 5.5e-5 -0.00258 -0.00258 -P 0.00435 2.94561 0.00435 -0.00258 5.5e-5 -0.00258 -P 0.00435 0.00435 2.94561 -0.00258 -0.00258 5.5e-5 -P 2.89013 11.69422 5.88908 -0.001384 0.013128 0.008096 -P 11.69422 2.89013 5.88908 0.013128 -0.001384 0.008096 -P 2.89013 5.88908 11.69422 -0.001384 0.008096 0.013128 -P 11.69422 5.88908 2.89013 0.013128 0.008096 -0.001384 -P 5.88908 2.89013 11.69422 0.008096 -0.001384 0.013128 -P 5.88908 11.69422 2.89013 0.008096 0.013128 -0.001384 -P 2.93244 5.85301 5.85301 -0.030841 -0.009781 -0.009781 -P 5.85301 2.93244 5.85301 -0.009781 -0.030841 -0.009781 -P 5.85301 5.85301 2.93244 -0.009781 -0.009781 -0.030841 -P 2.90424 2.90424 8.80044 -0.017796 -0.017796 0.00137 -P 2.90424 8.80044 2.90424 -0.017796 0.00137 -0.017796 -P 8.80044 2.90424 2.90424 0.00137 -0.017796 -0.017796 -P 2.92671 2.92671 2.92671 0.000347 0.000347 0.000347 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96136853 stress="-8.14419 0.16108 0.16108 0.16108 -8.14419 0.16108 0.16108 0.16108 -8.14419" pbc="T T T" -In 8.86499 8.86499 8.86499 0.006326 0.006326 0.006326 -In 10.32931 7.29957 7.29957 -0.017678 -0.008742 -0.008742 -In 7.29957 10.32931 7.29957 -0.008742 -0.017678 -0.008742 -In 7.29957 7.29957 10.32931 -0.008742 -0.008742 -0.017678 -In 1.41005 10.18541 7.34404 0.023746 0.010181 -0.007289 -In 1.41005 7.34404 10.18541 0.023746 -0.007289 0.010181 -In 10.18541 1.41005 7.34404 0.010181 0.023746 -0.007289 -In 10.18541 7.34404 1.41005 0.010181 -0.007289 0.023746 -In 7.34404 1.41005 10.18541 -0.007289 0.023746 0.010181 -In 7.34404 10.18541 1.41005 -0.007289 0.010181 0.023746 -In 10.24411 10.24411 4.40035 0.002753 0.002753 -0.00748 -In 10.24411 4.40035 10.24411 0.002753 -0.00748 0.002753 -In 4.40035 10.24411 10.24411 -0.00748 0.002753 0.002753 -In 7.31393 7.31393 4.41323 -0.008181 -0.008181 -0.009751 -In 7.31393 4.41323 7.31393 -0.008181 -0.009751 -0.008181 -In 4.41323 7.31393 7.31393 -0.009751 -0.008181 -0.008181 -In 1.46007 1.46007 10.29029 0.007448 0.007448 0.010686 -In 1.46007 10.29029 1.46007 0.007448 0.010686 0.007448 -In 10.29029 1.46007 1.46007 0.010686 0.007448 0.007448 -In 1.49202 7.3121 4.35681 -0.003918 0.004703 0.009738 -In 1.49202 4.35681 7.3121 -0.003918 0.009738 0.004703 -In 7.3121 1.49202 4.35681 0.004703 -0.003918 0.009738 -In 4.35681 1.49202 7.3121 0.009738 -0.003918 0.004703 -In 7.3121 4.35681 1.49202 0.004703 0.009738 -0.003918 -In 4.35681 7.3121 1.49202 0.009738 0.004703 -0.003918 -In 10.2461 4.38145 4.38145 -0.012565 -0.019383 -0.019383 -In 4.38145 10.2461 4.38145 -0.019383 -0.012565 -0.019383 -In 4.38145 4.38145 10.2461 -0.019383 -0.019383 -0.012565 -In 1.4656 1.4656 4.40609 0.004502 0.004502 -0.001859 -In 1.4656 4.40609 1.4656 0.004502 -0.001859 0.004502 -In 4.40609 1.4656 1.4656 -0.001859 0.004502 0.004502 -In 4.39194 4.39194 4.39194 0.007764 0.007764 0.007764 -P 10.31053 10.31053 10.31053 -0.004445 -0.004445 -0.004445 -P 11.60563 11.60563 8.97202 0.007424 0.007424 -0.003749 -P 11.60563 8.97202 11.60563 0.007424 -0.003749 0.007424 -P 8.97202 11.60563 11.60563 -0.003749 0.007424 0.007424 -P 0.03415 8.7582 5.79219 -0.003514 0.001632 0.013867 -P 0.03415 5.79219 8.7582 -0.003514 0.013867 0.001632 -P 8.7582 0.03415 5.79219 0.001632 -0.003514 0.013867 -P 8.7582 5.79219 0.03415 0.001632 0.013867 -0.003514 -P 5.79219 0.03415 8.7582 0.013867 -0.003514 0.001632 -P 5.79219 8.7582 0.03415 0.013867 0.001632 -0.003514 -P 8.80776 5.84755 5.84755 -0.008039 -0.005129 -0.005129 -P 5.84755 8.80776 5.84755 -0.005129 -0.008039 -0.005129 -P 5.84755 5.84755 8.80776 -0.005129 -0.005129 -0.008039 -P 2.93581 8.78019 8.78019 -0.001113 0.002468 0.002468 -P 8.78019 2.93581 8.78019 0.002468 -0.001113 0.002468 -P 8.78019 8.78019 2.93581 0.002468 0.002468 -0.001113 -P 2.94601 0.00449 0.00449 -0.002819 0.001135 0.001135 -P 0.00449 2.94601 0.00449 0.001135 -0.002819 0.001135 -P 0.00449 0.00449 2.94601 0.001135 0.001135 -0.002819 -P 2.89103 11.69475 5.88859 -0.000298 0.013805 0.006235 -P 11.69475 2.89103 5.88859 0.013805 -0.000298 0.006235 -P 2.89103 5.88859 11.69475 -0.000298 0.006235 0.013805 -P 11.69475 5.88859 2.89103 0.013805 0.006235 -0.000298 -P 5.88859 2.89103 11.69475 0.006235 -0.000298 0.013805 -P 5.88859 11.69475 2.89103 0.006235 0.013805 -0.000298 -P 2.93053 5.85251 5.85251 -0.01659 -0.007713 -0.007713 -P 5.85251 2.93053 5.85251 -0.007713 -0.01659 -0.007713 -P 5.85251 5.85251 2.93053 -0.007713 -0.007713 -0.01659 -P 2.90336 2.90336 8.80025 -0.014796 -0.014796 -0.003292 -P 2.90336 8.80025 2.90336 -0.014796 -0.003292 -0.014796 -P 8.80025 2.90336 2.90336 -0.003292 -0.014796 -0.014796 -P 2.92688 2.92688 2.92688 0.003258 0.003258 0.003258 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96188478 stress="-8.12562 0.21698 0.21698 0.21698 -8.12562 0.21698 0.21698 0.21698 -8.12562" pbc="T T T" -In 8.86786 8.86786 8.86786 -0.018994 -0.018994 -0.018994 -In 10.32498 7.29661 7.29661 -0.002533 0.005041 0.005041 -In 7.29661 10.32498 7.29661 0.005041 -0.002533 0.005041 -In 7.29661 7.29661 10.32498 0.005041 0.005041 -0.002533 -In 1.4157 10.18874 7.34215 -0.00648 0.003029 0.005717 -In 1.4157 7.34215 10.18874 -0.00648 0.005717 0.003029 -In 10.18874 1.4157 7.34215 0.003029 -0.00648 0.005717 -In 10.18874 7.34215 1.4157 0.003029 0.005717 -0.00648 -In 7.34215 1.4157 10.18874 0.005717 -0.00648 0.003029 -In 7.34215 10.18874 1.4157 0.005717 0.003029 -0.00648 -In 10.24398 10.24398 4.39872 0.007355 0.007355 0.009687 -In 10.24398 4.39872 10.24398 0.007355 0.009687 0.007355 -In 4.39872 10.24398 10.24398 0.009687 0.007355 0.007355 -In 7.31211 7.31211 4.41215 -0.002895 -0.002895 -0.028411 -In 7.31211 4.41215 7.31211 -0.002895 -0.028411 -0.002895 -In 4.41215 7.31211 7.31211 -0.028411 -0.002895 -0.002895 -In 1.46068 1.46068 10.28912 -0.005791 -0.005791 0.042331 -In 1.46068 10.28912 1.46068 -0.005791 0.042331 -0.005791 -In 10.28912 1.46068 1.46068 0.042331 -0.005791 -0.005791 -In 1.49216 7.3135 4.35677 -0.031088 0.01633 0.0283 -In 1.49216 4.35677 7.3135 -0.031088 0.0283 0.01633 -In 7.3135 1.49216 4.35677 0.01633 -0.031088 0.0283 -In 4.35677 1.49216 7.3135 0.0283 -0.031088 0.01633 -In 7.3135 4.35677 1.49216 0.01633 0.0283 -0.031088 -In 4.35677 7.3135 1.49216 0.0283 0.01633 -0.031088 -In 10.24436 4.37737 4.37737 0.0032 -0.008291 -0.008291 -In 4.37737 10.24436 4.37737 -0.008291 0.0032 -0.008291 -In 4.37737 4.37737 10.24436 -0.008291 -0.008291 0.0032 -In 1.46757 1.46757 4.40632 -0.012055 -0.012055 -0.005715 -In 1.46757 4.40632 1.46757 -0.012055 -0.005715 -0.012055 -In 4.40632 1.46757 1.46757 -0.005715 -0.012055 -0.012055 -In 4.39283 4.39283 4.39283 0.005349 0.005349 0.005349 -P 10.31159 10.31159 10.31159 0.015436 0.015436 0.015436 -P 11.60833 11.60833 8.97076 -0.009422 -0.009422 -0.003265 -P 11.60833 8.97076 11.60833 -0.009422 -0.003265 -0.009422 -P 8.97076 11.60833 11.60833 -0.003265 -0.009422 -0.009422 -P 0.03437 8.76166 5.7949 -0.001847 -0.025 7.7e-5 -P 0.03437 5.7949 8.76166 -0.001847 7.7e-5 -0.025 -P 8.76166 0.03437 5.7949 -0.025 -0.001847 7.7e-5 -P 8.76166 5.7949 0.03437 -0.025 7.7e-5 -0.001847 -P 5.7949 0.03437 8.76166 7.7e-5 -0.001847 -0.025 -P 5.7949 8.76166 0.03437 7.7e-5 -0.025 -0.001847 -P 8.80606 5.84275 5.84275 -0.007646 0.009694 0.009694 -P 5.84275 8.80606 5.84275 0.009694 -0.007646 0.009694 -P 5.84275 5.84275 8.80606 0.009694 0.009694 -0.007646 -P 2.93485 8.78078 8.78078 0.020613 -0.010156 -0.010156 -P 8.78078 2.93485 8.78078 -0.010156 0.020613 -0.010156 -P 8.78078 8.78078 2.93485 -0.010156 -0.010156 0.020613 -P 2.94701 0.00485 0.00485 -0.01003 0.010355 0.010355 -P 0.00485 2.94701 0.00485 0.010355 -0.01003 0.010355 -P 0.00485 0.00485 2.94701 0.010355 0.010355 -0.01003 -P 2.89329 11.69607 5.88734 0.002363 0.01549 0.001471 -P 11.69607 2.89329 5.88734 0.01549 0.002363 0.001471 -P 2.89329 5.88734 11.69607 0.002363 0.001471 0.01549 -P 11.69607 5.88734 2.89329 0.01549 0.001471 0.002363 -P 5.88734 2.89329 11.69607 0.001471 0.002363 0.01549 -P 5.88734 11.69607 2.89329 0.001471 0.01549 0.002363 -P 2.92575 5.85126 5.85126 0.019423 -0.002548 -0.002548 -P 5.85126 2.92575 5.85126 -0.002548 0.019423 -0.002548 -P 5.85126 5.85126 2.92575 -0.002548 -0.002548 0.019423 -P 2.90117 2.90117 8.79978 -0.007113 -0.007113 -0.01509 -P 2.90117 8.79978 2.90117 -0.007113 -0.01509 -0.007113 -P 8.79978 2.90117 2.90117 -0.01509 -0.007113 -0.007113 -P 2.92729 2.92729 2.92729 0.010577 0.010577 0.010577 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96221215 stress="-8.12992 0.19986 0.19986 0.19986 -8.12992 0.19986 0.19986 0.19986 -8.12992" pbc="T T T" -In 8.86706 8.86706 8.86706 -0.012331 -0.012331 -0.012331 -In 10.32619 7.29743 7.29743 -0.006142 0.001556 0.001556 -In 7.29743 10.32619 7.29743 0.001556 -0.006142 0.001556 -In 7.29743 7.29743 10.32619 0.001556 0.001556 -0.006142 -In 1.41413 10.18781 7.34267 0.001167 0.004656 0.002386 -In 1.41413 7.34267 10.18781 0.001167 0.002386 0.004656 -In 10.18781 1.41413 7.34267 0.004656 0.001167 0.002386 -In 10.18781 7.34267 1.41413 0.004656 0.002386 0.001167 -In 7.34267 1.41413 10.18781 0.002386 0.001167 0.004656 -In 7.34267 10.18781 1.41413 0.002386 0.004656 0.001167 -In 10.24401 10.24401 4.39917 0.006068 0.006068 0.00507 -In 10.24401 4.39917 10.24401 0.006068 0.00507 0.006068 -In 4.39917 10.24401 10.24401 0.00507 0.006068 0.006068 -In 7.31262 7.31262 4.41245 -0.004101 -0.004101 -0.023024 -In 7.31262 4.41245 7.31262 -0.004101 -0.023024 -0.004101 -In 4.41245 7.31262 7.31262 -0.023024 -0.004101 -0.004101 -In 1.46051 1.46051 10.28945 -0.002208 -0.002208 0.033715 -In 1.46051 10.28945 1.46051 -0.002208 0.033715 -0.002208 -In 10.28945 1.46051 1.46051 0.033715 -0.002208 -0.002208 -In 1.49212 7.31312 4.35678 -0.023617 0.012998 0.023166 -In 1.49212 4.35678 7.31312 -0.023617 0.023166 0.012998 -In 7.31312 1.49212 4.35678 0.012998 -0.023617 0.023166 -In 4.35678 1.49212 7.31312 0.023166 -0.023617 0.012998 -In 7.31312 4.35678 1.49212 0.012998 0.023166 -0.023617 -In 4.35678 7.31312 1.49212 0.023166 0.012998 -0.023617 -In 10.24485 4.3785 4.3785 -0.001001 -0.010858 -0.010858 -In 4.3785 10.24485 4.3785 -0.010858 -0.001001 -0.010858 -In 4.3785 4.3785 10.24485 -0.010858 -0.010858 -0.001001 -In 1.46702 1.46702 4.40625 -0.007838 -0.007838 -0.004627 -In 1.46702 4.40625 1.46702 -0.007838 -0.004627 -0.007838 -In 4.40625 1.46702 1.46702 -0.004627 -0.007838 -0.007838 -In 4.39258 4.39258 4.39258 0.005914 0.005914 0.005914 -P 10.3113 10.3113 10.3113 0.009887 0.009887 0.009887 -P 11.60758 11.60758 8.97111 -0.004699 -0.004699 -0.003406 -P 11.60758 8.97111 11.60758 -0.004699 -0.003406 -0.004699 -P 8.97111 11.60758 11.60758 -0.003406 -0.004699 -0.004699 -P 0.03431 8.7607 5.79415 -0.00228 -0.017647 0.003774 -P 0.03431 5.79415 8.7607 -0.00228 0.003774 -0.017647 -P 8.7607 0.03431 5.79415 -0.017647 -0.00228 0.003774 -P 8.7607 5.79415 0.03431 -0.017647 0.003774 -0.00228 -P 5.79415 0.03431 8.7607 0.003774 -0.00228 -0.017647 -P 5.79415 8.7607 0.03431 0.003774 -0.017647 -0.00228 -P 8.80653 5.84409 5.84409 -0.007767 0.005587 0.005587 -P 5.84409 8.80653 5.84409 0.005587 -0.007767 0.005587 -P 5.84409 5.84409 8.80653 0.005587 0.005587 -0.007767 -P 2.93511 8.78061 8.78061 0.014631 -0.006629 -0.006629 -P 8.78061 2.93511 8.78061 -0.006629 0.014631 -0.006629 -P 8.78061 8.78061 2.93511 -0.006629 -0.006629 0.014631 -P 2.94673 0.00475 0.00475 -0.008024 0.007762 0.007762 -P 0.00475 2.94673 0.00475 0.007762 -0.008024 0.007762 -P 0.00475 0.00475 2.94673 0.007762 0.007762 -0.008024 -P 2.89266 11.69571 5.88769 0.001528 0.014995 0.002844 -P 11.69571 2.89266 5.88769 0.014995 0.001528 0.002844 -P 2.89266 5.88769 11.69571 0.001528 0.002844 0.014995 -P 11.69571 5.88769 2.89266 0.014995 0.002844 0.001528 -P 5.88769 2.89266 11.69571 0.002844 0.001528 0.014995 -P 5.88769 11.69571 2.89266 0.002844 0.014995 0.001528 -P 2.92708 5.85161 5.85161 0.00947 -0.003978 -0.003978 -P 5.85161 2.92708 5.85161 -0.003978 0.00947 -0.003978 -P 5.85161 5.85161 2.92708 -0.003978 -0.003978 0.00947 -P 2.90178 2.90178 8.79991 -0.00922 -0.00922 -0.011733 -P 2.90178 8.79991 2.90178 -0.00922 -0.011733 -0.00922 -P 8.79991 2.90178 2.90178 -0.011733 -0.00922 -0.00922 -P 2.92717 2.92717 2.92717 0.00854 0.00854 0.00854 -64 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.96340192 stress="-8.09947 0.18186 0.18186 0.18186 -8.09947 0.18186 0.18186 0.18186 -8.09947" pbc="T T T" -In 8.86707 8.86707 8.86707 -0.005547 -0.005547 -0.005547 -In 10.32407 7.29647 7.29647 -0.006608 0.00178 0.00178 -In 7.29647 10.32407 7.29647 0.00178 -0.006608 0.00178 -In 7.29647 7.29647 10.32407 0.00178 0.00178 -0.006608 -In 1.41632 10.18944 7.34218 -0.004286 -0.003027 0.003025 -In 1.41632 7.34218 10.18944 -0.004286 0.003025 -0.003027 -In 10.18944 1.41632 7.34218 -0.003027 -0.004286 0.003025 -In 10.18944 7.34218 1.41632 -0.003027 0.003025 -0.004286 -In 7.34218 1.41632 10.18944 0.003025 -0.004286 -0.003027 -In 7.34218 10.18944 1.41632 0.003025 -0.003027 -0.004286 -In 10.24448 10.24448 4.399 0.003591 0.003591 0.009874 -In 10.24448 4.399 10.24448 0.003591 0.009874 0.003591 -In 4.399 10.24448 10.24448 0.009874 0.003591 0.003591 -In 7.3116 7.3116 4.41009 -0.004522 -0.004522 -0.008776 -In 7.3116 4.41009 7.3116 -0.004522 -0.008776 -0.004522 -In 4.41009 7.3116 7.3116 -0.008776 -0.004522 -0.004522 -In 1.46055 1.46055 10.2919 -0.00408 -0.00408 0.01274 -In 1.46055 10.2919 1.46055 -0.00408 0.01274 -0.00408 -In 10.2919 1.46055 1.46055 0.01274 -0.00408 -0.00408 -In 1.49016 7.31474 4.35874 -0.007905 0.004883 0.013341 -In 1.49016 4.35874 7.31474 -0.007905 0.013341 0.004883 -In 7.31474 1.49016 4.35874 0.004883 -0.007905 0.013341 -In 4.35874 1.49016 7.31474 0.013341 -0.007905 0.004883 -In 7.31474 4.35874 1.49016 0.004883 0.013341 -0.007905 -In 4.35874 7.31474 1.49016 0.013341 0.004883 -0.007905 -In 10.24412 4.37607 4.37607 -0.001536 -0.001055 -0.001055 -In 4.37607 10.24412 4.37607 -0.001055 -0.001536 -0.001055 -In 4.37607 4.37607 10.24412 -0.001055 -0.001055 -0.001536 -In 1.46708 1.46708 4.40594 -0.000199 -0.000199 -0.002279 -In 1.46708 4.40594 1.46708 -0.000199 -0.002279 -0.000199 -In 4.40594 1.46708 1.46708 -0.002279 -0.000199 -0.000199 -In 4.39342 4.39342 4.39342 0.001123 0.001123 0.001123 -P 10.31254 10.31254 10.31254 -0.003023 -0.003023 -0.003023 -P 11.60818 11.60818 8.97035 -0.002342 -0.002342 0.007733 -P 11.60818 8.97035 11.60818 -0.002342 0.007733 -0.002342 -P 8.97035 11.60818 11.60818 0.007733 -0.002342 -0.002342 -P 0.0342 8.76047 5.79547 -0.009183 -0.000835 0.009548 -P 0.0342 5.79547 8.76047 -0.009183 0.009548 -0.000835 -P 8.76047 0.0342 5.79547 -0.000835 -0.009183 0.009548 -P 8.76047 5.79547 0.0342 -0.000835 0.009548 -0.009183 -P 5.79547 0.0342 8.76047 0.009548 -0.009183 -0.000835 -P 5.79547 8.76047 0.0342 0.009548 -0.000835 -0.009183 -P 8.80524 5.84279 5.84279 -0.003162 0.000541 0.000541 -P 5.84279 8.80524 5.84279 0.000541 -0.003162 0.000541 -P 5.84279 5.84279 8.80524 0.000541 0.000541 -0.003162 -P 2.93601 8.78026 8.78026 0.008215 -0.00035 -0.00035 -P 8.78026 2.93601 8.78026 -0.00035 0.008215 -0.00035 -P 8.78026 8.78026 2.93601 -0.00035 -0.00035 0.008215 -P 2.94642 0.00555 0.00555 0.003016 0.002617 0.002617 -P 0.00555 2.94642 0.00555 0.002617 0.003016 0.002617 -P 0.00555 0.00555 2.94642 0.002617 0.002617 0.003016 -P 2.89362 11.69747 5.88747 0.001105 0.003353 -0.001921 -P 11.69747 2.89362 5.88747 0.003353 0.001105 -0.001921 -P 2.89362 5.88747 11.69747 0.001105 -0.001921 0.003353 -P 11.69747 5.88747 2.89362 0.003353 -0.001921 0.001105 -P 5.88747 2.89362 11.69747 -0.001921 0.001105 0.003353 -P 5.88747 11.69747 2.89362 -0.001921 0.003353 0.001105 -P 2.92612 5.85081 5.85081 0.003693 -0.000391 -0.000391 -P 5.85081 2.92612 5.85081 -0.000391 0.003693 -0.000391 -P 5.85081 5.85081 2.92612 -0.000391 -0.000391 0.003693 -P 2.90018 2.90018 8.79874 -0.008609 -0.008609 -0.009669 -P 2.90018 8.79874 2.90018 -0.008609 -0.009669 -0.008609 -P 8.79874 2.90018 2.90018 -0.009669 -0.008609 -0.008609 -P 2.92805 2.92805 2.92805 0.004049 0.004049 0.004049 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz deleted file mode 100644 index fa366176c1..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_iIn.xyz +++ /dev/null @@ -1,9648 +0,0 @@ -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-307.9990581 stress="5.18264 3.58043 0.93526 3.58043 5.18264 0.93526 0.93526 0.93526 16.73682" pbc="T T T" -In 8.78064 8.78064 10.0225 0.005372 0.005372 1.085821 -In 8.78064 8.78064 7.53878 0.003084 0.003084 -1.043895 -In 11.6652 11.6652 8.78513 -0.047373 -0.047373 0.069893 -In 0.15904 8.74181 0.19719 -0.046548 0.055278 -0.023013 -In 8.74181 0.15904 0.19719 0.055278 -0.046548 -0.023013 -In 0.15904 8.81947 5.65657 -0.074814 -0.03471 0.111229 -In 11.6652 5.89607 8.77614 -0.040482 0.043006 -0.015984 -In 8.81947 0.15904 5.65657 -0.03471 -0.074814 0.111229 -In 8.81947 5.69472 0.19719 -0.025712 0.094171 -0.056813 -In 5.89607 11.6652 8.77614 0.043006 -0.040482 -0.015984 -In 5.69472 8.81947 0.19719 0.094171 -0.025712 -0.056813 -In 8.74181 5.69472 5.65657 0.044702 0.110765 0.151999 -In 5.69472 8.74181 5.65657 0.110765 0.044702 0.151999 -In 5.89607 5.89607 8.78513 0.0526 0.0526 0.065899 -In 2.93137 8.78064 8.78064 -0.04317 0.00418 0.025876 -In 8.78064 2.93137 8.78064 0.00418 -0.04317 0.025876 -In 8.78064 8.78064 2.96119 0.008171 0.008171 -0.360227 -In 2.93319 0.0066 11.70414 -0.028346 -0.011611 -0.024782 -In 0.0066 2.93319 11.70414 -0.011611 -0.028346 -0.024782 -In 0.01249 0.01249 2.96107 0.153331 0.153331 -0.474962 -In 2.92273 0.00956 5.86179 -0.077183 0.026079 0.078636 -In 0.00956 2.92273 5.86179 0.026079 -0.077183 0.078636 -In 2.92273 5.8442 11.69949 -0.061648 0.013078 -0.013772 -In 0.02833 5.82543 2.97596 -0.022415 0.067557 -0.424022 -In 5.8442 2.92273 11.69949 0.013078 -0.061648 -0.013772 -In 5.82543 0.02833 2.97596 0.067557 -0.022415 -0.424022 -In 2.93319 5.84715 5.85714 -0.00247 -0.027497 0.10459 -In 5.84715 2.93319 5.85714 -0.027497 -0.00247 0.10459 -In 5.84127 5.84127 2.96107 -0.140825 -0.140825 -0.447761 -In 2.91892 2.91892 8.78875 0.042056 0.042056 -0.045732 -In 2.99523 8.76644 2.9888 -0.751487 0.044682 -0.759721 -In 8.76644 2.99523 2.9888 0.044682 -0.751487 -0.759721 -In 2.93644 2.93644 2.91958 -0.086445 -0.086445 -0.014089 -P 10.46166 10.46166 10.70554 -0.030298 -0.030298 -0.041001 -P 10.46166 7.09961 6.85574 -0.035624 0.031802 -0.010003 -P 7.09961 10.46166 6.85574 0.031802 -0.035624 -0.010003 -P 7.09961 7.09961 10.70554 0.018861 0.018861 -0.037834 -P 1.44832 10.2287 7.31336 0.050952 0.015751 -0.041496 -P 1.44832 7.33257 10.24791 0.049317 -0.030693 0.005342 -P 10.2287 1.44832 7.31336 0.015751 0.050952 -0.041496 -P 10.2639 7.29737 1.52804 0.015986 -0.034234 0.031112 -P 7.33257 1.44832 10.24791 -0.030693 0.049317 0.005342 -P 7.29737 10.2639 1.52804 -0.034234 0.015986 0.031112 -P 10.2639 10.2639 4.32572 -0.09965 -0.09965 0.382663 -P 10.2287 4.40544 10.24791 0.038405 -0.022397 0.022959 -P 4.40544 10.2287 10.24791 -0.022397 0.038405 0.022959 -P 7.29737 7.29737 4.32572 0.091159 0.091159 0.372236 -P 7.33257 4.40544 7.31336 -0.036381 -0.025945 -0.059949 -P 4.40544 7.33257 7.31336 -0.025945 -0.036381 -0.059949 -P 1.4414 1.4414 10.23353 0.043289 0.043289 -0.01592 -P 1.56632 10.27411 1.57428 -0.039636 -0.018905 -0.118201 -P 10.27411 1.56632 1.57428 -0.018905 -0.039636 -0.118201 -P 1.56632 7.28717 4.27948 -0.220242 -0.210599 0.66809 -P 1.4414 4.41236 7.32774 0.085504 -0.055926 0.046347 -P 7.28717 1.56632 4.27948 -0.210599 -0.220242 0.66809 -P 4.41236 1.4414 7.32774 -0.055926 0.085504 0.046347 -P 7.28717 4.28744 1.57428 -0.399715 0.437481 -0.500975 -P 4.28744 7.28717 1.57428 0.437481 -0.399715 -0.500975 -P 10.27411 4.28744 4.27948 0.575424 0.529532 0.973906 -P 4.28744 10.27411 4.27948 0.529532 0.575424 0.973906 -P 4.41236 4.41236 10.23353 -0.075757 -0.075757 -0.073467 -P 1.46631 1.46631 4.38832 0.157348 0.157348 0.183222 -P 1.46631 4.38745 1.46544 0.018876 0.007791 -0.08857 -P 4.38745 1.46631 1.46544 0.007791 0.018876 -0.08857 -P 4.38745 4.38745 4.38832 -0.07685 -0.07685 0.22958 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41440589 stress="4.57424 -0.01217 -0.00084 -0.01217 4.57424 -0.00084 -0.00084 -0.00084 14.11931" pbc="T T T" -In 8.78184 8.78184 10.0662 0.00368 0.00368 0.003917 -In 8.78326 8.78326 7.50249 0.003443 0.003443 -0.002444 -In 11.66118 11.66118 8.79531 -0.001952 -0.001952 -0.014921 -In 0.14388 8.73764 0.16973 -0.004955 -0.011761 0.000508 -In 8.73764 0.14388 0.16973 -0.011761 -0.004955 0.000508 -In 0.1434 8.82677 5.69426 0.000523 0.005984 0.006156 -In 11.6633 5.89916 8.77897 -0.001936 0.002306 -7.0e-5 -In 8.82677 0.1434 5.69426 0.005984 0.000523 0.006156 -In 8.82695 5.71505 0.16537 0.005068 -0.000346 0.002833 -In 5.89916 11.6633 8.77897 0.002306 -0.001936 -7.0e-5 -In 5.71505 8.82695 0.16537 -0.000346 0.005068 0.002833 -In 8.73702 5.71459 5.69918 -0.006528 0.004146 -0.000774 -In 5.71459 8.73702 5.69918 0.004146 -0.006528 -0.000774 -In 5.89889 5.89889 8.79267 0.002848 0.002848 -0.009764 -In 2.92777 8.78098 8.78475 -0.00056 0.001104 -0.006318 -In 8.78098 2.92777 8.78475 0.001104 -0.00056 -0.006318 -In 8.78189 8.78189 2.93044 -0.003266 -0.003266 0.001439 -In 2.93339 0.018 11.67726 0.009047 0.004711 0.004149 -In 0.018 2.93339 11.67726 0.004711 0.009047 0.004149 -In 0.03116 0.03116 2.91872 0.005686 0.005686 -0.015908 -In 2.91561 0.02549 5.89474 0.001958 -0.0043 0.001092 -In 0.02549 2.91561 5.89474 -0.0043 0.001958 0.001092 -In 2.91697 5.83245 11.67261 0.000889 0.001835 0.009703 -In 0.03476 5.82543 2.94492 0.003173 -0.006048 0.020416 -In 5.83245 2.91697 11.67261 0.001835 0.000889 0.009703 -In 5.82543 0.03476 2.94492 -0.006048 0.003173 0.020416 -In 2.93663 5.82939 5.89519 0.001904 0.001747 0.001401 -In 5.82939 2.93663 5.89519 0.001747 0.001904 0.001401 -In 5.82409 5.82409 2.92025 -0.002003 -0.002003 -0.018835 -In 2.92472 2.92472 8.78912 0.002892 0.002892 -0.007156 -In 2.93782 8.78059 2.93506 -0.009273 -0.002627 -0.003334 -In 8.78059 2.93782 2.93506 -0.002627 -0.009273 -0.003334 -In 2.92858 2.92858 2.92478 -0.001043 -0.001043 0.006629 -P 10.46543 10.46543 10.69673 -0.000992 -0.000992 0.006148 -P 10.46759 7.09871 6.87866 -0.001417 -0.002009 -0.00787 -P 7.09871 10.46759 6.87866 -0.002009 -0.001417 -0.00787 -P 7.09743 7.09743 10.69062 0.000482 0.000482 0.010601 -P 1.45019 10.23651 7.32869 0.003342 -0.001239 -0.005438 -P 1.44942 7.32884 10.24185 0.009258 -0.001658 0.005521 -P 10.23651 1.45019 7.32869 -0.001239 0.003342 -0.005438 -P 10.26647 7.29723 1.5148 0.007869 -0.01002 0.007299 -P 7.32884 1.44942 10.24185 -0.001658 0.009258 0.005521 -P 7.29723 10.26647 1.5148 -0.01002 0.007869 0.007299 -P 10.26516 10.26516 4.34822 0.010598 0.010598 -0.004662 -P 10.23539 4.40382 10.24192 -0.002008 -0.005513 0.005728 -P 4.40382 10.23539 10.24192 -0.005513 -0.002008 0.005728 -P 7.29868 7.29868 4.34996 -0.01427 -0.01427 -0.010122 -P 7.32533 4.40385 7.32793 0.004564 -0.004458 -0.003291 -P 4.40385 7.32533 7.32793 -0.004458 0.004564 -0.003291 -P 1.44819 1.44819 10.21622 -0.000166 -0.000166 0.007622 -P 1.54792 10.2856 1.51921 0.000921 0.002382 -0.018616 -P 10.2856 1.54792 1.51921 0.002382 0.000921 -0.018616 -P 1.55004 7.27433 4.35139 -0.004041 0.004095 0.003434 -P 1.45109 4.40236 7.35935 -0.003201 0.003473 -0.008366 -P 7.27433 1.55004 4.35139 0.004095 -0.004041 0.003434 -P 4.40236 1.45109 7.35935 0.003473 -0.003201 -0.008366 -P 7.27158 4.3123 1.50949 0.010954 -0.008878 -0.002155 -P 4.3123 7.27158 1.50949 -0.008878 0.010954 -0.002155 -P 10.2932 4.31326 4.35489 -0.009407 -0.001737 -0.000802 -P 4.31326 10.2932 4.35489 -0.001737 -0.009407 -0.000802 -P 4.40341 4.40341 10.21156 0.001751 0.001751 0.014451 -P 1.47767 1.47767 4.41001 -0.007794 -0.007794 0.007944 -P 1.47399 4.37934 1.4451 -0.005274 0.007875 0.002008 -P 4.37934 1.47399 1.4451 0.007875 -0.005274 0.002008 -P 4.3777 4.3777 4.41275 0.01017 0.01017 -0.001368 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41463824 stress="4.56232 -0.05627 0.01878 -0.05627 4.56232 0.01878 0.01878 0.01878 14.09855" pbc="T T T" -In 8.7819 8.7819 10.06702 0.004907 0.004907 -0.010966 -In 8.78355 8.78355 7.50217 0.002894 0.002894 0.010335 -In 11.66123 11.66123 8.79522 -0.003484 -0.003484 -0.016588 -In 0.14405 8.73723 0.16834 -0.011632 -0.014958 0.011362 -In 8.73723 0.14405 0.16834 -0.014958 -0.011632 0.011362 -In 0.14366 8.82739 5.69485 -0.002597 0.00272 0.004842 -In 11.66337 5.89925 8.77934 -0.00254 0.001314 0.002921 -In 8.82739 0.14366 5.69485 0.00272 -0.002597 0.004842 -In 8.82718 5.71452 0.16446 0.005306 0.005812 0.011225 -In 5.89925 11.66337 8.77934 0.001314 -0.00254 0.002921 -In 5.71452 8.82718 0.16446 0.005812 0.005306 0.011225 -In 8.73637 5.71413 5.69959 -0.000702 0.011942 -0.003677 -In 5.71413 8.73637 5.69959 0.011942 -0.000702 -0.003677 -In 5.89915 5.89915 8.79244 0.000499 0.000499 -0.009534 -In 2.92763 8.78093 8.78475 4.4e-5 0.003202 -0.006264 -In 8.78093 2.92763 8.78475 0.003202 4.4e-5 -0.006264 -In 8.78187 8.78187 2.93026 -0.003986 -0.003986 0.006421 -In 2.93329 0.01812 11.67637 0.016482 0.011064 0.009108 -In 0.01812 2.93329 11.67637 0.011064 0.016482 0.009108 -In 0.03166 0.03166 2.91595 0.005068 0.005068 0.002466 -In 2.91672 0.0245 5.89518 -0.006251 0.002935 -0.003256 -In 0.0245 2.91672 5.89518 0.002935 -0.006251 -0.003256 -In 2.91754 5.83315 11.6724 -0.004535 -0.006627 0.014553 -In 0.03513 5.82507 2.94697 0.000481 -0.008941 0.014563 -In 5.83315 2.91754 11.6724 -0.006627 -0.004535 0.014553 -In 5.82507 0.03513 2.94697 -0.008941 0.000481 0.014563 -In 2.93591 5.83021 5.89587 0.010397 -0.00848 -0.002381 -In 5.83021 2.93591 5.89587 -0.00848 0.010397 -0.002381 -In 5.82373 5.82373 2.91677 -0.001436 -0.001436 -0.000288 -In 2.92511 2.92511 8.78891 -0.002707 -0.002707 -0.002164 -In 2.93729 8.78086 2.93546 -0.01866 -0.002336 -0.017229 -In 8.78086 2.93729 2.93546 -0.002336 -0.01866 -0.017229 -In 2.92827 2.92827 2.92541 0.001549 0.001549 0.002819 -P 10.46542 10.46542 10.69622 -6.2e-5 -6.2e-5 0.008673 -P 10.46773 7.09879 6.87968 -0.00341 -0.004901 -0.018487 -P 7.09879 10.46773 6.87968 -0.004901 -0.00341 -0.018487 -P 7.09773 7.09773 10.68997 -0.002698 -0.002698 0.017142 -P 1.45046 10.23695 7.329 0.003293 -0.004325 -0.004021 -P 1.45017 7.32855 10.2419 0.005636 -0.001657 0.000332 -P 10.23695 1.45046 7.329 -0.004325 0.003293 -0.004021 -P 10.26717 7.29599 1.51608 0.00613 -0.00261 -0.003182 -P 7.32855 1.45017 10.2419 -0.001657 0.005636 0.000332 -P 7.29599 10.26717 1.51608 -0.00261 0.00613 -0.003182 -P 10.2657 10.2657 4.34838 0.011613 0.011613 -0.013092 -P 10.23538 4.40346 10.242 -0.000315 -0.004326 -0.000502 -P 4.40346 10.23538 10.242 -0.004326 -0.000315 -0.000502 -P 7.29775 7.29775 4.34964 -0.012033 -0.012033 -0.014548 -P 7.32565 4.40375 7.32816 0.000919 -0.005897 0.000144 -P 4.40375 7.32565 7.32816 -0.005897 0.000919 0.000144 -P 1.44755 1.44755 10.21618 0.00921 0.00921 0.00134 -P 1.5478 10.2864 1.51704 0.006055 -0.013225 -0.007059 -P 10.2864 1.5478 1.51704 -0.013225 0.006055 -0.007059 -P 1.55013 7.27439 4.35198 -0.007038 0.009375 0.004552 -P 1.45061 4.40229 7.35981 -0.000146 0.006858 -0.010225 -P 7.27439 1.55013 4.35198 0.009375 -0.007038 0.004552 -P 4.40229 1.45061 7.35981 0.006858 -0.000146 -0.010225 -P 7.27207 4.31157 1.50901 0.01669 -0.00724 -0.002745 -P 4.31157 7.27207 1.50901 -0.00724 0.01669 -0.002745 -P 10.292 4.31229 4.35482 -0.003138 0.008691 0.005168 -P 4.31229 10.292 4.35482 0.008691 -0.003138 0.005168 -P 4.40352 4.40352 10.21187 0.003436 0.003436 0.010981 -P 1.47759 1.47759 4.41097 -0.012139 -0.012139 0.005357 -P 1.47349 4.38017 1.44528 -0.000189 0.001199 -0.000182 -P 4.38017 1.47349 1.44528 0.001199 -0.000189 -0.000182 -P 4.37824 4.37824 4.41265 0.009501 0.009501 0.002526 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41540125 stress="4.55578 -0.02547 0.01198 -0.02547 4.55578 0.01198 0.01198 0.01198 14.11824" pbc="T T T" -In 8.78237 8.78237 10.06675 -0.002294 -0.002294 -0.000295 -In 8.78402 8.78402 7.50281 0.002529 0.002529 -0.000515 -In 11.66098 11.66098 8.79372 -0.001101 -0.001101 -0.002162 -In 0.1432 8.73561 0.16819 -0.007599 -0.010472 0.007144 -In 8.73561 0.1432 0.16819 -0.010472 -0.007599 0.007144 -In 0.14364 8.82812 5.69574 -0.009235 0.004248 -0.000101 -In 11.66321 5.89942 8.77989 -0.00288 0.001629 0.000896 -In 8.82812 0.14364 5.69574 0.004248 -0.009235 -0.000101 -In 8.82782 5.71459 0.16468 0.007969 0.00657 0.007643 -In 5.89942 11.66321 8.77989 0.001629 -0.00288 0.000896 -In 5.71459 8.82782 0.16468 0.00657 0.007969 0.007643 -In 8.73578 5.71478 5.6996 -0.005895 0.009169 -0.00462 -In 5.71478 8.73578 5.6996 0.009169 -0.005895 -0.00462 -In 5.8994 5.8994 8.79144 -0.00042 -0.00042 0.001879 -In 2.92752 8.78117 8.78421 -0.000399 0.002338 0.000291 -In 8.78117 2.92752 8.78421 0.002338 -0.000399 0.000291 -In 8.78152 8.78152 2.93066 -0.000837 -0.000837 0.00449 -In 2.93462 0.01917 11.67642 0.010019 0.008042 0.00399 -In 0.01917 2.93462 11.67642 0.008042 0.010019 0.00399 -In 0.0325 0.0325 2.91393 0.002769 0.002769 -0.00264 -In 2.91709 0.02396 5.89526 -0.003916 0.00352 -0.00506 -In 0.02396 2.91709 5.89526 0.00352 -0.003916 -0.00506 -In 2.9176 5.83315 11.67347 -0.002831 -0.005847 0.008412 -In 0.03547 5.824 2.94987 -0.001294 -0.003828 0.005135 -In 5.83315 2.9176 11.67347 -0.005847 -0.002831 0.008412 -In 5.824 0.03547 2.94987 -0.003828 -0.001294 0.005135 -In 2.93621 5.83014 5.89621 0.008225 -0.004788 -0.00696 -In 5.83014 2.93621 5.89621 -0.004788 0.008225 -0.00696 -In 5.82332 5.82332 2.91394 -0.002999 -0.002999 -0.004013 -In 2.9252 2.9252 8.78855 0.00076 0.00076 -0.000381 -In 2.93526 8.78088 2.93431 -0.012518 0.004009 -0.005613 -In 8.78088 2.93526 2.93431 0.004009 -0.012518 -0.005613 -In 2.92815 2.92815 2.92616 0.000745 0.000745 0.004887 -P 10.46541 10.46541 10.69655 0.003894 0.003894 0.007573 -P 10.46756 7.09843 6.87892 -0.001749 -0.001297 -0.012401 -P 7.09843 10.46756 6.87892 -0.001297 -0.001749 -0.012401 -P 7.09774 7.09774 10.69091 0.0005 0.0005 0.009797 -P 1.45096 10.23694 7.3289 0.001458 -0.003065 -0.001945 -P 1.45125 7.32818 10.24197 -0.000955 -0.000685 -0.002039 -P 10.23694 1.45096 7.3289 -0.003065 0.001458 -0.001945 -P 10.26825 7.29477 1.51684 -0.000464 -0.000502 0.005058 -P 7.32818 1.45125 10.24197 -0.000685 -0.000955 -0.002039 -P 7.29477 10.26825 1.51684 -0.000502 -0.000464 0.005058 -P 10.26713 10.26713 4.34739 0.003352 0.003352 -0.011793 -P 10.23534 4.40279 10.24203 0.000183 0.001949 -0.003326 -P 4.40279 10.23534 10.24203 0.001949 0.000183 -0.003326 -P 7.29596 7.29596 4.34815 -0.002604 -0.002604 -0.011613 -P 7.32599 4.40317 7.32836 -0.000163 0.000348 -0.002237 -P 4.40317 7.32599 7.32836 0.000348 -0.000163 -0.002237 -P 1.44782 1.44782 10.21627 0.005606 0.005606 -0.002447 -P 1.54823 10.28592 1.51468 -0.001855 -0.005522 -0.002792 -P 10.28592 1.54823 1.51468 -0.005522 -0.001855 -0.002792 -P 1.5496 7.27523 4.35284 -0.001128 0.004233 0.005807 -P 1.45021 4.40282 7.35932 0.00228 0.003008 -0.005669 -P 7.27523 1.5496 4.35284 0.004233 -0.001128 0.005807 -P 4.40282 1.45021 7.35932 0.003008 0.00228 -0.005669 -P 7.2739 4.31036 1.50839 0.004524 0.000982 0.000196 -P 4.31036 7.2739 1.50839 0.000982 0.004524 0.000196 -P 10.29076 4.31224 4.35521 -0.006388 -0.002074 0.002387 -P 4.31224 10.29076 4.35521 -0.002074 -0.006388 0.002387 -P 4.4039 4.4039 10.21306 0.001787 0.001787 0.001772 -P 1.47648 1.47648 4.4122 -0.003027 -0.003027 -0.004468 -P 1.47306 4.38095 1.4454 0.005482 -0.002668 0.012379 -P 4.38095 1.47306 1.4454 -0.002668 0.005482 0.012379 -P 4.37949 4.37949 4.41279 0.001174 0.001174 -0.003224 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41561797 stress="4.55039 -0.00077 0.00684 -0.00077 4.55039 0.00684 0.00684 0.00684 14.13372" pbc="T T T" -In 8.78274 8.78274 10.06653 -0.008236 -0.008236 0.008319 -In 8.78441 8.78441 7.50331 0.002054 0.002054 -0.009264 -In 11.66077 11.66077 8.79252 0.000843 0.000843 0.009837 -In 0.14251 8.73432 0.16807 -0.004144 -0.006374 0.004059 -In 8.73432 0.14251 0.16807 -0.006374 -0.004144 0.004059 -In 0.14363 8.8287 5.69645 -0.014629 0.005243 -0.004325 -In 11.66308 5.89957 8.78033 -0.0031 0.001783 -0.001078 -In 8.8287 0.14363 5.69645 0.005243 -0.014629 -0.004325 -In 8.82833 5.71464 0.16485 0.009814 0.007239 0.004772 -In 5.89957 11.66308 8.78033 0.001783 -0.0031 -0.001078 -In 5.71464 8.82833 0.16485 0.007239 0.009814 0.004772 -In 8.73531 5.7153 5.6996 -0.009789 0.006839 -0.005452 -In 5.7153 8.73531 5.6996 0.006839 -0.009789 -0.005452 -In 5.89961 5.89961 8.79064 -0.001273 -0.001273 0.011325 -In 2.92743 8.78135 8.78378 -0.000652 0.001574 0.005777 -In 8.78135 2.92743 8.78378 0.001574 -0.000652 0.005777 -In 8.78123 8.78123 2.93099 0.001866 0.001866 0.002832 -In 2.93568 0.02001 11.67647 0.004514 0.005313 5.2e-5 -In 0.02001 2.93568 11.67647 0.005313 0.004514 5.2e-5 -In 0.03317 0.03317 2.91231 0.000676 0.000676 -0.005959 -In 2.91738 0.02352 5.89532 -0.002293 0.004328 -0.006591 -In 0.02352 2.91738 5.89532 0.004328 -0.002293 -0.006591 -In 2.91765 5.83314 11.67433 -0.00156 -0.0053 0.003189 -In 0.03575 5.82315 2.9522 -0.002749 0.000436 -0.003022 -In 5.83314 2.91765 11.67433 -0.0053 -0.00156 0.003189 -In 5.82315 0.03575 2.9522 0.000436 -0.002749 -0.003022 -In 2.93646 5.83009 5.89649 0.006437 -0.001889 -0.01085 -In 5.83009 2.93646 5.89649 -0.001889 0.006437 -0.01085 -In 5.82298 5.82298 2.91167 -0.004112 -0.004112 -0.006181 -In 2.92528 2.92528 8.78827 0.003407 0.003407 0.001229 -In 2.93363 8.7809 2.93338 -0.007275 0.009021 0.00379 -In 8.7809 2.93363 2.93338 0.009021 -0.007275 0.00379 -In 2.92805 2.92805 2.92676 0.000206 0.000206 0.006258 -P 10.4654 10.4654 10.69681 0.007113 0.007113 0.006713 -P 10.46741 7.09815 6.87831 -0.000399 0.001614 -0.007531 -P 7.09815 10.46741 6.87831 0.001614 -0.000399 -0.007531 -P 7.09775 7.09775 10.69167 0.003074 0.003074 0.003925 -P 1.45136 10.23693 7.32883 -3.0e-6 -0.002021 -0.000257 -P 1.45212 7.32789 10.24203 -0.006219 0.000104 -0.003965 -P 10.23693 1.45136 7.32883 -0.002021 -3.0e-6 -0.000257 -P 10.26913 7.29379 1.51745 -0.005723 0.001181 0.011675 -P 7.32789 1.45212 10.24203 0.000104 -0.006219 -0.003965 -P 7.29379 10.26913 1.51745 0.001181 -0.005723 0.011675 -P 10.26828 10.26828 4.34659 -0.003246 -0.003246 -0.010759 -P 10.23531 4.40226 10.24204 0.000574 0.006993 -0.00562 -P 4.40226 10.23531 10.24204 0.006993 0.000574 -0.00562 -P 7.29453 7.29453 4.34695 0.004971 0.004971 -0.009223 -P 7.32626 4.4027 7.32852 -0.001029 0.005386 -0.00413 -P 4.4027 7.32626 7.32852 0.005386 -0.001029 -0.00413 -P 1.44804 1.44804 10.21633 0.002738 0.002738 -0.00549 -P 1.54857 10.28554 1.51279 -0.008191 0.000654 0.000589 -P 10.28554 1.54857 1.51279 0.000654 -0.008191 0.000589 -P 1.54918 7.27591 4.35353 0.003652 0.000135 0.006794 -P 1.4499 4.40324 7.35892 0.004236 -7.2e-5 -0.002017 -P 7.27591 1.54918 4.35353 0.000135 0.003652 0.006794 -P 4.40324 1.4499 7.35892 -7.2e-5 0.004236 -0.002017 -P 7.27536 4.30939 1.5079 -0.005181 0.007622 0.002587 -P 4.30939 7.27536 1.5079 0.007622 -0.005181 0.002587 -P 10.28977 4.31221 4.35552 -0.009022 -0.010715 0.000138 -P 4.31221 10.28977 4.35552 -0.010715 -0.009022 0.000138 -P 4.40421 4.40421 10.21401 0.000482 0.000482 -0.005626 -P 1.47559 1.47559 4.41318 0.004226 0.004226 -0.01227 -P 1.47272 4.38157 1.4455 0.010037 -0.005732 0.022485 -P 4.38157 1.47272 1.4455 -0.005732 0.010037 0.022485 -P 4.3805 4.3805 4.4129 -0.005452 -0.005452 -0.007806 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41612634 stress="4.54728 0.02388 0.00075 0.02388 4.54728 0.00075 0.00075 0.00075 14.10072" pbc="T T T" -In 8.78222 8.78222 10.06718 0.005867 0.005867 -0.003956 -In 8.78491 8.78491 7.50279 0.002227 0.002227 0.004107 -In 11.66069 11.66069 8.79255 0.001741 0.001741 0.007549 -In 0.14156 8.73266 0.16837 -0.002591 -0.001526 -0.000769 -In 8.73266 0.14156 0.16837 -0.001526 -0.002591 -0.000769 -In 0.14217 8.82969 5.69659 -0.00558 0.003432 -0.005776 -In 11.66266 5.89986 8.78057 -0.000353 0.00203 -0.010748 -In 8.82969 0.14217 5.69659 0.003432 -0.00558 -0.005776 -In 8.82971 5.7154 0.16547 0.002294 0.000579 0.001979 -In 5.89986 11.66266 8.78057 0.00203 -0.000353 -0.010748 -In 5.7154 8.82971 0.16547 0.000579 0.002294 0.001979 -In 8.73397 5.71639 5.69907 -0.004934 -0.00021 -0.006156 -In 5.71639 8.73397 5.69907 -0.00021 -0.004934 -0.006156 -In 5.89964 5.89964 8.79113 0.001134 0.001134 0.008103 -In 2.9273 8.78166 8.78401 0.001407 -0.002585 0.001325 -In 8.78166 2.9273 8.78401 -0.002585 0.001407 0.001325 -In 8.78119 8.78119 2.93153 0.001744 0.001744 0.001067 -In 2.93697 0.0212 11.67651 0.000723 0.00247 0.000324 -In 0.0212 2.93697 11.67651 0.00247 0.000723 0.000324 -In 0.03377 0.03377 2.91044 -0.000784 -0.000784 -0.004605 -In 2.91738 0.0236 5.89472 -0.000606 0.002576 -0.002036 -In 0.0236 2.91738 5.89472 0.002576 -0.000606 -0.002036 -In 2.91754 5.83262 11.67532 -0.000943 -0.001249 -0.000938 -In 0.03569 5.82252 2.95374 -0.00274 0.001146 0.004497 -In 5.83262 2.91754 11.67532 -0.001249 -0.000943 -0.000938 -In 5.82252 0.03569 2.95374 0.001146 -0.00274 0.004497 -In 2.93729 5.82986 5.89563 0.003532 0.000671 -0.003612 -In 5.82986 2.93729 5.89563 0.000671 0.003532 -0.003612 -In 5.82231 5.82231 2.90926 -0.001875 -0.001875 -0.000238 -In 2.92567 2.92567 8.78817 0.003887 0.003887 -0.002768 -In 2.93163 8.7818 2.93303 -0.001126 -0.0023 0.001467 -In 8.7818 2.93163 2.93303 -0.0023 -0.001126 0.001467 -In 2.928 2.928 2.92785 -0.000278 -0.000278 0.009858 -P 10.4661 10.4661 10.69769 -0.003324 -0.003324 0.005988 -P 10.46726 7.09808 6.87709 -0.001901 -0.00165 -0.001796 -P 7.09808 10.46726 6.87709 -0.00165 -0.001901 -0.001796 -P 7.09807 7.09807 10.69265 -0.002637 -0.002637 0.005418 -P 1.45168 10.23672 7.32874 -0.004655 0.002794 -0.000138 -P 1.45219 7.32766 10.24168 -0.005535 -0.002246 0.002363 -P 10.23672 1.45168 7.32874 0.002794 -0.004655 -0.000138 -P 10.26925 7.29313 1.51909 -0.003315 0.004105 0.011307 -P 7.32766 1.45219 10.24168 -0.002246 -0.005535 0.002363 -P 7.29313 10.26925 1.51909 0.004105 -0.003315 0.011307 -P 10.26887 10.26887 4.3449 -0.002482 -0.002482 -0.009095 -P 10.23534 4.40253 10.2415 0.001699 0.006741 0.001808 -P 4.40253 10.23534 10.2415 0.006741 0.001699 0.001808 -P 7.29389 7.29389 4.34509 0.003505 0.003505 -0.008993 -P 7.32637 4.40286 7.32824 -0.00276 0.00572 0.000995 -P 4.40286 7.32637 7.32824 0.00572 -0.00276 0.000995 -P 1.44849 1.44849 10.21584 0.002292 0.002292 -0.000695 -P 1.54803 10.28529 1.51135 -0.005581 0.005131 -0.004272 -P 10.28529 1.54803 1.51135 0.005131 -0.005581 -0.004272 -P 1.54921 7.27646 4.35476 -0.0026 -0.000465 0.001499 -P 1.45007 4.40357 7.35841 0.003342 -2.0e-5 -0.001281 -P 7.27646 1.54921 4.35476 -0.000465 -0.0026 0.001499 -P 4.40357 1.45007 7.35841 -2.0e-5 0.003342 -0.001281 -P 7.276 4.30938 1.50776 0.002071 0.000756 0.001221 -P 4.30938 7.276 1.50776 0.000756 0.002071 0.001221 -P 10.28809 4.31112 4.35578 -0.002209 -0.001653 0.002225 -P 4.31112 10.28809 4.35578 -0.001653 -0.002209 0.002225 -P 4.4045 4.4045 10.2142 -0.002671 -0.002671 -0.001694 -P 1.47531 1.47531 4.41275 0.003242 0.003242 -0.010742 -P 1.47345 4.38149 1.44782 0.004228 -0.003711 0.011348 -P 4.38149 1.47345 1.44782 -0.003711 0.004228 0.011348 -P 4.38075 4.38075 4.41221 -0.003992 -0.003992 -0.008975 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41623349 stress="4.54701 0.0374 -0.0025 0.0374 4.54701 -0.0025 -0.0025 -0.0025 14.08425" pbc="T T T" -In 8.78193 8.78193 10.06754 0.013311 0.013311 -0.010349 -In 8.78519 8.78519 7.50251 0.002505 0.002505 0.011142 -In 11.66065 11.66065 8.79257 0.002303 0.002303 0.006568 -In 0.14103 8.73174 0.16854 -0.001916 0.000834 -0.003323 -In 8.73174 0.14103 0.16854 0.000834 -0.001916 -0.003323 -In 0.14137 8.83023 5.69666 -0.001045 0.002721 -0.006623 -In 11.66244 5.90002 8.7807 0.000957 0.002298 -0.016126 -In 8.83023 0.14137 5.69666 0.002721 -0.001045 -0.006623 -In 8.83047 5.71582 0.16581 -0.001358 -0.002804 0.000696 -In 5.90002 11.66244 8.7807 0.002298 0.000957 -0.016126 -In 5.71582 8.83047 0.16581 -0.002804 -0.001358 0.000696 -In 8.73322 5.71699 5.69877 -0.002626 -0.003913 -0.006782 -In 5.71699 8.73322 5.69877 -0.003913 -0.002626 -0.006782 -In 5.89966 5.89966 8.7914 0.002452 0.002452 0.006751 -In 2.92723 8.78183 8.78413 0.002525 -0.004843 -0.00094 -In 8.78183 2.92723 8.78413 -0.004843 0.002525 -0.00094 -In 8.78117 8.78117 2.93182 0.001748 0.001748 -7.2e-5 -In 2.93768 0.02186 11.67653 -0.001033 0.001203 0.000467 -In 0.02186 2.93768 11.67653 0.001203 -0.001033 0.000467 -In 0.0341 0.0341 2.9094 -0.001438 -0.001438 -0.004483 -In 2.91738 0.02365 5.89438 0.000213 0.001746 0.000104 -In 0.02365 2.91738 5.89438 0.001746 0.000213 0.000104 -In 2.91748 5.83232 11.67587 -0.00069 0.000733 -0.002895 -In 0.03566 5.82217 2.9546 -0.002811 0.001348 0.009116 -In 5.83232 2.91748 11.67587 0.000733 -0.00069 -0.002895 -In 5.82217 0.03566 2.9546 0.001348 -0.002811 0.009116 -In 2.93775 5.82973 5.89515 0.00221 0.002026 -7.9e-5 -In 5.82973 2.93775 5.89515 0.002026 0.00221 -7.9e-5 -In 5.82194 5.82194 2.90792 -0.000735 -0.000735 0.002739 -In 2.92589 2.92589 8.78811 0.004343 0.004343 -0.00495 -In 2.93051 8.7823 2.93283 0.001846 -0.008344 0.00019 -In 8.7823 2.93051 2.93283 -0.008344 0.001846 0.00019 -In 2.92796 2.92796 2.92846 -0.000549 -0.000549 0.012316 -P 10.46649 10.46649 10.69817 -0.009036 -0.009036 0.005598 -P 10.46718 7.09804 6.87641 -0.002744 -0.003449 0.001339 -P 7.09804 10.46718 6.87641 -0.003449 -0.002744 0.001339 -P 7.09824 7.09824 10.6932 -0.005785 -0.005785 0.006228 -P 1.45185 10.2366 7.32869 -0.007239 0.005451 -7.3e-5 -P 1.45223 7.32754 10.24149 -0.005183 -0.003549 0.005827 -P 10.2366 1.45185 7.32869 0.005451 -0.007239 -7.3e-5 -P 10.26932 7.29276 1.52 -0.001982 0.005693 0.01111 -P 7.32754 1.45223 10.24149 -0.003549 -0.005183 0.005827 -P 7.29276 10.26932 1.52 0.005693 -0.001982 0.01111 -P 10.26919 10.26919 4.34396 -0.002077 -0.002077 -0.008188 -P 10.23536 4.40268 10.2412 0.002316 0.006616 0.005885 -P 4.40268 10.23536 10.2412 0.006616 0.002316 0.005885 -P 7.29353 7.29353 4.34405 0.002696 0.002696 -0.008865 -P 7.32643 4.40295 7.32808 -0.003726 0.005929 0.00379 -P 4.40295 7.32643 7.32808 0.005929 -0.003726 0.00379 -P 1.44873 1.44873 10.21557 0.002043 0.002043 0.001934 -P 1.54773 10.28516 1.51056 -0.004164 0.007586 -0.006965 -P 10.28516 1.54773 1.51056 0.007586 -0.004164 -0.006965 -P 1.54922 7.27677 4.35543 -0.006039 -0.000802 -0.001437 -P 1.45016 4.40375 7.35812 0.002857 -1.2e-5 -0.000902 -P 7.27677 1.54922 4.35543 -0.000802 -0.006039 -0.001437 -P 4.40375 1.45016 7.35812 -1.2e-5 0.002857 -0.000902 -P 7.27636 4.30938 1.50769 0.006049 -0.003026 0.000449 -P 4.30938 7.27636 1.50769 -0.003026 0.006049 0.000449 -P 10.28716 4.31051 4.35592 0.001536 0.003317 0.003354 -P 4.31051 10.28716 4.35592 0.003317 0.001536 0.003354 -P 4.40466 4.40466 10.21431 -0.004419 -0.004419 0.00044 -P 1.47515 1.47515 4.41251 0.002703 0.002703 -0.009912 -P 1.47385 4.38145 1.4491 0.001009 -0.002591 0.005186 -P 4.38145 1.47385 1.4491 -0.002591 0.001009 0.005186 -P 4.38089 4.38089 4.41183 -0.003193 -0.003193 -0.00964 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41651845 stress="4.52893 -0.00999 0.01837 -0.00999 4.52893 0.01837 0.01837 0.01837 14.12024" pbc="T T T" -In 8.78307 8.78307 10.06681 -0.009044 -0.009044 0.007805 -In 8.78578 8.78578 7.50341 0.001462 0.001462 -0.006402 -In 11.66085 11.66085 8.79331 0.000311 0.000311 0.010286 -In 0.14023 8.73079 0.16837 -0.000546 0.000511 0.002661 -In 8.73079 0.14023 0.16837 0.000511 -0.000546 0.002661 -In 0.14034 8.83115 5.69602 0.000708 0.000623 -0.000988 -In 11.66228 5.90045 8.77908 0.001939 -0.000861 -0.006849 -In 8.83115 0.14034 5.69602 0.000623 0.000708 -0.000988 -In 8.83118 5.71599 0.16627 -0.000455 0.002221 0.002355 -In 5.90045 11.66228 8.77908 -0.000861 0.001939 -0.006849 -In 5.71599 8.83118 0.16627 0.002221 -0.000455 0.002355 -In 8.73209 5.71724 5.69769 -0.00213 -0.002645 -0.001699 -In 5.71724 8.73209 5.69769 -0.002645 -0.00213 -0.001699 -In 5.89995 5.89995 8.79245 0.000858 0.000858 0.006873 -In 2.92742 8.78148 8.78418 0.000462 -0.00094 0.001177 -In 8.78148 2.92742 8.78418 -0.00094 0.000462 0.001177 -In 8.78133 8.78133 2.93215 0.000845 0.000845 -0.001811 -In 2.93838 0.02273 11.67661 0.001224 0.001075 0.000271 -In 0.02273 2.93838 11.67661 0.001075 0.001224 0.000271 -In 0.03432 0.03432 2.90773 -0.00112 -0.00112 -0.002023 -In 2.91741 0.02389 5.89402 -0.002373 0.001662 0.001813 -In 0.02389 2.91741 5.89402 0.001662 -0.002373 0.001813 -In 2.91733 5.83208 11.67618 -0.002054 0.000141 0.0015 -In 0.03531 5.82193 2.95656 -0.001751 -0.001059 0.002112 -In 5.83208 2.91733 11.67618 0.000141 -0.002054 0.0015 -In 5.82193 0.03531 2.95656 -0.001059 -0.001751 0.002112 -In 2.93852 5.82981 5.89461 0.001233 0.002885 0.001885 -In 5.82981 2.93852 5.89461 0.002885 0.001233 0.001885 -In 5.82144 5.82144 2.90672 0.001363 0.001363 -0.001464 -In 2.92662 2.92662 8.7875 -0.000931 -0.000931 -0.003247 -In 2.92946 8.78195 2.93263 -0.002544 0.002416 -0.002341 -In 8.78195 2.92946 2.93263 0.002416 -0.002544 -0.002341 -In 2.92787 2.92787 2.9305 -0.000958 -0.000958 -0.001995 -P 10.46593 10.46593 10.69934 0.002824 0.002824 0.001114 -P 10.46678 7.09762 6.87578 -0.007428 0.003011 -0.005235 -P 7.09762 10.46678 6.87578 0.003011 -0.007428 -0.005235 -P 7.0978 7.0978 10.6945 0.009494 0.009494 0.001085 -P 1.45126 10.23707 7.32863 -0.002646 0.000974 0.001005 -P 1.45171 7.32701 10.24192 -0.002507 -0.003059 -0.001418 -P 10.23707 1.45126 7.32863 0.000974 -0.002646 0.001005 -P 10.26918 7.29297 1.52225 0.00228 -0.000659 0.000603 -P 7.32701 1.45171 10.24192 -0.003059 -0.002507 -0.001418 -P 7.29297 10.26918 1.52225 -0.000659 0.00228 0.000603 -P 10.26933 10.26933 4.34199 0.001756 0.001756 -0.001514 -P 10.23564 4.40358 10.24151 0.004398 0.001736 -0.000881 -P 4.40358 10.23564 10.24151 0.001736 0.004398 -0.000881 -P 7.29343 7.29343 4.34191 -0.000952 -0.000952 -0.000822 -P 7.32609 4.40371 7.32832 -0.002983 0.003399 0.00209 -P 4.40371 7.32609 7.32832 0.003399 -0.002983 0.00209 -P 1.44923 1.44923 10.21548 0.004369 0.004369 0.000362 -P 1.54693 10.28585 1.50889 0.005552 -0.003858 -0.000761 -P 10.28585 1.54693 1.50889 -0.003858 0.005552 -0.000761 -P 1.54858 7.27703 4.35604 -0.002275 -0.00035 0.000877 -P 1.45058 4.40395 7.3577 0.002983 -0.000571 -0.004037 -P 7.27703 1.54858 4.35604 -0.00035 -0.002275 0.000877 -P 4.40395 1.45058 7.3577 -0.000571 0.002983 -0.004037 -P 7.27743 4.30904 1.50765 -0.002093 -0.002564 -0.002642 -P 4.30904 7.27743 1.50765 -0.002564 -0.002093 -0.002642 -P 10.28628 4.3102 4.35646 0.001268 -0.002065 0.000618 -P 4.3102 10.28628 4.35646 -0.002065 0.001268 0.000618 -P 4.40436 4.40436 10.21448 -0.000719 -0.000719 0.002818 -P 1.47527 1.47527 4.41114 -0.004738 -0.004738 0.003624 -P 1.47442 4.38111 1.45111 -0.003333 0.003058 -0.001542 -P 4.38111 1.47442 1.45111 0.003058 -0.003333 -0.001542 -P 4.38069 4.38069 4.41034 0.003171 0.003171 0.004167 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41651996 stress="4.53186 -0.0117 0.0191 -0.0117 4.53186 0.0191 0.0191 0.0191 14.12533" pbc="T T T" -In 8.78317 8.78317 10.06675 -0.010677 -0.010677 0.00917 -In 8.78583 8.78583 7.50348 0.001552 0.001552 -0.007697 -In 11.66087 11.66087 8.79337 0.000167 0.000167 0.010571 -In 0.14016 8.73072 0.16835 -0.000535 0.000399 0.0031 -In 8.73072 0.14016 0.16835 0.000399 -0.000535 0.0031 -In 0.14026 8.83122 5.69597 0.000736 0.000547 -0.000568 -In 11.66227 5.90049 8.77895 0.001982 -0.001049 -0.006234 -In 8.83122 0.14026 5.69597 0.000547 0.000736 -0.000568 -In 8.83124 5.716 0.16631 -0.000278 0.002609 0.002538 -In 5.90049 11.66227 8.77895 -0.001049 0.001982 -0.006234 -In 5.716 8.83124 0.16631 0.002609 -0.000278 0.002538 -In 8.732 5.71726 5.69761 -0.002186 -0.002541 -0.001393 -In 5.71726 8.732 5.69761 -0.002541 -0.002186 -0.001393 -In 5.89997 5.89997 8.79254 0.000758 0.000758 0.007011 -In 2.92744 8.78145 8.78418 0.000263 -0.000596 0.001362 -In 8.78145 2.92744 8.78418 -0.000596 0.000263 0.001362 -In 8.78135 8.78135 2.93218 0.000794 0.000794 -0.001923 -In 2.93843 0.0228 11.67661 0.001473 0.001181 0.000254 -In 0.0228 2.93843 11.67661 0.001181 0.001473 0.000254 -In 0.03434 0.03434 2.9076 -0.001063 -0.001063 -0.00209 -In 2.91741 0.02391 5.89399 -0.002557 0.001691 0.001932 -In 0.02391 2.91741 5.89399 0.001691 -0.002557 0.001932 -In 2.91732 5.83206 11.6762 -0.002177 6.8e-5 0.00188 -In 0.03529 5.82191 2.95672 -0.001683 -0.001271 0.001745 -In 5.83206 2.91732 11.6762 6.8e-5 -0.002177 0.00188 -In 5.82191 0.03529 2.95672 -0.001271 -0.001683 0.001745 -In 2.93858 5.82982 5.89456 0.001225 0.002932 0.002008 -In 5.82982 2.93858 5.89456 0.002932 0.001225 0.002008 -In 5.8214 5.8214 2.90662 0.001469 0.001469 -0.001975 -In 2.92668 2.92668 8.78745 -0.00126 -0.00126 -0.003181 -In 2.92938 8.78192 2.93261 -0.003021 0.003243 -0.002561 -In 8.78192 2.92938 2.93261 0.003243 -0.003021 -0.002561 -In 2.92786 2.92786 2.93067 -0.001019 -0.001019 -0.002897 -P 10.46588 10.46588 10.69943 0.00367 0.00367 0.000769 -P 10.46675 7.09759 6.87573 -0.007747 0.003489 -0.00571 -P 7.09759 10.46675 6.87573 0.003489 -0.007747 -0.00571 -P 7.09776 7.09776 10.69461 0.010574 0.010574 0.000623 -P 1.45121 10.23711 7.32863 -0.002318 0.000654 0.001066 -P 1.45167 7.32697 10.24195 -0.002311 -0.003001 -0.001975 -P 10.23711 1.45121 7.32863 0.000654 -0.002318 0.001066 -P 10.26917 7.29299 1.52243 0.002578 -0.001144 -0.000222 -P 7.32697 1.45167 10.24195 -0.003001 -0.002311 -0.001975 -P 7.29299 10.26917 1.52243 -0.001144 0.002578 -0.000222 -P 10.26934 10.26934 4.34184 0.001987 0.001987 -0.000929 -P 10.23566 4.40366 10.24154 0.004538 0.001362 -0.00137 -P 4.40366 10.23566 10.24154 0.001362 0.004538 -0.00137 -P 7.29342 7.29342 4.34174 -0.001221 -0.001221 -0.000122 -P 7.32606 4.40377 7.32834 -0.002941 0.003191 0.001924 -P 4.40377 7.32606 7.32834 0.003191 -0.002941 0.001924 -P 1.44927 1.44927 10.21547 0.004528 0.004528 0.000287 -P 1.54687 10.2859 1.50876 0.006274 -0.004717 -0.000174 -P 10.2859 1.54687 1.50876 -0.004717 0.006274 -0.000174 -P 1.54852 7.27705 4.35609 -0.002014 -0.00033 0.000973 -P 1.45061 4.40397 7.35767 0.003008 -0.00061 -0.004295 -P 7.27705 1.54852 4.35609 -0.00033 -0.002014 0.000973 -P 4.40397 1.45061 7.35767 -0.00061 0.003008 -0.004295 -P 7.27751 4.30901 1.50765 -0.002771 -0.002529 -0.00286 -P 4.30901 7.27751 1.50765 -0.002529 -0.002771 -0.00286 -P 10.28621 4.31017 4.3565 0.0013 -0.002426 0.000401 -P 4.31017 10.28621 4.3565 -0.002426 0.0013 0.000401 -P 4.40433 4.40433 10.2145 -0.000445 -0.000445 0.002988 -P 1.47528 1.47528 4.41103 -0.005229 -0.005229 0.004671 -P 1.47446 4.38109 1.45128 -0.003683 0.003479 -0.002092 -P 4.38109 1.47446 1.45128 0.003479 -0.003683 -0.002092 -P 4.38068 4.38068 4.41022 0.00363 0.00363 0.005266 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41670613 stress="4.55216 -0.01648 0.01408 -0.01648 4.55216 0.01408 0.01408 0.01408 14.10056" pbc="T T T" -In 8.78261 8.78261 10.06737 0.00391 0.00391 -0.003915 -In 8.78634 8.78634 7.50313 0.001642 0.001642 0.005169 -In 11.661 11.661 8.79497 0.000799 0.000799 0.003977 -In 0.13965 8.73023 0.1686 0.001768 -0.00036 0.00112 -In 8.73023 0.13965 0.1686 -0.00036 0.001768 0.00112 -In 0.13976 8.8318 5.69554 0.000981 0.000202 0.002971 -In 11.66241 5.90061 8.77734 -4.3e-5 -0.001386 -0.002496 -In 8.8318 0.13976 5.69554 0.000202 0.000981 0.002971 -In 8.83161 5.71639 0.16685 0.002555 -0.000876 0.002102 -In 5.90061 11.66241 8.77734 -0.001386 -4.3e-5 -0.002496 -In 5.71639 8.83161 0.16685 -0.000876 0.002555 0.002102 -In 8.73113 5.71712 5.69684 -0.002124 -0.003007 0.000129 -In 5.71712 8.73113 5.69684 -0.003007 -0.002124 0.000129 -In 5.90022 5.90022 8.79391 -0.000103 -0.000103 0.007119 -In 2.92757 8.7812 8.78435 -0.000674 0.002343 0.001796 -In 8.7812 2.92757 8.78435 0.002343 -0.000674 0.001796 -In 8.78153 8.78153 2.93215 -0.000298 -0.000298 -0.000808 -In 2.93899 0.02343 11.67668 0.002334 -0.000271 -0.001173 -In 0.02343 2.93899 11.67668 -0.000271 0.002334 -0.001173 -In 0.03434 0.03434 2.90643 -0.00014 -0.00014 -0.003765 -In 2.91714 0.02424 5.894 -0.003322 -0.001446 0.003036 -In 0.02424 2.91714 5.894 -0.001446 -0.003322 0.003036 -In 2.91699 5.83192 11.67658 -0.00317 -0.000599 -0.000196 -In 0.0349 5.82163 2.95802 -0.000332 -0.001931 -0.001536 -In 5.83192 2.91699 11.67658 -0.000599 -0.00317 -0.000196 -In 5.82163 0.0349 2.95802 -0.001931 -0.000332 -0.001536 -In 2.93914 5.83019 5.89448 0.0012 0.003023 0.000829 -In 5.83019 2.93914 5.89448 0.003023 0.0012 0.000829 -In 5.82128 5.82128 2.90572 0.000778 0.000778 -0.003483 -In 2.92694 2.92694 8.78675 -0.000121 -0.000121 -0.000811 -In 2.92845 8.78209 2.93221 0.000282 0.001103 0.001623 -In 8.78209 2.92845 2.93221 0.001103 0.000282 0.001623 -In 2.92769 2.92769 2.93149 -0.000398 -0.000398 -0.005669 -P 10.46598 10.46598 10.70017 -0.002575 -0.002575 0.000788 -P 10.46566 7.09774 6.87475 -0.002711 0.00257 -0.006808 -P 7.09774 10.46566 6.87475 0.00257 -0.002711 -0.006808 -P 7.0987 7.0987 10.69541 0.000186 0.000186 0.002527 -P 1.45061 10.23745 7.32871 0.00105 -0.001771 0.004381 -P 1.45111 7.32633 10.24197 -0.000366 0.000367 -0.004171 -P 10.23745 1.45061 7.32871 -0.001771 0.00105 0.004381 -P 10.26938 7.29298 1.52367 0.002639 -0.003143 -0.003811 -P 7.32633 1.45111 10.24197 0.000367 -0.000366 -0.004171 -P 7.29298 10.26938 1.52367 -0.003143 0.002639 -0.003811 -P 10.26964 10.26964 4.34063 0.001838 0.001838 0.002159 -P 10.23632 4.40431 10.24156 0.000761 -0.000261 -0.004183 -P 4.40431 10.23632 10.24156 -0.000261 0.000761 -0.004183 -P 7.29323 7.29323 4.34052 -0.001154 -0.001154 0.001923 -P 7.32554 4.40455 7.32869 0.001032 0.0001 0.002876 -P 4.40455 7.32554 7.32869 0.0001 0.001032 0.002876 -P 1.45006 1.45006 10.21545 0.002973 0.002973 0.001982 -P 1.54712 10.28576 1.5078 0.003511 -0.001711 3.1e-5 -P 10.28576 1.54712 1.5078 -0.001711 0.003511 3.1e-5 -P 1.54793 7.27715 4.35654 0.003587 0.000846 0.000184 -P 1.45119 4.40402 7.35695 0.00124 -0.000644 -0.004375 -P 7.27715 1.54793 4.35654 0.000846 0.003587 0.000184 -P 4.40402 1.45119 7.35695 -0.000644 0.00124 -0.004375 -P 7.2778 4.30853 1.50731 -0.00252 -0.000647 -0.001155 -P 4.30853 7.2778 1.50731 -0.000647 -0.00252 -0.001155 -P 10.28586 4.30972 4.35684 -0.000837 -0.005916 9.3e-5 -P 4.30972 10.28586 4.35684 -0.005916 -0.000837 9.3e-5 -P 4.40411 4.40411 10.21493 0.000383 0.000383 0.003233 -P 1.47477 1.47477 4.41079 -0.004255 -0.004255 0.004118 -P 1.47437 4.38129 1.45217 -0.003226 0.003135 -0.001464 -P 4.38129 1.47437 1.45217 0.003135 -0.003226 -0.001464 -P 4.38098 4.38098 4.40997 0.003199 0.003199 0.005849 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41673275 stress="4.56003 -0.01796 0.01231 -0.01796 4.56003 0.01231 0.01231 0.01231 14.09295" pbc="T T T" -In 8.78242 8.78242 10.06758 0.008963 0.008963 -0.00842 -In 8.78651 8.78651 7.50301 0.001869 0.001869 0.009561 -In 11.66105 11.66105 8.79552 0.001053 0.001053 0.001993 -In 0.13947 8.73006 0.16869 0.002371 -0.000819 0.000494 -In 8.73006 0.13947 0.16869 -0.000819 0.002371 0.000494 -In 0.13959 8.832 5.69539 0.000852 0.000299 0.004034 -In 11.66246 5.90066 8.77678 -0.000745 -0.001463 -0.001516 -In 8.832 0.13959 5.69539 0.000299 0.000852 0.004034 -In 8.83174 5.71652 0.16704 0.00371 -0.001971 0.002185 -In 5.90066 11.66246 8.77678 -0.001463 -0.000745 -0.001516 -In 5.71652 8.83174 0.16704 -0.001971 0.00371 0.002185 -In 8.73082 5.71707 5.69658 -0.002215 -0.003185 0.000563 -In 5.71707 8.73082 5.69658 -0.003185 -0.002215 0.000563 -In 5.90031 5.90031 8.79439 -0.000322 -0.000322 0.007514 -In 2.92762 8.7811 8.78442 -0.000903 0.003197 0.002055 -In 8.7811 2.92762 8.78442 0.003197 -0.000903 0.002055 -In 8.78159 8.78159 2.93214 -0.000543 -0.000543 -0.00041 -In 2.93918 0.02365 11.67671 0.002835 -0.000545 -0.001632 -In 0.02365 2.93918 11.67671 -0.000545 0.002835 -0.001632 -In 0.03434 0.03434 2.90602 0.000182 0.000182 -0.004744 -In 2.91705 0.02435 5.894 -0.003713 -0.002399 0.003405 -In 0.02435 2.91705 5.894 -0.002399 -0.003713 0.003405 -In 2.91688 5.83188 11.67672 -0.003671 -0.000924 -0.00073 -In 0.03477 5.82153 2.95848 7.9e-5 -0.002205 -0.002503 -In 5.83188 2.91688 11.67672 -0.000924 -0.003671 -0.00073 -In 5.82153 0.03477 2.95848 -0.002205 7.9e-5 -0.002503 -In 2.93934 5.83032 5.89445 0.001416 0.003191 0.000351 -In 5.83032 2.93934 5.89445 0.003191 0.001416 0.000351 -In 5.82124 5.82124 2.90541 0.000464 0.000464 -0.004325 -In 2.92703 2.92703 8.78651 0.000362 0.000362 -0.000163 -In 2.92812 8.78215 2.93207 0.001164 0.000365 0.002972 -In 8.78215 2.92812 2.93207 0.000365 0.001164 0.002972 -In 2.92764 2.92764 2.93177 -0.00022 -0.00022 -0.006422 -P 10.46601 10.46601 10.70043 -0.004742 -0.004742 0.000812 -P 10.46528 7.09779 6.8744 -0.000963 0.002238 -0.007179 -P 7.09779 10.46528 6.8744 0.002238 -0.000963 -0.007179 -P 7.09902 7.09902 10.69569 -0.003443 -0.003443 0.003188 -P 1.4504 10.23756 7.32874 0.002199 -0.00261 0.005521 -P 1.45092 7.32611 10.24197 0.000299 0.001523 -0.004935 -P 10.23756 1.4504 7.32874 -0.00261 0.002199 0.005521 -P 10.26945 7.29298 1.5241 0.002638 -0.003837 -0.005052 -P 7.32611 1.45092 10.24197 0.001523 0.000299 -0.004935 -P 7.29298 10.26945 1.5241 -0.003837 0.002638 -0.005052 -P 10.26974 10.26974 4.34021 0.001764 0.001764 0.003227 -P 10.23655 4.40454 10.24156 -0.000556 -0.000833 -0.00515 -P 4.40454 10.23655 10.24156 -0.000833 -0.000556 -0.00515 -P 7.29316 7.29316 4.3401 -0.001143 -0.001143 0.002637 -P 7.32536 4.40482 7.32881 0.002398 -0.000986 0.003198 -P 4.40482 7.32536 7.32881 -0.000986 0.002398 0.003198 -P 1.45034 1.45034 10.21544 0.002416 0.002416 0.002581 -P 1.54721 10.28571 1.50747 0.002535 -0.000676 0.000119 -P 10.28571 1.54721 1.50747 -0.000676 0.002535 0.000119 -P 1.54773 7.27719 4.35669 0.005504 0.00124 -0.000107 -P 1.45139 4.40403 7.3567 0.000618 -0.000667 -0.004406 -P 7.27719 1.54773 4.35669 0.00124 0.005504 -0.000107 -P 4.40403 1.45139 7.3567 -0.000667 0.000618 -0.004406 -P 7.2779 4.30837 1.50719 -0.002459 -5.0e-6 -0.00057 -P 4.30837 7.2779 1.50719 -5.0e-6 -0.002459 -0.00057 -P 10.28574 4.30957 4.35696 -0.00157 -0.007117 -1.7e-5 -P 4.30957 10.28574 4.35696 -0.007117 -0.00157 -1.7e-5 -P 4.40403 4.40403 10.21508 0.00066 0.00066 0.003323 -P 1.47459 1.47459 4.41071 -0.0039 -0.0039 0.003919 -P 1.47434 4.38136 1.45249 -0.003082 0.002997 -0.001254 -P 4.38136 1.47434 1.45249 0.002997 -0.003082 -0.001254 -P 4.38108 4.38108 4.40988 0.003033 0.003033 0.006039 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.31567038 stress="5.20131 0.46634 -0.09662 0.46634 5.20131 -0.09662 -0.09662 -0.09662 13.94604" pbc="T T T" -In 8.7809 8.7809 10.07488 -0.009865 -0.009865 -0.186417 -In 8.78079 8.78079 7.48842 0.005736 0.005736 0.192693 -In 11.66292 11.66292 8.7885 -0.019973 -0.019973 0.002601 -In 0.15679 8.74448 0.19608 -0.044746 -0.00543 -0.071512 -In 8.74448 0.15679 0.19608 -0.00543 -0.044746 -0.071512 -In 0.15543 8.81779 5.66194 -0.05987 0.016739 0.144585 -In 11.66325 5.89815 8.77537 -0.018806 0.023281 -0.038617 -In 8.81779 0.15543 5.66194 0.016739 -0.05987 0.144585 -In 8.81823 5.69926 0.19444 0.028132 0.081561 -0.105351 -In 5.89815 11.66325 8.77537 0.023281 -0.018806 -0.038617 -In 5.69926 8.81823 0.19444 0.081561 0.028132 -0.105351 -In 8.74397 5.70006 5.66391 -0.03743 0.078847 0.165659 -In 5.70006 8.74397 5.66391 0.078847 -0.03743 0.165659 -In 5.89861 5.89861 8.78831 0.015835 0.015835 0.009062 -In 2.92928 8.78084 8.78189 -0.008679 -0.003179 -0.008022 -In 8.78084 2.92928 8.78189 -0.003179 -0.008679 -0.008022 -In 8.78103 8.78103 2.94381 -0.001784 -0.001784 -0.128239 -In 2.93182 0.00604 11.70294 0.002752 0.020043 -0.061198 -In 0.00604 2.93182 11.70294 0.020043 0.002752 -0.061198 -In 0.01989 0.01989 2.93816 0.056112 0.056112 -0.11332 -In 2.91901 0.01082 5.86558 -0.066163 0.100746 0.151949 -In 0.01082 2.91901 5.86558 0.100746 -0.066163 0.151949 -In 2.91976 5.84483 11.69882 -0.031597 -0.054807 -0.098352 -In 0.02725 5.82869 2.9555 0.046142 0.029644 -0.169216 -In 5.84483 2.91976 11.69882 -0.054807 -0.031597 -0.098352 -In 5.82869 0.02725 2.9555 0.029644 0.046142 -0.169216 -In 2.93307 5.84583 5.86218 0.029152 -0.072642 0.139079 -In 5.84583 2.93307 5.86218 -0.072642 0.029152 0.139079 -In 5.83448 5.83448 2.93947 -0.04727 -0.04727 -0.06603 -In 2.92095 2.92095 8.78654 0.040782 0.040782 -0.045083 -In 2.95898 8.7686 2.95215 -0.073741 0.107287 -0.085796 -In 8.7686 2.95898 2.95215 0.107287 -0.073741 -0.085796 -In 2.93227 2.93227 2.9189 -0.025656 -0.025656 0.026694 -P 10.4602 10.4602 10.70356 0.052315 0.052315 0.034079 -P 10.45994 7.10115 6.85526 0.0627 -0.023772 0.045208 -P 7.10115 10.45994 6.85526 -0.023772 0.0627 0.045208 -P 7.10052 7.10052 10.70371 -0.036232 -0.036232 0.005608 -P 1.45078 10.22946 7.31136 0.001036 0.01459 0.014832 -P 1.4507 7.33109 10.24817 0.002895 0.002438 0.025165 -P 10.22946 1.45078 7.31136 0.01459 0.001036 0.014832 -P 10.26467 7.29572 1.52954 -0.006431 0.013081 -0.06348 -P 7.33109 1.4507 10.24817 0.002438 0.002895 0.025165 -P 7.29572 10.26467 1.52954 0.013081 -0.006431 -0.06348 -P 10.25909 10.25909 4.34418 0.010917 0.010917 0.090237 -P 10.23055 4.40436 10.24902 0.009862 -0.007922 0.02899 -P 4.40436 10.23055 10.24902 -0.007922 0.009862 0.02899 -P 7.30177 7.30177 4.34368 -0.001611 -0.001611 0.089808 -P 7.33082 4.40419 7.31047 -0.010759 -0.004778 0.010181 -P 4.40419 7.33082 7.31047 -0.004778 -0.010759 0.010181 -P 1.44349 1.44349 10.23276 0.013181 0.013181 0.002011 -P 1.5644 10.27319 1.56858 -0.119549 0.104812 -0.234482 -P 10.27319 1.5644 1.56858 0.104812 -0.119549 -0.234482 -P 1.55569 7.27701 4.31171 -0.073749 -0.067829 0.257684 -P 1.44553 4.40966 7.32998 0.043297 -0.046115 0.078919 -P 7.27701 1.55569 4.31171 -0.067829 -0.073749 0.257684 -P 4.40966 1.44553 7.32998 -0.046115 0.043297 0.078919 -P 7.26789 4.30855 1.55011 -0.073256 0.11143 -0.229531 -P 4.30855 7.26789 1.55011 0.11143 -0.073256 -0.229531 -P 10.30187 4.31299 4.32646 -0.041715 0.01432 0.172138 -P 4.31299 10.30187 4.32646 0.01432 -0.041715 0.172138 -P 4.4087 4.4087 10.22999 -0.044687 -0.044687 -0.03256 -P 1.4739 1.4739 4.39716 0.044434 0.044434 0.061729 -P 1.46722 4.38783 1.46117 0.019578 -0.026082 -0.077 -P 4.38783 1.46722 1.46117 -0.026082 0.019578 -0.077 -P 4.38374 4.38374 4.39939 -0.037555 -0.037555 0.073462 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41692986 stress="4.56288 0.00977 0.02362 0.00977 4.56288 0.02362 0.02362 0.02362 14.11639" pbc="T T T" -In 8.78303 8.78303 10.06709 -0.000887 -0.000887 0.004325 -In 8.78716 8.78716 7.50386 0.001225 0.001225 -0.003928 -In 11.66128 11.66128 8.79709 0.001181 0.001181 -0.001261 -In 0.13933 8.72956 0.16896 0.004991 -0.000984 -0.002463 -In 8.72956 0.13933 0.16896 -0.000984 0.004991 -0.002463 -In 0.13928 8.83251 5.69552 0.003899 0.000606 0.00211 -In 11.66248 5.90059 8.77526 -0.002029 0.000573 -0.004415 -In 8.83251 0.13928 5.69552 0.000606 0.003899 0.00211 -In 8.83249 5.71661 0.16775 0.001159 -0.005356 -0.002981 -In 5.90059 11.66248 8.77526 0.000573 -0.002029 -0.004415 -In 5.71661 8.83249 0.16775 -0.005356 0.001159 -0.002981 -In 8.72982 5.71657 5.69601 0.000156 -0.003217 0.000119 -In 5.71657 8.72982 5.69601 -0.003217 0.000156 0.000119 -In 5.90048 5.90048 8.79643 -0.000599 -0.000599 0.000623 -In 2.92763 8.78127 8.78481 0.000522 0.001171 0.000672 -In 8.78127 2.92763 8.78481 0.001171 0.000522 0.000672 -In 8.78168 8.78168 2.93206 -0.000596 -0.000596 0.000209 -In 2.93998 0.0241 11.67657 0.002252 -0.002804 -0.002714 -In 0.0241 2.93998 11.67657 -0.002804 0.002252 -0.002714 -In 0.03436 0.03436 2.90448 -0.000126 -0.000126 -0.00268 -In 2.91637 0.02434 5.89442 -0.003443 -0.003908 0.002669 -In 0.02434 2.91637 5.89442 -0.003908 -0.003443 0.002669 -In 2.91617 5.83166 11.67695 -0.002729 0.001623 -0.003476 -In 0.03446 5.82103 2.95926 0.000235 -6.2e-5 0.002799 -In 5.83166 2.91617 11.67695 0.001623 -0.002729 -0.003476 -In 5.82103 0.03446 2.95926 -6.2e-5 0.000235 0.002799 -In 2.93998 5.83101 5.89443 0.002043 0.002253 0.000814 -In 5.83101 2.93998 5.89443 0.002253 0.002043 0.000814 -In 5.8212 5.8212 2.90414 -0.000576 -0.000576 0.00035 -In 2.9273 2.9273 8.78591 0.002833 0.002833 0.000442 -In 2.92749 8.78233 2.9321 0.003757 -0.004735 -7.8e-5 -In 8.78233 2.92749 2.9321 -0.004735 0.003757 -7.8e-5 -In 2.92747 2.92747 2.93169 0.000804 0.000804 0.001987 -P 10.46553 10.46553 10.70114 0.00117 0.00117 0.004134 -P 10.46426 7.09819 6.87272 0.001027 -0.002609 -0.001121 -P 7.09819 10.46426 6.87272 -0.002609 0.001027 -0.001121 -P 7.09939 7.09939 10.69673 0.003063 0.003063 0.00385 -P 1.45017 10.23753 7.32947 0.000117 -0.00125 0.005906 -P 1.45049 7.32577 10.2414 0.000377 0.002106 -0.002902 -P 10.23753 1.45017 7.32947 -0.00125 0.000117 0.005906 -P 10.26994 7.29252 1.52453 0.000763 -0.000268 -0.001617 -P 7.32577 1.45049 10.2414 0.002106 0.000377 -0.002902 -P 7.29252 10.26994 1.52453 -0.000268 0.000763 -0.001617 -P 10.2702 10.2702 4.3396 0.000886 0.000886 0.001389 -P 10.23703 4.40499 10.24096 -0.002472 -6.9e-5 -0.001804 -P 4.40499 10.23703 10.24096 -6.9e-5 -0.002472 -0.001804 -P 7.29286 7.29286 4.3394 -0.000973 -0.000973 9.4e-5 -P 7.32521 4.40535 7.32949 0.002606 -0.00222 0.006258 -P 4.40535 7.32521 7.32949 -0.00222 0.002606 0.006258 -P 1.45128 1.45128 10.21573 -0.000604 -0.000604 0.00282 -P 1.54772 10.28551 1.50669 0.000156 0.001987 -0.001513 -P 10.28551 1.54772 1.50669 0.001987 0.000156 -0.001513 -P 1.5479 7.27743 4.35705 0.000458 0.000112 -0.00044 -P 1.45194 4.40399 7.35558 -0.001187 0.000102 -0.001038 -P 7.27743 1.5479 4.35705 0.000112 0.000458 -0.00044 -P 4.40399 1.45194 7.35558 0.000102 -0.001187 -0.001038 -P 7.27785 4.30797 1.50684 0.002091 -0.001614 3.2e-5 -P 4.30797 7.27785 1.50684 -0.001614 0.002091 3.2e-5 -P 10.28526 4.30834 4.35725 0.001171 -0.000904 0.002246 -P 4.30834 10.28526 4.35725 -0.000904 0.001171 0.002246 -P 4.40393 4.40393 10.21583 -0.001918 -0.001918 0.00208 -P 1.47369 1.47369 4.41097 0.001206 0.001206 -0.003072 -P 1.47389 4.38189 1.45308 -0.000178 -0.001406 -0.001089 -P 4.38189 1.47389 1.45308 -0.001406 -0.000178 -0.001089 -P 4.38169 4.38169 4.4104 -0.000958 -0.000958 -0.003318 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41695404 stress="4.56491 0.0166 0.02652 0.0166 4.56491 0.02652 0.02652 0.02652 14.12386" pbc="T T T" -In 8.78319 8.78319 10.06696 -0.003037 -0.003037 0.007167 -In 8.78733 8.78733 7.50408 0.001363 0.001363 -0.007066 -In 11.66134 11.66134 8.7975 0.001354 0.001354 -0.001326 -In 0.13929 8.72943 0.16903 0.005559 -0.001436 -0.003032 -In 8.72943 0.13929 0.16903 -0.001436 0.005559 -0.003032 -In 0.1392 8.83265 5.69556 0.00445 0.001091 0.001692 -In 11.66249 5.90057 8.77486 -0.002365 0.001076 -0.005655 -In 8.83265 0.1392 5.69556 0.001091 0.00445 0.001692 -In 8.83269 5.71663 0.16794 0.000785 -0.006225 -0.004063 -In 5.90057 11.66249 8.77486 0.001076 -0.002365 -0.005655 -In 5.71663 8.83269 0.16794 -0.006225 0.000785 -0.004063 -In 8.72956 5.71643 5.69586 0.000187 -0.003596 -0.000431 -In 5.71643 8.72956 5.69586 -0.003596 0.000187 -0.000431 -In 5.90052 5.90052 8.79697 -0.000615 -0.000615 -0.000356 -In 2.92763 8.78132 8.78491 0.000902 0.000776 0.000636 -In 8.78132 2.92763 8.78491 0.000776 0.000902 0.000636 -In 8.7817 8.7817 2.93204 -0.000565 -0.000565 0.000278 -In 2.94019 0.02422 11.67654 0.002638 -0.003062 -0.003096 -In 0.02422 2.94019 11.67654 -0.003062 0.002638 -0.003096 -In 0.03437 0.03437 2.90408 -0.000201 -0.000201 -0.002621 -In 2.9162 0.02433 5.89453 -0.003713 -0.004321 0.002663 -In 0.02433 2.9162 5.89453 -0.004321 -0.003713 0.002663 -In 2.91598 5.8316 11.67701 -0.002974 0.002141 -0.004059 -In 0.03438 5.8209 2.95946 3.5e-5 0.000151 0.004688 -In 5.8316 2.91598 11.67701 0.002141 -0.002974 -0.004059 -In 5.8209 0.03438 2.95946 0.000151 3.5e-5 0.004688 -In 2.94015 5.8312 5.89442 0.002604 0.00246 0.000876 -In 5.8312 2.94015 5.89442 0.00246 0.002604 0.000876 -In 5.82119 5.82119 2.90381 -0.000878 -0.000878 0.000781 -In 2.92737 2.92737 8.78575 0.00367 0.00367 0.000181 -In 2.92732 8.78238 2.9321 0.004121 -0.005994 -0.000896 -In 8.78238 2.92732 2.9321 -0.005994 0.004121 -0.000896 -In 2.92743 2.92743 2.93167 0.000999 0.000999 0.004091 -P 10.4654 10.4654 10.70133 0.002703 0.002703 0.004978 -P 10.46399 7.09829 6.87228 0.001562 -0.003871 0.000448 -P 7.09829 10.46399 6.87228 -0.003871 0.001562 0.000448 -P 7.09949 7.09949 10.69701 0.004742 0.004742 0.003988 -P 1.45011 10.23752 7.32966 -0.000417 -0.000888 0.00599 -P 1.45038 7.32567 10.24124 0.000406 0.002264 -0.002397 -P 10.23752 1.45011 7.32966 -0.000888 -0.000417 0.00599 -P 10.27007 7.29239 1.52464 0.000265 0.000647 -0.000749 -P 7.32567 1.45038 10.24124 0.002264 0.000406 -0.002397 -P 7.29239 10.27007 1.52464 0.000647 0.000265 -0.000749 -P 10.27033 10.27033 4.33943 0.000652 0.000652 0.000879 -P 10.23716 4.40511 10.2408 -0.002966 0.000116 -0.000965 -P 4.40511 10.23716 10.2408 0.000116 -0.002966 -0.000965 -P 7.29278 7.29278 4.33922 -0.000946 -0.000946 -0.00061 -P 7.32518 4.40549 7.32967 0.00267 -0.002551 0.007008 -P 4.40549 7.32518 7.32967 -0.002551 0.00267 0.007008 -P 1.45153 1.45153 10.21581 -0.001401 -0.001401 0.002859 -P 1.54786 10.28545 1.50648 -0.000475 0.002674 -0.00195 -P 10.28545 1.54786 1.50648 0.002674 -0.000475 -0.00195 -P 1.54794 7.27749 4.35715 -0.000839 -0.000183 -0.000544 -P 1.45208 4.40398 7.35528 -0.001665 0.000302 -0.000179 -P 7.27749 1.54794 4.35715 -0.000183 -0.000839 -0.000544 -P 4.40398 1.45208 7.35528 0.000302 -0.001665 -0.000179 -P 7.27783 4.30787 1.50674 0.003263 -0.002025 0.000166 -P 4.30787 7.27783 1.50674 -0.002025 0.003263 0.000166 -P 10.28513 4.30802 4.35732 0.001882 0.000721 0.002806 -P 4.30802 10.28513 4.35732 0.000721 0.001882 0.002806 -P 4.4039 4.4039 10.21603 -0.002586 -0.002586 0.001724 -P 1.47345 1.47345 4.41104 0.00254 0.00254 -0.004917 -P 1.47377 4.38202 1.45324 0.000573 -0.002564 -0.001085 -P 4.38202 1.47377 1.45324 -0.002564 0.000573 -0.001085 -P 4.38185 4.38185 4.41054 -0.001984 -0.001984 -0.005777 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41709519 stress="4.56733 0.00383 0.028 0.00383 4.56733 0.028 0.028 0.028 14.10131" pbc="T T T" -In 8.78334 8.78334 10.06738 6.5e-5 6.5e-5 0.000645 -In 8.78802 8.78802 7.50396 0.001096 0.001096 -0.001844 -In 11.6617 11.6617 8.79865 -0.000387 -0.000387 0.002503 -In 0.13982 8.72885 0.16889 0.003173 0.000104 -0.001496 -In 8.72885 0.13982 0.16889 0.000104 0.003173 -0.001496 -In 0.13947 8.8332 5.69586 0.002811 0.000147 0.000158 -In 11.66223 5.90064 8.77294 -0.001432 0.001564 -0.000849 -In 8.8332 0.13947 5.69586 0.000147 0.002811 0.000158 -In 8.8334 5.71597 0.16805 -0.000802 -0.002757 -0.002132 -In 5.90064 11.66223 8.77294 0.001564 -0.001432 -0.000849 -In 5.71597 8.8334 0.16805 -0.002757 -0.000802 -0.002132 -In 8.72876 5.7156 5.69534 3.9e-5 -0.00133 0.001471 -In 5.7156 8.72876 5.69534 -0.00133 3.9e-5 0.001471 -In 5.90059 5.90059 8.79862 0.000269 0.000269 0.000492 -In 2.92774 8.78155 8.78531 5.5e-5 -0.000446 0.00171 -In 8.78155 2.92774 8.78531 -0.000446 5.5e-5 0.00171 -In 8.78171 8.78171 2.93201 0.000327 0.000327 -0.000571 -In 2.94116 0.02424 11.67606 5.2e-5 -0.002505 -0.001512 -In 0.02424 2.94116 11.67606 -0.002505 5.2e-5 -0.001512 -In 0.03437 0.03437 2.9025 3.2e-5 3.2e-5 0.001119 -In 2.91521 0.02381 5.89518 -0.00311 -0.000546 -0.000125 -In 0.02381 2.91521 5.89518 -0.000546 -0.00311 -0.000125 -In 2.91504 5.83167 11.67672 -0.001495 0.002715 -0.00144 -In 0.03413 5.82051 2.96066 0.00011 0.000955 0.001726 -In 5.83167 2.91504 11.67672 0.002715 -0.001495 -0.00144 -In 5.82051 0.03413 2.96066 0.000955 0.00011 0.001726 -In 2.94099 5.83206 5.8945 0.001352 -0.000705 0.000658 -In 5.83206 2.94099 5.8945 -0.000705 0.001352 0.000658 -In 5.82105 5.82105 2.90286 -0.000882 -0.000882 0.000349 -In 2.92802 2.92802 8.78528 -0.000586 -0.000586 0.000459 -In 2.92728 8.78182 2.93202 5.5e-5 0.001967 -0.001688 -In 8.78182 2.92728 2.93202 0.001967 5.5e-5 -0.001688 -In 2.92741 2.92741 2.93207 0.000459 0.000459 0.002161 -P 10.46531 10.46531 10.7025 0.003726 0.003726 0.002582 -P 10.46332 7.09817 6.87094 0.001599 -0.002635 -0.000169 -P 7.09817 10.46332 6.87094 -0.002635 0.001599 -0.000169 -P 7.10034 7.10034 10.69834 3.2e-5 3.2e-5 0.002017 -P 1.44987 10.23739 7.33097 -0.002139 4.4e-5 0.002523 -P 1.45008 7.32565 10.24049 -0.001408 -0.001263 -0.003907 -P 10.23739 1.44987 7.33097 4.4e-5 -0.002139 0.002523 -P 10.2705 7.29208 1.5249 -0.000368 0.000513 0.000838 -P 7.32565 1.45008 10.24049 -0.001263 -0.001408 -0.003907 -P 7.29208 10.2705 1.5249 0.000513 -0.000368 0.000838 -P 10.27078 10.27078 4.33903 -0.000186 -0.000186 0.001147 -P 10.23722 4.40549 10.24019 0.000707 0.001936 -0.002197 -P 4.40549 10.23722 10.24019 0.001936 0.000707 -0.002197 -P 7.29242 7.29242 4.33858 -0.000907 -0.000907 0.000565 -P 7.32537 4.40563 7.33104 0.000391 0.000238 0.002458 -P 4.40563 7.32537 7.33104 0.000238 0.000391 0.002458 -P 1.45215 1.45215 10.21639 -9.0e-5 -9.0e-5 -0.001686 -P 1.54823 10.2856 1.50561 0.00302 -0.001619 0.000752 -P 10.2856 1.54823 1.50561 -0.001619 0.00302 0.000752 -P 1.54799 7.27766 4.35738 -0.001867 -0.000406 0.001829 -P 1.45234 4.40398 7.35433 -0.000626 -0.000372 0.000815 -P 7.27766 1.54799 4.35738 -0.000406 -0.001867 0.001829 -P 4.40398 1.45234 7.35433 -0.000372 -0.000626 0.000815 -P 7.27817 4.30731 1.50647 -0.001954 0.000885 -0.003894 -P 4.30731 7.27817 1.50647 0.000885 -0.001954 -0.003894 -P 10.28496 4.30709 4.35788 0.000507 0.000969 0.00137 -P 4.30709 10.28496 4.35788 0.000969 0.000507 0.00137 -P 4.40351 4.40351 10.21686 0.000632 0.000632 0.000893 -P 1.47301 1.47301 4.41069 0.002238 0.002238 -0.002578 -P 1.47347 4.38216 1.4536 0.001589 -0.002093 0.000831 -P 4.38216 1.47347 1.4536 -0.002093 0.001589 0.000831 -P 4.38212 4.38212 4.41029 -0.001458 -0.001458 -0.003714 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41712124 stress="4.56973 -0.00136 0.02878 -0.00136 4.56973 0.02878 0.02878 0.02878 14.09341" pbc="T T T" -In 8.7834 8.7834 10.06757 0.001524 0.001524 -0.002011 -In 8.78832 8.78832 7.5039 0.001332 0.001332 0.000346 -In 11.66185 11.66185 8.79913 -0.000986 -0.000986 0.004635 -In 0.14005 8.7286 0.16883 0.002388 0.000376 -0.000879 -In 8.7286 0.14005 0.16883 0.000376 0.002388 -0.000879 -In 0.13958 8.83343 5.69599 0.002206 9.5e-5 -0.00032 -In 11.66212 5.90067 8.77212 -0.001109 0.001771 0.000617 -In 8.83343 0.13958 5.69599 9.5e-5 0.002206 -0.00032 -In 8.8337 5.71569 0.1681 -0.001183 -0.001465 -0.00121 -In 5.90067 11.66212 8.77212 0.001771 -0.001109 0.000617 -In 5.71569 8.8337 0.1681 -0.001465 -0.001183 -0.00121 -In 8.72842 5.71525 5.69512 -0.000344 -0.000622 0.00207 -In 5.71525 8.72842 5.69512 -0.000622 -0.000344 0.00207 -In 5.90061 5.90061 8.79932 0.000674 0.000674 0.001623 -In 2.92779 8.78164 8.78548 -0.000228 -0.000781 0.00246 -In 8.78164 2.92779 8.78548 -0.000781 -0.000228 0.00246 -In 8.78171 8.78171 2.932 0.000729 0.000729 -0.00098 -In 2.94157 0.02424 11.67586 -0.00054 -0.002218 -0.001076 -In 0.02424 2.94157 11.67586 -0.002218 -0.00054 -0.001076 -In 0.03437 0.03437 2.90183 0.000118 0.000118 0.001946 -In 2.91479 0.02359 5.89546 -0.003269 0.000865 -0.00101 -In 0.02359 2.91479 5.89546 0.000865 -0.003269 -0.00101 -In 2.91465 5.8317 11.6766 -0.001376 0.00297 -0.000453 -In 0.03402 5.82034 2.96116 3.9e-5 0.001113 0.00089 -In 5.8317 2.91465 11.6766 0.00297 -0.001376 -0.000453 -In 5.82034 0.03402 2.96116 0.001113 3.9e-5 0.00089 -In 2.94134 5.83242 5.89454 0.00115 -0.001724 0.000567 -In 5.83242 2.94134 5.89454 -0.001724 0.00115 0.000567 -In 5.82099 5.82099 2.90245 -0.00095 -0.00095 -0.000338 -In 2.92829 2.92829 8.78507 -0.002209 -0.002209 0.000379 -In 2.92727 8.78159 2.93198 -0.001765 0.005087 -0.002056 -In 8.78159 2.92727 2.93198 0.005087 -0.001765 -0.002056 -In 2.9274 2.9274 2.93225 0.000181 0.000181 0.001468 -P 10.46528 10.46528 10.70299 0.004152 0.004152 0.001564 -P 10.46304 7.09812 6.87038 0.001627 -0.002125 -0.000421 -P 7.09812 10.46304 6.87038 -0.002125 0.001627 -0.000421 -P 7.10071 7.10071 10.69891 -0.001967 -0.001967 0.001169 -P 1.44977 10.23734 7.33152 -0.002861 0.000447 0.001037 -P 1.44995 7.32565 10.24017 -0.00217 -0.002738 -0.004525 -P 10.23734 1.44977 7.33152 0.000447 -0.002861 0.001037 -P 10.27069 7.29195 1.52501 -0.000645 0.000441 0.001504 -P 7.32565 1.44995 10.24017 -0.002738 -0.00217 -0.004525 -P 7.29195 10.27069 1.52501 0.000441 -0.000645 0.001504 -P 10.27098 10.27098 4.33886 -0.000549 -0.000549 0.001254 -P 10.23724 4.40565 10.23994 0.002236 0.002674 -0.002706 -P 4.40565 10.23724 10.23994 0.002674 0.002236 -0.002706 -P 7.29227 7.29227 4.3383 -0.000903 -0.000903 0.001047 -P 7.32545 4.40569 7.33163 -0.000574 0.001402 0.000506 -P 4.40569 7.32545 7.33163 0.001402 -0.000574 0.000506 -P 1.45241 1.45241 10.21663 0.000445 0.000445 -0.003615 -P 1.54839 10.28566 1.50524 0.004471 -0.003439 0.00187 -P 10.28566 1.54839 1.50524 -0.003439 0.004471 0.00187 -P 1.548 7.27774 4.35748 -0.00229 -0.000507 0.002828 -P 1.45245 4.40398 7.35393 -0.000201 -0.000661 0.001251 -P 7.27774 1.548 4.35748 -0.000507 -0.00229 0.002828 -P 4.40398 1.45245 7.35393 -0.000661 -0.000201 0.001251 -P 7.27831 4.30707 1.50636 -0.004149 0.002098 -0.005607 -P 4.30707 7.27831 1.50636 0.002098 -0.004149 -0.005607 -P 10.28488 4.3067 4.35812 -9.2e-5 0.001077 0.000764 -P 4.3067 10.28488 4.35812 0.001077 -9.2e-5 0.000764 -P 4.40335 4.40335 10.21721 0.001981 0.001981 0.000515 -P 1.47282 1.47282 4.41054 0.002104 0.002104 -0.001598 -P 1.47334 4.38222 1.45376 0.001995 -0.001896 0.001625 -P 4.38222 1.47334 1.45376 -0.001896 0.001995 0.001625 -P 4.38224 4.38224 4.41018 -0.001234 -0.001234 -0.002858 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41712856 stress="4.55437 0.00328 0.03596 0.00328 4.55437 0.03596 0.03596 0.03596 14.08662" pbc="T T T" -In 8.78367 8.78367 10.06753 0.002507 0.002507 0.000331 -In 8.78884 8.78884 7.50388 0.00155 0.00155 -0.001822 -In 11.6619 11.6619 8.8003 -0.000966 -0.000966 0.001726 -In 0.14062 8.72835 0.16865 -0.000569 -0.000985 0.000151 -In 8.72835 0.14062 0.16865 -0.000985 -0.000569 0.000151 -In 0.13999 8.83373 5.6961 -0.001902 0.0005 0.000853 -In 11.66185 5.90093 8.77122 -0.000273 -0.00017 -0.002005 -In 8.83373 0.13999 5.6961 0.0005 -0.001902 0.000853 -In 8.83392 5.71517 0.168 0.001264 0.002835 -0.000338 -In 5.90093 11.66185 8.77122 -0.00017 -0.000273 -0.002005 -In 5.71517 8.83392 0.168 0.002835 0.001264 -0.000338 -In 8.72797 5.71474 5.69512 -0.000789 0.000909 0.001567 -In 5.71474 8.72797 5.69512 0.000909 -0.000789 0.001567 -In 5.90073 5.90073 8.80036 0.000723 0.000723 0.001134 -In 2.92782 8.78166 8.78599 4.1e-5 4.3e-5 -0.000691 -In 8.78166 2.92782 8.78599 4.3e-5 4.1e-5 -0.000691 -In 8.78181 8.78181 2.93186 -0.000325 -0.000325 0.001202 -In 2.942 0.02397 11.67548 -0.000403 0.001467 8.1e-5 -In 0.02397 2.942 11.67548 0.001467 -0.000403 8.1e-5 -In 0.03438 0.03438 2.90127 5.2e-5 5.2e-5 0.000546 -In 2.91387 0.02344 5.89567 -0.000178 0.001353 -0.000277 -In 0.02344 2.91387 5.89567 0.001353 -0.000178 -0.000277 -In 2.914 5.83211 11.6764 -0.001343 -0.002147 -0.000961 -In 0.0339 5.82028 2.96189 0.00057 -0.000421 -0.001464 -In 5.83211 2.914 11.6764 -0.002147 -0.001343 -0.000961 -In 5.82028 0.0339 2.96189 -0.000421 0.00057 -0.001464 -In 2.94191 5.83264 5.89465 4.0e-6 -0.002621 0.000751 -In 5.83264 2.94191 5.89465 -0.002621 4.0e-6 0.000751 -In 5.8208 5.8208 2.90192 -2.9e-5 -2.9e-5 -0.000776 -In 2.92834 2.92834 8.78488 0.000857 0.000857 0.000674 -In 2.92702 8.78195 2.93167 0.00363 -0.005134 0.001895 -In 8.78195 2.92702 2.93167 -0.005134 0.00363 0.001895 -In 2.92741 2.92741 2.93264 0.000173 0.000173 -0.001866 -P 10.46576 10.46576 10.70379 0.000596 0.000596 0.003589 -P 10.46291 7.09778 6.86964 -0.000234 0.001763 -0.001035 -P 7.09778 10.46291 6.86964 0.001763 -0.000234 -0.001035 -P 7.1009 7.1009 10.69974 0.000203 0.000203 -0.001718 -P 1.44928 10.23733 7.33232 -0.00095 0.000617 0.000483 -P 1.44952 7.32529 10.2392 -0.001571 -0.00061 0.000205 -P 10.23733 1.44928 7.33232 0.000617 -0.00095 0.000483 -P 10.27083 7.29185 1.52534 0.000213 -0.00054 -0.001673 -P 7.32529 1.44952 10.2392 -0.00061 -0.001571 0.000205 -P 7.29185 10.27083 1.52534 -0.00054 0.000213 -0.001673 -P 10.27114 10.27114 4.33881 -0.000381 -0.000381 0.001288 -P 10.23755 4.40619 10.23928 0.000889 0.000846 -0.000177 -P 4.40619 10.23755 10.23928 0.000846 0.000889 -0.000177 -P 7.29197 7.29197 4.33811 5.8e-5 5.8e-5 0.000191 -P 7.32547 4.40594 7.33239 -0.001707 0.000468 -0.000789 -P 4.40594 7.32547 7.33239 0.000468 -0.001707 -0.000789 -P 1.45278 1.45278 10.21646 -0.000546 -0.000546 0.001062 -P 1.54914 10.2853 1.50503 -0.002594 0.002552 -0.001568 -P 10.2853 1.54914 1.50503 0.002552 -0.002594 -0.001568 -P 1.54773 7.27776 4.35796 0.004272 0.001114 -0.001036 -P 1.45256 4.4039 7.3536 -0.000969 -0.001129 0.000321 -P 7.27776 1.54773 4.35796 0.001114 0.004272 -0.001036 -P 4.4039 1.45256 7.3536 -0.001129 -0.000969 0.000321 -P 7.27796 4.30705 1.50551 0.001318 -0.002515 0.002091 -P 4.30705 7.27796 1.50551 -0.002515 0.001318 0.002091 -P 10.28478 4.30636 4.35851 -0.000425 -0.000234 0.000521 -P 4.30636 10.28478 4.35851 -0.000234 -0.000425 0.000521 -P 4.4034 4.4034 10.2177 -0.000506 -0.000506 -0.000452 -P 1.47286 1.47286 4.41016 -0.000638 -0.000638 -0.000131 -P 1.47344 4.38205 1.45415 -0.000971 0.000774 -0.000141 -P 4.38205 1.47344 1.45415 0.000774 -0.000971 -0.000141 -P 4.38222 4.38222 4.40969 0.000615 0.000615 0.001493 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41713559 stress="4.56005 0.00229 0.03509 0.00229 4.56005 0.03509 0.03509 0.03509 14.09021" pbc="T T T" -In 8.78363 8.78363 10.06754 0.002207 0.002207 -6.4e-5 -In 8.78875 8.78875 7.50389 0.001197 0.001197 -0.001446 -In 11.6619 11.6619 8.8001 -0.001 -0.001 0.001727 -In 0.14053 8.72839 0.16868 -0.000394 -0.000627 8.5e-5 -In 8.72839 0.14053 0.16868 -0.000627 -0.000394 8.5e-5 -In 0.13992 8.83368 5.69608 -0.001413 0.000279 0.000604 -In 11.6619 5.90088 8.77137 -0.000293 5.9e-5 -0.001226 -In 8.83368 0.13992 5.69608 0.000279 -0.001413 0.000604 -In 8.83388 5.71526 0.16802 0.000756 0.002371 -0.000435 -In 5.90088 11.6619 8.77137 5.9e-5 -0.000293 -0.001226 -In 5.71526 8.83388 0.16802 0.002371 0.000756 -0.000435 -In 8.72804 5.71483 5.69512 -0.000489 0.000929 0.001665 -In 5.71483 8.72804 5.69512 0.000929 -0.000489 0.001665 -In 5.90071 5.90071 8.80019 0.000666 0.000666 0.000751 -In 2.92781 8.78166 8.78591 -9.0e-6 -0.000105 -0.000427 -In 8.78166 2.92781 8.78591 -0.000105 -9.0e-6 -0.000427 -In 8.78179 8.78179 2.93188 -0.000225 -0.000225 0.000965 -In 2.94193 0.02402 11.67554 -0.000648 0.001 7.0e-5 -In 0.02402 2.94193 11.67554 0.001 -0.000648 7.0e-5 -In 0.03438 0.03438 2.90136 5.1e-5 5.1e-5 0.001068 -In 2.91402 0.02346 5.89563 -0.000319 0.001342 -0.000497 -In 0.02346 2.91402 5.89563 0.001342 -0.000319 -0.000497 -In 2.91411 5.83204 11.67643 -0.001007 -0.001498 -0.000768 -In 0.03392 5.82029 2.96176 0.00055 -0.00012 -0.001429 -In 5.83204 2.91411 11.67643 -0.001498 -0.001007 -0.000768 -In 5.82029 0.03392 2.96176 -0.00012 0.00055 -0.001429 -In 2.94181 5.83261 5.89463 -4.6e-5 -0.00257 0.000671 -In 5.83261 2.94181 5.89463 -0.00257 -4.6e-5 0.000671 -In 5.82084 5.82084 2.90201 -8.1e-5 -8.1e-5 -0.000438 -In 2.92833 2.92833 8.78491 0.000323 0.000323 0.000757 -In 2.92706 8.78189 2.93173 0.002853 -0.003583 0.001385 -In 8.78189 2.92706 2.93173 -0.003583 0.002853 0.001385 -In 2.92741 2.92741 2.93257 0.000172 0.000172 -0.001557 -P 10.46568 10.46568 10.70365 0.001192 0.001192 0.00324 -P 10.46294 7.09784 6.86976 9.9e-5 0.001122 -0.00091 -P 7.09784 10.46294 6.86976 0.001122 9.9e-5 -0.00091 -P 7.10086 7.10086 10.6996 -0.000168 -0.000168 -0.001263 -P 1.44936 10.23733 7.33219 -0.001261 0.000589 0.000573 -P 1.44959 7.32535 10.23937 -0.001658 -0.000949 -0.000562 -P 10.23733 1.44936 7.33219 0.000589 -0.001261 0.000573 -P 10.27081 7.29187 1.52528 7.3e-5 -0.00037 -0.00116 -P 7.32535 1.44959 10.23937 -0.000949 -0.001658 -0.000562 -P 7.29187 10.27081 1.52528 -0.00037 7.3e-5 -0.00116 -P 10.27111 10.27111 4.33882 -0.000404 -0.000404 0.001296 -P 10.2375 4.4061 10.23939 0.001112 0.001143 -0.000583 -P 4.4061 10.2375 10.23939 0.001143 0.001112 -0.000583 -P 7.29202 7.29202 4.33814 -8.1e-5 -8.1e-5 0.000352 -P 7.32547 4.4059 7.33227 -0.001507 0.000626 -0.000574 -P 4.4059 7.32547 7.33227 0.000626 -0.001507 -0.000574 -P 1.45272 1.45272 10.21649 -0.000382 -0.000382 0.000276 -P 1.54902 10.28536 1.50507 -0.001411 0.001554 -0.000975 -P 10.28536 1.54902 1.50507 0.001554 -0.001411 -0.000975 -P 1.54778 7.27776 4.35788 0.00317 0.000846 -0.000385 -P 1.45254 4.40391 7.35366 -0.000848 -0.001044 0.000484 -P 7.27776 1.54778 4.35788 0.000846 0.00317 -0.000385 -P 4.40391 1.45254 7.35366 -0.001044 -0.000848 0.000484 -P 7.27802 4.30705 1.50565 0.000407 -0.001735 0.000801 -P 4.30705 7.27802 1.50565 -0.001735 0.000407 0.000801 -P 10.2848 4.30642 4.35844 -0.000352 -1.0e-6 0.000564 -P 4.30642 10.2848 4.35844 -1.0e-6 -0.000352 0.000564 -P 4.40339 4.40339 10.21762 -8.4e-5 -8.4e-5 -0.000291 -P 1.47285 1.47285 4.41022 -0.00017 -0.00017 -0.000374 -P 1.47342 4.38207 1.45409 -0.00047 0.000331 0.000146 -P 4.38207 1.47342 1.45409 0.000331 -0.00047 0.000146 -P 4.38222 4.38222 4.40977 0.000303 0.000303 0.000767 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.32300748 stress="5.30389 -0.07315 -0.24579 -0.07315 5.30389 -0.24579 -0.24579 -0.24579 13.52578" pbc="T T T" -In 8.78095 8.78095 10.08476 -0.012844 -0.012844 -0.382972 -In 8.78081 8.78081 7.47892 0.006381 0.006381 0.382684 -In 11.66249 11.66249 8.78914 -0.014591 -0.014591 -0.010374 -In 0.15637 8.74498 0.19587 -0.044241 -0.016989 -0.080606 -In 8.74498 0.15637 0.19587 -0.016989 -0.044241 -0.080606 -In 0.15475 8.81748 5.66295 -0.056505 0.026983 0.150802 -In 11.66288 5.89854 8.77523 -0.01453 0.019375 -0.042923 -In 8.81748 0.15475 5.66295 0.026983 -0.056505 0.150802 -In 8.81799 5.70012 0.19393 0.038581 0.07875 -0.114117 -In 5.89854 11.66288 8.77523 0.019375 -0.01453 -0.042923 -In 5.70012 8.81799 0.19393 0.07875 0.038581 -0.114117 -In 8.74437 5.70107 5.66529 -0.053616 0.072009 0.168142 -In 5.70107 8.74437 5.66529 0.072009 -0.053616 0.168142 -In 5.89909 5.89909 8.78891 0.008773 0.008773 -0.001823 -In 2.92889 8.78088 8.78212 -0.002164 -0.004534 -0.014556 -In 8.78088 2.92889 8.78212 -0.004534 -0.002164 -0.014556 -In 8.78111 8.78111 2.94054 -0.003569 -0.003569 -0.084347 -In 2.93157 0.00594 11.70272 0.00853 0.026093 -0.067966 -In 0.00594 2.93157 11.70272 0.026093 0.00853 -0.067966 -In 0.02128 0.02128 2.93384 0.040073 0.040073 -0.047555 -In 2.91831 0.01105 5.8663 -0.065152 0.11509 0.166148 -In 0.01105 2.91831 5.8663 0.11509 -0.065152 0.166148 -In 2.9192 5.84495 11.6987 -0.026036 -0.067631 -0.114166 -In 0.02704 5.82931 2.95164 0.058467 0.021046 -0.119688 -In 5.84495 2.9192 11.6987 -0.067631 -0.026036 -0.114166 -In 5.82931 0.02704 2.95164 0.021046 0.058467 -0.119688 -In 2.93305 5.84558 5.86313 0.035481 -0.081376 0.145832 -In 5.84558 2.93305 5.86313 -0.081376 0.035481 0.145832 -In 5.83319 5.83319 2.9354 -0.031898 -0.031898 0.005951 -In 2.92133 2.92133 8.78613 0.04063 0.04063 -0.044942 -In 2.95214 8.76901 2.94524 0.039222 0.095254 0.030443 -In 8.76901 2.95214 2.94524 0.095254 0.039222 0.030443 -In 2.93148 2.93148 2.91877 -0.014213 -0.014213 0.034145 -P 10.45992 10.45992 10.70318 0.067774 0.067774 0.047257 -P 10.45962 7.10144 6.85517 0.081293 -0.033913 0.056879 -P 7.10144 10.45962 6.85517 -0.033913 0.081293 0.056879 -P 7.1007 7.1007 10.70337 -0.046504 -0.046504 0.012953 -P 1.45124 10.2296 7.31099 -0.008499 0.014241 0.0256 -P 1.45115 7.33081 10.24822 -0.005929 0.008734 0.028899 -P 10.2296 1.45124 7.31099 0.014241 -0.008499 0.0256 -P 10.26482 7.29541 1.52982 -0.011131 0.022364 -0.081652 -P 7.33081 1.45115 10.24822 0.008734 -0.005929 0.028899 -P 7.29541 10.26482 1.52982 0.022364 -0.011131 -0.081652 -P 10.25819 10.25819 4.34766 0.029118 0.029118 0.037167 -P 10.2309 4.40415 10.24923 0.00441 -0.005113 0.030183 -P 4.40415 10.2309 10.24923 -0.005113 0.00441 0.030183 -P 7.3026 7.3026 4.34706 -0.016873 -0.016873 0.038336 -P 7.33049 4.40395 7.30993 -0.005899 -0.000642 0.023493 -P 4.40395 7.33049 7.30993 -0.000642 -0.005899 0.023493 -P 1.44388 1.44388 10.23262 0.007515 0.007515 0.005486 -P 1.56404 10.27302 1.5675 -0.137193 0.131618 -0.259444 -P 10.27302 1.56404 1.5675 0.131618 -0.137193 -0.259444 -P 1.55369 7.27509 4.31779 -0.048746 -0.041901 0.179488 -P 1.44631 4.40915 7.3304 0.035538 -0.044273 0.085216 -P 7.27509 1.55369 4.31779 -0.041901 -0.048746 0.179488 -P 4.40915 1.44631 7.3304 -0.044273 0.035538 0.085216 -P 7.26425 4.31253 1.54555 -0.014144 0.050785 -0.183659 -P 4.31253 7.26425 1.54555 0.050785 -0.014144 -0.183659 -P 10.3071 4.31781 4.33533 -0.132328 -0.062716 0.037055 -P 4.31781 10.3071 4.33533 -0.062716 -0.132328 0.037055 -P 4.40801 4.40801 10.22932 -0.038824 -0.038824 -0.024667 -P 1.47533 1.47533 4.39882 0.023728 0.023728 0.039128 -P 1.46739 4.3879 1.46036 0.019696 -0.032683 -0.074677 -P 4.3879 1.46739 1.46036 -0.032683 0.019696 -0.074677 -P 4.38304 4.38304 4.40148 -0.030353 -0.030353 0.044117 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.37017175 stress="4.94027 -0.27982 -0.0868 -0.27982 4.94027 -0.0868 -0.0868 -0.0868 14.00621" pbc="T T T" -In 8.78033 8.78033 10.07145 0.007182 0.007182 -0.110643 -In 8.78115 8.78115 7.49244 0.005904 0.005904 0.117278 -In 11.6615 11.6615 8.789 -0.002933 -0.002933 0.004683 -In 0.1539 8.74443 0.19171 -0.048 -0.030695 -0.077067 -In 8.74443 0.1539 0.19171 -0.030695 -0.048 -0.077067 -In 0.15152 8.81864 5.6711 -0.042348 0.035182 0.108285 -In 11.66194 5.89974 8.77299 0.00095 0.001657 -0.001774 -In 8.81864 0.15152 5.6711 0.035182 -0.042348 0.108285 -In 8.81978 5.70457 0.18791 0.037355 0.058792 -0.091326 -In 5.89974 11.66194 8.77299 0.001657 0.00095 -0.001774 -In 5.70457 8.81978 0.18791 0.058792 0.037355 -0.091326 -In 8.74193 5.70528 5.67453 -0.030305 0.05268 0.114191 -In 5.70528 8.74193 5.67453 0.05268 -0.030305 0.114191 -In 5.89981 5.89981 8.78918 -0.004831 -0.004831 0.003296 -In 2.92855 8.78067 8.78153 0.001423 -0.000606 -0.000215 -In 8.78067 2.92855 8.78153 -0.000606 0.001423 -0.000215 -In 8.78097 8.78097 2.93437 0.000288 0.000288 -0.015013 -In 2.93184 0.00718 11.69918 0.01075 0.039288 -0.07374 -In 0.00718 2.93184 11.69918 0.039288 0.01075 -0.07374 -In 0.02411 0.02411 2.92889 0.020919 0.020919 0.007481 -In 2.91463 0.01695 5.87504 -0.020998 0.065273 0.100238 -In 0.01695 2.91463 5.87504 0.065273 -0.020998 0.100238 -In 2.91756 5.84164 11.69291 -0.010866 -0.054033 -0.090768 -In 0.02985 5.83072 2.94336 0.026049 -0.014088 -0.021376 -In 5.84164 2.91756 11.69291 -0.054033 -0.010866 -0.090768 -In 5.83072 0.02985 2.94336 -0.014088 0.026049 -0.021376 -In 2.93481 5.84136 5.871 0.024245 -0.066877 0.107044 -In 5.84136 2.93481 5.871 -0.066877 0.024245 0.107044 -In 5.83084 5.83084 2.93328 -0.018032 -0.018032 0.024709 -In 2.92359 2.92359 8.78363 0.011515 0.011515 0.00322 -In 2.95005 8.77402 2.94266 0.009758 0.018023 0.013461 -In 8.77402 2.95005 2.94266 0.018023 0.009758 0.013461 -In 2.9303 2.9303 2.92041 -0.001379 -0.001379 0.020594 -P 10.46315 10.46315 10.70533 0.013889 0.013889 -0.003911 -P 10.4635 7.09991 6.85796 0.025752 -0.009179 0.07073 -P 7.09991 10.4635 6.85796 -0.009179 0.025752 0.07073 -P 7.09847 7.09847 10.70381 -0.013828 -0.013828 -0.025196 -P 1.45109 10.2304 7.31204 -0.012572 0.015571 0.052133 -P 1.45112 7.33109 10.24969 -0.01499 0.001212 -0.009387 -P 10.2304 1.45109 7.31204 0.015571 -0.012572 0.052133 -P 10.26435 7.29635 1.5259 -0.002601 0.022082 -0.074024 -P 7.33109 1.45112 10.24969 0.001212 -0.01499 -0.009387 -P 7.29635 10.26435 1.5259 0.022082 -0.002601 -0.074024 -P 10.25911 10.25911 4.35159 0.029662 0.029662 -0.02029 -P 10.23133 4.40378 10.25086 0.009219 0.002408 -0.012886 -P 4.40378 10.23133 10.25086 0.002408 0.009219 -0.012886 -P 7.30225 7.30225 4.35099 -0.015526 -0.015526 -0.010234 -P 7.33 4.40378 7.31078 -0.015203 0.001057 0.05697 -P 4.40378 7.33 7.31078 0.001057 -0.015203 0.05697 -P 1.44449 1.44449 10.23281 0.017477 0.017477 -0.039665 -P 1.55696 10.27951 1.55388 -0.061968 0.05594 -0.156011 -P 10.27951 1.55696 1.55388 0.05594 -0.061968 -0.156011 -P 1.55006 7.27186 4.33038 0.002234 0.008287 0.064336 -P 1.44855 4.40663 7.33492 0.018658 -0.022049 0.087102 -P 7.27186 1.55006 4.33038 0.008287 0.002234 0.064336 -P 4.40663 1.44855 7.33492 -0.022049 0.018658 0.087102 -P 7.26138 4.31743 1.53366 0.048116 -0.028212 -0.089655 -P 4.31743 7.26138 1.53366 -0.028212 0.048116 -0.089655 -P 10.30358 4.31753 4.34243 -0.068262 -0.036995 0.004556 -P 4.31753 10.30358 4.34243 -0.036995 -0.068262 0.004556 -P 4.40566 4.40566 10.22769 -0.017821 -0.017821 -0.048533 -P 1.47737 1.47737 4.40177 -0.002149 -0.002149 0.015136 -P 1.46848 4.3863 1.45615 0.023974 -0.037993 -0.053014 -P 4.3863 1.46848 1.45615 -0.037993 0.023974 -0.053014 -P 4.38111 4.38111 4.40493 -0.01743 -0.01743 0.021484 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.38532079 stress="4.6484 -0.47745 0.05165 -0.47745 4.6484 0.05165 0.05165 0.05165 14.53416" pbc="T T T" -In 8.77973 8.77973 10.05836 0.02551 0.02551 0.181415 -In 8.78148 8.78148 7.50574 0.005468 0.005468 -0.167912 -In 11.66053 11.66053 8.78886 0.008635 0.008635 0.019373 -In 0.15148 8.74388 0.18762 -0.051448 -0.04472 -0.073474 -In 8.74388 0.15148 0.18762 -0.04472 -0.051448 -0.073474 -In 0.14834 8.81978 5.67911 -0.028294 0.043845 0.066889 -In 11.66101 5.90092 8.77079 0.016954 -0.016537 0.03937 -In 8.81978 0.14834 5.67911 0.043845 -0.028294 0.066889 -In 8.82155 5.70895 0.18199 0.036501 0.038945 -0.069406 -In 5.90092 11.66101 8.77079 -0.016537 0.016954 0.03937 -In 5.70895 8.82155 0.18199 0.038945 0.036501 -0.069406 -In 8.73953 5.70941 5.68361 -0.007875 0.034156 0.06205 -In 5.70941 8.73953 5.68361 0.034156 -0.007875 0.06205 -In 5.90052 5.90052 8.78944 -0.018308 -0.018308 0.008064 -In 2.92821 8.78047 8.78095 0.004935 0.003212 0.013791 -In 8.78047 2.92821 8.78095 0.003212 0.004935 0.013791 -In 8.78084 8.78084 2.92831 0.003828 0.003828 0.052465 -In 2.93211 0.0084 11.69571 0.013362 0.052325 -0.079224 -In 0.0084 2.93211 11.69571 0.052325 0.013362 -0.079224 -In 0.0269 0.0269 2.92403 0.002876 0.002876 0.061292 -In 2.91101 0.02276 5.88363 0.021146 0.017236 0.036533 -In 0.02276 2.91101 5.88363 0.017236 0.021146 0.036533 -In 2.91595 5.83838 11.68722 0.003889 -0.040728 -0.067691 -In 0.03261 5.83212 2.93522 -0.00314 -0.04564 0.073386 -In 5.83838 2.91595 11.68722 -0.040728 0.003889 -0.067691 -In 5.83212 0.03261 2.93522 -0.04564 -0.00314 0.073386 -In 2.93655 5.83721 5.87873 0.01335 -0.05276 0.068674 -In 5.83721 2.93655 5.87873 -0.05276 0.01335 0.068674 -In 5.82852 5.82852 2.9312 -0.004759 -0.004759 0.042322 -In 2.92581 2.92581 8.78118 -0.017136 -0.017136 0.0512 -In 2.94799 8.77894 2.94013 -0.016671 -0.052828 -0.001436 -In 8.77894 2.94799 2.94013 -0.052828 -0.016671 -0.001436 -In 2.92914 2.92914 2.92201 0.011367 0.011367 0.007107 -P 10.46633 10.46633 10.70744 -0.037672 -0.037672 -0.054804 -P 10.46731 7.09841 6.86071 -0.028768 0.014301 0.083982 -P 7.09841 10.46731 6.86071 0.014301 -0.028768 0.083982 -P 7.09628 7.09628 10.70425 0.018008 0.018008 -0.063301 -P 1.45095 10.23119 7.31308 -0.016396 0.016836 0.078284 -P 1.45109 7.33135 10.25114 -0.023794 -0.006086 -0.04707 -P 10.23119 1.45095 7.31308 0.016836 -0.016396 0.078284 -P 10.26388 7.29726 1.52205 0.005785 0.021851 -0.066558 -P 7.33135 1.45109 10.25114 -0.006086 -0.023794 -0.04707 -P 7.29726 10.26388 1.52205 0.021851 0.005785 -0.066558 -P 10.26001 10.26001 4.35544 0.030009 0.030009 -0.075759 -P 10.23175 4.40341 10.25247 0.013859 0.009794 -0.055275 -P 4.40341 10.23175 10.25247 0.009794 0.013859 -0.055275 -P 7.3019 7.3019 4.35485 -0.014063 -0.014063 -0.057302 -P 7.32951 4.40361 7.31162 -0.02438 0.002482 0.090115 -P 4.40361 7.32951 7.31162 0.002482 -0.02438 0.090115 -P 1.44509 1.44509 10.23299 0.027231 0.027231 -0.084078 -P 1.55 10.28588 1.54048 0.009721 -0.016095 -0.0561 -P 10.28588 1.55 1.54048 -0.016095 0.009721 -0.0561 -P 1.54649 7.26868 4.34275 0.048147 0.053573 -0.046044 -P 1.45075 4.40416 7.33935 0.001257 0.000467 0.088762 -P 7.26868 1.54649 4.34275 0.053573 0.048147 -0.046044 -P 4.40416 1.45075 7.33935 0.000467 0.001257 0.088762 -P 7.25857 4.32225 1.52196 0.105332 -0.102126 -0.000789 -P 4.32225 7.25857 1.52196 -0.102126 0.105332 -0.000789 -P 10.30012 4.31725 4.34942 -0.007917 -0.013871 -0.026747 -P 4.31725 10.30012 4.34942 -0.013871 -0.007917 -0.026747 -P 4.40335 4.40335 10.22609 0.003075 0.003075 -0.071661 -P 1.47937 1.47937 4.40467 -0.027525 -0.027525 -0.008415 -P 1.46955 4.38474 1.452 0.028298 -0.043229 -0.031667 -P 4.38474 1.46955 1.452 -0.043229 0.028298 -0.031667 -P 4.37921 4.37921 4.40832 -0.004803 -0.004803 -0.000718 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.40298634 stress="4.66036 -0.12788 0.05123 -0.12788 4.66036 0.05123 0.05123 0.05123 14.21867" pbc="T T T" -In 8.78102 8.78102 10.06419 0.006441 0.006441 0.041798 -In 8.78194 8.78194 7.5008 0.004325 0.004325 -0.02503 -In 11.66068 11.66068 8.78996 0.00533 0.00533 0.031854 -In 0.14746 8.741 0.18164 -0.015744 -0.014721 -0.0457 -In 8.741 0.14746 0.18164 -0.014721 -0.015744 -0.0457 -In 0.14542 8.82285 5.6862 -0.004728 0.014272 0.018974 -In 11.66166 5.90039 8.77231 0.011648 -0.01117 0.041912 -In 8.82285 0.14542 5.6862 0.014272 -0.004728 0.018974 -In 8.82441 5.71296 0.17556 0.007859 0.004264 -0.034537 -In 5.90039 11.66166 8.77231 -0.01117 0.011648 0.041912 -In 5.71296 8.82441 0.17556 0.004264 0.007859 -0.034537 -In 8.73813 5.71304 5.69082 0.00606 0.000973 0.01926 -In 5.71304 8.73813 5.69082 0.000973 0.00606 0.01926 -In 5.8997 5.8997 8.79002 -0.008987 -0.008987 0.016216 -In 2.92838 8.78059 8.78156 -0.001338 0.003285 0.020146 -In 8.78059 2.92838 8.78156 0.003285 -0.001338 0.020146 -In 8.78102 8.78102 2.92912 0.005586 0.005586 0.026685 -In 2.93301 0.01201 11.68962 0.002274 0.030291 -0.054368 -In 0.01201 2.93301 11.68962 0.030291 0.002274 -0.054368 -In 0.02814 0.02814 2.92583 0.00534 0.00534 -0.003857 -In 2.91089 0.02602 5.88913 0.028662 -0.011399 0.004384 -In 0.02602 2.91089 5.88913 -0.011399 0.028662 0.004384 -In 2.91557 5.83468 11.68097 0.00822 -0.009593 -0.030567 -In 0.03348 5.82992 2.93649 -0.003648 -0.026917 0.055287 -In 5.83468 2.91557 11.68097 -0.009593 0.00822 -0.030567 -In 5.82992 0.03348 2.93649 -0.026917 -0.003648 0.055287 -In 2.93801 5.83245 5.88582 -0.007196 -0.012728 0.026731 -In 5.83245 2.93801 5.88582 -0.012728 -0.007196 0.026731 -In 5.82734 5.82734 2.93293 -0.009209 -0.009209 -0.039152 -In 2.92564 2.92564 8.7833 -0.015137 -0.015137 0.042669 -In 2.9462 8.77767 2.93907 -0.038251 0.000351 -0.019254 -In 8.77767 2.9462 2.93907 0.000351 -0.038251 -0.019254 -In 2.92938 2.92938 2.92306 0.001351 0.001351 0.000247 -P 10.46529 10.46529 10.70497 -0.008738 -0.008738 -0.049514 -P 10.46705 7.09869 6.86679 -0.009125 0.003912 0.052455 -P 7.09869 10.46705 6.86679 0.003912 -0.009125 0.052455 -P 7.09652 7.09652 10.70062 0.009089 0.009089 -0.053795 -P 1.44991 10.2325 7.31817 -0.000332 0.017409 0.055624 -P 1.44965 7.33109 10.24888 -0.007669 -0.011489 -0.045418 -P 10.2325 1.44991 7.31817 0.017409 -0.000332 0.055624 -P 10.26405 7.29893 1.51658 0.009954 -0.002184 -0.010147 -P 7.33109 1.44965 10.24888 -0.011489 -0.007669 -0.045418 -P 7.29893 10.26405 1.51658 -0.002184 0.009954 -0.010147 -P 10.26216 10.26216 4.35239 0.01063 0.01063 -0.037081 -P 10.23274 4.40385 10.24978 0.01428 0.004031 -0.050916 -P 4.40385 10.23274 10.24978 0.004031 0.01428 -0.050916 -P 7.30093 7.30093 4.35291 -0.004398 -0.004398 -0.026021 -P 7.32787 4.40369 7.31734 -0.016032 0.002325 0.057374 -P 4.40369 7.32787 7.31734 0.002325 -0.016032 0.057374 -P 1.44696 1.44696 10.22803 0.011052 0.011052 -0.068868 -P 1.5479 10.28738 1.53196 0.021135 -0.035346 -0.017722 -P 10.28738 1.5479 1.53196 -0.035346 0.021135 -0.017722 -P 1.548 7.27067 4.34476 0.021497 0.030107 -0.002019 -P 1.45167 4.40323 7.34638 -0.005684 0.002598 0.058738 -P 7.27067 1.548 4.34476 0.030107 0.021497 -0.002019 -P 4.40323 1.45167 7.34638 0.002598 -0.005684 0.058738 -P 7.26379 4.31799 1.51741 0.049284 -0.04084 -0.007867 -P 4.31799 7.26379 1.51741 -0.04084 0.049284 -0.007867 -P 10.29832 4.31631 4.35051 -0.009995 -0.008895 0.005798 -P 4.31631 10.29832 4.35051 -0.008895 -0.009995 0.005798 -P 4.40264 4.40264 10.22118 0.010063 0.010063 -0.053795 -P 1.47849 1.47849 4.40528 -0.010026 -0.010026 0.010923 -P 1.47165 4.38154 1.44851 0.014609 -0.015178 -0.009406 -P 4.38154 1.47165 1.44851 -0.015178 0.014609 -0.009406 -P 4.37819 4.37819 4.40958 -0.00181 -0.00181 0.009199 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.40752782 stress="4.6907 0.15058 0.05036 0.15058 4.6907 0.05036 0.05036 0.05036 13.96999" pbc="T T T" -In 8.78209 8.78209 10.06898 -0.009837 -0.009837 -0.069674 -In 8.78231 8.78231 7.49674 0.003524 0.003524 0.088808 -In 11.66079 11.66079 8.79088 0.002604 0.002604 0.042449 -In 0.14416 8.73862 0.17673 0.014036 0.010046 -0.023453 -In 8.73862 0.14416 0.17673 0.010046 0.014036 -0.023453 -In 0.14302 8.82537 5.69204 0.014302 -0.009474 -0.020032 -In 11.6622 5.89995 8.77355 0.007296 -0.006791 0.043847 -In 8.82537 0.14302 5.69204 -0.009474 0.014302 -0.020032 -In 8.82677 5.71627 0.17026 -0.0155 -0.024424 -0.006218 -In 5.89995 11.6622 8.77355 -0.006791 0.007296 0.043847 -In 5.71627 8.82677 0.17026 -0.024424 -0.0155 -0.006218 -In 8.73698 5.71604 5.69676 0.016954 -0.026045 -0.015737 -In 5.71604 8.73698 5.69676 -0.026045 0.016954 -0.015737 -In 5.89902 5.89902 8.7905 -0.001226 -0.001226 0.023198 -In 2.92852 8.78068 8.78205 -0.00656 0.003355 0.025365 -In 8.78068 2.92852 8.78205 0.003355 -0.00656 0.025365 -In 8.78116 8.78116 2.92978 0.007066 0.007066 0.005571 -In 2.93376 0.01498 11.68462 -0.006727 0.012258 -0.033978 -In 0.01498 2.93376 11.68462 0.012258 -0.006727 -0.033978 -In 0.02917 0.02917 2.92731 0.007371 0.007371 -0.057663 -In 2.91078 0.02871 5.89365 0.034592 -0.03496 -0.022033 -In 0.02871 2.91078 5.89365 -0.03496 0.034592 -0.022033 -In 2.91525 5.83164 11.67583 0.011598 0.016042 -2.5e-5 -In 0.0342 5.82811 2.93752 -0.003878 -0.011855 0.040832 -In 5.83164 2.91525 11.67583 0.016042 0.011598 -2.5e-5 -In 5.82811 0.0342 2.93752 -0.011855 -0.003878 0.040832 -In 2.93922 5.82853 5.89165 -0.023544 0.020048 -0.007598 -In 5.82853 2.93922 5.89165 0.020048 -0.023544 -0.007598 -In 5.82638 5.82638 2.93436 -0.012771 -0.012771 -0.10447 -In 2.9255 2.9255 8.78504 -0.013336 -0.013336 0.035437 -In 2.94473 8.77663 2.9382 -0.055638 0.043643 -0.033535 -In 8.77663 2.94473 2.9382 0.043643 -0.055638 -0.033535 -In 2.92957 2.92957 2.92392 -0.006889 -0.006889 -0.005408 -P 10.46444 10.46444 10.70293 0.015482 0.015482 -0.045228 -P 10.46684 7.09892 6.8718 0.006988 -0.004628 0.026877 -P 7.09892 10.46684 6.8718 -0.004628 0.006988 0.026877 -P 7.09671 7.09671 10.69764 0.001878 0.001878 -0.046149 -P 1.44905 10.23358 7.32236 0.013015 0.017712 0.03694 -P 1.44847 7.33088 10.24702 0.00581 -0.015859 -0.043943 -P 10.23358 1.44905 7.32236 0.017712 0.013015 0.03694 -P 10.26419 7.3003 1.51208 0.012655 -0.021734 0.036165 -P 7.33088 1.44847 10.24702 -0.015859 0.00581 -0.043943 -P 7.3003 10.26419 1.51208 -0.021734 0.012655 0.036165 -P 10.26392 10.26392 4.34988 -0.00551 -0.00551 -0.004937 -P 10.23356 4.40421 10.24756 0.014512 -0.000859 -0.047159 -P 4.40421 10.23356 10.24756 -0.000859 0.014512 -0.047159 -P 7.30012 7.30012 4.35131 0.003624 0.003624 -3.4e-5 -P 7.32651 4.40376 7.32204 -0.009045 0.00202 0.030309 -P 4.40376 7.32651 7.32204 0.00202 -0.009045 0.030309 -P 1.44849 1.44849 10.22395 -0.002691 -0.002691 -0.056049 -P 1.54617 10.2886 1.52496 0.03018 -0.050705 0.013624 -P 10.2886 1.54617 1.52496 -0.050705 0.03018 0.013624 -P 1.54924 7.2723 4.34641 -0.000445 0.010767 0.033584 -P 1.45243 4.40247 7.35216 -0.011528 0.00445 0.033954 -P 7.2723 1.54924 4.34641 0.010767 -0.000445 0.033584 -P 4.40247 1.45243 7.35216 0.00445 -0.011528 0.033954 -P 7.26809 4.31448 1.51367 0.003791 0.0087 -0.014444 -P 4.31448 7.26809 1.51367 0.0087 0.003791 -0.014444 -P 10.29683 4.31554 4.35141 -0.011384 -0.004805 0.032142 -P 4.31554 10.29683 4.35141 -0.004805 -0.011384 0.032142 -P 4.40206 4.40206 10.21714 0.01596 0.01596 -0.03899 -P 1.47777 1.47777 4.40578 0.0045 0.0045 0.027042 -P 1.47339 4.37892 1.44564 0.003574 0.007683 0.008777 -P 4.37892 1.47339 1.44564 0.007683 0.003574 0.008777 -P 4.37735 4.37735 4.41062 0.000613 0.000613 0.01757 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41271661 stress="4.61682 0.07621 -0.00711 0.07621 4.61682 -0.00711 -0.00711 -0.00711 14.09978" pbc="T T T" -In 8.78184 8.78184 10.0661 -0.001232 -0.001232 -0.000972 -In 8.78271 8.78271 7.50126 0.00393 0.00393 0.009351 -In 11.66102 11.66102 8.79421 0.000811 0.000811 0.002422 -In 0.14377 8.73834 0.17306 0.007085 -0.002425 -0.016924 -In 8.73834 0.14377 0.17306 -0.002425 0.007085 -0.016924 -In 0.14302 8.82576 5.69305 0.007422 0.00507 0.000306 -In 11.66294 5.89929 8.77712 0.001158 0.000835 0.008602 -In 8.82576 0.14302 5.69305 0.00507 0.007422 0.000306 -In 8.82666 5.71593 0.16764 -0.000767 -0.013153 -0.008183 -In 5.89929 11.66294 8.77712 0.000835 0.001158 0.008602 -In 5.71593 8.82666 0.16764 -0.013153 -0.000767 -0.008183 -In 8.73769 5.71546 5.69811 -0.006133 -0.012014 -0.001935 -In 5.71546 8.73769 5.69811 -0.012014 -0.006133 -0.001935 -In 5.89866 5.89866 8.79231 0.004114 0.004114 -0.001031 -In 2.92812 8.78095 8.78403 -0.002768 -0.000432 0.002177 -In 8.78095 2.92812 8.78403 -0.000432 -0.002768 0.002177 -In 8.78172 8.78172 2.93045 0.000317 0.000317 -0.002563 -In 2.9336 0.01706 11.68018 -0.002899 0.00013 -0.01107 -In 0.01706 2.9336 11.68018 0.00013 -0.002899 -0.01107 -In 0.03011 0.03011 2.9239 0.006737 0.006737 -0.045771 -In 2.91315 0.02738 5.89399 0.019214 -0.020012 -0.000703 -In 0.02738 2.91315 5.89399 -0.020012 0.019214 -0.000703 -In 2.91593 5.83151 11.67371 0.009315 0.0143 0.002059 -In 0.03423 5.82654 2.9408 0.004046 -0.004627 0.031741 -In 5.83151 2.91593 11.67371 0.0143 0.009315 0.002059 -In 5.82654 0.03423 2.9408 -0.004627 0.004046 0.031741 -In 2.93808 5.82831 5.89354 -0.013691 0.017213 0.002856 -In 5.82831 2.93808 5.89354 0.017213 -0.013691 0.002856 -In 5.82508 5.82508 2.92766 -0.005423 -0.005423 -0.060576 -In 2.92452 2.92452 8.78824 0.004117 0.004117 -0.000753 -In 2.94024 8.77924 2.9355 -0.012034 0.009588 0.002559 -In 8.77924 2.94024 2.9355 0.009588 -0.012034 0.002559 -In 2.92917 2.92917 2.92389 -0.005261 -0.005261 0.007298 -P 10.46517 10.46517 10.69894 0.002551 0.002551 -0.01042 -P 10.46724 7.09869 6.87575 0.002935 0.000299 0.012517 -P 7.09869 10.46724 6.87575 0.000299 0.002935 0.012517 -P 7.09692 7.09692 10.69319 0.004133 0.004133 -0.011523 -P 1.44961 10.23526 7.32667 0.005969 0.007064 0.004515 -P 1.44839 7.32968 10.24319 0.012029 -0.005555 -0.002554 -P 10.23526 1.44961 7.32667 0.007064 0.005969 0.004515 -P 10.26513 7.29934 1.51274 0.010942 -0.020874 0.025925 -P 7.32968 1.44839 10.24319 -0.005555 0.012029 -0.002554 -P 7.29934 10.26513 1.51274 -0.020874 0.010942 0.025925 -P 10.26427 10.26427 4.3485 0.005199 0.005199 0.003998 -P 10.23491 4.40431 10.24336 0.000765 -0.005416 -0.002203 -P 4.40431 10.23491 10.24336 -0.005416 0.000765 -0.002203 -P 7.30004 7.30004 4.35064 -0.011846 -0.011846 -0.002847 -P 7.32532 4.40393 7.3261 0.00464 -0.00119 0.002239 -P 4.40393 7.32532 7.3261 -0.00119 0.00464 0.002239 -P 1.44893 1.44893 10.21835 -0.010497 -0.010497 -0.003138 -P 1.54757 10.28558 1.52301 0.003614 0.004095 -0.021765 -P 10.28558 1.54757 1.52301 0.004095 0.003614 -0.021765 -P 1.54973 7.27372 4.34944 2.0e-5 0.000438 0.010382 -P 1.45194 4.40247 7.35692 -0.008605 0.000234 0.00499 -P 7.27372 1.54973 4.34944 0.000438 2.0e-5 0.010382 -P 4.40247 1.45194 7.35692 0.000234 -0.008605 0.00499 -P 7.27013 4.31364 1.51111 0.003176 -0.005834 -0.004794 -P 4.31364 7.27013 1.51111 -0.005834 0.003176 -0.004794 -P 10.29542 4.31488 4.35402 -0.016398 -0.013288 0.001947 -P 4.31488 10.29542 4.35402 -0.013288 -0.016398 0.001947 -P 4.40293 4.40293 10.21275 0.003914 0.003914 0.003587 -P 1.47778 1.47778 4.40788 1.8e-5 1.8e-5 0.015762 -P 1.47435 4.37837 1.44506 -0.008185 0.014783 0.006085 -P 4.37837 1.47435 1.44506 0.014783 -0.008185 0.006085 -P 4.37705 4.37705 4.41227 0.008337 0.008337 -0.000363 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.41309735 stress="4.58401 0.04947 -0.02947 0.04947 4.58401 -0.02947 -0.02947 -0.02947 14.14343" pbc="T T T" -In 8.78175 8.78175 10.06503 0.00189 0.00189 0.02448 -In 8.78286 8.78286 7.50293 0.004145 0.004145 -0.019858 -In 11.66111 11.66111 8.79545 0.000248 0.000248 -0.012101 -In 0.14363 8.73823 0.1717 0.004496 -0.007024 -0.015009 -In 8.73823 0.14363 0.1717 -0.007024 0.004496 -0.015009 -In 0.14303 8.8259 5.69343 0.00491 0.010501 0.008002 -In 11.66321 5.89905 8.77844 -0.000997 0.003579 -0.004024 -In 8.8259 0.14303 5.69343 0.010501 0.00491 0.008002 -In 8.82662 5.71581 0.16667 0.004674 -0.00905 -0.009223 -In 5.89905 11.66321 8.77844 0.003579 -0.000997 -0.004024 -In 5.71581 8.82662 0.16667 -0.00905 0.004674 -0.009223 -In 8.73795 5.71524 5.69861 -0.014562 -0.006938 0.003425 -In 5.71524 8.73795 5.69861 -0.006938 -0.014562 0.003425 -In 5.89852 5.89852 8.79299 0.006049 0.006049 -0.00989 -In 2.92797 8.78106 8.78476 -0.001407 -0.001802 -0.006177 -In 8.78106 2.92797 8.78476 -0.001802 -0.001407 -0.006177 -In 8.78192 8.78192 2.93069 -0.002084 -0.002084 -0.005435 -In 2.93354 0.01783 11.67854 -0.001434 -0.004101 -0.003262 -In 0.01783 2.93354 11.67854 -0.004101 -0.001434 -0.003262 -In 0.03045 0.03045 2.92264 0.006592 0.006592 -0.041843 -In 2.91403 0.02689 5.89411 0.013757 -0.014604 0.007349 -In 0.02689 2.91403 5.89411 -0.014604 0.013757 0.007349 -In 2.91618 5.83146 11.67292 0.008538 0.013675 0.002487 -In 0.03424 5.82596 2.94201 0.006939 -0.002112 0.028732 -In 5.83146 2.91618 11.67292 0.013675 0.008538 0.002487 -In 5.82596 0.03424 2.94201 -0.002112 0.006939 0.028732 -In 2.93765 5.82823 5.89423 -0.010146 0.016158 0.007009 -In 5.82823 2.93765 5.89423 0.016158 -0.010146 0.007009 -In 5.82461 5.82461 2.92518 -0.002869 -0.002869 -0.045175 -In 2.92415 2.92415 8.78942 0.010602 0.010602 -0.013844 -In 2.93858 8.78021 2.9345 0.003738 -0.002954 0.015854 -In 8.78021 2.93858 2.9345 -0.002954 0.003738 0.015854 -In 2.92902 2.92902 2.92389 -0.004683 -0.004683 0.011981 -P 10.46544 10.46544 10.69746 -0.002397 -0.002397 0.002645 -P 10.46739 7.09861 6.87721 0.001443 0.002142 0.007143 -P 7.09861 10.46739 6.87721 0.002142 0.001443 0.007143 -P 7.097 7.097 10.69155 0.00506 0.00506 0.001429 -P 1.44981 10.23588 7.32826 0.003395 0.003184 -0.007502 -P 1.44836 7.32924 10.24177 0.014426 -0.00166 0.012866 -P 10.23588 1.44981 7.32826 0.003184 0.003395 -0.007502 -P 10.26548 7.29899 1.51299 0.010328 -0.020561 0.022193 -P 7.32924 1.44836 10.24177 -0.00166 0.014426 0.012866 -P 7.29899 10.26548 1.51299 -0.020561 0.010328 0.022193 -P 10.2644 10.2644 4.34799 0.009184 0.009184 0.007303 -P 10.23541 4.40434 10.2418 -0.004428 -0.007184 0.014547 -P 4.40434 10.23541 10.2418 -0.007184 -0.004428 0.014547 -P 7.30001 7.30001 4.3504 -0.017514 -0.017514 -0.003845 -P 7.32488 4.40399 7.32761 0.009722 -0.002405 -0.008166 -P 4.40399 7.32488 7.32761 -0.002405 0.009722 -0.008166 -P 1.4491 1.4491 10.21628 -0.013483 -0.013483 0.016569 -P 1.54808 10.28446 1.52229 -0.006458 0.024603 -0.035111 -P 10.28446 1.54808 1.52229 0.024603 -0.006458 -0.035111 -P 1.5499 7.27425 4.35056 0.000269 -0.003345 0.001766 -P 1.45176 4.40246 7.35868 -0.007487 -0.001356 -0.005813 -P 7.27425 1.5499 4.35056 -0.003345 0.000269 0.001766 -P 4.40246 1.45176 7.35868 -0.001356 -0.007487 -0.005813 -P 7.27089 4.31333 1.51017 0.002973 -0.011206 -0.001125 -P 4.31333 7.27089 1.51017 -0.011206 0.002973 -0.001125 -P 10.2949 4.31464 4.35499 -0.018362 -0.016424 -0.009351 -P 4.31464 10.2949 4.35499 -0.016424 -0.018362 -0.009351 -P 4.40326 4.40326 10.21112 -0.000621 -0.000621 0.019398 -P 1.47779 1.47779 4.40865 -0.001649 -0.001649 0.01166 -P 1.47471 4.37816 1.44485 -0.012554 0.01744 0.005135 -P 4.37816 1.47471 1.44485 0.01744 -0.012554 0.005135 -P 4.37693 4.37693 4.41288 0.011199 0.011199 -0.006963 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.61679577 stress="6.35998 2.37089 0.96772 2.37089 6.35998 0.96772 0.96772 0.96772 5.08203" pbc="T T T" -In 8.78064 8.78064 9.09556 0.000771 0.000771 -0.531002 -In 10.39937 10.39937 10.33814 0.2993 0.2993 0.267824 -In 10.54725 7.01403 7.09828 -0.042286 0.029088 -0.006732 -In 7.01403 10.54725 7.09828 0.029088 -0.042286 -0.006732 -In 7.16191 7.16191 10.33814 -0.311749 -0.311749 0.253417 -In 1.49537 10.23104 7.31777 -0.044742 0.009441 -0.034413 -In 1.49754 7.35903 10.29165 -0.048374 -0.043133 0.024059 -In 10.23104 1.49537 7.31777 0.009441 -0.044742 -0.034413 -In 10.23822 7.32306 1.47008 -0.0231 0.007251 -0.028432 -In 7.35903 1.49754 10.29165 -0.043133 -0.048374 0.024059 -In 7.32306 10.23822 1.47008 0.007251 -0.0231 -0.028432 -In 10.18808 10.18808 4.4864 0.179505 0.179505 -0.006431 -In 10.20224 4.35622 10.29165 0.089908 0.194368 0.089344 -In 4.35622 10.20224 10.29165 0.194368 0.089908 0.089344 -In 7.37319 7.37319 4.4864 -0.193846 -0.193846 -0.006061 -In 7.33024 4.35839 7.31777 -0.079263 0.192446 -0.078046 -In 4.35839 7.33024 7.31777 0.192446 -0.079263 -0.078046 -In 1.50294 1.50294 10.23884 -0.071368 -0.071368 0.030798 -In 1.50401 10.25909 1.51729 -0.13671 0.035646 -0.053421 -In 10.25909 1.50401 1.51729 0.035646 -0.13671 -0.053421 -In 1.58531 7.28576 4.29424 -0.39776 -0.398247 0.523154 -In 1.49744 4.35632 7.32564 -0.193228 0.227178 -0.190886 -In 7.28576 1.58531 4.29424 -0.398247 -0.39776 0.523154 -In 4.35632 1.49744 7.32564 0.227178 -0.193228 -0.190886 -In 7.30218 4.34975 1.51729 -0.097472 0.313124 -0.091108 -In 4.34975 7.30218 1.51729 0.313124 -0.097472 -0.091108 -In 10.27551 4.26845 4.29424 0.361118 0.603583 0.472944 -In 4.26845 10.27551 4.29424 0.603583 0.361118 0.472944 -In 4.35081 4.35081 10.23884 0.328883 0.328883 0.298544 -In 1.45343 1.45343 4.3857 0.15612 0.15612 0.134087 -In 1.46143 4.39233 1.4767 -0.007965 0.04869 -0.035849 -In 4.39233 1.46143 1.4767 0.04869 -0.007965 -0.035849 -In 4.40033 4.40033 4.3857 -0.109462 -0.109462 0.020135 -P 8.78064 8.78064 6.67275 0.003496 0.003496 0.022116 -P 0.06747 0.06747 8.7477 0.005285 0.005285 0.002762 -P 0.04656 8.8066 0.06555 -0.004839 0.013166 -0.015041 -P 8.8066 0.04656 0.06555 0.013166 -0.004839 -0.015041 -P 0.16937 8.73127 5.76562 -0.029498 0.019078 0.047332 -P 0.0605 5.79326 8.88135 0.015644 0.017725 -0.039027 -P 8.73127 0.16937 5.76562 0.019078 -0.029498 0.047332 -P 8.75468 5.8072 0.06555 0.005063 0.027431 -0.011021 -P 5.79326 0.0605 8.88135 0.017725 0.015644 -0.039027 -P 5.8072 8.75468 0.06555 0.027431 0.005063 -0.011021 -P 8.83 5.68438 5.76562 -0.019378 0.0627 0.049045 -P 5.68438 8.83 5.76562 0.0627 -0.019378 0.049045 -P 5.78629 5.78629 8.7477 0.03972 0.03972 0.029449 -P 2.95016 8.78168 8.79339 -0.245002 -0.007828 0.028857 -P 8.78168 2.95016 8.79339 -0.007828 -0.245002 0.028857 -P 8.78064 8.78064 2.94 0.006089 0.006089 -0.182244 -P 2.92863 0.00951 0.00674 -0.048001 0.020076 0.043788 -P 0.00951 2.92863 0.00674 0.020076 -0.048001 0.043788 -P 0.01045 0.01045 2.95347 -0.340682 -0.340682 0.148058 -P 2.93567 0.00204 5.84732 -0.145731 0.209101 0.124116 -P 0.00204 2.93567 5.84732 0.209101 -0.145731 0.124116 -P 2.93701 5.85123 0.01942 -0.068558 -0.079931 -0.075049 -P 11.70386 5.85741 2.93338 0.09402 -0.079591 -0.126464 -P 5.85123 2.93701 0.01942 -0.079931 -0.068558 -0.075049 -P 5.85741 11.70386 2.93338 -0.079591 0.09402 -0.126464 -P 2.94882 5.83143 5.85724 -0.184199 0.037811 -0.000345 -P 5.83143 2.94882 5.85724 0.037811 -0.184199 -0.000345 -P 5.84331 5.84331 2.95347 0.350866 0.350866 0.140112 -P 2.95352 2.95352 8.77252 -0.314154 -0.314154 0.093504 -P 2.94749 8.77497 2.95564 -0.228282 0.034136 -1.012386 -P 8.77497 2.94749 2.95564 0.034136 -0.228282 -1.012386 -P 2.93078 2.93078 2.93071 -0.043441 -0.043441 0.076096 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91707384 stress="5.46022 -0.74218 -0.02209 -0.74218 5.46022 -0.02209 -0.02209 -0.02209 4.45705" pbc="T T T" -In 8.78398 8.78398 9.04455 -0.002516 -0.002516 -0.037176 -In 10.41428 10.41428 10.35318 0.002306 0.002306 -0.007099 -In 10.53121 7.0336 7.11949 0.023332 -0.026034 -0.00868 -In 7.0336 10.53121 7.11949 -0.026034 0.023332 -0.00868 -In 7.15312 7.15312 10.3527 -0.009739 -0.009739 -0.006851 -In 1.48884 10.23468 7.32032 0.011542 6.0e-5 -0.004904 -In 1.48958 7.35002 10.29979 0.007948 0.004747 0.007931 -In 10.23468 1.48884 7.32032 6.0e-5 0.011542 -0.004904 -In 10.23874 7.32733 1.47114 0.007519 -0.014111 -0.000752 -In 7.35002 1.48958 10.29979 0.004747 0.007948 0.007931 -In 7.32733 10.23874 1.47114 -0.014111 0.007519 -0.000752 -In 10.18845 10.18845 4.49805 0.005059 0.005059 0.012813 -In 10.21582 4.36829 10.30018 -0.010608 -0.009943 0.005755 -In 4.36829 10.21582 10.30018 -0.009943 -0.010608 0.005755 -In 7.37625 7.37625 4.49708 -0.008634 -0.008634 0.011393 -In 7.32851 4.3677 7.31997 0.00057 -0.012604 -0.001987 -In 4.3677 7.32851 7.31997 -0.012604 0.00057 -0.001987 -In 1.4854 1.4854 10.2468 -0.001732 -0.001732 -0.007047 -In 1.45098 10.27797 1.50286 -0.010268 0.004201 -0.001647 -In 10.27797 1.45098 1.50286 0.004201 -0.010268 -0.001647 -In 1.5563 7.2848 4.31481 0.00946 -0.001733 -0.009375 -In 1.48308 4.37245 7.32347 -0.006093 0.008684 -0.01132 -In 7.2848 1.5563 4.31481 -0.001733 0.00946 -0.009375 -In 4.37245 1.48308 7.32347 0.008684 -0.006093 -0.01132 -In 7.28697 4.40504 1.50269 -0.004598 0.009743 0.000335 -In 4.40504 7.28697 1.50269 0.009743 -0.004598 0.000335 -In 10.27968 4.30123 4.31438 0.000459 -0.012013 -0.003881 -In 4.30123 10.27968 4.31438 -0.012013 0.000459 -0.003881 -In 4.37202 4.37202 10.24949 -0.002924 -0.002924 -0.017106 -In 1.46396 1.46396 4.39408 -0.001567 -0.001567 0.009909 -In 1.46908 4.38535 1.45984 0.004673 -0.001481 0.005581 -In 4.38535 1.46908 1.45984 -0.001481 0.004673 0.005581 -In 4.38991 4.38991 4.39213 0.005862 0.005862 0.01477 -P 8.78249 8.78249 6.63224 -0.00067 -0.00067 -0.014002 -P 0.06289 0.06289 8.74798 -0.000537 -0.000537 -0.014955 -P 0.0318 8.80163 0.05468 -0.0029 -0.0135 -0.000494 -P 8.80163 0.0318 0.05468 -0.0135 -0.0029 -0.000494 -P 0.15831 8.73713 5.78129 0.018008 -0.014738 0.005687 -P 0.05381 5.80356 8.8777 0.020425 -0.016886 0.023899 -P 8.73713 0.15831 5.78129 -0.014738 0.018008 0.005687 -P 8.76435 5.82517 0.05546 0.004013 0.008899 -0.001611 -P 5.80356 0.05381 8.8777 -0.016886 0.020425 0.023899 -P 5.82517 8.76435 0.05546 0.008899 0.004013 -0.001611 -P 8.82761 5.69824 5.78187 0.007994 -0.012869 0.00201 -P 5.69824 8.82761 5.78187 -0.012869 0.007994 0.00201 -P 5.7941 5.7941 8.7493 0.006646 0.006646 -0.010862 -P 2.92873 8.78283 8.80491 0.004136 -0.004159 0.001102 -P 8.78283 2.92873 8.80491 -0.004159 0.004136 0.001102 -P 8.78313 8.78313 2.92832 -0.005969 -0.005969 0.0063 -P 2.9104 0.0093 0.01283 0.004732 0.003846 0.017175 -P 0.0093 2.9104 0.01283 0.003846 0.004732 0.017175 -P -0.02685 -0.02685 2.99851 0.004834 0.004834 0.018957 -P 2.92447 0.01632 5.86011 0.006681 -0.005952 -0.005306 -P 0.01632 2.92447 5.86011 -0.005952 0.006681 -0.005306 -P 2.94438 5.8467 0.01413 -0.001855 0.001992 0.016551 -P 0.00938 5.84718 2.91057 0.008427 -0.000306 -0.008407 -P 5.8467 2.94438 0.01413 0.001992 -0.001855 0.016551 -P 5.84718 0.00938 2.91057 -0.000306 0.008427 -0.008407 -P 2.93157 5.83884 5.85986 -0.003832 0.008361 -0.004368 -P 5.83884 2.93157 5.85986 0.008361 -0.003832 -0.004368 -P 5.88178 5.88178 2.99833 0.003804 0.003804 0.019811 -P 2.92852 2.92852 8.79064 0.006236 0.006236 -0.021427 -P 2.92797 8.78323 2.86063 0.003173 -0.008281 0.001175 -P 8.78323 2.92797 2.86063 -0.008281 0.003173 0.001175 -P 2.92668 2.92668 2.9315 0.000678 0.000678 -0.006368 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91771407 stress="5.41509 -0.66821 -0.0372 -0.66821 5.41509 -0.0372 -0.0372 -0.0372 4.48163" pbc="T T T" -In 8.78407 8.78407 9.03878 -0.001596 -0.001596 0.008436 -In 10.41356 10.41356 10.35114 -0.00803 -0.00803 -0.002543 -In 10.53115 7.03377 7.12068 0.035565 -0.040273 -0.001215 -In 7.03377 10.53115 7.12068 -0.040273 0.035565 -0.001215 -In 7.15446 7.15446 10.35119 -0.007602 -0.007602 -0.009888 -In 1.48951 10.23552 7.32017 0.012888 -0.00789 -0.001499 -In 1.49004 7.34943 10.30145 0.012134 0.007809 0.000844 -In 10.23552 1.48951 7.32017 -0.00789 0.012888 -0.001499 -In 10.24059 7.32552 1.47215 -0.006306 -0.00241 -0.003139 -In 7.34943 1.49004 10.30145 0.007809 0.012134 0.000844 -In 7.32552 10.24059 1.47215 -0.00241 -0.006306 -0.003139 -In 10.18741 10.18741 4.50132 0.002645 0.002645 0.005246 -In 10.21632 4.36785 10.30155 -0.016793 -0.016743 -0.000761 -In 4.36785 10.21632 10.30155 -0.016743 -0.016793 -0.000761 -In 7.37747 7.37747 4.50023 -0.009073 -0.009073 0.004775 -In 7.32842 4.36708 7.31999 0.00293 -0.01697 0.00187 -In 4.36708 7.32842 7.31999 -0.01697 0.00293 0.00187 -In 1.48388 1.48388 10.24783 0.009025 0.009025 -0.023666 -In 1.44771 10.27865 1.50163 -0.005216 -0.001548 0.013455 -In 10.27865 1.44771 1.50163 -0.001548 -0.005216 0.013455 -In 1.55613 7.28604 4.31185 0.015265 -0.00033 0.004814 -In 1.4821 4.37331 7.32226 0.003187 0.003944 0.001383 -In 7.28604 1.55613 4.31185 -0.00033 0.015265 0.004814 -In 4.37331 1.4821 7.32226 0.003944 0.003187 0.001383 -In 7.28691 4.40804 1.50163 -0.003351 0.004458 0.015203 -In 4.40804 7.28691 1.50163 0.004458 -0.003351 0.015203 -In 10.27889 4.30065 4.3118 -0.002639 -0.012505 0.011569 -In 4.30065 10.27889 4.3118 -0.012505 -0.002639 0.011569 -In 4.37243 4.37243 10.249 -0.005268 -0.005268 -0.02706 -In 1.4645 1.4645 4.3968 -0.00407 -0.00407 -0.006153 -In 1.46862 4.38585 1.45838 0.016977 -0.01027 0.013115 -In 4.38585 1.46862 1.45838 -0.01027 0.016977 0.013115 -In 4.38948 4.38948 4.39501 0.010601 0.010601 0.003051 -P 8.78264 8.78264 6.63058 -0.001161 -0.001161 -0.046273 -P 0.06203 0.06203 8.74786 0.00615 0.00615 -0.02099 -P 0.03056 8.80128 0.05364 -0.005121 -0.015481 0.001518 -P 8.80128 0.03056 0.05364 -0.015481 -0.005121 0.001518 -P 0.15963 8.73574 5.7825 0.015063 -0.00886 0.000459 -P 0.05484 5.80228 8.87981 0.012132 -0.0061 0.013143 -P 8.73574 0.15963 5.7825 -0.00886 0.015063 0.000459 -P 8.76441 5.82624 0.05447 0.011752 0.011701 0.000446 -P 5.80228 0.05484 8.87981 -0.0061 0.012132 0.013143 -P 5.82624 8.76441 0.05447 0.011701 0.011752 0.000446 -P 8.82889 5.69664 5.78339 0.007923 -0.007719 -0.008754 -P 5.69664 8.82889 5.78339 -0.007719 0.007923 -0.008754 -P 5.7949 5.7949 8.74851 0.002666 0.002666 -0.007375 -P 2.92822 8.78275 8.80542 0.006669 -0.001975 0.005445 -P 8.78275 2.92822 8.80542 -0.001975 0.006669 0.005445 -P 8.78319 8.78319 2.92748 -0.005615 -0.005615 0.013422 -P 2.90826 0.00884 0.01355 0.017524 0.005791 0.017104 -P 0.00884 2.90826 0.01355 0.005791 0.017524 0.017104 -P -0.02794 -0.02794 3.00112 0.011969 0.011969 0.020691 -P 2.9259 0.01536 5.86003 0.002085 -0.00562 -0.010078 -P 0.01536 2.9259 5.86003 -0.00562 0.002085 -0.010078 -P 2.94681 5.84729 0.01458 -0.014103 -0.00364 0.017141 -P 0.01009 5.84642 2.91167 0.007619 -0.001696 -0.021386 -P 5.84729 2.94681 0.01458 -0.00364 -0.014103 0.017141 -P 5.84642 0.01009 2.91167 -0.001696 0.007619 -0.021386 -P 2.92979 5.84062 5.85954 0.001961 0.00424 -0.007195 -P 5.84062 2.92979 5.85954 0.00424 0.001961 -0.007195 -P 5.88274 5.88274 3.00043 -0.001307 -0.001307 0.02465 -P 2.92809 2.92809 8.79059 0.003134 0.003134 -0.026153 -P 2.92788 8.78353 2.85826 0.00181 -0.008759 -0.012265 -P 8.78353 2.92788 2.85826 -0.008759 0.00181 -0.012265 -P 2.92695 2.92695 2.93211 -0.001575 -0.001575 -0.012604 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91936109 stress="5.36513 -0.62115 0.01664 -0.62115 5.36513 0.01664 0.01664 0.01664 4.43005" pbc="T T T" -In 8.784 8.784 9.03499 -0.004889 -0.004889 -0.015477 -In 10.41223 10.41223 10.34928 -0.001622 -0.001622 -0.000626 -In 10.53448 7.03009 7.12151 0.009746 -0.012177 -0.010334 -In 7.03009 10.53448 7.12151 -0.012177 0.009746 -0.010334 -In 7.15481 7.15481 10.34905 -0.001211 -0.001211 -0.002536 -In 1.49127 10.23545 7.3199 0.007767 -0.009865 -0.00121 -In 1.49155 7.3497 10.30284 0.009314 0.002375 0.003859 -In 10.23545 1.49127 7.3199 -0.009865 0.007767 -0.00121 -In 10.24147 7.32385 1.47265 -0.01428 0.011542 0.00473 -In 7.3497 1.49155 10.30284 0.002375 0.009314 0.003859 -In 7.32385 10.24147 1.47265 0.011542 -0.01428 0.00473 -In 10.18683 10.18683 4.50443 -0.00205 -0.00205 0.004345 -In 10.21512 4.36591 10.30257 -0.004253 -0.007648 0.005741 -In 4.36591 10.21512 10.30257 -0.007648 -0.004253 0.005741 -In 7.37758 7.37758 4.50318 -0.00178 -0.00178 0.005599 -In 7.32862 4.36498 7.32019 0.004648 -0.003837 -0.002942 -In 4.36498 7.32862 7.32019 -0.003837 0.004648 -0.002942 -In 1.48352 1.48352 10.24641 0.011644 0.011644 -0.011286 -In 1.44463 10.27904 1.50192 -0.001669 -0.004754 0.011046 -In 10.27904 1.44463 1.50192 -0.004754 -0.001669 0.011046 -In 1.55743 7.287 4.30995 0.006478 -0.003269 -0.001015 -In 1.48162 4.37436 7.32144 0.003488 0.001002 -0.000125 -In 7.287 1.55743 4.30995 -0.003269 0.006478 -0.001015 -In 4.37436 1.48162 7.32144 0.001002 0.003488 -0.000125 -In 7.28655 4.41085 1.50224 -0.002037 0.007697 0.008779 -In 4.41085 7.28655 1.50224 0.007697 -0.002037 0.008779 -In 10.27801 4.299 4.31085 0.000299 -0.002113 -0.005537 -In 4.299 10.27801 4.31085 -0.002113 0.000299 -0.005537 -In 4.37225 4.37225 10.24604 -0.002421 -0.002421 -0.004773 -In 1.46455 1.46455 4.39839 0.005916 0.005916 -0.008862 -In 1.46986 4.38528 1.45847 0.01306 -0.0076 0.012878 -In 4.38528 1.46986 1.45847 -0.0076 0.01306 0.012878 -In 4.39014 4.39014 4.39758 -0.000774 -0.000774 -0.007938 -P 8.78265 8.78265 6.62487 -0.000912 -0.000912 -0.006509 -P 0.06194 0.06194 8.74577 0.003192 0.003192 -0.010389 -P 0.02909 8.79955 0.05296 -0.001713 0.002878 0.00306 -P 8.79955 0.02909 0.05296 0.002878 -0.001713 0.00306 -P 0.16211 8.7338 5.7835 0.004555 -0.002741 -0.000217 -P 0.05681 5.80068 8.88273 0.005416 -0.007108 0.012529 -P 8.7338 0.16211 5.7835 -0.002741 0.004555 -0.000217 -P 8.76556 5.8282 0.05373 -0.004721 -8.0e-5 -0.000116 -P 5.80068 0.05681 8.88273 -0.007108 0.005416 0.012529 -P 5.8282 8.76556 0.05373 -8.0e-5 -0.004721 -0.000116 -P 8.83065 5.69463 5.78377 -0.000161 -0.002504 -0.001848 -P 5.69463 8.83065 5.78377 -0.002504 -0.000161 -0.001848 -P 5.79579 5.79579 8.74719 -0.005497 -0.005497 -0.011084 -P 2.92845 8.78249 8.80635 7.2e-5 -0.000555 0.002785 -P 8.78249 2.92845 8.80635 -0.000555 7.2e-5 0.002785 -P 8.7827 8.7827 2.92809 -0.00194 -0.00194 0.008169 -P 2.90822 0.00903 0.01575 0.004104 0.006359 0.00053 -P 0.00903 2.90822 0.01575 0.006359 0.004104 0.00053 -P -0.02767 -0.02767 3.00515 0.002417 0.002417 0.007711 -P 2.92723 0.01406 5.85901 -0.003923 0.007613 -0.001149 -P 0.01406 2.92723 5.85901 0.007613 -0.003923 -0.001149 -P 2.9474 5.84741 0.01656 0.001299 -0.010116 -0.000896 -P 0.01138 5.84566 2.91052 0.001175 -0.005389 -0.005282 -P 5.84741 2.9474 0.01656 -0.010116 0.001299 -0.000896 -P 5.84566 0.01138 2.91052 -0.005389 0.001175 -0.005282 -P 2.92857 5.84244 5.85861 0.006527 -0.0074 -0.000728 -P 5.84244 2.92857 5.85861 -0.0074 0.006527 -0.000728 -P 5.88338 5.88338 3.00443 -0.001511 -0.001511 0.010797 -P 2.92805 2.92805 8.78808 -0.000799 -0.000799 -0.022106 -P 2.92798 8.78294 2.85522 0.000939 0.000914 -0.009145 -P 8.78294 2.92798 2.85522 0.000914 0.000939 -0.009145 -P 2.92701 2.92701 2.93139 0.002882 0.002882 0.014176 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91953784 stress="5.33161 -0.5979 0.04343 -0.5979 5.33161 0.04343 0.04343 0.04343 4.39625" pbc="T T T" -In 8.78396 8.78396 9.03312 -0.006503 -0.006503 -0.027073 -In 10.41158 10.41158 10.34836 0.001644 0.001644 0.000528 -In 10.53612 7.02828 7.12191 -0.002944 0.001613 -0.014758 -In 7.02828 10.53612 7.12191 0.001613 -0.002944 -0.014758 -In 7.15498 7.15498 10.348 0.001988 0.001988 0.001428 -In 1.49214 10.23542 7.31978 0.004927 -0.01079 -0.001031 -In 1.4923 7.34984 10.30353 0.007806 -0.000366 0.005308 -In 10.23542 1.49214 7.31978 -0.01079 0.004927 -0.001031 -In 10.24191 7.32302 1.4729 -0.018279 0.01862 0.008549 -In 7.34984 1.4923 10.30353 -0.000366 0.007806 0.005308 -In 7.32302 10.24191 1.4729 0.01862 -0.018279 0.008549 -In 10.18655 10.18655 4.50595 -0.004278 -0.004278 0.003583 -In 10.21453 4.36495 10.30307 0.002125 -0.002885 0.008902 -In 4.36495 10.21453 10.30307 -0.002885 0.002125 0.008902 -In 7.37764 7.37764 4.50464 0.001818 0.001818 0.005688 -In 7.32872 4.36395 7.32029 0.005449 0.002975 -0.005357 -In 4.36395 7.32872 7.32029 0.002975 0.005449 -0.005357 -In 1.48334 1.48334 10.24571 0.012872 0.012872 -0.004951 -In 1.44311 10.27923 1.50206 0.00028 -0.006366 0.009768 -In 10.27923 1.44311 1.50206 -0.006366 0.00028 0.009768 -In 1.55808 7.28747 4.30902 0.001976 -0.004774 -0.003837 -In 1.48139 4.37489 7.32103 0.003654 -0.000628 -0.000706 -In 7.28747 1.55808 4.30902 -0.004774 0.001976 -0.003837 -In 4.37489 1.48139 7.32103 -0.000628 0.003654 -0.000706 -In 7.28637 4.41224 1.50253 -0.001376 0.009236 0.005525 -In 4.41224 7.28637 1.50253 0.009236 -0.001376 0.005525 -In 10.27757 4.29818 4.31039 0.0018 0.003196 -0.013991 -In 4.29818 10.27757 4.31039 0.003196 0.0018 -0.013991 -In 4.37217 4.37217 10.24458 -0.000967 -0.000967 0.006585 -In 1.46457 1.46457 4.39917 0.010842 0.010842 -0.010334 -In 1.47047 4.385 1.45851 0.01087 -0.006168 0.012655 -In 4.385 1.47047 1.45851 -0.006168 0.01087 0.012655 -In 4.39046 4.39046 4.39885 -0.006513 -0.006513 -0.0136 -P 8.78266 8.78266 6.62206 -0.000807 -0.000807 0.013065 -P 0.06189 0.06189 8.74474 0.001694 0.001694 -0.005215 -P 0.02837 8.79869 0.05263 -9.4e-5 0.011931 0.00378 -P 8.79869 0.02837 0.05263 0.011931 -9.4e-5 0.00378 -P 0.16333 8.73285 5.784 -0.000569 0.000202 -0.000521 -P 0.05778 5.7999 8.88417 0.002105 -0.007634 0.012313 -P 8.73285 0.16333 5.784 0.000202 -0.000569 -0.000521 -P 8.76613 5.82917 0.05337 -0.012863 -0.005852 -0.000468 -P 5.7999 0.05778 8.88417 -0.007634 0.002105 0.012313 -P 5.82917 8.76613 0.05337 -0.005852 -0.012863 -0.000468 -P 8.83152 5.69364 5.78396 -0.004109 2.4e-5 0.001565 -P 5.69364 8.83152 5.78396 2.4e-5 -0.004109 0.001565 -P 5.79623 5.79623 8.74654 -0.009508 -0.009508 -0.01297 -P 2.92856 8.78237 8.8068 -0.003237 0.000131 0.001481 -P 8.78237 2.92856 8.8068 0.000131 -0.003237 0.001481 -P 8.78246 8.78246 2.92839 -0.000143 -0.000143 0.005486 -P 2.9082 0.00912 0.01684 -0.00252 0.00661 -0.007603 -P 0.00912 2.9082 0.01684 0.00661 -0.00252 -0.007603 -P -0.02754 -0.02754 3.00714 -0.002316 -0.002316 0.00138 -P 2.92788 0.01342 5.85851 -0.006892 0.01415 0.003277 -P 0.01342 2.92788 5.85851 0.01415 -0.006892 0.003277 -P 2.94769 5.84747 0.01753 0.008899 -0.013302 -0.00976 -P 0.01202 5.84529 2.90995 -0.001978 -0.007245 0.002726 -P 5.84747 2.94769 0.01753 -0.013302 0.008899 -0.00976 -P 5.84529 0.01202 2.90995 -0.007245 -0.001978 0.002726 -P 2.92796 5.84333 5.85815 0.008758 -0.013139 0.002454 -P 5.84333 2.92796 5.85815 -0.013139 0.008758 0.002454 -P 5.8837 5.8837 3.0064 -0.001626 -0.001626 0.004029 -P 2.92802 2.92802 8.78684 -0.002771 -0.002771 -0.020144 -P 2.92803 8.78265 2.85372 0.000499 0.005695 -0.007711 -P 8.78265 2.92803 2.85372 0.005695 0.000499 -0.007711 -P 2.92704 2.92704 2.93104 0.005051 0.005051 0.027399 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92018501 stress="5.29349 -0.62692 0.00356 -0.62692 5.29349 0.00356 0.00356 0.00356 4.40015" pbc="T T T" -In 8.78325 8.78325 9.02833 0.000437 0.000437 0.006088 -In 10.41106 10.41106 10.34745 -0.000409 -0.000409 -0.011153 -In 10.53755 7.02653 7.12081 0.001697 -0.001101 -0.000622 -In 7.02653 10.53755 7.12081 -0.001101 0.001697 -0.000622 -In 7.15536 7.15536 10.34703 -0.00313 -0.00313 -0.008776 -In 1.49357 10.23425 7.31953 -0.001783 0.001967 -0.001341 -In 1.4939 7.34994 10.30481 -0.002416 -0.004068 0.009458 -In 10.23425 1.49357 7.31953 0.001967 -0.001783 -0.001341 -In 10.24046 7.3241 1.47405 -0.004891 0.004754 -0.00058 -In 7.34994 1.4939 10.30481 -0.004068 -0.002416 0.009458 -In 7.3241 10.24046 1.47405 0.004754 -0.004891 -0.00058 -In 10.1858 10.1858 4.50794 -0.000557 -0.000557 0.007316 -In 10.21412 4.36365 10.30453 0.005447 0.002006 0.00894 -In 4.36365 10.21412 10.30453 0.002006 0.005447 0.00894 -In 7.37789 7.37789 4.50677 0.001856 0.001856 0.008421 -In 7.3294 4.36317 7.31983 -0.000117 0.003287 -0.002589 -In 4.36317 7.3294 7.31983 0.003287 -0.000117 -0.002589 -In 1.48449 1.48449 10.24446 0.003681 0.003681 -0.00634 -In 1.44153 10.27878 1.50323 0.001145 0.008268 -0.003525 -In 10.27878 1.44153 1.50323 0.008268 0.001145 -0.003525 -In 1.55897 7.28747 4.30763 0.001138 -0.006642 -0.00015 -In 1.48152 4.37537 7.32053 -0.004061 0.002747 -0.001117 -In 7.28747 1.55897 4.30763 -0.006642 0.001138 -0.00015 -In 4.37537 1.48152 7.32053 0.002747 -0.004061 -0.001117 -In 7.28604 4.41465 1.50342 -0.007754 -0.000992 -0.003685 -In 4.41465 7.28604 1.50342 -0.000992 -0.007754 -0.003685 -In 10.2773 4.29766 4.30844 0.00595 -0.00049 0.000273 -In 4.29766 10.2773 4.30844 -0.00049 0.00595 0.000273 -In 4.37198 4.37198 10.24373 -0.004974 -0.004974 -0.007323 -In 1.46572 1.46572 4.39891 0.000113 0.000113 -0.000224 -In 1.47225 4.38406 1.45987 0.002442 -0.003283 0.000652 -In 4.38406 1.47225 1.45987 -0.003283 0.002442 0.000652 -In 4.39012 4.39012 4.39877 -5.7e-5 -5.7e-5 -0.000679 -P 8.78258 8.78258 6.62046 -0.000619 -0.000619 -0.002978 -P 0.06201 0.06201 8.74311 0.000797 0.000797 0.003283 -P 0.0276 8.79903 0.05267 0.000222 0.005463 0.003268 -P 8.79903 0.0276 0.05267 0.005463 0.000222 0.003268 -P 0.16456 8.73186 5.78446 -0.001209 -0.000581 -0.007866 -P 0.05902 5.79827 8.88697 -0.007645 0.004907 -0.006346 -P 8.73186 0.16456 5.78446 -0.000581 -0.001209 -0.007866 -P 8.76539 5.82957 0.05293 -0.006544 -0.00152 0.002804 -P 5.79827 0.05902 8.88697 0.004907 -0.007645 -0.006346 -P 5.82957 8.76539 0.05293 -0.00152 -0.006544 0.002804 -P 8.83201 5.69261 5.78432 8.7e-5 -0.002334 -0.006588 -P 5.69261 8.83201 5.78432 -0.002334 8.7e-5 -0.006588 -P 5.7957 5.7957 8.7445 -0.00331 -0.00331 -0.00141 -P 2.92834 8.78225 8.80743 0.002146 -0.001306 0.00166 -P 8.78225 2.92834 8.80743 -0.001306 0.002146 0.00166 -P 8.7822 8.7822 2.92927 -0.00033 -0.00033 0.015517 -P 2.90792 0.0099 0.01718 -0.010448 0.005687 0.002191 -P 0.0099 2.90792 0.01718 0.005687 -0.010448 0.002191 -P -0.02764 -0.02764 3.00938 -0.002933 -0.002933 -0.000288 -P 2.92785 0.01422 5.85832 -0.000531 0.001352 -0.00157 -P 0.01422 2.92785 5.85832 0.001352 -0.000531 -0.00157 -P 2.94893 5.84615 0.01754 0.010596 -0.003293 0.001694 -P 0.01248 5.84414 2.90964 -0.005557 0.006517 -0.002678 -P 5.84615 2.94893 0.01754 -0.003293 0.010596 0.001694 -P 5.84414 0.01248 2.90964 0.006517 -0.005557 -0.002678 -P 2.92823 5.8429 5.85792 0.005484 -0.004213 -0.001415 -P 5.8429 2.92823 5.85792 -0.004213 0.005484 -0.001415 -P 5.88386 5.88386 3.0089 0.000786 0.000786 0.00114 -P 2.92771 2.92771 8.78344 0.005783 0.005783 0.001065 -P 2.92813 8.78294 2.85134 0.002672 -0.003788 0.001272 -P 8.78294 2.92813 2.85134 -0.003788 0.002672 0.001272 -P 2.9276 2.9276 2.93353 0.003454 0.003454 0.012063 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92019474 stress="5.29803 -0.62957 0.00048 -0.62957 5.29803 0.00048 0.00048 0.00048 4.40767" pbc="T T T" -In 8.78318 8.78318 9.02785 0.001086 0.001086 0.009052 -In 10.411 10.411 10.34736 -0.00058 -0.00058 -0.012435 -In 10.53769 7.02636 7.1207 0.002343 -0.00161 0.000647 -In 7.02636 10.53769 7.1207 -0.00161 0.002343 0.000647 -In 7.1554 7.1554 10.34694 -0.003652 -0.003652 -0.009958 -In 1.49371 10.23414 7.31951 -0.002274 0.003067 -0.001462 -In 1.49406 7.34995 10.30494 -0.003268 -0.004447 0.010035 -In 10.23414 1.49371 7.31951 0.003067 -0.002274 -0.001462 -In 10.24031 7.32421 1.47417 -0.003736 0.003507 -0.001322 -In 7.34995 1.49406 10.30494 -0.004447 -0.003268 0.010035 -In 7.32421 10.24031 1.47417 0.003507 -0.003736 -0.001322 -In 10.18573 10.18573 4.50814 -0.000337 -0.000337 0.007984 -In 10.21408 4.36351 10.30467 0.005724 0.002305 0.009169 -In 4.36351 10.21408 10.30467 0.002305 0.005724 0.009169 -In 7.37791 7.37791 4.50698 0.001927 0.001927 0.008935 -In 7.32947 4.36309 7.31978 -0.000559 0.003226 -0.002404 -In 4.36309 7.32947 7.31978 0.003226 -0.000559 -0.002404 -In 1.48461 1.48461 10.24433 0.002896 0.002896 -0.006613 -In 1.44137 10.27873 1.50335 0.000999 0.009671 -0.004656 -In 10.27873 1.44137 1.50335 0.009671 0.000999 -0.004656 -In 1.55906 7.28747 4.30749 0.001167 -0.006824 3.2e-5 -In 1.48153 4.37542 7.32048 -0.004831 0.003104 -0.001163 -In 7.28747 1.55906 4.30749 -0.006824 0.001167 3.2e-5 -In 4.37542 1.48153 7.32048 0.003104 -0.004831 -0.001163 -In 7.286 4.4149 1.50351 -0.008477 -0.00167 -0.004429 -In 4.4149 7.286 1.50351 -0.00167 -0.008477 -0.004429 -In 10.27727 4.29761 4.30824 0.006322 -0.000933 0.001437 -In 4.29761 10.27727 4.30824 -0.000933 0.006322 0.001437 -In 4.37196 4.37196 10.24365 -0.005422 -0.005422 -0.008792 -In 1.46584 1.46584 4.39889 -0.000846 -0.000846 0.000711 -In 1.47243 4.38397 1.46001 0.001811 -0.003133 -0.000376 -In 4.38397 1.47243 1.46001 -0.003133 0.001811 -0.000376 -In 4.39009 4.39009 4.39876 0.000577 0.000577 0.000549 -P 8.78257 8.78257 6.6203 -0.000604 -0.000604 -0.00456 -P 0.06203 0.06203 8.74295 0.000713 0.000713 0.004154 -P 0.02752 8.79906 0.05267 0.000264 0.004846 0.003258 -P 8.79906 0.02752 0.05267 0.004846 0.000264 0.003258 -P 0.16468 8.73176 5.78451 -0.001269 -0.000665 -0.008593 -P 0.05914 5.79811 8.88725 -0.008583 0.006135 -0.008278 -P 8.73176 0.16468 5.78451 -0.000665 -0.001269 -0.008593 -P 8.76531 5.82962 0.05289 -0.005956 -0.001092 0.003158 -P 5.79811 0.05914 8.88725 0.006135 -0.008583 -0.008278 -P 5.82962 8.76531 0.05289 -0.001092 -0.005956 0.003158 -P 8.83206 5.6925 5.78436 0.000484 -0.002561 -0.0074 -P 5.6925 8.83206 5.78436 -0.002561 0.000484 -0.0074 -P 5.79565 5.79565 8.7443 -0.002708 -0.002708 -0.000249 -P 2.92832 8.78224 8.8075 0.002676 -0.00145 0.001658 -P 8.78224 2.92832 8.8075 -0.00145 0.002676 0.001658 -P 8.78217 8.78217 2.92936 -0.000349 -0.000349 0.016468 -P 2.90789 0.00998 0.01722 -0.011221 0.00561 0.003124 -P 0.00998 2.90789 0.01722 0.00561 -0.011221 0.003124 -P -0.02765 -0.02765 3.00961 -0.002991 -0.002991 -0.000495 -P 2.92785 0.0143 5.8583 0.000117 8.5e-5 -0.002072 -P 0.0143 2.92785 5.8583 8.5e-5 0.000117 -0.002072 -P 2.94905 5.84602 0.01755 0.010778 -0.002313 0.002812 -P 0.01253 5.84402 2.90961 -0.005902 0.007871 -0.003177 -P 5.84602 2.94905 0.01755 -0.002313 0.010778 0.002812 -P 5.84402 0.01253 2.90961 0.007871 -0.005902 -0.003177 -P 2.92826 5.84286 5.8579 0.005149 -0.003329 -0.001813 -P 5.84286 2.92826 5.8579 -0.003329 0.005149 -0.001813 -P 5.88388 5.88388 3.00915 0.001022 0.001022 0.000769 -P 2.92768 2.92768 8.78309 0.006634 0.006634 0.003192 -P 2.92814 8.78296 2.8511 0.002893 -0.004718 0.00221 -P 8.78296 2.92814 2.8511 -0.004718 0.002893 0.00221 -P 2.92766 2.92766 2.93378 0.003299 0.003299 0.010497 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92049209 stress="5.28264 -0.59896 -0.00397 -0.59896 5.28264 -0.00397 -0.00397 -0.00397 4.40102" pbc="T T T" -In 8.78304 8.78304 9.02716 -0.000475 -0.000475 0.003665 -In 10.41076 10.41076 10.34572 0.000801 0.000801 -0.00284 -In 10.53843 7.02559 7.12038 -0.007184 0.006493 -0.005383 -In 7.02559 10.53843 7.12038 0.006493 -0.007184 -0.005383 -In 7.15515 7.15515 10.34555 -0.004212 -0.004212 -0.005754 -In 1.49396 10.23406 7.31927 -0.003073 0.000258 3.2e-5 -In 1.49427 7.34951 10.30645 -0.003068 -0.003126 0.004065 -In 10.23406 1.49396 7.31927 0.000258 -0.003073 3.2e-5 -In 10.23942 7.32495 1.47442 -0.00366 0.002503 -0.002816 -In 7.34951 1.49427 10.30645 -0.003126 -0.003068 0.004065 -In 7.32495 10.23942 1.47442 0.002503 -0.00366 -0.002816 -In 10.18544 10.18544 4.50967 0.001927 0.001927 0.002789 -In 10.21455 4.36331 10.30615 0.002809 0.000677 0.004376 -In 4.36331 10.21455 10.30615 0.000677 0.002809 0.004376 -In 7.3782 7.3782 4.50866 -0.001493 -0.001493 0.004239 -In 7.32964 4.36317 7.31937 0.000263 0.001593 2.3e-5 -In 4.36317 7.32964 7.31937 0.001593 0.000263 2.3e-5 -In 1.48531 1.48531 10.24319 6.4e-5 6.4e-5 -0.006267 -In 1.44094 10.2796 1.50326 0.003063 0.002063 0.001986 -In 10.2796 1.44094 1.50326 0.002063 0.003063 0.001986 -In 1.55948 7.28674 4.30702 0.001905 -0.00426 -0.000305 -In 1.48107 4.37592 7.32018 -0.002731 0.002868 -0.000108 -In 7.28674 1.55948 4.30702 -0.00426 0.001905 -0.000305 -In 4.37592 1.48107 7.32018 0.002868 -0.002731 -0.000108 -In 7.28499 4.41556 1.50335 -0.003421 -0.002351 0.001767 -In 4.41556 7.28499 1.50335 -0.002351 -0.003421 0.001767 -In 10.27785 4.29733 4.30772 0.002981 -0.001608 -0.000849 -In 4.29733 10.27785 4.30772 -0.001608 0.002981 -0.000849 -In 4.37132 4.37132 10.24242 0.001383 0.001383 -0.00385 -In 1.46615 1.46615 4.39887 -0.005874 -0.005874 0.001074 -In 1.47324 4.38331 1.46044 -0.002061 0.002007 -0.000278 -In 4.38331 1.47324 1.46044 0.002007 -0.002061 -0.000278 -In 4.39004 4.39004 4.39879 0.006328 0.006328 0.002284 -P 8.78248 8.78248 6.61926 -0.000588 -0.000588 0.004513 -P 0.06215 0.06215 8.74283 0.002878 0.002878 -0.000998 -P 0.02729 8.7997 0.05303 -0.00287 0.002466 -0.00028 -P 8.7997 0.02729 0.05303 0.002466 -0.00287 -0.00028 -P 0.16497 8.73135 5.78376 0.002807 -0.001673 -0.002042 -P 0.05866 5.7982 8.88733 -0.002447 0.004292 0.000197 -P 8.73135 0.16497 5.78376 -0.001673 0.002807 -0.002042 -P 8.76443 5.82964 0.05308 -0.00112 0.003566 0.000865 -P 5.7982 0.05866 8.88733 0.004292 -0.002447 0.000197 -P 5.82964 8.76443 0.05308 0.003566 -0.00112 0.000865 -P 8.83228 5.69187 5.7837 0.003921 -0.001944 -0.00212 -P 5.69187 8.83228 5.7837 -0.001944 0.003921 -0.00212 -P 5.79518 5.79518 8.74357 -0.001355 -0.001355 -0.000746 -P 2.92853 8.78204 8.80789 0.000954 -0.00027 0.004719 -P 8.78204 2.92853 8.80789 -0.00027 0.000954 0.004719 -P 8.78204 8.78204 2.93142 0.00035 0.00035 0.005513 -P 2.9066 0.01085 0.01767 -0.001711 0.00664 0.000593 -P 0.01085 2.9066 0.01767 0.00664 -0.001711 0.000593 -P -0.028 -0.028 3.01032 -0.000682 -0.000682 0.002394 -P 2.92785 0.01458 5.85802 0.000278 -0.002173 -2.5e-5 -P 0.01458 2.92785 5.85802 -0.002173 0.000278 -2.5e-5 -P 2.95062 5.84532 0.01785 -0.000672 -0.004485 0.000704 -P 0.01206 5.84446 2.90916 -0.000829 0.002986 -0.006807 -P 5.84532 2.95062 0.01785 -0.004485 -0.000672 0.000704 -P 5.84446 0.01206 2.90916 0.002986 -0.000829 -0.006807 -P 2.9289 5.84236 5.85763 -0.001051 0.001747 0.000905 -P 5.84236 2.9289 5.85763 0.001747 -0.001051 0.000905 -P 5.88404 5.88404 3.01009 0.002159 0.002159 0.001332 -P 2.92828 2.92828 8.78226 -0.000188 -0.000188 -0.002589 -P 2.92848 8.78256 2.85051 -0.000255 -0.000995 -0.000301 -P 8.78256 2.92848 2.85051 -0.000995 -0.000255 -0.000301 -P 2.9282 2.9282 2.93575 -0.001124 -0.001124 -0.002595 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92051896 stress="5.27844 -0.58828 -0.00553 -0.58828 5.27844 -0.00553 -0.00553 -0.00553 4.39987" pbc="T T T" -In 8.783 8.783 9.02692 -0.001147 -0.001147 0.001112 -In 10.41068 10.41068 10.34514 0.00108 0.00108 -0.000388 -In 10.53869 7.02531 7.12027 -0.010051 0.008794 -0.007823 -In 7.02531 10.53869 7.12027 0.008794 -0.010051 -0.007823 -In 7.15506 7.15506 10.34505 -0.004538 -0.004538 -0.005025 -In 1.49405 10.23404 7.31918 -0.003044 -0.000869 0.000326 -In 1.49434 7.34936 10.30699 -0.002831 -0.002857 0.002635 -In 10.23404 1.49405 7.31918 -0.000869 -0.003044 0.000326 -In 10.23909 7.32521 1.47452 -0.004217 0.002613 -0.003076 -In 7.34936 1.49434 10.30699 -0.002857 -0.002831 0.002635 -In 7.32521 10.23909 1.47452 0.002613 -0.004217 -0.003076 -In 10.18533 10.18533 4.51022 0.002576 0.002576 0.001769 -In 10.21472 4.36324 10.30668 0.001941 -6.0e-5 0.00334 -In 4.36324 10.21472 10.30668 -6.0e-5 0.001941 0.00334 -In 7.37831 7.37831 4.50927 -0.002617 -0.002617 0.003398 -In 7.3297 4.36319 7.31922 0.000719 0.001033 0.000542 -In 4.36319 7.3297 7.31922 0.001033 0.000719 0.000542 -In 1.48557 1.48557 10.24279 -0.000481 -0.000481 -0.006801 -In 1.44078 10.27991 1.50322 0.003452 -0.000152 0.004392 -In 10.27991 1.44078 1.50322 -0.000152 0.003452 0.004392 -In 1.55964 7.28648 4.30685 0.002493 -0.003796 -0.000744 -In 1.4809 4.37609 7.32008 -0.00237 0.003191 3.8e-5 -In 7.28648 1.55964 4.30685 -0.003796 0.002493 -0.000744 -In 4.37609 1.4809 7.32008 0.003191 -0.00237 3.8e-5 -In 7.28462 4.41579 1.50329 -0.002236 -0.002097 0.003973 -In 4.41579 7.28462 1.50329 -0.002097 -0.002236 0.003973 -In 10.27806 4.29723 4.30753 0.002079 -0.002037 -0.001992 -In 4.29723 10.27806 4.30753 -0.002037 0.002079 -0.001992 -In 4.37109 4.37109 10.24198 0.003467 0.003467 -0.002684 -In 1.46626 1.46626 4.39887 -0.007303 -0.007303 0.001196 -In 1.47352 4.38308 1.46059 -0.002766 0.003308 0.000199 -In 4.38308 1.47352 1.46059 0.003308 -0.002766 0.000199 -In 4.39002 4.39002 4.3988 0.008213 0.008213 0.003025 -P 8.78245 8.78245 6.61889 -0.000588 -0.000588 0.007773 -P 0.06219 0.06219 8.74279 0.003646 0.003646 -0.002828 -P 0.0272 8.79992 0.05316 -0.003989 0.001598 -0.001493 -P 8.79992 0.0272 0.05316 0.001598 -0.003989 -0.001493 -P 0.16507 8.7312 5.78349 0.004251 -0.002026 0.000339 -P 0.05848 5.79824 8.88736 -0.000252 0.003617 0.003261 -P 8.7312 0.16507 5.78349 -0.002026 0.004251 0.000339 -P 8.76411 5.82965 0.05314 0.000599 0.005218 9.2e-5 -P 5.79824 0.05848 8.88736 0.003617 -0.000252 0.003261 -P 5.82965 8.76411 0.05314 0.005218 0.000599 9.2e-5 -P 8.83236 5.69165 5.78346 0.005123 -0.001726 -0.000188 -P 5.69165 8.83236 5.78346 -0.001726 0.005123 -0.000188 -P 5.79501 5.79501 8.74331 -0.000867 -0.000867 -0.000911 -P 2.9286 8.78197 8.80803 0.000332 0.000147 0.005836 -P 8.78197 2.9286 8.80803 0.000147 0.000332 0.005836 -P 8.782 8.782 2.93216 0.000596 0.000596 0.001602 -P 2.90613 0.01116 0.01783 0.001691 0.007002 -0.000272 -P 0.01116 2.90613 0.01783 0.007002 0.001691 -0.000272 -P -0.02813 -0.02813 3.01058 0.000151 0.000151 0.003438 -P 2.92785 0.01468 5.85792 0.000342 -0.002987 0.000726 -P 0.01468 2.92785 5.85792 -0.002987 0.000342 0.000726 -P 2.95119 5.84506 0.01796 -0.004772 -0.005257 -1.5e-5 -P 0.01189 5.84462 2.909 0.000981 0.001234 -0.008036 -P 5.84506 2.95119 0.01796 -0.005257 -0.004772 -1.5e-5 -P 5.84462 0.01189 2.909 0.001234 0.000981 -0.008036 -P 2.92913 5.84218 5.85753 -0.003274 0.003565 0.001899 -P 5.84218 2.92913 5.85753 0.003565 -0.003274 0.001899 -P 5.8841 5.8841 3.01043 0.002549 0.002549 0.001541 -P 2.92849 2.92849 8.78196 -0.002636 -0.002636 -0.0046 -P 2.92861 8.78242 2.8503 -0.001379 0.000327 -0.001142 -P 8.78242 2.92861 2.8503 0.000327 -0.001379 -0.001142 -P 2.9284 2.9284 2.93646 -0.00271 -0.00271 -0.00725 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92067382 stress="5.28435 -0.59486 0.01121 -0.59486 5.28435 0.01121 0.01121 0.01121 4.3928" pbc="T T T" -In 8.7828 8.7828 9.02669 -0.001375 -0.001375 0.008331 -In 10.41068 10.41068 10.34426 0.002932 0.002932 0.00085 -In 10.53792 7.02592 7.11922 0.002502 -0.000473 0.00323 -In 7.02592 10.53792 7.11922 -0.000473 0.002502 0.00323 -In 7.15441 7.15441 10.34377 -0.000818 -0.000818 0.002574 -In 1.49383 10.2339 7.3191 0.002262 -0.004608 0.003256 -In 1.49412 7.34881 10.30806 -0.000772 0.001591 -0.000353 -In 10.2339 1.49383 7.3191 -0.004608 0.002262 0.003256 -In 10.23816 7.32589 1.4743 -0.001852 0.003623 -0.001271 -In 7.34881 1.49412 10.30806 0.001591 -0.000772 -0.000353 -In 7.32589 10.23816 1.4743 0.003623 -0.001852 -0.001271 -In 10.18547 10.18547 4.5112 0.001399 0.001399 0.000594 -In 10.21518 4.36313 10.30781 0.000488 5.9e-5 0.000998 -In 4.36313 10.21518 10.30781 5.9e-5 0.000488 0.000998 -In 7.37816 7.37816 4.51051 -5.2e-5 -5.2e-5 0.001146 -In 7.32987 4.36335 7.31907 0.005229 -0.002929 0.002664 -In 4.36335 7.32987 7.31907 -0.002929 0.005229 0.002664 -In 1.48587 1.48587 10.24143 0.000505 0.000505 -0.000139 -In 1.44095 10.28034 1.50368 4.3e-5 -0.001314 -0.000493 -In 10.28034 1.44095 1.50368 -0.001314 4.3e-5 -0.000493 -In 1.56014 7.28568 4.30652 -0.000698 -0.000239 -0.003671 -In 1.48039 4.37671 7.31993 -0.002993 0.001587 0.001829 -In 7.28568 1.56014 4.30652 -0.000239 -0.000698 -0.003671 -In 4.37671 1.48039 7.31993 0.001587 -0.002993 0.001829 -In 7.28385 4.41589 1.50366 0.002325 -0.000918 -0.001135 -In 4.41589 7.28385 1.50366 -0.000918 0.002325 -0.001135 -In 10.27859 4.29685 4.30704 0.001694 -0.00016 -0.005584 -In 4.29685 10.27859 4.30704 -0.00016 0.001694 -0.005584 -In 4.37115 4.37115 10.24105 -0.000703 -0.000703 0.001241 -In 1.46558 1.46558 4.399 -4.3e-5 -4.3e-5 0.00184 -In 1.47362 4.38312 1.46083 -0.000579 3.4e-5 0.000585 -In 4.38312 1.47362 1.46083 3.4e-5 -0.000579 0.000585 -In 4.39092 4.39092 4.39916 -0.000686 -0.000686 0.000745 -P 8.78233 8.78233 6.61925 -0.000191 -0.000191 -0.001412 -P 0.06266 0.06266 8.7424 -0.001481 -0.001481 -0.00439 -P 0.02663 8.80043 0.05317 0.000325 0.002055 0.000477 -P 8.80043 0.02663 0.05317 0.002055 0.000325 0.000477 -P 0.1657 8.73076 5.78314 0.003959 -0.000406 -0.000265 -P 0.05821 5.7987 8.88778 -0.005374 0.005293 -0.003682 -P 8.73076 0.1657 5.78314 -0.000406 0.003959 -0.000265 -P 8.76372 5.83025 0.05325 -0.00297 -1.7e-5 -0.001035 -P 5.7987 0.05821 8.88778 0.005293 -0.005374 -0.003682 -P 5.83025 8.76372 0.05325 -1.7e-5 -0.00297 -0.001035 -P 8.83305 5.69113 5.7831 -9.8e-5 -0.003155 -0.000443 -P 5.69113 8.83305 5.7831 -0.003155 -9.8e-5 -0.000443 -P 5.79467 5.79467 8.74283 -2.9e-5 -2.9e-5 -0.006243 -P 2.92874 8.78189 8.8089 -0.001636 0.000429 0.004298 -P 8.78189 2.92874 8.8089 0.000429 -0.001636 0.004298 -P 8.782 8.782 2.93339 7.8e-5 7.8e-5 0.000443 -P 2.90567 0.0124 0.01803 0.002136 0.000926 -0.00133 -P 0.0124 2.90567 0.01803 0.000926 0.002136 -0.00133 -P -0.02829 -0.02829 3.01134 -0.001822 -0.001822 -0.000551 -P 2.92789 0.01449 5.85785 -0.0005 -0.001615 0.001962 -P 0.01449 2.92789 5.85785 -0.001615 -0.0005 0.001962 -P 2.95144 5.84411 0.01811 -0.003399 -0.000693 -0.000952 -P 0.01177 5.84499 2.90786 -0.000866 0.000595 -0.002644 -P 5.84411 2.95144 0.01811 -0.000693 -0.003399 -0.000952 -P 5.84499 0.01177 2.90786 0.000595 -0.000866 -0.002644 -P 2.92909 5.84233 5.85761 -0.000812 0.002474 0.002742 -P 5.84233 2.92909 5.85761 0.002474 -0.000812 0.002742 -P 5.88448 5.88448 3.01109 0.003137 0.003137 0.000485 -P 2.9285 2.9285 8.78101 -0.00015 -0.00015 -0.006347 -P 2.92863 8.78225 2.84987 -0.000432 -5.9e-5 0.001048 -P 8.78225 2.92863 2.84987 -5.9e-5 -0.000432 0.001048 -P 2.92837 2.92837 2.93664 -0.000764 -0.000764 0.000369 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92067855 stress="5.28706 -0.59586 0.01417 -0.59586 5.28706 0.01417 0.01417 0.01417 4.39332" pbc="T T T" -In 8.78276 8.78276 9.02665 -0.001448 -0.001448 0.009603 -In 10.41068 10.41068 10.34408 0.003298 0.003298 0.000583 -In 10.53777 7.02604 7.11901 0.004785 -0.002139 0.005089 -In 7.02604 10.53777 7.11901 -0.002139 0.004785 0.005089 -In 7.15428 7.15428 10.34351 -0.000326 -0.000326 0.003505 -In 1.49379 10.23387 7.31908 0.003185 -0.005413 0.003745 -In 1.49408 7.3487 10.30827 -0.000458 0.002185 -0.00038 -In 10.23387 1.49379 7.31908 -0.005413 0.003185 0.003745 -In 10.23797 7.32602 1.47425 -0.001868 0.0042 -0.001031 -In 7.3487 1.49408 10.30827 0.002185 -0.000458 -0.00038 -In 7.32602 10.23797 1.47425 0.0042 -0.001868 -0.001031 -In 10.1855 10.1855 4.5114 0.001235 0.001235 0.000843 -In 10.21528 4.3631 10.30804 0.000458 2.3e-5 0.001121 -In 4.3631 10.21528 10.30804 2.3e-5 0.000458 0.001121 -In 7.37813 7.37813 4.51076 0.000411 0.000411 0.001279 -In 7.3299 4.36338 7.31904 0.006156 -0.003606 0.002984 -In 4.36338 7.3299 7.31904 -0.003606 0.006156 0.002984 -In 1.48593 1.48593 10.24116 0.000797 0.000797 0.0008 -In 1.44099 10.28042 1.50377 -0.000516 -0.00128 -0.001209 -In 10.28042 1.44099 1.50377 -0.00128 -0.000516 -0.001209 -In 1.56024 7.28552 4.30646 -0.001123 0.000178 -0.004392 -In 1.48029 4.37683 7.3199 -0.003388 0.001627 0.002076 -In 7.28552 1.56024 4.30646 0.000178 -0.001123 -0.004392 -In 4.37683 1.48029 7.3199 0.001627 -0.003388 0.002076 -In 7.2837 4.41591 1.50373 0.002739 -0.000609 -0.001906 -In 4.41591 7.2837 1.50373 -0.000609 0.002739 -0.001906 -In 10.2787 4.29678 4.30694 0.001852 5.8e-5 -0.006506 -In 4.29678 10.2787 4.30694 5.8e-5 0.001852 -0.006506 -In 4.37117 4.37117 10.24086 -0.001485 -0.001485 0.00151 -In 1.46545 1.46545 4.39902 0.00108 0.00108 0.002006 -In 1.47364 4.38313 1.46088 -0.000152 -0.000595 0.000648 -In 4.38313 1.47364 1.46088 -0.000595 -0.000152 0.000648 -In 4.39111 4.39111 4.39923 -0.002062 -0.002062 0.000419 -P 8.78231 8.78231 6.61932 -0.00011 -0.00011 -0.003267 -P 0.06276 0.06276 8.74233 -0.00248 -0.00248 -0.004714 -P 0.02651 8.80053 0.05318 0.001168 0.002126 0.000852 -P 8.80053 0.02651 0.05318 0.002126 0.001168 0.000852 -P 0.16583 8.73068 5.78307 0.00388 -5.9e-5 -0.000368 -P 0.05815 5.79879 8.88786 -0.006336 0.005607 -0.005005 -P 8.73068 0.16583 5.78307 -5.9e-5 0.00388 -0.000368 -P 8.76365 5.83038 0.05327 -0.003634 -0.001028 -0.00126 -P 5.79879 0.05815 8.88786 0.005607 -0.006336 -0.005005 -P 5.83038 8.76365 0.05327 -0.001028 -0.003634 -0.00126 -P 8.83319 5.69103 5.78303 -0.001127 -0.00339 -0.000479 -P 5.69103 8.83319 5.78303 -0.00339 -0.001127 -0.000479 -P 5.7946 5.7946 8.74274 0.000152 0.000152 -0.007273 -P 2.92877 8.78188 8.80907 -0.002013 0.000501 0.003994 -P 8.78188 2.92877 8.80907 0.000501 -0.002013 0.003994 -P 8.782 8.782 2.93363 -1.2e-5 -1.2e-5 0.000153 -P 2.90557 0.01265 0.01807 0.002266 -0.000287 -0.001546 -P 0.01265 2.90557 0.01807 -0.000287 0.002266 -0.001546 -P -0.02833 -0.02833 3.01149 -0.002179 -0.002179 -0.001315 -P 2.9279 0.01445 5.85784 -0.000657 -0.001353 0.002171 -P 0.01445 2.9279 5.85784 -0.001353 -0.000657 0.002171 -P 2.9515 5.84392 0.01814 -0.003143 0.000232 -0.001135 -P 0.01174 5.84506 2.90763 -0.001188 0.000447 -0.001582 -P 5.84392 2.9515 0.01814 0.000232 -0.003143 -0.001135 -P 5.84506 0.01174 2.90763 0.000447 -0.001188 -0.001582 -P 2.92908 5.84236 5.85762 -0.00032 0.002297 0.002877 -P 5.84236 2.92908 5.85762 0.002297 -0.00032 0.002877 -P 5.88455 5.88455 3.01122 0.003234 0.003234 0.000282 -P 2.9285 2.9285 8.78082 0.000341 0.000341 -0.006694 -P 2.92863 8.78222 2.84979 -0.00024 -0.000117 0.001475 -P 8.78222 2.92863 2.84979 -0.000117 -0.00024 0.001475 -P 2.92836 2.92836 2.93667 -0.00038 -0.00038 0.001816 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.85259044 stress="5.59539 -0.3899 0.13036 -0.3899 5.59539 0.13036 0.13036 0.13036 5.11554" pbc="T T T" -In 8.78067 8.78067 9.06994 -0.000175 -0.000175 -0.035616 -In 10.4138 10.4138 10.35106 0.070773 0.070773 0.118442 -In 10.54521 7.01543 7.09796 -0.028228 0.044227 0.032351 -In 7.01543 10.54521 7.09796 0.044227 -0.028228 0.032351 -In 7.14687 7.14687 10.35037 -0.043178 -0.043178 0.127581 -In 1.49321 10.23149 7.31611 -0.036854 0.009764 -0.00154 -In 1.49521 7.35695 10.29281 -0.052766 -0.017875 0.022645 -In 10.23149 1.49321 7.31611 0.009764 -0.036854 -0.00154 -In 10.2371 7.32341 1.4687 -0.005812 0.024806 -0.027513 -In 7.35695 1.49521 10.29281 -0.017875 -0.052766 0.022645 -In 7.32341 10.2371 1.4687 0.024806 -0.005812 -0.027513 -In 10.19674 10.19674 4.48609 0.048931 0.048931 -0.021291 -In 10.20658 4.3656 10.29596 0.039159 0.064977 0.022708 -In 4.3656 10.20658 10.29596 0.064977 0.039159 0.022708 -In 7.36384 7.36384 4.48611 -0.034856 -0.034856 -0.027389 -In 7.32641 4.36767 7.31401 -0.000178 0.045093 -0.001662 -In 4.36767 7.32641 7.31401 0.045093 -0.000178 -0.001662 -In 1.4995 1.4995 10.24033 -0.06461 -0.06461 0.058553 -In 1.49741 10.26081 1.51471 -0.169192 0.102503 -0.0882 -In 10.26081 1.49741 1.51471 0.102503 -0.169192 -0.0882 -In 1.56612 7.26655 4.31947 -0.086268 -0.002891 0.072187 -In 1.48812 4.36728 7.31643 -0.063979 0.064736 -0.013522 -In 7.26655 1.56612 4.31947 -0.002891 -0.086268 0.072187 -In 4.36728 1.48812 7.31643 0.064736 -0.063979 -0.013522 -In 7.29748 4.36486 1.51289 -0.095426 0.182623 -0.092692 -In 4.36486 7.29748 1.51289 0.182623 -0.095426 -0.092692 -In 10.29293 4.29756 4.31705 -0.007079 0.082089 0.049566 -In 4.29756 10.29293 4.31705 0.082089 -0.007079 0.049566 -In 4.36668 4.36668 10.25325 0.056284 0.056284 0.057558 -In 1.46096 1.46096 4.39217 0.022896 0.022896 -0.005804 -In 1.46104 4.39468 1.47497 0.02098 -0.029672 -0.037618 -In 4.39468 1.46104 1.47497 -0.029672 0.02098 -0.037618 -In 4.39505 4.39505 4.38667 -0.03064 -0.03064 -0.017802 -P 8.78081 8.78081 6.67382 0.003015 0.003015 -0.204716 -P 0.06772 0.06772 8.74783 0.001682 0.001682 -0.034325 -P 0.04632 8.80723 0.06482 -0.025226 -0.026491 -0.027428 -P 8.80723 0.04632 0.06482 -0.026491 -0.025226 -0.027428 -P 0.16795 8.73219 5.7679 -0.060765 0.042761 0.059883 -P 0.06125 5.79412 8.87947 -0.016116 0.039734 -0.037334 -P 8.73219 0.16795 5.7679 0.042761 -0.060765 0.059883 -P 8.75492 5.80853 0.06502 0.015058 0.056688 -0.03018 -P 5.79412 0.06125 8.87947 0.039734 -0.016116 -0.037334 -P 5.80853 8.75492 0.06502 0.056688 0.015058 -0.03018 -P 8.82907 5.68741 5.76798 -0.062768 0.088826 0.066217 -P 5.68741 8.82907 5.76798 0.088826 -0.062768 0.066217 -P 5.7882 5.7882 8.74912 0.013888 0.013888 -0.035826 -P 2.93834 8.7813 8.79478 -0.064682 -0.008084 0.017552 -P 8.7813 2.93834 8.79478 -0.008084 -0.064682 0.017552 -P 8.78093 8.78093 2.9312 -0.005155 -0.005155 -0.008771 -P 2.92632 0.01048 0.00885 -0.044156 0.017627 0.032996 -P 0.01048 2.92632 0.00885 0.017627 -0.044156 0.032996 -P -0.00598 -0.00598 2.96061 -0.131301 -0.131301 0.152252 -P 2.92864 0.01213 5.85331 -0.083907 0.092352 0.074768 -P 0.01213 2.92864 5.85331 0.092352 -0.083907 0.074768 -P 2.9337 5.84737 0.0158 -0.006598 -0.014941 -0.006598 -P 0.00088 5.85357 2.92728 0.054509 -0.011997 -0.117547 -P 5.84737 2.9337 0.0158 -0.014941 -0.006598 -0.006598 -P 5.85357 0.00088 2.92728 -0.011997 0.054509 -0.117547 -P 2.93993 5.83325 5.85722 -0.017682 -0.017136 0.03836 -P 5.83325 2.93993 5.85722 -0.017136 -0.017682 0.03836 -P 5.86023 5.86023 2.96023 0.153392 0.153392 0.161755 -P 2.93837 2.93837 8.77703 -0.048143 -0.048143 0.042166 -P 2.93647 8.77662 2.9068 -0.058972 0.031492 -0.166487 -P 8.77662 2.93647 2.9068 0.031492 -0.058972 -0.166487 -P 2.92869 2.92869 2.93438 -0.017066 -0.017066 -0.008591 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92076516 stress="5.28118 -0.60732 0.00399 -0.60732 5.28118 0.00399 0.00399 0.00399 4.37786" pbc="T T T" -In 8.78247 8.78247 9.02765 0.001168 0.001168 -0.001874 -In 10.41107 10.41107 10.3436 0.002713 0.002713 0.000261 -In 10.53785 7.02617 7.11895 -0.000784 0.002187 -0.002753 -In 7.02617 10.53785 7.11895 0.002187 -0.000784 -0.002753 -In 7.15383 7.15383 10.34312 -0.00367 -0.00367 0.001595 -In 1.49403 10.23315 7.31947 0.003791 -0.003231 0.001285 -In 1.49388 7.34861 10.3089 -0.002476 0.001567 -0.001712 -In 10.23315 1.49403 7.31947 -0.003231 0.003791 0.001285 -In 10.23716 7.32695 1.47399 -6.8e-5 0.000554 -0.001075 -In 7.34861 1.49388 10.3089 0.001567 -0.002476 -0.001712 -In 7.32695 10.23716 1.47399 0.000554 -6.8e-5 -0.001075 -In 10.18574 10.18574 4.51211 -0.000771 -0.000771 0.002402 -In 10.21562 4.36304 10.30888 -0.000916 0.003057 -0.001893 -In 4.36304 10.21562 10.30888 0.003057 -0.000916 -0.001893 -In 7.37808 7.37808 4.51169 0.001945 0.001945 0.002112 -In 7.33074 4.36305 7.3193 0.004471 -0.003941 0.00157 -In 4.36305 7.33074 7.3193 -0.003941 0.004471 0.00157 -In 1.48622 1.48622 10.24041 2.5e-5 2.5e-5 -0.000729 -In 1.44103 10.28054 1.50391 -0.00011 0.000195 -0.00228 -In 10.28054 1.44103 1.50391 0.000195 -0.00011 -0.00228 -In 1.56042 7.28503 4.30573 -0.001854 -0.000357 -0.000764 -In 1.47957 4.37741 7.32005 -0.002584 0.001457 -0.000572 -In 7.28503 1.56042 4.30573 -0.000357 -0.001854 -0.000764 -In 4.37741 1.47957 7.32005 0.001457 -0.002584 -0.000572 -In 7.28353 4.41589 1.50373 0.001158 -0.000523 -0.002144 -In 4.41589 7.28353 1.50373 -0.000523 0.001158 -0.002144 -In 10.27925 4.29655 4.30586 0.001145 0.001551 -0.000291 -In 4.29655 10.27925 4.30586 0.001551 0.001145 -0.000291 -In 4.37103 4.37103 10.24045 -0.001621 -0.001621 -0.001365 -In 1.46515 1.46515 4.39934 0.002293 0.002293 0.002665 -In 1.47368 4.38308 1.46111 0.00118 -0.002041 0.000649 -In 4.38308 1.47368 1.46111 -0.002041 0.00118 0.000649 -In 4.39143 4.39143 4.39951 -0.003081 -0.003081 0.001448 -P 8.78222 8.78222 6.61916 5.0e-5 5.0e-5 0.005423 -P 0.06277 0.06277 8.74153 -0.00103 -0.00103 -0.001785 -P 0.02629 8.8011 0.05329 0.001994 0.000227 -2.2e-5 -P 8.8011 0.02629 0.05329 0.000227 0.001994 -2.2e-5 -P 0.16668 8.73039 5.78281 9.0e-6 -0.000476 7.1e-5 -P 0.05723 5.79974 8.88753 -0.001179 -0.000664 0.004469 -P 8.73039 0.16668 5.78281 -0.000476 9.0e-6 7.1e-5 -P 8.76297 5.83064 0.05319 0.00074 -0.002635 -0.000406 -P 5.79974 0.05723 8.88753 -0.000664 -0.001179 0.004469 -P 5.83064 8.76297 0.05319 -0.002635 0.00074 -0.000406 -P 8.83349 5.6903 5.78275 0.001963 -0.001342 -0.000309 -P 5.6903 8.83349 5.78275 -0.001342 0.001963 -0.000309 -P 5.79441 5.79441 8.74158 0.000332 0.000332 -0.001339 -P 2.92863 8.78188 8.81009 -0.000356 0.001183 0.004159 -P 8.78188 2.92863 8.81009 0.001183 -0.000356 0.004159 -P 8.782 8.782 2.93443 0.000398 0.000398 0.00188 -P 2.90555 0.01339 0.01802 -0.000261 -0.003411 1.4e-5 -P 0.01339 2.90555 0.01802 -0.003411 -0.000261 1.4e-5 -P -0.02869 -0.02869 3.01181 0.000681 0.000681 -0.003051 -P 2.92785 0.01417 5.85806 0.000483 -0.002179 0.000831 -P 0.01417 2.92785 5.85806 -0.002179 0.000483 0.000831 -P 2.95129 5.84334 0.0181 -0.000194 0.00312 -0.000661 -P 0.01152 5.84534 2.90673 -0.002081 0.001685 -0.001211 -P 5.84334 2.95129 0.0181 0.00312 -0.000194 -0.000661 -P 5.84534 0.01152 2.90673 0.001685 -0.002081 -0.001211 -P 2.92901 5.84273 5.85801 -0.000657 0.001008 0.00036 -P 5.84273 2.92901 5.85801 0.001008 -0.000657 0.00036 -P 5.88517 5.88517 3.01166 -0.001164 -0.001164 -0.002287 -P 2.92854 2.92854 8.77944 0.000911 0.000911 -0.000121 -P 2.92861 8.7821 2.84969 -0.000308 0.00029 -0.001958 -P 8.7821 2.92861 2.84969 0.00029 -0.000308 -0.001958 -P 2.9283 2.9283 2.937 0.000435 0.000435 0.004049 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92076701 stress="5.27924 -0.61086 0.00053 -0.61086 5.27924 0.00053 0.00053 0.00053 4.37267" pbc="T T T" -In 8.78236 8.78236 9.02799 0.001974 0.001974 -0.005659 -In 10.4112 10.4112 10.34343 0.002618 0.002618 -6.3e-5 -In 10.53788 7.02621 7.11893 -0.002697 0.003766 -0.005618 -In 7.02621 10.53788 7.11893 0.003766 -0.002697 -0.005618 -In 7.15368 7.15368 10.34298 -0.005105 -0.005105 0.000607 -In 1.49411 10.23289 7.31961 0.004063 -0.002703 0.000529 -In 1.49382 7.34858 10.30912 -0.003313 0.001255 -0.001781 -In 10.23289 1.49411 7.31961 -0.002703 0.004063 0.000529 -In 10.23687 7.32727 1.4739 0.000217 -0.000356 -0.001242 -In 7.34858 1.49382 10.30912 0.001255 -0.003313 -0.001781 -In 7.32727 10.23687 1.4739 -0.000356 0.000217 -0.001242 -In 10.18582 10.18582 4.51237 -0.001349 -0.001349 0.003321 -In 10.21574 4.36301 10.30918 -0.001189 0.004083 -0.002505 -In 4.36301 10.21574 10.30918 0.004083 -0.001189 -0.002505 -In 7.37807 7.37807 4.51202 0.002448 0.002448 0.002889 -In 7.33103 4.36294 7.31939 0.00427 -0.004211 0.00117 -In 4.36294 7.33103 7.31939 -0.004211 0.00427 0.00117 -In 1.48632 1.48632 10.24014 -9.5e-5 -9.5e-5 -0.001742 -In 1.44105 10.28058 1.50396 8.9e-5 0.000781 -0.00258 -In 10.28058 1.44105 1.50396 0.000781 8.9e-5 -0.00258 -In 1.56049 7.28487 4.30548 -0.002019 -0.000745 0.000204 -In 1.47931 4.37762 7.32011 -0.002668 0.001712 -0.001454 -In 7.28487 1.56049 4.30548 -0.000745 -0.002019 0.000204 -In 4.37762 1.47931 7.32011 0.001712 -0.002668 -0.001454 -In 7.28348 4.41589 1.50374 0.000452 -0.000522 -0.00222 -In 4.41589 7.28348 1.50374 -0.000522 0.000452 -0.00222 -In 10.27945 4.29647 4.30549 0.001085 0.001979 0.001523 -In 4.29647 10.27945 4.30549 0.001979 0.001085 0.001523 -In 4.37099 4.37099 10.24031 -0.001708 -0.001708 -0.002636 -In 1.46504 1.46504 4.39946 0.002477 0.002477 0.003046 -In 1.47369 4.38307 1.46119 0.001678 -0.002573 0.000822 -In 4.38307 1.47369 1.46119 -0.002573 0.001678 0.000822 -In 4.39155 4.39155 4.39961 -0.003152 -0.003152 0.001974 -P 8.78219 8.78219 6.6191 0.000101 0.000101 0.008409 -P 0.06277 0.06277 8.74125 -0.000532 -0.000532 -0.000786 -P 0.02621 8.8013 0.05333 0.002277 -0.000437 -0.000362 -P 8.8013 0.02621 0.05333 -0.000437 0.002277 -0.000362 -P 0.16698 8.73029 5.78272 -0.001344 -0.000616 0.000209 -P 0.0569 5.80008 8.88741 0.00063 -0.002857 0.007754 -P 8.73029 0.16698 5.78272 -0.000616 -0.001344 0.000209 -P 8.76274 5.83073 0.05316 0.002266 -0.003192 -0.000139 -P 5.80008 0.0569 8.88741 -0.002857 0.00063 0.007754 -P 5.83073 8.76274 0.05316 -0.003192 0.002266 -0.000139 -P 8.8336 5.69004 5.78265 0.003027 -0.000621 -0.000269 -P 5.69004 8.8336 5.78265 -0.000621 0.003027 -0.000269 -P 5.79434 5.79434 8.74117 0.000401 0.000401 0.000712 -P 2.92857 8.78189 8.81045 0.00022 0.001423 0.004175 -P 8.78189 2.92857 8.81045 0.001423 0.00022 0.004175 -P 8.782 8.782 2.9347 0.000544 0.000544 0.002437 -P 2.90554 0.01366 0.018 -0.001125 -0.004509 0.000528 -P 0.01366 2.90554 0.018 -0.004509 -0.001125 0.000528 -P -0.02881 -0.02881 3.01192 0.001684 0.001684 -0.003669 -P 2.92783 0.01407 5.85813 0.000891 -0.002469 0.000329 -P 0.01407 2.92783 5.85813 -0.002469 0.000891 0.000329 -P 2.95121 5.84314 0.01809 0.000828 0.004134 -0.000521 -P 0.01144 5.84544 2.90641 -0.002379 0.002102 -0.001101 -P 5.84314 2.95121 0.01809 0.004134 0.000828 -0.000521 -P 5.84544 0.01144 2.90641 0.002102 -0.002379 -0.001101 -P 2.92899 5.84286 5.85815 -0.000789 0.000571 -0.000551 -P 5.84286 2.92899 5.85815 0.000571 -0.000789 -0.000551 -P 5.88539 5.88539 3.01182 -0.002707 -0.002707 -0.0032 -P 2.92856 2.92856 8.77895 0.001106 0.001106 0.002151 -P 2.92861 8.78205 2.84966 -0.000331 0.000438 -0.003192 -P 8.78205 2.92861 2.84966 0.000438 -0.000331 -0.003192 -P 2.92827 2.92827 2.93712 0.000719 0.000719 0.004796 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92082203 stress="5.27702 -0.60663 -0.00259 -0.60663 5.27702 -0.00259 -0.00259 -0.00259 4.37364" pbc="T T T" -In 8.78233 8.78233 9.02821 0.000288 0.000288 0.004757 -In 10.41181 10.41181 10.34302 -0.000921 -0.000921 0.001687 -In 10.53766 7.02673 7.11828 0.001765 -0.002795 -0.001445 -In 7.02673 10.53766 7.11828 -0.002795 0.001765 -0.001445 -In 7.15276 7.15276 10.34273 -3.6e-5 -3.6e-5 8.9e-5 -In 1.49475 10.232 7.31999 0.000692 0.0005 -0.001451 -In 1.4933 7.34865 10.30944 -0.002178 -0.000846 6.5e-5 -In 10.232 1.49475 7.31999 0.0005 0.000692 -0.001451 -In 10.23623 7.328 1.47355 0.000181 -0.001285 -0.001291 -In 7.34865 1.4933 10.30944 -0.000846 -0.002178 6.5e-5 -In 7.328 10.23623 1.47355 -0.001285 0.000181 -0.001291 -In 10.18587 10.18587 4.51332 -0.000106 -0.000106 0.001734 -In 10.2159 4.3634 10.30961 -0.000422 0.002264 -0.000404 -In 4.3634 10.2159 10.30961 0.002264 -0.000422 -0.000404 -In 7.37829 7.37829 4.51311 -7.0e-6 -7.0e-6 0.001797 -In 7.33219 4.36221 7.31974 0.000123 -0.001068 -0.000641 -In 4.36221 7.33219 7.31974 -0.001068 0.000123 -0.000641 -In 1.48655 1.48655 10.23933 -0.001048 -0.001048 0.000133 -In 1.4411 10.28076 1.5038 0.000153 0.001053 -0.000563 -In 10.28076 1.4411 1.5038 0.001053 0.000153 -0.000563 -In 1.56042 7.28438 4.3049 -0.000659 0.000902 0.0002 -In 1.47843 4.37828 7.32008 -0.000329 0.000543 -0.000326 -In 7.28438 1.56042 4.3049 0.000902 -0.000659 0.0002 -In 4.37828 1.47843 7.32008 0.000543 -0.000329 -0.000326 -In 7.28339 4.41582 1.5035 -0.001171 -0.000139 0.000121 -In 4.41582 7.28339 1.5035 -0.000139 -0.001171 0.000121 -In 10.28002 4.29649 4.30476 -0.001279 0.000428 0.001143 -In 4.29649 10.28002 4.30476 0.000428 -0.001279 0.001143 -In 4.37069 4.37069 10.23969 0.000842 0.000842 -4.2e-5 -In 1.46507 1.46507 4.40005 -0.000413 -0.000413 0.00211 -In 1.47391 4.38275 1.46147 0.000866 -0.000764 -0.000808 -In 4.38275 1.47391 1.46147 -0.000764 0.000866 -0.000808 -In 4.39148 4.39148 4.40005 0.000667 0.000667 0.00226 -P 8.78214 8.78214 6.61988 -1.8e-5 -1.8e-5 0.000128 -P 0.06271 0.06271 8.7405 0.001906 0.001906 -0.001972 -P 0.02627 8.80172 0.05338 -0.001025 -0.000765 -0.001273 -P 8.80172 0.02627 0.05338 -0.000765 -0.001025 -0.001273 -P 0.16755 8.72999 5.78253 -0.00073 0.001174 0.000497 -P 0.05621 5.80056 8.88797 0.000973 -0.00085 0.001161 -P 8.72999 0.16755 5.78253 0.001174 -0.00073 0.000497 -P 8.76243 5.8306 0.05308 0.002565 0.000575 0.000105 -P 5.80056 0.05621 8.88797 -0.00085 0.000973 0.001161 -P 5.8306 8.76243 0.05308 0.000575 0.002565 0.000105 -P 8.83418 5.68937 5.78238 0.000898 0.000512 0.000913 -P 5.68937 8.83418 5.78238 0.000512 0.000898 0.000913 -P 5.79422 5.79422 8.74029 -0.001542 -0.001542 -0.000431 -P 2.92848 8.78205 8.81174 0.000712 0.000814 0.00229 -P 8.78205 2.92848 8.81174 0.000814 0.000712 0.00229 -P 8.78206 8.78206 2.93562 0.000751 0.000751 0.000241 -P 2.9054 0.01379 0.01801 -0.000532 -0.002234 -0.00131 -P 0.01379 2.9054 0.01801 -0.002234 -0.000532 -0.00131 -P -0.02893 -0.02893 3.01179 0.0031 0.0031 0.000458 -P 2.92788 0.01357 5.85835 0.001235 -0.001113 -0.000519 -P 0.01357 2.92788 5.85835 -0.001113 0.001235 -0.000519 -P 2.95113 5.84311 0.018 0.001042 0.001608 -0.001576 -P 0.011 5.84591 2.90554 9.6e-5 -0.000123 -0.000852 -P 5.84311 2.95113 0.018 0.001608 0.001042 -0.001576 -P 5.84591 0.011 2.90554 -0.000123 9.6e-5 -0.000852 -P 2.92885 5.84322 5.85841 -0.001064 8.7e-5 -0.001138 -P 5.84322 2.92885 5.85841 8.7e-5 -0.001064 -0.001138 -P 5.88561 5.88561 3.01184 -0.003935 -0.003935 -0.000601 -P 2.92871 2.92871 8.77803 -0.000804 -0.000804 0.00075 -P 2.92856 8.782 2.84924 -0.000258 0.001088 -0.000945 -P 8.782 2.92856 2.84924 0.001088 -0.000258 -0.000945 -P 2.9283 2.9283 2.93791 5.7e-5 5.7e-5 0.002991 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.92082226 stress="5.27984 -0.60672 -0.00276 -0.60672 5.27984 -0.00276 -0.00276 -0.00276 4.37716" pbc="T T T" -In 8.78233 8.78233 9.02823 0.000163 0.000163 0.005573 -In 10.41187 10.41187 10.34298 -0.001031 -0.001031 0.001722 -In 10.53764 7.02678 7.11822 0.002108 -0.00322 -0.001308 -In 7.02678 10.53764 7.11822 -0.00322 0.002108 -0.001308 -In 7.15267 7.15267 10.3427 0.000207 0.000207 -3.0e-6 -In 1.49481 10.23191 7.32002 0.000606 0.000476 -0.001486 -In 1.49325 7.34865 10.30948 -0.00234 -0.001023 0.000428 -In 10.23191 1.49481 7.32002 0.000476 0.000606 -0.001486 -In 10.23616 7.32807 1.47352 -6.7e-5 -0.001107 -0.00142 -In 7.34865 1.49325 10.30948 -0.001023 -0.00234 0.000428 -In 7.32807 10.23616 1.47352 -0.001107 -6.7e-5 -0.00142 -In 10.18588 10.18588 4.51341 1.7e-5 1.7e-5 0.001849 -In 10.21591 4.36344 10.30965 -0.000276 0.002257 -3.0e-6 -In 4.36344 10.21591 10.30965 0.002257 -0.000276 -3.0e-6 -In 7.37831 7.37831 4.51321 -0.000166 -0.000166 0.002077 -In 7.3323 4.36214 7.31977 7.9e-5 -0.000996 -0.000697 -In 4.36214 7.3323 7.31977 -0.000996 7.9e-5 -0.000697 -In 1.48657 1.48657 10.23925 -0.001071 -0.001071 2.1e-5 -In 1.4411 10.28078 1.50378 0.000198 0.001153 -0.000454 -In 10.28078 1.4411 1.50378 0.001153 0.000198 -0.000454 -In 1.56042 7.28434 4.30484 -0.00057 0.000883 1.1e-5 -In 1.47834 4.37835 7.32007 -0.000355 0.00061 -0.000226 -In 7.28434 1.56042 4.30484 0.000883 -0.00057 1.1e-5 -In 4.37835 1.47834 7.32007 0.00061 -0.000355 -0.000226 -In 7.28338 4.41582 1.50348 -0.001357 -0.000144 0.00024 -In 4.41582 7.28338 1.50348 -0.000144 -0.001357 0.00024 -In 10.28008 4.2965 4.30469 -0.00131 0.000295 0.000873 -In 4.2965 10.28008 4.30469 0.000295 -0.00131 0.000873 -In 4.37066 4.37066 10.23963 0.000992 0.000992 -2.5e-5 -In 1.46507 1.46507 4.40011 -0.000669 -0.000669 0.002306 -In 1.47393 4.38272 1.46149 0.000899 -0.000753 -0.000806 -In 4.38272 1.47393 1.46149 -0.000753 0.000899 -0.000806 -In 4.39147 4.39147 4.40009 0.000981 0.000981 0.002505 -P 8.78213 8.78213 6.61995 -3.7e-5 -3.7e-5 -0.000737 -P 0.06271 0.06271 8.74043 0.002128 0.002128 -0.001986 -P 0.02628 8.80176 0.05338 -0.001327 -0.000806 -0.001381 -P 8.80176 0.02628 0.05338 -0.000806 -0.001327 -0.001381 -P 0.1676 8.72996 5.78251 -0.000713 0.001336 0.000549 -P 0.05614 5.8006 8.88803 0.001031 -0.000687 0.000567 -P 8.72996 0.1676 5.78251 0.001336 -0.000713 0.000549 -P 8.7624 5.83058 0.05307 0.002583 0.000911 0.00011 -P 5.8006 0.05614 8.88803 -0.000687 0.001031 0.000567 -P 5.83058 8.7624 0.05307 0.000911 0.002583 0.00011 -P 8.83423 5.68931 5.78236 0.000691 0.000653 0.001048 -P 5.68931 8.83423 5.78236 0.000653 0.000691 0.001048 -P 5.79421 5.79421 8.7402 -0.00171 -0.00171 -0.000418 -P 2.92847 8.78206 8.81186 0.000752 0.000756 0.002012 -P 8.78206 2.92847 8.81186 0.000756 0.000752 0.002012 -P 8.78206 8.78206 2.93571 0.000767 0.000767 -3.9e-5 -P 2.90539 0.0138 0.01801 -0.000465 -0.002051 -0.001461 -P 0.0138 2.90539 0.01801 -0.002051 -0.000465 -0.001461 -P -0.02894 -0.02894 3.01178 0.003235 0.003235 0.000829 -P 2.92789 0.01352 5.85837 0.001296 -0.000979 -0.000604 -P 0.01352 2.92789 5.85837 -0.000979 0.001296 -0.000604 -P 2.95112 5.84311 0.01799 0.001055 0.00139 -0.001656 -P 0.01096 5.84595 2.90546 0.000354 -0.000371 -0.000773 -P 5.84311 2.95112 0.01799 0.00139 0.001055 -0.001656 -P 5.84595 0.01096 2.90546 -0.000371 0.000354 -0.000773 -P 2.92884 5.84326 5.85843 -0.001133 3.9e-5 -0.001209 -P 5.84326 2.92884 5.85843 3.9e-5 -0.001133 -0.001209 -P 5.88563 5.88563 3.01184 -0.004068 -0.004068 -0.000377 -P 2.92873 2.92873 8.77794 -0.000991 -0.000991 0.00072 -P 2.92855 8.782 2.84919 -0.000254 0.001154 -0.000766 -P 8.782 2.92855 2.84919 0.001154 -0.000254 -0.000766 -P 2.9283 2.9283 2.93798 -6.0e-6 -6.0e-6 0.002807 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.86494006 stress="5.51461 -1.10393 -0.09124 -1.10393 5.51461 -0.09124 -0.09124 -0.09124 5.22448" pbc="T T T" -In 8.78069 8.78069 9.06241 -0.000421 -0.000421 0.110713 -In 10.41805 10.41805 10.35486 0.008528 0.008528 0.077701 -In 10.54461 7.01584 7.09786 -0.024052 0.04879 0.044082 -In 7.01584 10.54461 7.09786 0.04879 -0.024052 0.044082 -In 7.14245 7.14245 10.35396 0.031232 0.031232 0.094089 -In 1.49258 10.23163 7.31562 -0.034333 0.00984 0.008156 -In 1.49452 7.35634 10.29315 -0.053897 -0.010382 0.022305 -In 10.23163 1.49258 7.31562 0.00984 -0.034333 0.008156 -In 10.23677 7.32351 1.4683 -0.000691 0.030055 -0.027228 -In 7.35634 1.49452 10.29315 -0.010382 -0.053897 0.022305 -In 7.32351 10.23677 1.4683 0.030055 -0.000691 -0.027228 -In 10.19929 10.19929 4.486 0.009018 0.009018 -0.022685 -In 10.20785 4.36835 10.29723 0.025065 0.027141 0.003936 -In 4.36835 10.20785 10.29723 0.027141 0.025065 0.003936 -In 7.36109 7.36109 4.48603 0.013511 0.013511 -0.030491 -In 7.32529 4.3704 7.3129 0.022262 0.002023 0.020127 -In 4.3704 7.32529 7.3129 0.002023 0.022262 0.020127 -In 1.49849 1.49849 10.24077 -0.063031 -0.063031 0.067547 -In 1.49547 10.26132 1.51395 -0.180957 0.124785 -0.099702 -In 10.26132 1.49547 1.51395 0.124785 -0.180957 -0.099702 -In 1.56048 7.2609 4.32689 -0.007877 0.101487 -0.054177 -In 1.48538 4.3705 7.31372 -0.027162 0.017199 0.038491 -In 7.2609 1.56048 4.32689 0.101487 -0.007877 -0.054177 -In 4.3705 1.48538 7.31372 0.017199 -0.027162 0.038491 -In 7.2961 4.3693 1.5116 -0.093613 0.143058 -0.092153 -In 4.3693 7.2961 1.5116 0.143058 -0.093613 -0.092153 -In 10.29805 4.30612 4.32376 -0.093031 -0.056821 -0.060871 -In 4.30612 10.29805 4.32376 -0.056821 -0.093031 -0.060871 -In 4.37134 4.37134 10.25748 -0.019474 -0.019474 -0.007757 -In 1.46318 1.46318 4.39407 -0.014533 -0.014533 -0.044901 -In 1.46093 4.39537 1.47446 0.029765 -0.05306 -0.038306 -In 4.39537 1.46093 1.47446 -0.05306 0.029765 -0.038306 -In 4.39349 4.39349 4.38695 -0.008539 -0.008539 -0.027424 -P 8.78086 8.78086 6.67413 0.002818 0.002818 -0.277268 -P 0.0678 0.0678 8.74787 0.000345 0.000345 -0.04538 -P 0.04626 8.80742 0.06461 -0.031684 -0.038308 -0.031434 -P 8.80742 0.04626 0.06461 -0.038308 -0.031684 -0.031434 -P 0.16753 8.73246 5.76857 -0.070088 0.049965 0.063401 -P 0.06147 5.79437 8.87891 -0.025438 0.046178 -0.036791 -P 8.73246 0.16753 5.76857 0.049965 -0.070088 0.063401 -P 8.75499 5.80891 0.06486 0.018119 0.065638 -0.036027 -P 5.79437 0.06147 8.87891 0.046178 -0.025438 -0.036791 -P 5.80891 8.75499 0.06486 0.065638 0.018119 -0.036027 -P 8.8288 5.6883 5.76868 -0.076276 0.097158 0.07162 -P 5.6883 8.8288 5.76868 0.097158 -0.076276 0.07162 -P 5.78877 5.78877 8.74953 0.006334 0.006334 -0.055406 -P 2.93486 8.78119 8.79519 -0.012759 -0.008004 0.014173 -P 8.78119 2.93486 8.79519 -0.008004 -0.012759 0.014173 -P 8.78102 8.78102 2.92862 -0.008332 -0.008332 0.040817 -P 2.92564 0.01077 0.00947 -0.042896 0.017129 0.029651 -P 0.01077 2.92564 0.00947 0.017129 -0.042896 0.029651 -P -0.01081 -0.01081 2.96271 -0.069525 -0.069525 0.148478 -P 2.92657 0.0151 5.85507 -0.06499 0.05755 0.060478 -P 0.0151 2.92657 5.85507 0.05755 -0.06499 0.060478 -P 2.93273 5.84624 0.01473 0.011271 0.003827 0.013052 -P 0.00222 5.85244 2.92548 0.042975 0.008355 -0.114252 -P 5.84624 2.93273 0.01473 0.003827 0.011271 0.013052 -P 5.85244 0.00222 2.92548 0.008355 0.042975 -0.114252 -P 2.93732 5.83379 5.85721 0.032859 -0.034073 0.050729 -P 5.83379 2.93732 5.85721 -0.034073 0.032859 0.050729 -P 5.86521 5.86521 2.96222 0.094374 0.094374 0.163927 -P 2.93391 2.93391 8.77836 0.026461 0.026461 0.0223 -P 2.93324 8.77711 2.89245 -0.010294 0.018645 0.060465 -P 8.77711 2.93324 2.89245 0.018645 -0.010294 0.060465 -P 2.92807 2.92807 2.93546 -0.009217 -0.009217 -0.033709 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.88990412 stress="5.4699 -0.74681 -0.07035 -0.74681 5.4699 -0.07035 -0.07035 -0.07035 4.79129" pbc="T T T" -In 8.78067 8.78067 9.06581 0.008311 0.008311 -0.036678 -In 10.41976 10.41976 10.35997 0.001187 0.001187 0.005272 -In 10.5432 7.01846 7.10008 -0.04653 0.061133 0.044987 -In 7.01846 10.5432 7.10008 0.061133 -0.04653 0.044987 -In 7.14272 7.14272 10.35984 0.015486 0.015486 0.005188 -In 1.49064 10.23217 7.31589 -0.016678 0.003859 0.015168 -In 1.49156 7.35563 10.29439 -0.022423 -0.010889 0.006083 -In 10.23217 1.49064 7.31589 0.003859 -0.016678 0.015168 -In 10.23664 7.32508 1.46679 -0.005762 0.024451 -0.003912 -In 7.35563 1.49156 10.29439 -0.010889 -0.022423 0.006083 -In 7.32508 10.23664 1.46679 0.024451 -0.005762 -0.003912 -In 10.20051 10.20051 4.48482 -0.023846 -0.023846 0.003924 -In 10.20952 4.37056 10.29781 0.015273 -0.002232 -0.007627 -In 4.37056 10.20952 10.29781 -0.002232 0.015273 -0.007627 -In 7.36096 7.36096 4.48444 0.037418 0.037418 0.000575 -In 7.32609 4.37132 7.3136 0.014823 -0.01314 0.024617 -In 4.37132 7.32609 7.3136 -0.01314 0.014823 0.024617 -In 1.49497 1.49497 10.24435 -0.029695 -0.029695 0.011354 -In 1.48565 10.26784 1.50863 -0.112884 0.054617 -0.030074 -In 10.26784 1.48565 1.50863 0.054617 -0.112884 -0.030074 -In 1.55839 7.26439 4.32635 0.005955 0.080619 -0.03293 -In 1.48317 4.37235 7.31488 0.004533 -0.007666 0.045892 -In 7.26439 1.55839 4.32635 0.080619 0.005955 -0.03293 -In 4.37235 1.48317 7.31488 -0.007666 0.004533 0.045892 -In 7.2909 4.37794 1.5065 -0.029942 0.075699 -0.021291 -In 4.37794 7.2909 1.5065 0.075699 -0.029942 -0.021291 -In 10.29484 4.30579 4.32266 -0.064575 -0.041092 -0.023256 -In 4.30579 10.29484 4.32266 -0.041092 -0.064575 -0.023256 -In 4.37175 4.37175 10.25835 -0.018822 -0.018822 -0.039222 -In 1.4631 1.4631 4.39234 -0.012303 -0.012303 -0.03075 -In 1.46242 4.39287 1.47236 0.030791 -0.041301 -0.030614 -In 4.39287 1.46242 1.47236 -0.041301 0.030791 -0.030614 -In 4.39259 4.39259 4.38564 -0.001135 -0.001135 -0.009513 -P 8.78101 8.78101 6.66006 0.003355 0.003355 -0.085691 -P 0.06784 0.06784 8.74556 -0.011983 -0.011983 0.000985 -P 0.04462 8.80552 0.06294 -0.031734 -0.024856 -0.019507 -P 8.80552 0.04462 0.06294 -0.024856 -0.031734 -0.019507 -P 0.16383 8.73509 5.77201 -0.040013 0.023323 0.032459 -P 0.06024 5.7968 8.87687 -0.023523 0.032378 -0.009586 -P 8.73509 0.16383 5.77201 0.023323 -0.040013 0.032459 -P 8.75594 5.81238 0.06297 0.030689 0.044081 -0.019325 -P 5.7968 0.06024 8.87687 0.032378 -0.023523 -0.009586 -P 5.81238 8.75594 0.06297 0.044081 0.030689 -0.019325 -P 8.82482 5.69353 5.77254 -0.017428 0.04712 0.030154 -P 5.69353 8.82482 5.77254 0.04712 -0.017428 0.030154 -P 5.78926 5.78926 8.74683 0.014658 0.014658 0.00524 -P 2.93317 8.78075 8.79604 -0.002254 0.00315 0.023269 -P 8.78075 2.93317 8.79604 0.00315 -0.002254 0.023269 -P 8.78062 8.78062 2.92993 0.002021 0.002021 0.018367 -P 2.92324 0.01173 0.01117 -0.024551 0.00246 0.010092 -P 0.01173 2.92324 0.01117 0.00246 -0.024551 0.010092 -P -0.01581 -0.01581 2.97093 -0.02901 -0.02901 0.09261 -P 2.92264 0.01893 5.85869 -0.01506 0.005281 0.01306 -P 0.01893 2.92264 5.85869 0.005281 -0.01506 0.01306 -P 2.93301 5.84609 0.01508 0.012886 0.001482 0.004616 -P 0.00481 5.85253 2.91911 0.015948 -0.002042 -0.062857 -P 5.84609 2.93301 0.01508 0.001482 0.012886 0.004616 -P 5.85253 0.00481 2.91911 -0.002042 0.015948 -0.062857 -P 2.93821 5.83221 5.8598 0.00848 -0.00257 0.013151 -P 5.83221 2.93821 5.8598 -0.00257 0.00848 0.013151 -P 5.87152 5.87152 2.97119 0.037125 0.037125 0.101425 -P 2.93393 2.93393 8.7799 0.00817 0.00817 0.0337 -P 2.93174 8.7782 2.89124 -0.00433 0.008955 -0.026628 -P 8.7782 2.93174 2.89124 0.008955 -0.00433 -0.026628 -P 2.92741 2.92741 2.93406 -0.005445 -0.005445 -0.028664 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.89652659 stress="5.4532 -0.45578 -0.05479 -0.45578 5.4532 -0.05479 -0.05479 -0.05479 4.46828" pbc="T T T" -In 8.78065 8.78065 9.06864 0.01554 0.01554 -0.149999 -In 10.42118 10.42118 10.36421 -0.004829 -0.004829 -0.054724 -In 10.54203 7.02063 7.10193 -0.065678 0.07188 0.045715 -In 7.02063 10.54203 7.10193 0.07188 -0.065678 0.045715 -In 7.14295 7.14295 10.36474 0.002649 0.002649 -0.068676 -In 1.48902 10.23262 7.31612 -0.00187 -0.001136 0.02098 -In 1.4891 7.35503 10.29543 0.003819 -0.011398 -0.007439 -In 10.23262 1.48902 7.31612 -0.001136 -0.00187 0.02098 -In 10.23653 7.32638 1.46553 -0.009981 0.019737 0.015563 -In 7.35503 1.4891 10.29543 -0.011398 0.003819 -0.007439 -In 7.32638 10.23653 1.46553 0.019737 -0.009981 0.015563 -In 10.20153 10.20153 4.48383 -0.052348 -0.052348 0.026861 -In 10.2109 4.3724 10.29829 0.007085 -0.026545 -0.017193 -In 4.3724 10.2109 10.29829 -0.026545 0.007085 -0.017193 -In 7.36085 7.36085 4.48313 0.05868 0.05868 0.027201 -In 7.32675 4.37209 7.31417 0.008718 -0.025966 0.028421 -In 4.37209 7.32675 7.31417 -0.025966 0.008718 0.028421 -In 1.49204 1.49204 10.24732 -0.0023 -0.0023 -0.035403 -In 1.47748 10.27327 1.50421 -0.057806 -0.002002 0.0264 -In 10.27327 1.47748 1.50421 -0.002002 -0.057806 0.0264 -In 1.55665 7.2673 4.32589 0.017174 0.063859 -0.016028 -In 1.48133 4.37388 7.31584 0.030756 -0.028288 0.05191 -In 7.2673 1.55665 4.32589 0.063859 0.017174 -0.016028 -In 4.37388 1.48133 7.31584 -0.028288 0.030756 0.05191 -In 7.28658 4.38512 1.50227 0.020444 0.022027 0.035887 -In 4.38512 7.28658 1.50227 0.022027 0.020444 0.035887 -In 10.29216 4.3055 4.32174 -0.041654 -0.028283 0.006829 -In 4.3055 10.29216 4.32174 -0.028283 -0.041654 0.006829 -In 4.37208 4.37208 10.25908 -0.018424 -0.018424 -0.065448 -In 1.46303 1.46303 4.39091 -0.010694 -0.010694 -0.019336 -In 1.46365 4.39079 1.4706 0.031721 -0.0316 -0.024218 -In 4.39079 1.46365 1.4706 -0.0316 0.031721 -0.024218 -In 4.39184 4.39184 4.38454 0.005254 0.005254 0.005382 -P 8.78115 8.78115 6.64836 0.003756 0.003756 0.065191 -P 0.06787 0.06787 8.74364 -0.022048 -0.022048 0.03979 -P 0.04325 8.80394 0.06155 -0.031615 -0.013547 -0.009338 -P 8.80394 0.04325 0.06155 -0.013547 -0.031615 -0.009338 -P 0.16075 8.73728 5.77487 -0.015202 0.001316 0.006896 -P 0.05921 5.79883 8.87517 -0.021861 0.020853 0.013131 -P 8.73728 0.16075 5.77487 0.001316 -0.015202 0.006896 -P 8.75673 5.81527 0.0614 0.041454 0.025779 -0.005137 -P 5.79883 0.05921 8.87517 0.020853 -0.021861 0.013131 -P 5.81527 8.75673 0.0614 0.025779 0.041454 -0.005137 -P 8.82151 5.69788 5.77576 0.030838 0.006129 -0.003517 -P 5.69788 8.82151 5.77576 0.006129 0.030838 -0.003517 -P 5.78967 5.78967 8.74458 0.021279 0.021279 0.055479 -P 2.93176 8.78038 8.79674 0.006452 0.012323 0.030687 -P 8.78038 2.93176 8.79674 0.012323 0.006452 0.030687 -P 8.78029 8.78029 2.93102 0.010732 0.010732 -0.00046 -P 2.92125 0.01253 0.01259 -0.009277 -0.009812 -0.005954 -P 0.01253 2.92125 0.01259 -0.009812 -0.009277 -0.005954 -P -0.01997 -0.01997 2.97776 0.006247 0.006247 0.044547 -P 2.91936 0.02211 5.8617 0.02544 -0.037266 -0.025237 -P 0.02211 2.91936 5.8617 -0.037266 0.02544 -0.025237 -P 2.93325 5.84597 0.01537 0.014319 -0.000374 -0.002286 -P 0.00697 5.85261 2.91381 -0.006281 -0.009989 -0.020614 -P 5.84597 2.93325 0.01537 -0.000374 0.014319 -0.002286 -P 5.85261 0.00697 2.91381 -0.009989 -0.006281 -0.020614 -P 2.93896 5.8309 5.86196 -0.011292 0.023141 -0.017546 -P 5.8309 2.93896 5.86196 0.023141 -0.011292 -0.017546 -P 5.87677 5.87677 2.97865 -0.012431 -0.012431 0.047255 -P 2.93394 2.93394 8.78117 -0.00673 -0.00673 0.042995 -P 2.9305 8.77912 2.89023 0.000227 0.001224 -0.096054 -P 8.77912 2.9305 2.89023 0.001224 0.000227 -0.096054 -P 2.92687 2.92687 2.9329 -0.002329 -0.002329 -0.024373 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.90501878 stress="5.45323 -0.55025 0.0099 -0.55025 5.45323 0.0099 0.0099 0.0099 4.55833" pbc="T T T" -In 8.78157 8.78157 9.06073 0.009007 0.009007 -0.045209 -In 10.42141 10.42141 10.3625 -0.027761 -0.027761 -0.03934 -In 10.53769 7.02571 7.10533 -0.023155 0.025067 0.043307 -In 7.02571 10.53769 7.10533 0.025067 -0.023155 0.043307 -In 7.14319 7.14319 10.36243 0.03011 0.03011 -0.046201 -In 1.48832 10.23272 7.31745 0.003245 0.001514 0.011654 -In 1.48843 7.35414 10.29536 0.009559 -0.011088 0.004664 -In 10.23272 1.48832 7.31745 0.001514 0.003245 0.011654 -In 10.2359 7.32803 1.466 0.000973 0.003597 0.018445 -In 7.35414 1.48843 10.29536 -0.011088 0.009559 0.004664 -In 7.32803 10.2359 1.466 0.003597 0.000973 0.018445 -In 10.19878 10.19878 4.48507 -0.038501 -0.038501 0.035788 -In 10.21182 4.37149 10.29744 0.008543 -0.01629 0.001174 -In 4.37149 10.21182 10.29744 -0.01629 0.008543 0.001174 -In 7.3643 7.3643 4.48427 0.041107 0.041107 0.036862 -In 7.32752 4.37082 7.31608 0.002484 -0.011626 0.01369 -In 4.37082 7.32752 7.31608 -0.011626 0.002484 0.01369 -In 1.49083 1.49083 10.2463 -0.003622 -0.003622 -0.013764 -In 1.47106 10.27513 1.50417 -0.035661 -0.009534 0.015955 -In 10.27513 1.47106 1.50417 -0.009534 -0.035661 0.015955 -In 1.55704 7.27216 4.32477 0.003775 0.034267 -0.021231 -In 1.48249 4.37275 7.31928 0.013971 -0.011302 0.020854 -In 7.27216 1.55704 4.32477 0.034267 0.003775 -0.021231 -In 4.37275 1.48249 7.31928 -0.011302 0.013971 0.020854 -In 7.28622 4.38905 1.50286 0.016949 0.023558 0.018815 -In 4.38905 7.28622 1.50286 0.023558 0.016949 0.018815 -In 10.2887 4.30372 4.32182 -0.022945 -0.006017 -0.011729 -In 4.30372 10.2887 4.32182 -0.006017 -0.022945 -0.011729 -In 4.37111 4.37111 10.25544 -0.000449 -0.000449 -0.024192 -In 1.46237 1.46237 4.38923 0.002983 0.002983 0.007798 -In 1.46599 4.38814 1.46852 0.011356 -0.007907 -0.02047 -In 4.38814 1.46599 1.46852 -0.007907 0.011356 -0.02047 -In 4.39188 4.39188 4.38447 -0.002771 -0.002771 0.017416 -P 8.78142 8.78142 6.64798 0.003035 0.003035 -0.012091 -P 0.06657 0.06657 8.74531 -0.010272 -0.010272 0.018022 -P 0.04087 8.80255 0.06049 -0.024806 0.002715 -0.012629 -P 8.80255 0.04087 0.06049 0.002715 -0.024806 -0.012629 -P 0.15872 8.73816 5.77632 0.00035 -0.003168 0.003929 -P 0.05754 5.80081 8.87533 -0.017223 0.011791 0.003299 -P 8.73816 0.15872 5.77632 -0.003168 0.00035 0.003929 -P 8.75949 5.81786 0.06053 0.017064 0.014094 -0.00935 -P 5.80081 0.05754 8.87533 0.011791 -0.017223 0.003299 -P 5.81786 8.75949 0.06053 0.014094 0.017064 -0.00935 -P 8.82214 5.69983 5.77672 0.02501 -0.010688 0.001567 -P 5.69983 8.82214 5.77672 -0.010688 0.02501 0.001567 -P 5.79109 5.79109 8.74706 0.006707 0.006707 0.021323 -P 2.93163 8.78098 8.79883 -0.003824 0.009037 0.019205 -P 8.78098 2.93163 8.79883 0.009037 -0.003824 0.019205 -P 8.7808 8.7808 2.93139 0.009899 0.009899 -0.010487 -P 2.91997 0.01223 0.01275 -0.019272 -0.011506 -0.008105 -P 0.01223 2.91997 0.01275 -0.011506 -0.019272 -0.008105 -P -0.02111 -0.02111 2.9829 -0.003095 -0.003095 0.025872 -P 2.91968 0.02105 5.86129 0.021467 -0.023618 -0.013958 -P 0.02105 2.91968 5.86129 -0.023618 0.021467 -0.013958 -P 2.93419 5.84591 0.01534 0.025669 0.000227 -0.007965 -P 0.00738 5.85204 2.91065 -0.00294 -0.015179 0.009731 -P 5.84591 2.93419 0.01534 0.000227 0.025669 -0.007965 -P 5.85204 0.00738 2.91065 -0.015179 -0.00294 0.009731 -P 2.93856 5.83179 5.8617 -0.019833 0.022041 -0.012448 -P 5.83179 2.93856 5.8617 0.022041 -0.019833 -0.012448 -P 5.87794 5.87794 2.98418 -0.006986 -0.006986 0.021274 -P 2.93355 2.93355 8.7842 -0.016992 -0.016992 0.022155 -P 2.93006 8.77952 2.88414 -0.003676 0.009775 -0.076691 -P 8.77952 2.93006 2.88414 0.009775 -0.003676 -0.076691 -P 2.92653 2.92653 2.93102 0.000758 0.000758 0.001345 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.90834731 stress="5.46285 -0.65338 0.08255 -0.65338 5.46285 0.08255 0.08255 0.08255 4.66842" pbc="T T T" -In 8.78261 8.78261 9.05186 0.001945 0.001945 0.075876 -In 10.42166 10.42166 10.36058 -0.053729 -0.053729 -0.021846 -In 10.53282 7.0314 7.10914 0.025479 -0.028531 0.04068 -In 7.0314 10.53282 7.10914 -0.028531 0.025479 0.04068 -In 7.14346 7.14346 10.35984 0.061045 0.061045 -0.020504 -In 1.48753 10.23283 7.31894 0.009001 0.004451 0.001203 -In 1.48768 7.35313 10.29528 0.016024 -0.010725 0.018238 -In 10.23283 1.48753 7.31894 0.004451 0.009001 0.001203 -In 10.23518 7.32988 1.46653 0.013224 -0.014429 0.021832 -In 7.35313 1.48768 10.29528 -0.010725 0.016024 0.018238 -In 7.32988 10.23518 1.46653 -0.014429 0.013224 0.021832 -In 10.1957 10.1957 4.48646 -0.022866 -0.022866 0.045788 -In 10.21286 4.37047 10.29649 0.01028 -0.004719 0.021758 -In 4.37047 10.21286 10.29649 -0.004719 0.01028 0.021758 -In 7.36818 7.36818 4.48555 0.021279 0.021279 0.047683 -In 7.32837 4.3694 7.31822 -0.004507 0.004343 -0.002678 -In 4.3694 7.32837 7.31822 0.004343 -0.004507 -0.002678 -In 1.48948 1.48948 10.24515 -0.005087 -0.005087 0.010524 -In 1.46385 10.27722 1.50412 -0.011031 -0.017909 0.004252 -In 10.27722 1.46385 1.50412 -0.017909 -0.011031 0.004252 -In 1.55748 7.27762 4.32352 -0.010999 0.00152 -0.02702 -In 1.4838 4.37149 7.32314 -0.004836 0.007792 -0.013805 -In 7.27762 1.55748 4.32352 0.00152 -0.010999 -0.02702 -In 4.37149 1.4838 7.32314 0.007792 -0.004836 -0.013805 -In 7.28582 4.39346 1.50353 0.013041 0.025314 2.1e-5 -In 4.39346 7.28582 1.50353 0.025314 0.013041 2.1e-5 -In 10.28482 4.30171 4.3219 -0.002416 0.018471 -0.03231 -In 4.30171 10.28482 4.3219 0.018471 -0.002416 -0.03231 -In 4.37001 4.37001 10.25136 0.020162 0.020162 0.022289 -In 1.46163 1.46163 4.38736 0.018527 0.018527 0.038131 -In 1.46862 4.38518 1.46618 -0.011501 0.018696 -0.016604 -In 4.38518 1.46862 1.46618 0.018696 -0.011501 -0.016604 -In 4.39193 4.39193 4.38438 -0.011778 -0.011778 0.030836 -P 8.78172 8.78172 6.64755 0.002162 0.002162 -0.102016 -P 0.06511 0.06511 8.74719 0.00314 0.00314 -0.006743 -P 0.0382 8.801 0.0593 -0.017075 0.021083 -0.016367 -P 8.801 0.0382 0.0593 0.021083 -0.017075 -0.016367 -P 0.15644 8.73914 5.77796 0.017877 -0.008242 0.00058 -P 0.05566 5.80303 8.87551 -0.012048 0.001598 -0.007735 -P 8.73914 0.15644 5.77796 -0.008242 0.017877 0.00058 -P 8.76258 5.82076 0.05954 -0.010308 0.000943 -0.014216 -P 5.80303 0.05566 8.87551 0.001598 -0.012048 -0.007735 -P 5.82076 8.76258 0.05954 0.000943 -0.010308 -0.014216 -P 8.82285 5.70202 5.7778 0.0186 -0.029497 0.007176 -P 5.70202 8.82285 5.7778 -0.029497 0.0186 0.007176 -P 5.79268 5.79268 8.74985 -0.010053 -0.010053 -0.017294 -P 2.93149 8.78165 8.80117 -0.015425 0.005267 0.006293 -P 8.78165 2.93149 8.80117 0.005267 -0.015425 0.006293 -P 8.78139 8.78139 2.93181 0.008947 0.008947 -0.022037 -P 2.91854 0.0119 0.01293 -0.030446 -0.013376 -0.010515 -P 0.0119 2.91854 0.01293 -0.013376 -0.030446 -0.010515 -P -0.02239 -0.02239 2.98868 -0.013742 -0.013742 0.004962 -P 2.92004 0.01986 5.86083 0.016921 -0.008448 -0.001355 -P 0.01986 2.92004 5.86083 -0.008448 0.016921 -0.001355 -P 2.93524 5.84583 0.01531 0.038261 0.000833 -0.014429 -P 0.00784 5.8514 2.9071 0.000715 -0.020679 0.043249 -P 5.84583 2.93524 0.01531 0.000833 0.038261 -0.014429 -P 5.8514 0.00784 2.9071 -0.020679 0.000715 0.043249 -P 2.93811 5.8328 5.8614 -0.029226 0.020825 -0.006667 -P 5.8328 2.93811 5.8614 0.020825 -0.029226 -0.006667 -P 5.87926 5.87926 2.99039 -0.000806 -0.000806 -0.007886 -P 2.9331 2.9331 8.7876 -0.028854 -0.028854 -0.001335 -P 2.92956 8.77998 2.8773 -0.008068 0.019418 -0.055024 -P 8.77998 2.92956 2.8773 0.019418 -0.008068 -0.055024 -P 2.92615 2.92615 2.92892 0.004175 0.004175 0.030455 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91309652 stress="5.48868 -0.76814 0.03252 -0.76814 5.48868 0.03252 0.03252 0.03252 4.51212" pbc="T T T" -In 8.78334 8.78334 9.05235 -0.001468 -0.001468 -0.02984 -In 10.41789 10.41789 10.35789 -0.012431 -0.012431 -0.017489 -In 10.53191 7.03256 7.11428 0.014142 -0.015293 0.005673 -In 7.03256 10.53191 7.11428 -0.015293 0.014142 0.005673 -In 7.14806 7.14806 10.35687 0.017809 0.017809 -0.010398 -In 1.48774 10.23321 7.31988 0.009514 0.008595 -0.00526 -In 1.48842 7.35178 10.29657 0.007817 -0.004198 0.018292 -In 10.23321 1.48774 7.31988 0.008595 0.009514 -0.00526 -In 10.23574 7.32988 1.46842 0.021513 -0.024092 0.010524 -In 7.35178 1.48842 10.29657 -0.004198 0.007817 0.018292 -In 7.32988 10.23574 1.46842 -0.024092 0.021513 0.010524 -In 10.19227 10.19227 4.4906 -0.00454 -0.00454 0.033178 -In 10.21421 4.36955 10.29754 0.003116 -0.002222 0.017916 -In 4.36955 10.21421 10.29754 -0.002222 0.003116 0.017916 -In 7.37194 7.37194 4.48975 0.004184 0.004184 0.032298 -In 7.32853 4.3689 7.31924 -0.003449 -0.002207 -0.005445 -In 4.3689 7.32853 7.31924 -0.002207 -0.003449 -0.005445 -In 1.48834 1.48834 10.24527 -0.012268 -0.012268 0.014132 -In 1.45894 10.2771 1.50441 -0.01511 1.7e-5 -0.012001 -In 10.2771 1.45894 1.50441 1.7e-5 -0.01511 -0.012001 -In 1.55692 7.28084 4.32083 -0.003698 -0.001323 -0.028684 -In 1.48419 4.37134 7.32434 -0.013556 0.012494 -0.023061 -In 7.28084 1.55692 4.32083 -0.001323 -0.003698 -0.028684 -In 4.37134 1.48419 7.32434 0.012494 -0.013556 -0.023061 -In 7.28655 4.39782 1.50391 0.001463 0.020887 -0.012353 -In 4.39782 7.28655 1.50391 0.020887 0.001463 -0.012353 -In 10.28244 4.30192 4.31959 0.001781 0.000723 -0.028589 -In 4.30192 10.28244 4.31959 0.000723 0.001781 -0.028589 -In 4.37086 4.37086 10.25067 0.008521 0.008521 0.007222 -In 1.46256 1.46256 4.38907 0.008776 0.008776 0.035137 -In 1.46928 4.38486 1.46364 -0.01226 0.014155 -0.009988 -In 4.38486 1.46928 1.46364 0.014155 -0.01226 -0.009988 -In 4.39109 4.39109 4.38658 -0.005377 -0.005377 0.031481 -P 8.78206 8.78206 6.63986 0.000908 0.000908 -0.023178 -P 0.06451 0.06451 8.74777 -0.00459 -0.00459 -0.006582 -P 0.03544 8.80166 0.05742 -0.006928 0.002238 -0.008686 -P 8.80166 0.03544 0.05742 0.002238 -0.006928 -0.008686 -P 0.15645 8.7391 5.77893 0.02048 -0.017077 0.007979 -P 0.05371 5.80441 8.87505 0.014075 -0.018297 0.019924 -P 8.7391 0.15645 5.77893 -0.017077 0.02048 0.007979 -P 8.76359 5.82248 0.05794 -0.00823 0.003379 -0.00848 -P 5.80441 0.05371 8.87505 -0.018297 0.014075 0.019924 -P 5.82248 8.76359 0.05794 0.003379 -0.00823 -0.00848 -P 8.82461 5.70111 5.77894 0.012455 -0.024024 0.013066 -P 5.70111 8.82461 5.77894 -0.024024 0.012455 0.013066 -P 5.79285 5.79285 8.75018 0.003176 0.003176 -0.016323 -P 2.93028 8.78242 8.80296 -0.005962 -0.002153 -0.000374 -P 8.78242 2.93028 8.80296 -0.002153 -0.005962 -0.000374 -P 8.78237 8.78237 2.93044 -0.000207 -0.000207 -0.011203 -P 2.9155 0.01074 0.01226 -0.020215 -0.004783 0.006014 -P 0.01074 2.9155 0.01226 -0.004783 -0.020215 0.006014 -P -0.02413 -0.02413 2.99232 -0.008734 -0.008734 0.011833 -P 2.92148 0.01857 5.86047 0.014713 -0.007307 0.000238 -P 0.01857 2.92148 5.86047 -0.007307 0.014713 0.000238 -P 2.93863 5.84585 0.01423 0.024732 0.006167 0.003456 -P 0.00816 5.84953 2.90824 0.006004 -0.0076 0.023548 -P 5.84585 2.93863 0.01423 0.006167 0.024732 0.003456 -P 5.84953 0.00816 2.90824 -0.0076 0.006004 0.023548 -P 2.93572 5.8349 5.86075 -0.019017 0.016926 -0.002973 -P 5.8349 2.93572 5.86075 0.016926 -0.019017 -0.002973 -P 5.87995 5.87995 2.99335 0.006294 0.006294 0.004564 -P 2.93075 2.93075 8.78944 -0.005477 -0.005477 -0.009192 -P 2.92869 8.78165 2.8694 -0.000393 0.00344 -0.0105 -P 8.78165 2.92869 2.8694 0.00344 -0.000393 -0.0105 -P 2.92624 2.92624 2.92994 0.003988 0.003988 0.013887 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.91401877 stress="5.50918 -0.84494 -0.00147 -0.84494 5.50918 -0.00147 -0.00147 -0.00147 4.41044" pbc="T T T" -In 8.78384 8.78384 9.05268 -0.003891 -0.003891 -0.101598 -In 10.41529 10.41529 10.35604 0.016525 0.016525 -0.014098 -In 10.53128 7.03336 7.11782 0.006068 -0.005946 -0.018941 -In 7.03336 10.53128 7.11782 -0.005946 0.006068 -0.018941 -In 7.15123 7.15123 10.35482 -0.012307 -0.012307 -0.003015 -In 1.48788 10.23348 7.32053 0.009882 0.011453 -0.009696 -In 1.48893 7.35085 10.29746 0.002153 0.000323 0.018296 -In 10.23348 1.48788 7.32053 0.011453 0.009882 -0.009696 -In 10.23613 7.32989 1.46972 0.027218 -0.030768 0.002689 -In 7.35085 1.48893 10.29746 0.000323 0.002153 0.018296 -In 7.32989 10.23613 1.46972 -0.030768 0.027218 0.002689 -In 10.18992 10.18992 4.49344 0.008385 0.008385 0.024089 -In 10.21513 4.36891 10.29826 -0.001846 -0.000437 0.015277 -In 4.36891 10.21513 10.29826 -0.000437 -0.001846 0.015277 -In 7.37453 7.37453 4.49265 -0.007868 -0.007868 0.021374 -In 7.32864 4.36856 7.31994 -0.00275 -0.006684 -0.007387 -In 4.36856 7.32864 7.31994 -0.006684 -0.00275 -0.007387 -In 1.48755 1.48755 10.24535 -0.017231 -0.017231 0.016642 -In 1.45556 10.27701 1.5046 -0.017965 0.012412 -0.023131 -In 10.27701 1.45556 1.5046 0.012412 -0.017965 -0.023131 -In 1.55654 7.28305 4.31898 0.001287 -0.003419 -0.029788 -In 1.48446 4.37123 7.32516 -0.019573 0.015745 -0.02945 -In 7.28305 1.55654 4.31898 -0.003419 0.001287 -0.029788 -In 4.37123 1.48446 7.32516 0.015745 -0.019573 -0.02945 -In 7.28704 4.40082 1.50417 -0.006457 0.017732 -0.020763 -In 4.40082 7.28704 1.50417 0.017732 -0.006457 -0.020763 -In 10.2808 4.30206 4.318 0.004679 -0.011489 -0.026059 -In 4.30206 10.2808 4.318 -0.011489 0.004679 -0.026059 -In 4.37144 4.37144 10.25019 0.000499 0.000499 -0.003094 -In 1.4632 1.4632 4.39025 0.002115 0.002115 0.03316 -In 1.46973 4.38463 1.46189 -0.012798 0.011045 -0.005377 -In 4.38463 1.46973 1.46189 0.011045 -0.012798 -0.005377 -In 4.39052 4.39052 4.38809 -0.001012 -0.001012 0.031974 -P 8.78228 8.78228 6.63457 1.6e-5 1.6e-5 0.030325 -P 0.06409 0.06409 8.74816 -0.009931 -0.009931 -0.006513 -P 0.03353 8.80211 0.05614 0.000124 -0.010768 -0.003323 -P 8.80211 0.03353 0.05614 -0.010768 0.000124 -0.003323 -P 0.15645 8.73907 5.77959 0.022317 -0.023148 0.01308 -P 0.05236 5.80536 8.87474 0.032262 -0.032222 0.039228 -P 8.73907 0.15645 5.77959 -0.023148 0.022317 0.01308 -P 8.76428 5.82367 0.05684 -0.006804 0.005037 -0.004535 -P 5.80536 0.05236 8.87474 -0.032222 0.032262 0.039228 -P 5.82367 8.76428 0.05684 0.005037 -0.006804 -0.004535 -P 8.82582 5.70049 5.77973 0.00822 -0.020236 0.01717 -P 5.70049 8.82582 5.77973 -0.020236 0.00822 0.01717 -P 5.79297 5.79297 8.7504 0.012297 0.012297 -0.015776 -P 2.92945 8.78295 8.80419 0.000524 -0.007253 -0.004947 -P 8.78295 2.92945 8.80419 -0.007253 0.000524 -0.004947 -P 8.78305 8.78305 2.92949 -0.006479 -0.006479 -0.003741 -P 2.91341 0.00994 0.0118 -0.013158 0.001117 0.017371 -P 0.00994 2.91341 0.0118 0.001117 -0.013158 0.017371 -P -0.02532 -0.02532 2.99483 -0.005281 -0.005281 0.016492 -P 2.92247 0.01768 5.86023 0.013163 -0.006507 0.001358 -P 0.01768 2.92247 5.86023 -0.006507 0.013163 0.001358 -P 2.94097 5.84586 0.01349 0.01535 0.009861 0.015766 -P 0.00838 5.84824 2.90902 0.009699 0.001445 0.010037 -P 5.84586 2.94097 0.01349 0.009861 0.01535 0.015766 -P 5.84824 0.00838 2.90902 0.001445 0.009699 0.010037 -P 2.93407 5.83634 5.8603 -0.011985 0.014217 -0.000397 -P 5.83634 2.93407 5.8603 0.014217 -0.011985 -0.000397 -P 5.88042 5.88042 2.99539 0.011082 0.011082 0.012992 -P 2.92912 2.92912 8.7907 0.010652 0.010652 -0.014721 -P 2.92809 8.78281 2.86396 0.005088 -0.007641 0.02002 -P 8.78281 2.92809 2.86396 -0.007641 0.005088 0.02002 -P 2.9263 2.9263 2.93064 0.003866 0.003866 0.00251 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.36911815 stress="2.71845 4.91531 1.44317 4.91531 2.71845 1.44317 1.44317 1.44317 3.45899" pbc="T T T" -In 9.81638 9.81638 7.96695 0.026367 0.026367 -0.00744 -In 7.74489 7.74489 7.96695 -0.019979 -0.019979 -0.021091 -In 0.14203 0.14203 8.91088 -6.0e-6 -6.0e-6 0.001502 -In 0.03513 8.77232 0.03981 0.017674 0.022631 0.048073 -In 8.77232 0.03513 0.03981 0.022631 0.017674 0.048073 -In 0.09088 8.78695 5.76521 -0.010515 0.011404 0.063507 -In 0.00962 5.84414 8.80566 0.005889 0.011433 -0.017945 -In 8.78695 0.09088 5.76521 0.011404 -0.010515 0.063507 -In 8.78896 5.81863 0.03981 -0.010133 0.008933 0.029037 -In 5.84414 0.00962 8.80566 0.011433 0.005889 -0.017945 -In 5.81863 8.78896 0.03981 0.008933 -0.010133 0.029037 -In 8.77433 5.76287 5.76521 -0.01179 0.046256 0.07669 -In 5.76287 8.77433 5.76521 0.046256 -0.01179 0.07669 -In 5.71173 5.71173 8.91088 0.107668 0.107668 -0.059442 -In 2.93294 8.78967 8.77354 -0.071318 -0.062223 -0.083659 -In 8.78967 2.93294 8.77354 -0.062223 -0.071318 -0.083659 -In 8.78064 8.78064 2.9229 0.004826 0.004826 -0.171896 -In 2.96268 11.70431 0.03786 -0.153192 -0.1037 -0.09518 -In 11.70431 2.96268 0.03786 -0.1037 -0.153192 -0.09518 -In 0.00472 0.00472 2.92997 0.044763 0.044763 -0.190872 -In 2.93582 0.00675 5.85691 -0.142212 0.030805 0.036373 -In 0.00675 2.93582 5.85691 0.030805 -0.142212 0.036373 -In 2.92803 5.85343 0.00342 -0.26841 0.21786 0.244117 -In 0.00475 5.84901 2.93532 0.041682 0.004678 -0.233365 -In 5.85343 2.92803 0.00342 0.21786 -0.26841 0.244117 -In 5.84901 0.00475 2.93532 0.004678 0.041682 -0.233365 -In 2.93826 5.84643 5.85593 -0.102143 0.01009 0.030403 -In 5.84643 2.93826 5.85593 0.01009 -0.102143 0.030403 -In 5.84904 5.84904 2.92997 -0.023055 -0.023055 -0.187735 -In 2.97865 2.97865 8.771 -0.587024 -0.587024 -0.584627 -In 2.94366 8.78178 2.94322 -0.203824 -0.026788 -0.472906 -In 8.78178 2.94366 2.94322 -0.026788 -0.203824 -0.472906 -In 2.93334 2.93334 2.9331 -0.079834 -0.079834 -0.052046 -P 10.35468 10.35468 10.38575 0.009688 0.009688 -0.037267 -P 10.33097 7.23031 7.19512 -0.036453 0.026342 0.00337 -P 7.23031 10.33097 7.19512 0.026342 -0.036453 0.00337 -P 7.2066 7.2066 10.38575 -0.02908 -0.02908 -0.02781 -P 1.46302 10.27866 7.34324 -0.008064 -0.009651 -0.018494 -P 1.47253 7.3244 10.24722 0.018326 -0.026622 -0.003695 -P 10.27866 1.46302 7.34324 -0.009651 -0.008064 -0.018494 -P 10.25179 7.30949 1.47305 -0.001607 -0.009344 0.0089 -P 7.3244 1.47253 10.24722 -0.026622 0.018326 -0.003695 -P 7.30949 10.25179 1.47305 -0.009344 -0.001607 0.0089 -P 10.25094 10.25094 4.35707 -0.036993 -0.036993 0.133184 -P 10.23688 4.38123 10.24722 0.052527 0.078586 0.059127 -P 4.38123 10.23688 10.24722 0.078586 0.052527 0.059127 -P 7.31034 7.31034 4.35707 0.02798 0.02798 0.13063 -P 7.28261 4.39074 7.34324 0.035533 0.040869 0.037004 -P 4.39074 7.28261 7.34324 0.040869 0.035533 0.037004 -P 1.58018 1.58018 10.33088 -0.093691 -0.093691 -0.042322 -P 1.48953 10.24726 1.49153 -0.02008 -0.00908 -0.0432 -P 10.24726 1.48953 1.49153 -0.00908 -0.02008 -0.0432 -P 1.52267 7.29419 4.3299 -0.126013 -0.097282 0.291836 -P 1.46368 4.39008 7.31659 0.055185 0.08237 0.024729 -P 7.29419 1.52267 4.3299 -0.097282 -0.126013 0.291836 -P 4.39008 1.46368 7.31659 0.08237 0.055185 0.024729 -P 7.31402 4.36423 1.49153 -0.080609 0.114356 -0.126105 -P 4.36423 7.31402 1.49153 0.114356 -0.080609 -0.126105 -P 10.26708 4.33109 4.3299 0.145763 0.262394 0.332695 -P 4.33109 10.26708 4.3299 0.262394 0.145763 0.332695 -P 4.27357 4.27357 10.33088 0.553796 0.553796 0.21918 -P 1.46276 1.46276 4.39035 0.065683 0.065683 0.063956 -P 1.46404 4.38972 1.46489 0.089899 0.191031 0.211699 -P 4.38972 1.46404 1.46489 0.191031 0.089899 0.211699 -P 4.391 4.391 4.39035 -0.002577 -0.002577 0.028071 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.5146967 stress="2.55928 2.79274 0.01257 2.79274 2.55928 0.01257 0.01257 0.01257 3.20374" pbc="T T T" -In 9.81784 9.81784 7.97018 0.00432 0.00432 -0.007085 -In 7.75104 7.75104 7.96939 -0.00383 -0.00383 -0.006444 -In 0.12914 0.12914 8.90281 -0.002741 -0.002741 0.002199 -In 0.02796 8.77402 0.03318 0.006844 -0.012675 0.000859 -In 8.77402 0.02796 0.03318 -0.012675 0.006844 0.000859 -In 0.07993 8.79369 5.7823 -0.002723 0.005148 -0.001387 -In 0.00648 5.84954 8.80574 0.008164 -0.001631 -0.000144 -In 8.79369 0.07993 5.7823 0.005148 -0.002723 -0.001387 -In 8.79252 5.82896 0.03213 0.004133 -0.001238 0.003595 -In 5.84954 0.00648 8.80574 -0.001631 0.008164 -0.000144 -In 5.82896 8.79252 0.03213 -0.001238 0.004133 0.003595 -In 8.77098 5.77705 5.78177 -0.00684 -0.00302 -0.000205 -In 5.77705 8.77098 5.78177 -0.00302 -0.00684 -0.000205 -In 5.73232 5.73232 8.89879 -0.000568 -0.000568 0.00727 -In 2.92783 8.78482 8.76661 0.001237 -0.005842 0.001298 -In 8.78482 2.92783 8.76661 -0.005842 0.001237 0.001298 -In 8.78161 8.78161 2.90406 0.00117 0.00117 -0.002678 -In 2.95844 11.69896 0.02631 0.007922 0.008764 0.00705 -In 11.69896 2.95844 0.02631 0.008764 0.007922 0.00705 -In 0.00777 0.00777 2.91368 0.000659 0.000659 0.000722 -In 2.92493 0.00693 5.86246 0.006553 0.001508 -0.000202 -In 0.00693 2.92493 5.86246 0.001508 0.006553 -0.000202 -In 2.898 5.86934 0.02493 -0.001395 -0.008715 0.004823 -In 0.00024 5.85727 2.9287 7.8e-5 0.002981 0.011515 -In 5.86934 2.898 0.02493 -0.008715 -0.001395 0.004823 -In 5.85727 0.00024 2.9287 0.002981 7.8e-5 0.011515 -In 2.93081 5.85124 5.86145 -0.001194 0.004913 0.002635 -In 5.85124 2.93081 5.86145 0.004913 -0.001194 0.002635 -In 5.84805 5.84805 2.91389 0.001615 0.001615 -0.006989 -In 2.93198 2.93198 8.74723 -0.001048 -0.001048 -0.001039 -In 2.92904 8.7841 2.9013 0.001157 -0.002018 -0.002585 -In 8.7841 2.92904 2.9013 -0.002018 0.001157 -0.002585 -In 2.92879 2.92879 2.94098 0.000831 0.000831 0.00365 -P 10.34983 10.34983 10.3815 -0.00468 -0.00468 -0.003259 -P 10.32315 7.24054 7.21064 0.009568 -0.005282 -0.003706 -P 7.24054 10.32315 7.21064 -0.005282 0.009568 -0.003706 -P 7.21919 7.21919 10.37966 -5.6e-5 -5.6e-5 0.003998 -P 1.46013 10.27845 7.34675 0.002424 -0.002047 -0.002355 -P 1.46678 7.32886 10.24552 0.002434 -0.005344 0.002164 -P 10.27845 1.46013 7.34675 -0.002047 0.002424 -0.002355 -P 10.25321 7.31217 1.46653 0.002226 -0.006151 0.002024 -P 7.32886 1.46678 10.24552 -0.005344 0.002434 0.002164 -P 7.31217 10.25321 1.46653 -0.006151 0.002226 0.002024 -P 10.24901 10.24901 4.36284 0.003453 0.003453 -0.009693 -P 10.23834 4.38871 10.24724 0.001773 -0.001526 -9.7e-5 -P 4.38871 10.23834 10.24724 -0.001526 0.001773 -9.7e-5 -P 7.31445 7.31445 4.36282 -0.002009 -0.002009 -0.010174 -P 7.28913 4.39449 7.34648 -0.003482 0.00133 -0.003106 -P 4.39449 7.28913 7.34648 0.00133 -0.003482 -0.003106 -P 1.55607 1.55607 10.32855 -0.00086 -0.00086 0.004832 -P 1.47831 10.2521 1.47076 0.002237 0.004397 -0.004163 -P 10.2521 1.47831 1.47076 0.004397 0.002237 -0.004163 -P 1.50799 7.30071 4.35547 -0.000131 0.006645 -0.00047 -P 1.4587 4.39917 7.31801 0.001258 -0.003175 -0.003372 -P 7.30071 1.50799 4.35547 0.006645 -0.000131 -0.00047 -P 4.39917 1.4587 7.31801 -0.003175 0.001258 -0.003372 -P 7.3143 4.37892 1.47114 -0.004919 0.001959 -0.006104 -P 4.37892 7.3143 1.47114 0.001959 -0.004919 -0.006104 -P 10.26615 4.34955 4.35687 -0.008423 -0.000312 -0.003275 -P 4.34955 10.26615 4.35687 -0.000312 -0.008423 -0.003275 -P 4.30677 4.30677 10.3296 0.000332 0.000332 0.001417 -P 1.46394 1.46394 4.39566 -0.003852 -0.003852 0.001147 -P 1.46208 4.39728 1.48907 -0.003 -0.000997 0.005544 -P 4.39728 1.46208 1.48907 -0.000997 -0.003 0.005544 -P 4.39292 4.39292 4.39689 0.003694 0.003694 0.001456 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51480474 stress="2.56159 2.78212 0.01596 2.78212 2.56159 0.01596 0.01596 0.01596 3.18488" pbc="T T T" -In 9.81786 9.81786 7.96961 0.007024 0.007024 -0.001075 -In 7.75138 7.75138 7.96864 -0.008309 -0.008309 0.00274 -In 0.12905 0.12905 8.90235 -0.007679 -0.007679 0.00474 -In 0.02825 8.77377 0.03311 0.004287 -0.013964 0.000225 -In 8.77377 0.02825 0.03311 -0.013964 0.004287 0.000225 -In 0.07964 8.79404 5.78252 -0.00374 0.006053 -0.002277 -In 0.00687 5.84934 8.80555 0.006947 -0.000215 0.00304 -In 8.79404 0.07964 5.78252 0.006053 -0.00374 -0.002277 -In 8.79257 5.82896 0.03208 0.008487 -0.000223 0.002958 -In 5.84934 0.00687 8.80555 -0.000215 0.006947 0.00304 -In 5.82896 8.79257 0.03208 -0.000223 0.008487 0.002958 -In 8.77075 5.77762 5.782 -0.006631 -0.006272 -0.002228 -In 5.77762 8.77075 5.782 -0.006272 -0.006631 -0.002228 -In 5.7321 5.7321 8.89923 0.00714 0.00714 0.004611 -In 2.92774 8.78459 8.76654 0.002057 -0.005463 0.002863 -In 8.78459 2.92774 8.76654 -0.005463 0.002057 0.002863 -In 8.78155 8.78155 2.90353 0.002899 0.002899 -0.000862 -In 2.95864 11.69906 0.02631 0.009923 0.010053 0.007763 -In 11.69906 2.95864 0.02631 0.010053 0.009923 0.007763 -In 0.00779 0.00779 2.91282 0.000591 0.000591 0.00603 -In 2.92545 0.00673 5.86271 0.004715 0.000801 -0.004518 -In 0.00673 2.92545 5.86271 0.000801 0.004715 -0.004518 -In 2.89792 5.86897 0.02514 -0.001774 -0.012275 0.003293 -In 1.0e-5 5.8576 2.92974 -0.001129 0.003246 0.010914 -In 5.86897 2.89792 0.02514 -0.012275 -0.001774 0.003293 -In 5.8576 1.0e-5 2.92974 0.003246 -0.001129 0.010914 -In 2.9301 5.85157 5.86163 0.002348 0.005457 0.000974 -In 5.85157 2.9301 5.86163 0.005457 0.002348 0.000974 -In 5.84826 5.84826 2.91303 0.000318 0.000318 -0.003473 -In 2.93194 2.93194 8.74765 -0.004609 -0.004609 -0.00158 -In 2.92902 8.78416 2.90058 -0.000172 -0.001637 -0.002886 -In 8.78416 2.92902 2.90058 -0.001637 -0.000172 -0.002886 -In 2.92877 2.92877 2.94147 0.001118 0.001118 0.004164 -P 10.34897 10.34897 10.38192 -0.000929 -0.000929 -0.012266 -P 10.323 7.24053 7.21096 0.013648 -0.005772 -0.00516 -P 7.24053 10.323 7.21096 -0.005772 0.013648 -0.00516 -P 7.2198 7.2198 10.37997 -0.002761 -0.002761 -0.006197 -P 1.46048 10.27839 7.34652 0.000629 -0.002137 0.000432 -P 1.46721 7.32842 10.24593 -0.000398 -0.003624 -0.002402 -P 10.27839 1.46048 7.34652 -0.002137 0.000629 0.000432 -P 10.25349 7.31216 1.46693 0.001335 -0.008117 -0.00139 -P 7.32842 1.46721 10.24593 -0.003624 -0.000398 -0.002402 -P 7.31216 10.25349 1.46693 -0.008117 0.001335 -0.00139 -P 10.24904 10.24904 4.3624 0.00357 0.00357 -0.010104 -P 10.23853 4.3886 10.24704 0.000409 -0.000497 0.000156 -P 4.3886 10.23853 10.24704 -0.000497 0.000409 0.000156 -P 7.31471 7.31471 4.36254 -0.004326 -0.004326 -0.011912 -P 7.28917 4.39462 7.34656 -0.005393 0.000915 -0.002914 -P 4.39462 7.28917 7.34656 0.000915 -0.005393 -0.002914 -P 1.55559 1.55559 10.3287 0.00276 0.00276 0.003713 -P 1.47808 10.25233 1.47015 0.00579 0.002543 -0.002039 -P 10.25233 1.47808 1.47015 0.002543 0.00579 -0.002039 -P 1.50771 7.30161 4.35551 0.002437 0.003635 0.000574 -P 1.45869 4.3989 7.31818 0.002836 -0.001874 -0.004166 -P 7.30161 1.50771 4.35551 0.003635 0.002437 0.000574 -P 4.3989 1.45869 7.31818 -0.001874 0.002836 -0.004166 -P 7.31424 4.37859 1.47022 -0.004498 0.004932 -0.000679 -P 4.37859 7.31424 1.47022 0.004932 -0.004498 -0.000679 -P 10.26544 4.34955 4.3568 -0.006633 0.000227 -0.000961 -P 4.34955 10.26544 4.3568 0.000227 -0.006633 -0.000961 -P 4.30672 4.30672 10.32907 -0.001387 -0.001387 0.010403 -P 1.46351 1.46351 4.39612 -0.001823 -0.001823 -0.000855 -P 1.46162 4.39799 1.48969 -0.000436 -0.007516 0.005223 -P 4.39799 1.46162 1.48969 -0.007516 -0.000436 0.005223 -P 4.39328 4.39328 4.39745 0.003083 0.003083 -0.001659 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51513453 stress="2.54531 2.84715 0.0304 2.84715 2.54531 0.0304 0.0304 0.0304 3.19505" pbc="T T T" -In 9.8185 9.8185 7.96906 -0.003293 -0.003293 -0.004306 -In 7.75091 7.75091 7.9683 0.000304 0.000304 -0.000853 -In 0.1283 0.1283 8.90241 0.0003 0.0003 0.007354 -In 0.02885 8.77233 0.03308 -0.001175 -0.001577 -0.00174 -In 8.77233 0.02885 0.03308 -0.001577 -0.001175 -0.00174 -In 0.07908 8.79484 5.78249 -0.001635 0.004257 -0.00307 -In 0.0078 5.84916 8.80567 0.001973 -0.002771 0.001444 -In 8.79484 0.07908 5.78249 0.004257 -0.001635 -0.00307 -In 8.79336 5.82895 0.0323 0.00256 -0.000901 -0.002707 -In 5.84916 0.0078 8.80567 -0.002771 0.001973 0.001444 -In 5.82895 8.79336 0.0323 -0.000901 0.00256 -0.002707 -In 8.76999 5.77751 5.78198 -0.004016 -0.000444 -0.001662 -In 5.77751 8.76999 5.78198 -0.000444 -0.004016 -0.001662 -In 5.73256 5.73256 8.89999 0.000948 0.000948 0.004376 -In 2.92784 8.78393 8.76674 0.002422 -0.002215 0.000969 -In 8.78393 2.92784 8.76674 -0.002215 0.002422 0.000969 -In 8.78176 8.78176 2.90304 0.001802 0.001802 -0.00292 -In 2.95968 11.70003 0.027 0.00449 0.003951 0.000925 -In 11.70003 2.95968 0.027 0.003951 0.00449 0.000925 -In 0.00785 0.00785 2.91268 0.002505 0.002505 -0.000114 -In 2.92628 0.00664 5.8625 -0.000508 -0.002344 -0.005271 -In 0.00664 2.92628 5.8625 -0.002344 -0.000508 -0.005271 -In 2.89769 5.8676 0.0256 -0.002564 -0.006081 0.00335 -In -0.00026 5.85814 2.93151 0.001144 -0.000939 0.00552 -In 5.8676 2.89769 0.0256 -0.006081 -0.002564 0.00335 -In 5.85814 -0.00026 2.93151 -0.000939 0.001144 0.00552 -In 2.92975 5.85231 5.86186 0.003642 0.000413 -0.003247 -In 5.85231 2.92975 5.86186 0.000413 0.003642 -0.003247 -In 5.84846 5.84846 2.91204 -0.002928 -0.002928 -0.000278 -In 2.9315 2.9315 8.74784 -0.002881 -0.002881 -7.3e-5 -In 2.92898 8.78406 2.89975 0.000528 -0.002722 -0.005431 -In 8.78406 2.92898 2.89975 -0.002722 0.000528 -0.005431 -In 2.92886 2.92886 2.94223 0.000733 0.000733 0.006314 -P 10.34821 10.34821 10.38117 -0.001873 -0.001873 0.003475 -P 10.32409 7.24001 7.21075 0.005513 -0.00404 -0.00631 -P 7.24001 10.32409 7.21075 -0.00404 0.005513 -0.00631 -P 7.22005 7.22005 10.37966 -0.000295 -0.000295 0.002865 -P 1.46081 10.27815 7.34637 0.002114 4.0e-5 0.002233 -P 1.46752 7.32776 10.24605 0.004151 -0.005374 -0.001271 -P 10.27815 1.46081 7.34637 4.0e-5 0.002114 0.002233 -P 10.25383 7.31143 1.46712 0.001154 -0.002714 0.000656 -P 7.32776 1.46752 10.24605 -0.005374 0.004151 -0.001271 -P 7.31143 10.25383 1.46712 -0.002714 0.001154 0.000656 -P 10.24937 10.24937 4.36116 0.000307 0.000307 -0.005384 -P 10.23871 4.38848 10.24689 0.002193 -0.000381 0.000276 -P 4.38848 10.23871 10.24689 -0.000381 0.002193 0.000276 -P 7.31453 7.31453 4.36126 -0.001581 -0.001581 -0.005686 -P 7.28873 4.39481 7.34637 -0.003743 0.000473 0.002791 -P 4.39481 7.28873 7.34637 0.000473 -0.003743 0.002791 -P 1.55544 1.55544 10.32915 -0.000289 -0.000289 0.000219 -P 1.47841 10.25274 1.46949 0.002316 -0.000278 -0.001922 -P 10.25274 1.47841 1.46949 -0.000278 0.002316 -0.001922 -P 1.5077 7.30264 4.3556 0.003 0.002045 0.002757 -P 1.45892 4.39852 7.31794 0.003776 0.001697 -0.003015 -P 7.30264 1.5077 4.3556 0.002045 0.003 0.002757 -P 4.39852 1.45892 7.31794 0.001697 0.003776 -0.003015 -P 7.31379 4.37876 1.46943 -0.001144 0.001369 0.000106 -P 4.37876 7.31379 1.46943 0.001369 -0.001144 0.000106 -P 10.26428 4.34957 4.35667 -0.002444 -0.000656 0.000834 -P 4.34957 10.26428 4.35667 -0.000656 -0.002444 0.000834 -P 4.30656 4.30656 10.32957 -0.001893 -0.001893 0.000592 -P 1.46302 1.46302 4.39641 0.002228 0.002228 -0.000417 -P 1.46123 4.39788 1.49064 0.001497 -0.00168 0.012124 -P 4.39788 1.46123 1.49064 -0.00168 0.001497 0.012124 -P 4.39384 4.39384 4.39775 0.001534 0.001534 -0.001842 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51520252 stress="2.53382 2.89175 0.04047 2.89175 2.53382 0.04047 0.04047 0.04047 3.2013" pbc="T T T" -In 9.81893 9.81893 7.96869 -0.010021 -0.010021 -0.007002 -In 7.75058 7.75058 7.96806 0.00603 0.00603 -0.003706 -In 0.12778 0.12778 8.90245 0.005378 0.005378 0.009002 -In 0.02927 8.77134 0.03305 -0.004618 0.00628 -0.003096 -In 8.77134 0.02927 0.03305 0.00628 -0.004618 -0.003096 -In 0.07869 8.7954 5.78247 -0.000503 0.003521 -0.003646 -In 0.00844 5.84903 8.80576 -0.000883 -0.004693 0.00033 -In 8.7954 0.07869 5.78247 0.003521 -0.000503 -0.003646 -In 8.79391 5.82893 0.03245 -0.0012 -0.001365 -0.006567 -In 5.84903 0.00844 8.80576 -0.004693 -0.000883 0.00033 -In 5.82893 8.79391 0.03245 -0.001365 -0.0012 -0.006567 -In 8.76946 5.77744 5.78196 -0.002725 0.003597 -0.001275 -In 5.77744 8.76946 5.78196 0.003597 -0.002725 -0.001275 -In 5.73288 5.73288 8.90051 -0.003184 -0.003184 0.004673 -In 2.92792 8.78348 8.76688 0.002727 -0.000388 -0.000268 -In 8.78348 2.92792 8.76688 -0.000388 0.002727 -0.000268 -In 8.7819 8.7819 2.9027 0.001158 0.001158 -0.00482 -In 2.9604 11.7007 0.02747 0.001176 0.000116 -0.00353 -In 11.7007 2.9604 0.02747 0.000116 0.001176 -0.00353 -In 0.0079 0.0079 2.91258 0.003848 0.003848 -0.004658 -In 2.92685 0.00658 5.86236 -0.003729 -0.004607 -0.005815 -In 0.00658 2.92685 5.86236 -0.004607 -0.003729 -0.005815 -In 2.89754 5.86665 0.02591 -0.003256 -0.002477 0.003634 -In -0.00046 5.85852 2.93274 0.002501 -0.003514 0.00269 -In 5.86665 2.89754 0.02591 -0.002477 -0.003256 0.003634 -In 5.85852 -0.00046 2.93274 -0.003514 0.002501 0.00269 -In 2.92951 5.85282 5.86202 0.004272 -0.002739 -0.006045 -In 5.85282 2.92951 5.86202 -0.002739 0.004272 -0.006045 -In 5.84859 5.84859 2.91136 -0.005022 -0.005022 0.001257 -In 2.9312 2.9312 8.74797 -0.001934 -0.001934 0.001139 -In 2.92896 8.784 2.89918 0.000994 -0.003499 -0.007637 -In 8.784 2.92896 2.89918 -0.003499 0.000994 -0.007637 -In 2.92892 2.92892 2.94276 0.000494 0.000494 0.008252 -P 10.34769 10.34769 10.38065 -0.002532 -0.002532 0.014243 -P 10.32484 7.23965 7.21061 -5.8e-5 -0.002843 -0.007125 -P 7.23965 10.32484 7.21061 -0.002843 -5.8e-5 -0.007125 -P 7.22021 7.22021 10.37945 0.001413 0.001413 0.00906 -P 1.46104 10.27799 7.34627 0.003115 0.001533 0.003452 -P 1.46773 7.3273 10.24613 0.007281 -0.006598 -0.000519 -P 10.27799 1.46104 7.34627 0.001533 0.003115 0.003452 -P 10.25407 7.31093 1.46725 0.00104 0.001 0.002024 -P 7.3273 1.46773 10.24613 -0.006598 0.007281 -0.000519 -P 7.31093 10.25407 1.46725 0.001 0.00104 0.002024 -P 10.24961 10.24961 4.3603 -0.001946 -0.001946 -0.002153 -P 10.23883 4.38839 10.24678 0.003428 -0.000291 0.00033 -P 4.38839 10.23883 10.24678 -0.000291 0.003428 0.00033 -P 7.31441 7.31441 4.36038 0.0003 0.0003 -0.001424 -P 7.28842 4.39494 7.34624 -0.00262 0.000178 0.006689 -P 4.39494 7.28842 7.34624 0.000178 -0.00262 0.006689 -P 1.55535 1.55535 10.32946 -0.002395 -0.002395 -0.002195 -P 1.47863 10.25302 1.46904 -6.5e-5 -0.002225 -0.001866 -P 10.25302 1.47863 1.46904 -0.002225 -6.5e-5 -0.001866 -P 1.5077 7.30335 4.35565 0.003401 0.000981 0.004227 -P 1.45909 4.39826 7.31778 0.004437 0.004132 -0.002251 -P 7.30335 1.5077 4.35565 0.000981 0.003401 0.004227 -P 4.39826 1.45909 7.31778 0.004132 0.004437 -0.002251 -P 7.31348 4.37888 1.46888 0.001162 -0.001096 0.000616 -P 4.37888 7.31348 1.46888 -0.001096 0.001162 0.000616 -P 10.26349 4.34959 4.35657 0.000414 -0.001279 0.00205 -P 4.34959 10.26349 4.35657 -0.001279 0.000414 0.00205 -P 4.30645 4.30645 10.32992 -0.002258 -0.002258 -0.006192 -P 1.46268 1.46268 4.3966 0.004998 0.004998 -0.000115 -P 1.46096 4.39781 1.49129 0.002833 0.002338 0.016905 -P 4.39781 1.46096 1.49129 0.002338 0.002833 0.016905 -P 4.39423 4.39423 4.39795 0.000484 0.000484 -0.001976 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51543428 stress="2.53883 2.84978 0.0224 2.84978 2.53883 0.0224 0.0224 0.0224 3.17461" pbc="T T T" -In 9.81848 9.81848 7.96754 -0.005522 -0.005522 0.003931 -In 7.75078 7.75078 7.96741 0.004067 0.004067 0.002657 -In 0.12768 0.12768 8.90339 -0.002741 -0.002741 0.00183 -In 0.02932 8.77075 0.03271 -0.001523 0.004675 -0.002499 -In 8.77075 0.02932 0.03271 0.004675 -0.001523 -0.002499 -In 0.07817 8.79642 5.78208 0.003656 0.002128 -0.000646 -In 0.00912 5.84842 8.80589 -0.002181 -0.002047 -0.004193 -In 8.79642 0.07817 5.78208 0.002128 0.003656 -0.000646 -In 8.79445 5.82878 0.03199 -0.002285 -0.000802 -0.002705 -In 5.84842 0.00912 8.80589 -0.002047 -0.002181 -0.004193 -In 5.82878 8.79445 0.03199 -0.000802 -0.002285 -0.002705 -In 8.76856 5.7777 5.78182 -0.001633 0.002554 4.9e-5 -In 5.7777 8.76856 5.78182 0.002554 -0.001633 4.9e-5 -In 5.73295 5.73295 8.9016 -0.001427 -0.001427 0.003126 -In 2.92827 8.78289 8.76702 0.001412 0.001988 -0.000938 -In 8.78289 2.92827 8.76702 0.001988 0.001412 -0.000938 -In 8.78219 8.78219 2.90182 -0.001849 -0.001849 -0.004601 -In 2.96138 11.70151 0.0277 -0.001886 -0.00078 -0.000121 -In 11.70151 2.96138 0.0277 -0.00078 -0.001886 -0.000121 -In 0.00833 0.00833 2.91201 0.003883 0.003883 -0.00634 -In 2.92717 0.00606 5.86162 -0.003432 -0.00159 0.001095 -In 0.00606 2.92717 5.86162 -0.00159 -0.003432 0.001095 -In 2.89703 5.86526 0.02665 2.0e-6 -0.000407 0.004235 -In -0.00044 5.85863 2.93449 -2.4e-5 0.00022 0.002149 -In 5.86526 2.89703 0.02665 -0.000407 2.0e-6 0.004235 -In 5.85863 -0.00044 2.93449 0.00022 -2.4e-5 0.002149 -In 2.92964 5.85318 5.86161 0.005167 -0.002834 -0.003121 -In 5.85318 2.92964 5.86161 -0.002834 0.005167 -0.003121 -In 5.84826 5.84826 2.91066 -0.00249 -0.00249 0.001314 -In 2.93065 2.93065 8.74824 -0.000332 -0.000332 -0.00341 -In 2.92902 8.78357 2.89774 0.00052 -0.000488 -0.001945 -In 8.78357 2.92902 2.89774 -0.000488 0.00052 -0.001945 -In 2.92905 2.92905 2.9442 0.000987 0.000987 0.007095 -P 10.34681 10.34681 10.38143 -0.001225 -0.001225 -0.001937 -P 10.32574 7.23894 7.20974 -0.00239 -0.00249 -0.004301 -P 7.23894 10.32574 7.20974 -0.00249 -0.00239 -0.004301 -P 7.22055 7.22055 10.38008 0.00178 0.00178 -0.000862 -P 1.46162 10.27794 7.34649 -0.000685 0.002977 0.004958 -P 1.4687 7.32609 10.24617 0.001493 -0.000685 0.002043 -P 10.27794 1.46162 7.34649 0.002977 -0.000685 0.004958 -P 10.25445 7.31042 1.46761 0.002313 0.000396 0.000689 -P 7.32609 1.4687 10.24617 -0.000685 0.001493 0.002043 -P 7.31042 10.25445 1.46761 0.000396 0.002313 0.000689 -P 10.2497 10.2497 4.35906 -0.000111 -0.000111 -0.001057 -P 10.23932 4.38826 10.24669 0.001712 -0.000439 -0.000614 -P 4.38826 10.23932 10.24669 -0.000439 0.001712 -0.000614 -P 7.31429 7.31429 4.35918 0.001414 0.001414 0.000104 -P 7.28779 4.39511 7.34674 -0.000602 0.002449 0.004472 -P 4.39511 7.28779 7.34674 0.002449 -0.000602 0.004472 -P 1.55499 1.55499 10.32961 0.00231 0.00231 0.003154 -P 1.4789 10.25314 1.4683 -0.001176 -0.001621 -0.002532 -P 10.25314 1.4789 1.4683 -0.001621 -0.001176 -0.002532 -P 1.50802 7.30431 4.35614 0.002508 0.000406 0.001613 -P 1.45972 4.39835 7.31736 0.000225 0.000112 -0.003974 -P 7.30431 1.50802 4.35614 0.000406 0.002508 0.001613 -P 4.39835 1.45972 7.31736 0.000112 0.000225 -0.003974 -P 7.31323 4.37892 1.46828 0.000267 -0.000146 -0.002828 -P 4.37892 7.31323 1.46828 -0.000146 0.000267 -0.002828 -P 10.26257 4.34948 4.35665 -0.001761 -0.00162 -0.00032 -P 4.34948 10.26257 4.35665 -0.00162 -0.001761 -0.00032 -P 4.30609 4.30609 10.32972 -0.004011 -0.004011 -0.00163 -P 1.46276 1.46276 4.39683 0.00224 0.00224 0.00064 -P 1.46091 4.39795 1.49375 0.002388 -0.000176 0.007726 -P 4.39795 1.46091 1.49375 -0.000176 0.002388 0.007726 -P 4.39474 4.39474 4.39801 -0.000838 -0.000838 -0.000598 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.5154715 stress="2.54128 2.82845 0.01307 2.82845 2.54128 0.01307 0.01307 0.01307 3.16044" pbc="T T T" -In 9.81824 9.81824 7.96693 -0.00323 -0.00323 0.009146 -In 7.75089 7.75089 7.96706 0.003072 0.003072 0.005648 -In 0.12763 0.12763 8.90389 -0.007198 -0.007198 -0.001382 -In 0.02935 8.77044 0.03253 0.000233 0.003248 -0.002383 -In 8.77044 0.02935 0.03253 0.003248 0.000233 -0.002383 -In 0.0779 8.79696 5.78188 0.005665 0.0018 0.000825 -In 0.00949 5.84809 8.80596 -0.002354 -0.001024 -0.006517 -In 8.79696 0.0779 5.78188 0.0018 0.005665 0.000825 -In 8.79474 5.82871 0.03175 -0.002386 -0.000627 -0.000888 -In 5.84809 0.00949 8.80596 -0.001024 -0.002354 -0.006517 -In 5.82871 8.79474 0.03175 -0.000627 -0.002386 -0.000888 -In 8.76807 5.77784 5.78175 -0.001553 0.002058 0.000673 -In 5.77784 8.76807 5.78175 0.002058 -0.001553 0.000673 -In 5.73298 5.73298 8.90218 -0.000433 -0.000433 0.002911 -In 2.92846 8.78257 8.7671 0.000932 0.002822 -0.001142 -In 8.78257 2.92846 8.7671 0.002822 0.000932 -0.001142 -In 8.78234 8.78234 2.90134 -0.003261 -0.003261 -0.005038 -In 2.9619 11.70195 0.02782 -0.002903 -0.000743 0.001954 -In 11.70195 2.9619 0.02782 -0.000743 -0.002903 0.001954 -In 0.00856 0.00856 2.9117 0.004162 0.004162 -0.007582 -In 2.92735 0.00577 5.86122 -0.003021 -0.000285 0.004365 -In 0.00577 2.92735 5.86122 -0.000285 -0.003021 0.004365 -In 2.89676 5.86451 0.02704 0.001529 5.6e-5 0.004914 -In -0.00043 5.85869 2.93542 -0.001406 0.002311 0.002589 -In 5.86451 2.89676 0.02704 5.6e-5 0.001529 0.004914 -In 5.85869 -0.00043 2.93542 0.002311 -0.001406 0.002589 -In 2.92971 5.85336 5.8614 0.005674 -0.002645 -0.001669 -In 5.85336 2.92971 5.8614 -0.002645 0.005674 -0.001669 -In 5.84809 5.84809 2.91029 -0.001272 -0.001272 0.000881 -In 2.93035 2.93035 8.74839 0.000295 0.000295 -0.005766 -In 2.92906 8.78334 2.89697 0.000298 0.000918 0.000465 -In 8.78334 2.92906 2.89697 0.000918 0.000298 0.000465 -In 2.92911 2.92911 2.94497 0.001316 0.001316 0.007317 -P 10.34634 10.34634 10.38184 -0.000543 -0.000543 -0.01047 -P 10.32622 7.23856 7.20928 -0.003631 -0.002304 -0.002793 -P 7.23856 10.32622 7.20928 -0.002304 -0.003631 -0.002793 -P 7.22074 7.22074 10.38042 0.001974 0.001974 -0.006093 -P 1.46193 10.27791 7.34661 -0.002699 0.003741 0.005773 -P 1.46922 7.32545 10.24619 -0.001587 0.002463 0.003425 -P 10.27791 1.46193 7.34661 0.003741 -0.002699 0.005773 -P 10.25466 7.31015 1.4678 0.002994 7.9e-5 -0.0 -P 7.32545 1.46922 10.24619 0.002463 -0.001587 0.003425 -P 7.31015 10.25466 1.4678 7.9e-5 0.002994 -0.0 -P 10.24974 10.24974 4.35839 0.000869 0.000869 -0.000463 -P 10.23958 4.38819 10.24665 0.000805 -0.000513 -0.001112 -P 4.38819 10.23958 10.24665 -0.000513 0.000805 -0.001112 -P 7.31423 7.31423 4.35853 0.00201 0.00201 0.000939 -P 7.28745 4.3952 7.34701 0.000462 0.00367 0.003323 -P 4.3952 7.28745 7.34701 0.00367 0.000462 0.003323 -P 1.55481 1.55481 10.32969 0.004803 0.004803 0.006005 -P 1.47904 10.25321 1.46791 -0.001768 -0.001296 -0.002888 -P 10.25321 1.47904 1.46791 -0.001296 -0.001768 -0.002888 -P 1.5082 7.30482 4.35639 0.002038 0.000122 0.000246 -P 1.46006 4.3984 7.31713 -0.00201 -0.00203 -0.004875 -P 7.30482 1.5082 4.35639 0.000122 0.002038 0.000246 -P 4.3984 1.46006 7.31713 -0.00203 -0.00201 -0.004875 -P 7.31309 4.37894 1.46796 -0.000215 0.000338 -0.004659 -P 4.37894 7.31309 1.46796 0.000338 -0.000215 -0.004659 -P 10.26208 4.34942 4.3567 -0.002941 -0.001803 -0.001562 -P 4.34942 10.26208 4.3567 -0.001803 -0.002941 -0.001562 -P 4.3059 4.3059 10.32962 -0.004955 -0.004955 0.000797 -P 1.4628 1.4628 4.39695 0.000766 0.000766 0.001075 -P 1.46088 4.39803 1.49506 0.002146 -0.001497 0.00289 -P 4.39803 1.46088 1.49506 -0.001497 0.002146 0.00289 -P 4.39501 4.39501 4.39803 -0.001535 -0.001535 0.000168 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51560446 stress="2.53572 2.81925 0.00922 2.81925 2.53572 0.00922 0.00922 0.00922 3.16973" pbc="T T T" -In 9.81765 9.81765 7.96734 -0.002991 -0.002991 -0.000786 -In 7.75132 7.75132 7.96734 0.000588 0.000588 0.002325 -In 0.1268 0.1268 8.90421 0.003976 0.003976 0.005528 -In 0.0294 8.7705 0.0321 -0.001264 0.000809 -0.002486 -In 8.7705 0.0294 0.0321 0.000809 -0.001264 -0.002486 -In 0.07825 8.79768 5.78177 0.002368 0.002321 0.003246 -In 0.00958 5.84767 8.80531 0.000165 0.002414 -0.003222 -In 8.79768 0.07825 5.78177 0.002321 0.002368 0.003246 -In 8.79476 5.82856 0.03141 0.001416 0.001882 -0.000606 -In 5.84767 0.00958 8.80531 0.002414 0.000165 -0.003222 -In 5.82856 8.79476 0.03141 0.001882 0.001416 -0.000606 -In 8.76744 5.7782 5.78175 -0.001372 -0.001353 -0.000629 -In 5.7782 8.76744 5.78175 -0.001353 -0.001372 -0.000629 -In 5.73297 5.73297 8.90306 -0.002119 -0.002119 0.004611 -In 2.92875 8.78258 8.76705 -0.001269 0.000968 0.001328 -In 8.78258 2.92875 8.76705 0.000968 -0.001269 0.001328 -In 8.78213 8.78213 2.90034 -0.000406 -0.000406 -0.001873 -In 2.96209 11.70229 0.02814 0.000162 0.000406 0.003041 -In 11.70229 2.96209 0.02814 0.000406 0.000162 0.003041 -In 0.00924 0.00924 2.91058 0.000804 0.000804 -0.001668 -In 2.92718 0.00547 5.86132 -0.002411 -0.001748 0.002301 -In 0.00547 2.92718 5.86132 -0.001748 -0.002411 0.002301 -In 2.89667 5.86381 0.02796 -0.000996 -0.000838 -9.0e-6 -In -0.00058 5.859 2.9366 -0.000262 0.000664 0.001364 -In 5.86381 2.89667 0.02796 -0.000838 -0.000996 -9.0e-6 -In 5.859 -0.00058 2.9366 0.000664 -0.000262 0.001364 -In 2.93039 5.85325 5.86101 0.00308 0.001451 0.003264 -In 5.85325 2.93039 5.86101 0.001451 0.00308 0.003264 -In 5.84778 5.84778 2.91003 0.002126 0.002126 -0.000262 -In 2.9301 2.9301 8.7479 -0.001095 -0.001095 -0.006012 -In 2.92913 8.78322 2.89629 -0.000615 0.000337 -0.000458 -In 8.78322 2.92913 2.89629 0.000337 -0.000615 -0.000458 -In 2.92932 2.92932 2.9465 -0.000743 -0.000743 0.001729 -P 10.34583 10.34583 10.3811 -0.001973 -0.001973 0.000657 -P 10.32629 7.23794 7.20853 -0.000888 0.002874 -0.00156 -P 7.23794 10.32629 7.20853 0.002874 -0.000888 -0.00156 -P 7.22112 7.22112 10.38009 0.001453 0.001453 -0.001868 -P 1.46193 10.27829 7.34735 -0.002381 0.000282 0.002324 -P 1.46954 7.3251 10.24659 -0.002858 0.000473 -0.001271 -P 10.27829 1.46193 7.34735 0.000282 -0.002381 0.002324 -P 10.25518 7.3099 1.46798 0.000513 -0.000179 -0.00414 -P 7.3251 1.46954 10.24659 0.000473 -0.002858 -0.001271 -P 7.3099 10.25518 1.46798 -0.000179 0.000513 -0.00414 -P 10.24988 10.24988 4.35771 0.002516 0.002516 -0.002631 -P 10.23991 4.38807 10.24648 0.000986 0.000374 0.000337 -P 4.38807 10.23991 10.24648 0.000374 0.000986 0.000337 -P 7.31438 7.31438 4.35802 -0.000929 -0.000929 -0.000658 -P 7.28718 4.39569 7.34762 0.000361 0.001765 -0.000491 -P 4.39569 7.28718 7.34762 0.001765 0.000361 -0.000491 -P 1.55515 1.55515 10.33043 -0.002032 -0.002032 -0.00381 -P 1.47899 10.25313 1.46722 -4.4e-5 -0.001103 -0.000934 -P 10.25313 1.47899 1.46722 -0.001103 -4.4e-5 -0.000934 -P 1.50859 7.30532 4.35667 0.002676 -0.001356 0.000293 -P 1.46017 4.39823 7.31639 -0.000736 -0.000583 -0.00384 -P 7.30532 1.50859 4.35667 -0.001356 0.002676 0.000293 -P 4.39823 1.46017 7.31639 -0.000583 -0.000736 -0.00384 -P 7.31294 4.37899 1.46715 2.9e-5 0.001647 0.000611 -P 4.37899 7.31294 1.46715 0.001647 2.9e-5 0.000611 -P 10.26129 4.34917 4.35657 -0.000829 -0.000853 0.002036 -P 4.34917 10.26129 4.35657 -0.000853 -0.000829 0.002036 -P 4.30518 4.30518 10.32961 -0.001417 -0.001417 0.002427 -P 1.46292 1.46292 4.39718 -0.002381 -0.002381 0.001899 -P 1.46109 4.39794 1.49663 -0.001673 -0.001584 -0.00014 -P 4.39794 1.46109 1.49663 -0.001584 -0.001673 -0.00014 -P 4.39511 4.39511 4.39808 0.001395 0.001395 -0.000325 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51561188 stress="2.5339 2.81614 0.00772 2.81614 2.5339 0.00772 0.00772 0.00772 3.1733" pbc="T T T" -In 9.81744 9.81744 7.96749 -0.002682 -0.002682 -0.004693 -In 7.75148 7.75148 7.96744 -0.000537 -0.000537 0.00089 -In 0.1265 0.1265 8.90433 0.008327 0.008327 0.007963 -In 0.02941 8.77052 0.03195 -0.001827 -0.000163 -0.002351 -In 8.77052 0.02941 0.03195 -0.000163 -0.001827 -0.002351 -In 0.07838 8.79794 5.78173 0.000991 0.002322 0.004132 -In 0.00962 5.84751 8.80508 0.001089 0.003816 -0.001753 -In 8.79794 0.07838 5.78173 0.002322 0.000991 0.004132 -In 8.79477 5.82851 0.03129 0.002849 0.002871 -0.000362 -In 5.84751 0.00962 8.80508 0.003816 0.001089 -0.001753 -In 5.82851 8.79477 0.03129 0.002871 0.002849 -0.000362 -In 8.76721 5.77833 5.78175 -0.001128 -0.002728 -0.001103 -In 5.77833 8.76721 5.78175 -0.002728 -0.001128 -0.001103 -In 5.73297 5.73297 8.90338 -0.002739 -0.002739 0.004974 -In 2.92885 8.78258 8.76703 -0.002234 0.000228 0.002292 -In 8.78258 2.92885 8.76703 0.000228 -0.002234 0.002292 -In 8.78205 8.78205 2.89998 0.00073 0.00073 -0.00044 -In 2.96215 11.70241 0.02826 0.001257 0.000706 0.00327 -In 11.70241 2.96215 0.02826 0.000706 0.001257 0.00327 -In 0.00948 0.00948 2.91017 -0.000595 -0.000595 0.000753 -In 2.92712 0.00536 5.86135 -0.002103 -0.002196 0.001462 -In 0.00536 2.92712 5.86135 -0.002196 -0.002103 0.001462 -In 2.89664 5.86355 0.02829 -0.001918 -0.000998 -0.002093 -In -0.00063 5.85911 2.93703 0.000187 -2.1e-5 0.000649 -In 5.86355 2.89664 0.02829 -0.000998 -0.001918 -0.002093 -In 5.85911 -0.00063 2.93703 -2.1e-5 0.000187 0.000649 -In 2.93064 5.85322 5.86087 0.00187 0.003042 0.005211 -In 5.85322 2.93064 5.86087 0.003042 0.00187 0.005211 -In 5.84767 5.84767 2.90993 0.003557 0.003557 -0.000578 -In 2.93001 2.93001 8.74772 -0.001543 -0.001543 -0.005897 -In 2.92915 8.78318 2.89604 -0.000969 0.000139 -0.000623 -In 8.78318 2.92915 2.89604 0.000139 -0.000969 -0.000623 -In 2.92939 2.92939 2.94706 -0.001575 -0.001575 -0.000736 -P 10.34565 10.34565 10.38083 -0.002483 -0.002483 0.004695 -P 10.32631 7.23772 7.20826 0.000101 0.00471 -0.001075 -P 7.23772 10.32631 7.20826 0.00471 0.000101 -0.001075 -P 7.22127 7.22127 10.37996 0.001246 0.001246 -0.000332 -P 1.46193 10.27843 7.34762 -0.002268 -0.000987 0.001026 -P 1.46966 7.32498 10.24673 -0.003333 -0.000195 -0.002969 -P 10.27843 1.46193 7.34762 -0.000987 -0.002268 0.001026 -P 10.25537 7.30981 1.46805 -0.000438 -0.000238 -0.005618 -P 7.32498 1.46966 10.24673 -0.000195 -0.003333 -0.002969 -P 7.30981 10.25537 1.46805 -0.000238 -0.000438 -0.005618 -P 10.24994 10.24994 4.35745 0.003125 0.003125 -0.003362 -P 10.24004 4.38802 10.24642 0.001023 0.000688 0.000841 -P 4.38802 10.24004 10.24642 0.000688 0.001023 0.000841 -P 7.31444 7.31444 4.35783 -0.002017 -0.002017 -0.001198 -P 7.28708 4.39586 7.34785 0.00033 0.001093 -0.0019 -P 4.39586 7.28708 7.34785 0.001093 0.00033 -0.0019 -P 1.55527 1.55527 10.3307 -0.004491 -0.004491 -0.007289 -P 1.47897 10.2531 1.46697 0.000584 -0.000981 -0.000236 -P 10.2531 1.47897 1.46697 -0.000981 0.000584 -0.000236 -P 1.50873 7.3055 4.35677 0.00289 -0.00192 0.000288 -P 1.4602 4.39816 7.31611 -0.000288 -8.9e-5 -0.003446 -P 7.3055 1.50873 4.35677 -0.00192 0.00289 0.000288 -P 4.39816 1.4602 7.31611 -8.9e-5 -0.000288 -0.003446 -P 7.31288 4.37901 1.46685 9.1e-5 0.002095 0.002543 -P 4.37901 7.31288 1.46685 0.002095 9.1e-5 0.002543 -P 10.261 4.34908 4.35653 -3.6e-5 -0.000486 0.003324 -P 4.34908 10.261 4.35653 -0.000486 -3.6e-5 0.003324 -P 4.30492 4.30492 10.32961 -9.3e-5 -9.3e-5 0.003059 -P 1.46297 1.46297 4.39727 -0.003482 -0.003482 0.002188 -P 1.46116 4.39791 1.4972 -0.003021 -0.00159 -0.001266 -P 4.39791 1.46116 1.4972 -0.00159 -0.003021 -0.001266 -P 4.39514 4.39514 4.3981 0.002435 0.002435 -0.000483 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51568762 stress="2.52828 2.84514 0.02104 2.84514 2.52828 0.02104 0.02104 0.02104 3.16724" pbc="T T T" -In 9.8166 9.8166 7.96731 0.004043 0.004043 -0.003879 -In 7.75181 7.75181 7.9678 -0.00465 -0.00465 -0.003762 -In 0.12673 0.12673 8.90556 -0.001018 -0.001018 0.002135 -In 0.02925 8.77055 0.03129 -0.000302 -0.00205 -0.000156 -In 8.77055 0.02925 0.03129 -0.00205 -0.000302 -0.000156 -In 0.07881 8.79885 5.78212 -0.00084 0.000231 -0.001828 -In 0.00983 5.84758 8.8043 0.000303 0.002131 -0.000419 -In 8.79885 0.07881 5.78212 0.000231 -0.00084 -0.001828 -In 8.79512 5.82871 0.03096 0.001813 0.00058 -0.000852 -In 5.84758 0.00983 8.8043 0.002131 0.000303 -0.000419 -In 5.82871 8.79512 0.03096 0.00058 0.001813 -0.000852 -In 8.76651 5.77833 5.78162 0.000164 -0.00113 -0.000949 -In 5.77833 8.76651 5.78162 -0.00113 0.000164 -0.000949 -In 5.73264 5.73264 8.90474 -0.000115 -0.000115 0.001627 -In 2.92884 8.78261 8.76725 -0.000764 -0.001422 0.00236 -In 8.78261 2.92884 8.76725 -0.001422 -0.000764 0.00236 -In 8.78195 8.78195 2.89903 0.002854 0.002854 0.001686 -In 2.96247 11.70279 0.02894 0.000757 0.000199 -0.001268 -In 11.70279 2.96247 0.02894 0.000199 0.000757 -0.001268 -In 0.01002 0.01002 2.90926 -0.002335 -0.002335 0.002082 -In 2.92673 0.00484 5.86161 -0.001383 -0.002941 -0.00087 -In 0.00484 2.92673 5.86161 -0.002941 -0.001383 -0.00087 -In 2.89633 5.8628 0.02886 -0.003309 0.001947 -0.002758 -In -0.00074 5.85938 2.93815 -0.000785 -0.000424 -0.000646 -In 5.8628 2.89633 0.02886 0.001947 -0.003309 -0.002758 -In 5.85938 -0.00074 2.93815 -0.000424 -0.000785 -0.000646 -In 2.93147 5.85347 5.86113 -0.000194 0.002714 0.003208 -In 5.85347 2.93147 5.86113 0.002714 -0.000194 0.003208 -In 5.84781 5.84781 2.90963 0.002502 0.002502 -0.001235 -In 2.9296 2.9296 8.74659 -0.000589 -0.000589 -0.000846 -In 2.9291 8.78309 2.89535 0.000275 -0.00063 0.000352 -In 8.78309 2.9291 2.89535 -0.00063 0.000275 0.000352 -In 2.92939 2.92939 2.94835 -0.002184 -0.002184 -0.002084 -P 10.3449 10.3449 10.38071 -0.000322 -0.000322 -0.000587 -P 10.32638 7.23772 7.20746 0.000516 0.003476 -0.000588 -P 7.23772 10.32638 7.20746 0.003476 0.000516 -0.000588 -P 7.22176 7.22176 10.37962 -0.000635 -0.000635 0.003787 -P 1.46167 10.27866 7.3484 -0.001344 -0.000561 0.00204 -P 1.46956 7.32464 10.24674 -0.000863 -0.001451 -0.00324 -P 10.27866 1.46167 7.3484 -0.000561 -0.001344 0.00204 -P 10.25579 7.30956 1.46756 -0.000194 0.000455 -0.001176 -P 7.32464 1.46956 10.24674 -0.001451 -0.000863 -0.00324 -P 7.30956 10.25579 1.46756 0.000455 -0.000194 -0.001176 -P 10.25043 10.25043 4.35645 0.000666 0.000666 -0.000488 -P 10.24046 4.38799 10.24637 0.001883 0.001484 -0.000178 -P 4.38799 10.24046 10.24637 0.001484 0.001883 -0.000178 -P 7.31435 7.31435 4.35724 3.9e-5 3.9e-5 -0.000347 -P 7.28688 4.39643 7.34818 0.001464 -0.00037 0.002482 -P 4.39643 7.28688 7.34818 -0.00037 0.001464 0.002482 -P 1.55505 1.55505 10.3305 0.002904 0.002904 0.000325 -P 1.47898 10.25292 1.46632 -0.000244 -0.000409 0.000565 -P 10.25292 1.47898 1.46632 -0.000409 -0.000244 0.000565 -P 1.50942 7.30572 4.35705 -0.000429 -0.000105 0.00218 -P 1.46026 4.398 7.31505 -0.000811 0.002287 0.000136 -P 7.30572 1.50942 4.35705 -0.000105 -0.000429 0.00218 -P 4.398 1.46026 7.31505 0.002287 -0.000811 0.000136 -P 7.31275 4.37931 1.46643 0.001116 0.000714 0.001224 -P 4.37931 7.31275 1.46643 0.000714 0.001116 0.001224 -P 10.26029 4.3488 4.3568 0.002312 -0.000404 0.00219 -P 4.3488 10.26029 4.3568 -0.000404 0.002312 0.00219 -P 4.30426 4.30426 10.32995 -0.002596 -0.002596 0.000219 -P 1.46267 1.46267 4.39773 -0.003101 -0.003101 0.001275 -P 1.46099 4.39764 1.49845 -0.002172 0.000405 -0.001768 -P 4.39764 1.46099 1.49845 0.000405 -0.002172 -0.001768 -P 4.39551 4.39551 4.39808 0.00284 0.00284 5.0e-6 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51568713 stress="2.52942 2.84399 0.02049 2.84399 2.52942 0.02049 0.02049 0.02049 3.16857" pbc="T T T" -In 9.81663 9.81663 7.96732 0.003743 0.003743 -0.003956 -In 7.7518 7.7518 7.96779 -0.004453 -0.004453 -0.003549 -In 0.12672 0.12672 8.90552 -0.000764 -0.000764 0.0024 -In 0.02925 8.77055 0.03131 -0.000374 -0.001978 -0.00037 -In 8.77055 0.02925 0.03131 -0.001978 -0.000374 -0.00037 -In 0.0788 8.79883 5.78211 -0.000702 0.0005 -0.001574 -In 0.00982 5.84758 8.80432 0.000354 0.00219 -0.000601 -In 8.79883 0.0788 5.78211 0.0005 -0.000702 -0.001574 -In 8.79511 5.82871 0.03096 0.001914 0.000694 -0.000937 -In 5.84758 0.00982 8.80432 0.00219 0.000354 -0.000601 -In 5.82871 8.79511 0.03096 0.000694 0.001914 -0.000937 -In 8.76653 5.77833 5.78163 -6.4e-5 -0.001175 -0.001 -In 5.77833 8.76653 5.78163 -0.001175 -6.4e-5 -0.001 -In 5.73264 5.73264 8.9047 -0.000254 -0.000254 0.001976 -In 2.92884 8.78261 8.76724 -0.000801 -0.001376 0.00242 -In 8.78261 2.92884 8.76724 -0.001376 -0.000801 0.00242 -In 8.78196 8.78196 2.89906 0.002785 0.002785 0.00155 -In 2.96246 11.70278 0.02892 0.000832 0.000308 -0.001023 -In 11.70278 2.96246 0.02892 0.000308 0.000832 -0.001023 -In 0.01 0.01 2.90929 -0.002168 -0.002168 0.001864 -In 2.92674 0.00485 5.8616 -0.001513 -0.003068 -0.000739 -In 0.00485 2.92674 5.8616 -0.003068 -0.001513 -0.000739 -In 2.89634 5.86282 0.02884 -0.003361 0.001701 -0.002601 -In -0.00074 5.85937 2.93812 -0.000797 -0.000364 -0.000437 -In 5.86282 2.89634 0.02884 0.001701 -0.003361 -0.002601 -In 5.85937 -0.00074 2.93812 -0.000364 -0.000797 -0.000437 -In 2.93145 5.85347 5.86112 4.2e-5 0.002776 0.003331 -In 5.85347 2.93145 5.86112 0.002776 4.2e-5 0.003331 -In 5.8478 5.8478 2.90964 0.002564 0.002564 -0.001312 -In 2.92961 2.92961 8.74662 -0.000706 -0.000706 -0.001228 -In 2.9291 8.78309 2.89537 0.000227 -0.000633 0.000126 -In 8.78309 2.9291 2.89537 -0.000633 0.000227 0.000126 -In 2.92939 2.92939 2.94831 -0.002176 -0.002176 -0.001908 -P 10.34492 10.34492 10.38072 -0.000378 -0.000378 -0.000435 -P 10.32638 7.23772 7.20748 0.000514 0.003509 -0.000585 -P 7.23772 10.32638 7.20748 0.003509 0.000514 -0.000585 -P 7.22175 7.22175 10.37963 -0.000581 -0.000581 0.003671 -P 1.46168 10.27865 7.34838 -0.001368 -0.00058 0.001984 -P 1.46956 7.32465 10.24674 -0.000946 -0.001402 -0.003246 -P 10.27865 1.46168 7.34838 -0.00058 -0.001368 0.001984 -P 10.25578 7.30956 1.46757 -0.000227 0.000446 -0.001305 -P 7.32465 1.46956 10.24674 -0.001402 -0.000946 -0.003246 -P 7.30956 10.25578 1.46757 0.000446 -0.000227 -0.001305 -P 10.25041 10.25041 4.35648 0.000735 0.000735 -0.000536 -P 10.24044 4.38799 10.24637 0.001838 0.001466 -0.00015 -P 4.38799 10.24044 10.24637 0.001466 0.001838 -0.00015 -P 7.31435 7.31435 4.35725 -3.5e-5 -3.5e-5 -0.000363 -P 7.28689 4.39641 7.34817 0.001426 -0.000339 0.002337 -P 4.39641 7.28689 7.34817 -0.000339 0.001426 0.002337 -P 1.55506 1.55506 10.3305 0.002681 0.002681 0.000104 -P 1.47898 10.25292 1.46634 -0.000213 -0.000405 0.000548 -P 10.25292 1.47898 1.46634 -0.000405 -0.000213 0.000548 -P 1.5094 7.30572 4.35704 -0.000346 -0.000165 0.002115 -P 1.46026 4.398 7.31507 -0.000797 0.002214 5.9e-5 -P 7.30572 1.5094 4.35704 -0.000165 -0.000346 0.002115 -P 4.398 1.46026 7.31507 0.002214 -0.000797 5.9e-5 -P 7.31276 4.3793 1.46644 0.001081 0.000746 0.001275 -P 4.3793 7.31276 1.46644 0.000746 0.001081 0.001275 -P 10.26031 4.34881 4.3568 0.002256 -0.000396 0.002217 -P 4.34881 10.26031 4.3568 -0.000396 0.002256 0.002217 -P 4.30428 4.30428 10.32995 -0.002506 -0.002506 0.000307 -P 1.46268 1.46268 4.39772 -0.003104 -0.003104 0.001286 -P 1.461 4.39765 1.49842 -0.00219 0.000345 -0.00178 -P 4.39765 1.461 1.49842 0.000345 -0.00219 -0.00178 -P 4.3955 4.3955 4.39808 0.002819 0.002819 5.0e-6 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.48638156 stress="2.56661 3.06204 0.17414 3.06204 2.56661 0.17414 0.17414 0.17414 3.20435" pbc="T T T" -In 9.81765 9.81765 7.96659 0.007669 0.007669 -0.009978 -In 7.74393 7.74393 7.96594 0.00411 0.00411 0.004436 -In 0.14202 0.14202 8.91095 -0.043694 -0.043694 -0.034219 -In 0.03598 8.77341 0.04213 -0.016412 -0.003636 -0.015481 -In 8.77341 0.03598 0.04213 -0.003636 -0.016412 -0.015481 -In 0.09038 8.7875 5.76827 -0.028467 0.011784 0.059018 -In 0.00991 5.84469 8.80479 -0.008547 0.021262 -0.011591 -In 8.7875 0.09038 5.76827 0.011784 -0.028467 0.059018 -In 8.78847 5.81906 0.04122 -0.008162 0.032064 -0.012118 -In 5.84469 0.00991 8.80479 0.021262 -0.008547 -0.011591 -In 5.81906 8.78847 0.04122 0.032064 -0.008162 -0.012118 -In 8.77376 5.76511 5.76891 -0.02458 0.037937 0.068825 -In 5.76511 8.77376 5.76891 0.037937 -0.02458 0.068825 -In 5.71693 5.71693 8.90801 0.103008 0.103008 -0.084055 -In 2.9295 8.78667 8.7695 -0.013986 -0.024659 -0.033066 -In 8.78667 2.9295 8.7695 -0.024659 -0.013986 -0.033066 -In 8.78087 8.78087 2.9146 -0.001538 -0.001538 -0.06353 -In 2.95529 11.6993 0.03326 -0.01294 -0.008634 -0.028552 -In 11.6993 2.95529 0.03326 -0.008634 -0.01294 -0.028552 -In 0.00688 0.00688 2.92076 0.011858 0.011858 -0.04234 -In 2.92896 0.00824 5.85866 -0.048834 0.024121 0.038798 -In 0.00824 2.92896 5.85866 0.024121 -0.048834 0.038798 -In 2.91509 5.86394 0.01519 -0.127686 0.104451 0.110919 -In 0.00676 5.84923 2.92406 8.2e-5 0.028043 -0.059262 -In 5.86394 2.91509 0.01519 0.104451 -0.127686 0.110919 -In 5.84923 0.00676 2.92406 0.028043 8.2e-5 -0.059262 -In 2.93333 5.84691 5.8574 -0.002954 0.005448 0.02948 -In 5.84691 2.93333 5.8574 0.005448 -0.002954 0.02948 -In 5.84793 5.84793 2.92091 -0.003855 -0.003855 -0.048823 -In 2.95033 2.95033 8.74279 -0.107349 -0.107349 -0.023644 -In 2.93383 8.78049 2.9204 -0.023688 -0.006194 -0.118623 -In 8.78049 2.93383 2.9204 -0.006194 -0.023688 -0.118623 -In 2.92949 2.92949 2.93059 -0.015326 -0.015326 0.012987 -P 10.35515 10.35515 10.38395 0.008138 0.008138 0.003706 -P 10.32921 7.23158 7.19528 -0.014644 0.028112 0.039756 -P 7.23158 10.32921 7.19528 0.028112 -0.014644 0.039756 -P 7.20519 7.20519 10.38441 0.021694 0.021694 -0.002297 -P 1.46263 10.2782 7.34234 -0.022618 0.005812 0.012031 -P 1.47342 7.32311 10.24704 -0.027552 0.021316 0.001995 -P 10.2782 1.46263 7.34234 0.005812 -0.022618 0.012031 -P 10.25171 7.30904 1.47348 0.004119 0.006503 -0.026186 -P 7.32311 1.47342 10.24704 0.021316 -0.027552 0.001995 -P 7.30904 10.25171 1.47348 0.006503 0.004119 -0.026186 -P 10.24915 10.24915 4.36349 0.001959 0.001959 0.029364 -P 10.23941 4.38502 10.25007 0.008185 0.024294 0.012721 -P 4.38502 10.23941 10.25007 0.024294 0.008185 0.012721 -P 7.31169 7.31169 4.36337 0.007524 0.007524 0.027868 -P 7.28433 4.39271 7.34502 0.018368 0.01874 0.007992 -P 4.39271 7.28433 7.34502 0.01874 0.018368 0.007992 -P 1.57567 1.57567 10.32884 -0.075093 -0.075093 0.017337 -P 1.48856 10.24682 1.48944 -0.059559 0.03918 -0.077043 -P 10.24682 1.48856 1.48944 0.03918 -0.059559 -0.077043 -P 1.51659 7.2895 4.34398 -0.061471 0.00234 0.094118 -P 1.46634 4.39405 7.31778 -0.046217 0.055253 -0.026387 -P 7.2895 1.51659 4.34398 0.00234 -0.061471 0.094118 -P 4.39405 1.46634 7.31778 0.055253 -0.046217 -0.026387 -P 7.31013 4.36975 1.48544 -0.00262 0.062776 -0.067989 -P 4.36975 7.31013 1.48544 0.062776 -0.00262 -0.067989 -P 10.27412 4.34375 4.34595 0.003359 0.058058 0.07993 -P 4.34375 10.27412 4.34595 0.058058 0.003359 0.07993 -P 4.30029 4.30029 10.34145 0.04388 0.04388 -0.085022 -P 1.46593 1.46593 4.39344 0.012214 0.012214 0.001553 -P 1.46837 4.39894 1.4751 -0.002182 0.006921 0.062798 -P 4.39894 1.46837 1.4751 0.006921 -0.002182 0.062798 -P 4.39087 4.39087 4.39171 -0.007486 -0.007486 0.01249 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.49253255 stress="2.57636 2.55051 -0.16301 2.55051 2.57636 -0.16301 -0.16301 -0.16301 3.1829" pbc="T T T" -In 9.81803 9.81803 7.96649 0.002037 0.002037 -0.010665 -In 7.74364 7.74364 7.96563 0.011441 0.011441 0.012163 -In 0.14202 0.14202 8.91098 -0.056996 -0.056996 -0.045047 -In 0.03624 8.77374 0.04283 -0.02671 -0.011541 -0.034588 -In 8.77374 0.03624 0.04283 -0.011541 -0.02671 -0.034588 -In 0.09023 8.78766 5.76919 -0.033794 0.011998 0.057616 -In 0.00999 5.84485 8.80453 -0.012898 0.02413 -0.009686 -In 8.78766 0.09023 5.76919 0.011998 -0.033794 0.057616 -In 8.78832 5.81919 0.04164 -0.007495 0.038994 -0.024512 -In 5.84485 0.00999 8.80453 0.02413 -0.012898 -0.009686 -In 5.81919 8.78832 0.04164 0.038994 -0.007495 -0.024512 -In 8.77359 5.76577 5.77002 -0.028637 0.035479 0.066487 -In 5.76577 8.77359 5.77002 0.035479 -0.028637 0.066487 -In 5.71848 5.71848 8.90715 0.102106 0.102106 -0.092675 -In 2.92847 8.78577 8.7683 0.002848 -0.013787 -0.01825 -In 8.78577 2.92847 8.7683 -0.013787 0.002848 -0.01825 -In 8.78094 8.78094 2.91212 -0.003392 -0.003392 -0.030903 -In 2.95308 11.6978 0.03189 0.027544 0.01808 -0.010448 -In 11.6978 2.95308 0.03189 0.01808 0.027544 -0.010448 -In 0.00752 0.00752 2.91801 0.002354 0.002354 0.001797 -In 2.92691 0.00868 5.85919 -0.020682 0.021664 0.039163 -In 0.00868 2.92691 5.85919 0.021664 -0.020682 0.039163 -In 2.91121 5.86709 0.01872 -0.085062 0.071328 0.071011 -In 0.00736 5.8493 2.92069 -0.013288 0.035507 -0.006259 -In 5.86709 2.91121 0.01872 0.071328 -0.085062 0.071011 -In 5.8493 0.00736 2.92069 0.035507 -0.013288 -0.006259 -In 2.93185 5.84706 5.85783 0.027006 0.003852 0.029152 -In 5.84706 2.93185 5.85783 0.003852 0.027006 0.029152 -In 5.8476 5.8476 2.9182 0.001494 0.001494 -0.007155 -In 2.94185 2.94185 8.73434 0.012208 0.012208 0.115118 -In 2.93089 8.7801 2.91357 0.027982 -0.005432 -0.016212 -In 8.7801 2.93089 2.91357 -0.005432 0.027982 -0.016212 -In 2.92833 2.92833 2.92983 0.003877 0.003877 0.032209 -P 10.35529 10.35529 10.38341 0.007629 0.007629 0.015864 -P 10.32868 7.23196 7.19533 -0.008125 0.028816 0.050745 -P 7.23196 10.32868 7.19533 0.028816 -0.008125 0.050745 -P 7.20477 7.20477 10.38401 0.037418 0.037418 0.00557 -P 1.46252 10.27806 7.34208 -0.026996 0.010469 0.021219 -P 1.47368 7.32273 10.24699 -0.041192 0.03567 0.003472 -P 10.27806 1.46252 7.34208 0.010469 -0.026996 0.021219 -P 10.25169 7.3089 1.47361 0.005848 0.011301 -0.036729 -P 7.32273 1.47368 10.24699 0.03567 -0.041192 0.003472 -P 7.3089 10.25169 1.47361 0.011301 0.005848 -0.036729 -P 10.24862 10.24862 4.36542 0.01315 0.01315 -0.00136 -P 10.24017 4.38615 10.25092 -0.004664 0.008366 -0.000772 -P 4.38615 10.24017 10.25092 0.008366 -0.004664 -0.000772 -P 7.31209 7.31209 4.36526 0.001723 0.001723 -0.002616 -P 7.28484 4.3933 7.34556 0.013319 0.012152 -0.000627 -P 4.3933 7.28484 7.34556 0.012152 0.013319 -0.000627 -P 1.57431 1.57431 10.32823 -0.06921 -0.06921 0.035107 -P 1.48827 10.24669 1.48882 -0.072139 0.054535 -0.087781 -P 10.24669 1.48827 1.48882 0.054535 -0.072139 -0.087781 -P 1.51477 7.28809 4.34819 -0.043831 0.031019 0.03511 -P 1.46714 4.39524 7.31814 -0.076278 0.047482 -0.041157 -P 7.28809 1.51477 4.34819 0.031019 -0.043831 0.03511 -P 4.39524 1.46714 7.31814 0.047482 -0.076278 -0.041157 -P 7.30896 4.3714 1.48362 0.021013 0.047226 -0.050769 -P 4.3714 7.30896 1.48362 0.047226 0.021013 -0.050769 -P 10.27622 4.34754 4.35075 -0.032862 0.00145 0.00814 -P 4.34754 10.27622 4.35075 0.00145 -0.032862 0.00814 -P 4.30829 4.30829 10.34462 -0.088473 -0.088473 -0.145953 -P 1.46688 1.46688 4.39436 -0.003536 -0.003536 -0.017128 -P 1.46967 4.4017 1.47816 -0.027152 -0.047449 0.019586 -P 4.4017 1.46967 1.47816 -0.047449 -0.027152 0.019586 -P 4.39084 4.39084 4.39211 -0.008895 -0.008895 0.007849 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.503522 stress="2.56935 2.69672 -0.08229 2.69672 2.56935 -0.08229 -0.08229 -0.08229 3.15829" pbc="T T T" -In 9.81823 9.81823 7.96591 -0.003197 -0.003197 0.011782 -In 7.74415 7.74415 7.96618 0.023516 0.023516 0.011985 -In 0.13911 0.13911 8.90868 -0.036624 -0.036624 -0.018123 -In 0.03493 8.77323 0.04124 -0.027645 -0.002295 -0.033129 -In 8.77323 0.03493 0.04124 -0.002295 -0.027645 -0.033129 -In 0.08846 8.78832 5.77237 -0.029058 0.014831 0.039361 -In 0.00935 5.84613 8.80397 -0.014338 0.018541 0.00467 -In 8.78832 0.08846 5.77237 0.014831 -0.029058 0.039361 -In 8.7879 5.82122 0.04049 0.009914 0.032246 -0.029856 -In 5.84613 0.00935 8.80397 0.018541 -0.014338 0.00467 -In 5.82122 8.7879 0.04049 0.032246 0.009914 -0.029856 -In 8.77208 5.76776 5.7737 -0.009425 0.025123 0.036892 -In 5.76776 8.77208 5.7737 0.025123 -0.009425 0.036892 -In 5.7241 5.7241 8.9022 0.034055 0.034055 -0.026289 -In 2.92835 8.78484 8.76706 0.002728 -0.000656 -0.002489 -In 8.78484 2.92835 8.76706 -0.000656 0.002728 -0.002489 -In 8.78078 8.78078 2.90991 0.002139 0.002139 -0.013015 -In 2.95393 11.69835 0.03101 0.023131 0.011467 -0.011152 -In 11.69835 2.95393 0.03101 0.011467 0.023131 -0.011152 -In 0.00781 0.00781 2.9174 -0.000507 -0.000507 0.008323 -In 2.92533 0.0099 5.86132 -0.007585 0.001322 0.010971 -In 0.0099 2.92533 5.86132 0.001322 -0.007585 0.010971 -In 2.90588 5.87153 0.02325 -0.034963 0.007075 0.013506 -In 0.00684 5.85113 2.91952 -0.01835 0.020857 0.019349 -In 5.87153 2.90588 0.02325 0.007075 -0.034963 0.013506 -In 5.85113 0.00684 2.91952 0.020857 -0.01835 0.019349 -In 2.93286 5.84729 5.85944 0.013878 0.008646 0.012387 -In 5.84729 2.93286 5.85944 0.008646 0.013878 0.012387 -In 5.84759 5.84759 2.91715 0.00018 0.00018 0.004297 -In 2.94033 2.94033 8.73809 -0.008245 -0.008245 0.052781 -In 2.93157 8.77972 2.91101 0.004261 0.011703 -0.007126 -In 8.77972 2.93157 2.91101 0.011703 0.004261 -0.007126 -In 2.92824 2.92824 2.93129 0.005198 0.005198 0.03069 -P 10.35571 10.35571 10.38409 -0.005118 -0.005118 -0.005208 -P 10.32813 7.23353 7.19794 -0.01273 0.026753 0.044943 -P 7.23353 10.32813 7.19794 0.026753 -0.01273 0.044943 -P 7.20658 7.20658 10.38419 0.039622 0.039622 0.000791 -P 1.46111 10.27856 7.34309 -0.013708 0.001654 0.017365 -P 1.47164 7.32445 10.24715 -0.032365 0.029261 -0.007698 -P 10.27856 1.46111 7.34309 0.001654 -0.013708 0.017365 -P 10.25198 7.30945 1.47177 0.000226 0.010457 -0.030591 -P 7.32445 1.47164 10.24715 0.029261 -0.032365 -0.007698 -P 7.30945 10.25198 1.47177 0.010457 0.000226 -0.030591 -P 10.24916 10.24916 4.36583 0.004995 0.004995 -0.009378 -P 10.24013 4.38687 10.2511 -0.010339 0.006204 -0.009834 -P 4.38687 10.24013 10.2511 0.006204 -0.010339 -0.009834 -P 7.31228 7.31228 4.3656 0.001724 0.001724 -0.011753 -P 7.28565 4.39407 7.34566 0.013704 0.000386 -0.004831 -P 4.39407 7.28565 7.34566 0.000386 0.013704 -0.004831 -P 1.57043 1.57043 10.32987 -0.056279 -0.056279 0.004061 -P 1.48451 10.24944 1.48417 -0.031919 0.01975 -0.052387 -P 10.24944 1.48451 1.48417 0.01975 -0.031919 -0.052387 -P 1.51206 7.28932 4.35105 -0.015625 0.033725 0.011586 -P 1.46344 4.39797 7.31612 -0.032927 0.012875 -0.007281 -P 7.28932 1.51206 4.35105 0.033725 -0.015625 0.011586 -P 4.39797 1.46344 7.31612 0.012875 -0.032927 -0.007281 -P 7.30974 4.37423 1.48056 0.018667 0.030598 -0.02767 -P 4.37423 7.30974 1.48056 0.030598 0.018667 -0.02767 -P 10.27507 4.34858 4.35239 -0.031166 -0.003798 0.004583 -P 4.34858 10.27507 4.35239 -0.003798 -0.031166 0.004583 -P 4.30579 4.30579 10.33796 -0.016948 -0.016948 -0.059791 -P 1.46694 1.46694 4.39372 -0.007607 -0.007607 -0.007256 -P 1.46861 4.39997 1.47994 -0.024854 -0.034277 0.018567 -P 4.39997 1.46861 1.47994 -0.034277 -0.024854 0.018567 -P 4.39037 4.39037 4.39262 0.001135 0.001135 0.00583 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.50695507 stress="2.57677 2.82643 -0.00839 2.82643 2.57677 -0.00839 -0.00839 -0.00839 3.14509" pbc="T T T" -In 9.81842 9.81842 7.96538 -0.008349 -0.008349 0.032816 -In 7.74463 7.74463 7.96668 0.035076 0.035076 0.011751 -In 0.13639 0.13639 8.90654 -0.017408 -0.017408 0.007275 -In 0.03372 8.77276 0.03975 -0.028509 0.006351 -0.031654 -In 8.77276 0.03372 0.03975 0.006351 -0.028509 -0.031654 -In 0.08681 8.78893 5.77533 -0.024607 0.017459 0.022114 -In 0.00876 5.84732 8.80345 -0.015629 0.013212 0.01815 -In 8.78893 0.08681 5.77533 0.017459 -0.024607 0.022114 -In 8.78751 5.82311 0.03942 0.026222 0.025949 -0.034906 -In 5.84732 0.00876 8.80345 0.013212 -0.015629 0.01815 -In 5.82311 8.78751 0.03942 0.025949 0.026222 -0.034906 -In 8.77068 5.76961 5.77713 0.008482 0.015672 0.009129 -In 5.76961 8.77068 5.77713 0.015672 0.008482 0.009129 -In 5.72933 5.72933 8.89758 -0.028586 -0.028586 0.034241 -In 2.92825 8.78397 8.7659 0.00258 0.011487 0.012166 -In 8.78397 2.92825 8.7659 0.011487 0.00258 0.012166 -In 8.78064 8.78064 2.90785 0.007217 0.007217 0.003739 -In 2.95472 11.69886 0.03018 0.019143 0.005332 -0.011797 -In 11.69886 2.95472 0.03018 0.005332 0.019143 -0.011797 -In 0.00807 0.00807 2.91684 -0.003196 -0.003196 0.014516 -In 2.92386 0.01104 5.86332 0.004362 -0.01755 -0.015212 -In 0.01104 2.92386 5.86332 -0.01755 0.004362 -0.015212 -In 2.90091 5.87568 0.02746 0.009804 -0.050823 -0.038456 -In 0.00634 5.85284 2.91842 -0.02303 0.007325 0.043247 -In 5.87568 2.90091 0.02746 -0.050823 0.009804 -0.038456 -In 5.85284 0.00634 2.91842 0.007325 -0.02303 0.043247 -In 2.9338 5.84751 5.86093 0.001726 0.013034 -0.003092 -In 5.84751 2.9338 5.86093 0.013034 0.001726 -0.003092 -In 5.84758 5.84758 2.91617 -0.001015 -0.001015 0.014934 -In 2.93891 2.93891 8.74159 -0.028161 -0.028161 -0.004907 -In 2.93221 8.77937 2.90863 -0.017322 0.027505 0.001801 -In 8.77937 2.93221 2.90863 0.027505 -0.017322 0.001801 -In 2.92815 2.92815 2.93265 0.006496 0.006496 0.029203 -P 10.35611 10.35611 10.38472 -0.016962 -0.016962 -0.024847 -P 10.32762 7.23499 7.20037 -0.017087 0.02483 0.039574 -P 7.23499 10.32762 7.20037 0.02483 -0.017087 0.039574 -P 7.20826 7.20826 10.38436 0.041655 0.041655 -0.003728 -P 1.45979 10.27902 7.34404 -0.001163 -0.006643 0.013679 -P 1.46974 7.32606 10.2473 -0.023963 0.023154 -0.018176 -P 10.27902 1.45979 7.34404 -0.006643 -0.001163 0.013679 -P 10.25225 7.30995 1.47005 -0.005026 0.009646 -0.024849 -P 7.32606 1.46974 10.2473 0.023154 -0.023963 -0.018176 -P 7.30995 10.25225 1.47005 0.009646 -0.005026 -0.024849 -P 10.24966 10.24966 4.36622 -0.002536 -0.002536 -0.016773 -P 10.24008 4.38753 10.25127 -0.015603 0.004216 -0.018259 -P 4.38753 10.24008 10.25127 0.004216 -0.015603 -0.018259 -P 7.31246 7.31246 4.36592 0.001733 0.001733 -0.020223 -P 7.28641 4.39479 7.34576 0.014035 -0.010848 -0.008724 -P 4.39479 7.28641 7.34576 -0.010848 0.014035 -0.008724 -P 1.56681 1.56681 10.33139 -0.044254 -0.044254 -0.024787 -P 1.481 10.25201 1.47984 0.005104 -0.012141 -0.019966 -P 10.25201 1.481 1.47984 -0.012141 0.005104 -0.019966 -P 1.50955 7.29047 4.35372 0.010461 0.035954 -0.010257 -P 1.45999 4.40052 7.31424 0.006721 -0.018486 0.023633 -P 7.29047 1.50955 4.35372 0.035954 0.010461 -0.010257 -P 4.40052 1.45999 7.31424 -0.018486 0.006721 0.023633 -P 7.31047 4.37687 1.47771 0.016198 0.014994 -0.006251 -P 4.37687 7.31047 1.47771 0.014994 0.016198 -0.006251 -P 10.274 4.34954 4.35391 -0.029623 -0.008636 0.001158 -P 4.34954 10.274 4.35391 -0.008636 -0.029623 0.001158 -P 4.30346 4.30346 10.33175 0.049633 0.049633 0.019556 -P 1.46699 1.46699 4.39312 -0.011432 -0.011432 0.001998 -P 1.46763 4.39836 1.48159 -0.022708 -0.021917 0.017571 -P 4.39836 1.46763 1.48159 -0.021917 -0.022708 0.017571 -P 4.38994 4.38994 4.39309 0.01045 0.01045 0.003988 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51083337 stress="2.58037 2.92823 0.01945 2.92823 2.58037 0.01945 0.01945 0.01945 3.14419" pbc="T T T" -In 9.81798 9.81798 7.96719 -0.0017 -0.0017 0.021626 -In 7.74692 7.74692 7.96757 0.015792 0.015792 0.014013 -In 0.13441 0.13441 8.90624 -0.016106 -0.016106 -0.004992 -In 0.03158 8.77298 0.03732 -0.016669 0.008633 -0.015231 -In 8.77298 0.03158 0.03732 0.008633 -0.016669 -0.015231 -In 0.08475 8.79019 5.77769 -0.015528 0.011692 0.011485 -In 0.00761 5.84853 8.80437 -0.00761 0.003658 0.010136 -In 8.79019 0.08475 5.77769 0.011692 -0.015528 0.011485 -In 8.78897 5.82533 0.03693 0.017749 0.012147 -0.019684 -In 5.84853 0.00761 8.80437 0.003658 -0.00761 0.010136 -In 5.82533 8.78897 0.03693 0.012147 0.017749 -0.019684 -In 8.77071 5.77119 5.77886 0.007524 0.016805 0.001868 -In 5.77119 8.77071 5.77886 0.016805 0.007524 0.001868 -In 5.72939 5.72939 8.89807 -0.000773 -0.000773 0.013841 -In 2.92837 8.78437 8.76624 -0.001119 0.007003 0.006012 -In 8.78437 2.92837 8.76624 0.007003 -0.001119 0.006012 -In 8.78103 8.78103 2.90737 0.003905 0.003905 -0.004283 -In 2.95615 11.69936 0.02919 0.007154 -0.003867 -0.011094 -In 11.69936 2.95615 0.02919 -0.003867 0.007154 -0.011094 -In 0.00797 0.00797 2.91752 -0.001904 -0.001904 -0.007462 -In 2.92362 0.01036 5.86307 0.005582 -0.017598 -0.011212 -In 0.01036 2.92362 5.86307 -0.017598 0.005582 -0.011212 -In 2.8998 5.87401 0.02657 0.007 -0.031481 -0.022751 -In 0.00478 5.85387 2.92067 -0.018046 0.007873 0.031819 -In 5.87401 2.8998 0.02657 -0.031481 0.007 -0.022751 -In 5.85387 0.00478 2.92067 0.007873 -0.018046 0.031819 -In 2.93423 5.84838 5.86125 -0.011646 0.009839 -0.005007 -In 5.84838 2.93423 5.86125 0.009839 -0.011646 -0.005007 -In 5.84752 5.84752 2.91674 0.000469 0.000469 -0.001708 -In 2.93672 2.93672 8.74249 -0.018124 -0.018124 0.007842 -In 2.93138 8.78092 2.90792 -0.012801 0.015927 -0.016576 -In 8.78092 2.93138 2.90792 0.015927 -0.012801 -0.016576 -In 2.92852 2.92852 2.93488 0.001858 0.001858 0.020509 -P 10.35522 10.35522 10.38343 -0.018478 -0.018478 -0.015481 -P 10.32641 7.237 7.2036 -0.01273 0.013071 0.023742 -P 7.237 10.32641 7.2036 0.013071 -0.01273 0.023742 -P 7.21137 7.21137 10.38419 0.026731 0.026731 -0.023948 -P 1.45927 10.27878 7.3452 0.004375 -0.002483 0.006999 -P 1.46764 7.32802 10.24625 -0.003431 0.004157 -0.008143 -P 10.27878 1.45927 7.3452 -0.002483 0.004375 0.006999 -P 10.25204 7.31071 1.46795 0.001778 0.005643 -0.006237 -P 7.32802 1.46764 10.24625 0.004157 -0.003431 -0.008143 -P 7.31071 10.25204 1.46795 0.005643 0.001778 -0.006237 -P 10.24967 10.24967 4.36534 -0.004765 -0.004765 -0.009202 -P 10.23912 4.38802 10.25021 -0.005704 0.002314 -0.012853 -P 4.38802 10.23912 10.25021 0.002314 -0.005704 -0.012853 -P 7.31263 7.31263 4.3648 0.005484 0.005484 -0.008191 -P 7.28752 4.39438 7.34526 0.005339 -0.003154 0.004078 -P 4.39438 7.28752 7.34526 -0.003154 0.005339 0.004078 -P 1.56289 1.56289 10.33042 -0.018123 -0.018123 -0.015356 -P 1.48011 10.25216 1.47714 0.004103 -0.010109 -0.011959 -P 10.25216 1.48011 1.47714 -0.010109 0.004103 -0.011959 -P 1.50932 7.29305 4.35401 0.004117 0.024838 -0.001745 -P 1.45922 4.40027 7.31503 0.007867 -0.010486 0.01828 -P 7.29305 1.50932 4.35401 0.024838 0.004117 -0.001745 -P 4.40027 1.45922 7.31503 -0.010486 0.007867 0.01828 -P 7.3117 4.37869 1.47636 0.010893 -0.002836 -0.007502 -P 4.37869 7.3117 1.47636 -0.002836 0.010893 -0.007502 -P 10.27184 4.34935 4.3545 -0.017467 -0.002222 0.007072 -P 4.34935 10.27184 4.3545 -0.002222 -0.017467 0.007072 -P 4.30568 4.30568 10.3308 0.014144 0.014144 0.017425 -P 1.46632 1.46632 4.39304 -0.007627 -0.007627 0.009488 -P 1.46591 4.39648 1.48322 -0.011446 0.000908 0.01687 -P 4.39648 1.46591 1.48322 0.000908 -0.011446 0.01687 -P 4.39043 4.39043 4.39349 0.009662 0.009662 0.009136 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51247359 stress="2.59027 3.04946 0.05355 3.04946 2.59027 0.05355 0.05355 0.05355 3.14877" pbc="T T T" -In 9.81745 9.81745 7.96934 0.006293 0.006293 0.008199 -In 7.74965 7.74965 7.96863 -0.007269 -0.007269 0.016644 -In 0.13204 0.13204 8.90589 -0.014439 -0.014439 -0.019706 -In 0.02902 8.77325 0.03443 -0.002594 0.011353 0.004403 -In 8.77325 0.02902 0.03443 0.011353 -0.002594 0.004403 -In 0.0823 8.79171 5.7805 -0.004756 0.004898 -0.001334 -In 0.00624 5.84997 8.80547 0.001875 -0.007761 0.000692 -In 8.79171 0.0823 5.7805 0.004898 -0.004756 -0.001334 -In 8.7907 5.82797 0.03398 0.00776 -0.004272 -0.001706 -In 5.84997 0.00624 8.80547 -0.007761 0.001875 0.000692 -In 5.82797 8.7907 0.03398 -0.004272 0.00776 -0.001706 -In 8.77075 5.77308 5.78092 0.006458 0.018112 -0.006937 -In 5.77308 8.77075 5.78092 0.018112 0.006458 -0.006937 -In 5.72946 5.72946 8.89866 0.032226 0.032226 -0.010573 -In 2.92851 8.78484 8.76665 -0.005546 0.00171 -0.001228 -In 8.78484 2.92851 8.76665 0.00171 -0.005546 -0.001228 -In 8.78149 8.78149 2.9068 -9.0e-6 -9.0e-6 -0.013757 -In 2.95785 11.69995 0.028 -0.007218 -0.014796 -0.010366 -In 11.69995 2.95785 0.028 -0.014796 -0.007218 -0.010366 -In 0.00785 0.00785 2.91834 -0.000411 -0.000411 -0.033545 -In 2.92333 0.00956 5.86279 0.00708 -0.017774 -0.006549 -In 0.00956 2.92333 5.86279 -0.017774 0.00708 -0.006549 -In 2.89848 5.87203 0.02552 0.003881 -0.008863 -0.004362 -In 0.00291 5.8551 2.92335 -0.012196 0.008472 0.018446 -In 5.87203 2.89848 0.02552 -0.008863 0.003881 -0.004362 -In 5.8551 0.00291 2.92335 0.008472 -0.012196 0.018446 -In 2.93474 5.84941 5.86164 -0.027526 0.006089 -0.007406 -In 5.84941 2.93474 5.86164 0.006089 -0.027526 -0.007406 -In 5.84744 5.84744 2.91742 0.002262 0.002262 -0.021394 -In 2.9341 2.9341 8.74356 -0.006404 -0.006404 0.022434 -In 2.93039 8.78276 2.90708 -0.007576 0.002327 -0.038338 -In 8.78276 2.93039 2.90708 0.002327 -0.007576 -0.038338 -In 2.92895 2.92895 2.93755 -0.003663 -0.003663 0.010045 -P 10.35415 10.35415 10.38189 -0.020259 -0.020259 -0.004108 -P 10.32496 7.23939 7.20746 -0.007349 -0.001097 0.004793 -P 7.23939 10.32496 7.20746 -0.001097 -0.007349 0.004793 -P 7.21507 7.21507 10.38399 0.009095 0.009095 -0.047867 -P 1.45865 10.27849 7.34657 0.011006 0.002428 -0.000983 -P 1.46513 7.33035 10.245 0.020987 -0.01836 0.003569 -P 10.27849 1.45865 7.34657 0.002428 0.011006 -0.000983 -P 10.25179 7.31162 1.46545 0.009863 0.000921 0.016041 -P 7.33035 1.46513 10.245 -0.01836 0.020987 0.003569 -P 7.31162 10.25179 1.46545 0.000921 0.009863 0.016041 -P 10.2497 10.2497 4.36428 -0.007441 -0.007441 -0.000133 -P 10.23798 4.38859 10.24896 0.006101 5.1e-5 -0.00638 -P 4.38859 10.23798 10.24896 5.1e-5 0.006101 -0.00638 -P 7.31282 7.31282 4.36347 0.009973 0.009973 0.00617 -P 7.28884 4.39389 7.34467 -0.004956 0.005961 0.019294 -P 4.39389 7.28884 7.34467 0.005961 -0.004956 0.019294 -P 1.55821 1.55821 10.32925 0.013152 0.013152 -0.003686 -P 1.47904 10.25233 1.47393 0.002961 -0.007695 -0.002374 -P 10.25233 1.47904 1.47393 -0.007695 0.002961 -0.002374 -P 1.50904 7.29611 4.35436 -0.003458 0.011564 0.008367 -P 1.4583 4.39997 7.31597 0.009229 -0.001015 0.01195 -P 7.29611 1.50904 4.35436 0.011564 -0.003458 0.008367 -P 4.39997 1.4583 7.31597 -0.001015 0.009229 0.01195 -P 7.31317 4.38085 1.47474 0.004603 -0.023848 -0.008833 -P 4.38085 7.31317 1.47474 -0.023848 0.004603 -0.008833 -P 10.26926 4.34911 4.35521 -0.002993 0.005435 0.014138 -P 4.34911 10.26926 4.35521 0.005435 -0.002993 0.014138 -P 4.30831 4.30831 10.32968 -0.028168 -0.028168 0.015629 -P 1.46552 1.46552 4.39294 -0.00306 -0.00306 0.018411 -P 1.46387 4.39424 1.48517 0.001985 0.027925 0.016078 -P 4.39424 1.46387 1.48517 0.027925 0.001985 0.016078 -P 4.391 4.391 4.39397 0.008737 0.008737 0.015284 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51394698 stress="2.56411 2.87323 0.01786 2.87323 2.56411 0.01786 0.01786 0.01786 3.21794" pbc="T T T" -In 9.81772 9.81772 7.97081 0.000981 0.000981 -0.013423 -In 7.75019 7.75019 7.9703 0.002282 0.002282 -0.015155 -In 0.13002 0.13002 8.90427 0.001637 0.001637 -0.007847 -In 0.02781 8.7742 0.03361 0.008816 -0.005155 0.002675 -In 8.7742 0.02781 0.03361 -0.005155 0.008816 0.002675 -In 0.08098 8.79267 5.78151 -0.001998 0.004185 0.000159 -In 0.00583 5.84996 8.80596 0.009211 -0.005747 -0.0051 -In 8.79267 0.08098 5.78151 0.004185 -0.001998 0.000159 -In 8.79197 5.8287 0.03268 -0.001455 -0.003576 0.003168 -In 5.84996 0.00583 8.80596 -0.005747 0.009211 -0.0051 -In 5.8287 8.79197 0.03268 -0.003576 -0.001455 0.003168 -In 8.77125 5.77519 5.78122 -0.004202 0.007827 0.001391 -In 5.77519 8.77125 5.78122 0.007827 -0.004202 0.001391 -In 5.73191 5.73191 8.8981 -0.004211 -0.004211 0.007449 -In 2.92815 8.78516 8.76672 -0.001788 -0.004915 -0.001796 -In 8.78516 2.92815 8.76672 -0.004915 -0.001788 -0.001796 -In 8.78167 8.78167 2.90554 -0.001799 -0.001799 -0.008822 -In 2.95799 11.69907 0.02675 0.001446 0.001069 0.001666 -In 11.69907 2.95799 0.02675 0.001069 0.001446 0.001666 -In 0.00777 0.00777 2.91614 0.000474 0.000474 -0.016814 -In 2.92375 0.00791 5.86218 0.01001 -0.002533 0.004931 -In 0.00791 2.92375 5.86218 -0.002533 0.01001 0.004931 -In 2.89825 5.87058 0.02477 0.000286 -0.004121 0.005315 -In 0.00126 5.85622 2.9258 -0.001525 0.004333 0.015323 -In 5.87058 2.89825 0.02477 -0.004121 0.000286 0.005315 -In 5.85622 0.00126 2.9258 0.004333 -0.001525 0.015323 -In 2.93287 5.85027 5.86124 -0.013749 0.004694 0.002759 -In 5.85027 2.93287 5.86124 0.004694 -0.013749 0.002759 -In 5.84758 5.84758 2.91608 0.003978 0.003978 -0.016708 -In 2.93258 2.93258 8.74567 0.002901 0.002901 0.006186 -In 2.92943 8.78367 2.90386 0.000887 -0.001412 -0.012172 -In 8.78367 2.92943 2.90386 -0.001412 0.000887 -0.012172 -In 2.92885 2.92885 2.93936 -0.000777 -0.000777 0.005307 -P 10.35221 10.35221 10.38097 -0.014346 -0.014346 0.009891 -P 10.32384 7.24026 7.20934 -0.000836 -0.003466 0.000678 -P 7.24026 10.32384 7.20934 -0.003466 -0.000836 0.000678 -P 7.21721 7.21721 10.38032 0.006359 0.006359 0.005741 -P 1.45923 10.27856 7.34704 0.007267 -0.000777 -0.006128 -P 1.46571 7.32989 10.24477 0.011375 -0.011238 0.009318 -P 10.27856 1.45923 7.34704 -0.000777 0.007267 -0.006128 -P 10.25243 7.31204 1.46567 0.005501 -0.001428 0.010708 -P 7.32989 1.46571 10.24477 -0.011238 0.011375 0.009318 -P 7.31204 10.25243 1.46567 -0.001428 0.005501 0.010708 -P 10.24914 10.24914 4.36386 0.000482 0.000482 -0.006659 -P 10.23798 4.38883 10.24799 0.004914 -0.002651 -0.002072 -P 4.38883 10.23798 10.24799 -0.002651 0.004914 -0.002072 -P 7.31365 7.31365 4.36341 0.004493 0.004493 -0.003404 -P 7.28899 4.39414 7.34588 -0.00103 0.003115 0.002385 -P 4.39414 7.28899 7.34588 0.003115 -0.00103 0.002385 -P 1.55735 1.55735 10.32851 -0.002628 -0.002628 0.004308 -P 1.47885 10.25182 1.47248 -0.002844 0.004014 -0.006849 -P 10.25182 1.47885 1.47248 0.004014 -0.002844 -0.006849 -P 1.50868 7.2982 4.35513 -0.004818 0.012376 0.000251 -P 1.45862 4.39978 7.31725 0.000921 -0.004577 0.001753 -P 7.2982 1.50868 4.35513 0.012376 -0.004818 0.000251 -P 4.39978 1.45862 7.31725 -0.004577 0.000921 0.001753 -P 7.3141 4.37991 1.47344 -0.003094 -0.009095 -0.014852 -P 4.37991 7.3141 1.47344 -0.009095 -0.003094 -0.014852 -P 10.26802 4.34943 4.35655 -0.00971 0.000357 -0.002233 -P 4.34943 10.26802 4.35655 0.000357 -0.00971 -0.002233 -P 4.30724 4.30724 10.33041 -0.004422 -0.004422 -0.008324 -P 1.46497 1.46497 4.39428 -0.006685 -0.006685 0.008575 -P 1.46321 4.39545 1.48715 -0.005565 0.0161 0.00873 -P 4.39545 1.46321 1.48715 0.0161 -0.005565 0.00873 -P 4.39189 4.39189 4.39531 0.005886 0.005886 0.009679 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.51406374 stress="2.55572 2.81329 0.0056 2.81329 2.55572 0.0056 0.0056 0.0056 3.24288" pbc="T T T" -In 9.81781 9.81781 7.97132 -0.000774 -0.000774 -0.020962 -In 7.75037 7.75037 7.97088 0.005836 0.005836 -0.026197 -In 0.12931 0.12931 8.90371 0.007126 0.007126 -0.003823 -In 0.02739 8.77454 0.03333 0.01265 -0.010804 0.001968 -In 8.77454 0.02739 0.03333 -0.010804 0.01265 0.001968 -In 0.08052 8.79301 5.78186 -0.001119 0.004062 0.000742 -In 0.00569 5.84995 8.80612 0.011654 -0.005033 -0.006974 -In 8.79301 0.08052 5.78186 0.004062 -0.001119 0.000742 -In 8.79241 5.82895 0.03222 -0.004544 -0.003292 0.004778 -In 5.84995 0.00569 8.80612 -0.005033 0.011654 -0.006974 -In 5.82895 8.79241 0.03222 -0.003292 -0.004544 0.004778 -In 8.77142 5.77592 5.78132 -0.007895 0.004351 0.004253 -In 5.77592 8.77142 5.78132 0.004351 -0.007895 0.004253 -In 5.73276 5.73276 8.8979 -0.016777 -0.016777 0.013586 -In 2.92802 8.78527 8.76674 -0.000707 -0.007065 -0.001972 -In 8.78527 2.92802 8.76674 -0.007065 -0.000707 -0.001972 -In 8.78174 8.78174 2.90511 -0.002391 -0.002391 -0.007257 -In 2.95804 11.69877 0.02631 0.004415 0.006483 0.005745 -In 11.69877 2.95804 0.02631 0.006483 0.004415 0.005745 -In 0.00774 0.00774 2.91538 0.000781 0.000781 -0.011084 -In 2.9239 0.00733 5.86197 0.010956 0.002635 0.00889 -In 0.00733 2.9239 5.86197 0.002635 0.010956 0.00889 -In 2.89817 5.87008 0.02451 -0.000999 -0.002471 0.008648 -In 0.00068 5.85661 2.92665 0.002067 0.002983 0.014313 -In 5.87008 2.89817 0.02451 -0.002471 -0.000999 0.008648 -In 5.85661 0.00068 2.92665 0.002983 0.002067 0.014313 -In 2.93222 5.85057 5.8611 -0.008951 0.004232 0.006307 -In 5.85057 2.93222 5.8611 0.004232 -0.008951 0.006307 -In 5.84763 5.84763 2.91562 0.004615 0.004615 -0.015245 -In 2.93206 2.93206 8.7464 0.006043 0.006043 0.000607 -In 2.92909 8.78398 2.90275 0.003804 -0.002718 -0.003136 -In 8.78398 2.92909 2.90275 -0.002718 0.003804 -0.003136 -In 2.92881 2.92881 2.93999 0.000173 0.000173 0.003945 -P 10.35153 10.35153 10.38065 -0.012278 -0.012278 0.01477 -P 10.32345 7.24056 7.21 0.001459 -0.004269 -0.000755 -P 7.24056 10.32345 7.21 -0.004269 0.001459 -0.000755 -P 7.21796 7.21796 10.37904 0.005371 0.005371 0.024598 -P 1.45943 10.27858 7.34721 0.005974 -0.001889 -0.00792 -P 1.46591 7.32974 10.2447 0.008063 -0.008777 0.011312 -P 10.27858 1.45943 7.34721 -0.001889 0.005974 -0.00792 -P 10.25265 7.31219 1.46574 0.004008 -0.002255 0.008873 -P 7.32974 1.46591 10.2447 -0.008777 0.008063 0.011312 -P 7.31219 10.25265 1.46574 -0.002255 0.004008 0.008873 -P 10.24895 10.24895 4.36371 0.003221 0.003221 -0.00891 -P 10.23798 4.38891 10.24765 0.004493 -0.0036 -0.000588 -P 4.38891 10.23798 10.24765 -0.0036 0.004493 -0.000588 -P 7.31394 7.31394 4.36339 0.002592 0.002592 -0.006725 -P 7.28905 4.39423 7.34631 0.000316 0.002105 -0.003484 -P 4.39423 7.28905 7.34631 0.002105 0.000316 -0.003484 -P 1.55705 1.55705 10.32825 -0.008125 -0.008125 0.007124 -P 1.47878 10.25164 1.47198 -0.004873 0.008101 -0.008427 -P 10.25164 1.47878 1.47198 0.008101 -0.004873 -0.008427 -P 1.50855 7.29892 4.3554 -0.005284 0.012689 -0.002561 -P 1.45874 4.39971 7.31769 -0.001931 -0.005802 -0.001778 -P 7.29892 1.50855 4.3554 0.012689 -0.005284 -0.002561 -P 4.39971 1.45874 7.31769 -0.005802 -0.001931 -0.001778 -P 7.31442 4.37959 1.47299 -0.005774 -0.003982 -0.016946 -P 4.37959 7.31442 1.47299 -0.003982 -0.005774 -0.016946 -P 10.26758 4.34954 4.35701 -0.01206 -0.0014 -0.007908 -P 4.34954 10.26758 4.35701 -0.0014 -0.01206 -0.007908 -P 4.30687 4.30687 10.33066 0.003737 0.003737 -0.01657 -P 1.46478 1.46478 4.39475 -0.007941 -0.007941 0.00518 -P 1.46298 4.39586 1.48784 -0.008158 0.012029 0.006223 -P 4.39586 1.46298 1.48784 0.012029 -0.008158 0.006223 -P 4.3922 4.3922 4.39577 0.004912 0.004912 0.007762 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.98761076 stress="5.37872 7.5326 8.02727 7.5326 5.37872 8.02726 8.02727 8.02726 3.53985" pbc="T T T" -In 9.75568 9.75568 7.97524 -0.122248 -0.122248 -0.464624 -In 10.44323 10.44323 10.41672 0.173178 0.173178 0.429618 -In 10.24976 6.9655 7.14555 -0.048856 -0.036989 -0.019254 -In 6.9655 10.24976 7.14555 -0.036989 -0.048856 -0.019254 -In 7.29976 7.29976 10.25094 -0.056826 -0.056826 -0.04988 -In 1.51098 10.3215 7.38084 -0.069928 -0.012292 -0.004875 -In 1.47105 7.34782 10.24069 -0.018408 -0.041493 0.022208 -In 10.3215 1.51098 7.38084 -0.012292 -0.069928 -0.004875 -In 10.25286 7.32945 1.47927 0.021757 -0.044462 -0.024963 -In 7.34782 1.47105 10.24069 -0.041493 -0.018408 0.022208 -In 7.32945 10.25286 1.47927 -0.044462 0.021757 -0.024963 -In 10.23284 10.23284 4.39851 0.121922 0.121922 0.030257 -In 10.22935 4.37034 10.25634 0.149109 0.194852 0.153978 -In 4.37034 10.22935 10.25634 0.194852 0.149109 0.153978 -In 7.29602 7.29602 4.37175 0.174198 0.174198 0.15236 -In 7.26077 4.36769 7.32059 0.163778 0.216366 0.188125 -In 4.36769 7.26077 7.32059 0.216366 0.163778 0.188125 -In 1.63887 1.63887 10.31122 -0.07602 -0.07602 -0.005571 -In 1.51006 10.27153 1.50035 -0.054516 -0.049164 -0.054618 -In 10.27153 1.51006 1.50035 -0.049164 -0.054516 -0.054618 -In 1.45706 7.3302 4.42528 -0.015383 -0.02564 -0.009735 -In 1.48592 4.36154 7.3137 -0.024493 0.281248 -0.016712 -In 7.3302 1.45706 4.42528 -0.02564 -0.015383 -0.009735 -In 4.36154 1.48592 7.3137 0.281248 -0.024493 -0.016712 -In 7.3151 4.40081 1.45757 -0.031222 0.01672 -0.059367 -In 4.40081 7.3151 1.45757 0.01672 -0.031222 -0.059367 -In 10.26142 4.26499 4.27108 0.562916 0.669675 0.515058 -In 4.26499 10.26142 4.27108 0.669675 0.562916 0.515058 -In 4.33445 4.33445 10.24922 0.807594 0.807594 0.71678 -In 1.47011 1.47011 4.39195 0.031165 0.031165 0.101403 -In 1.46199 4.39738 1.46186 0.21826 0.307558 0.25851 -In 4.39738 1.46199 1.46186 0.307558 0.21826 0.25851 -In 4.37723 4.37723 4.37707 0.184578 0.184578 0.171537 -P 7.93062 7.93062 7.91168 0.095654 0.095654 0.006717 -P 0.20555 0.20555 8.88713 -0.03364 -0.03364 -0.012295 -P 0.05819 8.79004 0.05956 -0.040959 0.03463 -0.031156 -P 8.79004 0.05819 0.05956 0.03463 -0.040959 -0.031156 -P 11.6703 8.80452 5.96093 0.00779 0.037348 0.037161 -P 0.02608 5.81335 8.80673 0.019201 0.011019 -0.005335 -P 8.80452 11.6703 5.96093 0.037348 0.00779 0.037161 -P 8.79448 5.8716 0.00318 0.00415 0.017621 0.0275 -P 5.81335 0.02608 8.80673 0.011019 0.019201 -0.005335 -P 5.8716 8.79448 0.00318 0.017621 0.00415 0.0275 -P 8.72639 5.64981 5.67712 0.025898 0.084108 0.081207 -P 5.64981 8.72639 5.67712 0.084108 0.025898 0.081207 -P 5.78307 5.78307 8.81861 0.136475 0.136475 0.037739 -P 2.95009 8.79404 8.79039 -0.108116 -0.181474 -0.172673 -P 8.79404 2.95009 8.79039 -0.181474 -0.108116 -0.172673 -P 8.78658 8.78658 2.93845 -0.105653 -0.105653 0.024176 -P 2.97253 0.02952 0.03234 -0.221702 -0.186817 -0.165672 -P 0.02952 2.97253 0.03234 -0.186817 -0.221702 -0.165672 -P 0.01127 0.01127 2.94037 -0.092061 -0.092061 0.097168 -P 2.94756 0.01766 5.84806 -0.194537 -0.019858 -0.073762 -P 0.01766 2.94756 5.84806 -0.019858 -0.194537 -0.073762 -P 2.9201 5.8579 11.69714 0.011397 0.005347 0.087197 -P 0.00376 5.85774 2.93209 0.061276 0.03888 0.074243 -P 5.8579 2.9201 11.69714 0.005347 0.011397 0.087197 -P 5.85774 0.00376 2.93209 0.03888 0.061276 0.074243 -P 2.93105 5.84996 5.86298 -0.235153 -0.200087 -0.213515 -P 5.84996 2.93105 5.86298 -0.200087 -0.235153 -0.213515 -P 5.85651 5.85651 2.92904 -0.206636 -0.206636 -0.204518 -P 3.03015 3.03015 8.7654 -0.814213 -0.814213 -0.551571 -P 2.94544 8.77966 2.94071 -0.786476 -0.592587 -0.699665 -P 8.77966 2.94544 2.94071 -0.592587 -0.786476 -0.699665 -P 2.93701 2.93701 2.94023 -0.137761 -0.137761 -0.267063 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31858526 stress="5.05698 4.21756 3.53982 4.21756 5.05698 3.53981 3.53982 3.53981 1.81269" pbc="T T T" -In 9.77818 9.77818 7.91448 0.007861 0.007861 -0.050523 -In 10.4577 10.4577 10.42188 0.002851 0.002851 -0.034058 -In 10.24715 6.9672 7.15644 0.008918 -0.024071 -0.001579 -In 6.9672 10.24715 7.15644 -0.024071 0.008918 -0.001579 -In 7.3227 7.3227 10.25712 -0.003201 -0.003201 0.002601 -In 1.50111 10.30631 7.38123 0.010002 0.015693 0.01195 -In 1.47419 7.34375 10.24424 0.000791 -0.013305 -0.007206 -In 10.30631 1.50111 7.38123 0.015693 0.010002 0.01195 -In 10.24813 7.32584 1.48473 -0.000809 -0.008886 0.007594 -In 7.34375 1.47419 10.24424 -0.013305 0.000791 -0.007206 -In 7.32584 10.24813 1.48473 -0.008886 -0.000809 0.007594 -In 10.24163 10.24163 4.40267 -0.002715 -0.002715 -0.008328 -In 10.24272 4.38494 10.27661 0.006301 -0.001646 -0.001584 -In 4.38494 10.24272 10.27661 -0.001646 0.006301 -0.001584 -In 7.30281 7.30281 4.37463 -0.009309 -0.009309 0.005919 -In 7.27365 4.3812 7.328 -0.014488 0.000489 -0.004948 -In 4.3812 7.27365 7.328 0.000489 -0.014488 -0.004948 -In 1.61234 1.61234 10.32698 0.019155 0.019155 0.004187 -In 1.46171 10.27218 1.46868 -0.002279 0.000581 -0.00202 -In 10.27218 1.46171 1.46868 0.000581 -0.002279 -0.00202 -In 1.45422 7.34444 4.42817 0.002743 -0.019214 0.007699 -In 1.47513 4.37989 7.31141 -0.000385 -0.007105 0.000744 -In 7.34444 1.45422 4.42817 -0.019214 0.002743 0.007699 -In 4.37989 1.47513 7.31141 -0.007105 -0.000385 0.000744 -In 7.32115 4.3933 1.45169 -0.00901 -0.002194 -0.006896 -In 4.3933 7.32115 1.45169 -0.002194 -0.00901 -0.006896 -In 10.26527 4.2923 4.28726 -0.002164 -0.008215 -0.000825 -In 4.2923 10.26527 4.28726 -0.008215 -0.002164 -0.000825 -In 4.39589 4.39589 10.26446 0.006665 0.006665 -0.00777 -In 1.47579 1.47579 4.39503 -0.00018 -0.00018 -0.007684 -In 1.47408 4.43704 1.49212 -0.004954 -0.010068 -0.001937 -In 4.43704 1.47408 1.49212 -0.010068 -0.004954 -0.001937 -In 4.38882 4.38882 4.38347 -0.007748 -0.007748 0.006373 -P 7.95607 7.95607 7.92333 -0.002825 -0.002825 0.009213 -P 0.19505 0.19505 8.87932 0.007872 0.007872 0.009865 -P 0.02978 8.7774 0.03883 -0.002102 -0.016166 -0.00291 -P 8.7774 0.02978 0.03883 -0.016166 -0.002102 -0.00291 -P 11.66331 8.80455 5.96594 0.015374 -0.001101 0.005465 -P 0.02403 5.82113 8.81161 0.011463 -0.00855 0.000504 -P 8.80455 11.66331 5.96594 -0.001101 0.015374 0.005465 -P 8.79298 5.87711 0.01026 0.004982 -0.004439 0.011077 -P 5.82113 0.02403 8.81161 -0.00855 0.011463 0.000504 -P 5.87711 8.79298 0.01026 -0.004439 0.004982 0.011077 -P 8.72461 5.66641 5.68756 -0.001546 -0.007353 -0.003762 -P 5.66641 8.72461 5.68756 -0.007353 -0.001546 -0.003762 -P 5.82476 5.82476 8.81485 0.014496 0.014496 0.007675 -P 2.9485 8.78344 8.786 0.005998 0.002744 0.004273 -P 8.78344 2.9485 8.786 0.002744 0.005998 0.004273 -P 8.7819 8.7819 2.94717 -0.003554 -0.003554 -0.000139 -P 2.96114 0.0194 0.04185 0.00496 0.016441 0.012942 -P 0.0194 2.96114 0.04185 0.016441 0.00496 0.012942 -P 0.00088 0.00088 2.95239 0.012886 0.012886 -0.0006 -P 2.9266 0.00514 5.8445 0.004394 0.014207 -0.007415 -P 0.00514 2.9266 5.8445 0.014207 0.004394 -0.007415 -P 2.92343 5.86443 -0.00398 -0.003161 -0.006477 -0.002149 -P 0.00176 5.8768 2.95178 0.005158 -0.00457 -0.001689 -P 5.86443 2.92343 -0.00398 -0.006477 -0.003161 -0.002149 -P 5.8768 0.00176 2.95178 -0.00457 0.005158 -0.001689 -P 2.9146 5.84361 5.84522 0.005008 0.004476 0.015552 -P 5.84361 2.9146 5.84522 0.004476 0.005008 0.015552 -P 5.84355 5.84355 2.90489 0.004414 0.004414 0.004924 -P 2.98349 2.98349 8.76469 -0.000831 -0.000831 -0.019572 -P 2.87523 8.76062 2.88031 -0.000471 -0.002167 -0.003507 -P 8.76062 2.87523 2.88031 -0.002167 -0.000471 -0.003507 -P 2.93132 2.93132 2.91895 0.000338 0.000338 0.019168 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31888599 stress="5.06057 4.24123 3.54704 4.24123 5.06057 3.54704 3.54704 3.54704 1.77469" pbc="T T T" -In 9.7793 9.7793 7.91178 0.013815 0.013815 -0.0473 -In 10.45622 10.45622 10.42054 0.013424 0.013424 -0.047552 -In 10.24696 6.96677 7.15701 0.013328 -0.027108 -0.002906 -In 6.96677 10.24696 7.15701 -0.027108 0.013328 -0.002906 -In 7.32426 7.32426 10.25882 -0.006403 -0.006403 -0.01701 -In 1.50255 10.30619 7.38057 9.9e-5 0.016409 0.022541 -In 1.47465 7.34314 10.24443 0.000118 -0.009206 -0.011911 -In 10.30619 1.50255 7.38057 0.016409 9.9e-5 0.022541 -In 10.24823 7.32526 1.48558 -0.005864 -0.005336 0.005699 -In 7.34314 1.47465 10.24443 -0.009206 0.000118 -0.011911 -In 7.32526 10.24823 1.48558 -0.005336 -0.005864 0.005699 -In 10.24171 10.24171 4.40251 -0.004381 -0.004381 -0.008247 -In 10.24364 4.38487 10.27746 0.001629 -0.002215 -0.003782 -In 4.38487 10.24364 10.27746 -0.002215 0.001629 -0.003782 -In 7.30236 7.30236 4.37458 -0.009043 -0.009043 0.005293 -In 7.27395 4.38148 7.32772 -0.019781 -0.000999 -0.002224 -In 4.38148 7.27395 7.32772 -0.000999 -0.019781 -0.002224 -In 1.61264 1.61264 10.32853 0.024701 0.024701 -0.002796 -In 1.45964 10.27245 1.46669 0.003019 -0.003857 0.006136 -In 10.27245 1.45964 1.46669 -0.003857 0.003019 0.006136 -In 1.45433 7.34412 4.4278 0.005857 -0.013961 0.014161 -In 1.4745 4.37897 7.31147 0.008048 -0.004958 0.002144 -In 7.34412 1.45433 4.4278 -0.013961 0.005857 0.014161 -In 4.37897 1.4745 7.31147 -0.004958 0.008048 0.002144 -In 7.32088 4.39278 1.45145 -0.00492 -0.00162 -0.003014 -In 4.39278 7.32088 1.45145 -0.00162 -0.00492 -0.003014 -In 10.26416 4.29119 4.28656 0.005145 -0.001394 0.007745 -In 4.29119 10.26416 4.28656 -0.001394 0.005145 0.007745 -In 4.39664 4.39664 10.26233 0.004968 0.004968 0.003603 -In 1.47593 1.47593 4.39611 -0.00012 -0.00012 -0.017497 -In 1.47367 4.43843 1.49278 -0.001713 -0.018237 -0.003005 -In 4.43843 1.47367 1.49278 -0.018237 -0.001713 -0.003005 -In 4.38942 4.38942 4.38385 -0.013308 -0.013308 0.004096 -P 7.95777 7.95777 7.92338 -0.013902 -0.013902 0.022312 -P 0.19695 0.19695 8.87919 -0.010605 -0.010605 0.007223 -P 0.02836 8.7766 0.03787 0.00092 -0.018559 -0.002096 -P 8.7766 0.02836 0.03787 -0.018559 0.00092 -0.002096 -P 11.66309 8.80459 5.96631 0.01947 -0.001483 0.003912 -P 0.02479 5.81995 8.81152 0.006385 -0.000318 0.003253 -P 8.80459 11.66309 5.96631 -0.001483 0.01947 0.003912 -P 8.79284 5.87694 0.01071 0.011488 -0.006124 0.012925 -P 5.81995 0.02479 8.81152 -0.000318 0.006385 0.003253 -P 5.87694 8.79284 0.01071 -0.006124 0.011488 0.012925 -P 8.7242 5.66648 5.68735 0.004198 -0.009253 -0.004669 -P 5.66648 8.7242 5.68735 -0.009253 0.004198 -0.004669 -P 5.8259 5.8259 8.8152 0.021325 0.021325 0.003287 -P 2.94937 8.78356 8.78624 0.002185 0.002187 0.006959 -P 8.78356 2.94937 8.78624 0.002187 0.002185 0.006959 -P 8.78146 8.78146 2.94787 -0.000769 -0.000769 -0.004263 -P 2.96067 0.01971 0.04244 0.012346 0.016426 0.016689 -P 0.01971 2.96067 0.04244 0.016426 0.012346 0.016689 -P 0.00078 0.00078 2.95236 0.015193 0.015193 0.001611 -P 2.92684 0.00526 5.84489 0.006477 0.009196 -0.018628 -P 0.00526 2.92684 5.84489 0.009196 0.006477 -0.018628 -P 2.92394 5.86436 -0.00412 -0.004825 -0.012256 -0.004329 -P 0.00136 5.87724 2.95295 0.003142 -0.011071 -0.004431 -P 5.86436 2.92394 -0.00412 -0.012256 -0.004825 -0.004329 -P 5.87724 0.00136 2.95295 -0.011071 0.003142 -0.004431 -P 2.91404 5.84306 5.84572 0.008379 0.008738 0.014855 -P 5.84306 2.91404 5.84572 0.008738 0.008379 0.014855 -P 5.84349 5.84349 2.90428 0.004525 0.004525 0.007342 -P 2.98359 2.98359 8.76496 -0.004645 -0.004645 -0.02041 -P 2.87444 8.76149 2.8796 -0.007291 -0.009315 -0.011413 -P 8.76149 2.87444 2.8796 -0.009315 -0.007291 -0.011413 -P 2.93138 2.93138 2.91896 0.001702 0.001702 0.021087 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3207419 stress="5.01919 4.31174 3.6247 4.31174 5.01919 3.6247 3.6247 3.6247 1.78973" pbc="T T T" -In 9.78229 9.78229 7.90319 -0.000372 -0.000372 -0.049223 -In 10.4554 10.4554 10.4139 0.005477 0.005477 -0.014231 -In 10.24801 6.96348 7.15754 0.001996 -0.008348 -0.002872 -In 6.96348 10.24801 7.15754 -0.008348 0.001996 -0.002872 -In 7.32589 7.32589 10.2596 0.002015 0.002015 0.011981 -In 1.50465 10.30765 7.38185 0.000662 0.012897 0.015551 -In 1.47533 7.34135 10.24352 0.003074 0.002124 -0.005796 -In 10.30765 1.50465 7.38185 0.012897 0.000662 0.015551 -In 10.24779 7.3239 1.48738 -0.004059 0.001596 0.003898 -In 7.34135 1.47533 10.24352 0.002124 0.003074 -0.005796 -In 7.3239 10.24779 1.48738 0.001596 -0.004059 0.003898 -In 10.24139 10.24139 4.40148 0.001596 0.001596 -0.000474 -In 10.24514 4.38454 10.27832 -0.000178 -0.0015 0.004963 -In 4.38454 10.24514 10.27832 -0.0015 -0.000178 0.004963 -In 7.30081 7.30081 4.37504 0.002466 0.002466 0.005668 -In 7.27243 4.38178 7.3271 -0.001599 0.004057 0.009497 -In 4.38178 7.27243 7.3271 0.004057 -0.001599 0.009497 -In 1.61552 1.61552 10.33049 0.009168 0.009168 -0.006778 -In 1.45694 10.27245 1.46441 0.002736 -0.008828 0.003946 -In 10.27245 1.45694 1.46441 -0.008828 0.002736 0.003946 -In 1.45507 7.34228 4.42868 0.007272 -0.001319 0.006796 -In 1.47438 4.37716 7.31176 0.007753 0.003956 -0.004754 -In 7.34228 1.45507 4.42868 -0.001319 0.007272 0.006796 -In 4.37716 1.47438 7.31176 0.003956 0.007753 -0.004754 -In 7.32 4.39188 1.4508 -0.00116 -0.001968 0.000934 -In 4.39188 7.32 1.4508 -0.001968 -0.00116 0.000934 -In 10.26307 4.28944 4.2863 0.004 0.000707 -0.001681 -In 4.28944 10.26307 4.2863 0.000707 0.004 -0.001681 -In 4.39822 4.39822 10.25961 0.00149 0.00149 0.002572 -In 1.47611 1.47611 4.39595 0.002009 0.002009 -0.014623 -In 1.4729 4.43863 1.49343 0.015003 -0.012841 0.008792 -In 4.43863 1.4729 1.49343 -0.012841 0.015003 0.008792 -In 4.38898 4.38898 4.3848 -0.003808 -0.003808 0.006358 -P 7.95885 7.95885 7.92566 0.00142 0.00142 0.00225 -P 0.19866 0.19866 8.87972 0.001415 0.001415 0.01394 -P 0.02639 8.77362 0.03626 -0.00317 0.004845 -0.011157 -P 8.77362 0.02639 0.03626 0.004845 -0.00317 -0.011157 -P 11.6647 8.8045 5.96725 0.012736 0.001765 0.00147 -P 0.02653 5.8182 8.81172 -0.000365 -0.001273 0.002948 -P 8.8045 11.6647 5.96725 0.001765 0.012736 0.00147 -P 8.79376 5.87607 0.01263 0.003459 -0.004241 -0.001137 -P 5.8182 0.02653 8.81172 -0.001273 -0.000365 0.002948 -P 5.87607 8.79376 0.01263 -0.004241 0.003459 -0.001137 -P 8.72401 5.66567 5.68657 0.002414 -0.008535 0.002311 -P 5.66567 8.72401 5.68657 -0.008535 0.002414 0.002311 -P 5.82967 5.82967 8.81604 0.001768 0.001768 -0.004077 -P 2.95085 8.78393 8.78728 -0.000533 -0.003552 0.001978 -P 8.78393 2.95085 8.78728 -0.003552 -0.000533 0.001978 -P 8.78074 8.78074 2.94848 -0.002358 -0.002358 -0.001491 -P 2.96121 0.02179 0.04495 0.003708 -0.001685 0.000205 -P 0.02179 2.96121 0.04495 -0.001685 0.003708 0.000205 -P 0.00215 0.00215 2.95248 0.00059 0.00059 -0.001013 -P 2.92783 0.00636 5.84361 -0.003275 -0.000266 -0.011 -P 0.00636 2.92783 5.84361 -0.000266 -0.003275 -0.011 -P 2.9242 5.86305 -0.00475 -0.00603 -0.015262 -0.003642 -P 0.0011 5.87677 2.9542 0.003303 -0.01414 -0.001532 -P 5.86305 2.9242 -0.00475 -0.015262 -0.00603 -0.003642 -P 5.87677 0.0011 2.9542 -0.01414 0.003303 -0.001532 -P 2.91406 5.84311 5.84791 0.00844 -0.004219 0.004599 -P 5.84311 2.91406 5.84791 -0.004219 0.00844 0.004599 -P 5.84385 5.84385 2.90411 -0.008881 -0.008881 0.007168 -P 2.98327 2.98327 8.76334 0.008257 0.008257 -0.005351 -P 2.87258 8.76183 2.87744 -0.008221 -0.016834 -0.001787 -P 8.76183 2.87258 2.87744 -0.016834 -0.008221 -0.001787 -P 2.93163 2.93163 2.92104 0.002642 0.002642 0.002262 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32108603 stress="4.99598 4.35053 3.6685 4.35053 4.99598 3.6685 3.6685 3.6685 1.79775" pbc="T T T" -In 9.78395 9.78395 7.89839 -0.008405 -0.008405 -0.049861 -In 10.45494 10.45494 10.41019 0.001066 0.001066 0.004243 -In 10.24859 6.96164 7.15784 -0.004258 0.002132 -0.002957 -In 6.96164 10.24859 7.15784 0.002132 -0.004258 -0.002957 -In 7.3268 7.3268 10.26004 0.006654 0.006654 0.028157 -In 1.50582 10.30846 7.38257 0.000801 0.010997 0.011821 -In 1.47571 7.34035 10.24301 0.004634 0.008571 -0.002416 -In 10.30846 1.50582 7.38257 0.010997 0.000801 0.011821 -In 10.24755 7.32314 1.48838 -0.003076 0.005588 0.002749 -In 7.34035 1.47571 10.24301 0.008571 0.004634 -0.002416 -In 7.32314 10.24755 1.48838 0.005588 -0.003076 0.002749 -In 10.24121 10.24121 4.4009 0.004907 0.004907 0.003786 -In 10.24598 4.38436 10.2788 -0.00121 -0.001112 0.009825 -In 4.38436 10.24598 10.2788 -0.001112 -0.00121 0.009825 -In 7.29995 7.29995 4.37529 0.00898 0.00898 0.005912 -In 7.27158 4.38195 7.32675 0.008485 0.006909 0.016139 -In 4.38195 7.27158 7.32675 0.006909 0.008485 0.016139 -In 1.61713 1.61713 10.33159 0.000506 0.000506 -0.009201 -In 1.45543 10.27245 1.46313 0.002684 -0.011606 0.002803 -In 10.27245 1.45543 1.46313 -0.011606 0.002684 0.002803 -In 1.45548 7.34125 4.42916 0.008002 0.005806 0.00278 -In 1.47431 4.37614 7.31192 0.007673 0.009049 -0.00863 -In 7.34125 1.45548 4.42916 0.005806 0.008002 0.00278 -In 4.37614 1.47431 7.31192 0.009049 0.007673 -0.00863 -In 7.31951 4.39137 1.45044 0.000995 -0.002052 0.003168 -In 4.39137 7.31951 1.45044 -0.002052 0.000995 0.003168 -In 10.26245 4.28847 4.28616 0.0035 0.001991 -0.006853 -In 4.28847 10.26245 4.28616 0.001991 0.0035 -0.006853 -In 4.3991 4.3991 10.25808 -0.000462 -0.000462 0.002165 -In 1.47622 1.47622 4.39586 0.003196 0.003196 -0.013237 -In 1.47247 4.43874 1.4938 0.024405 -0.009963 0.015336 -In 4.43874 1.47247 1.4938 -0.009963 0.024405 0.015336 -In 4.38873 4.38873 4.38534 0.001362 0.001362 0.007582 -P 7.95945 7.95945 7.92694 0.009962 0.009962 -0.008998 -P 0.19961 0.19961 8.88001 0.00804 0.00804 0.017662 -P 0.02528 8.77196 0.03537 -0.005381 0.017777 -0.016184 -P 8.77196 0.02528 0.03537 0.017777 -0.005381 -0.016184 -P 11.6656 8.80445 5.96777 0.009099 0.003492 3.1e-5 -P 0.0275 5.81723 8.81183 -0.004145 -0.001804 0.002771 -P 8.80445 11.6656 5.96777 0.003492 0.009099 3.1e-5 -P 8.79428 5.87559 0.01371 -0.001012 -0.003234 -0.008974 -P 5.81723 0.0275 8.81183 -0.001804 -0.004145 0.002771 -P 5.87559 8.79428 0.01371 -0.003234 -0.001012 -0.008974 -P 8.72391 5.66522 5.68614 0.001444 -0.008129 0.006202 -P 5.66522 8.72391 5.68614 -0.008129 0.001444 0.006202 -P 5.83177 5.83177 8.8165 -0.009146 -0.009146 -0.008305 -P 2.95167 8.78414 8.78786 -0.002075 -0.006751 -0.000762 -P 8.78414 2.95167 8.78786 -0.006751 -0.002075 -0.000762 -P 8.78034 8.78034 2.94882 -0.003245 -0.003245 4.3e-5 -P 2.96152 0.02294 0.04635 -0.001188 -0.011836 -0.009003 -P 0.02294 2.96152 0.04635 -0.011836 -0.001188 -0.009003 -P 0.00291 0.00291 2.95254 -0.007552 -0.007552 -0.002508 -P 2.92838 0.00697 5.84289 -0.008692 -0.005556 -0.00679 -P 0.00697 2.92838 5.84289 -0.005556 -0.008692 -0.00679 -P 2.92434 5.86231 -0.00511 -0.006689 -0.016989 -0.003267 -P 0.00095 5.87651 2.95489 0.003377 -0.015877 0.000119 -P 5.86231 2.92434 -0.00511 -0.016989 -0.006689 -0.003267 -P 5.87651 0.00095 2.95489 -0.015877 0.003377 0.000119 -P 2.91407 5.84314 5.84914 0.008417 -0.011478 -0.001114 -P 5.84314 2.91407 5.84914 -0.011478 0.008417 -0.001114 -P 5.84405 5.84405 2.90401 -0.016363 -0.016363 0.007015 -P 2.9831 2.9831 8.76243 0.015412 0.015412 0.003082 -P 2.87154 8.76202 2.87623 -0.008747 -0.021033 0.003565 -P 8.76202 2.87154 2.87623 -0.021033 -0.008747 0.003565 -P 2.93177 2.93177 2.92221 0.003155 0.003155 -0.008254 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32237331 stress="4.99919 4.22822 3.51524 4.22822 4.99919 3.51524 3.51524 3.51524 1.68489" pbc="T T T" -In 9.78517 9.78517 7.88676 0.006538 0.006538 -0.005142 -In 10.45447 10.45447 10.40591 -0.007748 -0.007748 -0.026725 -In 10.24887 6.95952 7.15789 0.000822 0.006767 -0.000226 -In 6.95952 10.24887 7.15789 0.006767 0.000822 -0.000226 -In 7.3287 7.3287 10.2637 0.003598 0.003598 -0.005242 -In 1.50741 10.31071 7.38479 -0.000813 0.005213 0.004704 -In 1.47671 7.34001 10.24209 -0.002128 0.003708 0.006772 -In 10.31071 1.50741 7.38479 0.005213 -0.000813 0.004704 -In 10.2469 7.32278 1.48997 0.010394 0.002572 -0.006783 -In 7.34001 1.47671 10.24209 0.003708 -0.002128 0.006772 -In 7.32278 10.2469 1.48997 0.002572 0.010394 -0.006783 -In 10.24152 10.24152 4.40058 0.003858 0.003858 0.007408 -In 10.24692 4.38401 10.28049 -0.00347 -0.001686 0.000105 -In 4.38401 10.24692 10.28049 -0.001686 -0.00347 0.000105 -In 7.29983 7.29983 4.37626 -0.000425 -0.000425 0.005943 -In 7.27143 4.38293 7.32808 0.009592 0.001644 0.008415 -In 4.38293 7.27143 7.32808 0.001644 0.009592 0.008415 -In 1.61925 1.61925 10.33199 0.003022 0.003022 -0.000763 -In 1.4538 10.27118 1.46181 0.001239 -0.008051 -0.000803 -In 10.27118 1.4538 1.46181 -0.008051 0.001239 -0.000803 -In 1.45689 7.34057 4.43009 -0.000855 -0.005665 0.004195 -In 1.47507 4.37584 7.31117 -0.00366 0.003286 -0.006824 -In 7.34057 1.45689 4.43009 -0.005665 -0.000855 0.004195 -In 4.37584 1.47507 7.31117 0.003286 -0.00366 -0.006824 -In 7.319 4.3905 1.45033 -0.009323 -0.002734 -0.002435 -In 4.3905 7.319 1.45033 -0.002734 -0.009323 -0.002435 -In 10.26205 4.28744 4.28523 -0.008374 -0.007257 -0.010373 -In 4.28744 10.26205 4.28523 -0.007257 -0.008374 -0.010373 -In 4.40018 4.40018 10.25637 0.001665 0.001665 0.004113 -In 1.4767 1.4767 4.39429 -0.002075 -0.002075 -0.006934 -In 1.47461 4.43779 1.49596 0.006254 -0.007127 0.001241 -In 4.43779 1.47461 1.49596 -0.007127 0.006254 0.001241 -In 4.38856 4.38856 4.38686 0.001517 0.001517 0.004891 -P 7.96131 7.96131 7.92758 -0.000513 -0.000513 0.006026 -P 0.20171 0.20171 8.88233 0.000339 0.000339 0.006953 -P 0.02328 8.77178 0.03244 -0.005151 0.008404 -0.005186 -P 8.77178 0.02328 0.03244 0.008404 -0.005151 -0.005186 -P 11.66775 8.80477 5.96844 0.003343 0.004657 -0.001479 -P 0.02828 5.81578 8.81228 -0.006693 0.000475 -0.001657 -P 8.80477 11.66775 5.96844 0.004657 0.003343 -0.001479 -P 8.79483 5.87462 0.0141 -0.00316 -0.000944 0.001882 -P 5.81578 0.02828 8.81228 0.000475 -0.006693 -0.001657 -P 5.87462 8.79483 0.0141 -0.000944 -0.00316 0.001882 -P 8.72393 5.66374 5.68627 -0.000816 -0.003575 0.001043 -P 5.66374 8.72393 5.68627 -0.003575 -0.000816 0.001043 -P 5.83346 5.83346 8.81619 -0.001773 -0.001773 0.010609 -P 2.9525 8.78367 8.78851 0.000498 0.003359 -0.000992 -P 8.78367 2.9525 8.78851 0.003359 0.000498 -0.000992 -P 8.77947 8.77947 2.94926 0.003272 0.003272 0.007814 -P 2.96177 0.02313 0.04715 -0.0066 -0.005199 0.00036 -P 0.02313 2.96177 0.04715 -0.005199 -0.0066 0.00036 -P 0.00306 0.00306 2.95235 -0.009623 -0.009623 -0.010292 -P 2.92813 0.00714 5.84123 -0.007004 -0.002065 0.003442 -P 0.00714 2.92813 5.84123 -0.002065 -0.007004 0.003442 -P 2.92379 5.85951 -0.00592 -0.001497 0.002483 0.000577 -P 0.00113 5.87443 2.9558 0.00724 0.001965 -0.00257 -P 5.85951 2.92379 -0.00592 0.002483 -0.001497 0.000577 -P 5.87443 0.00113 2.9558 0.001965 0.00724 -0.00257 -P 2.91501 5.84192 5.85059 0.008796 0.004088 -0.005043 -P 5.84192 2.91501 5.85059 0.004088 0.008796 -0.005043 -P 5.8425 5.8425 2.90467 -0.003625 -0.003625 0.004553 -P 2.98457 2.98457 8.76161 0.007843 0.007843 0.002822 -P 2.86925 8.75995 2.87507 0.00306 -0.005782 0.00709 -P 8.75995 2.86925 2.87507 -0.005782 0.00306 0.00709 -P 2.93229 2.93229 2.92279 0.003897 0.003897 0.003054 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.322468 stress="5.01458 4.19779 3.47564 4.19779 5.01458 3.47564 3.47564 3.47564 1.66946" pbc="T T T" -In 9.7855 9.7855 7.88358 0.010437 0.010437 0.007997 -In 10.45435 10.45435 10.40473 -0.010038 -0.010038 -0.034594 -In 10.24895 6.95894 7.15791 0.002162 0.008256 0.00053 -In 6.95894 10.24895 7.15791 0.008256 0.002162 0.00053 -In 7.32922 7.32922 10.2647 0.002686 0.002686 -0.014508 -In 1.50785 10.31132 7.38539 -0.001374 0.003495 0.002589 -In 1.47698 7.33992 10.24184 -0.004171 0.002463 0.009438 -In 10.31132 1.50785 7.38539 0.003495 -0.001374 0.002589 -In 10.24673 7.32268 1.4904 0.014154 0.001803 -0.009624 -In 7.33992 1.47698 10.24184 0.002463 -0.004171 0.009438 -In 7.32268 10.24673 1.4904 0.001803 0.014154 -0.009624 -In 10.2416 10.2416 4.40049 0.003576 0.003576 0.008424 -In 10.24717 4.38391 10.28096 -0.00419 -0.001774 -0.002761 -In 4.38391 10.24717 10.28096 -0.001774 -0.00419 -0.002761 -In 7.2998 7.2998 4.37653 -0.002945 -0.002945 0.005811 -In 7.27139 4.3832 7.32844 0.00996 9.6e-5 0.006099 -In 4.3832 7.27139 7.32844 9.6e-5 0.00996 0.006099 -In 1.61983 1.61983 10.33209 0.003553 0.003553 0.001498 -In 1.45335 10.27083 1.46145 0.000939 -0.007004 -0.001705 -In 10.27083 1.45335 1.46145 -0.007004 0.000939 -0.001705 -In 1.45728 7.34039 4.43035 -0.003469 -0.008672 0.004466 -In 1.47528 4.37576 7.31097 -0.006909 0.001779 -0.0062 -In 7.34039 1.45728 4.43035 -0.008672 -0.003469 0.004466 -In 4.37576 1.47528 7.31097 0.001779 -0.006909 -0.0062 -In 7.31885 4.39026 1.4503 -0.012044 -0.002754 -0.003926 -In 4.39026 7.31885 1.4503 -0.002754 -0.012044 -0.003926 -In 10.26195 4.28715 4.28497 -0.011551 -0.009647 -0.011206 -In 4.28715 10.26195 4.28497 -0.009647 -0.011551 -0.011206 -In 4.40047 4.40047 10.2559 0.002146 0.002146 0.004864 -In 1.47683 1.47683 4.39386 -0.003622 -0.003622 -0.004989 -In 1.47519 4.43753 1.49655 0.001137 -0.006241 -0.002773 -In 4.43753 1.47519 1.49655 -0.006241 0.001137 -0.002773 -In 4.38852 4.38852 4.38727 0.001628 0.001628 0.003938 -P 7.96182 7.96182 7.92776 -0.003309 -0.003309 0.01007 -P 0.20229 0.20229 8.88297 -0.001755 -0.001755 0.003989 -P 0.02273 8.77173 0.03164 -0.005028 0.005876 -0.00219 -P 8.77173 0.02273 0.03164 0.005876 -0.005028 -0.00219 -P 11.66834 8.80486 5.96862 0.001835 0.004948 -0.001938 -P 0.0285 5.81539 8.8124 -0.007364 0.001098 -0.002874 -P 8.80486 11.66834 5.96862 0.004948 0.001835 -0.001938 -P 8.79498 5.87436 0.01421 -0.003748 -0.000303 0.004857 -P 5.81539 0.0285 8.8124 0.001098 -0.007364 -0.002874 -P 5.87436 8.79498 0.01421 -0.000303 -0.003748 0.004857 -P 8.72394 5.66334 5.6863 -0.001437 -0.002341 -0.000337 -P 5.66334 8.72394 5.6863 -0.002341 -0.001437 -0.000337 -P 5.83392 5.83392 8.8161 0.000199 0.000199 0.015733 -P 2.95273 8.78354 8.78869 0.001211 0.006106 -0.001036 -P 8.78354 2.95273 8.78869 0.006106 0.001211 -0.001036 -P 8.77923 8.77923 2.94938 0.005047 0.005047 0.009915 -P 2.96184 0.02317 0.04737 -0.008072 -0.003387 0.002897 -P 0.02317 2.96184 0.04737 -0.003387 -0.008072 0.002897 -P 0.0031 0.0031 2.9523 -0.010185 -0.010185 -0.012428 -P 2.92806 0.00719 5.84077 -0.006534 -0.001097 0.006221 -P 0.00719 2.92806 5.84077 -0.001097 -0.006534 0.006221 -P 2.92364 5.85874 -0.00614 -5.5e-5 0.007793 0.001615 -P 0.00118 5.87386 2.95605 0.008308 0.006789 -0.003289 -P 5.85874 2.92364 -0.00614 0.007793 -5.5e-5 0.001615 -P 5.87386 0.00118 2.95605 0.006789 0.008308 -0.003289 -P 2.91527 5.84159 5.85098 0.008906 0.008292 -0.006125 -P 5.84159 2.91527 5.85098 0.008292 0.008906 -0.006125 -P 5.84208 5.84208 2.90484 -0.00017 -0.00017 0.003877 -P 2.98497 2.98497 8.76138 0.005795 0.005795 0.002733 -P 2.86862 8.75939 2.87476 0.006287 -0.001657 0.008042 -P 8.75939 2.86862 2.87476 -0.001657 0.006287 0.008042 -P 2.93244 2.93244 2.92296 0.004087 0.004087 0.006131 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32301858 stress="4.97778 4.22149 3.4652 4.22149 4.97778 3.4652 3.4652 3.4652 1.69944" pbc="T T T" -In 9.78736 9.78736 7.87823 -0.000507 -0.000507 -0.001267 -In 10.45293 10.45293 10.39841 -0.011377 -0.011377 -0.003272 -In 10.24935 6.95876 7.158 -0.004911 0.008674 -0.003457 -In 6.95876 10.24935 7.158 0.008674 -0.004911 -0.003457 -In 7.33056 7.33056 10.26499 0.001362 0.001362 -0.000144 -In 1.50854 10.31294 7.38689 -0.003127 -0.002009 -0.000606 -In 1.47703 7.34002 10.24244 -0.007439 0.001113 0.002017 -In 10.31294 1.50854 7.38689 -0.002009 -0.003127 -0.000606 -In 10.24802 7.32269 1.49014 0.00374 0.002829 -0.002815 -In 7.34002 1.47703 10.24244 0.001113 -0.007439 0.002017 -In 7.32269 10.24802 1.49014 0.002829 0.00374 -0.002815 -In 10.24219 10.24219 4.40129 5.7e-5 5.7e-5 0.00248 -In 10.24719 4.38351 10.28155 -0.002419 0.001546 0.00072 -In 4.38351 10.24719 10.28155 0.001546 -0.002419 0.00072 -In 7.29939 7.29939 4.37773 -0.002656 -0.002656 0.000482 -In 7.27246 4.38374 7.32987 0.001797 0.002317 0.003159 -In 4.38374 7.27246 7.32987 0.002317 0.001797 0.003159 -In 1.62138 1.62138 10.33248 0.003063 0.003063 0.002739 -In 1.45257 10.26933 1.46054 0.000402 -0.007494 0.001676 -In 10.26933 1.45257 1.46054 -0.007494 0.000402 0.001676 -In 1.45764 7.33901 4.43137 -0.00371 -0.00511 0.00234 -In 1.47488 4.3758 7.30985 -0.001605 0.002459 -0.002499 -In 7.33901 1.45764 4.43137 -0.00511 -0.00371 0.00234 -In 4.3758 1.47488 7.30985 0.002459 -0.001605 -0.002499 -In 7.31718 4.38947 1.44978 -0.00598 0.002863 0.002008 -In 4.38947 7.31718 1.44978 0.002863 -0.00598 0.002008 -In 10.26039 4.28548 4.28317 0.003648 0.001287 0.000598 -In 4.28548 10.26039 4.28317 0.001287 0.003648 0.000598 -In 4.4013 4.4013 10.25555 0.001208 0.001208 0.01061 -In 1.47667 1.47667 4.39243 -0.010442 -0.010442 -0.003597 -In 1.47648 4.43629 1.49739 -0.008794 -0.001406 -0.008858 -In 4.43629 1.47648 1.49739 -0.001406 -0.008794 -0.008858 -In 4.38862 4.38862 4.38855 0.003508 0.003508 -0.000822 -P 7.96245 7.96245 7.92927 0.004934 0.004934 -0.003593 -P 0.20322 0.20322 8.88468 0.00337 0.00337 -0.004084 -P 0.02107 8.77232 0.0298 -0.003564 0.006648 -0.005457 -P 8.77232 0.02107 0.0298 0.006648 -0.003564 -0.005457 -P 11.66971 8.8056 5.96876 0.000902 0.00244 0.00228 -P 0.02807 5.81473 8.81231 0.000455 0.004175 0.000374 -P 8.8056 11.66971 5.96876 0.00244 0.000902 0.00228 -P 8.79484 5.8738 0.01499 -0.003621 0.002638 0.005552 -P 5.81473 0.02807 8.81231 0.004175 0.000455 0.000374 -P 5.8738 8.79484 0.01499 0.002638 -0.003621 0.005552 -P 8.72379 5.66227 5.68633 0.006085 0.004147 -6.8e-5 -P 5.66227 8.72379 5.68633 0.004147 0.006085 -6.8e-5 -P 5.83485 5.83485 8.81776 0.002579 0.002579 0.005175 -P 2.95331 8.784 8.78892 -0.007871 0.004089 0.004048 -P 8.784 2.95331 8.78892 0.004089 -0.007871 0.004048 -P 8.77935 8.77935 2.95076 0.003708 0.003708 0.000339 -P 2.96104 0.02288 0.04814 -0.002249 0.001048 0.002653 -P 0.02288 2.96104 0.04814 0.001048 -0.002249 0.002653 -P 0.002 0.002 2.95075 -0.001598 -0.001598 -0.007198 -P 2.92717 0.00715 5.8406 0.000952 -0.002504 -0.00375 -P 0.00715 2.92717 5.8406 -0.002504 0.000952 -0.00375 -P 2.92334 5.85813 -0.00639 -0.002174 0.004371 0.000627 -P 0.00225 5.87353 2.95615 0.000674 0.000818 -0.00174 -P 5.85813 2.92334 -0.00639 0.004371 -0.002174 0.000627 -P 5.87353 0.00225 2.95615 0.000818 0.000674 -0.00174 -P 2.91681 5.84189 5.85105 0.002645 0.008656 0.006612 -P 5.84189 2.91681 5.85105 0.008656 0.002645 0.006612 -P 5.84123 5.84123 2.90565 0.005441 0.005441 -0.000666 -P 2.98644 2.98644 8.76126 -0.002021 -0.002021 -0.005119 -P 2.86811 8.75808 2.87507 -0.003011 -0.005615 -0.005933 -P 8.75808 2.86811 2.87507 -0.005615 -0.003011 -0.005933 -P 2.9332 2.9332 2.92398 0.000567 0.000567 0.008972 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32304328 stress="4.96824 4.22657 3.46257 4.22657 4.96824 3.46257 3.46257 3.46257 1.70726" pbc="T T T" -In 9.78783 9.78783 7.87689 -0.003222 -0.003222 -0.003722 -In 10.45257 10.45257 10.39682 -0.011767 -0.011767 0.004472 -In 10.24945 6.95871 7.15803 -0.006647 0.008767 -0.004446 -In 6.95871 10.24945 7.15803 0.008767 -0.006647 -0.004446 -In 7.33089 7.33089 10.26506 0.001079 0.001079 0.003467 -In 1.50872 10.31335 7.38726 -0.003525 -0.003334 -0.001349 -In 1.47705 7.34004 10.2426 -0.008274 0.000788 0.00024 -In 10.31335 1.50872 7.38726 -0.003334 -0.003525 -0.001349 -In 10.24835 7.3227 1.49008 0.001235 0.003078 -0.001164 -In 7.34004 1.47705 10.2426 0.000788 -0.008274 0.00024 -In 7.3227 10.24835 1.49008 0.003078 0.001235 -0.001164 -In 10.24233 10.24233 4.40149 -0.000774 -0.000774 0.001029 -In 10.2472 4.38341 10.2817 -0.001989 0.002345 0.001607 -In 4.38341 10.2472 10.2817 0.002345 -0.001989 0.001607 -In 7.29929 7.29929 4.37803 -0.00261 -0.00261 -0.000807 -In 7.27273 4.38387 7.33023 -0.000207 0.002869 0.002456 -In 4.38387 7.27273 7.33023 0.002869 -0.000207 0.002456 -In 1.62177 1.62177 10.33258 0.002969 0.002969 0.003069 -In 1.45238 10.26895 1.46031 0.000236 -0.007669 0.002482 -In 10.26895 1.45238 1.46031 -0.007669 0.000236 0.002482 -In 1.45772 7.33867 4.43163 -0.003785 -0.004265 0.00184 -In 1.47478 4.37581 7.30957 -0.000297 0.002643 -0.001612 -In 7.33867 1.45772 4.43163 -0.004265 -0.003785 0.00184 -In 4.37581 1.47478 7.30957 0.002643 -0.000297 -0.001612 -In 7.31676 4.38927 1.44965 -0.004515 0.004261 0.003485 -In 4.38927 7.31676 1.44965 0.004261 -0.004515 0.003485 -In 10.26 4.28506 4.28271 0.007438 0.004004 0.003522 -In 4.28506 10.26 4.28271 0.004004 0.007438 0.003522 -In 4.40151 4.40151 10.25546 0.00101 0.00101 0.012072 -In 1.47663 1.47663 4.39207 -0.012163 -0.012163 -0.003285 -In 1.4768 4.43598 1.4976 -0.011238 -0.000244 -0.010366 -In 4.43598 1.4768 1.4976 -0.000244 -0.011238 -0.010366 -In 4.38864 4.38864 4.38887 0.003987 0.003987 -0.001948 -P 7.9626 7.9626 7.92965 0.007023 0.007023 -0.007061 -P 0.20345 0.20345 8.88511 0.004666 0.004666 -0.006079 -P 0.02065 8.77246 0.02934 -0.003239 0.006855 -0.006303 -P 8.77246 0.02065 0.02934 0.006855 -0.003239 -0.006303 -P 11.67005 8.80579 5.96879 0.000701 0.001811 0.003328 -P 0.02796 5.81457 8.81228 0.002421 0.004943 0.001202 -P 8.80579 11.67005 5.96879 0.001811 0.000701 0.003328 -P 8.7948 5.87366 0.01518 -0.003594 0.003376 0.005746 -P 5.81457 0.02796 8.81228 0.004943 0.002421 0.001202 -P 5.87366 8.7948 0.01518 0.003376 -0.003594 0.005746 -P 8.72375 5.66201 5.68634 0.007997 0.005782 -1.2e-5 -P 5.66201 8.72375 5.68634 0.005782 0.007997 -1.2e-5 -P 5.83508 5.83508 8.81818 0.003204 0.003204 0.00252 -P 2.95346 8.78411 8.78898 -0.010174 0.003581 0.005325 -P 8.78411 2.95346 8.78898 0.003581 -0.010174 0.005325 -P 8.77938 8.77938 2.95111 0.003364 0.003364 -0.00206 -P 2.96084 0.0228 0.04833 -0.000788 0.002164 0.002611 -P 0.0228 2.96084 0.04833 0.002164 -0.000788 0.002611 -P 0.00172 0.00172 2.95036 0.000547 0.000547 -0.005899 -P 2.92695 0.00715 5.84055 0.00283 -0.002864 -0.006275 -P 0.00715 2.92695 5.84055 -0.002864 0.00283 -0.006275 -P 2.92326 5.85797 -0.00645 -0.002733 0.003492 0.000367 -P 0.00251 5.87344 2.95618 -0.001265 -0.000685 -0.00135 -P 5.85797 2.92326 -0.00645 0.003492 -0.002733 0.000367 -P 5.87344 0.00251 2.95618 -0.000685 -0.001265 -0.00135 -P 2.9172 5.84196 5.85107 0.001085 0.008774 0.009852 -P 5.84196 2.9172 5.85107 0.008774 0.001085 0.009852 -P 5.84101 5.84101 2.90585 0.006866 0.006866 -0.001809 -P 2.98681 2.98681 8.76123 -0.003987 -0.003987 -0.007112 -P 2.86799 8.75775 2.87514 -0.005382 -0.006641 -0.009474 -P 8.75775 2.86799 2.87514 -0.006641 -0.005382 -0.009474 -P 2.93339 2.93339 2.92424 -0.00031 -0.00031 0.00973 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32336949 stress="4.96964 4.20816 3.51604 4.20816 4.96964 3.51604 3.51604 3.51604 1.68405" pbc="T T T" -In 9.78852 9.78852 7.87334 0.002223 0.002223 -0.001179 -In 10.45032 10.45032 10.3937 -0.001028 -0.001028 -0.002246 -In 10.24887 6.95967 7.15754 0.006007 0.001808 0.002404 -In 6.95967 10.24887 7.15754 0.001808 0.006007 0.002404 -In 7.3318 7.3318 10.26565 0.00217 0.00217 0.001699 -In 1.50869 10.31388 7.38797 0.000323 0.00122 -0.003794 -In 1.47607 7.3402 10.24297 -0.004497 0.001158 -0.002478 -In 10.31388 1.50869 7.38797 0.00122 0.000323 -0.003794 -In 10.24924 7.32308 1.48978 -0.003006 0.004657 0.003362 -In 7.3402 1.47607 10.24297 0.001158 -0.004497 -0.002478 -In 7.32308 10.24924 1.48978 0.004657 -0.003006 0.003362 -In 10.24258 10.24258 4.40208 0.000618 0.000618 -0.003616 -In 10.24697 4.38347 10.28224 0.00076 0.003504 0.003499 -In 4.38347 10.24697 10.28224 0.003504 0.00076 0.003499 -In 7.29874 7.29874 4.37862 0.006306 0.006306 -0.002386 -In 7.27333 4.38453 7.33135 0.006855 0.002963 0.005433 -In 4.38453 7.27333 7.33135 0.002963 0.006855 0.005433 -In 1.62304 1.62304 10.33318 -0.000616 -0.000616 -0.000594 -In 1.45196 10.26714 1.46008 -0.000831 -6.6e-5 -0.001579 -In 10.26714 1.45196 1.46008 -6.6e-5 -0.000831 -0.001579 -In 1.45747 7.33735 4.43244 -0.001074 0.001439 -0.001185 -In 1.47452 4.37616 7.30872 -0.000207 0.000757 0.000775 -In 7.33735 1.45747 4.43244 0.001439 -0.001074 -0.001185 -In 4.37616 1.47452 7.30872 0.000757 -0.000207 0.000775 -In 7.31524 4.38933 1.44978 0.002112 0.002049 0.002179 -In 4.38933 7.31524 1.44978 0.002049 0.002112 0.002179 -In 10.26 4.28457 4.2821 0.000541 0.000876 -0.003009 -In 4.28457 10.26 4.2821 0.000876 0.000541 -0.003009 -In 4.40212 4.40212 10.25672 -0.004218 -0.004218 -0.000822 -In 1.47506 1.47506 4.39084 -0.005162 -0.005162 0.000554 -In 1.47617 4.43523 1.49683 -0.001295 -0.000406 0.000731 -In 4.43523 1.47617 1.49683 -0.000406 -0.001295 0.000731 -In 4.38918 4.38918 4.38937 0.003553 0.003553 0.003205 -P 7.96382 7.96382 7.92967 -0.001759 -0.001759 -0.000186 -P 0.20456 0.20456 8.88537 -0.001911 -0.001911 0.000694 -P 0.0193 8.77364 0.02751 -0.000207 -0.00279 0.001131 -P 8.77364 0.0193 0.02751 -0.00279 -0.000207 0.001131 -P 11.67094 8.80645 5.96927 -0.001173 -0.000845 -0.00064 -P 0.028 5.81479 8.81238 -0.004829 0.003615 -0.004023 -P 8.80645 11.67094 5.96927 -0.000845 -0.001173 -0.00064 -P 8.79428 5.87374 0.01633 0.000758 0.001982 0.002034 -P 5.81479 0.028 8.81238 0.003615 -0.004829 -0.004023 -P 5.87374 8.79428 0.01633 0.001982 0.000758 0.002034 -P 8.72463 5.66209 5.68636 0.00091 0.001316 -0.002164 -P 5.66209 8.72463 5.68636 0.001316 0.00091 -0.002164 -P 5.83601 5.83601 8.81944 0.000996 0.000996 0.000533 -P 2.95256 8.78481 8.78977 -0.003605 -0.002494 0.004475 -P 8.78481 2.95256 8.78977 -0.002494 -0.003605 0.004475 -P 8.77986 8.77986 2.95166 -0.001672 -0.001672 -0.00373 -P 2.96029 0.0229 0.0491 -0.001431 -0.005723 -0.003163 -P 0.0229 2.96029 0.0491 -0.005723 -0.001431 -0.003163 -P 0.00115 0.00115 2.94875 -0.002511 -0.002511 -0.002727 -P 2.92678 0.00678 5.83969 0.000593 -0.000305 -0.002458 -P 0.00678 2.92678 5.83969 -0.000305 0.000593 -0.002458 -P 2.92275 5.85805 -0.00655 -0.004322 0.001707 0.001058 -P 0.00298 5.87317 2.95608 -0.00509 -0.001079 -0.003174 -P 5.85805 2.92275 -0.00655 0.001707 -0.004322 0.001058 -P 5.87317 0.00298 2.95608 -0.001079 -0.00509 -0.003174 -P 2.91822 5.84321 5.85231 0.00051 0.00099 0.005597 -P 5.84321 2.91822 5.85231 0.00099 0.00051 0.005597 -P 5.84136 5.84136 2.90609 0.002547 0.002547 0.000847 -P 2.98717 2.98717 8.76029 0.001656 0.001656 -0.000962 -P 2.86704 8.75618 2.87417 0.00222 -0.003454 0.002225 -P 8.75618 2.86704 2.87417 -0.003454 0.00222 0.002225 -P 2.93379 2.93379 2.92602 -0.004089 -0.004089 -0.003555 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32337289 stress="4.97207 4.20625 3.52092 4.20625 4.97207 3.52092 3.52092 3.52092 1.68396" pbc="T T T" -In 9.7886 9.7886 7.87295 0.002918 0.002918 -0.001306 -In 10.45007 10.45007 10.39335 -0.00015 -0.00015 -0.003401 -In 10.24881 6.95978 7.15748 0.007322 0.001229 0.003078 -In 6.95978 10.24881 7.15748 0.001229 0.007322 0.003078 -In 7.3319 7.3319 10.26571 0.002474 0.002474 0.001585 -In 1.50869 10.31394 7.38804 0.000758 0.001826 -0.00397 -In 1.47596 7.34022 10.24301 -0.004247 0.001235 -0.002695 -In 10.31394 1.50869 7.38804 0.001826 0.000758 -0.00397 -In 10.24934 7.32312 1.48975 -0.003286 0.004914 0.003804 -In 7.34022 1.47596 10.24301 0.001235 -0.004247 -0.002695 -In 7.32312 10.24934 1.48975 0.004914 -0.003286 0.003804 -In 10.2426 10.2426 4.40215 0.000824 0.000824 -0.004005 -In 10.24694 4.38348 10.2823 0.001027 0.003662 0.003827 -In 4.38348 10.24694 10.2823 0.003662 0.001027 0.003827 -In 7.29868 7.29868 4.37869 0.007198 0.007198 -0.00242 -In 7.27339 4.38461 7.33148 0.007753 0.003121 0.005941 -In 4.38461 7.27339 7.33148 0.003121 0.007753 0.005941 -In 1.62318 1.62318 10.33324 -0.000795 -0.000795 -0.000907 -In 1.45191 10.26694 1.46006 -0.001013 0.000469 -0.002072 -In 10.26694 1.45191 1.46006 0.000469 -0.001013 -0.002072 -In 1.45744 7.33721 4.43253 -0.000831 0.00185 -0.001342 -In 1.47449 4.3762 7.30863 -0.000248 0.000646 0.000841 -In 7.33721 1.45744 4.43253 0.00185 -0.000831 -0.001342 -In 4.3762 1.47449 7.30863 0.000646 -0.000248 0.000841 -In 7.31507 4.38934 1.44979 0.002567 0.001823 0.002053 -In 4.38934 7.31507 1.44979 0.001823 0.002567 0.002053 -In 10.26 4.28452 4.28203 -0.000207 0.000449 -0.003842 -In 4.28452 10.26 4.28203 0.000449 -0.000207 -0.003842 -In 4.40218 4.40218 10.25686 -0.004674 -0.004674 -0.002011 -In 1.47488 1.47488 4.39071 -0.004617 -0.004617 0.000778 -In 1.4761 4.43515 1.49674 -0.000278 -0.000547 0.001828 -In 4.43515 1.4761 1.49674 -0.000547 -0.000278 0.001828 -In 4.38925 4.38925 4.38943 0.003623 0.003623 0.003883 -P 7.96396 7.96396 7.92967 -0.002716 -0.002716 0.000559 -P 0.20468 0.20468 8.88539 -0.002614 -0.002614 0.001385 -P 0.01914 8.77377 0.02731 0.000143 -0.003869 0.001958 -P 8.77377 0.01914 0.02731 -0.003869 0.000143 0.001958 -P 11.67103 8.80652 5.96933 -0.001386 -0.001117 -0.001058 -P 0.02801 5.81482 8.81239 -0.005599 0.00349 -0.004565 -P 8.80652 11.67103 5.96933 -0.001117 -0.001386 -0.001058 -P 8.79423 5.87375 0.01646 0.001247 0.00185 0.001628 -P 5.81482 0.02801 8.81239 0.00349 -0.005599 -0.004565 -P 5.87375 8.79423 0.01646 0.00185 0.001247 0.001628 -P 8.72473 5.6621 5.68636 0.000132 0.000853 -0.002391 -P 5.6621 8.72473 5.68636 0.000853 0.000132 -0.002391 -P 5.83612 5.83612 8.81958 0.000774 0.000774 0.000323 -P 2.95246 8.78489 8.78986 -0.002873 -0.003133 0.004403 -P 8.78489 2.95246 8.78986 -0.003133 -0.002873 0.004403 -P 8.77991 8.77991 2.95173 -0.002194 -0.002194 -0.003919 -P 2.96022 0.02291 0.04918 -0.001464 -0.006552 -0.003784 -P 0.02291 2.96022 0.04918 -0.006552 -0.001464 -0.003784 -P 0.00109 0.00109 2.94857 -0.002844 -0.002844 -0.00235 -P 2.92676 0.00674 5.83959 0.000358 -3.1e-5 -0.002054 -P 0.00674 2.92676 5.83959 -3.1e-5 0.000358 -0.002054 -P 2.9227 5.85806 -0.00656 -0.004472 0.001504 0.001145 -P 0.00303 5.87314 2.95607 -0.005498 -0.001125 -0.003371 -P 5.85806 2.9227 -0.00656 0.001504 -0.004472 0.001145 -P 5.87314 0.00303 2.95607 -0.001125 -0.005498 -0.003371 -P 2.91834 5.84335 5.85245 0.000438 0.000145 0.005137 -P 5.84335 2.91834 5.85245 0.000145 0.000438 0.005137 -P 5.84139 5.84139 2.90612 0.002072 0.002072 0.001137 -P 2.98721 2.98721 8.76018 0.002267 0.002267 -0.000282 -P 2.86693 8.75601 2.87406 0.00305 -0.003108 0.003491 -P 8.75601 2.86693 2.87406 -0.003108 0.00305 0.003491 -P 2.93383 2.93383 2.92622 -0.004518 -0.004518 -0.005032 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.26967562 stress="5.06723 4.13273 4.03718 4.13273 5.06723 4.03718 4.03718 4.03718 2.14241" pbc="T T T" -In 9.74979 9.74979 7.95283 0.059149 0.059149 -0.124129 -In 10.45158 10.45158 10.43744 0.098567 0.098567 -0.005549 -In 10.2474 6.96371 7.14462 0.029004 -0.009333 0.025914 -In 6.96371 10.2474 7.14462 -0.009333 0.029004 0.025914 -In 7.29702 7.29702 10.24853 0.006968 0.006968 0.005234 -In 1.50761 10.3209 7.38061 -0.059639 -0.013294 0.008509 -In 1.47017 7.34582 10.24176 -0.010464 -0.022222 0.013939 -In 10.3209 1.50761 7.38061 -0.013294 -0.059639 0.008509 -In 10.2539 7.32731 1.47807 0.01247 -0.012843 -0.005531 -In 7.34582 1.47017 10.24176 -0.022222 -0.010464 0.013939 -In 7.32731 10.2539 1.47807 -0.012843 0.01247 -0.005531 -In 10.23873 10.23873 4.39997 0.042134 0.042134 0.006366 -In 10.23654 4.37974 10.26377 0.033184 0.053919 0.033032 -In 4.37974 10.23654 10.26377 0.053919 0.033184 0.033032 -In 7.30442 7.30442 4.3791 0.031484 0.031484 0.024451 -In 7.26867 4.37813 7.32967 0.030645 0.034476 0.021692 -In 4.37813 7.26867 7.32967 0.034476 0.030645 0.021692 -In 1.6352 1.6352 10.31095 -0.114427 -0.114427 0.044416 -In 1.50743 10.26916 1.49772 -0.116285 0.02803 -0.06534 -In 10.26916 1.50743 1.49772 0.02803 -0.116285 -0.06534 -In 1.45631 7.32897 4.42481 -0.039243 0.002246 0.015757 -In 1.48474 4.37511 7.31289 -0.08597 0.117262 -0.053971 -In 7.32897 1.45631 4.42481 0.002246 -0.039243 0.015757 -In 4.37511 1.48474 7.31289 0.117262 -0.08597 -0.053971 -In 7.3136 4.40162 1.45471 -0.007427 -0.008638 -0.05124 -In 4.40162 7.3136 1.45471 -0.008638 -0.007427 -0.05124 -In 10.28858 4.2973 4.29593 -0.058008 0.021225 -0.031891 -In 4.2973 10.28858 4.29593 0.021225 -0.058008 -0.031891 -In 4.37341 4.37341 10.2838 0.051255 0.051255 -0.043549 -In 1.47161 1.47161 4.39685 0.011337 0.011337 -0.009579 -In 1.47252 4.41222 1.47433 0.037509 0.080974 0.07227 -In 4.41222 1.47252 1.47433 0.080974 0.037509 0.07227 -In 4.38614 4.38614 4.38535 0.014605 0.014605 0.022524 -P 7.93524 7.93524 7.912 0.017086 0.017086 0.016501 -P 0.20393 0.20393 8.88653 -0.083138 -0.083138 0.004393 -P 0.05621 8.79172 0.05806 -0.040959 -0.051026 -0.016497 -P 8.79172 0.05621 0.05806 -0.051026 -0.040959 -0.016497 -P 11.67067 8.80632 5.96272 -0.009934 -0.007855 0.013732 -P 0.02701 5.81388 8.80647 -0.014583 0.045163 -0.00515 -P 8.80632 11.67067 5.96272 -0.007855 -0.009934 0.013732 -P 8.79468 5.87245 0.0045 -0.024217 0.029915 0.01359 -P 5.81388 0.02701 8.80647 0.045163 -0.014583 -0.00515 -P 5.87245 8.79468 0.0045 0.029915 -0.024217 0.01359 -P 8.72764 5.65386 5.68104 -0.046593 0.064686 0.054008 -P 5.65386 8.72764 5.68104 0.064686 -0.046593 0.054008 -P 5.78966 5.78966 8.82043 0.136812 0.136812 -0.0323 -P 2.94487 8.78529 8.78206 -0.011149 -0.044349 -0.029963 -P 8.78529 2.94487 8.78206 -0.044349 -0.011149 -0.029963 -P 8.78149 8.78149 2.93962 -0.017931 -0.017931 0.018851 -P 2.96183 0.0205 0.02434 -0.0414 -0.012176 0.015435 -P 0.0205 2.96183 0.02434 -0.012176 -0.0414 0.015435 -P 0.00683 0.00683 2.94505 -0.030175 -0.030175 0.031768 -P 2.93817 0.0167 5.8445 -0.102356 0.012024 0.025641 -P 0.0167 2.93817 5.8445 0.012024 -0.102356 0.025641 -P 2.92065 5.85815 11.70134 -0.029468 0.0729 0.062994 -P 0.00671 5.85962 2.93568 0.048052 0.101437 0.006961 -P 5.85815 2.92065 11.70134 0.0729 -0.029468 0.062994 -P 5.85962 0.00671 2.93568 0.101437 0.048052 0.006961 -P 2.91971 5.84031 5.85268 -0.035809 -0.001217 -0.058127 -P 5.84031 2.91971 5.85268 -0.001217 -0.035809 -0.058127 -P 5.84654 5.84654 2.91917 -0.031738 -0.031738 -0.058662 -P 2.99087 2.99087 8.73879 -0.010999 -0.010999 0.153269 -P 2.9075 8.75107 2.90696 -0.097725 -0.001082 -0.064748 -P 8.75107 2.9075 2.90696 -0.001082 -0.097725 -0.064748 -P 2.93036 2.93036 2.92735 -0.02085 -0.02085 -0.056041 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345694 stress="4.95157 4.1816 3.47556 4.1816 4.95157 3.47556 3.47556 3.47556 1.68178" pbc="T T T" -In 9.78923 9.78923 7.8714 -0.000568 -0.000568 -0.002664 -In 10.44917 10.44917 10.39172 0.001953 0.001953 0.004925 -In 10.2495 6.96031 7.15768 -0.003902 -0.000398 -0.004081 -In 6.96031 10.2495 7.15768 -0.000398 -0.003902 -0.004081 -In 7.33256 7.33256 10.26614 0.000881 0.000881 0.000152 -In 1.50878 10.31437 7.38782 0.002953 -0.000217 -0.000842 -In 1.47505 7.34043 10.24283 -0.001727 -0.003472 -0.000595 -In 10.31437 1.50878 7.38782 -0.000217 0.002953 -0.000842 -In 10.24928 7.32388 1.49011 -0.002124 -0.000444 -8.8e-5 -In 7.34043 1.47505 10.24283 -0.003472 -0.001727 -0.000595 -In 7.32388 10.24928 1.49011 -0.000444 -0.002124 -8.8e-5 -In 10.2428 10.2428 4.40188 -0.002278 -0.002278 -0.002822 -In 10.24698 4.38395 10.28298 -0.002383 0.002343 -0.001498 -In 4.38395 10.24698 10.28298 0.002343 -0.002383 -0.001498 -In 7.29936 7.29936 4.37862 0.003153 0.003153 0.00128 -In 7.27459 4.38525 7.33265 0.004734 0.001452 0.001705 -In 4.38525 7.27459 7.33265 0.001452 0.004734 0.001705 -In 1.62357 1.62357 10.33336 -0.001984 -0.001984 -0.003457 -In 1.45162 10.2663 1.45971 0.001945 -0.002249 -0.000239 -In 10.2663 1.45162 1.45971 -0.002249 0.001945 -0.000239 -In 1.45724 7.33693 4.43268 0.00034 -0.002749 -0.00095 -In 1.47436 4.37642 7.30841 -0.001044 -0.000555 0.001434 -In 7.33693 1.45724 4.43268 -0.002749 0.00034 -0.00095 -In 4.37642 1.47436 7.30841 -0.000555 -0.001044 0.001434 -In 7.31479 4.38959 1.4501 0.001184 -0.000211 -0.001945 -In 4.38959 7.31479 1.4501 -0.000211 0.001184 -0.001945 -In 10.25998 4.28439 4.28131 -0.003316 8.2e-5 -0.001342 -In 4.28439 10.25998 4.28131 8.2e-5 -0.003316 -0.001342 -In 4.40184 4.40184 10.2571 0.001059 0.001059 -0.000315 -In 1.47369 1.47369 4.39033 0.001359 0.001359 -9.6e-5 -In 1.47583 4.43479 1.49667 -0.000162 -0.001803 0.001334 -In 4.43479 1.47583 1.49667 -0.001803 -0.000162 0.001334 -In 4.38991 4.38991 4.39011 -0.003009 -0.003009 0.001031 -P 7.96409 7.96409 7.92975 -0.000549 -0.000549 -0.000229 -P 0.20479 0.20479 8.88566 -0.001547 -0.001547 -0.000353 -P 0.01863 8.77374 0.02684 -0.002323 -0.001782 0.00249 -P 8.77374 0.01863 0.02684 -0.001782 -0.002323 0.00249 -P 11.6712 8.80663 5.96939 -0.000758 0.001142 -0.003997 -P 0.02733 5.81534 8.81185 -0.000247 -0.004097 0.001947 -P 8.80663 11.6712 5.96939 0.001142 -0.000758 -0.003997 -P 8.79418 5.87402 0.01711 0.001838 0.002203 0.001103 -P 5.81534 0.02733 8.81185 -0.004097 -0.000247 0.001947 -P 5.87402 8.79418 0.01711 0.002203 0.001838 0.001103 -P 8.72509 5.66224 5.68607 0.002762 0.002797 0.001648 -P 5.66224 8.72509 5.68607 0.002797 0.002762 0.001648 -P 5.83658 5.83658 8.82012 -0.00143 -0.00143 0.004373 -P 2.95175 8.78477 8.79071 0.001795 0.004044 0.00156 -P 8.78477 2.95175 8.79071 0.004044 0.001795 0.00156 -P 8.77982 8.77982 2.95145 0.002279 0.002279 0.001311 -P 2.95982 0.02213 0.04901 0.000101 -0.000229 -0.001621 -P 0.02213 2.95982 0.04901 -0.000229 0.000101 -0.001621 -P 0.00051 0.00051 2.94765 -0.001801 -0.001801 -0.002027 -P 2.92674 0.00659 5.839 0.001296 0.001184 -0.000144 -P 0.00659 2.92674 5.839 0.001184 0.001296 -0.000144 -P 2.92194 5.85827 -0.00646 -0.000931 0.00043 -0.000547 -P 0.00252 5.87289 2.95561 -0.00117 0.002204 -0.000927 -P 5.85827 2.92194 -0.00646 0.00043 -0.000931 -0.000547 -P 5.87289 0.00252 2.95561 0.002204 -0.00117 -0.000927 -P 2.91879 5.84385 5.85357 0.000894 0.00246 0.000851 -P 5.84385 2.91879 5.85357 0.00246 0.000894 0.000851 -P 5.84179 5.84179 2.90635 0.001267 0.001267 0.002786 -P 2.98763 2.98763 8.75978 -0.002733 -0.002733 0.000517 -P 2.86694 8.75501 2.87411 -0.00065 0.003478 0.001759 -P 8.75501 2.86694 2.87411 0.003478 -0.00065 0.001759 -P 2.93343 2.93343 2.92629 -0.000773 -0.000773 0.001556 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345544 stress="4.95153 4.18173 3.47562 4.18173 4.95153 3.47562 3.47562 3.47562 1.68194" pbc="T T T" -In 9.78924 9.78924 7.87136 -0.000549 -0.000549 -0.002988 -In 10.44915 10.44915 10.39167 0.001874 0.001874 0.004918 -In 10.24951 6.96032 7.15768 -0.003993 -0.000281 -0.004216 -In 6.96032 10.24951 7.15768 -0.000281 -0.003993 -0.004216 -In 7.33258 7.33258 10.26615 0.000966 0.000966 0.00018 -In 1.50878 10.31438 7.38782 0.003041 -0.000103 -0.000871 -In 1.47503 7.34044 10.24282 -0.001925 -0.003526 -0.000605 -In 10.31438 1.50878 7.38782 -0.000103 0.003041 -0.000871 -In 10.24928 7.3239 1.49012 -0.002128 -0.000339 -8.3e-5 -In 7.34044 1.47503 10.24282 -0.003526 -0.001925 -0.000605 -In 7.3239 10.24928 1.49012 -0.000339 -0.002128 -8.3e-5 -In 10.24281 10.24281 4.40187 -0.002379 -0.002379 -0.002786 -In 10.24698 4.38397 10.283 -0.002456 0.002421 -0.001464 -In 4.38397 10.24698 10.283 0.002421 -0.002456 -0.001464 -In 7.29937 7.29937 4.37862 0.003103 0.003103 0.001364 -In 7.27462 4.38527 7.33268 0.004909 0.00155 0.001827 -In 4.38527 7.27462 7.33268 0.00155 0.004909 0.001827 -In 1.62358 1.62358 10.33337 -0.001889 -0.001889 -0.00348 -In 1.45162 10.26628 1.4597 0.001925 -0.002531 -0.000288 -In 10.26628 1.45162 1.4597 -0.002531 0.001925 -0.000288 -In 1.45723 7.33692 4.43268 0.000263 -0.002959 -0.000868 -In 1.47435 4.37642 7.3084 -0.001093 -0.000553 0.001411 -In 7.33692 1.45723 4.43268 -0.002959 0.000263 -0.000868 -In 4.37642 1.47435 7.3084 -0.000553 -0.001093 0.001411 -In 7.31479 4.3896 1.45011 0.00105 -0.000188 -0.001938 -In 4.3896 7.31479 1.45011 -0.000188 0.00105 -0.001938 -In 10.25998 4.28439 4.28129 -0.003405 2.8e-5 -0.001461 -In 4.28439 10.25998 4.28129 2.8e-5 -0.003405 -0.001461 -In 4.40183 4.40183 10.25711 0.001058 0.001058 -0.000163 -In 1.47366 1.47366 4.39032 0.00137 0.00137 -0.000169 -In 1.47582 4.43478 1.49666 -0.000265 -0.001944 0.001257 -In 4.43478 1.47582 1.49666 -0.001944 -0.000265 0.001257 -In 4.38992 4.38992 4.39012 -0.002991 -0.002991 0.001155 -P 7.9641 7.9641 7.92975 -0.000522 -0.000522 -0.000238 -P 0.20479 0.20479 8.88567 -0.001531 -0.001531 -0.000438 -P 0.01862 8.77374 0.02683 -0.002372 -0.001769 0.002509 -P 8.77374 0.01862 0.02683 -0.001769 -0.002372 0.002509 -P 11.67121 8.80664 5.96939 -0.000766 0.001174 -0.004052 -P 0.02731 5.81535 8.81184 -0.000134 -0.004232 0.002097 -P 8.80664 11.67121 5.96939 0.001174 -0.000766 -0.004052 -P 8.79418 5.87402 0.01712 0.001848 0.00222 0.001078 -P 5.81535 0.02731 8.81184 -0.004232 -0.000134 0.002097 -P 5.87402 8.79418 0.01712 0.00222 0.001848 0.001078 -P 8.7251 5.66225 5.68606 0.002807 0.002847 0.001733 -P 5.66225 8.7251 5.68606 0.002847 0.002807 0.001733 -P 5.83659 5.83659 8.82013 -0.001461 -0.001461 0.004447 -P 2.95174 8.78477 8.79073 0.001918 0.004181 0.001478 -P 8.78477 2.95174 8.79073 0.004181 0.001918 0.001478 -P 8.77982 8.77982 2.95145 0.002375 0.002375 0.001405 -P 2.95981 0.02211 0.049 0.00016 -8.5e-5 -0.001574 -P 0.02211 2.95981 0.049 -8.5e-5 0.00016 -0.001574 -P 0.00049 0.00049 2.94762 -0.001794 -0.001794 -0.001972 -P 2.92674 0.00658 5.83898 0.001284 0.001182 -9.7e-5 -P 0.00658 2.92674 5.83898 0.001182 0.001284 -9.7e-5 -P 2.92192 5.85828 -0.00645 -0.000858 0.000368 -0.000582 -P 0.00251 5.87288 2.95559 -0.001092 0.002268 -0.000857 -P 5.85828 2.92192 -0.00645 0.000368 -0.000858 -0.000582 -P 5.87288 0.00251 2.95559 0.002268 -0.001092 -0.000857 -P 2.9188 5.84386 5.8536 0.000871 0.00248 0.000725 -P 5.84386 2.9188 5.8536 0.00248 0.000871 0.000725 -P 5.8418 5.8418 2.90636 0.001243 0.001243 0.002802 -P 2.98764 2.98764 8.75977 -0.002853 -0.002853 0.000572 -P 2.86694 8.75498 2.87412 -0.000727 0.003628 0.001715 -P 8.75498 2.86694 2.87412 0.003628 -0.000727 0.001715 -P 2.93342 2.93342 2.92629 -0.000719 -0.000719 0.001645 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32351167 stress="4.95589 4.20527 3.48373 4.20527 4.95589 3.48373 3.48373 3.48373 1.67534" pbc="T T T" -In 9.78944 9.78944 7.87035 0.001001 0.001001 0.001866 -In 10.44901 10.44901 10.39161 0.000726 0.000726 0.001129 -In 10.2493 6.9605 7.15723 0.002912 0.001294 0.001142 -In 6.9605 10.2493 7.15723 0.001294 0.002912 0.001142 -In 7.33297 7.33297 10.26635 0.000124 0.000124 0.000116 -In 1.50919 10.31455 7.38762 0.000452 -8.2e-5 -0.000592 -In 1.47441 7.34008 10.24267 -0.000614 -0.000787 -0.000231 -In 10.31455 1.50919 7.38762 -8.2e-5 0.000452 -0.000592 -In 10.24899 7.32418 1.49026 -0.000212 -0.000937 0.000401 -In 7.34008 1.47441 10.24267 -0.000787 -0.000614 -0.000231 -In 7.32418 10.24899 1.49026 -0.000937 -0.000212 0.000401 -In 10.24259 10.24259 4.40141 0.001019 0.001019 -0.000674 -In 10.24669 4.38447 10.2831 -0.000715 0.000407 0.001534 -In 4.38447 10.24669 10.2831 0.000407 -0.000715 0.001534 -In 7.30005 7.30005 4.37876 -0.000241 -0.000241 0.002249 -In 7.27574 4.38573 7.3334 0.000407 0.001301 0.000598 -In 4.38573 7.27574 7.3334 0.001301 0.000407 0.000598 -In 1.62351 1.62351 10.33298 -0.002618 -0.002618 -0.000132 -In 1.45174 10.2657 1.45952 0.000318 -9.0e-5 -0.000982 -In 10.2657 1.45174 1.45952 -9.0e-5 0.000318 -0.000982 -In 1.45718 7.33643 4.43264 0.0003 -0.002175 -0.000338 -In 1.47416 4.37644 7.30848 0.001095 0.000133 -0.000156 -In 7.33643 1.45718 4.43264 -0.002175 0.0003 -0.000338 -In 4.37644 1.47416 7.30848 0.000133 0.001095 -0.000156 -In 7.3148 4.38968 1.44999 -6.6e-5 -0.00079 -0.000168 -In 4.38968 7.3148 1.44999 -0.00079 -6.6e-5 -0.000168 -In 10.25954 4.28433 4.28081 0.001115 0.001862 0.001973 -In 4.28433 10.25954 4.28081 0.001862 0.001115 0.001973 -In 4.40181 4.40181 10.25719 -0.00149 -0.00149 0.001992 -In 1.47334 1.47334 4.39014 -0.000777 -0.000777 -0.000941 -In 1.47567 4.43439 1.49679 -0.001502 -0.000835 -0.000406 -In 4.43439 1.47567 1.49679 -0.000835 -0.001502 -0.000406 -In 4.38983 4.38983 4.39055 -0.001719 -0.001719 0.000739 -P 7.96409 7.96409 7.92975 -0.000333 -0.000333 0.000589 -P 0.20464 0.20464 8.88573 -0.002026 -0.002026 -0.003163 -P 0.01811 8.77351 0.02695 0.000313 -0.001249 2.0e-6 -P 8.77351 0.01811 0.02695 -0.001249 0.000313 2.0e-6 -P 11.67118 8.80683 5.9689 0.001137 0.00033 -0.001745 -P 0.02701 5.81504 8.81188 -0.001503 -0.000686 -0.002089 -P 8.80683 11.67118 5.9689 0.00033 0.001137 -0.001745 -P 8.79439 5.87441 0.01753 -0.001006 0.000663 -0.000902 -P 5.81504 0.02701 8.81188 -0.000686 -0.001503 -0.002089 -P 5.87441 8.79439 0.01753 0.000663 -0.001006 -0.000902 -P 8.7256 5.66266 5.68616 -0.001855 -0.001 -0.002022 -P 5.66266 8.7256 5.68616 -0.001 -0.001855 -0.002022 -P 5.8366 5.8366 8.82091 0.001196 0.001196 -0.000294 -P 2.95168 8.78524 8.79127 -0.000443 0.000744 0.000924 -P 8.78524 2.95168 8.79127 0.000744 -0.000443 0.000924 -P 8.78008 8.78008 2.95151 7.5e-5 7.5e-5 2.0e-5 -P 2.95967 0.02177 0.04873 0.000848 0.001291 -0.000786 -P 0.02177 2.95967 0.04873 0.001291 0.000848 -0.000786 -P 3.0e-5 3.0e-5 2.94699 0.001158 0.001158 -0.000756 -P 2.92689 0.00667 5.83873 0.002382 9.6e-5 -0.001527 -P 0.00667 2.92689 5.83873 9.6e-5 0.002382 -0.001527 -P 2.9215 5.85841 -0.00648 0.001387 -0.001679 0.000638 -P 0.00216 5.87306 2.9553 0.000622 -0.000358 0.000364 -P 5.85841 2.9215 -0.00648 -0.001679 0.001387 0.000638 -P 5.87306 0.00216 2.9553 -0.000358 0.000622 0.000364 -P 2.9191 5.84438 5.85416 0.001331 0.001462 0.001882 -P 5.84438 2.9191 5.85416 0.001462 0.001331 0.001882 -P 5.84211 5.84211 2.90681 -0.000265 -0.000265 0.001831 -P 2.98746 2.98746 8.75968 -0.000328 -0.000328 0.000653 -P 2.86685 8.75502 2.87435 -0.001179 -0.001411 -0.001213 -P 8.75502 2.86685 2.87435 -0.001411 -0.001179 -0.001213 -P 2.93316 2.93316 2.92652 0.001468 0.001468 0.002172 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3235109 stress="4.95777 4.20619 3.48398 4.20619 4.95777 3.48398 3.48398 3.48398 1.67699" pbc="T T T" -In 9.78945 9.78945 7.87026 0.001117 0.001117 0.002249 -In 10.449 10.449 10.3916 0.000669 0.000669 0.000876 -In 10.24928 6.96052 7.1572 0.00346 0.001429 0.001558 -In 6.96052 10.24928 7.1572 0.001429 0.00346 0.001558 -In 7.333 7.333 10.26637 2.5e-5 2.5e-5 9.5e-5 -In 1.50923 10.31456 7.3876 0.000256 -5.5e-5 -0.000579 -In 1.47436 7.34006 10.24265 -0.000495 -0.000614 -0.000189 -In 10.31456 1.50923 7.3876 -5.5e-5 0.000256 -0.000579 -In 10.24897 7.3242 1.49027 -1.0e-6 -0.001034 0.00041 -In 7.34006 1.47436 10.24265 -0.000614 -0.000495 -0.000189 -In 7.3242 10.24897 1.49027 -0.001034 -1.0e-6 0.00041 -In 10.24257 10.24257 4.40137 0.001315 0.001315 -0.000466 -In 10.24667 4.38451 10.28311 -0.000542 0.000227 0.00176 -In 4.38451 10.24667 10.28311 0.000227 -0.000542 0.00176 -In 7.3001 7.3001 4.37877 -0.000561 -0.000561 0.002316 -In 7.27583 4.38577 7.33346 2.6e-5 0.00126 0.000494 -In 4.38577 7.27583 7.33346 0.00126 2.6e-5 0.000494 -In 1.6235 1.6235 10.33295 -0.00267 -0.00267 0.000138 -In 1.45175 10.26565 1.45951 0.000204 0.000142 -0.00102 -In 10.26565 1.45175 1.45951 0.000142 0.000204 -0.00102 -In 1.45718 7.33639 4.43263 0.000306 -0.00213 -0.000275 -In 1.47415 4.37644 7.30849 0.001304 0.000174 -0.000301 -In 7.33639 1.45718 4.43263 -0.00213 0.000306 -0.000275 -In 4.37644 1.47415 7.30849 0.000174 0.001304 -0.000301 -In 7.31481 4.38969 1.44998 -0.00018 -0.000849 -6.0e-6 -In 4.38969 7.31481 1.44998 -0.000849 -0.00018 -6.0e-6 -In 10.25951 4.28433 4.28077 0.001492 0.002006 0.002253 -In 4.28433 10.25951 4.28077 0.002006 0.001492 0.002253 -In 4.40181 4.40181 10.25719 -0.0017 -0.0017 0.002163 -In 1.47331 1.47331 4.39012 -0.000928 -0.000928 -0.000998 -In 1.47566 4.43435 1.4968 -0.001593 -0.000761 -0.000557 -In 4.43435 1.47566 1.4968 -0.000761 -0.001593 -0.000557 -In 4.38982 4.38982 4.39059 -0.001624 -0.001624 0.000695 -P 7.96409 7.96409 7.92975 -0.00034 -0.00034 0.000644 -P 0.20463 0.20463 8.88573 -0.002043 -0.002043 -0.003351 -P 0.01807 8.77349 0.02696 0.000508 -0.00121 -0.000177 -P 8.77349 0.01807 0.02696 -0.00121 0.000508 -0.000177 -P 11.67118 8.80685 5.96886 0.001231 0.000224 -0.001576 -P 0.02699 5.81502 8.81188 -0.001586 -0.000405 -0.002364 -P 8.80685 11.67118 5.96886 0.000224 0.001231 -0.001576 -P 8.79441 5.87444 0.01756 -0.001222 0.000563 -0.001076 -P 5.81502 0.02699 8.81188 -0.000405 -0.001586 -0.002364 -P 5.87444 8.79441 0.01756 0.000563 -0.001222 -0.001076 -P 8.72565 5.6627 5.68616 -0.002182 -0.001255 -0.002291 -P 5.6627 8.72565 5.68616 -0.001255 -0.002182 -0.002291 -P 5.8366 5.8366 8.82097 0.001434 0.001434 -0.000653 -P 2.95168 8.78528 8.79132 -0.000546 0.000477 0.000816 -P 8.78528 2.95168 8.79132 0.000477 -0.000546 0.000816 -P 8.7801 8.7801 2.95151 -9.1e-5 -9.1e-5 -7.6e-5 -P 2.95966 0.02175 0.04871 0.000917 0.001386 -0.000697 -P 0.02175 2.95966 0.04871 0.001386 0.000917 -0.000697 -P -1.0e-5 -1.0e-5 2.94694 0.001361 0.001361 -0.000612 -P 2.9269 0.00668 5.8387 0.002428 -2.1e-5 -0.001596 -P 0.00668 2.9269 5.8387 -2.1e-5 0.002428 -0.001596 -P 2.92147 5.85842 -0.00649 0.001572 -0.00184 0.000712 -P 0.00213 5.87308 2.95527 0.000738 -0.000558 0.000479 -P 5.85842 2.92147 -0.00649 -0.00184 0.001572 0.000712 -P 5.87308 0.00213 2.95527 -0.000558 0.000738 0.000479 -P 2.91913 5.84442 5.8542 0.001306 0.001347 0.001894 -P 5.84442 2.91913 5.8542 0.001347 0.001306 0.001894 -P 5.84214 5.84214 2.90685 -0.000366 -0.000366 0.001691 -P 2.98745 2.98745 8.75967 -0.000156 -0.000156 0.000672 -P 2.86685 8.75503 2.87437 -0.001182 -0.001763 -0.001456 -P 8.75503 2.86685 2.87437 -0.001763 -0.001182 -0.001456 -P 2.93314 2.93314 2.92654 0.001598 0.001598 0.002184 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2717447 stress="5.08657 3.85284 3.69956 3.85284 5.08657 3.69956 3.69956 3.69956 2.06852" pbc="T T T" -In 9.74921 9.74921 7.95064 0.076363 0.076363 -0.093933 -In 10.4524 10.4524 10.43946 0.092163 0.092163 -0.045162 -In 10.24717 6.96354 7.14453 0.036767 -0.006577 0.030435 -In 6.96354 10.24717 7.14453 -0.006577 0.036767 0.030435 -In 7.29675 7.29675 10.2483 0.013333 0.013333 0.010716 -In 1.50728 10.32084 7.38059 -0.058498 -0.013364 0.009841 -In 1.47008 7.34562 10.24187 -0.00958 -0.020253 0.013147 -In 10.32084 1.50728 7.38059 -0.013364 -0.058498 0.009841 -In 10.25401 7.3271 1.47795 0.011607 -0.009752 -0.003584 -In 7.34562 1.47008 10.24187 -0.020253 -0.00958 0.013147 -In 7.3271 10.25401 1.47795 -0.009752 0.011607 -0.003584 -In 10.2393 10.2393 4.40011 0.03426 0.03426 0.004245 -In 10.23724 4.38066 10.2645 0.022497 0.040701 0.021926 -In 4.38066 10.23724 10.2645 0.040701 0.022497 0.021926 -In 7.30524 7.30524 4.37982 0.018278 0.018278 0.012958 -In 7.26944 4.37915 7.33055 0.018617 0.017609 0.006351 -In 4.37915 7.26944 7.33055 0.017609 0.018617 0.006351 -In 1.63484 1.63484 10.31092 -0.118218 -0.118218 0.049785 -In 1.50718 10.26893 1.49746 -0.122262 0.035969 -0.066352 -In 10.26893 1.50718 1.49746 0.035969 -0.122262 -0.066352 -In 1.45624 7.32885 4.42476 -0.041433 0.005311 0.018487 -In 1.48463 4.37643 7.31282 -0.091355 0.100927 -0.056878 -In 7.32885 1.45624 4.42476 0.005311 -0.041433 0.018487 -In 4.37643 1.48463 7.31282 0.100927 -0.091355 -0.056878 -In 7.31345 4.4017 1.45443 -0.004719 -0.011094 -0.05016 -In 4.4017 7.31345 1.45443 -0.011094 -0.004719 -0.05016 -In 10.29122 4.30045 4.29835 -0.105966 -0.032298 -0.074246 -In 4.30045 10.29122 4.29835 -0.032298 -0.105966 -0.074246 -In 4.37721 4.37721 10.28716 -0.007815 -0.007815 -0.099133 -In 1.47176 1.47176 4.39732 0.009587 0.009587 -0.020529 -In 1.47354 4.41366 1.47555 0.021245 0.060073 0.055451 -In 4.41366 1.47354 1.47555 0.060073 0.021245 0.055451 -In 4.387 4.387 4.38615 -0.001154 -0.001154 0.00889 -P 7.93569 7.93569 7.91203 0.009225 0.009225 0.017573 -P 0.20377 0.20377 8.88648 -0.088263 -0.088263 0.006016 -P 0.05602 8.79188 0.05791 -0.041082 -0.059533 -0.015222 -P 8.79188 0.05602 0.05791 -0.059533 -0.041082 -0.015222 -P 11.67071 8.8065 5.9629 -0.011606 -0.01235 0.011324 -P 0.0271 5.81393 8.80645 -0.017895 0.048464 -0.005055 -P 8.8065 11.67071 5.9629 -0.01235 -0.011606 0.011324 -P 8.7947 5.87253 0.00463 -0.026986 0.031076 0.012245 -P 5.81393 0.0271 8.80645 0.048464 -0.017895 -0.005055 -P 5.87253 8.7947 0.00463 0.031076 -0.026986 0.012245 -P 8.72776 5.65426 5.68142 -0.053764 0.062706 0.051292 -P 5.65426 8.72776 5.68142 0.062706 -0.053764 0.051292 -P 5.7903 5.7903 8.82061 0.136802 0.136802 -0.039374 -P 2.94436 8.78444 8.78125 -0.00238 -0.031549 -0.01663 -P 8.78444 2.94436 8.78125 -0.031549 -0.00238 -0.01663 -P 8.78099 8.78099 2.93973 -0.009406 -0.009406 0.018073 -P 2.96079 0.01963 0.02356 -0.025025 0.003569 0.031778 -P 0.01963 2.96079 0.02356 0.003569 -0.025025 0.031778 -P 0.0064 0.0064 2.94551 -0.02405 -0.02405 0.025203 -P 2.93726 0.01661 5.84416 -0.093309 0.01458 0.034964 -P 0.01661 2.93726 5.84416 0.01458 -0.093309 0.034964 -P 2.9207 5.85818 11.70175 -0.033481 0.079336 0.060378 -P 0.007 5.8598 2.93602 0.046784 0.107642 8.5e-5 -P 5.85818 2.9207 11.70175 0.079336 -0.033481 0.060378 -P 5.8598 0.007 2.93602 0.107642 0.046784 8.5e-5 -P 2.9186 5.83937 5.85168 -0.017262 0.017197 -0.044165 -P 5.83937 2.9186 5.85168 0.017197 -0.017262 -0.044165 -P 5.84557 5.84557 2.91821 -0.015524 -0.015524 -0.045319 -P 2.98705 2.98705 8.7362 0.052476 0.052476 0.202883 -P 2.9038 8.74829 2.90367 -0.0408 0.043804 -0.013742 -P 8.74829 2.9038 2.90367 0.043804 -0.0408 -0.013742 -P 2.92971 2.92971 2.92609 -0.010364 -0.010364 -0.036233 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.28997745 stress="5.06329 4.026 3.63902 4.026 5.06329 3.63902 3.63902 3.63902 1.99842" pbc="T T T" -In 9.7527 9.7527 7.94502 0.054684 0.054684 -0.070931 -In 10.4573 10.4573 10.43817 0.043518 0.043518 -0.025133 -In 10.24887 6.96313 7.14598 0.007176 0.010977 0.022418 -In 6.96313 10.24887 7.14598 0.010977 0.007176 0.022418 -In 7.29728 7.29728 10.24872 0.037097 0.037097 0.019584 -In 1.50425 10.32016 7.38106 -0.036298 -0.029746 0.010736 -In 1.46957 7.34454 10.24256 -2.4e-5 -0.006441 0.005559 -In 10.32016 1.50425 7.38106 -0.029746 -0.036298 0.010736 -In 10.25462 7.32652 1.47772 -0.010948 -0.000143 0.00466 -In 7.34454 1.46957 10.24256 -0.006441 -2.4e-5 0.005559 -In 7.32652 10.25462 1.47772 -0.000143 -0.010948 0.00466 -In 10.24125 10.24125 4.40038 0.005581 0.005581 0.004854 -In 10.23867 4.38308 10.26591 0.001724 0.013224 0.012361 -In 4.38308 10.23867 10.26591 0.013224 0.001724 0.012361 -In 7.30651 7.30651 4.38078 -0.004135 -0.004135 -0.010381 -In 7.27071 4.38048 7.33127 0.000428 -0.002108 -0.012122 -In 4.38048 7.27071 7.33127 -0.002108 0.000428 -0.012122 -In 1.62886 1.62886 10.31336 -0.078365 -0.078365 0.022042 -In 1.50104 10.27059 1.49408 -0.0939 0.014569 -0.048217 -In 10.27059 1.50104 1.49408 0.014569 -0.0939 -0.048217 -In 1.45417 7.32905 4.42565 -0.015732 0.031203 0.015519 -In 1.48008 4.382 7.30998 -0.030403 0.027491 -0.009877 -In 7.32905 1.45417 4.42565 0.031203 -0.015732 0.015519 -In 4.382 1.48008 7.30998 0.027491 -0.030403 -0.009877 -In 7.31315 4.40119 1.45183 0.016033 -0.013703 -0.016238 -In 4.40119 7.31315 1.45183 -0.013703 0.016033 -0.016238 -In 10.28722 4.3003 4.29581 -0.077964 -0.026556 -0.044366 -In 4.3003 10.28722 4.29581 -0.026556 -0.077964 -0.044366 -In 4.37856 4.37856 10.28383 0.025806 0.025806 -0.054238 -In 1.4723 1.4723 4.39653 0.007693 0.007693 -0.029211 -In 1.47506 4.41728 1.47883 0.000211 0.034153 0.028332 -In 4.41728 1.47506 1.47883 0.034153 0.000211 0.028332 -In 4.38734 4.38734 4.38696 -0.011623 -0.011623 -0.012847 -P 7.93635 7.93635 7.91291 0.030044 0.030044 0.014099 -P 0.19936 0.19936 8.88674 -0.043932 -0.043932 -0.0034 -P 0.05391 8.78902 0.05709 -0.046176 -0.032725 -0.03287 -P 8.78902 0.05391 0.05709 -0.032725 -0.046176 -0.03287 -P 11.67016 8.80597 5.96353 -0.012503 -0.008615 0.005465 -P 0.02626 5.81634 8.80619 -0.013976 0.036094 0.012587 -P 8.80597 11.67016 5.96353 -0.008615 -0.012503 0.005465 -P 8.79338 5.8741 0.00529 -0.011767 0.020285 0.008868 -P 5.81634 0.02626 8.80619 0.036094 -0.013976 0.012587 -P 5.8741 8.79338 0.00529 0.020285 -0.011767 0.008868 -P 8.72518 5.65752 5.68412 -0.013618 0.034298 0.025024 -P 5.65752 8.72518 5.68412 0.034298 -0.013618 0.025024 -P 5.79732 5.79732 8.81875 0.073022 0.073022 -0.01521 -P 2.94401 8.78249 8.78006 0.001343 -0.001102 0.007817 -P 8.78249 2.94401 8.78006 -0.001102 0.001343 0.007817 -P 8.7803 8.7803 2.94068 0.008932 0.008932 0.0102 -P 2.95908 0.0194 0.02477 0.00709 0.007359 0.045717 -P 0.0194 2.95908 0.02477 0.007359 0.00709 0.045717 -P 0.00502 0.00502 2.94696 -0.007949 -0.007949 0.016366 -P 2.93225 0.01728 5.84572 -0.041363 -0.016033 0.008903 -P 0.01728 2.93225 5.84572 -0.016033 -0.041363 0.008903 -P 2.91908 5.86209 11.70491 -0.007641 0.031618 0.013912 -P 0.00943 5.86518 2.93619 0.005719 0.053242 0.016205 -P 5.86209 2.91908 11.70491 0.031618 -0.007641 0.013912 -P 5.86518 0.00943 2.93619 0.053242 0.005719 0.016205 -P 2.91725 5.83978 5.84905 0.005383 0.029389 -0.018694 -P 5.83978 2.91725 5.84905 0.029389 0.005383 -0.018694 -P 5.84436 5.84436 2.91554 0.00244 0.00244 -0.021243 -P 2.98787 2.98787 8.74499 0.012978 0.012978 0.085071 -P 2.9001 8.74916 2.90149 -0.036262 0.038143 -0.023073 -P 8.74916 2.9001 2.90149 0.038143 -0.036262 -0.023073 -P 2.92891 2.92891 2.92373 0.002806 0.002806 -0.006874 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.29665137 stress="5.06153 4.20162 3.57668 4.20162 5.06153 3.57668 3.57668 3.57668 1.95414" pbc="T T T" -In 9.75636 9.75636 7.93914 0.032098 0.032098 -0.047357 -In 10.46244 10.46244 10.43681 -0.009002 -0.009002 -0.001189 -In 10.25066 6.96271 7.14751 -0.023946 0.029445 0.013717 -In 6.96271 10.25066 7.14751 0.029445 -0.023946 0.013717 -In 7.29784 7.29784 10.24915 0.062393 0.062393 0.029655 -In 1.50108 10.31944 7.38155 -0.012893 -0.046807 0.011573 -In 1.46903 7.3434 10.24329 0.009987 0.007907 -0.002314 -In 10.31944 1.50108 7.38155 -0.046807 -0.012893 0.011573 -In 10.25527 7.32592 1.47748 -0.034602 0.009728 0.013349 -In 7.3434 1.46903 10.24329 0.007907 0.009987 -0.002314 -In 7.32592 10.25527 1.47748 0.009728 -0.034602 0.013349 -In 10.24329 10.24329 4.40067 -0.024553 -0.024553 0.005925 -In 10.24017 4.38561 10.26738 -0.019628 -0.015117 0.002855 -In 4.38561 10.24017 10.26738 -0.015117 -0.019628 0.002855 -In 7.30785 7.30785 4.38179 -0.02719 -0.02719 -0.034588 -In 7.27203 4.38187 7.33202 -0.01844 -0.022589 -0.031059 -In 4.38187 7.27203 7.33202 -0.022589 -0.01844 -0.031059 -In 1.62261 1.62261 10.31591 -0.036708 -0.036708 -0.006931 -In 1.49463 10.27233 1.49054 -0.064314 -0.007711 -0.029475 -In 10.27233 1.49463 1.49054 -0.007711 -0.064314 -0.029475 -In 1.452 7.32927 4.42658 0.011246 0.058602 0.012895 -In 1.47532 4.38783 7.30702 0.030638 -0.047082 0.036711 -In 7.32927 1.452 4.42658 0.058602 0.011246 0.012895 -In 4.38783 1.47532 7.30702 -0.047082 0.030638 0.036711 -In 7.31284 4.40066 1.44912 0.037907 -0.01591 0.019145 -In 4.40066 7.31284 1.44912 -0.01591 0.037907 0.019145 -In 10.28304 4.30015 4.29315 -0.049737 -0.020305 -0.013864 -In 4.30015 10.28304 4.29315 -0.020305 -0.049737 -0.013864 -In 4.37998 4.37998 10.28035 0.061443 0.061443 -0.007254 -In 1.47286 1.47286 4.3957 0.005797 0.005797 -0.038476 -In 1.47664 4.42106 1.48227 -0.021093 0.007715 0.000768 -In 4.42106 1.47664 1.48227 0.007715 -0.021093 0.000768 -In 4.3877 4.3877 4.38781 -0.022421 -0.022421 -0.035432 -P 7.93704 7.93704 7.91383 0.051634 0.051634 0.010403 -P 0.19474 0.19474 8.88703 0.003804 0.003804 -0.015054 -P 0.05171 8.78604 0.05624 -0.051503 -0.004322 -0.051603 -P 8.78604 0.05171 0.05624 -0.004322 -0.051503 -0.051603 -P 11.66958 8.80542 5.9642 -0.013383 -0.004808 -0.000812 -P 0.02538 5.81886 8.80591 -0.009677 0.022989 0.03138 -P 8.80542 11.66958 5.9642 -0.004808 -0.013383 -0.000812 -P 8.792 5.87574 0.00599 0.004197 0.009 0.005407 -P 5.81886 0.02538 8.80591 0.022989 -0.009677 0.03138 -P 5.87574 8.792 0.00599 0.009 0.004197 0.005407 -P 8.72247 5.66094 5.68694 0.028196 0.004869 -0.002182 -P 5.66094 8.72247 5.68694 0.004869 0.028196 -0.002182 -P 5.80467 5.80467 8.81681 0.006412 0.006412 0.008513 -P 2.94365 8.78046 8.77881 0.00479 0.030371 0.033078 -P 8.78046 2.94365 8.77881 0.030371 0.00479 0.033078 -P 8.77958 8.77958 2.94166 0.02809 0.02809 0.001822 -P 2.9573 0.01916 0.02603 0.040301 0.010836 0.059908 -P 0.01916 2.9573 0.02603 0.010836 0.040301 0.059908 -P 0.00357 0.00357 2.94848 0.009181 0.009181 0.006852 -P 2.92701 0.01798 5.84735 0.012289 -0.046984 -0.016965 -P 0.01798 2.92701 5.84735 -0.046984 0.012289 -0.016965 -P 2.91738 5.86619 0.0007 0.018065 -0.017804 -0.03432 -P 0.01198 5.87081 2.93636 -0.037274 -0.003544 0.032012 -P 5.86619 2.91738 0.0007 -0.017804 0.018065 -0.03432 -P 5.87081 0.01198 2.93636 -0.003544 -0.037274 0.032012 -P 2.91583 5.84022 5.84629 0.028806 0.041863 0.007689 -P 5.84022 2.91583 5.84629 0.041863 0.028806 0.007689 -P 5.84309 5.84309 2.91275 0.020825 0.020825 0.003617 -P 2.98874 2.98874 8.75418 -0.029096 -0.029096 -0.034766 -P 2.89623 8.75008 2.8992 -0.031503 0.032195 -0.032573 -P 8.75008 2.89623 2.8992 0.032195 -0.031503 -0.032573 -P 2.92806 2.92806 2.92127 0.016328 0.016328 0.023621 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" -In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 -In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 -In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 -In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 -In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 -In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 -In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 -In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 -In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 -In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 -In 7.32629 10.25344 1.47819 0.005769 -0.021533 0.014158 -In 10.24254 10.24254 4.40112 -0.0124 -0.0124 0.005075 -In 10.23952 4.3856 10.26807 -0.004872 -0.010846 0.012979 -In 4.3856 10.23952 10.26807 -0.010846 -0.004872 0.012979 -In 7.3067 7.3067 4.38009 -0.015052 -0.015052 -0.022065 -In 7.2714 4.38102 7.33043 -0.002678 -0.008888 -0.011325 -In 4.38102 7.2714 7.33043 -0.008888 -0.002678 -0.011325 -In 1.61823 1.61823 10.31639 -0.004596 -0.004596 0.008864 -In 1.48855 10.27249 1.48755 -0.047763 -0.008838 -0.030308 -In 10.27249 1.48855 1.48755 -0.008838 -0.047763 -0.030308 -In 1.45191 7.33283 4.42767 0.013207 0.040392 0.002918 -In 1.47548 4.38707 7.30816 0.021495 -0.036378 0.021869 -In 7.33283 1.45191 4.42767 0.040392 0.013207 0.002918 -In 4.38707 1.47548 7.30816 -0.036378 0.021495 0.021869 -In 7.31498 4.39952 1.44931 0.024338 -0.013692 0.018551 -In 4.39952 7.31498 1.44931 -0.013692 0.024338 0.018551 -In 10.27861 4.29889 4.29139 -0.02282 -0.012569 -0.000511 -In 4.29889 10.27861 4.29139 -0.012569 -0.02282 -0.000511 -In 4.38414 4.38414 10.27869 0.030605 0.030605 -0.01482 -In 1.4734 1.4734 4.39312 0.004617 0.004617 -0.005158 -In 1.47594 4.42285 1.48352 -0.009797 0.018269 0.008382 -In 4.42285 1.47594 1.48352 0.018269 -0.009797 0.008382 -In 4.38649 4.38649 4.38599 -0.002236 -0.002236 -0.016869 -P 7.94035 7.94035 7.91477 0.03547 0.03547 0.020918 -P 0.19335 0.19335 8.88623 0.005798 0.005798 -0.020134 -P 0.04787 8.78473 0.05287 -0.039117 -0.005902 -0.035425 -P 8.78473 0.04787 0.05287 -0.005902 -0.039117 -0.035425 -P 11.66858 8.80494 5.96439 -0.012691 -0.000283 -0.00038 -P 0.0245 5.82111 8.80769 -0.004998 0.003836 0.016079 -P 8.80494 11.66858 5.96439 -0.000283 -0.012691 -0.00038 -P 8.79177 5.87685 0.00655 0.008838 -0.001583 0.005568 -P 5.82111 0.0245 8.80769 0.003836 -0.004998 0.016079 -P 5.87685 8.79177 0.00655 -0.001583 0.008838 0.005568 -P 8.72319 5.66243 5.6878 0.018372 0.000851 -0.007605 -P 5.66243 8.72319 5.6878 0.000851 0.018372 -0.007605 -P 5.80763 5.80763 8.81664 0.017236 0.017236 -7.2e-5 -P 2.9438 8.78155 8.78034 0.008463 0.014406 0.021664 -P 8.78155 2.9438 8.78034 0.014406 0.008463 0.021664 -P 8.781 8.781 2.94211 0.011459 0.011459 0.006112 -P 2.95907 0.01972 0.03004 0.019839 -0.000466 0.032114 -P 0.01972 2.95907 0.03004 -0.000466 0.019839 0.032114 -P 0.00361 0.00361 2.94941 -0.001109 -0.001109 0.004658 -P 2.9259 0.01544 5.84691 0.017273 -0.036717 -0.016085 -P 0.01544 2.9259 5.84691 -0.036717 0.017273 -0.016085 -P 2.91786 5.86656 -0.00018 0.01879 -0.019606 -0.023537 -P 0.01066 5.87257 2.93832 -0.033496 -0.008573 0.031884 -P 5.86656 2.91786 -0.00018 -0.019606 0.01879 -0.023537 -P 5.87257 0.01066 2.93832 -0.008573 -0.033496 0.031884 -P 2.91704 5.84286 5.84578 0.005454 0.010343 0.00461 -P 5.84286 2.91704 5.84578 0.010343 0.005454 0.00461 -P 5.84389 5.84389 2.91198 0.006221 0.006221 -0.005909 -P 2.98731 2.98731 8.75534 -0.017334 -0.017334 -0.008265 -P 2.893 8.75232 2.89646 -0.034881 0.018026 -0.035874 -P 8.75232 2.893 2.89646 0.018026 -0.034881 -0.035874 -P 2.92874 2.92874 2.92181 0.011328 0.011328 0.003097 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30941731 stress="5.18013 4.47655 3.95442 4.47655 5.18013 3.95442 3.95442 3.95442 1.78742" pbc="T T T" -In 9.76508 9.76508 7.9258 0.041914 0.041914 0.016984 -In 10.46589 10.46589 10.43532 -0.044961 -0.044961 -0.067177 -In 10.24847 6.9671 7.1512 0.002029 -0.007819 0.013856 -In 6.9671 10.24847 7.1512 -0.007819 0.002029 0.013856 -In 7.30852 7.30852 10.2544 0.034324 0.034324 -0.030882 -In 1.49595 10.31115 7.38391 0.029951 -0.002089 -0.016141 -In 1.47014 7.3436 10.24361 0.016646 0.011531 -3.2e-5 -In 10.31115 1.49595 7.38391 -0.002089 0.029951 -0.016141 -In 10.25026 7.32693 1.47942 0.001235 -0.001025 0.015668 -In 7.3436 1.47014 10.24361 0.011531 0.016646 -3.2e-5 -In 7.32693 10.25026 1.47942 -0.001025 0.001235 0.015668 -In 10.24125 10.24125 4.40191 0.008926 0.008926 0.003666 -In 10.23841 4.38559 10.26926 0.020838 -0.003259 0.030664 -In 4.38559 10.23841 10.26926 -0.003259 0.020838 0.030664 -In 7.3047 7.3047 4.37714 0.006205 0.006205 8.0e-5 -In 7.27031 4.37954 7.32769 0.025009 0.015651 0.023382 -In 4.37954 7.27031 7.32769 0.015651 0.025009 0.023382 -In 1.61064 1.61064 10.31723 0.051127 0.051127 0.03731 -In 1.47802 10.27275 1.48235 -0.018512 -0.010495 -0.032102 -In 10.27275 1.47802 1.48235 -0.010495 -0.018512 -0.032102 -In 1.45175 7.33901 4.42957 0.016764 0.009072 -0.014543 -In 1.47575 4.38576 7.31015 0.005534 -0.018106 -0.00338 -In 7.33901 1.45175 4.42957 0.009072 0.016764 -0.014543 -In 4.38576 1.47575 7.31015 -0.018106 0.005534 -0.00338 -In 7.3187 4.39756 1.44963 0.000851 -0.009915 0.017371 -In 4.39756 7.3187 1.44963 -0.009915 0.000851 0.017371 -In 10.27094 4.2967 4.28834 0.024146 0.001305 0.022885 -In 4.2967 10.27094 4.28834 0.001305 0.024146 0.022885 -In 4.39134 4.39134 10.27582 -0.022847 -0.022847 -0.026502 -In 1.47435 1.47435 4.38865 0.002486 0.002486 0.052422 -In 1.47473 4.42595 1.48569 0.009937 0.036812 0.021756 -In 4.42595 1.47473 1.48569 0.036812 0.009937 0.021756 -In 4.3844 4.3844 4.38285 0.033219 0.033219 0.015827 -P 7.9461 7.9461 7.91641 0.007584 0.007584 0.039638 -P 0.19093 0.19093 8.88485 0.009133 0.009133 -0.029593 -P 0.04121 8.78247 0.04703 -0.017773 -0.009028 -0.0075 -P 8.78247 0.04121 0.04703 -0.009028 -0.017773 -0.0075 -P 11.66684 8.80411 5.96471 -0.011397 0.007353 0.000142 -P 0.02296 5.82501 8.81076 0.002749 -0.029248 -0.010255 -P 8.80411 11.66684 5.96471 0.007353 -0.011397 0.000142 -P 8.79136 5.87878 0.00753 0.016813 -0.020057 0.005809 -P 5.82501 0.02296 8.81076 -0.029248 0.002749 -0.010255 -P 5.87878 8.79136 0.00753 -0.020057 0.016813 0.005809 -P 8.72446 5.66501 5.68929 0.001375 -0.006315 -0.017261 -P 5.66501 8.72446 5.68929 -0.006315 0.001375 -0.017261 -P 5.81276 5.81276 8.81634 0.035959 0.035959 -0.015492 -P 2.94408 8.78345 8.783 0.014529 -0.013163 0.001859 -P 8.78345 2.94408 8.783 -0.013163 0.014529 0.001859 -P 8.78345 8.78345 2.9429 -0.017481 -0.017481 0.013261 -P 2.96214 0.0207 0.03699 -0.016526 -0.020714 -0.016257 -P 0.0207 2.96214 0.03699 -0.020714 -0.016526 -0.016257 -P 0.00368 0.00368 2.95104 -0.018958 -0.018958 0.000805 -P 2.92398 0.01102 5.84616 0.025735 -0.019092 -0.014694 -P 0.01102 2.92398 5.84616 -0.019092 0.025735 -0.014694 -P 2.91869 5.86722 -0.00171 0.020167 -0.022762 -0.004941 -P 0.00836 5.87563 2.94173 -0.027065 -0.017329 0.031518 -P 5.86722 2.91869 -0.00171 -0.022762 0.020167 -0.004941 -P 5.87563 0.00836 2.94173 -0.017329 -0.027065 0.031518 -P 2.91915 5.84744 5.8449 -0.03507 -0.04426 -0.001717 -P 5.84744 2.91915 5.8449 -0.04426 -0.03507 -0.001717 -P 5.84527 5.84527 2.91066 -0.019304 -0.019304 -0.022646 -P 2.98483 2.98483 8.75735 0.002874 0.002874 0.036317 -P 2.88739 8.7562 2.89171 -0.04088 -0.006649 -0.041645 -P 8.7562 2.88739 2.89171 -0.006649 -0.04088 -0.041645 -P 2.92991 2.92991 2.92274 0.002318 0.002318 -0.032901 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.314558 stress="5.10273 4.29063 3.7023 4.29063 5.10273 3.7023 3.7023 3.7023 1.8564" pbc="T T T" -In 9.77103 9.77103 7.92319 0.01309 0.01309 -0.025924 -In 10.46332 10.46332 10.42949 -0.032833 -0.032833 -0.02812 -In 10.24798 6.96777 7.1534 -0.000374 -0.012574 0.00661 -In 6.96777 10.24798 7.1534 -0.012574 -0.000374 0.00661 -In 7.31444 7.31444 10.25348 0.01735 0.01735 0.017263 -In 1.49682 10.30851 7.38332 0.032313 0.007145 -0.015032 -In 1.47181 7.34458 10.2437 0.00817 -0.008603 0.002572 -In 10.30851 1.49682 7.38332 0.007145 0.032313 -0.015032 -In 10.24888 7.32714 1.48125 0.007342 -0.010456 0.013297 -In 7.34458 1.47181 10.2437 -0.008603 0.00817 0.002572 -In 7.32714 10.24888 1.48125 -0.010456 0.007342 0.013297 -In 10.24136 10.24136 4.40257 0.004574 0.004574 -0.003336 -In 10.23955 4.38532 10.27228 0.019211 -0.001542 0.015186 -In 4.38532 10.23955 10.27228 -0.001542 0.019211 0.015186 -In 7.30427 7.30427 4.37576 -0.002958 -0.002958 0.004396 -In 7.2718 4.3801 7.32827 0.009696 0.008838 0.003065 -In 4.3801 7.2718 7.32827 0.008838 0.009696 0.003065 -In 1.61118 1.61118 10.32061 0.024115 0.024115 0.027635 -In 1.4716 10.27203 1.47735 -0.016965 0.002416 -0.026728 -In 10.27203 1.4716 1.47735 0.002416 -0.016965 -0.026728 -In 1.45302 7.34262 4.42929 0.004018 -0.014931 -0.010926 -In 1.47631 4.3837 7.3108 -0.009923 -0.014491 -0.003026 -In 7.34262 1.45302 4.42929 -0.014931 0.004018 -0.010926 -In 4.3837 1.47631 7.3108 -0.014491 -0.009923 -0.003026 -In 7.32051 4.39584 1.45117 -0.01073 -0.005974 -0.002293 -In 4.39584 7.32051 1.45117 -0.005974 -0.01073 -0.002293 -In 10.26928 4.29578 4.28875 -0.001478 -0.01386 -0.003169 -In 4.29578 10.26928 4.28875 -0.01386 -0.001478 -0.003169 -In 4.39288 4.39288 10.27236 -0.003321 -0.003321 -0.032215 -In 1.47499 1.47499 4.39076 0.000787 0.000787 0.031381 -In 1.47496 4.43035 1.48845 -0.003373 0.021012 0.009229 -In 4.43035 1.47496 1.48845 0.021012 -0.003373 0.009229 -In 4.38608 4.38608 4.38265 0.017276 0.017276 0.01344 -P 7.9494 7.9494 7.92034 0.017856 0.017856 0.002994 -P 0.19053 0.19053 8.88183 0.035891 0.035891 -0.003018 -P 0.03667 8.78069 0.04369 -0.013156 -0.009689 -0.005997 -P 8.78069 0.03667 0.04369 -0.009689 -0.013156 -0.005997 -P 11.66512 8.80431 5.96487 -0.001831 0.003023 0.005497 -P 0.02247 5.8245 8.81137 0.015234 -0.029252 -0.007977 -P 8.80431 11.66512 5.96487 0.003023 -0.001831 0.005497 -P 8.79252 5.87807 0.00845 0.000369 -0.008621 0.006159 -P 5.8245 0.02247 8.81137 -0.029252 0.015234 -0.007977 -P 5.87807 8.79252 0.00845 -0.008621 0.000369 0.006159 -P 8.72516 5.66571 5.68861 -0.008678 -0.004135 -0.008144 -P 5.66571 8.72516 5.68861 -0.004135 -0.008678 -0.008144 -P 5.81804 5.81804 8.81495 0.013455 0.013455 0.004465 -P 2.94537 8.78328 8.78439 0.015164 -0.003144 -0.00061 -P 8.78328 2.94537 8.78439 -0.003144 0.015164 -0.00061 -P 8.78321 8.78321 2.94433 -0.013495 -0.013495 0.011541 -P 2.96225 0.01949 0.03894 -0.014746 0.000862 -0.00468 -P 0.01949 2.96225 0.03894 0.000862 -0.014746 -0.00468 -P 0.00219 0.00219 2.95187 -0.003835 -0.003835 -0.003129 -P 2.92514 0.00742 5.84463 0.010404 0.007475 0.00573 -P 0.00742 2.92514 5.84463 0.007475 0.010404 0.00573 -P 2.9207 5.8657 -0.00283 0.009097 -0.004943 -0.000171 -P 0.00512 5.87567 2.94585 -0.005583 -0.00052 0.01644 -P 5.8657 2.9207 -0.00283 -0.004943 0.009097 -0.000171 -P 5.87567 0.00512 2.94585 -0.00052 -0.005583 0.01644 -P 2.91733 5.84604 5.84435 -0.016741 -0.022185 0.009468 -P 5.84604 2.91733 5.84435 -0.022185 -0.016741 0.009468 -P 5.84437 5.84437 2.90822 -0.005705 -0.005705 -0.010193 -P 2.98391 2.98391 8.7612 0.006303 0.006303 0.005173 -P 2.88149 8.75748 2.88615 -0.007497 0.006525 -0.007943 -P 8.75748 2.88149 2.88615 0.006525 -0.007497 -0.007943 -P 2.93064 2.93064 2.92055 -0.000871 -0.000871 -0.005467 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31562857 stress="5.04755 4.15765 3.52102 4.15765 5.04755 3.52102 3.52102 3.52102 1.90941" pbc="T T T" -In 9.77535 9.77535 7.92131 -0.007704 -0.007704 -0.057605 -In 10.46145 10.46145 10.42527 -0.024202 -0.024202 0.000867 -In 10.24763 6.96826 7.155 -0.002053 -0.016002 0.001342 -In 6.96826 10.24763 7.155 -0.016002 -0.002053 0.001342 -In 7.31874 7.31874 10.25282 0.004736 0.004736 0.052886 -In 1.49746 10.30661 7.38289 0.034123 0.013828 -0.014248 -In 1.47301 7.34529 10.24377 0.00197 -0.02318 0.004536 -In 10.30661 1.49746 7.38289 0.013828 0.034123 -0.014248 -In 10.24787 7.3273 1.48258 0.011807 -0.017321 0.011589 -In 7.34529 1.47301 10.24377 -0.02318 0.00197 0.004536 -In 7.3273 10.24787 1.48258 -0.017321 0.011807 0.011589 -In 10.24144 10.24144 4.40305 0.001431 0.001431 -0.008473 -In 10.24039 4.38512 10.27446 0.018025 -0.000245 0.003901 -In 4.38512 10.24039 10.27446 -0.000245 0.018025 0.003901 -In 7.30395 7.30395 4.37476 -0.009597 -0.009597 0.007547 -In 7.27288 4.3805 7.3287 -0.001315 0.004023 -0.011475 -In 4.3805 7.27288 7.3287 0.004023 -0.001315 -0.011475 -In 1.61157 1.61157 10.32306 0.004832 0.004832 0.020808 -In 1.46695 10.27151 1.47372 -0.015509 0.011965 -0.022552 -In 10.27151 1.46695 1.47372 0.011965 -0.015509 -0.022552 -In 1.45394 7.34525 4.42909 -0.005194 -0.032256 -0.008257 -In 1.47673 4.3822 7.31128 -0.021128 -0.011825 -0.002804 -In 7.34525 1.45394 4.42909 -0.032256 -0.005194 -0.008257 -In 4.3822 1.47673 7.31128 -0.011825 -0.021128 -0.002804 -In 7.32183 4.3946 1.45229 -0.019147 -0.003065 -0.016603 -In 4.3946 7.32183 1.45229 -0.003065 -0.019147 -0.016603 -In 10.26808 4.29511 4.28904 -0.019821 -0.024697 -0.022067 -In 4.29511 10.26808 4.28904 -0.024697 -0.019821 -0.022067 -In 4.394 4.394 10.26985 0.010686 0.010686 -0.036234 -In 1.47545 1.47545 4.39228 -0.000407 -0.000407 0.016238 -In 1.47513 4.43354 1.49045 -0.012876 0.009659 0.000297 -In 4.43354 1.47513 1.49045 0.009659 -0.012876 0.000297 -In 4.38729 4.38729 4.3825 0.005737 0.005737 0.011822 -P 7.95179 7.95179 7.9232 0.025339 0.025339 -0.024143 -P 0.19024 0.19024 8.87964 0.055041 0.055041 0.016023 -P 0.03338 8.7794 0.04127 -0.009835 -0.010272 -0.004978 -P 8.7794 0.03338 0.04127 -0.010272 -0.009835 -0.004978 -P 11.66387 8.80445 5.96499 0.005114 -0.00022 0.009325 -P 0.02211 5.82412 8.81182 0.024231 -0.029297 -0.006348 -P 8.80445 11.66387 5.96499 -0.00022 0.005114 0.009325 -P 8.79335 5.87756 0.00912 -0.011555 -0.000287 0.006381 -P 5.82412 0.02211 8.81182 -0.029297 0.024231 -0.006348 -P 5.87756 8.79335 0.00912 -0.000287 -0.011555 0.006381 -P 8.72566 5.66622 5.68811 -0.01601 -0.002542 -0.001521 -P 5.66622 8.72566 5.68811 -0.002542 -0.01601 -0.001521 -P 5.82187 5.82187 8.81395 -0.002757 -0.002757 0.018731 -P 2.9463 8.78316 8.7854 0.015623 0.00415 -0.002439 -P 8.78316 2.9463 8.7854 0.00415 0.015623 -0.002439 -P 8.78302 8.78302 2.94537 -0.0106 -0.0106 0.0103 -P 2.96233 0.01862 0.04035 -0.013695 0.016347 0.003672 -P 0.01862 2.96233 0.04035 0.016347 -0.013695 0.003672 -P 0.00111 0.00111 2.95247 0.007054 0.007054 -0.006207 -P 2.92598 0.00481 5.84352 -0.000884 0.026858 0.020654 -P 0.00481 2.92598 5.84352 0.026858 -0.000884 0.020654 -P 2.92215 5.8646 -0.00363 0.001009 0.007947 0.003376 -P 0.00276 5.8757 2.94884 0.010087 0.011718 0.005396 -P 5.8646 2.92215 -0.00363 0.007947 0.001009 0.003376 -P 5.8757 0.00276 2.94884 0.011718 0.010087 0.005396 -P 2.91601 5.84503 5.84395 -0.003566 -0.006322 0.017376 -P 5.84503 2.91601 5.84395 -0.006322 -0.003566 0.017376 -P 5.84371 5.84371 2.90646 0.004118 0.004118 -0.001241 -P 2.98323 2.98323 8.76399 0.008798 0.008798 -0.017411 -P 2.87721 8.75841 2.88212 0.01658 0.01573 0.016354 -P 8.75841 2.87721 2.88212 0.01573 0.01658 0.016354 -P 2.93117 2.93117 2.91895 -0.003182 -0.003182 0.014281 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.98761076 stress="5.37872 7.5326 8.02727 7.5326 5.37872 8.02726 8.02727 8.02726 3.53985" pbc="T T T" -In 9.75568 9.75568 7.97524 -0.122248 -0.122248 -0.464624 -In 10.44323 10.44323 10.41672 0.173178 0.173178 0.429618 -In 10.24976 6.9655 7.14555 -0.048856 -0.036989 -0.019254 -In 6.9655 10.24976 7.14555 -0.036989 -0.048856 -0.019254 -In 7.29976 7.29976 10.25094 -0.056826 -0.056826 -0.04988 -In 1.51098 10.3215 7.38084 -0.069928 -0.012292 -0.004875 -In 1.47105 7.34782 10.24069 -0.018408 -0.041493 0.022208 -In 10.3215 1.51098 7.38084 -0.012292 -0.069928 -0.004875 -In 10.25286 7.32945 1.47927 0.021757 -0.044462 -0.024963 -In 7.34782 1.47105 10.24069 -0.041493 -0.018408 0.022208 -In 7.32945 10.25286 1.47927 -0.044462 0.021757 -0.024963 -In 10.23284 10.23284 4.39851 0.121922 0.121922 0.030257 -In 10.22935 4.37034 10.25634 0.149109 0.194852 0.153978 -In 4.37034 10.22935 10.25634 0.194852 0.149109 0.153978 -In 7.29602 7.29602 4.37175 0.174198 0.174198 0.15236 -In 7.26077 4.36769 7.32059 0.163778 0.216366 0.188125 -In 4.36769 7.26077 7.32059 0.216366 0.163778 0.188125 -In 1.63887 1.63887 10.31122 -0.07602 -0.07602 -0.005571 -In 1.51006 10.27153 1.50035 -0.054516 -0.049164 -0.054618 -In 10.27153 1.51006 1.50035 -0.049164 -0.054516 -0.054618 -In 1.45706 7.3302 4.42528 -0.015383 -0.02564 -0.009735 -In 1.48592 4.36154 7.3137 -0.024493 0.281248 -0.016712 -In 7.3302 1.45706 4.42528 -0.02564 -0.015383 -0.009735 -In 4.36154 1.48592 7.3137 0.281248 -0.024493 -0.016712 -In 7.3151 4.40081 1.45757 -0.031222 0.01672 -0.059367 -In 4.40081 7.3151 1.45757 0.01672 -0.031222 -0.059367 -In 10.26142 4.26499 4.27108 0.562916 0.669675 0.515058 -In 4.26499 10.26142 4.27108 0.669675 0.562916 0.515058 -In 4.33445 4.33445 10.24922 0.807594 0.807594 0.71678 -In 1.47011 1.47011 4.39195 0.031165 0.031165 0.101403 -In 1.46199 4.39738 1.46186 0.21826 0.307558 0.25851 -In 4.39738 1.46199 1.46186 0.307558 0.21826 0.25851 -In 4.37723 4.37723 4.37707 0.184578 0.184578 0.171537 -P 7.93062 7.93062 7.91168 0.095654 0.095654 0.006717 -P 0.20555 0.20555 8.88713 -0.03364 -0.03364 -0.012295 -P 0.05819 8.79004 0.05956 -0.040959 0.03463 -0.031156 -P 8.79004 0.05819 0.05956 0.03463 -0.040959 -0.031156 -P 11.6703 8.80452 5.96093 0.00779 0.037348 0.037161 -P 0.02608 5.81335 8.80673 0.019201 0.011019 -0.005335 -P 8.80452 11.6703 5.96093 0.037348 0.00779 0.037161 -P 8.79448 5.8716 0.00318 0.00415 0.017621 0.0275 -P 5.81335 0.02608 8.80673 0.011019 0.019201 -0.005335 -P 5.8716 8.79448 0.00318 0.017621 0.00415 0.0275 -P 8.72639 5.64981 5.67712 0.025898 0.084108 0.081207 -P 5.64981 8.72639 5.67712 0.084108 0.025898 0.081207 -P 5.78307 5.78307 8.81861 0.136475 0.136475 0.037739 -P 2.95009 8.79404 8.79039 -0.108116 -0.181474 -0.172673 -P 8.79404 2.95009 8.79039 -0.181474 -0.108116 -0.172673 -P 8.78658 8.78658 2.93845 -0.105653 -0.105653 0.024176 -P 2.97253 0.02952 0.03234 -0.221702 -0.186817 -0.165672 -P 0.02952 2.97253 0.03234 -0.186817 -0.221702 -0.165672 -P 0.01127 0.01127 2.94037 -0.092061 -0.092061 0.097168 -P 2.94756 0.01766 5.84806 -0.194537 -0.019858 -0.073762 -P 0.01766 2.94756 5.84806 -0.019858 -0.194537 -0.073762 -P 2.9201 5.8579 11.69714 0.011397 0.005347 0.087197 -P 0.00376 5.85774 2.93209 0.061276 0.03888 0.074243 -P 5.8579 2.9201 11.69714 0.005347 0.011397 0.087197 -P 5.85774 0.00376 2.93209 0.03888 0.061276 0.074243 -P 2.93105 5.84996 5.86298 -0.235153 -0.200087 -0.213515 -P 5.84996 2.93105 5.86298 -0.200087 -0.235153 -0.213515 -P 5.85651 5.85651 2.92904 -0.206636 -0.206636 -0.204518 -P 3.03015 3.03015 8.7654 -0.814213 -0.814213 -0.551571 -P 2.94544 8.77966 2.94071 -0.786476 -0.592587 -0.699665 -P 8.77966 2.94544 2.94071 -0.592587 -0.786476 -0.699665 -P 2.93701 2.93701 2.94023 -0.137761 -0.137761 -0.267063 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31858526 stress="5.05698 4.21756 3.53982 4.21756 5.05698 3.53981 3.53982 3.53981 1.81269" pbc="T T T" -In 9.77818 9.77818 7.91448 0.007861 0.007861 -0.050523 -In 10.4577 10.4577 10.42188 0.002851 0.002851 -0.034058 -In 10.24715 6.9672 7.15644 0.008918 -0.024071 -0.001579 -In 6.9672 10.24715 7.15644 -0.024071 0.008918 -0.001579 -In 7.3227 7.3227 10.25712 -0.003201 -0.003201 0.002601 -In 1.50111 10.30631 7.38123 0.010002 0.015693 0.01195 -In 1.47419 7.34375 10.24424 0.000791 -0.013305 -0.007206 -In 10.30631 1.50111 7.38123 0.015693 0.010002 0.01195 -In 10.24813 7.32584 1.48473 -0.000809 -0.008886 0.007594 -In 7.34375 1.47419 10.24424 -0.013305 0.000791 -0.007206 -In 7.32584 10.24813 1.48473 -0.008886 -0.000809 0.007594 -In 10.24163 10.24163 4.40267 -0.002715 -0.002715 -0.008328 -In 10.24272 4.38494 10.27661 0.006301 -0.001646 -0.001584 -In 4.38494 10.24272 10.27661 -0.001646 0.006301 -0.001584 -In 7.30281 7.30281 4.37463 -0.009309 -0.009309 0.005919 -In 7.27365 4.3812 7.328 -0.014488 0.000489 -0.004948 -In 4.3812 7.27365 7.328 0.000489 -0.014488 -0.004948 -In 1.61234 1.61234 10.32698 0.019155 0.019155 0.004187 -In 1.46171 10.27218 1.46868 -0.002279 0.000581 -0.00202 -In 10.27218 1.46171 1.46868 0.000581 -0.002279 -0.00202 -In 1.45422 7.34444 4.42817 0.002743 -0.019214 0.007699 -In 1.47513 4.37989 7.31141 -0.000385 -0.007105 0.000744 -In 7.34444 1.45422 4.42817 -0.019214 0.002743 0.007699 -In 4.37989 1.47513 7.31141 -0.007105 -0.000385 0.000744 -In 7.32115 4.3933 1.45169 -0.00901 -0.002194 -0.006896 -In 4.3933 7.32115 1.45169 -0.002194 -0.00901 -0.006896 -In 10.26527 4.2923 4.28726 -0.002164 -0.008215 -0.000825 -In 4.2923 10.26527 4.28726 -0.008215 -0.002164 -0.000825 -In 4.39589 4.39589 10.26446 0.006665 0.006665 -0.00777 -In 1.47579 1.47579 4.39503 -0.00018 -0.00018 -0.007684 -In 1.47408 4.43704 1.49212 -0.004954 -0.010068 -0.001937 -In 4.43704 1.47408 1.49212 -0.010068 -0.004954 -0.001937 -In 4.38882 4.38882 4.38347 -0.007748 -0.007748 0.006373 -P 7.95607 7.95607 7.92333 -0.002825 -0.002825 0.009213 -P 0.19505 0.19505 8.87932 0.007872 0.007872 0.009865 -P 0.02978 8.7774 0.03883 -0.002102 -0.016166 -0.00291 -P 8.7774 0.02978 0.03883 -0.016166 -0.002102 -0.00291 -P 11.66331 8.80455 5.96594 0.015374 -0.001101 0.005465 -P 0.02403 5.82113 8.81161 0.011463 -0.00855 0.000504 -P 8.80455 11.66331 5.96594 -0.001101 0.015374 0.005465 -P 8.79298 5.87711 0.01026 0.004982 -0.004439 0.011077 -P 5.82113 0.02403 8.81161 -0.00855 0.011463 0.000504 -P 5.87711 8.79298 0.01026 -0.004439 0.004982 0.011077 -P 8.72461 5.66641 5.68756 -0.001546 -0.007353 -0.003762 -P 5.66641 8.72461 5.68756 -0.007353 -0.001546 -0.003762 -P 5.82476 5.82476 8.81485 0.014496 0.014496 0.007675 -P 2.9485 8.78344 8.786 0.005998 0.002744 0.004273 -P 8.78344 2.9485 8.786 0.002744 0.005998 0.004273 -P 8.7819 8.7819 2.94717 -0.003554 -0.003554 -0.000139 -P 2.96114 0.0194 0.04185 0.00496 0.016441 0.012942 -P 0.0194 2.96114 0.04185 0.016441 0.00496 0.012942 -P 0.00088 0.00088 2.95239 0.012886 0.012886 -0.0006 -P 2.9266 0.00514 5.8445 0.004394 0.014207 -0.007415 -P 0.00514 2.9266 5.8445 0.014207 0.004394 -0.007415 -P 2.92343 5.86443 -0.00398 -0.003161 -0.006477 -0.002149 -P 0.00176 5.8768 2.95178 0.005158 -0.00457 -0.001689 -P 5.86443 2.92343 -0.00398 -0.006477 -0.003161 -0.002149 -P 5.8768 0.00176 2.95178 -0.00457 0.005158 -0.001689 -P 2.9146 5.84361 5.84522 0.005008 0.004476 0.015552 -P 5.84361 2.9146 5.84522 0.004476 0.005008 0.015552 -P 5.84355 5.84355 2.90489 0.004414 0.004414 0.004924 -P 2.98349 2.98349 8.76469 -0.000831 -0.000831 -0.019572 -P 2.87523 8.76062 2.88031 -0.000471 -0.002167 -0.003507 -P 8.76062 2.87523 2.88031 -0.002167 -0.000471 -0.003507 -P 2.93132 2.93132 2.91895 0.000338 0.000338 0.019168 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31888599 stress="5.06057 4.24123 3.54704 4.24123 5.06057 3.54704 3.54704 3.54704 1.77469" pbc="T T T" -In 9.7793 9.7793 7.91178 0.013815 0.013815 -0.0473 -In 10.45622 10.45622 10.42054 0.013424 0.013424 -0.047552 -In 10.24696 6.96677 7.15701 0.013328 -0.027108 -0.002906 -In 6.96677 10.24696 7.15701 -0.027108 0.013328 -0.002906 -In 7.32426 7.32426 10.25882 -0.006403 -0.006403 -0.01701 -In 1.50255 10.30619 7.38057 9.9e-5 0.016409 0.022541 -In 1.47465 7.34314 10.24443 0.000118 -0.009206 -0.011911 -In 10.30619 1.50255 7.38057 0.016409 9.9e-5 0.022541 -In 10.24823 7.32526 1.48558 -0.005864 -0.005336 0.005699 -In 7.34314 1.47465 10.24443 -0.009206 0.000118 -0.011911 -In 7.32526 10.24823 1.48558 -0.005336 -0.005864 0.005699 -In 10.24171 10.24171 4.40251 -0.004381 -0.004381 -0.008247 -In 10.24364 4.38487 10.27746 0.001629 -0.002215 -0.003782 -In 4.38487 10.24364 10.27746 -0.002215 0.001629 -0.003782 -In 7.30236 7.30236 4.37458 -0.009043 -0.009043 0.005293 -In 7.27395 4.38148 7.32772 -0.019781 -0.000999 -0.002224 -In 4.38148 7.27395 7.32772 -0.000999 -0.019781 -0.002224 -In 1.61264 1.61264 10.32853 0.024701 0.024701 -0.002796 -In 1.45964 10.27245 1.46669 0.003019 -0.003857 0.006136 -In 10.27245 1.45964 1.46669 -0.003857 0.003019 0.006136 -In 1.45433 7.34412 4.4278 0.005857 -0.013961 0.014161 -In 1.4745 4.37897 7.31147 0.008048 -0.004958 0.002144 -In 7.34412 1.45433 4.4278 -0.013961 0.005857 0.014161 -In 4.37897 1.4745 7.31147 -0.004958 0.008048 0.002144 -In 7.32088 4.39278 1.45145 -0.00492 -0.00162 -0.003014 -In 4.39278 7.32088 1.45145 -0.00162 -0.00492 -0.003014 -In 10.26416 4.29119 4.28656 0.005145 -0.001394 0.007745 -In 4.29119 10.26416 4.28656 -0.001394 0.005145 0.007745 -In 4.39664 4.39664 10.26233 0.004968 0.004968 0.003603 -In 1.47593 1.47593 4.39611 -0.00012 -0.00012 -0.017497 -In 1.47367 4.43843 1.49278 -0.001713 -0.018237 -0.003005 -In 4.43843 1.47367 1.49278 -0.018237 -0.001713 -0.003005 -In 4.38942 4.38942 4.38385 -0.013308 -0.013308 0.004096 -P 7.95777 7.95777 7.92338 -0.013902 -0.013902 0.022312 -P 0.19695 0.19695 8.87919 -0.010605 -0.010605 0.007223 -P 0.02836 8.7766 0.03787 0.00092 -0.018559 -0.002096 -P 8.7766 0.02836 0.03787 -0.018559 0.00092 -0.002096 -P 11.66309 8.80459 5.96631 0.01947 -0.001483 0.003912 -P 0.02479 5.81995 8.81152 0.006385 -0.000318 0.003253 -P 8.80459 11.66309 5.96631 -0.001483 0.01947 0.003912 -P 8.79284 5.87694 0.01071 0.011488 -0.006124 0.012925 -P 5.81995 0.02479 8.81152 -0.000318 0.006385 0.003253 -P 5.87694 8.79284 0.01071 -0.006124 0.011488 0.012925 -P 8.7242 5.66648 5.68735 0.004198 -0.009253 -0.004669 -P 5.66648 8.7242 5.68735 -0.009253 0.004198 -0.004669 -P 5.8259 5.8259 8.8152 0.021325 0.021325 0.003287 -P 2.94937 8.78356 8.78624 0.002185 0.002187 0.006959 -P 8.78356 2.94937 8.78624 0.002187 0.002185 0.006959 -P 8.78146 8.78146 2.94787 -0.000769 -0.000769 -0.004263 -P 2.96067 0.01971 0.04244 0.012346 0.016426 0.016689 -P 0.01971 2.96067 0.04244 0.016426 0.012346 0.016689 -P 0.00078 0.00078 2.95236 0.015193 0.015193 0.001611 -P 2.92684 0.00526 5.84489 0.006477 0.009196 -0.018628 -P 0.00526 2.92684 5.84489 0.009196 0.006477 -0.018628 -P 2.92394 5.86436 -0.00412 -0.004825 -0.012256 -0.004329 -P 0.00136 5.87724 2.95295 0.003142 -0.011071 -0.004431 -P 5.86436 2.92394 -0.00412 -0.012256 -0.004825 -0.004329 -P 5.87724 0.00136 2.95295 -0.011071 0.003142 -0.004431 -P 2.91404 5.84306 5.84572 0.008379 0.008738 0.014855 -P 5.84306 2.91404 5.84572 0.008738 0.008379 0.014855 -P 5.84349 5.84349 2.90428 0.004525 0.004525 0.007342 -P 2.98359 2.98359 8.76496 -0.004645 -0.004645 -0.02041 -P 2.87444 8.76149 2.8796 -0.007291 -0.009315 -0.011413 -P 8.76149 2.87444 2.8796 -0.009315 -0.007291 -0.011413 -P 2.93138 2.93138 2.91896 0.001702 0.001702 0.021087 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3207419 stress="5.01919 4.31174 3.6247 4.31174 5.01919 3.6247 3.6247 3.6247 1.78973" pbc="T T T" -In 9.78229 9.78229 7.90319 -0.000372 -0.000372 -0.049223 -In 10.4554 10.4554 10.4139 0.005477 0.005477 -0.014231 -In 10.24801 6.96348 7.15754 0.001996 -0.008348 -0.002872 -In 6.96348 10.24801 7.15754 -0.008348 0.001996 -0.002872 -In 7.32589 7.32589 10.2596 0.002015 0.002015 0.011981 -In 1.50465 10.30765 7.38185 0.000662 0.012897 0.015551 -In 1.47533 7.34135 10.24352 0.003074 0.002124 -0.005796 -In 10.30765 1.50465 7.38185 0.012897 0.000662 0.015551 -In 10.24779 7.3239 1.48738 -0.004059 0.001596 0.003898 -In 7.34135 1.47533 10.24352 0.002124 0.003074 -0.005796 -In 7.3239 10.24779 1.48738 0.001596 -0.004059 0.003898 -In 10.24139 10.24139 4.40148 0.001596 0.001596 -0.000474 -In 10.24514 4.38454 10.27832 -0.000178 -0.0015 0.004963 -In 4.38454 10.24514 10.27832 -0.0015 -0.000178 0.004963 -In 7.30081 7.30081 4.37504 0.002466 0.002466 0.005668 -In 7.27243 4.38178 7.3271 -0.001599 0.004057 0.009497 -In 4.38178 7.27243 7.3271 0.004057 -0.001599 0.009497 -In 1.61552 1.61552 10.33049 0.009168 0.009168 -0.006778 -In 1.45694 10.27245 1.46441 0.002736 -0.008828 0.003946 -In 10.27245 1.45694 1.46441 -0.008828 0.002736 0.003946 -In 1.45507 7.34228 4.42868 0.007272 -0.001319 0.006796 -In 1.47438 4.37716 7.31176 0.007753 0.003956 -0.004754 -In 7.34228 1.45507 4.42868 -0.001319 0.007272 0.006796 -In 4.37716 1.47438 7.31176 0.003956 0.007753 -0.004754 -In 7.32 4.39188 1.4508 -0.00116 -0.001968 0.000934 -In 4.39188 7.32 1.4508 -0.001968 -0.00116 0.000934 -In 10.26307 4.28944 4.2863 0.004 0.000707 -0.001681 -In 4.28944 10.26307 4.2863 0.000707 0.004 -0.001681 -In 4.39822 4.39822 10.25961 0.00149 0.00149 0.002572 -In 1.47611 1.47611 4.39595 0.002009 0.002009 -0.014623 -In 1.4729 4.43863 1.49343 0.015003 -0.012841 0.008792 -In 4.43863 1.4729 1.49343 -0.012841 0.015003 0.008792 -In 4.38898 4.38898 4.3848 -0.003808 -0.003808 0.006358 -P 7.95885 7.95885 7.92566 0.00142 0.00142 0.00225 -P 0.19866 0.19866 8.87972 0.001415 0.001415 0.01394 -P 0.02639 8.77362 0.03626 -0.00317 0.004845 -0.011157 -P 8.77362 0.02639 0.03626 0.004845 -0.00317 -0.011157 -P 11.6647 8.8045 5.96725 0.012736 0.001765 0.00147 -P 0.02653 5.8182 8.81172 -0.000365 -0.001273 0.002948 -P 8.8045 11.6647 5.96725 0.001765 0.012736 0.00147 -P 8.79376 5.87607 0.01263 0.003459 -0.004241 -0.001137 -P 5.8182 0.02653 8.81172 -0.001273 -0.000365 0.002948 -P 5.87607 8.79376 0.01263 -0.004241 0.003459 -0.001137 -P 8.72401 5.66567 5.68657 0.002414 -0.008535 0.002311 -P 5.66567 8.72401 5.68657 -0.008535 0.002414 0.002311 -P 5.82967 5.82967 8.81604 0.001768 0.001768 -0.004077 -P 2.95085 8.78393 8.78728 -0.000533 -0.003552 0.001978 -P 8.78393 2.95085 8.78728 -0.003552 -0.000533 0.001978 -P 8.78074 8.78074 2.94848 -0.002358 -0.002358 -0.001491 -P 2.96121 0.02179 0.04495 0.003708 -0.001685 0.000205 -P 0.02179 2.96121 0.04495 -0.001685 0.003708 0.000205 -P 0.00215 0.00215 2.95248 0.00059 0.00059 -0.001013 -P 2.92783 0.00636 5.84361 -0.003275 -0.000266 -0.011 -P 0.00636 2.92783 5.84361 -0.000266 -0.003275 -0.011 -P 2.9242 5.86305 -0.00475 -0.00603 -0.015262 -0.003642 -P 0.0011 5.87677 2.9542 0.003303 -0.01414 -0.001532 -P 5.86305 2.9242 -0.00475 -0.015262 -0.00603 -0.003642 -P 5.87677 0.0011 2.9542 -0.01414 0.003303 -0.001532 -P 2.91406 5.84311 5.84791 0.00844 -0.004219 0.004599 -P 5.84311 2.91406 5.84791 -0.004219 0.00844 0.004599 -P 5.84385 5.84385 2.90411 -0.008881 -0.008881 0.007168 -P 2.98327 2.98327 8.76334 0.008257 0.008257 -0.005351 -P 2.87258 8.76183 2.87744 -0.008221 -0.016834 -0.001787 -P 8.76183 2.87258 2.87744 -0.016834 -0.008221 -0.001787 -P 2.93163 2.93163 2.92104 0.002642 0.002642 0.002262 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32108603 stress="4.99598 4.35053 3.6685 4.35053 4.99598 3.6685 3.6685 3.6685 1.79775" pbc="T T T" -In 9.78395 9.78395 7.89839 -0.008405 -0.008405 -0.049861 -In 10.45494 10.45494 10.41019 0.001066 0.001066 0.004243 -In 10.24859 6.96164 7.15784 -0.004258 0.002132 -0.002957 -In 6.96164 10.24859 7.15784 0.002132 -0.004258 -0.002957 -In 7.3268 7.3268 10.26004 0.006654 0.006654 0.028157 -In 1.50582 10.30846 7.38257 0.000801 0.010997 0.011821 -In 1.47571 7.34035 10.24301 0.004634 0.008571 -0.002416 -In 10.30846 1.50582 7.38257 0.010997 0.000801 0.011821 -In 10.24755 7.32314 1.48838 -0.003076 0.005588 0.002749 -In 7.34035 1.47571 10.24301 0.008571 0.004634 -0.002416 -In 7.32314 10.24755 1.48838 0.005588 -0.003076 0.002749 -In 10.24121 10.24121 4.4009 0.004907 0.004907 0.003786 -In 10.24598 4.38436 10.2788 -0.00121 -0.001112 0.009825 -In 4.38436 10.24598 10.2788 -0.001112 -0.00121 0.009825 -In 7.29995 7.29995 4.37529 0.00898 0.00898 0.005912 -In 7.27158 4.38195 7.32675 0.008485 0.006909 0.016139 -In 4.38195 7.27158 7.32675 0.006909 0.008485 0.016139 -In 1.61713 1.61713 10.33159 0.000506 0.000506 -0.009201 -In 1.45543 10.27245 1.46313 0.002684 -0.011606 0.002803 -In 10.27245 1.45543 1.46313 -0.011606 0.002684 0.002803 -In 1.45548 7.34125 4.42916 0.008002 0.005806 0.00278 -In 1.47431 4.37614 7.31192 0.007673 0.009049 -0.00863 -In 7.34125 1.45548 4.42916 0.005806 0.008002 0.00278 -In 4.37614 1.47431 7.31192 0.009049 0.007673 -0.00863 -In 7.31951 4.39137 1.45044 0.000995 -0.002052 0.003168 -In 4.39137 7.31951 1.45044 -0.002052 0.000995 0.003168 -In 10.26245 4.28847 4.28616 0.0035 0.001991 -0.006853 -In 4.28847 10.26245 4.28616 0.001991 0.0035 -0.006853 -In 4.3991 4.3991 10.25808 -0.000462 -0.000462 0.002165 -In 1.47622 1.47622 4.39586 0.003196 0.003196 -0.013237 -In 1.47247 4.43874 1.4938 0.024405 -0.009963 0.015336 -In 4.43874 1.47247 1.4938 -0.009963 0.024405 0.015336 -In 4.38873 4.38873 4.38534 0.001362 0.001362 0.007582 -P 7.95945 7.95945 7.92694 0.009962 0.009962 -0.008998 -P 0.19961 0.19961 8.88001 0.00804 0.00804 0.017662 -P 0.02528 8.77196 0.03537 -0.005381 0.017777 -0.016184 -P 8.77196 0.02528 0.03537 0.017777 -0.005381 -0.016184 -P 11.6656 8.80445 5.96777 0.009099 0.003492 3.1e-5 -P 0.0275 5.81723 8.81183 -0.004145 -0.001804 0.002771 -P 8.80445 11.6656 5.96777 0.003492 0.009099 3.1e-5 -P 8.79428 5.87559 0.01371 -0.001012 -0.003234 -0.008974 -P 5.81723 0.0275 8.81183 -0.001804 -0.004145 0.002771 -P 5.87559 8.79428 0.01371 -0.003234 -0.001012 -0.008974 -P 8.72391 5.66522 5.68614 0.001444 -0.008129 0.006202 -P 5.66522 8.72391 5.68614 -0.008129 0.001444 0.006202 -P 5.83177 5.83177 8.8165 -0.009146 -0.009146 -0.008305 -P 2.95167 8.78414 8.78786 -0.002075 -0.006751 -0.000762 -P 8.78414 2.95167 8.78786 -0.006751 -0.002075 -0.000762 -P 8.78034 8.78034 2.94882 -0.003245 -0.003245 4.3e-5 -P 2.96152 0.02294 0.04635 -0.001188 -0.011836 -0.009003 -P 0.02294 2.96152 0.04635 -0.011836 -0.001188 -0.009003 -P 0.00291 0.00291 2.95254 -0.007552 -0.007552 -0.002508 -P 2.92838 0.00697 5.84289 -0.008692 -0.005556 -0.00679 -P 0.00697 2.92838 5.84289 -0.005556 -0.008692 -0.00679 -P 2.92434 5.86231 -0.00511 -0.006689 -0.016989 -0.003267 -P 0.00095 5.87651 2.95489 0.003377 -0.015877 0.000119 -P 5.86231 2.92434 -0.00511 -0.016989 -0.006689 -0.003267 -P 5.87651 0.00095 2.95489 -0.015877 0.003377 0.000119 -P 2.91407 5.84314 5.84914 0.008417 -0.011478 -0.001114 -P 5.84314 2.91407 5.84914 -0.011478 0.008417 -0.001114 -P 5.84405 5.84405 2.90401 -0.016363 -0.016363 0.007015 -P 2.9831 2.9831 8.76243 0.015412 0.015412 0.003082 -P 2.87154 8.76202 2.87623 -0.008747 -0.021033 0.003565 -P 8.76202 2.87154 2.87623 -0.021033 -0.008747 0.003565 -P 2.93177 2.93177 2.92221 0.003155 0.003155 -0.008254 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32237331 stress="4.99919 4.22822 3.51524 4.22822 4.99919 3.51524 3.51524 3.51524 1.68489" pbc="T T T" -In 9.78517 9.78517 7.88676 0.006538 0.006538 -0.005142 -In 10.45447 10.45447 10.40591 -0.007748 -0.007748 -0.026725 -In 10.24887 6.95952 7.15789 0.000822 0.006767 -0.000226 -In 6.95952 10.24887 7.15789 0.006767 0.000822 -0.000226 -In 7.3287 7.3287 10.2637 0.003598 0.003598 -0.005242 -In 1.50741 10.31071 7.38479 -0.000813 0.005213 0.004704 -In 1.47671 7.34001 10.24209 -0.002128 0.003708 0.006772 -In 10.31071 1.50741 7.38479 0.005213 -0.000813 0.004704 -In 10.2469 7.32278 1.48997 0.010394 0.002572 -0.006783 -In 7.34001 1.47671 10.24209 0.003708 -0.002128 0.006772 -In 7.32278 10.2469 1.48997 0.002572 0.010394 -0.006783 -In 10.24152 10.24152 4.40058 0.003858 0.003858 0.007408 -In 10.24692 4.38401 10.28049 -0.00347 -0.001686 0.000105 -In 4.38401 10.24692 10.28049 -0.001686 -0.00347 0.000105 -In 7.29983 7.29983 4.37626 -0.000425 -0.000425 0.005943 -In 7.27143 4.38293 7.32808 0.009592 0.001644 0.008415 -In 4.38293 7.27143 7.32808 0.001644 0.009592 0.008415 -In 1.61925 1.61925 10.33199 0.003022 0.003022 -0.000763 -In 1.4538 10.27118 1.46181 0.001239 -0.008051 -0.000803 -In 10.27118 1.4538 1.46181 -0.008051 0.001239 -0.000803 -In 1.45689 7.34057 4.43009 -0.000855 -0.005665 0.004195 -In 1.47507 4.37584 7.31117 -0.00366 0.003286 -0.006824 -In 7.34057 1.45689 4.43009 -0.005665 -0.000855 0.004195 -In 4.37584 1.47507 7.31117 0.003286 -0.00366 -0.006824 -In 7.319 4.3905 1.45033 -0.009323 -0.002734 -0.002435 -In 4.3905 7.319 1.45033 -0.002734 -0.009323 -0.002435 -In 10.26205 4.28744 4.28523 -0.008374 -0.007257 -0.010373 -In 4.28744 10.26205 4.28523 -0.007257 -0.008374 -0.010373 -In 4.40018 4.40018 10.25637 0.001665 0.001665 0.004113 -In 1.4767 1.4767 4.39429 -0.002075 -0.002075 -0.006934 -In 1.47461 4.43779 1.49596 0.006254 -0.007127 0.001241 -In 4.43779 1.47461 1.49596 -0.007127 0.006254 0.001241 -In 4.38856 4.38856 4.38686 0.001517 0.001517 0.004891 -P 7.96131 7.96131 7.92758 -0.000513 -0.000513 0.006026 -P 0.20171 0.20171 8.88233 0.000339 0.000339 0.006953 -P 0.02328 8.77178 0.03244 -0.005151 0.008404 -0.005186 -P 8.77178 0.02328 0.03244 0.008404 -0.005151 -0.005186 -P 11.66775 8.80477 5.96844 0.003343 0.004657 -0.001479 -P 0.02828 5.81578 8.81228 -0.006693 0.000475 -0.001657 -P 8.80477 11.66775 5.96844 0.004657 0.003343 -0.001479 -P 8.79483 5.87462 0.0141 -0.00316 -0.000944 0.001882 -P 5.81578 0.02828 8.81228 0.000475 -0.006693 -0.001657 -P 5.87462 8.79483 0.0141 -0.000944 -0.00316 0.001882 -P 8.72393 5.66374 5.68627 -0.000816 -0.003575 0.001043 -P 5.66374 8.72393 5.68627 -0.003575 -0.000816 0.001043 -P 5.83346 5.83346 8.81619 -0.001773 -0.001773 0.010609 -P 2.9525 8.78367 8.78851 0.000498 0.003359 -0.000992 -P 8.78367 2.9525 8.78851 0.003359 0.000498 -0.000992 -P 8.77947 8.77947 2.94926 0.003272 0.003272 0.007814 -P 2.96177 0.02313 0.04715 -0.0066 -0.005199 0.00036 -P 0.02313 2.96177 0.04715 -0.005199 -0.0066 0.00036 -P 0.00306 0.00306 2.95235 -0.009623 -0.009623 -0.010292 -P 2.92813 0.00714 5.84123 -0.007004 -0.002065 0.003442 -P 0.00714 2.92813 5.84123 -0.002065 -0.007004 0.003442 -P 2.92379 5.85951 -0.00592 -0.001497 0.002483 0.000577 -P 0.00113 5.87443 2.9558 0.00724 0.001965 -0.00257 -P 5.85951 2.92379 -0.00592 0.002483 -0.001497 0.000577 -P 5.87443 0.00113 2.9558 0.001965 0.00724 -0.00257 -P 2.91501 5.84192 5.85059 0.008796 0.004088 -0.005043 -P 5.84192 2.91501 5.85059 0.004088 0.008796 -0.005043 -P 5.8425 5.8425 2.90467 -0.003625 -0.003625 0.004553 -P 2.98457 2.98457 8.76161 0.007843 0.007843 0.002822 -P 2.86925 8.75995 2.87507 0.00306 -0.005782 0.00709 -P 8.75995 2.86925 2.87507 -0.005782 0.00306 0.00709 -P 2.93229 2.93229 2.92279 0.003897 0.003897 0.003054 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.322468 stress="5.01458 4.19779 3.47564 4.19779 5.01458 3.47564 3.47564 3.47564 1.66946" pbc="T T T" -In 9.7855 9.7855 7.88358 0.010437 0.010437 0.007997 -In 10.45435 10.45435 10.40473 -0.010038 -0.010038 -0.034594 -In 10.24895 6.95894 7.15791 0.002162 0.008256 0.00053 -In 6.95894 10.24895 7.15791 0.008256 0.002162 0.00053 -In 7.32922 7.32922 10.2647 0.002686 0.002686 -0.014508 -In 1.50785 10.31132 7.38539 -0.001374 0.003495 0.002589 -In 1.47698 7.33992 10.24184 -0.004171 0.002463 0.009438 -In 10.31132 1.50785 7.38539 0.003495 -0.001374 0.002589 -In 10.24673 7.32268 1.4904 0.014154 0.001803 -0.009624 -In 7.33992 1.47698 10.24184 0.002463 -0.004171 0.009438 -In 7.32268 10.24673 1.4904 0.001803 0.014154 -0.009624 -In 10.2416 10.2416 4.40049 0.003576 0.003576 0.008424 -In 10.24717 4.38391 10.28096 -0.00419 -0.001774 -0.002761 -In 4.38391 10.24717 10.28096 -0.001774 -0.00419 -0.002761 -In 7.2998 7.2998 4.37653 -0.002945 -0.002945 0.005811 -In 7.27139 4.3832 7.32844 0.00996 9.6e-5 0.006099 -In 4.3832 7.27139 7.32844 9.6e-5 0.00996 0.006099 -In 1.61983 1.61983 10.33209 0.003553 0.003553 0.001498 -In 1.45335 10.27083 1.46145 0.000939 -0.007004 -0.001705 -In 10.27083 1.45335 1.46145 -0.007004 0.000939 -0.001705 -In 1.45728 7.34039 4.43035 -0.003469 -0.008672 0.004466 -In 1.47528 4.37576 7.31097 -0.006909 0.001779 -0.0062 -In 7.34039 1.45728 4.43035 -0.008672 -0.003469 0.004466 -In 4.37576 1.47528 7.31097 0.001779 -0.006909 -0.0062 -In 7.31885 4.39026 1.4503 -0.012044 -0.002754 -0.003926 -In 4.39026 7.31885 1.4503 -0.002754 -0.012044 -0.003926 -In 10.26195 4.28715 4.28497 -0.011551 -0.009647 -0.011206 -In 4.28715 10.26195 4.28497 -0.009647 -0.011551 -0.011206 -In 4.40047 4.40047 10.2559 0.002146 0.002146 0.004864 -In 1.47683 1.47683 4.39386 -0.003622 -0.003622 -0.004989 -In 1.47519 4.43753 1.49655 0.001137 -0.006241 -0.002773 -In 4.43753 1.47519 1.49655 -0.006241 0.001137 -0.002773 -In 4.38852 4.38852 4.38727 0.001628 0.001628 0.003938 -P 7.96182 7.96182 7.92776 -0.003309 -0.003309 0.01007 -P 0.20229 0.20229 8.88297 -0.001755 -0.001755 0.003989 -P 0.02273 8.77173 0.03164 -0.005028 0.005876 -0.00219 -P 8.77173 0.02273 0.03164 0.005876 -0.005028 -0.00219 -P 11.66834 8.80486 5.96862 0.001835 0.004948 -0.001938 -P 0.0285 5.81539 8.8124 -0.007364 0.001098 -0.002874 -P 8.80486 11.66834 5.96862 0.004948 0.001835 -0.001938 -P 8.79498 5.87436 0.01421 -0.003748 -0.000303 0.004857 -P 5.81539 0.0285 8.8124 0.001098 -0.007364 -0.002874 -P 5.87436 8.79498 0.01421 -0.000303 -0.003748 0.004857 -P 8.72394 5.66334 5.6863 -0.001437 -0.002341 -0.000337 -P 5.66334 8.72394 5.6863 -0.002341 -0.001437 -0.000337 -P 5.83392 5.83392 8.8161 0.000199 0.000199 0.015733 -P 2.95273 8.78354 8.78869 0.001211 0.006106 -0.001036 -P 8.78354 2.95273 8.78869 0.006106 0.001211 -0.001036 -P 8.77923 8.77923 2.94938 0.005047 0.005047 0.009915 -P 2.96184 0.02317 0.04737 -0.008072 -0.003387 0.002897 -P 0.02317 2.96184 0.04737 -0.003387 -0.008072 0.002897 -P 0.0031 0.0031 2.9523 -0.010185 -0.010185 -0.012428 -P 2.92806 0.00719 5.84077 -0.006534 -0.001097 0.006221 -P 0.00719 2.92806 5.84077 -0.001097 -0.006534 0.006221 -P 2.92364 5.85874 -0.00614 -5.5e-5 0.007793 0.001615 -P 0.00118 5.87386 2.95605 0.008308 0.006789 -0.003289 -P 5.85874 2.92364 -0.00614 0.007793 -5.5e-5 0.001615 -P 5.87386 0.00118 2.95605 0.006789 0.008308 -0.003289 -P 2.91527 5.84159 5.85098 0.008906 0.008292 -0.006125 -P 5.84159 2.91527 5.85098 0.008292 0.008906 -0.006125 -P 5.84208 5.84208 2.90484 -0.00017 -0.00017 0.003877 -P 2.98497 2.98497 8.76138 0.005795 0.005795 0.002733 -P 2.86862 8.75939 2.87476 0.006287 -0.001657 0.008042 -P 8.75939 2.86862 2.87476 -0.001657 0.006287 0.008042 -P 2.93244 2.93244 2.92296 0.004087 0.004087 0.006131 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32301858 stress="4.97778 4.22149 3.4652 4.22149 4.97778 3.4652 3.4652 3.4652 1.69944" pbc="T T T" -In 9.78736 9.78736 7.87823 -0.000507 -0.000507 -0.001267 -In 10.45293 10.45293 10.39841 -0.011377 -0.011377 -0.003272 -In 10.24935 6.95876 7.158 -0.004911 0.008674 -0.003457 -In 6.95876 10.24935 7.158 0.008674 -0.004911 -0.003457 -In 7.33056 7.33056 10.26499 0.001362 0.001362 -0.000144 -In 1.50854 10.31294 7.38689 -0.003127 -0.002009 -0.000606 -In 1.47703 7.34002 10.24244 -0.007439 0.001113 0.002017 -In 10.31294 1.50854 7.38689 -0.002009 -0.003127 -0.000606 -In 10.24802 7.32269 1.49014 0.00374 0.002829 -0.002815 -In 7.34002 1.47703 10.24244 0.001113 -0.007439 0.002017 -In 7.32269 10.24802 1.49014 0.002829 0.00374 -0.002815 -In 10.24219 10.24219 4.40129 5.7e-5 5.7e-5 0.00248 -In 10.24719 4.38351 10.28155 -0.002419 0.001546 0.00072 -In 4.38351 10.24719 10.28155 0.001546 -0.002419 0.00072 -In 7.29939 7.29939 4.37773 -0.002656 -0.002656 0.000482 -In 7.27246 4.38374 7.32987 0.001797 0.002317 0.003159 -In 4.38374 7.27246 7.32987 0.002317 0.001797 0.003159 -In 1.62138 1.62138 10.33248 0.003063 0.003063 0.002739 -In 1.45257 10.26933 1.46054 0.000402 -0.007494 0.001676 -In 10.26933 1.45257 1.46054 -0.007494 0.000402 0.001676 -In 1.45764 7.33901 4.43137 -0.00371 -0.00511 0.00234 -In 1.47488 4.3758 7.30985 -0.001605 0.002459 -0.002499 -In 7.33901 1.45764 4.43137 -0.00511 -0.00371 0.00234 -In 4.3758 1.47488 7.30985 0.002459 -0.001605 -0.002499 -In 7.31718 4.38947 1.44978 -0.00598 0.002863 0.002008 -In 4.38947 7.31718 1.44978 0.002863 -0.00598 0.002008 -In 10.26039 4.28548 4.28317 0.003648 0.001287 0.000598 -In 4.28548 10.26039 4.28317 0.001287 0.003648 0.000598 -In 4.4013 4.4013 10.25555 0.001208 0.001208 0.01061 -In 1.47667 1.47667 4.39243 -0.010442 -0.010442 -0.003597 -In 1.47648 4.43629 1.49739 -0.008794 -0.001406 -0.008858 -In 4.43629 1.47648 1.49739 -0.001406 -0.008794 -0.008858 -In 4.38862 4.38862 4.38855 0.003508 0.003508 -0.000822 -P 7.96245 7.96245 7.92927 0.004934 0.004934 -0.003593 -P 0.20322 0.20322 8.88468 0.00337 0.00337 -0.004084 -P 0.02107 8.77232 0.0298 -0.003564 0.006648 -0.005457 -P 8.77232 0.02107 0.0298 0.006648 -0.003564 -0.005457 -P 11.66971 8.8056 5.96876 0.000902 0.00244 0.00228 -P 0.02807 5.81473 8.81231 0.000455 0.004175 0.000374 -P 8.8056 11.66971 5.96876 0.00244 0.000902 0.00228 -P 8.79484 5.8738 0.01499 -0.003621 0.002638 0.005552 -P 5.81473 0.02807 8.81231 0.004175 0.000455 0.000374 -P 5.8738 8.79484 0.01499 0.002638 -0.003621 0.005552 -P 8.72379 5.66227 5.68633 0.006085 0.004147 -6.8e-5 -P 5.66227 8.72379 5.68633 0.004147 0.006085 -6.8e-5 -P 5.83485 5.83485 8.81776 0.002579 0.002579 0.005175 -P 2.95331 8.784 8.78892 -0.007871 0.004089 0.004048 -P 8.784 2.95331 8.78892 0.004089 -0.007871 0.004048 -P 8.77935 8.77935 2.95076 0.003708 0.003708 0.000339 -P 2.96104 0.02288 0.04814 -0.002249 0.001048 0.002653 -P 0.02288 2.96104 0.04814 0.001048 -0.002249 0.002653 -P 0.002 0.002 2.95075 -0.001598 -0.001598 -0.007198 -P 2.92717 0.00715 5.8406 0.000952 -0.002504 -0.00375 -P 0.00715 2.92717 5.8406 -0.002504 0.000952 -0.00375 -P 2.92334 5.85813 -0.00639 -0.002174 0.004371 0.000627 -P 0.00225 5.87353 2.95615 0.000674 0.000818 -0.00174 -P 5.85813 2.92334 -0.00639 0.004371 -0.002174 0.000627 -P 5.87353 0.00225 2.95615 0.000818 0.000674 -0.00174 -P 2.91681 5.84189 5.85105 0.002645 0.008656 0.006612 -P 5.84189 2.91681 5.85105 0.008656 0.002645 0.006612 -P 5.84123 5.84123 2.90565 0.005441 0.005441 -0.000666 -P 2.98644 2.98644 8.76126 -0.002021 -0.002021 -0.005119 -P 2.86811 8.75808 2.87507 -0.003011 -0.005615 -0.005933 -P 8.75808 2.86811 2.87507 -0.005615 -0.003011 -0.005933 -P 2.9332 2.9332 2.92398 0.000567 0.000567 0.008972 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32304328 stress="4.96824 4.22657 3.46257 4.22657 4.96824 3.46257 3.46257 3.46257 1.70726" pbc="T T T" -In 9.78783 9.78783 7.87689 -0.003222 -0.003222 -0.003722 -In 10.45257 10.45257 10.39682 -0.011767 -0.011767 0.004472 -In 10.24945 6.95871 7.15803 -0.006647 0.008767 -0.004446 -In 6.95871 10.24945 7.15803 0.008767 -0.006647 -0.004446 -In 7.33089 7.33089 10.26506 0.001079 0.001079 0.003467 -In 1.50872 10.31335 7.38726 -0.003525 -0.003334 -0.001349 -In 1.47705 7.34004 10.2426 -0.008274 0.000788 0.00024 -In 10.31335 1.50872 7.38726 -0.003334 -0.003525 -0.001349 -In 10.24835 7.3227 1.49008 0.001235 0.003078 -0.001164 -In 7.34004 1.47705 10.2426 0.000788 -0.008274 0.00024 -In 7.3227 10.24835 1.49008 0.003078 0.001235 -0.001164 -In 10.24233 10.24233 4.40149 -0.000774 -0.000774 0.001029 -In 10.2472 4.38341 10.2817 -0.001989 0.002345 0.001607 -In 4.38341 10.2472 10.2817 0.002345 -0.001989 0.001607 -In 7.29929 7.29929 4.37803 -0.00261 -0.00261 -0.000807 -In 7.27273 4.38387 7.33023 -0.000207 0.002869 0.002456 -In 4.38387 7.27273 7.33023 0.002869 -0.000207 0.002456 -In 1.62177 1.62177 10.33258 0.002969 0.002969 0.003069 -In 1.45238 10.26895 1.46031 0.000236 -0.007669 0.002482 -In 10.26895 1.45238 1.46031 -0.007669 0.000236 0.002482 -In 1.45772 7.33867 4.43163 -0.003785 -0.004265 0.00184 -In 1.47478 4.37581 7.30957 -0.000297 0.002643 -0.001612 -In 7.33867 1.45772 4.43163 -0.004265 -0.003785 0.00184 -In 4.37581 1.47478 7.30957 0.002643 -0.000297 -0.001612 -In 7.31676 4.38927 1.44965 -0.004515 0.004261 0.003485 -In 4.38927 7.31676 1.44965 0.004261 -0.004515 0.003485 -In 10.26 4.28506 4.28271 0.007438 0.004004 0.003522 -In 4.28506 10.26 4.28271 0.004004 0.007438 0.003522 -In 4.40151 4.40151 10.25546 0.00101 0.00101 0.012072 -In 1.47663 1.47663 4.39207 -0.012163 -0.012163 -0.003285 -In 1.4768 4.43598 1.4976 -0.011238 -0.000244 -0.010366 -In 4.43598 1.4768 1.4976 -0.000244 -0.011238 -0.010366 -In 4.38864 4.38864 4.38887 0.003987 0.003987 -0.001948 -P 7.9626 7.9626 7.92965 0.007023 0.007023 -0.007061 -P 0.20345 0.20345 8.88511 0.004666 0.004666 -0.006079 -P 0.02065 8.77246 0.02934 -0.003239 0.006855 -0.006303 -P 8.77246 0.02065 0.02934 0.006855 -0.003239 -0.006303 -P 11.67005 8.80579 5.96879 0.000701 0.001811 0.003328 -P 0.02796 5.81457 8.81228 0.002421 0.004943 0.001202 -P 8.80579 11.67005 5.96879 0.001811 0.000701 0.003328 -P 8.7948 5.87366 0.01518 -0.003594 0.003376 0.005746 -P 5.81457 0.02796 8.81228 0.004943 0.002421 0.001202 -P 5.87366 8.7948 0.01518 0.003376 -0.003594 0.005746 -P 8.72375 5.66201 5.68634 0.007997 0.005782 -1.2e-5 -P 5.66201 8.72375 5.68634 0.005782 0.007997 -1.2e-5 -P 5.83508 5.83508 8.81818 0.003204 0.003204 0.00252 -P 2.95346 8.78411 8.78898 -0.010174 0.003581 0.005325 -P 8.78411 2.95346 8.78898 0.003581 -0.010174 0.005325 -P 8.77938 8.77938 2.95111 0.003364 0.003364 -0.00206 -P 2.96084 0.0228 0.04833 -0.000788 0.002164 0.002611 -P 0.0228 2.96084 0.04833 0.002164 -0.000788 0.002611 -P 0.00172 0.00172 2.95036 0.000547 0.000547 -0.005899 -P 2.92695 0.00715 5.84055 0.00283 -0.002864 -0.006275 -P 0.00715 2.92695 5.84055 -0.002864 0.00283 -0.006275 -P 2.92326 5.85797 -0.00645 -0.002733 0.003492 0.000367 -P 0.00251 5.87344 2.95618 -0.001265 -0.000685 -0.00135 -P 5.85797 2.92326 -0.00645 0.003492 -0.002733 0.000367 -P 5.87344 0.00251 2.95618 -0.000685 -0.001265 -0.00135 -P 2.9172 5.84196 5.85107 0.001085 0.008774 0.009852 -P 5.84196 2.9172 5.85107 0.008774 0.001085 0.009852 -P 5.84101 5.84101 2.90585 0.006866 0.006866 -0.001809 -P 2.98681 2.98681 8.76123 -0.003987 -0.003987 -0.007112 -P 2.86799 8.75775 2.87514 -0.005382 -0.006641 -0.009474 -P 8.75775 2.86799 2.87514 -0.006641 -0.005382 -0.009474 -P 2.93339 2.93339 2.92424 -0.00031 -0.00031 0.00973 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32336949 stress="4.96964 4.20816 3.51604 4.20816 4.96964 3.51604 3.51604 3.51604 1.68405" pbc="T T T" -In 9.78852 9.78852 7.87334 0.002223 0.002223 -0.001179 -In 10.45032 10.45032 10.3937 -0.001028 -0.001028 -0.002246 -In 10.24887 6.95967 7.15754 0.006007 0.001808 0.002404 -In 6.95967 10.24887 7.15754 0.001808 0.006007 0.002404 -In 7.3318 7.3318 10.26565 0.00217 0.00217 0.001699 -In 1.50869 10.31388 7.38797 0.000323 0.00122 -0.003794 -In 1.47607 7.3402 10.24297 -0.004497 0.001158 -0.002478 -In 10.31388 1.50869 7.38797 0.00122 0.000323 -0.003794 -In 10.24924 7.32308 1.48978 -0.003006 0.004657 0.003362 -In 7.3402 1.47607 10.24297 0.001158 -0.004497 -0.002478 -In 7.32308 10.24924 1.48978 0.004657 -0.003006 0.003362 -In 10.24258 10.24258 4.40208 0.000618 0.000618 -0.003616 -In 10.24697 4.38347 10.28224 0.00076 0.003504 0.003499 -In 4.38347 10.24697 10.28224 0.003504 0.00076 0.003499 -In 7.29874 7.29874 4.37862 0.006306 0.006306 -0.002386 -In 7.27333 4.38453 7.33135 0.006855 0.002963 0.005433 -In 4.38453 7.27333 7.33135 0.002963 0.006855 0.005433 -In 1.62304 1.62304 10.33318 -0.000616 -0.000616 -0.000594 -In 1.45196 10.26714 1.46008 -0.000831 -6.6e-5 -0.001579 -In 10.26714 1.45196 1.46008 -6.6e-5 -0.000831 -0.001579 -In 1.45747 7.33735 4.43244 -0.001074 0.001439 -0.001185 -In 1.47452 4.37616 7.30872 -0.000207 0.000757 0.000775 -In 7.33735 1.45747 4.43244 0.001439 -0.001074 -0.001185 -In 4.37616 1.47452 7.30872 0.000757 -0.000207 0.000775 -In 7.31524 4.38933 1.44978 0.002112 0.002049 0.002179 -In 4.38933 7.31524 1.44978 0.002049 0.002112 0.002179 -In 10.26 4.28457 4.2821 0.000541 0.000876 -0.003009 -In 4.28457 10.26 4.2821 0.000876 0.000541 -0.003009 -In 4.40212 4.40212 10.25672 -0.004218 -0.004218 -0.000822 -In 1.47506 1.47506 4.39084 -0.005162 -0.005162 0.000554 -In 1.47617 4.43523 1.49683 -0.001295 -0.000406 0.000731 -In 4.43523 1.47617 1.49683 -0.000406 -0.001295 0.000731 -In 4.38918 4.38918 4.38937 0.003553 0.003553 0.003205 -P 7.96382 7.96382 7.92967 -0.001759 -0.001759 -0.000186 -P 0.20456 0.20456 8.88537 -0.001911 -0.001911 0.000694 -P 0.0193 8.77364 0.02751 -0.000207 -0.00279 0.001131 -P 8.77364 0.0193 0.02751 -0.00279 -0.000207 0.001131 -P 11.67094 8.80645 5.96927 -0.001173 -0.000845 -0.00064 -P 0.028 5.81479 8.81238 -0.004829 0.003615 -0.004023 -P 8.80645 11.67094 5.96927 -0.000845 -0.001173 -0.00064 -P 8.79428 5.87374 0.01633 0.000758 0.001982 0.002034 -P 5.81479 0.028 8.81238 0.003615 -0.004829 -0.004023 -P 5.87374 8.79428 0.01633 0.001982 0.000758 0.002034 -P 8.72463 5.66209 5.68636 0.00091 0.001316 -0.002164 -P 5.66209 8.72463 5.68636 0.001316 0.00091 -0.002164 -P 5.83601 5.83601 8.81944 0.000996 0.000996 0.000533 -P 2.95256 8.78481 8.78977 -0.003605 -0.002494 0.004475 -P 8.78481 2.95256 8.78977 -0.002494 -0.003605 0.004475 -P 8.77986 8.77986 2.95166 -0.001672 -0.001672 -0.00373 -P 2.96029 0.0229 0.0491 -0.001431 -0.005723 -0.003163 -P 0.0229 2.96029 0.0491 -0.005723 -0.001431 -0.003163 -P 0.00115 0.00115 2.94875 -0.002511 -0.002511 -0.002727 -P 2.92678 0.00678 5.83969 0.000593 -0.000305 -0.002458 -P 0.00678 2.92678 5.83969 -0.000305 0.000593 -0.002458 -P 2.92275 5.85805 -0.00655 -0.004322 0.001707 0.001058 -P 0.00298 5.87317 2.95608 -0.00509 -0.001079 -0.003174 -P 5.85805 2.92275 -0.00655 0.001707 -0.004322 0.001058 -P 5.87317 0.00298 2.95608 -0.001079 -0.00509 -0.003174 -P 2.91822 5.84321 5.85231 0.00051 0.00099 0.005597 -P 5.84321 2.91822 5.85231 0.00099 0.00051 0.005597 -P 5.84136 5.84136 2.90609 0.002547 0.002547 0.000847 -P 2.98717 2.98717 8.76029 0.001656 0.001656 -0.000962 -P 2.86704 8.75618 2.87417 0.00222 -0.003454 0.002225 -P 8.75618 2.86704 2.87417 -0.003454 0.00222 0.002225 -P 2.93379 2.93379 2.92602 -0.004089 -0.004089 -0.003555 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32337289 stress="4.97207 4.20625 3.52092 4.20625 4.97207 3.52092 3.52092 3.52092 1.68396" pbc="T T T" -In 9.7886 9.7886 7.87295 0.002918 0.002918 -0.001306 -In 10.45007 10.45007 10.39335 -0.00015 -0.00015 -0.003401 -In 10.24881 6.95978 7.15748 0.007322 0.001229 0.003078 -In 6.95978 10.24881 7.15748 0.001229 0.007322 0.003078 -In 7.3319 7.3319 10.26571 0.002474 0.002474 0.001585 -In 1.50869 10.31394 7.38804 0.000758 0.001826 -0.00397 -In 1.47596 7.34022 10.24301 -0.004247 0.001235 -0.002695 -In 10.31394 1.50869 7.38804 0.001826 0.000758 -0.00397 -In 10.24934 7.32312 1.48975 -0.003286 0.004914 0.003804 -In 7.34022 1.47596 10.24301 0.001235 -0.004247 -0.002695 -In 7.32312 10.24934 1.48975 0.004914 -0.003286 0.003804 -In 10.2426 10.2426 4.40215 0.000824 0.000824 -0.004005 -In 10.24694 4.38348 10.2823 0.001027 0.003662 0.003827 -In 4.38348 10.24694 10.2823 0.003662 0.001027 0.003827 -In 7.29868 7.29868 4.37869 0.007198 0.007198 -0.00242 -In 7.27339 4.38461 7.33148 0.007753 0.003121 0.005941 -In 4.38461 7.27339 7.33148 0.003121 0.007753 0.005941 -In 1.62318 1.62318 10.33324 -0.000795 -0.000795 -0.000907 -In 1.45191 10.26694 1.46006 -0.001013 0.000469 -0.002072 -In 10.26694 1.45191 1.46006 0.000469 -0.001013 -0.002072 -In 1.45744 7.33721 4.43253 -0.000831 0.00185 -0.001342 -In 1.47449 4.3762 7.30863 -0.000248 0.000646 0.000841 -In 7.33721 1.45744 4.43253 0.00185 -0.000831 -0.001342 -In 4.3762 1.47449 7.30863 0.000646 -0.000248 0.000841 -In 7.31507 4.38934 1.44979 0.002567 0.001823 0.002053 -In 4.38934 7.31507 1.44979 0.001823 0.002567 0.002053 -In 10.26 4.28452 4.28203 -0.000207 0.000449 -0.003842 -In 4.28452 10.26 4.28203 0.000449 -0.000207 -0.003842 -In 4.40218 4.40218 10.25686 -0.004674 -0.004674 -0.002011 -In 1.47488 1.47488 4.39071 -0.004617 -0.004617 0.000778 -In 1.4761 4.43515 1.49674 -0.000278 -0.000547 0.001828 -In 4.43515 1.4761 1.49674 -0.000547 -0.000278 0.001828 -In 4.38925 4.38925 4.38943 0.003623 0.003623 0.003883 -P 7.96396 7.96396 7.92967 -0.002716 -0.002716 0.000559 -P 0.20468 0.20468 8.88539 -0.002614 -0.002614 0.001385 -P 0.01914 8.77377 0.02731 0.000143 -0.003869 0.001958 -P 8.77377 0.01914 0.02731 -0.003869 0.000143 0.001958 -P 11.67103 8.80652 5.96933 -0.001386 -0.001117 -0.001058 -P 0.02801 5.81482 8.81239 -0.005599 0.00349 -0.004565 -P 8.80652 11.67103 5.96933 -0.001117 -0.001386 -0.001058 -P 8.79423 5.87375 0.01646 0.001247 0.00185 0.001628 -P 5.81482 0.02801 8.81239 0.00349 -0.005599 -0.004565 -P 5.87375 8.79423 0.01646 0.00185 0.001247 0.001628 -P 8.72473 5.6621 5.68636 0.000132 0.000853 -0.002391 -P 5.6621 8.72473 5.68636 0.000853 0.000132 -0.002391 -P 5.83612 5.83612 8.81958 0.000774 0.000774 0.000323 -P 2.95246 8.78489 8.78986 -0.002873 -0.003133 0.004403 -P 8.78489 2.95246 8.78986 -0.003133 -0.002873 0.004403 -P 8.77991 8.77991 2.95173 -0.002194 -0.002194 -0.003919 -P 2.96022 0.02291 0.04918 -0.001464 -0.006552 -0.003784 -P 0.02291 2.96022 0.04918 -0.006552 -0.001464 -0.003784 -P 0.00109 0.00109 2.94857 -0.002844 -0.002844 -0.00235 -P 2.92676 0.00674 5.83959 0.000358 -3.1e-5 -0.002054 -P 0.00674 2.92676 5.83959 -3.1e-5 0.000358 -0.002054 -P 2.9227 5.85806 -0.00656 -0.004472 0.001504 0.001145 -P 0.00303 5.87314 2.95607 -0.005498 -0.001125 -0.003371 -P 5.85806 2.9227 -0.00656 0.001504 -0.004472 0.001145 -P 5.87314 0.00303 2.95607 -0.001125 -0.005498 -0.003371 -P 2.91834 5.84335 5.85245 0.000438 0.000145 0.005137 -P 5.84335 2.91834 5.85245 0.000145 0.000438 0.005137 -P 5.84139 5.84139 2.90612 0.002072 0.002072 0.001137 -P 2.98721 2.98721 8.76018 0.002267 0.002267 -0.000282 -P 2.86693 8.75601 2.87406 0.00305 -0.003108 0.003491 -P 8.75601 2.86693 2.87406 -0.003108 0.00305 0.003491 -P 2.93383 2.93383 2.92622 -0.004518 -0.004518 -0.005032 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.26967562 stress="5.06723 4.13273 4.03718 4.13273 5.06723 4.03718 4.03718 4.03718 2.14241" pbc="T T T" -In 9.74979 9.74979 7.95283 0.059149 0.059149 -0.124129 -In 10.45158 10.45158 10.43744 0.098567 0.098567 -0.005549 -In 10.2474 6.96371 7.14462 0.029004 -0.009333 0.025914 -In 6.96371 10.2474 7.14462 -0.009333 0.029004 0.025914 -In 7.29702 7.29702 10.24853 0.006968 0.006968 0.005234 -In 1.50761 10.3209 7.38061 -0.059639 -0.013294 0.008509 -In 1.47017 7.34582 10.24176 -0.010464 -0.022222 0.013939 -In 10.3209 1.50761 7.38061 -0.013294 -0.059639 0.008509 -In 10.2539 7.32731 1.47807 0.01247 -0.012843 -0.005531 -In 7.34582 1.47017 10.24176 -0.022222 -0.010464 0.013939 -In 7.32731 10.2539 1.47807 -0.012843 0.01247 -0.005531 -In 10.23873 10.23873 4.39997 0.042134 0.042134 0.006366 -In 10.23654 4.37974 10.26377 0.033184 0.053919 0.033032 -In 4.37974 10.23654 10.26377 0.053919 0.033184 0.033032 -In 7.30442 7.30442 4.3791 0.031484 0.031484 0.024451 -In 7.26867 4.37813 7.32967 0.030645 0.034476 0.021692 -In 4.37813 7.26867 7.32967 0.034476 0.030645 0.021692 -In 1.6352 1.6352 10.31095 -0.114427 -0.114427 0.044416 -In 1.50743 10.26916 1.49772 -0.116285 0.02803 -0.06534 -In 10.26916 1.50743 1.49772 0.02803 -0.116285 -0.06534 -In 1.45631 7.32897 4.42481 -0.039243 0.002246 0.015757 -In 1.48474 4.37511 7.31289 -0.08597 0.117262 -0.053971 -In 7.32897 1.45631 4.42481 0.002246 -0.039243 0.015757 -In 4.37511 1.48474 7.31289 0.117262 -0.08597 -0.053971 -In 7.3136 4.40162 1.45471 -0.007427 -0.008638 -0.05124 -In 4.40162 7.3136 1.45471 -0.008638 -0.007427 -0.05124 -In 10.28858 4.2973 4.29593 -0.058008 0.021225 -0.031891 -In 4.2973 10.28858 4.29593 0.021225 -0.058008 -0.031891 -In 4.37341 4.37341 10.2838 0.051255 0.051255 -0.043549 -In 1.47161 1.47161 4.39685 0.011337 0.011337 -0.009579 -In 1.47252 4.41222 1.47433 0.037509 0.080974 0.07227 -In 4.41222 1.47252 1.47433 0.080974 0.037509 0.07227 -In 4.38614 4.38614 4.38535 0.014605 0.014605 0.022524 -P 7.93524 7.93524 7.912 0.017086 0.017086 0.016501 -P 0.20393 0.20393 8.88653 -0.083138 -0.083138 0.004393 -P 0.05621 8.79172 0.05806 -0.040959 -0.051026 -0.016497 -P 8.79172 0.05621 0.05806 -0.051026 -0.040959 -0.016497 -P 11.67067 8.80632 5.96272 -0.009934 -0.007855 0.013732 -P 0.02701 5.81388 8.80647 -0.014583 0.045163 -0.00515 -P 8.80632 11.67067 5.96272 -0.007855 -0.009934 0.013732 -P 8.79468 5.87245 0.0045 -0.024217 0.029915 0.01359 -P 5.81388 0.02701 8.80647 0.045163 -0.014583 -0.00515 -P 5.87245 8.79468 0.0045 0.029915 -0.024217 0.01359 -P 8.72764 5.65386 5.68104 -0.046593 0.064686 0.054008 -P 5.65386 8.72764 5.68104 0.064686 -0.046593 0.054008 -P 5.78966 5.78966 8.82043 0.136812 0.136812 -0.0323 -P 2.94487 8.78529 8.78206 -0.011149 -0.044349 -0.029963 -P 8.78529 2.94487 8.78206 -0.044349 -0.011149 -0.029963 -P 8.78149 8.78149 2.93962 -0.017931 -0.017931 0.018851 -P 2.96183 0.0205 0.02434 -0.0414 -0.012176 0.015435 -P 0.0205 2.96183 0.02434 -0.012176 -0.0414 0.015435 -P 0.00683 0.00683 2.94505 -0.030175 -0.030175 0.031768 -P 2.93817 0.0167 5.8445 -0.102356 0.012024 0.025641 -P 0.0167 2.93817 5.8445 0.012024 -0.102356 0.025641 -P 2.92065 5.85815 11.70134 -0.029468 0.0729 0.062994 -P 0.00671 5.85962 2.93568 0.048052 0.101437 0.006961 -P 5.85815 2.92065 11.70134 0.0729 -0.029468 0.062994 -P 5.85962 0.00671 2.93568 0.101437 0.048052 0.006961 -P 2.91971 5.84031 5.85268 -0.035809 -0.001217 -0.058127 -P 5.84031 2.91971 5.85268 -0.001217 -0.035809 -0.058127 -P 5.84654 5.84654 2.91917 -0.031738 -0.031738 -0.058662 -P 2.99087 2.99087 8.73879 -0.010999 -0.010999 0.153269 -P 2.9075 8.75107 2.90696 -0.097725 -0.001082 -0.064748 -P 8.75107 2.9075 2.90696 -0.001082 -0.097725 -0.064748 -P 2.93036 2.93036 2.92735 -0.02085 -0.02085 -0.056041 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345694 stress="4.95157 4.1816 3.47556 4.1816 4.95157 3.47556 3.47556 3.47556 1.68178" pbc="T T T" -In 9.78923 9.78923 7.8714 -0.000568 -0.000568 -0.002664 -In 10.44917 10.44917 10.39172 0.001953 0.001953 0.004925 -In 10.2495 6.96031 7.15768 -0.003902 -0.000398 -0.004081 -In 6.96031 10.2495 7.15768 -0.000398 -0.003902 -0.004081 -In 7.33256 7.33256 10.26614 0.000881 0.000881 0.000152 -In 1.50878 10.31437 7.38782 0.002953 -0.000217 -0.000842 -In 1.47505 7.34043 10.24283 -0.001727 -0.003472 -0.000595 -In 10.31437 1.50878 7.38782 -0.000217 0.002953 -0.000842 -In 10.24928 7.32388 1.49011 -0.002124 -0.000444 -8.8e-5 -In 7.34043 1.47505 10.24283 -0.003472 -0.001727 -0.000595 -In 7.32388 10.24928 1.49011 -0.000444 -0.002124 -8.8e-5 -In 10.2428 10.2428 4.40188 -0.002278 -0.002278 -0.002822 -In 10.24698 4.38395 10.28298 -0.002383 0.002343 -0.001498 -In 4.38395 10.24698 10.28298 0.002343 -0.002383 -0.001498 -In 7.29936 7.29936 4.37862 0.003153 0.003153 0.00128 -In 7.27459 4.38525 7.33265 0.004734 0.001452 0.001705 -In 4.38525 7.27459 7.33265 0.001452 0.004734 0.001705 -In 1.62357 1.62357 10.33336 -0.001984 -0.001984 -0.003457 -In 1.45162 10.2663 1.45971 0.001945 -0.002249 -0.000239 -In 10.2663 1.45162 1.45971 -0.002249 0.001945 -0.000239 -In 1.45724 7.33693 4.43268 0.00034 -0.002749 -0.00095 -In 1.47436 4.37642 7.30841 -0.001044 -0.000555 0.001434 -In 7.33693 1.45724 4.43268 -0.002749 0.00034 -0.00095 -In 4.37642 1.47436 7.30841 -0.000555 -0.001044 0.001434 -In 7.31479 4.38959 1.4501 0.001184 -0.000211 -0.001945 -In 4.38959 7.31479 1.4501 -0.000211 0.001184 -0.001945 -In 10.25998 4.28439 4.28131 -0.003316 8.2e-5 -0.001342 -In 4.28439 10.25998 4.28131 8.2e-5 -0.003316 -0.001342 -In 4.40184 4.40184 10.2571 0.001059 0.001059 -0.000315 -In 1.47369 1.47369 4.39033 0.001359 0.001359 -9.6e-5 -In 1.47583 4.43479 1.49667 -0.000162 -0.001803 0.001334 -In 4.43479 1.47583 1.49667 -0.001803 -0.000162 0.001334 -In 4.38991 4.38991 4.39011 -0.003009 -0.003009 0.001031 -P 7.96409 7.96409 7.92975 -0.000549 -0.000549 -0.000229 -P 0.20479 0.20479 8.88566 -0.001547 -0.001547 -0.000353 -P 0.01863 8.77374 0.02684 -0.002323 -0.001782 0.00249 -P 8.77374 0.01863 0.02684 -0.001782 -0.002323 0.00249 -P 11.6712 8.80663 5.96939 -0.000758 0.001142 -0.003997 -P 0.02733 5.81534 8.81185 -0.000247 -0.004097 0.001947 -P 8.80663 11.6712 5.96939 0.001142 -0.000758 -0.003997 -P 8.79418 5.87402 0.01711 0.001838 0.002203 0.001103 -P 5.81534 0.02733 8.81185 -0.004097 -0.000247 0.001947 -P 5.87402 8.79418 0.01711 0.002203 0.001838 0.001103 -P 8.72509 5.66224 5.68607 0.002762 0.002797 0.001648 -P 5.66224 8.72509 5.68607 0.002797 0.002762 0.001648 -P 5.83658 5.83658 8.82012 -0.00143 -0.00143 0.004373 -P 2.95175 8.78477 8.79071 0.001795 0.004044 0.00156 -P 8.78477 2.95175 8.79071 0.004044 0.001795 0.00156 -P 8.77982 8.77982 2.95145 0.002279 0.002279 0.001311 -P 2.95982 0.02213 0.04901 0.000101 -0.000229 -0.001621 -P 0.02213 2.95982 0.04901 -0.000229 0.000101 -0.001621 -P 0.00051 0.00051 2.94765 -0.001801 -0.001801 -0.002027 -P 2.92674 0.00659 5.839 0.001296 0.001184 -0.000144 -P 0.00659 2.92674 5.839 0.001184 0.001296 -0.000144 -P 2.92194 5.85827 -0.00646 -0.000931 0.00043 -0.000547 -P 0.00252 5.87289 2.95561 -0.00117 0.002204 -0.000927 -P 5.85827 2.92194 -0.00646 0.00043 -0.000931 -0.000547 -P 5.87289 0.00252 2.95561 0.002204 -0.00117 -0.000927 -P 2.91879 5.84385 5.85357 0.000894 0.00246 0.000851 -P 5.84385 2.91879 5.85357 0.00246 0.000894 0.000851 -P 5.84179 5.84179 2.90635 0.001267 0.001267 0.002786 -P 2.98763 2.98763 8.75978 -0.002733 -0.002733 0.000517 -P 2.86694 8.75501 2.87411 -0.00065 0.003478 0.001759 -P 8.75501 2.86694 2.87411 0.003478 -0.00065 0.001759 -P 2.93343 2.93343 2.92629 -0.000773 -0.000773 0.001556 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32345544 stress="4.95153 4.18173 3.47562 4.18173 4.95153 3.47562 3.47562 3.47562 1.68194" pbc="T T T" -In 9.78924 9.78924 7.87136 -0.000549 -0.000549 -0.002988 -In 10.44915 10.44915 10.39167 0.001874 0.001874 0.004918 -In 10.24951 6.96032 7.15768 -0.003993 -0.000281 -0.004216 -In 6.96032 10.24951 7.15768 -0.000281 -0.003993 -0.004216 -In 7.33258 7.33258 10.26615 0.000966 0.000966 0.00018 -In 1.50878 10.31438 7.38782 0.003041 -0.000103 -0.000871 -In 1.47503 7.34044 10.24282 -0.001925 -0.003526 -0.000605 -In 10.31438 1.50878 7.38782 -0.000103 0.003041 -0.000871 -In 10.24928 7.3239 1.49012 -0.002128 -0.000339 -8.3e-5 -In 7.34044 1.47503 10.24282 -0.003526 -0.001925 -0.000605 -In 7.3239 10.24928 1.49012 -0.000339 -0.002128 -8.3e-5 -In 10.24281 10.24281 4.40187 -0.002379 -0.002379 -0.002786 -In 10.24698 4.38397 10.283 -0.002456 0.002421 -0.001464 -In 4.38397 10.24698 10.283 0.002421 -0.002456 -0.001464 -In 7.29937 7.29937 4.37862 0.003103 0.003103 0.001364 -In 7.27462 4.38527 7.33268 0.004909 0.00155 0.001827 -In 4.38527 7.27462 7.33268 0.00155 0.004909 0.001827 -In 1.62358 1.62358 10.33337 -0.001889 -0.001889 -0.00348 -In 1.45162 10.26628 1.4597 0.001925 -0.002531 -0.000288 -In 10.26628 1.45162 1.4597 -0.002531 0.001925 -0.000288 -In 1.45723 7.33692 4.43268 0.000263 -0.002959 -0.000868 -In 1.47435 4.37642 7.3084 -0.001093 -0.000553 0.001411 -In 7.33692 1.45723 4.43268 -0.002959 0.000263 -0.000868 -In 4.37642 1.47435 7.3084 -0.000553 -0.001093 0.001411 -In 7.31479 4.3896 1.45011 0.00105 -0.000188 -0.001938 -In 4.3896 7.31479 1.45011 -0.000188 0.00105 -0.001938 -In 10.25998 4.28439 4.28129 -0.003405 2.8e-5 -0.001461 -In 4.28439 10.25998 4.28129 2.8e-5 -0.003405 -0.001461 -In 4.40183 4.40183 10.25711 0.001058 0.001058 -0.000163 -In 1.47366 1.47366 4.39032 0.00137 0.00137 -0.000169 -In 1.47582 4.43478 1.49666 -0.000265 -0.001944 0.001257 -In 4.43478 1.47582 1.49666 -0.001944 -0.000265 0.001257 -In 4.38992 4.38992 4.39012 -0.002991 -0.002991 0.001155 -P 7.9641 7.9641 7.92975 -0.000522 -0.000522 -0.000238 -P 0.20479 0.20479 8.88567 -0.001531 -0.001531 -0.000438 -P 0.01862 8.77374 0.02683 -0.002372 -0.001769 0.002509 -P 8.77374 0.01862 0.02683 -0.001769 -0.002372 0.002509 -P 11.67121 8.80664 5.96939 -0.000766 0.001174 -0.004052 -P 0.02731 5.81535 8.81184 -0.000134 -0.004232 0.002097 -P 8.80664 11.67121 5.96939 0.001174 -0.000766 -0.004052 -P 8.79418 5.87402 0.01712 0.001848 0.00222 0.001078 -P 5.81535 0.02731 8.81184 -0.004232 -0.000134 0.002097 -P 5.87402 8.79418 0.01712 0.00222 0.001848 0.001078 -P 8.7251 5.66225 5.68606 0.002807 0.002847 0.001733 -P 5.66225 8.7251 5.68606 0.002847 0.002807 0.001733 -P 5.83659 5.83659 8.82013 -0.001461 -0.001461 0.004447 -P 2.95174 8.78477 8.79073 0.001918 0.004181 0.001478 -P 8.78477 2.95174 8.79073 0.004181 0.001918 0.001478 -P 8.77982 8.77982 2.95145 0.002375 0.002375 0.001405 -P 2.95981 0.02211 0.049 0.00016 -8.5e-5 -0.001574 -P 0.02211 2.95981 0.049 -8.5e-5 0.00016 -0.001574 -P 0.00049 0.00049 2.94762 -0.001794 -0.001794 -0.001972 -P 2.92674 0.00658 5.83898 0.001284 0.001182 -9.7e-5 -P 0.00658 2.92674 5.83898 0.001182 0.001284 -9.7e-5 -P 2.92192 5.85828 -0.00645 -0.000858 0.000368 -0.000582 -P 0.00251 5.87288 2.95559 -0.001092 0.002268 -0.000857 -P 5.85828 2.92192 -0.00645 0.000368 -0.000858 -0.000582 -P 5.87288 0.00251 2.95559 0.002268 -0.001092 -0.000857 -P 2.9188 5.84386 5.8536 0.000871 0.00248 0.000725 -P 5.84386 2.9188 5.8536 0.00248 0.000871 0.000725 -P 5.8418 5.8418 2.90636 0.001243 0.001243 0.002802 -P 2.98764 2.98764 8.75977 -0.002853 -0.002853 0.000572 -P 2.86694 8.75498 2.87412 -0.000727 0.003628 0.001715 -P 8.75498 2.86694 2.87412 0.003628 -0.000727 0.001715 -P 2.93342 2.93342 2.92629 -0.000719 -0.000719 0.001645 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.32351167 stress="4.95589 4.20527 3.48373 4.20527 4.95589 3.48373 3.48373 3.48373 1.67534" pbc="T T T" -In 9.78944 9.78944 7.87035 0.001001 0.001001 0.001866 -In 10.44901 10.44901 10.39161 0.000726 0.000726 0.001129 -In 10.2493 6.9605 7.15723 0.002912 0.001294 0.001142 -In 6.9605 10.2493 7.15723 0.001294 0.002912 0.001142 -In 7.33297 7.33297 10.26635 0.000124 0.000124 0.000116 -In 1.50919 10.31455 7.38762 0.000452 -8.2e-5 -0.000592 -In 1.47441 7.34008 10.24267 -0.000614 -0.000787 -0.000231 -In 10.31455 1.50919 7.38762 -8.2e-5 0.000452 -0.000592 -In 10.24899 7.32418 1.49026 -0.000212 -0.000937 0.000401 -In 7.34008 1.47441 10.24267 -0.000787 -0.000614 -0.000231 -In 7.32418 10.24899 1.49026 -0.000937 -0.000212 0.000401 -In 10.24259 10.24259 4.40141 0.001019 0.001019 -0.000674 -In 10.24669 4.38447 10.2831 -0.000715 0.000407 0.001534 -In 4.38447 10.24669 10.2831 0.000407 -0.000715 0.001534 -In 7.30005 7.30005 4.37876 -0.000241 -0.000241 0.002249 -In 7.27574 4.38573 7.3334 0.000407 0.001301 0.000598 -In 4.38573 7.27574 7.3334 0.001301 0.000407 0.000598 -In 1.62351 1.62351 10.33298 -0.002618 -0.002618 -0.000132 -In 1.45174 10.2657 1.45952 0.000318 -9.0e-5 -0.000982 -In 10.2657 1.45174 1.45952 -9.0e-5 0.000318 -0.000982 -In 1.45718 7.33643 4.43264 0.0003 -0.002175 -0.000338 -In 1.47416 4.37644 7.30848 0.001095 0.000133 -0.000156 -In 7.33643 1.45718 4.43264 -0.002175 0.0003 -0.000338 -In 4.37644 1.47416 7.30848 0.000133 0.001095 -0.000156 -In 7.3148 4.38968 1.44999 -6.6e-5 -0.00079 -0.000168 -In 4.38968 7.3148 1.44999 -0.00079 -6.6e-5 -0.000168 -In 10.25954 4.28433 4.28081 0.001115 0.001862 0.001973 -In 4.28433 10.25954 4.28081 0.001862 0.001115 0.001973 -In 4.40181 4.40181 10.25719 -0.00149 -0.00149 0.001992 -In 1.47334 1.47334 4.39014 -0.000777 -0.000777 -0.000941 -In 1.47567 4.43439 1.49679 -0.001502 -0.000835 -0.000406 -In 4.43439 1.47567 1.49679 -0.000835 -0.001502 -0.000406 -In 4.38983 4.38983 4.39055 -0.001719 -0.001719 0.000739 -P 7.96409 7.96409 7.92975 -0.000333 -0.000333 0.000589 -P 0.20464 0.20464 8.88573 -0.002026 -0.002026 -0.003163 -P 0.01811 8.77351 0.02695 0.000313 -0.001249 2.0e-6 -P 8.77351 0.01811 0.02695 -0.001249 0.000313 2.0e-6 -P 11.67118 8.80683 5.9689 0.001137 0.00033 -0.001745 -P 0.02701 5.81504 8.81188 -0.001503 -0.000686 -0.002089 -P 8.80683 11.67118 5.9689 0.00033 0.001137 -0.001745 -P 8.79439 5.87441 0.01753 -0.001006 0.000663 -0.000902 -P 5.81504 0.02701 8.81188 -0.000686 -0.001503 -0.002089 -P 5.87441 8.79439 0.01753 0.000663 -0.001006 -0.000902 -P 8.7256 5.66266 5.68616 -0.001855 -0.001 -0.002022 -P 5.66266 8.7256 5.68616 -0.001 -0.001855 -0.002022 -P 5.8366 5.8366 8.82091 0.001196 0.001196 -0.000294 -P 2.95168 8.78524 8.79127 -0.000443 0.000744 0.000924 -P 8.78524 2.95168 8.79127 0.000744 -0.000443 0.000924 -P 8.78008 8.78008 2.95151 7.5e-5 7.5e-5 2.0e-5 -P 2.95967 0.02177 0.04873 0.000848 0.001291 -0.000786 -P 0.02177 2.95967 0.04873 0.001291 0.000848 -0.000786 -P 3.0e-5 3.0e-5 2.94699 0.001158 0.001158 -0.000756 -P 2.92689 0.00667 5.83873 0.002382 9.6e-5 -0.001527 -P 0.00667 2.92689 5.83873 9.6e-5 0.002382 -0.001527 -P 2.9215 5.85841 -0.00648 0.001387 -0.001679 0.000638 -P 0.00216 5.87306 2.9553 0.000622 -0.000358 0.000364 -P 5.85841 2.9215 -0.00648 -0.001679 0.001387 0.000638 -P 5.87306 0.00216 2.9553 -0.000358 0.000622 0.000364 -P 2.9191 5.84438 5.85416 0.001331 0.001462 0.001882 -P 5.84438 2.9191 5.85416 0.001462 0.001331 0.001882 -P 5.84211 5.84211 2.90681 -0.000265 -0.000265 0.001831 -P 2.98746 2.98746 8.75968 -0.000328 -0.000328 0.000653 -P 2.86685 8.75502 2.87435 -0.001179 -0.001411 -0.001213 -P 8.75502 2.86685 2.87435 -0.001411 -0.001179 -0.001213 -P 2.93316 2.93316 2.92652 0.001468 0.001468 0.002172 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.3235109 stress="4.95777 4.20619 3.48398 4.20619 4.95777 3.48398 3.48398 3.48398 1.67699" pbc="T T T" -In 9.78945 9.78945 7.87026 0.001117 0.001117 0.002249 -In 10.449 10.449 10.3916 0.000669 0.000669 0.000876 -In 10.24928 6.96052 7.1572 0.00346 0.001429 0.001558 -In 6.96052 10.24928 7.1572 0.001429 0.00346 0.001558 -In 7.333 7.333 10.26637 2.5e-5 2.5e-5 9.5e-5 -In 1.50923 10.31456 7.3876 0.000256 -5.5e-5 -0.000579 -In 1.47436 7.34006 10.24265 -0.000495 -0.000614 -0.000189 -In 10.31456 1.50923 7.3876 -5.5e-5 0.000256 -0.000579 -In 10.24897 7.3242 1.49027 -1.0e-6 -0.001034 0.00041 -In 7.34006 1.47436 10.24265 -0.000614 -0.000495 -0.000189 -In 7.3242 10.24897 1.49027 -0.001034 -1.0e-6 0.00041 -In 10.24257 10.24257 4.40137 0.001315 0.001315 -0.000466 -In 10.24667 4.38451 10.28311 -0.000542 0.000227 0.00176 -In 4.38451 10.24667 10.28311 0.000227 -0.000542 0.00176 -In 7.3001 7.3001 4.37877 -0.000561 -0.000561 0.002316 -In 7.27583 4.38577 7.33346 2.6e-5 0.00126 0.000494 -In 4.38577 7.27583 7.33346 0.00126 2.6e-5 0.000494 -In 1.6235 1.6235 10.33295 -0.00267 -0.00267 0.000138 -In 1.45175 10.26565 1.45951 0.000204 0.000142 -0.00102 -In 10.26565 1.45175 1.45951 0.000142 0.000204 -0.00102 -In 1.45718 7.33639 4.43263 0.000306 -0.00213 -0.000275 -In 1.47415 4.37644 7.30849 0.001304 0.000174 -0.000301 -In 7.33639 1.45718 4.43263 -0.00213 0.000306 -0.000275 -In 4.37644 1.47415 7.30849 0.000174 0.001304 -0.000301 -In 7.31481 4.38969 1.44998 -0.00018 -0.000849 -6.0e-6 -In 4.38969 7.31481 1.44998 -0.000849 -0.00018 -6.0e-6 -In 10.25951 4.28433 4.28077 0.001492 0.002006 0.002253 -In 4.28433 10.25951 4.28077 0.002006 0.001492 0.002253 -In 4.40181 4.40181 10.25719 -0.0017 -0.0017 0.002163 -In 1.47331 1.47331 4.39012 -0.000928 -0.000928 -0.000998 -In 1.47566 4.43435 1.4968 -0.001593 -0.000761 -0.000557 -In 4.43435 1.47566 1.4968 -0.000761 -0.001593 -0.000557 -In 4.38982 4.38982 4.39059 -0.001624 -0.001624 0.000695 -P 7.96409 7.96409 7.92975 -0.00034 -0.00034 0.000644 -P 0.20463 0.20463 8.88573 -0.002043 -0.002043 -0.003351 -P 0.01807 8.77349 0.02696 0.000508 -0.00121 -0.000177 -P 8.77349 0.01807 0.02696 -0.00121 0.000508 -0.000177 -P 11.67118 8.80685 5.96886 0.001231 0.000224 -0.001576 -P 0.02699 5.81502 8.81188 -0.001586 -0.000405 -0.002364 -P 8.80685 11.67118 5.96886 0.000224 0.001231 -0.001576 -P 8.79441 5.87444 0.01756 -0.001222 0.000563 -0.001076 -P 5.81502 0.02699 8.81188 -0.000405 -0.001586 -0.002364 -P 5.87444 8.79441 0.01756 0.000563 -0.001222 -0.001076 -P 8.72565 5.6627 5.68616 -0.002182 -0.001255 -0.002291 -P 5.6627 8.72565 5.68616 -0.001255 -0.002182 -0.002291 -P 5.8366 5.8366 8.82097 0.001434 0.001434 -0.000653 -P 2.95168 8.78528 8.79132 -0.000546 0.000477 0.000816 -P 8.78528 2.95168 8.79132 0.000477 -0.000546 0.000816 -P 8.7801 8.7801 2.95151 -9.1e-5 -9.1e-5 -7.6e-5 -P 2.95966 0.02175 0.04871 0.000917 0.001386 -0.000697 -P 0.02175 2.95966 0.04871 0.001386 0.000917 -0.000697 -P -1.0e-5 -1.0e-5 2.94694 0.001361 0.001361 -0.000612 -P 2.9269 0.00668 5.8387 0.002428 -2.1e-5 -0.001596 -P 0.00668 2.9269 5.8387 -2.1e-5 0.002428 -0.001596 -P 2.92147 5.85842 -0.00649 0.001572 -0.00184 0.000712 -P 0.00213 5.87308 2.95527 0.000738 -0.000558 0.000479 -P 5.85842 2.92147 -0.00649 -0.00184 0.001572 0.000712 -P 5.87308 0.00213 2.95527 -0.000558 0.000738 0.000479 -P 2.91913 5.84442 5.8542 0.001306 0.001347 0.001894 -P 5.84442 2.91913 5.8542 0.001347 0.001306 0.001894 -P 5.84214 5.84214 2.90685 -0.000366 -0.000366 0.001691 -P 2.98745 2.98745 8.75967 -0.000156 -0.000156 0.000672 -P 2.86685 8.75503 2.87437 -0.001182 -0.001763 -0.001456 -P 8.75503 2.86685 2.87437 -0.001763 -0.001182 -0.001456 -P 2.93314 2.93314 2.92654 0.001598 0.001598 0.002184 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2717447 stress="5.08657 3.85284 3.69956 3.85284 5.08657 3.69956 3.69956 3.69956 2.06852" pbc="T T T" -In 9.74921 9.74921 7.95064 0.076363 0.076363 -0.093933 -In 10.4524 10.4524 10.43946 0.092163 0.092163 -0.045162 -In 10.24717 6.96354 7.14453 0.036767 -0.006577 0.030435 -In 6.96354 10.24717 7.14453 -0.006577 0.036767 0.030435 -In 7.29675 7.29675 10.2483 0.013333 0.013333 0.010716 -In 1.50728 10.32084 7.38059 -0.058498 -0.013364 0.009841 -In 1.47008 7.34562 10.24187 -0.00958 -0.020253 0.013147 -In 10.32084 1.50728 7.38059 -0.013364 -0.058498 0.009841 -In 10.25401 7.3271 1.47795 0.011607 -0.009752 -0.003584 -In 7.34562 1.47008 10.24187 -0.020253 -0.00958 0.013147 -In 7.3271 10.25401 1.47795 -0.009752 0.011607 -0.003584 -In 10.2393 10.2393 4.40011 0.03426 0.03426 0.004245 -In 10.23724 4.38066 10.2645 0.022497 0.040701 0.021926 -In 4.38066 10.23724 10.2645 0.040701 0.022497 0.021926 -In 7.30524 7.30524 4.37982 0.018278 0.018278 0.012958 -In 7.26944 4.37915 7.33055 0.018617 0.017609 0.006351 -In 4.37915 7.26944 7.33055 0.017609 0.018617 0.006351 -In 1.63484 1.63484 10.31092 -0.118218 -0.118218 0.049785 -In 1.50718 10.26893 1.49746 -0.122262 0.035969 -0.066352 -In 10.26893 1.50718 1.49746 0.035969 -0.122262 -0.066352 -In 1.45624 7.32885 4.42476 -0.041433 0.005311 0.018487 -In 1.48463 4.37643 7.31282 -0.091355 0.100927 -0.056878 -In 7.32885 1.45624 4.42476 0.005311 -0.041433 0.018487 -In 4.37643 1.48463 7.31282 0.100927 -0.091355 -0.056878 -In 7.31345 4.4017 1.45443 -0.004719 -0.011094 -0.05016 -In 4.4017 7.31345 1.45443 -0.011094 -0.004719 -0.05016 -In 10.29122 4.30045 4.29835 -0.105966 -0.032298 -0.074246 -In 4.30045 10.29122 4.29835 -0.032298 -0.105966 -0.074246 -In 4.37721 4.37721 10.28716 -0.007815 -0.007815 -0.099133 -In 1.47176 1.47176 4.39732 0.009587 0.009587 -0.020529 -In 1.47354 4.41366 1.47555 0.021245 0.060073 0.055451 -In 4.41366 1.47354 1.47555 0.060073 0.021245 0.055451 -In 4.387 4.387 4.38615 -0.001154 -0.001154 0.00889 -P 7.93569 7.93569 7.91203 0.009225 0.009225 0.017573 -P 0.20377 0.20377 8.88648 -0.088263 -0.088263 0.006016 -P 0.05602 8.79188 0.05791 -0.041082 -0.059533 -0.015222 -P 8.79188 0.05602 0.05791 -0.059533 -0.041082 -0.015222 -P 11.67071 8.8065 5.9629 -0.011606 -0.01235 0.011324 -P 0.0271 5.81393 8.80645 -0.017895 0.048464 -0.005055 -P 8.8065 11.67071 5.9629 -0.01235 -0.011606 0.011324 -P 8.7947 5.87253 0.00463 -0.026986 0.031076 0.012245 -P 5.81393 0.0271 8.80645 0.048464 -0.017895 -0.005055 -P 5.87253 8.7947 0.00463 0.031076 -0.026986 0.012245 -P 8.72776 5.65426 5.68142 -0.053764 0.062706 0.051292 -P 5.65426 8.72776 5.68142 0.062706 -0.053764 0.051292 -P 5.7903 5.7903 8.82061 0.136802 0.136802 -0.039374 -P 2.94436 8.78444 8.78125 -0.00238 -0.031549 -0.01663 -P 8.78444 2.94436 8.78125 -0.031549 -0.00238 -0.01663 -P 8.78099 8.78099 2.93973 -0.009406 -0.009406 0.018073 -P 2.96079 0.01963 0.02356 -0.025025 0.003569 0.031778 -P 0.01963 2.96079 0.02356 0.003569 -0.025025 0.031778 -P 0.0064 0.0064 2.94551 -0.02405 -0.02405 0.025203 -P 2.93726 0.01661 5.84416 -0.093309 0.01458 0.034964 -P 0.01661 2.93726 5.84416 0.01458 -0.093309 0.034964 -P 2.9207 5.85818 11.70175 -0.033481 0.079336 0.060378 -P 0.007 5.8598 2.93602 0.046784 0.107642 8.5e-5 -P 5.85818 2.9207 11.70175 0.079336 -0.033481 0.060378 -P 5.8598 0.007 2.93602 0.107642 0.046784 8.5e-5 -P 2.9186 5.83937 5.85168 -0.017262 0.017197 -0.044165 -P 5.83937 2.9186 5.85168 0.017197 -0.017262 -0.044165 -P 5.84557 5.84557 2.91821 -0.015524 -0.015524 -0.045319 -P 2.98705 2.98705 8.7362 0.052476 0.052476 0.202883 -P 2.9038 8.74829 2.90367 -0.0408 0.043804 -0.013742 -P 8.74829 2.9038 2.90367 0.043804 -0.0408 -0.013742 -P 2.92971 2.92971 2.92609 -0.010364 -0.010364 -0.036233 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.28997745 stress="5.06329 4.026 3.63902 4.026 5.06329 3.63902 3.63902 3.63902 1.99842" pbc="T T T" -In 9.7527 9.7527 7.94502 0.054684 0.054684 -0.070931 -In 10.4573 10.4573 10.43817 0.043518 0.043518 -0.025133 -In 10.24887 6.96313 7.14598 0.007176 0.010977 0.022418 -In 6.96313 10.24887 7.14598 0.010977 0.007176 0.022418 -In 7.29728 7.29728 10.24872 0.037097 0.037097 0.019584 -In 1.50425 10.32016 7.38106 -0.036298 -0.029746 0.010736 -In 1.46957 7.34454 10.24256 -2.4e-5 -0.006441 0.005559 -In 10.32016 1.50425 7.38106 -0.029746 -0.036298 0.010736 -In 10.25462 7.32652 1.47772 -0.010948 -0.000143 0.00466 -In 7.34454 1.46957 10.24256 -0.006441 -2.4e-5 0.005559 -In 7.32652 10.25462 1.47772 -0.000143 -0.010948 0.00466 -In 10.24125 10.24125 4.40038 0.005581 0.005581 0.004854 -In 10.23867 4.38308 10.26591 0.001724 0.013224 0.012361 -In 4.38308 10.23867 10.26591 0.013224 0.001724 0.012361 -In 7.30651 7.30651 4.38078 -0.004135 -0.004135 -0.010381 -In 7.27071 4.38048 7.33127 0.000428 -0.002108 -0.012122 -In 4.38048 7.27071 7.33127 -0.002108 0.000428 -0.012122 -In 1.62886 1.62886 10.31336 -0.078365 -0.078365 0.022042 -In 1.50104 10.27059 1.49408 -0.0939 0.014569 -0.048217 -In 10.27059 1.50104 1.49408 0.014569 -0.0939 -0.048217 -In 1.45417 7.32905 4.42565 -0.015732 0.031203 0.015519 -In 1.48008 4.382 7.30998 -0.030403 0.027491 -0.009877 -In 7.32905 1.45417 4.42565 0.031203 -0.015732 0.015519 -In 4.382 1.48008 7.30998 0.027491 -0.030403 -0.009877 -In 7.31315 4.40119 1.45183 0.016033 -0.013703 -0.016238 -In 4.40119 7.31315 1.45183 -0.013703 0.016033 -0.016238 -In 10.28722 4.3003 4.29581 -0.077964 -0.026556 -0.044366 -In 4.3003 10.28722 4.29581 -0.026556 -0.077964 -0.044366 -In 4.37856 4.37856 10.28383 0.025806 0.025806 -0.054238 -In 1.4723 1.4723 4.39653 0.007693 0.007693 -0.029211 -In 1.47506 4.41728 1.47883 0.000211 0.034153 0.028332 -In 4.41728 1.47506 1.47883 0.034153 0.000211 0.028332 -In 4.38734 4.38734 4.38696 -0.011623 -0.011623 -0.012847 -P 7.93635 7.93635 7.91291 0.030044 0.030044 0.014099 -P 0.19936 0.19936 8.88674 -0.043932 -0.043932 -0.0034 -P 0.05391 8.78902 0.05709 -0.046176 -0.032725 -0.03287 -P 8.78902 0.05391 0.05709 -0.032725 -0.046176 -0.03287 -P 11.67016 8.80597 5.96353 -0.012503 -0.008615 0.005465 -P 0.02626 5.81634 8.80619 -0.013976 0.036094 0.012587 -P 8.80597 11.67016 5.96353 -0.008615 -0.012503 0.005465 -P 8.79338 5.8741 0.00529 -0.011767 0.020285 0.008868 -P 5.81634 0.02626 8.80619 0.036094 -0.013976 0.012587 -P 5.8741 8.79338 0.00529 0.020285 -0.011767 0.008868 -P 8.72518 5.65752 5.68412 -0.013618 0.034298 0.025024 -P 5.65752 8.72518 5.68412 0.034298 -0.013618 0.025024 -P 5.79732 5.79732 8.81875 0.073022 0.073022 -0.01521 -P 2.94401 8.78249 8.78006 0.001343 -0.001102 0.007817 -P 8.78249 2.94401 8.78006 -0.001102 0.001343 0.007817 -P 8.7803 8.7803 2.94068 0.008932 0.008932 0.0102 -P 2.95908 0.0194 0.02477 0.00709 0.007359 0.045717 -P 0.0194 2.95908 0.02477 0.007359 0.00709 0.045717 -P 0.00502 0.00502 2.94696 -0.007949 -0.007949 0.016366 -P 2.93225 0.01728 5.84572 -0.041363 -0.016033 0.008903 -P 0.01728 2.93225 5.84572 -0.016033 -0.041363 0.008903 -P 2.91908 5.86209 11.70491 -0.007641 0.031618 0.013912 -P 0.00943 5.86518 2.93619 0.005719 0.053242 0.016205 -P 5.86209 2.91908 11.70491 0.031618 -0.007641 0.013912 -P 5.86518 0.00943 2.93619 0.053242 0.005719 0.016205 -P 2.91725 5.83978 5.84905 0.005383 0.029389 -0.018694 -P 5.83978 2.91725 5.84905 0.029389 0.005383 -0.018694 -P 5.84436 5.84436 2.91554 0.00244 0.00244 -0.021243 -P 2.98787 2.98787 8.74499 0.012978 0.012978 0.085071 -P 2.9001 8.74916 2.90149 -0.036262 0.038143 -0.023073 -P 8.74916 2.9001 2.90149 0.038143 -0.036262 -0.023073 -P 2.92891 2.92891 2.92373 0.002806 0.002806 -0.006874 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.29665137 stress="5.06153 4.20162 3.57668 4.20162 5.06153 3.57668 3.57668 3.57668 1.95414" pbc="T T T" -In 9.75636 9.75636 7.93914 0.032098 0.032098 -0.047357 -In 10.46244 10.46244 10.43681 -0.009002 -0.009002 -0.001189 -In 10.25066 6.96271 7.14751 -0.023946 0.029445 0.013717 -In 6.96271 10.25066 7.14751 0.029445 -0.023946 0.013717 -In 7.29784 7.29784 10.24915 0.062393 0.062393 0.029655 -In 1.50108 10.31944 7.38155 -0.012893 -0.046807 0.011573 -In 1.46903 7.3434 10.24329 0.009987 0.007907 -0.002314 -In 10.31944 1.50108 7.38155 -0.046807 -0.012893 0.011573 -In 10.25527 7.32592 1.47748 -0.034602 0.009728 0.013349 -In 7.3434 1.46903 10.24329 0.007907 0.009987 -0.002314 -In 7.32592 10.25527 1.47748 0.009728 -0.034602 0.013349 -In 10.24329 10.24329 4.40067 -0.024553 -0.024553 0.005925 -In 10.24017 4.38561 10.26738 -0.019628 -0.015117 0.002855 -In 4.38561 10.24017 10.26738 -0.015117 -0.019628 0.002855 -In 7.30785 7.30785 4.38179 -0.02719 -0.02719 -0.034588 -In 7.27203 4.38187 7.33202 -0.01844 -0.022589 -0.031059 -In 4.38187 7.27203 7.33202 -0.022589 -0.01844 -0.031059 -In 1.62261 1.62261 10.31591 -0.036708 -0.036708 -0.006931 -In 1.49463 10.27233 1.49054 -0.064314 -0.007711 -0.029475 -In 10.27233 1.49463 1.49054 -0.007711 -0.064314 -0.029475 -In 1.452 7.32927 4.42658 0.011246 0.058602 0.012895 -In 1.47532 4.38783 7.30702 0.030638 -0.047082 0.036711 -In 7.32927 1.452 4.42658 0.058602 0.011246 0.012895 -In 4.38783 1.47532 7.30702 -0.047082 0.030638 0.036711 -In 7.31284 4.40066 1.44912 0.037907 -0.01591 0.019145 -In 4.40066 7.31284 1.44912 -0.01591 0.037907 0.019145 -In 10.28304 4.30015 4.29315 -0.049737 -0.020305 -0.013864 -In 4.30015 10.28304 4.29315 -0.020305 -0.049737 -0.013864 -In 4.37998 4.37998 10.28035 0.061443 0.061443 -0.007254 -In 1.47286 1.47286 4.3957 0.005797 0.005797 -0.038476 -In 1.47664 4.42106 1.48227 -0.021093 0.007715 0.000768 -In 4.42106 1.47664 1.48227 0.007715 -0.021093 0.000768 -In 4.3877 4.3877 4.38781 -0.022421 -0.022421 -0.035432 -P 7.93704 7.93704 7.91383 0.051634 0.051634 0.010403 -P 0.19474 0.19474 8.88703 0.003804 0.003804 -0.015054 -P 0.05171 8.78604 0.05624 -0.051503 -0.004322 -0.051603 -P 8.78604 0.05171 0.05624 -0.004322 -0.051503 -0.051603 -P 11.66958 8.80542 5.9642 -0.013383 -0.004808 -0.000812 -P 0.02538 5.81886 8.80591 -0.009677 0.022989 0.03138 -P 8.80542 11.66958 5.9642 -0.004808 -0.013383 -0.000812 -P 8.792 5.87574 0.00599 0.004197 0.009 0.005407 -P 5.81886 0.02538 8.80591 0.022989 -0.009677 0.03138 -P 5.87574 8.792 0.00599 0.009 0.004197 0.005407 -P 8.72247 5.66094 5.68694 0.028196 0.004869 -0.002182 -P 5.66094 8.72247 5.68694 0.004869 0.028196 -0.002182 -P 5.80467 5.80467 8.81681 0.006412 0.006412 0.008513 -P 2.94365 8.78046 8.77881 0.00479 0.030371 0.033078 -P 8.78046 2.94365 8.77881 0.030371 0.00479 0.033078 -P 8.77958 8.77958 2.94166 0.02809 0.02809 0.001822 -P 2.9573 0.01916 0.02603 0.040301 0.010836 0.059908 -P 0.01916 2.9573 0.02603 0.010836 0.040301 0.059908 -P 0.00357 0.00357 2.94848 0.009181 0.009181 0.006852 -P 2.92701 0.01798 5.84735 0.012289 -0.046984 -0.016965 -P 0.01798 2.92701 5.84735 -0.046984 0.012289 -0.016965 -P 2.91738 5.86619 0.0007 0.018065 -0.017804 -0.03432 -P 0.01198 5.87081 2.93636 -0.037274 -0.003544 0.032012 -P 5.86619 2.91738 0.0007 -0.017804 0.018065 -0.03432 -P 5.87081 0.01198 2.93636 -0.003544 -0.037274 0.032012 -P 2.91583 5.84022 5.84629 0.028806 0.041863 0.007689 -P 5.84022 2.91583 5.84629 0.041863 0.028806 0.007689 -P 5.84309 5.84309 2.91275 0.020825 0.020825 0.003617 -P 2.98874 2.98874 8.75418 -0.029096 -0.029096 -0.034766 -P 2.89623 8.75008 2.8992 -0.031503 0.032195 -0.032573 -P 8.75008 2.89623 2.8992 0.032195 -0.031503 -0.032573 -P 2.92806 2.92806 2.92127 0.016328 0.016328 0.023621 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30424597 stress="5.10323 4.30122 3.71458 4.30122 5.10323 3.71458 3.71458 3.71458 1.88942" pbc="T T T" -In 9.75955 9.75955 7.93426 0.035999 0.035999 -0.024059 -In 10.4637 10.4637 10.43626 -0.022242 -0.022242 -0.025632 -In 10.24986 6.96432 7.14886 -0.014572 0.015888 0.013778 -In 6.96432 10.24986 7.14886 0.015888 -0.014572 0.013778 -In 7.30175 7.30175 10.25107 0.052152 0.052152 0.007502 -In 1.49921 10.31641 7.38242 0.002679 -0.030434 0.001399 -In 1.46944 7.34347 10.24341 0.012373 0.009176 -0.001524 -In 10.31641 1.49921 7.38242 -0.030434 0.002679 0.001399 -In 10.25344 7.32629 1.47819 -0.021533 0.005769 0.014158 -In 7.34347 1.46944 10.24341 0.009176 0.012373 -0.001524 -In 7.32629 10.25344 1.47819 0.005769 -0.021533 0.014158 -In 10.24254 10.24254 4.40112 -0.0124 -0.0124 0.005075 -In 10.23952 4.3856 10.26807 -0.004872 -0.010846 0.012979 -In 4.3856 10.23952 10.26807 -0.010846 -0.004872 0.012979 -In 7.3067 7.3067 4.38009 -0.015052 -0.015052 -0.022065 -In 7.2714 4.38102 7.33043 -0.002678 -0.008888 -0.011325 -In 4.38102 7.2714 7.33043 -0.008888 -0.002678 -0.011325 -In 1.61823 1.61823 10.31639 -0.004596 -0.004596 0.008864 -In 1.48855 10.27249 1.48755 -0.047763 -0.008838 -0.030308 -In 10.27249 1.48855 1.48755 -0.008838 -0.047763 -0.030308 -In 1.45191 7.33283 4.42767 0.013207 0.040392 0.002918 -In 1.47548 4.38707 7.30816 0.021495 -0.036378 0.021869 -In 7.33283 1.45191 4.42767 0.040392 0.013207 0.002918 -In 4.38707 1.47548 7.30816 -0.036378 0.021495 0.021869 -In 7.31498 4.39952 1.44931 0.024338 -0.013692 0.018551 -In 4.39952 7.31498 1.44931 -0.013692 0.024338 0.018551 -In 10.27861 4.29889 4.29139 -0.02282 -0.012569 -0.000511 -In 4.29889 10.27861 4.29139 -0.012569 -0.02282 -0.000511 -In 4.38414 4.38414 10.27869 0.030605 0.030605 -0.01482 -In 1.4734 1.4734 4.39312 0.004617 0.004617 -0.005158 -In 1.47594 4.42285 1.48352 -0.009797 0.018269 0.008382 -In 4.42285 1.47594 1.48352 0.018269 -0.009797 0.008382 -In 4.38649 4.38649 4.38599 -0.002236 -0.002236 -0.016869 -P 7.94035 7.94035 7.91477 0.03547 0.03547 0.020918 -P 0.19335 0.19335 8.88623 0.005798 0.005798 -0.020134 -P 0.04787 8.78473 0.05287 -0.039117 -0.005902 -0.035425 -P 8.78473 0.04787 0.05287 -0.005902 -0.039117 -0.035425 -P 11.66858 8.80494 5.96439 -0.012691 -0.000283 -0.00038 -P 0.0245 5.82111 8.80769 -0.004998 0.003836 0.016079 -P 8.80494 11.66858 5.96439 -0.000283 -0.012691 -0.00038 -P 8.79177 5.87685 0.00655 0.008838 -0.001583 0.005568 -P 5.82111 0.0245 8.80769 0.003836 -0.004998 0.016079 -P 5.87685 8.79177 0.00655 -0.001583 0.008838 0.005568 -P 8.72319 5.66243 5.6878 0.018372 0.000851 -0.007605 -P 5.66243 8.72319 5.6878 0.000851 0.018372 -0.007605 -P 5.80763 5.80763 8.81664 0.017236 0.017236 -7.2e-5 -P 2.9438 8.78155 8.78034 0.008463 0.014406 0.021664 -P 8.78155 2.9438 8.78034 0.014406 0.008463 0.021664 -P 8.781 8.781 2.94211 0.011459 0.011459 0.006112 -P 2.95907 0.01972 0.03004 0.019839 -0.000466 0.032114 -P 0.01972 2.95907 0.03004 -0.000466 0.019839 0.032114 -P 0.00361 0.00361 2.94941 -0.001109 -0.001109 0.004658 -P 2.9259 0.01544 5.84691 0.017273 -0.036717 -0.016085 -P 0.01544 2.9259 5.84691 -0.036717 0.017273 -0.016085 -P 2.91786 5.86656 -0.00018 0.01879 -0.019606 -0.023537 -P 0.01066 5.87257 2.93832 -0.033496 -0.008573 0.031884 -P 5.86656 2.91786 -0.00018 -0.019606 0.01879 -0.023537 -P 5.87257 0.01066 2.93832 -0.008573 -0.033496 0.031884 -P 2.91704 5.84286 5.84578 0.005454 0.010343 0.00461 -P 5.84286 2.91704 5.84578 0.010343 0.005454 0.00461 -P 5.84389 5.84389 2.91198 0.006221 0.006221 -0.005909 -P 2.98731 2.98731 8.75534 -0.017334 -0.017334 -0.008265 -P 2.893 8.75232 2.89646 -0.034881 0.018026 -0.035874 -P 8.75232 2.893 2.89646 0.018026 -0.034881 -0.035874 -P 2.92874 2.92874 2.92181 0.011328 0.011328 0.003097 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.30941731 stress="5.18013 4.47655 3.95442 4.47655 5.18013 3.95442 3.95442 3.95442 1.78742" pbc="T T T" -In 9.76508 9.76508 7.9258 0.041914 0.041914 0.016984 -In 10.46589 10.46589 10.43532 -0.044961 -0.044961 -0.067177 -In 10.24847 6.9671 7.1512 0.002029 -0.007819 0.013856 -In 6.9671 10.24847 7.1512 -0.007819 0.002029 0.013856 -In 7.30852 7.30852 10.2544 0.034324 0.034324 -0.030882 -In 1.49595 10.31115 7.38391 0.029951 -0.002089 -0.016141 -In 1.47014 7.3436 10.24361 0.016646 0.011531 -3.2e-5 -In 10.31115 1.49595 7.38391 -0.002089 0.029951 -0.016141 -In 10.25026 7.32693 1.47942 0.001235 -0.001025 0.015668 -In 7.3436 1.47014 10.24361 0.011531 0.016646 -3.2e-5 -In 7.32693 10.25026 1.47942 -0.001025 0.001235 0.015668 -In 10.24125 10.24125 4.40191 0.008926 0.008926 0.003666 -In 10.23841 4.38559 10.26926 0.020838 -0.003259 0.030664 -In 4.38559 10.23841 10.26926 -0.003259 0.020838 0.030664 -In 7.3047 7.3047 4.37714 0.006205 0.006205 8.0e-5 -In 7.27031 4.37954 7.32769 0.025009 0.015651 0.023382 -In 4.37954 7.27031 7.32769 0.015651 0.025009 0.023382 -In 1.61064 1.61064 10.31723 0.051127 0.051127 0.03731 -In 1.47802 10.27275 1.48235 -0.018512 -0.010495 -0.032102 -In 10.27275 1.47802 1.48235 -0.010495 -0.018512 -0.032102 -In 1.45175 7.33901 4.42957 0.016764 0.009072 -0.014543 -In 1.47575 4.38576 7.31015 0.005534 -0.018106 -0.00338 -In 7.33901 1.45175 4.42957 0.009072 0.016764 -0.014543 -In 4.38576 1.47575 7.31015 -0.018106 0.005534 -0.00338 -In 7.3187 4.39756 1.44963 0.000851 -0.009915 0.017371 -In 4.39756 7.3187 1.44963 -0.009915 0.000851 0.017371 -In 10.27094 4.2967 4.28834 0.024146 0.001305 0.022885 -In 4.2967 10.27094 4.28834 0.001305 0.024146 0.022885 -In 4.39134 4.39134 10.27582 -0.022847 -0.022847 -0.026502 -In 1.47435 1.47435 4.38865 0.002486 0.002486 0.052422 -In 1.47473 4.42595 1.48569 0.009937 0.036812 0.021756 -In 4.42595 1.47473 1.48569 0.036812 0.009937 0.021756 -In 4.3844 4.3844 4.38285 0.033219 0.033219 0.015827 -P 7.9461 7.9461 7.91641 0.007584 0.007584 0.039638 -P 0.19093 0.19093 8.88485 0.009133 0.009133 -0.029593 -P 0.04121 8.78247 0.04703 -0.017773 -0.009028 -0.0075 -P 8.78247 0.04121 0.04703 -0.009028 -0.017773 -0.0075 -P 11.66684 8.80411 5.96471 -0.011397 0.007353 0.000142 -P 0.02296 5.82501 8.81076 0.002749 -0.029248 -0.010255 -P 8.80411 11.66684 5.96471 0.007353 -0.011397 0.000142 -P 8.79136 5.87878 0.00753 0.016813 -0.020057 0.005809 -P 5.82501 0.02296 8.81076 -0.029248 0.002749 -0.010255 -P 5.87878 8.79136 0.00753 -0.020057 0.016813 0.005809 -P 8.72446 5.66501 5.68929 0.001375 -0.006315 -0.017261 -P 5.66501 8.72446 5.68929 -0.006315 0.001375 -0.017261 -P 5.81276 5.81276 8.81634 0.035959 0.035959 -0.015492 -P 2.94408 8.78345 8.783 0.014529 -0.013163 0.001859 -P 8.78345 2.94408 8.783 -0.013163 0.014529 0.001859 -P 8.78345 8.78345 2.9429 -0.017481 -0.017481 0.013261 -P 2.96214 0.0207 0.03699 -0.016526 -0.020714 -0.016257 -P 0.0207 2.96214 0.03699 -0.020714 -0.016526 -0.016257 -P 0.00368 0.00368 2.95104 -0.018958 -0.018958 0.000805 -P 2.92398 0.01102 5.84616 0.025735 -0.019092 -0.014694 -P 0.01102 2.92398 5.84616 -0.019092 0.025735 -0.014694 -P 2.91869 5.86722 -0.00171 0.020167 -0.022762 -0.004941 -P 0.00836 5.87563 2.94173 -0.027065 -0.017329 0.031518 -P 5.86722 2.91869 -0.00171 -0.022762 0.020167 -0.004941 -P 5.87563 0.00836 2.94173 -0.017329 -0.027065 0.031518 -P 2.91915 5.84744 5.8449 -0.03507 -0.04426 -0.001717 -P 5.84744 2.91915 5.8449 -0.04426 -0.03507 -0.001717 -P 5.84527 5.84527 2.91066 -0.019304 -0.019304 -0.022646 -P 2.98483 2.98483 8.75735 0.002874 0.002874 0.036317 -P 2.88739 8.7562 2.89171 -0.04088 -0.006649 -0.041645 -P 8.7562 2.88739 2.89171 -0.006649 -0.04088 -0.041645 -P 2.92991 2.92991 2.92274 0.002318 0.002318 -0.032901 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.314558 stress="5.10273 4.29063 3.7023 4.29063 5.10273 3.7023 3.7023 3.7023 1.8564" pbc="T T T" -In 9.77103 9.77103 7.92319 0.01309 0.01309 -0.025924 -In 10.46332 10.46332 10.42949 -0.032833 -0.032833 -0.02812 -In 10.24798 6.96777 7.1534 -0.000374 -0.012574 0.00661 -In 6.96777 10.24798 7.1534 -0.012574 -0.000374 0.00661 -In 7.31444 7.31444 10.25348 0.01735 0.01735 0.017263 -In 1.49682 10.30851 7.38332 0.032313 0.007145 -0.015032 -In 1.47181 7.34458 10.2437 0.00817 -0.008603 0.002572 -In 10.30851 1.49682 7.38332 0.007145 0.032313 -0.015032 -In 10.24888 7.32714 1.48125 0.007342 -0.010456 0.013297 -In 7.34458 1.47181 10.2437 -0.008603 0.00817 0.002572 -In 7.32714 10.24888 1.48125 -0.010456 0.007342 0.013297 -In 10.24136 10.24136 4.40257 0.004574 0.004574 -0.003336 -In 10.23955 4.38532 10.27228 0.019211 -0.001542 0.015186 -In 4.38532 10.23955 10.27228 -0.001542 0.019211 0.015186 -In 7.30427 7.30427 4.37576 -0.002958 -0.002958 0.004396 -In 7.2718 4.3801 7.32827 0.009696 0.008838 0.003065 -In 4.3801 7.2718 7.32827 0.008838 0.009696 0.003065 -In 1.61118 1.61118 10.32061 0.024115 0.024115 0.027635 -In 1.4716 10.27203 1.47735 -0.016965 0.002416 -0.026728 -In 10.27203 1.4716 1.47735 0.002416 -0.016965 -0.026728 -In 1.45302 7.34262 4.42929 0.004018 -0.014931 -0.010926 -In 1.47631 4.3837 7.3108 -0.009923 -0.014491 -0.003026 -In 7.34262 1.45302 4.42929 -0.014931 0.004018 -0.010926 -In 4.3837 1.47631 7.3108 -0.014491 -0.009923 -0.003026 -In 7.32051 4.39584 1.45117 -0.01073 -0.005974 -0.002293 -In 4.39584 7.32051 1.45117 -0.005974 -0.01073 -0.002293 -In 10.26928 4.29578 4.28875 -0.001478 -0.01386 -0.003169 -In 4.29578 10.26928 4.28875 -0.01386 -0.001478 -0.003169 -In 4.39288 4.39288 10.27236 -0.003321 -0.003321 -0.032215 -In 1.47499 1.47499 4.39076 0.000787 0.000787 0.031381 -In 1.47496 4.43035 1.48845 -0.003373 0.021012 0.009229 -In 4.43035 1.47496 1.48845 0.021012 -0.003373 0.009229 -In 4.38608 4.38608 4.38265 0.017276 0.017276 0.01344 -P 7.9494 7.9494 7.92034 0.017856 0.017856 0.002994 -P 0.19053 0.19053 8.88183 0.035891 0.035891 -0.003018 -P 0.03667 8.78069 0.04369 -0.013156 -0.009689 -0.005997 -P 8.78069 0.03667 0.04369 -0.009689 -0.013156 -0.005997 -P 11.66512 8.80431 5.96487 -0.001831 0.003023 0.005497 -P 0.02247 5.8245 8.81137 0.015234 -0.029252 -0.007977 -P 8.80431 11.66512 5.96487 0.003023 -0.001831 0.005497 -P 8.79252 5.87807 0.00845 0.000369 -0.008621 0.006159 -P 5.8245 0.02247 8.81137 -0.029252 0.015234 -0.007977 -P 5.87807 8.79252 0.00845 -0.008621 0.000369 0.006159 -P 8.72516 5.66571 5.68861 -0.008678 -0.004135 -0.008144 -P 5.66571 8.72516 5.68861 -0.004135 -0.008678 -0.008144 -P 5.81804 5.81804 8.81495 0.013455 0.013455 0.004465 -P 2.94537 8.78328 8.78439 0.015164 -0.003144 -0.00061 -P 8.78328 2.94537 8.78439 -0.003144 0.015164 -0.00061 -P 8.78321 8.78321 2.94433 -0.013495 -0.013495 0.011541 -P 2.96225 0.01949 0.03894 -0.014746 0.000862 -0.00468 -P 0.01949 2.96225 0.03894 0.000862 -0.014746 -0.00468 -P 0.00219 0.00219 2.95187 -0.003835 -0.003835 -0.003129 -P 2.92514 0.00742 5.84463 0.010404 0.007475 0.00573 -P 0.00742 2.92514 5.84463 0.007475 0.010404 0.00573 -P 2.9207 5.8657 -0.00283 0.009097 -0.004943 -0.000171 -P 0.00512 5.87567 2.94585 -0.005583 -0.00052 0.01644 -P 5.8657 2.9207 -0.00283 -0.004943 0.009097 -0.000171 -P 5.87567 0.00512 2.94585 -0.00052 -0.005583 0.01644 -P 2.91733 5.84604 5.84435 -0.016741 -0.022185 0.009468 -P 5.84604 2.91733 5.84435 -0.022185 -0.016741 0.009468 -P 5.84437 5.84437 2.90822 -0.005705 -0.005705 -0.010193 -P 2.98391 2.98391 8.7612 0.006303 0.006303 0.005173 -P 2.88149 8.75748 2.88615 -0.007497 0.006525 -0.007943 -P 8.75748 2.88149 2.88615 0.006525 -0.007497 -0.007943 -P 2.93064 2.93064 2.92055 -0.000871 -0.000871 -0.005467 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.31562857 stress="5.04755 4.15765 3.52102 4.15765 5.04755 3.52102 3.52102 3.52102 1.90941" pbc="T T T" -In 9.77535 9.77535 7.92131 -0.007704 -0.007704 -0.057605 -In 10.46145 10.46145 10.42527 -0.024202 -0.024202 0.000867 -In 10.24763 6.96826 7.155 -0.002053 -0.016002 0.001342 -In 6.96826 10.24763 7.155 -0.016002 -0.002053 0.001342 -In 7.31874 7.31874 10.25282 0.004736 0.004736 0.052886 -In 1.49746 10.30661 7.38289 0.034123 0.013828 -0.014248 -In 1.47301 7.34529 10.24377 0.00197 -0.02318 0.004536 -In 10.30661 1.49746 7.38289 0.013828 0.034123 -0.014248 -In 10.24787 7.3273 1.48258 0.011807 -0.017321 0.011589 -In 7.34529 1.47301 10.24377 -0.02318 0.00197 0.004536 -In 7.3273 10.24787 1.48258 -0.017321 0.011807 0.011589 -In 10.24144 10.24144 4.40305 0.001431 0.001431 -0.008473 -In 10.24039 4.38512 10.27446 0.018025 -0.000245 0.003901 -In 4.38512 10.24039 10.27446 -0.000245 0.018025 0.003901 -In 7.30395 7.30395 4.37476 -0.009597 -0.009597 0.007547 -In 7.27288 4.3805 7.3287 -0.001315 0.004023 -0.011475 -In 4.3805 7.27288 7.3287 0.004023 -0.001315 -0.011475 -In 1.61157 1.61157 10.32306 0.004832 0.004832 0.020808 -In 1.46695 10.27151 1.47372 -0.015509 0.011965 -0.022552 -In 10.27151 1.46695 1.47372 0.011965 -0.015509 -0.022552 -In 1.45394 7.34525 4.42909 -0.005194 -0.032256 -0.008257 -In 1.47673 4.3822 7.31128 -0.021128 -0.011825 -0.002804 -In 7.34525 1.45394 4.42909 -0.032256 -0.005194 -0.008257 -In 4.3822 1.47673 7.31128 -0.011825 -0.021128 -0.002804 -In 7.32183 4.3946 1.45229 -0.019147 -0.003065 -0.016603 -In 4.3946 7.32183 1.45229 -0.003065 -0.019147 -0.016603 -In 10.26808 4.29511 4.28904 -0.019821 -0.024697 -0.022067 -In 4.29511 10.26808 4.28904 -0.024697 -0.019821 -0.022067 -In 4.394 4.394 10.26985 0.010686 0.010686 -0.036234 -In 1.47545 1.47545 4.39228 -0.000407 -0.000407 0.016238 -In 1.47513 4.43354 1.49045 -0.012876 0.009659 0.000297 -In 4.43354 1.47513 1.49045 0.009659 -0.012876 0.000297 -In 4.38729 4.38729 4.3825 0.005737 0.005737 0.011822 -P 7.95179 7.95179 7.9232 0.025339 0.025339 -0.024143 -P 0.19024 0.19024 8.87964 0.055041 0.055041 0.016023 -P 0.03338 8.7794 0.04127 -0.009835 -0.010272 -0.004978 -P 8.7794 0.03338 0.04127 -0.010272 -0.009835 -0.004978 -P 11.66387 8.80445 5.96499 0.005114 -0.00022 0.009325 -P 0.02211 5.82412 8.81182 0.024231 -0.029297 -0.006348 -P 8.80445 11.66387 5.96499 -0.00022 0.005114 0.009325 -P 8.79335 5.87756 0.00912 -0.011555 -0.000287 0.006381 -P 5.82412 0.02211 8.81182 -0.029297 0.024231 -0.006348 -P 5.87756 8.79335 0.00912 -0.000287 -0.011555 0.006381 -P 8.72566 5.66622 5.68811 -0.01601 -0.002542 -0.001521 -P 5.66622 8.72566 5.68811 -0.002542 -0.01601 -0.001521 -P 5.82187 5.82187 8.81395 -0.002757 -0.002757 0.018731 -P 2.9463 8.78316 8.7854 0.015623 0.00415 -0.002439 -P 8.78316 2.9463 8.7854 0.00415 0.015623 -0.002439 -P 8.78302 8.78302 2.94537 -0.0106 -0.0106 0.0103 -P 2.96233 0.01862 0.04035 -0.013695 0.016347 0.003672 -P 0.01862 2.96233 0.04035 0.016347 -0.013695 0.003672 -P 0.00111 0.00111 2.95247 0.007054 0.007054 -0.006207 -P 2.92598 0.00481 5.84352 -0.000884 0.026858 0.020654 -P 0.00481 2.92598 5.84352 0.026858 -0.000884 0.020654 -P 2.92215 5.8646 -0.00363 0.001009 0.007947 0.003376 -P 0.00276 5.8757 2.94884 0.010087 0.011718 0.005396 -P 5.8646 2.92215 -0.00363 0.007947 0.001009 0.003376 -P 5.8757 0.00276 2.94884 0.011718 0.010087 0.005396 -P 2.91601 5.84503 5.84395 -0.003566 -0.006322 0.017376 -P 5.84503 2.91601 5.84395 -0.006322 -0.003566 0.017376 -P 5.84371 5.84371 2.90646 0.004118 0.004118 -0.001241 -P 2.98323 2.98323 8.76399 0.008798 0.008798 -0.017411 -P 2.87721 8.75841 2.88212 0.01658 0.01573 0.016354 -P 8.75841 2.87721 2.88212 0.01573 0.01658 0.016354 -P 2.93117 2.93117 2.91895 -0.003182 -0.003182 0.014281 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-308.96307822 stress="4.67895 6.38491 4.9793 6.38491 4.67895 4.9793 4.9793 4.9793 3.96239" pbc="T T T" -In 8.93825 8.93825 9.35446 -0.229971 -0.229971 -0.448094 -In 10.55548 10.55548 10.48267 0.414715 0.414715 0.31507 -In 10.31351 7.20875 7.13478 -0.043796 -0.033607 0.004777 -In 7.20875 10.31351 7.13478 -0.033607 -0.043796 0.004777 -In 7.15835 7.15835 10.35151 -0.219357 -0.219357 0.058848 -In 1.49529 10.25065 7.33036 -0.035769 -0.000977 -0.02305 -In 1.46824 7.34319 10.25251 -0.017323 -0.031126 0.026233 -In 10.25065 1.49529 7.33036 -0.000977 -0.035769 -0.02305 -In 10.23488 7.33344 1.46411 0.022429 -0.025668 -0.024224 -In 7.34319 1.46824 10.25251 -0.031126 -0.017323 0.026233 -In 7.33344 10.23488 1.46411 -0.025668 0.022429 -0.024224 -In 10.23879 10.23879 4.38377 0.047482 0.047482 0.092391 -In 10.22709 4.37784 10.24885 0.150779 0.118301 0.140832 -In 4.37784 10.22709 10.24885 0.118301 0.150779 0.140832 -In 7.31112 7.31112 4.3894 0.016534 0.016534 0.117987 -In 7.32222 4.37164 7.2919 0.063306 0.153877 0.070084 -In 4.37164 7.32222 7.2919 0.153877 0.063306 0.070084 -In 1.55357 1.55357 10.27104 -0.039543 -0.039543 0.016386 -In 1.53976 10.26528 1.54658 -0.062575 -0.02162 -0.097568 -In 10.26528 1.53976 1.54658 -0.02162 -0.062575 -0.097568 -In 1.48267 7.31131 4.37509 -0.117041 -0.078674 0.166172 -In 1.46032 4.39513 7.3313 -0.017639 0.119679 -0.043875 -In 7.31131 1.48267 4.37509 -0.078674 -0.117041 0.166172 -In 4.39513 1.46032 7.3313 0.119679 -0.017639 -0.043875 -In 7.30984 4.34418 1.50901 -0.182331 0.239956 -0.194992 -In 4.34418 7.30984 1.50901 0.239956 -0.182331 -0.194992 -In 10.28112 4.26378 4.29267 0.504126 0.725709 0.498516 -In 4.26378 10.28112 4.29267 0.725709 0.504126 0.498516 -In 4.33927 4.33927 10.24445 0.48316 0.48316 0.450519 -In 1.46514 1.46514 4.39177 0.103669 0.103669 0.209869 -In 1.459 4.39563 1.46587 0.141068 0.167898 0.100016 -In 4.39563 1.459 1.46587 0.167898 0.141068 0.100016 -In 4.38398 4.38398 4.38327 0.044398 0.044398 0.207602 -P 7.84195 7.84195 7.47471 0.050893 0.050893 0.078714 -P 0.12764 0.12764 8.76664 -0.012339 -0.012339 0.012825 -P 0.09507 8.80671 0.09941 -0.019522 0.014954 -0.011398 -P 8.80671 0.09507 0.09941 0.014954 -0.019522 -0.011398 -P 0.04033 8.80562 5.83104 0.005927 0.004831 0.011987 -P 11.69314 5.86901 8.79612 0.023498 -0.005623 -0.003915 -P 8.80562 0.04033 5.83104 0.004831 0.005927 0.011987 -P 8.7764 5.79847 0.05304 0.007784 0.038768 -0.008591 -P 5.86901 11.69314 8.79612 -0.005623 0.023498 -0.003915 -P 5.79847 8.7764 0.05304 0.038768 0.007784 -0.008591 -P 8.80861 5.69937 5.7066 -0.002533 0.109283 0.106317 -P 5.69937 8.80861 5.7066 0.109283 -0.002533 0.106317 -P 5.77318 5.77318 8.75973 0.060646 0.060646 0.032704 -P 2.94367 8.78577 8.79104 -0.126162 -0.096562 -0.107876 -P 8.78577 2.94367 8.79104 -0.096562 -0.126162 -0.107876 -P 8.78088 8.78088 2.94116 -0.030995 -0.030995 -0.059452 -P 2.94706 0.0168 0.0208 -0.068915 -0.116868 -0.130888 -P 0.0168 2.94706 0.0208 -0.116868 -0.068915 -0.130888 -P 0.01343 0.01343 2.95533 -0.062286 -0.062286 -0.091446 -P 2.93748 0.00765 5.85214 -0.160134 0.158408 0.078964 -P 0.00765 2.93748 5.85214 0.158408 -0.160134 0.078964 -P 2.92135 5.85872 0.00034 -0.027402 -0.065483 0.013379 -P 11.70149 5.8607 2.92469 0.059239 -0.042214 -0.046613 -P 5.85872 2.92135 0.00034 -0.065483 -0.027402 0.013379 -P 5.8607 11.70149 2.92469 -0.042214 0.059239 -0.046613 -P 2.92461 5.8532 5.86219 -0.131324 -0.134768 -0.126752 -P 5.8532 2.92461 5.86219 -0.134768 -0.131324 -0.126752 -P 5.8444 5.8444 2.93874 -0.021835 -0.021835 -0.151334 -P 2.97942 2.97942 8.77443 -0.534223 -0.534223 -0.359087 -P 2.96626 8.7684 2.97204 -0.805683 -0.33579 -0.558568 -P 8.7684 2.96626 2.97204 -0.33579 -0.805683 -0.558568 -P 2.93293 2.93293 2.93813 -0.093638 -0.093638 -0.161439 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20652155 stress="4.20705 3.08169 2.46488 3.08169 4.20705 2.46488 2.46488 2.46488 3.97169" pbc="T T T" -In 8.95811 8.95811 9.31097 0.016214 0.016214 0.003094 -In 10.59155 10.59155 10.52218 0.009841 0.009841 0.008772 -In 10.31147 7.21479 7.15968 -0.001761 -0.006379 0.000608 -In 7.21479 10.31147 7.15968 -0.006379 -0.001761 0.000608 -In 7.14417 7.14417 10.35139 0.021377 0.021377 -0.028831 -In 1.48754 10.24669 7.32966 0.007557 0.010098 -0.007806 -In 1.46719 7.33789 10.25146 0.013148 -0.005747 0.005294 -In 10.24669 1.48754 7.32966 0.010098 0.007557 -0.007806 -In 10.23545 7.33552 1.46521 0.003592 -0.019188 0.003393 -In 7.33789 1.46719 10.25146 -0.005747 0.013148 0.005294 -In 7.33552 10.23545 1.46521 -0.019188 0.003592 0.003393 -In 10.24603 10.24603 4.38701 0.007487 0.007487 0.001998 -In 10.24184 4.38729 10.25441 0.00111 0.000427 0.012592 -In 4.38729 10.24184 10.25441 0.000427 0.00111 0.012592 -In 7.31134 7.31134 4.38931 -0.010232 -0.010232 -0.000215 -In 7.32511 4.37496 7.29672 -0.001201 0.00124 -0.006545 -In 4.37496 7.32511 7.29672 0.00124 -0.001201 -0.006545 -In 1.53653 1.53653 10.27589 -0.00695 -0.00695 0.00921 -In 1.51346 10.27162 1.51529 0.006953 0.007632 0.003951 -In 10.27162 1.51346 1.51529 0.007632 0.006953 0.003951 -In 1.46062 7.31069 4.3949 -0.014379 -0.008304 -0.003525 -In 1.46237 4.40177 7.33575 -0.013676 -0.005326 -0.023222 -In 7.31069 1.46062 4.3949 -0.008304 -0.014379 -0.003525 -In 4.40177 1.46237 7.33575 -0.005326 -0.013676 -0.023222 -In 7.30481 4.36008 1.48881 0.000127 0.006473 -0.007686 -In 4.36008 7.30481 1.48881 0.006473 0.000127 -0.007686 -In 10.29297 4.31374 4.32178 -0.010939 -0.000558 -0.004373 -In 4.31374 10.29297 4.32178 -0.000558 -0.010939 -0.004373 -In 4.36338 4.36338 10.25549 -0.004021 -0.004021 0.000103 -In 1.47693 1.47693 4.4083 -0.004918 -0.004918 0.019217 -In 1.47638 4.40493 1.46855 -0.006366 0.013835 -0.002136 -In 4.40493 1.47638 1.46855 0.013835 -0.006366 -0.002136 -In 4.38062 4.38062 4.39668 0.012348 0.012348 0.006404 -P 7.82823 7.82823 7.4963 -0.036683 -0.036683 0.04445 -P 0.12002 0.12002 8.76293 0.001892 0.001892 -0.010038 -P 0.08304 8.79591 0.08618 0.010734 -0.005868 0.008215 -P 8.79591 0.08304 0.08618 -0.005868 0.010734 0.008215 -P 0.02528 8.80692 5.8439 0.0062 -0.006808 -0.000711 -P 11.69838 5.86977 8.79644 0.009851 -0.013105 0.000271 -P 8.80692 0.02528 5.8439 -0.006808 0.0062 -0.000711 -P 8.78311 5.81282 0.04328 -0.015053 -1.7e-5 -0.005392 -P 5.86977 11.69838 8.79644 -0.013105 0.009851 0.000271 -P 5.81282 8.78311 0.04328 -1.7e-5 -0.015053 -0.005392 -P 8.8026 5.72769 5.73183 -0.006326 0.006415 0.002034 -P 5.72769 8.8026 5.73183 0.006415 -0.006326 0.002034 -P 5.77693 5.77693 8.75251 0.00498 0.00498 -0.004958 -P 2.93493 8.78162 8.78753 0.005307 0.00046 -0.007652 -P 8.78162 2.93493 8.78753 0.00046 0.005307 -0.007652 -P 8.78155 8.78155 2.93937 -0.005181 -0.005181 0.005775 -P 2.94551 0.01337 0.01174 -0.006306 -0.004353 0.001308 -P 0.01337 2.94551 0.01174 -0.004353 -0.006306 0.001308 -P 0.01462 0.01462 2.94946 0.005186 0.005186 -0.01112 -P 2.92837 0.01769 5.86573 0.00208 -0.002433 -0.00208 -P 0.01769 2.92837 5.86573 -0.002433 0.00208 -0.00208 -P 2.92135 5.85404 -0.00691 0.008041 0.011836 0.013689 -P 0.00302 5.86108 2.91259 0.001624 0.00271 0.009704 -P 5.85404 2.92135 -0.00691 0.011836 0.008041 0.013689 -P 5.86108 0.00302 2.91259 0.00271 0.001624 0.009704 -P 2.91374 5.84504 5.85492 -0.011872 0.00458 -0.009668 -P 5.84504 2.91374 5.85492 0.00458 -0.011872 -0.009668 -P 5.84001 5.84001 2.9297 0.000712 0.000712 -0.02466 -P 2.94104 2.94104 8.76722 0.001991 0.001991 -0.003052 -P 2.90491 8.7633 2.93365 0.010003 0.001469 0.010574 -P 8.7633 2.90491 2.93365 0.001469 0.010003 0.010574 -P 2.92718 2.92718 2.92526 -0.001578 -0.001578 0.002174 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2079046 stress="4.22116 3.08966 2.3883 3.08966 4.22116 2.3883 2.3883 2.3883 3.99594" pbc="T T T" -In 8.9615 8.9615 9.30784 0.044848 0.044848 0.023564 -In 10.59318 10.59318 10.52428 0.004777 0.004777 0.011139 -In 10.3104 7.21596 7.1644 0.006159 -0.012547 -0.010158 -In 7.21596 10.3104 7.1644 -0.012547 0.006159 -0.010158 -In 7.14851 7.14851 10.34462 0.001104 0.001104 0.004822 -In 1.48825 10.24692 7.32912 0.000924 0.005977 -0.005068 -In 1.46869 7.33687 10.25099 0.010734 -0.003312 0.004848 -In 10.24692 1.48825 7.32912 0.005977 0.000924 -0.005068 -In 10.23531 7.33466 1.46651 0.00203 -0.01854 -0.002571 -In 7.33687 1.46869 10.25099 -0.003312 0.010734 0.004848 -In 7.33466 10.23531 1.46651 -0.01854 0.00203 -0.002571 -In 10.24732 10.24732 4.3866 0.003496 0.003496 8.0e-6 -In 10.24313 4.38778 10.25512 -0.011045 -0.004783 0.004744 -In 4.38778 10.24313 10.25512 -0.004783 -0.011045 0.004744 -In 7.31046 7.31046 4.38807 -0.013435 -0.013435 -0.004096 -In 7.32572 4.37426 7.29655 -0.01359 -0.006121 -0.012087 -In 4.37426 7.32572 7.29655 -0.006121 -0.01359 -0.012087 -In 1.53416 1.53416 10.27667 0.00014 0.00014 0.003695 -In 1.51196 10.27168 1.51275 0.006955 0.013596 0.008915 -In 10.27168 1.51196 1.51275 0.013596 0.006955 0.008915 -In 1.45891 7.31207 4.3946 -0.013678 -0.012272 -0.000381 -In 1.46261 4.40037 7.33573 -0.013904 -0.000619 -0.025042 -In 7.31207 1.45891 4.3946 -0.012272 -0.013678 -0.000381 -In 4.40037 1.46261 7.33573 -0.000619 -0.013904 -0.025042 -In 7.30681 4.35998 1.48797 0.001577 0.001777 -0.00191 -In 4.35998 7.30681 1.48797 0.001777 0.001577 -0.00191 -In 10.29003 4.31549 4.32085 -0.002585 -0.010858 0.014822 -In 4.31549 10.29003 4.32085 -0.010858 -0.002585 0.014822 -In 4.36372 4.36372 10.25487 -0.017068 -0.017068 -0.019676 -In 1.47747 1.47747 4.41227 -0.008635 -0.008635 -0.010288 -In 1.4774 4.40704 1.4678 -0.012727 -0.00448 -0.003935 -In 4.40704 1.4774 1.4678 -0.00448 -0.012727 -0.003935 -In 4.38132 4.38132 4.39835 0.005969 0.005969 -0.013973 -P 7.82396 7.82396 7.50581 -0.044036 -0.044036 0.012227 -P 0.11923 0.11923 8.76282 0.001375 0.001375 -0.020429 -P 0.08281 8.79426 0.08502 0.007951 -0.008954 0.012264 -P 8.79426 0.08281 0.08502 -0.008954 0.007951 0.012264 -P 0.02329 8.80695 5.84492 0.009879 -0.006182 0.005126 -P 11.7 5.86825 8.797 0.00565 -0.005437 -0.002066 -P 8.80695 0.02329 5.84492 -0.006182 0.009879 0.005126 -P 8.78298 5.81302 0.04218 -0.013133 0.01386 -0.011706 -P 5.86825 11.7 8.797 -0.005437 0.00565 -0.002066 -P 5.81302 8.78298 0.04218 0.01386 -0.013133 -0.011706 -P 8.80267 5.73019 5.73423 -0.010616 0.007235 -0.005088 -P 5.73019 8.80267 5.73423 0.007235 -0.010616 -0.005088 -P 5.77699 5.77699 8.75189 0.001739 0.001739 -0.007168 -P 2.93474 8.78181 8.78744 0.011849 0.006281 -0.003902 -P 8.78181 2.93474 8.78744 0.006281 0.011849 -0.003902 -P 8.78215 8.78215 2.94022 -0.008678 -0.008678 0.003718 -P 2.94471 0.01268 0.0102 0.006017 0.009412 0.021301 -P 0.01268 2.94471 0.0102 0.009412 0.006017 0.021301 -P 0.01483 0.01483 2.94837 0.015402 0.015402 -0.000972 -P 2.92964 0.01669 5.86606 0.005172 -0.011536 -0.011972 -P 0.01669 2.92964 5.86606 -0.011536 0.005172 -0.011972 -P 2.92387 5.85449 -0.00785 -0.006793 0.013155 0.019859 -P 0.00227 5.8598 2.91415 0.008145 0.014232 -0.005919 -P 5.85449 2.92387 -0.00785 0.013155 -0.006793 0.019859 -P 5.8598 0.00227 2.91415 0.014232 0.008145 -0.005919 -P 2.91157 5.84473 5.85376 0.000821 0.015925 0.000389 -P 5.84473 2.91157 5.85376 0.015925 0.000821 0.000389 -P 5.83909 5.83909 2.92615 0.007227 0.007227 -0.000308 -P 2.93814 2.93814 8.76715 0.022702 0.022702 0.013398 -P 2.90257 8.76561 2.93315 0.020396 -0.02009 0.006728 -P 8.76561 2.90257 2.93315 -0.02009 0.020396 0.006728 -P 2.92699 2.92699 2.92487 0.001169 0.001169 0.009954 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20998299 stress="4.19895 3.22152 2.5103 3.22152 4.19895 2.5103 2.5103 2.5103 3.90259" pbc="T T T" -In 8.96807 8.96807 9.30784 -0.014361 -0.014361 -0.048351 -In 10.59478 10.59478 10.52681 0.032718 0.032718 0.033979 -In 10.31023 7.21561 7.16677 -0.012406 -0.008329 -0.001979 -In 7.21561 10.31023 7.16677 -0.008329 -0.012406 -0.001979 -In 7.15167 7.15167 10.3403 -0.003374 -0.003374 -0.00233 -In 1.48883 10.24765 7.32826 0.002368 -0.006772 0.000486 -In 1.47075 7.33584 10.25111 0.006164 0.00329 -0.004232 -In 10.24765 1.48883 7.32826 -0.006772 0.002368 0.000486 -In 10.2354 7.33233 1.46719 -0.008452 -0.002415 -0.003062 -In 7.33584 1.47075 10.25111 0.00329 0.006164 -0.004232 -In 7.33233 10.2354 1.46719 -0.002415 -0.008452 -0.003062 -In 10.24856 10.24856 4.38631 -0.001919 -0.001919 -0.001824 -In 10.243 4.38768 10.25606 -0.007735 -0.001903 0.000726 -In 4.38768 10.243 10.25606 -0.001903 -0.007735 0.000726 -In 7.30858 7.30858 4.38681 -0.005037 -0.005037 -0.008227 -In 7.32487 4.37318 7.2953 -0.008152 -0.00418 -0.005497 -In 4.37318 7.32487 7.2953 -0.00418 -0.008152 -0.005497 -In 1.5325 1.5325 10.27756 0.009473 0.009473 -0.008984 -In 1.51156 10.27299 1.51179 0.01384 -0.004456 0.018037 -In 10.27299 1.51156 1.51179 -0.004456 0.01384 0.018037 -In 1.45643 7.31189 4.39435 -0.000107 -0.001866 -0.000687 -In 1.46148 4.39933 7.33338 0.001921 0.001172 -0.008882 -In 7.31189 1.45643 4.39435 -0.001866 -0.000107 -0.000687 -In 4.39933 1.46148 7.33338 0.001172 0.001921 -0.008882 -In 7.30836 4.36009 1.4872 0.00162 0.007989 0.000977 -In 4.36009 7.30836 1.4872 0.007989 0.00162 0.000977 -In 10.28772 4.3157 4.32158 -0.000899 0.005298 0.006895 -In 4.3157 10.28772 4.32158 0.005298 -0.000899 0.006895 -In 4.36237 4.36237 10.2526 0.001853 0.001853 0.004926 -In 1.47705 1.47705 4.4141 0.000916 0.000916 -0.018406 -In 1.47692 4.4081 1.46691 0.000251 -0.009368 0.008896 -In 4.4081 1.47692 1.46691 -0.009368 0.000251 0.008896 -In 4.38237 4.38237 4.39822 0.001286 0.001286 -0.01456 -P 7.81683 7.81683 7.51365 0.009902 0.009902 0.053846 -P 0.1188 0.1188 8.76083 0.003179 0.003179 -0.004387 -P 0.0834 8.79226 0.08534 0.005556 0.000716 0.011072 -P 8.79226 0.0834 0.08534 0.000716 0.005556 0.011072 -P 0.02282 8.8064 5.84612 0.00394 0.002041 0.002268 -P 11.70168 5.86668 8.7972 0.000282 -0.001005 0.001791 -P 8.8064 0.02282 5.84612 0.002041 0.00394 0.002268 -P 8.78166 5.81445 0.04032 -0.00234 0.010769 -0.008658 -P 5.86668 11.70168 8.7972 -0.001005 0.000282 0.001791 -P 5.81445 8.78166 0.04032 0.010769 -0.00234 -0.008658 -P 8.80172 5.73262 5.73545 -0.008205 0.000721 -0.007306 -P 5.73262 8.80172 5.73545 0.000721 -0.008205 -0.007306 -P 5.7772 5.7772 8.75079 -0.006888 -0.006888 0.003224 -P 2.93572 8.78252 8.78701 0.005395 0.00303 -0.003467 -P 8.78252 2.93572 8.78701 0.00303 0.005395 -0.003467 -P 8.78177 8.78177 2.94116 -0.00502 -0.00502 -0.004456 -P 2.94471 0.01308 0.01111 0.009147 0.006028 0.011485 -P 0.01308 2.94471 0.01111 0.006028 0.009147 0.011485 -P 0.01643 0.01643 2.94751 0.00476 0.00476 0.008805 -P 2.93103 0.0149 5.86518 -0.008716 -0.004008 -0.013891 -P 0.0149 2.93103 5.86518 -0.004008 -0.008716 -0.013891 -P 2.92501 5.85603 -0.00665 -0.004653 -0.008208 0.007349 -P 0.0025 5.86022 2.91469 -0.003544 -0.004817 -0.005858 -P 5.85603 2.92501 -0.00665 -0.008208 -0.004653 0.007349 -P 5.86022 0.0025 2.91469 -0.004817 -0.003544 -0.005858 -P 2.91011 5.846 5.85298 0.006325 0.001787 -0.003714 -P 5.846 2.91011 5.85298 0.001787 0.006325 -0.003714 -P 5.83912 5.83912 2.92363 0.004276 0.004276 0.006594 -P 2.93823 2.93823 8.76835 0.000826 0.000826 -0.012542 -P 2.90282 8.76536 2.93343 0.004842 -0.016138 0.001295 -P 8.76536 2.90282 2.93343 -0.016138 0.004842 0.001295 -P 2.92696 2.92696 2.92554 0.001592 0.001592 0.004607 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21009005 stress="4.20453 3.23891 2.52541 3.23891 4.20453 2.52541 2.52541 2.52541 3.89878" pbc="T T T" -In 8.96902 8.96902 9.30784 -0.023249 -0.023249 -0.058462 -In 10.595 10.595 10.52717 0.036673 0.036673 0.037102 -In 10.3102 7.21556 7.16711 -0.015028 -0.007684 -0.001068 -In 7.21556 10.3102 7.16711 -0.007684 -0.015028 -0.001068 -In 7.15212 7.15212 10.33968 -0.004145 -0.004145 -0.003146 -In 1.48891 10.24775 7.32814 0.002461 -0.008639 0.00136 -In 1.47105 7.33569 10.25113 0.005307 0.004366 -0.00558 -In 10.24775 1.48891 7.32814 -0.008639 0.002461 0.00136 -In 10.23541 7.33199 1.46729 -0.009944 8.6e-5 -0.003219 -In 7.33569 1.47105 10.25113 0.004366 0.005307 -0.00558 -In 7.33199 10.23541 1.46729 8.6e-5 -0.009944 -0.003219 -In 10.24873 10.24873 4.38627 -0.002797 -0.002797 -0.00206 -In 10.24298 4.38766 10.2562 -0.007225 -0.0015 6.0e-5 -In 4.38766 10.24298 10.2562 -0.0015 -0.007225 6.0e-5 -In 7.30831 7.30831 4.38663 -0.003862 -0.003862 -0.008875 -In 7.32475 4.37303 7.29512 -0.00728 -0.003822 -0.004453 -In 4.37303 7.32475 7.29512 -0.003822 -0.00728 -0.004453 -In 1.53226 1.53226 10.27769 0.010871 0.010871 -0.010855 -In 1.5115 10.27318 1.51165 0.014827 -0.007164 0.019399 -In 10.27318 1.5115 1.51165 -0.007164 0.014827 0.019399 -In 1.45607 7.31187 4.39431 0.001907 -0.000307 -0.000746 -In 1.46132 4.39918 7.33304 0.004246 0.001448 -0.006502 -In 7.31187 1.45607 4.39431 -0.000307 0.001907 -0.000746 -In 4.39918 1.46132 7.33304 0.001448 0.004246 -0.006502 -In 7.30858 4.3601 1.48709 0.001645 0.00888 0.00147 -In 4.3601 7.30858 1.48709 0.00888 0.001645 0.00147 -In 10.28739 4.31573 4.32168 -0.000528 0.007646 0.005744 -In 4.31573 10.28739 4.32168 0.007646 -0.000528 0.005744 -In 4.36217 4.36217 10.25227 0.004666 0.004666 0.008589 -In 1.47698 1.47698 4.41437 0.002292 0.002292 -0.019731 -In 1.47685 4.40826 1.46678 0.002139 -0.010174 0.010823 -In 4.40826 1.47685 1.46678 -0.010174 0.002139 0.010823 -In 4.38252 4.38252 4.3982 0.000543 0.000543 -0.014596 -P 7.8158 7.8158 7.51478 0.01766 0.01766 0.059642 -P 0.11873 0.11873 8.76055 0.00347 0.00347 -0.002072 -P 0.08348 8.79197 0.08539 0.005229 0.002105 0.010903 -P 8.79197 0.08348 0.08539 0.002105 0.005229 0.010903 -P 0.02275 8.80632 5.84629 0.003123 0.003242 0.001837 -P 11.70192 5.86645 8.79723 -0.000504 -0.000366 0.002344 -P 8.80632 0.02275 5.84629 0.003242 0.003123 0.001837 -P 8.78147 5.81466 0.04005 -0.000765 0.010301 -0.008202 -P 5.86645 11.70192 8.79723 -0.000366 -0.000504 0.002344 -P 5.81466 8.78147 0.04005 0.010301 -0.000765 -0.008202 -P 8.80158 5.73297 5.73562 -0.007868 -0.000252 -0.007633 -P 5.73297 8.80158 5.73562 -0.000252 -0.007868 -0.007633 -P 5.77723 5.77723 8.75063 -0.008157 -0.008157 0.004687 -P 2.93586 8.78263 8.78694 0.004482 0.002547 -0.003394 -P 8.78263 2.93586 8.78694 0.002547 0.004482 -0.003394 -P 8.78171 8.78171 2.94129 -0.004514 -0.004514 -0.005644 -P 2.94471 0.01313 0.01125 0.009595 0.005539 0.010094 -P 0.01313 2.94471 0.01125 0.005539 0.009595 0.010094 -P 0.01666 0.01666 2.94738 0.003241 0.003241 0.010215 -P 2.93123 0.01464 5.86505 -0.010713 -0.002899 -0.014126 -P 0.01464 2.93123 5.86505 -0.002899 -0.010713 -0.014126 -P 2.92518 5.85625 -0.00648 -0.004391 -0.011243 0.00555 -P 0.00254 5.86029 2.91477 -0.005216 -0.007503 -0.005876 -P 5.85625 2.92518 -0.00648 -0.011243 -0.004391 0.00555 -P 5.86029 0.00254 2.91477 -0.007503 -0.005216 -0.005876 -P 2.90991 5.84618 5.85286 0.007111 -0.00023 -0.004294 -P 5.84618 2.90991 5.85286 -0.00023 0.007111 -0.004294 -P 5.83912 5.83912 2.92326 0.00387 0.00387 0.007611 -P 2.93824 2.93824 8.76852 -0.0023 -0.0023 -0.016264 -P 2.90286 8.76532 2.93346 0.002645 -0.015568 0.000519 -P 8.76532 2.90286 2.93346 -0.015568 0.002645 0.000519 -P 2.92696 2.92696 2.92563 0.001676 0.001676 0.003837 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21202285 stress="4.20522 3.28718 2.63519 3.28718 4.20522 2.63519 2.63519 2.63519 3.97604" pbc="T T T" -In 8.97187 8.97187 9.30222 0.051428 0.051428 0.015727 -In 10.59976 10.59976 10.53269 -0.004069 -0.004069 0.016416 -In 10.30863 7.21455 7.16885 -0.003682 -0.009486 -0.007424 -In 7.21455 10.30863 7.16885 -0.009486 -0.003682 -0.007424 -In 7.15417 7.15417 10.33603 -0.016253 -0.016253 -0.000279 -In 1.4896 10.24748 7.32761 0.001803 -0.008027 0.004045 -In 1.47316 7.33532 10.25068 -0.002004 0.007148 -0.003863 -In 10.24748 1.4896 7.32761 -0.008027 0.001803 0.004045 -In 10.23453 7.33019 1.46751 -0.007516 0.01388 -0.004006 -In 7.33532 1.47316 10.25068 0.007148 -0.002004 -0.003863 -In 7.33019 10.23453 1.46751 0.01388 -0.007516 -0.004006 -In 10.24942 10.24942 4.38585 -0.005745 -0.005745 -0.001573 -In 10.24219 4.38744 10.25693 0.005203 0.001833 0.000456 -In 4.38744 10.24219 10.25693 0.001833 0.005203 0.000456 -In 7.30648 7.30648 4.3848 0.006871 0.006871 -0.003268 -In 7.3234 4.37184 7.29373 0.000787 0.004397 0.00338 -In 4.37184 7.3234 7.29373 0.004397 0.000787 0.00338 -In 1.53203 1.53203 10.27734 0.012049 0.012049 -0.008231 -In 1.51261 10.2735 1.51278 0.012675 -0.013495 0.016947 -In 10.2735 1.51261 1.51278 -0.013495 0.012675 0.016947 -In 1.45434 7.3117 4.39405 0.004677 0.001258 -0.000711 -In 1.46085 4.39852 7.3306 0.005839 0.000623 0.000775 -In 7.3117 1.45434 4.39405 0.001258 0.004677 -0.000711 -In 4.39852 1.46085 7.3306 0.000623 0.005839 0.000775 -In 7.30994 4.36103 1.48664 -0.00483 0.01085 -0.004923 -In 4.36103 7.30994 1.48664 0.01085 -0.00483 -0.004923 -In 10.28555 4.31663 4.3228 -0.003058 0.011321 -0.007207 -In 4.31663 10.28555 4.3228 0.011321 -0.003058 -0.007207 -In 4.36157 4.36157 10.25133 0.006454 0.006454 0.022826 -In 1.47688 1.47688 4.41389 0.008147 0.008147 -0.012699 -In 1.47669 4.4081 1.46713 0.011168 -0.005602 0.017033 -In 4.4081 1.47669 1.46713 -0.005602 0.011168 0.017033 -In 4.38338 4.38338 4.3967 -0.001737 -0.001737 -0.004169 -P 7.81199 7.81199 7.52657 -0.006313 -0.006313 0.00671 -P 0.11873 0.11873 8.75881 0.005686 0.005686 0.007952 -P 0.08443 8.79063 0.08669 0.006937 0.008541 0.00749 -P 8.79063 0.08443 0.08669 0.008541 0.006937 0.00749 -P 0.02268 8.8062 5.84739 -0.01154 -0.000421 0.000991 -P 11.70317 5.86519 8.79761 -0.006062 0.003701 0.001097 -P 8.8062 0.02268 5.84739 -0.000421 -0.01154 0.000991 -P 8.78037 5.81676 0.03782 0.00486 0.001547 -0.004424 -P 5.86519 11.70317 8.79761 0.003701 -0.006062 0.001097 -P 5.81676 8.78037 0.03782 0.001547 0.00486 -0.004424 -P 8.80009 5.73483 5.73583 -0.008918 -0.001478 -0.00186 -P 5.73483 8.80009 5.73583 -0.001478 -0.008918 -0.00186 -P 5.77661 5.77661 8.75022 -0.009079 -0.009079 0.004048 -P 2.93704 8.78343 8.78629 0.00058 -0.005342 -0.002927 -P 8.78343 2.93704 8.78629 -0.005342 0.00058 -0.002927 -P 8.78098 8.78098 2.94148 0.000732 0.000732 -0.00573 -P 2.94563 0.01397 0.01292 0.000563 -0.003425 -0.006518 -P 0.01397 2.94563 0.01292 -0.003425 0.000563 -0.006518 -P 0.0182 0.0182 2.9477 -0.010714 -0.010714 0.004778 -P 2.93127 0.01298 5.86301 -0.014139 0.00696 -0.005387 -P 0.01298 2.93127 5.86301 0.00696 -0.014139 -0.005387 -P 2.92564 5.85637 -0.00502 -0.000199 -0.015916 -0.003483 -P 0.00221 5.85989 2.91462 -0.01168 -0.013046 -0.00189 -P 5.85637 2.92564 -0.00502 -0.015916 -0.000199 -0.003483 -P 5.85989 0.00221 2.91462 -0.013046 -0.01168 -0.00189 -P 2.90947 5.84714 5.85185 0.005938 -0.014384 -0.011148 -P 5.84714 2.90947 5.85185 -0.014384 0.005938 -0.011148 -P 5.83951 5.83951 2.92204 -0.001365 -0.001365 0.00167 -P 2.93808 2.93808 8.76789 -0.006172 -0.006172 -0.025457 -P 2.90332 8.76363 2.93373 0.001985 -0.003408 0.005328 -P 8.76363 2.90332 2.93373 -0.003408 0.001985 0.005328 -P 2.9271 2.9271 2.92651 0.002664 0.002664 -0.00226 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21215155 stress="4.21725 3.29368 2.64797 3.29368 4.21725 2.64797 2.64797 2.64797 3.99738" pbc="T T T" -In 8.97225 8.97225 9.30147 0.061428 0.061428 0.02543 -In 10.6004 10.6004 10.53343 -0.009335 -0.009335 0.013767 -In 10.30841 7.21441 7.16908 -0.002352 -0.009672 -0.00813 -In 7.21441 10.30841 7.16908 -0.009672 -0.002352 -0.00813 -In 7.15444 7.15444 10.33555 -0.017741 -0.017741 -0.000187 -In 1.48969 10.24745 7.32754 0.001798 -0.007949 0.004323 -In 1.47344 7.33527 10.25062 -0.002711 0.007476 -0.003695 -In 10.24745 1.48969 7.32754 -0.007949 0.001798 0.004323 -In 10.23441 7.32995 1.46754 -0.007297 0.015482 -0.004112 -In 7.33527 1.47344 10.25062 0.007476 -0.002711 -0.003695 -In 7.32995 10.23441 1.46754 0.015482 -0.007297 -0.004112 -In 10.24951 10.24951 4.38579 -0.006051 -0.006051 -0.001519 -In 10.24208 4.38741 10.25703 0.00678 0.00226 0.000664 -In 4.38741 10.24208 10.25703 0.00226 0.00678 0.000664 -In 7.30623 7.30623 4.38455 0.008185 0.008185 -0.00262 -In 7.32322 4.37167 7.29354 0.001784 0.005453 0.004352 -In 4.37167 7.32322 7.29354 0.005453 0.001784 0.004352 -In 1.532 1.532 10.27729 0.012213 0.012213 -0.007841 -In 1.51276 10.27355 1.51293 0.012539 -0.014315 0.016808 -In 10.27355 1.51276 1.51293 -0.014315 0.012539 0.016808 -In 1.4541 7.31168 4.39401 0.004886 0.001494 -0.000725 -In 1.46079 4.39843 7.33027 0.006005 0.000411 0.001498 -In 7.31168 1.4541 4.39401 0.001494 0.004886 -0.000725 -In 4.39843 1.46079 7.33027 0.000411 0.006005 0.001498 -In 7.31012 4.36116 1.48658 -0.005488 0.011214 -0.005827 -In 4.36116 7.31012 1.48658 0.011214 -0.005488 -0.005827 -In 10.2853 4.31676 4.32295 -0.003622 0.011913 -0.008799 -In 4.31676 10.2853 4.32295 0.011913 -0.003622 -0.008799 -In 4.36149 4.36149 10.25121 0.006638 0.006638 0.02467 -In 1.47686 1.47686 4.41383 0.008911 0.008911 -0.011729 -In 1.47666 4.40808 1.46718 0.012402 -0.004986 0.01783 -In 4.40808 1.47666 1.46718 -0.004986 0.012402 0.01783 -In 4.38349 4.38349 4.3965 -0.00191 -0.00191 -0.002876 -P 7.81148 7.81148 7.52816 -0.009578 -0.009578 -0.000376 -P 0.11873 0.11873 8.75858 0.005999 0.005999 0.009366 -P 0.08456 8.79045 0.08687 0.00716 0.009449 0.007046 -P 8.79045 0.08456 0.08687 0.009449 0.00716 0.007046 -P 0.02267 8.80619 5.84754 -0.01346 -0.00088 0.000853 -P 11.70333 5.86503 8.79766 -0.006837 0.004244 0.000937 -P 8.80619 0.02267 5.84754 -0.00088 -0.01346 0.000853 -P 8.78023 5.81704 0.03752 0.005645 0.000343 -0.00386 -P 5.86503 11.70333 8.79766 0.004244 -0.006837 0.000937 -P 5.81704 8.78023 0.03752 0.000343 0.005645 -0.00386 -P 8.79989 5.73508 5.73585 -0.00906 -0.001699 -0.001103 -P 5.73508 8.79989 5.73585 -0.001699 -0.00906 -0.001103 -P 5.77652 5.77652 8.75017 -0.009239 -0.009239 0.003937 -P 2.9372 8.78354 8.7862 4.7e-5 -0.006416 -0.00283 -P 8.78354 2.9372 8.7862 -0.006416 4.7e-5 -0.00283 -P 8.78088 8.78088 2.9415 0.001384 0.001384 -0.005767 -P 2.94576 0.01409 0.01315 -0.000642 -0.004642 -0.008687 -P 0.01409 2.94576 0.01315 -0.004642 -0.000642 -0.008687 -P 0.01841 0.01841 2.94774 -0.012558 -0.012558 0.004092 -P 2.93127 0.01276 5.86273 -0.014571 0.008281 -0.004184 -P 0.01276 2.93127 5.86273 0.008281 -0.014571 -0.004184 -P 2.9257 5.85638 -0.00482 0.000349 -0.016528 -0.004707 -P 0.00217 5.85984 2.9146 -0.012545 -0.013766 -0.001345 -P 5.85638 2.9257 -0.00482 -0.016528 0.000349 -0.004707 -P 5.85984 0.00217 2.9146 -0.013766 -0.012545 -0.001345 -P 2.90941 5.84727 5.85171 0.00577 -0.016262 -0.012038 -P 5.84727 2.90941 5.85171 -0.016262 0.00577 -0.012038 -P 5.83957 5.83957 2.92188 -0.002053 -0.002053 0.000935 -P 2.93806 2.93806 8.7678 -0.006692 -0.006692 -0.026667 -P 2.90338 8.7634 2.93376 0.001893 -0.001772 0.005963 -P 8.7634 2.90338 2.93376 -0.001772 0.001893 0.005963 -P 2.92712 2.92712 2.92663 0.002793 0.002793 -0.003076 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21409828 stress="4.22132 3.27149 2.6491 3.27149 4.22132 2.64911 2.6491 2.64911 3.97646" pbc="T T T" -In 8.97909 8.97909 9.29915 0.028478 0.028478 0.011801 -In 10.60329 10.60329 10.53866 0.00534 0.00534 0.012784 -In 10.30704 7.21291 7.16977 -0.002517 -0.005746 -0.006704 -In 7.21291 10.30704 7.16977 -0.005746 -0.002517 -0.006704 -In 7.15464 7.15464 10.33278 -0.002031 -0.002031 -0.010994 -In 1.49035 10.24663 7.32746 -0.004774 0.0001 0.002743 -In 1.47482 7.33556 10.25001 -0.007602 0.002503 0.002713 -In 10.24663 1.49035 7.32746 0.0001 -0.004774 0.002743 -In 10.23318 7.32977 1.46739 0.003425 0.015372 -0.005783 -In 7.33556 1.47482 10.25001 0.002503 -0.007602 0.002713 -In 7.32977 10.23318 1.46739 0.015372 0.003425 -0.005783 -In 10.24957 10.24957 4.38536 -0.006639 -0.006639 0.002057 -In 10.242 4.38742 10.25764 0.011739 0.002067 -0.002351 -In 4.38742 10.242 10.25764 0.002067 0.011739 -0.002351 -In 7.30548 7.30548 4.38297 0.011158 0.011158 0.001132 -In 7.32233 4.37119 7.29282 -0.00045 0.005422 0.004561 -In 4.37119 7.32233 7.29282 0.005422 -0.00045 0.004561 -In 1.53275 1.53275 10.27643 0.008173 0.008173 -0.001174 -In 1.51456 10.2727 1.51506 0.006319 -0.003443 0.007757 -In 10.2727 1.51456 1.51506 -0.003443 0.006319 0.007757 -In 1.45316 7.31167 4.39376 -0.001927 -0.002842 0.001303 -In 1.46089 4.39795 7.32854 -0.003167 0.001049 0.001519 -In 7.31167 1.45316 4.39376 -0.002842 -0.001927 0.001303 -In 4.39795 1.46089 7.32854 0.001049 -0.003167 0.001519 -In 7.31073 4.36272 1.48579 -0.008153 0.003724 -0.01089 -In 4.36272 7.31073 1.48579 0.003724 -0.008153 -0.01089 -In 10.28363 4.31835 4.32312 -0.002035 0.00112 -0.00362 -In 4.31835 10.28363 4.32312 0.00112 -0.002035 -0.00362 -In 4.36155 4.36155 10.25239 -0.008493 -0.008493 0.008616 -In 1.47746 1.47746 4.41257 0.003331 0.003331 -0.006757 -In 1.47749 4.40758 1.4688 0.005028 -0.001732 0.007551 -In 4.40758 1.47749 1.4688 -0.001732 0.005028 0.007551 -In 4.384 4.384 4.39514 -0.002043 -0.002043 0.001482 -P 7.80786 7.80786 7.53705 0.007951 0.007951 0.014081 -P 0.11919 0.11919 8.75798 0.00031 0.00031 0.017814 -P 0.08583 8.79016 0.08839 0.008279 0.005119 0.004663 -P 8.79016 0.08583 0.08839 0.005119 0.008279 0.004663 -P 0.02159 8.80603 5.84844 -0.015093 -0.006719 -0.001291 -P 11.70375 5.8644 8.79802 -0.004577 0.005166 -0.003924 -P 8.80603 0.02159 5.84844 -0.006719 -0.015093 -0.001291 -P 8.77983 5.81865 0.03553 0.005732 -0.002779 -0.001399 -P 5.8644 11.70375 8.79802 0.005166 -0.004577 -0.003924 -P 5.81865 8.77983 0.03553 -0.002779 0.005732 -0.001399 -P 8.79808 5.73636 5.73593 -0.006029 -0.003783 0.000268 -P 5.73636 8.79808 5.73593 -0.003783 -0.006029 0.000268 -P 5.77534 5.77534 8.75016 -0.011096 -0.011096 0.000771 -P 2.9381 8.78365 8.78548 0.001849 -0.007994 0.000929 -P 8.78365 2.9381 8.78548 -0.007994 0.001849 0.000929 -P 8.78043 8.78043 2.9412 0.004383 0.004383 -0.001164 -P 2.9464 0.01437 0.01375 -0.007699 -0.004107 -0.008173 -P 0.01437 2.9464 0.01375 -0.004107 -0.007699 -0.008173 -P 0.01861 0.01861 2.94829 -0.013726 -0.013726 -0.004286 -P 2.93019 0.01214 5.86087 -0.002913 0.004816 0.001575 -P 0.01214 2.93019 5.86087 0.004816 -0.002913 0.001575 -P 2.92608 5.85521 -0.00408 -0.003571 -0.003063 -0.004215 -P 0.00097 5.8585 2.91439 -0.00839 0.00022 -0.00259 -P 5.85521 2.92608 -0.00408 -0.003063 -0.003571 -0.004215 -P 5.8585 0.00097 2.91439 0.00022 -0.00839 -0.00259 -P 2.90952 5.84675 5.85002 0.003245 -0.012679 -0.008131 -P 5.84675 2.90952 5.85002 -0.012679 0.003245 -0.008131 -P 5.83971 5.83971 2.92103 -0.002426 -0.002426 -0.000825 -P 2.93743 2.93743 8.76529 0.007648 0.007648 -0.008289 -P 2.90387 8.76199 2.93442 0.010089 -0.002552 0.006072 -P 8.76199 2.90387 2.93442 -0.002552 0.010089 0.006072 -P 2.92743 2.92743 2.92706 0.003634 0.003634 -0.002211 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21498341 stress="4.22511 3.25501 2.64941 3.25501 4.22511 2.64941 2.64941 2.64941 3.96187" pbc="T T T" -In 8.98421 8.98421 9.29743 0.005149 0.005149 2.2e-5 -In 10.60545 10.60545 10.54256 0.016819 0.016819 0.013248 -In 10.30601 7.21179 7.17029 -0.003507 -0.003294 -0.005084 -In 7.21179 10.30601 7.17029 -0.003294 -0.003507 -0.005084 -In 7.15478 7.15478 10.33071 0.009563 0.009563 -0.019346 -In 1.49084 10.24603 7.32741 -0.009335 0.005635 0.001526 -In 1.47586 7.33577 10.24955 -0.010581 -0.001115 0.007259 -In 10.24603 1.49084 7.32741 0.005635 -0.009335 0.001526 -In 10.23226 7.32964 1.46728 0.010653 0.015112 -0.007121 -In 7.33577 1.47586 10.24955 -0.001115 -0.010581 0.007259 -In 7.32964 10.23226 1.46728 0.015112 0.010653 -0.007121 -In 10.24962 10.24962 4.38503 -0.00712 -0.00712 0.004451 -In 10.24194 4.38742 10.25809 0.015282 0.001933 -0.004151 -In 4.38742 10.24194 10.25809 0.001933 0.015282 -0.004151 -In 7.30491 7.30491 4.38179 0.013045 0.013045 0.003386 -In 7.32167 4.37082 7.29228 -0.00251 0.005212 0.004343 -In 4.37082 7.32167 7.29228 0.005212 -0.00251 0.004343 -In 1.53331 1.53331 10.27578 0.005586 0.005586 0.003359 -In 1.5159 10.27207 1.51666 0.002365 0.004367 0.001828 -In 10.27207 1.5159 1.51666 0.004367 0.002365 0.001828 -In 1.45246 7.31166 4.39356 -0.007498 -0.006078 0.002697 -In 1.46097 4.3976 7.32724 -0.009939 0.001285 0.000841 -In 7.31166 1.45246 4.39356 -0.006078 -0.007498 0.002697 -In 4.3976 1.46097 7.32724 0.001285 -0.009939 0.000841 -In 7.31118 4.36389 1.4852 -0.009781 -0.001142 -0.015009 -In 4.36389 7.31118 1.4852 -0.001142 -0.009781 -0.015009 -In 10.28239 4.31954 4.32325 -0.001602 -0.006397 0.000427 -In 4.31954 10.28239 4.32325 -0.006397 -0.001602 0.000427 -In 4.36159 4.36159 10.25326 -0.01974 -0.01974 -0.002815 -In 1.47791 1.47791 4.41163 -0.000575 -0.000575 -0.003585 -In 1.4781 4.40721 1.47002 -0.000187 0.000533 0.000555 -In 4.40721 1.4781 1.47002 0.000533 -0.000187 0.000555 -In 4.38438 4.38438 4.39413 -0.00187 -0.00187 0.004002 -P 7.80516 7.80516 7.5437 0.021562 0.021562 0.024641 -P 0.11953 0.11953 8.75753 -0.003895 -0.003895 0.0242 -P 0.08678 8.78994 0.08953 0.009102 0.001882 0.002946 -P 8.78994 0.08678 0.08953 0.001882 0.009102 0.002946 -P 0.02079 8.80591 5.84911 -0.016287 -0.011097 -0.00287 -P 11.70407 5.86393 8.79829 -0.002861 0.005779 -0.007509 -P 8.80591 0.02079 5.84911 -0.011097 -0.016287 -0.00287 -P 8.77953 5.81986 0.03405 0.0057 -0.005206 0.000526 -P 5.86393 11.70407 8.79829 0.005779 -0.002861 -0.007509 -P 5.81986 8.77953 0.03405 -0.005206 0.0057 0.000526 -P 8.79672 5.73731 5.73598 -0.003764 -0.005495 0.001315 -P 5.73731 8.79672 5.73598 -0.005495 -0.003764 0.001315 -P 5.77446 5.77446 8.75015 -0.012628 -0.012628 -0.001505 -P 2.93878 8.78374 8.78495 0.00319 -0.009176 0.003786 -P 8.78374 2.93878 8.78495 -0.009176 0.00319 0.003786 -P 8.7801 8.7801 2.94098 0.006621 0.006621 0.002319 -P 2.94689 0.01458 0.0142 -0.012979 -0.003714 -0.007739 -P 0.01458 2.94689 0.0142 -0.003714 -0.012979 -0.007739 -P 0.01877 0.01877 2.9487 -0.014625 -0.014625 -0.010532 -P 2.92938 0.01167 5.85947 0.005756 0.00218 0.005875 -P 0.01167 2.92938 5.85947 0.00218 0.005756 0.005875 -P 2.92636 5.85433 -0.00352 -0.006525 0.00695 -0.003772 -P 7.0e-5 5.85749 2.91423 -0.005292 0.010613 -0.003503 -P 5.85433 2.92636 -0.00352 0.00695 -0.006525 -0.003772 -P 5.85749 7.0e-5 2.91423 0.010613 -0.005292 -0.003503 -P 2.9096 5.84637 5.84876 0.001308 -0.010042 -0.005183 -P 5.84637 2.9096 5.84876 -0.010042 0.001308 -0.005183 -P 5.83981 5.83981 2.92039 -0.00277 -0.00277 -0.002171 -P 2.93696 2.93696 8.76341 0.018224 0.018224 0.005397 -P 2.90423 8.76093 2.93491 0.016195 -0.00322 0.006223 -P 8.76093 2.90423 2.93491 -0.00322 0.016195 0.006223 -P 2.92767 2.92767 2.92738 0.004249 0.004249 -0.001483 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21645846 stress="4.23818 3.27215 2.65685 3.27215 4.23818 2.65686 2.65685 2.65686 3.98065" pbc="T T T" -In 8.98883 8.98883 9.29602 0.01278 0.01278 0.016934 -In 10.60868 10.60868 10.54691 0.006503 0.006503 0.018242 -In 10.30487 7.21058 7.17026 -0.005129 -0.006259 -0.004839 -In 7.21058 10.30487 7.17026 -0.006259 -0.005129 -0.004839 -In 7.15574 7.15574 10.32732 0.008608 0.008608 -0.014974 -In 1.49043 10.24603 7.3275 -0.010551 -0.000154 0.002563 -In 1.47577 7.33585 10.24981 -0.007973 -0.001635 0.001852 -In 10.24603 1.49043 7.3275 -0.000154 -0.010551 0.002563 -In 10.23245 7.33086 1.46656 0.006185 0.008146 -0.007004 -In 7.33585 1.47577 10.24981 -0.001635 -0.007973 0.001852 -In 7.33086 10.23245 1.46656 0.008146 0.006185 -0.007004 -In 10.24903 10.24903 4.38516 -0.004918 -0.004918 0.005196 -In 10.24323 4.38759 10.2581 0.007382 -0.000539 -0.006189 -In 4.38759 10.24323 10.2581 -0.000539 0.007382 -0.006189 -In 7.3056 7.3056 4.38112 0.005221 0.005221 0.001742 -In 7.32091 4.37098 7.29222 -0.008504 -0.0001 0.000207 -In 4.37098 7.32091 7.29222 -0.0001 -0.008504 0.000207 -In 1.53426 1.53426 10.27555 0.008295 0.008295 -0.001996 -In 1.5172 10.27194 1.51812 0.006059 0.000366 0.00333 -In 10.27194 1.5172 1.51812 0.000366 0.006059 0.00333 -In 1.45123 7.31112 4.39365 -0.002904 -0.00495 0.001193 -In 1.46016 4.39743 7.32626 -0.004123 0.003887 0.00228 -In 7.31112 1.45123 4.39365 -0.00495 -0.002904 0.001193 -In 4.39743 1.46016 7.32626 0.003887 -0.004123 0.00228 -In 7.3107 4.36474 1.48341 -0.006267 -0.001265 -0.009228 -In 4.36474 7.3107 1.48341 -0.001265 -0.006267 -0.009228 -In 10.28123 4.31994 4.3234 0.002935 -0.001655 0.004737 -In 4.31994 10.28123 4.3234 -0.001655 0.002935 0.004737 -In 4.35989 4.35989 10.25373 -0.008944 -0.008944 0.003778 -In 1.47822 1.47822 4.41055 -0.007312 -0.007312 -0.003886 -In 1.47859 4.40695 1.47105 -0.009994 0.00199 -0.007762 -In 4.40695 1.47859 1.47105 0.00199 -0.009994 -0.007762 -In 4.38452 4.38452 4.39366 0.000776 0.000776 5.3e-5 -P 7.80485 7.80485 7.55128 0.011939 0.011939 0.010813 -P 0.11947 0.11947 8.75929 0.00191 0.00191 0.008471 -P 0.08835 8.78992 0.09071 0.006924 0.004985 -0.000138 -P 8.78992 0.08835 0.09071 0.004985 0.006924 -0.000138 -P 0.0187 8.80485 5.8494 -0.003853 -0.003796 0.000538 -P 11.70408 5.86406 8.79785 0.000351 0.006793 -0.005992 -P 8.80485 0.0187 5.8494 -0.003796 -0.003853 0.000538 -P 8.77979 5.82039 0.03289 0.006168 0.002009 -0.003024 -P 5.86406 11.70408 8.79785 0.006793 0.000351 -0.005992 -P 5.82039 8.77979 0.03289 0.002009 0.006168 -0.003024 -P 8.79528 5.7376 5.73614 0.000457 -0.004396 0.001056 -P 5.7376 8.79528 5.73614 -0.004396 0.000457 0.001056 -P 5.77264 5.77264 8.75002 -0.008569 -0.008569 0.006459 -P 2.9396 8.783 8.78485 -0.002325 -0.001174 0.004025 -P 8.783 2.9396 8.78485 -0.001174 -0.002325 0.004025 -P 8.7804 8.7804 2.941 0.005076 0.005076 -0.00396 -P 2.94615 0.01442 0.01389 -0.005567 0.003463 0.000386 -P 0.01442 2.94615 0.01389 0.003463 -0.005567 0.000386 -P 0.01761 0.01761 2.94812 -0.005685 -0.005685 -0.001868 -P 2.92923 0.01148 5.85885 0.001864 -0.002256 0.004857 -P 0.01148 2.92923 5.85885 -0.002256 0.001864 0.004857 -P 2.92601 5.85423 -0.0034 -0.008629 0.002913 -0.005318 -P -0.00112 5.8576 2.91379 -0.002416 0.00825 -0.003118 -P 5.85423 2.92601 -0.0034 0.002913 -0.008629 -0.005318 -P 5.8576 -0.00112 2.91379 0.00825 -0.002416 -0.003118 -P 2.90978 5.84517 5.84728 -0.003889 0.000788 0.004799 -P 5.84517 2.90978 5.84728 0.000788 -0.003889 0.004799 -P 5.83965 5.83965 2.91968 0.002459 0.002459 0.000166 -P 2.93817 2.93817 8.76235 0.001627 0.001627 0.001245 -P 2.90595 8.75979 2.93585 0.004724 -0.006389 -0.001716 -P 8.75979 2.90595 2.93585 -0.006389 0.004724 -0.001716 -P 2.92824 2.92824 2.92752 0.000293 0.000293 -0.0014 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21753989 stress="4.26171 3.3039 2.66853 3.3039 4.26171 2.66853 2.66853 2.66853 4.01446" pbc="T T T" -In 8.99691 8.99691 9.29356 0.025733 0.025733 0.045966 -In 10.61434 10.61434 10.55451 -0.012233 -0.012233 0.025416 -In 10.30287 7.20848 7.17022 -0.008243 -0.010752 -0.003823 -In 7.20848 10.30287 7.17022 -0.010752 -0.008243 -0.003823 -In 7.15741 7.15741 10.32141 0.006311 0.006311 -0.00515 -In 1.48969 10.24603 7.32766 -0.012219 -0.010369 0.004304 -In 1.47563 7.33598 10.25026 -0.00312 -0.002515 -0.007957 -In 10.24603 1.48969 7.32766 -0.010369 -0.012219 0.004304 -In 10.23278 7.33299 1.46531 -0.00194 -0.004569 -0.006596 -In 7.33598 1.47563 10.25026 -0.002515 -0.00312 -0.007957 -In 7.33299 10.23278 1.46531 -0.004569 -0.00194 -0.006596 -In 10.248 10.248 4.38537 -0.000725 -0.000725 0.006452 -In 10.24549 4.38789 10.25811 -0.007326 -0.004945 -0.00961 -In 4.38789 10.24549 10.25811 -0.004945 -0.007326 -0.00961 -In 7.30679 7.30679 4.37996 -0.008973 -0.008973 -0.000816 -In 7.31958 4.37126 7.29212 -0.01861 -0.009395 -0.007168 -In 4.37126 7.31958 7.29212 -0.009395 -0.01861 -0.007168 -In 1.53592 1.53592 10.27515 0.012647 0.012647 -0.011516 -In 1.51948 10.27171 1.52067 0.012469 -0.006739 0.005794 -In 10.27171 1.51948 1.52067 -0.006739 0.012469 0.005794 -In 1.44908 7.31017 4.39379 0.005607 -0.00256 -0.00155 -In 1.45875 4.39712 7.32454 0.006441 0.008411 0.004995 -In 7.31017 1.44908 4.39379 -0.00256 0.005607 -0.00155 -In 4.39712 1.45875 7.32454 0.008411 0.006441 0.004995 -In 7.30984 4.36622 1.48027 0.000362 -0.001606 0.001559 -In 4.36622 7.30984 1.48027 -0.001606 0.000362 0.001559 -In 10.27921 4.32066 4.32365 0.011146 0.006714 0.012328 -In 4.32066 10.27921 4.32365 0.006714 0.011146 0.012328 -In 4.35692 4.35692 10.25455 0.01064 0.01064 0.015467 -In 1.47877 1.47877 4.40866 -0.019134 -0.019134 -0.003783 -In 1.47943 4.4065 1.47287 -0.027223 0.004789 -0.022615 -In 4.4065 1.47943 1.47287 0.004789 -0.027223 -0.022615 -In 4.38477 4.38477 4.39282 0.005452 0.005452 -0.006832 -P 7.8043 7.8043 7.56454 -0.004201 -0.004201 -0.014249 -P 0.11936 0.11936 8.76237 0.01207 0.01207 -0.01898 -P 0.09109 8.7899 0.09278 0.003077 0.010428 -0.00556 -P 8.7899 0.09109 0.09278 0.010428 0.003077 -0.00556 -P 0.01505 8.80298 5.84992 0.017761 0.008912 0.006352 -P 11.70409 5.86428 8.79709 0.006006 0.008451 -0.003386 -P 8.80298 0.01505 5.84992 0.008912 0.017761 0.006352 -P 8.78024 5.82131 0.03086 0.006898 0.014532 -0.009222 -P 5.86428 11.70409 8.79709 0.008451 0.006006 -0.003386 -P 5.82131 8.78024 0.03086 0.014532 0.006898 -0.009222 -P 8.79277 5.73812 5.73641 0.007895 -0.002687 0.000517 -P 5.73812 8.79277 5.73641 -0.002687 0.007895 0.000517 -P 5.76945 5.76945 8.74978 -0.001517 -0.001517 0.020177 -P 2.94105 8.78172 8.78467 -0.011966 0.012833 0.004504 -P 8.78172 2.94105 8.78467 0.012833 -0.011966 0.004504 -P 8.78094 8.78094 2.94103 0.002458 0.002458 -0.014917 -P 2.94485 0.01415 0.01335 0.007233 0.015954 0.01446 -P 0.01415 2.94485 0.01335 0.015954 0.007233 0.01446 -P 0.01559 0.01559 2.94709 0.009901 0.009901 0.012973 -P 2.92896 0.01115 5.85777 -0.004889 -0.009937 0.003039 -P 0.01115 2.92896 5.85777 -0.009937 -0.004889 0.003039 -P 2.92541 5.85404 -0.00318 -0.012328 -0.004148 -0.007969 -P -0.00321 5.85779 2.91303 0.002728 0.004188 -0.002429 -P 5.85404 2.92541 -0.00318 -0.004148 -0.012328 -0.007969 -P 5.85779 -0.00321 2.91303 0.004188 0.002728 -0.002429 -P 2.91009 5.84308 5.84468 -0.01313 0.01973 0.022247 -P 5.84308 2.91009 5.84468 0.01973 -0.01313 0.022247 -P 5.83938 5.83938 2.91844 0.011477 0.011477 0.004039 -P 2.94029 2.94029 8.7605 -0.027406 -0.027406 -0.006172 -P 2.90895 8.75779 2.93751 -0.015363 -0.011892 -0.015619 -P 8.75779 2.90895 2.93751 -0.011892 -0.015363 -0.015619 -P 2.92923 2.92923 2.92775 -0.006596 -0.006596 -0.001265 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.16629166 stress="4.20115 3.50735 2.43345 3.50735 4.20115 2.43345 2.43345 2.43345 4.15055" pbc="T T T" -In 8.92716 8.92716 9.33284 0.205596 0.205596 0.019265 -In 10.57549 10.57549 10.49787 0.036705 0.036705 0.104091 -In 10.31139 7.20713 7.13501 0.033977 0.000339 0.021753 -In 7.20713 10.31139 7.13501 0.000339 0.033977 0.021753 -In 7.14777 7.14777 10.35435 -0.124264 -0.124264 0.100816 -In 1.49357 10.2506 7.32924 -0.036082 -0.001487 -0.004467 -In 1.4674 7.34169 10.25377 -0.019026 -0.011451 0.017929 -In 10.2506 1.49357 7.32924 -0.001487 -0.036082 -0.004467 -In 10.23596 7.3322 1.46294 0.015125 0.004225 -0.010552 -In 7.34169 1.4674 10.25377 -0.011451 -0.019026 0.017929 -In 7.3322 10.23596 1.46294 0.004225 0.015125 -0.010552 -In 10.24108 10.24108 4.38823 0.020236 0.020236 0.020793 -In 10.23437 4.38355 10.25564 0.048418 0.029275 0.025712 -In 4.38355 10.23437 10.25564 0.029275 0.048418 0.025712 -In 7.31192 7.31192 4.39509 0.010236 0.010236 0.023133 -In 7.32527 4.37906 7.29528 0.007009 0.028388 0.016178 -In 4.37906 7.32527 7.29528 0.028388 0.007009 0.016178 -In 1.55166 1.55166 10.27183 -0.059544 -0.059544 0.040326 -In 1.53674 10.26423 1.54188 -0.101454 0.051808 -0.10887 -In 10.26423 1.53674 1.54188 0.051808 -0.101454 -0.10887 -In 1.47702 7.30751 4.3831 -0.103006 -0.048184 0.090924 -In 1.45947 4.4009 7.32918 -0.023511 0.04027 -0.012598 -In 7.30751 1.47702 4.3831 -0.048184 -0.103006 0.090924 -In 4.4009 1.45947 7.32918 0.04027 -0.023511 -0.012598 -In 7.30105 4.35575 1.4996 -0.064019 0.080456 -0.094713 -In 4.35575 7.30105 1.4996 0.080456 -0.064019 -0.094713 -In 10.30544 4.29879 4.31672 -0.02643 0.096981 0.019101 -In 4.29879 10.30544 4.31672 0.096981 -0.02643 0.019101 -In 4.36258 4.36258 10.26618 0.032557 0.032557 0.012387 -In 1.47014 1.47014 4.40189 0.031629 0.031629 0.035239 -In 1.46581 4.40373 1.4707 0.047385 0.021952 0.016644 -In 4.40373 1.46581 1.4707 0.021952 0.047385 0.016644 -In 4.38612 4.38612 4.39329 -0.015972 -0.015972 0.041917 -P 7.8444 7.8444 7.4785 -0.099059 -0.099059 -0.1203 -P 0.12704 0.12704 8.76726 -0.00776 -0.00776 -0.043122 -P 0.09413 8.80744 0.09886 -0.038407 -0.02573 -0.040592 -P 8.80744 0.09413 0.09886 -0.02573 -0.038407 -0.040592 -P 0.04062 8.80585 5.83162 -0.03566 -0.013083 0.040972 -P 11.69427 5.86874 8.79593 0.004092 0.013444 -0.011269 -P 8.80585 0.04062 5.83162 -0.013083 -0.03566 0.040972 -P 8.77678 5.80034 0.05262 0.008503 0.053114 -0.028585 -P 5.86874 11.69427 8.79593 0.013444 0.004092 -0.011269 -P 5.80034 8.77678 0.05262 0.053114 0.008503 -0.028585 -P 8.80849 5.70464 5.71173 -0.054387 0.102611 0.091507 -P 5.70464 8.80849 5.71173 0.102611 -0.054387 0.091507 -P 5.7761 5.7761 8.76131 0.033585 0.033585 -0.047209 -P 2.93758 8.78112 8.78584 -0.022481 -0.020938 -0.01889 -P 8.78112 2.93758 8.78584 -0.020938 -0.022481 -0.01889 -P 8.77938 8.77938 2.93829 -0.012541 -0.012541 -0.007184 -P 2.94374 0.01116 0.01449 -0.007643 -0.010261 -0.01801 -P 0.01116 2.94374 0.01449 -0.010261 -0.007643 -0.01801 -P 0.01043 0.01043 2.95092 0.007284 0.007284 -0.028272 -P 2.92975 0.01529 5.85594 -0.073675 0.084718 0.086683 -P 0.01529 2.92975 5.85594 0.084718 -0.073675 0.086683 -P 2.92003 5.85556 0.00099 -0.027106 -0.005092 -0.002779 -P 11.70435 5.85867 2.92244 0.065924 0.041124 -0.068262 -P 5.85556 2.92003 0.00099 -0.005092 -0.027106 -0.002779 -P 5.85867 11.70435 2.92244 0.041124 0.065924 -0.068262 -P 2.91827 5.84669 5.85607 -0.023325 -0.02436 -0.022248 -P 5.84669 2.91827 5.85607 -0.02436 -0.023325 -0.022248 -P 5.84335 5.84335 2.93144 -0.005585 -0.005585 -0.016211 -P 2.95365 2.95365 8.75711 -0.051882 -0.051882 0.019867 -P 2.92739 8.7522 2.94509 -0.10699 0.060907 -0.040484 -P 8.7522 2.92739 2.94509 0.060907 -0.10699 -0.040484 -P 2.92841 2.92841 2.93034 -0.017478 -0.017478 -0.045703 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2177195 stress="4.2666 3.33621 2.78712 3.33621 4.2666 2.78712 2.78712 2.78712 3.91921" pbc="T T T" -In 8.99995 8.99995 9.299 -0.05222 -0.05222 -0.043255 -In 10.61289 10.61289 10.55752 0.05226 0.05226 -0.002221 -In 10.30189 7.20721 7.16976 0.001155 0.01297 -0.000195 -In 7.20721 10.30189 7.16976 0.01297 0.001155 -0.000195 -In 7.15816 7.15816 10.3208 0.013393 0.013393 -0.014354 -In 1.48825 10.2448 7.32817 0.000744 0.006299 0.00368 -In 1.47526 7.33568 10.24932 -0.001776 0.007339 -0.00217 -In 10.2448 1.48825 7.32817 0.006299 0.000744 0.00368 -In 10.23255 7.33244 1.46453 0.008946 0.006321 -0.003352 -In 7.33568 1.47526 10.24932 0.007339 -0.001776 -0.00217 -In 7.33244 10.23255 1.46453 0.006321 0.008946 -0.003352 -In 10.24791 10.24791 4.38614 0.001266 0.001266 0.003726 -In 10.24462 4.38731 10.25697 0.011258 -0.001188 0.001603 -In 4.38731 10.24462 10.25697 -0.001188 0.011258 0.001603 -In 7.30573 7.30573 4.37986 0.013081 0.013081 0.003567 -In 7.31737 4.37015 7.29127 0.012278 0.001399 0.017866 -In 4.37015 7.31737 7.29127 0.001399 0.012278 0.017866 -In 1.53742 1.53742 10.27378 -0.01321 -0.01321 0.015948 -In 1.52096 10.27091 1.52135 -0.004538 0.013295 -0.001473 -In 10.27091 1.52096 1.52135 0.013295 -0.004538 -0.001473 -In 1.44974 7.30987 4.3936 -0.005647 0.004133 -0.000283 -In 1.45951 4.39812 7.32513 -0.011123 -0.008476 5.0e-5 -In 7.30987 1.44974 4.3936 0.004133 -0.005647 -0.000283 -In 4.39812 1.45951 7.32513 -0.008476 -0.011123 5.0e-5 -In 7.30989 4.36603 1.48045 0.000274 0.001879 -0.014697 -In 4.36603 7.30989 1.48045 0.001879 0.000274 -0.014697 -In 10.28053 4.32145 4.32511 -0.005716 -0.014432 -0.014657 -In 4.32145 10.28053 4.32511 -0.014432 -0.005716 -0.014657 -In 4.35818 4.35818 10.25639 -0.02316 -0.02316 -0.010196 -In 1.47651 1.47651 4.40821 0.005794 0.005794 0.012165 -In 1.47621 4.40707 1.47019 0.007865 0.002246 0.011425 -In 4.40707 1.47621 1.47019 0.002246 0.007865 0.011425 -In 4.38542 4.38542 4.39202 -0.004899 -0.004899 0.011267 -P 7.8038 7.8038 7.56285 0.036807 0.036807 0.04715 -P 0.12079 0.12079 8.76012 -0.012158 -0.012158 0.030264 -P 0.09146 8.79113 0.09212 0.010037 -0.009365 0.008412 -P 8.79113 0.09146 0.09212 -0.009365 0.010037 0.008412 -P 0.01716 8.80403 5.85067 -0.009457 -0.01492 -0.003142 -P 11.7048 5.86528 8.79669 -0.006957 -0.002985 -0.000553 -P 8.80403 0.01716 5.85067 -0.01492 -0.009457 -0.003142 -P 8.78106 5.82303 0.02977 -0.004307 -0.006447 -0.004838 -P 5.86528 11.7048 8.79669 -0.002985 -0.006957 -0.000553 -P 5.82303 8.78106 0.02977 -0.006447 -0.004307 -0.004838 -P 8.7937 5.7378 5.73648 -0.012959 -0.0083 -0.001127 -P 5.7378 8.7937 5.73648 -0.0083 -0.012959 -0.001127 -P 5.76927 5.76927 8.75217 0.001146 0.001146 -0.002947 -P 2.93964 8.78324 8.7852 0.00269 -0.009599 -0.006624 -P 8.78324 2.93964 8.7852 -0.009599 0.00269 -0.006624 -P 8.78123 8.78123 2.93927 -0.002185 -0.002185 0.004033 -P 2.9457 0.01604 0.01506 -0.008078 -0.014468 -0.01804 -P 0.01604 2.9457 0.01506 -0.014468 -0.008078 -0.01804 -P 0.01677 0.01677 2.94862 -0.013216 -0.013216 -0.014783 -P 2.92838 0.00998 5.85813 -0.00202 0.003681 0.010719 -P 0.00998 2.92838 5.85813 0.003681 -0.00202 0.010719 -P 2.92395 5.85355 -0.00413 -0.002122 0.00663 0.002185 -P -0.00289 5.85829 2.91274 -0.003436 0.004208 0.000881 -P 5.85355 2.92395 -0.00413 0.00663 -0.002122 0.002185 -P 5.85829 -0.00289 2.91274 0.004208 -0.003436 0.000881 -P 2.90854 5.84542 5.84732 0.003521 -0.0127 -0.012267 -P 5.84542 2.90854 5.84732 -0.0127 0.003521 -0.012267 -P 5.84074 5.84074 2.91892 -0.002774 -0.002774 -0.007238 -P 2.93705 2.93705 8.75977 0.028811 0.028811 0.000692 -P 2.90714 8.75638 2.93566 0.020663 0.004395 0.01573 -P 8.75638 2.90714 2.93566 0.004395 0.020663 0.01573 -P 2.92845 2.92845 2.9276 -0.001941 -0.001941 -0.012086 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21830305 stress="4.25978 3.31947 2.72962 3.31947 4.25978 2.72962 2.72962 2.72962 3.95864" pbc="T T T" -In 8.99858 8.99858 9.29655 -0.017137 -0.017137 -0.003101 -In 10.61355 10.61355 10.55616 0.023091 0.023091 0.010062 -In 10.30233 7.20778 7.16997 -0.003096 0.002258 -0.001864 -In 7.20778 10.30233 7.16997 0.002258 -0.003096 -0.001864 -In 7.15782 7.15782 10.32107 0.010204 0.010204 -0.010208 -In 1.4889 10.24536 7.32794 -0.005137 -0.001248 0.003937 -In 1.47542 7.33582 10.24975 -0.002383 0.002887 -0.004796 -In 10.24536 1.4889 7.32794 -0.001248 -0.005137 0.003937 -In 10.23265 7.33269 1.46488 0.004014 0.001415 -0.004812 -In 7.33582 1.47542 10.24975 0.002887 -0.002383 -0.004796 -In 7.33269 10.23265 1.46488 0.001415 0.004014 -0.004812 -In 10.24795 10.24795 4.38579 0.000364 0.000364 0.004956 -In 10.24501 4.38757 10.25748 0.002878 -0.002893 -0.003442 -In 4.38757 10.24501 10.25748 -0.002893 0.002878 -0.003442 -In 7.30621 7.30621 4.3799 0.003132 0.003132 0.001559 -In 7.31837 4.37065 7.29165 -0.00168 -0.003526 0.006552 -In 4.37065 7.31837 7.29165 -0.003526 -0.00168 0.006552 -In 1.53674 1.53674 10.2744 -0.001456 -0.001456 0.003455 -In 1.52029 10.27127 1.52104 0.003156 0.00423 0.001852 -In 10.27127 1.52029 1.52104 0.00423 0.003156 0.001852 -In 1.44944 7.31001 4.39369 -0.000568 0.001114 -0.000862 -In 1.45917 4.39767 7.32486 -0.003219 -0.000855 0.002262 -In 7.31001 1.44944 4.39369 0.001114 -0.000568 -0.000862 -In 4.39767 1.45917 7.32486 -0.000855 -0.003219 0.002262 -In 7.30987 4.36612 1.48037 0.000324 0.000282 -0.007348 -In 4.36612 7.30987 1.48037 0.000282 0.000324 -0.007348 -In 10.27993 4.32109 4.32445 0.00184 -0.004942 -0.002505 -In 4.32109 10.27993 4.32445 -0.004942 0.00184 -0.002505 -In 4.35761 4.35761 10.25556 -0.00798 -0.00798 0.001292 -In 1.47753 1.47753 4.40842 -0.005482 -0.005482 0.004872 -In 1.47767 4.40681 1.4714 -0.007976 0.003272 -0.003934 -In 4.40681 1.47767 1.4714 0.003272 -0.007976 -0.003934 -In 4.38513 4.38513 4.39238 -0.000238 -0.000238 0.003071 -P 7.80403 7.80403 7.56361 0.018399 0.018399 0.019593 -P 0.12015 0.12015 8.76114 -0.001282 -0.001282 0.008035 -P 0.09129 8.79057 0.09242 0.006824 -0.000376 0.002074 -P 8.79057 0.09129 0.09242 -0.000376 0.006824 0.002074 -P 0.01621 8.80356 5.85033 0.002873 -0.004102 0.001212 -P 11.70448 5.86483 8.79687 -0.001066 0.002189 -0.001841 -P 8.80356 0.01621 5.85033 -0.004102 0.002873 0.001212 -P 8.78069 5.82225 0.03026 0.000771 0.003052 -0.006812 -P 5.86483 11.70448 8.79687 0.002189 -0.001066 -0.001841 -P 5.82225 8.78069 0.03026 0.003052 0.000771 -0.006812 -P 8.79328 5.73795 5.73645 -0.003478 -0.005748 -0.000375 -P 5.73795 8.79328 5.73645 -0.005748 -0.003478 -0.000375 -P 5.76935 5.76935 8.75109 -9.7e-5 -9.7e-5 0.007521 -P 2.94028 8.78255 8.78496 -0.003966 0.000549 -0.001579 -P 8.78255 2.94028 8.78496 0.000549 -0.003966 -0.001579 -P 8.7811 8.7811 2.94006 -9.6e-5 -9.6e-5 -0.004541 -P 2.94531 0.01519 0.01429 -0.001001 -0.00065 -0.003269 -P 0.01519 2.94531 0.01429 -0.00065 -0.001001 -0.003269 -P 0.01624 0.01624 2.94793 -0.002683 -0.002683 -0.002106 -P 2.92864 0.01051 5.85797 -0.003304 -0.002513 0.007203 -P 0.01051 2.92864 5.85797 -0.002513 -0.003304 0.007203 -P 2.92461 5.85377 -0.0037 -0.006755 0.00175 -0.002429 -P -0.00304 5.85807 2.91287 -0.00066 0.004191 -0.000647 -P 5.85377 2.92461 -0.0037 0.00175 -0.006755 -0.002429 -P 5.85807 -0.00304 2.91287 0.004191 -0.00066 -0.000647 -P 2.90924 5.84437 5.84613 -0.003916 0.001998 0.003396 -P 5.84437 2.90924 5.84613 0.001998 -0.003916 0.003396 -P 5.84012 5.84012 2.9187 0.003671 0.003671 -0.002052 -P 2.93851 2.93851 8.7601 0.003383 0.003383 -0.002217 -P 2.90796 8.75702 2.93649 0.00438 -0.002934 0.001542 -P 8.75702 2.90796 2.93649 -0.002934 0.00438 0.001542 -P 2.9288 2.9288 2.92767 -0.00405 -0.00405 -0.00722 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21853131 stress="4.2681 3.34089 2.75728 3.34089 4.2681 2.75728 2.75728 2.75728 4.0013" pbc="T T T" -In 8.99734 8.99734 9.2973 0.037497 0.037497 0.038559 -In 10.61574 10.61574 10.55784 -0.006023 -0.006023 -0.003296 -In 10.3018 7.20777 7.16968 0.004446 -0.001035 -0.00616 -In 7.20777 10.3018 7.16968 -0.001035 0.004446 -0.00616 -In 7.15907 7.15907 10.31985 -0.003442 -0.003442 0.000354 -In 1.48806 10.24498 7.32846 -0.001939 0.001896 0.002936 -In 1.47509 7.33607 10.24904 -0.001747 0.003552 -0.00142 -In 10.24498 1.48806 7.32846 0.001896 -0.001939 0.002936 -In 10.23304 7.33273 1.4642 0.002038 0.003988 -0.003414 -In 7.33607 1.47509 10.24904 0.003552 -0.001747 -0.00142 -In 7.33273 10.23304 1.4642 0.003988 0.002038 -0.003414 -In 10.24797 10.24797 4.38648 -0.002118 -0.002118 0.001232 -In 10.24515 4.38714 10.25688 0.003024 0.000294 -0.001112 -In 4.38714 10.24515 10.25688 0.000294 0.003024 -0.001112 -In 7.30633 7.30633 4.38005 0.005751 0.005751 0.00287 -In 7.31775 4.37005 7.29219 0.003298 0.002801 0.008648 -In 4.37005 7.31775 7.29219 0.002801 0.003298 0.008648 -In 1.53689 1.53689 10.2745 -0.000139 -0.000139 0.003415 -In 1.52093 10.27156 1.52138 0.001502 0.001696 0.00211 -In 10.27156 1.52093 1.52138 0.001696 0.001502 0.00211 -In 1.44951 7.31006 4.39356 0.000101 0.000456 -0.000861 -In 1.45898 4.39777 7.32522 -0.005127 -0.002493 -0.000629 -In 7.31006 1.44951 4.39356 0.000456 0.000101 -0.000861 -In 4.39777 1.45898 7.32522 -0.002493 -0.005127 -0.000629 -In 7.30991 4.36611 1.47961 -0.001356 0.003353 -0.008842 -In 4.36611 7.30991 1.47961 0.003353 -0.001356 -0.008842 -In 10.28039 4.32072 4.32447 -0.001423 -0.003767 -0.003289 -In 4.32072 10.28039 4.32447 -0.003767 -0.001423 -0.003289 -In 4.357 4.357 10.25606 -0.006843 -0.006843 0.00118 -In 1.47649 1.47649 4.40885 0.003707 0.003707 0.004309 -In 1.47616 4.40728 1.47044 0.004109 0.000852 0.006079 -In 4.40728 1.47616 1.47044 0.000852 0.004109 0.006079 -In 4.38523 4.38523 4.39255 -0.003391 -0.003391 0.001344 -P 7.80591 7.80591 7.56539 -0.008004 -0.008004 -0.0127 -P 0.12029 0.12029 8.76155 0.000524 0.000524 0.003371 -P 0.0921 8.79078 0.09251 0.005826 0.001525 0.00247 -P 8.79078 0.0921 0.09251 0.001525 0.005826 0.00247 -P 0.01694 8.80333 5.85061 -0.006454 -0.003995 -0.000809 -P 11.7045 5.86527 8.79659 -0.005732 -0.000103 -0.001033 -P 8.80333 0.01694 5.85061 -0.003995 -0.006454 -0.000809 -P 8.78094 5.82293 0.02931 0.001218 -0.003194 -0.005082 -P 5.86527 11.7045 8.79659 -0.000103 -0.005732 -0.001033 -P 5.82293 8.78094 0.02931 -0.003194 0.001218 -0.005082 -P 8.79309 5.73726 5.73642 -0.004811 -0.004294 0.001448 -P 5.73726 8.79309 5.73642 -0.004294 -0.004811 0.001448 -P 5.7693 5.7693 8.75238 -0.000438 -0.000438 0.001442 -P 2.93957 8.78291 8.7849 0.001319 -0.002379 -0.001874 -P 8.78291 2.93957 8.7849 -0.002379 0.001319 -0.001874 -P 8.78115 8.78115 2.93922 0.001486 0.001486 0.001486 -P 2.94538 0.01549 0.01428 -0.003285 -0.007478 -0.008278 -P 0.01549 2.94538 0.01428 -0.007478 -0.003285 -0.008278 -P 0.01618 0.01618 2.94801 -0.006318 -0.006318 -0.004081 -P 2.92817 0.01 5.85881 -0.002625 0.000347 0.00478 -P 0.01 2.92817 5.85881 0.000347 -0.002625 0.00478 -P 2.92359 5.85386 -0.00415 -0.001705 0.002302 -0.001544 -P -0.00304 5.85862 2.91274 -0.003551 0.000568 0.001857 -P 5.85386 2.92359 -0.00415 0.002302 -0.001705 -0.001544 -P 5.85862 -0.00304 2.91274 0.000568 -0.003551 0.001857 -P 2.90851 5.84505 5.84702 0.000786 -0.007402 -0.005389 -P 5.84505 2.90851 5.84702 -0.007402 0.000786 -0.005389 -P 5.84079 5.84079 2.91858 -0.002534 -0.002534 -0.004078 -P 2.93823 2.93823 8.75972 0.006038 0.006038 0.000426 -P 2.90807 8.75642 2.93629 0.007688 0.003008 0.003276 -P 8.75642 2.90807 2.93629 0.003008 0.007688 0.003276 -P 2.92821 2.92821 2.92686 -0.00185 -0.00185 -0.003566 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2185433 stress="4.26817 3.33702 2.75277 3.33702 4.26817 2.75277 2.75277 2.75277 3.99468" pbc="T T T" -In 8.99757 8.99757 9.29716 0.027629 0.027629 0.030637 -In 10.61533 10.61533 10.55753 -0.000967 -0.000967 -0.001085 -In 10.3019 7.20777 7.16973 0.003132 -0.000404 -0.005269 -In 7.20777 10.3019 7.16973 -0.000404 0.003132 -0.005269 -In 7.15884 7.15884 10.32008 -0.001136 -0.001136 -0.001386 -In 1.48821 10.24505 7.32836 -0.002387 0.001374 0.00302 -In 1.47516 7.33602 10.24917 -0.001813 0.003364 -0.001929 -In 10.24505 1.48821 7.32836 0.001374 -0.002387 0.00302 -In 10.23296 7.33272 1.46433 0.002325 0.003497 -0.003554 -In 7.33602 1.47516 10.24917 0.003364 -0.001813 -0.001929 -In 7.33272 10.23296 1.46433 0.003497 0.002325 -0.003554 -In 10.24797 10.24797 4.38635 -0.001674 -0.001674 0.001765 -In 10.24513 4.38722 10.257 0.002978 -0.000231 -0.001436 -In 4.38722 10.24513 10.257 -0.000231 0.002978 -0.001436 -In 7.30631 7.30631 4.38002 0.005219 0.005219 0.002596 -In 7.31786 4.37016 7.29209 0.002484 0.001765 0.008144 -In 4.37016 7.31786 7.29209 0.001765 0.002484 0.008144 -In 1.53686 1.53686 10.27448 -0.000445 -0.000445 0.003382 -In 1.52081 10.27151 1.52132 0.001656 0.002113 0.001992 -In 10.27151 1.52081 1.52132 0.002113 0.001656 0.001992 -In 1.4495 7.31005 4.39358 -5.0e-5 0.00056 -0.000819 -In 1.45901 4.39775 7.32516 -0.004715 -0.002233 -0.000199 -In 7.31005 1.4495 4.39358 0.00056 -5.0e-5 -0.000819 -In 4.39775 1.45901 7.32516 -0.002233 -0.004715 -0.000199 -In 7.3099 4.36611 1.47975 -0.001066 0.002789 -0.008402 -In 4.36611 7.3099 1.47975 0.002789 -0.001066 -0.008402 -In 10.28031 4.32079 4.32447 -0.000935 -0.003892 -0.003145 -In 4.32079 10.28031 4.32447 -0.003892 -0.000935 -0.003145 -In 4.35711 4.35711 10.25597 -0.006907 -0.006907 0.00109 -In 1.47668 1.47668 4.40877 0.002161 0.002161 0.004347 -In 1.47644 4.40719 1.47062 0.002074 0.001213 0.004363 -In 4.40719 1.47644 1.47062 0.001213 0.002074 0.004363 -In 4.38521 4.38521 4.39252 -0.002848 -0.002848 0.001601 -P 7.80556 7.80556 7.56506 -0.003109 -0.003109 -0.006687 -P 0.12027 0.12027 8.76147 0.000176 0.000176 0.00426 -P 0.09195 8.79074 0.0925 0.006017 0.001157 0.002389 -P 8.79074 0.09195 0.0925 0.001157 0.006017 0.002389 -P 0.0168 8.80337 5.85056 -0.004728 -0.00402 -0.000434 -P 11.7045 5.86519 8.79664 -0.004866 0.00031 -0.00118 -P 8.80337 0.0168 5.85056 -0.00402 -0.004728 -0.000434 -P 8.78089 5.8228 0.02948 0.00113 -0.002051 -0.005401 -P 5.86519 11.7045 8.79664 0.00031 -0.004866 -0.00118 -P 5.8228 8.78089 0.02948 -0.002051 0.00113 -0.005401 -P 8.79313 5.73739 5.73643 -0.004579 -0.004559 0.001109 -P 5.73739 8.79313 5.73643 -0.004559 -0.004579 0.001109 -P 5.76931 5.76931 8.75214 -0.000374 -0.000374 0.002544 -P 2.9397 8.78285 8.78491 0.000326 -0.001845 -0.001832 -P 8.78285 2.9397 8.78491 -0.001845 0.000326 -0.001832 -P 8.78114 8.78114 2.93938 0.001186 0.001186 0.000372 -P 2.94537 0.01544 0.01428 -0.002875 -0.006222 -0.007365 -P 0.01544 2.94537 0.01428 -0.006222 -0.002875 -0.007365 -P 0.01619 0.01619 2.948 -0.005655 -0.005655 -0.003724 -P 2.92826 0.0101 5.85866 -0.002767 -0.000183 0.005236 -P 0.0101 2.92826 5.85866 -0.000183 -0.002767 0.005236 -P 2.92378 5.85384 -0.00407 -0.002658 0.002196 -0.001715 -P -0.00304 5.85851 2.91277 -0.00302 0.001238 0.001376 -P 5.85384 2.92378 -0.00407 0.002196 -0.002658 -0.001715 -P 5.85851 -0.00304 2.91277 0.001238 -0.00302 0.001376 -P 2.90864 5.84492 5.84685 -9.4e-5 -0.005663 -0.003762 -P 5.84492 2.90864 5.84685 -0.005663 -9.4e-5 -0.003762 -P 5.84067 5.84067 2.9186 -0.001381 -0.001381 -0.003707 -P 2.93828 2.93828 8.75979 0.005554 0.005554 -5.7e-5 -P 2.90805 8.75653 2.93633 0.007076 0.001918 0.002964 -P 8.75653 2.90805 2.93633 0.001918 0.007076 0.002964 -P 2.92832 2.92832 2.92701 -0.002267 -0.002267 -0.004248 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21880222 stress="4.26454 3.34797 2.74457 3.34797 4.26454 2.74457 2.74457 2.74457 3.97153" pbc="T T T" -In 8.99889 8.99889 9.29987 0.013489 0.013489 0.011256 -In 10.61655 10.61655 10.55844 0.000656 0.000656 0.007941 -In 10.30182 7.20773 7.16917 -0.002385 -0.002364 -0.003109 -In 7.20773 10.30182 7.16917 -0.002364 -0.002385 -0.003109 -In 7.15949 7.15949 10.31926 -0.002183 -0.002183 -0.001747 -In 1.48754 10.24493 7.3289 -0.002101 0.000187 0.000856 -In 1.47483 7.33642 10.24862 -0.001548 0.00115 -0.001057 -In 10.24493 1.48754 7.3289 0.000187 -0.002101 0.000856 -In 10.23336 7.33301 1.46367 -0.000884 0.002686 -0.002463 -In 7.33642 1.47483 10.24862 0.00115 -0.001548 -0.001057 -In 7.33301 10.23336 1.46367 0.002686 -0.000884 -0.002463 -In 10.24786 10.24786 4.38689 -0.002995 -0.002995 -0.000515 -In 10.24543 4.38695 10.25654 -0.000131 0.001404 -0.00209 -In 4.38695 10.24543 10.25654 0.001404 -0.000131 -0.00209 -In 7.30677 7.30677 4.3803 0.002199 0.002199 0.000938 -In 7.31768 4.36994 7.29301 -0.000401 0.002899 0.003732 -In 4.36994 7.31768 7.29301 0.002899 -0.000401 0.003732 -In 1.53691 1.53691 10.27479 0.003331 0.003331 -0.000928 -In 1.5213 10.27184 1.52166 0.003036 -0.001069 0.003549 -In 10.27184 1.5213 1.52166 -0.001069 0.003036 0.003549 -In 1.44954 7.31013 4.39344 0.002058 0.000101 -0.000594 -In 1.45855 4.39765 7.32535 -0.002839 -0.000563 -0.000596 -In 7.31013 1.44954 4.39344 0.000101 0.002058 -0.000594 -In 4.39765 1.45855 7.32535 -0.000563 -0.002839 -0.000596 -In 7.30985 4.36631 1.47869 -0.00112 0.00368 -0.005304 -In 4.36631 7.30985 1.47869 0.00368 -0.00112 -0.005304 -In 10.28051 4.32028 4.32425 -0.000652 0.000195 0.002155 -In 4.32028 10.28051 4.32425 0.000195 -0.000652 0.002155 -In 4.35625 4.35625 10.25635 -0.000547 -0.000547 0.002936 -In 1.47623 1.47623 4.40935 0.003615 0.003615 0.000338 -In 1.47571 4.40755 1.47038 0.003903 -0.001048 0.00489 -In 4.40755 1.47571 1.47038 -0.001048 0.003903 0.00489 -In 4.38506 4.38506 4.39274 -0.003222 -0.003222 -0.003676 -P 7.80644 7.80644 7.5656 0.004242 0.004242 0.004966 -P 0.12036 0.12036 8.76203 0.002088 0.002088 -0.000243 -P 0.09287 8.79095 0.09273 0.003078 0.002938 0.001375 -P 8.79095 0.09287 0.09273 0.002938 0.003078 0.001375 -P 0.01688 8.80294 5.85069 -0.004699 0.000377 -0.002056 -P 11.70415 5.86546 8.79639 -0.004039 -0.000199 -0.000859 -P 8.80294 0.01688 5.85069 0.000377 -0.004699 -0.002056 -P 8.78112 5.82304 0.02852 0.002617 -0.002547 -0.002776 -P 5.86546 11.70415 8.79639 -0.000199 -0.004039 -0.000859 -P 5.82304 8.78112 0.02852 -0.002547 0.002617 -0.002776 -P 8.79268 5.73665 5.73649 -0.001159 -0.003347 0.000698 -P 5.73665 8.79268 5.73649 -0.003347 -0.001159 0.000698 -P 5.76926 5.76926 8.75308 -0.00352 -0.00352 0.001766 -P 2.93931 8.78292 8.78473 0.001997 -0.00056 -0.00015 -P 8.78292 2.93931 8.78473 -0.00056 0.001997 -0.00015 -P 8.78126 8.78126 2.93891 0.001955 0.001955 0.001262 -P 2.94519 0.01516 0.01373 -0.000711 -0.004276 -0.003317 -P 0.01516 2.94519 0.01373 -0.004276 -0.000711 -0.003317 -P 0.01574 0.01574 2.94777 -0.00288 -0.00288 0.000575 -P 2.92777 0.00979 5.85954 -0.001751 -0.000727 1.2e-5 -P 0.00979 2.92777 5.85954 -0.000727 -0.001751 1.2e-5 -P 2.92299 5.85406 -0.00446 -0.000343 0.000709 -0.001532 -P -0.00327 5.85893 2.91279 -0.003671 -0.001259 0.00181 -P 5.85406 2.92299 -0.00446 0.000709 -0.000343 -0.001532 -P 5.85893 -0.00327 2.91279 -0.001259 -0.003671 0.00181 -P 2.90821 5.8449 5.8471 0.002412 -0.006095 -0.003648 -P 5.8449 2.90821 5.8471 -0.006095 0.002412 -0.003648 -P 5.84096 5.84096 2.91825 -0.003327 -0.003327 -0.001854 -P 2.93853 2.93853 8.75956 -0.000454 -0.000454 0.000255 -P 2.90863 8.75632 2.93643 0.003729 0.00149 -0.001835 -P 8.75632 2.90863 2.93643 0.00149 0.003729 -0.001835 -P 2.92781 2.92781 2.92622 -0.000603 -0.000603 0.001347 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21886801 stress="4.26195 3.35522 2.73996 3.35522 4.26195 2.73996 2.73996 2.73996 3.9569" pbc="T T T" -In 8.9997 8.9997 9.30154 0.005448 0.005448 0.000136 -In 10.6173 10.6173 10.55899 0.002119 0.002119 0.013841 -In 10.30178 7.20771 7.16883 -0.005722 -0.003648 -0.002168 -In 7.20771 10.30178 7.16883 -0.003648 -0.005722 -0.002168 -In 7.15989 7.15989 10.31875 -0.002574 -0.002574 -0.002368 -In 1.48713 10.24485 7.32922 -0.00232 -0.00057 -0.00014 -In 1.47463 7.33666 10.24828 -0.001547 -1.9e-5 -0.000721 -In 10.24485 1.48713 7.32922 -0.00057 -0.00232 -0.00014 -In 10.23361 7.33318 1.46327 -0.00267 0.002378 -0.00211 -In 7.33666 1.47463 10.24828 -1.9e-5 -0.001547 -0.000721 -In 7.33318 10.23361 1.46327 0.002378 -0.00267 -0.00211 -In 10.24779 10.24779 4.38721 -0.003913 -0.003913 -0.001659 -In 10.24561 4.38679 10.25626 -0.001822 0.002243 -0.002742 -In 4.38679 10.24561 10.25626 0.002243 -0.001822 -0.002742 -In 7.30705 7.30705 4.38048 0.00067 0.00067 0.000148 -In 7.31757 4.3698 7.29357 -0.002179 0.00355 0.001534 -In 4.3698 7.31757 7.29357 0.00355 -0.002179 0.001534 -In 1.53694 1.53694 10.27498 0.00556 0.00556 -0.003492 -In 1.52161 10.27204 1.52188 0.004089 -0.002814 0.00467 -In 10.27204 1.52161 1.52188 -0.002814 0.004089 0.00467 -In 1.44956 7.31018 4.39336 0.003335 -0.000149 -0.000552 -In 1.45826 4.39759 7.32547 -0.001953 0.000342 -0.000796 -In 7.31018 1.44956 4.39336 -0.000149 0.003335 -0.000552 -In 4.39759 1.45826 7.32547 0.000342 -0.001953 -0.000796 -In 7.30982 4.36644 1.47803 -0.001215 0.004339 -0.003949 -In 4.36644 7.30982 1.47803 0.004339 -0.001215 -0.003949 -In 10.28063 4.31997 4.32411 -0.000432 0.002432 0.005277 -In 4.31997 10.28063 4.32411 0.002432 -0.000432 0.005277 -In 4.35571 4.35571 10.25658 0.002954 0.002954 0.004214 -In 1.47595 1.47595 4.4097 0.00441 0.00441 -0.001867 -In 1.47527 4.40778 1.47024 0.004814 -0.002313 0.005207 -In 4.40778 1.47527 1.47024 -0.002313 0.004814 0.005207 -In 4.38497 4.38497 4.39287 -0.003618 -0.003618 -0.006767 -P 7.80697 7.80697 7.56594 0.008679 0.008679 0.012075 -P 0.12043 0.12043 8.76238 0.003248 0.003248 -0.003041 -P 0.09344 8.79107 0.09287 0.001267 0.004007 0.000758 -P 8.79107 0.09344 0.09287 0.004007 0.001267 0.000758 -P 0.01693 8.80267 5.85078 -0.004702 0.003047 -0.00305 -P 11.70394 5.86564 8.79623 -0.00355 -0.000525 -0.000665 -P 8.80267 0.01693 5.85078 0.003047 -0.004702 -0.00305 -P 8.78126 5.82319 0.02794 0.003512 -0.002868 -0.001172 -P 5.86564 11.70394 8.79623 -0.000525 -0.00355 -0.000665 -P 5.82319 8.78126 0.02794 -0.002868 0.003512 -0.001172 -P 8.7924 5.7362 5.73653 0.000913 -0.002612 0.000447 -P 5.7362 8.7924 5.73653 -0.002612 0.000913 0.000447 -P 5.76922 5.76922 8.75366 -0.005463 -0.005463 0.001299 -P 2.93906 8.78297 8.78463 0.003019 0.000207 0.000875 -P 8.78297 2.93906 8.78463 0.000207 0.003019 0.000875 -P 8.78133 8.78133 2.93863 0.002408 0.002408 0.001815 -P 2.94508 0.01498 0.01339 0.000599 -0.003105 -0.000838 -P 0.01498 2.94508 0.01339 -0.003105 0.000599 -0.000838 -P 0.01546 0.01546 2.94763 -0.001209 -0.001209 0.003212 -P 2.92748 0.0096 5.86009 -0.001143 -0.001075 -0.003184 -P 0.0096 2.92748 5.86009 -0.001075 -0.001143 -0.003184 -P 2.9225 5.85419 -0.0047 0.001061 -0.000213 -0.001422 -P -0.00341 5.85918 2.91281 -0.00409 -0.002798 0.002079 -P 5.85419 2.9225 -0.0047 -0.000213 0.001061 -0.001422 -P 5.85918 -0.00341 2.91281 -0.002798 -0.00409 0.002079 -P 2.90794 5.84489 5.84725 0.003939 -0.006384 -0.003584 -P 5.84489 2.90794 5.84725 -0.006384 0.003939 -0.003584 -P 5.84113 5.84113 2.91804 -0.004533 -0.004533 -0.000731 -P 2.93868 2.93868 8.75942 -0.00414 -0.00414 0.000435 -P 2.90899 8.75619 2.93649 0.001678 0.001211 -0.004768 -P 8.75619 2.90899 2.93649 0.001211 0.001678 -0.004768 -P 2.92749 2.92749 2.92573 0.000407 0.000407 0.004783 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21904644 stress="4.27219 3.33592 2.73414 3.33592 4.27219 2.73414 2.73414 2.73414 3.95947" pbc="T T T" -In 9.00068 9.00068 9.30261 0.004372 0.004372 0.000348 -In 10.61796 10.61796 10.5605 0.006449 0.006449 0.006544 -In 10.30127 7.20739 7.16842 -0.001323 -0.002332 -0.002712 -In 7.20739 10.30127 7.16842 -0.002332 -0.001323 -0.002712 -In 7.15993 7.15993 10.31824 -0.001962 -0.001962 -0.000731 -In 1.48667 10.24476 7.32942 -0.001215 -0.001371 -0.001684 -In 1.47437 7.33682 10.248 -0.001231 -0.000453 -0.000426 -In 10.24476 1.48667 7.32942 -0.001371 -0.001215 -0.001684 -In 10.23354 7.33349 1.46283 -0.000909 0.000833 -0.000451 -In 7.33682 1.47437 10.248 -0.000453 -0.001231 -0.000426 -In 7.33349 10.23354 1.46283 0.000833 -0.000909 -0.000451 -In 10.24742 10.24742 4.38729 -0.000743 -0.000743 -0.002548 -In 10.24558 4.38687 10.25585 -0.000581 0.0004 -0.001217 -In 4.38687 10.24558 10.25585 0.0004 -0.000581 -0.001217 -In 7.30729 7.30729 4.3806 -0.002133 -0.002133 -0.000526 -In 7.31732 4.37001 7.29406 -0.003746 0.001155 -0.002146 -In 4.37001 7.31732 7.29406 0.001155 -0.003746 -0.002146 -In 1.53742 1.53742 10.27481 0.001515 0.001515 0.000768 -In 1.52214 10.27194 1.5224 0.001425 0.000696 0.00294 -In 10.27194 1.52214 1.5224 0.000696 0.001425 0.00294 -In 1.44985 7.31019 4.39326 0.002289 -0.000236 -0.00059 -In 1.45792 4.39758 7.32549 -0.000808 -0.000284 -0.001612 -In 7.31019 1.44985 4.39326 -0.000236 0.002289 -0.00059 -In 4.39758 1.45792 7.32549 -0.000284 -0.000808 -0.001612 -In 7.30969 4.36688 1.47729 -0.000629 0.002064 -0.001126 -In 4.36688 7.30969 1.47729 0.002064 -0.000629 -0.001126 -In 10.28068 4.31997 4.32446 -0.001319 0.000272 0.003156 -In 4.31997 10.28068 4.32446 0.000272 -0.001319 0.003156 -In 4.35562 4.35562 10.25708 -0.000523 -0.000523 0.001757 -In 1.47614 1.47614 4.40977 0.000688 0.000688 -0.001965 -In 1.47538 4.40773 1.47057 0.000865 -0.00182 0.001927 -In 4.40773 1.47538 1.47057 -0.00182 0.000865 0.001927 -In 4.38461 4.38461 4.39239 -0.001579 -0.001579 -0.005457 -P 7.80804 7.80804 7.56716 0.003661 0.003661 0.011008 -P 0.12074 0.12074 8.76235 0.000163 0.000163 0.002753 -P 0.0939 8.79149 0.09302 0.001672 -0.000413 0.002687 -P 8.79149 0.0939 0.09302 -0.000413 0.001672 0.002687 -P 0.01657 8.80275 5.85057 -0.002109 -0.000736 -0.000904 -P 11.70351 5.8657 8.79608 -0.001422 0.001453 -0.001508 -P 8.80275 0.01657 5.85057 -0.000736 -0.002109 -0.000904 -P 8.78164 5.82305 0.02746 0.000644 0.001689 -0.001296 -P 5.8657 11.70351 8.79608 0.001453 -0.001422 -0.001508 -P 5.82305 8.78164 0.02746 0.001689 0.000644 -0.001296 -P 8.7923 5.73569 5.73659 -0.002278 -0.000278 0.000114 -P 5.73569 8.7923 5.73659 -0.000278 -0.002278 0.000114 -P 5.76875 5.76875 8.75414 -0.002925 -0.002925 -4.3e-5 -P 2.93916 8.78302 8.78463 0.000833 -0.00097 -0.000952 -P 8.78302 2.93916 8.78463 -0.00097 0.000833 -0.000952 -P 8.78157 8.78157 2.93859 -0.001237 -0.001237 -0.000734 -P 2.94506 0.01461 0.0131 0.001986 0.001175 0.001554 -P 0.01461 2.94506 0.0131 0.001175 0.001986 0.001554 -P 0.01519 0.01519 2.9478 0.001264 0.001264 0.003159 -P 2.92719 0.00938 5.86017 -0.000915 -0.000609 -0.002505 -P 0.00938 2.92719 5.86017 -0.000609 -0.000915 -0.002505 -P 2.92227 5.85426 -0.00497 -0.000276 -0.000347 0.000661 -P -0.00384 5.85911 2.91299 -0.00138 -0.000447 0.000155 -P 5.85426 2.92227 -0.00497 -0.000347 -0.000276 0.000661 -P 5.85911 -0.00384 2.91299 -0.000447 -0.00138 0.000155 -P 2.9081 5.84435 5.84705 0.003263 -0.002039 -0.000694 -P 5.84435 2.9081 5.84705 -0.002039 0.003263 -0.000694 -P 5.84087 5.84087 2.91784 -0.001105 -0.001105 0.00048 -P 2.93843 2.93843 8.75936 0.001698 0.001698 -0.001532 -P 2.90936 8.75621 2.93613 0.004517 -0.002473 -0.00119 -P 8.75621 2.90936 2.93613 -0.002473 0.004517 -0.00119 -P 2.92732 2.92732 2.92582 0.000114 0.000114 0.002361 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21911585 stress="4.28096 3.32007 2.72931 3.32007 4.28096 2.72931 2.72931 2.72931 3.96181" pbc="T T T" -In 9.00153 9.00153 9.30356 0.003369 0.003369 0.000683 -In 10.61853 10.61853 10.56183 0.010399 0.010399 -1.6e-5 -In 10.30082 7.20712 7.16807 0.002676 -0.001086 -0.003273 -In 7.20712 10.30082 7.16807 -0.001086 0.002676 -0.003273 -In 7.15996 7.15996 10.31778 -0.001271 -0.001271 0.000718 -In 1.48627 10.24467 7.32959 -0.00027 -0.002066 -0.002958 -In 1.47414 7.33695 10.24775 -0.000924 -0.000791 -0.000188 -In 10.24467 1.48627 7.32959 -0.002066 -0.00027 -0.002958 -In 10.23349 7.33377 1.46245 0.000784 -0.000551 0.000989 -In 7.33695 1.47414 10.24775 -0.000791 -0.000924 -0.000188 -In 7.33377 10.23349 1.46245 -0.000551 0.000784 0.000989 -In 10.2471 10.2471 4.38735 0.002178 0.002178 -0.003177 -In 10.24555 4.38694 10.25549 0.000625 -0.001339 0.000142 -In 4.38694 10.24555 10.25549 -0.001339 0.000625 0.000142 -In 7.3075 7.3075 4.3807 -0.004561 -0.004561 -0.001096 -In 7.3171 4.37019 7.29449 -0.005074 -0.001072 -0.00527 -In 4.37019 7.3171 7.29449 -0.001072 -0.005074 -0.00527 -In 1.53785 1.53785 10.27466 -0.002224 -0.002224 0.004721 -In 1.52261 10.27185 1.52286 -0.000976 0.003934 0.001331 -In 10.27185 1.52261 1.52286 0.003934 -0.000976 0.001331 -In 1.45011 7.31021 4.39317 0.001259 -0.000284 -0.000641 -In 1.45762 4.39757 7.3255 0.000191 -0.000861 -0.002264 -In 7.31021 1.45011 4.39317 -0.000284 0.001259 -0.000641 -In 4.39757 1.45762 7.3255 -0.000861 0.000191 -0.002264 -In 7.30959 4.36726 1.47663 -8.5e-5 -2.3e-5 0.001311 -In 4.36726 7.30959 1.47663 -2.3e-5 -8.5e-5 0.001311 -In 10.28072 4.31998 4.32477 -0.002039 -0.00176 0.001086 -In 4.31998 10.28072 4.32477 -0.00176 -0.002039 0.001086 -In 4.35553 4.35553 10.25751 -0.003739 -0.003739 -0.000482 -In 1.47631 1.47631 4.40984 -0.002786 -0.002786 -0.001891 -In 1.47548 4.40769 1.47087 -0.002857 -0.001244 -0.001171 -In 4.40769 1.47548 1.47087 -0.001244 -0.002857 -0.001171 -In 4.38429 4.38429 4.39198 0.000255 0.000255 -0.003996 -P 7.80897 7.80897 7.56822 -0.000742 -0.000742 0.010092 -P 0.12101 0.12101 8.76232 -0.002516 -0.002516 0.00776 -P 0.09431 8.79185 0.09316 0.001998 -0.004267 0.004378 -P 8.79185 0.09431 0.09316 -0.004267 0.001998 0.004378 -P 0.01625 8.80283 5.8504 0.000153 -0.004023 0.000966 -P 11.70313 5.86576 8.79595 0.000428 0.003173 -0.00223 -P 8.80283 0.01625 5.8504 -0.004023 0.000153 0.000966 -P 8.78197 5.82292 0.02705 -0.001886 0.005686 -0.001393 -P 5.86576 11.70313 8.79595 0.003173 0.000428 -0.00223 -P 5.82292 8.78197 0.02705 0.005686 -0.001886 -0.001393 -P 8.79221 5.73524 5.73665 -0.005038 0.001764 -0.000164 -P 5.73524 8.79221 5.73665 0.001764 -0.005038 -0.000164 -P 5.76833 5.76833 8.75456 -0.000699 -0.000699 -0.001214 -P 2.93925 8.78306 8.78464 -0.001049 -0.001996 -0.002536 -P 8.78306 2.93925 8.78464 -0.001996 -0.001049 -0.002536 -P 8.78179 8.78179 2.93857 -0.004418 -0.004418 -0.002966 -P 2.94505 0.01429 0.01285 0.003191 0.004933 0.003657 -P 0.01429 2.94505 0.01285 0.004933 0.003191 0.003657 -P 0.01494 0.01494 2.94796 0.00342 0.00342 0.003102 -P 2.92695 0.0092 5.86024 -0.00068 -0.000195 -0.001911 -P 0.0092 2.92695 5.86024 -0.000195 -0.00068 -0.001911 -P 2.92208 5.85432 -0.00521 -0.001393 -0.000469 0.002494 -P -0.00421 5.85905 2.91316 0.001016 0.001603 -0.001494 -P 5.85432 2.92208 -0.00521 -0.000469 -0.001393 0.002494 -P 5.85905 -0.00421 2.91316 0.001603 0.001016 -0.001494 -P 2.90823 5.84388 5.84687 0.002664 0.001759 0.001817 -P 5.84388 2.90823 5.84687 0.001759 0.002664 0.001817 -P 5.84064 5.84064 2.91767 0.001868 0.001868 0.001497 -P 2.93821 2.93821 8.75932 0.006763 0.006763 -0.003238 -P 2.90969 8.75623 2.93582 0.006975 -0.005691 0.001942 -P 8.75623 2.90969 2.93582 -0.005691 0.006975 0.001942 -P 2.92717 2.92717 2.9259 -0.000116 -0.000116 0.000263 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.2193034 stress="4.28539 3.34129 2.74767 3.34129 4.28539 2.74767 2.74767 2.74767 3.97062" pbc="T T T" -In 9.00261 9.00261 9.30453 0.005899 0.005899 0.00445 -In 10.6199 10.6199 10.5631 0.004848 0.004848 0.003043 -In 10.3006 7.20676 7.16748 0.001323 -0.000878 -0.002613 -In 7.20676 10.3006 7.16748 -0.000878 0.001323 -0.002613 -In 7.1599 7.1599 10.3174 -0.000434 -0.000434 -0.001234 -In 1.48587 10.24443 7.32953 -5.0e-5 -0.001468 -0.001545 -In 1.47385 7.33702 10.2475 0.000745 -0.000749 0.000293 -In 10.24443 1.48587 7.32953 -0.001468 -5.0e-5 -0.001545 -In 10.23349 7.33399 1.46216 0.001084 -0.001604 0.002046 -In 7.33702 1.47385 10.2475 -0.000749 0.000745 0.000293 -In 7.33399 10.23349 1.46216 -0.001604 0.001084 0.002046 -In 10.24695 10.24695 4.38716 0.001413 0.001413 -0.002467 -In 10.24557 4.3869 10.25516 0.000508 -0.001568 0.000601 -In 4.3869 10.24557 10.25516 -0.001568 0.000508 0.000601 -In 7.30734 7.30734 4.38072 -0.004149 -0.004149 -0.001117 -In 7.31649 4.37028 7.29449 -0.003246 -0.001455 -0.003828 -In 4.37028 7.31649 7.29449 -0.001455 -0.003246 -0.003828 -In 1.53808 1.53808 10.27489 -0.000165 -0.000165 0.002731 -In 1.52299 10.27207 1.52341 0.000851 0.002085 0.001398 -In 10.27207 1.52299 1.52341 0.002085 0.000851 0.001398 -In 1.45046 7.3102 4.39304 0.001001 -0.001272 -0.00037 -In 1.45734 4.39749 7.32533 0.000941 5.1e-5 -0.002214 -In 7.3102 1.45046 4.39304 -0.001272 0.001001 -0.00037 -In 4.39749 1.45734 7.32533 5.1e-5 0.000941 -0.002214 -In 7.30948 4.36764 1.4761 -0.000594 0.000826 0.000435 -In 4.36764 7.30948 1.4761 0.000826 -0.000594 0.000435 -In 10.28059 4.31984 4.32515 -0.002437 0.000455 -0.000934 -In 4.31984 10.28059 4.32515 0.000455 -0.002437 -0.000934 -In 4.35516 4.35516 10.2579 -0.002576 -0.002576 0.000545 -In 1.47625 1.47625 4.40975 -0.002392 -0.002392 0.000191 -In 1.47536 4.40755 1.47107 -0.00295 0.001501 -0.000951 -In 4.40755 1.47536 1.47107 0.001501 -0.00295 -0.000951 -In 4.38401 4.38401 4.39126 0.002068 0.002068 -0.000301 -P 7.80982 7.80982 7.57004 -0.004476 -0.004476 0.007639 -P 0.12107 0.12107 8.76289 4.3e-5 4.3e-5 0.001014 -P 0.09486 8.79187 0.09363 0.001194 -0.002063 0.003287 -P 8.79187 0.09486 0.09363 -0.002063 0.001194 0.003287 -P 0.01596 8.80258 5.8503 0.001851 -0.0032 -0.000631 -P 11.7028 5.86606 8.79564 0.001891 0.001217 -0.001935 -P 8.80258 0.01596 5.8503 -0.0032 0.001851 -0.000631 -P 8.78215 5.82324 0.02653 -0.002387 0.004863 -0.000911 -P 5.86606 11.7028 8.79564 0.001217 0.001891 -0.001935 -P 5.82324 8.78215 0.02653 0.004863 -0.002387 -0.000911 -P 8.79173 5.73495 5.73669 -0.00421 0.002862 -0.000292 -P 5.73495 8.79173 5.73669 0.002862 -0.00421 -0.000292 -P 5.76787 5.76787 8.75487 0.000569 0.000569 -0.000476 -P 2.93925 8.78294 8.78444 -0.001259 -0.002515 -0.003199 -P 8.78294 2.93925 8.78444 -0.002515 -0.001259 -0.003199 -P 8.78166 8.78166 2.93831 -0.004615 -0.004615 -0.001507 -P 2.94528 0.01436 0.01289 0.001856 0.003616 0.003104 -P 0.01436 2.94528 0.01289 0.003616 0.001856 0.003104 -P 0.01497 0.01497 2.94835 0.002747 0.002747 0.000618 -P 2.92665 0.009 5.86016 -0.001118 0.000405 -0.00028 -P 0.009 2.92665 5.86016 0.000405 -0.001118 -0.00028 -P 2.92178 5.85434 -0.00525 -0.001404 -0.000798 0.002687 -P -0.0045 5.85912 2.91319 0.001983 0.001088 -0.000433 -P 5.85434 2.92178 -0.00525 -0.000798 -0.001404 0.002687 -P 5.85912 -0.0045 2.91319 0.001088 0.001983 -0.000433 -P 2.90857 5.84356 5.84684 -0.000995 0.001734 -5.0e-6 -P 5.84356 2.90857 5.84684 0.001734 -0.000995 -5.0e-6 -P 5.84056 5.84056 2.91762 0.002231 0.002231 -0.000525 -P 2.93853 2.93853 8.75902 0.002562 0.002562 -0.002245 -P 2.91055 8.7558 2.93567 0.002742 -0.002769 0.002303 -P 8.7558 2.91055 2.93567 -0.002769 0.002742 0.002303 -P 2.92702 2.92702 2.92599 -0.001256 -0.001256 -0.002385 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21947586 stress="4.29138 3.36892 2.77241 3.36892 4.29138 2.77241 2.77241 2.77241 3.98299" pbc="T T T" -In 9.00418 9.00418 9.30592 0.00899 0.00899 0.009289 -In 10.62186 10.62186 10.56494 -0.004114 -0.004114 0.006712 -In 10.30028 7.20625 7.16662 -0.000579 -0.00027 -0.001112 -In 7.20625 10.30028 7.16662 -0.00027 -0.000579 -0.001112 -In 7.15981 7.15981 10.31684 0.000927 0.000927 -0.003764 -In 1.48528 10.24408 7.32944 0.000705 -0.000356 0.000603 -In 1.47343 7.33712 10.24714 0.003399 -0.000727 0.001166 -In 10.24408 1.48528 7.32944 -0.000356 0.000705 0.000603 -In 10.2335 7.3343 1.46174 0.001459 -0.003435 0.003918 -In 7.33712 1.47343 10.24714 -0.000727 0.003399 0.001166 -In 7.3343 10.2335 1.46174 -0.003435 0.001459 0.003918 -In 10.24675 10.24675 4.3869 0.000391 0.000391 -0.001187 -In 10.2456 4.38685 10.25467 0.000254 -0.001852 0.001581 -In 4.38685 10.2456 10.25467 -0.001852 0.000254 0.001581 -In 7.30712 7.30712 4.38075 -0.003177 -0.003177 -0.001197 -In 7.31561 4.37042 7.2945 7.4e-5 -0.002122 -0.00169 -In 4.37042 7.31561 7.2945 -0.002122 7.4e-5 -0.00169 -In 1.53842 1.53842 10.27521 0.002549 0.002549 -0.000547 -In 1.52353 10.27238 1.5242 0.003107 -0.000947 0.000879 -In 10.27238 1.52353 1.5242 -0.000947 0.003107 0.000879 -In 1.45095 7.31019 4.39285 0.000129 -0.00268 0.000158 -In 1.45694 4.39738 7.32509 0.002337 0.00145 -0.001918 -In 7.31019 1.45095 4.39285 -0.00268 0.000129 0.000158 -In 4.39738 1.45694 7.32509 0.00145 0.002337 -0.001918 -In 7.30932 4.36817 1.47533 -0.001227 0.001714 -0.000476 -In 4.36817 7.30932 1.47533 0.001714 -0.001227 -0.000476 -In 10.28042 4.31965 4.32571 -0.002878 0.003795 -0.004302 -In 4.31965 10.28042 4.32571 0.003795 -0.002878 -0.004302 -In 4.35462 4.35462 10.25845 -0.000528 -0.000528 0.001643 -In 1.47617 1.47617 4.40963 -0.001681 -0.001681 0.003324 -In 1.47517 4.40735 1.47135 -0.002919 0.005615 -0.000818 -In 4.40735 1.47517 1.47135 0.005615 -0.002919 -0.000818 -In 4.3836 4.3836 4.39023 0.004886 0.004886 0.005576 -P 7.81104 7.81104 7.57266 -0.009909 -0.009909 0.00399 -P 0.12117 0.12117 8.76372 0.003674 0.003674 -0.008676 -P 0.09566 8.7919 0.09431 -0.0 0.001067 0.001657 -P 8.7919 0.09566 0.09431 0.001067 -0.0 0.001657 -P 0.01553 8.80223 5.85016 0.004334 -0.002037 -0.00295 -P 11.70232 5.8665 8.7952 0.003998 -0.001605 -0.001551 -P 8.80223 0.01553 5.85016 -0.002037 0.004334 -0.00295 -P 8.78241 5.82371 0.0258 -0.003146 0.003667 -0.000224 -P 5.8665 11.70232 8.7952 -0.001605 0.003998 -0.001551 -P 5.82371 8.78241 0.0258 0.003667 -0.003146 -0.000224 -P 8.79105 5.73453 5.73675 -0.003049 0.004424 -0.00053 -P 5.73453 8.79105 5.73675 0.004424 -0.003049 -0.00053 -P 5.76721 5.76721 8.75532 0.002386 0.002386 0.000495 -P 2.93925 8.78278 8.78417 -0.001612 -0.003267 -0.004194 -P 8.78278 2.93925 8.78417 -0.003267 -0.001612 -0.004194 -P 8.78146 8.78146 2.93794 -0.004918 -0.004918 0.000514 -P 2.94561 0.01446 0.01295 -9.8e-5 0.001736 0.002307 -P 0.01446 2.94561 0.01295 0.001736 -9.8e-5 0.002307 -P 0.01502 0.01502 2.94891 0.001776 0.001776 -0.003012 -P 2.92623 0.00872 5.86005 -0.001782 0.001252 0.002021 -P 0.00872 2.92623 5.86005 0.001252 -0.001782 0.002021 -P 2.92135 5.85437 -0.0053 -0.001456 -0.001304 0.002937 -P -0.00491 5.85921 2.91325 0.003365 0.000335 0.001034 -P 5.85437 2.92135 -0.0053 -0.001304 -0.001456 0.002937 -P 5.85921 -0.00491 2.91325 0.000335 0.003365 0.001034 -P 2.90906 5.8431 5.8468 -0.006274 0.001723 -0.002652 -P 5.8431 2.90906 5.8468 0.001723 -0.006274 -0.002652 -P 5.84045 5.84045 2.91754 0.002759 0.002759 -0.003397 -P 2.93899 2.93899 8.75859 -0.003447 -0.003447 -0.000887 -P 2.91178 8.75519 2.93545 -0.003377 0.001422 0.002851 -P 8.75519 2.91178 2.93545 0.001422 -0.003377 0.002851 -P 2.9268 2.9268 2.92613 -0.002924 -0.002924 -0.006269 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.1692546 stress="4.19368 3.1426 2.11422 3.1426 4.19368 2.11422 2.11422 2.11422 4.23834" pbc="T T T" -In 8.92554 8.92554 9.32969 0.265833 0.265833 0.087319 -In 10.5784 10.5784 10.50009 -0.01345 -0.01345 0.07676 -In 10.31109 7.20689 7.13505 0.045786 0.005314 0.024322 -In 7.20689 10.31109 7.13505 0.005314 0.045786 0.024322 -In 7.14623 7.14623 10.35476 -0.11 -0.11 0.107379 -In 1.49331 10.25059 7.32908 -0.035958 -0.001419 -0.001698 -In 1.46728 7.34147 10.25396 -0.019194 -0.00847 0.016782 -In 10.25059 1.49331 7.32908 -0.001419 -0.035958 -0.001698 -In 10.23612 7.33202 1.46277 0.014152 0.008732 -0.008416 -In 7.34147 1.46728 10.25396 -0.00847 -0.019194 0.016782 -In 7.33202 10.23612 1.46277 0.008732 0.014152 -0.008416 -In 10.24141 10.24141 4.38888 0.01635 0.01635 0.010265 -In 10.23543 4.38438 10.25663 0.033797 0.016856 0.009296 -In 4.38438 10.23543 10.25663 0.016856 0.033797 0.009296 -In 7.31203 7.31203 4.39592 0.009431 0.009431 0.009158 -In 7.32571 4.38015 7.29577 -0.000739 0.010285 0.008825 -In 4.38015 7.32571 7.29577 0.010285 -0.000739 0.008825 -In 1.55138 1.55138 10.27195 -0.062362 -0.062362 0.044282 -In 1.5363 10.26408 1.54119 -0.107348 0.06362 -0.110803 -In 10.26408 1.5363 1.54119 0.06362 -0.107348 -0.110803 -In 1.47619 7.30696 4.38427 -0.100587 -0.043304 0.079533 -In 1.45934 4.40175 7.32887 -0.024181 0.028464 -0.007604 -In 7.30696 1.47619 4.38427 -0.043304 -0.100587 0.079533 -In 4.40175 1.45934 7.32887 0.028464 -0.024181 -0.007604 -In 7.29976 4.35744 1.49823 -0.046406 0.05642 -0.080201 -In 4.35744 7.29976 1.49823 0.05642 -0.046406 -0.080201 -In 10.30899 4.3039 4.32023 -0.088283 0.015349 -0.037588 -In 4.3039 10.30899 4.32023 0.015349 -0.088283 -0.037588 -In 4.36598 4.36598 10.26936 -0.024972 -0.024972 -0.042066 -In 1.47087 1.47087 4.40337 0.021683 0.021683 0.009782 -In 1.4668 4.40491 1.4714 0.034217 0.001126 0.005098 -In 4.40491 1.4668 1.4714 0.001126 0.034217 0.005098 -In 4.38643 4.38643 4.39475 -0.024369 -0.024369 0.017809 -P 7.84476 7.84476 7.47906 -0.122711 -0.122711 -0.151609 -P 0.12696 0.12696 8.76735 -0.007272 -0.007272 -0.051485 -P 0.09399 8.80754 0.09878 -0.041515 -0.031663 -0.04523 -P 8.80754 0.09399 0.09878 -0.031663 -0.041515 -0.04523 -P 0.04066 8.80589 5.8317 -0.041706 -0.015627 0.045202 -P 11.69444 5.8687 8.7959 0.001275 0.016239 -0.012319 -P 8.80589 0.04066 5.8317 -0.015627 -0.041706 0.045202 -P 8.77683 5.80061 0.05256 0.008625 0.055354 -0.031598 -P 5.8687 11.69444 8.7959 0.016239 0.001275 -0.012319 -P 5.80061 8.77683 0.05256 0.055354 0.008625 -0.031598 -P 8.80847 5.70541 5.71248 -0.06213 0.101811 0.089446 -P 5.70541 8.80847 5.71248 0.101811 -0.06213 0.089446 -P 5.77653 5.77653 8.76154 0.029509 0.029509 -0.059224 -P 2.9367 8.78044 8.78508 -0.007834 -0.01045 -0.006465 -P 8.78044 2.9367 8.78508 -0.01045 -0.007834 -0.006465 -P 8.77916 8.77916 2.93787 -0.009914 -0.009914 0.000421 -P 2.94325 0.01034 0.01357 0.000695 0.004862 -0.001934 -P 0.01034 2.94325 0.01357 0.004862 0.000695 -0.001934 -P 0.00999 0.00999 2.95027 0.017069 0.017069 -0.019351 -P 2.92862 0.0164 5.8565 -0.060311 0.073365 0.087641 -P 0.0164 2.92862 5.8565 0.073365 -0.060311 0.087641 -P 2.91984 5.8551 0.00108 -0.027044 0.003811 -0.005267 -P 11.70477 5.85837 2.92211 0.067003 0.053499 -0.071743 -P 5.8551 2.91984 0.00108 0.003811 -0.027044 -0.005267 -P 5.85837 11.70477 2.92211 0.053499 0.067003 -0.071743 -P 2.91735 5.84575 5.85518 -0.007941 -0.008606 -0.007467 -P 5.84575 2.91735 5.85518 -0.008606 -0.007941 -0.007467 -P 5.84319 5.84319 2.93038 -0.003288 -0.003288 0.0038 -P 2.94989 2.94989 8.75458 0.009889 0.009889 0.064634 -P 2.92172 8.74984 2.94116 -0.016335 0.101839 0.022796 -P 8.74984 2.92172 2.94116 0.101839 -0.016335 0.022796 -P 2.92775 2.92775 2.92921 -0.006872 -0.006872 -0.029094 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21966054 stress="4.29156 3.37664 2.78518 3.37664 4.29156 2.78518 2.78518 2.78518 3.9699" pbc="T T T" -In 9.00589 9.00589 9.30753 -0.003392 -0.003392 -0.004041 -In 10.62288 10.62288 10.56667 0.002732 0.002732 0.006109 -In 10.30003 7.20589 7.16596 -0.003059 0.001735 0.001703 -In 7.20589 10.30003 7.16596 0.001735 -0.003059 0.001703 -In 7.15981 7.15981 10.31619 0.004131 0.004131 -0.00612 -In 1.48493 10.24382 7.32943 0.000426 -0.000369 0.000313 -In 1.4734 7.33714 10.24698 0.00284 -0.000403 0.001206 -In 10.24382 1.48493 7.32943 -0.000369 0.000426 0.000313 -In 10.23361 7.33426 1.46174 0.00084 -0.002478 0.003453 -In 7.33714 1.4734 10.24698 -0.000403 0.00284 0.001206 -In 7.33426 10.23361 1.46174 -0.002478 0.00084 0.003453 -In 10.24664 10.24664 4.38663 -0.000925 -0.000925 -0.001607 -In 10.24564 4.38668 10.25447 -0.000751 -0.001307 0.000391 -In 4.38668 10.24564 10.25447 -0.001307 -0.000751 0.000391 -In 7.30674 7.30674 4.38068 -0.001755 -0.001755 -0.001484 -In 7.31503 4.37035 7.29438 0.000429 -0.001807 -0.001 -In 4.37035 7.31503 7.29438 -0.001807 0.000429 -0.001 -In 1.53884 1.53884 10.27539 0.001629 0.001629 -0.001297 -In 1.52413 10.27252 1.52479 0.003202 -0.001068 0.00064 -In 10.27252 1.52413 1.52479 -0.001068 0.003202 0.00064 -In 1.4513 7.30999 4.39273 -0.0006 -0.001212 -0.000796 -In 1.45684 4.39741 7.32479 0.001306 5.6e-5 -0.001037 -In 7.30999 1.4513 4.39273 -0.001212 -0.0006 -0.000796 -In 4.39741 1.45684 7.32479 5.6e-5 0.001306 -0.001037 -In 7.30912 4.36866 1.47478 0.00088 0.000301 -0.000846 -In 4.36866 7.30912 1.47478 0.000301 0.00088 -0.000846 -In 10.28009 4.31979 4.32576 -0.001154 0.003824 -0.001341 -In 4.31979 10.28009 4.32576 0.003824 -0.001154 -0.001341 -In 4.35423 4.35423 10.25895 -1.6e-5 -1.6e-5 0.000348 -In 1.47599 1.47599 4.40979 4.9e-5 4.9e-5 0.00272 -In 1.47484 4.40762 1.47148 -0.00129 0.004112 0.000586 -In 4.40762 1.47484 1.47148 0.004112 -0.00129 0.000586 -In 4.38368 4.38368 4.38995 0.002286 0.002286 0.002944 -P 7.81113 7.81113 7.57471 -0.002801 -0.002801 0.012018 -P 0.1215 0.1215 8.76365 0.00156 0.00156 -0.003875 -P 0.09619 8.792 0.09488 0.000601 6.2e-5 0.001293 -P 8.792 0.09619 0.09488 6.2e-5 0.000601 0.001293 -P 0.01557 8.80185 5.84986 0.002775 1.7e-5 -0.003178 -P 11.70229 5.86667 8.7948 0.002933 -0.002919 0.000138 -P 8.80185 0.01557 5.84986 1.7e-5 0.002775 -0.003178 -P 8.78235 5.82429 0.02529 -0.00107 0.000547 -0.000387 -P 5.86667 11.70229 8.7948 -0.002919 0.002933 0.000138 -P 5.82429 8.78235 0.02529 0.000547 -0.00107 -0.000387 -P 8.79036 5.73457 5.73675 -0.000888 0.002468 -0.001062 -P 5.73457 8.79036 5.73675 0.002468 -0.000888 -0.001062 -P 5.76695 5.76695 8.75566 -8.1e-5 -8.1e-5 0.000219 -P 2.93913 8.78243 8.78367 -9.6e-5 -0.001308 -0.001433 -P 8.78243 2.93913 8.78367 -0.001308 -9.6e-5 -0.001433 -P 8.78097 8.78097 2.93772 -0.002176 -0.002176 0.002287 -P 2.94583 0.01466 0.01316 -0.000946 -0.00061 0.000173 -P 0.01466 2.94583 0.01316 -0.00061 -0.000946 0.000173 -P 0.01517 0.01517 2.94907 -0.000297 -0.000297 -0.004254 -P 2.92581 0.00863 5.86013 0.001921 -0.001255 0.000904 -P 0.00863 2.92581 5.86013 -0.001255 0.001921 0.000904 -P 2.92095 5.85429 -0.00512 0.000434 -0.000308 0.001505 -P -0.00494 5.8593 2.91337 0.001938 3.4e-5 0.002106 -P 5.85429 2.92095 -0.00512 -0.000308 0.000434 0.001505 -P 5.8593 -0.00494 2.91337 3.4e-5 0.001938 0.002106 -P 2.90893 5.84292 5.84657 -0.004295 0.000664 -0.002717 -P 5.84292 2.90893 5.84657 0.000664 -0.004295 -0.002717 -P 5.84058 5.84058 2.91724 0.000554 0.000554 -0.002989 -P 2.93904 2.93904 8.75824 -0.002944 -0.002944 -0.000426 -P 2.91236 8.75488 2.93551 -0.004031 0.000682 0.00084 -P 8.75488 2.91236 2.93551 0.000682 -0.004031 0.00084 -P 2.92644 2.92644 2.92576 -0.000358 -0.000358 -0.003457 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.21973124 stress="4.29404 3.38073 2.79272 3.38073 4.29404 2.79272 2.79272 2.79272 3.96484" pbc="T T T" -In 9.00696 9.00696 9.30855 -0.011698 -0.011698 -0.01292 -In 10.62352 10.62352 10.56775 0.006593 0.006593 0.005018 -In 10.29987 7.20566 7.16555 -0.004498 0.003205 0.003847 -In 7.20566 10.29987 7.16555 0.003205 -0.004498 0.003847 -In 7.15982 7.15982 10.31579 0.006168 0.006168 -0.007195 -In 1.48472 10.24366 7.32942 0.000581 -0.000158 0.000147 -In 1.47338 7.33715 10.24688 0.002563 -0.000224 0.001368 -In 10.24366 1.48472 7.32942 -0.000158 0.000581 0.000147 -In 10.23368 7.33424 1.46175 0.000339 -0.00191 0.00322 -In 7.33715 1.47338 10.24688 -0.000224 0.002563 0.001368 -In 7.33424 10.23368 1.46175 -0.00191 0.000339 0.00322 -In 10.24657 10.24657 4.38646 -0.001647 -0.001647 -0.001641 -In 10.24566 4.38658 10.25434 -0.001426 -0.000865 -0.000165 -In 4.38658 10.24566 10.25434 -0.000865 -0.001426 -0.000165 -In 7.3065 7.3065 4.38064 -0.000554 -0.000554 -0.001645 -In 7.31466 4.37031 7.29431 0.001076 -0.001602 -0.00051 -In 4.37031 7.31466 7.29431 -0.001602 0.001076 -0.00051 -In 1.5391 1.5391 10.2755 0.000768 0.000768 -0.001947 -In 1.5245 10.27261 1.52516 0.002897 -0.001281 8.5e-5 -In 10.27261 1.5245 1.52516 -0.001281 0.002897 8.5e-5 -In 1.45151 7.30986 4.39265 -0.00139 -0.000145 -0.001293 -In 1.45678 4.39743 7.3246 0.000789 -0.000827 -0.000234 -In 7.30986 1.45151 4.39265 -0.000145 -0.00139 -0.001293 -In 4.39743 1.45678 7.3246 -0.000827 0.000789 -0.000234 -In 7.309 4.36896 1.47444 0.002341 -0.000889 -0.000773 -In 4.36896 7.309 1.47444 -0.000889 0.002341 -0.000773 -In 10.27988 4.31989 4.3258 0.000127 0.003771 0.000376 -In 4.31989 10.27988 4.3258 0.003771 0.000127 0.000376 -In 4.35398 4.35398 10.25926 0.000536 0.000536 -0.000773 -In 1.47588 1.47588 4.40989 0.001289 0.001289 0.002208 -In 1.47463 4.4078 1.47156 -1.8e-5 0.00299 0.001325 -In 4.4078 1.47463 1.47156 0.00299 -1.8e-5 0.001325 -In 4.38373 4.38373 4.38977 0.000623 0.000623 0.001526 -P 7.81119 7.81119 7.576 0.001604 0.001604 0.016948 -P 0.12171 0.12171 8.7636 0.000226 0.000226 -0.000917 -P 0.09653 8.79206 0.09525 0.000947 -0.000576 0.001036 -P 8.79206 0.09653 0.09525 -0.000576 0.000947 0.001036 -P 0.01559 8.80161 5.84966 0.001798 0.001294 -0.003334 -P 11.70228 5.86678 8.79454 0.00227 -0.003759 0.001177 -P 8.80161 0.01559 5.84966 0.001294 0.001798 -0.003334 -P 8.78231 5.82465 0.02497 0.000205 -0.001428 -0.000486 -P 5.86678 11.70228 8.79454 -0.003759 0.00227 0.001177 -P 5.82465 8.78231 0.02497 -0.001428 0.000205 -0.000486 -P 8.78993 5.73459 5.73675 0.00048 0.001237 -0.001438 -P 5.73459 8.78993 5.73675 0.001237 0.00048 -0.001438 -P 5.76678 5.76678 8.75587 -0.001625 -0.001625 7.0e-6 -P 2.93906 8.78221 8.78336 0.000837 -9.0e-5 0.000284 -P 8.78221 2.93906 8.78336 -9.0e-5 0.000837 0.000284 -P 8.78066 8.78066 2.93759 -0.000456 -0.000456 0.003388 -P 2.94596 0.01478 0.01329 -0.001476 -0.002094 -0.001173 -P 0.01478 2.94596 0.01329 -0.002094 -0.001476 -0.001173 -P 0.01527 0.01527 2.94917 -0.001599 -0.001599 -0.005041 -P 2.92555 0.00857 5.86017 0.00422 -0.002809 0.000195 -P 0.00857 2.92555 5.86017 -0.002809 0.00422 0.000195 -P 2.9207 5.85425 -0.00501 0.001613 0.000306 0.000599 -P -0.00496 5.85936 2.91344 0.00104 -0.000168 0.002743 -P 5.85425 2.9207 -0.00501 0.000306 0.001613 0.000599 -P 5.85936 -0.00496 2.91344 -0.000168 0.00104 0.002743 -P 2.90885 5.8428 5.84643 -0.003062 -0.0 -0.002776 -P 5.8428 2.90885 5.84643 -0.0 -0.003062 -0.002776 -P 5.84065 5.84065 2.91706 -0.000827 -0.000827 -0.002735 -P 2.93907 2.93907 8.75801 -0.002639 -0.002639 -0.000134 -P 2.91273 8.75469 2.93555 -0.004467 0.000241 -0.000435 -P 8.75469 2.91273 2.93555 0.000241 -0.004467 -0.000435 -P 2.92621 2.92621 2.92553 0.001237 0.001237 -0.001713 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.18710503 stress="4.13457 2.99693 2.16408 2.99693 4.13457 2.16409 2.16408 2.16409 3.90328" pbc="T T T" -In 8.93787 8.93787 9.33234 -0.00185 -0.00185 -0.119344 -In 10.57929 10.57929 10.50508 0.074877 0.074877 0.071791 -In 10.31319 7.20703 7.13627 -0.003519 0.025874 0.059885 -In 7.20703 10.31319 7.13627 0.025874 -0.003519 0.059885 -In 7.13994 7.13994 10.36031 -0.004004 -0.004004 0.011286 -In 1.4914 10.25052 7.32891 -0.022536 -0.010707 0.003572 -In 1.46626 7.34093 10.25489 -0.007687 -0.006561 -0.00381 -In 10.25052 1.4914 7.32891 -0.010707 -0.022536 0.003572 -In 10.23691 7.33236 1.46226 0.001035 0.013631 0.001293 -In 7.34093 1.46626 10.25489 -0.006561 -0.007687 -0.00381 -In 7.33236 10.23691 1.46226 0.013631 0.001035 0.001293 -In 10.2424 10.2424 4.38973 0.00746 0.00746 -0.004616 -In 10.23767 4.38566 10.25762 0.01 0.003288 -0.014376 -In 4.38566 10.23767 10.25762 0.003288 0.01 -0.014376 -In 7.31256 7.31256 4.39682 0.003084 0.003084 -0.018675 -In 7.32592 4.38123 7.29648 -0.006683 -0.017749 0.00178 -In 4.38123 7.32592 7.29648 -0.017749 -0.006683 0.00178 -In 1.54813 1.54813 10.27421 -0.039343 -0.039343 0.012808 -In 1.53074 10.26716 1.53532 -0.067281 0.033985 -0.070194 -In 10.26716 1.53074 1.53532 0.033985 -0.067281 -0.070194 -In 1.47076 7.30451 4.38884 -0.045453 0.003805 0.033948 -In 1.45808 4.40361 7.32833 0.003049 0.004221 0.020224 -In 7.30451 1.47076 4.38884 0.003805 -0.045453 0.033948 -In 4.40361 1.45808 7.32833 0.004221 0.003049 0.020224 -In 7.29678 4.36114 1.49352 0.009186 0.00318 -0.024391 -In 4.36114 7.29678 1.49352 0.00318 0.009186 -0.024391 -In 10.3065 4.30738 4.32023 -0.060387 -0.009261 -0.012583 -In 4.30738 10.3065 4.32023 -0.009261 -0.060387 -0.012583 -In 4.36655 4.36655 10.26896 -0.032867 -0.032867 -0.062809 -In 1.47234 1.47234 4.40464 0.01209 0.01209 -0.011052 -In 1.46903 4.4056 1.47203 0.019565 -0.016027 -0.008598 -In 4.4056 1.46903 1.47203 -0.016027 0.019565 -0.008598 -In 4.38539 4.38539 4.39641 -0.023596 -0.023596 -0.008523 -P 7.83886 7.83886 7.47183 0.010716 0.010716 0.069636 -P 0.12655 0.12655 8.76484 -0.023186 -0.023186 -0.006702 -P 0.09186 8.80603 0.09649 -0.033728 -0.033786 -0.033352 -P 8.80603 0.09186 0.09649 -0.033786 -0.033728 -0.033352 -P 0.03861 8.80513 5.83399 -0.035201 1.1e-5 0.030754 -P 11.69459 5.86948 8.79528 0.005637 0.008927 -0.002417 -P 8.80513 0.03861 5.83399 1.1e-5 -0.035201 0.030754 -P 8.77729 5.80351 0.05096 0.016952 0.037575 -0.023373 -P 5.86948 11.69459 8.79528 0.008927 0.005637 -0.002417 -P 5.80351 8.77729 0.05096 0.037575 0.016952 -0.023373 -P 8.80537 5.71088 5.71732 -0.023062 0.05468 0.046611 -P 5.71088 8.80537 5.71732 0.05468 -0.023062 0.046611 -P 5.77822 5.77822 8.75872 -0.001851 -0.001851 -0.031851 -P 2.93583 8.77956 8.78435 0.001675 0.004795 0.01049 -P 8.77956 2.93583 8.78435 0.004795 0.001675 0.01049 -P 8.77856 8.77856 2.93767 0.002942 0.002942 0.004045 -P 2.94303 0.01014 0.01298 0.012127 0.016922 0.00853 -P 0.01014 2.94303 0.01298 0.016922 0.012127 0.00853 -P 0.0106 0.0106 2.94897 0.017341 0.017341 0.002154 -P 2.92503 0.02064 5.86115 -0.004332 0.008189 0.029902 -P 0.02064 2.92503 5.86115 0.008189 -0.004332 0.029902 -P 2.91839 5.85504 0.00087 -0.009922 0.000482 -0.017356 -P 0.0008 5.86087 2.91837 0.025504 0.02327 -0.040726 -P 5.85504 2.91839 0.00087 0.000482 -0.009922 -0.017356 -P 5.86087 0.0008 2.91837 0.02327 0.025504 -0.040726 -P 2.91646 5.84481 5.85434 0.004908 0.004593 0.008456 -P 5.84481 2.91646 5.85434 0.004593 0.004908 0.008456 -P 5.84295 5.84295 2.93 -0.004284 -0.004284 0.021041 -P 2.94838 2.94838 8.75644 0.013711 0.013711 0.057875 -P 2.91789 8.75364 2.9402 -0.004324 0.04748 0.005163 -P 8.75364 2.91789 2.9402 0.04748 -0.004324 0.005163 -P 2.92706 2.92706 2.92716 0.002418 0.002418 -0.005928 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.18825854 stress="4.12711 2.95125 2.18091 2.95125 4.12711 2.18091 2.18091 2.18091 3.81112" pbc="T T T" -In 8.94187 8.94187 9.3332 -0.086194 -0.086194 -0.184166 -In 10.57958 10.57958 10.5067 0.104054 0.104054 0.070391 -In 10.31388 7.20707 7.13667 -0.019592 0.032466 0.07129 -In 7.20707 10.31388 7.13667 0.032466 -0.019592 0.07129 -In 7.13791 7.13791 10.36211 0.028941 0.028941 -0.018857 -In 1.49077 10.2505 7.32886 -0.017903 -0.013704 0.005296 -In 1.46593 7.34076 10.25519 -0.003757 -0.00587 -0.010578 -In 10.2505 1.49077 7.32886 -0.013704 -0.017903 0.005296 -In 10.23716 7.33247 1.4621 -0.00329 0.015171 0.004617 -In 7.34076 1.46593 10.25519 -0.00587 -0.003757 -0.010578 -In 7.33247 10.23716 1.4621 0.015171 -0.00329 0.004617 -In 10.24272 10.24272 4.39001 0.00448 0.00448 -0.009542 -In 10.2384 4.38607 10.25794 0.002002 -0.001254 -0.02215 -In 4.38607 10.2384 10.25794 -0.001254 0.002002 -0.02215 -In 7.31274 7.31274 4.39711 0.000965 0.000965 -0.027981 -In 7.32598 4.38159 7.2967 -0.008654 -0.027084 -0.000605 -In 4.38159 7.32598 7.2967 -0.027084 -0.008654 -0.000605 -In 1.54708 1.54708 10.27494 -0.031591 -0.031591 0.002504 -In 1.52893 10.26815 1.53342 -0.054011 0.024295 -0.056716 -In 10.26815 1.52893 1.53342 0.024295 -0.054011 -0.056716 -In 1.469 7.30372 4.39033 -0.027292 0.019035 0.01896 -In 1.45767 4.40421 7.32815 0.011988 -0.003773 0.029338 -In 7.30372 1.469 4.39033 0.019035 -0.027292 0.01896 -In 4.40421 1.45767 7.32815 -0.003773 0.011988 0.029338 -In 7.29581 4.36234 1.49199 0.02726 -0.014164 -0.006133 -In 4.36234 7.29581 1.49199 -0.014164 0.02726 -0.006133 -In 10.30569 4.30851 4.32023 -0.051492 -0.017619 -0.005 -In 4.30851 10.30569 4.32023 -0.017619 -0.051492 -0.005 -In 4.36674 4.36674 10.26883 -0.035631 -0.035631 -0.069536 -In 1.47281 1.47281 4.40505 0.008876 0.008876 -0.018006 -In 1.46975 4.40582 1.47223 0.014473 -0.021719 -0.013096 -In 4.40582 1.46975 1.47223 -0.021719 0.014473 -0.013096 -In 4.38505 4.38505 4.39695 -0.023263 -0.023263 -0.017275 -P 7.83695 7.83695 7.46948 0.052342 0.052342 0.13756 -P 0.12642 0.12642 8.76402 -0.028265 -0.028265 0.007824 -P 0.09117 8.80553 0.09575 -0.031167 -0.03454 -0.029459 -P 8.80553 0.09117 0.09575 -0.03454 -0.031167 -0.029459 -P 0.03795 8.80488 5.83474 -0.033062 0.005166 0.026044 -P 11.69464 5.86974 8.79508 0.007094 0.006535 0.000818 -P 8.80488 0.03795 5.83474 0.005166 -0.033062 0.026044 -P 8.77744 5.80444 0.05044 0.019714 0.03183 -0.020689 -P 5.86974 11.69464 8.79508 0.006535 0.007094 0.000818 -P 5.80444 8.77744 0.05044 0.03183 0.019714 -0.020689 -P 8.80437 5.71265 5.71889 -0.010538 0.039592 0.032931 -P 5.71265 8.80437 5.71889 0.039592 -0.010538 0.032931 -P 5.77877 5.77877 8.75781 -0.011932 -0.011932 -0.022943 -P 2.93556 8.77927 8.78412 0.004727 0.009729 0.015979 -P 8.77927 2.93556 8.78412 0.009729 0.004727 0.015979 -P 8.77836 8.77836 2.93761 0.00712 0.00712 0.005239 -P 2.94295 0.01008 0.01279 0.015857 0.02084 0.011969 -P 0.01008 2.94295 0.01279 0.02084 0.015857 0.011969 -P 0.0108 0.0108 2.94855 0.017443 0.017443 0.009198 -P 2.92386 0.02201 5.86265 0.013457 -0.012615 0.011656 -P 0.02201 2.92386 5.86265 -0.012615 0.013457 0.011656 -P 2.91792 5.85503 0.0008 -0.004347 -0.000553 -0.021266 -P 0.00195 5.86168 2.91716 0.012142 0.013632 -0.030759 -P 5.85503 2.91792 0.0008 -0.000553 -0.004347 -0.021266 -P 5.86168 0.00195 2.91716 0.013632 0.012142 -0.030759 -P 2.91618 5.84451 5.85406 0.009079 0.008899 0.01362 -P 5.84451 2.91618 5.85406 0.008899 0.009079 0.01362 -P 5.84287 5.84287 2.92988 -0.004588 -0.004588 0.026656 -P 2.94789 2.94789 8.75705 0.014983 0.014983 0.05572 -P 2.91665 8.75487 2.93989 -0.000481 0.030336 -0.000285 -P 8.75487 2.91665 2.93989 0.030336 -0.000481 -0.000285 -P 2.92684 2.92684 2.92649 0.005421 0.005421 0.001648 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.19550482 stress="4.13902 2.98123 2.36038 2.98123 4.13902 2.36038 2.36038 2.36038 3.95681" pbc="T T T" -In 8.94173 8.94173 9.32442 0.026773 0.026773 -0.047032 -In 10.5854 10.5854 10.5122 0.013076 0.013076 0.018252 -In 10.3136 7.20884 7.14088 -0.009816 0.019496 0.056132 -In 7.20884 10.3136 7.14088 0.019496 -0.009816 0.056132 -In 7.13719 7.13719 10.3631 0.028176 0.028176 -0.03701 -In 1.48914 10.24975 7.32907 -0.004116 -0.013399 0.004955 -In 1.46537 7.34025 10.25496 0.004551 -0.004435 -0.015214 -In 10.24975 1.48914 7.32907 -0.013399 -0.004116 0.004955 -In 10.23727 7.33339 1.46216 -0.009151 0.011132 0.008929 -In 7.34025 1.46537 10.25496 -0.004435 0.004551 -0.015214 -In 7.33339 10.23727 1.46216 0.011132 -0.009151 0.008929 -In 10.24331 10.24331 4.38981 0.003709 0.003709 -0.01227 -In 10.23931 4.38647 10.25713 -0.000264 -0.001737 -0.016333 -In 4.38647 10.23931 10.25713 -0.001737 -0.000264 -0.016333 -In 7.31298 7.31298 4.39595 -0.00487 -0.00487 -0.024904 -In 7.32559 4.38054 7.29692 -0.00475 -0.023048 -0.001993 -In 4.38054 7.32559 7.29692 -0.023048 -0.00475 -0.001993 -In 1.54425 1.54425 10.27588 -0.014098 -0.014098 -0.009097 -In 1.52409 10.27054 1.52832 -0.023113 -0.004558 -0.028317 -In 10.27054 1.52409 1.52832 -0.004558 -0.023113 -0.028317 -In 1.46562 7.30385 4.39296 0.000647 0.029666 -0.003147 -In 1.45785 4.40468 7.32951 0.021339 -0.011621 0.027208 -In 7.30385 1.46562 4.39296 0.029666 0.000647 -0.003147 -In 4.40468 1.45785 7.32951 -0.011621 0.021339 0.027208 -In 7.29618 4.36292 1.48998 0.035912 -0.02106 0.010928 -In 4.36292 7.29618 1.48998 -0.02106 0.035912 0.010928 -In 10.30207 4.30882 4.31996 -0.018957 0.00544 0.01153 -In 4.30882 10.30207 4.31996 0.00544 -0.018957 0.01153 -In 4.36506 4.36506 10.26501 -0.009226 -0.009226 -0.035248 -In 1.47381 1.47381 4.40456 0.007027 0.007027 -0.002707 -In 1.47131 4.40492 1.47177 0.011367 -0.009482 -0.011998 -In 4.40492 1.47131 1.47177 -0.009482 0.011367 -0.011998 -In 4.38345 4.38345 4.39663 -0.011417 -0.011417 -0.010346 -P 7.8376 7.8376 7.47417 -0.008066 -0.008066 0.072502 -P 0.12478 0.12478 8.76354 -0.015187 -0.015187 0.004233 -P 0.08876 8.80317 0.09337 -0.016842 -0.019417 -0.019039 -P 8.80317 0.08876 0.09337 -0.019417 -0.016842 -0.019039 -P 0.03547 8.80489 5.83693 -0.029183 0.010367 0.018915 -P 11.69507 5.87036 8.79489 0.007004 0.001264 0.005988 -P 8.80489 0.03547 5.83693 0.010367 -0.029183 0.018915 -P 8.77864 5.80716 0.04878 0.017778 0.014801 -0.014247 -P 5.87036 11.69507 8.79489 0.001264 0.007004 0.005988 -P 5.80716 8.77864 0.04878 0.014801 0.017778 -0.014247 -P 8.80271 5.7167 5.72236 0.007856 0.021367 0.017054 -P 5.7167 8.80271 5.72236 0.021367 0.007856 0.017054 -P 5.77875 5.77875 8.75558 -0.012132 -0.012132 -0.002518 -P 2.9355 8.77947 8.7847 0.000442 0.010479 0.013871 -P 8.77947 2.9355 8.7847 0.010479 0.000442 0.013871 -P 8.77852 8.77852 2.93781 0.011911 0.011911 0.003694 -P 2.94371 0.01111 0.01321 0.01101 0.012296 0.000992 -P 0.01111 2.94371 0.01321 0.012296 0.01101 0.000992 -P 0.01194 0.01194 2.94857 0.008418 0.008418 0.011377 -P 2.92329 0.02286 5.86493 0.02577 -0.028948 -0.010625 -P 0.02286 2.92329 5.86493 -0.028948 0.02577 -0.010625 -P 2.91718 5.85498 -0.0004 0.011683 -0.00564 -0.022883 -P 0.00386 5.86329 2.9142 -0.010438 -0.011469 -0.002211 -P 5.85498 2.91718 -0.0004 -0.00564 0.011683 -0.022883 -P 5.86329 0.00386 2.9142 -0.011469 -0.010438 -0.002211 -P 2.91634 5.84465 5.85448 -0.000353 0.005105 0.008369 -P 5.84465 2.91634 5.85448 0.005105 -0.000353 0.008369 -P 5.84254 5.84254 2.93115 -0.006321 -0.006321 0.008142 -P 2.94814 2.94814 8.76066 -0.014969 -0.014969 0.021929 -P 2.91525 8.75783 2.93953 -0.024724 0.003199 -0.02054 -P 8.75783 2.91525 2.93953 0.003199 -0.024724 -0.02054 -P 2.92687 2.92687 2.92585 0.003748 0.003748 0.004359 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.19674674 stress="4.1545 3.00058 2.46351 3.00058 4.1545 2.46351 2.46351 2.46351 4.04509" pbc="T T T" -In 8.94165 8.94165 9.31943 0.090048 0.090048 0.031398 -In 10.5887 10.5887 10.51533 -0.036437 -0.036437 -0.010285 -In 10.31344 7.20984 7.14327 -0.004337 0.012059 0.047476 -In 7.20984 10.31344 7.14327 0.012059 -0.004337 0.047476 -In 7.13678 7.13678 10.36366 0.027842 0.027842 -0.047472 -In 1.48821 10.24932 7.3292 0.003817 -0.013215 0.004795 -In 1.46505 7.33997 10.25484 0.009299 -0.00363 -0.017892 -In 10.24932 1.48821 7.3292 -0.013215 0.003817 0.004795 -In 10.23733 7.33392 1.4622 -0.012504 0.008895 0.01146 -In 7.33997 1.46505 10.25484 -0.00363 0.009299 -0.017892 -In 7.33392 10.23733 1.4622 0.008895 -0.012504 0.01146 -In 10.24365 10.24365 4.3897 0.003201 0.003201 -0.01384 -In 10.23982 4.38669 10.25666 -0.001649 -0.002086 -0.013136 -In 4.38669 10.23982 10.25666 -0.002086 -0.001649 -0.013136 -In 7.31311 7.31311 4.39529 -0.008162 -0.008162 -0.023177 -In 7.32538 4.37995 7.29705 -0.00252 -0.020822 -0.002828 -In 4.37995 7.32538 7.29705 -0.020822 -0.00252 -0.002828 -In 1.54264 1.54264 10.27641 -0.004041 -0.004041 -0.01573 -In 1.52134 10.2719 1.52543 -0.005568 -0.020815 -0.012197 -In 10.2719 1.52134 1.52543 -0.020815 -0.005568 -0.012197 -In 1.46369 7.30393 4.39446 0.016524 0.035618 -0.015724 -In 1.45795 4.40494 7.33028 0.0267 -0.016142 0.026108 -In 7.30393 1.46369 4.39446 0.035618 0.016524 -0.015724 -In 4.40494 1.45795 7.33028 -0.016142 0.0267 0.026108 -In 7.29639 4.36324 1.48884 0.040958 -0.025085 0.020674 -In 4.36324 7.29639 1.48884 -0.025085 0.040958 0.020674 -In 10.30002 4.309 4.31981 -0.000613 0.018329 0.021004 -In 4.309 10.30002 4.31981 0.018329 -0.000613 0.021004 -In 4.3641 4.3641 10.26284 0.006059 0.006059 -0.015509 -In 1.47437 1.47437 4.40427 0.005949 0.005949 0.005933 -In 1.4722 4.4044 1.4715 0.009509 -0.002589 -0.011435 -In 4.4044 1.4722 1.4715 -0.002589 0.009509 -0.011435 -In 4.38254 4.38254 4.39645 -0.004661 -0.004661 -0.00647 -P 7.83797 7.83797 7.47683 -0.043503 -0.043503 0.034245 -P 0.12385 0.12385 8.76327 -0.00783 -0.00783 0.00218 -P 0.08739 8.80182 0.09202 -0.008846 -0.010786 -0.013276 -P 8.80182 0.08739 0.09202 -0.010786 -0.008846 -0.013276 -P 0.03406 8.80489 5.83818 -0.026991 0.013343 0.014837 -P 11.69531 5.87072 8.79479 0.006977 -0.001752 0.00893 -P 8.80489 0.03406 5.83818 0.013343 -0.026991 0.014837 -P 8.77933 5.80871 0.04783 0.016735 0.00512 -0.010591 -P 5.87072 11.69531 8.79479 -0.001752 0.006977 0.00893 -P 5.80871 8.77933 0.04783 0.00512 0.016735 -0.010591 -P 8.80176 5.719 5.72433 0.018196 0.011034 0.008122 -P 5.719 8.80176 5.72433 0.011034 0.018196 0.008122 -P 5.77873 5.77873 8.75432 -0.012253 -0.012253 0.009087 -P 2.93546 8.77958 8.78504 -0.001981 0.010915 0.012701 -P 8.77958 2.93546 8.78504 0.010915 -0.001981 0.012701 -P 8.77861 8.77861 2.93793 0.014646 0.014646 0.00282 -P 2.94414 0.0117 0.01345 0.00825 0.007429 -0.005204 -P 0.0117 2.94414 0.01345 0.007429 0.00825 -0.005204 -P 0.01259 0.01259 2.94858 0.003306 0.003306 0.01263 -P 2.92296 0.02334 5.86623 0.03262 -0.038132 -0.023147 -P 0.02334 2.92296 5.86623 -0.038132 0.03262 -0.023147 -P 2.91675 5.85495 -0.00108 0.020771 -0.008524 -0.023795 -P 0.00495 5.86421 2.91252 -0.023071 -0.025478 0.013832 -P 5.85495 2.91675 -0.00108 -0.008524 0.020771 -0.023795 -P 5.86421 0.00495 2.91252 -0.025478 -0.023071 0.013832 -P 2.91643 5.84473 5.85472 -0.005707 0.00296 0.005388 -P 5.84473 2.91643 5.85472 0.00296 -0.005707 0.005388 -P 5.84235 5.84235 2.93188 -0.007294 -0.007294 -0.002314 -P 2.94828 2.94828 8.76271 -0.032272 -0.032272 0.002449 -P 2.91446 8.75951 2.93932 -0.038397 -0.012219 -0.032038 -P 8.75951 2.91446 2.93932 -0.012219 -0.038397 -0.032038 -P 2.9269 2.9269 2.92548 0.002803 0.002803 0.005924 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20079931 stress="4.16812 3.02967 2.49205 3.02967 4.16812 2.49205 2.49205 2.49205 4.00513" pbc="T T T" -In 8.94689 8.94689 9.31725 0.050449 0.050449 0.012887 -In 10.58922 10.58922 10.51725 -0.016459 -0.016459 -0.003934 -In 10.31305 7.21136 7.14799 -0.006119 0.007001 0.032962 -In 7.21136 10.31305 7.14799 0.007001 -0.006119 0.032962 -In 7.13809 7.13809 10.36132 0.032742 0.032742 -0.052232 -In 1.48769 10.2482 7.32958 0.007717 -0.002458 -0.001193 -In 1.46534 7.33952 10.25368 0.011654 -0.005352 -0.008571 -In 10.2482 1.48769 7.32958 -0.002458 0.007717 -0.001193 -In 10.23664 7.33486 1.4629 -0.005579 -0.002416 0.010457 -In 7.33952 1.46534 10.25368 -0.005352 0.011654 -0.008571 -In 7.33486 10.23664 1.4629 -0.002416 -0.005579 0.010457 -In 10.24411 10.24411 4.3888 0.0063 0.0063 -0.006828 -In 10.24014 4.38674 10.25551 0.003894 0.000834 -8.8e-5 -In 4.38674 10.24014 10.25551 0.000834 0.003894 -8.8e-5 -In 7.31274 7.31274 4.3934 -0.007796 -0.007796 -0.012691 -In 7.32505 4.37825 7.29698 0.002563 -0.009414 -0.002304 -In 4.37825 7.32505 7.29698 -0.009414 0.002563 -0.002304 -In 1.54111 1.54111 10.27592 -0.007758 -0.007758 -0.003895 -In 1.51879 10.27176 1.52237 -0.000649 -0.011823 -0.00769 -In 10.27176 1.51879 1.52237 -0.011823 -0.000649 -0.00769 -In 1.46311 7.30608 4.39475 0.004053 0.019761 -0.012098 -In 1.4596 4.40421 7.33244 0.010862 -0.013695 0.007258 -In 7.30608 1.46311 4.39475 0.019761 0.004053 -0.012098 -In 4.40421 1.4596 7.33244 -0.013695 0.010862 0.007258 -In 7.29897 4.36203 1.48913 0.02426 -0.010858 0.007392 -In 4.36203 7.29897 1.48913 -0.010858 0.02426 0.007392 -In 10.29833 4.31022 4.32093 -0.007904 0.014616 0.003866 -In 4.31022 10.29833 4.32093 0.014616 -0.007904 0.003866 -In 4.36369 4.36369 10.26017 0.006978 0.006978 -0.001934 -In 1.47518 1.47518 4.40439 0.003059 0.003059 0.022205 -In 1.47347 4.40384 1.47061 0.005583 0.010705 -0.007021 -In 4.40384 1.47347 1.47061 0.010705 0.005583 -0.007021 -In 4.38153 4.38153 4.39593 0.004409 0.004409 0.00612 -P 7.83571 7.83571 7.48099 -0.038231 -0.038231 0.050014 -P 0.12263 0.12263 8.76317 -0.003825 -0.003825 0.00117 -P 0.08576 8.8001 0.09015 -8.9e-5 -0.007657 -0.006293 -P 8.8001 0.08576 0.09015 -0.007657 -8.9e-5 -0.006293 -P 0.03133 8.80567 5.84006 -0.015229 0.005148 0.006534 -P 11.69592 5.8709 8.79523 0.009642 -0.008999 0.0064 -P 8.80567 0.03133 5.84006 0.005148 -0.015229 0.006534 -P 8.78086 5.81025 0.04644 0.003477 -0.002003 -0.006226 -P 5.8709 11.69592 8.79523 -0.008999 0.009642 0.0064 -P 5.81025 8.78086 0.04644 -0.002003 0.003477 -0.006226 -P 8.80207 5.7215 5.7264 0.010142 0.008906 0.008364 -P 5.7215 8.80207 5.7264 0.008906 0.010142 0.008364 -P 5.778 5.778 8.75384 -0.004251 -0.004251 0.004441 -P 2.93532 8.78032 8.78605 -0.001507 0.004651 0.003305 -P 8.78032 2.93532 8.78605 0.004651 -0.001507 0.003305 -P 8.77954 8.77954 2.93819 0.008137 0.008137 0.004723 -P 2.94498 0.01261 0.01334 -0.002028 -0.002305 -0.010019 -P 0.01261 2.94498 0.01334 -0.002305 -0.002028 -0.010019 -P 0.01331 0.01331 2.94933 0.000256 0.000256 -0.000458 -P 2.92462 0.02149 5.86591 0.019447 -0.020683 -0.011224 -P 0.02149 2.92462 5.86591 -0.020683 0.019447 -0.011224 -P 2.91763 5.85442 -0.00303 0.021267 -0.00097 -0.011279 -P 0.00446 5.86345 2.91197 -0.015622 -0.018604 0.017979 -P 5.85442 2.91763 -0.00303 -0.00097 0.021267 -0.011279 -P 5.86345 0.00446 2.91197 -0.018604 -0.015622 0.017979 -P 2.91617 5.84496 5.85523 -0.01282 -0.000573 -0.004288 -P 5.84496 2.91617 5.85523 -0.000573 -0.01282 -0.004288 -P 5.84177 5.84177 2.93232 -0.006573 -0.006573 -0.020214 -P 2.9465 2.9465 8.76451 -0.026496 -0.026496 -0.00589 -P 2.91156 8.76015 2.93727 -0.023095 0.001246 -0.01376 -P 8.76015 2.91156 2.93727 0.001246 -0.023095 -0.01376 -P 2.92708 2.92708 2.92553 8.2e-5 8.2e-5 0.001593 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-309.20347245 stress="4.19612 3.07535 2.53626 3.07535 4.19612 2.53626 2.53626 2.53626 3.94968" pbc="T T T" -In 8.95495 8.95495 9.31389 -0.010683 -0.010683 -0.016422 -In 10.59003 10.59003 10.52021 0.014637 0.014637 0.006594 -In 10.31246 7.2137 7.15526 -0.009119 -0.000859 0.01059 -In 7.2137 10.31246 7.15526 -0.000859 -0.009119 0.01059 -In 7.14011 7.14011 10.35772 0.039774 0.039774 -0.059089 -In 1.48688 10.24647 7.33017 0.013758 0.01396 -0.010393 -In 1.46578 7.33884 10.2519 0.015394 -0.007982 0.005729 -In 10.24647 1.48688 7.33017 0.01396 0.013758 -0.010393 -In 10.23559 7.33632 1.46398 0.005071 -0.019761 0.008923 -In 7.33884 1.46578 10.2519 -0.007982 0.015394 0.005729 -In 7.33632 10.23559 1.46398 -0.019761 0.005071 0.008923 -In 10.24482 10.24482 4.3874 0.011159 0.011159 0.003946 -In 10.24063 4.38683 10.25375 0.012478 0.005392 0.01997 -In 4.38683 10.24063 10.25375 0.005392 0.012478 0.01997 -In 7.31217 7.31217 4.39048 -0.007113 -0.007113 0.003628 -In 7.32455 4.37563 7.29688 0.010556 0.008261 -0.001395 -In 4.37563 7.32455 7.29688 0.008261 0.010556 -0.001395 -In 1.53874 1.53874 10.27516 -0.013591 -0.013591 0.014375 -In 1.51486 10.27156 1.51767 0.007027 0.00202 -0.000665 -In 10.27156 1.51486 1.51767 0.00202 0.007027 -0.000665 -In 1.46222 7.3094 4.39518 -0.015019 -0.004615 -0.006492 -In 1.46215 4.40307 7.33576 -0.013472 -0.00967 -0.021564 -In 7.3094 1.46222 4.39518 -0.004615 -0.015019 -0.006492 -In 4.40307 1.46215 7.33576 -0.00967 -0.013472 -0.021564 -In 7.30295 4.36016 1.48959 -0.001332 0.010885 -0.013087 -In 4.36016 7.30295 1.48959 0.010885 -0.001332 -0.013087 -In 10.29572 4.3121 4.32265 -0.018955 0.009124 -0.022333 -In 4.3121 10.29572 4.32265 0.009124 -0.018955 -0.022333 -In 4.36305 4.36305 10.25607 0.00826 0.00826 0.018831 -In 1.47642 1.47642 4.40458 -0.001361 -0.001361 0.04704 -In 1.47544 4.40297 1.46925 -0.000338 0.03117 -0.000286 -In 4.40297 1.47544 1.46925 0.03117 -0.000338 -0.000286 -In 4.37997 4.37997 4.39511 0.018423 0.018423 0.025529 -P 7.83223 7.83223 7.4874 -0.029584 -0.029584 0.07433 -P 0.12077 0.12077 8.76303 0.002342 0.002342 -0.000397 -P 0.08326 8.79745 0.08727 0.013317 -0.003003 0.004361 -P 8.79745 0.08326 0.08727 -0.003003 0.013317 0.004361 -P 0.02714 8.80688 5.84295 0.002845 -0.007359 -0.006243 -P 11.69685 5.87119 8.79592 0.013769 -0.020244 0.002431 -P 8.80688 0.02714 5.84295 -0.007359 0.002845 -0.006243 -P 8.78323 5.81264 0.04431 -0.016817 -0.012913 0.000405 -P 5.87119 11.69685 8.79592 -0.020244 0.013769 0.002431 -P 5.81264 8.78323 0.04431 -0.012913 -0.016817 0.000405 -P 8.80255 5.72536 5.72959 -0.002281 0.005521 0.008666 -P 5.72536 8.80255 5.72959 0.005521 -0.002281 0.008666 -P 5.77687 5.77687 8.7531 0.00802 0.00802 -0.002763 -P 2.9351 8.78145 8.78762 -0.00084 -0.005004 -0.011177 -P 8.78145 2.9351 8.78762 -0.005004 -0.00084 -0.011177 -P 8.78098 8.78098 2.93859 -0.001907 -0.001907 0.007655 -P 2.94626 0.01401 0.01317 -0.017959 -0.017346 -0.017501 -P 0.01401 2.94626 0.01317 -0.017346 -0.017959 -0.017501 -P 0.01442 0.01442 2.95049 -0.004476 -0.004476 -0.020746 -P 2.92717 0.01863 5.86542 -0.000872 0.00616 0.007175 -P 0.01863 2.92717 5.86542 0.00616 -0.000872 0.007175 -P 2.91899 5.85362 -0.00604 0.021941 0.010645 0.007937 -P 0.00372 5.86228 2.91114 -0.004353 -0.008061 0.024279 -P 5.85362 2.91899 -0.00604 0.010645 0.021941 0.007937 -P 5.86228 0.00372 2.91114 -0.008061 -0.004353 0.024279 -P 2.91577 5.84533 5.85601 -0.023778 -0.006117 -0.019152 -P 5.84533 2.91577 5.85601 -0.006117 -0.023778 -0.019152 -P 5.84088 5.84088 2.93301 -0.005451 -0.005451 -0.047486 -P 2.94375 2.94375 8.76728 -0.017545 -0.017545 -0.018664 -P 2.90709 8.76114 2.93412 0.000285 0.021747 0.01422 -P 8.76114 2.90709 2.93412 0.021747 0.000285 0.01422 -P 2.92736 2.92736 2.92561 -0.004157 -0.004157 -0.005157 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz deleted file mode 100644 index 03492a0ba6..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_iP.xyz +++ /dev/null @@ -1,22579 +0,0 @@ -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.10641562 stress="-0.86305 4.54098 0.94708 4.54098 -0.86305 0.94708 0.94708 0.94708 3.50079" pbc="T T T" -In 8.78064 8.78064 8.25678 -0.002027 -0.002027 -0.078484 -In 0.06159 0.06159 8.71056 0.00186 0.00186 0.017842 -In 0.07655 8.79661 0.05676 -0.010402 0.021001 0.016325 -In 8.79661 0.07655 0.05676 0.021001 -0.010402 0.016325 -In 0.06141 8.80402 5.74079 0.010173 -0.022548 0.021531 -In 11.67542 5.88586 8.79848 0.014811 -0.015583 -0.030272 -In 8.80402 0.06141 5.74079 -0.022548 0.010173 0.021531 -In 8.76466 5.77721 0.05676 -0.00647 0.033943 -0.007273 -In 5.88586 11.67542 8.79848 -0.015583 0.014811 -0.030272 -In 5.77721 8.76466 0.05676 0.033943 -0.00647 -0.007273 -In 8.75725 5.79235 5.74079 0.019805 0.028086 0.053691 -In 5.79235 8.75725 5.74079 0.028086 0.019805 0.053691 -In 5.79217 5.79217 8.71056 0.033959 0.033959 0.024333 -In 2.93078 8.7864 8.76226 -0.041467 -0.032721 -0.047399 -In 8.7864 2.93078 8.76226 -0.032721 -0.041467 -0.047399 -In 8.78064 8.78064 2.90532 0.007543 0.007543 -0.201952 -In 2.92869 0.00312 11.70069 0.01641 -0.007499 -0.018509 -In 0.00312 2.92869 11.70069 -0.007499 0.01641 -0.018509 -In 0.01345 0.01345 2.9385 0.072415 0.072415 -0.292423 -In 2.94327 0.01059 5.82643 -0.052905 0.079475 0.104216 -In 0.01059 2.94327 5.82643 0.079475 -0.052905 0.104216 -In 2.91835 5.85526 11.69579 -0.037121 -0.013591 0.027692 -In 11.70093 5.86035 2.93456 0.028909 0.027869 -0.224414 -In 5.85526 2.91835 11.69579 -0.013591 -0.037121 0.027692 -In 5.86035 11.70093 2.93456 0.027869 0.028909 -0.224414 -In 2.92395 5.84953 5.85033 -0.121106 -0.107462 -0.128667 -In 5.84953 2.92395 5.85033 -0.107462 -0.121106 -0.128667 -In 5.84031 5.84031 2.9385 -0.075681 -0.075681 -0.270564 -In 2.94948 2.94948 8.77047 -0.239665 -0.239665 -0.269822 -In 2.96595 8.78023 2.95569 -0.406084 -0.026499 -0.266844 -In 8.78023 2.96595 2.95569 -0.026499 -0.406084 -0.266844 -In 2.93345 2.93345 2.91103 -0.053664 -0.053664 -0.151674 -P 8.78064 8.78064 10.63344 0.003739 0.003739 0.050434 -P 10.46144 10.46144 10.41056 -0.024894 -0.024894 -0.000351 -P 10.32598 7.23529 7.10914 -0.025355 0.014085 0.026603 -P 7.23529 10.32598 7.10914 0.014085 -0.025355 0.026603 -P 7.09983 7.09983 10.41056 0.014521 0.014521 -0.005311 -P 1.47777 10.24178 7.2739 -0.000909 0.00038 -0.003529 -P 1.4621 7.33549 10.23208 0.022465 -0.01142 -0.007777 -P 10.24178 1.47777 7.2739 0.00038 -0.000909 -0.003529 -P 10.25314 7.30814 1.45513 -0.01014 -0.005111 -0.013623 -P 7.33549 1.4621 10.23208 -0.01142 0.022465 -0.007777 -P 7.30814 10.25314 1.45513 -0.005111 -0.01014 -0.013623 -P 10.2546 10.2546 4.32877 -0.090846 -0.090846 0.21084 -P 10.22578 4.39166 10.23208 0.0668 -0.004612 0.05614 -P 4.39166 10.22578 10.23208 -0.004612 0.0668 0.05614 -P 7.30668 7.30668 4.32877 0.085316 0.085316 0.19848 -P 7.3195 4.37599 7.2739 0.08308 0.084859 0.086255 -P 4.37599 7.3195 7.2739 0.084859 0.08308 0.086255 -P 1.49277 1.49277 10.23113 -0.042632 -0.042632 -0.004919 -P 1.52261 10.26243 1.52144 -0.030166 -0.009874 -0.058582 -P 10.26243 1.52261 1.52144 -0.009874 -0.030166 -0.058582 -P 1.50358 7.30225 4.33204 -0.066587 -0.055033 0.300376 -P 1.43986 4.4139 7.32257 0.071554 -0.058896 0.001528 -P 7.30225 1.50358 4.33204 -0.055033 -0.066587 0.300376 -P 4.4139 1.43986 7.32257 -0.058896 0.071554 0.001528 -P 7.29885 4.33115 1.52144 -0.170279 0.209615 -0.231824 -P 4.33115 7.29885 1.52144 0.209615 -0.170279 -0.231824 -P 10.25903 4.35018 4.33204 0.182141 0.31822 0.404172 -P 4.35018 10.25903 4.33204 0.31822 0.182141 0.404172 -P 4.36099 4.36099 10.23113 0.247448 0.247448 0.205813 -P 1.47103 1.47103 4.36986 0.089816 0.089816 0.177462 -P 1.45609 4.39767 1.45765 0.026112 -0.011191 -0.015998 -P 4.39767 1.45609 1.45765 -0.011191 0.026112 -0.015998 -P 4.38272 4.38272 4.36986 -0.02597 -0.02597 0.30266 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21749882 stress="-1.091 2.08239 -0.01731 2.08239 -1.091 -0.01731 -0.01731 -0.01731 3.16549" pbc="T T T" -In 8.78304 8.78304 8.26406 -0.000556 -0.000556 0.020809 -In 0.05489 0.05489 8.71351 0.000523 0.000523 -0.012281 -In 0.07095 8.79328 0.03938 -0.001147 -0.00523 0.003945 -In 8.79328 0.07095 0.03938 -0.00523 -0.001147 0.003945 -In 0.0507 8.80712 5.7591 -0.005224 0.001916 -0.000853 -In 11.68538 5.87758 8.79616 0.004784 -0.007728 0.001344 -In 8.80712 0.0507 5.7591 0.001916 -0.005224 -0.000853 -In 8.77067 5.78505 0.03915 0.004055 0.000622 0.001001 -In 5.87758 11.68538 8.79616 -0.007728 0.004784 0.001344 -In 5.78505 8.77067 0.03915 0.000622 0.004055 0.001001 -In 8.75622 5.80637 5.76089 0.002351 0.008018 -0.00569 -In 5.80637 8.75622 5.76089 0.008018 0.002351 -0.00569 -In 5.80161 5.80161 8.71328 0.002089 0.002089 -0.001503 -In 2.92733 8.78279 8.75851 0.002062 0.004322 -0.002272 -In 8.78279 2.92733 8.75851 0.004322 0.002062 -0.002272 -In 8.78162 8.78162 2.88267 -0.001195 -0.001195 -0.001522 -In 2.9334 0.00493 11.69022 0.006375 -0.000869 0.015154 -In 0.00493 2.9334 11.69022 -0.000869 0.006375 0.015154 -In 0.0251 0.0251 2.91322 0.001677 0.001677 0.004499 -In 2.94186 0.01817 5.84874 -0.004661 -0.001347 -0.004311 -In 0.01817 2.94186 5.84874 -0.001347 -0.004661 -0.004311 -In 2.91898 5.85152 11.68882 -0.000709 0.001624 0.016484 -In 11.70501 5.8615 2.91163 0.003292 -0.001612 0.000364 -In 5.85152 2.91898 11.68882 0.001624 -0.000709 0.016484 -In 5.8615 11.70501 2.91163 -0.001612 0.003292 0.000364 -In 2.91356 5.83946 5.85087 0.005961 0.001417 -0.001467 -In 5.83946 2.91356 5.85087 0.001417 0.005961 -0.001467 -In 5.82936 5.82936 2.91379 0.001775 0.001775 0.002403 -In 2.92913 2.92913 8.76752 -0.000372 -0.000372 0.01663 -In 2.93193 8.78304 2.94354 -0.007975 0.000227 0.002038 -In 8.78304 2.93193 2.94354 0.000227 -0.007975 0.002038 -In 2.92904 2.92904 2.90354 0.000985 0.000985 0.004733 -P 8.78284 8.78284 10.6458 -0.000863 -0.000863 0.023751 -P 10.45358 10.45358 10.39926 0.005795 0.005795 -0.005959 -P 10.32663 7.23815 7.13206 -0.008398 0.006791 -0.004162 -P 7.23815 10.32663 7.13206 0.006791 -0.008398 -0.004162 -P 7.11209 7.11209 10.39817 -0.007252 -0.007252 -0.008284 -P 1.47459 10.24353 7.28218 0.000467 -0.00864 -0.012498 -P 1.46515 7.33107 10.22805 0.008115 -0.004789 0.000443 -P 10.24353 1.47459 7.28218 -0.00864 0.000467 -0.012498 -P 10.25515 7.30883 1.44193 0.001502 -0.003666 -0.006171 -P 7.33107 1.46515 10.22805 -0.004789 0.008115 0.000443 -P 7.30883 10.25515 1.44193 -0.003666 0.001502 -0.006171 -P 10.25162 10.25162 4.33831 0.003434 0.003434 -0.00421 -P 10.23429 4.38905 10.22964 -0.002626 -0.003772 -0.001649 -P 4.38905 10.23429 10.22964 -0.003772 -0.002626 -0.001649 -P 7.31124 7.31124 4.3385 -0.003587 -0.003587 -0.007381 -P 7.32237 4.38175 7.28425 -0.002995 -0.005203 -0.017085 -P 4.38175 7.32237 7.28425 -0.005203 -0.002995 -0.017085 -P 1.48004 1.48004 10.23229 -0.000372 -0.000372 0.010808 -P 1.51363 10.26492 1.49568 0.00428 -0.005063 0.000707 -P 10.26492 1.51363 1.49568 -0.005063 0.00428 0.000707 -P 1.48673 7.29723 4.36548 -0.005077 -0.002407 0.004054 -P 1.45116 4.40383 7.3338 0.003575 0.005833 -0.013466 -P 7.29723 1.48673 4.36548 -0.002407 -0.005077 0.004054 -P 4.40383 1.45116 7.3338 0.005833 0.003575 -0.013466 -P 7.29709 4.34214 1.49377 0.005385 0.002722 0.002693 -P 4.34214 7.29709 1.49377 0.002722 0.005385 0.002693 -P 10.26942 4.37377 4.36666 -0.001098 0.002658 0.005235 -P 4.37377 10.26942 4.36666 0.002658 -0.001098 0.005235 -P 4.37711 4.37711 10.2343 -0.000144 -0.000144 0.001616 -P 1.47914 1.47914 4.3901 -0.006679 -0.006679 0.002433 -P 1.4624 4.39311 1.44894 -0.00167 0.002646 -0.004323 -P 4.39311 1.4624 1.44894 0.002646 -0.00167 -0.004323 -P 4.37715 4.37715 4.39409 0.00565 0.00565 -0.005574 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21767879 stress="-1.09065 2.05739 -0.0176 2.05739 -1.09065 -0.0176 -0.0176 -0.0176 3.12124" pbc="T T T" -In 8.78317 8.78317 8.26441 -0.000835 -0.000835 0.041323 -In 0.05489 0.05489 8.71305 -2.9e-5 -2.9e-5 -0.011601 -In 0.07123 8.7931 0.03872 -0.003831 -0.005738 0.004184 -In 8.7931 0.07123 0.03872 -0.005738 -0.003831 0.004184 -In 0.05026 8.80723 5.75952 -0.005594 0.002799 -0.002872 -In 11.686 5.87717 8.79603 0.003409 -0.007983 0.004012 -In 8.80723 0.05026 5.75952 0.002799 -0.005594 -0.002872 -In 8.7707 5.78481 0.03869 0.005653 0.002584 0.000557 -In 5.87717 11.686 8.79603 -0.007983 0.003409 0.004012 -In 5.78481 8.7707 0.03869 0.002584 0.005653 0.000557 -In 8.75611 5.80676 5.76116 0.003808 0.00811 -0.007799 -In 5.80676 8.75611 5.76116 0.00811 0.003808 -0.007799 -In 5.80158 5.80158 8.71271 0.002689 0.002689 0.001882 -In 2.92729 8.78252 8.75818 0.002686 0.006448 -1.0e-6 -In 8.78252 2.92729 8.75818 0.006448 0.002686 -1.0e-6 -In 8.78159 8.78159 2.88229 -0.000946 -0.000946 -0.000241 -In 2.93338 0.00466 11.69013 0.007944 0.001384 0.017004 -In 0.00466 2.93338 11.69013 0.001384 0.007944 0.017004 -In 0.02545 0.02545 2.91243 0.001091 0.001091 0.009215 -In 2.94211 0.01795 5.84917 -0.006064 -0.001097 -0.007586 -In 0.01795 2.94211 5.84917 -0.001097 -0.006064 -0.007586 -In 2.91959 5.85191 11.6889 -0.002988 -0.001414 0.017124 -In 11.70502 5.86139 2.91181 0.002732 -0.002461 -0.00079 -In 5.85191 2.91959 11.6889 -0.001414 -0.002988 0.017124 -In 5.86139 11.70502 2.91181 -0.002461 0.002732 -0.00079 -In 2.91328 5.83965 5.85098 0.008596 0.000298 -0.002369 -In 5.83965 2.91328 5.85098 0.000298 0.008596 -0.002369 -In 5.82925 5.82925 2.91269 0.001704 0.001704 0.007367 -In 2.92886 2.92886 8.76809 -0.00071 -0.00071 0.0209 -In 2.93163 8.78317 2.94389 -0.010186 0.000535 0.00133 -In 8.78317 2.93163 2.94389 0.000535 -0.010186 0.00133 -In 2.92882 2.92882 2.90375 0.002037 0.002037 0.004941 -P 8.783 8.783 10.64799 -0.001369 -0.001369 0.004282 -P 10.45329 10.45329 10.39846 0.006676 0.006676 -0.004319 -P 10.3266 7.23819 7.13286 -0.007621 0.005766 -0.006423 -P 7.23819 10.3266 7.13286 0.005766 -0.007621 -0.006423 -P 7.11253 7.11253 10.39744 -0.009062 -0.009062 -0.007861 -P 1.47467 10.2435 7.28223 -0.000401 -0.009875 -0.012793 -P 1.4657 7.33076 10.22796 0.005968 -0.004442 -0.001008 -P 10.2435 1.47467 7.28223 -0.009875 -0.000401 -0.012793 -P 10.25535 7.30863 1.44179 0.00113 -0.003389 -0.007202 -P 7.33076 1.4657 10.22796 -0.004442 0.005968 -0.001008 -P 7.30863 10.25535 1.44179 -0.003389 0.00113 -0.007202 -P 10.25184 10.25184 4.33788 0.002738 0.002738 -0.003428 -P 10.23446 4.3887 10.22942 -0.003648 -0.001824 -0.003619 -P 4.3887 10.23446 10.22942 -0.001824 -0.003648 -0.003619 -P 7.31107 7.31107 4.3383 -0.002938 -0.002938 -0.008887 -P 7.3226 4.38195 7.28426 -0.005227 -0.007199 -0.018956 -P 4.38195 7.3226 7.28426 -0.007199 -0.005227 -0.018956 -P 1.47937 1.47937 10.2327 0.003014 0.003014 0.008508 -P 1.51344 10.26487 1.49523 0.006381 -0.007058 0.003125 -P 10.26487 1.51344 1.49523 -0.007058 0.006381 0.003125 -P 1.48625 7.29731 4.36579 -0.003714 -0.002251 0.004382 -P 1.45145 4.4033 7.33401 0.003774 0.008974 -0.01477 -P 7.29731 1.48625 4.36579 -0.002251 -0.003714 0.004382 -P 4.4033 1.45145 7.33401 0.008974 0.003774 -0.01477 -P 7.29764 4.34187 1.49371 0.004986 0.00479 0.003697 -P 4.34187 7.29764 1.49371 0.00479 0.004986 0.003697 -P 10.26915 4.37374 4.36682 0.00047 0.004068 0.006717 -P 4.37374 10.26915 4.36682 0.004068 0.00047 0.006717 -P 4.37739 4.37739 10.23435 -0.001033 -0.001033 0.000135 -P 1.47903 1.47903 4.39068 -0.006901 -0.006901 0.000275 -P 1.46256 4.39328 1.44875 -0.001899 0.001282 -0.004056 -P 4.39328 1.46256 1.44875 0.001282 -0.001899 -0.004056 -P 4.37732 4.37732 4.39411 0.005203 0.005203 -0.006266 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21844972 stress="-1.12071 2.17034 0.00497 2.17034 -1.12071 0.00497 0.00497 0.00497 3.10619" pbc="T T T" -In 8.7833 8.7833 8.26856 -0.001623 -0.001623 0.026462 -In 0.05489 0.05489 8.71133 0.003898 0.003898 -0.010584 -In 0.07132 8.79232 0.0381 -0.002324 -0.003095 -0.003387 -In 8.79232 0.07132 0.0381 -0.003095 -0.002324 -0.003387 -In 0.0491 8.80764 5.75989 -0.007951 -0.001547 -0.006209 -In 11.68723 5.87586 8.79618 -0.000453 -0.001714 -0.003257 -In 8.80764 0.0491 5.75989 -0.001547 -0.007951 -0.006209 -In 8.77124 5.78466 0.03804 0.001721 0.003716 -0.00531 -In 5.87586 11.68723 8.79618 -0.001714 -0.000453 -0.003257 -In 5.78466 8.77124 0.03804 0.003716 0.001721 -0.00531 -In 8.75629 5.80804 5.76087 0.00059 0.006499 -0.005739 -In 5.80804 8.75629 5.76087 0.006499 0.00059 -0.005739 -In 5.80179 5.80179 8.71201 -0.003154 -0.003154 -0.007496 -In 2.92747 8.78268 8.75767 0.00248 7.1e-5 -0.002902 -In 8.78268 2.92747 8.75767 7.1e-5 0.00248 -0.002902 -In 8.78146 8.78146 2.88172 0.000119 0.000119 -0.00223 -In 2.93405 0.00438 11.69149 0.004529 -0.000316 0.007185 -In 0.00438 2.93405 11.69149 -0.000316 0.004529 0.007185 -In 0.02607 0.02607 2.91205 -0.001561 -0.001561 0.002495 -In 2.94196 0.01752 5.84915 -0.00166 0.000346 -0.005828 -In 0.01752 2.94196 5.84915 0.000346 -0.00166 -0.005828 -In 2.92025 5.85237 11.69052 0.001684 -0.002497 0.006893 -In 11.70529 5.861 2.912 -0.001067 -0.002307 -0.000167 -In 5.85237 2.92025 11.69052 -0.002497 0.001684 0.006893 -In 5.861 11.70529 2.912 -0.002307 -0.001067 -0.000167 -In 2.91362 5.83996 5.85093 0.006504 -0.002742 -0.009693 -In 5.83996 2.91362 5.85093 -0.002742 0.006504 -0.009693 -In 5.82925 5.82925 2.9117 0.001666 0.001666 0.004391 -In 2.92838 2.92838 8.77078 -0.000493 -0.000493 0.005549 -In 2.93028 8.7834 2.94453 -0.003529 -0.001921 0.007643 -In 8.7834 2.93028 2.94453 -0.001921 -0.003529 0.007643 -In 2.92867 2.92867 2.90451 0.000992 0.000992 0.003043 -P 8.78312 8.78312 10.65166 -0.000901 -0.000901 0.006135 -P 10.45344 10.45344 10.39687 0.004342 0.004342 0.005906 -P 10.32587 7.23876 7.13348 -0.004748 0.005023 0.00531 -P 7.23876 10.32587 7.13348 0.005023 -0.004748 0.00531 -P 7.1124 7.1124 10.39566 -0.004398 -0.004398 0.005406 -P 1.47475 10.24259 7.28117 -0.001417 -0.003645 -0.005449 -P 1.46706 7.32992 10.22775 0.000434 -0.000916 -0.000348 -P 10.24259 1.47475 7.28117 -0.003645 -0.001417 -0.005449 -P 10.25577 7.30804 1.44095 6.5e-5 -0.001662 0.000596 -P 7.32992 1.46706 10.22775 -0.000916 0.000434 -0.000348 -P 7.30804 10.25577 1.44095 -0.001662 6.5e-5 0.000596 -P 10.25241 10.25241 4.33694 -0.002064 -0.002064 -0.004401 -P 10.2344 4.388 10.22877 0.000457 0.00083 -0.000571 -P 4.388 10.2344 10.22877 0.00083 0.000457 -0.000571 -P 7.31054 7.31054 4.33722 0.002541 0.002541 -0.007796 -P 7.32249 4.38162 7.28261 0.000282 0.000551 -0.007687 -P 4.38162 7.32249 7.28261 0.000551 0.000282 -0.007687 -P 1.47863 1.47863 10.23407 -0.000525 -0.000525 0.006781 -P 1.51372 10.26418 1.49483 -0.00189 -0.002073 0.004772 -P 10.26418 1.51372 1.49483 -0.002073 -0.00189 0.004772 -P 1.4852 7.29724 4.36662 -0.000737 -0.001824 0.001843 -P 1.45223 4.4033 7.33303 0.004875 -0.001483 -0.005903 -P 7.29724 1.4852 4.36662 -0.001824 -0.000737 0.001843 -P 4.4033 1.45223 7.33303 -0.001483 0.004875 -0.005903 -P 7.29891 4.34189 1.49395 0.003919 0.006145 0.006401 -P 4.34189 7.29891 1.49395 0.006145 0.003919 0.006401 -P 10.2688 4.37405 4.36766 0.001776 0.00065 -0.001955 -P 4.37405 10.2688 4.36766 0.00065 0.001776 -0.001955 -P 4.3777 4.3777 10.23443 0.001981 0.001981 0.008384 -P 1.47825 1.47825 4.39158 0.000349 0.000349 -0.006397 -P 1.46263 4.39365 1.44812 0.001563 -0.002637 0.008582 -P 4.39365 1.46263 1.44812 -0.002637 0.001563 0.008582 -P 4.37803 4.37803 4.3936 0.000276 0.000276 -0.005295 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21876289 stress="-1.14156 2.30402 0.0321 2.30402 -1.14156 0.0321 0.0321 0.0321 3.10053" pbc="T T T" -In 8.78346 8.78346 8.2737 -0.00266 -0.00266 0.006352 -In 0.05489 0.05489 8.70921 0.008743 0.008743 -0.007591 -In 0.07142 8.79135 0.03733 -0.000366 0.001187 -0.011977 -In 8.79135 0.07142 0.03733 0.001187 -0.000366 -0.011977 -In 0.04767 8.80815 5.76036 -0.009614 -0.007379 -0.010698 -In 11.68876 5.87424 8.79637 -0.006627 0.007556 -0.012467 -In 8.80815 0.04767 5.76036 -0.007379 -0.009614 -0.010698 -In 8.77191 5.78449 0.03725 -0.003886 0.005191 -0.011713 -In 5.87424 11.68876 8.79637 0.007556 -0.006627 -0.012467 -In 5.78449 8.77191 0.03725 0.005191 -0.003886 -0.011713 -In 8.75651 5.80964 5.76052 -0.00357 0.003292 -0.002841 -In 5.80964 8.75651 5.76052 0.003292 -0.00357 -0.002841 -In 5.80204 5.80204 8.71114 -0.010506 -0.010506 -0.018294 -In 2.92769 8.78288 8.75705 0.001961 -0.008057 -0.005731 -In 8.78288 2.92769 8.75705 -0.008057 0.001961 -0.005731 -In 8.7813 8.7813 2.881 0.001648 0.001648 -0.00379 -In 2.93487 0.00403 11.69318 -0.000427 -0.002059 -0.006409 -In 0.00403 2.93487 11.69318 -0.002059 -0.000427 -0.006409 -In 0.02683 0.02683 2.91159 -0.005548 -0.005548 -0.005445 -In 2.94177 0.01699 5.84912 0.003965 0.002696 -0.00354 -In 0.01699 2.94177 5.84912 0.002696 0.003965 -0.00354 -In 2.92107 5.85294 11.69253 0.006868 -0.004442 -0.007378 -In 11.70561 5.86052 2.91224 -0.006005 -0.001741 0.000388 -In 5.85294 2.92107 11.69253 -0.004442 0.006868 -0.007378 -In 5.86052 11.70561 2.91224 -0.001741 -0.006005 0.000388 -In 2.91404 5.84035 5.85087 0.003399 -0.006993 -0.018811 -In 5.84035 2.91404 5.85087 -0.006993 0.003399 -0.018811 -In 5.82925 5.82925 2.91046 0.001552 0.001552 0.001672 -In 2.92779 2.92779 8.77412 0.000265 0.000265 -0.015472 -In 2.92862 8.78369 2.94533 0.006056 -0.005176 0.014908 -In 8.78369 2.92862 2.94533 -0.005176 0.006056 0.014908 -In 2.92848 2.92848 2.90545 -0.000176 -0.000176 -0.00016 -P 8.78327 8.78327 10.6562 -0.00027 -0.00027 0.008135 -P 10.45364 10.45364 10.3949 0.001229 0.001229 0.018704 -P 10.32496 7.23947 7.13425 -0.00114 0.004144 0.019762 -P 7.23947 10.32496 7.13425 0.004144 -0.00114 0.019762 -P 7.11224 7.11224 10.39345 0.001628 0.001628 0.021935 -P 1.47485 10.24146 7.27985 -0.002639 0.004184 0.003734 -P 1.46875 7.32886 10.22748 -0.006514 0.003528 0.000624 -P 10.24146 1.47485 7.27985 0.004184 -0.002639 0.003734 -P 10.25628 7.30731 1.43991 -0.001214 0.0005 0.010423 -P 7.32886 1.46875 10.22748 0.003528 -0.006514 0.000624 -P 7.30731 10.25628 1.43991 0.0005 -0.001214 0.010423 -P 10.25312 10.25312 4.33577 -0.00797 -0.00797 -0.005355 -P 10.23432 4.38714 10.22796 0.005604 0.004233 0.003366 -P 4.38714 10.23432 10.22796 0.004233 0.005604 0.003366 -P 7.30989 7.30989 4.33587 0.009384 0.009384 -0.006287 -P 7.32235 4.38122 7.28056 0.007169 0.010243 0.006431 -P 4.38122 7.32235 7.28056 0.010243 0.007169 0.006431 -P 1.47771 1.47771 10.23577 -0.004742 -0.004742 0.004566 -P 1.51406 10.26333 1.49433 -0.012018 0.004221 0.006965 -P 10.26333 1.51406 1.49433 0.004221 -0.012018 0.006965 -P 1.4839 7.29716 4.36766 0.00309 -0.001236 -0.001353 -P 1.45319 4.4033 7.33181 0.006063 -0.014282 0.005297 -P 7.29716 1.4839 4.36766 -0.001236 0.00309 -0.001353 -P 4.4033 1.45319 7.33181 -0.014282 0.006063 0.005297 -P 7.30049 4.34192 1.49424 0.002388 0.007802 0.009763 -P 4.34192 7.30049 1.49424 0.007802 0.002388 0.009763 -P 10.26836 4.37444 4.36871 0.003492 -0.003608 -0.012658 -P 4.37444 10.26836 4.36871 -0.003608 0.003492 -0.012658 -P 4.3781 4.3781 10.23454 0.005692 0.005692 0.018719 -P 1.47729 1.47729 4.39268 0.009353 0.009353 -0.014604 -P 1.46272 4.3941 1.44733 0.005815 -0.007436 0.024356 -P 4.3941 1.46272 1.44733 -0.007436 0.005815 0.024356 -P 4.37892 4.37892 4.39296 -0.005843 -0.005843 -0.003963 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2191496 stress="-1.13613 1.96263 -0.02451 1.96263 -1.13613 -0.02451 -0.02451 -0.02451 3.1006" pbc="T T T" -In 8.78317 8.78317 8.2744 -0.001083 -0.001083 0.018425 -In 0.05585 0.05585 8.70837 -0.003194 -0.003194 0.007598 -In 0.07138 8.79148 0.03601 -0.001218 -0.002907 0.009342 -In 8.79148 0.07138 0.03601 -0.002907 -0.001218 0.009342 -In 0.04662 8.80734 5.75919 -0.002138 -0.001071 0.002963 -In 11.68803 5.87507 8.795 0.005952 -0.004471 0.000569 -In 8.80734 0.04662 5.75919 -0.001071 -0.002138 0.002963 -In 8.77148 5.78506 0.03596 0.006984 -0.000678 0.007686 -In 5.87507 11.68803 8.795 -0.004471 0.005952 0.000569 -In 5.78506 8.77148 0.03596 -0.000678 0.006984 0.007686 -In 8.75611 5.81 5.76021 0.010405 0.004577 -0.004099 -In 5.81 8.75611 5.76021 0.004577 0.010405 -0.004099 -In 5.80089 5.80089 8.70914 0.003804 0.003804 0.01257 -In 2.92791 8.78199 8.75642 -0.000437 0.004509 0.004025 -In 8.78199 2.92791 8.75642 0.004509 -0.000437 0.004025 -In 8.78148 8.78148 2.88058 0.001295 0.001295 -0.008029 -In 2.93483 0.00381 11.69248 0.000442 0.001515 0.012524 -In 0.00381 2.93483 11.69248 0.001515 0.000442 0.012524 -In 0.02622 0.02622 2.91099 -8.8e-5 -8.8e-5 0.006818 -In 2.94221 0.01729 5.84873 -0.005665 0.001814 -0.005485 -In 0.01729 2.94221 5.84873 0.001814 -0.005665 -0.005485 -In 2.92182 5.85246 11.69172 -0.007097 0.004603 0.015845 -In 11.70496 5.86033 2.91228 0.001637 0.002207 -0.002369 -In 5.85246 2.92182 11.69172 0.004603 -0.007097 0.015845 -In 5.86033 11.70496 2.91228 0.002207 0.001637 -0.002369 -In 2.91442 5.83958 5.84881 0.002737 -0.000924 0.005624 -In 5.83958 2.91442 5.84881 -0.000924 0.002737 0.005624 -In 5.82942 5.82942 2.91064 0.001939 0.001939 0.005391 -In 2.92782 2.92782 8.77243 0.000956 0.000956 0.018676 -In 2.92928 8.78312 2.94696 -0.00544 0.001847 -0.00819 -In 8.78312 2.92928 2.94696 0.001847 -0.00544 -0.00819 -In 2.92846 2.92846 2.90543 0.000592 0.000592 0.002393 -P 8.78324 8.78324 10.65709 0.000491 0.000491 0.009242 -P 10.45377 10.45377 10.39695 0.010731 0.010731 -0.010929 -P 10.32484 7.23992 7.13642 -0.00766 0.002574 -0.006536 -P 7.23992 10.32484 7.13642 0.002574 -0.00766 -0.006536 -P 7.11242 7.11242 10.39586 -0.014339 -0.014339 -0.016561 -P 1.47456 10.24192 7.28026 -0.000575 -0.006095 -0.010477 -P 1.46803 7.32925 10.22755 0.002453 -0.006448 -0.004503 -P 10.24192 1.47456 7.28026 -0.006095 -0.000575 -0.010477 -P 10.25614 7.30737 1.44105 0.001883 -0.000161 -0.005462 -P 7.32925 1.46803 10.22755 -0.006448 0.002453 -0.004503 -P 7.30737 10.25614 1.44105 -0.000161 0.001883 -0.005462 -P 10.25225 10.25225 4.33518 -0.00169 -0.00169 -0.001571 -P 10.23493 4.3876 10.22833 -0.001555 0.001506 -0.006716 -P 4.3876 10.23493 10.22833 0.001506 -0.001555 -0.006716 -P 7.31092 7.31092 4.33518 0.00144 0.00144 0.000197 -P 7.32313 4.38234 7.28127 -0.005756 -0.004513 -0.012469 -P 4.38234 7.32313 7.28127 -0.004513 -0.005756 -0.012469 -P 1.47719 1.47719 10.23627 0.006415 0.006415 -0.003917 -P 1.51275 10.26379 1.49509 0.007206 -0.011694 0.001624 -P 10.26379 1.51275 1.49509 -0.011694 0.007206 0.001624 -P 1.48424 7.29702 4.36751 -0.005175 -0.005452 0.001606 -P 1.45386 4.40173 7.33239 0.000398 0.010885 -0.006169 -P 7.29702 1.48424 4.36751 -0.005452 -0.005175 0.001606 -P 4.40173 1.45386 7.33239 0.010885 0.000398 -0.006169 -P 7.30075 4.34278 1.49531 0.00247 -0.000594 -0.002106 -P 4.34278 7.30075 1.49531 -0.000594 0.00247 -0.002106 -P 10.26875 4.37404 4.36732 -0.000811 0.005647 0.010942 -P 4.37404 10.26875 4.36732 0.005647 -0.000811 0.010942 -P 4.37872 4.37872 10.23659 -0.003547 -0.003547 -0.014306 -P 1.47831 1.47831 4.39108 -0.004869 -0.004869 -0.000484 -P 1.46335 4.39328 1.45 -0.000334 0.002769 -0.006209 -P 4.39328 1.46335 1.45 0.002769 -0.000334 -0.006209 -P 4.37827 4.37827 4.39253 0.002995 0.002995 -0.009437 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21923076 stress="-1.13877 2.07665 -0.00576 2.07665 -1.13877 -0.00576 -0.00576 -0.00576 3.09945" pbc="T T T" -In 8.78326 8.78326 8.27417 -0.001558 -0.001558 0.014564 -In 0.05555 0.05555 8.70864 0.000578 0.000578 0.002554 -In 0.07139 8.79144 0.03643 -0.00107 -0.001757 0.00258 -In 8.79144 0.07139 0.03643 -0.001757 -0.00107 0.00258 -In 0.04695 8.8076 5.75956 -0.004502 -0.002991 -0.001287 -In 11.68827 5.87481 8.79544 0.00204 -0.000767 -0.003445 -In 8.8076 0.04695 5.75956 -0.002991 -0.004502 -0.001287 -In 8.77162 5.78488 0.03637 0.003679 0.001248 0.001539 -In 5.87481 11.68827 8.79544 -0.000767 0.00204 -0.003445 -In 5.78488 8.77162 0.03637 0.001248 0.003679 0.001539 -In 8.75624 5.80989 5.76031 0.006022 0.00418 -0.003697 -In 5.80989 8.75624 5.76031 0.00418 0.006022 -0.003697 -In 5.80126 5.80126 8.70978 -0.000621 -0.000621 0.002795 -In 2.92784 8.78227 8.75662 0.000325 0.000601 0.000899 -In 8.78227 2.92784 8.75662 0.000601 0.000325 0.000899 -In 8.78143 8.78143 2.88072 0.001389 0.001389 -0.006824 -In 2.93484 0.00388 11.69271 0.000225 0.000373 0.006618 -In 0.00388 2.93484 11.69271 0.000373 0.000225 0.006618 -In 0.02642 0.02642 2.91118 -0.001716 -0.001716 0.002883 -In 2.94207 0.01719 5.84886 -0.002662 0.002018 -0.004841 -In 0.01719 2.94207 5.84886 0.002018 -0.002662 -0.004841 -In 2.92158 5.85261 11.69198 -0.002706 0.001762 0.008578 -In 11.70517 5.86039 2.91227 -0.000759 0.000935 -0.001528 -In 5.85261 2.92158 11.69198 0.001762 -0.002706 0.008578 -In 5.86039 11.70517 2.91227 0.000935 -0.000759 -0.001528 -In 2.9143 5.83982 5.84947 0.002918 -0.002769 -0.001973 -In 5.83982 2.9143 5.84947 -0.002769 0.002918 -0.001973 -In 5.82937 5.82937 2.91058 0.001805 0.001805 0.004114 -In 2.92781 2.92781 8.77297 0.000712 0.000712 0.007947 -In 2.92907 8.7833 2.94644 -0.001895 -0.000325 -0.000981 -In 8.7833 2.92907 2.94644 -0.000325 -0.001895 -0.000981 -In 2.92847 2.92847 2.90543 0.000332 0.000332 0.001596 -P 8.78325 8.78325 10.65681 0.000236 0.000236 0.008779 -P 10.45373 10.45373 10.3963 0.007752 0.007752 -0.001482 -P 10.32488 7.23978 7.13573 -0.005567 0.003033 0.001833 -P 7.23978 10.32488 7.13573 0.003033 -0.005567 0.001833 -P 7.11237 7.11237 10.39509 -0.009316 -0.009316 -0.004279 -P 1.47465 10.24177 7.28013 -0.001243 -0.002795 -0.005961 -P 1.46826 7.32913 10.22753 -0.000436 -0.003243 -0.002913 -P 10.24177 1.47465 7.28013 -0.002795 -0.001243 -0.005961 -P 10.25619 7.30735 1.44069 0.000859 6.3e-5 -0.000464 -P 7.32913 1.46826 10.22753 -0.003243 -0.000436 -0.002913 -P 7.30735 10.25619 1.44069 6.3e-5 0.000859 -0.000464 -P 10.25253 10.25253 4.33537 -0.003732 -0.003732 -0.002825 -P 10.23474 4.38745 10.22822 0.000702 0.002387 -0.003525 -P 4.38745 10.23474 10.22822 0.002387 0.000702 -0.003525 -P 7.3106 7.3106 4.3354 0.003959 0.003959 -0.001884 -P 7.32288 4.38198 7.28104 -0.001663 0.000205 -0.006456 -P 4.38198 7.32288 7.28104 0.000205 -0.001663 -0.006456 -P 1.47736 1.47736 10.23611 0.002864 0.002864 -0.00128 -P 1.51317 10.26364 1.49485 0.001027 -0.006594 0.00331 -P 10.26364 1.51317 1.49485 -0.006594 0.001027 0.00331 -P 1.48413 7.29707 4.36756 -0.002526 -0.004114 0.000621 -P 1.45364 4.40223 7.33221 0.002217 0.0028 -0.002551 -P 7.29707 1.48413 4.36756 -0.004114 -0.002526 0.000621 -P 4.40223 1.45364 7.33221 0.0028 0.002217 -0.002551 -P 7.30067 4.34251 1.49497 0.002405 0.002097 0.001673 -P 4.34251 7.30067 1.49497 0.002097 0.002405 0.001673 -P 10.26862 4.37417 4.36776 0.000542 0.002685 0.003359 -P 4.37417 10.26862 4.36776 0.002685 0.000542 0.003359 -P 4.37852 4.37852 10.23594 -0.000631 -0.000631 -0.003791 -P 1.47799 1.47799 4.39159 -0.000299 -0.000299 -0.005031 -P 1.46315 4.39354 1.44915 0.001643 -0.000523 0.003542 -P 4.39354 1.46315 1.44915 -0.000523 0.001643 0.003542 -P 4.37848 4.37848 4.39267 0.000159 0.000159 -0.007693 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.219395 stress="-1.14969 2.05855 -0.0034 2.05855 -1.14969 -0.0034 -0.0034 -0.0034 3.11468" pbc="T T T" -In 8.78305 8.78305 8.2758 -0.001954 -0.001954 0.01036 -In 0.05578 0.05578 8.70875 0.001541 0.001541 -0.004062 -In 0.07128 8.79129 0.03646 0.000348 -0.002113 0.000166 -In 8.79129 0.07128 0.03646 -0.002113 0.000348 0.000166 -In 0.0463 8.80715 5.75922 -0.002618 -0.002288 0.000822 -In 11.68834 5.87488 8.79484 0.002489 -0.001895 -0.00365 -In 8.80715 0.0463 5.75922 -0.002288 -0.002618 0.000822 -In 8.77192 5.78511 0.0363 0.002117 0.000517 5.7e-5 -In 5.87488 11.68834 8.79484 -0.001895 0.002489 -0.00365 -In 5.78511 8.77192 0.0363 0.000517 0.002117 5.7e-5 -In 8.75679 5.81038 5.75987 0.002019 0.00343 -0.000237 -In 5.81038 8.75679 5.75987 0.00343 0.002019 -0.000237 -In 5.80099 5.80099 8.7097 -0.00145 -0.00145 -0.003096 -In 2.92791 8.78218 8.7566 0.000523 0.000516 -0.001723 -In 8.78218 2.92791 8.7566 0.000516 0.000523 -0.001723 -In 8.7816 8.7816 2.87994 -9.8e-5 -9.8e-5 -0.005312 -In 2.93486 0.00388 11.69326 0.000353 -0.000883 0.00473 -In 0.00388 2.93486 11.69326 -0.000883 0.000353 0.00473 -In 0.02613 0.02613 2.91137 -0.00214 -0.00214 0.001383 -In 2.94187 0.01745 5.84829 -0.00171 0.001726 -0.000783 -In 0.01745 2.94187 5.84829 0.001726 -0.00171 -0.000783 -In 2.92144 5.8527 11.69271 -0.000765 0.001746 0.0049 -In 11.70497 5.86045 2.91212 0.00022 -0.000307 0.000396 -In 5.8527 2.92144 11.69271 0.001746 -0.000765 0.0049 -In 5.86045 11.70497 2.91212 -0.000307 0.00022 0.000396 -In 2.91467 5.8394 5.84889 0.002173 -0.000687 0.000761 -In 5.8394 2.91467 5.84889 -0.000687 0.002173 0.000761 -In 5.82959 5.82959 2.91104 0.003704 0.003704 0.001874 -In 2.92789 2.92789 8.77348 0.001517 0.001517 0.003965 -In 2.92899 8.78317 2.94663 -0.000301 -0.001391 0.002637 -In 8.78317 2.92899 2.94663 -0.001391 -0.000301 0.002637 -In 2.9285 2.9285 2.90559 0.000121 0.000121 0.000762 -P 8.78327 8.78327 10.65787 0.000596 0.000596 0.01211 -P 10.45455 10.45455 10.39652 0.001839 0.001839 0.002111 -P 10.32428 7.24017 7.13631 -0.003843 0.00273 0.000574 -P 7.24017 10.32428 7.13631 0.00273 -0.003843 0.000574 -P 7.11144 7.11144 10.39508 -0.002762 -0.002762 -0.000152 -P 1.47447 10.24157 7.27959 -0.001142 -0.001593 -0.004487 -P 1.46809 7.32886 10.22724 0.001413 -0.002137 0.000644 -P 10.24157 1.47447 7.27959 -0.001593 -0.001142 -0.004487 -P 10.25625 7.30736 1.44085 0.001737 -0.000918 -0.002954 -P 7.32886 1.46809 10.22724 -0.002137 0.001413 0.000644 -P 7.30736 10.25625 1.44085 -0.000918 0.001737 -0.002954 -P 10.25198 10.25198 4.33497 -0.00065 -0.00065 -0.000968 -P 10.23492 4.38778 10.22792 0.001443 -0.000861 -0.00101 -P 4.38778 10.23492 10.22792 -0.000861 0.001443 -0.00101 -P 7.31119 7.31119 4.33509 0.001948 0.001948 -0.001223 -P 7.32285 4.38221 7.28051 -0.000705 1.2e-5 -0.006295 -P 4.38221 7.32285 7.28051 1.2e-5 -0.000705 -0.006295 -P 1.47756 1.47756 10.23607 0.001279 0.001279 0.003945 -P 1.51303 10.26305 1.49533 0.000903 -0.002345 5.0e-5 -P 10.26305 1.51303 1.49533 -0.002345 0.000903 5.0e-5 -P 1.48393 7.29662 4.3676 -0.001737 -0.00192 0.000545 -P 1.45399 4.40224 7.33205 0.001103 0.000353 -0.003757 -P 7.29662 1.48393 4.3676 -0.00192 -0.001737 0.000545 -P 4.40224 1.45399 7.33205 0.000353 0.001103 -0.003757 -P 7.30096 4.34288 1.49533 0.001791 0.001381 -0.0004 -P 4.34288 7.30096 1.49533 0.001381 0.001791 -0.0004 -P 10.26875 4.37437 4.36786 0.000288 0.000138 0.001063 -P 4.37437 10.26875 4.36786 0.000138 0.000288 0.001063 -P 4.37857 4.37857 10.23592 -0.000946 -0.000946 0.002983 -P 1.47814 1.47814 4.39078 -0.002829 -0.002829 -0.001398 -P 1.46343 4.39334 1.45 -0.00186 0.001148 -0.0019 -P 4.39334 1.46343 1.45 0.001148 -0.00186 -0.0019 -P 4.37838 4.37838 4.3918 0.001686 0.001686 -0.003579 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21943339 stress="-1.15992 2.0457 -0.00024 2.0457 -1.15992 -0.00024 -0.00024 -0.00024 3.12938" pbc="T T T" -In 8.78283 8.78283 8.27746 -0.002244 -0.002244 0.005642 -In 0.05602 0.05602 8.70887 0.002354 0.002354 -0.010934 -In 0.07116 8.79113 0.03649 0.001692 -0.00255 -0.002147 -In 8.79113 0.07116 0.03649 -0.00255 0.001692 -0.002147 -In 0.04563 8.80668 5.75887 -0.000403 -0.001378 0.003183 -In 11.68842 5.87495 8.79423 0.003019 -0.003201 -0.003512 -In 8.80668 0.04563 5.75887 -0.001378 -0.000403 0.003183 -In 8.77223 5.78534 0.03622 0.000664 -0.000257 -0.001264 -In 5.87495 11.68842 8.79423 -0.003201 0.003019 -0.003512 -In 5.78534 8.77223 0.03622 -0.000257 0.000664 -0.001264 -In 8.75735 5.81089 5.75943 -0.002058 0.002475 0.003393 -In 5.81089 8.75735 5.75943 0.002475 -0.002058 0.003393 -In 5.80071 5.80071 8.70962 -0.002057 -0.002057 -0.008954 -In 2.92798 8.78208 8.75658 0.000629 0.000659 -0.004284 -In 8.78208 2.92798 8.75658 0.000659 0.000629 -0.004284 -In 8.78178 8.78178 2.87915 -0.00169 -0.00169 -0.00371 -In 2.93487 0.00387 11.69382 0.000499 -0.002156 0.002794 -In 0.00387 2.93487 11.69382 -0.002156 0.000499 0.002794 -In 0.02584 0.02584 2.91156 -0.002393 -0.002393 -0.000185 -In 2.94167 0.01772 5.84771 -0.000811 0.001319 0.00358 -In 0.01772 2.94167 5.84771 0.001319 -0.000811 0.00358 -In 2.92129 5.8528 11.69347 0.001067 0.001799 0.001123 -In 11.70477 5.86052 2.91197 0.001408 -0.001563 0.002322 -In 5.8528 2.92129 11.69347 0.001799 0.001067 0.001123 -In 5.86052 11.70477 2.91197 -0.001563 0.001408 0.002322 -In 2.91504 5.83897 5.84831 0.001286 0.001605 0.003972 -In 5.83897 2.91504 5.84831 0.001605 0.001286 0.003972 -In 5.82981 5.82981 2.91151 0.00557 0.00557 -0.000594 -In 2.92797 2.92797 8.774 0.002271 0.002271 -0.000104 -In 2.92892 8.78303 2.94683 0.001209 -0.002387 0.00599 -In 8.78303 2.92892 2.94683 -0.002387 0.001209 0.00599 -In 2.92853 2.92853 2.90576 -0.000109 -0.000109 -0.000232 -P 8.78329 8.78329 10.65896 0.000953 0.000953 0.015237 -P 10.45539 10.45539 10.39674 -0.004139 -0.004139 0.005788 -P 10.32367 7.24057 7.1369 -0.002042 0.002351 -0.00082 -P 7.24057 10.32367 7.1369 0.002351 -0.002042 -0.00082 -P 7.11049 7.11049 10.39508 0.00386 0.00386 0.004091 -P 1.47428 10.24136 7.27904 -0.001031 -0.000326 -0.002988 -P 1.46791 7.32859 10.22695 0.003259 -0.000967 0.004208 -P 10.24136 1.47428 7.27904 -0.000326 -0.001031 -0.002988 -P 10.25632 7.30738 1.44101 0.002577 -0.001903 -0.005613 -P 7.32859 1.46791 10.22695 -0.000967 0.003259 0.004208 -P 7.30738 10.25632 1.44101 -0.001903 0.002577 -0.005613 -P 10.25143 10.25143 4.33456 0.002465 0.002465 0.000842 -P 10.23511 4.38812 10.22762 0.002138 -0.004147 0.001517 -P 4.38812 10.23511 10.22762 -0.004147 0.002138 0.001517 -P 7.31179 7.31179 4.33476 -0.000152 -0.000152 -0.000592 -P 7.32283 4.38244 7.27996 0.000232 -0.000169 -0.006129 -P 4.38244 7.32283 7.27996 -0.000169 0.000232 -0.006129 -P 1.47777 1.47777 10.23603 -0.000352 -0.000352 0.009188 -P 1.5129 10.26244 1.49582 0.000715 0.002026 -0.003331 -P 10.26244 1.5129 1.49582 0.002026 0.000715 -0.003331 -P 1.48373 7.29616 4.36763 -0.000936 0.000314 0.000368 -P 1.45435 4.40224 7.33189 -4.5e-5 -0.002191 -0.005076 -P 7.29616 1.48373 4.36763 0.000314 -0.000936 0.000368 -P 4.40224 1.45435 7.33189 -0.002191 -4.5e-5 -0.005076 -P 7.30126 4.34325 1.49571 0.001115 0.000632 -0.002525 -P 4.34325 7.30126 1.49571 0.000632 0.001115 -0.002525 -P 10.26888 4.37458 4.36795 1.4e-5 -0.002465 -0.001386 -P 4.37458 10.26888 4.36795 -0.002465 1.4e-5 -0.001386 -P 4.37862 4.37862 10.2359 -0.001296 -0.001296 0.009822 -P 1.4783 1.4783 4.38996 -0.005388 -0.005388 0.002304 -P 1.46373 4.39314 1.45086 -0.005445 0.002846 -0.007503 -P 4.39314 1.46373 1.45086 0.002846 -0.005445 -0.007503 -P 4.37828 4.37828 4.39091 0.003233 0.003233 0.000648 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21961163 stress="-1.16382 2.05736 0.01199 2.05736 -1.16382 0.01199 0.01199 0.01199 3.11203" pbc="T T T" -In 8.7825 8.7825 8.27905 -0.002332 -0.002332 0.010721 -In 0.05637 0.05637 8.70808 0.001072 0.001072 -0.003823 -In 0.07121 8.79081 0.03634 0.003657 -0.001265 -0.002127 -In 8.79081 0.07121 0.03634 -0.001265 0.003657 -0.002127 -In 0.04514 8.80625 5.75888 0.000128 0.000251 0.001217 -In 11.68872 5.87475 8.79352 0.002508 -0.002716 -0.000493 -In 8.80625 0.04514 5.75888 0.000251 0.000128 0.001217 -In 8.77249 5.78549 0.03607 0.001435 -0.002335 -0.002915 -In 5.87475 11.68872 8.79352 -0.002716 0.002508 -0.000493 -In 5.78549 8.77249 0.03607 -0.002335 0.001435 -0.002915 -In 8.75757 5.81143 5.75939 -0.001316 0.000654 0.000871 -In 5.81143 8.75757 5.75939 0.000654 -0.001316 0.000871 -In 5.80035 5.80035 8.70886 -0.001491 -0.001491 -0.003373 -In 2.92808 8.78206 8.75622 8.2e-5 0.000334 -0.002788 -In 8.78206 2.92808 8.75622 0.000334 8.2e-5 -0.002788 -In 8.78177 8.78177 2.87831 -0.000371 -0.000371 -0.002957 -In 2.93492 0.0037 11.69444 -0.000512 -0.002761 -0.000184 -In 0.0037 2.93492 11.69444 -0.002761 -0.000512 -0.000184 -In 0.02545 0.02545 2.91168 -0.001835 -0.001835 -0.003862 -In 2.94147 0.01801 5.84759 -0.0007 -0.000786 0.001934 -In 0.01801 2.94147 5.84759 -0.000786 -0.0007 0.001934 -In 2.92128 5.85301 11.69407 0.001748 0.001659 -6.3e-5 -In 11.70474 5.86044 2.91204 0.000458 -0.00149 0.001526 -In 5.85301 2.92128 11.69407 0.001659 0.001748 -6.3e-5 -In 5.86044 11.70474 2.91204 -0.00149 0.000458 0.001526 -In 2.9154 5.8388 5.84821 -0.000619 0.001556 0.000725 -In 5.8388 2.9154 5.84821 0.001556 -0.000619 0.000725 -In 5.8304 5.8304 2.91178 0.003802 0.003802 -0.004018 -In 2.92821 2.92821 8.77435 0.00042 0.00042 0.000393 -In 2.92896 8.78274 2.94745 0.000149 -0.001288 0.002466 -In 8.78274 2.92896 2.94745 -0.001288 0.000149 0.002466 -In 2.92854 2.92854 2.90585 -0.001094 -0.001094 -0.002567 -P 8.78338 8.78338 10.66092 0.00187 0.00187 0.008182 -P 10.45564 10.45564 10.39735 -0.002775 -0.002775 1.0e-6 -P 10.32309 7.24104 7.13725 0.000112 4.8e-5 0.001539 -P 7.24104 10.32309 7.13725 4.8e-5 0.000112 0.001539 -P 7.11015 7.11015 10.3954 0.003083 0.003083 -0.00129 -P 1.47408 10.24119 7.27843 0.000603 -0.000727 -0.000666 -P 1.46805 7.32833 10.22708 0.003722 -0.000407 -0.000371 -P 10.24119 1.47408 7.27843 -0.000727 0.000603 -0.000666 -P 10.25657 7.30724 1.44068 0.002493 -0.002571 -0.002774 -P 7.32833 1.46805 10.22708 -0.000407 0.003722 -0.000371 -P 7.30724 10.25657 1.44068 -0.002571 0.002493 -0.002774 -P 10.25124 10.25124 4.33435 0.000678 0.000678 0.001908 -P 10.23541 4.38802 10.22753 0.001206 -0.003569 -0.000508 -P 4.38802 10.23541 10.22753 -0.003569 0.001206 -0.000508 -P 7.3122 7.3122 4.33449 0.000323 0.000323 0.001099 -P 7.32282 4.38258 7.2791 0.001772 -0.000345 -0.001255 -P 4.38258 7.32282 7.2791 -0.000345 0.001772 -0.001255 -P 1.47788 1.47788 10.23673 -0.001981 -0.001981 0.004309 -P 1.51286 10.26218 1.49589 0.000693 0.000335 -0.00068 -P 10.26218 1.51286 1.49589 0.000335 0.000693 -0.00068 -P 1.48351 7.29587 4.36769 -0.000175 0.000233 0.002697 -P 1.45459 4.40207 7.33138 0.001238 -0.002922 -0.002246 -P 7.29587 1.48351 4.36769 0.000233 -0.000175 0.002697 -P 4.40207 1.45459 7.33138 -0.002922 0.001238 -0.002246 -P 7.30156 4.34356 1.49577 0.000996 3.3e-5 -0.000746 -P 4.34356 7.30156 1.49577 3.3e-5 0.000996 -0.000746 -P 10.26897 4.37453 4.36791 -0.000315 -0.001341 0.001887 -P 4.37453 10.26897 4.36791 -0.001341 -0.000315 0.001887 -P 4.37855 4.37855 10.23667 0.0014 0.0014 0.005978 -P 1.47798 1.47798 4.38957 -0.003407 -0.003407 0.00281 -P 1.46349 4.39322 1.45086 -0.002861 0.002191 -0.004951 -P 4.39322 1.46349 1.45086 0.002191 -0.002861 -0.004951 -P 4.37846 4.37846 4.39035 0.003364 0.003364 0.002298 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21971126 stress="-1.16691 2.06884 0.02431 2.06884 -1.16691 0.02431 0.02431 0.02431 3.0958" pbc="T T T" -In 8.78217 8.78217 8.28069 -0.00233 -0.00233 0.015918 -In 0.05673 0.05673 8.70726 -0.000359 -0.000359 0.003861 -In 0.07126 8.79049 0.03618 0.005669 0.00022 -0.002043 -In 8.79049 0.07126 0.03618 0.00022 0.005669 -0.002043 -In 0.04463 8.80581 5.75889 0.000743 0.002025 -0.000896 -In 11.68902 5.87454 8.7928 0.001874 -0.002094 0.002749 -In 8.80581 0.04463 5.75889 0.002025 0.000743 -0.000896 -In 8.77277 5.78563 0.03591 0.00208 -0.00456 -0.00456 -In 5.87454 11.68902 8.7928 -0.002094 0.001874 0.002749 -In 5.78563 8.77277 0.03591 -0.00456 0.00208 -0.00456 -In 8.7578 5.812 5.75935 -0.000522 -0.001384 -0.001824 -In 5.812 8.7578 5.75935 -0.001384 -0.000522 -0.001824 -In 5.79999 5.79999 8.70807 -0.000832 -0.000832 0.002651 -In 2.92819 8.78204 8.75585 -0.000474 -7.4e-5 -0.0011 -In 8.78204 2.92819 8.75585 -7.4e-5 -0.000474 -0.0011 -In 8.78176 8.78176 2.87744 0.001053 0.001053 -0.002002 -In 2.93497 0.00352 11.69507 -0.001589 -0.003259 -0.003404 -In 0.00352 2.93497 11.69507 -0.003259 -0.001589 -0.003404 -In 0.02504 0.02504 2.9118 -0.00118 -0.00118 -0.007624 -In 2.94126 0.01831 5.84747 -0.000553 -0.003039 0.000116 -In 0.01831 2.94126 5.84747 -0.003039 -0.000553 0.000116 -In 2.92126 5.85322 11.6947 0.002455 0.001426 -0.001402 -In 11.70471 5.86035 2.91213 -0.000574 -0.001338 0.000618 -In 5.85322 2.92126 11.6947 0.001426 0.002455 -0.001402 -In 5.86035 11.70471 2.91213 -0.001338 -0.000574 0.000618 -In 2.91577 5.83862 5.84812 -0.002673 0.001466 -0.002736 -In 5.83862 2.91577 5.84812 0.001466 -0.002673 -0.002736 -In 5.83101 5.83101 2.91206 0.001773 0.001773 -0.007563 -In 2.92845 2.92845 8.77471 -0.001545 -0.001545 0.001015 -In 2.929 8.78245 2.94808 -0.000959 -3.5e-5 -0.001445 -In 8.78245 2.929 2.94808 -3.5e-5 -0.000959 -0.001445 -In 2.92855 2.92855 2.90595 -0.002105 -0.002105 -0.004929 -P 8.78347 8.78347 10.66294 0.002827 0.002827 0.001012 -P 10.4559 10.4559 10.39798 -0.001448 -0.001448 -0.005943 -P 10.32249 7.24152 7.1376 0.002333 -0.002313 0.003985 -P 7.24152 10.32249 7.1376 -0.002313 0.002333 0.003985 -P 7.10979 7.10979 10.39573 0.002355 0.002355 -0.006815 -P 1.47386 10.24101 7.27779 0.002289 -0.001132 0.001719 -P 1.46819 7.32806 10.22721 0.004207 0.000167 -0.005082 -P 10.24101 1.47386 7.27779 -0.001132 0.002289 0.001719 -P 10.25682 7.3071 1.44033 0.002408 -0.003261 0.000194 -P 7.32806 1.46819 10.22721 0.000167 0.004207 -0.005082 -P 7.3071 10.25682 1.44033 -0.003261 0.002408 0.000194 -P 10.25105 10.25105 4.33413 -0.001148 -0.001148 0.003021 -P 10.23571 4.38792 10.22744 0.000261 -0.002975 -0.00259 -P 4.38792 10.23571 10.22744 -0.002975 0.000261 -0.00259 -P 7.31262 7.31262 4.33421 0.000814 0.000814 0.002853 -P 7.32282 4.38273 7.2782 0.003371 -0.000515 0.003755 -P 4.38273 7.32282 7.2782 -0.000515 0.003371 0.003755 -P 1.478 1.478 10.23745 -0.00365 -0.00365 -0.000722 -P 1.51282 10.26191 1.49597 0.000672 -0.001381 0.002041 -P 10.26191 1.51282 1.49597 -0.001381 0.000672 0.002041 -P 1.48329 7.29557 4.36775 0.000634 0.00016 0.005127 -P 1.45484 4.4019 7.33085 0.002561 -0.003662 0.000699 -P 7.29557 1.48329 4.36775 0.00016 0.000634 0.005127 -P 4.4019 1.45484 7.33085 -0.003662 0.002561 0.000699 -P 7.30186 4.34389 1.49582 0.000873 -0.000564 0.001078 -P 4.34389 7.30186 1.49582 -0.000564 0.000873 0.001078 -P 10.26906 4.37448 4.36787 -0.000651 -0.000194 0.005268 -P 4.37448 10.26906 4.36787 -0.000194 -0.000651 0.005268 -P 4.37848 4.37848 10.23746 0.004191 0.004191 0.001999 -P 1.47765 1.47765 4.38917 -0.001358 -0.001358 0.003342 -P 1.46325 4.39331 1.45087 -0.000196 0.001516 -0.002307 -P 4.39331 1.46325 1.45087 0.001516 -0.000196 -0.002307 -P 4.37866 4.37866 4.38977 0.003505 0.003505 0.004006 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.18960109 stress="-1.04107 2.57758 0.11073 2.57758 -1.04107 0.11073 0.11073 0.11073 3.27002" pbc="T T T" -In 8.78054 8.78054 8.25299 0.000599 0.000599 0.010094 -In 0.06168 0.06168 8.71142 -0.020403 -0.020403 0.003829 -In 0.07605 8.79762 0.05755 -0.02664 -0.009951 -0.032362 -In 8.79762 0.07605 0.05755 -0.009951 -0.02664 -0.032362 -In 0.0619 8.80294 5.74183 -0.021708 0.000327 0.064867 -In 11.67613 5.88511 8.79702 0.015315 -0.014893 -0.026354 -In 8.80294 0.0619 5.74183 0.000327 -0.021708 0.064867 -In 8.76435 5.77884 0.05641 0.016998 0.042757 -0.04948 -In 5.88511 11.67613 8.79702 -0.014893 0.015315 -0.026354 -In 5.77884 8.76435 0.05641 0.042757 0.016998 -0.04948 -In 8.75821 5.79371 5.74338 -0.016117 0.049377 0.077973 -In 5.79371 8.75821 5.74338 0.049377 -0.016117 0.077973 -In 5.79381 5.79381 8.71174 0.038212 0.038212 0.004097 -In 2.92878 8.78482 8.75997 -0.010134 -0.006601 -0.017819 -In 8.78482 2.92878 8.75997 -0.006601 -0.010134 -0.017819 -In 8.781 8.781 2.89557 -0.000317 -0.000317 -0.078793 -In 2.92948 0.00276 11.69979 0.022734 0.003257 -0.029209 -In 0.00276 2.92948 11.69979 0.003257 0.022734 -0.029209 -In 0.01694 0.01694 2.9244 0.026818 0.026818 -0.069072 -In 2.94071 0.01442 5.83146 -0.018016 0.044443 0.089999 -In 0.01442 2.94071 5.83146 0.044443 -0.018016 0.089999 -In 2.91656 5.8546 11.69713 -0.019503 -0.014262 -0.014917 -In 11.70232 5.86169 2.92374 0.028366 0.022398 -0.093744 -In 5.8546 2.91656 11.69713 -0.014262 -0.019503 -0.014917 -In 5.86169 11.70232 2.92374 0.022398 0.028366 -0.093744 -In 2.9181 5.84435 5.84412 -0.028199 -0.038734 0.005457 -In 5.84435 2.9181 5.84412 -0.038734 -0.028199 0.005457 -In 5.83666 5.83666 2.92545 -0.030525 -0.030525 -0.044365 -In 2.93791 2.93791 8.75746 -0.040946 -0.040946 -0.045363 -In 2.94636 8.77895 2.94281 -0.080595 0.006165 -0.040808 -In 8.77895 2.94636 2.94281 0.006165 -0.080595 -0.040808 -In 2.93086 2.93086 2.90371 -0.005497 -0.005497 -0.032256 -P 8.78082 8.78082 10.63587 -0.002078 -0.002078 -0.010195 -P 10.46024 10.46024 10.41055 -0.017246 -0.017246 -0.002676 -P 10.32476 7.23597 7.11042 0.008468 0.01272 0.044702 -P 7.23597 10.32476 7.11042 0.01272 0.008468 0.044702 -P 7.10054 7.10054 10.41031 0.03567 0.03567 -0.003226 -P 1.47773 10.2418 7.27373 -0.014398 0.006016 0.010879 -P 1.46318 7.33494 10.23171 0.003498 -0.0056 0.00997 -P 10.2418 1.47773 7.27373 0.006016 -0.014398 0.010879 -P 10.25265 7.30789 1.45447 0.002236 0.006422 -0.045356 -P 7.33494 1.46318 10.23171 -0.0056 0.003498 0.00997 -P 7.30789 10.25265 1.45447 0.006422 0.002236 -0.045356 -P 10.25021 10.25021 4.33895 -0.010001 -0.010001 0.04611 -P 10.22901 4.39144 10.23479 0.027605 -0.011612 0.026729 -P 4.39144 10.22901 10.23479 -0.011612 0.027605 0.026729 -P 7.3108 7.3108 4.33835 0.015666 0.015666 0.044618 -P 7.32351 4.38008 7.27806 0.00546 0.01561 0.021562 -P 4.38008 7.32351 7.27806 0.01561 0.00546 0.021562 -P 1.49071 1.49071 10.23089 -0.039967 -0.039967 0.028447 -P 1.52115 10.26195 1.51862 -0.04338 0.037487 -0.1036 -P 10.26195 1.52115 1.51862 0.037487 -0.04338 -0.1036 -P 1.50037 7.29959 4.34653 -0.061244 -0.0392 0.119355 -P 1.44331 4.41106 7.32265 0.026561 -0.0218 0.012965 -P 7.29959 1.50037 4.34653 -0.0392 -0.061244 0.119355 -P 4.41106 1.44331 7.32265 -0.0218 0.026561 0.012965 -P 7.29064 4.34126 1.51026 -0.025086 0.040792 -0.10496 -P 4.34126 7.29064 1.51026 0.040792 -0.025086 -0.10496 -P 10.26781 4.36553 4.35154 0.029953 0.068115 0.100849 -P 4.36553 10.26781 4.35154 0.068115 0.029953 0.100849 -P 4.37293 4.37293 10.24105 0.034158 0.034158 0.017217 -P 1.47537 1.47537 4.37843 0.030232 0.030232 0.05415 -P 1.45735 4.39713 1.45687 0.013725 -0.018942 -0.028717 -P 4.39713 1.45735 1.45687 -0.018942 0.013725 -0.028717 -P 4.38147 4.38147 4.38447 -0.024565 -0.024565 0.081413 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2198852 stress="-1.18456 2.02334 0.02501 2.02334 -1.18456 0.02501 0.02501 0.02501 3.10967" pbc="T T T" -In 8.78165 8.78165 8.28361 -0.002679 -0.002679 -0.003172 -In 0.057 0.057 8.70694 -0.002095 -0.002095 0.00306 -In 0.07185 8.79023 0.03585 0.004127 0.000451 -0.002507 -In 8.79023 0.07185 0.03585 0.000451 0.004127 -0.002507 -In 0.04427 8.80563 5.75881 -0.000109 0.001815 0.002036 -In 11.68946 5.87416 8.79244 0.002074 -0.002135 0.002215 -In 8.80563 0.04427 5.75881 0.001815 -0.000109 0.002036 -In 8.7732 5.78532 0.03534 0.000366 -0.003061 -0.004392 -In 5.87416 11.68946 8.79244 -0.002135 0.002074 0.002215 -In 5.78532 8.7732 0.03534 -0.003061 0.000366 -0.004392 -In 8.75795 5.81234 5.75914 0.000303 -0.000713 0.00117 -In 5.81234 8.75795 5.75914 -0.000713 0.000303 0.00117 -In 5.79959 5.79959 8.70766 0.001012 0.001012 0.00263 -In 2.92823 8.78202 8.75544 -7.0e-5 0.000294 -0.000556 -In 8.78202 2.92823 8.75544 0.000294 -7.0e-5 -0.000556 -In 8.78185 8.78185 2.8765 0.001081 0.001081 -0.000267 -In 2.93486 0.00306 11.69528 -0.001588 -0.001304 -0.003544 -In 0.00306 2.93486 11.69528 -0.001304 -0.001588 -0.003544 -In 0.02458 0.02458 2.91118 -0.00016 -0.00016 -0.002553 -In 2.94103 0.01827 5.84738 -0.000661 -0.002321 0.000749 -In 0.01827 2.94103 5.84738 -0.002321 -0.000661 0.000749 -In 2.92148 5.85354 11.6951 0.001618 0.00138 -0.0021 -In 11.70463 5.86015 2.91225 0.000135 -0.001375 0.002496 -In 5.85354 2.92148 11.6951 0.00138 0.001618 -0.0021 -In 5.86015 11.70463 2.91225 -0.001375 0.000135 0.002496 -In 2.91584 5.83861 5.84778 -0.000522 0.000534 0.000355 -In 5.83861 2.91584 5.84778 0.000534 -0.000522 0.000355 -In 5.83171 5.83171 2.91158 -0.000378 -0.000378 -0.003314 -In 2.92851 2.92851 8.77512 -0.001222 -0.001222 0.004194 -In 2.92895 8.78219 2.94848 -0.000538 0.000677 0.000119 -In 8.78219 2.92895 2.94848 0.000677 -0.000538 0.000119 -In 2.92836 2.92836 2.90556 -0.000304 -0.000304 -0.00077 -P 8.78382 8.78382 10.66476 0.003684 0.003684 0.011835 -P 10.45598 10.45598 10.39795 -0.000863 -0.000863 -0.003773 -P 10.3222 7.2417 7.13829 -0.000239 0.000182 0.005391 -P 7.2417 10.3222 7.13829 0.000182 -0.000239 0.005391 -P 7.10971 7.10971 10.39536 0.002071 0.002071 -0.006534 -P 1.4739 10.24075 7.27741 0.000152 0.000546 0.003577 -P 1.46871 7.32784 10.22684 0.002775 -0.000158 -0.004625 -P 10.24075 1.4739 7.27741 0.000546 0.000152 0.003577 -P 10.25727 7.30666 1.44006 0.001065 -0.001039 -0.000302 -P 7.32784 1.46871 10.22684 -0.000158 0.002775 -0.004625 -P 7.30666 10.25727 1.44006 -0.001039 0.001065 -0.000302 -P 10.25078 10.25078 4.33423 -0.000616 -0.000616 -0.000935 -P 10.236 4.38755 10.22711 -0.000124 -0.002062 -0.00385 -P 4.38755 10.236 10.22711 -0.002062 -0.000124 -0.00385 -P 7.31305 7.31305 4.33424 0.000668 0.000668 -0.000472 -P 7.32314 4.38281 7.2778 0.000113 -0.000289 0.004398 -P 4.38281 7.32314 7.2778 -0.000289 0.000113 0.004398 -P 1.47775 1.47775 10.238 -0.002099 -0.002099 -0.002585 -P 1.51286 10.26156 1.49623 0.001051 -0.001921 0.001083 -P 10.26156 1.51286 1.49623 -0.001921 0.001051 0.001083 -P 1.48316 7.29533 4.36829 -0.000858 0.001044 0.000449 -P 1.4553 4.4014 7.33046 0.001302 -0.001658 0.002413 -P 7.29533 1.48316 4.36829 0.001044 -0.000858 0.000449 -P 4.4014 1.4553 7.33046 -0.001658 0.001302 0.002413 -P 7.30221 4.34411 1.49598 0.002185 -0.000699 -0.000372 -P 4.34411 7.30221 1.49598 -0.000699 0.002185 -0.000372 -P 10.26907 4.37441 4.36833 -0.000918 -0.000214 0.001714 -P 4.37441 10.26907 4.36833 -0.000214 -0.000918 0.001714 -P 4.37882 4.37882 10.23832 0.001323 0.001323 -0.002923 -P 1.47724 1.47724 4.38916 -0.000295 -0.000295 -0.001381 -P 1.46303 4.39353 1.45065 0.000864 -0.000471 -0.00131 -P 4.39353 1.46303 1.45065 -0.000471 0.000864 -0.00131 -P 4.37916 4.37916 4.38966 0.000866 0.000866 -0.002258 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21995164 stress="-1.19315 1.99698 0.02591 1.99698 -1.19315 0.02591 0.02591 0.02591 3.1198" pbc="T T T" -In 8.78133 8.78133 8.28545 -0.003007 -0.003007 -0.014975 -In 0.05718 0.05718 8.70674 -0.003057 -0.003057 0.002346 -In 0.07222 8.79008 0.03565 0.003168 0.00045 -0.002844 -In 8.79008 0.07222 0.03565 0.00045 0.003168 -0.002844 -In 0.04404 8.80551 5.75876 -0.000821 0.001539 0.003888 -In 11.68974 5.87392 8.79222 0.002301 -0.002234 0.001634 -In 8.80551 0.04404 5.75876 0.001539 -0.000821 0.003888 -In 8.77347 5.78513 0.03498 -0.000575 -0.00205 -0.004348 -In 5.87392 11.68974 8.79222 -0.002234 0.002301 0.001634 -In 5.78513 8.77347 0.03498 -0.00205 -0.000575 -0.004348 -In 8.75804 5.81256 5.75901 0.000905 -7.5e-5 0.003053 -In 5.81256 8.75804 5.75901 -7.5e-5 0.000905 0.003053 -In 5.79935 5.79935 8.70739 0.002034 0.002034 0.002414 -In 2.92826 8.78201 8.75518 0.000215 0.000517 -0.000353 -In 8.78201 2.92826 8.75518 0.000517 0.000215 -0.000353 -In 8.78191 8.78191 2.87592 0.001089 0.001089 0.00056 -In 2.9348 0.00277 11.69541 -0.00156 -0.000157 -0.0034 -In 0.00277 2.9348 11.69541 -0.000157 -0.00156 -0.0034 -In 0.0243 0.0243 2.91079 0.000343 0.000343 0.000666 -In 2.94089 0.01825 5.84732 -0.00079 -0.001765 0.001102 -In 0.01825 2.94089 5.84732 -0.001765 -0.00079 0.001102 -In 2.92162 5.85374 11.69535 0.00108 0.001428 -0.002303 -In 11.70458 5.86003 2.91233 0.000569 -0.001417 0.003689 -In 5.85374 2.92162 11.69535 0.001428 0.00108 -0.002303 -In 5.86003 11.70458 2.91233 -0.001417 0.000569 0.003689 -In 2.91587 5.8386 5.84757 0.000963 -0.000109 0.002257 -In 5.8386 2.91587 5.84757 -0.000109 0.000963 0.002257 -In 5.83214 5.83214 2.91128 -0.001538 -0.001538 -0.000549 -In 2.92854 2.92854 8.77538 -0.000946 -0.000946 0.006278 -In 2.92892 8.78203 2.94873 -0.000265 0.001025 0.001309 -In 8.78203 2.92892 2.94873 0.001025 -0.000265 0.001309 -In 2.92824 2.92824 2.90532 0.000826 0.000826 0.001867 -P 8.78404 8.78404 10.6659 0.004233 0.004233 0.018545 -P 10.45603 10.45603 10.39794 -0.000494 -0.000494 -0.002431 -P 10.32202 7.24182 7.13872 -0.001837 0.001713 0.006282 -P 7.24182 10.32202 7.13872 0.001713 -0.001837 0.006282 -P 7.10966 7.10966 10.39513 0.001885 0.001885 -0.006381 -P 1.47392 10.24059 7.27717 -0.001172 0.001588 0.004729 -P 1.46904 7.32771 10.22661 0.001885 -0.000358 -0.004328 -P 10.24059 1.47392 7.27717 0.001588 -0.001172 0.004729 -P 10.25756 7.30639 1.43988 0.000225 0.000346 -0.000613 -P 7.32771 1.46904 10.22661 -0.000358 0.001885 -0.004328 -P 7.30639 10.25756 1.43988 0.000346 0.000225 -0.000613 -P 10.25061 10.25061 4.3343 -0.00029 -0.00029 -0.003426 -P 10.23618 4.38732 10.22691 -0.00037 -0.0015 -0.004622 -P 4.38732 10.23618 10.22691 -0.0015 -0.00037 -0.004622 -P 7.31333 7.31333 4.33427 0.000575 0.000575 -0.002568 -P 7.32334 4.38286 7.27755 -0.001919 -0.000162 0.004802 -P 4.38286 7.32334 7.27755 -0.000162 -0.001919 0.004802 -P 1.47759 1.47759 10.23834 -0.001138 -0.001138 -0.003769 -P 1.51288 10.26133 1.49639 0.001276 -0.002268 0.000463 -P 10.26133 1.51288 1.49639 -0.002268 0.001276 0.000463 -P 1.48308 7.29518 4.36862 -0.001788 0.001586 -0.002469 -P 1.45558 4.40108 7.33022 0.000502 -0.000403 0.003504 -P 7.29518 1.48308 4.36862 0.001586 -0.001788 -0.002469 -P 4.40108 1.45558 7.33022 -0.000403 0.000502 0.003504 -P 7.30242 4.34424 1.49607 0.002992 -0.00079 -0.001293 -P 4.34424 7.30242 1.49607 -0.00079 0.002992 -0.001293 -P 10.26908 4.37437 4.36862 -0.00109 -0.000228 -0.000502 -P 4.37437 10.26908 4.36862 -0.000228 -0.00109 -0.000502 -P 4.37903 4.37903 10.23886 -0.000465 -0.000465 -0.006003 -P 1.47698 1.47698 4.38914 0.000367 0.000367 -0.004342 -P 1.46289 4.39366 1.45051 0.001525 -0.001726 -0.000674 -P 4.39366 1.46289 1.45051 -0.001726 0.001525 -0.000674 -P 4.37947 4.37947 4.38959 -0.000786 -0.000786 -0.006161 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22016313 stress="-1.19906 1.9787 0.03508 1.9787 -1.19906 0.03507 0.03508 0.03507 3.0717" pbc="T T T" -In 8.78068 8.78068 8.28657 -0.003892 -0.003892 0.005447 -In 0.05715 0.05715 8.70667 -0.002898 -0.002898 0.000343 -In 0.07295 8.78991 0.03515 0.000559 -0.000862 -0.00252 -In 8.78991 0.07295 0.03515 -0.000862 0.000559 -0.00252 -In 0.04369 8.80549 5.75902 -0.0014 0.000869 0.004061 -In 11.69028 5.87343 8.79207 0.001394 -0.001128 0.000594 -In 8.80549 0.04369 5.75902 0.000869 -0.0014 0.004061 -In 8.77377 5.78471 0.03417 -0.000733 0.001689 -0.003454 -In 5.87343 11.69028 8.79207 -0.001128 0.001394 0.000594 -In 5.78471 8.77377 0.03417 0.001689 -0.000733 -0.003454 -In 8.75823 5.81283 5.75909 -0.000198 0.000756 0.004333 -In 5.81283 8.75823 5.75909 0.000756 -0.000198 0.004333 -In 5.7992 5.7992 8.70726 0.002162 0.002162 0.00118 -In 2.92831 8.78203 8.75481 0.000159 0.00028 -0.000788 -In 8.78203 2.92831 8.75481 0.00028 0.000159 -0.000788 -In 8.78207 8.78207 2.87522 0.000109 0.000109 -0.000283 -In 2.93458 0.00238 11.6953 -0.000695 0.001356 -0.001148 -In 0.00238 2.93458 11.6953 0.001356 -0.000695 -0.001148 -In 0.02396 0.02396 2.91034 0.000848 0.000848 0.00229 -In 2.94064 0.01807 5.84734 -0.000895 0.000717 0.001019 -In 0.01807 2.94064 5.84734 0.000717 -0.000895 0.001019 -In 2.92189 5.85412 11.69548 0.000255 -9.4e-5 -0.001787 -In 11.70457 5.85975 2.91274 0.000408 -0.000823 0.000726 -In 5.85412 2.92189 11.69548 -9.4e-5 0.000255 -0.001787 -In 5.85975 11.70457 2.91274 -0.000823 0.000408 0.000726 -In 2.916 5.83859 5.84748 0.001872 -0.000708 0.002249 -In 5.83859 2.916 5.84748 -0.000708 0.001872 0.002249 -In 5.83257 5.83257 2.91085 -0.001483 -0.001483 0.000722 -In 2.92851 2.92851 8.77621 -0.000656 -0.000656 0.004354 -In 2.92885 8.78191 2.94916 0.000407 0.000567 0.001827 -In 8.78191 2.92885 2.94916 0.000567 0.000407 0.001827 -In 2.92816 2.92816 2.90516 0.001335 0.001335 0.001872 -P 8.78466 8.78466 10.66887 0.005322 0.005322 -0.002552 -P 10.45606 10.45606 10.39771 -0.002019 -0.002019 0.002293 -P 10.32164 7.24211 7.13978 0.000955 -0.001065 0.003174 -P 7.24211 10.32164 7.13978 -0.001065 0.000955 0.003174 -P 7.10975 7.10975 10.39431 0.003946 0.003946 -0.004764 -P 1.47385 10.24052 7.27726 -0.002588 0.001846 0.003535 -P 1.46961 7.32751 10.22596 -5.4e-5 -0.000349 -0.001661 -P 10.24052 1.47385 7.27726 0.001846 -0.002588 0.003535 -P 10.25793 7.30607 1.43961 0.00019 0.000332 -0.001343 -P 7.32751 1.46961 10.22596 -0.000349 -5.4e-5 -0.001661 -P 7.30607 10.25793 1.43961 0.000332 0.00019 -0.001343 -P 10.25036 10.25036 4.3341 0.000843 0.000843 -0.00221 -P 10.23638 4.3869 10.22627 0.000246 -0.000412 -0.002996 -P 4.3869 10.23638 10.22627 -0.000412 0.000246 -0.002996 -P 7.31372 7.31372 4.33408 -0.000368 -0.000368 -0.002105 -P 7.32344 4.38291 7.27762 -0.002911 0.000821 0.002025 -P 4.38291 7.32344 7.27762 0.000821 -0.002911 0.002025 -P 1.4773 1.4773 10.23847 -0.001289 -0.001289 -0.002549 -P 1.51301 10.26086 1.49663 0.000741 8.0e-6 -0.001333 -P 10.26086 1.51301 1.49663 8.0e-6 0.000741 -0.001333 -P 1.48283 7.29512 4.36886 -0.001448 0.00147 -0.001032 -P 1.45599 4.40065 7.3302 -0.000323 -0.000241 0.002002 -P 7.29512 1.48283 4.36886 0.00147 -0.001448 -0.001032 -P 4.40065 1.45599 7.3302 -0.000241 -0.000323 0.002002 -P 7.30294 4.34435 1.49609 0.002054 -0.000197 -0.00206 -P 4.34435 7.30294 1.49609 -0.000197 0.002054 -0.00206 -P 10.26901 4.3743 4.36896 -0.000875 -0.000415 -0.000535 -P 4.3743 10.26901 4.36896 -0.000415 -0.000875 -0.000535 -P 4.37927 4.37927 10.23907 -0.001466 -0.001466 -0.00465 -P 1.47669 1.47669 4.38877 0.001008 0.001008 -0.003279 -P 1.46284 4.3937 1.45028 0.001016 -0.001938 -0.000683 -P 4.3937 1.46284 1.45028 -0.001938 0.001016 -0.000683 -P 4.37981 4.37981 4.389 -0.002116 -0.002116 -0.004515 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22023009 stress="-1.20169 1.96916 0.03965 1.96916 -1.20169 0.03965 0.03965 0.03965 3.04658" pbc="T T T" -In 8.78033 8.78033 8.28716 -0.00488 -0.00488 0.0169 -In 0.05713 0.05713 8.70663 -0.00281 -0.00281 -0.000716 -In 0.07334 8.78982 0.03489 -0.00027 -0.001677 -0.002712 -In 8.78982 0.07334 0.03489 -0.001677 -0.00027 -0.002712 -In 0.0435 8.80548 5.75915 -0.002032 0.000487 0.004428 -In 11.69056 5.87317 8.79199 0.001357 -0.000927 -0.0001 -In 8.80548 0.0435 5.75915 0.000487 -0.002032 0.004428 -In 8.77393 5.78449 0.03374 -0.000553 0.003407 -0.003556 -In 5.87317 11.69056 8.79199 -0.000927 0.001357 -0.0001 -In 5.78449 8.77393 0.03374 0.003407 -0.000553 -0.003556 -In 8.75833 5.81298 5.75913 -0.000582 0.001471 0.005118 -In 5.81298 8.75833 5.75913 0.001471 -0.000582 0.005118 -In 5.79912 5.79912 8.70718 0.002092 0.002092 0.00045 -In 2.92834 8.78205 8.75462 0.000201 0.000187 -0.001398 -In 8.78205 2.92834 8.75462 0.000187 0.000201 -0.001398 -In 8.78216 8.78216 2.87485 -0.000247 -0.000247 -0.001341 -In 2.93447 0.00218 11.69525 -0.00041 0.001842 -0.0 -In 0.00218 2.93447 11.69525 0.001842 -0.00041 -0.0 -In 0.02378 0.02378 2.9101 0.000858 0.000858 0.002845 -In 2.94051 0.01798 5.84735 -0.001156 0.001882 0.001003 -In 0.01798 2.94051 5.84735 0.001882 -0.001156 0.001003 -In 2.92203 5.85432 11.69555 5.2e-5 -0.00059 -0.001369 -In 11.70456 5.85961 2.91296 0.000345 -0.000809 -0.000383 -In 5.85432 2.92203 11.69555 -0.00059 5.2e-5 -0.001369 -In 5.85961 11.70456 2.91296 -0.000809 0.000345 -0.000383 -In 2.91607 5.83858 5.84743 0.002539 -0.001014 0.002114 -In 5.83858 2.91607 5.84743 -0.001014 0.002539 0.002114 -In 5.8328 5.8328 2.91062 -0.001102 -0.001102 0.001087 -In 2.9285 2.9285 8.77666 -0.00051 -0.00051 0.003932 -In 2.92882 8.78185 2.94938 0.000719 0.000237 0.002476 -In 8.78185 2.92882 2.94938 0.000237 0.000719 0.002476 -In 2.92811 2.92811 2.90508 0.001478 0.001478 0.00164 -P 8.785 8.785 10.67046 0.005985 0.005985 -0.013731 -P 10.45607 10.45607 10.39759 -0.00263 -0.00263 0.004705 -P 10.32144 7.24226 7.14034 0.00242 -0.002566 0.001555 -P 7.24226 10.32144 7.14034 -0.002566 0.00242 0.001555 -P 7.1098 7.1098 10.39387 0.004817 0.004817 -0.004095 -P 1.47381 10.24047 7.2773 -0.003328 0.001997 0.002943 -P 1.46991 7.3274 10.22561 -0.001055 -0.000302 -0.000204 -P 10.24047 1.47381 7.2773 0.001997 -0.003328 0.002943 -P 10.25814 7.3059 1.43947 0.000158 0.000362 -0.001723 -P 7.3274 1.46991 10.22561 -0.000302 -0.001055 -0.000204 -P 7.3059 10.25814 1.43947 0.000362 0.000158 -0.001723 -P 10.25023 10.25023 4.33399 0.001453 0.001453 -0.001553 -P 10.23649 4.38668 10.22593 0.000558 0.000173 -0.002095 -P 4.38668 10.23649 10.22593 0.000173 0.000558 -0.002095 -P 7.31393 7.31393 4.33399 -0.000865 -0.000865 -0.001847 -P 7.3235 4.38293 7.27766 -0.003423 0.001347 0.000623 -P 4.38293 7.3235 7.27766 0.001347 -0.003423 0.000623 -P 1.47714 1.47714 10.23854 -0.001328 -0.001328 -0.001905 -P 1.51308 10.2606 1.49677 0.000441 0.001207 -0.002313 -P 10.2606 1.51308 1.49677 0.001207 0.000441 -0.002313 -P 1.4827 7.29508 4.36898 -0.001232 0.00139 -0.000236 -P 1.45621 4.40042 7.33019 -0.000776 -0.000102 0.001322 -P 7.29508 1.4827 4.36898 0.00139 -0.001232 -0.000236 -P 4.40042 1.45621 7.33019 -0.000102 -0.000776 0.001322 -P 7.30322 4.34441 1.4961 0.001551 0.000138 -0.002488 -P 4.34441 7.30322 1.4961 0.000138 0.001551 -0.002488 -P 10.26897 4.37426 4.36913 -0.000731 -0.000508 -0.000508 -P 4.37426 10.26897 4.36913 -0.000508 -0.000731 -0.000508 -P 4.37939 4.37939 10.23917 -0.002007 -0.002007 -0.003943 -P 1.47653 1.47653 4.38858 0.001363 0.001363 -0.002671 -P 1.46281 4.39372 1.45015 0.000776 -0.002057 -0.000593 -P 4.39372 1.46281 1.45015 -0.002057 0.000776 -0.000593 -P 4.37998 4.37998 4.38868 -0.002811 -0.002811 -0.003566 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22039501 stress="-1.21391 2.00192 0.06706 2.00192 -1.21391 0.06707 0.06706 0.06707 3.0579" pbc="T T T" -In 8.7793 8.7793 8.28969 -0.006563 -0.006563 -0.001082 -In 0.05685 0.05685 8.70651 -0.002829 -0.002829 0.001673 -In 0.07397 8.78952 0.0342 -0.00046 -0.001932 0.001517 -In 8.78952 0.07397 0.0342 -0.001932 -0.00046 0.001517 -In 0.04299 8.80551 5.75978 -0.002239 -0.000167 0.001985 -In 11.69117 5.87265 8.79185 0.000285 -5.8e-5 -0.000872 -In 8.80551 0.04299 5.75978 -0.000167 -0.002239 0.001985 -In 8.77414 5.78442 0.03269 0.000443 0.004484 -0.001297 -In 5.87265 11.69117 8.79185 -5.8e-5 0.000285 -0.000872 -In 5.78442 8.77414 0.03269 0.004484 0.000443 -0.001297 -In 8.75845 5.81335 5.75967 -0.000782 0.001597 0.002627 -In 5.81335 8.75845 5.75967 0.001597 -0.000782 0.002627 -In 5.79918 5.79918 8.7071 0.000956 0.000956 0.002245 -In 2.9284 8.78208 8.75417 -0.00016 -0.000562 -0.00145 -In 8.78208 2.9284 8.75417 -0.000562 -0.00016 -0.00145 -In 8.78228 8.78228 2.8741 -0.000604 -0.000604 -0.001787 -In 2.93424 0.002 11.69515 0.000515 0.001827 0.000876 -In 0.002 2.93424 11.69515 0.001827 0.000515 0.000876 -In 0.02356 0.02356 2.90996 0.001258 0.001258 0.000142 -In 2.94018 0.01799 5.84746 -0.000992 0.0026 3.3e-5 -In 0.01799 2.94018 5.84746 0.0026 -0.000992 3.3e-5 -In 2.92227 5.85459 11.69555 -0.000354 -0.002163 -0.000251 -In 11.70457 5.85929 2.91328 0.000102 -0.000286 -0.003576 -In 5.85459 2.92227 11.69555 -0.002163 -0.000354 -0.000251 -In 5.85929 11.70457 2.91328 -0.000286 0.000102 -0.003576 -In 2.91641 5.83847 5.84754 0.000389 -0.001554 -0.000689 -In 5.83847 2.91641 5.84754 -0.001554 0.000389 -0.000689 -In 5.83308 5.83308 2.91033 -0.0009 -0.0009 -0.00088 -In 2.92843 2.92843 8.77777 -0.001489 -0.001489 -0.002046 -In 2.92883 8.78177 2.94999 1.9e-5 0.000201 -0.000564 -In 8.78177 2.92883 2.94999 0.000201 1.9e-5 -0.000564 -In 2.92817 2.92817 2.90508 0.00011 0.00011 -0.001705 -P 8.78609 8.78609 10.67186 0.008412 0.008412 -0.001502 -P 10.45585 10.45585 10.39782 0.000187 0.000187 0.007236 -P 10.32132 7.24229 7.14143 -0.000778 6.2e-5 0.00139 -P 7.24229 10.32132 7.14143 6.2e-5 -0.000778 0.00139 -P 7.11032 7.11032 10.39277 0.003219 0.003219 -0.00529 -P 1.47345 10.24059 7.27764 -0.001534 0.000556 -0.000658 -P 1.47033 7.3272 10.22501 -0.001135 -0.00032 0.000878 -P 10.24059 1.47345 7.27764 0.000556 -0.001534 -0.000658 -P 10.25849 7.30565 1.43907 9.6e-5 -0.000171 -0.001998 -P 7.3272 1.47033 10.22501 -0.00032 -0.001135 0.000878 -P 7.30565 10.25849 1.43907 -0.000171 9.6e-5 -0.001998 -P 10.25015 10.25015 4.33368 0.000654 0.000654 0.001824 -P 10.23672 4.38632 10.22517 0.000845 0.000818 0.000992 -P 4.38632 10.23672 10.22517 0.000818 0.000845 0.000992 -P 7.31421 7.31421 4.33366 -0.001008 -0.001008 0.001304 -P 7.32328 4.3831 7.27778 -0.001592 0.001137 -0.001565 -P 4.3831 7.32328 7.27778 0.001137 -0.001592 -0.001565 -P 1.47676 1.47676 10.23848 -0.002501 -0.002501 1.8e-5 -P 1.51323 10.26029 1.49677 -0.000627 0.001429 -0.001909 -P 10.26029 1.51323 1.49677 0.001429 -0.000627 -0.001909 -P 1.48237 7.29515 4.36916 -0.000257 -4.4e-5 0.003573 -P 1.4565 4.40002 7.33029 0.000723 -0.00102 -0.000577 -P 7.29515 1.48237 4.36916 -4.4e-5 -0.000257 0.003573 -P 4.40002 1.4565 7.33029 -0.00102 0.000723 -0.000577 -P 7.30382 4.34453 1.49589 -0.000122 0.001437 -0.002417 -P 4.34453 7.30382 1.49589 0.001437 -0.000122 -0.002417 -P 10.26883 4.37416 4.36938 -0.00018 0.000703 0.002651 -P 4.37416 10.26883 4.36938 0.000703 -0.00018 0.002651 -P 4.37942 4.37942 10.239 -0.00033 -0.00033 0.000114 -P 1.47638 1.47638 4.388 0.001716 0.001716 0.000986 -P 1.46283 4.39356 1.4499 0.000575 -0.000342 -0.000309 -P 4.39356 1.46283 1.4499 -0.000342 0.000575 -0.000309 -P 4.38003 4.38003 4.38783 -0.0013 -0.0013 0.001969 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22045305 stress="-1.21869 2.02313 0.08459 2.02313 -1.21869 0.08459 0.08459 0.08459 3.06681" pbc="T T T" -In 8.77862 8.77862 8.29136 -0.007832 -0.007832 -0.013028 -In 0.05666 0.05666 8.70643 -0.002802 -0.002802 0.003328 -In 0.07438 8.78932 0.03375 -0.000407 -0.002126 0.004236 -In 8.78932 0.07438 0.03375 -0.002126 -0.000407 0.004236 -In 0.04266 8.80552 5.7602 -0.002458 -0.000614 0.000416 -In 11.69157 5.87231 8.79175 -0.000333 0.000431 -0.001437 -In 8.80552 0.04266 5.7602 -0.000614 -0.002458 0.000416 -In 8.77429 5.78438 0.032 0.001182 0.00509 5.6e-5 -In 5.87231 11.69157 8.79175 0.000431 -0.000333 -0.001437 -In 5.78438 8.77429 0.032 0.00509 0.001182 5.6e-5 -In 8.75853 5.8136 5.76003 -0.000837 0.001761 0.000986 -In 5.8136 8.75853 5.76003 0.001761 -0.000837 0.000986 -In 5.79922 5.79922 8.70705 0.000168 0.000168 0.003502 -In 2.92845 8.78211 8.75387 -0.000385 -0.001049 -0.001539 -In 8.78211 2.92845 8.75387 -0.001049 -0.000385 -0.001539 -In 8.78236 8.78236 2.87361 -0.000802 -0.000802 -0.002214 -In 2.93409 0.00189 11.69509 0.001083 0.001738 0.001476 -In 0.00189 2.93409 11.69509 0.001738 0.001083 0.001476 -In 0.02341 0.02341 2.90987 0.001459 0.001459 -0.001731 -In 2.93996 0.018 5.84753 -0.000921 0.003026 -0.000615 -In 0.018 2.93996 5.84753 0.003026 -0.000921 -0.000615 -In 2.92243 5.85478 11.69554 -0.00055 -0.003111 0.000563 -In 11.70459 5.85908 2.9135 -4.9e-5 5.0e-6 -0.005589 -In 5.85478 2.92243 11.69554 -0.003111 -0.00055 0.000563 -In 5.85908 11.70459 2.9135 5.0e-6 -4.9e-5 -0.005589 -In 2.91664 5.8384 5.84762 -0.001023 -0.001907 -0.002591 -In 5.8384 2.91664 5.84762 -0.001907 -0.001023 -0.002591 -In 5.83327 5.83327 2.91014 -0.000675 -0.000675 -0.002263 -In 2.92838 2.92838 8.7785 -0.002141 -0.002141 -0.005846 -In 2.92883 8.78171 2.95039 -0.000465 0.000151 -0.002481 -In 8.78171 2.92883 2.95039 0.000151 -0.000465 -0.002481 -In 2.92821 2.92821 2.90509 -0.00084 -0.00084 -0.003964 -P 8.78682 8.78682 10.6728 0.010094 0.010094 0.00645 -P 10.45571 10.45571 10.39797 0.002196 0.002196 0.008822 -P 10.32124 7.24231 7.14215 -0.002892 0.001734 0.001289 -P 7.24231 10.32124 7.14215 0.001734 -0.002892 0.001289 -P 7.11066 7.11066 10.39204 0.001988 0.001988 -0.006233 -P 1.47321 10.24066 7.27787 -0.000344 -0.000401 -0.003016 -P 1.4706 7.32706 10.22462 -0.001185 -0.000299 0.001621 -P 10.24066 1.47321 7.27787 -0.000401 -0.000344 -0.003016 -P 10.25872 7.30548 1.43881 2.9e-5 -0.000496 -0.002185 -P 7.32706 1.4706 10.22462 -0.000299 -0.001185 0.001621 -P 7.30548 10.25872 1.43881 -0.000496 2.9e-5 -0.002185 -P 10.25009 10.25009 4.33347 0.000137 0.000137 0.004074 -P 10.23687 4.38608 10.22467 0.001014 0.001255 0.003047 -P 4.38608 10.23687 10.22467 0.001255 0.001014 0.003047 -P 7.31439 7.31439 4.33344 -0.001118 -0.001118 0.003401 -P 7.32313 4.38321 7.27786 -0.000371 0.000999 -0.002967 -P 4.38321 7.32313 7.27786 0.000999 -0.000371 -0.002967 -P 1.47651 1.47651 10.23844 -0.00324 -0.00324 0.001281 -P 1.51334 10.26009 1.49678 -0.001345 0.001587 -0.001682 -P 10.26009 1.51334 1.49678 0.001587 -0.001345 -0.001682 -P 1.48215 7.2952 4.36928 0.000425 -0.001005 0.006095 -P 1.4567 4.39976 7.33035 0.001687 -0.001585 -0.001729 -P 7.2952 1.48215 4.36928 -0.001005 0.000425 0.006095 -P 4.39976 1.4567 7.33035 -0.001585 0.001687 -0.001729 -P 7.30422 4.3446 1.49575 -0.001272 0.002297 -0.0024 -P 4.3446 7.30422 1.49575 0.002297 -0.001272 -0.0024 -P 10.26875 4.37409 4.36955 0.0002 0.001491 0.00475 -P 4.37409 10.26875 4.36955 0.001491 0.0002 0.00475 -P 4.37944 4.37944 10.23888 0.000764 0.000764 0.002783 -P 1.47629 1.47629 4.38762 0.001955 0.001955 0.003458 -P 1.46285 4.39346 1.44972 0.000452 0.000787 -6.2e-5 -P 4.39346 1.46285 1.44972 0.000787 0.000452 -6.2e-5 -P 4.38006 4.38006 4.38727 -0.000303 -0.000303 0.005698 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22059573 stress="-1.22056 2.01635 0.10999 2.01635 -1.22056 0.10999 0.10999 0.10999 3.05376" pbc="T T T" -In 8.77742 8.77742 8.29254 -0.010454 -0.010454 -0.010911 -In 0.0563 0.0563 8.70652 -0.002939 -0.002939 0.002608 -In 0.07483 8.78898 0.03346 0.000773 -0.002064 0.005806 -In 8.78898 0.07483 0.03346 -0.002064 0.000773 0.005806 -In 0.04215 8.80551 5.76069 -0.001992 -0.001014 -0.000921 -In 11.692 5.87195 8.79157 -0.000718 0.000235 -0.001379 -In 8.80551 0.04215 5.76069 -0.001014 -0.001992 -0.000921 -In 8.77451 5.78461 0.03122 0.000747 0.004877 -0.000329 -In 5.87195 11.692 8.79157 0.000235 -0.000718 -0.001379 -In 5.78461 8.77451 0.03122 0.004877 0.000747 -0.000329 -In 8.75857 5.81398 5.76049 -0.000534 0.001215 -0.000986 -In 5.81398 8.75857 5.76049 0.001215 -0.000534 -0.000986 -In 5.79927 5.79927 8.70718 -0.001229 -0.001229 0.002968 -In 2.92847 8.78208 8.75345 7.4e-5 -0.001056 -0.001044 -In 8.78208 2.92847 8.75345 -0.001056 7.4e-5 -0.001044 -In 8.78241 8.78241 2.87293 -0.000793 -0.000793 -0.000593 -In 2.93398 0.00185 11.69509 0.001398 0.001058 0.001143 -In 0.00185 2.93398 11.69509 0.001058 0.001398 0.001143 -In 0.02332 0.02332 2.90967 0.001348 0.001348 -0.001464 -In 2.93967 0.01818 5.84757 -0.000268 0.001961 -0.00091 -In 0.01818 2.93967 5.84757 0.001961 -0.000268 -0.00091 -In 2.92258 5.85482 11.69557 -0.00033 -0.002532 0.000757 -In 11.7046 5.85884 2.91344 -0.000257 0.000498 -0.003582 -In 5.85482 2.92258 11.69557 -0.002532 -0.00033 0.000757 -In 5.85884 11.7046 2.91344 0.000498 -0.000257 -0.003582 -In 2.91684 5.83821 5.84756 -0.001675 -0.001626 -0.002713 -In 5.83821 2.91684 5.84756 -0.001626 -0.001675 -0.002713 -In 5.83344 5.83344 2.9098 -0.000719 -0.000719 -0.001638 -In 2.9282 2.9282 8.779 -0.00221 -0.00221 -0.005725 -In 2.92881 8.78165 2.95071 -0.000391 0.000116 -0.002542 -In 8.78165 2.92881 2.95071 0.000116 -0.000391 -0.002542 -In 2.92821 2.92821 2.90488 -0.00083 -0.00083 -0.003655 -P 8.7882 8.7882 10.6742 0.013259 0.013259 0.003758 -P 10.45567 10.45567 10.39863 0.003696 0.003696 0.011604 -P 10.32099 7.24242 7.14304 -0.002859 0.000963 2.4e-5 -P 7.24242 10.32099 7.14304 0.000963 -0.002859 2.4e-5 -P 7.11116 7.11116 10.39088 0.001961 0.001961 -0.007503 -P 1.47292 10.24072 7.27796 0.00057 -0.000823 -0.003916 -P 1.47085 7.32689 10.22426 -0.000674 -0.000288 0.001945 -P 10.24072 1.47292 7.27796 -0.000823 0.00057 -0.003916 -P 10.25899 7.30526 1.43839 -0.000304 -0.000168 -0.000596 -P 7.32689 1.47085 10.22426 -0.000288 -0.000674 0.001945 -P 7.30526 10.25899 1.43839 -0.000168 -0.000304 -0.000596 -P 10.25004 10.25004 4.33345 -0.000602 -0.000602 0.003024 -P 10.2371 4.38588 10.22427 0.000513 0.001006 0.003841 -P 4.38588 10.2371 10.22427 0.001006 0.000513 0.003841 -P 7.31453 7.31453 4.33338 -0.000699 -0.000699 0.002962 -P 7.32294 4.38339 7.27779 -3.0e-5 0.000217 -0.002881 -P 4.38339 7.32294 7.27779 0.000217 -3.0e-5 -0.002881 -P 1.47604 1.47604 10.23847 -0.002525 -0.002525 0.001945 -P 1.51338 10.25994 1.4967 -0.000897 0.001115 -0.000114 -P 10.25994 1.51338 1.4967 0.001115 -0.000897 -0.000114 -P 1.48192 7.2952 4.36976 -2.2e-5 -0.001609 0.004454 -P 1.45701 4.39938 7.33034 0.001383 -0.000717 -0.002394 -P 7.2952 1.48192 4.36976 -0.001609 -2.2e-5 0.004454 -P 4.39938 1.45701 7.33034 -0.000717 0.001383 -0.002394 -P 7.30461 4.34481 1.49546 -0.001476 0.002346 -0.002173 -P 4.34481 7.30461 1.49546 0.002346 -0.001476 -0.002173 -P 10.26866 4.37409 4.37 0.000867 0.001914 0.004053 -P 4.37409 10.26866 4.37 0.001914 0.000867 0.004053 -P 4.3795 4.3795 10.2389 -0.000426 -0.000426 0.003145 -P 1.47629 1.47629 4.38738 0.001516 0.001516 0.002864 -P 1.46289 4.39338 1.44953 0.000351 0.001313 0.000309 -P 4.39338 1.46289 1.44953 0.001313 0.000351 0.000309 -P 4.38008 4.38008 4.38694 0.000459 0.000459 0.004909 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22100009 stress="-1.22604 1.99971 0.18691 1.99971 -1.22604 0.18691 0.18691 0.18691 3.01259" pbc="T T T" -In 8.77383 8.77383 8.29609 -0.016804 -0.016804 -0.004976 -In 0.0552 0.0552 8.70678 -0.002798 -0.002798 0.000405 -In 0.07617 8.78795 0.03261 0.003696 -0.001286 0.010824 -In 8.78795 0.07617 0.03261 -0.001286 0.003696 0.010824 -In 0.04062 8.80546 5.76218 5.0e-5 -0.002238 -0.005578 -In 11.69331 5.87085 8.79101 -0.002529 0.000128 -0.000956 -In 8.80546 0.04062 5.76218 -0.002238 5.0e-5 -0.005578 -In 8.7752 5.78531 0.02887 -0.000931 0.003707 -0.000429 -In 5.87085 11.69331 8.79101 0.000128 -0.002529 -0.000956 -In 5.78531 8.7752 0.02887 0.003707 -0.000931 -0.000429 -In 8.7587 5.81511 5.76186 0.000294 -0.001005 -0.007594 -In 5.81511 8.7587 5.76186 -0.001005 0.000294 -0.007594 -In 5.79943 5.79943 8.70757 -0.005554 -0.005554 0.001054 -In 2.92856 8.782 8.75218 0.001369 -0.00102 0.001121 -In 8.782 2.92856 8.75218 -0.00102 0.001369 0.001121 -In 8.78255 8.78255 2.87088 -0.000822 -0.000822 0.00513 -In 2.93364 0.00174 11.69512 0.002535 -0.000896 7.3e-5 -In 0.00174 2.93364 11.69512 -0.000896 0.002535 7.3e-5 -In 0.02306 0.02306 2.90907 0.001088 0.001088 -0.000281 -In 2.93878 0.01871 5.84771 0.002116 -0.001589 -0.001851 -In 0.01871 2.93878 5.84771 -0.001589 0.002116 -0.001851 -In 2.92303 5.85493 11.69565 2.6e-5 -0.000872 0.001273 -In 11.70462 5.85812 2.91325 -0.000881 0.002349 0.00266 -In 5.85493 2.92303 11.69565 -0.000872 2.6e-5 0.001273 -In 5.85812 11.70462 2.91325 0.002349 -0.000881 0.00266 -In 2.91745 5.83766 5.84738 -0.003957 -0.000529 -0.002989 -In 5.83766 2.91745 5.84738 -0.000529 -0.003957 -0.002989 -In 5.83397 5.83397 2.90878 -0.001185 -0.001185 0.000876 -In 2.92769 2.92769 8.78053 -0.002199 -0.002199 -0.005997 -In 2.92875 8.78149 2.95166 -0.00014 3.7e-5 -0.003313 -In 8.78149 2.92875 2.95166 3.7e-5 -0.00014 -0.003313 -In 2.9282 2.9282 2.90424 -0.000785 -0.000785 -0.00237 -P 8.79234 8.79234 10.67843 0.02256 0.02256 -0.00444 -P 10.45554 10.45554 10.40059 0.008361 0.008361 0.019717 -P 10.32025 7.24276 7.14569 -0.002814 -0.001302 -0.003816 -P 7.24276 10.32025 7.14569 -0.001302 -0.002814 -0.003816 -P 7.11265 7.11265 10.38738 0.001786 0.001786 -0.011656 -P 1.47205 10.24091 7.27824 0.003288 -0.002135 -0.006639 -P 1.47159 7.32637 10.22317 0.000808 -0.000292 0.002891 -P 10.24091 1.47205 7.27824 -0.002135 0.003288 -0.006639 -P 10.25978 7.30461 1.43714 -0.001332 0.00079 0.004124 -P 7.32637 1.47159 10.22317 -0.000292 0.000808 0.002891 -P 7.30461 10.25978 1.43714 0.00079 -0.001332 0.004124 -P 10.24987 10.24987 4.33341 -0.002848 -0.002848 -0.00014 -P 10.23778 4.38529 10.22306 -0.001023 0.000264 0.006211 -P 4.38529 10.23778 10.22306 0.000264 -0.001023 0.006211 -P 7.31496 7.31496 4.33319 0.000518 0.000518 0.001641 -P 7.32239 4.38392 7.27758 0.000995 -0.002155 -0.002643 -P 4.38392 7.32239 7.27758 -0.002155 0.000995 -0.002643 -P 1.47465 1.47465 10.23855 -0.000362 -0.000362 0.003891 -P 1.51351 10.2595 1.49644 0.000401 -0.00034 0.004553 -P 10.2595 1.51351 1.49644 -0.00034 0.000401 0.004553 -P 1.48124 7.29519 4.37117 -0.001367 -0.003479 -0.000539 -P 1.45794 4.39822 7.33028 0.000452 0.001843 -0.004443 -P 7.29519 1.48124 4.37117 -0.003479 -0.001367 -0.000539 -P 4.39822 1.45794 7.33028 0.001843 0.000452 -0.004443 -P 7.30576 4.34544 1.4946 -0.002165 0.002458 -0.001507 -P 4.34544 7.30576 1.4946 0.002458 -0.002165 -0.001507 -P 10.26839 4.37409 4.37134 0.002849 0.00316 0.001867 -P 4.37409 10.26839 4.37134 0.00316 0.002849 0.001867 -P 4.37969 4.37969 10.23895 -0.004053 -0.004053 0.004178 -P 1.47629 1.47629 4.38667 0.000175 0.000175 0.001084 -P 1.46302 4.39316 1.44893 2.1e-5 0.002851 0.001361 -P 4.39316 1.46302 1.44893 0.002851 2.1e-5 0.001361 -P 4.38013 4.38013 4.38596 0.002714 0.002714 0.002565 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22168228 stress="-1.22733 1.9707 0.34047 1.9707 -1.22733 0.34047 0.34047 0.34047 2.92668" pbc="T T T" -In 8.76663 8.76663 8.30318 -0.031779 -0.031779 0.010233 -In 0.05301 0.05301 8.70732 -0.003203 -0.003203 -0.003463 -In 0.07885 8.7859 0.03091 0.010796 -0.00043 0.020248 -In 8.7859 0.07885 0.03091 -0.00043 0.010796 0.020248 -In 0.03755 8.80538 5.76515 0.003378 -0.004755 -0.01389 -In 11.69591 5.86866 8.78989 -0.005241 -0.000718 -0.000678 -In 8.80538 0.03755 5.76515 -0.004755 0.003378 -0.01389 -In 8.77656 5.7867 0.02418 -0.0037 0.001767 -0.001857 -In 5.86866 11.69591 8.78989 -0.000718 -0.005241 -0.000678 -In 5.7867 8.77656 0.02418 0.001767 -0.0037 -0.001857 -In 8.75895 5.81738 5.7646 0.002112 -0.004475 -0.019475 -In 5.81738 8.75895 5.7646 -0.004475 0.002112 -0.019475 -In 5.79975 5.79975 8.70836 -0.014119 -0.014119 -0.001922 -In 2.92872 8.78183 8.74965 0.004061 -0.001021 0.004135 -In 8.78183 2.92872 8.74965 -0.001021 0.004061 0.004135 -In 8.78284 8.78284 2.8668 -0.000795 -0.000795 0.015511 -In 2.93297 0.00152 11.69517 0.004288 -0.00488 -0.002119 -In 0.00152 2.93297 11.69517 -0.00488 0.004288 -0.002119 -In 0.02253 0.02253 2.90787 0.000323 0.000323 0.001449 -In 2.93701 0.01978 5.84798 0.006193 -0.008204 -0.003572 -In 0.01978 2.93701 5.84798 -0.008204 0.006193 -0.003572 -In 2.92394 5.85517 11.6958 0.00132 0.002532 0.002252 -In 11.70468 5.85669 2.91288 -0.002047 0.005333 0.014951 -In 5.85517 2.92394 11.6958 0.002532 0.00132 0.002252 -In 5.85669 11.70468 2.91288 0.005333 -0.002047 0.014951 -In 2.91866 5.83655 5.84704 -0.008046 0.001328 -0.003594 -In 5.83655 2.91866 5.84704 0.001328 -0.008046 -0.003594 -In 5.83501 5.83501 2.90675 -0.001495 -0.001495 0.00488 -In 2.92666 2.92666 8.78357 -0.00246 -0.00246 -0.005328 -In 2.92863 8.78115 2.95357 0.000288 -0.000186 -0.003786 -In 8.78115 2.92863 2.95357 -0.000186 0.000288 -0.003786 -In 2.92819 2.92819 2.90297 -0.000672 -0.000672 -0.000263 -P 8.80061 8.80061 10.68687 0.040612 0.040612 -0.021491 -P 10.45529 10.45529 10.40451 0.018778 0.018778 0.035568 -P 10.31876 7.24345 7.15101 -0.002597 -0.005575 -0.011182 -P 7.24345 10.31876 7.15101 -0.005575 -0.002597 -0.011182 -P 7.11563 7.11563 10.38037 0.001074 0.001074 -0.021462 -P 1.47031 10.24129 7.27878 0.008722 -0.004792 -0.01206 -P 1.47306 7.32534 10.22101 0.00384 -0.000269 0.004804 -P 10.24129 1.47031 7.27878 -0.004792 0.008722 -0.01206 -P 10.26138 7.30332 1.43464 -0.00338 0.002715 0.013456 -P 7.32534 1.47306 10.22101 -0.000269 0.00384 0.004804 -P 7.30332 10.26138 1.43464 0.002715 -0.00338 0.013456 -P 10.24953 10.24953 4.33332 -0.007291 -0.007291 -0.006403 -P 10.23914 4.38409 10.22064 -0.004109 -0.001172 0.01099 -P 4.38409 10.23914 10.22064 -0.001172 -0.004109 0.01099 -P 7.31583 7.31583 4.33283 0.002981 0.002981 -0.000973 -P 7.32127 4.385 7.27714 0.003096 -0.006818 -0.00216 -P 4.385 7.32127 7.27714 -0.006818 0.003096 -0.00216 -P 1.47187 1.47187 10.23871 0.004087 0.004087 0.007799 -P 1.51377 10.25861 1.49593 0.003001 -0.00328 0.013898 -P 10.25861 1.51377 1.49593 -0.00328 0.003001 0.013898 -P 1.47988 7.29518 4.374 -0.003948 -0.007194 -0.010506 -P 1.45982 4.39592 7.33016 -0.001327 0.00693 -0.008505 -P 7.29518 1.47988 4.374 -0.007194 -0.003948 -0.010506 -P 4.39592 1.45982 7.33016 0.00693 -0.001327 -0.008505 -P 7.30806 4.3467 1.49286 -0.003492 0.002776 -0.000237 -P 4.3467 7.30806 1.49286 0.002776 -0.003492 -0.000237 -P 10.26785 4.37409 4.37403 0.006846 0.005663 -0.002505 -P 4.37409 10.26785 4.37403 0.005663 0.006846 -0.002505 -P 4.38006 4.38006 10.23907 -0.011468 -0.011468 0.006172 -P 1.47629 1.47629 4.38523 -0.002478 -0.002478 -0.002465 -P 1.46327 4.39272 1.44774 -0.000636 0.005973 0.003526 -P 4.39272 1.46327 1.44774 0.005973 -0.000636 0.003526 -P 4.38023 4.38023 4.38401 0.007241 0.007241 -0.002104 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22252278 stress="-1.21179 1.93085 0.64755 1.93085 -1.21179 0.64756 0.64755 0.64756 2.71834" pbc="T T T" -In 8.75224 8.75224 8.31736 -0.06188 -0.06188 0.046163 -In 0.04863 0.04863 8.70838 -0.003437 -0.003437 -0.010477 -In 0.08422 8.78179 0.02751 0.025217 0.002364 0.03993 -In 8.78179 0.08422 0.02751 0.002364 0.025217 0.03993 -In 0.03141 8.8052 5.77109 0.010152 -0.010168 -0.030403 -In 11.70113 5.86428 8.78766 -0.011488 -0.001571 -0.000514 -In 8.8052 0.03141 5.77109 -0.010168 0.010152 -0.030403 -In 8.77928 5.78948 0.0148 -0.009358 -0.002741 -0.002999 -In 5.86428 11.70113 8.78766 -0.001571 -0.011488 -0.000514 -In 5.78948 8.77928 0.0148 -0.002741 -0.009358 -0.002999 -In 8.75946 5.82192 5.77009 0.005661 -0.011751 -0.043432 -In 5.82192 8.75946 5.77009 -0.011751 0.005661 -0.043432 -In 5.80038 5.80038 8.70994 -0.031883 -0.031883 -0.006299 -In 2.92905 8.78149 8.74459 0.009357 -0.000987 0.010445 -In 8.78149 2.92905 8.74459 -0.000987 0.009357 0.010445 -In 8.78342 8.78342 2.85863 -0.000831 -0.000831 0.037187 -In 2.93163 0.00108 11.69527 0.007898 -0.012437 -0.006766 -In 0.00108 2.93163 11.69527 -0.012437 0.007898 -0.006766 -In 0.02148 0.02148 2.90546 -0.001084 -0.001084 0.005386 -In 2.93346 0.0219 5.84853 0.014718 -0.021706 -0.006997 -In 0.0219 2.93346 5.84853 -0.021706 0.014718 -0.006997 -In 2.92575 5.85563 11.69612 0.003709 0.008854 0.00386 -In 11.7048 5.85382 2.91214 -0.004194 0.011277 0.039516 -In 5.85563 2.92575 11.69612 0.008854 0.003709 0.00386 -In 5.85382 11.7048 2.91214 0.011277 -0.004194 0.039516 -In 2.92109 5.83433 5.84634 -0.01657 0.005371 -0.004715 -In 5.83433 2.92109 5.84634 0.005371 -0.01657 -0.004715 -In 5.83711 5.83711 2.90269 -0.002368 -0.002368 0.013639 -In 2.92459 2.92459 8.78967 -0.002866 -0.002866 -0.003831 -In 2.92839 8.78049 2.95739 0.001122 -0.000396 -0.005458 -In 8.78049 2.92839 2.95739 -0.000396 0.001122 -0.005458 -In 2.92816 2.92816 2.90043 -0.000475 -0.000475 0.004192 -P 8.81715 8.81715 10.70377 0.073323 0.073323 -0.058654 -P 10.45479 10.45479 10.41236 0.044107 0.044107 0.065424 -P 10.31577 7.24482 7.16164 -0.001599 -0.013001 -0.025013 -P 7.24482 10.31577 7.16164 -0.013001 -0.001599 -0.025013 -P 7.1216 7.1216 10.36636 -0.001781 -0.001781 -0.046422 -P 1.46683 10.24204 7.27987 0.019696 -0.010285 -0.023041 -P 1.47602 7.32329 10.21669 0.009943 -0.000224 0.008633 -P 10.24204 1.46683 7.27987 -0.010285 0.019696 -0.023041 -P 10.26456 7.30072 1.42963 -0.007635 0.006556 0.031666 -P 7.32329 1.47602 10.21669 -0.000224 0.009943 0.008633 -P 7.30072 10.26456 1.42963 0.006556 -0.007635 0.031666 -P 10.24886 10.24886 4.33314 -0.016113 -0.016113 -0.01896 -P 10.24187 4.38169 10.21581 -0.010564 -0.004018 0.020687 -P 4.38169 10.24187 10.21581 -0.004018 -0.010564 0.020687 -P 7.31756 7.31756 4.33209 0.007797 0.007797 -0.006264 -P 7.31904 4.38715 7.27628 0.007335 -0.016075 -0.001354 -P 4.38715 7.31904 7.27628 -0.016075 0.007335 -0.001354 -P 1.4663 1.4663 10.23904 0.013371 0.013371 0.015364 -P 1.51429 10.25684 1.49491 0.008034 -0.009408 0.032514 -P 10.25684 1.51429 1.49491 -0.009408 0.008034 0.032514 -P 1.47716 7.29515 4.37966 -0.008897 -0.014706 -0.03072 -P 1.46356 4.39132 7.32993 -0.004777 0.016953 -0.016693 -P 7.29515 1.47716 4.37966 -0.014706 -0.008897 -0.03072 -P 4.39132 1.46356 7.32993 0.016953 -0.004777 -0.016693 -P 7.31266 4.34921 1.48939 -0.006085 0.003487 0.001984 -P 4.34921 7.31266 1.48939 0.003487 -0.006085 0.001984 -P 10.26677 4.3741 4.37941 0.014858 0.010681 -0.011459 -P 4.3741 10.26677 4.37941 0.010681 0.014858 -0.011459 -P 4.38081 4.38081 10.2393 -0.027131 -0.027131 0.009644 -P 1.4763 1.4763 4.38235 -0.007819 -0.007819 -0.009669 -P 1.46377 4.39183 1.44537 -0.002066 0.012299 0.00786 -P 4.39183 1.46377 1.44537 0.012299 -0.002066 0.00786 -P 4.38043 4.38043 4.3801 0.01624 0.01624 -0.011484 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.19607629 stress="-1.0499 1.875 -0.16703 1.875 -1.0499 -0.16703 -0.16703 -0.16703 3.21966" pbc="T T T" -In 8.7805 8.7805 8.25159 0.001628 0.001628 0.04245 -In 0.06171 0.06171 8.71174 -0.028746 -0.028746 -0.001456 -In 0.07587 8.798 0.05784 -0.032821 -0.021417 -0.050531 -In 8.798 0.07587 0.05784 -0.021417 -0.032821 -0.050531 -In 0.06208 8.80253 5.74221 -0.033679 0.00907 0.081163 -In 11.6764 5.88483 8.79648 0.015448 -0.014649 -0.024906 -In 8.80253 0.06208 5.74221 0.00907 -0.033679 0.081163 -In 8.76424 5.77945 0.05628 0.025947 0.046025 -0.065171 -In 5.88483 11.6764 8.79648 -0.014649 0.015448 -0.024906 -In 5.77945 8.76424 0.05628 0.046025 0.025947 -0.065171 -In 8.75856 5.79421 5.74434 -0.030216 0.057563 0.087337 -In 5.79421 8.75856 5.74434 0.057563 -0.030216 0.087337 -In 5.79442 5.79442 8.71217 0.039802 0.039802 -0.003615 -In 2.92803 8.78424 8.75912 0.001316 0.002955 -0.00703 -In 8.78424 2.92803 8.75912 0.002955 0.001316 -0.00703 -In 8.78114 8.78114 2.89195 -0.003162 -0.003162 -0.03294 -In 2.92978 0.00263 11.69946 0.025009 0.007314 -0.033161 -In 0.00263 2.92978 11.69946 0.007314 0.025009 -0.033161 -In 0.01824 0.01824 2.91915 0.011381 0.011381 0.012028 -In 2.93977 0.01585 5.83333 -0.004801 0.030798 0.084526 -In 0.01585 2.93977 5.83333 0.030798 -0.004801 0.084526 -In 2.9159 5.85436 11.69762 -0.013156 -0.014535 -0.03084 -In 11.70284 5.86219 2.91971 0.027624 0.019946 -0.044533 -In 5.85436 2.9159 11.69762 -0.014535 -0.013156 -0.03084 -In 5.86219 11.70284 2.91971 0.019946 0.027624 -0.044533 -In 2.91593 5.84242 5.84181 0.005231 -0.014462 0.054721 -In 5.84242 2.91593 5.84181 -0.014462 0.005231 0.054721 -In 5.8353 5.8353 2.9206 -0.015311 -0.015311 0.039093 -In 2.93362 2.93362 8.75262 0.02599 0.02599 0.031974 -In 2.93908 8.77847 2.93803 0.033273 0.009064 0.038977 -In 8.77847 2.93908 2.93803 0.009064 0.033273 0.038977 -In 2.9299 2.9299 2.90099 0.011531 0.011531 0.011827 -P 8.78089 8.78089 10.63678 -0.004186 -0.004186 -0.031979 -P 10.45979 10.45979 10.41054 -0.014527 -0.014527 -0.003531 -P 10.3243 7.23623 7.1109 0.021134 0.012294 0.051581 -P 7.23623 10.3243 7.1109 0.012294 0.021134 0.051581 -P 7.1008 7.1008 10.41021 0.043635 0.043635 -0.002488 -P 1.47771 10.2418 7.27367 -0.019397 0.008124 0.016268 -P 1.46358 7.33474 10.23157 -0.003481 -0.003481 0.016556 -P 10.2418 1.47771 7.27367 0.008124 -0.019397 0.016268 -P 10.25247 7.3078 1.45422 0.006813 0.010738 -0.057255 -P 7.33474 1.46358 10.23157 -0.003481 -0.003481 0.016556 -P 7.3078 10.25247 1.45422 0.010738 0.006813 -0.057255 -P 10.24859 10.24859 4.34273 0.017911 0.017911 -0.013643 -P 10.2302 4.39136 10.2358 0.013101 -0.013937 0.015894 -P 4.39136 10.2302 10.2358 -0.013937 0.013101 0.015894 -P 7.31232 7.31232 4.34191 -0.008374 -0.008374 -0.011208 -P 7.32499 4.3816 7.27961 -0.022265 -0.008985 -0.00134 -P 4.3816 7.32499 7.27961 -0.008985 -0.022265 -0.00134 -P 1.48995 1.48995 10.2308 -0.038857 -0.038857 0.040789 -P 1.52061 10.26177 1.51757 -0.048977 0.056119 -0.121462 -P 10.26177 1.52061 1.51757 0.056119 -0.048977 -0.121462 -P 1.49917 7.29861 4.35192 -0.059407 -0.03271 0.05128 -P 1.44459 4.41 7.32267 0.00969 -0.007555 0.017128 -P 7.29861 1.49917 4.35192 -0.03271 -0.059407 0.05128 -P 4.41 1.44459 7.32267 -0.007555 0.00969 0.017128 -P 7.28758 4.34502 1.5061 0.027535 -0.021547 -0.060393 -P 4.34502 7.28758 1.5061 -0.021547 0.027535 -0.060393 -P 10.27108 4.37124 4.35879 -0.015462 -0.017919 -0.00483 -P 4.37124 10.27108 4.35879 -0.017919 -0.015462 -0.00483 -P 4.37736 4.37736 10.24474 -0.038558 -0.038558 -0.045902 -P 1.47698 1.47698 4.38161 0.009019 0.009019 0.008273 -P 1.45782 4.39693 1.45659 0.009133 -0.02188 -0.033493 -P 4.39693 1.45782 1.45659 -0.02188 0.009133 -0.033493 -P 4.38101 4.38101 4.38989 -0.023697 -0.023697 -0.000647 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2218095 stress="-1.09847 1.93073 1.24587 1.93073 -1.09847 1.24587 1.24587 1.24587 2.17811" pbc="T T T" -In 8.72346 8.72346 8.34572 -0.123669 -0.123669 0.138961 -In 0.03987 0.03987 8.71052 -0.004401 -0.004401 -0.020916 -In 0.09496 8.77359 0.02071 0.058037 0.009666 0.080982 -In 8.77359 0.09496 0.02071 0.009666 0.058037 0.080982 -In 0.01913 8.80485 5.78298 0.022285 -0.022315 -0.061421 -In 0.00404 5.85552 8.7832 -0.024156 -0.003008 -0.003306 -In 8.80485 0.01913 5.78298 -0.022315 0.022285 -0.061421 -In 8.78474 5.79504 -0.00397 -0.020673 -0.012396 -0.004703 -In 5.85552 0.00404 8.7832 -0.003008 -0.024156 -0.003306 -In 5.79504 8.78474 -0.00397 -0.012396 -0.020673 -0.004703 -In 8.76048 5.831 5.78106 0.01235 -0.025228 -0.08904 -In 5.831 8.76048 5.78106 -0.025228 0.01235 -0.08904 -In 5.80165 5.80165 8.71308 -0.068734 -0.068734 -0.00671 -In 2.92971 8.78082 8.73446 0.019782 -0.001024 0.021451 -In 8.78082 2.92971 8.73446 -0.001024 0.019782 0.021451 -In 8.78457 8.78457 2.84229 -0.001126 -0.001126 0.079569 -In 2.92894 0.00021 11.69547 0.014067 -0.026471 -0.016976 -In 0.00021 2.92894 11.69547 -0.026471 0.014067 -0.016976 -In 0.01937 0.01937 2.90066 -0.00421 -0.00421 0.013489 -In 2.92636 0.02616 5.84964 0.031327 -0.048359 -0.012993 -In 0.02616 2.92636 5.84964 -0.048359 0.031327 -0.012993 -In 2.92937 5.85656 11.69674 0.009333 0.020113 0.006055 -In 11.70503 5.84809 2.91065 -0.007401 0.021244 0.088363 -In 5.85656 2.92937 11.69674 0.020113 0.009333 0.006055 -In 5.84809 11.70503 2.91065 0.021244 -0.007401 0.088363 -In 2.92594 5.8299 5.84496 -0.033383 0.013413 -0.006597 -In 5.8299 2.92594 5.84496 0.013413 -0.033383 -0.006597 -In 5.8413 5.8413 2.89456 -0.003367 -0.003367 0.030733 -In 2.92046 2.92046 8.80185 -0.003793 -0.003793 0.001627 -In 2.92791 8.77915 2.96502 0.002545 -0.000541 -0.008234 -In 8.77915 2.92791 2.96502 -0.000541 0.002545 -0.008234 -In 2.92811 2.92811 2.89535 -0.000135 -0.000135 0.012828 -P 8.85023 8.85023 10.73755 0.12089 0.12089 -0.144175 -P 10.45379 10.45379 10.42807 0.116239 0.116239 0.118059 -P 10.30981 7.24756 7.18291 0.003165 -0.023013 -0.048966 -P 7.24756 10.30981 7.18291 -0.023013 0.003165 -0.048966 -P 7.13353 7.13353 10.33835 -0.014358 -0.014358 -0.112903 -P 1.45987 10.24354 7.28206 0.042085 -0.02197 -0.045291 -P 1.48192 7.31917 10.20804 0.022412 -9.7e-5 0.016592 -P 10.24354 1.45987 7.28206 -0.02197 0.042085 -0.045291 -P 10.27094 7.29553 1.41961 -0.017016 0.014578 0.066025 -P 7.31917 1.48192 10.20804 -9.7e-5 0.022412 0.016592 -P 7.29553 10.27094 1.41961 0.014578 -0.017016 0.066025 -P 10.24751 10.24751 4.33278 -0.033418 -0.033418 -0.043803 -P 10.24733 4.3769 10.20616 -0.024415 -0.009578 0.040906 -P 4.3769 10.24733 10.20616 -0.009578 -0.024415 0.040906 -P 7.32102 7.32102 4.33063 0.017039 0.017039 -0.016801 -P 7.31457 4.39145 7.27455 0.016031 -0.034327 -0.000202 -P 4.39145 7.31457 7.27455 -0.034327 0.016031 -0.000202 -P 1.45517 1.45517 10.23969 0.033826 0.033826 0.029921 -P 1.51532 10.25331 1.49287 0.017364 -0.022606 0.069447 -P 10.25331 1.51532 1.49287 -0.022606 0.017364 0.069447 -P 1.47173 7.29509 4.39099 -0.017852 -0.029886 -0.071955 -P 1.47106 4.38211 7.32947 -0.011105 0.036278 -0.032857 -P 7.29509 1.47173 4.39099 -0.029886 -0.017852 -0.071955 -P 4.38211 1.47106 7.32947 0.036278 -0.011105 -0.032857 -P 7.32187 4.35424 1.48245 -0.010906 0.005219 0.005535 -P 4.35424 7.32187 1.48245 0.005219 -0.010906 0.005535 -P 10.26462 4.37411 4.39016 0.030918 0.020819 -0.030019 -P 4.37411 10.26462 4.39016 0.020819 0.030918 -0.030019 -P 4.38231 4.38231 10.23976 -0.061373 -0.061373 0.014885 -P 1.47631 1.47631 4.3766 -0.018601 -0.018601 -0.024151 -P 1.46477 4.39006 1.44062 -0.005363 0.025246 0.016906 -P 4.39006 1.46477 1.44062 0.025246 -0.005363 0.016906 -P 4.38083 4.38083 4.37227 0.034007 0.034007 -0.030015 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22246372 stress="-1.15141 1.91775 1.03177 1.91775 -1.15141 1.03177 1.03177 1.03177 2.39391" pbc="T T T" -In 8.73393 8.73393 8.3354 -0.100315 -0.100315 0.101115 -In 0.04305 0.04305 8.70974 -0.004134 -0.004134 -0.01758 -In 0.09106 8.77657 0.02318 0.045782 0.006593 0.065667 -In 8.77657 0.09106 0.02318 0.006593 0.045782 0.065667 -In 0.0236 8.80498 5.77865 0.017839 -0.017764 -0.050147 -In 0.00025 5.85871 8.78482 -0.019202 -0.002775 -0.0019 -In 8.80498 0.0236 5.77865 -0.017764 0.017839 -0.050147 -In 8.78275 5.79302 0.00286 -0.016421 -0.008682 -0.004445 -In 5.85871 0.00025 8.78482 -0.002775 -0.019202 -0.0019 -In 5.79302 8.78275 0.00286 -0.008682 -0.016421 -0.004445 -In 8.76011 5.8277 5.77707 0.010036 -0.020272 -0.072468 -In 5.8277 8.76011 5.77707 -0.020272 0.010036 -0.072468 -In 5.80119 5.80119 8.71194 -0.055055 -0.055055 -0.007592 -In 2.92947 8.78106 8.73814 0.016018 -0.001027 0.017495 -In 8.78106 2.92947 8.73814 -0.001027 0.016018 0.017495 -In 8.78415 8.78415 2.84823 -0.001012 -0.001012 0.064098 -In 2.92992 0.00053 11.6954 0.011812 -0.021599 -0.013095 -In 0.00053 2.92992 11.6954 -0.021599 0.011812 -0.013095 -In 0.02013 0.02013 2.90241 -0.003085 -0.003085 0.010406 -In 2.92895 0.02461 5.84923 0.025183 -0.038632 -0.010916 -In 0.02461 2.92895 5.84923 -0.038632 0.025183 -0.010916 -In 2.92806 5.85622 11.69652 0.007292 0.016224 0.005427 -In 11.70495 5.85018 2.91119 -0.006444 0.017701 0.070609 -In 5.85622 2.92806 11.69652 0.016224 0.007292 0.005427 -In 5.85018 11.70495 2.91119 0.017701 -0.006444 0.070609 -In 2.92417 5.83151 5.84546 -0.027175 0.010374 -0.005971 -In 5.83151 2.92417 5.84546 0.010374 -0.027175 -0.005971 -In 5.83978 5.83978 2.89752 -0.003033 -0.003033 0.024453 -In 2.92196 2.92196 8.79742 -0.00351 -0.00351 -0.000557 -In 2.92809 8.77964 2.96224 0.002046 -0.000506 -0.007078 -In 8.77964 2.92809 2.96224 -0.000506 0.002046 -0.007078 -In 2.92813 2.92813 2.8972 -0.000262 -0.000262 0.009596 -P 8.83819 8.83819 10.72526 0.106962 0.106962 -0.111487 -P 10.45416 10.45416 10.42235 0.086294 0.086294 0.100058 -P 10.31198 7.24656 7.17517 0.000934 -0.020216 -0.040751 -P 7.24656 10.31198 7.17517 -0.020216 0.000934 -0.040751 -P 7.12919 7.12919 10.34854 -0.008707 -0.008707 -0.086692 -P 1.4624 10.24299 7.28127 0.033813 -0.017639 -0.0371 -P 1.47978 7.32067 10.21118 0.017832 -0.000172 0.013669 -P 10.24299 1.4624 7.28127 -0.017639 0.033813 -0.0371 -P 10.26862 7.29741 1.42326 -0.01345 0.011557 0.053884 -P 7.32067 1.47978 10.21118 -0.000172 0.017832 0.013669 -P 7.29741 10.26862 1.42326 0.011557 -0.01345 0.053884 -P 10.248 10.248 4.33291 -0.027195 -0.027195 -0.03476 -P 10.24534 4.37865 10.20967 -0.019244 -0.007582 0.033419 -P 4.37865 10.24534 10.20967 -0.007582 -0.019244 0.033419 -P 7.31976 7.31976 4.33116 0.01373 0.01373 -0.012939 -P 7.31619 4.38988 7.27518 0.012821 -0.027704 -0.000504 -P 4.38988 7.31619 7.27518 -0.027704 0.012821 -0.000504 -P 1.45922 1.45922 10.23945 0.026075 0.026075 0.02474 -P 1.51495 10.25459 1.49361 0.014083 -0.017672 0.056088 -P 10.25459 1.51495 1.49361 -0.017672 0.014083 0.056088 -P 1.4737 7.29511 4.38687 -0.014742 -0.024377 -0.056778 -P 1.46833 4.38546 7.32964 -0.008907 0.029341 -0.026962 -P 7.29511 1.4737 4.38687 -0.024377 -0.014742 -0.056778 -P 4.38546 1.46833 7.32964 0.029341 -0.008907 -0.026962 -P 7.31852 4.35241 1.48498 -0.00924 0.00455 0.004378 -P 4.35241 7.31852 1.48498 0.00455 -0.00924 0.004378 -P 10.2654 4.37411 4.38625 0.025063 0.017077 -0.023125 -P 4.37411 10.2654 4.38625 0.017077 0.025063 -0.023125 -P 4.38176 4.38176 10.23959 -0.048525 -0.048525 0.01328 -P 1.4763 1.4763 4.37869 -0.014676 -0.014676 -0.018822 -P 1.46441 4.39071 1.44235 -0.004105 0.020469 0.013585 -P 4.39071 1.46441 1.44235 0.020469 -0.004105 0.013585 -P 4.38068 4.38068 4.37512 0.027561 0.027561 -0.023277 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20520397 stress="-1.06098 1.96077 -0.06919 1.96077 -1.06098 -0.06919 -0.06919 -0.06919 3.27084" pbc="T T T" -In 8.78058 8.78058 8.25345 0.005041 0.005041 0.013657 -In 0.06023 0.06023 8.71174 -0.023182 -0.023182 0.011746 -In 0.07412 8.79698 0.05529 -0.022098 -0.0141 -0.044183 -In 8.79698 0.07412 0.05529 -0.0141 -0.022098 -0.044183 -In 0.06038 8.80291 5.74651 -0.02941 0.013225 0.049609 -In 11.67726 5.884 8.79506 0.016891 -0.016205 0.000148 -In 8.80291 0.06038 5.74651 0.013225 -0.02941 0.049609 -In 8.76555 5.78198 0.05287 0.021755 0.023608 -0.045238 -In 5.884 11.67726 8.79506 -0.016205 0.016891 0.000148 -In 5.78198 8.76555 0.05287 0.023608 0.021755 -0.045238 -In 8.75708 5.79731 5.74909 -0.007222 0.034345 0.048988 -In 5.79731 8.75708 5.74909 0.034345 -0.007222 0.048988 -In 5.79662 5.79662 8.71209 0.025052 0.025052 0.01387 -In 2.92793 8.78425 8.75856 0.0006 0.003531 0.005315 -In 8.78425 2.92793 8.75856 0.003531 0.0006 0.005315 -In 8.781 8.781 2.88939 0.001155 0.001155 -0.015897 -In 2.93114 0.00298 11.69766 0.013716 0.012391 -0.024399 -In 0.00298 2.93114 11.69766 0.012391 0.013716 -0.024399 -In 0.01913 0.01913 2.91854 0.012121 0.012121 0.011299 -In 2.93929 0.01778 5.83815 0.001887 0.010689 0.040711 -In 0.01778 2.93929 5.83815 0.010689 0.001887 0.040711 -In 2.91506 5.85355 11.69614 -0.003063 -0.015472 -0.02716 -In 11.70439 5.86334 2.91646 0.008769 0.000442 -0.022228 -In 5.85355 2.91506 11.69614 -0.015472 -0.003063 -0.02716 -In 5.86334 11.70439 2.91646 0.000442 0.008769 -0.022228 -In 2.91569 5.84121 5.8441 0.004277 -0.008999 0.035718 -In 5.84121 2.91569 5.8441 -0.008999 0.004277 0.035718 -In 5.83419 5.83419 2.92148 -0.013517 -0.013517 0.015354 -In 2.93395 2.93395 8.75313 0.003903 0.003903 0.049024 -In 2.93908 8.77883 2.93892 0.001353 0.013312 0.022987 -In 8.77883 2.93908 2.93892 0.013312 0.001353 0.022987 -In 2.93027 2.93027 2.90097 0.004891 0.004891 0.011492 -P 8.78068 8.78068 10.63533 0.001873 0.001873 0.00559 -P 10.45894 10.45894 10.41036 -0.010498 -0.010498 -0.020385 -P 10.32529 7.23692 7.11368 0.005362 0.010417 0.050796 -P 7.23692 10.32529 7.11368 0.010417 0.005362 0.050796 -P 7.10312 7.10312 10.41006 0.025387 0.025387 -0.024334 -P 1.4767 10.24223 7.27449 -0.012034 0.004646 0.022872 -P 1.4635 7.33451 10.23239 -0.005035 -0.005937 -0.006301 -P 10.24223 1.4767 7.27449 0.004646 -0.012034 0.022872 -P 10.25278 7.30834 1.4512 0.004896 0.00777 -0.040925 -P 7.33451 1.4635 10.23239 -0.005937 -0.005035 -0.006301 -P 7.30834 10.25278 1.4512 0.00777 0.004896 -0.040925 -P 10.24913 10.24913 4.34291 0.010985 0.010985 -0.015084 -P 10.23117 4.39062 10.23686 0.006817 -0.002382 -0.014171 -P 4.39062 10.23117 10.23686 -0.002382 0.006817 -0.014171 -P 7.31225 7.31225 4.34217 -0.005089 -0.005089 -0.015946 -P 7.32419 4.3815 7.2799 -0.018363 -0.00917 0.006257 -P 4.3815 7.32419 7.2799 -0.00917 -0.018363 0.006257 -P 1.48775 1.48775 10.23289 -0.018471 -0.018471 0.002803 -P 1.51795 10.26464 1.51102 -0.018915 0.014261 -0.065781 -P 10.26464 1.51795 1.51102 0.014261 -0.018915 -0.065781 -P 1.49581 7.29668 4.35585 -0.031482 -0.007001 0.027487 -P 1.4454 4.40936 7.32357 0.012297 -0.004962 0.027685 -P 7.29668 1.49581 4.35585 -0.007001 -0.031482 0.027487 -P 4.40936 1.4454 7.32357 -0.004962 0.012297 0.027685 -P 7.28829 4.34479 1.50199 0.027471 -0.013341 -0.032669 -P 4.34479 7.28829 1.50199 -0.013341 0.027471 -0.032669 -P 10.27105 4.37165 4.36025 -0.009008 -0.005173 0.005053 -P 4.37165 10.27105 4.36025 -0.005173 -0.009008 0.005053 -P 4.37641 4.37641 10.24324 -0.019561 -0.019561 -0.04486 -P 1.47782 1.47782 4.38279 0.004282 0.004282 0.008949 -P 1.4584 4.39575 1.45478 0.009679 -0.014942 -0.023647 -P 4.39575 1.4584 1.45478 -0.014942 0.009679 -0.023647 -P 4.37967 4.37967 4.39114 -0.014463 -0.014463 -0.001125 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20973328 stress="-1.05966 2.06422 0.04894 2.06422 -1.05966 0.04894 0.04894 0.04894 3.34201" pbc="T T T" -In 8.78067 8.78067 8.2558 0.009413 0.009413 -0.022266 -In 0.05837 0.05837 8.71174 -0.016764 -0.016764 0.028187 -In 0.07193 8.7957 0.0521 -0.008966 -0.0052 -0.037049 -In 8.7957 0.07193 0.0521 -0.0052 -0.008966 -0.037049 -In 0.05825 8.80338 5.7519 -0.02432 0.018612 0.010823 -In 11.67834 5.88297 8.79328 0.019127 -0.018622 0.030891 -In 8.80338 0.05825 5.7519 0.018612 -0.02432 0.010823 -In 8.7672 5.78515 0.0486 0.017125 -0.004147 -0.021277 -In 5.88297 11.67834 8.79328 -0.018622 0.019127 0.030891 -In 5.78515 8.7672 0.0486 -0.004147 0.017125 -0.021277 -In 8.75522 5.8012 5.75505 0.020605 0.006438 0.00272 -In 5.8012 8.75522 5.75505 0.006438 0.020605 0.00272 -In 5.79939 5.79939 8.71198 0.007077 0.007077 0.035378 -In 2.92779 8.78427 8.75785 -0.000387 0.004238 0.020469 -In 8.78427 2.92779 8.75785 0.004238 -0.000387 0.020469 -In 8.78084 8.78084 2.88618 0.006424 0.006424 0.004708 -In 2.93286 0.00341 11.69541 1.6e-5 0.01894 -0.014003 -In 0.00341 2.93286 11.69541 0.01894 1.6e-5 -0.014003 -In 0.02026 0.02026 2.91777 0.013358 0.013358 0.009916 -In 2.9387 0.0202 5.84419 0.009695 -0.014044 -0.01287 -In 0.0202 2.9387 5.84419 -0.014044 0.009695 -0.01287 -In 2.91401 5.85253 11.69428 0.009428 -0.016842 -0.022975 -In 11.70634 5.86479 2.91237 -0.014013 -0.023235 0.004944 -In 5.85253 2.91401 11.69428 -0.016842 0.009428 -0.022975 -In 5.86479 11.70634 2.91237 -0.023235 -0.014013 0.004944 -In 2.91539 5.83971 5.84698 0.003002 -0.002375 0.012547 -In 5.83971 2.91539 5.84698 -0.002375 0.003002 0.012547 -In 5.8328 5.8328 2.92259 -0.011731 -0.011731 -0.013724 -In 2.93437 2.93437 8.75378 -0.02338 -0.02338 0.070111 -In 2.93909 8.77928 2.94004 -0.036932 0.018247 0.003832 -In 8.77928 2.93909 2.94004 0.018247 -0.036932 0.003832 -In 2.93074 2.93074 2.90093 -0.003208 -0.003208 0.011044 -P 8.78043 8.78043 10.63352 0.009604 0.009604 0.053393 -P 10.45786 10.45786 10.41012 -0.005521 -0.005521 -0.041537 -P 10.32653 7.2378 7.11717 -0.014567 0.007937 0.049848 -P 7.2378 10.32653 7.11717 0.007937 -0.014567 0.049848 -P 7.10603 7.10603 10.40987 0.002334 0.002334 -0.05183 -P 1.47544 10.24276 7.27553 -0.00276 0.000292 0.031104 -P 1.46339 7.33422 10.23343 -0.006991 -0.00903 -0.034963 -P 10.24276 1.47544 7.27553 0.000292 -0.00276 0.031104 -P 10.25316 7.30901 1.44741 0.002428 0.003983 -0.020361 -P 7.33422 1.46339 10.23343 -0.00903 -0.006991 -0.034963 -P 7.30901 10.25316 1.44741 0.003983 0.002428 -0.020361 -P 10.24981 10.24981 4.34314 0.002377 0.002377 -0.016729 -P 10.23237 4.38969 10.23819 -0.001321 0.012249 -0.051936 -P 4.38969 10.23237 10.23819 0.012249 -0.001321 -0.051936 -P 7.31216 7.31216 4.34249 -0.001037 -0.001037 -0.021683 -P 7.32319 4.38136 7.28027 -0.013476 -0.009411 0.015761 -P 4.38136 7.32319 7.28027 -0.009411 -0.013476 0.015761 -P 1.485 1.485 10.23552 0.006702 0.006702 -0.044498 -P 1.51461 10.26823 1.50283 0.017235 -0.036769 0.002843 -P 10.26823 1.51461 1.50283 -0.036769 0.017235 0.002843 -P 1.4916 7.29426 4.36077 0.002768 0.024295 -0.001782 -P 1.44641 4.40856 7.32469 0.015635 -0.001653 0.041036 -P 7.29426 1.4916 4.36077 0.024295 0.002768 -0.001782 -P 4.40856 1.44641 7.32469 -0.001653 0.015635 0.041036 -P 7.28917 4.3445 1.49684 0.027318 -0.003234 0.001824 -P 4.3445 7.28917 1.49684 -0.003234 0.027318 0.001824 -P 10.27101 4.37218 4.36208 -0.001052 0.01034 0.01713 -P 4.37218 10.27101 4.36208 0.01034 -0.001052 0.01713 -P 4.37522 4.37522 10.24135 0.004252 0.004252 -0.043177 -P 1.47889 1.47889 4.38426 -0.001657 -0.001657 0.009846 -P 1.45913 4.39427 1.45252 0.01036 -0.006257 -0.011287 -P 4.39427 1.45913 1.45252 -0.006257 0.01036 -0.011287 -P 4.37799 4.37799 4.3927 -0.00295 -0.00295 -0.001673 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21347777 stress="-1.04925 2.18152 0.04054 2.18152 -1.04925 0.04054 0.04054 0.04054 3.24649" pbc="T T T" -In 8.78131 8.78131 8.25501 0.006054 0.006054 0.034518 -In 0.05676 0.05676 8.71357 -0.005068 -0.005068 0.006698 -In 0.07074 8.795 0.04879 0.00157 -0.002669 -0.028483 -In 8.795 0.07074 0.04879 -0.002669 0.00157 -0.028483 -In 0.05607 8.80471 5.75412 -0.014461 0.008751 0.005958 -In 11.67989 5.88147 8.79479 0.014678 -0.010362 0.012345 -In 8.80471 0.05607 5.75412 0.008751 -0.014461 0.005958 -In 8.76878 5.78577 0.04602 0.004965 -0.006576 -0.016914 -In 5.88147 11.67989 8.79479 -0.010362 0.014678 0.012345 -In 5.78577 8.76878 0.04602 -0.006576 0.004965 -0.016914 -In 8.75603 5.80271 5.75691 0.006325 0.00343 0.002318 -In 5.80271 8.75603 5.75691 0.00343 0.006325 0.002318 -In 5.80063 5.80063 8.71425 -0.000884 -0.000884 0.004127 -In 2.92773 8.78455 8.75898 -0.001073 -0.004479 0.004225 -In 8.78455 2.92773 8.75898 -0.004479 -0.001073 0.004225 -In 8.78121 8.78121 2.88558 0.002736 0.002736 -0.001624 -In 2.93334 0.00476 11.69387 -0.003073 0.003774 -0.011452 -In 0.00476 2.93334 11.69387 0.003774 -0.003073 -0.011452 -In 0.02144 0.02144 2.9182 0.00998 0.00998 -0.01065 -In 2.93916 0.01997 5.84506 0.010462 -0.010576 -0.001676 -In 0.01997 2.93916 5.84506 -0.010576 0.010462 -0.001676 -In 2.91432 5.85115 11.69227 0.015532 -0.001751 -0.013739 -In 11.70598 5.86369 2.91154 -0.009085 -0.011767 0.006574 -In 5.85115 2.91432 11.69227 -0.001751 0.015532 -0.013739 -In 5.86369 11.70598 2.91154 -0.011767 -0.009085 0.006574 -In 2.9155 5.83913 5.8486 -0.004576 0.002047 0.003048 -In 5.83913 2.9155 5.8486 0.002047 -0.004576 0.003048 -In 5.83164 5.83164 2.92201 -0.006462 -0.006462 -0.025561 -In 2.93297 2.93297 8.75851 -0.015304 -0.015304 0.033282 -In 2.9367 8.78059 2.9406 -0.018262 0.0089 0.006515 -In 8.78059 2.9367 2.9406 0.0089 -0.018262 0.006515 -In 2.93066 2.93066 2.90164 -0.005501 -0.005501 0.005962 -P 8.78098 8.78098 10.63647 0.007039 0.007039 0.014677 -P 10.4572 10.4572 10.40737 -0.010688 -0.010688 -0.026286 -P 10.32594 7.23856 7.12139 0.001431 -0.004583 0.031788 -P 7.23856 10.32594 7.12139 -0.004583 0.001431 0.031788 -P 7.107 7.107 10.40646 0.011434 0.011434 -0.028295 -P 1.4749 10.24292 7.27784 9.1e-5 0.002288 0.017935 -P 1.46291 7.33355 10.23145 0.002651 -0.006774 -0.017243 -P 10.24292 1.4749 7.27784 0.002288 9.1e-5 0.017935 -P 10.25343 7.30945 1.44502 0.004306 -0.001561 -0.004505 -P 7.33355 1.46291 10.23145 -0.006774 0.002651 -0.017243 -P 7.30945 10.25343 1.44502 -0.001561 0.004306 -0.004505 -P 10.25016 10.25016 4.34212 0.00221 0.00221 -0.01236 -P 10.23262 4.39022 10.2352 0.002987 0.001704 -0.02607 -P 4.39022 10.23262 10.2352 0.001704 0.002987 -0.02607 -P 7.31207 7.31207 4.34118 -0.0011 -0.0011 -0.01044 -P 7.32203 4.38072 7.2814 0.000448 0.002284 0.012733 -P 4.38072 7.32203 7.2814 0.002284 0.000448 0.012733 -P 1.48466 1.48466 10.23337 -0.006164 -0.006164 -0.017075 -P 1.51478 10.26686 1.5007 0.004315 -0.016154 0.000314 -P 10.26686 1.51478 1.5007 -0.016154 0.004315 0.000314 -P 1.49059 7.29516 4.36204 -0.002297 0.013761 0.001468 -P 1.4477 4.40823 7.32766 0.009908 -0.011649 0.023843 -P 7.29516 1.49059 4.36204 0.013761 -0.002297 0.001468 -P 4.40823 1.4477 7.32766 -0.011649 0.009908 0.023843 -P 7.2912 4.34421 1.49551 0.018044 -0.005419 0.003681 -P 4.34421 7.2912 1.49551 -0.005419 0.018044 0.003681 -P 10.27093 4.373 4.3637 -0.003271 0.00302 0.007675 -P 4.373 10.27093 4.3637 0.00302 -0.003271 0.007675 -P 4.37516 4.37516 10.23802 0.007881 0.007881 -0.014336 -P 1.47908 1.47908 4.38532 -0.000243 -0.000243 0.011143 -P 1.46001 4.39345 1.45116 0.007558 -0.000929 -0.002905 -P 4.39345 1.46001 1.45116 -0.000929 0.007558 -0.002905 -P 4.37733 4.37733 4.39303 0.000196 0.000196 0.001356 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21479121 stress="-1.03471 2.29485 0.03237 2.29485 -1.03471 0.03237 0.03237 0.03237 3.15847" pbc="T T T" -In 8.78192 8.78192 8.25426 0.002822 0.002822 0.088459 -In 0.05521 0.05521 8.71533 0.00648 0.00648 -0.01428 -In 0.06958 8.79433 0.04562 0.011743 -0.000358 -0.020228 -In 8.79433 0.06958 0.04562 -0.000358 0.011743 -0.020228 -In 0.05397 8.806 5.75625 -0.005012 -0.00067 0.001369 -In 11.68137 5.88003 8.79623 0.010415 -0.002385 -0.005633 -In 8.806 0.05397 5.75625 -0.00067 -0.005012 0.001369 -In 8.77029 5.78638 0.04353 -0.00662 -0.008962 -0.012695 -In 5.88003 11.68137 8.79623 -0.002385 0.010415 -0.005633 -In 5.78638 8.77029 0.04353 -0.008962 -0.00662 -0.012695 -In 8.75682 5.80417 5.75869 -0.007347 0.000539 0.001884 -In 5.80417 8.75682 5.75869 0.000539 -0.007347 0.001884 -In 5.80182 5.80182 8.71642 -0.008786 -0.008786 -0.026203 -In 2.92767 8.78482 8.76006 -0.001778 -0.012904 -0.011406 -In 8.78482 2.92767 8.76006 -0.012904 -0.001778 -0.011406 -In 8.78156 8.78156 2.885 -0.000803 -0.000803 -0.007644 -In 2.9338 0.00606 11.69239 -0.006097 -0.010804 -0.008967 -In 0.00606 2.9338 11.69239 -0.010804 -0.006097 -0.008967 -In 0.02258 0.02258 2.91861 0.006669 0.006669 -0.030312 -In 2.93961 0.01976 5.8459 0.011173 -0.007256 0.009015 -In 0.01976 2.93961 5.8459 -0.007256 0.011173 0.009015 -In 2.91462 5.84983 11.69034 0.021362 0.012737 -0.004871 -In 11.70564 5.86263 2.91075 -0.004423 -0.000806 0.008171 -In 5.84983 2.91462 11.69034 0.012737 0.021362 -0.004871 -In 5.86263 11.70564 2.91075 -0.000806 -0.004423 0.008171 -In 2.9156 5.83857 5.85016 -0.011834 0.006256 -0.006074 -In 5.83857 2.9156 5.85016 0.006256 -0.011834 -0.006074 -In 5.83053 5.83053 2.92145 -0.001367 -0.001367 -0.036896 -In 2.93163 2.93163 8.76305 -0.007239 -0.007239 -0.002578 -In 2.9344 8.78185 2.94114 -0.000421 -8.4e-5 0.009144 -In 8.78185 2.9344 2.94114 -8.4e-5 -0.000421 0.009144 -In 2.93058 2.93058 2.90231 -0.007721 -0.007721 0.00106 -P 8.78151 8.78151 10.63931 0.004556 0.004556 -0.021763 -P 10.45656 10.45656 10.40471 -0.016012 -0.016012 -0.011497 -P 10.32536 7.23929 7.12544 0.016962 -0.016782 0.014364 -P 7.23929 10.32536 7.12544 -0.016782 0.016962 0.014364 -P 7.10794 7.10794 10.40318 0.020574 0.020574 -0.005617 -P 1.47438 10.24309 7.28006 0.002817 0.004187 0.005274 -P 1.46244 7.33291 10.22955 0.011992 -0.004483 -0.000144 -P 10.24309 1.47438 7.28006 0.004187 0.002817 0.005274 -P 10.25369 7.30988 1.44272 0.00609 -0.006899 0.01077 -P 7.33291 1.46244 10.22955 -0.004483 0.011992 -0.000144 -P 7.30988 10.25369 1.44272 -0.006899 0.00609 0.01077 -P 10.25049 10.25049 4.34114 0.002056 0.002056 -0.008133 -P 10.23287 4.39073 10.23232 0.006999 -0.008445 -0.001124 -P 4.39073 10.23287 10.23232 -0.008445 0.006999 -0.001124 -P 7.31198 7.31198 4.33991 -0.001126 -0.001126 0.00038 -P 7.32092 4.38009 7.28248 0.01383 0.013534 0.009914 -P 4.38009 7.32092 7.28248 0.013534 0.01383 0.009914 -P 1.48433 1.48433 10.23131 -0.01891 -0.01891 0.009602 -P 1.51495 10.26554 1.49865 -0.008023 0.00365 -0.002147 -P 10.26554 1.51495 1.49865 0.00365 -0.008023 -0.002147 -P 1.48962 7.29602 4.36327 -0.007103 0.00368 0.00456 -P 1.44895 4.40791 7.33053 0.004471 -0.021241 0.007284 -P 7.29602 1.48962 4.36327 0.00368 -0.007103 0.00456 -P 4.40791 1.44895 7.33053 -0.021241 0.004471 0.007284 -P 7.29314 4.34393 1.49422 0.009078 -0.007481 0.005453 -P 4.34393 7.29314 1.49422 -0.007481 0.009078 0.005453 -P 10.27085 4.37378 4.36527 -0.005347 -0.004011 -0.001408 -P 4.37378 10.27085 4.36527 -0.004011 -0.005347 -0.001408 -P 4.3751 4.3751 10.23481 0.011442 0.011442 0.01342 -P 1.47926 1.47926 4.38633 0.001123 0.001123 0.012392 -P 1.46085 4.39265 1.44984 0.004895 0.004173 0.005158 -P 4.39265 1.46085 1.44984 0.004173 0.004895 0.005158 -P 4.37669 4.37669 4.39335 0.003234 0.003234 0.004288 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21617712 stress="-1.08302 2.19358 -0.00451 2.19358 -1.08302 -0.00451 -0.00451 -0.00451 3.26871" pbc="T T T" -In 8.78244 8.78244 8.26073 0.001205 0.001205 -0.009685 -In 0.05497 0.05497 8.71507 0.003313 0.003313 -0.015183 -In 0.06994 8.79398 0.04253 0.008632 -0.003067 -0.00386 -In 8.79398 0.06994 0.04253 -0.003067 0.008632 -0.00386 -In 0.05258 8.80657 5.75738 -0.00476 -0.000656 0.004993 -In 11.68289 5.87915 8.79649 0.010436 -0.006359 -0.00678 -In 8.80657 0.05258 5.75738 -0.000656 -0.00476 0.004993 -In 8.77051 5.78597 0.04136 -0.002225 -0.006586 -0.002235 -In 5.87915 11.68289 8.79649 -0.006359 0.010436 -0.00678 -In 5.78597 8.77051 0.04136 -0.006586 -0.002225 -0.002235 -In 8.75662 5.80491 5.75969 -0.00365 0.006144 0.001635 -In 5.80491 8.75662 5.75969 0.006144 -0.00365 0.001635 -In 5.80171 5.80171 8.71544 -0.002222 -0.002222 -0.016798 -In 2.9275 8.78395 8.7597 -0.000424 -0.005379 -0.010083 -In 8.78395 2.9275 8.7597 -0.005379 -0.000424 -0.010083 -In 8.78167 8.78167 2.88414 -0.001712 -0.001712 -0.006997 -In 2.93356 0.00585 11.69098 -0.000585 -0.008996 0.004247 -In 0.00585 2.93356 11.69098 -0.008996 -0.000585 0.004247 -In 0.02364 0.02364 2.91646 0.004672 0.004672 -0.016295 -In 2.94068 0.01909 5.847 0.003059 -0.003734 0.007461 -In 0.01909 2.94068 5.847 -0.003734 0.003059 0.007461 -In 2.91642 5.85018 11.68903 0.011221 0.012062 0.00935 -In 11.70513 5.86206 2.91099 0.002628 0.000333 0.005439 -In 5.85018 2.91642 11.68903 0.012062 0.011221 0.00935 -In 5.86206 11.70513 2.91099 0.000333 0.002628 0.005439 -In 2.91474 5.83879 5.85044 -0.005307 0.005601 -0.000264 -In 5.83879 2.91474 5.85044 0.005601 -0.005307 -0.000264 -In 5.82989 5.82989 2.91833 0.000958 0.000958 -0.020308 -In 2.93042 2.93042 8.76503 -0.001876 -0.001876 0.002602 -In 2.93326 8.78245 2.94211 -0.001182 -0.000389 0.005956 -In 8.78245 2.93326 2.94211 -0.000389 -0.001182 0.005956 -In 2.92995 2.92995 2.90272 -0.004199 -0.004199 0.003795 -P 8.78212 8.78212 10.63899 0.001726 0.001726 0.058634 -P 10.45502 10.45502 10.40255 -0.002035 -0.002035 -0.011358 -P 10.3264 7.23834 7.1285 -0.003769 0.003259 0.005912 -P 7.23834 10.3264 7.1285 0.003259 -0.003769 0.005912 -P 7.10997 7.10997 10.40117 0.004326 0.004326 -0.008696 -P 1.47436 10.24349 7.28153 0.003101 -0.002427 -0.0072 -P 1.46315 7.33226 10.22863 0.01419 -0.005492 0.003771 -P 10.24349 1.47436 7.28153 -0.002427 0.003101 -0.0072 -P 10.25428 7.30956 1.44245 0.003561 -0.005113 0.000678 -P 7.33226 1.46315 10.22863 -0.005492 0.01419 0.003771 -P 7.30956 10.25428 1.44245 -0.005113 0.003561 0.000678 -P 10.25081 10.25081 4.34005 0.004733 0.004733 -0.007002 -P 10.23353 4.39032 10.23085 0.00226 -0.009568 0.003176 -P 4.39032 10.23353 10.23085 -0.009568 0.00226 0.003176 -P 7.31185 7.31185 4.33934 -0.004473 -0.004473 -0.001802 -P 7.32145 4.38084 7.28377 0.006542 0.004309 -0.005719 -P 4.38084 7.32145 7.28377 0.004309 0.006542 -0.005719 -P 1.48272 1.48272 10.23106 -0.013121 -0.013121 0.015934 -P 1.51441 10.26519 1.4975 -0.003805 0.001868 -0.00566 -P 10.26519 1.51441 1.4975 0.001868 -0.003805 -0.00566 -P 1.48861 7.29671 4.36421 -0.008804 -0.001228 0.003478 -P 1.4499 4.40611 7.33246 0.003349 -0.008466 -0.005028 -P 7.29671 1.48861 4.36421 -0.001228 -0.008804 0.003478 -P 4.40611 1.4499 7.33246 -0.008466 0.003349 -0.005028 -P 7.29477 4.34322 1.49403 0.007323 -0.004737 0.001113 -P 4.34322 7.29477 1.49403 -0.004737 0.007323 0.001113 -P 10.2704 4.37385 4.36591 -0.005872 -0.002348 0.000116 -P 4.37385 10.2704 4.36591 -0.002348 -0.005872 0.000116 -P 4.37596 4.37596 10.23431 0.004974 0.004974 0.008178 -P 1.47944 1.47944 4.38778 -0.004122 -0.004122 0.0101 -P 1.46164 4.3926 1.44961 0.000537 0.006281 -0.002383 -P 4.3926 1.46164 1.44961 0.006281 0.000537 -0.002383 -P 4.37663 4.37663 4.39384 0.006084 0.006084 -0.001341 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21628461 stress="-1.08102 2.16336 -0.01601 2.16336 -1.08102 -0.01601 -0.01601 -0.01601 3.32231" pbc="T T T" -In 8.78261 8.78261 8.26298 0.000556 0.000556 -0.044942 -In 0.05489 0.05489 8.71498 0.002227 0.002227 -0.015351 -In 0.07006 8.79386 0.04146 0.007553 -0.00386 0.00248 -In 8.79386 0.07006 0.04146 -0.00386 0.007553 0.00248 -In 0.0521 8.80676 5.75777 -0.004412 -0.000822 0.0059 -In 11.68342 5.87885 8.79658 0.010134 -0.00756 -0.007342 -In 8.80676 0.0521 5.75777 -0.000822 -0.004412 0.0059 -In 8.77058 5.78583 0.04061 -0.00085 -0.005771 0.001848 -In 5.87885 11.68342 8.79658 -0.00756 0.010134 -0.007342 -In 5.78583 8.77058 0.04061 -0.005771 -0.00085 0.001848 -In 8.75655 5.80516 5.76004 -0.00232 0.008002 0.001258 -In 5.80516 8.75655 5.76004 0.008002 -0.00232 0.001258 -In 5.80167 5.80167 8.7151 0.000149 0.000149 -0.013181 -In 2.92745 8.78365 8.75958 5.0e-5 -0.0026 -0.009595 -In 8.78365 2.92745 8.75958 -0.0026 5.0e-5 -0.009595 -In 8.78171 8.78171 2.88383 -0.002095 -0.002095 -0.006379 -In 2.93347 0.00577 11.69049 0.001406 -0.008318 0.009236 -In 0.00577 2.93347 11.69049 -0.008318 0.001406 0.009236 -In 0.02401 0.02401 2.91571 0.003755 0.003755 -0.010927 -In 2.94106 0.01886 5.84738 5.3e-5 -0.002412 0.0066 -In 0.01886 2.94106 5.84738 -0.002412 5.3e-5 0.0066 -In 2.91704 5.8503 11.68858 0.007333 0.011725 0.01462 -In 11.70495 5.86186 2.91108 0.005169 0.000744 0.004446 -In 5.8503 2.91704 11.68858 0.011725 0.007333 0.01462 -In 5.86186 11.70495 2.91108 0.000744 0.005169 0.004446 -In 2.91444 5.83886 5.85054 -0.002864 0.005304 0.001594 -In 5.83886 2.91444 5.85054 0.005304 -0.002864 0.001594 -In 5.82967 5.82967 2.91725 0.001879 0.001879 -0.01392 -In 2.93 2.93 8.76572 0.000264 0.000264 0.004033 -In 2.93287 8.78265 2.94244 -0.001241 -0.000622 0.004641 -In 8.78265 2.93287 2.94244 -0.000622 -0.001241 0.004641 -In 2.92973 2.92973 2.90286 -0.002741 -0.002741 0.004526 -P 8.78233 8.78233 10.63888 0.000704 0.000704 0.086567 -P 10.45449 10.45449 10.4018 0.002832 0.002832 -0.011391 -P 10.32676 7.23801 7.12956 -0.010802 0.010091 0.002913 -P 7.23801 10.32676 7.12956 0.010091 -0.010802 0.002913 -P 7.11068 7.11068 10.40047 -0.001273 -0.001273 -0.009794 -P 1.47435 10.24363 7.28204 0.003201 -0.004728 -0.011519 -P 1.46339 7.33203 10.22831 0.014928 -0.005806 0.005044 -P 10.24363 1.47435 7.28204 -0.004728 0.003201 -0.011519 -P 10.25449 7.30944 1.44236 0.002628 -0.004505 -0.002834 -P 7.33203 1.46339 10.22831 -0.005806 0.014928 0.005044 -P 7.30944 10.25449 1.44236 -0.004505 0.002628 -0.002834 -P 10.25092 10.25092 4.33966 0.005588 0.005588 -0.006524 -P 10.23376 4.39018 10.23034 0.000605 -0.009967 0.004665 -P 4.39018 10.23376 10.23034 -0.009967 0.000605 0.004665 -P 7.3118 7.3118 4.33914 -0.00559 -0.00559 -0.002517 -P 7.32164 4.3811 7.28421 0.004032 0.001098 -0.011082 -P 4.3811 7.32164 7.28421 0.001098 0.004032 -0.011082 -P 1.48215 1.48215 10.23098 -0.011055 -0.011055 0.018053 -P 1.51422 10.26507 1.49711 -0.002356 0.001324 -0.006943 -P 10.26507 1.51422 1.49711 0.001324 -0.002356 -0.006943 -P 1.48826 7.29695 4.36453 -0.00935 -0.002947 0.003083 -P 1.45022 4.40549 7.33313 0.002826 -0.003995 -0.009268 -P 7.29695 1.48826 4.36453 -0.002947 -0.00935 0.003083 -P 4.40549 1.45022 7.33313 -0.003995 0.002826 -0.009268 -P 7.29534 4.34297 1.49396 0.006526 -0.00374 -0.000554 -P 4.34297 7.29534 1.49396 -0.00374 0.006526 -0.000554 -P 10.27025 4.37387 4.36613 -0.006012 -0.001809 0.000626 -P 4.37387 10.27025 4.36613 -0.001809 -0.006012 0.000626 -P 4.37626 4.37626 10.23414 0.002709 0.002709 0.006369 -P 1.4795 1.4795 4.38828 -0.005906 -0.005906 0.009133 -P 1.46191 4.39258 1.44953 -0.001012 0.006951 -0.005006 -P 4.39258 1.46191 1.44953 0.006951 -0.001012 -0.005006 -P 4.37661 4.37661 4.39401 0.006995 0.006995 -0.003371 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.00941855 stress="2.28226 2.28067 0.51647 2.28067 2.28226 0.51647 0.51647 0.51647 6.97991" pbc="T T T" -In 10.43555 10.43555 10.54874 0.023965 0.023965 0.00547 -In 10.43555 7.12573 7.01254 0.011658 -0.028438 -0.024283 -In 7.12573 10.43555 7.01254 -0.028438 0.011658 -0.024283 -In 7.12573 7.12573 10.54874 -0.022517 -0.022517 0.009985 -In 1.4571 10.21025 7.30982 -0.016193 0.040128 -0.044822 -In 1.4571 7.35102 10.25145 -0.010938 -0.049043 0.017516 -In 10.21025 1.4571 7.30982 0.040128 -0.016193 -0.044822 -In 10.24564 7.31564 1.48109 -0.002947 -0.009952 -0.058964 -In 7.35102 1.4571 10.25145 -0.049043 -0.010938 0.017516 -In 7.31564 10.24564 1.48109 -0.009952 -0.002947 -0.058964 -In 10.24564 10.24564 4.37267 0.017913 0.017913 0.142283 -In 10.21025 4.39666 10.25145 0.123387 -0.003143 0.103998 -In 4.39666 10.21025 10.25145 -0.003143 0.123387 0.103998 -In 7.31564 7.31564 4.37267 -0.024806 -0.024806 0.141366 -In 7.35102 4.39666 7.30982 -0.122423 -0.000126 -0.125259 -In 4.39666 7.35102 7.30982 -0.000126 -0.122423 -0.125259 -In 1.45551 1.45551 10.23264 -0.004558 -0.004558 0.03231 -In 1.55482 10.26365 1.56242 -0.089907 0.024207 -0.15479 -In 10.26365 1.55482 1.56242 0.024207 -0.089907 -0.15479 -In 1.55482 7.29763 4.29134 -0.35541 -0.311333 0.596265 -In 1.45551 4.39825 7.32864 -0.003776 -0.031422 -0.048073 -In 7.29763 1.55482 4.29134 -0.311333 -0.35541 0.596265 -In 4.39825 1.45551 7.32864 -0.031422 -0.003776 -0.048073 -In 7.29763 4.29894 1.56242 -0.372494 0.415185 -0.466567 -In 4.29894 7.29763 1.56242 0.415185 -0.372494 -0.466567 -In 10.26365 4.29894 4.29134 0.55941 0.562565 0.816927 -In 4.29894 10.26365 4.29134 0.562565 0.55941 0.816927 -In 4.39825 4.39825 10.23264 -0.018583 -0.018583 0.036842 -In 1.46022 1.46022 4.39082 0.21026 0.21026 0.21786 -In 1.46022 4.39353 1.46294 0.050046 0.007609 -0.064465 -In 4.39353 1.46022 1.46294 0.007609 0.050046 -0.064465 -In 4.39353 4.39353 4.39082 -0.15292 -0.15292 0.210671 -P 8.78064 8.78064 9.80924 0.008499 0.008499 -0.049197 -P 8.78064 8.78064 7.75204 0.005115 0.005115 0.068442 -P 11.69201 11.69201 8.76463 0.003814 0.003814 0.033697 -P 0.11436 8.78696 0.13743 -0.022708 -0.003075 0.001405 -P 8.78696 0.11436 0.13743 -0.003075 -0.022708 0.001405 -P 0.11436 8.77432 5.71633 -0.046867 0.003517 0.050902 -P 11.69201 5.86926 8.79665 0.010364 0.000824 -0.004324 -P 8.77432 0.11436 5.71633 0.003517 -0.046867 0.050902 -P 8.77432 5.7394 0.13743 0.004798 0.045181 -0.024976 -P 5.86926 11.69201 8.79665 0.000824 0.010364 -0.004324 -P 5.7394 8.77432 0.13743 0.045181 0.004798 -0.024976 -P 8.78696 5.7394 5.71633 -0.000262 0.077711 0.084792 -P 5.7394 8.78696 5.71633 0.077711 -0.000262 0.084792 -P 5.86926 5.86926 8.76463 -0.009959 -0.009959 0.022381 -P 2.93393 8.78064 8.78064 -0.080345 0.00289 0.006851 -P 8.78064 2.93393 8.78064 0.00289 -0.080345 0.006851 -P 8.78064 8.78064 2.93461 0.004288 0.004288 -0.091491 -P 2.92973 0.00707 0.00313 0.059722 -0.099442 -0.070792 -P 0.00707 2.92973 0.00313 -0.099442 0.059722 -0.070792 -P 0.02101 0.02101 2.95715 -0.099311 -0.099311 -0.198125 -P 2.91611 11.70054 5.85982 0.036981 0.058248 0.003964 -P 11.70054 2.91611 5.85982 0.058248 0.036981 0.003964 -P 2.91611 5.86074 11.70146 0.021026 -0.034004 0.026044 -P 0.005 5.84876 2.94106 0.088937 -0.063197 -0.2343 -P 5.86074 2.91611 11.70146 -0.034004 0.021026 0.026044 -P 5.84876 0.005 2.94106 -0.063197 0.088937 -0.2343 -P 2.92973 5.84669 5.85063 0.026477 0.055156 0.123435 -P 5.84669 2.92973 5.85063 0.055156 0.026477 0.123435 -P 5.83275 5.83275 2.95715 0.095247 0.095247 -0.240262 -P 2.92283 2.92283 8.78267 0.034819 0.034819 -0.003862 -P 2.98026 8.7643 2.98433 -0.651009 0.125602 -0.705355 -P 8.7643 2.98026 2.98433 0.125602 -0.651009 -0.705355 -P 2.93487 2.93487 2.92187 -0.074438 -0.074438 0.051373 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29177828 stress="1.76991 -0.01285 -0.00641 -0.01285 1.76991 -0.00641 -0.00641 -0.00641 6.86251" pbc="T T T" -In 10.43666 10.43666 10.53776 0.005069 0.005069 -0.006797 -In 10.4349 7.12706 7.03383 0.007843 -0.006181 0.005474 -In 7.12706 10.4349 7.03383 -0.006181 0.007843 0.005474 -In 7.12717 7.12717 10.53065 -0.006608 -0.006608 -0.00314 -In 1.45653 10.22145 7.31491 0.008063 0.00508 -0.005935 -In 1.45738 7.34129 10.2508 0.009021 -0.003204 0.007472 -In 10.22145 1.45653 7.31491 0.00508 0.008063 -0.005935 -In 10.24661 7.31584 1.47522 0.012597 -0.017102 0.00605 -In 7.34129 1.45738 10.2508 -0.003204 0.009021 0.007472 -In 7.31584 10.24661 1.47522 -0.017102 0.012597 0.00605 -In 10.24896 10.24896 4.37874 0.003144 0.003144 0.008787 -In 10.2236 4.39518 10.25245 -0.001713 -0.005065 0.005551 -In 4.39518 10.2236 10.25245 -0.005065 -0.001713 0.005551 -In 7.31511 7.31511 4.3791 -0.009218 -0.009218 0.001028 -In 7.33718 4.39582 7.31392 0.001867 -0.00972 -0.005882 -In 4.39582 7.33718 7.31392 -0.00972 0.001867 -0.005882 -In 1.46065 1.46065 10.23004 -0.003509 -0.003509 0.008084 -In 1.52748 10.27606 1.52159 -0.010067 0.000338 -0.016851 -In 10.27606 1.52748 1.52159 0.000338 -0.010067 -0.016851 -In 1.52561 7.2823 4.34596 -0.007617 0.004139 0.001555 -In 1.46213 4.39034 7.34287 -0.004463 0.00032 -0.012213 -In 7.2823 1.52561 4.34596 0.004139 -0.007617 0.001555 -In 4.39034 1.46213 7.34287 0.00032 -0.004463 -0.012213 -In 7.28031 4.33156 1.51298 0.009238 0.005137 -0.00286 -In 4.33156 7.28031 1.51298 0.005137 0.009238 -0.00286 -In 10.28483 4.33574 4.35021 -0.015244 -0.002115 -0.008386 -In 4.33574 10.28483 4.35021 -0.002115 -0.015244 -0.008386 -In 4.39132 4.39132 10.22575 0.001538 0.001538 0.017128 -In 1.47637 1.47637 4.40921 -0.00215 -0.00215 0.016407 -In 1.47427 4.38008 1.44512 -0.005784 0.007998 -0.003108 -In 4.38008 1.47427 1.44512 0.007998 -0.005784 -0.003108 -In 4.37702 4.37702 4.4114 0.007349 0.007349 0.007747 -P 8.78244 8.78244 9.81094 0.002213 0.002213 -0.006626 -P 8.78261 8.78261 7.75809 0.004687 0.004687 0.016864 -P 11.69728 11.69728 8.77235 0.009681 0.009681 -0.016953 -P 0.10095 8.78019 0.11754 0.000667 -0.005798 -0.010223 -P 8.78019 0.10095 0.11754 -0.005798 0.000667 -0.010223 -P 0.09744 8.78294 5.7428 0.00364 0.001909 0.010784 -P 11.69782 5.86394 8.79623 0.007887 -0.007137 0.012155 -P 8.78294 0.09744 5.7428 0.001909 0.00364 0.010784 -P 8.78262 5.75616 0.1135 0.001862 -0.002804 -0.005086 -P 5.86394 11.69782 8.79623 -0.007137 0.007887 0.012155 -P 5.75616 8.78262 0.1135 -0.002804 0.001862 -0.005086 -P 8.77731 5.75775 5.7455 -0.001527 -0.004376 0.006033 -P 5.75775 8.77731 5.7455 -0.004376 -0.001527 0.006033 -P 5.86255 5.86255 8.7708 -0.00362 -0.00362 -0.014273 -P 2.92817 8.78112 8.78246 -0.003082 -0.00024 -0.0031 -P 8.78112 2.92817 8.78246 -0.00024 -0.003082 -0.0031 -P 8.78191 8.78191 2.92823 -0.002388 -0.002388 0.000733 -P 2.93173 0.00724 -0.0155 -0.004142 -0.008779 0.000669 -P 0.00724 2.93173 -0.0155 -0.008779 -0.004142 0.000669 -P 0.02141 0.02141 2.94497 0.003031 0.003031 -0.019473 -P 2.91895 0.01085 5.87853 0.011726 -0.009 -0.002473 -P 0.01085 2.91895 5.87853 -0.009 0.011726 -0.002473 -P 2.92007 5.84544 11.68709 0.009934 0.009626 0.009526 -P 0.0213 5.83672 2.91278 0.005592 -0.006167 0.018225 -P 5.84544 2.92007 11.68709 0.009626 0.009934 0.009526 -P 5.83672 0.0213 2.91278 -0.006167 0.005592 0.018225 -P 2.93221 5.84184 5.87829 -0.005824 0.014871 -0.003959 -P 5.84184 2.93221 5.87829 0.014871 -0.005824 -0.003959 -P 5.83293 5.83293 2.94668 -0.002432 -0.002432 -0.024319 -P 2.92539 2.92539 8.78672 6.1e-5 6.1e-5 -0.002183 -P 2.93449 8.78032 2.93479 -0.001836 0.004039 0.001488 -P 8.78032 2.93449 2.93479 0.004039 -0.001836 0.001488 -P 2.92742 2.92742 2.92547 -0.001255 -0.001255 0.007175 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29241407 stress="1.76785 -0.03704 -0.00391 -0.03704 1.76785 -0.00391 -0.00391 -0.00391 6.90624" pbc="T T T" -In 10.43723 10.43723 10.53631 0.001769 0.001769 -0.010266 -In 10.4361 7.12656 7.03606 -0.006221 -0.00526 -0.002355 -In 7.12656 10.4361 7.03606 -0.00526 -0.006221 -0.002355 -In 7.12739 7.12739 10.52884 -0.016401 -0.016401 -0.000935 -In 1.45705 10.22282 7.31543 0.011048 -0.002565 -0.010081 -In 1.45817 7.34031 10.25078 0.010327 0.002203 0.007801 -In 10.22282 1.45705 7.31543 -0.002565 0.011048 -0.010081 -In 10.2478 7.31418 1.47614 0.009451 -0.009751 0.00072 -In 7.34031 1.45817 10.25078 0.002203 0.010327 0.007801 -In 7.31418 10.2478 1.47614 -0.009751 0.009451 0.00072 -In 10.24953 10.24953 4.37902 0.000752 0.000752 0.007059 -In 10.2242 4.39476 10.25224 -0.010695 -0.005902 0.002922 -In 4.39476 10.2242 10.25224 -0.005902 -0.010695 0.002922 -In 7.31435 7.31435 4.37916 -0.008887 -0.008887 -0.002093 -In 7.33662 4.39556 7.31444 0.008173 -0.015584 -0.005175 -In 4.39556 7.33662 7.31444 -0.015584 0.008173 -0.005175 -In 1.46028 1.46028 10.22954 0.003079 0.003079 0.013373 -In 1.52655 10.27557 1.51932 -0.009398 0.001169 -0.010092 -In 10.27557 1.52655 1.51932 0.001169 -0.009398 -0.010092 -In 1.52484 7.28308 4.34679 -0.001337 0.009594 -0.004849 -In 1.46188 4.38979 7.34359 0.002591 0.007126 -0.018458 -In 7.28308 1.52484 4.34679 0.009594 -0.001337 -0.004849 -In 4.38979 1.46188 7.34359 0.007126 0.002591 -0.018458 -In 7.28171 4.33182 1.51163 0.012997 0.002199 0.00988 -In 4.33182 7.28171 1.51163 0.002199 0.012997 0.00988 -In 10.28296 4.33563 4.34981 -0.010117 -0.000713 -0.002928 -In 4.33563 10.28296 4.34981 -0.000713 -0.010117 -0.002928 -In 4.39143 4.39143 10.226 -0.00114 -0.00114 0.013857 -In 1.47681 1.47681 4.41145 -0.011149 -0.011149 0.003463 -In 1.47423 4.38032 1.44426 -0.00271 0.000825 -0.002279 -In 4.38032 1.47423 1.44426 0.000825 -0.00271 -0.002279 -In 4.3768 4.3768 4.41292 0.014791 0.014791 -0.001864 -P 8.78204 8.78204 9.81154 0.013681 0.013681 0.004494 -P 8.78304 8.78304 7.75942 0.004692 0.004692 -0.004758 -P 11.69899 11.69899 8.77209 -0.002846 -0.002846 -0.019338 -P 0.10078 8.78014 0.11509 -0.005433 -0.016219 0.001601 -P 8.78014 0.10078 0.11509 -0.016219 -0.005433 0.001601 -P 0.09768 8.7827 5.74455 -0.001918 0.011478 0.007511 -P 11.69888 5.86321 8.79744 0.005272 -0.007942 0.010009 -P 8.7827 0.09768 5.74455 0.011478 -0.001918 0.007511 -P 8.78221 5.75617 0.11182 0.013924 0.002317 -8.1e-5 -P 5.86321 11.69888 8.79744 -0.007942 0.005272 0.010009 -P 5.75617 8.78221 0.11182 0.002317 0.013924 -8.1e-5 -P 8.77719 5.75682 5.74684 0.000344 0.010991 0.005009 -P 5.75682 8.77719 5.74684 0.010991 0.000344 0.005009 -P 5.86161 5.86161 8.77001 0.0013 0.0013 -0.007951 -P 2.92745 8.7811 8.7827 0.003548 0.000442 -0.005242 -P 8.7811 2.92745 8.7827 0.000442 0.003548 -0.005242 -P 8.78202 8.78202 2.92795 -0.003991 -0.003991 0.003477 -P 2.9306 0.00645 -0.01716 0.006545 0.00326 0.013626 -P 0.00645 2.9306 -0.01716 0.00326 0.006545 0.013626 -P 0.02145 0.02145 2.9429 0.009147 0.009147 -0.000943 -P 2.92086 0.00991 5.87861 0.000893 -0.004689 -0.003472 -P 0.00991 2.92086 5.87861 -0.004689 0.000893 -0.003472 -P 2.92184 5.84653 11.68692 -0.004878 -0.001507 0.012393 -P 0.02215 5.83541 2.915 0.001695 -0.000381 0.003303 -P 5.84653 2.92184 11.68692 -0.001507 -0.004878 0.012393 -P 5.83541 0.02215 2.915 -0.000381 0.001695 0.003303 -P 2.9314 5.84345 5.87831 -0.003185 -0.001221 0.001248 -P 5.84345 2.9314 5.87831 -0.001221 -0.003185 0.001248 -P 5.83244 5.83244 2.94361 -0.002763 -0.002763 -0.000539 -P 2.92496 2.92496 8.78731 0.005309 0.005309 -0.003769 -P 2.93362 8.78162 2.93437 -0.004995 -0.012096 -0.005425 -P 8.78162 2.93362 2.93437 -0.012096 -0.004995 -0.005425 -P 2.9273 2.9273 2.92664 -0.001037 -0.001037 -0.004439 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29303403 stress="1.76633 0.00723 0.02422 0.00723 1.76633 0.02422 0.02422 0.02422 6.88679" pbc="T T T" -In 10.43756 10.43756 10.53503 0.007274 0.007274 -0.006289 -In 10.43605 7.12599 7.03666 0.000845 -0.00231 0.004673 -In 7.12599 10.43605 7.03666 -0.00231 0.000845 0.004673 -In 7.12623 7.12623 10.52813 -0.000124 -0.000124 0.000134 -In 1.45806 10.22311 7.31485 0.008434 -0.00201 -0.005019 -In 1.45922 7.34013 10.25136 0.007823 0.000168 0.002271 -In 10.22311 1.45806 7.31485 -0.00201 0.008434 -0.005019 -In 10.24892 7.31287 1.47652 0.001484 -0.001535 0.00572 -In 7.34013 1.45922 10.25136 0.000168 0.007823 0.002271 -In 7.31287 10.24892 1.47652 -0.001535 0.001484 0.00572 -In 10.24978 10.24978 4.37965 0.000683 0.000683 -0.001958 -In 10.2236 4.39417 10.25238 -0.003935 -0.006028 0.000174 -In 4.39417 10.2236 10.25238 -0.006028 -0.003935 0.000174 -In 7.31342 7.31342 4.37902 -0.004337 -0.004337 -0.003171 -In 7.33704 4.39429 7.31424 0.004539 -0.006882 -0.004201 -In 4.39429 7.33704 7.31424 -0.006882 0.004539 -0.004201 -In 1.46039 1.46039 10.23037 0.002783 0.002783 0.003179 -In 1.52551 10.27549 1.51777 -0.0061 -0.003167 -0.003136 -In 10.27549 1.52551 1.51777 -0.003167 -0.0061 -0.003136 -In 1.52446 7.28407 4.34671 -0.004091 0.00698 0.001556 -In 1.46198 4.39013 7.34245 0.00196 0.002762 -0.006928 -In 7.28407 1.52446 4.34671 0.00698 -0.004091 0.001556 -In 4.39013 1.46198 7.34245 0.002762 0.00196 -0.006928 -In 7.28318 4.33207 1.5119 0.006893 0.003798 0.003777 -In 4.33207 7.28318 1.5119 0.003798 0.006893 0.003777 -In 10.28154 4.33554 4.34945 -0.008666 0.00067 -0.001562 -In 4.33554 10.28154 4.34945 0.00067 -0.008666 -0.001562 -In 4.39138 4.39138 10.22713 0.000133 0.000133 0.006185 -In 1.47612 1.47612 4.4125 -0.003632 -0.003632 -0.002733 -In 1.47401 4.38046 1.44379 0.000961 -0.001306 0.007093 -In 4.38046 1.47401 1.44379 -0.001306 0.000961 0.007093 -In 4.37783 4.37783 4.41331 0.005035 0.005035 -0.004874 -P 8.78293 8.78293 9.81209 -0.007329 -0.007329 -0.001103 -P 8.78354 8.78354 7.75952 0.005224 0.005224 0.002022 -P 11.69938 11.69938 8.77054 9.6e-5 9.6e-5 -0.008381 -P 0.10031 8.77889 0.11435 -0.005694 -0.006061 0.001934 -P 8.77889 0.10031 0.11435 -0.006061 -0.005694 0.001934 -P 0.09762 8.78348 5.74573 -0.002548 0.002643 0.002326 -P 11.69965 5.86236 8.79862 0.00206 -0.003573 0.002004 -P 8.78348 0.09762 5.74573 0.002643 -0.002548 0.002326 -P 8.78312 5.75634 0.11123 0.004578 0.004486 0.001701 -P 5.86236 11.69965 8.79862 -0.003573 0.00206 0.002004 -P 5.75634 8.78312 0.11123 0.004486 0.004578 0.001701 -P 8.77718 5.75732 5.74769 -0.002975 0.005356 -0.000872 -P 5.75732 8.77718 5.74769 0.005356 -0.002975 -0.000872 -P 5.86138 5.86138 8.76914 -0.003375 -0.003375 -0.008039 -P 2.92746 8.78113 8.78239 -0.000223 0.001272 -0.000444 -P 8.78113 2.92746 8.78239 0.001272 -0.000223 -0.000444 -P 8.78176 8.78176 2.92812 -0.002647 -0.002647 -0.000123 -P 2.9307 0.00642 -0.01671 0.006116 0.000943 0.008184 -P 0.00642 2.9307 -0.01671 0.000943 0.006116 0.008184 -P 0.02216 0.02216 2.94211 -0.000295 -0.000295 0.004585 -P 2.92159 0.00923 5.87838 1.8e-5 -0.00134 -0.0069 -P 0.00923 2.92159 5.87838 -0.00134 1.8e-5 -0.0069 -P 2.92209 5.8468 11.68779 -0.001349 -0.000343 0.011577 -P 0.02258 5.83492 2.91602 -0.000145 -0.001493 0.000313 -P 5.8468 2.92209 11.68779 -0.000343 -0.001349 0.011577 -P 5.83492 0.02258 2.91602 -0.001493 -0.000145 0.000313 -P 2.93087 5.84393 5.87841 0.000513 -0.000242 -0.006522 -P 5.84393 2.93087 5.87841 -0.000242 0.000513 -0.006522 -P 5.83207 5.83207 2.9425 0.002198 0.002198 0.002454 -P 2.9252 2.9252 8.78723 0.003679 0.003679 -0.005716 -P 2.93293 8.78117 2.93382 -0.00796 -0.001213 -0.006501 -P 8.78117 2.93293 2.93382 -0.001213 -0.00796 -0.006501 -P 2.92718 2.92718 2.92671 0.000524 0.000524 0.001386 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29316279 stress="1.76571 0.03474 0.04135 0.03474 1.76571 0.04135 0.04135 0.04135 6.87527" pbc="T T T" -In 10.43777 10.43777 10.53425 0.010658 0.010658 -0.004286 -In 10.43602 7.12564 7.03703 0.005154 -0.000775 0.009221 -In 7.12564 10.43602 7.03703 -0.000775 0.005154 0.009221 -In 7.12552 7.12552 10.5277 0.00942 0.00942 0.000558 -In 1.45869 10.22328 7.3145 0.007084 -0.001607 -0.002074 -In 1.45988 7.34002 10.25171 0.006562 -0.001112 -0.000946 -In 10.22328 1.45869 7.3145 -0.001607 0.007084 -0.002074 -In 10.24962 7.31206 1.47675 -0.00318 0.003273 0.008799 -In 7.34002 1.45988 10.25171 -0.001112 0.006562 -0.000946 -In 7.31206 10.24962 1.47675 0.003273 -0.00318 0.008799 -In 10.24994 10.24994 4.38004 0.000772 0.000772 -0.007073 -In 10.22324 4.39381 10.25247 -1.3e-5 -0.006312 -0.001456 -In 4.39381 10.22324 10.25247 -0.006312 -1.3e-5 -0.001456 -In 7.31285 7.31285 4.37894 -0.001723 -0.001723 -0.003839 -In 7.3373 4.39351 7.31411 0.002445 -0.001852 -0.003678 -In 4.39351 7.3373 7.31411 -0.001852 0.002445 -0.003678 -In 1.46045 1.46045 10.23089 0.002693 0.002693 -0.002734 -In 1.52488 10.27544 1.51681 -0.004406 -0.005846 0.000687 -In 10.27544 1.52488 1.51681 -0.005846 -0.004406 0.000687 -In 1.52424 7.28469 4.34667 -0.005953 0.005859 0.005429 -In 1.46205 4.39035 7.34175 0.001637 0.000287 -0.000452 -In 7.28469 1.52424 4.34667 0.005859 -0.005953 0.005429 -In 4.39035 1.46205 7.34175 0.000287 0.001637 -0.000452 -In 7.28409 4.33223 1.51207 0.003751 0.004887 0.000206 -In 4.33223 7.28409 1.51207 0.004887 0.003751 0.000206 -In 10.28066 4.33548 4.34923 -0.00834 0.001474 -0.000879 -In 4.33548 10.28066 4.34923 0.001474 -0.00834 -0.000879 -In 4.39135 4.39135 10.22783 0.000879 0.000879 0.001992 -In 1.4757 1.4757 4.41314 0.000746 0.000746 -0.006206 -In 1.47388 4.38055 1.4435 0.003097 -0.002523 0.012602 -In 4.38055 1.47388 1.4435 -0.002523 0.003097 0.012602 -In 4.37847 4.37847 4.41355 -0.000528 -0.000528 -0.006573 -P 8.78348 8.78348 9.81243 -0.020169 -0.020169 -0.003945 -P 8.78385 8.78385 7.75959 0.005553 0.005553 0.006755 -P 11.69961 11.69961 8.76959 0.001942 0.001942 -0.001642 -P 0.10003 8.77813 0.1139 -0.005883 0.000221 0.002102 -P 8.77813 0.10003 0.1139 0.000221 -0.005883 0.002102 -P 0.09758 8.78396 5.74646 -0.002889 -0.002718 -0.000902 -P 11.70012 5.86183 8.79935 7.8e-5 -0.000876 -0.002893 -P 8.78396 0.09758 5.74646 -0.002718 -0.002889 -0.000902 -P 8.78368 5.75645 0.11087 -0.001196 0.005871 0.00276 -P 5.86183 11.70012 8.79935 -0.000876 7.8e-5 -0.002893 -P 5.75645 8.78368 0.11087 0.005871 -0.001196 0.00276 -P 8.77717 5.75763 5.74821 -0.005065 0.001856 -0.004523 -P 5.75763 8.77717 5.74821 0.001856 -0.005065 -0.004523 -P 5.86124 5.86124 8.7686 -0.006259 -0.006259 -0.008064 -P 2.92747 8.78115 8.7822 -0.00252 0.001794 0.002515 -P 8.78115 2.92747 8.7822 0.001794 -0.00252 0.002515 -P 8.7816 8.7816 2.92822 -0.00182 -0.00182 -0.002315 -P 2.93076 0.0064 -0.01644 0.005853 -0.00047 0.004859 -P 0.0064 2.93076 -0.01644 -0.00047 0.005853 0.004859 -P 0.02259 0.02259 2.94162 -0.006065 -0.006065 0.007968 -P 2.92205 0.0088 5.87824 -0.000498 0.00073 -0.009007 -P 0.0088 2.92205 5.87824 0.00073 -0.000498 -0.009007 -P 2.92224 5.84697 11.68833 0.000824 0.000372 0.011099 -P 0.02284 5.83462 2.91665 -0.001275 -0.002169 -0.001502 -P 5.84697 2.92224 11.68833 0.000372 0.000824 0.011099 -P 5.83462 0.02284 2.91665 -0.002169 -0.001275 -0.001502 -P 2.93055 5.84422 5.87847 0.002788 0.000367 -0.011279 -P 5.84422 2.93055 5.87847 0.000367 0.002788 -0.011279 -P 5.83183 5.83183 2.94181 0.005244 0.005244 0.004294 -P 2.92536 2.92536 8.78718 0.002697 0.002697 -0.006897 -P 2.93251 8.78089 2.93347 -0.009773 0.005468 -0.007156 -P 8.78089 2.93251 2.93347 0.005468 -0.009773 -0.007156 -P 2.9271 2.9271 2.92675 0.00148 0.00148 0.004941 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29346505 stress="1.76551 0.0168 0.00297 0.0168 1.76551 0.00297 0.00297 0.00297 6.90858" pbc="T T T" -In 10.43883 10.43883 10.53325 -0.007889 -0.007889 -0.002684 -In 10.43643 7.12529 7.03811 -0.000266 0.001181 0.00481 -In 7.12529 10.43643 7.03811 0.001181 -0.000266 0.00481 -In 7.12575 7.12575 10.5274 -0.006261 -0.006261 -0.002344 -In 1.45979 10.22329 7.31404 0.00093 0.001109 -0.002439 -In 1.46095 7.33984 10.25192 -0.000182 -0.00345 0.002114 -In 10.22329 1.45979 7.31404 0.001109 0.00093 -0.002439 -In 10.24991 7.31169 1.47768 -0.004238 0.003543 0.006036 -In 7.33984 1.46095 10.25192 -0.00345 -0.000182 0.002114 -In 7.31169 10.24991 1.47768 0.003543 -0.004238 0.006036 -In 10.25013 10.25013 4.37975 -0.003332 -0.003332 -0.004647 -In 10.22294 4.39298 10.25242 0.00272 0.001003 0.001826 -In 4.39298 10.22294 10.25242 0.001003 0.00272 0.001826 -In 7.31224 7.31224 4.37855 0.003233 0.003233 -0.00156 -In 7.33772 4.39273 7.3137 -0.001892 0.002019 -0.003298 -In 4.39273 7.33772 7.3137 0.002019 -0.001892 -0.003298 -In 1.46073 1.46073 10.23107 0.003351 0.003351 -0.003062 -In 1.52399 10.2749 1.5161 -0.005053 0.000628 0.000327 -In 10.2749 1.52399 1.5161 0.000628 -0.005053 0.000327 -In 1.52355 7.28567 4.34709 -0.00443 0.00068 0.001125 -In 1.46224 4.39054 7.34114 0.000845 -0.00065 -0.001306 -In 7.28567 1.52355 4.34709 0.00068 -0.00443 0.001125 -In 4.39054 1.46224 7.34114 -0.00065 0.000845 -0.001306 -In 7.28513 4.33277 1.51222 0.001717 0.003994 0.000422 -In 4.33277 7.28513 1.51222 0.003994 0.001717 0.000422 -In 10.27926 4.33556 4.34897 -0.005314 0.000469 -0.002778 -In 4.33556 10.27926 4.34897 0.000469 -0.005314 -0.002778 -In 4.3914 4.3914 10.22856 0.001088 0.001088 0.000518 -In 1.47542 1.47542 4.41313 0.001935 0.001935 -0.006864 -In 1.47403 4.38041 1.44433 0.002511 -0.001464 0.011101 -In 4.38041 1.47403 1.44433 -0.001464 0.002511 0.011101 -In 4.37894 4.37894 4.41319 -0.001677 -0.001677 -0.006246 -P 8.78222 8.78222 9.81237 0.007074 0.007074 0.010325 -P 8.78456 8.78456 7.76021 0.006827 0.006827 -0.008352 -P 11.69997 11.69997 8.76868 0.005149 0.005149 -0.00254 -P 0.0993 8.77753 0.11372 -0.005101 0.002485 -0.004331 -P 8.77753 0.0993 0.11372 0.002485 -0.005101 -0.004331 -P 0.09731 8.78411 5.74696 -0.005246 -0.001335 0.001044 -P 11.70051 5.86134 8.79968 0.001464 -0.00131 -0.000302 -P 8.78411 0.09731 5.74696 -0.001335 -0.005246 0.001044 -P 8.78402 5.75703 0.11081 -0.000606 0.002194 0.001023 -P 5.86134 11.70051 8.79968 -0.00131 0.001464 -0.000302 -P 5.75703 8.78402 0.11081 0.002194 -0.000606 0.001023 -P 8.77673 5.75804 5.74825 -0.000675 0.002121 -0.001137 -P 5.75804 8.77673 5.74825 0.002121 -0.000675 -0.001137 -P 5.86059 5.86059 8.76748 -0.0017 -0.0017 0.001468 -P 2.92727 8.78131 8.78226 -0.001337 -0.000502 0.001251 -P 8.78131 2.92727 8.78226 -0.000502 -0.001337 0.001251 -P 8.78131 8.78131 2.9281 -0.000337 -0.000337 0.002407 -P 2.93131 0.00634 -0.01581 -0.00088 0.00139 0.002012 -P 0.00634 2.93131 -0.01581 0.00139 -0.00088 0.002012 -P 0.02242 0.02242 2.9419 -0.005024 -0.005024 0.001024 -P 2.92237 0.00853 5.87736 0.001791 0.002052 -0.006162 -P 0.00853 2.92237 5.87736 0.002052 0.001791 -0.006162 -P 2.92243 5.84713 11.6897 0.002654 -0.001041 0.00567 -P 0.02294 5.8342 2.91703 -0.002744 0.000388 0.002028 -P 5.84713 2.92243 11.6897 -0.001041 0.002654 0.00567 -P 5.8342 0.02294 2.91703 0.000388 -0.002744 0.002028 -P 2.93053 5.84449 5.87756 0.001462 0.001074 -0.008854 -P 5.84449 2.93053 5.87756 0.001074 0.001462 -0.008854 -P 5.83209 5.83209 2.94162 0.003065 0.003065 0.00061 -P 2.92571 2.92571 8.78656 0.001088 0.001088 -0.002363 -P 2.93135 8.78112 2.93259 -0.00443 0.002473 -0.001224 -P 8.78112 2.93135 2.93259 0.002473 -0.00443 -0.001224 -P 2.92717 2.92717 2.92721 0.000657 0.000657 0.006395 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29349361 stress="1.76873 0.00975 -0.01188 0.00975 1.76873 -0.01189 -0.01188 -0.01189 6.92532" pbc="T T T" -In 10.43928 10.43928 10.53283 -0.015796 -0.015796 -0.001735 -In 10.4366 7.12515 7.03856 -0.002754 0.002175 0.002796 -In 7.12515 10.4366 7.03856 0.002175 -0.002754 0.002796 -In 7.12584 7.12584 10.52727 -0.013158 -0.013158 -0.003386 -In 1.46025 10.22329 7.31384 -0.001809 0.002282 -0.002502 -In 1.46141 7.33977 10.25201 -0.003209 -0.004396 0.003427 -In 10.22329 1.46025 7.31384 0.002282 -0.001809 -0.002502 -In 10.25003 7.31153 1.47807 -0.004662 0.003666 0.0047 -In 7.33977 1.46141 10.25201 -0.004396 -0.003209 0.003427 -In 7.31153 10.25003 1.47807 0.003666 -0.004662 0.0047 -In 10.25021 10.25021 4.37963 -0.005098 -0.005098 -0.003469 -In 10.22281 4.39263 10.2524 0.003921 0.004252 0.003271 -In 4.39263 10.22281 10.2524 0.004252 0.003921 0.003271 -In 7.31198 7.31198 4.37838 0.00548 0.00548 -0.0004 -In 7.33789 4.3924 7.31353 -0.003837 0.00383 -0.002989 -In 4.3924 7.33789 7.31353 0.00383 -0.003837 -0.002989 -In 1.46085 1.46085 10.23114 0.003587 0.003587 -0.003204 -In 1.52362 10.27468 1.5158 -0.005159 0.003495 0.000243 -In 10.27468 1.52362 1.5158 0.003495 -0.005159 0.000243 -In 1.52326 7.28609 4.34727 -0.003632 -0.001687 -0.000807 -In 1.46232 4.39062 7.34089 0.000498 -0.001079 -0.00156 -In 7.28609 1.52326 4.34727 -0.001687 -0.003632 -0.000807 -In 4.39062 1.46232 7.34089 -0.001079 0.000498 -0.00156 -In 7.28557 4.33299 1.51228 0.000707 0.003495 0.000476 -In 4.33299 7.28557 1.51228 0.003495 0.000707 0.000476 -In 10.27866 4.3356 4.34887 -0.003777 3.3e-5 -0.003548 -In 4.3356 10.27866 4.34887 3.3e-5 -0.003777 -0.003548 -In 4.39142 4.39142 10.22886 0.00116 0.00116 -0.000244 -In 1.47531 1.47531 4.41313 0.002473 0.002473 -0.007073 -In 1.4741 4.38035 1.44468 0.002205 -0.000947 0.0102 -In 4.38035 1.4741 1.44468 -0.000947 0.002205 0.0102 -In 4.37914 4.37914 4.41304 -0.002214 -0.002214 -0.005934 -P 8.78169 8.78169 9.81235 0.018431 0.018431 0.015576 -P 8.78486 8.78486 7.76047 0.007358 0.007358 -0.015277 -P 11.70012 11.70012 8.7683 0.006443 0.006443 -0.002844 -P 0.09899 8.77728 0.11364 -0.00466 0.003457 -0.006915 -P 8.77728 0.09899 0.11364 0.003457 -0.00466 -0.006915 -P 0.09719 8.78418 5.74718 -0.006213 -0.000831 0.001898 -P 11.70067 5.86113 8.79983 0.002067 -0.001492 0.00072 -P 8.78418 0.09719 5.74718 -0.000831 -0.006213 0.001898 -P 8.78417 5.75728 0.11078 -0.000331 0.000614 0.000409 -P 5.86113 11.70067 8.79983 -0.001492 0.002067 0.00072 -P 5.75728 8.78417 0.11078 0.000614 -0.000331 0.000409 -P 8.77655 5.75821 5.74826 0.001205 0.002221 0.000322 -P 5.75821 8.77655 5.74826 0.002221 0.001205 0.000322 -P 5.86032 5.86032 8.76701 0.00026 0.00026 0.005489 -P 2.92718 8.78138 8.78228 -0.000819 -0.001454 0.00071 -P 8.78138 2.92718 8.78228 -0.001454 -0.000819 0.00071 -P 8.78119 8.78119 2.92805 0.000289 0.000289 0.004394 -P 2.93153 0.00632 -0.01554 -0.003721 0.002154 0.000808 -P 0.00632 2.93153 -0.01554 0.002154 -0.003721 0.000808 -P 0.02235 0.02235 2.94202 -0.004612 -0.004612 -0.001854 -P 2.9225 0.00841 5.87699 0.002744 0.002587 -0.004937 -P 0.00841 2.9225 5.87699 0.002587 0.002744 -0.004937 -P 2.92251 5.8472 11.69027 0.003457 -0.001608 0.003375 -P 0.02299 5.83402 2.91719 -0.003363 0.001477 0.003534 -P 5.8472 2.92251 11.69027 -0.001608 0.003457 0.003375 -P 5.83402 0.02299 2.91719 0.001477 -0.003363 0.003534 -P 2.93052 5.8446 5.87718 0.000899 0.001401 -0.007806 -P 5.8446 2.93052 5.87718 0.001401 0.000899 -0.007806 -P 5.8322 5.8322 2.94154 0.002176 0.002176 -0.000887 -P 2.92585 2.92585 8.7863 0.000403 0.000403 -0.000433 -P 2.93086 8.78122 2.93222 -0.002144 0.001233 0.00132 -P 8.78122 2.93086 2.93222 0.001233 -0.002144 0.00132 -P 2.92719 2.92719 2.9274 0.000325 0.000325 0.006992 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29368678 stress="1.79051 -0.0053 -0.00118 -0.0053 1.79051 -0.00118 -0.00118 -0.00118 6.86089" pbc="T T T" -In 10.43892 10.43892 10.53192 -0.002914 -0.002914 -0.006482 -In 10.43671 7.12504 7.03962 -0.003363 -0.001685 0.000939 -In 7.12504 10.43671 7.03962 -0.001685 -0.003363 0.000939 -In 7.12502 7.12502 10.52678 -0.005395 -0.005395 -0.003541 -In 1.46098 10.22347 7.31329 -0.004193 0.004151 -0.002732 -In 1.46201 7.33929 10.25243 -0.005062 -0.004399 0.005128 -In 10.22347 1.46098 7.31329 0.004151 -0.004193 -0.002732 -In 10.2499 7.31152 1.47915 -0.001555 0.003048 -0.00134 -In 7.33929 1.46201 10.25243 -0.004399 -0.005062 0.005128 -In 7.31152 10.2499 1.47915 0.003048 -0.001555 -0.00134 -In 10.24998 10.24998 4.37915 -0.005159 -0.005159 0.002683 -In 10.22288 4.39231 10.2526 0.004043 0.005086 0.004264 -In 4.39231 10.22288 10.2526 0.005086 0.004043 0.004264 -In 7.31192 7.31192 4.37804 0.005213 0.005213 0.003548 -In 7.33793 4.39207 7.31298 -0.004356 0.003183 -0.001402 -In 4.39207 7.33793 7.31298 0.003183 -0.004356 -0.001402 -In 1.46134 1.46134 10.23104 0.002461 0.002461 -0.001804 -In 1.52253 10.27452 1.51526 -0.004522 0.004479 -0.002789 -In 10.27452 1.52253 1.51526 0.004479 -0.004522 -0.002789 -In 1.52244 7.28673 4.34753 -0.002783 -0.001623 -0.002746 -In 1.46251 4.39069 7.3403 0.001168 -0.000201 -0.003776 -In 7.28673 1.52244 4.34753 -0.001623 -0.002783 -0.002746 -In 4.39069 1.46251 7.3403 -0.000201 0.001168 -0.003776 -In 7.28644 4.33368 1.51244 0.000483 6.3e-5 0.001796 -In 4.33368 7.28644 1.51244 6.3e-5 0.000483 0.001796 -In 10.27728 4.33566 4.3484 -0.000556 -0.00095 -0.001975 -In 4.33566 10.27728 4.3484 -0.00095 -0.000556 -0.001975 -In 4.39155 4.39155 10.22941 -0.001054 -0.001054 0.00027 -In 1.47528 1.47528 4.41258 -0.000772 -0.000772 -0.003621 -In 1.47439 4.38017 1.4461 -0.000527 0.000264 0.003945 -In 4.38017 1.47439 1.4461 0.000264 -0.000527 0.003945 -In 4.37933 4.37933 4.4123 0.000516 0.000516 -0.002918 -P 8.78209 8.78209 9.81348 0.00197 0.00197 -0.017393 -P 8.78599 8.78599 7.7598 0.008525 0.008525 0.017394 -P 11.70088 11.70088 8.76738 0.002464 0.002464 0.004343 -P 0.09806 8.77708 0.11297 -0.000733 0.001162 -0.003653 -P 8.77708 0.09806 0.11297 0.001162 -0.000733 -0.003653 -P 0.0965 8.78424 5.74772 -0.004175 0.000415 0.001147 -P 11.70114 5.86063 8.80015 0.002214 -0.001179 0.00051 -P 8.78424 0.0965 5.74772 0.000415 -0.004175 0.001147 -P 8.78442 5.75778 0.11077 -0.000137 0.000724 -0.002148 -P 5.86063 11.70114 8.80015 -0.001179 0.002214 0.00051 -P 5.75778 8.78442 0.11077 0.000724 -0.000137 -0.002148 -P 8.7763 5.7587 5.74832 0.003784 0.001824 0.002394 -P 5.7587 8.7763 5.74832 0.001824 0.003784 0.002394 -P 5.85984 5.85984 8.76655 0.00067 0.00067 0.003713 -P 2.92696 8.7814 8.78238 0.001739 -0.003034 -0.000343 -P 8.7814 2.92696 8.78238 -0.003034 0.001739 -0.000343 -P 8.78099 8.78099 2.9283 0.000825 0.000825 0.00488 -P 2.93168 0.00644 -0.01498 -0.005228 0.004849 0.000635 -P 0.00644 2.93168 -0.01498 0.004849 -0.005228 0.000635 -P 0.02188 0.02188 2.9421 -0.001749 -0.001749 -0.003022 -P 2.92296 0.00839 5.87593 0.002826 0.001437 -0.002545 -P 0.00839 2.92296 5.87593 0.001437 0.002826 -0.002545 -P 2.92293 5.84721 11.6916 0.002195 -0.002703 -0.000185 -P 0.02281 5.8338 2.91776 -0.004687 0.003215 0.003182 -P 5.84721 2.92293 11.6916 -0.002703 0.002195 -0.000185 -P 5.8338 0.02281 2.91776 0.003215 -0.004687 0.003182 -P 2.93057 5.84491 5.87588 -1.6e-5 -0.000173 -0.001685 -P 5.84491 2.93057 5.87588 -0.000173 -1.6e-5 -0.001685 -P 5.83257 5.83257 2.94133 0.000917 0.000917 -0.001407 -P 2.92616 2.92616 8.78578 0.00165 0.00165 0.001892 -P 2.92978 8.7815 2.93163 0.000665 -0.002986 0.002394 -P 8.7815 2.92978 2.93163 -0.002986 0.000665 0.002394 -P 2.92727 2.92727 2.92829 -0.00036 -0.00036 0.003431 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2936992 stress="1.80078 -0.00984 0.00195 -0.00984 1.80078 0.00195 0.00195 0.00195 6.8425" pbc="T T T" -In 10.4388 10.4388 10.53162 0.001487 0.001487 -0.008011 -In 10.43675 7.125 7.03997 -0.003656 -0.002881 -0.0 -In 7.125 10.43675 7.03997 -0.002881 -0.003656 -0.0 -In 7.12474 7.12474 10.52661 -0.002854 -0.002854 -0.003561 -In 1.46122 10.22353 7.31311 -0.005176 0.004726 -0.002666 -In 1.46221 7.33913 10.25257 -0.005801 -0.004324 0.005612 -In 10.22353 1.46122 7.31311 0.004726 -0.005176 -0.002666 -In 10.24986 7.31151 1.47952 -0.000478 0.002835 -0.003578 -In 7.33913 1.46221 10.25257 -0.004324 -0.005801 0.005612 -In 7.31151 10.24986 1.47952 0.002835 -0.000478 -0.003578 -In 10.2499 10.2499 4.37898 -0.00516 -0.00516 0.004876 -In 10.2229 4.3922 10.25267 0.004071 0.005434 0.004545 -In 4.3922 10.2229 10.25267 0.005434 0.004071 0.004545 -In 7.3119 7.3119 4.37793 0.005157 0.005157 0.004985 -In 7.33794 4.39197 7.31279 -0.004537 0.003059 -0.000759 -In 4.39197 7.33794 7.31279 0.003059 -0.004537 -0.000759 -In 1.46151 1.46151 10.23101 0.00198 0.00198 -0.001328 -In 1.52217 10.27447 1.51508 -0.004032 0.004876 -0.003644 -In 10.27447 1.52217 1.51508 0.004876 -0.004032 -0.003644 -In 1.52217 7.28695 4.34762 -0.002316 -0.001752 -0.003458 -In 1.46257 4.39072 7.3401 0.001358 6.0e-5 -0.004403 -In 7.28695 1.52217 4.34762 -0.001752 -0.002316 -0.003458 -In 4.39072 1.46257 7.3401 6.0e-5 0.001358 -0.004403 -In 7.28673 4.33391 1.51249 0.0002 -0.001244 0.002219 -In 4.33391 7.28673 1.51249 -0.001244 0.0002 0.002219 -In 10.27681 4.33568 4.34824 0.000813 -0.001291 -0.001338 -In 4.33568 10.27681 4.34824 -0.001291 0.000813 -0.001338 -In 4.39159 4.39159 10.2296 -0.001797 -0.001797 0.00033 -In 1.47527 1.47527 4.4124 -0.00185 -0.00185 -0.002333 -In 1.47448 4.38011 1.44658 -0.001516 0.000703 0.001509 -In 4.38011 1.47448 1.44658 0.000703 -0.001516 0.001509 -In 4.3794 4.3794 4.41206 0.001359 0.001359 -0.001715 -P 8.78223 8.78223 9.81386 -0.00343 -0.00343 -0.028046 -P 8.78636 8.78636 7.75958 0.008921 0.008921 0.028356 -P 11.70114 11.70114 8.76707 0.001141 0.001141 0.006714 -P 0.09776 8.77701 0.11274 0.000587 0.000448 -0.002536 -P 8.77701 0.09776 0.11274 0.000448 0.000587 -0.002536 -P 0.09628 8.78426 5.7479 -0.003464 0.000827 0.00085 -P 11.70129 5.86046 8.80025 0.002225 -0.001042 0.00043 -P 8.78426 0.09628 5.7479 0.000827 -0.003464 0.00085 -P 8.7845 5.75795 0.11076 -0.000129 0.000735 -0.002976 -P 5.86046 11.70129 8.80025 -0.001042 0.002225 0.00043 -P 5.75795 8.7845 0.11076 0.000735 -0.000129 -0.002976 -P 8.77622 5.75886 5.74833 0.004602 0.00165 0.003048 -P 5.75886 8.77622 5.74833 0.00165 0.004602 0.003048 -P 5.85968 5.85968 8.7664 0.000818 0.000818 0.003169 -P 2.92688 8.7814 8.78242 0.002593 -0.003558 -0.000701 -P 8.7814 2.92688 8.78242 -0.003558 0.002593 -0.000701 -P 8.78093 8.78093 2.92838 0.001005 0.001005 0.005049 -P 2.93173 0.00648 -0.0148 -0.005748 0.005726 0.000565 -P 0.00648 2.93173 -0.0148 0.005726 -0.005748 0.000565 -P 0.02172 0.02172 2.94212 -0.000799 -0.000799 -0.003438 -P 2.92311 0.00839 5.87558 0.002843 0.001042 -0.001735 -P 0.00839 2.92311 5.87558 0.001042 0.002843 -0.001735 -P 2.92306 5.84721 11.69205 0.001782 -0.003061 -0.001391 -P 0.02275 5.83373 2.91795 -0.00514 0.003803 0.003076 -P 5.84721 2.92306 11.69205 -0.003061 0.001782 -0.001391 -P 5.83373 0.02275 2.91795 0.003803 -0.00514 0.003076 -P 2.93058 5.84502 5.87545 -0.000332 -0.000701 0.000365 -P 5.84502 2.93058 5.87545 -0.000701 -0.000332 0.000365 -P 5.83269 5.83269 2.94126 0.000494 0.000494 -0.001575 -P 2.92626 2.92626 8.78561 0.002042 0.002042 0.002674 -P 2.92943 8.78159 2.93144 0.001633 -0.00438 0.002779 -P 8.78159 2.92943 2.93144 -0.00438 0.001633 0.002779 -P 2.9273 2.9273 2.92858 -0.000588 -0.000588 0.002231 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29381743 stress="1.78492 0.00255 0.02096 0.00255 1.78492 0.02096 0.02096 0.02096 6.95707" pbc="T T T" -In 10.4386 10.4386 10.53018 0.004359 0.004359 -0.006337 -In 10.43655 7.12468 7.04089 -0.003349 -0.000937 0.000258 -In 7.12468 10.43655 7.04089 -0.000937 -0.003349 0.000258 -In 7.1238 7.1238 10.5259 0.008305 0.008305 0.000391 -In 1.46143 10.22406 7.31241 -0.002287 0.002131 0.000736 -In 1.46226 7.33837 10.25339 -0.001344 -0.001587 0.001852 -In 10.22406 1.46143 7.31241 0.002131 -0.002287 0.000736 -In 10.24971 7.31173 1.48017 0.000484 0.002493 -0.007487 -In 7.33837 1.46226 10.25339 -0.001587 -0.001344 0.001852 -In 7.31173 10.24971 1.48017 0.002493 0.000484 -0.007487 -In 10.24927 10.24927 4.37896 -0.000844 -0.000844 0.007425 -In 10.22329 4.39236 10.25322 0.002651 -0.000487 0.001704 -In 4.39236 10.22329 10.25322 -0.000487 0.002651 0.001704 -In 7.31227 7.31227 4.37804 0.001249 0.001249 0.007244 -In 7.3376 4.39193 7.31226 -0.002114 0.000954 0.00147 -In 4.39193 7.3376 7.31226 0.000954 -0.002114 0.00147 -In 1.46209 1.46209 10.23081 0.001578 0.001578 -0.00059 -In 1.52091 10.27473 1.51432 0.001515 0.000356 -0.002488 -In 10.27473 1.52091 1.51432 0.000356 0.001515 -0.002488 -In 1.52128 7.28737 4.34758 -0.001424 -0.000381 -0.000459 -In 1.46284 4.39078 7.33924 0.002212 0.000416 -0.002672 -In 7.28737 1.52128 4.34758 -0.000381 -0.001424 -0.000459 -In 4.39078 1.46284 7.33924 0.000416 0.002212 -0.002672 -In 7.2875 4.33441 1.5128 -0.000889 -0.002718 0.000157 -In 4.33441 7.2875 1.5128 -0.002718 -0.000889 0.000157 -In 10.27568 4.33563 4.34773 0.002059 -0.001299 0.001311 -In 4.33563 10.27568 4.34773 -0.001299 0.002059 0.001311 -In 4.39156 4.39156 10.2301 -0.001952 -0.001952 0.000358 -In 1.47509 1.47509 4.41174 -0.003873 -0.003873 0.001473 -In 1.47461 4.38 1.44793 -0.003383 0.002123 -0.003042 -In 4.38 1.47461 1.44793 0.002123 -0.003383 -0.003042 -In 4.37968 4.37968 4.41129 0.002836 0.002836 0.00172 -P 8.7823 8.7823 9.81257 -0.014717 -0.014717 0.027996 -P 8.78805 8.78805 7.76129 0.011569 0.011569 -0.027626 -P 11.70189 11.70189 8.76681 -0.00053 -0.00053 0.006227 -P 0.097 8.77687 0.11196 0.000998 0.000442 0.00098 -P 8.77687 0.097 0.11196 0.000442 0.000998 0.00098 -P 0.0954 8.78438 5.74844 9.6e-5 -0.001034 0.000301 -P 11.70187 5.85994 8.80056 0.001424 -0.000753 -0.001675 -P 8.78438 0.0954 5.74844 -0.001034 9.6e-5 0.000301 -P 8.7847 5.75845 0.11051 -0.001559 0.001864 -0.001719 -P 5.85994 11.70187 8.80056 -0.000753 0.001424 -0.001675 -P 5.75845 8.7847 0.11051 0.001864 -0.001559 -0.001719 -P 8.77637 5.75941 5.74863 0.002152 -0.001349 0.002381 -P 5.75941 8.77637 5.74863 -0.001349 0.002152 0.002381 -P 5.85932 5.85932 8.76626 -0.001558 -0.001558 -0.001397 -P 2.9269 8.78113 8.78245 0.001619 -0.001515 0.000555 -P 8.78113 2.9269 8.78245 -0.001515 0.001619 0.000555 -P 8.78084 8.78084 2.929 0.000788 0.000788 -0.000587 -P 2.93139 0.00705 -0.01427 -0.001706 0.00442 -4.9e-5 -P 0.00705 2.93139 -0.01427 0.00442 -0.001706 -4.9e-5 -P 0.02124 0.02124 2.94191 -0.001215 -0.001215 0.00131 -P 2.92374 0.00845 5.87452 -0.000649 -0.000157 0.000538 -P 0.00845 2.92374 5.87452 -0.000157 -0.000649 0.000538 -P 2.92357 5.84697 11.69309 -0.000924 -0.002225 -0.001533 -P 0.02219 5.83384 2.91868 -0.004691 0.002565 -0.001803 -P 5.84697 2.92357 11.69309 -0.002225 -0.000924 -0.001533 -P 5.83384 0.02219 2.91868 0.002565 -0.004691 -0.001803 -P 2.9306 5.84523 5.87435 -0.000287 -0.000812 0.003153 -P 5.84523 2.9306 5.87435 -0.000812 -0.000287 0.003153 -P 5.83305 5.83305 2.94094 0.002215 0.002215 0.001228 -P 2.92669 2.92669 8.78537 0.001454 0.001454 -0.000302 -P 2.92863 8.78148 2.93115 -0.000616 -0.00151 -0.000705 -P 8.78148 2.92863 2.93115 -0.00151 -0.000616 -0.000705 -P 2.92731 2.92731 2.92953 -0.000652 -0.000652 -0.002061 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29382105 stress="1.7872 0.00061 0.01786 0.00061 1.7872 0.01787 0.01786 0.01787 6.93906" pbc="T T T" -In 10.43864 10.43864 10.53043 0.003952 0.003952 -0.006337 -In 10.43659 7.12473 7.04073 -0.00334 -0.001194 -8.9e-5 -In 7.12473 10.43659 7.04073 -0.001194 -0.00334 -8.9e-5 -In 7.12396 7.12396 10.52602 0.006624 0.006624 -0.000171 -In 1.46139 10.22397 7.31253 -0.002844 0.002397 0.000351 -In 1.46225 7.3385 10.25325 -0.002095 -0.001872 0.002288 -In 10.22397 1.46139 7.31253 0.002397 -0.002844 0.000351 -In 10.24973 7.31169 1.48005 0.000362 0.002486 -0.007027 -In 7.3385 1.46225 10.25325 -0.001872 -0.002095 0.002288 -In 7.31169 10.24973 1.48005 0.002486 0.000362 -0.007027 -In 10.24938 10.24938 4.37896 -0.001406 -0.001406 0.006999 -In 10.22322 4.39233 10.25313 0.002797 0.000434 0.002063 -In 4.39233 10.22322 10.25313 0.000434 0.002797 0.002063 -In 7.31221 7.31221 4.37802 0.001813 0.001813 0.006846 -In 7.33766 4.39194 7.31235 -0.00245 0.001312 0.001236 -In 4.39194 7.33766 7.31235 0.001312 -0.00245 0.001236 -In 1.46199 1.46199 10.23085 0.001488 0.001488 -0.000686 -In 1.52113 10.27469 1.51445 0.000866 0.001062 -0.00252 -In 10.27469 1.52113 1.51445 0.001062 0.000866 -0.00252 -In 1.52143 7.2873 4.34759 -0.001352 -0.000735 -0.000945 -In 1.46279 4.39077 7.33939 0.001975 0.000328 -0.002736 -In 7.2873 1.52143 4.34759 -0.000735 -0.001352 -0.000945 -In 4.39077 1.46279 7.33939 0.000328 0.001975 -0.002736 -In 7.28737 4.33432 1.51275 -0.000877 -0.002585 0.000436 -In 4.33432 7.28737 1.51275 -0.002585 -0.000877 0.000436 -In 10.27587 4.33564 4.34782 0.002044 -0.001292 0.000972 -In 4.33564 10.27587 4.34782 -0.001292 0.002044 0.000972 -In 4.39156 4.39156 10.23002 -0.001926 -0.001926 0.000186 -In 1.47512 1.47512 4.41186 -0.003526 -0.003526 0.00098 -In 1.47459 4.38002 1.4477 -0.003116 0.001902 -0.002593 -In 4.38002 1.47459 1.4477 0.001902 -0.003116 -0.002593 -In 4.37963 4.37963 4.41142 0.00251 0.00251 0.001337 -P 8.78229 8.78229 9.81279 -0.012816 -0.012816 0.018579 -P 8.78776 8.78776 7.761 0.011075 0.011075 -0.017985 -P 11.70176 11.70176 8.76685 -0.000246 -0.000246 0.00632 -P 0.09713 8.7769 0.11209 0.000886 0.00045 0.000364 -P 8.7769 0.09713 0.11209 0.00045 0.000886 0.000364 -P 0.09555 8.78436 5.74834 -0.000531 -0.000716 0.000391 -P 11.70177 5.86003 8.80051 0.001553 -0.000797 -0.001318 -P 8.78436 0.09555 5.74834 -0.000716 -0.000531 0.000391 -P 8.78467 5.75836 0.11055 -0.001331 0.001698 -0.00195 -P 5.86003 11.70177 8.80051 -0.000797 0.001553 -0.001318 -P 5.75836 8.78467 0.11055 0.001698 -0.001331 -0.00195 -P 8.77635 5.75932 5.74858 0.002558 -0.000826 0.002486 -P 5.75932 8.77635 5.74858 -0.000826 0.002558 0.002486 -P 5.85938 5.85938 8.76628 -0.001157 -0.001157 -0.000633 -P 2.9269 8.78118 8.78244 0.001769 -0.001855 0.000343 -P 8.78118 2.9269 8.78244 -0.001855 0.001769 0.000343 -P 8.78085 8.78085 2.92889 0.000819 0.000819 0.000353 -P 2.93144 0.00695 -0.01436 -0.002393 0.004645 6.5e-5 -P 0.00695 2.93144 -0.01436 0.004645 -0.002393 6.5e-5 -P 0.02132 0.02132 2.94195 -0.001141 -0.001141 0.000524 -P 2.92363 0.00844 5.8747 -4.4e-5 5.0e-5 0.000137 -P 0.00844 2.92363 5.8747 5.0e-5 -4.4e-5 0.000137 -P 2.92348 5.84701 11.69291 -0.000462 -0.002378 -0.001501 -P 0.02228 5.83382 2.91856 -0.004766 0.002765 -0.000955 -P 5.84701 2.92348 11.69291 -0.002378 -0.000462 -0.001501 -P 5.83382 0.02228 2.91856 0.002765 -0.004766 -0.000955 -P 2.9306 5.84519 5.87454 -0.000302 -0.000803 0.00266 -P 5.84519 2.9306 5.87454 -0.000803 -0.000302 0.00266 -P 5.83298 5.83298 2.941 0.001905 0.001905 0.000741 -P 2.92662 2.92662 8.78541 0.001551 0.001551 0.000206 -P 2.92877 8.7815 2.9312 -0.000253 -0.002002 -0.000119 -P 8.7815 2.92877 2.9312 -0.002002 -0.000253 -0.000119 -P 2.92731 2.92731 2.92937 -0.000645 -0.000645 -0.001337 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22857269 stress="1.72951 0.20006 -0.08424 0.20006 1.72951 -0.08424 -0.08424 -0.08424 6.99833" pbc="T T T" -In 10.4367 10.4367 10.549 -0.008897 -0.008897 0.008958 -In 10.43611 7.12436 7.01136 -0.00404 0.026546 0.050772 -In 7.12436 10.43611 7.01136 0.026546 -0.00404 0.050772 -In 7.12464 7.12464 10.54922 0.019406 0.019406 -0.021624 -In 1.45632 10.21219 7.30766 -0.011142 0.025231 0.001123 -In 1.45657 7.34865 10.2523 -0.014364 -0.022246 0.023786 -In 10.21219 1.45632 7.30766 0.025231 -0.011142 0.001123 -In 10.2455 7.31516 1.47825 -0.005199 0.010703 -0.03731 -In 7.34865 1.45657 10.2523 -0.022246 -0.014364 0.023786 -In 7.31516 10.2455 1.47825 0.010703 -0.005199 -0.03731 -In 10.2465 10.2465 4.37953 0.002861 0.002861 0.0302 -In 10.21621 4.39651 10.25647 0.046343 -9.8e-5 0.029375 -In 4.39651 10.21621 10.25647 -9.8e-5 0.046343 0.029375 -In 7.31444 7.31444 4.37949 0.011886 0.011886 0.019822 -In 7.34511 4.39665 7.30378 -0.041217 -0.00681 -0.004899 -In 4.39665 7.34511 7.30378 -0.00681 -0.041217 -0.004899 -In 1.45529 1.45529 10.2342 0.01783 0.01783 0.021995 -In 1.55048 10.26482 1.55495 -0.13973 0.103889 -0.177026 -In 10.26482 1.55048 1.55495 0.103889 -0.13973 -0.177026 -In 1.53768 7.28261 4.3201 -0.103834 -0.074716 0.186155 -In 1.45533 4.39673 7.32632 0.01365 -0.033697 0.030302 -In 7.28261 1.53768 4.3201 -0.074716 -0.103834 0.186155 -In 4.39673 1.45533 7.32632 -0.033697 0.01365 0.030302 -In 7.27966 4.31897 1.53991 -0.086895 0.126004 -0.176321 -In 4.31897 7.27966 1.53991 0.126004 -0.086895 -0.176321 -In 10.29064 4.32608 4.33075 0.012609 0.073422 0.134366 -In 4.32608 10.29064 4.33075 0.073422 0.012609 0.134366 -In 4.39735 4.39735 10.23441 -0.030515 -0.030515 0.016214 -In 1.47037 1.47037 4.40133 0.049856 0.049856 0.038413 -In 1.46264 4.3939 1.45983 0.045243 -0.042927 -0.060179 -In 4.3939 1.46264 1.45983 -0.042927 0.045243 -0.060179 -In 4.38616 4.38616 4.40098 -0.052659 -0.052659 0.051986 -P 8.78105 8.78105 9.80686 -0.000922 -0.000922 0.045734 -P 8.78088 8.78088 7.75534 0.003836 0.003836 -0.039062 -P 11.6922 11.6922 8.76626 0.012389 0.012389 -0.005199 -P 0.11326 8.78681 0.1375 -0.045648 -0.022996 -0.061404 -P 8.78681 0.11326 0.1375 -0.022996 -0.045648 -0.061404 -P 0.1121 8.77449 5.71879 -0.079446 0.041764 0.106513 -P 11.69251 5.8693 8.79644 0.010234 -0.01515 -0.019442 -P 8.77449 0.1121 5.71879 0.041764 -0.079446 0.106513 -P 8.77455 5.74158 0.13622 0.040067 0.068509 -0.084037 -P 5.8693 11.69251 8.79644 -0.01515 0.010234 -0.019442 -P 5.74158 8.77455 0.13622 0.068509 0.040067 -0.084037 -P 8.78694 5.74315 5.72042 -0.069626 0.084454 0.113327 -P 5.74315 8.78694 5.72042 0.084454 -0.069626 0.113327 -P 5.86878 5.86878 8.76571 -0.015673 -0.015673 -0.000481 -P 2.93006 8.78078 8.78097 -0.009594 0.000131 -0.010385 -P 8.78078 2.93006 8.78097 0.000131 -0.009594 -0.010385 -P 8.78084 8.78084 2.93019 -0.004038 -0.004038 -0.008367 -P 2.93261 0.00228 -0.00028 0.012886 -0.007654 -0.044512 -P 0.00228 2.93261 -0.00028 -0.007654 0.012886 -0.044512 -P 0.01622 0.01622 2.94759 0.014732 0.014732 -0.049504 -P 2.91789 11.70335 5.86001 -0.022749 0.109723 0.110761 -P 11.70335 2.91789 5.86001 0.109723 -0.022749 0.110761 -P 2.91712 5.8591 11.70271 0.00594 -0.079325 -0.060647 -P 0.00929 5.84571 2.92975 0.069446 -0.025958 -0.138974 -P 5.8591 2.91712 11.70271 -0.079325 0.00594 -0.060647 -P 5.84571 0.00929 2.92975 -0.025958 0.069446 -0.138974 -P 2.931 5.84935 5.85658 0.028211 -0.024892 0.113378 -P 5.84935 2.931 5.85658 -0.024892 0.028211 0.113378 -P 5.83734 5.83734 2.94556 -0.001293 -0.001293 -0.004422 -P 2.92451 2.92451 8.78249 0.01646 0.01646 -0.014161 -P 2.94886 8.77036 2.9503 -0.06311 0.091727 -0.075533 -P 8.77036 2.94886 2.9503 0.091727 -0.06311 -0.075533 -P 2.93128 2.93128 2.92435 -0.028927 -0.028927 0.011121 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29392764 stress="1.8047 0.01829 0.01182 0.01829 1.8047 0.01182 0.01182 0.01182 6.89631" pbc="T T T" -In 10.43883 10.43883 10.52909 -0.00448 -0.00448 -0.002142 -In 10.43621 7.12445 7.04126 0.001789 -0.002052 0.002236 -In 7.12445 10.43621 7.04126 -0.002052 0.001789 0.002236 -In 7.12393 7.12393 10.52559 -0.002946 -0.002946 0.00043 -In 1.46129 10.22447 7.31216 0.001172 -0.001699 0.003381 -In 1.46211 7.33791 10.2539 0.002469 0.000571 -0.001934 -In 10.22447 1.46129 7.31216 -0.001699 0.001172 0.003381 -In 10.24967 7.31201 1.47989 -0.001663 0.002258 -0.005478 -In 7.33791 1.46211 10.2539 0.000571 0.002469 -0.001934 -In 7.31201 10.24967 1.47989 0.002258 -0.001663 -0.005478 -In 10.24891 10.24891 4.37949 0.001204 0.001204 0.004327 -In 10.22366 4.39246 10.25361 0.001092 -0.003896 -0.000706 -In 4.39246 10.22366 10.25361 -0.003896 0.001092 -0.000706 -In 7.31256 7.31256 4.37862 -0.000185 -0.000185 0.005174 -In 7.33727 4.39202 7.31213 0.000156 -0.000661 0.00226 -In 4.39202 7.33727 7.31213 -0.000661 0.000156 0.00226 -In 1.46245 1.46245 10.23068 0.002424 0.002424 -0.001089 -In 1.52046 10.27492 1.51381 0.003876 -0.00155 0.000474 -In 10.27492 1.52046 1.51381 -0.00155 0.003876 0.000474 -In 1.52081 7.28748 4.34748 -0.000773 -0.000417 0.001652 -In 1.46311 4.39084 7.33867 0.001537 -0.000317 4.4e-5 -In 7.28748 1.52081 4.34748 -0.000417 -0.000773 0.001652 -In 4.39084 1.46311 7.33867 -0.000317 0.001537 4.4e-5 -In 7.28775 4.33441 1.51297 -0.001334 -0.000835 -0.001936 -In 4.33441 7.28775 1.51297 -0.000835 -0.001334 -0.001936 -In 10.27537 4.33551 4.3476 0.000368 -0.001112 0.001013 -In 4.33551 10.27537 4.3476 -0.001112 0.000368 0.001013 -In 4.39139 4.39139 10.23032 -0.000216 -0.000216 -0.000273 -In 1.47475 1.47475 4.41155 -0.002273 -0.002273 0.000865 -In 1.47442 4.38011 1.44829 -0.002332 0.002213 -0.000954 -In 4.38011 1.47442 1.44829 0.002213 -0.002332 -0.000954 -In 4.37999 4.37999 4.41107 0.001557 0.001557 0.00116 -P 8.78133 8.78133 9.81349 0.001525 0.001525 -0.002131 -P 8.78961 8.78961 7.76059 0.014455 0.014455 0.00308 -P 11.70219 11.70219 8.7672 0.001182 0.001182 -0.000398 -P 0.09676 8.77685 0.11166 0.000387 0.002717 -0.000608 -P 8.77685 0.09676 0.11166 0.002717 0.000387 -0.000608 -P 0.095 8.78437 5.74869 0.002616 -0.002587 0.001061 -P 11.70223 5.85966 8.80059 0.000227 -0.000603 -0.002744 -P 8.78437 0.095 5.74869 -0.002587 0.002616 0.001061 -P 8.78468 5.75878 0.11025 -0.001686 -0.001254 0.001422 -P 5.85966 11.70223 8.80059 -0.000603 0.000227 -0.002744 -P 5.75878 8.78468 0.11025 -0.001254 -0.001686 0.001422 -P 8.77664 5.75958 5.74894 -0.001279 -0.004603 0.000492 -P 5.75958 8.77664 5.74894 -0.004603 -0.001279 0.000492 -P 5.85909 5.85909 8.76615 -0.001092 -0.001092 0.001442 -P 2.92704 8.78088 8.78249 -0.000897 0.001208 0.001768 -P 8.78088 2.92704 8.78249 0.001208 -0.000897 0.001768 -P 8.78086 8.78086 2.92928 0.000368 0.000368 -0.003524 -P 2.93106 0.00764 -0.01405 0.001492 0.000575 -0.00115 -P 0.00764 2.93106 -0.01405 0.000575 0.001492 -0.00115 -P 0.02095 0.02095 2.94187 -0.002758 -0.002758 0.002973 -P 2.924 0.00848 5.87409 -0.003178 -0.00014 0.002333 -P 0.00848 2.924 5.87409 -0.00014 -0.003178 0.002333 -P 2.92374 5.84668 11.6934 -0.001962 -0.000499 -0.000614 -P 0.02158 5.83411 2.91891 -0.002739 0.00077 -0.004758 -P 5.84668 2.92374 11.6934 -0.000499 -0.001962 -0.000614 -P 5.83411 0.02158 2.91891 0.00077 -0.002739 -0.004758 -P 2.93058 5.84526 5.87411 0.000243 0.000965 0.001147 -P 5.84526 2.93058 5.87411 0.000965 0.000243 0.001147 -P 5.83334 5.83334 2.94087 0.003228 0.003228 0.002869 -P 2.92699 2.92699 8.78529 -0.000593 -0.000593 -0.003336 -P 2.92828 8.78128 2.93102 -0.001981 0.002284 -0.001829 -P 8.78128 2.92828 2.93102 0.002284 -0.001981 -0.001829 -P 2.92727 2.92727 2.92981 -0.000341 -0.000341 -0.00257 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29393261 stress="1.80961 0.02122 0.01067 0.02122 1.80961 0.01067 0.01067 0.01067 6.88714" pbc="T T T" -In 10.43888 10.43888 10.52874 -0.006536 -0.006536 -0.0014 -In 10.43611 7.12438 7.04139 0.002902 -0.00227 0.003027 -In 7.12438 10.43611 7.04139 -0.00227 0.002902 0.003027 -In 7.12392 7.12392 10.52548 -0.005375 -0.005375 0.000462 -In 1.46126 10.2246 7.31206 0.002144 -0.002572 0.004089 -In 1.46208 7.33776 10.25408 0.003603 0.001011 -0.002814 -In 10.2246 1.46126 7.31206 -0.002572 0.002144 0.004089 -In 10.24966 7.3121 1.47984 -0.002155 0.002286 -0.005214 -In 7.33776 1.46208 10.25408 0.001011 0.003603 -0.002814 -In 7.3121 10.24966 1.47984 0.002286 -0.002155 -0.005214 -In 10.24879 10.24879 4.37963 0.001712 0.001712 0.003926 -In 10.22378 4.39249 10.25373 0.000812 -0.004946 -0.001274 -In 4.39249 10.22378 10.25373 -0.004946 0.000812 -0.001274 -In 7.31265 7.31265 4.37878 -0.000597 -0.000597 0.005009 -In 7.33717 4.39205 7.31208 0.00067 -0.001115 0.00252 -In 4.39205 7.33717 7.31208 -0.001115 0.00067 0.00252 -In 1.46257 1.46257 10.23064 0.002802 0.002802 -0.001203 -In 1.52028 10.27498 1.51365 0.00447 -0.002127 0.001058 -In 10.27498 1.52028 1.51365 -0.002127 0.00447 0.001058 -In 1.52064 7.28753 4.34746 -0.000794 -0.0003 0.002245 -In 1.46319 4.39085 7.33848 0.001559 -0.000471 0.000567 -In 7.28753 1.52064 4.34746 -0.0003 -0.000794 0.002245 -In 4.39085 1.46319 7.33848 -0.000471 0.001559 0.000567 -In 7.28785 4.33443 1.51302 -0.00132 -0.000408 -0.002428 -In 4.33443 7.28785 1.51302 -0.000408 -0.00132 -0.002428 -In 10.27524 4.33548 4.34754 -0.00021 -0.001114 0.000955 -In 4.33548 10.27524 4.34754 -0.001114 -0.00021 0.000955 -In 4.39135 4.39135 10.23041 0.000115 0.000115 -0.00028 -In 1.47465 1.47465 4.41147 -0.002099 -0.002099 0.000772 -In 1.47437 4.38013 1.44844 -0.002183 0.002331 -0.000439 -In 4.38013 1.47437 1.44844 0.002331 -0.002183 -0.000439 -In 4.38009 4.38009 4.41098 0.001444 0.001444 0.001054 -P 8.78108 8.78108 9.81367 0.005223 0.005223 -0.00772 -P 8.79009 8.79009 7.76049 0.015393 0.015393 0.007978 -P 11.7023 11.7023 8.76729 0.001443 0.001443 -0.002173 -P 0.09667 8.77684 0.11155 0.000345 0.0032 -0.000771 -P 8.77684 0.09667 0.11155 0.0032 0.000345 -0.000771 -P 0.09486 8.78437 5.74878 0.003365 -0.003014 0.001178 -P 11.70235 5.85957 8.80061 -0.000157 -0.000525 -0.003016 -P 8.78437 0.09486 5.74878 -0.003014 0.003365 0.001178 -P 8.78469 5.75889 0.11017 -0.00167 -0.002036 0.00236 -P 5.85957 11.70235 8.80061 -0.000525 -0.000157 -0.003016 -P 5.75889 8.78469 0.11017 -0.002036 -0.00167 0.00236 -P 8.77671 5.75964 5.74904 -0.002276 -0.005496 2.5e-5 -P 5.75964 8.77671 5.74904 -0.005496 -0.002276 2.5e-5 -P 5.85901 5.85901 8.76612 -0.001026 -0.001026 0.001887 -P 2.92708 8.7808 8.7825 -0.001542 0.001986 0.002128 -P 8.7808 2.92708 8.7825 0.001986 -0.001542 0.002128 -P 8.78086 8.78086 2.92938 0.000285 0.000285 -0.004457 -P 2.93096 0.00782 -0.01397 0.002508 -0.000501 -0.001475 -P 0.00782 2.93096 -0.01397 -0.000501 0.002508 -0.001475 -P 0.02085 0.02085 2.94185 -0.003099 -0.003099 0.003518 -P 2.92409 0.0085 5.87393 -0.004046 -0.000189 0.002919 -P 0.0085 2.92409 5.87393 -0.000189 -0.004046 0.002919 -P 2.9238 5.8466 11.69352 -0.002403 -3.0e-6 -0.000428 -P 0.0214 5.83418 2.91901 -0.002157 0.000259 -0.005711 -P 5.8466 2.9238 11.69352 -3.0e-6 -0.002403 -0.000428 -P 5.83418 0.0214 2.91901 0.000259 -0.002157 -0.005711 -P 2.93058 5.84527 5.87399 0.000404 0.001365 0.000849 -P 5.84527 2.93058 5.87399 0.001365 0.000404 0.000849 -P 5.83343 5.83343 2.94084 0.003513 0.003513 0.003465 -P 2.92708 2.92708 8.78526 -0.001165 -0.001165 -0.004188 -P 2.92815 8.78122 2.93098 -0.002322 0.003328 -0.002215 -P 8.78122 2.92815 2.93098 0.003328 -0.002322 -0.002215 -P 2.92726 2.92726 2.92993 -0.000261 -0.000261 -0.002919 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29406408 stress="1.81149 0.02067 0.00768 0.02067 1.81149 0.00768 0.00768 0.00768 6.89697" pbc="T T T" -In 10.43854 10.43854 10.52749 -0.004994 -0.004994 0.002077 -In 10.43602 7.12395 7.04208 0.001346 -0.001528 0.000805 -In 7.12395 10.43602 7.04208 -0.001528 0.001346 0.000805 -In 7.12347 7.12347 10.52515 -0.005056 -0.005056 0.002405 -In 1.46135 10.22483 7.31206 0.002646 -0.004805 0.004885 -In 1.46225 7.33733 10.25442 0.00319 0.002991 -0.004638 -In 10.22483 1.46135 7.31206 -0.004805 0.002646 0.004885 -In 10.24944 7.31255 1.47929 -0.002543 0.001757 -0.003312 -In 7.33733 1.46225 10.25442 0.002991 0.00319 -0.004638 -In 7.31255 10.24944 1.47929 0.001757 -0.002543 -0.003312 -In 10.24852 10.24852 4.38039 0.001428 0.001428 0.001186 -In 10.22422 4.39221 10.25404 -0.001342 -0.004015 -0.002642 -In 4.39221 10.22422 10.25404 -0.004015 -0.001342 -0.002642 -In 7.31291 7.31291 4.37969 0.000138 0.000138 0.001431 -In 7.33689 4.39203 7.31209 0.002753 -0.003495 0.003843 -In 4.39203 7.33689 7.31209 -0.003495 0.002753 0.003843 -In 1.46318 1.46318 10.2304 0.00111 0.00111 -0.000618 -In 1.52006 10.27501 1.51318 0.002964 -0.000313 0.002468 -In 10.27501 1.52006 1.51318 -0.000313 0.002964 0.002468 -In 1.52004 7.28767 4.34755 0.000521 -0.001163 9.2e-5 -In 1.46358 4.39087 7.33791 -0.000613 -0.000876 0.000981 -In 7.28767 1.52004 4.34755 -0.001163 0.000521 9.2e-5 -In 4.39087 1.46358 7.33791 -0.000876 -0.000613 0.000981 -In 7.28807 4.33447 1.51302 -0.002253 -0.000112 -0.000883 -In 4.33447 7.28807 1.51302 -0.000112 -0.002253 -0.000883 -In 10.27479 4.33528 4.34742 0.001118 -0.001623 -1.0e-5 -In 4.33528 10.27479 4.34742 -0.001623 0.001118 -1.0e-5 -In 4.39121 4.39121 10.23065 -0.000268 -0.000268 -0.000188 -In 1.47416 1.47416 4.41127 -0.000176 -0.000176 -0.000602 -In 1.47406 4.38039 1.44891 -0.000716 0.000936 0.000609 -In 4.38039 1.47406 1.44891 0.000936 -0.000716 0.000609 -In 4.38051 4.38051 4.41077 -0.000287 -0.000287 -0.000401 -P 8.78068 8.78068 9.81366 0.003385 0.003385 -0.003061 -P 8.79289 8.79289 7.76077 0.019917 0.019917 0.001064 -P 11.70277 11.70277 8.76741 0.000723 0.000723 -0.003622 -P 0.09638 8.77705 0.11112 0.001707 0.002463 -0.002478 -P 8.77705 0.09638 0.11112 0.002463 0.001707 -0.002478 -P 0.09465 8.78415 5.74916 0.003354 -0.002653 0.003245 -P 11.70273 5.85921 8.80044 0.000269 -0.001781 0.000323 -P 8.78415 0.09465 5.74916 -0.002653 0.003354 0.003245 -P 8.78457 5.75909 0.1101 -0.000363 -0.003824 0.000151 -P 5.85921 11.70273 8.80044 -0.001781 0.000269 0.000323 -P 5.75909 8.78457 0.1101 -0.003824 -0.000363 0.000151 -P 8.77678 5.75943 5.74935 -0.003032 -0.004348 0.000821 -P 5.75943 8.77678 5.74935 -0.004348 -0.003032 0.000821 -P 5.85867 5.85867 8.76615 -0.001385 -0.001385 0.000548 -P 2.92709 8.78069 8.7827 -0.001554 0.002509 0.001869 -P 8.78069 2.92709 8.7827 0.002509 -0.001554 0.001869 -P 8.7809 8.7809 2.92936 -0.00026 -0.00026 -0.002166 -P 2.93083 0.00838 -0.01382 0.003171 -0.002215 -0.001405 -P 0.00838 2.93083 -0.01382 -0.002215 0.003171 -0.001405 -P 0.0203 0.0203 2.94205 -0.002184 -0.002184 0.001075 -P 2.92408 0.00852 5.87364 -0.003457 -0.000672 0.003624 -P 0.00852 2.92408 5.87364 -0.000672 -0.003457 0.003624 -P 2.92384 5.84632 11.69391 -0.00199 0.001044 -0.000506 -P 0.02063 5.83444 2.91886 -0.000777 4.8e-5 -0.004561 -P 5.84632 2.92384 11.69391 0.001044 -0.00199 -0.000506 -P 5.83444 0.02063 2.91886 4.8e-5 -0.000777 -0.004561 -P 2.9306 5.84544 5.87369 0.00089 0.001831 -0.00038 -P 5.84544 2.9306 5.87369 0.001831 0.00089 -0.00038 -P 5.83402 5.83402 2.94101 0.002236 0.002236 0.002385 -P 2.92731 2.92731 8.78483 -0.000499 -0.000499 -0.003971 -P 2.92755 8.78129 2.93065 -0.000737 0.001417 -0.000777 -P 8.78129 2.92755 2.93065 0.001417 -0.000737 -0.000777 -P 2.92721 2.92721 2.93009 4.5e-5 4.5e-5 -0.00179 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29433327 stress="1.81803 0.0185 -0.00151 0.0185 1.81803 -0.00151 -0.00151 -0.00151 6.92603" pbc="T T T" -In 10.43749 10.43749 10.52374 0.000343 0.000343 0.0118 -In 10.43574 7.12269 7.04415 -0.004206 0.001449 -0.006408 -In 7.12269 10.43574 7.04415 0.001449 -0.004206 -0.006408 -In 7.12212 7.12212 10.52415 -0.003647 -0.003647 0.007767 -In 1.4616 10.2255 7.31206 0.003639 -0.01112 0.006645 -In 1.46276 7.33605 10.25544 0.001472 0.008666 -0.009607 -In 10.2255 1.4616 7.31206 -0.01112 0.003639 0.006645 -In 10.24878 7.31391 1.47763 -0.003253 -0.000279 0.003193 -In 7.33605 1.46276 10.25544 0.008666 0.001472 -0.009607 -In 7.31391 10.24878 1.47763 -0.000279 -0.003253 0.003193 -In 10.24771 10.24771 4.38268 0.000262 0.000262 -0.007285 -In 10.22555 4.39136 10.25498 -0.007684 -0.000608 -0.006394 -In 4.39136 10.22555 10.25498 -0.000608 -0.007684 -0.006394 -In 7.31368 7.31368 4.3824 0.002495 0.002495 -0.00947 -In 7.33606 4.39198 7.31213 0.00874 -0.010331 0.007507 -In 4.39198 7.33606 7.31213 -0.010331 0.00874 0.007507 -In 1.46502 1.46502 10.22969 -0.004317 -0.004317 0.001279 -In 1.51939 10.27511 1.51179 -0.002091 0.005447 0.006636 -In 10.27511 1.51939 1.51179 0.005447 -0.002091 0.006636 -In 1.51825 7.28807 4.34782 0.004601 -0.00378 -0.00681 -In 1.46475 4.39092 7.3362 -0.007273 -0.002079 0.002212 -In 7.28807 1.51825 4.34782 -0.00378 0.004601 -0.00681 -In 4.39092 1.46475 7.3362 -0.002079 -0.007273 0.002212 -In 7.28874 4.3346 1.513 -0.004786 0.000714 0.004244 -In 4.3346 7.28874 1.513 0.000714 -0.004786 0.004244 -In 10.27344 4.33469 4.34707 0.005124 -0.003005 -0.003015 -In 4.33469 10.27344 4.34707 -0.003005 0.005124 -0.003015 -In 4.3908 4.3908 10.23137 -0.001581 -0.001581 0.000177 -In 1.4727 1.4727 4.41066 0.005849 0.005849 -0.004787 -In 1.47311 4.38117 1.45032 0.003952 -0.003524 0.00371 -In 4.38117 1.47311 1.45032 -0.003524 0.003952 0.00371 -In 4.38178 4.38178 4.41012 -0.005554 -0.005554 -0.004896 -P 8.77945 8.77945 9.81364 -0.002307 -0.002307 0.010775 -P 8.80127 8.80127 7.76161 0.033477 0.033477 -0.018749 -P 11.70419 11.70419 8.76777 -0.001654 -0.001654 -0.007979 -P 0.09551 8.77768 0.10984 0.0059 9.1e-5 -0.007519 -P 8.77768 0.09551 0.10984 9.1e-5 0.0059 -0.007519 -P 0.09403 8.78347 5.75032 0.003327 -0.001365 0.009254 -P 11.70387 5.85815 8.79993 0.001412 -0.005454 0.010501 -P 8.78347 0.09403 5.75032 -0.001365 0.003327 0.009254 -P 8.78421 5.7597 0.10989 0.003614 -0.009242 -0.00641 -P 5.85815 11.70387 8.79993 -0.005454 0.001412 0.010501 -P 5.7597 8.78421 0.10989 -0.009242 0.003614 -0.00641 -P 8.77699 5.7588 5.75029 -0.005433 -0.000824 0.003219 -P 5.7588 8.77699 5.75029 -0.000824 -0.005433 0.003219 -P 5.85767 5.85767 8.76626 -0.002444 -0.002444 -0.003541 -P 2.9271 8.78039 8.78332 -0.001497 0.003994 0.001053 -P 8.78039 2.9271 8.78332 0.003994 -0.001497 0.001053 -P 8.78099 8.78099 2.92931 -0.001845 -0.001845 0.004844 -P 2.93043 0.01004 -0.01336 0.005171 -0.007451 -0.00123 -P 0.01004 2.93043 -0.01336 -0.007451 0.005171 -0.00123 -P 0.01862 0.01862 2.94267 0.000743 0.000743 -0.006451 -P 2.92406 0.00858 5.87277 -0.001788 -0.00216 0.005807 -P 0.00858 2.92406 5.87277 -0.00216 -0.001788 0.005807 -P 2.92393 5.84548 11.69506 -0.000865 0.004227 -0.000875 -P 0.01831 5.83523 2.91843 0.003465 -0.000613 -0.001077 -P 5.84548 2.92393 11.69506 0.004227 -0.000865 -0.000875 -P 5.83523 0.01831 2.91843 -0.000613 0.003465 -0.001077 -P 2.93066 5.84592 5.87278 0.002343 0.003106 -0.003819 -P 5.84592 2.93066 5.87278 0.003106 0.002343 -0.003819 -P 5.83576 5.83576 2.9415 -0.00178 -0.00178 -0.000779 -P 2.92799 2.92799 8.78353 0.001439 0.001439 -0.003128 -P 2.92576 8.78151 2.92968 0.004254 -0.004438 0.003645 -P 8.78151 2.92576 2.92968 -0.004438 0.004254 0.003645 -P 2.92704 2.92704 2.93055 0.000955 0.000955 0.001494 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29472442 stress="1.83774 0.02367 0.01508 0.02367 1.83774 0.01508 0.01508 0.01508 6.79352" pbc="T T T" -In 10.43753 10.43753 10.52499 0.002312 0.002312 -0.001773 -In 10.4353 7.12285 7.04347 0.002099 -0.012068 0.004661 -In 7.12285 10.4353 7.04347 -0.012068 0.002099 0.004661 -In 7.12173 7.12173 10.52498 -0.005822 -0.005822 -6.4e-5 -In 1.46198 10.22432 7.31276 -0.002616 0.000755 0.000944 -In 1.46291 7.33697 10.25442 0.000845 -0.001454 -0.001234 -In 10.22432 1.46198 7.31276 0.000755 -0.002616 0.000944 -In 10.24844 7.31388 1.47796 0.001825 -0.001816 -0.00585 -In 7.33697 1.46291 10.25442 -0.001454 0.000845 -0.001234 -In 7.31388 10.24844 1.47796 -0.001816 0.001825 -0.00585 -In 10.24773 10.24773 4.3819 0.003362 0.003362 0.007359 -In 10.22474 4.3913 10.2543 0.000666 -0.000781 -0.001111 -In 4.3913 10.22474 10.2543 -0.000781 0.000666 -0.001111 -In 7.31394 7.31394 4.3814 -0.004312 -0.004312 0.002877 -In 7.33698 4.39088 7.31292 -0.001898 -0.002205 0.000776 -In 4.39088 7.33698 7.31292 -0.002205 -0.001898 0.000776 -In 1.46456 1.46456 10.22982 -0.001413 -0.001413 -0.000436 -In 1.51917 10.27569 1.51249 0.004891 -0.005258 -0.000771 -In 10.27569 1.51917 1.51249 -0.005258 0.004891 -0.000771 -In 1.51874 7.28767 4.3471 -0.001815 0.001143 0.003049 -In 1.46398 4.3907 7.33643 0.001092 0.002834 -0.000703 -In 7.28767 1.51874 4.3471 0.001143 -0.001815 0.003049 -In 4.3907 1.46398 7.33643 0.002834 0.001092 -0.000703 -In 7.28824 4.33468 1.51345 -0.000796 0.001019 -0.002364 -In 4.33468 7.28824 1.51345 0.001019 -0.000796 -0.002364 -In 10.27399 4.33437 4.34675 0.00061 0.002275 0.004553 -In 4.33437 10.27399 4.34675 0.002275 0.00061 0.004553 -In 4.39063 4.39063 10.23139 -0.000373 -0.000373 0.000821 -In 1.47332 1.47332 4.41015 -0.00103 -0.00103 0.004883 -In 1.47353 4.3808 1.45071 -0.000354 0.00077 -0.005447 -In 4.3808 1.47353 1.45071 0.00077 -0.000354 -0.005447 -In 4.38119 4.38119 4.4096 0.001284 0.001284 0.004039 -P 8.77921 8.77921 9.81478 -0.001705 -0.001705 -0.045765 -P 8.80483 8.80483 7.75962 0.038917 0.038917 0.044584 -P 11.70402 11.70402 8.76693 -0.004403 -0.004403 0.001681 -P 0.09613 8.77769 0.10904 0.002956 -0.000714 0.006304 -P 8.77769 0.09613 0.10904 -0.000714 0.002956 0.006304 -P 0.09438 8.78332 5.75131 0.00463 -0.003182 -0.007876 -P 11.70402 5.85757 8.80105 -0.004723 0.004028 -0.004453 -P 8.78332 0.09438 5.75131 -0.003182 0.00463 -0.007876 -P 8.7846 5.75872 0.10921 -0.002726 -0.002093 0.004532 -P 5.85757 11.70402 8.80105 0.004028 -0.004723 -0.004453 -P 5.75872 8.7846 0.10921 -0.002093 -0.002726 0.004532 -P 8.77641 5.75871 5.75063 -0.000745 -0.004442 -0.004081 -P 5.75871 8.77641 5.75063 -0.004442 -0.000745 -0.004081 -P 5.85741 5.85741 8.76589 -0.000654 -0.000654 -0.000451 -P 2.92694 8.78081 8.78343 3.2e-5 0.001463 0.001914 -P 8.78081 2.92694 8.78343 0.001463 3.2e-5 0.001914 -P 8.78079 8.78079 2.92982 0.001455 0.001455 -0.003075 -P 2.93098 0.00925 -0.01349 0.001379 -0.001591 0.000611 -P 0.00925 2.93098 -0.01349 -0.001591 0.001379 0.000611 -P 0.0187 0.0187 2.94199 0.002497 0.002497 0.00529 -P 2.92387 0.00835 5.87339 -0.005199 -0.002869 -0.000131 -P 0.00835 2.92387 5.87339 -0.002869 -0.005199 -0.000131 -P 2.92384 5.84593 11.69497 -0.002846 0.00235 -0.001636 -P 0.01868 5.83517 2.91832 0.000473 -0.000768 -0.001941 -P 5.84593 2.92384 11.69497 0.00235 -0.002846 -0.001636 -P 5.83517 0.01868 2.91832 -0.000768 0.000473 -0.001941 -P 2.93091 5.84625 5.87238 -0.001701 -0.002696 0.002533 -P 5.84625 2.93091 5.87238 -0.002696 -0.001701 0.002533 -P 5.83557 5.83557 2.94142 -0.001232 -0.001232 0.001962 -P 2.92814 2.92814 8.7832 -0.002893 -0.002893 0.00083 -P 2.92621 8.78104 2.93006 0.00037 0.003167 -0.002455 -P 8.78104 2.92621 2.93006 0.003167 0.00037 -0.002455 -P 2.92715 2.92715 2.93071 -0.000302 -0.000302 -0.002416 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29472447 stress="1.83689 0.02334 0.0149 0.02334 1.83689 0.0149 0.0149 0.0149 6.78699" pbc="T T T" -In 10.43753 10.43753 10.52505 0.002318 0.002318 -0.002433 -In 10.43528 7.12285 7.04344 0.002468 -0.012732 0.005231 -In 7.12285 10.43528 7.04344 -0.012732 0.002468 0.005231 -In 7.12171 7.12171 10.52501 -0.005874 -0.005874 -0.000378 -In 1.462 10.22427 7.31279 -0.002871 0.001279 0.000673 -In 1.46292 7.33701 10.25437 0.000825 -0.001888 -0.000909 -In 10.22427 1.462 7.31279 0.001279 -0.002871 0.000673 -In 10.24842 7.31388 1.47798 0.002118 -0.001823 -0.006358 -In 7.33701 1.46292 10.25437 -0.001888 0.000825 -0.000909 -In 7.31388 10.24842 1.47798 -0.001823 0.002118 -0.006358 -In 10.24774 10.24774 4.38187 0.003448 0.003448 0.008144 -In 10.2247 4.3913 10.25427 0.001031 -0.000815 -0.000897 -In 4.3913 10.2247 10.25427 -0.000815 0.001031 -0.000897 -In 7.31395 7.31395 4.38135 -0.004592 -0.004592 0.003449 -In 7.33703 4.39083 7.31296 -0.002399 -0.001824 0.000442 -In 4.39083 7.33703 7.31296 -0.001824 -0.002399 0.000442 -In 1.46454 1.46454 10.22983 -0.001182 -0.001182 -0.000455 -In 1.51916 10.27572 1.51252 0.005142 -0.005733 -0.001125 -In 10.27572 1.51916 1.51252 -0.005733 0.005142 -0.001125 -In 1.51876 7.28765 4.34706 -0.002153 0.001355 0.003544 -In 1.46394 4.39069 7.33644 0.001465 0.003113 -0.000898 -In 7.28765 1.51876 4.34706 0.001355 -0.002153 0.003544 -In 4.39069 1.46394 7.33644 0.003113 0.001465 -0.000898 -In 7.28821 4.33468 1.51347 -0.000667 0.001061 -0.002681 -In 4.33468 7.28821 1.51347 0.001061 -0.000667 -0.002681 -In 10.27401 4.33435 4.34674 0.000433 0.002524 0.004943 -In 4.33435 10.27401 4.34674 0.002524 0.000433 0.004943 -In 4.39062 4.39062 10.23139 -0.000179 -0.000179 0.000894 -In 1.47335 1.47335 4.41013 -0.00141 -0.00141 0.005321 -In 1.47355 4.38078 1.45073 -0.000559 0.000968 -0.005847 -In 4.38078 1.47355 1.45073 0.000968 -0.000559 -0.005847 -In 4.38116 4.38116 4.40958 0.001591 0.001591 0.00438 -P 8.7792 8.7792 9.81483 -0.001671 -0.001671 -0.048295 -P 8.80499 8.80499 7.75953 0.039192 0.039192 0.047288 -P 11.70401 11.70401 8.76689 -0.004515 -0.004515 0.002197 -P 0.09616 8.77769 0.109 0.002783 -0.000709 0.006903 -P 8.77769 0.09616 0.109 -0.000709 0.002783 0.006903 -P 0.0944 8.78332 5.75135 0.004672 -0.003295 -0.008603 -P 11.70402 5.85755 8.8011 -0.004995 0.004411 -0.005143 -P 8.78332 0.0944 5.75135 -0.003295 0.004672 -0.008603 -P 8.78461 5.75867 0.10917 -0.003049 -0.001768 0.005014 -P 5.85755 11.70402 8.8011 0.004411 -0.004995 -0.005143 -P 5.75867 8.78461 0.10917 -0.001768 -0.003049 0.005014 -P 8.77638 5.75871 5.75065 -0.000471 -0.004602 -0.004387 -P 5.75871 8.77638 5.75065 -0.004602 -0.000471 -0.004387 -P 5.8574 5.8574 8.76587 -0.000598 -0.000598 -0.000217 -P 2.92694 8.78083 8.78344 8.2e-5 0.001317 0.001926 -P 8.78083 2.92694 8.78344 0.001317 8.2e-5 0.001926 -P 8.78078 8.78078 2.92985 0.001572 0.001572 -0.003429 -P 2.931 0.00921 -0.0135 0.001138 -0.001312 0.000719 -P 0.00921 2.931 -0.0135 -0.001312 0.001138 0.000719 -P 0.0187 0.0187 2.94196 0.002552 0.002552 0.005761 -P 2.92386 0.00834 5.87342 -0.005285 -0.002909 -0.000397 -P 0.00834 2.92386 5.87342 -0.002909 -0.005285 -0.000397 -P 2.92383 5.84595 11.69497 -0.002882 0.002228 -0.00164 -P 0.0187 5.83516 2.91831 0.00035 -0.000798 -0.001948 -P 5.84595 2.92383 11.69497 0.002228 -0.002882 -0.00164 -P 5.83516 0.0187 2.91831 -0.000798 0.00035 -0.001948 -P 2.93092 5.84626 5.87236 -0.001931 -0.002935 0.002782 -P 5.84626 2.93092 5.87236 -0.002935 -0.001931 0.002782 -P 5.83556 5.83556 2.94142 -0.001204 -0.001204 0.002017 -P 2.92815 2.92815 8.78318 -0.003098 -0.003098 0.001028 -P 2.92623 8.78102 2.93008 0.00017 0.003484 -0.002694 -P 8.78102 2.92623 2.93008 0.003484 0.00017 -0.002694 -P 2.92715 2.92715 2.93071 -0.000363 -0.000363 -0.002571 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29500574 stress="1.81235 0.02046 0.01899 0.02046 1.81235 0.01899 0.01899 0.01899 6.85216" pbc="T T T" -In 10.43763 10.43763 10.52551 -0.001632 -0.001632 -0.004595 -In 10.43517 7.12249 7.04332 -0.000532 -0.010673 0.005253 -In 7.12249 10.43517 7.04332 -0.010673 -0.000532 0.005253 -In 7.12135 7.12135 10.52536 -0.002428 -0.002428 -0.002403 -In 1.46207 10.2238 7.31312 -0.005889 0.004637 -0.002036 -In 1.46302 7.33735 10.2539 -0.000602 -0.004742 0.002586 -In 10.2238 1.46207 7.31312 0.004637 -0.005889 -0.002036 -In 10.24834 7.31381 1.47791 0.003248 -0.001982 -0.007667 -In 7.33735 1.46302 10.2539 -0.004742 -0.000602 0.002586 -In 7.31381 10.24834 1.47791 -0.001982 0.003248 -0.007667 -In 10.24787 10.24787 4.38181 0.003613 0.003613 0.011258 -In 10.22438 4.39124 10.25394 0.003958 -1.7e-5 0.002009 -In 4.39124 10.22438 10.25394 -1.7e-5 0.003958 0.002009 -In 7.31391 7.31391 4.38104 -0.005227 -0.005227 0.006422 -In 7.33734 4.3903 7.31332 -0.006002 0.001352 -0.002508 -In 4.3903 7.33734 7.31332 0.001352 -0.006002 -0.002508 -In 1.4643 1.4643 10.22987 -0.000599 -0.000599 -0.000345 -In 1.51924 10.27577 1.51279 0.006345 -0.007097 -0.002641 -In 10.27577 1.51924 1.51279 -0.007097 0.006345 -0.002641 -In 1.5189 7.28753 4.34687 -0.002729 0.002172 0.00454 -In 1.46366 4.3907 7.33651 0.003316 0.003179 -0.001856 -In 7.28753 1.5189 4.34687 0.002172 -0.002729 0.00454 -In 4.3907 1.46366 7.33651 0.003179 0.003316 -0.001856 -In 7.28797 4.33475 1.51357 0.000579 -9.3e-5 -0.003474 -In 4.33475 7.28797 1.51357 -9.3e-5 0.000579 -0.003474 -In 10.27426 4.3343 4.34677 -0.000393 0.003171 0.005529 -In 4.3343 10.27426 4.34677 0.003171 -0.000393 0.005529 -In 4.39054 4.39054 10.23143 -0.000193 -0.000193 0.001222 -In 1.47357 1.47357 4.41009 -0.003291 -0.003291 0.007427 -In 1.47371 4.38065 1.4507 -0.002108 0.002329 -0.007887 -In 4.38065 1.47371 1.4507 0.002329 -0.002108 -0.007887 -In 4.38096 4.38096 4.40951 0.003234 0.003234 0.006628 -P 8.77904 8.77904 9.81368 -0.002736 -0.002736 -0.01246 -P 8.80786 8.80786 7.76029 0.044239 0.044239 0.0134 -P 11.70378 11.70378 8.7666 -0.004299 -0.004299 0.005056 -P 0.09653 8.77767 0.10889 0.000479 -0.00097 0.008913 -P 8.77767 0.09653 0.10889 -0.00097 0.000479 0.008913 -P 0.09471 8.78314 5.75148 0.002018 -0.004219 -0.010576 -P 11.70392 5.85745 8.8014 -0.005028 0.005833 -0.007838 -P 8.78314 0.09471 5.75148 -0.004219 0.002018 -0.010576 -P 8.78467 5.75819 0.10905 -0.004616 0.002305 0.006496 -P 5.85745 11.70392 8.8014 0.005833 -0.005028 -0.007838 -P 5.75819 8.78467 0.10905 0.002305 -0.004616 0.006496 -P 8.77612 5.75852 5.75065 0.000117 -0.004354 -0.004445 -P 5.75852 8.77612 5.75065 -0.004354 0.000117 -0.004445 -P 5.85727 5.85727 8.7657 -0.000466 -0.000466 0.000146 -P 2.92687 8.78106 8.78355 0.00042 -0.000136 0.001365 -P 8.78106 2.92687 8.78355 -0.000136 0.00042 0.001365 -P 8.78075 8.78075 2.92995 0.00249 0.00249 -0.005201 -P 2.93128 0.00883 -0.01353 -0.001202 0.001453 0.000485 -P 0.00883 2.93128 -0.01353 0.001453 -0.001202 0.000485 -P 0.01882 0.01882 2.94186 0.00268 0.00268 0.007553 -P 2.9236 0.00815 5.87367 -0.004559 -0.002132 -0.001455 -P 0.00815 2.9236 5.87367 -0.002132 -0.004559 -0.001455 -P 2.92369 5.84622 11.69487 -0.002404 0.000613 -0.002212 -P 0.01887 5.83511 2.91819 -0.000769 -0.000813 -0.001763 -P 5.84622 2.92369 11.69487 0.000613 -0.002404 -0.002212 -P 5.83511 0.01887 2.91819 -0.000813 -0.000769 -0.001763 -P 2.93096 5.84631 5.87228 -0.003195 -0.004109 0.004525 -P 5.84631 2.93096 5.87228 -0.004109 -0.003195 0.004525 -P 5.83544 5.83544 2.94145 -0.001254 -0.001254 0.002298 -P 2.92811 2.92811 8.78307 -0.004009 -0.004009 0.00236 -P 2.92643 8.78093 2.93016 8.5e-5 0.004314 -0.003051 -P 8.78093 2.92643 2.93016 0.004314 8.5e-5 -0.003051 -P 2.92718 2.92718 2.9307 -0.000682 -0.000682 -0.00335 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29529697 stress="1.75258 0.01449 0.02554 0.01449 1.75258 0.02554 0.02554 0.02554 7.02413" pbc="T T T" -In 10.43787 10.43787 10.52669 -0.01206 -0.01206 -0.010873 -In 10.43489 7.12154 7.04303 -0.008342 -0.004701 0.005398 -In 7.12154 10.43489 7.04303 -0.004701 -0.008342 0.005398 -In 7.1204 7.1204 10.52624 0.006836 0.006836 -0.008172 -In 1.46225 10.2226 7.31396 -0.013876 0.013655 -0.009391 -In 1.46326 7.3382 10.25269 -0.004525 -0.012497 0.012161 -In 10.2226 1.46225 7.31396 0.013655 -0.013876 -0.009391 -In 10.24815 7.31361 1.47773 0.006278 -0.002278 -0.010942 -In 7.3382 1.46326 10.25269 -0.012497 -0.004525 0.012161 -In 7.31361 10.24815 1.47773 -0.002278 0.006278 -0.010942 -In 10.2482 10.2482 4.38167 0.00373 0.00373 0.019445 -In 10.22357 4.3911 10.25311 0.011895 0.002139 0.010016 -In 4.3911 10.22357 10.25311 0.002139 0.011895 0.010016 -In 7.3138 7.3138 4.38022 -0.006781 -0.006781 0.014446 -In 7.33816 4.38892 7.31424 -0.015617 0.010032 -0.010522 -In 4.38892 7.33816 7.31424 0.010032 -0.015617 -0.010522 -In 1.46369 1.46369 10.22998 0.001242 0.001242 -0.000219 -In 1.51945 10.27591 1.51347 0.009309 -0.010658 -0.006864 -In 10.27591 1.51945 1.51347 -0.010658 0.009309 -0.006864 -In 1.51925 7.2872 4.34638 -0.004459 0.00443 0.007429 -In 1.46293 4.39073 7.33669 0.00838 0.00326 -0.004425 -In 7.2872 1.51925 4.34638 0.00443 -0.004459 0.007429 -In 4.39073 1.46293 7.33669 0.00326 0.00838 -0.004425 -In 7.28735 4.33493 1.51384 0.004076 -0.003232 -0.005698 -In 4.33493 7.28735 1.51384 -0.003232 0.004076 -0.005698 -In 10.2749 4.33417 4.34685 -0.002812 0.004866 0.006999 -In 4.33417 10.2749 4.34685 0.004866 -0.002812 0.006999 -In 4.39034 4.39034 10.23153 -0.000103 -0.000103 0.001913 -In 1.47413 1.47413 4.40999 -0.008518 -0.008518 0.012972 -In 1.47413 4.38032 1.45063 -0.00638 0.005977 -0.013143 -In 4.38032 1.47413 1.45063 0.005977 -0.00638 -0.013143 -In 4.38044 4.38044 4.40931 0.007708 0.007708 0.012614 -P 8.77862 8.77862 9.8107 -0.005797 -0.005797 0.081155 -P 8.81526 8.81526 7.76223 0.057488 0.057488 -0.074477 -P 11.70319 11.70319 8.76585 -0.003721 -0.003721 0.012561 -P 0.09747 8.77762 0.10861 -0.005561 -0.00159 0.013992 -P 8.77762 0.09747 0.10861 -0.00159 -0.005561 0.013992 -P 0.09551 8.78269 5.75182 -0.004757 -0.006613 -0.015623 -P 11.70364 5.85719 8.80219 -0.005152 0.009423 -0.014887 -P 8.78269 0.09551 5.75182 -0.006613 -0.004757 -0.015623 -P 8.78483 5.75694 0.10874 -0.008785 0.012827 0.010264 -P 5.85719 11.70364 8.80219 0.009423 -0.005152 -0.014887 -P 5.75694 8.78483 0.10874 0.012827 -0.008785 0.010264 -P 8.77544 5.75801 5.75064 0.001735 -0.003794 -0.004544 -P 5.75801 8.77544 5.75064 -0.003794 0.001735 -0.004544 -P 5.85693 5.85693 8.76526 -0.000213 -0.000213 0.001301 -P 2.9267 8.78164 8.78384 0.001238 -0.003942 -0.000144 -P 8.78164 2.9267 8.78384 -0.003942 0.001238 -0.000144 -P 8.78067 8.78067 2.93022 0.004776 0.004776 -0.009829 -P 2.93199 0.00783 -0.01361 -0.007334 0.008567 -7.6e-5 -P 0.00783 2.93199 -0.01361 0.008567 -0.007334 -7.6e-5 -P 0.01913 0.01913 2.94161 0.002965 0.002965 0.012114 -P 2.92293 0.00763 5.87432 -0.002538 -0.000149 -0.004218 -P 0.00763 2.92293 5.87432 -0.000149 -0.002538 -0.004218 -P 2.92334 5.84692 11.69462 -0.001087 -0.003645 -0.00364 -P 0.01931 5.83497 2.9179 -0.003649 -0.000909 -0.001253 -P 5.84692 2.92334 11.69462 -0.003645 -0.001087 -0.00364 -P 5.83497 0.01931 2.9179 -0.000909 -0.003649 -0.001253 -P 2.93107 5.84642 5.87207 -0.006551 -0.00708 0.008933 -P 5.84642 2.93107 5.87207 -0.00708 -0.006551 0.008933 -P 5.83513 5.83513 2.94153 -0.001403 -0.001403 0.002884 -P 2.92801 2.92801 8.7828 -0.006381 -0.006381 0.005811 -P 2.92695 8.78072 2.93035 -0.000232 0.006411 -0.003963 -P 8.78072 2.92695 2.93035 0.006411 -0.000232 -0.003963 -P 2.92726 2.92726 2.93065 -0.001521 -0.001521 -0.00536 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29543995 stress="1.75 0.01306 0.02488 0.01306 1.75 0.02488 0.02488 0.02488 7.02447" pbc="T T T" -In 10.43785 10.43785 10.52683 -0.012914 -0.012914 -0.010279 -In 10.4348 7.12135 7.043 -0.009399 -0.004608 0.004935 -In 7.12135 10.4348 7.043 -0.004608 -0.009399 0.004935 -In 7.12027 7.12027 10.52635 0.006687 0.006687 -0.008483 -In 1.46221 10.22247 7.31406 -0.014715 0.0137 -0.009792 -In 1.46328 7.33829 10.25254 -0.004943 -0.012453 0.012404 -In 10.22247 1.46221 7.31406 0.0137 -0.014715 -0.009792 -In 10.24814 7.31357 1.47764 0.006214 -0.002257 -0.0109 -In 7.33829 1.46328 10.25254 -0.012453 -0.004943 0.012404 -In 7.31357 10.24814 1.47764 -0.002257 0.006214 -0.0109 -In 10.24827 10.24827 4.38174 0.003877 0.003877 0.019574 -In 10.22349 4.39108 10.25302 0.012105 0.002487 0.010391 -In 4.39108 10.22349 10.25302 0.002487 0.012105 0.010391 -In 7.31375 7.31375 4.38016 -0.006461 -0.006461 0.014148 -In 7.33823 4.38873 7.31435 -0.016054 0.010103 -0.010813 -In 4.38873 7.33823 7.31435 0.010103 -0.016054 -0.010813 -In 1.46359 1.46359 10.23 0.000874 0.000874 -0.000161 -In 1.51953 10.27588 1.51356 0.009464 -0.010371 -0.006654 -In 10.27588 1.51953 1.51356 -0.010371 0.009464 -0.006654 -In 1.51929 7.28717 4.34633 -0.004002 0.004238 0.006875 -In 1.46285 4.39075 7.3367 0.008151 0.002885 -0.004355 -In 7.28717 1.51929 4.34633 0.004238 -0.004002 0.006875 -In 4.39075 1.46285 7.3367 0.002885 0.008151 -0.004355 -In 7.28726 4.33494 1.51386 0.003925 -0.003532 -0.005529 -In 4.33494 7.28726 1.51386 -0.003532 0.003925 -0.005529 -In 10.275 4.33417 4.34689 -0.002465 0.004762 0.006913 -In 4.33417 10.275 4.34689 0.004762 -0.002465 0.006913 -In 4.39031 4.39031 10.23156 -0.000302 -0.000302 0.001927 -In 1.47419 1.47419 4.41004 -0.008338 -0.008338 0.013035 -In 1.47417 4.3803 1.45055 -0.006461 0.00609 -0.013332 -In 4.3803 1.47417 1.45055 0.00609 -0.006461 -0.013332 -In 4.38039 4.38039 4.40934 0.007491 0.007491 0.012759 -P 8.77852 8.77852 9.81059 -0.005925 -0.005925 0.081977 -P 8.81678 8.81678 7.7622 0.060375 0.060375 -0.075457 -P 11.70307 11.70307 8.76578 -0.003506 -0.003506 0.013587 -P 0.0976 8.7776 0.10864 -0.006206 -0.001527 0.013947 -P 8.7776 0.0976 0.10864 -0.001527 -0.006206 0.013947 -P 0.09562 8.78258 5.7518 -0.0058 -0.006827 -0.015335 -P 11.70357 5.8572 8.80225 -0.004826 0.009423 -0.015436 -P 8.78258 0.09562 5.7518 -0.006827 -0.0058 -0.015335 -P 8.78482 5.75679 0.10873 -0.008979 0.013965 0.010247 -P 5.8572 11.70357 8.80225 0.009423 -0.004826 -0.015436 -P 5.75679 8.78482 0.10873 0.013965 -0.008979 0.010247 -P 8.77533 5.75791 5.75062 0.001841 -0.003539 -0.004128 -P 5.75791 8.77533 5.75062 -0.003539 0.001841 -0.004128 -P 5.85687 5.85687 8.76519 -0.000156 -0.000156 0.00181 -P 2.92668 8.78172 8.78389 0.001265 -0.004417 -0.000539 -P 8.78172 2.92668 8.78389 -0.004417 0.001265 -0.000539 -P 8.78068 8.78068 2.93022 0.004883 0.004883 -0.009942 -P 2.93207 0.00771 -0.01363 -0.008155 0.009443 -0.000212 -P 0.00771 2.93207 -0.01363 0.009443 -0.008155 -0.000212 -P 0.0192 0.0192 2.94162 0.002795 0.002795 0.011981 -P 2.9228 0.00755 5.87441 -0.001726 0.000322 -0.004335 -P 0.00755 2.9228 5.87441 0.000322 -0.001726 -0.004335 -P 2.92327 5.84701 11.69456 -0.000556 -0.004295 -0.003695 -P 0.01937 5.83494 2.91784 -0.003842 -0.000857 -0.00107 -P 5.84701 2.92327 11.69456 -0.004295 -0.000556 -0.003695 -P 5.83494 0.01937 2.91784 -0.000857 -0.003842 -0.00107 -P 2.93105 5.8464 5.87208 -0.006836 -0.007061 0.009048 -P 5.8464 2.93105 5.87208 -0.007061 -0.006836 0.009048 -P 5.83507 5.83507 2.94156 -0.001347 -0.001347 0.002702 -P 2.92796 2.92796 8.78278 -0.006375 -0.006375 0.006129 -P 2.92704 8.78071 2.93036 -8.4e-5 0.006272 -0.003623 -P 8.78071 2.92704 2.93036 0.006272 -8.4e-5 -0.003623 -P 2.92727 2.92727 2.93061 -0.001522 -0.001522 -0.00533 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29588921 stress="1.73923 0.01067 0.02579 0.01067 1.73923 0.02579 0.02579 0.02579 7.02563" pbc="T T T" -In 10.4378 10.4378 10.52727 -0.015904 -0.015904 -0.011854 -In 10.43454 7.1208 7.04293 -0.012122 -0.001756 0.003886 -In 7.1208 10.43454 7.04293 -0.001756 -0.012122 0.003886 -In 7.11989 7.11989 10.52668 0.008181 0.008181 -0.011573 -In 1.4621 10.22206 7.31435 -0.01736 0.015689 -0.012303 -In 1.46334 7.33854 10.2521 -0.00681 -0.014248 0.015632 -In 10.22206 1.4621 7.31435 0.015689 -0.01736 -0.012303 -In 10.24813 7.31344 1.47739 0.006287 -0.001761 -0.00979 -In 7.33854 1.46334 10.2521 -0.014248 -0.00681 0.015632 -In 7.31344 10.24813 1.47739 -0.001761 0.006287 -0.00979 -In 10.2485 10.2485 4.38195 0.002673 0.002673 0.01964 -In 10.22324 4.39104 10.25274 0.014279 0.003603 0.013426 -In 4.39104 10.22324 10.25274 0.003603 0.014279 0.013426 -In 7.3136 7.3136 4.37995 -0.005163 -0.005163 0.015165 -In 7.33842 4.38818 7.31466 -0.018859 0.012972 -0.013312 -In 4.38818 7.33842 7.31466 0.012972 -0.018859 -0.013312 -In 1.4633 1.4633 10.23005 0.001414 0.001414 -0.000381 -In 1.51977 10.2758 1.5138 0.008809 -0.009553 -0.007433 -In 10.2758 1.51977 1.5138 -0.009553 0.008809 -0.007433 -In 1.5194 7.28707 4.34619 -0.003626 0.004316 0.006238 -In 1.4626 4.39082 7.33673 0.009052 0.001455 -0.004391 -In 7.28707 1.5194 4.34619 0.004316 -0.003626 0.006238 -In 4.39082 1.4626 7.33673 0.001455 0.009052 -0.004391 -In 7.287 4.33498 1.51391 0.005031 -0.005048 -0.005416 -In 4.33498 7.287 1.51391 -0.005048 0.005031 -0.005416 -In 10.27528 4.33418 4.34704 -0.003108 0.004442 0.005941 -In 4.33418 10.27528 4.34704 0.004442 -0.003108 0.005941 -In 4.3902 4.3902 10.23164 -0.0006 -0.0006 0.001419 -In 1.47435 1.47435 4.41018 -0.009303 -0.009303 0.013108 -In 1.47429 4.38021 1.45032 -0.007656 0.006803 -0.01332 -In 4.38021 1.47429 1.45032 0.006803 -0.007656 -0.01332 -In 4.38025 4.38025 4.40943 0.008044 0.008044 0.013472 -P 8.77822 8.77822 9.81026 -0.006571 -0.006571 0.085643 -P 8.82137 8.82137 7.76211 0.067778 0.067778 -0.07757 -P 11.70272 11.70272 8.76559 -0.003003 -0.003003 0.0165 -P 0.098 8.77755 0.1087 -0.008148 -0.001549 0.013907 -P 8.77755 0.098 0.1087 -0.001549 -0.008148 0.013907 -P 0.09596 8.78226 5.75174 -0.009151 -0.007744 -0.014661 -P 11.70336 5.8572 8.80243 -0.003893 0.009476 -0.01679 -P 8.78226 0.09596 5.75174 -0.007744 -0.009151 -0.014661 -P 8.78477 5.75635 0.10872 -0.009616 0.017213 0.010227 -P 5.8572 11.70336 8.80243 0.009476 -0.003893 -0.01679 -P 5.75635 8.78477 0.10872 0.017213 -0.009616 0.010227 -P 8.77501 5.7576 5.75055 0.001431 -0.002912 -0.003078 -P 5.7576 8.77501 5.75055 -0.002912 0.001431 -0.003078 -P 5.85669 5.85669 8.76499 -3.0e-6 -3.0e-6 0.002781 -P 2.92661 8.78196 8.78404 0.00132 -0.00589 -0.001678 -P 8.78196 2.92661 8.78404 -0.00589 0.00132 -0.001678 -P 8.78071 8.78071 2.93021 0.005303 0.005303 -0.010205 -P 2.93233 0.00733 -0.01367 -0.010623 0.011895 -0.000723 -P 0.00733 2.93233 -0.01367 0.011895 -0.010623 -0.000723 -P 0.0194 0.0194 2.94167 0.002206 0.002206 0.011525 -P 2.92242 0.00729 5.87468 0.000222 0.001503 -0.004585 -P 0.00729 2.92242 5.87468 0.001503 0.000222 -0.004585 -P 2.92308 5.84731 11.69439 0.000678 -0.006167 -0.003972 -P 0.01954 5.83485 2.91767 -0.004711 -0.000784 -0.000628 -P 5.84731 2.92308 11.69439 -0.006167 0.000678 -0.003972 -P 5.83485 0.01954 2.91767 -0.000784 -0.004711 -0.000628 -P 2.93101 5.84635 5.87211 -0.00768 -0.007271 0.009513 -P 5.84635 2.93101 5.87211 -0.007271 -0.00768 0.009513 -P 5.83489 5.83489 2.94165 -0.00143 -0.00143 0.002372 -P 2.92781 2.92781 8.78272 -0.006552 -0.006552 0.007043 -P 2.92729 8.78069 2.9304 0.000485 0.005709 -0.002573 -P 8.78069 2.92729 2.9304 0.005709 0.000485 -0.002573 -P 2.92729 2.92729 2.93051 -0.001696 -0.001696 -0.005321 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.23997418 stress="1.68571 -0.34904 -0.20947 -0.34904 1.68571 -0.20947 -0.20947 -0.20947 7.05868" pbc="T T T" -In 10.43704 10.43704 10.54908 -0.01854 -0.01854 0.009924 -In 10.43627 7.12395 7.01102 -0.008582 0.042904 0.073193 -In 7.12395 10.43627 7.01102 0.042904 -0.008582 0.073193 -In 7.12432 7.12432 10.54936 0.031825 0.031825 -0.031169 -In 1.45609 10.21276 7.30702 -0.009599 0.020836 0.014671 -In 1.45642 7.34796 10.25255 -0.015345 -0.014261 0.025634 -In 10.21276 1.45609 7.30702 0.020836 -0.009599 0.014671 -In 10.24545 7.31501 1.47741 -0.005833 0.016852 -0.030897 -In 7.34796 1.45642 10.25255 -0.014261 -0.015345 0.025634 -In 7.31501 10.24545 1.47741 0.016852 -0.005833 -0.030897 -In 10.24676 10.24676 4.38156 -0.001429 -0.001429 -0.003214 -In 10.21796 4.39646 10.25795 0.023348 0.001423 0.007176 -In 4.39646 10.21796 10.25795 0.001423 0.023348 0.007176 -In 7.31409 7.31409 4.3815 0.022657 0.022657 -0.016315 -In 7.34337 4.39665 7.302 -0.017059 -0.008124 0.030596 -In 4.39665 7.34337 7.302 -0.008124 -0.017059 0.030596 -In 1.45523 1.45523 10.23466 0.024432 0.024432 0.018924 -In 1.5492 10.26516 1.55275 -0.157644 0.1319 -0.186977 -In 10.26516 1.5492 1.55275 0.1319 -0.157644 -0.186977 -In 1.53261 7.27817 4.32859 -0.037796 -0.010639 0.067762 -In 1.45527 4.39629 7.32563 0.019029 -0.034465 0.05369 -In 7.27817 1.53261 4.32859 -0.010639 -0.037796 0.067762 -In 4.39629 1.45527 7.32563 -0.034465 0.019029 0.05369 -In 7.27435 4.32488 1.53327 -0.006858 0.04382 -0.098352 -In 4.32488 7.27435 1.53327 0.04382 -0.006858 -0.098352 -In 10.2986 4.33409 4.34238 -0.116239 -0.044264 -0.044876 -In 4.33409 10.2986 4.34238 -0.044264 -0.116239 -0.044876 -In 4.39709 4.39709 10.23494 -0.034191 -0.034191 0.009993 -In 1.47336 1.47336 4.40443 0.005317 0.005317 -0.011705 -In 1.46335 4.39401 1.45891 0.044043 -0.058097 -0.058923 -In 4.39401 1.46335 1.45891 -0.058097 0.044043 -0.058923 -In 4.38398 4.38398 4.40398 -0.025454 -0.025454 0.007376 -P 8.78117 8.78117 9.80616 -0.003675 -0.003675 0.074111 -P 8.78096 8.78096 7.75631 0.00352 0.00352 -0.071212 -P 11.69225 11.69225 8.76673 0.014976 0.014976 -0.016813 -P 0.11294 8.78676 0.13752 -0.052888 -0.029146 -0.080496 -P 8.78676 0.11294 0.13752 -0.029146 -0.052888 -0.080496 -P 0.11143 8.77454 5.71951 -0.08913 0.053661 0.122826 -P 11.69266 5.86931 8.79638 0.010188 -0.019853 -0.024025 -P 8.77454 0.11143 5.71951 0.053661 -0.08913 0.122826 -P 8.77462 5.74222 0.13587 0.050864 0.075217 -0.101423 -P 5.86931 11.69266 8.79638 -0.019853 0.010188 -0.024025 -P 5.74222 8.77462 0.13587 0.075217 0.050864 -0.101423 -P 8.78694 5.74426 5.72163 -0.09081 0.086582 0.121851 -P 5.74426 8.78694 5.72163 0.086582 -0.09081 0.121851 -P 5.86864 5.86864 8.76603 -0.017348 -0.017348 -0.007379 -P 2.92891 8.78082 8.78107 0.010871 -0.000598 -0.015531 -P 8.78082 2.92891 8.78107 -0.000598 0.010871 -0.015531 -P 8.78091 8.78091 2.92889 -0.00644 -0.00644 0.015921 -P 2.93346 0.00086 -0.00129 -0.001289 0.019976 -0.036537 -P 0.00086 2.93346 -0.00129 0.019976 -0.001289 -0.036537 -P 0.01481 0.01481 2.94477 0.045911 0.045911 -0.007782 -P 2.91842 11.70418 5.86007 -0.041806 0.125411 0.142637 -P 11.70418 2.91842 5.86007 0.125411 -0.041806 0.142637 -P 2.91742 5.85861 11.70309 0.001092 -0.092727 -0.086395 -P 0.01056 5.84481 2.92642 0.062758 -0.015375 -0.108845 -P 5.85861 2.91742 11.70309 -0.092727 0.001092 -0.086395 -P 5.84481 0.01056 2.92642 -0.015375 0.062758 -0.108845 -P 2.93138 5.85013 5.85834 0.028879 -0.049099 0.110082 -P 5.85013 2.93138 5.85834 -0.049099 0.028879 0.110082 -P 5.8387 5.8387 2.94214 -0.027574 -0.027574 0.064817 -P 2.925 2.925 8.78243 0.011117 0.011117 -0.017321 -P 2.93959 8.77215 2.94025 0.09405 0.053969 0.094618 -P 8.77215 2.93959 2.94025 0.053969 0.09405 0.094618 -P 2.93022 2.93022 2.92508 -0.015249 -0.015249 -0.001078 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29689049 stress="1.71421 0.00668 0.02738 0.00668 1.71421 0.02738 0.02738 0.02738 7.02094" pbc="T T T" -In 10.4377 10.4377 10.52815 -0.021809 -0.021809 -0.013834 -In 10.43401 7.11971 7.04279 -0.018189 0.003373 0.001874 -In 7.11971 10.43401 7.04279 0.003373 -0.018189 0.001874 -In 7.11913 7.11913 10.52733 0.010466 0.010466 -0.017203 -In 1.46187 10.22124 7.31493 -0.022719 0.019047 -0.016854 -In 1.46346 7.33904 10.25122 -0.01034 -0.017211 0.021219 -In 10.22124 1.46187 7.31493 0.019047 -0.022719 -0.016854 -In 10.24812 7.31318 1.47689 0.006465 -0.000897 -0.008038 -In 7.33904 1.46346 10.25122 -0.017211 -0.01034 0.021219 -In 7.31318 10.24812 1.47689 -0.000897 0.006465 -0.008038 -In 10.24895 10.24895 4.38237 0.000946 0.000946 0.020215 -In 10.22276 4.39096 10.25219 0.018154 0.005818 0.018853 -In 4.39096 10.22276 10.25219 0.005818 0.018154 0.018853 -In 7.31329 7.31329 4.37955 -0.002809 -0.002809 0.016667 -In 7.33879 4.38707 7.31529 -0.024007 0.017755 -0.017741 -In 4.38707 7.33879 7.31529 0.017755 -0.024007 -0.017741 -In 1.46271 1.46271 10.23016 0.001932 0.001932 -0.000795 -In 1.52024 10.27563 1.5143 0.008082 -0.008 -0.008511 -In 10.27563 1.52024 1.5143 -0.008 0.008082 -0.008511 -In 1.51963 7.28686 4.34591 -0.002606 0.004295 0.00471 -In 1.4621 4.39094 7.33679 0.010312 -0.001235 -0.00442 -In 7.28686 1.51963 4.34591 0.004295 -0.002606 0.00471 -In 4.39094 1.4621 7.33679 -0.001235 0.010312 -0.00442 -In 7.28649 4.33507 1.51401 0.006612 -0.007897 -0.005123 -In 4.33507 7.28649 1.51401 -0.007897 0.006612 -0.005123 -In 10.27585 4.33418 4.34732 -0.003778 0.003886 0.004328 -In 4.33418 10.27585 4.34732 0.003886 -0.003778 0.004328 -In 4.39 4.39 10.23179 -0.001365 -0.001365 0.0006 -In 1.47468 1.47468 4.41046 -0.010854 -0.010854 0.013485 -In 1.47452 4.38005 1.44986 -0.009732 0.008144 -0.01372 -In 4.38005 1.47452 1.44986 0.008144 -0.009732 -0.01372 -In 4.37995 4.37995 4.4096 0.008803 0.008803 0.015037 -P 8.77763 8.77763 9.8096 -0.007741 -0.007741 0.091386 -P 8.83053 8.83053 7.76192 0.083057 0.083057 -0.081466 -P 11.70201 11.70201 8.76519 -0.001957 -0.001957 0.02235 -P 0.09879 8.77746 0.10882 -0.012037 -0.001584 0.013813 -P 8.77746 0.09879 0.10882 -0.001584 -0.012037 0.013813 -P 0.09664 8.78161 5.75163 -0.015776 -0.009424 -0.013226 -P 11.70293 5.85722 8.8028 -0.001992 0.009563 -0.019604 -P 8.78161 0.09664 5.75163 -0.009424 -0.015776 -0.013226 -P 8.78467 5.75546 0.1087 -0.010805 0.02379 0.01018 -P 5.85722 11.70293 8.8028 0.009563 -0.001992 -0.019604 -P 5.75546 8.78467 0.1087 0.02379 -0.010805 0.01018 -P 8.77437 5.75698 5.75041 0.000877 -0.001612 -0.000876 -P 5.75698 8.77437 5.75041 -0.001612 0.000877 -0.000876 -P 5.85634 5.85634 8.76459 0.00028 0.00028 0.004904 -P 2.92648 8.78244 8.78433 0.00144 -0.008804 -0.003968 -P 8.78244 2.92648 8.78433 -0.008804 0.00144 -0.003968 -P 8.78077 8.78077 2.9302 0.006111 0.006111 -0.010789 -P 2.93283 0.00657 -0.01375 -0.015515 0.016858 -0.0017 -P 0.00657 2.93283 -0.01375 0.016858 -0.015515 -0.0017 -P 0.0198 0.0198 2.94176 0.001071 0.001071 0.010687 -P 2.92166 0.00677 5.87521 0.004273 0.00396 -0.005147 -P 0.00677 2.92166 5.87521 0.00396 0.004273 -0.005147 -P 2.92269 5.84791 11.69403 0.003254 -0.009934 -0.004487 -P 0.01988 5.83468 2.91733 -0.006352 -0.000599 0.000273 -P 5.84791 2.92269 11.69403 -0.009934 0.003254 -0.004487 -P 5.83468 0.01988 2.91733 -0.000599 -0.006352 0.000273 -P 2.93093 5.84626 5.87216 -0.009359 -0.007614 0.010425 -P 5.84626 2.93093 5.87216 -0.007614 -0.009359 0.010425 -P 5.83452 5.83452 2.94182 -0.001502 -0.001502 0.00166 -P 2.92752 2.92752 8.78261 -0.006838 -0.006838 0.008894 -P 2.92781 8.78066 2.93048 0.001587 0.004656 -0.000513 -P 8.78066 2.92781 2.93048 0.004656 0.001587 -0.000513 -P 2.92732 2.92732 2.9303 -0.001976 -0.001976 -0.005292 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29928581 stress="1.66662 0.00439 0.02899 0.00439 1.66662 0.02899 0.02899 0.02899 7.00123" pbc="T T T" -In 10.4375 10.4375 10.52991 -0.033655 -0.033655 -0.018119 -In 10.43296 7.11751 7.0425 -0.031329 0.014588 -0.001637 -In 7.11751 10.43296 7.0425 0.014588 -0.031329 -0.001637 -In 7.11761 7.11761 10.52865 0.014573 0.014573 -0.028279 -In 1.46143 10.2196 7.3161 -0.033665 0.025325 -0.025633 -In 1.4637 7.34005 10.24947 -0.017304 -0.022862 0.031866 -In 10.2196 1.46143 7.3161 0.025325 -0.033665 -0.025633 -In 10.24808 7.31265 1.47588 0.006833 0.000769 -0.004684 -In 7.34005 1.4637 10.24947 -0.022862 -0.017304 0.031866 -In 7.31265 10.24808 1.47588 0.000769 0.006833 -0.004684 -In 10.24984 10.24984 4.38321 -0.002175 -0.002175 0.021666 -In 10.2218 4.39079 10.25108 0.025778 0.010193 0.029436 -In 4.39079 10.2218 10.25108 0.010193 0.025778 0.029436 -In 7.31267 7.31267 4.37874 0.00183 0.00183 0.019339 -In 7.33955 4.38486 7.31656 -0.034067 0.026771 -0.026263 -In 4.38486 7.33955 7.31656 0.026771 -0.034067 -0.026263 -In 1.46154 1.46154 10.23037 0.002716 0.002716 -0.001661 -In 1.5212 10.27529 1.51528 0.006937 -0.00491 -0.010415 -In 10.27529 1.5212 1.51528 -0.00491 0.006937 -0.010415 -In 1.52009 7.28646 4.34535 -0.000545 0.004124 0.001669 -In 1.46111 4.39119 7.3369 0.012703 -0.006609 -0.004449 -In 7.28646 1.52009 4.34535 0.004124 -0.000545 0.001669 -In 4.39119 1.46111 7.3369 -0.006609 0.012703 -0.004449 -In 7.28546 4.33524 1.51422 0.00944 -0.013543 -0.004552 -In 4.33524 7.28546 1.51422 -0.013543 0.00944 -0.004552 -In 10.27699 4.3342 4.34789 -0.004675 0.002922 0.001449 -In 4.3342 10.27699 4.34789 0.002922 -0.004675 0.001449 -In 4.38958 4.38958 10.23211 -0.00275 -0.00275 -0.001182 -In 1.47533 1.47533 4.41102 -0.013707 -0.013707 0.014405 -In 1.475 4.37973 1.44894 -0.013803 0.010825 -0.014668 -In 4.37973 1.475 1.44894 0.010825 -0.013803 -0.014668 -In 4.37935 4.37935 4.40994 0.010156 0.010156 0.018136 -P 8.77644 8.77644 9.80828 -0.009726 -0.009726 0.098354 -P 8.84886 8.84886 7.76155 0.113068 0.113068 -0.086083 -P 11.70059 11.70059 8.76441 0.000255 0.000255 0.034204 -P 0.10037 8.77726 0.10907 -0.019881 -0.001752 0.013565 -P 8.77726 0.10037 0.10907 -0.001752 -0.019881 0.013565 -P 0.09799 8.78031 5.7514 -0.028966 -0.012544 -0.010185 -P 11.70208 5.85725 8.80353 0.0019 0.009659 -0.025379 -P 8.78031 0.09799 5.7514 -0.012544 -0.028966 -0.010185 -P 8.78449 5.75368 0.10866 -0.013052 0.037051 0.010031 -P 5.85725 11.70208 8.80353 0.009659 0.0019 -0.025379 -P 5.75368 8.78449 0.10866 0.037051 -0.013052 0.010031 -P 8.77309 5.75574 5.75013 -6.5e-5 0.000929 0.003669 -P 5.75574 8.77309 5.75013 0.000929 -6.5e-5 0.003669 -P 5.85564 5.85564 8.76378 0.000758 0.000758 0.009373 -P 2.9262 8.78341 8.78492 0.001681 -0.014676 -0.008615 -P 8.78341 2.9262 8.78492 -0.014676 0.001681 -0.008615 -P 8.78089 8.78089 2.93018 0.007675 0.007675 -0.012067 -P 2.93385 0.00505 -0.01392 -0.025268 0.026798 -0.003565 -P 0.00505 2.93385 -0.01392 0.026798 -0.025268 -0.003565 -P 0.02061 0.02061 2.94195 -0.001225 -0.001225 0.009029 -P 2.92014 0.00572 5.87628 0.01253 0.008926 -0.006372 -P 0.00572 2.92014 5.87628 0.008926 0.01253 -0.006372 -P 2.9219 5.84911 11.69332 0.008477 -0.017509 -0.005451 -P 0.02055 5.83434 2.91665 -0.009596 -0.000217 0.002079 -P 5.84911 2.9219 11.69332 -0.017509 0.008477 -0.005451 -P 5.83434 0.02055 2.91665 -0.000217 -0.009596 0.002079 -P 2.93076 5.84606 5.87226 -0.012757 -0.008225 0.012221 -P 5.84606 2.93076 5.87226 -0.008225 -0.012757 0.012221 -P 5.8338 5.8338 2.94216 -0.00157 -0.00157 0.000171 -P 2.92695 2.92695 8.78238 -0.007345 -0.007345 0.012648 -P 2.92885 8.78059 2.93064 0.003699 0.00259 0.003538 -P 8.78059 2.92885 2.93064 0.00259 0.003699 0.003538 -P 2.9274 2.9274 2.92989 -0.002507 -0.002507 -0.005242 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.30557533 stress="1.56157 0.02169 0.03931 0.02169 1.56157 0.03932 0.03931 0.03932 6.90424" pbc="T T T" -In 10.43709 10.43709 10.53342 -0.056528 -0.056528 -0.027713 -In 10.43086 7.11312 7.04193 -0.061536 0.042169 -0.006529 -In 7.11312 10.43086 7.04193 0.042169 -0.061536 -0.006529 -In 7.11456 7.11456 10.53128 0.022824 0.022824 -0.052459 -In 1.46053 10.21633 7.31842 -0.055751 0.038675 -0.043594 -In 1.46417 7.34207 10.24597 -0.031254 -0.0347 0.053816 -In 10.21633 1.46053 7.31842 0.038675 -0.055751 -0.043594 -In 10.24801 7.31161 1.47387 0.007633 0.004271 0.002679 -In 7.34207 1.46417 10.24597 -0.0347 -0.031254 0.053816 -In 7.31161 10.24801 1.47387 0.004271 0.007633 0.002679 -In 10.25163 10.25163 4.38489 -0.008983 -0.008983 0.024176 -In 10.21988 4.39046 10.24886 0.04149 0.01885 0.050985 -In 4.39046 10.21988 10.24886 0.01885 0.04149 0.050985 -In 7.31144 7.31144 4.37712 0.011392 0.011392 0.025269 -In 7.34106 4.38043 7.31908 -0.054621 0.046064 -0.043843 -In 4.38043 7.34106 7.31908 0.046064 -0.054621 -0.043843 -In 1.4592 1.4592 10.2308 0.004653 0.004653 -0.004399 -In 1.52312 10.27461 1.51726 0.004411 0.001554 -0.014742 -In 10.27461 1.52312 1.51726 0.001554 0.004411 -0.014742 -In 1.521 7.28565 4.34422 0.00337 0.003365 -0.00432 -In 1.45913 4.39168 7.33712 0.017855 -0.017628 -0.004284 -In 7.28565 1.521 4.34422 0.003365 0.00337 -0.00432 -In 4.39168 1.45913 7.33712 -0.017628 0.017855 -0.004284 -In 7.28341 4.33559 1.51463 0.015073 -0.025138 -0.003564 -In 4.33559 7.28341 1.51463 -0.025138 0.015073 -0.003564 -In 10.27927 4.33423 4.34902 -0.006799 0.001185 -0.004338 -In 4.33423 10.27927 4.34902 0.001185 -0.006799 -0.004338 -In 4.38875 4.38875 10.23273 -0.005544 -0.005544 -0.005562 -In 1.47663 1.47663 4.41213 -0.019618 -0.019618 0.016223 -In 1.47595 4.37908 1.4471 -0.022095 0.016223 -0.016425 -In 4.37908 1.47595 1.4471 0.016223 -0.022095 -0.016425 -In 4.37816 4.37816 4.41063 0.012974 0.012974 0.024295 -P 8.77407 8.77407 9.80563 -0.012407 -0.012407 0.094778 -P 8.88552 8.88552 7.7608 0.170075 0.170075 -0.081982 -P 11.69776 11.69776 8.76283 0.004845 0.004845 0.058326 -P 0.10354 8.77687 0.10956 -0.035678 -0.00254 0.013155 -P 8.77687 0.10354 0.10956 -0.00254 -0.035678 0.013155 -P 0.10069 8.77772 5.75094 -0.055429 -0.018285 -0.003467 -P 11.70038 5.85731 8.80498 0.010024 0.009612 -0.036961 -P 8.77772 0.10069 5.75094 -0.018285 -0.055429 -0.003467 -P 8.78411 5.75012 0.10857 -0.01704 0.06375 0.009733 -P 5.85731 11.70038 8.80498 0.009612 0.010024 -0.036961 -P 5.75012 8.78411 0.10857 0.06375 -0.01704 0.009733 -P 8.77052 5.75327 5.74958 -0.002109 0.005701 0.013134 -P 5.75327 8.77052 5.74958 0.005701 -0.002109 0.013134 -P 5.85423 5.85423 8.76216 0.001302 0.001302 0.018471 -P 2.92566 8.78533 8.78609 0.002128 -0.026416 -0.017896 -P 8.78533 2.92566 8.78609 -0.026416 0.002128 -0.017896 -P 8.78112 8.78112 2.93013 0.010729 0.010729 -0.014751 -P 2.93587 0.00201 -0.01426 -0.044671 0.046543 -0.006963 -P 0.00201 2.93587 -0.01426 0.046543 -0.044671 -0.006963 -P 0.02222 0.02222 2.94233 -0.005909 -0.005909 0.005659 -P 2.91711 0.00363 5.87843 0.028973 0.01878 -0.008922 -P 0.00363 2.91711 5.87843 0.01878 0.028973 -0.008922 -P 2.92033 5.8515 11.69189 0.018787 -0.032608 -0.007224 -P 0.02191 5.83366 2.9153 -0.016153 0.000513 0.005662 -P 5.8515 2.92033 11.69189 -0.032608 0.018787 -0.007224 -P 5.83366 0.02191 2.9153 0.000513 -0.016153 0.005662 -P 2.93044 5.84568 5.87246 -0.019649 -0.00945 0.015847 -P 5.84568 2.93044 5.87246 -0.00945 -0.019649 0.015847 -P 5.83236 5.83236 2.94284 -0.001697 -0.001697 -0.002767 -P 2.92579 2.92579 8.78193 -0.008323 -0.008323 0.020376 -P 2.93091 8.78046 2.93097 0.007901 -0.001515 0.011679 -P 8.78046 2.93091 2.93097 -0.001515 0.007901 0.011679 -P 2.92755 2.92755 2.92906 -0.003617 -0.003617 -0.005175 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3229186 stress="1.33757 0.13898 0.09127 0.13898 1.33757 0.09127 0.09127 0.09127 6.51383" pbc="T T T" -In 10.43627 10.43627 10.54045 -0.09955 -0.09955 -0.048785 -In 10.42666 7.10433 7.04079 -0.136014 0.11631 -0.008741 -In 7.10433 10.42666 7.04079 0.11631 -0.136014 -0.008741 -In 7.10847 7.10847 10.53654 0.038186 0.038186 -0.106882 -In 1.45874 10.20977 7.32308 -0.100861 0.066426 -0.079286 -In 1.46511 7.34611 10.23895 -0.059027 -0.058657 0.09799 -In 10.20977 1.45874 7.32308 0.066426 -0.100861 -0.079286 -In 10.24787 7.30951 1.46985 0.009679 0.011731 0.018315 -In 7.34611 1.46511 10.23895 -0.058657 -0.059027 0.09799 -In 7.30951 10.24787 1.46985 0.011731 0.009679 0.018315 -In 10.2552 10.2552 4.38824 -0.022745 -0.022745 0.028677 -In 10.21602 4.38979 10.24444 0.073609 0.03574 0.094054 -In 4.38979 10.21602 10.24444 0.03574 0.073609 0.094054 -In 7.30898 7.30898 4.37387 0.031074 0.031074 0.037939 -In 7.34408 4.37158 7.32413 -0.096006 0.085776 -0.07908 -In 4.37158 7.34408 7.32413 0.085776 -0.096006 -0.07908 -In 1.45452 1.45452 10.23164 0.008549 0.008549 -0.013379 -In 1.52695 10.27326 1.52121 -0.000255 0.015162 -0.024169 -In 10.27326 1.52695 1.52121 0.015162 -0.000255 -0.024169 -In 1.52283 7.28403 4.34196 0.011222 -0.000439 -0.016535 -In 1.45517 4.39267 7.33757 0.028767 -0.04037 -0.003135 -In 7.28403 1.52283 4.34196 -0.000439 0.011222 -0.016535 -In 4.39267 1.45517 7.33757 -0.04037 0.028767 -0.003135 -In 7.27931 4.33628 1.51545 0.024656 -0.048989 -0.00187 -In 4.33628 7.27931 1.51545 -0.048989 0.024656 -0.00187 -In 10.28383 4.33428 4.35129 -0.01053 -0.001303 -0.014971 -In 4.33428 10.28383 4.35129 -0.001303 -0.01053 -0.014971 -In 4.38708 4.38708 10.23398 -0.011096 -0.011096 -0.017043 -In 1.47924 1.47924 4.41436 -0.031002 -0.031002 0.020648 -In 1.47785 4.37779 1.44343 -0.038673 0.027064 -0.020362 -In 4.37779 1.47785 1.44343 0.027064 -0.038673 -0.020362 -In 4.37577 4.37577 4.412 0.018224 0.018224 0.036756 -P 8.76933 8.76933 9.80034 -0.007146 -0.007146 0.019285 -P 8.95884 8.95884 7.75929 0.261306 0.261306 -0.023127 -P 11.69209 11.69209 8.75969 0.015168 0.015168 0.108617 -P 0.10988 8.77608 0.11054 -0.067461 -0.005447 0.012481 -P 8.77608 0.10988 0.11054 -0.005447 -0.067461 0.012481 -P 0.1061 8.77252 5.75003 -0.10864 -0.026557 0.012819 -P 11.69697 5.85743 8.8079 0.027637 0.008711 -0.060711 -P 8.77252 0.1061 5.75003 -0.026557 -0.10864 0.012819 -P 8.78335 5.743 0.1084 -0.023003 0.118215 0.008837 -P 5.85743 11.69697 8.8079 0.008711 0.027637 -0.060711 -P 5.743 8.78335 0.1084 0.118215 -0.023003 0.008837 -P 8.76539 5.74832 5.74847 -0.005658 0.014152 0.033445 -P 5.74832 8.76539 5.74847 0.014152 -0.005658 0.033445 -P 5.85142 5.85142 8.75892 0.001036 0.001036 0.037664 -P 2.92458 8.78917 8.78844 0.003 -0.049945 -0.03667 -P 8.78917 2.92458 8.78844 -0.049945 0.003 -0.03667 -P 8.78159 8.78159 2.93003 0.016529 0.016529 -0.020739 -P 2.93993 -0.00406 -0.01495 -0.082884 0.085773 -0.012335 -P -0.00406 2.93993 -0.01495 0.085773 -0.082884 -0.012335 -P 0.02544 0.02544 2.94308 -0.015504 -0.015504 -0.001091 -P 2.91104 -0.00054 5.88272 0.062174 0.038545 -0.014721 -P -0.00054 2.91104 5.88272 0.038545 0.062174 -0.014721 -P 2.9172 5.85629 11.68904 0.039307 -0.062699 -0.010121 -P 0.02463 5.83229 2.91259 -0.029353 0.001965 0.012809 -P 5.85629 2.9172 11.68904 -0.062699 0.039307 -0.010121 -P 5.83229 0.02463 2.91259 0.001965 -0.029353 0.012809 -P 2.92978 5.84491 5.87287 -0.033813 -0.011534 0.023206 -P 5.84491 2.92978 5.87287 -0.011534 -0.033813 0.023206 -P 5.82947 5.82947 2.9442 -0.001657 -0.001657 -0.008657 -P 2.92347 2.92347 8.78102 -0.009676 -0.009676 0.036691 -P 2.93505 8.78019 2.93161 0.01585 -0.009228 0.028043 -P 8.78019 2.93505 2.93161 -0.009228 0.01585 0.028043 -P 2.92785 2.92785 2.92741 -0.00582 -0.00582 -0.005153 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35632912 stress="0.80568 0.64708 0.40136 0.64708 0.80568 0.40136 0.40136 0.40136 5.10477" pbc="T T T" -In 10.43463 10.43463 10.5545 -0.176976 -0.176976 -0.091754 -In 10.41827 7.08676 7.0385 -0.321026 0.338525 0.010256 -In 7.08676 10.41827 7.0385 0.338525 -0.321026 0.010256 -In 7.09629 7.09629 10.54706 0.067152 0.067152 -0.237465 -In 1.45516 10.19667 7.33238 -0.190811 0.128863 -0.150152 -In 1.467 7.35419 10.22493 -0.116041 -0.10799 0.189483 -In 10.19667 1.45516 7.33238 0.128863 -0.190811 -0.150152 -In 10.24758 7.30532 1.4618 0.016012 0.02994 0.050673 -In 7.35419 1.467 10.22493 -0.10799 -0.116041 0.189483 -In 7.30532 10.24758 1.4618 0.02994 0.016012 0.050673 -In 10.26236 10.26236 4.39496 -0.052257 -0.052257 0.031034 -In 10.20832 4.38846 10.23558 0.141275 0.069297 0.180544 -In 4.38846 10.20832 10.23558 0.069297 0.141275 0.180544 -In 7.30405 7.30405 4.36739 0.072273 0.072273 0.067321 -In 7.35012 4.35388 7.33424 -0.179369 0.170494 -0.150059 -In 4.35388 7.35012 7.33424 0.170494 -0.179369 -0.150059 -In 1.44515 1.44515 10.23334 0.015709 0.015709 -0.043911 -In 1.53461 10.27055 1.52911 -0.010179 0.042967 -0.047546 -In 10.27055 1.53461 1.52911 0.042967 -0.010179 -0.047546 -In 1.52649 7.28079 4.33744 0.029329 -0.018882 -0.044016 -In 1.44724 4.39465 7.33847 0.052468 -0.08862 0.002346 -In 7.28079 1.52649 4.33744 -0.018882 0.029329 -0.044016 -In 4.39465 1.44724 7.33847 -0.08862 0.052468 0.002346 -In 7.27109 4.33765 1.5171 0.03844 -0.099478 0.000426 -In 4.33765 7.27109 1.5171 -0.099478 0.03844 0.000426 -In 10.29294 4.3344 4.35582 -0.018602 -0.00321 -0.033224 -In 4.3344 10.29294 4.35582 -0.00321 -0.018602 -0.033224 -In 4.38376 4.38376 10.23649 -0.022256 -0.022256 -0.04886 -In 1.48446 1.48446 4.41882 -0.053109 -0.053109 0.032165 -In 1.48164 4.37521 1.43608 -0.071989 0.048776 -0.029708 -In 4.37521 1.48164 1.43608 0.048776 -0.071989 -0.029708 -In 4.371 4.371 4.41474 0.027877 0.027877 0.060473 -P 8.75984 8.75984 9.78975 0.084405 0.084405 -0.353845 -P 9.10549 9.10549 7.75629 0.279094 0.279094 0.255746 -P 11.68076 11.68076 8.75339 0.043091 0.043091 0.220083 -P 0.12255 8.7745 0.1125 -0.129809 -0.012807 0.012579 -P 8.7745 0.12255 0.1125 -0.012807 -0.129809 0.012579 -P 0.11692 8.76214 5.7482 -0.21623 -0.025003 0.057538 -P 11.69015 5.85766 8.81374 0.066909 0.005363 -0.110508 -P 8.76214 0.11692 5.7482 -0.025003 -0.21623 0.057538 -P 8.78183 5.72876 0.10807 -0.029195 0.231698 0.004436 -P 5.85766 11.69015 8.81374 0.005363 0.066909 -0.110508 -P 5.72876 8.78183 0.10807 0.231698 -0.029195 0.004436 -P 8.75514 5.73841 5.74626 -0.009045 0.028793 0.077615 -P 5.73841 8.75514 5.74626 0.028793 -0.009045 0.077615 -P 5.84579 5.84579 8.75244 -0.003673 -0.003673 0.078195 -P 2.9224 8.79686 8.79313 0.004488 -0.097459 -0.07535 -P 8.79686 2.9224 8.79313 -0.097459 0.004488 -0.07535 -P 8.78252 8.78252 2.92984 0.026742 0.026742 -0.033757 -P 2.94804 -0.01621 -0.01631 -0.156707 0.163336 -0.016787 -P -0.01621 2.94804 -0.01631 0.163336 -0.156707 -0.016787 -P 0.03188 0.03188 2.94458 -0.035195 -0.035195 -0.013641 -P 2.8989 -0.00889 5.8913 0.129242 0.078304 -0.029029 -P -0.00889 2.8989 5.8913 0.078304 0.129242 -0.029029 -P 2.91093 5.86586 11.68334 0.079964 -0.122892 -0.013627 -P 0.03006 5.82956 2.90717 -0.056706 0.005013 0.027868 -P 5.86586 2.91093 11.68334 -0.122892 0.079964 -0.013627 -P 5.82956 0.03006 2.90717 0.005013 -0.056706 0.027868 -P 2.92846 5.84338 5.87368 -0.063739 -0.013921 0.038782 -P 5.84338 2.92846 5.87368 -0.013921 -0.063739 0.038782 -P 5.8237 5.8237 2.94693 -0.001053 -0.001053 -0.019792 -P 2.91884 2.91884 8.7792 -0.008761 -0.008761 0.072283 -P 2.94332 8.77964 2.9329 0.029669 -0.022227 0.062892 -P 8.77964 2.94332 2.9329 -0.022227 0.029669 0.062892 -P 2.92845 2.92845 2.92411 -0.010289 -0.010289 -0.005136 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35649623 stress="0.80413 0.64839 0.40476 0.64839 0.80413 0.40476 0.40476 0.40476 5.09664" pbc="T T T" -In 10.43461 10.43461 10.55457 -0.177285 -0.177285 -0.091051 -In 10.41821 7.08667 7.03849 -0.322127 0.339183 0.010362 -In 7.08667 10.41821 7.03849 0.339183 -0.322127 0.010362 -In 7.09623 7.09623 10.54711 0.066924 0.066924 -0.237862 -In 1.45513 10.1966 7.33243 -0.191304 0.128587 -0.149899 -In 1.46701 7.35423 10.22486 -0.116192 -0.107839 0.189376 -In 10.1966 1.45513 7.33243 0.128587 -0.191304 -0.149899 -In 10.24758 7.30529 1.46176 0.016085 0.029896 0.050353 -In 7.35423 1.46701 10.22486 -0.107839 -0.116192 0.189376 -In 7.30529 10.24758 1.46176 0.029896 0.016085 0.050353 -In 10.2624 10.2624 4.395 -0.052072 -0.052072 0.031182 -In 10.20828 4.38846 10.23554 0.14123 0.069461 0.180463 -In 4.38846 10.20828 10.23554 0.069461 0.14123 0.180463 -In 7.30402 7.30402 4.36736 0.072287 0.072287 0.067222 -In 7.35015 4.35379 7.33429 -0.179586 0.170383 -0.150083 -In 4.35379 7.35015 7.33429 0.170383 -0.179586 -0.150083 -In 1.4451 1.4451 10.23335 0.015329 0.015329 -0.044161 -In 1.53465 10.27054 1.52915 -0.009855 0.043042 -0.047384 -In 10.27054 1.53465 1.52915 0.043042 -0.009855 -0.047384 -In 1.52651 7.28077 4.33741 0.029582 -0.019111 -0.044331 -In 1.4472 4.39466 7.33847 0.052319 -0.088755 0.002444 -In 7.28077 1.52651 4.33741 -0.019111 0.029582 -0.044331 -In 4.39466 1.4472 7.33847 -0.088755 0.052319 0.002444 -In 7.27105 4.33766 1.51711 0.038129 -0.099591 0.000536 -In 4.33766 7.27105 1.51711 -0.099591 0.038129 0.000536 -In 10.29299 4.3344 4.35585 -0.018076 -0.003185 -0.033109 -In 4.3344 10.29299 4.35585 -0.003185 -0.018076 -0.033109 -In 4.38374 4.38374 10.2365 -0.022457 -0.022457 -0.048981 -In 1.48449 1.48449 4.41884 -0.052968 -0.052968 0.032406 -In 1.48166 4.3752 1.43604 -0.071913 0.048784 -0.030134 -In 4.3752 1.48166 1.43604 0.048784 -0.071913 -0.030134 -In 4.37097 4.37097 4.41475 0.027675 0.027675 0.060784 -P 8.75979 8.75979 9.78968 0.085259 0.085259 -0.356338 -P 9.10632 9.10632 7.75628 0.278765 0.278765 0.257261 -P 11.6807 11.6807 8.75337 0.04329 0.04329 0.220725 -P 0.12262 8.77449 0.11252 -0.130045 -0.012772 0.01261 -P 8.77449 0.12262 0.11252 -0.012772 -0.130045 0.01261 -P 0.11698 8.76208 5.74819 -0.216722 -0.024881 0.057806 -P 11.69012 5.85766 8.81377 0.067098 0.005419 -0.110824 -P 8.76208 0.11698 5.74819 -0.024881 -0.216722 0.057806 -P 8.78182 5.72869 0.10806 -0.029171 0.232325 0.004388 -P 5.85766 11.69012 8.81377 0.005419 0.067098 -0.110824 -P 5.72869 8.78182 0.10806 0.232325 -0.029171 0.004388 -P 8.75508 5.73836 5.74625 -0.008998 0.028896 0.077855 -P 5.73836 8.75508 5.74625 0.028896 -0.008998 0.077855 -P 5.84576 5.84576 8.75241 -0.003691 -0.003691 0.078385 -P 2.92239 8.7969 8.79316 0.004526 -0.097608 -0.075532 -P 8.7969 2.92239 8.79316 -0.097608 0.004526 -0.075532 -P 8.78252 8.78252 2.92984 0.026844 0.026844 -0.033817 -P 2.94808 -0.01627 -0.01632 -0.157019 0.16376 -0.016784 -P -0.01627 2.94808 -0.01632 0.16376 -0.157019 -0.016784 -P 0.03191 0.03191 2.94459 -0.035245 -0.035245 -0.013675 -P 2.89884 -0.00894 5.89135 0.12962 0.078536 -0.029103 -P -0.00894 2.89884 5.89135 0.078536 0.12962 -0.029103 -P 2.9109 5.8659 11.6833 0.080227 -0.12314 -0.013648 -P 0.03009 5.82954 2.90714 -0.056771 0.005081 0.027943 -P 5.8659 2.9109 11.6833 -0.12314 0.080227 -0.013648 -P 5.82954 0.03009 2.90714 0.005081 -0.056771 0.027943 -P 2.92845 5.84337 5.87369 -0.063876 -0.013893 0.038851 -P 5.84337 2.92845 5.87369 -0.013893 -0.063876 0.038851 -P 5.82367 5.82367 2.94695 -0.000994 -0.000994 -0.019855 -P 2.91882 2.91882 8.77919 -0.008708 -0.008708 0.07247 -P 2.94337 8.77964 2.93291 0.029766 -0.022203 0.063074 -P 8.77964 2.94337 2.93291 -0.022203 0.029766 0.063074 -P 2.92846 2.92846 2.9241 -0.010254 -0.010254 -0.005153 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35691393 stress="0.79523 0.66131 0.41255 0.66131 0.79523 0.41255 0.41255 0.41255 5.0712" pbc="T T T" -In 10.43456 10.43456 10.5548 -0.178244 -0.178244 -0.091573 -In 10.41803 7.08641 7.03845 -0.325199 0.343321 0.010952 -In 7.08641 10.41803 7.03845 0.343321 -0.325199 0.010952 -In 7.09603 7.09603 10.54726 0.067278 0.067278 -0.240091 -In 1.45505 10.1964 7.33257 -0.192615 0.129497 -0.150796 -In 1.46703 7.35435 10.22464 -0.116981 -0.108441 0.190623 -In 10.1964 1.45505 7.33257 0.129497 -0.192615 -0.150796 -In 10.24758 7.30523 1.46163 0.016232 0.030222 0.050819 -In 7.35435 1.46703 10.22464 -0.108441 -0.116981 0.190623 -In 7.30523 10.24758 1.46163 0.030222 0.016232 0.050819 -In 10.26251 10.26251 4.39511 -0.052455 -0.052455 0.031145 -In 10.20817 4.38844 10.23541 0.142202 0.069887 0.181638 -In 4.38844 10.20817 10.23541 0.069887 0.142202 0.181638 -In 7.30395 7.30395 4.36726 0.072902 0.072902 0.067589 -In 7.35023 4.35351 7.33444 -0.180793 0.17151 -0.150995 -In 4.35351 7.35023 7.33444 0.17151 -0.180793 -0.150995 -In 1.44494 1.44494 10.23337 0.015303 0.015303 -0.044921 -In 1.53478 10.27049 1.52928 -0.009922 0.043418 -0.047725 -In 10.27049 1.53478 1.52928 0.043418 -0.009922 -0.047725 -In 1.52658 7.28072 4.33733 0.029855 -0.019509 -0.044745 -In 1.44707 4.39468 7.33849 0.052641 -0.089523 0.002624 -In 7.28072 1.52658 4.33733 -0.019509 0.029855 -0.044745 -In 4.39468 1.44707 7.33849 -0.089523 0.052641 0.002624 -In 7.27092 4.33767 1.51714 0.038172 -0.100305 0.000527 -In 4.33767 7.27092 1.51714 -0.100305 0.038172 0.000527 -In 10.29314 4.3344 4.35592 -0.01804 -0.003146 -0.033253 -In 4.3344 10.29314 4.35592 -0.003146 -0.01804 -0.033253 -In 4.38368 4.38368 10.23653 -0.022701 -0.022701 -0.049614 -In 1.48457 1.48457 4.41892 -0.053227 -0.053227 0.03261 -In 1.48172 4.37516 1.43591 -0.072355 0.049061 -0.030351 -In 4.37516 1.48172 1.43591 0.049061 -0.072355 -0.030351 -In 4.3709 4.3709 4.41481 0.027723 0.027723 0.061135 -P 8.75964 8.75964 9.78946 0.087742 0.087742 -0.363346 -P 9.1088 9.1088 7.75626 0.276248 0.276248 0.262504 -P 11.68052 11.68052 8.75328 0.043864 0.043864 0.222574 -P 0.12281 8.77446 0.11255 -0.130955 -0.01281 0.012678 -P 8.77446 0.12281 0.11255 -0.01281 -0.130955 0.012678 -P 0.11713 8.76191 5.74817 -0.21822 -0.024618 0.058443 -P 11.69001 5.85767 8.81385 0.067623 0.005455 -0.111693 -P 8.76191 0.11713 5.74817 -0.024618 -0.21822 0.058443 -P 8.78179 5.72847 0.10806 -0.029255 0.234123 0.004266 -P 5.85767 11.69001 8.81385 0.005455 0.067623 -0.111693 -P 5.72847 8.78179 0.10806 0.234123 -0.029255 0.004266 -P 8.75491 5.7382 5.74623 -0.008998 0.029247 0.078505 -P 5.7382 8.75491 5.74623 0.029247 -0.008998 0.078505 -P 5.84566 5.84566 8.75231 -0.003801 -0.003801 0.078959 -P 2.92236 8.79702 8.79323 0.004567 -0.098293 -0.076124 -P 8.79702 2.92236 8.79323 -0.098293 0.004567 -0.076124 -P 8.78254 8.78254 2.92983 0.026996 0.026996 -0.033966 -P 2.94819 -0.01645 -0.01634 -0.158069 0.164932 -0.016751 -P -0.01645 2.94819 -0.01634 0.164932 -0.158069 -0.016751 -P 0.03202 0.03202 2.94461 -0.03557 -0.03557 -0.013811 -P 2.89865 -0.00907 5.89149 0.130609 0.079131 -0.029374 -P -0.00907 2.89865 5.89149 0.079131 0.130609 -0.029374 -P 2.9108 5.86605 11.68321 0.080836 -0.124035 -0.013643 -P 0.03017 5.8295 2.90705 -0.057198 0.005164 0.028183 -P 5.86605 2.9108 11.68321 -0.124035 0.080836 -0.013643 -P 5.8295 0.03017 2.90705 0.005164 -0.057198 0.028183 -P 2.92842 5.84334 5.8737 -0.064323 -0.013921 0.039057 -P 5.84334 2.92842 5.8737 -0.013921 -0.064323 0.039057 -P 5.82357 5.82357 2.94699 -0.000933 -0.000933 -0.019994 -P 2.91874 2.91874 8.77917 -0.008621 -0.008621 0.07302 -P 2.94351 8.77963 2.93294 0.029925 -0.022304 0.063596 -P 8.77963 2.94351 2.93294 -0.022304 0.029925 0.063596 -P 2.92847 2.92847 2.92404 -0.010307 -0.010307 -0.005141 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35774048 stress="0.7762 0.68533 0.42839 0.68533 0.7762 0.42839 0.42839 0.42839 5.01878" pbc="T T T" -In 10.43447 10.43447 10.55525 -0.180453 -0.180453 -0.092106 -In 10.41768 7.0859 7.03838 -0.33149 0.351398 0.012254 -In 7.0859 10.41768 7.03838 0.351398 -0.33149 0.012254 -In 7.09564 7.09564 10.54757 0.06813 0.06813 -0.244323 -In 1.45489 10.19599 7.33285 -0.195084 0.131286 -0.152607 -In 1.46707 7.3546 10.22422 -0.118639 -0.109787 0.193036 -In 10.19599 1.45489 7.33285 0.131286 -0.195084 -0.152607 -In 10.24757 7.30509 1.46137 0.016437 0.030848 0.051598 -In 7.3546 1.46707 10.22422 -0.109787 -0.118639 0.193036 -In 7.30509 10.24757 1.46137 0.030848 0.016437 0.051598 -In 10.26274 10.26274 4.39534 -0.053212 -0.053212 0.030978 -In 10.20794 4.38841 10.23515 0.14407 0.070865 0.183895 -In 4.38841 10.20794 10.23515 0.070865 0.14407 0.183895 -In 7.3038 7.3038 4.36705 0.074031 0.074031 0.068254 -In 7.35039 4.35296 7.33474 -0.183189 0.173789 -0.152807 -In 4.35296 7.35039 7.33474 0.173789 -0.183189 -0.152807 -In 1.44463 1.44463 10.23342 0.015382 0.015382 -0.04614 -In 1.53503 10.27041 1.52953 -0.010164 0.044151 -0.048397 -In 10.27041 1.53503 1.52953 0.044151 -0.010164 -0.048397 -In 1.5267 7.28061 4.33717 0.030472 -0.020288 -0.045657 -In 1.44681 4.39473 7.33852 0.053216 -0.090916 0.002992 -In 7.28061 1.5267 4.33717 -0.020288 0.030472 -0.045657 -In 4.39473 1.44681 7.33852 -0.090916 0.053216 0.002992 -In 7.27065 4.3377 1.51719 0.038264 -0.101661 0.000537 -In 4.3377 7.27065 1.51719 -0.101661 0.038264 0.000537 -In 10.29344 4.3344 4.35607 -0.018051 -0.003021 -0.033527 -In 4.3344 10.29344 4.35607 -0.003021 -0.018051 -0.033527 -In 4.38356 4.38356 10.23661 -0.023153 -0.023153 -0.050711 -In 1.48474 1.48474 4.41908 -0.053643 -0.053643 0.033037 -In 1.48183 4.37508 1.43566 -0.073154 0.049572 -0.030769 -In 4.37508 1.48183 1.43566 0.049572 -0.073154 -0.030769 -In 4.37074 4.37074 4.41491 0.02786 0.02786 0.061854 -P 8.75934 8.75934 9.78903 0.092949 0.092949 -0.377765 -P 9.11376 9.11376 7.75622 0.27141 0.27141 0.272495 -P 11.68015 11.68015 8.75312 0.045005 0.045005 0.226305 -P 0.12321 8.77441 0.11262 -0.132733 -0.012883 0.012834 -P 8.77441 0.12321 0.11262 -0.012883 -0.132733 0.012834 -P 0.11745 8.76155 5.74812 -0.221281 -0.024084 0.059814 -P 11.6898 5.85768 8.81402 0.068724 0.005509 -0.113434 -P 8.76155 0.11745 5.74812 -0.024084 -0.221281 0.059814 -P 8.78173 5.72805 0.10805 -0.02939 0.237716 0.004025 -P 5.85768 11.6898 8.81402 0.005509 0.068724 -0.113434 -P 5.72805 8.78173 0.10805 0.237716 -0.02939 0.004025 -P 8.75456 5.73787 5.74617 -0.009005 0.029867 0.079805 -P 5.73787 8.75456 5.74617 0.029867 -0.009005 0.079805 -P 5.84548 5.84548 8.75211 -0.004051 -0.004051 0.080097 -P 2.92229 8.79725 8.79337 0.00464 -0.099641 -0.077305 -P 8.79725 2.92229 8.79337 -0.099641 0.00464 -0.077305 -P 8.78258 8.78258 2.92982 0.0273 0.0273 -0.034275 -P 2.94843 -0.01682 -0.01639 -0.160174 0.167277 -0.016692 -P -0.01682 2.94843 -0.01639 0.167277 -0.160174 -0.016692 -P 0.03222 0.03222 2.94466 -0.036226 -0.036226 -0.014093 -P 2.89827 -0.00933 5.89177 0.132561 0.080317 -0.029901 -P -0.00933 2.89827 5.89177 0.080317 0.132561 -0.029901 -P 2.91061 5.86634 11.68301 0.082047 -0.125822 -0.013648 -P 0.03034 5.82941 2.90687 -0.058059 0.005327 0.02866 -P 5.86634 2.91061 11.68301 -0.125822 0.082047 -0.013648 -P 5.82941 0.03034 2.90687 0.005327 -0.058059 0.02866 -P 2.92837 5.84329 5.87374 -0.06522 -0.013988 0.039472 -P 5.84329 2.92837 5.87374 -0.013988 -0.06522 0.039472 -P 5.82338 5.82338 2.94708 -0.00081 -0.00081 -0.020263 -P 2.91858 2.91858 8.77912 -0.008455 -0.008455 0.074112 -P 2.94379 8.77961 2.93299 0.030225 -0.022492 0.064653 -P 8.77961 2.94379 2.93299 -0.022492 0.030225 0.064653 -P 2.92848 2.92848 2.92393 -0.010425 -0.010425 -0.005122 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.26669671 stress="1.72184 -0.17088 -0.04653 -0.17088 1.72184 -0.04653 -0.04653 -0.04653 6.71088" pbc="T T T" -In 10.43621 10.43621 10.54961 -0.001081 -0.001081 -0.036936 -In 10.43589 7.12601 7.01464 -0.007858 0.01065 0.075218 -In 7.12601 10.43589 7.01464 0.01065 -0.007858 0.075218 -In 7.12584 7.12584 10.54782 0.005211 0.005211 -0.062194 -In 1.45552 10.21402 7.30756 4.3e-5 0.02312 0.028715 -In 1.45558 7.347 10.25394 0.000433 -0.017077 -0.007463 -In 10.21402 1.45552 7.30756 0.02312 4.3e-5 0.028715 -In 10.24514 7.31583 1.47555 -0.001348 0.01176 -0.010013 -In 7.347 1.45558 10.25394 -0.017077 0.000433 -0.007463 -In 7.31583 10.24514 1.47555 0.01176 -0.001348 -0.010013 -In 10.24677 10.24677 4.38206 0.004533 0.004533 -0.018733 -In 10.21974 4.39652 10.25881 0.011253 -0.002595 -0.024712 -In 4.39652 10.21974 10.25881 -0.002595 0.011253 -0.024712 -In 7.31513 7.31513 4.38133 0.008409 0.008409 -0.01604 -In 7.34192 4.39624 7.30297 -0.013921 -0.002134 0.04769 -In 4.39624 7.34192 7.30297 -0.002134 -0.013921 0.04769 -In 1.45645 1.45645 10.23577 0.022181 0.022181 -0.016304 -In 1.54073 10.27201 1.54247 -0.068063 0.037982 -0.092995 -In 10.27201 1.54073 1.54247 0.037982 -0.068063 -0.092995 -In 1.52901 7.27617 4.33486 -0.003772 0.028355 0.030125 -In 1.45623 4.39438 7.32815 0.027075 -0.017514 0.062138 -In 7.27617 1.52901 4.33486 0.028355 -0.003772 0.030125 -In 4.39438 1.45623 7.32815 -0.017514 0.027075 0.062138 -In 7.27225 4.32907 1.52605 0.035022 0.001952 -0.04411 -In 4.32907 7.27225 1.52605 0.001952 0.035022 -0.04411 -In 10.29529 4.33447 4.34393 -0.067464 -0.020369 -0.007224 -In 4.33447 10.29529 4.34393 -0.020369 -0.067464 -0.007224 -In 4.39525 4.39525 10.23562 -0.020913 -0.020913 -0.037306 -In 1.47462 1.47462 4.40486 -0.001914 -0.001914 -0.004261 -In 1.46584 4.39108 1.4556 0.038016 -0.053169 -0.043586 -In 4.39108 1.46584 1.4556 -0.053169 0.038016 -0.043586 -In 4.38196 4.38196 4.40535 -0.016489 -0.016489 0.009317 -P 8.78102 8.78102 9.80972 0.007178 0.007178 -0.061924 -P 8.78116 8.78116 7.753 0.003857 0.003857 0.075384 -P 11.69304 11.69304 8.76603 0.00882 0.00882 0.021492 -P 0.11013 8.78526 0.13341 -0.041614 -0.024505 -0.060464 -P 8.78526 0.11013 0.13341 -0.024505 -0.041614 -0.060464 -P 0.10665 8.7773 5.72603 -0.049073 0.032083 0.073332 -P 11.69323 5.8683 8.79513 0.012705 -0.015763 -0.007217 -P 8.7773 0.10665 5.72603 0.032083 -0.049073 0.073332 -P 8.77724 5.74628 0.13057 0.03167 0.04802 -0.071723 -P 5.8683 11.69323 8.79513 -0.015763 0.012705 -0.007217 -P 5.74628 8.77724 0.13057 0.04802 0.03167 -0.071723 -P 8.7823 5.74905 5.72825 -0.033563 0.049483 0.075724 -P 5.74905 8.7823 5.72825 0.049483 -0.033563 0.075724 -P 5.86771 5.86771 8.76576 -0.016479 -0.016479 0.022065 -P 2.92909 8.7808 8.7803 0.004928 0.001072 0.003652 -P 8.7808 2.92909 8.7803 0.001072 0.004928 0.003652 -P 8.7806 8.7806 2.92927 0.002892 0.002892 0.003485 -P 2.93367 0.00141 -0.00349 -0.003233 0.033018 -0.040163 -P 0.00141 2.93367 -0.00349 0.033018 -0.003233 -0.040163 -P 0.01669 0.01669 2.94344 0.029145 0.029145 0.021537 -P 2.91646 0.00334 5.86737 -0.007873 0.052778 0.065802 -P 0.00334 2.91646 5.86737 0.052778 -0.007873 0.065802 -P 2.91758 5.85371 11.69879 -0.000377 -0.052511 -0.058808 -P 0.01418 5.84373 2.91975 0.030221 -0.020941 -0.049387 -P 5.85371 2.91758 11.69879 -0.052511 -0.000377 -0.058808 -P 5.84373 0.01418 2.91975 -0.020941 0.030221 -0.049387 -P 2.93298 5.84788 5.86454 0.005547 -0.041561 0.067237 -P 5.84788 2.93298 5.86454 -0.041561 0.005547 0.067237 -P 5.83774 5.83774 2.94432 -0.023639 -0.023639 0.044542 -P 2.92573 2.92573 8.78153 0.002043 0.002043 0.01315 -P 2.94133 8.77549 2.94177 0.01451 0.016922 0.01328 -P 8.77549 2.94133 2.94177 0.016922 0.01451 0.01328 -P 2.92909 2.92909 2.92527 -0.006072 -0.006072 -0.007371 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.27552643 stress="1.79425 -0.00999 0.1056 -0.00999 1.79425 0.1056 0.1056 0.1056 6.39934" pbc="T T T" -In 10.4354 10.4354 10.55013 0.016006 0.016006 -0.082705 -In 10.43552 7.12802 7.01818 -0.006908 -0.021454 0.077457 -In 7.12802 10.43552 7.01818 -0.021454 -0.006908 0.077457 -In 7.12732 7.12732 10.54631 -0.021163 -0.021163 -0.092447 -In 1.45497 10.21524 7.30809 0.009712 0.025288 0.042198 -In 1.45477 7.34606 10.2553 0.015917 -0.019967 -0.039602 -In 10.21524 1.45497 7.30809 0.025288 0.009712 0.042198 -In 10.24484 7.31662 1.47374 0.003132 0.006653 0.01063 -In 7.34606 1.45477 10.2553 -0.019967 0.015917 -0.039602 -In 7.31662 10.24484 1.47374 0.006653 0.003132 0.01063 -In 10.24678 10.24678 4.38256 0.010191 0.010191 -0.033838 -In 10.22146 4.39658 10.25964 -0.00061 -0.006464 -0.05574 -In 4.39658 10.22146 10.25964 -0.006464 -0.00061 -0.05574 -In 7.31614 7.31614 4.38117 -0.005526 -0.005526 -0.015903 -In 7.34051 4.39583 7.30392 -0.010599 0.003697 0.064345 -In 4.39583 7.34051 7.30392 0.003697 -0.010599 0.064345 -In 1.45765 1.45765 10.23686 0.020063 0.020063 -0.05085 -In 1.53247 10.27869 1.53245 0.015214 -0.049346 -0.005625 -In 10.27869 1.53247 1.53245 -0.049346 0.015214 -0.005625 -In 1.5255 7.27421 4.34096 0.028678 0.064875 -0.005809 -In 1.45716 4.39252 7.3306 0.035084 -0.00029 0.070743 -In 7.27421 1.5255 4.34096 0.064875 0.028678 -0.005809 -In 4.39252 1.45716 7.3306 -0.00029 0.035084 0.070743 -In 7.2702 4.33315 1.51902 0.074391 -0.037451 0.007919 -In 4.33315 7.2702 1.51902 -0.037451 0.074391 0.007919 -In 10.29207 4.33484 4.34543 -0.020818 0.003378 0.028518 -In 4.33484 10.29207 4.34543 0.003378 -0.020818 0.028518 -In 4.39347 4.39347 10.23629 -0.007937 -0.007937 -0.084108 -In 1.47585 1.47585 4.40527 -0.008933 -0.008933 0.003126 -In 1.46826 4.38822 1.45237 0.032201 -0.048407 -0.028628 -In 4.38822 1.46826 1.45237 -0.048407 0.032201 -0.028628 -In 4.37999 4.37999 4.40668 -0.007821 -0.007821 0.011364 -P 8.78088 8.78088 9.81318 0.01804 0.01804 -0.191066 -P 8.78136 8.78136 7.74977 0.004092 0.004092 0.214726 -P 11.6938 11.6938 8.76535 0.002879 0.002879 0.058804 -P 0.10739 8.7838 0.12941 -0.030461 -0.019891 -0.040707 -P 8.7838 0.10739 0.12941 -0.019891 -0.030461 -0.040707 -P 0.102 8.77998 5.73237 -0.010345 0.01157 0.025366 -P 11.69379 5.86732 8.79391 0.015133 -0.011771 0.009199 -P 8.77998 0.102 5.73237 0.01157 -0.010345 0.025366 -P 8.77979 5.75023 0.12541 0.013109 0.021595 -0.042938 -P 5.86732 11.69379 8.79391 -0.011771 0.015133 0.009199 -P 5.75023 8.77979 0.12541 0.021595 0.013109 -0.042938 -P 8.77778 5.75371 5.73471 0.021291 0.01418 0.031542 -P 5.75371 8.77778 5.73471 0.01418 0.021291 0.031542 -P 5.8668 5.8668 8.76549 -0.015606 -0.015606 0.050767 -P 2.92926 8.78078 8.77956 -0.00082 0.002748 0.022258 -P 8.78078 2.92926 8.77956 0.002748 -0.00082 0.022258 -P 8.7803 8.7803 2.92965 0.012034 0.012034 -0.00865 -P 2.93388 0.00195 -0.00563 -0.005075 0.045601 -0.043451 -P 0.00195 2.93388 -0.00563 0.045601 -0.005075 -0.043451 -P 0.01852 0.01852 2.94215 0.012955 0.012955 0.050246 -P 2.91455 0.00985 5.87449 0.022711 -0.01711 -0.007922 -P 0.00985 2.91455 5.87449 -0.01711 0.022711 -0.007922 -P 2.91773 5.84894 11.69461 -0.002321 -0.012883 -0.031757 -P 0.01771 5.84268 2.91326 -0.000888 -0.024951 0.008016 -P 5.84894 2.91773 11.69461 -0.012883 -0.002321 -0.031757 -P 5.84268 0.01771 2.91326 -0.024951 -0.000888 0.008016 -P 2.93454 5.84569 5.87059 -0.017178 -0.034616 0.025463 -P 5.84569 2.93454 5.87059 -0.034616 -0.017178 0.025463 -P 5.8368 5.8368 2.94645 -0.019727 -0.019727 0.024484 -P 2.92645 2.92645 8.78065 -0.006762 -0.006762 0.0432 -P 2.94303 8.77876 2.94325 -0.060591 -0.020662 -0.063262 -P 8.77876 2.94303 2.94325 -0.020662 -0.060591 -0.063262 -P 2.92799 2.92799 2.92545 0.002932 0.002932 -0.013578 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.28476417 stress="1.64949 0.03839 0.07781 0.03839 1.64949 0.07781 0.07781 0.07781 7.2332" pbc="T T T" -In 10.436 10.436 10.54532 -0.003263 -0.003263 -0.046854 -In 10.43492 7.12763 7.02453 -0.010594 0.000731 0.044032 -In 7.12763 10.43492 7.02453 0.000731 -0.010594 0.044032 -In 7.12671 7.12671 10.53998 0.009124 0.009124 -0.05175 -In 1.45531 10.21734 7.3109 0.008478 0.021557 0.024851 -In 1.45536 7.34441 10.2535 0.014278 -0.01669 -0.023522 -In 10.21734 1.45531 7.3109 0.021557 0.008478 0.024851 -In 10.24489 7.31739 1.47356 0.009565 -0.009338 0.015779 -In 7.34441 1.45536 10.2535 -0.01669 0.014278 -0.023522 -In 7.31739 10.24489 1.47356 -0.009338 0.009565 0.015779 -In 10.24741 10.24741 4.38072 0.009509 0.009509 -0.015703 -In 10.22222 4.39621 10.25662 0.00397 -0.006194 -0.030461 -In 4.39621 10.22222 10.25662 -0.006194 0.00397 -0.030461 -In 7.31627 7.31627 4.38012 -0.009382 -0.009382 -0.005708 -In 7.33922 4.39587 7.30828 -0.009317 0.002772 0.033454 -In 4.39587 7.33922 7.30828 0.002772 -0.009317 0.033454 -In 1.45942 1.45942 10.23426 0.004765 0.004765 -0.031843 -In 1.5296 10.27874 1.52751 0.015533 -0.039447 -0.001586 -In 10.27874 1.5296 1.52751 -0.039447 0.015533 -0.001586 -In 1.52564 7.27728 4.34341 0.011293 0.036234 -0.001607 -In 1.45973 4.39165 7.33605 0.013304 -0.002192 0.037033 -In 7.27728 1.52564 4.34341 0.036234 0.011293 -0.001607 -In 4.39165 1.45973 7.33605 -0.002192 0.013304 0.037033 -In 7.27381 4.33274 1.51628 0.044629 -0.020118 0.001379 -In 4.33274 7.27381 1.51628 -0.020118 0.044629 0.001379 -In 10.28931 4.33522 4.34786 -0.012222 0.005386 0.015537 -In 4.33522 10.28931 4.34786 0.005386 -0.012222 0.015537 -In 4.39216 4.39216 10.23146 0.000278 0.000278 -0.041854 -In 1.47587 1.47587 4.40565 0.000531 0.000531 0.019313 -In 1.47134 4.38395 1.44914 0.012113 -0.016857 -0.014113 -In 4.38395 1.47134 1.44914 -0.016857 0.012113 -0.014113 -In 4.37861 4.37861 4.40799 -0.005817 -0.005817 0.016914 -P 8.78191 8.78191 9.80311 0.002933 0.002933 0.210459 -P 8.7817 8.7817 7.76139 0.004462 0.004462 -0.184313 -P 11.69432 11.69432 8.76863 0.015607 0.015607 0.02747 -P 0.10428 8.78191 0.12509 -0.014646 -0.005113 -0.034468 -P 8.78191 0.10428 0.12509 -0.005113 -0.014646 -0.034468 -P 0.09923 8.78192 5.73684 0.000983 -0.002895 0.016807 -P 11.69496 5.86615 8.79392 0.016426 -0.010876 0.019419 -P 8.78192 0.09923 5.73684 -0.002895 0.000983 0.016807 -P 8.78177 5.75336 0.12041 -0.003409 0.00777 -0.027759 -P 5.86615 11.69496 8.79392 -0.010876 0.016426 0.019419 -P 5.75336 8.78177 0.12041 0.00777 -0.003409 -0.027759 -P 8.777 5.75672 5.7396 0.017558 -0.005574 0.017119 -P 5.75672 8.777 5.7396 -0.005574 0.017558 0.017119 -P 5.86543 5.86543 8.76847 -0.016208 -0.016208 0.016366 -P 2.92929 8.78095 8.78058 -0.007718 0.001385 0.015428 -P 8.78095 2.92929 8.78058 0.001385 -0.007718 0.015428 -P 8.78089 8.78089 2.92929 0.008014 0.008014 -0.008922 -P 2.93367 0.00498 -0.00927 -0.011941 0.013995 -0.033481 -P 0.00498 2.93367 -0.00927 0.013995 -0.011941 -0.033481 -P 0.02015 0.02015 2.94462 0.000726 0.000726 0.0095 -P 2.91506 0.0118 5.87728 0.029334 -0.026032 -0.015462 -P 0.0118 2.91506 5.87728 -0.026032 0.029334 -0.015462 -P 2.91766 5.84596 11.69075 0.013248 0.010787 -0.010982 -P 0.01928 5.84067 2.91077 0.000686 -0.02095 0.030169 -P 5.84596 2.91766 11.69075 0.010787 0.013248 -0.010982 -P 5.84067 0.01928 2.91077 -0.02095 0.000686 0.030169 -P 2.93421 5.84257 5.87492 -0.017023 -3.6e-5 0.002743 -P 5.84257 2.93421 5.87492 -3.6e-5 -0.017023 0.002743 -P 5.83517 5.83517 2.94892 -0.010172 -0.010172 -0.018648 -P 2.92636 2.92636 8.78288 -0.008407 -0.008407 0.028335 -P 2.94012 8.77899 2.94007 -0.04523 -0.00232 -0.043257 -P 8.77899 2.94012 2.94007 -0.00232 -0.04523 -0.043257 -P 2.92766 2.92766 2.92471 0.002012 0.002012 0.003134 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.28485728 stress="1.637 0.04393 0.07502 0.04393 1.637 0.07502 0.07502 0.07502 7.32315" pbc="T T T" -In 10.43606 10.43606 10.54483 -0.005304 -0.005304 -0.042987 -In 10.43486 7.12759 7.02517 -0.010963 0.003023 0.040424 -In 7.12759 10.43486 7.02517 0.003023 -0.010963 0.040424 -In 7.12665 7.12665 10.53933 0.012275 0.012275 -0.047375 -In 1.45534 10.21756 7.31119 0.008338 0.021101 0.022986 -In 1.45543 7.34425 10.25332 0.014078 -0.016253 -0.0218 -In 10.21756 1.45534 7.31119 0.021101 0.008338 0.022986 -In 10.2449 7.31747 1.47354 0.010215 -0.010991 0.016301 -In 7.34425 1.45543 10.25332 -0.016253 0.014078 -0.0218 -In 7.31747 10.2449 1.47354 -0.010991 0.010215 0.016301 -In 10.24747 10.24747 4.38053 0.009399 0.009399 -0.013751 -In 10.2223 4.39617 10.25631 0.004409 -0.006149 -0.027729 -In 4.39617 10.2223 10.25631 -0.006149 0.004409 -0.027729 -In 7.31628 7.31628 4.38001 -0.009759 -0.009759 -0.004594 -In 7.33909 4.39588 7.30873 -0.009163 0.002685 0.030216 -In 4.39588 7.33909 7.30873 0.002685 -0.009163 0.030216 -In 1.4596 1.4596 10.234 0.003107 0.003107 -0.029842 -In 1.52931 10.27875 1.52701 0.015629 -0.038413 -0.001097 -In 10.27875 1.52931 1.52701 -0.038413 0.015629 -0.001097 -In 1.52566 7.27759 4.34366 0.009518 0.033165 -0.001275 -In 1.45999 4.39156 7.33661 0.010988 -0.002352 0.033396 -In 7.27759 1.52566 4.34366 0.033165 0.009518 -0.001275 -In 4.39156 1.45999 7.33661 -0.002352 0.010988 0.033396 -In 7.27417 4.3327 1.516 0.041438 -0.018335 0.000795 -In 4.3327 7.27417 1.516 -0.018335 0.041438 0.000795 -In 10.28903 4.33526 4.34811 -0.011191 0.005572 0.01411 -In 4.33526 10.28903 4.34811 0.005572 -0.011191 0.01411 -In 4.39203 4.39203 10.23097 0.001199 0.001199 -0.037347 -In 1.47587 1.47587 4.40569 0.001517 0.001517 0.020933 -In 1.47165 4.38352 1.44881 0.009991 -0.013522 -0.012563 -In 4.38352 1.47165 1.44881 -0.013522 0.009991 -0.012563 -In 4.37847 4.37847 4.40812 -0.005565 -0.005565 0.017389 -P 8.78202 8.78202 9.80208 0.001425 0.001425 0.253802 -P 8.78174 8.78174 7.76258 0.004485 0.004485 -0.226992 -P 11.69438 11.69438 8.76896 0.016944 0.016944 0.024238 -P 0.10396 8.78172 0.12465 -0.013049 -0.003602 -0.033868 -P 8.78172 0.10396 0.12465 -0.003602 -0.013049 -0.033868 -P 0.09895 8.78212 5.73729 0.002142 -0.004336 0.015918 -P 11.69508 5.86603 8.79392 0.016555 -0.010776 0.020456 -P 8.78212 0.09895 5.73729 -0.004336 0.002142 0.015918 -P 8.78197 5.75368 0.1199 -0.005094 0.006383 -0.026239 -P 5.86603 11.69508 8.79392 -0.010776 0.016555 0.020456 -P 5.75368 8.78197 0.1199 0.006383 -0.005094 -0.026239 -P 8.77692 5.75703 5.74009 0.017147 -0.007589 0.015623 -P 5.75703 8.77692 5.74009 -0.007589 0.017147 0.015623 -P 5.86529 5.86529 8.76877 -0.016287 -0.016287 0.012814 -P 2.9293 8.78096 8.78068 -0.008428 0.001245 0.014715 -P 8.78096 2.9293 8.78068 0.001245 -0.008428 0.014715 -P 8.78095 8.78095 2.92926 0.007605 0.007605 -0.00896 -P 2.93365 0.00529 -0.00964 -0.012629 0.010752 -0.032469 -P 0.00529 2.93365 -0.00964 0.010752 -0.012629 -0.032469 -P 0.02031 0.02031 2.94487 -0.000527 -0.000527 0.005318 -P 2.91511 0.012 5.87756 0.030016 -0.026938 -0.016243 -P 0.012 2.91511 5.87756 -0.026938 0.030016 -0.016243 -P 2.91765 5.84566 11.69036 0.014831 0.013205 -0.00887 -P 0.01944 5.84046 2.91052 0.000828 -0.020534 0.032401 -P 5.84566 2.91765 11.69036 0.013205 0.014831 -0.00887 -P 5.84046 0.01944 2.91052 -0.020534 0.000828 0.032401 -P 2.93417 5.84225 5.87536 -0.016989 0.0035 0.00041 -P 5.84225 2.93417 5.87536 0.0035 -0.016989 0.00041 -P 5.835 5.835 2.94917 -0.009191 -0.009191 -0.023029 -P 2.92635 2.92635 8.78311 -0.008576 -0.008576 0.026799 -P 2.93982 8.77902 2.93975 -0.043675 -0.000453 -0.041233 -P 8.77902 2.93982 2.93975 -0.000453 -0.043675 -0.041233 -P 2.92763 2.92763 2.92463 0.001922 0.001922 0.004854 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29023783 stress="1.77892 0.00838 -0.01284 0.00838 1.77892 -0.01284 -0.01284 -0.01284 6.79672" pbc="T T T" -In 10.43615 10.43615 10.53878 0.008769 0.008769 -0.001628 -In 10.43376 7.1275 7.03215 0.022325 -0.007522 0.011056 -In 7.1275 10.43376 7.03215 -0.007522 0.022325 0.011056 -In 7.12698 7.12698 10.53193 0.001747 0.001747 -0.002973 -In 1.4561 10.22035 7.3146 0.005236 0.011528 -0.003516 -In 1.45672 7.34208 10.2507 0.007538 -0.00764 0.008763 -In 10.22035 1.4561 7.3146 0.011528 0.005236 -0.003516 -In 10.24557 7.31733 1.47443 0.015706 -0.0245 0.010651 -In 7.34208 1.45672 10.2507 -0.00764 0.007538 0.008763 -In 7.31733 10.24557 1.47443 -0.0245 0.015706 0.010651 -In 10.2485 10.2485 4.37838 0.005114 0.005114 0.011671 -In 10.2231 4.39553 10.25246 0.006499 -0.004185 0.009851 -In 4.39553 10.2231 10.25246 -0.004185 0.006499 0.009851 -In 7.31577 7.31577 4.37899 -0.009523 -0.009523 0.00434 -In 7.33761 4.39607 7.31368 -0.003569 -0.004808 -0.008465 -In 4.39607 7.33761 7.31368 -0.004808 -0.003569 -0.008465 -In 1.46104 1.46104 10.23031 -0.010148 -0.010148 0.005152 -In 1.52827 10.27639 1.52347 -0.012006 0.001576 -0.024089 -In 10.27639 1.52827 1.52347 0.001576 -0.012006 -0.024089 -In 1.52635 7.28181 4.3453 -0.014561 -0.002582 0.007784 -In 1.46248 4.3908 7.34251 -0.012067 -0.006037 -0.008667 -In 7.28181 1.52635 4.3453 -0.002582 -0.014561 0.007784 -In 4.3908 1.46248 7.34251 -0.006037 -0.012067 -0.008667 -In 7.27929 4.33127 1.51412 0.003958 0.00919 -0.015186 -In 4.33127 7.27929 1.51412 0.00919 0.003958 -0.015186 -In 10.2864 4.33587 4.3507 -0.020326 -0.003822 -0.014808 -In 4.33587 10.2864 4.3507 -0.003822 -0.020326 -0.014808 -In 4.39119 4.39119 10.22525 0.004138 0.004138 0.023223 -In 1.47598 1.47598 4.40726 0.006377 0.006377 0.028653 -In 1.47443 4.37968 1.44576 -0.009561 0.016053 -0.003387 -In 4.37968 1.47443 1.44576 0.016053 -0.009561 -0.003387 -In 4.37715 4.37715 4.41012 0.000886 0.000886 0.016456 -P 8.78283 8.78283 9.81081 -0.008651 -0.008651 -0.029986 -P 8.78225 8.78225 7.7566 0.004719 0.004719 0.049497 -P 11.6958 11.6958 8.77277 0.021171 0.021171 -0.016898 -P 0.10096 8.78017 0.1195 0.007219 0.004007 -0.020312 -P 8.78017 0.10096 0.1195 0.004007 0.007219 -0.020312 -P 0.09714 8.78322 5.74142 0.009018 -0.006879 0.013641 -P 11.69694 5.86453 8.79519 0.009931 -0.006191 0.013757 -P 8.78322 0.09714 5.74142 -0.006879 0.009018 0.013641 -P 8.78304 5.75628 0.11476 -0.009234 -0.008156 -0.008794 -P 5.86453 11.69694 8.79519 -0.006191 0.009931 0.013757 -P 5.75628 8.78304 0.11476 -0.008156 -0.009234 -0.008794 -P 8.77744 5.75867 5.7445 -0.004269 -0.018891 0.006481 -P 5.75867 8.77744 5.7445 -0.018891 -0.004269 0.006481 -P 5.86331 5.86331 8.77166 -0.007655 -0.007655 -0.02169 -P 2.92879 8.78115 8.78232 -0.009132 -0.00096 -0.00199 -P 8.78115 2.92879 8.78232 -0.00096 -0.009132 -0.00199 -P 8.78185 8.78185 2.92845 -0.001368 -0.001368 -0.001387 -P 2.93271 0.00809 -0.01422 -0.013916 -0.021283 -0.009977 -P 0.00809 2.93271 -0.01422 -0.021283 -0.013916 -0.009977 -P 0.02143 0.02143 2.94694 -0.00271 -0.00271 -0.038469 -P 2.91733 0.01168 5.8785 0.021108 -0.012178 -0.000824 -P 0.01168 2.91733 5.8785 -0.012178 0.021108 -0.000824 -P 2.91852 5.84439 11.6871 0.023786 0.020034 0.007709 -P 0.02059 5.83777 2.91079 0.009578 -0.010981 0.031723 -P 5.84439 2.91852 11.6871 0.020034 0.023786 0.007709 -P 5.83777 0.02059 2.91079 -0.010981 0.009578 0.031723 -P 2.93288 5.84028 5.87843 -0.007731 0.030767 -0.009161 -P 5.84028 2.93288 5.87843 0.030767 -0.007731 -0.009161 -P 5.83328 5.83328 2.94947 -0.001739 -0.001739 -0.047087 -P 2.92576 2.92576 8.78635 -0.00448 -0.00448 -0.00218 -P 2.93505 8.77915 2.93494 0.003259 0.019638 0.010211 -P 8.77915 2.93505 2.93494 0.019638 0.003259 0.010211 -P 2.92752 2.92752 2.92441 -0.001618 -0.001618 0.018404 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.29024833 stress="1.77299 0.01016 -0.00827 0.01016 1.77299 -0.00827 -0.00827 -0.00827 6.82309" pbc="T T T" -In 10.43615 10.43615 10.53907 0.008047 0.008047 -0.003697 -In 10.43382 7.12751 7.03182 0.020743 -0.007043 0.012488 -In 7.12751 10.43382 7.03182 -0.007043 0.020743 0.012488 -In 7.12697 7.12697 10.53229 0.002293 0.002293 -0.005169 -In 1.45606 10.22021 7.31444 0.005397 0.012013 -0.002224 -In 1.45666 7.34218 10.25083 0.00788 -0.008126 0.007212 -In 10.22021 1.45606 7.31444 0.012013 0.005397 -0.002224 -In 10.24554 7.31733 1.47439 0.015456 -0.023848 0.010926 -In 7.34218 1.45666 10.25083 -0.008126 0.00788 0.007212 -In 7.31733 10.24554 1.47439 -0.023848 0.015456 0.010926 -In 10.24845 10.24845 4.37848 0.005352 0.005352 0.010364 -In 10.22306 4.39556 10.25265 0.006419 -0.004289 0.007961 -In 4.39556 10.22306 10.25265 -0.004289 0.006419 0.007961 -In 7.31579 7.31579 4.37904 -0.009561 -0.009561 0.003855 -In 7.33768 4.39606 7.31344 -0.003856 -0.004448 -0.006563 -In 4.39606 7.33768 7.31344 -0.004448 -0.003856 -0.006563 -In 1.46097 1.46097 10.23049 -0.009463 -0.009463 0.003385 -In 1.52832 10.27651 1.52364 -0.010679 -0.00039 -0.023001 -In 10.27651 1.52832 1.52364 -0.00039 -0.010679 -0.023001 -In 1.52632 7.2816 4.34522 -0.013393 -0.000818 0.007371 -In 1.46236 4.39084 7.34222 -0.01092 -0.005864 -0.006584 -In 7.2816 1.52632 4.34522 -0.000818 -0.013393 0.007371 -In 4.39084 1.46236 7.34222 -0.005864 -0.01092 -0.006584 -In 7.27904 4.33134 1.51421 0.005792 0.007855 -0.014408 -In 4.33134 7.27904 1.51421 0.007855 0.005792 -0.014408 -In 10.28653 4.33584 4.35057 -0.019915 -0.003364 -0.013377 -In 4.33584 10.28653 4.35057 -0.003364 -0.019915 -0.013377 -In 4.39123 4.39123 10.22553 0.003989 0.003989 0.020199 -In 1.47597 1.47597 4.40719 0.006142 0.006142 0.02829 -In 1.4743 4.37986 1.44591 -0.008598 0.014593 -0.003834 -In 4.37986 1.4743 1.44591 0.014593 -0.008598 -0.003834 -In 4.37722 4.37722 4.41002 0.000553 0.000553 0.016521 -P 8.78279 8.78279 9.81039 -0.008154 -0.008154 -0.016377 -P 8.78223 8.78223 7.75689 0.004702 0.004702 0.036708 -P 11.69573 11.69573 8.77259 0.020974 0.020974 -0.01488 -P 0.1011 8.78024 0.11975 0.006227 0.003668 -0.020999 -P 8.78024 0.1011 0.11975 0.003668 0.006227 -0.020999 -P 0.09723 8.78316 5.74122 0.008714 -0.006733 0.013741 -P 11.69685 5.86461 8.79513 0.010239 -0.006404 0.014101 -P 8.78316 0.09723 5.74122 -0.006733 0.008714 0.013741 -P 8.78299 5.75616 0.11501 -0.009052 -0.007447 -0.009683 -P 5.86461 11.69685 8.79513 -0.006404 0.010239 0.014101 -P 5.75616 8.78299 0.11501 -0.007447 -0.009052 -0.009683 -P 8.77742 5.75859 5.74429 -0.003243 -0.018367 0.006927 -P 5.75859 8.77742 5.74429 -0.018367 -0.003243 0.006927 -P 5.8634 5.8634 8.77152 -0.008091 -0.008091 -0.019998 -P 2.92882 8.78114 8.78224 -0.009085 -0.000851 -0.001165 -P 8.78114 2.92882 8.78224 -0.000851 -0.009085 -0.001165 -P 8.7818 8.7818 2.92849 -0.000925 -0.000925 -0.001769 -P 2.93276 0.00796 -0.014 -0.013857 -0.0197 -0.011103 -P 0.00796 2.93276 -0.014 -0.0197 -0.013857 -0.011103 -P 0.02137 0.02137 2.94684 -0.002613 -0.002613 -0.036334 -P 2.91723 0.0117 5.87846 0.021528 -0.012898 -0.001539 -P 0.0117 2.91723 5.87846 -0.012898 0.021528 -0.001539 -P 2.91848 5.84445 11.68725 0.023329 0.019698 0.006859 -P 0.02053 5.8379 2.91077 0.009135 -0.011428 0.031752 -P 5.84445 2.91848 11.68725 0.019698 0.023329 0.006859 -P 5.8379 0.02053 2.91077 -0.011428 0.009135 0.031752 -P 2.93294 5.84038 5.87828 -0.00817 0.029427 -0.008652 -P 5.84038 2.93294 5.87828 0.029427 -0.00817 -0.008652 -P 5.83336 5.83336 2.94946 -0.002096 -0.002096 -0.045901 -P 2.92579 2.92579 8.78619 -0.004679 -0.004679 -0.000744 -P 2.93528 8.77915 2.93518 0.000985 0.018668 0.007704 -P 8.77915 2.93528 2.93518 0.018668 0.000985 0.007704 -P 2.92752 2.92752 2.92442 -0.00145 -0.00145 0.017718 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.74056131 stress="-0.63613 5.11043 0.99323 5.11043 -0.63613 0.99323 0.99323 0.99323 1.55813" pbc="T T T" -In 10.38288 10.38288 10.43922 0.034752 0.034752 -0.01299 -In 10.35266 7.20861 7.165 -0.06134 0.052394 0.009126 -In 7.20861 10.35266 7.165 0.052394 -0.06134 0.009126 -In 7.1784 7.1784 10.43922 -0.036921 -0.036921 -0.027001 -In 1.44272 10.25841 7.33973 -0.012749 0.014915 -0.020654 -In 1.46687 7.34069 10.24967 -0.004489 -0.021567 0.005362 -In 10.25841 1.44272 7.33973 0.014915 -0.012749 -0.020654 -In 10.24824 7.31304 1.51903 0.014233 -0.023634 -0.030444 -In 7.34069 1.46687 10.24967 -0.021567 -0.004489 0.005362 -In 7.31304 10.24824 1.51903 -0.023634 0.014233 -0.030444 -In 10.24211 10.24211 4.38076 0.092983 0.092983 0.175496 -In 10.22059 4.38689 10.24967 0.08321 0.007957 0.071359 -In 4.38689 10.22059 10.24967 0.007957 0.08321 0.071359 -In 7.31916 7.31916 4.38076 -0.098022 -0.098022 0.171029 -In 7.30287 4.41104 7.33973 -0.023526 -0.055815 -0.026426 -In 4.41104 7.30287 7.33973 -0.055815 -0.023526 -0.026426 -In 1.54145 1.54145 10.25505 -0.047631 -0.047631 -0.009316 -In 1.50001 10.25926 1.5042 -0.051768 0.015974 -0.066512 -In 10.25926 1.50001 1.5042 0.015974 -0.051768 -0.066512 -In 1.51324 7.31542 4.32909 -0.128173 -0.145599 0.356565 -In 1.45839 4.39537 7.31367 -0.009839 0.053063 -0.043697 -In 7.31542 1.51324 4.32909 -0.145599 -0.128173 0.356565 -In 4.39537 1.45839 7.31367 0.053063 -0.009839 -0.043697 -In 7.30201 4.35374 1.5042 -0.095885 0.18514 -0.138792 -In 4.35374 7.30201 1.5042 0.18514 -0.095885 -0.138792 -In 10.24586 4.34052 4.32909 0.246733 0.207273 0.46552 -In 4.34052 10.24586 4.32909 0.207273 0.246733 0.46552 -In 4.31231 4.31231 10.25505 0.499256 0.499256 0.445299 -In 1.46509 1.46509 4.39542 0.112912 0.112912 0.088189 -In 1.46292 4.39084 1.46334 0.032404 0.107971 0.055396 -In 4.39084 1.46292 1.46334 0.107971 0.032404 0.055396 -In 4.38867 4.38867 4.39542 -0.051602 -0.051602 0.106877 -P 9.54783 9.54783 8.27471 -0.048805 -0.048805 -0.027913 -P 8.01344 8.01344 8.27471 0.059891 0.059891 -0.017664 -P 0.09004 0.09004 8.83479 -0.029148 -0.029148 -0.008188 -P 0.03915 8.76513 0.08045 -0.013042 0.013758 -0.00281 -P 8.76513 0.03915 0.08045 0.013758 -0.013042 -0.00281 -P 0.06765 8.77977 5.7806 -0.003906 0.014092 0.03566 -P 11.704 5.85728 8.80543 0.017774 -0.009324 0.005652 -P 8.77977 0.06765 5.7806 0.014092 -0.003906 0.03566 -P 8.79614 5.81461 0.08045 -0.006482 0.028344 -0.014434 -P 5.85728 11.704 8.80543 -0.009324 0.017774 0.005652 -P 5.81461 8.79614 0.08045 0.028344 -0.006482 -0.014434 -P 8.7815 5.78611 5.7806 -0.002567 0.015533 0.044609 -P 5.78611 8.7815 5.7806 0.015533 -0.002567 0.044609 -P 5.76372 5.76372 8.83479 0.077237 0.077237 -0.007864 -P 2.92511 8.78961 8.77986 0.010399 -0.08272 -0.057003 -P 8.78961 2.92511 8.77986 -0.08272 0.010399 -0.057003 -P 8.78064 8.78064 2.96178 0.002477 0.002477 -0.21055 -P 2.9406 0.01203 0.01023 -0.007943 -0.088325 -0.081155 -P 0.01203 2.9406 0.01023 -0.088325 -0.007943 -0.081155 -P 0.0109 0.0109 2.94395 -0.049921 -0.049921 -0.075105 -P 2.92086 11.70286 5.85955 0.014866 -0.017594 -0.042403 -P 11.70286 2.92086 5.85955 -0.017594 0.014866 -0.042403 -P 2.92191 5.85763 11.70607 -0.063257 -0.051499 0.043944 -P 0.01214 5.84162 2.95202 0.046773 -0.028833 -0.193737 -P 5.85763 2.92191 11.70607 -0.051499 -0.063257 0.043944 -P 5.84162 0.01214 2.95202 -0.028833 0.046773 -0.193737 -P 2.92653 5.85456 5.84705 0.028033 0.078581 0.061805 -P 5.85456 2.92653 5.84705 0.078581 0.028033 0.061805 -P 5.84286 5.84286 2.94395 0.054445 0.054445 -0.090543 -P 2.97259 2.97259 8.76588 -0.564227 -0.564227 -0.424558 -P 2.9479 8.77711 2.94481 -0.239577 0.027884 -0.485415 -P 8.77711 2.9479 2.94481 0.027884 -0.239577 -0.485415 -P 2.93508 2.93508 2.92393 -0.075528 -0.075528 0.021773 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87031696 stress="-0.76497 2.68901 0.00959 2.68901 -0.76497 0.00959 0.00959 0.00959 1.43042" pbc="T T T" -In 10.38328 10.38328 10.43168 -0.004825 -0.004825 0.008151 -In 10.34149 7.21997 7.18165 0.011397 -0.007645 -0.005351 -In 7.21997 10.34149 7.18165 -0.007645 0.011397 -0.005351 -In 7.18201 7.18201 10.43033 0.004564 0.004564 0.004941 -In 1.44762 10.25864 7.34283 0.003381 -0.002607 -0.005088 -In 1.46645 7.33571 10.24918 0.007827 -0.010736 0.009818 -In 10.25864 1.44762 7.34283 -0.002607 0.003381 -0.005088 -In 10.25068 7.31241 1.51148 0.001554 -0.002149 0.009843 -In 7.33571 1.46645 10.24918 -0.010736 0.007827 0.009818 -In 7.31241 10.25068 1.51148 -0.002149 0.001554 0.009843 -In 10.25074 10.25074 4.39677 -0.000878 -0.000878 0.007633 -In 10.2302 4.38665 10.25114 0.004316 -0.001193 0.003461 -In 4.38665 10.2302 10.25114 -0.001193 0.004316 0.003461 -In 7.31224 7.31224 4.39819 -0.000509 -0.000509 0.000828 -In 7.30499 4.40449 7.34245 0.002476 -0.002696 -0.002971 -In 4.40449 7.30499 7.34245 -0.002696 0.002476 -0.002971 -In 1.52065 1.52065 10.25573 -0.007365 -0.007365 0.005586 -In 1.48109 10.2662 1.48151 -0.007454 -0.000472 -0.007915 -In 10.2662 1.48109 1.48151 -0.000472 -0.007454 -0.007915 -In 1.50685 7.31239 4.3597 -0.000391 0.002369 -0.002519 -In 1.45739 4.3989 7.31332 -0.00122 0.000939 -0.006063 -In 7.31239 1.50685 4.3597 0.002369 -0.000391 -0.002519 -In 4.3989 1.45739 7.31332 0.000939 -0.00122 -0.006063 -In 7.29952 4.37607 1.48255 -0.002108 0.00468 -0.008984 -In 4.37607 7.29952 1.48255 0.00468 -0.002108 -0.008984 -In 10.25383 4.34957 4.36362 -0.004588 -0.002646 -0.00997 -In 4.34957 10.25383 4.36362 -0.002646 -0.004588 -0.00997 -In 4.34345 4.34345 10.26219 -0.003992 -0.003992 -0.00354 -In 1.4739 1.4739 4.4042 -0.00509 -0.00509 0.006931 -In 1.46349 4.39263 1.46967 -0.002434 0.008323 0.00096 -In 4.39263 1.46349 1.46967 0.008323 -0.002434 0.00096 -In 4.38167 4.38167 4.40595 0.007136 0.007136 0.002182 -P 9.54987 9.54987 8.27258 -0.003106 -0.003106 -0.019114 -P 8.01709 8.01709 8.27217 0.007483 0.007483 -0.012636 -P 0.079 0.079 8.82669 -0.001199 -0.001199 -0.009441 -P 0.0307 8.76426 0.06559 0.000759 -0.010502 0.001353 -P 8.76426 0.0307 0.06559 -0.010502 0.000759 0.001353 -P 0.06336 8.78215 5.79814 0.002531 0.001479 -0.000453 -P 11.70379 5.85845 8.80357 0.01042 -0.006325 -5.0e-5 -P 8.78215 0.06336 5.79814 0.001479 0.002531 -0.000453 -P 8.80032 5.82531 0.06375 0.00706 0.000285 0.004961 -P 5.85845 11.70379 8.80357 -0.006325 0.01042 -5.0e-5 -P 5.82531 8.80032 0.06375 0.000285 0.00706 0.004961 -P 8.77994 5.79081 5.79862 2.9e-5 -0.001922 -0.002301 -P 5.79081 8.77994 5.79862 -0.001922 2.9e-5 -0.002301 -P 5.77983 5.77983 8.82328 0.00069 0.00069 -0.002197 -P 2.92722 8.78306 8.78001 0.000821 -0.004041 0.003294 -P 8.78306 2.92722 8.78001 -0.004041 0.000821 0.003294 -P 8.78127 8.78127 2.95009 -0.000691 -0.000691 0.007228 -P 2.93865 0.00857 0.00096 -0.002521 0.002366 0.006814 -P 0.00857 2.93865 0.00096 0.002366 -0.002521 0.006814 -P 0.01134 0.01134 2.94062 -0.002396 -0.002396 -0.004304 -P 2.92029 11.70496 5.86242 0.005602 -0.001138 0.002562 -P 11.70496 2.92029 5.86242 -0.001138 0.005602 0.002562 -P 2.91598 5.85134 0.00184 0.00472 -0.002937 0.00795 -P 0.01493 5.84077 2.94207 0.001164 0.001645 0.006812 -P 5.85134 2.91598 0.00184 -0.002937 0.00472 0.00795 -P 5.84077 0.01493 2.94207 0.001645 0.001164 0.006812 -P 2.93323 5.8593 5.86043 -0.003099 0.004876 0.003563 -P 5.8593 2.93323 5.86043 0.004876 -0.003099 0.003563 -P 5.84419 5.84419 2.94153 0.004062 0.004062 -0.007743 -P 2.93277 2.93277 8.7524 -0.001938 -0.001938 0.002708 -P 2.92903 8.78397 2.90283 0.000257 -0.001621 -0.003833 -P 8.78397 2.92903 2.90283 -0.001621 0.000257 -0.003833 -P 2.92825 2.92825 2.92836 -0.000779 -0.000779 0.000998 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.8705004 stress="-0.75306 2.61489 0.01582 2.61489 -0.75306 0.01582 0.01582 0.01582 1.39676" pbc="T T T" -In 10.38304 10.38304 10.43151 -0.008288 -0.008288 0.005083 -In 10.3418 7.21995 7.18234 0.012904 -0.011338 -0.00863 -In 7.21995 10.3418 7.18234 -0.011338 0.012904 -0.00863 -In 7.1823 7.1823 10.43042 0.00839 0.00839 -0.004386 -In 1.44812 10.25859 7.34269 0.004609 -0.005171 -0.003858 -In 1.46689 7.33449 10.24965 0.008722 -0.006637 0.008607 -In 10.25859 1.44812 7.34269 -0.005171 0.004609 -0.003858 -In 10.25108 7.31238 1.51217 -0.001805 -0.002199 0.00808 -In 7.33449 1.46689 10.24965 -0.006637 0.008722 0.008607 -In 7.31238 10.25108 1.51217 -0.002199 -0.001805 0.00808 -In 10.25099 10.25099 4.39763 -0.00361 -0.00361 0.002965 -In 10.23116 4.38667 10.25107 -0.001687 -0.002884 0.001941 -In 4.38667 10.23116 10.25107 -0.002884 -0.001687 0.001941 -In 7.31207 7.31207 4.39905 0.00092 0.00092 -0.005985 -In 7.30528 4.40438 7.34266 0.002946 -0.002625 -0.004531 -In 4.40438 7.30528 7.34266 -0.002625 0.002946 -0.004531 -In 1.51951 1.51951 10.2557 -0.004569 -0.004569 0.003681 -In 1.48025 10.26575 1.48077 -0.006769 0.003135 -0.010173 -In 10.26575 1.48025 1.48077 0.003135 -0.006769 -0.010173 -In 1.50693 7.31319 4.35987 0.002093 0.000968 -0.005279 -In 1.45764 4.39842 7.31397 -0.000502 0.003995 -0.011181 -In 7.31319 1.50693 4.35987 0.000968 0.002093 -0.005279 -In 4.39842 1.45764 7.31397 0.003995 -0.000502 -0.011181 -In 7.29995 4.37635 1.48169 -0.003064 0.006286 -0.006983 -In 4.37635 7.29995 1.48169 0.006286 -0.003064 -0.006983 -In 10.25345 4.34885 4.36385 -0.010466 0.002929 -0.019244 -In 4.34885 10.25345 4.36385 0.002929 -0.010466 -0.019244 -In 4.34299 4.34299 10.26143 0.003651 0.003651 -0.006378 -In 1.47381 1.47381 4.4051 -0.007248 -0.007248 0.002798 -In 1.4632 4.39356 1.46998 -0.001908 0.00011 0.0006 -In 4.39356 1.4632 1.46998 0.00011 -0.001908 0.0006 -In 4.38187 4.38187 4.40648 0.008205 0.008205 -0.000587 -P 9.55001 9.55001 8.27144 0.00601 0.00601 -0.011962 -P 8.0177 8.0177 8.27079 -0.004295 -0.004295 -5.6e-5 -P 0.07832 0.07832 8.82613 0.001618 0.001618 -0.011058 -P 0.03058 8.76356 0.06504 -0.001369 -0.010204 0.000935 -P 8.76356 0.03058 0.06504 -0.010204 -0.001369 0.000935 -P 0.06352 8.78182 5.79849 0.001612 0.005995 0.000667 -P 11.70436 5.85811 8.80367 0.008758 -0.004712 -0.000685 -P 8.78182 0.06352 5.79849 0.005995 0.001612 0.000667 -P 8.80094 5.82542 0.06326 0.008661 0.002808 0.006603 -P 5.85811 11.70436 8.80367 -0.004712 0.008758 -0.000685 -P 5.82542 8.80094 0.06326 0.002808 0.008661 0.006603 -P 8.78026 5.791 5.7986 -7.6e-5 -0.005386 0.000697 -P 5.791 8.78026 5.7986 -0.005386 -7.6e-5 0.000697 -P 5.78042 5.78042 8.8231 -0.004579 -0.004579 0.000973 -P 2.92713 8.78281 8.78073 0.00131 -0.001729 0.001962 -P 8.78281 2.92713 8.78073 -0.001729 0.00131 0.001962 -P 8.78123 8.78123 2.95023 0.000244 0.000244 0.011914 -P 2.93823 0.00832 0.00044 0.000704 0.007203 0.015821 -P 0.00832 2.93823 0.00044 0.007203 0.000704 0.015821 -P 0.011 0.011 2.93998 0.00103 0.00103 0.003027 -P 2.92155 11.70418 5.8622 -0.006703 0.007538 0.008477 -P 11.70418 2.92155 5.8622 0.007538 -0.006703 0.008477 -P 2.91693 5.85071 0.00156 -6.4e-5 -0.001758 0.011491 -P 0.01484 5.84114 2.9431 0.000796 -0.001752 0.004507 -P 5.85071 2.91693 0.00156 -0.001758 -6.4e-5 0.011491 -P 5.84114 0.01484 2.9431 -0.001752 0.000796 0.004507 -P 2.93273 5.85973 5.86055 0.000735 0.002311 0.005266 -P 5.85973 2.93273 5.86055 0.002311 0.000735 0.005266 -P 5.84449 5.84449 2.94091 0.002269 0.002269 -0.003735 -P 2.93246 2.93246 8.75306 -0.007354 -0.007354 -0.000756 -P 2.92842 8.78418 2.90141 0.005038 -0.003412 0.003963 -P 8.78418 2.92842 2.90141 -0.003412 0.005038 0.003963 -P 2.92816 2.92816 2.92896 -0.000338 -0.000338 -0.003641 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87093168 stress="-0.76581 2.69466 0.02566 2.69466 -0.76581 0.02566 0.02566 0.02566 1.3809" pbc="T T T" -In 10.38222 10.38222 10.4318 -0.006492 -0.006492 -0.006511 -In 10.34303 7.21904 7.18211 0.007641 -0.008764 -0.006146 -In 7.21904 10.34303 7.18211 -0.008764 0.007641 -0.006146 -In 7.18315 7.18315 10.43012 0.006894 0.006894 -0.002981 -In 1.44881 10.25814 7.34229 0.0041 -0.003208 0.001653 -In 1.46788 7.33316 10.25065 0.006571 -0.002315 0.002741 -In 10.25814 1.44881 7.34229 -0.003208 0.0041 0.001653 -In 10.2512 7.31219 1.51327 -0.002113 7.4e-5 0.008125 -In 7.33316 1.46788 10.25065 -0.002315 0.006571 0.002741 -In 7.31219 10.2512 1.51327 7.4e-5 -0.002113 0.008125 -In 10.25086 10.25086 4.39843 -0.000886 -0.000886 -0.000987 -In 10.23167 4.38646 10.25118 -0.000548 -0.004222 0.002125 -In 4.38646 10.23167 10.25118 -0.004222 -0.000548 0.002125 -In 7.31202 7.31202 4.39914 -0.000264 -0.000264 -0.002559 -In 7.30571 4.4041 7.34244 0.000731 0.000137 -6.6e-5 -In 4.4041 7.30571 7.34244 0.000137 0.000731 -6.6e-5 -In 1.5184 1.5184 10.25598 -0.00154 -0.00154 0.001485 -In 1.47916 10.2657 1.47948 -0.001983 -0.000442 -0.001269 -In 10.2657 1.47916 1.47948 -0.000442 -0.001983 -0.001269 -In 1.50715 7.3138 4.35956 0.002844 -0.000394 -0.000849 -In 1.45777 4.39842 7.31351 0.003383 0.000537 -0.00678 -In 7.3138 1.50715 4.35956 -0.000394 0.002844 -0.000849 -In 4.39842 1.45777 7.31351 0.000537 0.003383 -0.00678 -In 7.3 4.37703 1.48057 0.000489 0.004556 -0.000229 -In 4.37703 7.3 1.48057 0.004556 0.000489 -0.000229 -In 10.25237 4.34861 4.36247 -0.002263 0.000122 -0.007099 -In 4.34861 10.25237 4.36247 0.000122 -0.002263 -0.007099 -In 4.34298 4.34298 10.26042 0.000758 0.000758 -0.003278 -In 1.47318 1.47318 4.40591 -0.002119 -0.002119 -0.002464 -In 1.46285 4.39418 1.47022 0.001779 -0.00533 0.006179 -In 4.39418 1.46285 1.47022 -0.00533 0.001779 0.006179 -In 4.38265 4.38265 4.40679 0.002878 0.002878 -0.002965 -P 9.55058 9.55058 8.26973 0.001221 0.001221 -0.004936 -P 8.01776 8.01776 8.26988 0.000991 0.000991 -0.003897 -P 0.07801 0.07801 8.82488 -0.002033 -0.002033 -0.00191 -P 0.03038 8.76229 0.06475 -0.004046 -0.006477 0.00077 -P 8.76229 0.03038 0.06475 -0.006477 -0.004046 0.00077 -P 0.06376 8.78209 5.79878 0.00251 0.00235 -0.001991 -P 11.70544 5.85751 8.80368 0.005174 -0.00295 0.002622 -P 8.78209 0.06376 5.79878 0.00235 0.00251 -0.001991 -P 8.80203 5.82571 0.06345 0.00356 0.004974 0.002183 -P 5.85751 11.70544 8.80368 -0.00295 0.005174 0.002622 -P 5.82571 8.80203 0.06345 0.004974 0.00356 0.002183 -P 8.78046 5.7907 5.79864 -9.0e-5 -0.003024 -0.000644 -P 5.7907 8.78046 5.79864 -0.003024 -9.0e-5 -0.000644 -P 5.78045 5.78045 8.82305 0.000226 0.000226 -0.001037 -P 2.92717 8.7825 8.78135 0.000234 -0.000779 0.002652 -P 8.7825 2.92717 8.78135 -0.000779 0.000234 0.002652 -P 8.78122 8.78122 2.95127 0.001248 0.001248 0.007022 -P 2.93801 0.00872 0.00135 0.00283 0.004147 0.008872 -P 0.00872 2.93801 0.00135 0.004147 0.00283 0.008872 -P 0.01085 0.01085 2.93979 -0.001967 -0.001967 0.005153 -P 2.92185 11.70427 5.86273 -0.003704 -5.9e-5 -0.001973 -P 11.70427 2.92185 5.86273 -5.9e-5 -0.003704 -0.001973 -P 2.91755 5.85015 0.00229 0.000481 -0.003945 0.007318 -P 0.01485 5.84125 2.94413 0.001856 -0.001628 -6.6e-5 -P 5.85015 2.91755 0.00229 -0.003945 0.000481 0.007318 -P 5.84125 0.01485 2.94413 -0.001628 0.001856 -6.6e-5 -P 2.93246 5.86019 5.86105 0.003724 0.001322 -0.001413 -P 5.86019 2.93246 5.86105 0.001322 0.003724 -0.001413 -P 5.84487 5.84487 2.94021 0.002034 0.002034 -0.000583 -P 2.93168 2.93168 8.75344 -0.005567 -0.005567 -0.003227 -P 2.92843 8.78405 2.90078 0.000531 -0.004381 -0.005844 -P 8.78405 2.92843 2.90078 -0.004381 0.000531 -0.005844 -P 2.92807 2.92807 2.92907 0.000625 0.000625 0.001935 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87106382 stress="-0.77925 2.76162 0.03439 2.76162 -0.77925 0.03439 0.03439 0.03439 1.36411" pbc="T T T" -In 10.38148 10.38148 10.43206 -0.005129 -0.005129 -0.016956 -In 10.34412 7.21822 7.1819 0.003224 -0.00661 -0.003767 -In 7.21822 10.34412 7.1819 -0.00661 0.003224 -0.003767 -In 7.18392 7.18392 10.42987 0.005781 0.005781 -0.001753 -In 1.44943 10.25775 7.34194 0.003909 -0.001549 0.006444 -In 1.46876 7.33196 10.25154 0.004847 0.001143 -0.00232 -In 10.25775 1.44943 7.34194 -0.001549 0.003909 0.006444 -In 10.25131 7.31202 1.51425 -0.002241 0.002086 0.008525 -In 7.33196 1.46876 10.25154 0.001143 0.004847 -0.00232 -In 7.31202 10.25131 1.51425 0.002086 -0.002241 0.008525 -In 10.25075 10.25075 4.39915 0.001596 0.001596 -0.0041 -In 10.23211 4.38627 10.25128 0.00084 -0.005414 0.002231 -In 4.38627 10.23211 10.25128 -0.005414 0.00084 0.002231 -In 7.31199 7.31199 4.39922 -0.001376 -0.001376 0.000814 -In 7.3061 4.40385 7.34225 -0.001055 0.002511 0.003944 -In 4.40385 7.3061 7.34225 0.002511 -0.001055 0.003944 -In 1.5174 1.5174 10.25622 0.000734 0.000734 -0.000477 -In 1.47818 10.26566 1.47832 0.001953 -0.003769 0.006319 -In 10.26566 1.47818 1.47832 -0.003769 0.001953 0.006319 -In 1.50735 7.31434 4.35928 0.003579 -0.001251 0.003067 -In 1.45788 4.39842 7.3131 0.006939 -0.002736 -0.002675 -In 7.31434 1.50735 4.35928 -0.001251 0.003579 0.003067 -In 4.39842 1.45788 7.3131 -0.002736 0.006939 -0.002675 -In 7.30003 4.37764 1.47957 0.00379 0.003174 0.005359 -In 4.37764 7.30003 1.47957 0.003174 0.00379 0.005359 -In 10.25141 4.34839 4.36124 0.004899 -0.002567 0.003729 -In 4.34839 10.25141 4.36124 -0.002567 0.004899 0.003729 -In 4.34297 4.34297 10.25952 -0.002 -0.002 -0.000799 -In 1.47261 1.47261 4.40664 0.002323 0.002323 -0.006713 -In 1.46255 4.39473 1.47045 0.004927 -0.009804 0.011246 -In 4.39473 1.46255 1.47045 -0.009804 0.004927 0.011246 -In 4.38334 4.38334 4.40707 -0.00169 -0.00169 -0.004811 -P 9.55109 9.55109 8.2682 -0.003049 -0.003049 0.001327 -P 8.01782 8.01782 8.26906 0.00566 0.00566 -0.007339 -P 0.07772 0.07772 8.82376 -0.005286 -0.005286 0.006173 -P 0.03021 8.76115 0.06448 -0.006452 -0.003159 0.000568 -P 8.76115 0.03021 0.06448 -0.003159 -0.006452 0.000568 -P 0.06397 8.78232 5.79903 0.003283 -0.000924 -0.004391 -P 11.7064 5.85697 8.80369 0.001974 -0.001364 0.005489 -P 8.78232 0.06397 5.79903 -0.000924 0.003283 -0.004391 -P 8.80301 5.82598 0.06363 -0.000978 0.006909 -0.001782 -P 5.85697 11.7064 8.80369 -0.001364 0.001974 0.005489 -P 5.82598 8.80301 0.06363 0.006909 -0.000978 -0.001782 -P 8.78064 5.79042 5.79868 -7.9e-5 -0.000928 -0.0019 -P 5.79042 8.78064 5.79868 -0.000928 -7.9e-5 -0.0019 -P 5.78047 5.78047 8.82302 0.004493 0.004493 -0.002852 -P 2.92721 8.78223 8.78191 -0.000733 6.2e-5 0.00327 -P 8.78223 2.92721 8.78191 6.2e-5 -0.000733 0.00327 -P 8.78121 8.78121 2.9522 0.002137 0.002137 0.002634 -P 2.93781 0.00908 0.00217 0.004712 0.001458 0.002721 -P 0.00908 2.93781 0.00217 0.001458 0.004712 0.002721 -P 0.01072 0.01072 2.93963 -0.004612 -0.004612 0.007017 -P 2.92212 11.70435 5.8632 -0.001062 -0.006803 -0.011338 -P 11.70435 2.92212 5.8632 -0.006803 -0.001062 -0.011338 -P 2.9181 5.84966 0.00294 0.001007 -0.005927 0.003593 -P 0.01486 5.84135 2.94505 0.002778 -0.001553 -0.004138 -P 5.84966 2.9181 0.00294 -0.005927 0.001007 0.003593 -P 5.84135 0.01486 2.94505 -0.001553 0.002778 -0.004138 -P 2.93221 5.8606 5.8615 0.00638 0.00043 -0.007421 -P 5.8606 2.93221 5.8615 0.00043 0.00638 -0.007421 -P 5.84521 5.84521 2.93959 0.001822 0.001822 0.002187 -P 2.93097 2.93097 8.75378 -0.003986 -0.003986 -0.005442 -P 2.92843 8.78393 2.90023 -0.003458 -0.005285 -0.014646 -P 8.78393 2.92843 2.90023 -0.005285 -0.003458 -0.014646 -P 2.928 2.928 2.92917 0.001468 0.001468 0.006835 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87137268 stress="-0.78249 2.74095 0.03155 2.74095 -0.78249 0.03155 0.03155 0.03155 1.35756" pbc="T T T" -In 10.38038 10.38038 10.43069 -0.003981 -0.003981 -0.001855 -In 10.34536 7.2169 7.18137 0.002267 -0.002428 -0.001084 -In 7.2169 10.34536 7.18137 -0.002428 0.002267 -0.001084 -In 7.18511 7.18511 10.42948 0.004577 0.004577 -0.006081 -In 1.45033 10.25726 7.34224 -0.000751 0.001637 0.004653 -In 1.46997 7.33105 10.25209 -0.000958 0.00127 0.00252 -In 10.25726 1.45033 7.34224 0.001637 -0.000751 0.004653 -In 10.25119 7.31206 1.51589 -0.000521 0.001391 0.002916 -In 7.33105 1.46997 10.25209 0.00127 -0.000958 0.00252 -In 7.31206 10.25119 1.51589 0.001391 -0.000521 0.002916 -In 10.25081 10.25081 4.39938 0.001325 0.001325 0.001148 -In 10.23258 4.38559 10.25157 0.000996 0.000393 0.004467 -In 4.38559 10.23258 10.25157 0.000393 0.000996 0.004467 -In 7.31182 7.31182 4.39937 -2.7e-5 -2.7e-5 0.004265 -In 7.30633 4.40387 7.34245 -0.000772 0.003225 0.003327 -In 4.40387 7.30633 7.34245 0.003225 -0.000772 0.003327 -In 1.51662 1.51662 10.25639 -0.000496 -0.000496 0.001214 -In 1.47753 10.26527 1.47792 -0.002462 -0.002213 0.002593 -In 10.26527 1.47753 1.47792 -0.002213 -0.002462 0.002593 -In 1.50785 7.31468 4.35933 0.002787 -0.00167 -0.00028 -In 1.45862 4.39816 7.3125 0.001449 -0.002294 -0.003359 -In 7.31468 1.50785 4.35933 -0.00167 0.002787 -0.00028 -In 4.39816 1.45862 7.3125 -0.002294 0.001449 -0.003359 -In 7.30042 4.37846 1.47921 0.0009 0.004263 -0.000153 -In 4.37846 7.30042 1.47921 0.004263 0.0009 -0.000153 -In 10.25104 4.34797 4.36053 0.001231 -0.003664 0.000365 -In 4.34797 10.25104 4.36053 -0.003664 0.001231 0.000365 -In 4.34277 4.34277 10.25867 -0.001881 -0.001881 -0.001248 -In 1.47235 1.47235 4.40664 0.001118 0.001118 -0.005204 -In 1.46275 4.39429 1.47169 0.005173 -0.005864 0.007071 -In 4.39429 1.46275 1.47169 -0.005864 0.005173 0.007071 -In 4.38378 4.38378 4.40685 -0.000602 -0.000602 -0.004332 -P 9.55124 9.55124 8.26702 -0.003076 -0.003076 -0.007546 -P 8.0184 8.0184 8.26768 0.000947 0.000947 -0.00566 -P 0.07698 0.07698 8.82338 -0.001055 -0.001055 0.006241 -P 0.02946 8.75988 0.06431 -0.004858 0.004567 -0.002182 -P 8.75988 0.02946 0.06431 0.004567 -0.004858 -0.002182 -P 0.06445 8.78244 5.79884 0.001879 -0.001695 -0.00085 -P 11.7074 5.85638 8.80421 0.000206 -0.002535 0.001663 -P 8.78244 0.06445 5.79884 -0.001695 0.001879 -0.00085 -P 8.80376 5.82685 0.06362 -0.002124 0.003558 -0.003219 -P 5.85638 11.7074 8.80421 -0.002535 0.000206 0.001663 -P 5.82685 8.80376 0.06362 0.003558 -0.002124 -0.003219 -P 8.78079 5.7901 5.79853 -0.000329 -0.001576 -0.002568 -P 5.7901 8.78079 5.79853 -0.001576 -0.000329 -0.002568 -P 5.78091 5.78091 8.82272 0.003812 0.003812 0.003014 -P 2.92718 8.782 8.78269 0.002233 -0.000229 0.001253 -P 8.782 2.92718 8.78269 -0.000229 0.002233 0.001253 -P 8.78141 8.78141 2.95324 -0.000117 -0.000117 0.002546 -P 2.93808 0.00952 0.00312 -0.001132 -0.000174 -0.000268 -P 0.00952 2.93808 0.00312 -0.000174 -0.001132 -0.000268 -P 0.01018 0.01018 2.94014 -0.000958 -0.000958 0.000232 -P 2.92225 11.70378 5.86255 -0.001396 -0.003115 -0.006792 -P 11.70378 2.92225 5.86255 -0.003115 -0.001396 -0.006792 -P 2.91867 5.84868 0.00383 0.001489 -0.004144 0.00135 -P 0.01513 5.84128 2.94546 0.002623 -0.001548 -0.001221 -P 5.84868 2.91867 0.00383 -0.004144 0.001489 0.00135 -P 5.84128 0.01513 2.94546 -0.001548 0.002623 -0.001221 -P 2.9326 5.861 5.86118 0.007086 -0.00098 -0.005456 -P 5.861 2.9326 5.86118 -0.00098 0.007086 -0.005456 -P 5.84567 5.84567 2.93925 0.000113 0.000113 0.003946 -P 2.93 2.93 8.75355 0.000366 0.000366 -0.003573 -P 2.92811 8.78334 2.89838 -0.000777 -0.001126 -0.00344 -P 8.78334 2.92811 2.89838 -0.001126 -0.000777 -0.00344 -P 2.92807 2.92807 2.9299 0.000645 0.000645 0.010283 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87145652 stress="-0.78757 2.72757 0.02979 2.72757 -0.78757 0.02979 0.02979 0.02979 1.35061" pbc="T T T" -In 10.37964 10.37964 10.42978 -0.00369 -0.00369 0.007544 -In 10.34619 7.21603 7.18102 0.001946 -1.2e-5 0.000501 -In 7.21603 10.34619 7.18102 -1.2e-5 0.001946 0.000501 -In 7.18591 7.18591 10.42922 0.004001 0.004001 -0.009016 -In 1.45092 10.25694 7.34243 -0.003509 0.003569 0.003644 -In 1.47077 7.33045 10.25245 -0.004338 0.001054 0.005868 -In 10.25694 1.45092 7.34243 0.003569 -0.003509 0.003644 -In 10.25112 7.31209 1.51698 0.000536 0.000969 -0.0003 -In 7.33045 1.47077 10.25245 0.001054 -0.004338 0.005868 -In 7.31209 10.25112 1.51698 0.000969 0.000536 -0.0003 -In 10.25085 10.25085 4.39953 0.001187 0.001187 0.004732 -In 10.23288 4.38515 10.25177 0.001336 0.003815 0.006121 -In 4.38515 10.23288 10.25177 0.003815 0.001336 0.006121 -In 7.31172 7.31172 4.39946 0.000768 0.000768 0.006613 -In 7.30648 4.40388 7.34258 -0.000436 0.003705 0.003093 -In 4.40388 7.30648 7.34258 0.003705 -0.000436 0.003093 -In 1.51609 1.51609 10.2565 -0.001489 -0.001489 0.00238 -In 1.4771 10.26501 1.47766 -0.005707 -0.001403 -3.8e-5 -In 10.26501 1.4771 1.47766 -0.001403 -0.005707 -3.8e-5 -In 1.50818 7.31491 4.35937 0.002539 -0.001856 -0.002433 -In 1.45912 4.39799 7.3121 -0.001884 -0.002112 -0.004044 -In 7.31491 1.50818 4.35937 -0.001856 0.002539 -0.002433 -In 4.39799 1.45912 7.3121 -0.002112 -0.001884 -0.004044 -In 7.30068 4.37901 1.47898 -0.000864 0.005284 -0.003828 -In 4.37901 7.30068 1.47898 0.005284 -0.000864 -0.003828 -In 10.25079 4.34769 4.36006 -0.001236 -0.004482 -0.002028 -In 4.34769 10.25079 4.36006 -0.004482 -0.001236 -0.002028 -In 4.34264 4.34264 10.25811 -0.001932 -0.001932 -0.001931 -In 1.47217 1.47217 4.40664 0.000214 0.000214 -0.004344 -In 1.46288 4.394 1.47252 0.005442 -0.003438 0.004567 -In 4.394 1.46288 1.47252 -0.003438 0.005442 0.004567 -In 4.38408 4.38408 4.40671 0.000331 0.000331 -0.004217 -P 9.55134 9.55134 8.26623 -0.003098 -0.003098 -0.013458 -P 8.01878 8.01878 8.26676 -0.002149 -0.002149 -0.00458 -P 0.07649 0.07649 8.82313 0.001735 0.001735 0.00629 -P 0.02896 8.75904 0.0642 -0.003806 0.009664 -0.004011 -P 8.75904 0.02896 0.0642 0.009664 -0.003806 -0.004011 -P 0.06478 8.78252 5.79871 0.000952 -0.002214 0.00149 -P 0.00056 5.85599 8.80456 -0.000957 -0.003309 -0.000866 -P 8.78252 0.06478 5.79871 -0.002214 0.000952 0.00149 -P 8.80425 5.82743 0.06361 -0.002874 0.001366 -0.004183 -P 5.85599 0.00056 8.80456 -0.003309 -0.000957 -0.000866 -P 5.82743 8.80425 0.06361 0.001366 -0.002874 -0.004183 -P 8.78089 5.78989 5.79844 -0.000483 -0.001999 -0.003009 -P 5.78989 8.78089 5.79844 -0.001999 -0.000483 -0.003009 -P 5.7812 5.7812 8.82252 0.003371 0.003371 0.006891 -P 2.92716 8.78185 8.78322 0.004193 -0.000417 -6.0e-5 -P 8.78185 2.92716 8.78322 -0.000417 0.004193 -6.0e-5 -P 8.78154 8.78154 2.95393 -0.0016 -0.0016 0.002473 -P 2.93826 0.00982 0.00376 -0.005004 -0.001252 -0.002247 -P 0.00982 2.93826 0.00376 -0.001252 -0.005004 -0.002247 -P 0.00982 0.00982 2.94049 0.001464 0.001464 -0.004277 -P 2.92234 11.70341 5.86211 -0.001608 -0.000683 -0.003801 -P 11.70341 2.92234 5.86211 -0.000683 -0.001608 -0.003801 -P 2.91905 5.84803 0.00443 0.001835 -0.002987 -0.000134 -P 0.01531 5.84124 2.94572 0.002528 -0.001547 0.000717 -P 5.84803 2.91905 0.00443 -0.002987 0.001835 -0.000134 -P 5.84124 0.01531 2.94572 -0.001547 0.002528 0.000717 -P 2.93286 5.86126 5.86097 0.00756 -0.00191 -0.004177 -P 5.86126 2.93286 5.86097 -0.00191 0.00756 -0.004177 -P 5.84597 5.84597 2.93903 -0.001009 -0.001009 0.005108 -P 2.92935 2.92935 8.75341 0.003236 0.003236 -0.00234 -P 2.9279 8.78294 2.89715 0.000977 0.001615 0.003945 -P 8.78294 2.9279 2.89715 0.001615 0.000977 0.003945 -P 2.92812 2.92812 2.93038 0.000101 0.000101 0.012558 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87164545 stress="-0.78006 2.68345 0.0255 2.68345 -0.78006 0.0255 0.0255 0.0255 1.33036" pbc="T T T" -In 10.37865 10.37865 10.42985 -0.003507 -0.003507 -0.011727 -In 10.34706 7.21532 7.18079 -0.00065 -0.001914 2.7e-5 -In 7.21532 10.34706 7.18079 -0.001914 -0.00065 2.7e-5 -In 7.18697 7.18697 10.42806 0.003201 0.003201 -0.002598 -In 1.45103 10.25705 7.34298 -0.002175 0.001962 0.001866 -In 1.47096 7.33007 10.25337 -0.003431 0.000919 0.001861 -In 10.25705 1.45103 7.34298 0.001962 -0.002175 0.001866 -In 10.25111 7.31222 1.51782 0.00137 -0.000357 -0.003801 -In 7.33007 1.47096 10.25337 0.000919 -0.003431 0.001861 -In 7.31222 10.25111 1.51782 -0.000357 0.00137 -0.003801 -In 10.251 10.251 4.40016 0.000561 0.000561 0.004109 -In 10.23327 4.38519 10.25258 -1.6e-5 0.002313 0.002167 -In 4.38519 10.23327 10.25258 0.002313 -1.6e-5 0.002167 -In 7.31171 7.31171 4.40024 0.00035 0.00035 0.004489 -In 7.30656 4.40429 7.34302 -0.001243 0.002845 0.000618 -In 4.40429 7.30656 7.34302 0.002845 -0.001243 0.000618 -In 1.51551 1.51551 10.25684 0.00396 0.00396 -0.00104 -In 1.47614 10.26465 1.47744 -0.000716 -0.000256 -0.000403 -In 10.26465 1.47614 1.47744 -0.000256 -0.000716 -0.000403 -In 1.50872 7.3149 4.35914 0.002051 -0.002085 0.000184 -In 1.45932 4.39763 7.31135 -0.001331 0.000661 -0.005156 -In 7.3149 1.50872 4.35914 -0.002085 0.002051 0.000184 -In 4.39763 1.45932 7.31135 0.000661 -0.001331 -0.005156 -In 7.3008 4.38001 1.47838 -0.001853 0.001664 -0.001603 -In 4.38001 7.3008 1.47838 0.001664 -0.001853 -0.001603 -In 10.25046 4.34698 4.35947 -0.000369 -0.000138 -0.001607 -In 4.34698 10.25046 4.35947 -0.000138 -0.000369 -0.001607 -In 4.34233 4.34233 10.25745 0.000847 0.000847 -0.002145 -In 1.47205 1.47205 4.40617 -0.003058 -0.003058 0.001436 -In 1.46356 4.3934 1.47367 0.001499 -0.002984 -0.001735 -In 4.3934 1.46356 1.47367 -0.002984 0.001499 -0.001735 -In 4.38435 4.38435 4.40614 0.002186 0.002186 -0.000111 -P 9.55109 9.55109 8.26417 0.004753 0.004753 -0.001118 -P 8.01886 8.01886 8.26553 -0.004862 -0.004862 -0.009432 -P 0.07628 0.07628 8.8236 -0.001561 -0.001561 0.00541 -P 0.02815 8.75938 0.06368 -0.001411 0.00086 0.000983 -P 8.75938 0.02815 0.06368 0.00086 -0.001411 0.000983 -P 0.06514 8.78234 5.79876 0.003183 -0.001333 0.001618 -P 0.001 5.85532 8.80474 0.000609 -0.000945 -0.001067 -P 8.78234 0.06514 5.79876 -0.001333 0.003183 0.001618 -P 8.80435 5.82804 0.06316 -0.000772 0.003975 -0.001247 -P 5.85532 0.001 8.80474 -0.000945 0.000609 -0.001067 -P 5.82804 8.80435 0.06316 0.003975 -0.000772 -0.001247 -P 8.78092 5.78951 5.79804 0.002611 -0.001432 0.000753 -P 5.78951 8.78092 5.79804 -0.001432 0.002611 0.000753 -P 5.78179 5.78179 8.82309 -0.000947 -0.000947 0.005535 -P 2.92758 8.78169 8.78363 0.001104 0.000578 0.002573 -P 8.78169 2.92758 8.78363 0.000578 0.001104 0.002573 -P 8.78147 8.78147 2.95476 -0.000559 -0.000559 0.002063 -P 2.93788 0.00992 0.00403 -0.002974 -0.000181 0.003179 -P 0.00992 2.93788 0.00403 -0.000181 -0.002974 0.003179 -P 0.00969 0.00969 2.94031 0.000529 0.000529 -0.002036 -P 2.92224 11.70303 5.86135 -0.003996 0.00101 0.001129 -P 11.70303 2.92224 5.86135 0.00101 -0.003996 0.001129 -P 2.91955 5.84718 0.00489 -0.00032 0.000124 0.00025 -P 0.01572 5.84104 2.94602 -0.000309 -0.001377 8.9e-5 -P 5.84718 2.91955 0.00489 0.000124 -0.00032 0.00025 -P 5.84104 0.01572 2.94602 -0.001377 -0.000309 8.9e-5 -P 2.93387 5.86127 5.86036 0.002168 -0.000582 0.002058 -P 5.86127 2.93387 5.86036 -0.000582 0.002168 0.002058 -P 5.84611 5.84611 2.9394 0.001612 0.001612 0.000906 -P 2.92917 2.92917 8.75304 -0.000662 -0.000662 -0.000613 -P 2.92783 8.78279 2.89658 0.000873 0.000206 -0.001285 -P 8.78279 2.92783 2.89658 0.000206 0.000873 -0.001285 -P 2.92817 2.92817 2.9321 -0.000277 -0.000277 0.00397 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87167051 stress="-0.77781 2.66269 0.02341 2.66269 -0.77781 0.02341 0.02341 0.02341 1.32024" pbc="T T T" -In 10.37819 10.37819 10.42988 -0.003803 -0.003803 -0.02082 -In 10.34747 7.21499 7.18068 -0.001561 -0.003069 -0.000339 -In 7.21499 10.34747 7.18068 -0.003069 -0.001561 -0.000339 -In 7.18747 7.18747 10.42751 0.003025 0.003025 0.0002 -In 1.45108 10.25711 7.34324 -0.001447 0.00125 0.001277 -In 1.47104 7.32989 10.2538 -0.002874 0.000666 0.000341 -In 10.25711 1.45108 7.34324 0.00125 -0.001447 0.001277 -In 10.25111 7.31228 1.51822 0.001759 -0.000911 -0.005001 -In 7.32989 1.47104 10.2538 0.000666 -0.002874 0.000341 -In 7.31228 10.25111 1.51822 -0.000911 0.001759 -0.005001 -In 10.25107 10.25107 4.40045 0.000349 0.000349 0.004104 -In 10.23346 4.38521 10.25295 -0.000443 0.001592 0.000676 -In 4.38521 10.23346 10.25295 0.001592 -0.000443 0.000676 -In 7.31171 7.31171 4.40061 0.000146 0.000146 0.003801 -In 7.30659 4.40447 7.34322 -0.001555 0.002673 -0.000346 -In 4.40447 7.30659 7.34322 0.002673 -0.001555 -0.000346 -In 1.51524 1.51524 10.257 0.006237 0.006237 -0.002519 -In 1.47569 10.26448 1.47734 0.001346 0.000163 -0.000686 -In 10.26448 1.47569 1.47734 0.000163 0.001346 -0.000686 -In 1.50897 7.3149 4.35903 0.002133 -0.002188 0.001238 -In 1.45941 4.39746 7.311 -0.000942 0.001774 -0.006101 -In 7.3149 1.50897 4.35903 -0.002188 0.002133 0.001238 -In 4.39746 1.45941 7.311 0.001774 -0.000942 -0.006101 -In 7.30085 4.38048 1.4781 -0.002276 0.000186 -0.000712 -In 4.38048 7.30085 1.4781 0.000186 -0.002276 -0.000712 -In 10.25031 4.34665 4.35919 -6.4e-5 0.001703 -0.001645 -In 4.34665 10.25031 4.35919 0.001703 -6.4e-5 -0.001645 -In 4.34219 4.34219 10.25714 0.002035 0.002035 -0.00254 -In 1.47199 1.47199 4.40596 -0.004691 -0.004691 0.00381 -In 1.46388 4.39311 1.47421 -5.8e-5 -0.003042 -0.004237 -In 4.39311 1.46388 1.47421 -0.003042 -5.8e-5 -0.004237 -In 4.38447 4.38447 4.40588 0.003154 0.003154 0.0016 -P 9.55098 9.55098 8.2632 0.008395 0.008395 0.004548 -P 8.0189 8.0189 8.26495 -0.006125 -0.006125 -0.011773 -P 0.07618 0.07618 8.82381 -0.003098 -0.003098 0.004939 -P 0.02777 8.75955 0.06344 -0.000301 -0.003265 0.003269 -P 8.75955 0.02777 0.06344 -0.003265 -0.000301 0.003269 -P 0.06531 8.78226 5.79879 0.004215 -0.000915 0.001663 -P 0.0012 5.85501 8.80483 0.001334 0.000153 -0.001182 -P 8.78226 0.06531 5.79879 -0.000915 0.004215 0.001663 -P 8.80439 5.82833 0.06294 0.000231 0.005198 6.7e-5 -P 5.85501 0.0012 8.80483 0.000153 0.001334 -0.001182 -P 5.82833 8.80439 0.06294 0.005198 0.000231 6.7e-5 -P 8.78094 5.78933 5.79785 0.004046 -0.001166 0.00248 -P 5.78933 8.78094 5.79785 -0.001166 0.004046 0.00248 -P 5.78207 5.78207 8.82335 -0.00296 -0.00296 0.004881 -P 2.92778 8.78161 8.78382 -0.000334 0.001035 0.003781 -P 8.78161 2.92778 8.78382 0.001035 -0.000334 0.003781 -P 8.78144 8.78144 2.95514 -7.2e-5 -7.2e-5 0.001852 -P 2.9377 0.00997 0.00416 -0.002035 0.000324 0.005678 -P 0.00997 2.9377 0.00416 0.000324 -0.002035 0.005678 -P 0.00962 0.00962 2.94022 9.4e-5 9.4e-5 -0.001033 -P 2.92219 11.70285 5.861 -0.005112 0.001801 0.003409 -P 11.70285 2.92219 5.861 0.001801 -0.005112 0.003409 -P 2.91978 5.84679 0.00511 -0.001312 0.001555 0.000416 -P 0.01591 5.84095 2.94615 -0.001619 -0.001295 -0.000235 -P 5.84679 2.91978 0.00511 0.001555 -0.001312 0.000416 -P 5.84095 0.01591 2.94615 -0.001295 -0.001619 -0.000235 -P 2.93434 5.86127 5.86008 -0.000342 4.7e-5 0.004934 -P 5.86127 2.93434 5.86008 4.7e-5 -0.000342 0.004934 -P 5.84618 5.84618 2.93957 0.002837 0.002837 -0.001098 -P 2.92908 2.92908 8.75287 -0.002489 -0.002489 0.000167 -P 2.9278 8.78272 2.89631 0.000816 -0.000456 -0.003775 -P 8.78272 2.9278 2.89631 -0.000456 0.000816 -0.003775 -P 2.92819 2.92819 2.9329 -0.000452 -0.000452 -6.3e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87178487 stress="-0.8011 2.67811 0.03108 2.67811 -0.8011 0.03108 0.03108 0.03108 1.32819" pbc="T T T" -In 10.37706 10.37706 10.428 -0.002117 -0.002117 -0.000489 -In 10.34801 7.21414 7.18047 -0.000851 0.000726 0.001736 -In 7.21414 10.34801 7.18047 0.000726 -0.000851 0.001736 -In 7.1886 7.1886 10.42661 0.002375 0.002375 0.000438 -In 1.45103 10.25732 7.34379 0.000442 -0.00152 0.002284 -In 1.47092 7.32966 10.25456 -0.000723 0.000623 -0.002325 -In 10.25732 1.45103 7.34379 -0.00152 0.000442 0.002284 -In 10.25127 7.3123 1.51842 0.000361 1.8e-5 -0.001001 -In 7.32966 1.47092 10.25456 0.000623 -0.000723 -0.002325 -In 7.3123 10.25127 1.51842 1.8e-5 0.000361 -0.001001 -In 10.25123 10.25123 4.40133 -0.000297 -0.000297 0.00179 -In 10.23372 4.3854 10.25366 0.00045 -0.000544 -0.000776 -In 4.3854 10.23372 10.25366 -0.000544 0.00045 -0.000776 -In 7.31172 7.31172 4.40158 0.001249 0.001249 0.001306 -In 7.30651 4.40504 7.34353 0.000664 -0.000409 0.00134 -In 4.40504 7.30651 7.34353 -0.000409 0.000664 0.00134 -In 1.51537 1.51537 10.25703 0.003748 0.003748 -0.000705 -In 1.47506 10.26421 1.4771 0.001929 1.0e-5 -0.000209 -In 10.26421 1.47506 1.4771 1.0e-5 0.001929 -0.000209 -In 1.5096 7.31468 4.35896 0.00131 -0.001657 0.000576 -In 1.45948 4.39734 7.30984 -0.000493 0.000673 -0.001129 -In 7.31468 1.5096 4.35896 -0.001657 0.00131 0.000576 -In 4.39734 1.45948 7.30984 0.000673 -0.000493 -0.001129 -In 7.30073 4.38129 1.47756 -0.000908 -0.001679 -0.000239 -In 4.38129 7.30073 1.47756 -0.001679 -0.000908 -0.000239 -In 10.25004 4.34626 4.35857 0.002152 0.000226 0.000102 -In 4.34626 10.25004 4.35857 0.000226 0.002152 0.000102 -In 4.34213 4.34213 10.25638 -0.001135 -0.001135 0.002375 -In 1.47146 1.47146 4.40595 -0.003704 -0.003704 0.003406 -In 1.46442 4.39235 1.47472 -0.002233 -0.000169 -0.003987 -In 4.39235 1.46442 1.47472 -0.000169 -0.002233 -0.003987 -In 4.38498 4.38498 4.40558 0.002301 0.002301 0.002943 -P 9.55156 9.55156 8.262 -0.007442 -0.007442 -0.009607 -P 8.01839 8.01839 8.26288 0.005668 0.005668 -0.011376 -P 0.07572 0.07572 8.82464 0.001583 0.001583 0.000541 -P 0.02711 8.75951 0.06334 -0.000847 -0.001531 0.000506 -P 8.75951 0.02711 0.06334 -0.001531 -0.000847 0.000506 -P 0.06599 8.78204 5.79899 0.00242 -0.000756 0.00217 -P 0.00167 5.85449 8.80487 0.001967 0.000536 -0.00102 -P 8.78204 0.06599 5.79899 -0.000756 0.00242 0.00217 -P 8.80449 5.8293 0.06259 0.000709 0.002309 0.001603 -P 5.85449 0.00167 8.80487 0.000536 0.001967 -0.00102 -P 5.8293 8.80449 0.06259 0.002309 0.000709 0.001603 -P 8.78134 5.78892 5.79777 0.001891 -0.00171 0.002844 -P 5.78892 8.78134 5.79777 -0.00171 0.001891 0.002844 -P 5.78226 5.78226 8.82426 -0.000809 -0.000809 -0.000526 -P 2.92809 8.78157 8.78451 -0.001919 0.000491 0.002795 -P 8.78157 2.92809 8.78451 0.000491 -0.001919 0.002795 -P 8.78138 8.78138 2.95596 0.001101 0.001101 -0.000544 -P 2.9372 0.01008 0.00491 0.000789 0.000273 0.002148 -P 0.01008 2.9372 0.00491 0.000273 0.000789 0.002148 -P 0.00952 0.00952 2.93999 -0.00238 -0.00238 0.001516 -P 2.92163 11.70272 5.86072 -0.002128 -0.001114 0.003591 -P 11.70272 2.92163 5.86072 -0.001114 -0.002128 0.003591 -P 2.92006 5.84627 0.00552 -0.001855 0.001921 -0.001499 -P 0.01609 5.84067 2.94636 -0.000521 -0.000467 -0.001954 -P 5.84627 2.92006 0.00552 0.001921 -0.001855 -0.001499 -P 5.84067 0.01609 2.94636 -0.000467 -0.000521 -0.001954 -P 2.93511 5.86129 5.86005 -0.001761 0.001663 0.005418 -P 5.86129 2.93511 5.86005 0.001663 -0.001761 0.005418 -P 5.84655 5.84655 2.93975 0.003682 0.003682 -0.001914 -P 2.92871 2.92871 8.7526 -0.000207 -0.000207 -0.003957 -P 2.92782 8.78256 2.89551 0.000849 -0.002374 -0.004036 -P 8.78256 2.92782 2.89551 -0.002374 0.000849 -0.004036 -P 2.92819 2.92819 2.93426 -0.000848 -0.000848 -0.003071 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87179022 stress="-0.80556 2.6812 0.03311 2.6812 -0.80556 0.03311 0.03311 0.03311 1.33122" pbc="T T T" -In 10.37676 10.37676 10.4275 -0.002098 -0.002098 0.004225 -In 10.34816 7.21392 7.18041 -0.000294 0.001118 0.002103 -In 7.21392 10.34816 7.18041 0.001118 -0.000294 0.002103 -In 7.18889 7.18889 10.42637 0.002783 0.002783 -2.1e-5 -In 1.45102 10.25738 7.34393 0.000872 -0.002046 0.003017 -In 1.47089 7.32959 10.25476 -0.000251 0.000413 -0.002464 -In 10.25738 1.45102 7.34393 -0.002046 0.000872 0.003017 -In 10.25131 7.3123 1.51848 0.000137 0.000256 0.000211 -In 7.32959 1.47089 10.25476 0.000413 -0.000251 -0.002464 -In 7.3123 10.25131 1.51848 0.000256 0.000137 0.000211 -In 10.25127 10.25127 4.40156 -0.000368 -0.000368 0.001742 -In 10.2338 4.38544 10.25384 0.00089 -0.000967 -0.000612 -In 4.38544 10.2338 10.25384 -0.000967 0.00089 -0.000612 -In 7.31172 7.31172 4.40183 0.001542 0.001542 0.001281 -In 7.30649 4.40519 7.34362 0.001148 -0.000732 0.002036 -In 4.40519 7.30649 7.34362 -0.000732 0.001148 0.002036 -In 1.5154 1.5154 10.25704 0.003201 0.003201 -0.000193 -In 1.47489 10.26414 1.47704 0.001673 -0.000227 -0.000242 -In 10.26414 1.47489 1.47704 -0.000227 0.001673 -0.000242 -In 1.50976 7.31463 4.35894 0.001433 -0.001649 0.000348 -In 1.4595 4.39731 7.30953 -0.000343 0.000304 -0.000483 -In 7.31463 1.50976 4.35894 -0.001649 0.001433 0.000348 -In 4.39731 1.4595 7.30953 0.000304 -0.000343 -0.000483 -In 7.3007 4.3815 1.47742 -0.000616 -0.00166 -0.00047 -In 4.3815 7.3007 1.47742 -0.00166 -0.000616 -0.00047 -In 10.24997 4.34615 4.35841 0.002547 -0.000434 0.000139 -In 4.34615 10.24997 4.35841 -0.000434 0.002547 0.000139 -In 4.34212 4.34212 10.25619 -0.002021 -0.002021 0.00314 -In 1.47132 1.47132 4.40594 -0.003799 -0.003799 0.00327 -In 1.46456 4.39215 1.47486 -0.002515 0.000167 -0.003635 -In 4.39215 1.46456 1.47486 0.000167 -0.002515 -0.003635 -In 4.38511 4.38511 4.4055 0.002486 0.002486 0.003003 -P 9.55172 9.55172 8.26168 -0.0115 -0.0115 -0.013271 -P 8.01826 8.01826 8.26234 0.008681 0.008681 -0.011273 -P 0.0756 0.0756 8.82486 0.002768 0.002768 -0.000629 -P 0.02693 8.75951 0.06331 -0.00099 -0.001148 -0.000209 -P 8.75951 0.02693 0.06331 -0.001148 -0.00099 -0.000209 -P 0.06617 8.78198 5.79904 0.001942 -0.000713 0.002306 -P 0.0018 5.85436 8.80488 0.00211 0.000634 -0.000995 -P 8.78198 0.06617 5.79904 -0.000713 0.001942 0.002306 -P 8.80451 5.82955 0.0625 0.000857 0.001571 0.001983 -P 5.85436 0.0018 8.80488 0.000634 0.00211 -0.000995 -P 5.82955 8.80451 0.0625 0.001571 0.000857 0.001983 -P 8.78144 5.78881 5.79775 0.001313 -0.001842 0.00295 -P 5.78881 8.78144 5.79775 -0.001842 0.001313 0.00295 -P 5.78231 5.78231 8.8245 -0.000264 -0.000264 -0.001967 -P 2.92817 8.78156 8.78468 -0.002339 0.000357 0.002551 -P 8.78156 2.92817 8.78468 0.000357 -0.002339 0.002551 -P 8.78137 8.78137 2.95618 0.001401 0.001401 -0.001156 -P 2.93707 0.01011 0.0051 0.001515 0.000261 0.00123 -P 0.01011 2.93707 0.0051 0.000261 0.001515 0.00123 -P 0.0095 0.0095 2.93993 -0.003025 -0.003025 0.002175 -P 2.92149 11.70269 5.86065 -0.001377 -0.001856 0.003626 -P 11.70269 2.92149 5.86065 -0.001856 -0.001377 0.003626 -P 2.92013 5.84613 0.00562 -0.002 0.002011 -0.002012 -P 0.01613 5.8406 2.94642 -0.000251 -0.000272 -0.002402 -P 5.84613 2.92013 0.00562 0.002011 -0.002 -0.002012 -P 5.8406 0.01613 2.94642 -0.000272 -0.000251 -0.002402 -P 2.93531 5.86129 5.86005 -0.002141 0.002067 0.005513 -P 5.86129 2.93531 5.86005 0.002067 -0.002141 0.005513 -P 5.84665 5.84665 2.9398 0.003886 0.003886 -0.002146 -P 2.92861 2.92861 8.75252 0.00037 0.00037 -0.005034 -P 2.92783 8.78252 2.89529 0.000854 -0.00287 -0.004112 -P 8.78252 2.92783 2.89529 -0.00287 0.000854 -0.004112 -P 2.92819 2.92819 2.93462 -0.000958 -0.000958 -0.003907 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.845919 stress="-0.73362 3.13667 0.03644 3.13667 -0.73362 0.03644 0.03644 0.03644 1.26662" pbc="T T T" -In 10.38456 10.38456 10.43859 0.009851 0.009851 -0.030473 -In 10.3497 7.21114 7.16544 -0.031176 0.040809 0.039488 -In 7.21114 10.3497 7.16544 0.040809 -0.031176 0.039488 -In 7.17661 7.17661 10.43792 0.009479 0.009479 -0.026383 -In 1.4421 10.25913 7.33873 0.003368 0.00733 0.007245 -In 1.46665 7.33964 10.24992 -0.008818 -0.001377 0.0037 -In 10.25913 1.4421 7.33873 0.00733 0.003368 0.007245 -In 10.24893 7.3119 1.51756 0.009499 -0.004758 -0.040629 -In 7.33964 1.46665 10.24992 -0.001377 -0.008818 0.0037 -In 7.3119 10.24893 1.51756 -0.004758 0.009499 -0.040629 -In 10.2466 10.2466 4.38923 0.028093 0.028093 0.055265 -In 10.2246 4.38728 10.25311 0.02383 -0.000481 0.019548 -In 4.38728 10.2246 10.25311 -0.000481 0.02383 0.019548 -In 7.31443 7.31443 4.38901 -0.019581 -0.019581 0.05352 -In 7.30173 4.40835 7.33846 0.002732 -0.03111 0.005313 -In 4.40835 7.30173 7.33846 -0.03111 0.002732 0.005313 -In 1.53915 1.53915 10.2546 -0.079091 -0.079091 0.038363 -In 1.49752 10.26003 1.50099 -0.075025 0.049424 -0.086745 -In 10.26003 1.49752 1.50099 0.049424 -0.075025 -0.086745 -In 1.50705 7.3084 4.34629 -0.03245 -0.026395 0.107946 -In 1.45792 4.39793 7.31156 -0.030551 0.029184 -0.035468 -In 7.3084 1.50705 4.34629 -0.026395 -0.03245 0.107946 -In 4.39793 1.45792 7.31156 0.029184 -0.030551 -0.035468 -In 7.29739 4.36268 1.4975 -0.029692 0.085811 -0.086183 -In 4.36268 7.29739 1.4975 0.085811 -0.029692 -0.086183 -In 10.25776 4.35052 4.35155 0.036518 0.01468 0.111613 -In 4.35052 10.25776 4.35155 0.01468 0.036518 0.111613 -In 4.33639 4.33639 10.27653 0.039253 0.039253 -0.01661 -In 1.47054 1.47054 4.39967 0.029934 0.029934 0.020486 -In 1.46448 4.39605 1.46602 0.005483 -0.000255 0.011773 -In 4.39605 1.46448 1.46602 -0.000255 0.005483 0.011773 -In 4.38618 4.38618 4.40058 -0.025233 -0.025233 0.028752 -P 9.54548 9.54548 8.27336 0.021532 0.021532 0.008854 -P 8.01633 8.01633 8.27386 -0.013561 -0.013561 0.012574 -P 0.08863 0.08863 8.83439 -0.037787 -0.037787 -0.02614 -P 0.03852 8.76579 0.08031 -0.022258 -0.003925 -0.037922 -P 8.76579 0.03852 0.08031 -0.003925 -0.022258 -0.037922 -P 0.06746 8.78045 5.78232 -0.02289 0.013545 0.064059 -P 11.70486 5.85683 8.8057 -0.002498 0.004993 -0.016098 -P 8.78045 0.06746 5.78232 0.013545 -0.02289 0.064059 -P 8.79583 5.81597 0.07975 0.003513 0.036011 -0.050566 -P 5.85683 11.70486 8.8057 0.004993 -0.002498 -0.016098 -P 5.81597 8.79583 0.07975 0.036011 0.003513 -0.050566 -P 8.78138 5.78686 5.78275 -0.03213 0.024662 0.075809 -P 5.78686 8.78138 5.78275 0.024662 -0.03213 0.075809 -P 5.76745 5.76745 8.83441 0.07823 0.07823 -0.079103 -P 2.92561 8.78562 8.77711 0.018106 -0.032294 -0.020549 -P 8.78562 2.92561 8.77711 -0.032294 0.018106 -0.020549 -P 8.78076 8.78076 2.95162 -0.001734 -0.001734 -0.038233 -P 2.94022 0.00777 0.00631 -0.005669 -0.002273 -0.026859 -P 0.00777 2.94022 0.00631 -0.002273 -0.005669 -0.026859 -P 0.00849 0.00849 2.94032 0.009954 0.009954 -0.015155 -P 2.92157 11.70201 5.8575 -0.008087 0.019586 0.016487 -P 11.70201 2.92157 5.8575 0.019586 -0.008087 0.016487 -P 2.91886 5.85515 0.00067 -0.050523 0.002872 0.043179 -P 0.0144 5.84023 2.94268 0.020584 -0.001006 -0.06187 -P 5.85515 2.91886 0.00067 0.002872 -0.050523 0.043179 -P 5.84023 0.0144 2.94268 -0.001006 0.020584 -0.06187 -P 2.92788 5.85835 5.85004 0.039454 0.013595 0.062154 -P 5.85835 2.92788 5.85004 0.013595 0.039454 0.062154 -P 5.84549 5.84549 2.93958 -0.000437 -0.000437 -0.002895 -P 2.94537 2.94537 8.74539 -0.058776 -0.058776 0.010493 -P 2.93634 8.77845 2.92139 -0.043893 0.028539 -0.105726 -P 8.77845 2.93634 2.92139 0.028539 -0.043893 -0.105726 -P 2.93144 2.93144 2.92498 -0.024722 -0.024722 0.007288 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87185802 stress="-0.78893 2.69864 0.03465 2.69864 -0.78893 0.03465 0.03465 0.03465 1.2828" pbc="T T T" -In 10.37574 10.37574 10.42656 -0.001742 -0.001742 -0.000227 -In 10.34852 7.21342 7.18047 0.004985 -0.001008 -0.001056 -In 7.21342 10.34852 7.18047 -0.001008 0.004985 -0.001056 -In 7.18997 7.18997 10.42572 0.002868 0.002868 -0.01037 -In 1.45107 10.25733 7.34462 0.00047 -0.002695 0.003409 -In 1.47078 7.32946 10.25506 -4.2e-5 0.000554 -0.00235 -In 10.25733 1.45107 7.34462 -0.002695 0.00047 0.003409 -In 10.25144 7.31234 1.51865 -0.000789 0.001123 0.003702 -In 7.32946 1.47078 10.25506 0.000554 -4.2e-5 -0.00235 -In 7.31234 10.25144 1.51865 0.001123 -0.000789 0.003702 -In 10.25135 10.25135 4.40236 -0.001635 -0.001635 0.002108 -In 10.23407 4.38548 10.25428 0.001039 -0.000258 -0.000729 -In 4.38548 10.23407 10.25428 -0.000258 0.001039 -0.000729 -In 7.31188 7.31188 4.40266 0.002827 0.002827 0.000584 -In 7.30654 4.40553 7.34404 0.003076 -0.002814 0.004139 -In 4.40553 7.30654 7.34404 -0.002814 0.003076 0.004139 -In 1.5158 1.5158 10.25705 0.000142 0.000142 0.001242 -In 1.47461 10.26393 1.47684 -0.000206 -0.000219 0.000363 -In 10.26393 1.47461 1.47684 -0.000219 -0.000206 0.000363 -In 1.51035 7.31431 4.35893 -0.000292 -0.000166 -0.001068 -In 1.45952 4.39725 7.30865 -0.001129 -0.001097 0.002945 -In 7.31431 1.51035 4.35893 -0.000166 -0.000292 -0.001068 -In 4.39725 1.45952 7.30865 -0.001097 -0.001129 0.002945 -In 7.30055 4.38192 1.47698 -0.00042 -0.00052 -0.001958 -In 4.38192 7.30055 1.47698 -0.00052 -0.00042 -0.001958 -In 10.25003 4.34582 4.35797 0.001701 -0.002411 0.000359 -In 4.34582 10.25003 4.35797 -0.002411 0.001701 0.000359 -In 4.34188 4.34188 10.25595 -0.002426 -0.002426 0.00292 -In 1.47057 1.47057 4.40625 -0.000238 -0.000238 0.000485 -In 1.4647 4.39163 1.47487 -0.001341 0.003172 -0.000884 -In 4.39163 1.4647 1.47487 0.003172 -0.001341 -0.000884 -In 4.38572 4.38572 4.40559 0.000358 0.000358 0.001865 -P 9.55101 9.55101 8.25951 0.007476 0.007476 -0.003237 -P 8.01875 8.01875 8.25975 -0.010999 -0.010999 0.003934 -P 0.07555 0.07555 8.82539 0.002283 0.002283 0.000231 -P 0.02636 8.75937 0.06321 0.000384 -4.2e-5 -0.002123 -P 8.75937 0.02636 0.06321 -4.2e-5 0.000384 -0.002123 -P 0.06685 8.78175 5.79941 0.000242 -0.00077 0.000257 -P 0.00234 5.85405 8.80481 -2.2e-5 -0.000146 0.000389 -P 8.78175 0.06685 5.79941 -0.00077 0.000242 0.000257 -P 8.80467 5.8304 0.06244 0.001061 -0.002401 0.000354 -P 5.85405 0.00234 8.80481 -0.000146 -2.2e-5 0.000389 -P 5.8304 8.80467 0.06244 -0.002401 0.001061 0.000354 -P 8.78186 5.78833 5.79798 -0.000187 -0.001415 0.000586 -P 5.78833 8.78186 5.79798 -0.001415 -0.000187 0.000586 -P 5.78242 5.78242 8.82495 0.001283 0.001283 -0.000821 -P 2.92816 8.78157 8.78542 -0.00039 -9.1e-5 0.000912 -P 8.78157 2.92816 8.78542 -9.1e-5 -0.00039 0.000912 -P 8.78146 8.78146 2.95666 0.001593 0.001593 -0.000971 -P 2.93687 0.01022 0.00576 0.001075 -0.00023 -0.004072 -P 0.01022 2.93687 0.00576 -0.00023 0.001075 -0.004072 -P 0.00913 0.00913 2.93997 -0.003094 -0.003094 0.001068 -P 2.92095 11.70241 5.8608 0.001522 -0.003346 0.001743 -P 11.70241 2.92095 5.8608 -0.003346 0.001522 0.001743 -P 2.92013 5.84595 0.00572 -0.001705 0.000797 -0.00254 -P 0.01623 5.84037 2.94633 0.001449 0.00069 -0.001505 -P 5.84595 2.92013 0.00572 0.000797 -0.001705 -0.00254 -P 5.84037 0.01623 2.94633 0.00069 0.001449 -0.001505 -P 2.93565 5.8615 5.86057 -0.000503 0.001723 0.001675 -P 5.8615 2.93565 5.86057 0.001723 -0.000503 0.001675 -P 5.8473 5.8473 2.93972 0.001611 0.001611 -0.000433 -P 2.92838 2.92838 8.75183 0.002842 0.002842 -0.004117 -P 2.92793 8.78212 2.89431 0.00049 -0.001329 0.000742 -P 8.78212 2.92793 2.89431 -0.001329 0.00049 0.000742 -P 2.92809 2.92809 2.93521 -0.00072 -0.00072 -0.000835 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87185749 stress="-0.78287 2.6995 0.03477 2.6995 -0.78287 0.03477 0.03477 0.03477 1.2863" pbc="T T T" -In 10.37571 10.37571 10.42654 -0.00156 -0.00156 -0.000214 -In 10.34853 7.21341 7.18047 0.005048 -0.000957 -0.001131 -In 7.21341 10.34853 7.18047 -0.000957 0.005048 -0.001131 -In 7.19 7.19 10.42571 0.00269 0.00269 -0.010551 -In 1.45107 10.25732 7.34464 0.000434 -0.002695 0.003289 -In 1.47078 7.32946 10.25506 -6.0e-6 0.00059 -0.002411 -In 10.25732 1.45107 7.34464 -0.002695 0.000434 0.003289 -In 10.25144 7.31234 1.51865 -0.000849 0.001123 0.003753 -In 7.32946 1.47078 10.25506 0.00059 -6.0e-6 -0.002411 -In 7.31234 10.25144 1.51865 0.001123 -0.000849 0.003753 -In 10.25135 10.25135 4.40238 -0.001689 -0.001689 0.001968 -In 10.23408 4.38548 10.2543 0.000982 -0.000244 -0.000816 -In 4.38548 10.23408 10.2543 -0.000244 0.000982 -0.000816 -In 7.31188 7.31188 4.40268 0.002836 0.002836 0.000421 -In 7.30654 4.40554 7.34405 0.003114 -0.002926 0.004109 -In 4.40554 7.30654 7.34405 -0.002926 0.003114 0.004109 -In 1.51581 1.51581 10.25705 -2.6e-5 -2.6e-5 0.001275 -In 1.4746 10.26392 1.47684 -0.000185 -0.000162 0.000451 -In 10.26392 1.4746 1.47684 -0.000162 -0.000185 0.000451 -In 1.51037 7.31431 4.35893 -0.000457 -7.0e-5 -0.001107 -In 1.45952 4.39725 7.30863 -0.001155 -0.001124 0.003185 -In 7.31431 1.51037 4.35893 -7.0e-5 -0.000457 -0.001107 -In 4.39725 1.45952 7.30863 -0.001124 -0.001155 0.003185 -In 7.30055 4.38193 1.47697 -0.000391 -0.000576 -0.001897 -In 4.38193 7.30055 1.47697 -0.000576 -0.000391 -0.001897 -In 10.25003 4.34581 4.35796 0.001671 -0.002398 0.00044 -In 4.34581 10.25003 4.35796 -0.002398 0.001671 0.00044 -In 4.34187 4.34187 10.25594 -0.002373 -0.002373 0.002975 -In 1.47055 1.47055 4.40626 -1.1e-5 -1.1e-5 0.000345 -In 1.4647 4.39161 1.47487 -0.00133 0.003369 -0.000809 -In 4.39161 1.4647 1.47487 0.003369 -0.00133 -0.000809 -In 4.38574 4.38574 4.40559 0.000183 0.000183 0.001781 -P 9.55099 9.55099 8.25945 0.007994 0.007994 -0.00284 -P 8.01876 8.01876 8.25968 -0.011525 -0.011525 0.004463 -P 0.07555 0.07555 8.8254 0.002262 0.002262 0.000187 -P 0.02634 8.75937 0.06321 0.000416 -6.3e-5 -0.002156 -P 8.75937 0.02634 0.06321 -6.3e-5 0.000416 -0.002156 -P 0.06686 8.78175 5.79942 0.00018 -0.000747 0.000235 -P 0.00236 5.85405 8.80481 -0.000112 -0.000124 0.000412 -P 8.78175 0.06686 5.79942 -0.000747 0.00018 0.000235 -P 8.80467 5.83043 0.06244 0.001094 -0.002489 0.000314 -P 5.85405 0.00236 8.80481 -0.000124 -0.000112 0.000412 -P 5.83043 8.80467 0.06244 -0.002489 0.001094 0.000314 -P 8.78187 5.78832 5.79798 -0.000262 -0.001374 0.000556 -P 5.78832 8.78187 5.79798 -0.001374 -0.000262 0.000556 -P 5.78243 5.78243 8.82497 0.001321 0.001321 -0.000884 -P 2.92816 8.78157 8.78544 -0.000364 -7.8e-5 0.000859 -P 8.78157 2.92816 8.78544 -7.8e-5 -0.000364 0.000859 -P 8.78147 8.78147 2.95667 0.001595 0.001595 -0.000974 -P 2.93686 0.01022 0.00577 0.0011 -0.000224 -0.004208 -P 0.01022 2.93686 0.00577 -0.000224 0.0011 -0.004208 -P 0.00912 0.00912 2.93997 -0.003075 -0.003075 0.00109 -P 2.92094 11.7024 5.8608 0.001593 -0.003346 0.00169 -P 11.7024 2.92094 5.8608 -0.003346 0.001593 0.00169 -P 2.92013 5.84595 0.00572 -0.001699 0.000771 -0.002577 -P 0.01624 5.84036 2.94633 0.001475 0.000694 -0.001486 -P 5.84595 2.92013 0.00572 0.000771 -0.001699 -0.002577 -P 5.84036 0.01624 2.94633 0.000694 0.001475 -0.001486 -P 2.93566 5.86151 5.86058 -0.000491 0.001701 0.00155 -P 5.86151 2.93566 5.86058 0.001701 -0.000491 0.00155 -P 5.84732 5.84732 2.93972 0.001515 0.001515 -0.000386 -P 2.92837 2.92837 8.75181 0.002904 0.002904 -0.004055 -P 2.92793 8.78211 2.89429 0.000484 -0.001268 0.0009 -P 8.78211 2.92793 2.89429 -0.001268 0.000484 0.0009 -P 2.92809 2.92809 2.93522 -0.000717 -0.000717 -0.000889 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85016056 stress="-0.70724 2.66917 -0.17528 2.66917 -0.70724 -0.17528 -0.17528 -0.17528 1.23433" pbc="T T T" -In 10.38499 10.38499 10.43843 0.003307 0.003307 -0.034723 -In 10.34895 7.21179 7.16555 -0.023196 0.037711 0.047247 -In 7.21179 10.34895 7.16555 0.037711 -0.023196 0.047247 -In 7.17616 7.17616 10.43758 0.021723 0.021723 -0.02592 -In 1.44195 10.25931 7.33848 0.007631 0.005386 0.014571 -In 1.46659 7.33938 10.24999 -0.009801 0.003977 0.003319 -In 10.25931 1.44195 7.33848 0.005386 0.007631 0.014571 -In 10.2491 7.3116 1.51719 0.008272 0.000236 -0.043039 -In 7.33938 1.46659 10.24999 0.003977 -0.009801 0.003319 -In 7.3116 10.2491 1.51719 0.000236 0.008272 -0.043039 -In 10.24775 10.24775 4.39139 0.011948 0.011948 0.02452 -In 10.22563 4.38738 10.25399 0.008329 -0.002304 0.006129 -In 4.38738 10.22563 10.25399 -0.002304 0.008329 0.006129 -In 7.31322 7.31322 4.39112 0.000112 0.000112 0.023496 -In 7.30144 4.40766 7.33813 0.009694 -0.02438 0.013753 -In 4.40766 7.30144 7.33813 -0.02438 0.009694 0.013753 -In 1.53857 1.53857 10.25449 -0.087043 -0.087043 0.051386 -In 1.49688 10.26023 1.50017 -0.081435 0.05879 -0.092243 -In 10.26023 1.49688 1.50017 0.05879 -0.081435 -0.092243 -In 1.50547 7.3066 4.35069 -0.009654 0.003084 0.044245 -In 1.4578 4.39858 7.31102 -0.035423 0.022832 -0.032798 -In 7.3066 1.50547 4.35069 0.003084 -0.009654 0.044245 -In 4.39858 1.4578 7.31102 0.022832 -0.035423 -0.032798 -In 7.2962 4.36496 1.49579 -0.012177 0.059352 -0.072401 -In 4.36496 7.2962 1.49579 0.059352 -0.012177 -0.072401 -In 10.2608 4.35308 4.35729 -0.012019 -0.02908 0.023835 -In 4.35308 10.2608 4.35729 -0.02908 -0.012019 0.023835 -In 4.34255 4.34255 10.28203 -0.060079 -0.060079 -0.113171 -In 1.47193 1.47193 4.40076 0.008798 0.008798 0.003683 -In 1.46488 4.39738 1.4667 -0.000944 -0.028524 0.00066 -In 4.39738 1.46488 1.4667 -0.028524 -0.000944 0.00066 -In 4.38554 4.38554 4.40189 -0.01867 -0.01867 0.0089 -P 9.54487 9.54487 8.27302 0.039916 0.039916 0.018237 -P 8.01707 8.01707 8.27364 -0.032774 -0.032774 0.020321 -P 0.08827 0.08827 8.83429 -0.040154 -0.040154 -0.030724 -P 0.03836 8.76596 0.08028 -0.024711 -0.008469 -0.046974 -P 8.76596 0.03836 0.08028 -0.008469 -0.024711 -0.046974 -P 0.06741 8.78063 5.78276 -0.027761 0.013501 0.071397 -P 11.70508 5.85671 8.80577 -0.007619 0.008606 -0.021578 -P 8.78063 0.06741 5.78276 0.013501 -0.027761 0.071397 -P 8.79575 5.81632 0.07957 0.006148 0.038003 -0.059838 -P 5.85671 11.70508 8.80577 0.008606 -0.007619 -0.021578 -P 5.81632 8.79575 0.07957 0.038003 0.006148 -0.059838 -P 8.78135 5.78705 5.7833 -0.039823 0.027136 0.083905 -P 5.78705 8.78135 5.7833 0.027136 -0.039823 0.083905 -P 5.7684 5.7684 8.83431 0.078464 0.078464 -0.097535 -P 2.92574 8.7846 8.77641 0.019897 -0.019449 -0.011255 -P 8.7846 2.92574 8.77641 -0.019449 0.019897 -0.011255 -P 8.78079 8.78079 2.94902 -0.002758 -0.002758 0.004969 -P 2.94012 0.00668 0.00531 -0.005461 0.019718 -0.013082 -P 0.00668 2.94012 0.00531 0.019718 -0.005461 -0.013082 -P 0.00787 0.00787 2.9394 0.024814 0.024814 -0.000118 -P 2.92176 11.70179 5.85698 -0.014597 0.029428 0.031873 -P 11.70179 2.92176 5.85698 0.029428 -0.014597 0.031873 -P 2.91808 5.85451 0.00121 -0.047087 0.016811 0.0428 -P 0.01497 5.83987 2.94029 0.013377 0.006248 -0.027302 -P 5.85451 2.91808 0.00121 0.016811 -0.047087 0.0428 -P 5.83987 0.01497 2.94029 0.006248 0.013377 -0.027302 -P 2.92823 5.85932 5.8508 0.042614 -0.003393 0.062346 -P 5.85932 2.92823 5.8508 -0.003393 0.042614 0.062346 -P 5.84616 5.84616 2.93846 -0.014078 -0.014078 0.019561 -P 2.93841 2.93841 8.74016 0.051704 0.051704 0.098714 -P 2.93339 8.7788 2.9154 0.003639 0.023255 -0.013049 -P 8.7788 2.93339 2.9154 0.023255 0.003639 -0.013049 -P 2.93051 2.93051 2.92525 -0.0116 -0.0116 0.003363 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85999948 stress="-0.78293 2.67881 -0.07579 2.67881 -0.78293 -0.07579 -0.07579 -0.07579 1.30931" pbc="T T T" -In 10.38528 10.38528 10.43662 -0.003883 -0.003883 -0.009443 -In 10.34755 7.21388 7.16798 -0.027507 0.029121 0.050499 -In 7.21388 10.34755 7.16798 0.029121 -0.027507 0.050499 -In 7.17713 7.17713 10.43617 0.01846 0.01846 -0.013367 -In 1.44229 10.25964 7.33914 0.015333 -0.002305 0.01581 -In 1.46608 7.3395 10.25018 -0.004009 -0.001971 -0.005175 -In 10.25964 1.44229 7.33914 -0.002305 0.015333 0.01581 -In 10.24957 7.31153 1.51489 0.001779 0.003413 -0.025094 -In 7.3395 1.46608 10.25018 -0.001971 -0.004009 -0.005175 -In 7.31153 10.24957 1.51489 0.003413 0.001779 -0.025094 -In 10.24869 10.24869 4.39326 0.00475 0.00475 0.006219 -In 10.22635 4.38729 10.25455 0.004755 -0.002787 -0.010152 -In 4.38729 10.22635 10.25455 -0.002787 0.004755 -0.010152 -In 7.31288 7.31288 4.39293 0.001724 0.001724 0.010879 -In 7.30185 4.40622 7.33873 0.01064 -0.009378 0.013094 -In 4.40622 7.30185 7.33873 -0.009378 0.01064 0.013094 -In 1.53398 1.53398 10.25706 -0.052247 -0.052247 0.008363 -In 1.49256 10.26327 1.49526 -0.047995 0.025741 -0.058723 -In 10.26327 1.49256 1.49526 0.025741 -0.047995 -0.058723 -In 1.50452 7.30623 4.35421 0.007738 0.017362 0.017233 -In 1.45596 4.39993 7.3092 -0.005429 0.0047 0.001489 -In 7.30623 1.50452 4.35421 0.017362 0.007738 0.017233 -In 4.39993 1.45596 7.3092 0.0047 -0.005429 0.001489 -In 7.29524 4.36863 1.49162 0.009683 0.031396 -0.036457 -In 4.36863 7.29524 1.49162 0.031396 0.009683 -0.036457 -In 10.26108 4.35234 4.36016 -0.029232 -0.013949 0.002182 -In 4.35234 10.26108 4.36016 -0.013949 -0.029232 0.002182 -In 4.34129 4.34129 10.27788 -0.013853 -0.013853 -0.079671 -In 1.47278 1.47278 4.40126 0.003011 0.003011 0.001414 -In 1.46495 4.39632 1.46693 -0.003566 -0.027319 0.004854 -In 4.39632 1.46495 1.46693 -0.027319 -0.003566 0.004854 -In 4.38441 4.38441 4.40273 -0.012493 -0.012493 0.005571 -P 9.54672 9.54672 8.27384 -0.000267 -0.000267 -0.002439 -P 8.01563 8.01563 8.27461 0.010549 0.010549 -0.002857 -P 0.08613 0.08613 8.8327 -0.024162 -0.024162 -0.024007 -P 0.03706 8.76558 0.07788 -0.025154 -8.8e-5 -0.046217 -P 8.76558 0.03706 0.07788 -8.8e-5 -0.025154 -0.046217 -P 0.06599 8.78136 5.78651 -0.015806 0.008525 0.049976 -P 11.70475 5.85712 8.8047 -0.008205 0.007906 -0.009816 -P 8.78136 0.06599 5.78651 0.008525 -0.015806 0.049976 -P 8.79604 5.81835 0.07649 0.009416 0.029927 -0.050204 -P 5.85712 11.70475 8.8047 0.007906 -0.008205 -0.009816 -P 5.81835 8.79604 0.07649 0.029927 0.009416 -0.050204 -P 8.77932 5.78848 5.78772 -0.009725 0.011112 0.052896 -P 5.78848 8.77932 5.78772 0.011112 -0.009725 0.052896 -P 5.77266 5.77266 8.82934 0.031936 0.031936 -0.040416 -P 2.92678 8.78331 8.77563 0.006606 -0.001627 0.007028 -P 8.78331 2.92678 8.77563 -0.001627 0.006606 0.007028 -P 8.78066 8.78066 2.94852 0.001514 0.001514 0.011049 -P 2.93981 0.00736 0.00436 -0.001819 0.013003 -0.006895 -P 0.00736 2.93981 0.00436 0.013003 -0.001819 -0.006895 -P 0.00895 0.00895 2.93912 0.017241 0.017241 0.011661 -P 2.92107 11.70322 5.85844 -0.016467 0.01935 0.023648 -P 11.70322 2.92107 5.85844 0.01935 -0.016467 0.023648 -P 2.91546 5.85518 0.00354 -0.014466 -0.003 0.005814 -P 0.01582 5.84009 2.93821 -0.000339 0.001101 0.00369 -P 5.85518 2.91546 0.00354 -0.003 -0.014466 0.005814 -P 5.84009 0.01582 2.93821 0.001101 -0.000339 0.00369 -P 2.93049 5.85943 5.85418 0.02174 -0.00585 0.03238 -P 5.85943 2.93049 5.85418 -0.00585 0.02174 0.03238 -P 5.84564 5.84564 2.93913 -0.011299 -0.011299 0.018842 -P 2.93901 2.93901 8.74364 0.006772 0.006772 0.054568 -P 2.93272 8.78007 2.913 -0.000473 0.015149 -0.012268 -P 8.78007 2.93272 2.913 0.015149 -0.000473 -0.012268 -P 2.92965 2.92965 2.9255 -0.00478 -0.00478 0.004452 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86370443 stress="-0.85282 2.68838 0.03067 2.68838 -0.85282 0.03067 0.03067 0.03067 1.39998" pbc="T T T" -In 10.3856 10.3856 10.43464 -0.011851 -0.011851 0.018681 -In 10.34602 7.21618 7.17064 -0.032134 0.01963 0.054352 -In 7.21618 10.34602 7.17064 0.01963 -0.032134 0.054352 -In 7.17819 7.17819 10.43463 0.014906 0.014906 0.000835 -In 1.44266 10.25999 7.33987 0.02405 -0.010718 0.01745 -In 1.46552 7.33964 10.25038 0.002429 -0.008343 -0.014456 -In 10.25999 1.44266 7.33987 -0.010718 0.02405 0.01745 -In 10.25009 7.31145 1.51239 -0.005299 0.006984 -0.005428 -In 7.33964 1.46552 10.25038 -0.008343 0.002429 -0.014456 -In 7.31145 10.25009 1.51239 0.006984 -0.005299 -0.005428 -In 10.24971 10.24971 4.39531 -0.003075 -0.003075 -0.013821 -In 10.22714 4.38719 10.25517 0.000705 -0.003351 -0.028049 -In 4.38719 10.22714 10.25517 -0.003351 0.000705 -0.028049 -In 7.3125 7.3125 4.3949 0.003668 0.003668 -0.003059 -In 7.3023 4.40465 7.33939 0.01192 0.007181 0.012724 -In 4.40465 7.3023 7.33939 0.007181 0.01192 0.012724 -In 1.52896 1.52896 10.25988 -0.014862 -0.014862 -0.037953 -In 1.48784 10.2666 1.48987 -0.011633 -0.01007 -0.022158 -In 10.2666 1.48784 1.48987 -0.01007 -0.011633 -0.022158 -In 1.50349 7.30584 4.35806 0.026613 0.032996 -0.012555 -In 1.45396 4.4014 7.30721 0.026927 -0.014517 0.038677 -In 7.30584 1.50349 4.35806 0.032996 0.026613 -0.012555 -In 4.4014 1.45396 7.30721 -0.014517 0.026927 0.038677 -In 7.29419 4.37265 1.48706 0.033183 0.000893 0.002624 -In 4.37265 7.29419 1.48706 0.000893 0.033183 0.002624 -In 10.26138 4.35154 4.36331 -0.048372 0.00197 -0.022164 -In 4.35154 10.26138 4.36331 0.00197 -0.048372 -0.022164 -In 4.33991 4.33991 10.27334 0.036161 0.036161 -0.042423 -In 1.47371 1.47371 4.40181 -0.003504 -0.003504 -0.001139 -In 1.46502 4.39516 1.46718 -0.006511 -0.026613 0.009348 -In 4.39516 1.46502 1.46718 -0.026613 -0.006511 0.009348 -In 4.38317 4.38317 4.40364 -0.005707 -0.005707 0.001818 -P 9.54875 9.54875 8.27475 -0.043378 -0.043378 -0.025501 -P 8.01404 8.01404 8.27567 0.057074 0.057074 -0.028733 -P 0.08379 0.08379 8.83096 -0.006514 -0.006514 -0.016701 -P 0.03564 8.76517 0.07526 -0.025591 0.009146 -0.045343 -P 8.76517 0.03564 0.07526 0.009146 -0.025591 -0.045343 -P 0.06444 8.78217 5.79062 -0.00271 0.003162 0.026531 -P 11.7044 5.85756 8.80352 -0.008845 0.007176 0.003057 -P 8.78217 0.06444 5.79062 0.003162 -0.00271 0.026531 -P 8.79636 5.82057 0.07311 0.013109 0.021046 -0.039608 -P 5.85756 11.7044 8.80352 0.007176 -0.008845 0.003057 -P 5.82057 8.79636 0.07311 0.021046 0.013109 -0.039608 -P 8.7771 5.79005 5.79255 0.02311 -0.006044 0.019141 -P 5.79005 8.7771 5.79255 -0.006044 0.02311 0.019141 -P 5.77732 5.77732 8.82389 -0.017995 -0.017995 0.020984 -P 2.92793 8.78191 8.77479 -0.008117 0.018103 0.027256 -P 8.78191 2.92793 8.77479 0.018103 -0.008117 0.027256 -P 8.78051 8.78051 2.94797 0.006147 0.006147 0.017629 -P 2.93948 0.00811 0.00331 0.002336 0.005655 -2.8e-5 -P 0.00811 2.93948 0.00331 0.005655 0.002336 -2.8e-5 -P 0.01014 0.01014 2.93882 0.009019 0.009019 0.024577 -P 2.92032 11.70479 5.86005 -0.018629 0.008302 0.014648 -P 11.70479 2.92032 5.86005 0.008302 -0.018629 0.014648 -P 2.9126 5.85591 0.00609 0.020757 -0.023858 -0.034195 -P 0.01675 5.84032 2.93593 -0.015162 -0.004269 0.037506 -P 5.85591 2.9126 0.00609 -0.023858 0.020757 -0.034195 -P 5.84032 0.01675 2.93593 -0.004269 -0.015162 0.037506 -P 2.93297 5.85955 5.85789 -0.001239 -0.00893 -0.000524 -P 5.85955 2.93297 5.85789 -0.00893 -0.001239 -0.000524 -P 5.84507 5.84507 2.93986 -0.008228 -0.008228 0.017926 -P 2.93967 2.93967 8.74746 -0.042903 -0.042903 0.005353 -P 2.93198 8.78148 2.91038 -0.004698 0.006542 -0.010854 -P 8.78148 2.93198 2.91038 0.006542 -0.004698 -0.010854 -P 2.92871 2.92871 2.92577 0.002771 0.002771 0.005618 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86736082 stress="-0.73713 2.81543 0.02921 2.81543 -0.73713 0.02921 0.02921 0.02921 1.34238" pbc="T T T" -In 10.38498 10.38498 10.43509 -0.009916 -0.009916 -0.02645 -In 10.34349 7.21822 7.17495 -0.005926 0.000902 0.024478 -In 7.21822 10.34349 7.17495 0.000902 -0.005926 0.024478 -In 7.17949 7.17949 10.43413 0.010345 0.010345 -0.029418 -In 1.44428 10.25946 7.34121 0.015093 -0.004843 0.008021 -In 1.46547 7.33917 10.24956 0.004858 -0.014224 -0.005697 -In 10.25946 1.44428 7.34121 -0.004843 0.015093 0.008021 -In 10.24994 7.31186 1.51115 0.001269 0.00354 0.006131 -In 7.33917 1.46547 10.24956 -0.014224 0.004858 -0.005697 -In 7.31186 10.24994 1.51115 0.00354 0.001269 0.006131 -In 10.24989 10.24989 4.39519 0.001453 0.001453 -0.000282 -In 10.22746 4.38695 10.25366 0.009384 -0.001535 -0.015765 -In 4.38695 10.22746 10.25366 -0.001535 0.009384 -0.015765 -In 7.31259 7.31259 4.39542 -0.000635 -0.000635 0.007528 -In 7.30319 4.40453 7.34042 0.007053 0.004973 0.009108 -In 4.40453 7.30319 7.34042 0.004973 0.007053 0.009108 -In 1.52625 1.52625 10.25854 -0.011726 -0.011726 -0.024533 -In 1.48543 10.26716 1.48658 -0.006287 -0.013387 -0.008314 -In 10.26716 1.48543 1.48658 -0.013387 -0.006287 -0.008314 -In 1.50476 7.30773 4.35866 0.013776 0.023486 -0.004191 -In 1.45491 4.40103 7.30889 0.018993 -0.014705 0.027956 -In 7.30773 1.50476 4.35866 0.023486 0.013776 -0.004191 -In 4.40103 1.45491 7.30889 -0.014705 0.018993 0.027956 -In 7.29587 4.37415 1.48559 0.021543 -0.002374 0.00057 -In 4.37415 7.29587 1.48559 -0.002374 0.021543 0.00057 -In 10.25849 4.35138 4.36306 -0.02357 -0.004954 -0.003507 -In 4.35138 10.25849 4.36306 -0.004954 -0.02357 -0.003507 -In 4.34165 4.34165 10.2691 0.016331 0.016331 -0.021691 -In 1.47383 1.47383 4.40194 -0.000951 -0.000951 0.007416 -In 1.46465 4.3931 1.46785 -0.005157 -0.002813 0.008747 -In 4.3931 1.46465 1.46785 -0.002813 -0.005157 0.008747 -In 4.38238 4.38238 4.40408 -0.002031 -0.002031 0.006044 -P 9.54679 9.54679 8.27349 0.030695 0.030695 0.010165 -P 8.017 8.017 8.27427 -0.01735 -0.01735 0.002614 -P 0.08255 0.08255 8.82931 -0.012215 -0.012215 -0.004559 -P 0.03355 8.76558 0.07153 -0.010549 -0.004388 -0.022171 -P 8.76558 0.03355 0.07153 -0.004388 -0.010549 -0.022171 -P 0.06371 8.78265 5.79372 0.001878 -0.004804 0.010913 -P 11.70373 5.85816 8.80329 -0.002374 0.002916 0.005019 -P 8.78265 0.06371 5.79372 -0.004804 0.001878 0.010913 -P 8.79728 5.82267 0.06945 0.014453 0.007088 -0.019556 -P 5.85816 11.70373 8.80329 0.002916 -0.002374 0.005019 -P 5.82267 8.79728 0.06945 0.007088 0.014453 -0.019556 -P 8.77773 5.79024 5.79546 0.017658 -0.001508 0.003438 -P 5.79024 8.77773 5.79546 -0.001508 0.017658 0.003438 -P 5.77787 5.77787 8.82324 -0.002623 -0.002623 0.017977 -P 2.92784 8.78253 8.77617 -0.00648 0.008008 0.020853 -P 8.78253 2.92784 8.77617 0.008008 -0.00648 0.020853 -P 8.78084 8.78084 2.94887 0.002982 0.002982 0.005984 -P 2.9395 0.00873 0.00294 -0.001857 -0.002931 -0.007267 -P 0.00873 2.9395 0.00294 -0.002931 -0.001857 -0.007267 -P 0.01112 0.01112 2.94023 -0.00124 -0.00124 0.005101 -P 2.9189 11.70586 5.86153 0.005879 -0.00747 -0.000226 -P 11.70586 2.9189 5.86153 -0.00747 0.005879 -0.000226 -P 2.91286 5.8547 0.00489 0.021442 -0.018109 -0.023571 -P 0.01614 5.84014 2.93744 -0.008927 0.001512 0.026653 -P 5.8547 2.91286 0.00489 -0.018109 0.021442 -0.023571 -P 5.84014 0.01614 2.93744 0.001512 -0.008927 0.026653 -P 2.93377 5.85904 5.85918 -0.008188 -0.000594 -0.004848 -P 5.85904 2.93377 5.85918 -0.000594 -0.008188 -0.004848 -P 5.84436 5.84436 2.94123 -0.00042 -0.00042 0.001766 -P 2.93726 2.93726 8.74916 -0.026082 -0.026082 0.00412 -P 2.93143 8.78238 2.90877 -0.009877 0.004194 -0.022183 -P 8.78238 2.93143 2.90877 0.004194 -0.009877 -0.022183 -P 2.92854 2.92854 2.92621 0.001318 0.001318 0.009034 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86798592 stress="-0.65991 2.8937 0.02853 2.8937 -0.65991 0.02853 0.02853 0.02853 1.3097" pbc="T T T" -In 10.38459 10.38459 10.43537 -0.008646 -0.008646 -0.054541 -In 10.34192 7.21948 7.17762 0.010653 -0.01102 0.005893 -In 7.21948 10.34192 7.17762 -0.01102 0.010653 0.005893 -In 7.1803 7.1803 10.43381 0.007486 0.007486 -0.048173 -In 1.44529 10.25913 7.34204 0.009492 -0.001192 0.002159 -In 1.46544 7.33888 10.24905 0.006367 -0.017865 -0.000259 -In 10.25913 1.44529 7.34204 -0.001192 0.009492 0.002159 -In 10.24985 7.31211 1.51039 0.005328 0.001413 0.013289 -In 7.33888 1.46544 10.24905 -0.017865 0.006367 -0.000259 -In 7.31211 10.24985 1.51039 0.001413 0.005328 0.013289 -In 10.25 10.25 4.39512 0.004267 0.004267 0.008118 -In 10.22767 4.3868 10.25272 0.014794 -0.000389 -0.008089 -In 4.3868 10.22767 10.25272 -0.000389 0.014794 -0.008089 -In 7.31265 7.31265 4.39574 -0.003292 -0.003292 0.014106 -In 7.30375 4.40446 7.34105 0.004026 0.003608 0.006855 -In 4.40446 7.30375 7.34105 0.003608 0.004026 0.006855 -In 1.52457 1.52457 10.2577 -0.009814 -0.009814 -0.016138 -In 1.48394 10.26751 1.48454 -0.002955 -0.015381 0.000319 -In 10.26751 1.48394 1.48454 -0.015381 -0.002955 0.000319 -In 1.50555 7.30891 4.35903 0.005825 0.017579 0.000988 -In 1.4555 4.4008 7.30993 0.014044 -0.014811 0.021239 -In 7.30891 1.50555 4.35903 0.017579 0.005825 0.000988 -In 4.4008 1.4555 7.30993 -0.014811 0.014044 0.021239 -In 7.29691 4.37507 1.48468 0.014284 -0.004424 -0.000645 -In 4.37507 7.29691 1.48468 -0.004424 0.014284 -0.000645 -In 10.2567 4.35127 4.36291 -0.008267 -0.009106 0.007971 -In 4.35127 10.2567 4.36291 -0.009106 -0.008267 0.007971 -In 4.34273 4.34273 10.26646 0.003877 0.003877 -0.008656 -In 1.4739 1.4739 4.40202 0.000664 0.000664 0.01274 -In 1.46441 4.39182 1.46827 -0.004336 0.011929 0.008372 -In 4.39182 1.46441 1.46827 0.011929 -0.004336 0.008372 -In 4.38188 4.38188 4.40435 0.000247 0.000247 0.008668 -P 9.54557 9.54557 8.27271 0.077707 0.077707 0.032348 -P 8.01884 8.01884 8.2734 -0.064604 -0.064604 0.022212 -P 0.08178 0.08178 8.82829 -0.015767 -0.015767 0.002939 -P 0.03225 8.76584 0.06921 -0.001112 -0.012937 -0.007728 -P 8.76584 0.03225 0.06921 -0.012937 -0.001112 -0.007728 -P 0.06326 8.78295 5.79565 0.004726 -0.009702 0.001212 -P 11.70331 5.85853 8.80315 0.00164 0.000278 0.006215 -P 8.78295 0.06326 5.79565 -0.009702 0.004726 0.001212 -P 8.79785 5.82397 0.06718 0.015376 -0.0016 -0.007103 -P 5.85853 11.70331 8.80315 0.000278 0.00164 0.006215 -P 5.82397 8.79785 0.06718 -0.0016 0.015376 -0.007103 -P 8.77813 5.79035 5.79727 0.014307 0.001279 -0.006331 -P 5.79035 8.77813 5.79727 0.001279 0.014307 -0.006331 -P 5.77821 5.77821 8.82284 0.007014 0.007014 0.01598 -P 2.92778 8.78291 8.77703 -0.005478 0.001709 0.016878 -P 8.78291 2.92778 8.77703 0.001709 -0.005478 0.016878 -P 8.78105 8.78105 2.94942 0.001016 0.001016 -0.001258 -P 2.93952 0.00911 0.00271 -0.004481 -0.008266 -0.011788 -P 0.00911 2.93952 0.00271 -0.008266 -0.004481 -0.011788 -P 0.01172 0.01172 2.94111 -0.007653 -0.007653 -0.007058 -P 2.91801 11.70652 5.86244 0.020973 -0.017175 -0.00934 -P 11.70652 2.91801 5.86244 -0.017175 0.020973 -0.00934 -P 2.91302 5.85395 0.00414 0.021874 -0.014536 -0.017069 -P 0.01576 5.84003 2.93838 -0.005094 0.005077 0.019907 -P 5.85395 2.91302 0.00414 -0.014536 0.021874 -0.017069 -P 5.84003 0.01576 2.93838 0.005077 -0.005094 0.019907 -P 2.93427 5.85873 5.85998 -0.012472 0.004573 -0.007514 -P 5.85873 2.93427 5.85998 0.004573 -0.012472 -0.007514 -P 5.84392 5.84392 2.94208 0.004456 0.004456 -0.00826 -P 2.93576 2.93576 8.75021 -0.01556 -0.01556 0.00334 -P 2.93108 8.78294 2.90777 -0.01307 0.002704 -0.029193 -P 8.78294 2.93108 2.90777 0.002704 -0.01307 -0.029193 -P 2.92844 2.92844 2.92649 0.000415 0.000415 0.011157 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86959294 stress="-0.78392 2.7886 0.00096 2.7886 -0.78392 0.00096 0.00096 0.00096 1.47848" pbc="T T T" -In 10.3836 10.3836 10.43186 -0.000373 -0.000373 0.012968 -In 10.34106 7.22 7.18075 0.009746 -0.002487 -0.000151 -In 7.22 10.34106 7.18075 -0.002487 0.009746 -0.000151 -In 7.18164 7.18164 10.43015 -0.000341 -0.000341 0.018776 -In 1.44697 10.25871 7.34304 0.002329 0.000834 -0.007237 -In 1.46585 7.33735 10.24852 0.006947 -0.017301 0.011911 -In 10.25871 1.44697 7.34304 0.000834 0.002329 -0.007237 -In 10.25013 7.31246 1.51054 0.006722 -0.002179 0.012966 -In 7.33735 1.46585 10.24852 -0.017301 0.006947 0.011911 -In 7.31246 10.25013 1.51054 -0.002179 0.006722 0.012966 -In 10.25041 10.25041 4.3956 0.003083 0.003083 0.014904 -In 10.2289 4.38662 10.25121 0.013606 0.001232 0.005515 -In 4.38662 10.2289 10.25121 0.001232 0.013606 0.005515 -In 7.31248 7.31248 4.39704 -0.002707 -0.002707 0.011137 -In 7.3046 4.40464 7.34217 0.002113 -0.003004 -0.000811 -In 4.40464 7.3046 7.34217 -0.003004 0.002113 -0.000811 -In 1.52218 1.52218 10.25574 -0.012042 -0.012042 0.008437 -In 1.48222 10.2668 1.48248 -0.00912 -0.00562 -0.00561 -In 10.2668 1.48222 1.48248 -0.00562 -0.00912 -0.00561 -In 1.50676 7.31133 4.35948 -0.003858 0.00504 0.001342 -In 1.45707 4.39954 7.31247 -0.002189 -0.003801 0.001469 -In 7.31133 1.50676 4.35948 0.00504 -0.003858 0.001342 -In 4.39954 1.45707 7.31247 -0.003801 -0.002189 0.001469 -In 7.29896 4.3757 1.48371 -0.000622 0.002808 -0.012862 -In 4.3757 7.29896 1.48371 0.002808 -0.000622 -0.012862 -In 10.25431 4.35054 4.36331 0.003201 -0.01096 0.002721 -In 4.35054 10.25431 4.36331 -0.01096 0.003201 0.002721 -In 4.3441 4.3441 10.26318 -0.015326 -0.015326 -0.000524 -In 1.47402 1.47402 4.40298 -0.002263 -0.002263 0.013535 -In 1.46388 4.39135 1.46927 -0.003359 0.02049 0.001505 -In 4.39135 1.46388 1.46927 0.02049 -0.003359 0.001505 -In 4.3814 4.3814 4.40523 0.006034 0.006034 0.006698 -P 9.54974 9.54974 8.27417 -0.016971 -0.016971 -0.029965 -P 8.01622 8.01622 8.27406 0.024887 0.024887 -0.030855 -P 0.0799 0.0799 8.82745 -0.004921 -0.004921 -0.007536 -P 0.03086 8.76521 0.06631 0.003704 -0.010942 0.001946 -P 8.76521 0.03086 0.06631 -0.010942 0.003704 0.001946 -P 0.06314 8.78258 5.79769 0.003749 -0.004642 -0.002143 -P 11.703 5.85893 8.80344 0.01285 -0.008691 0.000622 -P 8.78258 0.06314 5.79769 -0.004642 0.003749 -0.002143 -P 8.7995 5.82518 0.06438 0.004707 -0.003198 0.002737 -P 5.85893 11.703 8.80344 -0.008691 0.01285 0.000622 -P 5.82518 8.7995 0.06438 -0.003198 0.004707 0.002737 -P 8.77952 5.79056 5.79866 -6.6e-5 0.00282 -0.006537 -P 5.79056 8.77952 5.79866 0.00282 -6.6e-5 -0.006537 -P 5.77904 5.77904 8.82354 0.007911 0.007911 -0.007032 -P 2.92734 8.78342 8.77907 0.000233 -0.007384 0.004838 -P 8.78342 2.92734 8.77907 -0.007384 0.000233 0.004838 -P 8.78132 8.78132 2.9499 -0.002049 -0.002049 0.000721 -P 2.93922 0.00892 0.00165 -0.007038 -0.004225 -0.005509 -P 0.00892 2.93922 0.00165 -0.004225 -0.007038 -0.005509 -P 0.01181 0.01181 2.94151 -0.007137 -0.007137 -0.014592 -P 2.91858 11.70601 5.86273 0.022401 -0.012904 -0.005529 -P 11.70601 2.91858 5.86273 -0.012904 0.022401 -0.005529 -P 2.91471 5.85217 0.00219 0.011103 -0.004437 0.003334 -P 0.01503 5.84027 2.94071 0.001744 0.006297 0.009723 -P 5.85217 2.91471 0.00219 -0.004437 0.011103 0.003334 -P 5.84027 0.01503 2.94071 0.006297 0.001744 0.009723 -P 2.93392 5.85872 5.86027 -0.00828 0.008427 0.001232 -P 5.85872 2.93392 5.86027 0.008427 -0.00828 0.001232 -P 5.84378 5.84378 2.94237 0.00655 0.00655 -0.013446 -P 2.93315 2.93315 8.75151 0.005735 0.005735 0.007383 -P 2.92983 8.7837 2.90473 -0.006187 0.000752 -0.014394 -P 8.7837 2.92983 2.90473 0.000752 -0.006187 -0.014394 -P 2.92837 2.92837 2.92754 -0.001431 -0.001431 0.007236 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86959337 stress="-0.78258 2.78994 0.00135 2.78994 -0.78258 0.00135 0.00135 0.00135 1.47574" pbc="T T T" -In 10.38362 10.38362 10.43191 -0.000466 -0.000466 0.012064 -In 10.34108 7.21999 7.1807 0.009795 -0.002631 -0.000156 -In 7.21999 10.34108 7.1807 -0.002631 0.009795 -0.000156 -In 7.18162 7.18162 10.43021 -0.000265 -0.000265 0.017884 -In 1.44694 10.25871 7.34302 0.002368 0.000821 -0.007134 -In 1.46584 7.33737 10.24853 0.006927 -0.017249 0.01175 -In 10.25871 1.44694 7.34302 0.000821 0.002368 -0.007134 -In 10.25013 7.31245 1.51053 0.006686 -0.002142 0.012972 -In 7.33737 1.46584 10.24853 -0.017249 0.006927 0.01175 -In 7.31245 10.25013 1.51053 -0.002142 0.006686 0.012972 -In 10.2504 10.2504 4.39559 0.003086 0.003086 0.014795 -In 10.22888 4.38662 10.25123 0.013577 0.001215 0.005372 -In 4.38662 10.22888 10.25123 0.001215 0.013577 0.005372 -In 7.31248 7.31248 4.39702 -0.002703 -0.002703 0.011141 -In 7.30458 4.40463 7.34215 0.002117 -0.002915 -0.000725 -In 4.40463 7.30458 7.34215 -0.002915 0.002117 -0.000725 -In 1.52221 1.52221 10.25577 -0.011938 -0.011938 0.008132 -In 1.48224 10.26681 1.48251 -0.008977 -0.00574 -0.005458 -In 10.26681 1.48224 1.48251 -0.00574 -0.008977 -0.005458 -In 1.50674 7.31129 4.35947 -0.003756 0.00514 0.001326 -In 1.45705 4.39956 7.31243 -0.001994 -0.003922 0.001692 -In 7.31129 1.50674 4.35947 0.00514 -0.003756 0.001326 -In 4.39956 1.45705 7.31243 -0.003922 -0.001994 0.001692 -In 7.29893 4.37569 1.48373 -0.000471 0.002684 -0.012652 -In 4.37569 7.29893 1.48373 0.002684 -0.000471 -0.012652 -In 10.25434 4.35055 4.3633 0.003116 -0.010905 0.002789 -In 4.35055 10.25434 4.3633 -0.010905 0.003116 0.002789 -In 4.34408 4.34408 10.26323 -0.015083 -0.015083 -0.000556 -In 1.47402 1.47402 4.40297 -0.002222 -0.002222 0.013482 -In 1.46388 4.39136 1.46926 -0.003348 0.020379 0.001571 -In 4.39136 1.46388 1.46926 0.020379 -0.003348 0.001571 -In 4.38141 4.38141 4.40522 0.005966 0.005966 0.006683 -P 9.54968 9.54968 8.27415 -0.015594 -0.015594 -0.029042 -P 8.01626 8.01626 8.27405 0.023592 0.023592 -0.030074 -P 0.07993 0.07993 8.82746 -0.005086 -0.005086 -0.007394 -P 0.03088 8.76522 0.06635 0.003632 -0.010973 0.001793 -P 8.76522 0.03088 0.06635 -0.010973 0.003632 0.001793 -P 0.06314 8.78259 5.79766 0.00376 -0.004718 -0.002088 -P 11.703 5.85892 8.80343 0.012687 -0.008556 0.000695 -P 8.78259 0.06314 5.79766 -0.004718 0.00376 -0.002088 -P 8.79948 5.82516 0.06443 0.004867 -0.003171 0.002586 -P 5.85892 11.703 8.80343 -0.008556 0.012687 0.000695 -P 5.82516 8.79948 0.06443 -0.003171 0.004867 0.002586 -P 8.7795 5.79055 5.79864 0.00015 0.002803 -0.006532 -P 5.79055 8.7795 5.79864 0.002803 0.00015 -0.006532 -P 5.77903 5.77903 8.82353 0.007898 0.007898 -0.006698 -P 2.92735 8.78341 8.77904 0.000147 -0.007253 0.005022 -P 8.78341 2.92735 8.77904 -0.007253 0.000147 0.005022 -P 8.78132 8.78132 2.94989 -0.002003 -0.002003 0.000696 -P 2.93923 0.00893 0.00167 -0.006996 -0.004281 -0.005602 -P 0.00893 2.93923 0.00167 -0.004281 -0.006996 -0.005602 -P 0.01181 0.01181 2.9415 -0.007139 -0.007139 -0.014479 -P 2.91857 11.70601 5.86272 0.02239 -0.012964 -0.005584 -P 11.70601 2.91857 5.86272 -0.012964 0.02239 -0.005584 -P 2.91468 5.8522 0.00222 0.011261 -0.00459 0.003044 -P 0.01504 5.84026 2.94068 0.001643 0.006285 0.00988 -P 5.8522 2.91468 0.00222 -0.00459 0.011261 0.003044 -P 5.84026 0.01504 2.94068 0.006285 0.001643 0.00988 -P 2.93392 5.85872 5.86026 -0.008344 0.008374 0.001107 -P 5.85872 2.93392 5.86026 0.008374 -0.008344 0.001107 -P 5.84378 5.84378 2.94237 0.006517 0.006517 -0.013369 -P 2.93319 2.93319 8.75149 0.005421 0.005421 0.007344 -P 2.92985 8.78369 2.90477 -0.006291 0.000787 -0.01462 -P 8.78369 2.92985 2.90477 0.000787 -0.006291 -0.01462 -P 2.92837 2.92837 2.92753 -0.001403 -0.001403 0.007293 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3206748 stress="2.42788 9.32538 6.34074 9.32538 2.42788 6.34074 6.34074 6.34074 -0.92353" pbc="T T T" -In 10.68607 10.68607 10.41109 0.060963 0.060963 0.023631 -In 10.25997 7.24377 7.24913 -0.048125 -0.0131 -0.059869 -In 7.24377 10.25997 7.24913 -0.0131 -0.048125 -0.059869 -In 6.99695 6.99695 10.26474 0.02122 0.02122 -0.01388 -In 1.52728 10.24352 7.28389 -0.042456 0.011094 -0.018159 -In 1.4832 7.36998 10.25658 -0.028352 -0.02386 0.017126 -In 10.24352 1.52728 7.28389 0.011094 -0.042456 -0.018159 -In 10.20407 7.40606 1.32586 0.040542 -0.043815 0.003229 -In 7.36998 1.4832 10.25658 -0.02386 -0.028352 0.017126 -In 7.40606 10.20407 1.32586 -0.043815 0.040542 0.003229 -In 10.24724 10.24724 4.38382 0.038286 0.038286 -0.066531 -In 10.22346 4.38057 10.23579 0.200825 0.182542 0.205101 -In 4.38057 10.22346 10.23579 0.182542 0.200825 0.205101 -In 7.30833 7.30833 4.37061 0.086052 0.086052 -0.072819 -In 7.30113 4.34521 7.28124 0.150777 0.293385 0.158142 -In 4.34521 7.30113 7.28124 0.293385 0.150777 0.158142 -In 1.57639 1.57639 10.26639 -0.108183 -0.108183 -0.007385 -In 1.59885 10.29609 1.5808 -0.041163 -0.003565 -0.070283 -In 10.29609 1.59885 1.5808 -0.003565 -0.041163 -0.070283 -In 1.45969 7.32576 4.38983 -0.206308 -0.155173 -0.146227 -In 1.45597 4.41706 7.33274 -0.081018 0.094211 -0.112265 -In 7.32576 1.45969 4.38983 -0.155173 -0.206308 -0.146227 -In 4.41706 1.45597 7.33274 0.094211 -0.081018 -0.112265 -In 7.30921 4.34518 1.48178 -0.009415 0.261794 -0.029427 -In 4.34518 7.30921 1.48178 0.261794 -0.009415 -0.029427 -In 10.24127 4.36666 4.35401 0.517779 0.79058 0.189411 -In 4.36666 10.24127 4.35401 0.79058 0.517779 0.189411 -In 4.26265 4.26265 10.25884 0.906501 0.906501 0.94381 -In 1.47208 1.47208 4.37096 0.225664 0.225664 0.287802 -In 1.45341 4.41662 1.45601 0.216804 0.21623 0.262488 -In 4.41662 1.45341 1.45601 0.21623 0.216804 0.262488 -In 4.3846 4.3846 4.36579 0.138927 0.138927 0.293095 -P 8.98976 8.98976 10.37553 -0.101828 -0.101828 -0.043994 -P 8.31796 8.31796 8.47758 0.044953 0.044953 0.068931 -P 0.19155 0.19155 8.66359 -0.033859 -0.033859 0.036223 -P 0.17269 8.88628 0.09245 -0.01928 0.016076 -0.01179 -P 8.88628 0.17269 0.09245 0.016076 -0.01928 -0.01179 -P 0.00037 8.79643 5.86617 0.00949 -0.005394 0.004642 -P 11.70565 5.88286 8.81448 0.037458 -0.008097 0.011727 -P 8.79643 0.00037 5.86617 -0.005394 0.00949 0.004642 -P 8.72946 5.80278 11.69461 0.018464 0.031875 0.017201 -P 5.88286 11.70565 8.81448 -0.008097 0.037458 0.011727 -P 5.80278 8.72946 11.69461 0.031875 0.018464 0.017201 -P 8.76218 5.80216 5.804 0.038866 0.075458 0.064084 -P 5.80216 8.76218 5.804 0.075458 0.038866 0.064084 -P 5.642 5.642 8.69033 0.126974 0.126974 0.006079 -P 2.95902 8.79501 8.77425 -0.213967 -0.125753 -0.165764 -P 8.79501 2.95902 8.77425 -0.125753 -0.213967 -0.165764 -P 8.79189 8.79189 2.89655 -0.061434 -0.061434 0.116927 -P 2.97097 0.03602 0.01209 -0.150147 -0.181866 -0.201417 -P 0.03602 2.97097 0.01209 -0.181866 -0.150147 -0.201417 -P 0.04 0.04 2.96007 -0.260773 -0.260773 -0.132023 -P 2.95885 0.01557 5.81843 0.016745 0.112454 0.151131 -P 0.01557 2.95885 5.81843 0.112454 0.016745 0.151131 -P 2.93207 5.86995 11.70194 -0.143272 -0.189086 -0.068377 -P 11.66565 5.91029 2.8478 0.004053 -0.017593 0.282029 -P 5.86995 2.93207 11.70194 -0.189086 -0.143272 -0.068377 -P 5.91029 11.66565 2.8478 -0.017593 0.004053 0.282029 -P 2.92276 5.86302 5.85296 -0.261153 -0.264703 -0.313658 -P 5.86302 2.92276 5.85296 -0.264703 -0.261153 -0.313658 -P 5.84671 5.84671 2.9163 -0.016743 -0.016743 -0.054921 -P 2.99037 2.99037 8.75324 -1.005922 -1.005922 -0.780164 -P 3.00329 8.77606 2.99676 -0.64077 -0.331854 -0.286075 -P 8.77606 3.00329 2.99676 -0.331854 -0.64077 -0.286075 -P 2.94382 2.94382 2.93528 -0.149015 -0.149015 -0.37078 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65481696 stress="1.7214 6.80183 2.35648 6.80183 1.7214 2.35648 2.35648 2.35648 -1.785" pbc="T T T" -In 10.67841 10.67841 10.41985 0.007798 0.007798 0.004868 -In 10.25949 7.25592 7.24985 0.013856 0.000721 -0.00438 -In 7.25592 10.25949 7.24985 0.000721 0.013856 -0.00438 -In 7.02064 7.02064 10.27151 -0.00591 -0.00591 0.017076 -In 1.51849 10.24115 7.27225 0.016889 0.000656 -0.011848 -In 1.47523 7.36689 10.25425 0.018625 -0.007967 0.001773 -In 10.24115 1.51849 7.27225 0.000656 0.016889 -0.011848 -In 10.20728 7.40814 1.33352 -0.004449 0.000115 -0.014712 -In 7.36689 1.47523 10.25425 -0.007967 0.018625 0.001773 -In 7.40814 10.20728 1.33352 0.000115 -0.004449 -0.014712 -In 10.24845 10.24845 4.37647 0.01844 0.01844 -0.016723 -In 10.24093 4.39513 10.24689 0.002781 -0.001369 0.000177 -In 4.39513 10.24093 10.24689 -0.001369 0.002781 0.000177 -In 7.31835 7.31835 4.3541 -0.004568 -0.004568 -0.010163 -In 7.31208 4.35863 7.2755 -0.000676 0.010221 0.003364 -In 4.35863 7.31208 7.2755 0.010221 -0.000676 0.003364 -In 1.53568 1.53568 10.27554 -0.025747 -0.025747 0.003055 -In 1.58202 10.29461 1.5674 -0.004092 0.008764 0.014143 -In 10.29461 1.58202 1.5674 0.008764 -0.004092 0.014143 -In 1.4225 7.31669 4.37527 -0.001428 0.002725 -0.006241 -In 1.45098 4.42471 7.32765 -0.001665 -0.009701 0.003073 -In 7.31669 1.4225 4.37527 0.002725 -0.001428 -0.006241 -In 4.42471 1.45098 7.32765 -0.009701 -0.001665 0.003073 -In 7.31918 4.35995 1.48556 -0.002761 -0.007956 0.000918 -In 4.35995 7.31918 1.48556 -0.007956 -0.002761 0.000918 -In 10.2658 4.43645 4.35779 0.000165 0.008248 0.003934 -In 4.43645 10.2658 4.35779 0.008248 0.000165 0.003934 -In 4.31051 4.31051 10.28406 0.002745 0.002745 -0.025657 -In 1.49342 1.49342 4.40549 -0.001436 -0.001436 0.029386 -In 1.46144 4.43077 1.48368 0.018318 -0.000437 -0.012088 -In 4.43077 1.46144 1.48368 -0.000437 0.018318 -0.012088 -In 4.38611 4.38611 4.38658 0.010378 0.010378 0.011733 -P 8.98154 8.98154 10.38283 -0.021378 -0.021378 -0.010653 -P 8.3304 8.3304 8.47568 0.002184 0.002184 0.024919 -P 0.16418 0.16418 8.6577 -0.013611 -0.013611 -0.015226 -P 0.16073 8.87925 0.08661 0.018398 -0.002781 0.003394 -P 8.87925 0.16073 0.08661 -0.002781 0.018398 0.003394 -P -0.00702 8.79485 5.86042 0.00256 0.00815 -0.007664 -P -0.0023 5.88944 8.80857 0.007773 -0.007521 0.000752 -P 8.79485 -0.00702 5.86042 0.00815 0.00256 -0.007664 -P 8.73965 5.81297 11.69982 -0.0075 -0.026797 0.012282 -P 5.88944 -0.0023 8.80857 -0.007521 0.007773 0.000752 -P 5.81297 8.73965 11.69982 -0.026797 -0.0075 0.012282 -P 8.76346 5.82955 5.80845 -0.007759 0.004731 0.009704 -P 5.82955 8.76346 5.80845 0.004731 -0.007759 0.009704 -P 5.67196 5.67196 8.68933 0.001332 0.001332 -0.012918 -P 2.94344 8.79101 8.76433 0.006997 -0.010231 -0.007296 -P 8.79101 2.94344 8.76433 -0.010231 0.006997 -0.007296 -P 8.78985 8.78985 2.90315 0.001307 0.001307 0.00686 -P 2.96476 0.02466 0.00964 -0.016732 -0.016808 -0.005494 -P 0.02466 2.96476 0.00964 -0.016808 -0.016732 -0.005494 -P 0.02937 0.02937 2.96168 0.00905 0.00905 0.001238 -P 2.97564 0.01123 5.82937 0.010072 0.006435 0.003135 -P 0.01123 2.97564 5.82937 0.006435 0.010072 0.003135 -P 2.91442 5.86407 11.70683 0.01866 0.007538 -0.002032 -P 11.66149 5.91932 2.85783 -0.000217 -0.006278 0.007657 -P 5.86407 2.91442 11.70683 0.007538 0.01866 -0.002032 -P 5.91932 11.66149 2.85783 -0.006278 -0.000217 0.007657 -P 2.89486 5.85256 5.82193 -0.00508 -0.007127 0.000864 -P 5.85256 2.89486 5.82193 -0.007127 -0.00508 0.000864 -P 5.84508 5.84508 2.92046 -0.003709 -0.003709 -0.025527 -P 2.92359 2.92359 8.73824 -0.001594 -0.001594 0.035374 -P 2.95737 8.77016 2.99466 -0.002902 -0.001164 -0.004851 -P 8.77016 2.95737 2.99466 -0.001164 -0.002902 -0.004851 -P 2.93667 2.93667 2.90913 -0.007282 -0.007282 0.005234 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65577665 stress="1.68571 6.68906 2.13458 6.68906 1.68571 2.13458 2.13458 2.13458 -1.75905" pbc="T T T" -In 10.67868 10.67868 10.42072 -0.024486 -0.024486 0.02174 -In 10.25997 7.25725 7.2495 0.021133 -0.00239 0.003548 -In 7.25725 10.25997 7.2495 -0.00239 0.021133 0.003548 -In 7.02216 7.02216 10.27413 -0.017002 -0.017002 0.004152 -In 1.51997 10.24003 7.27031 0.009348 0.008208 -0.006805 -In 1.47682 7.36605 10.25405 0.009463 -0.005644 0.002259 -In 10.24003 1.51997 7.27031 0.008208 0.009348 -0.006805 -In 10.20657 7.40901 1.33289 -0.001312 -0.006108 -0.011674 -In 7.36605 1.47682 10.25405 -0.005644 0.009463 0.002259 -In 7.40901 10.20657 1.33289 -0.006108 -0.001312 -0.011674 -In 10.25011 10.25011 4.37445 0.009623 0.009623 -0.008088 -In 10.24175 4.3953 10.247 -0.006629 -0.004872 -0.007311 -In 4.3953 10.24175 10.247 -0.004872 -0.006629 -0.007311 -In 7.31833 7.31833 4.35263 -0.008199 -0.008199 -0.011432 -In 7.31325 4.35899 7.2744 -0.018638 0.003959 0.000848 -In 4.35899 7.31325 7.2744 0.003959 -0.018638 0.000848 -In 1.53149 1.53149 10.27675 -0.023877 -0.023877 -0.005914 -In 1.58064 10.29394 1.56878 -0.001625 0.0209 0.002687 -In 10.29394 1.58064 1.56878 0.0209 -0.001625 0.002687 -In 1.42213 7.31904 4.37357 -0.014356 -0.020335 0.008747 -In 1.45196 4.42364 7.32873 -0.004225 -0.008673 0.004154 -In 7.31904 1.42213 4.37357 -0.020335 -0.014356 0.008747 -In 4.42364 1.45196 7.32873 -0.008673 -0.004225 0.004154 -In 7.32086 4.35845 1.48691 -0.013704 -0.004867 -0.00489 -In 4.35845 7.32086 1.48691 -0.004867 -0.013704 -0.00489 -In 10.26493 4.43935 4.35859 -0.009036 -0.010972 -0.006047 -In 4.43935 10.26493 4.35859 -0.010972 -0.009036 -0.006047 -In 4.31223 4.31223 10.28241 -0.01262 -0.01262 -0.030934 -In 1.49421 1.49421 4.40966 -0.006888 -0.006888 0.011927 -In 1.46364 4.43135 1.48307 -0.006021 -0.010179 -0.010235 -In 4.43135 1.46364 1.48307 -0.010179 -0.006021 -0.010235 -In 4.38683 4.38683 4.38805 0.000865 0.000865 -0.003851 -P 8.97942 8.97942 10.38399 0.010715 0.010715 -0.0048 -P 8.33203 8.33203 8.47491 -0.012891 -0.012891 0.027684 -P 0.16057 0.16057 8.65616 0.003232 0.003232 -0.029992 -P 0.16108 8.87891 0.08705 0.018364 -0.005161 -0.007422 -P 8.87891 0.16108 0.08705 -0.005161 0.018364 -0.007422 -P -0.00842 8.7958 5.8599 0.016159 0.005345 -0.014472 -P -0.00223 5.889 8.8081 0.009804 0.000263 0.001869 -P 8.7958 -0.00842 5.8599 0.005345 0.016159 -0.014472 -P 8.74022 5.81111 11.70161 -0.00843 -0.020053 0.004068 -P 5.889 -0.00223 8.8081 0.000263 0.009804 0.001869 -P 5.81111 8.74022 11.70161 -0.020053 -0.00843 0.004068 -P 8.76351 5.83153 5.80955 -0.013003 0.00202 -8.1e-5 -P 5.83153 8.76351 5.80955 0.00202 -0.013003 -8.1e-5 -P 5.67287 5.67287 8.68854 0.015281 0.015281 -0.009733 -P 2.9437 8.7905 8.76326 0.010992 -0.004223 0.001981 -P 8.7905 2.9437 8.76326 -0.004223 0.010992 0.001981 -P 8.79058 8.79058 2.90331 -0.000834 -0.000834 0.004975 -P 2.96371 0.02263 0.00907 -0.010764 -0.001962 0.01396 -P 0.02263 2.96371 0.00907 -0.001962 -0.010764 0.01396 -P 0.03031 0.03031 2.96286 0.017901 0.017901 0.000636 -P 2.9777 0.01101 5.82878 0.005748 0.001255 0.010915 -P 0.01101 2.9777 5.82878 0.001255 0.005748 0.010915 -P 2.91618 5.8641 11.70672 0.015999 0.010314 -0.003413 -P 11.65962 5.91927 2.85776 0.01984 -0.002272 -0.004374 -P 5.8641 2.91618 11.70672 0.010314 0.015999 -0.003413 -P 5.91927 11.65962 2.85776 -0.002272 0.01984 -0.004374 -P 2.89338 5.85145 5.82127 0.000909 0.014206 0.005071 -P 5.85145 2.89338 5.82127 0.014206 0.000909 0.005071 -P 5.84429 5.84429 2.91851 0.002783 0.002783 -0.011867 -P 2.92074 2.92074 8.74081 0.010852 0.010852 0.041222 -P 2.95525 8.77014 2.99405 0.024762 0.015427 0.015211 -P 8.77014 2.95525 2.99405 0.015427 0.024762 0.015211 -P 2.93536 2.93536 2.91018 0.006582 0.006582 0.007088 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65711035 stress="1.69508 6.75003 2.21179 6.75003 1.69508 2.2118 2.21179 2.2118 -1.75225" pbc="T T T" -In 10.67721 10.67721 10.42261 -0.000238 -0.000238 -0.000442 -In 10.26162 7.25778 7.24955 0.008615 0.001088 0.003003 -In 7.25778 10.26162 7.24955 0.001088 0.008615 0.003003 -In 7.02181 7.02181 10.27576 -0.013265 -0.013265 0.010231 -In 1.52136 10.24 7.26886 0.007136 0.001528 0.000244 -In 1.47826 7.36526 10.25409 0.007567 -0.002366 -0.001068 -In 10.24 1.52136 7.26886 0.001528 0.007136 0.000244 -In 10.20612 7.40905 1.33179 0.000115 -0.006257 -0.00749 -In 7.36526 1.47826 10.25409 -0.002366 0.007567 -0.001068 -In 7.40905 10.20612 1.33179 -0.006257 0.000115 -0.00749 -In 10.25159 10.25159 4.37288 0.002539 0.002539 -0.00444 -In 10.24173 4.39507 10.24657 -0.00516 -0.005748 -0.004956 -In 4.39507 10.24173 10.24657 -0.005748 -0.00516 -0.004956 -In 7.31778 7.31778 4.35111 -0.005811 -0.005811 -0.008176 -In 7.31262 4.35944 7.2739 -0.013842 0.000862 -0.001282 -In 4.35944 7.31262 7.2739 0.000862 -0.013842 -0.001282 -In 1.52776 1.52776 10.27698 -0.017668 -0.017668 -0.006255 -In 1.57982 10.29498 1.56967 0.004503 0.00778 0.003324 -In 10.29498 1.57982 1.56967 0.00778 0.004503 0.003324 -In 1.421 7.3189 4.37327 -0.005021 -0.017248 0.00502 -In 1.45219 4.42253 7.32956 0.006001 -0.005115 0.006936 -In 7.3189 1.421 4.37327 -0.017248 -0.005021 0.00502 -In 4.42253 1.45219 7.32956 -0.005115 0.006001 0.006936 -In 7.32081 4.35736 1.48729 -0.009341 -0.004586 0.001772 -In 4.35736 7.32081 1.48729 -0.004586 -0.009341 0.001772 -In 10.26389 4.44012 4.35861 -0.002448 -0.00229 -0.001457 -In 4.44012 10.26389 4.35861 -0.00229 -0.002448 -0.001457 -In 4.31229 4.31229 10.27952 0.00117 0.00117 -0.012651 -In 1.49415 1.49415 4.41259 0.001322 0.001322 0.004194 -In 1.46437 4.43097 1.48209 -0.005952 -0.010261 -0.008445 -In 4.43097 1.46437 1.48209 -0.010261 -0.005952 -0.008445 -In 4.38726 4.38726 4.38856 -0.000635 -0.000635 -0.006421 -P 8.97903 8.97903 10.38427 0.002092 0.002092 0.009986 -P 8.33203 8.33203 8.47634 -0.013469 -0.013469 0.006758 -P 0.15893 0.15893 8.65339 -0.006415 -0.006415 -0.007363 -P 0.16247 8.8784 0.08679 0.015505 -0.004726 -0.00123 -P 8.8784 0.16247 0.08679 -0.004726 0.015505 -0.00123 -P -0.00807 8.79664 5.85868 0.014726 0.004951 -0.00979 -P -0.00155 5.8888 8.80798 0.008933 0.000889 0.006869 -P 8.79664 -0.00807 5.85868 0.004951 0.014726 -0.00979 -P 8.73995 5.80883 11.70279 -0.006475 -0.007169 -0.00456 -P 5.8888 -0.00155 8.80798 0.000889 0.008933 0.006869 -P 5.80883 8.73995 11.70279 -0.007169 -0.006475 -0.00456 -P 8.76268 5.83268 5.81011 -0.004692 0.001507 -0.002715 -P 5.83268 8.76268 5.81011 0.001507 -0.004692 -0.002715 -P 5.67434 5.67434 8.68749 0.00653 0.00653 -0.001945 -P 2.94456 8.78996 8.76285 0.005922 -0.001521 -0.001048 -P 8.78996 2.94456 8.76285 -0.001521 0.005922 -0.001048 -P 8.79089 8.79089 2.90373 0.000486 0.000486 -0.003875 -P 2.96246 0.02146 0.00969 -0.002013 0.005726 0.006818 -P 0.02146 2.96246 0.00969 0.005726 -0.002013 0.006818 -P 0.03197 0.03197 2.9635 0.013261 0.013261 0.00242 -P 2.97914 0.01098 5.8292 0.004081 -0.000544 0.006019 -P 0.01098 2.97914 5.8292 -0.000544 0.004081 0.006019 -P 2.91813 5.8648 11.70645 0.006251 -0.004721 -0.006127 -P 11.65997 5.91909 2.85744 0.015523 -0.004048 -0.010738 -P 5.8648 2.91813 11.70645 -0.004721 0.006251 -0.006127 -P 5.91909 11.65997 2.85744 -0.004048 0.015523 -0.010738 -P 2.89268 5.85182 5.82126 0.002613 0.00825 0.007443 -P 5.85182 2.89268 5.82126 0.00825 0.002613 0.007443 -P 5.84407 5.84407 2.91672 0.001385 0.001385 -0.000998 -P 2.91999 2.91999 8.74485 -0.00294 -0.00294 0.015488 -P 2.9558 8.77115 2.99474 0.010515 0.005957 0.012449 -P 8.77115 2.9558 2.99474 0.005957 0.010515 0.012449 -P 2.93511 2.93511 2.91119 0.006656 0.006656 0.005508 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65753153 stress="1.70462 6.80828 2.28494 6.80828 1.70462 2.28494 2.28494 2.28494 -1.74529" pbc="T T T" -In 10.6758 10.6758 10.42441 0.022819 0.022819 -0.021417 -In 10.26319 7.25829 7.2496 -0.003275 0.004364 0.002471 -In 7.25829 10.26319 7.2496 0.004364 -0.003275 0.002471 -In 7.02149 7.02149 10.27731 -0.009754 -0.009754 0.016046 -In 1.52268 10.23997 7.26748 0.004972 -0.004844 0.007005 -In 1.47964 7.36449 10.25413 0.005766 0.000772 -0.004249 -In 10.23997 1.52268 7.26748 -0.004844 0.004972 0.007005 -In 10.20569 7.40909 1.33074 0.001477 -0.006417 -0.003513 -In 7.36449 1.47964 10.25413 0.000772 0.005766 -0.004249 -In 7.40909 10.20569 1.33074 -0.006417 0.001477 -0.003513 -In 10.25301 10.25301 4.37138 -0.004235 -0.004235 -0.000961 -In 10.24171 4.39484 10.24616 -0.003778 -0.006585 -0.002711 -In 4.39484 10.24171 10.24616 -0.006585 -0.003778 -0.002711 -In 7.31725 7.31725 4.34967 -0.00352 -0.00352 -0.005041 -In 7.31201 4.35987 7.27341 -0.009259 -0.002127 -0.003333 -In 4.35987 7.31201 7.27341 -0.002127 -0.009259 -0.003333 -In 1.52419 1.52419 10.2772 -0.011692 -0.011692 -0.006534 -In 1.57904 10.29597 1.57052 0.010363 -0.004792 0.003925 -In 10.29597 1.57904 1.57052 -0.004792 0.010363 0.003925 -In 1.41991 7.31878 4.37299 0.003896 -0.014329 0.001486 -In 1.4524 4.42145 7.33036 0.015762 -0.001707 0.009632 -In 7.31878 1.41991 4.37299 -0.014329 0.003896 0.001486 -In 4.42145 1.4524 7.33036 -0.001707 0.015762 0.009632 -In 7.32077 4.35631 1.48765 -0.005176 -0.004339 0.008219 -In 4.35631 7.32077 1.48765 -0.004339 -0.005176 0.008219 -In 10.2629 4.44085 4.35862 0.003876 0.006022 0.002943 -In 4.44085 10.2629 4.35862 0.006022 0.003876 0.002943 -In 4.31234 4.31234 10.27676 0.014533 0.014533 0.004953 -In 1.4941 1.4941 4.4154 0.009135 0.009135 -0.003167 -In 1.46507 4.43061 1.48114 -0.005916 -0.010367 -0.006714 -In 4.43061 1.46507 1.48114 -0.010367 -0.005916 -0.006714 -In 4.38767 4.38767 4.38904 -0.002075 -0.002075 -0.008908 -P 8.97866 8.97866 10.38454 -0.00617 -0.00617 0.024189 -P 8.33202 8.33202 8.47771 -0.014056 -0.014056 -0.013275 -P 0.15735 0.15735 8.65074 -0.015453 -0.015453 0.014068 -P 0.1638 8.8779 0.08654 0.012763 -0.004283 0.004684 -P 8.8779 0.1638 0.08654 -0.004283 0.012763 0.004684 -P -0.00774 8.79745 5.85751 0.013355 0.004579 -0.005307 -P -0.0009 5.8886 8.80787 0.008101 0.001498 0.011646 -P 8.79745 -0.00774 5.85751 0.004579 0.013355 -0.005307 -P 8.73969 5.80665 11.70393 -0.004542 0.005196 -0.012845 -P 5.8886 -0.0009 8.80787 0.001498 0.008101 0.011646 -P 5.80665 8.73969 11.70393 0.005196 -0.004542 -0.012845 -P 8.76188 5.83379 5.81064 0.003248 0.001026 -0.00525 -P 5.83379 8.76188 5.81064 0.001026 0.003248 -0.00525 -P 5.67575 5.67575 8.68648 -0.001816 -0.001816 0.005549 -P 2.94538 8.78944 8.76245 0.001084 0.00106 -0.003938 -P 8.78944 2.94538 8.76245 0.00106 0.001084 -0.003938 -P 8.7912 8.7912 2.90412 0.001749 0.001749 -0.012326 -P 2.96126 0.02034 0.01029 0.006373 0.013113 -5.3e-5 -P 0.02034 2.96126 0.01029 0.013113 0.006373 -5.3e-5 -P 0.03356 0.03356 2.96412 0.008867 0.008867 0.00414 -P 2.98052 0.01095 5.8296 0.0025 -0.002254 0.0013 -P 0.01095 2.98052 5.8296 -0.002254 0.0025 0.0013 -P 2.92001 5.86546 11.70618 -0.003081 -0.019134 -0.008794 -P 11.6603 5.91893 2.85713 0.011395 -0.005759 -0.016817 -P 5.86546 2.92001 11.70618 -0.019134 -0.003081 -0.008794 -P 5.91893 11.6603 2.85713 -0.005759 0.011395 -0.016817 -P 2.89201 5.85217 5.82125 0.004255 0.002572 0.00971 -P 5.85217 2.89201 5.82125 0.002572 0.004255 0.00971 -P 5.84386 5.84386 2.91502 5.6e-5 5.6e-5 0.009396 -P 2.91927 2.91927 8.74871 -0.016321 -0.016321 -0.009201 -P 2.95632 8.77212 2.99541 -0.003118 -0.003114 0.00976 -P 8.77212 2.95632 2.99541 -0.003114 -0.003118 0.00976 -P 2.93488 2.93488 2.91216 0.006743 0.006743 0.00398 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65821163 stress="1.67231 6.78771 2.32433 6.78771 1.67231 2.32433 2.32433 2.32433 -1.77841" pbc="T T T" -In 10.67668 10.67668 10.42389 -0.011151 -0.011151 0.008254 -In 10.26395 7.25896 7.24982 -0.002296 0.005753 0.002498 -In 7.25896 10.26395 7.24982 0.005753 -0.002296 0.002498 -In 7.02051 7.02051 10.27957 -0.002331 -0.002331 0.006745 -In 1.52392 10.23956 7.26714 0.001476 -0.00271 0.006051 -In 1.48098 7.36406 10.25382 0.005081 0.002341 -0.000555 -In 10.23956 1.52392 7.26714 -0.00271 0.001476 0.006051 -In 10.20552 7.40861 1.32979 0.003592 -0.002979 -0.004218 -In 7.36406 1.48098 10.25382 0.002341 0.005081 -0.000555 -In 7.40861 10.20552 1.32979 -0.002979 0.003592 -0.004218 -In 10.25359 10.25359 4.37033 -0.003039 -0.003039 -0.000324 -In 10.2414 4.39418 10.24568 0.001997 -0.002644 0.000631 -In 4.39418 10.2414 10.24568 -0.002644 0.001997 0.000631 -In 7.31664 7.31664 4.34834 0.004448 0.004448 -0.000493 -In 7.31089 4.35998 7.27284 0.004021 0.002507 -0.00258 -In 4.35998 7.31089 7.27284 0.002507 0.004021 -0.00258 -In 1.52097 1.52097 10.27683 -0.003015 -0.003015 -0.002211 -In 1.57935 10.29623 1.57137 0.010722 -0.005637 0.003053 -In 10.29623 1.57935 1.57137 -0.005637 0.010722 0.003053 -In 1.41951 7.31757 4.37292 0.006805 -0.008652 -0.001301 -In 1.45378 4.42063 7.33163 0.008347 0.001997 0.006384 -In 7.31757 1.41951 4.37292 -0.008652 0.006805 -0.001301 -In 4.42063 1.45378 7.33163 0.001997 0.008347 0.006384 -In 7.32034 4.3553 1.48853 -0.001117 -0.00491 0.00261 -In 4.3553 7.32034 1.48853 -0.00491 -0.001117 0.00261 -In 10.26256 4.4418 4.35886 0.009042 0.008891 0.00038 -In 4.4418 10.26256 4.35886 0.008891 0.009042 0.00038 -In 4.31352 4.31352 10.27536 0.001973 0.001973 0.001492 -In 1.49479 1.49479 4.41696 0.010858 0.010858 -0.001551 -In 1.46505 4.42956 1.48 0.004991 -0.008002 -0.002625 -In 4.42956 1.46505 1.48 -0.008002 0.004991 -0.002625 -In 4.38777 4.38777 4.38865 7.2e-5 7.2e-5 0.001501 -P 8.97794 8.97794 10.38661 0.001053 0.001053 -1.8e-5 -P 8.33091 8.33091 8.47755 -0.005107 -0.005107 0.012479 -P 0.15512 0.15512 8.65014 -0.002796 -0.002796 -0.008431 -P 0.16566 8.87725 0.08674 0.002323 0.004045 1.9e-5 -P 8.87725 0.16566 0.08674 0.004045 0.002323 1.9e-5 -P -0.00648 8.79833 5.85634 0.003855 -0.00219 0.000205 -P 0.00015 5.88858 8.80871 0.001394 7.0e-6 0.004386 -P 8.79833 -0.00648 5.85634 -0.00219 0.003855 0.000205 -P 8.73917 5.80565 11.70365 -0.001916 0.001096 -0.005269 -P 5.88858 0.00015 8.80871 7.0e-6 0.001394 0.004386 -P 5.80565 8.73917 11.70365 0.001096 -0.001916 -0.005269 -P 8.76162 5.83458 5.81058 0.004203 0.00153 -0.002131 -P 5.83458 8.76162 5.81058 0.00153 0.004203 -0.002131 -P 5.67652 5.67652 8.68627 -0.003109 -0.003109 0.003 -P 2.94599 8.78919 8.76188 0.001128 -0.001944 -0.00428 -P 8.78919 2.94599 8.76188 -0.001944 0.001128 -0.00428 -P 8.79153 8.79153 2.90341 -0.000692 -0.000692 -0.012384 -P 2.96099 0.02065 0.01067 0.002243 0.003561 -0.008199 -P 0.02065 2.96099 0.01067 0.003561 0.002243 -0.008199 -P 0.03529 0.03529 2.96485 0.001287 0.001287 0.001171 -P 2.9816 0.01075 5.82996 0.002629 0.002735 0.002357 -P 0.01075 2.9816 5.82996 0.002735 0.002629 0.002357 -P 2.92097 5.86439 11.70532 -0.007147 -0.013511 -0.001627 -P 11.66142 5.91836 2.85561 0.001816 -0.006054 -0.01066 -P 5.86439 2.92097 11.70532 -0.013511 -0.007147 -0.001627 -P 5.91836 11.66142 2.85561 -0.006054 0.001816 -0.01066 -P 2.89191 5.8526 5.82201 0.004728 -0.009644 0.002792 -P 5.8526 2.89191 5.82201 -0.009644 0.004728 0.002792 -P 5.84373 5.84373 2.91465 -0.002104 -0.002104 0.009014 -P 2.91753 2.91753 8.75048 -0.008697 -0.008697 -0.003654 -P 2.95641 8.77249 2.9966 -0.00532 -0.009009 0.007167 -P 8.77249 2.95641 2.9966 -0.009009 -0.00532 0.007167 -P 2.93526 2.93526 2.9131 0.003179 0.003179 -0.004768 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65827273 stress="1.66173 6.7801 2.33857 6.7801 1.66173 2.33857 2.33857 2.33857 -1.78916" pbc="T T T" -In 10.67701 10.67701 10.4237 -0.023277 -0.023277 0.019005 -In 10.26423 7.25921 7.24991 -0.00149 0.006694 0.002669 -In 7.25921 10.26423 7.24991 0.006694 -0.00149 0.002669 -In 7.02015 7.02015 10.28041 5.5e-5 5.5e-5 0.004079 -In 1.52438 10.23942 7.26701 0.000855 -0.002115 0.005579 -In 1.48148 7.3639 10.25371 0.005497 0.002719 0.000705 -In 10.23942 1.52438 7.26701 -0.002115 0.000855 0.005579 -In 10.20546 7.40843 1.32943 0.004302 -0.001999 -0.004993 -In 7.3639 1.48148 10.25371 0.002719 0.005497 0.000705 -In 7.40843 10.20546 1.32943 -0.001999 0.004302 -0.004993 -In 10.25381 10.25381 4.36995 -0.00233 -0.00233 -0.000544 -In 10.24129 4.39394 10.24551 0.003924 -0.001604 0.001605 -In 4.39394 10.24129 10.24551 -0.001604 0.003924 0.001605 -In 7.31641 7.31641 4.34785 0.007137 0.007137 0.00071 -In 7.31048 4.36002 7.27262 0.008343 0.004279 -0.002554 -In 4.36002 7.31048 7.27262 0.004279 0.008343 -0.002554 -In 1.51978 1.51978 10.2767 -0.000539 -0.000539 -0.000685 -In 1.57947 10.29633 1.57169 0.011065 -0.005806 0.00324 -In 10.29633 1.57947 1.57169 -0.005806 0.011065 0.00324 -In 1.41937 7.31712 4.3729 0.007795 -0.006912 -0.002318 -In 1.45429 4.42033 7.3321 0.005867 0.003196 0.005471 -In 7.31712 1.41937 4.3729 -0.006912 0.007795 -0.002318 -In 4.42033 1.45429 7.3321 0.003196 0.005867 0.005471 -In 7.32018 4.35492 1.48885 0.000193 -0.005515 0.000903 -In 4.35492 7.32018 1.48885 -0.005515 0.000193 0.000903 -In 10.26244 4.44215 4.35895 0.010786 0.010452 -0.000414 -In 4.44215 10.26244 4.35895 0.010452 0.010786 -0.000414 -In 4.31395 4.31395 10.27485 -0.00216 -0.00216 -0.000275 -In 1.49504 1.49504 4.41754 0.01171 0.01171 -0.000499 -In 1.46505 4.42918 1.47958 0.009006 -0.007355 -0.001332 -In 4.42918 1.46505 1.47958 -0.007355 0.009006 -0.001332 -In 4.38781 4.38781 4.3885 0.000893 0.000893 0.005171 -P 8.97768 8.97768 10.38738 0.003685 0.003685 -0.008848 -P 8.3305 8.3305 8.47749 -0.001811 -0.001811 0.021879 -P 0.1543 0.1543 8.64992 0.001888 0.001888 -0.01672 -P 0.16635 8.87701 0.08682 -0.001497 0.007073 -0.001658 -P 8.87701 0.16635 0.08682 0.007073 -0.001497 -0.001658 -P -0.00602 8.79865 5.8559 0.000375 -0.00469 0.002248 -P 0.00054 5.88858 8.80902 -0.001049 -0.000543 0.001735 -P 8.79865 -0.00602 5.8559 -0.00469 0.000375 0.002248 -P 8.73898 5.80528 11.70355 -0.000952 -0.000406 -0.002464 -P 5.88858 0.00054 8.80902 -0.000543 -0.001049 0.001735 -P 5.80528 8.73898 11.70355 -0.000406 -0.000952 -0.002464 -P 8.76153 5.83487 5.81055 0.00456 0.001711 -0.001003 -P 5.83487 8.76153 5.81055 0.001711 0.00456 -0.001003 -P 5.67681 5.67681 8.68619 -0.00359 -0.00359 0.002091 -P 2.94622 8.7891 8.76167 0.001151 -0.003042 -0.004374 -P 8.7891 2.94622 8.76167 -0.003042 0.001151 -0.004374 -P 8.79165 8.79165 2.90315 -0.001594 -0.001594 -0.012392 -P 2.96089 0.02077 0.01081 0.000691 4.0e-5 -0.011172 -P 0.02077 2.96089 0.01081 4.0e-5 0.000691 -0.011172 -P 0.03592 0.03592 2.96512 -0.001511 -0.001511 9.7e-5 -P 2.982 0.01068 5.83009 0.002676 0.004582 0.002783 -P 0.01068 2.982 5.83009 0.004582 0.002676 0.002783 -P 2.92133 5.86399 11.705 -0.008646 -0.011428 0.001027 -P 11.66183 5.91816 2.85504 -0.001711 -0.006156 -0.008366 -P 5.86399 2.92133 11.705 -0.011428 -0.008646 0.001027 -P 5.91816 11.66183 2.85504 -0.006156 -0.001711 -0.008366 -P 2.89188 5.85276 5.82229 0.0049 -0.014133 0.000276 -P 5.85276 2.89188 5.82229 -0.014133 0.0049 0.000276 -P 5.84368 5.84368 2.91452 -0.002907 -0.002907 0.008913 -P 2.91688 2.91688 8.75114 -0.005886 -0.005886 -0.001645 -P 2.95645 8.77263 2.99704 -0.006126 -0.011185 0.006225 -P 8.77263 2.95645 2.99704 -0.011185 -0.006126 0.006225 -P 2.9354 2.9354 2.91345 0.001865 0.001865 -0.007979 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65869198 stress="1.67049 6.74398 2.29552 6.74398 1.67049 2.29552 2.29552 2.29552 -1.80602" pbc="T T T" -In 10.67551 10.67551 10.42502 0.004154 0.004154 -0.001526 -In 10.26451 7.26013 7.25025 -0.001547 0.003618 0.004349 -In 7.26013 10.26451 7.25025 0.003618 -0.001547 0.004349 -In 7.01963 7.01963 10.28196 -0.002101 -0.002101 -0.001798 -In 1.52512 10.23902 7.2673 -0.001557 0.000896 -0.002144 -In 1.48265 7.3639 10.25361 3.8e-5 0.001513 0.002897 -In 10.23902 1.52512 7.2673 0.000896 -0.001557 -0.002144 -In 10.20574 7.40801 1.32851 0.004201 5.8e-5 -0.006095 -In 7.3639 1.48265 10.25361 0.001513 3.8e-5 0.002897 -In 7.40801 10.20574 1.32851 5.8e-5 0.004201 -0.006095 -In 10.25392 10.25392 4.36934 -0.001798 -0.001798 0.000199 -In 10.24146 4.39345 10.24539 0.002108 0.002669 -0.000899 -In 4.39345 10.24146 10.24539 0.002669 0.002108 -0.000899 -In 7.31668 7.31668 4.3472 0.00756 0.00756 0.001217 -In 7.31059 4.36043 7.2721 0.006601 0.005537 -0.003502 -In 4.36043 7.31059 7.2721 0.005537 0.006601 -0.003502 -In 1.51802 1.51802 10.27644 -0.001806 -0.001806 -0.00366 -In 1.58057 10.29598 1.57242 0.005475 -0.000342 0.00096 -In 10.29598 1.58057 1.57242 -0.000342 0.005475 0.00096 -In 1.41981 7.3159 4.37267 0.000239 -0.008782 0.00202 -In 1.45552 4.42016 7.33323 -0.003808 0.003224 0.002593 -In 7.3159 1.41981 4.37267 -0.008782 0.000239 0.00202 -In 4.42016 1.45552 7.33323 0.003224 -0.003808 0.002593 -In 7.31996 4.35392 1.48939 -0.002763 -0.002352 -0.003792 -In 4.35392 7.31996 1.48939 -0.002352 -0.002763 -0.003792 -In 10.26317 4.44353 4.35904 0.006769 0.000619 -0.002588 -In 4.44353 10.26317 4.35904 0.000619 0.006769 -0.002588 -In 4.31439 4.31439 10.27409 -0.011557 -0.011557 -0.004187 -In 1.4964 1.4964 4.41833 0.003721 0.003721 -0.000704 -In 1.4658 4.428 1.47886 0.003362 -0.006032 -0.000179 -In 4.428 1.4658 1.47886 -0.006032 0.003362 -0.000179 -In 4.38794 4.38794 4.38873 5.7e-5 5.7e-5 0.003907 -P 8.9776 8.9776 10.38773 -0.009639 -0.009639 0.00132 -P 8.32975 8.32975 8.47926 0.000144 0.000144 0.006184 -P 0.15327 0.15327 8.64819 -0.006393 -0.006393 0.006267 -P 0.16721 8.87726 0.08679 0.001076 0.002537 0.001006 -P 8.87726 0.16721 0.08679 0.002537 0.001076 0.001006 -P -0.00531 8.79872 5.85547 -0.002033 -0.006882 0.000917 -P 0.00102 5.88853 8.80961 -0.00324 0.002257 -0.00258 -P 8.79872 -0.00531 5.85547 -0.006882 -0.002033 0.000917 -P 8.73862 5.80471 11.70319 0.000898 -0.005413 0.004196 -P 5.88853 0.00102 8.80961 0.002257 -0.00324 -0.00258 -P 5.80471 8.73862 11.70319 -0.005413 0.000898 0.004196 -P 8.76177 5.83543 5.81043 0.004624 0.005144 0.000623 -P 5.83543 8.76177 5.81043 0.005144 0.004624 0.000623 -P 5.67691 5.67691 8.68626 -0.000609 -0.000609 -0.001878 -P 2.94664 8.78871 8.761 0.003343 -0.001891 0.000186 -P 8.78871 2.94664 8.761 -0.001891 0.003343 0.000186 -P 8.7917 8.7917 2.90172 -0.000466 -0.000466 -0.00792 -P 2.9608 0.02093 0.01007 -0.003674 -0.004609 -0.004788 -P 0.02093 2.9608 0.01007 -0.004609 -0.003674 -0.004788 -P 0.03671 0.03671 2.96551 -0.000154 -0.000154 -0.001287 -P 2.9828 0.01096 5.83052 0.003359 0.004353 0.002987 -P 0.01096 2.9828 5.83052 0.004353 0.003359 0.002987 -P 2.92111 5.86246 11.70463 -0.00312 0.001074 0.003294 -P 11.66227 5.91734 2.85353 0.000183 -0.002242 -0.004982 -P 5.86246 2.92111 11.70463 0.001074 -0.00312 0.003294 -P 5.91734 11.66227 2.85353 -0.002242 0.000183 -0.004982 -P 2.89224 5.8518 5.82271 0.00395 -0.008019 -0.000456 -P 5.8518 2.89224 5.82271 -0.008019 0.00395 -0.000456 -P 5.84336 5.84336 2.91508 -5.7e-5 -5.7e-5 0.002854 -P 2.91546 2.91546 8.75194 0.003016 0.003016 0.005021 -P 2.95598 8.77189 2.9982 0.005041 -0.003043 0.006615 -P 8.77189 2.95598 2.9982 -0.003043 0.005041 0.006615 -P 2.93576 2.93576 2.91327 0.002509 0.002509 -0.005286 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65873692 stress="1.67565 6.73071 2.27941 6.73071 1.67565 2.27941 2.27941 2.27941 -1.81097" pbc="T T T" -In 10.67493 10.67493 10.42554 0.014316 0.014316 -0.009051 -In 10.26462 7.26048 7.25038 -0.001401 0.002968 0.005248 -In 7.26048 10.26462 7.25038 0.002968 -0.001401 0.005248 -In 7.01943 7.01943 10.28256 -0.003118 -0.003118 -0.003656 -In 1.5254 10.23887 7.26741 -0.001925 0.001736 -0.004925 -In 1.48311 7.3639 10.25357 -0.00156 0.000981 0.00369 -In 10.23887 1.5254 7.26741 0.001736 -0.001925 -0.004925 -In 10.20585 7.40785 1.32815 0.004318 0.000507 -0.00716 -In 7.3639 1.48311 10.25357 0.000981 -0.00156 0.00369 -In 7.40785 10.20585 1.32815 0.000507 0.004318 -0.00716 -In 10.25397 10.25397 4.36911 -0.001498 -0.001498 -9.7e-5 -In 10.24152 4.39326 10.24534 0.001497 0.003838 -0.00199 -In 4.39326 10.24152 10.24534 0.003838 0.001497 -0.00199 -In 7.31679 7.31679 4.34695 0.007766 0.007766 0.001096 -In 7.31063 4.3606 7.2719 0.005878 0.006291 -0.004236 -In 4.3606 7.31063 7.2719 0.006291 0.005878 -0.004236 -In 1.51734 1.51734 10.27634 -0.002798 -0.002798 -0.004892 -In 1.58099 10.29584 1.5727 0.003628 0.001665 0.000324 -In 10.29584 1.58099 1.5727 0.001665 0.003628 0.000324 -In 1.41999 7.31542 4.37258 -0.002467 -0.010298 0.003562 -In 1.456 4.42009 7.33367 -0.00691 0.003127 0.002116 -In 7.31542 1.41999 4.37258 -0.010298 -0.002467 0.003562 -In 4.42009 1.456 7.33367 0.003127 -0.00691 0.002116 -In 7.31988 4.35353 1.4896 -0.004116 -0.001818 -0.00525 -In 4.35353 7.31988 1.4896 -0.001818 -0.004116 -0.00525 -In 10.26345 4.44407 4.35908 0.00549 -0.00263 -0.003394 -In 4.44407 10.26345 4.35908 -0.00263 0.00549 -0.003394 -In 4.31457 4.31457 10.27379 -0.014846 -0.014846 -0.00625 -In 1.49692 1.49692 4.41863 0.001266 0.001266 -0.000336 -In 1.46609 4.42754 1.47858 0.001471 -0.006105 -8.2e-5 -In 4.42754 1.46609 1.47858 -0.006105 0.001471 -8.2e-5 -In 4.38799 4.38799 4.38882 -0.000209 -0.000209 0.003572 -P 8.97757 8.97757 10.38787 -0.014833 -0.014833 0.005258 -P 8.32947 8.32947 8.47994 0.000894 0.000894 0.000128 -P 0.15288 0.15288 8.64751 -0.009575 -0.009575 0.015073 -P 0.16755 8.87735 0.08678 0.00203 0.000766 0.002032 -P 8.87735 0.16755 0.08678 0.000766 0.00203 0.002032 -P -0.00504 8.79875 5.8553 -0.003005 -0.007755 0.000432 -P 0.0012 5.88851 8.80985 -0.004083 0.003305 -0.004233 -P 8.79875 -0.00504 5.8553 -0.007755 -0.003005 0.000432 -P 8.73848 5.80449 11.70305 0.001596 -0.00737 0.006772 -P 5.88851 0.0012 8.80985 0.003305 -0.004083 -0.004233 -P 5.80449 8.73848 11.70305 -0.00737 0.001596 0.006772 -P 8.76187 5.83565 5.81039 0.004628 0.006462 0.001248 -P 5.83565 8.76187 5.81039 0.006462 0.004628 0.001248 -P 5.67695 5.67695 8.68628 0.000515 0.000515 -0.003397 -P 2.94681 8.78856 8.76074 0.004155 -0.001458 0.001945 -P 8.78856 2.94681 8.76074 -0.001458 0.004155 0.001945 -P 8.79171 8.79171 2.90117 -5.8e-5 -5.8e-5 -0.00616 -P 2.96077 0.021 0.00978 -0.005396 -0.006439 -0.002337 -P 0.021 2.96077 0.00978 -0.006439 -0.005396 -0.002337 -P 0.03702 0.03702 2.96567 0.000326 0.000326 -0.001806 -P 2.98312 0.01107 5.83068 0.003614 0.004265 0.003061 -P 0.01107 2.98312 5.83068 0.004265 0.003614 0.003061 -P 2.92103 5.86186 11.70448 -0.001018 0.005885 0.00417 -P 11.66245 5.91702 2.85294 0.000876 -0.00077 -0.003659 -P 5.86186 2.92103 11.70448 0.005885 -0.001018 0.00417 -P 5.91702 11.66245 2.85294 -0.00077 0.000876 -0.003659 -P 2.89238 5.85142 5.82288 0.003563 -0.0057 -0.000744 -P 5.85142 2.89238 5.82288 -0.0057 0.003563 -0.000744 -P 5.84324 5.84324 2.9153 0.001015 0.001015 0.000526 -P 2.91491 2.91491 8.75225 0.006432 0.006432 0.007591 -P 2.95579 8.7716 2.99865 0.00932 6.8e-5 0.006738 -P 8.7716 2.95579 2.99865 6.8e-5 0.00932 0.006738 -P 2.9359 2.9359 2.9132 0.002706 0.002706 -0.004255 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65901005 stress="1.64417 6.73807 2.25073 6.73807 1.64417 2.25073 2.25073 2.25073 -1.78449" pbc="T T T" -In 10.67515 10.67515 10.42568 -0.00999 -0.00999 0.005941 -In 10.26469 7.26143 7.25111 -0.002562 0.001111 0.004106 -In 7.26143 10.26469 7.25111 0.001111 -0.002562 0.004106 -In 7.01877 7.01877 10.28335 -0.004371 -0.004371 0.000221 -In 1.52576 10.23874 7.26718 -0.002326 -7.3e-5 -0.005907 -In 1.48383 7.36399 10.25383 -0.004565 0.000121 0.001679 -In 10.23874 1.52576 7.26718 -7.3e-5 -0.002326 -0.005907 -In 10.20644 7.40758 1.32682 0.000781 0.001329 -0.004744 -In 7.36399 1.48383 10.25383 0.000121 -0.004565 0.001679 -In 7.40758 10.20644 1.32682 0.001329 0.000781 -0.004744 -In 10.25391 10.25391 4.36866 -0.001215 -0.001215 -0.000372 -In 10.24178 4.39326 10.24508 -0.001503 0.004952 -0.002697 -In 4.39326 10.24178 10.24508 0.004952 -0.001503 -0.002697 -In 7.3177 7.3177 4.34658 0.003231 0.003231 -0.001114 -In 7.31125 4.36147 7.27114 0.001121 0.004853 -0.004424 -In 4.36147 7.31125 7.27114 0.004853 0.001121 -0.004424 -In 1.5158 1.5158 10.27571 -0.000415 -0.000415 -0.002781 -In 1.58212 10.29574 1.57326 -0.000122 -0.000587 0.004093 -In 10.29574 1.58212 1.57326 -0.000587 -0.000122 0.004093 -In 1.42009 7.31359 4.37274 -0.002899 -0.006444 0.002874 -In 1.45626 4.42025 7.33469 -0.006096 0.003029 0.001341 -In 7.31359 1.42009 4.37274 -0.006444 -0.002899 0.002874 -In 4.42025 1.45626 7.33469 0.003029 -0.006096 0.001341 -In 7.31935 4.35263 1.48952 -0.003726 0.001994 0.000636 -In 4.35263 7.31935 1.48952 0.001994 -0.003726 0.000636 -In 10.26448 4.44484 4.35884 0.000123 -0.00322 -4.7e-5 -In 4.44484 10.26448 4.35884 -0.00322 0.000123 -4.7e-5 -In 4.31354 4.31354 10.27266 -0.00287 -0.00287 0.004025 -In 1.49802 1.49802 4.41918 -0.003821 -0.003821 -0.002026 -In 1.46677 4.42613 1.47805 -0.005865 -0.002363 -0.003059 -In 4.42613 1.46677 1.47805 -0.002363 -0.005865 -0.003059 -In 4.38806 4.38806 4.38931 0.000604 0.000604 -0.003876 -P 8.97617 8.97617 10.38861 0.00862 0.00862 0.019662 -P 8.32901 8.32901 8.48124 -0.001462 -0.001462 -0.015071 -P 0.15126 0.15126 8.64762 -0.001354 -0.001354 -0.000225 -P 0.16836 8.87761 0.08694 0.00156 0.003236 -0.000665 -P 8.87761 0.16836 0.08694 0.003236 0.00156 -0.000665 -P -0.0048 8.7981 5.85503 -0.002459 -0.003544 -0.001511 -P 0.00117 5.88877 8.80989 -0.001825 0.005992 -0.000865 -P 8.7981 -0.0048 5.85503 -0.003544 -0.002459 -0.001511 -P 8.73837 5.80341 11.70341 0.000789 -0.005102 0.004528 -P 5.88877 0.00117 8.80989 0.005992 -0.001825 -0.000865 -P 5.80341 8.73837 11.70341 -0.005102 0.000789 0.004528 -P 8.76247 5.83665 5.81041 0.007341 0.005212 -0.001967 -P 5.83665 8.76247 5.81041 0.005212 0.007341 -0.001967 -P 5.67707 5.67707 8.68602 -0.003267 -0.003267 -0.00261 -P 2.94749 8.78814 8.76042 0.001109 0.001478 0.001459 -P 8.78814 2.94749 8.76042 0.001478 0.001109 0.001459 -P 8.79174 8.79174 2.89957 0.003208 0.003208 -0.004228 -P 2.96022 0.02053 0.00903 -0.003891 -0.003146 0.000693 -P 0.02053 2.96022 0.00903 -0.003146 -0.003891 0.000693 -P 0.03762 0.03762 2.96579 0.001386 0.001386 7.9e-5 -P 2.98403 0.01166 5.83127 -0.000638 0.002772 0.001272 -P 0.01166 2.98403 5.83127 0.002772 -0.000638 0.001272 -P 2.92078 5.86128 11.70459 0.002038 0.004303 -0.000665 -P 11.66285 5.91635 2.8515 0.002858 0.000982 -0.001777 -P 5.86128 2.92078 11.70459 0.004303 0.002038 -0.000665 -P 5.91635 11.66285 2.8515 0.000982 0.002858 -0.001777 -P 2.89297 5.8502 5.82312 0.000816 0.002738 0.004213 -P 5.8502 2.89297 5.82312 0.002738 0.000816 0.004213 -P 5.8431 5.8431 2.91575 0.004214 0.004214 -0.001972 -P 2.91445 2.91445 8.75353 -0.001577 -0.001577 -0.003105 -P 2.9563 8.77107 3.00011 0.00642 0.00176 0.003422 -P 8.77107 2.9563 3.00011 0.00176 0.00642 0.003422 -P 2.93641 2.93641 2.91269 0.001213 0.001213 0.003476 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65902206 stress="1.6367 6.73964 2.24253 6.73964 1.6367 2.24253 2.24253 2.24253 -1.7751" pbc="T T T" -In 10.67521 10.67521 10.42573 -0.017071 -0.017071 0.010484 -In 10.26471 7.26171 7.25133 -0.002877 0.000911 0.004072 -In 7.26171 10.26471 7.25133 0.000911 -0.002877 0.004072 -In 7.01857 7.01857 10.28359 -0.004943 -0.004943 0.001649 -In 1.52587 10.23871 7.26711 -0.002241 -0.00068 -0.00627 -In 1.48404 7.36401 10.2539 -0.005212 -0.00014 0.001155 -In 10.23871 1.52587 7.26711 -0.00068 -0.002241 -0.00627 -In 10.20662 7.40751 1.32642 -9.9e-5 0.001457 -0.004427 -In 7.36401 1.48404 10.2539 -0.00014 -0.005212 0.001155 -In 7.40751 10.20662 1.32642 0.001457 -9.9e-5 -0.004427 -In 10.2539 10.2539 4.36853 -0.001169 -0.001169 -0.000779 -In 10.24186 4.39326 10.245 -0.002232 0.005241 -0.00308 -In 4.39326 10.24186 10.245 0.005241 -0.002232 -0.00308 -In 7.31797 7.31797 4.34647 0.002212 0.002212 -0.001921 -In 7.31143 4.36174 7.27091 -0.000164 0.004624 -0.004688 -In 4.36174 7.31143 7.27091 0.004624 -0.000164 -0.004688 -In 1.51534 1.51534 10.27552 -0.000243 -0.000243 -0.002372 -In 1.58246 10.29571 1.57343 -0.000829 -0.001345 0.005427 -In 10.29571 1.58246 1.57343 -0.001345 -0.000829 0.005427 -In 1.42012 7.31305 4.37278 -0.003012 -0.005546 0.002691 -In 1.45634 4.4203 7.335 -0.00569 0.003054 0.001604 -In 7.31305 1.42012 4.37278 -0.005546 -0.003012 0.002691 -In 4.4203 1.45634 7.335 0.003054 -0.00569 0.001604 -In 7.31919 4.35236 1.4895 -0.00386 0.002701 0.002348 -In 4.35236 7.31919 1.4895 0.002701 -0.00386 0.002348 -In 10.26479 4.44507 4.35876 -0.001155 -0.003148 0.000894 -In 4.44507 10.26479 4.35876 -0.003148 -0.001155 0.000894 -In 4.31323 4.31323 10.27233 0.000346 0.000346 0.006711 -In 1.49835 1.49835 4.41934 -0.005069 -0.005069 -0.002368 -In 1.46698 4.42571 1.4779 -0.007847 -0.001761 -0.004152 -In 4.42571 1.46698 1.4779 -0.001761 -0.007847 -0.004152 -In 4.38809 4.38809 4.38946 0.000878 0.000878 -0.005837 -P 8.97575 8.97575 10.38883 0.015535 0.015535 0.023959 -P 8.32887 8.32887 8.48162 -0.002169 -0.002169 -0.019597 -P 0.15077 0.15077 8.64765 0.001074 0.001074 -0.004726 -P 0.16861 8.87768 0.08699 0.001402 0.003914 -0.001458 -P 8.87768 0.16861 0.08699 0.003914 0.001402 -0.001458 -P -0.00473 8.7979 5.85494 -0.002325 -0.002326 -0.002053 -P 0.00117 5.88885 8.80991 -0.001174 0.006762 0.000147 -P 8.7979 -0.00473 5.85494 -0.002326 -0.002325 -0.002053 -P 8.73834 5.80309 11.70352 0.000536 -0.00445 0.003867 -P 5.88885 0.00117 8.80991 0.006762 -0.001174 0.000147 -P 5.80309 8.73834 11.70352 -0.00445 0.000536 0.003867 -P 8.76265 5.83695 5.81042 0.008107 0.004831 -0.002899 -P 5.83695 8.76265 5.81042 0.004831 0.008107 -0.002899 -P 5.67711 5.67711 8.68594 -0.004389 -0.004389 -0.002399 -P 2.9477 8.78802 8.76033 0.000198 0.002337 0.001323 -P 8.78802 2.9477 8.76033 0.002337 0.000198 0.001323 -P 8.79175 8.79175 2.89909 0.00415 0.00415 -0.003609 -P 2.96005 0.0204 0.0088 -0.003477 -0.002202 0.001612 -P 0.0204 2.96005 0.0088 -0.002202 -0.003477 0.001612 -P 0.0378 0.0378 2.96583 0.001669 0.001669 0.00065 -P 2.9843 0.01184 5.83145 -0.001919 0.002315 0.000752 -P 0.01184 2.9843 5.83145 0.002315 -0.001919 0.000752 -P 2.9207 5.8611 11.70462 0.002912 0.003822 -0.00208 -P 11.66297 5.91615 2.85107 0.003424 0.001465 -0.001184 -P 5.8611 2.9207 11.70462 0.003822 0.002912 -0.00208 -P 5.91615 11.66297 2.85107 0.001465 0.003424 -0.001184 -P 2.89314 5.84983 5.82319 -2.3e-5 0.005217 0.005666 -P 5.84983 2.89314 5.82319 0.005217 -2.3e-5 0.005666 -P 5.84306 5.84306 2.91589 0.005123 0.005123 -0.002722 -P 2.91432 2.91432 8.75391 -0.003956 -0.003956 -0.006252 -P 2.95645 8.77091 3.00055 0.005544 0.002246 0.002418 -P 8.77091 2.95645 3.00055 0.002246 0.005544 0.002418 -P 2.93656 2.93656 2.91253 0.000736 0.000736 0.005758 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.60558942 stress="1.6374 6.64252 2.70733 6.64252 1.6374 2.70733 2.70733 2.70733 -1.67407" pbc="T T T" -In 10.68901 10.68901 10.41223 -0.051168 -0.051168 0.022459 -In 10.25765 7.24314 7.24624 0.005881 0.032275 0.002122 -In 7.24314 10.25765 7.24624 0.032275 0.005881 0.002122 -In 6.99797 6.99797 10.26407 0.08237 0.08237 0.023771 -In 1.52524 10.24405 7.28301 -0.050023 0.024304 -0.031195 -In 1.48183 7.36883 10.25741 -0.04151 -0.005557 -0.004265 -In 10.24405 1.52524 7.28301 0.024304 -0.050023 -0.031195 -In 10.20603 7.40395 1.32602 0.026495 0.000685 0.026361 -In 7.36883 1.48183 10.25741 -0.005557 -0.04151 -0.004265 -In 7.40395 10.20603 1.32602 0.000685 0.026495 0.026361 -In 10.24909 10.24909 4.38061 0.00086 0.00086 -0.009914 -In 10.23314 4.38938 10.24568 0.058879 0.04427 0.034432 -In 4.38938 10.23314 10.24568 0.04427 0.058879 0.034432 -In 7.31248 7.31248 4.3671 0.043693 0.043693 -0.051652 -In 7.3084 4.35937 7.28887 0.017367 0.041518 -0.01344 -In 4.35937 7.3084 7.28887 0.041518 0.017367 -0.01344 -In 1.57117 1.57117 10.26604 -0.13479 -0.13479 0.047893 -In 1.59686 10.29592 1.57741 -0.058731 0.024348 -0.067975 -In 10.29592 1.59686 1.57741 0.024348 -0.058731 -0.067975 -In 1.44974 7.31827 4.38278 -0.158048 -0.072774 -0.036876 -In 1.45206 4.4216 7.32732 -0.072079 0.050553 -0.061582 -In 7.31827 1.44974 4.38278 -0.072774 -0.158048 -0.036876 -In 4.4216 1.45206 7.32732 0.050553 -0.072079 -0.061582 -In 7.30875 4.35781 1.48036 0.003838 0.073257 -0.022739 -In 4.35781 7.30875 1.48036 0.073257 0.003838 -0.022739 -In 10.26625 4.4048 4.36315 0.088569 0.181545 -0.048798 -In 4.4048 10.26625 4.36315 0.181545 0.088569 -0.048798 -In 4.30638 4.30638 10.30437 -0.021304 -0.021304 -0.167858 -In 1.48296 1.48296 4.38485 0.050054 0.050054 0.090934 -In 1.46387 4.42705 1.46867 0.010975 0.028657 0.103872 -In 4.42705 1.46387 1.46867 0.028657 0.010975 0.103872 -In 4.3913 4.3913 4.37993 -0.007888 -0.007888 0.070287 -P 8.98485 8.98485 10.37341 0.030201 0.030201 0.062362 -P 8.32013 8.32013 8.4809 0.007401 0.007401 -0.04034 -P 0.18992 0.18992 8.66534 -0.072587 -0.072587 -0.017478 -P 0.17176 8.88706 0.09188 -0.041266 -0.03353 -0.028942 -P 8.88706 0.17176 0.09188 -0.03353 -0.041266 -0.028942 -P 0.00083 8.79617 5.86639 -0.010993 -0.023497 -0.022176 -P 11.70746 5.88247 8.81505 0.006373 0.02248 -0.020719 -P 8.79617 0.00083 5.86639 -0.023497 -0.010993 -0.022176 -P 8.73035 5.80432 11.69544 0.008589 0.047126 0.004406 -P 5.88247 11.70746 8.81505 0.02248 0.006373 -0.020719 -P 5.80432 8.73035 11.69544 0.047126 0.008589 0.004406 -P 8.76406 5.8058 5.80709 -0.02282 0.099674 0.023268 -P 5.8058 8.76406 5.80709 0.099674 -0.02282 0.023268 -P 5.64813 5.64813 8.69062 0.090992 0.090992 -0.02697 -P 2.94869 8.78895 8.76626 -0.046187 -0.017387 -0.014274 -P 8.78895 2.94869 8.76626 -0.017387 -0.046187 -0.014274 -P 8.78893 8.78893 2.90219 -0.027227 -0.027227 0.035236 -P 2.96373 0.02725 0.00237 -0.019388 -0.018059 -0.002808 -P 0.02725 2.96373 0.00237 -0.018059 -0.019388 -0.002808 -P 0.02742 0.02742 2.9537 -0.039805 -0.039805 -0.00398 -P 2.95966 0.021 5.82572 0.054684 -0.014943 0.057367 -P 0.021 2.95966 5.82572 -0.014943 0.054684 0.057367 -P 2.92516 5.86083 11.69864 -0.112562 0.043718 0.069066 -P 11.66585 5.90944 2.86141 0.010041 0.040474 0.059339 -P 5.86083 2.92516 11.69864 0.043718 -0.112562 0.069066 -P 5.90944 11.66585 2.86141 0.040474 0.010041 0.059339 -P 2.91016 5.85025 5.83783 -0.074887 -0.021865 -0.099612 -P 5.85025 2.91016 5.83783 -0.021865 -0.074887 -0.099612 -P 5.8459 5.8459 2.91365 0.004121 0.004121 0.019221 -P 2.94184 2.94184 8.7156 -0.005577 -0.005577 0.17231 -P 2.97238 8.76005 2.98296 -0.102265 0.020063 0.04449 -P 8.76005 2.97238 2.98296 0.020063 -0.102265 0.04449 -P 2.93664 2.93664 2.9174 0.002387 0.002387 -0.124926 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65917954 stress="1.64157 6.75512 2.25811 6.75512 1.64157 2.25811 2.25811 2.25811 -1.86645" pbc="T T T" -In 10.67398 10.67398 10.4267 0.003452 0.003452 -0.001443 -In 10.26454 7.26253 7.25225 0.000954 0.002076 0.001323 -In 7.26253 10.26454 7.25225 0.002076 0.000954 0.001323 -In 7.01764 7.01764 10.28436 0.000665 0.000665 0.001068 -In 1.52597 10.23855 7.2664 -0.001915 -0.002798 -0.003218 -In 1.48419 7.36407 10.25421 -0.00199 0.001857 -0.001993 -In 10.23855 1.52597 7.2664 -0.002798 -0.001915 -0.003218 -In 10.20709 7.40742 1.325 -0.001658 0.001324 -0.00131 -In 7.36407 1.48419 10.25421 0.001857 -0.00199 -0.001993 -In 7.40742 10.20709 1.325 0.001324 -0.001658 -0.00131 -In 10.25376 10.25376 4.36811 0.00042 0.00042 -0.000492 -In 10.24188 4.39368 10.24453 -0.001815 0.002021 -0.001804 -In 4.39368 10.24188 10.24453 0.002021 -0.001815 -0.001804 -In 7.31887 7.31887 4.34601 0.001512 0.001512 -0.003137 -In 7.31191 4.36282 7.26991 0.001304 0.003063 -0.001394 -In 4.36282 7.31191 7.26991 0.003063 0.001304 -0.001394 -In 1.5141 1.5141 10.27482 -0.000614 -0.000614 -0.000434 -In 1.5833 10.29552 1.57432 -0.00126 -0.003138 0.007441 -In 10.29552 1.5833 1.57432 -0.003138 -0.00126 0.007441 -In 1.41996 7.31113 4.37313 0.000413 0.001589 0.000153 -In 1.45609 4.42068 7.33595 -0.002002 0.002189 0.000884 -In 7.31113 1.41996 4.37313 0.001589 0.000413 0.000153 -In 4.42068 1.45609 7.33595 0.002189 -0.002002 0.000884 -In 7.31845 4.35187 1.48962 -0.000664 0.002229 0.006888 -In 4.35187 7.31845 1.48962 0.002229 -0.000664 0.006888 -In 10.26552 4.44543 4.35864 0.000694 -0.000514 0.002943 -In 4.44543 10.26552 4.35864 -0.000514 0.000694 0.002943 -In 4.31244 4.31244 10.27198 0.005358 0.005358 0.00688 -In 1.49882 1.49882 4.41958 -0.004239 -0.004239 -0.001195 -In 1.46688 4.42443 1.47713 -0.00631 0.000565 -0.005103 -In 4.42443 1.46688 1.47713 0.000565 -0.00631 -0.005103 -In 4.38822 4.38822 4.38937 0.002537 0.002537 -0.00499 -P 8.9759 8.9759 10.39138 -0.015061 -0.015061 -0.012891 -P 8.32832 8.32832 8.48105 0.00608 0.00608 0.025814 -P 0.14957 0.14957 8.64735 -0.00266 -0.00266 -0.002117 -P 0.16937 8.8782 0.087 0.003525 0.001072 0.002391 -P 8.8782 0.16937 0.087 0.001072 0.003525 0.002391 -P -0.00473 8.79719 5.85456 -0.002108 0.000791 -0.003182 -P 0.00105 5.88961 8.80996 -0.000122 0.005501 0.003477 -P 8.79719 -0.00473 5.85456 0.000791 -0.002108 -0.003182 -P 8.73829 5.80186 11.70412 -0.001949 0.00164 -0.000561 -P 5.88961 0.00105 8.80996 0.005501 -0.000122 0.003477 -P 5.80186 8.73829 11.70412 0.00164 -0.001949 -0.000561 -P 8.7638 5.83815 5.8102 0.005065 0.00182 -0.004843 -P 5.83815 8.7638 5.8102 0.00182 0.005065 -0.004843 -P 5.67685 5.67685 8.68553 -0.005179 -0.005179 -0.000694 -P 2.94826 8.78787 8.76019 -0.002577 0.002018 -0.002534 -P 8.78787 2.94826 8.76019 0.002018 -0.002577 -0.002534 -P 8.79211 8.79211 2.89752 0.004274 0.004274 -0.002225 -P 2.95933 0.01985 0.00834 -0.00089 -0.001557 1.6e-5 -P 0.01985 2.95933 0.00834 -0.001557 -0.00089 1.6e-5 -P 0.03842 0.03842 2.96598 -0.00114 -0.00114 0.00187 -P 2.98487 0.01251 5.83198 -0.003522 -0.000592 -0.00249 -P 0.01251 2.98487 5.83198 -0.000592 -0.003522 -0.00249 -P 2.92074 5.86095 11.70454 0.000623 0.000243 -0.00251 -P 11.66358 5.91574 2.84983 0.000235 0.001457 0.000475 -P 5.86095 2.92074 11.70454 0.000243 0.000623 -0.00251 -P 5.91574 11.66358 2.84983 0.001457 0.000235 0.000475 -P 2.89361 5.84929 5.82385 -0.00099 0.006183 0.005182 -P 5.84929 2.89361 5.82385 0.006183 -0.00099 0.005182 -P 5.84337 5.84337 2.91603 0.005166 0.005166 -0.000685 -P 2.91363 2.91363 8.75442 -0.005069 -0.005069 -0.009177 -P 2.95731 8.77066 3.00191 -0.002615 -0.002644 -0.000604 -P 8.77066 2.95731 3.00191 -0.002644 -0.002615 -0.000604 -P 2.93703 2.93703 2.91259 -0.00232 -0.00232 0.004591 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65917902 stress="1.64117 6.75418 2.2574 6.75418 1.64117 2.2574 2.2574 2.2574 -1.86572" pbc="T T T" -In 10.67398 10.67398 10.4267 0.003619 0.003619 -0.001604 -In 10.26454 7.26254 7.25225 0.000986 0.001954 0.001143 -In 7.26254 10.26454 7.25225 0.001954 0.000986 0.001143 -In 7.01764 7.01764 10.28436 0.000827 0.000827 0.000934 -In 1.52597 10.23855 7.2664 -0.001935 -0.00278 -0.003126 -In 1.48419 7.36407 10.25421 -0.002038 0.001849 -0.002065 -In 10.23855 1.52597 7.2664 -0.00278 -0.001935 -0.003126 -In 10.20709 7.40742 1.32499 -0.001738 0.001326 -0.001087 -In 7.36407 1.48419 10.25421 0.001849 -0.002038 -0.002065 -In 7.40742 10.20709 1.32499 0.001326 -0.001738 -0.001087 -In 10.25376 10.25376 4.36811 0.000428 0.000428 -0.000412 -In 10.24188 4.39368 10.24453 -0.001805 0.001951 -0.00173 -In 4.39368 10.24188 10.24453 0.001951 -0.001805 -0.00173 -In 7.31888 7.31888 4.34601 0.001387 0.001387 -0.003073 -In 7.31191 4.36282 7.26991 0.001264 0.00292 -0.00126 -In 4.36282 7.31191 7.26991 0.00292 0.001264 -0.00126 -In 1.51409 1.51409 10.27482 -0.000431 -0.000431 -0.000336 -In 1.5833 10.29551 1.57432 -0.001373 -0.003133 0.007353 -In 10.29551 1.5833 1.57432 -0.003133 -0.001373 0.007353 -In 1.41995 7.31112 4.37313 0.000436 0.001876 8.4e-5 -In 1.45609 4.42068 7.33595 -0.00197 0.002128 0.000742 -In 7.31112 1.41995 4.37313 0.001876 0.000436 8.4e-5 -In 4.42068 1.45609 7.33595 0.002128 -0.00197 0.000742 -In 7.31845 4.35187 1.48963 -0.000535 0.002287 0.006892 -In 4.35187 7.31845 1.48963 0.002287 -0.000535 0.006892 -In 10.26553 4.44543 4.35864 0.000612 -0.000572 0.002955 -In 4.44543 10.26553 4.35864 -0.000572 0.000612 0.002955 -In 4.31244 4.31244 10.27198 0.005515 0.005515 0.006916 -In 1.49882 1.49882 4.41958 -0.004349 -0.004349 -0.001258 -In 1.46688 4.42443 1.47713 -0.006288 0.000738 -0.004979 -In 4.42443 1.46688 1.47713 0.000738 -0.006288 -0.004979 -In 4.38822 4.38822 4.38937 0.002476 0.002476 -0.004986 -P 8.9759 8.9759 10.39139 -0.015033 -0.015033 -0.012875 -P 8.32832 8.32832 8.48105 0.006106 0.006106 0.025723 -P 0.14956 0.14956 8.64735 -0.002593 -0.002593 -0.002104 -P 0.16937 8.8782 0.087 0.003451 0.000977 0.002383 -P 8.8782 0.16937 0.087 0.000977 0.003451 0.002383 -P -0.00473 8.79718 5.85455 -0.002117 0.000796 -0.003134 -P 0.00105 5.88962 8.80996 -0.000132 0.005443 0.003489 -P 8.79718 -0.00473 5.85455 0.000796 -0.002117 -0.003134 -P 8.73829 5.80185 11.70412 -0.001939 0.001685 -0.000616 -P 5.88962 0.00105 8.80996 0.005443 -0.000132 0.003489 -P 5.80185 8.73829 11.70412 0.001685 -0.001939 -0.000616 -P 8.7638 5.83815 5.8102 0.005001 0.001781 -0.004818 -P 5.83815 8.7638 5.8102 0.001781 0.005001 -0.004818 -P 5.67685 5.67685 8.68553 -0.005161 -0.005161 -0.000724 -P 2.94827 8.78787 8.76019 -0.002585 0.002036 -0.002532 -P 8.78787 2.94827 8.76019 0.002036 -0.002585 -0.002532 -P 8.79211 8.79211 2.89751 0.004251 0.004251 -0.002134 -P 2.95932 0.01984 0.00833 -0.000868 -0.001528 5.0e-5 -P 0.01984 2.95932 0.00833 -0.001528 -0.000868 5.0e-5 -P 0.03842 0.03842 2.96598 -0.001168 -0.001168 0.001865 -P 2.98488 0.01251 5.83198 -0.003533 -0.000613 -0.002508 -P 0.01251 2.98488 5.83198 -0.000613 -0.003533 -0.002508 -P 2.92074 5.86095 11.70454 0.000607 0.000231 -0.002511 -P 11.66358 5.91574 2.84982 0.000228 0.001421 0.000547 -P 5.86095 2.92074 11.70454 0.000231 0.000607 -0.002511 -P 5.91574 11.66358 2.84982 0.001421 0.000228 0.000547 -P 2.89361 5.84928 5.82385 -0.001019 0.006197 0.005121 -P 5.84928 2.89361 5.82385 0.006197 -0.001019 0.005121 -P 5.84337 5.84337 2.91603 0.005117 0.005117 -0.000724 -P 2.91363 2.91363 8.75442 -0.00504 -0.00504 -0.009168 -P 2.95731 8.77066 3.00192 -0.002643 -0.002632 -0.000694 -P 8.77066 2.95731 3.00192 -0.002632 -0.002643 -0.000694 -P 2.93703 2.93703 2.91259 -0.002359 -0.002359 0.004559 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65930689 stress="1.62739 6.74479 2.2892 6.74479 1.62739 2.2892 2.2892 2.2892 -1.84973" pbc="T T T" -In 10.67335 10.67335 10.4273 0.001561 0.001561 -0.003019 -In 10.26449 7.26332 7.25303 0.000606 0.003283 -0.001763 -In 7.26332 10.26449 7.25303 0.003283 0.000606 -0.001763 -In 7.01701 7.01701 10.28501 -0.003084 -0.003084 -0.000681 -In 1.52589 10.2382 7.26562 -0.001772 -0.002185 -0.000299 -In 1.48413 7.36427 10.25426 0.00341 0.004576 -0.001775 -In 10.2382 1.52589 7.26562 -0.002185 -0.001772 -0.000299 -In 10.2073 7.40746 1.32384 -0.000581 0.000693 0.001014 -In 7.36427 1.48413 10.25426 0.004576 0.00341 -0.001775 -In 7.40746 10.2073 1.32384 0.000693 -0.000581 0.001014 -In 10.25369 10.25369 4.36776 0.001485 0.001485 7.7e-5 -In 10.24175 4.39416 10.24404 -0.001186 -0.002227 0.000629 -In 4.39416 10.24175 10.24404 -0.002227 -0.001186 0.000629 -In 7.31967 7.31967 4.34542 0.003564 0.003564 -0.002451 -In 7.31238 4.36387 7.26906 0.004576 0.001819 0.002573 -In 4.36387 7.31238 7.26906 0.001819 0.004576 0.002573 -In 1.51312 1.51312 10.27427 -0.000735 -0.000735 0.000296 -In 1.58382 10.29511 1.57559 -0.000938 -0.00148 0.003746 -In 10.29511 1.58382 1.57559 -0.00148 -0.000938 0.003746 -In 1.41987 7.30984 4.37339 0.002068 0.005456 -0.001269 -In 1.45574 4.42114 7.33672 -0.000352 0.000803 -0.001599 -In 7.30984 1.41987 4.37339 0.005456 0.002068 -0.001269 -In 4.42114 1.45574 7.33672 0.000803 -0.000352 -0.001599 -In 7.31785 4.35168 1.49028 0.002535 -0.000106 0.003627 -In 4.35168 7.31785 1.49028 -0.000106 0.002535 0.003627 -In 10.26612 4.44565 4.3588 0.00303 -0.000763 -7.7e-5 -In 4.44565 10.26612 4.3588 -0.000763 0.00303 -7.7e-5 -In 4.31229 4.31229 10.27228 -0.000254 -0.000254 -0.000875 -In 1.49881 1.49881 4.41966 -0.00136 -0.00136 0.000395 -In 1.46629 4.42353 1.47615 -3.9e-5 0.001563 -0.002088 -In 4.42353 1.46629 1.47615 0.001563 -3.9e-5 -0.002088 -In 4.38852 4.38852 4.3889 0.002223 0.002223 0.001697 -P 8.97478 8.97478 10.39225 -0.001546 -0.001546 0.004557 -P 8.32841 8.32841 8.48273 -0.000312 -0.000312 0.00743 -P 0.14845 0.14845 8.64696 -0.003005 -0.003005 -0.002913 -P 0.17023 8.87867 0.0872 0.001253 -0.000339 0.002728 -P 8.87867 0.17023 0.0872 -0.000339 0.001253 0.002728 -P -0.0049 8.79672 5.85401 -0.001764 0.002472 -0.002684 -P 0.00095 5.89063 8.81028 -0.000484 0.00103 0.003476 -P 8.79672 -0.0049 5.85401 0.002472 -0.001764 -0.002684 -P 8.73809 5.80107 11.70452 -0.003345 0.003366 -0.001752 -P 5.89063 0.00095 8.81028 0.00103 -0.000484 0.003476 -P 5.80107 8.73809 11.70452 0.003366 -0.003345 -0.001752 -P 8.76507 5.83919 5.80965 -0.001427 0.001305 -0.001512 -P 5.83919 8.76507 5.80965 0.001305 -0.001427 -0.001512 -P 5.67623 5.67623 8.68517 -4.7e-5 -4.7e-5 -5.0e-5 -P 2.94848 8.78793 8.75988 -0.00196 0.000533 -0.004971 -P 8.78793 2.94848 8.75988 0.000533 -0.00196 -0.004971 -P 8.79273 8.79273 2.89616 0.001839 0.001839 -3.2e-5 -P 2.95871 0.01931 0.00799 -0.000635 -0.004056 -0.001446 -P 0.01931 2.95871 0.00799 -0.004056 -0.000635 -0.001446 -P 0.03879 0.03879 2.96624 -0.003791 -0.003791 0.001507 -P 2.98502 0.01296 5.83218 -0.002484 -0.00261 -0.002338 -P 0.01296 2.98502 5.83218 -0.00261 -0.002484 -0.002338 -P 2.92082 5.86085 11.70427 -0.001928 0.000328 0.000882 -P 11.66405 5.91555 2.84893 -0.003763 0.001006 0.001691 -P 5.86085 2.92082 11.70427 0.000328 -0.001928 0.000882 -P 5.91555 11.66405 2.84893 0.001006 -0.003763 0.001691 -P 2.89388 5.84938 5.82477 -5.4e-5 0.002473 -0.000249 -P 5.84938 2.89388 5.82477 0.002473 -5.4e-5 -0.000249 -P 5.84402 5.84402 2.91608 0.002467 0.002467 0.002955 -P 2.9127 2.9127 8.75405 0.001323 0.001323 -0.000777 -P 2.95774 8.77026 3.00288 -0.004322 -0.004171 0.000702 -P 8.77026 2.95774 3.00288 -0.004171 -0.004322 0.000702 -P 2.93719 2.93719 2.91301 -0.003541 -0.003541 -0.002611 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65930872 stress="1.62882 6.74277 2.2941 6.74277 1.62882 2.2941 2.2941 2.2941 -1.84275" pbc="T T T" -In 10.67323 10.67323 10.42742 0.000879 0.000879 -0.00308 -In 10.26447 7.26348 7.25319 0.000511 0.004049 -0.001846 -In 7.26348 10.26447 7.25319 0.004049 0.000511 -0.001846 -In 7.01688 7.01688 10.28515 -0.004179 -0.004179 -0.000618 -In 1.52588 10.23813 7.26546 -0.001784 -0.002321 -0.000318 -In 1.48412 7.36431 10.25428 0.004402 0.005259 -0.001652 -In 10.23813 1.52588 7.26546 -0.002321 -0.001784 -0.000318 -In 10.20734 7.40747 1.3236 -0.000231 0.000602 0.000844 -In 7.36431 1.48412 10.25428 0.005259 0.004402 -0.001652 -In 7.40747 10.20734 1.3236 0.000602 -0.000231 0.000844 -In 10.25368 10.25368 4.36769 0.001682 0.001682 -8.9e-5 -In 10.24172 4.39426 10.24394 -0.001127 -0.002716 0.000777 -In 4.39426 10.24172 10.24394 -0.002716 -0.001127 0.000777 -In 7.31983 7.31983 4.3453 0.004529 0.004529 -0.002708 -In 7.31247 4.36408 7.26888 0.005485 0.002092 0.00298 -In 4.36408 7.31247 7.26888 0.002092 0.005485 0.00298 -In 1.51292 1.51292 10.27416 -0.001353 -0.001353 0.000112 -In 1.58392 10.29503 1.57585 -0.000554 -0.001346 0.003706 -In 10.29503 1.58392 1.57585 -0.001346 -0.000554 0.003706 -In 1.41985 7.30958 4.37345 0.002384 0.005445 -0.001355 -In 1.45567 4.42123 7.33688 -0.000284 0.000846 -0.001561 -In 7.30958 1.41985 4.37345 0.005445 0.002384 -0.001355 -In 4.42123 1.45567 7.33688 0.000846 -0.000284 -0.001561 -In 7.31773 4.35164 1.49042 0.002765 -0.000684 0.003386 -In 4.35164 7.31773 1.49042 -0.000684 0.002765 0.003386 -In 10.26625 4.4457 4.35883 0.003852 -0.000692 -0.000587 -In 4.4457 10.26625 4.35883 -0.000692 0.003852 -0.000587 -In 4.31226 4.31226 10.27234 -0.001539 -0.001539 -0.002147 -In 1.49881 1.49881 4.41967 -0.000792 -0.000792 0.000809 -In 1.46617 4.42335 1.47595 0.000957 0.001224 -0.002032 -In 4.42335 1.46617 1.47595 0.001224 0.000957 -0.002032 -In 4.38858 4.38858 4.38881 0.002456 0.002456 0.002659 -P 8.97455 8.97455 10.39242 0.001255 0.001255 0.008115 -P 8.32843 8.32843 8.48308 -0.001519 -0.001519 0.003722 -P 0.14822 0.14822 8.64688 -0.003019 -0.003019 -0.003053 -P 0.17041 8.87877 0.08724 0.000738 -0.000696 0.002784 -P 8.87877 0.17041 0.08724 -0.000696 0.000738 0.002784 -P -0.00494 8.79662 5.85389 -0.001669 0.002853 -0.002502 -P 0.00093 5.89084 8.81035 -0.000545 0.000128 0.003496 -P 8.79662 -0.00494 5.85389 0.002853 -0.001669 -0.002502 -P 8.73805 5.80091 11.7046 -0.003581 0.003785 -0.002026 -P 5.89084 0.00093 8.81035 0.000128 -0.000545 0.003496 -P 5.80091 8.73805 11.7046 0.003785 -0.003581 -0.002026 -P 8.76533 5.8394 5.80953 -0.002771 0.001185 -0.000803 -P 5.8394 8.76533 5.80953 0.001185 -0.002771 -0.000803 -P 5.6761 5.6761 8.68509 0.001059 0.001059 5.4e-5 -P 2.94852 8.78795 8.75981 -0.001789 0.000301 -0.005455 -P 8.78795 2.94852 8.75981 0.000301 -0.001789 -0.005455 -P 8.79285 8.79285 2.89588 0.00135 0.00135 0.000481 -P 2.95858 0.01919 0.00791 -0.000511 -0.004479 -0.001677 -P 0.01919 2.95858 0.00791 -0.004479 -0.000511 -0.001677 -P 0.03887 0.03887 2.9663 -0.004314 -0.004314 0.001519 -P 2.98504 0.01305 5.83222 -0.002272 -0.003069 -0.002334 -P 0.01305 2.98504 5.83222 -0.003069 -0.002272 -0.002334 -P 2.92084 5.86083 11.70422 -0.00241 0.000312 0.001548 -P 11.66415 5.91551 2.84875 -0.004535 0.000887 0.002009 -P 5.86083 2.92084 11.70422 0.000312 -0.00241 0.001548 -P 5.91551 11.66415 2.84875 0.000887 -0.004535 0.002009 -P 2.89393 5.8494 5.82495 0.00011 0.001816 -0.001409 -P 5.8494 2.89393 5.82495 0.001816 0.00011 -0.001409 -P 5.84416 5.84416 2.91608 0.001883 0.001883 0.003638 -P 2.91251 2.91251 8.75397 0.002612 0.002612 0.00091 -P 2.95783 8.77018 3.00308 -0.004674 -0.004432 0.000912 -P 8.77018 2.95783 3.00308 -0.004432 -0.004674 0.000912 -P 2.93722 2.93722 2.9131 -0.003804 -0.003804 -0.004094 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65937995 stress="1.61566 6.73433 2.25984 6.73433 1.61566 2.25984 2.25984 2.25984 -1.85702" pbc="T T T" -In 10.6731 10.6731 10.42736 -0.001478 -0.001478 0.000553 -In 10.2645 7.26408 7.25329 -0.000535 0.001375 -0.000679 -In 7.26408 10.2645 7.25329 0.001375 -0.000535 -0.000679 -In 7.01631 7.01631 10.28531 -0.003205 -0.003205 -0.001467 -In 1.5257 10.23782 7.26517 -0.002378 -0.000166 -0.001179 -In 1.48447 7.36482 10.25415 0.003203 0.003096 5.8e-5 -In 10.23782 1.5257 7.26517 -0.000166 -0.002378 -0.001179 -In 10.20739 7.40753 1.32329 -0.00068 -0.000236 0.000759 -In 7.36482 1.48447 10.25415 0.003096 0.003203 5.8e-5 -In 7.40753 10.20739 1.32329 -0.000236 -0.00068 0.000759 -In 10.2538 10.2538 4.36756 -9.2e-5 -9.2e-5 -0.000185 -In 10.24158 4.39418 10.24384 -0.002872 -0.0016 0.000694 -In 4.39418 10.24158 10.24384 -0.0016 -0.002872 0.000694 -In 7.32048 7.32048 4.34487 0.003 0.003 -0.001029 -In 7.31309 4.36461 7.26886 0.001615 0.001101 0.0011 -In 4.36461 7.31309 7.26886 0.001101 0.001615 0.0011 -In 1.51249 1.51249 10.27399 -0.000968 -0.000968 -0.001463 -In 1.58404 10.29478 1.57659 -0.001051 0.000281 0.00037 -In 10.29478 1.58404 1.57659 0.000281 -0.001051 0.00037 -In 1.42002 7.30962 4.37342 -0.001513 0.001558 0.00027 -In 1.45552 4.42146 7.337 -0.000786 0.000444 -0.002097 -In 7.30962 1.42002 4.37342 0.001558 -0.001513 0.00027 -In 4.42146 1.45552 7.337 0.000444 -0.000786 -0.002097 -In 7.31776 4.35152 1.49093 0.001091 0.000257 -0.000388 -In 4.35152 7.31776 1.49093 0.000257 0.001091 -0.000388 -In 10.26677 4.44571 4.35883 -0.001532 -0.00112 -0.001163 -In 4.44571 10.26677 4.35883 -0.00112 -0.001532 -0.001163 -In 4.31209 4.31209 10.27226 -0.000846 -0.000846 -0.000656 -In 1.49874 1.49874 4.41977 -0.00097 -0.00097 -0.000517 -In 1.46606 4.42316 1.47545 -0.001055 0.001334 0.000453 -In 4.42316 1.46606 1.47545 0.001334 -0.001055 0.000453 -In 4.38889 4.38889 4.38888 -0.000803 -0.000803 0.001542 -P 8.97429 8.97429 10.3934 0.003105 0.003105 0.007671 -P 8.32833 8.32833 8.48395 -0.00106 -0.00106 0.002258 -P 0.14759 0.14759 8.64648 -0.000209 -0.000209 -0.00294 -P 0.17075 8.87887 0.08755 -3.7e-5 0.000202 0.000422 -P 8.87887 0.17075 0.08755 0.000202 -3.7e-5 0.000422 -P -0.00514 8.79671 5.8535 -0.000275 0.001618 -0.001631 -P 0.00085 5.89119 8.81075 -0.000435 -0.000115 0.000863 -P 8.79671 -0.00514 5.8535 0.001618 -0.000275 -0.001631 -P 8.73768 5.80097 11.70456 -0.001632 0.000648 -0.000734 -P 5.89119 0.00085 8.81075 -0.000115 -0.000435 0.000863 -P 5.80097 8.73768 11.70456 0.000648 -0.001632 -0.000734 -P 8.76551 5.83985 5.80928 -0.000373 0.000892 -0.000556 -P 5.83985 8.76551 5.80928 0.000892 -0.000373 -0.000556 -P 5.67599 5.67599 8.68498 5.5e-5 5.5e-5 -0.001197 -P 2.94844 8.78799 8.75924 0.000259 0.001633 -0.002619 -P 8.78799 2.94844 8.75924 0.001633 0.000259 -0.002619 -P 8.79317 8.79317 2.89547 0.001672 0.001672 0.000203 -P 2.95833 0.01863 0.00766 -0.001694 -0.002872 0.000721 -P 0.01863 2.95833 0.00766 -0.002872 -0.001694 0.000721 -P 0.03862 0.03862 2.96652 -0.001088 -0.001088 0.000337 -P 2.9849 0.01293 5.83208 -0.001498 -0.001253 0.000906 -P 0.01293 2.9849 5.83208 -0.001253 -0.001498 0.000906 -P 2.92066 5.86083 11.70426 0.000441 0.001786 0.000699 -P 11.66391 5.91552 2.84863 -0.000967 0.00072 0.000609 -P 5.86083 2.92066 11.70426 0.001786 0.000441 0.000699 -P 5.91552 11.66391 2.84863 0.00072 -0.000967 0.000609 -P 2.89403 5.84959 5.82514 0.000941 0.001908 -0.000886 -P 5.84959 2.89403 5.82514 0.001908 0.000941 -0.000886 -P 5.84453 5.84453 2.91641 0.000782 0.000782 0.002507 -P 2.91243 2.91243 8.75393 0.000461 0.000461 0.001171 -P 2.95757 8.76967 3.00348 0.000754 0.00157 0.001814 -P 8.76967 2.95757 3.00348 0.00157 0.000754 0.001814 -P 2.93695 2.93695 2.91289 -0.000407 -0.000407 -0.002397 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65938756 stress="1.6121 6.72925 2.24116 6.72925 1.6121 2.24117 2.24116 2.24117 -1.86144" pbc="T T T" -In 10.67302 10.67302 10.42732 -0.002948 -0.002948 0.002774 -In 10.26452 7.26443 7.25335 -0.001166 -7.2e-5 0.000155 -In 7.26443 10.26452 7.25335 -7.2e-5 -0.001166 0.000155 -In 7.01598 7.01598 10.28541 -0.002794 -0.002794 -0.001788 -In 1.52559 10.23763 7.265 -0.002714 0.001043 -0.001862 -In 1.48468 7.36513 10.25408 0.002465 0.001843 0.001085 -In 10.23763 1.52559 7.265 0.001043 -0.002714 -0.001862 -In 10.20742 7.40757 1.32311 -0.000885 -0.000727 0.000465 -In 7.36513 1.48468 10.25408 0.001843 0.002465 0.001085 -In 7.40757 10.20742 1.32311 -0.000727 -0.000885 0.000465 -In 10.25387 10.25387 4.36749 -0.001137 -0.001137 -0.000306 -In 10.2415 4.39414 10.24379 -0.003883 -0.000831 0.00058 -In 4.39414 10.2415 10.24379 -0.000831 -0.003883 0.00058 -In 7.32086 7.32086 4.34462 0.002227 0.002227 -0.000128 -In 7.31346 4.36492 7.26884 -0.000569 0.00074 -0.000166 -In 4.36492 7.31346 7.26884 0.00074 -0.000569 -0.000166 -In 1.51223 1.51223 10.27388 -0.000894 -0.000894 -0.002468 -In 1.58412 10.29464 1.57702 -0.001231 0.001173 -0.001358 -In 10.29464 1.58412 1.57702 0.001173 -0.001231 -0.001358 -In 1.42013 7.30964 4.3734 -0.003795 -0.000985 0.001296 -In 1.45544 4.42159 7.33707 -0.001137 0.00031 -0.002239 -In 7.30964 1.42013 4.3734 -0.000985 -0.003795 0.001296 -In 4.42159 1.45544 7.33707 0.00031 -0.001137 -0.002239 -In 7.31779 4.35145 1.49123 -3.4e-5 0.00079 -0.002473 -In 4.35145 7.31779 1.49123 0.00079 -3.4e-5 -0.002473 -In 10.26708 4.44572 4.35883 -0.004564 -0.001327 -0.001449 -In 4.44572 10.26708 4.35883 -0.001327 -0.004564 -0.001449 -In 4.31198 4.31198 10.27221 -0.000471 -0.000471 0.000356 -In 1.4987 1.4987 4.41982 -0.001056 -0.001056 -0.001298 -In 1.46599 4.42305 1.47516 -0.002329 0.001192 0.001707 -In 4.42305 1.46599 1.47516 0.001192 -0.002329 0.001707 -In 4.38907 4.38907 4.38892 -0.002634 -0.002634 0.000776 -P 8.97414 8.97414 10.39397 0.004226 0.004226 0.007377 -P 8.32827 8.32827 8.48447 -0.000716 -0.000716 0.00136 -P 0.14722 0.14722 8.64625 0.001465 0.001465 -0.002838 -P 0.17096 8.87892 0.08773 -0.000527 0.000673 -0.000968 -P 8.87892 0.17096 0.08773 0.000673 -0.000527 -0.000968 -P -0.00526 8.79676 5.85327 0.000558 0.00094 -0.00106 -P 0.0008 5.8914 8.81099 -0.000359 -0.000251 -0.000699 -P 8.79676 -0.00526 5.85327 0.00094 0.000558 -0.00106 -P 8.73746 5.80101 11.70454 -0.000472 -0.001147 3.0e-6 -P 5.8914 0.0008 8.81099 -0.000251 -0.000359 -0.000699 -P 5.80101 8.73746 11.70454 -0.001147 -0.000472 3.0e-6 -P 8.76562 5.84011 5.80913 0.001011 0.00072 -0.000376 -P 5.84011 8.76562 5.80913 0.00072 0.001011 -0.000376 -P 5.67592 5.67592 8.68491 -0.000469 -0.000469 -0.001907 -P 2.94839 8.78802 8.75891 0.001475 0.002435 -0.000933 -P 8.78802 2.94839 8.75891 0.002435 0.001475 -0.000933 -P 8.79336 8.79336 2.89523 0.001843 0.001843 0.000106 -P 2.95819 0.0183 0.0075 -0.002327 -0.001885 0.002162 -P 0.0183 2.95819 0.0075 -0.001885 -0.002327 0.002162 -P 0.03848 0.03848 2.96664 0.000777 0.000777 -0.000274 -P 2.98481 0.01287 5.832 -0.001051 -0.000236 0.002747 -P 0.01287 2.98481 5.832 -0.000236 -0.001051 0.002747 -P 2.92055 5.86082 11.70429 0.002106 0.002632 0.000186 -P 11.66378 5.91553 2.84856 0.001108 0.0006 -0.000171 -P 5.86082 2.92055 11.70429 0.002632 0.002106 0.000186 -P 5.91553 11.66378 2.84856 0.0006 0.001108 -0.000171 -P 2.89409 5.8497 5.82524 0.001406 0.002012 -0.000636 -P 5.8497 2.89409 5.82524 0.002012 0.001406 -0.000636 -P 5.84475 5.84475 2.9166 0.000118 0.000118 0.001819 -P 2.91238 2.91238 8.7539 -0.000787 -0.000787 0.001306 -P 2.95742 8.76937 3.00371 0.003886 0.005098 0.002296 -P 8.76937 2.95742 3.00371 0.005098 0.003886 0.002296 -P 2.93678 2.93678 2.91276 0.001538 0.001538 -0.001458 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.60781707 stress="1.61036 6.41586 2.38171 6.41586 1.61036 2.38171 2.38171 2.38171 -1.67725" pbc="T T T" -In 10.68932 10.68932 10.41234 -0.062648 -0.062648 0.022344 -In 10.25741 7.24307 7.24594 0.011563 0.037206 0.008661 -In 7.24307 10.25741 7.24594 0.037206 0.011563 0.008661 -In 6.99808 6.99808 10.264 0.089046 0.089046 0.027832 -In 1.52502 10.24411 7.28292 -0.050802 0.025758 -0.032511 -In 1.48169 7.36871 10.2575 -0.042725 -0.003547 -0.006532 -In 10.24411 1.52502 7.28292 0.025758 -0.050802 -0.032511 -In 10.20623 7.40373 1.32604 0.025055 0.005391 0.02878 -In 7.36871 1.48169 10.2575 -0.003547 -0.042725 -0.006532 -In 7.40373 10.20623 1.32604 0.005391 0.025055 0.02878 -In 10.24928 10.24928 4.38027 -0.003271 -0.003271 -0.003761 -In 10.23416 4.3903 10.24672 0.044607 0.03071 0.017287 -In 4.3903 10.23416 10.24672 0.03071 0.044607 0.017287 -In 7.31291 7.31291 4.36673 0.039219 0.039219 -0.049258 -In 7.30916 4.36084 7.28966 0.005214 0.016318 -0.029672 -In 4.36084 7.30916 7.28966 0.016318 0.005214 -0.029672 -In 1.57062 1.57062 10.266 -0.137376 -0.137376 0.054252 -In 1.59666 10.2959 1.57705 -0.060529 0.027399 -0.067648 -In 10.2959 1.59666 1.57705 0.027399 -0.060529 -0.067648 -In 1.4487 7.31749 4.38204 -0.152654 -0.063725 -0.025034 -In 1.45165 4.42208 7.32676 -0.070702 0.046099 -0.055763 -In 7.31749 1.4487 4.38204 -0.063725 -0.152654 -0.025034 -In 4.42208 1.45165 7.32676 0.046099 -0.070702 -0.055763 -In 7.30871 4.35913 1.48021 0.00569 0.053291 -0.021537 -In 4.35913 7.30871 1.48021 0.053291 0.00569 -0.021537 -In 10.26886 4.40878 4.3641 0.049498 0.1222 -0.066236 -In 4.40878 10.26886 4.3641 0.1222 0.049498 -0.066236 -In 4.31095 4.31095 10.30912 -0.093994 -0.093994 -0.254829 -In 1.4841 1.4841 4.3863 0.033305 0.033305 0.071561 -In 1.46497 4.42814 1.46999 -0.009593 0.010255 0.088362 -In 4.42814 1.46497 1.46999 0.010255 -0.009593 0.088362 -In 4.392 4.392 4.38141 -0.022096 -0.022096 0.047482 -P 8.98434 8.98434 10.37319 0.043764 0.043764 0.073849 -P 8.32035 8.32035 8.48125 0.003441 0.003441 -0.052059 -P 0.18975 0.18975 8.66552 -0.076845 -0.076845 -0.023164 -P 0.17167 8.88714 0.09182 -0.04365 -0.038728 -0.030801 -P 8.88714 0.17167 0.09182 -0.038728 -0.04365 -0.030801 -P 0.00088 8.79615 5.86641 -0.013141 -0.025429 -0.024985 -P 0.00013 5.88243 8.81511 0.003178 0.025581 -0.024002 -P 8.79615 0.00088 5.86641 -0.025429 -0.013141 -0.024985 -P 8.73044 5.80448 11.69553 0.007596 0.048696 0.003075 -P 5.88243 0.00013 8.81511 0.025581 0.003178 -0.024002 -P 5.80448 8.73044 11.69553 0.048696 0.007596 0.003075 -P 8.76425 5.80618 5.80741 -0.02922 0.102081 0.018882 -P 5.80618 8.76425 5.80741 0.102081 -0.02922 0.018882 -P 5.64877 5.64877 8.69065 0.086974 0.086974 -0.030079 -P 2.94762 8.78831 8.76542 -0.0294 -0.007036 0.000645 -P 8.78831 2.94762 8.76542 -0.007036 -0.0294 0.000645 -P 8.78862 8.78862 2.90278 -0.023522 -0.023522 0.026678 -P 2.96297 0.02633 0.00135 -0.006924 -0.001947 0.016968 -P 0.02633 2.96297 0.00135 -0.001947 -0.006924 0.016968 -P 0.02611 0.02611 2.95304 -0.018 -0.018 0.007721 -P 2.95974 0.02156 5.82648 0.058802 -0.028607 0.047256 -P 0.02156 2.95974 5.82648 -0.028607 0.058802 0.047256 -P 2.92444 5.85988 11.6983 -0.110215 0.067975 0.083068 -P 11.66587 5.90935 2.86283 0.01132 0.047167 0.034497 -P 5.85988 2.92444 11.6983 0.067975 -0.110215 0.083068 -P 5.90935 11.66587 2.86283 0.047167 0.01132 0.034497 -P 2.90885 5.84891 5.83625 -0.056978 0.002024 -0.078652 -P 5.84891 2.90885 5.83625 0.002024 -0.056978 -0.078652 -P 5.84582 5.84582 2.91338 0.006193 0.006193 0.027117 -P 2.93677 2.93677 8.71167 0.074466 0.074466 0.240877 -P 2.96916 8.75838 2.98152 -0.050882 0.050318 0.072526 -P 8.75838 2.96916 2.98152 0.050318 -0.050882 0.072526 -P 2.93588 2.93588 2.91553 0.016784 0.016784 -0.099835 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.63041024 stress="1.62581 6.66784 2.22307 6.66784 1.62581 2.22307 2.22307 2.22307 -1.83167" pbc="T T T" -In 10.6864 10.6864 10.41351 -0.016442 -0.016442 0.007053 -In 10.25785 7.24487 7.2462 0.009736 0.036366 0.016331 -In 7.24487 10.25785 7.2462 0.036366 0.009736 0.016331 -In 7.00252 7.00252 10.26533 0.0718 0.0718 0.011314 -In 1.5224 10.24541 7.28127 -0.028063 -0.003387 -0.026672 -In 1.47951 7.36847 10.25722 -0.0282 -0.001973 -0.010479 -In 10.24541 1.5224 7.28127 -0.003387 -0.028063 -0.026672 -In 10.20758 7.40387 1.32746 0.00612 0.011274 0.027172 -In 7.36847 1.47951 10.25722 -0.001973 -0.0282 -0.010479 -In 7.40387 10.20758 1.32746 0.011274 0.00612 0.027172 -In 10.24922 10.24922 4.37991 -0.010479 -0.010479 -0.001752 -In 10.23691 4.39232 10.24814 0.014235 0.010743 -0.005339 -In 4.39232 10.23691 10.24814 0.010743 0.014235 -0.005339 -In 7.31508 7.31508 4.36411 0.016618 0.016618 -0.034224 -In 7.30983 4.36246 7.28864 -0.000456 -0.015423 -0.045404 -In 4.36246 7.30983 7.28864 -0.015423 -0.000456 -0.045404 -In 1.56356 1.56356 10.26865 -0.097424 -0.097424 0.025853 -In 1.59356 10.29724 1.57353 -0.04172 0.001589 -0.037554 -In 10.29724 1.59356 1.57353 0.001589 -0.04172 -0.037554 -In 1.44061 7.31393 4.38041 -0.084072 -0.012813 -0.011323 -In 1.44795 4.42461 7.3237 -0.007062 0.010809 -0.000444 -In 7.31393 1.44061 4.38041 -0.012813 -0.084072 -0.011323 -In 4.42461 1.44795 7.3237 0.010809 -0.007062 -0.000444 -In 7.30896 4.36248 1.47907 0.026072 0.00407 0.011245 -In 4.36248 7.30896 1.47907 0.00407 0.026072 0.011245 -In 10.27273 4.41698 4.36136 -0.016998 0.059745 -0.031453 -In 4.41698 10.27273 4.36136 0.059745 -0.016998 -0.031453 -In 4.30882 4.30882 10.29918 -0.038649 -0.038649 -0.107876 -In 1.48636 1.48636 4.39061 0.020878 0.020878 0.038489 -In 1.46509 4.42924 1.47507 -0.02738 -0.000117 0.042746 -In 4.42924 1.46509 1.47507 -0.000117 -0.02738 0.042746 -In 4.3913 4.3913 4.38456 -0.026304 -0.026304 0.004341 -P 8.98621 8.98621 10.3767 -0.027552 -0.027552 -0.004233 -P 8.32065 8.32065 8.47888 0.032233 0.032233 0.020905 -P 0.18587 0.18587 8.66448 -0.073257 -0.073257 -0.010607 -P 0.16946 8.88527 0.09027 -0.034286 -0.028601 -0.016916 -P 8.88527 0.16946 0.09027 -0.028601 -0.034286 -0.016916 -P 0.00025 8.79488 5.8652 -0.018919 -0.009711 -0.01884 -P 0.00039 5.88367 8.81396 -0.008739 0.02573 -0.020401 -P 8.79488 0.00025 5.8652 -0.009711 -0.018919 -0.01884 -P 8.73087 5.80696 11.69573 0.026332 0.036057 0.005427 -P 5.88367 0.00039 8.81396 0.02573 -0.008739 -0.020401 -P 5.80696 8.73087 11.69573 0.036057 0.026332 0.005427 -P 8.76292 5.81142 5.80852 -0.005541 0.0669 -0.003487 -P 5.81142 8.76292 5.80852 0.0669 -0.005541 -0.003487 -P 5.6534 5.6534 8.68919 0.07069 0.07069 -0.002879 -P 2.94558 8.78762 8.765 -0.009332 0.013599 0.006008 -P 8.78762 2.94558 8.765 0.013599 -0.009332 0.006008 -P 8.78729 8.78729 2.90442 0.001039 0.001039 -0.000919 -P 2.96222 0.02573 0.00163 0.013365 0.00786 0.035907 -P 0.02573 2.96222 0.00163 0.00786 0.013365 0.035907 -P 0.0245 0.0245 2.95305 0.013342 0.013342 0.026107 -P 2.96269 0.02046 5.82922 0.044253 -0.035878 0.009911 -P 0.02046 2.96269 5.82922 -0.035878 0.044253 0.009911 -P 2.91862 5.8627 11.7022 -0.038196 0.020461 0.031776 -P 11.66644 5.91162 2.8653 -0.003933 0.0345 -0.020496 -P 5.8627 2.91862 11.7022 0.020461 -0.038196 0.031776 -P 5.91162 11.66644 2.8653 0.0345 -0.003933 -0.020496 -P 2.90532 5.84828 5.83151 -0.033144 0.024278 -0.03744 -P 5.84828 2.90532 5.83151 0.024278 -0.033144 -0.03744 -P 5.84608 5.84608 2.91456 0.001918 0.001918 0.032922 -P 2.93766 2.93766 8.72138 0.002343 0.002343 0.105345 -P 2.96488 8.75994 2.9843 -0.012322 0.048318 0.054588 -P 8.75994 2.96488 2.9843 0.048318 -0.012322 0.054588 -P 2.9363 2.9363 2.90959 0.0131 0.0131 -0.019563 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.63659855 stress="1.66726 6.88554 2.09558 6.88554 1.66726 2.09558 2.09558 2.09558 -1.93934" pbc="T T T" -In 10.68388 10.68388 10.41451 0.024475 0.024475 -0.006236 -In 10.25822 7.24642 7.24643 0.008319 0.035793 0.023015 -In 7.24642 10.25822 7.24643 0.035793 0.008319 0.023015 -In 7.00636 7.00636 10.26648 0.057223 0.057223 -0.002819 -In 1.52014 10.24653 7.27985 -0.008532 -0.028308 -0.021833 -In 1.47762 7.36826 10.25698 -0.015631 -0.000602 -0.013903 -In 10.24653 1.52014 7.27985 -0.028308 -0.008532 -0.021833 -In 10.20874 7.404 1.32869 -0.010183 0.016369 0.025873 -In 7.36826 1.47762 10.25698 -0.000602 -0.015631 -0.013903 -In 7.404 10.20874 1.32869 0.016369 -0.010183 0.025873 -In 10.24918 10.24918 4.37959 -0.016749 -0.016749 3.9e-5 -In 10.23928 4.39405 10.24936 -0.01158 -0.006183 -0.024547 -In 4.39405 10.23928 10.24936 -0.006183 -0.01158 -0.024547 -In 7.31695 7.31695 4.36184 -0.003253 -0.003253 -0.021052 -In 7.31041 4.36385 7.28776 -0.004899 -0.042567 -0.058735 -In 4.36385 7.31041 7.28776 -0.042567 -0.004899 -0.058735 -In 1.55747 1.55747 10.27094 -0.062864 -0.062864 0.002307 -In 1.59089 10.2984 1.57049 -0.025775 -0.02058 -0.011593 -In 10.2984 1.59089 1.57049 -0.02058 -0.025775 -0.011593 -In 1.43364 7.31085 4.37899 -0.024306 0.032092 0.00205 -In 1.44475 4.42679 7.32107 0.046655 -0.017762 0.046485 -In 7.31085 1.43364 4.37899 0.032092 -0.024306 0.00205 -In 4.42679 1.44475 7.32107 -0.017762 0.046655 0.046485 -In 7.30918 4.36536 1.47809 0.042816 -0.038147 0.038812 -In 4.36536 7.30918 1.47809 -0.038147 0.042816 0.038812 -In 10.27606 4.42405 4.359 -0.075285 0.004938 -0.000176 -In 4.42405 10.27606 4.359 0.004938 -0.075285 -0.000176 -In 4.30699 4.30699 10.29061 0.012128 0.012128 0.017677 -In 1.48832 1.48832 4.39434 0.010785 0.010785 0.010684 -In 1.4652 4.4302 1.47945 -0.042815 -0.00853 0.003626 -In 4.4302 1.4652 1.47945 -0.00853 -0.042815 0.003626 -In 4.39069 4.39069 4.38727 -0.029986 -0.029986 -0.032882 -P 8.98783 8.98783 10.37973 -0.089445 -0.089445 -0.069708 -P 8.3209 8.3209 8.47683 0.056366 0.056366 0.082138 -P 0.18253 0.18253 8.66358 -0.070157 -0.070157 0.000291 -P 0.16757 8.88367 0.08893 -0.026153 -0.019833 -0.004933 -P 8.88367 0.16757 0.08893 -0.019833 -0.026153 -0.004933 -P -0.00028 8.79379 5.86415 -0.023824 0.003929 -0.013521 -P 0.00061 5.88473 8.81297 -0.018995 0.025833 -0.017291 -P 8.79379 -0.00028 5.86415 0.003929 -0.023824 -0.013521 -P 8.73123 5.80911 11.6959 0.042535 0.025134 0.007483 -P 5.88473 0.00061 8.81297 0.025833 -0.018995 -0.017291 -P 5.80911 8.73123 11.6959 0.025134 0.042535 0.007483 -P 8.76177 5.81593 5.80947 0.014789 0.036775 -0.022643 -P 5.81593 8.76177 5.80947 0.036775 0.014789 -0.022643 -P 5.6574 5.6574 8.68792 0.05638 0.05638 0.020597 -P 2.94382 8.78702 8.76463 0.007744 0.031078 0.010342 -P 8.78702 2.94382 8.76463 0.031078 0.007744 0.010342 -P 8.78614 8.78614 2.90583 0.022716 0.022716 -0.025156 -P 2.96157 0.02522 0.00188 0.030682 0.016212 0.051913 -P 0.02522 2.96157 0.00188 0.016212 0.030682 0.051913 -P 0.02312 0.02312 2.95306 0.03983 0.03983 0.041256 -P 2.96522 0.01952 5.83159 0.0314 -0.042452 -0.022444 -P 0.01952 2.96522 5.83159 -0.042452 0.0314 -0.022444 -P 2.9136 5.86514 11.70556 0.021856 -0.018043 -0.010848 -P 11.66693 5.91358 2.86744 -0.017446 0.023203 -0.070082 -P 5.86514 2.9136 11.70556 -0.018043 0.021856 -0.010848 -P 5.91358 11.66693 2.86744 0.023203 -0.017446 -0.070082 -P 2.90228 5.84774 5.82743 -0.013 0.043159 -0.002346 -P 5.84774 2.90228 5.82743 0.043159 -0.013 -0.002346 -P 5.8463 5.8463 2.91558 -0.001669 -0.001669 0.037852 -P 2.93843 2.93843 8.72975 -0.06322 -0.06322 -0.01296 -P 2.96119 8.76129 2.9867 0.020569 0.047063 0.039281 -P 8.76129 2.96119 2.9867 0.047063 0.020569 0.039281 -P 2.93666 2.93666 2.90447 0.009927 0.009927 0.050001 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.64534881 stress="1.63807 6.93899 2.33294 6.93899 1.63807 2.33294 2.33294 2.33294 -1.66774" pbc="T T T" -In 10.68422 10.68422 10.41458 -0.04925 -0.04925 0.037319 -In 10.25886 7.24915 7.24785 -0.003849 0.025842 0.008882 -In 7.24915 10.25886 7.24785 0.025842 -0.003849 0.008882 -In 7.0113 7.0113 10.26681 0.023952 0.023952 0.017956 -In 1.51869 10.24537 7.27798 0.006403 -0.025165 -0.019319 -In 1.47592 7.36814 10.25608 0.002018 -0.003947 -0.007398 -In 10.24537 1.51869 7.27798 -0.025165 0.006403 -0.019319 -In 10.20865 7.405 1.33071 -0.0105 0.014326 0.010287 -In 7.36814 1.47592 10.25608 -0.003947 0.002018 -0.007398 -In 7.405 10.20865 1.33071 0.014326 -0.0105 0.010287 -In 10.24819 10.24819 4.37945 -0.001303 -0.001303 -0.011004 -In 10.23962 4.39444 10.24846 -0.004129 -0.003622 -0.012064 -In 4.39444 10.23962 10.24846 -0.003622 -0.004129 -0.012064 -In 7.31756 7.31756 4.35966 -0.003503 -0.003503 -0.015869 -In 7.31038 4.36199 7.28399 0.005702 -0.023094 -0.037315 -In 4.36199 7.31038 7.28399 -0.023094 0.005702 -0.037315 -In 1.55124 1.55124 10.27205 -0.043948 -0.043948 0.00702 -In 1.58827 10.2977 1.56852 -0.018047 -0.021809 0.005391 -In 10.2977 1.58827 1.56852 -0.021809 -0.018047 0.005391 -In 1.42926 7.31139 4.37851 -0.002107 0.037454 -0.009274 -In 1.44608 4.42669 7.32263 0.037585 -0.016986 0.034509 -In 7.31139 1.42926 4.37851 0.037454 -0.002107 -0.009274 -In 4.42669 1.44608 7.32263 -0.016986 0.037585 0.034509 -In 7.31175 4.36439 1.47991 0.035166 -0.03168 0.030782 -In 4.36439 7.31175 1.47991 -0.03168 0.035166 0.030782 -In 10.27314 4.42736 4.35798 -0.048841 0.01351 0.008199 -In 4.42736 10.27314 4.35798 0.01351 -0.048841 0.008199 -In 4.3069 4.3069 10.28797 0.027215 0.027215 0.02416 -In 1.48977 1.48977 4.39654 0.010041 0.010041 0.022909 -In 1.46278 4.43011 1.48153 -0.008954 -0.000394 -0.006597 -In 4.43011 1.46278 1.48153 -0.000394 -0.008954 -0.006597 -In 4.3887 4.3887 4.38653 -0.011274 -0.011274 -0.012899 -P 8.98335 8.98335 10.377 0.026792 0.026792 0.052717 -P 8.32426 8.32426 8.4807 0.018045 0.018045 -0.059941 -P 0.17705 0.17705 8.66321 -0.038406 -0.038406 -0.033023 -P 0.16524 8.88184 0.08808 -0.019125 -0.001757 -0.00539 -P 8.88184 0.16524 0.08808 -0.001757 -0.019125 -0.00539 -P -0.00188 8.79355 5.86292 -0.022602 0.010647 -0.006107 -P -0.00039 5.88668 8.81154 -0.010773 0.009624 -0.009454 -P 8.79355 -0.00188 5.86292 0.010647 -0.022602 -0.006107 -P 8.73384 5.81147 11.6964 0.027277 0.001279 0.014144 -P 5.88668 -0.00039 8.81154 0.009624 -0.010773 -0.009454 -P 5.81147 8.73384 11.6964 0.001279 0.027277 0.014144 -P 8.76213 5.81998 5.80857 0.012559 0.027003 -0.004973 -P 5.81998 8.76213 5.80857 0.027003 0.012559 -0.004973 -P 5.66236 5.66236 8.68857 0.029334 0.029334 0.011683 -P 2.94352 8.78856 8.76507 0.005634 0.015815 -0.001462 -P 8.78856 2.94352 8.76507 0.015815 0.005634 -0.001462 -P 8.78697 8.78697 2.90498 0.018474 0.018474 -0.015827 -P 2.96306 0.02593 0.00498 0.013518 -0.001311 0.021677 -P 0.02593 2.96306 0.00498 -0.001311 0.013518 0.021677 -P 0.02483 0.02483 2.95545 0.026077 0.026077 0.02977 -P 2.96812 0.01666 5.8313 0.023275 -0.022535 -0.019049 -P 0.01666 2.96812 5.8313 -0.022535 0.023275 -0.019049 -P 2.91272 5.86514 11.70637 0.02653 -0.017829 -0.012396 -P 11.66613 5.91576 2.86431 -0.024585 0.009446 -0.040952 -P 5.86514 2.91272 11.70637 -0.017829 0.02653 -0.012396 -P 5.91576 11.66613 2.86431 0.009446 -0.024585 -0.040952 -P 2.90023 5.85 5.82555 -0.0126 0.015257 -0.000233 -P 5.85 2.90023 5.82555 0.015257 -0.0126 -0.000233 -P 5.8463 5.8463 2.9182 -0.006218 -0.006218 0.010321 -P 2.93511 2.93511 8.73258 -0.061403 -0.061403 -0.015593 -P 2.96081 8.76458 2.98999 -0.00127 0.020992 0.013308 -P 8.76458 2.96081 2.98999 0.020992 -0.00127 0.013308 -P 2.93738 2.93738 2.90517 -0.003976 -0.003976 0.039916 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.6474673 stress="1.62288 6.98342 2.52139 6.98342 1.62288 2.5214 2.52139 2.5214 -1.43637" pbc="T T T" -In 10.68449 10.68449 10.41464 -0.1068 -0.1068 0.072508 -In 10.25937 7.25131 7.24899 -0.01355 0.018109 -0.00236 -In 7.25131 10.25937 7.24899 0.018109 -0.01355 -0.00236 -In 7.01522 7.01522 10.26707 -0.003125 -0.003125 0.03465 -In 1.51753 10.24445 7.27649 0.0183 -0.022729 -0.017325 -In 1.47456 7.36804 10.25536 0.016123 -0.006575 -0.002229 -In 10.24445 1.51753 7.27649 -0.022729 0.0183 -0.017325 -In 10.20857 7.40579 1.33231 -0.010903 0.012842 -0.002109 -In 7.36804 1.47456 10.25536 -0.006575 0.016123 -0.002229 -In 7.40579 10.20857 1.33231 0.012842 -0.010903 -0.002109 -In 10.24741 10.24741 4.37935 0.010925 0.010925 -0.019694 -In 10.2399 4.39475 10.24775 0.001704 -0.001575 -0.002226 -In 4.39475 10.2399 10.24775 -0.001575 0.001704 -0.002226 -In 7.31805 7.31805 4.35793 -0.003728 -0.003728 -0.01179 -In 7.31035 4.36051 7.281 0.014179 -0.007533 -0.020363 -In 4.36051 7.31035 7.281 -0.007533 0.014179 -0.020363 -In 1.54629 1.54629 10.27293 -0.028778 -0.028778 0.011051 -In 1.58618 10.29715 1.56696 -0.011815 -0.022701 0.018936 -In 10.29715 1.58618 1.56696 -0.022701 -0.011815 0.018936 -In 1.42578 7.31182 4.37813 0.015513 0.041744 -0.018223 -In 1.44714 4.42662 7.32386 0.030483 -0.016414 0.025132 -In 7.31182 1.42578 4.37813 0.041744 0.015513 -0.018223 -In 4.42662 1.44714 7.32386 -0.016414 0.030483 0.025132 -In 7.31378 4.36362 1.48135 0.029206 -0.02675 0.024611 -In 4.36362 7.31378 1.48135 -0.02675 0.029206 0.024611 -In 10.27082 4.42998 4.35717 -0.027838 0.020486 0.014954 -In 4.42998 10.27082 4.35717 0.020486 -0.027838 0.014954 -In 4.30684 4.30684 10.28587 0.039178 0.039178 0.029546 -In 1.49093 1.49093 4.3983 0.009439 0.009439 0.032479 -In 1.46085 4.43004 1.48317 0.017874 0.006024 -0.014572 -In 4.43004 1.46085 1.48317 0.006024 0.017874 -0.014572 -In 4.38712 4.38712 4.38594 0.003759 0.003759 0.002945 -P 8.9798 8.9798 10.37483 0.119673 0.119673 0.15473 -P 8.32693 8.32693 8.48377 -0.013306 -0.013306 -0.177801 -P 0.1727 0.1727 8.66292 -0.013122 -0.013122 -0.060107 -P 0.1634 8.88038 0.0874 -0.013549 0.012648 -0.005834 -P 8.88038 0.1634 0.0874 0.012648 -0.013549 -0.005834 -P -0.00316 8.79336 5.86194 -0.021625 0.016024 -0.000216 -P -0.00118 5.88823 8.81042 -0.004203 -0.003308 -0.003221 -P 8.79336 -0.00316 5.86194 0.016024 -0.021625 -0.000216 -P 8.73592 5.81335 11.69681 0.015235 -0.017681 0.019324 -P 5.88823 -0.00118 8.81042 -0.003308 -0.004203 -0.003221 -P 5.81335 8.73592 11.69681 -0.017681 0.015235 0.019324 -P 8.76242 5.8232 5.80786 0.0108 0.019208 0.009031 -P 5.8232 8.76242 5.80786 0.019208 0.0108 0.009031 -P 5.6663 5.6663 8.68909 0.007849 0.007849 0.004248 -P 2.94328 8.78978 8.76542 0.003853 0.003752 -0.010822 -P 8.78978 2.94328 8.76542 0.003752 0.003853 -0.010822 -P 8.78762 8.78762 2.9043 0.015108 0.015108 -0.008379 -P 2.96424 0.0265 0.00744 -0.000412 -0.015314 -0.002496 -P 0.0265 2.96424 0.00744 -0.015314 -0.000412 -0.002496 -P 0.02618 0.02618 2.95735 0.015118 0.015118 0.020525 -P 2.97042 0.01439 5.83108 0.016786 -0.006731 -0.016277 -P 0.01439 2.97042 5.83108 -0.006731 0.016786 -0.016277 -P 2.91202 5.86514 11.70702 0.030163 -0.017617 -0.013652 -P 11.66549 5.91749 2.86182 -0.030114 -0.001473 -0.017763 -P 5.86514 2.91202 11.70702 -0.017617 0.030163 -0.013652 -P 5.91749 11.66549 2.86182 -0.001473 -0.030114 -0.017763 -P 2.8986 5.85179 5.82405 -0.012356 -0.006901 0.001415 -P 5.85179 2.8986 5.82405 -0.006901 -0.012356 0.001415 -P 5.8463 5.8463 2.92028 -0.00987 -0.00987 -0.011387 -P 2.93247 2.93247 8.73482 -0.059904 -0.059904 -0.017793 -P 2.9605 8.76719 2.99261 -0.018842 0.000188 -0.007448 -P 8.76719 2.9605 2.99261 0.000188 -0.018842 -0.007448 -P 2.93796 2.93796 2.90572 -0.015153 -0.015153 0.031736 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65259287 stress="1.72302 6.90641 2.525 6.90641 1.72302 2.525 2.525 2.525 -1.7354" pbc="T T T" -In 10.67941 10.67941 10.41831 0.005472 0.005472 0.007606 -In 10.25916 7.2542 7.24991 0.004027 0.006009 -0.008854 -In 7.2542 10.25916 7.24991 0.006009 0.004027 -0.008854 -In 7.01866 7.01866 10.26903 0.001493 0.001493 0.028639 -In 1.51738 10.24248 7.27427 0.021782 -0.008512 -0.016008 -In 1.47412 7.36762 10.25459 0.02385 -0.009154 0.000705 -In 10.24248 1.51738 7.27427 -0.008512 0.021782 -0.016008 -In 10.20796 7.40716 1.33368 -0.007621 0.006363 -0.014159 -In 7.36762 1.47412 10.25459 -0.009154 0.02385 0.000705 -In 7.40716 10.20796 1.33368 0.006363 -0.007621 -0.014159 -In 10.24723 10.24723 4.37827 0.022399 0.022399 -0.022595 -In 10.24023 4.39495 10.24699 0.008386 0.000788 0.004352 -In 4.39495 10.24023 10.24699 0.000788 0.008386 0.004352 -In 7.31831 7.31831 4.35575 -0.002155 -0.002155 -0.009672 -In 7.31103 4.35877 7.27723 0.013266 0.010692 0.000385 -In 4.35877 7.31103 7.27723 0.010692 0.013266 0.000385 -In 1.54032 1.54032 10.27429 -0.027649 -0.027649 0.010179 -In 1.58368 10.29551 1.56647 -0.007135 -0.004758 0.022099 -In 10.29551 1.58368 1.56647 -0.004758 -0.007135 0.022099 -In 1.42336 7.3143 4.37686 0.0097 0.024432 -0.01775 -In 1.44963 4.42573 7.32625 0.006116 -0.011671 0.006683 -In 7.3143 1.42336 4.37686 0.024432 0.0097 -0.01775 -In 4.42573 1.44963 7.32625 -0.011671 0.006116 0.006683 -In 7.31711 4.36158 1.48391 0.010144 -0.013466 0.009061 -In 4.36158 7.31711 1.48391 -0.013466 0.010144 0.009061 -In 10.2673 4.43341 4.35718 0.000544 0.022477 0.012327 -In 4.43341 10.2673 4.35718 0.022477 0.000544 0.012327 -In 4.30873 4.30873 10.28542 0.019133 0.019133 -0.011831 -In 1.49246 1.49246 4.40153 0.004043 0.004043 0.040721 -In 1.45997 4.43028 1.48396 0.033349 0.006831 -0.013626 -In 4.43028 1.45997 1.48396 0.006831 0.033349 -0.013626 -In 4.38586 4.38586 4.38555 0.015031 0.015031 0.019724 -P 8.98251 8.98251 10.38057 -0.014096 -0.014096 0.016736 -P 8.32872 8.32872 8.47771 0.008938 0.008938 -0.015204 -P 0.16805 0.16805 8.65966 -0.023998 -0.023998 -0.014782 -P 0.16103 8.87968 0.08649 0.012203 0.001701 0.008273 -P 8.87968 0.16103 0.08649 0.001701 0.012203 0.008273 -P -0.00541 8.79398 5.86103 -0.01048 0.011424 -0.002045 -P -0.00212 5.88948 8.80922 0.004212 -0.011516 -0.000714 -P 8.79398 -0.00541 5.86103 0.011424 -0.01048 -0.002045 -P 8.73858 5.8142 11.69814 -0.002523 -0.029193 0.018719 -P 5.88948 -0.00212 8.80922 -0.011516 0.004212 -0.000714 -P 5.8142 8.73858 11.69814 -0.029193 -0.002523 0.018719 -P 8.76323 5.82711 5.80765 -0.000947 0.009213 0.015616 -P 5.82711 8.76323 5.80765 0.009213 -0.000947 0.015616 -P 5.67031 5.67031 8.68978 -0.006051 -0.006051 -0.011642 -P 2.94325 8.79109 8.7652 0.003913 -0.011255 -0.013698 -P 8.79109 2.94325 8.7652 -0.011255 0.003913 -0.013698 -P 8.78897 8.78897 2.90327 0.005292 0.005292 0.005062 -P 2.96531 0.02626 0.00957 -0.017342 -0.025703 -0.016987 -P 0.02626 2.96531 0.00957 -0.025703 -0.017342 -0.016987 -P 0.02818 0.02818 2.96011 0.004819 0.004819 0.005285 -P 2.97337 0.01198 5.83006 0.014064 0.007087 -0.005422 -P 0.01198 2.97337 5.83006 0.007087 0.014064 -0.005422 -P 2.91288 5.86426 11.70693 0.02256 0.00099 -0.003429 -P 11.66341 5.919 2.85865 -0.018366 -0.00774 0.010155 -P 5.86426 2.91288 11.70693 0.00099 0.02256 -0.003429 -P 5.919 11.66341 2.85865 -0.00774 -0.018366 0.010155 -P 2.89649 5.85309 5.82275 -0.010178 -0.020286 -0.001668 -P 5.85309 2.89649 5.82275 -0.020286 -0.010178 -0.001668 -P 5.8458 5.8458 2.92163 -0.008931 -0.008931 -0.031268 -P 2.92706 2.92706 8.73599 -0.020423 -0.020423 0.021549 -P 2.95928 8.7696 2.99464 -0.023009 -0.011203 -0.01783 -P 8.7696 2.95928 2.99464 -0.011203 -0.023009 -0.01783 -P 2.93773 2.93773 2.90782 -0.017387 -0.017387 0.00912 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.65278495 stress="1.74878 6.88809 2.52725 6.88809 1.74878 2.52725 2.52725 2.52725 -1.80548" pbc="T T T" -In 10.6782 10.6782 10.41919 0.032701 0.032701 -0.007946 -In 10.25911 7.2549 7.25013 0.008302 0.003208 -0.010405 -In 7.2549 10.25911 7.25013 0.003208 0.008302 -0.010405 -In 7.01949 7.01949 10.26951 0.002696 0.002696 0.027221 -In 1.51735 10.242 7.27373 0.022594 -0.00518 -0.015785 -In 1.47402 7.36752 10.25441 0.025657 -0.009771 0.001335 -In 10.242 1.51735 7.27373 -0.00518 0.022594 -0.015785 -In 10.20782 7.40748 1.33401 -0.006891 0.00491 -0.016986 -In 7.36752 1.47402 10.25441 -0.009771 0.025657 0.001335 -In 7.40748 10.20782 1.33401 0.00491 -0.006891 -0.016986 -In 10.24719 10.24719 4.37801 0.025132 0.025132 -0.023375 -In 10.24031 4.395 10.24681 0.009991 0.001376 0.005887 -In 4.395 10.24031 10.24681 0.001376 0.009991 0.005887 -In 7.31837 7.31837 4.35523 -0.001749 -0.001749 -0.009241 -In 7.31119 4.35836 7.27633 0.013148 0.015048 0.005239 -In 4.35836 7.31119 7.27633 0.015048 0.013148 0.005239 -In 1.53889 1.53889 10.27461 -0.027523 -0.027523 0.010012 -In 1.58308 10.29512 1.56635 -0.006037 -0.00049 0.022891 -In 10.29512 1.58308 1.56635 -0.00049 -0.006037 0.022891 -In 1.42278 7.31489 4.37656 0.008248 0.020381 -0.017669 -In 1.45022 4.42552 7.32683 0.000317 -0.010517 0.002307 -In 7.31489 1.42278 4.37656 0.020381 0.008248 -0.017669 -In 4.42552 1.45022 7.32683 -0.010517 0.000317 0.002307 -In 7.31791 4.36109 1.48452 0.00567 -0.010359 0.005426 -In 4.36109 7.31791 1.48452 -0.010359 0.00567 0.005426 -In 10.26646 4.43423 4.35718 0.007245 0.02303 0.011697 -In 4.43423 10.26646 4.35718 0.02303 0.007245 0.011697 -In 4.30919 4.30919 10.28531 0.01453 0.01453 -0.021526 -In 1.49283 1.49283 4.4023 0.002779 0.002779 0.042756 -In 1.45976 4.43033 1.48415 0.036992 0.007052 -0.013352 -In 4.43033 1.45976 1.48415 0.007052 0.036992 -0.013352 -In 4.38555 4.38555 4.38546 0.017694 0.017694 0.02371 -P 8.98316 8.98316 10.38194 -0.046305 -0.046305 -0.015353 -P 8.32915 8.32915 8.47627 0.013842 0.013842 0.022925 -P 0.16694 0.16694 8.65887 -0.026553 -0.026553 -0.004025 -P 0.16047 8.87951 0.08627 0.018439 -0.000996 0.011627 -P 8.87951 0.16047 0.08627 -0.000996 0.018439 0.011627 -P -0.00594 8.79413 5.86082 -0.00781 0.01033 -0.002483 -P -0.00235 5.88978 8.80893 0.006232 -0.013501 -0.000136 -P 8.79413 -0.00594 5.86082 0.01033 -0.00781 -0.002483 -P 8.73922 5.8144 11.69846 -0.006785 -0.031975 0.018554 -P 5.88978 -0.00235 8.80893 -0.013501 0.006232 -0.000136 -P 5.8144 8.73922 11.69846 -0.031975 -0.006785 0.018554 -P 8.76342 5.82804 5.8076 -0.003798 0.006851 0.017245 -P 5.82804 8.76342 5.8076 0.006851 -0.003798 0.017245 -P 5.67126 5.67126 8.68994 -0.009337 -0.009337 -0.01547 -P 2.94324 8.7914 8.76515 0.003942 -0.014853 -0.01436 -P 8.7914 2.94324 8.76515 -0.014853 0.003942 -0.01436 -P 8.7893 8.7893 2.90302 0.00295 0.00295 0.008299 -P 2.96557 0.0262 0.01008 -0.021398 -0.028188 -0.020465 -P 0.0262 2.96557 0.01008 -0.028188 -0.021398 -0.020465 -P 0.02866 0.02866 2.96077 0.002394 0.002394 0.001642 -P 2.97407 0.0114 5.82981 0.013449 0.010395 -0.002819 -P 0.0114 2.97407 5.82981 0.010395 0.013449 -0.002819 -P 2.91308 5.86405 11.7069 0.02075 0.005418 -0.000976 -P 11.66291 5.91936 2.85789 -0.0155 -0.0093 0.016853 -P 5.86405 2.91308 11.7069 0.005418 0.02075 -0.000976 -P 5.91936 11.66291 2.85789 -0.0093 -0.0155 0.016853 -P 2.89599 5.8534 5.82244 -0.009692 -0.023515 -0.00242 -P 5.8534 2.89599 5.82244 -0.023515 -0.009692 -0.00242 -P 5.84569 5.84569 2.92195 -0.008734 -0.008734 -0.036037 -P 2.92576 2.92576 8.73627 -0.011096 -0.011096 0.030928 -P 2.95899 8.77018 2.99512 -0.024032 -0.01386 -0.020283 -P 8.77018 2.95899 2.99512 -0.01386 -0.024032 -0.020283 -P 2.93768 2.93768 2.90832 -0.017946 -0.017946 0.003637 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.71595017 stress="-0.45423 5.70063 3.19432 5.70063 -0.45423 3.19432 3.19432 3.19432 1.56499" pbc="T T T" -In 10.42948 10.42948 10.4642 0.038063 0.038063 0.013384 -In 10.32298 7.16994 7.14324 -0.046763 0.050412 0.010674 -In 7.16994 10.32298 7.14324 0.050412 -0.046763 0.010674 -In 7.22365 7.22365 10.3786 -0.036757 -0.036757 -0.033024 -In 1.44601 10.27375 7.35071 -0.024498 0.013064 -0.026243 -In 1.47046 7.35563 10.23578 -0.007165 -0.025819 0.019128 -In 10.27375 1.44601 7.35071 0.013064 -0.024498 -0.026243 -In 10.26043 7.32793 1.50622 0.012283 -0.025475 -0.027332 -In 7.35563 1.47046 10.23578 -0.025819 -0.007165 0.019128 -In 7.32793 10.26043 1.50622 -0.025475 0.012283 -0.027332 -In 10.24694 10.24694 4.38976 0.125195 0.125195 0.12104 -In 10.23777 4.39243 10.23992 0.102851 0.041814 0.102599 -In 4.39243 10.23777 10.23992 0.041814 0.102851 0.102599 -In 7.31895 7.31895 4.35641 0.01052 0.01052 0.222342 -In 7.31107 4.40325 7.31615 0.036423 0.00185 0.039856 -In 4.40325 7.31107 7.31615 0.00185 0.036423 0.039856 -In 1.58535 1.58535 10.26651 -0.051303 -0.051303 -0.007974 -In 1.52018 10.27596 1.50635 -0.057713 -0.003184 -0.060147 -In 10.27596 1.52018 1.50635 -0.003184 -0.057713 -0.060147 -In 1.50631 7.33197 4.34225 -0.091187 -0.091385 0.269547 -In 1.4722 4.40342 7.30601 -0.031848 0.047444 -0.045515 -In 7.33197 1.50631 4.34225 -0.091385 -0.091187 0.269547 -In 4.40342 1.4722 7.30601 0.047444 -0.031848 -0.045515 -In 7.32134 4.38032 1.48261 -0.096105 0.105955 -0.137398 -In 4.38032 7.32134 1.48261 0.105955 -0.096105 -0.137398 -In 10.26132 4.32968 4.30578 0.372751 0.319588 0.540476 -In 4.32968 10.26132 4.30578 0.319588 0.372751 0.540476 -In 4.34989 4.34989 10.23629 0.526833 0.526833 0.493145 -In 1.47398 1.47398 4.39248 0.126889 0.126889 0.109172 -In 1.47416 4.40406 1.45516 0.102028 0.161171 0.134141 -In 4.40406 1.47416 1.45516 0.161171 0.102028 0.134141 -In 4.39426 4.39426 4.38107 0.050224 0.050224 0.146403 -P 9.67641 9.67641 8.26169 -0.060589 -0.060589 -0.019958 -P 8.14747 8.14747 8.26373 0.047428 0.047428 -0.004673 -P 0.13924 0.13924 8.85079 -0.028457 -0.028457 -0.008217 -P 0.06344 8.78119 0.08421 -0.015097 0.020518 -0.010604 -P 8.78119 0.06344 0.08421 0.020518 -0.015097 -0.010604 -P 0.05163 8.78203 5.81023 0.008963 0.016847 0.024863 -P 0.00412 5.86405 8.79117 0.022329 -0.000742 0.007335 -P 8.78203 0.05163 5.81023 0.016847 0.008963 0.024863 -P 8.81076 5.8426 0.04845 -0.005314 0.019561 -0.000413 -P 5.86405 0.00412 8.79117 -0.000742 0.022329 0.007335 -P 5.8426 8.81076 0.04845 0.019561 -0.005314 -0.000413 -P 8.77362 5.76171 5.73705 0.008746 0.044961 0.061125 -P 5.76171 8.77362 5.73705 0.044961 0.008746 0.061125 -P 5.80214 5.80214 8.80033 0.081224 0.081224 0.019808 -P 2.93844 8.80284 8.77648 -0.01526 -0.113485 -0.094702 -P 8.80284 2.93844 8.77648 -0.113485 -0.01526 -0.094702 -P 8.79289 8.79289 2.95151 -0.018626 -0.018626 -0.171186 -P 2.96189 0.02977 0.01386 -0.070461 -0.135297 -0.135925 -P 0.02977 2.96189 0.01386 -0.135297 -0.070461 -0.135925 -P 0.02344 0.02344 2.94179 -0.109494 -0.109494 -0.033037 -P 2.92645 0.00247 5.85739 0.015595 -0.011664 -0.044986 -P 0.00247 2.92645 5.85739 -0.011664 0.015595 -0.044986 -P 2.92751 5.87133 11.69393 0.022692 -0.023401 0.036258 -P 0.02133 5.85525 2.94145 0.054129 -0.030599 -0.147641 -P 5.87133 2.92751 11.69393 -0.023401 0.022692 0.036258 -P 5.85525 0.02133 2.94145 -0.030599 0.054129 -0.147641 -P 2.93655 5.86611 5.84103 -0.036709 -0.011592 -0.021952 -P 5.86611 2.93655 5.84103 -0.011592 -0.036709 -0.021952 -P 5.85981 5.85981 2.92995 -0.088689 -0.088689 -0.162897 -P 3.0039 3.0039 8.75976 -0.548033 -0.548033 -0.437191 -P 2.96324 8.78823 2.94216 -0.388825 -0.173277 -0.577904 -P 8.78823 2.96324 2.94216 -0.173277 -0.388825 -0.577904 -P 2.94794 2.94794 2.92439 -0.13354 -0.13354 -0.077615 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86540332 stress="-0.68773 2.78028 1.24931 2.78028 -0.68773 1.24931 1.24931 1.24931 1.36385" pbc="T T T" -In 10.43034 10.43034 10.45701 -0.007937 -0.007937 0.000581 -In 10.31959 7.18841 7.16271 0.015893 -0.002188 -0.003232 -In 7.18841 10.31959 7.16271 -0.002188 0.015893 -0.003232 -In 7.22883 7.22883 10.37746 0.000211 0.000211 0.021301 -In 1.44723 10.27213 7.3513 0.006007 -0.000374 -0.006672 -In 1.47137 7.35028 10.23732 0.007433 -0.009507 0.007943 -In 10.27213 1.44723 7.3513 -0.000374 0.006007 -0.006672 -In 10.26135 7.3256 1.50047 0.002077 -0.004887 0.012963 -In 7.35028 1.47137 10.23732 -0.009507 0.007433 0.007943 -In 7.3256 10.26135 1.50047 -0.004887 0.002077 0.012963 -In 10.25722 10.25722 4.40129 -0.001748 -0.001748 0.002626 -In 10.24676 4.39461 10.24543 0.004969 -0.003055 0.004925 -In 4.39461 10.24676 10.24543 -0.003055 0.004969 0.004925 -In 7.31727 7.31727 4.37505 -0.001485 -0.001485 0.007769 -In 7.3154 4.4002 7.32283 0.004717 0.001594 -0.004747 -In 4.4002 7.3154 7.32283 0.001594 0.004717 -0.004747 -In 1.56575 1.56575 10.26384 -0.003306 -0.003306 0.004908 -In 1.49571 10.28183 1.48304 -0.007158 0.001006 -0.009936 -In 10.28183 1.49571 1.48304 0.001006 -0.007158 -0.009936 -In 1.50213 7.33322 4.36468 0.002182 -0.002253 -0.006884 -In 1.46704 4.4051 7.30596 -0.003953 0.001249 -0.00763 -In 7.33322 1.50213 4.36468 -0.002253 0.002182 -0.006884 -In 4.4051 1.46704 7.30596 0.001249 -0.003953 -0.00763 -In 7.31744 4.39231 1.46101 -0.003866 0.000177 -0.003621 -In 4.39231 7.31744 1.46101 0.000177 -0.003866 -0.003621 -In 10.27301 4.34488 4.34244 -0.008393 0.001526 -0.006962 -In 4.34488 10.27301 4.34244 0.001526 -0.008393 -0.006962 -In 4.38645 4.38645 10.24671 -0.001822 -0.001822 -0.006813 -In 1.48405 1.48405 4.40126 -0.002765 -0.002765 0.005601 -In 1.48273 4.41352 1.4648 -0.003768 0.007381 -0.000618 -In 4.41352 1.48273 1.4648 0.007381 -0.003768 -0.000618 -In 4.39354 4.39354 4.39258 0.006857 0.006857 0.004768 -P 9.67219 9.67219 8.26053 -0.017498 -0.017498 -0.022106 -P 8.14483 8.14483 8.26793 -0.002834 -0.002834 -0.008649 -P 0.12728 0.12728 8.84137 0.001159 0.001159 -0.00812 -P 0.05171 8.77808 0.06806 -0.002021 -0.009735 0.001735 -P 8.77808 0.05171 0.06806 -0.009735 -0.002021 0.001735 -P 0.04974 8.78607 5.82157 0.008591 -0.000303 -0.007434 -P 0.00477 5.86641 8.79202 0.00948 -0.008832 0.001022 -P 8.78607 0.04974 5.82157 -0.000303 0.008591 -0.007434 -P 8.81275 5.84996 0.03827 0.00735 -0.006659 0.012827 -P 5.86641 0.00477 8.79202 -0.008832 0.00948 0.001022 -P 5.84996 8.81275 0.03827 -0.006659 0.00735 0.012827 -P 8.77622 5.77311 5.75992 0.002308 0.004423 -0.000448 -P 5.77311 8.77622 5.75992 0.004423 0.002308 -0.000448 -P 5.82145 5.82145 8.79375 0.003602 0.003602 -0.003165 -P 2.93765 8.79509 8.77394 0.003811 -0.002587 0.000901 -P 8.79509 2.93765 8.77394 -0.002587 0.003811 0.000901 -P 8.79321 8.79321 2.94199 -0.004672 -0.004672 0.007501 -P 2.95652 0.02476 0.00393 -0.005189 0.003001 0.003707 -P 0.02476 2.95652 0.00393 0.003001 -0.005189 0.003707 -P 0.01889 0.01889 2.94352 -0.002788 -0.002788 -0.00652 -P 2.92356 0.00337 5.85991 0.008022 -0.001139 0.001056 -P 0.00337 2.92356 5.85991 -0.001139 0.008022 0.001056 -P 2.93021 5.86807 11.69297 0.005094 -0.00194 0.00666 -P 0.02556 5.85584 2.93431 0.002756 0.001908 0.006993 -P 5.86807 2.93021 11.69297 -0.00194 0.005094 0.00666 -P 5.85584 0.02556 2.93431 0.001908 0.002756 0.006993 -P 2.93579 5.86466 5.84651 -0.004355 0.004824 0.00192 -P 5.86466 2.93579 5.84651 0.004824 -0.004355 0.00192 -P 5.85153 5.85153 2.91793 0.004491 0.004491 -0.004067 -P 2.96956 2.96956 8.74683 -0.001198 -0.001198 -0.0003 -P 2.93555 8.78716 2.89346 0.001312 0.004461 -0.002507 -P 8.78716 2.93555 2.89346 0.004461 0.001312 -0.002507 -P 2.93803 2.93803 2.92163 0.000343 0.000343 0.000757 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86574203 stress="-0.67644 2.67592 1.21385 2.67592 -0.67644 1.21385 1.21385 1.21385 1.32957" pbc="T T T" -In 10.42977 10.42977 10.45622 -0.011088 -0.011088 -0.004824 -In 10.32063 7.18912 7.16402 0.017609 -0.004772 -0.008726 -In 7.18912 10.32063 7.16402 -0.004772 0.017609 -0.008726 -In 7.22912 7.22912 10.3791 0.003835 0.003835 0.012243 -In 1.448 10.27201 7.35105 0.005636 -0.002955 -0.006636 -In 1.47196 7.34911 10.23759 0.008678 -0.006107 0.008425 -In 10.27201 1.448 7.35105 -0.002955 0.005636 -0.006636 -In 10.26165 7.32528 1.50175 -0.001344 -0.004715 0.008707 -In 7.34911 1.47196 10.23759 -0.006107 0.008678 0.008425 -In 7.32528 10.26165 1.50175 -0.004715 -0.001344 0.008707 -In 10.25741 10.25741 4.40175 -0.006126 -0.006126 0.000176 -In 10.24799 4.39434 10.24579 -0.004868 -0.003598 0.001019 -In 4.39434 10.24799 10.24579 -0.003598 -0.004868 0.001019 -In 7.31713 7.31713 4.37641 -0.003279 -0.003279 -0.001933 -In 7.31616 4.40031 7.32306 0.000104 0.00069 -0.009368 -In 4.40031 7.31616 7.32306 0.00069 0.000104 -0.009368 -In 1.56475 1.56475 10.26372 -0.001278 -0.001278 0.001253 -In 1.4944 10.28148 1.48158 -0.007549 0.005756 -0.0102 -In 10.28148 1.4944 1.48158 0.005756 -0.007549 -0.0102 -In 1.50255 7.33413 4.36426 0.005519 -0.004972 -0.009344 -In 1.46705 4.40427 7.30678 -0.003014 0.007341 -0.015486 -In 7.33413 1.50255 4.36426 -0.004972 0.005519 -0.009344 -In 4.40427 1.46705 7.30678 0.007341 -0.003014 -0.015486 -In 7.31792 4.39207 1.46054 -0.005999 0.002949 -0.002289 -In 4.39207 7.31792 1.46054 0.002949 -0.005999 -0.002289 -In 10.27217 4.34438 4.34263 -0.014373 0.009582 -0.013302 -In 4.34438 10.27217 4.34263 0.009582 -0.014373 -0.013302 -In 4.38641 4.38641 10.24521 0.006392 0.006392 -0.008808 -In 1.48425 1.48425 4.40237 -0.007381 -0.007381 -0.001794 -In 1.48243 4.41471 1.46528 -0.00313 -0.002448 -0.005666 -In 4.41471 1.48243 1.46528 -0.002448 -0.00313 -0.005666 -In 4.39413 4.39413 4.39341 0.002744 0.002744 -0.001146 -P 9.6712 9.6712 8.25881 -0.007303 -0.007303 -0.012556 -P 8.14424 8.14424 8.26731 -0.015381 -0.015381 0.00244 -P 0.12661 0.12661 8.84058 0.003201 0.003201 -0.0092 -P 0.05118 8.77704 0.0673 -0.004884 -0.009367 0.000821 -P 8.77704 0.05118 0.0673 -0.009367 -0.004884 0.000821 -P 0.05059 8.78574 5.82107 0.004897 0.00569 -0.002423 -P 0.00537 5.86581 8.7925 0.008406 -0.006309 -0.000815 -P 8.78574 0.05059 5.82107 0.00569 0.004897 -0.002423 -P 8.81354 5.84949 0.03829 0.008762 -0.003065 0.015577 -P 5.86581 0.00537 8.7925 -0.006309 0.008406 -0.000815 -P 5.84949 8.81354 0.03829 -0.003065 0.008762 0.015577 -P 8.77681 5.77428 5.76053 0.004902 -0.002879 0.001236 -P 5.77428 8.77681 5.76053 -0.002879 0.004902 0.001236 -P 5.82274 5.82274 8.79353 -0.004035 -0.004035 -0.000209 -P 2.93777 8.79482 8.77457 0.003331 0.001579 0.001025 -P 8.79482 2.93777 8.77457 0.001579 0.003331 0.001025 -P 8.7927 8.7927 2.94241 -0.001034 -0.001034 0.010873 -P 2.95583 0.02449 0.00312 -0.000217 0.011174 0.01675 -P 0.02449 2.95583 0.00312 0.011174 -0.000217 0.01675 -P 0.01823 0.01823 2.94288 0.005276 0.005276 -0.000214 -P 2.9251 0.00226 5.85948 -0.005711 0.009155 0.007539 -P 0.00226 2.9251 5.85948 0.009155 -0.005711 0.007539 -P 2.93159 5.86735 11.69231 -0.00362 -0.000447 0.012338 -P 0.02552 5.85603 2.93569 0.002382 -0.000381 0.002837 -P 5.86735 2.93159 11.69231 -0.000447 -0.00362 0.012338 -P 5.85603 0.02552 2.93569 -0.000381 0.002382 0.002837 -P 2.93491 5.86495 5.84629 0.002895 0.005284 0.009304 -P 5.86495 2.93491 5.84629 0.005284 0.002895 0.009304 -P 5.85158 5.85158 2.91727 0.007144 0.007144 0.001614 -P 2.96929 2.96929 8.74741 -0.006251 -0.006251 -0.003366 -P 2.93471 8.78808 2.89167 0.006184 -0.000288 0.005652 -P 8.78808 2.93471 2.89167 -0.000288 0.006184 0.005652 -P 2.93793 2.93793 2.92177 0.003072 0.003072 0.001497 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86638365 stress="-0.69226 2.78323 1.21837 2.78323 -0.69226 1.21837 1.21837 1.21837 1.30406" pbc="T T T" -In 10.42851 10.42851 10.45534 -0.008715 -0.008715 -0.014969 -In 10.32272 7.18916 7.16409 0.010853 -0.002281 -0.00456 -In 7.18916 10.32272 7.16409 -0.002281 0.010853 -0.00456 -In 7.22962 7.22962 10.3811 0.003227 0.003227 0.007839 -In 1.44894 10.2717 7.35036 0.004053 -0.00099 -0.000692 -In 1.47304 7.3479 10.23845 0.006346 -0.001623 0.002707 -In 10.2717 1.44894 7.35036 -0.00099 0.004053 -0.000692 -In 10.26172 7.3247 1.50324 -0.001382 0.000113 0.008589 -In 7.3479 1.47304 10.23845 -0.001623 0.006346 0.002707 -In 7.3247 10.26172 1.50324 0.000113 -0.001382 0.008589 -In 10.25702 10.25702 4.40204 -0.001306 -0.001306 -0.001756 -In 10.24833 4.39388 10.24608 -0.001825 -0.00357 0.002105 -In 4.39388 10.24833 10.24608 -0.00357 -0.001825 0.002105 -In 7.31677 7.31677 4.37707 -0.001136 -0.001136 0.000982 -In 7.31663 4.40044 7.32242 0.000285 0.002462 -0.001554 -In 4.40044 7.31663 7.32242 0.002462 0.000285 -0.001554 -In 1.56404 1.56404 10.26375 4.0e-6 4.0e-6 -0.001739 -In 1.49299 10.28174 1.47986 -0.003215 -0.000206 -0.001635 -In 10.28174 1.49299 1.47986 -0.000206 -0.003215 -0.001635 -In 1.50326 7.33427 4.36324 0.00628 -0.002101 -0.002654 -In 1.46681 4.40438 7.306 0.003324 0.002535 -0.008183 -In 7.33427 1.50326 4.36324 -0.002101 0.00628 -0.002654 -In 4.40438 1.46681 7.306 0.002535 0.003324 -0.008183 -In 7.31771 4.39218 1.46006 -0.002157 0.001416 0.003992 -In 4.39218 7.31771 1.46006 0.001416 -0.002157 0.003992 -In 10.27048 4.34488 4.34164 -0.000644 0.003221 -0.002755 -In 4.34488 10.27048 4.34164 0.003221 -0.000644 -0.002755 -In 4.38691 4.38691 10.24357 0.000334 0.000334 -0.003681 -In 1.48375 1.48375 4.40289 -0.002215 -0.002215 -0.005167 -In 1.48199 4.41522 1.4651 0.002076 -0.006529 0.003384 -In 4.41522 1.48199 1.4651 -0.006529 0.002076 0.003384 -In 4.39471 4.39471 4.39381 0.000314 0.000314 -0.001541 -P 9.67001 9.67001 8.25674 -0.00926 -0.00926 -0.004404 -P 8.14261 8.14261 8.26713 -0.012952 -0.012952 -0.000883 -P 0.12646 0.12646 8.83934 -0.002656 -0.002656 -0.002643 -P 0.05046 8.77563 0.06691 -0.006676 -0.004944 -0.000901 -P 8.77563 0.05046 0.06691 -0.004944 -0.006676 -0.000901 -P 0.05151 8.78602 5.82056 0.005572 0.003053 -0.005152 -P 0.00642 5.86493 8.79273 0.004566 -0.00218 0.002415 -P 8.78602 0.05151 5.82056 0.003053 0.005572 -0.005152 -P 8.81475 5.84895 0.0396 0.003122 -0.000114 0.008464 -P 5.86493 0.00642 8.79273 -0.00218 0.004566 0.002415 -P 5.84895 8.81475 0.0396 -0.000114 0.003122 0.008464 -P 8.77757 5.77474 5.761 0.002413 0.001282 0.002894 -P 5.77474 8.77757 5.761 0.001282 0.002413 0.002894 -P 5.82319 5.82319 8.79338 0.001434 0.001434 -0.000689 -P 2.93812 8.79479 8.77504 0.000431 -0.000941 0.000602 -P 8.79479 2.93812 8.77504 -0.000941 0.000431 0.000602 -P 8.79231 8.79231 2.94356 -0.000245 -0.000245 0.005416 -P 2.9554 0.02525 0.00402 0.002541 0.005211 0.007717 -P 0.02525 2.9554 0.00402 0.005211 0.002541 0.007717 -P 0.01826 0.01826 2.94247 0.000493 0.000493 0.00393 -P 2.92556 0.00234 5.85984 -0.002308 0.000916 -0.005899 -P 0.00234 2.92556 5.85984 0.000916 -0.002308 -0.005899 -P 2.93212 5.86688 11.69293 -0.000868 -0.004045 0.007387 -P 0.02569 5.85612 2.93675 0.002955 -0.003552 -0.002395 -P 5.86688 2.93212 11.69293 -0.004045 -0.000868 0.007387 -P 5.85612 0.02569 2.93675 -0.003552 0.002955 -0.002395 -P 2.93461 5.86557 5.84693 0.007119 0.003232 0.001107 -P 5.86557 2.93461 5.84693 0.003232 0.007119 0.001107 -P 5.8522 5.8522 2.917 0.002927 0.002927 0.003922 -P 2.96862 2.96862 8.74748 -0.002978 -0.002978 -0.007251 -P 2.93472 8.78861 2.89106 0.000369 -0.003015 -0.005045 -P 8.78861 2.93472 2.89106 -0.003015 0.000369 -0.005045 -P 2.93812 2.93812 2.92198 0.002151 0.002151 0.002762 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86657045 stress="-0.70014 2.85425 1.22082 2.85425 -0.70014 1.22082 1.22082 1.22082 1.28908" pbc="T T T" -In 10.42764 10.42764 10.45474 -0.007231 -0.007231 -0.021968 -In 10.32416 7.18919 7.16414 0.006533 -0.000654 -0.001779 -In 7.18919 10.32416 7.16414 -0.000654 0.006533 -0.001779 -In 7.22996 7.22996 10.38248 0.002869 0.002869 0.004884 -In 1.44958 10.27148 7.34988 0.003101 0.000292 0.00328 -In 1.47378 7.34706 10.23904 0.004781 0.001509 -0.001138 -In 10.27148 1.44958 7.34988 0.000292 0.003101 0.00328 -In 10.26176 7.3243 1.50427 -0.001439 0.003391 0.008666 -In 7.34706 1.47378 10.23904 0.001509 0.004781 -0.001138 -In 7.3243 10.26176 1.50427 0.003391 -0.001439 0.008666 -In 10.25675 10.25675 4.40225 0.001876 0.001876 -0.003079 -In 10.24856 4.39356 10.24629 0.000248 -0.003672 0.002942 -In 4.39356 10.24856 10.24629 -0.003672 0.000248 0.002942 -In 7.31652 7.31652 4.37753 0.000265 0.000265 0.003032 -In 7.31695 4.40053 7.32199 0.000408 0.003719 0.003642 -In 4.40053 7.31695 7.32199 0.003719 0.000408 0.003642 -In 1.56355 1.56355 10.26377 0.00084 0.00084 -0.003751 -In 1.49202 10.28192 1.47868 -0.000278 -0.004232 0.004229 -In 10.28192 1.49202 1.47868 -0.004232 -0.000278 0.004229 -In 1.50376 7.33437 4.36253 0.006935 -0.000189 0.001807 -In 1.46664 4.40445 7.30546 0.007627 -0.000577 -0.003512 -In 7.33437 1.50376 4.36253 -0.000189 0.006935 0.001807 -In 4.40445 1.46664 7.30546 -0.000577 0.007627 -0.003512 -In 7.31757 4.39225 1.45973 0.000295 0.000437 0.00825 -In 4.39225 7.31757 1.45973 0.000437 0.000295 0.00825 -In 10.26931 4.34521 4.34096 0.008816 -0.000979 0.004418 -In 4.34521 10.26931 4.34096 -0.000979 0.008816 0.004418 -In 4.38725 4.38725 10.24244 -0.003805 -0.003805 -9.6e-5 -In 1.48341 1.48341 4.40325 0.00115 0.00115 -0.007372 -In 1.48169 4.41558 1.46497 0.005562 -0.009284 0.009549 -In 4.41558 1.48169 1.46497 -0.009284 0.005562 0.009549 -In 4.39511 4.39511 4.39408 -0.001306 -0.001306 -0.001804 -P 9.66918 9.66918 8.25531 -0.010624 -0.010624 0.001262 -P 8.14149 8.14149 8.267 -0.011308 -0.011308 -0.003057 -P 0.12637 0.12637 8.83849 -0.006651 -0.006651 0.0019 -P 0.04996 8.77466 0.06664 -0.00789 -0.001887 -0.002036 -P 8.77466 0.04996 0.06664 -0.001887 -0.00789 -0.002036 -P 0.05215 8.78621 5.82021 0.006026 0.001232 -0.006987 -P 0.00715 5.86432 8.79289 0.001926 0.000676 0.004626 -P 8.78621 0.05215 5.82021 0.001232 0.006026 -0.006987 -P 8.81558 5.84857 0.0405 -0.00078 0.00192 0.003616 -P 5.86432 0.00715 8.79289 0.000676 0.001926 0.004626 -P 5.84857 8.81558 0.0405 0.00192 -0.00078 0.003616 -P 8.7781 5.77507 5.76132 0.000694 0.004124 0.004047 -P 5.77507 8.7781 5.76132 0.004124 0.000694 0.004047 -P 5.8235 5.8235 8.79327 0.005166 0.005166 -0.001 -P 2.93836 8.79477 8.77536 -0.001553 -0.002659 0.000338 -P 8.79477 2.93836 8.77536 -0.002659 -0.001553 0.000338 -P 8.79204 8.79204 2.94436 0.000308 0.000308 0.001711 -P 2.9551 0.02577 0.00464 0.00443 0.001114 0.00155 -P 0.02577 2.9551 0.00464 0.001114 0.00443 0.00155 -P 0.01829 0.01829 2.94219 -0.002771 -0.002771 0.006792 -P 2.92588 0.0024 5.86009 -2.6e-5 -0.00472 -0.015083 -P 0.0024 2.92588 5.86009 -0.00472 -2.6e-5 -0.015083 -P 2.93249 5.86656 11.69335 0.001014 -0.006501 0.004014 -P 0.02581 5.85618 2.93749 0.003323 -0.00574 -0.005977 -P 5.86656 2.93249 11.69335 -0.006501 0.001014 0.004014 -P 5.85618 0.02581 2.93749 -0.00574 0.003323 -0.005977 -P 2.93441 5.86599 5.84737 0.010015 0.001827 -0.004498 -P 5.86599 2.93441 5.84737 0.001827 0.010015 -0.004498 -P 5.85263 5.85263 2.91681 2.4e-5 2.4e-5 0.005535 -P 2.96815 2.96815 8.74753 -0.000706 -0.000706 -0.009883 -P 2.93472 8.78898 2.89063 -0.003606 -0.004936 -0.012343 -P 8.78898 2.93472 2.89063 -0.004936 -0.003606 -0.012343 -P 2.93826 2.93826 2.92213 0.00153 0.00153 0.003655 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.8670142 stress="-0.718 2.82002 1.18733 2.82002 -0.718 1.18733 1.18733 1.18733 1.3007" pbc="T T T" -In 10.42626 10.42626 10.45219 -0.005839 -0.005839 -0.002416 -In 10.32591 7.18914 7.16401 0.00457 0.004245 0.002085 -In 7.18914 10.32591 7.16401 0.004245 0.00457 0.002085 -In 7.2305 7.2305 10.38404 0.00177 0.00177 0.003882 -In 1.45038 10.27133 7.3498 0.001109 0.002057 0.00092 -In 1.47481 7.34654 10.23941 0.0001 0.000536 0.003848 -In 10.27133 1.45038 7.3498 0.002057 0.001109 0.00092 -In 10.26167 7.3243 1.5059 0.000333 0.001588 0.002979 -In 7.34654 1.47481 10.23941 0.000536 0.0001 0.003848 -In 7.3243 10.26167 1.5059 0.001588 0.000333 0.002979 -In 10.25671 10.25671 4.40212 0.001823 0.001823 0.00088 -In 10.24877 4.39296 10.24673 1.5e-5 0.001016 0.003427 -In 4.39296 10.24877 10.24673 0.001016 1.5e-5 0.003427 -In 7.31635 7.31635 4.37817 0.001772 0.001772 0.004894 -In 7.31725 4.40095 7.32198 0.001192 0.005208 0.005732 -In 4.40095 7.31725 7.32198 0.005208 0.001192 0.005732 -In 1.56324 1.56324 10.26343 -0.001078 -0.001078 -0.003032 -In 1.49122 10.28167 1.47813 -0.003912 -0.003014 2.1e-5 -In 10.28167 1.49122 1.47813 -0.003014 -0.003912 2.1e-5 -In 1.5048 7.33443 4.36214 0.004161 -0.001737 -0.000569 -In 1.46723 4.40445 7.3047 0.001632 0.000144 -0.004524 -In 7.33443 1.5048 4.36214 -0.001737 0.004161 -0.000569 -In 4.40445 1.46723 7.3047 0.000144 0.001632 -0.004524 -In 7.31748 4.39235 1.46025 -0.002098 0.002522 0.002156 -In 4.39235 7.31748 1.46025 0.002522 -0.002098 0.002156 -In 10.26921 4.34539 4.34083 0.000815 -0.001682 -0.001225 -In 4.34539 10.26921 4.34083 -0.001682 0.000815 -0.001225 -In 4.38717 4.38717 10.24153 -0.002322 -0.002322 -0.000731 -In 1.48325 1.48325 4.40284 0.001305 0.001305 -0.005991 -In 1.48197 4.41498 1.46577 0.005766 -0.005844 0.005679 -In 4.41498 1.48197 1.46577 -0.005844 0.005766 0.005679 -In 4.39531 4.39531 4.39413 0.000669 0.000669 -0.001449 -P 9.66752 9.66752 8.25429 -0.017327 -0.017327 -0.011838 -P 8.13954 8.13954 8.26662 -0.007779 -0.007779 -0.006088 -P 0.12566 0.12566 8.83799 -0.002555 -0.002555 0.001145 -P 0.04882 8.77371 0.06623 -0.005472 0.004742 -0.004775 -P 8.77371 0.04882 0.06623 0.004742 -0.005472 -0.004775 -P 0.05322 8.78647 5.81928 0.00428 2.9e-5 -0.003878 -P 0.00791 5.8639 8.79345 0.001051 -0.000989 0.001428 -P 8.78647 0.05322 5.81928 2.9e-5 0.00428 -0.003878 -P 8.81617 5.84846 0.04155 -0.00255 0.001095 0.000923 -P 5.8639 0.00791 8.79345 -0.000989 0.001051 0.001428 -P 5.84846 8.81617 0.04155 0.001095 -0.00255 0.000923 -P 8.77858 5.77571 5.76196 0.002653 0.001585 0.001346 -P 5.77571 8.77858 5.76196 0.001585 0.002653 0.001346 -P 5.82423 5.82423 8.79309 0.001691 0.001691 0.006023 -P 2.9384 8.7945 8.77564 0.000773 -0.000916 -0.000274 -P 8.7945 2.9384 8.77564 -0.000916 0.000773 -0.000274 -P 8.79185 8.79185 2.94515 0.000173 0.000173 0.003659 -P 2.95528 0.02629 0.00527 -0.001876 -0.001048 -0.001657 -P 0.02629 2.95528 0.00527 -0.001048 -0.001876 -0.001657 -P 0.01804 0.01804 2.94261 -0.002018 -0.002018 -5.2e-5 -P 2.92613 0.002 5.85887 -0.001126 0.000493 -0.006025 -P 0.002 2.92613 5.85887 0.000493 -0.001126 -0.006025 -P 2.93288 5.86569 11.69407 0.002034 -0.004573 0.001318 -P 0.02622 5.85569 2.93751 0.00424 -0.001822 -0.001163 -P 5.86569 2.93288 11.69407 -0.004573 0.002034 0.001318 -P 5.85569 0.02622 2.93751 -0.001822 0.00424 -0.001163 -P 2.93519 5.8665 5.84729 0.008065 0.000507 -0.00442 -P 5.8665 2.93519 5.84729 0.000507 0.008065 -0.00442 -P 5.85297 5.85297 2.91719 -0.001746 -0.001746 0.006156 -P 2.96771 2.96771 8.74664 0.000468 0.000468 -0.005658 -P 2.93438 8.7888 2.88913 0.000479 0.000784 -0.001514 -P 8.7888 2.93438 2.88913 0.000784 0.000479 -0.001514 -P 2.93851 2.93851 2.92259 -0.000169 -0.000169 0.006942 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86723839 stress="-0.74297 2.77522 1.14249 2.77522 -0.74297 1.14249 1.14249 1.14249 1.31508" pbc="T T T" -In 10.42439 10.42439 10.44871 -0.003689 -0.003689 0.024406 -In 10.32832 7.18909 7.16384 0.001881 0.010866 0.007239 -In 7.18909 10.32832 7.16384 0.010866 0.001881 0.007239 -In 7.23124 7.23124 10.38617 0.000335 0.000335 0.002493 -In 1.45148 10.27113 7.3497 -0.001704 0.004543 -0.002121 -In 1.47623 7.34583 10.23991 -0.00618 -0.000793 0.010636 -In 10.27113 1.45148 7.3497 0.004543 -0.001704 -0.002121 -In 10.26153 7.3243 1.50813 0.002735 -0.000755 -0.004878 -In 7.34583 1.47623 10.23991 -0.000793 -0.00618 0.010636 -In 7.3243 10.26153 1.50813 -0.000755 0.002735 -0.004878 -In 10.25666 10.25666 4.40194 0.001806 0.001806 0.006187 -In 10.24906 4.39214 10.24733 -0.000378 0.007404 0.004067 -In 4.39214 10.24906 10.24733 0.007404 -0.000378 0.004067 -In 7.31611 7.31611 4.37906 0.003862 0.003862 0.007447 -In 7.31765 4.40152 7.32197 0.002192 0.0073 0.008736 -In 4.40152 7.31765 7.32197 0.0073 0.002192 0.008736 -In 1.56281 1.56281 10.26297 -0.00356 -0.00356 -0.002155 -In 1.49013 10.28132 1.47739 -0.00889 -0.001416 -0.005674 -In 10.28132 1.49013 1.47739 -0.001416 -0.00889 -0.005674 -In 1.50622 7.33451 4.36161 0.000295 -0.003876 -0.003638 -In 1.46803 4.40446 7.30366 -0.006352 0.001098 -0.005858 -In 7.33451 1.50622 4.36161 -0.003876 0.000295 -0.003638 -In 4.40446 1.46803 7.30366 0.001098 -0.006352 -0.005858 -In 7.31737 4.39248 1.46095 -0.00531 0.005364 -0.005849 -In 4.39248 7.31737 1.46095 0.005364 -0.00531 -0.005849 -In 10.26907 4.34563 4.34066 -0.009967 -0.002568 -0.008901 -In 4.34563 10.26907 4.34066 -0.002568 -0.009967 -0.008901 -In 4.38705 4.38705 10.24029 -0.000372 -0.000372 -0.001689 -In 1.48303 1.48303 4.40228 0.001644 0.001644 -0.004419 -In 1.48236 4.41417 1.46687 0.006197 -0.001346 0.000468 -In 4.41417 1.48236 1.46687 -0.001346 0.006197 0.000468 -In 4.39558 4.39558 4.3942 0.003196 0.003196 -0.001099 -P 9.66526 9.66526 8.2529 -0.026553 -0.026553 -0.029831 -P 8.13686 8.13686 8.26609 -0.002984 -0.002984 -0.010042 -P 0.1247 0.1247 8.83731 0.003014 0.003014 8.9e-5 -P 0.04727 8.77242 0.06568 -0.00217 0.013738 -0.008543 -P 8.77242 0.04727 0.06568 0.013738 -0.00217 -0.008543 -P 0.05468 8.78684 5.818 0.001891 -0.001637 0.000344 -P 0.00895 5.86332 8.79421 -0.000159 -0.003247 -0.002971 -P 8.78684 0.05468 5.818 -0.001637 0.001891 0.000344 -P 8.81697 5.8483 0.043 -0.004997 -1.9e-5 -0.002788 -P 5.86332 0.00895 8.79421 -0.003247 -0.000159 -0.002971 -P 5.8483 8.81697 0.043 -1.9e-5 -0.004997 -0.002788 -P 8.77924 5.77659 5.76283 0.005308 -0.001841 -0.00232 -P 5.77659 8.77924 5.76283 -0.001841 0.005308 -0.00232 -P 5.82523 5.82523 8.79285 -0.003066 -0.003066 0.01554 -P 2.93846 8.79413 8.77603 0.003926 0.001452 -0.00112 -P 8.79413 2.93846 8.77603 0.001452 0.003926 -0.00112 -P 8.7916 8.7916 2.94624 -1.5e-5 -1.5e-5 0.006271 -P 2.95553 0.027 0.00614 -0.010495 -0.004029 -0.006078 -P 0.027 2.95553 0.00614 -0.004029 -0.010495 -0.006078 -P 0.01772 0.01772 2.94318 -0.001007 -0.001007 -0.009408 -P 2.92647 0.00146 5.8572 -0.002643 0.007597 0.006283 -P 0.00146 2.92647 5.8572 0.007597 -0.002643 0.006283 -P 2.93341 5.8645 11.69505 0.00345 -0.001982 -0.002405 -P 0.02678 5.85501 2.93754 0.005478 0.003494 0.005408 -P 5.8645 2.93341 11.69505 -0.001982 0.00345 -0.002405 -P 5.85501 0.02678 2.93754 0.003494 0.005478 0.005408 -P 2.93626 5.86719 5.84719 0.005383 -0.001326 -0.00436 -P 5.86719 2.93626 5.84719 -0.001326 0.005383 -0.00436 -P 5.85343 5.85343 2.9177 -0.004179 -0.004179 0.006967 -P 2.96711 2.96711 8.74542 0.002058 0.002058 7.3e-5 -P 2.93392 8.78856 2.88709 0.005969 0.008545 0.013208 -P 8.78856 2.93392 2.88709 0.008545 0.005969 0.013208 -P 2.93885 2.93885 2.92322 -0.002511 -0.002511 0.011402 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86744577 stress="-0.73616 2.7638 1.12005 2.7638 -0.73616 1.12005 1.12005 1.12005 1.29178" pbc="T T T" -In 10.42352 10.42352 10.44798 -0.003521 -0.003521 0.013469 -In 10.32935 7.18937 7.16397 0.001295 0.009977 0.00692 -In 7.18937 10.32935 7.16397 0.009977 0.001295 0.00692 -In 7.23155 7.23155 10.3871 0.000328 0.000328 -0.000959 -In 1.45188 10.27118 7.3496 -0.002195 0.004578 -0.00247 -In 1.47664 7.34552 10.24041 -0.006858 -0.000795 0.009478 -In 10.27118 1.45188 7.3496 0.004578 -0.002195 -0.00247 -In 10.26156 7.32428 1.5089 0.003377 -0.001021 -0.0068 -In 7.34552 1.47664 10.24041 -0.000795 -0.006858 0.009478 -In 7.32428 10.26156 1.5089 -0.001021 0.003377 -0.0068 -In 10.25669 10.25669 4.40204 0.001919 0.001919 0.007402 -In 10.24916 4.39201 10.24769 -0.000565 0.007936 0.003028 -In 4.39201 10.24916 10.24769 0.007936 -0.000565 0.003028 -In 7.31612 7.31612 4.37963 0.003559 0.003559 0.007803 -In 7.31788 4.40196 7.32222 0.001733 0.007291 0.008338 -In 4.40196 7.31788 7.32222 0.007291 0.001733 0.008338 -In 1.56254 1.56254 10.26272 -0.002819 -0.002819 -0.002829 -In 1.48943 10.28114 1.47692 -0.007266 -0.00113 -0.005438 -In 10.28114 1.48943 1.47692 -0.00113 -0.007266 -0.005438 -In 1.50681 7.33444 4.36129 8.0e-5 -0.003337 -0.002906 -In 1.46818 4.40449 7.30307 -0.006374 0.001592 -0.005554 -In 7.33444 1.50681 4.36129 -0.003337 8.0e-5 -0.002906 -In 4.40449 1.46818 7.30307 0.001592 -0.006374 -0.005554 -In 7.31717 4.39269 1.46107 -0.005144 0.004575 -0.005943 -In 4.39269 7.31717 1.46107 0.004575 -0.005144 -0.005943 -In 10.26874 4.34566 4.34034 -0.00859 -0.002109 -0.007629 -In 4.34566 10.26874 4.34034 -0.002109 -0.00859 -0.007629 -In 4.387 4.387 10.23974 -0.000872 -0.000872 -0.001823 -In 1.48299 1.48299 4.40193 0.000317 0.000317 -0.002444 -In 1.48269 4.41381 1.46733 0.004389 -0.00093 -0.001944 -In 4.41381 1.48269 1.46733 -0.00093 0.004389 -0.001944 -In 4.39578 4.39578 4.3942 0.002882 0.002882 -0.000195 -P 9.66358 9.66358 8.2515 -0.016508 -0.016508 -0.02109 -P 8.13569 8.13569 8.2656 -0.011067 -0.011067 -0.008176 -P 0.12439 0.12439 8.83703 0.001032 0.001032 0.001137 -P 0.04657 8.77228 0.06521 -0.000767 0.011271 -0.006799 -P 8.77228 0.04657 0.06521 0.011271 -0.000767 -0.006799 -P 0.05533 8.78694 5.81749 0.00219 -0.001948 0.001117 -P 0.00937 5.86299 8.79444 -0.000503 -0.002363 -0.003167 -P 8.78694 0.05533 5.81749 -0.001948 0.00219 0.001117 -P 8.81716 5.84824 0.04351 -0.004343 0.000485 -0.002963 -P 5.86299 0.00937 8.79444 -0.002363 -0.000503 -0.003167 -P 5.84824 8.81716 0.04351 0.000485 -0.004343 -0.002963 -P 8.77966 5.77689 5.76312 0.006121 -0.001477 -0.001483 -P 5.77689 8.77966 5.76312 -0.001477 0.006121 -0.001483 -P 5.82555 5.82555 8.79319 -0.003628 -0.003628 0.016498 -P 2.9386 8.79402 8.77616 0.003261 0.002096 0.000263 -P 8.79402 2.9386 8.77616 0.002096 0.003261 0.000263 -P 8.7915 8.7915 2.94686 0.000468 0.000468 0.004877 -P 2.95534 0.02718 0.00633 -0.010649 -0.004159 -0.005762 -P 0.02718 2.95534 0.00633 -0.004159 -0.010649 -0.005762 -P 0.01755 0.01755 2.94315 -0.000667 -0.000667 -0.010343 -P 2.92653 0.00145 5.8567 -0.002199 0.007224 0.007322 -P 0.00145 2.92653 5.8567 0.007224 -0.002199 0.007322 -P 2.93372 5.86396 11.69538 0.00299 -0.000631 -0.00298 -P 0.02716 5.85484 2.9377 0.004432 0.004001 0.005251 -P 5.86396 2.93372 11.69538 -0.000631 0.00299 -0.00298 -P 5.85484 0.02716 2.9377 0.004001 0.004432 0.005251 -P 2.93685 5.86744 5.84703 0.003851 -0.000793 -0.002126 -P 5.86744 2.93685 5.84703 -0.000793 0.003851 -0.002126 -P 5.8535 5.8535 2.91811 -0.002854 -0.002854 0.005789 -P 2.96693 2.96693 8.74492 0.001787 0.001787 0.00163 -P 2.9339 8.78871 2.88662 0.005237 0.007915 0.011707 -P 8.78871 2.9339 2.88662 0.007915 0.005237 0.011707 -P 2.93892 2.93892 2.92379 -0.002107 -0.002107 0.010336 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86776274 stress="-0.71562 2.73145 1.05321 2.73145 -0.71562 1.05321 1.05321 1.05321 1.22194" pbc="T T T" -In 10.42092 10.42092 10.44579 -0.002563 -0.002563 -0.018915 -In 10.33244 7.19022 7.16437 -0.000626 0.007044 0.005796 -In 7.19022 10.33244 7.16437 0.007044 -0.000626 0.005796 -In 7.23248 7.23248 10.38991 0.000325 0.000325 -0.011547 -In 1.45307 10.27132 7.3493 -0.00394 0.004636 -0.003346 -In 1.47785 7.34458 10.24192 -0.008934 -0.000715 0.005733 -In 10.27132 1.45307 7.3493 0.004636 -0.00394 -0.003346 -In 10.26163 7.32422 1.51122 0.00529 -0.001807 -0.01298 -In 7.34458 1.47785 10.24192 -0.000715 -0.008934 0.005733 -In 7.32422 10.26163 1.51122 -0.001807 0.00529 -0.01298 -In 10.25678 10.25678 4.40235 0.00219 0.00219 0.010826 -In 10.24948 4.39164 10.24876 -0.001131 0.009442 -0.000253 -In 4.39164 10.24948 10.24876 0.009442 -0.001131 -0.000253 -In 7.31616 7.31616 4.38134 0.002609 0.002609 0.008743 -In 7.31856 4.40328 7.32295 0.000172 0.006969 0.006926 -In 4.40328 7.31856 7.32295 0.006969 0.000172 0.006926 -In 1.56172 1.56172 10.26198 -0.000537 -0.000537 -0.004747 -In 1.48734 10.28059 1.47553 -0.002202 -2.3e-5 -0.004577 -In 10.28059 1.48734 1.47553 -2.3e-5 -0.002202 -0.004577 -In 1.50858 7.33421 4.36033 -0.000898 -0.001623 -0.000485 -In 1.46862 4.40459 7.30131 -0.006419 0.003046 -0.004195 -In 7.33421 1.50858 4.36033 -0.001623 -0.000898 -0.000485 -In 4.40459 1.46862 7.30131 0.003046 -0.006419 -0.004195 -In 7.31658 4.3933 1.46144 -0.004369 0.001998 -0.006137 -In 4.3933 7.31658 1.46144 0.001998 -0.004369 -0.006137 -In 10.26773 4.34573 4.33938 -0.004384 -0.000527 -0.00371 -In 4.34573 10.26773 4.33938 -0.000527 -0.004384 -0.00371 -In 4.38682 4.38682 10.23808 -0.002287 -0.002287 -0.00201 -In 1.48285 1.48285 4.40087 -0.003751 -0.003751 0.003685 -In 1.48369 4.4127 1.46871 -0.001321 0.000642 -0.009481 -In 4.4127 1.48369 1.46871 0.000642 -0.001321 -0.009481 -In 4.39637 4.39637 4.39419 0.001898 0.001898 0.002636 -P 9.65857 9.65857 8.24727 0.013668 0.013668 0.004919 -P 8.13217 8.13217 8.2641 -0.035373 -0.035373 -0.002346 -P 0.12347 0.12347 8.83621 -0.004814 -0.004814 0.004221 -P 0.04448 8.77186 0.06381 0.003488 0.003923 -0.001526 -P 8.77186 0.04448 0.06381 0.003923 0.003488 -0.001526 -P 0.05728 8.78725 5.81596 0.00303 -0.002849 0.003501 -P 0.01062 5.86202 8.79512 -0.001584 0.000332 -0.00377 -P 8.78725 0.05728 5.81596 -0.002849 0.00303 0.003501 -P 8.81772 5.84804 0.04503 -0.002399 0.002033 -0.003564 -P 5.86202 0.01062 8.79512 0.000332 -0.001584 -0.00377 -P 5.84804 8.81772 0.04503 0.002033 -0.002399 -0.003564 -P 8.78091 5.77781 5.76399 0.008455 -0.00038 0.00099 -P 5.77781 8.78091 5.76399 -0.00038 0.008455 0.00099 -P 5.82651 5.82651 8.7942 -0.005346 -0.005346 0.019364 -P 2.939 8.7937 8.77655 0.001345 0.00404 0.004407 -P 8.7937 2.939 8.77655 0.00404 0.001345 0.004407 -P 8.79119 8.79119 2.94871 0.00193 0.00193 0.000678 -P 2.95475 0.0277 0.00688 -0.011146 -0.004557 -0.00485 -P 0.0277 2.95475 0.00688 -0.004557 -0.011146 -0.00485 -P 0.01706 0.01706 2.94305 0.000363 0.000363 -0.01321 -P 2.92672 0.00143 5.85519 -0.000864 0.00616 0.010537 -P 0.00143 2.92672 5.85519 0.00616 -0.000864 0.010537 -P 2.93466 5.86234 11.69637 0.001625 0.003472 -0.004693 -P 0.0283 5.85431 2.93819 0.001321 0.005594 0.004801 -P 5.86234 2.93466 11.69637 0.003472 0.001625 -0.004693 -P 5.85431 0.0283 2.93819 0.005594 0.001321 0.004801 -P 2.93861 5.86818 5.84653 -0.000791 0.000765 0.004516 -P 5.86818 2.93861 5.84653 0.000765 -0.000791 0.004516 -P 5.85372 5.85372 2.91932 0.001067 0.001067 0.002198 -P 2.96637 2.96637 8.74344 0.001017 0.001017 0.006345 -P 2.93385 8.78914 2.88524 0.003081 0.006058 0.007341 -P 8.78914 2.93385 2.88524 0.006058 0.003081 0.007341 -P 2.93913 2.93913 2.92552 -0.000869 -0.000869 0.007196 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86805426 stress="-0.74155 2.74378 1.03636 2.74378 -0.74155 1.03637 1.03636 1.03637 1.23996" pbc="T T T" -In 10.4199 10.4199 10.44418 -0.001777 -0.001777 -0.013544 -In 10.33348 7.19084 7.16477 -0.003262 0.007758 0.007012 -In 7.19084 10.33348 7.16477 0.007758 -0.003262 0.007012 -In 7.23282 7.23282 10.39037 -0.000751 -0.000751 -0.002342 -In 1.45331 10.27157 7.34905 -0.001818 0.002264 -0.001176 -In 1.47786 7.34422 10.2427 -0.006122 0.00039 0.000464 -In 10.27157 1.45331 7.34905 0.002264 -0.001818 -0.001176 -In 10.26189 7.32412 1.51143 0.00348 -6.2e-5 -0.00991 -In 7.34422 1.47786 10.2427 0.00039 -0.006122 0.000464 -In 7.32412 10.26189 1.51143 -6.2e-5 0.00348 -0.00991 -In 10.25691 10.25691 4.40295 0.002284 0.002284 0.007601 -In 10.24954 4.39193 10.24912 -0.000426 0.006233 -0.001076 -In 4.39193 10.24954 10.24912 0.006233 -0.000426 -0.001076 -In 7.31629 7.31629 4.38233 0.0026 0.0026 0.006641 -In 7.3188 4.40405 7.32351 0.000479 0.005021 0.006138 -In 4.40405 7.3188 7.32351 0.005021 0.000479 0.006138 -In 1.56141 1.56141 10.26151 5.3e-5 5.3e-5 -0.004912 -In 1.48652 10.2804 1.47484 0.001634 -0.000998 -0.00185 -In 10.2804 1.48652 1.47484 -0.000998 0.001634 -0.00185 -In 1.50915 7.33406 4.35997 0.001095 2.8e-5 0.001323 -In 1.46848 4.40476 7.30051 -0.001965 0.00257 -0.000244 -In 7.33406 1.50915 4.35997 2.8e-5 0.001095 0.001323 -In 4.40476 1.46848 7.30051 0.00257 -0.001965 -0.000244 -In 7.31617 4.39361 1.46129 -0.001403 -3.2e-5 -0.002469 -In 4.39361 7.31617 1.46129 -3.2e-5 -0.001403 -0.002469 -In 10.26718 4.34574 4.33888 0.002864 -0.000153 0.001192 -In 4.34574 10.26718 4.33888 -0.000153 0.002864 0.001192 -In 4.38666 4.38666 10.23741 -0.004583 -0.004583 0.001598 -In 1.48264 1.48264 4.40067 -0.004751 -0.004751 0.003768 -In 1.48397 4.41235 1.46875 -0.003414 -0.000732 -0.008409 -In 4.41235 1.48397 1.46875 -0.000732 -0.003414 -0.008409 -In 4.39667 4.39667 4.39431 0.000713 0.000713 0.003499 -P 9.65745 9.65745 8.24603 -0.004664 -0.004664 0.000657 -P 8.12936 8.12936 8.26348 -0.015923 -0.015923 -0.011543 -P 0.12293 0.12293 8.83611 -0.004596 -0.004596 0.001753 -P 0.04392 8.77189 0.06325 0.001677 0.002471 -0.001288 -P 8.77189 0.04392 0.06325 0.002471 0.001677 -0.001288 -P 0.05809 8.78722 5.81559 0.003363 -0.001926 0.0033 -P 0.01099 5.86169 8.79519 -0.001166 0.002108 -0.0023 -P 8.78722 0.05809 5.81559 -0.001926 0.003363 0.0033 -P 8.8178 5.84807 0.0454 -0.002416 0.003104 -0.003399 -P 5.86169 0.01099 8.79519 0.002108 -0.001166 -0.0023 -P 5.84807 8.8178 0.0454 0.003104 -0.002416 -0.003399 -P 8.78173 5.77812 5.76433 0.006321 0.001125 0.003921 -P 5.77812 8.78173 5.76433 0.001125 0.006321 0.003921 -P 5.82661 5.82661 8.79543 -0.004875 -0.004875 0.012378 -P 2.93921 8.79377 8.77688 -0.001379 0.003205 0.005015 -P 8.79377 2.93921 8.77688 0.003205 -0.001379 0.005015 -P 8.79117 8.79117 2.94938 0.002637 0.002637 -0.003007 -P 2.95404 0.02768 0.00685 -0.005829 -0.003835 -0.004694 -P 0.02768 2.95404 0.00685 -0.003835 -0.005829 -0.004694 -P 0.01691 0.01691 2.94242 -0.000321 -0.000321 -0.007735 -P 2.92675 0.0017 5.85514 0.00023 0.001658 0.005728 -P 0.0017 2.92675 5.85514 0.001658 0.00023 0.005728 -P 2.93506 5.86193 11.69651 -2.7e-5 0.003224 -0.004586 -P 0.02876 5.85438 2.93858 -0.000304 0.002996 0.000601 -P 5.86193 2.93506 11.69651 0.003224 -2.7e-5 -0.004586 -P 5.85438 0.02876 2.93858 0.002996 -0.000304 0.000601 -P 2.93918 5.86847 5.84657 -0.000714 0.002359 0.006501 -P 5.86847 2.93918 5.84657 0.002359 -0.000714 0.006501 -P 5.85384 5.85384 2.91984 0.003056 0.003056 0.001096 -P 2.96622 2.96622 8.74321 -0.000286 -0.000286 0.002198 -P 2.93397 8.78956 2.88509 0.000411 0.001363 3.4e-5 -P 8.78956 2.93397 2.88509 0.001363 0.000411 3.4e-5 -P 2.93916 2.93916 2.92645 -0.000262 -0.000262 0.002241 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86820151 stress="-0.78553 2.75923 1.01278 2.75923 -0.78553 1.01278 1.01278 1.01278 1.25538" pbc="T T T" -In 10.41851 10.41851 10.44197 -0.000654 -0.000654 -0.006195 -In 10.33491 7.19167 7.16531 -0.007008 0.008722 0.008691 -In 7.19167 10.33491 7.16531 0.008722 -0.007008 0.008691 -In 7.23328 7.23328 10.39098 -0.002196 -0.002196 0.010013 -In 1.45363 10.27192 7.3487 0.000804 -0.000949 0.001821 -In 1.47789 7.34373 10.24376 -0.002441 0.001942 -0.006762 -In 10.27192 1.45363 7.3487 -0.000949 0.000804 0.001821 -In 10.26225 7.32397 1.51173 0.001117 0.002299 -0.006056 -In 7.34373 1.47789 10.24376 0.001942 -0.002441 -0.006762 -In 7.32397 10.26225 1.51173 0.002299 0.001117 -0.006056 -In 10.25708 10.25708 4.40376 0.002445 0.002445 0.003255 -In 10.24962 4.39234 10.24962 0.000495 0.002051 -0.002292 -In 4.39234 10.24962 10.24962 0.002051 0.000495 -0.002292 -In 7.31647 7.31647 4.38368 0.002638 0.002638 0.003769 -In 7.31913 4.4051 7.32428 0.000819 0.002288 0.00508 -In 4.4051 7.31913 7.32428 0.002288 0.000819 0.00508 -In 1.56099 1.56099 10.26086 0.000894 0.000894 -0.005096 -In 1.4854 10.28014 1.4739 0.006966 -0.002255 0.00193 -In 10.28014 1.4854 1.4739 -0.002255 0.006966 0.00193 -In 1.50993 7.33385 4.35949 0.003662 0.002299 0.003883 -In 1.46829 4.405 7.29941 0.003986 0.001971 0.005293 -In 7.33385 1.50993 4.35949 0.002299 0.003662 0.003883 -In 4.405 1.46829 7.29941 0.001971 0.003986 0.005293 -In 7.31562 4.39402 1.46108 0.002578 -0.00276 0.002451 -In 4.39402 7.31562 1.46108 -0.00276 0.002578 0.002451 -In 10.26644 4.34574 4.33819 0.012752 0.000406 0.007897 -In 4.34574 10.26644 4.33819 0.000406 0.012752 0.007897 -In 4.38644 4.38644 10.23651 -0.007729 -0.007729 0.006723 -In 1.48235 1.48235 4.4004 -0.00614 -0.00614 0.004077 -In 1.48436 4.41186 1.46882 -0.006329 -0.002482 -0.007163 -In 4.41186 1.48436 1.46882 -0.002482 -0.006329 -0.007163 -In 4.39707 4.39707 4.39446 -0.000995 -0.000995 0.004772 -P 9.65592 9.65592 8.24434 -0.029343 -0.029343 -0.005215 -P 8.12551 8.12551 8.26263 0.010296 0.010296 -0.024133 -P 0.1222 0.1222 8.83598 -0.004344 -0.004344 -0.001608 -P 0.04315 8.77193 0.0625 -0.000807 0.000448 -0.000998 -P 8.77193 0.04315 0.0625 0.000448 -0.000807 -0.000998 -P 0.0592 8.78719 5.81508 0.003833 -0.000633 0.003025 -P 0.01148 5.86125 8.79528 -0.000601 0.004513 -0.000265 -P 8.78719 0.0592 5.81508 -0.000633 0.003833 0.003025 -P 8.81792 5.8481 0.0459 -0.002368 0.004561 -0.003202 -P 5.86125 0.01148 8.79528 0.004513 -0.000601 -0.000265 -P 5.8481 8.81792 0.0459 0.004561 -0.002368 -0.003202 -P 8.78284 5.77853 5.7648 0.003454 0.003206 0.007968 -P 5.77853 8.78284 5.7648 0.003206 0.003454 0.007968 -P 5.82673 5.82673 8.79711 -0.004208 -0.004208 0.00288 -P 2.93948 8.79386 8.77733 -0.005094 0.002079 0.005859 -P 8.79386 2.93948 8.77733 0.002079 -0.005094 0.005859 -P 8.79114 8.79114 2.9503 0.003608 0.003608 -0.008031 -P 2.95308 0.02765 0.00681 0.001453 -0.002821 -0.004464 -P 0.02765 2.95308 0.00681 -0.002821 0.001453 -0.004464 -P 0.0167 0.0167 2.94156 -0.001233 -0.001233 -0.000237 -P 2.92679 0.00207 5.85508 0.001701 -0.004467 -0.000799 -P 0.00207 2.92679 5.85508 -0.004467 0.001701 -0.000799 -P 2.9356 5.86138 11.69669 -0.002279 0.00288 -0.004427 -P 0.02938 5.85447 2.93911 -0.002515 -0.000549 -0.00514 -P 5.86138 2.9356 11.69669 0.00288 -0.002279 -0.004427 -P 5.85447 0.02938 2.93911 -0.000549 -0.002515 -0.00514 -P 2.93997 5.86886 5.84661 -0.000601 0.004562 0.009278 -P 5.86886 2.93997 5.84661 0.004562 -0.000601 0.009278 -P 5.85401 5.85401 2.92055 0.00582 0.00582 -0.000394 -P 2.96602 2.96602 8.7429 -0.002088 -0.002088 -0.003394 -P 2.93413 8.79014 2.88489 -0.003264 -0.004996 -0.009978 -P 8.79014 2.93413 2.88489 -0.004996 -0.003264 -0.009978 -P 2.9392 2.9392 2.92771 0.000601 0.000601 -0.004451 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.84252105 stress="-0.64958 3.25045 1.48533 3.25045 -0.64958 1.48533 1.48533 1.48533 1.19352" pbc="T T T" -In 10.43132 10.43132 10.46485 0.011046 0.011046 -0.027861 -In 10.32073 7.17237 7.14376 -0.008702 0.054645 0.045403 -In 7.17237 10.32073 7.14376 0.054645 -0.008702 0.045403 -In 7.22188 7.22188 10.37701 0.01285 0.01285 -0.012008 -In 1.44483 10.27438 7.34945 -0.008875 0.004995 -0.000224 -In 1.47011 7.35438 10.2367 -0.00459 -0.009278 0.015917 -In 10.27438 1.44483 7.34945 0.004995 -0.008875 -0.000224 -In 10.26103 7.32671 1.5049 0.009271 -0.009307 -0.036142 -In 7.35438 1.47011 10.2367 -0.009278 -0.00459 0.015917 -In 7.32671 10.26103 1.5049 -0.009307 0.009271 -0.036142 -In 10.25298 10.25298 4.3956 0.038045 0.038045 0.038498 -In 10.24273 4.39445 10.24487 0.023041 0.010024 0.02572 -In 4.39445 10.24273 10.24487 0.010024 0.023041 0.02572 -In 7.31946 7.31946 4.36714 -0.002375 -0.002375 0.059679 -In 7.31282 4.40334 7.31807 0.012912 -0.016439 0.023367 -In 4.40334 7.31282 7.31807 -0.016439 0.012912 0.023367 -In 1.58288 1.58288 10.26612 -0.075582 -0.075582 0.025707 -In 1.5174 10.27581 1.50345 -0.088627 0.041438 -0.081872 -In 10.27581 1.5174 1.50345 0.041438 -0.088627 -0.081872 -In 1.50191 7.32756 4.35526 -0.03758 -0.021227 0.090933 -In 1.47066 4.40571 7.30381 -0.045142 0.02511 -0.034403 -In 7.32756 1.50191 4.35526 -0.021227 -0.03758 0.090933 -In 4.40571 1.47066 7.30381 0.02511 -0.045142 -0.034403 -In 7.31671 4.38544 1.47599 -0.036946 0.052383 -0.095298 -In 4.38544 7.31671 1.47599 0.052383 -0.036946 -0.095298 -In 10.2793 4.3451 4.33185 0.023151 0.009359 0.090933 -In 4.3451 10.2793 4.33185 0.009359 0.023151 0.090933 -In 4.3753 4.3753 10.26008 0.050696 0.050696 0.00449 -In 1.4801 1.4801 4.39774 0.033242 0.033242 0.018221 -In 1.47908 4.41183 1.46163 0.030467 0.02323 0.022458 -In 4.41183 1.47908 1.46163 0.02323 0.030467 0.022458 -In 4.39668 4.39668 4.38814 -0.007301 -0.007301 0.035185 -P 9.67349 9.67349 8.26072 0.013038 0.013038 0.019052 -P 8.14976 8.14976 8.26351 -0.023626 -0.023626 0.021357 -P 0.13786 0.13786 8.85039 -0.041139 -0.041139 -0.03005 -P 0.06271 8.78218 0.0837 -0.031416 -0.008247 -0.040049 -P 8.78218 0.06271 0.0837 -0.008247 -0.031416 -0.040049 -P 0.05206 8.78284 5.81143 -0.01573 0.011059 0.044518 -P 0.0052 5.86401 8.79153 0.001025 0.009418 -0.012563 -P 8.78284 0.05206 5.81143 0.011059 -0.01573 0.044518 -P 8.81051 5.84355 0.04843 -0.007803 0.027332 -0.027972 -P 5.86401 0.0052 8.79153 0.009418 0.001025 -0.012563 -P 5.84355 8.81051 0.04843 0.027332 -0.007803 -0.027972 -P 8.77404 5.76387 5.74 -0.024056 0.043032 0.085827 -P 5.76387 8.77404 5.74 0.043032 -0.024056 0.085827 -P 5.80606 5.80606 8.80128 0.080426 0.080426 -0.055887 -P 2.9377 8.79737 8.77191 0.008606 -0.035401 -0.028353 -P 8.79737 2.9377 8.77191 -0.035401 0.008606 -0.028353 -P 8.792 8.792 2.94325 0.00285 0.00285 -0.032808 -P 2.95849 0.02324 0.0073 -0.017136 -0.008999 -0.027014 -P 0.02324 2.95849 0.0073 -0.008999 -0.017136 -0.027014 -P 0.01816 0.01816 2.9402 -0.01084 -0.01084 0.004071 -P 2.9272 0.00191 5.85522 -0.020304 0.023532 0.025422 -P 0.00191 2.9272 5.85522 0.023532 -0.020304 0.025422 -P 2.92861 5.8702 11.69568 -0.012432 0.014554 0.025761 -P 0.02395 5.85377 2.93433 0.029704 0.017316 -0.050402 -P 5.8702 2.92861 11.69568 0.014554 -0.012432 0.025761 -P 5.85377 0.02395 2.93433 0.017316 0.029704 -0.050402 -P 2.93478 5.86555 5.83997 0.007498 -0.008053 0.025984 -P 5.86555 2.93478 5.83997 -0.008053 0.007498 0.025984 -P 5.85554 5.85554 2.92209 -0.028933 -0.028933 -0.039814 -P 2.97747 2.97747 8.73867 -0.038156 -0.038156 0.018255 -P 2.94448 8.77987 2.91428 -0.042753 0.02764 -0.107097 -P 8.77987 2.94448 2.91428 0.02764 -0.042753 -0.107097 -P 2.94149 2.94149 2.92064 -0.035938 -0.035938 -0.007792 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86848029 stress="-0.77431 2.76025 0.98503 2.76025 -0.77431 0.98503 0.98503 0.98503 1.23141" pbc="T T T" -In 10.41735 10.41735 10.43985 -0.001871 -0.001871 -0.00435 -In 10.33568 7.19283 7.16623 -0.001328 0.004802 0.004225 -In 7.19283 10.33568 7.16623 0.004802 -0.001328 0.004225 -In 7.23353 7.23353 10.39203 -0.001179 -0.001179 0.001018 -In 1.45394 10.27216 7.34852 0.002643 -0.003227 0.003867 -In 1.47777 7.34344 10.24425 0.000107 0.002911 -0.008271 -In 10.27216 1.45394 7.34852 -0.003227 0.002643 0.003867 -In 10.2626 7.32399 1.51163 -0.001137 0.003372 -0.001368 -In 7.34344 1.47777 10.24425 0.002911 0.000107 -0.008271 -In 7.32399 10.2626 1.51163 0.003372 -0.001137 -0.001368 -In 10.25736 10.25736 4.4046 0.001111 0.001111 -0.000684 -In 10.24971 4.39278 10.24989 0.000204 -0.000213 -0.002461 -In 4.39278 10.24971 10.24989 -0.000213 0.000204 -0.002461 -In 7.31676 7.31676 4.38497 0.004245 0.004245 0.000375 -In 7.31944 4.40608 7.32519 0.00261 -0.000206 0.005586 -In 4.40608 7.31944 7.32519 -0.000206 0.00261 0.005586 -In 1.5607 1.5607 10.26006 -0.001167 -0.001167 -0.00387 -In 1.48487 10.27981 1.47325 0.006813 -0.001491 0.002498 -In 10.27981 1.48487 1.47325 -0.001491 0.006813 0.002498 -In 1.51076 7.33381 4.35931 0.003745 0.001775 0.003066 -In 1.46836 4.4053 7.29882 0.004929 0.001305 0.006729 -In 7.33381 1.51076 4.35931 0.001775 0.003745 0.003066 -In 4.4053 1.46836 7.29882 0.001305 0.004929 0.006729 -In 7.31532 4.39421 1.46105 0.002992 -0.002098 0.003191 -In 4.39421 7.31532 1.46105 -0.002098 0.002992 0.003191 -In 10.26653 4.34577 4.33807 0.010968 0.000928 0.006879 -In 4.34577 10.26653 4.33807 0.000928 0.010968 0.006879 -In 4.38584 4.38584 10.23614 -0.007556 -0.007556 0.008628 -In 1.48177 1.48177 4.4004 -0.004182 -0.004182 0.001558 -In 1.48433 4.41134 1.46848 -0.00565 -0.002372 -0.004174 -In 4.41134 1.48433 1.46848 -0.002372 -0.00565 -0.004174 -In 4.39733 4.39733 4.39485 -0.000983 -0.000983 0.004328 -P 9.65307 9.65307 8.24268 -0.018725 -0.018725 -0.00082 -P 8.12297 8.12297 8.26062 -0.00149 -0.00149 -0.010688 -P 0.12137 0.12137 8.83578 -0.002651 -0.002651 -0.004285 -P 0.04248 8.77199 0.06183 -0.001322 0.00022 -0.002246 -P 8.77199 0.04248 0.06183 0.00022 -0.001322 -0.002246 -P 0.06031 8.78713 5.81484 0.002183 0.000588 0.002091 -P 0.01185 5.86114 8.79534 -0.001465 0.005034 0.00078 -P 8.78713 0.06031 5.81484 0.000588 0.002183 0.002091 -P 8.81788 5.84838 0.04613 0.000214 0.002144 -0.001343 -P 5.86114 0.01185 8.79534 0.005034 -0.001465 0.00078 -P 5.84838 8.81788 0.04613 0.002144 0.000214 -0.001343 -P 8.78393 5.77904 5.76562 0.001268 0.002275 0.007623 -P 5.77904 8.78393 5.76562 0.002275 0.001268 0.007623 -P 5.8266 5.8266 8.79862 -0.003381 -0.003381 -0.001563 -P 2.93942 8.79405 8.77802 -0.004418 0.001045 0.003341 -P 8.79405 2.93942 8.77802 0.001045 -0.004418 0.003341 -P 8.79131 8.79131 2.9506 0.003585 0.003585 -0.007599 -P 2.95238 0.02747 0.00653 0.005229 -0.001426 -0.004896 -P 0.02747 2.95238 0.00653 -0.001426 0.005229 -0.004896 -P 0.01647 0.01647 2.94085 -0.00152 -0.00152 0.003782 -P 2.92691 0.00212 5.85498 0.001078 -0.004239 -0.001412 -P 0.00212 2.92691 5.85498 -0.004239 0.001078 -0.001412 -P 2.93592 5.86109 11.69659 -0.004733 0.002225 -0.002523 -P 0.02974 5.85452 2.93925 -0.001899 -0.00152 -0.007566 -P 5.86109 2.93592 11.69659 0.002225 -0.004733 -0.002523 -P 5.85452 0.02974 2.93925 -0.00152 -0.001899 -0.007566 -P 2.94057 5.86943 5.84716 0.000882 0.004715 0.008187 -P 5.86943 2.94057 5.84716 0.004715 0.000882 0.008187 -P 5.85447 5.85447 2.9211 0.005088 0.005088 0.000169 -P 2.96575 2.96575 8.74246 -0.003103 -0.003103 -0.006183 -P 2.93408 8.79033 2.88417 -0.001128 -0.005087 -0.007906 -P 8.79033 2.93408 2.88417 -0.005087 -0.001128 -0.007906 -P 2.93927 2.93927 2.92849 -0.000464 -0.000464 -0.007608 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86869358 stress="-0.75613 2.76346 0.9308 2.76346 -0.75613 0.9308 0.9308 0.9308 1.17983" pbc="T T T" -In 10.41509 10.41509 10.43571 -0.004318 -0.004318 -0.00083 -In 10.33717 7.19508 7.16802 0.009527 -0.002909 -0.00444 -In 7.19508 10.33717 7.16802 -0.002909 0.009527 -0.00444 -In 7.23402 7.23402 10.39408 0.000749 0.000749 -0.016492 -In 1.45453 10.27261 7.34816 0.006261 -0.007713 0.007903 -In 1.47754 7.34288 10.24521 0.004994 0.004842 -0.011366 -In 10.27261 1.45453 7.34816 -0.007713 0.006261 0.007903 -In 10.26328 7.32401 1.51145 -0.005505 0.005575 0.007412 -In 7.34288 1.47754 10.24521 0.004842 0.004994 -0.011366 -In 7.32401 10.26328 1.51145 0.005575 -0.005505 0.007412 -In 10.2579 10.2579 4.40623 -0.001306 -0.001306 -0.007857 -In 10.24989 4.39363 10.25043 -0.000368 -0.004726 -0.003014 -In 4.39363 10.24989 10.25043 -0.004726 -0.000368 -0.003014 -In 7.31733 7.31733 4.3875 0.007518 0.007518 -0.006109 -In 7.32005 4.40799 7.32695 0.006156 -0.005026 0.006771 -In 4.40799 7.32005 7.32695 -0.005026 0.006156 0.006771 -In 1.56013 1.56013 10.2585 -0.005315 -0.005315 -0.001872 -In 1.48385 10.27916 1.47198 0.006475 -0.000157 0.003423 -In 10.27916 1.48385 1.47198 -0.000157 0.006475 0.003423 -In 1.51238 7.33373 4.35896 0.0039 0.000834 0.001675 -In 1.46849 4.40588 7.29766 0.006941 0.000181 0.009535 -In 7.33373 1.51238 4.35896 0.000834 0.0039 0.001675 -In 4.40588 1.46849 7.29766 0.000181 0.006941 0.009535 -In 7.31473 4.39457 1.46099 0.003835 -0.000852 0.00471 -In 4.39457 7.31473 1.46099 -0.000852 0.003835 0.00471 -In 10.26672 4.34582 4.33784 0.007974 0.002007 0.005044 -In 4.34582 10.26672 4.33784 0.002007 0.007974 0.005044 -In 4.38466 4.38466 10.23543 -0.007355 -0.007355 0.012497 -In 1.48065 1.48065 4.40041 -0.000393 -0.000393 -0.003151 -In 1.48426 4.41031 1.46782 -0.004609 -0.002283 0.001297 -In 4.41031 1.48426 1.46782 -0.002283 -0.004609 0.001297 -In 4.39786 4.39786 4.39562 -0.000939 -0.000939 0.003825 -P 9.64751 9.64751 8.23945 0.001932 0.001932 0.007912 -P 8.11801 8.11801 8.25669 -0.024442 -0.024442 0.015595 -P 0.11975 0.11975 8.83541 0.000691 0.000691 -0.00955 -P 0.04117 8.77211 0.06053 -0.002389 -0.000225 -0.004725 -P 8.77211 0.04117 0.06053 -0.000225 -0.002389 -0.004725 -P 0.06247 8.78702 5.81436 -0.001006 0.002976 0.000249 -P 0.01257 5.86093 8.79546 -0.003137 0.006041 0.002826 -P 8.78702 0.06247 5.81436 0.002976 -0.001006 0.000249 -P 8.81781 5.84892 0.04658 0.00526 -0.002564 0.002287 -P 5.86093 0.01257 8.79546 0.006041 -0.003137 0.002826 -P 5.84892 8.81781 0.04658 -0.002564 0.00526 0.002287 -P 8.78606 5.78003 5.76722 -0.002979 0.000493 0.007024 -P 5.78003 8.78606 5.76722 0.000493 -0.002979 0.007024 -P 5.82635 5.82635 8.80157 -0.001777 -0.001777 -0.010206 -P 2.93931 8.79443 8.77936 -0.00315 -0.000968 -0.001546 -P 8.79443 2.93931 8.77936 -0.000968 -0.00315 -0.001546 -P 8.79165 8.79165 2.95119 0.003538 0.003538 -0.006775 -P 2.95102 0.02712 0.00599 0.012641 0.001307 -0.005723 -P 0.02712 2.95102 0.00599 0.001307 0.012641 -0.005723 -P 0.01601 0.01601 2.93946 -0.002087 -0.002087 0.011682 -P 2.92715 0.00222 5.85479 -0.000116 -0.003827 -0.002664 -P 0.00222 2.92715 5.85479 -0.003827 -0.000116 -0.002664 -P 2.93653 5.86053 11.6964 -0.009517 0.000917 0.00119 -P 0.03045 5.85461 2.93953 -0.000709 -0.003448 -0.012303 -P 5.86053 2.93653 11.6964 0.000917 -0.009517 0.00119 -P 5.85461 0.03045 2.93953 -0.003448 -0.000709 -0.012303 -P 2.94174 5.87055 5.84822 0.003774 0.005035 0.006112 -P 5.87055 2.94174 5.84822 0.005035 0.003774 0.006112 -P 5.85536 5.85536 2.92218 0.003693 0.003693 0.001271 -P 2.9652 2.9652 8.74161 -0.005107 -0.005107 -0.011648 -P 2.93399 8.79071 2.88278 0.002999 -0.005298 -0.00395 -P 8.79071 2.93399 2.88278 -0.005298 0.002999 -0.00395 -P 2.9394 2.9394 2.93 -0.002545 -0.002545 -0.013745 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86900638 stress="-0.78019 2.69945 0.87444 2.69945 -0.78019 0.87444 0.87444 0.87444 1.19383" pbc="T T T" -In 10.41359 10.41359 10.43337 -0.002462 -0.002462 0.004581 -In 10.33854 7.19617 7.16877 0.008224 -0.002509 -0.006183 -In 7.19617 10.33854 7.16877 -0.002509 0.008224 -0.006183 -In 7.23434 7.23434 10.39428 -0.002909 -0.002909 -0.003501 -In 1.45522 10.27242 7.34841 0.004958 -0.006001 0.003969 -In 1.4777 7.34285 10.2451 0.003385 0.003685 -0.006406 -In 10.27242 1.45522 7.34841 -0.006001 0.004958 0.003969 -In 10.26335 7.32434 1.51177 -0.003931 0.003565 0.005138 -In 7.34285 1.4777 10.2451 0.003685 0.003385 -0.006406 -In 7.32434 10.26335 1.51177 0.003565 -0.003931 0.005138 -In 10.25813 10.25813 4.40669 -0.002608 -0.002608 -0.006662 -In 10.24997 4.39384 10.25055 -0.001643 -0.002688 -0.002846 -In 4.39384 10.24997 10.25055 -0.002688 -0.001643 -0.002846 -In 7.31807 7.31807 4.38856 0.006563 0.006563 -0.005973 -In 7.32074 4.40876 7.32831 0.00532 -0.004406 0.00443 -In 4.40876 7.32074 7.32831 -0.004406 0.00532 0.00443 -In 1.55952 1.55952 10.25753 -0.005573 -0.005573 0.000644 -In 1.48365 10.27879 1.47146 0.003628 0.001951 0.001014 -In 10.27879 1.48365 1.47146 0.001951 0.003628 0.001014 -In 1.5135 7.33373 4.35886 0.000543 -0.00161 -0.000856 -In 1.46896 4.40621 7.29756 0.001539 0.001358 0.005831 -In 7.33373 1.5135 4.35886 -0.00161 0.000543 -0.000856 -In 4.40621 1.46896 7.29756 0.001358 0.001539 0.005831 -In 7.31462 4.39472 1.46122 0.000865 0.001577 0.000525 -In 4.39472 7.31462 1.46122 0.001577 0.000865 0.000525 -In 10.26728 4.34596 4.338 0.000565 0.003497 0.000774 -In 4.34596 10.26728 4.338 0.003497 0.000565 0.000774 -In 4.38359 4.38359 10.23574 -0.00422 -0.00422 0.008095 -In 1.48001 1.48001 4.40024 0.002949 0.002949 -0.003243 -In 1.48397 4.40961 1.46753 -0.002102 0.000124 0.001426 -In 4.40961 1.48397 1.46753 0.000124 -0.002102 0.001426 -In 4.3981 4.3981 4.39625 -0.000861 -0.000861 0.000965 -P 9.64454 9.64454 8.23811 -0.007132 -0.007132 0.004377 -P 8.11388 8.11388 8.25539 -0.011896 -0.011896 0.008181 -P 0.11889 0.11889 8.83466 -0.000206 -0.000206 -0.009141 -P 0.04031 8.77216 0.05954 0.000254 -2.0e-5 -0.0031 -P 8.77216 0.04031 0.05954 -2.0e-5 0.000254 -0.0031 -P 0.06361 8.78712 5.81411 -0.001125 0.003931 -0.002678 -P 0.01279 5.86115 8.79568 -0.00178 0.002231 0.002596 -P 8.78712 0.06361 5.81411 0.003931 -0.001125 -0.002678 -P 8.81807 5.84908 0.04696 0.003136 -0.002763 0.001575 -P 5.86115 0.01279 8.79568 0.002231 -0.00178 0.002596 -P 5.84908 8.81807 0.04696 -0.002763 0.003136 0.001575 -P 8.78707 5.78061 5.76851 -0.00279 0.000455 0.003265 -P 5.78061 8.78707 5.76851 0.000455 -0.00279 0.003265 -P 5.82611 5.82611 8.80263 -0.006412 -0.006412 -0.007819 -P 2.93907 8.79458 8.78002 0.001205 -0.000318 -0.002591 -P 8.79458 2.93907 8.78002 -0.000318 0.001205 -0.002591 -P 8.79204 8.79204 2.95114 0.002848 0.002848 -0.00142 -P 2.95097 0.027 0.00537 0.008063 0.002268 -0.004436 -P 0.027 2.95097 0.00537 0.002268 0.008063 -0.004436 -P 0.01563 0.01563 2.93936 -0.000748 -0.000748 0.007222 -P 2.92728 0.00206 5.85454 -0.000517 0.00087 0.001419 -P 0.00206 2.92728 5.85454 0.00087 -0.000517 0.001419 -P 2.93633 5.86027 11.69636 -0.008781 0.001869 0.003703 -P 0.03081 5.85447 2.939 0.000631 -0.000277 -0.006841 -P 5.86027 2.93633 11.69636 0.001869 -0.008781 0.003703 -P 5.85447 0.03081 2.939 -0.000277 0.000631 -0.006841 -P 2.94261 5.87145 5.84916 0.003236 0.002959 0.003185 -P 5.87145 2.94261 5.84916 0.002959 0.003236 0.003185 -P 5.85606 5.85606 2.92285 0.001315 0.001315 0.00238 -P 2.96462 2.96462 8.74048 -0.004306 -0.004306 -0.003723 -P 2.9341 8.79062 2.88179 0.005584 -0.000458 0.004421 -P 8.79062 2.9341 2.88179 -0.000458 0.005584 0.004421 -P 2.93933 2.93933 2.93006 -0.002103 -0.002103 -0.009628 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.869152 stress="-0.81224 2.62395 0.80752 2.62395 -0.81224 0.80752 0.80752 0.80752 1.20632" pbc="T T T" -In 10.4118 10.4118 10.43058 -0.000554 -0.000554 0.010609 -In 10.34017 7.19746 7.16965 0.006944 -0.001937 -0.008185 -In 7.19746 10.34017 7.16965 -0.001937 0.006944 -0.008185 -In 7.23471 7.23471 10.39453 -0.007142 -0.007142 0.012044 -In 1.45603 10.2722 7.34871 0.00369 -0.004062 -0.000645 -In 1.47789 7.3428 10.24497 0.001547 0.00224 -0.000546 -In 10.2722 1.45603 7.34871 -0.004062 0.00369 -0.000645 -In 10.26343 7.32473 1.51215 -0.001978 0.001323 0.00253 -In 7.3428 1.47789 10.24497 0.00224 0.001547 -0.000546 -In 7.32473 10.26343 1.51215 0.001323 -0.001978 0.00253 -In 10.2584 10.2584 4.40724 -0.004075 -0.004075 -0.005032 -In 10.25006 4.39409 10.2507 -0.003133 -0.000142 -0.00258 -In 4.39409 10.25006 10.2507 -0.000142 -0.003133 -0.00258 -In 7.31895 7.31895 4.38982 0.005641 0.005641 -0.005472 -In 7.32156 4.40968 7.32993 0.004457 -0.003536 0.001938 -In 4.40968 7.32156 7.32993 -0.003536 0.004457 0.001938 -In 1.55878 1.55878 10.25637 -0.006135 -0.006135 0.003257 -In 1.48341 10.27835 1.47085 4.6e-5 0.00428 -0.002173 -In 10.27835 1.48341 1.47085 0.00428 4.6e-5 -0.002173 -In 1.51484 7.33373 4.35875 -0.003209 -0.004538 -0.003876 -In 1.46952 4.40661 7.29744 -0.004699 0.002981 0.001239 -In 7.33373 1.51484 4.35875 -0.004538 -0.003209 -0.003876 -In 4.40661 1.46952 7.29744 0.002981 -0.004699 0.001239 -In 7.31449 4.3949 1.4615 -0.002845 0.004588 -0.004372 -In 4.3949 7.31449 1.4615 0.004588 -0.002845 -0.004372 -In 10.26794 4.34613 4.33818 -0.007907 0.005389 -0.004302 -In 4.34613 10.26794 4.33818 0.005389 -0.007907 -0.004302 -In 4.38231 4.38231 10.23611 -0.000778 -0.000778 0.002914 -In 1.47924 1.47924 4.40003 0.006747 0.006747 -0.003349 -In 1.48361 4.40878 1.46718 0.000747 0.002677 0.001439 -In 4.40878 1.48361 1.46718 0.002677 0.000747 0.001439 -In 4.39838 4.39838 4.39701 -0.000622 -0.000622 -0.00208 -P 9.641 9.641 8.23651 -0.017894 -0.017894 0.000209 -P 8.10895 8.10895 8.25384 0.002923 0.002923 -0.000644 -P 0.11786 0.11786 8.83376 -0.001266 -0.001266 -0.008629 -P 0.03929 8.77222 0.05836 0.003355 0.000228 -0.001186 -P 8.77222 0.03929 0.05836 0.000228 0.003355 -0.001186 -P 0.06496 8.78725 5.81381 -0.001281 0.00501 -0.006175 -P 0.01305 5.86142 8.79595 -0.000175 -0.002347 0.002285 -P 8.78725 0.06496 5.81381 0.00501 -0.001281 -0.006175 -P 8.81838 5.84926 0.04741 0.000583 -0.003046 0.000728 -P 5.86142 0.01305 8.79595 -0.002347 -0.000175 0.002285 -P 5.84926 8.81838 0.04741 -0.003046 0.000583 0.000728 -P 8.78828 5.7813 5.77004 -0.002575 0.00041 -0.001167 -P 5.7813 8.78828 5.77004 0.00041 -0.002575 -0.001167 -P 5.82582 5.82582 8.80389 -0.011973 -0.011973 -0.004973 -P 2.93879 8.79476 8.78081 0.006346 0.00043 -0.003848 -P 8.79476 2.93879 8.78081 0.00043 0.006346 -0.003848 -P 8.79251 8.79251 2.95107 0.002011 0.002011 0.004951 -P 2.95092 0.02685 0.00463 0.002594 0.003393 -0.002913 -P 0.02685 2.95092 0.00463 0.003393 0.002594 -0.002913 -P 0.01519 0.01519 2.93923 0.000816 0.000816 0.001913 -P 2.92743 0.00187 5.85423 -0.001015 0.006432 0.006252 -P 0.00187 2.92743 5.85423 0.006432 -0.001015 0.006252 -P 2.9361 5.85996 11.69632 -0.007927 0.002957 0.006685 -P 0.03123 5.8543 2.93835 0.002192 0.003448 -0.000357 -P 5.85996 2.9361 11.69632 0.002957 -0.007927 0.006685 -P 5.8543 0.03123 2.93835 0.003448 0.002192 -0.000357 -P 2.94363 5.87252 5.85027 0.002563 0.000466 -0.000301 -P 5.87252 2.94363 5.85027 0.000466 0.002563 -0.000301 -P 5.85689 5.85689 2.92365 -0.001529 -0.001529 0.003673 -P 2.96391 2.96391 8.73913 -0.003388 -0.003388 0.005689 -P 2.93424 8.79051 2.88061 0.008609 0.005263 0.014359 -P 8.79051 2.93424 2.88061 0.005263 0.008609 0.014359 -P 2.93925 2.93925 2.93014 -0.001619 -0.001619 -0.004732 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86939288 stress="-0.80335 2.63258 0.7781 2.63258 -0.80335 0.7781 0.7781 0.7781 1.18584" pbc="T T T" -In 10.41072 10.41072 10.42969 0.000575 0.000575 -0.0032 -In 10.34161 7.19808 7.16959 0.005172 -0.001948 -0.008152 -In 7.19808 10.34161 7.16959 -0.001948 0.005172 -0.008152 -In 7.23443 7.23443 10.39551 -0.009368 -0.009368 0.004253 -In 1.45677 10.27179 7.34884 0.000979 -0.000472 -0.004817 -In 1.47811 7.34293 10.24485 0.000392 0.000719 0.000825 -In 10.27179 1.45677 7.34884 -0.000472 0.000979 -0.004817 -In 10.26334 7.32505 1.51254 0.001219 -8.6e-5 -0.001141 -In 7.34293 1.47811 10.24485 0.000719 0.000392 0.000825 -In 7.32505 10.26334 1.51254 -8.6e-5 0.001219 -0.001141 -In 10.25827 10.25827 4.4072 -0.000168 -0.000168 -0.001737 -In 10.2499 4.39423 10.25061 -0.001344 0.001337 -0.000606 -In 4.39423 10.2499 10.25061 0.001337 -0.001344 -0.000606 -In 7.31986 7.31986 4.39017 0.000852 0.000852 -0.001234 -In 7.32235 4.40997 7.33101 -0.000409 0.000485 -0.002446 -In 4.40997 7.32235 7.33101 0.000485 -0.000409 -0.002446 -In 1.55793 1.55793 10.25592 -0.005236 -0.005236 -0.000112 -In 1.48327 10.27839 1.47034 0.00248 0.002379 0.000136 -In 10.27839 1.48327 1.47034 0.002379 0.00248 0.000136 -In 1.5154 7.33341 4.35841 -0.001926 -0.002333 -0.001924 -In 1.46951 4.40705 7.29745 -0.002043 0.001853 -0.000169 -In 7.33341 1.5154 4.35841 -0.002333 -0.001926 -0.001924 -In 4.40705 1.46951 7.29745 0.001853 -0.002043 -0.000169 -In 7.31421 4.39532 1.46136 -0.001922 0.001198 -0.000477 -In 4.39532 7.31421 1.46136 0.001198 -0.001922 -0.000477 -In 10.26777 4.3466 4.33799 -0.001627 0.005304 0.001414 -In 4.3466 10.26777 4.33799 0.005304 -0.001627 0.001414 -In 4.38151 4.38151 10.23654 -0.002419 -0.002419 0.003329 -In 1.47926 1.47926 4.39967 0.00519 0.00519 0.000263 -In 1.48346 4.40848 1.46707 -0.000176 0.002319 0.001266 -In 4.40848 1.48346 1.46707 0.002319 -0.000176 0.001266 -In 4.3985 4.3985 4.39731 -0.001638 -0.001638 -0.00218 -P 9.63767 9.63767 8.23558 -0.005501 -0.005501 0.009288 -P 8.10628 8.10628 8.2529 -0.006763 -0.006763 0.002791 -P 0.11718 0.11718 8.83263 -0.005043 -0.005043 -0.002595 -P 0.03893 8.77227 0.05759 0.004086 -0.001044 0.003069 -P 8.77227 0.03893 0.05759 -0.001044 0.004086 0.003069 -P 0.06567 8.78767 5.8132 0.001146 0.002388 -0.007363 -P 0.01319 5.86141 8.79626 8.0e-6 -0.000896 0.001476 -P 8.78767 0.06567 5.8132 0.002388 0.001146 -0.007363 -P 8.8186 5.84916 0.04773 0.000536 -0.001394 0.001207 -P 5.86141 0.01319 8.79626 -0.000896 8.0e-6 0.001476 -P 5.84916 8.8186 0.04773 -0.001394 0.000536 0.001207 -P 8.7888 5.78173 5.77085 -0.002329 0.00282 -0.002253 -P 5.78173 8.7888 5.77085 0.00282 -0.002329 -0.002253 -P 5.82481 5.82481 8.80428 -0.007459 -0.007459 -2.0e-6 -P 2.93906 8.7949 8.78099 0.004405 0.000332 -0.001254 -P 8.7949 2.93906 8.78099 0.000332 0.004405 -0.001254 -P 8.79292 8.79292 2.95138 0.000447 0.000447 0.002158 -P 2.95108 0.02701 0.00399 -5.8e-5 0.001014 -0.00027 -P 0.02701 2.95108 0.00399 0.001014 -5.8e-5 -0.00027 -P 0.01498 0.01498 2.93929 0.002038 0.002038 -0.001281 -P 2.92745 0.00221 5.85449 0.00267 0.003235 0.001389 -P 0.00221 2.92745 5.85449 0.003235 0.00267 0.001389 -P 2.9354 5.85999 11.69676 -0.001883 0.00259 0.003999 -P 0.03163 5.85444 2.93795 -0.000403 0.002774 0.002426 -P 5.85999 2.9354 11.69676 0.00259 -0.001883 0.003999 -P 5.85444 0.03163 2.93795 0.002774 -0.000403 0.002426 -P 2.94442 5.87318 5.85091 -0.000877 -0.00111 -0.002129 -P 5.87318 2.94442 5.85091 -0.00111 -0.000877 -0.002129 -P 5.85728 5.85728 2.92437 -0.000941 -0.000941 0.00181 -P 2.96327 2.96327 8.73874 -0.002406 -0.002406 0.009212 -P 2.93493 8.79081 2.88092 0.003622 0.003025 0.006121 -P 8.79081 2.93493 2.88092 0.003025 0.003622 0.006121 -P 2.93909 2.93909 2.92985 0.001633 0.001633 -0.001418 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86946049 stress="-0.79972 2.63689 0.75886 2.63689 -0.79972 0.75886 0.75886 0.75886 1.17145" pbc="T T T" -In 10.41004 10.41004 10.42914 0.000962 0.000962 -0.01189 -In 10.34251 7.19847 7.16956 0.004489 -0.001828 -0.008227 -In 7.19847 10.34251 7.16956 -0.001828 0.004489 -0.008227 -In 7.23426 7.23426 10.39613 -0.011009 -0.011009 -2.8e-5 -In 1.45723 10.27153 7.34892 -0.000405 0.001489 -0.007399 -In 1.47824 7.34301 10.24478 -0.000221 -0.000105 0.001613 -In 10.27153 1.45723 7.34892 0.001489 -0.000405 -0.007399 -In 10.26329 7.32526 1.51279 0.003072 -0.000785 -0.003193 -In 7.34301 1.47824 10.24478 -0.000105 -0.000221 0.001613 -In 7.32526 10.26329 1.51279 -0.000785 0.003072 -0.003193 -In 10.25819 10.25819 4.40718 0.002032 0.002032 8.6e-5 -In 10.2498 4.39431 10.25055 -0.000388 0.002216 0.000497 -In 4.39431 10.2498 10.25055 0.002216 -0.000388 0.000497 -In 7.32043 7.32043 4.3904 -0.001892 -0.001892 0.001381 -In 7.32284 4.41015 7.33169 -0.003106 0.003056 -0.004782 -In 4.41015 7.32284 7.33169 0.003056 -0.003106 -0.004782 -In 1.55739 1.55739 10.25563 -0.004903 -0.004903 -0.002154 -In 1.48318 10.27842 1.47002 0.003969 0.001324 0.001407 -In 10.27842 1.48318 1.47002 0.001324 0.003969 0.001407 -In 1.51574 7.33322 4.3582 -0.00084 -0.001208 -0.00097 -In 1.46951 4.40732 7.29746 -0.000543 0.001423 -0.000973 -In 7.33322 1.51574 4.3582 -0.001208 -0.00084 -0.00097 -In 4.40732 1.46951 7.29746 0.001423 -0.000543 -0.000973 -In 7.31404 4.39559 1.46127 -0.001573 -0.000586 0.001734 -In 4.39559 7.31404 1.46127 -0.000586 -0.001573 0.001734 -In 10.26767 4.3469 4.33787 0.001941 0.005595 0.004757 -In 4.3469 10.26767 4.33787 0.005595 0.001941 0.004757 -In 4.38101 4.38101 10.2368 -0.00383 -0.00383 0.003836 -In 1.47928 1.47928 4.39945 0.004326 0.004326 0.002169 -In 1.48336 4.40829 1.46701 -0.000841 0.001932 0.001146 -In 4.40829 1.48336 1.46701 0.001932 -0.000841 0.001146 -In 4.39858 4.39858 4.3975 -0.002131 -0.002131 -0.001968 -P 9.63559 9.63559 8.23501 0.00217 0.00217 0.014918 -P 8.1046 8.1046 8.2523 -0.012832 -0.012832 0.004976 -P 0.11675 0.11675 8.83193 -0.007426 -0.007426 0.001138 -P 0.0387 8.7723 0.05711 0.00453 -0.001832 0.005724 -P 8.7723 0.0387 0.05711 -0.001832 0.00453 0.005724 -P 0.06611 8.78793 5.81282 0.002669 0.000758 -0.008121 -P 0.01328 5.8614 8.79646 0.000123 -2.5e-5 0.00097 -P 8.78793 0.06611 5.81282 0.000758 0.002669 -0.008121 -P 8.81873 5.84909 0.04793 0.000487 -0.000378 0.001521 -P 5.8614 0.01328 8.79646 -2.5e-5 0.000123 0.00097 -P 5.84909 8.81873 0.04793 -0.000378 0.000487 0.001521 -P 8.78913 5.782 5.77136 -0.002166 0.004324 -0.00291 -P 5.782 8.78913 5.77136 0.004324 -0.002166 -0.00291 -P 5.82419 5.82419 8.80452 -0.004694 -0.004694 0.003115 -P 2.93924 8.79498 8.78111 0.003187 0.000273 0.000386 -P 8.79498 2.93924 8.78111 0.000273 0.003187 0.000386 -P 8.79318 8.79318 2.95157 -0.000527 -0.000527 0.000431 -P 2.95117 0.0271 0.00359 -0.001742 -0.000465 0.001384 -P 0.0271 2.95117 0.00359 -0.000465 -0.001742 0.001384 -P 0.01486 0.01486 2.93933 0.002797 0.002797 -0.003287 -P 2.92746 0.00243 5.85466 0.004956 0.001263 -0.001611 -P 0.00243 2.92746 5.85466 0.001263 0.004956 -0.001611 -P 2.93497 5.86 11.69704 0.001884 0.00237 0.002355 -P 0.03188 5.85453 2.9377 -0.002014 0.002363 0.004181 -P 5.86 2.93497 11.69704 0.00237 0.001884 0.002355 -P 5.85453 0.03188 2.9377 0.002363 -0.002014 0.004181 -P 2.94491 5.8736 5.8513 -0.003019 -0.002094 -0.003254 -P 5.8736 2.94491 5.8513 -0.002094 -0.003019 -0.003254 -P 5.85752 5.85752 2.92482 -0.000578 -0.000578 0.00068 -P 2.96286 2.96286 8.73849 -0.001828 -0.001828 0.011423 -P 2.93536 8.791 2.88111 0.000522 0.001643 0.001007 -P 8.791 2.93536 2.88111 0.001643 0.000522 0.001007 -P 2.93899 2.93899 2.92967 0.003667 0.003667 0.000689 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86965381 stress="-0.82205 2.67005 0.74752 2.67005 -0.82205 0.74752 0.74752 0.74752 1.19669" pbc="T T T" -In 10.40949 10.40949 10.42769 0.000154 0.000154 0.006978 -In 10.3437 7.19869 7.16888 0.000392 0.003812 -0.002419 -In 7.19869 10.3437 7.16888 0.003812 0.000392 -0.002419 -In 7.23323 7.23323 10.39669 -0.009472 -0.009472 0.001877 -In 1.45762 10.27141 7.34841 -4.7e-5 0.001354 -0.006225 -In 1.47835 7.34308 10.24484 0.000352 0.000169 0.001407 -In 10.27141 1.45762 7.34841 0.001354 -4.7e-5 -0.006225 -In 10.26348 7.32538 1.51277 0.001858 6.6e-5 -0.002634 -In 7.34308 1.47835 10.24484 0.000169 0.000352 0.001407 -In 7.32538 10.26348 1.51277 6.6e-5 0.001858 -0.002634 -In 10.25828 10.25828 4.40717 0.003671 0.003671 -0.002664 -In 10.24967 4.39456 10.25054 0.000802 0.001563 0.002168 -In 4.39456 10.24967 10.25054 0.001563 0.000802 0.002168 -In 7.32081 7.32081 4.39071 -0.00275 -0.00275 -0.000942 -In 7.32306 4.41056 7.33194 -0.004555 0.003014 -0.004903 -In 4.41056 7.32306 7.33194 0.003014 -0.004555 -0.004903 -In 1.55651 1.55651 10.2552 -0.005333 -0.005333 -0.001475 -In 1.48342 10.27854 1.46984 0.004025 -0.000282 0.00297 -In 10.27854 1.48342 1.46984 -0.000282 0.004025 0.00297 -In 1.516 7.33294 4.35792 0.002478 0.001212 -0.002015 -In 1.46946 4.40769 7.29739 0.00309 -0.000933 0.002804 -In 7.33294 1.516 4.35792 0.001212 0.002478 -0.002015 -In 4.40769 1.46946 7.29739 -0.000933 0.00309 0.002804 -In 7.31376 4.39579 1.46132 0.001651 -0.001701 0.004479 -In 4.39579 7.31376 1.46132 -0.001701 0.001651 0.004479 -In 10.26773 4.34762 4.33813 0.002049 0.00305 0.004348 -In 4.34762 10.26773 4.33813 0.00305 0.002049 0.004348 -In 4.38025 4.38025 10.23735 -0.003633 -0.003633 0.006376 -In 1.47963 1.47963 4.39941 0.002199 0.002199 0.001374 -In 1.48321 4.40827 1.46704 -0.001618 0.001603 0.001266 -In 4.40827 1.48321 1.46704 0.001603 -0.001618 0.001266 -In 4.39848 4.39848 4.39752 -0.000792 -0.000792 -0.000845 -P 9.63384 9.63384 8.23565 -0.012276 -0.012276 0.000896 -P 8.10205 8.10205 8.25215 -0.001125 -0.001125 -3.6e-5 -P 0.11576 0.11576 8.83137 -0.003626 -0.003626 -0.00239 -P 0.03885 8.77219 0.05711 0.002023 0.003269 0.00275 -P 8.77219 0.03885 0.05711 0.003269 0.002023 0.00275 -P 0.06673 8.78824 5.81183 0.002771 -0.000393 -0.004844 -P 0.01337 5.86139 8.79672 0.000348 0.001866 -0.001327 -P 8.78824 0.06673 5.81183 -0.000393 0.002771 -0.004844 -P 8.8189 5.849 0.04823 -0.001661 0.000421 0.001522 -P 5.86139 0.01337 8.79672 0.001866 0.000348 -0.001327 -P 5.849 8.8189 0.04823 0.000421 -0.001661 0.001522 -P 8.78926 5.78259 5.7716 -0.001664 0.00361 -0.000858 -P 5.78259 8.78926 5.7716 0.00361 -0.001664 -0.000858 -P 5.82323 5.82323 8.80499 -0.004199 -0.004199 0.00192 -P 2.93965 8.79508 8.78125 -6.6e-5 -0.000137 -0.001233 -P 8.79508 2.93965 8.78125 -0.000137 -6.6e-5 -0.001233 -P 8.79338 8.79338 2.95178 -0.001121 -0.001121 -0.002384 -P 2.95112 0.02715 0.00333 -0.000768 -0.000862 0.001284 -P 0.02715 2.95112 0.00333 -0.000862 -0.000768 0.001284 -P 0.01496 0.01496 2.9391 0.003968 0.003968 -0.001495 -P 2.92786 0.00272 5.85468 0.004357 0.000193 -0.003061 -P 0.00272 2.92786 5.85468 0.000193 0.004357 -0.003061 -P 2.93472 5.8602 11.69748 0.003512 0.000396 0.000136 -P 0.03195 5.85479 2.9378 -0.002258 0.00035 0.002569 -P 5.8602 2.93472 11.69748 0.000396 0.003512 0.000136 -P 5.85479 0.03195 2.9378 0.00035 -0.002258 0.002569 -P 2.94512 5.87382 5.85141 -0.002512 -0.002169 -0.002812 -P 5.87382 2.94512 5.85141 -0.002169 -0.002512 -0.002812 -P 5.85769 5.85769 2.9253 -0.000498 -0.000498 0.000359 -P 2.96234 2.96234 8.73917 -0.002203 -0.002203 0.00341 -P 2.93579 8.79131 2.88137 -9.1e-5 0.000198 -0.000873 -P 8.79131 2.93579 2.88137 0.000198 -9.1e-5 -0.000873 -P 2.93918 2.93918 2.92956 0.002901 0.002901 4.4e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86973562 stress="-0.8461 2.70755 0.73412 2.70755 -0.8461 0.73412 0.73412 0.73412 1.22985" pbc="T T T" -In 10.40881 10.40881 10.42589 -0.000568 -0.000568 0.030911 -In 10.34517 7.19895 7.16804 -0.005185 0.010681 0.005112 -In 7.19895 10.34517 7.16804 0.010681 -0.005185 0.005112 -In 7.23195 7.23195 10.39739 -0.006903 -0.006903 0.003902 -In 1.45811 10.27126 7.34778 6.5e-5 0.001327 -0.004293 -In 1.47848 7.34316 10.24491 0.000957 0.000482 0.001008 -In 10.27126 1.45811 7.34778 0.001327 6.5e-5 -0.004293 -In 10.26371 7.32553 1.51275 0.000203 0.00108 -0.001953 -In 7.34316 1.47848 10.24491 0.000482 0.000957 0.001008 -In 7.32553 10.26371 1.51275 0.00108 0.000203 -0.001953 -In 10.25839 10.25839 4.40716 0.005593 0.005593 -0.006101 -In 10.24951 4.39488 10.25052 0.002381 0.000568 0.004212 -In 4.39488 10.24951 10.25052 0.000568 0.002381 0.004212 -In 7.32127 7.32127 4.3911 -0.00403 -0.00403 -0.004149 -In 7.32332 4.41107 7.33225 -0.006462 0.002599 -0.005231 -In 4.41107 7.32332 7.33225 0.002599 -0.006462 -0.005231 -In 1.55541 1.55541 10.25467 -0.005402 -0.005402 -0.000438 -In 1.48371 10.2787 1.46961 0.00387 -0.002375 0.00505 -In 10.2787 1.48371 1.46961 -0.002375 0.00387 0.00505 -In 1.51631 7.33259 4.35758 0.006437 0.004464 -0.003141 -In 1.46941 4.40814 7.29731 0.007642 -0.004129 0.007564 -In 7.33259 1.51631 4.35758 0.004464 0.006437 -0.003141 -In 4.40814 1.46941 7.29731 -0.004129 0.007642 0.007564 -In 7.3134 4.39604 1.46139 0.005958 -0.003272 0.007799 -In 4.39604 7.3134 1.46139 -0.003272 0.005958 0.007799 -In 10.2678 4.3485 4.33846 0.00215 -0.000467 0.003653 -In 4.3485 10.2678 4.33846 -0.000467 0.00215 0.003653 -In 4.3793 4.3793 10.23802 -0.002973 -0.002973 0.009174 -In 1.48007 1.48007 4.39937 -0.000697 -0.000697 0.000349 -In 1.48302 4.40824 1.46707 -0.002406 0.001208 0.001326 -In 4.40824 1.48302 1.46707 0.001208 -0.002406 0.001326 -In 4.39836 4.39836 4.39754 0.001004 0.001004 0.00052 -P 9.63167 9.63167 8.23645 -0.03 -0.03 -0.016487 -P 8.09888 8.09888 8.25195 0.013382 0.013382 -0.006167 -P 0.11455 0.11455 8.83067 0.001152 0.001152 -0.006735 -P 0.03903 8.77205 0.05712 -0.000992 0.009467 -0.000925 -P 8.77205 0.03903 0.05712 0.009467 -0.000992 -0.000925 -P 0.06749 8.78862 5.8106 0.002904 -0.001802 -0.000809 -P 0.01349 5.86139 8.79704 0.000666 0.004193 -0.004231 -P 8.78862 0.06749 5.8106 -0.001802 0.002904 -0.000809 -P 8.81911 5.84889 0.0486 -0.004289 0.001414 0.001456 -P 5.86139 0.01349 8.79704 0.004193 0.000666 -0.004231 -P 5.84889 8.81911 0.0486 0.001414 -0.004289 0.001456 -P 8.78943 5.78332 5.7719 -0.000998 0.002766 0.001635 -P 5.78332 8.78943 5.7719 0.002766 -0.000998 0.001635 -P 5.82206 5.82206 8.80557 -0.003487 -0.003487 0.000381 -P 2.94016 8.79521 8.78142 -0.004067 -0.000629 -0.003243 -P 8.79521 2.94016 8.78142 -0.000629 -0.004067 -0.003243 -P 8.79362 8.79362 2.95204 -0.001832 -0.001832 -0.005862 -P 2.95106 0.02722 0.00301 0.00044 -0.001352 0.001169 -P 0.02722 2.95106 0.00301 -0.001352 0.00044 0.001169 -P 0.01509 0.01509 2.93883 0.005427 0.005427 0.000702 -P 2.92836 0.00309 5.85471 0.003664 -0.001103 -0.004879 -P 0.00309 2.92836 5.85471 -0.001103 0.003664 -0.004879 -P 2.93441 5.86045 11.69802 0.005564 -0.002031 -0.002624 -P 0.03204 5.85512 2.93792 -0.00253 -0.00212 0.000581 -P 5.86045 2.93441 11.69802 -0.002031 0.005564 -0.002624 -P 5.85512 0.03204 2.93792 -0.00212 -0.00253 0.000581 -P 2.94538 5.87408 5.85154 -0.001875 -0.002257 -0.002316 -P 5.87408 2.94538 5.85154 -0.002257 -0.001875 -0.002316 -P 5.85791 5.85791 2.92588 -0.000392 -0.000392 -7.6e-5 -P 2.9617 2.9617 8.74 -0.002614 -0.002614 -0.006492 -P 2.93633 8.79169 2.88169 -0.00087 -0.001601 -0.003276 -P 8.79169 2.93633 2.88169 -0.001601 -0.00087 -0.003276 -P 2.93942 2.93942 2.92942 0.002 0.002 -0.000718 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86981076 stress="-0.84211 2.71288 0.72376 2.71288 -0.84211 0.72376 0.72376 0.72376 1.22643" pbc="T T T" -In 10.40856 10.40856 10.42567 -0.001378 -0.001378 0.029207 -In 10.34562 7.19919 7.16781 -0.005469 0.011476 0.006145 -In 7.19919 10.34562 7.16781 0.011476 -0.005469 0.006145 -In 7.2314 7.2314 10.3977 -0.005867 -0.005867 0.00237 -In 1.45829 10.27122 7.3475 0.000531 0.001132 -0.003811 -In 1.47855 7.3432 10.24495 0.001225 0.000708 0.000828 -In 10.27122 1.45829 7.3475 0.001132 0.000531 -0.003811 -In 10.2638 7.3256 1.51271 -0.000166 0.001383 -0.001703 -In 7.3432 1.47855 10.24495 0.000708 0.001225 0.000828 -In 7.3256 10.2638 1.51271 0.001383 -0.000166 -0.001703 -In 10.2585 10.2585 4.40707 0.005653 0.005653 -0.006898 -In 10.24949 4.395 10.25057 0.002269 0.000433 0.004019 -In 4.395 10.24949 10.25057 0.000433 0.002269 0.004019 -In 7.32138 7.32138 4.39118 -0.003778 -0.003778 -0.004785 -In 7.32332 4.41129 7.33229 -0.006426 0.002246 -0.004591 -In 4.41129 7.32332 7.33229 0.002246 -0.006426 -0.004591 -In 1.55495 1.55495 10.25448 -0.005366 -0.005366 -0.000278 -In 1.48386 10.27873 1.4696 0.003631 -0.002373 0.005263 -In 10.27873 1.48386 1.4696 -0.002373 0.003631 0.005263 -In 1.51652 7.33253 4.35742 0.007064 0.004635 -0.003398 -In 1.46949 4.40825 7.29738 0.007979 -0.004353 0.007967 -In 7.33253 1.51652 4.35742 0.004635 0.007064 -0.003398 -In 4.40825 1.46949 7.29738 -0.004353 0.007979 0.007967 -In 7.31336 4.39608 1.46152 0.006289 -0.003117 0.008029 -In 4.39608 7.31336 1.46152 -0.003117 0.006289 0.008029 -In 10.26785 4.34881 4.33863 0.001406 -0.001155 0.003177 -In 4.34881 10.26785 4.33863 -0.001155 0.001406 0.003177 -In 4.37892 4.37892 10.23839 -0.003047 -0.003047 0.008648 -In 1.48022 1.48022 4.39936 -0.000919 -0.000919 0.000119 -In 1.48291 4.40825 1.46711 -0.002359 0.001054 0.001216 -In 4.40825 1.48291 1.46711 0.001054 -0.002359 0.001216 -In 4.39833 4.39833 4.39756 0.001437 0.001437 0.000962 -P 9.63048 9.63048 8.2365 -0.026937 -0.026937 -0.015147 -P 8.09793 8.09793 8.2518 0.010398 0.010398 -0.004848 -P 0.11413 0.11413 8.83033 0.001248 0.001248 -0.007012 -P 0.03908 8.77213 0.05711 -0.00105 0.009499 -0.00122 -P 8.77213 0.03908 0.05711 0.009499 -0.00105 -0.00122 -P 0.06781 8.78873 5.81015 0.002681 -0.001964 1.2e-5 -P 0.01354 5.86144 8.7971 0.000463 0.004667 -0.004616 -P 8.78873 0.06781 5.81015 -0.001964 0.002681 1.2e-5 -P 8.81912 5.84887 0.04875 -0.004607 0.001403 0.001443 -P 5.86144 0.01354 8.7971 0.004667 0.000463 -0.004616 -P 5.84887 8.81912 0.04875 0.001403 -0.004607 0.001443 -P 8.78947 5.78362 5.77203 -0.000522 0.002482 0.002367 -P 5.78362 8.78947 5.77203 0.002482 -0.000522 0.002367 -P 5.82159 5.82159 8.80579 -0.003479 -0.003479 0.000144 -P 2.94028 8.79524 8.78144 -0.004501 -0.000708 -0.003825 -P 8.79524 2.94028 8.78144 -0.000708 -0.004501 -0.003825 -P 8.79368 8.79368 2.95205 -0.001738 -0.001738 -0.006216 -P 2.95105 0.02722 0.00291 0.000619 -0.001271 0.001201 -P 0.02722 2.95105 0.00291 -0.001271 0.000619 0.001201 -P 0.01521 0.01521 2.93874 0.005619 0.005619 0.000908 -P 2.92859 0.0032 5.85465 0.003083 -0.000886 -0.004602 -P 0.0032 2.92859 5.85465 -0.000886 0.003083 -0.004602 -P 2.93437 5.86052 11.69818 0.005319 -0.002204 -0.002586 -P 0.03204 5.85521 2.93797 -0.002307 -0.002287 -0.000121 -P 5.86052 2.93437 11.69818 -0.002204 0.005319 -0.002586 -P 5.85521 0.03204 2.93797 -0.002287 -0.002307 -0.000121 -P 2.94545 5.87415 5.85156 -0.0016 -0.002283 -0.002059 -P 5.87415 2.94545 5.85156 -0.002283 -0.0016 -0.002059 -P 5.85798 5.85798 2.92609 -0.000586 -0.000586 -0.000481 -P 2.96144 2.96144 8.74021 -0.002573 -0.002573 -0.007637 -P 2.93652 8.7918 2.88176 -0.000701 -0.001466 -0.003186 -P 8.7918 2.93652 2.88176 -0.001466 -0.000701 -0.003186 -P 2.93954 2.93954 2.92936 0.001414 0.001414 -0.000958 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87000258 stress="-0.82967 2.73105 0.69413 2.73105 -0.82967 0.69413 0.69413 0.69413 1.21746" pbc="T T T" -In 10.4078 10.4078 10.42502 -0.003301 -0.003301 0.024907 -In 10.34699 7.19992 7.16711 -0.007138 0.013754 0.009757 -In 7.19992 10.34699 7.16711 0.013754 -0.007138 0.009757 -In 7.22974 7.22974 10.39861 -0.001826 -0.001826 -0.002838 -In 1.45881 10.27112 7.34665 0.001289 0.000847 -0.001553 -In 1.47873 7.34331 10.24507 0.001818 0.001316 6.3e-5 -In 10.27112 1.45881 7.34665 0.000847 0.001289 -0.001553 -In 10.26406 7.32581 1.5126 -0.001498 0.002178 -0.000933 -In 7.34331 1.47873 10.24507 0.001316 0.001818 6.3e-5 -In 7.32581 10.26406 1.5126 0.002178 -0.001498 -0.000933 -In 10.25885 10.25885 4.4068 0.005708 0.005708 -0.009206 -In 10.24942 4.39536 10.25072 0.002147 -0.000341 0.003398 -In 4.39536 10.24942 10.25072 -0.000341 0.002147 0.003398 -In 7.32172 7.32172 4.39142 -0.003402 -0.003402 -0.007179 -In 7.32334 4.41194 7.3324 -0.006528 0.00061 -0.002981 -In 4.41194 7.32334 7.3324 0.00061 -0.006528 -0.002981 -In 1.55355 1.55355 10.25389 -0.004604 -0.004604 0.000453 -In 1.48433 10.2788 1.46956 0.002499 -0.002454 0.006097 -In 10.2788 1.48433 1.46956 -0.002454 0.002499 0.006097 -In 1.51712 7.33235 4.35693 0.008639 0.005543 -0.00382 -In 1.46975 4.40857 7.2976 0.009047 -0.005592 0.009264 -In 7.33235 1.51712 4.35693 0.005543 0.008639 -0.00382 -In 4.40857 1.46975 7.2976 -0.005592 0.009047 0.009264 -In 7.31323 4.39621 1.46191 0.007764 -0.002919 0.008573 -In 4.39621 7.31323 1.46191 -0.002919 0.007764 0.008573 -In 10.26802 4.34975 4.33913 -0.000849 -0.003708 0.001516 -In 4.34975 10.26802 4.33913 -0.003708 -0.000849 0.001516 -In 4.37778 4.37778 10.2395 -0.002496 -0.002496 0.006468 -In 1.48066 1.48066 4.39933 -0.002076 -0.002076 -0.000579 -In 1.48261 4.40827 1.4672 -0.001914 0.000651 0.000737 -In 4.40827 1.48261 1.4672 0.000651 -0.001914 0.000737 -In 4.39824 4.39824 4.3976 0.002924 0.002924 0.002259 -P 9.62692 9.62692 8.23668 -0.017726 -0.017726 -0.011269 -P 8.09508 8.09508 8.25134 0.001581 0.001581 -0.00088 -P 0.11287 0.11287 8.8293 0.001658 0.001658 -0.007851 -P 0.03924 8.77236 0.05707 -0.001235 0.009705 -0.002135 -P 8.77236 0.03924 0.05707 0.009705 -0.001235 -0.002135 -P 0.06875 8.78906 5.8088 0.002053 -0.002397 0.0025 -P 0.01369 5.8616 8.79727 -9.3e-5 0.006145 -0.005787 -P 8.78906 0.06875 5.8088 -0.002397 0.002053 0.0025 -P 8.81916 5.84881 0.04922 -0.0055 0.001433 0.00136 -P 5.8616 0.01369 8.79727 0.006145 -9.3e-5 -0.005787 -P 5.84881 8.81916 0.04922 0.001433 -0.0055 0.00136 -P 8.78961 5.78452 5.77241 0.000926 0.001643 0.004539 -P 5.78452 8.78961 5.77241 0.001643 0.000926 0.004539 -P 5.82018 5.82018 8.80643 -0.003366 -0.003366 -0.000665 -P 2.94066 8.79535 8.78149 -0.005789 -0.000888 -0.00559 -P 8.79535 2.94066 8.78149 -0.000888 -0.005789 -0.00559 -P 8.79387 8.79387 2.95209 -0.001412 -0.001412 -0.007334 -P 2.951 0.02724 0.00261 0.001231 -0.000972 0.001278 -P 0.02724 2.951 0.00261 -0.000972 0.001231 0.001278 -P 0.01557 0.01557 2.93847 0.006229 0.006229 0.001558 -P 2.92927 0.00355 5.85448 0.00135 -0.000211 -0.003819 -P 0.00355 2.92927 5.85448 -0.000211 0.00135 -0.003819 -P 2.93426 5.8607 11.69866 0.004639 -0.002691 -0.002518 -P 0.03203 5.85548 2.93813 -0.001594 -0.002774 -0.002276 -P 5.8607 2.93426 11.69866 -0.002691 0.004639 -0.002518 -P 5.85548 0.03203 2.93813 -0.002774 -0.001594 -0.002276 -P 2.94566 5.87435 5.85161 -0.000691 -0.002315 -0.001322 -P 5.87435 2.94566 5.85161 -0.002315 -0.000691 -0.001322 -P 5.8582 5.8582 2.92671 -0.001122 -0.001122 -0.001693 -P 2.96064 2.96064 8.74084 -0.002386 -0.002386 -0.011197 -P 2.93706 8.79214 2.88198 -0.000174 -0.001055 -0.002966 -P 8.79214 2.93706 2.88198 -0.001055 -0.000174 -0.002966 -P 2.93988 2.93988 2.92918 -0.000292 -0.000292 -0.001716 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.84561894 stress="-0.63766 2.81716 1.19785 2.81716 -0.63766 1.19785 1.19785 1.19785 1.16153" pbc="T T T" -In 10.43167 10.43167 10.46497 0.005785 0.005785 -0.035679 -In 10.32029 7.17284 7.14386 -0.001201 0.055476 0.052166 -In 7.17284 10.32029 7.14386 0.055476 -0.001201 0.052166 -In 7.22154 7.22154 10.3767 0.022701 0.022701 -0.007698 -In 1.4446 10.2745 7.3492 -0.005712 0.003476 0.00496 -In 1.47005 7.35414 10.23688 -0.003963 -0.005889 0.015313 -In 10.2745 1.4446 7.3492 0.003476 -0.005712 0.00496 -In 10.26114 7.32647 1.50464 0.008737 -0.006053 -0.037687 -In 7.35414 1.47005 10.23688 -0.005889 -0.003963 0.015313 -In 7.32647 10.26114 1.50464 -0.006053 0.008737 -0.037687 -In 10.25415 10.25415 4.39672 0.021586 0.021586 0.023049 -In 10.24369 4.39483 10.24582 0.007655 0.004339 0.010953 -In 4.39483 10.24369 10.24582 0.004339 0.007655 0.010953 -In 7.31956 7.31956 4.3692 -0.004434 -0.004434 0.028208 -In 7.31316 4.40335 7.31844 0.008348 -0.019838 0.020161 -In 4.40335 7.31316 7.31844 -0.019838 0.008348 0.020161 -In 1.5824 1.5824 10.26605 -0.080068 -0.080068 0.032629 -In 1.51686 10.27578 1.50289 -0.094795 0.050778 -0.086199 -In 10.27578 1.51686 1.50289 0.050778 -0.094795 -0.086199 -In 1.50107 7.32671 4.35776 -0.027315 -0.007558 0.055729 -In 1.47037 4.40615 7.30339 -0.0473 0.020622 -0.031814 -In 7.32671 1.50107 4.35776 -0.007558 -0.027315 0.055729 -In 4.40615 1.47037 7.30339 0.020622 -0.0473 -0.031814 -In 7.31582 4.38642 1.47471 -0.024908 0.041537 -0.086576 -In 4.38642 7.31582 1.47471 0.041537 -0.024908 -0.086576 -In 10.28276 4.34807 4.33687 -0.034933 -0.041347 0.01085 -In 4.34807 10.28276 4.33687 -0.041347 -0.034933 0.01085 -In 4.38019 4.38019 10.26465 -0.02746 -0.02746 -0.073699 -In 1.48128 1.48128 4.39876 0.015477 0.015477 0.001242 -In 1.48003 4.41333 1.46287 0.017631 -0.003039 0.001499 -In 4.41333 1.48003 1.46287 -0.003039 0.017631 0.001499 -In 4.39715 4.39715 4.3895 -0.017982 -0.017982 0.013809 -P 9.67292 9.67292 8.26054 0.027486 0.027486 0.026472 -P 8.1502 8.1502 8.26346 -0.037554 -0.037554 0.026406 -P 0.1376 0.1376 8.85031 -0.043681 -0.043681 -0.034209 -P 0.06257 8.78237 0.0836 -0.034657 -0.013791 -0.04579 -P 8.78237 0.06257 0.0836 -0.013791 -0.034657 -0.04579 -P 0.05214 8.783 5.81166 -0.020489 0.010047 0.048338 -P 0.00541 5.864 8.7916 -0.003004 0.011353 -0.01631 -P 8.783 0.05214 5.81166 0.010047 -0.020489 0.048338 -P 8.81046 5.84373 0.04842 -0.00822 0.028838 -0.03324 -P 5.864 0.00541 8.7916 0.011353 -0.003004 -0.01631 -P 5.84373 8.81046 0.04842 0.028838 -0.00822 -0.03324 -P 8.77412 5.76429 5.74057 -0.030358 0.042678 0.090655 -P 5.76429 8.77412 5.74057 0.042678 -0.030358 0.090655 -P 5.80681 5.80681 8.80146 0.080225 0.080225 -0.0706 -P 2.93756 8.79632 8.77103 0.012811 -0.020527 -0.015726 -P 8.79632 2.93756 8.77103 -0.020527 0.012811 -0.015726 -P 8.79182 8.79182 2.94167 0.006668 0.006668 -0.006558 -P 2.95784 0.02199 0.00604 -0.007754 0.014749 -0.006647 -P 0.02199 2.95784 0.00604 0.014749 -0.007754 -0.006647 -P 0.01715 0.01715 2.93989 0.007785 0.007785 0.01063 -P 2.92735 0.0018 5.85481 -0.027777 0.030612 0.0393 -P 0.0018 2.92735 5.85481 0.030612 -0.027777 0.0393 -P 2.92882 5.86999 11.69601 -0.019346 0.02185 0.023703 -P 0.02445 5.85349 2.93296 0.02441 0.02644 -0.031093 -P 5.86999 2.92882 11.69601 0.02185 -0.019346 0.023703 -P 5.85349 0.02445 2.93296 0.02644 0.02441 -0.031093 -P 2.93444 5.86544 5.83977 0.016193 -0.007494 0.035312 -P 5.86544 2.93444 5.83977 -0.007494 0.016193 0.035312 -P 5.85471 5.85471 2.92058 -0.017929 -0.017929 -0.01621 -P 2.97238 2.97238 8.73461 0.045503 0.045503 0.088815 -P 2.94088 8.77826 2.90892 0.016184 0.055981 -0.023635 -P 8.77826 2.94088 2.90892 0.055981 0.016184 -0.023635 -P 2.94026 2.94026 2.91992 -0.017584 -0.017584 0.004949 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87009157 stress="-0.81761 2.71144 0.68552 2.71144 -0.81761 0.68552 0.68552 0.68552 1.2063" pbc="T T T" -In 10.40773 10.40773 10.42556 -0.003067 -0.003067 0.013379 -In 10.34683 7.20022 7.16733 -0.005704 0.011889 0.007742 -In 7.20022 10.34683 7.16733 0.011889 -0.005704 0.007742 -In 7.22971 7.22971 10.39855 -0.002428 -0.002428 -0.003148 -In 1.45884 10.27114 7.34661 0.001259 0.001016 -0.002255 -In 1.47877 7.34334 10.24507 0.001647 0.001218 7.4e-5 -In 10.27114 1.45884 7.34661 0.001016 0.001259 -0.002255 -In 10.26402 7.32586 1.51258 -0.000836 0.001775 -0.001558 -In 7.34334 1.47877 10.24507 0.001218 0.001647 7.4e-5 -In 7.32586 10.26402 1.51258 0.001775 -0.000836 -0.001558 -In 10.25897 10.25897 4.4066 0.004935 0.004935 -0.007956 -In 10.24947 4.39535 10.2508 0.001297 9.0e-5 0.002039 -In 4.39535 10.24947 10.2508 9.0e-5 0.001297 0.002039 -In 7.32164 7.32164 4.39127 -0.002929 -0.002929 -0.005972 -In 7.3232 4.41195 7.33234 -0.005811 0.000332 -0.002703 -In 4.41195 7.3232 7.33234 0.000332 -0.005811 -0.002703 -In 1.55345 1.55345 10.2539 -0.00432 -0.00432 -3.0e-6 -In 1.48439 10.27875 1.4697 0.002248 -0.001352 0.005138 -In 10.27875 1.48439 1.4697 -0.001352 0.002248 0.005138 -In 1.51731 7.33247 4.35684 0.00677 0.004043 -0.003125 -In 1.46995 4.40845 7.29781 0.006743 -0.004141 0.006944 -In 7.33247 1.51731 4.35684 0.004043 0.00677 -0.003125 -In 4.40845 1.46995 7.29781 -0.004141 0.006743 0.006944 -In 7.3134 4.39615 1.4621 0.005863 -0.002179 0.006819 -In 4.39615 7.3134 1.4621 -0.002179 0.005863 0.006819 -In 10.268 4.34966 4.33916 -0.000997 -0.00248 0.001857 -In 4.34966 10.268 4.33916 -0.00248 -0.000997 0.001857 -In 4.37773 4.37773 10.23964 -0.0028 -0.0028 0.004382 -In 1.48062 1.48062 4.39932 -0.000928 -0.000928 -1.5e-5 -In 1.48257 4.40829 1.46722 -0.001346 0.000674 0.000425 -In 4.40829 1.48257 1.46722 0.000674 -0.001346 0.000425 -In 4.3983 4.3983 4.39765 0.002235 0.002235 0.001746 -P 9.62653 9.62653 8.23643 -0.0095 -0.0095 -0.003014 -P 8.09511 8.09511 8.25132 -0.00458 -0.00458 0.00074 -P 0.1129 0.1129 8.82913 -0.000658 -0.000658 -0.005436 -P 0.03921 8.77258 0.05703 0.000226 0.006404 -0.000467 -P 8.77258 0.03921 0.05703 0.006404 0.000226 -0.000467 -P 0.06879 8.789 5.80886 0.001772 -0.001652 0.000791 -P 0.01368 5.86174 8.79714 -0.00025 0.005028 -0.004372 -P 8.789 0.06879 5.80886 -0.001652 0.001772 0.000791 -P 8.81904 5.84884 0.04925 -0.004426 0.00105 0.000986 -P 5.86174 0.01368 8.79714 0.005028 -0.00025 -0.004372 -P 5.84884 8.81904 0.04925 0.00105 -0.004426 0.000986 -P 8.78963 5.78455 5.77251 0.000907 0.00205 0.003746 -P 5.78455 8.78963 5.77251 0.00205 0.000907 0.003746 -P 5.8201 5.8201 8.80641 -0.003544 -0.003544 -9.9e-5 -P 2.94053 8.79533 8.78137 -0.003758 -0.000642 -0.004683 -P 8.79533 2.94053 8.78137 -0.000642 -0.003758 -0.004683 -P 8.79384 8.79384 2.95193 -0.000858 -0.000858 -0.005635 -P 2.95103 0.02721 0.00264 0.000567 -0.00082 0.001332 -P 0.02721 2.95103 0.00264 -0.00082 0.000567 0.001332 -P 0.0157 0.0157 2.9385 0.005451 0.005451 0.000337 -P 2.9293 0.00355 5.8544 0.001343 0.000551 -0.002677 -P 0.00355 2.9293 5.8544 0.000551 0.001343 -0.002677 -P 2.93437 5.86064 11.69861 0.003513 -0.001354 -0.001118 -P 0.032 5.85542 2.93807 -0.001368 -0.001509 -0.001564 -P 5.86064 2.93437 11.69861 -0.001354 0.003513 -0.001118 -P 5.85542 0.032 2.93807 -0.001509 -0.001368 -0.001564 -P 2.94564 5.8743 5.85158 -0.000933 -0.002263 -0.001384 -P 5.8743 2.94564 5.85158 -0.002263 -0.000933 -0.001384 -P 5.85817 5.85817 2.92668 -0.001288 -0.001288 -0.00197 -P 2.96059 2.96059 8.74059 -0.00213 -0.00213 -0.006094 -P 2.93706 8.79212 2.88191 6.2e-5 -4.6e-5 -0.002025 -P 8.79212 2.93706 2.88191 -4.6e-5 6.2e-5 -0.002025 -P 2.93987 2.93987 2.92914 -5.9e-5 -5.9e-5 -0.001169 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87016278 stress="-0.79243 2.66463 0.66478 2.66463 -0.79243 0.66478 0.66478 0.66478 1.17662" pbc="T T T" -In 10.40757 10.40757 10.42682 -0.002042 -0.002042 -0.014759 -In 10.34646 7.20092 7.16782 -0.001975 0.006137 0.00239 -In 7.20092 10.34646 7.16782 0.006137 -0.001975 0.00239 -In 7.22962 7.22962 10.39841 -0.003295 -0.003295 -0.00361 -In 1.4589 10.27118 7.34654 0.001007 0.001517 -0.003467 -In 1.47886 7.3434 10.24508 0.000889 0.00079 0.000203 -In 10.27118 1.4589 7.34654 0.001517 0.001007 -0.003467 -In 10.26395 7.32597 1.51253 0.000841 0.000483 -0.002729 -In 7.3434 1.47886 10.24508 0.00079 0.000889 0.000203 -In 7.32597 10.26395 1.51253 0.000483 0.000841 -0.002729 -In 10.25926 10.25926 4.40613 0.002418 0.002418 -0.00391 -In 10.24958 4.39533 10.25097 -0.000824 0.000991 -0.001493 -In 4.39533 10.24958 10.25097 0.000991 -0.000824 -0.001493 -In 7.32147 7.32147 4.3909 -0.001493 -0.001493 -0.002391 -In 7.32287 4.41198 7.33219 -0.003448 -0.000485 -0.001669 -In 4.41198 7.32287 7.33219 -0.000485 -0.003448 -0.001669 -In 1.55322 1.55322 10.25392 -0.002874 -0.002874 -0.000889 -In 1.48451 10.27862 1.47 0.001203 0.001467 0.002411 -In 10.27862 1.48451 1.47 0.001467 0.001203 0.002411 -In 1.51775 7.33275 4.35665 0.001517 2.1e-5 -0.000926 -In 1.4704 4.40816 7.29828 0.000491 -0.000326 0.0007 -In 7.33275 1.51775 4.35665 2.1e-5 0.001517 -0.000926 -In 4.40816 1.4704 7.29828 -0.000326 0.000491 0.0007 -In 7.31379 4.396 1.46253 0.000838 -0.000209 0.001919 -In 4.396 7.31379 1.46253 -0.000209 0.000838 0.001919 -In 10.26796 4.34948 4.33924 -0.001234 0.000737 0.002387 -In 4.34948 10.26796 4.33924 0.000737 -0.001234 0.002387 -In 4.3776 4.3776 10.23996 -0.002978 -0.002978 -0.001316 -In 1.48051 1.48051 4.39929 0.00191 0.00191 0.001521 -In 1.48247 4.40832 1.46725 0.000371 0.000718 -0.000336 -In 4.40832 1.48247 1.46725 0.000718 0.000371 -0.000336 -In 4.39845 4.39845 4.39777 0.000384 0.000384 0.000372 -P 9.62564 9.62564 8.23586 0.009618 0.009618 0.016069 -P 8.0952 8.0952 8.25127 -0.01886 -0.01886 0.004624 -P 0.11299 0.11299 8.82874 -0.00603 -0.00603 0.000227 -P 0.03915 8.77307 0.05692 0.00367 -0.001173 0.003513 -P 8.77307 0.03915 0.05692 -0.001173 0.00367 0.003513 -P 0.0689 8.78888 5.80899 0.001133 0.000121 -0.003062 -P 0.01368 5.86205 8.79685 -0.000606 0.002468 -0.001004 -P 8.78888 0.0689 5.80899 0.000121 0.001133 -0.003062 -P 8.81877 5.84891 0.04931 -0.001861 0.00024 0.000228 -P 5.86205 0.01368 8.79685 0.002468 -0.000606 -0.001004 -P 5.84891 8.81877 0.04931 0.00024 -0.001861 0.000228 -P 8.78967 5.78464 5.77274 0.000905 0.003025 0.002059 -P 5.78464 8.78967 5.77274 0.003025 0.000905 0.002059 -P 5.81994 5.81994 8.80638 -0.003973 -0.003973 0.001347 -P 2.94024 8.79528 8.78109 0.000946 -2.8e-5 -0.002495 -P 8.79528 2.94024 8.78109 -2.8e-5 0.000946 -0.002495 -P 8.79377 8.79377 2.95156 0.000451 0.000451 -0.001584 -P 2.95109 0.02717 0.00271 -0.00094 -0.00037 0.001555 -P 0.02717 2.95109 0.00271 -0.00037 -0.00094 0.001555 -P 0.01602 0.01602 2.93858 0.003694 0.003694 -0.002413 -P 2.92937 0.00354 5.85421 0.001363 0.002401 8.7e-5 -P 0.00354 2.92937 5.85421 0.002401 0.001363 8.7e-5 -P 2.9346 5.8605 11.69848 0.000944 0.001837 0.002262 -P 0.03192 5.85528 2.93796 -0.000815 0.00147 0.000194 -P 5.8605 2.9346 11.69848 0.001837 0.000944 0.002262 -P 5.85528 0.03192 2.93796 0.00147 -0.000815 0.000194 -P 2.94561 5.87418 5.85151 -0.001504 -0.002092 -0.001395 -P 5.87418 2.94561 5.85151 -0.002092 -0.001504 -0.001395 -P 5.85812 5.85812 2.92659 -0.001635 -0.001635 -0.002519 -P 2.96047 2.96047 8.74003 -0.001516 -0.001516 0.005848 -P 2.93705 8.79206 2.88176 0.000661 0.002385 0.000283 -P 8.79206 2.93705 2.88176 0.002385 0.000661 0.000283 -P 2.93986 2.93986 2.92905 0.000524 0.000524 0.000154 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87021583 stress="-0.79823 2.65453 0.6602 2.65453 -0.79823 0.6602 0.6602 0.6602 1.19337" pbc="T T T" -In 10.40745 10.40745 10.42676 -0.0012 -0.0012 -0.010636 -In 10.34628 7.20134 7.16806 -0.001612 0.006198 0.002011 -In 7.20134 10.34628 7.16806 0.006198 -0.001612 0.002011 -In 7.22948 7.22948 10.39824 -0.004585 -0.004585 0.000617 -In 1.45896 10.27124 7.3464 0.000972 0.001288 -0.003891 -In 1.47892 7.34345 10.24508 0.000854 0.000663 0.000242 -In 10.27124 1.45896 7.3464 0.001288 0.000972 -0.003891 -In 10.26395 7.32602 1.51243 0.000978 0.00016 -0.002949 -In 7.34345 1.47892 10.24508 0.000663 0.000854 0.000242 -In 7.32602 10.26395 1.51243 0.00016 0.000978 -0.002949 -In 10.25943 10.25943 4.40586 0.001791 0.001791 -0.003079 -In 10.24959 4.39536 10.25098 -0.001254 0.001217 -0.002201 -In 4.39536 10.24959 10.25098 0.001217 -0.001254 -0.002201 -In 7.32137 7.32137 4.39071 -0.000931 -0.000931 -0.001619 -In 7.32265 4.41197 7.33208 -0.002576 -0.000704 -0.001637 -In 4.41197 7.32265 7.33208 -0.000704 -0.002576 -0.001637 -In 1.55305 1.55305 10.2539 -0.003285 -0.003285 -0.000531 -In 1.48459 10.27863 1.47018 0.000815 0.002201 0.001125 -In 10.27863 1.48459 1.47018 0.002201 0.000815 0.001125 -In 1.51794 7.33284 4.35656 -3.3e-5 -0.001152 -0.000682 -In 1.47057 4.40806 7.29845 -0.00124 0.000816 -0.000232 -In 7.33284 1.51794 4.35656 -0.001152 -3.3e-5 -0.000682 -In 4.40806 1.47057 7.29845 0.000816 -0.00124 -0.000232 -In 7.31395 4.39595 1.46273 -0.000284 0.000324 0.000291 -In 4.39595 7.31395 1.46273 0.000324 -0.000284 0.000291 -In 10.2679 4.34944 4.33934 -0.000954 0.002165 0.002637 -In 4.34944 10.2679 4.33934 0.002165 -0.000954 0.002637 -In 4.37747 4.37747 10.24002 -0.002911 -0.002911 -0.000931 -In 1.48054 1.48054 4.39933 0.00287 0.00287 0.001666 -In 1.48245 4.40835 1.46726 0.000718 0.000783 -0.000384 -In 4.40835 1.48245 1.46726 0.000783 0.000718 -0.000384 -In 4.39851 4.39851 4.39781 -0.000271 -0.000271 -0.000328 -P 9.62566 9.62566 8.23619 0.002346 0.002346 0.012085 -P 8.09462 8.09462 8.25141 -0.011922 -0.011922 0.001209 -P 0.11282 0.11282 8.82862 -0.005428 -0.005428 0.000327 -P 0.03924 8.77319 0.057 0.003492 -0.001479 0.003002 -P 8.77319 0.03924 0.057 -0.001479 0.003492 0.003002 -P 0.06897 8.78885 5.80893 0.00068 0.001159 -0.003933 -P 0.01366 5.86223 8.79672 -0.000438 0.00135 0.000145 -P 8.78885 0.06897 5.80893 0.001159 0.00068 -0.003933 -P 8.81862 5.84894 0.04934 -0.000956 -0.000128 -0.000341 -P 5.86223 0.01366 8.79672 0.00135 -0.000438 0.000145 -P 5.84894 8.81862 0.04934 -0.000128 -0.000956 -0.000341 -P 8.78972 5.78476 5.77288 0.000264 0.00302 0.001515 -P 5.78476 8.78972 5.77288 0.00302 0.000264 0.001515 -P 5.81975 5.81975 8.80641 -0.004192 -0.004192 0.000898 -P 2.94018 8.79527 8.78092 0.002169 0.000148 -0.001746 -P 8.79527 2.94018 8.78092 0.000148 0.002169 -0.001746 -P 8.79376 8.79376 2.95139 0.000779 0.000779 -0.000344 -P 2.95108 0.02714 0.00278 -0.000841 -0.000317 0.000837 -P 0.02714 2.95108 0.00278 -0.000317 -0.000841 0.000837 -P 0.01624 0.01624 2.93853 0.002809 0.002809 -0.002213 -P 2.92943 0.00361 5.85415 0.001207 0.002659 0.000903 -P 0.00361 2.92943 5.85415 0.002659 0.001207 0.000903 -P 2.93471 5.86052 11.69851 0.000114 0.002325 0.002563 -P 0.03187 5.85528 2.93793 -0.000623 0.00186 0.000708 -P 5.86052 2.93471 11.69851 0.002325 0.000114 0.002563 -P 5.85528 0.03187 2.93793 0.00186 -0.000623 0.000708 -P 2.94555 5.87407 5.85145 -0.001278 -0.00175 -0.001201 -P 5.87407 2.94555 5.85145 -0.00175 -0.001278 -0.001201 -P 5.85804 5.85804 2.92648 -0.001449 -0.001449 -0.001792 -P 2.96038 2.96038 8.74003 -0.001812 -0.001812 0.00756 -P 2.93707 8.79212 2.88172 0.000984 0.002651 0.001563 -P 8.79212 2.93707 2.88172 0.002651 0.000984 0.001563 -P 2.93987 2.93987 2.92903 0.000777 0.000777 0.000419 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87025545 stress="-0.8195 2.61966 0.64704 2.61966 -0.8195 0.64704 0.64704 0.64704 1.22581" pbc="T T T" -In 10.40716 10.40716 10.4266 0.001535 0.001535 -0.000278 -In 10.34585 7.20235 7.16862 0.000288 0.00415 -0.000148 -In 7.20235 10.34585 7.16862 0.00415 0.000288 -0.000148 -In 7.22916 7.22916 10.39785 -0.006819 -0.006819 0.011642 -In 1.45908 10.27139 7.34607 0.000607 0.000404 -0.004086 -In 1.47906 7.34356 10.2451 0.000525 0.000195 0.000415 -In 10.27139 1.45908 7.34607 0.000404 0.000607 -0.004086 -In 10.26396 7.32614 1.51218 0.001306 -0.000912 -0.002842 -In 7.34356 1.47906 10.2451 0.000195 0.000525 0.000415 -In 7.32614 10.26396 1.51218 -0.000912 0.001306 -0.002842 -In 10.25984 10.25984 4.4052 -0.000709 -0.000709 0.000306 -In 10.24961 4.39542 10.25099 -0.002295 0.001563 -0.003912 -In 4.39542 10.24961 10.25099 0.001563 -0.002295 -0.003912 -In 7.32112 7.32112 4.39024 0.001128 0.001128 0.001298 -In 7.32213 4.41196 7.33184 0.000834 -0.001167 -0.000881 -In 4.41196 7.32213 7.33184 -0.001167 0.000834 -0.000881 -In 1.55266 1.55266 10.25385 -0.003361 -0.003361 0.000488 -In 1.48478 10.27865 1.47061 -0.00051 0.003945 -0.002835 -In 10.27865 1.48478 1.47061 0.003945 -0.00051 -0.002835 -In 1.51839 7.33306 4.35634 -0.004869 -0.004561 0.000515 -In 1.47096 4.40782 7.29887 -0.006313 0.004207 -0.003428 -In 7.33306 1.51839 4.35634 -0.004561 -0.004869 0.000515 -In 4.40782 1.47096 7.29887 0.004207 -0.006313 -0.003428 -In 7.31431 4.39582 1.46322 -0.003768 0.001934 -0.004665 -In 4.39582 7.31431 1.46322 0.001934 -0.003768 -0.004665 -In 10.26777 4.34935 4.33958 0.000102 0.005826 0.00252 -In 4.34935 10.26777 4.33958 0.005826 0.000102 0.00252 -In 4.37714 4.37714 10.24017 -0.001907 -0.001907 -0.00038 -In 1.4806 1.4806 4.39942 0.004879 0.004879 0.001611 -In 1.48241 4.40843 1.46726 0.001534 0.000941 -0.000355 -In 4.40843 1.48241 1.46726 0.000941 0.001534 -0.000355 -In 4.39866 4.39866 4.39793 -0.002265 -0.002265 -0.002416 -P 9.62571 9.62571 8.23699 -0.014904 -0.014904 0.002659 -P 8.09324 8.09324 8.25173 0.004909 0.004909 -0.007019 -P 0.11243 0.11243 8.82833 -0.004072 -0.004072 0.000646 -P 0.03948 8.77348 0.05718 0.003239 -0.002237 0.001754 -P 8.77348 0.03948 0.05718 -0.002237 0.003239 0.001754 -P 0.06913 8.78876 5.80879 -0.000513 0.003543 -0.006053 -P 0.01361 5.86266 8.79642 -1.5e-5 -0.001406 0.002748 -P 8.78876 0.06913 5.80879 0.003543 -0.000513 -0.006053 -P 8.81826 5.84902 0.04941 0.001196 -0.000969 -0.001726 -P 5.86266 0.01361 8.79642 -0.001406 -1.5e-5 0.002748 -P 5.84902 8.81826 0.04941 -0.000969 0.001196 -0.001726 -P 8.78982 5.78505 5.77322 -0.001138 0.003082 0.00025 -P 5.78505 8.78982 5.77322 0.003082 -0.001138 0.00025 -P 5.81932 5.81932 8.80649 -0.004701 -0.004701 -6.2e-5 -P 2.94002 8.79523 8.78051 0.00524 0.000611 3.9e-5 -P 8.79523 2.94002 8.78051 0.000611 0.00524 3.9e-5 -P 8.79374 8.79374 2.95098 0.00158 0.00158 0.00293 -P 2.95106 0.02707 0.00295 -0.000648 -0.000118 -0.000914 -P 0.02707 2.95106 0.00295 -0.000118 -0.000648 -0.000914 -P 0.01677 0.01677 2.9384 0.000746 0.000746 -0.001834 -P 2.92959 0.00378 5.85401 0.000994 0.003403 0.002964 -P 0.00378 2.92959 5.85401 0.003403 0.000994 0.002964 -P 2.93496 5.86056 11.69858 -0.001798 0.003642 0.003368 -P 0.03174 5.85529 2.93785 -0.000184 0.002891 0.002132 -P 5.86056 2.93496 11.69858 0.003642 -0.001798 0.003368 -P 5.85529 0.03174 2.93785 0.002891 -0.000184 0.002132 -P 2.94541 5.87382 5.85129 -0.000983 -0.000923 -0.00072 -P 5.87382 2.94541 5.85129 -0.000923 -0.000983 -0.00072 -P 5.85787 5.85787 2.92622 -0.001063 -0.001063 -0.000228 -P 2.96017 2.96017 8.74004 -0.002521 -0.002521 0.011994 -P 2.93711 8.79226 2.88163 0.001802 0.003427 0.004641 -P 8.79226 2.93711 2.88163 0.003427 0.001802 0.004641 -P 2.9399 2.9399 2.92898 0.001441 0.001441 0.001087 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85452386 stress="-0.70484 2.77971 1.28008 2.77971 -0.70484 1.28008 1.28008 1.28008 1.23302" pbc="T T T" -In 10.43206 10.43206 10.46322 -0.000843 -0.000843 -0.009678 -In 10.32011 7.17575 7.1465 -0.008356 0.047342 0.053693 -In 7.17575 10.32011 7.1465 0.047342 -0.008356 0.053693 -In 7.22258 7.22258 10.37623 0.021341 0.021341 0.003221 -In 1.44425 10.27471 7.34938 0.004014 -0.006501 0.007708 -In 1.46983 7.35378 10.2377 0.000809 -0.005328 0.001492 -In 10.27471 1.44425 7.34938 -0.006501 0.004014 0.007708 -In 10.26161 7.3261 1.50268 -0.00071 -0.001123 -0.021464 -In 7.35378 1.46983 10.2377 -0.005328 0.000809 0.001492 -In 7.3261 10.26161 1.50268 -0.001123 -0.00071 -0.021464 -In 10.25555 10.25555 4.39819 0.00617 0.00617 0.009655 -In 10.24433 4.39516 10.24664 0.000243 0.000214 -0.004348 -In 4.39516 10.24433 10.24664 0.000214 0.000243 -0.004348 -In 7.31936 7.31936 4.37118 -0.006607 -0.006607 0.006463 -In 7.31367 4.40236 7.31955 0.002387 -0.011493 0.011605 -In 4.40236 7.31367 7.31955 -0.011493 0.002387 0.011605 -In 1.57826 1.57826 10.26766 -0.048544 -0.048544 -0.002201 -In 1.51196 10.27831 1.49841 -0.061692 0.024018 -0.056933 -In 10.27831 1.51196 1.49841 0.024018 -0.061692 -0.056933 -In 1.49947 7.3261 4.36124 0.001311 0.015382 0.019522 -In 1.46792 4.4073 7.30168 -0.013395 0.002364 0.001139 -In 7.3261 1.49947 4.36124 0.015382 0.001311 0.019522 -In 4.4073 1.46792 7.30168 0.002364 -0.013395 0.001139 -In 7.31432 4.38877 1.47002 0.002228 0.019515 -0.041933 -In 4.38877 7.31432 1.47002 0.019515 0.002228 -0.041933 -In 10.28197 4.34682 4.3388 -0.036641 -0.016734 0.001889 -In 4.34682 10.28197 4.3388 -0.016734 -0.036641 0.001889 -In 4.38017 4.38017 10.26223 0.003985 0.003985 -0.062212 -In 1.48238 1.48238 4.3991 0.004819 0.004819 -0.001345 -In 1.48117 4.41359 1.46329 0.008265 -0.009778 -0.000796 -In 4.41359 1.48117 1.46329 -0.009778 0.008265 -0.000796 -In 4.39638 4.39638 4.39056 -0.015998 -0.015998 0.002084 -P 9.67415 9.67415 8.26181 -0.012932 -0.012932 0.000259 -P 8.14844 8.14844 8.26477 0.00141 0.00141 0.009506 -P 0.13534 0.13534 8.84858 -0.027555 -0.027555 -0.026628 -P 0.06079 8.78173 0.08128 -0.03218 -0.007269 -0.045601 -P 8.78173 0.06079 0.08128 -0.007269 -0.03218 -0.045601 -P 0.05114 8.78355 5.81415 -0.013383 0.011722 0.03523 -P 0.00532 5.86457 8.7908 -0.004729 0.01012 -0.003365 -P 8.78355 0.05114 5.81415 0.011722 -0.013383 0.03523 -P 8.81003 5.84522 0.04676 0.000972 0.022928 -0.032302 -P 5.86457 0.00532 8.7908 0.01012 -0.004729 -0.003365 -P 5.84522 8.81003 0.04676 0.022928 0.000972 -0.032302 -P 8.77262 5.76655 5.74527 0.000345 0.021476 0.059207 -P 5.76655 8.77262 5.74527 0.021476 0.000345 0.059207 -P 5.81104 5.81104 8.79798 0.038821 0.038821 -0.028376 -P 2.93816 8.795 8.77 0.001394 -0.001027 0.00582 -P 8.795 2.93816 8.77 -0.001027 0.001394 0.00582 -P 8.79211 8.79211 2.9409 0.007698 0.007698 0.003204 -P 2.95727 0.02238 0.00535 0.000573 0.014863 0.001766 -P 0.02238 2.95727 0.00535 0.014863 0.000573 0.001766 -P 0.01725 0.01725 2.94034 0.012351 0.012351 0.015711 -P 2.926 0.0033 5.85666 -0.022504 0.014188 0.022578 -P 0.0033 2.926 5.85666 0.014188 -0.022504 0.022578 -P 2.92791 5.87102 11.69729 -0.005552 0.000584 -0.003595 -P 0.02581 5.85473 2.93103 0.004142 0.008602 -0.001713 -P 5.87102 2.92791 11.69729 0.000584 -0.005552 -0.003595 -P 5.85473 0.02581 2.93103 0.008602 0.004142 -0.001713 -P 2.93516 5.86504 5.84148 0.011036 -0.003881 0.025016 -P 5.86504 2.93516 5.84148 -0.003881 0.011036 0.025016 -P 5.85359 5.85359 2.91935 -0.008499 -0.008499 -0.001243 -P 2.97325 2.97325 8.73794 0.010071 0.010071 0.050295 -P 2.94069 8.78062 2.90625 5.2e-5 0.029674 -0.022335 -P 8.78062 2.94069 2.90625 0.029674 5.2e-5 -0.022335 -P 2.93903 2.93903 2.91997 -0.004176 -0.004176 0.006726 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85803912 stress="-0.76981 2.73792 1.36829 2.73792 -0.76981 1.36829 1.36829 1.36829 1.3211" pbc="T T T" -In 10.4325 10.4325 10.46123 -0.00842 -0.00842 0.020087 -In 10.31991 7.17904 7.14949 -0.016363 0.038369 0.055793 -In 7.17904 10.31991 7.14949 0.038369 -0.016363 0.055793 -In 7.22376 7.22376 10.3757 0.019887 0.019887 0.016018 -In 1.44386 10.27494 7.34959 0.015206 -0.017765 0.010958 -In 1.46959 7.35337 10.23862 0.006274 -0.004647 -0.014028 -In 10.27494 1.44386 7.34959 -0.017765 0.015206 0.010958 -In 10.26214 7.32568 1.50047 -0.011337 0.004518 -0.003099 -In 7.35337 1.46959 10.23862 -0.004647 0.006274 -0.014028 -In 7.32568 10.26214 1.50047 0.004518 -0.011337 -0.003099 -In 10.25714 10.25714 4.39985 -0.011087 -0.011087 -0.005305 -In 10.24507 4.39553 10.24756 -0.008104 -0.004385 -0.021577 -In 4.39553 10.24507 10.24756 -0.004385 -0.008104 -0.021577 -In 7.31914 7.31914 4.37343 -0.00897 -0.00897 -0.018135 -In 7.31425 4.40124 7.32081 -0.004532 -0.00214 0.001897 -In 4.40124 7.31425 7.32081 -0.00214 -0.004532 0.001897 -In 1.57356 1.57356 10.26949 -0.01316 -0.01316 -0.041165 -In 1.50642 10.28119 1.49335 -0.024814 -0.005767 -0.023868 -In 10.28119 1.50642 1.49335 -0.005767 -0.024814 -0.023868 -In 1.49765 7.32541 4.36519 0.032892 0.040684 -0.02115 -In 1.46514 4.40861 7.29974 0.024444 -0.017616 0.038073 -In 7.32541 1.49765 4.36519 0.040684 0.032892 -0.02115 -In 4.40861 1.46514 7.29974 -0.017616 0.024444 0.038073 -In 7.31263 4.39144 1.46471 0.032593 -0.00482 0.008215 -In 4.39144 7.31263 1.46471 -0.00482 0.032593 0.008215 -In 10.28107 4.3454 4.34099 -0.03905 0.010108 -0.008405 -In 4.3454 10.28107 4.34099 0.010108 -0.03905 -0.008405 -In 4.38015 4.38015 10.25948 0.039066 0.039066 -0.049049 -In 1.48363 1.48363 4.39949 -0.007313 -0.007313 -0.004272 -In 1.48247 4.41389 1.46377 -0.00221 -0.017625 -0.003464 -In 4.41389 1.48247 1.46377 -0.017625 -0.00221 -0.003464 -In 4.3955 4.3955 4.39177 -0.01393 -0.01393 -0.011335 -P 9.67553 9.67553 8.26326 -0.057963 -0.057963 -0.029873 -P 8.14645 8.14645 8.26626 0.044804 0.044804 -0.01012 -P 0.13278 0.13278 8.84661 -0.009171 -0.009171 -0.018103 -P 0.05878 8.78101 0.07865 -0.029319 0.000149 -0.045386 -P 8.78101 0.05878 0.07865 0.000149 -0.029319 -0.045386 -P 0.05 8.78417 5.81697 -0.005309 0.013664 0.02032 -P 0.00521 5.86521 8.78989 -0.00666 0.008761 0.01129 -P 8.78417 0.05 5.81697 0.013664 -0.005309 0.02032 -P 8.80955 5.84692 0.04487 0.011505 0.016195 -0.031188 -P 5.86521 0.00521 8.78989 0.008761 -0.00666 0.01129 -P 5.84692 8.80955 0.04487 0.016195 0.011505 -0.031188 -P 8.77092 5.7691 5.75059 0.034799 -0.002131 0.023947 -P 5.7691 8.77092 5.75059 -0.002131 0.034799 0.023947 -P 5.81583 5.81583 8.79403 -0.007403 -0.007403 0.01858 -P 2.93885 8.7935 8.76883 -0.01176 0.021229 0.030362 -P 8.7935 2.93885 8.76883 0.021229 -0.01176 0.030362 -P 8.79243 8.79243 2.94003 0.008851 0.008851 0.014151 -P 2.95662 0.02282 0.00458 0.010033 0.01493 0.011327 -P 0.02282 2.95662 0.00458 0.01493 0.010033 0.011327 -P 0.01738 0.01738 2.94085 0.017551 0.017551 0.021463 -P 2.92446 0.00501 5.85876 -0.016723 -0.004415 0.00366 -P 0.00501 2.92446 5.85876 -0.004415 -0.016723 0.00366 -P 2.92687 5.87219 11.69874 0.009712 -0.023298 -0.034404 -P 0.02735 5.85614 2.92883 -0.018296 -0.011023 0.031212 -P 5.87219 2.92687 11.69874 -0.023298 0.009712 -0.034404 -P 5.85614 0.02735 2.92883 -0.011023 -0.018296 0.031212 -P 2.93597 5.86458 5.84342 0.005223 0.000177 0.013415 -P 5.86458 2.93597 5.84342 0.000177 0.005223 0.013415 -P 5.85231 5.85231 2.91795 0.002075 0.002075 0.015514 -P 2.97424 2.97424 8.7417 -0.030228 -0.030228 0.006434 -P 2.94047 8.78329 2.90323 -0.017698 0.000651 -0.020651 -P 8.78329 2.94047 2.90323 0.000651 -0.017698 -0.020651 -P 2.93764 2.93764 2.92003 0.011102 0.011102 0.008613 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86183639 stress="-0.65023 2.87963 1.36435 2.87963 -0.65023 1.36435 1.36435 1.36435 1.26463" pbc="T T T" -In 10.43215 10.43215 10.46169 -0.009573 -0.009573 -0.030208 -In 10.31882 7.18268 7.15408 0.003294 0.013892 0.028801 -In 7.18268 10.31882 7.15408 0.013892 0.003294 0.028801 -In 7.22545 7.22545 10.37647 0.013957 0.013957 -0.009572 -In 1.44464 10.27394 7.35034 0.011855 -0.009542 0.005803 -In 1.46987 7.35292 10.23812 0.006445 -0.008294 -0.009096 -In 10.27394 1.44464 7.35034 -0.009542 0.011855 0.005803 -In 10.26165 7.3258 1.49941 -0.00411 0.001664 0.008917 -In 7.35292 1.46987 10.23812 -0.008294 0.006445 -0.009096 -In 7.3258 10.26165 1.49941 0.001664 -0.00411 0.008917 -In 10.25708 10.25708 4.40017 -0.00446 -0.00446 -0.000861 -In 10.24486 4.3954 10.24659 0.00416 -0.004521 -0.010313 -In 4.3954 10.24486 10.24659 -0.004521 0.00416 -0.010313 -In 7.3185 7.3185 4.37319 -0.005112 -0.005112 -0.001277 -In 7.3142 4.40067 7.32142 0.001939 0.000911 0.003297 -In 4.40067 7.3142 7.32142 0.000911 0.001939 0.003297 -In 1.57093 1.57093 10.26767 -0.008186 -0.008186 -0.026667 -In 1.50273 10.28195 1.48991 -0.013235 -0.00963 -0.01314 -In 10.28195 1.50273 1.48991 -0.00963 -0.013235 -0.01314 -In 1.49896 7.32763 4.36543 0.02088 0.029027 -0.014366 -In 1.46556 4.40804 7.30133 0.017651 -0.017883 0.028654 -In 7.32763 1.49896 4.36543 0.029027 0.02088 -0.014366 -In 4.40804 1.46556 7.30133 -0.017883 0.017651 0.028654 -In 7.31397 4.39218 1.46314 0.022477 -0.00794 0.008886 -In 4.39218 7.31397 1.46314 -0.00794 0.022477 0.008886 -In 10.27832 4.34547 4.34133 -0.020341 0.002918 0.000251 -In 4.34547 10.27832 4.34133 0.002918 -0.020341 0.000251 -In 4.38254 4.38254 10.2554 0.021069 0.021069 -0.031047 -In 1.48367 1.48367 4.39938 -0.00204 -0.00204 0.005457 -In 1.48284 4.41292 1.46374 -0.003626 -0.001269 0.003499 -In 4.41292 1.48284 1.46374 -0.001269 -0.003626 0.003499 -In 4.3943 4.3943 4.39155 -0.003127 -0.003127 -0.000743 -P 9.67251 9.67251 8.26199 0.018676 0.018676 0.006608 -P 8.14842 8.14842 8.26621 -0.030296 -0.030296 0.01678 -P 0.13121 0.13121 8.84473 -0.012107 -0.012107 -0.005965 -P 0.0562 8.78074 0.07484 -0.014074 -0.009591 -0.023184 -P 8.78074 0.0562 0.07484 -0.009591 -0.014074 -0.023184 -P 0.04923 8.78525 5.81931 0.003709 0.002429 0.003729 -P 0.00476 5.866 8.79024 -0.002681 0.003101 0.011318 -P 8.78525 0.04923 5.81931 0.002429 0.003709 0.003729 -P 8.81007 5.84857 0.04222 0.013991 0.002765 -0.014623 -P 5.866 0.00476 8.79024 0.003101 -0.002681 0.011318 -P 5.84857 8.81007 0.04222 0.002765 0.013991 -0.014623 -P 8.7724 5.76996 5.75414 0.02375 0.004732 0.010408 -P 5.76996 8.7724 5.75414 0.004732 0.02375 0.010408 -P 5.81724 5.81724 8.79363 0.003614 0.003614 0.015859 -P 2.93839 8.79422 8.77024 -0.006794 0.010021 0.021226 -P 8.79422 2.93839 8.77024 0.010021 -0.006794 0.021226 -P 8.7931 8.7931 2.94056 0.001076 0.001076 0.007812 -P 2.95699 0.02391 0.00498 0.002077 0.002713 -0.001563 -P 0.02391 2.95699 0.00498 0.002713 0.002077 -0.001563 -P 0.0185 0.0185 2.94236 0.002993 0.002993 0.00633 -P 2.92284 0.0054 5.8598 0.004925 -0.013828 -0.006417 -P 0.0054 2.92284 5.8598 -0.013828 0.004925 -0.006417 -P 2.92707 5.87122 11.69719 0.015851 -0.018119 -0.025405 -P 0.02683 5.85602 2.92989 -0.011671 -0.006407 0.025198 -P 5.87122 2.92707 11.69719 -0.018119 0.015851 -0.025405 -P 5.85602 0.02683 2.92989 -0.006407 -0.011671 0.025198 -P 2.93661 5.86441 5.845 -0.004512 0.001598 0.001161 -P 5.86441 2.93661 5.845 0.001598 -0.004512 0.001161 -P 5.85194 5.85194 2.91836 0.001499 0.001499 0.003886 -P 2.97276 2.97276 8.74357 -0.019587 -0.019587 0.002454 -P 2.9393 8.78437 2.90078 -0.01741 0.002398 -0.024755 -P 8.78437 2.9393 2.90078 0.002398 -0.01741 -0.024755 -P 2.93778 2.93778 2.92058 0.005914 0.005914 0.004579 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86263713 stress="-0.5597 2.98143 1.36181 2.98143 -0.5597 1.36181 1.36181 1.36181 1.22496" pbc="T T T" -In 10.4319 10.4319 10.46203 -0.010291 -0.010291 -0.066405 -In 10.31804 7.18531 7.1574 0.017743 -0.004056 0.009204 -In 7.18531 10.31804 7.1574 -0.004056 0.017743 0.009204 -In 7.22666 7.22666 10.37703 0.009663 0.009663 -0.02805 -In 1.4452 10.27322 7.35089 0.009462 -0.003627 0.002112 -In 1.47008 7.3526 10.23776 0.006583 -0.010924 -0.005537 -In 10.27322 1.4452 7.35089 -0.003627 0.009462 0.002112 -In 10.2613 7.32588 1.49865 0.001077 -0.000371 0.017565 -In 7.3526 1.47008 10.23776 -0.010924 0.006583 -0.005537 -In 7.32588 10.2613 1.49865 -0.000371 0.001077 0.017565 -In 10.25703 10.25703 4.4004 0.000317 0.000317 0.002359 -In 10.2447 4.39531 10.24589 0.013004 -0.004577 -0.002198 -In 4.39531 10.2447 10.24589 -0.004577 0.013004 -0.002198 -In 7.31804 7.31804 4.37302 -0.002317 -0.002317 0.010841 -In 7.31416 4.40027 7.32186 0.00662 0.003166 0.004289 -In 4.40027 7.31416 7.32186 0.003166 0.00662 0.004289 -In 1.56903 1.56903 10.26636 -0.004594 -0.004594 -0.016188 -In 1.50007 10.2825 1.48743 -0.004877 -0.012305 -0.005371 -In 10.2825 1.50007 1.48743 -0.012305 -0.004877 -0.005371 -In 1.49991 7.32924 4.3656 0.012254 0.020657 -0.009514 -In 1.46586 4.40763 7.30247 0.012771 -0.018083 0.021858 -In 7.32924 1.49991 4.3656 0.020657 0.012254 -0.009514 -In 4.40763 1.46586 7.30247 -0.018083 0.012771 0.021858 -In 7.31494 4.39272 1.46201 0.01525 -0.010193 0.009364 -In 4.39272 7.31494 1.46201 -0.010193 0.01525 0.009364 -In 10.27634 4.34552 4.34157 -0.006908 -0.002185 0.006388 -In 4.34552 10.27634 4.34157 -0.002185 -0.006908 0.006388 -In 4.38427 4.38427 10.25246 0.007831 0.007831 -0.017751 -In 1.4837 1.4837 4.3993 0.001803 0.001803 0.012481 -In 1.48311 4.41222 1.46372 -0.004612 0.010497 0.008514 -In 4.41222 1.48311 1.46372 0.010497 -0.004612 0.008514 -In 4.39344 4.39344 4.39139 0.004698 0.004698 0.006932 -P 9.67033 9.67033 8.26107 0.075268 0.075268 0.032862 -P 8.14985 8.14985 8.26618 -0.085792 -0.085792 0.036396 -P 0.13009 0.13009 8.84338 -0.014246 -0.014246 0.00276 -P 0.05433 8.78054 0.07209 -0.003 -0.016784 -0.007124 -P 8.78054 0.05433 0.07209 -0.016784 -0.003 -0.007124 -P 0.04868 8.78603 5.821 0.010188 -0.005646 -0.008241 -P 0.00443 5.86657 8.79048 0.000169 -0.000974 0.011319 -P 8.78603 0.04868 5.821 -0.005646 0.010188 -0.008241 -P 8.81044 5.84976 0.0403 0.015871 -0.006982 -0.002646 -P 5.86657 0.00443 8.79048 -0.000974 0.000169 0.011319 -P 5.84976 8.81044 0.0403 -0.006982 0.015871 -0.002646 -P 8.77347 5.77059 5.75669 0.015815 0.009592 0.000669 -P 5.77059 8.77347 5.75669 0.009592 0.015815 0.000669 -P 5.81826 5.81826 8.79335 0.011653 0.011653 0.01377 -P 2.93806 8.79474 8.77126 -0.003241 0.001928 0.014641 -P 8.79474 2.93806 8.77126 0.001928 -0.003241 0.014641 -P 8.79359 8.79359 2.94094 -0.00453 -0.00453 0.003209 -P 2.95725 0.0247 0.00526 -0.003739 -0.006127 -0.01089 -P 0.0247 2.95725 0.00526 -0.006127 -0.003739 -0.01089 -P 0.01931 0.01931 2.94346 -0.00757 -0.00757 -0.004705 -P 2.92167 0.00568 5.86055 0.020444 -0.020553 -0.013585 -P 0.00568 2.92167 5.86055 -0.020553 0.020444 -0.013585 -P 2.92721 5.87051 11.69608 0.020268 -0.014401 -0.018973 -P 0.02645 5.85592 2.93066 -0.006937 -0.003093 0.020836 -P 5.87051 2.92721 11.69608 -0.014401 0.020268 -0.018973 -P 5.85592 0.02645 2.93066 -0.003093 -0.006937 0.020836 -P 2.93707 5.86429 5.84614 -0.011499 0.002585 -0.007666 -P 5.86429 2.93707 5.84614 0.002585 -0.011499 -0.007666 -P 5.85167 5.85167 2.91866 0.001092 0.001092 -0.004487 -P 2.9717 2.9717 8.74491 -0.011838 -0.011838 -0.00038 -P 2.93846 8.78515 2.89901 -0.017169 0.003624 -0.027654 -P 8.78515 2.93846 2.89901 0.003624 -0.017169 -0.027654 -P 2.93789 2.93789 2.92097 0.002143 0.002143 0.001639 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86449128 stress="-0.70186 2.89196 1.28546 2.89196 -0.70186 1.28546 1.28546 1.28546 1.4118" pbc="T T T" -In 10.43092 10.43092 10.4577 -0.004423 -0.004423 0.009252 -In 10.31849 7.18772 7.16145 0.014072 0.000911 0.002675 -In 7.18772 10.31849 7.16145 0.000911 0.014072 0.002675 -In 7.22858 7.22858 10.37564 -0.004234 -0.004234 0.033754 -In 1.44645 10.27223 7.35159 0.006536 0.002606 -0.007175 -In 1.47076 7.35151 10.237 0.006212 -0.013551 0.007966 -In 10.27223 1.44645 7.35159 0.002606 0.006536 -0.007175 -In 10.26101 7.32594 1.4991 0.006045 -0.005348 0.017873 -In 7.35151 1.47076 10.237 -0.013551 0.006212 0.007966 -In 7.32594 10.26101 1.4991 -0.005348 0.006045 0.017873 -In 10.25701 10.25701 4.4008 0.003178 0.003178 0.005559 -In 10.24546 4.3949 10.24502 0.015911 -0.00241 0.009629 -In 4.3949 10.24546 10.24502 -0.00241 0.015911 0.009629 -In 7.31741 7.31741 4.37361 0.000537 0.000537 0.018832 -In 7.31459 4.40007 7.32261 0.010105 0.002616 0.00015 -In 4.40007 7.31459 7.32261 0.002616 0.010105 0.00015 -In 1.56675 1.56675 10.26388 -0.005808 -0.005808 0.009777 -In 1.497 10.2822 1.4845 -0.007045 -0.003878 -0.01011 -In 10.2822 1.497 1.4845 -0.003878 -0.007045 -0.01011 -In 1.50175 7.33235 4.36511 -0.001879 6.0e-5 -0.004137 -In 1.46707 4.40593 7.30518 -0.005693 -0.005076 0.000235 -In 7.33235 1.50175 4.36511 6.0e-5 -0.001879 -0.004137 -In 4.40593 1.46707 7.30518 -0.005076 -0.005693 0.000235 -In 7.31701 4.39255 1.46151 -0.002103 -0.0026 -0.005813 -In 4.39255 7.31701 1.46151 -0.0026 -0.002103 -0.005813 -In 10.27382 4.34542 4.34227 -0.002017 -0.007522 -0.000402 -In 4.34542 10.27382 4.34227 -0.007522 -0.002017 -0.000402 -In 4.38659 4.38659 10.24818 -0.011448 -0.011448 -0.004428 -In 1.48385 1.48385 4.40009 0.002358 0.002358 0.013851 -In 1.48306 4.41224 1.4643 -0.004443 0.018579 0.00481 -In 4.41224 1.48306 1.4643 0.018579 -0.004443 0.00481 -In 4.39289 4.39289 4.39171 0.011766 0.011766 0.011555 -P 9.67338 9.67338 8.26243 -0.032618 -0.032618 -0.035124 -P 8.14528 8.14528 8.26871 0.014549 0.014549 -0.023038 -P 0.12793 0.12793 8.84218 -0.000512 -0.000512 -0.007376 -P 0.0522 8.77916 0.06876 0.001246 -0.009889 0.003115 -P 8.77916 0.0522 0.06876 -0.009889 0.001246 0.003115 -P 0.04882 8.78643 5.82216 0.012674 -0.00682 -0.013051 -P 0.00411 5.86708 8.79153 0.011067 -0.011991 0.002668 -P 8.78643 0.04882 5.82216 -0.00682 0.012674 -0.013051 -P 8.81194 5.8505 0.03815 0.005394 -0.010699 0.010342 -P 5.86708 0.00411 8.79153 -0.011991 0.011067 0.002668 -P 5.8505 8.81194 0.03815 -0.010699 0.005394 0.010342 -P 8.77567 5.7719 5.75937 -0.001178 0.012419 -0.002408 -P 5.7719 8.77567 5.75937 0.012419 -0.001178 -0.002408 -P 5.82013 5.82013 8.79402 0.011883 0.011883 -0.007214 -P 2.93749 8.79541 8.77334 0.004641 -0.007469 0.000155 -P 8.79541 2.93749 8.77334 -0.007469 0.004641 0.000155 -P 8.79376 8.79376 2.94156 -0.008796 -0.008796 0.003847 -P 2.95726 0.02507 0.00479 -0.010927 -0.005915 -0.010477 -P 0.02507 2.95726 0.00479 -0.005915 -0.010927 -0.010477 -P 0.01962 0.01962 2.94425 -0.011774 -0.011774 -0.013812 -P 2.9219 0.00453 5.86037 0.022938 -0.011899 -0.005594 -P 0.00453 2.9219 5.86037 -0.011899 0.022938 -0.005594 -P 2.92878 5.86878 11.69359 0.014267 -0.003098 0.001276 -P 0.02558 5.85561 2.93291 0.003561 0.004698 0.011074 -P 5.86878 2.92878 11.69359 -0.003098 0.014267 0.001276 -P 5.85561 0.02558 2.93291 0.004698 0.003561 0.011074 -P 2.93673 5.86435 5.84677 -0.012219 0.004366 -0.006099 -P 5.86435 2.93673 5.84677 0.004366 -0.012219 -0.006099 -P 5.85148 5.85148 2.91865 0.001605 0.001605 -0.010451 -P 2.96977 2.96977 8.74626 0.004909 0.004909 0.003106 -P 2.93638 8.78621 2.89525 -0.003417 0.009813 -0.010683 -P 8.78621 2.93638 2.89525 0.009813 -0.003417 -0.010683 -P 2.93814 2.93814 2.9215 -0.002825 -0.002825 -0.000128 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86449467 stress="-0.6972 2.89504 1.2882 2.89504 -0.6972 1.2882 1.2882 1.2882 1.40487" pbc="T T T" -In 10.43096 10.43096 10.45787 -0.004583 -0.004583 0.006629 -In 10.31847 7.18763 7.16129 0.0142 0.00056 0.002645 -In 7.18763 10.31847 7.16129 0.00056 0.0142 0.002645 -In 7.22851 7.22851 10.37569 -0.003854 -0.003854 0.031474 -In 1.4464 10.27226 7.35156 0.006534 0.00247 -0.006883 -In 1.47074 7.35155 10.23703 0.006175 -0.013347 0.007516 -In 10.27226 1.4464 7.35156 0.00247 0.006534 -0.006883 -In 10.26102 7.32594 1.49909 0.005893 -0.005153 0.017824 -In 7.35155 1.47074 10.23703 -0.013347 0.006175 0.007516 -In 7.32594 10.26102 1.49909 -0.005153 0.005893 0.017824 -In 10.25701 10.25701 4.40079 0.003064 0.003064 0.005403 -In 10.24543 4.39491 10.24505 0.015727 -0.00245 0.009248 -In 4.39491 10.24543 10.24505 -0.00245 0.015727 0.009248 -In 7.31743 7.31743 4.37359 0.000495 0.000495 0.01849 -In 7.31457 4.40007 7.32258 0.009949 0.002655 0.000277 -In 4.40007 7.31457 7.32258 0.002655 0.009949 0.000277 -In 1.56684 1.56684 10.26397 -0.005594 -0.005594 0.008954 -In 1.49712 10.28221 1.48461 -0.006777 -0.00418 -0.009749 -In 10.28221 1.49712 1.48461 -0.00418 -0.006777 -0.009749 -In 1.50168 7.33223 4.36513 -0.001473 0.000633 -0.004299 -In 1.46703 4.406 7.30508 -0.00508 -0.00545 0.000895 -In 7.33223 1.50168 4.36513 0.000633 -0.001473 -0.004299 -In 4.406 1.46703 7.30508 -0.00545 -0.00508 0.000895 -In 7.31693 4.39256 1.46153 -0.001627 -0.002867 -0.005196 -In 4.39256 7.31693 1.46153 -0.002867 -0.001627 -0.005196 -In 10.27392 4.34543 4.34225 -0.001983 -0.007306 -0.000198 -In 4.34543 10.27392 4.34225 -0.007306 -0.001983 -0.000198 -In 4.3865 4.3865 10.24835 -0.010853 -0.010853 -0.004722 -In 1.48384 1.48384 4.40006 0.002329 0.002329 0.013701 -In 1.48306 4.41224 1.46428 -0.004436 0.018267 0.004903 -In 4.41224 1.48306 1.46428 0.018267 -0.004436 0.004903 -In 4.39291 4.39291 4.3917 0.011539 0.011539 0.011337 -P 9.67326 9.67326 8.26238 -0.028604 -0.028604 -0.032521 -P 8.14546 8.14546 8.26861 0.010826 0.010826 -0.020761 -P 0.12801 0.12801 8.84223 -0.001036 -0.001036 -0.007026 -P 0.05229 8.77921 0.06889 0.001073 -0.01016 0.002709 -P 8.77921 0.05229 0.06889 -0.01016 0.001073 0.002709 -P 0.04882 8.78642 5.82212 0.012568 -0.006785 -0.012872 -P 0.00412 5.86706 8.79149 0.010654 -0.011578 0.002975 -P 8.78642 0.04882 5.82212 -0.006785 0.012568 -0.012872 -P 8.81189 5.85047 0.03823 0.005796 -0.010554 0.00983 -P 5.86706 0.00412 8.79149 -0.011578 0.010654 0.002975 -P 5.85047 8.81189 0.03823 -0.010554 0.005796 0.00983 -P 8.77559 5.77185 5.75926 -0.00051 0.01234 -0.002272 -P 5.77185 8.77559 5.75926 0.01234 -0.00051 -0.002272 -P 5.82005 5.82005 8.794 0.0119 0.0119 -0.006426 -P 2.93751 8.79539 8.77326 0.004349 -0.00712 0.000714 -P 8.79539 2.93751 8.77326 -0.00712 0.004349 0.000714 -P 8.79376 8.79376 2.94153 -0.008638 -0.008638 0.003831 -P 2.95726 0.02506 0.0048 -0.010638 -0.005902 -0.010475 -P 0.02506 2.95726 0.0048 -0.005902 -0.010638 -0.010475 -P 0.01961 0.01961 2.94422 -0.011597 -0.011597 -0.013434 -P 2.92189 0.00457 5.86038 0.022869 -0.012215 -0.005907 -P 0.00457 2.92189 5.86038 -0.012215 0.022869 -0.005907 -P 2.92872 5.86885 11.69369 0.014508 -0.003549 0.000532 -P 0.02561 5.85562 2.93283 0.003173 0.004402 0.011473 -P 5.86885 2.92872 11.69369 -0.003549 0.014508 0.000532 -P 5.85562 0.02561 2.93283 0.004402 0.003173 0.011473 -P 2.93674 5.86434 5.84675 -0.012212 0.004293 -0.00616 -P 5.86434 2.93674 5.84675 0.004293 -0.012212 -0.00616 -P 5.85148 5.85148 2.91865 0.001571 0.001571 -0.010241 -P 2.96985 2.96985 8.74621 0.004276 0.004276 0.003032 -P 2.93646 8.78617 2.8954 -0.003947 0.009618 -0.011355 -P 8.78617 2.93646 2.8954 0.009618 -0.003947 -0.011355 -P 2.93813 2.93813 2.92148 -0.002643 -0.002643 -6.9e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.33386802 stress="0.68368 -0.49846 -0.49846 -0.49846 0.68368 -0.49846 -0.49846 -0.49846 0.68368" pbc="T T T" -In 10.1623 10.1623 10.1623 0.002223 0.002223 0.002223 -In 10.54636 7.26377 7.26377 -0.195324 0.017508 0.017508 -In 7.26377 10.54636 7.26377 0.017508 -0.195324 0.017508 -In 7.26377 7.26377 10.54636 0.017508 0.017508 -0.195324 -In 1.51843 10.27699 7.31462 -0.042236 0.002281 0.002589 -In 1.51843 7.31462 10.27699 -0.042236 0.002589 0.002281 -In 10.27699 1.51843 7.31462 0.002281 -0.042236 0.002589 -In 10.27699 7.31462 1.51843 0.002281 0.002589 -0.042236 -In 7.31462 1.51843 10.27699 0.002589 -0.042236 0.002281 -In 7.31462 10.27699 1.51843 0.002589 0.002281 -0.042236 -In 10.26521 10.26521 4.42317 -0.070262 -0.070262 0.019076 -In 10.26521 4.42317 10.26521 -0.070262 0.019076 -0.070262 -In 4.42317 10.26521 10.26521 0.019076 -0.070262 -0.070262 -In 7.29666 7.29666 4.35285 0.038155 0.038155 0.217138 -In 7.29666 4.35285 7.29666 0.038155 0.217138 0.038155 -In 4.35285 7.29666 7.29666 0.217138 0.038155 0.038155 -In 1.44386 1.44386 10.25704 -0.028598 -0.028598 0.028546 -In 1.44386 10.25704 1.44386 -0.028598 0.028546 -0.028598 -In 10.25704 1.44386 1.44386 0.028546 -0.028598 -0.028598 -In 1.51555 7.32809 4.34725 -0.120713 0.092108 0.20273 -In 1.51555 4.34725 7.32809 -0.120713 0.20273 0.092108 -In 7.32809 1.51555 4.34725 0.092108 -0.120713 0.20273 -In 4.34725 1.51555 7.32809 0.20273 -0.120713 0.092108 -In 7.32809 4.34725 1.51555 0.092108 0.20273 -0.120713 -In 4.34725 7.32809 1.51555 0.20273 0.092108 -0.120713 -In 10.22345 4.35618 4.35618 0.105734 0.065915 0.065915 -In 4.35618 10.22345 4.35618 0.065915 0.105734 0.065915 -In 4.35618 4.35618 10.22345 0.065915 0.065915 0.105734 -In 1.47489 1.47489 4.3877 -0.061855 -0.061855 0.020457 -In 1.47489 4.3877 1.47489 -0.061855 0.020457 -0.061855 -In 4.3877 1.47489 1.47489 0.020457 -0.061855 -0.061855 -In 4.39588 4.39588 4.39588 0.072082 0.072082 0.072082 -P 7.99405 7.99405 7.99405 0.052137 0.052137 0.052137 -P 0.08895 8.79415 8.79415 0.033294 0.004278 0.004278 -P 8.79415 0.08895 8.79415 0.004278 0.033294 0.004278 -P 8.79415 8.79415 0.08895 0.004278 0.004278 0.033294 -P 8.72554 8.72554 5.88942 0.030617 0.030617 0.028521 -P 8.72554 5.88942 8.72554 0.030617 0.028521 0.030617 -P 5.88942 8.72554 8.72554 0.028521 0.030617 0.030617 -P 11.65222 11.65222 11.65222 0.009057 0.009057 0.009057 -P 0.01951 0.01951 5.87526 0.038883 0.038883 0.013062 -P 0.01951 5.87526 0.01951 0.038883 0.013062 0.038883 -P 5.87526 0.01951 0.01951 0.013062 0.038883 0.038883 -P 0.10503 5.75819 5.75819 0.014579 0.011896 0.011896 -P 5.75819 0.10503 5.75819 0.011896 0.014579 0.011896 -P 5.75819 5.75819 0.10503 0.011896 0.011896 0.014579 -P 5.85738 5.85738 5.85738 -0.013184 -0.013184 -0.013184 -P 2.95125 0.02185 8.79409 0.012233 -0.069948 0.061026 -P 2.95125 8.79409 0.02185 0.012233 0.061026 -0.069948 -P 0.02185 2.95125 8.79409 -0.069948 0.012233 0.061026 -P 0.02185 8.79409 2.95125 -0.069948 0.061026 0.012233 -P 8.79409 2.95125 0.02185 0.061026 0.012233 -0.069948 -P 8.79409 0.02185 2.95125 0.061026 -0.069948 0.012233 -P 2.94318 8.78284 5.84939 -0.195981 0.00572 -0.024319 -P 2.94318 5.84939 8.78284 -0.195981 -0.024319 0.00572 -P 8.78284 2.94318 5.84939 0.00572 -0.195981 -0.024319 -P 5.84939 2.94318 8.78284 -0.024319 -0.195981 0.00572 -P 8.78284 5.84939 2.94318 0.00572 -0.024319 -0.195981 -P 5.84939 8.78284 2.94318 -0.024319 0.00572 -0.195981 -P 2.91507 2.91507 11.70723 -0.051803 -0.051803 0.059012 -P 2.91507 11.70723 2.91507 -0.051803 0.059012 -0.051803 -P 11.70723 2.91507 2.91507 0.059012 -0.051803 -0.051803 -P 2.93426 2.93426 5.85549 -0.004123 -0.004123 -0.298617 -P 2.93426 5.85549 2.93426 -0.004123 -0.298617 -0.004123 -P 5.85549 2.93426 2.93426 -0.298617 -0.004123 -0.004123 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39724006 stress="0.48966 -0.01712 -0.01712 -0.01712 0.48966 -0.01712 -0.01712 -0.01712 0.48966" pbc="T T T" -In 10.16289 10.16289 10.16289 0.003814 0.003814 0.003814 -In 10.51871 7.27292 7.27292 -0.003044 0.005598 0.005598 -In 7.27292 10.51871 7.27292 0.005598 -0.003044 0.005598 -In 7.27292 7.27292 10.51871 0.005598 0.005598 -0.003044 -In 1.5089 10.27875 7.32129 0.000468 0.002574 -0.001503 -In 1.5089 7.32129 10.27875 0.000468 -0.001503 0.002574 -In 10.27875 1.5089 7.32129 0.002574 0.000468 -0.001503 -In 10.27875 7.32129 1.5089 0.002574 -0.001503 0.000468 -In 7.32129 1.5089 10.27875 -0.001503 0.000468 0.002574 -In 7.32129 10.27875 1.5089 -0.001503 0.002574 0.000468 -In 10.25832 10.25832 4.42906 0.005941 0.005941 -0.002395 -In 10.25832 4.42906 10.25832 0.005941 -0.002395 0.005941 -In 4.42906 10.25832 10.25832 -0.002395 0.005941 0.005941 -In 7.30826 7.30826 4.36902 -0.000637 -0.000637 0.004265 -In 7.30826 4.36902 7.30826 -0.000637 0.004265 -0.000637 -In 4.36902 7.30826 7.30826 0.004265 -0.000637 -0.000637 -In 1.4384 1.4384 10.25739 9.5e-5 9.5e-5 -0.00312 -In 1.4384 10.25739 1.4384 9.5e-5 -0.00312 9.5e-5 -In 10.25739 1.4384 1.4384 -0.00312 9.5e-5 9.5e-5 -In 1.49953 7.33253 4.36193 -0.00334 -0.005624 -0.002423 -In 1.49953 4.36193 7.33253 -0.00334 -0.002423 -0.005624 -In 7.33253 1.49953 4.36193 -0.005624 -0.00334 -0.002423 -In 4.36193 1.49953 7.33253 -0.002423 -0.00334 -0.005624 -In 7.33253 4.36193 1.49953 -0.005624 -0.002423 -0.00334 -In 4.36193 7.33253 1.49953 -0.002423 -0.005624 -0.00334 -In 10.23413 4.35916 4.35916 -0.003091 -0.000414 -0.000414 -In 4.35916 10.23413 4.35916 -0.000414 -0.003091 -0.000414 -In 4.35916 4.35916 10.23413 -0.000414 -0.000414 -0.003091 -In 1.4638 1.4638 4.38466 0.001859 0.001859 0.001024 -In 1.4638 4.38466 1.4638 0.001859 0.001024 0.001859 -In 4.38466 1.4638 1.4638 0.001024 0.001859 0.001859 -In 4.40614 4.40614 4.40614 0.005518 0.005518 0.005518 -P 8.00569 8.00569 8.00569 -0.010005 -0.010005 -0.010005 -P 0.08343 8.79477 8.79477 0.00555 -0.001843 -0.001843 -P 8.79477 0.08343 8.79477 -0.001843 0.00555 -0.001843 -P 8.79477 8.79477 0.08343 -0.001843 -0.001843 0.00555 -P 8.73651 8.73651 5.89171 0.002688 0.002688 -0.003519 -P 8.73651 5.89171 8.73651 0.002688 -0.003519 0.002688 -P 5.89171 8.73651 8.73651 -0.003519 0.002688 0.002688 -P 11.64955 11.64955 11.64955 0.003627 0.003627 0.003627 -P 0.01795 0.01795 5.87861 0.000439 0.000439 -0.000802 -P 0.01795 5.87861 0.01795 0.000439 -0.000802 0.000439 -P 5.87861 0.01795 0.01795 -0.000802 0.000439 0.000439 -P 0.08819 5.7714 5.7714 -0.003535 0.000148 0.000148 -P 5.7714 0.08819 5.7714 0.000148 -0.003535 0.000148 -P 5.7714 5.7714 0.08819 0.000148 0.000148 -0.003535 -P 5.86532 5.86532 5.86532 0.002317 0.002317 0.002317 -P 2.95176 0.01105 8.80227 0.000963 0.002449 -0.002565 -P 2.95176 8.80227 0.01105 0.000963 -0.002565 0.002449 -P 0.01105 2.95176 8.80227 0.002449 0.000963 -0.002565 -P 0.01105 8.80227 2.95176 0.002449 -0.002565 0.000963 -P 8.80227 2.95176 0.01105 -0.002565 0.000963 0.002449 -P 8.80227 0.01105 2.95176 -0.002565 0.002449 0.000963 -P 2.92655 8.78678 5.85239 -0.002319 -0.001536 -0.000385 -P 2.92655 5.85239 8.78678 -0.002319 -0.000385 -0.001536 -P 8.78678 2.92655 5.85239 -0.001536 -0.002319 -0.000385 -P 5.85239 2.92655 8.78678 -0.000385 -0.002319 -0.001536 -P 8.78678 5.85239 2.92655 -0.001536 -0.000385 -0.002319 -P 5.85239 8.78678 2.92655 -0.000385 -0.001536 -0.002319 -P 2.90653 2.90653 0.00124 -0.00147 -0.00147 0.001125 -P 2.90653 0.00124 2.90653 -0.00147 0.001125 -0.00147 -P 0.00124 2.90653 2.90653 0.001125 -0.00147 -0.00147 -P 2.93049 2.93049 5.83772 0.003601 0.003601 -0.003259 -P 2.93049 5.83772 2.93049 0.003601 -0.003259 0.003601 -P 5.83772 2.93049 2.93049 -0.003259 0.003601 0.003601 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39732623 stress="0.488 -0.00225 -0.00225 -0.00225 0.488 -0.00225 -0.00225 -0.00225 0.488" pbc="T T T" -In 10.16332 10.16332 10.16332 0.002314 0.002314 0.002314 -In 10.51867 7.27404 7.27404 -0.004306 -0.001647 -0.001647 -In 7.27404 10.51867 7.27404 -0.001647 -0.004306 -0.001647 -In 7.27404 7.27404 10.51867 -0.001647 -0.001647 -0.004306 -In 1.50894 10.27862 7.32145 6.2e-5 0.002676 -0.00199 -In 1.50894 7.32145 10.27862 6.2e-5 -0.00199 0.002676 -In 10.27862 1.50894 7.32145 0.002676 6.2e-5 -0.00199 -In 10.27862 7.32145 1.50894 0.002676 -0.00199 6.2e-5 -In 7.32145 1.50894 10.27862 -0.00199 6.2e-5 0.002676 -In 7.32145 10.27862 1.50894 -0.00199 0.002676 6.2e-5 -In 10.25898 10.25898 4.42831 0.00434 0.00434 0.000458 -In 10.25898 4.42831 10.25898 0.00434 0.000458 0.00434 -In 4.42831 10.25898 10.25898 0.000458 0.00434 0.00434 -In 7.30853 7.30853 4.36841 -0.000621 -0.000621 0.00702 -In 7.30853 4.36841 7.30853 -0.000621 0.00702 -0.000621 -In 4.36841 7.30853 7.30853 0.00702 -0.000621 -0.000621 -In 1.43794 1.43794 10.25726 0.002746 0.002746 -0.007158 -In 1.43794 10.25726 1.43794 0.002746 -0.007158 0.002746 -In 10.25726 1.43794 1.43794 -0.007158 0.002746 0.002746 -In 1.49898 7.33221 4.36226 -0.000487 -0.006344 -0.003011 -In 1.49898 4.36226 7.33221 -0.000487 -0.003011 -0.006344 -In 7.33221 1.49898 4.36226 -0.006344 -0.000487 -0.003011 -In 4.36226 1.49898 7.33221 -0.003011 -0.000487 -0.006344 -In 7.33221 4.36226 1.49898 -0.006344 -0.003011 -0.000487 -In 4.36226 7.33221 1.49898 -0.003011 -0.006344 -0.000487 -In 10.23371 4.35916 4.35916 -0.004619 -0.001696 -0.001696 -In 4.35916 10.23371 4.35916 -0.001696 -0.004619 -0.001696 -In 4.35916 4.35916 10.23371 -0.001696 -0.001696 -0.004619 -In 1.46352 1.46352 4.38447 0.005 0.005 0.00391 -In 1.46352 4.38447 1.46352 0.005 0.00391 0.005 -In 4.38447 1.46352 1.46352 0.00391 0.005 0.005 -In 4.40692 4.40692 4.40692 0.004058 0.004058 0.004058 -P 8.00516 8.00516 8.00516 -0.011569 -0.011569 -0.011569 -P 0.08353 8.79524 8.79524 0.007547 -0.000592 -0.000592 -P 8.79524 0.08353 8.79524 -0.000592 0.007547 -0.000592 -P 8.79524 8.79524 0.08353 -0.000592 -0.000592 0.007547 -P 8.73695 8.73695 5.89097 0.003501 0.003501 -0.001881 -P 8.73695 5.89097 8.73695 0.003501 -0.001881 0.003501 -P 5.89097 8.73695 8.73695 -0.001881 0.003501 0.003501 -P 11.64939 11.64939 11.64939 0.005051 0.005051 0.005051 -P 0.01795 0.01795 5.87931 0.000888 0.000888 -0.005376 -P 0.01795 5.87931 0.01795 0.000888 -0.005376 0.000888 -P 5.87931 0.01795 0.01795 -0.005376 0.000888 0.000888 -P 0.08759 5.7713 5.7713 -0.008007 0.006103 0.006103 -P 5.7713 0.08759 5.7713 0.006103 -0.008007 0.006103 -P 5.7713 5.7713 0.08759 0.006103 0.006103 -0.008007 -P 5.86603 5.86603 5.86603 0.002407 0.002407 0.002407 -P 2.9518 0.011 8.80174 -0.000644 0.003732 0.002257 -P 2.9518 8.80174 0.011 -0.000644 0.002257 0.003732 -P 0.011 2.9518 8.80174 0.003732 -0.000644 0.002257 -P 0.011 8.80174 2.9518 0.003732 0.002257 -0.000644 -P 8.80174 2.9518 0.011 0.002257 -0.000644 0.003732 -P 8.80174 0.011 2.9518 0.002257 0.003732 -0.000644 -P 2.92603 8.78674 5.85252 -0.001059 -0.002336 -0.003029 -P 2.92603 5.85252 8.78674 -0.001059 -0.003029 -0.002336 -P 8.78674 2.92603 5.85252 -0.002336 -0.001059 -0.003029 -P 5.85252 2.92603 8.78674 -0.003029 -0.001059 -0.002336 -P 8.78674 5.85252 2.92603 -0.002336 -0.003029 -0.001059 -P 5.85252 8.78674 2.92603 -0.003029 -0.002336 -0.001059 -P 2.90635 2.90635 0.00074 -0.001374 -0.001374 0.00232 -P 2.90635 0.00074 2.90635 -0.001374 0.00232 -0.001374 -P 0.00074 2.90635 2.90635 0.00232 -0.001374 -0.001374 -P 2.93077 2.93077 5.83809 0.001225 0.001225 -0.00757 -P 2.93077 5.83809 2.93077 0.001225 -0.00757 0.001225 -P 5.83809 2.93077 2.93077 -0.00757 0.001225 0.001225 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39753562 stress="0.48861 -0.00275 -0.00275 -0.00275 0.48861 -0.00275 -0.00275 -0.00275 0.48861" pbc="T T T" -In 10.16388 10.16388 10.16388 0.001396 0.001396 0.001396 -In 10.51823 7.27477 7.27477 -0.005619 0.000744 0.000744 -In 7.27477 10.51823 7.27477 0.000744 -0.005619 0.000744 -In 7.27477 7.27477 10.51823 0.000744 0.000744 -0.005619 -In 1.50899 10.27878 7.32139 0.00173 0.002028 -0.002879 -In 1.50899 7.32139 10.27878 0.00173 -0.002879 0.002028 -In 10.27878 1.50899 7.32139 0.002028 0.00173 -0.002879 -In 10.27878 7.32139 1.50899 0.002028 -0.002879 0.00173 -In 7.32139 1.50899 10.27878 -0.002879 0.00173 0.002028 -In 7.32139 10.27878 1.50899 -0.002879 0.002028 0.00173 -In 10.25993 10.25993 4.42775 0.000403 0.000403 -0.000575 -In 10.25993 4.42775 10.25993 0.000403 -0.000575 0.000403 -In 4.42775 10.25993 10.25993 -0.000575 0.000403 0.000403 -In 7.30869 7.30869 4.36861 0.002094 0.002094 0.001832 -In 7.30869 4.36861 7.30869 0.002094 0.001832 0.002094 -In 4.36861 7.30869 7.30869 0.001832 0.002094 0.002094 -In 1.43785 1.43785 10.25645 0.003808 0.003808 -0.002109 -In 1.43785 10.25645 1.43785 0.003808 -0.002109 0.003808 -In 10.25645 1.43785 1.43785 -0.002109 0.003808 0.003808 -In 1.49849 7.33134 4.36222 0.001455 -0.004279 -0.001421 -In 1.49849 4.36222 7.33134 0.001455 -0.001421 -0.004279 -In 7.33134 1.49849 4.36222 -0.004279 0.001455 -0.001421 -In 4.36222 1.49849 7.33134 -0.001421 0.001455 -0.004279 -In 7.33134 4.36222 1.49849 -0.004279 -0.001421 0.001455 -In 4.36222 7.33134 1.49849 -0.001421 -0.004279 0.001455 -In 10.23293 4.359 4.359 -0.000907 -0.002694 -0.002694 -In 4.359 10.23293 4.359 -0.002694 -0.000907 -0.002694 -In 4.359 4.359 10.23293 -0.002694 -0.002694 -0.000907 -In 1.46379 1.46379 4.3847 0.004176 0.004176 -0.000478 -In 1.46379 4.3847 1.46379 0.004176 -0.000478 0.004176 -In 4.3847 1.46379 1.46379 -0.000478 0.004176 0.004176 -In 4.40793 4.40793 4.40793 0.00155 0.00155 0.00155 -P 8.00362 8.00362 8.00362 -0.008861 -0.008861 -0.008861 -P 0.08433 8.79556 8.79556 0.000441 -0.000183 -0.000183 -P 8.79556 0.08433 8.79556 -0.000183 0.000441 -0.000183 -P 8.79556 8.79556 0.08433 -0.000183 -0.000183 0.000441 -P 8.73764 8.73764 5.8902 0.003295 0.003295 -0.002465 -P 8.73764 5.8902 8.73764 0.003295 -0.002465 0.003295 -P 5.8902 8.73764 8.73764 -0.002465 0.003295 0.003295 -P 11.64976 11.64976 11.64976 0.00457 0.00457 0.00457 -P 0.01803 0.01803 5.87934 0.00366 0.00366 -0.00431 -P 0.01803 5.87934 0.01803 0.00366 -0.00431 0.00366 -P 5.87934 0.01803 0.01803 -0.00431 0.00366 0.00366 -P 0.08633 5.77181 5.77181 -0.007701 0.002138 0.002138 -P 5.77181 0.08633 5.77181 0.002138 -0.007701 0.002138 -P 5.77181 5.77181 0.08633 0.002138 0.002138 -0.007701 -P 5.86683 5.86683 5.86683 0.001582 0.001582 0.001582 -P 2.95176 0.01132 8.80154 0.000234 0.001152 0.00135 -P 2.95176 8.80154 0.01132 0.000234 0.00135 0.001152 -P 0.01132 2.95176 8.80154 0.001152 0.000234 0.00135 -P 0.01132 8.80154 2.95176 0.001152 0.00135 0.000234 -P 8.80154 2.95176 0.01132 0.00135 0.000234 0.001152 -P 8.80154 0.01132 2.95176 0.00135 0.001152 0.000234 -P 2.92551 8.78649 5.85234 0.000256 -0.004689 -0.00233 -P 2.92551 5.85234 8.78649 0.000256 -0.00233 -0.004689 -P 8.78649 2.92551 5.85234 -0.004689 0.000256 -0.00233 -P 5.85234 2.92551 8.78649 -0.00233 0.000256 -0.004689 -P 8.78649 5.85234 2.92551 -0.004689 -0.00233 0.000256 -P 5.85234 8.78649 2.92551 -0.00233 -0.004689 0.000256 -P 2.90607 2.90607 0.00057 0.001246 0.001246 0.001813 -P 2.90607 0.00057 2.90607 0.001246 0.001813 0.001246 -P 0.00057 2.90607 2.90607 0.001813 0.001246 0.001246 -P 2.93112 2.93112 5.83765 0.001403 0.001403 -0.005555 -P 2.93112 5.83765 2.93112 0.001403 -0.005555 0.001403 -P 5.83765 2.93112 2.93112 -0.005555 0.001403 0.001403 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39763084 stress="0.4898 -0.00294 -0.00294 -0.00294 0.4898 -0.00294 -0.00294 -0.00294 0.4898" pbc="T T T" -In 10.1648 10.1648 10.1648 -0.000235 -0.000235 -0.000235 -In 10.51751 7.27595 7.27595 -0.007326 0.004696 0.004696 -In 7.27595 10.51751 7.27595 0.004696 -0.007326 0.004696 -In 7.27595 7.27595 10.51751 0.004696 0.004696 -0.007326 -In 1.50906 10.27904 7.32128 0.004384 0.00045 -0.003939 -In 1.50906 7.32128 10.27904 0.004384 -0.003939 0.00045 -In 10.27904 1.50906 7.32128 0.00045 0.004384 -0.003939 -In 10.27904 7.32128 1.50906 0.00045 -0.003939 0.004384 -In 7.32128 1.50906 10.27904 -0.003939 0.004384 0.00045 -In 7.32128 10.27904 1.50906 -0.003939 0.00045 0.004384 -In 10.26145 10.26145 4.42686 -0.006396 -0.006396 -0.002236 -In 10.26145 4.42686 10.26145 -0.006396 -0.002236 -0.006396 -In 4.42686 10.26145 10.26145 -0.002236 -0.006396 -0.006396 -In 7.30894 7.30894 4.36893 0.006435 0.006435 -0.007351 -In 7.30894 4.36893 7.30894 0.006435 -0.007351 0.006435 -In 4.36893 7.30894 7.30894 -0.007351 0.006435 0.006435 -In 1.4377 1.4377 10.25516 0.005105 0.005105 0.006915 -In 1.4377 10.25516 1.4377 0.005105 0.006915 0.005105 -In 10.25516 1.4377 1.4377 0.006915 0.005105 0.005105 -In 1.49771 7.32994 4.36217 0.004578 -0.000349 0.00153 -In 1.49771 4.36217 7.32994 0.004578 0.00153 -0.000349 -In 7.32994 1.49771 4.36217 -0.000349 0.004578 0.00153 -In 4.36217 1.49771 7.32994 0.00153 0.004578 -0.000349 -In 7.32994 4.36217 1.49771 -0.000349 0.00153 0.004578 -In 4.36217 7.32994 1.49771 0.00153 -0.000349 0.004578 -In 10.23167 4.35874 4.35874 0.005817 -0.004016 -0.004016 -In 4.35874 10.23167 4.35874 -0.004016 0.005817 -0.004016 -In 4.35874 4.35874 10.23167 -0.004016 -0.004016 0.005817 -In 1.46421 1.46421 4.38507 0.002102 0.002102 -0.008114 -In 1.46421 4.38507 1.46421 0.002102 -0.008114 0.002102 -In 4.38507 1.46421 1.46421 -0.008114 0.002102 0.002102 -In 4.40956 4.40956 4.40956 -0.002722 -0.002722 -0.002722 -P 8.00113 8.00113 8.00113 -0.004455 -0.004455 -0.004455 -P 0.08563 8.79608 8.79608 -0.010974 0.000507 0.000507 -P 8.79608 0.08563 8.79608 0.000507 -0.010974 0.000507 -P 8.79608 8.79608 0.08563 0.000507 0.000507 -0.010974 -P 8.73875 8.73875 5.88896 0.002925 0.002925 -0.00332 -P 8.73875 5.88896 8.73875 0.002925 -0.00332 0.002925 -P 5.88896 8.73875 8.73875 -0.00332 0.002925 0.002925 -P 11.65035 11.65035 11.65035 0.003767 0.003767 0.003767 -P 0.01816 0.01816 5.8794 0.00814 0.00814 -0.002527 -P 0.01816 5.8794 0.01816 0.00814 -0.002527 0.00814 -P 5.8794 0.01816 0.01816 -0.002527 0.00814 0.00814 -P 0.08431 5.77263 5.77263 -0.007176 -0.004228 -0.004228 -P 5.77263 0.08431 5.77263 -0.004228 -0.007176 -0.004228 -P 5.77263 5.77263 0.08431 -0.004228 -0.004228 -0.007176 -P 5.86812 5.86812 5.86812 0.000277 0.000277 0.000277 -P 2.95171 0.01184 8.80122 0.001639 -0.002934 -0.000116 -P 2.95171 8.80122 0.01184 0.001639 -0.000116 -0.002934 -P 0.01184 2.95171 8.80122 -0.002934 0.001639 -0.000116 -P 0.01184 8.80122 2.95171 -0.002934 -0.000116 0.001639 -P 8.80122 2.95171 0.01184 -0.000116 0.001639 -0.002934 -P 8.80122 0.01184 2.95171 -0.000116 -0.002934 0.001639 -P 2.92467 8.78607 5.85204 0.002459 -0.008426 -0.001247 -P 2.92467 5.85204 8.78607 0.002459 -0.001247 -0.008426 -P 8.78607 2.92467 5.85204 -0.008426 0.002459 -0.001247 -P 5.85204 2.92467 8.78607 -0.001247 0.002459 -0.008426 -P 8.78607 5.85204 2.92467 -0.008426 -0.001247 0.002459 -P 5.85204 8.78607 2.92467 -0.001247 -0.008426 0.002459 -P 2.90561 2.90561 0.00029 0.005531 0.005531 0.00102 -P 2.90561 0.00029 2.90561 0.005531 0.00102 0.005531 -P 0.00029 2.90561 2.90561 0.00102 0.005531 0.005531 -P 2.93167 2.93167 5.83693 0.001645 0.001645 -0.002307 -P 2.93167 5.83693 2.93167 0.001645 -0.002307 0.001645 -P 5.83693 2.93167 2.93167 -0.002307 0.001645 0.001645 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39775836 stress="0.48668 0.00817 0.00817 0.00817 0.48668 0.00817 0.00817 0.00817 0.48668" pbc="T T T" -In 10.16518 10.16518 10.16518 0.001084 0.001084 0.001084 -In 10.51686 7.27668 7.27668 -0.006115 0.003431 0.003431 -In 7.27668 10.51686 7.27668 0.003431 -0.006115 0.003431 -In 7.27668 7.27668 10.51686 0.003431 0.003431 -0.006115 -In 1.50929 10.27917 7.32105 0.00326 -0.001539 -0.003703 -In 1.50929 7.32105 10.27917 0.00326 -0.003703 -0.001539 -In 10.27917 1.50929 7.32105 -0.001539 0.00326 -0.003703 -In 10.27917 7.32105 1.50929 -0.001539 -0.003703 0.00326 -In 7.32105 1.50929 10.27917 -0.003703 0.00326 -0.001539 -In 7.32105 10.27917 1.50929 -0.003703 -0.001539 0.00326 -In 10.26181 10.26181 4.42637 -0.004576 -0.004576 -0.000876 -In 10.26181 4.42637 10.26181 -0.004576 -0.000876 -0.004576 -In 4.42637 10.26181 10.26181 -0.000876 -0.004576 -0.004576 -In 7.30935 7.30935 4.36872 0.005477 0.005477 -0.005313 -In 7.30935 4.36872 7.30935 0.005477 -0.005313 0.005477 -In 4.36872 7.30935 7.30935 -0.005313 0.005477 0.005477 -In 1.43786 1.43786 10.25492 0.004388 0.004388 0.007067 -In 1.43786 10.25492 1.43786 0.004388 0.007067 0.004388 -In 10.25492 1.43786 1.43786 0.007067 0.004388 0.004388 -In 1.49758 7.32931 4.36222 0.002217 -0.000942 0.001944 -In 1.49758 4.36222 7.32931 0.002217 0.001944 -0.000942 -In 7.32931 1.49758 4.36222 -0.000942 0.002217 0.001944 -In 4.36222 1.49758 7.32931 0.001944 0.002217 -0.000942 -In 7.32931 4.36222 1.49758 -0.000942 0.001944 0.002217 -In 4.36222 7.32931 1.49758 0.001944 -0.000942 0.002217 -In 10.23139 4.35844 4.35844 0.002549 -0.002727 -0.002727 -In 4.35844 10.23139 4.35844 -0.002727 0.002549 -0.002727 -In 4.35844 4.35844 10.23139 -0.002727 -0.002727 0.002549 -In 1.46449 1.46449 4.38486 0.002037 0.002037 -0.007655 -In 1.46449 4.38486 1.46449 0.002037 -0.007655 0.002037 -In 4.38486 1.46449 1.46449 -0.007655 0.002037 0.002037 -In 4.41014 4.41014 4.41014 -0.001399 -0.001399 -0.001399 -P 7.99985 7.99985 7.99985 -0.003437 -0.003437 -0.003437 -P 0.08569 8.79633 8.79633 -0.008894 0.000818 0.000818 -P 8.79633 0.08569 8.79633 0.000818 -0.008894 0.000818 -P 8.79633 8.79633 0.08569 0.000818 0.000818 -0.008894 -P 8.73936 8.73936 5.88827 0.001844 0.001844 -0.003373 -P 8.73936 5.88827 8.73936 0.001844 -0.003373 0.001844 -P 5.88827 8.73936 8.73936 -0.003373 0.001844 0.001844 -P 11.65078 11.65078 11.65078 0.002792 0.002792 0.002792 -P 0.0186 0.0186 5.87931 0.006275 0.006275 -0.00354 -P 0.0186 5.87931 0.0186 0.006275 -0.00354 0.006275 -P 5.87931 0.0186 0.0186 -0.00354 0.006275 0.006275 -P 0.08311 5.77278 5.77278 -0.005365 -0.003147 -0.003147 -P 5.77278 0.08311 5.77278 -0.003147 -0.005365 -0.003147 -P 5.77278 5.77278 0.08311 -0.003147 -0.003147 -0.005365 -P 5.86869 5.86869 5.86869 0.00089 0.00089 0.00089 -P 2.95176 0.01193 8.80107 0.001627 -0.001868 -0.000657 -P 2.95176 8.80107 0.01193 0.001627 -0.000657 -0.001868 -P 0.01193 2.95176 8.80107 -0.001868 0.001627 -0.000657 -P 0.01193 8.80107 2.95176 -0.001868 -0.000657 0.001627 -P 8.80107 2.95176 0.01193 -0.000657 0.001627 -0.001868 -P 8.80107 0.01193 2.95176 -0.000657 -0.001868 0.001627 -P 2.92443 8.7855 5.85186 0.0026 -0.005018 -0.001436 -P 2.92443 5.85186 8.7855 0.0026 -0.001436 -0.005018 -P 8.7855 2.92443 5.85186 -0.005018 0.0026 -0.001436 -P 5.85186 2.92443 8.7855 -0.001436 0.0026 -0.005018 -P 8.7855 5.85186 2.92443 -0.005018 -0.001436 0.0026 -P 5.85186 8.7855 2.92443 -0.001436 -0.005018 0.0026 -P 2.90568 2.90568 0.00021 0.004665 0.004665 0.001692 -P 2.90568 0.00021 2.90568 0.004665 0.001692 0.004665 -P 0.00021 2.90568 2.90568 0.001692 0.004665 0.004665 -P 2.93199 2.93199 5.83652 0.000419 0.000419 -0.000885 -P 2.93199 5.83652 2.93199 0.000419 -0.000885 0.000419 -P 5.83652 2.93199 2.93199 -0.000885 0.000419 0.000419 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3978692 stress="0.48012 0.04023 0.04023 0.04023 0.48012 0.04023 0.04023 0.04023 0.48012" pbc="T T T" -In 10.16633 10.16633 10.16633 0.004203 0.004203 0.004203 -In 10.51491 7.27886 7.27886 -0.00184 -0.001353 -0.001353 -In 7.27886 10.51491 7.27886 -0.001353 -0.00184 -0.001353 -In 7.27886 7.27886 10.51491 -0.001353 -0.001353 -0.00184 -In 1.50999 10.27957 7.32037 -0.000319 -0.007994 -0.002635 -In 1.50999 7.32037 10.27957 -0.000319 -0.002635 -0.007994 -In 10.27957 1.50999 7.32037 -0.007994 -0.000319 -0.002635 -In 10.27957 7.32037 1.50999 -0.007994 -0.002635 -0.000319 -In 7.32037 1.50999 10.27957 -0.002635 -0.000319 -0.007994 -In 7.32037 10.27957 1.50999 -0.002635 -0.007994 -0.000319 -In 10.2629 10.2629 4.42489 -0.000325 -0.000325 0.004237 -In 10.2629 4.42489 10.2629 -0.000325 0.004237 -0.000325 -In 4.42489 10.2629 10.2629 0.004237 -0.000325 -0.000325 -In 7.31057 7.31057 4.36811 0.001988 0.001988 0.000428 -In 7.31057 4.36811 7.31057 0.001988 0.000428 0.001988 -In 4.36811 7.31057 7.31057 0.000428 0.001988 0.001988 -In 1.43837 1.43837 10.2542 0.002216 0.002216 0.008851 -In 1.43837 10.2542 1.43837 0.002216 0.008851 0.002216 -In 10.2542 1.43837 1.43837 0.008851 0.002216 0.002216 -In 1.49719 7.32744 4.36236 -0.004375 -0.001556 0.003267 -In 1.49719 4.36236 7.32744 -0.004375 0.003267 -0.001556 -In 7.32744 1.49719 4.36236 -0.001556 -0.004375 0.003267 -In 4.36236 1.49719 7.32744 0.003267 -0.004375 -0.001556 -In 7.32744 4.36236 1.49719 -0.001556 0.003267 -0.004375 -In 4.36236 7.32744 1.49719 0.003267 -0.001556 -0.004375 -In 10.23056 4.35754 4.35754 -0.005755 0.00173 0.00173 -In 4.35754 10.23056 4.35754 0.00173 -0.005755 0.00173 -In 4.35754 4.35754 10.23056 0.00173 0.00173 -0.005755 -In 1.46534 1.46534 4.38422 0.001228 0.001228 -0.006403 -In 1.46534 4.38422 1.46534 0.001228 -0.006403 0.001228 -In 4.38422 1.46534 1.46534 -0.006403 0.001228 0.001228 -In 4.41188 4.41188 4.41188 0.001265 0.001265 0.001265 -P 7.99601 7.99601 7.99601 -0.000322 -0.000322 -0.000322 -P 0.08585 8.79708 8.79708 -0.00276 0.001769 0.001769 -P 8.79708 0.08585 8.79708 0.001769 -0.00276 0.001769 -P 8.79708 8.79708 0.08585 0.001769 0.001769 -0.00276 -P 8.74121 8.74121 5.88619 -0.00138 -0.00138 -0.003434 -P 8.74121 5.88619 8.74121 -0.00138 -0.003434 -0.00138 -P 5.88619 8.74121 8.74121 -0.003434 -0.00138 -0.00138 -P 11.65207 11.65207 11.65207 -8.0e-5 -8.0e-5 -8.0e-5 -P 0.0199 0.0199 5.87904 0.000772 0.000772 -0.006506 -P 0.0199 5.87904 0.0199 0.000772 -0.006506 0.000772 -P 5.87904 0.0199 0.0199 -0.006506 0.000772 0.000772 -P 0.07949 5.77326 5.77326 0.000379 -3.0e-5 -3.0e-5 -P 5.77326 0.07949 5.77326 -3.0e-5 0.000379 -3.0e-5 -P 5.77326 5.77326 0.07949 -3.0e-5 -3.0e-5 0.000379 -P 5.8704 5.8704 5.8704 0.002633 0.002633 0.002633 -P 2.95191 0.01219 8.80063 0.001688 0.001281 -0.002244 -P 2.95191 8.80063 0.01219 0.001688 -0.002244 0.001281 -P 0.01219 2.95191 8.80063 0.001281 0.001688 -0.002244 -P 0.01219 8.80063 2.95191 0.001281 -0.002244 0.001688 -P 8.80063 2.95191 0.01219 -0.002244 0.001688 0.001281 -P 8.80063 0.01219 2.95191 -0.002244 0.001281 0.001688 -P 2.92368 8.7838 5.8513 0.003027 0.005216 -0.001897 -P 2.92368 5.8513 8.7838 0.003027 -0.001897 0.005216 -P 8.7838 2.92368 5.8513 0.005216 0.003027 -0.001897 -P 5.8513 2.92368 8.7838 -0.001897 0.003027 0.005216 -P 8.7838 5.8513 2.92368 0.005216 -0.001897 0.003027 -P 5.8513 8.7838 2.92368 -0.001897 0.005216 0.003027 -P 2.90586 2.90586 -1.0e-5 0.002073 0.002073 0.003777 -P 2.90586 -1.0e-5 2.90586 0.002073 0.003777 0.002073 -P -1.0e-5 2.90586 2.90586 0.003777 0.002073 0.002073 -P 2.93294 2.93294 5.83527 -0.003197 -0.003197 0.003429 -P 2.93294 5.83527 2.93294 -0.003197 0.003429 -0.003197 -P 5.83527 2.93294 2.93294 0.003429 -0.003197 -0.003197 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39795675 stress="0.47583 0.03255 0.03255 0.03255 0.47583 0.03255 0.03255 0.03255 0.47583" pbc="T T T" -In 10.1669 10.1669 10.1669 0.00392 0.00392 0.00392 -In 10.51433 7.27926 7.27926 -0.001224 -0.00102 -0.00102 -In 7.27926 10.51433 7.27926 -0.00102 -0.001224 -0.00102 -In 7.27926 7.27926 10.51433 -0.00102 -0.00102 -0.001224 -In 1.51012 10.27907 7.32002 -0.001861 -0.002463 -0.001129 -In 1.51012 7.32002 10.27907 -0.001861 -0.001129 -0.002463 -In 10.27907 1.51012 7.32002 -0.002463 -0.001861 -0.001129 -In 10.27907 7.32002 1.51012 -0.002463 -0.001129 -0.001861 -In 7.32002 1.51012 10.27907 -0.001129 -0.001861 -0.002463 -In 7.32002 10.27907 1.51012 -0.001129 -0.002463 -0.001861 -In 10.26312 10.26312 4.42487 0.000644 0.000644 0.001309 -In 10.26312 4.42487 10.26312 0.000644 0.001309 0.000644 -In 4.42487 10.26312 10.26312 0.001309 0.000644 0.000644 -In 7.31099 7.31099 4.368 -0.000382 -0.000382 -0.000256 -In 7.31099 4.368 7.31099 -0.000382 -0.000256 -0.000382 -In 4.368 7.31099 7.31099 -0.000256 -0.000382 -0.000382 -In 1.43865 1.43865 10.25469 0.001951 0.001951 0.00317 -In 1.43865 10.25469 1.43865 0.001951 0.00317 0.001951 -In 10.25469 1.43865 1.43865 0.00317 0.001951 0.001951 -In 1.49678 7.3269 4.36263 -0.0024 -0.000136 0.002062 -In 1.49678 4.36263 7.3269 -0.0024 0.002062 -0.000136 -In 7.3269 1.49678 4.36263 -0.000136 -0.0024 0.002062 -In 4.36263 1.49678 7.3269 0.002062 -0.0024 -0.000136 -In 7.3269 4.36263 1.49678 -0.000136 0.002062 -0.0024 -In 4.36263 7.3269 1.49678 0.002062 -0.000136 -0.0024 -In 10.22994 4.35747 4.35747 -0.001255 0.001521 0.001521 -In 4.35747 10.22994 4.35747 0.001521 -0.001255 0.001521 -In 4.35747 4.35747 10.22994 0.001521 0.001521 -0.001255 -In 1.46562 1.46562 4.3836 0.001071 0.001071 -0.001847 -In 1.46562 4.3836 1.46562 0.001071 -0.001847 0.001071 -In 4.3836 1.46562 1.46562 -0.001847 0.001071 0.001071 -In 4.41237 4.41237 4.41237 0.000571 0.000571 0.000571 -P 7.99512 7.99512 7.99512 -9.4e-5 -9.4e-5 -9.4e-5 -P 0.08569 8.79738 8.79738 -0.001426 -0.000131 -0.000131 -P 8.79738 0.08569 8.79738 -0.000131 -0.001426 -0.000131 -P 8.79738 8.79738 0.08569 -0.000131 -0.000131 -0.001426 -P 8.74152 8.74152 5.88546 -0.000716 -0.000716 -0.000506 -P 8.74152 5.88546 8.74152 -0.000716 -0.000506 -0.000716 -P 5.88546 8.74152 8.74152 -0.000506 -0.000716 -0.000716 -P 11.65236 11.65236 11.65236 0.000694 0.000694 0.000694 -P 0.02025 0.02025 5.8785 -3.4e-5 -3.4e-5 -0.002035 -P 0.02025 5.8785 0.02025 -3.4e-5 -0.002035 -3.4e-5 -P 5.8785 0.02025 0.02025 -0.002035 -3.4e-5 -3.4e-5 -P 0.0787 5.77336 5.77336 -0.000538 0.000625 0.000625 -P 5.77336 0.0787 5.77336 0.000625 -0.000538 0.000625 -P 5.77336 5.77336 0.0787 0.000625 0.000625 -0.000538 -P 5.87098 5.87098 5.87098 0.002068 0.002068 0.002068 -P 2.95207 0.01235 8.80037 -0.00127 -0.000451 -0.000564 -P 2.95207 8.80037 0.01235 -0.00127 -0.000564 -0.000451 -P 0.01235 2.95207 8.80037 -0.000451 -0.00127 -0.000564 -P 0.01235 8.80037 2.95207 -0.000451 -0.000564 -0.00127 -P 8.80037 2.95207 0.01235 -0.000564 -0.00127 -0.000451 -P 8.80037 0.01235 2.95207 -0.000564 -0.000451 -0.00127 -P 2.92374 8.7838 5.85103 0.001177 0.000369 -0.001087 -P 2.92374 5.85103 8.7838 0.001177 -0.001087 0.000369 -P 8.7838 2.92374 5.85103 0.000369 0.001177 -0.001087 -P 5.85103 2.92374 8.7838 -0.001087 0.001177 0.000369 -P 8.7838 5.85103 2.92374 0.000369 -0.001087 0.001177 -P 5.85103 8.7838 2.92374 -0.001087 0.000369 0.001177 -P 2.90605 2.90605 0.00022 0.002752 0.002752 0.000728 -P 2.90605 0.00022 2.90605 0.002752 0.000728 0.002752 -P 0.00022 2.90605 2.90605 0.000728 0.002752 0.002752 -P 2.93292 2.93292 5.83524 -0.001482 -0.001482 0.002622 -P 2.93292 5.83524 2.93292 -0.001482 0.002622 -0.001482 -P 5.83524 2.93292 2.93292 0.002622 -0.001482 -0.001482 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39796344 stress="0.47535 0.02821 0.02821 0.02821 0.47535 0.02821 0.02821 0.02821 0.47535" pbc="T T T" -In 10.16724 10.16724 10.16724 0.003584 0.003584 0.003584 -In 10.51399 7.27949 7.27949 -0.000674 -0.000916 -0.000916 -In 7.27949 10.51399 7.27949 -0.000916 -0.000674 -0.000916 -In 7.27949 7.27949 10.51399 -0.000916 -0.000916 -0.000674 -In 1.5102 10.27877 7.31981 -0.002818 0.00096 -0.000129 -In 1.5102 7.31981 10.27877 -0.002818 -0.000129 0.00096 -In 10.27877 1.5102 7.31981 0.00096 -0.002818 -0.000129 -In 10.27877 7.31981 1.5102 0.00096 -0.000129 -0.002818 -In 7.31981 1.5102 10.27877 -0.000129 -0.002818 0.00096 -In 7.31981 10.27877 1.5102 -0.000129 0.00096 -0.002818 -In 10.26326 10.26326 4.42486 0.001155 0.001155 -0.000434 -In 10.26326 4.42486 10.26326 0.001155 -0.000434 0.001155 -In 4.42486 10.26326 10.26326 -0.000434 0.001155 0.001155 -In 7.31125 7.31125 4.36794 -0.001923 -0.001923 -0.000656 -In 7.31125 4.36794 7.31125 -0.001923 -0.000656 -0.001923 -In 4.36794 7.31125 7.31125 -0.000656 -0.001923 -0.001923 -In 1.43882 1.43882 10.25499 0.001722 0.001722 -0.000342 -In 1.43882 10.25499 1.43882 0.001722 -0.000342 0.001722 -In 10.25499 1.43882 1.43882 -0.000342 0.001722 0.001722 -In 1.49653 7.32658 4.3628 -0.001109 0.000854 0.001277 -In 1.49653 4.3628 7.32658 -0.001109 0.001277 0.000854 -In 7.32658 1.49653 4.3628 0.000854 -0.001109 0.001277 -In 4.3628 1.49653 7.32658 0.001277 -0.001109 0.000854 -In 7.32658 4.3628 1.49653 0.000854 0.001277 -0.001109 -In 4.3628 7.32658 1.49653 0.001277 0.000854 -0.001109 -In 10.22957 4.35742 4.35742 0.001603 0.001409 0.001409 -In 4.35742 10.22957 4.35742 0.001409 0.001603 0.001409 -In 4.35742 4.35742 10.22957 0.001409 0.001409 0.001603 -In 1.46579 1.46579 4.38323 0.000903 0.000903 0.001033 -In 1.46579 4.38323 1.46579 0.000903 0.001033 0.000903 -In 4.38323 1.46579 1.46579 0.001033 0.000903 0.000903 -In 4.41266 4.41266 4.41266 2.6e-5 2.6e-5 2.6e-5 -P 7.99458 7.99458 7.99458 5.7e-5 5.7e-5 5.7e-5 -P 0.08559 8.79756 8.79756 -0.000612 -0.001281 -0.001281 -P 8.79756 0.08559 8.79756 -0.001281 -0.000612 -0.001281 -P 8.79756 8.79756 0.08559 -0.001281 -0.001281 -0.000612 -P 8.74171 8.74171 5.88503 -0.000328 -0.000328 0.001239 -P 8.74171 5.88503 8.74171 -0.000328 0.001239 -0.000328 -P 5.88503 8.74171 8.74171 0.001239 -0.000328 -0.000328 -P 11.65253 11.65253 11.65253 0.00115 0.00115 0.00115 -P 0.02046 0.02046 5.87817 -0.000545 -0.000545 0.000623 -P 0.02046 5.87817 0.02046 -0.000545 0.000623 -0.000545 -P 5.87817 0.02046 0.02046 0.000623 -0.000545 -0.000545 -P 0.07822 5.77343 5.77343 -0.001038 0.001011 0.001011 -P 5.77343 0.07822 5.77343 0.001011 -0.001038 0.001011 -P 5.77343 5.77343 0.07822 0.001011 0.001011 -0.001038 -P 5.87133 5.87133 5.87133 0.001706 0.001706 0.001706 -P 2.95217 0.01244 8.80021 -0.003006 -0.001499 0.000454 -P 2.95217 8.80021 0.01244 -0.003006 0.000454 -0.001499 -P 0.01244 2.95217 8.80021 -0.001499 -0.003006 0.000454 -P 0.01244 8.80021 2.95217 -0.001499 0.000454 -0.003006 -P 8.80021 2.95217 0.01244 0.000454 -0.003006 -0.001499 -P 8.80021 0.01244 2.95217 0.000454 -0.001499 -0.003006 -P 2.92377 8.7838 5.85087 7.6e-5 -0.002512 -0.000578 -P 2.92377 5.85087 8.7838 7.6e-5 -0.000578 -0.002512 -P 8.7838 2.92377 5.85087 -0.002512 7.6e-5 -0.000578 -P 5.85087 2.92377 8.7838 -0.000578 7.6e-5 -0.002512 -P 8.7838 5.85087 2.92377 -0.002512 -0.000578 7.6e-5 -P 5.85087 8.7838 2.92377 -0.000578 -0.002512 7.6e-5 -P 2.90617 2.90617 0.00036 0.003127 0.003127 -0.00108 -P 2.90617 0.00036 2.90617 0.003127 -0.00108 0.003127 -P 0.00036 2.90617 2.90617 -0.00108 0.003127 0.003127 -P 2.93291 2.93291 5.83522 -0.00046 -0.00046 0.002123 -P 2.93291 5.83522 2.93291 -0.00046 0.002123 -0.00046 -P 5.83522 2.93291 2.93291 0.002123 -0.00046 -0.00046 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39799003 stress="0.47868 0.03558 0.03558 0.03558 0.47868 0.03558 0.03558 0.03558 0.47868" pbc="T T T" -In 10.1677 10.1677 10.1677 0.002141 0.002141 0.002141 -In 10.51377 7.27953 7.27953 -0.001365 0.000153 0.000153 -In 7.27953 10.51377 7.27953 0.000153 -0.001365 0.000153 -In 7.27953 7.27953 10.51377 0.000153 0.000153 -0.001365 -In 1.51001 10.27871 7.31971 -0.001865 -0.000128 -0.00036 -In 1.51001 7.31971 10.27871 -0.001865 -0.00036 -0.000128 -In 10.27871 1.51001 7.31971 -0.000128 -0.001865 -0.00036 -In 10.27871 7.31971 1.51001 -0.000128 -0.00036 -0.001865 -In 7.31971 1.51001 10.27871 -0.00036 -0.001865 -0.000128 -In 7.31971 10.27871 1.51001 -0.00036 -0.000128 -0.001865 -In 10.26341 10.26341 4.42482 0.000449 0.000449 -0.001674 -In 10.26341 4.42482 10.26341 0.000449 -0.001674 0.000449 -In 4.42482 10.26341 10.26341 -0.001674 0.000449 0.000449 -In 7.31121 7.31121 4.36786 -0.00102 -0.00102 -0.000259 -In 7.31121 4.36786 7.31121 -0.00102 -0.000259 -0.00102 -In 4.36786 7.31121 7.31121 -0.000259 -0.00102 -0.00102 -In 1.43904 1.43904 10.25509 0.001746 0.001746 -0.0006 -In 1.43904 10.25509 1.43904 0.001746 -0.0006 0.001746 -In 10.25509 1.43904 1.43904 -0.0006 0.001746 0.001746 -In 1.49633 7.3265 4.36298 -0.001481 0.001368 -0.000652 -In 1.49633 4.36298 7.3265 -0.001481 -0.000652 0.001368 -In 7.3265 1.49633 4.36298 0.001368 -0.001481 -0.000652 -In 4.36298 1.49633 7.3265 -0.000652 -0.001481 0.001368 -In 7.3265 4.36298 1.49633 0.001368 -0.000652 -0.001481 -In 4.36298 7.3265 1.49633 -0.000652 0.001368 -0.001481 -In 10.22954 4.35752 4.35752 -0.000193 0.001898 0.001898 -In 4.35752 10.22954 4.35752 0.001898 -0.000193 0.001898 -In 4.35752 4.35752 10.22954 0.001898 0.001898 -0.000193 -In 1.46594 1.46594 4.38314 0.000771 0.000771 0.001959 -In 1.46594 4.38314 1.46594 0.000771 0.001959 0.000771 -In 4.38314 1.46594 1.46594 0.001959 0.000771 0.000771 -In 4.4128 4.4128 4.4128 0.000206 0.000206 0.000206 -P 7.99434 7.99434 7.99434 0.000118 0.000118 0.000118 -P 0.08549 8.79753 8.79753 -0.001237 -0.000759 -0.000759 -P 8.79753 0.08549 8.79753 -0.000759 -0.001237 -0.000759 -P 8.79753 8.79753 0.08549 -0.000759 -0.000759 -0.001237 -P 8.74177 8.74177 5.88494 -0.000561 -0.000561 9.3e-5 -P 8.74177 5.88494 8.74177 -0.000561 9.3e-5 -0.000561 -P 5.88494 8.74177 8.74177 9.3e-5 -0.000561 -0.000561 -P 11.6527 11.6527 11.6527 0.002862 0.002862 0.002862 -P 0.02051 0.02051 5.87808 -9.3e-5 -9.3e-5 6.4e-5 -P 0.02051 5.87808 0.02051 -9.3e-5 6.4e-5 -9.3e-5 -P 5.87808 0.02051 0.02051 6.4e-5 -9.3e-5 -9.3e-5 -P 0.07792 5.77354 5.77354 -0.000213 0.000577 0.000577 -P 5.77354 0.07792 5.77354 0.000577 -0.000213 0.000577 -P 5.77354 5.77354 0.07792 0.000577 0.000577 -0.000213 -P 5.87163 5.87163 5.87163 -0.000339 -0.000339 -0.000339 -P 2.95196 0.01236 8.80018 -0.001559 -0.001064 0.000196 -P 2.95196 8.80018 0.01236 -0.001559 0.000196 -0.001064 -P 0.01236 2.95196 8.80018 -0.001064 -0.001559 0.000196 -P 0.01236 8.80018 2.95196 -0.001064 0.000196 -0.001559 -P 8.80018 2.95196 0.01236 0.000196 -0.001559 -0.001064 -P 8.80018 0.01236 2.95196 0.000196 -0.001064 -0.001559 -P 2.92379 8.78359 5.85075 -0.00092 -0.000521 0.000469 -P 2.92379 5.85075 8.78359 -0.00092 0.000469 -0.000521 -P 8.78359 2.92379 5.85075 -0.000521 -0.00092 0.000469 -P 5.85075 2.92379 8.78359 0.000469 -0.00092 -0.000521 -P 8.78359 5.85075 2.92379 -0.000521 0.000469 -0.00092 -P 5.85075 8.78359 2.92379 0.000469 -0.000521 -0.00092 -P 2.90648 2.90648 0.00033 0.001302 0.001302 -0.000244 -P 2.90648 0.00033 2.90648 0.001302 -0.000244 0.001302 -P 0.00033 2.90648 2.90648 -0.000244 0.001302 0.001302 -P 2.93286 2.93286 5.83539 0.000727 0.000727 0.001342 -P 2.93286 5.83539 2.93286 0.000727 0.001342 0.000727 -P 5.83539 2.93286 2.93286 0.001342 0.000727 0.000727 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39799685 stress="0.48159 0.0455 0.0455 0.0455 0.48159 0.0455 0.0455 0.0455 0.48159" pbc="T T T" -In 10.16825 10.16825 10.16825 -0.000692 -0.000692 -0.000692 -In 10.51351 7.27957 7.27957 -0.001521 0.001433 0.001433 -In 7.27957 10.51351 7.27957 0.001433 -0.001521 0.001433 -In 7.27957 7.27957 10.51351 0.001433 0.001433 -0.001521 -In 1.50977 10.27864 7.31958 0.000173 -0.001215 -0.000239 -In 1.50977 7.31958 10.27864 0.000173 -0.000239 -0.001215 -In 10.27864 1.50977 7.31958 -0.001215 0.000173 -0.000239 -In 10.27864 7.31958 1.50977 -0.001215 -0.000239 0.000173 -In 7.31958 1.50977 10.27864 -0.000239 0.000173 -0.001215 -In 7.31958 10.27864 1.50977 -0.000239 -0.001215 0.000173 -In 10.2636 10.2636 4.42477 -0.001008 -0.001008 -0.00298 -In 10.2636 4.42477 10.2636 -0.001008 -0.00298 -0.001008 -In 4.42477 10.2636 10.2636 -0.00298 -0.001008 -0.001008 -In 7.31115 7.31115 4.36776 0.000348 0.000348 0.000551 -In 7.31115 4.36776 7.31115 0.000348 0.000551 0.000348 -In 4.36776 7.31115 7.31115 0.000551 0.000348 0.000348 -In 1.4393 1.4393 10.25522 0.000986 0.000986 -0.001272 -In 1.4393 10.25522 1.4393 0.000986 -0.001272 0.000986 -In 10.25522 1.4393 1.4393 -0.001272 0.000986 0.000986 -In 1.49608 7.32641 4.3632 -0.001302 0.002166 -0.003578 -In 1.49608 4.3632 7.32641 -0.001302 -0.003578 0.002166 -In 7.32641 1.49608 4.3632 0.002166 -0.001302 -0.003578 -In 4.3632 1.49608 7.32641 -0.003578 -0.001302 0.002166 -In 7.32641 4.3632 1.49608 0.002166 -0.003578 -0.001302 -In 4.3632 7.32641 1.49608 -0.003578 0.002166 -0.001302 -In 10.2295 4.35763 4.35763 -0.002355 0.002115 0.002115 -In 4.35763 10.2295 4.35763 0.002115 -0.002355 0.002115 -In 4.35763 4.35763 10.2295 0.002115 0.002115 -0.002355 -In 1.46613 1.46613 4.38304 5.0e-5 5.0e-5 0.003383 -In 1.46613 4.38304 1.46613 5.0e-5 0.003383 5.0e-5 -In 4.38304 1.46613 1.46613 0.003383 5.0e-5 5.0e-5 -In 4.41296 4.41296 4.41296 -4.5e-5 -4.5e-5 -4.5e-5 -P 7.99405 7.99405 7.99405 0.000234 0.000234 0.000234 -P 0.08537 8.7975 8.7975 -0.002014 -8.9e-5 -8.9e-5 -P 8.7975 0.08537 8.7975 -8.9e-5 -0.002014 -8.9e-5 -P 8.7975 8.7975 0.08537 -8.9e-5 -8.9e-5 -0.002014 -P 8.74185 8.74185 5.88482 -0.000823 -0.000823 -0.001286 -P 8.74185 5.88482 8.74185 -0.000823 -0.001286 -0.000823 -P 5.88482 8.74185 8.74185 -0.001286 -0.000823 -0.000823 -P 11.65291 11.65291 11.65291 0.004985 0.004985 0.004985 -P 0.02058 0.02058 5.87796 0.000558 0.000558 -0.000581 -P 0.02058 5.87796 0.02058 0.000558 -0.000581 0.000558 -P 5.87796 0.02058 0.02058 -0.000581 0.000558 0.000558 -P 0.07755 5.77368 5.77368 0.000816 7.8e-5 7.8e-5 -P 5.77368 0.07755 5.77368 7.8e-5 0.000816 7.8e-5 -P 5.77368 5.77368 0.07755 7.8e-5 7.8e-5 0.000816 -P 5.872 5.872 5.872 -0.002806 -0.002806 -0.002806 -P 2.95171 0.01226 8.80013 0.000196 -0.000508 -0.000127 -P 2.95171 8.80013 0.01226 0.000196 -0.000127 -0.000508 -P 0.01226 2.95171 8.80013 -0.000508 0.000196 -0.000127 -P 0.01226 8.80013 2.95171 -0.000508 -0.000127 0.000196 -P 8.80013 2.95171 0.01226 -0.000127 0.000196 -0.000508 -P 8.80013 0.01226 2.95171 -0.000127 -0.000508 0.000196 -P 2.92382 8.78334 5.8506 -0.002106 0.001985 0.001753 -P 2.92382 5.8506 8.78334 -0.002106 0.001753 0.001985 -P 8.78334 2.92382 5.8506 0.001985 -0.002106 0.001753 -P 5.8506 2.92382 8.78334 0.001753 -0.002106 0.001985 -P 8.78334 5.8506 2.92382 0.001985 0.001753 -0.002106 -P 5.8506 8.78334 2.92382 0.001753 0.001985 -0.002106 -P 2.90686 2.90686 0.0003 -0.000892 -0.000892 0.000772 -P 2.90686 0.0003 2.90686 -0.000892 0.000772 -0.000892 -P 0.0003 2.90686 2.90686 0.000772 -0.000892 -0.000892 -P 2.93281 2.93281 5.83559 0.002219 0.002219 0.000463 -P 2.93281 5.83559 2.93281 0.002219 0.000463 0.002219 -P 5.83559 2.93281 2.93281 0.000463 0.002219 0.002219 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.37811242 stress="0.55548 -0.05371 -0.05371 -0.05371 0.55548 -0.05371 -0.05371 -0.05371 0.55548" pbc="T T T" -In 10.16241 10.16241 10.16241 0.005786 0.005786 0.005786 -In 10.53694 7.26462 7.26462 -0.097804 0.011547 0.011547 -In 7.26462 10.53694 7.26462 0.011547 -0.097804 0.011547 -In 7.26462 7.26462 10.53694 0.011547 0.011547 -0.097804 -In 1.51639 10.2771 7.31474 -0.031939 0.019772 0.017084 -In 1.51639 7.31474 10.2771 -0.031939 0.017084 0.019772 -In 10.2771 1.51639 7.31474 0.019772 -0.031939 0.017084 -In 10.2771 7.31474 1.51639 0.019772 0.017084 -0.031939 -In 7.31474 1.51639 10.2771 0.017084 -0.031939 0.019772 -In 7.31474 10.2771 1.51639 0.017084 0.019772 -0.031939 -In 10.26182 10.26182 4.42409 -0.029909 -0.029909 0.027519 -In 10.26182 4.42409 10.26182 -0.029909 0.027519 -0.029909 -In 4.42409 10.26182 10.26182 0.027519 -0.029909 -0.029909 -In 7.2985 7.2985 4.36332 0.032861 0.032861 0.073052 -In 7.2985 4.36332 7.2985 0.032861 0.073052 0.032861 -In 4.36332 7.2985 7.2985 0.073052 0.032861 0.032861 -In 1.44248 1.44248 10.25841 -0.009871 -0.009871 0.017958 -In 1.44248 10.25841 1.44248 -0.009871 0.017958 -0.009871 -In 10.25841 1.44248 1.44248 0.017958 -0.009871 -0.009871 -In 1.50973 7.33254 4.35703 -0.052091 0.004366 0.039485 -In 1.50973 4.35703 7.33254 -0.052091 0.039485 0.004366 -In 7.33254 1.50973 4.35703 0.004366 -0.052091 0.039485 -In 4.35703 1.50973 7.33254 0.039485 -0.052091 0.004366 -In 7.33254 4.35703 1.50973 0.004366 0.039485 -0.052091 -In 4.35703 7.33254 1.50973 0.039485 0.004366 -0.052091 -In 10.22855 4.35936 4.35936 0.055839 0.011441 0.011441 -In 4.35936 10.22855 4.35936 0.011441 0.055839 0.011441 -In 4.35936 4.35936 10.22855 0.011441 0.011441 0.055839 -In 1.47191 1.47191 4.38869 -0.041793 -0.041793 -0.020419 -In 1.47191 4.38869 1.47191 -0.041793 -0.020419 -0.041793 -In 4.38869 1.47191 1.47191 -0.020419 -0.041793 -0.041793 -In 4.39936 4.39936 4.39936 0.034137 0.034137 0.034137 -P 7.99656 7.99656 7.99656 0.041423 0.041423 0.041423 -P 0.09056 8.79435 8.79435 -0.011875 -0.009849 -0.009849 -P 8.79435 0.09056 8.79435 -0.009849 -0.011875 -0.009849 -P 8.79435 8.79435 0.09056 -0.009849 -0.009849 -0.011875 -P 8.72702 8.72702 5.8908 0.034076 0.034076 0.018549 -P 8.72702 5.8908 8.72702 0.034076 0.018549 0.034076 -P 5.8908 8.72702 8.72702 0.018549 0.034076 0.034076 -P 11.65265 11.65265 11.65265 -0.007642 -0.007642 -0.007642 -P 0.02139 0.02139 5.87589 -0.005245 -0.005245 0.009062 -P 0.02139 5.87589 0.02139 -0.005245 0.009062 -0.005245 -P 5.87589 0.02139 0.02139 0.009062 -0.005245 -0.005245 -P 0.10574 5.75877 5.75877 -0.047699 0.050665 0.050665 -P 5.75877 0.10574 5.75877 0.050665 -0.047699 0.050665 -P 5.75877 5.75877 0.10574 0.050665 0.050665 -0.047699 -P 5.85674 5.85674 5.85674 0.007284 0.007284 0.007284 -P 2.95184 0.01848 8.79704 0.00384 -0.047633 0.027844 -P 2.95184 8.79704 0.01848 0.00384 0.027844 -0.047633 -P 0.01848 2.95184 8.79704 -0.047633 0.00384 0.027844 -P 0.01848 8.79704 2.95184 -0.047633 0.027844 0.00384 -P 8.79704 2.95184 0.01848 0.027844 0.00384 -0.047633 -P 8.79704 0.01848 2.95184 0.027844 -0.047633 0.00384 -P 2.93373 8.78311 5.84821 -0.053928 0.01174 0.020095 -P 2.93373 5.84821 8.78311 -0.053928 0.020095 0.01174 -P 8.78311 2.93373 5.84821 0.01174 -0.053928 0.020095 -P 5.84821 2.93373 8.78311 0.020095 -0.053928 0.01174 -P 8.78311 5.84821 2.93373 0.01174 0.020095 -0.053928 -P 5.84821 8.78311 2.93373 0.020095 0.01174 -0.053928 -P 2.91258 2.91258 0.00256 -0.03194 -0.03194 0.016135 -P 2.91258 0.00256 2.91258 -0.03194 0.016135 -0.03194 -P 0.00256 2.91258 2.91258 0.016135 -0.03194 -0.03194 -P 2.93406 2.93406 5.84108 -0.00479 -0.00479 -0.052962 -P 2.93406 5.84108 2.93406 -0.00479 -0.052962 -0.00479 -P 5.84108 2.93406 2.93406 -0.052962 -0.00479 -0.00479 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38279259 stress="0.52968 0.1406 0.1406 0.1406 0.52968 0.1406 0.1406 0.1406 0.52968" pbc="T T T" -In 10.16246 10.16246 10.16246 0.00738 0.00738 0.00738 -In 10.53272 7.265 7.265 -0.054239 0.008904 0.008904 -In 7.265 10.53272 7.265 0.008904 -0.054239 0.008904 -In 7.265 7.265 10.53272 0.008904 0.008904 -0.054239 -In 1.51548 10.27715 7.3148 -0.027454 0.027641 0.023643 -In 1.51548 7.3148 10.27715 -0.027454 0.023643 0.027641 -In 10.27715 1.51548 7.3148 0.027641 -0.027454 0.023643 -In 10.27715 7.3148 1.51548 0.027641 0.023643 -0.027454 -In 7.3148 1.51548 10.27715 0.023643 -0.027454 0.027641 -In 7.3148 10.27715 1.51548 0.023643 0.027641 -0.027454 -In 10.2603 10.2603 4.4245 -0.012142 -0.012142 0.031146 -In 10.2603 4.4245 10.2603 -0.012142 0.031146 -0.012142 -In 4.4245 10.2603 10.2603 0.031146 -0.012142 -0.012142 -In 7.29932 7.29932 4.36801 0.030407 0.030407 0.009314 -In 7.29932 4.36801 7.29932 0.030407 0.009314 0.030407 -In 4.36801 7.29932 7.29932 0.009314 0.030407 0.030407 -In 1.44186 1.44186 10.25903 -0.001538 -0.001538 0.0133 -In 1.44186 10.25903 1.44186 -0.001538 0.0133 -0.001538 -In 10.25903 1.44186 1.44186 0.0133 -0.001538 -0.001538 -In 1.50712 7.33453 4.36141 -0.024277 -0.033363 -0.032068 -In 1.50712 4.36141 7.33453 -0.024277 -0.032068 -0.033363 -In 7.33453 1.50712 4.36141 -0.033363 -0.024277 -0.032068 -In 4.36141 1.50712 7.33453 -0.032068 -0.024277 -0.033363 -In 7.33453 4.36141 1.50712 -0.033363 -0.032068 -0.024277 -In 4.36141 7.33453 1.50712 -0.032068 -0.033363 -0.024277 -In 10.23083 4.36079 4.36079 0.033796 -0.013098 -0.013098 -In 4.36079 10.23083 4.36079 -0.013098 0.033796 -0.013098 -In 4.36079 4.36079 10.23083 -0.013098 -0.013098 0.033796 -In 1.47058 1.47058 4.38913 -0.033036 -0.033036 -0.038807 -In 1.47058 4.38913 1.47058 -0.033036 -0.038807 -0.033036 -In 4.38913 1.47058 1.47058 -0.038807 -0.033036 -0.033036 -In 4.40092 4.40092 4.40092 0.017557 0.017557 0.017557 -P 7.99769 7.99769 7.99769 0.036717 0.036717 0.036717 -P 0.09128 8.79445 8.79445 -0.032148 -0.016067 -0.016067 -P 8.79445 0.09128 8.79445 -0.016067 -0.032148 -0.016067 -P 8.79445 8.79445 0.09128 -0.016067 -0.016067 -0.032148 -P 8.72768 8.72768 5.89141 0.035799 0.035799 0.013863 -P 8.72768 5.89141 8.72768 0.035799 0.013863 0.035799 -P 5.89141 8.72768 8.72768 0.013863 0.035799 0.035799 -P 11.65285 11.65285 11.65285 -0.015148 -0.015148 -0.015148 -P 0.02223 0.02223 5.87618 -0.02495 -0.02495 0.007629 -P 0.02223 5.87618 0.02223 -0.02495 0.007629 -0.02495 -P 5.87618 0.02223 0.02223 0.007629 -0.02495 -0.02495 -P 0.10605 5.75902 5.75902 -0.075534 0.067846 0.067846 -P 5.75902 0.10605 5.75902 0.067846 -0.075534 0.067846 -P 5.75902 5.75902 0.10605 0.067846 0.067846 -0.075534 -P 5.85645 5.85645 5.85645 0.016545 0.016545 0.016545 -P 2.95211 0.01697 8.79836 0.000129 -0.037654 0.01297 -P 2.95211 8.79836 0.01697 0.000129 0.01297 -0.037654 -P 0.01697 2.95211 8.79836 -0.037654 0.000129 0.01297 -P 0.01697 8.79836 2.95211 -0.037654 0.01297 0.000129 -P 8.79836 2.95211 0.01697 0.01297 0.000129 -0.037654 -P 8.79836 0.01697 2.95211 0.01297 -0.037654 0.000129 -P 2.9295 8.78324 5.84769 0.009759 0.015587 0.040144 -P 2.9295 5.84769 8.78324 0.009759 0.040144 0.015587 -P 8.78324 2.9295 5.84769 0.015587 0.009759 0.040144 -P 5.84769 2.9295 8.78324 0.040144 0.009759 0.015587 -P 8.78324 5.84769 2.9295 0.015587 0.040144 0.009759 -P 5.84769 8.78324 2.9295 0.040144 0.015587 0.009759 -P 2.91146 2.91146 0.00384 -0.02313 -0.02313 -0.002962 -P 2.91146 0.00384 2.91146 -0.02313 -0.002962 -0.02313 -P 0.00384 2.91146 2.91146 -0.002962 -0.02313 -0.02313 -P 2.93397 2.93397 5.83464 -0.00498 -0.00498 0.05345 -P 2.93397 5.83464 2.93397 -0.00498 0.05345 -0.00498 -P 5.83464 2.93397 2.93397 0.05345 -0.00498 -0.00498 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38975351 stress="0.52403 0.07169 0.07169 0.07169 0.52403 0.07169 0.07169 0.07169 0.52403" pbc="T T T" -In 10.16286 10.16286 10.16286 -0.000996 -0.000996 -0.000996 -In 10.52873 7.26557 7.26557 -0.038784 0.022418 0.022418 -In 7.26557 10.52873 7.26557 0.022418 -0.038784 0.022418 -In 7.26557 7.26557 10.52873 0.022418 0.022418 -0.038784 -In 1.51379 10.27861 7.31605 -0.021211 0.009074 0.020552 -In 1.51379 7.31605 10.27861 -0.021211 0.020552 0.009074 -In 10.27861 1.51379 7.31605 0.009074 -0.021211 0.020552 -In 10.27861 7.31605 1.51379 0.009074 0.020552 -0.021211 -In 7.31605 1.51379 10.27861 0.020552 -0.021211 0.009074 -In 7.31605 10.27861 1.51379 0.020552 0.009074 -0.021211 -In 10.25925 10.25925 4.42625 -0.006665 -0.006665 0.022908 -In 10.25925 4.42625 10.25925 -0.006665 0.022908 -0.006665 -In 4.42625 10.25925 10.25925 0.022908 -0.006665 -0.006665 -In 7.30114 7.30114 4.36977 0.025651 0.025651 -0.001403 -In 7.30114 4.36977 7.30114 0.025651 -0.001403 0.025651 -In 4.36977 7.30114 7.30114 -0.001403 0.025651 0.025651 -In 1.44161 1.44161 10.25989 -0.006528 -0.006528 -0.004985 -In 1.44161 10.25989 1.44161 -0.006528 -0.004985 -0.006528 -In 10.25989 1.44161 1.44161 -0.004985 -0.006528 -0.006528 -In 1.50514 7.33331 4.3609 -0.01621 -0.011511 -0.018016 -In 1.50514 4.3609 7.33331 -0.01621 -0.018016 -0.011511 -In 7.33331 1.50514 4.3609 -0.011511 -0.01621 -0.018016 -In 4.3609 1.50514 7.33331 -0.018016 -0.01621 -0.011511 -In 7.33331 4.3609 1.50514 -0.011511 -0.018016 -0.01621 -In 4.3609 7.33331 1.50514 -0.018016 -0.011511 -0.01621 -In 10.23323 4.36048 4.36048 0.009569 -0.00962 -0.00962 -In 4.36048 10.23323 4.36048 -0.00962 0.009569 -0.00962 -In 4.36048 4.36048 10.23323 -0.00962 -0.00962 0.009569 -In 1.46848 1.46848 4.38721 -0.017641 -0.017641 -0.016293 -In 1.46848 4.38721 1.46848 -0.017641 -0.016293 -0.017641 -In 4.38721 1.46848 1.46848 -0.016293 -0.017641 -0.017641 -In 4.40226 4.40226 4.40226 0.00746 0.00746 0.00746 -P 7.99992 7.99992 7.99992 0.028395 0.028395 0.028395 -P 0.08978 8.79363 8.79363 -0.030744 -0.009723 -0.009723 -P 8.79363 0.08978 8.79363 -0.009723 -0.030744 -0.009723 -P 8.79363 8.79363 0.08978 -0.009723 -0.009723 -0.030744 -P 8.72974 8.72974 5.89231 0.024358 0.024358 0.006994 -P 8.72974 5.89231 8.72974 0.024358 0.006994 0.024358 -P 5.89231 8.72974 8.72974 0.006994 0.024358 0.024358 -P 11.65211 11.65211 11.65211 -0.008653 -0.008653 -0.008653 -P 0.02114 0.02114 5.87665 -0.018408 -0.018408 0.000107 -P 0.02114 5.87665 0.02114 -0.018408 0.000107 -0.018408 -P 5.87665 0.02114 0.02114 0.000107 -0.018408 -0.018408 -P 0.10217 5.76266 5.76266 -0.055124 0.040308 0.040308 -P 5.76266 0.10217 5.76266 0.040308 -0.055124 0.040308 -P 5.76266 5.76266 0.10217 0.040308 0.040308 -0.055124 -P 5.85725 5.85725 5.85725 0.023979 0.023979 0.023979 -P 2.95219 0.01458 8.79939 -0.000257 -0.0148 0.012226 -P 2.95219 8.79939 0.01458 -0.000257 0.012226 -0.0148 -P 0.01458 2.95219 8.79939 -0.0148 -0.000257 0.012226 -P 0.01458 8.79939 2.95219 -0.0148 0.012226 -0.000257 -P 8.79939 2.95219 0.01458 0.012226 -0.000257 -0.0148 -P 8.79939 0.01458 2.95219 0.012226 -0.0148 -0.000257 -P 2.92887 8.78409 5.84966 0.008229 0.012874 0.018277 -P 2.92887 5.84966 8.78409 0.008229 0.018277 0.012874 -P 8.78409 2.92887 5.84966 0.012874 0.008229 0.018277 -P 5.84966 2.92887 8.78409 0.018277 0.008229 0.012874 -P 8.78409 5.84966 2.92887 0.012874 0.018277 0.008229 -P 5.84966 8.78409 2.92887 0.018277 0.012874 0.008229 -P 2.90994 2.90994 0.00402 -0.012537 -0.012537 -0.00571 -P 2.90994 0.00402 2.90994 -0.012537 -0.00571 -0.012537 -P 0.00402 2.90994 2.90994 -0.00571 -0.012537 -0.012537 -P 2.93369 2.93369 5.83571 -0.012571 -0.012571 0.026743 -P 2.93369 5.83571 2.93369 -0.012571 0.026743 -0.012571 -P 5.83571 2.93369 2.93369 0.026743 -0.012571 -0.012571 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39385677 stress="0.52449 -0.03606 -0.03606 -0.03606 0.52449 -0.03606 -0.03606 -0.03606 0.52449" pbc="T T T" -In 10.16349 10.16349 10.16349 -0.014335 -0.014335 -0.014335 -In 10.52241 7.26647 7.26647 -0.01394 0.044046 0.044046 -In 7.26647 10.52241 7.26647 0.044046 -0.01394 0.044046 -In 7.26647 7.26647 10.52241 0.044046 0.044046 -0.01394 -In 1.51111 10.28094 7.31805 -0.011549 -0.020242 0.015943 -In 1.51111 7.31805 10.28094 -0.011549 0.015943 -0.020242 -In 10.28094 1.51111 7.31805 -0.020242 -0.011549 0.015943 -In 10.28094 7.31805 1.51111 -0.020242 0.015943 -0.011549 -In 7.31805 1.51111 10.28094 0.015943 -0.011549 -0.020242 -In 7.31805 10.28094 1.51111 0.015943 -0.020242 -0.011549 -In 10.25759 10.25759 4.42902 0.002293 0.002293 0.009757 -In 10.25759 4.42902 10.25759 0.002293 0.009757 0.002293 -In 4.42902 10.25759 10.25759 0.009757 0.002293 0.002293 -In 7.30403 7.30403 4.37255 0.018123 0.018123 -0.018506 -In 7.30403 4.37255 7.30403 0.018123 -0.018506 0.018123 -In 4.37255 7.30403 7.30403 -0.018506 0.018123 0.018123 -In 1.44122 1.44122 10.26127 -0.014581 -0.014581 -0.033841 -In 1.44122 10.26127 1.44122 -0.014581 -0.033841 -0.014581 -In 10.26127 1.44122 1.44122 -0.033841 -0.014581 -0.014581 -In 1.502 7.33138 4.3601 -0.004107 0.022634 0.004042 -In 1.502 4.3601 7.33138 -0.004107 0.004042 0.022634 -In 7.33138 1.502 4.3601 0.022634 -0.004107 0.004042 -In 4.3601 1.502 7.33138 0.004042 -0.004107 0.022634 -In 7.33138 4.3601 1.502 0.022634 0.004042 -0.004107 -In 4.3601 7.33138 1.502 0.004042 0.022634 -0.004107 -In 10.23702 4.36 4.36 -0.028247 -0.003981 -0.003981 -In 4.36 10.23702 4.36 -0.003981 -0.028247 -0.003981 -In 4.36 4.36 10.23702 -0.003981 -0.003981 -0.028247 -In 1.46515 1.46515 4.38416 0.006166 0.006166 0.018857 -In 1.46515 4.38416 1.46515 0.006166 0.018857 0.006166 -In 4.38416 1.46515 1.46515 0.018857 0.006166 0.006166 -In 4.40439 4.40439 4.40439 -0.008399 -0.008399 -0.008399 -P 8.00346 8.00346 8.00346 0.015207 0.015207 0.015207 -P 0.08741 8.79233 8.79233 -0.028363 0.000433 0.000433 -P 8.79233 0.08741 8.79233 0.000433 -0.028363 0.000433 -P 8.79233 8.79233 0.08741 0.000433 0.000433 -0.028363 -P 8.73301 8.73301 5.89373 0.006033 0.006033 -0.004055 -P 8.73301 5.89373 8.73301 0.006033 -0.004055 0.006033 -P 5.89373 8.73301 8.73301 -0.004055 0.006033 0.006033 -P 11.65093 11.65093 11.65093 0.00176 0.00176 0.00176 -P 0.01942 0.01942 5.87741 -0.00799 -0.00799 -0.011956 -P 0.01942 5.87741 0.01942 -0.00799 -0.011956 -0.00799 -P 5.87741 0.01942 0.01942 -0.011956 -0.00799 -0.00799 -P 0.09601 5.76842 5.76842 -0.02212 -0.004072 -0.004072 -P 5.76842 0.09601 5.76842 -0.004072 -0.02212 -0.004072 -P 5.76842 5.76842 0.09601 -0.004072 -0.004072 -0.02212 -P 5.8585 5.8585 5.8585 0.035816 0.035816 0.035816 -P 2.95231 0.0108 8.80104 -0.000903 0.021401 0.011014 -P 2.95231 8.80104 0.0108 -0.000903 0.011014 0.021401 -P 0.0108 2.95231 8.80104 0.021401 -0.000903 0.011014 -P 0.0108 8.80104 2.95231 0.021401 0.011014 -0.000903 -P 8.80104 2.95231 0.0108 0.011014 -0.000903 0.021401 -P 8.80104 0.0108 2.95231 0.011014 0.021401 -0.000903 -P 2.92787 8.78544 5.85278 0.006016 0.00876 -0.015893 -P 2.92787 5.85278 8.78544 0.006016 -0.015893 0.00876 -P 8.78544 2.92787 5.85278 0.00876 0.006016 -0.015893 -P 5.85278 2.92787 8.78544 -0.015893 0.006016 0.00876 -P 8.78544 5.85278 2.92787 0.00876 -0.015893 0.006016 -P 5.85278 8.78544 2.92787 -0.015893 0.00876 0.006016 -P 2.90753 2.90753 0.00432 0.004381 0.004381 -0.010008 -P 2.90753 0.00432 2.90753 0.004381 -0.010008 0.004381 -P 0.00432 2.90753 2.90753 -0.010008 0.004381 0.004381 -P 2.93323 2.93323 5.8374 -0.024241 -0.024241 -0.015078 -P 2.93323 5.8374 2.93323 -0.024241 -0.015078 -0.024241 -P 5.8374 2.93323 2.93323 -0.015078 -0.024241 -0.024241 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39616634 stress="0.51728 -0.02222 -0.02222 -0.02222 0.51728 -0.02222 -0.02222 -0.02222 0.51728" pbc="T T T" -In 10.16267 10.16267 10.16267 -0.00271 -0.00271 -0.00271 -In 10.51973 7.26976 7.26976 0.001579 0.009519 0.009519 -In 7.26976 10.51973 7.26976 0.009519 0.001579 0.009519 -In 7.26976 7.26976 10.51973 0.009519 0.009519 0.001579 -In 1.50959 10.28017 7.31969 -0.001312 -0.01027 0.005929 -In 1.50959 7.31969 10.28017 -0.001312 0.005929 -0.01027 -In 10.28017 1.50959 7.31969 -0.01027 -0.001312 0.005929 -In 10.28017 7.31969 1.50959 -0.01027 0.005929 -0.001312 -In 7.31969 1.50959 10.28017 0.005929 -0.001312 -0.01027 -In 7.31969 10.28017 1.50959 0.005929 -0.01027 -0.001312 -In 10.2573 10.2573 4.43045 0.003041 0.003041 -0.005679 -In 10.2573 4.43045 10.2573 0.003041 -0.005679 0.003041 -In 4.43045 10.2573 10.2573 -0.005679 0.003041 0.003041 -In 7.30607 7.30607 4.37202 0.00758 0.00758 -0.016504 -In 7.30607 4.37202 7.30607 0.00758 -0.016504 0.00758 -In 4.37202 7.30607 7.30607 -0.016504 0.00758 0.00758 -In 1.44011 1.44011 10.2593 -0.006271 -0.006271 -0.012033 -In 1.44011 10.2593 1.44011 -0.006271 -0.012033 -0.006271 -In 10.2593 1.44011 1.44011 -0.012033 -0.006271 -0.006271 -In 1.50087 7.33242 4.36017 2.0e-6 0.005396 0.008917 -In 1.50087 4.36017 7.33242 2.0e-6 0.008917 0.005396 -In 7.33242 1.50087 4.36017 0.005396 2.0e-6 0.008917 -In 4.36017 1.50087 7.33242 0.008917 2.0e-6 0.005396 -In 7.33242 4.36017 1.50087 0.005396 0.008917 2.0e-6 -In 4.36017 7.33242 1.50087 0.008917 0.005396 2.0e-6 -In 10.23609 4.35959 4.35959 -0.012967 -0.002047 -0.002047 -In 4.35959 10.23609 4.35959 -0.002047 -0.012967 -0.002047 -In 4.35959 4.35959 10.23609 -0.002047 -0.002047 -0.012967 -In 1.46468 1.46468 4.38464 0.000882 0.000882 0.005146 -In 1.46468 4.38464 1.46468 0.000882 0.005146 0.000882 -In 4.38464 1.46468 1.46468 0.005146 0.000882 0.000882 -In 4.40438 4.40438 4.40438 0.002079 0.002079 0.002079 -P 8.00547 8.00547 8.00547 0.001249 0.001249 0.001249 -P 0.0848 8.792 8.792 -0.006402 0.014135 0.014135 -P 8.792 0.0848 8.792 0.014135 -0.006402 0.014135 -P 8.792 8.792 0.0848 0.014135 0.014135 -0.006402 -P 8.73431 8.73431 5.89383 0.005998 0.005998 -0.008601 -P 8.73431 5.89383 8.73431 0.005998 -0.008601 0.005998 -P 5.89383 8.73431 8.73431 -0.008601 0.005998 0.005998 -P 11.65073 11.65073 11.65073 -0.004461 -0.004461 -0.004461 -P 0.0184 0.0184 5.87679 -0.000731 -0.000731 0.004463 -P 0.0184 5.87679 0.0184 -0.000731 0.004463 -0.000731 -P 5.87679 0.0184 0.0184 0.004463 -0.000731 -0.000731 -P 0.09281 5.7697 5.7697 -0.015742 0.004063 0.004063 -P 5.7697 0.09281 5.7697 0.004063 -0.015742 0.004063 -P 5.7697 5.7697 0.09281 0.004063 0.004063 -0.015742 -P 5.86132 5.86132 5.86132 0.016987 0.016987 0.016987 -P 2.95228 0.01125 8.80225 -0.003489 0.003803 0.002275 -P 2.95228 8.80225 0.01125 -0.003489 0.002275 0.003803 -P 0.01125 2.95228 8.80225 0.003803 -0.003489 0.002275 -P 0.01125 8.80225 2.95228 0.003803 0.002275 -0.003489 -P 8.80225 2.95228 0.01125 0.002275 -0.003489 0.003803 -P 8.80225 0.01125 2.95228 0.002275 0.003803 -0.003489 -P 2.92802 8.78642 5.85252 -0.003501 0.00096 -0.005626 -P 2.92802 5.85252 8.78642 -0.003501 -0.005626 0.00096 -P 8.78642 2.92802 5.85252 0.00096 -0.003501 -0.005626 -P 5.85252 2.92802 8.78642 -0.005626 -0.003501 0.00096 -P 8.78642 5.85252 2.92802 0.00096 -0.005626 -0.003501 -P 5.85252 8.78642 2.92802 -0.005626 0.00096 -0.003501 -P 2.90718 2.90718 0.00371 0.000374 0.000374 -0.011236 -P 2.90718 0.00371 2.90718 0.000374 -0.011236 0.000374 -P 0.00371 2.90718 2.90718 -0.011236 0.000374 0.000374 -P 2.93143 2.93143 5.83682 -0.007434 -0.007434 0.000444 -P 2.93143 5.83682 2.93143 -0.007434 0.000444 -0.007434 -P 5.83682 2.93143 2.93143 0.000444 -0.007434 -0.007434 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39637965 stress="0.5135 -0.01556 -0.01556 -0.01556 0.5135 -0.01556 -0.01556 -0.01556 0.5135" pbc="T T T" -In 10.16231 10.16231 10.16231 0.002311 0.002311 0.002311 -In 10.51854 7.27122 7.27122 0.008322 -0.005718 -0.005718 -In 7.27122 10.51854 7.27122 -0.005718 0.008322 -0.005718 -In 7.27122 7.27122 10.51854 -0.005718 -0.005718 0.008322 -In 1.50891 10.27982 7.32042 0.003099 -0.005913 0.001656 -In 1.50891 7.32042 10.27982 0.003099 0.001656 -0.005913 -In 10.27982 1.50891 7.32042 -0.005913 0.003099 0.001656 -In 10.27982 7.32042 1.50891 -0.005913 0.001656 0.003099 -In 7.32042 1.50891 10.27982 0.001656 0.003099 -0.005913 -In 7.32042 10.27982 1.50891 0.001656 -0.005913 0.003099 -In 10.25717 10.25717 4.43108 0.003353 0.003353 -0.012449 -In 10.25717 4.43108 10.25717 0.003353 -0.012449 0.003353 -In 4.43108 10.25717 10.25717 -0.012449 0.003353 0.003353 -In 7.30697 7.30697 4.37179 0.003048 0.003048 -0.015615 -In 7.30697 4.37179 7.30697 0.003048 -0.015615 0.003048 -In 4.37179 7.30697 7.30697 -0.015615 0.003048 0.003048 -In 1.43961 1.43961 10.25842 -0.002687 -0.002687 -0.002466 -In 1.43961 10.25842 1.43961 -0.002687 -0.002466 -0.002687 -In 10.25842 1.43961 1.43961 -0.002466 -0.002687 -0.002687 -In 1.50037 7.33289 4.36019 0.001692 -0.00207 0.011089 -In 1.50037 4.36019 7.33289 0.001692 0.011089 -0.00207 -In 7.33289 1.50037 4.36019 -0.00207 0.001692 0.011089 -In 4.36019 1.50037 7.33289 0.011089 0.001692 -0.00207 -In 7.33289 4.36019 1.50037 -0.00207 0.011089 0.001692 -In 4.36019 7.33289 1.50037 0.011089 -0.00207 0.001692 -In 10.23568 4.35941 4.35941 -0.006314 -0.001231 -0.001231 -In 4.35941 10.23568 4.35941 -0.001231 -0.006314 -0.001231 -In 4.35941 4.35941 10.23568 -0.001231 -0.001231 -0.006314 -In 1.46447 1.46447 4.38486 -0.001603 -0.001603 -0.000857 -In 1.46447 4.38486 1.46447 -0.001603 -0.000857 -0.001603 -In 4.38486 1.46447 1.46447 -0.000857 -0.001603 -0.001603 -In 4.40438 4.40438 4.40438 0.006541 0.006541 0.006541 -P 8.00636 8.00636 8.00636 -0.004959 -0.004959 -0.004959 -P 0.08365 8.79186 8.79186 0.003475 0.020293 0.020293 -P 8.79186 0.08365 8.79186 0.020293 0.003475 0.020293 -P 8.79186 8.79186 0.08365 0.020293 0.020293 0.003475 -P 8.73489 8.73489 5.89388 0.005929 0.005929 -0.010628 -P 8.73489 5.89388 8.73489 0.005929 -0.010628 0.005929 -P 5.89388 8.73489 8.73489 -0.010628 0.005929 0.005929 -P 11.65064 11.65064 11.65064 -0.007168 -0.007168 -0.007168 -P 0.01795 0.01795 5.87651 0.002566 0.002566 0.011742 -P 0.01795 5.87651 0.01795 0.002566 0.011742 0.002566 -P 5.87651 0.01795 0.01795 0.011742 0.002566 0.002566 -P 0.09139 5.77027 5.77027 -0.012919 0.007653 0.007653 -P 5.77027 0.09139 5.77027 0.007653 -0.012919 0.007653 -P 5.77027 5.77027 0.09139 0.007653 0.007653 -0.012919 -P 5.86257 5.86257 5.86257 0.008767 0.008767 0.008767 -P 2.95227 0.01145 8.80278 -0.004573 -0.004028 -0.001612 -P 2.95227 8.80278 0.01145 -0.004573 -0.001612 -0.004028 -P 0.01145 2.95227 8.80278 -0.004028 -0.004573 -0.001612 -P 0.01145 8.80278 2.95227 -0.004028 -0.001612 -0.004573 -P 8.80278 2.95227 0.01145 -0.001612 -0.004573 -0.004028 -P 8.80278 0.01145 2.95227 -0.001612 -0.004028 -0.004573 -P 2.92808 8.78685 5.85241 -0.007723 -0.002516 -0.001065 -P 2.92808 5.85241 8.78685 -0.007723 -0.001065 -0.002516 -P 8.78685 2.92808 5.85241 -0.002516 -0.007723 -0.001065 -P 5.85241 2.92808 8.78685 -0.001065 -0.007723 -0.002516 -P 8.78685 5.85241 2.92808 -0.002516 -0.001065 -0.007723 -P 5.85241 8.78685 2.92808 -0.001065 -0.002516 -0.007723 -P 2.90703 2.90703 0.00344 -0.001398 -0.001398 -0.011751 -P 2.90703 0.00344 2.90703 -0.001398 -0.011751 -0.001398 -P 0.00344 2.90703 2.90703 -0.011751 -0.001398 -0.001398 -P 2.93064 2.93064 5.83656 5.8e-5 5.8e-5 0.00737 -P 2.93064 5.83656 2.93064 5.8e-5 0.00737 5.8e-5 -P 5.83656 2.93064 2.93064 0.00737 5.8e-5 5.8e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39685495 stress="0.5024 -0.02895 -0.02895 -0.02895 0.5024 -0.02895 -0.02895 -0.02895 0.5024" pbc="T T T" -In 10.16233 10.16233 10.16233 0.004892 0.004892 0.004892 -In 10.51868 7.2714 7.2714 0.002058 0.008019 0.008019 -In 7.2714 10.51868 7.2714 0.008019 0.002058 0.008019 -In 7.2714 7.2714 10.51868 0.008019 0.008019 0.002058 -In 1.50887 10.27924 7.32085 0.001792 -0.000682 0.000218 -In 1.50887 7.32085 10.27924 0.001792 0.000218 -0.000682 -In 10.27924 1.50887 7.32085 -0.000682 0.001792 0.000218 -In 10.27924 7.32085 1.50887 -0.000682 0.000218 0.001792 -In 7.32085 1.50887 10.27924 0.000218 0.001792 -0.000682 -In 7.32085 10.27924 1.50887 0.000218 -0.000682 0.001792 -In 10.25737 10.25737 4.4304 0.006725 0.006725 -0.008786 -In 10.25737 4.4304 10.25737 0.006725 -0.008786 0.006725 -In 4.4304 10.25737 10.25737 -0.008786 0.006725 0.006725 -In 7.30757 7.30757 4.37051 0.000982 0.000982 -0.005678 -In 7.30757 4.37051 7.30757 0.000982 -0.005678 0.000982 -In 4.37051 7.30757 7.30757 -0.005678 0.000982 0.000982 -In 1.43921 1.43921 10.25787 -0.003529 -0.003529 0.000253 -In 1.43921 10.25787 1.43921 -0.003529 0.000253 -0.003529 -In 10.25787 1.43921 1.43921 0.000253 -0.003529 -0.003529 -In 1.50029 7.33292 4.36104 -0.004412 -0.004006 0.00328 -In 1.50029 4.36104 7.33292 -0.004412 0.00328 -0.004006 -In 7.33292 1.50029 4.36104 -0.004006 -0.004412 0.00328 -In 4.36104 1.50029 7.33292 0.00328 -0.004412 -0.004006 -In 7.33292 4.36104 1.50029 -0.004006 0.00328 -0.004412 -In 4.36104 7.33292 1.50029 0.00328 -0.004006 -0.004412 -In 10.23503 4.35925 4.35925 -0.003447 0.000349 0.000349 -In 4.35925 10.23503 4.35925 0.000349 -0.003447 0.000349 -In 4.35925 4.35925 10.23503 0.000349 0.000349 -0.003447 -In 1.46426 1.46426 4.38488 -0.002313 -0.002313 -0.002187 -In 1.46426 4.38488 1.46426 -0.002313 -0.002187 -0.002313 -In 4.38488 1.46426 1.46426 -0.002187 -0.002313 -0.002313 -In 4.40488 4.40488 4.40488 0.007689 0.007689 0.007689 -P 8.00636 8.00636 8.00636 -0.006885 -0.006885 -0.006885 -P 0.08343 8.79333 8.79333 0.003103 0.005109 0.005109 -P 8.79333 0.08343 8.79333 0.005109 0.003103 0.005109 -P 8.79333 8.79333 0.08343 0.005109 0.005109 0.003103 -P 8.73557 8.73557 5.8931 0.003219 0.003219 -0.007379 -P 8.73557 5.8931 8.73557 0.003219 -0.007379 0.003219 -P 5.8931 8.73557 8.73557 -0.007379 0.003219 0.003219 -P 11.65007 11.65007 11.65007 -0.001385 -0.001385 -0.001385 -P 0.01796 0.01796 5.87728 0.000834 0.000834 0.00749 -P 0.01796 5.87728 0.01796 0.000834 0.00749 0.000834 -P 5.87728 0.01796 0.01796 0.00749 0.000834 0.000834 -P 0.08983 5.77108 5.77108 -0.003246 -0.002081 -0.002081 -P 5.77108 0.08983 5.77108 -0.002081 -0.003246 -0.002081 -P 5.77108 5.77108 0.08983 -0.002081 -0.002081 -0.003246 -P 5.86375 5.86375 5.86375 0.004646 0.004646 0.004646 -P 2.95192 0.01124 8.80288 0.000316 -0.000864 -0.006196 -P 2.95192 8.80288 0.01124 0.000316 -0.006196 -0.000864 -P 0.01124 2.95192 8.80288 -0.000864 0.000316 -0.006196 -P 0.01124 8.80288 2.95192 -0.000864 -0.006196 0.000316 -P 8.80288 2.95192 0.01124 -0.006196 0.000316 -0.000864 -P 8.80288 0.01124 2.95192 -0.006196 -0.000864 0.000316 -P 2.92753 8.78683 5.85228 -0.005254 -0.001189 0.001509 -P 2.92753 5.85228 8.78683 -0.005254 0.001509 -0.001189 -P 8.78683 2.92753 5.85228 -0.001189 -0.005254 0.001509 -P 5.85228 2.92753 8.78683 0.001509 -0.005254 -0.001189 -P 8.78683 5.85228 2.92753 -0.001189 0.001509 -0.005254 -P 5.85228 8.78683 2.92753 0.001509 -0.001189 -0.005254 -P 2.90686 2.90686 0.00244 -0.001503 -0.001503 -0.004447 -P 2.90686 0.00244 2.90686 -0.001503 -0.004447 -0.001503 -P 0.00244 2.90686 2.90686 -0.004447 -0.001503 -0.001503 -P 2.93031 2.93031 5.83701 0.004281 0.004281 0.004101 -P 2.93031 5.83701 2.93031 0.004281 0.004101 0.004281 -P 5.83701 2.93031 2.93031 0.004101 0.004281 0.004281 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39692606 stress="0.49504 -0.03599 -0.03599 -0.03599 0.49504 -0.03599 -0.03599 -0.03599 0.49504" pbc="T T T" -In 10.16235 10.16235 10.16235 0.006329 0.006329 0.006329 -In 10.51875 7.27149 7.27149 -0.001514 0.015738 0.015738 -In 7.27149 10.51875 7.27149 0.015738 -0.001514 0.015738 -In 7.27149 7.27149 10.51875 0.015738 0.015738 -0.001514 -In 1.50884 10.27891 7.32109 0.001041 0.002362 -0.000662 -In 1.50884 7.32109 10.27891 0.001041 -0.000662 0.002362 -In 10.27891 1.50884 7.32109 0.002362 0.001041 -0.000662 -In 10.27891 7.32109 1.50884 0.002362 -0.000662 0.001041 -In 7.32109 1.50884 10.27891 -0.000662 0.001041 0.002362 -In 7.32109 10.27891 1.50884 -0.000662 0.002362 0.001041 -In 10.25748 10.25748 4.43002 0.00855 0.00855 -0.006547 -In 10.25748 4.43002 10.25748 0.00855 -0.006547 0.00855 -In 4.43002 10.25748 10.25748 -0.006547 0.00855 0.00855 -In 7.30791 7.30791 4.3698 -0.000238 -0.000238 7.0e-6 -In 7.30791 4.3698 7.30791 -0.000238 7.0e-6 -0.000238 -In 4.3698 7.30791 7.30791 7.0e-6 -0.000238 -0.000238 -In 1.43898 1.43898 10.25757 -0.003937 -0.003937 0.001901 -In 1.43898 10.25757 1.43898 -0.003937 0.001901 -0.003937 -In 10.25757 1.43898 1.43898 0.001901 -0.003937 -0.003937 -In 1.50024 7.33294 4.36152 -0.007822 -0.005141 -0.001225 -In 1.50024 4.36152 7.33294 -0.007822 -0.001225 -0.005141 -In 7.33294 1.50024 4.36152 -0.005141 -0.007822 -0.001225 -In 4.36152 1.50024 7.33294 -0.001225 -0.007822 -0.005141 -In 7.33294 4.36152 1.50024 -0.005141 -0.001225 -0.007822 -In 4.36152 7.33294 1.50024 -0.001225 -0.005141 -0.007822 -In 10.23467 4.35915 4.35915 -0.001716 0.001261 0.001261 -In 4.35915 10.23467 4.35915 0.001261 -0.001716 0.001261 -In 4.35915 4.35915 10.23467 0.001261 0.001261 -0.001716 -In 1.46415 1.46415 4.38489 -0.002674 -0.002674 -0.002995 -In 1.46415 4.38489 1.46415 -0.002674 -0.002995 -0.002674 -In 4.38489 1.46415 1.46415 -0.002995 -0.002674 -0.002674 -In 4.40515 4.40515 4.40515 0.00823 0.00823 0.00823 -P 8.00636 8.00636 8.00636 -0.007979 -0.007979 -0.007979 -P 0.08331 8.79416 8.79416 0.003007 -0.003426 -0.003426 -P 8.79416 0.08331 8.79416 -0.003426 0.003007 -0.003426 -P 8.79416 8.79416 0.08331 -0.003426 -0.003426 0.003007 -P 8.73596 8.73596 5.89266 0.001668 0.001668 -0.005569 -P 8.73596 5.89266 8.73596 0.001668 -0.005569 0.001668 -P 5.89266 8.73596 8.73596 -0.005569 0.001668 0.001668 -P 11.64974 11.64974 11.64974 0.001848 0.001848 0.001848 -P 0.01796 0.01796 5.87771 -0.000116 -0.000116 0.005048 -P 0.01796 5.87771 0.01796 -0.000116 0.005048 -0.000116 -P 5.87771 0.01796 0.01796 0.005048 -0.000116 -0.000116 -P 0.08895 5.77154 5.77154 0.002224 -0.007489 -0.007489 -P 5.77154 0.08895 5.77154 -0.007489 0.002224 -0.007489 -P 5.77154 5.77154 0.08895 -0.007489 -0.007489 0.002224 -P 5.86441 5.86441 5.86441 0.002244 0.002244 0.002244 -P 2.95172 0.01111 8.80294 0.003055 0.000829 -0.008726 -P 2.95172 8.80294 0.01111 0.003055 -0.008726 0.000829 -P 0.01111 2.95172 8.80294 0.000829 0.003055 -0.008726 -P 0.01111 8.80294 2.95172 0.000829 -0.008726 0.003055 -P 8.80294 2.95172 0.01111 -0.008726 0.003055 0.000829 -P 8.80294 0.01111 2.95172 -0.008726 0.000829 0.003055 -P 2.92721 8.78683 5.85221 -0.003891 -0.000494 0.003006 -P 2.92721 5.85221 8.78683 -0.003891 0.003006 -0.000494 -P 8.78683 2.92721 5.85221 -0.000494 -0.003891 0.003006 -P 5.85221 2.92721 8.78683 0.003006 -0.003891 -0.000494 -P 8.78683 5.85221 2.92721 -0.000494 0.003006 -0.003891 -P 5.85221 8.78683 2.92721 0.003006 -0.000494 -0.003891 -P 2.90677 2.90677 0.00188 -0.001572 -0.001572 -0.000361 -P 2.90677 0.00188 2.90677 -0.001572 -0.000361 -0.001572 -P 0.00188 2.90677 2.90677 -0.000361 -0.001572 -0.001572 -P 2.93013 2.93013 5.83726 0.006685 0.006685 0.002283 -P 2.93013 5.83726 2.93013 0.006685 0.002283 0.006685 -P 5.83726 2.93013 2.93013 0.002283 0.006685 0.006685 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.23486821 stress="0.11028 -0.834 -0.834 -0.834 0.11028 -0.834 -0.834 -0.834 0.11028" pbc="T T T" -In 10.30323 10.30323 10.30323 -0.058986 -0.058986 -0.058986 -In 10.30323 7.25804 7.25804 -0.055854 0.044279 0.044279 -In 7.25804 10.30323 7.25804 0.044279 -0.055854 0.044279 -In 7.25804 7.25804 10.30323 0.044279 0.044279 -0.055854 -In 1.50063 10.2585 7.30278 0.002137 -0.020829 0.008912 -In 1.50063 7.30278 10.2585 0.002137 0.008912 -0.020829 -In 10.2585 1.50063 7.30278 -0.020829 0.002137 0.008912 -In 10.2585 7.30278 1.50063 -0.020829 0.008912 0.002137 -In 7.30278 1.50063 10.2585 0.008912 0.002137 -0.020829 -In 7.30278 10.2585 1.50063 0.008912 -0.020829 0.002137 -In 10.2585 10.2585 4.35313 -0.017356 -0.017356 0.147258 -In 10.2585 4.35313 10.2585 -0.017356 0.147258 -0.017356 -In 4.35313 10.2585 10.2585 0.147258 -0.017356 -0.017356 -In 7.30278 7.30278 4.35313 0.006758 0.006758 0.147277 -In 7.30278 4.35313 7.30278 0.006758 0.147277 0.006758 -In 4.35313 7.30278 7.30278 0.147277 0.006758 0.006758 -In 1.48744 1.48744 10.23807 -0.023851 -0.023851 -0.030631 -In 1.48744 10.23807 1.48744 -0.023851 -0.030631 -0.023851 -In 10.23807 1.48744 1.48744 -0.030631 -0.023851 -0.023851 -In 1.48744 7.3232 4.36632 -0.020705 0.014718 0.153931 -In 1.48744 4.36632 7.3232 -0.020705 0.153931 0.014718 -In 7.3232 1.48744 4.36632 0.014718 -0.020705 0.153931 -In 4.36632 1.48744 7.3232 0.153931 -0.020705 0.014718 -In 7.3232 4.36632 1.48744 0.014718 0.153931 -0.020705 -In 4.36632 7.3232 1.48744 0.153931 0.014718 -0.020705 -In 10.23807 4.36632 4.36632 -0.010638 0.137692 0.137692 -In 4.36632 10.23807 4.36632 0.137692 -0.010638 0.137692 -In 4.36632 4.36632 10.23807 0.137692 0.137692 -0.010638 -In 1.46332 1.46332 4.39043 -0.016031 -0.016031 0.062197 -In 1.46332 4.39043 1.46332 -0.016031 0.062197 -0.016031 -In 4.39043 1.46332 1.46332 0.062197 -0.016031 -0.016031 -In 4.39043 4.39043 4.39043 0.045202 0.045202 0.045202 -P 8.78064 8.78064 8.78064 -0.002046 -0.002046 -0.002046 -P 0.08099 8.78064 8.78064 0.000358 0.006752 0.006752 -P 8.78064 0.08099 8.78064 0.006752 0.000358 0.006752 -P 8.78064 8.78064 0.08099 0.006752 0.006752 0.000358 -P 8.78064 8.78064 5.77276 0.004764 0.004764 0.026375 -P 8.78064 5.77276 8.78064 0.004764 0.026375 0.004764 -P 5.77276 8.78064 8.78064 0.026375 0.004764 0.004764 -P 0.04724 0.04724 0.04724 -0.009166 -0.009166 -0.009166 -P 0.0015 0.0015 5.85226 0.01253 0.01253 0.007419 -P 0.0015 5.85226 0.0015 0.01253 0.007419 0.01253 -P 5.85226 0.0015 0.0015 0.007419 0.01253 0.01253 -P 0.04724 5.80652 5.80652 -0.002765 0.031855 0.031855 -P 5.80652 0.04724 5.80652 0.031855 -0.002765 0.031855 -P 5.80652 5.80652 0.04724 0.031855 0.031855 -0.002765 -P 5.85226 5.85226 5.85226 0.001038 0.001038 0.001038 -P 2.94351 0.01445 8.78159 -0.167214 0.060859 -0.000819 -P 2.94351 8.78159 0.01445 -0.167214 -0.000819 0.060859 -P 0.01445 2.94351 8.78159 0.060859 -0.167214 -0.000819 -P 0.01445 8.78159 2.94351 0.060859 -0.000819 -0.167214 -P 8.78159 2.94351 0.01445 -0.000819 -0.167214 0.060859 -P 8.78159 0.01445 2.94351 -0.000819 0.060859 -0.167214 -P 2.94351 8.77969 5.83931 -0.168384 0.013763 -0.041124 -P 2.94351 5.83931 8.77969 -0.168384 -0.041124 0.013763 -P 8.77969 2.94351 5.83931 0.013763 -0.168384 -0.041124 -P 5.83931 2.94351 8.77969 -0.041124 -0.168384 0.013763 -P 8.77969 5.83931 2.94351 0.013763 -0.041124 -0.168384 -P 5.83931 8.77969 2.94351 -0.041124 0.013763 -0.168384 -P 2.93873 2.93873 0.00734 -0.127819 -0.127819 0.097349 -P 2.93873 0.00734 2.93873 -0.127819 0.097349 -0.127819 -P 0.00734 2.93873 2.93873 0.097349 -0.127819 -0.127819 -P 2.92863 2.92863 5.84964 -0.022242 -0.022242 -0.10954 -P 2.92863 5.84964 2.92863 -0.022242 -0.10954 -0.022242 -P 5.84964 2.92863 2.92863 -0.10954 -0.022242 -0.022242 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27472151 stress="0.24595 0.01096 0.01096 0.01096 0.24595 0.01096 0.01096 0.01096 0.24595" pbc="T T T" -In 10.29385 10.29385 10.29385 -0.001275 -0.001275 -0.001275 -In 10.29452 7.27051 7.27051 -0.002426 0.001137 0.001137 -In 7.27051 10.29452 7.27051 0.001137 -0.002426 0.001137 -In 7.27051 7.27051 10.29452 0.001137 0.001137 -0.002426 -In 1.4973 10.25782 7.30664 0.000915 0.001681 -0.002434 -In 1.4973 7.30664 10.25782 0.000915 -0.002434 0.001681 -In 10.25782 1.4973 7.30664 0.001681 0.000915 -0.002434 -In 10.25782 7.30664 1.4973 0.001681 -0.002434 0.000915 -In 7.30664 1.4973 10.25782 -0.002434 0.000915 0.001681 -In 7.30664 10.25782 1.4973 -0.002434 0.001681 0.000915 -In 10.25793 10.25793 4.36111 0.001016 0.001016 -0.003436 -In 10.25793 4.36111 10.25793 0.001016 -0.003436 0.001016 -In 4.36111 10.25793 10.25793 -0.003436 0.001016 0.001016 -In 7.306 7.306 4.36077 -0.001886 -0.001886 -0.00259 -In 7.306 4.36077 7.306 -0.001886 -0.00259 -0.001886 -In 4.36077 7.306 7.306 -0.00259 -0.001886 -0.001886 -In 1.47939 1.47939 10.24102 9.6e-5 9.6e-5 0.000334 -In 1.47939 10.24102 1.47939 9.6e-5 0.000334 9.6e-5 -In 10.24102 1.47939 1.47939 0.000334 9.6e-5 9.6e-5 -In 1.48018 7.32289 4.37709 -0.000873 -0.001546 -0.000547 -In 1.48018 4.37709 7.32289 -0.000873 -0.000547 -0.001546 -In 7.32289 1.48018 4.37709 -0.001546 -0.000873 -0.000547 -In 4.37709 1.48018 7.32289 -0.000547 -0.000873 -0.001546 -In 7.32289 4.37709 1.48018 -0.001546 -0.000547 -0.000873 -In 4.37709 7.32289 1.48018 -0.000547 -0.001546 -0.000873 -In 10.24188 4.37709 4.37709 -0.000611 2.7e-5 2.7e-5 -In 4.37709 10.24188 4.37709 2.7e-5 -0.000611 2.7e-5 -In 4.37709 4.37709 10.24188 2.7e-5 2.7e-5 -0.000611 -In 1.45979 1.45979 4.39555 0.001847 0.001847 0.000391 -In 1.45979 4.39555 1.45979 0.001847 0.000391 0.001847 -In 4.39555 1.45979 1.45979 0.000391 0.001847 0.001847 -In 4.39454 4.39454 4.39454 0.001796 0.001796 0.001796 -P 8.78235 8.78235 8.78235 -0.001545 -0.001545 -0.001545 -P 0.08183 8.78242 8.78242 0.006269 -0.001394 -0.001394 -P 8.78242 0.08183 8.78242 -0.001394 0.006269 -0.001394 -P 8.78242 8.78242 0.08183 -0.001394 -0.001394 0.006269 -P 8.78192 8.78192 5.77545 -0.000203 -0.000203 -0.002869 -P 8.78192 5.77545 8.78192 -0.000203 -0.002869 -0.000203 -P 5.77545 8.78192 8.78192 -0.002869 -0.000203 -0.000203 -P 0.03595 0.03595 0.03595 0.002649 0.002649 0.002649 -P 0.00013 0.00013 5.85714 0.001731 0.001731 0.000479 -P 0.00013 5.85714 0.00013 0.001731 0.000479 0.001731 -P 5.85714 0.00013 0.00013 0.000479 0.001731 0.001731 -P 0.03679 5.82036 5.82036 -0.000232 0.001275 0.001275 -P 5.82036 0.03679 5.82036 0.001275 -0.000232 0.001275 -P 5.82036 5.82036 0.03679 0.001275 0.001275 -0.000232 -P 5.85517 5.85517 5.85517 0.000684 0.000684 0.000684 -P 2.92903 0.0179 8.7823 -0.001084 0.002192 3.8e-5 -P 2.92903 8.7823 0.0179 -0.001084 3.8e-5 0.002192 -P 0.0179 2.92903 8.7823 0.002192 -0.001084 3.8e-5 -P 0.0179 8.7823 2.92903 0.002192 3.8e-5 -0.001084 -P 8.7823 2.92903 0.0179 3.8e-5 -0.001084 0.002192 -P 8.7823 0.0179 2.92903 3.8e-5 0.002192 -0.001084 -P 2.92885 8.78213 5.83878 -0.000313 2.8e-5 -0.000979 -P 2.92885 5.83878 8.78213 -0.000313 -0.000979 2.8e-5 -P 8.78213 2.92885 5.83878 2.8e-5 -0.000313 -0.000979 -P 5.83878 2.92885 8.78213 -0.000979 -0.000313 2.8e-5 -P 8.78213 5.83878 2.92885 2.8e-5 -0.000979 -0.000313 -P 5.83878 8.78213 2.92885 -0.000979 2.8e-5 -0.000313 -P 2.92807 2.92807 0.01144 -0.00037 -0.00037 0.000414 -P 2.92807 0.01144 2.92807 -0.00037 0.000414 -0.00037 -P 0.01144 2.92807 2.92807 0.000414 -0.00037 -0.00037 -P 2.92757 2.92757 5.84449 0.000228 0.000228 0.000802 -P 2.92757 5.84449 2.92757 0.000228 0.000802 0.000228 -P 5.84449 2.92757 2.92757 0.000802 0.000228 0.000228 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27467812 stress="0.24887 0.00192 0.00192 0.00192 0.24887 0.00192 0.00192 0.00192 0.24887" pbc="T T T" -In 10.29343 10.29343 10.29343 0.003224 0.003224 0.003224 -In 10.29417 7.27079 7.27079 -0.00082 8.4e-5 8.4e-5 -In 7.27079 10.29417 7.27079 8.4e-5 -0.00082 8.4e-5 -In 7.27079 7.27079 10.29417 8.4e-5 8.4e-5 -0.00082 -In 1.49761 10.25815 7.30624 -0.000594 -0.000124 0.000447 -In 1.49761 7.30624 10.25815 -0.000594 0.000447 -0.000124 -In 10.25815 1.49761 7.30624 -0.000124 -0.000594 0.000447 -In 10.25815 7.30624 1.49761 -0.000124 0.000447 -0.000594 -In 7.30624 1.49761 10.25815 0.000447 -0.000594 -0.000124 -In 7.30624 10.25815 1.49761 0.000447 -0.000124 -0.000594 -In 10.25814 10.25814 4.36075 -7.6e-5 -7.6e-5 -0.002767 -In 10.25814 4.36075 10.25814 -7.6e-5 -0.002767 -7.6e-5 -In 4.36075 10.25814 10.25814 -0.002767 -7.6e-5 -7.6e-5 -In 7.30594 7.30594 4.36029 -0.001924 -0.001924 -0.001142 -In 7.30594 4.36029 7.30594 -0.001924 -0.001142 -0.001924 -In 4.36029 7.30594 7.30594 -0.001142 -0.001924 -0.001924 -In 1.47928 1.47928 10.24118 0.000836 0.000836 -0.001128 -In 1.47928 10.24118 1.47928 0.000836 -0.001128 0.000836 -In 10.24118 1.47928 1.47928 -0.001128 0.000836 0.000836 -In 1.47979 7.32292 4.37718 0.001981 -0.001669 -0.000519 -In 1.47979 4.37718 7.32292 0.001981 -0.000519 -0.001669 -In 7.32292 1.47979 4.37718 -0.001669 0.001981 -0.000519 -In 4.37718 1.47979 7.32292 -0.000519 0.001981 -0.001669 -In 7.32292 4.37718 1.47979 -0.001669 -0.000519 0.001981 -In 4.37718 7.32292 1.47979 -0.000519 -0.001669 0.001981 -In 10.24188 4.37719 4.37719 -0.000468 -0.000618 -0.000618 -In 4.37719 10.24188 4.37719 -0.000618 -0.000468 -0.000618 -In 4.37719 4.37719 10.24188 -0.000618 -0.000618 -0.000468 -In 1.45971 1.45971 4.39547 0.003523 0.003523 0.00157 -In 1.45971 4.39547 1.45971 0.003523 0.00157 0.003523 -In 4.39547 1.45971 1.45971 0.00157 0.003523 0.003523 -In 4.39476 4.39476 4.39476 0.001137 0.001137 0.001137 -P 8.78231 8.78231 8.78231 -0.002061 -0.002061 -0.002061 -P 0.08249 8.78255 8.78255 0.005838 -0.002509 -0.002509 -P 8.78255 0.08249 8.78255 -0.002509 0.005838 -0.002509 -P 8.78255 8.78255 0.08249 -0.002509 -0.002509 0.005838 -P 8.78188 8.78188 5.77462 0.000814 0.000814 -0.000257 -P 8.78188 5.77462 8.78188 0.000814 -0.000257 0.000814 -P 5.77462 8.78188 8.78188 -0.000257 0.000814 0.000814 -P 0.03611 0.03611 0.03611 -0.001943 -0.001943 -0.001943 -P 0.00012 0.00012 5.85718 0.001988 0.001988 -0.001451 -P 0.00012 5.85718 0.00012 0.001988 -0.001451 0.001988 -P 5.85718 0.00012 0.00012 -0.001451 0.001988 0.001988 -P 0.03677 5.82045 5.82045 -0.003096 0.002453 0.002453 -P 5.82045 0.03677 5.82045 0.002453 -0.003096 0.002453 -P 5.82045 5.82045 0.03677 0.002453 0.002453 -0.003096 -P 5.85554 5.85554 5.85554 -0.001285 -0.001285 -0.001285 -P 2.92899 0.01808 8.78222 -0.001659 0.001266 0.001647 -P 2.92899 8.78222 0.01808 -0.001659 0.001647 0.001266 -P 0.01808 2.92899 8.78222 0.001266 -0.001659 0.001647 -P 0.01808 8.78222 2.92899 0.001266 0.001647 -0.001659 -P 8.78222 2.92899 0.01808 0.001647 -0.001659 0.001266 -P 8.78222 0.01808 2.92899 0.001647 0.001266 -0.001659 -P 2.92877 8.78214 5.83874 -0.000326 -0.000214 -0.002767 -P 2.92877 5.83874 8.78214 -0.000326 -0.002767 -0.000214 -P 8.78214 2.92877 5.83874 -0.000214 -0.000326 -0.002767 -P 5.83874 2.92877 8.78214 -0.002767 -0.000326 -0.000214 -P 8.78214 5.83874 2.92877 -0.000214 -0.002767 -0.000326 -P 5.83874 8.78214 2.92877 -0.002767 -0.000214 -0.000326 -P 2.928 2.928 0.01139 0.000847 0.000847 9.8e-5 -P 2.928 0.01139 2.928 0.000847 9.8e-5 0.000847 -P 0.01139 2.928 2.928 9.8e-5 0.000847 0.000847 -P 2.92755 2.92755 5.84489 0.000513 0.000513 -0.002258 -P 2.92755 5.84489 2.92755 0.000513 -0.002258 0.000513 -P 5.84489 2.92755 2.92755 -0.002258 0.000513 0.000513 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27466067 stress="0.2502 -0.00674 -0.00674 -0.00674 0.2502 -0.00674 -0.00674 -0.00674 0.2502" pbc="T T T" -In 10.2935 10.2935 10.2935 -0.001459 -0.001459 -0.001459 -In 10.29388 7.27095 7.27095 0.000107 0.000865 0.000865 -In 7.27095 10.29388 7.27095 0.000865 0.000107 0.000865 -In 7.27095 7.27095 10.29388 0.000865 0.000865 0.000107 -In 1.49773 10.25832 7.30605 -5.2e-5 -0.000149 0.000336 -In 1.49773 7.30605 10.25832 -5.2e-5 0.000336 -0.000149 -In 10.25832 1.49773 7.30605 -0.000149 -5.2e-5 0.000336 -In 10.25832 7.30605 1.49773 -0.000149 0.000336 -5.2e-5 -In 7.30605 1.49773 10.25832 0.000336 -5.2e-5 -0.000149 -In 7.30605 10.25832 1.49773 0.000336 -0.000149 -5.2e-5 -In 10.25825 10.25825 4.36027 0.000342 0.000342 -0.000432 -In 10.25825 4.36027 10.25825 0.000342 -0.000432 0.000342 -In 4.36027 10.25825 10.25825 -0.000432 0.000342 0.000342 -In 7.30572 7.30572 4.35989 -0.000106 -0.000106 -3.9e-5 -In 7.30572 4.35989 7.30572 -0.000106 -3.9e-5 -0.000106 -In 4.35989 7.30572 7.30572 -3.9e-5 -0.000106 -0.000106 -In 1.4793 1.4793 10.24117 0.000508 0.000508 0.001183 -In 1.4793 10.24117 1.4793 0.000508 0.001183 0.000508 -In 10.24117 1.4793 1.4793 0.001183 0.000508 0.000508 -In 1.47976 7.32277 4.37718 0.000571 -0.000933 -0.000594 -In 1.47976 4.37718 7.32277 0.000571 -0.000594 -0.000933 -In 7.32277 1.47976 4.37718 -0.000933 0.000571 -0.000594 -In 4.37718 1.47976 7.32277 -0.000594 0.000571 -0.000933 -In 7.32277 4.37718 1.47976 -0.000933 -0.000594 0.000571 -In 4.37718 7.32277 1.47976 -0.000594 -0.000933 0.000571 -In 10.24184 4.37718 4.37718 0.000679 7.0e-5 7.0e-5 -In 4.37718 10.24184 4.37718 7.0e-5 0.000679 7.0e-5 -In 4.37718 4.37718 10.24184 7.0e-5 7.0e-5 0.000679 -In 1.46001 1.46001 4.39557 0.001843 0.001843 -0.000306 -In 1.46001 4.39557 1.46001 0.001843 -0.000306 0.001843 -In 4.39557 1.46001 1.46001 -0.000306 0.001843 0.001843 -In 4.395 4.395 4.395 -0.000286 -0.000286 -0.000286 -P 8.78208 8.78208 8.78208 0.000718 0.000718 0.000718 -P 0.08345 8.78238 8.78238 -0.000499 -0.000827 -0.000827 -P 8.78238 0.08345 8.78238 -0.000827 -0.000499 -0.000827 -P 8.78238 8.78238 0.08345 -0.000827 -0.000827 -0.000499 -P 8.78193 8.78193 5.7741 4.7e-5 4.7e-5 -0.000569 -P 8.78193 5.7741 8.78193 4.7e-5 -0.000569 4.7e-5 -P 5.7741 8.78193 8.78193 -0.000569 4.7e-5 4.7e-5 -P 0.03601 0.03601 0.03601 -0.000274 -0.000274 -0.000274 -P 0.0003 0.0003 5.85705 0.000815 0.000815 -0.002404 -P 0.0003 5.85705 0.0003 0.000815 -0.002404 0.000815 -P 5.85705 0.0003 0.0003 -0.002404 0.000815 0.000815 -P 0.03645 5.82074 5.82074 -0.002007 0.000288 0.000288 -P 5.82074 0.03645 5.82074 0.000288 -0.002007 0.000288 -P 5.82074 5.82074 0.03645 0.000288 0.000288 -0.002007 -P 5.85563 5.85563 5.85563 -0.00118 -0.00118 -0.00118 -P 2.9288 0.0183 8.78234 -0.000136 0.000342 -0.000643 -P 2.9288 8.78234 0.0183 -0.000136 -0.000643 0.000342 -P 0.0183 2.9288 8.78234 0.000342 -0.000136 -0.000643 -P 0.0183 8.78234 2.9288 0.000342 -0.000643 -0.000136 -P 8.78234 2.9288 0.0183 -0.000643 -0.000136 0.000342 -P 8.78234 0.0183 2.9288 -0.000643 0.000342 -0.000136 -P 2.92868 8.78213 5.83845 -0.000202 -9.8e-5 -0.001215 -P 2.92868 5.83845 8.78213 -0.000202 -0.001215 -9.8e-5 -P 8.78213 2.92868 5.83845 -9.8e-5 -0.000202 -0.001215 -P 5.83845 2.92868 8.78213 -0.001215 -0.000202 -9.8e-5 -P 8.78213 5.83845 2.92868 -9.8e-5 -0.001215 -0.000202 -P 5.83845 8.78213 2.92868 -0.001215 -9.8e-5 -0.000202 -P 2.92803 2.92803 0.01137 0.000783 0.000783 0.001188 -P 2.92803 0.01137 2.92803 0.000783 0.001188 0.000783 -P 0.01137 2.92803 2.92803 0.001188 0.000783 0.000783 -P 2.92759 2.92759 5.8449 0.002081 0.002081 -0.002295 -P 2.92759 5.8449 2.92759 0.002081 -0.002295 0.002081 -P 5.8449 2.92759 2.92759 -0.002295 0.002081 0.002081 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27464922 stress="0.25116 -0.00852 -0.00852 -0.00852 0.25116 -0.00852 -0.00852 -0.00852 0.25116" pbc="T T T" -In 10.29352 10.29352 10.29352 -0.002472 -0.002472 -0.002472 -In 10.29381 7.27099 7.27099 0.000212 0.0011 0.0011 -In 7.27099 10.29381 7.27099 0.0011 0.000212 0.0011 -In 7.27099 7.27099 10.29381 0.0011 0.0011 0.000212 -In 1.49776 10.25836 7.30601 0.000113 -0.000101 0.000262 -In 1.49776 7.30601 10.25836 0.000113 0.000262 -0.000101 -In 10.25836 1.49776 7.30601 -0.000101 0.000113 0.000262 -In 10.25836 7.30601 1.49776 -0.000101 0.000262 0.000113 -In 7.30601 1.49776 10.25836 0.000262 0.000113 -0.000101 -In 7.30601 10.25836 1.49776 0.000262 -0.000101 0.000113 -In 10.25828 10.25828 4.36015 0.000477 0.000477 -4.3e-5 -In 10.25828 4.36015 10.25828 0.000477 -4.3e-5 0.000477 -In 4.36015 10.25828 10.25828 -4.3e-5 0.000477 0.000477 -In 7.30567 7.30567 4.3598 0.000272 0.000272 0.000115 -In 7.30567 4.3598 7.30567 0.000272 0.000115 0.000272 -In 4.3598 7.30567 7.30567 0.000115 0.000272 0.000272 -In 1.47931 1.47931 10.24116 0.000416 0.000416 0.001691 -In 1.47931 10.24116 1.47931 0.000416 0.001691 0.000416 -In 10.24116 1.47931 1.47931 0.001691 0.000416 0.000416 -In 1.47975 7.32274 4.37718 0.000226 -0.0008 -0.000612 -In 1.47975 4.37718 7.32274 0.000226 -0.000612 -0.0008 -In 7.32274 1.47975 4.37718 -0.0008 0.000226 -0.000612 -In 4.37718 1.47975 7.32274 -0.000612 0.000226 -0.0008 -In 7.32274 4.37718 1.47975 -0.0008 -0.000612 0.000226 -In 4.37718 7.32274 1.47975 -0.000612 -0.0008 0.000226 -In 10.24183 4.37718 4.37718 0.000925 0.000226 0.000226 -In 4.37718 10.24183 4.37718 0.000226 0.000925 0.000226 -In 4.37718 4.37718 10.24183 0.000226 0.000226 0.000925 -In 1.46008 1.46008 4.3956 0.001552 0.001552 -0.000687 -In 1.46008 4.3956 1.46008 0.001552 -0.000687 0.001552 -In 4.3956 1.46008 1.46008 -0.000687 0.001552 0.001552 -In 4.39506 4.39506 4.39506 -0.00051 -0.00051 -0.00051 -P 8.78203 8.78203 8.78203 0.00134 0.00134 0.00134 -P 0.08368 8.78234 8.78234 -0.00198 -0.000436 -0.000436 -P 8.78234 0.08368 8.78234 -0.000436 -0.00198 -0.000436 -P 8.78234 8.78234 0.08368 -0.000436 -0.000436 -0.00198 -P 8.78195 8.78195 5.77398 -0.00013 -0.00013 -0.000628 -P 8.78195 5.77398 8.78195 -0.00013 -0.000628 -0.00013 -P 5.77398 8.78195 8.78195 -0.000628 -0.00013 -0.00013 -P 0.03599 0.03599 0.03599 9.5e-5 9.5e-5 9.5e-5 -P 0.00035 0.00035 5.85702 0.000559 0.000559 -0.002614 -P 0.00035 5.85702 0.00035 0.000559 -0.002614 0.000559 -P 5.85702 0.00035 0.00035 -0.002614 0.000559 0.000559 -P 0.03637 5.82081 5.82081 -0.001748 -0.000219 -0.000219 -P 5.82081 0.03637 5.82081 -0.000219 -0.001748 -0.000219 -P 5.82081 5.82081 0.03637 -0.000219 -0.000219 -0.001748 -P 5.85565 5.85565 5.85565 -0.001183 -0.001183 -0.001183 -P 2.92875 0.01835 8.78237 0.000207 0.000121 -0.001161 -P 2.92875 8.78237 0.01835 0.000207 -0.001161 0.000121 -P 0.01835 2.92875 8.78237 0.000121 0.000207 -0.001161 -P 0.01835 8.78237 2.92875 0.000121 -0.001161 0.000207 -P 8.78237 2.92875 0.01835 -0.001161 0.000207 0.000121 -P 8.78237 0.01835 2.92875 -0.001161 0.000121 0.000207 -P 2.92866 8.78213 5.83838 -0.00017 -8.2e-5 -0.00086 -P 2.92866 5.83838 8.78213 -0.00017 -0.00086 -8.2e-5 -P 8.78213 2.92866 5.83838 -8.2e-5 -0.00017 -0.00086 -P 5.83838 2.92866 8.78213 -0.00086 -0.00017 -8.2e-5 -P 8.78213 5.83838 2.92866 -8.2e-5 -0.00086 -0.00017 -P 5.83838 8.78213 2.92866 -0.00086 -8.2e-5 -0.00017 -P 2.92804 2.92804 0.01136 0.00078 0.00078 0.001449 -P 2.92804 0.01136 2.92804 0.00078 0.001449 0.00078 -P 0.01136 2.92804 2.92804 0.001449 0.00078 0.00078 -P 2.9276 2.9276 5.84491 0.002433 0.002433 -0.002305 -P 2.9276 5.84491 2.9276 0.002433 -0.002305 0.002433 -P 5.84491 2.9276 2.9276 -0.002305 0.002433 0.002433 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.26510447 stress="0.09611 -0.18093 -0.18093 -0.18093 0.09611 -0.18093 -0.18093 -0.18093 0.09611" pbc="T T T" -In 10.30039 10.30039 10.30039 -0.018965 -0.018965 -0.018965 -In 10.30054 7.26018 7.26018 -0.02189 0.034865 0.034865 -In 7.26018 10.30054 7.26018 0.034865 -0.02189 0.034865 -In 7.26018 7.26018 10.30054 0.034865 0.034865 -0.02189 -In 1.50074 10.2575 7.30321 -0.017876 0.001134 0.014879 -In 1.50074 7.30321 10.2575 -0.017876 0.014879 0.001134 -In 10.2575 1.50074 7.30321 0.001134 -0.017876 0.014879 -In 10.2575 7.30321 1.50074 0.001134 0.014879 -0.017876 -In 7.30321 1.50074 10.2575 0.014879 -0.017876 0.001134 -In 7.30321 10.2575 1.50074 0.014879 0.001134 -0.017876 -In 10.25766 10.25766 4.36023 0.001109 0.001109 0.033476 -In 10.25766 4.36023 10.25766 0.001109 0.033476 0.001109 -In 4.36023 10.25766 10.25766 0.033476 0.001109 0.001109 -In 7.3031 7.3031 4.36023 0.012067 0.012067 0.035554 -In 7.3031 4.36023 7.3031 0.012067 0.035554 0.012067 -In 4.36023 7.3031 7.3031 0.035554 0.012067 0.012067 -In 1.48629 1.48629 10.2366 -0.026787 -0.026787 0.018416 -In 1.48629 10.2366 1.48629 -0.026787 0.018416 -0.026787 -In 10.2366 1.48629 1.48629 0.018416 -0.026787 -0.026787 -In 1.48644 7.32391 4.37375 -0.024186 -0.007266 0.031777 -In 1.48644 4.37375 7.32391 -0.024186 0.031777 -0.007266 -In 7.32391 1.48644 4.37375 -0.007266 -0.024186 0.031777 -In 4.37375 1.48644 7.32391 0.031777 -0.024186 -0.007266 -In 7.32391 4.37375 1.48644 -0.007266 0.031777 -0.024186 -In 4.37375 7.32391 1.48644 0.031777 -0.007266 -0.024186 -In 10.23756 4.37297 4.37297 0.028534 0.031325 0.031325 -In 4.37297 10.23756 4.37297 0.031325 0.028534 0.031325 -In 4.37297 4.37297 10.23756 0.031325 0.031325 0.028534 -In 1.46255 1.46255 4.39343 -0.015317 -0.015317 0.014742 -In 1.46255 4.39343 1.46255 -0.015317 0.014742 -0.015317 -In 4.39343 1.46255 1.46255 0.014742 -0.015317 -0.015317 -In 4.39261 4.39261 4.39261 0.008004 0.008004 0.008004 -P 8.78054 8.78054 8.78054 0.001916 0.001916 0.001916 -P 0.08101 8.78096 8.78096 -0.000548 -0.003422 -0.003422 -P 8.78096 0.08101 8.78096 -0.003422 -0.000548 -0.003422 -P 8.78096 8.78096 0.08101 -0.003422 -0.003422 -0.000548 -P 8.78087 8.78087 5.77404 -0.00465 -0.00465 0.026928 -P 8.78087 5.77404 8.78087 -0.00465 0.026928 -0.00465 -P 5.77404 8.78087 8.78087 0.026928 -0.00465 -0.00465 -P 0.0468 0.0468 0.0468 -0.033722 -0.033722 -0.033722 -P 0.0021 0.0021 5.85262 -0.000414 -0.000414 0.027171 -P 0.0021 5.85262 0.0021 -0.000414 0.027171 -0.000414 -P 5.85262 0.0021 0.0021 0.027171 -0.000414 -0.000414 -P 0.04711 5.80805 5.80805 -0.031925 0.053555 0.053555 -P 5.80805 0.04711 5.80805 0.053555 -0.031925 0.053555 -P 5.80805 5.80805 0.04711 0.053555 0.053555 -0.031925 -P 5.85231 5.85231 5.85231 0.006219 0.006219 0.006219 -P 2.93544 0.01739 8.78155 -0.053961 0.013678 -0.008244 -P 2.93544 8.78155 0.01739 -0.053961 -0.008244 0.013678 -P 0.01739 2.93544 8.78155 0.013678 -0.053961 -0.008244 -P 0.01739 8.78155 2.93544 0.013678 -0.008244 -0.053961 -P 8.78155 2.93544 0.01739 -0.008244 -0.053961 0.013678 -P 8.78155 0.01739 2.93544 -0.008244 0.013678 -0.053961 -P 2.93538 8.78035 5.83733 -0.053786 0.000625 0.01027 -P 2.93538 5.83733 8.78035 -0.053786 0.01027 0.000625 -P 8.78035 2.93538 5.83733 0.000625 -0.053786 0.01027 -P 5.83733 2.93538 8.78035 0.01027 -0.053786 0.000625 -P 8.78035 5.83733 2.93538 0.000625 0.01027 -0.053786 -P 5.83733 8.78035 2.93538 0.01027 0.000625 -0.053786 -P 2.93256 2.93256 0.01204 -0.036354 -0.036354 0.010083 -P 2.93256 0.01204 2.93256 -0.036354 0.010083 -0.036354 -P 0.01204 2.93256 2.93256 0.010083 -0.036354 -0.036354 -P 2.92755 2.92755 5.84436 0.003188 0.003188 -0.016412 -P 2.92755 5.84436 2.92755 0.003188 -0.016412 0.003188 -P 5.84436 2.92755 2.92755 -0.016412 0.003188 0.003188 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.26742186 stress="0.10576 0.06164 0.06164 0.06164 0.10576 0.06164 0.06164 0.06164 0.10576" pbc="T T T" -In 10.29932 10.29932 10.29932 -0.00372 -0.00372 -0.00372 -In 10.29953 7.26098 7.26098 -0.008848 0.031211 0.031211 -In 7.26098 10.29953 7.26098 0.031211 -0.008848 0.031211 -In 7.26098 7.26098 10.29953 0.031211 0.031211 -0.008848 -In 1.50078 10.25712 7.30337 -0.025262 0.009424 0.017264 -In 1.50078 7.30337 10.25712 -0.025262 0.017264 0.009424 -In 10.25712 1.50078 7.30337 0.009424 -0.025262 0.017264 -In 10.25712 7.30337 1.50078 0.009424 0.017264 -0.025262 -In 7.30337 1.50078 10.25712 0.017264 -0.025262 0.009424 -In 7.30337 10.25712 1.50078 0.017264 0.009424 -0.025262 -In 10.25735 10.25735 4.36289 0.008199 0.008199 -0.009265 -In 10.25735 4.36289 10.25735 0.008199 -0.009265 0.008199 -In 4.36289 10.25735 10.25735 -0.009265 0.008199 0.008199 -In 7.30322 7.30322 4.36289 0.014094 0.014094 -0.006444 -In 7.30322 4.36289 7.30322 0.014094 -0.006444 0.014094 -In 4.36289 7.30322 7.30322 -0.006444 0.014094 0.014094 -In 1.48585 1.48585 10.23604 -0.027739 -0.027739 0.037252 -In 1.48585 10.23604 1.48585 -0.027739 0.037252 -0.027739 -In 10.23604 1.48585 1.48585 0.037252 -0.027739 -0.027739 -In 1.48606 7.32418 4.37653 -0.025791 -0.01569 -0.014732 -In 1.48606 4.37653 7.32418 -0.025791 -0.014732 -0.01569 -In 7.32418 1.48606 4.37653 -0.01569 -0.025791 -0.014732 -In 4.37653 1.48606 7.32418 -0.014732 -0.025791 -0.01569 -In 7.32418 4.37653 1.48606 -0.01569 -0.014732 -0.025791 -In 4.37653 7.32418 1.48606 -0.014732 -0.01569 -0.025791 -In 10.23737 4.37545 4.37545 0.041754 -0.008043 -0.008043 -In 4.37545 10.23737 4.37545 -0.008043 0.041754 -0.008043 -In 4.37545 4.37545 10.23737 -0.008043 -0.008043 0.041754 -In 1.46226 1.46226 4.39456 -0.015085 -0.015085 -0.003104 -In 1.46226 4.39456 1.46226 -0.015085 -0.003104 -0.015085 -In 4.39456 1.46226 1.46226 -0.003104 -0.015085 -0.015085 -In 4.39343 4.39343 4.39343 -0.005935 -0.005935 -0.005935 -P 8.7805 8.7805 8.7805 0.003439 0.003439 0.003439 -P 0.08102 8.78109 8.78109 -0.000899 -0.007187 -0.007187 -P 8.78109 0.08102 8.78109 -0.007187 -0.000899 -0.007187 -P 8.78109 8.78109 0.08102 -0.007187 -0.007187 -0.000899 -P 8.78095 8.78095 5.77451 -0.008178 -0.008178 0.027268 -P 8.78095 5.77451 8.78095 -0.008178 0.027268 -0.008178 -P 5.77451 8.78095 8.78095 0.027268 -0.008178 -0.008178 -P 0.04663 0.04663 0.04663 -0.042823 -0.042823 -0.042823 -P 0.00233 0.00233 5.85275 -0.005249 -0.005249 0.034651 -P 0.00233 5.85275 0.00233 -0.005249 0.034651 -0.005249 -P 5.85275 0.00233 0.00233 0.034651 -0.005249 -0.005249 -P 0.04706 5.80863 5.80863 -0.042835 0.061793 0.061793 -P 5.80863 0.04706 5.80863 0.061793 -0.042835 0.061793 -P 5.80863 5.80863 0.04706 0.061793 0.061793 -0.042835 -P 5.85233 5.85233 5.85233 0.008145 0.008145 0.008145 -P 2.93242 0.01849 8.78153 -0.011485 -0.003943 -0.011577 -P 2.93242 8.78153 0.01849 -0.011485 -0.011577 -0.003943 -P 0.01849 2.93242 8.78153 -0.003943 -0.011485 -0.011577 -P 0.01849 8.78153 2.93242 -0.003943 -0.011577 -0.011485 -P 8.78153 2.93242 0.01849 -0.011577 -0.011485 -0.003943 -P 8.78153 0.01849 2.93242 -0.011577 -0.003943 -0.011485 -P 2.93234 8.7806 5.83658 -0.010592 -0.003404 0.029403 -P 2.93234 5.83658 8.7806 -0.010592 0.029403 -0.003404 -P 8.7806 2.93234 5.83658 -0.003404 -0.010592 0.029403 -P 5.83658 2.93234 8.7806 0.029403 -0.010592 -0.003404 -P 8.7806 5.83658 2.93234 -0.003404 0.029403 -0.010592 -P 5.83658 8.7806 2.93234 0.029403 -0.003404 -0.010592 -P 2.93025 2.93025 0.0138 -0.003194 -0.003194 -0.021189 -P 2.93025 0.0138 2.93025 -0.003194 -0.021189 -0.003194 -P 0.0138 2.93025 2.93025 -0.021189 -0.003194 -0.003194 -P 2.92715 2.92715 5.84238 0.012965 0.012965 0.018156 -P 2.92715 5.84238 2.92715 0.012965 0.018156 0.012965 -P 5.84238 2.92715 2.92715 0.018156 0.012965 0.012965 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27109714 stress="0.13315 0.06547 0.06547 0.06547 0.13315 0.06547 0.06547 0.06547 0.13315" pbc="T T T" -In 10.29886 10.29886 10.29886 -0.015218 -0.015218 -0.015218 -In 10.29882 7.2628 7.2628 -0.012597 0.02885 0.02885 -In 7.2628 10.29882 7.2628 0.02885 -0.012597 0.02885 -In 7.2628 7.2628 10.29882 0.02885 0.02885 -0.012597 -In 1.49947 10.25751 7.3043 -0.016303 0.001475 0.012719 -In 1.49947 7.3043 10.25751 -0.016303 0.012719 0.001475 -In 10.25751 1.49947 7.3043 0.001475 -0.016303 0.012719 -In 10.25751 7.3043 1.49947 0.001475 0.012719 -0.016303 -In 7.3043 1.49947 10.25751 0.012719 -0.016303 0.001475 -In 7.3043 10.25751 1.49947 0.012719 0.001475 -0.016303 -In 10.25769 10.25769 4.36308 0.001316 0.001316 -0.011606 -In 10.25769 4.36308 10.25769 0.001316 -0.011606 0.001316 -In 4.36308 10.25769 10.25769 -0.011606 0.001316 0.001316 -In 7.30399 7.30399 4.36323 0.008623 0.008623 -0.010216 -In 7.30399 4.36323 7.30399 0.008623 -0.010216 0.008623 -In 4.36323 7.30399 7.30399 -0.010216 0.008623 0.008623 -In 1.48431 1.48431 10.23783 -0.020841 -0.020841 0.018826 -In 1.48431 10.23783 1.48431 -0.020841 0.018826 -0.020841 -In 10.23783 1.48431 1.48431 0.018826 -0.020841 -0.020841 -In 1.48463 7.32343 4.37647 -0.01698 -0.007937 -0.008825 -In 1.48463 4.37647 7.32343 -0.01698 -0.008825 -0.007937 -In 7.32343 1.48463 4.37647 -0.007937 -0.01698 -0.008825 -In 4.37647 1.48463 7.32343 -0.008825 -0.01698 -0.007937 -In 7.32343 4.37647 1.48463 -0.007937 -0.008825 -0.01698 -In 4.37647 7.32343 1.48463 -0.008825 -0.007937 -0.01698 -In 10.23949 4.37567 4.37567 0.015969 -0.002545 -0.002545 -In 4.37567 10.23949 4.37567 -0.002545 0.015969 -0.002545 -In 4.37567 4.37567 10.23949 -0.002545 -0.002545 0.015969 -In 1.46141 1.46141 4.39468 -0.006647 -0.006647 0.000884 -In 1.46141 4.39468 1.46141 -0.006647 0.000884 -0.006647 -In 4.39468 1.46141 1.46141 0.000884 -0.006647 -0.006647 -In 4.39333 4.39333 4.39333 -9.7e-5 -9.7e-5 -9.7e-5 -P 8.78067 8.78067 8.78067 0.006292 0.006292 0.006292 -P 0.08097 8.78074 8.78074 -0.003142 0.00112 0.00112 -P 8.78074 0.08097 8.78074 0.00112 -0.003142 0.00112 -P 8.78074 8.78074 0.08097 0.00112 0.00112 -0.003142 -P 8.78055 8.78055 5.77605 0.002079 0.002079 0.013432 -P 8.78055 5.77605 8.78055 0.002079 0.013432 0.002079 -P 5.77605 8.78055 8.78055 0.013432 0.002079 0.002079 -P 0.04437 0.04437 0.04437 -0.030984 -0.030984 -0.030984 -P 0.00212 0.00212 5.85458 -0.006141 -0.006141 0.018707 -P 0.00212 5.85458 0.00212 -0.006141 0.018707 -0.006141 -P 5.85458 0.00212 0.00212 0.018707 -0.006141 -0.006141 -P 0.04482 5.81198 5.81198 -0.0324 0.038796 0.038796 -P 5.81198 0.04482 5.81198 0.038796 -0.0324 0.038796 -P 5.81198 5.81198 0.04482 0.038796 0.038796 -0.0324 -P 5.85276 5.85276 5.85276 0.005572 0.005572 0.005572 -P 2.93106 0.01856 8.78093 -0.003076 -0.004855 0.001671 -P 2.93106 8.78093 0.01856 -0.003076 0.001671 -0.004855 -P 0.01856 2.93106 8.78093 -0.004855 -0.003076 0.001671 -P 0.01856 8.78093 2.93106 -0.004855 0.001671 -0.003076 -P 8.78093 2.93106 0.01856 0.001671 -0.003076 -0.004855 -P 8.78093 0.01856 2.93106 0.001671 -0.004855 -0.003076 -P 2.93102 8.78049 5.83792 -0.002252 0.004741 0.012628 -P 2.93102 5.83792 8.78049 -0.002252 0.012628 0.004741 -P 8.78049 2.93102 5.83792 0.004741 -0.002252 0.012628 -P 5.83792 2.93102 8.78049 0.012628 -0.002252 0.004741 -P 8.78049 5.83792 2.93102 0.004741 0.012628 -0.002252 -P 5.83792 8.78049 2.93102 0.012628 0.004741 -0.002252 -P 2.9295 2.9295 0.01314 -0.001826 -0.001826 -0.011478 -P 2.9295 0.01314 2.9295 -0.001826 -0.011478 -0.001826 -P 0.01314 2.9295 2.9295 -0.011478 -0.001826 -0.001826 -P 2.92772 2.92772 5.84282 0.00315 0.00315 0.010179 -P 2.92772 5.84282 2.92772 0.00315 0.010179 0.00315 -P 5.84282 2.92772 2.92772 0.010179 0.00315 0.00315 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.2731729 stress="0.17349 0.07195 0.07195 0.07195 0.17349 0.07195 0.07195 0.07195 0.17349" pbc="T T T" -In 10.29816 10.29816 10.29816 -0.032976 -0.032976 -0.032976 -In 10.29774 7.26555 7.26555 -0.018338 0.025309 0.025309 -In 7.26555 10.29774 7.26555 0.025309 -0.018338 0.025309 -In 7.26555 7.26555 10.29774 0.025309 0.025309 -0.018338 -In 1.49751 10.25811 7.30572 -0.002698 -0.01058 0.005838 -In 1.49751 7.30572 10.25811 -0.002698 0.005838 -0.01058 -In 10.25811 1.49751 7.30572 -0.01058 -0.002698 0.005838 -In 10.25811 7.30572 1.49751 -0.01058 0.005838 -0.002698 -In 7.30572 1.49751 10.25811 0.005838 -0.002698 -0.01058 -In 7.30572 10.25811 1.49751 0.005838 -0.01058 -0.002698 -In 10.25822 10.25822 4.36338 -0.008976 -0.008976 -0.015117 -In 10.25822 4.36338 10.25822 -0.008976 -0.015117 -0.008976 -In 4.36338 10.25822 10.25822 -0.015117 -0.008976 -0.008976 -In 7.30514 7.30514 4.36374 0.000316 0.000316 -0.016003 -In 7.30514 4.36374 7.30514 0.000316 -0.016003 0.000316 -In 4.36374 7.30514 7.30514 -0.016003 0.000316 0.000316 -In 1.48197 1.48197 10.24054 -0.010244 -0.010244 -0.009127 -In 1.48197 10.24054 1.48197 -0.010244 -0.009127 -0.010244 -In 10.24054 1.48197 1.48197 -0.009127 -0.010244 -0.010244 -In 1.48247 7.3223 4.37638 -0.003778 0.00368 0.000164 -In 1.48247 4.37638 7.3223 -0.003778 0.000164 0.00368 -In 7.3223 1.48247 4.37638 0.00368 -0.003778 0.000164 -In 4.37638 1.48247 7.3223 0.000164 -0.003778 0.00368 -In 7.3223 4.37638 1.48247 0.00368 0.000164 -0.003778 -In 4.37638 7.3223 1.48247 0.000164 0.00368 -0.003778 -In 10.24268 4.37599 4.37599 -0.022633 0.005828 0.005828 -In 4.37599 10.24268 4.37599 0.005828 -0.022633 0.005828 -In 4.37599 4.37599 10.24268 0.005828 0.005828 -0.022633 -In 1.46011 1.46011 4.39487 0.006018 0.006018 0.006816 -In 1.46011 4.39487 1.46011 0.006018 0.006816 0.006018 -In 4.39487 1.46011 1.46011 0.006816 0.006018 0.006018 -In 4.39318 4.39318 4.39318 0.008712 0.008712 0.008712 -P 8.78093 8.78093 8.78093 0.010721 0.010721 0.010721 -P 0.08091 8.78023 8.78023 -0.006475 0.013733 0.013733 -P 8.78023 0.08091 8.78023 0.013733 -0.006475 0.013733 -P 8.78023 8.78023 0.08091 0.013733 0.013733 -0.006475 -P 8.77994 8.77994 5.77837 0.017482 0.017482 -0.007489 -P 8.77994 5.77837 8.77994 0.017482 -0.007489 0.017482 -P 5.77837 8.77994 8.77994 -0.007489 0.017482 0.017482 -P 0.04095 0.04095 0.04095 -0.012858 -0.012858 -0.012858 -P 0.00179 0.00179 5.85735 -0.007496 -0.007496 -0.005546 -P 0.00179 5.85735 0.00179 -0.007496 -0.005546 -0.007496 -P 5.85735 0.00179 0.00179 -0.005546 -0.007496 -0.007496 -P 0.04145 5.81704 5.81704 -0.016218 0.00372 0.00372 -P 5.81704 0.04145 5.81704 0.00372 -0.016218 0.00372 -P 5.81704 5.81704 0.04145 0.00372 0.00372 -0.016218 -P 5.8534 5.8534 5.8534 0.00171 0.00171 0.00171 -P 2.929 0.01867 8.78002 0.009617 -0.006122 0.021683 -P 2.929 8.78002 0.01867 0.009617 0.021683 -0.006122 -P 0.01867 2.929 8.78002 -0.006122 0.009617 0.021683 -P 0.01867 8.78002 2.929 -0.006122 0.021683 0.009617 -P 8.78002 2.929 0.01867 0.021683 0.009617 -0.006122 -P 8.78002 0.01867 2.929 0.021683 -0.006122 0.009617 -P 2.92903 8.78031 5.83994 0.010174 0.016878 -0.012463 -P 2.92903 5.83994 8.78031 0.010174 -0.012463 0.016878 -P 8.78031 2.92903 5.83994 0.016878 0.010174 -0.012463 -P 5.83994 2.92903 8.78031 -0.012463 0.010174 0.016878 -P 8.78031 5.83994 2.92903 0.016878 -0.012463 0.010174 -P 5.83994 8.78031 2.92903 -0.012463 0.016878 0.010174 -P 2.92837 2.92837 0.01215 0.000208 0.000208 0.003182 -P 2.92837 0.01215 2.92837 0.000208 0.003182 0.000208 -P 0.01215 2.92837 2.92837 0.003182 0.000208 0.000208 -P 2.92859 2.92859 5.84348 -0.011591 -0.011591 -0.001765 -P 2.92859 5.84348 2.92859 -0.011591 -0.001765 -0.011591 -P 5.84348 2.92859 2.92859 -0.001765 -0.011591 -0.011591 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27437662 stress="0.21045 -0.00632 -0.00632 -0.00632 0.21045 -0.00632 -0.00632 -0.00632 0.21045" pbc="T T T" -In 10.29575 10.29575 10.29575 -0.008447 -0.008447 -0.008447 -In 10.29621 7.268 7.268 -0.006417 0.009405 0.009405 -In 7.268 10.29621 7.268 0.009405 -0.006417 0.009405 -In 7.268 7.268 10.29621 0.009405 0.009405 -0.006417 -In 1.4968 10.25755 7.30649 0.003334 -0.001882 0.001604 -In 1.4968 7.30649 10.25755 0.003334 0.001604 -0.001882 -In 10.25755 1.4968 7.30649 -0.001882 0.003334 0.001604 -In 10.25755 7.30649 1.4968 -0.001882 0.001604 0.003334 -In 7.30649 1.4968 10.25755 0.001604 0.003334 -0.001882 -In 7.30649 10.25755 1.4968 0.001604 -0.001882 0.003334 -In 10.25775 10.25775 4.36243 -0.001506 -0.001506 -0.006089 -In 10.25775 4.36243 10.25775 -0.001506 -0.006089 -0.001506 -In 4.36243 10.25775 10.25775 -0.006089 -0.001506 -0.001506 -In 7.30547 7.30547 4.3628 0.001665 0.001665 -0.009575 -In 7.30547 4.3628 7.30547 0.001665 -0.009575 0.001665 -In 4.3628 7.30547 7.30547 -0.009575 0.001665 0.001665 -In 1.48065 1.48065 10.24065 -0.003447 -0.003447 -0.003161 -In 1.48065 10.24065 1.48065 -0.003447 -0.003161 -0.003447 -In 10.24065 1.48065 1.48065 -0.003161 -0.003447 -0.003447 -In 1.48163 7.32225 4.37637 -0.002647 0.005011 0.00354 -In 1.48163 4.37637 7.32225 -0.002647 0.00354 0.005011 -In 7.32225 1.48163 4.37637 0.005011 -0.002647 0.00354 -In 4.37637 1.48163 7.32225 0.00354 -0.002647 0.005011 -In 7.32225 4.37637 1.48163 0.005011 0.00354 -0.002647 -In 4.37637 7.32225 1.48163 0.00354 0.005011 -0.002647 -In 10.24201 4.37647 4.37647 -0.006291 0.002654 0.002654 -In 4.37647 10.24201 4.37647 0.002654 -0.006291 0.002654 -In 4.37647 4.37647 10.24201 0.002654 0.002654 -0.006291 -In 1.46017 1.46017 4.39538 0.000487 0.000487 0.001514 -In 1.46017 4.39538 1.46017 0.000487 0.001514 0.000487 -In 4.39538 1.46017 1.46017 0.001514 0.000487 0.000487 -In 4.39373 4.39373 4.39373 0.003657 0.003657 0.003657 -P 8.78172 8.78172 8.78172 0.003997 0.003997 0.003997 -P 0.08045 8.78102 8.78102 0.003125 0.008277 0.008277 -P 8.78102 0.08045 8.78102 0.008277 0.003125 0.008277 -P 8.78102 8.78102 0.08045 0.008277 0.008277 0.003125 -P 8.78096 8.78096 5.77848 0.007206 0.007206 -0.014933 -P 8.78096 5.77848 8.78096 0.007206 -0.014933 0.007206 -P 5.77848 8.78096 8.78096 -0.014933 0.007206 0.007206 -P 0.03917 0.03917 0.03917 -0.014452 -0.014452 -0.014452 -P 0.0012 0.0012 5.85772 -0.00564 -0.00564 -0.007371 -P 0.0012 5.85772 0.0012 -0.00564 -0.007371 -0.00564 -P 5.85772 0.0012 0.0012 -0.007371 -0.00564 -0.00564 -P 0.03945 5.81865 5.81865 -0.010511 0.001926 0.001926 -P 5.81865 0.03945 5.81865 0.001926 -0.010511 0.001926 -P 5.81865 5.81865 0.03945 0.001926 0.001926 -0.010511 -P 5.85369 5.85369 5.85369 0.004911 0.004911 0.004911 -P 2.9291 0.01829 8.78124 0.003237 -0.003691 0.008621 -P 2.9291 8.78124 0.01829 0.003237 0.008621 -0.003691 -P 0.01829 2.9291 8.78124 -0.003691 0.003237 0.008621 -P 0.01829 8.78124 2.9291 -0.003691 0.008621 0.003237 -P 8.78124 2.9291 0.01829 0.008621 0.003237 -0.003691 -P 8.78124 0.01829 2.9291 0.008621 -0.003691 0.003237 -P 2.92918 8.78141 5.83964 0.002057 0.004923 -0.007888 -P 2.92918 5.83964 8.78141 0.002057 -0.007888 0.004923 -P 8.78141 2.92918 5.83964 0.004923 0.002057 -0.007888 -P 5.83964 2.92918 8.78141 -0.007888 0.002057 0.004923 -P 8.78141 5.83964 2.92918 0.004923 -0.007888 0.002057 -P 5.83964 8.78141 2.92918 -0.007888 0.004923 0.002057 -P 2.92808 2.92808 0.0121 0.002034 0.002034 -0.001775 -P 2.92808 0.0121 2.92808 0.002034 -0.001775 0.002034 -P 0.0121 2.92808 2.92808 -0.001775 0.002034 0.002034 -P 2.92803 2.92803 5.84354 -0.004204 -0.004204 0.001671 -P 2.92803 5.84354 2.92803 -0.004204 0.001671 -0.004204 -P 5.84354 2.92803 2.92803 0.001671 -0.004204 -0.004204 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.27455992 stress="0.23521 -0.05991 -0.05991 -0.05991 0.23521 -0.05991 -0.05991 -0.05991 0.23521" pbc="T T T" -In 10.29415 10.29415 10.29415 0.007735 0.007735 0.007735 -In 10.2952 7.26962 7.26962 0.001395 -0.000953 -0.000953 -In 7.26962 10.2952 7.26962 -0.000953 0.001395 -0.000953 -In 7.26962 7.26962 10.2952 -0.000953 -0.000953 0.001395 -In 1.49633 10.25718 7.307 0.007263 0.003858 -0.001178 -In 1.49633 7.307 10.25718 0.007263 -0.001178 0.003858 -In 10.25718 1.49633 7.307 0.003858 0.007263 -0.001178 -In 10.25718 7.307 1.49633 0.003858 -0.001178 0.007263 -In 7.307 1.49633 10.25718 -0.001178 0.007263 0.003858 -In 7.307 10.25718 1.49633 -0.001178 0.003858 0.007263 -In 10.25744 10.25744 4.36181 0.003385 0.003385 -0.000216 -In 10.25744 4.36181 10.25744 0.003385 -0.000216 0.003385 -In 4.36181 10.25744 10.25744 -0.000216 0.003385 0.003385 -In 7.30569 7.30569 4.36218 0.002574 0.002574 -0.005421 -In 7.30569 4.36218 7.30569 0.002574 -0.005421 0.002574 -In 4.36218 7.30569 7.30569 -0.005421 0.002574 0.002574 -In 1.47978 1.47978 10.24073 0.000941 0.000941 0.00072 -In 1.47978 10.24073 1.47978 0.000941 0.00072 0.000941 -In 10.24073 1.47978 1.47978 0.00072 0.000941 0.000941 -In 1.48108 7.32221 4.37636 -0.00201 0.005946 0.005784 -In 1.48108 4.37636 7.32221 -0.00201 0.005784 0.005946 -In 7.32221 1.48108 4.37636 0.005946 -0.00201 0.005784 -In 4.37636 1.48108 7.32221 0.005784 -0.00201 0.005946 -In 7.32221 4.37636 1.48108 0.005946 0.005784 -0.00201 -In 4.37636 7.32221 1.48108 0.005784 0.005946 -0.00201 -In 10.24157 4.37679 4.37679 0.004424 0.000611 0.000611 -In 4.37679 10.24157 4.37679 0.000611 0.004424 0.000611 -In 4.37679 4.37679 10.24157 0.000611 0.000611 0.004424 -In 1.46021 1.46021 4.39572 -0.003157 -0.003157 -0.001898 -In 1.46021 4.39572 1.46021 -0.003157 -0.001898 -0.003157 -In 4.39572 1.46021 1.46021 -0.001898 -0.003157 -0.003157 -In 4.39409 4.39409 4.39409 0.000419 0.000419 0.000419 -P 8.78224 8.78224 8.78224 -0.000582 -0.000582 -0.000582 -P 0.08015 8.78154 8.78154 0.009529 0.004665 0.004665 -P 8.78154 0.08015 8.78154 0.004665 0.009529 0.004665 -P 8.78154 8.78154 0.08015 0.004665 0.004665 0.009529 -P 8.78163 8.78163 5.77856 0.000393 0.000393 -0.019818 -P 8.78163 5.77856 8.78163 0.000393 -0.019818 0.000393 -P 5.77856 8.78163 8.78163 -0.019818 0.000393 0.000393 -P 0.03798 0.03798 0.03798 -0.015541 -0.015541 -0.015541 -P 0.0008 0.0008 5.85796 -0.004394 -0.004394 -0.0086 -P 0.0008 5.85796 0.0008 -0.004394 -0.0086 -0.004394 -P 5.85796 0.0008 0.0008 -0.0086 -0.004394 -0.004394 -P 0.03812 5.81972 5.81972 -0.006751 0.000778 0.000778 -P 5.81972 0.03812 5.81972 0.000778 -0.006751 0.000778 -P 5.81972 5.81972 0.03812 0.000778 0.000778 -0.006751 -P 5.85388 5.85388 5.85388 0.007073 0.007073 0.007073 -P 2.92916 0.01803 8.78204 -0.000968 -0.00198 -6.2e-5 -P 2.92916 8.78204 0.01803 -0.000968 -6.2e-5 -0.00198 -P 0.01803 2.92916 8.78204 -0.00198 -0.000968 -6.2e-5 -P 0.01803 8.78204 2.92916 -0.00198 -6.2e-5 -0.000968 -P 8.78204 2.92916 0.01803 -6.2e-5 -0.000968 -0.00198 -P 8.78204 0.01803 2.92916 -6.2e-5 -0.00198 -0.000968 -P 2.92928 8.78213 5.83944 -0.003345 -0.002981 -0.004853 -P 2.92928 5.83944 8.78213 -0.003345 -0.004853 -0.002981 -P 8.78213 2.92928 5.83944 -0.002981 -0.003345 -0.004853 -P 5.83944 2.92928 8.78213 -0.004853 -0.003345 -0.002981 -P 8.78213 5.83944 2.92928 -0.002981 -0.004853 -0.003345 -P 5.83944 8.78213 2.92928 -0.004853 -0.002981 -0.003345 -P 2.92788 2.92788 0.01207 0.003245 0.003245 -0.005044 -P 2.92788 0.01207 2.92788 0.003245 -0.005044 0.003245 -P 0.01207 2.92788 2.92788 -0.005044 0.003245 0.003245 -P 2.92767 2.92767 5.84358 0.000745 0.000745 0.003963 -P 2.92767 5.84358 2.92767 0.000745 0.003963 0.000745 -P 5.84358 2.92767 2.92767 0.003963 0.000745 0.000745 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.2747141 stress="0.24071 -0.00174 -0.00174 -0.00174 0.24071 -0.00174 -0.00174 -0.00174 0.24071" pbc="T T T" -In 10.29427 10.29427 10.29427 -0.002139 -0.002139 -0.002139 -In 10.29501 7.27002 7.27002 -0.002272 0.00096 0.00096 -In 7.27002 10.29501 7.27002 0.00096 -0.002272 0.00096 -In 7.27002 7.27002 10.29501 0.00096 0.00096 -0.002272 -In 1.49675 10.25737 7.30706 0.003847 0.003695 -0.004352 -In 1.49675 7.30706 10.25737 0.003847 -0.004352 0.003695 -In 10.25737 1.49675 7.30706 0.003695 0.003847 -0.004352 -In 10.25737 7.30706 1.49675 0.003695 -0.004352 0.003847 -In 7.30706 1.49675 10.25737 -0.004352 0.003847 0.003695 -In 7.30706 10.25737 1.49675 -0.004352 0.003695 0.003847 -In 10.25761 10.25761 4.36161 0.002477 0.002477 -0.002653 -In 10.25761 4.36161 10.25761 0.002477 -0.002653 0.002477 -In 4.36161 10.25761 10.25761 -0.002653 0.002477 0.002477 -In 7.30595 7.30595 4.36158 -0.000582 -0.000582 -0.004272 -In 7.30595 4.36158 7.30595 -0.000582 -0.004272 -0.000582 -In 4.36158 7.30595 7.30595 -0.004272 -0.000582 -0.000582 -In 1.47959 1.47959 10.2408 3.0e-6 3.0e-6 0.001636 -In 1.47959 10.2408 1.47959 3.0e-6 0.001636 3.0e-6 -In 10.2408 1.47959 1.47959 0.001636 3.0e-6 3.0e-6 -In 1.48076 7.32266 4.3768 -0.003206 0.000585 0.001144 -In 1.48076 4.3768 7.32266 -0.003206 0.001144 0.000585 -In 7.32266 1.48076 4.3768 0.000585 -0.003206 0.001144 -In 4.3768 1.48076 7.32266 0.001144 -0.003206 0.000585 -In 7.32266 4.3768 1.48076 0.000585 0.001144 -0.003206 -In 4.3768 7.32266 1.48076 0.001144 0.000585 -0.003206 -In 10.24178 4.37692 4.37692 0.000754 0.000658 0.000658 -In 4.37692 10.24178 4.37692 0.000658 0.000754 0.000658 -In 4.37692 4.37692 10.24178 0.000658 0.000658 0.000754 -In 1.45998 1.45998 4.39567 -0.000782 -0.000782 -0.001213 -In 1.45998 4.39567 1.45998 -0.000782 -0.001213 -0.000782 -In 4.39567 1.45998 1.45998 -0.001213 -0.000782 -0.000782 -In 4.39422 4.39422 4.39422 0.001724 0.001724 0.001724 -P 8.78235 8.78235 8.78235 -0.000794 -0.000794 -0.000794 -P 0.08079 8.78205 8.78205 0.007599 0.001373 0.001373 -P 8.78205 0.08079 8.78205 0.001373 0.007599 0.001373 -P 8.78205 8.78205 0.08079 0.001373 0.001373 0.007599 -P 8.78186 8.78186 5.77707 -0.000783 -0.000783 -0.010103 -P 8.78186 5.77707 8.78186 -0.000783 -0.010103 -0.000783 -P 5.77707 8.78186 8.78186 -0.010103 -0.000783 -0.000783 -P 0.03645 0.03645 0.03645 0.000716 0.000716 0.000716 -P 0.00035 0.00035 5.85737 -0.000333 -0.000333 -0.000751 -P 0.00035 5.85737 0.00035 -0.000333 -0.000751 -0.000333 -P 5.85737 0.00035 0.00035 -0.000751 -0.000333 -0.000333 -P 0.03722 5.82009 5.82009 8.0e-5 0.000181 0.000181 -P 5.82009 0.03722 5.82009 0.000181 8.0e-5 0.000181 -P 5.82009 5.82009 0.03722 0.000181 0.000181 8.0e-5 -P 5.85448 5.85448 5.85448 0.004208 0.004208 0.004208 -P 2.92911 0.01781 8.78227 -0.00057 0.001648 -0.001234 -P 2.92911 8.78227 0.01781 -0.00057 -0.001234 0.001648 -P 0.01781 2.92911 8.78227 0.001648 -0.00057 -0.001234 -P 0.01781 8.78227 2.92911 0.001648 -0.001234 -0.00057 -P 8.78227 2.92911 0.01781 -0.001234 -0.00057 0.001648 -P 8.78227 0.01781 2.92911 -0.001234 0.001648 -0.00057 -P 2.92905 8.78211 5.83901 -0.001186 -0.000668 -0.00072 -P 2.92905 5.83901 8.78211 -0.001186 -0.00072 -0.000668 -P 8.78211 2.92905 5.83901 -0.000668 -0.001186 -0.00072 -P 5.83901 2.92905 8.78211 -0.00072 -0.001186 -0.000668 -P 8.78211 5.83901 2.92905 -0.000668 -0.00072 -0.001186 -P 5.83901 8.78211 2.92905 -0.00072 -0.000668 -0.001186 -P 2.92808 2.92808 0.01168 -0.000199 -0.000199 -0.00098 -P 2.92808 0.01168 2.92808 -0.000199 -0.00098 -0.000199 -P 0.01168 2.92808 2.92808 -0.00098 -0.000199 -0.000199 -P 2.92762 2.92762 5.8439 0.000163 0.000163 0.00422 -P 2.92762 5.8439 2.92762 0.000163 0.00422 0.000163 -P 5.8439 2.92762 2.92762 0.00422 0.000163 0.000163 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.2747033 stress="0.24357 0.02054 0.02054 0.02054 0.24357 0.02054 0.02054 0.02054 0.24357" pbc="T T T" -In 10.29433 10.29433 10.29433 -0.006215 -0.006215 -0.006215 -In 10.29493 7.27019 7.27019 -0.004151 0.002297 0.002297 -In 7.27019 10.29493 7.27019 0.002297 -0.004151 0.002297 -In 7.27019 7.27019 10.29493 0.002297 0.002297 -0.004151 -In 1.49694 10.25746 7.30709 0.002743 0.003701 -0.00563 -In 1.49694 7.30709 10.25746 0.002743 -0.00563 0.003701 -In 10.25746 1.49694 7.30709 0.003701 0.002743 -0.00563 -In 10.25746 7.30709 1.49694 0.003701 -0.00563 0.002743 -In 7.30709 1.49694 10.25746 -0.00563 0.002743 0.003701 -In 7.30709 10.25746 1.49694 -0.00563 0.003701 0.002743 -In 10.25769 10.25769 4.36152 0.002243 0.002243 -0.004202 -In 10.25769 4.36152 10.25769 0.002243 -0.004202 0.002243 -In 4.36152 10.25769 10.25769 -0.004202 0.002243 0.002243 -In 7.30606 7.30606 4.36131 -0.001735 -0.001735 -0.004361 -In 7.30606 4.36131 7.30606 -0.001735 -0.004361 -0.001735 -In 4.36131 7.30606 7.30606 -0.004361 -0.001735 -0.001735 -In 1.47951 1.47951 10.24084 -0.000795 -0.000795 0.001934 -In 1.47951 10.24084 1.47951 -0.000795 0.001934 -0.000795 -In 10.24084 1.47951 1.47951 0.001934 -0.000795 -0.000795 -In 1.48062 7.32286 4.377 -0.004162 -0.001253 -0.000436 -In 1.48062 4.377 7.32286 -0.004162 -0.000436 -0.001253 -In 7.32286 1.48062 4.377 -0.001253 -0.004162 -0.000436 -In 4.377 1.48062 7.32286 -0.000436 -0.004162 -0.001253 -In 7.32286 4.377 1.48062 -0.001253 -0.000436 -0.004162 -In 4.377 7.32286 1.48062 -0.000436 -0.001253 -0.004162 -In 10.24187 4.37699 4.37699 -0.000706 0.000773 0.000773 -In 4.37699 10.24187 4.37699 0.000773 -0.000706 0.000773 -In 4.37699 4.37699 10.24187 0.000773 0.000773 -0.000706 -In 1.45988 1.45988 4.39565 -0.000214 -0.000214 -0.00099 -In 1.45988 4.39565 1.45988 -0.000214 -0.00099 -0.000214 -In 4.39565 1.45988 1.45988 -0.00099 -0.000214 -0.000214 -In 4.39429 4.39429 4.39429 0.002542 0.002542 0.002542 -P 8.7824 8.7824 8.7824 -0.000975 -0.000975 -0.000975 -P 0.08108 8.78227 8.78227 0.006684 -0.000109 -0.000109 -P 8.78227 0.08108 8.78227 -0.000109 0.006684 -0.000109 -P 8.78227 8.78227 0.08108 -0.000109 -0.000109 0.006684 -P 8.78196 8.78196 5.7764 -0.001382 -0.001382 -0.005863 -P 8.78196 5.7764 8.78196 -0.001382 -0.005863 -0.001382 -P 5.7764 8.78196 8.78196 -0.005863 -0.001382 -0.001382 -P 0.03577 0.03577 0.03577 0.007876 0.007876 0.007876 -P 0.00015 0.00015 5.85711 0.001443 0.001443 0.002594 -P 0.00015 5.85711 0.00015 0.001443 0.002594 0.001443 -P 5.85711 0.00015 0.00015 0.002594 0.001443 0.001443 -P 0.03682 5.82025 5.82025 0.003011 -0.000104 -0.000104 -P 5.82025 0.03682 5.82025 -0.000104 0.003011 -0.000104 -P 5.82025 5.82025 0.03682 -0.000104 -0.000104 0.003011 -P 5.85474 5.85474 5.85474 0.002884 0.002884 0.002884 -P 2.92908 0.01771 8.78238 -0.000429 0.003192 -0.001826 -P 2.92908 8.78238 0.01771 -0.000429 -0.001826 0.003192 -P 0.01771 2.92908 8.78238 0.003192 -0.000429 -0.001826 -P 0.01771 8.78238 2.92908 0.003192 -0.001826 -0.000429 -P 8.78238 2.92908 0.01771 -0.001826 -0.000429 0.003192 -P 8.78238 0.01771 2.92908 -0.001826 0.003192 -0.000429 -P 2.92895 8.78211 5.83882 -0.000347 0.000287 0.001075 -P 2.92895 5.83882 8.78211 -0.000347 0.001075 0.000287 -P 8.78211 2.92895 5.83882 0.000287 -0.000347 0.001075 -P 5.83882 2.92895 8.78211 0.001075 -0.000347 0.000287 -P 8.78211 5.83882 2.92895 0.000287 0.001075 -0.000347 -P 5.83882 8.78211 2.92895 0.001075 0.000287 -0.000347 -P 2.92816 2.92816 0.0115 -0.001781 -0.001781 0.00076 -P 2.92816 0.0115 2.92816 -0.001781 0.00076 -0.001781 -P 0.0115 2.92816 2.92816 0.00076 -0.001781 -0.001781 -P 2.9276 2.9276 5.84404 -0.00011 -0.00011 0.00429 -P 2.9276 5.84404 2.9276 -0.00011 0.00429 -0.00011 -P 5.84404 2.9276 2.9276 0.00429 -0.00011 -0.00011 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.12873634 stress="-0.92335 1.05173 -0.81918 1.05173 -0.92335 -0.81918 -0.81918 -0.81918 3.43028" pbc="T T T" -In 0.0761 8.79208 8.70727 -0.013939 0.017552 -0.000777 -In 8.79208 0.0761 8.70727 0.017552 -0.013939 -0.000777 -In 8.78064 8.78064 0.48151 -0.001941 -0.001941 0.119207 -In 8.78064 8.78064 5.85595 0.007372 0.007372 0.068378 -In 8.76919 5.77766 8.70727 -0.00445 0.038249 0.020748 -In 5.77766 8.76919 8.70727 0.038249 -0.00445 0.020748 -In 0.06182 0.06182 0.05306 0.000103 0.000103 -0.001811 -In 0.01188 0.01188 5.82429 0.012459 0.012459 0.06401 -In 11.67905 5.88222 11.6709 0.009251 -0.006686 0.058499 -In 5.88222 11.67905 11.6709 -0.006686 0.009251 0.058499 -In 11.70252 5.85875 5.82257 0.021167 0.036617 0.038508 -In 5.85875 11.70252 5.82257 0.036617 0.021167 0.038508 -In 5.79193 5.79193 0.05306 0.035914 0.035914 -0.009256 -In 5.84188 5.84188 5.82429 -0.014295 -0.014295 0.043119 -In 2.92772 0.00166 8.76695 0.011224 0.006952 0.025323 -In 2.93178 8.78554 11.70548 -0.050772 -0.027572 0.060572 -In 0.00166 2.92772 8.76695 0.006952 0.011224 0.025323 -In 0.05783 8.80205 3.01537 -0.097136 0.091098 -0.307502 -In 8.78554 2.93178 11.70548 -0.027572 -0.050772 0.060572 -In 8.80205 0.05783 3.01537 0.091098 -0.097136 -0.307502 -In 2.96527 8.77993 5.80565 -0.377191 0.013182 -0.072524 -In 2.91999 5.85341 8.77044 -0.037 -0.001743 -0.009518 -In 8.77993 2.96527 5.80565 0.013182 -0.377191 -0.072524 -In 5.85341 2.91999 8.77044 -0.001743 -0.037 -0.009518 -In 8.75923 5.79593 3.01537 -0.093063 0.136142 -0.338199 -In 5.79593 8.75923 3.01537 0.136142 -0.093063 -0.338199 -In 2.94837 2.94837 11.69689 -0.228748 -0.228748 0.273234 -In 2.94297 0.01 2.93413 -0.056165 0.088767 -0.225016 -In 0.01 2.94297 2.93413 0.088767 -0.056165 -0.225016 -In 2.9323 2.9323 5.8492 -0.044653 -0.044653 0.091365 -In 2.92467 5.84922 2.91129 -0.123612 -0.107927 -0.001392 -In 5.84922 2.92467 2.91129 -0.107927 -0.123612 -0.001392 -P 8.78064 8.78064 9.81145 0.003852 0.003852 -0.043733 -P 10.46206 10.46206 10.0583 -0.025388 -0.025388 -0.018463 -P 10.2553 7.30597 7.30301 -0.012586 -0.002729 -0.009047 -P 7.30597 10.2553 7.30301 -0.002729 -0.012586 -0.009047 -P 7.09922 7.09922 10.0583 0.014987 0.014987 -0.013149 -P 1.52038 10.25983 7.2413 -0.017965 -0.006708 0.005544 -P 1.46457 7.33214 10.23682 0.021842 -0.008767 -0.012683 -P 10.25983 1.52038 7.2413 -0.006708 -0.017965 0.005544 -P 10.32259 7.23868 1.64066 -0.030654 0.018681 -0.088375 -P 7.33214 1.46457 10.23682 -0.008767 0.021842 -0.012683 -P 7.23868 10.32259 1.64066 0.018681 -0.030654 -0.088375 -P 10.24406 10.24406 4.38559 0.025571 0.025571 0.242154 -P 10.22914 4.38919 10.23682 0.054478 0.005702 -0.067777 -P 4.38919 10.22914 10.23682 0.005702 0.054478 -0.067777 -P 7.31721 7.31721 4.38559 -0.030948 -0.030948 0.253232 -P 7.30144 4.33338 7.2413 -0.174385 0.195176 0.178911 -P 4.33338 7.30144 7.2413 0.195176 -0.174385 0.178911 -P 1.49125 1.49125 10.23655 -0.037467 -0.037467 -0.021593 -P 1.47824 10.24042 1.48664 -0.010742 0.013538 -0.026434 -P 10.24042 1.47824 1.48664 0.013538 -0.010742 -0.026434 -P 1.47958 7.31182 4.37094 0.212453 -0.154802 0.298789 -P 1.45714 4.39662 7.30115 0.003785 -0.004072 -0.014901 -P 7.31182 1.47958 4.37094 -0.154802 0.212453 0.298789 -P 4.39662 1.45714 7.30115 -0.004072 0.003785 -0.014901 -P 7.32086 4.37552 1.48664 0.060268 0.098645 -0.10737 -P 4.37552 7.32086 1.48664 0.098645 0.060268 -0.10737 -P 10.24946 4.37417 4.37094 0.23466 0.016063 0.225787 -P 4.37417 10.24946 4.37094 0.016063 0.23466 0.225787 -P 4.36251 4.36251 10.23655 0.230763 0.230763 -0.213882 -P 1.47761 1.47761 4.37119 -0.002254 -0.002254 0.048336 -P 1.44215 4.41161 1.43963 0.077339 -0.063461 -0.041262 -P 4.41161 1.44215 1.43963 -0.063461 0.077339 -0.041262 -P 4.37614 4.37614 4.37119 0.055971 0.055971 -0.060952 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21875066 stress="-1.13117 2.11844 0.00335 2.11844 -1.13117 0.00335 0.00335 0.00335 3.14843" pbc="T T T" -In 0.07096 8.79114 8.71535 0.003954 -0.002596 0.002962 -In 8.79114 0.07096 8.71535 -0.002596 0.003954 0.002962 -In 8.78254 8.78254 0.47661 0.000191 0.000191 3.4e-5 -In 8.78168 8.78168 5.87372 -0.001744 -0.001744 -0.002348 -In 8.77284 5.78494 8.71612 -0.001376 -0.002371 0.00308 -In 5.78494 8.77284 8.71612 -0.002371 -0.001376 0.00308 -In 0.05578 0.05578 0.04124 0.00208 0.00208 0.014507 -In 0.02207 0.02207 5.84104 0.003964 0.003964 0.003967 -In 11.68768 5.87481 11.66674 0.003022 -0.001635 0.005709 -In 5.87481 11.68768 11.66674 -0.001635 0.003022 0.005709 -In 11.70503 5.86186 5.84075 0.002648 -0.001774 -0.00096 -In 5.86186 11.70503 5.84075 -0.001774 0.002648 -0.00096 -In 5.80054 5.80054 0.04083 -0.000791 -0.000791 0.012333 -In 5.83176 5.83176 5.83975 0.000499 0.000499 0.007135 -In 2.93228 0.0039 8.76977 0.003227 -0.001875 -0.006876 -In 2.92752 8.78316 -0.00372 0.00054 -0.001889 0.008179 -In 0.0039 2.93228 8.76977 -0.001875 0.003227 -0.006876 -In 0.04887 8.80683 2.99242 -0.005215 -0.003117 0.000946 -In 8.78316 2.92752 -0.00372 -0.001889 0.00054 0.008179 -In 8.80683 0.04887 2.99242 -0.003117 -0.005215 0.000946 -In 2.93265 8.78265 5.80967 -0.004023 -0.000637 -0.002535 -In 2.9187 5.85163 8.77106 0.005359 0.004326 -0.009359 -In 8.78265 2.93265 5.80967 -0.000637 -0.004023 -0.002535 -In 5.85163 2.9187 8.77106 0.004326 0.005359 -0.009359 -In 8.7564 5.80857 2.99035 0.00088 0.006095 0.004104 -In 5.80857 8.7564 2.99035 0.006095 0.00088 0.004104 -In 2.9296 2.9296 -0.01178 -0.001362 -0.001362 -0.011292 -In 2.94007 0.01912 2.90995 0.000962 -0.003577 -0.005335 -In 0.01912 2.94007 2.90995 -0.003577 0.000962 -0.005335 -In 2.92913 2.92913 5.85515 -0.001864 -0.001864 -0.005275 -In 2.91525 5.8381 2.90743 -0.000978 0.004967 -0.001845 -In 5.8381 2.91525 2.90743 0.004967 -0.000978 -0.001845 -P 8.78258 8.78258 9.80313 0.001119 0.001119 -0.016739 -P 10.45457 10.45457 10.06134 0.002312 0.002312 0.008331 -P 10.25612 7.30766 7.31267 0.000491 -0.002663 -0.003389 -P 7.30766 10.25612 7.31267 -0.002663 0.000491 -0.003389 -P 7.11065 7.11065 10.06287 -0.001382 -0.001382 0.008491 -P 1.51303 10.26255 7.25809 0.000232 0.001762 -0.002659 -P 1.46596 7.33 10.23413 0.007886 -0.004105 0.004863 -P 10.26255 1.51303 7.25809 0.001762 0.000232 -0.002659 -P 10.32427 7.24053 1.61703 -0.00313 0.001688 -0.001602 -P 7.33 1.46596 10.23413 -0.004105 0.007886 0.004863 -P 7.24053 10.32427 1.61703 0.001688 -0.00313 -0.001602 -P 10.25009 10.25009 4.41464 0.002852 0.002852 0.006564 -P 10.23515 4.38807 10.23248 0.000152 -0.004357 0.005927 -P 4.38807 10.23515 10.23248 -0.004357 0.000152 0.005927 -P 7.3126 7.3126 4.41517 -0.002559 -0.002559 0.00398 -P 7.29806 4.34369 7.26091 0.004181 -0.002128 -0.007366 -P 4.34369 7.29806 7.26091 -0.002128 0.004181 -0.007366 -P 1.48126 1.48126 10.22857 -0.007757 -0.007757 -0.006478 -P 1.47523 10.24418 1.47386 -0.001042 -0.00418 0.001912 -P 10.24418 1.47523 1.47386 -0.00418 -0.001042 0.001912 -P 1.48608 7.29818 4.3875 -0.006003 -0.001898 -0.002661 -P 1.46049 4.39379 7.30596 0.000787 0.003528 -0.002453 -P 7.29818 1.48608 4.3875 -0.001898 -0.006003 -0.002661 -P 4.39379 1.46049 7.30596 0.003528 0.000787 -0.002453 -P 7.32055 4.3803 1.47201 0.003441 0.004596 0.003134 -P 4.3803 7.32055 1.47201 0.004596 0.003441 0.003134 -P 10.26846 4.3755 4.38602 -0.002033 -0.001409 -0.001354 -P 4.3755 10.26846 4.38602 -0.001409 -0.002033 -0.001354 -P 4.37624 4.37624 10.22606 0.00338 0.00338 5.2e-5 -P 1.47848 1.47848 4.36994 -0.004402 -0.004402 -0.008624 -P 1.45222 4.40332 1.42539 0.00218 -0.00276 -5.2e-5 -P 4.40332 1.45222 1.42539 -0.00276 0.00218 -5.2e-5 -P 4.37723 4.37723 4.36544 0.005332 0.005332 0.000626 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21904091 stress="-1.13879 2.14988 0.04058 2.14988 -1.13879 0.04058 0.04058 0.04058 3.10347" pbc="T T T" -In 0.07159 8.79103 8.71611 -0.002347 -0.005379 0.005695 -In 8.79103 0.07159 8.71611 -0.005379 -0.002347 0.005695 -In 8.78279 8.78279 0.47565 -0.000611 -0.000611 -0.008618 -In 8.78161 8.78161 5.87341 -0.00135 -0.00135 0.003319 -In 8.77255 5.78437 8.71643 0.004458 0.002714 0.00853 -In 5.78437 8.77255 8.71643 0.002714 0.004458 0.00853 -In 0.0558 0.0558 0.04131 0.000654 0.000654 0.022045 -In 0.02278 0.02278 5.84197 0.003873 0.003873 -0.000222 -In 11.68861 5.87433 11.66631 -0.001022 -0.001334 0.009718 -In 5.87433 11.68861 11.66631 -0.001334 -0.001022 0.009718 -In 11.70482 5.86129 5.84085 0.005428 0.001123 0.000221 -In 5.86129 11.70482 5.84085 0.001123 0.005428 0.000221 -In 5.80036 5.80036 0.04128 0.001912 0.001912 0.012561 -In 5.8316 5.8316 5.84142 -0.001346 -0.001346 0.000832 -In 2.9329 0.00394 8.76946 -0.000559 -0.00357 -0.005765 -In 2.92739 8.78249 -0.00328 0.002352 0.004362 0.00665 -In 0.00394 2.9329 8.76946 -0.00357 -0.000559 -0.005765 -In 0.04807 8.80663 2.99211 -0.004208 0.002256 0.005973 -In 8.78249 2.92739 -0.00328 0.004362 0.002352 0.00665 -In 8.80663 0.04807 2.99211 0.002256 -0.004208 0.005973 -In 2.93166 8.78237 5.80976 -8.1e-5 0.008842 -0.00827 -In 2.91928 5.85198 8.77055 0.006453 0.00364 -0.006916 -In 8.78237 2.93166 5.80976 0.008842 -8.1e-5 -0.00827 -In 5.85198 2.91928 8.77055 0.00364 0.006453 -0.006916 -In 8.75666 5.80898 2.99044 -0.000974 0.007703 0.008128 -In 5.80898 8.75666 2.99044 0.007703 -0.000974 0.008128 -In 2.92896 2.92896 -0.01355 0.000594 0.000594 -0.01424 -In 2.94033 0.01863 2.90916 0.000757 -0.003095 -0.003146 -In 0.01863 2.94033 2.90916 -0.003095 0.000757 -0.003146 -In 2.92862 2.92862 5.8551 0.001544 0.001544 -0.013424 -In 2.9151 5.8383 2.90715 -0.001007 0.007414 -0.003534 -In 5.8383 2.9151 2.90715 0.007414 -0.001007 -0.003534 -P 8.78298 8.78298 9.80059 -0.000474 -0.000474 0.001335 -P 10.45431 10.45431 10.06261 0.001246 0.001246 0.001029 -P 10.25638 7.30739 7.31303 -0.001541 -0.001066 -0.002804 -P 7.30739 10.25638 7.31303 -0.001066 -0.001541 -0.002804 -P 7.11116 7.11116 10.06404 -0.001621 -0.001621 0.003965 -P 1.5127 10.26204 7.25881 0.004874 0.00809 -0.005538 -P 1.46695 7.32952 10.23434 0.003508 -0.003064 0.002794 -P 10.26204 1.5127 7.25881 0.00809 0.004874 -0.005538 -P 10.32449 7.24013 1.6172 -0.005083 0.004799 -0.012045 -P 7.32952 1.46695 10.23434 -0.003064 0.003508 0.002794 -P 7.24013 10.32449 1.6172 0.004799 -0.005083 -0.012045 -P 10.25057 10.25057 4.4159 0.001996 0.001996 -0.001044 -P 10.23544 4.3875 10.23292 -0.00345 -0.001324 0.004919 -P 4.3875 10.23544 10.23292 -0.001324 -0.00345 0.004919 -P 7.31221 7.31221 4.4158 -0.001987 -0.001987 0.002094 -P 7.29945 4.34313 7.26098 -0.005784 0.001621 -0.008605 -P 4.34313 7.29945 7.26098 0.001621 -0.005784 -0.008605 -P 1.48001 1.48001 10.22794 -0.001241 -0.001241 -0.010339 -P 1.47513 10.24382 1.47385 -0.003355 -0.004728 0.001161 -P 10.24382 1.47513 1.47385 -0.004728 -0.003355 0.001161 -P 1.48562 7.29872 4.38773 -0.006519 -0.010895 -0.008011 -P 1.46122 4.39377 7.30634 -0.002969 0.004475 -0.00686 -P 7.29872 1.48562 4.38773 -0.010895 -0.006519 -0.008011 -P 4.39377 1.46122 7.30634 0.004475 -0.002969 -0.00686 -P 7.32157 4.38119 1.47194 -0.005769 -0.001301 0.006888 -P 4.38119 7.32157 1.47194 -0.001301 -0.005769 0.006888 -P 10.26849 4.37569 4.38579 -0.004794 -0.00832 0.002273 -P 4.37569 10.26849 4.38579 -0.00832 -0.004794 0.002273 -P 4.37693 4.37693 10.22573 -0.001419 -0.001419 0.000169 -P 1.47843 1.47843 4.36847 -0.005215 -0.005215 -0.000329 -P 1.45269 4.40222 1.42453 0.002891 0.004921 0.003949 -P 4.40222 1.45269 1.42453 0.004921 0.002891 0.003949 -P 4.37744 4.37744 4.36484 0.004306 0.004306 0.010055 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21955505 stress="-1.15514 2.10627 0.00499 2.10627 -1.15514 0.00499 0.00499 0.00499 3.0863" pbc="T T T" -In 0.07187 8.79047 8.7172 -0.002168 -0.002919 0.003244 -In 8.79047 0.07187 8.7172 -0.002919 -0.002168 0.003244 -In 8.78294 8.78294 0.47415 -0.001648 -0.001648 -0.010373 -In 8.78144 8.78144 5.87346 -2.0e-5 -2.0e-5 0.004853 -In 8.77273 5.78418 8.71742 0.002751 0.00289 0.00634 -In 5.78418 8.77273 8.71742 0.00289 0.002751 0.00634 -In 0.05588 0.05588 0.0433 0.000638 0.000638 0.009937 -In 0.02366 0.02366 5.84267 0.001403 0.001403 -0.002826 -In 11.68924 5.87384 11.66684 -0.001602 -0.001531 0.005643 -In 5.87384 11.68924 11.66684 -0.001531 -0.001602 0.005643 -In 11.70514 5.86095 5.84095 -0.000334 6.3e-5 -0.000915 -In 5.86095 11.70514 5.84095 6.3e-5 -0.000334 -0.000915 -In 5.80039 5.80039 0.04274 0.000605 0.000605 0.004519 -In 5.83137 5.83137 5.84278 -0.000973 -0.000973 -0.004088 -In 2.93332 0.00366 8.76872 0.002165 -0.002349 -0.002764 -In 2.9275 8.78235 -0.00235 0.002511 0.002141 0.003229 -In 0.00366 2.93332 8.76872 -0.002349 0.002165 -0.002764 -In 0.04709 8.80668 2.9924 -0.004597 0.00065 0.004819 -In 8.78235 2.9275 -0.00235 0.002141 0.002511 0.003229 -In 8.80668 0.04709 2.9924 0.00065 -0.004597 0.004819 -In 2.93089 8.78293 5.80911 -0.003527 0.002166 -0.008671 -In 2.92029 5.85257 8.76955 0.003501 0.000134 -0.002894 -In 8.78293 2.93089 5.80911 0.002166 -0.003527 -0.008671 -In 5.85257 2.92029 8.76955 0.000134 0.003501 -0.002894 -In 8.75677 5.80998 2.99124 0.001084 0.004609 0.005426 -In 5.80998 8.75677 2.99124 0.004609 0.001084 0.005426 -In 2.92852 2.92852 -0.01616 -0.000817 -0.000817 -0.008522 -In 2.9406 0.01798 2.90827 -0.000231 -0.000459 -0.000937 -In 0.01798 2.9406 2.90827 -0.000459 -0.000231 -0.000937 -In 2.92837 2.92837 5.85388 0.001546 0.001546 -0.012309 -In 2.9149 5.83911 2.90662 0.003274 -0.000224 0.001178 -In 5.83911 2.9149 2.90662 -0.000224 0.003274 0.001178 -P 8.78325 8.78325 9.79875 -0.000235 -0.000235 0.00354 -P 10.45422 10.45422 10.06368 0.003247 0.003247 -0.000522 -P 10.25644 7.30709 7.31307 -0.000576 -0.000608 -0.001076 -P 7.30709 10.25644 7.31307 -0.000608 -0.000576 -0.001076 -P 7.11142 7.11142 10.06529 -0.003138 -0.003138 0.002243 -P 1.51288 10.26236 7.25887 -6.9e-5 0.001169 -0.002834 -P 1.46803 7.32888 10.23475 0.000212 -0.002303 0.002407 -P 10.26236 1.51288 7.25887 0.001169 -6.9e-5 -0.002834 -P 10.32421 7.24023 1.61627 -0.005873 0.006155 -0.008077 -P 7.32888 1.46803 10.23475 -0.002303 0.000212 0.002407 -P 7.24023 10.32421 1.61627 0.006155 -0.005873 -0.008077 -P 10.25111 10.25111 4.41678 -0.000614 -0.000614 0.000202 -P 10.23536 4.38693 10.2337 5.1e-5 0.001078 0.003157 -P 4.38693 10.23536 10.2337 0.001078 5.1e-5 0.003157 -P 7.31173 7.31173 4.41648 0.000589 0.000589 0.004841 -P 7.30002 4.34285 7.26027 0.000687 0.005164 -0.005048 -P 4.34285 7.30002 7.26027 0.005164 0.000687 -0.005048 -P 1.47894 1.47894 10.22655 -0.001047 -0.001047 -0.004832 -P 1.47476 10.24312 1.47394 -0.001995 -0.004815 0.005239 -P 10.24312 1.47476 1.47394 -0.004815 -0.001995 0.005239 -P 1.48469 7.29818 4.38721 -0.002513 -0.005083 -0.005611 -P 1.46153 4.39415 7.30603 -0.000114 -0.000498 -0.005597 -P 7.29818 1.48469 4.38721 -0.005083 -0.002513 -0.005611 -P 4.39415 1.46153 7.30603 -0.000498 -0.000114 -0.005597 -P 7.32185 4.38176 1.47249 -0.002415 -0.00232 0.008511 -P 4.38176 7.32185 1.47249 -0.00232 -0.002415 0.008511 -P 10.26809 4.3751 4.38582 0.000198 -0.001444 -0.000321 -P 4.3751 10.26809 4.38582 -0.001444 0.000198 -0.000321 -P 4.37734 4.37734 10.22549 0.001565 0.001565 -0.001958 -P 1.47792 1.47792 4.3673 -0.001501 -0.001501 -0.000626 -P 1.45331 4.40181 1.42421 0.004229 0.00246 0.003227 -P 4.40181 1.45331 1.42421 0.00246 0.004229 0.003227 -P 4.37799 4.37799 4.36526 0.001625 0.001625 0.000569 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21984839 stress="-1.17267 2.05866 -0.03355 2.05866 -1.17267 -0.03355 -0.03355 -0.03355 3.06661" pbc="T T T" -In 0.07219 8.78984 8.71843 -0.001961 0.000106 6.1e-5 -In 8.78984 0.07219 8.71843 0.000106 -0.001961 6.1e-5 -In 8.7831 8.7831 0.47244 -0.002738 -0.002738 -0.012242 -In 8.78124 8.78124 5.87352 0.001624 0.001624 0.006303 -In 8.77292 5.78395 8.71854 0.00074 0.003041 0.003511 -In 5.78395 8.77292 8.71854 0.003041 0.00074 0.003511 -In 0.05596 0.05596 0.04556 0.000664 0.000664 -0.004526 -In 0.02467 0.02467 5.84347 -0.00169 -0.00169 -0.005868 -In 11.68995 5.87329 11.66744 -0.00226 -0.001633 0.00071 -In 5.87329 11.68995 11.66744 -0.001633 -0.00226 0.00071 -In 11.7055 5.86056 5.84105 -0.007162 -0.001117 -0.002253 -In 5.86056 11.7055 5.84105 -0.001117 -0.007162 -0.002253 -In 5.80042 5.80042 0.04439 -0.000991 -0.000991 -0.004886 -In 5.8311 5.8311 5.84432 -0.00044 -0.00044 -0.009831 -In 2.9338 0.00335 8.76787 0.005283 -0.000772 0.000981 -In 2.92763 8.7822 -0.0013 0.002649 -0.00041 -0.00104 -In 0.00335 2.9338 8.76787 -0.000772 0.005283 0.000981 -In 0.04597 8.80673 2.99273 -0.004793 -0.00126 0.00326 -In 8.7822 2.92763 -0.0013 -0.00041 0.002649 -0.00104 -In 8.80673 0.04597 2.99273 -0.00126 -0.004793 0.00326 -In 2.93001 8.78357 5.80836 -0.007422 -0.005771 -0.008711 -In 2.92145 5.85324 8.76842 -9.1e-5 -0.003994 0.002008 -In 8.78357 2.93001 5.80836 -0.005771 -0.007422 -0.008711 -In 5.85324 2.92145 8.76842 -0.003994 -9.1e-5 0.002008 -In 8.7569 5.8111 2.99213 0.003456 0.00068 0.001948 -In 5.8111 8.7569 2.99213 0.00068 0.003456 0.001948 -In 2.92802 2.92802 -0.01913 -0.002345 -0.002345 -0.001217 -In 2.9409 0.01724 2.90726 -0.001435 0.002787 0.00185 -In 0.01724 2.9409 2.90726 0.002787 -0.001435 0.00185 -In 2.92808 2.92808 5.8525 0.00155 0.00155 -0.010369 -In 2.91467 5.84003 2.90602 0.008239 -0.009293 0.006787 -In 5.84003 2.91467 2.90602 -0.009293 0.008239 0.006787 -P 8.78355 8.78355 9.79666 7.2e-5 7.2e-5 0.006062 -P 10.45412 10.45412 10.0649 0.005482 0.005482 -0.002278 -P 10.25651 7.30675 7.31311 0.00056 -3.8e-5 0.000937 -P 7.30675 10.25651 7.31311 -3.8e-5 0.00056 0.000937 -P 7.11171 7.11171 10.06672 -0.004805 -0.004805 0.000338 -P 1.51308 10.26273 7.25894 -0.0056 -0.0066 0.000222 -P 1.46926 7.32815 10.23521 -0.003511 -0.001395 0.001976 -P 10.26273 1.51308 7.25894 -0.0066 -0.0056 0.000222 -P 10.32389 7.24036 1.61522 -0.006748 0.007695 -0.003553 -P 7.32815 1.46926 10.23521 -0.001395 -0.003511 0.001976 -P 7.24036 10.32389 1.61522 0.007695 -0.006748 -0.003553 -P 10.25173 10.25173 4.41778 -0.003518 -0.003518 0.001625 -P 10.23527 4.3863 10.23458 0.004015 0.003835 0.001216 -P 4.3863 10.23527 10.23458 0.003835 0.004015 0.001216 -P 7.31119 7.31119 4.41724 0.003521 0.003521 0.007969 -P 7.30067 4.34253 7.25947 0.008045 0.009215 -0.001011 -P 4.34253 7.30067 7.25947 0.009215 0.008045 -0.001011 -P 1.47772 1.47772 10.22497 -0.000807 -0.000807 0.001456 -P 1.47434 10.24233 1.47404 -0.000423 -0.004852 0.009909 -P 10.24233 1.47434 1.47404 -0.004852 -0.000423 0.009909 -P 1.48364 7.29756 4.38661 0.00204 0.001536 -0.002896 -P 1.46187 4.39458 7.30568 0.00317 -0.00608 -0.00415 -P 7.29756 1.48364 4.38661 0.001536 0.00204 -0.002896 -P 4.39458 1.46187 7.30568 -0.00608 0.00317 -0.00415 -P 7.32217 4.38241 1.47312 0.001399 -0.003451 0.010413 -P 4.38241 7.32217 1.47312 -0.003451 0.001399 0.010413 -P 10.26764 4.37444 4.38584 0.00585 0.006366 -0.00323 -P 4.37444 10.26764 4.38584 0.006366 0.00585 -0.00323 -P 4.3778 4.3778 10.22522 0.00497 0.00497 -0.004323 -P 1.47736 1.47736 4.36599 0.00273 0.00273 -0.000948 -P 1.45401 4.40134 1.42385 0.005763 -0.000277 0.002477 -P 4.40134 1.45401 1.42385 -0.000277 0.005763 0.002477 -P 4.37861 4.37861 4.36574 -0.001402 -0.001402 -0.01011 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22015303 stress="-1.1892 2.05111 -0.01765 2.05111 -1.1892 -0.01765 -0.01765 -0.01765 3.09689" pbc="T T T" -In 0.07222 8.78936 8.7194 -0.001701 -0.000165 -0.001525 -In 8.78936 0.07222 8.7194 -0.000165 -0.001701 -0.001525 -In 8.78293 8.78293 0.4698 -0.003342 -0.003342 0.004806 -In 8.78126 8.78126 5.87424 0.002052 0.002052 0.00802 -In 8.77316 5.78411 8.71978 0.001274 0.004202 -0.00031 -In 5.78411 8.77316 8.71978 0.004202 0.001274 -0.00031 -In 0.05609 0.05609 0.04682 0.000414 0.000414 -0.00208 -In 0.02527 0.02527 5.84345 -0.003173 -0.003173 -0.00316 -In 11.69025 5.87269 11.66799 0.000299 0.001858 0.004564 -In 5.87269 11.69025 11.66799 0.001858 0.000299 0.004564 -In 11.705 5.86014 5.84089 -0.00252 0.001089 0.00032 -In 5.86014 11.705 5.84089 0.001089 -0.00252 0.00032 -In 5.80034 5.80034 0.04515 -0.001381 -0.001381 0.003102 -In 5.83084 5.83084 5.84445 0.000788 0.000788 -0.007086 -In 2.93474 0.00302 8.76733 -0.00028 -0.000345 -0.000283 -In 2.92802 8.78203 -0.0006 -0.000242 -0.002142 -0.001125 -In 0.00302 2.93474 8.76733 -0.000345 -0.00028 -0.000283 -In 0.04459 8.80663 2.99334 -0.0041 -0.004302 -0.000337 -In 8.78203 2.92802 -0.0006 -0.002142 -0.000242 -0.001125 -In 8.80663 0.04459 2.99334 -0.004302 -0.0041 -0.000337 -In 2.92853 8.78344 5.80684 0.000274 -0.003808 -0.002226 -In 2.92233 5.85333 8.76775 -0.0022 0.000644 -0.001682 -In 8.78344 2.92853 5.80684 -0.003808 0.000274 -0.002226 -In 5.85333 2.92233 8.76775 0.000644 -0.0022 -0.001682 -In 8.75738 5.81205 2.99304 0.002029 0.00243 -0.001651 -In 5.81205 8.75738 2.99304 0.00243 0.002029 -0.001651 -In 2.92738 2.92738 -0.02156 0.001617 0.001617 0.003249 -In 2.94098 0.01697 2.90668 4.0e-6 0.004766 0.001142 -In 0.01697 2.94098 2.90668 0.004766 4.0e-6 0.001142 -In 2.92802 2.92802 5.85031 0.00086 0.00086 -0.002762 -In 2.91538 5.83973 2.90629 0.001692 -0.006754 0.00402 -In 5.83973 2.91538 2.90629 -0.006754 0.001692 0.00402 -P 8.7838 8.7838 9.7957 0.001522 0.001522 -0.01232 -P 10.45463 10.45463 10.0656 0.00306 0.00306 -0.005202 -P 10.25663 7.30649 7.31324 0.001554 4.7e-5 0.004203 -P 7.30649 10.25663 7.31324 4.7e-5 0.001554 0.004203 -P 7.11141 7.11141 10.06786 -0.002253 -0.002253 -0.002168 -P 1.51263 10.2623 7.25902 -0.002525 -0.005554 0.000642 -P 1.46982 7.32744 10.23578 -0.002888 0.000266 -0.000206 -P 10.2623 1.51263 7.25902 -0.005554 -0.002525 0.000642 -P 10.32291 7.24129 1.61401 -0.002565 0.002244 0.000828 -P 7.32744 1.46982 10.23578 0.000266 -0.002888 -0.000206 -P 7.24129 10.32291 1.61401 0.002244 -0.002565 0.000828 -P 10.25183 10.25183 4.41873 -0.004428 -0.004428 0.003307 -P 10.23563 4.38622 10.2354 0.001493 0.002971 -0.000575 -P 4.38622 10.23563 10.2354 0.002971 0.001493 -0.000575 -P 7.31115 7.31115 4.4187 0.005429 0.005429 0.001522 -P 7.30204 4.34328 7.25874 0.005374 0.001646 0.001126 -P 4.34328 7.30204 7.25874 0.001646 0.005374 0.001126 -P 1.47669 1.47669 10.2239 0.000623 0.000623 0.001232 -P 1.47397 10.24119 1.4752 9.6e-5 0.000717 0.003659 -P 10.24119 1.47397 1.4752 0.000717 9.6e-5 0.003659 -P 1.48305 7.29725 4.38583 -0.000443 -0.004095 -0.002215 -P 1.46248 4.39425 7.30495 0.003404 -0.003275 -0.003932 -P 7.29725 1.48305 4.38583 -0.004095 -0.000443 -0.002215 -P 4.39425 1.46248 7.30495 -0.003275 0.003404 -0.003932 -P 7.32257 4.38254 1.47473 0.000444 0.001313 0.002809 -P 4.38254 7.32257 1.47473 0.001313 0.000444 0.002809 -P 10.26792 4.37461 4.38551 0.003716 0.001126 -0.002264 -P 4.37461 10.26792 4.38551 0.001126 0.003716 -0.002264 -P 4.37869 4.37869 10.22454 -0.00037 -0.00037 0.000591 -P 1.47721 1.47721 4.36486 0.002063 0.002063 0.000462 -P 1.45518 4.40095 1.42384 0.002275 -0.001519 0.000112 -P 4.40095 1.45518 1.42384 -0.001519 0.002275 0.000112 -P 4.37894 4.37894 4.36502 -0.001306 -0.001306 -0.001696 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22023536 stress="-1.19787 2.04603 -0.00954 2.04603 -1.19787 -0.00954 -0.00954 -0.00954 3.12001" pbc="T T T" -In 0.07224 8.78909 8.71994 -0.001415 -0.000432 -0.00205 -In 8.78909 0.07224 8.71994 -0.000432 -0.001415 -0.00205 -In 8.78283 8.78283 0.4683 -0.003616 -0.003616 0.014272 -In 8.78128 8.78128 5.87466 0.002219 0.002219 0.008903 -In 8.77329 5.7842 8.72049 0.001544 0.004647 -0.002304 -In 5.7842 8.77329 8.72049 0.004647 0.001544 -0.002304 -In 0.05617 0.05617 0.04754 0.000239 0.000239 -0.00039 -In 0.0256 0.0256 5.84344 -0.003795 -0.003795 -0.001438 -In 11.69043 5.87235 11.66829 0.001858 0.003675 0.00682 -In 5.87235 11.69043 11.66829 0.003675 0.001858 0.00682 -In 11.70472 5.8599 5.8408 0.00037 0.002309 0.001894 -In 5.8599 11.70472 5.8408 0.002309 0.00037 0.001894 -In 5.80029 5.80029 0.04557 -0.001558 -0.001558 0.007914 -In 5.8307 5.8307 5.84453 0.00125 0.00125 -0.005056 -In 2.93527 0.00283 8.76702 -0.003437 -0.000142 -0.00112 -In 2.92823 8.78194 -0.0002 -0.00181 -0.003159 -0.000907 -In 0.00283 2.93527 8.76702 -0.000142 -0.003437 -0.00112 -In 0.04381 8.80657 2.99369 -0.003823 -0.006039 -0.002335 -In 8.78194 2.92823 -0.0002 -0.003159 -0.00181 -0.000907 -In 8.80657 0.04381 2.99369 -0.006039 -0.003823 -0.002335 -In 2.92769 8.78336 5.80598 0.004698 -0.002439 0.00152 -In 2.92283 5.85338 8.76738 -0.003103 0.003423 -0.004099 -In 8.78336 2.92769 5.80598 -0.002439 0.004698 0.00152 -In 5.85338 2.92283 8.76738 0.003423 -0.003103 -0.004099 -In 8.75765 5.81259 2.99355 0.001211 0.003613 -0.003533 -In 5.81259 8.75765 2.99355 0.003613 0.001211 -0.003533 -In 2.92701 2.92701 -0.02294 0.003758 0.003758 0.005292 -In 2.94103 0.01681 2.90635 0.00091 0.00564 0.000412 -In 0.01681 2.94103 2.90635 0.00564 0.00091 0.000412 -In 2.92798 2.92798 5.84907 0.000405 0.000405 0.001434 -In 2.91578 5.83957 2.90644 -0.002218 -0.004958 0.00222 -In 5.83957 2.91578 2.90644 -0.004958 -0.002218 0.00222 -P 8.78393 8.78393 9.79515 0.002336 0.002336 -0.023207 -P 10.45492 10.45492 10.06599 0.001154 0.001154 -0.006839 -P 10.2567 7.30634 7.31331 0.002129 4.0e-5 0.005945 -P 7.30634 10.2567 7.31331 4.0e-5 0.002129 0.005945 -P 7.11125 7.11125 10.0685 -0.000321 -0.000321 -0.003541 -P 1.51238 10.26205 7.25906 -0.000798 -0.004958 0.000815 -P 1.47015 7.32704 10.23611 -0.002578 0.001185 -0.001454 -P 10.26205 1.51238 7.25906 -0.004958 -0.000798 0.000815 -P 10.32236 7.24181 1.61333 -0.000209 -0.000881 0.003296 -P 7.32704 1.47015 10.23611 0.001185 -0.002578 -0.001454 -P 7.24181 10.32236 1.61333 -0.000881 -0.000209 0.003296 -P 10.25189 10.25189 4.41927 -0.004966 -0.004966 0.004232 -P 10.23584 4.38617 10.23586 7.4e-5 0.002494 -0.001596 -P 4.38617 10.23584 10.23586 0.002494 7.4e-5 -0.001596 -P 7.31113 7.31113 4.41952 0.006485 0.006485 -0.00212 -P 7.30281 4.3437 7.25833 0.003738 -0.002673 0.002299 -P 4.3437 7.30281 7.25833 -0.002673 0.003738 0.002299 -P 1.4761 1.4761 10.2233 0.001394 0.001394 0.001087 -P 1.47376 10.24054 1.47585 0.000397 0.003885 0.000156 -P 10.24054 1.47376 1.47585 0.003885 0.000397 0.000156 -P 1.48271 7.29707 4.3854 -0.001843 -0.007245 -0.001787 -P 1.46283 4.39407 7.30455 0.003467 -0.001687 -0.003809 -P 7.29707 1.48271 4.3854 -0.007245 -0.001843 -0.001787 -P 4.39407 1.46283 7.30455 -0.001687 0.003467 -0.003809 -P 7.32279 4.38261 1.47564 -0.000126 0.003974 -0.001466 -P 4.38261 7.32279 1.47564 0.003974 -0.000126 -0.001466 -P 10.26808 4.37471 4.38533 0.002503 -0.001833 -0.001737 -P 4.37471 10.26808 4.38533 -0.001833 0.002503 -0.001737 -P 4.3792 4.3792 10.22416 -0.00336 -0.00336 0.003262 -P 1.47713 1.47713 4.36423 0.001685 0.001685 0.001246 -P 1.45584 4.40073 1.42384 0.00025 -0.002255 -0.001226 -P 4.40073 1.45584 1.42384 -0.002255 0.00025 -0.001226 -P 4.37912 4.37912 4.36461 -0.001284 -0.001284 0.003039 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22044222 stress="-1.19586 2.0107 -0.01028 2.0107 -1.19586 -0.01028 -0.01028 -0.01028 3.04251" pbc="T T T" -In 0.07209 8.78866 8.72046 0.00129 -0.00037 0.000879 -In 8.78866 0.07209 8.72046 -0.00037 0.00129 0.000879 -In 8.78226 8.78226 0.46793 -0.004377 -0.004377 -0.027284 -In 8.78156 8.78156 5.8763 0.000224 0.000224 0.009597 -In 8.77366 5.78488 8.7212 0.001621 0.000618 -0.000294 -In 5.78488 8.77366 8.7212 0.000618 0.001621 -0.000294 -In 0.05631 0.05631 0.04849 -0.00058 -0.00058 -0.000821 -In 0.02562 0.02562 5.84326 -0.002203 -0.002203 0.002683 -In 11.69089 5.87231 11.66954 0.001843 0.001687 0.001127 -In 5.87231 11.69089 11.66954 0.001687 0.001843 0.001127 -In 11.70437 5.85984 5.84091 0.001746 -0.00052 0.003318 -In 5.85984 11.70437 5.84091 -0.00052 0.001746 0.003318 -In 5.80004 5.80004 0.04712 -0.001072 -0.001072 0.001129 -In 5.83064 5.83064 5.84403 0.004117 0.004117 0.002871 -In 2.93561 0.00255 8.76645 -0.004017 0.000396 -0.001951 -In 2.92832 8.78143 0.00025 -0.001414 0.00011 -0.00129 -In 0.00255 2.93561 8.76645 0.000396 -0.004017 -0.001951 -In 0.04225 8.80577 2.99389 0.002544 0.000125 -0.000147 -In 8.78143 2.92832 0.00025 0.00011 -0.001414 -0.00129 -In 8.80577 0.04225 2.99389 0.000125 0.002544 -0.000147 -In 2.92708 8.78296 5.80496 0.003807 0.000765 -0.000633 -In 2.92316 5.85386 8.76636 -0.00203 0.002021 -0.001479 -In 8.78296 2.92708 5.80496 0.000765 0.003807 -0.000633 -In 5.85386 2.92316 8.76636 0.002021 -0.00203 -0.001479 -In 8.75817 5.81377 2.99385 -0.000445 -0.001541 0.00053 -In 5.81377 8.75817 2.99385 -0.001541 -0.000445 0.00053 -In 2.92696 2.92696 -0.02423 0.001781 0.001781 0.00186 -In 2.9412 0.01728 2.90594 -6.6e-5 0.00294 0.000109 -In 0.01728 2.9412 2.90594 0.00294 -6.6e-5 0.000109 -In 2.92799 2.92799 5.8475 -0.000709 -0.000709 0.004851 -In 2.91608 5.83874 2.90692 -0.002823 0.00079 -0.004249 -In 5.83874 2.91608 2.90692 0.00079 -0.002823 -0.004249 -P 8.78441 8.78441 9.7916 0.004092 0.004092 0.015018 -P 10.45547 10.45547 10.06572 -0.001355 -0.001355 -0.004317 -P 10.25704 7.30613 7.31413 0.00269 -0.000587 0.001223 -P 7.30613 10.25704 7.31413 -0.000587 0.00269 0.001223 -P 7.11097 7.11097 10.06897 0.000206 0.000206 0.001996 -P 1.51193 10.26111 7.25922 0.002136 -0.000287 -0.003553 -P 1.47029 7.32661 10.23638 -0.002156 0.000804 -0.001464 -P 10.26111 1.51193 7.25922 -0.000287 0.002136 -0.003553 -P 10.32156 7.24244 1.61278 0.004338 -0.006908 0.002189 -P 7.32661 1.47029 10.23638 0.000804 -0.002156 -0.001464 -P 7.24244 10.32156 1.61278 -0.006908 0.004338 0.002189 -P 10.25137 10.25137 4.42053 -0.00285 -0.00285 -0.001912 -P 10.23614 4.38641 10.23631 -0.000118 0.001321 0.000771 -P 4.38641 10.23614 10.23631 0.001321 -0.000118 0.000771 -P 7.31187 7.31187 4.42042 0.004682 0.004682 -0.003399 -P 7.30434 4.34397 7.25803 -0.004382 0.000507 0.001009 -P 4.34397 7.30434 7.25803 0.000507 -0.004382 0.001009 -P 1.47545 1.47545 10.22258 0.003191 0.003191 0.002701 -P 1.47351 10.24011 1.47678 -0.000152 0.00225 -0.002354 -P 10.24011 1.47351 1.47678 0.00225 -0.000152 -0.002354 -P 1.48202 7.29596 4.38457 -0.00029 -0.002167 0.000898 -P 1.46373 4.39361 7.30352 -0.002411 0.001479 0.000642 -P 7.29596 1.48202 4.38457 -0.002167 -0.00029 0.000898 -P 4.39361 1.46373 7.30352 0.001479 -0.002411 0.000642 -P 7.32309 4.38319 1.47674 -0.001073 -1.0e-6 -0.001529 -P 4.38319 7.32309 1.47674 -1.0e-6 -0.001073 -0.001529 -P 10.2686 4.37462 4.38486 -0.002268 -0.002087 -0.000629 -P 4.37462 10.2686 4.38486 -0.002087 -0.002268 -0.000629 -P 4.3795 4.3795 10.22401 -0.001244 -0.001244 -0.000415 -P 1.47722 1.47722 4.36348 -0.001516 -0.001516 0.004667 -P 1.4568 4.40014 1.42368 -0.001886 -2.8e-5 -0.001201 -P 4.40014 1.4568 1.42368 -2.8e-5 -0.001886 -0.001201 -P 4.37923 4.37923 4.3644 -0.000188 -0.000188 0.00693 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.22040623 stress="-1.1926 2.02273 -0.01047 2.02273 -1.1926 -0.01047 -0.01047 -0.01047 3.06827" pbc="T T T" -In 0.07214 8.78879 8.72031 0.000502 -0.000174 -0.000169 -In 8.78879 0.07214 8.72031 -0.000174 0.000502 -0.000169 -In 8.78243 8.78243 0.46804 -0.003878 -0.003878 -0.014575 -In 8.78148 8.78148 5.8758 0.000762 0.000762 0.009035 -In 8.77355 5.78467 8.72099 0.001417 0.001635 -0.001123 -In 5.78467 8.77355 8.72099 0.001635 0.001417 -0.001123 -In 0.05627 0.05627 0.0482 -0.000398 -0.000398 -0.001106 -In 0.02562 0.02562 5.84331 -0.002689 -0.002689 0.001575 -In 11.69075 5.87232 11.66916 0.0017 0.002324 0.002566 -In 5.87232 11.69075 11.66916 0.002324 0.0017 0.002566 -In 11.70448 5.85986 5.84088 0.001545 0.000334 0.002885 -In 5.85986 11.70448 5.84088 0.000334 0.001545 0.002885 -In 5.80011 5.80011 0.04665 -0.001153 -0.001153 0.002665 -In 5.83066 5.83066 5.84418 0.00324 0.00324 0.000719 -In 2.93551 0.00264 8.76662 -0.003952 0.000312 -0.001525 -In 2.92829 8.78158 0.00011 -0.001588 -0.000742 -0.001346 -In 0.00264 2.93551 8.76662 0.000312 -0.003952 -0.001525 -In 0.04273 8.80601 2.99382 0.000966 -0.001565 -0.000859 -In 8.78158 2.92829 0.00011 -0.000742 -0.001588 -0.001346 -In 8.80601 0.04273 2.99382 -0.001565 0.000966 -0.000859 -In 2.92727 8.78309 5.80527 0.004234 -0.000137 0.000325 -In 2.92306 5.85371 8.76667 -0.002461 0.002321 -0.002026 -In 8.78309 2.92727 5.80527 -0.000137 0.004234 0.000325 -In 5.85371 2.92306 8.76667 0.002321 -0.002461 -0.002026 -In 8.75801 5.81341 2.99376 -7.3e-5 -0.000261 -0.000788 -In 5.81341 8.75801 2.99376 -0.000261 -7.3e-5 -0.000788 -In 2.92697 2.92697 -0.02384 0.002381 0.002381 0.003198 -In 2.94115 0.01714 2.90607 0.0002 0.00367 0.000308 -In 0.01714 2.94115 2.90607 0.00367 0.0002 0.000308 -In 2.92799 2.92799 5.84798 -0.000397 -0.000397 0.004212 -In 2.91599 5.83899 2.90678 -0.002767 -0.000786 -0.002404 -In 5.83899 2.91599 2.90678 -0.000786 -0.002767 -0.002404 -P 8.78426 8.78426 9.79267 0.003551 0.003551 0.003667 -P 10.4553 10.4553 10.0658 -0.000481 -0.000481 -0.005101 -P 10.25694 7.30619 7.31388 0.002448 -0.000338 0.002659 -P 7.30619 10.25694 7.31388 -0.000338 0.002448 0.002659 -P 7.11106 7.11106 10.06883 -5.5e-5 -5.5e-5 0.000262 -P 1.51207 10.2614 7.25917 0.001242 -0.001687 -0.002234 -P 1.47024 7.32674 10.2363 -0.00232 0.000972 -0.001431 -P 10.2614 1.51207 7.25917 -0.001687 0.001242 -0.002234 -P 10.32181 7.24225 1.61295 0.002964 -0.005085 0.002669 -P 7.32674 1.47024 10.2363 0.000972 -0.00232 -0.001431 -P 7.24225 10.32181 1.61295 -0.005085 0.002964 0.002669 -P 10.25153 10.25153 4.42015 -0.00352 -0.00352 -8.3e-5 -P 10.23605 4.38634 10.23617 -0.000109 0.001703 3.6e-5 -P 4.38634 10.23605 10.23617 0.001703 -0.000109 3.6e-5 -P 7.31165 7.31165 4.42014 0.005196 0.005196 -0.003086 -P 7.30388 4.34389 7.25812 -0.002045 -0.000521 0.001424 -P 4.34389 7.30388 7.25812 -0.000521 -0.002045 0.001424 -P 1.47565 1.47565 10.2228 0.002723 0.002723 0.002324 -P 1.47358 10.24024 1.47649 1.9e-5 0.002815 -0.001637 -P 10.24024 1.47358 1.47649 0.002815 1.9e-5 -0.001637 -P 1.48223 7.29629 4.38482 -0.000751 -0.003693 0.000168 -P 1.46346 4.39375 7.30383 -0.000681 0.000559 -0.000711 -P 7.29629 1.48223 4.38482 -0.003693 -0.000751 0.000168 -P 4.39375 1.46346 7.30383 0.000559 -0.000681 -0.000711 -P 7.323 4.38301 1.47641 -0.000855 0.001221 -0.001579 -P 4.38301 7.323 1.47641 0.001221 -0.000855 -0.001579 -P 10.26844 4.37465 4.385 -0.000816 -0.001968 -0.000948 -P 4.37465 10.26844 4.385 -0.001968 -0.000816 -0.000948 -P 4.37941 4.37941 10.22406 -0.001951 -0.001951 0.000775 -P 1.47719 1.47719 4.36371 -0.000482 -0.000482 0.003627 -P 1.45651 4.40032 1.42373 -0.001323 -0.000677 -0.001149 -P 4.40032 1.45651 1.42373 -0.000677 -0.001323 -0.001149 -P 4.37919 4.37919 4.36446 -0.000579 -0.000579 0.005678 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.19865984 stress="-1.12836 1.89947 -0.15869 1.89947 -1.12836 -0.15869 -0.15869 -0.15869 3.12125" pbc="T T T" -In 0.07543 8.79293 8.70723 -0.018328 5.0e-6 0.002431 -In 8.79293 0.07543 8.70723 5.0e-6 -0.018328 0.002431 -In 8.78054 8.78054 0.48726 -0.000271 -0.000271 -0.05096 -In 8.78099 8.78099 5.85925 -0.000428 -0.000428 0.068635 -In 8.76898 5.7795 8.70827 0.004791 0.034849 0.01849 -In 5.7795 8.76898 8.70827 0.034849 0.004791 0.01849 -In 0.06183 0.06183 0.05298 -0.017841 -0.017841 -0.039976 -In 0.01248 0.01248 5.82737 0.029304 0.029304 0.062052 -In 11.6795 5.8819 11.67372 0.020212 -0.018172 -0.003619 -In 5.8819 11.6795 11.67372 -0.018172 0.020212 -0.003619 -In 11.70354 5.86052 5.82443 0.018964 0.025346 0.077461 -In 5.86052 11.70354 5.82443 0.025346 0.018964 0.077461 -In 5.79367 5.79367 0.05262 0.035517 0.035517 -0.041227 -In 5.84119 5.84119 5.82637 -0.03309 -0.03309 0.038098 -In 2.92826 0.002 8.76817 0.018221 0.008269 -0.004146 -In 2.92933 8.78421 0.00089 -0.013708 -0.005439 -0.003902 -In 0.002 2.92826 8.76817 0.008269 0.018221 -0.004146 -In 0.05314 8.80644 3.00054 -0.009063 -0.01535 -0.073087 -In 8.78421 2.92933 0.00089 -0.005439 -0.013708 -0.003902 -In 8.80644 0.05314 3.00054 -0.01535 -0.009063 -0.073087 -In 2.94707 8.78057 5.80215 -0.094957 -0.020627 0.044431 -In 2.9182 5.85333 8.76998 -0.017914 -0.009486 -0.015218 -In 8.78057 2.94707 5.80215 -0.020627 -0.094957 0.044431 -In 5.85333 2.9182 8.76998 -0.009486 -0.017914 -0.015218 -In 8.75474 5.8025 2.99906 -0.00265 0.037888 -0.086213 -In 5.8025 8.75474 2.99906 0.037888 -0.00265 -0.086213 -In 2.93734 2.93734 0.00255 -0.040678 -0.040678 0.014628 -In 2.94026 0.01428 2.92328 -0.017191 0.046482 -0.081032 -In 0.01428 2.94026 2.92328 0.046482 -0.017191 -0.081032 -In 2.93015 2.93015 5.85361 -0.00363 -0.00363 0.03534 -In 2.91871 5.84401 2.91123 -0.026572 -0.04542 -0.003079 -In 5.84401 2.91871 2.91123 -0.04542 -0.026572 -0.003079 -P 8.78082 8.78082 9.80934 -0.00143 -0.00143 0.038789 -P 10.46083 10.46083 10.05741 -0.01206 -0.01206 0.01337 -P 10.2547 7.30584 7.30258 0.004539 0.004425 0.012007 -P 7.30584 10.2547 7.30258 0.004425 0.004539 0.012007 -P 7.09994 7.09994 10.05767 0.029847 0.029847 0.014913 -P 1.51952 10.25951 7.24157 -0.037801 0.023764 0.048275 -P 1.46562 7.33172 10.23621 -0.001296 -0.004753 0.006076 -P 10.25951 1.51952 7.24157 0.023764 -0.037801 0.048275 -P 10.32111 7.23958 1.6364 0.010972 0.009656 -0.076069 -P 7.33172 1.46562 10.23621 -0.004753 -0.001296 0.006076 -P 7.23958 10.32111 1.6364 0.009656 0.010972 -0.076069 -P 10.2453 10.2453 4.39727 0.015794 0.015794 0.10828 -P 10.23176 4.38946 10.23355 0.024658 -0.004916 -0.00853 -P 4.38946 10.23176 10.23355 -0.004916 0.024658 -0.00853 -P 7.31572 7.31572 4.39781 -0.010275 -0.010275 0.110069 -P 7.29303 4.34279 7.24993 -0.007993 0.030504 0.045098 -P 4.34279 7.29303 7.24993 0.030504 -0.007993 0.045098 -P 1.48944 1.48944 10.23551 -0.037568 -0.037568 -0.012881 -P 1.47772 10.24107 1.48537 -0.003628 0.023211 -0.051968 -P 10.24107 1.47772 1.48537 0.023211 -0.003628 -0.051968 -P 1.48983 7.30435 4.38536 0.003685 -0.044642 0.039168 -P 1.45733 4.39642 7.30043 -0.004081 -0.004069 0.015327 -P 7.30435 1.48983 4.38536 -0.044642 0.003685 0.039168 -P 4.39642 1.45733 7.30043 -0.004069 -0.004081 0.015327 -P 7.32376 4.38028 1.48146 -0.013509 0.005514 -0.061326 -P 4.38028 7.32376 1.48146 0.005514 -0.013509 -0.061326 -P 10.26078 4.37495 4.38184 0.068824 0.023319 0.033528 -P 4.37495 10.26078 4.38184 0.023319 0.068824 0.033528 -P 4.37364 4.37364 10.22623 0.031953 0.031953 -0.00178 -P 1.4775 1.4775 4.37352 -0.006513 -0.006513 -0.003339 -P 1.44588 4.40855 1.43764 0.020834 -0.017515 -0.036938 -P 4.40855 1.44588 1.43764 -0.017515 0.020834 -0.036938 -P 4.37885 4.37885 4.36825 0.011517 0.011517 -0.028345 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20251841 stress="-1.14525 2.13951 0.03066 2.13951 -1.14525 0.03066 0.03066 0.03066 3.05849" pbc="T T T" -In 0.07523 8.79318 8.70722 -0.019584 -0.005166 0.003357 -In 8.79318 0.07523 8.70722 -0.005166 -0.019584 0.003357 -In 8.78052 8.78052 0.48896 0.000241 0.000241 -0.10089 -In 8.7811 8.7811 5.86022 -0.002746 -0.002746 0.06864 -In 8.76891 5.78005 8.70856 0.007589 0.033741 0.017774 -In 5.78005 8.76891 8.70856 0.033741 0.007589 0.017774 -In 0.06183 0.06183 0.05295 -0.023184 -0.023184 -0.051439 -In 0.01266 0.01266 5.82829 0.034386 0.034386 0.061483 -In 11.67963 5.88181 11.67456 0.023482 -0.02163 -0.022017 -In 5.88181 11.67963 11.67456 -0.02163 0.023482 -0.022017 -In 11.70385 5.86104 5.82497 0.018438 0.022505 0.089221 -In 5.86104 11.70385 5.82497 0.022505 0.018438 0.089221 -In 5.79418 5.79418 0.05248 0.035264 0.035264 -0.050745 -In 5.84099 5.84099 5.82698 -0.0388 -0.0388 0.036356 -In 2.92842 0.0021 8.76853 0.02028 0.008714 -0.012919 -In 2.9286 8.78382 0.00175 -0.00289 0.000958 -0.022873 -In 0.0021 2.92842 8.76853 0.008714 0.02028 -0.012919 -In 0.05175 8.80774 2.99615 0.013833 -0.04355 -0.005917 -In 8.78382 2.9286 0.00175 0.000958 -0.00289 -0.022873 -In 8.80774 0.05175 2.99615 -0.04355 0.013833 -0.005917 -In 2.94169 8.78076 5.80112 -0.01285 -0.026519 0.077496 -In 2.91767 5.8533 8.76985 -0.012386 -0.011789 -0.016886 -In 8.78076 2.94169 5.80112 -0.026519 -0.01285 0.077496 -In 5.8533 2.91767 8.76985 -0.011789 -0.012386 -0.016886 -In 8.75341 5.80444 2.99423 0.021857 0.011406 -0.012836 -In 5.80444 8.75341 2.99423 0.011406 0.021857 -0.012836 -In 2.93407 2.93407 0.00645 0.010167 0.010167 -0.058009 -In 2.93946 0.01554 2.92007 -0.005859 0.034233 -0.038276 -In 0.01554 2.93946 2.92007 0.034233 -0.005859 -0.038276 -In 2.92951 2.92951 5.85491 0.00825 0.00825 0.018982 -In 2.91694 5.84247 2.91121 0.001709 -0.02732 -0.002832 -In 5.84247 2.91694 2.91121 -0.02732 0.001709 -0.002832 -P 8.78088 8.78088 9.80872 -0.002965 -0.002965 0.062657 -P 10.46047 10.46047 10.05715 -0.008142 -0.008142 0.022813 -P 10.25452 7.3058 7.30245 0.009627 0.006526 0.018291 -P 7.3058 10.25452 7.30245 0.006526 0.009627 0.018291 -P 7.10016 7.10016 10.05748 0.03426 0.03426 0.023304 -P 1.51926 10.25941 7.24165 -0.043682 0.032917 0.061069 -P 1.46594 7.33159 10.23603 -0.00809 -0.003531 0.01168 -P 10.25941 1.51926 7.24165 0.032917 -0.043682 0.061069 -P 10.32068 7.23985 1.63514 0.023476 0.006961 -0.072567 -P 7.33159 1.46594 10.23603 -0.003531 -0.00809 0.01168 -P 7.23985 10.32068 1.63514 0.006961 0.023476 -0.072567 -P 10.24566 10.24566 4.40073 0.012813 0.012813 0.068245 -P 10.23254 4.38954 10.23258 0.01592 -0.007848 0.008906 -P 4.38954 10.23254 10.23258 -0.007848 0.01592 0.008906 -P 7.31528 7.31528 4.40142 -0.00396 -0.00396 0.067185 -P 7.29054 4.34558 7.25249 0.038707 -0.016392 0.008088 -P 4.34558 7.29054 7.25249 -0.016392 0.038707 0.008088 -P 1.48891 1.48891 10.2352 -0.037514 -0.037514 -0.010143 -P 1.47757 10.24126 1.48499 -0.00137 0.026199 -0.059643 -P 10.24126 1.47757 1.48499 0.026199 -0.00137 -0.059643 -P 1.49287 7.30214 4.38962 -0.05542 -0.017344 -0.035993 -P 1.45738 4.39636 7.30022 -0.006349 -0.004085 0.024351 -P 7.30214 1.49287 4.38962 -0.017344 -0.05542 -0.035993 -P 4.39636 1.45738 7.30022 -0.004085 -0.006349 0.024351 -P 7.32462 4.38168 1.47993 -0.034971 -0.021786 -0.048513 -P 4.38168 7.32462 1.47993 -0.021786 -0.034971 -0.048513 -P 10.26413 4.37518 4.38506 0.021649 0.022464 -0.021871 -P 4.37518 10.26413 4.38506 0.022464 0.021649 -0.021871 -P 4.37693 4.37693 10.22318 -0.022172 -0.022172 0.05625 -P 1.47747 1.47747 4.37421 -0.007768 -0.007768 -0.018711 -P 1.44698 4.40765 1.43705 0.003877 -0.003454 -0.035554 -P 4.40765 1.44698 1.43705 -0.003454 0.003877 -0.035554 -P 4.37964 4.37964 4.36738 -0.001331 -0.001331 -0.019048 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.20958237 stress="-1.1629 2.13055 0.04013 2.13055 -1.1629 0.04013 0.04013 0.04013 3.22005" pbc="T T T" -In 0.07418 8.79299 8.70739 -0.016302 -0.006772 0.018224 -In 8.79299 0.07418 8.70739 -0.006772 -0.016302 0.018224 -In 8.78052 8.78052 0.48427 0.004338 0.004338 -0.009421 -In 8.78099 8.78099 5.86399 0.001217 0.001217 0.044638 -In 8.76929 5.78192 8.70955 0.013553 0.018656 0.020051 -In 5.78192 8.76929 8.70955 0.018656 0.013553 0.020051 -In 0.06065 0.06065 0.05031 -0.019669 -0.019669 -0.036682 -In 0.01446 0.01446 5.83168 0.026186 0.026186 0.035292 -In 11.68087 5.88068 11.67366 0.02035 -0.019552 -0.022073 -In 5.88068 11.68087 11.67366 -0.019552 0.02035 -0.022073 -In 11.70487 5.86233 5.82968 0.006974 0.005989 0.05185 -In 5.86233 11.70487 5.82968 0.005989 0.006974 0.05185 -In 5.79612 5.79612 0.04986 0.021739 0.021739 -0.038838 -In 5.83895 5.83895 5.82901 -0.028692 -0.028692 0.029464 -In 2.9295 0.00257 8.76797 0.009315 0.00513 0.001779 -In 2.92826 8.78376 0.00082 -0.000755 0.003022 -0.021105 -In 0.00257 2.9295 8.76797 0.00513 0.009315 0.001779 -In 0.05208 8.80587 2.99465 1.4e-5 -0.009804 0.0014 -In 8.78376 2.92826 0.00082 0.003022 -0.000755 -0.021105 -In 8.80587 0.05208 2.99465 -0.009804 1.4e-5 0.0014 -In 2.93957 8.77945 5.8048 -0.00687 0.004357 0.033436 -In 2.9169 5.85269 8.76895 0.000322 -0.007132 0.003286 -In 8.77945 2.93957 5.8048 0.004357 -0.00687 0.033436 -In 5.85269 2.9169 8.76895 -0.007132 0.000322 0.003286 -In 8.75416 5.80556 2.99226 0.01277 0.00719 -0.000571 -In 5.80556 8.75416 2.99226 0.00719 0.01277 -0.000571 -In 2.93371 2.93371 0.00455 0.000774 0.000774 -0.057954 -In 2.93894 0.01764 2.91724 0.001873 0.012872 -0.021018 -In 0.01764 2.93894 2.91724 0.012872 0.001873 -0.021018 -In 2.92976 2.92976 5.85624 0.004153 0.004153 -0.001474 -In 2.91655 5.84066 2.91106 0.000477 -0.011587 -0.010264 -In 5.84066 2.91655 2.91106 -0.011587 0.000477 -0.010264 -P 8.78074 8.78074 9.81175 0.002073 0.002073 -0.022757 -P 10.45996 10.45996 10.05824 -0.012929 -0.012929 0.008968 -P 10.25496 7.30612 7.30335 0.003949 0.007929 0.029647 -P 7.30612 10.25496 7.30335 0.007929 0.003949 0.029647 -P 7.10196 7.10196 10.05862 0.027993 0.027993 0.01271 -P 1.51696 10.26107 7.24479 -0.019906 0.016094 0.048876 -P 1.46561 7.33138 10.23657 -0.006111 -0.002237 -0.00447 -P 10.26107 1.51696 7.24479 0.016094 -0.019906 0.048876 -P 10.32176 7.24028 1.63108 0.006985 0.009692 -0.059682 -P 7.33138 1.46561 10.23657 -0.002237 -0.006111 -0.00447 -P 7.24028 10.32176 1.63108 0.009692 0.006985 -0.059682 -P 10.24641 10.24641 4.40516 0.010855 0.010855 0.031317 -P 10.23357 4.38917 10.23277 0.005163 -0.002734 0.001099 -P 4.38917 10.23357 10.23277 -0.002734 0.005163 0.001099 -P 7.31496 7.31496 4.40584 -0.005175 -0.005175 0.033453 -P 7.29184 4.3455 7.2536 0.024257 -0.011532 0.017212 -P 4.3455 7.29184 7.2536 -0.011532 0.024257 0.017212 -P 1.48685 1.48685 10.2346 -0.018241 -0.018241 -0.016628 -P 1.47746 10.24266 1.48184 -0.005757 0.012388 -0.03681 -P 10.24266 1.47746 1.48184 0.012388 -0.005757 -0.03681 -P 1.49086 7.30065 4.38894 -0.031197 -0.010749 -0.021966 -P 1.45707 4.39614 7.30141 0.003354 -0.006482 0.016957 -P 7.30065 1.49086 4.38894 -0.010749 -0.031197 -0.021966 -P 4.39614 1.45707 7.30141 -0.006482 0.003354 0.016957 -P 7.32307 4.38095 1.47704 -0.023294 -0.014626 -0.022917 -P 4.38095 7.32307 1.47704 -0.014626 -0.023294 -0.022917 -P 10.26614 4.37639 4.38482 0.004685 0.000439 -0.005524 -P 4.37639 10.26614 4.38482 0.000439 0.004685 -0.005524 -P 4.3767 4.3767 10.22523 -0.01682 -0.01682 0.02422 -P 1.47707 1.47707 4.37344 0.001655 0.001655 -0.00826 -P 1.44748 4.40722 1.43507 0.009965 -0.004376 -0.030952 -P 4.40722 1.44748 1.43507 -0.004376 0.009965 -0.030952 -P 4.37979 4.37979 4.36617 -0.009449 -0.009449 -0.000975 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21247802 stress="-1.17378 2.12223 0.04955 2.12223 -1.17378 0.04955 0.04955 0.04955 3.41143" pbc="T T T" -In 0.07299 8.79277 8.70758 -0.012856 -0.008564 0.035057 -In 8.79277 0.07299 8.70758 -0.008564 -0.012856 0.035057 -In 8.78053 8.78053 0.479 0.009036 0.009036 0.095481 -In 8.78086 8.78086 5.86823 0.005614 0.005614 0.01794 -In 8.7697 5.78402 8.71066 0.020223 0.001817 0.022747 -In 5.78402 8.7697 8.71066 0.001817 0.020223 0.022747 -In 0.05932 0.05932 0.04735 -0.015993 -0.015993 -0.020599 -In 0.01649 0.01649 5.83549 0.017176 0.017176 0.006022 -In 11.68225 5.87941 11.67265 0.01707 -0.017479 -0.022428 -In 5.87941 11.68225 11.67265 -0.017479 0.01707 -0.022428 -In 11.70602 5.86378 5.83497 -0.005536 -0.012398 0.010285 -In 5.86378 11.70602 5.83497 -0.012398 -0.005536 0.010285 -In 5.7983 5.7983 0.0469 0.006769 0.006769 -0.025836 -In 5.83666 5.83666 5.83128 -0.01757 -0.01757 0.022026 -In 2.93071 0.0031 8.76734 -0.002794 0.001196 0.018166 -In 2.92787 8.78369 -0.00023 0.001607 0.005357 -0.019546 -In 0.0031 2.93071 8.76734 0.001196 -0.002794 0.018166 -In 0.05245 8.80377 2.99297 -0.01503 0.027105 0.0094 -In 8.78369 2.92787 -0.00023 0.005357 0.001607 -0.019546 -In 8.80377 0.05245 2.99297 0.027105 -0.01503 0.0094 -In 2.93719 8.77799 5.80893 -0.000991 0.038227 -0.014645 -In 2.91602 5.85201 8.76794 0.014567 -0.001928 0.025874 -In 8.77799 2.93719 5.80893 0.038227 -0.000991 -0.014645 -In 5.85201 2.91602 8.76794 -0.001928 0.014567 0.025874 -In 8.75501 5.8068 2.99005 0.003131 0.002611 0.013017 -In 5.8068 8.75501 2.99005 0.002611 0.003131 0.013017 -In 2.93329 2.93329 0.00241 -0.009782 -0.009782 -0.05857 -In 2.93836 0.01999 2.91406 0.010395 -0.010726 -0.001794 -In 0.01999 2.93836 2.91406 -0.010726 0.010395 -0.001794 -In 2.93004 2.93004 5.85772 -0.000291 -0.000291 -0.024156 -In 2.91611 5.83862 2.91089 -0.000925 0.005886 -0.018619 -In 5.83862 2.91611 2.91089 0.005886 -0.000925 -0.018619 -P 8.78059 8.78059 9.81516 0.007861 0.007861 -0.121924 -P 10.45938 10.45938 10.05947 -0.018496 -0.018496 -0.006721 -P 10.25546 7.30649 7.30436 -0.002519 0.009548 0.0425 -P 7.30649 10.25546 7.30436 0.009548 -0.002519 0.0425 -P 7.104 7.104 10.0599 0.020889 0.020889 0.000699 -P 1.51437 10.26293 7.24832 0.006802 -0.002829 0.035452 -P 1.46524 7.33114 10.23719 -0.003889 -0.000758 -0.022558 -P 10.26293 1.51437 7.24832 -0.002829 0.006802 0.035452 -P 10.32297 7.24076 1.62653 -0.011467 0.012783 -0.045147 -P 7.33114 1.46524 10.23719 -0.000758 -0.003889 -0.022558 -P 7.24076 10.32297 1.62653 0.012783 -0.011467 -0.045147 -P 10.24726 10.24726 4.41013 0.008553 0.008553 -0.009603 -P 10.23472 4.38874 10.23299 -0.006922 0.002992 -0.007577 -P 4.38874 10.23472 10.23299 0.002992 -0.006922 -0.007577 -P 7.31459 7.31459 4.4108 -0.006493 -0.006493 -0.004155 -P 7.2933 4.34541 7.25484 0.007945 -0.006008 0.027525 -P 4.34541 7.2933 7.25484 -0.006008 0.007945 0.027525 -P 1.48453 1.48453 10.23393 0.003504 0.003504 -0.024017 -P 1.47733 10.24422 1.4783 -0.010522 -0.003047 -0.011253 -P 10.24422 1.47733 1.4783 -0.003047 -0.010522 -0.011253 -P 1.4886 7.29898 4.38818 -0.004218 -0.003584 -0.006131 -P 1.45672 4.39588 7.30274 0.01431 -0.009213 0.008601 -P 7.29898 1.4886 4.38818 -0.003584 -0.004218 -0.006131 -P 4.39588 1.45672 7.30274 -0.009213 0.01431 0.008601 -P 7.32133 4.38013 1.47378 -0.010316 -0.006697 0.005617 -P 4.38013 7.32133 1.47378 -0.006697 -0.010316 0.005617 -P 10.26841 4.37775 4.38455 -0.01384 -0.023652 0.01231 -P 4.37775 10.26841 4.38455 -0.023652 -0.01384 0.01231 -P 4.37643 4.37643 10.22752 -0.010715 -0.010715 -0.011666 -P 1.47661 1.47661 4.37258 0.012109 0.012109 0.003446 -P 1.44804 4.40675 1.43285 0.016848 -0.005401 -0.02573 -P 4.40675 1.44804 1.43285 -0.005401 0.016848 -0.02573 -P 4.37996 4.37996 4.36481 -0.01848 -0.01848 0.019384 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21596094 stress="-1.1284 2.04047 -0.01196 2.04047 -1.1284 -0.01196 -0.01196 -0.01196 3.18373" pbc="T T T" -In 0.0717 8.79214 8.70985 -0.002822 -0.004032 0.027215 -In 8.79214 0.0717 8.70985 -0.004032 -0.002822 0.027215 -In 8.78109 8.78109 0.4828 0.006964 0.006964 -0.039572 -In 8.78116 8.78116 5.87111 0.003641 0.003641 0.001701 -In 8.77114 5.78501 8.71255 0.008823 -0.004824 0.015301 -In 5.78501 8.77114 8.71255 -0.004824 0.008823 0.015301 -In 0.05777 0.05777 0.04484 -0.00649 -0.00649 -0.011573 -In 0.0184 0.0184 5.83744 0.010754 0.010754 0.004126 -In 11.6839 5.87779 11.67083 0.012489 -0.010087 -0.018668 -In 5.87779 11.6839 11.67083 -0.010087 0.012489 -0.018668 -In 11.70615 5.86361 5.8378 -0.009956 -0.011777 -0.001194 -In 5.86361 11.70615 5.8378 -0.011777 -0.009956 -0.001194 -In 5.79963 5.79963 0.04407 -0.001564 -0.001564 -0.010634 -In 5.83462 5.83462 5.8336 -0.00768 -0.00768 0.020249 -In 2.93104 0.00339 8.76821 0.000755 0.001163 0.012318 -In 2.92781 8.784 -0.00189 -0.000149 -0.002219 -0.008665 -In 0.00339 2.93104 8.76821 0.001163 0.000755 0.012318 -In 0.05167 8.8046 2.99287 -0.013346 0.020327 0.003323 -In 8.784 2.92781 -0.00189 -0.002219 -0.000149 -0.008665 -In 8.8046 0.05167 2.99287 0.020327 -0.013346 0.003323 -In 2.93614 8.77977 5.80972 -0.009379 0.02094 -0.013763 -In 2.91658 5.8516 8.76914 0.011811 0.000628 0.016311 -In 8.77977 2.93614 5.80972 0.02094 -0.009379 -0.013763 -In 5.8516 2.91658 8.76914 0.000628 0.011811 0.016311 -In 8.75556 5.80748 2.98995 0.000462 -0.000126 0.007895 -In 5.80748 8.75556 2.98995 -0.000126 0.000462 0.007895 -In 2.93251 2.93251 -0.00214 -0.013254 -0.013254 -0.038357 -In 2.93877 0.02029 2.91263 0.007769 -0.011844 -0.001762 -In 0.02029 2.93877 2.91263 -0.011844 0.007769 -0.001762 -In 2.93014 2.93014 5.85683 -0.004727 -0.004727 -0.012805 -In 2.91587 5.83815 2.90965 -0.001709 0.004736 -0.009979 -In 5.83815 2.91587 2.90965 0.004736 -0.001709 -0.009979 -P 8.78102 8.78102 9.80893 0.007662 0.007662 -0.011047 -P 10.45798 10.45798 10.05956 -0.017134 -0.017134 0.000664 -P 10.25551 7.30723 7.30743 0.001329 0.001717 0.023399 -P 7.30723 10.25551 7.30743 0.001717 0.001329 0.023399 -P 7.10614 7.10614 10.06047 0.01739 0.01739 0.004215 -P 1.51373 10.26352 7.252 0.005567 -0.01002 0.019087 -P 1.46484 7.33099 10.23603 0.003295 -0.002769 -0.013218 -P 10.26352 1.51373 7.252 -0.01002 0.005567 0.019087 -P 10.32275 7.24176 1.62183 0.007236 -0.010495 -0.009903 -P 7.33099 1.46484 10.23603 -0.002769 0.003295 -0.013218 -P 7.24176 10.32275 1.62183 -0.010495 0.007236 -0.009903 -P 10.24815 10.24815 4.41158 0.005881 0.005881 -0.003407 -P 10.23476 4.38875 10.2326 -0.002195 0.000148 -0.003407 -P 4.38875 10.23476 10.2326 0.000148 -0.002195 -0.003407 -P 7.31404 7.31404 4.41259 -0.005094 -0.005094 -0.003541 -P 7.2944 4.34499 7.25708 0.009751 -0.00414 0.017332 -P 4.34499 7.2944 7.25708 -0.00414 0.009751 0.017332 -P 1.48379 1.48379 10.23214 -0.001582 -0.001582 -0.014361 -P 1.47662 10.24467 1.47614 -0.006882 -0.006357 -0.000851 -P 10.24467 1.47662 1.47614 -0.006357 -0.006882 -0.000851 -P 1.48741 7.29807 4.38748 0.002923 0.004099 0.002663 -P 1.45747 4.3952 7.30383 0.015333 -0.0074 0.00616 -P 7.29807 1.48741 4.38748 0.004099 0.002923 0.002663 -P 4.3952 1.45747 7.30383 -0.0074 0.015333 0.00616 -P 7.31996 4.37937 1.47279 0.005878 0.005007 0.005979 -P 4.37937 7.31996 1.47279 0.005007 0.005878 0.005979 -P 10.26848 4.37683 4.3852 -0.00615 -0.011415 0.006181 -P 4.37683 10.26848 4.3852 -0.011415 -0.00615 0.006181 -P 4.37565 4.37565 10.22774 0.002647 0.002647 -0.016383 -P 1.47718 1.47718 4.37244 0.0092 0.0092 -0.005377 -P 1.44932 4.40621 1.43032 0.012335 -0.010545 -0.016398 -P 4.40621 1.44932 1.43032 -0.010545 0.012335 -0.016398 -P 4.37887 4.37887 4.36546 -0.010494 -0.010494 0.005387 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2166428 stress="-1.10011 1.99143 -0.04795 1.99143 -1.10011 -0.04795 -0.04795 -0.04795 3.05491" pbc="T T T" -In 0.07094 8.79177 8.71118 0.003205 -0.001332 0.022469 -In 8.79177 0.07094 8.71118 -0.001332 0.003205 0.022469 -In 8.78143 8.78143 0.48502 0.005715 0.005715 -0.116892 -In 8.78134 8.78134 5.87279 0.002475 0.002475 -0.007921 -In 8.77198 5.78558 8.71365 0.002108 -0.008769 0.010871 -In 5.78558 8.77198 8.71365 -0.008769 0.002108 0.010871 -In 0.05686 0.05686 0.04337 -0.000786 -0.000786 -0.006083 -In 0.01953 0.01953 5.83858 0.006963 0.006963 0.003018 -In 11.68486 5.87684 11.66976 0.009794 -0.005743 -0.016471 -In 5.87684 11.68486 11.66976 -0.005743 0.009794 -0.016471 -In 11.70623 5.86351 5.83946 -0.012569 -0.011355 -0.007982 -In 5.86351 11.70623 5.83946 -0.011355 -0.012569 -0.007982 -In 5.8004 5.8004 0.0424 -0.00657 -0.00657 -0.001564 -In 5.83341 5.83341 5.83496 -0.001822 -0.001822 0.019173 -In 2.93123 0.00357 8.76873 0.002847 0.001106 0.008854 -In 2.92778 8.78418 -0.00286 -0.001187 -0.006668 -0.002248 -In 0.00357 2.93123 8.76873 0.001106 0.002847 0.008854 -In 0.0512 8.80508 2.99281 -0.012261 0.016358 -0.000197 -In 8.78418 2.92778 -0.00286 -0.006668 -0.001187 -0.002248 -In 8.80508 0.0512 2.99281 0.016358 -0.012261 -0.000197 -In 2.93552 8.78082 5.81018 -0.014231 0.010733 -0.013247 -In 2.9169 5.85137 8.76984 0.010168 0.002185 0.010647 -In 8.78082 2.93552 5.81018 0.010733 -0.014231 -0.013247 -In 5.85137 2.9169 8.76984 0.002185 0.010168 0.010647 -In 8.75588 5.80788 2.98989 -0.001123 -0.001782 0.004962 -In 5.80788 8.75588 2.98989 -0.001782 -0.001123 0.004962 -In 2.93205 2.93205 -0.00481 -0.01533 -0.01533 -0.026302 -In 2.93901 0.02047 2.9118 0.0062 -0.012524 -0.001646 -In 0.02047 2.93901 2.9118 -0.012524 0.0062 -0.001646 -In 2.93019 2.93019 5.8563 -0.007375 -0.007375 -0.006013 -In 2.91573 5.83787 2.90893 -0.002138 0.004105 -0.004791 -In 5.83787 2.91573 2.90893 0.004105 -0.002138 -0.004791 -P 8.78127 8.78127 9.80528 0.007548 0.007548 0.051681 -P 10.45716 10.45716 10.05961 -0.016515 -0.016515 0.005118 -P 10.25553 7.30767 7.30924 0.003581 -0.002903 0.012127 -P 7.30767 10.25553 7.30924 -0.002903 0.003581 0.012127 -P 7.1074 7.1074 10.06081 0.015503 0.015503 0.006403 -P 1.51335 10.26387 7.25416 0.004822 -0.014242 0.009478 -P 1.46461 7.3309 10.23535 0.007539 -0.003969 -0.007713 -P 10.26387 1.51335 7.25416 -0.014242 0.004822 0.009478 -P 10.32263 7.24235 1.61906 0.018406 -0.02433 0.010755 -P 7.3309 1.46461 10.23535 -0.003969 0.007539 -0.007713 -P 7.24235 10.32263 1.61906 -0.02433 0.018406 0.010755 -P 10.24867 10.24867 4.41244 0.004316 0.004316 0.000214 -P 10.23479 4.38876 10.23238 0.000585 -0.00154 -0.000934 -P 4.38876 10.23479 10.23238 -0.00154 0.000585 -0.000934 -P 7.31371 7.31371 4.41364 -0.004265 -0.004265 -0.003209 -P 7.29505 4.34475 7.25839 0.010786 -0.003025 0.011368 -P 4.34475 7.29505 7.25839 -0.003025 0.010786 0.011368 -P 1.48336 1.48336 10.2311 -0.004607 -0.004607 -0.008695 -P 1.47621 10.24494 1.47486 -0.004757 -0.008304 0.005252 -P 10.24494 1.47621 1.47486 -0.008304 -0.004757 0.005252 -P 1.48671 7.29753 4.38707 0.007073 0.008562 0.007776 -P 1.45791 4.3948 7.30447 0.01595 -0.006355 0.004719 -P 7.29753 1.48671 4.38707 0.008562 0.007073 0.007776 -P 4.3948 1.45791 7.30447 -0.006355 0.01595 0.004719 -P 7.31916 4.37893 1.47221 0.015361 0.011883 0.006135 -P 4.37893 7.31916 1.47221 0.011883 0.015361 0.006135 -P 10.26852 4.37629 4.38559 -0.001633 -0.004264 0.002559 -P 4.37629 10.26852 4.38559 -0.004264 -0.001633 0.002559 -P 4.37519 4.37519 10.22787 0.010557 0.010557 -0.019165 -P 1.47751 1.47751 4.37235 0.00747 0.00747 -0.010559 -P 1.45008 4.4059 1.42884 0.009705 -0.013576 -0.01091 -P 4.4059 1.45008 1.42884 -0.013576 0.009705 -0.01091 -P 4.37824 4.37824 4.36584 -0.005757 -0.005757 -0.002871 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.2180967 stress="-1.11847 2.07012 -0.0362 2.07012 -1.11847 -0.0362 -0.0362 -0.0362 3.16885" pbc="T T T" -In 0.07046 8.79134 8.71398 0.008742 -0.000166 0.004357 -In 8.79134 0.07046 8.71398 -0.000166 0.008742 0.004357 -In 8.78213 8.78213 0.47891 0.001777 0.001777 -0.014264 -In 8.78167 8.78167 5.8738 -0.001275 -0.001275 -0.007713 -In 8.77291 5.7855 8.71543 -0.005352 -0.007484 0.000174 -In 5.7855 8.77291 8.71543 -0.007484 -0.005352 0.000174 -In 0.05596 0.05596 0.04158 0.002643 0.002643 0.004722 -In 0.02105 0.02105 5.83985 0.004548 0.004548 0.007026 -In 11.68643 5.87556 11.66763 0.007311 -0.00255 -0.001438 -In 5.87556 11.68643 11.66763 -0.00255 0.007311 -0.001438 -In 11.70542 5.86262 5.84044 -0.00223 -0.005715 -0.003167 -In 5.86262 11.70542 5.84044 -0.005715 -0.00223 -0.003167 -In 5.80066 5.80066 0.04075 -0.003908 -0.003908 0.009385 -In 5.83218 5.83218 5.83756 0.001527 0.001527 0.01411 -In 2.93161 0.0038 8.76982 0.006063 1.2e-5 -0.004867 -In 2.92766 8.78388 -0.00392 -0.001227 -0.007649 0.007436 -In 0.0038 2.93161 8.76982 1.2e-5 0.006063 -0.004867 -In 0.04992 8.80667 2.99273 -0.007155 -0.003766 -0.003153 -In 8.78388 2.92766 -0.00392 -0.007649 -0.001227 0.007436 -In 8.80667 0.04992 2.99273 -0.003766 -0.007155 -0.003153 -In 2.93396 8.78254 5.80969 -0.008848 -0.006013 5.6e-5 -In 2.91791 5.8513 8.77124 0.005253 0.004362 -0.007558 -In 8.78254 2.93396 5.80969 -0.006013 -0.008848 5.6e-5 -In 5.8513 2.91791 8.77124 0.004362 0.005253 -0.007558 -In 8.7561 5.80813 2.99019 0.001982 0.003391 0.001091 -In 5.80813 8.7561 2.99019 0.003391 0.001982 0.001091 -In 2.93055 2.93055 -0.00911 -0.005437 -0.005437 -0.011644 -In 2.93967 0.01976 2.91091 0.00208 -0.005544 -0.006321 -In 0.01976 2.93967 2.91091 -0.005544 0.00208 -0.006321 -In 2.92973 2.92973 5.85539 -0.005512 -0.005512 0.001031 -In 2.91545 5.8379 2.90792 -0.001193 0.002839 -0.001026 -In 5.8379 2.91545 2.90792 0.002839 -0.001193 -0.001026 -P 8.78203 8.78203 9.80553 0.003539 0.003539 -0.018543 -P 10.45525 10.45525 10.06001 -0.000377 -0.000377 0.013559 -P 10.25581 7.30787 7.31176 0.002651 -0.004001 -0.001066 -P 7.30787 10.25581 7.31176 -0.004001 0.002651 -0.001066 -P 7.10965 7.10965 10.06157 0.001987 0.001987 0.011688 -P 1.51334 10.26319 7.25681 -0.002605 -0.006154 0.001816 -P 1.46492 7.33055 10.23419 0.01126 -0.004892 0.0042 -P 10.26319 1.51334 7.25681 -0.006154 -0.002605 0.001816 -P 10.3238 7.24119 1.61727 0.00233 -0.005495 0.008944 -P 7.33055 1.46492 10.23419 -0.004892 0.01126 0.0042 -P 7.24119 10.3238 1.61727 -0.005495 0.00233 0.008944 -P 10.24945 10.24945 4.41324 0.003739 0.003739 0.011366 -P 10.23485 4.38866 10.23211 0.003085 -0.006236 0.005426 -P 4.38866 10.23485 10.23211 -0.006236 0.003085 0.005426 -P 7.31311 7.31311 4.41439 -0.003303 -0.003303 0.004146 -P 7.2964 4.34432 7.2604 0.013207 -0.005272 -0.002944 -P 4.34432 7.2964 7.2604 -0.005272 0.013207 -0.002944 -P 1.48264 1.48264 10.22952 -0.012292 -0.012292 -0.003821 -P 1.47549 10.24461 1.47406 0.000118 -0.004501 0.003104 -P 10.24461 1.47549 1.47406 -0.004501 0.000118 0.003104 -P 1.48655 7.29764 4.38723 -0.003219 0.007127 0.003477 -P 1.45944 4.39399 7.30539 0.006476 0.000956 0.002333 -P 7.29764 1.48655 4.38723 0.007127 -0.003219 0.003477 -P 4.39399 1.45944 7.30539 0.000956 0.006476 0.002333 -P 7.31949 4.37935 1.4721 0.012889 0.010567 0.000655 -P 4.37935 7.31949 1.4721 0.010567 0.012889 0.000655 -P 10.26844 4.3755 4.38613 0.000249 0.003554 -0.003551 -P 4.3755 10.26844 4.38613 0.003554 0.000249 -0.003551 -P 4.37551 4.37551 10.22665 0.008469 0.008469 -0.003584 -P 1.47835 1.47835 4.37154 -0.001591 -0.001591 -0.015473 -P 1.45145 4.40466 1.4267 0.002925 -0.010801 -0.005231 -P 4.40466 1.45145 1.4267 -0.010801 0.002925 -0.005231 -P 4.37724 4.37724 4.36599 0.004106 0.004106 -0.007486 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.21815825 stress="-1.1219 2.0874 -0.03361 2.0874 -1.1219 -0.03361 -0.03361 -0.03361 3.19541" pbc="T T T" -In 0.07036 8.79124 8.71461 0.010002 0.000103 0.000255 -In 8.79124 0.07036 8.71461 0.000103 0.010002 0.000255 -In 8.78229 8.78229 0.47754 0.000894 0.000894 0.008754 -In 8.78175 8.78175 5.87402 -0.002103 -0.002103 -0.007651 -In 8.77311 5.78548 8.71583 -0.007024 -0.007199 -0.002204 -In 5.78548 8.77311 8.71583 -0.007199 -0.007024 -0.002204 -In 0.05576 0.05576 0.04118 0.003413 0.003413 0.007115 -In 0.02139 0.02139 5.84013 0.004008 0.004008 0.007938 -In 11.68678 5.87527 11.66715 0.006763 -0.001847 0.001893 -In 5.87527 11.68678 11.66715 -0.001847 0.006763 0.001893 -In 11.70524 5.86242 5.84065 6.0e-5 -0.00446 -0.00211 -In 5.86242 11.70524 5.84065 -0.00446 6.0e-5 -0.00211 -In 5.80072 5.80072 0.04039 -0.003328 -0.003328 0.011802 -In 5.8319 5.8319 5.83814 0.002308 0.002308 0.01297 -In 2.93169 0.00386 8.77006 0.006784 -0.000242 -0.007889 -In 2.92764 8.78382 -0.00415 -0.001235 -0.007887 0.009555 -In 0.00386 2.93169 8.77006 -0.000242 0.006784 -0.007889 -In 0.04963 8.80703 2.99272 -0.006001 -0.008259 -0.003808 -In 8.78382 2.92764 -0.00415 -0.007887 -0.001235 0.009555 -In 8.80703 0.04963 2.99272 -0.008259 -0.006001 -0.003808 -In 2.93361 8.78292 5.80958 -0.007663 -0.009777 0.003003 -In 2.91813 5.85129 8.77155 0.004159 0.004879 -0.011613 -In 8.78292 2.93361 5.80958 -0.009777 -0.007663 0.003003 -In 5.85129 2.91813 8.77155 0.004879 0.004159 -0.011613 -In 8.75615 5.80818 2.99025 0.002682 0.004551 0.000265 -In 5.80818 8.75615 2.99025 0.004551 0.002682 0.000265 -In 2.93022 2.93022 -0.01007 -0.003223 -0.003223 -0.008271 -In 2.93981 0.0196 2.91071 0.001159 -0.003999 -0.007358 -In 0.0196 2.93981 2.91071 -0.003999 0.001159 -0.007358 -In 2.92963 2.92963 5.85519 -0.005123 -0.005123 0.002574 -In 2.91539 5.8379 2.9077 -0.000971 0.002562 -0.000189 -In 5.8379 2.91539 2.9077 0.002562 -0.000971 -0.000189 -P 8.7822 8.7822 9.80558 0.002625 0.002625 -0.03448 -P 10.45482 10.45482 10.0601 0.003266 0.003266 0.015437 -P 10.25587 7.30792 7.31232 0.002445 -0.004238 -0.004005 -P 7.30792 10.25587 7.31232 -0.004238 0.002445 -0.004005 -P 7.11015 7.11015 10.06174 -0.001065 -0.001065 0.012855 -P 1.51334 10.26304 7.2574 -0.004266 -0.004362 0.000118 -P 1.46499 7.33047 10.23393 0.012105 -0.005103 0.006869 -P 10.26304 1.51334 7.2574 -0.004362 -0.004266 0.000118 -P 10.32406 7.24093 1.61687 -0.00123 -0.001313 0.008555 -P 7.33047 1.46499 10.23393 -0.005103 0.012105 0.006869 -P 7.24093 10.32406 1.61687 -0.001313 -0.00123 0.008555 -P 10.24962 10.24962 4.41342 0.003612 0.003612 0.013889 -P 10.23486 4.38863 10.23204 0.003641 -0.007295 0.00687 -P 4.38863 10.23486 10.23204 -0.007295 0.003641 0.00687 -P 7.31298 7.31298 4.41455 -0.003092 -0.003092 0.005796 -P 7.2967 4.34422 7.26084 0.013763 -0.00577 -0.006143 -P 4.34422 7.2967 7.26084 -0.00577 0.013763 -0.006143 -P 1.48248 1.48248 10.22917 -0.014039 -0.014039 -0.002747 -P 1.47533 10.24453 1.47388 0.001206 -0.003656 0.002635 -P 10.24453 1.47533 1.47388 -0.003656 0.001206 0.002635 -P 1.48652 7.29766 4.38727 -0.005515 0.006796 0.002519 -P 1.45978 4.39381 7.30559 0.004379 0.002585 0.001803 -P 7.29766 1.48652 4.38727 0.006796 -0.005515 0.002519 -P 4.39381 1.45978 7.30559 0.002585 0.004379 0.001803 -P 7.31957 4.37944 1.47208 0.012344 0.010286 -0.000554 -P 4.37944 7.31957 1.47208 0.010286 0.012344 -0.000554 -P 10.26843 4.37532 4.38625 0.000673 0.005307 -0.004919 -P 4.37532 10.26843 4.38625 0.005307 0.000673 -0.004919 -P 4.37558 4.37558 10.22638 0.008 0.008 -6.9e-5 -P 1.47853 1.47853 4.37136 -0.003627 -0.003627 -0.016596 -P 1.45176 4.40439 1.42623 0.00143 -0.010195 -0.003944 -P 4.40439 1.45176 1.42623 -0.010195 0.00143 -0.003944 -P 4.37702 4.37702 4.36603 0.00632 0.00632 -0.008525 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.23618799 stress="0.88314 -1.02966 -1.02966 -1.02966 0.88314 -1.02966 -1.02966 -1.02966 0.88314" pbc="T T T" -In 0.0454 8.80875 8.80875 -0.031193 -0.029197 -0.029197 -In 8.80875 0.0454 8.80875 -0.029197 -0.031193 -0.029197 -In 8.80875 8.80875 0.0454 -0.029197 -0.029197 -0.031193 -In 8.8366 8.8366 5.55849 -0.025903 -0.025903 0.275043 -In 8.8366 5.55849 8.8366 -0.025903 0.275043 -0.025903 -In 5.55849 8.8366 8.8366 0.275043 -0.025903 -0.025903 -In 0.00233 0.00233 0.00233 0.001911 0.001911 0.001911 -In 0.03826 0.03826 5.87889 0.028883 0.028883 0.034058 -In 0.03826 5.87889 0.03826 0.028883 0.034058 0.028883 -In 5.87889 0.03826 0.03826 0.034058 0.028883 0.028883 -In 11.67447 5.83679 5.83679 0.046081 0.078607 0.078607 -In 5.83679 11.67447 5.83679 0.078607 0.046081 0.078607 -In 5.83679 5.83679 11.67447 0.078607 0.078607 0.046081 -In 5.93554 5.93554 5.93554 -0.032013 -0.032013 -0.032013 -In 2.94015 0.01963 8.79105 -0.344383 0.283712 -0.195686 -In 2.94015 8.79105 0.01963 -0.344383 -0.195686 0.283712 -In 0.01963 2.94015 8.79105 0.283712 -0.344383 -0.195686 -In 0.01963 8.79105 2.94015 0.283712 -0.195686 -0.344383 -In 8.79105 2.94015 0.01963 -0.195686 -0.344383 0.283712 -In 8.79105 0.01963 2.94015 -0.195686 0.283712 -0.344383 -In 2.93019 8.78423 5.8532 -0.359562 0.085366 -0.204977 -In 2.93019 5.8532 8.78423 -0.359562 -0.204977 0.085366 -In 8.78423 2.93019 5.8532 0.085366 -0.359562 -0.204977 -In 5.8532 2.93019 8.78423 -0.204977 -0.359562 0.085366 -In 8.78423 5.8532 2.93019 0.085366 -0.204977 -0.359562 -In 5.8532 8.78423 2.93019 -0.204977 0.085366 -0.359562 -In 2.93197 2.93197 0.00964 -0.070307 -0.070307 -0.028915 -In 2.93197 0.00964 2.93197 -0.070307 -0.028915 -0.070307 -In 0.00964 2.93197 2.93197 -0.028915 -0.070307 -0.070307 -In 2.94335 2.94335 5.85161 0.054935 0.054935 0.059268 -In 2.94335 5.85161 2.94335 0.054935 0.059268 0.054935 -In 5.85161 2.94335 2.94335 0.059268 0.054935 0.054935 -P 8.1121 8.1121 8.1121 -0.052193 -0.052193 -0.052193 -P 10.24818 10.24818 10.24818 0.002756 0.002756 0.002756 -P 10.21589 7.37923 7.37923 -0.03604 -0.033356 -0.033356 -P 7.37923 10.21589 7.37923 -0.033356 -0.03604 -0.033356 -P 7.37923 7.37923 10.21589 -0.033356 -0.033356 -0.03604 -P 1.48682 10.25934 7.32235 0.033449 0.00311 0.016102 -P 1.48682 7.32235 10.25934 0.033449 0.016102 0.00311 -P 10.25934 1.48682 7.32235 0.00311 0.033449 0.016102 -P 10.25934 7.32235 1.48682 0.00311 0.016102 0.033449 -P 7.32235 1.48682 10.25934 0.016102 0.033449 0.00311 -P 7.32235 10.25934 1.48682 0.016102 0.00311 0.033449 -P 10.34216 10.34216 4.29204 0.018159 0.018159 0.415371 -P 10.34216 4.29204 10.34216 0.018159 0.415371 0.018159 -P 4.29204 10.34216 10.34216 0.415371 0.018159 0.018159 -P 7.30648 7.30648 4.30633 0.011144 0.011144 0.351298 -P 7.30648 4.30633 7.30648 0.011144 0.351298 0.011144 -P 4.30633 7.30648 7.30648 0.351298 0.011144 0.011144 -P 1.46952 1.46952 10.25506 -0.000304 -0.000304 -0.025983 -P 1.46952 10.25506 1.46952 -0.000304 -0.025983 -0.000304 -P 10.25506 1.46952 1.46952 -0.025983 -0.000304 -0.000304 -P 1.45037 7.31969 4.40219 0.057125 -0.042459 0.017586 -P 1.45037 4.40219 7.31969 0.057125 0.017586 -0.042459 -P 7.31969 1.45037 4.40219 -0.042459 0.057125 0.017586 -P 4.40219 1.45037 7.31969 0.017586 0.057125 -0.042459 -P 7.31969 4.40219 1.45037 -0.042459 0.017586 0.057125 -P 4.40219 7.31969 1.45037 0.017586 -0.042459 0.057125 -P 10.2233 4.37441 4.37441 0.040106 0.062708 0.062708 -P 4.37441 10.2233 4.37441 0.062708 0.040106 0.062708 -P 4.37441 4.37441 10.2233 0.062708 0.062708 0.040106 -P 1.48193 1.48193 4.38788 0.029134 0.029134 0.055943 -P 1.48193 4.38788 1.48193 0.029134 0.055943 0.029134 -P 4.38788 1.48193 1.48193 0.055943 0.029134 0.029134 -P 4.4468 4.4468 4.4468 -0.023268 -0.023268 -0.023268 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39777236 stress="0.52632 0.05655 0.05655 0.05655 0.52632 0.05655 0.05655 0.05655 0.52632" pbc="T T T" -In 0.03751 8.80325 8.80325 0.005471 -0.007352 -0.007352 -In 8.80325 0.03751 8.80325 -0.007352 0.005471 -0.007352 -In 8.80325 8.80325 0.03751 -0.007352 -0.007352 0.005471 -In 8.83185 8.83185 5.59742 -0.005536 -0.005536 0.001137 -In 8.83185 5.59742 8.83185 -0.005536 0.001137 -0.005536 -In 5.59742 8.83185 8.83185 0.001137 -0.005536 -0.005536 -In -0.00895 -0.00895 -0.00895 0.007407 0.007407 0.007407 -In 0.04369 0.04369 5.88176 -0.003891 -0.003891 -0.000146 -In 0.04369 5.88176 0.04369 -0.003891 -0.000146 -0.003891 -In 5.88176 0.04369 0.04369 -0.000146 -0.003891 -0.003891 -In 11.68259 5.84927 5.84927 0.003141 -0.003465 -0.003465 -In 5.84927 11.68259 5.84927 -0.003465 0.003141 -0.003465 -In 5.84927 5.84927 11.68259 -0.003465 -0.003465 0.003141 -In 5.9346 5.9346 5.9346 0.004493 0.004493 0.004493 -In 2.90839 0.04032 8.78022 -0.003802 0.00279 0.006634 -In 2.90839 8.78022 0.04032 -0.003802 0.006634 0.00279 -In 0.04032 2.90839 8.78022 0.00279 -0.003802 0.006634 -In 0.04032 8.78022 2.90839 0.00279 0.006634 -0.003802 -In 8.78022 2.90839 0.04032 0.006634 -0.003802 0.00279 -In 8.78022 0.04032 2.90839 0.006634 0.00279 -0.003802 -In 2.89409 8.78813 5.83121 0.000954 0.003802 -0.00177 -In 2.89409 5.83121 8.78813 0.000954 -0.00177 0.003802 -In 8.78813 2.89409 5.83121 0.003802 0.000954 -0.00177 -In 5.83121 2.89409 8.78813 -0.00177 0.000954 0.003802 -In 8.78813 5.83121 2.89409 0.003802 -0.00177 0.000954 -In 5.83121 8.78813 2.89409 -0.00177 0.003802 0.000954 -In 2.93619 2.93619 0.01657 -0.004171 -0.004171 -0.005804 -In 2.93619 0.01657 2.93619 -0.004171 -0.005804 -0.004171 -In 0.01657 2.93619 2.93619 -0.005804 -0.004171 -0.004171 -In 2.95844 2.95844 5.85047 0.005005 0.005005 0.006446 -In 2.95844 5.85047 2.95844 0.005005 0.006446 0.005005 -In 5.85047 2.95844 2.95844 0.006446 0.005005 0.005005 -P 8.11503 8.11503 8.11503 0.005964 0.005964 0.005964 -P 10.24046 10.24046 10.24046 0.005175 0.005175 0.005175 -P 10.22664 7.37323 7.37323 -0.003301 -0.007972 -0.007972 -P 7.37323 10.22664 7.37323 -0.007972 -0.003301 -0.007972 -P 7.37323 7.37323 10.22664 -0.007972 -0.007972 -0.003301 -P 1.47983 10.25898 7.32563 0.00484 -0.002764 -0.001748 -P 1.47983 7.32563 10.25898 0.00484 -0.001748 -0.002764 -P 10.25898 1.47983 7.32563 -0.002764 0.00484 -0.001748 -P 10.25898 7.32563 1.47983 -0.002764 -0.001748 0.00484 -P 7.32563 1.47983 10.25898 -0.001748 0.00484 -0.002764 -P 7.32563 10.25898 1.47983 -0.001748 -0.002764 0.00484 -P 10.33658 10.33658 4.32387 -0.003731 -0.003731 -0.004684 -P 10.33658 4.32387 10.33658 -0.003731 -0.004684 -0.003731 -P 4.32387 10.33658 10.33658 -0.004684 -0.003731 -0.003731 -P 7.31176 7.31176 4.32076 0.003897 0.003897 -0.006613 -P 7.31176 4.32076 7.31176 0.003897 -0.006613 0.003897 -P 4.32076 7.31176 7.31176 -0.006613 0.003897 0.003897 -P 1.46976 1.46976 10.27084 -0.004286 -0.004286 0.005377 -P 1.46976 10.27084 1.46976 -0.004286 0.005377 -0.004286 -P 10.27084 1.46976 1.46976 0.005377 -0.004286 -0.004286 -P 1.45216 7.30664 4.39086 -0.00352 0.005207 0.000272 -P 1.45216 4.39086 7.30664 -0.00352 0.000272 0.005207 -P 7.30664 1.45216 4.39086 0.005207 -0.00352 0.000272 -P 4.39086 1.45216 7.30664 0.000272 -0.00352 0.005207 -P 7.30664 4.39086 1.45216 0.005207 0.000272 -0.00352 -P 4.39086 7.30664 1.45216 0.000272 0.005207 -0.00352 -P 10.23226 4.38281 4.38281 -0.006182 0.002737 0.002737 -P 4.38281 10.23226 4.38281 0.002737 -0.006182 0.002737 -P 4.38281 4.38281 10.23226 0.002737 0.002737 -0.006182 -P 1.49176 1.49176 4.39882 0.003987 0.003987 0.003131 -P 1.49176 4.39882 1.49176 0.003987 0.003131 0.003987 -P 4.39882 1.49176 1.49176 0.003131 0.003987 0.003987 -P 4.45051 4.45051 4.45051 0.006746 0.006746 0.006746 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39790042 stress="0.52105 -0.01208 -0.01208 -0.01208 0.52105 -0.01208 -0.01208 -0.01208 0.52105" pbc="T T T" -In 0.03857 8.80282 8.80282 -0.005078 -0.00889 -0.00889 -In 8.80282 0.03857 8.80282 -0.00889 -0.005078 -0.00889 -In 8.80282 8.80282 0.03857 -0.00889 -0.00889 -0.005078 -In 8.83143 8.83143 5.59755 -0.01134 -0.01134 0.002387 -In 8.83143 5.59755 8.83143 -0.01134 0.002387 -0.01134 -In 5.59755 8.83143 8.83143 0.002387 -0.01134 -0.01134 -In -0.00932 -0.00932 -0.00932 0.005672 0.005672 0.005672 -In 0.04392 0.04392 5.88172 -0.010122 -0.010122 -0.005201 -In 0.04392 5.88172 0.04392 -0.010122 -0.005201 -0.010122 -In 5.88172 0.04392 0.04392 -0.005201 -0.010122 -0.010122 -In 11.68389 5.84886 5.84886 -0.00276 -0.003078 -0.003078 -In 5.84886 11.68389 5.84886 -0.003078 -0.00276 -0.003078 -In 5.84886 5.84886 11.68389 -0.003078 -0.003078 -0.00276 -In 5.9363 5.9363 5.9363 0.002356 0.002356 0.002356 -In 2.90738 0.04025 8.78116 -0.001067 -0.000302 0.002226 -In 2.90738 8.78116 0.04025 -0.001067 0.002226 -0.000302 -In 0.04025 2.90738 8.78116 -0.000302 -0.001067 0.002226 -In 0.04025 8.78116 2.90738 -0.000302 0.002226 -0.001067 -In 8.78116 2.90738 0.04025 0.002226 -0.001067 -0.000302 -In 8.78116 0.04025 2.90738 0.002226 -0.000302 -0.001067 -In 2.89351 8.78821 5.83096 0.002642 0.001291 -0.004077 -In 2.89351 5.83096 8.78821 0.002642 -0.004077 0.001291 -In 8.78821 2.89351 5.83096 0.001291 0.002642 -0.004077 -In 5.83096 2.89351 8.78821 -0.004077 0.002642 0.001291 -In 8.78821 5.83096 2.89351 0.001291 -0.004077 0.002642 -In 5.83096 8.78821 2.89351 -0.004077 0.001291 0.002642 -In 2.93684 2.93684 0.01712 -0.002591 -0.002591 -0.006059 -In 2.93684 0.01712 2.93684 -0.002591 -0.006059 -0.002591 -In 0.01712 2.93684 2.93684 -0.006059 -0.002591 -0.002591 -In 2.95885 2.95885 5.85097 0.008531 0.008531 0.002684 -In 2.95885 5.85097 2.95885 0.008531 0.002684 0.008531 -In 5.85097 2.95885 2.95885 0.002684 0.008531 0.008531 -P 8.11648 8.11648 8.11648 0.002306 0.002306 0.002306 -P 10.23976 10.23976 10.23976 0.006787 0.006787 0.006787 -P 10.22671 7.37254 7.37254 0.002023 -0.004975 -0.004975 -P 7.37254 10.22671 7.37254 -0.004975 0.002023 -0.004975 -P 7.37254 7.37254 10.22671 -0.004975 -0.004975 0.002023 -P 1.47961 10.25885 7.32508 0.00687 0.001237 0.002595 -P 1.47961 7.32508 10.25885 0.00687 0.002595 0.001237 -P 10.25885 1.47961 7.32508 0.001237 0.00687 0.002595 -P 10.25885 7.32508 1.47961 0.001237 0.002595 0.00687 -P 7.32508 1.47961 10.25885 0.002595 0.00687 0.001237 -P 7.32508 10.25885 1.47961 0.002595 0.001237 0.00687 -P 10.33555 10.33555 4.324 0.006196 0.006196 -0.004562 -P 10.33555 4.324 10.33555 0.006196 -0.004562 0.006196 -P 4.324 10.33555 10.33555 -0.004562 0.006196 0.006196 -P 7.31147 7.31147 4.31982 0.007698 0.007698 -0.003779 -P 7.31147 4.31982 7.31147 0.007698 -0.003779 0.007698 -P 4.31982 7.31147 7.31147 -0.003779 0.007698 0.007698 -P 1.47022 1.47022 10.27195 -0.007069 -0.007069 0.005561 -P 1.47022 10.27195 1.47022 -0.007069 0.005561 -0.007069 -P 10.27195 1.47022 1.47022 0.005561 -0.007069 -0.007069 -P 1.45168 7.30693 4.39005 -0.00215 0.0077 0.001342 -P 1.45168 4.39005 7.30693 -0.00215 0.001342 0.0077 -P 7.30693 1.45168 4.39005 0.0077 -0.00215 0.001342 -P 4.39005 1.45168 7.30693 0.001342 -0.00215 0.0077 -P 7.30693 4.39005 1.45168 0.0077 0.001342 -0.00215 -P 4.39005 7.30693 1.45168 0.001342 0.0077 -0.00215 -P 10.23172 4.38308 4.38308 -0.001741 0.001457 0.001457 -P 4.38308 10.23172 4.38308 0.001457 -0.001741 0.001457 -P 4.38308 4.38308 10.23172 0.001457 0.001457 -0.001741 -P 1.49195 1.49195 4.39944 0.006172 0.006172 6.7e-5 -P 1.49195 4.39944 1.49195 0.006172 6.7e-5 0.006172 -P 4.39944 1.49195 1.49195 6.7e-5 0.006172 0.006172 -P 4.45219 4.45219 4.45219 -0.001254 -0.001254 -0.001254 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815676 stress="0.51219 0.04433 0.04433 0.04433 0.51219 0.04433 0.04433 0.04433 0.51219" pbc="T T T" -In 0.03881 8.80171 8.80171 -0.007682 -0.002169 -0.002169 -In 8.80171 0.03881 8.80171 -0.002169 -0.007682 -0.002169 -In 8.80171 8.80171 0.03881 -0.002169 -0.002169 -0.007682 -In 8.83009 8.83009 5.59786 0.002522 0.002522 -0.000909 -In 8.83009 5.59786 8.83009 0.002522 -0.000909 0.002522 -In 5.59786 8.83009 8.83009 -0.000909 0.002522 0.002522 -In -0.00904 -0.00904 -0.00904 -0.000318 -0.000318 -0.000318 -In 0.04313 0.04313 5.88121 -0.002544 -0.002544 -0.003086 -In 0.04313 5.88121 0.04313 -0.002544 -0.003086 -0.002544 -In 5.88121 0.04313 0.04313 -0.003086 -0.002544 -0.002544 -In 11.6845 5.8483 5.8483 -0.001767 -0.001281 -0.001281 -In 5.8483 11.6845 5.8483 -0.001281 -0.001767 -0.001281 -In 5.8483 5.8483 11.6845 -0.001281 -0.001281 -0.001767 -In 5.93765 5.93765 5.93765 0.001355 0.001355 0.001355 -In 2.90661 0.04019 8.782 -0.000475 -0.000979 0.001223 -In 2.90661 8.782 0.04019 -0.000475 0.001223 -0.000979 -In 0.04019 2.90661 8.782 -0.000979 -0.000475 0.001223 -In 0.04019 8.782 2.90661 -0.000979 0.001223 -0.000475 -In 8.782 2.90661 0.04019 0.001223 -0.000475 -0.000979 -In 8.782 0.04019 2.90661 0.001223 -0.000979 -0.000475 -In 2.89336 8.78838 5.83041 0.001337 0.001231 -0.000865 -In 2.89336 5.83041 8.78838 0.001337 -0.000865 0.001231 -In 8.78838 2.89336 5.83041 0.001231 0.001337 -0.000865 -In 5.83041 2.89336 8.78838 -0.000865 0.001337 0.001231 -In 8.78838 5.83041 2.89336 0.001231 -0.000865 0.001337 -In 5.83041 8.78838 2.89336 -0.000865 0.001231 0.001337 -In 2.93704 2.93704 0.01692 -0.001386 -0.001386 -0.000491 -In 2.93704 0.01692 2.93704 -0.001386 -0.000491 -0.001386 -In 0.01692 2.93704 2.93704 -0.000491 -0.001386 -0.001386 -In 2.95992 2.95992 5.85154 0.003796 0.003796 0.003606 -In 2.95992 5.85154 2.95992 0.003796 0.003606 0.003796 -In 5.85154 2.95992 2.95992 0.003606 0.003796 0.003796 -P 8.11765 8.11765 8.11765 0.001054 0.001054 0.001054 -P 10.23992 10.23992 10.23992 0.001478 0.001478 0.001478 -P 10.22694 7.37163 7.37163 0.00267 -0.004255 -0.004255 -P 7.37163 10.22694 7.37163 -0.004255 0.00267 -0.004255 -P 7.37163 7.37163 10.22694 -0.004255 -0.004255 0.00267 -P 1.48011 10.25888 7.32496 0.001278 0.001848 0.001725 -P 1.48011 7.32496 10.25888 0.001278 0.001725 0.001848 -P 10.25888 1.48011 7.32496 0.001848 0.001278 0.001725 -P 10.25888 7.32496 1.48011 0.001848 0.001725 0.001278 -P 7.32496 1.48011 10.25888 0.001725 0.001278 0.001848 -P 7.32496 10.25888 1.48011 0.001725 0.001848 0.001278 -P 10.33544 10.33544 4.32366 -0.002736 -0.002736 0.002034 -P 10.33544 4.32366 10.33544 -0.002736 0.002034 -0.002736 -P 4.32366 10.33544 10.33544 0.002034 -0.002736 -0.002736 -P 7.31199 7.31199 4.31883 -0.002362 -0.002362 -0.00244 -P 7.31199 4.31883 7.31199 -0.002362 -0.00244 -0.002362 -P 4.31883 7.31199 7.31199 -0.00244 -0.002362 -0.002362 -P 1.46986 1.46986 10.2732 -0.002283 -0.002283 -0.00143 -P 1.46986 10.2732 1.46986 -0.002283 -0.00143 -0.002283 -P 10.2732 1.46986 1.46986 -0.00143 -0.002283 -0.002283 -P 1.45117 7.30784 4.38963 0.000845 0.002944 0.001713 -P 1.45117 4.38963 7.30784 0.000845 0.001713 0.002944 -P 7.30784 1.45117 4.38963 0.002944 0.000845 0.001713 -P 4.38963 1.45117 7.30784 0.001713 0.000845 0.002944 -P 7.30784 4.38963 1.45117 0.002944 0.001713 0.000845 -P 4.38963 7.30784 1.45117 0.001713 0.002944 0.000845 -P 10.23121 4.3834 4.3834 0.003096 -0.00198 -0.00198 -P 4.3834 10.23121 4.3834 -0.00198 0.003096 -0.00198 -P 4.3834 4.3834 10.23121 -0.00198 -0.00198 0.003096 -P 1.49266 1.49266 4.39986 0.002426 0.002426 0.00285 -P 1.49266 4.39986 1.49266 0.002426 0.00285 0.002426 -P 4.39986 1.49266 1.49266 0.00285 0.002426 0.002426 -P 4.45319 4.45319 4.45319 0.000833 0.000833 0.000833 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39815083 stress="0.51665 0.05868 0.05868 0.05868 0.51665 0.05868 0.05868 0.05868 0.51665" pbc="T T T" -In 0.03888 8.80137 8.80137 -0.008479 0.000254 0.000254 -In 8.80137 0.03888 8.80137 0.000254 -0.008479 0.000254 -In 8.80137 8.80137 0.03888 0.000254 0.000254 -0.008479 -In 8.82968 8.82968 5.59795 0.00712 0.00712 -0.001991 -In 8.82968 5.59795 8.82968 0.00712 -0.001991 0.00712 -In 5.59795 8.82968 8.82968 -0.001991 0.00712 0.00712 -In -0.00895 -0.00895 -0.00895 -0.002413 -0.002413 -0.002413 -In 0.04288 0.04288 5.88105 0.000111 0.000111 -0.002339 -In 0.04288 5.88105 0.04288 0.000111 -0.002339 0.000111 -In 5.88105 0.04288 0.04288 -0.002339 0.000111 0.000111 -In 11.68469 5.84812 5.84812 -0.001579 -0.000541 -0.000541 -In 5.84812 11.68469 5.84812 -0.000541 -0.001579 -0.000541 -In 5.84812 5.84812 11.68469 -0.000541 -0.000541 -0.001579 -In 5.93806 5.93806 5.93806 0.000672 0.000672 0.000672 -In 2.90637 0.04016 8.78226 -0.000159 -0.001173 0.000702 -In 2.90637 8.78226 0.04016 -0.000159 0.000702 -0.001173 -In 0.04016 2.90637 8.78226 -0.001173 -0.000159 0.000702 -In 0.04016 8.78226 2.90637 -0.001173 0.000702 -0.000159 -In 8.78226 2.90637 0.04016 0.000702 -0.000159 -0.001173 -In 8.78226 0.04016 2.90637 0.000702 -0.001173 -0.000159 -In 2.89332 8.78843 5.83024 0.000894 0.001117 0.000343 -In 2.89332 5.83024 8.78843 0.000894 0.000343 0.001117 -In 8.78843 2.89332 5.83024 0.001117 0.000894 0.000343 -In 5.83024 2.89332 8.78843 0.000343 0.000894 0.001117 -In 8.78843 5.83024 2.89332 0.001117 0.000343 0.000894 -In 5.83024 8.78843 2.89332 0.000343 0.001117 0.000894 -In 2.9371 2.9371 0.01686 -0.001086 -0.001086 0.001359 -In 2.9371 0.01686 2.9371 -0.001086 0.001359 -0.001086 -In 0.01686 2.9371 2.9371 0.001359 -0.001086 -0.001086 -In 2.96025 2.96025 5.85172 0.001957 0.001957 0.003702 -In 2.96025 5.85172 2.96025 0.001957 0.003702 0.001957 -In 5.85172 2.96025 2.96025 0.003702 0.001957 0.001957 -P 8.11801 8.11801 8.11801 0.000619 0.000619 0.000619 -P 10.23997 10.23997 10.23997 -0.00018 -0.00018 -0.00018 -P 10.22701 7.37134 7.37134 0.002858 -0.004068 -0.004068 -P 7.37134 10.22701 7.37134 -0.004068 0.002858 -0.004068 -P 7.37134 7.37134 10.22701 -0.004068 -0.004068 0.002858 -P 1.48026 10.25889 7.32492 -0.000483 0.001969 0.001421 -P 1.48026 7.32492 10.25889 -0.000483 0.001421 0.001969 -P 10.25889 1.48026 7.32492 0.001969 -0.000483 0.001421 -P 10.25889 7.32492 1.48026 0.001969 0.001421 -0.000483 -P 7.32492 1.48026 10.25889 0.001421 -0.000483 0.001969 -P 7.32492 10.25889 1.48026 0.001421 0.001969 -0.000483 -P 10.3354 10.3354 4.32356 -0.005402 -0.005402 0.003963 -P 10.3354 4.32356 10.3354 -0.005402 0.003963 -0.005402 -P 4.32356 10.3354 10.3354 0.003963 -0.005402 -0.005402 -P 7.31215 7.31215 4.31853 -0.00546 -0.00546 -0.001947 -P 7.31215 4.31853 7.31215 -0.00546 -0.001947 -0.00546 -P 4.31853 7.31215 7.31215 -0.001947 -0.00546 -0.00546 -P 1.46975 1.46975 10.27359 -0.000826 -0.000826 -0.003634 -P 1.46975 10.27359 1.46975 -0.000826 -0.003634 -0.000826 -P 10.27359 1.46975 1.46975 -0.003634 -0.000826 -0.000826 -P 1.45101 7.30813 4.3895 0.001814 0.001439 0.001827 -P 1.45101 4.3895 7.30813 0.001814 0.001827 0.001439 -P 7.30813 1.45101 4.3895 0.001439 0.001814 0.001827 -P 4.3895 1.45101 7.30813 0.001827 0.001814 0.001439 -P 7.30813 4.3895 1.45101 0.001439 0.001827 0.001814 -P 4.3895 7.30813 1.45101 0.001827 0.001439 0.001814 -P 10.23105 4.38349 4.38349 0.004539 -0.003078 -0.003078 -P 4.38349 10.23105 4.38349 -0.003078 0.004539 -0.003078 -P 4.38349 4.38349 10.23105 -0.003078 -0.003078 0.004539 -P 1.49287 1.49287 4.39999 0.001199 0.001199 0.003625 -P 1.49287 4.39999 1.49287 0.001199 0.003625 0.001199 -P 4.39999 1.49287 1.49287 0.003625 0.001199 0.001199 -P 4.4535 4.4535 4.4535 0.001442 0.001442 0.001442 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818875 stress="0.5083 0.06538 0.06538 0.06538 0.5083 0.06538 0.06538 0.06538 0.5083" pbc="T T T" -In 0.03814 8.80095 8.80095 -0.002242 0.001064 0.001064 -In 8.80095 0.03814 8.80095 0.001064 -0.002242 0.001064 -In 8.80095 8.80095 0.03814 0.001064 0.001064 -0.002242 -In 8.82984 8.82984 5.59788 -0.002658 -0.002658 0.000796 -In 8.82984 5.59788 8.82984 -0.002658 0.000796 -0.002658 -In 5.59788 8.82984 8.82984 0.000796 -0.002658 -0.002658 -In -0.00907 -0.00907 -0.00907 -0.002267 -0.002267 -0.002267 -In 0.04258 0.04258 5.88061 0.002754 0.002754 0.000148 -In 0.04258 5.88061 0.04258 0.002754 0.000148 0.002754 -In 5.88061 0.04258 0.04258 0.000148 0.002754 0.002754 -In 11.68478 5.84785 5.84785 0.002481 -0.001369 -0.001369 -In 5.84785 11.68478 5.84785 -0.001369 0.002481 -0.001369 -In 5.84785 5.84785 11.68478 -0.001369 -0.001369 0.002481 -In 5.93867 5.93867 5.93867 -3.2e-5 -3.2e-5 -3.2e-5 -In 2.90604 0.04002 8.78266 0.001755 -0.00038 -0.001754 -In 2.90604 8.78266 0.04002 0.001755 -0.001754 -0.00038 -In 0.04002 2.90604 8.78266 -0.00038 0.001755 -0.001754 -In 0.04002 8.78266 2.90604 -0.00038 -0.001754 0.001755 -In 8.78266 2.90604 0.04002 -0.001754 0.001755 -0.00038 -In 8.78266 0.04002 2.90604 -0.001754 -0.00038 0.001755 -In 2.89335 8.78861 5.83005 -3.0e-5 0.002532 0.002261 -In 2.89335 5.83005 8.78861 -3.0e-5 0.002261 0.002532 -In 8.78861 2.89335 5.83005 0.002532 -3.0e-5 0.002261 -In 5.83005 2.89335 8.78861 0.002261 -3.0e-5 0.002532 -In 8.78861 5.83005 2.89335 0.002532 0.002261 -3.0e-5 -In 5.83005 8.78861 2.89335 0.002261 0.002532 -3.0e-5 -In 2.93707 2.93707 0.01691 -0.002144 -0.002144 0.005423 -In 2.93707 0.01691 2.93707 -0.002144 0.005423 -0.002144 -In 0.01691 2.93707 2.93707 0.005423 -0.002144 -0.002144 -In 2.96087 2.96087 5.85232 0.000236 0.000236 0.003062 -In 2.96087 5.85232 2.96087 0.000236 0.003062 0.000236 -In 5.85232 2.96087 2.96087 0.003062 0.000236 0.000236 -P 8.11855 8.11855 8.11855 -0.001906 -0.001906 -0.001906 -P 10.24001 10.24001 10.24001 -0.002869 -0.002869 -0.002869 -P 10.22739 7.37057 7.37057 -0.000771 -0.001493 -0.001493 -P 7.37057 10.22739 7.37057 -0.001493 -0.000771 -0.001493 -P 7.37057 7.37057 10.22739 -0.001493 -0.001493 -0.000771 -P 1.48041 10.2591 7.32501 -0.004515 -0.001034 0.000762 -P 1.48041 7.32501 10.2591 -0.004515 0.000762 -0.001034 -P 10.2591 1.48041 7.32501 -0.001034 -0.004515 0.000762 -P 10.2591 7.32501 1.48041 -0.001034 0.000762 -0.004515 -P 7.32501 1.48041 10.2591 0.000762 -0.004515 -0.001034 -P 7.32501 10.2591 1.48041 0.000762 -0.001034 -0.004515 -P 10.33482 10.33482 4.32381 0.000708 0.000708 -0.000569 -P 10.33482 4.32381 10.33482 0.000708 -0.000569 0.000708 -P 4.32381 10.33482 10.33482 -0.000569 0.000708 0.000708 -P 7.31183 7.31183 4.31794 -0.000311 -0.000311 0.003386 -P 7.31183 4.31794 7.31183 -0.000311 0.003386 -0.000311 -P 4.31794 7.31183 7.31183 0.003386 -0.000311 -0.000311 -P 1.46953 1.46953 10.27373 0.001053 0.001053 -0.001403 -P 1.46953 10.27373 1.46953 0.001053 -0.001403 0.001053 -P 10.27373 1.46953 1.46953 -0.001403 0.001053 0.001053 -P 1.45098 7.30863 4.38951 2.8e-5 -0.000179 0.000942 -P 1.45098 4.38951 7.30863 2.8e-5 0.000942 -0.000179 -P 7.30863 1.45098 4.38951 -0.000179 2.8e-5 0.000942 -P 4.38951 1.45098 7.30863 0.000942 2.8e-5 -0.000179 -P 7.30863 4.38951 1.45098 -0.000179 0.000942 2.8e-5 -P 4.38951 7.30863 1.45098 0.000942 -0.000179 2.8e-5 -P 10.23129 4.38331 4.38331 0.002955 -0.00241 -0.00241 -P 4.38331 10.23129 4.38331 -0.00241 0.002955 -0.00241 -P 4.38331 4.38331 10.23129 -0.00241 -0.00241 0.002955 -P 1.49327 1.49327 4.40052 -0.00017 -0.00017 0.001636 -P 1.49327 4.40052 1.49327 -0.00017 0.001636 -0.00017 -P 4.40052 1.49327 1.49327 0.001636 -0.00017 -0.00017 -P 4.45405 4.45405 4.45405 0.000869 0.000869 0.000869 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39818994 stress="0.5099 0.06478 0.06478 0.06478 0.5099 0.06478 0.06478 0.06478 0.5099" pbc="T T T" -In 0.03817 8.80097 8.80097 -0.002504 0.001049 0.001049 -In 8.80097 0.03817 8.80097 0.001049 -0.002504 0.001049 -In 8.80097 8.80097 0.03817 0.001049 0.001049 -0.002504 -In 8.82984 8.82984 5.59788 -0.002236 -0.002236 0.000703 -In 8.82984 5.59788 8.82984 -0.002236 0.000703 -0.002236 -In 5.59788 8.82984 8.82984 0.000703 -0.002236 -0.002236 -In -0.00907 -0.00907 -0.00907 -0.002256 -0.002256 -0.002256 -In 0.04259 0.04259 5.88063 0.002634 0.002634 2.5e-5 -In 0.04259 5.88063 0.04259 0.002634 2.5e-5 0.002634 -In 5.88063 0.04259 0.04259 2.5e-5 0.002634 0.002634 -In 11.68478 5.84786 5.84786 0.002324 -0.001321 -0.001321 -In 5.84786 11.68478 5.84786 -0.001321 0.002324 -0.001321 -In 5.84786 5.84786 11.68478 -0.001321 -0.001321 0.002324 -In 5.93864 5.93864 5.93864 -6.9e-5 -6.9e-5 -6.9e-5 -In 2.90606 0.04003 8.78264 0.001679 -0.000398 -0.001611 -In 2.90606 8.78264 0.04003 0.001679 -0.001611 -0.000398 -In 0.04003 2.90606 8.78264 -0.000398 0.001679 -0.001611 -In 0.04003 8.78264 2.90606 -0.000398 -0.001611 0.001679 -In 8.78264 2.90606 0.04003 -0.001611 0.001679 -0.000398 -In 8.78264 0.04003 2.90606 -0.001611 -0.000398 0.001679 -In 2.89335 8.7886 5.83006 4.0e-5 0.002483 0.002144 -In 2.89335 5.83006 8.7886 4.0e-5 0.002144 0.002483 -In 8.7886 2.89335 5.83006 0.002483 4.0e-5 0.002144 -In 5.83006 2.89335 8.7886 0.002144 4.0e-5 0.002483 -In 8.7886 5.83006 2.89335 0.002483 0.002144 4.0e-5 -In 5.83006 8.7886 2.89335 0.002144 0.002483 4.0e-5 -In 2.93707 2.93707 0.01691 -0.002136 -0.002136 0.005212 -In 2.93707 0.01691 2.93707 -0.002136 0.005212 -0.002136 -In 0.01691 2.93707 2.93707 0.005212 -0.002136 -0.002136 -In 2.96084 2.96084 5.85229 0.00032 0.00032 0.003077 -In 2.96084 5.85229 2.96084 0.00032 0.003077 0.00032 -In 5.85229 2.96084 2.96084 0.003077 0.00032 0.00032 -P 8.11852 8.11852 8.11852 -0.001794 -0.001794 -0.001794 -P 10.24001 10.24001 10.24001 -0.00275 -0.00275 -0.00275 -P 10.22737 7.37061 7.37061 -0.000591 -0.001586 -0.001586 -P 7.37061 10.22737 7.37061 -0.001586 -0.000591 -0.001586 -P 7.37061 7.37061 10.22737 -0.001586 -0.001586 -0.000591 -P 1.4804 10.25909 7.32501 -0.004333 -0.000909 0.000778 -P 1.4804 7.32501 10.25909 -0.004333 0.000778 -0.000909 -P 10.25909 1.4804 7.32501 -0.000909 -0.004333 0.000778 -P 10.25909 7.32501 1.4804 -0.000909 0.000778 -0.004333 -P 7.32501 1.4804 10.25909 0.000778 -0.004333 -0.000909 -P 7.32501 10.25909 1.4804 0.000778 -0.000909 -0.004333 -P 10.33485 10.33485 4.3238 0.000439 0.000439 -0.000358 -P 10.33485 4.3238 10.33485 0.000439 -0.000358 0.000439 -P 4.3238 10.33485 10.33485 -0.000358 0.000439 0.000439 -P 7.31184 7.31184 4.31797 -0.000558 -0.000558 0.003159 -P 7.31184 4.31797 7.31184 -0.000558 0.003159 -0.000558 -P 4.31797 7.31184 7.31184 0.003159 -0.000558 -0.000558 -P 1.46954 1.46954 10.27372 0.00096 0.00096 -0.001527 -P 1.46954 10.27372 1.46954 0.00096 -0.001527 0.00096 -P 10.27372 1.46954 1.46954 -0.001527 0.00096 0.00096 -P 1.45098 7.30861 4.38951 0.000139 -0.000108 0.000986 -P 1.45098 4.38951 7.30861 0.000139 0.000986 -0.000108 -P 7.30861 1.45098 4.38951 -0.000108 0.000139 0.000986 -P 4.38951 1.45098 7.30861 0.000986 0.000139 -0.000108 -P 7.30861 4.38951 1.45098 -0.000108 0.000986 0.000139 -P 4.38951 7.30861 1.45098 0.000986 -0.000108 0.000139 -P 10.23128 4.38332 4.38332 0.003014 -0.002441 -0.002441 -P 4.38332 10.23128 4.38332 -0.002441 0.003014 -0.002441 -P 4.38332 4.38332 10.23128 -0.002441 -0.002441 0.003014 -P 1.49325 1.49325 4.40049 -0.000141 -0.000141 0.001691 -P 1.49325 4.40049 1.49325 -0.000141 0.001691 -0.000141 -P 4.40049 1.49325 1.49325 0.001691 -0.000141 -0.000141 -P 4.45402 4.45402 4.45402 0.0009 0.0009 0.0009 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.35961958 stress="0.6846 -0.08673 -0.08673 -0.08673 0.6846 -0.08673 -0.08673 -0.08673 0.6846" pbc="T T T" -In 0.04389 8.80734 8.80734 -0.034326 -0.029461 -0.029461 -In 8.80734 0.04389 8.80734 -0.029461 -0.034326 -0.029461 -In 8.80734 8.80734 0.04389 -0.029461 -0.029461 -0.034326 -In 8.83535 8.83535 5.57176 -0.007116 -0.007116 0.173035 -In 8.83535 5.57176 8.83535 -0.007116 0.173035 -0.007116 -In 5.57176 8.83535 8.83535 0.173035 -0.007116 -0.007116 -In 0.00242 0.00242 0.00242 -0.018009 -0.018009 -0.018009 -In 0.03965 0.03965 5.88053 0.031731 0.031731 0.047769 -In 0.03965 5.88053 0.03965 0.031731 0.047769 0.031731 -In 5.88053 0.03965 0.03965 0.047769 0.031731 0.031731 -In 11.6767 5.84058 5.84058 0.0157 0.060977 0.060977 -In 5.84058 11.6767 5.84058 0.060977 0.0157 0.060977 -In 5.84058 5.84058 11.6767 0.060977 0.060977 0.0157 -In 5.934 5.934 5.934 -0.043219 -0.043219 -0.043219 -In 2.92353 0.03332 8.78161 -0.11002 0.094424 -0.059174 -In 2.92353 8.78161 0.03332 -0.11002 -0.059174 0.094424 -In 0.03332 2.92353 8.78161 0.094424 -0.11002 -0.059174 -In 0.03332 8.78161 2.92353 0.094424 -0.059174 -0.11002 -In 8.78161 2.92353 0.03332 -0.059174 -0.11002 0.094424 -In 8.78161 0.03332 2.92353 -0.059174 0.094424 -0.11002 -In 2.91284 8.78835 5.84331 -0.128145 0.006897 -0.072482 -In 2.91284 5.84331 8.78835 -0.128145 -0.072482 0.006897 -In 8.78835 2.91284 5.84331 0.006897 -0.128145 -0.072482 -In 5.84331 2.91284 8.78835 -0.072482 -0.128145 0.006897 -In 8.78835 5.84331 2.91284 0.006897 -0.072482 -0.128145 -In 5.84331 8.78835 2.91284 -0.072482 0.006897 -0.128145 -In 2.92858 2.92858 0.00825 -0.002874 -0.002874 -0.010063 -In 2.92858 0.00825 2.92858 -0.002874 -0.010063 -0.002874 -In 0.00825 2.92858 2.92858 -0.010063 -0.002874 -0.002874 -In 2.946 2.946 5.85447 0.057913 0.057913 0.016415 -In 2.946 5.85447 2.946 0.057913 0.016415 0.057913 -In 5.85447 2.946 2.946 0.016415 0.057913 0.057913 -P 8.10958 8.10958 8.10958 -0.017971 -0.017971 -0.017971 -P 10.24831 10.24831 10.24831 0.003319 0.003319 0.003319 -P 10.21416 7.37762 7.37762 0.0208 -0.015534 -0.015534 -P 7.37762 10.21416 7.37762 -0.015534 0.0208 -0.015534 -P 7.37762 7.37762 10.21416 -0.015534 -0.015534 0.0208 -P 1.48843 10.25949 7.32313 -0.024877 0.007338 0.019433 -P 1.48843 7.32313 10.25949 -0.024877 0.019433 0.007338 -P 10.25949 1.48843 7.32313 0.007338 -0.024877 0.019433 -P 10.25949 7.32313 1.48843 0.007338 0.019433 -0.024877 -P 7.32313 1.48843 10.25949 0.019433 -0.024877 0.007338 -P 7.32313 10.25949 1.48843 0.019433 0.007338 -0.024877 -P 10.34303 10.34303 4.31207 -0.022474 -0.022474 0.102974 -P 10.34303 4.31207 10.34303 -0.022474 0.102974 -0.022474 -P 4.31207 10.34303 10.34303 0.102974 -0.022474 -0.022474 -P 7.30702 7.30702 4.32327 0.028446 0.028446 0.055885 -P 7.30702 4.32327 7.30702 0.028446 0.055885 0.028446 -P 4.32327 7.30702 7.30702 0.055885 0.028446 0.028446 -P 1.46951 1.46951 10.25381 -0.019721 -0.019721 0.046545 -P 1.46951 10.25381 1.46951 -0.019721 0.046545 -0.019721 -P 10.25381 1.46951 1.46951 0.046545 -0.019721 -0.019721 -P 1.45313 7.31764 4.40303 0.013872 -0.065805 -0.028099 -P 1.45313 4.40303 7.31764 0.013872 -0.028099 -0.065805 -P 7.31764 1.45313 4.40303 -0.065805 0.013872 -0.028099 -P 4.40303 1.45313 7.31764 -0.028099 0.013872 -0.065805 -P 7.31764 4.40303 1.45313 -0.065805 -0.028099 0.013872 -P 4.40303 7.31764 1.45313 -0.028099 -0.065805 0.013872 -P 10.22524 4.37744 4.37744 0.055283 0.020844 0.020844 -P 4.37744 10.22524 4.37744 0.020844 0.055283 0.020844 -P 4.37744 4.37744 10.22524 0.020844 0.020844 0.055283 -P 1.48334 1.48334 4.39058 0.027121 0.027121 0.032042 -P 1.48334 4.39058 1.48334 0.027121 0.032042 0.027121 -P 4.39058 1.48334 1.48334 0.032042 0.027121 0.027121 -P 4.44568 4.44568 4.44568 -0.012602 -0.012602 -0.012602 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.37565508 stress="0.68058 0.37784 0.37784 0.37784 0.68058 0.37784 0.37784 0.37784 0.68058" pbc="T T T" -In 0.04311 8.80661 8.80661 -0.035757 -0.029536 -0.029536 -In 8.80661 0.04311 8.80661 -0.029536 -0.035757 -0.029536 -In 8.80661 8.80661 0.04311 -0.029536 -0.029536 -0.035757 -In 8.8347 8.8347 5.57863 0.00346 0.00346 0.119285 -In 8.8347 5.57863 8.8347 0.00346 0.119285 0.00346 -In 5.57863 8.8347 8.8347 0.119285 0.00346 0.00346 -In 0.00247 0.00247 0.00247 -0.028435 -0.028435 -0.028435 -In 0.04037 0.04037 5.88138 0.033639 0.033639 0.05539 -In 0.04037 5.88138 0.04037 0.033639 0.05539 0.033639 -In 5.88138 0.04037 0.04037 0.05539 0.033639 0.033639 -In 11.67785 5.84255 5.84255 -0.000119 0.051701 0.051701 -In 5.84255 11.67785 5.84255 0.051701 -0.000119 0.051701 -In 5.84255 5.84255 11.67785 0.051701 0.051701 -0.000119 -In 5.9332 5.9332 5.9332 -0.04954 -0.04954 -0.04954 -In 2.91493 0.04041 8.77672 0.006409 0.003527 0.001883 -In 2.91493 8.77672 0.04041 0.006409 0.001883 0.003527 -In 0.04041 2.91493 8.77672 0.003527 0.006409 0.001883 -In 0.04041 8.77672 2.91493 0.003527 0.001883 0.006409 -In 8.77672 2.91493 0.04041 0.001883 0.006409 0.003527 -In 8.77672 0.04041 2.91493 0.001883 0.003527 0.006409 -In 2.90385 8.79049 5.83818 -0.010082 -0.026782 -0.007675 -In 2.90385 5.83818 8.79049 -0.010082 -0.007675 -0.026782 -In 8.79049 2.90385 5.83818 -0.026782 -0.010082 -0.007675 -In 5.83818 2.90385 8.79049 -0.007675 -0.010082 -0.026782 -In 8.79049 5.83818 2.90385 -0.026782 -0.007675 -0.010082 -In 5.83818 8.79049 2.90385 -0.007675 -0.026782 -0.010082 -In 2.92682 2.92682 0.00753 0.031969 0.031969 0.000205 -In 2.92682 0.00753 2.92682 0.031969 0.000205 0.031969 -In 0.00753 2.92682 2.92682 0.000205 0.031969 0.031969 -In 2.94738 2.94738 5.85595 0.059672 0.059672 -0.006197 -In 2.94738 5.85595 2.94738 0.059672 -0.006197 0.059672 -In 5.85595 2.94738 2.94738 -0.006197 0.059672 0.059672 -P 8.10828 8.10828 8.10828 4.0e-6 4.0e-6 4.0e-6 -P 10.24838 10.24838 10.24838 0.003629 0.003629 0.003629 -P 10.21326 7.37679 7.37679 0.050582 -0.006158 -0.006158 -P 7.37679 10.21326 7.37679 -0.006158 0.050582 -0.006158 -P 7.37679 7.37679 10.21326 -0.006158 -0.006158 0.050582 -P 1.48927 10.25957 7.32353 -0.054791 0.009147 0.021442 -P 1.48927 7.32353 10.25957 -0.054791 0.021442 0.009147 -P 10.25957 1.48927 7.32353 0.009147 -0.054791 0.021442 -P 10.25957 7.32353 1.48927 0.009147 0.021442 -0.054791 -P 7.32353 1.48927 10.25957 0.021442 -0.054791 0.009147 -P 7.32353 10.25957 1.48927 0.021442 0.009147 -0.054791 -P 10.34349 10.34349 4.32246 -0.042955 -0.042955 -0.049577 -P 10.34349 4.32246 10.34349 -0.042955 -0.049577 -0.042955 -P 4.32246 10.34349 10.34349 -0.049577 -0.042955 -0.042955 -P 7.3073 7.3073 4.33206 0.03743 0.03743 -0.09231 -P 7.3073 4.33206 7.3073 0.03743 -0.09231 0.03743 -P 4.33206 7.3073 7.3073 -0.09231 0.03743 0.03743 -P 1.4695 1.4695 10.25316 -0.02959 -0.02959 0.085899 -P 1.4695 10.25316 1.4695 -0.02959 0.085899 -0.02959 -P 10.25316 1.4695 1.4695 0.085899 -0.02959 -0.02959 -P 1.45455 7.31658 4.40347 -0.009787 -0.078652 -0.053039 -P 1.45455 4.40347 7.31658 -0.009787 -0.053039 -0.078652 -P 7.31658 1.45455 4.40347 -0.078652 -0.009787 -0.053039 -P 4.40347 1.45455 7.31658 -0.053039 -0.009787 -0.078652 -P 7.31658 4.40347 1.45455 -0.078652 -0.053039 -0.009787 -P 4.40347 7.31658 1.45455 -0.053039 -0.078652 -0.009787 -P 10.22624 4.37901 4.37901 0.061942 -0.000973 -0.000973 -P 4.37901 10.22624 4.37901 -0.000973 0.061942 -0.000973 -P 4.37901 4.37901 10.22624 -0.000973 -0.000973 0.061942 -P 1.48407 1.48407 4.39198 0.026048 0.026048 0.019564 -P 1.48407 4.39198 1.48407 0.026048 0.019564 0.026048 -P 4.39198 1.48407 1.48407 0.019564 0.026048 0.026048 -P 4.4451 4.4451 4.4451 -0.007175 -0.007175 -0.007175 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38778905 stress="0.63842 0.18636 0.18636 0.18636 0.63842 0.18636 0.18636 0.18636 0.63842" pbc="T T T" -In 0.04108 8.80492 8.80492 -0.024214 -0.007061 -0.007061 -In 8.80492 0.04108 8.80492 -0.007061 -0.024214 -0.007061 -In 8.80492 8.80492 0.04108 -0.007061 -0.007061 -0.024214 -In 8.83478 8.83478 5.58613 0.001774 0.001774 0.05822 -In 8.83478 5.58613 8.83478 0.001774 0.05822 0.001774 -In 5.58613 8.83478 8.83478 0.05822 0.001774 0.001774 -In 0.00096 0.00096 0.00096 -0.02794 -0.02794 -0.02794 -In 0.04228 0.04228 5.88447 0.011163 0.011163 0.006378 -In 0.04228 5.88447 0.04228 0.011163 0.006378 0.011163 -In 5.88447 0.04228 0.04228 0.006378 0.011163 0.011163 -In 11.67804 5.84563 5.84563 -0.00121 0.028281 0.028281 -In 5.84563 11.67804 5.84563 0.028281 -0.00121 0.028281 -In 5.84563 5.84563 11.67804 0.028281 0.028281 -0.00121 -In 5.93043 5.93043 5.93043 -0.023472 -0.023472 -0.023472 -In 2.91383 0.04178 8.776 0.003204 -0.004084 0.014076 -In 2.91383 8.776 0.04178 0.003204 0.014076 -0.004084 -In 0.04178 2.91383 8.776 -0.004084 0.003204 0.014076 -In 0.04178 8.776 2.91383 -0.004084 0.014076 0.003204 -In 8.776 2.91383 0.04178 0.014076 0.003204 -0.004084 -In 8.776 0.04178 2.91383 0.014076 -0.004084 0.003204 -In 2.90182 8.78942 5.83692 -0.01273 -0.006774 -0.012368 -In 2.90182 5.83692 8.78942 -0.01273 -0.012368 -0.006774 -In 8.78942 2.90182 5.83692 -0.006774 -0.01273 -0.012368 -In 5.83692 2.90182 8.78942 -0.012368 -0.01273 -0.006774 -In 8.78942 5.83692 2.90182 -0.006774 -0.012368 -0.01273 -In 5.83692 8.78942 2.90182 -0.012368 -0.006774 -0.01273 -In 2.92823 2.92823 0.00742 0.019283 0.019283 0.020596 -In 2.92823 0.00742 2.92823 0.019283 0.020596 0.019283 -In 0.00742 2.92823 2.92823 0.020596 0.019283 0.019283 -In 2.95078 2.95078 5.85586 0.031843 0.031843 -0.024269 -In 2.95078 5.85586 2.95078 0.031843 -0.024269 0.031843 -In 5.85586 2.95078 2.95078 -0.024269 0.031843 0.031843 -P 8.10806 8.10806 8.10806 0.006986 0.006986 0.006986 -P 10.24859 10.24859 10.24859 -0.01339 -0.01339 -0.01339 -P 10.2158 7.37632 7.37632 0.042406 -0.008938 -0.008938 -P 7.37632 10.2158 7.37632 -0.008938 0.042406 -0.008938 -P 7.37632 7.37632 10.2158 -0.008938 -0.008938 0.042406 -P 1.48649 10.26007 7.32474 -0.031762 -0.008462 0.012168 -P 1.48649 7.32474 10.26007 -0.031762 0.012168 -0.008462 -P 10.26007 1.48649 7.32474 -0.008462 -0.031762 0.012168 -P 10.26007 7.32474 1.48649 -0.008462 0.012168 -0.031762 -P 7.32474 1.48649 10.26007 0.012168 -0.031762 -0.008462 -P 7.32474 10.26007 1.48649 0.012168 -0.008462 -0.031762 -P 10.34128 10.34128 4.32155 -0.021131 -0.021131 -0.018216 -P 10.34128 4.32155 10.34128 -0.021131 -0.018216 -0.021131 -P 4.32155 10.34128 10.34128 -0.018216 -0.021131 -0.021131 -P 7.30933 7.30933 4.32861 0.021758 0.021758 -0.04667 -P 7.30933 4.32861 7.30933 0.021758 -0.04667 0.021758 -P 4.32861 7.30933 7.30933 -0.04667 0.021758 0.021758 -P 1.46792 1.46792 10.25763 -0.009159 -0.009159 0.050171 -P 1.46792 10.25763 1.46792 -0.009159 0.050171 -0.009159 -P 10.25763 1.46792 1.46792 0.050171 -0.009159 -0.009159 -P 1.45427 7.31222 4.40072 -0.005914 -0.042234 -0.033105 -P 1.45427 4.40072 7.31222 -0.005914 -0.033105 -0.042234 -P 7.31222 1.45427 4.40072 -0.042234 -0.005914 -0.033105 -P 4.40072 1.45427 7.31222 -0.033105 -0.005914 -0.042234 -P 7.31222 4.40072 1.45427 -0.042234 -0.033105 -0.005914 -P 4.40072 7.31222 1.45427 -0.033105 -0.042234 -0.005914 -P 10.2297 4.37922 4.37922 0.02127 0.011163 0.011163 -P 4.37922 10.2297 4.37922 0.011163 0.02127 0.011163 -P 4.37922 4.37922 10.2297 0.011163 0.011163 0.02127 -P 1.48558 1.48558 4.39325 0.025815 0.025815 0.017909 -P 1.48558 4.39325 1.48558 0.025815 0.017909 0.025815 -P 4.39325 1.48558 1.48558 0.017909 0.025815 0.025815 -P 4.44462 4.44462 4.44462 0.00183 0.00183 0.00183 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.3920315 stress="0.6048 -0.02096 -0.02096 -0.02096 0.6048 -0.02096 -0.02096 -0.02096 0.6048" pbc="T T T" -In 0.03888 8.80309 8.80309 -0.011544 0.017455 0.017455 -In 8.80309 0.03888 8.80309 0.017455 -0.011544 0.017455 -In 8.80309 8.80309 0.03888 0.017455 0.017455 -0.011544 -In 8.83486 8.83486 5.59424 0.00011 0.00011 -0.007777 -In 8.83486 5.59424 8.83486 0.00011 -0.007777 0.00011 -In 5.59424 8.83486 8.83486 -0.007777 0.00011 0.00011 -In -0.00066 -0.00066 -0.00066 -0.027613 -0.027613 -0.027613 -In 0.04435 0.04435 5.88782 -0.012316 -0.012316 -0.046159 -In 0.04435 5.88782 0.04435 -0.012316 -0.046159 -0.012316 -In 5.88782 0.04435 0.04435 -0.046159 -0.012316 -0.012316 -In 11.67824 5.84896 5.84896 -0.001879 0.002866 0.002866 -In 5.84896 11.67824 5.84896 0.002866 -0.001879 0.002866 -In 5.84896 5.84896 11.67824 0.002866 0.002866 -0.001879 -In 5.92743 5.92743 5.92743 0.004968 0.004968 0.004968 -In 2.91264 0.04327 8.77523 -0.000222 -0.012372 0.027268 -In 2.91264 8.77523 0.04327 -0.000222 0.027268 -0.012372 -In 0.04327 2.91264 8.77523 -0.012372 -0.000222 0.027268 -In 0.04327 8.77523 2.91264 -0.012372 0.027268 -0.000222 -In 8.77523 2.91264 0.04327 0.027268 -0.000222 -0.012372 -In 8.77523 0.04327 2.91264 0.027268 -0.012372 -0.000222 -In 2.89961 8.78826 5.83555 -0.015538 0.01455 -0.01735 -In 2.89961 5.83555 8.78826 -0.015538 -0.01735 0.01455 -In 8.78826 2.89961 5.83555 0.01455 -0.015538 -0.01735 -In 5.83555 2.89961 8.78826 -0.01735 -0.015538 0.01455 -In 8.78826 5.83555 2.89961 0.01455 -0.01735 -0.015538 -In 5.83555 8.78826 2.89961 -0.01735 0.01455 -0.015538 -In 2.92976 2.92976 0.0073 0.005319 0.005319 0.042828 -In 2.92976 0.0073 2.92976 0.005319 0.042828 0.005319 -In 0.0073 2.92976 2.92976 0.042828 0.005319 0.005319 -In 2.95447 2.95447 5.85578 0.001743 0.001743 -0.043708 -In 2.95447 5.85578 2.95447 0.001743 -0.043708 0.001743 -In 5.85578 2.95447 2.95447 -0.043708 0.001743 0.001743 -P 8.10782 8.10782 8.10782 0.014467 0.014467 0.014467 -P 10.24881 10.24881 10.24881 -0.032001 -0.032001 -0.032001 -P 10.21855 7.37582 7.37582 0.033732 -0.0122 -0.0122 -P 7.37582 10.21855 7.37582 -0.0122 0.033732 -0.0122 -P 7.37582 7.37582 10.21855 -0.0122 -0.0122 0.033732 -P 1.48349 10.26061 7.32605 -0.00685 -0.027511 0.002395 -P 1.48349 7.32605 10.26061 -0.00685 0.002395 -0.027511 -P 10.26061 1.48349 7.32605 -0.027511 -0.00685 0.002395 -P 10.26061 7.32605 1.48349 -0.027511 0.002395 -0.00685 -P 7.32605 1.48349 10.26061 0.002395 -0.00685 -0.027511 -P 7.32605 10.26061 1.48349 0.002395 -0.027511 -0.00685 -P 10.33888 10.33888 4.32057 0.001672 0.001672 0.014981 -P 10.33888 4.32057 10.33888 0.001672 0.014981 0.001672 -P 4.32057 10.33888 10.33888 0.014981 0.001672 0.001672 -P 7.31154 7.31154 4.32488 0.005187 0.005187 0.001989 -P 7.31154 4.32488 7.31154 0.005187 0.001989 0.005187 -P 4.32488 7.31154 7.31154 0.001989 0.005187 0.005187 -P 1.46622 1.46622 10.26245 0.013326 0.013326 0.011346 -P 1.46622 10.26245 1.46622 0.013326 0.011346 0.013326 -P 10.26245 1.46622 1.46622 0.011346 0.013326 0.013326 -P 1.45397 7.3075 4.39775 -0.002215 -0.0029 -0.011534 -P 1.45397 4.39775 7.3075 -0.002215 -0.011534 -0.0029 -P 7.3075 1.45397 4.39775 -0.0029 -0.002215 -0.011534 -P 4.39775 1.45397 7.3075 -0.011534 -0.002215 -0.0029 -P 7.3075 4.39775 1.45397 -0.0029 -0.011534 -0.002215 -P 4.39775 7.3075 1.45397 -0.011534 -0.0029 -0.002215 -P 10.23345 4.37944 4.37944 -0.022808 0.024428 0.024428 -P 4.37944 10.23345 4.37944 0.024428 -0.022808 0.024428 -P 4.37944 4.37944 10.23345 0.024428 0.024428 -0.022808 -P 1.48721 1.48721 4.39463 0.025502 0.025502 0.016082 -P 1.48721 4.39463 1.48721 0.025502 0.016082 0.025502 -P 4.39463 1.48721 1.48721 0.016082 0.025502 0.025502 -P 4.4441 4.4441 4.4441 0.011464 0.011464 0.011464 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39479877 stress="0.56825 0.01193 0.01193 0.01193 0.56825 0.01193 0.01193 0.01193 0.56825" pbc="T T T" -In 0.03765 8.80382 8.80382 -0.004238 0.004415 0.004415 -In 8.80382 0.03765 8.80382 0.004415 -0.004238 0.004415 -In 8.80382 8.80382 0.03765 0.004415 0.004415 -0.004238 -In 8.83489 8.83489 5.59552 -0.00729 -0.00729 -0.004484 -In 8.83489 5.59552 8.83489 -0.00729 -0.004484 -0.00729 -In 5.59552 8.83489 8.83489 -0.004484 -0.00729 -0.00729 -In -0.00281 -0.00281 -0.00281 -0.018642 -0.018642 -0.018642 -In 0.04401 0.04401 5.88556 -0.005731 -0.005731 -0.020663 -In 0.04401 5.88556 0.04401 -0.005731 -0.020663 -0.005731 -In 5.88556 0.04401 0.04401 -0.020663 -0.005731 -0.005731 -In 11.67816 5.84988 5.84988 0.00703 -0.003114 -0.003114 -In 5.84988 11.67816 5.84988 -0.003114 0.00703 -0.003114 -In 5.84988 5.84988 11.67816 -0.003114 -0.003114 0.00703 -In 5.92709 5.92709 5.92709 0.018838 0.018838 0.018838 -In 2.91237 0.04279 8.77682 -0.006277 -0.010337 0.010361 -In 2.91237 8.77682 0.04279 -0.006277 0.010361 -0.010337 -In 0.04279 2.91237 8.77682 -0.010337 -0.006277 0.010361 -In 0.04279 8.77682 2.91237 -0.010337 0.010361 -0.006277 -In 8.77682 2.91237 0.04279 0.010361 -0.006277 -0.010337 -In 8.77682 0.04279 2.91237 0.010361 -0.010337 -0.006277 -In 2.89812 8.78895 5.83413 -0.0092 0.000277 -0.008398 -In 2.89812 5.83413 8.78895 -0.0092 -0.008398 0.000277 -In 8.78895 2.89812 5.83413 0.000277 -0.0092 -0.008398 -In 5.83413 2.89812 8.78895 -0.008398 -0.0092 0.000277 -In 8.78895 5.83413 2.89812 0.000277 -0.008398 -0.0092 -In 5.83413 8.78895 2.89812 -0.008398 0.000277 -0.0092 -In 2.93043 2.93043 0.01004 0.013484 0.013484 0.022815 -In 2.93043 0.01004 2.93043 0.013484 0.022815 0.013484 -In 0.01004 2.93043 2.93043 0.022815 0.013484 0.013484 -In 2.95538 2.95538 5.85293 0.003628 0.003628 -0.015152 -In 2.95538 5.85293 2.95538 0.003628 -0.015152 0.003628 -In 5.85293 2.95538 2.95538 -0.015152 0.003628 0.003628 -P 8.10871 8.10871 8.10871 0.014729 0.014729 0.014729 -P 10.24678 10.24678 10.24678 -0.020269 -0.020269 -0.020269 -P 10.22133 7.37492 7.37492 0.017084 -0.003141 -0.003141 -P 7.37492 10.22133 7.37492 -0.003141 0.017084 -0.003141 -P 7.37492 7.37492 10.22133 -0.003141 -0.003141 0.017084 -P 1.48238 10.25894 7.32649 -0.004437 -0.003478 -0.001212 -P 1.48238 7.32649 10.25894 -0.004437 -0.001212 -0.003478 -P 10.25894 1.48238 7.32649 -0.003478 -0.004437 -0.001212 -P 10.25894 7.32649 1.48238 -0.003478 -0.001212 -0.004437 -P 7.32649 1.48238 10.25894 -0.001212 -0.004437 -0.003478 -P 7.32649 10.25894 1.48238 -0.001212 -0.003478 -0.004437 -P 10.33847 10.33847 4.32133 0.001646 0.001646 0.010061 -P 10.33847 4.32133 10.33847 0.001646 0.010061 0.001646 -P 4.32133 10.33847 10.33847 0.010061 0.001646 0.001646 -P 7.31236 7.31236 4.32419 -0.002187 -0.002187 -0.001917 -P 7.31236 4.32419 7.31236 -0.002187 -0.001917 -0.002187 -P 4.32419 7.31236 7.31236 -0.001917 -0.002187 -0.002187 -P 1.46671 1.46671 10.26425 0.010724 0.010724 0.011239 -P 1.46671 10.26425 1.46671 0.010724 0.011239 0.010724 -P 10.26425 1.46671 1.46671 0.011239 0.010724 0.010724 -P 1.45376 7.30627 4.39635 -0.002627 0.004423 -0.011222 -P 1.45376 4.39635 7.30627 -0.002627 -0.011222 0.004423 -P 7.30627 1.45376 4.39635 0.004423 -0.002627 -0.011222 -P 4.39635 1.45376 7.30627 -0.011222 -0.002627 0.004423 -P 7.30627 4.39635 1.45376 0.004423 -0.011222 -0.002627 -P 4.39635 7.30627 1.45376 -0.011222 0.004423 -0.002627 -P 10.2328 4.38107 4.38107 -0.006168 0.006913 0.006913 -P 4.38107 10.2328 4.38107 0.006913 -0.006168 0.006913 -P 4.38107 4.38107 10.2328 0.006913 0.006913 -0.006168 -P 1.48922 1.48922 4.39598 0.008447 0.008447 0.006458 -P 1.48922 4.39598 1.48922 0.008447 0.006458 0.008447 -P 4.39598 1.48922 1.48922 0.006458 0.008447 0.008447 -P 4.44473 4.44473 4.44473 0.011945 0.011945 0.011945 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39546133 stress="0.54187 0.03787 0.03787 0.03787 0.54187 0.03787 0.03787 0.03787 0.54187" pbc="T T T" -In 0.03667 8.8044 8.8044 0.001605 -0.005982 -0.005982 -In 8.8044 0.03667 8.8044 -0.005982 0.001605 -0.005982 -In 8.8044 8.8044 0.03667 -0.005982 -0.005982 0.001605 -In 8.83491 8.83491 5.59653 -0.013192 -0.013192 -0.001818 -In 8.83491 5.59653 8.83491 -0.013192 -0.001818 -0.013192 -In 5.59653 8.83491 8.83491 -0.001818 -0.013192 -0.013192 -In -0.00452 -0.00452 -0.00452 -0.011501 -0.011501 -0.011501 -In 0.04373 0.04373 5.88376 -0.000471 -0.000471 -0.000488 -In 0.04373 5.88376 0.04373 -0.000471 -0.000488 -0.000471 -In 5.88376 0.04373 0.04373 -0.000488 -0.000471 -0.000471 -In 11.6781 5.85061 5.85061 0.014232 -0.007972 -0.007972 -In 5.85061 11.6781 5.85061 -0.007972 0.014232 -0.007972 -In 5.85061 5.85061 11.6781 -0.007972 -0.007972 0.014232 -In 5.92683 5.92683 5.92683 0.029919 0.029919 0.029919 -In 2.91215 0.04241 8.7781 -0.011076 -0.008708 -0.003016 -In 2.91215 8.7781 0.04241 -0.011076 -0.003016 -0.008708 -In 0.04241 2.91215 8.7781 -0.008708 -0.011076 -0.003016 -In 0.04241 8.7781 2.91215 -0.008708 -0.003016 -0.011076 -In 8.7781 2.91215 0.04241 -0.003016 -0.011076 -0.008708 -In 8.7781 0.04241 2.91215 -0.003016 -0.008708 -0.011076 -In 2.89693 8.7895 5.83299 -0.004173 -0.011016 -0.001329 -In 2.89693 5.83299 8.7895 -0.004173 -0.001329 -0.011016 -In 8.7895 2.89693 5.83299 -0.011016 -0.004173 -0.001329 -In 5.83299 2.89693 8.7895 -0.001329 -0.004173 -0.011016 -In 8.7895 5.83299 2.89693 -0.011016 -0.001329 -0.004173 -In 5.83299 8.7895 2.89693 -0.001329 -0.011016 -0.004173 -In 2.93097 2.93097 0.01224 0.019896 0.019896 0.00692 -In 2.93097 0.01224 2.93097 0.019896 0.00692 0.019896 -In 0.01224 2.93097 2.93097 0.00692 0.019896 0.019896 -In 2.95612 2.95612 5.85065 0.005203 0.005203 0.007702 -In 2.95612 5.85065 2.95612 0.005203 0.007702 0.005203 -In 5.85065 2.95612 2.95612 0.007702 0.005203 0.005203 -P 8.10942 8.10942 8.10942 0.01493 0.01493 0.01493 -P 10.24517 10.24517 10.24517 -0.010894 -0.010894 -0.010894 -P 10.22356 7.3742 7.3742 0.003784 0.004162 0.004162 -P 7.3742 10.22356 7.3742 0.004162 0.003784 0.004162 -P 7.3742 7.3742 10.22356 0.004162 0.004162 0.003784 -P 1.48151 10.25762 7.32684 -0.002468 0.015625 -0.004117 -P 1.48151 7.32684 10.25762 -0.002468 -0.004117 0.015625 -P 10.25762 1.48151 7.32684 0.015625 -0.002468 -0.004117 -P 10.25762 7.32684 1.48151 0.015625 -0.004117 -0.002468 -P 7.32684 1.48151 10.25762 -0.004117 -0.002468 0.015625 -P 7.32684 10.25762 1.48151 -0.004117 0.015625 -0.002468 -P 10.33814 10.33814 4.32193 0.001594 0.001594 0.006116 -P 10.33814 4.32193 10.33814 0.001594 0.006116 0.001594 -P 4.32193 10.33814 10.33814 0.006116 0.001594 0.001594 -P 7.31301 7.31301 4.32364 -0.008047 -0.008047 -0.004992 -P 7.31301 4.32364 7.31301 -0.008047 -0.004992 -0.008047 -P 4.32364 7.31301 7.31301 -0.004992 -0.008047 -0.008047 -P 1.4671 1.4671 10.26567 0.008623 0.008623 0.011159 -P 1.4671 10.26567 1.4671 0.008623 0.011159 0.008623 -P 10.26567 1.4671 1.4671 0.011159 0.008623 0.008623 -P 1.45359 7.3053 4.39524 -0.00296 0.010258 -0.010953 -P 1.45359 4.39524 7.3053 -0.00296 -0.010953 0.010258 -P 7.3053 1.45359 4.39524 0.010258 -0.00296 -0.010953 -P 4.39524 1.45359 7.3053 -0.010953 -0.00296 0.010258 -P 7.3053 4.39524 1.45359 0.010258 -0.010953 -0.00296 -P 4.39524 7.3053 1.45359 -0.010953 0.010258 -0.00296 -P 10.23227 4.38238 4.38238 0.006995 -0.006933 -0.006933 -P 4.38238 10.23227 4.38238 -0.006933 0.006995 -0.006933 -P 4.38238 4.38238 10.23227 -0.006933 -0.006933 0.006995 -P 1.49082 1.49082 4.39705 -0.005315 -0.005315 -0.001309 -P 1.49082 4.39705 1.49082 -0.005315 -0.001309 -0.005315 -P 4.39705 1.49082 1.49082 -0.001309 -0.005315 -0.005315 -P 4.44523 4.44523 4.44523 0.012371 0.012371 0.012371 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39647779 stress="0.53714 0.087 0.087 0.087 0.53714 0.087 0.087 0.087 0.53714" pbc="T T T" -In 0.03638 8.80419 8.80419 0.009841 -0.00578 -0.00578 -In 8.80419 0.03638 8.80419 -0.00578 0.009841 -0.00578 -In 8.80419 8.80419 0.03638 -0.00578 -0.00578 0.009841 -In 8.83393 8.83393 5.59681 -0.006836 -0.006836 -0.001372 -In 8.83393 5.59681 8.83393 -0.006836 -0.001372 -0.006836 -In 5.59681 8.83393 8.83393 -0.001372 -0.006836 -0.006836 -In -0.00609 -0.00609 -0.00609 -0.00294 -0.00294 -0.00294 -In 0.04358 0.04358 5.88298 0.001967 0.001967 0.002742 -In 0.04358 5.88298 0.04358 0.001967 0.002742 0.001967 -In 5.88298 0.04358 0.04358 0.002742 0.001967 0.001967 -In 11.67914 5.85031 5.85031 0.013519 -0.006488 -0.006488 -In 5.85031 11.67914 5.85031 -0.006488 0.013519 -0.006488 -In 5.85031 5.85031 11.67914 -0.006488 -0.006488 0.013519 -In 5.92896 5.92896 5.92896 0.021057 0.021057 0.021057 -In 2.91123 0.0416 8.7784 -0.01 -0.002169 0.003738 -In 2.91123 8.7784 0.0416 -0.01 0.003738 -0.002169 -In 0.0416 2.91123 8.7784 -0.002169 -0.01 0.003738 -In 0.0416 8.7784 2.91123 -0.002169 0.003738 -0.01 -In 8.7784 2.91123 0.0416 0.003738 -0.01 -0.002169 -In 8.7784 0.0416 2.91123 0.003738 -0.002169 -0.01 -In 2.89613 8.7889 5.83242 -0.003284 -0.003408 -0.000226 -In 2.89613 5.83242 8.7889 -0.003284 -0.000226 -0.003408 -In 8.7889 2.89613 5.83242 -0.003408 -0.003284 -0.000226 -In 5.83242 2.89613 8.7889 -0.000226 -0.003284 -0.003408 -In 8.7889 5.83242 2.89613 -0.003408 -0.000226 -0.003284 -In 5.83242 8.7889 2.89613 -0.000226 -0.003408 -0.003284 -In 2.93269 2.93269 0.01366 0.009366 0.009366 0.002063 -In 2.93269 0.01366 2.93269 0.009366 0.002063 0.009366 -In 0.01366 2.93269 2.93269 0.002063 0.009366 0.009366 -In 2.95681 2.95681 5.85029 0.00312 0.00312 0.009645 -In 2.95681 5.85029 2.95681 0.00312 0.009645 0.00312 -In 5.85029 2.95681 2.95681 0.009645 0.00312 0.00312 -P 8.11083 8.11083 8.11083 0.013481 0.013481 0.013481 -P 10.24368 10.24368 10.24368 -0.005383 -0.005383 -0.005383 -P 10.22476 7.37421 7.37421 -0.002268 -0.00256 -0.00256 -P 7.37421 10.22476 7.37421 -0.00256 -0.002268 -0.00256 -P 7.37421 7.37421 10.22476 -0.00256 -0.00256 -0.002268 -P 1.48096 10.25824 7.32668 -0.000743 0.005775 -0.005772 -P 1.48096 7.32668 10.25824 -0.000743 -0.005772 0.005775 -P 10.25824 1.48096 7.32668 0.005775 -0.000743 -0.005772 -P 10.25824 7.32668 1.48096 0.005775 -0.005772 -0.000743 -P 7.32668 1.48096 10.25824 -0.005772 -0.000743 0.005775 -P 7.32668 10.25824 1.48096 -0.005772 0.005775 -0.000743 -P 10.33812 10.33812 4.32264 -0.006487 -0.006487 0.001641 -P 10.33812 4.32264 10.33812 -0.006487 0.001641 -0.006487 -P 4.32264 10.33812 10.33812 0.001641 -0.006487 -0.006487 -P 7.31268 7.31268 4.32304 -0.0055 -0.0055 -0.007384 -P 7.31268 4.32304 7.31268 -0.0055 -0.007384 -0.0055 -P 4.32304 7.31268 7.31268 -0.007384 -0.0055 -0.0055 -P 1.46791 1.46791 10.26711 0.00509 0.00509 0.008764 -P 1.46791 10.26711 1.46791 0.00509 0.008764 0.00509 -P 10.26711 1.46791 1.46791 0.008764 0.00509 0.00509 -P 1.4533 7.30567 4.39395 -0.004048 0.006722 -0.007098 -P 1.4533 4.39395 7.30567 -0.004048 -0.007098 0.006722 -P 7.30567 1.4533 4.39395 0.006722 -0.004048 -0.007098 -P 4.39395 1.4533 7.30567 -0.007098 -0.004048 0.006722 -P 7.30567 4.39395 1.4533 0.006722 -0.007098 -0.004048 -P 4.39395 7.30567 1.4533 -0.007098 0.006722 -0.004048 -P 10.23258 4.3824 4.3824 -0.001022 -0.002271 -0.002271 -P 4.3824 10.23258 4.3824 -0.002271 -0.001022 -0.002271 -P 4.3824 4.3824 10.23258 -0.002271 -0.002271 -0.001022 -P 1.49108 1.49108 4.39739 -0.002875 -0.002875 0.002296 -P 1.49108 4.39739 1.49108 -0.002875 0.002296 -0.002875 -P 4.39739 1.49108 1.49108 0.002296 -0.002875 -0.002875 -P 4.44637 4.44637 4.44637 0.014859 0.014859 0.014859 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.39704488 stress="0.53343 0.15774 0.15774 0.15774 0.53343 0.15774 0.15774 0.15774 0.53343" pbc="T T T" -In 0.03596 8.80388 8.80388 0.021941 -0.005561 -0.005561 -In 8.80388 0.03596 8.80388 -0.005561 0.021941 -0.005561 -In 8.80388 8.80388 0.03596 -0.005561 -0.005561 0.021941 -In 8.83248 8.83248 5.59723 0.002501 0.002501 -0.00064 -In 8.83248 5.59723 8.83248 0.002501 -0.00064 0.002501 -In 5.59723 8.83248 8.83248 -0.00064 0.002501 0.002501 -In -0.00841 -0.00841 -0.00841 0.009652 0.009652 0.009652 -In 0.04336 0.04336 5.88182 0.005574 0.005574 0.007327 -In 0.04336 5.88182 0.04336 0.005574 0.007327 0.005574 -In 5.88182 0.04336 0.04336 0.007327 0.005574 0.005574 -In 11.68068 5.84987 5.84987 0.012613 -0.004342 -0.004342 -In 5.84987 11.68068 5.84987 -0.004342 0.012613 -0.004342 -In 5.84987 5.84987 11.68068 -0.004342 -0.004342 0.012613 -In 5.93211 5.93211 5.93211 0.008403 0.008403 0.008403 -In 2.90987 0.04041 8.77884 -0.008593 0.007281 0.013798 -In 2.90987 8.77884 0.04041 -0.008593 0.013798 0.007281 -In 0.04041 2.90987 8.77884 0.007281 -0.008593 0.013798 -In 0.04041 8.77884 2.90987 0.007281 0.013798 -0.008593 -In 8.77884 2.90987 0.04041 0.013798 -0.008593 0.007281 -In 8.77884 0.04041 2.90987 0.013798 0.007281 -0.008593 -In 2.89494 8.78802 5.83158 -0.002129 0.007595 0.001325 -In 2.89494 5.83158 8.78802 -0.002129 0.001325 0.007595 -In 8.78802 2.89494 5.83158 0.007595 -0.002129 0.001325 -In 5.83158 2.89494 8.78802 0.001325 -0.002129 0.007595 -In 8.78802 5.83158 2.89494 0.007595 0.001325 -0.002129 -In 5.83158 8.78802 2.89494 0.001325 0.007595 -0.002129 -In 2.93523 2.93523 0.01577 -0.005969 -0.005969 -0.00495 -In 2.93523 0.01577 2.93523 -0.005969 -0.00495 -0.005969 -In 0.01577 2.93523 2.93523 -0.00495 -0.005969 -0.005969 -In 2.95784 2.95784 5.84975 0.000222 0.000222 0.012587 -In 2.95784 5.84975 2.95784 0.000222 0.012587 0.000222 -In 5.84975 2.95784 2.95784 0.012587 0.000222 0.000222 -P 8.11291 8.11291 8.11291 0.011323 0.011323 0.011323 -P 10.24149 10.24149 10.24149 0.002747 0.002747 0.002747 -P 10.22654 7.37423 7.37423 -0.011224 -0.012448 -0.012448 -P 7.37423 10.22654 7.37423 -0.012448 -0.011224 -0.012448 -P 7.37423 7.37423 10.22654 -0.012448 -0.012448 -0.011224 -P 1.48015 10.25916 7.32644 0.001801 -0.00868 -0.008157 -P 1.48015 7.32644 10.25916 0.001801 -0.008157 -0.00868 -P 10.25916 1.48015 7.32644 -0.00868 0.001801 -0.008157 -P 10.25916 7.32644 1.48015 -0.00868 -0.008157 0.001801 -P 7.32644 1.48015 10.25916 -0.008157 0.001801 -0.00868 -P 7.32644 10.25916 1.48015 -0.008157 -0.00868 0.001801 -P 10.33809 10.33809 4.32369 -0.018342 -0.018342 -0.005024 -P 10.33809 4.32369 10.33809 -0.018342 -0.005024 -0.018342 -P 4.32369 10.33809 10.33809 -0.005024 -0.018342 -0.018342 -P 7.31219 7.31219 4.32215 -0.001754 -0.001754 -0.010795 -P 7.31219 4.32215 7.31219 -0.001754 -0.010795 -0.001754 -P 4.32215 7.31219 7.31219 -0.010795 -0.001754 -0.001754 -P 1.4691 1.4691 10.26921 -0.000233 -0.000233 0.005106 -P 1.4691 10.26921 1.4691 -0.000233 0.005106 -0.000233 -P 10.26921 1.4691 1.4691 0.005106 -0.000233 -0.000233 -P 1.45287 7.30621 4.39206 -0.005582 0.001509 -0.001353 -P 1.45287 4.39206 7.30621 -0.005582 -0.001353 0.001509 -P 7.30621 1.45287 4.39206 0.001509 -0.005582 -0.001353 -P 4.39206 1.45287 7.30621 -0.001353 -0.005582 0.001509 -P 7.30621 4.39206 1.45287 0.001509 -0.001353 -0.005582 -P 4.39206 7.30621 1.45287 -0.001353 0.001509 -0.005582 -P 10.23303 4.38242 4.38242 -0.012738 0.004603 0.004603 -P 4.38242 10.23303 4.38242 0.004603 -0.012738 0.004603 -P 4.38242 4.38242 10.23303 0.004603 0.004603 -0.012738 -P 1.49147 1.49147 4.3979 0.000757 0.000757 0.007607 -P 1.49147 4.3979 1.49147 0.000757 0.007607 0.000757 -P 4.3979 1.49147 1.49147 0.007607 0.000757 0.000757 -P 4.44805 4.44805 4.44805 0.018423 0.018423 0.018423 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73707075 stress="-1.89415 1.25554 1.25554 1.25554 -1.89415 1.25554 1.25554 1.25554 -1.89415" pbc="T T T" -In 11.19544 8.19227 8.19227 -0.07054 0.017338 0.017338 -In 8.19227 11.19544 8.19227 0.017338 -0.07054 0.017338 -In 8.19227 8.19227 11.19544 0.017338 0.017338 -0.07054 -In 8.20407 8.20407 5.29252 -0.016421 -0.016421 0.040801 -In 8.20407 5.29252 8.20407 -0.016421 0.040801 -0.016421 -In 5.29252 8.20407 8.20407 0.040801 -0.016421 -0.016421 -In 11.34071 11.34071 11.34071 0.01086 0.01086 0.01086 -In 11.11911 11.11911 5.24687 0.016819 0.016819 0.024133 -In 11.11911 5.24687 11.11911 0.016819 0.024133 0.016819 -In 5.24687 11.11911 11.11911 0.024133 0.016819 0.016819 -In 11.11433 5.18454 5.18454 0.020807 0.043202 0.043202 -In 5.18454 11.11433 5.18454 0.043202 0.020807 0.043202 -In 5.18454 5.18454 11.11433 0.043202 0.043202 0.020807 -In 5.26968 5.26968 5.26968 -0.015333 -0.015333 -0.015333 -In 2.3576 11.12304 8.20039 -0.055106 0.060826 -0.03134 -In 2.3576 8.20039 11.12304 -0.055106 -0.03134 0.060826 -In 11.12304 2.3576 8.20039 0.060826 -0.055106 -0.03134 -In 11.12304 8.20039 2.3576 0.060826 -0.03134 -0.055106 -In 8.20039 2.3576 11.12304 -0.03134 -0.055106 0.060826 -In 8.20039 11.12304 2.3576 -0.03134 0.060826 -0.055106 -In 2.3313 8.17976 5.25875 -0.032137 -0.060064 0.064774 -In 2.3313 5.25875 8.17976 -0.032137 0.064774 -0.060064 -In 8.17976 2.3313 5.25875 -0.060064 -0.032137 0.064774 -In 5.25875 2.3313 8.17976 0.064774 -0.032137 -0.060064 -In 8.17976 5.25875 2.3313 -0.060064 0.064774 -0.032137 -In 5.25875 8.17976 2.3313 0.064774 -0.060064 -0.032137 -In 2.39021 2.39021 11.13602 -0.386449 -0.386449 0.274356 -In 2.39021 11.13602 2.39021 -0.386449 0.274356 -0.386449 -In 11.13602 2.39021 2.39021 0.274356 -0.386449 -0.386449 -In 2.34192 2.34192 5.26749 0.001013 0.001013 -0.046492 -In 2.34192 5.26749 2.34192 0.001013 -0.046492 0.001013 -In 5.26749 2.34192 2.34192 -0.046492 0.001013 0.001013 -P 8.58072 8.58072 8.58072 0.036838 0.036838 0.036838 -P 9.88956 9.88956 9.88956 -0.048012 -0.048012 -0.048012 -P 9.72827 6.66564 6.66564 -0.024437 0.015007 0.015007 -P 6.66564 9.72827 6.66564 0.015007 -0.024437 0.015007 -P 6.66564 6.66564 9.72827 0.015007 0.015007 -0.024437 -P 0.88927 9.68321 6.71935 -0.000938 -0.011222 -0.017998 -P 0.88927 6.71935 9.68321 -0.000938 -0.017998 -0.011222 -P 9.68321 0.88927 6.71935 -0.011222 -0.000938 -0.017998 -P 9.68321 6.71935 0.88927 -0.011222 -0.017998 -0.000938 -P 6.71935 0.88927 9.68321 -0.017998 -0.000938 -0.011222 -P 6.71935 9.68321 0.88927 -0.017998 -0.011222 -0.000938 -P 9.65475 9.65475 3.79956 0.00379 0.00379 0.084283 -P 9.65475 3.79956 9.65475 0.00379 0.084283 0.00379 -P 3.79956 9.65475 9.65475 0.084283 0.00379 0.00379 -P 6.73724 6.73724 3.81398 0.004621 0.004621 -0.043861 -P 6.73724 3.81398 6.73724 0.004621 -0.043861 0.004621 -P 3.81398 6.73724 6.73724 -0.043861 0.004621 0.004621 -P 0.94189 0.94189 9.65257 -0.06289 -0.06289 0.006418 -P 0.94189 9.65257 0.94189 -0.06289 0.006418 -0.06289 -P 9.65257 0.94189 0.94189 0.006418 -0.06289 -0.06289 -P 0.87911 6.71122 3.78938 -0.071226 0.014109 0.091505 -P 0.87911 3.78938 6.71122 -0.071226 0.091505 0.014109 -P 6.71122 0.87911 3.78938 0.014109 -0.071226 0.091505 -P 3.78938 0.87911 6.71122 0.091505 -0.071226 0.014109 -P 6.71122 3.78938 0.87911 0.014109 0.091505 -0.071226 -P 3.78938 6.71122 0.87911 0.091505 0.014109 -0.071226 -P 9.63641 3.74631 3.74631 -0.323883 0.378143 0.378143 -P 3.74631 9.63641 3.74631 0.378143 -0.323883 0.378143 -P 3.74631 3.74631 9.63641 0.378143 0.378143 -0.323883 -P 0.8813 0.8813 3.79976 0.031138 0.031138 0.080797 -P 0.8813 3.79976 0.8813 0.031138 0.080797 0.031138 -P 3.79976 0.8813 0.8813 0.080797 0.031138 0.031138 -P 3.8053 3.8053 3.8053 0.000278 0.000278 0.000278 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82539387 stress="-2.0164 1.85726 1.85726 1.85726 -2.0164 1.85726 1.85726 1.85726 -2.0164" pbc="T T T" -In 11.18664 8.1988 8.1988 0.003124 0.006096 0.006096 -In 8.1988 11.18664 8.1988 0.006096 0.003124 0.006096 -In 8.1988 8.1988 11.18664 0.006096 0.006096 0.003124 -In 8.20102 8.20102 5.29506 -0.000296 -0.000296 8.0e-5 -In 8.20102 5.29506 8.20102 -0.000296 8.0e-5 -0.000296 -In 5.29506 8.20102 8.20102 8.0e-5 -0.000296 -0.000296 -In 11.32946 11.32946 11.32946 0.005223 0.005223 0.005223 -In 11.12157 11.12157 5.25332 0.010293 0.010293 -0.007003 -In 11.12157 5.25332 11.12157 0.010293 -0.007003 0.010293 -In 5.25332 11.12157 11.12157 -0.007003 0.010293 0.010293 -In 11.10646 5.19779 5.19779 -0.00107 0.002555 0.002555 -In 5.19779 11.10646 5.19779 0.002555 -0.00107 0.002555 -In 5.19779 5.19779 11.10646 0.002555 0.002555 -0.00107 -In 5.26834 5.26834 5.26834 0.001483 0.001483 0.001483 -In 2.35765 11.12177 8.19385 0.003621 0.002288 0.000717 -In 2.35765 8.19385 11.12177 0.003621 0.000717 0.002288 -In 11.12177 2.35765 8.19385 0.002288 0.003621 0.000717 -In 11.12177 8.19385 2.35765 0.002288 0.000717 0.003621 -In 8.19385 2.35765 11.12177 0.000717 0.003621 0.002288 -In 8.19385 11.12177 2.35765 0.000717 0.002288 0.003621 -In 2.32957 8.17278 5.27149 -0.003577 -0.003531 -0.003458 -In 2.32957 5.27149 8.17278 -0.003577 -0.003458 -0.003531 -In 8.17278 2.32957 5.27149 -0.003531 -0.003577 -0.003458 -In 5.27149 2.32957 8.17278 -0.003458 -0.003577 -0.003531 -In 8.17278 5.27149 2.32957 -0.003531 -0.003458 -0.003577 -In 5.27149 8.17278 2.32957 -0.003458 -0.003531 -0.003577 -In 2.36127 2.36127 11.13494 -0.001968 -0.001968 0.001566 -In 2.36127 11.13494 2.36127 -0.001968 0.001566 -0.001968 -In 11.13494 2.36127 2.36127 0.001566 -0.001968 -0.001968 -In 2.34852 2.34852 5.27533 -0.003396 -0.003396 0.000413 -In 2.34852 5.27533 2.34852 -0.003396 0.000413 -0.003396 -In 5.27533 2.34852 2.34852 0.000413 -0.003396 -0.003396 -P 8.57675 8.57675 8.57675 -0.007256 -0.007256 -0.007256 -P 9.88298 9.88298 9.88298 -0.023578 -0.023578 -0.023578 -P 9.72123 6.67584 6.67584 0.003635 0.000415 0.000415 -P 6.67584 9.72123 6.67584 0.000415 0.003635 0.000415 -P 6.67584 6.67584 9.72123 0.000415 0.000415 0.003635 -P 0.88623 9.67907 6.72184 0.002754 0.005925 -0.006422 -P 0.88623 6.72184 9.67907 0.002754 -0.006422 0.005925 -P 9.67907 0.88623 6.72184 0.005925 0.002754 -0.006422 -P 9.67907 6.72184 0.88623 0.005925 -0.006422 0.002754 -P 6.72184 0.88623 9.67907 -0.006422 0.002754 0.005925 -P 6.72184 9.67907 0.88623 -0.006422 0.005925 0.002754 -P 9.65531 9.65531 3.80908 0.007485 0.007485 0.001513 -P 9.65531 3.80908 9.65531 0.007485 0.001513 0.007485 -P 3.80908 9.65531 9.65531 0.001513 0.007485 0.007485 -P 6.7371 6.7371 3.81403 0.002312 0.002312 -0.000551 -P 6.7371 3.81403 6.7371 0.002312 -0.000551 0.002312 -P 3.81403 6.7371 6.7371 -0.000551 0.002312 0.002312 -P 0.92373 0.92373 9.64207 -0.004864 -0.004864 -0.001913 -P 0.92373 9.64207 0.92373 -0.004864 -0.001913 -0.004864 -P 9.64207 0.92373 0.92373 -0.001913 -0.004864 -0.004864 -P 0.87144 6.71371 3.80294 0.003015 -0.005043 0.003499 -P 0.87144 3.80294 6.71371 0.003015 0.003499 -0.005043 -P 6.71371 0.87144 3.80294 -0.005043 0.003015 0.003499 -P 3.80294 0.87144 6.71371 0.003499 0.003015 -0.005043 -P 6.71371 3.80294 0.87144 -0.005043 0.003499 0.003015 -P 3.80294 6.71371 0.87144 0.003499 -0.005043 0.003015 -P 9.61602 3.77135 3.77135 0.008714 -0.005454 -0.005454 -P 3.77135 9.61602 3.77135 -0.005454 0.008714 -0.005454 -P 3.77135 3.77135 9.61602 -0.005454 -0.005454 0.008714 -P 0.88648 0.88648 3.81112 -0.000745 -0.000745 -0.005005 -P 0.88648 3.81112 0.88648 -0.000745 -0.005005 -0.000745 -P 3.81112 0.88648 0.88648 -0.005005 -0.000745 -0.000745 -P 3.80737 3.80737 3.80737 -0.003814 -0.003814 -0.003814 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82556106 stress="-2.00683 1.85787 1.85787 1.85787 -2.00683 1.85787 1.85787 1.85787 -2.00683" pbc="T T T" -In 11.18634 8.19981 8.19981 0.015534 0.00368 0.00368 -In 8.19981 11.18634 8.19981 0.00368 0.015534 0.00368 -In 8.19981 8.19981 11.18634 0.00368 0.00368 0.015534 -In 8.20102 8.20102 5.29455 0.000538 0.000538 0.002155 -In 8.20102 5.29455 8.20102 0.000538 0.002155 0.000538 -In 5.29455 8.20102 8.20102 0.002155 0.000538 0.000538 -In 11.32893 11.32893 11.32893 -0.000739 -0.000739 -0.000739 -In 11.12278 11.12278 5.253 0.00865 0.00865 -0.006813 -In 11.12278 5.253 11.12278 0.00865 -0.006813 0.00865 -In 5.253 11.12278 11.12278 -0.006813 0.00865 0.00865 -In 11.10466 5.19855 5.19855 0.00416 0.000991 0.000991 -In 5.19855 11.10466 5.19855 0.000991 0.00416 0.000991 -In 5.19855 5.19855 11.10466 0.000991 0.000991 0.00416 -In 5.26856 5.26856 5.26856 -0.000863 -0.000863 -0.000863 -In 2.35842 11.12092 8.19315 0.004149 0.006067 0.004232 -In 2.35842 8.19315 11.12092 0.004149 0.004232 0.006067 -In 11.12092 2.35842 8.19315 0.006067 0.004149 0.004232 -In 11.12092 8.19315 2.35842 0.006067 0.004232 0.004149 -In 8.19315 2.35842 11.12092 0.004232 0.004149 0.006067 -In 8.19315 11.12092 2.35842 0.004232 0.006067 0.004149 -In 2.33024 8.17305 5.27239 -0.009804 -0.004099 -0.013622 -In 2.33024 5.27239 8.17305 -0.009804 -0.013622 -0.004099 -In 8.17305 2.33024 5.27239 -0.004099 -0.009804 -0.013622 -In 5.27239 2.33024 8.17305 -0.013622 -0.009804 -0.004099 -In 8.17305 5.27239 2.33024 -0.004099 -0.013622 -0.009804 -In 5.27239 8.17305 2.33024 -0.013622 -0.004099 -0.009804 -In 2.35995 2.35995 11.13353 0.004297 0.004297 0.007085 -In 2.35995 11.13353 2.35995 0.004297 0.007085 0.004297 -In 11.13353 2.35995 2.35995 0.007085 0.004297 0.004297 -In 2.34832 2.34832 5.27584 -0.000337 -0.000337 0.004403 -In 2.34832 5.27584 2.34832 -0.000337 0.004403 -0.000337 -In 5.27584 2.34832 2.34832 0.004403 -0.000337 -0.000337 -P 8.57453 8.57453 8.57453 -0.014838 -0.014838 -0.014838 -P 9.88036 9.88036 9.88036 -0.002761 -0.002761 -0.002761 -P 9.72098 6.67745 6.67745 0.001385 -0.004645 -0.004645 -P 6.67745 9.72098 6.67745 -0.004645 0.001385 -0.004645 -P 6.67745 6.67745 9.72098 -0.004645 -0.004645 0.001385 -P 0.88659 9.67926 6.72146 -0.001743 0.00443 -0.00237 -P 0.88659 6.72146 9.67926 -0.001743 -0.00237 0.00443 -P 9.67926 0.88659 6.72146 0.00443 -0.001743 -0.00237 -P 9.67926 6.72146 0.88659 0.00443 -0.00237 -0.001743 -P 6.72146 0.88659 9.67926 -0.00237 -0.001743 0.00443 -P 6.72146 9.67926 0.88659 -0.00237 0.00443 -0.001743 -P 9.65584 9.65584 3.81 0.006946 0.006946 -0.002021 -P 9.65584 3.81 9.65584 0.006946 -0.002021 0.006946 -P 3.81 9.65584 9.65584 -0.002021 0.006946 0.006946 -P 6.73713 6.73713 3.81349 0.003042 0.003042 0.010483 -P 6.73713 3.81349 6.73713 0.003042 0.010483 0.003042 -P 3.81349 6.73713 6.73713 0.010483 0.003042 0.003042 -P 0.92343 0.92343 9.6404 -0.01289 -0.01289 0.001147 -P 0.92343 9.6404 0.92343 -0.01289 0.001147 -0.01289 -P 9.6404 0.92343 0.92343 0.001147 -0.01289 -0.01289 -P 0.87065 6.71409 3.80421 0.010826 -0.008881 -0.000872 -P 0.87065 3.80421 6.71409 0.010826 -0.000872 -0.008881 -P 6.71409 0.87065 3.80421 -0.008881 0.010826 -0.000872 -P 3.80421 0.87065 6.71409 -0.000872 0.010826 -0.008881 -P 6.71409 3.80421 0.87065 -0.008881 -0.000872 0.010826 -P 3.80421 6.71409 0.87065 -0.000872 -0.008881 0.010826 -P 9.616 3.77113 3.77113 0.008128 -0.00479 -0.00479 -P 3.77113 9.616 3.77113 -0.00479 0.008128 -0.00479 -P 3.77113 3.77113 9.616 -0.00479 -0.00479 0.008128 -P 0.887 0.887 3.8101 -0.002712 -0.002712 -0.0046 -P 0.887 3.8101 0.887 -0.002712 -0.0046 -0.002712 -P 3.8101 0.887 0.887 -0.0046 -0.002712 -0.002712 -P 3.8075 3.8075 3.8075 -0.00401 -0.00401 -0.00401 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82605338 stress="-2.02721 1.80156 1.80156 1.80156 -2.02721 1.80156 1.80156 1.80156 -2.02721" pbc="T T T" -In 11.18752 8.20095 8.20095 0.00897 0.001968 0.001968 -In 8.20095 11.18752 8.20095 0.001968 0.00897 0.001968 -In 8.20095 8.20095 11.18752 0.001968 0.001968 0.00897 -In 8.20106 8.20106 5.29435 0.00552 0.00552 0.001197 -In 8.20106 5.29435 8.20106 0.00552 0.001197 0.00552 -In 5.29435 8.20106 8.20106 0.001197 0.00552 0.00552 -In 11.32843 11.32843 11.32843 -0.009201 -0.009201 -0.009201 -In 11.12454 11.12454 5.25212 0.002555 0.002555 -0.00132 -In 11.12454 5.25212 11.12454 0.002555 -0.00132 0.002555 -In 5.25212 11.12454 11.12454 -0.00132 0.002555 0.002555 -In 11.10361 5.19925 5.19925 0.004986 -0.003123 -0.003123 -In 5.19925 11.10361 5.19925 -0.003123 0.004986 -0.003123 -In 5.19925 5.19925 11.10361 -0.003123 -0.003123 0.004986 -In 5.26865 5.26865 5.26865 -0.003054 -0.003054 -0.003054 -In 2.35941 11.1208 8.19298 0.003488 0.006162 0.000681 -In 2.35941 8.19298 11.1208 0.003488 0.000681 0.006162 -In 11.1208 2.35941 8.19298 0.006162 0.003488 0.000681 -In 11.1208 8.19298 2.35941 0.006162 0.000681 0.003488 -In 8.19298 2.35941 11.1208 0.000681 0.003488 0.006162 -In 8.19298 11.1208 2.35941 0.000681 0.006162 0.003488 -In 2.32988 8.17288 5.27186 -0.002921 -0.000579 -0.007898 -In 2.32988 5.27186 8.17288 -0.002921 -0.007898 -0.000579 -In 8.17288 2.32988 5.27186 -0.000579 -0.002921 -0.007898 -In 5.27186 2.32988 8.17288 -0.007898 -0.002921 -0.000579 -In 8.17288 5.27186 2.32988 -0.000579 -0.007898 -0.002921 -In 5.27186 8.17288 2.32988 -0.007898 -0.000579 -0.002921 -In 2.35929 2.35929 11.13304 -0.001746 -0.001746 0.00211 -In 2.35929 11.13304 2.35929 -0.001746 0.00211 -0.001746 -In 11.13304 2.35929 2.35929 0.00211 -0.001746 -0.001746 -In 2.34814 2.34814 5.27665 0.000989 0.000989 -0.004563 -In 2.34814 5.27665 2.34814 0.000989 -0.004563 0.000989 -In 5.27665 2.34814 2.34814 -0.004563 0.000989 0.000989 -P 8.5714 8.5714 8.5714 -0.007934 -0.007934 -0.007934 -P 9.87801 9.87801 9.87801 0.000532 0.000532 0.000532 -P 9.72092 6.67831 6.67831 0.003507 -0.000763 -0.000763 -P 6.67831 9.72092 6.67831 -0.000763 0.003507 -0.000763 -P 6.67831 6.67831 9.72092 -0.000763 -0.000763 0.003507 -P 0.88672 9.67982 6.72094 0.002537 0.003086 -0.001189 -P 0.88672 6.72094 9.67982 0.002537 -0.001189 0.003086 -P 9.67982 0.88672 6.72094 0.003086 0.002537 -0.001189 -P 9.67982 6.72094 0.88672 0.003086 -0.001189 0.002537 -P 6.72094 0.88672 9.67982 -0.001189 0.002537 0.003086 -P 6.72094 9.67982 0.88672 -0.001189 0.003086 0.002537 -P 9.65689 9.65689 3.81056 0.002315 0.002315 0.0003 -P 9.65689 3.81056 9.65689 0.002315 0.0003 0.002315 -P 3.81056 9.65689 9.65689 0.0003 0.002315 0.002315 -P 6.73744 6.73744 3.81401 0.00093 0.00093 0.002315 -P 6.73744 3.81401 6.73744 0.00093 0.002315 0.00093 -P 3.81401 6.73744 6.73744 0.002315 0.00093 0.00093 -P 0.92201 0.92201 9.63916 -0.005156 -0.005156 0.006274 -P 0.92201 9.63916 0.92201 -0.005156 0.006274 -0.005156 -P 9.63916 0.92201 0.92201 0.006274 -0.005156 -0.005156 -P 0.87101 6.71357 3.80514 0.00386 -0.007137 -0.007826 -P 0.87101 3.80514 6.71357 0.00386 -0.007826 -0.007137 -P 6.71357 0.87101 3.80514 -0.007137 0.00386 -0.007826 -P 3.80514 0.87101 6.71357 -0.007826 0.00386 -0.007137 -P 6.71357 3.80514 0.87101 -0.007137 -0.007826 0.00386 -P 3.80514 6.71357 0.87101 -0.007826 -0.007137 0.00386 -P 9.61673 3.77052 3.77052 0.001891 -0.000532 -0.000532 -P 3.77052 9.61673 3.77052 -0.000532 0.001891 -0.000532 -P 3.77052 3.77052 9.61673 -0.000532 -0.000532 0.001891 -P 0.88716 0.88716 3.80886 0.00358 0.00358 -0.00142 -P 0.88716 3.80886 0.88716 0.00358 -0.00142 0.00358 -P 3.80886 0.88716 0.88716 -0.00142 0.00358 0.00358 -P 3.80723 3.80723 3.80723 -0.00219 -0.00219 -0.00219 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82611879 stress="-2.02584 1.77806 1.77806 1.77806 -2.02584 1.77806 1.77806 1.77806 -2.02584" pbc="T T T" -In 11.18805 8.20146 8.20146 0.005822 0.000661 0.000661 -In 8.20146 11.18805 8.20146 0.000661 0.005822 0.000661 -In 8.20146 8.20146 11.18805 0.000661 0.000661 0.005822 -In 8.20109 8.20109 5.29426 0.007709 0.007709 0.00096 -In 8.20109 5.29426 8.20109 0.007709 0.00096 0.007709 -In 5.29426 8.20109 8.20109 0.00096 0.007709 0.007709 -In 11.32822 11.32822 11.32822 -0.012704 -0.012704 -0.012704 -In 11.12532 11.12532 5.25173 -0.000747 -0.000747 0.001457 -In 11.12532 5.25173 11.12532 -0.000747 0.001457 -0.000747 -In 5.25173 11.12532 11.12532 0.001457 -0.000747 -0.000747 -In 11.10315 5.19956 5.19956 0.005807 -0.00523 -0.00523 -In 5.19956 11.10315 5.19956 -0.00523 0.005807 -0.00523 -In 5.19956 5.19956 11.10315 -0.00523 -0.00523 0.005807 -In 5.2687 5.2687 5.2687 -0.00406 -0.00406 -0.00406 -In 2.35985 11.12075 8.19291 0.002714 0.006366 -0.000718 -In 2.35985 8.19291 11.12075 0.002714 -0.000718 0.006366 -In 11.12075 2.35985 8.19291 0.006366 0.002714 -0.000718 -In 11.12075 8.19291 2.35985 0.006366 -0.000718 0.002714 -In 8.19291 2.35985 11.12075 -0.000718 0.002714 0.006366 -In 8.19291 11.12075 2.35985 -0.000718 0.006366 0.002714 -In 2.32972 8.17281 5.27163 0.000314 0.001044 -0.005163 -In 2.32972 5.27163 8.17281 0.000314 -0.005163 0.001044 -In 8.17281 2.32972 5.27163 0.001044 0.000314 -0.005163 -In 5.27163 2.32972 8.17281 -0.005163 0.000314 0.001044 -In 8.17281 5.27163 2.32972 0.001044 -0.005163 0.000314 -In 5.27163 8.17281 2.32972 -0.005163 0.001044 0.000314 -In 2.359 2.359 11.13283 -0.004127 -0.004127 8.1e-5 -In 2.359 11.13283 2.359 -0.004127 8.1e-5 -0.004127 -In 11.13283 2.359 2.359 8.1e-5 -0.004127 -0.004127 -In 2.34806 2.34806 5.277 0.00174 0.00174 -0.00897 -In 2.34806 5.277 2.34806 0.00174 -0.00897 0.00174 -In 5.277 2.34806 2.34806 -0.00897 0.00174 0.00174 -P 8.57001 8.57001 8.57001 -0.004841 -0.004841 -0.004841 -P 9.87696 9.87696 9.87696 0.001982 0.001982 0.001982 -P 9.72089 6.67869 6.67869 0.004436 0.000955 0.000955 -P 6.67869 9.72089 6.67869 0.000955 0.004436 0.000955 -P 6.67869 6.67869 9.72089 0.000955 0.000955 0.004436 -P 0.88678 9.68006 6.72071 0.004451 0.002515 -0.000633 -P 0.88678 6.72071 9.68006 0.004451 -0.000633 0.002515 -P 9.68006 0.88678 6.72071 0.002515 0.004451 -0.000633 -P 9.68006 6.72071 0.88678 0.002515 -0.000633 0.004451 -P 6.72071 0.88678 9.68006 -0.000633 0.004451 0.002515 -P 6.72071 9.68006 0.88678 -0.000633 0.002515 0.004451 -P 9.65736 9.65736 3.8108 0.000276 0.000276 0.001292 -P 9.65736 3.8108 9.65736 0.000276 0.001292 0.000276 -P 3.8108 9.65736 9.65736 0.001292 0.000276 0.000276 -P 6.73757 6.73757 3.81424 -5.0e-6 -5.0e-6 -0.001248 -P 6.73757 3.81424 6.73757 -5.0e-6 -0.001248 -5.0e-6 -P 3.81424 6.73757 6.73757 -0.001248 -5.0e-6 -5.0e-6 -P 0.92138 0.92138 9.63861 -0.001691 -0.001691 0.008616 -P 0.92138 9.63861 0.92138 -0.001691 0.008616 -0.001691 -P 9.63861 0.92138 0.92138 0.008616 -0.001691 -0.001691 -P 0.87117 6.71334 3.80556 0.000817 -0.006281 -0.01089 -P 0.87117 3.80556 6.71334 0.000817 -0.01089 -0.006281 -P 6.71334 0.87117 3.80556 -0.006281 0.000817 -0.01089 -P 3.80556 0.87117 6.71334 -0.01089 0.000817 -0.006281 -P 6.71334 3.80556 0.87117 -0.006281 -0.01089 0.000817 -P 3.80556 6.71334 0.87117 -0.01089 -0.006281 0.000817 -P 9.61706 3.77025 3.77025 -0.000863 0.001348 0.001348 -P 3.77025 9.61706 3.77025 0.001348 -0.000863 0.001348 -P 3.77025 3.77025 9.61706 0.001348 0.001348 -0.000863 -P 0.88724 0.88724 3.8083 0.00633 0.00633 5.8e-5 -P 0.88724 3.8083 0.88724 0.00633 5.8e-5 0.00633 -P 3.8083 0.88724 0.88724 5.8e-5 0.00633 0.00633 -P 3.80711 3.80711 3.80711 -0.001334 -0.001334 -0.001334 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82645227 stress="-2.03918 1.7571 1.7571 1.7571 -2.03918 1.7571 1.7571 1.7571 -2.03918" pbc="T T T" -In 11.18901 8.20189 8.20189 0.001683 0.000455 0.000455 -In 8.20189 11.18901 8.20189 0.000455 0.001683 0.000455 -In 8.20189 8.20189 11.18901 0.000455 0.000455 0.001683 -In 8.20187 8.20187 5.29429 0.00251 0.00251 0.001558 -In 8.20187 5.29429 8.20187 0.00251 0.001558 0.00251 -In 5.29429 8.20187 8.20187 0.001558 0.00251 0.00251 -In 11.32679 11.32679 11.32679 -0.007674 -0.007674 -0.007674 -In 11.12581 11.12581 5.2516 0.001123 0.001123 0.001717 -In 11.12581 5.2516 11.12581 0.001123 0.001717 0.001123 -In 5.2516 11.12581 11.12581 0.001717 0.001123 0.001123 -In 11.10339 5.19926 5.19926 0.003579 -0.002044 -0.002044 -In 5.19926 11.10339 5.19926 -0.002044 0.003579 -0.002044 -In 5.19926 5.19926 11.10339 -0.002044 -0.002044 0.003579 -In 5.26832 5.26832 5.26832 -0.000191 -0.000191 -0.000191 -In 2.36044 11.12134 8.19278 -0.001087 0.003199 0.001199 -In 2.36044 8.19278 11.12134 -0.001087 0.001199 0.003199 -In 11.12134 2.36044 8.19278 0.003199 -0.001087 0.001199 -In 11.12134 8.19278 2.36044 0.003199 0.001199 -0.001087 -In 8.19278 2.36044 11.12134 0.001199 -0.001087 0.003199 -In 8.19278 11.12134 2.36044 0.001199 0.003199 -0.001087 -In 2.32964 8.17286 5.27094 0.000452 -0.002451 -0.001547 -In 2.32964 5.27094 8.17286 0.000452 -0.001547 -0.002451 -In 8.17286 2.32964 5.27094 -0.002451 0.000452 -0.001547 -In 5.27094 2.32964 8.17286 -0.001547 0.000452 -0.002451 -In 8.17286 5.27094 2.32964 -0.002451 -0.001547 0.000452 -In 5.27094 8.17286 2.32964 -0.001547 -0.002451 0.000452 -In 2.35838 2.35838 11.13268 -0.001328 -0.001328 -9.8e-5 -In 2.35838 11.13268 2.35838 -0.001328 -9.8e-5 -0.001328 -In 11.13268 2.35838 2.35838 -9.8e-5 -0.001328 -0.001328 -In 2.34817 2.34817 5.27637 0.001393 0.001393 -0.008747 -In 2.34817 5.27637 2.34817 0.001393 -0.008747 0.001393 -In 5.27637 2.34817 2.34817 -0.008747 0.001393 0.001393 -P 8.56853 8.56853 8.56853 0.004342 0.004342 0.004342 -P 9.87641 9.87641 9.87641 -0.011821 -0.011821 -0.011821 -P 9.72131 6.67907 6.67907 0.007234 6.5e-5 6.5e-5 -P 6.67907 9.72131 6.67907 6.5e-5 0.007234 6.5e-5 -P 6.67907 6.67907 9.72131 6.5e-5 6.5e-5 0.007234 -P 0.88727 9.68049 6.72048 0.004762 0.000884 0.000119 -P 0.88727 6.72048 9.68049 0.004762 0.000119 0.000884 -P 9.68049 0.88727 6.72048 0.000884 0.004762 0.000119 -P 9.68049 6.72048 0.88727 0.000884 0.000119 0.004762 -P 6.72048 0.88727 9.68049 0.000119 0.004762 0.000884 -P 6.72048 9.68049 0.88727 0.000119 0.000884 0.004762 -P 9.65773 9.65773 3.81111 0.00192 0.00192 -0.002695 -P 9.65773 3.81111 9.65773 0.00192 -0.002695 0.00192 -P 3.81111 9.65773 9.65773 -0.002695 0.00192 0.00192 -P 6.73767 6.73767 3.81429 0.000765 0.000765 -0.001894 -P 6.73767 3.81429 6.73767 0.000765 -0.001894 0.000765 -P 3.81429 6.73767 6.73767 -0.001894 0.000765 0.000765 -P 0.92076 0.92076 9.63908 0.000223 0.000223 0.001854 -P 0.92076 9.63908 0.92076 0.000223 0.001854 0.000223 -P 9.63908 0.92076 0.92076 0.001854 0.000223 0.000223 -P 0.87136 6.71255 3.80477 0.002085 -0.002508 -0.00336 -P 0.87136 3.80477 6.71255 0.002085 -0.00336 -0.002508 -P 6.71255 0.87136 3.80477 -0.002508 0.002085 -0.00336 -P 3.80477 0.87136 6.71255 -0.00336 0.002085 -0.002508 -P 6.71255 3.80477 0.87136 -0.002508 -0.00336 0.002085 -P 3.80477 6.71255 0.87136 -0.00336 -0.002508 0.002085 -P 9.6172 3.77019 3.77019 0.000693 -0.002228 -0.002228 -P 3.77019 9.6172 3.77019 -0.002228 0.000693 -0.002228 -P 3.77019 3.77019 9.6172 -0.002228 -0.002228 0.000693 -P 0.88792 0.88792 3.80791 0.000116 0.000116 0.000126 -P 0.88792 3.80791 0.88792 0.000116 0.000126 0.000116 -P 3.80791 0.88792 0.88792 0.000126 0.000116 0.000116 -P 3.80689 3.80689 3.80689 0.000898 0.000898 0.000898 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82654292 stress="-2.0418 1.74358 1.74358 1.74358 -2.0418 1.74358 1.74358 1.74358 -2.0418" pbc="T T T" -In 11.18965 8.20218 8.20218 -0.001148 0.000204 0.000204 -In 8.20218 11.18965 8.20218 0.000204 -0.001148 0.000204 -In 8.20218 8.20218 11.18965 0.000204 0.000204 -0.001148 -In 8.2024 8.2024 5.29431 -0.001043 -0.001043 0.001975 -In 8.2024 5.29431 8.2024 -0.001043 0.001975 -0.001043 -In 5.29431 8.2024 8.2024 0.001975 -0.001043 -0.001043 -In 11.32583 11.32583 11.32583 -0.004274 -0.004274 -0.004274 -In 11.12614 11.12614 5.25151 0.002268 0.002268 0.001972 -In 11.12614 5.25151 11.12614 0.002268 0.001972 0.002268 -In 5.25151 11.12614 11.12614 0.001972 0.002268 0.002268 -In 11.10355 5.19906 5.19906 0.00204 0.000148 0.000148 -In 5.19906 11.10355 5.19906 0.000148 0.00204 0.000148 -In 5.19906 5.19906 11.10355 0.000148 0.000148 0.00204 -In 5.26807 5.26807 5.26807 0.002519 0.002519 0.002519 -In 2.36084 11.12174 8.1927 -0.003762 0.000995 0.002485 -In 2.36084 8.1927 11.12174 -0.003762 0.002485 0.000995 -In 11.12174 2.36084 8.1927 0.000995 -0.003762 0.002485 -In 11.12174 8.1927 2.36084 0.000995 0.002485 -0.003762 -In 8.1927 2.36084 11.12174 0.002485 -0.003762 0.000995 -In 8.1927 11.12174 2.36084 0.002485 0.000995 -0.003762 -In 2.32958 8.1729 5.27048 0.000605 -0.004787 0.001019 -In 2.32958 5.27048 8.1729 0.000605 0.001019 -0.004787 -In 8.1729 2.32958 5.27048 -0.004787 0.000605 0.001019 -In 5.27048 2.32958 8.1729 0.001019 0.000605 -0.004787 -In 8.1729 5.27048 2.32958 -0.004787 0.001019 0.000605 -In 5.27048 8.1729 2.32958 0.001019 -0.004787 0.000605 -In 2.35796 2.35796 11.13259 0.000642 0.000642 -0.000163 -In 2.35796 11.13259 2.35796 0.000642 -0.000163 0.000642 -In 11.13259 2.35796 2.35796 -0.000163 0.000642 0.000642 -In 2.34825 2.34825 5.27594 0.001138 0.001138 -0.008586 -In 2.34825 5.27594 2.34825 0.001138 -0.008586 0.001138 -In 5.27594 2.34825 2.34825 -0.008586 0.001138 0.001138 -P 8.56753 8.56753 8.56753 0.010386 0.010386 0.010386 -P 9.87604 9.87604 9.87604 -0.020934 -0.020934 -0.020934 -P 9.7216 6.67931 6.67931 0.009103 -0.000456 -0.000456 -P 6.67931 9.7216 6.67931 -0.000456 0.009103 -0.000456 -P 6.67931 6.67931 9.7216 -0.000456 -0.000456 0.009103 -P 0.88759 9.68078 6.72032 0.004954 -0.000192 0.000612 -P 0.88759 6.72032 9.68078 0.004954 0.000612 -0.000192 -P 9.68078 0.88759 6.72032 -0.000192 0.004954 0.000612 -P 9.68078 6.72032 0.88759 -0.000192 0.000612 0.004954 -P 6.72032 0.88759 9.68078 0.000612 0.004954 -0.000192 -P 6.72032 9.68078 0.88759 0.000612 -0.000192 0.004954 -P 9.65797 9.65797 3.81131 0.003024 0.003024 -0.005267 -P 9.65797 3.81131 9.65797 0.003024 -0.005267 0.003024 -P 3.81131 9.65797 9.65797 -0.005267 0.003024 0.003024 -P 6.73773 6.73773 3.81432 0.001228 0.001228 -0.002377 -P 6.73773 3.81432 6.73773 0.001228 -0.002377 0.001228 -P 3.81432 6.73773 6.73773 -0.002377 0.001228 0.001228 -P 0.92034 0.92034 9.63939 0.001557 0.001557 -0.002666 -P 0.92034 9.63939 0.92034 0.001557 -0.002666 0.001557 -P 9.63939 0.92034 0.92034 -0.002666 0.001557 0.001557 -P 0.8715 6.71202 3.80424 0.002916 2.4e-5 0.001648 -P 0.8715 3.80424 6.71202 0.002916 0.001648 2.4e-5 -P 6.71202 0.8715 3.80424 2.4e-5 0.002916 0.001648 -P 3.80424 0.8715 6.71202 0.001648 0.002916 2.4e-5 -P 6.71202 3.80424 0.8715 2.4e-5 0.001648 0.002916 -P 3.80424 6.71202 0.8715 0.001648 2.4e-5 0.002916 -P 9.6173 3.77014 3.77014 0.001699 -0.004616 -0.004616 -P 3.77014 9.6173 3.77014 -0.004616 0.001699 -0.004616 -P 3.77014 3.77014 9.6173 -0.004616 -0.004616 0.001699 -P 0.88838 0.88838 3.80765 -0.004001 -0.004001 0.00015 -P 0.88838 3.80765 0.88838 -0.004001 0.00015 -0.004001 -P 3.80765 0.88838 0.88838 0.00015 -0.004001 -0.004001 -P 3.80674 3.80674 3.80674 0.002352 0.002352 0.002352 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82668664 stress="-2.0243 1.74753 1.74753 1.74753 -2.0243 1.74753 1.74753 1.74753 -2.0243" pbc="T T T" -In 11.19026 8.20252 8.20252 0.004576 -0.003564 -0.003564 -In 8.20252 11.19026 8.20252 -0.003564 0.004576 -0.003564 -In 8.20252 8.20252 11.19026 -0.003564 -0.003564 0.004576 -In 8.20289 8.20289 5.2945 -0.001907 -0.001907 0.002362 -In 8.20289 5.2945 8.20289 -0.001907 0.002362 -0.001907 -In 5.2945 8.20289 8.20289 0.002362 -0.001907 -0.001907 -In 11.32442 11.32442 11.32442 -0.005801 -0.005801 -0.005801 -In 11.12668 11.12668 5.25157 0.000101 0.000101 0.003605 -In 11.12668 5.25157 11.12668 0.000101 0.003605 0.000101 -In 5.25157 11.12668 11.12668 0.003605 0.000101 0.000101 -In 11.10391 5.19885 5.19885 3.6e-5 -7.0e-6 -7.0e-6 -In 5.19885 11.10391 5.19885 -7.0e-6 3.6e-5 -7.0e-6 -In 5.19885 5.19885 11.10391 -7.0e-6 -7.0e-6 3.6e-5 -In 5.26801 5.26801 5.26801 0.005738 0.005738 0.005738 -In 2.36096 11.12227 8.19281 -0.002549 -0.000531 0.001414 -In 2.36096 8.19281 11.12227 -0.002549 0.001414 -0.000531 -In 11.12227 2.36096 8.19281 -0.000531 -0.002549 0.001414 -In 11.12227 8.19281 2.36096 -0.000531 0.001414 -0.002549 -In 8.19281 2.36096 11.12227 0.001414 -0.002549 -0.000531 -In 8.19281 11.12227 2.36096 0.001414 -0.000531 -0.002549 -In 2.32957 8.17253 5.27006 0.001203 -0.0033 0.001944 -In 2.32957 5.27006 8.17253 0.001203 0.001944 -0.0033 -In 8.17253 2.32957 5.27006 -0.0033 0.001203 0.001944 -In 5.27006 2.32957 8.17253 0.001944 0.001203 -0.0033 -In 8.17253 5.27006 2.32957 -0.0033 0.001944 0.001203 -In 5.27006 8.17253 2.32957 0.001944 -0.0033 0.001203 -In 2.35756 2.35756 11.13246 0.00099 0.00099 0.00174 -In 2.35756 11.13246 2.35756 0.00099 0.00174 0.00099 -In 11.13246 2.35756 2.35756 0.00174 0.00099 0.00099 -In 2.34843 2.34843 5.27475 -0.000676 -0.000676 -0.002878 -In 2.34843 5.27475 2.34843 -0.000676 -0.002878 -0.000676 -In 5.27475 2.34843 2.34843 -0.002878 -0.000676 -0.000676 -P 8.56731 8.56731 8.56731 -0.006611 -0.006611 -0.006611 -P 9.87388 9.87388 9.87388 0.002047 0.002047 0.002047 -P 9.72267 6.67955 6.67955 0.003671 -0.0002 -0.0002 -P 6.67955 9.72267 6.67955 -0.0002 0.003671 -0.0002 -P 6.67955 6.67955 9.72267 -0.0002 -0.0002 0.003671 -P 0.88837 9.68108 6.7202 0.0013 -0.001512 0.000828 -P 0.88837 6.7202 9.68108 0.0013 0.000828 -0.001512 -P 9.68108 0.88837 6.7202 -0.001512 0.0013 0.000828 -P 9.68108 6.7202 0.88837 -0.001512 0.000828 0.0013 -P 6.7202 0.88837 9.68108 0.000828 0.0013 -0.001512 -P 6.7202 9.68108 0.88837 0.000828 -0.001512 0.0013 -P 9.65849 9.65849 3.8111 0.002498 0.002498 -0.002708 -P 9.65849 3.8111 9.65849 0.002498 -0.002708 0.002498 -P 3.8111 9.65849 9.65849 -0.002708 0.002498 0.002498 -P 6.73791 6.73791 3.81415 0.001151 0.001151 0.001717 -P 6.73791 3.81415 6.73791 0.001151 0.001717 0.001151 -P 3.81415 6.73791 6.73791 0.001717 0.001151 0.001151 -P 0.92001 0.92001 9.63951 8.7e-5 8.7e-5 -0.002912 -P 0.92001 9.63951 0.92001 8.7e-5 -0.002912 8.7e-5 -P 9.63951 0.92001 0.92001 -0.002912 8.7e-5 8.7e-5 -P 0.87188 6.71144 3.8038 0.001961 0.001685 0.002906 -P 0.87188 3.8038 6.71144 0.001961 0.002906 0.001685 -P 6.71144 0.87188 3.8038 0.001685 0.001961 0.002906 -P 3.8038 0.87188 6.71144 0.002906 0.001961 0.001685 -P 6.71144 3.8038 0.87188 0.001685 0.002906 0.001961 -P 3.8038 6.71144 0.87188 0.002906 0.001685 0.001961 -P 9.61755 3.76971 3.76971 -0.000311 -0.002027 -0.002027 -P 3.76971 9.61755 3.76971 -0.002027 -0.000311 -0.002027 -P 3.76971 3.76971 9.61755 -0.002027 -0.002027 -0.000311 -P 0.88855 0.88855 3.80738 -0.004968 -0.004968 -0.002025 -P 0.88855 3.80738 0.88855 -0.004968 -0.002025 -0.004968 -P 3.80738 0.88855 0.88855 -0.002025 -0.004968 -0.004968 -P 3.80677 3.80677 3.80677 0.004102 0.004102 0.004102 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82668928 stress="-2.02158 1.74807 1.74807 1.74807 -2.02158 1.74807 1.74807 1.74807 -2.02158" pbc="T T T" -In 11.19035 8.20257 8.20257 0.005948 -0.003837 -0.003837 -In 8.20257 11.19035 8.20257 -0.003837 0.005948 -0.003837 -In 8.20257 8.20257 11.19035 -0.003837 -0.003837 0.005948 -In 8.20296 8.20296 5.29453 -0.001592 -0.001592 0.002602 -In 8.20296 5.29453 8.20296 -0.001592 0.002602 -0.001592 -In 5.29453 8.20296 8.20296 0.002602 -0.001592 -0.001592 -In 11.32421 11.32421 11.32421 -0.006551 -0.006551 -0.006551 -In 11.12677 11.12677 5.25158 0.000173 0.000173 0.003857 -In 11.12677 5.25158 11.12677 0.000173 0.003857 0.000173 -In 5.25158 11.12677 11.12677 0.003857 0.000173 0.000173 -In 11.10396 5.19882 5.19882 1.5e-5 -0.000204 -0.000204 -In 5.19882 11.10396 5.19882 -0.000204 1.5e-5 -0.000204 -In 5.19882 5.19882 11.10396 -0.000204 -0.000204 1.5e-5 -In 5.268 5.268 5.268 0.006142 0.006142 0.006142 -In 2.36097 11.12235 8.19283 -0.002309 -0.000375 0.001319 -In 2.36097 8.19283 11.12235 -0.002309 0.001319 -0.000375 -In 11.12235 2.36097 8.19283 -0.000375 -0.002309 0.001319 -In 11.12235 8.19283 2.36097 -0.000375 0.001319 -0.002309 -In 8.19283 2.36097 11.12235 0.001319 -0.002309 -0.000375 -In 8.19283 11.12235 2.36097 0.001319 -0.000375 -0.002309 -In 2.32957 8.17248 5.27 0.001278 -0.003389 0.001688 -In 2.32957 5.27 8.17248 0.001278 0.001688 -0.003389 -In 8.17248 2.32957 5.27 -0.003389 0.001278 0.001688 -In 5.27 2.32957 8.17248 0.001688 0.001278 -0.003389 -In 8.17248 5.27 2.32957 -0.003389 0.001688 0.001278 -In 5.27 8.17248 2.32957 0.001688 -0.003389 0.001278 -In 2.3575 2.3575 11.13245 0.000664 0.000664 0.001906 -In 2.3575 11.13245 2.3575 0.000664 0.001906 0.000664 -In 11.13245 2.3575 2.3575 0.001906 0.000664 0.000664 -In 2.34845 2.34845 5.27457 -0.000871 -0.000871 -0.002679 -In 2.34845 5.27457 2.34845 -0.000871 -0.002679 -0.000871 -In 5.27457 2.34845 2.34845 -0.002679 -0.000871 -0.000871 -P 8.56728 8.56728 8.56728 -0.009163 -0.009163 -0.009163 -P 9.87356 9.87356 9.87356 0.005443 0.005443 0.005443 -P 9.72283 6.67958 6.67958 0.002864 -0.00016 -0.00016 -P 6.67958 9.72283 6.67958 -0.00016 0.002864 -0.00016 -P 6.67958 6.67958 9.72283 -0.00016 -0.00016 0.002864 -P 0.88848 9.68113 6.72019 0.000742 -0.00169 0.000861 -P 0.88848 6.72019 9.68113 0.000742 0.000861 -0.00169 -P 9.68113 0.88848 6.72019 -0.00169 0.000742 0.000861 -P 9.68113 6.72019 0.88848 -0.00169 0.000861 0.000742 -P 6.72019 0.88848 9.68113 0.000861 0.000742 -0.00169 -P 6.72019 9.68113 0.88848 0.000861 -0.00169 0.000742 -P 9.65857 9.65857 3.81107 0.002421 0.002421 -0.002339 -P 9.65857 3.81107 9.65857 0.002421 -0.002339 0.002421 -P 3.81107 9.65857 9.65857 -0.002339 0.002421 0.002421 -P 6.73793 6.73793 3.81412 0.001085 0.001085 0.002257 -P 6.73793 3.81412 6.73793 0.001085 0.002257 0.001085 -P 3.81412 6.73793 6.73793 0.002257 0.001085 0.001085 -P 0.91996 0.91996 9.63953 -0.000135 -0.000135 -0.003024 -P 0.91996 9.63953 0.91996 -0.000135 -0.003024 -0.000135 -P 9.63953 0.91996 0.91996 -0.003024 -0.000135 -0.000135 -P 0.87194 6.71135 3.80373 0.001816 0.001915 0.003115 -P 0.87194 3.80373 6.71135 0.001816 0.003115 0.001915 -P 6.71135 0.87194 3.80373 0.001915 0.001816 0.003115 -P 3.80373 0.87194 6.71135 0.003115 0.001816 0.001915 -P 6.71135 3.80373 0.87194 0.001915 0.003115 0.001816 -P 3.80373 6.71135 0.87194 0.003115 0.001915 0.001816 -P 9.61759 3.76965 3.76965 -0.000651 -0.00168 -0.00168 -P 3.76965 9.61759 3.76965 -0.00168 -0.000651 -0.00168 -P 3.76965 3.76965 9.61759 -0.00168 -0.00168 -0.000651 -P 0.88858 0.88858 3.80734 -0.005113 -0.005113 -0.002358 -P 0.88858 3.80734 0.88858 -0.005113 -0.002358 -0.005113 -P 3.80734 0.88858 0.88858 -0.002358 -0.005113 -0.005113 -P 3.80678 3.80678 3.80678 0.004285 0.004285 0.004285 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82679428 stress="-2.03087 1.74718 1.74718 1.74718 -2.03087 1.74718 1.74718 1.74718 -2.03087" pbc="T T T" -In 11.19112 8.20237 8.20237 1.8e-5 -0.001543 -0.001543 -In 8.20237 11.19112 8.20237 -0.001543 1.8e-5 -0.001543 -In 8.20237 8.20237 11.19112 -0.001543 -0.001543 1.8e-5 -In 8.20303 8.20303 5.29483 0.002016 0.002016 0.000434 -In 8.20303 5.29483 8.20303 0.002016 0.000434 0.002016 -In 5.29483 8.20303 8.20303 0.000434 0.002016 0.002016 -In 11.32306 11.32306 11.32306 -0.000986 -0.000986 -0.000986 -In 11.12701 11.12701 5.25194 -0.002394 -0.002394 0.003967 -In 11.12701 5.25194 11.12701 -0.002394 0.003967 -0.002394 -In 5.25194 11.12701 11.12701 0.003967 -0.002394 -0.002394 -In 11.10411 5.19872 5.19872 -0.000344 -0.001907 -0.001907 -In 5.19872 11.10411 5.19872 -0.001907 -0.000344 -0.001907 -In 5.19872 5.19872 11.10411 -0.001907 -0.001907 -0.000344 -In 5.2685 5.2685 5.2685 0.004682 0.004682 0.004682 -In 2.36083 11.12253 8.19299 0.000646 0.000123 -0.000514 -In 2.36083 8.19299 11.12253 0.000646 -0.000514 0.000123 -In 11.12253 2.36083 8.19299 0.000123 0.000646 -0.000514 -In 11.12253 8.19299 2.36083 0.000123 -0.000514 0.000646 -In 8.19299 2.36083 11.12253 -0.000514 0.000646 0.000123 -In 8.19299 11.12253 2.36083 -0.000514 0.000123 0.000646 -In 2.32968 8.17204 5.26997 0.002034 0.000541 0.001057 -In 2.32968 5.26997 8.17204 0.002034 0.001057 0.000541 -In 8.17204 2.32968 5.26997 0.000541 0.002034 0.001057 -In 5.26997 2.32968 8.17204 0.001057 0.002034 0.000541 -In 8.17204 5.26997 2.32968 0.000541 0.001057 0.002034 -In 5.26997 8.17204 2.32968 0.001057 0.000541 0.002034 -In 2.35738 2.35738 11.13256 -0.00116 -0.00116 -0.000585 -In 2.35738 11.13256 2.35738 -0.00116 -0.000585 -0.00116 -In 11.13256 2.35738 2.35738 -0.000585 -0.00116 -0.00116 -In 2.34845 2.34845 5.27384 -0.001645 -0.001645 0.000135 -In 2.34845 5.27384 2.34845 -0.001645 0.000135 -0.001645 -In 5.27384 2.34845 2.34845 0.000135 -0.001645 -0.001645 -P 8.56639 8.56639 8.56639 -0.002569 -0.002569 -0.002569 -P 9.87313 9.87313 9.87313 -0.004042 -0.004042 -0.004042 -P 9.72353 6.67967 6.67967 -0.001142 9.7e-5 9.7e-5 -P 6.67967 9.72353 6.67967 9.7e-5 -0.001142 9.7e-5 -P 6.67967 6.67967 9.72353 9.7e-5 9.7e-5 -0.001142 -P 0.88887 9.68111 6.72021 0.000963 -0.00137 -0.000921 -P 0.88887 6.72021 9.68111 0.000963 -0.000921 -0.00137 -P 9.68111 0.88887 6.72021 -0.00137 0.000963 -0.000921 -P 9.68111 6.72021 0.88887 -0.00137 -0.000921 0.000963 -P 6.72021 0.88887 9.68111 -0.000921 0.000963 -0.00137 -P 6.72021 9.68111 0.88887 -0.000921 -0.00137 0.000963 -P 9.659 9.659 3.81077 -0.000264 -0.000264 0.002313 -P 9.659 3.81077 9.659 -0.000264 0.002313 -0.000264 -P 3.81077 9.659 9.659 0.002313 -0.000264 -0.000264 -P 6.7381 6.7381 3.81425 0.001359 0.001359 0.003876 -P 6.7381 3.81425 6.7381 0.001359 0.003876 0.001359 -P 3.81425 6.7381 6.7381 0.003876 0.001359 0.001359 -P 0.91981 0.91981 9.63932 -0.000765 -0.000765 0.001672 -P 0.91981 9.63932 0.91981 -0.000765 0.001672 -0.000765 -P 9.63932 0.91981 0.91981 0.001672 -0.000765 -0.000765 -P 0.87226 6.71127 3.80381 -0.000655 0.000644 -0.000195 -P 0.87226 3.80381 6.71127 -0.000655 -0.000195 0.000644 -P 6.71127 0.87226 3.80381 0.000644 -0.000655 -0.000195 -P 3.80381 0.87226 6.71127 -0.000195 -0.000655 0.000644 -P 6.71127 3.80381 0.87226 0.000644 -0.000195 -0.000655 -P 3.80381 6.71127 0.87226 -0.000195 0.000644 -0.000655 -P 9.61764 3.76932 3.76932 -0.001866 0.001094 0.001094 -P 3.76932 9.61764 3.76932 0.001094 -0.001866 0.001094 -P 3.76932 3.76932 9.61764 0.001094 0.001094 -0.001866 -P 0.88821 0.88821 3.80702 -0.001689 -0.001689 -0.000675 -P 0.88821 3.80702 0.88821 -0.001689 -0.000675 -0.001689 -P 3.80702 0.88821 0.88821 -0.000675 -0.001689 -0.001689 -P 3.80716 3.80716 3.80716 0.004011 0.004011 0.004011 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82680491 stress="-2.03335 1.74658 1.74658 1.74658 -2.03335 1.74658 1.74658 1.74658 -2.03335" pbc="T T T" -In 11.19134 8.20232 8.20232 -0.001411 -0.000908 -0.000908 -In 8.20232 11.19134 8.20232 -0.000908 -0.001411 -0.000908 -In 8.20232 8.20232 11.19134 -0.000908 -0.000908 -0.001411 -In 8.20305 8.20305 5.29492 0.003133 0.003133 -7.6e-5 -In 8.20305 5.29492 8.20305 0.003133 -7.6e-5 0.003133 -In 5.29492 8.20305 8.20305 -7.6e-5 0.003133 0.003133 -In 11.32273 11.32273 11.32273 0.000287 0.000287 0.000287 -In 11.12708 11.12708 5.25205 -0.003058 -0.003058 0.004106 -In 11.12708 5.25205 11.12708 -0.003058 0.004106 -0.003058 -In 5.25205 11.12708 11.12708 0.004106 -0.003058 -0.003058 -In 11.10415 5.19868 5.19868 -0.000355 -0.002435 -0.002435 -In 5.19868 11.10415 5.19868 -0.002435 -0.000355 -0.002435 -In 5.19868 5.19868 11.10415 -0.002435 -0.002435 -0.000355 -In 5.26864 5.26864 5.26864 0.004376 0.004376 0.004376 -In 2.36078 11.12259 8.19304 0.001449 0.00036 -0.00097 -In 2.36078 8.19304 11.12259 0.001449 -0.00097 0.00036 -In 11.12259 2.36078 8.19304 0.00036 0.001449 -0.00097 -In 11.12259 8.19304 2.36078 0.00036 -0.00097 0.001449 -In 8.19304 2.36078 11.12259 -0.00097 0.001449 0.00036 -In 8.19304 11.12259 2.36078 -0.00097 0.00036 0.001449 -In 2.32971 8.17191 5.26996 0.002288 0.001501 0.000824 -In 2.32971 5.26996 8.17191 0.002288 0.000824 0.001501 -In 8.17191 2.32971 5.26996 0.001501 0.002288 0.000824 -In 5.26996 2.32971 8.17191 0.000824 0.002288 0.001501 -In 8.17191 5.26996 2.32971 0.001501 0.000824 0.002288 -In 5.26996 8.17191 2.32971 0.000824 0.001501 0.002288 -In 2.35735 2.35735 11.13259 -0.00173 -0.00173 -0.001286 -In 2.35735 11.13259 2.35735 -0.00173 -0.001286 -0.00173 -In 11.13259 2.35735 2.35735 -0.001286 -0.00173 -0.00173 -In 2.34845 2.34845 5.27363 -0.001851 -0.001851 0.000659 -In 2.34845 5.27363 2.34845 -0.001851 0.000659 -0.001851 -In 5.27363 2.34845 2.34845 0.000659 -0.001851 -0.001851 -P 8.56614 8.56614 8.56614 -0.000708 -0.000708 -0.000708 -P 9.873 9.873 9.873 -0.006726 -0.006726 -0.006726 -P 9.72373 6.67969 6.67969 -0.002299 0.000186 0.000186 -P 6.67969 9.72373 6.67969 0.000186 -0.002299 0.000186 -P 6.67969 6.67969 9.72373 0.000186 0.000186 -0.002299 -P 0.88898 9.6811 6.72022 0.001011 -0.001282 -0.001392 -P 0.88898 6.72022 9.6811 0.001011 -0.001392 -0.001282 -P 9.6811 0.88898 6.72022 -0.001282 0.001011 -0.001392 -P 9.6811 6.72022 0.88898 -0.001282 -0.001392 0.001011 -P 6.72022 0.88898 9.6811 -0.001392 0.001011 -0.001282 -P 6.72022 9.6811 0.88898 -0.001392 -0.001282 0.001011 -P 9.65912 9.65912 3.81069 -0.001029 -0.001029 0.00363 -P 9.65912 3.81069 9.65912 -0.001029 0.00363 -0.001029 -P 3.81069 9.65912 9.65912 0.00363 -0.001029 -0.001029 -P 6.73815 6.73815 3.81429 0.001398 0.001398 0.00432 -P 6.73815 3.81429 6.73815 0.001398 0.00432 0.001398 -P 3.81429 6.73815 6.73815 0.00432 0.001398 0.001398 -P 0.91977 0.91977 9.63926 -0.000956 -0.000956 0.002921 -P 0.91977 9.63926 0.91977 -0.000956 0.002921 -0.000956 -P 9.63926 0.91977 0.91977 0.002921 -0.000956 -0.000956 -P 0.87235 6.71125 3.80384 -0.001356 0.000267 -0.001099 -P 0.87235 3.80384 6.71125 -0.001356 -0.001099 0.000267 -P 6.71125 0.87235 3.80384 0.000267 -0.001356 -0.001099 -P 3.80384 0.87235 6.71125 -0.001099 -0.001356 0.000267 -P 6.71125 3.80384 0.87235 0.000267 -0.001099 -0.001356 -P 3.80384 6.71125 0.87235 -0.001099 0.000267 -0.001356 -P 9.61765 3.76923 3.76923 -0.002227 0.001894 0.001894 -P 3.76923 9.61765 3.76923 0.001894 -0.002227 0.001894 -P 3.76923 3.76923 9.61765 0.001894 0.001894 -0.002227 -P 0.8881 0.8881 3.80693 -0.000677 -0.000677 -0.00019 -P 0.8881 3.80693 0.8881 -0.000677 -0.00019 -0.000677 -P 3.80693 0.8881 0.8881 -0.00019 -0.000677 -0.000677 -P 3.80727 3.80727 3.80727 0.003844 0.003844 0.003844 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80783597 stress="-2.04206 1.79595 1.79595 1.79595 -2.04206 1.79595 1.79595 1.79595 -2.04206" pbc="T T T" -In 11.19203 8.19311 8.19311 -0.040531 0.008441 0.008441 -In 8.19311 11.19203 8.19311 0.008441 -0.040531 0.008441 -In 8.19311 8.19311 11.19203 0.008441 0.008441 -0.040531 -In 8.20328 8.20328 5.29448 -0.019176 -0.019176 0.024841 -In 8.20328 5.29448 8.20328 -0.019176 0.024841 -0.019176 -In 5.29448 8.20328 8.20328 0.024841 -0.019176 -0.019176 -In 11.34124 11.34124 11.34124 -0.038767 -0.038767 -0.038767 -In 11.11992 11.11992 5.24803 -0.001165 -0.001165 0.025195 -In 11.11992 5.24803 11.11992 -0.001165 0.025195 -0.001165 -In 5.24803 11.11992 11.11992 0.025195 -0.001165 -0.001165 -In 11.11534 5.18662 5.18662 -0.002728 0.056219 0.056219 -In 5.18662 11.11534 5.18662 0.056219 -0.002728 0.056219 -In 5.18662 5.18662 11.11534 0.056219 0.056219 -0.002728 -In 5.26895 5.26895 5.26895 -0.000132 -0.000132 -0.000132 -In 2.35494 11.12597 8.19887 -0.007763 0.005327 -0.017816 -In 2.35494 8.19887 11.12597 -0.007763 -0.017816 0.005327 -In 11.12597 2.35494 8.19887 0.005327 -0.007763 -0.017816 -In 11.12597 8.19887 2.35494 0.005327 -0.017816 -0.007763 -In 8.19887 2.35494 11.12597 -0.017816 -0.007763 0.005327 -In 8.19887 11.12597 2.35494 -0.017816 0.005327 -0.007763 -In 2.32975 8.17686 5.26187 -0.012314 -0.053203 0.05968 -In 2.32975 5.26187 8.17686 -0.012314 0.05968 -0.053203 -In 8.17686 2.32975 5.26187 -0.053203 -0.012314 0.05968 -In 5.26187 2.32975 8.17686 0.05968 -0.012314 -0.053203 -In 8.17686 5.26187 2.32975 -0.053203 0.05968 -0.012314 -In 5.26187 8.17686 2.32975 0.05968 -0.053203 -0.012314 -In 2.37157 2.37157 11.14926 -0.059343 -0.059343 -0.03629 -In 2.37157 11.14926 2.37157 -0.059343 -0.03629 -0.059343 -In 11.14926 2.37157 2.37157 -0.03629 -0.059343 -0.059343 -In 2.34197 2.34197 5.26524 0.026024 0.026024 0.020151 -In 2.34197 5.26524 2.34197 0.026024 0.020151 0.026024 -In 5.26524 2.34197 2.34197 0.020151 0.026024 0.026024 -P 8.5825 8.5825 8.5825 -0.005104 -0.005104 -0.005104 -P 9.88724 9.88724 9.88724 0.014997 0.014997 0.014997 -P 9.72709 6.66637 6.66637 -0.010594 0.020476 0.020476 -P 6.66637 9.72709 6.66637 0.020476 -0.010594 0.020476 -P 6.66637 6.66637 9.72709 0.020476 0.020476 -0.010594 -P 0.88922 9.68267 6.71849 -0.010406 -0.004427 0.00353 -P 0.88922 6.71849 9.68267 -0.010406 0.00353 -0.004427 -P 9.68267 0.88922 6.71849 -0.004427 -0.010406 0.00353 -P 9.68267 6.71849 0.88922 -0.004427 0.00353 -0.010406 -P 6.71849 0.88922 9.68267 0.00353 -0.010406 -0.004427 -P 6.71849 9.68267 0.88922 0.00353 -0.004427 -0.010406 -P 9.65493 9.65493 3.80363 0.007907 0.007907 0.021146 -P 9.65493 3.80363 9.65493 0.007907 0.021146 0.007907 -P 3.80363 9.65493 9.65493 0.021146 0.007907 0.007907 -P 6.73746 6.73746 3.81186 0.000722 0.000722 -0.022207 -P 6.73746 3.81186 6.73746 0.000722 -0.022207 0.000722 -P 3.81186 6.73746 6.73746 -0.022207 0.000722 0.000722 -P 0.93885 0.93885 9.65288 -0.069389 -0.069389 -0.020033 -P 0.93885 9.65288 0.93885 -0.069389 -0.020033 -0.069389 -P 9.65288 0.93885 0.93885 -0.020033 -0.069389 -0.069389 -P 0.87568 6.7119 3.79379 -0.025431 -0.002263 0.038141 -P 0.87568 3.79379 6.7119 -0.025431 0.038141 -0.002263 -P 6.7119 0.87568 3.79379 -0.002263 -0.025431 0.038141 -P 3.79379 0.87568 6.7119 0.038141 -0.025431 -0.002263 -P 6.7119 3.79379 0.87568 -0.002263 0.038141 -0.025431 -P 3.79379 6.7119 0.87568 0.038141 -0.002263 -0.025431 -P 9.62079 3.76455 3.76455 -0.01231 0.049227 0.049227 -P 3.76455 9.62079 3.76455 0.049227 -0.01231 0.049227 -P 3.76455 3.76455 9.62079 0.049227 0.049227 -0.01231 -P 0.8828 0.8828 3.80366 0.011986 0.011986 0.076066 -P 0.8828 3.80366 0.8828 0.011986 0.076066 0.011986 -P 3.80366 0.8828 0.8828 0.076066 0.011986 0.011986 -P 3.80532 3.80532 3.80532 -0.003669 -0.003669 -0.003669 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80968759 stress="-2.0481 1.89475 1.89475 1.89475 -2.0481 1.89475 1.89475 1.89475 -2.0481" pbc="T T T" -In 11.19135 8.19327 8.19327 -0.034419 0.006679 0.006679 -In 8.19327 11.19135 8.19327 0.006679 -0.034419 0.006679 -In 8.19327 8.19327 11.19135 0.006679 0.006679 -0.034419 -In 8.20312 8.20312 5.29488 -0.01976 -0.01976 0.021658 -In 8.20312 5.29488 8.20312 -0.01976 0.021658 -0.01976 -In 5.29488 8.20312 8.20312 0.021658 -0.01976 -0.01976 -In 11.34134 11.34134 11.34134 -0.04875 -0.04875 -0.04875 -In 11.12009 11.12009 5.24827 -0.004727 -0.004727 0.025425 -In 11.12009 5.24827 11.12009 -0.004727 0.025425 -0.004727 -In 5.24827 11.12009 11.12009 0.025425 -0.004727 -0.004727 -In 11.11554 5.18704 5.18704 -0.007358 0.058756 0.058756 -In 5.18704 11.11554 5.18704 0.058756 -0.007358 0.058756 -In 5.18704 5.18704 11.11554 0.058756 0.058756 -0.007358 -In 5.2688 5.2688 5.2688 0.002924 0.002924 0.002924 -In 2.3544 11.12656 8.19857 0.001689 -0.00573 -0.015197 -In 2.3544 8.19857 11.12656 0.001689 -0.015197 -0.00573 -In 11.12656 2.3544 8.19857 -0.00573 0.001689 -0.015197 -In 11.12656 8.19857 2.3544 -0.00573 -0.015197 0.001689 -In 8.19857 2.3544 11.12656 -0.015197 0.001689 -0.00573 -In 8.19857 11.12656 2.3544 -0.015197 -0.00573 0.001689 -In 2.32944 8.17628 5.2625 -0.00837 -0.051714 0.05862 -In 2.32944 5.2625 8.17628 -0.00837 0.05862 -0.051714 -In 8.17628 2.32944 5.2625 -0.051714 -0.00837 0.05862 -In 5.2625 2.32944 8.17628 0.05862 -0.00837 -0.051714 -In 8.17628 5.2625 2.32944 -0.051714 0.05862 -0.00837 -In 5.2625 8.17628 2.32944 0.05862 -0.051714 -0.00837 -In 2.36783 2.36783 11.15191 -0.00069 -0.00069 -0.090658 -In 2.36783 11.15191 2.36783 -0.00069 -0.090658 -0.00069 -In 11.15191 2.36783 2.36783 -0.090658 -0.00069 -0.00069 -In 2.34198 2.34198 5.26479 0.03111 0.03111 0.033391 -In 2.34198 5.26479 2.34198 0.03111 0.033391 0.03111 -In 5.26479 2.34198 2.34198 0.033391 0.03111 0.03111 -P 8.58286 8.58286 8.58286 -0.013736 -0.013736 -0.013736 -P 9.88678 9.88678 9.88678 0.027653 0.027653 0.027653 -P 9.72686 6.66651 6.66651 -0.007832 0.021686 0.021686 -P 6.66651 9.72686 6.66651 0.021686 -0.007832 0.021686 -P 6.66651 6.66651 9.72686 0.021686 0.021686 -0.007832 -P 0.88921 9.68256 6.71831 -0.012274 -0.003012 0.007843 -P 0.88921 6.71831 9.68256 -0.012274 0.007843 -0.003012 -P 9.68256 0.88921 6.71831 -0.003012 -0.012274 0.007843 -P 9.68256 6.71831 0.88921 -0.003012 0.007843 -0.012274 -P 6.71831 0.88921 9.68256 0.007843 -0.012274 -0.003012 -P 6.71831 9.68256 0.88921 0.007843 -0.003012 -0.012274 -P 9.65497 9.65497 3.80445 0.008756 0.008756 0.008636 -P 9.65497 3.80445 9.65497 0.008756 0.008636 0.008756 -P 3.80445 9.65497 9.65497 0.008636 0.008756 0.008756 -P 6.73751 6.73751 3.81144 -3.7e-5 -3.7e-5 -0.017789 -P 6.73751 3.81144 6.73751 -3.7e-5 -0.017789 -3.7e-5 -P 3.81144 6.73751 6.73751 -0.017789 -3.7e-5 -3.7e-5 -P 0.93824 0.93824 9.65294 -0.070798 -0.070798 -0.025456 -P 0.93824 9.65294 0.93824 -0.070798 -0.025456 -0.070798 -P 9.65294 0.93824 0.93824 -0.025456 -0.070798 -0.070798 -P 0.87499 6.71203 3.79468 -0.016264 -0.00538 0.027458 -P 0.87499 3.79468 6.71203 -0.016264 0.027458 -0.00538 -P 6.71203 0.87499 3.79468 -0.00538 -0.016264 0.027458 -P 3.79468 0.87499 6.71203 0.027458 -0.016264 -0.00538 -P 6.71203 3.79468 0.87499 -0.00538 0.027458 -0.016264 -P 3.79468 6.71203 0.87499 0.027458 -0.00538 -0.016264 -P 9.61765 3.76821 3.76821 0.041829 -0.009725 -0.009725 -P 3.76821 9.61765 3.76821 -0.009725 0.041829 -0.009725 -P 3.76821 3.76821 9.61765 -0.009725 -0.009725 0.041829 -P 0.8831 0.8831 3.80444 0.008124 0.008124 0.074841 -P 0.8831 3.80444 0.8831 0.008124 0.074841 0.008124 -P 3.80444 0.8831 0.8831 0.074841 0.008124 0.008124 -P 3.80532 3.80532 3.80532 -0.004439 -0.004439 -0.004439 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.8167905 stress="-2.04783 1.9061 1.9061 1.9061 -2.04783 1.9061 1.9061 1.9061 -2.04783" pbc="T T T" -In 11.18938 8.19367 8.19367 -0.016842 0.013465 0.013465 -In 8.19367 11.18938 8.19367 0.013465 -0.016842 0.013465 -In 8.19367 8.19367 11.18938 0.013465 0.013465 -0.016842 -In 8.20207 8.20207 5.29611 -0.007771 -0.007771 0.003393 -In 8.20207 5.29611 8.20207 -0.007771 0.003393 -0.007771 -In 5.29611 8.20207 8.20207 0.003393 -0.007771 -0.007771 -In 11.33893 11.33893 11.33893 -0.033174 -0.033174 -0.033174 -In 11.11991 11.11991 5.24963 -0.002466 -0.002466 0.018069 -In 11.11991 5.24963 11.11991 -0.002466 0.018069 -0.002466 -In 5.24963 11.11991 11.11991 0.018069 -0.002466 -0.002466 -In 11.11524 5.19014 5.19014 -0.018573 0.032439 0.032439 -In 5.19014 11.11524 5.19014 0.032439 -0.018573 0.032439 -In 5.19014 5.19014 11.11524 0.032439 0.032439 -0.018573 -In 5.26889 5.26889 5.26889 -0.001771 -0.001771 -0.001771 -In 2.3543 11.12649 8.1977 0.00725 -0.011688 -0.010072 -In 2.3543 8.1977 11.12649 0.00725 -0.010072 -0.011688 -In 11.12649 2.3543 8.1977 -0.011688 0.00725 -0.010072 -In 11.12649 8.1977 2.3543 -0.011688 -0.010072 0.00725 -In 8.1977 2.3543 11.12649 -0.010072 0.00725 -0.011688 -In 8.1977 11.12649 2.3543 -0.010072 -0.011688 0.00725 -In 2.32891 8.17347 5.26567 -0.004276 -0.014886 0.024365 -In 2.32891 5.26567 8.17347 -0.004276 0.024365 -0.014886 -In 8.17347 2.32891 5.26567 -0.014886 -0.004276 0.024365 -In 5.26567 2.32891 8.17347 0.024365 -0.004276 -0.014886 -In 8.17347 5.26567 2.32891 -0.014886 0.024365 -0.004276 -In 5.26567 8.17347 2.32891 0.024365 -0.014886 -0.004276 -In 2.36645 2.36645 11.14832 -9.0e-6 -9.0e-6 -0.060024 -In 2.36645 11.14832 2.36645 -9.0e-6 -0.060024 -9.0e-6 -In 11.14832 2.36645 2.36645 -0.060024 -9.0e-6 -9.0e-6 -In 2.34355 2.34355 5.26631 0.023524 0.023524 0.0342 -In 2.34355 5.26631 2.34355 0.023524 0.0342 0.023524 -In 5.26631 2.34355 2.34355 0.0342 0.023524 0.023524 -P 8.58229 8.58229 8.58229 0.001536 0.001536 0.001536 -P 9.888 9.888 9.888 -0.008595 -0.008595 -0.008595 -P 9.72638 6.66765 6.66765 -0.014922 0.019896 0.019896 -P 6.66765 9.72638 6.66765 0.019896 -0.014922 0.019896 -P 6.66765 6.66765 9.72638 0.019896 0.019896 -0.014922 -P 0.88859 9.68237 6.71864 -0.01148 -0.011238 0.01299 -P 0.88859 6.71864 9.68237 -0.01148 0.01299 -0.011238 -P 9.68237 0.88859 6.71864 -0.011238 -0.01148 0.01299 -P 9.68237 6.71864 0.88859 -0.011238 0.01299 -0.01148 -P 6.71864 0.88859 9.68237 0.01299 -0.01148 -0.011238 -P 6.71864 9.68237 0.88859 0.01299 -0.011238 -0.01148 -P 9.65542 9.65542 3.80517 -0.000705 -0.000705 0.006872 -P 9.65542 3.80517 9.65542 -0.000705 0.006872 -0.000705 -P 3.80517 9.65542 9.65542 0.006872 -0.000705 -0.000705 -P 6.73752 6.73752 3.81039 -0.001247 -0.001247 0.011914 -P 6.73752 3.81039 6.73752 -0.001247 0.011914 -0.001247 -P 3.81039 6.73752 6.73752 0.011914 -0.001247 -0.001247 -P 0.93447 0.93447 9.65169 -0.047668 -0.047668 -0.025471 -P 0.93447 9.65169 0.93447 -0.047668 -0.025471 -0.047668 -P 9.65169 0.93447 0.93447 -0.025471 -0.047668 -0.047668 -P 0.87392 6.71181 3.79637 -0.004419 0.001224 0.018059 -P 0.87392 3.79637 6.71181 -0.004419 0.018059 0.001224 -P 6.71181 0.87392 3.79637 0.001224 -0.004419 0.018059 -P 3.79637 0.87392 6.71181 0.018059 -0.004419 0.001224 -P 6.71181 3.79637 0.87392 0.001224 0.018059 -0.004419 -P 3.79637 6.71181 0.87392 0.018059 0.001224 -0.004419 -P 9.61862 3.76904 3.76904 0.010101 -0.002683 -0.002683 -P 3.76904 9.61862 3.76904 -0.002683 0.010101 -0.002683 -P 3.76904 3.76904 9.61862 -0.002683 -0.002683 0.010101 -P 0.88362 0.88362 3.80848 0.006558 0.006558 0.030189 -P 0.88362 3.80848 0.88362 0.006558 0.030189 0.006558 -P 3.80848 0.88362 0.88362 0.030189 0.006558 0.006558 -P 3.8051 3.8051 3.8051 0.004773 0.004773 0.004773 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.81982596 stress="-2.03972 1.91649 1.91649 1.91649 -2.03972 1.91649 1.91649 1.91649 -2.03972" pbc="T T T" -In 11.18718 8.19411 8.19411 0.00276 0.021095 0.021095 -In 8.19411 11.18718 8.19411 0.021095 0.00276 0.021095 -In 8.19411 8.19411 11.18718 0.021095 0.021095 0.00276 -In 8.20091 8.20091 5.29748 0.00537 0.00537 -0.016787 -In 8.20091 5.29748 8.20091 0.00537 -0.016787 0.00537 -In 5.29748 8.20091 8.20091 -0.016787 0.00537 0.00537 -In 11.33625 11.33625 11.33625 -0.015211 -0.015211 -0.015211 -In 11.11971 11.11971 5.25114 -2.2e-5 -2.2e-5 0.010069 -In 11.11971 5.25114 11.11971 -2.2e-5 0.010069 -2.2e-5 -In 5.25114 11.11971 11.11971 0.010069 -2.2e-5 -2.2e-5 -In 11.11491 5.19359 5.19359 -0.030931 0.003238 0.003238 -In 5.19359 11.11491 5.19359 0.003238 -0.030931 0.003238 -In 5.19359 5.19359 11.11491 0.003238 0.003238 -0.030931 -In 5.26899 5.26899 5.26899 -0.006977 -0.006977 -0.006977 -In 2.35418 11.1264 8.19673 0.013491 -0.018372 -0.004473 -In 2.35418 8.19673 11.1264 0.013491 -0.004473 -0.018372 -In 11.1264 2.35418 8.19673 -0.018372 0.013491 -0.004473 -In 11.1264 8.19673 2.35418 -0.018372 -0.004473 0.013491 -In 8.19673 2.35418 11.1264 -0.004473 0.013491 -0.018372 -In 8.19673 11.1264 2.35418 -0.004473 -0.018372 0.013491 -In 2.32832 8.17035 5.26919 -0.000403 0.02586 -0.013356 -In 2.32832 5.26919 8.17035 -0.000403 -0.013356 0.02586 -In 8.17035 2.32832 5.26919 0.02586 -0.000403 -0.013356 -In 5.26919 2.32832 8.17035 -0.013356 -0.000403 0.02586 -In 8.17035 5.26919 2.32832 0.02586 -0.013356 -0.000403 -In 5.26919 8.17035 2.32832 -0.013356 0.02586 -0.000403 -In 2.36491 2.36491 11.14432 0.000974 0.000974 -0.026872 -In 2.36491 11.14432 2.36491 0.000974 -0.026872 0.000974 -In 11.14432 2.36491 2.36491 -0.026872 0.000974 0.000974 -In 2.34529 2.34529 5.26799 0.015302 0.015302 0.035361 -In 2.34529 5.26799 2.34529 0.015302 0.035361 0.015302 -In 5.26799 2.34529 2.34529 0.035361 0.015302 0.015302 -P 8.58167 8.58167 8.58167 0.018341 0.018341 0.018341 -P 9.88935 9.88935 9.88935 -0.049603 -0.049603 -0.049603 -P 9.72584 6.66892 6.66892 -0.022933 0.017947 0.017947 -P 6.66892 9.72584 6.66892 0.017947 -0.022933 0.017947 -P 6.66892 6.66892 9.72584 0.017947 0.017947 -0.022933 -P 0.8879 9.68216 6.71901 -0.010573 -0.020445 0.01871 -P 0.8879 6.71901 9.68216 -0.010573 0.01871 -0.020445 -P 9.68216 0.8879 6.71901 -0.020445 -0.010573 0.01871 -P 9.68216 6.71901 0.8879 -0.020445 0.01871 -0.010573 -P 6.71901 0.8879 9.68216 0.01871 -0.010573 -0.020445 -P 6.71901 9.68216 0.8879 0.01871 -0.020445 -0.010573 -P 9.65592 9.65592 3.80598 -0.01119 -0.01119 0.004864 -P 9.65592 3.80598 9.65592 -0.01119 0.004864 -0.01119 -P 3.80598 9.65592 9.65592 0.004864 -0.01119 -0.01119 -P 6.73754 6.73754 3.80923 -0.002571 -0.002571 0.045509 -P 6.73754 3.80923 6.73754 -0.002571 0.045509 -0.002571 -P 3.80923 6.73754 6.73754 0.045509 -0.002571 -0.002571 -P 0.93027 0.93027 9.65029 -0.021819 -0.021819 -0.025784 -P 0.93027 9.65029 0.93027 -0.021819 -0.025784 -0.021819 -P 9.65029 0.93027 0.93027 -0.025784 -0.021819 -0.021819 -P 0.87274 6.71157 3.79826 0.008808 0.008612 0.007554 -P 0.87274 3.79826 6.71157 0.008808 0.007554 0.008612 -P 6.71157 0.87274 3.79826 0.008612 0.008808 0.007554 -P 3.79826 0.87274 6.71157 0.007554 0.008808 0.008612 -P 6.71157 3.79826 0.87274 0.008612 0.007554 0.008808 -P 3.79826 6.71157 0.87274 0.007554 0.008612 0.008808 -P 9.61971 3.76996 3.76996 -0.024767 0.005106 0.005106 -P 3.76996 9.61971 3.76996 0.005106 -0.024767 0.005106 -P 3.76996 3.76996 9.61971 0.005106 0.005106 -0.024767 -P 0.88419 0.88419 3.81297 0.004639 0.004639 -0.018998 -P 0.88419 3.81297 0.88419 0.004639 -0.018998 0.004639 -P 3.81297 0.88419 0.88419 -0.018998 0.004639 0.004639 -P 3.80485 3.80485 3.80485 0.014995 0.014995 0.014995 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82253726 stress="-1.99979 1.89899 1.89899 1.89899 -1.99979 1.89899 1.89899 1.89899 -1.99979" pbc="T T T" -In 11.18667 8.19554 8.19554 0.007258 0.01 0.01 -In 8.19554 11.18667 8.19554 0.01 0.007258 0.01 -In 8.19554 8.19554 11.18667 0.01 0.01 0.007258 -In 8.20087 8.20087 5.29687 0.00368 0.00368 -0.009964 -In 8.20087 5.29687 8.20087 0.00368 -0.009964 0.00368 -In 5.29687 8.20087 8.20087 -0.009964 0.00368 0.00368 -In 11.33448 11.33448 11.33448 -0.016731 -0.016731 -0.016731 -In 11.11965 11.11965 5.25223 0.004186 0.004186 0.003274 -In 11.11965 5.25223 11.11965 0.004186 0.003274 0.004186 -In 5.25223 11.11965 11.11965 0.003274 0.004186 0.004186 -In 11.11291 5.19486 5.19486 -0.022901 0.002361 0.002361 -In 5.19486 11.11291 5.19486 0.002361 -0.022901 0.002361 -In 5.19486 5.19486 11.11291 0.002361 0.002361 -0.022901 -In 5.2686 5.2686 5.2686 -0.002672 -0.002672 -0.002672 -In 2.35497 11.12525 8.19615 0.01004 -0.013213 -0.005837 -In 2.35497 8.19615 11.12525 0.01004 -0.005837 -0.013213 -In 11.12525 2.35497 8.19615 -0.013213 0.01004 -0.005837 -In 11.12525 8.19615 2.35497 -0.013213 -0.005837 0.01004 -In 8.19615 2.35497 11.12525 -0.005837 0.01004 -0.013213 -In 8.19615 11.12525 2.35497 -0.005837 -0.013213 0.01004 -In 2.32811 8.17097 5.26947 0.005768 0.015602 -0.002896 -In 2.32811 5.26947 8.17097 0.005768 -0.002896 0.015602 -In 8.17097 2.32811 5.26947 0.015602 0.005768 -0.002896 -In 5.26947 2.32811 8.17097 -0.002896 0.005768 0.015602 -In 8.17097 5.26947 2.32811 0.015602 -0.002896 0.005768 -In 5.26947 8.17097 2.32811 -0.002896 0.015602 0.005768 -In 2.36449 2.36449 11.14143 -0.006106 -0.006106 -0.015532 -In 2.36449 11.14143 2.36449 -0.006106 -0.015532 -0.006106 -In 11.14143 2.36449 2.36449 -0.015532 -0.006106 -0.006106 -In 2.34677 2.34677 5.27069 0.005321 0.005321 0.016484 -In 2.34677 5.27069 2.34677 0.005321 0.016484 0.005321 -In 5.27069 2.34677 2.34677 0.016484 0.005321 0.005321 -P 8.5826 8.5826 8.5826 -0.01824 -0.01824 -0.01824 -P 9.88673 9.88673 9.88673 -0.007329 -0.007329 -0.007329 -P 9.72427 6.67042 6.67042 -0.012899 0.016298 0.016298 -P 6.67042 9.72427 6.67042 0.016298 -0.012899 0.016298 -P 6.67042 6.67042 9.72427 0.016298 0.016298 -0.012899 -P 0.88704 9.68084 6.72027 -0.00425 -0.009339 0.009023 -P 0.88704 6.72027 9.68084 -0.00425 0.009023 -0.009339 -P 9.68084 0.88704 6.72027 -0.009339 -0.00425 0.009023 -P 9.68084 6.72027 0.88704 -0.009339 0.009023 -0.00425 -P 6.72027 0.88704 9.68084 0.009023 -0.00425 -0.009339 -P 6.72027 9.68084 0.88704 0.009023 -0.009339 -0.00425 -P 9.65539 9.65539 3.80653 -0.004288 -0.004288 0.006315 -P 9.65539 3.80653 9.65539 -0.004288 0.006315 -0.004288 -P 3.80653 9.65539 9.65539 0.006315 -0.004288 -0.004288 -P 6.73738 6.73738 3.81166 -0.00166 -0.00166 0.017258 -P 6.73738 3.81166 6.73738 -0.00166 0.017258 -0.00166 -P 3.81166 6.73738 6.73738 0.017258 -0.00166 -0.00166 -P 0.92763 0.92763 9.64827 -0.007443 -0.007443 -0.019464 -P 0.92763 9.64827 0.92763 -0.007443 -0.019464 -0.007443 -P 9.64827 0.92763 0.92763 -0.019464 -0.007443 -0.007443 -P 0.87291 6.71202 3.79932 -0.000711 0.007412 0.007274 -P 0.87291 3.79932 6.71202 -0.000711 0.007274 0.007412 -P 6.71202 0.87291 3.79932 0.007412 -0.000711 0.007274 -P 3.79932 0.87291 6.71202 0.007274 -0.000711 0.007412 -P 6.71202 3.79932 0.87291 0.007412 0.007274 -0.000711 -P 3.79932 6.71202 0.87291 0.007274 0.007412 -0.000711 -P 9.61852 3.77056 3.77056 -0.015427 0.002849 0.002849 -P 3.77056 9.61852 3.77056 0.002849 -0.015427 0.002849 -P 3.77056 3.77056 9.61852 0.002849 0.002849 -0.015427 -P 0.88466 0.88466 3.8132 0.005314 0.005314 -0.016747 -P 0.88466 3.8132 0.88466 0.005314 -0.016747 0.005314 -P 3.8132 0.88466 0.88466 -0.016747 0.005314 0.005314 -P 3.80569 3.80569 3.80569 0.00855 0.00855 0.00855 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82340449 stress="-1.95945 1.88326 1.88326 1.88326 -1.95945 1.88326 1.88326 1.88326 -1.95945" pbc="T T T" -In 11.18618 8.19689 8.19689 0.01166 -0.000448 -0.000448 -In 8.19689 11.18618 8.19689 -0.000448 0.01166 -0.000448 -In 8.19689 8.19689 11.18618 -0.000448 -0.000448 0.01166 -In 8.20084 8.20084 5.29631 0.00213 0.00213 -0.003625 -In 8.20084 5.29631 8.20084 0.00213 -0.003625 0.00213 -In 5.29631 8.20084 8.20084 -0.003625 0.00213 0.00213 -In 11.33283 11.33283 11.33283 -0.018058 -0.018058 -0.018058 -In 11.11959 11.11959 5.25325 0.008127 0.008127 -0.003079 -In 11.11959 5.25325 11.11959 0.008127 -0.003079 0.008127 -In 5.25325 11.11959 11.11959 -0.003079 0.008127 0.008127 -In 11.11103 5.19606 5.19606 -0.015378 0.001535 0.001535 -In 5.19606 11.11103 5.19606 0.001535 -0.015378 0.001535 -In 5.19606 5.19606 11.11103 0.001535 0.001535 -0.015378 -In 5.26823 5.26823 5.26823 0.001363 0.001363 0.001363 -In 2.35571 11.12417 8.19561 0.006789 -0.008397 -0.007076 -In 2.35571 8.19561 11.12417 0.006789 -0.007076 -0.008397 -In 11.12417 2.35571 8.19561 -0.008397 0.006789 -0.007076 -In 11.12417 8.19561 2.35571 -0.008397 -0.007076 0.006789 -In 8.19561 2.35571 11.12417 -0.007076 0.006789 -0.008397 -In 8.19561 11.12417 2.35571 -0.007076 -0.008397 0.006789 -In 2.32791 8.17154 5.26973 0.011524 0.00609 0.006836 -In 2.32791 5.26973 8.17154 0.011524 0.006836 0.00609 -In 8.17154 2.32791 5.26973 0.00609 0.011524 0.006836 -In 5.26973 2.32791 8.17154 0.006836 0.011524 0.00609 -In 8.17154 5.26973 2.32791 0.00609 0.006836 0.011524 -In 5.26973 8.17154 2.32791 0.006836 0.00609 0.011524 -In 2.3641 2.3641 11.13871 -0.012685 -0.012685 -0.004948 -In 2.3641 11.13871 2.3641 -0.012685 -0.004948 -0.012685 -In 11.13871 2.3641 2.3641 -0.004948 -0.012685 -0.012685 -In 2.34816 2.34816 5.27322 -0.003978 -0.003978 -0.001115 -In 2.34816 5.27322 2.34816 -0.003978 -0.001115 -0.003978 -In 5.27322 2.34816 2.34816 -0.001115 -0.003978 -0.003978 -P 8.58348 8.58348 8.58348 -0.05332 -0.05332 -0.05332 -P 9.88427 9.88427 9.88427 0.032964 0.032964 0.032964 -P 9.7228 6.67182 6.67182 -0.003497 0.014775 0.014775 -P 6.67182 9.7228 6.67182 0.014775 -0.003497 0.014775 -P 6.67182 6.67182 9.7228 0.014775 0.014775 -0.003497 -P 0.88623 9.6796 6.72146 0.001738 0.001123 -0.000124 -P 0.88623 6.72146 9.6796 0.001738 -0.000124 0.001123 -P 9.6796 0.88623 6.72146 0.001123 0.001738 -0.000124 -P 9.6796 6.72146 0.88623 0.001123 -0.000124 0.001738 -P 6.72146 0.88623 9.6796 -0.000124 0.001738 0.001123 -P 6.72146 9.6796 0.88623 -0.000124 0.001123 0.001738 -P 9.6549 9.6549 3.80705 0.002194 0.002194 0.00766 -P 9.6549 3.80705 9.6549 0.002194 0.00766 0.002194 -P 3.80705 9.6549 9.6549 0.00766 0.002194 0.002194 -P 6.73724 6.73724 3.81394 -0.000797 -0.000797 -0.009225 -P 6.73724 3.81394 6.73724 -0.000797 -0.009225 -0.000797 -P 3.81394 6.73724 6.73724 -0.009225 -0.000797 -0.000797 -P 0.92514 0.92514 9.64638 0.005993 0.005993 -0.013671 -P 0.92514 9.64638 0.92514 0.005993 -0.013671 0.005993 -P 9.64638 0.92514 0.92514 -0.013671 0.005993 0.005993 -P 0.87307 6.71244 3.8003 -0.009649 0.006287 0.006992 -P 0.87307 3.8003 6.71244 -0.009649 0.006992 0.006287 -P 6.71244 0.87307 3.8003 0.006287 -0.009649 0.006992 -P 3.8003 0.87307 6.71244 0.006992 -0.009649 0.006287 -P 6.71244 3.8003 0.87307 0.006287 0.006992 -0.009649 -P 3.8003 6.71244 0.87307 0.006992 0.006287 -0.009649 -P 9.61741 3.77113 3.77113 -0.006663 0.000737 0.000737 -P 3.77113 9.61741 3.77113 0.000737 -0.006663 0.000737 -P 3.77113 3.77113 9.61741 0.000737 0.000737 -0.006663 -P 0.88509 0.88509 3.81342 0.00587 0.00587 -0.014671 -P 0.88509 3.81342 0.88509 0.00587 -0.014671 0.00587 -P 3.81342 0.88509 0.88509 -0.014671 0.00587 0.00587 -P 3.80649 3.80649 3.80649 0.002432 0.002432 0.002432 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82456606 stress="-2.00434 1.86307 1.86307 1.86307 -2.00434 1.86307 1.86307 1.86307 -2.00434" pbc="T T T" -In 11.18678 8.19755 8.19755 -0.004642 0.006186 0.006186 -In 8.19755 11.18678 8.19755 0.006186 -0.004642 0.006186 -In 8.19755 8.19755 11.18678 0.006186 0.006186 -0.004642 -In 8.20098 8.20098 5.29575 -0.000418 -0.000418 -0.002458 -In 8.20098 5.29575 8.20098 -0.000418 -0.002458 -0.000418 -In 5.29575 8.20098 8.20098 -0.002458 -0.000418 -0.000418 -In 11.33065 11.33065 11.33065 0.004528 0.004528 0.004528 -In 11.12015 11.12015 5.25356 0.010753 0.010753 -0.005957 -In 11.12015 5.25356 11.12015 0.010753 -0.005957 0.010753 -In 5.25356 11.12015 11.12015 -0.005957 0.010753 0.010753 -In 11.10894 5.19679 5.19679 -0.008326 0.003453 0.003453 -In 5.19679 11.10894 5.19679 0.003453 -0.008326 0.003453 -In 5.19679 5.19679 11.10894 0.003453 0.003453 -0.008326 -In 5.26813 5.26813 5.26813 0.003214 0.003214 0.003214 -In 2.35659 11.12299 8.19481 0.003758 -0.003027 -0.003651 -In 2.35659 8.19481 11.12299 0.003758 -0.003651 -0.003027 -In 11.12299 2.35659 8.19481 -0.003027 0.003758 -0.003651 -In 11.12299 8.19481 2.35659 -0.003027 -0.003651 0.003758 -In 8.19481 2.35659 11.12299 -0.003651 0.003758 -0.003027 -In 8.19481 11.12299 2.35659 -0.003651 -0.003027 0.003758 -In 2.32865 8.17229 5.27037 0.004772 -0.000741 0.006828 -In 2.32865 5.27037 8.17229 0.004772 0.006828 -0.000741 -In 8.17229 2.32865 5.27037 -0.000741 0.004772 0.006828 -In 5.27037 2.32865 8.17229 0.006828 0.004772 -0.000741 -In 8.17229 5.27037 2.32865 -0.000741 0.006828 0.004772 -In 5.27037 8.17229 2.32865 0.006828 -0.000741 0.004772 -In 2.36297 2.36297 11.13694 -0.009196 -0.009196 -0.004292 -In 2.36297 11.13694 2.36297 -0.009196 -0.004292 -0.009196 -In 11.13694 2.36297 2.36297 -0.004292 -0.009196 -0.009196 -In 2.34859 2.34859 5.27445 -0.00576 -0.00576 -0.003173 -In 2.34859 5.27445 2.34859 -0.00576 -0.003173 -0.00576 -In 5.27445 2.34859 2.34859 -0.003173 -0.00576 -0.00576 -P 8.58004 8.58004 8.58004 -0.011165 -0.011165 -0.011165 -P 9.88539 9.88539 9.88539 -0.02819 -0.02819 -0.02819 -P 9.72177 6.67363 6.67363 0.003769 0.007774 0.007774 -P 6.67363 9.72177 6.67363 0.007774 0.003769 0.007774 -P 6.67363 6.67363 9.72177 0.007774 0.007774 0.003769 -P 0.88593 9.67904 6.72207 0.006219 0.006135 -0.008302 -P 0.88593 6.72207 9.67904 0.006219 -0.008302 0.006135 -P 9.67904 0.88593 6.72207 0.006135 0.006219 -0.008302 -P 9.67904 6.72207 0.88593 0.006135 -0.008302 0.006219 -P 6.72207 0.88593 9.67904 -0.008302 0.006219 0.006135 -P 6.72207 9.67904 0.88593 -0.008302 0.006135 0.006219 -P 9.6548 9.6548 3.80788 0.006739 0.006739 0.005701 -P 9.6548 3.80788 9.6548 0.006739 0.005701 0.006739 -P 3.80788 9.6548 9.6548 0.005701 0.006739 0.006739 -P 6.73711 6.73711 3.81446 0.001034 0.001034 -0.011386 -P 6.73711 3.81446 6.73711 0.001034 -0.011386 0.001034 -P 3.81446 6.73711 6.73711 -0.011386 0.001034 0.001034 -P 0.92429 0.92429 9.6444 0.004124 0.004124 -0.006983 -P 0.92429 9.6444 0.92429 0.004124 -0.006983 0.004124 -P 9.6444 0.92429 0.92429 -0.006983 0.004124 0.004124 -P 0.87245 6.71312 3.80132 -0.006183 0.000616 0.007823 -P 0.87245 3.80132 6.71312 -0.006183 0.007823 0.000616 -P 6.71312 0.87245 3.80132 0.000616 -0.006183 0.007823 -P 3.80132 0.87245 6.71312 0.007823 -0.006183 0.000616 -P 6.71312 3.80132 0.87245 0.000616 0.007823 -0.006183 -P 3.80132 6.71312 0.87245 0.007823 0.000616 -0.006183 -P 9.61635 3.77148 3.77148 0.005773 -0.004575 -0.004575 -P 3.77148 9.61635 3.77148 -0.004575 0.005773 -0.004575 -P 3.77148 3.77148 9.61635 -0.004575 -0.004575 0.005773 -P 0.88574 0.88574 3.81247 0.002318 0.002318 -0.007462 -P 0.88574 3.81247 0.88574 0.002318 -0.007462 0.002318 -P 3.81247 0.88574 0.88574 -0.007462 0.002318 0.002318 -P 3.80708 3.80708 3.80708 -0.00231 -0.00231 -0.00231 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82465183 stress="-2.01219 1.85741 1.85741 1.85741 -2.01219 1.85741 1.85741 1.85741 -2.01219" pbc="T T T" -In 11.18696 8.19775 8.19775 -0.009456 0.007701 0.007701 -In 8.19775 11.18696 8.19775 0.007701 -0.009456 0.007701 -In 8.19775 8.19775 11.18696 0.007701 0.007701 -0.009456 -In 8.20102 8.20102 5.29558 -0.001255 -0.001255 -0.001822 -In 8.20102 5.29558 8.20102 -0.001255 -0.001822 -0.001255 -In 5.29558 8.20102 8.20102 -0.001822 -0.001255 -0.001255 -In 11.33002 11.33002 11.33002 0.012253 0.012253 0.012253 -In 11.12031 11.12031 5.25365 0.011339 0.011339 -0.007025 -In 11.12031 5.25365 11.12031 0.011339 -0.007025 0.011339 -In 5.25365 11.12031 11.12031 -0.007025 0.011339 0.011339 -In 11.10833 5.197 5.197 -0.005534 0.003724 0.003724 -In 5.197 11.10833 5.197 0.003724 -0.005534 0.003724 -In 5.197 5.197 11.10833 0.003724 0.003724 -0.005534 -In 5.26811 5.26811 5.26811 0.003826 0.003826 0.003826 -In 2.35685 11.12265 8.19458 0.002534 -0.000971 -0.002349 -In 2.35685 8.19458 11.12265 0.002534 -0.002349 -0.000971 -In 11.12265 2.35685 8.19458 -0.000971 0.002534 -0.002349 -In 11.12265 8.19458 2.35685 -0.000971 -0.002349 0.002534 -In 8.19458 2.35685 11.12265 -0.002349 0.002534 -0.000971 -In 8.19458 11.12265 2.35685 -0.002349 -0.000971 0.002534 -In 2.32886 8.1725 5.27055 0.002556 -0.00306 0.006553 -In 2.32886 5.27055 8.1725 0.002556 0.006553 -0.00306 -In 8.1725 2.32886 5.27055 -0.00306 0.002556 0.006553 -In 5.27055 2.32886 8.1725 0.006553 0.002556 -0.00306 -In 8.1725 5.27055 2.32886 -0.00306 0.006553 0.002556 -In 5.27055 8.1725 2.32886 0.006553 -0.00306 0.002556 -In 2.36264 2.36264 11.13642 -0.007743 -0.007743 -0.003351 -In 2.36264 11.13642 2.36264 -0.007743 -0.003351 -0.007743 -In 11.13642 2.36264 2.36264 -0.003351 -0.007743 -0.007743 -In 2.34872 2.34872 5.27481 -0.006493 -0.006493 -0.004206 -In 2.34872 5.27481 2.34872 -0.006493 -0.004206 -0.006493 -In 5.27481 2.34872 2.34872 -0.004206 -0.006493 -0.006493 -P 8.57905 8.57905 8.57905 0.000698 0.000698 0.000698 -P 9.88572 9.88572 9.88572 -0.045511 -0.045511 -0.045511 -P 9.72148 6.67415 6.67415 0.005885 0.005692 0.005692 -P 6.67415 9.72148 6.67415 0.005692 0.005885 0.005692 -P 6.67415 6.67415 9.72148 0.005692 0.005692 0.005885 -P 0.88585 9.67888 6.72224 0.007558 0.007571 -0.0106 -P 0.88585 6.72224 9.67888 0.007558 -0.0106 0.007571 -P 9.67888 0.88585 6.72224 0.007571 0.007558 -0.0106 -P 9.67888 6.72224 0.88585 0.007571 -0.0106 0.007558 -P 6.72224 0.88585 9.67888 -0.0106 0.007558 0.007571 -P 6.72224 9.67888 0.88585 -0.0106 0.007571 0.007558 -P 9.65477 9.65477 3.80812 0.007958 0.007958 0.005128 -P 9.65477 3.80812 9.65477 0.007958 0.005128 0.007958 -P 3.80812 9.65477 9.65477 0.005128 0.007958 0.007958 -P 6.73707 6.73707 3.81461 0.00161 0.00161 -0.012022 -P 6.73707 3.81461 6.73707 0.00161 -0.012022 0.00161 -P 3.81461 6.73707 6.73707 -0.012022 0.00161 0.00161 -P 0.92404 0.92404 9.64382 0.00362 0.00362 -0.005008 -P 0.92404 9.64382 0.92404 0.00362 -0.005008 0.00362 -P 9.64382 0.92404 0.92404 -0.005008 0.00362 0.00362 -P 0.87227 6.71332 3.80162 -0.005237 -0.000978 0.008024 -P 0.87227 3.80162 6.71332 -0.005237 0.008024 -0.000978 -P 6.71332 0.87227 3.80162 -0.000978 -0.005237 0.008024 -P 3.80162 0.87227 6.71332 0.008024 -0.005237 -0.000978 -P 6.71332 3.80162 0.87227 -0.000978 0.008024 -0.005237 -P 3.80162 6.71332 0.87227 0.008024 -0.000978 -0.005237 -P 9.61604 3.77158 3.77158 0.009245 -0.006037 -0.006037 -P 3.77158 9.61604 3.77158 -0.006037 0.009245 -0.006037 -P 3.77158 3.77158 9.61604 -0.006037 -0.006037 0.009245 -P 0.88593 0.88593 3.81219 0.001198 0.001198 -0.005331 -P 0.88593 3.81219 0.88593 0.001198 -0.005331 0.001198 -P 3.81219 0.88593 0.88593 -0.005331 0.001198 0.001198 -P 3.80725 3.80725 3.80725 -0.003604 -0.003604 -0.003604 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.61284004 stress="1.20648 -1.02648 -1.02648 -1.02648 1.20648 -1.02648 -1.02648 -1.02648 1.20648" pbc="T T T" -In 0.15889 8.78064 8.78064 -0.017441 0.007528 0.007528 -In 8.78064 0.15889 8.78064 0.007528 -0.017441 0.007528 -In 8.78064 8.78064 0.15889 0.007528 0.007528 -0.017441 -In 8.78064 8.78064 5.69487 0.004658 0.004658 0.084469 -In 8.78064 5.69487 8.78064 0.004658 0.084469 0.004658 -In 5.69487 8.78064 8.78064 0.084469 0.004658 0.004658 -In 11.69737 11.69737 11.69737 0.03287 0.03287 0.03287 -In 0.00748 0.00748 5.84628 0.039056 0.039056 0.019327 -In 0.00748 5.84628 0.00748 0.039056 0.019327 0.039056 -In 5.84628 0.00748 0.00748 0.019327 0.039056 0.039056 -In 11.69737 5.8639 5.8639 0.028154 -0.000793 -0.000793 -In 5.8639 11.69737 5.8639 -0.000793 0.028154 -0.000793 -In 5.8639 5.8639 11.69737 -0.000793 -0.000793 0.028154 -In 5.84628 5.84628 5.84628 -0.01313 -0.01313 -0.01313 -In 2.95222 0.02749 8.78765 -0.251427 0.147863 -0.068426 -In 2.95222 8.78765 0.02749 -0.251427 -0.068426 0.147863 -In 0.02749 2.95222 8.78765 0.147863 -0.251427 -0.068426 -In 0.02749 8.78765 2.95222 0.147863 -0.068426 -0.251427 -In 8.78765 2.95222 0.02749 -0.068426 -0.251427 0.147863 -In 8.78765 0.02749 2.95222 -0.068426 0.147863 -0.251427 -In 2.95222 8.77363 5.82627 -0.255628 0.077579 -0.119485 -In 2.95222 5.82627 8.77363 -0.255628 -0.119485 0.077579 -In 8.77363 2.95222 5.82627 0.077579 -0.255628 -0.119485 -In 5.82627 2.95222 8.77363 -0.119485 -0.255628 0.077579 -In 8.77363 5.82627 2.95222 0.077579 -0.119485 -0.255628 -In 5.82627 8.77363 2.95222 -0.119485 0.077579 -0.255628 -In 2.9313 2.9313 0.00273 -0.072588 -0.072588 0.010643 -In 2.9313 0.00273 2.9313 -0.072588 0.010643 -0.072588 -In 0.00273 2.9313 2.9313 0.010643 -0.072588 -0.072588 -In 2.93183 2.93183 5.84909 -0.074249 -0.074249 0.028953 -In 2.93183 5.84909 2.93183 -0.074249 0.028953 -0.074249 -In 5.84909 2.93183 2.93183 0.028953 -0.074249 -0.074249 -P 8.78064 8.78064 8.78064 0.032556 0.032556 0.032556 -P 10.17106 10.17106 10.17106 -0.068747 -0.068747 -0.068747 -P 10.17106 7.39022 7.39022 -0.065939 0.041972 0.041972 -P 7.39022 10.17106 7.39022 0.041972 -0.065939 0.041972 -P 7.39022 7.39022 10.17106 0.041972 0.041972 -0.065939 -P 1.51853 10.27718 7.2841 -0.012479 -0.030508 0.014002 -P 1.51853 7.2841 10.27718 -0.012479 0.014002 -0.030508 -P 10.27718 1.51853 7.2841 -0.030508 -0.012479 0.014002 -P 10.27718 7.2841 1.51853 -0.030508 0.014002 -0.012479 -P 7.2841 1.51853 10.27718 0.014002 -0.012479 -0.030508 -P 7.2841 10.27718 1.51853 0.014002 -0.030508 -0.012479 -P 10.27718 10.27718 4.33523 -0.01564 -0.01564 0.271995 -P 10.27718 4.33523 10.27718 -0.01564 0.271995 -0.01564 -P 4.33523 10.27718 10.27718 0.271995 -0.01564 -0.01564 -P 7.2841 7.2841 4.33523 0.004732 0.004732 0.279474 -P 7.2841 4.33523 7.2841 0.004732 0.279474 0.004732 -P 4.33523 7.2841 7.2841 0.279474 0.004732 0.004732 -P 1.46925 1.46925 10.24812 -0.04277 -0.04277 0.002536 -P 1.46925 10.24812 1.46925 -0.04277 0.002536 -0.04277 -P 10.24812 1.46925 1.46925 0.002536 -0.04277 -0.04277 -P 1.46925 7.31315 4.38451 0.012544 -0.058644 0.149154 -P 1.46925 4.38451 7.31315 0.012544 0.149154 -0.058644 -P 7.31315 1.46925 4.38451 -0.058644 0.012544 0.149154 -P 4.38451 1.46925 7.31315 0.149154 0.012544 -0.058644 -P 7.31315 4.38451 1.46925 -0.058644 0.149154 0.012544 -P 4.38451 7.31315 1.46925 0.149154 -0.058644 0.012544 -P 10.24812 4.38451 4.38451 0.083215 0.102309 0.102309 -P 4.38451 10.24812 4.38451 0.102309 0.083215 0.102309 -P 4.38451 4.38451 10.24812 0.102309 0.102309 0.083215 -P 1.46958 1.46958 4.38418 -0.002961 -0.002961 0.04415 -P 1.46958 4.38418 1.46958 -0.002961 0.04415 -0.002961 -P 4.38418 1.46958 1.46958 0.04415 -0.002961 -0.002961 -P 4.38418 4.38418 4.38418 0.055315 0.055315 0.055315 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69087746 stress="1.27458 0.01067 0.01067 0.01067 1.27458 0.01067 0.01067 0.01067 1.27458" pbc="T T T" -In 0.15728 8.78139 8.78139 0.026602 -0.011908 -0.011908 -In 8.78139 0.15728 8.78139 -0.011908 0.026602 -0.011908 -In 8.78139 8.78139 0.15728 -0.011908 -0.011908 0.026602 -In 8.78226 8.78226 5.7049 0.003402 0.003402 0.003163 -In 8.78226 5.7049 8.78226 0.003402 0.003163 0.003402 -In 5.7049 8.78226 8.78226 0.003163 0.003402 0.003402 -In 11.68657 11.68657 11.68657 0.018617 0.018617 0.018617 -In 0.00856 0.00856 5.8497 0.004835 0.004835 0.006198 -In 0.00856 5.8497 0.00856 0.004835 0.006198 0.004835 -In 5.8497 0.00856 0.00856 0.006198 0.004835 0.004835 -In 11.68508 5.87809 5.87809 -0.00089 -0.003146 -0.003146 -In 5.87809 11.68508 5.87809 -0.003146 -0.00089 -0.003146 -In 5.87809 5.87809 11.68508 -0.003146 -0.003146 -0.00089 -In 5.84733 5.84733 5.84733 -0.000486 -0.000486 -0.000486 -In 2.93131 0.03912 8.78248 -0.003445 0.00696 -0.000509 -In 2.93131 8.78248 0.03912 -0.003445 -0.000509 0.00696 -In 0.03912 2.93131 8.78248 0.00696 -0.003445 -0.000509 -In 0.03912 8.78248 2.93131 0.00696 -0.000509 -0.003445 -In 8.78248 2.93131 0.03912 -0.000509 -0.003445 0.00696 -In 8.78248 0.03912 2.93131 -0.000509 0.00696 -0.003445 -In 2.92873 8.78231 5.81639 0.005974 -0.001385 -0.005287 -In 2.92873 5.81639 8.78231 0.005974 -0.005287 -0.001385 -In 8.78231 2.92873 5.81639 -0.001385 0.005974 -0.005287 -In 5.81639 2.92873 8.78231 -0.005287 0.005974 -0.001385 -In 8.78231 5.81639 2.92873 -0.001385 -0.005287 0.005974 -In 5.81639 8.78231 2.92873 -0.005287 -0.001385 0.005974 -In 2.92715 2.92715 0.00415 -0.001031 -0.001031 -0.000495 -In 2.92715 0.00415 2.92715 -0.001031 -0.000495 -0.001031 -In 0.00415 2.92715 2.92715 -0.000495 -0.001031 -0.001031 -In 2.92736 2.92736 5.85104 0.00076 0.00076 0.006664 -In 2.92736 5.85104 2.92736 0.00076 0.006664 0.00076 -In 5.85104 2.92736 2.92736 0.006664 0.00076 0.00076 -P 8.79758 8.79758 8.79758 0.030189 0.030189 0.030189 -P 10.15542 10.15542 10.15542 -0.005867 -0.005867 -0.005867 -P 10.16243 7.40472 7.40472 -0.004763 0.004952 0.004952 -P 7.40472 10.16243 7.40472 0.004952 -0.004763 0.004952 -P 7.40472 7.40472 10.16243 0.004952 0.004952 -0.004763 -P 1.51017 10.27657 7.28915 0.001963 -0.000261 -0.006689 -P 1.51017 7.28915 10.27657 0.001963 -0.006689 -0.000261 -P 10.27657 1.51017 7.28915 -0.000261 0.001963 -0.006689 -P 10.27657 7.28915 1.51017 -0.000261 -0.006689 0.001963 -P 7.28915 1.51017 10.27657 -0.006689 0.001963 -0.000261 -P 7.28915 10.27657 1.51017 -0.006689 -0.000261 0.001963 -P 10.2767 10.2767 4.35116 -0.010673 -0.010673 -0.003268 -P 10.2767 4.35116 10.2767 -0.010673 -0.003268 -0.010673 -P 4.35116 10.2767 10.2767 -0.003268 -0.010673 -0.010673 -P 7.28955 7.28955 4.34918 -0.008434 -0.008434 -0.010429 -P 7.28955 4.34918 7.28955 -0.008434 -0.010429 -0.008434 -P 4.34918 7.28955 7.28955 -0.010429 -0.008434 -0.008434 -P 1.46018 1.46018 10.25732 -0.002788 -0.002788 -0.004338 -P 1.46018 10.25732 1.46018 -0.002788 -0.004338 -0.002788 -P 10.25732 1.46018 1.46018 -0.004338 -0.002788 -0.002788 -P 1.46294 7.30528 4.39419 -0.000756 -0.010278 0.006117 -P 1.46294 4.39419 7.30528 -0.000756 0.006117 -0.010278 -P 7.30528 1.46294 4.39419 -0.010278 -0.000756 0.006117 -P 4.39419 1.46294 7.30528 0.006117 -0.000756 -0.010278 -P 7.30528 4.39419 1.46294 -0.010278 0.006117 -0.000756 -P 4.39419 7.30528 1.46294 0.006117 -0.010278 -0.000756 -P 10.26071 4.39342 4.39342 -0.005222 -0.003653 -0.003653 -P 4.39342 10.26071 4.39342 -0.003653 -0.005222 -0.003653 -P 4.39342 4.39342 10.26071 -0.003653 -0.003653 -0.005222 -P 1.46707 1.46707 4.38755 0.003119 0.003119 0.000984 -P 1.46707 4.38755 1.46707 0.003119 0.000984 0.003119 -P 4.38755 1.46707 1.46707 0.000984 0.003119 0.003119 -P 4.38676 4.38676 4.38676 0.007664 0.007664 0.007664 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69341382 stress="1.31815 -0.09214 -0.09214 -0.09214 1.31815 -0.09214 -0.09214 -0.09214 1.31815" pbc="T T T" -In 0.16233 8.78056 8.78056 0.016446 -0.017912 -0.017912 -In 8.78056 0.16233 8.78056 -0.017912 0.016446 -0.017912 -In 8.78056 8.78056 0.16233 -0.017912 -0.017912 0.016446 -In 8.78289 8.78289 5.70224 -0.011391 -0.011391 0.01563 -In 8.78289 5.70224 8.78289 -0.011391 0.01563 -0.011391 -In 5.70224 8.78289 8.78289 0.01563 -0.011391 -0.011391 -In 11.68608 11.68608 11.68608 0.020921 0.020921 0.020921 -In 0.00776 0.00776 5.84956 0.000529 0.000529 -0.0036 -In 0.00776 5.84956 0.00776 0.000529 -0.0036 0.000529 -In 5.84956 0.00776 0.00776 -0.0036 0.000529 0.000529 -In 11.68224 5.87998 5.87998 -0.015685 -0.001208 -0.001208 -In 5.87998 11.68224 5.87998 -0.001208 -0.015685 -0.001208 -In 5.87998 5.87998 11.68224 -0.001208 -0.001208 -0.015685 -In 5.84929 5.84929 5.84929 -0.007553 -0.007553 -0.007553 -In 2.9305 0.03997 8.78279 0.005341 0.003426 -0.007841 -In 2.9305 8.78279 0.03997 0.005341 -0.007841 0.003426 -In 0.03997 2.9305 8.78279 0.003426 0.005341 -0.007841 -In 0.03997 8.78279 2.9305 0.003426 -0.007841 0.005341 -In 8.78279 2.9305 0.03997 -0.007841 0.005341 0.003426 -In 8.78279 0.03997 2.9305 -0.007841 0.003426 0.005341 -In 2.92832 8.78208 5.81538 0.003199 0.001094 -0.00857 -In 2.92832 5.81538 8.78208 0.003199 -0.00857 0.001094 -In 8.78208 2.92832 5.81538 0.001094 0.003199 -0.00857 -In 5.81538 2.92832 8.78208 -0.00857 0.003199 0.001094 -In 8.78208 5.81538 2.92832 0.001094 -0.00857 0.003199 -In 5.81538 8.78208 2.92832 -0.00857 0.001094 0.003199 -In 2.92748 2.92748 0.00421 -0.003624 -0.003624 0.001623 -In 2.92748 0.00421 2.92748 -0.003624 0.001623 -0.003624 -In 0.00421 2.92748 2.92748 0.001623 -0.003624 -0.003624 -In 2.92722 2.92722 5.85273 0.00804 0.00804 -0.007192 -In 2.92722 5.85273 2.92722 0.00804 -0.007192 0.00804 -In 5.85273 2.92722 2.92722 -0.007192 0.00804 0.00804 -P 8.80691 8.80691 8.80691 0.029083 0.029083 0.029083 -P 10.15143 10.15143 10.15143 0.00494 0.00494 0.00494 -P 10.15848 7.40807 7.40807 0.01827 0.000689 0.000689 -P 7.40807 10.15848 7.40807 0.000689 0.01827 0.000689 -P 7.40807 7.40807 10.15848 0.000689 0.000689 0.01827 -P 1.51082 10.27824 7.28799 0.00618 -0.009845 -0.006048 -P 1.51082 7.28799 10.27824 0.00618 -0.006048 -0.009845 -P 10.27824 1.51082 7.28799 -0.009845 0.00618 -0.006048 -P 10.27824 7.28799 1.51082 -0.009845 -0.006048 0.00618 -P 7.28799 1.51082 10.27824 -0.006048 0.00618 -0.009845 -P 7.28799 10.27824 1.51082 -0.006048 -0.009845 0.00618 -P 10.27611 10.27611 4.34916 -0.001428 -0.001428 -0.000546 -P 10.27611 4.34916 10.27611 -0.001428 -0.000546 -0.001428 -P 4.34916 10.27611 10.27611 -0.000546 -0.001428 -0.001428 -P 7.28868 7.28868 4.34642 0.00334 0.00334 0.003872 -P 7.28868 4.34642 7.28868 0.00334 0.003872 0.00334 -P 4.34642 7.28868 7.28868 0.003872 0.00334 0.00334 -P 1.45873 1.45873 10.25747 0.001683 0.001683 -0.001573 -P 1.45873 10.25747 1.45873 0.001683 -0.001573 0.001683 -P 10.25747 1.45873 1.45873 -0.001573 0.001683 0.001683 -P 1.46132 7.30487 4.39484 0.003419 -0.006781 0.00191 -P 1.46132 4.39484 7.30487 0.003419 0.00191 -0.006781 -P 7.30487 1.46132 4.39484 -0.006781 0.003419 0.00191 -P 4.39484 1.46132 7.30487 0.00191 0.003419 -0.006781 -P 7.30487 4.39484 1.46132 -0.006781 0.00191 0.003419 -P 4.39484 7.30487 1.46132 0.00191 -0.006781 0.003419 -P 10.26062 4.39324 4.39324 -0.005085 -0.005116 -0.005116 -P 4.39324 10.26062 4.39324 -0.005116 -0.005085 -0.005116 -P 4.39324 4.39324 10.26062 -0.005116 -0.005116 -0.005085 -P 1.46634 1.46634 4.38806 0.009554 0.009554 -0.000817 -P 1.46634 4.38806 1.46634 0.009554 -0.000817 0.009554 -P 4.38806 1.46634 1.46634 -0.000817 0.009554 0.009554 -P 4.38868 4.38868 4.38868 -0.006015 -0.006015 -0.006015 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69420561 stress="1.33798 -0.13345 -0.13345 -0.13345 1.33798 -0.13345 -0.13345 -0.13345 1.33798" pbc="T T T" -In 0.16448 8.78021 8.78021 0.01356 -0.02076 -0.02076 -In 8.78021 0.16448 8.78021 -0.02076 0.01356 -0.02076 -In 8.78021 8.78021 0.16448 -0.02076 -0.02076 0.01356 -In 8.78316 8.78316 5.70111 -0.017566 -0.017566 0.020368 -In 8.78316 5.70111 8.78316 -0.017566 0.020368 -0.017566 -In 5.70111 8.78316 8.78316 0.020368 -0.017566 -0.017566 -In 11.68586 11.68586 11.68586 0.021708 0.021708 0.021708 -In 0.00742 0.00742 5.8495 -0.001728 -0.001728 -0.007758 -In 0.00742 5.8495 0.00742 -0.001728 -0.007758 -0.001728 -In 5.8495 0.00742 0.00742 -0.007758 -0.001728 -0.001728 -In 11.68103 5.88078 5.88078 -0.022445 0.000141 0.000141 -In 5.88078 11.68103 5.88078 0.000141 -0.022445 0.000141 -In 5.88078 5.88078 11.68103 0.000141 0.000141 -0.022445 -In 5.85012 5.85012 5.85012 -0.009746 -0.009746 -0.009746 -In 2.93015 0.04033 8.78293 0.008453 0.002332 -0.010726 -In 2.93015 8.78293 0.04033 0.008453 -0.010726 0.002332 -In 0.04033 2.93015 8.78293 0.002332 0.008453 -0.010726 -In 0.04033 8.78293 2.93015 0.002332 -0.010726 0.008453 -In 8.78293 2.93015 0.04033 -0.010726 0.008453 0.002332 -In 8.78293 0.04033 2.93015 -0.010726 0.002332 0.008453 -In 2.92815 8.78198 5.81496 0.00174 0.002089 -0.010352 -In 2.92815 5.81496 8.78198 0.00174 -0.010352 0.002089 -In 8.78198 2.92815 5.81496 0.002089 0.00174 -0.010352 -In 5.81496 2.92815 8.78198 -0.010352 0.00174 0.002089 -In 8.78198 5.81496 2.92815 0.002089 -0.010352 0.00174 -In 5.81496 8.78198 2.92815 -0.010352 0.002089 0.00174 -In 2.92762 2.92762 0.00424 -0.004601 -0.004601 0.002611 -In 2.92762 0.00424 2.92762 -0.004601 0.002611 -0.004601 -In 0.00424 2.92762 2.92762 0.002611 -0.004601 -0.004601 -In 2.92716 2.92716 5.85345 0.010988 0.010988 -0.012183 -In 2.92716 5.85345 2.92716 0.010988 -0.012183 0.010988 -In 5.85345 2.92716 2.92716 -0.012183 0.010988 0.010988 -P 8.81089 8.81089 8.81089 0.024631 0.024631 0.024631 -P 10.14974 10.14974 10.14974 0.012172 0.012172 0.012172 -P 10.1568 7.4095 7.4095 0.02855 -0.001032 -0.001032 -P 7.4095 10.1568 7.4095 -0.001032 0.02855 -0.001032 -P 7.4095 7.4095 10.1568 -0.001032 -0.001032 0.02855 -P 1.51109 10.27896 7.2875 0.008033 -0.013866 -0.005791 -P 1.51109 7.2875 10.27896 0.008033 -0.005791 -0.013866 -P 10.27896 1.51109 7.2875 -0.013866 0.008033 -0.005791 -P 10.27896 7.2875 1.51109 -0.013866 -0.005791 0.008033 -P 7.2875 1.51109 10.27896 -0.005791 0.008033 -0.013866 -P 7.2875 10.27896 1.51109 -0.005791 -0.013866 0.008033 -P 10.27586 10.27586 4.3483 0.002526 0.002526 0.000592 -P 10.27586 4.3483 10.27586 0.002526 0.000592 0.002526 -P 4.3483 10.27586 10.27586 0.000592 0.002526 0.002526 -P 7.28831 7.28831 4.34524 0.008352 0.008352 0.010051 -P 7.28831 4.34524 7.28831 0.008352 0.010051 0.008352 -P 4.34524 7.28831 7.28831 0.010051 0.008352 0.008352 -P 1.45812 1.45812 10.25754 0.003578 0.003578 -0.000398 -P 1.45812 10.25754 1.45812 0.003578 -0.000398 0.003578 -P 10.25754 1.45812 1.45812 -0.000398 0.003578 0.003578 -P 1.46063 7.3047 4.39512 0.005192 -0.005317 0.000113 -P 1.46063 4.39512 7.3047 0.005192 0.000113 -0.005317 -P 7.3047 1.46063 4.39512 -0.005317 0.005192 0.000113 -P 4.39512 1.46063 7.3047 0.000113 0.005192 -0.005317 -P 7.3047 4.39512 1.46063 -0.005317 0.000113 0.005192 -P 4.39512 7.3047 1.46063 0.000113 -0.005317 0.005192 -P 10.26059 4.39316 4.39316 -0.005088 -0.005687 -0.005687 -P 4.39316 10.26059 4.39316 -0.005687 -0.005088 -0.005687 -P 4.39316 4.39316 10.26059 -0.005687 -0.005687 -0.005088 -P 1.46603 1.46603 4.38828 0.012293 0.012293 -0.001611 -P 1.46603 4.38828 1.46603 0.012293 -0.001611 0.012293 -P 4.38828 1.46603 1.46603 -0.001611 0.012293 0.012293 -P 4.38949 4.38949 4.38949 -0.011822 -0.011822 -0.011822 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69568297 stress="1.34907 -0.13428 -0.13428 -0.13428 1.34907 -0.13428 -0.13428 -0.13428 1.34907" pbc="T T T" -In 0.1667 8.77921 8.77921 0.008002 -0.01765 -0.01765 -In 8.77921 0.1667 8.77921 -0.01765 0.008002 -0.01765 -In 8.77921 8.77921 0.1667 -0.01765 -0.01765 0.008002 -In 8.78279 8.78279 5.70087 -0.014436 -0.014436 0.024514 -In 8.78279 5.70087 8.78279 -0.014436 0.024514 -0.014436 -In 5.70087 8.78279 8.78279 0.024514 -0.014436 -0.014436 -In 11.68643 11.68643 11.68643 0.020937 0.020937 0.020937 -In 0.00708 0.00708 5.84919 -0.00128 -0.00128 -0.008749 -In 0.00708 5.84919 0.00708 -0.00128 -0.008749 -0.00128 -In 5.84919 0.00708 0.00708 -0.008749 -0.00128 -0.00128 -In 11.67928 5.88145 5.88145 -0.022662 -3.7e-5 -3.7e-5 -In 5.88145 11.67928 5.88145 -3.7e-5 -0.022662 -3.7e-5 -In 5.88145 5.88145 11.67928 -3.7e-5 -3.7e-5 -0.022662 -In 5.85047 5.85047 5.85047 -0.010506 -0.010506 -0.010506 -In 2.93015 0.0407 8.78267 0.009535 -0.000603 -0.011354 -In 2.93015 8.78267 0.0407 0.009535 -0.011354 -0.000603 -In 0.0407 2.93015 8.78267 -0.000603 0.009535 -0.011354 -In 0.0407 8.78267 2.93015 -0.000603 -0.011354 0.009535 -In 8.78267 2.93015 0.0407 -0.011354 0.009535 -0.000603 -In 8.78267 0.0407 2.93015 -0.011354 -0.000603 0.009535 -In 2.92807 8.78197 5.81426 0.001844 -0.000174 -0.009331 -In 2.92807 5.81426 8.78197 0.001844 -0.009331 -0.000174 -In 8.78197 2.92807 5.81426 -0.000174 0.001844 -0.009331 -In 5.81426 2.92807 8.78197 -0.009331 0.001844 -0.000174 -In 8.78197 5.81426 2.92807 -0.000174 -0.009331 0.001844 -In 5.81426 8.78197 2.92807 -0.009331 -0.000174 0.001844 -In 2.92758 2.92758 0.00435 -0.004095 -0.004095 0.004054 -In 2.92758 0.00435 2.92758 -0.004095 0.004054 -0.004095 -In 0.00435 2.92758 2.92758 0.004054 -0.004095 -0.004095 -In 2.92749 2.92749 5.85363 0.010408 0.010408 -0.012081 -In 2.92749 5.85363 2.92749 0.010408 -0.012081 0.010408 -In 5.85363 2.92749 2.92749 -0.012081 0.010408 0.010408 -P 8.81498 8.81498 8.81498 0.024389 0.024389 0.024389 -P 10.14876 10.14876 10.14876 0.017006 0.017006 0.017006 -P 10.15639 7.41063 7.41063 0.030214 -0.004042 -0.004042 -P 7.41063 10.15639 7.41063 -0.004042 0.030214 -0.004042 -P 7.41063 7.41063 10.15639 -0.004042 -0.004042 0.030214 -P 1.51159 10.27907 7.2869 0.007942 -0.011153 -0.00616 -P 1.51159 7.2869 10.27907 0.007942 -0.00616 -0.011153 -P 10.27907 1.51159 7.2869 -0.011153 0.007942 -0.00616 -P 10.27907 7.2869 1.51159 -0.011153 -0.00616 0.007942 -P 7.2869 1.51159 10.27907 -0.00616 0.007942 -0.011153 -P 7.2869 10.27907 1.51159 -0.00616 -0.011153 0.007942 -P 10.27574 10.27574 4.34763 0.00039 0.00039 0.004074 -P 10.27574 4.34763 10.27574 0.00039 0.004074 0.00039 -P 4.34763 10.27574 10.27574 0.004074 0.00039 0.00039 -P 7.28828 7.28828 4.34462 0.007072 0.007072 0.010537 -P 7.28828 4.34462 7.28828 0.007072 0.010537 0.007072 -P 4.34462 7.28828 7.28828 0.010537 0.007072 0.007072 -P 1.45773 1.45773 10.25758 0.004036 0.004036 -0.003485 -P 1.45773 10.25758 1.45773 0.004036 -0.003485 0.004036 -P 10.25758 1.45773 1.45773 -0.003485 0.004036 0.004036 -P 1.46024 7.30438 4.39535 0.005952 -0.006883 -2.7e-5 -P 1.46024 4.39535 7.30438 0.005952 -2.7e-5 -0.006883 -P 7.30438 1.46024 4.39535 -0.006883 0.005952 -2.7e-5 -P 4.39535 1.46024 7.30438 -2.7e-5 0.005952 -0.006883 -P 7.30438 4.39535 1.46024 -0.006883 -2.7e-5 0.005952 -P 4.39535 7.30438 1.46024 -2.7e-5 -0.006883 0.005952 -P 10.26038 4.3929 4.3929 -0.002186 -0.006865 -0.006865 -P 4.3929 10.26038 4.3929 -0.006865 -0.002186 -0.006865 -P 4.3929 4.3929 10.26038 -0.006865 -0.006865 -0.002186 -P 1.46619 1.46619 4.3884 0.011092 0.011092 -0.000848 -P 1.46619 4.3884 1.46619 0.011092 -0.000848 0.011092 -P 4.3884 1.46619 1.46619 -0.000848 0.011092 0.011092 -P 4.38976 4.38976 4.38976 -0.011574 -0.011574 -0.011574 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.69952052 stress="1.37668 -0.13244 -0.13244 -0.13244 1.37668 -0.13244 -0.13244 -0.13244 1.37668" pbc="T T T" -In 0.17335 8.77624 8.77624 -0.007441 -0.008921 -0.008921 -In 8.77624 0.17335 8.77624 -0.008921 -0.007441 -0.008921 -In 8.77624 8.77624 0.17335 -0.008921 -0.008921 -0.007441 -In 8.78167 8.78167 5.70016 -0.004936 -0.004936 0.037457 -In 8.78167 5.70016 8.78167 -0.004936 0.037457 -0.004936 -In 5.70016 8.78167 8.78167 0.037457 -0.004936 -0.004936 -In 11.68811 11.68811 11.68811 0.017164 0.017164 0.017164 -In 0.00607 0.00607 5.84825 -0.000155 -0.000155 -0.011548 -In 0.00607 5.84825 0.00607 -0.000155 -0.011548 -0.000155 -In 5.84825 0.00607 0.00607 -0.011548 -0.000155 -0.000155 -In 11.67403 5.88343 5.88343 -0.022803 0.000198 0.000198 -In 5.88343 11.67403 5.88343 0.000198 -0.022803 0.000198 -In 5.88343 5.88343 11.67403 0.000198 0.000198 -0.022803 -In 5.85153 5.85153 5.85153 -0.012172 -0.012172 -0.012172 -In 2.93016 0.04182 8.78191 0.012168 -0.009214 -0.012751 -In 2.93016 8.78191 0.04182 0.012168 -0.012751 -0.009214 -In 0.04182 2.93016 8.78191 -0.009214 0.012168 -0.012751 -In 0.04182 8.78191 2.93016 -0.009214 -0.012751 0.012168 -In 8.78191 2.93016 0.04182 -0.012751 0.012168 -0.009214 -In 8.78191 0.04182 2.93016 -0.012751 -0.009214 0.012168 -In 2.92783 8.78195 5.81216 0.001887 -0.006939 -0.005985 -In 2.92783 5.81216 8.78195 0.001887 -0.005985 -0.006939 -In 8.78195 2.92783 5.81216 -0.006939 0.001887 -0.005985 -In 5.81216 2.92783 8.78195 -0.005985 0.001887 -0.006939 -In 8.78195 5.81216 2.92783 -0.006939 -0.005985 0.001887 -In 5.81216 8.78195 2.92783 -0.005985 -0.006939 0.001887 -In 2.92746 2.92746 0.00469 -0.002764 -0.002764 0.008323 -In 2.92746 0.00469 2.92746 -0.002764 0.008323 -0.002764 -In 0.00469 2.92746 2.92746 0.008323 -0.002764 -0.002764 -In 2.92846 2.92846 5.85416 0.008252 0.008252 -0.011444 -In 2.92846 5.85416 2.92846 0.008252 -0.011444 0.008252 -In 5.85416 2.92846 2.92846 -0.011444 0.008252 0.008252 -P 8.82723 8.82723 8.82723 0.008235 0.008235 0.008235 -P 10.14584 10.14584 10.14584 0.041718 0.041718 0.041718 -P 10.15518 7.41403 7.41403 0.035369 -0.01239 -0.01239 -P 7.41403 10.15518 7.41403 -0.01239 0.035369 -0.01239 -P 7.41403 7.41403 10.15518 -0.01239 -0.01239 0.035369 -P 1.51308 10.27941 7.28509 0.007776 -0.002898 -0.007306 -P 1.51308 7.28509 10.27941 0.007776 -0.007306 -0.002898 -P 10.27941 1.51308 7.28509 -0.002898 0.007776 -0.007306 -P 10.27941 7.28509 1.51308 -0.002898 -0.007306 0.007776 -P 7.28509 1.51308 10.27941 -0.007306 0.007776 -0.002898 -P 7.28509 10.27941 1.51308 -0.007306 -0.002898 0.007776 -P 10.27539 10.27539 4.34559 -0.005768 -0.005768 0.014301 -P 10.27539 4.34559 10.27539 -0.005768 0.014301 -0.005768 -P 4.34559 10.27539 10.27539 0.014301 -0.005768 -0.005768 -P 7.28822 7.28822 4.34276 0.003266 0.003266 0.012424 -P 7.28822 4.34276 7.28822 0.003266 0.012424 0.003266 -P 4.34276 7.28822 7.28822 0.012424 0.003266 0.003266 -P 1.45659 1.45659 10.2577 0.00598 0.00598 -0.012587 -P 1.45659 10.2577 1.45659 0.00598 -0.012587 0.00598 -P 10.2577 1.45659 1.45659 -0.012587 0.00598 0.00598 -P 1.45908 7.30341 4.39605 0.008109 -0.011569 -0.00048 -P 1.45908 4.39605 7.30341 0.008109 -0.00048 -0.011569 -P 7.30341 1.45908 4.39605 -0.011569 0.008109 -0.00048 -P 4.39605 1.45908 7.30341 -0.00048 0.008109 -0.011569 -P 7.30341 4.39605 1.45908 -0.011569 -0.00048 0.008109 -P 4.39605 7.30341 1.45908 -0.00048 -0.011569 0.008109 -P 10.25978 4.39213 4.39213 0.006188 -0.009918 -0.009918 -P 4.39213 10.25978 4.39213 -0.009918 0.006188 -0.009918 -P 4.39213 4.39213 10.25978 -0.009918 -0.009918 0.006188 -P 1.46669 1.46669 4.38877 0.007515 0.007515 0.001299 -P 1.46669 4.38877 1.46669 0.007515 0.001299 0.007515 -P 4.38877 1.46669 1.46669 0.001299 0.007515 0.007515 -P 4.39055 4.39055 4.39055 -0.010799 -0.010799 -0.010799 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70173574 stress="1.34751 -0.09205 -0.09205 -0.09205 1.34751 -0.09205 -0.09205 -0.09205 1.34751" pbc="T T T" -In 0.17449 8.77506 8.77506 -0.005471 -0.000553 -0.000553 -In 8.77506 0.17449 8.77506 -0.000553 -0.005471 -0.000553 -In 8.77506 8.77506 0.17449 -0.000553 -0.000553 -0.005471 -In 8.78114 8.78114 5.70203 -0.000718 -0.000718 0.03402 -In 8.78114 5.70203 8.78114 -0.000718 0.03402 -0.000718 -In 5.70203 8.78114 8.78114 0.03402 -0.000718 -0.000718 -In 11.68944 11.68944 11.68944 0.019994 0.019994 0.019994 -In 0.00582 0.00582 5.84741 0.002283 0.002283 -0.007288 -In 0.00582 5.84741 0.00582 0.002283 -0.007288 0.002283 -In 5.84741 0.00582 0.00582 -0.007288 0.002283 0.002283 -In 11.67158 5.8839 5.8839 -0.012049 -0.004361 -0.004361 -In 5.8839 11.67158 5.8839 -0.004361 -0.012049 -0.004361 -In 5.8839 5.8839 11.67158 -0.004361 -0.004361 -0.012049 -In 5.85112 5.85112 5.85112 -0.01017 -0.01017 -0.01017 -In 2.93082 0.04158 8.78104 0.011228 -0.008137 -0.010183 -In 2.93082 8.78104 0.04158 0.011228 -0.010183 -0.008137 -In 0.04158 2.93082 8.78104 -0.008137 0.011228 -0.010183 -In 0.04158 8.78104 2.93082 -0.008137 -0.010183 0.011228 -In 8.78104 2.93082 0.04158 -0.010183 0.011228 -0.008137 -In 8.78104 0.04158 2.93082 -0.010183 -0.008137 0.011228 -In 2.92787 8.78157 5.81135 0.00377 -0.007753 -0.004223 -In 2.92787 5.81135 8.78157 0.00377 -0.004223 -0.007753 -In 8.78157 2.92787 5.81135 -0.007753 0.00377 -0.004223 -In 5.81135 2.92787 8.78157 -0.004223 0.00377 -0.007753 -In 8.78157 5.81135 2.92787 -0.007753 -0.004223 0.00377 -In 5.81135 8.78157 2.92787 -0.004223 -0.007753 0.00377 -In 2.92728 2.92728 0.00522 -0.003934 -0.003934 0.008289 -In 2.92728 0.00522 2.92728 -0.003934 0.008289 -0.003934 -In 0.00522 2.92728 2.92728 0.008289 -0.003934 -0.003934 -In 2.92913 2.92913 5.85366 0.003641 0.003641 -0.006679 -In 2.92913 5.85366 2.92913 0.003641 -0.006679 0.003641 -In 5.85366 2.92913 2.92913 -0.006679 0.003641 0.003641 -P 8.83052 8.83052 8.83052 0.015438 0.015438 0.015438 -P 10.14743 10.14743 10.14743 0.036346 0.036346 0.036346 -P 10.15681 7.41414 7.41414 0.026855 -0.013478 -0.013478 -P 7.41414 10.15681 7.41414 -0.013478 0.026855 -0.013478 -P 7.41414 7.41414 10.15681 -0.013478 -0.013478 0.026855 -P 1.51384 10.27933 7.28428 0.002165 -0.001835 -0.007048 -P 1.51384 7.28428 10.27933 0.002165 -0.007048 -0.001835 -P 10.27933 1.51384 7.28428 -0.001835 0.002165 -0.007048 -P 10.27933 7.28428 1.51384 -0.001835 -0.007048 0.002165 -P 7.28428 1.51384 10.27933 -0.007048 0.002165 -0.001835 -P 7.28428 10.27933 1.51384 -0.007048 -0.001835 0.002165 -P 10.27499 10.27499 4.3459 -0.009886 -0.009886 0.015226 -P 10.27499 4.3459 10.27499 -0.009886 0.015226 -0.009886 -P 4.3459 10.27499 10.27499 0.015226 -0.009886 -0.009886 -P 7.28838 7.28838 4.343 0.00135 0.00135 0.012135 -P 7.28838 4.343 7.28838 0.00135 0.012135 0.00135 -P 4.343 7.28838 7.28838 0.012135 0.00135 0.00135 -P 1.45664 1.45664 10.25705 0.004854 0.004854 -0.015194 -P 1.45664 10.25705 1.45664 0.004854 -0.015194 0.004854 -P 10.25705 1.45664 1.45664 -0.015194 0.004854 0.004854 -P 1.45925 7.30256 4.39618 0.004071 -0.013427 0.001765 -P 1.45925 4.39618 7.30256 0.004071 0.001765 -0.013427 -P 7.30256 1.45925 4.39618 -0.013427 0.004071 0.001765 -P 4.39618 1.45925 7.30256 0.001765 0.004071 -0.013427 -P 7.30256 4.39618 1.45925 -0.013427 0.001765 0.004071 -P 4.39618 7.30256 1.45925 0.001765 -0.013427 0.004071 -P 10.25997 4.39142 4.39142 0.003656 -0.009063 -0.009063 -P 4.39142 10.25997 4.39142 -0.009063 0.003656 -0.009063 -P 4.39142 4.39142 10.25997 -0.009063 -0.009063 0.003656 -P 1.46721 1.46721 4.38892 0.004075 0.004075 0.001108 -P 1.46721 4.38892 1.46721 0.004075 0.001108 0.004075 -P 4.38892 1.46721 1.46721 0.001108 0.004075 0.004075 -P 4.39015 4.39015 4.39015 -0.00542 -0.00542 -0.00542 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70666499 stress="1.27265 0.02536 0.02536 0.02536 1.27265 0.02536 0.02536 0.02536 1.27265" pbc="T T T" -In 0.1779 8.77154 8.77154 -0.000492 0.025903 0.025903 -In 8.77154 0.1779 8.77154 0.025903 -0.000492 0.025903 -In 8.77154 8.77154 0.1779 0.025903 0.025903 -0.000492 -In 8.77956 8.77956 5.70763 0.012576 0.012576 0.022097 -In 8.77956 5.70763 8.77956 0.012576 0.022097 0.012576 -In 5.70763 8.77956 8.77956 0.022097 0.012576 0.012576 -In 11.6934 11.6934 11.6934 0.025972 0.025972 0.025972 -In 0.00509 0.00509 5.84488 0.00972 0.00972 0.00591 -In 0.00509 5.84488 0.00509 0.00972 0.00591 0.00972 -In 5.84488 0.00509 0.00509 0.00591 0.00972 0.00972 -In 11.66423 5.88532 5.88532 0.023403 -0.019027 -0.019027 -In 5.88532 11.66423 5.88532 -0.019027 0.023403 -0.019027 -In 5.88532 5.88532 11.66423 -0.019027 -0.019027 0.023403 -In 5.84987 5.84987 5.84987 -0.003689 -0.003689 -0.003689 -In 2.9328 0.04086 8.77843 0.007574 -0.0046 -0.001296 -In 2.9328 8.77843 0.04086 0.007574 -0.001296 -0.0046 -In 0.04086 2.9328 8.77843 -0.0046 0.007574 -0.001296 -In 0.04086 8.77843 2.9328 -0.0046 -0.001296 0.007574 -In 8.77843 2.9328 0.04086 -0.001296 0.007574 -0.0046 -In 8.77843 0.04086 2.9328 -0.001296 -0.0046 0.007574 -In 2.92801 8.78042 5.80892 0.009306 -0.01002 0.001772 -In 2.92801 5.80892 8.78042 0.009306 0.001772 -0.01002 -In 8.78042 2.92801 5.80892 -0.01002 0.009306 0.001772 -In 5.80892 2.92801 8.78042 0.001772 0.009306 -0.01002 -In 8.78042 5.80892 2.92801 -0.01002 0.001772 0.009306 -In 5.80892 8.78042 2.92801 0.001772 -0.01002 0.009306 -In 2.92675 2.92675 0.0068 -0.008085 -0.008085 0.007616 -In 2.92675 0.0068 2.92675 -0.008085 0.007616 -0.008085 -In 0.0068 2.92675 2.92675 0.007616 -0.008085 -0.008085 -In 2.93115 2.93115 5.85217 -0.01123 -0.01123 0.008189 -In 2.93115 5.85217 2.93115 -0.01123 0.008189 -0.01123 -In 5.85217 2.93115 2.93115 0.008189 -0.01123 -0.01123 -P 8.84037 8.84037 8.84037 0.032659 0.032659 0.032659 -P 10.15218 10.15218 10.15218 0.022861 0.022861 0.022861 -P 10.16172 7.41448 7.41448 0.000412 -0.016781 -0.016781 -P 7.41448 10.16172 7.41448 -0.016781 0.000412 -0.016781 -P 7.41448 7.41448 10.16172 -0.016781 -0.016781 0.000412 -P 1.51614 10.2791 7.28184 -0.014659 0.001189 -0.006218 -P 1.51614 7.28184 10.2791 -0.014659 -0.006218 0.001189 -P 10.2791 1.51614 7.28184 0.001189 -0.014659 -0.006218 -P 10.2791 7.28184 1.51614 0.001189 -0.006218 -0.014659 -P 7.28184 1.51614 10.2791 -0.006218 -0.014659 0.001189 -P 7.28184 10.2791 1.51614 -0.006218 0.001189 -0.014659 -P 10.27381 10.27381 4.34682 -0.022047 -0.022047 0.017881 -P 10.27381 4.34682 10.27381 -0.022047 0.017881 -0.022047 -P 4.34682 10.27381 10.27381 0.017881 -0.022047 -0.022047 -P 7.28887 7.28887 4.34373 -0.004543 -0.004543 0.011482 -P 7.28887 4.34373 7.28887 -0.004543 0.011482 -0.004543 -P 4.34373 7.28887 7.28887 0.011482 -0.004543 -0.004543 -P 1.45682 1.45682 10.25508 0.001975 0.001975 -0.022624 -P 1.45682 10.25508 1.45682 0.001975 -0.022624 0.001975 -P 10.25508 1.45682 1.45682 -0.022624 0.001975 0.001975 -P 1.45975 7.30001 4.39659 -0.008202 -0.018835 0.008468 -P 1.45975 4.39659 7.30001 -0.008202 0.008468 -0.018835 -P 7.30001 1.45975 4.39659 -0.018835 -0.008202 0.008468 -P 4.39659 1.45975 7.30001 0.008468 -0.008202 -0.018835 -P 7.30001 4.39659 1.45975 -0.018835 0.008468 -0.008202 -P 4.39659 7.30001 1.45975 0.008468 -0.018835 -0.008202 -P 10.26056 4.38927 4.38927 -0.004255 -0.006053 -0.006053 -P 4.38927 10.26056 4.38927 -0.006053 -0.004255 -0.006053 -P 4.38927 4.38927 10.26056 -0.006053 -0.006053 -0.004255 -P 1.46877 1.46877 4.38939 -0.006207 -0.006207 0.000401 -P 1.46877 4.38939 1.46877 -0.006207 0.000401 -0.006207 -P 4.38939 1.46877 1.46877 0.000401 -0.006207 -0.006207 -P 4.38895 4.38895 4.38895 0.010816 0.010816 0.010816 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.70937321 stress="1.24345 -0.04345 -0.04345 -0.04345 1.24345 -0.04345 -0.04345 -0.04345 1.24345" pbc="T T T" -In 0.17879 8.77186 8.77186 -0.003718 0.023429 0.023429 -In 8.77186 0.17879 8.77186 0.023429 -0.003718 0.023429 -In 8.77186 8.77186 0.17879 0.023429 0.023429 -0.003718 -In 8.77975 8.77975 5.7102 0.003387 0.003387 0.01986 -In 8.77975 5.7102 8.77975 0.003387 0.01986 0.003387 -In 5.7102 8.77975 8.77975 0.01986 0.003387 0.003387 -In 11.69572 11.69572 11.69572 0.025978 0.025978 0.025978 -In 0.00537 0.00537 5.84449 0.003337 0.003337 0.002832 -In 0.00537 5.84449 0.00537 0.003337 0.002832 0.003337 -In 5.84449 0.00537 0.00537 0.002832 0.003337 0.003337 -In 11.6634 5.88477 5.88477 0.017424 -0.018915 -0.018915 -In 5.88477 11.6634 5.88477 -0.018915 0.017424 -0.018915 -In 5.88477 5.88477 11.6634 -0.018915 -0.018915 0.017424 -In 5.84936 5.84936 5.84936 0.00012 0.00012 0.00012 -In 2.9337 0.04044 8.77767 0.008725 -0.00741 -0.004351 -In 2.9337 8.77767 0.04044 0.008725 -0.004351 -0.00741 -In 0.04044 2.9337 8.77767 -0.00741 0.008725 -0.004351 -In 0.04044 8.77767 2.9337 -0.00741 -0.004351 0.008725 -In 8.77767 2.9337 0.04044 -0.004351 0.008725 -0.00741 -In 8.77767 0.04044 2.9337 -0.004351 -0.00741 0.008725 -In 2.9285 8.77963 5.80835 0.006025 -0.010098 0.004536 -In 2.9285 5.80835 8.77963 0.006025 0.004536 -0.010098 -In 8.77963 2.9285 5.80835 -0.010098 0.006025 0.004536 -In 5.80835 2.9285 8.77963 0.004536 0.006025 -0.010098 -In 8.77963 5.80835 2.9285 -0.010098 0.004536 0.006025 -In 5.80835 8.77963 2.9285 0.004536 -0.010098 0.006025 -In 2.92621 2.92621 0.0076 -0.007271 -0.007271 0.001522 -In 2.92621 0.0076 2.92621 -0.007271 0.001522 -0.007271 -In 0.0076 2.92621 2.92621 0.001522 -0.007271 -0.007271 -In 2.93115 2.93115 5.85217 -0.008971 -0.008971 0.006249 -In 2.93115 5.85217 2.93115 -0.008971 0.006249 -0.008971 -In 5.85217 2.93115 2.93115 0.006249 -0.008971 -0.008971 -P 8.84459 8.84459 8.84459 0.030105 0.030105 0.030105 -P 10.15456 10.15456 10.15456 0.022338 0.022338 0.022338 -P 10.16305 7.41376 7.41376 0.008619 -0.012285 -0.012285 -P 7.41376 10.16305 7.41376 -0.012285 0.008619 -0.012285 -P 7.41376 7.41376 10.16305 -0.012285 -0.012285 0.008619 -P 1.51605 10.27909 7.28088 -0.009992 -0.000421 -0.003923 -P 1.51605 7.28088 10.27909 -0.009992 -0.003923 -0.000421 -P 10.27909 1.51605 7.28088 -0.000421 -0.009992 -0.003923 -P 10.27909 7.28088 1.51605 -0.000421 -0.003923 -0.009992 -P 7.28088 1.51605 10.27909 -0.003923 -0.009992 -0.000421 -P 7.28088 10.27909 1.51605 -0.003923 -0.000421 -0.009992 -P 10.27242 10.27242 4.34793 -0.011342 -0.011342 0.01292 -P 10.27242 4.34793 10.27242 -0.011342 0.01292 -0.011342 -P 4.34793 10.27242 10.27242 0.01292 -0.011342 -0.011342 -P 7.28878 7.28878 4.34448 0.000721 0.000721 0.01345 -P 7.28878 4.34448 7.28878 0.000721 0.01345 0.000721 -P 4.34448 7.28878 7.28878 0.01345 0.000721 0.000721 -P 1.45696 1.45696 10.25346 0.001878 0.001878 -0.017684 -P 1.45696 10.25346 1.45696 0.001878 -0.017684 0.001878 -P 10.25346 1.45696 1.45696 -0.017684 0.001878 0.001878 -P 1.45949 7.29841 4.39711 -0.006368 -0.0099 0.004264 -P 1.45949 4.39711 7.29841 -0.006368 0.004264 -0.0099 -P 7.29841 1.45949 4.39711 -0.0099 -0.006368 0.004264 -P 4.39711 1.45949 7.29841 0.004264 -0.006368 -0.0099 -P 7.29841 4.39711 1.45949 -0.0099 0.004264 -0.006368 -P 4.39711 7.29841 1.45949 0.004264 -0.0099 -0.006368 -P 10.26051 4.3884 4.3884 -0.004209 -0.007302 -0.007302 -P 4.3884 10.26051 4.3884 -0.007302 -0.004209 -0.007302 -P 4.3884 4.3884 10.26051 -0.007302 -0.007302 -0.004209 -P 1.46889 1.46889 4.38953 -0.006542 -0.006542 -0.002949 -P 1.46889 4.38953 1.46889 -0.006542 -0.002949 -0.006542 -P 4.38953 1.46889 1.46889 -0.002949 -0.006542 -0.006542 -P 4.38915 4.38915 4.38915 0.004723 0.004723 0.004723 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71519294 stress="1.15532 -0.23956 -0.23956 -0.23956 1.15532 -0.23956 -0.23956 -0.23956 1.15532" pbc="T T T" -In 0.18145 8.77281 8.77281 -0.013399 0.016389 0.016389 -In 8.77281 0.18145 8.77281 0.016389 -0.013399 0.016389 -In 8.77281 8.77281 0.18145 0.016389 0.016389 -0.013399 -In 8.78031 8.78031 5.71791 -0.023911 -0.023911 0.01382 -In 8.78031 5.71791 8.78031 -0.023911 0.01382 -0.023911 -In 5.71791 8.78031 8.78031 0.01382 -0.023911 -0.023911 -In 11.70268 11.70268 11.70268 0.02472 0.02472 0.02472 -In 0.0062 0.0062 5.84332 -0.01591 -0.01591 -0.006173 -In 0.0062 5.84332 0.0062 -0.01591 -0.006173 -0.01591 -In 5.84332 0.0062 0.0062 -0.006173 -0.01591 -0.01591 -In 11.66091 5.88313 5.88313 -0.000111 -0.018458 -0.018458 -In 5.88313 11.66091 5.88313 -0.018458 -0.000111 -0.018458 -In 5.88313 5.88313 11.66091 -0.018458 -0.018458 -0.000111 -In 5.84782 5.84782 5.84782 0.011984 0.011984 0.011984 -In 2.93639 0.03919 8.7754 0.011664 -0.015675 -0.01304 -In 2.93639 8.7754 0.03919 0.011664 -0.01304 -0.015675 -In 0.03919 2.93639 8.7754 -0.015675 0.011664 -0.01304 -In 0.03919 8.7754 2.93639 -0.015675 -0.01304 0.011664 -In 8.7754 2.93639 0.03919 -0.01304 0.011664 -0.015675 -In 8.7754 0.03919 2.93639 -0.01304 -0.015675 0.011664 -In 2.92997 8.77725 5.80666 -0.003909 -0.010186 0.013211 -In 2.92997 5.80666 8.77725 -0.003909 0.013211 -0.010186 -In 8.77725 2.92997 5.80666 -0.010186 -0.003909 0.013211 -In 5.80666 2.92997 8.77725 0.013211 -0.003909 -0.010186 -In 8.77725 5.80666 2.92997 -0.010186 0.013211 -0.003909 -In 5.80666 8.77725 2.92997 0.013211 -0.010186 -0.003909 -In 2.92461 2.92461 0.00998 -0.005288 -0.005288 -0.017309 -In 2.92461 0.00998 2.92461 -0.005288 -0.017309 -0.005288 -In 0.00998 2.92461 2.92461 -0.017309 -0.005288 -0.005288 -In 2.93113 2.93113 5.85216 -0.002374 -0.002374 0.000334 -In 2.93113 5.85216 2.93113 -0.002374 0.000334 -0.002374 -In 5.85216 2.93113 2.93113 0.000334 -0.002374 -0.002374 -P 8.85725 8.85725 8.85725 0.016763 0.016763 0.016763 -P 10.16171 10.16171 10.16171 0.024385 0.024385 0.024385 -P 10.16705 7.41159 7.41159 0.03322 0.000164 0.000164 -P 7.41159 10.16705 7.41159 0.000164 0.03322 0.000164 -P 7.41159 7.41159 10.16705 0.000164 0.000164 0.03322 -P 1.51576 10.27907 7.27802 0.003943 -0.005115 0.003248 -P 1.51576 7.27802 10.27907 0.003943 0.003248 -0.005115 -P 10.27907 1.51576 7.27802 -0.005115 0.003943 0.003248 -P 10.27907 7.27802 1.51576 -0.005115 0.003248 0.003943 -P 7.27802 1.51576 10.27907 0.003248 0.003943 -0.005115 -P 7.27802 10.27907 1.51576 0.003248 -0.005115 0.003943 -P 10.26826 10.26826 4.35127 0.020921 0.020921 -0.002267 -P 10.26826 4.35127 10.26826 0.020921 -0.002267 0.020921 -P 4.35127 10.26826 10.26826 -0.002267 0.020921 0.020921 -P 7.28851 7.28851 4.34674 0.016051 0.016051 0.019375 -P 7.28851 4.34674 7.28851 0.016051 0.019375 0.016051 -P 4.34674 7.28851 7.28851 0.019375 0.016051 0.016051 -P 1.45739 1.45739 10.24859 0.002316 0.002316 -0.001879 -P 1.45739 10.24859 1.45739 0.002316 -0.001879 0.002316 -P 10.24859 1.45739 1.45739 -0.001879 0.002316 0.002316 -P 1.45871 7.29362 4.39866 -0.000941 0.016924 -0.008445 -P 1.45871 4.39866 7.29362 -0.000941 -0.008445 0.016924 -P 7.29362 1.45871 4.39866 0.016924 -0.000941 -0.008445 -P 4.39866 1.45871 7.29362 -0.008445 -0.000941 0.016924 -P 7.29362 4.39866 1.45871 0.016924 -0.008445 -0.000941 -P 4.39866 7.29362 1.45871 -0.008445 0.016924 -0.000941 -P 10.26036 4.3858 4.3858 -0.004439 -0.010431 -0.010431 -P 4.3858 10.26036 4.3858 -0.010431 -0.004439 -0.010431 -P 4.3858 4.3858 10.26036 -0.010431 -0.010431 -0.004439 -P 1.46924 1.46924 4.38997 -0.007428 -0.007428 -0.01297 -P 1.46924 4.38997 1.46924 -0.007428 -0.01297 -0.007428 -P 4.38997 1.46924 1.46924 -0.01297 -0.007428 -0.007428 -P 4.38977 4.38977 4.38977 -0.013489 -0.013489 -0.013489 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71532811 stress="0.98669 -0.61157 -0.61157 -0.61157 0.98669 -0.61157 -0.61157 -0.61157 0.98669" pbc="T T T" -In 0.18678 8.7747 8.7747 -0.032826 0.003906 0.003906 -In 8.7747 0.18678 8.7747 0.003906 -0.032826 0.003906 -In 8.7747 8.7747 0.18678 0.003906 0.003906 -0.032826 -In 8.78144 8.78144 5.73333 -0.077056 -0.077056 0.005389 -In 8.78144 5.73333 8.78144 -0.077056 0.005389 -0.077056 -In 5.73333 8.78144 8.78144 0.005389 -0.077056 -0.077056 -In 0.00909 0.00909 0.00909 0.018468 0.018468 0.018468 -In 0.00787 0.00787 5.84099 -0.054367 -0.054367 -0.023774 -In 0.00787 5.84099 0.00787 -0.054367 -0.023774 -0.054367 -In 5.84099 0.00787 0.00787 -0.023774 -0.054367 -0.054367 -In 11.65592 5.87986 5.87986 -0.033874 -0.017798 -0.017798 -In 5.87986 11.65592 5.87986 -0.017798 -0.033874 -0.017798 -In 5.87986 5.87986 11.65592 -0.017798 -0.017798 -0.033874 -In 5.84475 5.84475 5.84475 0.036696 0.036696 0.036696 -In 2.94178 0.03669 8.77084 0.016003 -0.031355 -0.028807 -In 2.94178 8.77084 0.03669 0.016003 -0.028807 -0.031355 -In 0.03669 2.94178 8.77084 -0.031355 0.016003 -0.028807 -In 0.03669 8.77084 2.94178 -0.031355 -0.028807 0.016003 -In 8.77084 2.94178 0.03669 -0.028807 0.016003 -0.031355 -In 8.77084 0.03669 2.94178 -0.028807 -0.031355 0.016003 -In 2.9329 8.77249 5.80328 -0.024114 -0.01023 0.0314 -In 2.9329 5.80328 8.77249 -0.024114 0.0314 -0.01023 -In 8.77249 2.9329 5.80328 -0.01023 -0.024114 0.0314 -In 5.80328 2.9329 8.77249 0.0314 -0.024114 -0.01023 -In 8.77249 5.80328 2.9329 -0.01023 0.0314 -0.024114 -In 5.80328 8.77249 2.9329 0.0314 -0.01023 -0.024114 -In 2.92139 2.92139 0.01474 -0.003005 -0.003005 -0.056383 -In 2.92139 0.01474 2.92139 -0.003005 -0.056383 -0.003005 -In 0.01474 2.92139 2.92139 -0.056383 -0.003005 -0.003005 -In 2.9311 2.9311 5.85215 0.010111 0.010111 -0.012362 -In 2.9311 5.85215 2.9311 0.010111 -0.012362 0.010111 -In 5.85215 2.9311 2.9311 -0.012362 0.010111 0.010111 -P 8.88257 8.88257 8.88257 -0.031492 -0.031492 -0.031492 -P 10.176 10.176 10.176 0.045008 0.045008 0.045008 -P 10.17504 7.40725 7.40725 0.083024 0.020758 0.020758 -P 7.40725 10.17504 7.40725 0.020758 0.083024 0.020758 -P 7.40725 7.40725 10.17504 0.020758 0.020758 0.083024 -P 1.51518 10.27904 7.27229 0.031293 -0.014546 0.017926 -P 1.51518 7.27229 10.27904 0.031293 0.017926 -0.014546 -P 10.27904 1.51518 7.27229 -0.014546 0.031293 0.017926 -P 10.27904 7.27229 1.51518 -0.014546 0.017926 0.031293 -P 7.27229 1.51518 10.27904 0.017926 0.031293 -0.014546 -P 7.27229 10.27904 1.51518 0.017926 -0.014546 0.031293 -P 10.25993 10.25993 4.35795 0.085851 0.085851 -0.034602 -P 10.25993 4.35795 10.25993 0.085851 -0.034602 0.085851 -P 4.35795 10.25993 10.25993 -0.034602 0.085851 0.085851 -P 7.28797 7.28797 4.35125 0.046222 0.046222 0.031767 -P 7.28797 4.35125 7.28797 0.046222 0.031767 0.046222 -P 4.35125 7.28797 7.28797 0.031767 0.046222 0.046222 -P 1.45825 1.45825 10.23885 0.006043 0.006043 0.031297 -P 1.45825 10.23885 1.45825 0.006043 0.031297 0.006043 -P 10.23885 1.45825 1.45825 0.031297 0.006043 0.006043 -P 1.45713 7.28404 4.40178 0.009787 0.070884 -0.033987 -P 1.45713 4.40178 7.28404 0.009787 -0.033987 0.070884 -P 7.28404 1.45713 4.40178 0.070884 0.009787 -0.033987 -P 4.40178 1.45713 7.28404 -0.033987 0.009787 0.070884 -P 7.28404 4.40178 1.45713 0.070884 -0.033987 0.009787 -P 4.40178 7.28404 1.45713 -0.033987 0.070884 0.009787 -P 10.26006 4.38059 4.38059 -0.005853 -0.014701 -0.014701 -P 4.38059 10.26006 4.38059 -0.014701 -0.005853 -0.014701 -P 4.38059 4.38059 10.26006 -0.014701 -0.014701 -0.005853 -P 1.46994 1.46994 4.39083 -0.008868 -0.008868 -0.032819 -P 1.46994 4.39083 1.46994 -0.008868 -0.032819 -0.008868 -P 4.39083 1.46994 1.46994 -0.032819 -0.008868 -0.008868 -P 4.39099 4.39099 4.39099 -0.050366 -0.050366 -0.050366 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.6734324 stress="1.1848 -0.22273 -0.22273 -0.22273 1.1848 -0.22273 -0.22273 -0.22273 1.1848" pbc="T T T" -In 0.15804 8.781 8.781 -0.023057 -0.003619 -0.003619 -In 8.781 0.15804 8.781 -0.003619 -0.023057 -0.003619 -In 8.781 8.781 0.15804 -0.003619 -0.003619 -0.023057 -In 8.78086 8.78086 5.69895 -0.005261 -0.005261 0.068887 -In 8.78086 5.69895 8.78086 -0.005261 0.068887 -0.005261 -In 5.69895 8.78086 8.78086 0.068887 -0.005261 -0.005261 -In 11.69896 11.69896 11.69896 -0.013467 -0.013467 -0.013467 -In 0.00936 0.00936 5.84721 0.018474 0.018474 0.034106 -In 0.00936 5.84721 0.00936 0.018474 0.034106 0.018474 -In 5.84721 0.00936 0.00936 0.034106 0.018474 0.018474 -In 11.69873 5.86386 5.86386 -0.012406 0.030955 0.030955 -In 5.86386 11.69873 5.86386 0.030955 -0.012406 0.030955 -In 5.86386 5.86386 11.69873 0.030955 0.030955 -0.012406 -In 5.84565 5.84565 5.84565 -0.006769 -0.006769 -0.006769 -In 2.94009 0.03463 8.78434 -0.077453 0.046943 -0.035126 -In 2.94009 8.78434 0.03463 -0.077453 -0.035126 0.046943 -In 0.03463 2.94009 8.78434 0.046943 -0.077453 -0.035126 -In 0.03463 8.78434 2.94009 0.046943 -0.035126 -0.077453 -In 8.78434 2.94009 0.03463 -0.035126 -0.077453 0.046943 -In 8.78434 0.03463 2.94009 -0.035126 0.046943 -0.077453 -In 2.93989 8.77737 5.8205 -0.077693 0.023243 -0.026752 -In 2.93989 5.8205 8.77737 -0.077693 -0.026752 0.023243 -In 8.77737 2.93989 5.8205 0.023243 -0.077693 -0.026752 -In 5.8205 2.93989 8.77737 -0.026752 -0.077693 0.023243 -In 8.77737 5.8205 2.93989 0.023243 -0.026752 -0.077693 -In 5.8205 8.77737 2.93989 -0.026752 0.023243 -0.077693 -In 2.92779 2.92779 0.00324 -0.014492 -0.014492 -0.006169 -In 2.92779 0.00324 2.92779 -0.014492 -0.006169 -0.014492 -In 0.00324 2.92779 2.92779 -0.006169 -0.014492 -0.014492 -In 2.92824 2.92824 5.85049 -0.010412 -0.010412 0.015462 -In 2.92824 5.85049 2.92824 -0.010412 0.015462 -0.010412 -In 5.85049 2.92824 2.92824 0.015462 -0.010412 -0.010412 -P 8.78221 8.78221 8.78221 0.016657 0.016657 0.016657 -P 10.16774 10.16774 10.16774 -0.037204 -0.037204 -0.037204 -P 10.16788 7.39224 7.39224 -0.017477 0.03935 0.03935 -P 7.39224 10.16788 7.39224 0.03935 -0.017477 0.03935 -P 7.39224 7.39224 10.16788 0.03935 0.03935 -0.017477 -P 1.51793 10.27571 7.28477 -0.036645 -0.001184 0.019057 -P 1.51793 7.28477 10.27571 -0.036645 0.019057 -0.001184 -P 10.27571 1.51793 7.28477 -0.001184 -0.036645 0.019057 -P 10.27571 7.28477 1.51793 -0.001184 0.019057 -0.036645 -P 7.28477 1.51793 10.27571 0.019057 -0.036645 -0.001184 -P 7.28477 10.27571 1.51793 0.019057 -0.001184 -0.036645 -P 10.27642 10.27642 4.34835 -0.00175 -0.00175 0.068304 -P 10.27642 4.34835 10.27642 -0.00175 0.068304 -0.00175 -P 4.34835 10.27642 10.27642 0.068304 -0.00175 -0.00175 -P 7.28433 7.28433 4.34871 0.019911 0.019911 0.060341 -P 7.28433 4.34871 7.28433 0.019911 0.060341 0.019911 -P 4.34871 7.28433 7.28433 0.060341 0.019911 0.019911 -P 1.46719 1.46719 10.24824 -0.030215 -0.030215 0.044749 -P 1.46719 10.24824 1.46719 -0.030215 0.044749 -0.030215 -P 10.24824 1.46719 1.46719 0.044749 -0.030215 -0.030215 -P 1.46986 7.31032 4.3917 -0.022175 -0.040872 0.035336 -P 1.46986 4.3917 7.31032 -0.022175 0.035336 -0.040872 -P 7.31032 1.46986 4.3917 -0.040872 -0.022175 0.035336 -P 4.3917 1.46986 7.31032 0.035336 -0.022175 -0.040872 -P 7.31032 4.3917 1.46986 -0.040872 0.035336 -0.022175 -P 4.3917 7.31032 1.46986 0.035336 -0.040872 -0.022175 -P 10.25214 4.38944 4.38944 0.062897 0.029119 0.029119 -P 4.38944 10.25214 4.38944 0.029119 0.062897 0.029119 -P 4.38944 4.38944 10.25214 0.029119 0.029119 0.062897 -P 1.46944 1.46944 4.38631 -0.009895 -0.009895 0.00462 -P 1.46944 4.38631 1.46944 -0.009895 0.00462 -0.009895 -P 4.38631 1.46944 1.46944 0.00462 -0.009895 -0.009895 -P 4.38685 4.38685 4.38685 0.002838 0.002838 0.002838 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71680218 stress="1.10856 -0.34506 -0.34506 -0.34506 1.10856 -0.34506 -0.34506 -0.34506 1.10856" pbc="T T T" -In 0.18293 8.77333 8.77333 -0.018693 0.01272 0.01272 -In 8.77333 0.18293 8.77333 0.01272 -0.018693 0.01272 -In 8.77333 8.77333 0.18293 0.01272 0.01272 -0.018693 -In 8.78063 8.78063 5.72219 -0.038851 -0.038851 0.011223 -In 8.78063 5.72219 8.78063 -0.038851 0.011223 -0.038851 -In 5.72219 8.78063 8.78063 0.011223 -0.038851 -0.038851 -In -0.00097 -0.00097 -0.00097 0.023502 0.023502 0.023502 -In 0.00666 0.00666 5.84268 -0.026542 -0.026542 -0.011159 -In 0.00666 5.84268 0.00666 -0.026542 -0.011159 -0.026542 -In 5.84268 0.00666 0.00666 -0.011159 -0.026542 -0.026542 -In 11.65952 5.88223 5.88223 -0.009628 -0.01826 -0.01826 -In 5.88223 11.65952 5.88223 -0.01826 -0.009628 -0.01826 -In 5.88223 5.88223 11.65952 -0.01826 -0.01826 -0.009628 -In 5.84697 5.84697 5.84697 0.018694 0.018694 0.018694 -In 2.93789 0.0385 8.77413 0.013129 -0.020178 -0.017687 -In 2.93789 8.77413 0.0385 0.013129 -0.017687 -0.020178 -In 0.0385 2.93789 8.77413 -0.020178 0.013129 -0.017687 -In 0.0385 8.77413 2.93789 -0.020178 -0.017687 0.013129 -In 8.77413 2.93789 0.0385 -0.017687 0.013129 -0.020178 -In 8.77413 0.0385 2.93789 -0.017687 -0.020178 0.013129 -In 2.93078 8.77593 5.80572 -0.009459 -0.010269 0.018119 -In 2.93078 5.80572 8.77593 -0.009459 0.018119 -0.010269 -In 8.77593 2.93078 5.80572 -0.010269 -0.009459 0.018119 -In 5.80572 2.93078 8.77593 0.018119 -0.009459 -0.010269 -In 8.77593 5.80572 2.93078 -0.010269 0.018119 -0.009459 -In 5.80572 8.77593 2.93078 0.018119 -0.010269 -0.009459 -In 2.92371 2.92371 0.0113 -0.004449 -0.004449 -0.027927 -In 2.92371 0.0113 2.92371 -0.004449 -0.027927 -0.004449 -In 0.0113 2.92371 2.92371 -0.027927 -0.004449 -0.004449 -In 2.93112 2.93112 5.85216 0.001174 0.001174 -0.0031 -In 2.93112 5.85216 2.93112 0.001174 -0.0031 0.001174 -In 5.85216 2.93112 2.93112 -0.0031 0.001174 0.001174 -P 8.86428 8.86428 8.86428 0.005996 0.005996 0.005996 -P 10.16568 10.16568 10.16568 0.028031 0.028031 0.028031 -P 10.16927 7.41039 7.41039 0.047023 0.006467 0.006467 -P 7.41039 10.16927 7.41039 0.006467 0.047023 0.006467 -P 7.41039 7.41039 10.16927 0.006467 0.006467 0.047023 -P 1.5156 10.27906 7.27643 0.0116 -0.007724 0.007245 -P 1.5156 7.27643 10.27906 0.0116 0.007245 -0.007724 -P 10.27906 1.5156 7.27643 -0.007724 0.0116 0.007245 -P 10.27906 7.27643 1.5156 -0.007724 0.007245 0.0116 -P 7.27643 1.5156 10.27906 0.007245 0.0116 -0.007724 -P 7.27643 10.27906 1.5156 0.007245 -0.007724 0.0116 -P 10.26595 10.26595 4.35312 0.038892 0.038892 -0.010994 -P 10.26595 4.35312 10.26595 0.038892 -0.010994 0.038892 -P 4.35312 10.26595 10.26595 -0.010994 0.038892 0.038892 -P 7.28836 7.28836 4.34799 0.024505 0.024505 0.022775 -P 7.28836 4.34799 7.28836 0.024505 0.022775 0.024505 -P 4.34799 7.28836 7.28836 0.022775 0.024505 0.024505 -P 1.45763 1.45763 10.24589 0.00301 0.00301 0.007082 -P 1.45763 10.24589 1.45763 0.00301 0.007082 0.00301 -P 10.24589 1.45763 1.45763 0.007082 0.00301 0.00301 -P 1.45827 7.29096 4.39953 0.002036 0.031837 -0.015514 -P 1.45827 4.39953 7.29096 0.002036 -0.015514 0.031837 -P 7.29096 1.45827 4.39953 0.031837 0.002036 -0.015514 -P 4.39953 1.45827 7.29096 -0.015514 0.002036 0.031837 -P 7.29096 4.39953 1.45827 0.031837 -0.015514 0.002036 -P 4.39953 7.29096 1.45827 -0.015514 0.031837 0.002036 -P 10.26027 4.38435 4.38435 -0.00472 -0.011885 -0.011885 -P 4.38435 10.26027 4.38435 -0.011885 -0.00472 -0.011885 -P 4.38435 4.38435 10.26027 -0.011885 -0.011885 -0.00472 -P 1.46943 1.46943 4.39021 -0.007877 -0.007877 -0.018518 -P 1.46943 4.39021 1.46943 -0.007877 -0.018518 -0.007877 -P 4.39021 1.46943 1.46943 -0.018518 -0.007877 -0.007877 -P 4.3901 4.3901 4.3901 -0.023665 -0.023665 -0.023665 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.71826996 stress="1.08234 -0.3352 -0.3352 -0.3352 1.08234 -0.3352 -0.3352 -0.3352 1.08234" pbc="T T T" -In 0.18329 8.77376 8.77376 -0.017402 0.012117 0.012117 -In 8.77376 0.18329 8.77376 0.012117 -0.017402 0.012117 -In 8.77376 8.77376 0.18329 0.012117 0.012117 -0.017402 -In 8.78016 8.78016 5.72424 -0.033397 -0.033397 0.010955 -In 8.78016 5.72424 8.78016 -0.033397 0.010955 -0.033397 -In 5.72424 8.78016 8.78016 0.010955 -0.033397 -0.033397 -In 0.00109 0.00109 0.00109 0.02289 0.02289 0.02289 -In 0.00645 0.00645 5.84222 -0.025269 -0.025269 -0.009716 -In 0.00645 5.84222 0.00645 -0.025269 -0.009716 -0.025269 -In 5.84222 0.00645 0.00645 -0.009716 -0.025269 -0.025269 -In 11.65877 5.88154 5.88154 -0.009999 -0.017615 -0.017615 -In 5.88154 11.65877 5.88154 -0.017615 -0.009999 -0.017615 -In 5.88154 5.88154 11.65877 -0.017615 -0.017615 -0.009999 -In 5.84689 5.84689 5.84689 0.017342 0.017342 0.017342 -In 2.93875 0.03788 8.7733 0.009822 -0.01954 -0.01449 -In 2.93875 8.7733 0.03788 0.009822 -0.01449 -0.01954 -In 0.03788 2.93875 8.7733 -0.01954 0.009822 -0.01449 -In 0.03788 8.7733 2.93875 -0.01954 -0.01449 0.009822 -In 8.7733 2.93875 0.03788 -0.01449 0.009822 -0.01954 -In 8.7733 0.03788 2.93875 -0.01449 -0.01954 0.009822 -In 2.93099 8.77519 5.80559 -0.00993 -0.008489 0.018244 -In 2.93099 5.80559 8.77519 -0.00993 0.018244 -0.008489 -In 8.77519 2.93099 5.80559 -0.008489 -0.00993 0.018244 -In 5.80559 2.93099 8.77519 0.018244 -0.00993 -0.008489 -In 8.77519 5.80559 2.93099 -0.008489 0.018244 -0.00993 -In 5.80559 8.77519 2.93099 0.018244 -0.008489 -0.00993 -In 2.92325 2.92325 0.01144 -0.004487 -0.004487 -0.028864 -In 2.92325 0.01144 2.92325 -0.004487 -0.028864 -0.004487 -In 0.01144 2.92325 2.92325 -0.028864 -0.004487 -0.004487 -In 2.93114 2.93114 5.85211 -7.7e-5 -7.7e-5 -0.004007 -In 2.93114 5.85211 2.93114 -7.7e-5 -0.004007 -7.7e-5 -In 5.85211 2.93114 2.93114 -0.004007 -7.7e-5 -7.7e-5 -P 8.86745 8.86745 8.86745 0.002623 0.002623 0.002623 -P 10.16785 10.16785 10.16785 0.029005 0.029005 0.029005 -P 10.17097 7.40996 7.40996 0.047312 0.006934 0.006934 -P 7.40996 10.17097 7.40996 0.006934 0.047312 0.006934 -P 7.40996 7.40996 10.17097 0.006934 0.006934 0.047312 -P 1.51571 10.27894 7.27585 0.011326 -0.008024 0.008237 -P 1.51571 7.27585 10.27894 0.011326 0.008237 -0.008024 -P 10.27894 1.51571 7.27585 -0.008024 0.011326 0.008237 -P 10.27894 7.27585 1.51571 -0.008024 0.008237 0.011326 -P 7.27585 1.51571 10.27894 0.008237 0.011326 -0.008024 -P 7.27585 10.27894 1.51571 0.008237 -0.008024 0.011326 -P 10.26554 10.26554 4.35376 0.035192 0.035192 -0.010774 -P 10.26554 4.35376 10.26554 0.035192 -0.010774 0.035192 -P 4.35376 10.26554 10.26554 -0.010774 0.035192 0.035192 -P 7.28868 7.28868 4.3489 0.022457 0.022457 0.019753 -P 7.28868 4.3489 7.28868 0.022457 0.019753 0.022457 -P 4.3489 7.28868 7.28868 0.019753 0.022457 0.022457 -P 1.45778 1.45778 10.24481 0.002305 0.002305 0.004744 -P 1.45778 10.24481 1.45778 0.002305 0.004744 0.002305 -P 10.24481 1.45778 1.45778 0.004744 0.002305 0.002305 -P 1.45811 7.2903 4.39967 0.003538 0.031967 -0.015049 -P 1.45811 4.39967 7.2903 0.003538 -0.015049 0.031967 -P 7.2903 1.45811 4.39967 0.031967 0.003538 -0.015049 -P 4.39967 1.45811 7.2903 -0.015049 0.003538 0.031967 -P 7.2903 4.39967 1.45811 0.031967 -0.015049 0.003538 -P 4.39967 7.2903 1.45811 -0.015049 0.031967 0.003538 -P 10.26016 4.38353 4.38353 -0.00808 -0.011019 -0.011019 -P 4.38353 10.26016 4.38353 -0.011019 -0.00808 -0.011019 -P 4.38353 4.38353 10.26016 -0.011019 -0.011019 -0.00808 -P 1.4694 1.4694 4.39002 -0.00806 -0.00806 -0.017584 -P 1.4694 4.39002 1.4694 -0.00806 -0.017584 -0.00806 -P 4.39002 1.4694 1.4694 -0.017584 -0.00806 -0.00806 -P 4.38988 4.38988 4.38988 -0.021585 -0.021585 -0.021585 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72182135 stress="1.00533 -0.30455 -0.30455 -0.30455 1.00533 -0.30455 -0.30455 -0.30455 1.00533" pbc="T T T" -In 0.18436 8.77505 8.77505 -0.013622 0.010683 0.010683 -In 8.77505 0.18436 8.77505 0.010683 -0.013622 0.010683 -In 8.77505 8.77505 0.18436 0.010683 0.010683 -0.013622 -In 8.77876 8.77876 5.73038 -0.01699 -0.01699 0.010551 -In 8.77876 5.73038 8.77876 -0.01699 0.010551 -0.01699 -In 5.73038 8.77876 8.77876 0.010551 -0.01699 -0.01699 -In 0.00726 0.00726 0.00726 0.020801 0.020801 0.020801 -In 0.00582 0.00582 5.84085 -0.021371 -0.021371 -0.005549 -In 0.00582 5.84085 0.00582 -0.021371 -0.005549 -0.021371 -In 5.84085 0.00582 0.00582 -0.005549 -0.021371 -0.021371 -In 11.6565 5.8795 5.8795 -0.011045 -0.015813 -0.015813 -In 5.8795 11.6565 5.8795 -0.015813 -0.011045 -0.015813 -In 5.8795 5.8795 11.6565 -0.015813 -0.015813 -0.011045 -In 5.84664 5.84664 5.84664 0.01351 0.01351 0.01351 -In 2.94133 0.03603 8.77082 -0.000112 -0.017666 -0.004783 -In 2.94133 8.77082 0.03603 -0.000112 -0.004783 -0.017666 -In 0.03603 2.94133 8.77082 -0.017666 -0.000112 -0.004783 -In 0.03603 8.77082 2.94133 -0.017666 -0.004783 -0.000112 -In 8.77082 2.94133 0.03603 -0.004783 -0.000112 -0.017666 -In 8.77082 0.03603 2.94133 -0.004783 -0.017666 -0.000112 -In 2.93162 8.77298 5.80521 -0.011316 -0.003135 0.018666 -In 2.93162 5.80521 8.77298 -0.011316 0.018666 -0.003135 -In 8.77298 2.93162 5.80521 -0.003135 -0.011316 0.018666 -In 5.80521 2.93162 8.77298 0.018666 -0.011316 -0.003135 -In 8.77298 5.80521 2.93162 -0.003135 0.018666 -0.011316 -In 5.80521 8.77298 2.93162 0.018666 -0.003135 -0.011316 -In 2.92188 2.92188 0.01188 -0.004928 -0.004928 -0.031714 -In 2.92188 0.01188 2.92188 -0.004928 -0.031714 -0.004928 -In 0.01188 2.92188 2.92188 -0.031714 -0.004928 -0.004928 -In 2.93118 2.93118 5.85196 -0.00394 -0.00394 -0.006815 -In 2.93118 5.85196 2.93118 -0.00394 -0.006815 -0.00394 -In 5.85196 2.93118 2.93118 -0.006815 -0.00394 -0.00394 -P 8.87695 8.87695 8.87695 -0.009114 -0.009114 -0.009114 -P 10.17436 10.17436 10.17436 0.033337 0.033337 0.033337 -P 10.17608 7.40868 7.40868 0.047994 0.0076 0.0076 -P 7.40868 10.17608 7.40868 0.0076 0.047994 0.0076 -P 7.40868 7.40868 10.17608 0.0076 0.0076 0.047994 -P 1.51604 10.27857 7.2741 0.010497 -0.00895 0.011312 -P 1.51604 7.2741 10.27857 0.010497 0.011312 -0.00895 -P 10.27857 1.51604 7.2741 -0.00895 0.010497 0.011312 -P 10.27857 7.2741 1.51604 -0.00895 0.011312 0.010497 -P 7.2741 1.51604 10.27857 0.011312 0.010497 -0.00895 -P 7.2741 10.27857 1.51604 0.011312 -0.00895 0.010497 -P 10.26433 10.26433 4.35568 0.024226 0.024226 -0.010134 -P 10.26433 4.35568 10.26433 0.024226 -0.010134 0.024226 -P 4.35568 10.26433 10.26433 -0.010134 0.024226 0.024226 -P 7.28962 7.28962 4.3516 0.016215 0.016215 0.010748 -P 7.28962 4.3516 7.28962 0.016215 0.010748 0.016215 -P 4.3516 7.28962 7.28962 0.010748 0.016215 0.016215 -P 1.45823 1.45823 10.24159 0.000498 0.000498 -0.001723 -P 1.45823 10.24159 1.45823 0.000498 -0.001723 0.000498 -P 10.24159 1.45823 1.45823 -0.001723 0.000498 0.000498 -P 1.45763 7.28829 4.40008 0.007941 0.032332 -0.01368 -P 1.45763 4.40008 7.28829 0.007941 -0.01368 0.032332 -P 7.28829 1.45763 4.40008 0.032332 0.007941 -0.01368 -P 4.40008 1.45763 7.28829 -0.01368 0.007941 0.032332 -P 7.28829 4.40008 1.45763 0.032332 -0.01368 0.007941 -P 4.40008 7.28829 1.45763 -0.01368 0.032332 0.007941 -P 10.25983 4.38108 4.38108 -0.018248 -0.008165 -0.008165 -P 4.38108 10.25983 4.38108 -0.008165 -0.018248 -0.008165 -P 4.38108 4.38108 10.25983 -0.008165 -0.008165 -0.018248 -P 1.46928 1.46928 4.38947 -0.008564 -0.008564 -0.014781 -P 1.46928 4.38947 1.46928 -0.008564 -0.014781 -0.008564 -P 4.38947 1.46928 1.46928 -0.014781 -0.008564 -0.008564 -P 4.38922 4.38922 4.38922 -0.01531 -0.01531 -0.01531 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72513014 stress="0.84842 -0.23068 -0.23068 -0.23068 0.84842 -0.23068 -0.23068 -0.23068 0.84842" pbc="T T T" -In 0.1865 8.77762 8.77762 -0.00697 0.008782 0.008782 -In 8.77762 0.1865 8.77762 0.008782 -0.00697 0.008782 -In 8.77762 8.77762 0.1865 0.008782 0.008782 -0.00697 -In 8.77595 8.77595 5.74267 0.016165 0.016165 0.01036 -In 8.77595 5.74267 8.77595 0.016165 0.01036 0.016165 -In 5.74267 8.77595 8.77595 0.01036 0.016165 0.016165 -In 0.0196 0.0196 0.0196 0.014554 0.014554 0.014554 -In 0.00455 0.00455 5.83811 -0.013484 -0.013484 0.002831 -In 0.00455 5.83811 0.00455 -0.013484 0.002831 -0.013484 -In 5.83811 0.00455 0.00455 0.002831 -0.013484 -0.013484 -In 11.65198 5.87541 5.87541 -0.01241 -0.012476 -0.012476 -In 5.87541 11.65198 5.87541 -0.012476 -0.01241 -0.012476 -In 5.87541 5.87541 11.65198 -0.012476 -0.012476 -0.01241 -In 5.84614 5.84614 5.84614 0.005907 0.005907 0.005907 -In 2.94648 0.03232 8.76585 -0.02069 -0.013648 0.015423 -In 2.94648 8.76585 0.03232 -0.02069 0.015423 -0.013648 -In 0.03232 2.94648 8.76585 -0.013648 -0.02069 0.015423 -In 0.03232 8.76585 2.94648 -0.013648 0.015423 -0.02069 -In 8.76585 2.94648 0.03232 0.015423 -0.02069 -0.013648 -In 8.76585 0.03232 2.94648 0.015423 -0.013648 -0.02069 -In 2.93287 8.76855 5.80443 -0.014245 0.007793 0.01989 -In 2.93287 5.80443 8.76855 -0.014245 0.01989 0.007793 -In 8.76855 2.93287 5.80443 0.007793 -0.014245 0.01989 -In 5.80443 2.93287 8.76855 0.01989 -0.014245 0.007793 -In 8.76855 5.80443 2.93287 0.007793 0.01989 -0.014245 -In 5.80443 8.76855 2.93287 0.01989 0.007793 -0.014245 -In 2.91912 2.91912 0.01274 -0.006392 -0.006392 -0.038144 -In 2.91912 0.01274 2.91912 -0.006392 -0.038144 -0.006392 -In 0.01274 2.91912 2.91912 -0.038144 -0.006392 -0.006392 -In 2.93126 2.93126 5.85166 -0.012007 -0.012007 -0.01279 -In 2.93126 5.85166 2.93126 -0.012007 -0.01279 -0.012007 -In 5.85166 2.93126 2.93126 -0.01279 -0.012007 -0.012007 -P 8.89596 8.89596 8.89596 -0.039343 -0.039343 -0.039343 -P 10.1874 10.1874 10.1874 0.048693 0.048693 0.048693 -P 10.18629 7.40612 7.40612 0.049015 0.006144 0.006144 -P 7.40612 10.18629 7.40612 0.006144 0.049015 0.006144 -P 7.40612 7.40612 10.18629 0.006144 0.006144 0.049015 -P 1.5167 10.27782 7.2706 0.008625 -0.010838 0.017686 -P 1.5167 7.2706 10.27782 0.008625 0.017686 -0.010838 -P 10.27782 1.5167 7.2706 -0.010838 0.008625 0.017686 -P 10.27782 7.2706 1.5167 -0.010838 0.017686 0.008625 -P 7.2706 1.5167 10.27782 0.017686 0.008625 -0.010838 -P 7.2706 10.27782 1.5167 0.017686 -0.010838 0.008625 -P 10.26189 10.26189 4.35952 0.002495 0.002495 -0.009355 -P 10.26189 4.35952 10.26189 0.002495 -0.009355 0.002495 -P 4.35952 10.26189 10.26189 -0.009355 0.002495 0.002495 -P 7.29152 7.29152 4.35702 0.003923 0.003923 -0.007039 -P 7.29152 4.35702 7.29152 0.003923 -0.007039 0.003923 -P 4.35702 7.29152 7.29152 -0.007039 0.003923 0.003923 -P 1.45914 1.45914 10.23516 -0.001932 -0.001932 -0.013342 -P 1.45914 10.23516 1.45914 -0.001932 -0.013342 -0.001932 -P 10.23516 1.45914 1.45914 -0.013342 -0.001932 -0.001932 -P 1.45668 7.28428 4.4009 0.016625 0.03318 -0.010892 -P 1.45668 4.4009 7.28428 0.016625 -0.010892 0.03318 -P 7.28428 1.45668 4.4009 0.03318 0.016625 -0.010892 -P 4.4009 1.45668 7.28428 -0.010892 0.016625 0.03318 -P 7.28428 4.4009 1.45668 0.03318 -0.010892 0.016625 -P 4.4009 7.28428 1.45668 -0.010892 0.03318 0.016625 -P 10.25917 4.37618 4.37618 -0.038972 -0.001404 -0.001404 -P 4.37618 10.25917 4.37618 -0.001404 -0.038972 -0.001404 -P 4.37618 4.37618 10.25917 -0.001404 -0.001404 -0.038972 -P 1.46906 1.46906 4.38838 -0.009382 -0.009382 -0.008959 -P 1.46906 4.38838 1.46906 -0.009382 -0.008959 -0.009382 -P 4.38838 1.46906 1.46906 -0.008959 -0.009382 -0.009382 -P 4.38791 4.38791 4.38791 -0.00272 -0.00272 -0.00272 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72737001 stress="0.80189 -0.15989 -0.15989 -0.15989 0.80189 -0.15989 -0.15989 -0.15989 0.80189" pbc="T T T" -In 0.18661 8.7785 8.7785 -0.008855 0.014229 0.014229 -In 8.7785 0.18661 8.7785 0.014229 -0.008855 0.014229 -In 8.7785 8.7785 0.18661 0.014229 0.014229 -0.008855 -In 8.77611 8.77611 5.74552 0.017713 0.017713 0.009286 -In 8.77611 5.74552 8.77611 0.017713 0.009286 0.017713 -In 5.74552 8.77611 8.77611 0.009286 0.017713 0.017713 -In 0.02265 0.02265 0.02265 0.013649 0.013649 0.013649 -In 0.00372 0.00372 5.83769 -0.006682 -0.006682 0.008682 -In 0.00372 5.83769 0.00372 -0.006682 0.008682 -0.006682 -In 5.83769 0.00372 0.00372 0.008682 -0.006682 -0.006682 -In 11.65055 5.87406 5.87406 0.002595 -0.014351 -0.014351 -In 5.87406 11.65055 5.87406 -0.014351 0.002595 -0.014351 -In 5.87406 5.87406 11.65055 -0.014351 -0.014351 0.002595 -In 5.8463 5.8463 5.8463 0.002058 0.002058 0.002058 -In 2.94658 0.03101 8.76555 -0.016897 -0.007338 0.013707 -In 2.94658 8.76555 0.03101 -0.016897 0.013707 -0.007338 -In 0.03101 2.94658 8.76555 -0.007338 -0.016897 0.013707 -In 0.03101 8.76555 2.94658 -0.007338 0.013707 -0.016897 -In 8.76555 2.94658 0.03101 0.013707 -0.016897 -0.007338 -In 8.76555 0.03101 2.94658 0.013707 -0.007338 -0.016897 -In 2.93249 8.76802 5.80515 -0.009512 0.005604 0.017698 -In 2.93249 5.80515 8.76802 -0.009512 0.017698 0.005604 -In 8.76802 2.93249 5.80515 0.005604 -0.009512 0.017698 -In 5.80515 2.93249 8.76802 0.017698 -0.009512 0.005604 -In 8.76802 5.80515 2.93249 0.005604 0.017698 -0.009512 -In 5.80515 8.76802 2.93249 0.017698 0.005604 -0.009512 -In 2.9183 2.9183 0.01125 -0.002963 -0.002963 -0.032109 -In 2.9183 0.01125 2.9183 -0.002963 -0.032109 -0.002963 -In 0.01125 2.9183 2.9183 -0.032109 -0.002963 -0.002963 -In 2.93076 2.93076 5.85105 -0.011176 -0.011176 -0.009446 -In 2.93076 5.85105 2.93076 -0.011176 -0.009446 -0.011176 -In 5.85105 2.93076 2.93076 -0.009446 -0.011176 -0.011176 -P 8.89796 8.89796 8.89796 -0.017884 -0.017884 -0.017884 -P 10.19206 10.19206 10.19206 0.028463 0.028463 0.028463 -P 10.19042 7.40589 7.40589 0.031861 0.001852 0.001852 -P 7.40589 10.19042 7.40589 0.001852 0.031861 0.001852 -P 7.40589 7.40589 10.19042 0.001852 0.001852 0.031861 -P 1.5172 10.27721 7.27069 -0.000972 -0.004768 0.014357 -P 1.5172 7.27069 10.27721 -0.000972 0.014357 -0.004768 -P 10.27721 1.5172 7.27069 -0.004768 -0.000972 0.014357 -P 10.27721 7.27069 1.5172 -0.004768 0.014357 -0.000972 -P 7.27069 1.5172 10.27721 0.014357 -0.000972 -0.004768 -P 7.27069 10.27721 1.5172 0.014357 -0.004768 -0.000972 -P 10.26152 10.26152 4.35987 -0.001722 -0.001722 -0.007611 -P 10.26152 4.35987 10.26152 -0.001722 -0.007611 -0.001722 -P 4.35987 10.26152 10.26152 -0.007611 -0.001722 -0.001722 -P 7.29206 7.29206 4.35777 0.004591 0.004591 -0.00349 -P 7.29206 4.35777 7.29206 0.004591 -0.00349 0.004591 -P 4.35777 7.29206 7.29206 -0.00349 0.004591 0.004591 -P 1.45923 1.45923 10.23332 -0.004919 -0.004919 -0.008578 -P 1.45923 10.23332 1.45923 -0.004919 -0.008578 -0.004919 -P 10.23332 1.45923 1.45923 -0.008578 -0.004919 -0.004919 -P 1.45721 7.28494 4.40059 0.006302 0.021868 -0.00882 -P 1.45721 4.40059 7.28494 0.006302 -0.00882 0.021868 -P 7.28494 1.45721 4.40059 0.021868 0.006302 -0.00882 -P 4.40059 1.45721 7.28494 -0.00882 0.006302 0.021868 -P 7.28494 4.40059 1.45721 0.021868 -0.00882 0.006302 -P 4.40059 7.28494 1.45721 -0.00882 0.021868 0.006302 -P 10.25735 4.37516 4.37516 -0.032651 0.000594 0.000594 -P 4.37516 10.25735 4.37516 0.000594 -0.032651 0.000594 -P 4.37516 4.37516 10.25735 0.000594 0.000594 -0.032651 -P 1.46861 1.46861 4.38777 -0.011922 -0.011922 -0.009616 -P 1.46861 4.38777 1.46861 -0.011922 -0.009616 -0.011922 -P 4.38777 1.46861 1.46861 -0.009616 -0.011922 -0.011922 -P 4.38753 4.38753 4.38753 0.000702 0.000702 0.000702 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.72971017 stress="0.6783 0.02017 0.02017 0.02017 0.6783 0.02017 0.02017 0.02017 0.6783" pbc="T T T" -In 0.1869 8.78071 8.78071 -0.014287 0.028043 0.028043 -In 8.78071 0.1869 8.78071 0.028043 -0.014287 0.028043 -In 8.78071 8.78071 0.1869 0.028043 0.028043 -0.014287 -In 8.7765 8.7765 5.75263 0.021749 0.021749 0.006402 -In 8.7765 5.75263 8.7765 0.021749 0.006402 0.021749 -In 5.75263 8.7765 8.7765 0.006402 0.021749 0.021749 -In 0.03024 0.03024 0.03024 0.011015 0.011015 0.011015 -In 0.00164 0.00164 5.83667 0.01041 0.01041 0.023496 -In 0.00164 5.83667 0.00164 0.01041 0.023496 0.01041 -In 5.83667 0.00164 0.00164 0.023496 0.01041 0.01041 -In 11.647 5.87071 5.87071 0.039854 -0.018977 -0.018977 -In 5.87071 11.647 5.87071 -0.018977 0.039854 -0.018977 -In 5.87071 5.87071 11.647 -0.018977 -0.018977 0.039854 -In 5.8467 5.8467 5.8467 -0.00736 -0.00736 -0.00736 -In 2.94684 0.02772 8.7648 -0.007718 0.008711 0.009881 -In 2.94684 8.7648 0.02772 -0.007718 0.009881 0.008711 -In 0.02772 2.94684 8.7648 0.008711 -0.007718 0.009881 -In 0.02772 8.7648 2.94684 0.008711 0.009881 -0.007718 -In 8.7648 2.94684 0.02772 0.009881 -0.007718 0.008711 -In 8.7648 0.02772 2.94684 0.009881 0.008711 -0.007718 -In 2.93156 8.76671 5.80693 0.002192 0.000368 0.012338 -In 2.93156 5.80693 8.76671 0.002192 0.012338 0.000368 -In 8.76671 2.93156 5.80693 0.000368 0.002192 0.012338 -In 5.80693 2.93156 8.76671 0.012338 0.002192 0.000368 -In 8.76671 5.80693 2.93156 0.000368 0.012338 0.002192 -In 5.80693 8.76671 2.93156 0.012338 0.000368 0.002192 -In 2.91627 2.91627 0.00753 0.005801 0.005801 -0.017409 -In 2.91627 0.00753 2.91627 0.005801 -0.017409 0.005801 -In 0.00753 2.91627 2.91627 -0.017409 0.005801 0.005801 -In 2.92949 2.92949 5.84952 -0.009266 -0.009266 -0.000896 -In 2.92949 5.84952 2.92949 -0.009266 -0.000896 -0.009266 -In 5.84952 2.92949 2.92949 -0.000896 -0.009266 -0.009266 -P 8.90295 8.90295 8.90295 0.034295 0.034295 0.034295 -P 10.2037 10.2037 10.2037 -0.020655 -0.020655 -0.020655 -P 10.20072 7.40531 7.40531 -0.011102 -0.009596 -0.009596 -P 7.40531 10.20072 7.40531 -0.009596 -0.011102 -0.009596 -P 7.40531 7.40531 10.20072 -0.009596 -0.009596 -0.011102 -P 1.51846 10.27567 7.2709 -0.024961 0.010286 0.006208 -P 1.51846 7.2709 10.27567 -0.024961 0.006208 0.010286 -P 10.27567 1.51846 7.2709 0.010286 -0.024961 0.006208 -P 10.27567 7.2709 1.51846 0.010286 0.006208 -0.024961 -P 7.2709 1.51846 10.27567 0.006208 -0.024961 0.010286 -P 7.2709 10.27567 1.51846 0.006208 0.010286 -0.024961 -P 10.26061 10.26061 4.36072 -0.012317 -0.012317 -0.003322 -P 10.26061 4.36072 10.26061 -0.012317 -0.003322 -0.012317 -P 4.36072 10.26061 10.26061 -0.003322 -0.012317 -0.012317 -P 7.29341 7.29341 4.35964 0.006231 0.006231 0.005344 -P 7.29341 4.35964 7.29341 0.006231 0.005344 0.006231 -P 4.35964 7.29341 7.29341 0.005344 0.006231 0.006231 -P 1.45946 1.45946 10.22873 -0.012336 -0.012336 0.003545 -P 1.45946 10.22873 1.45946 -0.012336 0.003545 -0.012336 -P 10.22873 1.45946 1.45946 0.003545 -0.012336 -0.012336 -P 1.45855 7.2866 4.3998 -0.019376 -0.006214 -0.003912 -P 1.45855 4.3998 7.2866 -0.019376 -0.003912 -0.006214 -P 7.2866 1.45855 4.3998 -0.006214 -0.019376 -0.003912 -P 4.3998 1.45855 7.2866 -0.003912 -0.019376 -0.006214 -P 7.2866 4.3998 1.45855 -0.006214 -0.003912 -0.019376 -P 4.3998 7.2866 1.45855 -0.003912 -0.006214 -0.019376 -P 10.25279 4.37262 4.37262 -0.016943 0.005738 0.005738 -P 4.37262 10.25279 4.37262 0.005738 -0.016943 0.005738 -P 4.37262 4.37262 10.25279 0.005738 0.005738 -0.016943 -P 1.46748 1.46748 4.38626 -0.018236 -0.018236 -0.011252 -P 1.46748 4.38626 1.46748 -0.018236 -0.011252 -0.018236 -P 4.38626 1.46748 1.46748 -0.011252 -0.018236 -0.018236 -P 4.38659 4.38659 4.38659 0.009177 0.009177 0.009177 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73202948 stress="0.64304 -0.0675 -0.0675 -0.0675 0.64304 -0.0675 -0.0675 -0.0675 0.64304" pbc="T T T" -In 0.18609 8.7835 8.7835 -0.013536 0.01744 0.01744 -In 8.7835 0.18609 8.7835 0.01744 -0.013536 0.01744 -In 8.7835 8.7835 0.18609 0.01744 0.01744 -0.013536 -In 8.77809 8.77809 5.75614 0.009293 0.009293 0.009043 -In 8.77809 5.75614 8.77809 0.009293 0.009043 0.009293 -In 5.75614 8.77809 8.77809 0.009043 0.009293 0.009293 -In 0.03426 0.03426 0.03426 0.001197 0.001197 0.001197 -In 0.00141 0.00141 5.83775 0.004421 0.004421 0.010336 -In 0.00141 5.83775 0.00141 0.004421 0.010336 0.004421 -In 5.83775 0.00141 0.00141 0.010336 0.004421 0.004421 -In 11.64805 5.86802 5.86802 0.028847 -0.010675 -0.010675 -In 5.86802 11.64805 5.86802 -0.010675 0.028847 -0.010675 -In 5.86802 5.86802 11.64805 -0.010675 -0.010675 0.028847 -In 5.8464 5.8464 5.8464 -0.002785 -0.002785 -0.002785 -In 2.94645 0.02686 8.76512 -0.002164 0.005431 0.003228 -In 2.94645 8.76512 0.02686 -0.002164 0.003228 0.005431 -In 0.02686 2.94645 8.76512 0.005431 -0.002164 0.003228 -In 0.02686 8.76512 2.94645 0.005431 0.003228 -0.002164 -In 8.76512 2.94645 0.02686 0.003228 -0.002164 0.005431 -In 8.76512 0.02686 2.94645 0.003228 0.005431 -0.002164 -In 2.93129 8.76617 5.80851 -0.002793 -0.005822 0.010678 -In 2.93129 5.80851 8.76617 -0.002793 0.010678 -0.005822 -In 8.76617 2.93129 5.80851 -0.005822 -0.002793 0.010678 -In 5.80851 2.93129 8.76617 0.010678 -0.002793 -0.005822 -In 8.76617 5.80851 2.93129 -0.005822 0.010678 -0.002793 -In 5.80851 8.76617 2.93129 0.010678 -0.005822 -0.002793 -In 2.91576 2.91576 0.00477 0.007811 0.007811 -0.010309 -In 2.91576 0.00477 2.91576 0.007811 -0.010309 0.007811 -In 0.00477 2.91576 2.91576 -0.010309 0.007811 0.007811 -In 2.92834 2.92834 5.84879 -0.007815 -0.007815 -0.001379 -In 2.92834 5.84879 2.92834 -0.007815 -0.001379 -0.007815 -In 5.84879 2.92834 2.92834 -0.001379 -0.007815 -0.007815 -P 8.90736 8.90736 8.90736 0.024788 0.024788 0.024788 -P 10.20741 10.20741 10.20741 -0.010129 -0.010129 -0.010129 -P 10.20448 7.40444 7.40444 -0.006237 -0.013653 -0.013653 -P 7.40444 10.20448 7.40444 -0.013653 -0.006237 -0.013653 -P 7.40444 7.40444 10.20448 -0.013653 -0.013653 -0.006237 -P 1.51738 10.27567 7.2714 -0.019101 0.008967 0.005756 -P 1.51738 7.2714 10.27567 -0.019101 0.005756 0.008967 -P 10.27567 1.51738 7.2714 0.008967 -0.019101 0.005756 -P 10.27567 7.2714 1.51738 0.008967 0.005756 -0.019101 -P 7.2714 1.51738 10.27567 0.005756 -0.019101 0.008967 -P 7.2714 10.27567 1.51738 0.005756 0.008967 -0.019101 -P 10.25941 10.25941 4.36087 0.001596 0.001596 -0.001145 -P 10.25941 4.36087 10.25941 0.001596 -0.001145 0.001596 -P 4.36087 10.25941 10.25941 -0.001145 0.001596 0.001596 -P 7.2944 7.2944 4.36081 0.008542 0.008542 0.01275 -P 7.2944 4.36081 7.2944 0.008542 0.01275 0.008542 -P 4.36081 7.2944 7.2944 0.01275 0.008542 0.008542 -P 1.45876 1.45876 10.22697 -0.007574 -0.007574 0.009143 -P 1.45876 10.22697 1.45876 -0.007574 0.009143 -0.007574 -P 10.22697 1.45876 1.45876 0.009143 -0.007574 -0.007574 -P 1.45787 7.28691 4.39921 -0.012224 -0.008202 -0.004659 -P 1.45787 4.39921 7.28691 -0.012224 -0.004659 -0.008202 -P 7.28691 1.45787 4.39921 -0.008202 -0.012224 -0.004659 -P 4.39921 1.45787 7.28691 -0.004659 -0.012224 -0.008202 -P 7.28691 4.39921 1.45787 -0.008202 -0.004659 -0.012224 -P 4.39921 7.28691 1.45787 -0.004659 -0.008202 -0.012224 -P 10.2497 4.37189 4.37189 -0.004312 0.005323 0.005323 -P 4.37189 10.2497 4.37189 0.005323 -0.004312 0.005323 -P 4.37189 4.37189 10.2497 0.005323 0.005323 -0.004312 -P 1.4658 1.4658 4.38487 -0.011667 -0.011667 -0.011167 -P 1.4658 4.38487 1.4658 -0.011667 -0.011167 -0.011667 -P 4.38487 1.4658 1.4658 -0.011167 -0.011667 -0.011667 -P 4.38678 4.38678 4.38678 0.000618 0.000618 0.000618 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73369032 stress="0.58828 -0.20635 -0.20635 -0.20635 0.58828 -0.20635 -0.20635 -0.20635 0.58828" pbc="T T T" -In 0.18478 8.78799 8.78799 -0.01242 0.000301 0.000301 -In 8.78799 0.18478 8.78799 0.000301 -0.01242 0.000301 -In 8.78799 8.78799 0.18478 0.000301 0.000301 -0.01242 -In 8.78065 8.78065 5.76179 -0.010545 -0.010545 0.013835 -In 8.78065 5.76179 8.78065 -0.010545 0.013835 -0.010545 -In 5.76179 8.78065 8.78065 0.013835 -0.010545 -0.010545 -In 0.04074 0.04074 0.04074 -0.015208 -0.015208 -0.015208 -In 0.00105 0.00105 5.8395 -0.005088 -0.005088 -0.010775 -In 0.00105 5.8395 0.00105 -0.005088 -0.010775 -0.005088 -In 5.8395 0.00105 0.00105 -0.010775 -0.005088 -0.005088 -In 11.64975 5.86368 5.86368 0.011263 0.002631 0.002631 -In 5.86368 11.64975 5.86368 0.002631 0.011263 0.002631 -In 5.86368 5.86368 11.64975 0.002631 0.002631 0.011263 -In 5.84591 5.84591 5.84591 0.004647 0.004647 0.004647 -In 2.94583 0.02547 8.76564 0.006771 0.000163 -0.007371 -In 2.94583 8.76564 0.02547 0.006771 -0.007371 0.000163 -In 0.02547 2.94583 8.76564 0.000163 0.006771 -0.007371 -In 0.02547 8.76564 2.94583 0.000163 -0.007371 0.006771 -In 8.76564 2.94583 0.02547 -0.007371 0.006771 0.000163 -In 8.76564 0.02547 2.94583 -0.007371 0.000163 0.006771 -In 2.93087 8.76529 5.81106 -0.010808 -0.015641 0.007997 -In 2.93087 5.81106 8.76529 -0.010808 0.007997 -0.015641 -In 8.76529 2.93087 5.81106 -0.015641 -0.010808 0.007997 -In 5.81106 2.93087 8.76529 0.007997 -0.010808 -0.015641 -In 8.76529 5.81106 2.93087 -0.015641 0.007997 -0.010808 -In 5.81106 8.76529 2.93087 0.007997 -0.015641 -0.010808 -In 2.91494 2.91494 0.00033 0.011024 0.011024 0.000938 -In 2.91494 0.00033 2.91494 0.011024 0.000938 0.011024 -In 0.00033 2.91494 2.91494 0.000938 0.011024 0.011024 -In 2.92648 2.92648 5.84762 -0.005448 -0.005448 -0.002122 -In 2.92648 5.84762 2.92648 -0.005448 -0.002122 -0.005448 -In 5.84762 2.92648 2.92648 -0.002122 -0.005448 -0.005448 -P 8.91445 8.91445 8.91445 0.009718 0.009718 0.009718 -P 10.21339 10.21339 10.21339 0.007662 0.007662 0.007662 -P 10.21053 7.40302 7.40302 0.001634 -0.020854 -0.020854 -P 7.40302 10.21053 7.40302 -0.020854 0.001634 -0.020854 -P 7.40302 7.40302 10.21053 -0.020854 -0.020854 0.001634 -P 1.51563 10.27567 7.27221 -0.00969 0.00675 0.005093 -P 1.51563 7.27221 10.27567 -0.00969 0.005093 0.00675 -P 10.27567 1.51563 7.27221 0.00675 -0.00969 0.005093 -P 10.27567 7.27221 1.51563 0.00675 0.005093 -0.00969 -P 7.27221 1.51563 10.27567 0.005093 -0.00969 0.00675 -P 7.27221 10.27567 1.51563 0.005093 0.00675 -0.00969 -P 10.25747 10.25747 4.36112 0.023879 0.023879 0.002169 -P 10.25747 4.36112 10.25747 0.023879 0.002169 0.023879 -P 4.36112 10.25747 10.25747 0.002169 0.023879 0.023879 -P 7.296 7.296 4.36268 0.012149 0.012149 0.024578 -P 7.296 4.36268 7.296 0.012149 0.024578 0.012149 -P 4.36268 7.296 7.296 0.024578 0.012149 0.012149 -P 1.45762 1.45762 10.22413 7.1e-5 7.1e-5 0.018207 -P 1.45762 10.22413 1.45762 7.1e-5 0.018207 7.1e-5 -P 10.22413 1.45762 1.45762 0.018207 7.1e-5 7.1e-5 -P 1.45677 7.28741 4.39825 -0.000753 -0.01144 -0.005818 -P 1.45677 4.39825 7.28741 -0.000753 -0.005818 -0.01144 -P 7.28741 1.45677 4.39825 -0.01144 -0.000753 -0.005818 -P 4.39825 1.45677 7.28741 -0.005818 -0.000753 -0.01144 -P 7.28741 4.39825 1.45677 -0.01144 -0.005818 -0.000753 -P 4.39825 7.28741 1.45677 -0.005818 -0.01144 -0.000753 -P 10.24473 4.37071 4.37071 0.016031 0.004757 0.004757 -P 4.37071 10.24473 4.37071 0.004757 0.016031 0.004757 -P 4.37071 4.37071 10.24473 0.004757 0.004757 0.016031 -P 1.46309 1.46309 4.38263 -0.001122 -0.001122 -0.010991 -P 1.46309 4.38263 1.46309 -0.001122 -0.010991 -0.001122 -P 4.38263 1.46309 1.46309 -0.010991 -0.001122 -0.001122 -P 4.38709 4.38709 4.38709 -0.013181 -0.013181 -0.013181 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73506582 stress="0.53773 -0.17266 -0.17266 -0.17266 0.53773 -0.17266 -0.17266 -0.17266 0.53773" pbc="T T T" -In 0.18321 8.78975 8.78975 -0.01205 -0.009253 -0.009253 -In 8.78975 0.18321 8.78975 -0.009253 -0.01205 -0.009253 -In 8.78975 8.78975 0.18321 -0.009253 -0.009253 -0.01205 -In 8.78072 8.78072 5.76517 0.008175 0.008175 0.007971 -In 8.78072 5.76517 8.78072 0.008175 0.007971 0.008175 -In 5.76517 8.78072 8.78072 0.007971 0.008175 0.008175 -In 0.04193 0.04193 0.04193 -0.012522 -0.012522 -0.012522 -In 0.00047 0.00047 5.83925 0.004693 0.004693 -0.010333 -In 0.00047 5.83925 0.00047 0.004693 -0.010333 0.004693 -In 5.83925 0.00047 0.00047 -0.010333 0.004693 0.004693 -In 11.65138 5.86223 5.86223 -0.000263 0.003052 0.003052 -In 5.86223 11.65138 5.86223 0.003052 -0.000263 0.003052 -In 5.86223 5.86223 11.65138 0.003052 0.003052 -0.000263 -In 5.84612 5.84612 5.84612 -0.003205 -0.003205 -0.003205 -In 2.94617 0.02495 8.7652 0.001192 0.002426 0.001263 -In 2.94617 8.7652 0.02495 0.001192 0.001263 0.002426 -In 0.02495 2.94617 8.7652 0.002426 0.001192 0.001263 -In 0.02495 8.7652 2.94617 0.002426 0.001263 0.001192 -In 8.7652 2.94617 0.02495 0.001263 0.001192 0.002426 -In 8.7652 0.02495 2.94617 0.001263 0.002426 0.001192 -In 2.92977 8.7636 5.81273 -0.004465 -0.004529 0.00196 -In 2.92977 5.81273 8.7636 -0.004465 0.00196 -0.004529 -In 8.7636 2.92977 5.81273 -0.004529 -0.004465 0.00196 -In 5.81273 2.92977 8.7636 0.00196 -0.004465 -0.004529 -In 8.7636 5.81273 2.92977 -0.004529 0.00196 -0.004465 -In 5.81273 8.7636 2.92977 0.00196 -0.004529 -0.004465 -In 2.91558 2.91558 -0.0013 0.005247 0.005247 0.005253 -In 2.91558 -0.0013 2.91558 0.005247 0.005253 0.005247 -In -0.0013 2.91558 2.91558 0.005253 0.005247 0.005247 -In 2.92529 2.92529 5.84699 -0.006304 -0.006304 -0.00981 -In 2.92529 5.84699 2.92529 -0.006304 -0.00981 -0.006304 -In 5.84699 2.92529 2.92529 -0.00981 -0.006304 -0.006304 -P 8.91803 8.91803 8.91803 0.002937 0.002937 0.002937 -P 10.21636 10.21636 10.21636 0.012375 0.012375 0.012375 -P 10.213 7.40068 7.40068 0.01468 -0.01773 -0.01773 -P 7.40068 10.213 7.40068 -0.01773 0.01468 -0.01773 -P 7.40068 7.40068 10.213 -0.01773 -0.01773 0.01468 -P 1.51413 10.27625 7.27296 -0.00206 -0.002005 0.001595 -P 1.51413 7.27296 10.27625 -0.00206 0.001595 -0.002005 -P 10.27625 1.51413 7.27296 -0.002005 -0.00206 0.001595 -P 10.27625 7.27296 1.51413 -0.002005 0.001595 -0.00206 -P 7.27296 1.51413 10.27625 0.001595 -0.00206 -0.002005 -P 7.27296 10.27625 1.51413 0.001595 -0.002005 -0.00206 -P 10.25878 10.25878 4.36141 6.0e-5 6.0e-5 0.006367 -P 10.25878 4.36141 10.25878 6.0e-5 0.006367 6.0e-5 -P 4.36141 10.25878 10.25878 0.006367 6.0e-5 6.0e-5 -P 7.29767 7.29767 4.36552 0.002022 0.002022 0.008157 -P 7.29767 4.36552 7.29767 0.002022 0.008157 0.002022 -P 4.36552 7.29767 7.29767 0.008157 0.002022 0.002022 -P 1.45719 1.45719 10.22461 0.005646 0.005646 0.003056 -P 1.45719 10.22461 1.45719 0.005646 0.003056 0.005646 -P 10.22461 1.45719 1.45719 0.003056 0.005646 0.005646 -P 1.45628 7.28662 4.39737 0.007026 -0.00756 -0.001983 -P 1.45628 4.39737 7.28662 0.007026 -0.001983 -0.00756 -P 7.28662 1.45628 4.39737 -0.00756 0.007026 -0.001983 -P 4.39737 1.45628 7.28662 -0.001983 0.007026 -0.00756 -P 7.28662 4.39737 1.45628 -0.00756 -0.001983 0.007026 -P 4.39737 7.28662 1.45628 -0.001983 -0.00756 0.007026 -P 10.24419 4.37066 4.37066 -0.00274 0.005684 0.005684 -P 4.37066 10.24419 4.37066 0.005684 -0.00274 0.005684 -P 4.37066 4.37066 10.24419 0.005684 0.005684 -0.00274 -P 1.46195 1.46195 4.38082 0.003136 0.003136 -0.000411 -P 1.46195 4.38082 1.46195 0.003136 -0.000411 0.003136 -P 4.38082 1.46195 1.46195 -0.000411 0.003136 0.003136 -P 4.38607 4.38607 4.38607 -0.004036 -0.004036 -0.004036 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73531403 stress="0.4965 -0.15098 -0.15098 -0.15098 0.4965 -0.15098 -0.15098 -0.15098 0.4965" pbc="T T T" -In 0.18227 8.7908 8.7908 -0.012126 -0.014665 -0.014665 -In 8.7908 0.18227 8.7908 -0.014665 -0.012126 -0.014665 -In 8.7908 8.7908 0.18227 -0.014665 -0.014665 -0.012126 -In 8.78077 8.78077 5.76719 0.019331 0.019331 0.005102 -In 8.78077 5.76719 8.78077 0.019331 0.005102 0.019331 -In 5.76719 8.78077 8.78077 0.005102 0.019331 0.019331 -In 0.04264 0.04264 0.04264 -0.010611 -0.010611 -0.010611 -In 0.00012 0.00012 5.8391 0.010433 0.010433 -0.010081 -In 0.00012 5.8391 0.00012 0.010433 -0.010081 0.010433 -In 5.8391 0.00012 0.00012 -0.010081 0.010433 0.010433 -In 11.65236 5.86136 5.86136 -0.006915 0.003075 0.003075 -In 5.86136 11.65236 5.86136 0.003075 -0.006915 0.003075 -In 5.86136 5.86136 11.65236 0.003075 0.003075 -0.006915 -In 5.84624 5.84624 5.84624 -0.007769 -0.007769 -0.007769 -In 2.94637 0.02464 8.76494 -0.002074 0.003642 0.006372 -In 2.94637 8.76494 0.02464 -0.002074 0.006372 0.003642 -In 0.02464 2.94637 8.76494 0.003642 -0.002074 0.006372 -In 0.02464 8.76494 2.94637 0.003642 0.006372 -0.002074 -In 8.76494 2.94637 0.02464 0.006372 -0.002074 0.003642 -In 8.76494 0.02464 2.94637 0.006372 0.003642 -0.002074 -In 2.92911 8.76259 5.81373 -0.000858 0.001838 -0.001323 -In 2.92911 5.81373 8.76259 -0.000858 -0.001323 0.001838 -In 8.76259 2.92911 5.81373 0.001838 -0.000858 -0.001323 -In 5.81373 2.92911 8.76259 -0.001323 -0.000858 0.001838 -In 8.76259 5.81373 2.92911 0.001838 -0.001323 -0.000858 -In 5.81373 8.76259 2.92911 -0.001323 0.001838 -0.000858 -In 2.91596 2.91596 -0.00228 0.001846 0.001846 0.00751 -In 2.91596 -0.00228 2.91596 0.001846 0.00751 0.001846 -In -0.00228 2.91596 2.91596 0.00751 0.001846 0.001846 -In 2.92458 2.92458 5.84661 -0.007004 -0.007004 -0.014455 -In 2.92458 5.84661 2.92458 -0.007004 -0.014455 -0.007004 -In 5.84661 2.92458 2.92458 -0.014455 -0.007004 -0.007004 -P 8.92017 8.92017 8.92017 -0.000962 -0.000962 -0.000962 -P 10.21814 10.21814 10.21814 0.015412 0.015412 0.015412 -P 10.21448 7.39927 7.39927 0.022613 -0.016008 -0.016008 -P 7.39927 10.21448 7.39927 -0.016008 0.022613 -0.016008 -P 7.39927 7.39927 10.21448 -0.016008 -0.016008 0.022613 -P 1.51322 10.2766 7.27341 0.002524 -0.007258 -0.000484 -P 1.51322 7.27341 10.2766 0.002524 -0.000484 -0.007258 -P 10.2766 1.51322 7.27341 -0.007258 0.002524 -0.000484 -P 10.2766 7.27341 1.51322 -0.007258 -0.000484 0.002524 -P 7.27341 1.51322 10.2766 -0.000484 0.002524 -0.007258 -P 7.27341 10.2766 1.51322 -0.000484 -0.007258 0.002524 -P 10.25957 10.25957 4.36158 -0.014241 -0.014241 0.008738 -P 10.25957 4.36158 10.25957 -0.014241 0.008738 -0.014241 -P 4.36158 10.25957 10.25957 0.008738 -0.014241 -0.014241 -P 7.29866 7.29866 4.36723 -0.004017 -0.004017 -0.00166 -P 7.29866 4.36723 7.29866 -0.004017 -0.00166 -0.004017 -P 4.36723 7.29866 7.29866 -0.00166 -0.004017 -0.004017 -P 1.45693 1.45693 10.22489 0.009034 0.009034 -0.006052 -P 1.45693 10.22489 1.45693 0.009034 -0.006052 0.009034 -P 10.22489 1.45693 1.45693 -0.006052 0.009034 0.009034 -P 1.45599 7.28614 4.39685 0.011759 -0.005179 0.000281 -P 1.45599 4.39685 7.28614 0.011759 0.000281 -0.005179 -P 7.28614 1.45599 4.39685 -0.005179 0.011759 0.000281 -P 4.39685 1.45599 7.28614 0.000281 0.011759 -0.005179 -P 7.28614 4.39685 1.45599 -0.005179 0.000281 0.011759 -P 4.39685 7.28614 1.45599 0.000281 -0.005179 0.011759 -P 10.24387 4.37064 4.37064 -0.014058 0.006296 0.006296 -P 4.37064 10.24387 4.37064 0.006296 -0.014058 0.006296 -P 4.37064 4.37064 10.24387 0.006296 0.006296 -0.014058 -P 1.46126 1.46126 4.37974 0.005688 0.005688 0.005847 -P 1.46126 4.37974 1.46126 0.005688 0.005847 0.005688 -P 4.37974 1.46126 1.46126 0.005847 0.005688 0.005688 -P 4.38546 4.38546 4.38546 0.001455 0.001455 0.001455 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.67962963 stress="1.214 0.11338 0.11338 0.11338 1.214 0.11338 0.11338 0.11338 1.214" pbc="T T T" -In 0.15768 8.78116 8.78116 -0.025318 -0.008324 -0.008324 -In 8.78116 0.15768 8.78116 -0.008324 -0.025318 -0.008324 -In 8.78116 8.78116 0.15768 -0.008324 -0.008324 -0.025318 -In 8.78096 8.78096 5.70069 -0.009509 -0.009509 0.062138 -In 8.78096 5.70069 8.78096 -0.009509 0.062138 -0.009509 -In 5.70069 8.78096 8.78096 0.062138 -0.009509 -0.009509 -In 11.69964 11.69964 11.69964 -0.033043 -0.033043 -0.033043 -In 0.01017 0.01017 5.84761 0.009703 0.009703 0.040513 -In 0.01017 5.84761 0.01017 0.009703 0.040513 0.009703 -In 5.84761 0.01017 0.01017 0.040513 0.009703 0.009703 -In 11.69931 5.86385 5.86385 -0.029628 0.044623 0.044623 -In 5.86385 11.69931 5.86385 0.044623 -0.029628 0.044623 -In 5.86385 5.86385 11.69931 0.044623 0.044623 -0.029628 -In 5.84538 5.84538 5.84538 -0.00419 -0.00419 -0.00419 -In 2.9349 0.03768 8.78293 -0.004645 0.005448 -0.023224 -In 2.9349 8.78293 0.03768 -0.004645 -0.023224 0.005448 -In 0.03768 2.9349 8.78293 0.005448 -0.004645 -0.023224 -In 0.03768 8.78293 2.9349 0.005448 -0.023224 -0.004645 -In 8.78293 2.9349 0.03768 -0.023224 -0.004645 0.005448 -In 8.78293 0.03768 2.9349 -0.023224 0.005448 -0.004645 -In 2.93461 8.77897 5.81804 -0.002829 0.002718 0.011067 -In 2.93461 5.81804 8.77897 -0.002829 0.011067 0.002718 -In 8.77897 2.93461 5.81804 0.002718 -0.002829 0.011067 -In 5.81804 2.93461 8.77897 0.011067 -0.002829 0.002718 -In 8.77897 5.81804 2.93461 0.002718 0.011067 -0.002829 -In 5.81804 8.77897 2.93461 0.011067 0.002718 -0.002829 -In 2.9263 2.9263 0.00346 0.010073 0.010073 -0.012863 -In 2.9263 0.00346 2.9263 0.010073 -0.012863 0.010073 -In 0.00346 2.9263 2.9263 -0.012863 0.010073 0.010073 -In 2.92671 2.92671 5.85108 0.016801 0.016801 0.010013 -In 2.92671 5.85108 2.92671 0.016801 0.010013 0.016801 -In 5.85108 2.92671 2.92671 0.010013 0.016801 0.016801 -P 8.78288 8.78288 8.78288 0.009497 0.009497 0.009497 -P 10.16632 10.16632 10.16632 -0.023622 -0.023622 -0.023622 -P 10.16652 7.39311 7.39311 0.003285 0.038479 0.038479 -P 7.39311 10.16652 7.39311 0.038479 0.003285 0.038479 -P 7.39311 7.39311 10.16652 0.038479 0.038479 0.003285 -P 1.51767 10.27508 7.28506 -0.046909 0.011439 0.021479 -P 1.51767 7.28506 10.27508 -0.046909 0.021479 0.011439 -P 10.27508 1.51767 7.28506 0.011439 -0.046909 0.021479 -P 10.27508 7.28506 1.51767 0.011439 0.021479 -0.046909 -P 7.28506 1.51767 10.27508 0.021479 -0.046909 0.011439 -P 7.28506 10.27508 1.51767 0.021479 0.011439 -0.046909 -P 10.2761 10.2761 4.35396 0.004622 0.004622 -0.016412 -P 10.2761 4.35396 10.2761 0.004622 -0.016412 0.004622 -P 4.35396 10.2761 10.2761 -0.016412 0.004622 0.004622 -P 7.28442 7.28442 4.35448 0.02646 0.02646 -0.031266 -P 7.28442 4.35448 7.28442 0.02646 -0.031266 0.02646 -P 4.35448 7.28442 7.28442 -0.031266 0.02646 0.02646 -P 1.46631 1.46631 10.2483 -0.024726 -0.024726 0.063609 -P 1.46631 10.2483 1.46631 -0.024726 0.063609 -0.024726 -P 10.2483 1.46631 1.46631 0.063609 -0.024726 -0.024726 -P 1.47012 7.30912 4.39478 -0.036998 -0.033804 -0.013849 -P 1.47012 4.39478 7.30912 -0.036998 -0.013849 -0.033804 -P 7.30912 1.47012 4.39478 -0.033804 -0.036998 -0.013849 -P 4.39478 1.47012 7.30912 -0.013849 -0.036998 -0.033804 -P 7.30912 4.39478 1.47012 -0.033804 -0.013849 -0.036998 -P 4.39478 7.30912 1.47012 -0.013849 -0.033804 -0.036998 -P 10.25385 4.39155 4.39155 0.053298 -0.002231 -0.002231 -P 4.39155 10.25385 4.39155 -0.002231 0.053298 -0.002231 -P 4.39155 4.39155 10.25385 -0.002231 -0.002231 0.053298 -P 1.46938 1.46938 4.38722 -0.012871 -0.012871 -0.012375 -P 1.46938 4.38722 1.46938 -0.012871 -0.012375 -0.012871 -P 4.38722 1.46938 1.46938 -0.012375 -0.012871 -0.012871 -P 4.38799 4.38799 4.38799 -0.019622 -0.019622 -0.019622 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73645078 stress="0.4222 -0.12922 -0.12922 -0.12922 0.4222 -0.12922 -0.12922 -0.12922 0.4222" pbc="T T T" -In 0.17967 8.79098 8.79098 -0.009258 -0.015472 -0.015472 -In 8.79098 0.17967 8.79098 -0.015472 -0.009258 -0.015472 -In 8.79098 8.79098 0.17967 -0.015472 -0.015472 -0.009258 -In 8.78271 8.78271 5.77074 0.009097 0.009097 0.007063 -In 8.78271 5.77074 8.78271 0.009097 0.007063 0.009097 -In 5.77074 8.78271 8.78271 0.007063 0.009097 0.009097 -In 0.04268 0.04268 0.04268 0.001908 0.001908 0.001908 -In 0.00061 0.00061 5.83789 0.00772 0.00772 0.000855 -In 0.00061 5.83789 0.00061 0.00772 0.000855 0.00772 -In 5.83789 0.00061 0.00061 0.000855 0.00772 0.00772 -In 11.65316 5.86035 5.86035 -0.003034 -0.005533 -0.005533 -In 5.86035 11.65316 5.86035 -0.005533 -0.003034 -0.005533 -In 5.86035 5.86035 11.65316 -0.005533 -0.005533 -0.003034 -In 5.84568 5.84568 5.84568 -0.007012 -0.007012 -0.007012 -In 2.94648 0.02452 8.76516 0.000158 0.002676 0.001235 -In 2.94648 8.76516 0.02452 0.000158 0.001235 0.002676 -In 0.02452 2.94648 8.76516 0.002676 0.000158 0.001235 -In 0.02452 8.76516 2.94648 0.002676 0.001235 0.000158 -In 8.76516 2.94648 0.02452 0.001235 0.000158 0.002676 -In 8.76516 0.02452 2.94648 0.001235 0.002676 0.000158 -In 2.92804 8.76124 5.81512 0.00749 0.004983 -0.002491 -In 2.92804 5.81512 8.76124 0.00749 -0.002491 0.004983 -In 8.76124 2.92804 5.81512 0.004983 0.00749 -0.002491 -In 5.81512 2.92804 8.76124 -0.002491 0.00749 0.004983 -In 8.76124 5.81512 2.92804 0.004983 -0.002491 0.00749 -In 5.81512 8.76124 2.92804 -0.002491 0.004983 0.00749 -In 2.91671 2.91671 -0.00303 0.00333 0.00333 0.001424 -In 2.91671 -0.00303 2.91671 0.00333 0.001424 0.00333 -In -0.00303 2.91671 2.91671 0.001424 0.00333 0.00333 -In 2.92283 2.92283 5.84464 0.003562 0.003562 -0.010001 -In 2.92283 5.84464 2.92283 0.003562 -0.010001 0.003562 -In 5.84464 2.92283 2.92283 -0.010001 0.003562 0.003562 -P 8.92332 8.92332 8.92332 0.007781 0.007781 0.007781 -P 10.22232 10.22232 10.22232 0.005355 0.005355 0.005355 -P 10.21891 7.3956 7.3956 0.016175 -0.012327 -0.012327 -P 7.3956 10.21891 7.3956 -0.012327 0.016175 -0.012327 -P 7.3956 7.3956 10.21891 -0.012327 -0.012327 0.016175 -P 1.5121 10.27643 7.27404 0.003513 -0.005727 -0.002235 -P 1.5121 7.27404 10.27643 0.003513 -0.002235 -0.005727 -P 10.27643 1.5121 7.27404 -0.005727 0.003513 -0.002235 -P 10.27643 7.27404 1.5121 -0.005727 -0.002235 0.003513 -P 7.27404 1.5121 10.27643 -0.002235 0.003513 -0.005727 -P 7.27404 10.27643 1.5121 -0.002235 -0.005727 0.003513 -P 10.25938 10.25938 4.36268 -0.010524 -0.010524 -0.000281 -P 10.25938 4.36268 10.25938 -0.010524 -0.000281 -0.010524 -P 4.36268 10.25938 10.25938 -0.000281 -0.010524 -0.010524 -P 7.29978 7.29978 4.36964 -0.002195 -0.002195 -0.006264 -P 7.29978 4.36964 7.29978 -0.002195 -0.006264 -0.002195 -P 4.36964 7.29978 7.29978 -0.006264 -0.002195 -0.002195 -P 1.45742 1.45742 10.22474 0.006497 0.006497 -0.002198 -P 1.45742 10.22474 1.45742 0.006497 -0.002198 0.006497 -P 10.22474 1.45742 1.45742 -0.002198 0.006497 0.006497 -P 1.45669 7.28493 4.39609 0.005833 0.000328 -0.000235 -P 1.45669 4.39609 7.28493 0.005833 -0.000235 0.000328 -P 7.28493 1.45669 4.39609 0.000328 0.005833 -0.000235 -P 4.39609 1.45669 7.28493 -0.000235 0.005833 0.000328 -P 7.28493 4.39609 1.45669 0.000328 -0.000235 0.005833 -P 4.39609 7.28493 1.45669 -0.000235 0.000328 0.005833 -P 10.24203 4.37121 4.37121 -0.013129 0.000269 0.000269 -P 4.37121 10.24203 4.37121 0.000269 -0.013129 0.000269 -P 4.37121 4.37121 10.24203 0.000269 0.000269 -0.013129 -P 1.46078 1.46078 4.37866 0.004635 0.004635 0.000396 -P 1.46078 4.37866 1.46078 0.004635 0.000396 0.004635 -P 4.37866 1.46078 1.46078 0.000396 0.004635 0.004635 -P 4.38468 4.38468 4.38468 0.001049 0.001049 0.001049 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73691616 stress="0.31297 -0.09764 -0.09764 -0.09764 0.31297 -0.09764 -0.09764 -0.09764 0.31297" pbc="T T T" -In 0.17632 8.79121 8.79121 -0.006565 -0.016148 -0.016148 -In 8.79121 0.17632 8.79121 -0.016148 -0.006565 -0.016148 -In 8.79121 8.79121 0.17632 -0.016148 -0.016148 -0.006565 -In 8.78521 8.78521 5.77532 -0.003954 -0.003954 0.010718 -In 8.78521 5.77532 8.78521 -0.003954 0.010718 -0.003954 -In 5.77532 8.78521 8.78521 0.010718 -0.003954 -0.003954 -In 0.04275 0.04275 0.04275 0.018777 0.018777 0.018777 -In 0.00123 0.00123 5.83633 0.004011 0.004011 0.014977 -In 0.00123 5.83633 0.00123 0.004011 0.014977 0.004011 -In 5.83633 0.00123 0.00123 0.014977 0.004011 0.004011 -In 11.6542 5.85904 5.85904 0.002512 -0.017307 -0.017307 -In 5.85904 11.6542 5.85904 -0.017307 0.002512 -0.017307 -In 5.85904 5.85904 11.6542 -0.017307 -0.017307 0.002512 -In 5.84496 5.84496 5.84496 -0.005912 -0.005912 -0.005912 -In 2.94662 0.02437 8.76544 0.003071 0.001303 -0.005442 -In 2.94662 8.76544 0.02437 0.003071 -0.005442 0.001303 -In 0.02437 2.94662 8.76544 0.001303 0.003071 -0.005442 -In 0.02437 8.76544 2.94662 0.001303 -0.005442 0.003071 -In 8.76544 2.94662 0.02437 -0.005442 0.003071 0.001303 -In 8.76544 0.02437 2.94662 -0.005442 0.001303 0.003071 -In 2.92665 8.7595 5.81691 0.018096 0.008775 -0.003691 -In 2.92665 5.81691 8.7595 0.018096 -0.003691 0.008775 -In 8.7595 2.92665 5.81691 0.008775 0.018096 -0.003691 -In 5.81691 2.92665 8.7595 -0.003691 0.018096 0.008775 -In 8.7595 5.81691 2.92665 0.008775 -0.003691 0.018096 -In 5.81691 8.7595 2.92665 -0.003691 0.008775 0.018096 -In 2.91769 2.91769 -0.004 0.005318 0.005318 -0.006821 -In 2.91769 -0.004 2.91769 0.005318 -0.006821 0.005318 -In -0.004 2.91769 2.91769 -0.006821 0.005318 0.005318 -In 2.92057 2.92057 5.84209 0.017105 0.017105 -0.00409 -In 2.92057 5.84209 2.92057 0.017105 -0.00409 0.017105 -In 5.84209 2.92057 2.92057 -0.00409 0.017105 0.017105 -P 8.92738 8.92738 8.92738 0.019922 0.019922 0.019922 -P 10.22771 10.22771 10.22771 -0.007448 -0.007448 -0.007448 -P 10.22462 7.39086 7.39086 0.007774 -0.007787 -0.007787 -P 7.39086 10.22462 7.39086 -0.007787 0.007774 -0.007787 -P 7.39086 7.39086 10.22462 -0.007787 -0.007787 0.007774 -P 1.51065 10.27621 7.27486 0.004806 -0.003792 -0.004463 -P 1.51065 7.27486 10.27621 0.004806 -0.004463 -0.003792 -P 10.27621 1.51065 7.27486 -0.003792 0.004806 -0.004463 -P 10.27621 7.27486 1.51065 -0.003792 -0.004463 0.004806 -P 7.27486 1.51065 10.27621 -0.004463 0.004806 -0.003792 -P 7.27486 10.27621 1.51065 -0.004463 -0.003792 0.004806 -P 10.25914 10.25914 4.3641 -0.005869 -0.005869 -0.012016 -P 10.25914 4.3641 10.25914 -0.005869 -0.012016 -0.005869 -P 4.3641 10.25914 10.25914 -0.012016 -0.005869 -0.005869 -P 7.30123 7.30123 4.37276 0.000114 0.000114 -0.012284 -P 7.30123 4.37276 7.30123 0.000114 -0.012284 0.000114 -P 4.37276 7.30123 7.30123 -0.012284 0.000114 0.000114 -P 1.45804 1.45804 10.22454 0.003283 0.003283 0.002726 -P 1.45804 10.22454 1.45804 0.003283 0.002726 0.003283 -P 10.22454 1.45804 1.45804 0.002726 0.003283 0.003283 -P 1.45758 7.28335 4.3951 -0.001685 0.007509 -0.000935 -P 1.45758 4.3951 7.28335 -0.001685 -0.000935 0.007509 -P 7.28335 1.45758 4.3951 0.007509 -0.001685 -0.000935 -P 4.3951 1.45758 7.28335 -0.000935 -0.001685 0.007509 -P 7.28335 4.3951 1.45758 0.007509 -0.000935 -0.001685 -P 4.3951 7.28335 1.45758 -0.000935 0.007509 -0.001685 -P 10.23965 4.37194 4.37194 -0.012046 -0.007492 -0.007492 -P 4.37194 10.23965 4.37194 -0.007492 -0.012046 -0.007492 -P 4.37194 4.37194 10.23965 -0.007492 -0.007492 -0.012046 -P 1.46015 1.46015 4.37727 0.003227 0.003227 -0.006875 -P 1.46015 4.37727 1.46015 0.003227 -0.006875 0.003227 -P 4.37727 1.46015 1.46015 -0.006875 0.003227 0.003227 -P 4.38367 4.38367 4.38367 0.000547 0.000547 0.000547 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73805935 stress="0.24675 -0.14928 -0.14928 -0.14928 0.24675 -0.14928 -0.14928 -0.14928 0.24675" pbc="T T T" -In 0.17313 8.78976 8.78976 0.006246 -0.010822 -0.010822 -In 8.78976 0.17313 8.78976 -0.010822 0.006246 -0.010822 -In 8.78976 8.78976 0.17313 -0.010822 -0.010822 0.006246 -In 8.7867 8.7867 5.77984 -0.010075 -0.010075 0.007923 -In 8.7867 5.77984 8.7867 -0.010075 0.007923 -0.010075 -In 5.77984 8.7867 8.7867 0.007923 -0.010075 -0.010075 -In 0.04468 0.04468 0.04468 0.021347 0.021347 0.021347 -In 0.0021 0.0021 5.83667 -0.004215 -0.004215 0.005935 -In 0.0021 5.83667 0.0021 -0.004215 0.005935 -0.004215 -In 5.83667 0.0021 0.0021 0.005935 -0.004215 -0.004215 -In 11.65524 5.85632 5.85632 0.007458 -0.016843 -0.016843 -In 5.85632 11.65524 5.85632 -0.016843 0.007458 -0.016843 -In 5.85632 5.85632 11.65524 -0.016843 -0.016843 0.007458 -In 5.84382 5.84382 5.84382 0.003775 0.003775 0.003775 -In 2.94704 0.02438 8.76511 -0.002797 -0.00328 -0.00421 -In 2.94704 8.76511 0.02438 -0.002797 -0.00421 -0.00328 -In 0.02438 2.94704 8.76511 -0.00328 -0.002797 -0.00421 -In 0.02438 8.76511 2.94704 -0.00328 -0.00421 -0.002797 -In 8.76511 2.94704 0.02438 -0.00421 -0.002797 -0.00328 -In 8.76511 0.02438 2.94704 -0.00421 -0.00328 -0.002797 -In 2.92742 8.75906 5.81789 0.005519 0.000715 -7.2e-5 -In 2.92742 5.81789 8.75906 0.005519 -7.2e-5 0.000715 -In 8.75906 2.92742 5.81789 0.000715 0.005519 -7.2e-5 -In 5.81789 2.92742 8.75906 -7.2e-5 0.005519 0.000715 -In 8.75906 5.81789 2.92742 0.000715 -7.2e-5 0.005519 -In 5.81789 8.75906 2.92742 -7.2e-5 0.000715 0.005519 -In 2.91895 2.91895 -0.00541 -0.000262 -0.000262 -0.003647 -In 2.91895 -0.00541 2.91895 -0.000262 -0.003647 -0.000262 -In -0.00541 2.91895 2.91895 -0.003647 -0.000262 -0.000262 -In 2.92058 2.92058 5.83977 0.009614 0.009614 0.008931 -In 2.92058 5.83977 2.92058 0.009614 0.008931 0.009614 -In 5.83977 2.92058 2.92058 0.008931 0.009614 0.009614 -P 8.93243 8.93243 8.93243 0.013336 0.013336 0.013336 -P 10.23102 10.23102 10.23102 0.005227 0.005227 0.005227 -P 10.2297 7.38652 7.38652 -0.002347 -0.013549 -0.013549 -P 7.38652 10.2297 7.38652 -0.013549 -0.002347 -0.013549 -P 7.38652 7.38652 10.2297 -0.013549 -0.013549 -0.002347 -P 1.51005 10.27566 7.27502 0.004467 -0.002949 -0.001772 -P 1.51005 7.27502 10.27566 0.004467 -0.001772 -0.002949 -P 10.27566 1.51005 7.27502 -0.002949 0.004467 -0.001772 -P 10.27566 7.27502 1.51005 -0.002949 -0.001772 0.004467 -P 7.27502 1.51005 10.27566 -0.001772 0.004467 -0.002949 -P 7.27502 10.27566 1.51005 -0.001772 -0.002949 0.004467 -P 10.25837 10.25837 4.36396 0.003977 0.003977 -0.001814 -P 10.25837 4.36396 10.25837 0.003977 -0.001814 0.003977 -P 4.36396 10.25837 10.25837 -0.001814 0.003977 0.003977 -P 7.30233 7.30233 4.37387 -0.000789 -0.000789 0.000645 -P 7.30233 4.37387 7.30233 -0.000789 0.000645 -0.000789 -P 4.37387 7.30233 7.30233 0.000645 -0.000789 -0.000789 -P 1.45884 1.45884 10.22466 0.000708 0.000708 -0.003146 -P 1.45884 10.22466 1.45884 0.000708 -0.003146 0.000708 -P 10.22466 1.45884 1.45884 -0.003146 0.000708 0.000708 -P 1.45809 7.28292 4.39427 0.003286 0.005083 0.003488 -P 1.45809 4.39427 7.28292 0.003286 0.003488 0.005083 -P 7.28292 1.45809 4.39427 0.005083 0.003286 0.003488 -P 4.39427 1.45809 7.28292 0.003488 0.003286 0.005083 -P 7.28292 4.39427 1.45809 0.005083 0.003488 0.003286 -P 4.39427 7.28292 1.45809 0.003488 0.005083 0.003286 -P 10.23665 4.37174 4.37174 0.003283 -0.008396 -0.008396 -P 4.37174 10.23665 4.37174 -0.008396 0.003283 -0.008396 -P 4.37174 4.37174 10.23665 -0.008396 -0.008396 0.003283 -P 1.46001 1.46001 4.37554 0.003839 0.003839 0.000577 -P 1.46001 4.37554 1.46001 0.003839 0.000577 0.003839 -P 4.37554 1.46001 1.46001 0.000577 0.003839 0.003839 -P 4.38297 4.38297 4.38297 0.004941 0.004941 0.004941 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73845473 stress="0.16179 -0.21333 -0.21333 -0.21333 0.16179 -0.21333 -0.21333 -0.21333 0.16179" pbc="T T T" -In 0.16897 8.78786 8.78786 0.022445 -0.003654 -0.003654 -In 8.78786 0.16897 8.78786 -0.003654 0.022445 -0.003654 -In 8.78786 8.78786 0.16897 -0.003654 -0.003654 0.022445 -In 8.78864 8.78864 5.78576 -0.017874 -0.017874 0.004374 -In 8.78864 5.78576 8.78864 -0.017874 0.004374 -0.017874 -In 5.78576 8.78864 8.78864 0.004374 -0.017874 -0.017874 -In 0.0472 0.0472 0.0472 0.024279 0.024279 0.024279 -In 0.00324 0.00324 5.8371 -0.014905 -0.014905 -0.005784 -In 0.00324 5.8371 0.00324 -0.014905 -0.005784 -0.014905 -In 5.8371 0.00324 0.00324 -0.005784 -0.014905 -0.014905 -In 11.65659 5.85276 5.85276 0.014362 -0.016601 -0.016601 -In 5.85276 11.65659 5.85276 -0.016601 0.014362 -0.016601 -In 5.85276 5.85276 11.65659 -0.016601 -0.016601 0.014362 -In 5.84233 5.84233 5.84233 0.016549 0.016549 0.016549 -In 2.94758 0.0244 8.76468 -0.010533 -0.009222 -0.002491 -In 2.94758 8.76468 0.0244 -0.010533 -0.002491 -0.009222 -In 0.0244 2.94758 8.76468 -0.009222 -0.010533 -0.002491 -In 0.0244 8.76468 2.94758 -0.009222 -0.002491 -0.010533 -In 8.76468 2.94758 0.0244 -0.002491 -0.010533 -0.009222 -In 8.76468 0.0244 2.94758 -0.002491 -0.009222 -0.010533 -In 2.92842 8.7585 5.81917 -0.01099 -0.009787 0.004754 -In 2.92842 5.81917 8.7585 -0.01099 0.004754 -0.009787 -In 8.7585 2.92842 5.81917 -0.009787 -0.01099 0.004754 -In 5.81917 2.92842 8.7585 0.004754 -0.01099 -0.009787 -In 8.7585 5.81917 2.92842 -0.009787 0.004754 -0.01099 -In 5.81917 8.7585 2.92842 0.004754 -0.009787 -0.01099 -In 2.92061 2.92061 -0.00726 -0.007643 -0.007643 0.00047 -In 2.92061 -0.00726 2.92061 -0.007643 0.00047 -0.007643 -In -0.00726 2.92061 2.92061 0.00047 -0.007643 -0.007643 -In 2.9206 2.9206 5.83672 -0.000313 -0.000313 0.026138 -In 2.9206 5.83672 2.9206 -0.000313 0.026138 -0.000313 -In 5.83672 2.9206 2.9206 0.026138 -0.000313 -0.000313 -P 8.93905 8.93905 8.93905 0.00444 0.00444 0.00444 -P 10.23535 10.23535 10.23535 0.023524 0.023524 0.023524 -P 10.23635 7.38083 7.38083 -0.016292 -0.021481 -0.021481 -P 7.38083 10.23635 7.38083 -0.021481 -0.016292 -0.021481 -P 7.38083 7.38083 10.23635 -0.021481 -0.021481 -0.016292 -P 1.50925 10.27494 7.27524 0.004007 -0.001878 0.00183 -P 1.50925 7.27524 10.27494 0.004007 0.00183 -0.001878 -P 10.27494 1.50925 7.27524 -0.001878 0.004007 0.00183 -P 10.27494 7.27524 1.50925 -0.001878 0.00183 0.004007 -P 7.27524 1.50925 10.27494 0.00183 0.004007 -0.001878 -P 7.27524 10.27494 1.50925 0.00183 -0.001878 0.004007 -P 10.25736 10.25736 4.36379 0.016688 0.016688 0.011415 -P 10.25736 4.36379 10.25736 0.016688 0.011415 0.016688 -P 4.36379 10.25736 10.25736 0.011415 0.016688 0.016688 -P 7.30377 7.30377 4.37533 -0.002064 -0.002064 0.017482 -P 7.30377 4.37533 7.30377 -0.002064 0.017482 -0.002064 -P 4.37533 7.30377 7.30377 0.017482 -0.002064 -0.002064 -P 1.45988 1.45988 10.22483 -0.002479 -0.002479 -0.010773 -P 1.45988 10.22483 1.45988 -0.002479 -0.010773 -0.002479 -P 10.22483 1.45988 1.45988 -0.010773 -0.002479 -0.002479 -P 1.45875 7.28236 4.39318 0.009777 0.001862 0.009279 -P 1.45875 4.39318 7.28236 0.009777 0.009279 0.001862 -P 7.28236 1.45875 4.39318 0.001862 0.009777 0.009279 -P 4.39318 1.45875 7.28236 0.009279 0.009777 0.001862 -P 7.28236 4.39318 1.45875 0.001862 0.009279 0.009777 -P 4.39318 7.28236 1.45875 0.009279 0.001862 0.009777 -P 10.23273 4.37148 4.37148 0.023409 -0.009496 -0.009496 -P 4.37148 10.23273 4.37148 -0.009496 0.023409 -0.009496 -P 4.37148 4.37148 10.23273 -0.009496 -0.009496 0.023409 -P 1.45982 1.45982 4.37327 0.004652 0.004652 0.010324 -P 1.45982 4.37327 1.45982 0.004652 0.010324 0.004652 -P 4.37327 1.45982 1.45982 0.010324 0.004652 0.004652 -P 4.38204 4.38204 4.38204 0.010766 0.010766 0.010766 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.73918444 stress="0.11578 -0.19285 -0.19285 -0.19285 0.11578 -0.19285 -0.19285 -0.19285 0.11578" pbc="T T T" -In 0.1678 8.7869 8.7869 0.01741 -0.00112 -0.00112 -In 8.7869 0.1678 8.7869 -0.00112 0.01741 -0.00112 -In 8.7869 8.7869 0.1678 -0.00112 -0.00112 0.01741 -In 8.78896 8.78896 5.78854 -0.014495 -0.014495 0.000377 -In 8.78896 5.78854 8.78896 -0.014495 0.000377 -0.014495 -In 5.78854 8.78896 8.78896 0.000377 -0.014495 -0.014495 -In 0.04908 0.04908 0.04908 0.022705 0.022705 0.022705 -In 0.0033 0.0033 5.83712 -0.013245 -0.013245 -0.007416 -In 0.0033 5.83712 0.0033 -0.013245 -0.007416 -0.013245 -In 5.83712 0.0033 0.0033 -0.007416 -0.013245 -0.013245 -In 11.65764 5.85066 5.85066 0.014682 -0.014438 -0.014438 -In 5.85066 11.65764 5.85066 -0.014438 0.014682 -0.014438 -In 5.85066 5.85066 11.65764 -0.014438 -0.014438 0.014682 -In 5.84218 5.84218 5.84218 0.017514 0.017514 0.017514 -In 2.9475 0.02412 8.76441 -0.008174 -0.009665 -0.001203 -In 2.9475 8.76441 0.02412 -0.008174 -0.001203 -0.009665 -In 0.02412 2.9475 8.76441 -0.009665 -0.008174 -0.001203 -In 0.02412 8.76441 2.9475 -0.009665 -0.001203 -0.008174 -In 8.76441 2.9475 0.02412 -0.001203 -0.008174 -0.009665 -In 8.76441 0.02412 2.9475 -0.001203 -0.009665 -0.008174 -In 2.92854 8.75794 5.81988 -0.010921 -0.009618 0.00531 -In 2.92854 5.81988 8.75794 -0.010921 0.00531 -0.009618 -In 8.75794 2.92854 5.81988 -0.009618 -0.010921 0.00531 -In 5.81988 2.92854 8.75794 0.00531 -0.010921 -0.009618 -In 8.75794 5.81988 2.92854 -0.009618 0.00531 -0.010921 -In 5.81988 8.75794 2.92854 0.00531 -0.009618 -0.010921 -In 2.92111 2.92111 -0.00808 -0.011134 -0.011134 0.00482 -In 2.92111 -0.00808 2.92111 -0.011134 0.00482 -0.011134 -In -0.00808 2.92111 2.92111 0.00482 -0.011134 -0.011134 -In 2.9206 2.9206 5.83617 -0.001805 -0.001805 0.026648 -In 2.9206 5.83617 2.9206 -0.001805 0.026648 -0.001805 -In 5.83617 2.9206 2.9206 0.026648 -0.001805 -0.001805 -P 8.94214 8.94214 8.94214 0.005229 0.005229 0.005229 -P 10.23801 10.23801 10.23801 0.025867 0.025867 0.025867 -P 10.23882 7.37763 7.37763 -0.013033 -0.021641 -0.021641 -P 7.37763 10.23882 7.37763 -0.021641 -0.013033 -0.021641 -P 7.37763 7.37763 10.23882 -0.021641 -0.021641 -0.013033 -P 1.50902 10.27456 7.2754 0.00219 -0.000749 0.000844 -P 1.50902 7.2754 10.27456 0.00219 0.000844 -0.000749 -P 10.27456 1.50902 7.2754 -0.000749 0.00219 0.000844 -P 10.27456 7.2754 1.50902 -0.000749 0.000844 0.00219 -P 7.2754 1.50902 10.27456 0.000844 0.00219 -0.000749 -P 7.2754 10.27456 1.50902 0.000844 -0.000749 0.00219 -P 10.25743 10.25743 4.36406 0.012359 0.012359 0.013964 -P 10.25743 4.36406 10.25743 0.012359 0.013964 0.012359 -P 4.36406 10.25743 10.25743 0.013964 0.012359 0.012359 -P 7.30434 7.30434 4.37652 -0.002321 -0.002321 0.017186 -P 7.30434 4.37652 7.30434 -0.002321 0.017186 -0.002321 -P 4.37652 7.30434 7.30434 0.017186 -0.002321 -0.002321 -P 1.46027 1.46027 10.22457 -0.002887 -0.002887 -0.012317 -P 1.46027 10.22457 1.46027 -0.002887 -0.012317 -0.002887 -P 10.22457 1.46027 1.46027 -0.012317 -0.002887 -0.002887 -P 1.45935 7.28217 4.39297 0.007177 0.002531 0.007749 -P 1.45935 4.39297 7.28217 0.007177 0.007749 0.002531 -P 7.28217 1.45935 4.39297 0.002531 0.007177 0.007749 -P 4.39297 1.45935 7.28217 0.007749 0.007177 0.002531 -P 7.28217 4.39297 1.45935 0.002531 0.007749 0.007177 -P 4.39297 7.28217 1.45935 0.007749 0.002531 0.007177 -P 10.2317 4.37108 4.37108 0.022167 -0.009287 -0.009287 -P 4.37108 10.2317 4.37108 -0.009287 0.022167 -0.009287 -P 4.37108 4.37108 10.2317 -0.009287 -0.009287 0.022167 -P 1.45987 1.45987 4.37257 0.003435 0.003435 0.014432 -P 1.45987 4.37257 1.45987 0.003435 0.014432 0.003435 -P 4.37257 1.45987 1.45987 0.014432 0.003435 0.003435 -P 4.38196 4.38196 4.38196 0.01198 0.01198 0.01198 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74103317 stress="-0.02855 -0.12813 -0.12813 -0.12813 -0.02855 -0.12813 -0.12813 -0.12813 -0.02855" pbc="T T T" -In 0.1643 8.78402 8.78402 0.001774 0.006653 0.006653 -In 8.78402 0.1643 8.78402 0.006653 0.001774 0.006653 -In 8.78402 8.78402 0.1643 0.006653 0.006653 0.001774 -In 8.78992 8.78992 5.79687 -0.004249 -0.004249 -0.011157 -In 8.78992 5.79687 8.78992 -0.004249 -0.011157 -0.004249 -In 5.79687 8.78992 8.78992 -0.011157 -0.004249 -0.004249 -In 0.0547 0.0547 0.0547 0.017793 0.017793 0.017793 -In 0.00345 0.00345 5.83716 -0.00837 -0.00837 -0.012281 -In 0.00345 5.83716 0.00345 -0.00837 -0.012281 -0.00837 -In 5.83716 0.00345 0.00345 -0.012281 -0.00837 -0.00837 -In 11.66077 5.84436 5.84436 0.016249 -0.008428 -0.008428 -In 5.84436 11.66077 5.84436 -0.008428 0.016249 -0.008428 -In 5.84436 5.84436 11.66077 -0.008428 -0.008428 0.016249 -In 5.84171 5.84171 5.84171 0.02048 0.02048 0.02048 -In 2.94725 0.0233 8.7636 -0.001226 -0.010794 0.002912 -In 2.94725 8.7636 0.0233 -0.001226 0.002912 -0.010794 -In 0.0233 2.94725 8.7636 -0.010794 -0.001226 0.002912 -In 0.0233 8.7636 2.94725 -0.010794 0.002912 -0.001226 -In 8.7636 2.94725 0.0233 0.002912 -0.001226 -0.010794 -In 8.7636 0.0233 2.94725 0.002912 -0.010794 -0.001226 -In 2.92887 8.75628 5.82203 -0.01075 -0.009001 0.006846 -In 2.92887 5.82203 8.75628 -0.01075 0.006846 -0.009001 -In 8.75628 2.92887 5.82203 -0.009001 -0.01075 0.006846 -In 5.82203 2.92887 8.75628 0.006846 -0.01075 -0.009001 -In 8.75628 5.82203 2.92887 -0.009001 0.006846 -0.01075 -In 5.82203 8.75628 2.92887 0.006846 -0.009001 -0.01075 -In 2.92263 2.92263 -0.01051 -0.021871 -0.021871 0.017833 -In 2.92263 -0.01051 2.92263 -0.021871 0.017833 -0.021871 -In -0.01051 2.92263 2.92263 0.017833 -0.021871 -0.021871 -In 2.9206 2.9206 5.8345 -0.006372 -0.006372 0.028247 -In 2.9206 5.8345 2.9206 -0.006372 0.028247 -0.006372 -In 5.8345 2.9206 2.9206 0.028247 -0.006372 -0.006372 -P 8.9514 8.9514 8.9514 0.007581 0.007581 0.007581 -P 10.24598 10.24598 10.24598 0.034556 0.034556 0.034556 -P 10.24622 7.36803 7.36803 -0.004587 -0.022424 -0.022424 -P 7.36803 10.24622 7.36803 -0.022424 -0.004587 -0.022424 -P 7.36803 7.36803 10.24622 -0.022424 -0.022424 -0.004587 -P 1.50832 10.27343 7.27586 -0.003301 0.002494 -0.001931 -P 1.50832 7.27586 10.27343 -0.003301 -0.001931 0.002494 -P 10.27343 1.50832 7.27586 0.002494 -0.003301 -0.001931 -P 10.27343 7.27586 1.50832 0.002494 -0.001931 -0.003301 -P 7.27586 1.50832 10.27343 -0.001931 -0.003301 0.002494 -P 7.27586 10.27343 1.50832 -0.001931 0.002494 -0.003301 -P 10.25762 10.25762 4.36487 -0.000608 -0.000608 0.021431 -P 10.25762 4.36487 10.25762 -0.000608 0.021431 -0.000608 -P 4.36487 10.25762 10.25762 0.021431 -0.000608 -0.000608 -P 7.30608 7.30608 4.38008 -0.003112 -0.003112 0.016212 -P 7.30608 4.38008 7.30608 -0.003112 0.016212 -0.003112 -P 4.38008 7.30608 7.30608 0.016212 -0.003112 -0.003112 -P 1.46144 1.46144 10.22379 -0.003868 -0.003868 -0.016837 -P 1.46144 10.22379 1.46144 -0.003868 -0.016837 -0.003868 -P 10.22379 1.46144 1.46144 -0.016837 -0.003868 -0.003868 -P 1.46113 7.28158 4.39237 -0.000694 0.004543 0.003242 -P 1.46113 4.39237 7.28158 -0.000694 0.003242 0.004543 -P 7.28158 1.46113 4.39237 0.004543 -0.000694 0.003242 -P 4.39237 1.46113 7.28158 0.003242 -0.000694 0.004543 -P 7.28158 4.39237 1.46113 0.004543 0.003242 -0.000694 -P 4.39237 7.28158 1.46113 0.003242 0.004543 -0.000694 -P 10.2286 4.36985 4.36985 0.018298 -0.008479 -0.008479 -P 4.36985 10.2286 4.36985 -0.008479 0.018298 -0.008479 -P 4.36985 4.36985 10.2286 -0.008479 -0.008479 0.018298 -P 1.46005 1.46005 4.37048 -0.000187 -0.000187 0.026724 -P 1.46005 4.37048 1.46005 -0.000187 0.026724 -0.000187 -P 4.37048 1.46005 1.46005 0.026724 -0.000187 -0.000187 -P 4.38172 4.38172 4.38172 0.015629 0.015629 0.015629 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74334448 stress="-0.32045 0.01765 0.01765 0.01765 -0.32045 0.01765 0.01765 0.01765 -0.32045" pbc="T T T" -In 0.15728 8.77827 8.77827 -0.031639 0.022074 0.022074 -In 8.77827 0.15728 8.77827 0.022074 -0.031639 0.022074 -In 8.77827 8.77827 0.15728 0.022074 0.022074 -0.031639 -In 8.79183 8.79183 5.81353 0.016134 0.016134 -0.030953 -In 8.79183 5.81353 8.79183 0.016134 -0.030953 0.016134 -In 5.81353 8.79183 8.79183 -0.030953 0.016134 0.016134 -In 0.06595 0.06595 0.06595 0.007562 0.007562 0.007562 -In 0.00376 0.00376 5.83726 0.001309 0.001309 -0.021813 -In 0.00376 5.83726 0.00376 0.001309 -0.021813 0.001309 -In 5.83726 0.00376 0.00376 -0.021813 0.001309 0.001309 -In 11.66705 5.83176 5.83176 0.02142 0.001952 0.001952 -In 5.83176 11.66705 5.83176 0.001952 0.02142 0.001952 -In 5.83176 5.83176 11.66705 0.001952 0.001952 0.02142 -In 5.84078 5.84078 5.84078 0.026656 0.026656 0.026656 -In 2.94676 0.02165 8.76197 0.011873 -0.012736 0.011708 -In 2.94676 8.76197 0.02165 0.011873 0.011708 -0.012736 -In 0.02165 2.94676 8.76197 -0.012736 0.011873 0.011708 -In 0.02165 8.76197 2.94676 -0.012736 0.011708 0.011873 -In 8.76197 2.94676 0.02165 0.011708 0.011873 -0.012736 -In 8.76197 0.02165 2.94676 0.011708 -0.012736 0.011873 -In 2.92954 8.75296 5.82633 -0.010343 -0.007977 0.010251 -In 2.92954 5.82633 8.75296 -0.010343 0.010251 -0.007977 -In 8.75296 2.92954 5.82633 -0.007977 -0.010343 0.010251 -In 5.82633 2.92954 8.75296 0.010251 -0.010343 -0.007977 -In 8.75296 5.82633 2.92954 -0.007977 0.010251 -0.010343 -In 5.82633 8.75296 2.92954 0.010251 -0.007977 -0.010343 -In 2.92566 2.92566 -0.01538 -0.044087 -0.044087 0.042916 -In 2.92566 -0.01538 2.92566 -0.044087 0.042916 -0.044087 -In -0.01538 2.92566 2.92566 0.042916 -0.044087 -0.044087 -In 2.92059 2.92059 5.83118 -0.015787 -0.015787 0.03121 -In 2.92059 5.83118 2.92059 -0.015787 0.03121 -0.015787 -In 5.83118 2.92059 2.92059 0.03121 -0.015787 -0.015787 -P 8.96994 8.96994 8.96994 0.011021 0.011021 0.011021 -P 10.26193 10.26193 10.26193 0.058685 0.058685 0.058685 -P 10.26101 7.34882 7.34882 0.005318 -0.023428 -0.023428 -P 7.34882 10.26101 7.34882 -0.023428 0.005318 -0.023428 -P 7.34882 7.34882 10.26101 -0.023428 -0.023428 0.005318 -P 1.50693 10.27116 7.27678 -0.014392 0.008409 -0.006714 -P 1.50693 7.27678 10.27116 -0.014392 -0.006714 0.008409 -P 10.27116 1.50693 7.27678 0.008409 -0.014392 -0.006714 -P 10.27116 7.27678 1.50693 0.008409 -0.006714 -0.014392 -P 7.27678 1.50693 10.27116 -0.006714 -0.014392 0.008409 -P 7.27678 10.27116 1.50693 -0.006714 0.008409 -0.014392 -P 10.258 10.258 4.3665 -0.026294 -0.026294 0.035697 -P 10.258 4.3665 10.258 -0.026294 0.035697 -0.026294 -P 4.3665 10.258 10.258 0.035697 -0.026294 -0.026294 -P 7.30955 7.30955 4.38721 -0.004851 -0.004851 0.013906 -P 7.30955 4.38721 7.30955 -0.004851 0.013906 -0.004851 -P 4.38721 7.30955 7.30955 0.013906 -0.004851 -0.004851 -P 1.46378 1.46378 10.22224 -0.004636 -0.004636 -0.025364 -P 1.46378 10.22224 1.46378 -0.004636 -0.025364 -0.004636 -P 10.22224 1.46378 1.46378 -0.025364 -0.004636 -0.004636 -P 1.46471 7.28042 4.39116 -0.016718 0.008511 -0.005363 -P 1.46471 4.39116 7.28042 -0.016718 -0.005363 0.008511 -P 7.28042 1.46471 4.39116 0.008511 -0.016718 -0.005363 -P 4.39116 1.46471 7.28042 -0.005363 -0.016718 0.008511 -P 7.28042 4.39116 1.46471 0.008511 -0.005363 -0.016718 -P 4.39116 7.28042 1.46471 -0.005363 0.008511 -0.016718 -P 10.22241 4.3674 4.3674 0.010016 -0.006008 -0.006008 -P 4.3674 10.22241 4.3674 -0.006008 0.010016 -0.006008 -P 4.3674 4.3674 10.22241 -0.006008 -0.006008 0.010016 -P 1.46039 1.46039 4.36631 -0.00725 -0.00725 0.051201 -P 1.46039 4.36631 1.46039 -0.00725 0.051201 -0.00725 -P 4.36631 1.46039 1.46039 0.051201 -0.00725 -0.00725 -P 4.38124 4.38124 4.38124 0.022892 0.022892 0.022892 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74165261 stress="-0.89513 0.37777 0.37777 0.37777 -0.89513 0.37777 0.37777 0.37777 -0.89513" pbc="T T T" -In 0.14326 8.76676 8.76676 -0.100747 0.051379 0.051379 -In 8.76676 0.14326 8.76676 0.051379 -0.100747 0.051379 -In 8.76676 8.76676 0.14326 0.051379 0.051379 -0.100747 -In 8.79565 8.79565 5.84685 0.054039 0.054039 -0.065953 -In 8.79565 5.84685 8.79565 0.054039 -0.065953 0.054039 -In 5.84685 8.79565 8.79565 -0.065953 0.054039 0.054039 -In 0.08845 0.08845 0.08845 -0.017804 -0.017804 -0.017804 -In 0.00437 0.00437 5.83745 0.019759 0.019759 -0.040253 -In 0.00437 5.83745 0.00437 0.019759 -0.040253 0.019759 -In 5.83745 0.00437 0.00437 -0.040253 0.019759 0.019759 -In 11.6796 5.80656 5.80656 0.041408 0.016771 0.016771 -In 5.80656 11.6796 5.80656 0.016771 0.041408 0.016771 -In 5.80656 5.80656 11.6796 0.016771 0.016771 0.041408 -In 5.83892 5.83892 5.83892 0.040154 0.040154 0.040154 -In 2.94577 0.01834 8.75873 0.035823 -0.014272 0.031907 -In 2.94577 8.75873 0.01834 0.035823 0.031907 -0.014272 -In 0.01834 2.94577 8.75873 -0.014272 0.035823 0.031907 -In 0.01834 8.75873 2.94577 -0.014272 0.031907 0.035823 -In 8.75873 2.94577 0.01834 0.031907 0.035823 -0.014272 -In 8.75873 0.01834 2.94577 0.031907 -0.014272 0.035823 -In 2.93088 8.74632 5.83493 -0.0097 -0.00592 0.016724 -In 2.93088 5.83493 8.74632 -0.0097 0.016724 -0.00592 -In 8.74632 2.93088 5.83493 -0.00592 -0.0097 0.016724 -In 5.83493 2.93088 8.74632 0.016724 -0.0097 -0.00592 -In 8.74632 5.83493 2.93088 -0.00592 0.016724 -0.0097 -In 5.83493 8.74632 2.93088 0.016724 -0.00592 -0.0097 -In 2.93171 2.93171 -0.02512 -0.092095 -0.092095 0.090669 -In 2.93171 -0.02512 2.93171 -0.092095 0.090669 -0.092095 -In -0.02512 2.93171 2.93171 0.090669 -0.092095 -0.092095 -In 2.92057 2.92057 5.82452 -0.035515 -0.035515 0.037808 -In 2.92057 5.82452 2.92057 -0.035515 0.037808 -0.035515 -In 5.82452 2.92057 2.92057 0.037808 -0.035515 -0.035515 -P 9.00701 9.00701 9.00701 0.002955 0.002955 0.002955 -P 10.29382 10.29382 10.29382 0.127125 0.127125 0.127125 -P 10.29061 7.31042 7.31042 -0.010283 -0.007345 -0.007345 -P 7.31042 10.29061 7.31042 -0.007345 -0.010283 -0.007345 -P 7.31042 7.31042 10.29061 -0.007345 -0.007345 -0.010283 -P 1.50415 10.26662 7.27862 -0.036379 0.018642 -0.013354 -P 1.50415 7.27862 10.26662 -0.036379 -0.013354 0.018642 -P 10.26662 1.50415 7.27862 0.018642 -0.036379 -0.013354 -P 10.26662 7.27862 1.50415 0.018642 -0.013354 -0.036379 -P 7.27862 1.50415 10.26662 -0.013354 -0.036379 0.018642 -P 7.27862 10.26662 1.50415 -0.013354 0.018642 -0.036379 -P 10.25876 10.25876 4.36977 -0.076329 -0.076329 0.061409 -P 10.25876 4.36977 10.25876 -0.076329 0.061409 -0.076329 -P 4.36977 10.25876 10.25876 0.061409 -0.076329 -0.076329 -P 7.31649 7.31649 4.40146 -0.009431 -0.009431 0.00713 -P 7.31649 4.40146 7.31649 -0.009431 0.00713 -0.009431 -P 4.40146 7.31649 7.31649 0.00713 -0.009431 -0.009431 -P 1.46846 1.46846 10.21913 -0.002447 -0.002447 -0.039954 -P 1.46846 10.21913 1.46846 -0.002447 -0.039954 -0.002447 -P 10.21913 1.46846 1.46846 -0.039954 -0.002447 -0.002447 -P 1.47186 7.27809 4.38873 -0.049843 0.016135 -0.021081 -P 1.47186 4.38873 7.27809 -0.049843 -0.021081 0.016135 -P 7.27809 1.47186 4.38873 0.016135 -0.049843 -0.021081 -P 4.38873 1.47186 7.27809 -0.021081 -0.049843 0.016135 -P 7.27809 4.38873 1.47186 0.016135 -0.021081 -0.049843 -P 4.38873 7.27809 1.47186 -0.021081 0.016135 -0.049843 -P 10.21002 4.3625 4.3625 -0.008476 0.002156 0.002156 -P 4.3625 10.21002 4.3625 0.002156 -0.008476 0.002156 -P 4.3625 4.3625 10.21002 0.002156 0.002156 -0.008476 -P 1.46109 1.46109 4.35795 -0.020717 -0.020717 0.099686 -P 1.46109 4.35795 1.46109 -0.020717 0.099686 -0.020717 -P 4.35795 1.46109 1.46109 0.099686 -0.020717 -0.020717 -P 4.38027 4.38027 4.38027 0.037312 0.037312 0.037312 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74355017 stress="-0.66367 0.22403 0.22403 0.22403 -0.66367 0.22403 0.22403 0.22403 -0.66367" pbc="T T T" -In 0.14882 8.77132 8.77132 -0.07332 0.040364 0.040364 -In 8.77132 0.14882 8.77132 0.040364 -0.07332 0.040364 -In 8.77132 8.77132 0.14882 0.040364 0.040364 -0.07332 -In 8.79414 8.79414 5.83363 0.03928 0.03928 -0.052706 -In 8.79414 5.83363 8.79414 0.03928 -0.052706 0.03928 -In 5.83363 8.79414 8.79414 -0.052706 0.03928 0.03928 -In 0.07953 0.07953 0.07953 -0.007351 -0.007351 -0.007351 -In 0.00413 0.00413 5.83738 0.012571 0.012571 -0.03302 -In 0.00413 5.83738 0.00413 0.012571 -0.03302 0.012571 -In 5.83738 0.00413 0.00413 -0.03302 0.012571 0.012571 -In 11.67463 5.81655 5.81655 0.031381 0.012103 0.012103 -In 5.81655 11.67463 5.81655 0.012103 0.031381 0.012103 -In 5.81655 5.81655 11.67463 0.012103 0.012103 0.031381 -In 5.83966 5.83966 5.83966 0.034633 0.034633 0.034633 -In 2.94616 0.01965 8.76001 0.026628 -0.014014 0.023567 -In 2.94616 8.76001 0.01965 0.026628 0.023567 -0.014014 -In 0.01965 2.94616 8.76001 -0.014014 0.026628 0.023567 -In 0.01965 8.76001 2.94616 -0.014014 0.023567 0.026628 -In 8.76001 2.94616 0.01965 0.023567 0.026628 -0.014014 -In 8.76001 0.01965 2.94616 0.023567 -0.014014 0.026628 -In 2.93035 8.74895 5.83152 -0.009946 -0.006679 0.014226 -In 2.93035 5.83152 8.74895 -0.009946 0.014226 -0.006679 -In 8.74895 2.93035 5.83152 -0.006679 -0.009946 0.014226 -In 5.83152 2.93035 8.74895 0.014226 -0.009946 -0.006679 -In 8.74895 5.83152 2.93035 -0.006679 0.014226 -0.009946 -In 5.83152 8.74895 2.93035 0.014226 -0.006679 -0.009946 -In 2.92931 2.92931 -0.02126 -0.072488 -0.072488 0.072118 -In 2.92931 -0.02126 2.92931 -0.072488 0.072118 -0.072488 -In -0.02126 2.92931 2.92931 0.072118 -0.072488 -0.072488 -In 2.92058 2.92058 5.82716 -0.027572 -0.027572 0.035088 -In 2.92058 5.82716 2.92058 -0.027572 0.035088 -0.027572 -In 5.82716 2.92058 2.92058 0.035088 -0.027572 -0.027572 -P 8.99231 8.99231 8.99231 0.009207 0.009207 0.009207 -P 10.28117 10.28117 10.28117 0.09749 0.09749 0.09749 -P 10.27887 7.32565 7.32565 0.002261 -0.017828 -0.017828 -P 7.32565 10.27887 7.32565 -0.017828 0.002261 -0.017828 -P 7.32565 7.32565 10.27887 -0.017828 -0.017828 0.002261 -P 1.50526 10.26842 7.27789 -0.027717 0.014786 -0.011167 -P 1.50526 7.27789 10.26842 -0.027717 -0.011167 0.014786 -P 10.26842 1.50526 7.27789 0.014786 -0.027717 -0.011167 -P 10.26842 7.27789 1.50526 0.014786 -0.011167 -0.027717 -P 7.27789 1.50526 10.26842 -0.011167 -0.027717 0.014786 -P 7.27789 10.26842 1.50526 -0.011167 0.014786 -0.027717 -P 10.25845 10.25845 4.36847 -0.056713 -0.056713 0.051674 -P 10.25845 4.36847 10.25845 -0.056713 0.051674 -0.056713 -P 4.36847 10.25845 10.25845 0.051674 -0.056713 -0.056713 -P 7.31374 7.31374 4.39581 -0.007412 -0.007412 0.010182 -P 7.31374 4.39581 7.31374 -0.007412 0.010182 -0.007412 -P 4.39581 7.31374 7.31374 0.010182 -0.007412 -0.007412 -P 1.4666 1.4666 10.22036 -0.003751 -0.003751 -0.034563 -P 1.4666 10.22036 1.4666 -0.003751 -0.034563 -0.003751 -P 10.22036 1.4666 1.4666 -0.034563 -0.003751 -0.003751 -P 1.46902 7.27901 4.38969 -0.036532 0.013152 -0.015055 -P 1.46902 4.38969 7.27901 -0.036532 -0.015055 0.013152 -P 7.27901 1.46902 4.38969 0.013152 -0.036532 -0.015055 -P 4.38969 1.46902 7.27901 -0.015055 -0.036532 0.013152 -P 7.27901 4.38969 1.46902 0.013152 -0.015055 -0.036532 -P 4.38969 7.27901 1.46902 -0.015055 0.013152 -0.036532 -P 10.21494 4.36445 4.36445 -0.000814 -0.001552 -0.001552 -P 4.36445 10.21494 4.36445 -0.001552 -0.000814 -0.001552 -P 4.36445 4.36445 10.21494 -0.001552 -0.001552 -0.000814 -P 1.46081 1.46081 4.36127 -0.015458 -0.015458 0.080544 -P 1.46081 4.36127 1.46081 -0.015458 0.080544 -0.015458 -P 4.36127 1.46081 1.46081 0.080544 -0.015458 -0.015458 -P 4.38066 4.38066 4.38066 0.031608 0.031608 0.031608 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74389055 stress="-0.69293 0.23719 0.23719 0.23719 -0.69293 0.23719 0.23719 0.23719 -0.69293" pbc="T T T" -In 0.14806 8.7709 8.7709 -0.075986 0.041185 0.041185 -In 8.7709 0.14806 8.7709 0.041185 -0.075986 0.041185 -In 8.7709 8.7709 0.14806 0.041185 0.041185 -0.075986 -In 8.79438 8.79438 5.83498 0.039488 0.039488 -0.052339 -In 8.79438 5.83498 8.79438 0.039488 -0.052339 0.039488 -In 5.83498 8.79438 8.79438 -0.052339 0.039488 0.039488 -In 0.08049 0.08049 0.08049 -0.00779 -0.00779 -0.00779 -In 0.00418 0.00418 5.83732 0.012582 0.012582 -0.033127 -In 0.00418 5.83732 0.00418 0.012582 -0.033127 0.012582 -In 5.83732 0.00418 0.00418 -0.033127 0.012582 0.012582 -In 11.67524 5.81548 5.81548 0.031565 0.01208 0.01208 -In 5.81548 11.67524 5.81548 0.01208 0.031565 0.01208 -In 5.81548 5.81548 11.67524 0.01208 0.01208 0.031565 -In 5.83965 5.83965 5.83965 0.034933 0.034933 0.034933 -In 2.94617 0.01948 8.75992 0.027161 -0.014545 0.023927 -In 2.94617 8.75992 0.01948 0.027161 0.023927 -0.014545 -In 0.01948 2.94617 8.75992 -0.014545 0.027161 0.023927 -In 0.01948 8.75992 2.94617 -0.014545 0.023927 0.027161 -In 8.75992 2.94617 0.01948 0.023927 0.027161 -0.014545 -In 8.75992 0.01948 2.94617 0.023927 -0.014545 0.027161 -In 2.93039 8.74865 5.83193 -0.009801 -0.006466 0.01431 -In 2.93039 5.83193 8.74865 -0.009801 0.01431 -0.006466 -In 8.74865 2.93039 5.83193 -0.006466 -0.009801 0.01431 -In 5.83193 2.93039 8.74865 0.01431 -0.009801 -0.006466 -In 8.74865 5.83193 2.93039 -0.006466 0.01431 -0.009801 -In 5.83193 8.74865 2.93039 0.01431 -0.006466 -0.009801 -In 2.92943 2.92943 -0.02154 -0.073135 -0.073135 0.072693 -In 2.92943 -0.02154 2.92943 -0.073135 0.072693 -0.073135 -In -0.02154 2.92943 2.92943 0.072693 -0.073135 -0.073135 -In 2.92052 2.92052 5.82694 -0.027507 -0.027507 0.035155 -In 2.92052 5.82694 2.92052 -0.027507 0.035155 -0.027507 -In 5.82694 2.92052 2.92052 0.035155 -0.027507 -0.027507 -P 8.99394 8.99394 8.99394 0.009773 0.009773 0.009773 -P 10.28276 10.28276 10.28276 0.099154 0.099154 0.099154 -P 10.28017 7.32394 7.32394 0.001287 -0.016955 -0.016955 -P 7.32394 10.28017 7.32394 -0.016955 0.001287 -0.016955 -P 7.32394 7.32394 10.28017 -0.016955 -0.016955 0.001287 -P 1.50508 10.26825 7.27795 -0.028487 0.014881 -0.010735 -P 1.50508 7.27795 10.26825 -0.028487 -0.010735 0.014881 -P 10.26825 1.50508 7.27795 0.014881 -0.028487 -0.010735 -P 10.26825 7.27795 1.50508 0.014881 -0.010735 -0.028487 -P 7.27795 1.50508 10.26825 -0.010735 -0.028487 0.014881 -P 7.27795 10.26825 1.50508 -0.010735 0.014881 -0.028487 -P 10.25837 10.25837 4.36872 -0.05726 -0.05726 0.051539 -P 10.25837 4.36872 10.25837 -0.05726 0.051539 -0.05726 -P 4.36872 10.25837 10.25837 0.051539 -0.05726 -0.05726 -P 7.31403 7.31403 4.39645 -0.00714 -0.00714 0.009631 -P 7.31403 4.39645 7.31403 -0.00714 0.009631 -0.00714 -P 4.39645 7.31403 7.31403 0.009631 -0.00714 -0.00714 -P 1.4668 1.4668 10.22016 -0.003796 -0.003796 -0.034437 -P 1.4668 10.22016 1.4668 -0.003796 -0.034437 -0.003796 -P 10.22016 1.4668 1.4668 -0.034437 -0.003796 -0.003796 -P 1.46926 7.27894 4.38955 -0.037308 0.013567 -0.01538 -P 1.46926 4.38955 7.27894 -0.037308 -0.01538 0.013567 -P 7.27894 1.46926 4.38955 0.013567 -0.037308 -0.01538 -P 4.38955 1.46926 7.27894 -0.01538 -0.037308 0.013567 -P 7.27894 4.38955 1.46926 0.013567 -0.01538 -0.037308 -P 4.38955 7.27894 1.46926 -0.01538 0.013567 -0.037308 -P 10.21439 4.36423 4.36423 -0.00081 -0.001829 -0.001829 -P 4.36423 10.21439 4.36423 -0.001829 -0.00081 -0.001829 -P 4.36423 4.36423 10.21439 -0.001829 -0.001829 -0.00081 -P 1.46081 1.46081 4.36107 -0.015612 -0.015612 0.08081 -P 1.46081 4.36107 1.46081 -0.015612 0.08081 -0.015612 -P 4.36107 1.46081 1.46081 0.08081 -0.015612 -0.015612 -P 4.38068 4.38068 4.38068 0.031502 0.031502 0.031502 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68436185 stress="1.21915 0.05118 0.05118 0.05118 1.21915 0.05118 0.05118 0.05118 1.21915" pbc="T T T" -In 0.15631 8.78074 8.78074 -0.011183 -0.000708 -0.000708 -In 8.78074 0.15631 8.78074 -0.000708 -0.011183 -0.000708 -In 8.78074 8.78074 0.15631 -0.000708 -0.000708 -0.011183 -In 8.78047 8.78047 5.7042 0.005692 0.005692 0.026178 -In 8.78047 5.7042 8.78047 0.005692 0.026178 0.005692 -In 5.7042 8.78047 8.78047 0.026178 0.005692 0.005692 -In 11.69801 11.69801 11.69801 -0.033284 -0.033284 -0.033284 -In 0.0108 0.0108 5.84979 0.001112 0.001112 0.012858 -In 0.0108 5.84979 0.0108 0.001112 0.012858 0.001112 -In 5.84979 0.0108 0.0108 0.012858 0.001112 0.001112 -In 11.69785 5.86618 5.86618 -0.032394 0.037043 0.037043 -In 5.86618 11.69785 5.86618 0.037043 -0.032394 0.037043 -In 5.86618 5.86618 11.69785 0.037043 0.037043 -0.032394 -In 5.84512 5.84512 5.84512 -0.002435 -0.002435 -0.002435 -In 2.9339 0.03841 8.78151 -0.003899 0.000445 -0.000157 -In 2.9339 8.78151 0.03841 -0.003899 -0.000157 0.000445 -In 0.03841 2.9339 8.78151 0.000445 -0.003899 -0.000157 -In 0.03841 8.78151 2.9339 0.000445 -0.000157 -0.003899 -In 8.78151 2.9339 0.03841 -0.000157 -0.003899 0.000445 -In 8.78151 0.03841 2.9339 -0.000157 0.000445 -0.003899 -In 2.93369 8.77935 5.81826 -0.00635 0.009129 0.000983 -In 2.93369 5.81826 8.77935 -0.00635 0.000983 0.009129 -In 8.77935 2.93369 5.81826 0.009129 -0.00635 0.000983 -In 5.81826 2.93369 8.77935 0.000983 -0.00635 0.009129 -In 8.77935 5.81826 2.93369 0.009129 0.000983 -0.00635 -In 5.81826 8.77935 2.93369 0.000983 0.009129 -0.00635 -In 2.9266 2.9266 0.00282 0.003225 0.003225 0.000986 -In 2.9266 0.00282 2.9266 0.003225 0.000986 0.003225 -In 0.00282 2.9266 2.9266 0.000986 0.003225 0.003225 -In 2.92737 2.92737 5.8517 0.004296 0.004296 -0.00377 -In 2.92737 5.8517 2.92737 0.004296 -0.00377 0.004296 -In 5.8517 2.92737 2.92737 -0.00377 0.004296 0.004296 -P 8.78348 8.78348 8.78348 0.01634 0.01634 0.01634 -P 10.16488 10.16488 10.16488 -0.019147 -0.019147 -0.019147 -P 10.16649 7.39525 7.39525 0.001861 0.025081 0.025081 -P 7.39525 10.16649 7.39525 0.025081 0.001861 0.025081 -P 7.39525 7.39525 10.16649 0.025081 0.025081 0.001861 -P 1.51518 10.27558 7.28623 -0.028733 -0.000932 0.015932 -P 1.51518 7.28623 10.27558 -0.028733 0.015932 -0.000932 -P 10.27558 1.51518 7.28623 -0.000932 -0.028733 0.015932 -P 10.27558 7.28623 1.51518 -0.000932 0.015932 -0.028733 -P 7.28623 1.51518 10.27558 0.015932 -0.028733 -0.000932 -P 7.28623 10.27558 1.51518 0.015932 -0.000932 -0.028733 -P 10.2763 10.2763 4.35393 -0.002097 -0.002097 -0.009916 -P 10.2763 4.35393 10.2763 -0.002097 -0.009916 -0.002097 -P 4.35393 10.2763 10.2763 -0.009916 -0.002097 -0.002097 -P 7.28582 7.28582 4.35369 0.015194 0.015194 -0.020959 -P 7.28582 4.35369 7.28582 0.015194 -0.020959 0.015194 -P 4.35369 7.28582 7.28582 -0.020959 0.015194 0.015194 -P 1.46488 1.46488 10.25163 -0.014811 -0.014811 0.027585 -P 1.46488 10.25163 1.46488 -0.014811 0.027585 -0.014811 -P 10.25163 1.46488 1.46488 0.027585 -0.014811 -0.014811 -P 1.46822 7.30717 4.39451 -0.017909 -0.015809 -0.005814 -P 1.46822 4.39451 7.30717 -0.017909 -0.005814 -0.015809 -P 7.30717 1.46822 4.39451 -0.015809 -0.017909 -0.005814 -P 4.39451 1.46822 7.30717 -0.005814 -0.017909 -0.015809 -P 7.30717 4.39451 1.46822 -0.015809 -0.005814 -0.017909 -P 4.39451 7.30717 1.46822 -0.005814 -0.015809 -0.017909 -P 10.2569 4.39175 4.39175 0.018706 0.002457 0.002457 -P 4.39175 10.2569 4.39175 0.002457 0.018706 0.002457 -P 4.39175 4.39175 10.2569 0.002457 0.002457 0.018706 -P 1.46869 1.46869 4.38671 -0.00353 -0.00353 -0.001978 -P 1.46869 4.38671 1.46869 -0.00353 -0.001978 -0.00353 -P 4.38671 1.46869 1.46869 -0.001978 -0.00353 -0.00353 -P 4.38713 4.38713 4.38713 -0.009133 -0.009133 -0.009133 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74490195 stress="-0.7764 0.27672 0.27672 0.27672 -0.7764 0.27672 0.27672 0.27672 -0.7764" pbc="T T T" -In 0.14579 8.76964 8.76964 -0.083257 0.044078 0.044078 -In 8.76964 0.14579 8.76964 0.044078 -0.083257 0.044078 -In 8.76964 8.76964 0.14579 0.044078 0.044078 -0.083257 -In 8.79512 8.79512 5.83902 0.039979 0.039979 -0.052039 -In 8.79512 5.83902 8.79512 0.039979 -0.052039 0.039979 -In 5.83902 8.79512 8.79512 -0.052039 0.039979 0.039979 -In 0.08339 0.08339 0.08339 -0.009635 -0.009635 -0.009635 -In 0.00434 0.00434 5.83714 0.012369 0.012369 -0.033299 -In 0.00434 5.83714 0.00434 0.012369 -0.033299 0.012369 -In 5.83714 0.00434 0.00434 -0.033299 0.012369 0.012369 -In 11.67707 5.81226 5.81226 0.032169 0.01236 0.01236 -In 5.81226 11.67707 5.81226 0.01236 0.032169 0.01236 -In 5.81226 5.81226 11.67707 0.01236 0.01236 0.032169 -In 5.83961 5.83961 5.83961 0.035855 0.035855 0.035855 -In 2.94621 0.01897 8.75964 0.028685 -0.015944 0.025176 -In 2.94621 8.75964 0.01897 0.028685 0.025176 -0.015944 -In 0.01897 2.94621 8.75964 -0.015944 0.028685 0.025176 -In 0.01897 8.75964 2.94621 -0.015944 0.025176 0.028685 -In 8.75964 2.94621 0.01897 0.025176 0.028685 -0.015944 -In 8.75964 0.01897 2.94621 0.025176 -0.015944 0.028685 -In 2.9305 8.74774 5.83314 -0.009459 -0.005464 0.014018 -In 2.9305 5.83314 8.74774 -0.009459 0.014018 -0.005464 -In 8.74774 2.9305 5.83314 -0.005464 -0.009459 0.014018 -In 5.83314 2.9305 8.74774 0.014018 -0.009459 -0.005464 -In 8.74774 5.83314 2.9305 -0.005464 0.014018 -0.009459 -In 5.83314 8.74774 2.9305 0.014018 -0.005464 -0.009459 -In 2.92978 2.92978 -0.02237 -0.07541 -0.07541 0.075025 -In 2.92978 -0.02237 2.92978 -0.07541 0.075025 -0.07541 -In -0.02237 2.92978 2.92978 0.075025 -0.07541 -0.07541 -In 2.92035 2.92035 5.82629 -0.027282 -0.027282 0.035732 -In 2.92035 5.82629 2.92035 -0.027282 0.035732 -0.027282 -In 5.82629 2.92035 2.92035 0.035732 -0.027282 -0.027282 -P 8.99884 8.99884 8.99884 0.01132 0.01132 0.01132 -P 10.28752 10.28752 10.28752 0.104051 0.104051 0.104051 -P 10.28405 7.31882 7.31882 -0.002548 -0.013689 -0.013689 -P 7.31882 10.28405 7.31882 -0.013689 -0.002548 -0.013689 -P 7.31882 7.31882 10.28405 -0.013689 -0.013689 -0.002548 -P 1.50455 10.26774 7.27812 -0.030787 0.015118 -0.009526 -P 1.50455 7.27812 10.26774 -0.030787 -0.009526 0.015118 -P 10.26774 1.50455 7.27812 0.015118 -0.030787 -0.009526 -P 10.26774 7.27812 1.50455 0.015118 -0.009526 -0.030787 -P 7.27812 1.50455 10.26774 -0.009526 -0.030787 0.015118 -P 7.27812 10.26774 1.50455 -0.009526 0.015118 -0.030787 -P 10.25813 10.25813 4.36946 -0.058859 -0.058859 0.051109 -P 10.25813 4.36946 10.25813 -0.058859 0.051109 -0.058859 -P 4.36946 10.25813 10.25813 0.051109 -0.058859 -0.058859 -P 7.31489 7.31489 4.39838 -0.006544 -0.006544 0.007761 -P 7.31489 4.39838 7.31489 -0.006544 0.007761 -0.006544 -P 4.39838 7.31489 7.31489 0.007761 -0.006544 -0.006544 -P 1.46739 1.46739 10.21954 -0.003854 -0.003854 -0.033905 -P 1.46739 10.21954 1.46739 -0.003854 -0.033905 -0.003854 -P 10.21954 1.46739 1.46739 -0.033905 -0.003854 -0.003854 -P 1.46998 7.27871 4.38915 -0.039698 0.014578 -0.016392 -P 1.46998 4.38915 7.27871 -0.039698 -0.016392 0.014578 -P 7.27871 1.46998 4.38915 0.014578 -0.039698 -0.016392 -P 4.38915 1.46998 7.27871 -0.016392 -0.039698 0.014578 -P 7.27871 4.38915 1.46998 0.014578 -0.016392 -0.039698 -P 4.38915 7.27871 1.46998 -0.016392 0.014578 -0.039698 -P 10.21277 4.36358 4.36358 -0.000566 -0.002649 -0.002649 -P 4.36358 10.21277 4.36358 -0.002649 -0.000566 -0.002649 -P 4.36358 4.36358 10.21277 -0.002649 -0.002649 -0.000566 -P 1.46081 1.46081 4.36046 -0.01609 -0.01609 0.081711 -P 1.46081 4.36046 1.46081 -0.01609 0.081711 -0.01609 -P 4.36046 1.46081 1.46081 0.081711 -0.01609 -0.01609 -P 4.38074 4.38074 4.38074 0.031089 0.031089 0.031089 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.7467965 stress="-0.95153 0.36157 0.36157 0.36157 -0.95153 0.36157 0.36157 0.36157 -0.95153" pbc="T T T" -In 0.14124 8.76712 8.76712 -0.09814 0.049308 0.049308 -In 8.76712 0.14124 8.76712 0.049308 -0.09814 0.049308 -In 8.76712 8.76712 0.14124 0.049308 0.049308 -0.09814 -In 8.79659 8.79659 5.84709 0.041124 0.041124 -0.050527 -In 8.79659 5.84709 8.79659 0.041124 -0.050527 0.041124 -In 5.84709 8.79659 8.79659 -0.050527 0.041124 0.041124 -In 0.08918 0.08918 0.08918 -0.013064 -0.013064 -0.013064 -In 0.00465 0.00465 5.83679 0.011994 0.011994 -0.033669 -In 0.00465 5.83679 0.00465 0.011994 -0.033669 0.011994 -In 5.83679 0.00465 0.00465 -0.033669 0.011994 0.011994 -In 11.68073 5.80582 5.80582 0.034649 0.011717 0.011717 -In 5.80582 11.68073 5.80582 0.011717 0.034649 0.011717 -In 5.80582 5.80582 11.68073 0.011717 0.011717 0.034649 -In 5.83954 5.83954 5.83954 0.037731 0.037731 0.037731 -In 2.94627 0.01793 8.75907 0.031637 -0.018683 0.027713 -In 2.94627 8.75907 0.01793 0.031637 0.027713 -0.018683 -In 0.01793 2.94627 8.75907 -0.018683 0.031637 0.027713 -In 0.01793 8.75907 2.94627 -0.018683 0.027713 0.031637 -In 8.75907 2.94627 0.01793 0.027713 0.031637 -0.018683 -In 8.75907 0.01793 2.94627 0.027713 -0.018683 0.031637 -In 2.93073 8.74592 5.83556 -0.008729 -0.003669 0.013698 -In 2.93073 5.83556 8.74592 -0.008729 0.013698 -0.003669 -In 8.74592 2.93073 5.83556 -0.003669 -0.008729 0.013698 -In 5.83556 2.93073 8.74592 0.013698 -0.008729 -0.003669 -In 8.74592 5.83556 2.93073 -0.003669 0.013698 -0.008729 -In 5.83556 8.74592 2.93073 0.013698 -0.003669 -0.008729 -In 2.93049 2.93049 -0.02405 -0.079952 -0.079952 0.079121 -In 2.93049 -0.02405 2.93049 -0.079952 0.079121 -0.079952 -In -0.02405 2.93049 2.93049 0.079121 -0.079952 -0.079952 -In 2.92001 2.92001 5.82497 -0.026876 -0.026876 0.036766 -In 2.92001 5.82497 2.92001 -0.026876 0.036766 -0.026876 -In 5.82497 2.92001 2.92001 0.036766 -0.026876 -0.026876 -P 9.00865 9.00865 9.00865 0.013208 0.013208 0.013208 -P 10.29704 10.29704 10.29704 0.114282 0.114282 0.114282 -P 10.29181 7.30856 7.30856 -0.013128 -0.005037 -0.005037 -P 7.30856 10.29181 7.30856 -0.005037 -0.013128 -0.005037 -P 7.30856 7.30856 10.29181 -0.005037 -0.005037 -0.013128 -P 1.50349 10.26674 7.27847 -0.035318 0.015548 -0.006901 -P 1.50349 7.27847 10.26674 -0.035318 -0.006901 0.015548 -P 10.26674 1.50349 7.27847 0.015548 -0.035318 -0.006901 -P 10.26674 7.27847 1.50349 0.015548 -0.006901 -0.035318 -P 7.27847 1.50349 10.26674 -0.006901 -0.035318 0.015548 -P 7.27847 10.26674 1.50349 -0.006901 0.015548 -0.035318 -P 10.25764 10.25764 4.37093 -0.062064 -0.062064 0.050113 -P 10.25764 4.37093 10.25764 -0.062064 0.050113 -0.062064 -P 4.37093 10.25764 10.25764 0.050113 -0.062064 -0.062064 -P 7.31662 7.31662 4.40223 -0.005378 -0.005378 0.00388 -P 7.31662 4.40223 7.31662 -0.005378 0.00388 -0.005378 -P 4.40223 7.31662 7.31662 0.00388 -0.005378 -0.005378 -P 1.46857 1.46857 10.21831 -0.003822 -0.003822 -0.032707 -P 1.46857 10.21831 1.46857 -0.003822 -0.032707 -0.003822 -P 10.21831 1.46857 1.46857 -0.032707 -0.003822 -0.003822 -P 1.4714 7.27826 4.38833 -0.044518 0.016692 -0.018334 -P 1.4714 4.38833 7.27826 -0.044518 -0.018334 0.016692 -P 7.27826 1.4714 4.38833 0.016692 -0.044518 -0.018334 -P 4.38833 1.4714 7.27826 -0.018334 -0.044518 0.016692 -P 7.27826 4.38833 1.4714 0.016692 -0.018334 -0.044518 -P 4.38833 7.27826 1.4714 -0.018334 0.016692 -0.044518 -P 10.20952 4.36228 4.36228 -0.000189 -0.004158 -0.004158 -P 4.36228 10.20952 4.36228 -0.004158 -0.000189 -0.004158 -P 4.36228 4.36228 10.20952 -0.004158 -0.004158 -0.000189 -P 1.4608 1.4608 4.35925 -0.017023 -0.017023 0.083468 -P 1.4608 4.35925 1.4608 -0.017023 0.083468 -0.017023 -P 4.35925 1.4608 1.4608 0.083468 -0.017023 -0.017023 -P 4.38087 4.38087 4.38087 0.030268 0.030268 0.030268 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74946317 stress="-1.29707 0.55051 0.55051 0.55051 -1.29707 0.55051 0.55051 0.55051 -1.29707" pbc="T T T" -In 0.13213 8.76208 8.76208 -0.126324 0.058341 0.058341 -In 8.76208 0.13213 8.76208 0.058341 -0.126324 0.058341 -In 8.76208 8.76208 0.13213 0.058341 0.058341 -0.126324 -In 8.79954 8.79954 5.86324 0.043782 0.043782 -0.046928 -In 8.79954 5.86324 8.79954 0.043782 -0.046928 0.043782 -In 5.86324 8.79954 8.79954 -0.046928 0.043782 0.043782 -In 0.10077 0.10077 0.10077 -0.019241 -0.019241 -0.019241 -In 0.00527 0.00527 5.8361 0.011237 0.011237 -0.034409 -In 0.00527 5.8361 0.00527 0.011237 -0.034409 0.011237 -In 5.8361 0.00527 0.00527 -0.034409 0.011237 0.011237 -In 11.68805 5.79293 5.79293 0.044288 0.005466 0.005466 -In 5.79293 11.68805 5.79293 0.005466 0.044288 0.005466 -In 5.79293 5.79293 11.68805 0.005466 0.005466 0.044288 -In 5.83941 5.83941 5.83941 0.041664 0.041664 0.041664 -In 2.9464 0.01587 8.75795 0.037196 -0.023819 0.033065 -In 2.9464 8.75795 0.01587 0.037196 0.033065 -0.023819 -In 0.01587 2.9464 8.75795 -0.023819 0.037196 0.033065 -In 0.01587 8.75795 2.9464 -0.023819 0.033065 0.037196 -In 8.75795 2.9464 0.01587 0.033065 0.037196 -0.023819 -In 8.75795 0.01587 2.9464 0.033065 -0.023819 0.037196 -In 2.93119 8.74229 5.8404 -0.007169 -0.000473 0.013479 -In 2.93119 5.8404 8.74229 -0.007169 0.013479 -0.000473 -In 8.74229 2.93119 5.8404 -0.000473 -0.007169 0.013479 -In 5.8404 2.93119 8.74229 0.013479 -0.007169 -0.000473 -In 8.74229 5.8404 2.93119 -0.000473 0.013479 -0.007169 -In 5.8404 8.74229 2.93119 0.013479 -0.000473 -0.007169 -In 2.9319 2.9319 -0.02739 -0.089418 -0.089418 0.086313 -In 2.9319 -0.02739 2.9319 -0.089418 0.086313 -0.089418 -In -0.02739 2.9319 2.9319 0.086313 -0.089418 -0.089418 -In 2.91934 2.91934 5.82234 -0.026094 -0.026094 0.03893 -In 2.91934 5.82234 2.91934 -0.026094 0.03893 -0.026094 -In 5.82234 2.91934 2.91934 0.03893 -0.026094 -0.026094 -P 9.02825 9.02825 9.02825 0.011846 0.011846 0.011846 -P 10.31607 10.31607 10.31607 0.134349 0.134349 0.134349 -P 10.30735 7.28805 7.28805 -0.046658 0.022565 0.022565 -P 7.28805 10.30735 7.28805 0.022565 -0.046658 0.022565 -P 7.28805 7.28805 10.30735 0.022565 0.022565 -0.046658 -P 1.50136 10.26472 7.27916 -0.044068 0.016262 -0.001077 -P 1.50136 7.27916 10.26472 -0.044068 -0.001077 0.016262 -P 10.26472 1.50136 7.27916 0.016262 -0.044068 -0.001077 -P 10.26472 7.27916 1.50136 0.016262 -0.001077 -0.044068 -P 7.27916 1.50136 10.26472 -0.001077 -0.044068 0.016262 -P 7.27916 10.26472 1.50136 -0.001077 0.016262 -0.044068 -P 10.25667 10.25667 4.37389 -0.068358 -0.068358 0.047703 -P 10.25667 4.37389 10.25667 -0.068358 0.047703 -0.068358 -P 4.37389 10.25667 10.25667 0.047703 -0.068358 -0.068358 -P 7.32007 7.32007 4.40993 -0.003501 -0.003501 -0.004681 -P 7.32007 4.40993 7.32007 -0.003501 -0.004681 -0.003501 -P 4.40993 7.32007 7.32007 -0.004681 -0.003501 -0.003501 -P 1.47092 1.47092 10.21585 -0.003235 -0.003235 -0.029574 -P 1.47092 10.21585 1.47092 -0.003235 -0.029574 -0.003235 -P 10.21585 1.47092 1.47092 -0.029574 -0.003235 -0.003235 -P 1.47426 7.27736 4.3867 -0.054399 0.020924 -0.021945 -P 1.47426 4.3867 7.27736 -0.054399 -0.021945 0.020924 -P 7.27736 1.47426 4.3867 0.020924 -0.054399 -0.021945 -P 4.3867 1.47426 7.27736 -0.021945 -0.054399 0.020924 -P 7.27736 4.3867 1.47426 0.020924 -0.021945 -0.054399 -P 4.3867 7.27736 1.47426 -0.021945 0.020924 -0.054399 -P 10.20303 4.35968 4.35968 0.000552 -0.00663 -0.00663 -P 4.35968 10.20303 4.35968 -0.00663 0.000552 -0.00663 -P 4.35968 4.35968 10.20303 -0.00663 -0.00663 0.000552 -P 1.46079 1.46079 4.35683 -0.018844 -0.018844 0.087038 -P 1.46079 4.35683 1.46079 -0.018844 0.087038 -0.018844 -P 4.35683 1.46079 1.46079 0.087038 -0.018844 -0.018844 -P 4.38113 4.38113 4.38113 0.02856 0.02856 0.02856 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74047339 stress="-1.89514 0.97497 0.97497 0.97497 -1.89514 0.97497 0.97497 0.97497 -1.89514" pbc="T T T" -In 0.11392 8.752 8.752 -0.162782 0.068602 0.068602 -In 8.752 0.11392 8.752 0.068602 -0.162782 0.068602 -In 8.752 8.752 0.11392 0.068602 0.068602 -0.162782 -In 8.80544 8.80544 5.89554 0.048682 0.048682 -0.051393 -In 8.80544 5.89554 8.80544 0.048682 -0.051393 0.048682 -In 5.89554 8.80544 8.80544 -0.051393 0.048682 0.048682 -In 0.12394 0.12394 0.12394 -0.024547 -0.024547 -0.024547 -In 0.00652 0.00652 5.8347 0.009752 0.009752 -0.035861 -In 0.00652 5.8347 0.00652 0.009752 -0.035861 0.009752 -In 5.8347 0.00652 0.00652 -0.035861 0.009752 0.009752 -In 11.7027 5.76716 5.76716 0.081924 -0.025089 -0.025089 -In 5.76716 11.7027 5.76716 -0.025089 0.081924 -0.025089 -In 5.76716 5.76716 11.7027 -0.025089 -0.025089 0.081924 -In 5.83913 5.83913 5.83913 0.050026 0.050026 0.050026 -In 2.94666 0.01174 8.75569 0.047666 -0.032628 0.044593 -In 2.94666 8.75569 0.01174 0.047666 0.044593 -0.032628 -In 0.01174 2.94666 8.75569 -0.032628 0.047666 0.044593 -In 0.01174 8.75569 2.94666 -0.032628 0.044593 0.047666 -In 8.75569 2.94666 0.01174 0.044593 0.047666 -0.032628 -In 8.75569 0.01174 2.94666 0.044593 -0.032628 0.047666 -In 2.93211 8.73502 5.85008 -0.003839 0.004875 0.014001 -In 2.93211 5.85008 8.73502 -0.003839 0.014001 0.004875 -In 8.73502 2.93211 5.85008 0.004875 -0.003839 0.014001 -In 5.85008 2.93211 8.73502 0.014001 -0.003839 0.004875 -In 8.73502 5.85008 2.93211 0.004875 0.014001 -0.003839 -In 5.85008 8.73502 2.93211 0.014001 0.004875 -0.003839 -In 2.93473 2.93473 -0.03409 -0.109567 -0.109567 0.099621 -In 2.93473 -0.03409 2.93473 -0.109567 0.099621 -0.109567 -In -0.03409 2.93473 2.93473 0.099621 -0.109567 -0.109567 -In 2.91798 2.91798 5.81708 -0.024387 -0.024387 0.043112 -In 2.91798 5.81708 2.91798 -0.024387 0.043112 -0.024387 -In 5.81708 2.91798 2.91798 0.043112 -0.024387 -0.024387 -P 9.06747 9.06747 9.06747 -0.015946 -0.015946 -0.015946 -P 10.35414 10.35414 10.35414 0.160521 0.160521 0.160521 -P 10.33841 7.24702 7.24702 -0.166656 0.129039 0.129039 -P 7.24702 10.33841 7.24702 0.129039 -0.166656 0.129039 -P 7.24702 7.24702 10.33841 0.129039 0.129039 -0.166656 -P 1.49711 10.26069 7.28055 -0.060569 0.017522 0.012479 -P 1.49711 7.28055 10.26069 -0.060569 0.012479 0.017522 -P 10.26069 1.49711 7.28055 0.017522 -0.060569 0.012479 -P 10.26069 7.28055 1.49711 0.017522 0.012479 -0.060569 -P 7.28055 1.49711 10.26069 0.012479 -0.060569 0.017522 -P 7.28055 10.26069 1.49711 0.012479 0.017522 -0.060569 -P 10.25472 10.25472 4.3798 -0.080143 -0.080143 0.041784 -P 10.25472 4.3798 10.25472 -0.080143 0.041784 -0.080143 -P 4.3798 10.25472 10.25472 0.041784 -0.080143 -0.080143 -P 7.32697 7.32697 4.42533 -0.001601 -0.001601 -0.02476 -P 7.32697 4.42533 7.32697 -0.001601 -0.02476 -0.001601 -P 4.42533 7.32697 7.32697 -0.02476 -0.001601 -0.001601 -P 1.47564 1.47564 10.21093 -0.001468 -0.001468 -0.021084 -P 1.47564 10.21093 1.47564 -0.001468 -0.021084 -0.001468 -P 10.21093 1.47564 1.47564 -0.021084 -0.001468 -0.001468 -P 1.47997 7.27556 4.38343 -0.075521 0.029698 -0.027901 -P 1.47997 4.38343 7.27556 -0.075521 -0.027901 0.029698 -P 7.27556 1.47997 4.38343 0.029698 -0.075521 -0.027901 -P 4.38343 1.47997 7.27556 -0.027901 -0.075521 0.029698 -P 7.27556 4.38343 1.47997 0.029698 -0.027901 -0.075521 -P 4.38343 7.27556 1.47997 -0.027901 0.029698 -0.075521 -P 10.19004 4.35448 4.35448 0.001449 -0.009003 -0.009003 -P 4.35448 10.19004 4.35448 -0.009003 0.001449 -0.009003 -P 4.35448 4.35448 10.19004 -0.009003 -0.009003 0.001449 -P 1.46077 1.46077 4.352 -0.022653 -0.022653 0.094447 -P 1.46077 4.352 1.46077 -0.022653 0.094447 -0.022653 -P 4.352 1.46077 1.46077 0.094447 -0.022653 -0.022653 -P 4.38165 4.38165 4.38165 0.025066 0.025066 0.025066 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.74970203 stress="-1.37724 0.60234 0.60234 0.60234 -1.37724 0.60234 0.60234 0.60234 -1.37724" pbc="T T T" -In 0.12981 8.7608 8.7608 -0.132958 0.060234 0.060234 -In 8.7608 0.12981 8.7608 0.060234 -0.132958 0.060234 -In 8.7608 8.7608 0.12981 0.060234 0.060234 -0.132958 -In 8.80029 8.80029 5.86735 0.044579 0.044579 -0.046163 -In 8.80029 5.86735 8.80029 0.044579 -0.046163 0.044579 -In 5.86735 8.80029 8.80029 -0.046163 0.044579 0.044579 -In 0.10372 0.10372 0.10372 -0.020273 -0.020273 -0.020273 -In 0.00543 0.00543 5.83592 0.011044 0.011044 -0.034605 -In 0.00543 5.83592 0.00543 0.011044 -0.034605 0.011044 -In 5.83592 0.00543 0.00543 -0.034605 0.011044 0.011044 -In 11.68992 5.78965 5.78965 0.047837 0.002718 0.002718 -In 5.78965 11.68992 5.78965 0.002718 0.047837 0.002718 -In 5.78965 5.78965 11.68992 0.002718 0.002718 0.047837 -In 5.83937 5.83937 5.83937 0.042697 0.042697 0.042697 -In 2.94643 0.01534 8.75766 0.038558 -0.025114 0.034467 -In 2.94643 8.75766 0.01534 0.038558 0.034467 -0.025114 -In 0.01534 2.94643 8.75766 -0.025114 0.038558 0.034467 -In 0.01534 8.75766 2.94643 -0.025114 0.034467 0.038558 -In 8.75766 2.94643 0.01534 0.034467 0.038558 -0.025114 -In 8.75766 0.01534 2.94643 0.034467 -0.025114 0.038558 -In 2.93131 8.74136 5.84163 -0.006764 0.000247 0.013567 -In 2.93131 5.84163 8.74136 -0.006764 0.013567 0.000247 -In 8.74136 2.93131 5.84163 0.000247 -0.006764 0.013567 -In 5.84163 2.93131 8.74136 0.013567 -0.006764 0.000247 -In 8.74136 5.84163 2.93131 0.000247 0.013567 -0.006764 -In 5.84163 8.74136 2.93131 0.013567 0.000247 -0.006764 -In 2.93226 2.93226 -0.02825 -0.091887 -0.091887 0.087946 -In 2.93226 -0.02825 2.93226 -0.091887 0.087946 -0.091887 -In -0.02825 2.93226 2.93226 0.087946 -0.091887 -0.091887 -In 2.91916 2.91916 5.82167 -0.025915 -0.025915 0.03942 -In 2.91916 5.82167 2.91916 -0.025915 0.03942 -0.025915 -In 5.82167 2.91916 2.91916 0.03942 -0.025915 -0.025915 -P 9.03324 9.03324 9.03324 0.010297 0.010297 0.010297 -P 10.32092 10.32092 10.32092 0.139209 0.139209 0.139209 -P 10.3113 7.28282 7.28282 -0.05798 0.032047 0.032047 -P 7.28282 10.3113 7.28282 0.032047 -0.05798 0.032047 -P 7.28282 7.28282 10.3113 0.032047 0.032047 -0.05798 -P 1.50082 10.26421 7.27934 -0.046229 0.016424 0.000506 -P 1.50082 7.27934 10.26421 -0.046229 0.000506 0.016424 -P 10.26421 1.50082 7.27934 0.016424 -0.046229 0.000506 -P 10.26421 7.27934 1.50082 0.016424 0.000506 -0.046229 -P 7.27934 1.50082 10.26421 0.000506 -0.046229 0.016424 -P 7.27934 10.26421 1.50082 0.000506 0.016424 -0.046229 -P 10.25642 10.25642 4.37464 -0.069912 -0.069912 0.047017 -P 10.25642 4.37464 10.25642 -0.069912 0.047017 -0.069912 -P 4.37464 10.25642 10.25642 0.047017 -0.069912 -0.069912 -P 7.32095 7.32095 4.41189 -0.003135 -0.003135 -0.00704 -P 7.32095 4.41189 7.32095 -0.003135 -0.00704 -0.003135 -P 4.41189 7.32095 7.32095 -0.00704 -0.003135 -0.003135 -P 1.47152 1.47152 10.21522 -0.002998 -0.002998 -0.028617 -P 1.47152 10.21522 1.47152 -0.002998 -0.028617 -0.002998 -P 10.21522 1.47152 1.47152 -0.028617 -0.002998 -0.002998 -P 1.47499 7.27713 4.38628 -0.056971 0.021979 -0.022812 -P 1.47499 4.38628 7.27713 -0.056971 -0.022812 0.021979 -P 7.27713 1.47499 4.38628 0.021979 -0.056971 -0.022812 -P 4.38628 1.47499 7.27713 -0.022812 -0.056971 0.021979 -P 7.27713 4.38628 1.47499 0.021979 -0.022812 -0.056971 -P 4.38628 7.27713 1.47499 -0.022812 0.021979 -0.056971 -P 10.20137 4.35902 4.35902 0.000751 -0.007138 -0.007138 -P 4.35902 10.20137 4.35902 -0.007138 0.000751 -0.007138 -P 4.35902 4.35902 10.20137 -0.007138 -0.007138 0.000751 -P 1.46079 1.46079 4.35622 -0.0193 -0.0193 0.087962 -P 1.46079 4.35622 1.46079 -0.0193 0.087962 -0.0193 -P 4.35622 1.46079 1.46079 0.087962 -0.0193 -0.0193 -P 4.3812 4.3812 4.3812 0.028111 0.028111 0.028111 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.75434662 stress="-1.48259 0.63312 0.63312 0.63312 -1.48259 0.63312 0.63312 0.63312 -1.48259" pbc="T T T" -In 0.12597 8.76024 8.76024 -0.130732 0.060599 0.060599 -In 8.76024 0.12597 8.76024 0.060599 -0.130732 0.060599 -In 8.76024 8.76024 0.12597 0.060599 0.060599 -0.130732 -In 8.80156 8.80156 5.87085 0.035307 0.035307 -0.039693 -In 8.80156 5.87085 8.80156 0.035307 -0.039693 0.035307 -In 5.87085 8.80156 8.80156 -0.039693 0.035307 0.035307 -In 0.10638 0.10638 0.10638 -0.014904 -0.014904 -0.014904 -In 0.00572 0.00572 5.83534 0.00533 0.00533 -0.030338 -In 0.00572 5.83534 0.00572 0.00533 -0.030338 0.00533 -In 5.83534 0.00572 0.00572 -0.030338 0.00533 0.00533 -In 11.69231 5.78646 5.78646 0.041401 0.000779 0.000779 -In 5.78646 11.69231 5.78646 0.000779 0.041401 0.000779 -In 5.78646 5.78646 11.69231 0.000779 0.000779 0.041401 -In 5.83984 5.83984 5.83984 0.041647 0.041647 0.041647 -In 2.94692 0.01453 8.75778 0.034124 -0.028473 0.032217 -In 2.94692 8.75778 0.01453 0.034124 0.032217 -0.028473 -In 0.01453 2.94692 8.75778 -0.028473 0.034124 0.032217 -In 0.01453 8.75778 2.94692 -0.028473 0.032217 0.034124 -In 8.75778 2.94692 0.01453 0.032217 0.034124 -0.028473 -In 8.75778 0.01453 2.94692 0.032217 -0.028473 0.034124 -In 2.93135 8.74045 5.843 -0.007787 0.002469 0.011847 -In 2.93135 5.843 8.74045 -0.007787 0.011847 0.002469 -In 8.74045 2.93135 5.843 0.002469 -0.007787 0.011847 -In 5.843 2.93135 8.74045 0.011847 -0.007787 0.002469 -In 8.74045 5.843 2.93135 0.002469 0.011847 -0.007787 -In 5.843 8.74045 2.93135 0.011847 0.002469 -0.007787 -In 2.93154 2.93154 -0.02806 -0.084366 -0.084366 0.080624 -In 2.93154 -0.02806 2.93154 -0.084366 0.080624 -0.084366 -In -0.02806 2.93154 2.93154 0.080624 -0.084366 -0.084366 -In 2.91869 2.91869 5.82147 -0.020733 -0.020733 0.039901 -In 2.91869 5.82147 2.91869 -0.020733 0.039901 -0.020733 -In 5.82147 2.91869 2.91869 0.039901 -0.020733 -0.020733 -P 9.03828 9.03828 9.03828 0.01763 0.01763 0.01763 -P 10.32732 10.32732 10.32732 0.12841 0.12841 0.12841 -P 10.31451 7.27806 7.27806 -0.063568 0.036614 0.036614 -P 7.27806 10.31451 7.27806 0.036614 -0.063568 0.036614 -P 7.27806 7.27806 10.31451 0.036614 0.036614 -0.063568 -P 1.49975 10.26389 7.27952 -0.046389 0.013353 0.00603 -P 1.49975 7.27952 10.26389 -0.046389 0.00603 0.013353 -P 10.26389 1.49975 7.27952 0.013353 -0.046389 0.00603 -P 10.26389 7.27952 1.49975 0.013353 0.00603 -0.046389 -P 7.27952 1.49975 10.26389 0.00603 -0.046389 0.013353 -P 7.27952 10.26389 1.49975 0.00603 0.013353 -0.046389 -P 10.25536 10.25536 4.37593 -0.06058 -0.06058 0.040972 -P 10.25536 4.37593 10.25536 -0.06058 0.040972 -0.06058 -P 4.37593 10.25536 10.25536 0.040972 -0.06058 -0.06058 -P 7.32177 7.32177 4.41374 -0.000421 -0.000421 -0.009188 -P 7.32177 4.41374 7.32177 -0.000421 -0.009188 -0.000421 -P 4.41374 7.32177 7.32177 -0.009188 -0.000421 -0.000421 -P 1.47208 1.47208 10.21427 -0.004091 -0.004091 -0.024181 -P 1.47208 10.21427 1.47208 -0.004091 -0.024181 -0.004091 -P 10.21427 1.47208 1.47208 -0.024181 -0.004091 -0.004091 -P 1.47504 7.27717 4.38561 -0.053222 0.023122 -0.020767 -P 1.47504 4.38561 7.27717 -0.053222 -0.020767 0.023122 -P 7.27717 1.47504 4.38561 0.023122 -0.053222 -0.020767 -P 4.38561 1.47504 7.27717 -0.020767 -0.053222 0.023122 -P 7.27717 4.38561 1.47504 0.023122 -0.020767 -0.053222 -P 4.38561 7.27717 1.47504 -0.020767 0.023122 -0.053222 -P 10.19976 4.35829 4.35829 0.007689 -0.012105 -0.012105 -P 4.35829 10.19976 4.35829 -0.012105 0.007689 -0.012105 -P 4.35829 4.35829 10.19976 -0.012105 -0.012105 0.007689 -P 1.46056 1.46056 4.35664 -0.016772 -0.016772 0.077997 -P 1.46056 4.35664 1.46056 -0.016772 0.077997 -0.016772 -P 4.35664 1.46056 1.46056 0.077997 -0.016772 -0.016772 -P 4.38159 4.38159 4.38159 0.024162 0.024162 0.024162 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.76536817 stress="-1.78614 0.73481 0.73481 0.73481 -1.78614 0.73481 0.73481 0.73481 -1.78614" pbc="T T T" -In 0.11446 8.75857 8.75857 -0.121298 0.061029 0.061029 -In 8.75857 0.11446 8.75857 0.061029 -0.121298 0.061029 -In 8.75857 8.75857 0.11446 0.061029 0.061029 -0.121298 -In 8.80534 8.80534 5.88137 0.007037 0.007037 -0.021825 -In 8.80534 5.88137 8.80534 0.007037 -0.021825 0.007037 -In 5.88137 8.80534 8.80534 -0.021825 0.007037 0.007037 -In 0.11437 0.11437 0.11437 0.004306 0.004306 0.004306 -In 0.00658 0.00658 5.8336 -0.011828 -0.011828 -0.01739 -In 0.00658 5.8336 0.00658 -0.011828 -0.01739 -0.011828 -In 5.8336 0.00658 0.00658 -0.01739 -0.011828 -0.011828 -In 11.69949 5.77687 5.77687 0.023587 -0.006371 -0.006371 -In 5.77687 11.69949 5.77687 -0.006371 0.023587 -0.006371 -In 5.77687 5.77687 11.69949 -0.006371 -0.006371 0.023587 -In 5.84124 5.84124 5.84124 0.038645 0.038645 0.038645 -In 2.94837 0.0121 8.75814 0.020838 -0.038605 0.025481 -In 2.94837 8.75814 0.0121 0.020838 0.025481 -0.038605 -In 0.0121 2.94837 8.75814 -0.038605 0.020838 0.025481 -In 0.0121 8.75814 2.94837 -0.038605 0.025481 0.020838 -In 8.75814 2.94837 0.0121 0.025481 0.020838 -0.038605 -In 8.75814 0.0121 2.94837 0.025481 -0.038605 0.020838 -In 2.93145 8.73773 5.84712 -0.010809 0.009056 0.006995 -In 2.93145 5.84712 8.73773 -0.010809 0.006995 0.009056 -In 8.73773 2.93145 5.84712 0.009056 -0.010809 0.006995 -In 5.84712 2.93145 8.73773 0.006995 -0.010809 0.009056 -In 8.73773 5.84712 2.93145 0.009056 0.006995 -0.010809 -In 5.84712 8.73773 2.93145 0.006995 0.009056 -0.010809 -In 2.92937 2.92937 -0.02748 -0.061996 -0.061996 0.058726 -In 2.92937 -0.02748 2.92937 -0.061996 0.058726 -0.061996 -In -0.02748 2.92937 2.92937 0.058726 -0.061996 -0.061996 -In 2.91727 2.91727 5.82088 -0.005269 -0.005269 0.04131 -In 2.91727 5.82088 2.91727 -0.005269 0.04131 -0.005269 -In 5.82088 2.91727 2.91727 0.04131 -0.005269 -0.005269 -P 9.05337 9.05337 9.05337 0.037452 0.037452 0.037452 -P 10.34651 10.34651 10.34651 0.090239 0.090239 0.090239 -P 10.32414 7.26378 7.26378 -0.086958 0.056465 0.056465 -P 7.26378 10.32414 7.26378 0.056465 -0.086958 0.056465 -P 7.26378 7.26378 10.32414 0.056465 0.056465 -0.086958 -P 1.49653 10.26296 7.28006 -0.046625 0.004169 0.022598 -P 1.49653 7.28006 10.26296 -0.046625 0.022598 0.004169 -P 10.26296 1.49653 7.28006 0.004169 -0.046625 0.022598 -P 10.26296 7.28006 1.49653 0.004169 0.022598 -0.046625 -P 7.28006 1.49653 10.26296 0.022598 -0.046625 0.004169 -P 7.28006 10.26296 1.49653 0.022598 0.004169 -0.046625 -P 10.25217 10.25217 4.37981 -0.032386 -0.032386 0.022475 -P 10.25217 4.37981 10.25217 -0.032386 0.022475 -0.032386 -P 4.37981 10.25217 10.25217 0.022475 -0.032386 -0.032386 -P 7.32426 7.32426 4.41927 0.007386 0.007386 -0.016167 -P 7.32426 4.41927 7.32426 0.007386 -0.016167 0.007386 -P 4.41927 7.32426 7.32426 -0.016167 0.007386 0.007386 -P 1.47374 1.47374 10.21142 -0.007138 -0.007138 -0.010661 -P 1.47374 10.21142 1.47374 -0.007138 -0.010661 -0.007138 -P 10.21142 1.47374 1.47374 -0.010661 -0.007138 -0.007138 -P 1.47518 7.27726 4.38358 -0.042189 0.026646 -0.014497 -P 1.47518 4.38358 7.27726 -0.042189 -0.014497 0.026646 -P 7.27726 1.47518 4.38358 0.026646 -0.042189 -0.014497 -P 4.38358 1.47518 7.27726 -0.014497 -0.042189 0.026646 -P 7.27726 4.38358 1.47518 0.026646 -0.014497 -0.042189 -P 4.38358 7.27726 1.47518 -0.014497 0.026646 -0.042189 -P 10.1949 4.35608 4.35608 0.02846 -0.026413 -0.026413 -P 4.35608 10.1949 4.35608 -0.026413 0.02846 -0.026413 -P 4.35608 4.35608 10.1949 -0.026413 -0.026413 0.02846 -P 1.45987 1.45987 4.35792 -0.009157 -0.009157 0.047966 -P 1.45987 4.35792 1.45987 -0.009157 0.047966 -0.009157 -P 4.35792 1.45987 1.45987 0.047966 -0.009157 -0.009157 -P 4.38278 4.38278 4.38278 0.012299 0.012299 0.012299 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.7660341 stress="-2.24761 0.94979 0.94979 0.94979 -2.24761 0.94979 0.94979 0.94979 -2.24761" pbc="T T T" -In 0.09143 8.75523 8.75523 -0.081177 0.055629 0.055629 -In 8.75523 0.09143 8.75523 0.055629 -0.081177 0.055629 -In 8.75523 8.75523 0.09143 0.055629 0.055629 -0.081177 -In 8.8129 8.8129 5.90239 -0.052823 -0.052823 0.002705 -In 8.8129 5.90239 8.8129 -0.052823 0.002705 -0.052823 -In 5.90239 8.8129 8.8129 0.002705 -0.052823 -0.052823 -In 0.13036 0.13036 0.13036 0.060411 0.060411 0.060411 -In 0.00829 0.00829 5.83011 -0.046165 -0.046165 0.009081 -In 0.00829 5.83011 0.00829 -0.046165 0.009081 -0.046165 -In 5.83011 0.00829 0.00829 0.009081 -0.046165 -0.046165 -In 0.00634 5.7577 5.7577 -0.000512 -0.029306 -0.029306 -In 5.7577 0.00634 5.7577 -0.029306 -0.000512 -0.029306 -In 5.7577 5.7577 0.00634 -0.029306 -0.029306 -0.000512 -In 5.84403 5.84403 5.84403 0.032755 0.032755 0.032755 -In 2.95127 0.00723 8.75887 -0.005583 -0.058426 0.011714 -In 2.95127 8.75887 0.00723 -0.005583 0.011714 -0.058426 -In 0.00723 2.95127 8.75887 -0.058426 -0.005583 0.011714 -In 0.00723 8.75887 2.95127 -0.058426 0.011714 -0.005583 -In 8.75887 2.95127 0.00723 0.011714 -0.005583 -0.058426 -In 8.75887 0.00723 2.95127 0.011714 -0.058426 -0.005583 -In 2.93167 8.73228 5.85535 -0.016387 0.021994 -0.001909 -In 2.93167 5.85535 8.73228 -0.016387 -0.001909 0.021994 -In 8.73228 2.93167 5.85535 0.021994 -0.016387 -0.001909 -In 5.85535 2.93167 8.73228 -0.001909 -0.016387 0.021994 -In 8.73228 5.85535 2.93167 0.021994 -0.001909 -0.016387 -In 5.85535 8.73228 2.93167 -0.001909 0.021994 -0.016387 -In 2.92504 2.92504 -0.02633 -0.017406 -0.017406 0.017371 -In 2.92504 -0.02633 2.92504 -0.017406 0.017371 -0.017406 -In -0.02633 2.92504 2.92504 0.017371 -0.017406 -0.017406 -In 2.91443 2.91443 5.8197 0.025836 0.025836 0.043567 -In 2.91443 5.8197 2.91443 0.025836 0.043567 0.025836 -In 5.8197 2.91443 2.91443 0.043567 0.025836 0.025836 -P 9.08355 9.08355 9.08355 0.066731 0.066731 0.066731 -P 10.3849 10.3849 10.3849 -0.023567 -0.023567 -0.023567 -P 10.3434 7.23521 7.23521 -0.163981 0.128683 0.128683 -P 7.23521 10.3434 7.23521 0.128683 -0.163981 0.128683 -P 7.23521 7.23521 10.3434 0.128683 0.128683 -0.163981 -P 1.49008 10.26108 7.28114 -0.04644 -0.013856 0.055871 -P 1.49008 7.28114 10.26108 -0.04644 0.055871 -0.013856 -P 10.26108 1.49008 7.28114 -0.013856 -0.04644 0.055871 -P 10.26108 7.28114 1.49008 -0.013856 0.055871 -0.04644 -P 7.28114 1.49008 10.26108 0.055871 -0.04644 -0.013856 -P 7.28114 10.26108 1.49008 0.055871 -0.013856 -0.04644 -P 10.24579 10.24579 4.38755 0.025025 0.025025 -0.015834 -P 10.24579 4.38755 10.24579 0.025025 -0.015834 0.025025 -P 4.38755 10.24579 10.24579 -0.015834 0.025025 0.025025 -P 7.32922 7.32922 4.43035 0.021784 0.021784 -0.031944 -P 7.32922 4.43035 7.32922 0.021784 -0.031944 0.021784 -P 4.43035 7.32922 7.32922 -0.031944 0.021784 0.021784 -P 1.47707 1.47707 10.20571 -0.013176 -0.013176 0.016556 -P 1.47707 10.20571 1.47707 -0.013176 0.016556 -0.013176 -P 10.20571 1.47707 1.47707 0.016556 -0.013176 -0.013176 -P 1.47547 7.27746 4.37952 -0.02135 0.03465 -0.001009 -P 1.47547 4.37952 7.27746 -0.02135 -0.001009 0.03465 -P 7.27746 1.47547 4.37952 0.03465 -0.02135 -0.001009 -P 4.37952 1.47547 7.27746 -0.001009 -0.02135 0.03465 -P 7.27746 4.37952 1.47547 0.03465 -0.001009 -0.02135 -P 4.37952 7.27746 1.47547 -0.001009 0.03465 -0.02135 -P 10.18519 4.35168 4.35168 0.06917 -0.051975 -0.051975 -P 4.35168 10.18519 4.35168 -0.051975 0.06917 -0.051975 -P 4.35168 4.35168 10.18519 -0.051975 -0.051975 0.06917 -P 1.4585 1.4585 4.36046 0.005985 0.005985 -0.012747 -P 1.4585 4.36046 1.4585 0.005985 -0.012747 0.005985 -P 4.36046 1.4585 1.4585 -0.012747 0.005985 0.005985 -P 4.38514 4.38514 4.38514 -0.011305 -0.011305 -0.011305 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.77000325 stress="-2.0116 0.82787 0.82787 0.82787 -2.0116 0.82787 0.82787 0.82787 -2.0116" pbc="T T T" -In 0.1046 8.75714 8.75714 -0.108092 0.060153 0.060153 -In 8.75714 0.1046 8.75714 0.060153 -0.108092 0.060153 -In 8.75714 8.75714 0.1046 0.060153 0.060153 -0.108092 -In 8.80858 8.80858 5.89036 -0.017945 -0.017945 -0.009203 -In 8.80858 5.89036 8.80858 -0.017945 -0.009203 -0.017945 -In 5.89036 8.80858 8.80858 -0.009203 -0.017945 -0.017945 -In 0.12121 0.12121 0.12121 0.024776 0.024776 0.024776 -In 0.00731 0.00731 5.83211 -0.026543 -0.026543 -0.006107 -In 0.00731 5.83211 0.00731 -0.026543 -0.006107 -0.026543 -In 5.83211 0.00731 0.00731 -0.006107 -0.026543 -0.026543 -In -0.00187 5.76867 5.76867 0.011199 -0.014844 -0.014844 -In 5.76867 -0.00187 5.76867 -0.014844 0.011199 -0.014844 -In 5.76867 5.76867 -0.00187 -0.014844 -0.014844 0.011199 -In 5.84243 5.84243 5.84243 0.036127 0.036127 0.036127 -In 2.94961 0.01001 8.75846 0.009444 -0.047152 0.019651 -In 2.94961 8.75846 0.01001 0.009444 0.019651 -0.047152 -In 0.01001 2.94961 8.75846 -0.047152 0.009444 0.019651 -In 0.01001 8.75846 2.94961 -0.047152 0.019651 0.009444 -In 8.75846 2.94961 0.01001 0.019651 0.009444 -0.047152 -In 8.75846 0.01001 2.94961 0.019651 -0.047152 0.009444 -In 2.93155 8.7354 5.85064 -0.013279 0.014652 0.003083 -In 2.93155 5.85064 8.7354 -0.013279 0.003083 0.014652 -In 8.7354 2.93155 5.85064 0.014652 -0.013279 0.003083 -In 5.85064 2.93155 8.7354 0.003083 -0.013279 0.014652 -In 8.7354 5.85064 2.93155 0.014652 0.003083 -0.013279 -In 5.85064 8.7354 2.93155 0.003083 0.014652 -0.013279 -In 2.92752 2.92752 -0.02699 -0.042916 -0.042916 0.040464 -In 2.92752 -0.02699 2.92752 -0.042916 0.040464 -0.042916 -In -0.02699 2.92752 2.92752 0.040464 -0.042916 -0.042916 -In 2.91606 2.91606 5.82038 0.007997 0.007997 0.042428 -In 2.91606 5.82038 2.91606 0.007997 0.042428 0.007997 -In 5.82038 2.91606 2.91606 0.042428 0.007997 0.007997 -P 9.06629 9.06629 9.06629 0.051619 0.051619 0.051619 -P 10.36294 10.36294 10.36294 0.04868 0.04868 0.04868 -P 10.33239 7.25155 7.25155 -0.114924 0.081726 0.081726 -P 7.25155 10.33239 7.25155 0.081726 -0.114924 0.081726 -P 7.25155 7.25155 10.33239 0.081726 0.081726 -0.114924 -P 1.49377 10.26215 7.28052 -0.046611 -0.003623 0.036803 -P 1.49377 7.28052 10.26215 -0.046611 0.036803 -0.003623 -P 10.26215 1.49377 7.28052 -0.003623 -0.046611 0.036803 -P 10.26215 7.28052 1.49377 -0.003623 0.036803 -0.046611 -P 7.28052 1.49377 10.26215 0.036803 -0.046611 -0.003623 -P 7.28052 10.26215 1.49377 0.036803 -0.003623 -0.046611 -P 10.24944 10.24944 4.38312 -0.00798 -0.00798 0.00625 -P 10.24944 4.38312 10.24944 -0.00798 0.00625 -0.00798 -P 4.38312 10.24944 10.24944 0.00625 -0.00798 -0.00798 -P 7.32638 7.32638 4.42402 0.013717 0.013717 -0.022703 -P 7.32638 4.42402 7.32638 0.013717 -0.022703 0.013717 -P 4.42402 7.32638 7.32638 -0.022703 0.013717 0.013717 -P 1.47517 1.47517 10.20897 -0.009646 -0.009646 0.001044 -P 1.47517 10.20897 1.47517 -0.009646 0.001044 -0.009646 -P 10.20897 1.47517 1.47517 0.001044 -0.009646 -0.009646 -P 1.4753 7.27735 4.38184 -0.033054 0.029865 -0.008901 -P 1.4753 4.38184 7.27735 -0.033054 -0.008901 0.029865 -P 7.27735 1.4753 4.38184 0.029865 -0.033054 -0.008901 -P 4.38184 1.4753 7.27735 -0.008901 -0.033054 0.029865 -P 7.27735 4.38184 1.4753 0.029865 -0.008901 -0.033054 -P 4.38184 7.27735 1.4753 -0.008901 0.029865 -0.033054 -P 10.19075 4.3542 4.3542 0.046076 -0.03788 -0.03788 -P 4.3542 10.19075 4.3542 -0.03788 0.046076 -0.03788 -P 4.3542 4.3542 10.19075 -0.03788 -0.03788 0.046076 -P 1.45928 1.45928 4.35901 -0.002645 -0.002645 0.02207 -P 1.45928 4.35901 1.45928 -0.002645 0.02207 -0.002645 -P 4.35901 1.45928 1.45928 0.02207 -0.002645 -0.002645 -P 4.38379 4.38379 4.38379 0.002157 0.002157 0.002157 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.77619283 stress="-2.01445 0.87517 0.87517 0.87517 -2.01445 0.87517 0.87517 0.87517 -2.01445" pbc="T T T" -In 0.10104 8.7585 8.7585 -0.088743 0.055724 0.055724 -In 8.7585 0.10104 8.7585 0.055724 -0.088743 0.055724 -In 8.7585 8.7585 0.10104 0.055724 0.055724 -0.088743 -In 8.80842 8.80842 5.89095 -0.020225 -0.020225 -0.015083 -In 8.80842 5.89095 8.80842 -0.020225 -0.015083 -0.020225 -In 5.89095 8.80842 8.80842 -0.015083 -0.020225 -0.020225 -In 0.12244 0.12244 0.12244 0.028606 0.028606 0.028606 -In 0.00672 0.00672 5.83182 -0.022377 -0.022377 -0.001795 -In 0.00672 5.83182 0.00672 -0.022377 -0.001795 -0.022377 -In 5.83182 0.00672 0.00672 -0.001795 -0.022377 -0.022377 -In -0.00104 5.76756 5.76756 -0.007134 -0.000339 -0.000339 -In 5.76756 -0.00104 5.76756 -0.000339 -0.007134 -0.000339 -In 5.76756 5.76756 -0.00104 -0.000339 -0.000339 -0.007134 -In 5.84344 5.84344 5.84344 0.030611 0.030611 0.030611 -In 2.94996 0.00866 8.75897 0.001149 -0.042022 0.01729 -In 2.94996 8.75897 0.00866 0.001149 0.01729 -0.042022 -In 0.00866 2.94996 8.75897 -0.042022 0.001149 0.01729 -In 0.00866 8.75897 2.94996 -0.042022 0.01729 0.001149 -In 8.75897 2.94996 0.00866 0.01729 0.001149 -0.042022 -In 8.75897 0.00866 2.94996 0.01729 -0.042022 0.001149 -In 2.93123 8.73555 5.85104 -0.015174 0.019381 0.001485 -In 2.93123 5.85104 8.73555 -0.015174 0.001485 0.019381 -In 8.73555 2.93123 5.85104 0.019381 -0.015174 0.001485 -In 5.85104 2.93123 8.73555 0.001485 -0.015174 0.019381 -In 8.73555 5.85104 2.93123 0.019381 0.001485 -0.015174 -In 5.85104 8.73555 2.93123 0.001485 0.019381 -0.015174 -In 2.92629 2.92629 -0.02594 -0.038254 -0.038254 0.037124 -In 2.92629 -0.02594 2.92629 -0.038254 0.037124 -0.038254 -In -0.02594 2.92629 2.92629 0.037124 -0.038254 -0.038254 -In 2.91615 2.91615 5.82138 0.007973 0.007973 0.03914 -In 2.91615 5.82138 2.91615 0.007973 0.03914 0.007973 -In 5.82138 2.91615 2.91615 0.03914 0.007973 0.007973 -P 9.06873 9.06873 9.06873 0.044826 0.044826 0.044826 -P 10.36563 10.36563 10.36563 0.049722 0.049722 0.049722 -P 10.33028 7.25247 7.25247 -0.08828 0.060911 0.060911 -P 7.25247 10.33028 7.25247 0.060911 -0.08828 0.060911 -P 7.25247 7.25247 10.33028 0.060911 0.060911 -0.08828 -P 1.49237 10.26199 7.28147 -0.043664 -0.007641 0.034676 -P 1.49237 7.28147 10.26199 -0.043664 0.034676 -0.007641 -P 10.26199 1.49237 7.28147 -0.007641 -0.043664 0.034676 -P 10.26199 7.28147 1.49237 -0.007641 0.034676 -0.043664 -P 7.28147 1.49237 10.26199 0.034676 -0.043664 -0.007641 -P 7.28147 10.26199 1.49237 0.034676 -0.007641 -0.043664 -P 10.24899 10.24899 4.38358 -0.00819 -0.00819 0.008064 -P 10.24899 4.38358 10.24899 -0.00819 0.008064 -0.00819 -P 4.38358 10.24899 10.24899 0.008064 -0.00819 -0.00819 -P 7.32691 7.32691 4.42388 0.011236 0.011236 -0.023156 -P 7.32691 4.42388 7.32691 0.011236 -0.023156 0.011236 -P 4.42388 7.32691 7.32691 -0.023156 0.011236 0.011236 -P 1.47506 1.47506 10.20878 -0.008686 -0.008686 -0.002141 -P 1.47506 10.20878 1.47506 -0.008686 -0.002141 -0.008686 -P 10.20878 1.47506 1.47506 -0.002141 -0.008686 -0.008686 -P 1.47449 7.27809 4.38146 -0.028878 0.028659 -0.005825 -P 1.47449 4.38146 7.27809 -0.028878 -0.005825 0.028659 -P 7.27809 1.47449 4.38146 0.028659 -0.028878 -0.005825 -P 4.38146 1.47449 7.27809 -0.005825 -0.028878 0.028659 -P 7.27809 4.38146 1.47449 0.028659 -0.005825 -0.028878 -P 4.38146 7.27809 1.47449 -0.005825 0.028659 -0.028878 -P 10.19151 4.35309 4.35309 0.040479 -0.035509 -0.035509 -P 4.35309 10.19151 4.35309 -0.035509 0.040479 -0.035509 -P 4.35309 4.35309 10.19151 -0.035509 -0.035509 0.040479 -P 1.45916 1.45916 4.35965 -0.00134 -0.00134 0.021532 -P 1.45916 4.35965 1.45916 -0.00134 0.021532 -0.00134 -P 4.35965 1.45916 1.45916 0.021532 -0.00134 -0.00134 -P 4.38394 4.38394 4.38394 0.005507 0.005507 0.005507 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68603271 stress="1.23072 -0.01926 -0.01926 -0.01926 1.23072 -0.01926 -0.01926 -0.01926 1.23072" pbc="T T T" -In 0.15473 8.78027 8.78027 0.005099 0.008041 0.008041 -In 8.78027 0.15473 8.78027 0.008041 0.005099 0.008041 -In 8.78027 8.78027 0.15473 0.008041 0.008041 0.005099 -In 8.77992 8.77992 5.7082 0.022751 0.022751 -0.014864 -In 8.77992 5.7082 8.77992 0.022751 -0.014864 0.022751 -In 5.7082 8.77992 8.77992 -0.014864 0.022751 0.022751 -In 11.69615 11.69615 11.69615 -0.033865 -0.033865 -0.033865 -In 0.01151 0.01151 5.85228 -0.00858 -0.00858 -0.018638 -In 0.01151 5.85228 0.01151 -0.00858 -0.018638 -0.00858 -In 5.85228 0.01151 0.01151 -0.018638 -0.00858 -0.00858 -In 11.69618 5.86884 5.86884 -0.035685 0.02851 0.02851 -In 5.86884 11.69618 5.86884 0.02851 -0.035685 0.02851 -In 5.86884 5.86884 11.69618 0.02851 0.02851 -0.035685 -In 5.84482 5.84482 5.84482 -0.000461 -0.000461 -0.000461 -In 2.93275 0.03924 8.77989 -0.002974 -0.005298 0.026037 -In 2.93275 8.77989 0.03924 -0.002974 0.026037 -0.005298 -In 0.03924 2.93275 8.77989 -0.005298 -0.002974 0.026037 -In 0.03924 8.77989 2.93275 -0.005298 0.026037 -0.002974 -In 8.77989 2.93275 0.03924 0.026037 -0.002974 -0.005298 -In 8.77989 0.03924 2.93275 0.026037 -0.005298 -0.002974 -In 2.93264 8.77978 5.8185 -0.010299 0.016382 -0.010253 -In 2.93264 5.8185 8.77978 -0.010299 -0.010253 0.016382 -In 8.77978 2.93264 5.8185 0.016382 -0.010299 -0.010253 -In 5.8185 2.93264 8.77978 -0.010253 -0.010299 0.016382 -In 8.77978 5.8185 2.93264 0.016382 -0.010253 -0.010299 -In 5.8185 8.77978 2.93264 -0.010253 0.016382 -0.010299 -In 2.92696 2.92696 0.00209 -0.004585 -0.004585 0.016657 -In 2.92696 0.00209 2.92696 -0.004585 0.016657 -0.004585 -In 0.00209 2.92696 2.92696 0.016657 -0.004585 -0.004585 -In 2.92811 2.92811 5.85239 -0.009757 -0.009757 -0.019311 -In 2.92811 5.85239 2.92811 -0.009757 -0.019311 -0.009757 -In 5.85239 2.92811 2.92811 -0.019311 -0.009757 -0.009757 -P 8.78416 8.78416 8.78416 0.024108 0.024108 0.024108 -P 10.16323 10.16323 10.16323 -0.013887 -0.013887 -0.013887 -P 10.16646 7.39769 7.39769 0.000123 0.009647 0.009647 -P 7.39769 10.16646 7.39769 0.009647 0.000123 0.009647 -P 7.39769 7.39769 10.16646 0.009647 0.009647 0.000123 -P 1.51233 10.27616 7.28756 -0.007969 -0.015059 0.00973 -P 1.51233 7.28756 10.27616 -0.007969 0.00973 -0.015059 -P 10.27616 1.51233 7.28756 -0.015059 -0.007969 0.00973 -P 10.27616 7.28756 1.51233 -0.015059 0.00973 -0.007969 -P 7.28756 1.51233 10.27616 0.00973 -0.007969 -0.015059 -P 7.28756 10.27616 1.51233 0.00973 -0.015059 -0.007969 -P 10.27652 10.27652 4.35389 -0.009683 -0.009683 -0.002574 -P 10.27652 4.35389 10.27652 -0.009683 -0.002574 -0.009683 -P 4.35389 10.27652 10.27652 -0.002574 -0.009683 -0.009683 -P 7.28742 7.28742 4.35278 0.002474 0.002474 -0.009308 -P 7.28742 4.35278 7.28742 0.002474 -0.009308 0.002474 -P 4.35278 7.28742 7.28742 -0.009308 0.002474 0.002474 -P 1.46326 1.46326 10.25544 -0.003324 -0.003324 -0.013552 -P 1.46326 10.25544 1.46326 -0.003324 -0.013552 -0.003324 -P 10.25544 1.46326 1.46326 -0.013552 -0.003324 -0.003324 -P 1.46605 7.30495 4.3942 0.003723 0.004523 0.003173 -P 1.46605 4.3942 7.30495 0.003723 0.003173 0.004523 -P 7.30495 1.46605 4.3942 0.004523 0.003723 0.003173 -P 4.3942 1.46605 7.30495 0.003173 0.003723 0.004523 -P 7.30495 4.3942 1.46605 0.004523 0.003173 0.003723 -P 4.3942 7.30495 1.46605 0.003173 0.004523 0.003723 -P 10.26036 4.39197 4.39197 -0.020563 0.007885 0.007885 -P 4.39197 10.26036 4.39197 0.007885 -0.020563 0.007885 -P 4.39197 4.39197 10.26036 0.007885 0.007885 -0.020563 -P 1.46791 1.46791 4.38612 0.006994 0.006994 0.009795 -P 1.46791 4.38612 1.46791 0.006994 0.009795 0.006994 -P 4.38612 1.46791 1.46791 0.009795 0.006994 0.006994 -P 4.38615 4.38615 4.38615 0.002744 0.002744 0.002744 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.78899038 stress="-2.03208 1.01445 1.01445 1.01445 -2.03208 1.01445 1.01445 1.01445 -2.03208" pbc="T T T" -In 0.09034 8.76258 8.76258 -0.029083 0.041896 0.041896 -In 8.76258 0.09034 8.76258 0.041896 -0.029083 0.041896 -In 8.76258 8.76258 0.09034 0.041896 0.041896 -0.029083 -In 8.80797 8.80797 5.8927 -0.027084 -0.027084 -0.032905 -In 8.80797 5.8927 8.80797 -0.027084 -0.032905 -0.027084 -In 5.8927 8.80797 8.80797 -0.032905 -0.027084 -0.027084 -In 0.12614 0.12614 0.12614 0.040705 0.040705 0.040705 -In 0.00495 0.00495 5.83096 -0.009827 -0.009827 0.011174 -In 0.00495 5.83096 0.00495 -0.009827 0.011174 -0.009827 -In 5.83096 0.00495 0.00495 0.011174 -0.009827 -0.009827 -In 0.00145 5.76424 5.76424 -0.060656 0.041786 0.041786 -In 5.76424 0.00145 5.76424 0.041786 -0.060656 0.041786 -In 5.76424 5.76424 0.00145 0.041786 0.041786 -0.060656 -In 5.84644 5.84644 5.84644 0.014213 0.014213 0.014213 -In 2.951 0.00459 8.76052 -0.023806 -0.026645 0.009992 -In 2.951 8.76052 0.00459 -0.023806 0.009992 -0.026645 -In 0.00459 2.951 8.76052 -0.026645 -0.023806 0.009992 -In 0.00459 8.76052 2.951 -0.026645 0.009992 -0.023806 -In 8.76052 2.951 0.00459 0.009992 -0.023806 -0.026645 -In 8.76052 0.00459 2.951 0.009992 -0.026645 -0.023806 -In 2.93027 8.73601 5.85222 -0.020863 0.033519 -0.003251 -In 2.93027 5.85222 8.73601 -0.020863 -0.003251 0.033519 -In 8.73601 2.93027 5.85222 0.033519 -0.020863 -0.003251 -In 5.85222 2.93027 8.73601 -0.003251 -0.020863 0.033519 -In 8.73601 5.85222 2.93027 0.033519 -0.003251 -0.020863 -In 5.85222 8.73601 2.93027 -0.003251 0.033519 -0.020863 -In 2.9226 2.9226 -0.0228 -0.024181 -0.024181 0.027194 -In 2.9226 -0.0228 2.9226 -0.024181 0.027194 -0.024181 -In -0.0228 2.9226 2.9226 0.027194 -0.024181 -0.024181 -In 2.91641 2.91641 5.82439 0.007873 0.007873 0.029302 -In 2.91641 5.82439 2.91641 0.007873 0.029302 0.007873 -In 5.82439 2.91641 2.91641 0.029302 0.007873 0.007873 -P 9.07606 9.07606 9.07606 0.023414 0.023414 0.023414 -P 10.37369 10.37369 10.37369 0.052265 0.052265 0.052265 -P 10.32398 7.25523 7.25523 -0.009082 -0.000445 -0.000445 -P 7.25523 10.32398 7.25523 -0.000445 -0.009082 -0.000445 -P 7.25523 7.25523 10.32398 -0.000445 -0.000445 -0.009082 -P 1.48816 10.26151 7.28433 -0.034836 -0.019597 0.028378 -P 1.48816 7.28433 10.26151 -0.034836 0.028378 -0.019597 -P 10.26151 1.48816 7.28433 -0.019597 -0.034836 0.028378 -P 10.26151 7.28433 1.48816 -0.019597 0.028378 -0.034836 -P 7.28433 1.48816 10.26151 0.028378 -0.034836 -0.019597 -P 7.28433 10.26151 1.48816 0.028378 -0.019597 -0.034836 -P 10.24766 10.24766 4.38494 -0.00884 -0.00884 0.013711 -P 10.24766 4.38494 10.24766 -0.00884 0.013711 -0.00884 -P 4.38494 10.24766 10.24766 0.013711 -0.00884 -0.00884 -P 7.32851 7.32851 4.42348 0.003797 0.003797 -0.024447 -P 7.32851 4.42348 7.32851 0.003797 -0.024447 0.003797 -P 4.42348 7.32851 7.32851 -0.024447 0.003797 0.003797 -P 1.47473 1.47473 10.20819 -0.005759 -0.005759 -0.011613 -P 1.47473 10.20819 1.47473 -0.005759 -0.011613 -0.005759 -P 10.20819 1.47473 1.47473 -0.011613 -0.005759 -0.005759 -P 1.47207 7.28033 4.38033 -0.01636 0.024947 0.003427 -P 1.47207 4.38033 7.28033 -0.01636 0.003427 0.024947 -P 7.28033 1.47207 4.38033 0.024947 -0.01636 0.003427 -P 4.38033 1.47207 7.28033 0.003427 -0.01636 0.024947 -P 7.28033 4.38033 1.47207 0.024947 0.003427 -0.01636 -P 4.38033 7.28033 1.47207 0.003427 0.024947 -0.01636 -P 10.19381 4.34976 4.34976 0.023727 -0.028231 -0.028231 -P 4.34976 10.19381 4.34976 -0.028231 0.023727 -0.028231 -P 4.34976 4.34976 10.19381 -0.028231 -0.028231 0.023727 -P 1.45881 1.45881 4.36159 0.002529 0.002529 0.019842 -P 1.45881 4.36159 1.45881 0.002529 0.019842 0.002529 -P 4.36159 1.45881 1.45881 0.019842 0.002529 0.002529 -P 4.38437 4.38437 4.38437 0.015406 0.015406 0.015406 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.78854901 stress="-1.99781 1.27597 1.27597 1.27597 -1.99781 1.27597 1.27597 1.27597 -1.99781" pbc="T T T" -In 0.06895 8.77074 8.77074 0.099978 0.011074 0.011074 -In 8.77074 0.06895 8.77074 0.011074 0.099978 0.011074 -In 8.77074 8.77074 0.06895 0.011074 0.011074 0.099978 -In 8.80705 8.80705 5.8962 -0.040858 -0.040858 -0.069321 -In 8.80705 5.8962 8.80705 -0.040858 -0.069321 -0.040858 -In 5.8962 8.80705 8.80705 -0.069321 -0.040858 -0.040858 -In 0.13352 0.13352 0.13352 0.068085 0.068085 0.068085 -In 0.0014 0.0014 5.82925 0.015475 0.015475 0.037285 -In 0.0014 5.82925 0.0014 0.015475 0.037285 0.015475 -In 5.82925 0.0014 0.0014 0.037285 0.015475 0.015475 -In 0.00645 5.75759 5.75759 -0.160947 0.120075 0.120075 -In 5.75759 0.00645 5.75759 0.120075 -0.160947 0.120075 -In 5.75759 5.75759 0.00645 0.120075 0.120075 -0.160947 -In 5.85246 5.85246 5.85246 -0.017403 -0.017403 -0.017403 -In 2.95307 -0.00354 8.7636 -0.073994 0.004052 -0.005465 -In 2.95307 8.7636 -0.00354 -0.073994 -0.005465 0.004052 -In -0.00354 2.95307 8.7636 0.004052 -0.073994 -0.005465 -In -0.00354 8.7636 2.95307 0.004052 -0.005465 -0.073994 -In 8.7636 2.95307 -0.00354 -0.005465 -0.073994 0.004052 -In 8.7636 -0.00354 2.95307 -0.005465 0.004052 -0.073994 -In 2.92834 8.73692 5.85458 -0.032485 0.061491 -0.012739 -In 2.92834 5.85458 8.73692 -0.032485 -0.012739 0.061491 -In 8.73692 2.92834 5.85458 0.061491 -0.032485 -0.012739 -In 5.85458 2.92834 8.73692 -0.012739 -0.032485 0.061491 -In 8.73692 5.85458 2.92834 0.061491 -0.012739 -0.032485 -In 5.85458 8.73692 2.92834 -0.012739 0.061491 -0.032485 -In 2.91522 2.91522 -0.01653 0.004372 0.004372 0.007874 -In 2.91522 -0.01653 2.91522 0.004372 0.007874 0.004372 -In -0.01653 2.91522 2.91522 0.007874 0.004372 0.004372 -In 2.91694 2.91694 5.83042 0.007595 0.007595 0.009739 -In 2.91694 5.83042 2.91694 0.007595 0.009739 0.007595 -In 5.83042 2.91694 2.91694 0.009739 0.007595 0.007595 -P 9.09072 9.09072 9.09072 -0.024398 -0.024398 -0.024398 -P 10.38982 10.38982 10.38982 0.053801 0.053801 0.053801 -P 10.31137 7.26075 7.26075 0.146141 -0.118583 -0.118583 -P 7.26075 10.31137 7.26075 -0.118583 0.146141 -0.118583 -P 7.26075 7.26075 10.31137 -0.118583 -0.118583 0.146141 -P 1.47974 10.26053 7.29005 -0.017264 -0.043131 0.016232 -P 1.47974 7.29005 10.26053 -0.017264 0.016232 -0.043131 -P 10.26053 1.47974 7.29005 -0.043131 -0.017264 0.016232 -P 10.26053 7.29005 1.47974 -0.043131 0.016232 -0.017264 -P 7.29005 1.47974 10.26053 0.016232 -0.017264 -0.043131 -P 7.29005 10.26053 1.47974 0.016232 -0.043131 -0.017264 -P 10.245 10.245 4.38766 -0.010245 -0.010245 0.025848 -P 10.245 4.38766 10.245 -0.010245 0.025848 -0.010245 -P 4.38766 10.245 10.245 0.025848 -0.010245 -0.010245 -P 7.3317 7.3317 4.42267 -0.011018 -0.011018 -0.026608 -P 7.3317 4.42267 7.3317 -0.011018 -0.026608 -0.011018 -P 4.42267 7.3317 7.3317 -0.026608 -0.011018 -0.011018 -P 1.47407 1.47407 10.20703 0.000166 0.000166 -0.030529 -P 1.47407 10.20703 1.47407 0.000166 -0.030529 0.000166 -P 10.20703 1.47407 1.47407 -0.030529 0.000166 0.000166 -P 1.46723 7.28481 4.37807 0.008669 0.01725 0.021979 -P 1.46723 4.37807 7.28481 0.008669 0.021979 0.01725 -P 7.28481 1.46723 4.37807 0.01725 0.008669 0.021979 -P 4.37807 1.46723 7.28481 0.021979 0.008669 0.01725 -P 7.28481 4.37807 1.46723 0.01725 0.021979 0.008669 -P 4.37807 7.28481 1.46723 0.021979 0.01725 0.008669 -P 10.19841 4.34312 4.34312 -0.00978 -0.012992 -0.012992 -P 4.34312 10.19841 4.34312 -0.012992 -0.00978 -0.012992 -P 4.34312 4.34312 10.19841 -0.012992 -0.012992 -0.00978 -P 1.4581 1.4581 4.36545 0.010088 0.010088 0.016178 -P 1.4581 4.36545 1.4581 0.010088 0.016178 0.010088 -P 4.36545 1.4581 1.4581 0.016178 0.010088 0.010088 -P 4.38524 4.38524 4.38524 0.034574 0.034574 0.034574 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.79314558 stress="-2.02338 1.13815 1.13815 1.13815 -2.02338 1.13815 1.13815 1.13815 -2.02338" pbc="T T T" -In 0.08046 8.76635 8.76635 0.028213 0.028249 0.028249 -In 8.76635 0.08046 8.76635 0.028249 0.028213 0.028249 -In 8.76635 8.76635 0.08046 0.028249 0.028249 0.028213 -In 8.80755 8.80755 5.89432 -0.033479 -0.033479 -0.04944 -In 8.80755 5.89432 8.80755 -0.033479 -0.04944 -0.033479 -In 5.89432 8.80755 8.80755 -0.04944 -0.033479 -0.033479 -In 0.12955 0.12955 0.12955 0.05288 0.05288 0.05288 -In 0.00331 0.00331 5.83017 0.001813 0.001813 0.023226 -In 0.00331 5.83017 0.00331 0.001813 0.023226 0.001813 -In 5.83017 0.00331 0.00331 0.023226 0.001813 0.001813 -In 0.00376 5.76117 5.76117 -0.107985 0.078785 0.078785 -In 5.76117 0.00376 5.76117 0.078785 -0.107985 0.078785 -In 5.76117 5.76117 0.00376 0.078785 0.078785 -0.107985 -In 5.84922 5.84922 5.84922 -0.00045 -0.00045 -0.00045 -In 2.95196 0.00083 8.76194 -0.046897 -0.0126 0.003038 -In 2.95196 8.76194 0.00083 -0.046897 0.003038 -0.0126 -In 0.00083 2.95196 8.76194 -0.0126 -0.046897 0.003038 -In 0.00083 8.76194 2.95196 -0.0126 0.003038 -0.046897 -In 8.76194 2.95196 0.00083 0.003038 -0.046897 -0.0126 -In 8.76194 0.00083 2.95196 0.003038 -0.0126 -0.046897 -In 2.92938 8.73643 5.85331 -0.026239 0.046516 -0.007575 -In 2.92938 5.85331 8.73643 -0.026239 -0.007575 0.046516 -In 8.73643 2.92938 5.85331 0.046516 -0.026239 -0.007575 -In 5.85331 2.92938 8.73643 -0.007575 -0.026239 0.046516 -In 8.73643 5.85331 2.92938 0.046516 -0.007575 -0.026239 -In 5.85331 8.73643 2.92938 -0.007575 0.046516 -0.026239 -In 2.91919 2.91919 -0.0199 -0.011141 -0.011141 0.018249 -In 2.91919 -0.0199 2.91919 -0.011141 0.018249 -0.011141 -In -0.0199 2.91919 2.91919 0.018249 -0.011141 -0.011141 -In 2.91666 2.91666 5.82718 0.007764 0.007764 0.020343 -In 2.91666 5.82718 2.91666 0.007764 0.020343 0.007764 -In 5.82718 2.91666 2.91666 0.020343 0.007764 0.007764 -P 9.08284 9.08284 9.08284 0.002231 0.002231 0.002231 -P 10.38114 10.38114 10.38114 0.053659 0.053659 0.053659 -P 10.31815 7.25778 7.25778 0.063123 -0.055738 -0.055738 -P 7.25778 10.31815 7.25778 -0.055738 0.063123 -0.055738 -P 7.25778 7.25778 10.31815 -0.055738 -0.055738 0.063123 -P 1.48427 10.26106 7.28697 -0.026706 -0.030514 0.022706 -P 1.48427 7.28697 10.26106 -0.026706 0.022706 -0.030514 -P 10.26106 1.48427 7.28697 -0.030514 -0.026706 0.022706 -P 10.26106 7.28697 1.48427 -0.030514 0.022706 -0.026706 -P 7.28697 1.48427 10.26106 0.022706 -0.026706 -0.030514 -P 7.28697 10.26106 1.48427 0.022706 -0.030514 -0.026706 -P 10.24643 10.24643 4.38619 -0.009465 -0.009465 0.019183 -P 10.24643 4.38619 10.24643 -0.009465 0.019183 -0.009465 -P 4.38619 10.24643 10.24643 0.019183 -0.009465 -0.009465 -P 7.32998 7.32998 4.42311 -0.003038 -0.003038 -0.025506 -P 7.32998 4.42311 7.32998 -0.003038 -0.025506 -0.003038 -P 4.42311 7.32998 7.32998 -0.025506 -0.003038 -0.003038 -P 1.47442 1.47442 10.20765 -0.00302 -0.00302 -0.020308 -P 1.47442 10.20765 1.47442 -0.00302 -0.020308 -0.00302 -P 10.20765 1.47442 1.47442 -0.020308 -0.00302 -0.00302 -P 1.46984 7.2824 4.37929 -0.004792 0.021448 0.012004 -P 1.46984 4.37929 7.2824 -0.004792 0.012004 0.021448 -P 7.2824 1.46984 4.37929 0.021448 -0.004792 0.012004 -P 4.37929 1.46984 7.2824 0.012004 -0.004792 0.021448 -P 7.2824 4.37929 1.46984 0.021448 0.012004 -0.004792 -P 4.37929 7.2824 1.46984 0.012004 0.021448 -0.004792 -P 10.19593 4.34669 4.34669 0.008265 -0.0213 -0.0213 -P 4.34669 10.19593 4.34669 -0.0213 0.008265 -0.0213 -P 4.34669 4.34669 10.19593 -0.0213 -0.0213 0.008265 -P 1.45848 1.45848 4.36337 0.006053 0.006053 0.018194 -P 1.45848 4.36337 1.45848 0.006053 0.018194 0.006053 -P 4.36337 1.45848 1.45848 0.018194 0.006053 0.006053 -P 4.38477 4.38477 4.38477 0.024376 0.024376 0.024376 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80088787 stress="-2.06921 1.18379 1.18379 1.18379 -2.06921 1.18379 1.18379 1.18379 -2.06921" pbc="T T T" -In 0.07685 8.76937 8.76937 0.020035 0.015117 0.015117 -In 8.76937 0.07685 8.76937 0.015117 0.020035 0.015117 -In 8.76937 8.76937 0.07685 0.015117 0.015117 0.020035 -In 8.80593 8.80593 5.89302 -0.031255 -0.031255 -0.034113 -In 8.80593 5.89302 8.80593 -0.031255 -0.034113 -0.031255 -In 5.89302 8.80593 8.80593 -0.034113 -0.031255 -0.031255 -In 0.13343 0.13343 0.13343 0.054371 0.054371 0.054371 -In 0.00259 0.00259 5.83077 0.003242 0.003242 0.023929 -In 0.00259 5.83077 0.00259 0.003242 0.023929 0.003242 -In 5.83077 0.00259 0.00259 0.023929 0.003242 0.003242 -In 0.00033 5.76299 5.76299 -0.082902 0.053127 0.053127 -In 5.76299 0.00033 5.76299 0.053127 -0.082902 0.053127 -In 5.76299 5.76299 0.00033 0.053127 0.053127 -0.082902 -In 5.85055 5.85055 5.85055 -0.001334 -0.001334 -0.001334 -In 2.95045 -0.00152 8.76276 -0.037683 -0.006971 -0.002101 -In 2.95045 8.76276 -0.00152 -0.037683 -0.002101 -0.006971 -In -0.00152 2.95045 8.76276 -0.006971 -0.037683 -0.002101 -In -0.00152 8.76276 2.95045 -0.006971 -0.002101 -0.037683 -In 8.76276 2.95045 -0.00152 -0.002101 -0.037683 -0.006971 -In 8.76276 -0.00152 2.95045 -0.002101 -0.006971 -0.037683 -In 2.92784 8.7386 5.85352 -0.020905 0.03943 -0.010562 -In 2.92784 5.85352 8.7386 -0.020905 -0.010562 0.03943 -In 8.7386 2.92784 5.85352 0.03943 -0.020905 -0.010562 -In 5.85352 2.92784 8.7386 -0.010562 -0.020905 0.03943 -In 8.7386 5.85352 2.92784 0.03943 -0.010562 -0.020905 -In 5.85352 8.7386 2.92784 -0.010562 0.03943 -0.020905 -In 2.91707 2.91707 -0.01773 -0.003059 -0.003059 0.010702 -In 2.91707 -0.01773 2.91707 -0.003059 0.010702 -0.003059 -In -0.01773 2.91707 2.91707 0.010702 -0.003059 -0.003059 -In 2.9171 2.9171 5.82939 0.012569 0.012569 0.0179 -In 2.9171 5.82939 2.9171 0.012569 0.0179 0.012569 -In 5.82939 2.9171 2.9171 0.0179 0.012569 0.012569 -P 9.08621 9.08621 9.08621 0.01182 0.01182 0.01182 -P 10.38701 10.38701 10.38701 0.038115 0.038115 0.038115 -P 10.31799 7.25667 7.25667 0.04621 -0.036931 -0.036931 -P 7.25667 10.31799 7.25667 -0.036931 0.04621 -0.036931 -P 7.25667 7.25667 10.31799 -0.036931 -0.036931 0.04621 -P 1.48126 10.25955 7.28921 -0.018237 -0.019533 0.012604 -P 1.48126 7.28921 10.25955 -0.018237 0.012604 -0.019533 -P 10.25955 1.48126 7.28921 -0.019533 -0.018237 0.012604 -P 10.25955 7.28921 1.48126 -0.019533 0.012604 -0.018237 -P 7.28921 1.48126 10.25955 0.012604 -0.018237 -0.019533 -P 7.28921 10.25955 1.48126 0.012604 -0.019533 -0.018237 -P 10.24544 10.24544 4.38761 -0.004444 -0.004444 0.008986 -P 10.24544 4.38761 10.24544 -0.004444 0.008986 -0.004444 -P 4.38761 10.24544 10.24544 0.008986 -0.004444 -0.004444 -P 7.33057 7.33057 4.42185 -0.01212 -0.01212 -0.035231 -P 7.33057 4.42185 7.33057 -0.01212 -0.035231 -0.01212 -P 4.42185 7.33057 7.33057 -0.035231 -0.01212 -0.01212 -P 1.47415 1.47415 10.20654 0.000977 0.000977 -0.010366 -P 1.47415 10.20654 1.47415 0.000977 -0.010366 0.000977 -P 10.20654 1.47415 1.47415 -0.010366 0.000977 0.000977 -P 1.46855 7.28431 4.37929 -0.01215 0.011172 0.014235 -P 1.46855 4.37929 7.28431 -0.01215 0.014235 0.011172 -P 7.28431 1.46855 4.37929 0.011172 -0.01215 0.014235 -P 4.37929 1.46855 7.28431 0.014235 -0.01215 0.011172 -P 7.28431 4.37929 1.46855 0.011172 0.014235 -0.01215 -P 4.37929 7.28431 1.46855 0.014235 0.011172 -0.01215 -P 10.19731 4.34431 4.34431 0.009909 -0.008413 -0.008413 -P 4.34431 10.19731 4.34431 -0.008413 0.009909 -0.008413 -P 4.34431 4.34431 10.19731 -0.008413 -0.008413 0.009909 -P 1.45857 1.45857 4.36501 0.005854 0.005854 0.016225 -P 1.45857 4.36501 1.45857 0.005854 0.016225 0.005854 -P 4.36501 1.45857 1.45857 0.016225 0.005854 0.005854 -P 4.38599 4.38599 4.38599 0.017817 0.017817 0.017817 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80961469 stress="-2.14508 1.2913 1.2913 1.2913 -2.14508 1.2913 1.2913 1.2913 -2.14508" pbc="T T T" -In 0.0683 8.77653 8.77653 0.004612 -0.015727 -0.015727 -In 8.77653 0.0683 8.77653 -0.015727 0.004612 -0.015727 -In 8.77653 8.77653 0.0683 -0.015727 -0.015727 0.004612 -In 8.8021 8.8021 5.88994 -0.025944 -0.025944 0.001707 -In 8.8021 5.88994 8.8021 -0.025944 0.001707 -0.025944 -In 5.88994 8.8021 8.8021 0.001707 -0.025944 -0.025944 -In 0.14263 0.14263 0.14263 0.060827 0.060827 0.060827 -In 0.00089 0.00089 5.83217 0.006661 0.006661 0.02554 -In 0.00089 5.83217 0.00089 0.006661 0.02554 0.006661 -In 5.83217 0.00089 0.00089 0.02554 0.006661 0.006661 -In -0.0078 5.76733 5.76733 -0.021154 -0.009919 -0.009919 -In 5.76733 -0.0078 5.76733 -0.009919 -0.021154 -0.009919 -In 5.76733 5.76733 -0.0078 -0.009919 -0.009919 -0.021154 -In 5.8537 5.8537 5.8537 -0.003609 -0.003609 -0.003609 -In 2.94687 -0.0071 8.76471 -0.015659 0.006358 -0.014403 -In 2.94687 8.76471 -0.0071 -0.015659 -0.014403 0.006358 -In -0.0071 2.94687 8.76471 0.006358 -0.015659 -0.014403 -In -0.0071 8.76471 2.94687 0.006358 -0.014403 -0.015659 -In 8.76471 2.94687 -0.0071 -0.014403 -0.015659 0.006358 -In 8.76471 -0.0071 2.94687 -0.014403 0.006358 -0.015659 -In 2.9242 8.74373 5.85402 -0.008451 0.022602 -0.017603 -In 2.9242 5.85402 8.74373 -0.008451 -0.017603 0.022602 -In 8.74373 2.9242 5.85402 0.022602 -0.008451 -0.017603 -In 5.85402 2.9242 8.74373 -0.017603 -0.008451 0.022602 -In 8.74373 5.85402 2.9242 0.022602 -0.017603 -0.008451 -In 5.85402 8.74373 2.9242 -0.017603 0.022602 -0.008451 -In 2.91203 2.91203 -0.01257 0.016266 0.016266 -0.006782 -In 2.91203 -0.01257 2.91203 0.016266 -0.006782 0.016266 -In -0.01257 2.91203 2.91203 -0.006782 0.016266 0.016266 -In 2.91816 2.91816 5.83462 0.023784 0.023784 0.011943 -In 2.91816 5.83462 2.91816 0.023784 0.011943 0.023784 -In 5.83462 2.91816 2.91816 0.011943 0.023784 0.023784 -P 9.09423 9.09423 9.09423 0.032338 0.032338 0.032338 -P 10.40094 10.40094 10.40094 -0.001249 -0.001249 -0.001249 -P 10.31759 7.25404 7.25404 0.002565 0.010022 0.010022 -P 7.25404 10.31759 7.25404 0.010022 0.002565 0.010022 -P 7.25404 7.25404 10.31759 0.010022 0.010022 0.002565 -P 1.47412 10.25599 7.29452 0.002029 0.006435 -0.011718 -P 1.47412 7.29452 10.25599 0.002029 -0.011718 0.006435 -P 10.25599 1.47412 7.29452 0.006435 0.002029 -0.011718 -P 10.25599 7.29452 1.47412 0.006435 -0.011718 0.002029 -P 7.29452 1.47412 10.25599 -0.011718 0.002029 0.006435 -P 7.29452 10.25599 1.47412 -0.011718 0.006435 0.002029 -P 10.24307 10.24307 4.39098 0.007491 0.007491 -0.015283 -P 10.24307 4.39098 10.24307 0.007491 -0.015283 0.007491 -P 4.39098 10.24307 10.24307 -0.015283 0.007491 0.007491 -P 7.33196 7.33196 4.41888 -0.034036 -0.034036 -0.058508 -P 7.33196 4.41888 7.33196 -0.034036 -0.058508 -0.034036 -P 4.41888 7.33196 7.33196 -0.058508 -0.034036 -0.034036 -P 1.47349 1.47349 10.20389 0.010331 0.010331 0.013164 -P 1.47349 10.20389 1.47349 0.010331 0.013164 0.010331 -P 10.20389 1.47349 1.47349 0.013164 0.010331 0.010331 -P 1.46549 7.28883 4.37928 -0.029585 -0.012878 0.019322 -P 1.46549 4.37928 7.28883 -0.029585 0.019322 -0.012878 -P 7.28883 1.46549 4.37928 -0.012878 -0.029585 0.019322 -P 4.37928 1.46549 7.28883 0.019322 -0.029585 -0.012878 -P 7.28883 4.37928 1.46549 -0.012878 0.019322 -0.029585 -P 4.37928 7.28883 1.46549 0.019322 -0.012878 -0.029585 -P 10.20058 4.33865 4.33865 0.013478 0.022767 0.022767 -P 4.33865 10.20058 4.33865 0.022767 0.013478 0.022767 -P 4.33865 4.33865 10.20058 0.022767 0.022767 0.013478 -P 1.4588 1.4588 4.36888 0.005226 0.005226 0.011299 -P 1.4588 4.36888 1.4588 0.005226 0.011299 0.005226 -P 4.36888 1.4588 1.4588 0.011299 0.005226 0.005226 -P 4.38889 4.38889 4.38889 0.002375 0.002375 0.002375 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.80973473 stress="-2.14573 1.30579 1.30579 1.30579 -2.14573 1.30579 1.30579 1.30579 -2.14573" pbc="T T T" -In 0.06717 8.77747 8.77747 0.002896 -0.019678 -0.019678 -In 8.77747 0.06717 8.77747 -0.019678 0.002896 -0.019678 -In 8.77747 8.77747 0.06717 -0.019678 -0.019678 0.002896 -In 8.8016 8.8016 5.88954 -0.025255 -0.025255 0.006302 -In 8.8016 5.88954 8.8016 -0.025255 0.006302 -0.025255 -In 5.88954 8.8016 8.8016 0.006302 -0.025255 -0.025255 -In 0.14385 0.14385 0.14385 0.062094 0.062094 0.062094 -In 0.00066 0.00066 5.83236 0.007064 0.007064 0.025805 -In 0.00066 5.83236 0.00066 0.007064 0.025805 0.007064 -In 5.83236 0.00066 0.00066 0.025805 0.007064 0.007064 -In -0.00887 5.7679 5.7679 -0.012904 -0.018374 -0.018374 -In 5.7679 -0.00887 5.7679 -0.018374 -0.012904 -0.018374 -In 5.7679 5.7679 -0.00887 -0.018374 -0.018374 -0.012904 -In 5.85412 5.85412 5.85412 -0.003891 -0.003891 -0.003891 -In 2.94639 -0.00784 8.76496 -0.012802 0.008088 -0.016008 -In 2.94639 8.76496 -0.00784 -0.012802 -0.016008 0.008088 -In -0.00784 2.94639 8.76496 0.008088 -0.012802 -0.016008 -In -0.00784 8.76496 2.94639 0.008088 -0.016008 -0.012802 -In 8.76496 2.94639 -0.00784 -0.016008 -0.012802 0.008088 -In 8.76496 -0.00784 2.94639 -0.016008 0.008088 -0.012802 -In 2.92372 8.74441 5.85409 -0.006973 0.020453 -0.018504 -In 2.92372 5.85409 8.74441 -0.006973 -0.018504 0.020453 -In 8.74441 2.92372 5.85409 0.020453 -0.006973 -0.018504 -In 5.85409 2.92372 8.74441 -0.018504 -0.006973 0.020453 -In 8.74441 5.85409 2.92372 0.020453 -0.018504 -0.006973 -In 5.85409 8.74441 2.92372 -0.018504 0.020453 -0.006973 -In 2.91136 2.91136 -0.01189 0.018814 0.018814 -0.009025 -In 2.91136 -0.01189 2.91136 0.018814 -0.009025 0.018814 -In -0.01189 2.91136 2.91136 -0.009025 0.018814 0.018814 -In 2.9183 2.9183 5.83532 0.0252 0.0252 0.011298 -In 2.9183 5.83532 2.9183 0.0252 0.011298 0.0252 -In 5.83532 2.9183 2.9183 0.011298 0.0252 0.0252 -P 9.09529 9.09529 9.09529 0.034801 0.034801 0.034801 -P 10.40278 10.40278 10.40278 -0.006646 -0.006646 -0.006646 -P 10.31753 7.25369 7.25369 -0.00358 0.016503 0.016503 -P 7.25369 10.31753 7.25369 0.016503 -0.00358 0.016503 -P 7.25369 7.25369 10.31753 0.016503 0.016503 -0.00358 -P 1.47317 10.25552 7.29522 0.004715 0.009842 -0.014968 -P 1.47317 7.29522 10.25552 0.004715 -0.014968 0.009842 -P 10.25552 1.47317 7.29522 0.009842 0.004715 -0.014968 -P 10.25552 7.29522 1.47317 0.009842 -0.014968 0.004715 -P 7.29522 1.47317 10.25552 -0.014968 0.004715 0.009842 -P 7.29522 10.25552 1.47317 -0.014968 0.009842 0.004715 -P 10.24276 10.24276 4.39142 0.009075 0.009075 -0.018462 -P 10.24276 4.39142 10.24276 0.009075 -0.018462 0.009075 -P 4.39142 10.24276 10.24276 -0.018462 0.009075 0.009075 -P 7.33214 7.33214 4.41848 -0.037004 -0.037004 -0.061652 -P 7.33214 4.41848 7.33214 -0.037004 -0.061652 -0.037004 -P 4.41848 7.33214 7.33214 -0.061652 -0.037004 -0.037004 -P 1.47341 1.47341 10.20354 0.011577 0.011577 0.01623 -P 1.47341 10.20354 1.47341 0.011577 0.01623 0.011577 -P 10.20354 1.47341 1.47341 0.01623 0.011577 0.011577 -P 1.46509 7.28943 4.37928 -0.031899 -0.016023 0.019972 -P 1.46509 4.37928 7.28943 -0.031899 0.019972 -0.016023 -P 7.28943 1.46509 4.37928 -0.016023 -0.031899 0.019972 -P 4.37928 1.46509 7.28943 0.019972 -0.031899 -0.016023 -P 7.28943 4.37928 1.46509 -0.016023 0.019972 -0.031899 -P 4.37928 7.28943 1.46509 0.019972 -0.016023 -0.031899 -P 10.20101 4.3379 4.3379 0.013938 0.026926 0.026926 -P 4.3379 10.20101 4.3379 0.026926 0.013938 0.026926 -P 4.3379 4.3379 10.20101 0.026926 0.026926 0.013938 -P 1.45883 1.45883 4.36939 0.005145 0.005145 0.010674 -P 1.45883 4.36939 1.45883 0.005145 0.010674 0.005145 -P 4.36939 1.45883 1.45883 0.010674 0.005145 0.005145 -P 4.38927 4.38927 4.38927 0.000351 0.000351 0.000351 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.81396228 stress="-2.12424 1.32532 1.32532 1.32532 -2.12424 1.32532 1.32532 1.32532 -2.12424" pbc="T T T" -In 0.06533 8.7779 8.7779 0.013234 -0.019138 -0.019138 -In 8.7779 0.06533 8.7779 -0.019138 0.013234 -0.019138 -In 8.7779 8.7779 0.06533 -0.019138 -0.019138 0.013234 -In 8.79906 8.79906 5.88922 -0.018614 -0.018614 -0.01168 -In 8.79906 5.88922 8.79906 -0.018614 -0.01168 -0.018614 -In 5.88922 8.79906 8.79906 -0.01168 -0.018614 -0.018614 -In 0.15005 0.15005 0.15005 0.034241 0.034241 0.034241 -In 0.00072 0.00072 5.83436 0.002951 0.002951 0.003033 -In 0.00072 5.83436 0.00072 0.002951 0.003033 0.002951 -In 5.83436 0.00072 0.00072 0.003033 0.002951 0.002951 -In -0.01163 5.76774 5.76774 -0.001605 -0.0069 -0.0069 -In 5.76774 -0.01163 5.76774 -0.0069 -0.001605 -0.0069 -In 5.76774 5.76774 -0.01163 -0.0069 -0.0069 -0.001605 -In 5.85461 5.85461 5.85461 -0.007049 -0.007049 -0.007049 -In 2.94472 -0.00864 8.76439 -0.001278 0.006909 -0.007253 -In 2.94472 8.76439 -0.00864 -0.001278 -0.007253 0.006909 -In -0.00864 2.94472 8.76439 0.006909 -0.001278 -0.007253 -In -0.00864 8.76439 2.94472 0.006909 -0.007253 -0.001278 -In 8.76439 2.94472 -0.00864 -0.007253 -0.001278 0.006909 -In 8.76439 -0.00864 2.94472 -0.007253 0.006909 -0.001278 -In 2.9224 8.74694 5.85301 -0.011843 0.007286 -0.020768 -In 2.9224 5.85301 8.74694 -0.011843 -0.020768 0.007286 -In 8.74694 2.9224 5.85301 0.007286 -0.011843 -0.020768 -In 5.85301 2.9224 8.74694 -0.020768 -0.011843 0.007286 -In 8.74694 5.85301 2.9224 0.007286 -0.020768 -0.011843 -In 5.85301 8.74694 2.9224 -0.020768 0.007286 -0.011843 -In 2.91139 2.91139 -0.01125 0.021613 0.021613 0.000357 -In 2.91139 -0.01125 2.91139 0.021613 0.000357 0.021613 -In -0.01125 2.91139 2.91139 0.000357 0.021613 0.021613 -In 2.92018 2.92018 5.83729 0.015662 0.015662 0.011934 -In 2.92018 5.83729 2.92018 0.015662 0.011934 0.015662 -In 5.83729 2.92018 2.92018 0.011934 0.015662 0.015662 -P 9.09944 9.09944 9.09944 0.016177 0.016177 0.016177 -P 10.40565 10.40565 10.40565 0.024886 0.024886 0.024886 -P 10.31721 7.25414 7.25414 -0.014432 0.010715 0.010715 -P 7.25414 10.31721 7.25414 0.010715 -0.014432 0.010715 -P 7.25414 7.25414 10.31721 0.010715 0.010715 -0.014432 -P 1.47179 10.25531 7.29551 0.005692 0.006801 -0.009768 -P 1.47179 7.29551 10.25531 0.005692 -0.009768 0.006801 -P 10.25531 1.47179 7.29551 0.006801 0.005692 -0.009768 -P 10.25531 7.29551 1.47179 0.006801 -0.009768 0.005692 -P 7.29551 1.47179 10.25531 -0.009768 0.005692 0.006801 -P 7.29551 10.25531 1.47179 -0.009768 0.006801 0.005692 -P 10.24279 10.24279 4.39102 0.002405 0.002405 -0.010466 -P 10.24279 4.39102 10.24279 0.002405 -0.010466 0.002405 -P 4.39102 10.24279 10.24279 -0.010466 0.002405 0.002405 -P 7.33008 7.33008 4.41379 -0.024422 -0.024422 -0.040152 -P 7.33008 4.41379 7.33008 -0.024422 -0.040152 -0.024422 -P 4.41379 7.33008 7.33008 -0.040152 -0.024422 -0.024422 -P 1.474 1.474 10.20396 0.01707 0.01707 0.005913 -P 1.474 10.20396 1.474 0.01707 0.005913 0.01707 -P 10.20396 1.474 1.474 0.005913 0.01707 0.01707 -P 1.4623 7.28947 4.38057 -0.015931 -0.011303 0.008739 -P 1.4623 4.38057 7.28947 -0.015931 0.008739 -0.011303 -P 7.28947 1.4623 4.38057 -0.011303 -0.015931 0.008739 -P 4.38057 1.4623 7.28947 0.008739 -0.015931 -0.011303 -P 7.28947 4.38057 1.4623 -0.011303 0.008739 -0.015931 -P 4.38057 7.28947 1.4623 0.008739 -0.011303 -0.015931 -P 10.20269 4.3383 4.3383 -0.001842 0.01584 0.01584 -P 4.3383 10.20269 4.3383 0.01584 -0.001842 0.01584 -P 4.3383 4.3383 10.20269 0.01584 0.01584 -0.001842 -P 1.45922 1.45922 4.371 0.008685 0.008685 0.011221 -P 1.45922 4.371 1.45922 0.008685 0.011221 0.008685 -P 4.371 1.45922 1.45922 0.011221 0.008685 0.008685 -P 4.38998 4.38998 4.38998 -6.9e-5 -6.9e-5 -6.9e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.81627995 stress="-2.08527 1.35691 1.35691 1.35691 -2.08527 1.35691 1.35691 1.35691 -2.08527" pbc="T T T" -In 0.06259 8.77853 8.77853 0.028976 -0.018402 -0.018402 -In 8.77853 0.06259 8.77853 -0.018402 0.028976 -0.018402 -In 8.77853 8.77853 0.06259 -0.018402 -0.018402 0.028976 -In 8.79527 8.79527 5.88874 -0.008911 -0.008911 -0.038209 -In 8.79527 5.88874 8.79527 -0.008911 -0.038209 -0.008911 -In 5.88874 8.79527 8.79527 -0.038209 -0.008911 -0.008911 -In 0.15928 0.15928 0.15928 -0.0062 -0.0062 -0.0062 -In 0.0008 0.0008 5.83735 -0.003136 -0.003136 -0.030949 -In 0.0008 5.83735 0.0008 -0.003136 -0.030949 -0.003136 -In 5.83735 0.0008 0.0008 -0.030949 -0.003136 -0.003136 -In -0.01575 5.7675 5.7675 0.015548 0.010618 0.010618 -In 5.7675 -0.01575 5.7675 0.010618 0.015548 0.010618 -In 5.7675 5.7675 -0.01575 0.010618 0.010618 0.015548 -In 5.85535 5.85535 5.85535 -0.011574 -0.011574 -0.011574 -In 2.94222 -0.00983 8.76353 0.015871 0.005189 0.005891 -In 2.94222 8.76353 -0.00983 0.015871 0.005891 0.005189 -In -0.00983 2.94222 8.76353 0.005189 0.015871 0.005891 -In -0.00983 8.76353 2.94222 0.005189 0.005891 0.015871 -In 8.76353 2.94222 -0.00983 0.005891 0.015871 0.005189 -In 8.76353 -0.00983 2.94222 0.005891 0.005189 0.015871 -In 2.92045 8.75073 5.8514 -0.019112 -0.012413 -0.023997 -In 2.92045 5.8514 8.75073 -0.019112 -0.023997 -0.012413 -In 8.75073 2.92045 5.8514 -0.012413 -0.019112 -0.023997 -In 5.8514 2.92045 8.75073 -0.023997 -0.019112 -0.012413 -In 8.75073 5.8514 2.92045 -0.012413 -0.023997 -0.019112 -In 5.8514 8.75073 2.92045 -0.023997 -0.012413 -0.019112 -In 2.91143 2.91143 -0.0103 0.025752 0.025752 0.014341 -In 2.91143 -0.0103 2.91143 0.025752 0.014341 0.025752 -In -0.0103 2.91143 2.91143 0.014341 0.025752 0.025752 -In 2.92298 2.92298 5.84022 0.001468 0.001468 0.013006 -In 2.92298 5.84022 2.92298 0.001468 0.013006 0.001468 -In 5.84022 2.92298 2.92298 0.013006 0.001468 0.001468 -P 9.10562 9.10562 9.10562 -0.01198 -0.01198 -0.01198 -P 10.40993 10.40993 10.40993 0.071229 0.071229 0.071229 -P 10.31672 7.2548 7.2548 -0.030645 0.00211 0.00211 -P 7.2548 10.31672 7.2548 0.00211 -0.030645 0.00211 -P 7.2548 7.2548 10.31672 0.00211 0.00211 -0.030645 -P 1.46972 10.255 7.29594 0.007157 0.002134 -0.001954 -P 1.46972 7.29594 10.255 0.007157 -0.001954 0.002134 -P 10.255 1.46972 7.29594 0.002134 0.007157 -0.001954 -P 10.255 7.29594 1.46972 0.002134 -0.001954 0.007157 -P 7.29594 1.46972 10.255 -0.001954 0.007157 0.002134 -P 7.29594 10.255 1.46972 -0.001954 0.002134 0.007157 -P 10.24283 10.24283 4.39043 -0.007371 -0.007371 0.001223 -P 10.24283 4.39043 10.24283 -0.007371 0.001223 -0.007371 -P 4.39043 10.24283 10.24283 0.001223 -0.007371 -0.007371 -P 7.327 7.327 4.4068 -0.006009 -0.006009 -0.008296 -P 7.327 4.4068 7.327 -0.006009 -0.008296 -0.006009 -P 4.4068 7.327 7.327 -0.008296 -0.006009 -0.006009 -P 1.47489 1.47489 10.20459 0.025108 0.025108 -0.009535 -P 1.47489 10.20459 1.47489 0.025108 -0.009535 0.025108 -P 10.20459 1.47489 1.47489 -0.009535 0.025108 0.025108 -P 1.45815 7.28952 4.3825 0.00791 -0.004174 -0.008047 -P 1.45815 4.3825 7.28952 0.00791 -0.008047 -0.004174 -P 7.28952 1.45815 4.3825 -0.004174 0.00791 -0.008047 -P 4.3825 1.45815 7.28952 -0.008047 0.00791 -0.004174 -P 7.28952 4.3825 1.45815 -0.004174 -0.008047 0.00791 -P 4.3825 7.28952 1.45815 -0.008047 -0.004174 0.00791 -P 10.20518 4.3389 4.3389 -0.025522 -0.000989 -0.000989 -P 4.3389 10.20518 4.3389 -0.000989 -0.025522 -0.000989 -P 4.3389 4.3389 10.20518 -0.000989 -0.000989 -0.025522 -P 1.45979 1.45979 4.37339 0.013931 0.013931 0.012059 -P 1.45979 4.37339 1.45979 0.013931 0.012059 0.013931 -P 4.37339 1.45979 1.45979 0.012059 0.013931 0.013931 -P 4.39104 4.39104 4.39104 -0.000717 -0.000717 -0.000717 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.8197224 stress="-2.13205 1.39527 1.39527 1.39527 -2.13205 1.39527 1.39527 1.39527 -2.13205" pbc="T T T" -In 0.06344 8.77734 8.77734 -0.001408 -0.000829 -0.000829 -In 8.77734 0.06344 8.77734 -0.000829 -0.001408 -0.000829 -In 8.77734 8.77734 0.06344 -0.000829 -0.000829 -0.001408 -In 8.79233 8.79233 5.88525 -0.007166 -0.007166 -0.038591 -In 8.79233 5.88525 8.79233 -0.007166 -0.038591 -0.007166 -In 5.88525 8.79233 8.79233 -0.038591 -0.007166 -0.007166 -In 0.16411 0.16411 0.16411 0.00599 0.00599 0.00599 -In 0.00058 0.00058 5.83648 -0.003557 -0.003557 -0.025802 -In 0.00058 5.83648 0.00058 -0.003557 -0.025802 -0.003557 -In 5.83648 0.00058 0.00058 -0.025802 -0.003557 -0.003557 -In -0.01682 5.76825 5.76825 0.00137 0.013355 0.013355 -In 5.76825 -0.01682 5.76825 0.013355 0.00137 0.013355 -In 5.76825 5.76825 -0.01682 0.013355 0.013355 0.00137 -In 5.85481 5.85481 5.85481 -0.00471 -0.00471 -0.00471 -In 2.94211 -0.01008 8.76353 0.012109 0.00219 0.007988 -In 2.94211 8.76353 -0.01008 0.012109 0.007988 0.00219 -In -0.01008 2.94211 8.76353 0.00219 0.012109 0.007988 -In -0.01008 8.76353 2.94211 0.00219 0.007988 0.012109 -In 8.76353 2.94211 -0.01008 0.007988 0.012109 0.00219 -In 8.76353 -0.01008 2.94211 0.007988 0.00219 0.012109 -In 2.91771 8.75187 5.84846 -0.013078 -0.016521 -0.006231 -In 2.91771 5.84846 8.75187 -0.013078 -0.006231 -0.016521 -In 8.75187 2.91771 5.84846 -0.016521 -0.013078 -0.006231 -In 5.84846 2.91771 8.75187 -0.006231 -0.013078 -0.016521 -In 8.75187 5.84846 2.91771 -0.016521 -0.006231 -0.013078 -In 5.84846 8.75187 2.91771 -0.006231 -0.016521 -0.013078 -In 2.91361 2.91361 -0.00854 0.020125 0.020125 0.014542 -In 2.91361 -0.00854 2.91361 0.020125 0.014542 0.020125 -In -0.00854 2.91361 2.91361 0.014542 0.020125 0.020125 -In 2.92473 2.92473 5.84302 -0.003011 -0.003011 0.004289 -In 2.92473 5.84302 2.92473 -0.003011 0.004289 -0.003011 -In 5.84302 2.92473 2.92473 0.004289 -0.003011 -0.003011 -P 9.1082 9.1082 9.1082 0.041678 0.041678 0.041678 -P 10.41839 10.41839 10.41839 -0.010918 -0.010918 -0.010918 -P 10.31387 7.25536 7.25536 -0.02365 -0.006077 -0.006077 -P 7.25536 10.31387 7.25536 -0.006077 -0.02365 -0.006077 -P 7.25536 7.25536 10.31387 -0.006077 -0.006077 -0.02365 -P 1.46913 10.255 7.29602 0.00955 0.004693 -0.006794 -P 1.46913 7.29602 10.255 0.00955 -0.006794 0.004693 -P 10.255 1.46913 7.29602 0.004693 0.00955 -0.006794 -P 10.255 7.29602 1.46913 0.004693 -0.006794 0.00955 -P 7.29602 1.46913 10.255 -0.006794 0.00955 0.004693 -P 7.29602 10.255 1.46913 -0.006794 0.004693 0.00955 -P 10.24224 10.24224 4.39019 -0.0085 -0.0085 0.003123 -P 10.24224 4.39019 10.24224 -0.0085 0.003123 -0.0085 -P 4.39019 10.24224 10.24224 0.003123 -0.0085 -0.0085 -P 7.32472 7.32472 4.40205 -0.0022 -0.0022 -0.0015 -P 7.32472 4.40205 7.32472 -0.0022 -0.0015 -0.0022 -P 4.40205 7.32472 7.32472 -0.0015 -0.0022 -0.0022 -P 1.47751 1.47751 10.20416 0.023677 0.023677 0.004965 -P 1.47751 10.20416 1.47751 0.023677 0.004965 0.023677 -P 10.20416 1.47751 1.47751 0.004965 0.023677 0.023677 -P 1.45641 7.2892 4.38293 0.00825 -0.003027 -0.014702 -P 1.45641 4.38293 7.2892 0.00825 -0.014702 -0.003027 -P 7.2892 1.45641 4.38293 -0.003027 0.00825 -0.014702 -P 4.38293 1.45641 7.2892 -0.014702 0.00825 -0.003027 -P 7.2892 4.38293 1.45641 -0.003027 -0.014702 0.00825 -P 4.38293 7.2892 1.45641 -0.014702 -0.003027 0.00825 -P 10.20449 4.33916 4.33916 -0.01735 0.001244 0.001244 -P 4.33916 10.20449 4.33916 0.001244 -0.01735 0.001244 -P 4.33916 4.33916 10.20449 0.001244 0.001244 -0.01735 -P 1.4613 1.4613 4.37579 0.012448 0.012448 0.006712 -P 1.4613 4.37579 1.4613 0.012448 0.006712 0.012448 -P 4.37579 1.4613 1.4613 0.006712 0.012448 0.012448 -P 4.39159 4.39159 4.39159 -0.006612 -0.006612 -0.006612 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82054081 stress="-2.16378 1.42454 1.42454 1.42454 -2.16378 1.42454 1.42454 1.42454 -2.16378" pbc="T T T" -In 0.06407 8.77647 8.77647 -0.023481 0.011963 0.011963 -In 8.77647 0.06407 8.77647 0.011963 -0.023481 0.011963 -In 8.77647 8.77647 0.06407 0.011963 0.011963 -0.023481 -In 8.79015 8.79015 5.88267 -0.005904 -0.005904 -0.038868 -In 8.79015 5.88267 8.79015 -0.005904 -0.038868 -0.005904 -In 5.88267 8.79015 8.79015 -0.038868 -0.005904 -0.005904 -In 0.16769 0.16769 0.16769 0.015402 0.015402 0.015402 -In 0.00042 0.00042 5.83583 -0.003859 -0.003859 -0.021997 -In 0.00042 5.83583 0.00042 -0.003859 -0.021997 -0.003859 -In 5.83583 0.00042 0.00042 -0.021997 -0.003859 -0.003859 -In -0.01762 5.76881 5.76881 -0.009133 0.015421 0.015421 -In 5.76881 -0.01762 5.76881 0.015421 -0.009133 0.015421 -In 5.76881 5.76881 -0.01762 0.015421 0.015421 -0.009133 -In 5.8544 5.8544 5.8544 0.000423 0.000423 0.000423 -In 2.94202 -0.01027 8.76353 0.009309 -3.1e-5 0.009558 -In 2.94202 8.76353 -0.01027 0.009309 0.009558 -3.1e-5 -In -0.01027 2.94202 8.76353 -3.1e-5 0.009309 0.009558 -In -0.01027 8.76353 2.94202 -3.1e-5 0.009558 0.009309 -In 8.76353 2.94202 -0.01027 0.009558 0.009309 -3.1e-5 -In 8.76353 -0.01027 2.94202 0.009558 -3.1e-5 0.009309 -In 2.91568 8.75273 5.84627 -0.008557 -0.019546 0.006975 -In 2.91568 5.84627 8.75273 -0.008557 0.006975 -0.019546 -In 8.75273 2.91568 5.84627 -0.019546 -0.008557 0.006975 -In 5.84627 2.91568 8.75273 0.006975 -0.008557 -0.019546 -In 8.75273 5.84627 2.91568 -0.019546 0.006975 -0.008557 -In 5.84627 8.75273 2.91568 0.006975 -0.019546 -0.008557 -In 2.91523 2.91523 -0.00724 0.015958 0.015958 0.014729 -In 2.91523 -0.00724 2.91523 0.015958 0.014729 0.015958 -In -0.00724 2.91523 2.91523 0.014729 0.015958 0.015958 -In 2.92602 2.92602 5.84509 -0.006309 -0.006309 -0.002083 -In 2.92602 5.84509 2.92602 -0.006309 -0.002083 -0.006309 -In 5.84509 2.92602 2.92602 -0.002083 -0.006309 -0.006309 -P 9.11011 9.11011 9.11011 0.080373 0.080373 0.080373 -P 10.42466 10.42466 10.42466 -0.071189 -0.071189 -0.071189 -P 10.31175 7.25578 7.25578 -0.018497 -0.012163 -0.012163 -P 7.25578 10.31175 7.25578 -0.012163 -0.018497 -0.012163 -P 7.25578 7.25578 10.31175 -0.012163 -0.012163 -0.018497 -P 1.46869 10.255 7.29608 0.011346 0.006573 -0.010415 -P 1.46869 7.29608 10.255 0.011346 -0.010415 0.006573 -P 10.255 1.46869 7.29608 0.006573 0.011346 -0.010415 -P 10.255 7.29608 1.46869 0.006573 -0.010415 0.011346 -P 7.29608 1.46869 10.255 -0.010415 0.011346 0.006573 -P 7.29608 10.255 1.46869 -0.010415 0.006573 0.011346 -P 10.2418 10.2418 4.39001 -0.009353 -0.009353 0.004534 -P 10.2418 4.39001 10.2418 -0.009353 0.004534 -0.009353 -P 4.39001 10.2418 10.2418 0.004534 -0.009353 -0.009353 -P 7.32302 7.32302 4.39853 0.000603 0.000603 0.003577 -P 7.32302 4.39853 7.32302 0.000603 0.003577 0.000603 -P 4.39853 7.32302 7.32302 0.003577 0.000603 0.000603 -P 1.47945 1.47945 10.20383 0.022636 0.022636 0.015675 -P 1.47945 10.20383 1.47945 0.022636 0.015675 0.022636 -P 10.20383 1.47945 1.47945 0.015675 0.022636 0.022636 -P 1.45512 7.28896 4.38326 0.008506 -0.002209 -0.019683 -P 1.45512 4.38326 7.28896 0.008506 -0.019683 -0.002209 -P 7.28896 1.45512 4.38326 -0.002209 0.008506 -0.019683 -P 4.38326 1.45512 7.28896 -0.019683 0.008506 -0.002209 -P 7.28896 4.38326 1.45512 -0.002209 -0.019683 0.008506 -P 4.38326 7.28896 1.45512 -0.019683 -0.002209 0.008506 -P 10.20397 4.33936 4.33936 -0.011329 0.002926 0.002926 -P 4.33936 10.20397 4.33936 0.002926 -0.011329 0.002926 -P 4.33936 4.33936 10.20397 0.002926 0.002926 -0.011329 -P 1.46241 1.46241 4.37758 0.01133 0.01133 0.002751 -P 1.46241 4.37758 1.46241 0.01133 0.002751 0.01133 -P 4.37758 1.46241 1.46241 0.002751 0.01133 0.01133 -P 4.392 4.392 4.392 -0.011035 -0.011035 -0.011035 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68776146 stress="1.23193 -0.05148 -0.05148 -0.05148 1.23193 -0.05148 -0.05148 -0.05148 1.23193" pbc="T T T" -In 0.15455 8.78063 8.78063 0.006478 0.005006 0.005006 -In 8.78063 0.15455 8.78063 0.005006 0.006478 0.005006 -In 8.78063 8.78063 0.15455 0.005006 0.005006 0.006478 -In 8.78121 8.78121 5.70856 0.007247 0.007247 -0.017165 -In 8.78121 5.70856 8.78121 0.007247 -0.017165 0.007247 -In 5.70856 8.78121 8.78121 -0.017165 0.007247 0.007247 -In 11.69336 11.69336 11.69336 -0.020186 -0.020186 -0.020186 -In 0.01119 0.01119 5.85189 -0.009057 -0.009057 -0.01342 -In 0.01119 5.85189 0.01119 -0.009057 -0.01342 -0.009057 -In 5.85189 0.01119 0.01119 -0.01342 -0.009057 -0.009057 -In 11.69333 5.87155 5.87155 -0.02272 0.015981 0.015981 -In 5.87155 11.69333 5.87155 0.015981 -0.02272 0.015981 -In 5.87155 5.87155 11.69333 0.015981 0.015981 -0.02272 -In 5.84469 5.84469 5.84469 0.005668 0.005668 0.005668 -In 2.93218 0.03918 8.78103 -6.6e-5 -0.003317 0.011061 -In 2.93218 8.78103 0.03918 -6.6e-5 0.011061 -0.003317 -In 0.03918 2.93218 8.78103 -0.003317 -6.6e-5 0.011061 -In 0.03918 8.78103 2.93218 -0.003317 0.011061 -6.6e-5 -In 8.78103 2.93218 0.03918 0.011061 -6.6e-5 -0.003317 -In 8.78103 0.03918 2.93218 0.011061 -0.003317 -6.6e-5 -In 2.93163 8.78097 5.81793 -0.007268 0.005857 -0.005436 -In 2.93163 5.81793 8.78097 -0.007268 -0.005436 0.005857 -In 8.78097 2.93163 5.81793 0.005857 -0.007268 -0.005436 -In 5.81793 2.93163 8.78097 -0.005436 -0.007268 0.005857 -In 8.78097 5.81793 2.93163 0.005857 -0.005436 -0.007268 -In 5.81793 8.78097 2.93163 -0.005436 0.005857 -0.007268 -In 2.92678 2.92678 0.00292 -0.000718 -0.000718 0.007399 -In 2.92678 0.00292 2.92678 -0.000718 0.007399 -0.000718 -In 0.00292 2.92678 2.92678 0.007399 -0.000718 -0.000718 -In 2.92773 2.92773 5.85138 -0.003931 -0.003931 -0.007078 -In 2.92773 5.85138 2.92773 -0.003931 -0.007078 -0.003931 -In 5.85138 2.92773 2.92773 -0.007078 -0.003931 -0.003931 -P 8.78593 8.78593 8.78593 0.025881 0.025881 0.025881 -P 10.1618 10.1618 10.1618 -0.013061 -0.013061 -0.013061 -P 10.16646 7.39911 7.39911 -0.007076 0.009198 0.009198 -P 7.39911 10.16646 7.39911 0.009198 -0.007076 0.009198 -P 7.39911 7.39911 10.16646 0.009198 0.009198 -0.007076 -P 1.51089 10.27538 7.28862 0.001167 -0.00204 0.001826 -P 1.51089 7.28862 10.27538 0.001167 0.001826 -0.00204 -P 10.27538 1.51089 7.28862 -0.00204 0.001167 0.001826 -P 10.27538 7.28862 1.51089 -0.00204 0.001826 0.001167 -P 7.28862 1.51089 10.27538 0.001826 0.001167 -0.00204 -P 7.28862 10.27538 1.51089 0.001826 -0.00204 0.001167 -P 10.27597 10.27597 4.35371 0.000319 0.000319 -0.005337 -P 10.27597 4.35371 10.27597 0.000319 -0.005337 0.000319 -P 4.35371 10.27597 10.27597 -0.005337 0.000319 0.000319 -P 7.2881 7.2881 4.35189 0.002194 0.002194 -0.004773 -P 7.2881 4.35189 7.2881 0.002194 -0.004773 0.002194 -P 4.35189 7.2881 7.2881 -0.004773 0.002194 0.002194 -P 1.46251 1.46251 10.25582 -0.002567 -0.002567 -0.005355 -P 1.46251 10.25582 1.46251 -0.002567 -0.005355 -0.002567 -P 10.25582 1.46251 1.46251 -0.005355 -0.002567 -0.002567 -P 1.46558 7.30451 4.3943 -0.001021 0.007147 0.000227 -P 1.46558 4.3943 7.30451 -0.001021 0.000227 0.007147 -P 7.30451 1.46558 4.3943 0.007147 -0.001021 0.000227 -P 4.3943 1.46558 7.30451 0.000227 -0.001021 0.007147 -P 7.30451 4.3943 1.46558 0.007147 0.000227 -0.001021 -P 4.3943 7.30451 1.46558 0.000227 0.007147 -0.001021 -P 10.26018 4.39255 4.39255 -0.008319 0.003431 0.003431 -P 4.39255 10.26018 4.39255 0.003431 -0.008319 0.003431 -P 4.39255 4.39255 10.26018 0.003431 0.003431 -0.008319 -P 1.46811 1.46811 4.38656 0.000522 0.000522 0.00498 -P 1.46811 4.38656 1.46811 0.000522 0.00498 0.000522 -P 4.38656 1.46811 1.46811 0.00498 0.000522 0.000522 -P 4.386 4.386 4.386 0.002556 0.002556 0.002556 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82299683 stress="-2.12521 1.50206 1.50206 1.50206 -2.12521 1.50206 1.50206 1.50206 -2.12521" pbc="T T T" -In 0.06346 8.77625 8.77625 -0.014037 0.007219 0.007219 -In 8.77625 0.06346 8.77625 0.007219 -0.014037 0.007219 -In 8.77625 8.77625 0.06346 0.007219 0.007219 -0.014037 -In 8.78778 8.78778 5.87824 -0.006422 -0.006422 -0.018625 -In 8.78778 5.87824 8.78778 -0.006422 -0.018625 -0.006422 -In 5.87824 8.78778 8.78778 -0.018625 -0.006422 -0.006422 -In 0.17186 0.17186 0.17186 0.00414 0.00414 0.00414 -In 7.0e-5 7.0e-5 5.8341 -0.000617 -0.000617 -0.011905 -In 7.0e-5 5.8341 7.0e-5 -0.000617 -0.011905 -0.000617 -In 5.8341 7.0e-5 7.0e-5 -0.011905 -0.000617 -0.000617 -In -0.01884 5.77012 5.77012 -0.012709 0.010216 0.010216 -In 5.77012 -0.01884 5.77012 0.010216 -0.012709 0.010216 -In 5.77012 5.77012 -0.01884 0.010216 0.010216 -0.012709 -In 5.85404 5.85404 5.85404 0.001647 0.001647 0.001647 -In 2.94242 -0.01045 8.76401 0.000764 0.000354 0.008835 -In 2.94242 8.76401 -0.01045 0.000764 0.008835 0.000354 -In -0.01045 2.94242 8.76401 0.000354 0.000764 0.008835 -In -0.01045 8.76401 2.94242 0.000354 0.008835 0.000764 -In 8.76401 2.94242 -0.01045 0.008835 0.000764 0.000354 -In 8.76401 -0.01045 2.94242 0.008835 0.000354 0.000764 -In 2.91332 8.75253 5.84456 -0.000935 -0.017941 0.013325 -In 2.91332 5.84456 8.75253 -0.000935 0.013325 -0.017941 -In 8.75253 2.91332 5.84456 -0.017941 -0.000935 0.013325 -In 5.84456 2.91332 8.75253 0.013325 -0.000935 -0.017941 -In 8.75253 5.84456 2.91332 -0.017941 0.013325 -0.000935 -In 5.84456 8.75253 2.91332 0.013325 -0.017941 -0.000935 -In 2.91758 2.91758 -0.00526 0.014255 0.014255 0.013442 -In 2.91758 -0.00526 2.91758 0.014255 0.013442 0.014255 -In -0.00526 2.91758 2.91758 0.013442 0.014255 0.014255 -In 2.92693 2.92693 5.84694 -0.005984 -0.005984 -0.008884 -In 2.92693 5.84694 2.92693 -0.005984 -0.008884 -0.005984 -In 5.84694 2.92693 2.92693 -0.008884 -0.005984 -0.005984 -P 9.11602 9.11602 9.11602 0.046755 0.046755 0.046755 -P 10.42696 10.42696 10.42696 -0.031034 -0.031034 -0.031034 -P 10.3088 7.25555 7.25555 -0.017163 -0.008744 -0.008744 -P 7.25555 10.3088 7.25555 -0.008744 -0.017163 -0.008744 -P 7.25555 7.25555 10.3088 -0.008744 -0.008744 -0.017163 -P 1.46885 10.25534 7.29561 0.003015 0.006603 -0.005769 -P 1.46885 7.29561 10.25534 0.003015 -0.005769 0.006603 -P 10.25534 1.46885 7.29561 0.006603 0.003015 -0.005769 -P 10.25534 7.29561 1.46885 0.006603 -0.005769 0.003015 -P 7.29561 1.46885 10.25534 -0.005769 0.003015 0.006603 -P 7.29561 10.25534 1.46885 -0.005769 0.006603 0.003015 -P 10.2409 10.2409 4.39007 -0.005644 -0.005644 0.000858 -P 10.2409 4.39007 10.2409 -0.005644 0.000858 -0.005644 -P 4.39007 10.2409 10.2409 0.000858 -0.005644 -0.005644 -P 7.32145 7.32145 4.39538 -0.001554 -0.001554 0.002967 -P 7.32145 4.39538 7.32145 -0.001554 0.002967 -0.001554 -P 4.39538 7.32145 7.32145 0.002967 -0.001554 -0.001554 -P 1.48244 1.48244 10.20433 0.013518 0.013518 0.021824 -P 1.48244 10.20433 1.48244 0.013518 0.021824 0.013518 -P 10.20433 1.48244 1.48244 0.021824 0.013518 0.013518 -P 1.45433 7.28862 4.38256 0.001615 -0.003279 -0.014228 -P 1.45433 4.38256 7.28862 0.001615 -0.014228 -0.003279 -P 7.28862 1.45433 4.38256 -0.003279 0.001615 -0.014228 -P 4.38256 1.45433 7.28862 -0.014228 0.001615 -0.003279 -P 7.28862 4.38256 1.45433 -0.003279 -0.014228 0.001615 -P 4.38256 7.28862 1.45433 -0.014228 -0.003279 0.001615 -P 10.2029 4.33969 4.33969 -0.005236 0.007336 0.007336 -P 4.33969 10.2029 4.33969 0.007336 -0.005236 0.007336 -P 4.33969 4.33969 10.2029 0.007336 0.007336 -0.005236 -P 1.46404 1.46404 4.3794 0.004355 0.004355 -0.002561 -P 1.46404 4.3794 1.46404 0.004355 -0.002561 0.004355 -P 4.3794 1.46404 1.46404 -0.002561 0.004355 0.004355 -P 4.39182 4.39182 4.39182 -0.010065 -0.010065 -0.010065 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82412996 stress="-2.06577 1.61427 1.61427 1.61427 -2.06577 1.61427 1.61427 1.61427 -2.06577" pbc="T T T" -In 0.0626 8.77594 8.77594 -0.000288 0.000278 0.000278 -In 8.77594 0.0626 8.77594 0.000278 -0.000288 0.000278 -In 8.77594 8.77594 0.0626 0.000278 0.000278 -0.000288 -In 8.78443 8.78443 5.87196 -0.006925 -0.006925 0.010304 -In 8.78443 5.87196 8.78443 -0.006925 0.010304 -0.006925 -In 5.87196 8.78443 8.78443 0.010304 -0.006925 -0.006925 -In 0.17779 0.17779 0.17779 -0.011844 -0.011844 -0.011844 -In -0.00043 -0.00043 5.83164 0.004027 0.004027 0.002344 -In -0.00043 5.83164 -0.00043 0.004027 0.002344 0.004027 -In 5.83164 -0.00043 -0.00043 0.002344 0.004027 0.004027 -In -0.02058 5.77199 5.77199 -0.017719 0.002864 0.002864 -In 5.77199 -0.02058 5.77199 0.002864 -0.017719 0.002864 -In 5.77199 5.77199 -0.02058 0.002864 0.002864 -0.017719 -In 5.85353 5.85353 5.85353 0.003369 0.003369 0.003369 -In 2.94298 -0.0107 8.76471 -0.011414 0.000955 0.007869 -In 2.94298 8.76471 -0.0107 -0.011414 0.007869 0.000955 -In -0.0107 2.94298 8.76471 0.000955 -0.011414 0.007869 -In -0.0107 8.76471 2.94298 0.000955 0.007869 -0.011414 -In 8.76471 2.94298 -0.0107 0.007869 -0.011414 0.000955 -In 8.76471 -0.0107 2.94298 0.007869 0.000955 -0.011414 -In 2.90997 8.75226 5.84213 0.009972 -0.015617 0.022343 -In 2.90997 5.84213 8.75226 0.009972 0.022343 -0.015617 -In 8.75226 2.90997 5.84213 -0.015617 0.009972 0.022343 -In 5.84213 2.90997 8.75226 0.022343 0.009972 -0.015617 -In 8.75226 5.84213 2.90997 -0.015617 0.022343 0.009972 -In 5.84213 8.75226 2.90997 0.022343 -0.015617 0.009972 -In 2.92091 2.92091 -0.00245 0.011977 0.011977 0.011629 -In 2.92091 -0.00245 2.92091 0.011977 0.011629 0.011977 -In -0.00245 2.92091 2.92091 0.011629 0.011977 0.011977 -In 2.92821 2.92821 5.84957 -0.0055 -0.0055 -0.018509 -In 2.92821 5.84957 2.92821 -0.0055 -0.018509 -0.0055 -In 5.84957 2.92821 2.92821 -0.018509 -0.0055 -0.0055 -P 9.1244 9.1244 9.1244 -0.002358 -0.002358 -0.002358 -P 10.43023 10.43023 10.43023 0.027234 0.027234 0.027234 -P 10.30462 7.25523 7.25523 -0.015233 -0.004175 -0.004175 -P 7.25523 10.30462 7.25523 -0.004175 -0.015233 -0.004175 -P 7.25523 7.25523 10.30462 -0.004175 -0.004175 -0.015233 -P 1.46908 10.25581 7.29494 -0.008806 0.00662 0.000821 -P 1.46908 7.29494 10.25581 -0.008806 0.000821 0.00662 -P 10.25581 1.46908 7.29494 0.00662 -0.008806 0.000821 -P 10.25581 7.29494 1.46908 0.00662 0.000821 -0.008806 -P 7.29494 1.46908 10.25581 0.000821 -0.008806 0.00662 -P 7.29494 10.25581 1.46908 0.000821 0.00662 -0.008806 -P 10.23963 10.23963 4.39016 -0.00041 -0.00041 -0.004281 -P 10.23963 4.39016 10.23963 -0.00041 -0.004281 -0.00041 -P 4.39016 10.23963 10.23963 -0.004281 -0.00041 -0.00041 -P 7.31921 7.31921 4.39091 -0.004705 -0.004705 0.002089 -P 7.31921 4.39091 7.31921 -0.004705 0.002089 -0.004705 -P 4.39091 7.31921 7.31921 0.002089 -0.004705 -0.004705 -P 1.48669 1.48669 10.20503 0.000631 0.000631 0.030515 -P 1.48669 10.20503 1.48669 0.000631 0.030515 0.000631 -P 10.20503 1.48669 1.48669 0.030515 0.000631 0.000631 -P 1.45321 7.28814 4.38158 -0.008271 -0.00488 -0.006513 -P 1.45321 4.38158 7.28814 -0.008271 -0.006513 -0.00488 -P 7.28814 1.45321 4.38158 -0.00488 -0.008271 -0.006513 -P 4.38158 1.45321 7.28814 -0.006513 -0.008271 -0.00488 -P 7.28814 4.38158 1.45321 -0.00488 -0.006513 -0.008271 -P 4.38158 7.28814 1.45321 -0.006513 -0.00488 -0.008271 -P 10.20139 4.34016 4.34016 0.003364 0.013591 0.013591 -P 4.34016 10.20139 4.34016 0.013591 0.003364 0.013591 -P 4.34016 4.34016 10.20139 0.013591 0.013591 0.003364 -P 1.46636 1.46636 4.38199 -0.005622 -0.005622 -0.010109 -P 1.46636 4.38199 1.46636 -0.005622 -0.010109 -0.005622 -P 4.38199 1.46636 1.46636 -0.010109 -0.005622 -0.005622 -P 4.39157 4.39157 4.39157 -0.008724 -0.008724 -0.008724 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.82513715 stress="-2.05425 1.62274 1.62274 1.62274 -2.05425 1.62274 1.62274 1.62274 -2.05425" pbc="T T T" -In 0.06233 8.77587 8.77587 -0.004019 8.5e-5 8.5e-5 -In 8.77587 0.06233 8.77587 8.5e-5 -0.004019 8.5e-5 -In 8.77587 8.77587 0.06233 8.5e-5 8.5e-5 -0.004019 -In 8.78299 8.78299 5.87079 -0.001266 -0.001266 0.009239 -In 8.78299 5.87079 8.78299 -0.001266 0.009239 -0.001266 -In 5.87079 8.78299 8.78299 0.009239 -0.001266 -0.001266 -In 0.17875 0.17875 0.17875 -0.004347 -0.004347 -0.004347 -In -0.00031 -0.00031 5.83107 0.000942 0.000942 0.000276 -In -0.00031 5.83107 -0.00031 0.000942 0.000276 0.000942 -In 5.83107 -0.00031 -0.00031 0.000276 0.000942 0.000942 -In -0.02224 5.77272 5.77272 -0.007415 0.001969 0.001969 -In 5.77272 -0.02224 5.77272 0.001969 -0.007415 0.001969 -In 5.77272 5.77272 -0.02224 0.001969 0.001969 -0.007415 -In 5.8536 5.8536 5.8536 -0.004824 -0.004824 -0.004824 -In 2.94239 -0.01072 8.76542 -0.01343 0.005052 0.008799 -In 2.94239 8.76542 -0.01072 -0.01343 0.008799 0.005052 -In -0.01072 2.94239 8.76542 0.005052 -0.01343 0.008799 -In -0.01072 8.76542 2.94239 0.005052 0.008799 -0.01343 -In 8.76542 2.94239 -0.01072 0.008799 -0.01343 0.005052 -In 8.76542 -0.01072 2.94239 0.008799 0.005052 -0.01343 -In 2.90964 8.75116 5.84288 0.002848 -0.00536 0.008757 -In 2.90964 5.84288 8.75116 0.002848 0.008757 -0.00536 -In 8.75116 2.90964 5.84288 -0.00536 0.002848 0.008757 -In 5.84288 2.90964 8.75116 0.008757 0.002848 -0.00536 -In 8.75116 5.84288 2.90964 -0.00536 0.008757 0.002848 -In 5.84288 8.75116 2.90964 0.008757 -0.00536 0.002848 -In 2.92267 2.92267 -0.00086 0.010083 0.010083 0.00118 -In 2.92267 -0.00086 2.92267 0.010083 0.00118 0.010083 -In -0.00086 2.92267 2.92267 0.00118 0.010083 0.010083 -In 2.92823 2.92823 5.84913 -0.006384 -0.006384 -0.012518 -In 2.92823 5.84913 2.92823 -0.006384 -0.012518 -0.006384 -In 5.84913 2.92823 2.92823 -0.012518 -0.006384 -0.006384 -P 9.12671 9.12671 9.12671 0.00271 0.00271 0.00271 -P 10.43297 10.43297 10.43297 0.013304 0.013304 0.013304 -P 10.3024 7.25486 7.25486 -0.007427 0.000159 0.000159 -P 7.25486 10.3024 7.25486 0.000159 -0.007427 0.000159 -P 7.25486 7.25486 10.3024 0.000159 0.000159 -0.007427 -P 1.46857 10.25639 7.2948 -0.006563 -0.000336 0.003023 -P 1.46857 7.2948 10.25639 -0.006563 0.003023 -0.000336 -P 10.25639 1.46857 7.2948 -0.000336 -0.006563 0.003023 -P 10.25639 7.2948 1.46857 -0.000336 0.003023 -0.006563 -P 7.2948 1.46857 10.25639 0.003023 -0.006563 -0.000336 -P 7.2948 10.25639 1.46857 0.003023 -0.000336 -0.006563 -P 10.23923 10.23923 4.38991 -0.001426 -0.001426 -9.7e-5 -P 10.23923 4.38991 10.23923 -0.001426 -9.7e-5 -0.001426 -P 4.38991 10.23923 10.23923 -9.7e-5 -0.001426 -0.001426 -P 7.31825 7.31825 4.38974 -0.002834 -0.002834 0.010739 -P 7.31825 4.38974 7.31825 -0.002834 0.010739 -0.002834 -P 4.38974 7.31825 7.31825 0.010739 -0.002834 -0.002834 -P 1.48798 1.48798 10.20723 0.001889 0.001889 0.020304 -P 1.48798 10.20723 1.48798 0.001889 0.020304 0.001889 -P 10.20723 1.48798 1.48798 0.020304 0.001889 0.001889 -P 1.45234 7.28768 4.38086 -0.005886 -0.002048 0.000318 -P 1.45234 4.38086 7.28768 -0.005886 0.000318 -0.002048 -P 7.28768 1.45234 4.38086 -0.002048 -0.005886 0.000318 -P 4.38086 1.45234 7.28768 0.000318 -0.005886 -0.002048 -P 7.28768 4.38086 1.45234 -0.002048 0.000318 -0.005886 -P 4.38086 7.28768 1.45234 0.000318 -0.002048 -0.005886 -P 10.20117 4.34119 4.34119 -0.007085 0.00688 0.00688 -P 4.34119 10.20117 4.34119 0.00688 -0.007085 0.00688 -P 4.34119 4.34119 10.20117 0.00688 0.00688 -0.007085 -P 1.46667 1.46667 4.38209 -0.006518 -0.006518 -0.006075 -P 1.46667 4.38209 1.46667 -0.006518 -0.006075 -0.006518 -P 4.38209 1.46667 1.46667 -0.006075 -0.006518 -0.006518 -P 4.39092 4.39092 4.39092 -0.001447 -0.001447 -0.001447 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.6883861 stress="1.23667 -0.08706 -0.08706 -0.08706 1.23667 -0.08706 -0.08706 -0.08706 1.23667" pbc="T T T" -In 0.15434 8.78104 8.78104 0.008007 0.001627 0.001627 -In 8.78104 0.15434 8.78104 0.001627 0.008007 0.001627 -In 8.78104 8.78104 0.15434 0.001627 0.001627 0.008007 -In 8.78263 8.78263 5.70895 -0.010014 -0.010014 -0.019569 -In 8.78263 5.70895 8.78263 -0.010014 -0.019569 -0.010014 -In 5.70895 8.78263 8.78263 -0.019569 -0.010014 -0.010014 -In 11.69027 11.69027 11.69027 -0.005016 -0.005016 -0.005016 -In 0.01084 0.01084 5.85147 -0.009581 -0.009581 -0.007602 -In 0.01084 5.85147 0.01084 -0.009581 -0.007602 -0.009581 -In 5.85147 0.01084 0.01084 -0.007602 -0.009581 -0.009581 -In 11.69018 5.87455 5.87455 -0.008231 0.00198 0.00198 -In 5.87455 11.69018 5.87455 0.00198 -0.008231 0.00198 -In 5.87455 5.87455 11.69018 0.00198 0.00198 -0.008231 -In 5.84455 5.84455 5.84455 0.0125 0.0125 0.0125 -In 2.93155 0.03911 8.7823 0.00317 -0.001132 -0.005573 -In 2.93155 8.7823 0.03911 0.00317 -0.005573 -0.001132 -In 0.03911 2.93155 8.7823 -0.001132 0.00317 -0.005573 -In 0.03911 8.7823 2.93155 -0.001132 -0.005573 0.00317 -In 8.7823 2.93155 0.03911 -0.005573 0.00317 -0.001132 -In 8.7823 0.03911 2.93155 -0.005573 -0.001132 0.00317 -In 2.93051 8.7823 5.81728 -0.003914 -0.005819 -0.00011 -In 2.93051 5.81728 8.7823 -0.003914 -0.00011 -0.005819 -In 8.7823 2.93051 5.81728 -0.005819 -0.003914 -0.00011 -In 5.81728 2.93051 8.7823 -0.00011 -0.003914 -0.005819 -In 8.7823 5.81728 2.93051 -0.005819 -0.00011 -0.003914 -In 5.81728 8.7823 2.93051 -0.00011 -0.005819 -0.003914 -In 2.92658 2.92658 0.00384 0.003548 0.003548 -0.002823 -In 2.92658 0.00384 2.92658 0.003548 -0.002823 0.003548 -In 0.00384 2.92658 2.92658 -0.002823 0.003548 0.003548 -In 2.92731 2.92731 5.85026 0.002573 0.002573 0.006535 -In 2.92731 5.85026 2.92731 0.002573 0.006535 0.002573 -In 5.85026 2.92731 2.92731 0.006535 0.002573 0.002573 -P 8.7879 8.7879 8.7879 0.02737 0.02737 0.02737 -P 10.16021 10.16021 10.16021 -0.011795 -0.011795 -0.011795 -P 10.16645 7.40069 7.40069 -0.015134 0.008779 0.008779 -P 7.40069 10.16645 7.40069 0.008779 -0.015134 0.008779 -P 7.40069 7.40069 10.16645 0.008779 0.008779 -0.015134 -P 1.50928 10.27452 7.2898 0.011368 0.012459 -0.007041 -P 1.50928 7.2898 10.27452 0.011368 -0.007041 0.012459 -P 10.27452 1.50928 7.2898 0.012459 0.011368 -0.007041 -P 10.27452 7.2898 1.50928 0.012459 -0.007041 0.011368 -P 7.2898 1.50928 10.27452 -0.007041 0.011368 0.012459 -P 7.2898 10.27452 1.50928 -0.007041 0.012459 0.011368 -P 10.27536 10.27536 4.35351 0.01147 0.01147 -0.008474 -P 10.27536 4.35351 10.27536 0.01147 -0.008474 0.01147 -P 4.35351 10.27536 10.27536 -0.008474 0.01147 0.01147 -P 7.28886 7.28886 4.3509 0.001879 0.001879 0.000232 -P 7.28886 4.3509 7.28886 0.001879 0.000232 0.001879 -P 4.3509 7.28886 7.28886 0.000232 0.001879 0.001879 -P 1.46168 1.46168 10.25624 -0.001782 -0.001782 0.003762 -P 1.46168 10.25624 1.46168 -0.001782 0.003762 -0.001782 -P 10.25624 1.46168 1.46168 0.003762 -0.001782 -0.001782 -P 1.46506 7.30402 4.39441 -0.006298 0.010066 -0.002984 -P 1.46506 4.39441 7.30402 -0.006298 -0.002984 0.010066 -P 7.30402 1.46506 4.39441 0.010066 -0.006298 -0.002984 -P 4.39441 1.46506 7.30402 -0.002984 -0.006298 0.010066 -P 7.30402 4.39441 1.46506 0.010066 -0.002984 -0.006298 -P 4.39441 7.30402 1.46506 -0.002984 0.010066 -0.006298 -P 10.25998 4.39319 4.39319 0.005231 -0.00144 -0.00144 -P 4.39319 10.25998 4.39319 -0.00144 0.005231 -0.00144 -P 4.39319 4.39319 10.25998 -0.00144 -0.00144 0.005231 -P 1.46832 1.46832 4.38704 -0.006698 -0.006698 -0.0004 -P 1.46832 4.38704 1.46832 -0.006698 -0.0004 -0.006698 -P 4.38704 1.46832 1.46832 -0.0004 -0.006698 -0.006698 -P 4.38584 4.38584 4.38584 0.002338 0.002338 0.002338 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68925948 stress="1.24448 -0.02727 -0.02727 -0.02727 1.24448 -0.02727 -0.02727 -0.02727 1.24448" pbc="T T T" -In 0.15489 8.78132 8.78132 0.017218 -0.003494 -0.003494 -In 8.78132 0.15489 8.78132 -0.003494 0.017218 -0.003494 -In 8.78132 8.78132 0.15489 -0.003494 -0.003494 0.017218 -In 8.78237 8.78237 5.70756 -0.001913 -0.001913 -0.010907 -In 8.78237 5.70756 8.78237 -0.001913 -0.010907 -0.001913 -In 5.70756 8.78237 8.78237 -0.010907 -0.001913 -0.001913 -In 11.68872 11.68872 11.68872 0.005273 0.005273 0.005273 -In 0.00996 0.00996 5.85071 -0.002453 -0.002453 -3.3e-5 -In 0.00996 5.85071 0.00996 -0.002453 -3.3e-5 -0.002453 -In 5.85071 0.00996 0.00996 -3.3e-5 -0.002453 -0.002453 -In 11.68835 5.87583 5.87583 -0.002296 -0.000833 -0.000833 -In 5.87583 11.68835 5.87583 -0.000833 -0.002296 -0.000833 -In 5.87583 5.87583 11.68835 -0.000833 -0.000833 -0.002296 -In 5.84548 5.84548 5.84548 0.007351 0.007351 0.007351 -In 2.93157 0.03899 8.78233 -0.000949 0.002787 -0.002331 -In 2.93157 8.78233 0.03899 -0.000949 -0.002331 0.002787 -In 0.03899 2.93157 8.78233 0.002787 -0.000949 -0.002331 -In 0.03899 8.78233 2.93157 0.002787 -0.002331 -0.000949 -In 8.78233 2.93157 0.03899 -0.002331 -0.000949 0.002787 -In 8.78233 0.03899 2.93157 -0.002331 0.002787 -0.000949 -In 2.92979 8.78234 5.81704 0.001083 -0.004244 -0.001727 -In 2.92979 5.81704 8.78234 0.001083 -0.001727 -0.004244 -In 8.78234 2.92979 5.81704 -0.004244 0.001083 -0.001727 -In 5.81704 2.92979 8.78234 -0.001727 0.001083 -0.004244 -In 8.78234 5.81704 2.92979 -0.004244 -0.001727 0.001083 -In 5.81704 8.78234 2.92979 -0.001727 -0.004244 0.001083 -In 2.92678 2.92678 0.00397 0.001709 0.001709 -0.00217 -In 2.92678 0.00397 2.92678 0.001709 -0.00217 0.001709 -In 0.00397 2.92678 2.92678 -0.00217 0.001709 0.001709 -In 2.92735 2.92735 5.85035 0.000739 0.000739 0.008544 -In 2.92735 5.85035 2.92735 0.000739 0.008544 0.000739 -In 5.85035 2.92735 2.92735 0.008544 0.000739 0.000739 -P 8.79078 8.79078 8.79078 0.0282 0.0282 0.0282 -P 10.15869 10.15869 10.15869 -0.010495 -0.010495 -0.010495 -P 10.16526 7.40197 7.40197 -0.013954 0.007796 0.007796 -P 7.40197 10.16526 7.40197 0.007796 -0.013954 0.007796 -P 7.40197 7.40197 10.16526 0.007796 0.007796 -0.013954 -P 1.50958 10.27517 7.28969 0.006609 0.008303 -0.006977 -P 1.50958 7.28969 10.27517 0.006609 -0.006977 0.008303 -P 10.27517 1.50958 7.28969 0.008303 0.006609 -0.006977 -P 10.27517 7.28969 1.50958 0.008303 -0.006977 0.006609 -P 7.28969 1.50958 10.27517 -0.006977 0.006609 0.008303 -P 7.28969 10.27517 1.50958 -0.006977 0.008303 0.006609 -P 10.27603 10.27603 4.35277 0.000409 0.000409 -0.006573 -P 10.27603 4.35277 10.27603 0.000409 -0.006573 0.000409 -P 4.35277 10.27603 10.27603 -0.006573 0.000409 0.000409 -P 7.28929 7.28929 4.35055 -0.004409 -0.004409 -0.006574 -P 7.28929 4.35055 7.28929 -0.004409 -0.006574 -0.004409 -P 4.35055 7.28929 7.28929 -0.006574 -0.004409 -0.004409 -P 1.46123 1.46123 10.25669 -0.002854 -0.002854 -0.00017 -P 1.46123 10.25669 1.46123 -0.002854 -0.00017 -0.002854 -P 10.25669 1.46123 1.46123 -0.00017 -0.002854 -0.002854 -P 1.46437 7.30463 4.39422 -0.004491 0.00055 0.001599 -P 1.46437 4.39422 7.30463 -0.004491 0.001599 0.00055 -P 7.30463 1.46437 4.39422 0.00055 -0.004491 0.001599 -P 4.39422 1.46437 7.30463 0.001599 -0.004491 0.00055 -P 7.30463 4.39422 1.46437 0.00055 0.001599 -0.004491 -P 4.39422 7.30463 1.46437 0.001599 0.00055 -0.004491 -P 10.26031 4.39332 4.39332 0.000583 -0.002183 -0.002183 -P 4.39332 10.26031 4.39332 -0.002183 0.000583 -0.002183 -P 4.39332 4.39332 10.26031 -0.002183 -0.002183 0.000583 -P 1.46788 1.46788 4.38719 -0.00333 -0.00333 0.0005 -P 1.46788 4.38719 1.46788 -0.00333 0.0005 -0.00333 -P 4.38719 1.46788 1.46788 0.0005 -0.00333 -0.00333 -P 4.38597 4.38597 4.38597 0.006714 0.006714 0.006714 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-311.68989469 stress="1.25671 0.04846 0.04846 0.04846 1.25671 0.04846 0.04846 0.04846 1.25671" pbc="T T T" -In 0.15559 8.78167 8.78167 0.029145 -0.009982 -0.009982 -In 8.78167 0.15559 8.78167 -0.009982 0.029145 -0.009982 -In 8.78167 8.78167 0.15559 -0.009982 -0.009982 0.029145 -In 8.78204 8.78204 5.70579 0.008251 0.008251 8.8e-5 -In 8.78204 5.70579 8.78204 0.008251 8.8e-5 0.008251 -In 5.70579 8.78204 8.78204 8.8e-5 0.008251 0.008251 -In 11.68674 11.68674 11.68674 0.018132 0.018132 0.018132 -In 0.00883 0.00883 5.84975 0.006576 0.006576 0.009602 -In 0.00883 5.84975 0.00883 0.006576 0.009602 0.006576 -In 5.84975 0.00883 0.00883 0.009602 0.006576 0.006576 -In 11.68602 5.87746 5.87746 0.004903 -0.004138 -0.004138 -In 5.87746 11.68602 5.87746 -0.004138 0.004903 -0.004138 -In 5.87746 5.87746 11.68602 -0.004138 -0.004138 0.004903 -In 5.84667 5.84667 5.84667 0.001254 0.001254 0.001254 -In 2.93159 0.03884 8.78238 -0.006167 0.007805 0.001794 -In 2.93159 8.78238 0.03884 -0.006167 0.001794 0.007805 -In 0.03884 2.93159 8.78238 0.007805 -0.006167 0.001794 -In 0.03884 8.78238 2.93159 0.007805 0.001794 -0.006167 -In 8.78238 2.93159 0.03884 0.001794 -0.006167 0.007805 -In 8.78238 0.03884 2.93159 0.001794 0.007805 -0.006167 -In 2.92886 8.78239 5.81672 0.007245 -0.002194 -0.003828 -In 2.92886 5.81672 8.78239 0.007245 -0.003828 -0.002194 -In 8.78239 2.92886 5.81672 -0.002194 0.007245 -0.003828 -In 5.81672 2.92886 8.78239 -0.003828 0.007245 -0.002194 -In 8.78239 5.81672 2.92886 -0.002194 -0.003828 0.007245 -In 5.81672 8.78239 2.92886 -0.003828 -0.002194 0.007245 -In 2.92704 2.92704 0.00412 -0.000456 -0.000456 -0.001236 -In 2.92704 0.00412 2.92704 -0.000456 -0.001236 -0.000456 -In 0.00412 2.92704 2.92704 -0.001236 -0.000456 -0.000456 -In 2.92741 2.92741 5.85047 -0.001623 -0.001623 0.011051 -In 2.92741 5.85047 2.92741 -0.001623 0.011051 -0.001623 -In 5.85047 2.92741 2.92741 0.011051 -0.001623 -0.001623 -P 8.79447 8.79447 8.79447 0.027651 0.027651 0.027651 -P 10.15674 10.15674 10.15674 -0.007723 -0.007723 -0.007723 -P 10.16374 7.4036 7.4036 -0.012091 0.00651 0.00651 -P 7.4036 10.16374 7.4036 0.00651 -0.012091 0.00651 -P 7.4036 7.4036 10.16374 0.00651 0.00651 -0.012091 -P 1.50996 10.27601 7.28954 0.000568 0.003002 -0.006902 -P 1.50996 7.28954 10.27601 0.000568 -0.006902 0.003002 -P 10.27601 1.50996 7.28954 0.003002 0.000568 -0.006902 -P 10.27601 7.28954 1.50996 0.003002 -0.006902 0.000568 -P 7.28954 1.50996 10.27601 -0.006902 0.000568 0.003002 -P 7.28954 10.27601 1.50996 -0.006902 0.003002 0.000568 -P 10.27689 10.27689 4.35182 -0.013748 -0.013748 -0.004223 -P 10.27689 4.35182 10.27689 -0.013748 -0.004223 -0.013748 -P 4.35182 10.27689 10.27689 -0.004223 -0.013748 -0.013748 -P 7.28984 7.28984 4.3501 -0.012426 -0.012426 -0.015213 -P 7.28984 4.3501 7.28984 -0.012426 -0.015213 -0.012426 -P 4.3501 7.28984 7.28984 -0.015213 -0.012426 -0.012426 -P 1.46066 1.46066 10.25727 -0.004252 -0.004252 -0.005221 -P 1.46066 10.25727 1.46066 -0.004252 -0.005221 -0.004252 -P 10.25727 1.46066 1.46066 -0.005221 -0.004252 -0.004252 -P 1.46349 7.30541 4.39397 -0.002153 -0.011532 0.007479 -P 1.46349 4.39397 7.30541 -0.002153 0.007479 -0.011532 -P 7.30541 1.46349 4.39397 -0.011532 -0.002153 0.007479 -P 4.39397 1.46349 7.30541 0.007479 -0.002153 -0.011532 -P 7.30541 4.39397 1.46349 -0.011532 0.007479 -0.002153 -P 4.39397 7.30541 1.46349 0.007479 -0.011532 -0.002153 -P 10.26074 4.39348 4.39348 -0.005336 -0.003114 -0.003114 -P 4.39348 10.26074 4.39348 -0.003114 -0.005336 -0.003114 -P 4.39348 4.39348 10.26074 -0.003114 -0.003114 -0.005336 -P 1.46731 1.46731 4.38738 0.000963 0.000963 0.001609 -P 1.46731 4.38738 1.46731 0.000963 0.001609 0.000963 -P 4.38738 1.46731 1.46731 0.001609 0.000963 0.000963 -P 4.38612 4.38612 4.38612 0.012247 0.012247 0.012247 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.38506688 stress="-0.40204 3.95173 0.5152 3.95173 -0.49509 0.37309 0.5152 0.37309 5.98329" pbc="T T T" -In 8.82395 8.73732 7.9769 -0.050635 0.049883 -0.149027 -In 11.67819 11.6725 8.78279 -0.001575 0.028632 -0.0107 -In 0.11909 8.81762 0.15849 -0.007181 -0.014072 0.006732 -In 8.76301 0.05079 0.098 0.012713 0.062346 0.043877 -In 0.1244 8.8176 5.66842 -0.01471 0.007908 0.065865 -In 11.55472 6.00655 8.86066 0.058441 -0.065937 -0.050287 -In 8.80096 0.08101 5.74672 -0.020207 -0.003011 0.063974 -In 8.74365 5.73467 0.15849 0.04316 0.050179 -0.031935 -In 5.85893 11.70235 8.82927 -0.014632 0.009294 -0.014149 -In 5.80297 8.79827 0.098 -0.045049 -0.00122 0.033652 -In 8.74367 5.72936 5.66842 -0.008724 0.027489 0.096594 -In 5.77275 8.76032 5.74672 0.022172 0.010628 0.101304 -In 5.88878 5.88309 8.78279 -0.030598 0.0078 -0.011664 -In 2.9247 8.7837 8.7797 0.024949 -0.009145 -0.015069 -In 8.77976 2.92621 8.7814 -0.00201 0.003819 -0.026309 -In 8.79348 8.76779 2.95319 0.006117 0.004444 -0.345756 -In 2.93679 0.01917 0.00264 -0.057177 -0.009267 -0.001057 -In 0.00224 2.92618 11.70712 -0.017139 0.054069 -0.020442 -In 0.00691 0.02807 2.96586 0.066119 0.118089 -0.405638 -In 2.92294 0.00713 5.85981 -0.041927 0.063482 0.083193 -In 0.00249 2.92996 5.86207 0.1925 0.112059 0.249857 -In 2.91528 5.8573 11.70319 0.009109 -0.035292 0.002111 -In 0.00434 5.84942 2.96678 0.015121 0.017052 -0.368247 -In 5.84375 2.93186 0.00401 -0.087106 -0.0994 -0.038361 -In 5.84365 0.01011 2.95203 0.015457 0.031388 -0.273773 -In 2.89915 5.84054 5.88835 0.038187 -0.102587 0.035348 -In 5.84812 2.93332 5.86548 -0.05833 -0.011726 0.011233 -In 5.82569 5.84685 2.96586 -0.138628 -0.046808 -0.375832 -In 2.91881 2.92678 8.79249 -0.162568 0.210735 -0.18958 -In 2.98129 8.77506 2.98237 -0.178949 0.01601 -0.649119 -In 8.77614 2.95405 2.94987 0.014104 -0.648298 -0.332794 -In 2.93161 2.94047 2.92437 -0.081877 -0.054477 -0.057859 -P 9.31979 8.24148 10.27034 0.045989 -0.043059 0.084948 -P 10.2943 10.30182 10.46014 -0.067281 -0.091232 0.008495 -P 10.39262 7.16865 6.90898 -0.022805 0.020774 0.043983 -P 7.20401 10.35727 7.11443 0.049107 -0.0522 0.034579 -P 7.25946 7.26697 10.46014 0.08561 0.058343 0.01333 -P 1.45128 10.23052 7.29917 0.019797 -0.004836 -0.006351 -P 1.45487 7.36335 10.27353 0.000776 0.001892 -0.006404 -P 10.23571 1.45664 7.31138 -0.008533 -0.000806 -0.011472 -P 10.25702 7.30425 1.50556 -0.014696 -0.001482 -0.021405 -P 7.32884 1.46468 10.26477 -0.006138 0.015547 -0.008506 -P 7.31358 10.2477 1.51552 -0.004732 -0.005579 -0.024954 -P 10.25075 10.26758 4.33014 -0.060288 -0.065034 0.354707 -P 10.19792 4.39889 10.27353 0.037637 -0.039524 0.033913 -P 4.38908 10.23243 10.26477 -0.000303 -0.002807 -0.023381 -P 7.2937 7.31053 4.33014 0.064416 0.054321 0.342159 -P 7.33075 4.40248 7.29917 0.031001 -0.012282 0.01973 -P 4.39712 7.32556 7.31138 -0.025512 -0.002739 -0.01776 -P 1.44917 1.45011 10.23735 -0.01676 -0.044508 0.005989 -P 1.55566 10.29949 1.5724 -0.044459 -0.008502 -0.077358 -P 10.25661 1.50488 1.5121 -0.017827 -0.04871 -0.098312 -P 1.55111 7.28906 4.29644 -0.149703 -0.163443 0.526126 -P 1.37902 4.47474 7.39161 0.081995 -0.287789 -0.006528 -P 7.2944 1.513 4.34013 -0.027582 -0.085699 0.325665 -P 4.4037 1.45006 7.33273 -0.053661 0.042634 -0.008812 -P 7.26178 4.2981 1.5724 -0.227739 0.363992 -0.288304 -P 4.34888 7.30466 1.5121 0.175618 -0.119962 -0.217826 -P 10.27222 4.30265 4.29644 0.242803 0.287022 0.577811 -P 4.34076 10.26688 4.34013 0.347595 0.262502 0.546621 -P 4.40365 4.40459 10.23735 9.7e-5 0.037837 0.012999 -P 1.46368 1.47077 4.39205 0.168703 0.185434 0.212519 -P 1.45615 4.39761 1.46996 0.0262 -0.031228 -0.076827 -P 4.38733 1.46643 1.47095 0.049792 0.043843 -0.032186 -P 4.38299 4.39008 4.39205 -0.178239 -0.046785 0.356674 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59001574 stress="-0.78296 1.06741 -0.06507 1.06741 -0.79093 0.08682 -0.06507 0.08682 5.61933" pbc="T T T" -In 8.82616 8.73791 7.97039 -0.000775 -0.000646 0.002576 -In 11.66924 11.66999 8.79007 -0.00495 -0.008937 -0.010019 -In 0.11258 8.80858 0.1394 -0.006053 -0.000903 0.007886 -In 8.7533 0.05302 0.08194 -0.010068 0.000991 -0.001071 -In 0.12027 8.82205 5.69512 0.005885 0.003408 0.001486 -In 11.57829 5.98216 8.85063 -3.3e-5 -0.002624 -0.006935 -In 8.80339 0.07257 5.77477 -0.001048 -0.00554 0.005805 -In 8.75514 5.74567 0.13635 -0.001777 0.002135 0.006022 -In 5.84814 0.00596 8.82846 -0.009566 0.011321 0.00257 -In 5.80249 8.80869 0.08072 -0.001123 0.006827 -0.002312 -In 8.73981 5.73397 5.69764 -0.002664 -0.002799 -0.004891 -In 5.78258 8.75731 5.77893 0.009259 2.8e-5 0.000481 -In 5.88982 5.8918 8.78935 0.010052 0.007652 -0.006133 -In 2.92816 8.78129 8.77909 -0.001977 0.00532 -0.009219 -In 8.7812 2.92565 8.77874 -0.002933 0.00232 -0.007248 -In 8.79169 8.77086 2.92303 -0.000263 -0.003481 0.003227 -In 2.93002 0.02529 -0.01201 -0.002997 0.000314 0.011856 -In 0.00951 2.93544 11.68336 -0.002691 0.004834 0.003469 -In 0.0184 0.04926 2.93958 0.000575 0.003488 -0.002866 -In 2.92083 0.02016 5.88301 -0.004589 -0.00599 0.003826 -In 0.02613 2.9458 5.90731 -0.010243 -0.00058 0.000945 -In 2.91447 5.84568 11.68133 0.003325 0.002138 0.007721 -In 0.0141 5.84369 2.93646 0.004074 -0.005023 0.009013 -In 5.8274 2.92561 -0.01609 0.001557 0.004298 0.014543 -In 5.84263 0.01627 2.92889 -0.004971 0.005302 0.010263 -In 2.90188 5.82503 5.91316 0.007284 0.011933 -0.002229 -In 5.83523 2.93339 5.88385 0.005101 0.003102 0.001393 -In 5.80281 5.83784 2.94239 0.000755 -0.001129 -0.004459 -In 2.89997 2.95117 8.78477 0.004384 0.00016 0.002471 -In 2.97239 8.78005 2.93337 0.00623 0.002482 -0.006498 -In 8.78181 2.89306 2.92748 -0.003169 -0.010641 -0.003638 -In 2.92286 2.93559 2.9279 -0.001414 -0.002373 0.003833 -P 9.3378 8.22688 10.26724 0.016274 -0.014301 0.003464 -P 10.27207 10.28619 10.45249 -0.011059 -0.00959 0.001447 -P 10.39627 7.16628 6.93239 0.010043 -0.011122 -0.025135 -P 7.20655 10.35664 7.14318 0.010373 -0.011583 0.009059 -P 7.27612 7.29189 10.4477 0.013467 0.013514 0.004622 -P 1.4539 10.23577 7.31415 -0.004792 -0.001779 -0.005571 -P 1.45567 7.35791 10.2639 0.006632 0.001446 0.002109 -P 10.24074 1.45902 7.32074 -0.001914 -0.003319 -0.00171 -P 10.25981 7.30388 1.49296 0.005422 -0.008871 0.005619 -P 7.32483 1.46885 10.25592 -0.008534 0.014851 0.007292 -P 7.31008 10.2521 1.49945 -0.00517 0.00361 0.002636 -P 10.25153 10.26904 4.35498 0.006202 0.002045 0.000864 -P 10.20553 4.39574 10.26533 -0.005455 0.000444 0.002938 -P 4.3851 10.23767 10.25631 -0.01217 0.004223 0.00767 -P 7.2939 7.31108 4.35661 -0.006228 -0.007442 -0.001764 -P 7.32602 4.40009 7.31541 0.003509 0.005611 -0.00532 -P 4.39254 7.31965 7.32113 0.003757 0.004914 -0.000565 -P 1.44751 1.45027 10.22515 -0.011503 -0.00795 0.008549 -P 1.54163 10.30374 1.54171 -0.002452 0.001439 -0.00655 -P 10.26724 1.49371 1.46924 0.002733 -0.002865 -0.01289 -P 1.54717 7.27958 4.34554 -0.005025 0.006931 -0.005589 -P 1.39485 4.45206 7.40775 0.011002 -0.000157 -0.016791 -P 7.28546 1.496 4.38304 0.001382 -0.005369 0.005494 -P 4.38737 1.46715 7.35191 -0.004864 0.003202 -0.01008 -P 7.2537 4.3194 1.53608 0.009402 -0.007151 0.003456 -P 4.36093 7.29336 1.46656 0.003094 0.001133 -0.00746 -P 10.28372 4.31169 4.34444 -0.009602 -0.002264 -0.004947 -P 4.36618 10.28105 4.38654 -0.005625 -0.010557 -0.000413 -P 4.39976 4.4074 10.22302 0.009294 0.007136 0.009335 -P 1.47356 1.49279 4.42224 -0.008086 -0.00431 0.008592 -P 1.46709 4.38686 1.44969 -0.002478 0.004069 -0.000754 -P 4.38217 1.47409 1.46134 -0.000376 -0.00017 -0.003861 -P 4.36066 4.38313 4.42796 0.007572 0.006848 -0.005615 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59031972 stress="-0.79345 1.02047 -0.04449 1.02047 -0.80062 0.07676 -0.04449 0.07676 5.57217" pbc="T T T" -In 8.82633 8.73777 7.96972 0.011492 -0.012946 0.022365 -In 11.66849 11.66946 8.79058 -0.002709 -0.01007 -0.014467 -In 0.11289 8.80853 0.13849 -0.012323 -0.002597 0.015263 -In 8.75286 0.05346 0.08108 -0.013894 -0.003954 0.00091 -In 0.12065 8.82224 5.69531 0.005467 0.002997 0.002846 -In 11.57872 5.98219 8.84994 0.002276 -0.010307 -0.000303 -In 8.80364 0.07224 5.7756 -0.001918 -0.007371 0.003437 -In 8.75465 5.74533 0.13595 0.002247 0.006001 0.009776 -In 5.84691 0.00723 8.8283 -0.004864 0.007091 0.009602 -In 5.80205 8.80895 0.07997 0.003325 0.010745 -0.001265 -In 8.73944 5.73341 5.69781 0.00202 0.000321 -0.007262 -In 5.78271 8.75712 5.77951 0.012856 0.002905 -0.002775 -In 5.89075 5.89269 8.78972 0.007193 0.005147 -0.007786 -In 2.92811 8.78122 8.77866 -0.002789 0.008548 -0.006448 -In 8.78093 2.92568 8.77794 -0.000751 0.002702 3.5e-5 -In 8.7916 8.77094 2.92281 0.000562 -0.005365 0.008379 -In 2.92896 0.02545 -0.01217 0.005674 0.002581 0.014672 -In 0.00954 2.9355 11.68248 -5.3e-5 0.008113 0.007107 -In 0.01871 0.04964 2.93845 -0.000497 0.004954 0.008254 -In 2.92138 0.01971 5.88371 -0.010863 -0.003839 -0.000891 -In 0.0252 2.94695 5.90819 -0.00834 -0.011024 -0.007696 -In 2.91492 5.84588 11.68073 -0.001391 -0.001781 0.011341 -In 0.01456 5.84318 2.93746 0.002914 -0.005918 0.007096 -In 5.82752 2.92648 -0.01571 -0.000886 -0.000201 0.015333 -In 5.84198 0.01651 2.9296 -0.004371 0.004433 0.008905 -In 2.90195 5.82647 5.91283 0.009162 0.004073 0.001408 -In 5.83554 2.93314 5.88469 0.001703 0.007841 -0.003186 -In 5.8028 5.8374 2.94063 8.5e-5 -0.000671 0.009004 -In 2.89965 2.95157 8.78511 0.009431 -0.006871 0.010469 -In 2.97221 8.78017 2.93307 0.010404 0.002077 -0.011967 -In 8.78213 2.8922 2.92766 -0.006782 -0.015059 -0.011257 -In 2.9224 2.93513 2.92829 0.001724 0.000936 0.002889 -P 9.33956 8.22525 10.2683 0.009937 -0.006214 -0.017315 -P 10.27117 10.28589 10.45132 -0.012699 -0.013394 0.008864 -P 10.39725 7.16539 6.93254 0.002062 -0.005704 -0.032608 -P 7.20667 10.35647 7.1448 0.005668 -0.007449 0.002341 -P 7.27694 7.293 10.44657 0.013851 0.014523 0.011733 -P 1.45376 10.23626 7.31449 -0.005143 -0.005584 -0.005569 -P 1.45585 7.35783 10.2636 0.007447 0.000481 -0.000264 -P 10.24096 1.45862 7.32147 -0.003708 0.000158 -0.005652 -P 10.26034 7.30284 1.49437 0.003399 -0.002033 -0.006193 -P 7.32398 1.47 10.25602 -0.005568 0.010338 0.003227 -P 7.30968 10.25236 1.50002 -0.004745 0.004217 -0.00391 -P 10.25207 10.26891 4.35537 0.003534 0.005934 -0.004817 -P 10.20547 4.39579 10.26526 -0.005693 0.001225 -0.003513 -P 4.38419 10.23835 10.25617 -0.009192 0.001889 0.006841 -P 7.2937 7.31045 4.35689 -0.007493 -0.004327 -0.006876 -P 7.32605 4.40058 7.31582 0.001265 0.002787 -0.006722 -P 4.39309 7.3201 7.32175 0.000162 0.000676 -0.002374 -P 1.44669 1.44902 10.22503 -0.007135 0.003862 0.005347 -P 1.54168 10.3041 1.54124 -0.004438 -0.005217 -0.005511 -P 10.26747 1.49362 1.46794 -6.6e-5 -0.002029 -0.007795 -P 1.54731 7.28016 4.34504 -0.006869 0.004979 -0.001053 -P 1.39563 4.45079 7.40772 0.008724 0.018621 -0.019208 -P 7.2856 1.49587 4.38356 0.001352 -0.007605 0.007111 -P 4.38681 1.46708 7.35197 -0.004056 0.009459 -0.010092 -P 7.2539 4.31891 1.53607 0.01439 -0.007135 0.004878 -P 4.36116 7.29314 1.46578 -6.7e-5 0.007225 -0.004834 -P 10.28283 4.31105 4.34355 -0.00341 0.002591 0.006008 -P 4.36565 10.28059 4.38694 -0.000671 -0.010652 -0.000534 -P 4.40084 4.40786 10.22322 0.002456 0.005985 0.003563 -P 1.47382 1.49293 4.42323 -0.016394 -0.006918 0.007447 -P 1.46683 4.38721 1.44986 0.00214 -5.0e-6 -0.005719 -P 4.38236 1.47423 1.461 -0.005426 -0.000722 -0.002663 -P 4.36066 4.3833 4.42822 0.010282 0.006547 -0.007925 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59120638 stress="-0.78406 1.0832 -0.04195 1.0832 -0.79296 0.08879 -0.04195 0.08879 5.60602" pbc="T T T" -In 8.82738 8.73663 7.97102 0.01152 -0.013657 -0.003657 -In 11.6677 11.66824 8.78979 -0.003332 -0.005425 -0.004871 -In 0.11212 8.80829 0.13905 -0.006236 -0.006721 0.008486 -In 8.7514 0.05347 0.08051 -0.011939 -0.002666 -0.000487 -In 0.12138 8.82262 5.69567 -0.001529 0.003532 -0.004838 -In 11.57922 5.98138 8.8494 0.005011 -0.006714 -0.004567 -In 8.80367 0.07139 5.77651 -0.001205 -0.010049 0.000928 -In 8.75446 5.74556 0.13645 0.005002 0.003873 0.007592 -In 5.84559 0.00875 8.82895 -0.002039 0.001177 0.005739 -In 5.80199 8.81003 0.07931 0.002597 0.01081 -0.000125 -In 8.73933 5.73301 5.69734 -0.002424 0.00354 -0.009474 -In 5.78385 8.75722 5.77973 0.009946 0.002012 -0.001156 -In 5.89203 5.89377 8.78937 0.003906 0.004277 -0.000527 -In 2.92784 8.78186 8.77781 -0.001149 0.004687 0.000161 -In 8.78067 2.92591 8.77734 -0.000202 0.001368 0.003808 -In 8.79157 8.77056 2.92332 0.001103 -0.002904 0.004593 -In 2.92862 0.02577 -0.0111 0.000676 0.003502 0.006469 -In 0.00956 2.9362 11.68239 -0.001926 0.008108 0.003123 -In 0.0189 0.05032 2.93827 -0.001849 0.001357 0.004577 -In 2.92091 0.01906 5.88416 -0.007837 -0.001721 -0.00605 -In 0.02384 2.94692 5.90822 -0.00162 -0.004886 -0.004069 -In 2.91514 5.84589 11.68119 -0.002034 -0.000448 0.004923 -In 0.01515 5.84231 2.93878 8.5e-5 -0.004602 0.00196 -In 5.82755 2.92712 -0.01418 -0.003545 0.002799 0.008688 -In 5.84115 0.01705 2.93085 -0.004075 0.000483 0.004448 -In 2.90275 5.82787 5.91269 0.008601 0.001855 -0.006195 -In 5.83591 2.93358 5.88506 -0.000381 0.008092 -0.00811 -In 5.80281 5.83702 2.94004 0.001093 0.000956 0.002418 -In 2.90017 2.95132 8.78621 0.001377 -0.000842 0.008098 -In 2.97292 8.78042 2.93187 0.001928 -0.001418 -0.009521 -In 8.78181 2.89033 2.92689 0.001138 -0.014261 -0.003462 -In 2.9222 2.93486 2.92881 -0.001053 0.000931 0.005014 -P 9.34169 8.22352 10.26769 0.012203 -0.009184 -0.004769 -P 10.26948 10.28458 10.45115 -0.007911 -0.007532 0.00943 -P 10.39815 7.16427 6.93001 -0.002282 0.000731 -0.01418 -P 7.20721 10.35575 7.1462 0.003958 -0.0046 0.008287 -P 7.27867 7.295 10.44668 0.008182 0.007438 0.010676 -P 1.45324 10.23618 7.3143 -0.002032 -0.0053 -0.002421 -P 1.45658 7.35781 10.26335 -0.00087 0.002416 0.00088 -P 10.24083 1.45834 7.32156 -0.006774 0.001224 -0.003453 -P 10.26101 7.3019 1.49492 -0.001282 0.00093 -0.001746 -P 7.3229 1.4717 10.25635 -0.001116 0.003961 -0.00023 -P 7.309 10.2529 1.50013 -0.003052 0.002161 0.004285 -P 10.25276 10.26928 4.35527 -0.000656 0.003243 -0.004617 -P 10.20496 4.39592 10.26493 -0.004609 0.002706 -0.003 -P 4.38275 10.23901 10.25662 -0.003577 0.002277 0.000698 -P 7.29294 7.30963 4.35654 -0.001677 -0.000318 -0.0066 -P 7.32618 4.40117 7.31559 0.002059 0.000985 -0.005292 -P 4.39351 7.3205 7.32202 0.002224 0.004852 -0.003651 -P 1.4455 1.4484 10.22537 -0.002564 0.004288 0.000696 -P 1.54136 10.30395 1.54045 -0.005554 -0.003018 0.003401 -P 10.26763 1.49338 1.46633 -0.001239 -0.005923 -0.003074 -P 1.54687 7.281 4.34458 0.004728 0.003763 -0.001316 -P 1.39692 4.45134 7.40615 0.004594 0.008194 -0.009671 -P 7.28582 1.49515 4.38452 -0.000152 -0.004594 0.006453 -P 4.38606 1.4678 7.3512 -0.000887 0.005357 -0.007373 -P 7.25522 4.31796 1.53645 0.005481 0.002177 0.005545 -P 4.36133 7.29356 1.46481 0.007109 0.003604 -0.002358 -P 10.28189 4.31078 4.34338 -0.003032 -0.005738 0.000482 -P 4.36519 10.27939 4.3872 0.001856 -0.002351 0.002453 -P 4.40185 4.40869 10.22366 0.002407 0.004629 0.001574 -P 1.47269 1.49248 4.42457 -0.007714 -0.002018 -0.001283 -P 1.4668 4.38747 1.44953 0.004218 -0.003575 0.001416 -P 4.38207 1.47428 1.46053 -0.004481 0.000626 0.009012 -P 4.36149 4.38396 4.42778 0.002834 0.001543 -0.004168 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59165571 stress="-0.77451 1.1495 -0.03805 1.1495 -0.78535 0.10106 -0.03805 0.10106 5.64196" pbc="T T T" -In 8.82854 8.73537 7.97245 0.011568 -0.01447 -0.032363 -In 11.66684 11.6669 8.78892 -0.004104 -0.00049 0.005385 -In 0.11128 8.80802 0.13966 0.000341 -0.011304 0.001159 -In 8.7498 0.05348 0.07988 -0.010083 -0.001247 -0.002147 -In 0.12218 8.82303 5.69608 -0.00904 0.004203 -0.01322 -In 11.57977 5.98048 8.84881 0.008111 -0.003007 -0.009292 -In 8.8037 0.07046 5.7775 -0.000391 -0.013182 -0.001629 -In 8.75425 5.74582 0.13698 0.00798 0.001593 0.005341 -In 5.84415 0.01043 8.82967 0.000908 -0.00514 0.001636 -In 5.80193 8.8112 0.07858 0.001781 0.011171 0.00091 -In 8.73921 5.73258 5.69684 -0.007388 0.006945 -0.012126 -In 5.7851 8.75732 5.77996 0.006992 0.001041 0.000623 -In 5.89343 5.89496 8.78898 0.000467 0.003459 0.007251 -In 2.92754 8.78256 8.77689 0.000624 0.000564 0.00723 -In 8.78038 2.92617 8.77669 0.000303 -3.1e-5 0.007754 -In 8.79154 8.77015 2.92388 0.001689 -0.000318 0.000613 -In 2.92826 0.02613 -0.00993 -0.004852 0.004592 -0.002312 -In 0.00959 2.93697 11.6823 -0.00399 0.00832 -0.001322 -In 0.01912 0.05107 2.93808 -0.003336 -0.00247 0.000577 -In 2.92039 0.01835 5.88465 -0.004678 0.000473 -0.011526 -In 0.02234 2.94688 5.90825 0.005482 0.001818 -0.000106 -In 2.91539 5.8459 11.6817 -0.002754 0.001013 -0.001985 -In 0.01579 5.84136 2.94023 -0.002971 -0.003236 -0.003576 -In 5.82757 2.92781 -0.01251 -0.006476 0.006136 0.001617 -In 5.84023 0.01765 2.93222 -0.003843 -0.003827 -0.000325 -In 2.90362 5.82941 5.91254 0.008185 -0.000304 -0.014534 -In 5.83631 2.93407 5.88546 -0.002591 0.008526 -0.013354 -In 5.80281 5.8366 2.9394 0.002255 0.002655 -0.004843 -In 2.90074 2.95104 8.78741 -0.00728 0.005718 0.005749 -In 2.9737 8.78071 2.93056 -0.007257 -0.005205 -0.00697 -In 8.78147 2.88828 2.92604 0.009776 -0.01372 0.004924 -In 2.92197 2.93457 2.92938 -0.004122 0.000869 0.007499 -P 9.34402 8.22162 10.26702 0.014708 -0.012456 0.009002 -P 10.26761 10.28314 10.45097 -0.002648 -0.001142 0.010096 -P 10.39913 7.16304 6.92724 -0.007031 0.007779 0.005957 -P 7.20781 10.35495 7.14774 0.002068 -0.001476 0.014746 -P 7.28057 7.29719 10.4468 0.001991 -0.000348 0.009564 -P 1.45267 10.23609 7.31408 0.00137 -0.004965 0.001041 -P 1.45739 7.35779 10.26307 -0.009964 0.004485 0.002118 -P 10.24068 1.45802 7.32166 -0.010097 0.002359 -0.001068 -P 10.26174 7.30087 1.49552 -0.006383 0.004141 0.003099 -P 7.32171 1.47356 10.25672 0.003781 -0.003068 -0.00403 -P 7.30825 10.2535 1.50025 -0.001234 -5.4e-5 0.013222 -P 10.25351 10.26969 4.35517 -0.005237 0.000313 -0.004402 -P 10.20441 4.39607 10.26456 -0.0034 0.004346 -0.002478 -P 4.38118 10.23973 10.25711 0.002613 0.002692 -0.006026 -P 7.29211 7.30873 4.35616 0.004694 0.004072 -0.006304 -P 7.32633 4.40181 7.31533 0.002907 -0.000962 -0.00373 -P 4.39398 7.32093 7.32232 0.004511 0.009388 -0.00504 -P 1.44419 1.44772 10.22575 0.002494 0.004788 -0.00442 -P 1.54101 10.30378 1.53957 -0.006767 -0.000673 0.013201 -P 10.26781 1.49312 1.46457 -0.002547 -0.010183 0.002115 -P 1.54638 7.28192 4.34408 0.017427 0.002444 -0.001659 -P 1.39833 4.45195 7.40443 7.0e-5 -0.003182 0.000741 -P 7.28607 1.49437 4.38557 -0.001799 -0.001311 0.005688 -P 4.38524 1.46858 7.35036 0.002529 0.000925 -0.004398 -P 7.25666 4.31693 1.53687 -0.004209 0.012355 0.006304 -P 4.36151 7.29402 1.46375 0.014952 -0.000324 0.00038 -P 10.28086 4.31048 4.34319 -0.0026 -0.014864 -0.005618 -P 4.36469 10.27806 4.38748 0.004665 0.006706 0.005686 -P 4.40296 4.4096 10.22414 0.002348 0.003098 -0.000616 -P 1.47145 1.49199 4.42605 0.001715 0.003281 -0.010763 -P 1.46678 4.38776 1.44916 0.006492 -0.007459 0.009195 -P 4.38175 1.47434 1.46001 -0.00342 0.002096 0.02179 -P 4.36241 4.38468 4.42729 -0.005301 -0.003947 -2.8e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59247081 stress="-0.75754 1.10555 -0.07498 1.10555 -0.76563 0.11398 -0.07498 0.11398 5.62593" pbc="T T T" -In 8.83044 8.73315 7.97081 0.00098 -0.004207 -0.008679 -In 11.66581 11.66581 8.7887 -0.005572 0.002786 0.007371 -In 0.11065 8.80684 0.14024 0.003903 -0.003919 0.002078 -In 8.74769 0.05338 0.0792 -0.007028 -0.00218 0.001102 -In 0.12204 8.82372 5.69526 -0.004691 -0.00071 -0.01378 -In 11.58089 5.97952 8.84755 0.006378 -0.000669 -0.009536 -In 8.80369 0.06861 5.77813 -0.004509 -0.007533 0.001185 -In 8.75477 5.74615 0.13786 0.004018 -0.00217 0.004037 -In 5.84309 0.0113 8.83038 0.001515 -0.001454 -0.004731 -In 5.80203 8.81307 0.07808 0.003171 0.009061 0.001241 -In 8.73848 5.73283 5.69541 -0.002128 0.000439 -0.010516 -In 5.78668 8.75749 5.78019 0.00454 0.005055 0.000922 -In 5.89457 5.89619 8.7893 0.001308 0.004234 0.004781 -In 2.92737 8.78316 8.77678 0.00168 -0.004717 0.006758 -In 8.78018 2.92638 8.77683 -0.001333 0.000272 0.003186 -In 8.79167 8.7698 2.92437 0.000671 0.002833 -0.003278 -In 2.92755 0.0268 -0.00921 -0.005949 0.003802 -0.001194 -In 0.00927 2.93829 11.68211 -0.00459 0.002293 -0.001767 -In 0.019 0.05145 2.93797 -0.004464 -0.002041 -0.001115 -In 2.91959 0.01783 5.88406 -0.000851 0.003534 -0.005917 -In 0.02163 2.94701 5.90827 0.005907 0.000976 0.003677 -In 2.91535 5.84599 11.68193 -0.000916 0.003585 -0.002891 -In 0.01604 5.84034 2.94106 -0.002248 0.00044 -0.002109 -In 5.82704 2.92888 -0.01106 -0.004015 0.002189 0.001201 -In 5.83918 0.01778 2.93326 -5.0e-6 -0.002739 0.002469 -In 2.90501 5.8306 5.91119 0.00577 -0.000954 -0.005469 -In 5.83641 2.93518 5.88464 -0.001731 0.003379 -0.005907 -In 5.803 5.8365 2.93848 -8.3e-5 0.002194 -0.001835 -In 2.90057 2.95131 8.78885 -0.002812 0.005848 -0.001905 -In 2.97369 8.78048 2.92893 0.002568 -3.5e-5 -0.00133 -In 8.78203 2.88551 2.92579 0.000929 -0.00925 0.003758 -In 2.92144 2.93441 2.93047 -0.003329 0.000469 0.007239 -P 9.34711 8.21907 10.26727 0.003475 -0.003501 -0.011181 -P 10.26592 10.28191 10.45169 0.000922 -0.002301 0.007373 -P 10.39931 7.16274 6.92558 0.00618 -0.006004 0.002157 -P 7.20846 10.3542 7.15021 0.004035 -0.003992 0.01315 -P 7.28223 7.29889 10.44771 0.002742 -0.001628 0.005957 -P 1.45233 10.23559 7.31401 -0.000696 -0.001098 0.000665 -P 1.45717 7.35815 10.26304 -0.008527 -0.000105 0.000265 -P 10.2397 1.45798 7.32164 -0.004596 0.000154 0.00016 -P 10.26178 7.30041 1.49626 -0.003165 0.002519 0.008914 -P 7.3211 1.47476 10.25666 -0.001855 -0.003765 -0.000467 -P 7.30756 10.25396 1.50147 0.001403 -0.000378 0.012813 -P 10.25366 10.27004 4.35471 -0.007262 -0.001936 -0.004827 -P 10.20369 4.39655 10.26407 0.001833 0.007432 -0.001344 -P 4.38017 10.24053 10.25698 0.003183 0.003516 -0.002028 -P 7.29185 7.30837 4.35532 0.00308 0.008388 -0.004743 -P 7.32669 4.40224 7.31481 0.000837 0.001124 0.000252 -P 4.39473 7.32206 7.32213 0.002677 0.004492 -0.000992 -P 1.44337 1.44759 10.22567 -0.000428 0.004362 -0.002698 -P 1.54016 10.30359 1.54001 -0.004962 0.000406 0.005745 -P 10.26773 1.49205 1.46336 -0.000442 -0.009268 -0.002619 -P 1.54749 7.28286 4.34354 0.006391 -0.003333 -0.001818 -P 1.39945 4.45215 7.40313 0.001539 -0.004215 0.001786 -P 7.2861 1.49364 4.38688 -0.001541 -0.00282 0.000551 -P 4.38482 1.46928 7.34932 0.001398 -0.000382 -0.000394 -P 7.25743 4.31717 1.53773 -0.000187 0.004206 0.005316 -P 4.36293 7.29435 1.46294 0.008459 -0.000348 -0.002568 -P 10.27983 4.30898 4.34256 0.001567 -0.007169 -0.002642 -P 4.3647 10.2776 4.38819 0.001084 0.001031 0.000612 -P 4.40402 4.41058 10.22447 -0.002852 0.002049 -0.002423 -P 1.47062 1.49188 4.42629 0.002151 0.004047 -0.010103 -P 1.46731 4.38735 1.44966 0.003949 -0.003835 0.006805 -P 4.38121 1.47456 1.46146 -0.002212 0.002923 0.014071 -P 4.36267 4.38492 4.4269 -0.005268 -0.001381 -0.004787 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.5928123 stress="-0.74416 1.07578 -0.10083 1.07578 -0.75028 0.12348 -0.10083 0.12348 5.61657" pbc="T T T" -In 8.83178 8.73158 7.96965 -0.006454 0.002981 0.007746 -In 11.66508 11.66504 8.78855 -0.006564 0.005203 0.008964 -In 0.1102 8.80601 0.14064 0.006459 0.001129 0.002736 -In 8.74619 0.05331 0.07873 -0.004805 -0.00287 0.003435 -In 0.12194 8.8242 5.69469 -0.001735 -0.004048 -0.014419 -In 11.58169 5.97885 8.84666 0.00522 0.001038 -0.009761 -In 8.80368 0.0673 5.77859 -0.007414 -0.003681 0.003127 -In 8.75514 5.74639 0.13848 0.00137 -0.004811 0.003176 -In 5.84234 0.01192 8.83087 0.001895 0.001163 -0.009171 -In 5.8021 8.8144 0.07773 0.004207 0.007622 0.001556 -In 8.73796 5.733 5.69439 0.001535 -0.003977 -0.00946 -In 5.78779 8.75761 5.78036 0.002901 0.007928 0.001141 -In 5.89537 5.89706 8.78952 0.001773 0.004672 0.003177 -In 2.92724 8.78358 8.7767 0.002415 -0.008372 0.006484 -In 8.78004 2.92652 8.77694 -0.002472 0.00048 0.000176 -In 8.79175 8.76955 2.92472 -3.5e-5 0.005129 -0.006151 -In 2.92706 0.02728 -0.00869 -0.006739 0.003269 -0.00053 -In 0.00904 2.93922 11.68198 -0.005047 -0.002018 -0.002062 -In 0.01892 0.05171 2.9379 -0.005344 -0.001842 -0.002264 -In 2.91902 0.01747 5.88364 0.001786 0.005744 -0.002195 -In 0.02113 2.9471 5.90828 0.006257 0.000432 0.006359 -In 2.91532 5.84605 11.68209 0.000301 0.005421 -0.003544 -In 0.01621 5.83962 2.94165 -0.001728 0.0029 -0.001009 -In 5.82666 2.92964 -0.01003 -0.002363 -0.000578 0.000886 -In 5.83844 0.01788 2.934 0.002569 -0.001962 0.004555 -In 2.90599 5.83144 5.91023 0.004095 -0.001507 0.000819 -In 5.83648 2.93597 5.88406 -0.001183 -0.000179 -0.000897 -In 5.80314 5.83643 2.93782 -0.001673 0.001941 0.000188 -In 2.90045 2.9515 8.78987 0.000197 0.006067 -0.007286 -In 2.97368 8.78032 2.92778 0.009424 0.003542 0.002603 -In 8.78243 2.88354 2.92562 -0.005241 -0.006056 0.00305 -In 2.92107 2.9343 2.93124 -0.002826 0.000224 0.007169 -P 9.34929 8.21727 10.26744 -0.004511 0.002858 -0.02531 -P 10.26473 10.28104 10.4522 0.003495 -0.003149 0.005415 -P 10.39943 7.16253 6.9244 0.015528 -0.015748 -0.000581 -P 7.20891 10.35367 7.15195 0.00548 -0.00582 0.011966 -P 7.28341 7.30009 10.44835 0.003309 -0.002587 0.003377 -P 1.4521 10.23524 7.31395 -0.002154 0.001646 0.000407 -P 1.45702 7.35841 10.26301 -0.007507 -0.003345 -0.001018 -P 10.23901 1.45795 7.32163 -0.000694 -0.001419 0.001046 -P 10.2618 7.30008 1.49678 -0.000885 0.00136 0.013036 -P 7.32066 1.47561 10.25663 -0.005802 -0.004295 0.002059 -P 7.30707 10.25428 1.50234 0.003258 -0.00061 0.012514 -P 10.25376 10.27029 4.35438 -0.008694 -0.00355 -0.005105 -P 10.20317 4.3969 10.26371 0.00554 0.009591 -0.000505 -P 4.37946 10.24109 10.25689 0.003622 0.004089 0.000799 -P 7.29168 7.30812 4.35473 0.00197 0.011444 -0.003613 -P 7.32694 4.40254 7.31444 -0.000628 0.002605 0.003065 -P 4.39526 7.32287 7.32199 0.001404 0.001028 0.001865 -P 1.4428 1.4475 10.22561 -0.002448 0.004075 -0.001476 -P 1.53956 10.30345 1.54032 -0.003672 0.001141 0.000523 -P 10.26768 1.4913 1.46251 0.001034 -0.008619 -0.005904 -P 1.54827 7.28352 4.34316 -0.00138 -0.007434 -0.001929 -P 1.40024 4.4523 7.40222 0.002544 -0.004991 0.00257 -P 7.28613 1.49313 4.38781 -0.001353 -0.003875 -0.003101 -P 4.38451 1.46977 7.34859 0.000621 -0.001329 0.002454 -P 7.25798 4.31734 1.53835 0.00263 -0.001533 0.00462 -P 4.36394 7.29458 1.46237 0.003869 -0.000365 -0.004614 -P 10.2791 4.30791 4.34211 0.004544 -0.001744 -0.000551 -P 4.3647 10.27727 4.38869 -0.001411 -0.002921 -0.002964 -P 4.40478 4.41127 10.2247 -0.006538 0.001285 -0.003684 -P 1.47003 1.49181 4.42646 0.0025 0.004592 -0.009626 -P 1.46769 4.38706 1.45001 0.002144 -0.001278 0.005137 -P 4.38082 1.47471 1.46249 -0.00134 0.003499 0.008643 -P 4.36286 4.38508 4.42663 -0.005259 0.000411 -0.008114 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59330858 stress="-0.75093 1.03483 -0.05852 1.03483 -0.75643 0.09866 -0.05852 0.09866 5.66259" pbc="T T T" -In 8.83211 8.73075 7.96958 0.006438 -0.009206 -0.012523 -In 11.66393 11.665 8.78931 -0.002365 0.001584 0.004358 -In 0.11052 8.80553 0.1412 -0.001099 -0.000559 0.003704 -In 8.74465 0.05298 0.07872 -0.002558 -0.005599 0.001327 -In 0.1217 8.82415 5.69288 0.001404 -0.00256 -0.004018 -In 11.58276 5.97847 8.84507 0.003806 -0.001791 -0.002524 -In 8.80296 0.06601 5.77921 -0.004494 6.9e-5 0.003787 -In 8.75553 5.74609 0.13924 0.002174 -9.0e-6 0.003761 -In 5.842 0.01247 8.83033 -0.000102 0.001456 -0.004164 -In 5.80256 8.81609 0.07763 0.005584 0.00401 0.000986 -In 8.73775 5.73274 5.69275 0.002471 -0.001778 -0.002986 -In 5.78887 8.75847 5.78059 3.0e-6 0.005628 0.00262 -In 5.89612 5.89813 8.78999 0.000383 0.002394 0.001892 -In 2.92739 8.78307 8.77727 -0.001069 -0.002147 0.002979 -In 8.7797 2.92667 8.77703 -0.000712 0.001635 0.00271 -In 8.79181 8.76988 2.92437 -0.000179 0.001859 -0.003514 -In 2.92605 0.02793 -0.00838 -0.001872 0.004089 0.001984 -In 0.00838 2.93969 11.68168 -0.001226 7.6e-5 0.00116 -In 0.01834 0.05172 2.93763 -0.004127 -0.001652 0.000273 -In 2.9188 0.01777 5.88312 -0.001256 0.002638 0.001347 -In 0.02138 2.9472 5.90891 0.002208 -0.003436 0.002151 -In 2.91532 5.84663 11.68186 -0.00278 0.001778 4.0e-5 -In 0.01617 5.83939 2.94197 0.00129 -0.001683 2.2e-5 -In 5.82616 2.93013 -0.00922 -0.003137 -0.000156 0.001365 -In 5.83816 0.01776 2.93497 -0.001399 1.0e-5 0.002719 -In 2.90709 5.83188 5.90962 0.000638 -0.001193 0.005731 -In 5.83641 2.93651 5.88356 -0.000966 0.000297 0.002175 -In 5.80308 5.83657 2.93738 0.001024 0.003323 0.001963 -In 2.90039 2.95222 8.78988 0.00266 -0.001193 -0.004419 -In 2.9746 8.78056 2.92722 0.004078 -0.00206 0.000205 -In 8.7822 2.88155 2.92579 0.001422 -0.003011 -0.001062 -In 2.92053 2.93424 2.93249 -0.001209 0.00195 -0.00159 -P 9.3504 8.21626 10.2651 0.000722 -0.00102 -0.005096 -P 10.26422 10.28012 10.45309 0.002303 -0.002619 0.006864 -P 10.40103 7.16084 6.9235 -0.000437 -0.001821 -0.006017 -P 7.20977 10.35273 7.15436 -0.00138 0.000344 0.001103 -P 7.28457 7.30069 10.44914 0.001694 -0.001932 0.005944 -P 1.45172 10.23516 7.31395 -0.003644 0.001159 -0.000516 -P 1.45618 7.35827 10.2629 -0.002881 -0.0037 -0.000547 -P 10.23845 1.45778 7.32173 -9.0e-5 -0.001417 -0.000403 -P 10.26173 7.29999 1.49842 0.001285 0.001411 0.000771 -P 7.31979 1.4758 10.2568 -0.004652 -0.001708 0.002286 -P 7.30703 10.25445 1.50417 -0.000128 0.002199 0.002449 -P 10.25299 10.27012 4.35365 -0.005482 0.000766 -0.000132 -P 10.20335 4.39807 10.26341 0.004382 0.004602 -0.00304 -P 4.3793 10.24189 10.2569 0.000995 0.004648 0.002078 -P 7.29174 7.30905 4.35396 -0.000309 0.005707 0.000239 -P 7.32706 4.40301 7.31448 -0.002266 0.003557 -0.00039 -P 4.39577 7.32354 7.32208 0.002558 -0.001238 0.000443 -P 1.44215 1.44784 10.22542 -0.000326 0.005671 -0.002168 -P 1.53877 10.30347 1.54059 0.00463 -6.0e-6 0.000865 -P 10.26774 1.48992 1.46133 -0.003374 -4.1e-5 -0.003135 -P 1.54869 7.28326 4.3427 0.001744 -0.004414 -0.004831 -P 1.40105 4.45192 7.40182 0.00487 0.000792 -0.001315 -P 7.28602 1.49238 4.38817 -0.002451 -0.003389 0.002295 -P 4.38436 1.47 7.3483 -8.8e-5 0.001327 -0.000397 -P 7.25862 4.31731 1.53923 0.000572 -0.00607 0.00179 -P 4.36503 7.29471 1.46152 -0.000347 0.003323 -0.005181 -P 10.27902 4.30699 4.34174 0.0049 -0.003942 -0.001243 -P 4.36457 10.27675 4.38876 0.000236 0.001201 0.001404 -P 4.40468 4.41189 10.22451 -0.002653 0.00041 -0.001894 -P 1.46986 1.4922 4.42565 -0.004133 -0.001549 5.1e-5 -P 1.46816 4.38673 1.45076 -0.001805 0.002037 -0.00315 -P 4.38042 1.47517 1.46406 -0.001123 -0.00091 -3.1e-5 -P 4.36248 4.38523 4.42564 0.001642 0.001858 -0.001554 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59341258 stress="-0.75323 1.01658 -0.03978 1.01658 -0.75854 0.08751 -0.03978 0.08751 5.68396" pbc="T T T" -In 8.83225 8.73038 7.96955 0.012238 -0.01488 -0.021644 -In 11.6634 11.66498 8.78965 -0.000763 -4.7e-5 0.002534 -In 0.11066 8.80531 0.14145 -0.004401 -0.001351 0.004221 -In 8.74396 0.05283 0.07872 -0.001792 -0.00691 0.000445 -In 0.1216 8.82413 5.69206 0.002801 -0.001975 0.000336 -In 11.58325 5.97829 8.84436 0.003281 -0.003075 0.000604 -In 8.80263 0.06542 5.77949 -0.003367 0.001483 0.004235 -In 8.75571 5.74596 0.13957 0.002582 0.002066 0.004105 -In 5.84184 0.01272 8.83009 -0.001068 0.001743 -0.002163 -In 5.80276 8.81685 0.07759 0.006306 0.0026 0.000776 -In 8.73765 5.73263 5.69201 0.002881 -0.000912 -0.00038 -In 5.78936 8.75886 5.78069 -0.001067 0.004833 0.003352 -In 5.89646 5.89861 8.7902 -0.0001 0.001538 0.001417 -In 2.92745 8.78284 8.77753 -0.002553 0.000376 0.001654 -In 8.77955 2.92673 8.77707 -0.000188 0.002255 0.003888 -In 8.79184 8.77002 2.92421 -0.000221 0.00064 -0.002594 -In 2.92559 0.02823 -0.00824 0.000122 0.004562 0.003148 -In 0.00809 2.9399 11.68155 0.000264 0.001105 0.00253 -In 0.01808 0.05173 2.9375 -0.003793 -0.001614 0.001317 -In 2.91869 0.0179 5.88289 -0.002647 0.001375 0.00281 -In 0.02149 2.94725 5.90919 0.000594 -0.005187 0.00052 -In 2.91533 5.84689 11.68176 -0.004125 0.000376 0.001528 -In 0.01615 5.83928 2.94212 0.002636 -0.003764 0.000516 -In 5.82594 2.93034 -0.00885 -0.00359 0.000113 0.001738 -In 5.83804 0.0177 2.93541 -0.003172 0.000808 0.002129 -In 2.90758 5.83209 5.90935 -0.000627 -0.000978 0.007836 -In 5.83638 2.93675 5.88333 -0.000877 0.000623 0.003414 -In 5.80305 5.83663 2.93718 0.002203 0.004014 0.00268 -In 2.90036 2.95255 8.78989 0.003787 -0.004375 -0.003237 -In 2.97501 8.78066 2.92696 0.001956 -0.004512 -0.000953 -In 8.7821 2.88066 2.92587 0.004377 -0.001931 -0.002845 -In 2.92028 2.93422 2.93305 -0.000543 0.002749 -0.005381 -P 9.35091 8.21581 10.26405 0.003096 -0.002788 0.004052 -P 10.26399 10.2797 10.45349 0.001787 -0.002407 0.007515 -P 10.40176 7.16008 6.9231 -0.00757 0.004393 -0.008503 -P 7.21016 10.3523 7.15544 -0.004472 0.003114 -0.003765 -P 7.28509 7.30096 10.44949 0.000992 -0.001658 0.007103 -P 1.45155 10.23512 7.31395 -0.004309 0.000936 -0.000936 -P 1.4558 7.3582 10.26285 -0.000781 -0.003882 -0.000337 -P 10.2382 1.45771 7.32177 0.000187 -0.001438 -0.001025 -P 10.2617 7.29994 1.49916 0.002277 0.001411 -0.004723 -P 7.3194 1.47588 10.25688 -0.004143 -0.000553 0.002391 -P 7.30702 10.25453 1.505 -0.00164 0.003452 -0.00207 -P 10.25264 10.27005 4.35332 -0.004026 0.002683 0.002097 -P 10.20343 4.39861 10.26328 0.003872 0.002349 -0.004162 -P 4.37923 10.24225 10.25691 -0.00018 0.004884 0.002659 -P 7.29177 7.30947 4.35361 -0.001333 0.003113 0.001972 -P 7.32712 4.40322 7.3145 -0.002989 0.003975 -0.00193 -P 4.39601 7.32385 7.32211 0.003088 -0.002269 -0.000171 -P 1.44186 1.44799 10.22534 0.000608 0.006366 -0.002473 -P 1.53842 10.30348 1.54072 0.008364 -0.000539 0.001009 -P 10.26777 1.4893 1.4608 -0.005342 0.003783 -0.001911 -P 1.54888 7.28315 4.34249 0.003146 -0.003065 -0.006129 -P 1.40141 4.45174 7.40164 0.005943 0.00336 -0.003064 -P 7.28597 1.49205 4.38833 -0.002938 -0.003201 0.004735 -P 4.38429 1.47009 7.34818 -0.000403 0.002512 -0.001696 -P 7.25892 4.3173 1.53963 -0.000326 -0.008135 0.00053 -P 4.36552 7.29477 1.46113 -0.002223 0.004968 -0.005446 -P 10.27899 4.30657 4.34157 0.005055 -0.004948 -0.001549 -P 4.36451 10.27651 4.38879 0.000986 0.003021 0.003366 -P 4.40464 4.41217 10.22442 -0.000902 1.9e-5 -0.001093 -P 1.46978 1.49238 4.42528 -0.007106 -0.004322 0.004418 -P 1.46838 4.38658 1.4511 -0.003578 0.003518 -0.00686 -P 4.38024 1.47537 1.46477 -0.001015 -0.0029 -0.003925 -P 4.36231 4.38531 4.4252 0.004745 0.002501 0.001386 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.5937509 stress="-0.74185 1.03258 -0.05513 1.03258 -0.74738 0.10822 -0.05513 0.10822 5.68316" pbc="T T T" -In 8.83378 8.72821 7.9672 -0.0013 -0.000928 -0.008682 -In 11.6625 11.66495 8.79046 0.001005 -0.00204 0.000904 -In 0.11041 8.80483 0.1423 0.001278 -5.3e-5 0.003776 -In 8.74268 0.05186 0.07876 -0.000101 -0.001032 -0.002968 -In 0.12172 8.82389 5.6908 0.004834 0.001107 -0.000343 -In 11.58436 5.9777 8.84329 -0.000134 -0.000693 -0.001995 -In 8.80176 0.06466 5.78039 -0.000107 0.003145 0.002553 -In 8.75626 5.74596 0.14055 0.001335 -0.001751 0.003436 -In 5.84148 0.0133 8.82948 -0.002709 0.001178 0.003143 -In 5.80376 8.81833 0.0776 0.001168 0.001232 -0.002193 -In 8.7378 5.73234 5.6908 -0.000833 -0.003434 -0.002738 -In 5.79001 8.75998 5.78121 -0.003646 4.3e-5 0.002183 -In 5.89698 5.89954 8.79068 8.5e-5 -0.000107 0.002831 -In 2.92728 8.78251 8.77812 -0.001532 0.004988 -0.001173 -In 8.77928 2.92708 8.77754 -0.001112 0.001107 0.002205 -In 8.79186 8.77032 2.92368 -0.000468 -0.001391 0.000472 -In 2.92488 0.02918 -0.00768 0.000403 0.002981 -0.001342 -In 0.00765 2.94034 11.68161 3.1e-5 0.001515 -4.1e-5 -In 0.01726 0.05157 2.93745 -0.001908 -0.002082 -0.001639 -In 2.91825 0.01826 5.88283 -0.003904 -0.001493 0.003529 -In 0.02174 2.94678 5.9097 -0.00093 -0.003201 0.000871 -In 2.9149 5.84734 11.68176 -0.000874 -0.00191 -0.000216 -In 0.0164 5.83872 2.9424 0.000691 -0.003304 -0.001034 -In 5.8252 2.9307 -0.00808 -0.00341 0.000458 -0.000912 -In 5.8375 0.0177 2.93633 -0.004137 0.00253 -1.5e-5 -In 2.9083 5.8323 5.90976 0.001357 0.00173 0.000967 -In 5.83624 2.93721 5.88334 0.000577 0.001602 0.001775 -In 5.80324 5.83715 2.93715 0.002866 0.003855 -0.001946 -In 2.90071 2.9526 8.78955 0.003892 -0.003378 -6.3e-5 -In 2.97587 8.78035 2.92646 0.001394 -0.002092 0.000498 -In 8.7824 2.87904 2.92569 0.001088 -0.001025 0.002094 -In 2.91984 2.93447 2.93337 -0.001063 0.001772 -0.004891 -P 9.35203 8.2148 10.26281 7.4e-5 -4.7e-5 -0.002377 -P 10.26381 10.27879 10.45492 -0.000277 -0.002593 0.002368 -P 10.40209 7.15934 6.92156 0.00504 -0.004986 -0.011362 -P 7.2103 10.35196 7.15676 0.002616 -0.002777 -0.001867 -P 7.28602 7.30121 10.45081 0.002665 -0.000233 0.003568 -P 1.45083 10.23515 7.31385 -0.002432 -0.001277 0.001513 -P 1.45511 7.35769 10.26273 0.000582 0.001752 0.001424 -P 10.23782 1.45744 7.32173 -0.001674 0.000789 0.003046 -P 10.26189 7.30002 1.49983 0.002821 -0.002384 -0.003262 -P 7.31834 1.47595 10.25725 0.000571 0.001382 0.001341 -P 7.30682 10.25502 1.50609 -0.004053 0.003456 -0.002455 -P 10.25166 10.27021 4.35303 1.1e-5 0.001577 0.005968 -P 10.20396 4.3997 10.26262 -0.000681 -0.002137 4.7e-5 -P 4.3791 10.24334 10.2572 -0.002313 0.001613 0.001326 -P 7.29167 7.31047 4.35327 5.2e-5 -0.000812 0.004569 -P 7.32688 4.40398 7.31432 0.000461 0.001963 -0.000838 -P 4.3967 7.32409 7.32215 0.000592 0.001707 0.001483 -P 1.44146 1.4489 10.22495 0.001474 0.002465 -7.0e-6 -P 1.53874 10.30343 1.54102 0.004557 -0.000756 0.001433 -P 10.26725 1.48871 1.45975 -0.00208 0.001828 -0.001941 -P 1.54951 7.28264 4.34151 0.003836 -0.000974 0.0003 -P 1.40262 4.45183 7.40103 0.000346 -0.000203 -0.002406 -P 7.28557 1.49118 4.38909 -0.00023 0.003493 0.003033 -P 4.38414 1.47052 7.34779 -0.000606 0.000625 -0.003756 -P 7.25934 4.31642 1.54032 -0.001217 -0.002129 -0.000559 -P 4.36607 7.29539 1.45995 0.000559 0.001377 -0.003243 -P 10.27947 4.30539 4.34115 0.001587 -0.003217 0.000373 -P 4.36452 10.27646 4.38919 -0.003461 0.002245 0.003668 -P 4.40447 4.41261 10.22416 0.000899 0.000131 0.001909 -P 1.4689 1.4922 4.42516 -0.002941 -0.003714 0.002914 -P 1.46834 4.38672 1.45091 -0.003365 0.002247 -0.006246 -P 4.37984 1.47539 1.46548 -0.000187 -0.001687 -0.00357 -P 4.36255 4.38568 4.42464 0.002935 0.001949 0.004562 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59382929 stress="-0.73614 1.03943 -0.06156 1.03943 -0.74186 0.1172 -0.06156 0.1172 5.68355" pbc="T T T" -In 8.83446 8.72725 7.96616 -0.006929 0.004762 -0.003561 -In 11.6621 11.66493 8.79082 0.001473 -0.002942 0.000493 -In 0.1103 8.80461 0.14267 0.003732 0.00036 0.003816 -In 8.74211 0.05143 0.07878 0.00026 0.00122 -0.004456 -In 0.12178 8.82378 5.69025 0.00579 0.002334 -0.001108 -In 11.58486 5.97743 8.84282 -0.001239 0.000125 -0.003562 -In 8.80137 0.06432 5.78079 0.001225 0.003769 0.001954 -In 8.75651 5.74597 0.14097 0.0009 -0.003449 0.003296 -In 5.84132 0.01356 8.82921 -0.003501 0.001046 0.005329 -In 5.8042 8.81898 0.07761 -0.000822 0.000971 -0.003499 -In 8.73787 5.73222 5.69027 -0.00237 -0.004672 -0.00428 -In 5.7903 8.76048 5.78144 -0.004653 -0.00186 0.001773 -In 5.89721 5.89995 8.7909 0.000297 -0.000652 0.003568 -In 2.92721 8.78237 8.77838 -0.001164 0.006851 -0.002109 -In 8.77917 2.92723 8.77776 -0.001697 0.000814 0.001752 -In 8.79187 8.77045 2.92345 -0.00057 -0.002106 0.00145 -In 2.92457 0.0296 -0.00744 0.000264 0.002664 -0.003103 -In 0.00746 2.94054 11.68163 -0.000282 0.001903 -0.001117 -In 0.0169 0.05149 2.93743 -0.001444 -0.002385 -0.002966 -In 2.91805 0.01842 5.8828 -0.004641 -0.002625 0.003823 -In 0.02184 2.94657 5.90992 -0.001452 -0.00256 0.001273 -In 2.9147 5.84754 11.68176 0.000343 -0.002691 -0.000959 -In 0.01651 5.83847 2.94252 -5.9e-5 -0.003329 -0.001631 -In 5.82488 2.93086 -0.00774 -0.003648 0.000779 -0.001775 -In 5.83726 0.0177 2.93674 -0.004786 0.003261 -0.000632 -In 2.90861 5.8324 5.90993 0.002583 0.003046 -0.001848 -In 5.83618 2.93741 5.88334 0.001167 0.002255 0.001038 -In 5.80332 5.83739 2.93713 0.003293 0.0041 -0.003999 -In 2.90087 2.95262 8.7894 0.004066 -0.002982 0.001209 -In 2.97625 8.78021 2.92624 0.001291 -0.001082 0.001055 -In 8.78253 2.87832 2.92561 -0.000282 -0.00098 0.004228 -In 2.91964 2.93458 2.93351 -0.001491 0.001472 -0.004559 -P 9.35252 8.21435 10.26226 -0.001248 0.001152 -0.005204 -P 10.26374 10.27838 10.45555 -0.001178 -0.002707 9.0e-5 -P 10.40224 7.15902 6.92088 0.010626 -0.009142 -0.012666 -P 7.21036 10.35181 7.15734 0.00576 -0.005392 -0.001045 -P 7.28643 7.30133 10.45139 0.003447 0.000394 0.002007 -P 1.4505 10.23517 7.31381 -0.001578 -0.002258 0.002578 -P 1.45481 7.35746 10.26267 0.001207 0.004223 0.002182 -P 10.23765 1.45733 7.32171 -0.002478 0.001751 0.004832 -P 10.26198 7.30006 1.50012 0.003077 -0.00407 -0.002637 -P 7.31787 1.47599 10.25742 0.002659 0.002221 0.000859 -P 7.30674 10.25524 1.50657 -0.005106 0.003447 -0.00265 -P 10.25123 10.27028 4.3529 0.001807 0.001087 0.007658 -P 10.2042 4.40018 10.26233 -0.002676 -0.004129 0.001883 -P 4.37904 10.24382 10.25733 -0.003229 0.000166 0.000722 -P 7.29163 7.31091 4.35311 0.000673 -0.002555 0.005691 -P 7.32678 4.40431 7.31424 0.001991 0.001067 -0.000369 -P 4.39701 7.32419 7.32217 -0.000485 0.003454 0.002208 -P 1.44128 1.44931 10.22477 0.001872 0.000738 0.001068 -P 1.53889 10.30341 1.54115 0.002903 -0.000859 0.001607 -P 10.26702 1.48846 1.45929 -0.000631 0.000962 -0.001971 -P 1.54979 7.28242 4.34108 0.004165 -5.5e-5 0.003116 -P 1.40316 4.45187 7.40076 -0.002099 -0.001773 -0.002128 -P 7.2854 1.49079 4.38942 0.000976 0.006429 0.002285 -P 4.38407 1.47071 7.34762 -0.000683 -0.000207 -0.004669 -P 7.25953 4.31603 1.54063 -0.001595 0.000502 -0.001058 -P 4.36631 7.29567 1.45942 0.001795 -0.000211 -0.002287 -P 10.27968 4.30486 4.34096 7.6e-5 -0.002477 0.001201 -P 4.36452 10.27644 4.38937 -0.0054 0.001895 0.003798 -P 4.4044 4.41281 10.22405 0.001716 0.000164 0.003228 -P 1.46852 1.49212 4.42511 -0.001104 -0.003462 0.002251 -P 1.46832 4.38678 1.45082 -0.003258 0.001681 -0.005991 -P 4.37967 1.47539 1.46579 0.000182 -0.001155 -0.003428 -P 4.36265 4.38585 4.4244 0.002164 0.001704 0.005949 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.52622272 stress="-0.65737 1.58703 0.02173 1.58703 -0.66105 -0.01282 0.02173 -0.01282 5.66752" pbc="T T T" -In 8.82151 8.73973 7.96971 0.02455 -0.019023 -0.001417 -In 11.67811 11.67388 8.78228 -0.015719 0.000961 -0.011647 -In 0.11874 8.81694 0.15882 -0.030347 -0.033487 -0.03981 -In 8.76362 0.0538 0.10011 -0.01978 0.003804 -0.031196 -In 0.12369 8.81799 5.67159 -0.025283 0.023189 0.105287 -In 11.55754 6.00337 8.85823 0.058225 -0.070734 -0.056675 -In 8.79999 0.08087 5.74981 0.000479 -0.019419 0.09476 -In 8.74574 5.73709 0.15695 0.060551 0.053011 -0.073056 -In 5.85822 11.7028 8.82859 -0.013355 0.015163 -0.029757 -In 5.8008 8.79821 0.09962 0.006148 0.024012 -0.043239 -In 8.74325 5.73069 5.67308 -0.032024 0.033862 0.11671 -In 5.77382 8.76083 5.75161 0.041544 -0.024487 0.11857 -In 5.8873 5.88346 8.78223 -0.009098 0.014486 -0.008284 -In 2.9259 8.78326 8.77897 0.015699 -0.007719 -0.019448 -In 8.77967 2.92639 8.78013 0.004124 0.002015 -0.019625 -In 8.79378 8.76801 2.93651 -0.00738 0.006869 -0.116783 -In 2.93403 0.01872 0.00259 -0.011859 0.005344 -0.033343 -In 0.00142 2.92878 11.70613 0.005385 0.032983 -0.054686 -In 0.0101 0.03376 2.94629 0.030506 0.061977 -0.077253 -In 2.92091 0.01019 5.86382 -0.028429 0.056897 0.094006 -In 0.01178 2.93536 5.87412 0.123562 0.042354 0.185162 -In 2.91572 5.8556 11.70329 0.000625 -0.034201 -0.053206 -In 0.00506 5.85025 2.94901 0.030772 0.000362 -0.147823 -In 5.83955 2.92706 0.00216 -0.061485 -0.043779 -0.076254 -In 5.8444 0.01162 2.93882 0.02375 0.033059 -0.096353 -In 2.901 5.83559 5.89006 0.018133 -0.08611 0.107118 -In 5.84531 2.93276 5.86602 -0.03956 0.00465 0.056441 -In 5.81901 5.84459 2.94773 -0.088127 -0.007594 -0.038241 -In 2.91097 2.93695 8.78335 -0.074199 0.118017 -0.08866 -In 2.97266 8.77584 2.95105 -0.01595 0.027429 -0.122578 -In 8.77682 2.92277 2.93382 0.037531 -0.155102 -0.04741 -In 2.92766 2.93784 2.92157 -0.024209 -0.010875 0.013135 -P 9.32201 8.23941 10.27444 0.025318 -0.023854 -0.042906 -P 10.29106 10.29741 10.46055 -0.065836 -0.047724 0.016765 -P 10.39152 7.16966 6.9111 -0.00611 0.018007 0.081379 -P 7.20638 10.35475 7.1161 0.001151 0.012097 0.060164 -P 7.26359 7.26979 10.46078 0.047851 0.075097 0.002222 -P 1.45224 10.23029 7.29886 0.008553 0.004394 0.023433 -P 1.45491 7.36344 10.27322 0.007908 -0.007852 0.003496 -P 10.2353 1.4566 7.31083 0.008596 0.007948 0.006686 -P 10.25631 7.30418 1.50453 0.003096 0.006774 -0.072929 -P 7.32855 1.46543 10.26436 0.001872 0.006701 0.001226 -P 7.31335 10.24743 1.51431 -0.005708 0.009312 -0.067298 -P 10.24784 10.26444 4.34725 0.008429 0.010081 0.09197 -P 10.19974 4.39698 10.27516 0.019513 -0.019695 0.016582 -P 4.38907 10.2323 10.26364 -0.006487 0.000279 0.00394 -P 7.29681 7.31315 4.34664 -0.005403 -0.001433 0.096776 -P 7.33225 4.40188 7.30012 -0.001743 -0.012443 0.030817 -P 4.39589 7.32543 7.31052 -0.025041 -0.016087 0.007354 -P 1.44836 1.44796 10.23763 -0.00716 0.001161 0.001733 -P 1.55351 10.29908 1.56867 -0.063648 0.041212 -0.13214 -P 10.25575 1.50253 1.50736 0.06038 -0.057683 -0.168655 -P 1.54388 7.28117 4.32182 -0.009766 -0.031567 0.171134 -P 1.38298 4.46085 7.39129 0.061883 -0.108473 0.037139 -P 7.29307 1.50887 4.35584 -0.05222 -0.07459 0.15025 -P 4.40111 1.45212 7.33231 -0.046743 0.049889 0.048751 -P 7.2508 4.31566 1.55849 -0.027593 0.080439 -0.137135 -P 4.35736 7.29887 1.50159 0.057027 -0.060803 -0.178283 -P 10.28393 4.3165 4.32431 0.007707 0.008568 0.140724 -P 4.35752 10.27954 4.3665 0.073263 0.03044 0.133123 -P 4.40366 4.40641 10.23797 -0.027651 0.004524 -0.014907 -P 1.47182 1.47972 4.4023 0.03481 0.076018 0.080369 -P 1.45741 4.39611 1.46626 0.033521 -0.037318 -0.073698 -P 4.38973 1.46854 1.4694 -0.013303 0.023499 -0.03533 -P 4.37439 4.38782 4.40926 -0.081248 -0.014828 0.112802 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59406436 stress="-0.7309 1.03116 -0.05319 1.03116 -0.73547 0.09957 -0.05319 0.09957 5.67343" pbc="T T T" -In 8.83465 8.7264 7.96424 0.00932 -0.010595 0.000447 -In 11.66168 11.66457 8.7914 0.000179 -0.000878 0.001251 -In 0.11058 8.80434 0.14366 0.004109 0.001918 0.001147 -In 8.74132 0.05094 0.07829 0.001776 0.003443 -0.002683 -In 0.12253 8.82389 5.68931 0.004288 0.001621 -0.000796 -In 11.58543 5.97706 8.84172 -0.002457 0.001477 -3.7e-5 -In 8.80094 0.06427 5.78159 0.001763 0.00473 0.000481 -In 8.75697 5.74557 0.14198 -0.000249 -0.004041 -0.000179 -In 5.84068 0.01405 8.82943 0.000218 -0.000229 0.001677 -In 5.80475 8.82005 0.07721 -0.003533 -0.001155 -0.004161 -In 8.73769 5.7315 5.68899 -0.001009 -0.004255 -0.001936 -In 5.79018 8.76099 5.78198 -0.00326 -0.001957 -0.001304 -In 5.89758 5.90048 8.79162 0.001299 0.000385 0.001769 -In 2.92697 8.78295 8.77851 -0.000153 0.003298 -0.00061 -In 8.7788 2.92755 8.77827 -0.002309 0.000897 -0.000729 -In 8.79181 8.7704 2.92328 3.6e-5 -0.000488 0.002202 -In 2.92415 0.03053 -0.00744 -0.001558 -0.001448 -0.002477 -In 0.00714 2.94105 11.68154 -0.001539 -0.001617 -0.003521 -In 0.01621 0.05111 2.93705 -0.000491 -0.00145 -0.002154 -In 2.91723 0.01835 5.88319 -0.005027 -0.002303 0.003401 -In 0.02183 2.94596 5.91039 -0.001784 -0.00191 0.001311 -In 2.91447 5.84752 11.68164 0.001794 0.001168 -0.002473 -In 0.01667 5.83772 2.94252 0.00054 5.9e-5 0.002013 -In 5.82398 2.93118 -0.00745 0.001784 -0.000378 -0.001153 -In 5.83637 0.01808 2.93726 -0.001702 0.003293 0.0028 -In 2.90937 5.83289 5.90998 0.001839 0.001384 6.4e-5 -In 5.83622 2.93796 5.88346 0.001799 0.002819 0.001505 -In 5.80382 5.8382 2.93665 0.000811 0.000446 -0.001525 -In 2.90157 2.95231 8.78933 0.000966 0.001782 1.0e-5 -In 2.97695 8.77988 2.92604 0.002136 -0.00075 0.001193 -In 8.7827 2.87716 2.92598 -0.001568 0.002103 0.000834 -In 2.91918 2.93491 2.93319 -0.001033 0.001175 0.001722 -P 9.3531 8.21383 10.26086 0.000368 -0.00065 -0.010871 -P 10.26349 10.27748 10.45649 -0.000206 -0.002328 -0.001833 -P 10.40369 7.15749 6.91842 0.000998 -0.000207 -0.002798 -P 7.21111 10.35096 7.15807 -0.006124 0.005907 -0.000883 -P 7.28743 7.30153 10.45247 0.002635 0.000353 0.000273 -P 1.44985 10.23493 7.31404 -0.000773 -0.00042 0.002592 -P 1.45451 7.35762 10.26285 0.001729 0.003322 -0.001292 -P 10.23712 1.45736 7.32224 -0.000603 0.001123 0.006826 -P 10.26246 7.29964 1.50025 5.5e-5 -0.00146 0.0015 -P 7.31749 1.47629 10.25776 -5.8e-5 0.002794 -0.000953 -P 7.30602 10.25595 1.50696 -0.001398 0.001215 0.000898 -P 10.25081 10.27052 4.35359 0.002117 -0.000873 0.002353 -P 10.20424 4.4004 10.26213 -0.002576 -0.000839 0.00147 -P 4.37859 10.24455 10.2576 -0.002878 -0.001314 -0.000582 -P 7.29165 7.31125 4.35355 -0.000775 -0.001174 0.002449 -P 7.32686 4.40493 7.31408 0.001671 -0.000346 0.003288 -P 4.3974 7.32474 7.32245 -0.002911 0.002095 0.006371 -P 1.44124 1.44998 10.22464 -0.000594 -0.001928 0.000587 -P 1.53944 10.30328 1.54153 0.001278 0.001613 0.000478 -P 10.26661 1.48819 1.45839 0.001068 -0.000958 -0.00046 -P 1.55068 7.28208 4.34081 0.000336 -1.0e-6 9.8e-5 -P 1.40369 4.45171 7.40012 0.000769 -0.00375 0.000896 -P 7.28526 1.49097 4.39018 -0.000938 0.001996 -1.2e-5 -P 4.38389 1.47096 7.34684 0.001777 -0.003422 -0.001746 -P 7.25962 4.31552 1.54095 -0.001033 -9.6e-5 0.000705 -P 4.36686 7.29604 1.45839 0.001232 -0.001385 -0.00065 -P 10.28 4.30381 4.34082 -0.000293 -0.001308 9.0e-6 -P 4.3639 10.27663 4.39007 -0.002948 0.00054 0.00164 -P 4.40449 4.41311 10.22426 0.000329 -0.000129 0.000285 -P 1.46782 1.49161 4.4253 0.001867 -7.5e-5 -0.003547 -P 1.46792 4.38706 1.45 0.000316 -0.000925 -0.000567 -P 4.37943 1.47527 1.46585 -0.001618 0.002903 -0.001192 -P 4.36305 4.38629 4.42473 0.000197 0.001182 -0.003422 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59411128 stress="-0.72745 1.02835 -0.04991 1.02835 -0.73162 0.09277 -0.04991 0.09277 5.67064" pbc="T T T" -In 8.83472 8.72606 7.96347 0.015838 -0.016879 0.001663 -In 11.66152 11.66442 8.79163 -0.000511 -0.000236 0.001808 -In 0.11068 8.80423 0.14405 0.004347 0.002404 0.000426 -In 8.741 0.05075 0.0781 0.002164 0.00418 -0.002094 -In 0.12283 8.82393 5.68893 0.00394 0.00135 -0.000991 -In 11.58566 5.97691 8.84128 -0.002725 0.001878 0.000965 -In 8.80078 0.06424 5.78191 0.001817 0.005046 0.00017 -In 8.75715 5.74541 0.14238 -0.000539 -0.004402 -0.001276 -In 5.84043 0.01425 8.82951 0.001416 -0.000497 0.000248 -In 5.80497 8.82047 0.07705 -0.00448 -0.001761 -0.004517 -In 8.73762 5.73121 5.68848 -0.000461 -0.004203 -0.001191 -In 5.79014 8.76119 5.7822 -0.00269 -0.00185 -0.002399 -In 5.89772 5.90068 8.79191 0.001883 0.001008 0.001331 -In 2.92687 8.78318 8.77857 0.000149 0.002138 5.1e-5 -In 8.77866 2.92768 8.77847 -0.002732 0.001075 -0.001506 -In 8.79179 8.77038 2.92321 0.000272 0.000152 0.00242 -In 2.92398 0.03089 -0.00744 -0.002392 -0.002861 -0.002225 -In 0.00702 2.94125 11.6815 -0.002193 -0.002771 -0.004523 -In 0.01593 0.05096 2.9369 -0.000408 -0.001262 -0.002017 -In 2.9169 0.01832 5.88335 -0.005428 -0.00219 0.00336 -In 0.02183 2.94572 5.91058 -0.001923 -0.001927 0.001531 -In 2.91437 5.84751 11.6816 0.002249 0.002682 -0.003117 -In 0.01673 5.83742 2.94252 0.000875 0.001072 0.003451 -In 5.82363 2.9313 -0.00734 0.003842 -0.0008 -0.000859 -In 5.83601 0.01823 2.93746 -0.000776 0.00342 0.004357 -In 2.90967 5.83309 5.91 0.001859 0.000924 0.000854 -In 5.83624 2.93818 5.88351 0.002099 0.003301 0.001762 -In 5.80402 5.83852 2.93646 3.8e-5 -0.000682 -0.000749 -In 2.90185 2.95219 8.7893 2.5e-5 0.003552 -0.000516 -In 2.97723 8.77975 2.92595 0.002625 -0.000672 0.00119 -In 8.78276 2.8767 2.92613 -0.002024 0.002959 -0.000418 -In 2.919 2.93504 2.93306 -0.001039 0.001191 0.004055 -P 9.35333 8.21362 10.2603 0.001009 -0.001369 -0.013131 -P 10.26339 10.27712 10.45686 0.000179 -0.002214 -0.002601 -P 10.40426 7.15688 6.91744 -0.002768 0.003285 0.001082 -P 7.21141 10.35063 7.15836 -0.010814 0.010366 -0.000822 -P 7.28783 7.30162 10.4529 0.002349 0.000337 -0.000418 -P 1.44959 10.23484 7.31414 -0.00044 0.000297 0.00259 -P 1.45439 7.35768 10.26292 0.001946 0.002964 -0.00267 -P 10.23691 1.45737 7.32246 0.000141 0.000868 0.007607 -P 10.26265 7.29947 1.5003 -0.001128 -0.000447 0.003134 -P 7.31734 1.47641 10.2579 -0.001127 0.003019 -0.001678 -P 7.30574 10.25624 1.50712 7.0e-5 0.00033 0.00229 -P 10.25064 10.27061 4.35387 0.002261 -0.001656 0.000243 -P 10.20425 4.40049 10.26204 -0.002536 0.000449 0.001296 -P 4.37841 10.24483 10.25771 -0.002736 -0.001898 -0.001114 -P 7.29165 7.31139 4.35373 -0.001333 -0.000644 0.001145 -P 7.32689 4.40517 7.31402 0.001556 -0.000917 0.004723 -P 4.39756 7.32496 7.32257 -0.003863 0.001561 0.008003 -P 1.44123 1.45025 10.22459 -0.001556 -0.002991 0.000387 -P 1.53965 10.30323 1.54168 0.000629 0.002579 2.0e-5 -P 10.26644 1.48809 1.45803 0.001748 -0.001735 0.000119 -P 1.55104 7.28195 4.3407 -0.001151 1.8e-5 -0.001101 -P 1.40391 4.45165 7.39987 0.001906 -0.004539 0.00208 -P 7.2852 1.49105 4.39047 -0.001685 0.000248 -0.000923 -P 4.38382 1.47106 7.34653 0.002752 -0.004696 -0.000589 -P 7.25966 4.31531 1.54108 -0.000805 -0.000328 0.001393 -P 4.36709 7.29619 1.45798 0.001031 -0.001859 -2.0e-5 -P 10.28013 4.30339 4.34076 -0.000438 -0.000874 -0.000477 -P 4.36366 10.2767 4.39035 -0.001981 -8.0e-6 0.000781 -P 4.40452 4.41323 10.22434 -0.000205 -0.000254 -0.000882 -P 1.46755 1.4914 4.42538 0.003037 0.001251 -0.005842 -P 1.46776 4.38718 1.44968 0.001739 -0.001969 0.001577 -P 4.37934 1.47522 1.46587 -0.00233 0.004507 -0.000313 -P 4.36321 4.38646 4.42486 -0.000569 0.00098 -0.00713 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59427402 stress="-0.73737 1.01839 -0.04884 1.01839 -0.74114 0.0981 -0.04884 0.0981 5.70071" pbc="T T T" -In 8.83607 8.72415 7.9622 -0.001875 0.001611 -0.012451 -In 11.66118 11.66414 8.79219 -0.001438 0.000503 0.00261 -In 0.11122 8.80422 0.1448 0.000935 0.001576 -0.001166 -In 8.74059 0.05072 0.07759 0.000924 0.002306 -5.3e-5 -In 0.12367 8.82412 5.68818 0.001538 0.000257 6.0e-6 -In 11.58587 5.97679 8.84056 -0.001665 0.001616 0.003124 -In 8.80061 0.06459 5.78251 0.000955 0.002561 0.000724 -In 8.75745 5.74479 0.14302 -0.001452 -0.000841 -0.001426 -In 5.84008 0.01457 8.82969 0.0022 -0.001223 -0.000172 -In 5.80503 8.82111 0.07642 -0.002726 -0.001223 -0.001582 -In 8.73746 5.73036 5.68746 0.000207 -0.001895 0.00142 -In 5.78985 8.76142 5.78241 -0.001315 -0.00044 -0.000217 -In 5.89814 5.90114 8.79254 0.001397 0.00186 0.000754 -In 2.92671 8.78376 8.77867 -0.000345 -6.2e-5 0.00156 -In 8.77818 2.92799 8.77872 -0.001438 0.000953 -0.000482 -In 8.79177 8.77036 2.92327 -0.000131 0.001363 0.001959 -In 2.92348 0.03134 -0.00761 -0.0012 -0.003179 0.000323 -In 0.00662 2.94141 11.68109 -0.001233 -0.00331 -0.002812 -In 0.0154 0.05059 2.93647 0.000715 -0.000219 -5.3e-5 -In 2.91589 0.0181 5.8839 -0.003515 -5.0e-6 0.000743 -In 0.02167 2.94514 5.91104 -0.000481 -0.002572 0.000672 -In 2.91437 5.8477 11.68128 0.000937 0.003293 -0.002219 -In 0.01691 5.83696 2.94278 0.000965 0.001747 0.002613 -In 5.82327 2.93147 -0.00719 0.004619 -0.00072 0.000447 -In 5.8353 0.01876 2.93817 -0.000373 0.001805 0.002865 -In 2.91037 5.83351 5.9101 0.000912 -0.001194 0.002441 -In 5.83643 2.93883 5.88374 -1.3e-5 0.002695 0.000719 -In 5.80439 5.83906 2.93605 -0.000748 -0.002021 0.000676 -In 2.90236 2.95224 8.7892 -0.000339 0.001276 -0.000964 -In 2.97794 8.77947 2.9259 0.001863 0.000505 -0.000507 -In 8.78273 2.87608 2.92637 -0.001728 0.00181 -0.003458 -In 2.91859 2.93538 2.93314 0.000192 0.000863 0.0041 -P 9.35383 8.21314 10.25828 0.005188 -0.00529 0.0007 -P 10.26322 10.2763 10.45734 0.000885 -0.00233 -0.002215 -P 10.4051 7.15602 6.91574 0.000506 -0.000856 -0.001084 -P 7.21113 10.35081 7.15883 0.00055 -0.001072 0.001944 -P 7.28874 7.30179 10.45365 0.002204 -0.000735 -0.001123 -P 1.44909 10.23469 7.3145 -0.001418 0.001085 0.002412 -P 1.45432 7.35802 10.26284 0.000528 0.000934 -0.003842 -P 10.23654 1.45746 7.32342 0.001543 0.000151 0.00503 -P 10.26291 7.29913 1.50063 -0.002111 0.001512 0.002985 -P 7.31698 1.47686 10.25802 -0.001959 0.001367 -0.002395 -P 7.30522 10.25678 1.50758 0.001159 -0.000671 0.001941 -P 10.2505 10.27065 4.35439 0.001228 -0.000656 -0.002046 -P 10.20408 4.40069 10.26199 -0.001259 0.001758 -0.001333 -P 4.37786 10.24521 10.25782 -0.000852 -0.000246 -0.002073 -P 7.29156 7.3116 4.35413 -0.001589 -0.000615 -0.001089 -P 7.32707 4.40554 7.31427 -8.0e-6 0.000448 0.004142 -P 4.39754 7.32549 7.32338 -0.002371 -0.000593 0.005625 -P 1.44108 1.45051 10.22452 -0.001355 -0.002736 -0.001994 -P 1.5401 10.30334 1.54196 0.000807 0.001583 0.000689 -P 10.26628 1.48776 1.45739 0.001175 -0.000352 0.001865 -P 1.5516 7.28171 4.34042 -0.001458 2.4e-5 -0.00141 -P 1.40444 4.4512 7.39956 0.001101 -0.001498 0.001892 -P 7.28497 1.4912 4.39095 -0.000645 -0.000115 -0.00118 -P 4.3839 1.47088 7.34591 0.001598 -0.002797 0.001894 -P 7.25966 4.31492 1.54142 -0.000332 1.8e-5 0.00113 -P 4.36757 7.29633 1.45723 0.000251 -0.00166 0.000835 -P 10.28033 4.30256 4.34063 0.000362 -0.000465 -0.000457 -P 4.36306 10.27684 4.39092 -0.000763 -0.000249 -0.000547 -P 4.40457 4.41344 10.22443 0.000814 -0.000409 -0.002126 -P 1.46727 1.49112 4.42506 0.00122 0.001715 -0.004642 -P 1.4676 4.38723 1.44921 0.002165 -0.001936 0.002468 -P 4.37899 1.47547 1.46589 -0.002959 0.004138 0.000735 -P 4.36346 4.38686 4.42455 -0.000552 0.000851 -0.006926 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.59430604 stress="-0.74036 1.01475 -0.04834 1.01475 -0.74396 0.09988 -0.04834 0.09988 5.71276" pbc="T T T" -In 8.83659 8.72342 7.96171 -0.008561 0.008545 -0.018022 -In 11.66105 11.66403 8.79241 -0.001873 0.000675 0.003071 -In 0.11142 8.80421 0.14509 -0.000223 0.001233 -0.001563 -In 8.74043 0.05071 0.07739 0.000329 0.00156 0.000581 -In 0.124 8.82419 5.68788 0.000874 -0.000117 0.000185 -In 11.58595 5.97674 8.84028 -0.001219 0.001491 0.003797 -In 8.80054 0.06472 5.78274 0.000572 0.001744 0.001125 -In 8.75756 5.74455 0.14326 -0.001711 0.00036 -0.001323 -In 5.83994 0.01469 8.82976 0.002367 -0.001386 -0.000257 -In 5.80505 8.82135 0.07618 -0.002027 -0.000835 -0.000634 -In 8.7374 5.73004 5.68707 0.000421 -0.001248 0.002164 -In 5.78974 8.76151 5.78249 -0.00089 0.000165 0.000666 -In 5.8983 5.90132 8.79278 0.001346 0.002296 0.000698 -In 2.92664 8.78399 8.77871 -0.000566 -0.000806 0.002147 -In 8.778 2.92811 8.77882 -0.001031 0.000953 -4.9e-5 -In 8.79176 8.77035 2.92329 -0.000305 0.001811 0.001818 -In 2.92329 0.03152 -0.00767 -0.000818 -0.00323 0.001275 -In 0.00647 2.94147 11.68093 -0.000914 -0.003487 -0.002219 -In 0.01519 0.05044 2.9363 0.000983 6.5e-5 0.000558 -In 2.9155 0.01802 5.88411 -0.002877 0.000801 -0.000196 -In 0.02161 2.94491 5.91122 4.6e-5 -0.002912 0.000405 -In 2.91437 5.84777 11.68116 0.000427 0.003566 -0.001971 -In 0.01698 5.83678 2.94288 0.001059 0.001843 0.002397 -In 5.82313 2.93154 -0.00714 0.004785 -0.000624 0.000999 -In 5.83503 0.01897 2.93845 -0.000351 0.001277 0.002426 -In 2.91063 5.83368 5.91013 0.000687 -0.001912 0.003071 -In 5.83651 2.93908 5.88382 -0.000775 0.002623 0.000388 -In 5.80453 5.83927 2.93589 -0.000939 -0.002371 0.001079 -In 2.90255 2.95226 8.78917 -0.000342 0.000398 -0.001143 -In 2.97822 8.77936 2.92588 0.001755 0.000873 -0.001188 -In 8.78271 2.87584 2.92646 -0.001613 0.001166 -0.004554 -In 2.91843 2.9355 2.93317 0.000519 0.000855 0.004147 -P 9.35402 8.21295 10.2575 0.00679 -0.006799 0.006008 -P 10.26316 10.27598 10.45753 0.001156 -0.0024 -0.002072 -P 10.40542 7.15569 6.91509 0.001768 -0.002455 -0.001915 -P 7.21102 10.35088 7.15901 0.004876 -0.00543 0.002976 -P 7.28908 7.30186 10.45394 0.002169 -0.001149 -0.001398 -P 1.44889 10.23463 7.31465 -0.001787 0.001385 0.002334 -P 1.4543 7.35815 10.26281 -8.0e-6 0.000157 -0.004288 -P 10.23639 1.45749 7.3238 0.002078 -0.000131 0.004042 -P 10.26301 7.299 1.50076 -0.002486 0.002257 0.002935 -P 7.31684 1.47704 10.25806 -0.002281 0.00073 -0.002668 -P 7.30502 10.25699 1.50776 0.001579 -0.001059 0.001805 -P 10.25045 10.27066 4.35459 0.000838 -0.00028 -0.002934 -P 10.20402 4.40077 10.26197 -0.000774 0.002252 -0.002338 -P 4.37766 10.24536 10.25786 -0.000129 0.000381 -0.00244 -P 7.29153 7.31167 4.35429 -0.001688 -0.000609 -0.001955 -P 7.32714 4.40569 7.31436 -0.000605 0.000959 0.003914 -P 4.39754 7.32569 7.3237 -0.001801 -0.00142 0.004712 -P 1.44102 1.45061 10.2245 -0.001285 -0.002648 -0.002904 -P 1.54027 10.30338 1.54206 0.00087 0.001198 0.000935 -P 10.26622 1.48764 1.45714 0.000956 0.000166 0.002521 -P 1.55181 7.28162 4.34031 -0.00157 2.2e-5 -0.00153 -P 1.40465 4.45102 7.39944 0.000799 -0.000344 0.001822 -P 7.28488 1.49125 4.39113 -0.000248 -0.000258 -0.00128 -P 4.38394 1.47081 7.34567 0.001154 -0.002073 0.002851 -P 7.25966 4.31476 1.54155 -0.000147 0.000143 0.001027 -P 4.36776 7.29638 1.45694 -4.3e-5 -0.001588 0.001152 -P 10.2804 4.30224 4.34057 0.000667 -0.000318 -0.000448 -P 4.36283 10.27689 4.39114 -0.0003 -0.000352 -0.001057 -P 4.40459 4.41351 10.22446 0.001205 -0.00047 -0.002605 -P 1.46717 1.49102 4.42494 0.000526 0.001891 -0.004182 -P 1.46754 4.38725 1.44903 0.002329 -0.001929 0.002814 -P 4.37886 1.47557 1.4659 -0.0032 0.003998 0.001141 -P 4.36355 4.38701 4.42443 -0.000546 0.000798 -0.006852 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.54132459 stress="-0.63807 0.56265 -0.15095 0.56265 -0.62118 -0.16298 -0.15095 -0.16298 5.56521" pbc="T T T" -In 8.8204 8.74083 7.96644 0.059042 -0.050476 0.063124 -In 11.67808 11.67451 8.78204 -0.022036 -0.011506 -0.012256 -In 0.11859 8.81663 0.15897 -0.04099 -0.042516 -0.061062 -In 8.7639 0.05517 0.10108 -0.034906 -0.023075 -0.06573 -In 0.12336 8.81816 5.67304 -0.029896 0.030637 0.123838 -In 11.55883 6.00192 8.85713 0.058151 -0.072919 -0.059614 -In 8.79954 0.0808 5.75122 0.010206 -0.026931 0.109457 -In 8.74668 5.73819 0.15625 0.068978 0.05417 -0.091662 -In 5.8579 11.703 8.82828 -0.012875 0.017898 -0.037015 -In 5.79981 8.79818 0.10036 0.029635 0.036173 -0.078392 -In 8.74306 5.73129 5.6752 -0.043452 0.036873 0.126644 -In 5.7743 8.76106 5.75384 0.050422 -0.041534 0.127195 -In 5.88663 5.88364 8.78197 0.000541 0.017467 -0.006912 -In 2.92645 8.78306 8.77864 0.011578 -0.007076 -0.021526 -In 8.77962 2.92648 8.77955 0.006949 0.001154 -0.016662 -In 8.79391 8.7681 2.92891 -0.013198 0.007909 -0.01317 -In 2.93277 0.01852 0.00257 0.008596 0.011959 -0.048132 -In 0.00104 2.92997 11.70568 0.015716 0.023218 -0.070127 -In 0.01155 0.03636 2.93738 0.017048 0.038603 0.067073 -In 2.91999 0.01159 5.86565 -0.022556 0.053339 0.098951 -In 0.01601 2.93783 5.87962 0.09015 0.008869 0.154144 -In 2.91592 5.85482 11.70333 -0.003198 -0.033769 -0.078365 -In 0.0054 5.85062 2.94092 0.037502 -0.008019 -0.045241 -In 5.83763 2.92487 0.00132 -0.049358 -0.018096 -0.093568 -In 5.84474 0.01231 2.93281 0.026479 0.032651 -0.015013 -In 2.90184 5.83334 5.89083 0.008596 -0.077643 0.141118 -In 5.84403 2.9325 5.86627 -0.031106 0.012115 0.077124 -In 5.81596 5.84356 2.93947 -0.067771 0.008253 0.113234 -In 2.9074 2.94158 8.77918 -0.030639 0.073158 -0.040455 -In 2.96872 8.77619 2.93678 0.052517 0.017895 0.100673 -In 8.77713 2.90852 2.9265 0.028244 0.052752 0.076892 -In 2.92586 2.93665 2.9203 0.001507 0.00852 0.045051 -P 9.32302 8.23846 10.27631 0.016425 -0.015597 -0.098296 -P 10.28958 10.29541 10.46073 -0.065309 -0.028069 0.020512 -P 10.39102 7.17011 6.91206 0.001431 0.016958 0.098885 -P 7.20746 10.3536 7.11686 -0.021159 0.042152 0.072047 -P 7.26547 7.27107 10.46107 0.030757 0.082916 -0.002815 -P 1.45267 10.23018 7.29872 0.003472 0.008674 0.037299 -P 1.45493 7.36349 10.27308 0.011189 -0.012334 0.008202 -P 10.23511 1.45658 7.31057 0.016595 0.012063 0.015162 -P 10.25599 7.30415 1.50405 0.011233 0.010468 -0.096548 -P 7.32841 1.46577 10.26417 0.005558 0.002725 0.005881 -P 7.31324 10.24731 1.51376 -0.006314 0.016194 -0.086669 -P 10.24651 10.26301 4.35505 0.035723 0.040574 -0.024838 -P 10.20056 4.39611 10.27591 0.011077 -0.010533 0.008729 -P 4.38906 10.23223 10.26313 -0.009277 0.001647 0.016576 -P 7.29822 7.31434 4.35416 -0.034067 -0.02338 -0.012293 -P 7.33293 4.40161 7.30055 -0.016737 -0.012496 0.036139 -P 4.39533 7.32537 7.31013 -0.02478 -0.022236 0.019108 -P 1.448 1.44698 10.23777 -0.003106 0.021879 7.7e-5 -P 1.55254 10.29889 1.56697 -0.074263 0.065974 -0.158902 -P 10.25536 1.50145 1.5052 0.099194 -0.063548 -0.204108 -P 1.54059 7.27758 4.33339 0.046376 0.021478 0.011879 -P 1.38478 4.45453 7.39115 0.052079 -0.022478 0.056798 -P 7.29246 1.50698 4.363 -0.062479 -0.068564 0.069122 -P 4.39993 1.45305 7.33212 -0.043555 0.053473 0.075441 -P 7.24579 4.32366 1.55215 0.057601 -0.046993 -0.077169 -P 4.36122 7.29624 1.4968 0.001326 -0.032908 -0.161399 -P 10.28927 4.32281 4.33702 -0.075805 -0.102659 -0.0428 -P 4.36517 10.28531 4.37852 -0.035751 -0.054074 -0.043478 -P 4.40366 4.40724 10.23826 -0.04029 -0.010658 -0.027561 -P 1.47553 1.4838 4.40697 -0.023795 0.028764 0.021664 -P 1.45799 4.39542 1.46457 0.037036 -0.040368 -0.072021 -P 4.39083 1.4695 1.46869 -0.042506 0.014352 -0.036248 -P 4.37047 4.38679 4.4171 -0.037754 -0.003445 0.002011 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.56493861 stress="-0.67218 0.74345 -0.03526 0.74345 -0.67038 -0.06456 -0.03526 -0.06456 5.73679" pbc="T T T" -In 8.82317 8.7385 7.96876 -0.009389 0.018362 0.008694 -In 11.67691 11.6741 8.78132 -0.022147 -0.012193 0.019067 -In 0.11638 8.8143 0.1558 -0.026449 -0.025827 -0.055539 -In 8.76215 0.05437 0.09791 -0.03433 -0.015859 -0.05795 -In 0.12169 8.81983 5.68 -0.012878 0.011499 0.070151 -In 11.56228 5.99764 8.85365 0.057108 -0.063465 -0.014533 -In 8.79994 0.07936 5.75741 0.009991 -0.025495 0.069909 -In 8.7506 5.74138 0.15121 0.031699 0.028198 -0.061333 -In 5.85713 11.704 8.82623 -0.020176 0.023197 0.002803 -In 5.80106 8.80008 0.09646 0.016646 0.034698 -0.060892 -In 8.74071 5.73342 5.68251 -0.007437 0.013188 0.068356 -In 5.77711 8.75895 5.76121 0.028038 -0.010766 0.074341 -In 5.88645 5.88461 8.78153 0.003854 0.018483 0.01915 -In 2.92723 8.78263 8.77741 0.005065 -0.003797 0.004238 -In 8.77998 2.92656 8.7785 0.007613 -0.003145 0.005286 -In 8.79326 8.76855 2.9259 -0.007425 0.007838 0.006863 -In 2.93284 0.01909 3.0e-5 0.006506 0.020789 -0.0454 -In 0.00175 2.93156 11.70185 0.028421 0.014296 -0.063621 -In 0.01289 0.03918 2.93819 0.015479 0.031705 0.048693 -In 2.91852 0.01482 5.87141 -0.000773 0.029293 0.047718 -In 0.02204 2.93904 5.8894 0.032301 0.007137 0.07135 -In 2.91581 5.85281 11.69922 -0.00898 -0.030518 -0.066721 -In 0.00747 5.85031 2.93607 0.024086 -0.019338 -1.5e-5 -In 5.83445 2.92326 -0.00386 -0.029501 -0.000901 -0.059311 -In 5.84624 0.01424 2.93018 -0.000833 0.01033 -0.00013 -In 2.90254 5.82856 5.8985 -0.002118 -0.036788 0.080104 -In 5.842 2.93306 5.8704 -0.028281 0.006426 0.050904 -In 5.81146 5.84369 2.94291 -0.035178 -0.011799 0.057355 -In 2.9047 2.94684 8.77578 -0.010272 0.016108 0.0234 -In 2.97029 8.77724 2.93774 0.029911 0.013954 0.038214 -In 8.77871 2.90696 2.92832 0.009207 0.001112 0.025813 -In 2.92539 2.93673 2.92229 0.000971 0.00479 0.026723 -P 9.32419 8.23735 10.2717 0.032585 -0.023722 -0.026113 -P 10.28569 10.29332 10.46187 -0.044187 -0.02399 -0.013838 -P 10.39094 7.17115 6.91756 0.019773 -0.015522 0.053518 -P 7.20667 10.35547 7.12088 0.013332 -0.004989 0.07591 -P 7.26766 7.27583 10.46101 0.024309 0.054602 -0.031802 -P 1.45299 10.23061 7.30064 0.003079 0.012914 0.047259 -P 1.45552 7.36285 10.27347 0.002056 -0.017578 -0.02511 -P 10.23593 1.45721 7.31129 0.017693 0.012401 0.025985 -P 10.25648 7.30469 1.49883 0.009414 0.009199 -0.053455 -P 7.32867 1.46602 10.26442 -0.003586 -0.000631 -0.0246 -P 7.31288 10.24812 1.50903 -0.006428 0.014093 -0.054433 -P 10.24799 10.26471 4.35611 0.016975 0.026941 -0.029096 -P 10.2014 4.39529 10.27659 0.013814 0.000793 -0.034256 -P 4.38857 10.2323 10.26384 -0.005512 0.011274 -0.01582 -P 7.29686 7.31348 4.35581 -0.018341 -0.00955 -0.018779 -P 7.33226 4.40087 7.30259 -0.024556 -0.008569 0.043247 -P 4.39386 7.32418 7.31102 -0.014347 -0.024179 0.030772 -P 1.44772 1.44783 10.23781 0.005539 0.026196 -0.037653 -P 1.54833 10.30231 1.55809 -0.035099 0.014314 -0.078636 -P 10.26046 1.49778 1.4938 0.040995 -0.022271 -0.106047 -P 1.54203 7.27762 4.33753 0.028523 0.012231 0.010009 -P 1.38807 4.45142 7.39409 0.02309 0.023061 0.054013 -P 7.28899 1.5028 4.36882 -0.02324 -0.02981 0.038626 -P 4.39728 1.45615 7.33603 -0.034941 0.047179 0.06605 -P 7.2473 4.32362 1.54616 0.042257 -0.03579 -0.034659 -P 4.36246 7.2937 1.48685 -0.015858 5.3e-5 -0.083118 -P 10.2869 4.31933 4.33863 -0.028142 -0.050446 -0.006751 -P 4.36561 10.28422 4.37989 -0.018373 -0.031205 -0.018398 -P 4.40154 4.40694 10.23689 -0.024771 -0.005821 -0.051417 -P 1.47541 1.48655 4.40954 -0.022676 0.015505 0.026713 -P 1.46011 4.39309 1.46026 0.03113 -0.029803 -0.048166 -P 4.38893 1.47055 1.46657 -0.035235 0.010941 -0.020764 -P 4.36729 4.3863 4.41959 -0.019999 -0.009335 0.007123 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.57485596 stress="-0.67395 0.9408 0.09571 0.9408 -0.68864 0.04639 0.09571 0.04639 5.95281" pbc="T T T" -In 8.82638 8.73581 7.97146 -0.08932 0.098811 -0.05613 -In 11.67555 11.67362 8.78049 -0.022217 -0.012923 0.055117 -In 0.11382 8.8116 0.15212 -0.009248 -0.006282 -0.04947 -In 8.76011 0.05345 0.09424 -0.03382 -0.007266 -0.049143 -In 0.11975 8.82176 5.68807 0.006208 -0.0103 0.00868 -In 11.56628 5.99268 8.84963 0.055445 -0.052221 0.037963 -In 8.80041 0.0777 5.76459 0.009998 -0.023949 0.024505 -In 8.75515 5.74508 0.14537 -0.011371 -0.001584 -0.026406 -In 5.85623 11.70517 8.82386 -0.029004 0.02975 0.048959 -In 5.80252 8.80228 0.09194 0.001541 0.033066 -0.040964 -In 8.73799 5.73588 5.69099 0.03327 -0.013221 0.001878 -In 5.78036 8.75649 5.76976 0.003011 0.023768 0.014525 -In 5.88625 5.88573 8.78102 0.007599 0.019576 0.04911 -In 2.92813 8.78212 8.77597 -0.002445 1.8e-5 0.034008 -In 8.78038 2.92667 8.77728 0.008463 -0.00815 0.030737 -In 8.7925 8.76907 2.92241 -0.000847 0.007727 0.029488 -In 2.93292 0.01974 -0.00292 0.004333 0.031114 -0.0425 -In 0.00258 2.93339 11.69741 0.043409 0.004183 -0.056031 -In 0.01445 0.04245 2.93914 0.013479 0.023951 0.027123 -In 2.91682 0.01857 5.8781 0.023545 0.002383 -0.010681 -In 0.02904 2.94045 5.90075 -0.036188 0.002283 -0.025785 -In 2.91568 5.85047 11.69445 -0.016033 -0.026726 -0.05311 -In 0.00988 5.84996 2.93045 0.009327 -0.031728 0.050847 -In 5.83076 2.92138 -0.00987 -0.006945 0.018716 -0.02001 -In 5.84797 0.01647 2.92714 -0.031795 -0.014941 0.016634 -In 2.90336 5.82303 5.90739 -0.013398 0.011034 0.009351 -In 5.83965 2.93371 5.8752 -0.025087 -0.000188 0.020731 -In 5.80625 5.84383 2.94691 0.001342 -0.033109 -0.006841 -In 2.90156 2.95294 8.77184 0.015921 -0.052108 0.099603 -In 2.97211 8.77845 2.93884 0.00438 0.008578 -0.031817 -In 8.78055 2.90515 2.93043 -0.01396 -0.056287 -0.032398 -In 2.92485 2.93683 2.92459 0.000284 0.000526 0.005557 -P 9.32555 8.23606 10.26636 0.051712 -0.033467 0.060105 -P 10.28118 10.2909 10.46319 -0.01963 -0.01977 -0.053466 -P 10.39085 7.17234 6.92394 0.041885 -0.054011 0.000347 -P 7.20576 10.35764 7.12555 0.052861 -0.059423 0.079677 -P 7.27021 7.28134 10.46095 0.017282 0.021562 -0.065135 -P 1.45335 10.2311 7.30287 0.002791 0.017916 0.058868 -P 1.45621 7.36211 10.27392 -0.008413 -0.023642 -0.063815 -P 10.23687 1.45794 7.31213 0.019098 0.012999 0.038273 -P 10.25706 7.30532 1.49277 0.007205 0.007601 -0.003116 -P 7.32896 1.4663 10.26472 -0.014226 -0.004349 -0.060041 -P 7.31246 10.24907 1.50355 -0.006651 0.011672 -0.016817 -P 10.2497 10.26668 4.35735 -0.0044 0.011419 -0.033651 -P 10.20237 4.39434 10.27739 0.01683 0.013903 -0.084491 -P 4.388 10.23238 10.26467 -0.001316 0.022434 -0.053531 -P 7.29528 7.31247 4.35771 -0.000487 0.006182 -0.025935 -P 7.33148 4.40002 7.30495 -0.033734 -0.004144 0.051539 -P 4.39215 7.32281 7.31205 -0.002258 -0.02635 0.044118 -P 1.4474 1.44883 10.23786 0.015597 0.031099 -0.081468 -P 1.54345 10.30627 1.54778 0.007983 -0.043191 0.012808 -P 10.26638 1.49353 1.48057 -0.02351 0.022374 0.005964 -P 1.5437 7.27766 4.34234 0.008091 0.001527 0.007526 -P 1.39189 4.44781 7.39751 -0.012296 0.078777 0.049774 -P 7.28496 1.49795 4.37557 0.020957 0.014012 0.004397 -P 4.3942 1.45975 7.34056 -0.024816 0.039775 0.055336 -P 7.24905 4.32358 1.53921 0.025068 -0.023892 0.013572 -P 4.36391 7.29076 1.47531 -0.033827 0.03686 0.007141 -P 10.28416 4.31529 4.3405 0.02669 0.009429 0.035159 -P 4.36613 10.28296 4.38148 0.00171 -0.004901 0.010139 -P 4.39908 4.40658 10.23531 -0.006595 -0.000556 -0.079316 -P 1.47526 1.48975 4.41251 -0.021628 0.000319 0.032699 -P 1.46258 4.39038 1.45527 0.024431 -0.01767 -0.020486 -P 4.38672 1.47177 1.46411 -0.026732 0.007035 -0.002835 -P 4.3636 4.38572 4.42248 0.000449 -0.016031 0.013132 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.58403784 stress="-0.66957 1.10151 0.06519 1.10151 -0.68427 0.04331 0.06519 0.04331 5.6932" pbc="T T T" -In 8.8218 8.7412 7.96884 0.048726 -0.044019 0.029252 -In 11.67359 11.6726 8.78375 -0.017533 -0.010552 0.037929 -In 0.11226 8.81017 0.14753 0.010083 -0.00226 -0.033919 -In 8.75715 0.05262 0.08967 -0.011917 0.002622 -0.030896 -In 0.11942 8.82182 5.69168 0.007306 -0.004664 -0.0029 -In 11.57139 5.98742 8.85057 0.027242 -0.016288 0.01459 -In 8.80123 0.07551 5.76888 0.01149 -0.009303 0.008723 -In 8.75613 5.74637 0.14145 -0.015084 -0.014308 -0.012185 -In 5.85401 2.0e-5 8.82614 -0.024087 0.023157 0.018626 -In 5.80317 8.80525 0.08757 -0.005527 0.010273 -0.02369 -In 8.73912 5.73595 5.69431 0.012278 -0.015079 -0.003375 -In 5.78178 8.75711 5.77393 -0.007211 0.006979 0.002153 -In 5.88666 5.88743 8.78401 0.013839 0.017382 0.031524 -In 2.92831 8.78194 8.77764 -0.003075 -0.003011 0.015253 -In 8.78109 2.92617 8.77881 0.001165 -0.00327 0.007113 -In 8.79216 8.76976 2.92301 4.7e-5 0.004856 0.007925 -In 2.93323 0.02201 -0.00679 -0.015317 0.0166 -0.022884 -In 0.00571 2.93436 11.6921 0.019197 0.001067 -0.035204 -In 0.01591 0.04524 2.94125 0.008854 0.012638 -0.009513 -In 2.91771 0.02014 5.87993 0.02007 -0.007483 -0.003434 -In 0.02933 2.94113 5.90336 -0.031033 0.019981 -0.010758 -In 2.9146 5.84786 11.68921 -0.002844 -0.006977 -0.031002 -In 0.01139 5.84776 2.93163 0.006492 -0.019439 0.035747 -In 5.82892 2.92189 -0.01344 -0.000398 0.022784 -0.002424 -In 5.84657 0.01635 2.92707 -0.023945 -0.008173 0.012729 -In 2.90281 5.82165 5.91135 -0.008888 0.026693 -0.01331 -In 5.83713 2.93394 5.87835 -0.006416 -0.003596 0.01475 -In 5.80437 5.84173 2.94797 0.004306 -0.020448 -0.037724 -In 2.90141 2.95187 8.77681 -0.001604 -0.020134 0.054472 -In 2.97308 8.77947 2.9372 -0.011402 -0.003215 -0.025544 -In 8.78034 2.90081 2.92913 0.006169 -0.03571 -0.016338 -In 2.92466 2.9369 2.92582 -0.007707 -0.005665 0.003485 -P 9.32942 8.23341 10.26824 0.031357 -0.021591 -0.022229 -P 10.27821 10.2887 10.46022 -0.020841 -0.004209 -0.043074 -P 10.39353 7.16929 6.92637 -0.000698 -0.003999 0.029507 -P 7.20885 10.3546 7.13248 -0.03226 0.02785 0.03546 -P 7.27229 7.28482 10.4567 0.008958 0.02214 -0.047162 -P 1.45367 10.23245 7.30753 0.002063 0.016273 0.030922 -P 1.45593 7.3603 10.26995 -0.005096 -0.011455 -0.034759 -P 10.23847 1.45906 7.31493 0.008784 -0.000689 0.028631 -P 10.25774 7.30605 1.49028 0.007176 -0.008865 0.026756 -P 7.32814 1.46613 10.26093 -0.014988 0.00807 -0.031647 -P 7.31187 10.25018 1.50039 -0.007018 0.00693 0.007632 -P 10.25006 10.26817 4.35563 0.000538 -0.000292 -0.006917 -P 10.20383 4.39488 10.27221 0.008276 0.006827 -0.041403 -P 4.3877 10.23387 10.26152 -0.007768 0.018335 -0.033635 -P 7.29465 7.31249 4.35675 0.001962 -0.001778 -0.005158 -P 7.32899 4.39942 7.30918 -0.015525 0.003193 0.02794 -P 4.39135 7.32058 7.3153 0.009543 -0.002798 0.028137 -P 1.44829 1.45122 10.2326 0.002068 -0.002257 -0.043957 -P 1.54213 10.30497 1.54473 0.010107 -0.018833 0.013182 -P 10.26709 1.49337 1.47597 -0.016873 0.013735 0.004034 -P 1.54486 7.27777 4.34464 0.01057 0.00732 -0.00405 -P 1.39253 4.45156 7.40203 -0.000931 0.014834 0.02661 -P 7.2848 1.49703 4.3784 0.012638 0.006333 0.00911 -P 4.39143 1.46368 7.34587 -0.011026 0.008577 0.022602 -P 7.25133 4.32201 1.53747 0.005383 -0.009946 0.009081 -P 4.36226 7.29204 1.47141 -0.011356 0.015735 0.00705 -P 10.28486 4.31437 4.34349 0.005125 -0.003035 0.004984 -P 4.36643 10.28216 4.38273 0.003158 0.002476 0.020123 -P 4.39772 4.40641 10.22957 0.013295 0.003615 -0.035188 -P 1.47381 1.49097 4.41575 0.000375 0.00268 0.02473 -P 1.46509 4.38821 1.45206 0.006418 -0.002706 -0.000364 -P 4.38415 1.47269 1.46299 -0.00555 0.0043 -0.000357 -P 4.36224 4.38447 4.42442 -0.001144 -0.008207 0.014234 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.58531663 stress="-0.65409 1.18562 0.04876 1.18562 -0.66957 0.04132 0.04876 0.04132 5.56397" pbc="T T T" -In 8.81934 8.74409 7.96743 0.124172 -0.122024 0.075185 -In 11.67255 11.67205 8.7855 -0.014945 -0.009231 0.028718 -In 0.11142 8.8094 0.14506 0.020591 -5.9e-5 -0.02543 -In 8.75557 0.05218 0.08721 -0.000141 0.007881 -0.021162 -In 0.11925 8.82185 5.69362 0.007958 -0.001686 -0.009177 -In 11.57413 5.9846 8.85107 0.011558 0.003584 0.002457 -In 8.80168 0.07434 5.77119 0.012388 -0.001435 0.000172 -In 8.75665 5.74706 0.13935 -0.017067 -0.021203 -0.004449 -In 5.85281 0.00129 8.82737 -0.021484 0.01962 0.002298 -In 5.80352 8.80685 0.08523 -0.009299 -0.001947 -0.014447 -In 8.73973 5.73599 5.6961 0.001098 -0.016122 -0.006321 -In 5.78254 8.75744 5.77617 -0.012725 -0.002038 -0.004659 -In 5.88689 5.88834 8.78562 0.017222 0.016167 0.022089 -In 2.92841 8.78184 8.77853 -0.003412 -0.004644 0.005259 -In 8.78146 2.92591 8.77963 -0.002745 -0.000672 -0.005528 -In 8.79198 8.77014 2.92333 0.000534 0.003347 -0.003536 -In 2.9334 0.02323 -0.00886 -0.025781 0.008892 -0.012344 -In 0.00739 2.93488 11.68925 0.006206 -0.000554 -0.023919 -In 0.01669 0.04674 2.94239 0.006249 0.006487 -0.029201 -In 2.91818 0.02098 5.88091 0.018242 -0.012761 0.000402 -In 0.02949 2.9415 5.90476 -0.02838 0.029415 -0.002822 -In 2.91401 5.84646 11.6864 0.004124 0.003598 -0.019105 -In 0.0122 5.84659 2.93226 0.005001 -0.012904 0.027822 -In 5.82793 2.92216 -0.01535 0.003112 0.024974 0.007075 -In 5.84581 0.01628 2.92704 -0.01978 -0.004613 0.010666 -In 2.90251 5.82092 5.91348 -0.006426 0.035166 -0.02558 -In 5.83578 2.93407 5.88004 0.003577 -0.005418 0.011554 -In 5.80336 5.84061 2.94855 0.006056 -0.013674 -0.054194 -In 2.90133 2.95129 8.77948 -0.010843 -0.00284 0.030136 -In 2.9736 8.78001 2.93632 -0.019813 -0.009508 -0.022259 -In 8.78022 2.89849 2.92843 0.016757 -0.024852 -0.007907 -In 2.92456 2.93694 2.92648 -0.011991 -0.008974 0.002314 -P 9.3315 8.23198 10.26925 0.020421 -0.015323 -0.06522 -P 10.27661 10.28752 10.45862 -0.021637 0.004076 -0.037644 -P 10.39497 7.16765 6.92768 -0.023149 0.022506 0.044643 -P 7.2105 10.35297 7.13619 -0.079811 0.076527 0.010962 -P 7.2734 7.28669 10.45441 0.004635 0.022603 -0.037729 -P 1.45384 10.23317 7.31003 0.001688 0.015386 0.015972 -P 1.45577 7.35933 10.26782 -0.003265 -0.004812 -0.019068 -P 10.23933 1.45966 7.31643 0.003263 -0.008058 0.023483 -P 10.25811 7.30644 1.48894 0.007052 -0.017636 0.042695 -P 7.32771 1.46604 10.2589 -0.015284 0.01477 -0.016364 -P 7.31155 10.25078 1.49869 -0.007251 0.0044 0.020746 -P 10.25026 10.26896 4.35471 0.003101 -0.006509 0.007396 -P 10.20461 4.39518 10.26943 0.003576 0.002956 -0.01816 -P 4.38754 10.23466 10.25982 -0.011256 0.016064 -0.022913 -P 7.29432 7.3125 4.35623 0.003257 -0.005982 0.005941 -P 7.32766 4.39911 7.31145 -0.005771 0.007052 0.015348 -P 4.39093 7.31938 7.31704 0.015855 0.009859 0.019602 -P 1.44877 1.4525 10.22977 -0.005614 -0.020577 -0.023599 -P 1.54142 10.30426 1.54309 0.011278 -0.005837 0.013433 -P 10.26747 1.49329 1.4735 -0.013331 0.009139 0.003101 -P 1.54548 7.27784 4.34588 0.011885 0.010378 -0.01021 -P 1.39287 4.45357 7.40445 0.005566 -0.019815 0.013815 -P 7.28471 1.49653 4.37992 0.008203 0.002252 0.01157 -P 4.38995 1.4658 7.34871 -0.003482 -0.008255 0.004859 -P 7.25256 4.32117 1.53654 -0.005137 -0.002541 0.006641 -P 4.36137 7.29273 1.46932 0.000563 0.00452 0.006977 -P 10.28523 4.31388 4.34509 -0.006263 -0.009583 -0.01106 -P 4.3666 10.28174 4.38341 0.003932 0.006439 0.025448 -P 4.397 4.40632 10.22649 0.024139 0.006063 -0.011418 -P 1.47303 1.49163 4.41749 0.012209 0.003926 0.020458 -P 1.46644 4.38705 1.45033 -0.003157 0.005231 0.010391 -P 4.38277 1.47318 1.4624 0.005768 0.002826 0.000961 -P 4.36151 4.38379 4.42547 -0.001994 -0.004016 0.014838 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.58862993 stress="-0.76725 1.14293 -0.09754 1.14293 -0.77674 0.10257 -0.09754 0.10257 5.69419" pbc="T T T" -In 8.82588 8.73813 7.97147 -0.020368 0.019042 -0.029924 -In 11.67046 11.67086 8.78926 -0.009125 -0.007564 -0.002655 -In 0.11208 8.80866 0.14085 0.004395 0.001718 -0.00453 -In 8.75402 0.05233 0.08332 -0.004191 0.009205 -0.004717 -In 0.11965 8.82176 5.69483 0.007106 0.004401 -0.000481 -In 11.57761 5.98212 8.85174 -0.003484 0.009772 -0.017826 -In 8.80299 0.07311 5.77343 0.000597 -0.002849 0.010209 -In 8.75594 5.74621 0.137 -0.008359 -0.004366 -0.000142 -In 5.85012 0.00393 8.82872 -0.01743 0.018431 -0.008617 -In 5.80319 8.80825 0.08193 -0.00856 0.000784 -0.004456 -In 8.7404 5.73487 5.69737 -0.010662 -0.008386 -0.001001 -In 5.78236 8.75761 5.778 0.003615 -0.004827 0.006138 -In 5.88834 5.89038 8.78875 0.01525 0.012201 -0.003425 -In 2.92826 8.7814 8.77977 -0.000705 7.1e-5 -0.014255 -In 8.78163 2.92561 8.78003 -0.006621 0.001731 -0.019401 -In 8.79184 8.77074 2.92338 -0.001566 -0.000495 -0.005154 -In 2.93171 0.02504 -0.01176 -0.017313 -0.003272 0.007264 -In 0.00945 2.93534 11.68478 -0.006928 -0.00032 -0.003054 -In 0.0179 0.04865 2.94139 0.002464 0.001281 -0.021432 -In 2.91995 0.02088 5.88189 0.005607 -0.009655 0.011878 -In 0.02761 2.94397 5.90592 -0.013587 0.016387 0.015135 -In 2.91375 5.84536 11.68231 0.01101 0.008573 0.001731 -In 0.01335 5.84452 2.93486 0.006122 -0.003832 0.01253 -In 5.8272 2.92421 -0.01669 0.005547 0.011747 0.013482 -In 5.84366 0.01589 2.92777 -0.006357 0.006844 0.012985 -In 2.90175 5.82273 5.91369 0.004484 0.025257 -0.008254 -In 5.83474 2.9338 5.88251 0.010796 -0.004633 0.009437 -In 5.80282 5.83854 2.94521 0.001891 -0.002039 -0.026763 -In 2.90048 2.95053 8.78422 -0.00392 0.011773 -0.010101 -In 2.97268 8.77986 2.93386 -0.000551 0.003212 0.0023 -In 8.78131 2.89445 2.92719 0.002909 -0.004315 0.008671 -In 2.9236 2.93633 2.92728 -0.006704 -0.007973 0.005619 -P 9.33497 8.22951 10.26554 0.026472 -0.027272 0.037234 -P 10.27351 10.28668 10.45438 -0.008544 -0.003632 -0.010509 -P 10.3947 7.16769 6.93214 0.022759 -0.019731 -0.013159 -P 7.20637 10.35689 7.14058 0.017785 -0.018088 0.019896 -P 7.27481 7.29011 10.4495 0.012966 0.011961 -0.006841 -P 1.45413 10.23497 7.31359 -0.00422 0.00433 -0.005533 -P 1.45539 7.35804 10.26439 0.005341 0.00296 0.005896 -P 10.24039 1.45966 7.31957 0.000987 -0.008897 0.004659 -P 10.25897 7.30555 1.49072 0.008575 -0.019874 0.02469 -P 7.32619 1.46701 10.25577 -0.013252 0.022045 0.013788 -P 7.31072 10.25167 1.49854 -0.00584 0.002607 0.013231 -P 10.25067 10.26927 4.35435 0.010476 -0.004215 0.010022 -P 10.20562 4.39567 10.26544 -0.005057 -0.000808 0.013278 -P 4.38658 10.23659 10.25654 -0.016913 0.007955 0.009001 -P 7.29423 7.31209 4.35616 -0.004188 -0.012464 0.006484 -P 7.32596 4.3993 7.31475 0.007113 0.010148 -0.003017 -P 4.39166 7.31893 7.32013 0.009555 0.011695 0.002392 -P 1.44883 1.45226 10.22535 -0.018528 -0.026874 0.013693 -P 1.54154 10.30317 1.54247 0.000744 0.012033 -0.008136 -P 10.26688 1.49386 1.47133 0.007195 -0.004223 -0.021007 -P 1.54693 7.27864 4.34634 -0.002066 0.010053 -0.012868 -P 1.39361 4.45409 7.40779 0.014637 -0.030242 -0.01293 -P 7.28522 1.49622 4.38222 0.001447 -0.001807 0.002934 -P 4.38826 1.46725 7.35181 -0.006185 -0.006793 -0.010094 -P 7.25338 4.32018 1.53611 0.001471 -0.007202 0.001242 -P 4.36056 7.29372 1.4678 0.008185 -0.008621 -0.011634 -P 10.28514 4.31272 4.34585 -0.019446 -0.010014 -0.022443 -P 4.36704 10.28179 4.38589 -0.013526 -0.01042 -0.000183 -P 4.39803 4.40666 10.22269 0.020286 0.008991 0.018576 -P 1.47315 1.49255 4.42064 0.005323 -0.000131 0.010468 -P 1.46752 4.3863 1.44941 -0.009886 0.010595 0.00726 -P 4.38185 1.47385 1.46189 0.007762 0.000703 -0.005727 -P 4.36066 4.38285 4.42754 0.003206 0.007331 -0.001857 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.5886298 stress="-0.76528 1.14301 -0.09727 1.14301 -0.77476 0.10238 -0.09727 0.10238 5.69631" pbc="T T T" -In 8.82589 8.73812 7.97147 -0.020453 0.019131 -0.030002 -In 11.67046 11.67086 8.78926 -0.009161 -0.007584 -0.002617 -In 0.11209 8.80866 0.14085 0.004388 0.00171 -0.004578 -In 8.75402 0.05233 0.08332 -0.004223 0.009207 -0.004774 -In 0.11965 8.82176 5.69483 0.007124 0.004406 -0.000422 -In 11.57761 5.98212 8.85174 -0.003426 0.009728 -0.01784 -In 8.803 0.07311 5.77344 0.00061 -0.002872 0.010272 -In 8.75593 5.74621 0.13699 -0.008362 -0.004364 -0.0002 -In 5.85012 0.00393 8.82872 -0.017491 0.018493 -0.008597 -In 5.80319 8.80825 0.08192 -0.008559 0.000816 -0.004509 -In 8.7404 5.73487 5.69737 -0.010658 -0.008409 -0.000962 -In 5.78236 8.75761 5.778 0.003624 -0.004823 0.006196 -In 5.88834 5.89038 8.78876 0.015286 0.012251 -0.003381 -In 2.92826 8.7814 8.77978 -0.000713 5.1e-5 -0.014202 -In 8.78163 2.92561 8.78003 -0.006609 0.001698 -0.019364 -In 8.79184 8.77074 2.92339 -0.001562 -0.000505 -0.005154 -In 2.93171 0.02504 -0.01176 -0.017337 -0.003244 0.007221 -In 0.00946 2.93534 11.68478 -0.006905 -0.000309 -0.003114 -In 0.0179 0.04865 2.94139 0.002498 0.001331 -0.021459 -In 2.91995 0.02088 5.88189 0.005653 -0.009649 0.011933 -In 0.0276 2.94397 5.90592 -0.0136 0.016409 0.015173 -In 2.91375 5.84536 11.6823 0.011012 0.008558 0.001673 -In 0.01335 5.84452 2.93487 0.006146 -0.003858 0.012555 -In 5.8272 2.92422 -0.0167 0.005531 0.011789 0.013443 -In 5.84366 0.01589 2.92777 -0.006408 0.006847 0.013002 -In 2.90175 5.82273 5.91369 0.004482 0.025292 -0.008227 -In 5.83473 2.9338 5.88251 0.010768 -0.004634 0.009508 -In 5.80282 5.83854 2.9452 0.001881 -0.002062 -0.026799 -In 2.90048 2.95053 8.78423 -0.003933 0.011769 -0.010045 -In 2.97268 8.77986 2.93386 -0.000552 0.003224 0.002273 -In 8.78131 2.89445 2.92718 0.002906 -0.004354 0.008669 -In 2.9236 2.93633 2.92728 -0.006721 -0.007986 0.005636 -P 9.33497 8.2295 10.26554 0.026478 -0.02728 0.037337 -P 10.27351 10.28668 10.45438 -0.008529 -0.00364 -0.010496 -P 10.3947 7.16769 6.93215 0.022806 -0.019773 -0.01322 -P 7.20637 10.3569 7.14058 0.01788 -0.018175 0.019894 -P 7.27482 7.29012 10.4495 0.012981 0.011953 -0.006821 -P 1.45413 10.23498 7.3136 -0.004222 0.004314 -0.005552 -P 1.45539 7.35804 10.26439 0.00535 0.002965 0.005912 -P 10.24039 1.45966 7.31957 0.000978 -0.008895 0.004643 -P 10.25897 7.30555 1.49072 0.008571 -0.019875 0.024671 -P 7.32619 1.46701 10.25576 -0.013251 0.022054 0.013811 -P 7.31072 10.25167 1.49854 -0.005842 0.002607 0.013217 -P 10.25067 10.26927 4.35435 0.010476 -0.004208 0.010028 -P 10.20562 4.39567 10.26544 -0.005062 -0.000816 0.013301 -P 4.38658 10.23659 10.25653 -0.016919 0.007952 0.009027 -P 7.29423 7.31209 4.35616 -0.004191 -0.012461 0.006481 -P 7.32596 4.3993 7.31475 0.007131 0.01015 -0.003033 -P 4.39166 7.31893 7.32014 0.009551 0.011706 0.002376 -P 1.44883 1.45226 10.22534 -0.018539 -0.026874 0.013724 -P 1.54154 10.30317 1.54246 0.000737 0.012051 -0.008169 -P 10.26688 1.49386 1.47133 0.007216 -0.004237 -0.021039 -P 1.54693 7.27864 4.34634 -0.002078 0.01005 -0.012869 -P 1.39361 4.45409 7.40779 0.01464 -0.030243 -0.012953 -P 7.28522 1.49622 4.38222 0.001442 -0.001812 0.002927 -P 4.38826 1.46725 7.35181 -0.006187 -0.006791 -0.010101 -P 7.25338 4.32018 1.53611 0.001471 -0.007207 0.001222 -P 4.36056 7.29372 1.4678 0.008193 -0.008631 -0.011667 -P 10.28514 4.31272 4.34585 -0.01945 -0.010016 -0.022445 -P 4.36704 10.28179 4.38589 -0.013543 -0.010434 -0.000207 -P 4.39803 4.40666 10.22269 0.020282 0.008997 0.018601 -P 1.47315 1.49255 4.42065 0.005318 -0.00013 0.010454 -P 1.46752 4.3863 1.44941 -0.009886 0.010593 0.007252 -P 4.38185 1.47386 1.46189 0.007757 0.000708 -0.005735 -P 4.36065 4.38285 4.42754 0.003208 0.00734 -0.001877 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.72206287 stress="0.68696 4.6564 0.64506 4.6564 -1.43992 1.33637 0.64506 1.33637 1.48843" pbc="T T T" -In 10.40938 10.34457 10.42412 0.025515 0.041153 -0.004006 -In 10.42852 7.24547 7.1556 -0.069038 0.041811 0.013566 -In 7.13275 10.31581 7.1556 0.056846 -0.046843 0.010391 -In 7.15189 7.2167 10.42412 -0.03507 -0.040637 -0.018245 -In 1.46677 10.26403 7.32922 -0.042432 0.003554 -0.011364 -In 1.48121 7.3318 10.25058 -0.027035 -0.010882 0.005901 -In 10.25524 1.42884 7.34883 0.016978 -0.00222 -0.027974 -In 10.24497 7.31074 1.51269 0.013103 -0.017011 -0.024095 -In 7.34361 1.45862 10.24494 -0.028311 0.003899 0.014024 -In 7.3163 10.25053 1.51269 -0.027696 0.012563 -0.026219 -In 10.2443 10.23792 4.38757 0.077439 0.078535 0.137503 -In 10.21767 4.39514 10.24494 0.107474 -0.035339 0.098057 -In 4.37255 10.22948 10.25058 0.096419 0.062981 0.064539 -In 7.31698 7.32336 4.38757 -0.086466 -0.079541 0.135182 -In 7.30604 4.42492 7.34883 -0.049431 -0.10994 -0.053833 -In 4.38698 7.29725 7.32922 0.07766 0.015982 0.012432 -In 1.54206 1.53692 10.2559 -0.071906 -0.032704 -0.007855 -In 1.50602 10.25883 1.51033 -0.09069 0.007995 -0.074314 -In 10.25545 1.48509 1.48948 0.013375 -0.020947 -0.044587 -In 1.54639 7.30544 4.30347 -0.307362 -0.293491 0.453818 -In 1.46904 4.38608 7.31258 -0.091635 0.038187 -0.089313 -In 7.32265 1.48855 4.35592 -0.05704 -0.025172 0.255155 -In 4.38472 1.46768 7.31258 0.156002 0.017583 -0.022239 -In 7.30583 4.36867 1.48948 -0.057118 0.085797 -0.081958 -In 4.34774 7.30244 1.51033 0.260622 -0.099674 -0.159484 -In 10.23863 4.3652 4.35592 0.130328 0.050894 0.34572 -In 4.30737 10.25583 4.30347 0.430517 0.356856 0.512196 -In 4.3117 4.31684 10.2559 0.572412 0.419809 0.428835 -In 1.46444 1.46648 4.39505 0.049541 0.103841 0.075055 -In 1.4623 4.39037 1.46424 -0.012282 0.074108 0.040873 -In 4.39146 1.46339 1.46424 0.13756 0.070817 0.07902 -In 4.38932 4.38728 4.39505 0.04369 -0.094969 0.063486 -P 9.59877 9.48691 8.2581 -0.046382 -0.047626 -0.014629 -P 7.9625 8.07437 8.2581 0.059129 0.055143 -0.005581 -P 0.09939 0.07986 8.8307 -0.018229 -0.032868 -0.007133 -P 0.06012 8.75174 0.09049 -0.011458 0.014059 -0.010002 -P 8.7778 0.01283 0.05229 0.016072 -0.009279 0.005635 -P 0.12323 8.79162 5.73943 -0.02181 0.010783 0.050298 -P 0.01305 5.85002 8.80399 0.01651 -0.0044 0.005008 -P 8.76756 0.02247 5.82311 0.013282 0.003128 0.019448 -P 8.78347 5.84093 0.05229 0.000128 0.0152 -0.002302 -P 5.84071 0.00374 8.80399 -0.001301 0.013689 0.008475 -P 5.79364 8.80953 0.09049 0.035753 -0.01285 -0.018215 -P 8.79371 5.83129 5.82311 0.002251 -0.000792 0.022177 -P 5.73052 8.76965 5.73943 0.048257 -0.005502 0.060146 -P 5.75437 5.7739 8.8307 0.079319 0.071742 -0.0037 -P 2.93297 8.788 8.77977 -0.067737 -0.071285 -0.057844 -P 8.79053 2.92325 8.78069 -0.090111 0.028681 -0.067426 -P 8.78064 8.78064 2.95718 0.004149 0.001258 -0.1623 -P 2.94286 0.012 0.01389 -0.073697 -0.05529 -0.050341 -P 0.01094 2.93644 0.00866 -0.103579 0.047798 -0.109411 -P 0.00764 0.00799 2.94193 -0.039902 -0.030809 -0.047 -P 2.93647 0.00598 5.85215 -0.095349 -0.004932 -0.039114 -P 11.69587 2.91119 5.86408 -0.009134 0.058198 -0.033709 -P 2.93106 5.85116 0.00335 -0.109987 -0.028222 0.067359 -P 0.00731 5.84069 2.94929 0.080148 -0.014624 -0.163982 -P 5.86207 2.91543 11.70392 -0.064449 -0.017809 0.018379 -P 5.84645 0.01307 2.94929 -0.056848 0.02342 -0.167956 -P 2.93592 5.84801 5.84502 -0.114513 0.018241 0.018717 -P 5.85656 2.92443 5.84958 0.131268 0.101295 0.081258 -P 5.84612 5.84577 2.94193 0.059494 0.019216 -0.063498 -P 2.97144 2.97248 8.76786 -0.546788 -0.562172 -0.369349 -P 2.94904 8.77339 2.94887 -0.255449 0.058883 -0.765351 -P 8.78053 2.93938 2.93803 0.004695 -0.137976 -0.293154 -P 2.93063 2.93599 2.92675 -0.035697 -0.081294 -0.00517 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86571239 stress="0.2842 2.41456 0.01044 2.41456 -1.49519 -8.0e-5 0.01044 -8.0e-5 1.34385" pbc="T T T" -In 10.40335 10.35153 10.41983 -0.010568 0.004391 0.015138 -In 10.4056 7.24949 7.17422 -0.003129 -0.006323 -1.9e-5 -In 7.15664 10.31191 7.17377 0.005075 0.010794 -0.002268 -In 7.16405 7.2121 10.41913 0.008451 -0.004583 0.010095 -In 1.46339 10.26366 7.33322 -0.000338 -0.003993 -0.008414 -In 1.4769 7.32657 10.25122 0.00658 -0.006597 0.010931 -In 10.25381 1.43533 7.3498 0.000392 0.004592 -0.003966 -In 10.24609 7.30822 1.50809 0.006703 -0.001719 0.011845 -In 7.34128 1.46071 10.24709 -0.011807 0.007884 0.008386 -In 7.31819 10.25442 1.50794 -0.006505 -0.000847 0.010428 -In 10.24936 10.24767 4.39955 0.004449 -0.004902 0.005738 -In 10.22607 4.39187 10.24834 0.006253 -0.003642 0.003788 -In 4.37813 10.23812 10.25348 0.001242 -0.00145 0.002846 -In 7.31528 7.3137 4.40077 -0.007075 0.004865 -0.001633 -In 7.31143 4.41584 7.34847 -0.001329 -0.005601 -0.000286 -In 4.39177 7.29925 7.33388 -0.000125 0.00309 -0.008591 -In 1.51545 1.5198 10.25647 -0.006618 -0.003753 0.005373 -In 1.47458 10.26988 1.48199 -0.010101 -0.000246 -0.010835 -In 10.25806 1.47788 1.47413 0.006937 -0.00151 -0.002932 -In 1.52413 7.29628 4.33542 -0.001035 0.008222 -0.002788 -In 1.45463 4.38442 7.311 -0.002349 0.007044 -0.009821 -In 7.3287 1.49252 4.37845 -0.007769 6.0e-6 -0.00592 -In 4.40245 1.47176 7.31157 0.003033 -0.008782 -0.010614 -In 7.30998 4.37697 1.47544 -0.011273 0.001099 -0.005599 -In 4.38367 7.29399 1.48331 0.006223 -0.001351 -0.011845 -In 10.23799 4.36193 4.38198 0.007985 -0.002513 -0.014401 -In 4.33332 10.26829 4.33792 -0.000314 -0.011469 -0.007907 -In 4.3497 4.34166 10.26237 -0.006287 -0.005579 -0.005222 -In 1.4648 1.47922 4.40131 -0.002695 -0.007428 0.007093 -In 1.45842 4.38786 1.46968 -0.000496 0.009019 -0.001376 -In 4.39745 1.46805 1.47017 0.006302 -0.003667 -0.00143 -In 4.39162 4.37512 4.40217 0.003386 0.010942 0.004239 -P 9.5957 9.4961 8.25971 -0.029516 0.015943 -0.021654 -P 7.97225 8.06995 8.25947 0.033753 -0.014046 -0.014049 -P 0.08419 0.07108 8.82362 0.003076 -0.002044 -0.009216 -P 0.04308 8.75027 0.07251 -0.001676 -0.007466 0.001294 -P 8.77765 0.01195 0.04515 -0.015786 0.006466 0.009819 -P 0.10699 8.79207 5.76076 -0.003547 -0.001221 0.006762 -P 0.00758 5.85108 8.80415 0.008987 -0.004145 -0.000763 -P 8.7714 0.02508 5.8334 0.004136 0.007644 -0.01096 -P 8.78928 5.84264 0.04383 0.007722 -0.006929 0.01384 -P 5.84823 0.00343 8.8044 -0.003321 0.006933 -0.000954 -P 5.81418 8.81253 0.0711 0.005448 0.005593 0.004472 -P 8.7929 5.82827 5.8337 -0.006983 -0.007422 -0.011771 -P 5.74879 8.769 5.76044 0.003796 0.0037 0.007108 -P 5.77647 5.78571 8.82099 -0.002072 0.002881 -0.003717 -P 2.92816 8.7826 8.7803 0.001247 -0.003787 -0.003151 -P 8.78378 2.92676 8.77949 -0.005932 0.001501 0.00418 -P 8.78193 8.78085 2.94857 -0.002503 0.000247 0.007121 -P 2.9343 0.01501 0.00653 -0.005554 0.001279 0.008477 -P 0.00092 2.93964 -0.00211 0.007498 0.001272 0.005716 -P 0.00208 0.01421 2.93997 0.003138 -0.004102 -0.003591 -P 2.92627 0.01284 5.85555 0.005912 -0.004501 0.003719 -P 11.69019 2.91418 5.86419 0.005364 0.003284 0.003049 -P 2.92208 5.84289 0.00701 0.004833 0.001038 0.009434 -P 0.00477 5.83257 2.94098 0.00844 0.003093 0.00407 -P 5.85959 2.91364 -0.00071 -0.003897 0.001043 0.007093 -P 5.85131 0.02252 2.94021 -0.002879 -0.002384 0.005537 -P 2.92989 5.84316 5.85438 -0.005155 0.007573 0.002908 -P 5.8746 2.9384 5.86175 0.002145 -0.000423 0.006125 -P 5.85519 5.8395 2.94055 -4.6e-5 0.006498 -0.006808 -P 2.93232 2.93197 8.75696 0.000527 -0.000253 -0.002714 -P 2.92907 8.78298 2.88443 0.002558 -0.002903 -0.000337 -P 8.78486 2.92746 2.91037 -0.003637 0.001321 -0.000972 -P 2.92785 2.92809 2.92817 0.000725 -0.001677 -9.8e-5 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86615371 stress="0.26308 2.34502 0.0344 2.34502 -1.45871 -0.02272 0.0344 -0.02272 1.29649" pbc="T T T" -In 10.40208 10.35215 10.42024 -0.016943 0.004126 0.007257 -In 10.40369 7.24898 7.17576 0.001877 -0.010247 -0.004718 -In 7.15871 10.31302 7.17508 -0.001093 0.009127 -0.006507 -In 7.16545 7.21131 10.41999 0.014527 -0.0018 -0.007536 -In 1.46378 10.26365 7.33268 -0.002354 -0.007017 -0.004459 -In 1.47742 7.32508 10.25186 0.006269 -2.6e-5 0.009695 -In 10.25345 1.43595 7.34977 -0.001057 0.007998 -0.003293 -In 10.24661 7.30775 1.50925 0.002835 0.000701 0.009184 -In 7.34016 1.46132 10.24791 -0.008832 0.009258 0.004909 -In 7.31826 10.25527 1.50903 -0.007025 -0.007365 0.007653 -In 10.24975 10.24804 4.40043 0.000932 -0.009027 -0.000126 -In 10.22708 4.39167 10.24849 -0.002096 -0.004072 -0.001832 -In 4.37837 10.23914 10.25341 -0.003478 -0.008968 0.001563 -In 7.31504 7.31346 4.4017 -0.005363 0.007308 -0.010721 -In 7.3122 4.41569 7.34896 -0.001205 -0.004822 -0.001732 -In 4.39199 7.2994 7.33375 -0.00279 0.002785 -0.010621 -In 1.51374 1.51873 10.25618 -0.004369 -0.000265 0.003586 -In 1.47263 10.26954 1.48068 -0.006551 0.00284 -0.013303 -In 10.2575 1.47757 1.47331 0.014297 -0.00037 -0.002393 -In 1.52425 7.29767 4.33527 -0.001315 0.008542 -0.00513 -In 1.45455 4.38385 7.31172 -0.001539 0.010666 -0.014112 -In 7.32967 1.49254 4.3784 -0.012229 0.007166 -0.007824 -In 4.40248 1.47192 7.31219 0.004841 -0.0086 -0.018385 -In 7.31062 4.37658 1.47451 -0.016895 0.005364 -0.001341 -In 4.385 7.29423 1.48175 0.002195 0.001092 -0.006895 -In 10.23786 4.3613 4.38222 0.000182 -0.001215 -0.028474 -In 4.33242 10.26711 4.33784 0.009445 -0.014274 -0.013352 -In 4.34944 4.34098 10.26112 -0.000937 0.002772 -0.009711 -In 1.46487 1.47894 4.40253 -0.006542 -0.007027 1.1e-5 -In 1.458 4.38893 1.46994 0.001964 -0.002454 -0.001598 -In 4.39883 1.46767 1.47052 -0.006411 -0.003608 -0.004693 -In 4.39178 4.37549 4.40304 0.003286 0.012005 0.000625 -P 9.59394 9.4987 8.25848 -0.013551 0.028663 -0.011254 -P 7.97543 8.06788 8.25791 0.011046 -0.026973 0.003644 -P 0.08263 0.07074 8.82294 0.011492 -0.004397 -0.010564 -P 0.04154 8.74979 0.07129 0.001928 -0.011774 0.002791 -P 8.77646 0.01313 0.04559 -0.014381 -0.001953 0.006275 -P 0.10578 8.79083 5.76181 -0.001771 0.006681 0.009778 -P 0.00759 5.85076 8.80436 0.008775 -0.001264 -0.00127 -P 8.77169 0.02638 5.83312 0.006625 0.003412 -0.011493 -P 8.79064 5.84165 0.04427 0.006685 -0.001463 0.014104 -P 5.84818 0.00422 8.80466 0.000476 0.001575 -0.001727 -P 5.81547 8.8129 0.06991 0.006058 0.01174 0.008356 -P 8.79309 5.82768 5.83281 -0.009034 -0.010863 -0.007903 -P 5.75005 8.76989 5.76115 0.000581 0.004027 0.012056 -P 5.77737 5.78629 8.8208 -0.007366 -0.001094 -8.4e-5 -P 2.92806 8.78217 8.7809 0.002196 -0.000263 -0.004459 -P 8.78356 2.92644 8.78042 -0.003722 0.004248 0.003461 -P 8.78198 8.78077 2.94866 -0.002156 0.001627 0.013434 -P 2.93308 0.01495 0.00568 0.004122 0.004939 0.019947 -P 0.00012 2.93957 -0.00299 0.019112 0.00188 0.018973 -P 0.0015 0.014 2.93913 0.007246 0.001295 0.005626 -P 2.92788 0.01194 5.855 -0.006218 0.002934 0.012475 -P 11.68897 2.91554 5.86417 0.017603 -0.011537 0.007203 -P 2.92353 5.84184 0.00667 -0.002624 0.004819 0.012358 -P 0.00491 5.83294 2.94227 0.009133 0.000101 0.000407 -P 5.85888 2.91487 -0.00153 -0.00305 -0.006278 0.014956 -P 5.85164 0.02236 2.94166 -0.007925 -0.003645 0.002064 -P 2.92823 5.84374 5.85407 0.007489 0.00557 0.008758 -P 5.87544 2.93833 5.86232 -0.001615 0.000134 0.003457 -P 5.85548 5.8398 2.93981 0.000423 0.00223 -0.001772 -P 2.93196 2.93105 8.75748 -0.005166 -0.00127 -0.0072 -P 2.92844 8.78371 2.88231 0.007183 -0.01135 0.003241 -P 8.78493 2.92668 2.90852 -0.002462 0.008712 0.013368 -P 2.92801 2.92794 2.9288 -0.000758 -0.001059 -0.004736 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86707653 stress="0.19429 2.49003 0.03635 2.49003 -1.46168 0.01687 0.03635 0.01687 1.27423" pbc="T T T" -In 10.39987 10.35288 10.42111 -0.011172 0.001019 -0.006694 -In 10.40264 7.24781 7.17633 -0.004957 -0.010184 -0.004374 -In 7.15991 10.31448 7.17536 0.00519 0.005538 -0.002958 -In 7.16754 7.21066 10.41989 0.010552 2.7e-5 -0.001857 -In 1.46384 10.26306 7.33198 0.001719 -0.004709 0.002865 -In 1.47827 7.32414 10.25307 0.006603 0.002847 0.000439 -In 10.25314 1.437 7.34947 -0.000579 0.004318 0.000897 -In 10.24717 7.30751 1.51075 -0.001449 0.002209 0.009595 -In 7.33871 1.46248 10.24883 -0.004703 0.004904 0.000864 -In 7.31771 10.25518 1.51035 -0.00185 -0.004208 0.009925 -In 10.25007 10.24752 4.40098 0.001465 -0.002293 -0.002736 -In 10.22754 4.39121 10.24843 0.000701 -0.002778 0.001894 -In 4.37824 10.23903 10.2535 -0.005707 -0.003003 0.001528 -In 7.31444 7.31392 4.40139 -0.004281 0.00263 -0.003478 -In 7.31259 4.41519 7.34912 -0.003314 0.000509 -4.0e-6 -In 4.39189 7.29973 7.33278 3.0e-6 0.001774 -0.000358 -In 1.51231 1.51803 10.2563 0.004259 -0.00041 -0.000622 -In 1.47086 10.26957 1.47875 0.002594 -0.002689 -0.000684 -In 10.25834 1.47735 1.4726 0.003277 0.00158 0.004955 -In 1.52422 7.29925 4.33474 2.6e-5 0.003779 0.004443 -In 1.45437 4.38438 7.311 0.004108 0.005354 -0.00729 -In 7.32926 1.49315 4.37771 -0.008524 0.006039 -0.003408 -In 4.4029 1.47131 7.31104 0.000158 -0.001954 -0.008071 -In 7.30961 4.37679 1.47382 -0.006451 0.002727 0.00563 -In 4.38602 7.29447 1.4802 0.002776 0.002872 -0.001298 -In 10.23779 4.36081 4.37999 0.00489 -0.002671 -0.009217 -In 4.33264 10.26518 4.33668 0.002949 -0.004053 0.000519 -In 4.3492 4.34078 10.25952 -0.00327 0.001445 -0.003458 -In 1.46436 1.47818 4.4033 0.003655 -0.003277 -0.003544 -In 1.4579 4.38941 1.46997 0.009533 -0.00447 0.00597 -In 4.39916 1.46714 1.47034 -0.010317 -0.000991 0.004856 -In 4.39216 4.37672 4.40363 -0.001175 0.004107 -0.002669 -P 9.59171 9.50273 8.25677 -0.012216 0.021518 -0.001537 -P 7.97836 8.06434 8.25724 0.010314 -0.016438 -0.002126 -P 0.0826 0.07017 8.82164 0.003481 -0.004952 0.000607 -P 0.04074 8.74851 0.07075 -0.005003 -0.003277 -0.001732 -P 8.77451 0.01371 0.04639 -0.007465 0.000237 0.008339 -P 0.10487 8.79061 5.76328 -0.001607 0.001561 0.00526 -P 0.00833 5.85046 8.80439 0.004549 0.002301 0.00261 -P 8.77242 0.02747 5.83198 0.000944 0.005739 -0.01245 -P 8.79205 5.84091 0.04572 0.002278 0.000186 0.008867 -P 5.84819 0.00485 8.80468 7.9e-5 -0.003106 0.001437 -P 5.81678 8.81411 0.06986 0.007077 -0.000559 -0.001166 -P 8.79246 5.82641 5.83159 -0.002487 -0.008876 -0.010441 -P 5.75089 8.77079 5.76261 0.00365 0.00109 0.007984 -P 5.77732 5.78656 8.82068 -0.003219 0.00203 -0.001738 -P 2.92818 8.78187 8.7809 -0.000402 -0.001076 -0.001538 -P 8.78311 2.92659 8.78129 -0.001027 0.000997 0.002529 -P 8.78183 8.78085 2.94983 0.001338 0.001408 0.0061 -P 2.93266 0.01531 0.0068 0.006252 0.000416 0.005429 -P 0.00121 2.93968 -0.00196 0.010469 0.003332 0.00946 -P 0.00174 0.01397 2.93907 0.002864 -0.004356 0.007076 -P 2.92837 0.01162 5.8557 -0.00588 -0.006968 -0.00308 -P 11.68967 2.91543 5.86476 0.00662 -0.003686 -0.004643 -P 2.92423 5.84159 0.0075 -0.001306 0.000256 0.004387 -P 0.00576 5.83317 2.94312 0.008762 0.000109 -0.003403 -P 5.85818 2.91513 -0.0008 -0.008305 -0.00256 0.008121 -P 5.85119 0.02196 2.94274 -0.007366 3.1e-5 -0.003869 -P 2.92781 5.84456 5.85461 0.007492 0.006735 -0.001602 -P 5.87583 2.93831 5.86297 -0.004846 0.00316 -0.004315 -P 5.8557 5.84018 2.93921 -0.003231 0.004174 0.001144 -P 2.9313 2.93037 8.75721 -0.004784 -0.003425 -0.010273 -P 2.92865 8.78322 2.88124 0.00037 -0.005301 -0.006618 -P 8.78477 2.92692 2.90848 -0.004748 0.002487 -0.002637 -P 2.92805 2.92776 2.92881 0.000644 0.000821 0.002159 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86738795 stress="0.14016 2.60393 0.03795 2.60393 -1.46086 0.0483 0.03795 0.0483 1.25778" pbc="T T T" -In 10.39807 10.35348 10.42181 -0.006659 -0.001489 -0.01792 -In 10.40179 7.24685 7.1768 -0.010382 -0.010496 -0.004239 -In 7.16089 10.31567 7.17559 0.01016 0.003019 -0.000285 -In 7.16924 7.21013 10.41982 0.00743 0.001554 0.002652 -In 1.46388 10.26258 7.3314 0.00495 -0.002963 0.008857 -In 1.47896 7.32337 10.25405 0.007023 0.005102 -0.00686 -In 10.25288 1.43786 7.34923 -0.000161 0.001392 0.004261 -In 10.24763 7.30731 1.51197 -0.004911 0.003508 0.0101 -In 7.33753 1.46342 10.24958 -0.00121 0.001322 -0.002518 -In 7.31727 10.25511 1.51143 0.002245 -0.001831 0.011903 -In 10.25034 10.2471 4.40143 0.001915 0.002932 -0.004845 -In 10.22792 4.39083 10.24839 0.002953 -0.001821 0.0049 -In 4.37813 10.23895 10.25357 -0.007646 0.001531 0.001606 -In 7.31395 7.31429 4.40114 -0.003492 -0.000986 0.002164 -In 7.3129 4.41478 7.34925 -0.005 0.004756 0.001385 -In 4.39181 7.3 7.33199 0.002253 0.001042 0.007771 -In 1.51113 1.51747 10.2564 0.011199 -0.000554 -0.00396 -In 1.46942 10.26959 1.47718 0.010034 -0.007097 0.009546 -In 10.25902 1.47716 1.47202 -0.005347 0.003181 0.01099 -In 1.52419 7.30054 4.33431 0.001084 1.4e-5 0.012209 -In 1.45423 4.38481 7.3104 0.008671 0.001342 -0.002051 -In 7.32892 1.49365 4.37715 -0.005792 0.005261 9.6e-5 -In 4.40325 1.47081 7.31011 -0.003516 0.003264 -3.0e-6 -In 7.30879 4.37695 1.47325 0.001839 0.000691 0.011412 -In 4.38685 7.29467 1.47894 0.003264 0.00435 0.003257 -In 10.23773 4.3604 4.37818 0.008741 -0.003669 0.006059 -In 4.33283 10.26361 4.33573 -0.00207 0.004155 0.011677 -In 4.349 4.34062 10.25822 -0.005152 0.000509 0.001793 -In 1.46395 1.47755 4.40393 0.011822 -0.000379 -0.0064 -In 1.45782 4.38979 1.46999 0.015742 -0.006106 0.012147 -In 4.39943 1.46671 1.4702 -0.013538 0.00106 0.012595 -In 4.39247 4.37772 4.40412 -0.004782 -0.002223 -0.005441 -P 9.58989 9.50601 8.25537 -0.011466 0.015584 0.006561 -P 7.98074 8.06144 8.25669 0.010045 -0.007849 -0.006643 -P 0.08258 0.0697 8.82057 -0.00302 -0.005378 0.009722 -P 0.04008 8.74746 0.07032 -0.010617 0.003642 -0.00535 -P 8.77293 0.01419 0.04704 -0.001791 0.002001 0.010039 -P 0.10413 8.79044 5.76449 -0.001478 -0.002602 0.001627 -P 0.00893 5.85021 8.80441 0.001169 0.005194 0.005742 -P 8.77302 0.02837 5.83106 -0.003693 0.007639 -0.013231 -P 8.79321 5.8403 0.0469 -0.00133 0.001538 0.00462 -P 5.8482 0.00537 8.8047 -0.000277 -0.006877 0.003983 -P 5.81785 8.8151 0.06981 0.00784 -0.010541 -0.008846 -P 8.79194 5.82537 5.8306 0.002853 -0.007268 -0.012513 -P 5.75158 8.77151 5.7638 0.006141 -0.001291 0.004689 -P 5.77728 5.78678 8.82058 0.000177 0.004575 -0.003047 -P 2.92828 8.78163 8.7809 -0.0025 -0.001719 0.000878 -P 8.78275 2.92671 8.782 0.001178 -0.001632 0.001797 -P 8.78171 8.78092 2.95079 0.004179 0.001238 0.000178 -P 2.93232 0.01561 0.00772 0.007972 -0.003256 -0.006319 -P 0.00211 2.93977 -0.00112 0.00345 0.004475 0.001757 -P 0.00194 0.01396 2.93902 -0.000666 -0.008931 0.008282 -P 2.92877 0.01136 5.85627 -0.005668 -0.01498 -0.015686 -P 11.69024 2.91534 5.86525 -0.002256 0.002639 -0.014246 -P 2.92479 5.84138 0.00817 -0.000237 -0.003435 -0.002067 -P 0.00646 5.83337 2.94381 0.008439 9.6e-5 -0.006466 -P 5.8576 2.91533 -0.0002 -0.012588 0.000471 0.002603 -P 5.85082 0.02164 2.94362 -0.006921 0.003021 -0.008665 -P 2.92747 5.84523 5.85504 0.007515 0.007684 -0.009992 -P 5.87614 2.93828 5.8635 -0.007474 0.005598 -0.010628 -P 5.85588 5.84049 2.93871 -0.006206 0.005761 0.003545 -P 2.93077 2.92981 8.75698 -0.004466 -0.005131 -0.012733 -P 2.92881 8.78282 2.88037 -0.005114 -0.000438 -0.014582 -P 8.78463 2.92712 2.90844 -0.006635 -0.00256 -0.015619 -P 2.92808 2.92761 2.92881 0.001777 0.002361 0.007752 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86813609 stress="0.06342 2.56201 0.02998 2.56201 -1.4476 0.04037 0.02998 0.04037 1.26093" pbc="T T T" -In 10.39571 10.3539 10.42074 -0.005538 0.001935 0.004212 -In 10.39997 7.24493 7.17683 -0.011544 -0.003907 -0.00115 -In 7.16281 10.31709 7.17578 0.013252 0.003547 0.001836 -In 7.17158 7.20978 10.42 0.006941 -0.002216 -0.003108 -In 1.4644 10.26183 7.33171 -0.001304 0.000585 0.007882 -In 1.48029 7.32314 10.25432 -0.002276 0.004783 -7.7e-5 -In 10.25262 1.43881 7.34941 0.003423 -0.003828 0.000459 -In 10.24759 7.30746 1.5141 -0.000475 0.00114 0.000787 -In 7.3363 1.46444 10.25004 -0.000151 -0.004 0.003849 -In 7.31707 10.25487 1.51361 0.001158 -0.000263 0.002073 -In 10.25078 10.24699 4.40138 0.000531 0.003514 0.001684 -In 10.22856 4.3903 10.24882 0.003604 0.003013 0.00756 -In 4.37728 10.23901 10.25379 0.001379 -0.001902 0.001858 -In 7.31315 7.31454 4.40111 0.001935 -0.002778 0.004904 -In 7.31272 4.41486 7.34951 -0.002533 0.0043 -0.00163 -In 4.39196 7.30035 7.332 0.004232 0.001342 0.008352 -In 1.51111 1.51688 10.2561 0.006813 -0.000857 -0.001169 -In 1.46902 10.26892 1.47661 0.001399 -0.003384 0.001417 -In 10.25915 1.4773 1.47254 -0.001679 -0.001927 0.00609 -In 1.52427 7.30176 4.33509 0.000419 -0.000112 0.00472 -In 1.45493 4.38535 7.30965 0.001979 0.003167 -0.003446 -In 7.32804 1.49463 4.37663 -0.004262 0.003962 -0.005502 -In 4.40324 1.47065 7.30922 -0.003595 -0.004467 -0.001154 -In 7.30819 4.37718 1.47383 -0.001051 0.002262 0.003312 -In 4.38795 7.29528 1.47805 0.001935 0.001361 -0.002318 -In 10.23853 4.35966 4.37705 0.004653 -0.004542 -0.001097 -In 4.3328 10.26252 4.33597 -0.001424 -0.001578 0.003961 -In 4.34831 4.34052 10.25715 -0.004659 -0.001935 -0.000467 -In 1.46471 1.47693 4.4039 0.005607 -0.000944 -0.004961 -In 1.45927 4.38957 1.47119 0.010713 -0.0026 0.005562 -In 4.39837 1.4664 1.47128 -0.009322 0.00306 0.006522 -In 4.39229 4.37846 4.40405 -0.003182 -0.000458 -0.00516 -P 9.58706 9.51063 8.25469 -0.013161 0.001395 -0.007817 -P 7.98397 8.05794 8.25553 0.009446 -0.004138 -0.004654 -P 0.08227 0.06873 8.82051 -0.001694 0.002382 0.007277 -P 0.03843 8.74682 0.06939 -0.00815 0.010041 -0.006437 -P 8.77125 0.01483 0.04864 0.006269 0.001081 0.003107 -P 0.10329 8.79001 5.76578 -0.007084 -0.002622 0.006414 -P 0.00961 5.85048 8.80499 -0.002196 0.002799 0.000635 -P 8.77322 0.02996 5.8289 -0.002948 0.008624 -0.007304 -P 8.79417 5.83988 0.04847 -0.002714 -0.000674 0.001494 -P 5.84818 0.00519 8.80511 -0.002034 -0.006048 -0.000819 -P 5.81962 8.81502 0.06891 0.003976 -0.005956 -0.008371 -P 8.79172 5.82368 5.82844 0.001012 -0.00708 -0.010091 -P 5.75283 8.77208 5.76538 0.004674 -0.000127 0.003065 -P 5.77726 5.78744 8.82019 0.001995 0.002494 0.004533 -P 2.92813 8.78124 8.78099 0.002633 0.000301 0.001897 -P 8.78252 2.92667 8.78285 0.00048 0.001732 -0.000827 -P 8.782 8.7811 2.95171 0.000296 -0.001057 0.003129 -P 2.93277 0.01558 0.00798 -0.000306 -0.003537 -0.006283 -P 0.00329 2.94029 -0.00015 0.002112 -0.002912 -0.000657 -P 0.00206 0.01307 2.93977 0.002505 -0.00238 -0.000771 -P 2.9286 0.00966 5.85529 -0.003019 -0.007145 -0.005993 -P 11.69057 2.91551 5.86432 0.000249 0.000354 -0.007708 -P 2.9253 5.84086 0.0086 0.001489 -0.000697 -0.004491 -P 0.00794 5.83356 2.94383 0.004337 -0.0001 -0.000859 -P 5.85584 2.91557 0.00061 -0.009431 0.003144 0.000396 -P 5.8498 0.02162 2.94361 -0.004787 0.002012 -0.000811 -P 2.92788 5.84662 5.85449 0.007408 0.002796 -0.0062 -P 5.87572 2.9388 5.86298 -0.006928 0.005808 -0.006261 -P 5.85545 5.84133 2.93858 -0.005593 0.002567 0.004898 -P 2.92982 2.92878 8.75553 0.002181 0.000428 -0.006498 -P 2.92848 8.7824 2.87813 0.000766 0.000785 0.003182 -P 8.78386 2.92706 2.90689 -0.00164 -0.000622 -0.003644 -P 2.92829 2.9277 2.92956 0.002877 7.9e-5 0.010673 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86842862 stress="-0.00146 2.52661 0.0237 2.52661 -1.43448 0.03435 0.0237 0.03435 1.26394" pbc="T T T" -In 10.39372 10.35426 10.41983 -0.004957 0.004872 0.022619 -In 10.39843 7.2433 7.17686 -0.012636 0.000944 0.001182 -In 7.16444 10.3183 7.17594 0.016014 0.0044 0.003494 -In 7.17356 7.20948 10.42016 0.006879 -0.005447 -0.007911 -In 1.46484 10.2612 7.33198 -0.006424 0.003456 0.00728 -In 1.48143 7.32295 10.25455 -0.009912 0.004538 0.005521 -In 10.2524 1.43962 7.34957 0.006403 -0.008167 -0.002702 -In 10.24756 7.30759 1.51591 0.003167 -0.000829 -0.007013 -In 7.33525 1.46531 10.25044 0.000526 -0.008341 0.009265 -In 7.31689 10.25466 1.51545 0.000296 0.001044 -0.00618 -In 10.25115 10.24689 4.40134 -0.000562 0.004095 0.007066 -In 10.2291 4.38984 10.24918 0.004261 0.007033 0.009975 -In 4.37656 10.23907 10.25398 0.008797 -0.004734 0.002058 -In 7.31247 7.31476 4.40108 0.006368 -0.004312 0.007309 -In 7.31256 4.41492 7.34973 -0.000565 0.004041 -0.004243 -In 4.39208 7.30065 7.33201 0.005955 0.001658 0.008996 -In 1.51109 1.51638 10.25585 0.003352 -0.001145 0.001103 -In 1.46868 10.26836 1.47613 -0.005801 -0.000323 -0.005374 -In 10.25927 1.47741 1.47298 0.001274 -0.006186 0.002212 -In 1.52434 7.3028 4.33575 -0.00014 -0.000137 -0.001288 -In 1.45553 4.38581 7.309 -0.003444 0.00478 -0.004703 -In 7.3273 1.49546 4.37619 -0.003103 0.003001 -0.010267 -In 4.40323 1.47051 7.30847 -0.00374 -0.010968 -0.002202 -In 7.30768 4.37737 1.47431 -0.003573 0.003641 -0.003369 -In 4.38888 7.2958 1.4773 0.000926 -0.001061 -0.007054 -In 10.2392 4.35904 4.37609 0.001396 -0.005433 -0.007201 -In 4.33277 10.26159 4.33617 -0.000885 -0.006506 -0.002344 -In 4.34773 4.34043 10.25625 -0.004349 -0.004032 -0.002392 -In 1.46535 1.4764 4.40388 0.000668 -0.001444 -0.003923 -In 1.4605 4.38937 1.47221 0.006668 0.000211 0.000104 -In 4.39747 1.46613 1.47221 -0.005959 0.004814 0.001503 -In 4.39214 4.37909 4.40399 -0.00195 0.001107 -0.00505 -P 9.58465 9.51456 8.2541 -0.0152 -0.010632 -0.019836 -P 7.98672 8.05497 8.25454 0.009453 -0.000795 -0.002864 -P 0.082 0.06791 8.82045 -0.000604 0.008875 0.005204 -P 0.03703 8.74628 0.06859 -0.006061 0.015413 -0.007372 -P 8.76983 0.01538 0.04999 0.013082 0.000305 -0.002775 -P 0.10257 8.78966 5.76688 -0.011848 -0.002658 0.010463 -P 0.01019 5.8507 8.80548 -0.004986 0.000722 -0.003726 -P 8.7734 0.03131 5.82707 -0.002337 0.009452 -0.002339 -P 8.79499 5.83951 0.0498 -0.003918 -0.002528 -0.001166 -P 5.84817 0.00504 8.80545 -0.003587 -0.005311 -0.0049 -P 5.82113 8.81494 0.06815 0.000707 -0.002106 -0.007972 -P 8.79154 5.82224 5.82661 -0.000546 -0.006933 -0.008085 -P 5.75389 8.77256 5.76672 0.003461 0.000831 0.001707 -P 5.77724 5.78799 8.81986 0.003557 0.00076 0.010877 -P 2.92801 8.7809 8.78107 0.006956 0.002003 0.002761 -P 8.78232 2.92663 8.78358 -0.000114 0.004552 -0.003049 -P 8.78225 8.78126 2.9525 -0.003002 -0.003001 0.005586 -P 2.93315 0.01556 0.0082 -0.007322 -0.003794 -0.006289 -P 0.00429 2.94073 0.00067 0.000948 -0.009163 -0.002725 -P 0.00216 0.01232 2.94041 0.005194 0.003154 -0.008449 -P 2.92845 0.00821 5.85445 -0.00079 -0.000529 0.002156 -P 11.69084 2.91565 5.86354 0.002347 -0.00156 -0.002221 -P 2.92574 5.84041 0.00897 0.002981 0.001595 -0.006582 -P 0.00919 5.83372 2.94385 0.000857 -0.000265 0.003897 -P 5.85434 2.91578 0.00131 -0.006781 0.005423 -0.00152 -P 5.84894 0.02161 2.94361 -0.002996 0.001145 0.005843 -P 2.92822 5.84779 5.85402 0.007295 -0.001363 -0.003034 -P 5.87536 2.93924 5.86253 -0.006493 0.005981 -0.002604 -P 5.85508 5.84206 2.93847 -0.00509 -0.000142 0.006025 -P 2.92902 2.92791 8.75431 0.007785 0.005105 -0.001276 -P 2.92819 8.78205 2.87623 0.005714 0.001797 0.018204 -P 8.78321 2.927 2.90558 0.002586 0.000971 0.006461 -P 2.92846 2.92778 2.9302 0.003801 -0.001873 0.013131 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86901623 stress="-0.03336 2.52488 0.0321 2.52488 -1.36253 0.00607 0.0321 0.00607 1.20839" pbc="T T T" -In 10.39112 10.35514 10.42128 -0.007318 0.004412 -0.019311 -In 10.3955 7.24171 7.17702 -0.010337 -0.007624 -0.000388 -In 7.16781 10.32002 7.17647 0.007095 0.004397 -0.00199 -In 7.17634 7.2086 10.41949 0.004983 -0.003611 -0.007783 -In 1.46462 10.26091 7.33302 -0.007911 0.002956 0.006008 -In 1.48155 7.32323 10.25537 -0.010889 0.00393 0.001168 -In 10.25285 1.43959 7.34945 0.00258 -0.0009 -0.002465 -In 10.24786 7.30764 1.51705 0.003445 -0.000346 -0.008109 -In 7.33422 1.46533 10.25183 -0.000683 -0.002797 0.001971 -In 7.31675 10.25456 1.51672 -0.001347 0.001554 -0.008098 -In 10.25147 10.24722 4.40204 -0.001089 0.004852 0.005721 -In 10.23012 4.39011 10.25061 0.001639 0.000647 0.002884 -In 4.37674 10.23863 10.25439 0.00907 -0.002825 -0.00013 -In 7.31244 7.31453 4.40183 0.002406 -0.003545 0.005939 -In 7.31233 4.41542 7.34951 -0.001081 0.000462 -0.003519 -In 4.39283 7.30114 7.33296 0.007011 -0.000454 0.004373 -In 1.51142 1.51574 10.25571 0.003632 0.005705 -0.002998 -In 1.46772 10.26773 1.47507 0.000185 -0.001996 -0.00231 -In 10.25951 1.47688 1.47366 0.004033 0.000332 0.000578 -In 1.5244 7.30387 4.3363 -0.004127 0.001731 0.004419 -In 1.45578 4.38679 7.30784 -0.002974 0.003988 -0.004807 -In 7.32619 1.49665 4.37465 -0.005046 0.005792 -0.003861 -In 4.40282 1.46922 7.30746 0.000437 -0.006537 -0.004725 -In 7.30677 4.37795 1.47446 -0.006528 0.001122 -0.001625 -In 4.38995 7.29622 1.47578 -0.001718 0.000427 -0.003254 -In 10.24005 4.35781 4.37433 0.001483 -0.004093 -0.00615 -In 4.33266 10.25995 4.33613 0.005577 -0.002563 0.003542 -In 4.34666 4.33992 10.25507 0.000461 -0.000648 -0.005066 -In 1.46609 1.47569 4.40345 -0.004349 -0.003409 0.002824 -In 1.46247 4.3892 1.47327 -0.000245 -0.001098 -0.004886 -In 4.39592 1.46637 1.47332 -0.002162 0.000302 -0.005341 -In 4.39179 4.37985 4.4034 0.001668 0.002776 0.001113 -P 9.58055 9.5175 8.25141 0.017852 0.017588 0.01236 -P 7.99056 8.0518 8.25321 -0.015936 -0.020485 0.000656 -P 0.08166 0.068 8.82095 -0.005019 0.001978 0.007622 -P 0.03494 8.74734 0.067 -0.00059 0.00218 0.001901 -P 8.76973 0.01597 0.0511 0.000752 0.001777 0.002536 -P 0.10058 8.78901 5.76913 -0.004953 -0.002206 0.00719 -P 0.01027 5.85101 8.8056 -0.006068 0.002531 -0.004499 -P 8.77334 0.0337 5.82492 -0.000432 0.011155 -0.002232 -P 8.79542 5.83887 0.05106 -0.000322 -5.5e-5 0.000438 -P 5.84777 0.00432 8.80529 0.002878 -0.001393 -0.002178 -P 5.82277 8.81465 0.06652 0.00517 -0.000894 -0.002381 -P 8.79129 5.82002 5.82386 0.002815 -0.007366 -0.002135 -P 5.75535 8.77315 5.76829 0.007372 0.003391 0.005622 -P 5.7776 5.78865 8.82066 0.002615 -0.005274 0.008776 -P 2.92861 8.78077 8.78143 0.000975 0.001945 0.005104 -P 8.7821 2.92707 8.784 0.00166 0.001759 0.000851 -P 8.78219 8.78111 2.9539 -0.001047 -0.001271 0.000688 -P 2.93277 0.01513 0.00776 -0.002965 -0.003652 -0.00017 -P 0.00543 2.94022 0.00123 0.001659 -0.006772 0.00251 -P 0.00282 0.01188 2.94019 0.002663 0.001606 -0.005659 -P 2.92822 0.00666 5.85382 -0.003043 -0.000149 0.005424 -P 11.69138 2.91564 5.86249 0.003131 -0.003933 0.002902 -P 2.9265 5.84011 0.00866 -0.002066 0.004382 -0.004864 -P 0.01058 5.83386 2.94428 -0.001526 0.000163 -0.000227 -P 5.85208 2.91656 0.00187 0.001167 5.0e-5 -0.000567 -P 5.84772 0.02171 2.94422 -0.001174 -0.002754 0.000584 -P 2.92935 5.84886 5.85321 0.00302 0.000431 0.005587 -P 5.8743 2.94033 5.86179 -0.002609 -0.001957 0.003249 -P 5.85416 5.84279 2.93899 0.001641 0.001025 -0.000194 -P 2.92902 2.92754 8.7529 0.001941 0.00278 -3.5e-5 -P 2.9285 8.78187 2.87619 0.000552 6.3e-5 0.005312 -P 8.78281 2.92705 2.9049 0.003024 0.001406 -0.000473 -P 2.92904 2.92766 2.93225 -0.001034 -0.000988 0.002575 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86908926 stress="-0.0505 2.5217 0.03592 2.5217 -1.33603 -0.00613 0.03592 -0.00613 1.18085" pbc="T T T" -In 10.39003 10.35552 10.42189 -0.00822 0.004267 -0.036668 -In 10.39427 7.24104 7.17708 -0.00929 -0.011281 -0.001117 -In 7.16923 10.32074 7.1767 0.003241 0.004545 -0.004371 -In 7.17751 7.20823 10.4192 0.004185 -0.002839 -0.007775 -In 1.46453 10.26079 7.33346 -0.008614 0.002818 0.005499 -In 1.48161 7.32334 10.25572 -0.011435 0.003731 -0.000623 -In 10.25304 1.43958 7.3494 0.001065 0.002029 -0.002452 -In 10.24798 7.30766 1.51753 0.003585 -0.000136 -0.008656 -In 7.33379 1.46533 10.25241 -0.001122 -0.000604 -0.00104 -In 7.31669 10.25452 1.51725 -0.002031 0.001774 -0.008966 -In 10.25161 10.24736 4.40234 -0.001377 0.005246 0.005222 -In 10.23054 4.39023 10.25121 0.000516 -0.001923 -5.3e-5 -In 4.37682 10.23844 10.25456 0.009308 -0.002066 -0.001037 -In 7.31242 7.31444 4.40214 0.000866 -0.003315 0.005444 -In 7.31224 4.41562 7.34942 -0.001307 -0.000989 -0.003298 -In 4.39315 7.30134 7.33336 0.007486 -0.001346 0.00249 -In 1.51156 1.51547 10.25565 0.003783 0.008593 -0.00469 -In 1.46732 10.26747 1.47462 0.002661 -0.002663 -0.001057 -In 10.25962 1.47665 1.47395 0.005193 0.003003 -9.4e-5 -In 1.52442 7.30431 4.33653 -0.005802 0.00243 0.006764 -In 1.45589 4.3872 7.30735 -0.002844 0.003648 -0.004813 -In 7.32573 1.49714 4.374 -0.005811 0.006924 -0.001218 -In 4.40265 1.46867 7.30704 0.002171 -0.004718 -0.005716 -In 7.30639 4.3782 1.47452 -0.007765 9.4e-5 -0.000919 -In 4.3904 7.2964 1.47514 -0.00288 0.000988 -0.001653 -In 10.2404 4.3573 4.37359 0.001455 -0.003492 -0.00569 -In 4.33261 10.25926 4.33611 0.008296 -0.000846 0.005991 -In 4.34621 4.3397 10.25457 0.002463 0.000756 -0.006186 -In 1.4664 1.4754 4.40326 -0.006488 -0.004222 0.005619 -In 1.46331 4.38912 1.47372 -0.003101 -0.001633 -0.006966 -In 4.39526 1.46647 1.47379 -0.000618 -0.001568 -0.008198 -In 4.39164 4.38017 4.40315 0.003177 0.00347 0.003654 -P 9.57882 9.51874 8.25027 0.031703 0.029252 0.025878 -P 7.99217 8.05047 8.25265 -0.026525 -0.028639 0.002183 -P 0.08152 0.06803 8.82115 -0.00692 -0.00093 0.008633 -P 0.03406 8.74779 0.06632 0.001678 -0.003409 0.005738 -P 8.76969 0.01622 0.05157 -0.004504 0.002452 0.004788 -P 0.09974 8.78873 5.77007 -0.002108 -0.00205 0.005889 -P 0.0103 5.85115 8.80564 -0.006484 0.003274 -0.004863 -P 8.77331 0.03471 5.82402 0.000375 0.011962 -0.002264 -P 8.7956 5.83861 0.05159 0.001214 0.00097 0.00113 -P 5.84761 0.00402 8.80522 0.005559 0.000279 -0.001074 -P 5.82346 8.81452 0.06583 0.007113 -0.00038 -8.0e-5 -P 8.79119 5.81909 5.82271 0.004232 -0.007628 0.000302 -P 5.75596 8.77339 5.76895 0.009062 0.004536 0.007326 -P 5.77775 5.78892 8.821 0.002243 -0.007817 0.007929 -P 2.92886 8.78071 8.78159 -0.001555 0.001922 0.006081 -P 8.78201 2.92726 8.78418 0.002404 0.000583 0.002506 -P 8.78216 8.78104 2.95449 -0.00022 -0.000538 -0.001373 -P 2.93261 0.01495 0.00758 -0.001105 -0.003596 0.002414 -P 0.00591 2.94001 0.00147 0.001982 -0.005776 0.004716 -P 0.00309 0.01169 2.94009 0.001624 0.000938 -0.00449 -P 2.92812 0.00601 5.85355 -0.004024 -2.7e-5 0.006811 -P 11.6916 2.91563 5.86205 0.003478 -0.004943 0.00509 -P 2.92682 5.83999 0.00853 -0.004204 0.005558 -0.004147 -P 0.01116 5.83392 2.94447 -0.002501 0.000357 -0.001972 -P 5.85112 2.91689 0.0021 0.004479 -0.002193 -0.000156 -P 5.84721 0.02176 2.94448 -0.000429 -0.00441 -0.001629 -P 2.92982 5.84932 5.85287 0.001254 0.001229 0.009241 -P 5.87386 2.94079 5.86148 -0.000988 -0.005289 0.005762 -P 5.85378 5.84309 2.93921 0.004468 0.00156 -0.002808 -P 2.92902 2.92739 8.75231 -0.000545 0.001787 0.000442 -P 2.92862 8.78179 2.87617 -0.001626 -0.000693 -0.00016 -P 8.78264 2.92707 2.90461 0.003203 0.001604 -0.00344 -P 2.92928 2.92761 2.93311 -0.00308 -0.000617 -0.00183 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86943139 stress="-0.13472 2.54212 0.0426 2.54212 -1.33293 5.0e-5 0.0426 5.0e-5 1.20794" pbc="T T T" -In 10.38804 10.35626 10.42111 -0.004479 0.00387 -0.023484 -In 10.39202 7.23953 7.17712 -0.010008 -0.007905 0.001337 -In 7.17148 10.32201 7.17683 0.00439 0.00263 -0.002437 -In 7.17943 7.20755 10.41843 0.001286 -0.002409 0.003991 -In 1.464 10.26074 7.33436 -0.007241 0.001098 0.004992 -In 1.48117 7.32369 10.2562 -0.010177 0.002622 -0.003944 -In 10.25336 1.43966 7.34921 -0.002203 0.006322 9.5e-5 -In 10.24833 7.30769 1.51784 0.001363 0.000974 -0.006217 -In 7.3331 1.46532 10.25323 0.000615 0.0027 -0.005421 -In 7.3165 10.25453 1.51762 -0.000756 0.000724 -0.006649 -In 10.25175 10.2478 4.40302 -0.001855 0.004118 0.001577 -In 10.2312 4.39031 10.2521 -0.000662 -0.005364 -0.003504 -In 4.37736 10.23807 10.25477 0.007222 0.000389 -0.001538 -In 7.31244 7.31414 4.40286 0.000606 -0.001551 0.002343 -In 7.31204 4.41588 7.34913 5.4e-5 -0.004819 -0.000779 -In 4.39396 7.30158 7.33407 0.005831 -0.001132 0.001845 -In 1.51194 1.51546 10.25535 0.00357 0.009041 -0.004042 -In 1.46684 10.26696 1.47391 0.00552 -0.002894 0.001508 -In 10.26001 1.47646 1.47438 0.004143 0.004517 -0.001519 -In 1.52419 7.30508 4.33718 -0.006191 0.001175 0.007937 -In 1.45592 4.38797 7.3064 -0.002229 0.001963 -0.001024 -In 7.32478 1.49819 4.37298 -0.005398 0.006836 0.000636 -In 4.4025 1.46765 7.30615 0.002828 -0.00134 -0.002414 -In 7.30547 4.37856 1.47457 -0.005262 -0.001562 -0.000342 -In 4.39093 7.29671 1.47412 -0.004185 0.001711 0.000947 -In 10.241 4.35638 4.37224 0.002947 -0.002979 -0.002965 -In 4.33291 10.2582 4.33636 0.00824 0.002133 0.008425 -In 4.34566 4.33941 10.25355 0.002756 0.001077 -0.001728 -In 1.46656 1.47477 4.40325 -0.006608 -0.0042 0.006791 -In 1.46439 4.38894 1.47407 -0.005719 -0.000784 -0.007644 -In 4.39426 1.46654 1.47411 0.00153 -0.004107 -0.009141 -In 4.39156 4.38081 4.40295 0.003699 0.002643 0.005699 -P 9.57772 9.5219 8.24978 0.009938 0.008195 0.015023 -P 7.99335 8.04719 8.25193 -0.005265 -0.007754 -0.007051 -P 0.081 0.06805 8.82185 -0.004436 0.001129 0.004571 -P 0.03284 8.7483 0.06559 0.000228 -0.00294 0.004783 -P 8.76943 0.01671 0.05247 -0.006396 0.002748 0.004135 -P 0.0984 8.78823 5.77174 -0.001309 -0.000714 0.005456 -P 0.01005 5.85149 8.80549 -0.004871 0.001709 -0.00345 -P 8.77329 0.03674 5.82258 0.001027 0.010923 -0.002071 -P 8.79593 5.83825 0.05243 0.002003 0.000572 0.001284 -P 5.84762 0.00358 8.80507 0.007561 0.002924 -0.000334 -P 5.8248 8.81432 0.06481 0.00799 -0.002614 0.001842 -P 8.79123 5.81736 5.82101 0.003512 -0.008824 0.001523 -P 5.75729 8.77396 5.77026 0.009606 0.003081 0.008663 -P 5.77808 5.78897 8.82186 0.002339 -0.009102 0.001487 -P 2.92917 8.78072 8.7821 -0.004428 0.001078 0.005113 -P 8.78199 2.92756 8.78456 0.002264 -0.001516 0.003475 -P 8.78211 8.78092 2.9553 0.001209 0.000958 -0.003969 -P 2.93233 0.01452 0.00742 0.002144 -0.002763 0.002034 -P 0.0067 2.93943 0.00204 0.001446 -0.001848 0.003983 -P 0.00358 0.01145 2.93975 -0.000371 -0.001719 -0.000694 -P 2.92779 0.00504 5.85346 -0.004795 -0.001976 0.006501 -P 11.69209 2.9154 5.86163 0.001923 -0.003389 0.005937 -P 2.92711 5.84005 0.00815 -0.006146 0.004836 -0.003983 -P 0.01191 5.83402 2.94465 -0.002265 0.000495 -0.004054 -P 5.84992 2.91728 0.00244 0.006507 -0.004273 -0.001214 -P 5.84644 0.02162 2.94478 0.00081 -0.004244 -0.004933 -P 2.93058 5.85004 5.85279 -0.000751 0.00349 0.011014 -P 5.87316 2.94123 5.86128 0.00103 -0.007205 0.007277 -P 5.85341 5.84362 2.93941 0.005805 0.002917 -0.004551 -P 2.92899 2.92724 8.75145 -0.002799 0.000441 -0.002761 -P 2.92874 8.78165 2.87613 -0.003135 -0.001468 -0.004324 -P 8.78253 2.92717 2.90403 0.000848 0.001426 -0.007596 -P 2.9295 2.92751 2.9343 -0.004848 -7.0e-5 -0.006447 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86958487 stress="-0.22902 2.56172 0.05024 2.56172 -1.33264 0.00652 0.05024 0.00652 1.23376" pbc="T T T" -In 10.38586 10.35708 10.42026 -0.000816 0.003567 -0.00895 -In 10.38956 7.23788 7.17717 -0.011267 -0.004836 0.00393 -In 7.17395 10.32341 7.17698 0.006134 0.001124 -0.000368 -In 7.18154 7.2068 10.41758 -0.001452 -0.002067 0.016834 -In 1.46342 10.26068 7.33535 -0.005847 -0.000834 0.004684 -In 1.48068 7.32406 10.25672 -0.00889 0.001492 -0.007407 -In 10.25372 1.43974 7.349 -0.00556 0.011037 0.002717 -In 10.24872 7.30771 1.51819 -0.000977 0.002205 -0.003381 -In 7.33234 1.4653 10.25412 0.002195 0.006277 -0.009839 -In 7.3163 10.25455 1.51804 0.000568 -0.000435 -0.003912 -In 10.2519 10.24829 4.40376 -0.00232 0.003096 -0.002113 -In 10.23192 4.3904 10.25308 -0.001678 -0.00906 -0.006902 -In 4.37795 10.23767 10.255 0.005142 0.0029 -0.001961 -In 7.31246 7.31382 4.40364 0.000324 0.00023 -0.000734 -In 7.31182 4.41617 7.34881 0.001415 -0.008808 0.00177 -In 4.39485 7.30185 7.33485 0.00428 -0.000787 0.001379 -In 1.51235 1.51546 10.25502 0.003533 0.009467 -0.003464 -In 1.46632 10.26641 1.47313 0.008412 -0.003368 0.004003 -In 10.26044 1.47624 1.47484 0.003114 0.006051 -0.002879 -In 1.52394 7.30593 4.33789 -0.006694 0.000115 0.009478 -In 1.45595 4.38883 7.30537 -0.001558 0.00036 0.002864 -In 7.32374 1.49935 4.37187 -0.005173 0.006976 0.002381 -In 4.40233 1.46653 7.30517 0.003512 0.002135 0.001022 -In 7.30447 4.37896 1.47462 -0.002708 -0.003268 0.000306 -In 4.39152 7.29705 1.473 -0.005375 0.002628 0.003385 -In 10.24165 4.35537 4.37076 0.004717 -0.002599 -0.000286 -In 4.33325 10.25703 4.33663 0.008259 0.004976 0.011176 -In 4.34506 4.3391 10.25243 0.002923 0.00137 0.002974 -In 1.46673 1.47408 4.40323 -0.006615 -0.004493 0.007997 -In 1.46559 4.38874 1.47445 -0.008295 0.000117 -0.008265 -In 4.39317 1.46662 1.47445 0.00364 -0.006865 -0.010068 -In 4.39147 4.3815 4.40273 0.004194 0.00206 0.007775 -P 9.57651 9.52538 8.24923 -0.013721 -0.014972 0.003136 -P 7.99465 8.0436 8.25113 0.017832 0.01527 -0.017172 -P 0.08042 0.06806 8.82262 -0.001772 0.00335 0.000102 -P 0.03149 8.74885 0.06479 -0.001379 -0.00247 0.003699 -P 8.76914 0.01724 0.05347 -0.008526 0.003096 0.003393 -P 0.09693 8.78768 5.77356 -0.000467 0.000748 0.005003 -P 0.00978 5.85187 8.80533 -0.003074 -5.7e-5 -0.001962 -P 8.77326 0.03898 5.821 0.001751 0.009819 -0.001894 -P 8.79628 5.83786 0.05334 0.002867 0.000133 0.001443 -P 5.84762 0.00311 8.8049 0.009704 0.005883 0.000427 -P 5.82627 8.8141 0.0637 0.008983 -0.00505 0.003914 -P 8.79128 5.81546 5.81915 0.002707 -0.010171 0.002833 -P 5.75874 8.77459 5.7717 0.010227 0.001515 0.010147 -P 5.77843 5.78903 8.82281 0.002459 -0.010502 -0.005578 -P 2.9295 8.78072 8.78265 -0.007601 0.000152 0.004045 -P 8.78196 2.9279 8.78497 0.002109 -0.003819 0.004534 -P 8.78206 8.78079 2.95619 0.002769 0.002603 -0.006833 -P 2.93201 0.01405 0.00724 0.005718 -0.001854 0.001617 -P 0.00758 2.93879 0.00266 0.000859 0.002459 0.003175 -P 0.0041 0.0112 2.93937 -0.002555 -0.004633 0.003462 -P 2.92743 0.00398 5.85337 -0.005675 -0.004133 0.006161 -P 11.69263 2.91514 5.86117 0.000219 -0.001699 0.006869 -P 2.92742 5.84013 0.00773 -0.008295 0.004053 -0.003829 -P 0.01274 5.83414 2.94484 -0.002019 0.000647 -0.006352 -P 5.84859 2.91771 0.00281 0.008709 -0.006546 -0.002387 -P 5.84559 0.02147 2.94512 0.002155 -0.004076 -0.008567 -P 2.93141 5.85083 5.8527 -0.002943 0.00599 0.012971 -P 5.87238 2.94171 5.86107 0.003221 -0.009306 0.008948 -P 5.85301 5.8442 2.93963 0.00727 0.004423 -0.006477 -P 2.92895 2.92709 8.75051 -0.005307 -0.001052 -0.006316 -P 2.92887 8.78149 2.87609 -0.004806 -0.002331 -0.008938 -P 8.78242 2.92729 2.9034 -0.001747 0.001239 -0.012195 -P 2.92974 2.92739 2.93561 -0.006807 0.00053 -0.011523 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.83621866 stress="0.62001 2.7274 -0.04186 2.7274 -1.58575 0.13635 -0.04186 0.13635 1.19527" pbc="T T T" -In 10.41061 10.34656 10.42393 0.009509 0.012505 -0.022976 -In 10.42519 7.24749 7.15626 -0.046319 0.023434 0.042216 -In 7.13549 10.31355 7.1561 0.058872 -0.015857 0.043469 -In 7.1502 7.21474 10.42324 0.018366 -0.000288 -0.016867 -In 1.46473 10.2642 7.32867 -0.023776 -0.00226 0.012018 -In 1.47991 7.33127 10.25086 -0.023989 -0.001572 0.007119 -In 10.25606 1.42873 7.34748 0.012796 0.009687 -3.5e-5 -In 10.24561 7.30992 1.51153 0.014781 -0.003214 -0.031843 -In 7.34224 1.4588 10.24562 -0.000826 0.000739 0.00829 -In 7.31496 10.25114 1.51142 -0.003359 0.004103 -0.032302 -In 10.24803 10.24171 4.3942 0.023985 0.026564 0.042103 -In 10.22285 4.39344 10.24967 0.032408 -0.013163 0.026148 -In 4.3772 10.23252 10.25369 0.022961 0.015443 0.020076 -In 7.31281 7.31952 4.39409 -0.009452 -0.024886 0.039761 -In 7.30365 4.41962 7.34623 -0.000363 -0.044119 -0.009185 -In 4.39073 7.29802 7.32982 0.0129 0.011763 0.016011 -In 1.53859 1.53534 10.25552 -0.091329 -0.071422 0.040838 -In 1.50165 10.25922 1.50675 -0.119175 0.069142 -0.112528 -In 10.25609 1.48408 1.48733 0.032309 -0.032577 -0.053026 -In 1.53156 7.29128 4.32537 -0.071206 -0.030709 0.105666 -In 1.46462 4.38793 7.30827 -0.074668 0.01575 -0.040868 -In 7.31989 1.48734 4.36823 -0.003947 -0.000624 0.076784 -In 4.39224 1.46852 7.31151 0.074396 -0.014134 -0.035204 -In 7.30307 4.3728 1.48552 -0.005516 0.036117 -0.054637 -In 4.36031 7.29763 1.50264 0.134252 -0.058265 -0.109482 -In 10.24492 4.36766 4.37259 0.031336 -0.015687 0.08962 -In 4.32814 10.27305 4.32818 0.057119 0.020911 0.09655 -In 4.33932 4.33709 10.27659 0.063559 0.025694 -0.010339 -In 1.46683 1.47149 4.39867 -0.002706 0.045565 0.012359 -In 1.46171 4.39394 1.46621 -0.010794 -0.01018 0.010376 -In 4.39809 1.46681 1.46805 0.008884 0.019954 0.01302 -In 4.39143 4.3827 4.39811 0.006524 -0.043835 0.015522 -P 9.59654 9.48461 8.25739 0.020045 0.02043 0.017596 -P 7.96536 8.07703 8.25783 -0.013464 -0.011678 0.021075 -P 0.09851 0.07827 8.83035 -0.043545 -0.034268 -0.023324 -P 0.05956 8.75242 0.09001 -0.042985 -0.000215 -0.045259 -P 8.77858 0.01238 0.05256 -0.006421 -0.005364 -0.018404 -P 0.12218 8.79214 5.74186 -0.052338 0.024919 0.074524 -P 0.01385 5.84981 8.80423 -0.012956 0.002089 -0.009892 -P 8.7682 0.02263 5.82405 0.006683 -0.008761 0.04102 -P 8.78348 5.84166 0.05218 0.001785 0.010636 -0.028932 -P 5.84065 0.0044 8.8044 0.026751 -0.004806 -0.011445 -P 5.79537 8.80891 0.08961 0.065679 -0.000162 -0.054874 -P 8.79382 5.83125 5.82418 -0.026453 0.002813 0.052727 -P 5.73285 8.76939 5.74233 0.06403 -0.037761 0.080574 -P 5.75819 5.77736 8.83052 0.096409 0.061098 -0.071639 -P 2.9297 8.78456 8.77698 -0.009812 -0.022031 -0.017723 -P 8.78619 2.92463 8.77743 -0.037966 0.025017 -0.023515 -P 8.78084 8.7807 2.94935 -0.004092 0.000251 -0.027312 -P 2.9393 0.00933 0.01146 -0.031312 0.022212 -0.013425 -P 0.00594 2.93874 0.00338 -0.025472 0.01535 -0.03589 -P 0.00571 0.0065 2.93966 -0.0044 0.019401 -0.008956 -P 2.93187 0.00574 5.85027 -0.054487 0.043697 0.030546 -P 11.69543 2.91399 5.86245 -0.006962 0.010641 -0.001199 -P 2.92575 5.84979 0.0066 -0.060253 -0.00364 0.042551 -P 0.01117 5.83998 2.94138 -0.018167 -0.044348 -0.056138 -P 5.85896 2.91457 11.70481 0.020236 -0.036849 0.045728 -P 5.84371 0.0142 2.94119 0.039366 0.061125 -0.064839 -P 2.93039 5.84889 5.84592 0.003279 -0.031166 0.052243 -P 5.86289 2.92932 5.8535 0.062441 0.063696 0.056918 -P 5.84899 5.8467 2.93886 0.025685 -0.019754 -0.000245 -P 2.94506 2.94536 8.75004 -0.061836 -0.059992 0.018999 -P 2.93672 8.77623 2.91195 -0.044862 0.043681 -0.129013 -P 8.78075 2.93273 2.92389 0.00666 -0.030124 -0.078259 -P 2.9289 2.93207 2.9265 -0.0088 -0.030715 -0.002871 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86990947 stress="-0.26007 2.58478 0.04514 2.58478 -1.298 0.03061 0.04514 0.03061 1.22162" pbc="T T T" -In 10.38433 10.35783 10.41919 0.000681 0.003195 0.007127 -In 10.38725 7.23649 7.17743 -0.006161 -0.003225 0.001122 -In 7.17597 10.32442 7.17706 0.007261 0.006838 -0.000645 -In 7.18289 7.20618 10.41794 0.000559 -0.002116 0.001706 -In 1.4627 10.2606 7.33628 -0.004532 -0.002031 0.004935 -In 1.47986 7.3244 10.25667 -0.00746 0.000612 -0.005924 -In 10.25366 1.44041 7.34901 -0.004789 0.008487 0.004083 -In 10.24892 7.30785 1.51823 -0.002037 0.00217 -0.000167 -In 7.33195 1.46564 10.25418 0.004292 0.004686 -0.006833 -In 7.31619 10.25454 1.5181 0.002551 -0.00149 -0.000374 -In 10.25187 10.24879 4.40414 -0.002631 0.000353 -0.002286 -In 10.23231 4.38996 10.25335 -0.000827 -0.006277 -0.00455 -In 4.37864 10.23755 10.25505 0.004481 0.001862 -0.001499 -In 7.31249 7.31361 4.40413 0.00403 0.001407 -0.002447 -In 7.31175 4.41588 7.3487 0.003696 -0.009976 0.003289 -In 4.3957 7.30198 7.33545 0.0021 0.001583 0.004852 -In 1.51283 1.51598 10.2546 0.002144 0.003771 -0.000118 -In 1.46643 10.26584 1.47282 0.004855 -0.000945 0.002428 -In 10.26091 1.47643 1.475 0.001492 0.001357 -0.003048 -In 1.52339 7.30651 4.33891 -0.004821 -0.000518 0.005611 -In 1.45589 4.38942 7.30482 -0.001876 0.000179 0.004607 -In 7.32274 1.50052 4.37124 -0.002609 0.004162 -0.002408 -In 4.40241 1.46588 7.30456 0.000182 0.000299 0.004171 -In 7.30363 4.37905 1.47468 0.000305 -0.002062 -0.002103 -In 4.39162 7.29742 1.47242 -0.005115 0.000865 0.001662 -In 10.24235 4.35453 4.36973 0.004575 -0.003626 -0.001277 -In 4.33394 10.25652 4.33744 0.003847 0.00172 0.007147 -In 4.34481 4.33896 10.25183 7.0e-5 -0.000697 0.005744 -In 1.46649 1.47336 4.40366 -0.002862 -0.002856 0.004105 -In 1.46594 4.3886 1.47424 -0.006323 0.003381 -0.005608 -In 4.39263 1.4663 1.47413 0.003987 -0.00502 -0.005989 -In 4.39165 4.38209 4.40301 0.001213 0.001072 0.004959 -P 9.57493 9.52691 8.24904 -0.008989 -0.010356 -0.004009 -P 7.99652 8.04201 8.24964 0.006848 0.005235 -0.001809 -P 0.07993 0.06825 8.82315 4.7e-5 0.007422 -0.00294 -P 0.0305 8.74909 0.06445 -0.002306 0.002679 -0.000523 -P 8.76847 0.01777 0.05434 -0.004516 0.003873 -0.001454 -P 0.09591 8.78735 5.77508 -0.005369 0.00134 0.00517 -P 0.00942 5.85212 8.80511 -0.003476 -0.002868 -0.0003 -P 8.77334 0.04104 5.81982 0.001528 0.006941 -0.001437 -P 8.79668 5.83761 0.05404 0.004341 -0.004209 0.000279 -P 5.84817 0.00311 8.80482 0.00785 0.004531 -0.000749 -P 5.82777 8.81367 0.06315 0.002497 -0.002957 0.003893 -P 8.79146 5.81361 5.81804 -0.000939 -0.009798 0.000277 -P 5.7603 8.7751 5.77324 0.007066 -0.000594 0.007175 -P 5.77881 5.78848 8.82314 0.004916 -0.005549 -0.005767 -P 2.9293 8.78073 8.78326 -0.004103 6.5e-5 0.001446 -P 8.78206 2.92791 8.78551 0.000513 -0.002586 0.002155 -P 8.78218 8.78085 2.95642 0.002066 0.002599 -0.00487 -P 2.93212 0.01362 0.00721 0.003837 -0.000612 -0.002957 -P 0.00822 2.93849 0.00326 -0.000804 0.003532 -0.002497 -P 0.00432 0.01077 2.9393 -0.002427 -0.003997 0.002583 -P 2.92687 0.00303 5.85365 -0.003228 -0.003643 0.00601 -P 11.69301 2.91487 5.86124 -0.001179 0.001584 0.0053 -P 2.92717 5.84041 0.00723 -0.00676 0.002766 -0.00411 -P 0.01318 5.83425 2.94462 -0.001305 0.001205 -0.00436 -P 5.84818 2.91763 0.00294 0.006206 -0.004796 -0.004119 -P 5.84513 0.02115 2.94487 0.002856 -0.0015 -0.005917 -P 2.93181 5.85171 5.85337 -0.002506 0.004786 0.008663 -P 5.87204 2.94151 5.86142 0.002339 -0.00547 0.006267 -P 5.85314 5.84484 2.93942 0.003286 0.003032 -0.003716 -P 2.92864 2.92692 8.74952 -0.001108 0.001027 -0.005563 -P 2.92869 8.78126 2.87557 -0.00094 -0.001448 0.001443 -P 8.78224 2.92743 2.90229 -0.002342 0.000828 -0.007321 -P 2.92952 2.92735 2.93586 -0.004175 -0.000224 -0.008512 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87007141 stress="-0.2893 2.60606 0.0407 2.60606 -1.26463 0.05322 0.0407 0.05322 1.21054" pbc="T T T" -In 10.38289 10.35855 10.41817 0.002038 0.00289 0.022282 -In 10.38508 7.23517 7.17766 -0.001094 -0.001739 -0.001554 -In 7.17787 10.32538 7.17713 0.008285 0.012299 -0.000939 -In 7.18416 7.20559 10.41828 0.002526 -0.002268 -0.012302 -In 1.46202 10.26052 7.33716 -0.003374 -0.003189 0.005206 -In 1.47908 7.32472 10.25662 -0.006273 -0.000197 -0.004654 -In 10.2536 1.44105 7.34902 -0.004297 0.006296 0.005461 -In 10.24912 7.30798 1.51827 -0.003173 0.002136 0.002724 -In 7.33157 1.46596 10.25424 0.006405 0.00329 -0.004295 -In 7.31609 10.25453 1.51816 0.004544 -0.002503 0.002766 -In 10.25185 10.24927 4.40451 -0.003 -0.002214 -0.002525 -In 10.23268 4.38954 10.25362 -8.6e-5 -0.003855 -0.002544 -In 4.37929 10.23745 10.25509 0.003814 0.001027 -0.001162 -In 7.31253 7.31342 4.40459 0.007538 0.002528 -0.004079 -In 7.31169 4.4156 7.34859 0.005958 -0.01129 0.004821 -In 4.39649 7.30211 7.33602 -4.0e-6 0.003784 0.008061 -In 1.51329 1.51647 10.2542 0.000844 -0.001425 0.003042 -In 1.46654 10.2653 1.47253 0.001713 0.001361 0.001069 -In 10.26135 1.47662 1.47514 3.1e-5 -0.002942 -0.003244 -In 1.52288 7.30706 4.33986 -0.003089 -0.001277 0.001971 -In 1.45582 4.38999 7.30431 -0.002224 3.1e-5 0.006321 -In 7.3218 1.50163 4.37066 -6.9e-5 0.001371 -0.006782 -In 4.40248 1.46528 7.30399 -0.002909 -0.001498 0.007138 -In 7.30284 4.37914 1.47473 0.003202 -0.000974 -0.004383 -In 4.39171 7.29778 1.47188 -0.005026 -0.000828 0.000191 -In 10.24302 4.35375 4.36876 0.004466 -0.004595 -0.00218 -In 4.33459 10.25603 4.3382 -0.000218 -0.001119 0.003502 -In 4.34458 4.33883 10.25127 -0.002593 -0.002634 0.008421 -In 1.46625 1.47268 4.40407 0.000512 -0.001266 0.000613 -In 1.46627 4.38848 1.47405 -0.004477 0.006429 -0.003228 -In 4.39211 1.46599 1.47383 0.004255 -0.003376 -0.002297 -In 4.39181 4.38265 4.40327 -0.001491 5.3e-5 0.002507 -P 9.57343 9.52835 8.24885 -0.004734 -0.006093 -0.010746 -P 7.99829 8.0405 8.24822 -0.00335 -0.004047 0.012672 -P 0.07946 0.06844 8.82365 0.001762 0.011255 -0.005805 -P 0.02957 8.74932 0.06413 -0.00318 0.007518 -0.004507 -P 8.76783 0.01827 0.05516 -0.000724 0.004606 -0.006037 -P 0.09494 8.78704 5.77652 -0.009999 0.001895 0.005344 -P 0.00908 5.85236 8.8049 -0.003819 -0.005536 0.001251 -P 8.77342 0.043 5.81871 0.00132 0.004236 -0.001016 -P 8.79706 5.83736 0.05471 0.00571 -0.008294 -0.000804 -P 5.84869 0.00312 8.80473 0.006082 0.003295 -0.001865 -P 5.82919 8.81326 0.06264 -0.003602 -0.000988 0.003875 -P 8.79163 5.81185 5.817 -0.004375 -0.009473 -0.002147 -P 5.76177 8.77558 5.7747 0.004099 -0.002577 0.0044 -P 5.77917 5.78797 8.82345 0.007237 -0.000884 -0.005948 -P 2.92912 8.78074 8.78383 -0.000827 -1.3e-5 -0.001002 -P 8.78215 2.92792 8.78601 -0.000989 -0.001435 -8.0e-5 -P 8.78229 8.7809 2.95663 0.001411 0.002605 -0.003032 -P 2.93222 0.01322 0.00718 0.002103 0.000557 -0.007256 -P 0.00883 2.93821 0.00382 -0.002374 0.004545 -0.007845 -P 0.00453 0.01036 2.93924 -0.002313 -0.003407 0.001781 -P 2.92634 0.00213 5.85391 -0.000925 -0.003193 0.005865 -P 11.69337 2.91462 5.8613 -0.002504 0.004682 0.00383 -P 2.92693 5.84067 0.00676 -0.005327 0.001538 -0.004365 -P 0.0136 5.83436 2.94441 -0.00064 0.001729 -0.00248 -P 5.84779 2.91756 0.00305 0.003846 -0.003146 -0.005756 -P 5.8447 0.02084 2.94464 0.003509 0.000919 -0.003423 -P 2.93219 5.85253 5.85399 -0.002094 0.003664 0.004614 -P 5.87171 2.94133 5.86175 0.001523 -0.001859 0.003757 -P 5.85326 5.84544 2.93921 -0.000462 0.001741 -0.001108 -P 2.92834 2.92676 8.74859 0.002834 0.002979 -0.004859 -P 2.92851 8.78103 2.87507 0.002685 -0.000636 0.011187 -P 8.78208 2.92757 2.90123 -0.002909 0.000448 -0.002741 -P 2.92932 2.9273 2.93609 -0.001708 -0.000938 -0.005684 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.87033532 stress="-0.31003 2.58724 0.03102 2.58724 -1.24082 0.03795 0.03102 0.03795 1.19807" pbc="T T T" -In 10.38222 10.35914 10.41908 0.000227 0.004611 0.000644 -In 10.38379 7.23432 7.17769 -0.00224 -0.005594 -0.002954 -In 7.17948 10.32673 7.17711 0.006584 0.008671 -0.002231 -In 7.18504 7.20512 10.41766 0.001615 -0.003941 -0.001776 -In 1.46141 10.26026 7.338 -0.003495 -0.001925 0.003599 -In 1.47823 7.32488 10.25628 -0.005201 0.000278 -0.003567 -In 10.25328 1.44182 7.34939 -0.002101 0.003222 0.001504 -In 10.24902 7.3082 1.51848 -0.001709 0.000715 -3.7e-5 -In 7.33179 1.46635 10.25399 0.003636 0.000853 -0.002424 -In 7.31634 10.25436 1.51837 0.002654 -0.000684 -0.000129 -In 10.25164 10.24939 4.40455 -0.002886 -0.001351 0.000228 -In 10.23288 4.38905 10.2536 -0.000699 -0.001272 -0.001417 -In 4.37991 10.23746 10.25504 0.004385 -0.000355 -0.002014 -In 7.31304 7.31348 4.40458 0.005148 0.000617 -0.002186 -In 7.31205 4.41469 7.34885 0.003453 -0.007716 0.001839 -In 4.39694 7.30243 7.33687 0.000582 0.002432 0.005936 -In 1.51359 1.51665 10.25419 0.001637 -4.6e-5 0.000872 -In 1.46671 10.2651 1.47244 0.002676 0.001056 0.001042 -In 10.26159 1.47652 1.47501 0.000267 -0.002092 -0.002089 -In 1.52239 7.30729 4.34053 -0.003578 0.000204 0.002986 -In 1.45564 4.39031 7.30444 -0.000795 0.001232 0.00357 -In 7.32127 1.50233 4.36988 0.0008 0.000139 -0.005228 -In 4.40233 1.46484 7.30414 -0.002286 -0.002209 0.004388 -In 7.30262 4.37912 1.47447 0.001332 0.000875 -0.004168 -In 4.39143 7.29792 1.47159 -0.004471 -0.001737 0.000122 -In 10.24368 4.35301 4.36808 0.001857 -0.003321 -0.003127 -In 4.33493 10.25568 4.33886 0.001845 -0.00073 0.003509 -In 4.34428 4.33859 10.25151 -3.2e-5 0.000202 0.002692 -In 1.46616 1.47221 4.40434 0.001799 0.000487 0.000432 -In 1.46616 4.38884 1.47373 -0.002234 0.004474 -0.00199 -In 4.39211 1.46559 1.4735 0.002799 -0.000819 -0.001224 -In 4.39181 4.38296 4.40359 -0.002682 -0.000385 0.001193 -P 9.57228 9.52875 8.24804 0.00328 0.004432 0.004185 -P 7.99905 8.03939 8.24827 -0.006429 -0.005825 0.006709 -P 0.07932 0.06929 8.82354 -0.002191 0.005171 -0.00064 -P 0.02884 8.74995 0.06365 0.000528 0.002401 -0.000152 -P 8.76743 0.01886 0.05521 -0.001889 0.003505 -0.003165 -P 0.09374 8.78699 5.77767 -0.007297 0.000424 0.001494 -P 0.00864 5.85212 8.80487 -0.004424 -0.003725 0.000886 -P 8.77355 0.04436 5.81802 0.002923 0.005219 -0.004124 -P 8.79765 5.83668 0.05502 0.003188 -0.00431 -0.002836 -P 5.84938 0.00334 8.80456 0.003155 0.00148 0.000107 -P 5.82974 8.81296 0.06261 -0.002859 -0.002284 0.000975 -P 8.79143 5.81025 5.81627 -0.002822 -0.006015 -0.002946 -P 5.76286 8.77568 5.7758 0.005146 -0.000434 0.003306 -P 5.77985 5.78762 8.82324 0.001675 -0.004005 -0.001734 -P 2.92896 8.78075 8.78408 0.000637 0.000933 0.000919 -P 8.78214 2.92783 8.78629 0.000551 0.000271 0.000513 -P 8.78244 8.7811 2.95654 0.00141 0.001558 -0.000774 -P 2.93241 0.01304 0.00669 0.000879 -3.0e-5 -0.005279 -P 0.00901 2.93836 0.00362 -0.001651 0.001452 -0.005838 -P 0.00449 0.0099 2.93932 -0.001371 -0.001049 2.5e-5 -P 2.92598 0.00142 5.85445 -0.000102 -0.002069 0.004145 -P 11.6934 2.91478 5.86159 -0.000762 0.002847 0.001671 -P 2.92645 5.84092 0.00621 -0.003958 0.002506 -0.002973 -P 0.0138 5.83453 2.94413 -0.001156 0.002674 8.0e-5 -P 5.84782 2.91731 0.00273 0.002155 -0.001823 -0.003584 -P 5.84469 0.02072 2.94428 0.001628 -0.0008 0.000161 -P 2.93227 5.85323 5.85465 -0.001379 0.001617 0.002526 -P 5.87163 2.94111 5.86218 -0.000776 -0.001573 0.000394 -P 5.8533 5.84589 2.93903 -0.001562 -0.000592 -0.000237 -P 2.92836 2.92687 8.74775 0.002776 0.002758 0.001949 -P 2.9286 8.78087 2.87554 0.001121 0.000367 0.010406 -P 8.78179 2.92767 2.90047 0.000668 -0.000594 -0.000917 -P 2.9291 2.92721 2.93584 2.0e-5 -0.000377 -0.003243 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.84070549 stress="0.6495 2.28396 -0.18174 2.28396 -1.5658 -0.13778 -0.18174 -0.13778 1.16195" pbc="T T T" -In 10.41092 10.34706 10.42388 0.005432 0.005244 -0.027664 -In 10.42435 7.24799 7.15642 -0.04053 0.018774 0.049436 -In 7.13618 10.31298 7.15623 0.059492 -0.00804 0.051874 -In 7.14978 7.21425 10.42302 0.03206 0.010087 -0.016366 -In 1.46421 10.26424 7.32854 -0.018998 -0.003675 0.017944 -In 1.47958 7.33114 10.25093 -0.023132 0.000804 0.00745 -In 10.25627 1.4287 7.34714 0.011813 0.012687 0.006989 -In 10.24577 7.30971 1.51123 0.015238 0.00028 -0.033788 -In 7.3419 1.45885 10.24579 0.006113 -1.0e-5 0.006851 -In 7.31463 10.25129 1.51111 0.002796 0.001981 -0.033841 -In 10.24897 10.24266 4.39588 0.010888 0.01383 0.01818 -In 10.22416 4.39301 10.25087 0.013135 -0.006924 0.007705 -In 4.37837 10.23328 10.25447 0.004628 0.003756 0.009236 -In 7.31176 7.31855 4.39574 0.009605 -0.011514 0.015879 -In 7.30305 4.41828 7.34558 0.012439 -0.026983 0.002532 -In 4.39167 7.29821 7.32997 -0.003425 0.010783 0.017067 -In 1.53772 1.53495 10.25543 -0.096449 -0.081344 0.053927 -In 1.50055 10.25932 1.50585 -0.127799 0.086232 -0.123264 -In 10.25626 1.48383 1.48678 0.037312 -0.03567 -0.055355 -In 1.52782 7.28772 4.33088 -0.019228 0.02956 0.021588 -In 1.46351 4.38839 7.30719 -0.06993 0.009765 -0.028101 -In 7.3192 1.48703 4.37133 0.009408 0.005293 0.031622 -In 4.39414 1.46874 7.31124 0.053702 -0.021488 -0.037838 -In 7.30238 4.37385 1.48453 0.007721 0.023305 -0.047684 -In 4.36348 7.29642 1.5007 0.1014 -0.04724 -0.09677 -In 10.2465 4.36828 4.3768 0.007492 -0.0306 0.025415 -In 4.33337 10.27739 4.33441 -0.025836 -0.050373 0.000813 -In 4.34627 4.34219 10.2818 -0.048309 -0.05553 -0.10088 -In 1.46743 1.47275 4.39958 -0.015634 0.031086 -0.003172 -In 1.46156 4.39484 1.4667 -0.01 -0.031729 0.002656 -In 4.39977 1.46767 1.46901 -0.023566 0.007862 -0.003253 -In 4.39196 4.38155 4.39888 -0.00288 -0.031177 0.003503 -P 9.59597 9.48403 8.25721 0.037137 0.037864 0.025629 -P 7.96607 8.0777 8.25776 -0.0322 -0.02886 0.027746 -P 0.09829 0.07787 8.83027 -0.050126 -0.034813 -0.027431 -P 0.05942 8.75259 0.08988 -0.051153 -0.003899 -0.054347 -P 8.77877 0.01227 0.05263 -0.012102 -0.004425 -0.024493 -P 0.12192 8.79227 5.74247 -0.060035 0.028614 0.080543 -P 0.01405 5.84975 8.8043 -0.02036 0.003661 -0.013615 -P 8.76837 0.02266 5.82429 0.005035 -0.011794 0.046495 -P 8.78348 5.84185 0.05215 0.002201 0.009474 -0.035675 -P 5.84063 0.00457 8.80451 0.033762 -0.009407 -0.016414 -P 5.7958 8.80876 0.08939 0.073303 0.003199 -0.06422 -P 8.79385 5.83124 5.82445 -0.033747 0.003809 0.060446 -P 5.73344 8.76932 5.74306 0.068149 -0.046118 0.085778 -P 5.75916 5.77823 8.83047 0.100736 0.058396 -0.089023 -P 2.92888 8.7837 8.77627 0.004487 -0.009946 -0.007976 -P 8.78509 2.92498 8.77662 -0.024875 0.023895 -0.012478 -P 8.78089 8.78071 2.94738 -0.006151 4.7e-5 0.006114 -P 2.9384 0.00866 0.01085 -0.020922 0.041468 -0.004664 -P 0.00468 2.93933 0.00205 -0.005497 0.006592 -0.017114 -P 0.00523 0.00613 2.93909 0.004337 0.031798 0.000476 -P 2.93071 0.00568 5.84979 -0.04448 0.055536 0.047744 -P 11.69532 2.9147 5.86204 -0.006146 -0.001862 0.007217 -P 2.92441 5.84945 0.00742 -0.047073 0.002282 0.035816 -P 0.01215 5.8398 2.93939 -0.042602 -0.050915 -0.028485 -P 5.85818 2.91436 11.70503 0.041897 -0.042149 0.052814 -P 5.84302 0.01449 2.93915 0.063062 0.069513 -0.03845 -P 2.929 5.84911 5.84615 0.033543 -0.044088 0.061183 -P 5.86449 2.93055 5.85448 0.044526 0.054 0.050418 -P 5.84972 5.84693 2.93809 0.017296 -0.029395 0.015773 -P 2.93841 2.93853 8.74555 0.043702 0.049374 0.095224 -P 2.93361 8.77695 2.90264 0.00599 0.031016 0.020084 -P 8.78081 2.93105 2.92033 0.005342 -0.003906 -0.025391 -P 2.92847 2.93108 2.92644 -0.001995 -0.017996 -0.002418 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85226022 stress="0.53337 2.32078 -0.06206 2.32078 -1.61479 -0.0942 -0.06206 -0.0942 1.22669" pbc="T T T" -In 10.41129 10.34748 10.42246 -0.015586 0.010065 -0.004466 -In 10.42204 7.2491 7.15898 -0.04896 0.010021 0.050388 -In 7.13941 10.31239 7.1589 0.055349 -0.011158 0.051099 -In 7.15127 7.21461 10.42212 0.03836 -0.000611 -0.00676 -In 1.46309 10.26407 7.3294 -0.005172 -0.002611 0.018657 -In 1.4783 7.33114 10.25133 -0.012053 -0.004608 -0.00153 -In 10.25693 1.42934 7.34739 -0.005008 0.017946 0.009374 -In 10.24659 7.30966 1.50943 -0.001207 -0.000975 -0.018258 -In 7.3421 1.45887 10.24619 0.005931 0.002189 -0.000166 -In 7.31466 10.25144 1.50929 0.011195 0.003591 -0.018026 -In 10.24982 10.24366 4.39732 -0.003303 0.010614 0.002298 -In 10.22523 4.39252 10.25163 -0.003153 -0.001681 -0.011242 -In 4.37897 10.23371 10.25519 -0.005139 0.006074 -0.003838 -In 7.31192 7.31767 4.39705 0.015941 -0.010895 0.005211 -In 7.30349 4.4165 7.3455 0.023383 -0.00543 0.007481 -In 4.3918 7.29882 7.33089 -0.004247 0.002803 0.012589 -In 1.53256 1.5307 10.25813 -0.062468 -0.044606 0.010091 -In 1.49373 10.26372 1.49932 -0.074506 0.040341 -0.072717 -In 10.2582 1.48194 1.48381 0.012168 -0.018663 -0.037077 -In 1.52568 7.2881 4.3337 -0.002693 0.030597 -0.000699 -In 1.45962 4.38903 7.30542 -0.029042 -0.008648 0.007954 -In 7.31946 1.48721 4.3739 0.025145 0.018188 0.014571 -In 4.39745 1.46772 7.30923 0.023917 0.005271 -0.005328 -In 7.30255 4.37535 1.4818 0.020929 0.011209 -0.02366 -In 4.3696 7.29365 1.49519 0.051749 -0.008019 -0.045683 -In 10.24737 4.36692 4.37939 -0.029179 -0.019754 0.001918 -In 4.3337 10.27619 4.33639 -0.01085 -0.037529 -0.008477 -In 4.34599 4.34097 10.27832 -0.011886 -0.016451 -0.074755 -In 1.46682 1.47472 4.39971 -0.012099 0.019579 -0.005109 -In 1.46101 4.39352 1.46699 -0.007542 -0.032819 0.005692 -In 4.39909 1.46833 1.46914 -0.022177 0.001299 -0.002342 -In 4.39198 4.37961 4.3993 -0.003429 -0.019857 0.002709 -P 9.59768 9.48577 8.25846 -0.00816 0.007581 0.005894 -P 7.96467 8.07645 8.25915 0.017208 0.002592 0.006698 -P 0.09568 0.07599 8.82885 -0.034428 -0.018873 -0.020255 -P 0.05679 8.75245 0.08709 -0.044316 -0.003976 -0.049889 -P 8.77822 0.01201 0.05141 0.002929 -0.008897 -0.028106 -P 0.11879 8.79376 5.74674 -0.042003 0.009495 0.054631 -P 0.01308 5.84992 8.80362 -0.020564 0.005621 -0.003405 -P 8.76867 0.02208 5.82672 0.008167 -0.001476 0.03187 -P 8.78359 5.84238 0.05034 0.008332 0.009051 -0.030603 -P 5.84234 0.00414 8.80371 0.025297 -0.008757 -0.003952 -P 5.79965 8.80887 0.08607 0.053457 0.009132 -0.052855 -P 8.79215 5.83143 5.8276 -0.007781 -0.005821 0.037116 -P 5.73707 8.76696 5.74764 0.04228 -0.009674 0.053781 -P 5.76456 5.78146 8.82595 0.050124 0.019172 -0.035419 -P 2.92885 8.78292 8.77565 0.001477 0.000998 0.009487 -P 8.78349 2.9263 8.77573 -0.001912 0.008728 0.004347 -P 8.78059 8.78072 2.94707 0.001996 0.000904 0.010485 -P 2.93707 0.01055 0.01042 -0.00433 0.025503 -0.005304 -P 0.00401 2.93984 0.00077 -0.002089 0.000132 -0.003833 -P 0.0053 0.00762 2.93893 -0.003719 0.029738 0.009833 -P 2.9281 0.00848 5.85206 -0.023605 0.032047 0.026954 -P 11.69497 2.91483 5.86228 -0.007124 -0.012833 0.009254 -P 2.92161 5.84946 0.00949 -0.015561 -0.012587 0.0016 -P 0.01029 5.83717 2.93732 -0.028698 -0.027505 0.001248 -P 5.86006 2.91215 0.00026 0.013796 -0.012372 0.014512 -P 5.846 0.0181 2.93656 0.02914 0.0293 -0.001497 -P 2.93027 5.84694 5.84932 0.019841 -0.025285 0.031677 -P 5.86724 2.93367 5.85735 0.024918 0.025292 0.020601 -P 5.85082 5.84551 2.93865 0.014167 -0.027406 0.015596 -P 2.93855 2.9389 8.74898 0.006381 0.009488 0.051396 -P 2.93295 8.77874 2.90076 7.4e-5 0.013199 -0.013789 -P 8.7811 2.93033 2.91793 0.012137 -0.001055 -0.009092 -P 2.92823 2.92986 2.9263 -0.001798 -0.006931 0.00112 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.85679237 stress="0.41769 2.36004 0.07004 2.36004 -1.6518 -0.0467 0.07004 -0.0467 1.31384" pbc="T T T" -In 10.41171 10.34795 10.42087 -0.039268 0.015603 0.022006 -In 10.41944 7.25035 7.16185 -0.058464 0.000163 0.051594 -In 7.14304 10.31174 7.16189 0.050663 -0.014662 0.050361 -In 7.15294 7.21501 10.42111 0.045439 -0.012932 0.004357 -In 1.46183 10.26387 7.33038 0.010489 -0.001368 0.019447 -In 1.47687 7.33114 10.25178 0.000426 -0.010739 -0.011569 -In 10.25767 1.43005 7.34767 -0.023882 0.023944 0.012 -In 10.24751 7.30961 1.50741 -0.019587 -0.002447 -0.00084 -In 7.34233 1.45888 10.24664 0.005682 0.004761 -0.008081 -In 7.31471 10.25161 1.50725 0.020538 0.005447 -0.000223 -In 10.25077 10.24478 4.39894 -0.019098 0.007143 -0.015444 -In 10.22644 4.39198 10.25248 -0.021519 0.004329 -0.032583 -In 4.37964 10.23419 10.25599 -0.016035 0.008676 -0.01845 -In 7.3121 7.31667 4.39853 0.023002 -0.010244 -0.006762 -In 7.30399 4.4145 7.34542 0.036034 0.019059 0.013407 -In 4.39193 7.2995 7.33191 -0.00536 -0.006198 0.007645 -In 1.52676 1.52593 10.26117 -0.025263 -0.003914 -0.038489 -In 1.48607 10.26866 1.49199 -0.015486 -0.01009 -0.01694 -In 10.26038 1.47982 1.48047 -0.016029 0.000359 -0.016633 -In 1.52328 7.28853 4.33686 0.015725 0.031782 -0.025406 -In 1.45525 4.38975 7.30344 0.016275 -0.028474 0.04783 -In 7.31975 1.4874 4.37678 0.042663 0.032539 -0.004547 -In 4.40117 1.46657 7.30699 -0.008717 0.034655 0.030399 -In 7.30275 4.37705 1.47874 0.035654 -0.002229 0.003232 -In 4.37648 7.29054 1.48901 -0.002503 0.034051 0.010094 -In 10.24835 4.3654 4.38231 -0.070234 -0.007397 -0.0247 -In 4.33406 10.27484 4.33862 0.005094 -0.023719 -0.018629 -In 4.34568 4.3396 10.2744 0.028891 0.027184 -0.044644 -In 1.46614 1.47693 4.39985 -0.008131 0.006752 -0.007265 -In 1.46038 4.39203 1.46732 -0.00479 -0.034147 0.0091 -In 4.39834 1.46908 1.46929 -0.020733 -0.006063 -0.0013 -In 4.392 4.37743 4.39977 -0.003998 -0.007301 0.001916 -P 9.59959 9.48772 8.25985 -0.058172 -0.02576 -0.016724 -P 7.96309 8.07504 8.2607 0.071752 0.037194 -0.017455 -P 0.09275 0.07386 8.82726 -0.016693 -0.000817 -0.012258 -P 0.05383 8.75228 0.08396 -0.036544 -0.004101 -0.04482 -P 8.7776 0.01172 0.05004 0.019862 -0.013892 -0.032158 -P 0.11528 8.79544 5.75154 -0.021995 -0.011823 0.025663 -P 0.01199 5.85011 8.80287 -0.020804 0.00783 0.008047 -P 8.76901 0.02142 5.82944 0.01171 0.01017 0.015385 -P 8.78372 5.84299 0.0483 0.015276 0.008542 -0.024906 -P 5.84425 0.00367 8.80281 0.015753 -0.007962 0.010012 -P 5.80398 8.809 0.08233 0.031006 0.015982 -0.040034 -P 8.79024 5.83164 5.83113 0.021385 -0.016379 0.010974 -P 5.74116 8.76432 5.75278 0.013716 0.030859 0.01824 -P 5.77063 5.78509 8.82087 -0.005898 -0.023774 0.023677 -P 2.92881 8.78205 8.77495 -0.002006 0.013304 0.029058 -P 8.78169 2.92778 8.77473 0.024083 -0.008515 0.023497 -P 8.78026 8.78073 2.94673 0.01106 0.001847 0.015325 -P 2.93556 0.01267 0.00994 0.014462 0.007483 -0.005825 -P 0.00326 2.94042 -0.00067 0.001872 -0.007144 0.011151 -P 0.00537 0.0093 2.93876 -0.012652 0.027348 0.020327 -P 2.92516 0.01162 5.85461 -0.000523 0.006036 0.004097 -P 11.69458 2.91497 5.86255 -0.008202 -0.025409 0.01155 -P 2.91846 5.84947 0.01182 0.019417 -0.02837 -0.036207 -P 0.00821 5.83421 2.935 -0.013604 -0.001529 0.03436 -P 5.86217 2.90968 0.00334 -0.017147 0.020452 -0.028138 -P 5.84935 0.02215 2.93366 -0.007886 -0.015015 0.039075 -P 2.93169 5.84451 5.85288 0.004686 -0.004504 -0.001042 -P 5.87034 2.93717 5.86056 0.002152 -0.007504 -0.013543 -P 5.85205 5.84392 2.93928 0.01062 -0.025091 0.015217 -P 2.93871 2.93932 8.75282 -0.035765 -0.035411 0.001893 -P 2.9322 8.78076 2.89865 -0.00651 -0.006241 -0.049619 -P 8.78142 2.92952 2.91524 0.019696 0.002133 0.009213 -P 2.92797 2.92849 2.92614 -0.001585 0.005538 0.005086 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86122368 stress="0.50398 2.49714 0.0362 2.49714 -1.53073 0.00408 0.0362 0.00408 1.25705" pbc="T T T" -In 10.40942 10.34908 10.42169 -0.027511 0.007559 -0.018938 -In 10.41491 7.25079 7.16604 -0.030027 -0.0106 0.025208 -In 7.14744 10.3106 7.16605 0.025998 0.006685 0.023519 -In 7.15634 7.21434 10.42104 0.029418 -0.00851 -0.020744 -In 1.46204 10.26372 7.33192 0.00911 0.000711 0.006027 -In 1.47641 7.33047 10.25122 0.004727 -0.014394 -0.004412 -In 10.25645 1.43178 7.34851 -0.01392 0.013093 0.0062 -In 10.24661 7.30943 1.50665 -0.007176 -0.004354 0.00896 -In 7.34276 1.45918 10.24629 -0.003807 0.005144 -0.00064 -In 7.31599 10.252 1.50654 0.010981 0.009354 0.009195 -In 10.24991 10.24561 4.39854 -0.006423 0.006561 -0.002203 -In 10.22552 4.39206 10.25076 -0.003615 0.001205 -0.014941 -In 4.37888 10.2349 10.25512 -0.006491 0.011939 -0.010428 -In 7.31358 7.3157 4.39862 0.008557 -0.006854 0.004641 -In 7.3064 4.41499 7.34622 0.02095 0.010835 0.010043 -In 4.39165 7.29935 7.33274 9.0e-6 -0.003172 0.004199 -In 1.52319 1.52404 10.25982 -0.016016 -0.004127 -0.025359 -In 1.48246 10.26974 1.48841 -0.010316 -0.012499 -0.005398 -In 10.26014 1.47911 1.47829 -0.0155 0.001265 -0.007869 -In 1.52343 7.29066 4.33637 0.009524 0.021441 -0.011338 -In 1.45475 4.38823 7.30573 0.012457 -0.019955 0.029908 -In 7.3225 1.48949 4.37749 0.027479 0.014085 -0.00196 -In 4.40191 1.46832 7.3081 -0.008297 0.020782 0.02239 -In 7.30503 4.37749 1.47788 0.022903 -0.006612 0.000211 -In 4.3787 7.29158 1.4875 0.000991 0.01975 0.002488 -In 10.24433 4.36441 4.38179 -0.033633 -0.006013 -0.005185 -In 4.3345 10.2729 4.33823 -0.004042 -0.013911 -0.005179 -In 4.34737 4.34081 10.27028 0.014357 0.010939 -0.023644 -In 1.46541 1.47811 4.39944 -0.000442 0.000825 0.00506 -In 1.45987 4.38939 1.468 -0.003882 -0.006802 0.0073 -In 4.39679 1.46897 1.46927 0.001302 -0.005164 0.003873 -In 4.39176 4.37622 4.40005 -0.001615 -0.001577 0.006547 -P 9.59664 9.4868 8.2593 0.017402 0.049623 0.014199 -P 7.96699 8.07686 8.26015 -0.001381 -0.040769 0.007952 -P 0.09071 0.07308 8.82595 -0.021374 -0.004376 -0.002577 -P 0.05054 8.75197 0.08009 -0.023508 -0.007338 -0.024292 -P 8.77862 0.01076 0.04757 0.000247 0.003487 -0.009206 -P 0.11271 8.79528 5.75479 -0.014434 -0.017596 0.011923 -P 0.01032 5.85066 8.80311 -0.011973 0.003402 0.007078 -P 8.76986 0.02182 5.83134 0.005005 0.013787 0.003979 -P 8.78471 5.84373 0.04605 0.019122 -0.004281 -0.006788 -P 5.84589 0.00301 8.80312 0.007172 8.1e-5 0.0085 -P 5.80739 8.81003 0.07856 0.016514 0.01149 -0.022551 -P 8.7909 5.8307 5.83303 0.015765 -0.010208 -0.003386 -P 5.74342 8.76532 5.75568 0.011262 0.023022 0.005934 -P 5.77236 5.78487 8.82058 0.002209 -0.006308 0.01851 -P 2.92868 8.78258 8.77651 -0.002506 0.003894 0.019344 -P 8.78256 2.92776 8.77584 0.012152 -0.008425 0.017846 -P 8.78083 8.78085 2.94756 0.00658 0.000215 0.004303 -P 2.93594 0.01387 0.00941 4.2e-5 -0.000694 -0.011597 -P 0.00311 2.94018 -0.00047 -0.00779 -0.003898 -0.002414 -P 0.00462 0.01158 2.93996 -0.011643 0.008664 0.002881 -P 2.92412 0.01307 5.85575 0.014172 -0.007704 -0.007886 -P 11.69394 2.91344 5.86335 -0.01497 -4.8e-5 0.002437 -P 2.91858 5.84771 0.01037 0.021531 -0.020976 -0.022804 -P 0.00664 5.83309 2.93634 -0.00427 0.004611 0.024705 -P 5.86183 2.91009 0.00266 -0.014775 0.020921 -0.023592 -P 5.85001 0.02262 2.93508 -0.003733 -0.011147 0.02804 -P 2.93247 5.84339 5.85405 -0.012293 0.003707 -0.00836 -P 5.87154 2.93792 5.86083 0.003966 -0.00729 -0.006933 -P 5.85314 5.84182 2.94044 0.005768 -0.007939 0.000951 -P 2.93655 2.93726 8.75427 -0.021125 -0.025526 0.000977 -P 2.93154 8.78107 2.89484 -0.009202 0.002393 -0.041312 -P 8.78276 2.92937 2.91488 0.009442 -0.005454 -0.010902 -P 2.92778 2.92836 2.9264 0.000577 0.00305 0.007508 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86226312 stress="0.57365 2.59929 0.01151 2.59929 -1.43331 0.04206 0.01151 0.04206 1.21857" pbc="T T T" -In 10.40771 10.34993 10.4223 -0.018515 0.001445 -0.049548 -In 10.41154 7.25112 7.16917 -0.008629 -0.018937 0.005566 -In 7.15071 10.30975 7.16915 0.007369 0.022951 0.003472 -In 7.15887 7.21385 10.42098 0.017356 -0.005145 -0.03943 -In 1.4622 10.26361 7.33307 0.008092 0.002247 -0.003939 -In 1.47606 7.32998 10.2508 0.007956 -0.017126 0.000906 -In 10.25553 1.43307 7.34914 -0.006548 0.004996 0.001899 -In 10.24594 7.30931 1.5061 0.002033 -0.005759 0.016268 -In 7.34308 1.45941 10.24604 -0.010855 0.005432 0.004874 -In 7.31696 10.2523 1.506 0.003898 0.012236 0.016201 -In 10.24927 10.24623 4.39824 0.002969 0.006161 0.007644 -In 10.22483 4.39212 10.24947 0.009684 -0.00104 -0.001806 -In 4.37831 10.23542 10.25447 0.000633 0.014395 -0.004442 -In 7.31469 7.31497 4.39869 -0.002122 -0.004361 0.013088 -In 7.30819 4.41535 7.34682 0.009709 0.004741 0.007609 -In 4.39143 7.29924 7.33335 0.004026 -0.000928 0.001613 -In 1.52054 1.52264 10.25882 -0.009204 -0.004281 -0.01556 -In 1.47978 10.27054 1.48574 -0.00643 -0.014207 0.003185 -In 10.25995 1.47859 1.47666 -0.01511 0.001928 -0.001295 -In 1.52354 7.29224 4.33601 0.004908 0.013777 -0.001015 -In 1.45438 4.3871 7.30743 0.009618 -0.013634 0.016528 -In 7.32455 1.49104 4.37803 0.016188 0.00037 -1.1e-5 -In 4.40247 1.46963 7.30893 -0.008012 0.010514 0.016443 -In 7.30673 4.37782 1.47724 0.013416 -0.00987 -0.001998 -In 4.38035 7.29235 1.48638 0.003528 0.009168 -0.003097 -In 10.24134 4.36368 4.38139 -0.00639 -0.004758 0.009347 -In 4.33483 10.27146 4.33794 -0.01071 -0.006654 0.00466 -In 4.34862 4.34171 10.26721 0.003393 -0.001248 -0.007826 -In 1.46485 1.47899 4.39914 0.005295 -0.003551 0.014244 -In 1.45949 4.38743 1.4685 -0.003232 0.013507 0.005958 -In 4.39564 1.46888 1.46924 0.017697 -0.004492 0.007749 -In 4.39158 4.37532 4.40026 0.00016 0.002661 0.009995 -P 9.59445 9.48611 8.25888 0.075123 0.107146 0.037339 -P 7.96991 8.07822 8.25975 -0.057262 -0.100304 0.027085 -P 0.08918 0.0725 8.82497 -0.024892 -0.007059 0.004596 -P 0.04809 8.75174 0.07721 -0.01379 -0.009856 -0.009034 -P 8.77938 0.01004 0.04573 -0.014659 0.016679 0.008112 -P 0.11079 8.79517 5.75721 -0.0088 -0.021788 0.001697 -P 0.00908 5.85107 8.80329 -0.005373 0.000124 0.006338 -P 8.77049 0.02213 5.83275 1.0e-6 0.016491 -0.004565 -P 8.78545 5.84428 0.04437 0.022124 -0.013954 0.006823 -P 5.84711 0.00252 8.80335 0.000794 0.006028 0.007387 -P 5.80994 8.81081 0.07575 0.005762 0.008243 -0.009591 -P 8.7914 5.83 5.83445 0.011664 -0.005608 -0.014181 -P 5.7451 8.76606 5.75784 0.009387 0.017161 -0.00321 -P 5.77365 5.7847 8.82037 0.008358 0.006794 0.014541 -P 2.92858 8.78297 8.77768 -0.002908 -0.003147 0.012097 -P 8.78322 2.92775 8.77668 0.003188 -0.008398 0.013624 -P 8.78126 8.78093 2.94818 0.003244 -0.001023 -0.003925 -P 2.93622 0.01476 0.00902 -0.010747 -0.006831 -0.01595 -P 0.00301 2.93999 -0.00033 -0.014951 -0.00151 -0.012541 -P 0.00405 0.01327 2.94086 -0.010983 -0.005276 -0.010166 -P 2.92334 0.01416 5.85659 0.024995 -0.017858 -0.016692 -P 11.69346 2.9123 5.86396 -0.019939 0.018762 -0.004278 -P 2.91867 5.8464 0.00929 0.023097 -0.015491 -0.012969 -P 0.00548 5.83226 2.93733 0.002638 0.009187 0.017511 -P 5.86158 2.9104 0.00215 -0.012987 0.021268 -0.020262 -P 5.85051 0.02297 2.93614 -0.000674 -0.008316 0.019816 -P 2.93305 5.84256 5.85492 -0.024814 0.009764 -0.013733 -P 5.87243 2.93847 5.86103 0.005313 -0.007133 -0.002019 -P 5.85395 5.84025 2.9413 0.002258 0.004789 -0.009641 -P 2.93494 2.93573 8.75535 -0.010113 -0.018121 0.000315 -P 2.93105 8.7813 2.892 -0.011165 0.008743 -0.035091 -P 8.78375 2.92926 2.91461 0.001725 -0.011226 -0.026041 -P 2.92764 2.92827 2.92659 0.002214 0.001183 0.009322 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.8644083 stress="0.31043 2.49616 -0.01789 2.49616 -1.53234 0.02718 -0.01789 0.02718 1.4064" pbc="T T T" -In 10.40481 10.35081 10.41933 -0.003474 0.004973 0.025107 -In 10.40782 7.25007 7.17244 -0.009275 -0.001919 0.005777 -In 7.15426 10.31061 7.17226 0.012804 0.013139 0.003025 -In 7.16244 7.21303 10.41811 0.001535 -0.008177 0.031678 -In 1.46293 10.26367 7.33385 0.002149 -0.000484 -0.013487 -In 1.4763 7.3283 10.25048 0.006998 -0.014452 0.012488 -In 10.25423 1.43462 7.34985 0.001939 0.000899 -0.004882 -In 10.24547 7.30878 1.50674 0.011469 -0.004688 0.015233 -In 7.3426 1.46 10.24615 -0.015721 0.00649 0.012761 -In 7.31812 10.25344 1.50667 -0.005912 0.007021 0.013953 -In 10.24889 10.24724 4.39851 0.00877 6.7e-5 0.013012 -In 10.22489 4.3921 10.24815 0.016313 -0.003149 0.010435 -In 4.37783 10.23693 10.25356 0.006948 0.007737 0.004359 -In 7.31557 7.31398 4.39969 -0.009227 0.001893 0.009341 -In 7.31054 4.41603 7.34791 -0.001359 -0.006649 0.001414 -In 4.39152 7.29907 7.33404 0.002996 0.003529 -0.006315 -In 1.51743 1.52104 10.25679 -0.009576 -0.008052 0.007544 -In 1.47685 10.27027 1.48351 -0.014648 -0.003805 -0.008275 -In 10.25871 1.47824 1.47506 -0.001699 -0.003027 -0.003882 -In 1.52399 7.29468 4.3356 -0.000719 0.00818 -0.000114 -In 1.45472 4.38508 7.31018 -0.003445 0.002723 -0.004741 -In 7.32759 1.4925 4.37852 -0.002385 -0.008413 -0.003823 -In 4.40241 1.47158 7.31086 0.00098 -0.009136 -0.001537 -In 7.30925 4.37742 1.47651 -0.004693 -0.003962 -0.010918 -In 4.38213 7.29372 1.48512 0.011306 -0.004316 -0.018185 -In 10.23812 4.36266 4.3817 0.017198 -0.004275 0.00206 -In 4.33437 10.26965 4.338 -0.012033 -0.008608 -0.001687 -In 4.35002 4.34246 10.26382 -0.012808 -0.015734 -0.000369 -In 1.46473 1.47955 4.39988 0.001819 -0.007978 0.015737 -In 1.45891 4.38659 1.46939 -0.003461 0.022864 -0.001145 -In 4.39584 1.46848 1.46978 0.021518 -0.0037 0.002423 -In 4.39143 4.37469 4.40117 0.003607 0.009896 0.008803 -P 9.59778 9.49311 8.26116 -0.049652 0.000237 -0.034362 -P 7.96851 8.07232 8.2613 0.061647 0.001966 -0.035333 -P 0.086 0.07146 8.8244 -0.006647 0.000799 -0.007754 -P 0.04485 8.75083 0.07392 -0.005844 -0.002377 -0.000379 -P 8.77903 0.01057 0.04462 -0.017471 0.016307 0.013999 -P 0.10839 8.7935 5.75956 -0.005597 -0.010336 0.003204 -P 0.00755 5.85146 8.80391 0.009388 -0.007623 -0.000222 -P 8.77107 0.02358 5.83373 0.001252 0.01259 -0.010454 -P 8.78771 5.84379 0.04331 0.008805 -0.013327 0.01355 -P 5.84829 0.00249 8.80409 -0.007874 0.013289 -0.000109 -P 5.8127 8.81211 0.07247 0.004712 -0.001723 -3.8e-5 -P 8.79269 5.82895 5.83474 -0.004721 -0.003406 -0.016408 -P 5.74732 8.76798 5.75961 0.007539 0.003116 0.0013 -P 5.77543 5.78503 8.82121 0.004147 0.007558 -0.008241 -P 2.92828 8.78311 8.77961 0.000183 -0.007973 -0.001811 -P 8.78404 2.92714 8.77841 -0.008622 -0.001655 0.004885 -P 8.78188 8.78094 2.94848 -0.002964 -0.001383 -0.00031 -P 2.93572 0.0151 0.00752 -0.017015 -0.003108 -0.005035 -P 0.00184 2.93972 -0.00109 -0.006081 0.000475 -0.009885 -P 0.00275 0.01446 2.94096 -0.001672 -0.010558 -0.014514 -P 2.9244 0.01389 5.85618 0.020019 -0.013136 -0.006447 -P 11.6916 2.91259 5.86421 -0.008837 0.020615 -0.001726 -P 2.9204 5.84409 0.00738 0.013462 -0.003282 0.006122 -P 0.00459 5.83215 2.93949 0.007668 0.006597 0.008217 -P 5.86042 2.91221 0.00024 -0.004772 0.00949 -0.001985 -P 5.85092 0.0227 2.93854 0.003095 -0.000846 0.009447 -P 2.93182 5.84249 5.85474 -0.019898 0.00988 -0.003918 -P 5.87363 2.93847 5.86107 0.006564 -0.00101 0.009328 -P 5.85486 5.83914 2.94141 -0.000611 0.011593 -0.012786 -P 2.93273 2.93303 8.75636 0.00734 0.001093 0.002498 -P 2.9298 8.78213 2.88688 -0.002814 0.007022 -0.004221 -P 8.78479 2.92836 2.91251 -0.005136 -0.007347 -0.017741 -P 2.92766 2.92826 2.92744 0.002495 -0.002426 0.005339 -65 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-312.86440884 stress="0.31263 2.49689 -0.01773 2.49689 -1.53162 0.02731 -0.01773 0.02731 1.40515" pbc="T T T" -In 10.40484 10.3508 10.41935 -0.003623 0.004942 0.02447 -In 10.40785 7.25008 7.17242 -0.009303 -0.002059 0.005806 -In 7.15423 10.3106 7.17223 0.012794 0.013217 0.003058 -In 7.16242 7.21303 10.41814 0.001692 -0.008153 0.03108 -In 1.46292 10.26367 7.33384 0.002201 -0.000461 -0.013395 -In 1.4763 7.32831 10.25048 0.007007 -0.014486 0.012389 -In 10.25424 1.4346 7.34984 0.00185 0.00095 -0.004813 -In 10.24548 7.30878 1.50673 0.011387 -0.004695 0.015244 -In 7.3426 1.46 10.24614 -0.015686 0.006499 0.012694 -In 7.31811 10.25343 1.50666 -0.005823 0.007067 0.013977 -In 10.2489 10.24723 4.39851 0.008712 0.000126 0.012972 -In 10.22489 4.3921 10.24817 0.016255 -0.003136 0.010307 -In 4.37784 10.23692 10.25356 0.006893 0.007801 0.004279 -In 7.31556 7.31399 4.39968 -0.009152 0.001831 0.009383 -In 7.31052 4.41602 7.3479 -0.001245 -0.006559 0.001478 -In 4.39152 7.29907 7.33403 0.003008 0.003487 -0.006205 -In 1.51745 1.52105 10.25681 -0.009595 -0.008037 0.007342 -In 1.47687 10.27027 1.48352 -0.014602 -0.003887 -0.008203 -In 10.25872 1.47824 1.47508 -0.00183 -0.00299 -0.003888 -In 1.52399 7.29466 4.3356 -0.000673 0.008245 -0.000126 -In 1.45472 4.3851 7.31016 -0.003339 0.002575 -0.004545 -In 7.32757 1.49249 4.37851 -0.002208 -0.008335 -0.003786 -In 4.40241 1.47157 7.31085 0.000908 -0.008962 -0.00137 -In 7.30923 4.37743 1.47652 -0.004522 -0.004013 -0.010857 -In 4.38211 7.29371 1.48513 0.011266 -0.004195 -0.018084 -In 10.23815 4.36267 4.3817 0.016973 -0.00429 0.002124 -In 4.33437 10.26967 4.338 -0.012025 -0.00861 -0.001635 -In 4.35001 4.34245 10.26384 -0.012662 -0.015615 -0.000461 -In 1.46473 1.47955 4.39988 0.001848 -0.007938 0.015722 -In 1.45891 4.38659 1.46938 -0.003461 0.022779 -0.001082 -In 4.39583 1.46848 1.46977 0.021485 -0.003705 0.002467 -In 4.39143 4.37469 4.40116 0.003575 0.009832 0.008812 -P 9.59775 9.49305 8.26115 -0.048675 0.001054 -0.033791 -P 7.96852 8.07237 8.26129 0.060723 0.001191 -0.034842 -P 0.08602 0.07147 8.8244 -0.006799 0.000731 -0.007669 -P 0.04487 8.75083 0.07394 -0.005911 -0.002442 -0.000456 -P 8.77903 0.01056 0.04463 -0.017454 0.016311 0.013944 -P 0.10841 8.79352 5.75954 -0.005628 -0.010431 0.003198 -P 0.00757 5.85146 8.8039 0.009273 -0.007558 -0.000178 -P 8.77107 0.02357 5.83372 0.001243 0.012616 -0.010405 -P 8.78769 5.84379 0.04332 0.008915 -0.013334 0.013494 -P 5.84828 0.00249 8.80409 -0.007804 0.013229 -5.6e-5 -P 5.81267 8.8121 0.0725 0.004723 -0.001639 -0.00012 -P 8.79268 5.82896 5.83474 -0.00459 -0.00342 -0.016389 -P 5.74731 8.76796 5.7596 0.00756 0.003232 0.001269 -P 5.77542 5.78503 8.82121 0.00418 0.007552 -0.008067 -P 2.92828 8.78311 8.7796 0.000158 -0.007937 -0.001694 -P 8.78404 2.92714 8.7784 -0.008532 -0.001713 0.004961 -P 8.78188 8.78094 2.94847 -0.002916 -0.001381 -0.000336 -P 2.93572 0.0151 0.00753 -0.016965 -0.003134 -0.005117 -P 0.00185 2.93972 -0.00108 -0.006151 0.000464 -0.009908 -P 0.00276 0.01445 2.94096 -0.001741 -0.010515 -0.014476 -P 2.92439 0.01389 5.85619 0.020063 -0.01317 -0.006527 -P 11.69161 2.91259 5.86421 -0.008925 0.020604 -0.001748 -P 2.92039 5.84411 0.00739 0.013536 -0.003383 0.005984 -P 0.0046 5.83215 2.93948 0.00763 0.006617 0.008297 -P 5.86043 2.91219 0.00025 -0.004845 0.009584 -0.002122 -P 5.85091 0.0227 2.93852 0.003065 -0.000906 0.009538 -P 2.93183 5.84249 5.85474 -0.019943 0.009879 -0.003996 -P 5.87362 2.93847 5.86107 0.006559 -0.001058 0.009241 -P 5.85485 5.83915 2.94141 -0.000593 0.011537 -0.012758 -P 2.93275 2.93305 8.75635 0.007202 0.000939 0.002494 -P 2.92981 8.78212 2.88692 -0.002881 0.007039 -0.004479 -P 8.78478 2.92837 2.91253 -0.005081 -0.007381 -0.017811 -P 2.92766 2.92826 2.92743 0.002496 -0.002401 0.00537 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz deleted file mode 100644 index f80bbbb764..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vIn.xyz +++ /dev/null @@ -1,1105 +0,0 @@ -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-301.96386399 stress="-21.47199 -1.05513 -1.05513 -1.05513 -21.47199 -1.05513 -1.05513 -1.05513 -21.47199" pbc="T T T" -In 11.61181 11.61181 8.83345 -0.018541 -0.018541 -0.043501 -In 11.61181 8.83345 11.61181 -0.018541 -0.043501 -0.018541 -In 8.83345 11.61181 11.61181 -0.043501 -0.018541 -0.018541 -In 11.61181 8.72783 5.94946 -0.019435 0.047249 -0.03266 -In 11.61181 5.94946 8.72783 -0.019435 -0.03266 0.047249 -In 8.72783 11.61181 5.94946 0.047249 -0.019435 -0.03266 -In 8.72783 5.94946 11.61181 0.047249 -0.03266 -0.019435 -In 5.94946 11.61181 8.72783 -0.03266 -0.019435 0.047249 -In 5.94946 8.72783 11.61181 -0.03266 0.047249 -0.019435 -In 8.83345 5.94946 5.94946 -0.055317 -0.032252 -0.032252 -In 5.94946 8.83345 5.94946 -0.032252 -0.055317 -0.032252 -In 5.94946 5.94946 8.83345 -0.032252 -0.032252 -0.055317 -In 2.90218 8.78064 8.78064 0.244558 -0.005916 -0.005916 -In 8.78064 2.90218 8.78064 -0.005916 0.244558 -0.005916 -In 8.78064 8.78064 2.90218 -0.005916 -0.005916 0.244558 -In 2.90985 11.70077 11.70077 0.195288 -0.078869 -0.078869 -In 11.70077 2.90985 11.70077 -0.078869 0.195288 -0.078869 -In 11.70077 11.70077 2.90985 -0.078869 -0.078869 0.195288 -In 2.90653 11.69416 5.86712 0.190752 -0.037411 -0.015585 -In 11.69416 2.90653 5.86712 -0.037411 0.190752 -0.015585 -In 2.90653 5.86712 11.69416 0.190752 -0.015585 -0.037411 -In 11.69416 5.86712 2.90653 -0.037411 -0.015585 0.190752 -In 5.86712 2.90653 11.69416 -0.015585 0.190752 -0.037411 -In 5.86712 11.69416 2.90653 -0.015585 -0.037411 0.190752 -In 2.90985 5.86051 5.86051 0.180603 0.050789 0.050789 -In 5.86051 2.90985 5.86051 0.050789 0.180603 0.050789 -In 5.86051 5.86051 2.90985 0.050789 0.050789 0.180603 -In 2.90462 2.90462 8.7797 0.203763 0.203763 -0.003566 -In 2.90462 8.7797 2.90462 0.203763 -0.003566 0.203763 -In 8.7797 2.90462 2.90462 -0.003566 0.203763 0.203763 -In 2.92247 2.92247 2.92247 0.067966 0.067966 0.067966 -P 10.02424 10.02424 10.02424 0.066142 0.066142 0.066142 -P 10.02424 7.53704 7.53704 0.068766 -0.056419 -0.056419 -P 7.53704 10.02424 7.53704 -0.056419 0.068766 -0.056419 -P 7.53704 7.53704 10.02424 -0.056419 -0.056419 0.068766 -P 1.43359 10.23849 7.32278 -0.029306 0.000755 0.017765 -P 1.43359 7.32278 10.23849 -0.029306 0.017765 0.000755 -P 10.23849 1.43359 7.32278 0.000755 -0.029306 0.017765 -P 10.23849 7.32278 1.43359 0.000755 0.017765 -0.029306 -P 7.32278 1.43359 10.23849 0.017765 -0.029306 0.000755 -P 7.32278 10.23849 1.43359 0.017765 0.000755 -0.029306 -P 10.23849 10.23849 4.42017 0.003404 0.003404 -0.170384 -P 10.23849 4.42017 10.23849 0.003404 -0.170384 0.003404 -P 4.42017 10.23849 10.23849 -0.170384 0.003404 0.003404 -P 7.32278 7.32278 4.42017 0.010477 0.010477 -0.170695 -P 7.32278 4.42017 7.32278 0.010477 -0.170695 0.010477 -P 4.42017 7.32278 7.32278 -0.170695 0.010477 0.010477 -P 1.42887 1.42887 10.23107 0.001937 0.001937 0.001781 -P 1.42887 10.23107 1.42887 0.001937 0.001781 0.001937 -P 10.23107 1.42887 1.42887 0.001781 0.001937 0.001937 -P 1.42887 7.3302 4.42489 0.007077 0.012268 -0.168297 -P 1.42887 4.42489 7.3302 0.007077 -0.168297 0.012268 -P 7.3302 1.42887 4.42489 0.012268 0.007077 -0.168297 -P 4.42489 1.42887 7.3302 -0.168297 0.007077 0.012268 -P 7.3302 4.42489 1.42887 0.012268 -0.168297 0.007077 -P 4.42489 7.3302 1.42887 -0.168297 0.012268 0.007077 -P 10.23107 4.42489 4.42489 -0.000412 -0.166046 -0.166046 -P 4.42489 10.23107 4.42489 -0.166046 -0.000412 -0.166046 -P 4.42489 4.42489 10.23107 -0.166046 -0.166046 -0.000412 -P 1.45889 1.45889 4.39487 -0.010136 -0.010136 -0.086989 -P 1.45889 4.39487 1.45889 -0.010136 -0.086989 -0.010136 -P 4.39487 1.45889 1.45889 -0.086989 -0.010136 -0.010136 -P 4.39487 4.39487 4.39487 -0.044962 -0.044962 -0.044962 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06395462 stress="-19.27814 -0.01447 -0.01447 -0.01447 -19.27814 -0.01447 -0.01447 -0.01447 -19.27814" pbc="T T T" -In 11.63064 11.63064 8.81552 -0.002666 -0.002666 0.017084 -In 11.63064 8.81552 11.63064 -0.002666 0.017084 -0.002666 -In 8.81552 11.63064 11.63064 0.017084 -0.002666 -0.002666 -In 11.63034 8.73671 5.92627 -0.000836 0.010464 -0.006844 -In 11.63034 5.92627 8.73671 -0.000836 -0.006844 0.010464 -In 8.73671 11.63034 5.92627 0.010464 -0.000836 -0.006844 -In 8.73671 5.92627 11.63034 0.010464 -0.006844 -0.000836 -In 5.92627 11.63034 8.73671 -0.006844 -0.000836 0.010464 -In 5.92627 8.73671 11.63034 -0.006844 0.010464 -0.000836 -In 8.81419 5.92452 5.92452 0.016872 0.001738 0.001738 -In 5.92452 8.81419 5.92452 0.001738 0.016872 0.001738 -In 5.92452 5.92452 8.81419 0.001738 0.001738 0.016872 -In 2.92645 8.77599 8.77599 -0.007361 0.014588 0.014588 -In 8.77599 2.92645 8.77599 0.014588 -0.007361 0.014588 -In 8.77599 8.77599 2.92645 0.014588 0.014588 -0.007361 -In 2.92608 11.69517 11.69517 0.000343 0.000903 0.000903 -In 11.69517 2.92608 11.69517 0.000903 0.000343 0.000903 -In 11.69517 11.69517 2.92608 0.000903 0.000903 0.000343 -In 2.9276 11.69421 5.86199 -0.016537 0.003683 -0.0038 -In 11.69421 2.9276 5.86199 0.003683 -0.016537 -0.0038 -In 2.9276 5.86199 11.69421 -0.016537 -0.0038 0.003683 -In 11.69421 5.86199 2.9276 0.003683 -0.0038 -0.016537 -In 5.86199 2.9276 11.69421 -0.0038 -0.016537 0.003683 -In 5.86199 11.69421 2.9276 -0.0038 0.003683 -0.016537 -In 2.9259 5.86409 5.86409 -0.002194 -0.015477 -0.015477 -In 5.86409 2.9259 5.86409 -0.015477 -0.002194 -0.015477 -In 5.86409 5.86409 2.9259 -0.015477 -0.015477 -0.002194 -In 2.92644 2.92644 8.77489 -0.005015 -0.005015 0.017564 -In 2.92644 8.77489 2.92644 -0.005015 0.017564 -0.005015 -In 8.77489 2.92644 2.92644 0.017564 -0.005015 -0.005015 -In 2.92658 2.92658 2.92658 -0.002734 -0.002734 -0.002734 -P 10.06701 10.06701 10.06701 0.038692 0.038692 0.038692 -P 10.0702 7.48083 7.48083 0.024326 -0.001277 -0.001277 -P 7.48083 10.0702 7.48083 -0.001277 0.024326 -0.001277 -P 7.48083 7.48083 10.0702 -0.001277 -0.001277 0.024326 -P 1.44682 10.23591 7.3171 -0.012995 0.005613 0.007811 -P 1.44682 7.3171 10.23591 -0.012995 0.007811 0.005613 -P 10.23591 1.44682 7.3171 0.005613 -0.012995 0.007811 -P 10.23591 7.3171 1.44682 0.005613 0.007811 -0.012995 -P 7.3171 1.44682 10.23591 0.007811 -0.012995 0.005613 -P 7.3171 10.23591 1.44682 0.007811 0.005613 -0.012995 -P 10.23674 10.23674 4.40462 0.000948 0.000948 0.004955 -P 10.23674 4.40462 10.23674 0.000948 0.004955 0.000948 -P 4.40462 10.23674 10.23674 0.004955 0.000948 0.000948 -P 7.31835 7.31835 4.4064 0.001618 0.001618 -0.00949 -P 7.31835 4.4064 7.31835 0.001618 -0.00949 0.001618 -P 4.4064 7.31835 7.31835 -0.00949 0.001618 0.001618 -P 1.44464 1.44464 10.23182 -0.009192 -0.009192 -0.00286 -P 1.44464 10.23182 1.44464 -0.009192 -0.00286 -0.009192 -P 10.23182 1.44464 1.44464 -0.00286 -0.009192 -0.009192 -P 1.44283 7.3236 4.40812 0.003513 -0.000443 -0.002496 -P 1.44283 4.40812 7.3236 0.003513 -0.002496 -0.000443 -P 7.3236 1.44283 4.40812 -0.000443 0.003513 -0.002496 -P 4.40812 1.44283 7.3236 -0.002496 0.003513 -0.000443 -P 7.3236 4.40812 1.44283 -0.000443 -0.002496 0.003513 -P 4.40812 7.3236 1.44283 -0.002496 -0.000443 0.003513 -P 10.23018 4.40898 4.40898 0.004603 -0.018279 -0.018279 -P 4.40898 10.23018 4.40898 -0.018279 0.004603 -0.018279 -P 4.40898 4.40898 10.23018 -0.018279 -0.018279 0.004603 -P 1.459 1.459 4.39333 0.007537 0.007537 -0.01252 -P 1.459 4.39333 1.459 0.007537 -0.01252 0.007537 -P 4.39333 1.459 1.459 -0.01252 0.007537 0.007537 -P 4.39365 4.39365 4.39365 -0.012393 -0.012393 -0.012393 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06508083 stress="-19.04179 0.06574 0.06574 0.06574 -19.04179 0.06574 0.06574 0.06574 -19.04179" pbc="T T T" -In 11.63191 11.63191 8.81554 0.000509 0.000509 0.01146 -In 11.63191 8.81554 11.63191 0.000509 0.01146 0.000509 -In 8.81554 11.63191 11.63191 0.01146 0.000509 0.000509 -In 11.63169 8.73694 5.92568 0.00386 0.013126 -0.018409 -In 11.63169 5.92568 8.73694 0.00386 -0.018409 0.013126 -In 8.73694 11.63169 5.92568 0.013126 0.00386 -0.018409 -In 8.73694 5.92568 11.63169 0.013126 -0.018409 0.00386 -In 5.92568 11.63169 8.73694 -0.018409 0.00386 0.013126 -In 5.92568 8.73694 11.63169 -0.018409 0.013126 0.00386 -In 8.81394 5.92369 5.92369 0.0181 -0.005547 -0.005547 -In 5.92369 8.81394 5.92369 -0.005547 0.0181 -0.005547 -In 5.92369 5.92369 8.81394 -0.005547 -0.005547 0.0181 -In 2.92624 8.77722 8.77722 -0.00728 -0.002002 -0.002002 -In 8.77722 2.92624 8.77722 -0.002002 -0.00728 -0.002002 -In 8.77722 8.77722 2.92624 -0.002002 -0.002002 -0.00728 -In 2.92542 11.69553 11.69553 0.008879 -8.0e-5 -8.0e-5 -In 11.69553 2.92542 11.69553 -8.0e-5 0.008879 -8.0e-5 -In 11.69553 11.69553 2.92542 -8.0e-5 -8.0e-5 0.008879 -In 2.92706 11.69491 5.86204 -0.014785 0.001351 -0.007437 -In 11.69491 2.92706 5.86204 0.001351 -0.014785 -0.007437 -In 2.92706 5.86204 11.69491 -0.014785 -0.007437 0.001351 -In 11.69491 5.86204 2.92706 0.001351 -0.007437 -0.014785 -In 5.86204 2.92706 11.69491 -0.007437 -0.014785 0.001351 -In 5.86204 11.69491 2.92706 -0.007437 0.001351 -0.014785 -In 2.92667 5.86296 5.86296 -0.009136 -0.012362 -0.012362 -In 5.86296 2.92667 5.86296 -0.012362 -0.009136 -0.012362 -In 5.86296 5.86296 2.92667 -0.012362 -0.012362 -0.009136 -In 2.92748 2.92748 8.77482 -0.02321 -0.02321 0.019315 -In 2.92748 8.77482 2.92748 -0.02321 0.019315 -0.02321 -In 8.77482 2.92748 2.92748 0.019315 -0.02321 -0.02321 -In 2.92633 2.92633 2.92633 0.000865 0.000865 0.000865 -P 10.07316 10.07316 10.07316 0.022614 0.022614 0.022614 -P 10.07634 7.47628 7.47628 0.004072 0.006047 0.006047 -P 7.47628 10.07634 7.47628 0.006047 0.004072 0.006047 -P 7.47628 7.47628 10.07634 0.006047 0.006047 0.004072 -P 1.44606 10.23683 7.31656 -0.003793 0.000328 0.013485 -P 1.44606 7.31656 10.23683 -0.003793 0.013485 0.000328 -P 10.23683 1.44606 7.31656 0.000328 -0.003793 0.013485 -P 10.23683 7.31656 1.44606 0.000328 0.013485 -0.003793 -P 7.31656 1.44606 10.23683 0.013485 -0.003793 0.000328 -P 7.31656 10.23683 1.44606 0.013485 0.000328 -0.003793 -P 10.23676 10.23676 4.40431 0.00727 0.00727 0.009508 -P 10.23676 4.40431 10.23676 0.00727 0.009508 0.00727 -P 4.40431 10.23676 10.23676 0.009508 0.00727 0.00727 -P 7.31668 7.31668 4.40645 0.020593 0.020593 -0.018899 -P 7.31668 4.40645 7.31668 0.020593 -0.018899 0.020593 -P 4.40645 7.31668 7.31668 -0.018899 0.020593 0.020593 -P 1.44359 1.44359 10.23332 0.010207 0.010207 -0.021528 -P 1.44359 10.23332 1.44359 0.010207 -0.021528 0.010207 -P 10.23332 1.44359 1.44359 -0.021528 0.010207 0.010207 -P 1.44344 7.32271 4.40777 0.004168 0.004129 -0.003554 -P 1.44344 4.40777 7.32271 0.004168 -0.003554 0.004129 -P 7.32271 1.44344 4.40777 0.004129 0.004168 -0.003554 -P 4.40777 1.44344 7.32271 -0.003554 0.004168 0.004129 -P 7.32271 4.40777 1.44344 0.004129 -0.003554 0.004168 -P 4.40777 7.32271 1.44344 -0.003554 0.004129 0.004168 -P 10.23075 4.40724 4.40724 0.009247 -0.004125 -0.004125 -P 4.40724 10.23075 4.40724 -0.004125 0.009247 -0.004125 -P 4.40724 4.40724 10.23075 -0.004125 -0.004125 0.009247 -P 1.45995 1.45995 4.39233 -0.001941 -0.001941 -0.007282 -P 1.45995 4.39233 1.45995 -0.001941 -0.007282 -0.001941 -P 4.39233 1.45995 1.45995 -0.007282 -0.001941 -0.001941 -P 4.3931 4.3931 4.3931 -0.015589 -0.015589 -0.015589 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.0666063 stress="-18.91547 0.00774 0.00774 0.00774 -18.91547 0.00774 0.00774 0.00774 -18.91547" pbc="T T T" -In 11.63257 11.63257 8.81658 0.005494 0.005494 0.001915 -In 11.63257 8.81658 11.63257 0.005494 0.001915 0.005494 -In 8.81658 11.63257 11.63257 0.001915 0.005494 0.005494 -In 11.6327 8.73824 5.92373 0.007134 0.004135 -0.006969 -In 11.6327 5.92373 8.73824 0.007134 -0.006969 0.004135 -In 8.73824 11.6327 5.92373 0.004135 0.007134 -0.006969 -In 8.73824 5.92373 11.6327 0.004135 -0.006969 0.007134 -In 5.92373 11.6327 8.73824 -0.006969 0.007134 0.004135 -In 5.92373 8.73824 11.6327 -0.006969 0.004135 0.007134 -In 8.81545 5.92278 5.92278 0.00713 -0.004148 -0.004148 -In 5.92278 8.81545 5.92278 -0.004148 0.00713 -0.004148 -In 5.92278 5.92278 8.81545 -0.004148 -0.004148 0.00713 -In 2.92549 8.77763 8.77763 -0.005665 0.001646 0.001646 -In 8.77763 2.92549 8.77763 0.001646 -0.005665 0.001646 -In 8.77763 8.77763 2.92549 0.001646 0.001646 -0.005665 -In 2.9259 11.6957 11.6957 -0.000679 -0.001251 -0.001251 -In 11.6957 2.9259 11.6957 -0.001251 -0.000679 -0.001251 -In 11.6957 11.6957 2.9259 -0.001251 -0.001251 -0.000679 -In 2.92546 11.69536 5.86139 -0.006358 -0.001126 0.001248 -In 11.69536 2.92546 5.86139 -0.001126 -0.006358 0.001248 -In 2.92546 5.86139 11.69536 -0.006358 0.001248 -0.001126 -In 11.69536 5.86139 2.92546 -0.001126 0.001248 -0.006358 -In 5.86139 2.92546 11.69536 0.001248 -0.006358 -0.001126 -In 5.86139 11.69536 2.92546 0.001248 -0.001126 -0.006358 -In 2.92622 5.86129 5.86129 -0.002947 0.002093 0.002093 -In 5.86129 2.92622 5.86129 0.002093 -0.002947 0.002093 -In 5.86129 5.86129 2.92622 0.002093 0.002093 -0.002947 -In 2.92589 2.92589 8.77653 -0.008866 -0.008866 0.003572 -In 2.92589 8.77653 2.92589 -0.008866 0.003572 -0.008866 -In 8.77653 2.92589 2.92589 0.003572 -0.008866 -0.008866 -In 2.92628 2.92628 2.92628 -0.005487 -0.005487 -0.005487 -P 10.07819 10.07819 10.07819 0.007224 0.007224 0.007224 -P 10.07968 7.47462 7.47462 0.000145 0.004305 0.004305 -P 7.47462 10.07968 7.47462 0.004305 0.000145 0.004305 -P 7.47462 7.47462 10.07968 0.004305 0.004305 0.000145 -P 1.44535 10.23731 7.31752 0.000325 0.001948 0.006625 -P 1.44535 7.31752 10.23731 0.000325 0.006625 0.001948 -P 10.23731 1.44535 7.31752 0.001948 0.000325 0.006625 -P 10.23731 7.31752 1.44535 0.001948 0.006625 0.000325 -P 7.31752 1.44535 10.23731 0.006625 0.000325 0.001948 -P 7.31752 10.23731 1.44535 0.006625 0.001948 0.000325 -P 10.23742 10.23742 4.40502 0.003269 0.003269 -0.005836 -P 10.23742 4.40502 10.23742 0.003269 -0.005836 0.003269 -P 4.40502 10.23742 10.23742 -0.005836 0.003269 0.003269 -P 7.31772 7.31772 4.40476 0.005869 0.005869 -0.006202 -P 7.31772 4.40476 7.31772 0.005869 -0.006202 0.005869 -P 4.40476 7.31772 7.31772 -0.006202 0.005869 0.005869 -P 1.444 1.444 10.2321 0.002713 0.002713 0.003693 -P 1.444 10.2321 1.444 0.002713 0.003693 0.002713 -P 10.2321 1.444 1.444 0.003693 0.002713 0.002713 -P 1.4441 7.32265 4.40727 -0.000373 0.002644 -0.011097 -P 1.4441 4.40727 7.32265 -0.000373 -0.011097 0.002644 -P 7.32265 1.4441 4.40727 0.002644 -0.000373 -0.011097 -P 4.40727 1.4441 7.32265 -0.011097 -0.000373 0.002644 -P 7.32265 4.40727 1.4441 0.002644 -0.011097 -0.000373 -P 4.40727 7.32265 1.4441 -0.011097 0.002644 -0.000373 -P 10.23187 4.40602 4.40602 0.008071 -0.003065 -0.003065 -P 4.40602 10.23187 4.40602 -0.003065 0.008071 -0.003065 -P 4.40602 4.40602 10.23187 -0.003065 -0.003065 0.008071 -P 1.46024 1.46024 4.39118 -0.004157 -0.004157 -0.004406 -P 1.46024 4.39118 1.46024 -0.004157 -0.004406 -0.004157 -P 4.39118 1.46024 1.46024 -0.004406 -0.004157 -0.004157 -P 4.39143 4.39143 4.39143 -0.004602 -0.004602 -0.004602 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06681496 stress="-18.84934 -0.01851 -0.01851 -0.01851 -18.84934 -0.01851 -0.01851 -0.01851 -18.84934" pbc="T T T" -In 11.63287 11.63287 8.81706 0.008106 0.008106 -0.002143 -In 11.63287 8.81706 11.63287 0.008106 -0.002143 0.008106 -In 8.81706 11.63287 11.63287 -0.002143 0.008106 0.008106 -In 11.63316 8.73882 5.92285 0.008953 0.000385 -0.00228 -In 11.63316 5.92285 8.73882 0.008953 -0.00228 0.000385 -In 8.73882 11.63316 5.92285 0.000385 0.008953 -0.00228 -In 8.73882 5.92285 11.63316 0.000385 -0.00228 0.008953 -In 5.92285 11.63316 8.73882 -0.00228 0.008953 0.000385 -In 5.92285 8.73882 11.63316 -0.00228 0.000385 0.008953 -In 8.81613 5.92237 5.92237 0.002826 -0.003856 -0.003856 -In 5.92237 8.81613 5.92237 -0.003856 0.002826 -0.003856 -In 5.92237 5.92237 8.81613 -0.003856 -0.003856 0.002826 -In 2.92514 8.77782 8.77782 -0.005246 0.003481 0.003481 -In 8.77782 2.92514 8.77782 0.003481 -0.005246 0.003481 -In 8.77782 8.77782 2.92514 0.003481 0.003481 -0.005246 -In 2.92612 11.69578 11.69578 -0.004702 -0.001669 -0.001669 -In 11.69578 2.92612 11.69578 -0.001669 -0.004702 -0.001669 -In 11.69578 11.69578 2.92612 -0.001669 -0.001669 -0.004702 -In 2.92474 11.69557 5.8611 -0.003062 -0.002066 0.004943 -In 11.69557 2.92474 5.8611 -0.002066 -0.003062 0.004943 -In 2.92474 5.8611 11.69557 -0.003062 0.004943 -0.002066 -In 11.69557 5.8611 2.92474 -0.002066 0.004943 -0.003062 -In 5.8611 2.92474 11.69557 0.004943 -0.003062 -0.002066 -In 5.8611 11.69557 2.92474 0.004943 -0.002066 -0.003062 -In 2.92601 5.86054 5.86054 -0.000343 0.008132 0.008132 -In 5.86054 2.92601 5.86054 0.008132 -0.000343 0.008132 -In 5.86054 5.86054 2.92601 0.008132 0.008132 -0.000343 -In 2.92517 2.92517 8.7773 -0.002722 -0.002722 -0.003113 -In 2.92517 8.7773 2.92517 -0.002722 -0.003113 -0.002722 -In 8.7773 2.92517 2.92517 -0.003113 -0.002722 -0.002722 -In 2.92626 2.92626 2.92626 -0.008431 -0.008431 -0.008431 -P 10.08047 10.08047 10.08047 0.000348 0.000348 0.000348 -P 10.0812 7.47387 7.47387 -0.00153 0.003477 0.003477 -P 7.47387 10.0812 7.47387 0.003477 -0.00153 0.003477 -P 7.47387 7.47387 10.0812 0.003477 0.003477 -0.00153 -P 1.44503 10.23752 7.31795 0.002187 0.002676 0.003581 -P 1.44503 7.31795 10.23752 0.002187 0.003581 0.002676 -P 10.23752 1.44503 7.31795 0.002676 0.002187 0.003581 -P 10.23752 7.31795 1.44503 0.002676 0.003581 0.002187 -P 7.31795 1.44503 10.23752 0.003581 0.002187 0.002676 -P 7.31795 10.23752 1.44503 0.003581 0.002676 0.002187 -P 10.23772 10.23772 4.40534 0.001441 0.001441 -0.012765 -P 10.23772 4.40534 10.23772 0.001441 -0.012765 0.001441 -P 4.40534 10.23772 10.23772 -0.012765 0.001441 0.001441 -P 7.3182 7.3182 4.404 -0.000759 -0.000759 -0.000439 -P 7.3182 4.404 7.3182 -0.000759 -0.000439 -0.000759 -P 4.404 7.3182 7.3182 -0.000439 -0.000759 -0.000759 -P 1.44419 1.44419 10.23155 -0.000712 -0.000712 0.015198 -P 1.44419 10.23155 1.44419 -0.000712 0.015198 -0.000712 -P 10.23155 1.44419 1.44419 0.015198 -0.000712 -0.000712 -P 1.44441 7.32262 4.40705 -0.002357 0.001998 -0.014478 -P 1.44441 4.40705 7.32262 -0.002357 -0.014478 0.001998 -P 7.32262 1.44441 4.40705 0.001998 -0.002357 -0.014478 -P 4.40705 1.44441 7.32262 -0.014478 -0.002357 0.001998 -P 7.32262 4.40705 1.44441 0.001998 -0.014478 -0.002357 -P 4.40705 7.32262 1.44441 -0.014478 0.001998 -0.002357 -P 10.23237 4.40547 4.40547 0.00756 -0.00255 -0.00255 -P 4.40547 10.23237 4.40547 -0.00255 0.00756 -0.00255 -P 4.40547 4.40547 10.23237 -0.00255 -0.00255 0.00756 -P 1.46037 1.46037 4.39067 -0.00514 -0.00514 -0.003105 -P 1.46037 4.39067 1.46037 -0.00514 -0.003105 -0.00514 -P 4.39067 1.46037 1.46037 -0.003105 -0.00514 -0.00514 -P 4.39067 4.39067 4.39067 0.000467 0.000467 0.000467 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06724341 stress="-18.83532 -0.00898 -0.00898 -0.00898 -18.83532 -0.00898 -0.00898 -0.00898 -18.83532" pbc="T T T" -In 11.63383 11.63383 8.81711 0.004352 0.004352 0.001504 -In 11.63383 8.81711 11.63383 0.004352 0.001504 0.004352 -In 8.81711 11.63383 11.63383 0.001504 0.004352 0.004352 -In 11.63429 8.73919 5.92213 0.002043 -0.000807 -0.000342 -In 11.63429 5.92213 8.73919 0.002043 -0.000342 -0.000807 -In 8.73919 11.63429 5.92213 -0.000807 0.002043 -0.000342 -In 8.73919 5.92213 11.63429 -0.000807 -0.000342 0.002043 -In 5.92213 11.63429 8.73919 -0.000342 0.002043 -0.000807 -In 5.92213 8.73919 11.63429 -0.000342 -0.000807 0.002043 -In 8.81679 5.92176 5.92176 0.001285 -0.001328 -0.001328 -In 5.92176 8.81679 5.92176 -0.001328 0.001285 -0.001328 -In 5.92176 5.92176 8.81679 -0.001328 -0.001328 0.001285 -In 2.92443 8.77827 8.77827 0.000288 0.000897 0.000897 -In 8.77827 2.92443 8.77827 0.000897 0.000288 0.000897 -In 8.77827 8.77827 2.92443 0.000897 0.000897 0.000288 -In 2.92578 11.69566 11.69566 -0.002813 -0.000504 -0.000504 -In 11.69566 2.92578 11.69566 -0.000504 -0.002813 -0.000504 -In 11.69566 11.69566 2.92578 -0.000504 -0.000504 -0.002813 -In 2.92403 11.69549 5.86142 -0.002387 -0.001432 0.000301 -In 11.69549 2.92403 5.86142 -0.001432 -0.002387 0.000301 -In 2.92403 5.86142 11.69549 -0.002387 0.000301 -0.001432 -In 11.69549 5.86142 2.92403 -0.001432 0.000301 -0.002387 -In 5.86142 2.92403 11.69549 0.000301 -0.002387 -0.001432 -In 5.86142 11.69549 2.92403 0.000301 -0.001432 -0.002387 -In 2.92586 5.86092 5.86092 -0.002817 0.003663 0.003663 -In 5.86092 2.92586 5.86092 0.003663 -0.002817 0.003663 -In 5.86092 5.86092 2.92586 0.003663 0.003663 -0.002817 -In 2.9245 2.9245 8.77743 0.000902 0.000902 0.003035 -In 2.9245 8.77743 2.9245 0.000902 0.003035 0.000902 -In 8.77743 2.9245 2.9245 0.003035 0.000902 0.000902 -In 2.92542 2.92542 2.92542 -0.003452 -0.003452 -0.003452 -P 10.08178 10.08178 10.08178 0.000305 0.000305 0.000305 -P 10.0819 7.47379 7.47379 0.002223 6.7e-5 6.7e-5 -P 7.47379 10.0819 7.47379 6.7e-5 0.002223 6.7e-5 -P 7.47379 7.47379 10.0819 6.7e-5 6.7e-5 0.002223 -P 1.44507 10.23791 7.31854 6.3e-5 0.000596 -0.000651 -P 1.44507 7.31854 10.23791 6.3e-5 -0.000651 0.000596 -P 10.23791 1.44507 7.31854 0.000596 6.3e-5 -0.000651 -P 10.23791 7.31854 1.44507 0.000596 -0.000651 6.3e-5 -P 7.31854 1.44507 10.23791 -0.000651 6.3e-5 0.000596 -P 7.31854 10.23791 1.44507 -0.000651 0.000596 6.3e-5 -P 10.23803 10.23803 4.40427 -0.000212 -0.000212 -0.002836 -P 10.23803 4.40427 10.23803 -0.000212 -0.002836 -0.000212 -P 4.40427 10.23803 10.23803 -0.002836 -0.000212 -0.000212 -P 7.31839 7.31839 4.40353 0.001402 0.001402 0.002713 -P 7.31839 4.40353 7.31839 0.001402 0.002713 0.001402 -P 4.40353 7.31839 7.31839 0.002713 0.001402 0.001402 -P 1.44422 1.44422 10.23274 -0.000455 -0.000455 0.008279 -P 1.44422 10.23274 1.44422 -0.000455 0.008279 -0.000455 -P 10.23274 1.44422 1.44422 0.008279 -0.000455 -0.000455 -P 1.44435 7.32281 4.4055 -9.1e-5 -0.001682 -0.00343 -P 1.44435 4.4055 7.32281 -9.1e-5 -0.00343 -0.001682 -P 7.32281 1.44435 4.4055 -0.001682 -9.1e-5 -0.00343 -P 4.4055 1.44435 7.32281 -0.00343 -9.1e-5 -0.001682 -P 7.32281 4.4055 1.44435 -0.001682 -0.00343 -9.1e-5 -P 4.4055 7.32281 1.44435 -0.00343 -0.001682 -9.1e-5 -P 10.2334 4.40491 4.40491 0.002125 -0.002799 -0.002799 -P 4.40491 10.2334 4.40491 -0.002799 0.002125 -0.002799 -P 4.40491 4.40491 10.2334 -0.002799 -0.002799 0.002125 -P 1.45993 1.45993 4.39007 -0.004631 -0.004631 0.002218 -P 1.45993 4.39007 1.45993 -0.004631 0.002218 -0.004631 -P 4.39007 1.45993 1.45993 0.002218 -0.004631 -0.004631 -P 4.39029 4.39029 4.39029 0.000871 0.000871 0.000871 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06732022 stress="-18.81887 -0.0047 -0.0047 -0.0047 -18.81887 -0.0047 -0.0047 -0.0047 -18.81887" pbc="T T T" -In 11.63429 11.63429 8.81714 0.002516 0.002516 0.003326 -In 11.63429 8.81714 11.63429 0.002516 0.003326 0.002516 -In 8.81714 11.63429 11.63429 0.003326 0.002516 0.002516 -In 11.63483 8.73936 5.92179 -0.00129 -0.001267 0.000488 -In 11.63483 5.92179 8.73936 -0.00129 0.000488 -0.001267 -In 8.73936 11.63483 5.92179 -0.001267 -0.00129 0.000488 -In 8.73936 5.92179 11.63483 -0.001267 0.000488 -0.00129 -In 5.92179 11.63483 8.73936 0.000488 -0.00129 -0.001267 -In 5.92179 8.73936 11.63483 0.000488 -0.001267 -0.00129 -In 8.81711 5.92148 5.92148 0.000639 -0.000156 -0.000156 -In 5.92148 8.81711 5.92148 -0.000156 0.000639 -0.000156 -In 5.92148 5.92148 8.81711 -0.000156 -0.000156 0.000639 -In 2.9241 8.77848 8.77848 0.002934 -0.000339 -0.000339 -In 8.77848 2.9241 8.77848 -0.000339 0.002934 -0.000339 -In 8.77848 8.77848 2.9241 -0.000339 -0.000339 0.002934 -In 2.92562 11.6956 11.6956 -0.001724 8.5e-5 8.5e-5 -In 11.6956 2.92562 11.6956 8.5e-5 -0.001724 8.5e-5 -In 11.6956 11.6956 2.92562 8.5e-5 8.5e-5 -0.001724 -In 2.9237 11.69544 5.86157 -0.002138 -0.001082 -0.002008 -In 11.69544 2.9237 5.86157 -0.001082 -0.002138 -0.002008 -In 2.9237 5.86157 11.69544 -0.002138 -0.002008 -0.001082 -In 11.69544 5.86157 2.9237 -0.001082 -0.002008 -0.002138 -In 5.86157 2.9237 11.69544 -0.002008 -0.002138 -0.001082 -In 5.86157 11.69544 2.9237 -0.002008 -0.001082 -0.002138 -In 2.92579 5.86109 5.86109 -0.003963 0.001335 0.001335 -In 5.86109 2.92579 5.86109 0.001335 -0.003963 0.001335 -In 5.86109 5.86109 2.92579 0.001335 0.001335 -0.003963 -In 2.92418 2.92418 8.77749 0.002567 0.002567 0.00613 -In 2.92418 8.77749 2.92418 0.002567 0.00613 0.002567 -In 8.77749 2.92418 2.92418 0.00613 0.002567 0.002567 -In 2.92502 2.92502 2.92502 -0.001005 -0.001005 -0.001005 -P 10.0824 10.0824 10.0824 0.000313 0.000313 0.000313 -P 10.08223 7.47375 7.47375 0.003893 -0.001536 -0.001536 -P 7.47375 10.08223 7.47375 -0.001536 0.003893 -0.001536 -P 7.47375 7.47375 10.08223 -0.001536 -0.001536 0.003893 -P 1.44508 10.23809 7.31882 -0.000887 -0.000318 -0.002624 -P 1.44508 7.31882 10.23809 -0.000887 -0.002624 -0.000318 -P 10.23809 1.44508 7.31882 -0.000318 -0.000887 -0.002624 -P 10.23809 7.31882 1.44508 -0.000318 -0.002624 -0.000887 -P 7.31882 1.44508 10.23809 -0.002624 -0.000887 -0.000318 -P 7.31882 10.23809 1.44508 -0.002624 -0.000318 -0.000887 -P 10.23817 10.23817 4.40376 -0.00093 -0.00093 0.001723 -P 10.23817 4.40376 10.23817 -0.00093 0.001723 -0.00093 -P 4.40376 10.23817 10.23817 0.001723 -0.00093 -0.00093 -P 7.31848 7.31848 4.40331 0.002377 0.002377 0.004113 -P 7.31848 4.40331 7.31848 0.002377 0.004113 0.002377 -P 4.40331 7.31848 7.31848 0.004113 0.002377 0.002377 -P 1.44424 1.44424 10.23329 -0.000342 -0.000342 0.005005 -P 1.44424 10.23329 1.44424 -0.000342 0.005005 -0.000342 -P 10.23329 1.44424 1.44424 0.005005 -0.000342 -0.000342 -P 1.44432 7.32289 4.40477 0.000963 -0.003329 0.001782 -P 1.44432 4.40477 7.32289 0.000963 0.001782 -0.003329 -P 7.32289 1.44432 4.40477 -0.003329 0.000963 0.001782 -P 4.40477 1.44432 7.32289 0.001782 0.000963 -0.003329 -P 7.32289 4.40477 1.44432 -0.003329 0.001782 0.000963 -P 4.40477 7.32289 1.44432 0.001782 -0.003329 0.000963 -P 10.23388 4.40464 4.40464 -0.000456 -0.002861 -0.002861 -P 4.40464 10.23388 4.40464 -0.002861 -0.000456 -0.002861 -P 4.40464 4.40464 10.23388 -0.002861 -0.002861 -0.000456 -P 1.45973 1.45973 4.38979 -0.004383 -0.004383 0.004711 -P 1.45973 4.38979 1.45973 -0.004383 0.004711 -0.004383 -P 4.38979 1.45973 1.45973 0.004711 -0.004383 -0.004383 -P 4.39011 4.39011 4.39011 0.001119 0.001119 0.001119 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.06739615 stress="-18.80265 0.0001 0.0001 0.0001 -18.80265 0.0001 0.0001 0.0001 -18.80265" pbc="T T T" -In 11.63477 11.63477 8.81751 0.000168 0.000168 0.00131 -In 11.63477 8.81751 11.63477 0.000168 0.00131 0.000168 -In 8.81751 11.63477 11.63477 0.00131 0.000168 0.000168 -In 11.63494 8.73931 5.92168 -0.000845 -0.001297 -0.000851 -In 11.63494 5.92168 8.73931 -0.000845 -0.000851 -0.001297 -In 8.73931 11.63494 5.92168 -0.001297 -0.000845 -0.000851 -In 8.73931 5.92168 11.63494 -0.001297 -0.000851 -0.000845 -In 5.92168 11.63494 8.73931 -0.000851 -0.000845 -0.001297 -In 5.92168 8.73931 11.63494 -0.000851 -0.001297 -0.000845 -In 8.81732 5.92132 5.92132 0.001782 0.0001 0.0001 -In 5.92132 8.81732 5.92132 0.0001 0.001782 0.0001 -In 5.92132 5.92132 8.81732 0.0001 0.0001 0.001782 -In 2.92426 8.77854 8.77854 0.000646 -0.000662 -0.000662 -In 8.77854 2.92426 8.77854 -0.000662 0.000646 -0.000662 -In 8.77854 8.77854 2.92426 -0.000662 -0.000662 0.000646 -In 2.92536 11.69558 11.69558 0.002688 -0.001194 -0.001194 -In 11.69558 2.92536 11.69558 -0.001194 0.002688 -0.001194 -In 11.69558 11.69558 2.92536 -0.001194 -0.001194 0.002688 -In 2.92331 11.69531 5.86143 0.000227 -0.000778 -0.000631 -In 11.69531 2.92331 5.86143 -0.000778 0.000227 -0.000631 -In 2.92331 5.86143 11.69531 0.000227 -0.000631 -0.000778 -In 11.69531 5.86143 2.92331 -0.000778 -0.000631 0.000227 -In 5.86143 2.92331 11.69531 -0.000631 0.000227 -0.000778 -In 5.86143 11.69531 2.92331 -0.000631 -0.000778 0.000227 -In 2.92533 5.86132 5.86132 0.002651 0.000598 0.000598 -In 5.86132 2.92533 5.86132 0.000598 0.002651 0.000598 -In 5.86132 5.86132 2.92533 0.000598 0.000598 0.002651 -In 2.92431 2.92431 8.77818 -0.00043 -0.00043 0.000713 -In 2.92431 8.77818 2.92431 -0.00043 0.000713 -0.00043 -In 8.77818 2.92431 2.92431 0.000713 -0.00043 -0.00043 -In 2.92473 2.92473 2.92473 -0.000369 -0.000369 -0.000369 -P 10.08273 10.08273 10.08273 0.00084 0.00084 0.00084 -P 10.08281 7.47357 7.47357 0.001658 -0.002031 -0.002031 -P 7.47357 10.08281 7.47357 -0.002031 0.001658 -0.002031 -P 7.47357 7.47357 10.08281 -0.002031 -0.002031 0.001658 -P 1.445 10.23814 7.31867 -0.000461 -0.001229 0.000455 -P 1.445 7.31867 10.23814 -0.000461 0.000455 -0.001229 -P 10.23814 1.445 7.31867 -0.001229 -0.000461 0.000455 -P 10.23814 7.31867 1.445 -0.001229 0.000455 -0.000461 -P 7.31867 1.445 10.23814 0.000455 -0.000461 -0.001229 -P 7.31867 10.23814 1.445 0.000455 -0.001229 -0.000461 -P 10.23814 10.23814 4.4037 0.000293 0.000293 0.001596 -P 10.23814 4.4037 10.23814 0.000293 0.001596 0.000293 -P 4.4037 10.23814 10.23814 0.001596 0.000293 0.000293 -P 7.31878 7.31878 4.40364 -0.000458 -0.000458 0.001035 -P 7.31878 4.40364 7.31878 -0.000458 0.001035 -0.000458 -P 4.40364 7.31878 7.31878 0.001035 -0.000458 -0.000458 -P 1.44421 1.44421 10.2341 0.001543 0.001543 -0.00119 -P 1.44421 10.2341 1.44421 0.001543 -0.00119 0.001543 -P 10.2341 1.44421 1.44421 -0.00119 0.001543 0.001543 -P 1.44441 7.32257 4.40462 -0.000506 0.000425 -0.000554 -P 1.44441 4.40462 7.32257 -0.000506 -0.000554 0.000425 -P 7.32257 1.44441 4.40462 0.000425 -0.000506 -0.000554 -P 4.40462 1.44441 7.32257 -0.000554 -0.000506 0.000425 -P 7.32257 4.40462 1.44441 0.000425 -0.000554 -0.000506 -P 4.40462 7.32257 1.44441 -0.000554 0.000425 -0.000506 -P 10.23406 4.40421 4.40421 0.000648 0.001399 0.001399 -P 4.40421 10.23406 4.40421 0.001399 0.000648 0.001399 -P 4.40421 4.40421 10.23406 0.001399 0.001399 0.000648 -P 1.45916 1.45916 4.39016 -7.0e-5 -7.0e-5 -0.001132 -P 1.45916 4.39016 1.45916 -7.0e-5 -0.001132 -7.0e-5 -P 4.39016 1.45916 1.45916 -0.001132 -7.0e-5 -7.0e-5 -P 4.39015 4.39015 4.39015 0.000701 0.000701 0.000701 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.067397 stress="-18.80238 0.00014 0.00014 0.00014 -18.80238 0.00014 0.00014 0.00014 -18.80238" pbc="T T T" -In 11.63477 11.63477 8.8175 8.1e-5 8.1e-5 0.001266 -In 11.63477 8.8175 11.63477 8.1e-5 0.001266 8.1e-5 -In 8.8175 11.63477 11.63477 0.001266 8.1e-5 8.1e-5 -In 11.63494 8.73931 5.92169 -0.00089 -0.001294 -0.00081 -In 11.63494 5.92169 8.73931 -0.00089 -0.00081 -0.001294 -In 8.73931 11.63494 5.92169 -0.001294 -0.00089 -0.00081 -In 8.73931 5.92169 11.63494 -0.001294 -0.00081 -0.00089 -In 5.92169 11.63494 8.73931 -0.00081 -0.00089 -0.001294 -In 5.92169 8.73931 11.63494 -0.00081 -0.001294 -0.00089 -In 8.81732 5.92133 5.92133 0.001737 0.000153 0.000153 -In 5.92133 8.81732 5.92133 0.000153 0.001737 0.000153 -In 5.92133 5.92133 8.81732 0.000153 0.000153 0.001737 -In 2.92425 8.77854 8.77854 0.00065 -0.000686 -0.000686 -In 8.77854 2.92425 8.77854 -0.000686 0.00065 -0.000686 -In 8.77854 8.77854 2.92425 -0.000686 -0.000686 0.00065 -In 2.92536 11.69558 11.69558 0.002705 -0.001178 -0.001178 -In 11.69558 2.92536 11.69558 -0.001178 0.002705 -0.001178 -In 11.69558 11.69558 2.92536 -0.001178 -0.001178 0.002705 -In 2.92332 11.69531 5.86143 0.000337 -0.000748 -0.000597 -In 11.69531 2.92332 5.86143 -0.000748 0.000337 -0.000597 -In 2.92332 5.86143 11.69531 0.000337 -0.000597 -0.000748 -In 11.69531 5.86143 2.92332 -0.000748 -0.000597 0.000337 -In 5.86143 2.92332 11.69531 -0.000597 0.000337 -0.000748 -In 5.86143 11.69531 2.92332 -0.000597 -0.000748 0.000337 -In 2.92534 5.86132 5.86132 0.002709 0.000559 0.000559 -In 5.86132 2.92534 5.86132 0.000559 0.002709 0.000559 -In 5.86132 5.86132 2.92534 0.000559 0.000559 0.002709 -In 2.92431 2.92431 8.77817 -0.000419 -0.000419 0.000565 -In 2.92431 8.77817 2.92431 -0.000419 0.000565 -0.000419 -In 8.77817 2.92431 2.92431 0.000565 -0.000419 -0.000419 -In 2.92473 2.92473 2.92473 -0.000302 -0.000302 -0.000302 -P 10.08272 10.08272 10.08272 0.000855 0.000855 0.000855 -P 10.0828 7.47357 7.47357 0.001644 -0.002018 -0.002018 -P 7.47357 10.0828 7.47357 -0.002018 0.001644 -0.002018 -P 7.47357 7.47357 10.0828 -0.002018 -0.002018 0.001644 -P 1.445 10.23814 7.31868 -0.000448 -0.001193 0.00039 -P 1.445 7.31868 10.23814 -0.000448 0.00039 -0.001193 -P 10.23814 1.445 7.31868 -0.001193 -0.000448 0.00039 -P 10.23814 7.31868 1.445 -0.001193 0.00039 -0.000448 -P 7.31868 1.445 10.23814 0.00039 -0.000448 -0.001193 -P 7.31868 10.23814 1.445 0.00039 -0.001193 -0.000448 -P 10.23814 10.23814 4.4037 0.000273 0.000273 0.001579 -P 10.23814 4.4037 10.23814 0.000273 0.001579 0.000273 -P 4.4037 10.23814 10.23814 0.001579 0.000273 0.000273 -P 7.31877 7.31877 4.40364 -0.000404 -0.000404 0.001054 -P 7.31877 4.40364 7.31877 -0.000404 0.001054 -0.000404 -P 4.40364 7.31877 7.31877 0.001054 -0.000404 -0.000404 -P 1.44421 1.44421 10.23408 0.001505 0.001505 -0.001078 -P 1.44421 10.23408 1.44421 0.001505 -0.001078 0.001505 -P 10.23408 1.44421 1.44421 -0.001078 0.001505 0.001505 -P 1.44441 7.32258 4.40462 -0.000488 0.000366 -0.000467 -P 1.44441 4.40462 7.32258 -0.000488 -0.000467 0.000366 -P 7.32258 1.44441 4.40462 0.000366 -0.000488 -0.000467 -P 4.40462 1.44441 7.32258 -0.000467 -0.000488 0.000366 -P 7.32258 4.40462 1.44441 0.000366 -0.000467 -0.000488 -P 4.40462 7.32258 1.44441 -0.000467 0.000366 -0.000488 -P 10.23406 4.40421 4.40421 0.000609 0.001299 0.001299 -P 4.40421 10.23406 4.40421 0.001299 0.000609 0.001299 -P 4.40421 4.40421 10.23406 0.001299 0.001299 0.000609 -P 1.45917 1.45917 4.39016 -0.000159 -0.000159 -0.00103 -P 1.45917 4.39016 1.45917 -0.000159 -0.00103 -0.000159 -P 4.39016 1.45917 1.45917 -0.00103 -0.000159 -0.000159 -P 4.39015 4.39015 4.39015 0.000704 0.000704 0.000704 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.01611011 stress="-21.40879 -0.32869 -0.32869 -0.32869 -21.40879 -0.32869 -0.32869 -0.32869 -21.40879" pbc="T T T" -In 11.61092 11.61092 8.83135 0.012984 0.012984 -0.025058 -In 11.61092 8.83135 11.61092 0.012984 -0.025058 0.012984 -In 8.83135 11.61092 11.61092 -0.025058 0.012984 0.012984 -In 11.61087 8.73011 5.94789 0.009468 0.033841 -0.045688 -In 11.61087 5.94789 8.73011 0.009468 -0.045688 0.033841 -In 8.73011 11.61087 5.94789 0.033841 0.009468 -0.045688 -In 8.73011 5.94789 11.61087 0.033841 -0.045688 0.009468 -In 5.94789 11.61087 8.73011 -0.045688 0.009468 0.033841 -In 5.94789 8.73011 11.61087 -0.045688 0.033841 0.009468 -In 8.83078 5.94791 5.94791 -0.034769 -0.040497 -0.040497 -In 5.94791 8.83078 5.94791 -0.040497 -0.034769 -0.040497 -In 5.94791 5.94791 8.83078 -0.040497 -0.040497 -0.034769 -In 2.91398 8.78035 8.78035 0.085942 0.002824 0.002824 -In 8.78035 2.91398 8.78035 0.002824 0.085942 0.002824 -In 8.78035 8.78035 2.91398 0.002824 0.002824 0.085942 -In 2.91927 11.69696 11.69696 0.06566 -0.030058 -0.030058 -In 11.69696 2.91927 11.69696 -0.030058 0.06566 -0.030058 -In 11.69696 11.69696 2.91927 -0.030058 -0.030058 0.06566 -In 2.91573 11.69235 5.86636 0.065585 -0.011175 -0.016838 -In 11.69235 2.91573 5.86636 -0.011175 0.065585 -0.016838 -In 2.91573 5.86636 11.69235 0.065585 -0.016838 -0.011175 -In 11.69235 5.86636 2.91573 -0.011175 -0.016838 0.065585 -In 5.86636 2.91573 11.69235 -0.016838 0.065585 -0.011175 -In 5.86636 11.69235 2.91573 -0.016838 -0.011175 0.065585 -In 2.91856 5.86296 5.86296 0.050165 0.018569 0.018569 -In 5.86296 2.91856 5.86296 0.018569 0.050165 0.018569 -In 5.86296 5.86296 2.91856 0.018569 0.018569 0.050165 -In 2.91445 2.91445 8.77953 0.079561 0.079561 0.009612 -In 2.91445 8.77953 2.91445 0.079561 0.009612 0.079561 -In 8.77953 2.91445 2.91445 0.009612 0.079561 0.079561 -In 2.92574 2.92574 2.92574 0.014177 0.014177 0.014177 -P 10.02743 10.02743 10.02743 0.050816 0.050816 0.050816 -P 10.02755 7.53432 7.53432 0.049025 -0.067536 -0.067536 -P 7.53432 10.02755 7.53432 -0.067536 0.049025 -0.067536 -P 7.53432 7.53432 10.02755 -0.067536 -0.067536 0.049025 -P 1.43218 10.23853 7.32364 0.024007 -0.015332 -0.000814 -P 1.43218 7.32364 10.23853 0.024007 -0.000814 -0.015332 -P 10.23853 1.43218 7.32364 -0.015332 0.024007 -0.000814 -P 10.23853 7.32364 1.43218 -0.015332 -0.000814 0.024007 -P 7.32364 1.43218 10.23853 -0.000814 0.024007 -0.015332 -P 7.32364 10.23853 1.43218 -0.000814 -0.015332 0.024007 -P 10.23866 10.23866 4.41195 -0.014864 -0.014864 -0.053135 -P 10.23866 4.41195 10.23866 -0.014864 -0.053135 -0.014864 -P 4.41195 10.23866 10.23866 -0.053135 -0.014864 -0.014864 -P 7.32329 7.32329 4.41193 0.000377 0.000377 -0.05142 -P 7.32329 4.41193 7.32329 0.000377 -0.05142 0.000377 -P 4.41193 7.32329 7.32329 -0.05142 0.000377 0.000377 -P 1.42897 1.42897 10.23116 0.028936 0.028936 -0.008224 -P 1.42897 10.23116 1.42897 0.028936 -0.008224 0.028936 -P 10.23116 1.42897 1.42897 -0.008224 0.028936 0.028936 -P 1.42921 7.33079 4.41677 0.030168 -0.004789 -0.05447 -P 1.42921 4.41677 7.33079 0.030168 -0.05447 -0.004789 -P 7.33079 1.42921 4.41677 -0.004789 0.030168 -0.05447 -P 4.41677 1.42921 7.33079 -0.05447 0.030168 -0.004789 -P 7.33079 4.41677 1.42921 -0.004789 -0.05447 0.030168 -P 4.41677 7.33079 1.42921 -0.05447 -0.004789 0.030168 -P 10.23105 4.41688 4.41688 -0.021556 -0.064157 -0.064157 -P 4.41688 10.23105 4.41688 -0.064157 -0.021556 -0.064157 -P 4.41688 4.41688 10.23105 -0.064157 -0.064157 -0.021556 -P 1.4584 1.4584 4.39067 0.001107 0.001107 -0.00967 -P 1.4584 4.39067 1.4584 0.001107 -0.00967 0.001107 -P 4.39067 1.4584 1.4584 -0.00967 0.001107 0.001107 -P 4.3927 4.3927 4.3927 -0.003984 -0.003984 -0.003984 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.02422445 stress="-21.31917 0.09788 0.09788 0.09788 -21.31917 0.09788 0.09788 0.09788 -21.31917" pbc="T T T" -In 11.6104 11.6104 8.83014 0.030761 0.030761 -0.014285 -In 11.6104 8.83014 11.6104 0.030761 -0.014285 0.030761 -In 8.83014 11.6104 11.6104 -0.014285 0.030761 0.030761 -In 11.61033 8.73142 5.94698 0.025777 0.025926 -0.053002 -In 11.61033 5.94698 8.73142 0.025777 -0.053002 0.025926 -In 8.73142 11.61033 5.94698 0.025926 0.025777 -0.053002 -In 8.73142 5.94698 11.61033 0.025926 -0.053002 0.025777 -In 5.94698 11.61033 8.73142 -0.053002 0.025777 0.025926 -In 5.94698 8.73142 11.61033 -0.053002 0.025926 0.025777 -In 8.82924 5.94701 5.94701 -0.02285 -0.044617 -0.044617 -In 5.94701 8.82924 5.94701 -0.044617 -0.02285 -0.044617 -In 5.94701 5.94701 8.82924 -0.044617 -0.044617 -0.02285 -In 2.92077 8.78019 8.78019 -0.005657 0.008169 0.008169 -In 8.78019 2.92077 8.78019 0.008169 -0.005657 0.008169 -In 8.78019 8.78019 2.92077 0.008169 0.008169 -0.005657 -In 2.92469 11.69477 11.69477 -0.009203 -0.000699 -0.000699 -In 11.69477 2.92469 11.69477 -0.000699 -0.009203 -0.000699 -In 11.69477 11.69477 2.92469 -0.000699 -0.000699 -0.009203 -In 2.92102 11.69132 5.86593 -0.005917 0.003202 -0.017249 -In 11.69132 2.92102 5.86593 0.003202 -0.005917 -0.017249 -In 2.92102 5.86593 11.69132 -0.005917 -0.017249 0.003202 -In 11.69132 5.86593 2.92102 0.003202 -0.017249 -0.005917 -In 5.86593 2.92102 11.69132 -0.017249 -0.005917 0.003202 -In 5.86593 11.69132 2.92102 -0.017249 0.003202 -0.005917 -In 2.92358 5.86437 5.86437 -0.024344 -0.001318 -0.001318 -In 5.86437 2.92358 5.86437 -0.001318 -0.024344 -0.001318 -In 5.86437 5.86437 2.92358 -0.001318 -0.001318 -0.024344 -In 2.92011 2.92011 8.77943 0.006878 0.006878 0.013519 -In 2.92011 8.77943 2.92011 0.006878 0.013519 0.006878 -In 8.77943 2.92011 2.92011 0.013519 0.006878 0.006878 -In 2.92763 2.92763 2.92763 -0.017415 -0.017415 -0.017415 -P 10.02926 10.02926 10.02926 0.04212 0.04212 0.04212 -P 10.02946 7.53275 7.53275 0.037507 -0.073944 -0.073944 -P 7.53275 10.02946 7.53275 -0.073944 0.037507 -0.073944 -P 7.53275 7.53275 10.02946 -0.073944 -0.073944 0.037507 -P 1.43136 10.23855 7.32413 0.054553 -0.024517 -0.011742 -P 1.43136 7.32413 10.23855 0.054553 -0.011742 -0.024517 -P 10.23855 1.43136 7.32413 -0.024517 0.054553 -0.011742 -P 10.23855 7.32413 1.43136 -0.024517 -0.011742 0.054553 -P 7.32413 1.43136 10.23855 -0.011742 0.054553 -0.024517 -P 7.32413 10.23855 1.43136 -0.011742 -0.024517 0.054553 -P 10.23875 10.23875 4.40722 -0.026102 -0.026102 0.015822 -P 10.23875 4.40722 10.23875 -0.026102 0.015822 -0.026102 -P 4.40722 10.23875 10.23875 0.015822 -0.026102 -0.026102 -P 7.32358 7.32358 4.40719 -0.005625 -0.005625 0.018399 -P 7.32358 4.40719 7.32358 -0.005625 0.018399 -0.005625 -P 4.40719 7.32358 7.32358 0.018399 -0.005625 -0.005625 -P 1.42902 1.42902 10.23121 0.043711 0.043711 -0.013449 -P 1.42902 10.23121 1.42902 0.043711 -0.013449 0.043711 -P 10.23121 1.42902 1.42902 -0.013449 0.043711 0.043711 -P 1.42941 7.33113 4.41209 0.043409 -0.013498 0.010524 -P 1.42941 4.41209 7.33113 0.043409 0.010524 -0.013498 -P 7.33113 1.42941 4.41209 -0.013498 0.043409 0.010524 -P 4.41209 1.42941 7.33113 0.010524 0.043409 -0.013498 -P 7.33113 4.41209 1.42941 -0.013498 0.010524 0.043409 -P 4.41209 7.33113 1.42941 0.010524 -0.013498 0.043409 -P 10.23104 4.41227 4.41227 -0.030981 -0.004131 -0.004131 -P 4.41227 10.23104 4.41227 -0.004131 -0.030981 -0.004131 -P 4.41227 4.41227 10.23104 -0.004131 -0.004131 -0.030981 -P 1.45812 1.45812 4.38826 0.007708 0.007708 0.033854 -P 1.45812 4.38826 1.45812 0.007708 0.033854 0.007708 -P 4.38826 1.45812 1.45812 0.033854 0.007708 0.007708 -P 4.39145 4.39145 4.39145 0.020445 0.020445 0.020445 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.03193507 stress="-21.16353 0.09449 0.09449 0.09449 -21.16353 0.09449 0.09449 0.09449 -21.16353" pbc="T T T" -In 11.61196 11.61196 8.82914 0.030974 0.030974 -0.01938 -In 11.61196 8.82914 11.61196 0.030974 -0.01938 0.030974 -In 8.82914 11.61196 11.61196 -0.01938 0.030974 0.030974 -In 11.61161 8.73307 5.94395 0.029269 0.009818 -0.035211 -In 11.61161 5.94395 8.73307 0.029269 -0.035211 0.009818 -In 8.73307 11.61161 5.94395 0.009818 0.029269 -0.035211 -In 8.73307 5.94395 11.61161 0.009818 -0.035211 0.029269 -In 5.94395 11.61161 8.73307 -0.035211 0.029269 0.009818 -In 5.94395 8.73307 11.61161 -0.035211 0.009818 0.029269 -In 8.82771 5.94444 5.94444 -0.020568 -0.035139 -0.035139 -In 5.94444 8.82771 5.94444 -0.035139 -0.020568 -0.035139 -In 5.94444 5.94444 8.82771 -0.035139 -0.035139 -0.020568 -In 2.92179 8.7806 8.7806 -0.006579 -0.004863 -0.004863 -In 8.7806 2.92179 8.7806 -0.004863 -0.006579 -0.004863 -In 8.7806 8.7806 2.92179 -0.004863 -0.004863 -0.006579 -In 2.92526 11.69431 11.69431 -0.009417 0.00386 0.00386 -In 11.69431 2.92526 11.69431 0.00386 -0.009417 0.00386 -In 11.69431 11.69431 2.92526 0.00386 0.00386 -0.009417 -In 2.92174 11.69128 5.86492 -0.002192 0.005181 -0.008085 -In 11.69128 2.92174 5.86492 0.005181 -0.002192 -0.008085 -In 2.92174 5.86492 11.69128 -0.002192 -0.008085 0.005181 -In 11.69128 5.86492 2.92174 0.005181 -0.008085 -0.002192 -In 5.86492 2.92174 11.69128 -0.008085 -0.002192 0.005181 -In 5.86492 11.69128 2.92174 -0.008085 0.005181 -0.002192 -In 2.92325 5.86457 5.86457 -0.013285 -0.00148 -0.00148 -In 5.86457 2.92325 5.86457 -0.00148 -0.013285 -0.00148 -In 5.86457 5.86457 2.92325 -0.00148 -0.00148 -0.013285 -In 2.92159 2.92159 8.78014 -0.002535 -0.002535 -0.001849 -In 2.92159 8.78014 2.92159 -0.002535 -0.001849 -0.002535 -In 8.78014 2.92159 2.92159 -0.001849 -0.002535 -0.002535 -In 2.92706 2.92706 2.92706 -0.008227 -0.008227 -0.008227 -P 10.03189 10.03189 10.03189 0.043088 0.043088 0.043088 -P 10.03185 7.52847 7.52847 0.045559 -0.071195 -0.071195 -P 7.52847 10.03185 7.52847 -0.071195 0.045559 -0.071195 -P 7.52847 7.52847 10.03185 -0.071195 -0.071195 0.045559 -P 1.43414 10.23724 7.3236 0.03459 -0.010551 -0.01126 -P 1.43414 7.3236 10.23724 0.03459 -0.01126 -0.010551 -P 10.23724 1.43414 7.3236 -0.010551 0.03459 -0.01126 -P 10.23724 7.3236 1.43414 -0.010551 -0.01126 0.03459 -P 7.3236 1.43414 10.23724 -0.01126 0.03459 -0.010551 -P 7.3236 10.23724 1.43414 -0.01126 -0.010551 0.03459 -P 10.23737 10.23737 4.40714 -0.008898 -0.008898 0.009709 -P 10.23737 4.40714 10.23737 -0.008898 0.009709 -0.008898 -P 4.40714 10.23737 10.23737 0.009709 -0.008898 -0.008898 -P 7.32333 7.32333 4.40726 -0.00563 -0.00563 0.012052 -P 7.32333 4.40726 7.32333 -0.00563 0.012052 -0.00563 -P 4.40726 7.32333 7.32333 0.012052 -0.00563 -0.00563 -P 1.43138 1.43138 10.2305 0.031252 0.031252 -0.004971 -P 1.43138 10.2305 1.43138 0.031252 -0.004971 0.031252 -P 10.2305 1.43138 1.43138 -0.004971 0.031252 0.031252 -P 1.43178 7.33047 4.41175 0.025526 -0.011756 0.006804 -P 1.43178 4.41175 7.33047 0.025526 0.006804 -0.011756 -P 7.33047 1.43178 4.41175 -0.011756 0.025526 0.006804 -P 4.41175 1.43178 7.33047 0.006804 0.025526 -0.011756 -P 7.33047 4.41175 1.43178 -0.011756 0.006804 0.025526 -P 4.41175 7.33047 1.43178 0.006804 -0.011756 0.025526 -P 10.22937 4.41114 4.41114 -0.009654 0.005999 0.005999 -P 4.41114 10.22937 4.41114 0.005999 -0.009654 0.005999 -P 4.41114 4.41114 10.22937 0.005999 0.005999 -0.009654 -P 1.45848 1.45848 4.3896 0.001834 0.001834 0.020298 -P 1.45848 4.3896 1.45848 0.001834 0.020298 0.001834 -P 4.3896 1.45848 1.45848 0.020298 0.001834 0.001834 -P 4.39231 4.39231 4.39231 0.010598 0.010598 0.010598 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04155703 stress="-20.79686 0.09253 0.09253 0.09253 -20.79686 0.09253 0.09253 0.09253 -20.79686" pbc="T T T" -In 11.6155 11.6155 8.82684 0.032093 0.032093 -0.030716 -In 11.6155 8.82684 11.6155 0.032093 -0.030716 0.032093 -In 8.82684 11.6155 11.6155 -0.030716 0.032093 0.032093 -In 11.61454 8.73684 5.93704 0.038148 -0.026788 0.00456 -In 11.61454 5.93704 8.73684 0.038148 0.00456 -0.026788 -In 8.73684 11.61454 5.93704 -0.026788 0.038148 0.00456 -In 8.73684 5.93704 11.61454 -0.026788 0.00456 0.038148 -In 5.93704 11.61454 8.73684 0.00456 0.038148 -0.026788 -In 5.93704 8.73684 11.61454 0.00456 -0.026788 0.038148 -In 8.82422 5.93856 5.93856 -0.015807 -0.014037 -0.014037 -In 5.93856 8.82422 5.93856 -0.014037 -0.015807 -0.014037 -In 5.93856 5.93856 8.82422 -0.014037 -0.014037 -0.015807 -In 2.92412 8.78153 8.78153 -0.008336 -0.034729 -0.034729 -In 8.78153 2.92412 8.78153 -0.034729 -0.008336 -0.034729 -In 8.78153 8.78153 2.92412 -0.034729 -0.034729 -0.008336 -In 2.92655 11.69325 11.69325 -0.009848 0.013985 0.013985 -In 11.69325 2.92655 11.69325 0.013985 -0.009848 0.013985 -In 11.69325 11.69325 2.92655 0.013985 0.013985 -0.009848 -In 2.92338 11.69121 5.86261 0.006435 0.009583 0.012363 -In 11.69121 2.92338 5.86261 0.009583 0.006435 0.012363 -In 2.92338 5.86261 11.69121 0.006435 0.012363 0.009583 -In 11.69121 5.86261 2.92338 0.009583 0.012363 0.006435 -In 5.86261 2.92338 11.69121 0.012363 0.006435 0.009583 -In 5.86261 11.69121 2.92338 0.012363 0.009583 0.006435 -In 2.92249 5.86504 5.86504 0.011659 -0.001713 -0.001713 -In 5.86504 2.92249 5.86504 -0.001713 0.011659 -0.001713 -In 5.86504 5.86504 2.92249 -0.001713 -0.001713 0.011659 -In 2.92496 2.92496 8.78176 -0.024285 -0.024285 -0.037568 -In 2.92496 8.78176 2.92496 -0.024285 -0.037568 -0.024285 -In 8.78176 2.92496 2.92496 -0.037568 -0.024285 -0.024285 -In 2.92577 2.92577 2.92577 0.012036 0.012036 0.012036 -P 10.03788 10.03788 10.03788 0.045456 0.045456 0.045456 -P 10.03731 7.51869 7.51869 0.064232 -0.065047 -0.065047 -P 7.51869 10.03731 7.51869 -0.065047 0.064232 -0.065047 -P 7.51869 7.51869 10.03731 -0.065047 -0.065047 0.064232 -P 1.44048 10.23423 7.32238 -0.010853 0.021328 -0.010739 -P 1.44048 7.32238 10.23423 -0.010853 -0.010739 0.021328 -P 10.23423 1.44048 7.32238 0.021328 -0.010853 -0.010739 -P 10.23423 7.32238 1.44048 0.021328 -0.010739 -0.010853 -P 7.32238 1.44048 10.23423 -0.010739 -0.010853 0.021328 -P 7.32238 10.23423 1.44048 -0.010739 0.021328 -0.010853 -P 10.2342 10.2342 4.40698 0.030614 0.030614 -0.00411 -P 10.2342 4.40698 10.2342 0.030614 -0.00411 0.030614 -P 4.40698 10.2342 10.2342 -0.00411 0.030614 0.030614 -P 7.32277 7.32277 4.4074 -0.005581 -0.005581 -0.002466 -P 7.32277 4.4074 7.32277 -0.005581 -0.002466 -0.005581 -P 4.4074 7.32277 7.32277 -0.002466 -0.005581 -0.005581 -P 1.43678 1.43678 10.22887 0.002568 0.002568 0.01449 -P 1.43678 10.22887 1.43678 0.002568 0.01449 0.002568 -P 10.22887 1.43678 1.43678 0.01449 0.002568 0.002568 -P 1.4372 7.32897 4.41096 -0.015549 -0.007566 -0.001744 -P 1.4372 4.41096 7.32897 -0.015549 -0.001744 -0.007566 -P 7.32897 1.4372 4.41096 -0.007566 -0.015549 -0.001744 -P 4.41096 1.4372 7.32897 -0.001744 -0.015549 -0.007566 -P 7.32897 4.41096 1.4372 -0.007566 -0.001744 -0.015549 -P 4.41096 7.32897 1.4372 -0.001744 -0.007566 -0.015549 -P 10.22556 4.40858 4.40858 0.040036 0.029971 0.029971 -P 4.40858 10.22556 4.40858 0.029971 0.040036 0.029971 -P 4.40858 4.40858 10.22556 0.029971 0.029971 0.040036 -P 1.4593 1.4593 4.39269 -0.011468 -0.011468 -0.010597 -P 1.4593 4.39269 1.4593 -0.011468 -0.010597 -0.011468 -P 4.39269 1.4593 1.4593 -0.010597 -0.011468 -0.011468 -P 4.39426 4.39426 4.39426 -0.011557 -0.011557 -0.011557 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04224787 stress="-20.69071 0.09306 0.09306 0.09306 -20.69071 0.09306 0.09306 0.09306 -20.69071" pbc="T T T" -In 11.61648 11.61648 8.82621 0.032195 0.032195 -0.033585 -In 11.61648 8.82621 11.61648 0.032195 -0.033585 0.032195 -In 8.82621 11.61648 11.61648 -0.033585 0.032195 0.032195 -In 11.61534 8.73787 5.93514 0.040597 -0.037053 0.015825 -In 11.61534 5.93514 8.73787 0.040597 0.015825 -0.037053 -In 8.73787 11.61534 5.93514 -0.037053 0.040597 0.015825 -In 8.73787 5.93514 11.61534 -0.037053 0.015825 0.040597 -In 5.93514 11.61534 8.73787 0.015825 0.040597 -0.037053 -In 5.93514 8.73787 11.61534 0.015825 -0.037053 0.040597 -In 8.82326 5.93694 5.93694 -0.014443 -0.008009 -0.008009 -In 5.93694 8.82326 5.93694 -0.008009 -0.014443 -0.008009 -In 5.93694 5.93694 8.82326 -0.008009 -0.008009 -0.014443 -In 2.92476 8.78178 8.78178 -0.009076 -0.043103 -0.043103 -In 8.78178 2.92476 8.78178 -0.043103 -0.009076 -0.043103 -In 8.78178 8.78178 2.92476 -0.043103 -0.043103 -0.009076 -In 2.9269 11.69295 11.69295 -0.010049 0.016821 0.016821 -In 11.69295 2.9269 11.69295 0.016821 -0.010049 0.016821 -In 11.69295 11.69295 2.9269 0.016821 0.016821 -0.010049 -In 2.92383 11.69119 5.86197 0.008687 0.010755 0.018151 -In 11.69119 2.92383 5.86197 0.010755 0.008687 0.018151 -In 2.92383 5.86197 11.69119 0.008687 0.018151 0.010755 -In 11.69119 5.86197 2.92383 0.010755 0.018151 0.008687 -In 5.86197 2.92383 11.69119 0.018151 0.008687 0.010755 -In 5.86197 11.69119 2.92383 0.018151 0.010755 0.008687 -In 2.92229 5.86517 5.86517 0.018614 -0.001762 -0.001762 -In 5.86517 2.92229 5.86517 -0.001762 0.018614 -0.001762 -In 5.86517 5.86517 2.92229 -0.001762 -0.001762 0.018614 -In 2.92588 2.92588 8.7822 -0.030667 -0.030667 -0.047718 -In 2.92588 8.7822 2.92588 -0.030667 -0.047718 -0.030667 -In 8.7822 2.92588 2.92588 -0.047718 -0.030667 -0.030667 -In 2.92541 2.92541 2.92541 0.017591 0.017591 0.017591 -P 10.03953 10.03953 10.03953 0.046145 0.046145 0.046145 -P 10.03881 7.516 7.516 0.069423 -0.063373 -0.063373 -P 7.516 10.03881 7.516 -0.063373 0.069423 -0.063373 -P 7.516 7.516 10.03881 -0.063373 -0.063373 0.069423 -P 1.44222 10.23341 7.32204 -0.023334 0.030102 -0.010715 -P 1.44222 7.32204 10.23341 -0.023334 -0.010715 0.030102 -P 10.23341 1.44222 7.32204 0.030102 -0.023334 -0.010715 -P 10.23341 7.32204 1.44222 0.030102 -0.010715 -0.023334 -P 7.32204 1.44222 10.23341 -0.010715 -0.023334 0.030102 -P 7.32204 10.23341 1.44222 -0.010715 0.030102 -0.023334 -P 10.23333 10.23333 4.40693 0.041549 0.041549 -0.007856 -P 10.23333 4.40693 10.23333 0.041549 -0.007856 0.041549 -P 4.40693 10.23333 10.23333 -0.007856 0.041549 0.041549 -P 7.32262 7.32262 4.40744 -0.005539 -0.005539 -0.006456 -P 7.32262 4.40744 7.32262 -0.005539 -0.006456 -0.005539 -P 4.40744 7.32262 7.32262 -0.006456 -0.005539 -0.005539 -P 1.43826 1.43826 10.22842 -0.005374 -0.005374 0.019892 -P 1.43826 10.22842 1.43826 -0.005374 0.019892 -0.005374 -P 10.22842 1.43826 1.43826 0.019892 -0.005374 -0.005374 -P 1.43869 7.32855 4.41074 -0.026902 -0.006349 -0.004106 -P 1.43869 4.41074 7.32855 -0.026902 -0.004106 -0.006349 -P 7.32855 1.43869 4.41074 -0.006349 -0.026902 -0.004106 -P 4.41074 1.43869 7.32855 -0.004106 -0.026902 -0.006349 -P 7.32855 4.41074 1.43869 -0.006349 -0.004106 -0.026902 -P 4.41074 7.32855 1.43869 -0.004106 -0.006349 -0.026902 -P 10.22452 4.40787 4.40787 0.053977 0.036795 0.036795 -P 4.40787 10.22452 4.40787 0.036795 0.053977 0.036795 -P 4.40787 4.40787 10.22452 0.036795 0.036795 0.053977 -P 1.45953 1.45953 4.39353 -0.015099 -0.015099 -0.019079 -P 1.45953 4.39353 1.45953 -0.015099 -0.019079 -0.015099 -P 4.39353 1.45953 1.45953 -0.019079 -0.015099 -0.015099 -P 4.3948 4.3948 4.3948 -0.017568 -0.017568 -0.017568 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.04891236 stress="-20.44819 0.04463 0.04463 0.04463 -20.44819 0.04463 0.04463 0.04463 -20.44819" pbc="T T T" -In 11.61926 11.61926 8.82382 0.023626 0.023626 -0.020737 -In 11.61926 8.82382 11.61926 0.023626 -0.020737 0.023626 -In 8.82382 11.61926 11.61926 -0.020737 0.023626 0.023626 -In 11.61829 8.73755 5.93333 0.030212 -0.027289 0.013826 -In 11.61829 5.93333 8.73755 0.030212 0.013826 -0.027289 -In 8.73755 11.61829 5.93333 -0.027289 0.030212 0.013826 -In 8.73755 5.93333 11.61829 -0.027289 0.013826 0.030212 -In 5.93333 11.61829 8.73755 0.013826 0.030212 -0.027289 -In 5.93333 8.73755 11.61829 0.013826 -0.027289 0.030212 -In 8.82132 5.93442 5.93442 -0.007801 -0.004027 -0.004027 -In 5.93442 8.82132 5.93442 -0.004027 -0.007801 -0.004027 -In 5.93442 5.93442 8.82132 -0.004027 -0.004027 -0.007801 -In 2.9252 8.78013 8.78013 -0.008411 -0.025282 -0.025282 -In 8.78013 2.9252 8.78013 -0.025282 -0.008411 -0.025282 -In 8.78013 8.78013 2.9252 -0.025282 -0.025282 -0.008411 -In 2.92691 11.69334 11.69334 -0.010223 0.013536 0.013536 -In 11.69334 2.92691 11.69334 0.013536 -0.010223 0.013536 -In 11.69334 11.69334 2.92691 0.013536 0.013536 -0.010223 -In 2.92483 11.69167 5.86196 0.002655 0.009925 0.014251 -In 11.69167 2.92483 5.86196 0.009925 0.002655 0.014251 -In 2.92483 5.86196 11.69167 0.002655 0.014251 0.009925 -In 11.69167 5.86196 2.92483 0.009925 0.014251 0.002655 -In 5.86196 2.92483 11.69167 0.014251 0.002655 0.009925 -In 5.86196 11.69167 2.92483 0.014251 0.009925 0.002655 -In 2.92287 5.86526 5.86526 0.016039 -0.005685 -0.005685 -In 5.86526 2.92287 5.86526 -0.005685 0.016039 -0.005685 -In 5.86526 5.86526 2.92287 -0.005685 -0.005685 0.016039 -In 2.9257 2.9257 8.78059 -0.019255 -0.019255 -0.033613 -In 2.9257 8.78059 2.9257 -0.019255 -0.033613 -0.019255 -In 8.78059 2.9257 2.9257 -0.033613 -0.019255 -0.019255 -In 2.92575 2.92575 2.92575 0.011975 0.011975 0.011975 -P 10.04385 10.04385 10.04385 0.049118 0.049118 0.049118 -P 10.04401 7.50949 7.50949 0.065032 -0.05153 -0.05153 -P 7.50949 10.04401 7.50949 -0.05153 0.065032 -0.05153 -P 7.50949 7.50949 10.04401 -0.05153 -0.05153 0.065032 -P 1.44346 10.2337 7.3211 -0.023721 0.026253 -0.008287 -P 1.44346 7.3211 10.2337 -0.023721 -0.008287 0.026253 -P 10.2337 1.44346 7.3211 0.026253 -0.023721 -0.008287 -P 10.2337 7.3211 1.44346 0.026253 -0.008287 -0.023721 -P 7.3211 1.44346 10.2337 -0.008287 -0.023721 0.026253 -P 7.3211 10.2337 1.44346 -0.008287 0.026253 -0.023721 -P 10.23409 10.23409 4.40651 0.030609 0.030609 -0.006442 -P 10.23409 4.40651 10.23409 0.030609 -0.006442 0.030609 -P 4.40651 10.23409 10.23409 -0.006442 0.030609 0.030609 -P 7.32216 7.32216 4.4072 -0.009531 -0.009531 -0.004455 -P 7.32216 4.4072 7.32216 -0.009531 -0.004455 -0.009531 -P 4.4072 7.32216 7.32216 -0.004455 -0.009531 -0.009531 -P 1.43999 1.43999 10.22874 -0.011883 -0.011883 0.0203 -P 1.43999 10.22874 1.43999 -0.011883 0.0203 -0.011883 -P 10.22874 1.43999 1.43999 0.0203 -0.011883 -0.011883 -P 1.43944 7.32771 4.41026 -0.020356 -0.006317 -0.003456 -P 1.43944 4.41026 7.32771 -0.020356 -0.003456 -0.006317 -P 7.32771 1.43944 4.41026 -0.006317 -0.020356 -0.003456 -P 4.41026 1.43944 7.32771 -0.003456 -0.020356 -0.006317 -P 7.32771 4.41026 1.43944 -0.006317 -0.003456 -0.020356 -P 4.41026 7.32771 1.43944 -0.003456 -0.006317 -0.020356 -P 10.22561 4.40863 4.40863 0.041438 0.020277 0.020277 -P 4.40863 10.22561 4.40863 0.020277 0.041438 0.020277 -P 4.40863 4.40863 10.22561 0.020277 0.020277 0.041438 -P 1.45913 1.45913 4.39378 -0.007303 -0.007303 -0.019176 -P 1.45913 4.39378 1.45913 -0.007303 -0.019176 -0.007303 -P 4.39378 1.45913 1.45913 -0.019176 -0.007303 -0.007303 -P 4.3947 4.3947 4.3947 -0.01554 -0.01554 -0.01554 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05923987 stress="-19.74639 -0.09177 -0.09177 -0.09177 -19.74639 -0.09177 -0.09177 -0.09177 -19.74639" pbc="T T T" -In 11.6272 11.6272 8.81702 -0.0011 -0.0011 0.015951 -In 11.6272 8.81702 11.6272 -0.0011 0.015951 -0.0011 -In 8.81702 11.6272 11.6272 0.015951 -0.0011 -0.0011 -In 11.62668 8.73662 5.92819 8.4e-5 0.000799 0.009193 -In 11.62668 5.92819 8.73662 8.4e-5 0.009193 0.000799 -In 8.73662 11.62668 5.92819 0.000799 8.4e-5 0.009193 -In 8.73662 5.92819 11.62668 0.000799 0.009193 8.4e-5 -In 5.92819 11.62668 8.73662 0.009193 8.4e-5 0.000799 -In 5.92819 8.73662 11.62668 0.009193 0.000799 8.4e-5 -In 8.81577 5.92723 5.92723 0.010978 0.008384 0.008384 -In 5.92723 8.81577 5.92723 0.008384 0.010978 0.008384 -In 5.92723 5.92723 8.81577 0.008384 0.008384 0.010978 -In 2.92645 8.77544 8.77544 -0.007833 0.025537 0.025537 -In 8.77544 2.92645 8.77544 0.025537 -0.007833 0.025537 -In 8.77544 8.77544 2.92645 0.025537 0.025537 -0.007833 -In 2.92693 11.69444 11.69444 -0.010944 0.004271 0.004271 -In 11.69444 2.92693 11.69444 0.004271 -0.010944 0.004271 -In 11.69444 11.69444 2.92693 0.004271 0.004271 -0.010944 -In 2.92768 11.693 5.86193 -0.015133 0.007427 0.003398 -In 11.693 2.92768 5.86193 0.007427 -0.015133 0.003398 -In 2.92768 5.86193 11.693 -0.015133 0.003398 0.007427 -In 11.693 5.86193 2.92768 0.007427 0.003398 -0.015133 -In 5.86193 2.92768 11.693 0.003398 -0.015133 0.007427 -In 5.86193 11.693 2.92768 0.003398 0.007427 -0.015133 -In 2.92453 5.86551 5.86551 0.008578 -0.017176 -0.017176 -In 5.86551 2.92453 5.86551 -0.017176 0.008578 -0.017176 -In 5.86551 5.86551 2.92453 -0.017176 -0.017176 0.008578 -In 2.92519 2.92519 8.77601 0.012265 0.012265 0.006085 -In 2.92519 8.77601 2.92519 0.012265 0.006085 0.012265 -In 8.77601 2.92519 2.92519 0.006085 0.012265 0.012265 -In 2.9267 2.9267 2.9267 -0.004022 -0.004022 -0.004022 -P 10.05617 10.05617 10.05617 0.057827 0.057827 0.057827 -P 10.05884 7.49095 7.49095 0.053191 -0.018347 -0.018347 -P 7.49095 10.05884 7.49095 -0.018347 0.053191 -0.018347 -P 7.49095 7.49095 10.05884 -0.018347 -0.018347 0.053191 -P 1.44702 10.23452 7.31841 -0.024868 0.015108 -0.001239 -P 1.44702 7.31841 10.23452 -0.024868 -0.001239 0.015108 -P 10.23452 1.44702 7.31841 0.015108 -0.024868 -0.001239 -P 10.23452 7.31841 1.44702 0.015108 -0.001239 -0.024868 -P 7.31841 1.44702 10.23452 -0.001239 -0.024868 0.015108 -P 7.31841 10.23452 1.44702 -0.001239 0.015108 -0.024868 -P 10.23624 10.23624 4.4053 -0.000414 -0.000414 -0.002024 -P 10.23624 4.4053 10.23624 -0.000414 -0.002024 -0.000414 -P 4.4053 10.23624 10.23624 -0.002024 -0.000414 -0.000414 -P 7.32084 7.32084 4.4065 -0.02088 -0.02088 0.001704 -P 7.32084 4.4065 7.32084 -0.02088 0.001704 -0.02088 -P 4.4065 7.32084 7.32084 0.001704 -0.02088 -0.02088 -P 1.44491 1.44491 10.22965 -0.030615 -0.030615 0.021574 -P 1.44491 10.22965 1.44491 -0.030615 0.021574 -0.030615 -P 10.22965 1.44491 1.44491 0.021574 -0.030615 -0.030615 -P 1.44156 7.3253 4.40889 -0.001595 -0.006382 -0.001552 -P 1.44156 4.40889 7.3253 -0.001595 -0.001552 -0.006382 -P 7.3253 1.44156 4.40889 -0.006382 -0.001595 -0.001552 -P 4.40889 1.44156 7.3253 -0.001552 -0.001595 -0.006382 -P 7.3253 4.40889 1.44156 -0.006382 -0.001552 -0.001595 -P 4.40889 7.3253 1.44156 -0.001552 -0.006382 -0.001595 -P 10.22872 4.41079 4.41079 0.006453 -0.026368 -0.026368 -P 4.41079 10.22872 4.41079 -0.026368 0.006453 -0.026368 -P 4.41079 4.41079 10.22872 -0.026368 -0.026368 0.006453 -P 1.45801 1.45801 4.39449 0.014905 0.014905 -0.019309 -P 1.45801 4.39449 1.45801 0.014905 -0.019309 0.014905 -P 4.39449 1.45801 1.45801 -0.019309 0.014905 0.014905 -P 4.39444 4.39444 4.39444 -0.009611 -0.009611 -0.009611 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-302.05980056 stress="-19.5793 -0.12205 -0.12205 -0.12205 -19.5793 -0.12205 -0.12205 -0.12205 -19.5793" pbc="T T T" -In 11.62898 11.62898 8.81549 -0.006612 -0.006612 0.024231 -In 11.62898 8.81549 11.62898 -0.006612 0.024231 -0.006612 -In 8.81549 11.62898 11.62898 0.024231 -0.006612 -0.006612 -In 11.62856 8.73641 5.92704 -0.006704 0.007128 0.008164 -In 11.62856 5.92704 8.73641 -0.006704 0.008164 0.007128 -In 8.73641 11.62856 5.92704 0.007128 -0.006704 0.008164 -In 8.73641 5.92704 11.62856 0.007128 0.008164 -0.006704 -In 5.92704 11.62856 8.73641 0.008164 -0.006704 0.007128 -In 5.92704 8.73641 11.62856 0.008164 0.007128 -0.006704 -In 8.81453 5.92561 5.92561 0.015158 0.011265 0.011265 -In 5.92561 8.81453 5.92561 0.011265 0.015158 0.011265 -In 5.92561 5.92561 8.81453 0.011265 0.011265 0.015158 -In 2.92673 8.77439 8.77439 -0.007868 0.036958 0.036958 -In 8.77439 2.92673 8.77439 0.036958 -0.007868 0.036958 -In 8.77439 8.77439 2.92673 0.036958 0.036958 -0.007868 -In 2.92694 11.69469 11.69469 -0.011098 0.00226 0.00226 -In 11.69469 2.92694 11.69469 0.00226 -0.011098 0.00226 -In 11.69469 11.69469 2.92694 0.00226 0.00226 -0.011098 -In 2.92832 11.69331 5.86193 -0.019094 0.006901 0.000911 -In 11.69331 2.92832 5.86193 0.006901 -0.019094 0.000911 -In 2.92832 5.86193 11.69331 -0.019094 0.000911 0.006901 -In 11.69331 5.86193 2.92832 0.006901 0.000911 -0.019094 -In 5.86193 2.92832 11.69331 0.000911 -0.019094 0.006901 -In 5.86193 11.69331 2.92832 0.000911 0.006901 -0.019094 -In 2.9249 5.86557 5.86557 0.006998 -0.019828 -0.019828 -In 5.86557 2.9249 5.86557 -0.019828 0.006998 -0.019828 -In 5.86557 5.86557 2.9249 -0.019828 -0.019828 0.006998 -In 2.92508 2.92508 8.77498 0.019207 0.019207 0.014888 -In 2.92508 8.77498 2.92508 0.019207 0.014888 0.019207 -In 8.77498 2.92508 2.92508 0.014888 0.019207 0.019207 -In 2.92692 2.92692 2.92692 -0.007627 -0.007627 -0.007627 -P 10.05894 10.05894 10.05894 0.059861 0.059861 0.059861 -P 10.06216 7.48679 7.48679 0.050753 -0.011141 -0.011141 -P 7.48679 10.06216 7.48679 -0.011141 0.050753 -0.011141 -P 7.48679 7.48679 10.06216 -0.011141 -0.011141 0.050753 -P 1.44781 10.2347 7.31781 -0.025128 0.012553 0.00035 -P 1.44781 7.31781 10.2347 -0.025128 0.00035 0.012553 -P 10.2347 1.44781 7.31781 0.012553 -0.025128 0.00035 -P 10.2347 7.31781 1.44781 0.012553 0.00035 -0.025128 -P 7.31781 1.44781 10.2347 0.00035 -0.025128 0.012553 -P 7.31781 10.2347 1.44781 0.00035 0.012553 -0.025128 -P 10.23673 10.23673 4.40503 -0.007364 -0.007364 -0.000956 -P 10.23673 4.40503 10.23673 -0.007364 -0.000956 -0.007364 -P 4.40503 10.23673 10.23673 -0.000956 -0.007364 -0.007364 -P 7.32055 7.32055 4.40635 -0.023438 -0.023438 0.003185 -P 7.32055 4.40635 7.32055 -0.023438 0.003185 -0.023438 -P 4.40635 7.32055 7.32055 0.003185 -0.023438 -0.023438 -P 1.44602 1.44602 10.22985 -0.034845 -0.034845 0.021879 -P 1.44602 10.22985 1.44602 -0.034845 0.021879 -0.034845 -P 10.22985 1.44602 1.44602 0.021879 -0.034845 -0.034845 -P 1.44204 7.32476 4.40858 0.002664 -0.006444 -0.001133 -P 1.44204 4.40858 7.32476 0.002664 -0.001133 -0.006444 -P 7.32476 1.44204 4.40858 -0.006444 0.002664 -0.001133 -P 4.40858 1.44204 7.32476 -0.001133 0.002664 -0.006444 -P 7.32476 4.40858 1.44204 -0.006444 -0.001133 0.002664 -P 4.40858 7.32476 1.44204 -0.001133 -0.006444 0.002664 -P 10.22942 4.41127 4.41127 -0.001269 -0.036779 -0.036779 -P 4.41127 10.22942 4.41127 -0.036779 -0.001269 -0.036779 -P 4.41127 4.41127 10.22942 -0.036779 -0.036779 -0.001269 -P 1.45775 1.45775 4.39465 0.019871 0.019871 -0.019309 -P 1.45775 4.39465 1.45775 0.019871 -0.019309 0.019871 -P 4.39465 1.45775 1.45775 -0.019309 0.019871 0.019871 -P 4.39438 4.39438 4.39438 -0.00827 -0.00827 -0.00827 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz deleted file mode 100644 index a6a31768df..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vP.xyz +++ /dev/null @@ -1,5005 +0,0 @@ -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.84190038 stress="-16.75513 -1.00427 -1.00427 -1.00427 -16.75513 -1.00427 -1.00427 -1.00427 -16.75513" pbc="T T T" -In 10.04183 10.04183 10.04183 0.041877 0.041877 0.041877 -In 10.10104 7.47632 7.47632 0.034284 -0.022289 -0.022289 -In 7.47632 10.10104 7.47632 -0.022289 0.034284 -0.022289 -In 7.47632 7.47632 10.10104 -0.022289 -0.022289 0.034284 -In 1.45055 10.24891 7.31198 0.021423 -0.032421 0.036984 -In 1.45055 7.31198 10.24891 0.021423 0.036984 -0.032421 -In 10.24891 1.45055 7.31198 -0.032421 0.021423 0.036984 -In 10.24891 7.31198 1.45055 -0.032421 0.036984 0.021423 -In 7.31198 1.45055 10.24891 0.036984 0.021423 -0.032421 -In 7.31198 10.24891 1.45055 0.036984 -0.032421 0.021423 -In 10.24668 10.24668 4.39645 -0.085221 -0.085221 -0.070431 -In 10.24668 4.39645 10.24668 -0.085221 -0.070431 -0.085221 -In 4.39645 10.24668 10.24668 -0.070431 -0.085221 -0.085221 -In 7.31657 7.31657 4.40379 0.046458 0.046458 -0.089546 -In 7.31657 4.40379 7.31657 0.046458 -0.089546 0.046458 -In 4.40379 7.31657 7.31657 -0.089546 0.046458 0.046458 -In 1.41561 1.41561 10.23697 0.036937 0.036937 -0.023521 -In 1.41561 10.23697 1.41561 0.036937 -0.023521 0.036937 -In 10.23697 1.41561 1.41561 -0.023521 0.036937 0.036937 -In 1.4307 7.31463 4.42024 0.086807 0.09445 -0.143523 -In 1.4307 4.42024 7.31463 0.086807 -0.143523 0.09445 -In 7.31463 1.4307 4.42024 0.09445 0.086807 -0.143523 -In 4.42024 1.4307 7.31463 -0.143523 0.086807 0.09445 -In 7.31463 4.42024 1.4307 0.09445 -0.143523 0.086807 -In 4.42024 7.31463 1.4307 -0.143523 0.09445 0.086807 -In 10.24391 4.42578 4.42578 -0.131195 -0.203584 -0.203584 -In 4.42578 10.24391 4.42578 -0.203584 -0.131195 -0.203584 -In 4.42578 4.42578 10.24391 -0.203584 -0.203584 -0.131195 -In 1.46268 1.46268 4.3879 -0.050667 -0.050667 -0.086918 -In 1.46268 4.3879 1.46268 -0.050667 -0.086918 -0.050667 -In 4.3879 1.46268 1.46268 -0.086918 -0.050667 -0.050667 -In 4.39172 4.39172 4.39172 -0.04667 -0.04667 -0.04667 -P 11.63579 11.63579 8.78316 0.003665 0.003665 -0.000326 -P 11.63579 8.78316 11.63579 0.003665 -0.000326 0.003665 -P 8.78316 11.63579 11.63579 -0.000326 0.003665 0.003665 -P 11.65687 8.77813 5.90054 0.002629 -0.011939 -0.0133 -P 11.65687 5.90054 8.77813 0.002629 -0.0133 -0.011939 -P 8.77813 11.65687 5.90054 -0.011939 0.002629 -0.0133 -P 8.77813 5.90054 11.65687 -0.011939 -0.0133 0.002629 -P 5.90054 11.65687 8.77813 -0.0133 0.002629 -0.011939 -P 5.90054 8.77813 11.65687 -0.0133 -0.011939 0.002629 -P 8.78749 5.91274 5.91274 -0.002351 -0.029403 -0.029403 -P 5.91274 8.78749 5.91274 -0.029403 -0.002351 -0.029403 -P 5.91274 5.91274 8.78749 -0.029403 -0.029403 -0.002351 -P 2.91323 8.77778 8.77778 0.103792 0.010989 0.010989 -P 8.77778 2.91323 8.77778 0.010989 0.103792 0.010989 -P 8.77778 8.77778 2.91323 0.010989 0.010989 0.103792 -P 2.91347 11.69526 11.69526 0.049784 0.067148 0.067148 -P 11.69526 2.91347 11.69526 0.067148 0.049784 0.067148 -P 11.69526 11.69526 2.91347 0.067148 0.067148 0.049784 -P 2.92287 11.70578 5.8528 0.047246 -0.03667 0.013318 -P 11.70578 2.92287 5.8528 -0.03667 0.047246 0.013318 -P 2.92287 5.8528 11.70578 0.047246 0.013318 -0.03667 -P 11.70578 5.8528 2.92287 -0.03667 0.013318 0.047246 -P 5.8528 2.92287 11.70578 0.013318 0.047246 -0.03667 -P 5.8528 11.70578 2.92287 0.013318 -0.03667 0.047246 -P 2.92039 5.85841 5.85841 0.071646 -0.000722 -0.000722 -P 5.85841 2.92039 5.85841 -0.000722 0.071646 -0.000722 -P 5.85841 5.85841 2.92039 -0.000722 -0.000722 0.071646 -P 2.89794 2.89794 8.78318 0.214974 0.214974 -0.020325 -P 2.89794 8.78318 2.89794 0.214974 -0.020325 0.214974 -P 8.78318 2.89794 2.89794 -0.020325 0.214974 0.214974 -P 2.92046 2.92046 2.92046 0.063319 0.063319 0.063319 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428286 stress="-15.61522 -0.19397 -0.19397 -0.19397 -15.61522 -0.19397 -0.19397 -0.19397 -15.61522" pbc="T T T" -In 10.07241 10.07241 10.07241 0.008463 0.008463 0.008463 -In 10.12341 7.44476 7.44476 -0.003565 0.00243 0.00243 -In 7.44476 10.12341 7.44476 0.00243 -0.003565 0.00243 -In 7.44476 7.44476 10.12341 0.00243 0.00243 -0.003565 -In 1.45313 10.24242 7.31607 -0.001803 0.003807 -0.001861 -In 1.45313 7.31607 10.24242 -0.001803 -0.001861 0.003807 -In 10.24242 1.45313 7.31607 0.003807 -0.001803 -0.001861 -In 10.24242 7.31607 1.45313 0.003807 -0.001861 -0.001803 -In 7.31607 1.45313 10.24242 -0.001861 -0.001803 0.003807 -In 7.31607 10.24242 1.45313 -0.001861 0.003807 -0.001803 -In 10.23958 10.23958 4.39221 1.6e-5 1.6e-5 0.001382 -In 10.23958 4.39221 10.23958 1.6e-5 0.001382 1.6e-5 -In 4.39221 10.23958 10.23958 0.001382 1.6e-5 1.6e-5 -In 7.31815 7.31815 4.39793 -0.002272 -0.002272 -0.002074 -In 7.31815 4.39793 7.31815 -0.002272 -0.002074 -0.002272 -In 4.39793 7.31815 7.31815 -0.002074 -0.002272 -0.002272 -In 1.43558 1.43558 10.23438 -0.000145 -0.000145 0.00265 -In 1.43558 10.23438 1.43558 -0.000145 0.00265 -0.000145 -In 10.23438 1.43558 1.43558 0.00265 -0.000145 -0.000145 -In 1.44648 7.31457 4.40373 -0.002975 0.003589 -0.004047 -In 1.44648 4.40373 7.31457 -0.002975 -0.004047 0.003589 -In 7.31457 1.44648 4.40373 0.003589 -0.002975 -0.004047 -In 4.40373 1.44648 7.31457 -0.004047 -0.002975 0.003589 -In 7.31457 4.40373 1.44648 0.003589 -0.004047 -0.002975 -In 4.40373 7.31457 1.44648 -0.004047 0.003589 -0.002975 -In 10.23832 4.4038 4.4038 0.00162 -0.0007 -0.0007 -In 4.4038 10.23832 4.4038 -0.0007 0.00162 -0.0007 -In 4.4038 4.4038 10.23832 -0.0007 -0.0007 0.00162 -In 1.45922 1.45922 4.38527 -0.0008 -0.0008 -0.000535 -In 1.45922 4.38527 1.45922 -0.0008 -0.000535 -0.0008 -In 4.38527 1.45922 1.45922 -0.000535 -0.0008 -0.0008 -In 4.38948 4.38948 4.38948 -0.002736 -0.002736 -0.002736 -P 11.65214 11.65214 8.78407 0.002709 0.002709 0.004017 -P 11.65214 8.78407 11.65214 0.002709 0.004017 0.002709 -P 8.78407 11.65214 11.65214 0.004017 0.002709 0.002709 -P 11.66812 8.77452 5.88764 -0.000513 0.00258 -0.000171 -P 11.66812 5.88764 8.77452 -0.000513 -0.000171 0.00258 -P 8.77452 11.66812 5.88764 0.00258 -0.000513 -0.000171 -P 8.77452 5.88764 11.66812 0.00258 -0.000171 -0.000513 -P 5.88764 11.66812 8.77452 -0.000171 -0.000513 0.00258 -P 5.88764 8.77452 11.66812 -0.000171 0.00258 -0.000513 -P 8.78583 5.89456 5.89456 -0.000541 -0.002548 -0.002548 -P 5.89456 8.78583 5.89456 -0.002548 -0.000541 -0.002548 -P 5.89456 5.89456 8.78583 -0.002548 -0.002548 -0.000541 -P 2.92288 8.77711 8.77711 -0.001422 0.003875 0.003875 -P 8.77711 2.92288 8.77711 0.003875 -0.001422 0.003875 -P 8.77711 8.77711 2.92288 0.003875 0.003875 -0.001422 -P 2.92025 11.6995 11.6995 -0.005062 0.001915 0.001915 -P 11.6995 2.92025 11.6995 0.001915 -0.005062 0.001915 -P 11.6995 11.6995 2.92025 0.001915 0.001915 -0.005062 -P 2.92468 11.70181 5.85368 0.002096 -0.001643 0.00044 -P 11.70181 2.92468 5.85368 -0.001643 0.002096 0.00044 -P 2.92468 5.85368 11.70181 0.002096 0.00044 -0.001643 -P 11.70181 5.85368 2.92468 -0.001643 0.00044 0.002096 -P 5.85368 2.92468 11.70181 0.00044 0.002096 -0.001643 -P 5.85368 11.70181 2.92468 0.00044 -0.001643 0.002096 -P 2.9268 5.85684 5.85684 -0.001892 -0.001839 -0.001839 -P 5.85684 2.9268 5.85684 -0.001839 -0.001892 -0.001839 -P 5.85684 5.85684 2.9268 -0.001839 -0.001839 -0.001892 -P 2.92147 2.92147 8.77858 -0.001868 -0.001868 0.001581 -P 2.92147 8.77858 2.92147 -0.001868 0.001581 -0.001868 -P 8.77858 2.92147 2.92147 0.001581 -0.001868 -0.001868 -P 2.92515 2.92515 2.92515 -0.002432 -0.002432 -0.002432 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90428345 stress="-15.60793 -0.19625 -0.19625 -0.19625 -15.60793 -0.19625 -0.19625 -0.19625 -15.60793" pbc="T T T" -In 10.07262 10.07262 10.07262 0.008566 0.008566 0.008566 -In 10.12349 7.44468 7.44468 -0.003463 0.00199 0.00199 -In 7.44468 10.12349 7.44468 0.00199 -0.003463 0.00199 -In 7.44468 7.44468 10.12349 0.00199 0.00199 -0.003463 -In 1.45308 10.24243 7.31615 -0.001663 0.003847 -0.002452 -In 1.45308 7.31615 10.24243 -0.001663 -0.002452 0.003847 -In 10.24243 1.45308 7.31615 0.003847 -0.001663 -0.002452 -In 10.24243 7.31615 1.45308 0.003847 -0.002452 -0.001663 -In 7.31615 1.45308 10.24243 -0.002452 -0.001663 0.003847 -In 7.31615 10.24243 1.45308 -0.002452 0.003847 -0.001663 -In 10.23964 10.23964 4.39218 -0.0004 -0.0004 0.001495 -In 10.23964 4.39218 10.23964 -0.0004 0.001495 -0.0004 -In 4.39218 10.23964 10.23964 0.001495 -0.0004 -0.0004 -In 7.31817 7.31817 4.39784 -0.002642 -0.002642 -0.002036 -In 7.31817 4.39784 7.31817 -0.002642 -0.002036 -0.002642 -In 4.39784 7.31817 7.31817 -0.002036 -0.002642 -0.002642 -In 1.43562 1.43562 10.2344 -0.000188 -0.000188 0.003161 -In 1.43562 10.2344 1.43562 -0.000188 0.003161 -0.000188 -In 10.2344 1.43562 1.43562 0.003161 -0.000188 -0.000188 -In 1.44648 7.3146 4.40374 -0.003234 0.003551 -0.0044 -In 1.44648 4.40374 7.3146 -0.003234 -0.0044 0.003551 -In 7.3146 1.44648 4.40374 0.003551 -0.003234 -0.0044 -In 4.40374 1.44648 7.3146 -0.0044 -0.003234 0.003551 -In 7.3146 4.40374 1.44648 0.003551 -0.0044 -0.003234 -In 4.40374 7.3146 1.44648 -0.0044 0.003551 -0.003234 -In 10.23829 4.40381 4.40381 0.002207 -0.000985 -0.000985 -In 4.40381 10.23829 4.40381 -0.000985 0.002207 -0.000985 -In 4.40381 4.40381 10.23829 -0.000985 -0.000985 0.002207 -In 1.45928 1.45928 4.38519 -0.001178 -0.001178 -0.000309 -In 1.45928 4.38519 1.45928 -0.001178 -0.000309 -0.001178 -In 4.38519 1.45928 1.45928 -0.000309 -0.001178 -0.001178 -In 4.38939 4.38939 4.38939 -0.002805 -0.002805 -0.002805 -P 11.65217 11.65217 8.78405 0.002882 0.002882 0.004779 -P 11.65217 8.78405 11.65217 0.002882 0.004779 0.002882 -P 8.78405 11.65217 11.65217 0.004779 0.002882 0.002882 -P 11.6681 8.77455 5.88763 -0.000267 0.002365 -0.000126 -P 11.6681 5.88763 8.77455 -0.000267 -0.000126 0.002365 -P 8.77455 11.6681 5.88763 0.002365 -0.000267 -0.000126 -P 8.77455 5.88763 11.6681 0.002365 -0.000126 -0.000267 -P 5.88763 11.6681 8.77455 -0.000126 -0.000267 0.002365 -P 5.88763 8.77455 11.6681 -0.000126 0.002365 -0.000267 -P 8.78586 5.89451 5.89451 -0.001194 -0.002349 -0.002349 -P 5.89451 8.78586 5.89451 -0.002349 -0.001194 -0.002349 -P 5.89451 5.89451 8.78586 -0.002349 -0.002349 -0.001194 -P 2.92284 8.77712 8.77712 -0.001262 0.004235 0.004235 -P 8.77712 2.92284 8.77712 0.004235 -0.001262 0.004235 -P 8.77712 8.77712 2.92284 0.004235 0.004235 -0.001262 -P 2.92034 11.69948 11.69948 -0.006424 0.002472 0.002472 -P 11.69948 2.92034 11.69948 0.002472 -0.006424 0.002472 -P 11.69948 11.69948 2.92034 0.002472 0.002472 -0.006424 -P 2.92459 11.70185 5.85362 0.002683 -0.002054 0.000995 -P 11.70185 2.92459 5.85362 -0.002054 0.002683 0.000995 -P 2.92459 5.85362 11.70185 0.002683 0.000995 -0.002054 -P 11.70185 5.85362 2.92459 -0.002054 0.000995 0.002683 -P 5.85362 2.92459 11.70185 0.000995 0.002683 -0.002054 -P 5.85362 11.70185 2.92459 0.000995 -0.002054 0.002683 -P 2.92678 5.85677 5.85677 -0.001784 -0.001433 -0.001433 -P 5.85677 2.92678 5.85677 -0.001433 -0.001784 -0.001433 -P 5.85677 5.85677 2.92678 -0.001433 -0.001433 -0.001784 -P 2.92143 2.92143 8.77864 -0.00145 -0.00145 0.000936 -P 2.92143 8.77864 2.92143 -0.00145 0.000936 -0.00145 -P 8.77864 2.92143 2.92143 0.000936 -0.00145 -0.00145 -P 2.9251 2.9251 2.9251 -0.002264 -0.002264 -0.002264 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90438707 stress="-15.59915 -0.18403 -0.18403 -0.18403 -15.59915 -0.18403 -0.18403 -0.18403 -15.59915" pbc="T T T" -In 10.07396 10.07396 10.07396 0.005695 0.005695 0.005695 -In 10.12332 7.44471 7.44471 -0.004591 0.001139 0.001139 -In 7.44471 10.12332 7.44471 0.001139 -0.004591 0.001139 -In 7.44471 7.44471 10.12332 0.001139 0.001139 -0.004591 -In 1.45281 10.24284 7.3161 0.000685 0.001149 -0.001103 -In 1.45281 7.3161 10.24284 0.000685 -0.001103 0.001149 -In 10.24284 1.45281 7.3161 0.001149 0.000685 -0.001103 -In 10.24284 7.3161 1.45281 0.001149 -0.001103 0.000685 -In 7.3161 1.45281 10.24284 -0.001103 0.000685 0.001149 -In 7.3161 10.24284 1.45281 -0.001103 0.001149 0.000685 -In 10.23975 10.23975 4.39226 0.000717 0.000717 -0.001156 -In 10.23975 4.39226 10.23975 0.000717 -0.001156 0.000717 -In 4.39226 10.23975 10.23975 -0.001156 0.000717 0.000717 -In 7.31797 7.31797 4.39744 -0.000832 -0.000832 -0.002289 -In 7.31797 4.39744 7.31797 -0.000832 -0.002289 -0.000832 -In 4.39744 7.31797 7.31797 -0.002289 -0.000832 -0.000832 -In 1.43569 1.43569 10.23474 0.00033 0.00033 0.002326 -In 1.43569 10.23474 1.43569 0.00033 0.002326 0.00033 -In 10.23474 1.43569 1.43569 0.002326 0.00033 0.00033 -In 1.44618 7.315 4.40334 -0.001204 0.001142 -0.000949 -In 1.44618 4.40334 7.315 -0.001204 -0.000949 0.001142 -In 7.315 1.44618 4.40334 0.001142 -0.001204 -0.000949 -In 4.40334 1.44618 7.315 -0.000949 -0.001204 0.001142 -In 7.315 4.40334 1.44618 0.001142 -0.000949 -0.001204 -In 4.40334 7.315 1.44618 -0.000949 0.001142 -0.001204 -In 10.23844 4.40371 4.40371 0.00022 -0.001114 -0.001114 -In 4.40371 10.23844 4.40371 -0.001114 0.00022 -0.001114 -In 4.40371 4.40371 10.23844 -0.001114 -0.001114 0.00022 -In 1.45932 1.45932 4.38496 -0.002212 -0.002212 0.002718 -In 1.45932 4.38496 1.45932 -0.002212 0.002718 -0.002212 -In 4.38496 1.45932 1.45932 0.002718 -0.002212 -0.002212 -In 4.38892 4.38892 4.38892 -0.000758 -0.000758 -0.000758 -P 11.65252 11.65252 8.78448 0.00313 0.00313 0.00208 -P 11.65252 8.78448 11.65252 0.00313 0.00208 0.00313 -P 8.78448 11.65252 11.65252 0.00208 0.00313 0.00313 -P 11.66804 8.77487 5.88758 6.5e-5 0.000262 0.001403 -P 11.66804 5.88758 8.77487 6.5e-5 0.001403 0.000262 -P 8.77487 11.66804 5.88758 0.000262 6.5e-5 0.001403 -P 8.77487 5.88758 11.66804 0.000262 0.001403 6.5e-5 -P 5.88758 11.66804 8.77487 0.001403 6.5e-5 0.000262 -P 5.88758 8.77487 11.66804 0.001403 0.000262 6.5e-5 -P 8.78582 5.89417 5.89417 -0.002009 -0.000427 -0.000427 -P 5.89417 8.78582 5.89417 -0.000427 -0.002009 -0.000427 -P 5.89417 5.89417 8.78582 -0.000427 -0.000427 -0.002009 -P 2.92262 8.77754 8.77754 -0.001549 0.000577 0.000577 -P 8.77754 2.92262 8.77754 0.000577 -0.001549 0.000577 -P 8.77754 8.77754 2.92262 0.000577 0.000577 -0.001549 -P 2.91994 11.69968 11.69968 -0.001287 0.000712 0.000712 -P 11.69968 2.91994 11.69968 0.000712 -0.001287 0.000712 -P 11.69968 11.69968 2.91994 0.000712 0.000712 -0.001287 -P 2.92467 11.70175 5.8536 0.00036 -0.000363 0.000297 -P 11.70175 2.92467 5.8536 -0.000363 0.00036 0.000297 -P 2.92467 5.8536 11.70175 0.00036 0.000297 -0.000363 -P 11.70175 5.8536 2.92467 -0.000363 0.000297 0.00036 -P 5.8536 2.92467 11.70175 0.000297 0.00036 -0.000363 -P 5.8536 11.70175 2.92467 0.000297 -0.000363 0.00036 -P 2.92656 5.85648 5.85648 -0.005063 -0.000909 -0.000909 -P 5.85648 2.92656 5.85648 -0.000909 -0.005063 -0.000909 -P 5.85648 5.85648 2.92656 -0.000909 -0.000909 -0.005063 -P 2.92119 2.92119 8.77888 -0.000223 -0.000223 0.001334 -P 2.92119 8.77888 2.92119 -0.000223 0.001334 -0.000223 -P 8.77888 2.92119 2.92119 0.001334 -0.000223 -0.000223 -P 2.92477 2.92477 2.92477 -0.000936 -0.000936 -0.000936 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90441263 stress="-15.58882 -0.17365 -0.17365 -0.17365 -15.58882 -0.17365 -0.17365 -0.17365 -15.58882" pbc="T T T" -In 10.07502 10.07502 10.07502 0.003627 0.003627 0.003627 -In 10.1232 7.44473 7.44473 -0.005333 0.000319 0.000319 -In 7.44473 10.1232 7.44473 0.000319 -0.005333 0.000319 -In 7.44473 7.44473 10.1232 0.000319 0.000319 -0.005333 -In 1.45259 10.24315 7.31606 0.002476 -0.001027 8.3e-5 -In 1.45259 7.31606 10.24315 0.002476 8.3e-5 -0.001027 -In 10.24315 1.45259 7.31606 -0.001027 0.002476 8.3e-5 -In 10.24315 7.31606 1.45259 -0.001027 8.3e-5 0.002476 -In 7.31606 1.45259 10.24315 8.3e-5 0.002476 -0.001027 -In 7.31606 10.24315 1.45259 8.3e-5 -0.001027 0.002476 -In 10.23984 10.23984 4.39232 0.001648 0.001648 -0.003284 -In 10.23984 4.39232 10.23984 0.001648 -0.003284 0.001648 -In 4.39232 10.23984 10.23984 -0.003284 0.001648 0.001648 -In 7.31781 7.31781 4.39713 0.00062 0.00062 -0.002647 -In 7.31781 4.39713 7.31781 0.00062 -0.002647 0.00062 -In 4.39713 7.31781 7.31781 -0.002647 0.00062 0.00062 -In 1.43575 1.43575 10.23501 0.000812 0.000812 0.00165 -In 1.43575 10.23501 1.43575 0.000812 0.00165 0.000812 -In 10.23501 1.43575 1.43575 0.00165 0.000812 0.000812 -In 1.44594 7.31532 4.40303 0.000399 -0.000727 0.001834 -In 1.44594 4.40303 7.31532 0.000399 0.001834 -0.000727 -In 7.31532 1.44594 4.40303 -0.000727 0.000399 0.001834 -In 4.40303 1.44594 7.31532 0.001834 0.000399 -0.000727 -In 7.31532 4.40303 1.44594 -0.000727 0.001834 0.000399 -In 4.40303 7.31532 1.44594 0.001834 -0.000727 0.000399 -In 10.23856 4.40364 4.40364 -0.00142 -0.001184 -0.001184 -In 4.40364 10.23856 4.40364 -0.001184 -0.00142 -0.001184 -In 4.40364 4.40364 10.23856 -0.001184 -0.001184 -0.00142 -In 1.45934 1.45934 4.38478 -0.002926 -0.002926 0.004981 -In 1.45934 4.38478 1.45934 -0.002926 0.004981 -0.002926 -In 4.38478 1.45934 1.45934 0.004981 -0.002926 -0.002926 -In 4.38855 4.38855 4.38855 0.000774 0.000774 0.000774 -P 11.6528 11.6528 8.78481 0.003282 0.003282 -4.0e-5 -P 11.6528 8.78481 11.6528 0.003282 -4.0e-5 0.003282 -P 8.78481 11.6528 11.6528 -4.0e-5 0.003282 0.003282 -P 11.66799 8.77511 5.88754 0.000321 -0.001376 0.002559 -P 11.66799 5.88754 8.77511 0.000321 0.002559 -0.001376 -P 8.77511 11.66799 5.88754 -0.001376 0.000321 0.002559 -P 8.77511 5.88754 11.66799 -0.001376 0.002559 0.000321 -P 5.88754 11.66799 8.77511 0.002559 0.000321 -0.001376 -P 5.88754 8.77511 11.66799 0.002559 -0.001376 0.000321 -P 8.7858 5.89389 5.89389 -0.002603 0.001051 0.001051 -P 5.89389 8.7858 5.89389 0.001051 -0.002603 0.001051 -P 5.89389 5.89389 8.7858 0.001051 0.001051 -0.002603 -P 2.92244 8.77788 8.77788 -0.001813 -0.00229 -0.00229 -P 8.77788 2.92244 8.77788 -0.00229 -0.001813 -0.00229 -P 8.77788 8.77788 2.92244 -0.00229 -0.00229 -0.001813 -P 2.91962 11.69983 11.69983 0.002718 -0.000666 -0.000666 -P 11.69983 2.91962 11.69983 -0.000666 0.002718 -0.000666 -P 11.69983 11.69983 2.91962 -0.000666 -0.000666 0.002718 -P 2.92473 11.70166 5.85358 -0.001484 0.000977 -0.000266 -P 11.70166 2.92473 5.85358 0.000977 -0.001484 -0.000266 -P 2.92473 5.85358 11.70166 -0.001484 -0.000266 0.000977 -P 11.70166 5.85358 2.92473 0.000977 -0.000266 -0.001484 -P 5.85358 2.92473 11.70166 -0.000266 -0.001484 0.000977 -P 5.85358 11.70166 2.92473 -0.000266 0.000977 -0.001484 -P 2.92638 5.85625 5.85625 -0.007629 -0.000498 -0.000498 -P 5.85625 2.92638 5.85625 -0.000498 -0.007629 -0.000498 -P 5.85625 5.85625 2.92638 -0.000498 -0.000498 -0.007629 -P 2.92101 2.92101 8.77906 0.000696 0.000696 0.001672 -P 2.92101 8.77906 2.92101 0.000696 0.001672 0.000696 -P 8.77906 2.92101 2.92101 0.001672 0.000696 0.000696 -P 2.92451 2.92451 2.92451 8.3e-5 8.3e-5 8.3e-5 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90447773 stress="-15.5831 -0.16357 -0.16357 -0.16357 -15.5831 -0.16357 -0.16357 -0.16357 -15.5831" pbc="T T T" -In 10.07639 10.07639 10.07639 0.002756 0.002756 0.002756 -In 10.12248 7.44478 7.44478 -0.004342 0.000394 0.000394 -In 7.44478 10.12248 7.44478 0.000394 -0.004342 0.000394 -In 7.44478 7.44478 10.12248 0.000394 0.000394 -0.004342 -In 1.45267 10.24332 7.31604 0.001366 -0.001452 0.000814 -In 1.45267 7.31604 10.24332 0.001366 0.000814 -0.001452 -In 10.24332 1.45267 7.31604 -0.001452 0.001366 0.000814 -In 10.24332 7.31604 1.45267 -0.001452 0.000814 0.001366 -In 7.31604 1.45267 10.24332 0.000814 0.001366 -0.001452 -In 7.31604 10.24332 1.45267 0.000814 -0.001452 0.001366 -In 10.2401 10.2401 4.392 -0.001217 -0.001217 7.3e-5 -In 10.2401 4.392 10.2401 -0.001217 7.3e-5 -0.001217 -In 4.392 10.2401 10.2401 7.3e-5 -0.001217 -0.001217 -In 7.31773 7.31773 4.39654 -0.001039 -0.001039 -0.002548 -In 7.31773 4.39654 7.31773 -0.001039 -0.002548 -0.001039 -In 4.39654 7.31773 7.31773 -0.002548 -0.001039 -0.001039 -In 1.43589 1.43589 10.23545 0.001721 0.001721 0.001152 -In 1.43589 10.23545 1.43589 0.001721 0.001152 0.001721 -In 10.23545 1.43589 1.43589 0.001152 0.001721 0.001721 -In 1.44577 7.31553 4.40295 -0.000704 0.000139 0.001042 -In 1.44577 4.40295 7.31553 -0.000704 0.001042 0.000139 -In 7.31553 1.44577 4.40295 0.000139 -0.000704 0.001042 -In 4.40295 1.44577 7.31553 0.001042 -0.000704 0.000139 -In 7.31553 4.40295 1.44577 0.000139 0.001042 -0.000704 -In 4.40295 7.31553 1.44577 0.001042 0.000139 -0.000704 -In 10.2385 4.40343 4.40343 -0.000878 0.001003 0.001003 -In 4.40343 10.2385 4.40343 0.001003 -0.000878 0.001003 -In 4.40343 4.40343 10.2385 0.001003 0.001003 -0.000878 -In 1.45903 1.45903 4.38518 0.000231 0.000231 0.00142 -In 1.45903 4.38518 1.45903 0.000231 0.00142 0.000231 -In 4.38518 1.45903 1.45903 0.00142 0.000231 0.000231 -In 4.38829 4.38829 4.38829 0.001605 0.001605 0.001605 -P 11.65342 11.65342 8.78512 0.00181 0.00181 -0.002899 -P 11.65342 8.78512 11.65342 0.00181 -0.002899 0.00181 -P 8.78512 11.65342 11.65342 -0.002899 0.00181 0.00181 -P 11.66797 8.77518 5.8878 -0.002082 -0.000945 0.001304 -P 11.66797 5.8878 8.77518 -0.002082 0.001304 -0.000945 -P 8.77518 11.66797 5.8878 -0.000945 -0.002082 0.001304 -P 8.77518 5.8878 11.66797 -0.000945 0.001304 -0.002082 -P 5.8878 11.66797 8.77518 0.001304 -0.002082 -0.000945 -P 5.8878 8.77518 11.66797 0.001304 -0.000945 -0.002082 -P 8.78547 5.89376 5.89376 -0.002074 -0.000436 -0.000436 -P 5.89376 8.78547 5.89376 -0.000436 -0.002074 -0.000436 -P 5.89376 5.89376 8.78547 -0.000436 -0.000436 -0.002074 -P 2.92208 8.77792 8.77792 0.000991 -0.001347 -0.001347 -P 8.77792 2.92208 8.77792 -0.001347 0.000991 -0.001347 -P 8.77792 8.77792 2.92208 -0.001347 -0.001347 0.000991 -P 2.91963 11.6999 11.6999 0.00236 8.9e-5 8.9e-5 -P 11.6999 2.91963 11.6999 8.9e-5 0.00236 8.9e-5 -P 11.6999 11.6999 2.91963 8.9e-5 8.9e-5 0.00236 -P 2.92461 11.7017 5.85353 0.000321 -0.000153 0.000729 -P 11.7017 2.92461 5.85353 -0.000153 0.000321 0.000729 -P 2.92461 5.85353 11.7017 0.000321 0.000729 -0.000153 -P 11.7017 5.85353 2.92461 -0.000153 0.000729 0.000321 -P 5.85353 2.92461 11.7017 0.000729 0.000321 -0.000153 -P 5.85353 11.7017 2.92461 0.000729 -0.000153 0.000321 -P 2.92535 5.85598 5.85598 0.000191 0.000165 0.000165 -P 5.85598 2.92535 5.85598 0.000165 0.000191 0.000165 -P 5.85598 5.85598 2.92535 0.000165 0.000165 0.000191 -P 2.92091 2.92091 8.77942 0.000688 0.000688 -0.001377 -P 2.92091 8.77942 2.92091 0.000688 -0.001377 0.000688 -P 8.77942 2.92091 2.92091 -0.001377 0.000688 0.000688 -P 2.92428 2.92428 2.92428 -0.001317 -0.001317 -0.001317 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90448562 stress="-15.57793 -0.15872 -0.15872 -0.15872 -15.57793 -0.15872 -0.15872 -0.15872 -15.57793" pbc="T T T" -In 10.07702 10.07702 10.07702 0.003031 0.003031 0.003031 -In 10.12215 7.44481 7.44481 -0.004543 0.000475 0.000475 -In 7.44481 10.12215 7.44481 0.000475 -0.004543 0.000475 -In 7.44481 7.44481 10.12215 0.000475 0.000475 -0.004543 -In 1.45271 10.2434 7.31603 0.00097 -0.001479 0.001097 -In 1.45271 7.31603 10.2434 0.00097 0.001097 -0.001479 -In 10.2434 1.45271 7.31603 -0.001479 0.00097 0.001097 -In 10.2434 7.31603 1.45271 -0.001479 0.001097 0.00097 -In 7.31603 1.45271 10.2434 0.001097 0.00097 -0.001479 -In 7.31603 10.2434 1.45271 0.001097 -0.001479 0.00097 -In 10.24022 10.24022 4.39186 -0.002274 -0.002274 0.00135 -In 10.24022 4.39186 10.24022 -0.002274 0.00135 -0.002274 -In 4.39186 10.24022 10.24022 0.00135 -0.002274 -0.002274 -In 7.3177 7.3177 4.39627 -0.00187 -0.00187 -0.003018 -In 7.3177 4.39627 7.3177 -0.00187 -0.003018 -0.00187 -In 4.39627 7.3177 7.3177 -0.003018 -0.00187 -0.00187 -In 1.43596 1.43596 10.23564 0.002254 0.002254 0.001293 -In 1.43596 10.23564 1.43596 0.002254 0.001293 0.002254 -In 10.23564 1.43596 1.43596 0.001293 0.002254 0.002254 -In 1.44569 7.31563 4.40291 -0.001349 0.000734 0.000639 -In 1.44569 4.40291 7.31563 -0.001349 0.000639 0.000734 -In 7.31563 1.44569 4.40291 0.000734 -0.001349 0.000639 -In 4.40291 1.44569 7.31563 0.000639 -0.001349 0.000734 -In 7.31563 4.40291 1.44569 0.000734 0.000639 -0.001349 -In 4.40291 7.31563 1.44569 0.000639 0.000734 -0.001349 -In 10.23848 4.40334 4.40334 -0.00071 0.001826 0.001826 -In 4.40334 10.23848 4.40334 0.001826 -0.00071 0.001826 -In 4.40334 4.40334 10.23848 0.001826 0.001826 -0.00071 -In 1.45889 1.45889 4.38536 0.001435 0.001435 0.000121 -In 1.45889 4.38536 1.45889 0.001435 0.000121 0.001435 -In 4.38536 1.45889 1.45889 0.000121 0.001435 0.001435 -In 4.38818 4.38818 4.38818 0.001747 0.001747 0.001747 -P 11.65371 11.65371 8.78525 0.001104 0.001104 -0.004112 -P 11.65371 8.78525 11.65371 0.001104 -0.004112 0.001104 -P 8.78525 11.65371 11.65371 -0.004112 0.001104 0.001104 -P 11.66797 8.77522 5.88792 -0.003112 -0.000719 0.00067 -P 11.66797 5.88792 8.77522 -0.003112 0.00067 -0.000719 -P 8.77522 11.66797 5.88792 -0.000719 -0.003112 0.00067 -P 8.77522 5.88792 11.66797 -0.000719 0.00067 -0.003112 -P 5.88792 11.66797 8.77522 0.00067 -0.003112 -0.000719 -P 5.88792 8.77522 11.66797 0.00067 -0.000719 -0.003112 -P 8.78533 5.8937 5.8937 -0.001813 -0.001123 -0.001123 -P 5.8937 8.78533 5.8937 -0.001123 -0.001813 -0.001123 -P 5.8937 5.8937 8.78533 -0.001123 -0.001123 -0.001813 -P 2.92191 8.77794 8.77794 0.002218 -0.000935 -0.000935 -P 8.77794 2.92191 8.77794 -0.000935 0.002218 -0.000935 -P 8.77794 8.77794 2.92191 -0.000935 -0.000935 0.002218 -P 2.91964 11.69993 11.69993 0.002237 0.000423 0.000423 -P 11.69993 2.91964 11.69993 0.000423 0.002237 0.000423 -P 11.69993 11.69993 2.91964 0.000423 0.000423 0.002237 -P 2.92456 11.70171 5.85351 0.001032 -0.00066 0.001201 -P 11.70171 2.92456 5.85351 -0.00066 0.001032 0.001201 -P 2.92456 5.85351 11.70171 0.001032 0.001201 -0.00066 -P 11.70171 5.85351 2.92456 -0.00066 0.001201 0.001032 -P 5.85351 2.92456 11.70171 0.001201 0.001032 -0.00066 -P 5.85351 11.70171 2.92456 0.001201 -0.00066 0.001032 -P 2.92489 5.85585 5.85585 0.003707 0.000501 0.000501 -P 5.85585 2.92489 5.85585 0.000501 0.003707 0.000501 -P 5.85585 5.85585 2.92489 0.000501 0.000501 0.003707 -P 2.92087 2.92087 8.77958 0.000701 0.000701 -0.002695 -P 2.92087 8.77958 2.92087 0.000701 -0.002695 0.000701 -P 8.77958 2.92087 2.92087 -0.002695 0.000701 0.000701 -P 2.92418 2.92418 2.92418 -0.001896 -0.001896 -0.001896 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87980805 stress="-16.77387 -0.48864 -0.48864 -0.48864 -16.77387 -0.48864 -0.48864 -0.48864 -16.77387" pbc="T T T" -In 10.04385 10.04385 10.04385 0.035004 0.035004 0.035004 -In 10.10269 7.47524 7.47524 0.02558 -0.03937 -0.03937 -In 7.47524 10.10269 7.47524 -0.03937 0.02558 -0.03937 -In 7.47524 7.47524 10.10269 -0.03937 -0.03937 0.02558 -In 1.45158 10.24734 7.31376 0.015896 -0.024335 0.013332 -In 1.45158 7.31376 10.24734 0.015896 0.013332 -0.024335 -In 10.24734 1.45158 7.31376 -0.024335 0.015896 0.013332 -In 10.24734 7.31376 1.45158 -0.024335 0.013332 0.015896 -In 7.31376 1.45158 10.24734 0.013332 0.015896 -0.024335 -In 7.31376 10.24734 1.45158 0.013332 -0.024335 0.015896 -In 10.24257 10.24257 4.39305 -0.03134 -0.03134 -0.020872 -In 10.24257 4.39305 10.24257 -0.03134 -0.020872 -0.03134 -In 4.39305 10.24257 10.24257 -0.020872 -0.03134 -0.03134 -In 7.31881 7.31881 4.39947 0.011513 0.011513 -0.017855 -In 7.31881 4.39947 7.31881 0.011513 -0.017855 0.011513 -In 4.39947 7.31881 7.31881 -0.017855 0.011513 0.011513 -In 1.41739 1.41739 10.23584 0.047142 0.047142 -0.027106 -In 1.41739 10.23584 1.41739 0.047142 -0.027106 0.047142 -In 10.23584 1.41739 1.41739 -0.027106 0.047142 0.047142 -In 1.43488 7.31919 4.41331 0.058927 0.027899 -0.056832 -In 1.43488 4.41331 7.31919 0.058927 -0.056832 0.027899 -In 7.31919 1.43488 4.41331 0.027899 0.058927 -0.056832 -In 4.41331 1.43488 7.31919 -0.056832 0.058927 0.027899 -In 7.31919 4.41331 1.43488 0.027899 -0.056832 0.058927 -In 4.41331 7.31919 1.43488 -0.056832 0.027899 0.058927 -In 10.23759 4.41596 4.41596 -0.065409 -0.088685 -0.088685 -In 4.41596 10.23759 4.41596 -0.088685 -0.065409 -0.088685 -In 4.41596 4.41596 10.23759 -0.088685 -0.088685 -0.065409 -In 1.46024 1.46024 4.38371 -0.012716 -0.012716 -0.011973 -In 1.46024 4.38371 1.46024 -0.012716 -0.011973 -0.012716 -In 4.38371 1.46024 1.46024 -0.011973 -0.012716 -0.012716 -In 4.38947 4.38947 4.38947 -0.004432 -0.004432 -0.004432 -P 11.63596 11.63596 8.78314 0.020344 0.020344 0.006242 -P 11.63596 8.78314 11.63596 0.020344 0.006242 0.020344 -P 8.78314 11.63596 11.63596 0.006242 0.020344 0.020344 -P 11.65699 8.77755 5.8999 0.017531 -0.003401 -0.023813 -P 11.65699 5.8999 8.77755 0.017531 -0.023813 -0.003401 -P 8.77755 11.65699 5.8999 -0.003401 0.017531 -0.023813 -P 8.77755 5.8999 11.65699 -0.003401 -0.023813 0.017531 -P 5.8999 11.65699 8.77755 -0.023813 0.017531 -0.003401 -P 5.8999 8.77755 11.65699 -0.023813 -0.003401 0.017531 -P 8.78737 5.91132 5.91132 0.00579 -0.037824 -0.037824 -P 5.91132 8.78737 5.91132 -0.037824 0.00579 -0.037824 -P 5.91132 5.91132 8.78737 -0.037824 -0.037824 0.00579 -P 2.91824 8.77831 8.77831 0.028008 0.006509 0.006509 -P 8.77831 2.91824 8.77831 0.006509 0.028008 0.006509 -P 8.77831 8.77831 2.91824 0.006509 0.006509 0.028008 -P 2.91587 11.6985 11.6985 0.018408 0.011356 0.011356 -P 11.6985 2.91587 11.6985 0.011356 0.018408 0.011356 -P 11.6985 11.6985 2.91587 0.011356 0.011356 0.018408 -P 2.92515 11.70402 5.85344 0.015042 -0.018961 -0.000711 -P 11.70402 2.92515 5.85344 -0.018961 0.015042 -0.000711 -P 2.92515 5.85344 11.70402 0.015042 -0.000711 -0.018961 -P 11.70402 5.85344 2.92515 -0.018961 -0.000711 0.015042 -P 5.85344 2.92515 11.70402 -0.000711 0.015042 -0.018961 -P 5.85344 11.70402 2.92515 -0.000711 -0.018961 0.015042 -P 2.92384 5.85838 5.85838 0.010316 -0.001863 -0.001863 -P 5.85838 2.92384 5.85838 -0.001863 0.010316 -0.001863 -P 5.85838 5.85838 2.92384 -0.001863 -0.001863 0.010316 -P 2.90831 2.90831 8.7822 0.090685 0.090685 0.006646 -P 2.90831 8.7822 2.90831 0.090685 0.006646 0.090685 -P 8.7822 2.90831 2.90831 0.006646 0.090685 0.090685 -P 2.92352 2.92352 2.92352 0.019007 0.019007 0.019007 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.88744473 stress="-16.74958 -0.11936 -0.11936 -0.11936 -16.74958 -0.11936 -0.11936 -0.11936 -16.74958" pbc="T T T" -In 10.04522 10.04522 10.04522 0.030286 0.030286 0.030286 -In 10.10381 7.47452 7.47452 0.019641 -0.050947 -0.050947 -In 7.47452 10.10381 7.47452 -0.050947 0.019641 -0.050947 -In 7.47452 7.47452 10.10381 -0.050947 -0.050947 0.019641 -In 1.45228 10.24629 7.31497 0.012131 -0.018963 -0.002536 -In 1.45228 7.31497 10.24629 0.012131 -0.002536 -0.018963 -In 10.24629 1.45228 7.31497 -0.018963 0.012131 -0.002536 -In 10.24629 7.31497 1.45228 -0.018963 -0.002536 0.012131 -In 7.31497 1.45228 10.24629 -0.002536 0.012131 -0.018963 -In 7.31497 10.24629 1.45228 -0.002536 -0.018963 0.012131 -In 10.23979 10.23979 4.39075 0.005785 0.005785 0.013454 -In 10.23979 4.39075 10.23979 0.005785 0.013454 0.005785 -In 4.39075 10.23979 10.23979 0.013454 0.005785 0.005785 -In 7.32033 7.32033 4.39655 -0.012495 -0.012495 0.030764 -In 7.32033 4.39655 7.32033 -0.012495 0.030764 -0.012495 -In 4.39655 7.32033 7.32033 0.030764 -0.012495 -0.012495 -In 1.4186 1.4186 10.23507 0.053495 0.053495 -0.028917 -In 1.4186 10.23507 1.4186 0.053495 -0.028917 0.053495 -In 10.23507 1.4186 1.4186 -0.028917 0.053495 0.053495 -In 1.43772 7.32227 4.40863 0.038827 -0.017523 0.002033 -In 1.43772 4.40863 7.32227 0.038827 0.002033 -0.017523 -In 7.32227 1.43772 4.40863 -0.017523 0.038827 0.002033 -In 4.40863 1.43772 7.32227 0.002033 0.038827 -0.017523 -In 7.32227 4.40863 1.43772 -0.017523 0.002033 0.038827 -In 4.40863 7.32227 1.43772 0.002033 -0.017523 0.038827 -In 10.2333 4.40931 4.40931 -0.014986 -0.00617 -0.00617 -In 4.40931 10.2333 4.40931 -0.00617 -0.014986 -0.00617 -In 4.40931 4.40931 10.2333 -0.00617 -0.00617 -0.014986 -In 1.45859 1.45859 4.38087 0.013873 0.013873 0.038989 -In 1.45859 4.38087 1.45859 0.013873 0.038989 0.013873 -In 4.38087 1.45859 1.45859 0.038989 0.013873 0.013873 -In 4.38795 4.38795 4.38795 0.024666 0.024666 0.024666 -P 11.63608 11.63608 8.78313 0.031538 0.031538 0.010658 -P 11.63608 8.78313 11.63608 0.031538 0.010658 0.031538 -P 8.78313 11.63608 11.63608 0.010658 0.031538 0.031538 -P 11.65708 8.77716 5.89947 0.027596 0.002362 -0.030992 -P 11.65708 5.89947 8.77716 0.027596 -0.030992 0.002362 -P 8.77716 11.65708 5.89947 0.002362 0.027596 -0.030992 -P 8.77716 5.89947 11.65708 0.002362 -0.030992 0.027596 -P 5.89947 11.65708 8.77716 -0.030992 0.027596 0.002362 -P 5.89947 8.77716 11.65708 -0.030992 0.002362 0.027596 -P 8.78729 5.91037 5.91037 0.011161 -0.043333 -0.043333 -P 5.91037 8.78729 5.91037 -0.043333 0.011161 -0.043333 -P 5.91037 5.91037 8.78729 -0.043333 -0.043333 0.011161 -P 2.92162 8.77866 8.77866 -0.024344 0.00307 0.00307 -P 8.77866 2.92162 8.77866 0.00307 -0.024344 0.00307 -P 8.77866 8.77866 2.92162 0.00307 0.00307 -0.024344 -P 2.91749 11.70069 11.70069 -0.003785 -0.027163 -0.027163 -P 11.70069 2.91749 11.70069 -0.027163 -0.003785 -0.027163 -P 11.70069 11.70069 2.91749 -0.027163 -0.027163 -0.003785 -P 2.92669 11.70282 5.85388 -0.006316 -0.007351 -0.01015 -P 11.70282 2.92669 5.85388 -0.007351 -0.006316 -0.01015 -P 2.92669 5.85388 11.70282 -0.006316 -0.01015 -0.007351 -P 11.70282 5.85388 2.92669 -0.007351 -0.01015 -0.006316 -P 5.85388 2.92669 11.70282 -0.01015 -0.006316 -0.007351 -P 5.85388 11.70282 2.92669 -0.01015 -0.007351 -0.006316 -P 2.92618 5.85836 5.85836 -0.030449 -0.002691 -0.002691 -P 5.85836 2.92618 5.85836 -0.002691 -0.030449 -0.002691 -P 5.85836 5.85836 2.92618 -0.002691 -0.002691 -0.030449 -P 2.91533 2.91533 8.78154 0.003269 0.003269 0.019967 -P 2.91533 8.78154 2.91533 0.003269 0.019967 0.003269 -P 8.78154 2.91533 2.91533 0.019967 0.003269 0.003269 -P 2.92558 2.92558 2.92558 -0.0118 -0.0118 -0.0118 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89219926 stress="-16.65621 -0.17511 -0.17511 -0.17511 -16.65621 -0.17511 -0.17511 -0.17511 -16.65621" pbc="T T T" -In 10.04709 10.04709 10.04709 0.034973 0.034973 0.034973 -In 10.10506 7.47161 7.47161 0.026761 -0.047168 -0.047168 -In 7.47161 10.10506 7.47161 -0.047168 0.026761 -0.047168 -In 7.47161 7.47161 10.10506 -0.047168 -0.047168 0.026761 -In 1.45306 10.24508 7.31502 0.000597 -0.004504 -0.001331 -In 1.45306 7.31502 10.24508 0.000597 -0.001331 -0.004504 -In 10.24508 1.45306 7.31502 -0.004504 0.000597 -0.001331 -In 10.24508 7.31502 1.45306 -0.004504 -0.001331 0.000597 -In 7.31502 1.45306 10.24508 -0.001331 0.000597 -0.004504 -In 7.31502 10.24508 1.45306 -0.001331 -0.004504 0.000597 -In 10.23967 10.23967 4.39113 0.005367 0.005367 0.009062 -In 10.23967 4.39113 10.23967 0.005367 0.009062 0.005367 -In 4.39113 10.23967 10.23967 0.009062 0.005367 0.005367 -In 7.31988 7.31988 4.39778 -0.007592 -0.007592 0.012785 -In 7.31988 4.39778 7.31988 -0.007592 0.012785 -0.007592 -In 4.39778 7.31988 7.31988 0.012785 -0.007592 -0.007592 -In 1.42171 1.42171 10.23337 0.033957 0.033957 -0.007534 -In 1.42171 10.23337 1.42171 0.033957 -0.007534 0.033957 -In 10.23337 1.42171 1.42171 -0.007534 0.033957 0.033957 -In 1.44029 7.3218 4.40801 0.014994 -0.017798 -0.003215 -In 1.44029 4.40801 7.3218 0.014994 -0.003215 -0.017798 -In 7.3218 1.44029 4.40801 -0.017798 0.014994 -0.003215 -In 4.40801 1.44029 7.3218 -0.003215 0.014994 -0.017798 -In 7.3218 4.40801 1.44029 -0.017798 -0.003215 0.014994 -In 4.40801 7.3218 1.44029 -0.003215 -0.017798 0.014994 -In 10.23181 4.40793 4.40793 0.012081 0.001855 0.001855 -In 4.40793 10.23181 4.40793 0.001855 0.012081 0.001855 -In 4.40793 4.40793 10.23181 0.001855 0.001855 0.012081 -In 1.45909 1.45909 4.38256 0.002274 0.002274 0.020112 -In 1.45909 4.38256 1.45909 0.002274 0.020112 0.002274 -In 4.38256 1.45909 1.45909 0.020112 0.002274 0.002274 -In 4.38906 4.38906 4.38906 0.011985 0.011985 0.011985 -P 11.63783 11.63783 8.78371 0.028382 0.028382 -0.001068 -P 11.63783 8.78371 11.63783 0.028382 -0.001068 0.028382 -P 8.78371 11.63783 11.63783 -0.001068 0.028382 0.028382 -P 11.6586 8.77723 5.8977 0.021974 -0.005212 -0.023821 -P 11.6586 5.8977 8.77723 0.021974 -0.023821 -0.005212 -P 8.77723 11.6586 5.8977 -0.005212 0.021974 -0.023821 -P 8.77723 5.8977 11.6586 -0.005212 -0.023821 0.021974 -P 5.8977 11.6586 8.77723 -0.023821 0.021974 -0.005212 -P 5.8977 8.77723 11.6586 -0.023821 -0.005212 0.021974 -P 8.78789 5.90784 5.90784 0.002538 -0.031747 -0.031747 -P 5.90784 8.78789 5.90784 -0.031747 0.002538 -0.031747 -P 5.90784 5.90784 8.78789 -0.031747 -0.031747 0.002538 -P 2.92082 8.77889 8.77889 -0.003003 -0.005289 -0.005289 -P 8.77889 2.92082 8.77889 -0.005289 -0.003003 -0.005289 -P 8.77889 8.77889 2.92082 -0.005289 -0.005289 -0.003003 -P 2.91754 11.69955 11.69955 -0.000788 -0.010845 -0.010845 -P 11.69955 2.91754 11.69955 -0.010845 -0.000788 -0.010845 -P 11.69955 11.69955 2.91754 -0.010845 -0.010845 -0.000788 -P 2.92659 11.70223 5.85339 0.001817 -0.003972 -0.001085 -P 11.70223 2.92659 5.85339 -0.003972 0.001817 -0.001085 -P 2.92659 5.85339 11.70223 0.001817 -0.001085 -0.003972 -P 11.70223 5.85339 2.92659 -0.003972 -0.001085 0.001817 -P 5.85339 2.92659 11.70223 -0.001085 0.001817 -0.003972 -P 5.85339 11.70223 2.92659 -0.001085 -0.003972 0.001817 -P 2.92488 5.85821 5.85821 -0.006371 4.4e-5 4.4e-5 -P 5.85821 2.92488 5.85821 4.4e-5 -0.006371 4.4e-5 -P 5.85821 5.85821 2.92488 4.4e-5 4.4e-5 -0.006371 -P 2.9166 2.9166 8.78253 -0.000797 -0.000797 -0.002163 -P 2.9166 8.78253 2.9166 -0.000797 -0.002163 -0.000797 -P 8.78253 2.9166 2.9166 -0.002163 -0.000797 -0.000797 -P 2.92526 2.92526 2.92526 -0.003137 -0.003137 -0.003137 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89514758 stress="-16.50072 -0.26172 -0.26172 -0.26172 -16.50072 -0.26172 -0.26172 -0.26172 -16.50072" pbc="T T T" -In 10.05012 10.05012 10.05012 0.042669 0.042669 0.042669 -In 10.10709 7.46691 7.46691 0.038423 -0.041435 -0.041435 -In 7.46691 10.10709 7.46691 -0.041435 0.038423 -0.041435 -In 7.46691 7.46691 10.10709 -0.041435 -0.041435 0.038423 -In 1.45431 10.24313 7.3151 -0.018127 0.019042 0.000373 -In 1.45431 7.3151 10.24313 -0.018127 0.000373 0.019042 -In 10.24313 1.45431 7.3151 0.019042 -0.018127 0.000373 -In 10.24313 7.3151 1.45431 0.019042 0.000373 -0.018127 -In 7.3151 1.45431 10.24313 0.000373 -0.018127 0.019042 -In 7.3151 10.24313 1.45431 0.000373 0.019042 -0.018127 -In 10.23947 10.23947 4.39174 0.004747 0.004747 0.002124 -In 10.23947 4.39174 10.23947 0.004747 0.002124 0.004747 -In 4.39174 10.23947 10.23947 0.002124 0.004747 0.004747 -In 7.31916 7.31916 4.39976 0.000225 0.000225 -0.016008 -In 7.31916 4.39976 7.31916 0.000225 -0.016008 0.000225 -In 4.39976 7.31916 7.31916 -0.016008 0.000225 0.000225 -In 1.42676 1.42676 10.23061 0.001688 0.001688 0.027696 -In 1.42676 10.23061 1.42676 0.001688 0.027696 0.001688 -In 10.23061 1.42676 1.42676 0.027696 0.001688 0.001688 -In 1.44445 7.32102 4.407 -0.023899 -0.018139 -0.011506 -In 1.44445 4.407 7.32102 -0.023899 -0.011506 -0.018139 -In 7.32102 1.44445 4.407 -0.018139 -0.023899 -0.011506 -In 4.407 1.44445 7.32102 -0.011506 -0.023899 -0.018139 -In 7.32102 4.407 1.44445 -0.018139 -0.011506 -0.023899 -In 4.407 7.32102 1.44445 -0.011506 -0.018139 -0.023899 -In 10.22939 4.4057 4.4057 0.05663 0.015409 0.015409 -In 4.4057 10.22939 4.4057 0.015409 0.05663 0.015409 -In 4.4057 4.4057 10.22939 0.015409 0.015409 0.05663 -In 1.4599 1.4599 4.3853 -0.016206 -0.016206 -0.010212 -In 1.4599 4.3853 1.4599 -0.016206 -0.010212 -0.016206 -In 4.3853 1.4599 1.4599 -0.010212 -0.016206 -0.016206 -In 4.39086 4.39086 4.39086 -0.008167 -0.008167 -0.008167 -P 11.64066 11.64066 8.78466 0.023238 0.023238 -0.019917 -P 11.64066 8.78466 11.64066 0.023238 -0.019917 0.023238 -P 8.78466 11.64066 11.64066 -0.019917 0.023238 0.023238 -P 11.66107 8.77734 5.89484 0.012921 -0.017478 -0.012268 -P 11.66107 5.89484 8.77734 0.012921 -0.012268 -0.017478 -P 8.77734 11.66107 5.89484 -0.017478 0.012921 -0.012268 -P 8.77734 5.89484 11.66107 -0.017478 -0.012268 0.012921 -P 5.89484 11.66107 8.77734 -0.012268 0.012921 -0.017478 -P 5.89484 8.77734 11.66107 -0.012268 -0.017478 0.012921 -P 8.78886 5.90375 5.90375 -0.011648 -0.012822 -0.012822 -P 5.90375 8.78886 5.90375 -0.012822 -0.011648 -0.012822 -P 5.90375 5.90375 8.78886 -0.012822 -0.012822 -0.011648 -P 2.91952 8.77925 8.77925 0.031551 -0.018678 -0.018678 -P 8.77925 2.91952 8.77925 -0.018678 0.031551 -0.018678 -P 8.77925 8.77925 2.91952 -0.018678 -0.018678 0.031551 -P 2.91762 11.69769 11.69769 0.003794 0.015371 0.015371 -P 11.69769 2.91762 11.69769 0.015371 0.003794 0.015371 -P 11.69769 11.69769 2.91762 0.015371 0.015371 0.003794 -P 2.92642 11.70127 5.8526 0.014887 0.00146 0.013538 -P 11.70127 2.92642 5.8526 0.00146 0.014887 0.013538 -P 2.92642 5.8526 11.70127 0.014887 0.013538 0.00146 -P 11.70127 5.8526 2.92642 0.00146 0.013538 0.014887 -P 5.8526 2.92642 11.70127 0.013538 0.014887 0.00146 -P 5.8526 11.70127 2.92642 0.013538 0.00146 0.014887 -P 2.92278 5.85796 5.85796 0.032795 0.004438 0.004438 -P 5.85796 2.92278 5.85796 0.004438 0.032795 0.004438 -P 5.85796 5.85796 2.92278 0.004438 0.004438 0.032795 -P 2.91868 2.91868 8.78413 -0.007596 -0.007596 -0.038793 -P 2.91868 8.78413 2.91868 -0.007596 -0.038793 -0.007596 -P 8.78413 2.91868 2.91868 -0.038793 -0.007596 -0.007596 -P 2.92474 2.92474 2.92474 0.010698 0.010698 0.010698 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89912507 stress="-16.30257 -0.26609 -0.26609 -0.26609 -16.30257 -0.26609 -0.26609 -0.26609 -16.30257" pbc="T T T" -In 10.05446 10.05446 10.05446 0.039 0.039 0.039 -In 10.11064 7.4618 7.4618 0.031813 -0.03406 -0.03406 -In 7.4618 10.11064 7.4618 -0.03406 0.031813 -0.03406 -In 7.4618 7.4618 10.11064 -0.03406 -0.03406 0.031813 -In 1.45376 10.24338 7.31517 -0.007821 0.007436 -0.000264 -In 1.45376 7.31517 10.24338 -0.007821 -0.000264 0.007436 -In 10.24338 1.45376 7.31517 0.007436 -0.007821 -0.000264 -In 10.24338 7.31517 1.45376 0.007436 -0.000264 -0.007821 -In 7.31517 1.45376 10.24338 -0.000264 -0.007821 0.007436 -In 7.31517 10.24338 1.45376 -0.000264 0.007436 -0.007821 -In 10.23969 10.23969 4.39219 -0.0008 -0.0008 -0.001114 -In 10.23969 4.39219 10.23969 -0.0008 -0.001114 -0.0008 -In 4.39219 10.23969 10.23969 -0.001114 -0.0008 -0.0008 -In 7.31881 7.31881 4.39973 0.000228 0.000228 -0.012676 -In 7.31881 4.39973 7.31881 0.000228 -0.012676 0.000228 -In 4.39973 7.31881 7.31881 -0.012676 0.000228 0.000228 -In 1.42945 1.42945 10.23101 -0.003268 -0.003268 0.024074 -In 1.42945 10.23101 1.42945 -0.003268 0.024074 -0.003268 -In 10.23101 1.42945 1.42945 0.024074 -0.003268 -0.003268 -In 1.44501 7.31944 4.40573 -0.015987 -0.01442 -0.003932 -In 1.44501 4.40573 7.31944 -0.015987 -0.003932 -0.01442 -In 7.31944 1.44501 4.40573 -0.01442 -0.015987 -0.003932 -In 4.40573 1.44501 7.31944 -0.003932 -0.015987 -0.01442 -In 7.31944 4.40573 1.44501 -0.01442 -0.003932 -0.015987 -In 4.40573 7.31944 1.44501 -0.003932 -0.01442 -0.015987 -In 10.23187 4.40557 4.40557 0.037295 0.005973 0.005973 -In 4.40557 10.23187 4.40557 0.005973 0.037295 0.005973 -In 4.40557 4.40557 10.23187 0.005973 0.005973 0.037295 -In 1.45925 1.45925 4.38603 -0.007638 -0.007638 -0.011779 -In 1.45925 4.38603 1.45925 -0.007638 -0.011779 -0.007638 -In 4.38603 1.45925 1.45925 -0.011779 -0.007638 -0.007638 -In 4.39124 4.39124 4.39124 -0.010617 -0.010617 -0.010617 -P 11.64362 11.64362 8.78383 0.015663 0.015663 -0.005435 -P 11.64362 8.78383 11.64362 0.015663 -0.005435 0.015663 -P 8.78383 11.64362 11.64362 -0.005435 0.015663 0.015663 -P 11.66318 8.77625 5.89258 0.006888 -0.00914 -0.004245 -P 11.66318 5.89258 8.77625 0.006888 -0.004245 -0.00914 -P 8.77625 11.66318 5.89258 -0.00914 0.006888 -0.004245 -P 8.77625 5.89258 11.66318 -0.00914 -0.004245 0.006888 -P 5.89258 11.66318 8.77625 -0.004245 0.006888 -0.00914 -P 5.89258 8.77625 11.66318 -0.004245 -0.00914 0.006888 -P 8.7886 5.90083 5.90083 -0.014513 -0.002144 -0.002144 -P 5.90083 8.7886 5.90083 -0.002144 -0.014513 -0.002144 -P 5.90083 5.90083 8.7886 -0.002144 -0.002144 -0.014513 -P 2.92093 8.77821 8.77821 0.016688 -0.007526 -0.007526 -P 8.77821 2.92093 8.77821 -0.007526 0.016688 -0.007526 -P 8.77821 8.77821 2.92093 -0.007526 -0.007526 0.016688 -P 2.91791 11.69775 11.69775 0.003952 0.015203 0.015203 -P 11.69775 2.91791 11.69775 0.015203 0.003952 0.015203 -P 11.69775 11.69775 2.91791 0.015203 0.015203 0.003952 -P 2.92731 11.70088 5.85308 -0.002041 0.005407 0.008451 -P 11.70088 2.92731 5.85308 0.005407 -0.002041 0.008451 -P 2.92731 5.85308 11.70088 -0.002041 0.008451 0.005407 -P 11.70088 5.85308 2.92731 0.005407 0.008451 -0.002041 -P 5.85308 2.92731 11.70088 0.008451 -0.002041 0.005407 -P 5.85308 11.70088 2.92731 0.008451 0.005407 -0.002041 -P 2.92385 5.85813 5.85813 0.022306 8.4e-5 8.4e-5 -P 5.85813 2.92385 5.85813 8.4e-5 0.022306 8.4e-5 -P 5.85813 5.85813 2.92385 8.4e-5 8.4e-5 0.022306 -P 2.91924 2.91924 8.78241 -0.001595 -0.001595 -0.024944 -P 2.91924 8.78241 2.91924 -0.001595 -0.024944 -0.001595 -P 8.78241 2.91924 2.91924 -0.024944 -0.001595 -0.001595 -P 2.92517 2.92517 2.92517 0.005041 0.005041 0.005041 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90205775 stress="-15.92826 -0.27429 -0.27429 -0.27429 -15.92826 -0.27429 -0.27429 -0.27429 -15.92826" pbc="T T T" -In 10.06265 10.06265 10.06265 0.031822 0.031822 0.031822 -In 10.11733 7.45215 7.45215 0.019381 -0.02003 -0.02003 -In 7.45215 10.11733 7.45215 -0.02003 0.019381 -0.02003 -In 7.45215 7.45215 10.11733 -0.02003 -0.02003 0.019381 -In 1.45273 10.24386 7.31529 0.011412 -0.014472 -0.001546 -In 1.45273 7.31529 10.24386 0.011412 -0.001546 -0.014472 -In 10.24386 1.45273 7.31529 -0.014472 0.011412 -0.001546 -In 10.24386 7.31529 1.45273 -0.014472 -0.001546 0.011412 -In 7.31529 1.45273 10.24386 -0.001546 0.011412 -0.014472 -In 7.31529 10.24386 1.45273 -0.001546 -0.014472 0.011412 -In 10.24009 10.24009 4.39304 -0.011326 -0.011326 -0.007095 -In 10.24009 4.39304 10.24009 -0.011326 -0.007095 -0.011326 -In 4.39304 10.24009 10.24009 -0.007095 -0.011326 -0.011326 -In 7.31814 7.31814 4.39966 0.000233 0.000233 -0.00619 -In 7.31814 4.39966 7.31814 0.000233 -0.00619 0.000233 -In 4.39966 7.31814 7.31814 -0.00619 0.000233 0.000233 -In 1.43452 1.43452 10.23178 -0.012812 -0.012812 0.0175 -In 1.43452 10.23178 1.43452 -0.012812 0.0175 -0.012812 -In 10.23178 1.43452 1.43452 0.0175 -0.012812 -0.012812 -In 1.44607 7.31646 4.40333 -0.000949 -0.007243 0.010529 -In 1.44607 4.40333 7.31646 -0.000949 0.010529 -0.007243 -In 7.31646 1.44607 4.40333 -0.007243 -0.000949 0.010529 -In 4.40333 1.44607 7.31646 0.010529 -0.000949 -0.007243 -In 7.31646 4.40333 1.44607 -0.007243 0.010529 -0.000949 -In 4.40333 7.31646 1.44607 0.010529 -0.007243 -0.000949 -In 10.23654 4.40532 4.40532 0.000734 -0.011738 -0.011738 -In 4.40532 10.23654 4.40532 -0.011738 0.000734 -0.011738 -In 4.40532 4.40532 10.23654 -0.011738 -0.011738 0.000734 -In 1.45803 1.45803 4.3874 0.008436 0.008436 -0.01463 -In 1.45803 4.3874 1.45803 0.008436 -0.01463 0.008436 -In 4.3874 1.45803 1.45803 -0.01463 0.008436 0.008436 -In 4.39197 4.39197 4.39197 -0.01528 -0.01528 -0.01528 -P 11.64921 11.64921 8.78228 0.001531 0.001531 0.021903 -P 11.64921 8.78228 11.64921 0.001531 0.021903 0.001531 -P 8.78228 11.64921 11.64921 0.021903 0.001531 0.001531 -P 11.66715 8.7742 5.88832 -0.004559 0.006666 0.010958 -P 11.66715 5.88832 8.7742 -0.004559 0.010958 0.006666 -P 8.7742 11.66715 5.88832 0.006666 -0.004559 0.010958 -P 8.7742 5.88832 11.66715 0.006666 0.010958 -0.004559 -P 5.88832 11.66715 8.7742 0.010958 -0.004559 0.006666 -P 5.88832 8.7742 11.66715 0.010958 0.006666 -0.004559 -P 8.78809 5.89531 5.89531 -0.020057 0.018017 0.018017 -P 5.89531 8.78809 5.89531 0.018017 -0.020057 0.018017 -P 5.89531 5.89531 8.78809 0.018017 0.018017 -0.020057 -P 2.92357 8.77626 8.77626 -0.011414 0.013653 0.013653 -P 8.77626 2.92357 8.77626 0.013653 -0.011414 0.013653 -P 8.77626 8.77626 2.92357 0.013653 0.013653 -0.011414 -P 2.91845 11.69787 11.69787 0.00414 0.014872 0.014872 -P 11.69787 2.91845 11.69787 0.014872 0.00414 0.014872 -P 11.69787 11.69787 2.91845 0.014872 0.014872 0.00414 -P 2.92898 11.70014 5.854 -0.034191 0.012739 -0.00109 -P 11.70014 2.92898 5.854 0.012739 -0.034191 -0.00109 -P 2.92898 5.854 11.70014 -0.034191 -0.00109 0.012739 -P 11.70014 5.854 2.92898 0.012739 -0.00109 -0.034191 -P 5.854 2.92898 11.70014 -0.00109 -0.034191 0.012739 -P 5.854 11.70014 2.92898 -0.00109 0.012739 -0.034191 -P 2.92587 5.85844 5.85844 0.002395 -0.008217 -0.008217 -P 5.85844 2.92587 5.85844 -0.008217 0.002395 -0.008217 -P 5.85844 5.85844 2.92587 -0.008217 -0.008217 0.002395 -P 2.92029 2.92029 8.77916 0.009709 0.009709 0.001208 -P 2.92029 8.77916 2.92029 0.009709 0.001208 0.009709 -P 8.77916 2.92029 2.92029 0.001208 0.009709 0.009709 -P 2.92599 2.92599 2.92599 -0.005581 -0.005581 -0.005581 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90386596 stress="-15.73 -0.17503 -0.17503 -0.17503 -15.73 -0.17503 -0.17503 -0.17503 -15.73" pbc="T T T" -In 10.06816 10.06816 10.06816 0.018888 0.018888 0.018888 -In 10.12123 7.44724 7.44724 0.006043 -0.004493 -0.004493 -In 7.44724 10.12123 7.44724 -0.004493 0.006043 -0.004493 -In 7.44724 7.44724 10.12123 -0.004493 -0.004493 0.006043 -In 1.45343 10.2427 7.31519 -0.002269 -0.001164 0.006797 -In 1.45343 7.31519 10.2427 -0.002269 0.006797 -0.001164 -In 10.2427 1.45343 7.31519 -0.001164 -0.002269 0.006797 -In 10.2427 7.31519 1.45343 -0.001164 0.006797 -0.002269 -In 7.31519 1.45343 10.2427 0.006797 -0.002269 -0.001164 -In 7.31519 10.2427 1.45343 0.006797 -0.001164 -0.002269 -In 10.23919 10.23919 4.39267 0.003748 0.003748 -0.003877 -In 10.23919 4.39267 10.23919 0.003748 -0.003877 0.003748 -In 4.39267 10.23919 10.23919 -0.003877 0.003748 0.003748 -In 7.31794 7.31794 4.39908 0.002413 0.002413 -0.008134 -In 7.31794 4.39908 7.31794 0.002413 -0.008134 0.002413 -In 4.39908 7.31794 7.31794 -0.008134 0.002413 0.002413 -In 1.435 1.435 10.2336 -0.000644 -0.000644 0.003063 -In 1.435 10.2336 1.435 -0.000644 0.003063 -0.000644 -In 10.2336 1.435 1.435 0.003063 -0.000644 -0.000644 -In 1.44632 7.31485 4.40352 -8.5e-5 0.002572 0.003592 -In 1.44632 4.40352 7.31485 -8.5e-5 0.003592 0.002572 -In 7.31485 1.44632 4.40352 0.002572 -8.5e-5 0.003592 -In 4.40352 1.44632 7.31485 0.003592 -8.5e-5 0.002572 -In 7.31485 4.40352 1.44632 0.002572 0.003592 -8.5e-5 -In 4.40352 7.31485 1.44632 0.003592 0.002572 -8.5e-5 -In 10.23811 4.40418 4.40418 -0.004544 -0.001262 -0.001262 -In 4.40418 10.23811 4.40418 -0.001262 -0.004544 -0.001262 -In 4.40418 4.40418 10.23811 -0.001262 -0.001262 -0.004544 -In 1.4584 1.4584 4.38652 0.006979 0.006979 -0.009765 -In 1.4584 4.38652 1.4584 0.006979 -0.009765 0.006979 -In 4.38652 1.4584 1.4584 -0.009765 0.006979 0.006979 -In 4.39082 4.39082 4.39082 -0.009609 -0.009609 -0.009609 -P 11.65115 11.65115 8.78376 0.000299 0.000299 0.002115 -P 11.65115 8.78376 11.65115 0.000299 0.002115 0.000299 -P 8.78376 11.65115 11.65115 0.002115 0.000299 0.000299 -P 11.66802 8.77414 5.88793 -0.003826 0.004767 0.002067 -P 11.66802 5.88793 8.77414 -0.003826 0.002067 0.004767 -P 8.77414 11.66802 5.88793 0.004767 -0.003826 0.002067 -P 8.77414 5.88793 11.66802 0.004767 0.002067 -0.003826 -P 5.88793 11.66802 8.77414 0.002067 -0.003826 0.004767 -P 5.88793 8.77414 11.66802 0.002067 0.004767 -0.003826 -P 8.78612 5.89516 5.89516 0.000532 0.000497 0.000497 -P 5.89516 8.78612 5.89516 0.000497 0.000532 0.000497 -P 5.89516 5.89516 8.78612 0.000497 0.000497 0.000532 -P 2.92339 8.77686 8.77686 -0.006197 0.003008 0.003008 -P 8.77686 2.92339 8.77686 0.003008 -0.006197 0.003008 -P 8.77686 8.77686 2.92339 0.003008 0.003008 -0.006197 -P 2.919 11.69925 11.69925 0.008518 0.000254 0.000254 -P 11.69925 2.919 11.69925 0.000254 0.008518 0.000254 -P 11.69925 11.69925 2.919 0.000254 0.000254 0.008518 -P 2.92644 11.70105 5.85419 -0.012163 0.005466 -0.005076 -P 11.70105 2.92644 5.85419 0.005466 -0.012163 -0.005076 -P 2.92644 5.85419 11.70105 -0.012163 -0.005076 0.005466 -P 11.70105 5.85419 2.92644 0.005466 -0.005076 -0.012163 -P 5.85419 2.92644 11.70105 -0.005076 -0.012163 0.005466 -P 5.85419 11.70105 2.92644 -0.005076 0.005466 -0.012163 -P 2.92674 5.8578 5.8578 -0.002379 -0.006952 -0.006952 -P 5.8578 2.92674 5.8578 -0.006952 -0.002379 -0.006952 -P 5.8578 5.8578 2.92674 -0.006952 -0.006952 -0.002379 -P 2.92151 2.92151 8.77822 -0.0027 -0.0027 0.006837 -P 2.92151 8.77822 2.92151 -0.0027 0.006837 -0.0027 -P 8.77822 2.92151 2.92151 0.006837 -0.0027 -0.0027 -P 2.92575 2.92575 2.92575 -0.005137 -0.005137 -0.005137 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90398295 stress="-15.66526 -0.1402 -0.1402 -0.1402 -15.66526 -0.1402 -0.1402 -0.1402 -15.66526" pbc="T T T" -In 10.07003 10.07003 10.07003 0.014634 0.014634 0.014634 -In 10.12256 7.44557 7.44557 0.001692 0.000497 0.000497 -In 7.44557 10.12256 7.44557 0.000497 0.001692 0.000497 -In 7.44557 7.44557 10.12256 0.000497 0.000497 0.001692 -In 1.45367 10.24231 7.31516 -0.006809 0.003269 0.009627 -In 1.45367 7.31516 10.24231 -0.006809 0.009627 0.003269 -In 10.24231 1.45367 7.31516 0.003269 -0.006809 0.009627 -In 10.24231 7.31516 1.45367 0.003269 0.009627 -0.006809 -In 7.31516 1.45367 10.24231 0.009627 -0.006809 0.003269 -In 7.31516 10.24231 1.45367 0.009627 0.003269 -0.006809 -In 10.23889 10.23889 4.39255 0.008817 0.008817 -0.002785 -In 10.23889 4.39255 10.23889 0.008817 -0.002785 0.008817 -In 4.39255 10.23889 10.23889 -0.002785 0.008817 0.008817 -In 7.31788 7.31788 4.39888 0.00313 0.00313 -0.008854 -In 7.31788 4.39888 7.31788 0.00313 -0.008854 0.00313 -In 4.39888 7.31788 7.31788 -0.008854 0.00313 0.00313 -In 1.43516 1.43516 10.23423 0.003567 0.003567 -0.001671 -In 1.43516 10.23423 1.43516 0.003567 -0.001671 0.003567 -In 10.23423 1.43516 1.43516 -0.001671 0.003567 0.003567 -In 1.44641 7.3143 4.40358 0.000276 0.005763 0.001239 -In 1.44641 4.40358 7.3143 0.000276 0.001239 0.005763 -In 7.3143 1.44641 4.40358 0.005763 0.000276 0.001239 -In 4.40358 1.44641 7.3143 0.001239 0.000276 0.005763 -In 7.3143 4.40358 1.44641 0.005763 0.001239 0.000276 -In 4.40358 7.3143 1.44641 0.001239 0.005763 0.000276 -In 10.23864 4.40379 4.40379 -0.006166 0.002174 0.002174 -In 4.40379 10.23864 4.40379 0.002174 -0.006166 0.002174 -In 4.40379 4.40379 10.23864 0.002174 0.002174 -0.006166 -In 1.45852 1.45852 4.38622 0.006584 0.006584 -0.008258 -In 1.45852 4.38622 1.45852 0.006584 -0.008258 0.006584 -In 4.38622 1.45852 1.45852 -0.008258 0.006584 0.006584 -In 4.39043 4.39043 4.39043 -0.007773 -0.007773 -0.007773 -P 11.65181 11.65181 8.78426 -8.6e-5 -8.6e-5 -0.004694 -P 11.65181 8.78426 11.65181 -8.6e-5 -0.004694 -8.6e-5 -P 8.78426 11.65181 11.65181 -0.004694 -8.6e-5 -8.6e-5 -P 11.66831 8.77412 5.8878 -0.003556 0.00419 -0.000968 -P 11.66831 5.8878 8.77412 -0.003556 -0.000968 0.00419 -P 8.77412 11.66831 5.8878 0.00419 -0.003556 -0.000968 -P 8.77412 5.8878 11.66831 0.00419 -0.000968 -0.003556 -P 5.8878 11.66831 8.77412 -0.000968 -0.003556 0.00419 -P 5.8878 8.77412 11.66831 -0.000968 0.00419 -0.003556 -P 8.78545 5.89511 5.89511 0.00752 -0.005454 -0.005454 -P 5.89511 8.78545 5.89511 -0.005454 0.00752 -0.005454 -P 5.89511 5.89511 8.78545 -0.005454 -0.005454 0.00752 -P 2.92333 8.77707 8.77707 -0.00441 -0.000601 -0.000601 -P 8.77707 2.92333 8.77707 -0.000601 -0.00441 -0.000601 -P 8.77707 8.77707 2.92333 -0.000601 -0.000601 -0.00441 -P 2.91918 11.69972 11.69972 0.010026 -0.004767 -0.004767 -P 11.69972 2.91918 11.69972 -0.004767 0.010026 -0.004767 -P 11.69972 11.69972 2.91918 -0.004767 -0.004767 0.010026 -P 2.92557 11.70136 5.85426 -0.004643 0.003002 -0.006386 -P 11.70136 2.92557 5.85426 0.003002 -0.004643 -0.006386 -P 2.92557 5.85426 11.70136 -0.004643 -0.006386 0.003002 -P 11.70136 5.85426 2.92557 0.003002 -0.006386 -0.004643 -P 5.85426 2.92557 11.70136 -0.006386 -0.004643 0.003002 -P 5.85426 11.70136 2.92557 -0.006386 0.003002 -0.004643 -P 2.92703 5.85758 5.85758 -0.003978 -0.006496 -0.006496 -P 5.85758 2.92703 5.85758 -0.006496 -0.003978 -0.006496 -P 5.85758 5.85758 2.92703 -0.006496 -0.006496 -0.003978 -P 2.92192 2.92192 8.7779 -0.006894 -0.006894 0.008739 -P 2.92192 8.7779 2.92192 -0.006894 0.008739 -0.006894 -P 8.7779 2.92192 2.92192 0.008739 -0.006894 -0.006894 -P 2.92567 2.92567 2.92567 -0.004971 -0.004971 -0.004971 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.73601434 stress="-19.84713 0.45483 -0.97796 0.45483 -19.84713 -0.97796 -0.97796 -0.97796 -14.48" pbc="T T T" -In 9.96775 9.96775 10.23021 0.061787 0.061787 0.010717 -In 9.96775 7.59353 7.33107 0.055183 -0.042457 -0.016394 -In 7.59353 9.96775 7.33107 -0.042457 0.055183 -0.016394 -In 7.59353 7.59353 10.23021 -0.028346 -0.028346 0.020668 -In 1.41809 10.24761 7.3374 0.051584 -0.013652 0.022481 -In 1.41809 7.31367 10.22387 0.05522 0.037864 -0.025314 -In 10.24761 1.41809 7.3374 -0.013652 0.051584 0.022481 -In 10.26863 7.29264 1.49974 -0.052365 0.066831 -0.006787 -In 7.31367 1.41809 10.22387 0.037864 0.05522 -0.025314 -In 7.29264 10.26863 1.49974 0.066831 -0.052365 -0.006787 -In 10.26863 10.26863 4.35402 -0.211372 -0.211372 0.169504 -In 10.24761 4.43567 10.22387 -0.027714 -0.232224 -0.022303 -In 4.43567 10.24761 10.22387 -0.232224 -0.027714 -0.022303 -In 7.29264 7.29264 4.35402 0.225442 0.225442 0.163578 -In 7.31367 4.43567 7.3374 0.042494 -0.234742 0.019348 -In 4.43567 7.31367 7.3374 -0.234742 0.042494 0.019348 -In 1.37796 1.37796 10.23703 0.085813 0.085813 -0.030061 -In 1.4399 10.24657 1.4471 0.064106 -0.020797 -0.021413 -In 10.24657 1.4399 1.4471 -0.020797 0.064106 -0.021413 -In 1.4399 7.3147 4.40666 0.154111 0.133632 0.034109 -In 1.37796 4.4758 7.32425 0.197007 -0.352901 0.159263 -In 7.3147 1.4399 4.40666 0.133632 0.154111 0.034109 -In 4.4758 1.37796 7.32425 -0.352901 0.197007 0.159263 -In 7.3147 4.41386 1.4471 -0.005578 -0.210644 -0.07013 -In 4.41386 7.3147 1.4471 -0.210644 -0.005578 -0.07013 -In 10.24657 4.41386 4.40666 -0.066758 -0.322862 0.089585 -In 4.41386 10.24657 4.40666 -0.322862 -0.066758 0.089585 -In 4.4758 4.4758 10.23703 -0.369511 -0.369511 -0.149971 -In 1.46517 1.46517 4.39539 0.050681 0.050681 0.00977 -In 1.46517 4.38859 1.45836 -0.004473 -0.118334 -0.091941 -In 4.38859 1.46517 1.45836 -0.118334 -0.004473 -0.091941 -In 4.38859 4.38859 4.39539 -0.071789 -0.071789 0.089467 -P 11.55235 11.55235 8.84447 0.001419 0.001419 0.006126 -P 11.67319 8.76069 11.70486 -0.012222 -0.019486 0.0171 -P 8.76069 11.67319 11.70486 -0.019486 -0.012222 0.0171 -P 11.67319 8.80058 5.85642 -0.006938 -0.004173 -0.014112 -P 11.55235 6.00892 8.71681 0.015847 -0.046636 0.006067 -P 8.80058 11.67319 5.85642 -0.004173 -0.006938 -0.014112 -P 8.80058 5.88809 11.70486 -0.005001 -0.024593 0.013982 -P 6.00892 11.55235 8.71681 -0.046636 0.015847 0.006067 -P 5.88809 8.80058 11.70486 -0.024593 -0.005001 0.013982 -P 8.76069 5.88809 5.85642 -0.007094 -0.020676 -0.009236 -P 5.88809 8.76069 5.85642 -0.020676 -0.007094 -0.009236 -P 6.00892 6.00892 8.84447 -0.061075 -0.061075 -0.005298 -P 2.90522 8.78064 8.78064 0.217215 -0.008027 0.000119 -P 8.78064 2.90522 8.78064 -0.008027 0.217215 0.000119 -P 8.78064 8.78064 2.92704 -0.006364 -0.006364 0.009139 -P 2.91403 11.69704 11.6977 0.188098 -0.051677 -0.063701 -P 11.69704 2.91403 11.6977 -0.051677 0.188098 -0.063701 -P 11.70432 11.70432 2.93027 0.218706 0.218706 -0.231897 -P 2.90384 11.70117 5.8747 0.161811 -0.104664 -0.024129 -P 11.70117 2.90384 5.8747 -0.104664 0.161811 -0.024129 -P 2.90384 5.8601 11.68657 0.161215 0.064732 0.011631 -P 0.0189 5.83486 2.95529 -0.024342 -0.000748 -0.114028 -P 5.8601 2.90384 11.68657 0.064732 0.161215 0.011631 -P 5.83486 0.0189 2.95529 -0.000748 -0.024342 -0.114028 -P 2.91403 5.86423 5.86357 0.217133 0.011997 0.107073 -P 5.86423 2.91403 5.86357 0.011997 0.217133 0.107073 -P 5.85695 5.85695 2.93027 -0.237053 -0.237053 -0.232838 -P 2.87848 2.87848 8.79757 0.383038 0.383038 -0.171072 -P 2.91448 8.77987 2.91282 0.113084 -0.009218 0.129149 -P 8.77987 2.91448 2.91282 -0.009218 0.113084 0.129149 -P 2.92751 2.92751 2.91767 0.000454 0.000454 0.081327 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90101542 stress="-18.2852 -0.01983 0.01441 -0.01983 -18.2852 0.01441 0.01441 0.01441 -14.27493" pbc="T T T" -In 10.00903 10.00903 10.23484 0.014475 0.014475 -0.004504 -In 10.01382 7.54241 7.32866 0.006656 -0.007575 0.000574 -In 7.54241 10.01382 7.32866 -0.007575 0.006656 0.000574 -In 7.54295 7.54295 10.23424 -0.001898 -0.001898 -0.002382 -In 1.42775 10.2438 7.34723 0.001098 0.00299 -0.003768 -In 1.42878 7.31249 10.2145 -0.002169 0.005629 0.008835 -In 10.2438 1.42775 7.34723 0.00299 0.001098 -0.003768 -In 10.262 7.29377 1.49852 0.0064 -0.000698 -0.004249 -In 7.31249 1.42878 10.2145 0.005629 -0.002169 0.008835 -In 7.29377 10.262 1.49852 -0.000698 0.0064 -0.004249 -In 10.26223 10.26223 4.35812 0.003395 0.003395 9.6e-5 -In 10.24392 4.4199 10.21515 -0.001378 0.000724 0.007491 -In 4.4199 10.24392 10.21515 0.000724 -0.001378 0.007491 -In 7.29493 7.29493 4.35717 -0.001181 -0.001181 0.004659 -In 7.31203 4.42153 7.34827 0.004532 -0.00371 -0.008739 -In 4.42153 7.31203 7.34827 -0.00371 0.004532 -0.008739 -In 1.4177 1.4177 10.22377 0.010555 0.010555 0.00649 -In 1.46719 10.24712 1.43666 -0.004192 -0.002596 0.004159 -In 10.24712 1.46719 1.43666 -0.002596 -0.004192 0.004159 -In 1.46822 7.30751 4.42009 -0.004659 0.006044 -0.00763 -In 1.41949 4.42927 7.33969 0.004535 -0.009667 -0.010901 -In 7.30751 1.46822 4.42009 0.006044 -0.004659 -0.00763 -In 4.42927 1.41949 7.33969 -0.009667 0.004535 -0.010901 -In 7.30727 4.38298 1.43478 0.012589 -0.000252 0.005675 -In 4.38298 7.30727 1.43478 -0.000252 0.012589 0.005675 -In 10.24791 4.38221 4.41871 -0.003466 0.002537 -0.001604 -In 4.38221 10.24791 4.41871 0.002537 -0.003466 -0.001604 -In 4.42797 4.42797 10.22184 -0.003957 -0.003957 0.008796 -In 1.46994 1.46994 4.40594 -0.010284 -0.010284 -0.009163 -In 1.46943 4.3813 1.44712 -0.010908 0.004893 0.013519 -In 4.3813 1.46943 1.44712 0.004893 -0.010908 0.013519 -In 4.3823 4.3823 4.40704 0.003463 0.003463 -0.009579 -P 11.58468 11.58468 8.84764 0.007575 0.007575 -0.015005 -P 11.68476 8.75593 11.70679 -0.004262 0.002973 0.001922 -P 8.75593 11.68476 11.70679 0.002973 -0.004262 0.001922 -P 11.68481 8.79871 5.85597 -0.003421 0.001606 -0.00245 -P 11.58637 5.97037 8.71659 0.012037 -0.018148 0.009886 -P 8.79871 11.68481 5.85597 0.001606 -0.003421 -0.00245 -P 8.79943 5.87249 11.70606 0.003382 -0.003799 0.004737 -P 5.97037 11.58637 8.71659 -0.018148 0.012037 0.009886 -P 5.87249 8.79943 11.70606 -0.003799 0.003382 0.004737 -P 8.75625 5.87181 5.85625 0.005133 0.00253 -0.004385 -P 5.87181 8.75625 5.85625 0.00253 0.005133 -0.004385 -P 5.97115 5.97115 8.84709 -0.021773 -0.021773 -0.007243 -P 2.9247 8.77792 8.78067 -0.000945 0.003755 0.000795 -P 8.77792 2.9247 8.78067 0.003755 -0.000945 0.000795 -P 8.77855 8.77855 2.92768 0.000828 0.000828 0.000179 -P 2.93734 11.70263 11.67512 -0.000754 -0.010138 0.010965 -P 11.70263 2.93734 11.67512 -0.010138 -0.000754 0.010965 -P 0.01999 0.01999 2.90278 -0.006975 -0.006975 -0.007321 -P 2.91148 11.70257 5.88768 0.000675 -0.008162 -0.009837 -P 11.70257 2.91148 5.88768 -0.008162 0.000675 -0.009837 -P 2.91166 5.85437 11.67354 0.00448 0.003047 0.008303 -P 0.02065 5.82894 2.9528 -0.009266 0.008208 0.008242 -P 5.85437 2.91166 11.67354 0.003047 0.00448 0.008303 -P 5.82894 0.02065 2.9528 0.008208 -0.009266 0.008242 -P 2.93851 5.85353 5.88918 -0.002576 0.00743 -0.011093 -P 5.85353 2.93851 5.88918 0.00743 -0.002576 -0.011093 -P 5.83017 5.83017 2.90203 0.006686 0.006686 -0.005617 -P 2.92286 2.92286 8.7808 0.000893 0.000893 0.005638 -P 2.92548 8.77686 2.92766 -0.00103 0.001313 -0.002974 -P 8.77686 2.92548 2.92766 0.001313 -0.00103 -0.002974 -P 2.92646 2.92646 2.92702 -0.003224 -0.003224 1.2e-5 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90127121 stress="-18.19404 -0.01504 -0.01964 -0.01504 -18.19404 -0.01964 -0.01964 -0.01964 -14.21727" pbc="T T T" -In 10.01218 10.01218 10.23445 0.007189 0.007189 -0.003562 -In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 -In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 -In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 -In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 -In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 -In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 -In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 -In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 -In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 -In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 -In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 -In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 -In 7.29506 7.29506 4.35636 -0.004494 -0.004494 0.011031 -In 7.31241 4.42168 7.34811 0.001676 -0.00806 -0.010925 -In 4.42168 7.31241 7.34811 -0.00806 0.001676 -0.010925 -In 1.4179 1.4179 10.2251 0.014902 0.014902 -3.9e-5 -In 1.46788 10.24646 1.43669 -0.008695 0.004963 0.002332 -In 10.24646 1.46788 1.43669 0.004963 -0.008695 0.002332 -In 1.46851 7.30806 4.42029 -0.008543 0.003507 -0.011142 -In 1.41991 4.42908 7.33818 0.004326 -0.014289 -0.004132 -In 7.30806 1.46851 4.42029 0.003507 -0.008543 -0.011142 -In 4.42908 1.41991 7.33818 -0.014289 0.004326 -0.004132 -In 7.30828 4.38253 1.43558 0.00271 -0.001212 -0.002368 -In 4.38253 7.30828 1.43558 -0.001212 0.00271 -0.002368 -In 10.24697 4.38246 4.4184 0.005673 -0.004384 0.002729 -In 4.38246 10.24697 4.4184 -0.004384 0.005673 0.002729 -In 4.42733 4.42733 10.22333 3.0e-6 3.0e-6 0.005904 -In 1.46964 1.46964 4.40568 -0.009351 -0.009351 -0.018293 -In 1.46963 4.38067 1.44804 -0.017754 0.012622 0.013248 -In 4.38067 1.46963 1.44804 0.012622 -0.017754 0.013248 -In 4.38202 4.38202 4.40612 0.006018 0.006018 -0.011394 -P 11.58578 11.58578 8.84713 0.009823 0.009823 -0.010342 -P 11.68483 8.75613 11.70703 -0.004394 0.003717 0.000579 -P 8.75613 11.68483 11.70703 0.003717 -0.004394 0.000579 -P 11.68437 8.79903 5.85583 0.001967 -0.000198 -0.003669 -P 11.58702 5.96926 8.71743 0.018379 -0.017576 0.000649 -P 8.79903 11.68437 5.85583 -0.000198 0.001967 -0.003669 -P 8.79939 5.87192 11.70643 0.005544 0.002545 0.003532 -P 5.96926 11.58702 8.71743 -0.017576 0.018379 0.000649 -P 5.87192 8.79939 11.70643 0.002545 0.005544 0.003532 -P 8.75672 5.87156 5.85601 -0.000568 0.00752 -0.004356 -P 5.87156 8.75672 5.85601 0.00752 -0.000568 -0.004356 -P 5.97053 5.97053 8.84639 -0.028058 -0.028058 -0.002978 -P 2.92449 8.77802 8.78089 -2.0e-5 0.004775 -0.002308 -P 8.77802 2.92449 8.78089 0.004775 -2.0e-5 -0.002308 -P 8.77863 8.77863 2.92754 0.001767 0.001767 0.005903 -P 2.9378 11.70327 11.67592 -0.002823 -0.018786 0.006691 -P 11.70327 2.9378 11.67592 -0.018786 -0.002823 0.006691 -P 0.01953 0.01953 2.90251 -0.003599 -0.003599 -0.012046 -P 2.91018 11.70277 5.88689 0.012351 -0.016284 -0.006879 -P 11.70277 2.91018 5.88689 -0.016284 0.012351 -0.006879 -P 2.9107 5.85362 11.6748 0.009453 0.015714 0.002699 -P 0.02025 5.82868 2.95342 -0.006405 0.014408 0.004457 -P 5.85362 2.9107 11.6748 0.015714 0.009453 0.002699 -P 5.82868 0.02025 2.95342 0.014408 -0.006405 0.004457 -P 2.93888 5.85329 5.888 -0.001599 0.012692 -0.00471 -P 5.85329 2.93888 5.888 0.012692 -0.001599 -0.00471 -P 5.82998 5.82998 2.90129 0.009198 0.009198 -0.001399 -P 2.92337 2.92337 8.78125 -0.004245 -0.004245 -4.3e-5 -P 2.92547 8.77719 2.9274 -0.003123 -0.001224 0.003206 -P 8.77719 2.92547 2.9274 -0.001224 -0.003123 0.003206 -P 2.92651 2.92651 2.9261 -0.007892 -0.007892 0.014291 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90242226 stress="-18.05912 -0.01673 -0.01897 -0.01673 -18.05912 -0.01897 -0.01897 -0.01897 -14.13388" pbc="T T T" -In 10.01649 10.01649 10.23363 0.001864 0.001864 -0.007642 -In 10.02013 7.53654 7.32839 0.000332 -0.00379 0.013031 -In 7.53654 10.02013 7.32839 -0.00379 0.000332 0.013031 -In 7.53813 7.53813 10.23348 -0.002642 -0.002642 -0.005562 -In 1.42724 10.24407 7.3467 0.009475 -0.003671 -0.007015 -In 1.42837 7.31335 10.21593 0.00727 -0.002098 0.005995 -In 10.24407 1.42724 7.3467 -0.003671 0.009475 -0.007015 -In 10.26241 7.29468 1.49862 -0.001613 -0.003596 -0.004555 -In 7.31335 1.42837 10.21593 -0.002098 0.00727 0.005995 -In 7.29468 10.26241 1.49862 -0.003596 -0.001613 -0.004555 -In 10.26269 10.26269 4.35743 -0.003075 -0.003075 0.001936 -In 10.24415 4.41984 10.21639 -0.004121 -0.006918 0.005915 -In 4.41984 10.24415 10.21639 -0.006918 -0.004121 0.005915 -In 7.29472 7.29472 4.35664 0.001462 0.001462 0.005386 -In 7.31303 4.42097 7.34675 0.00126 -0.006342 -0.004075 -In 4.42097 7.31303 7.34675 -0.006342 0.00126 -0.004075 -In 1.41974 1.41974 10.22659 0.008228 0.008228 0.002348 -In 1.46771 10.24624 1.43699 -0.008078 0.000122 0.000902 -In 10.24624 1.46771 1.43699 0.000122 -0.008078 0.000902 -In 1.46792 7.30906 4.41931 -0.005906 0.002945 -0.003276 -In 1.42086 4.4273 7.33602 0.007385 -0.008709 -0.002182 -In 7.30906 1.46792 4.41931 0.002945 -0.005906 -0.003276 -In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 -In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 -In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 -In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 -In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 -In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 -In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 -In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 -In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 -In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 -P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 -P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 -P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 -P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 -P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 -P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 -P 8.79994 5.87156 11.70724 -0.000197 0.007096 -0.001755 -P 5.9661 11.58973 8.71844 -0.008751 0.014138 -0.001115 -P 5.87156 8.79994 11.70724 0.007096 -0.000197 -0.001755 -P 8.75719 5.87209 5.85525 -0.003313 0.002321 0.001889 -P 5.87209 8.75719 5.85525 0.002321 -0.003313 0.001889 -P 5.96679 5.96679 8.84527 -0.011702 -0.011702 -0.002478 -P 2.92425 8.77866 8.78088 9.0e-6 0.000245 0.000646 -P 8.77866 2.92425 8.78088 0.000245 9.0e-6 0.000646 -P 8.7789 8.7789 2.92804 -0.001685 -0.001685 -0.002009 -P 2.93801 11.70194 11.67755 -0.004553 -0.004213 0.003727 -P 11.70194 2.93801 11.67755 -0.004213 -0.004553 0.003727 -P 0.01862 0.01862 2.90091 -0.002228 -0.002228 -0.006022 -P 2.91005 11.70123 5.88525 0.005266 -0.000725 -0.005569 -P 11.70123 2.91005 5.88525 -0.000725 0.005266 -0.005569 -P 2.91064 5.85449 11.67652 0.003358 0.005998 0.004885 -P 0.01912 5.82995 2.95459 -0.00489 0.008238 0.001661 -P 5.85449 2.91064 11.67652 0.005998 0.003358 0.004885 -P 5.82995 0.01912 2.95459 0.008238 -0.00489 0.001661 -P 2.93912 5.85441 5.88616 -0.006018 0.002265 -0.004335 -P 5.85441 2.93912 5.88616 0.002265 -0.006018 -0.004335 -P 5.83076 5.83076 2.90032 0.00661 0.00661 -0.002646 -P 2.92348 2.92348 8.78176 -0.002272 -0.002272 -0.005143 -P 2.92513 8.77742 2.92746 -0.00364 0.002423 0.003977 -P 8.77742 2.92513 2.92746 0.002423 -0.00364 0.003977 -P 2.92571 2.92571 2.92662 -0.004632 -0.004632 0.007807 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90277884 stress="-17.94572 -0.01807 -0.01912 -0.01807 -17.94572 -0.01912 -0.01912 -0.01912 -14.06441" pbc="T T T" -In 10.0201 10.0201 10.23294 -0.002482 -0.002482 -0.011143 -In 10.02285 7.53374 7.32851 0.00192 -0.002979 0.019298 -In 7.53374 10.02285 7.32851 -0.002979 0.00192 0.019298 -In 7.53611 7.53611 10.23316 -0.007084 -0.007084 -0.01067 -In 1.42734 10.2443 7.34618 0.011251 -0.008752 -0.007314 -In 1.42834 7.31371 10.21727 0.010554 -0.00342 -0.002479 -In 10.2443 1.42734 7.34618 -0.008752 0.011251 -0.007314 -In 10.26302 7.29458 1.49825 -0.011107 0.003105 -0.000444 -In 7.31371 1.42834 10.21727 -0.00342 0.010554 -0.002479 -In 7.29458 10.26302 1.49825 0.003105 -0.011107 -0.000444 -In 10.26297 10.26297 4.35716 -0.007117 -0.007117 0.002598 -In 10.24412 4.41956 10.2176 -0.005121 -0.007744 -0.001909 -In 4.41956 10.24412 10.2176 -0.007744 -0.005121 -0.001909 -In 7.29443 7.29443 4.35688 0.006356 0.006356 0.00085 -In 7.31354 4.42038 7.34562 0.000844 -0.004923 0.001596 -In 4.42038 7.31354 7.34562 -0.004923 0.000844 0.001596 -In 1.42128 1.42128 10.22783 0.002705 0.002705 0.004235 -In 1.46756 10.24607 1.43724 -0.007741 -0.003817 -0.000231 -In 10.24607 1.46756 1.43724 -0.003817 -0.007741 -0.000231 -In 1.46742 7.3099 4.41849 -0.003795 0.002372 0.003194 -In 1.42165 4.42582 7.33422 0.009953 -0.004154 -0.000622 -In 7.3099 1.46742 4.41849 0.002372 -0.003795 0.003194 -In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 -In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 -In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 -In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 -In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 -In 4.42603 4.42603 10.22757 -0.005119 -0.005119 0.003834 -In 1.46716 1.46716 4.40148 -0.007829 -0.007829 0.008232 -In 1.4665 4.38188 1.45257 -0.003972 0.013038 -0.00491 -In 4.38188 1.4665 1.45257 0.013038 -0.003972 -0.00491 -In 4.38264 4.38264 4.40195 0.008566 0.008566 0.005194 -P 11.59001 11.59001 8.84402 0.015318 0.015318 0.00871 -P 11.68409 8.75727 0.00013 0.000985 0.004018 -0.004817 -P 8.75727 11.68409 0.00013 0.004018 0.000985 -0.004817 -P 11.68384 8.79966 5.85482 0.007372 -0.002074 0.005408 -P 11.59201 5.96346 8.71929 0.01065 -0.001435 -0.002547 -P 8.79966 11.68384 5.85482 -0.002074 0.007372 0.005408 -P 8.80041 5.87126 0.00039 -0.004979 0.010916 -0.006138 -P 5.96346 11.59201 8.71929 -0.001435 0.01065 -0.002547 -P 5.87126 8.80041 0.00039 0.010916 -0.004979 -0.006138 -P 8.75759 5.87254 5.85463 -0.005647 -0.001958 0.007156 -P 5.87254 8.75759 5.85463 -0.001958 -0.005647 0.007156 -P 5.96366 5.96366 8.84434 0.001868 0.001868 -0.002163 -P 2.92405 8.77919 8.78088 4.0e-5 -0.003529 0.003127 -P 8.77919 2.92405 8.78088 -0.003529 4.0e-5 0.003127 -P 8.77913 8.77913 2.92845 -0.004573 -0.004573 -0.008558 -P 2.93819 11.70082 11.67891 -0.005976 0.007967 0.001257 -P 11.70082 2.93819 11.67891 0.007967 -0.005976 0.001257 -P 0.01787 0.01787 2.89956 -0.0011 -0.0011 -0.00101 -P 2.90995 11.69993 5.88389 -0.000653 0.012256 -0.004424 -P 11.69993 2.90995 5.88389 0.012256 -0.000653 -0.004424 -P 2.9106 5.85522 11.67795 -0.001734 -0.002054 0.006711 -P 0.01816 5.83102 2.95558 -0.003637 0.003095 -0.000664 -P 5.85522 2.9106 11.67795 -0.002054 -0.001734 0.006711 -P 5.83102 0.01816 2.95558 0.003095 -0.003637 -0.000664 -P 2.93932 5.85534 5.88462 -0.009694 -0.006438 -0.004021 -P 5.85534 2.93932 5.88462 -0.006438 -0.009694 -0.004021 -P 5.83142 5.83142 2.8995 0.004445 0.004445 -0.003684 -P 2.92357 2.92357 8.78219 -0.000625 -0.000625 -0.009434 -P 2.92484 8.77762 2.92751 -0.004107 0.005481 0.004669 -P 8.77762 2.92484 2.92751 0.005481 -0.004107 0.004669 -P 2.92504 2.92504 2.92706 -0.001914 -0.001914 0.002453 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90337856 stress="-17.87157 -0.01476 0.01199 -0.01476 -17.87157 0.01199 0.01199 0.01199 -14.05825" pbc="T T T" -In 10.02209 10.02209 10.23109 0.002168 0.002168 -0.014725 -In 10.02484 7.53157 7.33104 0.005098 -0.001873 0.013548 -In 7.53157 10.02484 7.33104 -0.001873 0.005098 0.013548 -In 7.53392 7.53392 10.2316 -0.007174 -0.007174 -0.01524 -In 1.42883 10.24333 7.34492 0.005105 0.007752 0.002472 -In 1.42965 7.31351 10.21781 0.00177 -0.00302 -2.3e-5 -In 10.24333 1.42883 7.34492 0.007752 0.005105 0.002472 -In 10.262 7.2949 1.49796 -0.000748 0.005946 -0.004577 -In 7.31351 1.42965 10.21781 -0.00302 0.00177 -2.3e-5 -In 7.2949 10.262 1.49796 0.005946 -0.000748 -0.004577 -In 10.26225 10.26225 4.35733 -0.00399 -0.00399 0.003377 -In 10.24346 4.4184 10.21814 0.005806 0.000219 -0.001079 -In 4.4184 10.24346 10.21814 0.000219 0.005806 -0.001079 -In 7.29505 7.29505 4.35714 0.003306 0.003306 0.001597 -In 7.31398 4.41938 7.34509 -0.008798 -0.006762 0.00113 -In 4.41938 7.31398 7.34509 -0.006762 -0.008798 0.00113 -In 1.42261 1.42261 10.22917 0.003418 0.003418 0.000599 -In 1.46649 10.24547 1.43737 -0.001437 0.000101 -0.001861 -In 10.24547 1.46649 1.43737 0.000101 -0.001437 -0.001861 -In 1.46663 7.31074 4.41837 -0.000814 -0.000741 0.001453 -In 1.42342 4.42434 7.33299 0.00169 -0.001066 -0.001244 -In 7.31074 1.46663 4.41837 -0.000741 -0.000814 0.001453 -In 4.42434 1.42342 7.33299 -0.001066 0.00169 -0.001244 -In 7.31084 4.38225 1.43667 0.004748 0.002269 0.000954 -In 4.38225 7.31084 1.43667 0.002269 0.004748 0.000954 -In 10.24562 4.38243 4.41785 0.000603 0.002481 0.003245 -In 4.38243 10.24562 4.41785 0.002481 0.000603 0.003245 -In 4.425 4.425 10.22929 -0.003944 -0.003944 -0.001052 -In 1.46544 1.46544 4.4013 0.000254 0.000254 -0.001913 -In 1.46508 4.38389 1.45327 0.002575 -0.004997 0.003091 -In 4.38389 1.46508 1.45327 -0.004997 0.002575 0.003091 -In 4.3839 4.3839 4.40139 -0.000892 -0.000892 -0.001748 -P 11.59319 11.59319 8.84422 0.004569 0.004569 -0.00862 -P 11.684 8.75811 -0.0003 -0.002519 -0.007305 -0.007619 -P 8.75811 11.684 -0.0003 -0.007305 -0.002519 -0.007619 -P 11.68462 8.79958 5.8552 -0.008866 -0.003422 0.007826 -P 11.59481 5.96158 8.7195 0.003035 -0.005648 0.00461 -P 8.79958 11.68462 5.8552 -0.003422 -0.008866 0.007826 -P 8.80008 5.87245 5.0e-5 -0.004216 0.000863 -0.010524 -P 5.96158 11.59481 8.7195 -0.005648 0.003035 0.00461 -P 5.87245 8.80008 5.0e-5 0.000863 -0.004216 -0.010524 -P 8.75713 5.87258 5.85513 0.00174 0.000485 0.007459 -P 5.87258 8.75713 5.85513 0.000485 0.00174 0.007459 -P 5.96189 5.96189 8.84347 0.001047 0.001047 -0.001775 -P 2.92393 8.77909 8.78127 0.002468 -0.00513 -0.000493 -P 8.77909 2.92393 8.78127 -0.00513 0.002468 -0.000493 -P 8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 -P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 -P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 -P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 -P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 -P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 -P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 -P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 -P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 -P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 -P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 -P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 -P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 -P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 -P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 -P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 -P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" -In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 -In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 -In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 -In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 -In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 -In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 -In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 -In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 -In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 -In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 -In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 -In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 -In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 -In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 -In 7.31412 4.41904 7.34491 -0.012004 -0.007364 0.00099 -In 4.41904 7.31412 7.34491 -0.007364 -0.012004 0.00099 -In 1.42305 1.42305 10.22961 0.003671 0.003671 -0.000606 -In 1.46613 10.24527 1.43741 0.000658 0.001403 -0.002404 -In 10.24527 1.46613 1.43741 0.001403 0.000658 -0.002404 -In 1.46636 7.31102 4.41833 0.000188 -0.001798 0.00087 -In 1.42401 4.42385 7.33258 -0.001063 -2.8e-5 -0.001439 -In 7.31102 1.46636 4.41833 -0.001798 0.000188 0.00087 -In 4.42385 1.42401 7.33258 -2.8e-5 -0.001063 -0.001439 -In 7.31083 4.38255 1.43664 0.008413 -0.000188 0.002392 -In 4.38255 7.31083 1.43664 -0.000188 0.008413 0.002392 -In 10.24544 4.38254 4.41771 0.00165 0.002204 0.005381 -In 4.38254 10.24544 4.41771 0.002204 0.00165 0.005381 -In 4.42465 4.42465 10.22987 -0.003567 -0.003567 -0.002659 -In 1.46487 1.46487 4.40124 0.002933 0.002933 -0.005259 -In 1.46461 4.38456 1.45351 0.004742 -0.010981 0.005711 -In 4.38456 1.46461 1.45351 -0.010981 0.004742 0.005711 -In 4.38432 4.38432 4.4012 -0.004016 -0.004016 -0.004011 -P 11.59425 11.59425 8.84428 0.001035 0.001035 -0.014445 -P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 -P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 -P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 -P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 -P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 -P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 -P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 -P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 -P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 -P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 -P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 -P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 -P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 -P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 -P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 -P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 -P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 -P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 -P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 -P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 -P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 -P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 -P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 -P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 -P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 -P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 -P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 -P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 -P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 -P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" -In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 -In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 -In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 -In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 -In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 -In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 -In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 -In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 -In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 -In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 -In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 -In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 -In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 -In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 -In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 -In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 -In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 -In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 -In 10.24497 1.46541 1.43728 -0.000189 0.001102 -0.003603 -In 1.4658 7.31146 4.41833 -0.000963 -0.000225 0.000198 -In 1.42519 4.42277 7.33155 -0.002701 0.004212 0.001939 -In 7.31146 1.4658 4.41833 -0.000225 -0.000963 0.000198 -In 4.42277 1.42519 7.33155 0.004212 -0.002701 0.001939 -In 7.31159 4.38318 1.43681 0.00437 0.000668 0.000135 -In 4.38318 7.31159 1.43681 0.000668 0.00437 0.000135 -In 10.24519 4.38298 4.4179 -0.00117 0.003173 0.003718 -In 4.38298 10.24519 4.4179 0.003173 -0.00117 0.003718 -In 4.42356 4.42356 10.23087 0.002927 0.002927 -0.003959 -In 1.4639 1.4639 4.40061 0.007508 0.007508 -0.007032 -In 1.46403 4.38498 1.45456 0.005048 -0.007629 0.005867 -In 4.38498 1.46403 1.45456 -0.007629 0.005048 0.005867 -In 4.38486 4.38486 4.40041 -0.005176 -0.005176 -0.004185 -P 11.59666 11.59666 8.84305 -0.00182 -0.00182 -0.010304 -P 11.68355 8.75795 -0.00158 -0.003029 -0.003342 -0.009424 -P 8.75795 11.68355 -0.00158 -0.003342 -0.003029 -0.009424 -P 11.68408 8.79912 5.85644 -0.008694 0.000162 0.009234 -P 11.59784 5.95892 8.7204 -8.5e-5 -0.005694 0.005677 -P 8.79912 11.68408 5.85644 0.000162 -0.008694 0.009234 -P 8.79935 5.87348 -0.00146 0.000834 -0.003208 -0.008939 -P 5.95892 11.59784 8.7204 -0.005694 -8.5e-5 0.005677 -P 5.87348 8.79935 -0.00146 -0.003208 0.000834 -0.008939 -P 8.75703 5.87274 5.85638 0.003953 0.002467 0.009587 -P 5.87274 8.75703 5.85638 0.002467 0.003953 0.009587 -P 5.96009 5.96009 8.84239 -0.006175 -0.006175 -0.002799 -P 2.92411 8.77844 8.78153 0.0009 0.000519 -0.00116 -P 8.77844 2.92411 8.78153 0.000519 0.0009 -0.00116 -P 8.77827 8.77827 2.92711 0.003097 0.003097 0.003742 -P 2.93737 11.70151 11.68124 0.00379 -0.00173 0.001227 -P 11.70151 2.93737 11.68124 -0.00173 0.00379 0.001227 -P 0.01579 0.01579 2.89862 -0.005966 -0.005966 0.008587 -P 2.91024 11.70136 5.88124 0.003772 -0.002929 0.001172 -P 11.70136 2.91024 5.88124 -0.002929 0.003772 0.001172 -P 2.91046 5.85542 11.68126 0.004295 -0.002232 -0.001604 -P 0.01531 5.83384 2.95625 -0.001561 0.000745 -0.005334 -P 5.85542 2.91046 11.68126 -0.002232 0.004295 -0.001604 -P 5.83384 0.01531 2.95625 0.000745 -0.001561 -0.005334 -P 2.93752 5.85506 5.88172 0.005158 -0.00077 4.6e-5 -P 5.85506 2.93752 5.88172 -0.00077 0.005158 4.6e-5 -P 5.83379 5.83379 2.8985 0.000743 0.000743 0.00816 -P 2.92385 2.92385 8.78098 0.002276 0.002276 0.006008 -P 2.92392 8.77858 2.92798 0.004315 -0.003906 -0.004477 -P 8.77858 2.92392 2.92798 -0.003906 0.004315 -0.004477 -P 2.92411 2.92411 2.92767 0.00297 0.00297 -0.001037 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90423258 stress="-17.65011 -0.04515 -0.01856 -0.04515 -17.65011 -0.01856 -0.01856 -0.01856 -14.11966" pbc="T T T" -In 10.02833 10.02833 10.22164 0.010631 0.010631 -0.013346 -In 10.03176 7.52553 7.34096 -0.000744 -0.014382 0.005099 -In 7.52553 10.03176 7.34096 -0.014382 -0.000744 0.005099 -In 7.52616 7.52616 10.22268 -0.001461 -0.001461 -0.01368 -In 1.43357 10.24473 7.34334 -0.009713 -0.002349 0.002253 -In 1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 -In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 -In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 -In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 -In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 -In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 -In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 -In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 -In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 -In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 -In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 -In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 -In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 -In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 -In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 -In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 -In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 -In 4.42052 1.42767 7.32939 0.013035 -0.006067 0.00903 -In 7.31319 4.38449 1.43714 -0.003873 0.002747 -0.004509 -In 4.38449 7.31319 1.43714 0.002747 -0.003873 -0.004509 -In 10.24468 4.38391 4.41831 -0.007024 0.005346 0.000262 -In 4.38391 10.24468 4.41831 0.005346 -0.007024 0.000262 -In 4.42129 4.42129 10.23296 0.016174 0.016174 -0.006398 -In 1.46187 1.46187 4.39929 0.016668 0.016668 -0.010914 -In 1.46282 4.38585 1.45676 0.005629 -0.000569 0.006191 -In 4.38585 1.46282 1.45676 -0.000569 0.005629 0.006191 -In 4.38599 4.38599 4.39877 -0.007342 -0.007342 -0.004735 -P 11.60169 11.60169 8.84049 -0.007647 -0.007647 -0.001708 -P 11.68267 8.75703 -0.00394 -0.00175 0.01275 -0.011247 -P 8.75703 11.68267 -0.00394 0.01275 -0.00175 -0.011247 -P 11.68243 8.79824 5.85875 0.002759 0.008463 0.010428 -P 11.60222 5.95466 8.72213 -0.001325 -0.002916 0.002835 -P 8.79824 11.68243 5.85875 0.008463 0.002759 0.010428 -P 8.79806 5.8748 -0.00437 0.010767 -0.00465 -0.002649 -P 5.95466 11.60222 8.72213 -0.002916 -0.001325 0.002835 -P 5.8748 8.79806 -0.00437 -0.00465 0.010767 -0.002649 -P 8.75716 5.87306 5.85865 0.003511 0.004931 0.01372 -P 5.87306 8.75716 5.85865 0.004931 0.003511 0.01372 -P 5.95755 5.95755 8.84073 -0.020788 -0.020788 -0.005228 -P 2.92457 8.77716 8.78179 -0.004038 0.0134 -6.7e-5 -P 8.77716 2.92457 8.78179 0.0134 -0.004038 -6.7e-5 -P 8.77767 8.77767 2.9266 0.009059 0.009059 0.003822 -P 2.93747 11.70213 11.68325 0.0004 -0.00702 -0.000893 -P 11.70213 2.93747 11.68325 -0.00702 0.0004 -0.000893 -P 0.01318 0.01318 2.89941 -0.000896 -0.000896 0.00235 -P 2.91126 11.7023 5.8797 -0.001493 -0.007426 -0.003158 -P 11.7023 2.91126 5.8797 -0.007426 -0.001493 -0.003158 -P 2.91086 5.85526 11.68326 0.004999 -0.002002 0.002234 -P 0.01234 5.83675 2.95614 0.009368 -0.011138 -0.006375 -P 5.85526 2.91086 11.68326 -0.002002 0.004999 0.002234 -P 5.83675 0.01234 2.95614 -0.011138 0.009368 -0.006375 -P 2.93683 5.85511 5.87982 0.005556 -0.006355 -0.003787 -P 5.85511 2.93683 5.87982 -0.006355 0.005556 -0.003787 -P 5.836 5.836 2.89916 -0.005265 -0.005265 0.002331 -P 2.92449 2.92449 8.78105 -0.000126 -0.000126 0.003145 -P 2.92396 8.77832 2.92721 0.001684 0.003814 0.004187 -P 8.77832 2.92396 2.92721 0.003814 0.001684 0.004187 -P 2.92405 2.92405 2.92731 -0.000837 -0.000837 0.009889 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90461147 stress="-17.60182 -0.03804 -0.01523 -0.03804 -17.60182 -0.01523 -0.01523 -0.01523 -14.14192" pbc="T T T" -In 10.03004 10.03004 10.21907 0.010624 0.010624 -0.011805 -In 10.03317 7.52372 7.34325 0.001298 -0.012398 0.004788 -In 7.52372 10.03317 7.34325 -0.012398 0.001298 0.004788 -In 7.52449 7.52449 10.22019 -0.001264 -0.001264 -0.011885 -In 1.43415 10.24502 7.34316 -0.008528 -0.002563 0.001139 -In 1.43314 7.3115 10.21974 -0.002001 -0.005178 -0.000451 -In 10.24502 1.43415 7.34316 -0.002563 -0.008528 0.001139 -In 10.25942 7.29816 1.4942 -0.005717 -0.005025 -0.014041 -In 7.3115 1.43314 10.21974 -0.005178 -0.002001 -0.000451 -In 7.29816 10.25942 1.4942 -0.005025 -0.005717 -0.014041 -In 10.25864 10.25864 4.3599 -0.003936 -0.003936 0.017354 -In 10.24487 4.416 10.21957 0.000704 0.000771 0.000931 -In 4.416 10.24487 10.21957 0.000771 0.000704 0.000931 -In 7.29772 7.29772 4.35967 -0.001495 -0.001495 0.022035 -In 7.31086 4.4144 7.34368 0.000776 0.013786 -0.002599 -In 4.4144 7.31086 7.34368 0.013786 0.000776 -0.002599 -In 1.42785 1.42785 10.23293 -0.005708 -0.005708 -0.002795 -In 1.46347 10.24399 1.43665 0.000501 -0.002683 -0.003375 -In 10.24399 1.46347 1.43665 -0.002683 0.000501 -0.003375 -In 1.46407 7.31281 4.41826 -0.003468 0.003065 -0.000645 -In 1.42826 4.42029 7.32903 -0.00578 0.009987 0.007487 -In 7.31281 1.46407 4.41826 0.003065 -0.003468 -0.000645 -In 4.42029 1.42826 7.32903 0.009987 -0.00578 0.007487 -In 7.31357 4.38505 1.43707 -0.003905 0.002476 -0.003344 -In 4.38505 7.31357 1.43707 0.002476 -0.003905 -0.003344 -In 10.24422 4.38444 4.41845 -0.006106 0.004837 -0.000785 -In 4.38444 10.24422 4.41845 0.004837 -0.006106 -0.000785 -In 4.42118 4.42118 10.23341 0.01267 0.01267 -0.004446 -In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 -In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 -In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 -In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 -P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 -P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 -P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 -P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 -P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 -P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 -P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 -P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 -P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 -P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 -P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 -P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 -P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 -P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 -P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 -P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 -P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 -P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 -P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 -P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 -P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 -P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 -P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 -P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 -P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 -P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 -P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 -P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 -P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 -P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 -P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" -In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 -In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 -In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 -In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 -In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 -In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 -In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 -In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 -In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 -In 7.29933 10.25724 1.49042 -0.002245 0.004992 -0.003993 -In 10.256 10.256 4.36319 0.006816 0.006816 0.013407 -In 10.24597 4.41529 10.22044 -0.002456 -0.009485 -0.00125 -In 4.41529 10.24597 10.22044 -0.009485 -0.002456 -0.00125 -In 7.29889 7.29889 4.36364 0.000615 0.000615 0.010426 -In 7.3087 4.4137 7.34266 0.012897 -0.002266 -0.000544 -In 4.4137 7.3087 7.34266 -0.002266 0.012897 -0.000544 -In 1.43006 1.43006 10.23443 -0.008435 -0.008435 -0.000375 -In 1.46215 10.24292 1.43562 -0.003447 -0.000449 0.004518 -In 10.24292 1.46215 1.43562 -0.000449 -0.003447 0.004518 -In 1.46243 7.31412 4.4181 -0.003323 0.002942 0.001153 -In 1.43003 4.41961 7.32794 -0.004485 0.000716 0.002847 -In 7.31412 1.46243 4.4181 0.002942 -0.003323 0.001153 -In 4.41961 1.43003 7.32794 0.000716 -0.004485 0.002847 -In 7.31472 4.38673 1.43687 -0.00391 0.002031 0.000112 -In 4.38673 7.31472 1.43687 0.002031 -0.00391 0.000112 -In 10.24285 4.38604 4.41889 -0.003478 0.00358 -0.003898 -In 4.38604 10.24285 4.41889 0.00358 -0.003478 -0.003898 -In 4.42086 4.42086 10.23475 0.002034 0.002034 0.001757 -In 1.46185 1.46185 4.39573 1.0e-6 1.0e-6 0.004652 -In 1.4621 4.38694 1.46074 0.005152 -0.004 -0.008657 -In 4.38694 1.4621 1.46074 -0.004 0.005152 -0.008657 -In 4.38632 4.38632 4.39577 -0.002854 -0.002854 0.000607 -P 11.60725 11.60725 8.83674 -0.002488 -0.002488 0.007238 -P 11.6812 8.75787 -0.00897 -0.003558 0.012023 -0.007683 -P 8.75787 11.6812 -0.00897 0.012023 -0.003558 -0.007683 -P 11.68064 8.79842 5.86358 0.005495 -0.008783 0.007588 -P 11.60792 5.94842 8.72493 -0.004239 0.00572 0.000726 -P 8.79842 11.68064 5.86358 -0.008783 0.005495 0.007588 -P 8.79808 5.87583 -0.00875 -0.008119 -0.00141 -0.004133 -P 5.94842 11.60792 8.72493 0.00572 -0.004239 0.000726 -P 5.87583 8.79808 -0.00875 -0.00141 -0.008119 -0.004133 -P 8.75791 5.8743 5.86397 0.004199 0.003378 0.004053 -P 5.8743 8.75791 5.86397 0.003378 0.004199 0.004053 -P 5.95071 5.95071 8.83764 -0.006282 -0.006282 0.000284 -P 2.92453 8.77761 8.78214 0.003241 -0.000746 -0.002055 -P 8.77761 2.92453 8.78214 -0.000746 0.003241 -0.002055 -P 8.77833 8.77833 2.92653 -0.008517 -0.008517 0.002286 -P 2.93766 11.70181 11.68583 -0.001731 0.003997 -0.001158 -P 11.70181 2.93766 11.68583 0.003997 -0.001731 -0.001158 -P 0.0095 0.0095 2.90086 0.00474 0.00474 -0.001842 -P 2.9124 11.70237 5.8771 -0.002939 -0.001037 -0.000388 -P 11.70237 2.9124 5.8771 -0.001037 -0.002939 -0.000388 -P 2.91223 5.85473 11.68633 0.000901 -0.002252 0.001602 -P 0.00985 5.83886 2.95494 0.000486 -0.000964 -0.003265 -P 5.85473 2.91223 11.68633 -0.002252 0.000901 0.001602 -P 5.83886 0.00985 2.95494 -0.000964 0.000486 -0.003265 -P 2.93681 5.85413 5.87663 -0.001827 0.002993 -0.002773 -P 5.85413 2.93681 5.87663 0.002993 -0.001827 -0.002773 -P 5.83814 5.83814 2.90044 0.000192 0.000192 0.001532 -P 2.92535 2.92535 8.78164 0.000655 0.000655 -0.000459 -P 2.92428 8.77858 2.92685 -0.000647 0.002654 0.004868 -P 8.77858 2.92428 2.92685 0.002654 -0.000647 0.004868 -P 2.92382 2.92382 2.92844 0.002921 0.002921 -0.00411 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.83292027 stress="-19.91735 0.02933 -0.29275 0.02933 -19.91735 -0.29275 -0.29275 -0.29275 -14.70088" pbc="T T T" -In 9.97073 9.97073 10.23073 0.046215 0.046215 0.017248 -In 9.97041 7.59148 7.33027 0.048387 -0.065903 -0.008483 -In 7.59148 9.97041 7.33027 -0.065903 0.048387 -0.008483 -In 7.59216 7.59216 10.23121 -0.058768 -0.058768 0.013229 -In 1.42058 10.24695 7.33849 0.043969 -0.021381 0.021718 -In 1.42076 7.31549 10.22265 0.043049 0.006734 -0.020327 -In 10.24695 1.42058 7.33849 -0.021381 0.043969 0.021718 -In 10.26611 7.29587 1.49941 -0.039286 0.014242 -0.00666 -In 7.31549 1.42076 10.22265 0.006734 0.043049 -0.020327 -In 7.29587 10.26611 1.49941 0.014242 -0.039286 -0.00666 -In 10.25844 10.25844 4.3622 -0.039267 -0.039267 0.008471 -In 10.24627 4.42446 10.2228 -0.023713 -0.06655 -0.016108 -In 4.42446 10.24627 10.2228 -0.06655 -0.023713 -0.016108 -In 7.30352 7.30352 4.36191 0.024222 0.024222 0.010378 -In 7.31572 4.42434 7.33834 0.003867 -0.058779 0.023717 -In 4.42434 7.31572 7.33834 -0.058779 0.003867 0.023717 -In 1.3821 1.3821 10.23558 0.101986 0.101986 -0.036359 -In 1.443 10.24557 1.44607 0.071831 -0.026979 -0.022855 -In 10.24557 1.443 1.44607 -0.026979 0.071831 -0.022855 -In 1.44734 7.32115 4.4083 0.093635 0.009555 0.024389 -In 1.38746 4.45877 7.33193 0.144493 -0.159963 0.078155 -In 7.32115 1.44734 4.4083 0.009555 0.093635 0.024389 -In 4.45877 1.38746 7.33193 -0.159963 0.144493 0.078155 -In 7.31444 4.40369 1.44372 -0.00434 -0.091395 -0.034055 -In 4.40369 7.31444 1.44372 -0.091395 -0.00434 -0.034055 -In 10.24335 4.39828 4.41098 -0.029164 -0.106815 0.022221 -In 4.39828 10.24335 4.41098 -0.106815 -0.029164 0.022221 -In 4.45797 4.45797 10.22979 -0.189462 -0.189462 -0.101162 -In 1.46761 1.46761 4.39587 0.029873 0.029873 0.038987 -In 1.46495 4.38288 1.45393 0.021131 -0.025275 -0.053864 -In 4.38288 1.46495 1.45393 -0.025275 0.021131 -0.053864 -In 4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 -P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 -P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 -P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 -P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 -P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 -P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 -P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 -P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 -P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 -P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 -P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 -P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 -P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 -P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 -P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 -P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 -P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 -P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 -P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 -P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 -P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 -P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 -P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 -P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 -P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 -P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 -P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 -P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 -P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 -P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 -P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" pbc="T T T" -In 10.04544 10.04544 10.19597 0.012177 0.012177 -0.003573 -In 10.04579 7.50748 7.36383 0.021618 0.004486 0.008662 -In 7.50748 10.04579 7.36383 0.004486 0.021618 0.008662 -In 7.50947 7.50947 10.19785 -0.00076 -0.00076 -0.002716 -In 1.43933 10.24769 7.34161 0.001625 -0.004468 -0.00834 -In 1.43705 7.30582 10.22254 0.015783 0.021164 -0.000777 -In 10.24769 1.43933 7.34161 -0.004468 0.001625 -0.00834 -In 10.25288 7.30167 1.48284 0.027357 0.002779 0.018189 -In 7.30582 1.43705 10.22254 0.021164 0.015783 -0.000777 -In 7.30167 10.25288 1.48284 0.002779 0.027357 0.018189 -In 10.25071 10.25071 4.36976 0.029665 0.029665 0.003946 -In 10.24817 4.41387 10.22218 -0.009572 -0.029135 -0.00656 -In 4.41387 10.24817 10.22218 -0.029135 -0.009572 -0.00656 -In 7.30122 7.30122 4.37158 0.003921 0.003921 -0.015064 -In 7.30438 4.41232 7.34062 0.038274 -0.03298 0.004206 -In 4.41232 7.30438 7.34062 -0.03298 0.038274 0.004206 -In 1.43449 1.43449 10.23743 -0.015313 -0.015313 0.003275 -In 1.45952 10.24079 1.43355 -0.010384 0.004945 0.020904 -In 10.24079 1.45952 1.43355 0.004945 -0.010384 0.020904 -In 1.45915 7.31675 4.41777 -0.002185 0.001755 0.004897 -In 1.43358 4.41824 7.32578 -0.00309 -0.017331 -0.00562 -In 7.31675 1.45915 4.41777 0.001755 -0.002185 0.004897 -In 4.41824 1.43358 7.32578 -0.017331 -0.00309 -0.00562 -In 7.31702 4.39008 1.43645 -0.004772 0.000265 0.007061 -In 4.39008 7.31702 1.43645 0.000265 -0.004772 0.007061 -In 10.24009 4.38923 4.41978 0.002698 0.000327 -0.010278 -In 4.38923 10.24009 4.41978 0.000327 0.002698 -0.010278 -In 4.42021 4.42021 10.23743 -0.019056 -0.019056 0.012842 -In 1.46182 1.46182 4.39038 -0.025239 -0.025239 0.029282 -In 1.46101 4.38857 1.46672 0.004783 -0.009514 -0.031832 -In 4.38857 1.46101 1.46672 -0.009514 0.004783 -0.031832 -In 4.38681 4.38681 4.39127 0.003722 0.003722 0.009766 -P 11.6156 11.6156 8.83111 0.006409 0.006409 0.020956 -P 11.679 8.75912 -0.01652 -0.006968 0.011032 -0.002793 -P 8.75912 11.679 -0.01652 0.011032 -0.006968 -0.002793 -P 11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 -P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 -P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 -P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 -P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 -P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 -P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 -P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 -P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 -P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 -P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 -P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 -P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 -P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 -P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 -P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 -P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 -P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 -P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 -P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 -P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 -P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 -P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 -P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 -P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 -P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 -P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 -P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" -In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 -In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 -In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 -In 7.5164 7.5164 10.20815 -0.000798 -0.000798 -0.00535 -In 1.43694 10.24646 7.34233 -0.0029 -0.003578 -0.004071 -In 1.43525 7.30844 10.22125 0.00775 0.009003 -0.000534 -In 10.24646 1.43694 7.34233 -0.003578 -0.0029 -0.004071 -In 10.2559 7.30005 1.48808 0.012011 -0.000761 0.00303 -In 7.30844 1.43525 10.22125 0.009003 0.00775 -0.000534 -In 7.30005 10.2559 1.48808 -0.000761 0.012011 0.00303 -In 10.25437 10.25437 4.36521 0.01401 0.01401 0.010226 -In 10.24665 4.41485 10.22097 -0.004822 -0.015437 -0.003004 -In 4.41485 10.24665 10.22097 -0.015437 -0.004822 -0.003004 -In 7.29961 7.29961 4.36609 0.00153 0.00153 0.002368 -In 7.30737 4.41328 7.34203 0.020954 -0.011601 0.001017 -In 4.41328 7.30737 7.34203 -0.011601 0.020954 0.001017 -In 1.43143 1.43143 10.23536 -0.010744 -0.010744 0.000757 -In 1.46134 10.24226 1.43498 -0.005363 0.001312 0.009731 -In 10.24226 1.46134 1.43498 0.001312 -0.005363 0.009731 -In 1.46142 7.31493 4.418 -0.002808 0.002517 0.002335 -In 1.43112 4.41919 7.32728 -0.004291 -0.004769 0.000242 -In 7.31493 1.46142 4.418 0.002517 -0.002808 0.002335 -In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 -In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 -In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 -In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 -In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 -In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 -In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 -In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 -In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 -In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 -P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 -P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 -P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 -P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 -P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 -P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 -P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 -P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 -P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 -P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 -P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 -P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 -P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 -P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 -P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 -P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 -P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 -P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 -P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 -P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 -P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 -P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 -P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 -P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 -P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 -P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 -P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 -P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 -P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 -P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 -P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90542616 stress="-17.26127 -0.00436 0.00192 -0.00436 -17.26127 0.00192 0.00192 0.00192 -14.31506" pbc="T T T" -In 10.04211 10.04211 10.20172 0.007254 0.007254 -0.005618 -In 10.04326 7.5116 7.3587 0.009513 -0.000686 0.00621 -In 7.5116 10.04326 7.3587 -0.000686 0.009513 0.00621 -In 7.51343 7.51343 10.20345 -0.002145 -0.002145 -0.006332 -In 1.43774 10.24673 7.34174 0.000297 -0.003591 -0.001511 -In 1.43655 7.30797 10.22175 0.006082 0.009455 0.00154 -In 10.24673 1.43774 7.34174 -0.003591 0.000297 -0.001511 -In 10.25547 7.30068 1.48609 0.006457 0.000662 0.002159 -In 7.30797 1.43655 10.22175 0.009455 0.006082 0.00154 -In 7.30068 10.25547 1.48609 0.000662 0.006457 0.002159 -In 10.25381 10.25381 4.36784 0.008442 0.008442 0.003027 -In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 -In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 -In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 -In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 -In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 -In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 -In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 -In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 -In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 -In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 -In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 -In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 -In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 -In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 -In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 -In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 -In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 -In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 -In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 -In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 -In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 -P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 -P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 -P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 -P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 -P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 -P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 -P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 -P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 -P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 -P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 -P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 -P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 -P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 -P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 -P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 -P 2.93764 11.70216 11.68805 -0.006767 0.003982 -0.000783 -P 11.70216 2.93764 11.68805 0.003982 -0.006767 -0.000783 -P 0.00673 0.00673 2.90189 0.006349 0.006349 0.000479 -P 2.91318 11.70257 5.87483 -0.000978 -0.001184 0.001161 -P 11.70257 2.91318 5.87483 -0.001184 -0.000978 0.001161 -P 2.91339 5.85408 11.68918 -0.002209 0.001935 -0.001307 -P 0.00736 5.84101 2.95374 0.001642 0.001445 -0.002517 -P 5.85408 2.91339 11.68918 0.001935 -0.002209 -0.001307 -P 5.84101 0.00736 2.95374 0.001445 0.001642 -0.002517 -P 2.93642 5.85377 5.87362 -0.006343 0.007414 0.001617 -P 5.85377 2.93642 5.87362 0.007414 -0.006343 0.001617 -P 5.84024 5.84024 2.90167 0.002355 0.002355 0.004815 -P 2.92619 2.92619 8.78203 -0.002693 -0.002693 -0.000293 -P 2.92446 8.77896 2.92689 -0.002669 -0.000831 0.001606 -P 8.77896 2.92446 2.92689 -0.000831 -0.002669 0.001606 -P 2.92394 2.92394 2.92871 -0.000439 -0.000439 -0.006893 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90536139 stress="-17.12471 -0.00502 0.00502 -0.00502 -17.12471 0.00502 0.00502 0.00502 -14.42503" pbc="T T T" -In 10.04814 10.04814 10.19388 0.000459 0.000459 -0.004991 -In 10.04851 7.50622 7.36569 0.005436 0.003151 0.007817 -In 7.50622 10.04851 7.36569 0.003151 0.005436 0.007817 -In 7.50869 7.50869 10.19593 -0.004433 -0.004433 -0.008509 -In 1.43902 10.24715 7.3408 0.005169 -0.003618 0.002756 -In 1.43863 7.30722 10.22256 0.003169 0.010252 0.004764 -In 10.24715 1.43902 7.3408 -0.003618 0.005169 0.002756 -In 10.25479 7.30168 1.48291 -0.00236 0.002861 0.000963 -In 7.30722 1.43863 10.22256 0.010252 0.003169 0.004764 -In 7.30168 10.25479 1.48291 0.002861 -0.00236 0.000963 -In 10.25293 10.25293 4.37204 -0.000316 -0.000316 -0.00888 -In 10.24743 4.41096 10.22174 -0.00633 1.5e-5 0.005036 -In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 -In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 -In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 -In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 -In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 -In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 -In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 -In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 -In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 -In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 -In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 -In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 -In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 -In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 -In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 -In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 -In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 -In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 -In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 -In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 -P 11.61612 11.61612 8.83285 0.007714 0.007714 -0.012761 -P 11.67804 8.76133 -0.01811 0.004136 -0.000314 0.006066 -P 8.76133 11.67804 -0.01811 -0.000314 0.004136 0.006066 -P 11.67899 8.79566 5.87243 -0.005054 -0.006381 -0.004455 -P 11.61602 5.94022 8.72933 0.005125 -0.004241 0.01318 -P 8.79566 11.67899 5.87243 -0.006381 -0.005054 -0.004455 -P 8.79503 5.87751 -0.0166 -0.000548 0.00257 -0.000414 -P 5.94022 11.61602 8.72933 -0.004241 0.005125 0.01318 -P 5.87751 8.79503 -0.0166 0.00257 -0.000548 -0.000414 -P 8.75991 5.87679 5.87238 0.006859 0.001184 -0.00689 -P 5.87679 8.75991 5.87238 0.001184 0.006859 -0.00689 -P 5.93986 5.93986 8.83323 0.009023 0.009023 -0.016211 -P 2.92567 8.77702 8.78215 -0.012776 0.003609 -0.003306 -P 8.77702 2.92567 8.78215 0.003609 -0.012776 -0.003306 -P 8.77637 8.77637 2.9267 0.00998 0.00998 0.004558 -P 2.93747 11.70295 11.6897 -0.013225 -0.004094 8.0e-5 -P 11.70295 2.93747 11.6897 -0.004094 -0.013225 8.0e-5 -P 0.00501 0.00501 2.90246 0.004509 0.004509 0.007486 -P 2.91357 11.70282 5.87313 0.003196 -0.006032 0.001477 -P 11.70282 2.91357 5.87313 -0.006032 0.003196 0.001477 -P 2.91423 5.85345 11.69145 -0.004149 0.008764 -0.00533 -P 0.00524 5.84288 2.9527 0.009803 -0.001953 -0.003683 -P 5.85345 2.91423 11.69145 0.008764 -0.004149 -0.00533 -P 5.84288 0.00524 2.9527 -0.001953 0.009803 -0.003683 -P 2.93582 5.8539 5.87115 -0.008157 0.007656 0.00772 -P 5.8539 2.93582 5.87115 0.007656 -0.008157 0.00772 -P 5.84201 5.84201 2.90269 0.00194 0.00194 0.010718 -P 2.9269 2.9269 8.78221 -0.008596 -0.008596 0.00263 -P 2.92449 8.77937 2.92722 -0.004209 -0.005488 -0.004069 -P 8.77937 2.92449 2.92722 -0.005488 -0.004209 -0.004069 -P 2.92431 2.92431 2.92832 -0.008592 -0.008592 -0.001043 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90556983 stress="-16.99037 -0.00987 -0.0106 -0.00987 -16.99037 -0.0106 -0.0106 -0.0106 -14.4621" pbc="T T T" -In 10.05205 10.05205 10.18838 -0.000762 -0.000762 -0.002772 -In 10.05239 7.50305 7.3709 0.001067 4.6e-5 0.007792 -In 7.50305 10.05239 7.3709 4.6e-5 0.001067 0.007792 -In 7.50523 7.50523 10.19031 -0.003546 -0.003546 -0.006831 -In 1.44032 10.24709 7.34045 -0.001698 -0.003318 -0.00416 -In 1.44026 7.30768 10.22352 -0.004687 0.008087 0.003716 -In 10.24709 1.44032 7.34045 -0.003318 -0.001698 -0.00416 -In 10.25414 7.30259 1.48096 -0.004607 0.002523 0.002255 -In 7.30768 1.44026 10.22352 0.008087 -0.004687 0.003716 -In 7.30259 10.25414 1.48096 0.002523 -0.004607 0.002255 -In 10.25233 10.25233 4.37392 -0.00111 -0.00111 -0.006022 -In 10.24715 4.40943 10.22251 -0.003917 0.001221 0.006204 -In 4.40943 10.24715 10.22251 0.001221 -0.003917 0.006204 -In 7.30188 7.30188 4.37426 0.001501 0.001501 -0.004513 -In 7.30823 4.40855 7.33981 0.0019 0.002556 -0.005244 -In 4.40855 7.30823 7.33981 0.002556 0.0019 -0.005244 -In 1.43374 1.43374 10.23833 0.002526 0.002526 -0.003906 -In 1.45759 10.24064 1.43571 0.001338 0.002251 0.003518 -In 10.24064 1.45759 1.43571 0.002251 0.001338 0.003518 -In 1.4575 7.31759 4.41759 0.001214 -0.0057 -0.005706 -In 1.43399 4.41625 7.32467 -0.00087 -0.000323 0.000517 -In 7.31759 1.4575 4.41759 -0.0057 0.001214 -0.005706 -In 4.41625 1.43399 7.32467 -0.000323 -0.00087 0.000517 -In 7.31663 4.39134 1.43772 -0.000911 -0.001309 0.004783 -In 4.39134 7.31663 1.43772 -0.001309 -0.000911 0.004783 -In 10.23951 4.39094 4.41847 0.006851 -0.001347 -0.004459 -In 4.39094 10.23951 4.41847 -0.001347 0.006851 -0.004459 -In 4.41774 4.41774 10.23992 -0.00377 -0.00377 -0.004348 -In 1.4597 1.4597 4.39205 0.002339 0.002339 0.006143 -In 1.46144 4.38811 1.46417 -0.004493 0.000522 -0.004572 -In 4.38811 1.46144 1.46417 0.000522 -0.004493 -0.004572 -In 4.38754 4.38754 4.39123 -0.000323 -0.000323 0.009447 -P 11.61933 11.61933 8.83081 0.006973 0.006973 -0.014846 -P 11.67744 8.76252 -0.02024 0.003053 0.00039 0.009043 -P 8.76252 11.67744 -0.02024 0.00039 0.003053 0.009043 -P 11.67819 8.79394 5.87463 -0.002639 0.002598 -0.008384 -P 11.61866 5.93773 8.73177 0.008903 -0.008704 0.01319 -P 8.79394 11.67819 5.87463 0.002598 -0.002639 -0.008384 -P 8.79377 5.87822 -0.01895 0.000368 0.002507 0.005253 -P 5.93773 11.61866 8.73177 -0.008704 0.008903 0.01319 -P 5.87822 8.79377 -0.01895 0.002507 0.000368 0.005253 -P 8.76121 5.87765 5.8741 0.004921 0.001093 -0.004981 -P 5.87765 8.76121 5.8741 0.001093 0.004921 -0.004981 -P 5.93766 5.93766 8.83055 -0.001249 -0.001249 -0.011693 -P 2.92494 8.77703 8.78178 -0.005222 0.003972 0.000536 -P 8.77703 2.92494 8.78178 0.003972 -0.005222 0.000536 -P 8.77639 8.77639 2.9272 0.008657 0.008657 0.000836 -P 2.93613 11.70307 11.69077 -0.005874 -0.006573 -0.001575 -P 11.70307 2.93613 11.69077 -0.006573 -0.005874 -0.001575 -P 0.00432 0.00432 2.90352 0.000509 0.000509 0.007087 -P 2.91412 11.70243 5.87217 0.001675 -0.003806 0.001434 -P 11.70243 2.91412 5.87217 -0.003806 0.001675 0.001434 -P 2.91439 5.85385 11.69243 0.000923 0.006849 -0.003256 -P 0.00478 5.84391 2.9517 0.004506 -0.003184 -0.00615 -P 5.85385 2.91439 11.69243 0.006849 0.000923 -0.003256 -P 5.84391 0.00478 2.9517 -0.003184 0.004506 -0.00615 -P 2.93468 5.8547 5.87027 -0.001773 -4.6e-5 0.00523 -P 5.8547 2.93468 5.87027 -4.6e-5 -0.001773 0.00523 -P 5.84334 5.84334 2.90433 -0.002197 -0.002197 0.002336 -P 2.92656 2.92656 8.78257 -0.006351 -0.006351 -0.002745 -P 2.92413 8.77913 2.92705 -0.000369 -0.001465 -0.000705 -P 8.77913 2.92413 2.92705 -0.001465 -0.000369 -0.000705 -P 2.92375 2.92375 2.92796 -0.001696 -0.001696 0.003267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.9054704 stress="-16.86459 -0.01527 -0.029 -0.01527 -16.86459 -0.029 -0.029 -0.029 -14.53854" pbc="T T T" -In 10.05672 10.05672 10.18183 -0.001466 -0.001466 -0.001087 -In 10.05701 7.49928 7.37711 -0.003388 -0.004458 0.008879 -In 7.49928 10.05701 7.37711 -0.004458 -0.003388 0.008879 -In 7.50112 7.50112 10.18362 -0.002954 -0.002954 -0.005811 -In 1.44187 10.24702 7.34004 -0.009498 -0.002806 -0.012675 -In 1.44219 7.30824 10.22466 -0.01376 0.005345 0.002599 -In 10.24702 1.44187 7.34004 -0.002806 -0.009498 -0.012675 -In 10.25336 7.30367 1.47863 -0.007427 0.002333 0.003195 -In 7.30824 1.44219 10.22466 0.005345 -0.01376 0.002599 -In 7.30367 10.25336 1.47863 0.002333 -0.007427 0.003195 -In 10.25162 10.25162 4.37615 -0.002222 -0.002222 -0.002034 -In 10.24682 4.4076 10.22342 -0.000975 0.002277 0.007678 -In 4.4076 10.24682 10.22342 0.002277 -0.000975 0.007678 -In 7.30216 7.30216 4.37635 0.010807 0.010807 0.000841 -In 7.30859 4.40668 7.33879 0.003035 0.009403 -0.007436 -In 4.40668 7.30859 7.33879 0.009403 0.003035 -0.007436 -In 1.43485 1.43485 10.239 0.00089 0.00089 -0.003356 -In 1.45665 10.24035 1.43633 -0.002371 0.000981 0.002139 -In 10.24035 1.45665 1.43633 0.000981 -0.002371 0.002139 -In 1.45639 7.31784 4.4169 -0.000967 -0.002547 -0.004163 -In 1.43515 4.41503 7.32346 -0.004562 0.002631 0.006062 -In 7.31784 1.45639 4.4169 -0.002547 -0.000967 -0.004163 -In 4.41503 1.43515 7.32346 0.002631 -0.004562 0.006062 -In 7.31692 4.39231 1.43878 -0.000124 0.001219 -0.000392 -In 4.39231 7.31692 1.43878 0.001219 -0.000124 -0.000392 -In 10.23936 4.39221 4.41813 0.00449 -0.001804 -0.008185 -In 4.39221 10.23936 4.41813 -0.001804 0.00449 -0.008185 -In 4.41579 4.41579 10.2416 0.006102 0.006102 -0.012721 -In 1.45885 1.45885 4.39172 0.006941 0.006941 0.007948 -In 1.46092 4.3887 1.46417 -0.003723 -0.004318 -0.001751 -In 4.3887 1.46092 1.46417 -0.004318 -0.003723 -0.001751 -In 4.38857 4.38857 4.39071 -0.010646 -0.010646 0.012118 -P 11.62314 11.62314 8.82839 0.006427 0.006427 -0.017563 -P 11.67672 8.76393 -0.02278 0.001714 0.001258 0.012528 -P 8.76393 11.67672 -0.02278 0.001258 0.001714 0.012528 -P 11.67725 8.7919 5.87726 0.000145 0.013221 -0.013031 -P 11.62179 5.93476 8.73469 0.01369 -0.014327 0.013389 -P 8.7919 11.67725 5.87726 0.013221 0.000145 -0.013031 -P 8.79227 5.87907 -0.02174 0.001423 0.002463 0.011948 -P 5.93476 11.62179 8.73469 -0.014327 0.01369 0.013389 -P 5.87907 8.79227 -0.02174 0.002463 0.001423 0.011948 -P 8.76274 5.87868 5.87614 0.002656 0.000996 -0.002669 -P 5.87868 8.76274 5.87614 0.000996 0.002656 -0.002669 -P 5.93503 5.93503 8.82736 -0.013786 -0.013786 -0.006572 -P 2.92408 8.77705 8.78135 0.003724 0.004382 0.005132 -P 8.77705 2.92408 8.78135 0.004382 0.003724 0.005132 -P 8.77642 8.77642 2.92779 0.007116 0.007116 -0.003617 -P 2.93455 11.70323 11.69203 0.002855 -0.009555 -0.003411 -P 11.70323 2.93455 11.69203 -0.009555 0.002855 -0.003411 -P 0.0035 0.0035 2.90478 -0.004341 -0.004341 0.006658 -P 2.91477 11.70196 5.87103 -0.00011 -0.001179 0.001289 -P 11.70196 2.91477 5.87103 -0.001179 -0.00011 0.001289 -P 2.91458 5.85433 11.69358 0.006948 0.004571 -0.000693 -P 0.00423 5.84512 2.9505 -0.001836 -0.004627 -0.009129 -P 5.85433 2.91458 11.69358 0.004571 0.006948 -0.000693 -P 5.84512 0.00423 2.9505 -0.004627 -0.001836 -0.009129 -P 2.93333 5.85564 5.86924 0.005794 -0.009221 0.002207 -P 5.85564 2.93333 5.86924 -0.009221 0.005794 0.002207 -P 5.84491 5.84491 2.90629 -0.00705 -0.00705 -0.007577 -P 2.92615 2.92615 8.78299 -0.003676 -0.003676 -0.009158 -P 2.92369 8.77885 2.92686 0.004178 0.003296 0.003263 -P 8.77885 2.92369 2.92686 0.003296 0.004178 0.003263 -P 2.92308 2.92308 2.92754 0.006413 0.006413 0.00839 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90574295 stress="-16.75128 -0.0034 -0.01369 -0.0034 -16.75128 -0.01369 -0.01369 -0.01369 -14.59678" pbc="T T T" -In 10.06038 10.06038 10.17644 0.002774 0.002774 0.000367 -In 10.06048 7.49587 7.38284 0.00262 -0.006978 0.007881 -In 7.49587 10.06048 7.38284 -0.006978 0.00262 0.007881 -In 7.49755 7.49755 10.17774 -0.005474 -0.005474 -0.002855 -In 1.44237 10.24673 7.33869 -0.005164 -0.003002 -0.012841 -In 1.44267 7.30911 10.22579 -0.00821 0.002751 0.004737 -In 10.24673 1.44237 7.33869 -0.003002 -0.005164 -0.012841 -In 10.25213 7.30473 1.477 -0.003837 0.001366 0.003812 -In 7.30911 1.44267 10.22579 0.002751 -0.00821 0.004737 -In 7.30473 10.25213 1.477 0.001366 -0.003837 0.003812 -In 10.25087 10.25087 4.3778 -0.000882 -0.000882 -0.002488 -In 10.24648 4.40631 10.22478 -0.002323 0.003745 0.007777 -In 4.40631 10.24648 10.22478 0.003745 -0.002323 0.007777 -In 7.30325 7.30325 4.3781 0.009155 0.009155 -0.002582 -In 7.30913 4.40591 7.33736 0.00429 0.006016 -0.005374 -In 4.40591 7.30913 7.33736 0.006016 0.00429 -0.005374 -In 1.43581 1.43581 10.23927 -0.000804 -0.000804 -0.001263 -In 1.4557 10.24019 1.43699 -0.002739 0.00159 0.004508 -In 10.24019 1.4557 1.43699 0.00159 -0.002739 0.004508 -In 1.45541 7.31784 4.41601 -0.00022 -0.002606 -0.000978 -In 1.43572 4.41425 7.32297 -0.00422 0.000912 0.005581 -In 7.31784 1.45541 4.41601 -0.002606 -0.00022 -0.000978 -In 4.41425 1.43572 7.32297 0.000912 -0.00422 0.005581 -In 7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 -In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 -In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 -In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 -In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 -In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 -In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 -In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 -In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 -P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 -P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 -P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 -P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 -P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 -P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 -P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 -P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 -P 5.87995 8.79117 -0.02305 0.003422 -0.000633 0.008268 -P 8.7642 5.8796 5.87759 0.004433 0.001904 -0.002884 -P 5.8796 8.7642 5.87759 0.001904 0.004433 -0.002884 -P 5.93181 5.93181 8.82426 -0.012194 -0.012194 -0.002836 -P 2.92368 8.77742 8.78141 0.006414 0.001663 0.002128 -P 8.77742 2.92368 8.78141 0.001663 0.006414 0.002128 -P 8.77701 8.77701 2.92799 0.002346 0.002346 -0.00358 -P 2.93349 11.70259 11.69279 0.003274 -0.004355 -0.001757 -P 11.70259 2.93349 11.69279 -0.004355 0.003274 -0.001757 -P 0.00249 0.00249 2.90634 -0.001347 -0.001347 0.005072 -P 2.91529 11.70149 5.87021 0.001871 0.001084 0.000846 -P 11.70149 2.91529 5.87021 0.001084 0.001871 0.000846 -P 2.91528 5.85509 11.69446 0.004792 -0.000564 -0.001414 -P 0.00364 5.84574 2.94881 -0.006041 -0.00067 -0.007713 -P 5.85509 2.91528 11.69446 -0.000564 0.004792 -0.001414 -P 5.84574 0.00364 2.94881 -0.00067 -0.006041 -0.007713 -P 2.93269 5.85568 5.86857 0.003405 -0.007163 0.00106 -P 5.85568 2.93269 5.86857 -0.007163 0.003405 0.00106 -P 5.84562 5.84562 2.90727 -0.00585 -0.00585 -0.00035 -P 2.92553 2.92553 8.78261 0.00148 0.00148 -0.007916 -P 2.92367 8.77888 2.92696 0.004546 0.003693 0.002843 -P 8.77888 2.92367 2.92696 0.003693 0.004546 0.002843 -P 2.92306 2.92306 2.92787 0.005888 0.005888 0.003695 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90573085 stress="-16.57399 0.01539 0.0105 0.01539 -16.57399 0.0105 0.0105 0.0105 -14.69776" pbc="T T T" -In 10.06623 10.06623 10.16781 0.009076 0.009076 0.002675 -In 10.06603 7.49041 7.39201 0.011648 -0.01038 0.006015 -In 7.49041 10.06603 7.39201 -0.01038 0.011648 0.006015 -In 7.49183 7.49183 10.16832 -0.008801 -0.008801 0.002262 -In 1.44316 10.24628 7.33654 0.00159 -0.003359 -0.013168 -In 1.44343 7.31051 10.2276 0.000423 -0.001335 0.008107 -In 10.24628 1.44316 7.33654 -0.003359 0.00159 -0.013168 -In 10.25017 7.30642 1.47439 0.001876 -0.000167 0.00484 -In 7.31051 1.44343 10.2276 -0.001335 0.000423 0.008107 -In 7.30642 10.25017 1.47439 -0.000167 0.001876 0.00484 -In 10.24966 10.24966 4.38044 0.001261 0.001261 -0.003261 -In 10.24593 4.40423 10.22694 -0.004513 0.00627 0.007907 -In 4.40423 10.24593 10.22694 0.00627 -0.004513 0.007907 -In 7.30499 7.30499 4.38091 0.006674 0.006674 -0.007868 -In 7.30999 4.40468 7.33508 0.006324 0.000799 -0.00206 -In 4.40468 7.30999 7.33508 0.000799 0.006324 -0.00206 -In 1.43735 1.43735 10.23971 -0.00361 -0.00361 0.002119 -In 1.45418 10.23994 1.43807 -0.003483 0.002514 0.008313 -In 10.23994 1.45418 1.43807 0.002514 -0.003483 0.008313 -In 1.45385 7.31784 4.41458 0.000824 -0.002685 0.004054 -In 1.43663 4.413 7.32217 -0.0038 -0.001757 0.004896 -In 7.31784 1.45385 4.41458 -0.002685 0.000824 0.004054 -In 4.413 1.43663 7.32217 -0.001757 -0.0038 0.004896 -In 7.3175 4.3946 1.44093 0.000576 0.002196 -0.004552 -In 4.3946 7.3175 1.44093 0.002196 0.000576 -0.004552 -In 10.23996 4.39452 4.41572 0.000235 -0.000914 -0.002687 -In 4.39452 10.23996 4.41572 -0.000914 0.000235 -0.002687 -In 4.41295 4.41295 10.24253 0.004774 0.004774 -0.010947 -In 1.45849 1.45849 4.39267 0.006789 0.006789 -0.00096 -In 1.45906 4.38905 1.4638 0.015523 -0.011759 -0.004821 -In 4.38905 1.45906 1.4638 -0.011759 0.015523 -0.004821 -In 4.38853 4.38853 4.39213 -0.007644 -0.007644 -0.003201 -P 11.63251 11.63251 8.81966 -0.008339 -0.008339 0.003255 -P 11.67557 8.76717 -0.02553 -0.016345 0.005541 0.00495 -P 8.76717 11.67557 -0.02553 0.005541 -0.016345 0.00495 -P 11.67529 8.79034 5.88009 -0.006865 -0.008732 -0.00358 -P 11.63123 5.92554 8.74359 -0.005532 -0.001714 -0.002842 -P 8.79034 11.67529 5.88009 -0.008732 -0.006865 -0.00358 -P 8.78942 5.88136 -0.02514 -0.004021 0.004897 0.002357 -P 5.92554 11.63123 8.74359 -0.001714 -0.005532 -0.002842 -P 5.88136 8.78942 -0.02514 0.004897 -0.004021 0.002357 -P 8.76653 5.88106 5.8799 0.007358 0.003339 -0.003187 -P 5.88106 8.76653 5.8799 0.003339 0.007358 -0.003187 -P 5.92665 5.92665 8.81929 -0.010021 -0.010021 0.002953 -P 2.92303 8.778 8.7815 0.010697 -0.002673 -0.002669 -P 8.778 2.92303 8.7815 -0.002673 0.010697 -0.002669 -P 8.77796 8.77796 2.9283 -0.005292 -0.005292 -0.003552 -P 2.9318 11.70157 11.694 0.003941 0.004 0.000905 -P 11.70157 2.9318 11.694 0.004 0.003941 0.000905 -P 0.00087 0.00087 2.90882 0.003448 0.003448 0.002551 -P 2.91612 11.70073 5.86889 0.00503 0.004722 0.000112 -P 11.70073 2.91612 5.86889 0.004722 0.00503 0.000112 -P 2.91641 5.85629 11.69587 0.001332 -0.008805 -0.002565 -P 0.0027 5.84673 2.94609 -0.012784 0.00565 -0.005462 -P 5.85629 2.91641 11.69587 -0.008805 0.001332 -0.002565 -P 5.84673 0.0027 2.94609 0.00565 -0.012784 -0.005462 -P 2.93167 5.85573 5.8675 -0.000407 -0.003907 -0.000802 -P 5.85573 2.93167 5.8675 -0.003907 -0.000407 -0.000802 -P 5.84676 5.84676 2.90884 -0.003955 -0.003955 0.011199 -P 2.92454 2.92454 8.78199 0.009768 0.009768 -0.005959 -P 2.92364 8.77893 2.92713 0.005136 0.004333 0.002185 -P 8.77893 2.92364 2.92713 0.004333 0.005136 0.002185 -P 2.92301 2.92301 2.9284 0.005042 0.005042 -0.003759 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90402076 stress="-16.23508 0.05304 0.05895 0.05304 -16.23508 0.05895 0.05895 0.05895 -14.92337" pbc="T T T" -In 10.07795 10.07795 10.15056 0.018621 0.018621 0.008546 -In 10.07714 7.4795 7.41036 0.026598 -0.014725 0.001078 -In 7.4795 10.07714 7.41036 -0.014725 0.026598 0.001078 -In 7.48041 7.48041 10.1495 -0.012495 -0.012495 0.014019 -In 1.44475 10.24537 7.33223 0.014578 -0.004265 -0.013233 -In 1.44494 7.31331 10.23122 0.017137 -0.009562 0.014221 -In 10.24537 1.44475 7.33223 -0.004265 0.014578 -0.013233 -In 10.24626 7.30982 1.46918 0.013775 -0.003663 0.00751 -In 7.31331 1.44494 10.23122 -0.009562 0.017137 0.014221 -In 7.30982 10.24626 1.46918 -0.003663 0.013775 0.00751 -In 10.24725 10.24725 4.38571 0.005893 0.005893 -0.005302 -In 10.24483 4.40007 10.23127 -0.009013 0.012248 0.007534 -In 4.40007 10.24483 10.23127 0.012248 -0.009013 0.007534 -In 7.30848 7.30848 4.38653 0.001306 0.001306 -0.019056 -In 7.31171 4.40223 7.33053 0.010449 -0.00898 0.005002 -In 4.40223 7.31171 7.33053 -0.00898 0.010449 0.005002 -In 1.44044 1.44044 10.2406 -0.009997 -0.009997 0.00931 -In 1.45114 10.23943 1.44021 -0.005243 0.004135 0.015708 -In 10.23943 1.45114 1.44021 0.004135 -0.005243 0.015708 -In 1.45072 7.31784 4.41173 0.002731 -0.002668 0.014432 -In 1.43847 4.4105 7.32059 -0.003532 -0.006434 0.003475 -In 7.31784 1.45072 4.41173 -0.002668 0.002731 0.014432 -In 4.4105 1.43847 7.32059 -0.006434 -0.003532 0.003475 -In 7.31822 4.39743 1.44356 0.00163 0.003648 -0.010022 -In 4.39743 7.31822 1.44356 0.003648 0.00163 -0.010022 -In 10.24071 4.39735 4.41276 -0.005157 0.000413 0.004384 -In 4.39735 10.24071 4.41276 0.000413 -0.005157 0.004384 -In 4.40945 4.40945 10.24366 0.003955 0.003955 -0.009002 -In 1.45805 1.45805 4.39384 0.006599 0.006599 -0.011837 -In 1.45677 4.38947 1.46336 0.039256 -0.020955 -0.008654 -In 4.38947 1.45677 1.46336 -0.020955 0.039256 -0.008654 -In 4.38847 4.38847 4.39387 -0.003993 -0.003993 -0.021943 -P 11.64404 11.64404 8.80891 -0.025244 -0.025244 0.027894 -P 11.67415 8.77116 -0.02892 -0.038203 0.011303 -0.004301 -P 8.77116 11.67415 -0.02892 0.011303 -0.038203 -0.004301 -P 11.67288 8.78842 5.88357 -0.014974 -0.036116 0.007985 -P 11.64285 5.91419 8.75456 -0.027895 0.01256 -0.021728 -P 8.78842 11.67288 5.88357 -0.036116 -0.014974 0.007985 -P 8.7859 5.88419 -0.02933 -0.011119 0.007433 -0.009491 -P 5.91419 11.64285 8.75456 0.01256 -0.027895 -0.021728 -P 5.88419 8.7859 -0.02933 0.007433 -0.011119 -0.009491 -P 8.77119 5.88399 5.88452 0.013513 0.005921 -0.003801 -P 5.88399 8.77119 5.88452 0.005921 0.013513 -0.003801 -P 5.91633 5.91633 8.80936 -0.006816 -0.006816 0.013756 -P 2.92174 8.77916 8.78168 0.019229 -0.011295 -0.01227 -P 8.77916 2.92174 8.78168 -0.011295 0.019229 -0.01227 -P 8.77985 8.77985 2.92892 -0.020569 -0.020569 -0.003614 -P 2.92841 11.69953 11.69642 0.005289 0.020935 0.006201 -P 11.69953 2.92841 11.69642 0.020935 0.005289 0.006201 -P -0.00236 -0.00236 2.91379 0.013153 0.013153 -0.002428 -P 2.91779 11.69921 5.86627 0.011324 0.01213 -0.001373 -P 11.69921 2.91779 5.86627 0.01213 0.011324 -0.001373 -P 2.91867 5.8587 11.69869 -0.005645 -0.025409 -0.004926 -P 0.00081 5.84871 2.94066 -0.026239 0.018285 -0.001023 -P 5.8587 2.91867 11.69869 -0.025409 -0.005645 -0.004926 -P 5.84871 0.00081 2.94066 0.018285 -0.026239 -0.001023 -P 2.92963 5.85583 5.86537 -0.00795 0.002515 -0.004538 -P 5.85583 2.92963 5.86537 0.002515 -0.00795 -0.004538 -P 5.84904 5.84904 2.91198 -0.000258 -0.000258 0.034308 -P 2.92256 2.92256 8.78076 0.026552 0.026552 -0.002163 -P 2.92357 8.77903 2.92745 0.006324 0.005629 0.000872 -P 8.77903 2.92357 2.92745 0.005629 0.006324 0.000872 -P 2.92292 2.92292 2.92945 0.003352 0.003352 -0.018574 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90515119 stress="-16.4028 0.03432 0.03473 0.03432 -16.4028 0.03474 0.03473 0.03474 -14.81075" pbc="T T T" -In 10.07212 10.07212 10.15914 0.014282 0.014282 0.005576 -In 10.07162 7.48493 7.40124 0.019575 -0.01289 0.003645 -In 7.48493 10.07162 7.40124 -0.01289 0.019575 0.003645 -In 7.48609 7.48609 10.15886 -0.011001 -0.011001 0.008049 -In 1.44396 10.24582 7.33438 0.008256 -0.003771 -0.013407 -In 1.44419 7.31192 10.22942 0.008948 -0.00544 0.011343 -In 10.24582 1.44396 7.33438 -0.003771 0.008256 -0.013407 -In 10.2482 7.30813 1.47177 0.007718 -0.001777 0.005986 -In 7.31192 1.44419 10.22942 -0.00544 0.008948 0.011343 -In 7.30813 10.2482 1.47177 -0.001777 0.007718 0.005986 -In 10.24845 10.24845 4.38309 0.003511 0.003511 -0.004172 -In 10.24537 4.40214 10.22912 -0.006767 0.009064 0.007887 -In 4.40214 10.24537 10.22912 0.009064 -0.006767 0.007887 -In 7.30675 7.30675 4.38374 0.004122 0.004122 -0.013272 -In 7.31085 4.40345 7.33279 0.008401 -0.004291 0.001328 -In 4.40345 7.31085 7.33279 -0.004291 0.008401 0.001328 -In 1.4389 1.4389 10.24016 -0.006621 -0.006621 0.005646 -In 1.45265 10.23968 1.43914 -0.004398 0.003375 0.012126 -In 10.23968 1.45265 1.43914 0.003375 -0.004398 0.012126 -In 1.45228 7.31784 4.41315 0.001725 -0.002714 0.009122 -In 1.43756 4.41174 7.32138 -0.003545 -0.004258 0.004213 -In 7.31784 1.45228 4.41315 -0.002714 0.001725 0.009122 -In 4.41174 1.43756 7.32138 -0.004258 -0.003545 0.004213 -In 7.31786 4.39602 1.44225 0.001075 0.00297 -0.007169 -In 4.39602 7.31786 1.44225 0.00297 0.001075 -0.007169 -In 10.24034 4.39594 4.41423 -0.002414 -0.000198 0.000719 -In 4.39594 10.24034 4.41423 -0.000198 -0.002414 0.000719 -In 4.41119 4.41119 10.24309 0.004176 0.004176 -0.009973 -In 1.45827 1.45827 4.39326 0.006691 0.006691 -0.00641 -In 1.4579 4.38926 1.46358 0.02738 -0.016369 -0.006751 -In 4.38926 1.4579 1.46358 -0.016369 0.02738 -0.006751 -In 4.3885 4.3885 4.39301 -0.00582 -0.00582 -0.012569 -P 11.6383 11.6383 8.81425 -0.017005 -0.017005 0.01579 -P 11.67485 8.76918 -0.02724 -0.027402 0.008374 0.000272 -P 8.76918 11.67485 -0.02724 0.008374 -0.027402 0.000272 -P 11.67408 8.78938 5.88184 -0.011035 -0.022445 0.002265 -P 11.63707 5.91983 8.74911 -0.01694 0.005618 -0.012492 -P 8.78938 11.67408 5.88184 -0.022445 -0.011035 0.002265 -P 8.78765 5.88278 -0.02725 -0.00754 0.006255 -0.003602 -P 5.91983 11.63707 8.74911 0.005618 -0.01694 -0.012492 -P 5.88278 8.78765 -0.02725 0.006255 -0.00754 -0.003602 -P 8.76887 5.88253 5.88222 0.010403 0.0047 -0.003475 -P 5.88253 8.76887 5.88222 0.0047 0.010403 -0.003475 -P 5.92146 5.92146 8.8143 -0.008228 -0.008228 0.008524 -P 2.92238 8.77858 8.78159 0.014981 -0.007012 -0.007486 -P 8.77858 2.92238 8.78159 -0.007012 0.014981 -0.007486 -P 8.77891 8.77891 2.92861 -0.01297 -0.01297 -0.00356 -P 2.9301 11.70055 11.69522 0.004619 0.012468 0.003579 -P 11.70055 2.9301 11.69522 0.012468 0.004619 0.003579 -P -0.00075 -0.00075 2.91132 0.008297 0.008297 4.4e-5 -P 2.91696 11.69997 5.86757 0.008191 0.008422 -0.000633 -P 11.69997 2.91696 5.86757 0.008422 0.008191 -0.000633 -P 2.91755 5.8575 11.69729 -0.00217 -0.017127 -0.003733 -P 0.00175 5.84772 2.94336 -0.019558 0.011999 -0.003216 -P 5.8575 2.91755 11.69729 -0.017127 -0.00217 -0.003733 -P 5.84772 0.00175 2.94336 0.011999 -0.019558 -0.003216 -P 2.93065 5.85578 5.86643 -0.004213 -0.000668 -0.002679 -P 5.85578 2.93065 5.86643 -0.000668 -0.004213 -0.002679 -P 5.84791 5.84791 2.91042 -0.002072 -0.002072 0.022814 -P 2.92354 2.92354 8.78137 0.018166 0.018166 -0.004024 -P 2.9236 8.77898 2.92729 0.00573 0.004982 0.001531 -P 8.77898 2.9236 2.92729 0.004982 0.00573 0.001531 -P 2.92297 2.92297 2.92893 0.004186 0.004186 -0.011206 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.85053669 stress="-19.87936 -0.19869 0.16567 -0.19869 -19.87936 0.16567 0.16567 0.16567 -14.72939" pbc="T T T" -In 9.97264 9.97264 10.23106 0.036217 0.036217 0.02123 -In 9.97212 7.59017 7.32977 0.044047 -0.080856 -0.003196 -In 7.59017 9.97212 7.32977 -0.080856 0.044047 -0.003196 -In 7.59129 7.59129 10.23185 -0.078194 -0.078194 0.008196 -In 1.42218 10.24653 7.33918 0.039026 -0.026153 0.021189 -In 1.42246 7.31666 10.22187 0.035308 -0.013117 -0.017161 -In 10.24653 1.42218 7.33918 -0.026153 0.039026 0.021189 -In 10.26449 7.29793 1.4992 -0.030799 -0.019441 -0.006638 -In 7.31666 1.42246 10.22187 -0.013117 0.035308 -0.017161 -In 7.29793 10.26449 1.4992 -0.019441 -0.030799 -0.006638 -In 10.2519 10.2519 4.36744 0.061654 0.061654 -0.084461 -In 10.24542 4.41728 10.22211 -0.020939 0.041205 -0.012291 -In 4.41728 10.24542 10.22211 0.041205 -0.020939 -0.012291 -In 7.31049 7.31049 4.36697 -0.094713 -0.094713 -0.07617 -In 7.31703 4.41708 7.33894 -0.020688 0.055682 0.026327 -In 4.41708 7.31703 7.33894 0.055682 -0.020688 0.026327 -In 1.38475 1.38475 10.23465 0.109703 0.109703 -0.03822 -In 1.44498 10.24493 1.44541 0.076276 -0.030738 -0.023691 -In 10.24493 1.44498 1.44541 -0.030738 0.076276 -0.023691 -In 1.4521 7.32528 4.40936 0.054753 -0.06858 0.019491 -In 1.39355 4.44786 7.33686 0.106207 -0.036365 0.023954 -In 7.32528 1.4521 4.40936 -0.06858 0.054753 0.019491 -In 4.44786 1.39355 7.33686 -0.036365 0.106207 0.023954 -In 7.31426 4.39718 1.44155 -0.001867 -0.013245 -0.00933 -In 4.39718 7.31426 1.44155 -0.013245 -0.001867 -0.00933 -In 10.24129 4.3883 4.41375 -0.008004 0.03357 -0.019741 -In 4.3883 10.24129 4.41375 0.03357 -0.008004 -0.019741 -In 4.44655 4.44655 10.22516 -0.067712 -0.067712 -0.058433 -In 1.46918 1.46918 4.39617 0.016123 0.016123 0.056969 -In 1.46482 4.37922 1.45109 0.037917 0.034239 -0.028804 -In 4.37922 1.46482 1.45109 0.034239 0.037917 -0.028804 -In 4.38291 4.38291 4.40248 0.012042 0.012042 0.02617 -P 11.55246 11.55246 8.84495 0.064955 0.064955 -0.009216 -P 11.67222 8.75915 11.70621 0.036309 0.015358 -0.002024 -P 8.75915 11.67222 11.70621 0.015358 0.036309 -0.002024 -P 11.67264 8.80025 5.8553 0.055136 -0.007688 0.033255 -P 11.55361 6.00523 8.71729 0.07216 -0.109037 0.013352 -P 8.80025 11.67264 5.8553 -0.007688 0.055136 0.033255 -P 8.80019 5.88614 11.70596 0.021023 -0.057814 -0.004819 -P 6.00523 11.55361 8.71729 -0.109037 0.07216 0.013352 -P 5.88614 8.80019 11.70596 -0.057814 0.021023 -0.004819 -P 8.76013 5.88645 5.85569 0.026494 -0.084263 0.030319 -P 5.88645 8.76013 5.85569 -0.084263 0.026494 0.030319 -P 6.00409 6.00409 8.84405 -0.100858 -0.100858 -0.019685 -P 2.92242 8.78 8.78065 -0.023089 0.018225 -0.00459 -P 8.78 2.92242 8.78065 0.018225 -0.023089 -0.00459 -P 8.78013 8.78013 2.92777 0.013988 0.013988 -0.041911 -P 2.92892 11.69295 11.69266 -0.002268 0.008268 -0.071199 -P 11.69295 2.92892 11.69266 0.008268 -0.002268 -0.071199 -P 0.01412 0.01412 2.91191 -0.034113 -0.034113 0.042398 -P 2.91665 11.69289 5.87279 -0.044531 0.048153 0.058495 -P 11.69289 2.91665 5.87279 0.048153 -0.044531 0.058495 -P 2.9166 5.86523 11.68749 -0.026959 -0.049983 -0.065238 -P 0.01698 5.8348 2.94626 -0.004338 -0.031047 0.050925 -P 5.86523 2.9166 11.68749 -0.049983 -0.026959 -0.065238 -P 5.8348 0.01698 2.94626 -0.031047 -0.004338 0.050925 -P 2.93122 5.86518 5.87205 -0.034857 -0.043003 0.066304 -P 5.86518 2.93122 5.87205 -0.043003 -0.034857 0.066304 -P 5.83819 5.83819 2.91184 0.024479 0.024479 0.014273 -P 2.9088 2.9088 8.78403 0.057063 0.057063 0.006565 -P 2.92343 8.77914 2.92305 0.002426 0.017538 -0.005212 -P 8.77914 2.92343 2.92305 0.017538 0.002426 -0.005212 -P 2.92755 2.92755 2.92411 -0.010285 -0.010285 0.012935 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512979 stress="-16.32838 0.03225 0.03289 0.03225 -16.32838 0.03289 0.03289 0.03289 -14.85347" pbc="T T T" -In 10.07474 10.07474 10.15583 0.013538 0.013538 0.005421 -In 10.07423 7.48249 7.40496 0.01871 -0.012744 0.002167 -In 7.48249 10.07423 7.40496 -0.012744 0.01871 0.002167 -In 7.48359 7.48359 10.15528 -0.011244 -0.011244 0.008172 -In 1.44445 10.24557 7.33324 0.008221 -0.004266 -0.011357 -In 1.44467 7.31236 10.23037 0.00892 -0.005573 0.010307 -In 10.24557 1.44445 7.33324 -0.004266 0.008221 -0.011357 -In 10.24758 7.30877 1.47086 0.006692 -0.002061 0.005134 -In 7.31236 1.44467 10.23037 -0.005573 0.00892 0.010307 -In 7.30877 10.24758 1.47086 -0.002061 0.006692 0.005134 -In 10.24804 10.24804 4.38405 0.002758 0.002758 -0.004074 -In 10.24502 4.4015 10.23014 -0.006544 0.009276 0.006858 -In 4.4015 10.24502 10.23014 0.009276 -0.006544 0.006858 -In 7.30752 7.30752 4.38458 0.002358 0.002358 -0.011367 -In 7.31137 4.40288 7.33191 0.006902 -0.003236 0.000897 -In 4.40288 7.31137 7.33191 -0.003236 0.006902 0.000897 -In 1.43938 1.43938 10.24045 -0.006299 -0.006299 0.004045 -In 1.45196 10.23965 1.43982 -0.003519 0.002895 0.010593 -In 10.23965 1.45196 1.43982 0.002895 -0.003519 0.010593 -In 1.45169 7.31778 4.41277 0.001651 -0.002781 0.008564 -In 1.43785 4.41116 7.32115 -0.002548 -0.003139 0.004166 -In 7.31778 1.45169 4.41277 -0.002781 0.001651 0.008564 -In 4.41116 1.43785 7.32115 -0.003139 -0.002548 0.004166 -In 7.31803 4.39664 1.44263 -0.000204 0.003058 -0.007002 -In 4.39664 7.31803 1.44263 0.003058 -0.000204 -0.007002 -In 10.24043 4.3965 4.41366 -0.00285 0.000738 0.0021 -In 4.3965 10.24043 4.41366 0.000738 -0.00285 0.0021 -In 4.41058 4.41058 10.24312 0.003961 0.003961 -0.008734 -In 1.45832 1.45832 4.39336 0.006595 0.006595 -0.007147 -In 1.45801 4.38901 1.46335 0.025544 -0.013356 -0.004831 -In 4.38901 1.45801 1.46335 -0.013356 0.025544 -0.004831 -In 4.38837 4.38837 4.3931 -0.00445 -0.00445 -0.01268 -P 11.64025 11.64025 8.81244 -0.016655 -0.016655 0.014986 -P 11.67401 8.77014 -0.02791 -0.025564 0.008114 -0.00132 -P 8.77014 11.67401 -0.02791 0.008114 -0.025564 -0.00132 -P 11.67338 8.78854 5.88258 -0.010745 -0.023204 0.003799 -P 11.63903 5.91769 8.75103 -0.016708 0.006877 -0.01192 -P 8.78854 11.67338 5.88258 -0.023204 -0.010745 0.003799 -P 8.78679 5.88347 -0.02815 -0.007746 0.006637 -0.003985 -P 5.91769 11.63903 8.75103 0.006877 -0.016708 -0.01192 -P 5.88347 8.78679 -0.02815 0.006637 -0.007746 -0.003985 -P 8.77001 5.88321 5.88307 0.009178 0.005313 -0.002796 -P 5.88321 8.77001 5.88307 0.005313 0.009178 -0.002796 -P 5.91924 5.91924 8.8125 -0.006255 -0.006255 0.007293 -P 2.92243 8.77867 8.78148 0.013121 -0.006756 -0.006509 -P 8.77867 2.92243 8.78148 -0.006756 0.013121 -0.006509 -P 8.77902 8.77902 2.92866 -0.012591 -0.012591 -0.004077 -P 2.92952 11.7004 11.69577 0.003962 0.012502 0.004249 -P 11.7004 2.92952 11.69577 0.012502 0.003962 0.004249 -P -0.00123 -0.00123 2.91231 0.009288 0.009288 0.000861 -P 2.91746 11.69984 5.86704 0.007815 0.00916 -0.002075 -P 11.69984 2.91746 5.86704 0.00916 0.007815 -0.002075 -P 2.91795 5.85763 11.69778 -0.00131 -0.017746 -0.003393 -P 0.00098 5.84836 2.94222 -0.015252 0.009828 -0.002951 -P 5.85763 2.91795 11.69778 -0.017746 -0.00131 -0.003393 -P 5.84836 0.00098 2.94222 0.009828 -0.015252 -0.002951 -P 2.93016 5.85579 5.86595 -0.004597 -0.000531 -0.002662 -P 5.85579 2.93016 5.86595 -0.000531 -0.004597 -0.002662 -P 5.84832 5.84832 2.91151 -0.001319 -0.001319 0.021868 -P 2.92352 2.92352 8.78105 0.017191 0.017191 -0.001806 -P 2.92371 8.7791 2.92739 0.004423 0.003523 0.001061 -P 8.7791 2.92371 2.92739 0.003523 0.004423 0.001061 -P 2.92303 2.92303 2.92891 0.003044 0.003044 -0.010947 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90483572 stress="-16.11631 0.02606 0.02693 0.02606 -16.11631 0.02693 0.02693 0.02693 -15.00016" pbc="T T T" -In 10.08261 10.08261 10.14588 0.010927 0.010927 0.004544 -In 10.08205 7.47519 7.41613 0.015905 -0.012161 -0.001169 -In 7.47519 10.08205 7.41613 -0.012161 0.015905 -0.001169 -In 7.4761 7.4761 10.14454 -0.011792 -0.011792 0.007254 -In 1.4459 10.2448 7.32985 0.008274 -0.005866 -0.005641 -In 1.44613 7.3137 10.23323 0.008892 -0.005725 0.007403 -In 10.2448 1.4459 7.32985 -0.005866 0.008274 -0.005641 -In 10.24572 7.31069 1.46811 0.003346 -0.002708 0.002167 -In 7.3137 1.44613 10.23323 -0.005725 0.008892 0.007403 -In 7.31069 10.24572 1.46811 -0.002708 0.003346 0.002167 -In 10.24682 10.24682 4.38694 0.000441 0.000441 -0.003421 -In 10.24395 4.39957 10.2332 -0.006047 0.009789 0.003911 -In 4.39957 10.24395 10.2332 0.009789 -0.006047 0.003911 -In 7.30986 7.30986 4.38712 -0.002705 -0.002705 -0.005104 -In 7.31291 4.40115 7.32928 0.002508 -0.000188 -0.00071 -In 4.40115 7.31291 7.32928 -0.000188 0.002508 -0.00071 -In 1.44082 1.44082 10.24132 -0.005235 -0.005235 -0.000731 -In 1.44987 10.23955 1.44184 -0.001382 0.001254 0.006209 -In 10.23955 1.44987 1.44184 0.001254 -0.001382 0.006209 -In 1.44993 7.31762 4.41162 0.000852 -0.002788 0.006546 -In 1.43872 4.4094 7.32046 0.000278 0.000403 0.004006 -In 7.31762 1.44993 4.41162 -0.002788 0.000852 0.006546 -In 4.4094 1.43872 7.32046 0.000403 0.000278 0.004006 -In 7.31852 4.39851 1.44377 -0.003844 0.003759 -0.006293 -In 4.39851 7.31852 1.44377 0.003759 -0.003844 -0.006293 -In 10.24073 4.39818 4.41193 -0.004177 0.004098 0.005881 -In 4.39818 10.24073 4.41193 0.004098 -0.004177 0.005881 -In 4.40875 4.40875 10.24318 0.003313 0.003313 -0.004786 -In 1.45847 1.45847 4.39366 0.0062 0.0062 -0.009386 -In 1.45832 4.38826 1.46267 0.019789 -0.004252 0.000919 -In 4.38826 1.45832 1.46267 -0.004252 0.019789 0.000919 -In 4.38798 4.38798 4.39337 -0.000357 -0.000357 -0.012804 -P 11.64608 11.64608 8.80699 -0.015318 -0.015318 0.012384 -P 11.67149 8.77303 -0.02991 -0.019898 0.007535 -0.006173 -P 8.77303 11.67149 -0.02991 0.007535 -0.019898 -0.006173 -P 11.67126 8.78602 5.88479 -0.009671 -0.025616 0.008502 -P 11.64493 5.91126 8.75681 -0.015715 0.010394 -0.009989 -P 8.78602 11.67126 5.88479 -0.025616 -0.009671 0.008502 -P 8.78423 5.88554 -0.03087 -0.008527 0.007587 -0.005184 -P 5.91126 11.64493 8.75681 0.010394 -0.015715 -0.009989 -P 5.88554 8.78423 -0.03087 0.007587 -0.008527 -0.005184 -P 8.77343 5.88525 5.88561 0.005708 0.006933 -0.000671 -P 5.88525 8.77343 5.88561 0.006933 0.005708 -0.000671 -P 5.91258 5.91258 8.80709 -0.000505 -0.000505 0.003379 -P 2.92258 8.77894 8.78113 0.007546 -0.00596 -0.003562 -P 8.77894 2.92258 8.78113 -0.00596 0.007546 -0.003562 -P 8.77935 8.77935 2.92882 -0.011438 -0.011438 -0.005628 -P 2.92778 11.69995 11.69743 0.002067 0.012698 0.006223 -P 11.69995 2.92778 11.69743 0.012698 0.002067 0.006223 -P -0.00265 -0.00265 2.91527 0.012293 0.012293 0.003313 -P 2.91895 11.69945 5.86543 0.006611 0.011468 -0.006339 -P 11.69945 2.91895 5.86543 0.011468 0.006611 -0.006339 -P 2.91916 5.85802 11.69923 0.001191 -0.01967 -0.002421 -P -0.00135 5.85028 2.93878 -0.002308 0.003256 -0.002083 -P 5.85802 2.91916 11.69923 -0.01967 0.001191 -0.002421 -P 5.85028 -0.00135 2.93878 0.003256 -0.002308 -0.002083 -P 2.92868 5.85581 5.86452 -0.005692 -0.000206 -0.002573 -P 5.85581 2.92868 5.86452 -0.000206 -0.005692 -0.002573 -P 5.84955 5.84955 2.91478 0.000894 0.000894 0.01898 -P 2.92345 2.92345 8.78007 0.014236 0.014236 0.004897 -P 2.92402 8.77947 2.92768 0.000506 -0.000816 -0.000338 -P 8.77947 2.92402 2.92768 -0.000816 0.000506 -0.000338 -P 2.92324 2.92324 2.92885 -0.000383 -0.000383 -0.010134 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.86765371 stress="-19.74903 -0.06679 0.12854 -0.06679 -19.74903 0.12854 0.12854 0.12854 -14.72469" pbc="T T T" -In 9.97505 9.97505 10.23229 0.045835 0.045835 0.01269 -In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 -In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 -In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 -In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 -In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 -In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 -In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 -In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 -In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 -In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 -In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 -In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 -In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 -In 7.31621 4.41845 7.34051 -0.016397 0.032486 0.022298 -In 4.41845 7.31621 7.34051 0.032486 -0.016397 0.022298 -In 1.39133 1.39133 10.23235 0.078942 0.078942 -0.038385 -In 1.44958 10.2431 1.44397 0.044101 0.00472 -0.015514 -In 10.2431 1.44958 1.44397 0.00472 0.044101 -0.015514 -In 1.45618 7.3225 4.41066 0.02776 -0.059937 0.019773 -In 1.40073 4.44338 7.33929 0.052622 -0.019351 0.008593 -In 7.3225 1.45618 4.41066 -0.059937 0.02776 0.019773 -In 4.44338 1.40073 7.33929 -0.019351 0.052622 0.008593 -In 7.31412 4.39496 1.44054 -0.011712 -0.009605 -0.011298 -In 4.39496 7.31412 1.44054 -0.009605 -0.011712 -0.011298 -In 10.24038 4.38783 4.41331 0.022551 0.018366 0.002689 -In 4.38783 10.24038 4.41331 0.018366 0.022551 0.002689 -In 4.44024 4.44024 10.22091 -0.021987 -0.021987 -0.022745 -In 1.47042 1.47042 4.39934 -0.004683 -0.004683 0.038504 -In 1.46685 4.38024 1.44887 0.011616 0.021112 -0.011921 -In 4.38024 1.46685 1.44887 0.021112 0.011616 -0.011921 -In 4.38305 4.38305 4.40454 0.009336 0.009336 0.019891 -P 11.55601 11.55601 8.8445 0.063548 0.063548 -0.003715 -P 11.67411 8.75985 11.70622 0.029102 -0.008021 -0.001174 -P 8.75985 11.67411 11.70622 -0.008021 0.029102 -0.001174 -P 11.67559 8.79981 5.85701 0.031474 -0.006013 0.00733 -P 11.55765 5.99897 8.71806 0.070755 -0.08218 0.00418 -P 8.79981 11.67559 5.85701 -0.006013 0.031474 0.00733 -P 8.8013 5.88282 11.7058 0.000364 -0.03675 -0.00313 -P 5.99897 11.55765 8.71806 -0.08218 0.070755 0.00418 -P 5.88282 8.8013 11.7058 -0.03675 0.000364 -0.00313 -P 8.76152 5.88172 5.85727 -0.004201 -0.03964 0.00511 -P 5.88172 8.76152 5.85727 -0.03964 -0.004201 0.00511 -P 5.99817 5.99817 8.84294 -0.078398 -0.078398 0.007787 -P 2.9227 8.78094 8.7804 -0.009993 -0.003637 0.000547 -P 8.78094 2.9227 8.7804 -0.003637 -0.009993 0.000547 -P 8.78085 8.78085 2.92555 -0.004853 -0.004853 -0.009261 -P 2.93014 11.69303 11.68833 9.0e-6 0.01994 -0.043359 -P 11.69303 2.93014 11.68833 0.01994 9.0e-6 -0.043359 -P 0.01382 0.01382 2.91257 -0.005985 -0.005985 0.00394 -P 2.91538 11.69476 5.87581 -0.018313 0.035808 0.045008 -P 11.69476 2.91538 5.87581 0.035808 -0.018313 0.045008 -P 2.91628 5.86297 11.68402 -0.01034 -0.036207 -0.049093 -P 0.01657 5.8331 2.94822 0.00625 -0.013758 0.027739 -P 5.86297 2.91628 11.68402 -0.036207 -0.01034 -0.049093 -P 5.8331 0.01657 2.94822 -0.013758 0.00625 0.027739 -P 2.93087 5.86293 5.87642 -0.011581 -0.029563 0.043486 -P 5.86293 2.93087 5.87642 -0.029563 -0.011581 0.043486 -P 5.83784 5.83784 2.91096 0.0053 0.0053 -0.001863 -P 2.91462 2.91462 8.78317 0.010952 0.010952 0.010319 -P 2.92436 8.78003 2.92368 -0.000685 -0.005087 -0.005173 -P 8.78003 2.92436 2.92368 -0.005087 -0.000685 -0.005173 -P 2.92699 2.92699 2.92539 6.0e-6 6.0e-6 -0.001063 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87856975 stress="-19.49782 0.15223 0.07519 0.15223 -19.49782 0.07519 0.07519 0.07519 -14.6799" pbc="T T T" -In 9.9791 9.9791 10.23436 0.062151 0.062151 -0.001771 -In 9.9796 7.57756 7.32899 0.078643 -0.073934 0.004074 -In 7.57756 9.9796 7.32899 -0.073934 0.078643 0.004074 -In 7.57933 7.57933 10.23344 -0.085151 -0.085151 0.002818 -In 1.42885 10.24245 7.3427 -0.022233 0.032747 0.014852 -In 1.42867 7.31547 10.21888 -0.030355 -0.000945 -0.019739 -In 10.24245 1.42885 7.3427 0.032747 -0.022233 0.014852 -In 10.259 7.29637 1.49811 0.056664 -0.022889 -0.009654 -In 7.31547 1.42867 10.21888 -0.000945 -0.030355 -0.019739 -In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 -In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 -In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 -In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 -In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 -In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 -In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 -In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 -In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 -In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 -In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 -In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 -In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 -In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 -In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 -In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 -In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 -In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 -In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 -In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 -In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 -In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 -In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 -P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 -P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 -P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 -P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 -P 11.56444 5.98843 8.71935 0.068645 -0.037 -0.011263 -P 8.79905 11.68055 5.85989 -0.00398 -0.007568 -0.035504 -P 8.80316 5.87723 11.70553 -0.034615 -0.001157 0.000247 -P 5.98843 11.56444 8.71935 -0.037 0.068645 -0.011263 -P 5.87723 8.80316 11.70553 -0.001157 -0.034615 0.000247 -P 8.76386 5.87376 5.85994 -0.054627 0.033919 -0.035856 -P 5.87376 8.76386 5.85994 0.033919 -0.054627 -0.035856 -P 5.98821 5.98821 8.84108 -0.040809 -0.040809 0.054296 -P 2.92319 8.78251 8.77998 0.012373 -0.040828 0.00957 -P 8.78251 2.92319 8.77998 -0.040828 0.012373 0.00957 -P 8.78205 8.78205 2.92182 -0.035968 -0.035968 0.044828 -P 2.93218 11.69317 11.68106 0.003389 0.039587 0.003388 -P 11.69317 2.93218 11.68106 0.039587 0.003389 0.003388 -P 0.01331 0.01331 2.91368 0.041872 0.041872 -0.060115 -P 2.91324 11.69792 5.88087 0.025332 0.015655 0.022983 -P 11.69792 2.91324 5.88087 0.015655 0.025332 0.022983 -P 2.91574 5.85917 11.67819 0.017939 -0.013133 -0.022157 -P 0.01588 5.83025 2.95152 0.024384 0.01523 -0.011005 -P 5.85917 2.91574 11.67819 -0.013133 0.017939 -0.022157 -P 5.83025 0.01588 2.95152 0.01523 0.024384 -0.011005 -P 2.93027 5.85913 5.88377 0.027815 -0.00617 0.004433 -P 5.85913 2.93027 5.88377 -0.00617 0.027815 0.004433 -P 5.83724 5.83724 2.90948 -0.027733 -0.027733 -0.029713 -P 2.92443 2.92443 8.78173 -0.072892 -0.072892 0.013408 -P 2.92594 8.78152 2.92475 -0.006042 -0.043512 -0.005056 -P 8.78152 2.92594 2.92475 -0.043512 -0.006042 -0.005056 -P 2.92605 2.92605 2.92754 0.017355 0.017355 -0.024689 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89025173 stress="-19.18089 0.06042 -0.01857 0.06042 -19.18089 -0.01857 -0.01857 -0.01857 -14.59611" pbc="T T T" -In 9.98538 9.98538 10.23513 0.058272 0.058272 -0.003421 -In 9.98735 7.56875 7.32907 0.068687 -0.062868 0.002521 -In 7.56875 9.98735 7.32907 -0.062868 0.068687 0.002521 -In 7.56989 7.56989 10.23407 -0.067972 -0.067972 0.00124 -In 1.42905 10.24372 7.34474 -0.013385 0.010048 0.003897 -In 1.42815 7.31508 10.21663 -0.008266 -0.010202 -0.003543 -In 10.24372 1.42905 7.34474 0.010048 -0.013385 0.003897 -In 10.26162 7.29428 1.4971 0.017676 -0.008182 0.002247 -In 7.31508 1.42815 10.21663 -0.010202 -0.008266 -0.003543 -In 7.29428 10.26162 1.4971 -0.008182 0.017676 0.002247 -In 10.25992 10.25992 4.35944 0.00151 0.00151 0.017094 -In 10.24206 4.42036 10.21731 0.012336 -0.004637 -0.005299 -In 4.42036 10.24206 10.21731 -0.004637 0.012336 -0.005299 -In 7.29839 7.29839 4.36016 0.002201 0.002201 0.012429 -In 7.31356 4.42125 7.34542 -0.005268 -0.006621 0.005787 -In 4.42125 7.31356 7.34542 -0.006621 -0.005268 0.005787 -In 1.40924 1.40924 10.224 0.004031 0.004031 -0.004716 -In 1.45996 10.24335 1.44028 0.000124 0.031802 -0.007072 -In 10.24335 1.45996 1.44028 0.031802 0.000124 -0.007072 -In 1.46472 7.31249 4.41529 -0.008891 -0.013741 0.011961 -In 1.41511 4.43332 7.34377 -0.022608 0.007489 -0.016624 -In 7.31249 1.46472 4.41529 -0.013741 -0.008891 0.011961 -In 4.43332 1.41511 7.34377 0.007489 -0.022608 -0.016624 -In 7.31173 4.38936 1.43705 -0.024361 -0.0103 -0.010377 -In 4.38936 7.31173 1.43705 -0.0103 -0.024361 -0.010377 -In 10.24353 4.38622 4.41515 0.032653 -0.014649 0.020301 -In 4.38622 10.24353 4.41515 -0.014649 0.032653 0.020301 -In 4.42952 4.42952 10.21398 0.032582 0.032582 0.040344 -In 1.47055 1.47055 4.40755 -0.009167 -0.009167 -0.017004 -In 1.46937 4.38262 1.44472 -0.013075 -0.004985 0.013664 -In 4.38262 1.46937 1.44472 -0.004985 -0.013075 0.013664 -In 4.38374 4.38374 4.4102 -0.003411 -0.003411 -0.012859 -P 11.56899 11.56899 8.84378 0.038789 0.038789 0.019269 -P 11.67991 8.75811 11.70626 0.010338 -0.016693 0.000296 -P 8.75811 11.67991 11.70626 -0.016693 0.010338 0.000296 -P 11.68216 8.79844 5.85855 -0.001016 0.000476 -0.019059 -P 11.57238 5.98117 8.71909 0.034736 -0.00768 -0.018926 -P 8.79844 11.68216 5.85855 0.000476 -0.001016 -0.019059 -P 8.80145 5.87473 11.70543 -0.015084 0.009816 0.000625 -P 5.98117 11.57238 8.71909 -0.00768 0.034736 -0.018926 -P 5.87473 8.80145 11.70543 0.009816 -0.015084 0.000625 -P 8.7609 5.87277 5.85848 -0.031149 0.021939 -0.016777 -P 5.87277 8.7609 5.85848 0.021939 -0.031149 -0.016777 -P 5.98092 5.98092 8.84422 -0.009605 -0.009605 0.025656 -P 2.9243 8.78022 8.78049 0.002781 -0.016978 0.00116 -P 8.78022 2.9243 8.78049 -0.016978 0.002781 0.00116 -P 8.77996 8.77996 2.92347 -0.011982 -0.011982 0.02967 -P 2.93331 11.69611 11.67814 0.006334 0.022364 0.002973 -P 11.69611 2.93331 11.67814 0.022364 0.006334 0.002973 -P 0.01613 0.01613 2.90979 0.02191 0.02191 -0.031803 -P 2.91415 11.70043 5.88474 0.007326 -9.2e-5 0.00508 -P 11.70043 2.91415 5.88474 -9.2e-5 0.007326 0.00508 -P 2.91681 5.85656 11.67405 -0.008369 0.00532 0.002294 -P 0.01735 5.83012 2.95215 0.018384 0.006353 -0.011292 -P 5.85656 2.91681 11.67405 0.00532 -0.008369 0.002294 -P 5.83012 0.01735 2.95215 0.006353 0.018384 -0.011292 -P 2.93204 5.85704 5.88728 0.024648 -0.001785 -0.003768 -P 5.85704 2.93204 5.88728 -0.001785 0.024648 -0.003768 -P 5.83497 5.83497 2.90668 -0.016818 -0.016818 -0.010768 -P 2.92338 2.92338 8.78208 -0.03837 -0.03837 -0.001614 -P 2.92618 8.779 2.92484 -0.006948 -0.017773 0.008475 -P 8.779 2.92618 2.92484 -0.017773 -0.006948 0.008475 -P 2.92691 2.92691 2.92668 0.002007 0.002007 -0.000599 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89468419 stress="-18.81462 -0.03668 -0.12546 -0.03668 -18.81462 -0.12546 -0.12546 -0.12546 -14.49491" pbc="T T T" -In 9.9924 9.9924 10.23599 0.054262 0.054262 -0.006348 -In 9.99602 7.55891 7.32917 0.058066 -0.051403 0.001722 -In 7.55891 9.99602 7.32917 -0.051403 0.058066 0.001722 -In 7.55933 7.55933 10.23479 -0.049458 -0.049458 -0.001443 -In 1.42928 10.24515 7.34702 -0.003574 -0.015265 -0.008191 -In 1.42757 7.31464 10.21412 0.0162 -0.020481 0.014282 -In 10.24515 1.42928 7.34702 -0.015265 -0.003574 -0.008191 -In 10.26456 7.29194 1.49599 -0.025526 0.007921 0.015471 -In 7.31464 1.42757 10.21412 -0.020481 0.0162 0.014282 -In 7.29194 10.26456 1.49599 0.007921 -0.025526 0.015471 -In 10.26333 10.26333 4.36067 -0.022466 -0.022466 -0.018168 -In 10.24231 4.42203 10.21443 0.007552 -0.025894 0.018797 -In 4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 -In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 -In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 -In 4.42183 7.31216 7.34795 -0.006386 -0.001118 -0.004882 -In 1.41688 1.41688 10.21898 -0.024732 -0.024732 0.035694 -In 1.4629 10.24704 1.43887 0.011559 -0.003744 -0.011769 -In 10.24704 1.4629 1.43887 -0.003744 0.011559 -0.011769 -In 1.46661 7.30653 4.418 0.0009 0.021588 0.002632 -In 1.41768 4.43052 7.3442 -0.00188 0.003799 -0.014079 -In 7.30653 1.46661 4.418 0.021588 0.0009 0.002632 -In 4.43052 1.41768 7.3442 0.003799 -0.00188 -0.014079 -In 7.30932 4.38728 1.43504 -0.020263 -0.018035 -0.00565 -In 4.38728 7.30932 1.43504 -0.018035 -0.020263 -0.00565 -In 10.24877 4.38531 4.41804 -0.012711 -0.023168 -0.001234 -In 4.38531 10.24877 4.41804 -0.023168 -0.012711 -0.001234 -In 4.42941 4.42941 10.21422 -0.001517 -0.001517 0.035177 -In 1.46837 1.46837 4.41077 0.023852 0.023852 -0.044069 -In 1.46838 4.38336 1.44426 0.008735 -0.009269 0.010266 -In 4.38336 1.46838 1.44426 -0.009269 0.008735 0.010266 -In 4.38425 4.38425 4.41266 -0.012393 -0.012393 -0.037996 -P 11.57684 11.57684 8.84385 0.014091 0.014091 0.034966 -P 11.68283 8.75487 11.70628 0.00266 0.017174 0.000367 -P 8.75487 11.68283 11.70628 0.017174 0.00266 0.000367 -P 11.68395 8.79775 5.85706 0.006037 0.005261 -0.000713 -P 11.58125 5.97305 8.71881 -0.00347 0.025337 -0.026965 -P 8.79775 11.68395 5.85706 0.005261 0.006037 -0.000713 -P 8.79954 5.87193 11.70531 0.006742 0.022304 0.000771 -P 5.97305 11.58125 8.71881 0.025337 -0.00347 -0.026965 -P 5.87193 8.79954 11.70531 0.022304 0.006742 0.000771 -P 8.7576 5.87167 5.85686 -0.00446 0.008605 0.004889 -P 5.87167 8.7576 5.85686 0.008605 -0.00446 0.004889 -P 5.97277 5.97277 8.84773 0.026429 0.026429 -0.007926 -P 2.92554 8.77767 8.78107 -0.007872 0.009792 -0.008157 -P 8.77767 2.92554 8.78107 0.009792 -0.007872 -0.008157 -P 8.77762 8.77762 2.92531 0.014476 0.014476 0.012693 -P 2.93457 11.6994 11.67489 0.009495 0.003189 0.002583 -P 11.6994 2.93457 11.67489 0.003189 0.009495 0.002583 -P 0.01929 0.01929 2.90544 -0.000141 -0.000141 -9.6e-5 -P 2.91517 11.70323 5.88906 -0.013099 -0.017997 -0.01529 -P 11.70323 2.91517 5.88906 -0.017997 -0.013099 -0.01529 -P 2.91801 5.85365 11.66942 -0.038177 0.026373 0.030105 -P 0.019 5.82998 2.95285 0.011622 -0.003563 -0.011558 -P 5.85365 2.91801 11.66942 0.026373 -0.038177 0.030105 -P 5.82998 0.019 2.95285 -0.003563 0.011622 -0.011558 -P 2.93401 5.8547 5.8912 0.021091 0.003221 -0.013046 -P 5.8547 2.93401 5.8912 0.003221 0.021091 -0.013046 -P 5.83243 5.83243 2.90355 -0.00475 -0.00475 0.010402 -P 2.9222 2.9222 8.78247 0.002194 0.002194 -0.02016 -P 2.92645 8.77619 2.92495 -0.008192 0.010759 0.023252 -P 8.77619 2.92645 2.92495 0.010759 -0.008192 0.023252 -P 2.92787 2.92787 2.92572 -0.014713 -0.014713 0.025842 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89864308 stress="-18.57884 -0.03224 0.00908 -0.03224 -18.57884 0.00908 0.00908 0.00908 -14.42123" pbc="T T T" -In 9.99952 9.99952 10.23571 0.036158 0.036158 -0.006099 -In 10.00402 7.55111 7.32935 0.03386 -0.025519 -0.005103 -In 7.55111 10.00402 7.32935 -0.025519 0.03386 -0.005103 -In 7.55148 7.55148 10.23489 -0.023261 -0.023261 -0.005708 -In 1.42903 10.24425 7.34704 -0.008287 -0.002451 -0.001572 -In 1.42882 7.31267 10.21457 -0.00287 0.004556 0.00152 -In 10.24425 1.42903 7.34704 -0.002451 -0.008287 -0.001572 -In 10.26325 7.29188 1.497 -0.008529 0.015766 0.008865 -In 7.31267 1.42882 10.21457 0.004556 -0.00287 0.00152 -In 7.29188 10.26325 1.497 0.015766 -0.008529 0.008865 -In 10.26245 10.26245 4.35946 -0.003367 -0.003367 -0.007283 -In 10.24306 4.42028 10.21516 0.003503 0.000136 0.001548 -In 4.42028 10.24306 10.21516 0.000136 0.003503 0.001548 -In 7.29497 7.29497 4.35964 0.004796 0.004796 -0.013271 -In 7.3116 4.42145 7.34835 0.006174 0.000857 -0.00479 -In 4.42145 7.3116 7.34835 0.000857 0.006174 -0.00479 -In 1.41718 1.41718 10.22051 -0.006918 -0.006918 0.024059 -In 1.46489 10.24792 1.43736 0.006493 -0.012296 0.001057 -In 10.24792 1.46489 1.43736 -0.012296 0.006493 0.001057 -In 1.4673 7.3065 4.41913 0.001877 0.014354 4.6e-5 -In 1.41835 4.42994 7.34309 0.002626 0.000569 -0.020484 -In 7.3065 1.4673 4.41913 0.014354 0.001877 4.6e-5 -In 4.42994 1.41835 7.34309 0.000569 0.002626 -0.020484 -In 7.30673 4.38499 1.43388 0.013526 -0.004908 0.011557 -In 4.38499 7.30673 1.43388 -0.004908 0.013526 0.011557 -In 10.24935 4.38295 4.41887 -0.017793 0.002512 -0.006868 -In 4.38295 10.24935 4.41887 0.002512 -0.017793 -0.006868 -In 4.42924 4.42924 10.21743 -0.007943 -0.007943 0.020939 -In 1.46978 1.46978 4.40791 0.000157 0.000157 -0.009672 -In 1.46883 4.38278 1.44502 0.004075 -0.0093 0.012688 -In 4.38278 1.46883 1.44502 -0.0093 0.004075 0.012688 -In 4.38331 4.38331 4.41008 -0.004929 -0.004929 -0.016653 -P 11.58066 11.58066 8.84698 0.007206 0.007206 -0.003749 -P 11.68403 8.75533 11.70632 -0.001807 0.006802 0.003066 -P 8.75533 11.68403 11.70632 0.006802 -0.001807 0.003066 -P 11.68507 8.79799 5.85651 -0.006847 0.005128 -0.000361 -P 11.58385 5.97265 8.71631 -0.001148 -0.004033 0.00869 -P 8.79799 11.68507 5.85651 0.005128 -0.006847 -0.000361 -P 8.79952 5.87299 11.70535 0.001847 -0.002853 0.004932 -P 5.97265 11.58385 8.71631 -0.004033 -0.001148 0.00869 -P 5.87299 8.79952 11.70535 -0.002853 0.001847 0.004932 -P 8.75612 5.87208 5.85677 0.008811 -0.001567 -0.001251 -P 5.87208 8.75612 5.85677 -0.001567 0.008811 -0.001251 -P 5.97246 5.97246 8.84817 0.00236 0.00236 -0.012655 -P 2.92524 8.7777 8.78053 -0.004437 0.004544 0.001593 -P 8.7777 2.92524 8.78053 0.004544 -0.004437 0.001593 -P 8.77814 8.77814 2.92704 0.004325 0.004325 -0.002486 -P 2.93583 11.70076 11.67406 0.005258 0.004956 0.013372 -P 11.70076 2.93583 11.67406 0.004956 0.005258 0.013372 -P 0.02031 0.02031 2.90401 -0.008849 -0.008849 0.000944 -P 2.91434 11.70255 5.88912 -0.018355 -0.001557 -0.015237 -P 11.70255 2.91434 5.88912 -0.001557 -0.018355 -0.015237 -P 2.915 5.85505 11.67059 -0.016106 -0.004541 0.022529 -P 0.02058 5.82961 2.95206 -0.005714 -0.003438 0.006229 -P 5.85505 2.915 11.67059 -0.004541 -0.016106 0.022529 -P 5.82961 0.02058 2.95206 -0.003438 -0.005714 0.006229 -P 2.93653 5.85422 5.89132 0.004249 -0.000468 -0.019591 -P 5.85422 2.93653 5.89132 -0.000468 0.004249 -0.019591 -P 5.83117 5.83117 2.90345 -0.000292 -0.000292 -0.00537 -P 2.92201 2.92201 8.7808 0.007669 0.007669 0.003874 -P 2.92581 8.77623 2.92705 -0.000903 0.007613 -0.001596 -P 8.77623 2.92581 2.92705 0.007613 -0.000903 -0.001596 -P 2.92687 2.92687 2.92771 -0.001475 -0.001475 -0.008554 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89917852 stress="-18.45388 -0.02948 0.07747 -0.02948 -18.45388 0.07747 0.07747 0.07747 -14.38187" pbc="T T T" -In 10.00318 10.00318 10.23556 0.027554 0.027554 -0.006077 -In 10.00813 7.54711 7.32945 0.021943 -0.012786 -0.008804 -In 7.54711 10.00813 7.32945 -0.012786 0.021943 -0.008804 -In 7.54745 7.54745 10.23495 -0.010415 -0.010415 -0.007663 -In 1.42891 10.2438 7.34705 -0.010707 0.004053 0.001809 -In 1.42946 7.31166 10.2148 -0.012579 0.017258 -0.005076 -In 10.2438 1.42891 7.34705 0.004053 -0.010707 0.001809 -In 10.26257 7.29185 1.49752 2.8e-5 0.019806 0.005649 -In 7.31166 1.42946 10.2148 0.017258 -0.012579 -0.005076 -In 7.29185 10.26257 1.49752 0.019806 2.8e-5 0.005649 -In 10.26199 10.26199 4.35884 0.00637 0.00637 -0.001784 -In 10.24345 4.41937 10.21553 0.001451 0.013257 -0.00719 -In 4.41937 10.24345 10.21553 0.013257 0.001451 -0.00719 -In 7.29468 7.29468 4.35869 0.004941 0.004941 -0.007085 -In 7.31131 4.42125 7.34855 0.009831 0.004548 -0.004687 -In 4.42125 7.31131 7.34855 0.004548 0.009831 -0.004687 -In 1.41734 1.41734 10.2213 0.002369 0.002369 0.018313 -In 1.46591 10.24837 1.43659 0.004078 -0.016615 0.007524 -In 10.24837 1.46591 1.43659 -0.016615 0.004078 0.007524 -In 1.46766 7.30648 4.41971 0.002516 0.01061 -0.001168 -In 1.4187 4.42964 7.34252 0.00501 -0.001125 -0.023781 -In 7.30648 1.46766 4.41971 0.01061 0.002516 -0.001168 -In 4.42964 1.4187 7.34252 -0.001125 0.00501 -0.023781 -In 7.3054 4.38381 1.43329 0.030721 0.001775 0.020443 -In 4.38381 7.3054 1.43329 0.001775 0.030721 0.020443 -In 10.24965 4.38174 4.4193 -0.020381 0.015439 -0.009743 -In 4.38174 10.24965 4.4193 0.015439 -0.020381 -0.009743 -In 4.42915 4.42915 10.21907 -0.011259 -0.011259 0.013734 -In 1.4705 1.4705 4.40643 -0.012034 -0.012034 0.007905 -In 1.46906 4.38248 1.44541 0.001756 -0.009377 0.013959 -In 4.38248 1.46906 1.44541 -0.009377 0.001756 0.013959 -In 4.38283 4.38283 4.40876 -0.001134 -0.001134 -0.005856 -P 11.58262 11.58262 8.84859 0.003686 0.003686 -0.023762 -P 11.68464 8.75557 11.70635 -0.004134 0.00159 0.004388 -P 8.75557 11.68464 11.70635 0.00159 -0.004134 0.004388 -P 11.68565 8.79811 5.85622 -0.013555 0.005003 -0.000118 -P 11.58518 5.97245 8.71503 0.000474 -0.019309 0.027131 -P 8.79811 11.68565 5.85622 0.005003 -0.013555 -0.000118 -P 8.7995 5.87354 11.70536 -0.000662 -0.015576 0.006955 -P 5.97245 11.58518 8.71503 -0.019309 0.000474 0.027131 -P 5.87354 8.7995 11.70536 -0.015576 -0.000662 0.006955 -P 8.75536 5.87229 5.85672 0.015689 -0.006629 -0.004275 -P 5.87229 8.75536 5.85672 -0.006629 0.015689 -0.004275 -P 5.9723 5.9723 8.8484 -0.010273 -0.010273 -0.015317 -P 2.92509 8.77772 8.78026 -0.002658 0.001861 0.006603 -P 8.77772 2.92509 8.78026 0.001861 -0.002658 0.006603 -P 8.77841 8.77841 2.92792 -0.000928 -0.000928 -0.010317 -P 2.93648 11.70145 11.67363 0.00308 0.005896 0.018948 -P 11.70145 2.93648 11.67363 0.005896 0.00308 0.018948 -P 0.02084 0.02084 2.90327 -0.013266 -0.013266 0.001424 -P 2.91391 11.70219 5.88915 -0.021029 0.006894 -0.01522 -P 11.70219 2.91391 5.88915 0.006894 -0.021029 -0.01522 -P 2.91346 5.85576 11.67118 -0.004758 -0.020469 0.018737 -P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 -P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 -P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 -P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 -P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 -P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 -P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 -P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 -P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 -P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.73601434 stress="-19.84713 0.45483 -0.97796 0.45483 -19.84713 -0.97796 -0.97796 -0.97796 -14.48" pbc="T T T" -In 9.96775 9.96775 10.23021 0.061787 0.061787 0.010717 -In 9.96775 7.59353 7.33107 0.055183 -0.042457 -0.016394 -In 7.59353 9.96775 7.33107 -0.042457 0.055183 -0.016394 -In 7.59353 7.59353 10.23021 -0.028346 -0.028346 0.020668 -In 1.41809 10.24761 7.3374 0.051584 -0.013652 0.022481 -In 1.41809 7.31367 10.22387 0.05522 0.037864 -0.025314 -In 10.24761 1.41809 7.3374 -0.013652 0.051584 0.022481 -In 10.26863 7.29264 1.49974 -0.052365 0.066831 -0.006787 -In 7.31367 1.41809 10.22387 0.037864 0.05522 -0.025314 -In 7.29264 10.26863 1.49974 0.066831 -0.052365 -0.006787 -In 10.26863 10.26863 4.35402 -0.211372 -0.211372 0.169504 -In 10.24761 4.43567 10.22387 -0.027714 -0.232224 -0.022303 -In 4.43567 10.24761 10.22387 -0.232224 -0.027714 -0.022303 -In 7.29264 7.29264 4.35402 0.225442 0.225442 0.163578 -In 7.31367 4.43567 7.3374 0.042494 -0.234742 0.019348 -In 4.43567 7.31367 7.3374 -0.234742 0.042494 0.019348 -In 1.37796 1.37796 10.23703 0.085813 0.085813 -0.030061 -In 1.4399 10.24657 1.4471 0.064106 -0.020797 -0.021413 -In 10.24657 1.4399 1.4471 -0.020797 0.064106 -0.021413 -In 1.4399 7.3147 4.40666 0.154111 0.133632 0.034109 -In 1.37796 4.4758 7.32425 0.197007 -0.352901 0.159263 -In 7.3147 1.4399 4.40666 0.133632 0.154111 0.034109 -In 4.4758 1.37796 7.32425 -0.352901 0.197007 0.159263 -In 7.3147 4.41386 1.4471 -0.005578 -0.210644 -0.07013 -In 4.41386 7.3147 1.4471 -0.210644 -0.005578 -0.07013 -In 10.24657 4.41386 4.40666 -0.066758 -0.322862 0.089585 -In 4.41386 10.24657 4.40666 -0.322862 -0.066758 0.089585 -In 4.4758 4.4758 10.23703 -0.369511 -0.369511 -0.149971 -In 1.46517 1.46517 4.39539 0.050681 0.050681 0.00977 -In 1.46517 4.38859 1.45836 -0.004473 -0.118334 -0.091941 -In 4.38859 1.46517 1.45836 -0.118334 -0.004473 -0.091941 -In 4.38859 4.38859 4.39539 -0.071789 -0.071789 0.089467 -P 11.55235 11.55235 8.84447 0.001419 0.001419 0.006126 -P 11.67319 8.76069 11.70486 -0.012222 -0.019486 0.0171 -P 8.76069 11.67319 11.70486 -0.019486 -0.012222 0.0171 -P 11.67319 8.80058 5.85642 -0.006938 -0.004173 -0.014112 -P 11.55235 6.00892 8.71681 0.015847 -0.046636 0.006067 -P 8.80058 11.67319 5.85642 -0.004173 -0.006938 -0.014112 -P 8.80058 5.88809 11.70486 -0.005001 -0.024593 0.013982 -P 6.00892 11.55235 8.71681 -0.046636 0.015847 0.006067 -P 5.88809 8.80058 11.70486 -0.024593 -0.005001 0.013982 -P 8.76069 5.88809 5.85642 -0.007094 -0.020676 -0.009236 -P 5.88809 8.76069 5.85642 -0.020676 -0.007094 -0.009236 -P 6.00892 6.00892 8.84447 -0.061075 -0.061075 -0.005298 -P 2.90522 8.78064 8.78064 0.217215 -0.008027 0.000119 -P 8.78064 2.90522 8.78064 -0.008027 0.217215 0.000119 -P 8.78064 8.78064 2.92704 -0.006364 -0.006364 0.009139 -P 2.91403 11.69704 11.6977 0.188098 -0.051677 -0.063701 -P 11.69704 2.91403 11.6977 -0.051677 0.188098 -0.063701 -P 11.70432 11.70432 2.93027 0.218706 0.218706 -0.231897 -P 2.90384 11.70117 5.8747 0.161811 -0.104664 -0.024129 -P 11.70117 2.90384 5.8747 -0.104664 0.161811 -0.024129 -P 2.90384 5.8601 11.68657 0.161215 0.064732 0.011631 -P 0.0189 5.83486 2.95529 -0.024342 -0.000748 -0.114028 -P 5.8601 2.90384 11.68657 0.064732 0.161215 0.011631 -P 5.83486 0.0189 2.95529 -0.000748 -0.024342 -0.114028 -P 2.91403 5.86423 5.86357 0.217133 0.011997 0.107073 -P 5.86423 2.91403 5.86357 0.011997 0.217133 0.107073 -P 5.85695 5.85695 2.93027 -0.237053 -0.237053 -0.232838 -P 2.87848 2.87848 8.79757 0.383038 0.383038 -0.171072 -P 2.91448 8.77987 2.91282 0.113084 -0.009218 0.129149 -P 8.77987 2.91448 2.91282 -0.009218 0.113084 0.129149 -P 2.92751 2.92751 2.91767 0.000454 0.000454 0.081327 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90101542 stress="-18.2852 -0.01983 0.01441 -0.01983 -18.2852 0.01441 0.01441 0.01441 -14.27493" pbc="T T T" -In 10.00903 10.00903 10.23484 0.014475 0.014475 -0.004504 -In 10.01382 7.54241 7.32866 0.006656 -0.007575 0.000574 -In 7.54241 10.01382 7.32866 -0.007575 0.006656 0.000574 -In 7.54295 7.54295 10.23424 -0.001898 -0.001898 -0.002382 -In 1.42775 10.2438 7.34723 0.001098 0.00299 -0.003768 -In 1.42878 7.31249 10.2145 -0.002169 0.005629 0.008835 -In 10.2438 1.42775 7.34723 0.00299 0.001098 -0.003768 -In 10.262 7.29377 1.49852 0.0064 -0.000698 -0.004249 -In 7.31249 1.42878 10.2145 0.005629 -0.002169 0.008835 -In 7.29377 10.262 1.49852 -0.000698 0.0064 -0.004249 -In 10.26223 10.26223 4.35812 0.003395 0.003395 9.6e-5 -In 10.24392 4.4199 10.21515 -0.001378 0.000724 0.007491 -In 4.4199 10.24392 10.21515 0.000724 -0.001378 0.007491 -In 7.29493 7.29493 4.35717 -0.001181 -0.001181 0.004659 -In 7.31203 4.42153 7.34827 0.004532 -0.00371 -0.008739 -In 4.42153 7.31203 7.34827 -0.00371 0.004532 -0.008739 -In 1.4177 1.4177 10.22377 0.010555 0.010555 0.00649 -In 1.46719 10.24712 1.43666 -0.004192 -0.002596 0.004159 -In 10.24712 1.46719 1.43666 -0.002596 -0.004192 0.004159 -In 1.46822 7.30751 4.42009 -0.004659 0.006044 -0.00763 -In 1.41949 4.42927 7.33969 0.004535 -0.009667 -0.010901 -In 7.30751 1.46822 4.42009 0.006044 -0.004659 -0.00763 -In 4.42927 1.41949 7.33969 -0.009667 0.004535 -0.010901 -In 7.30727 4.38298 1.43478 0.012589 -0.000252 0.005675 -In 4.38298 7.30727 1.43478 -0.000252 0.012589 0.005675 -In 10.24791 4.38221 4.41871 -0.003466 0.002537 -0.001604 -In 4.38221 10.24791 4.41871 0.002537 -0.003466 -0.001604 -In 4.42797 4.42797 10.22184 -0.003957 -0.003957 0.008796 -In 1.46994 1.46994 4.40594 -0.010284 -0.010284 -0.009163 -In 1.46943 4.3813 1.44712 -0.010908 0.004893 0.013519 -In 4.3813 1.46943 1.44712 0.004893 -0.010908 0.013519 -In 4.3823 4.3823 4.40704 0.003463 0.003463 -0.009579 -P 11.58468 11.58468 8.84764 0.007575 0.007575 -0.015005 -P 11.68476 8.75593 11.70679 -0.004262 0.002973 0.001922 -P 8.75593 11.68476 11.70679 0.002973 -0.004262 0.001922 -P 11.68481 8.79871 5.85597 -0.003421 0.001606 -0.00245 -P 11.58637 5.97037 8.71659 0.012037 -0.018148 0.009886 -P 8.79871 11.68481 5.85597 0.001606 -0.003421 -0.00245 -P 8.79943 5.87249 11.70606 0.003382 -0.003799 0.004737 -P 5.97037 11.58637 8.71659 -0.018148 0.012037 0.009886 -P 5.87249 8.79943 11.70606 -0.003799 0.003382 0.004737 -P 8.75625 5.87181 5.85625 0.005133 0.00253 -0.004385 -P 5.87181 8.75625 5.85625 0.00253 0.005133 -0.004385 -P 5.97115 5.97115 8.84709 -0.021773 -0.021773 -0.007243 -P 2.9247 8.77792 8.78067 -0.000945 0.003755 0.000795 -P 8.77792 2.9247 8.78067 0.003755 -0.000945 0.000795 -P 8.77855 8.77855 2.92768 0.000828 0.000828 0.000179 -P 2.93734 11.70263 11.67512 -0.000754 -0.010138 0.010965 -P 11.70263 2.93734 11.67512 -0.010138 -0.000754 0.010965 -P 0.01999 0.01999 2.90278 -0.006975 -0.006975 -0.007321 -P 2.91148 11.70257 5.88768 0.000675 -0.008162 -0.009837 -P 11.70257 2.91148 5.88768 -0.008162 0.000675 -0.009837 -P 2.91166 5.85437 11.67354 0.00448 0.003047 0.008303 -P 0.02065 5.82894 2.9528 -0.009266 0.008208 0.008242 -P 5.85437 2.91166 11.67354 0.003047 0.00448 0.008303 -P 5.82894 0.02065 2.9528 0.008208 -0.009266 0.008242 -P 2.93851 5.85353 5.88918 -0.002576 0.00743 -0.011093 -P 5.85353 2.93851 5.88918 0.00743 -0.002576 -0.011093 -P 5.83017 5.83017 2.90203 0.006686 0.006686 -0.005617 -P 2.92286 2.92286 8.7808 0.000893 0.000893 0.005638 -P 2.92548 8.77686 2.92766 -0.00103 0.001313 -0.002974 -P 8.77686 2.92548 2.92766 0.001313 -0.00103 -0.002974 -P 2.92646 2.92646 2.92702 -0.003224 -0.003224 1.2e-5 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90127121 stress="-18.19404 -0.01504 -0.01964 -0.01504 -18.19404 -0.01964 -0.01964 -0.01964 -14.21727" pbc="T T T" -In 10.01218 10.01218 10.23445 0.007189 0.007189 -0.003562 -In 10.01688 7.53988 7.32824 -0.001666 -0.00469 0.005692 -In 7.53988 10.01688 7.32824 -0.00469 -0.001666 0.005692 -In 7.54054 7.54054 10.23386 0.002797 0.002797 0.000411 -In 1.42713 10.2438 7.34733 0.007496 0.002487 -0.006791 -In 1.42842 7.31293 10.21434 0.003373 -0.000647 0.016349 -In 10.2438 1.42713 7.34733 0.002487 0.007496 -0.006791 -In 10.26169 7.2948 1.49905 0.009873 -0.011764 -0.00959 -In 7.31293 1.42842 10.21434 -0.000647 0.003373 0.016349 -In 7.2948 10.26169 1.49905 -0.011764 0.009873 -0.00959 -In 10.26235 10.26235 4.35774 0.001801 0.001801 0.001063 -In 10.24418 4.42018 10.21494 -0.002919 -0.006005 0.015455 -In 4.42018 10.24418 10.21494 -0.006005 -0.002919 0.015455 -In 7.29506 7.29506 4.35636 -0.004494 -0.004494 0.011031 -In 7.31241 4.42168 7.34811 0.001676 -0.00806 -0.010925 -In 4.42168 7.31241 7.34811 -0.00806 0.001676 -0.010925 -In 1.4179 1.4179 10.2251 0.014902 0.014902 -3.9e-5 -In 1.46788 10.24646 1.43669 -0.008695 0.004963 0.002332 -In 10.24646 1.46788 1.43669 0.004963 -0.008695 0.002332 -In 1.46851 7.30806 4.42029 -0.008543 0.003507 -0.011142 -In 1.41991 4.42908 7.33818 0.004326 -0.014289 -0.004132 -In 7.30806 1.46851 4.42029 0.003507 -0.008543 -0.011142 -In 4.42908 1.41991 7.33818 -0.014289 0.004326 -0.004132 -In 7.30828 4.38253 1.43558 0.00271 -0.001212 -0.002368 -In 4.38253 7.30828 1.43558 -0.001212 0.00271 -0.002368 -In 10.24697 4.38246 4.4184 0.005673 -0.004384 0.002729 -In 4.38246 10.24697 4.4184 -0.004384 0.005673 0.002729 -In 4.42733 4.42733 10.22333 3.0e-6 3.0e-6 0.005904 -In 1.46964 1.46964 4.40568 -0.009351 -0.009351 -0.018293 -In 1.46963 4.38067 1.44804 -0.017754 0.012622 0.013248 -In 4.38067 1.46963 1.44804 0.012622 -0.017754 0.013248 -In 4.38202 4.38202 4.40612 0.006018 0.006018 -0.011394 -P 11.58578 11.58578 8.84713 0.009823 0.009823 -0.010342 -P 11.68483 8.75613 11.70703 -0.004394 0.003717 0.000579 -P 8.75613 11.68483 11.70703 0.003717 -0.004394 0.000579 -P 11.68437 8.79903 5.85583 0.001967 -0.000198 -0.003669 -P 11.58702 5.96926 8.71743 0.018379 -0.017576 0.000649 -P 8.79903 11.68437 5.85583 -0.000198 0.001967 -0.003669 -P 8.79939 5.87192 11.70643 0.005544 0.002545 0.003532 -P 5.96926 11.58702 8.71743 -0.017576 0.018379 0.000649 -P 5.87192 8.79939 11.70643 0.002545 0.005544 0.003532 -P 8.75672 5.87156 5.85601 -0.000568 0.00752 -0.004356 -P 5.87156 8.75672 5.85601 0.00752 -0.000568 -0.004356 -P 5.97053 5.97053 8.84639 -0.028058 -0.028058 -0.002978 -P 2.92449 8.77802 8.78089 -2.0e-5 0.004775 -0.002308 -P 8.77802 2.92449 8.78089 0.004775 -2.0e-5 -0.002308 -P 8.77863 8.77863 2.92754 0.001767 0.001767 0.005903 -P 2.9378 11.70327 11.67592 -0.002823 -0.018786 0.006691 -P 11.70327 2.9378 11.67592 -0.018786 -0.002823 0.006691 -P 0.01953 0.01953 2.90251 -0.003599 -0.003599 -0.012046 -P 2.91018 11.70277 5.88689 0.012351 -0.016284 -0.006879 -P 11.70277 2.91018 5.88689 -0.016284 0.012351 -0.006879 -P 2.9107 5.85362 11.6748 0.009453 0.015714 0.002699 -P 0.02025 5.82868 2.95342 -0.006405 0.014408 0.004457 -P 5.85362 2.9107 11.6748 0.015714 0.009453 0.002699 -P 5.82868 0.02025 2.95342 0.014408 -0.006405 0.004457 -P 2.93888 5.85329 5.888 -0.001599 0.012692 -0.00471 -P 5.85329 2.93888 5.888 0.012692 -0.001599 -0.00471 -P 5.82998 5.82998 2.90129 0.009198 0.009198 -0.001399 -P 2.92337 2.92337 8.78125 -0.004245 -0.004245 -4.3e-5 -P 2.92547 8.77719 2.9274 -0.003123 -0.001224 0.003206 -P 8.77719 2.92547 2.9274 -0.001224 -0.003123 0.003206 -P 2.92651 2.92651 2.9261 -0.007892 -0.007892 0.014291 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90242226 stress="-18.05912 -0.01673 -0.01897 -0.01673 -18.05912 -0.01897 -0.01897 -0.01897 -14.13388" pbc="T T T" -In 10.01649 10.01649 10.23363 0.001864 0.001864 -0.007642 -In 10.02013 7.53654 7.32839 0.000332 -0.00379 0.013031 -In 7.53654 10.02013 7.32839 -0.00379 0.000332 0.013031 -In 7.53813 7.53813 10.23348 -0.002642 -0.002642 -0.005562 -In 1.42724 10.24407 7.3467 0.009475 -0.003671 -0.007015 -In 1.42837 7.31335 10.21593 0.00727 -0.002098 0.005995 -In 10.24407 1.42724 7.3467 -0.003671 0.009475 -0.007015 -In 10.26241 7.29468 1.49862 -0.001613 -0.003596 -0.004555 -In 7.31335 1.42837 10.21593 -0.002098 0.00727 0.005995 -In 7.29468 10.26241 1.49862 -0.003596 -0.001613 -0.004555 -In 10.26269 10.26269 4.35743 -0.003075 -0.003075 0.001936 -In 10.24415 4.41984 10.21639 -0.004121 -0.006918 0.005915 -In 4.41984 10.24415 10.21639 -0.006918 -0.004121 0.005915 -In 7.29472 7.29472 4.35664 0.001462 0.001462 0.005386 -In 7.31303 4.42097 7.34675 0.00126 -0.006342 -0.004075 -In 4.42097 7.31303 7.34675 -0.006342 0.00126 -0.004075 -In 1.41974 1.41974 10.22659 0.008228 0.008228 0.002348 -In 1.46771 10.24624 1.43699 -0.008078 0.000122 0.000902 -In 10.24624 1.46771 1.43699 0.000122 -0.008078 0.000902 -In 1.46792 7.30906 4.41931 -0.005906 0.002945 -0.003276 -In 1.42086 4.4273 7.33602 0.007385 -0.008709 -0.002182 -In 7.30906 1.46792 4.41931 0.002945 -0.005906 -0.003276 -In 4.4273 1.42086 7.33602 -0.008709 0.007385 -0.002182 -In 7.3097 4.38189 1.43623 -0.002186 0.004714 -0.002881 -In 4.38189 7.3097 1.43623 0.004714 -0.002186 -0.002881 -In 10.24654 4.38227 4.41834 0.00116 -0.000138 -0.000508 -In 4.38227 10.24654 4.41834 -0.000138 0.00116 -0.000508 -In 4.42662 4.42662 10.22564 -0.002824 -0.002824 0.004866 -In 1.46829 1.46829 4.40339 -0.008543 -0.008543 -0.003861 -In 1.46793 4.38133 1.45051 -0.010224 0.012811 0.003423 -In 4.38133 1.46793 1.45051 0.012811 -0.010224 0.003423 -In 4.38235 4.38235 4.40385 0.007354 0.007354 -0.002422 -P 11.58808 11.58808 8.84544 0.012769 0.012769 4.5e-5 -P 11.68443 8.75675 11.70737 -0.001424 0.003888 -0.002347 -P 8.75675 11.68443 11.70737 0.003888 -0.001424 -0.002347 -P 11.68408 8.79937 5.85528 0.004935 -0.001222 0.001261 -P 11.58973 5.9661 8.71844 0.014138 -0.008751 -0.001115 -P 8.79937 11.68408 5.85528 -0.001222 0.004935 0.001261 -P 8.79994 5.87156 11.70724 -0.000197 0.007096 -0.001755 -P 5.9661 11.58973 8.71844 -0.008751 0.014138 -0.001115 -P 5.87156 8.79994 11.70724 0.007096 -0.000197 -0.001755 -P 8.75719 5.87209 5.85525 -0.003313 0.002321 0.001889 -P 5.87209 8.75719 5.85525 0.002321 -0.003313 0.001889 -P 5.96679 5.96679 8.84527 -0.011702 -0.011702 -0.002478 -P 2.92425 8.77866 8.78088 9.0e-6 0.000245 0.000646 -P 8.77866 2.92425 8.78088 0.000245 9.0e-6 0.000646 -P 8.7789 8.7789 2.92804 -0.001685 -0.001685 -0.002009 -P 2.93801 11.70194 11.67755 -0.004553 -0.004213 0.003727 -P 11.70194 2.93801 11.67755 -0.004213 -0.004553 0.003727 -P 0.01862 0.01862 2.90091 -0.002228 -0.002228 -0.006022 -P 2.91005 11.70123 5.88525 0.005266 -0.000725 -0.005569 -P 11.70123 2.91005 5.88525 -0.000725 0.005266 -0.005569 -P 2.91064 5.85449 11.67652 0.003358 0.005998 0.004885 -P 0.01912 5.82995 2.95459 -0.00489 0.008238 0.001661 -P 5.85449 2.91064 11.67652 0.005998 0.003358 0.004885 -P 5.82995 0.01912 2.95459 0.008238 -0.00489 0.001661 -P 2.93912 5.85441 5.88616 -0.006018 0.002265 -0.004335 -P 5.85441 2.93912 5.88616 0.002265 -0.006018 -0.004335 -P 5.83076 5.83076 2.90032 0.00661 0.00661 -0.002646 -P 2.92348 2.92348 8.78176 -0.002272 -0.002272 -0.005143 -P 2.92513 8.77742 2.92746 -0.00364 0.002423 0.003977 -P 8.77742 2.92513 2.92746 0.002423 -0.00364 0.003977 -P 2.92571 2.92571 2.92662 -0.004632 -0.004632 0.007807 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90277884 stress="-17.94572 -0.01807 -0.01912 -0.01807 -17.94572 -0.01912 -0.01912 -0.01912 -14.06441" pbc="T T T" -In 10.0201 10.0201 10.23294 -0.002482 -0.002482 -0.011143 -In 10.02285 7.53374 7.32851 0.00192 -0.002979 0.019298 -In 7.53374 10.02285 7.32851 -0.002979 0.00192 0.019298 -In 7.53611 7.53611 10.23316 -0.007084 -0.007084 -0.01067 -In 1.42734 10.2443 7.34618 0.011251 -0.008752 -0.007314 -In 1.42834 7.31371 10.21727 0.010554 -0.00342 -0.002479 -In 10.2443 1.42734 7.34618 -0.008752 0.011251 -0.007314 -In 10.26302 7.29458 1.49825 -0.011107 0.003105 -0.000444 -In 7.31371 1.42834 10.21727 -0.00342 0.010554 -0.002479 -In 7.29458 10.26302 1.49825 0.003105 -0.011107 -0.000444 -In 10.26297 10.26297 4.35716 -0.007117 -0.007117 0.002598 -In 10.24412 4.41956 10.2176 -0.005121 -0.007744 -0.001909 -In 4.41956 10.24412 10.2176 -0.007744 -0.005121 -0.001909 -In 7.29443 7.29443 4.35688 0.006356 0.006356 0.00085 -In 7.31354 4.42038 7.34562 0.000844 -0.004923 0.001596 -In 4.42038 7.31354 7.34562 -0.004923 0.000844 0.001596 -In 1.42128 1.42128 10.22783 0.002705 0.002705 0.004235 -In 1.46756 10.24607 1.43724 -0.007741 -0.003817 -0.000231 -In 10.24607 1.46756 1.43724 -0.003817 -0.007741 -0.000231 -In 1.46742 7.3099 4.41849 -0.003795 0.002372 0.003194 -In 1.42165 4.42582 7.33422 0.009953 -0.004154 -0.000622 -In 7.3099 1.46742 4.41849 0.002372 -0.003795 0.003194 -In 4.42582 1.42165 7.33422 -0.004154 0.009953 -0.000622 -In 7.31089 4.38136 1.43676 -0.006369 0.009725 -0.003424 -In 4.38136 7.31089 1.43676 0.009725 -0.006369 -0.003424 -In 10.24617 4.38211 4.41829 -0.00251 0.00336 -0.003195 -In 4.38211 10.24617 4.41829 0.00336 -0.00251 -0.003195 -In 4.42603 4.42603 10.22757 -0.005119 -0.005119 0.003834 -In 1.46716 1.46716 4.40148 -0.007829 -0.007829 0.008232 -In 1.4665 4.38188 1.45257 -0.003972 0.013038 -0.00491 -In 4.38188 1.4665 1.45257 0.013038 -0.003972 -0.00491 -In 4.38264 4.38264 4.40195 0.008566 0.008566 0.005194 -P 11.59001 11.59001 8.84402 0.015318 0.015318 0.00871 -P 11.68409 8.75727 0.00013 0.000985 0.004018 -0.004817 -P 8.75727 11.68409 0.00013 0.004018 0.000985 -0.004817 -P 11.68384 8.79966 5.85482 0.007372 -0.002074 0.005408 -P 11.59201 5.96346 8.71929 0.01065 -0.001435 -0.002547 -P 8.79966 11.68384 5.85482 -0.002074 0.007372 0.005408 -P 8.80041 5.87126 0.00039 -0.004979 0.010916 -0.006138 -P 5.96346 11.59201 8.71929 -0.001435 0.01065 -0.002547 -P 5.87126 8.80041 0.00039 0.010916 -0.004979 -0.006138 -P 8.75759 5.87254 5.85463 -0.005647 -0.001958 0.007156 -P 5.87254 8.75759 5.85463 -0.001958 -0.005647 0.007156 -P 5.96366 5.96366 8.84434 0.001868 0.001868 -0.002163 -P 2.92405 8.77919 8.78088 4.0e-5 -0.003529 0.003127 -P 8.77919 2.92405 8.78088 -0.003529 4.0e-5 0.003127 -P 8.77913 8.77913 2.92845 -0.004573 -0.004573 -0.008558 -P 2.93819 11.70082 11.67891 -0.005976 0.007967 0.001257 -P 11.70082 2.93819 11.67891 0.007967 -0.005976 0.001257 -P 0.01787 0.01787 2.89956 -0.0011 -0.0011 -0.00101 -P 2.90995 11.69993 5.88389 -0.000653 0.012256 -0.004424 -P 11.69993 2.90995 5.88389 0.012256 -0.000653 -0.004424 -P 2.9106 5.85522 11.67795 -0.001734 -0.002054 0.006711 -P 0.01816 5.83102 2.95558 -0.003637 0.003095 -0.000664 -P 5.85522 2.9106 11.67795 -0.002054 -0.001734 0.006711 -P 5.83102 0.01816 2.95558 0.003095 -0.003637 -0.000664 -P 2.93932 5.85534 5.88462 -0.009694 -0.006438 -0.004021 -P 5.85534 2.93932 5.88462 -0.006438 -0.009694 -0.004021 -P 5.83142 5.83142 2.8995 0.004445 0.004445 -0.003684 -P 2.92357 2.92357 8.78219 -0.000625 -0.000625 -0.009434 -P 2.92484 8.77762 2.92751 -0.004107 0.005481 0.004669 -P 8.77762 2.92484 2.92751 0.005481 -0.004107 0.004669 -P 2.92504 2.92504 2.92706 -0.001914 -0.001914 0.002453 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90337856 stress="-17.87157 -0.01476 0.01199 -0.01476 -17.87157 0.01199 0.01199 0.01199 -14.05825" pbc="T T T" -In 10.02209 10.02209 10.23109 0.002168 0.002168 -0.014725 -In 10.02484 7.53157 7.33104 0.005098 -0.001873 0.013548 -In 7.53157 10.02484 7.33104 -0.001873 0.005098 0.013548 -In 7.53392 7.53392 10.2316 -0.007174 -0.007174 -0.01524 -In 1.42883 10.24333 7.34492 0.005105 0.007752 0.002472 -In 1.42965 7.31351 10.21781 0.00177 -0.00302 -2.3e-5 -In 10.24333 1.42883 7.34492 0.007752 0.005105 0.002472 -In 10.262 7.2949 1.49796 -0.000748 0.005946 -0.004577 -In 7.31351 1.42965 10.21781 -0.00302 0.00177 -2.3e-5 -In 7.2949 10.262 1.49796 0.005946 -0.000748 -0.004577 -In 10.26225 10.26225 4.35733 -0.00399 -0.00399 0.003377 -In 10.24346 4.4184 10.21814 0.005806 0.000219 -0.001079 -In 4.4184 10.24346 10.21814 0.000219 0.005806 -0.001079 -In 7.29505 7.29505 4.35714 0.003306 0.003306 0.001597 -In 7.31398 4.41938 7.34509 -0.008798 -0.006762 0.00113 -In 4.41938 7.31398 7.34509 -0.006762 -0.008798 0.00113 -In 1.42261 1.42261 10.22917 0.003418 0.003418 0.000599 -In 1.46649 10.24547 1.43737 -0.001437 0.000101 -0.001861 -In 10.24547 1.46649 1.43737 0.000101 -0.001437 -0.001861 -In 1.46663 7.31074 4.41837 -0.000814 -0.000741 0.001453 -In 1.42342 4.42434 7.33299 0.00169 -0.001066 -0.001244 -In 7.31074 1.46663 4.41837 -0.000741 -0.000814 0.001453 -In 4.42434 1.42342 7.33299 -0.001066 0.00169 -0.001244 -In 7.31084 4.38225 1.43667 0.004748 0.002269 0.000954 -In 4.38225 7.31084 1.43667 0.002269 0.004748 0.000954 -In 10.24562 4.38243 4.41785 0.000603 0.002481 0.003245 -In 4.38243 10.24562 4.41785 0.002481 0.000603 0.003245 -In 4.425 4.425 10.22929 -0.003944 -0.003944 -0.001052 -In 1.46544 1.46544 4.4013 0.000254 0.000254 -0.001913 -In 1.46508 4.38389 1.45327 0.002575 -0.004997 0.003091 -In 4.38389 1.46508 1.45327 -0.004997 0.002575 0.003091 -In 4.3839 4.3839 4.40139 -0.000892 -0.000892 -0.001748 -P 11.59319 11.59319 8.84422 0.004569 0.004569 -0.00862 -P 11.684 8.75811 -0.0003 -0.002519 -0.007305 -0.007619 -P 8.75811 11.684 -0.0003 -0.007305 -0.002519 -0.007619 -P 11.68462 8.79958 5.8552 -0.008866 -0.003422 0.007826 -P 11.59481 5.96158 8.7195 0.003035 -0.005648 0.00461 -P 8.79958 11.68462 5.8552 -0.003422 -0.008866 0.007826 -P 8.80008 5.87245 5.0e-5 -0.004216 0.000863 -0.010524 -P 5.96158 11.59481 8.7195 -0.005648 0.003035 0.00461 -P 5.87245 8.80008 5.0e-5 0.000863 -0.004216 -0.010524 -P 8.75713 5.87258 5.85513 0.00174 0.000485 0.007459 -P 5.87258 8.75713 5.85513 0.000485 0.00174 0.007459 -P 5.96189 5.96189 8.84347 0.001047 0.001047 -0.001775 -P 2.92393 8.77909 8.78127 0.002468 -0.00513 -0.000493 -P 8.77909 2.92393 8.78127 -0.00513 0.002468 -0.000493 -P 8.7787 8.7787 2.92763 -0.000953 -0.000953 0.000633 -P 2.93754 11.70112 11.67994 0.002575 0.002595 0.001974 -P 11.70112 2.93754 11.67994 0.002595 0.002575 0.001974 -P 0.01724 0.01724 2.89858 -0.006554 -0.006554 0.008414 -P 2.9098 11.70066 5.88245 0.004546 0.002465 0.001345 -P 11.70066 2.9098 5.88245 0.002465 0.004546 0.001345 -P 2.91035 5.85542 11.67972 0.002528 -0.002269 -0.000948 -P 0.01709 5.83209 2.95613 -0.005983 0.005577 -0.003767 -P 5.85542 2.91035 11.67972 -0.002269 0.002528 -0.000948 -P 5.83209 0.01709 2.95613 0.005577 -0.005983 -0.003767 -P 2.93822 5.85512 5.88312 0.001321 -0.000167 0.000444 -P 5.85512 2.93822 5.88312 -0.000167 0.001321 0.000444 -P 5.8324 5.8324 2.89851 0.003815 0.003815 0.007284 -P 2.92355 2.92355 8.78126 0.002407 0.002407 0.003161 -P 2.92414 8.77844 2.92814 0.003171 -0.004366 -0.005337 -P 8.77844 2.92414 2.92814 -0.004366 0.003171 -0.005337 -P 2.92437 2.92437 2.92765 0.003135 0.003135 -0.004151 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90341385 stress="-17.84849 -0.01358 0.02276 -0.01358 -17.84849 0.02276 0.02276 0.02276 -14.0575" pbc="T T T" -In 10.02276 10.02276 10.23047 0.003719 0.003719 -0.015929 -In 10.0255 7.53085 7.33188 0.006146 -0.001508 0.011621 -In 7.53085 10.0255 7.33188 -0.001508 0.006146 0.011621 -In 7.5332 7.5332 10.23109 -0.00722 -0.00722 -0.016747 -In 1.42932 10.24301 7.3445 0.003091 0.013235 0.005731 -In 1.43009 7.31344 10.21799 -0.001133 -0.002895 0.000782 -In 10.24301 1.42932 7.3445 0.013235 0.003091 0.005731 -In 10.26166 7.29501 1.49786 0.00267 0.0069 -0.005939 -In 7.31344 1.43009 10.21799 -0.002895 -0.001133 0.000782 -In 7.29501 10.26166 1.49786 0.0069 0.00267 -0.005939 -In 10.26201 10.26201 4.35738 -0.002972 -0.002972 0.003639 -In 10.24324 4.41801 10.21832 0.00943 0.002864 -0.00081 -In 4.41801 10.24324 10.21832 0.002864 0.00943 -0.00081 -In 7.29526 7.29526 4.35723 0.00231 0.00231 0.001833 -In 7.31412 4.41904 7.34491 -0.012004 -0.007364 0.00099 -In 4.41904 7.31412 7.34491 -0.007364 -0.012004 0.00099 -In 1.42305 1.42305 10.22961 0.003671 0.003671 -0.000606 -In 1.46613 10.24527 1.43741 0.000658 0.001403 -0.002404 -In 10.24527 1.46613 1.43741 0.001403 0.000658 -0.002404 -In 1.46636 7.31102 4.41833 0.000188 -0.001798 0.00087 -In 1.42401 4.42385 7.33258 -0.001063 -2.8e-5 -0.001439 -In 7.31102 1.46636 4.41833 -0.001798 0.000188 0.00087 -In 4.42385 1.42401 7.33258 -2.8e-5 -0.001063 -0.001439 -In 7.31083 4.38255 1.43664 0.008413 -0.000188 0.002392 -In 4.38255 7.31083 1.43664 -0.000188 0.008413 0.002392 -In 10.24544 4.38254 4.41771 0.00165 0.002204 0.005381 -In 4.38254 10.24544 4.41771 0.002204 0.00165 0.005381 -In 4.42465 4.42465 10.22987 -0.003567 -0.003567 -0.002659 -In 1.46487 1.46487 4.40124 0.002933 0.002933 -0.005259 -In 1.46461 4.38456 1.45351 0.004742 -0.010981 0.005711 -In 4.38456 1.46461 1.45351 -0.010981 0.004742 0.005711 -In 4.38432 4.38432 4.4012 -0.004016 -0.004016 -0.004011 -P 11.59425 11.59425 8.84428 0.001035 0.001035 -0.014445 -P 11.68397 8.75839 -0.00045 -0.00371 -0.011107 -0.00859 -P 8.75839 11.68397 -0.00045 -0.011107 -0.00371 -0.00859 -P 11.68487 8.79955 5.85533 -0.014324 -0.00385 0.008662 -P 11.59575 5.96096 8.71958 0.000558 -0.007104 0.007026 -P 8.79955 11.68487 5.85533 -0.00385 -0.014324 0.008662 -P 8.79997 5.87284 -7.0e-5 -0.003947 -0.002458 -0.012018 -P 5.96096 11.59575 8.71958 -0.007104 0.000558 0.007026 -P 5.87284 8.79997 -7.0e-5 -0.002458 -0.003947 -0.012018 -P 8.75697 5.87259 5.8553 0.004191 0.001325 0.007586 -P 5.87259 8.75697 5.8553 0.001325 0.004191 0.007586 -P 5.96131 5.96131 8.84318 0.000724 0.000724 -0.001688 -P 2.92389 8.77905 8.78141 0.003262 -0.005658 -0.001699 -P 8.77905 2.92389 8.78141 -0.005658 0.003262 -0.001699 -P 8.77856 8.77856 2.92735 0.000261 0.000261 0.003706 -P 2.93733 11.70122 11.68028 0.005408 0.000809 0.002249 -P 11.70122 2.93733 11.68028 0.000809 0.005408 0.002249 -P 0.01704 0.01704 2.89825 -0.008379 -0.008379 0.01155 -P 2.90975 11.7009 5.88197 0.006312 -0.000789 0.003248 -P 11.7009 2.90975 5.88197 -0.000789 0.006312 0.003248 -P 2.91026 5.85549 11.68031 0.003963 -0.002345 -0.003473 -P 0.01674 5.83245 2.95631 -0.006785 0.006429 -0.004782 -P 5.85549 2.91026 11.68031 -0.002345 0.003963 -0.003473 -P 5.83245 0.01674 2.95631 0.006429 -0.006785 -0.004782 -P 2.93785 5.85504 5.88263 0.004967 0.001922 0.001892 -P 5.85504 2.93785 5.88263 0.001922 0.004967 0.001892 -P 5.83273 5.83273 2.89818 0.003625 0.003625 0.010952 -P 2.92354 2.92354 8.78095 0.003423 0.003423 0.007391 -P 2.9239 8.77871 2.92834 0.005589 -0.007642 -0.008676 -P 8.77871 2.9239 2.92834 -0.007642 0.005589 -0.008676 -P 2.92414 2.92414 2.92785 0.004809 0.004809 -0.006347 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90389198 stress="-17.78784 -0.02433 0.00869 -0.02433 -17.78784 0.00869 0.00869 0.00869 -14.07858" pbc="T T T" -In 10.02456 10.02456 10.22761 0.005856 0.005856 -0.015012 -In 10.02753 7.52912 7.33482 0.003716 -0.00552 0.00929 -In 7.52912 10.02753 7.33482 -0.00552 0.003716 0.00929 -In 7.53092 7.53092 10.22836 -0.005284 -0.005284 -0.015652 -In 1.4307 10.24357 7.34412 -0.0012 0.008152 0.004627 -In 1.43094 7.31301 10.21846 -0.002133 -0.004561 0.000356 -In 10.24357 1.4307 7.34412 0.008152 -0.0012 0.004627 -In 10.26117 7.29591 1.49709 -0.001225 0.002736 -0.009672 -In 7.31301 1.43094 10.21846 -0.004561 -0.002133 0.000356 -In 7.29591 10.26117 1.49709 0.002736 -0.001225 -0.009672 -In 10.2612 10.2612 4.35784 -0.004461 -0.004461 0.008568 -In 10.24365 4.41744 10.21863 0.006927 0.003345 -1.4e-5 -In 4.41744 10.24365 10.21863 0.003345 0.006927 -1.4e-5 -In 7.29593 7.29593 4.35759 0.000787 0.000787 0.009657 -In 7.3133 4.41761 7.34463 -0.009156 0.001302 -0.000409 -In 4.41761 7.3133 7.34463 0.001302 -0.009156 -0.000409 -In 1.42436 1.42436 10.23053 0.000911 0.000911 -0.001613 -In 1.46541 10.24497 1.43728 0.001102 -0.000189 -0.003603 -In 10.24497 1.46541 1.43728 -0.000189 0.001102 -0.003603 -In 1.4658 7.31146 4.41833 -0.000963 -0.000225 0.000198 -In 1.42519 4.42277 7.33155 -0.002701 0.004212 0.001939 -In 7.31146 1.4658 4.41833 -0.000225 -0.000963 0.000198 -In 4.42277 1.42519 7.33155 0.004212 -0.002701 0.001939 -In 7.31159 4.38318 1.43681 0.00437 0.000668 0.000135 -In 4.38318 7.31159 1.43681 0.000668 0.00437 0.000135 -In 10.24519 4.38298 4.4179 -0.00117 0.003173 0.003718 -In 4.38298 10.24519 4.4179 0.003173 -0.00117 0.003718 -In 4.42356 4.42356 10.23087 0.002927 0.002927 -0.003959 -In 1.4639 1.4639 4.40061 0.007508 0.007508 -0.007032 -In 1.46403 4.38498 1.45456 0.005048 -0.007629 0.005867 -In 4.38498 1.46403 1.45456 -0.007629 0.005048 0.005867 -In 4.38486 4.38486 4.40041 -0.005176 -0.005176 -0.004185 -P 11.59666 11.59666 8.84305 -0.00182 -0.00182 -0.010304 -P 11.68355 8.75795 -0.00158 -0.003029 -0.003342 -0.009424 -P 8.75795 11.68355 -0.00158 -0.003342 -0.003029 -0.009424 -P 11.68408 8.79912 5.85644 -0.008694 0.000162 0.009234 -P 11.59784 5.95892 8.7204 -8.5e-5 -0.005694 0.005677 -P 8.79912 11.68408 5.85644 0.000162 -0.008694 0.009234 -P 8.79935 5.87348 -0.00146 0.000834 -0.003208 -0.008939 -P 5.95892 11.59784 8.7204 -0.005694 -8.5e-5 0.005677 -P 5.87348 8.79935 -0.00146 -0.003208 0.000834 -0.008939 -P 8.75703 5.87274 5.85638 0.003953 0.002467 0.009587 -P 5.87274 8.75703 5.85638 0.002467 0.003953 0.009587 -P 5.96009 5.96009 8.84239 -0.006175 -0.006175 -0.002799 -P 2.92411 8.77844 8.78153 0.0009 0.000519 -0.00116 -P 8.77844 2.92411 8.78153 0.000519 0.0009 -0.00116 -P 8.77827 8.77827 2.92711 0.003097 0.003097 0.003742 -P 2.93737 11.70151 11.68124 0.00379 -0.00173 0.001227 -P 11.70151 2.93737 11.68124 -0.00173 0.00379 0.001227 -P 0.01579 0.01579 2.89862 -0.005966 -0.005966 0.008587 -P 2.91024 11.70136 5.88124 0.003772 -0.002929 0.001172 -P 11.70136 2.91024 5.88124 -0.002929 0.003772 0.001172 -P 2.91046 5.85542 11.68126 0.004295 -0.002232 -0.001604 -P 0.01531 5.83384 2.95625 -0.001561 0.000745 -0.005334 -P 5.85542 2.91046 11.68126 -0.002232 0.004295 -0.001604 -P 5.83384 0.01531 2.95625 0.000745 -0.001561 -0.005334 -P 2.93752 5.85506 5.88172 0.005158 -0.00077 4.6e-5 -P 5.85506 2.93752 5.88172 -0.00077 0.005158 4.6e-5 -P 5.83379 5.83379 2.8985 0.000743 0.000743 0.00816 -P 2.92385 2.92385 8.78098 0.002276 0.002276 0.006008 -P 2.92392 8.77858 2.92798 0.004315 -0.003906 -0.004477 -P 8.77858 2.92392 2.92798 -0.003906 0.004315 -0.004477 -P 2.92411 2.92411 2.92767 0.00297 0.00297 -0.001037 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90423258 stress="-17.65011 -0.04515 -0.01856 -0.04515 -17.65011 -0.01856 -0.01856 -0.01856 -14.11966" pbc="T T T" -In 10.02833 10.02833 10.22164 0.010631 0.010631 -0.013346 -In 10.03176 7.52553 7.34096 -0.000744 -0.014382 0.005099 -In 7.52553 10.03176 7.34096 -0.014382 -0.000744 0.005099 -In 7.52616 7.52616 10.22268 -0.001461 -0.001461 -0.01368 -In 1.43357 10.24473 7.34334 -0.009713 -0.002349 0.002253 -In 1.43271 7.31213 10.21943 -0.004058 -0.00811 -0.000488 -In 10.24473 1.43357 7.34334 -0.002349 -0.009713 0.002253 -In 10.26015 7.29777 1.49547 -0.009334 -0.005927 -0.017482 -In 7.31213 1.43271 10.21943 -0.00811 -0.004058 -0.000488 -In 7.29777 10.26015 1.49547 -0.005927 -0.009334 -0.017482 -In 10.25952 10.25952 4.35881 -0.00758 -0.00758 0.018798 -In 10.2445 4.41624 10.21928 0.001856 0.004121 0.001704 -In 4.41624 10.2445 10.21928 0.004121 0.001856 0.001704 -In 7.29734 7.29734 4.35835 -0.002127 -0.002127 0.026098 -In 7.31158 4.41463 7.34402 -0.003421 0.019068 -0.00334 -In 4.41463 7.31158 7.34402 0.019068 -0.003421 -0.00334 -In 1.42711 1.42711 10.23243 -0.00468 -0.00468 -0.003556 -In 1.46391 10.24434 1.437 0.001694 -0.0035 -0.006113 -In 10.24434 1.46391 1.437 -0.0035 0.001694 -0.006113 -In 1.46462 7.31237 4.41832 -0.003629 0.003135 -0.001267 -In 1.42767 4.42052 7.32939 -0.006067 0.013035 0.00903 -In 7.31237 1.46462 4.41832 0.003135 -0.003629 -0.001267 -In 4.42052 1.42767 7.32939 0.013035 -0.006067 0.00903 -In 7.31319 4.38449 1.43714 -0.003873 0.002747 -0.004509 -In 4.38449 7.31319 1.43714 0.002747 -0.003873 -0.004509 -In 10.24468 4.38391 4.41831 -0.007024 0.005346 0.000262 -In 4.38391 10.24468 4.41831 0.005346 -0.007024 0.000262 -In 4.42129 4.42129 10.23296 0.016174 0.016174 -0.006398 -In 1.46187 1.46187 4.39929 0.016668 0.016668 -0.010914 -In 1.46282 4.38585 1.45676 0.005629 -0.000569 0.006191 -In 4.38585 1.46282 1.45676 -0.000569 0.005629 0.006191 -In 4.38599 4.38599 4.39877 -0.007342 -0.007342 -0.004735 -P 11.60169 11.60169 8.84049 -0.007647 -0.007647 -0.001708 -P 11.68267 8.75703 -0.00394 -0.00175 0.01275 -0.011247 -P 8.75703 11.68267 -0.00394 0.01275 -0.00175 -0.011247 -P 11.68243 8.79824 5.85875 0.002759 0.008463 0.010428 -P 11.60222 5.95466 8.72213 -0.001325 -0.002916 0.002835 -P 8.79824 11.68243 5.85875 0.008463 0.002759 0.010428 -P 8.79806 5.8748 -0.00437 0.010767 -0.00465 -0.002649 -P 5.95466 11.60222 8.72213 -0.002916 -0.001325 0.002835 -P 5.8748 8.79806 -0.00437 -0.00465 0.010767 -0.002649 -P 8.75716 5.87306 5.85865 0.003511 0.004931 0.01372 -P 5.87306 8.75716 5.85865 0.004931 0.003511 0.01372 -P 5.95755 5.95755 8.84073 -0.020788 -0.020788 -0.005228 -P 2.92457 8.77716 8.78179 -0.004038 0.0134 -6.7e-5 -P 8.77716 2.92457 8.78179 0.0134 -0.004038 -6.7e-5 -P 8.77767 8.77767 2.9266 0.009059 0.009059 0.003822 -P 2.93747 11.70213 11.68325 0.0004 -0.00702 -0.000893 -P 11.70213 2.93747 11.68325 -0.00702 0.0004 -0.000893 -P 0.01318 0.01318 2.89941 -0.000896 -0.000896 0.00235 -P 2.91126 11.7023 5.8797 -0.001493 -0.007426 -0.003158 -P 11.7023 2.91126 5.8797 -0.007426 -0.001493 -0.003158 -P 2.91086 5.85526 11.68326 0.004999 -0.002002 0.002234 -P 0.01234 5.83675 2.95614 0.009368 -0.011138 -0.006375 -P 5.85526 2.91086 11.68326 -0.002002 0.004999 0.002234 -P 5.83675 0.01234 2.95614 -0.011138 0.009368 -0.006375 -P 2.93683 5.85511 5.87982 0.005556 -0.006355 -0.003787 -P 5.85511 2.93683 5.87982 -0.006355 0.005556 -0.003787 -P 5.836 5.836 2.89916 -0.005265 -0.005265 0.002331 -P 2.92449 2.92449 8.78105 -0.000126 -0.000126 0.003145 -P 2.92396 8.77832 2.92721 0.001684 0.003814 0.004187 -P 8.77832 2.92396 2.92721 0.003814 0.001684 0.004187 -P 2.92405 2.92405 2.92731 -0.000837 -0.000837 0.009889 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90461147 stress="-17.60182 -0.03804 -0.01523 -0.03804 -17.60182 -0.01523 -0.01523 -0.01523 -14.14192" pbc="T T T" -In 10.03004 10.03004 10.21907 0.010624 0.010624 -0.011805 -In 10.03317 7.52372 7.34325 0.001298 -0.012398 0.004788 -In 7.52372 10.03317 7.34325 -0.012398 0.001298 0.004788 -In 7.52449 7.52449 10.22019 -0.001264 -0.001264 -0.011885 -In 1.43415 10.24502 7.34316 -0.008528 -0.002563 0.001139 -In 1.43314 7.3115 10.21974 -0.002001 -0.005178 -0.000451 -In 10.24502 1.43415 7.34316 -0.002563 -0.008528 0.001139 -In 10.25942 7.29816 1.4942 -0.005717 -0.005025 -0.014041 -In 7.3115 1.43314 10.21974 -0.005178 -0.002001 -0.000451 -In 7.29816 10.25942 1.4942 -0.005025 -0.005717 -0.014041 -In 10.25864 10.25864 4.3599 -0.003936 -0.003936 0.017354 -In 10.24487 4.416 10.21957 0.000704 0.000771 0.000931 -In 4.416 10.24487 10.21957 0.000771 0.000704 0.000931 -In 7.29772 7.29772 4.35967 -0.001495 -0.001495 0.022035 -In 7.31086 4.4144 7.34368 0.000776 0.013786 -0.002599 -In 4.4144 7.31086 7.34368 0.013786 0.000776 -0.002599 -In 1.42785 1.42785 10.23293 -0.005708 -0.005708 -0.002795 -In 1.46347 10.24399 1.43665 0.000501 -0.002683 -0.003375 -In 10.24399 1.46347 1.43665 -0.002683 0.000501 -0.003375 -In 1.46407 7.31281 4.41826 -0.003468 0.003065 -0.000645 -In 1.42826 4.42029 7.32903 -0.00578 0.009987 0.007487 -In 7.31281 1.46407 4.41826 0.003065 -0.003468 -0.000645 -In 4.42029 1.42826 7.32903 0.009987 -0.00578 0.007487 -In 7.31357 4.38505 1.43707 -0.003905 0.002476 -0.003344 -In 4.38505 7.31357 1.43707 0.002476 -0.003905 -0.003344 -In 10.24422 4.38444 4.41845 -0.006106 0.004837 -0.000785 -In 4.38444 10.24422 4.41845 0.004837 -0.006106 -0.000785 -In 4.42118 4.42118 10.23341 0.01267 0.01267 -0.004446 -In 1.46187 1.46187 4.3984 0.01253 0.01253 -0.006871 -In 1.46264 4.38612 1.45775 0.005551 -0.001466 0.002333 -In 4.38612 1.46264 1.45775 -0.001466 0.005551 0.002333 -In 4.38607 4.38607 4.39802 -0.00625 -0.00625 -0.003247 -P 11.60308 11.60308 8.83955 -0.006424 -0.006424 0.000519 -P 11.68231 8.75724 -0.00519 -0.002158 0.012566 -0.010327 -P 8.75724 11.68231 -0.00519 0.012566 -0.002158 -0.010327 -P 11.68198 8.79828 5.85996 0.00349 0.004153 0.009697 -P 11.60364 5.9531 8.72283 -0.002102 -0.000708 0.002321 -P 8.79828 11.68198 5.85996 0.004153 0.00349 0.009697 -P 8.79806 5.87506 -0.00547 0.006056 -0.003872 -0.002998 -P 5.9531 11.60364 8.72283 -0.000708 -0.002102 0.002321 -P 5.87506 8.79806 -0.00547 -0.003872 0.006056 -0.002998 -P 8.75735 5.87337 5.85998 0.003688 0.0045 0.011279 -P 5.87337 8.75735 5.85998 0.0045 0.003688 0.011279 -P 5.95584 5.95584 8.83996 -0.017122 -0.017122 -0.00385 -P 2.92456 8.77727 8.78188 -0.002207 0.009857 -0.000568 -P 8.77727 2.92456 8.78188 0.009857 -0.002207 -0.000568 -P 8.77783 8.77783 2.92658 0.004662 0.004662 0.003455 -P 2.93751 11.70205 11.6839 -0.000123 -0.004252 -0.000968 -P 11.70205 2.93751 11.6839 -0.004252 -0.000123 -0.000968 -P 0.01226 0.01226 2.89977 0.000501 0.000501 0.00131 -P 2.91155 11.70232 5.87905 -0.001858 -0.005811 -0.002454 -P 11.70232 2.91155 5.87905 -0.005811 -0.001858 -0.002454 -P 2.91121 5.85513 11.68403 0.003973 -0.002074 0.002066 -P 0.01172 5.83727 2.95584 0.007143 -0.008585 -0.0056 -P 5.85513 2.91121 11.68403 -0.002074 0.003973 0.002066 -P 5.83727 0.01172 2.95584 -0.008585 0.007143 -0.0056 -P 2.93683 5.85487 5.87902 0.003717 -0.004024 -0.003524 -P 5.85487 2.93683 5.87902 -0.004024 0.003717 -0.003524 -P 5.83654 5.83654 2.89948 -0.003889 -0.003889 0.002136 -P 2.92471 2.92471 8.7812 7.5e-5 7.5e-5 0.002248 -P 2.92404 8.77838 2.92712 0.001101 0.003527 0.004358 -P 8.77838 2.92404 2.92712 0.003527 0.001101 0.004358 -P 2.92399 2.92399 2.92759 9.7e-5 9.7e-5 0.006398 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90518366 stress="-17.47491 -0.01635 -0.0057 -0.01635 -17.47491 -0.0057 -0.0057 -0.0057 -14.23372" pbc="T T T" -In 10.03517 10.03517 10.21137 0.011468 0.011468 -0.008746 -In 10.03738 7.51831 7.35011 0.008358 -0.007269 0.00571 -In 7.51831 10.03738 7.35011 -0.007269 0.008358 0.00571 -In 7.51948 7.51948 10.21274 -0.001575 -0.001575 -0.008289 -In 1.43588 10.24591 7.34265 -0.004628 -0.002896 -0.002238 -In 1.43445 7.3096 10.22068 0.004292 0.00325 -0.000326 -In 10.24591 1.43588 7.34265 -0.002896 -0.004628 -0.002238 -In 10.25724 7.29933 1.49042 0.004992 -0.002245 -0.003993 -In 7.3096 1.43445 10.22068 0.00325 0.004292 -0.000326 -In 7.29933 10.25724 1.49042 -0.002245 0.004992 -0.003993 -In 10.256 10.256 4.36319 0.006816 0.006816 0.013407 -In 10.24597 4.41529 10.22044 -0.002456 -0.009485 -0.00125 -In 4.41529 10.24597 10.22044 -0.009485 -0.002456 -0.00125 -In 7.29889 7.29889 4.36364 0.000615 0.000615 0.010426 -In 7.3087 4.4137 7.34266 0.012897 -0.002266 -0.000544 -In 4.4137 7.3087 7.34266 -0.002266 0.012897 -0.000544 -In 1.43006 1.43006 10.23443 -0.008435 -0.008435 -0.000375 -In 1.46215 10.24292 1.43562 -0.003447 -0.000449 0.004518 -In 10.24292 1.46215 1.43562 -0.000449 -0.003447 0.004518 -In 1.46243 7.31412 4.4181 -0.003323 0.002942 0.001153 -In 1.43003 4.41961 7.32794 -0.004485 0.000716 0.002847 -In 7.31412 1.46243 4.4181 0.002942 -0.003323 0.001153 -In 4.41961 1.43003 7.32794 0.000716 -0.004485 0.002847 -In 7.31472 4.38673 1.43687 -0.00391 0.002031 0.000112 -In 4.38673 7.31472 1.43687 0.002031 -0.00391 0.000112 -In 10.24285 4.38604 4.41889 -0.003478 0.00358 -0.003898 -In 4.38604 10.24285 4.41889 0.00358 -0.003478 -0.003898 -In 4.42086 4.42086 10.23475 0.002034 0.002034 0.001757 -In 1.46185 1.46185 4.39573 1.0e-6 1.0e-6 0.004652 -In 1.4621 4.38694 1.46074 0.005152 -0.004 -0.008657 -In 4.38694 1.4621 1.46074 -0.004 0.005152 -0.008657 -In 4.38632 4.38632 4.39577 -0.002854 -0.002854 0.000607 -P 11.60725 11.60725 8.83674 -0.002488 -0.002488 0.007238 -P 11.6812 8.75787 -0.00897 -0.003558 0.012023 -0.007683 -P 8.75787 11.6812 -0.00897 0.012023 -0.003558 -0.007683 -P 11.68064 8.79842 5.86358 0.005495 -0.008783 0.007588 -P 11.60792 5.94842 8.72493 -0.004239 0.00572 0.000726 -P 8.79842 11.68064 5.86358 -0.008783 0.005495 0.007588 -P 8.79808 5.87583 -0.00875 -0.008119 -0.00141 -0.004133 -P 5.94842 11.60792 8.72493 0.00572 -0.004239 0.000726 -P 5.87583 8.79808 -0.00875 -0.00141 -0.008119 -0.004133 -P 8.75791 5.8743 5.86397 0.004199 0.003378 0.004053 -P 5.8743 8.75791 5.86397 0.003378 0.004199 0.004053 -P 5.95071 5.95071 8.83764 -0.006282 -0.006282 0.000284 -P 2.92453 8.77761 8.78214 0.003241 -0.000746 -0.002055 -P 8.77761 2.92453 8.78214 -0.000746 0.003241 -0.002055 -P 8.77833 8.77833 2.92653 -0.008517 -0.008517 0.002286 -P 2.93766 11.70181 11.68583 -0.001731 0.003997 -0.001158 -P 11.70181 2.93766 11.68583 0.003997 -0.001731 -0.001158 -P 0.0095 0.0095 2.90086 0.00474 0.00474 -0.001842 -P 2.9124 11.70237 5.8771 -0.002939 -0.001037 -0.000388 -P 11.70237 2.9124 5.8771 -0.001037 -0.002939 -0.000388 -P 2.91223 5.85473 11.68633 0.000901 -0.002252 0.001602 -P 0.00985 5.83886 2.95494 0.000486 -0.000964 -0.003265 -P 5.85473 2.91223 11.68633 -0.002252 0.000901 0.001602 -P 5.83886 0.00985 2.95494 -0.000964 0.000486 -0.003265 -P 2.93681 5.85413 5.87663 -0.001827 0.002993 -0.002773 -P 5.85413 2.93681 5.87663 0.002993 -0.001827 -0.002773 -P 5.83814 5.83814 2.90044 0.000192 0.000192 0.001532 -P 2.92535 2.92535 8.78164 0.000655 0.000655 -0.000459 -P 2.92428 8.77858 2.92685 -0.000647 0.002654 0.004868 -P 8.77858 2.92428 2.92685 0.002654 -0.000647 0.004868 -P 2.92382 2.92382 2.92844 0.002921 0.002921 -0.00411 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.83292027 stress="-19.91735 0.02933 -0.29275 0.02933 -19.91735 -0.29275 -0.29275 -0.29275 -14.70088" pbc="T T T" -In 9.97073 9.97073 10.23073 0.046215 0.046215 0.017248 -In 9.97041 7.59148 7.33027 0.048387 -0.065903 -0.008483 -In 7.59148 9.97041 7.33027 -0.065903 0.048387 -0.008483 -In 7.59216 7.59216 10.23121 -0.058768 -0.058768 0.013229 -In 1.42058 10.24695 7.33849 0.043969 -0.021381 0.021718 -In 1.42076 7.31549 10.22265 0.043049 0.006734 -0.020327 -In 10.24695 1.42058 7.33849 -0.021381 0.043969 0.021718 -In 10.26611 7.29587 1.49941 -0.039286 0.014242 -0.00666 -In 7.31549 1.42076 10.22265 0.006734 0.043049 -0.020327 -In 7.29587 10.26611 1.49941 0.014242 -0.039286 -0.00666 -In 10.25844 10.25844 4.3622 -0.039267 -0.039267 0.008471 -In 10.24627 4.42446 10.2228 -0.023713 -0.06655 -0.016108 -In 4.42446 10.24627 10.2228 -0.06655 -0.023713 -0.016108 -In 7.30352 7.30352 4.36191 0.024222 0.024222 0.010378 -In 7.31572 4.42434 7.33834 0.003867 -0.058779 0.023717 -In 4.42434 7.31572 7.33834 -0.058779 0.003867 0.023717 -In 1.3821 1.3821 10.23558 0.101986 0.101986 -0.036359 -In 1.443 10.24557 1.44607 0.071831 -0.026979 -0.022855 -In 10.24557 1.443 1.44607 -0.026979 0.071831 -0.022855 -In 1.44734 7.32115 4.4083 0.093635 0.009555 0.024389 -In 1.38746 4.45877 7.33193 0.144493 -0.159963 0.078155 -In 7.32115 1.44734 4.4083 0.009555 0.093635 0.024389 -In 4.45877 1.38746 7.33193 -0.159963 0.144493 0.078155 -In 7.31444 4.40369 1.44372 -0.00434 -0.091395 -0.034055 -In 4.40369 7.31444 1.44372 -0.091395 -0.00434 -0.034055 -In 10.24335 4.39828 4.41098 -0.029164 -0.106815 0.022221 -In 4.39828 10.24335 4.41098 -0.106815 -0.029164 0.022221 -In 4.45797 4.45797 10.22979 -0.189462 -0.189462 -0.101162 -In 1.46761 1.46761 4.39587 0.029873 0.029873 0.038987 -In 1.46495 4.38288 1.45393 0.021131 -0.025275 -0.053864 -In 4.38288 1.46495 1.45393 -0.025275 0.021131 -0.053864 -In 4.38513 4.38513 4.39971 -0.020727 -0.020727 0.051154 -P 11.55242 11.55242 8.84476 0.040285 0.040285 -0.003197 -P 11.6726 8.75975 11.70568 0.017359 0.001694 0.005462 -P 8.75975 11.6726 11.70568 0.001694 0.017359 0.005462 -P 11.67285 8.80038 5.85574 0.030809 -0.006209 0.014866 -P 11.55312 6.00667 8.7171 0.050337 -0.084966 0.010368 -P 8.80038 11.67285 5.85574 -0.006209 0.030809 0.014866 -P 8.80034 5.8869 11.70553 0.011087 -0.04498 0.002352 -P 6.00667 11.55312 8.7171 -0.084966 0.050337 0.010368 -P 5.8869 8.80034 11.70553 -0.04498 0.011087 0.002352 -P 8.76035 5.88709 5.85597 0.013294 -0.05952 0.015035 -P 5.88709 8.76035 5.85597 -0.05952 0.013294 0.015035 -P 6.00598 6.00598 8.84421 -0.086047 -0.086047 -0.014009 -P 2.9157 8.78025 8.78064 0.071749 0.007913 -0.002936 -P 8.78025 2.9157 8.78064 0.007913 0.071749 -0.002936 -P 8.78033 8.78033 2.92748 0.005976 0.005976 -0.021578 -P 2.92311 11.69455 11.69463 0.072509 -0.015575 -0.068995 -P 11.69455 2.92311 11.69463 -0.015575 0.072509 -0.068995 -P 0.00736 0.00736 2.91908 0.058349 0.058349 -0.0584 -P 2.91165 11.69612 5.87354 0.036538 -0.013272 0.024177 -P 11.69612 2.91165 5.87354 -0.013272 0.036538 0.024177 -P 2.91162 5.86323 11.68713 0.046794 -0.003716 -0.033262 -P 0.01773 5.83482 2.94979 -0.012634 -0.019384 -0.011634 -P 5.86323 2.91162 11.68713 -0.003716 0.046794 -0.033262 -P 5.83482 0.01773 2.94979 -0.019384 -0.012634 -0.011634 -P 2.92451 5.86481 5.86874 0.063284 -0.02096 0.083381 -P 5.86481 2.92451 5.86874 -0.02096 0.063284 0.083381 -P 5.84552 5.84552 2.91904 -0.070956 -0.070956 -0.07579 -P 2.89695 2.89695 8.78932 0.187341 0.187341 -0.058599 -P 2.91993 8.77942 2.91905 0.045676 0.007977 0.048232 -P 8.77942 2.91993 2.91905 0.007977 0.045676 0.048232 -P 2.92753 2.92753 2.92159 -0.006175 -0.006175 0.039843 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90392884 stress="-17.12057 0.02645 0.01197 0.02645 -17.12057 0.01197 0.01197 0.01197 -14.35603" pbc="T T T" -In 10.04544 10.04544 10.19597 0.012177 0.012177 -0.003573 -In 10.04579 7.50748 7.36383 0.021618 0.004486 0.008662 -In 7.50748 10.04579 7.36383 0.004486 0.021618 0.008662 -In 7.50947 7.50947 10.19785 -0.00076 -0.00076 -0.002716 -In 1.43933 10.24769 7.34161 0.001625 -0.004468 -0.00834 -In 1.43705 7.30582 10.22254 0.015783 0.021164 -0.000777 -In 10.24769 1.43933 7.34161 -0.004468 0.001625 -0.00834 -In 10.25288 7.30167 1.48284 0.027357 0.002779 0.018189 -In 7.30582 1.43705 10.22254 0.021164 0.015783 -0.000777 -In 7.30167 10.25288 1.48284 0.002779 0.027357 0.018189 -In 10.25071 10.25071 4.36976 0.029665 0.029665 0.003946 -In 10.24817 4.41387 10.22218 -0.009572 -0.029135 -0.00656 -In 4.41387 10.24817 10.22218 -0.029135 -0.009572 -0.00656 -In 7.30122 7.30122 4.37158 0.003921 0.003921 -0.015064 -In 7.30438 4.41232 7.34062 0.038274 -0.03298 0.004206 -In 4.41232 7.30438 7.34062 -0.03298 0.038274 0.004206 -In 1.43449 1.43449 10.23743 -0.015313 -0.015313 0.003275 -In 1.45952 10.24079 1.43355 -0.010384 0.004945 0.020904 -In 10.24079 1.45952 1.43355 0.004945 -0.010384 0.020904 -In 1.45915 7.31675 4.41777 -0.002185 0.001755 0.004897 -In 1.43358 4.41824 7.32578 -0.00309 -0.017331 -0.00562 -In 7.31675 1.45915 4.41777 0.001755 -0.002185 0.004897 -In 4.41824 1.43358 7.32578 -0.017331 -0.00309 -0.00562 -In 7.31702 4.39008 1.43645 -0.004772 0.000265 0.007061 -In 4.39008 7.31702 1.43645 0.000265 -0.004772 0.007061 -In 10.24009 4.38923 4.41978 0.002698 0.000327 -0.010278 -In 4.38923 10.24009 4.41978 0.000327 0.002698 -0.010278 -In 4.42021 4.42021 10.23743 -0.019056 -0.019056 0.012842 -In 1.46182 1.46182 4.39038 -0.025239 -0.025239 0.029282 -In 1.46101 4.38857 1.46672 0.004783 -0.009514 -0.031832 -In 4.38857 1.46101 1.46672 -0.009514 0.004783 -0.031832 -In 4.38681 4.38681 4.39127 0.003722 0.003722 0.009766 -P 11.6156 11.6156 8.83111 0.006409 0.006409 0.020956 -P 11.679 8.75912 -0.01652 -0.006968 0.011032 -0.002793 -P 8.75912 11.679 -0.01652 0.011032 -0.006968 -0.002793 -P 11.67796 8.7987 5.87082 0.008815 -0.034698 0.003638 -P 11.61648 5.93907 8.72913 -0.007723 0.017808 -0.002691 -P 8.7987 11.67796 5.87082 -0.034698 0.008815 0.003638 -P 8.7981 5.87737 -0.01531 -0.036675 0.003996 -0.006645 -P 5.93907 11.61648 8.72913 0.017808 -0.007723 -0.002691 -P 5.87737 8.7981 -0.01531 0.003996 -0.036675 -0.006645 -P 8.75903 5.87616 5.87194 0.005182 0.001809 -0.010099 -P 5.87616 8.75903 5.87194 0.001809 0.005182 -0.010099 -P 5.94045 5.94045 8.83299 0.014705 0.014705 0.008637 -P 2.92448 8.7783 8.78266 0.013953 -0.021837 -0.004957 -P 8.7783 2.92448 8.78266 -0.021837 0.013953 -0.004957 -P 8.77932 8.77932 2.92642 -0.034766 -0.034766 -0.000285 -P 2.93794 11.70133 11.6897 -0.004995 0.02031 -0.001473 -P 11.70133 2.93794 11.6897 0.02031 -0.004995 -0.001473 -P 0.00398 0.00398 2.90303 0.013637 0.013637 -0.008362 -P 2.91412 11.70248 5.8732 -0.005055 0.008259 0.003743 -P 11.70248 2.91412 5.8732 0.008259 -0.005055 0.003743 -P 2.91428 5.85392 11.69094 -0.005215 -0.002441 0.000687 -P 0.00611 5.84203 2.95314 -0.012531 0.013954 0.001508 -P 5.85392 2.91428 11.69094 -0.002441 -0.005215 0.000687 -P 5.84203 0.00611 2.95314 0.013954 -0.012531 0.001508 -P 2.93677 5.85267 5.87185 -0.012907 0.017075 -0.001239 -P 5.85267 2.93677 5.87185 0.017075 -0.012907 -0.001239 -P 5.84134 5.84134 2.90236 0.008074 0.008074 0.00026 -P 2.92663 2.92663 8.78254 0.001799 0.001799 -0.005891 -P 2.92477 8.77897 2.92631 -0.004108 0.000865 0.005907 -P 8.77897 2.92477 2.92631 0.000865 -0.004108 0.005907 -P 2.92348 2.92348 2.93013 0.00869 0.00869 -0.025267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512546 stress="-17.34461 -0.00363 -0.00027 -0.00363 -17.34461 -0.00027 -0.00027 -0.00027 -14.24972" pbc="T T T" -In 10.03834 10.03834 10.20662 0.011263 0.011263 -0.006115 -In 10.03997 7.51497 7.35433 0.011991 -0.003139 0.005459 -In 7.51497 10.03997 7.35433 -0.003139 0.011991 0.005459 -In 7.5164 7.5164 10.20815 -0.000798 -0.000798 -0.00535 -In 1.43694 10.24646 7.34233 -0.0029 -0.003578 -0.004071 -In 1.43525 7.30844 10.22125 0.00775 0.009003 -0.000534 -In 10.24646 1.43694 7.34233 -0.003578 -0.0029 -0.004071 -In 10.2559 7.30005 1.48808 0.012011 -0.000761 0.00303 -In 7.30844 1.43525 10.22125 0.009003 0.00775 -0.000534 -In 7.30005 10.2559 1.48808 -0.000761 0.012011 0.00303 -In 10.25437 10.25437 4.36521 0.01401 0.01401 0.010226 -In 10.24665 4.41485 10.22097 -0.004822 -0.015437 -0.003004 -In 4.41485 10.24665 10.22097 -0.015437 -0.004822 -0.003004 -In 7.29961 7.29961 4.36609 0.00153 0.00153 0.002368 -In 7.30737 4.41328 7.34203 0.020954 -0.011601 0.001017 -In 4.41328 7.30737 7.34203 -0.011601 0.020954 0.001017 -In 1.43143 1.43143 10.23536 -0.010744 -0.010744 0.000757 -In 1.46134 10.24226 1.43498 -0.005363 0.001312 0.009731 -In 10.24226 1.46134 1.43498 0.001312 -0.005363 0.009731 -In 1.46142 7.31493 4.418 -0.002808 0.002517 0.002335 -In 1.43112 4.41919 7.32728 -0.004291 -0.004769 0.000242 -In 7.31493 1.46142 4.418 0.002517 -0.002808 0.002335 -In 4.41919 1.43112 7.32728 -0.004769 -0.004291 0.000242 -In 7.31543 4.38776 1.43674 -0.004258 0.001287 0.002292 -In 4.38776 7.31543 1.43674 0.001287 -0.004258 0.002292 -In 10.242 4.38702 4.41917 -0.001478 0.002391 -0.005918 -In 4.38702 10.242 4.41917 0.002391 -0.001478 -0.005918 -In 4.42066 4.42066 10.23557 -0.004359 -0.004359 0.004945 -In 1.46184 1.46184 4.39408 -0.007694 -0.007694 0.012573 -In 1.46176 4.38744 1.46258 0.005102 -0.005829 -0.016091 -In 4.38744 1.46176 1.46258 -0.005829 0.005102 -0.016091 -In 4.38647 4.38647 4.39438 -0.000908 -0.000908 0.003729 -P 11.60982 11.60982 8.83501 -4.0e-6 -4.0e-6 0.011486 -P 11.68053 8.75825 -0.01129 -0.004524 0.011698 -0.006115 -P 8.75825 11.68053 -0.01129 0.011698 -0.004524 -0.006115 -P 11.67981 8.79851 5.86581 0.0066 -0.016769 0.006296 -P 11.61056 5.94554 8.72622 -0.005494 0.009616 -0.000351 -P 8.79851 11.67981 5.86581 -0.016769 0.0066 0.006296 -P 8.79808 5.87631 -0.01077 -0.016867 0.000185 -0.004834 -P 5.94554 11.61056 8.72622 0.009616 -0.005494 -0.000351 -P 5.87631 8.79808 -0.01077 0.000185 -0.016867 -0.004834 -P 8.75825 5.87487 5.86643 0.004487 0.002813 -0.000369 -P 5.87487 8.75825 5.86643 0.002813 0.004487 -0.000369 -P 5.94755 5.94755 8.83621 0.000333 0.000333 0.002907 -P 2.92452 8.77782 8.7823 0.006552 -0.007252 -0.002965 -P 8.77782 2.92452 8.7823 -0.007252 0.006552 -0.002965 -P 8.77863 8.77863 2.92649 -0.016588 -0.016588 0.001543 -P 2.93774 11.70166 11.68702 -0.002717 0.009028 -0.00133 -P 11.70166 2.93774 11.68702 0.009028 -0.002717 -0.00133 -P 0.0078 0.0078 2.90153 0.007525 0.007525 -0.003907 -P 2.91293 11.70241 5.8759 -0.003596 0.001846 0.000963 -P 11.70241 2.91293 5.8759 0.001846 -0.003596 0.000963 -P 2.91286 5.85448 11.68775 -0.000983 -0.002318 0.001227 -P 0.00869 5.83984 2.95438 -0.00346 0.003571 -0.001767 -P 5.85448 2.91286 11.68775 -0.002318 -0.000983 0.001227 -P 5.83984 0.00869 2.95438 0.003571 -0.00346 -0.001767 -P 2.9368 5.85368 5.87516 -0.005206 0.007292 -0.00221 -P 5.85368 2.9368 5.87516 0.007292 -0.005206 -0.00221 -P 5.83912 5.83912 2.90103 0.00258 0.00258 0.001099 -P 2.92574 2.92574 8.78192 0.001009 0.001009 -0.002121 -P 2.92443 8.7787 2.92668 -0.001709 0.002091 0.005183 -P 8.7787 2.92443 2.92668 0.002091 -0.001709 0.005183 -P 2.92371 2.92371 2.92896 0.004677 0.004677 -0.010571 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90542616 stress="-17.26127 -0.00436 0.00192 -0.00436 -17.26127 0.00192 0.00192 0.00192 -14.31506" pbc="T T T" -In 10.04211 10.04211 10.20172 0.007254 0.007254 -0.005618 -In 10.04326 7.5116 7.3587 0.009513 -0.000686 0.00621 -In 7.5116 10.04326 7.3587 -0.000686 0.009513 0.00621 -In 7.51343 7.51343 10.20345 -0.002145 -0.002145 -0.006332 -In 1.43774 10.24673 7.34174 0.000297 -0.003591 -0.001511 -In 1.43655 7.30797 10.22175 0.006082 0.009455 0.00154 -In 10.24673 1.43774 7.34174 -0.003591 0.000297 -0.001511 -In 10.25547 7.30068 1.48609 0.006457 0.000662 0.002159 -In 7.30797 1.43655 10.22175 0.009455 0.006082 0.00154 -In 7.30068 10.25547 1.48609 0.000662 0.006457 0.002159 -In 10.25381 10.25381 4.36784 0.008442 0.008442 0.003027 -In 10.24695 4.41335 10.22127 -0.005417 -0.009575 0.000121 -In 4.41335 10.24695 10.22127 -0.009575 -0.005417 0.000121 -In 7.30039 7.30039 4.36856 -0.001394 -0.001394 -0.001712 -In 7.30758 4.41206 7.34151 0.013299 -0.008553 -0.00076 -In 4.41206 7.30758 7.34151 -0.008553 0.013299 -0.00076 -In 1.43196 1.43196 10.23628 -0.00503 -0.00503 -0.001084 -In 1.4602 10.24173 1.43506 -0.001738 0.002 0.007801 -In 10.24173 1.4602 1.43506 0.002 -0.001738 0.007801 -In 1.46027 7.31587 4.41806 -0.000712 -0.001565 -0.001267 -In 1.43185 4.41845 7.32666 -0.001657 -0.004136 -0.001531 -In 7.31587 1.46027 4.41806 -0.001565 -0.000712 -0.001267 -In 4.41845 1.43185 7.32666 -0.004136 -0.001657 -0.001531 -In 7.3158 4.38882 1.43677 -0.003167 -0.000368 0.004946 -In 4.38882 7.3158 1.43677 -0.000368 -0.003167 0.004946 -In 10.24109 4.38812 4.41901 0.002363 0.00124 -0.004157 -In 4.38812 10.24109 4.41901 0.00124 0.002363 -0.004157 -In 4.42016 4.42016 10.2367 -0.007419 -0.007419 0.004231 -In 1.46129 1.46129 4.39341 -0.0054 -0.0054 0.009422 -In 1.4618 4.38751 1.46319 0.001159 -0.001813 -0.012481 -In 4.38751 1.4618 1.46319 -0.001813 0.001159 -0.012481 -In 4.38655 4.38655 4.39334 0.002687 0.002687 0.004926 -P 11.61225 11.61225 8.83417 0.002793 0.002793 0.002206 -P 11.67957 8.75944 -0.01392 -0.001146 0.007058 -0.001394 -P 8.75944 11.67957 -0.01392 0.007058 -0.001146 -0.001394 -P 11.6795 8.79741 5.86836 0.00215 -0.012751 0.002122 -P 11.61266 5.94349 8.72742 -0.001546 0.004418 0.004844 -P 8.79741 11.6795 5.86836 -0.012751 0.00215 0.002122 -P 8.79691 5.87677 -0.01301 -0.010562 0.001072 -0.003116 -P 5.94349 11.61266 8.72742 0.004418 -0.001546 0.004844 -P 5.87677 8.79691 -0.01301 0.001072 -0.010562 -0.003116 -P 8.75889 5.87561 5.86872 0.005379 0.002123 -0.002916 -P 5.87561 8.75889 5.86872 0.002123 0.005379 -0.002916 -P 5.94459 5.94459 8.83506 0.003748 0.003748 -0.004457 -P 2.92496 8.77751 8.78224 -0.00089 -0.003079 -0.00311 -P 8.77751 2.92496 8.78224 -0.003079 -0.00089 -0.00311 -P 8.77776 8.77776 2.92657 -0.00632 -0.00632 0.002734 -P 2.93764 11.70216 11.68805 -0.006767 0.003982 -0.000783 -P 11.70216 2.93764 11.68805 0.003982 -0.006767 -0.000783 -P 0.00673 0.00673 2.90189 0.006349 0.006349 0.000479 -P 2.91318 11.70257 5.87483 -0.000978 -0.001184 0.001161 -P 11.70257 2.91318 5.87483 -0.001184 -0.000978 0.001161 -P 2.91339 5.85408 11.68918 -0.002209 0.001935 -0.001307 -P 0.00736 5.84101 2.95374 0.001642 0.001445 -0.002517 -P 5.85408 2.91339 11.68918 0.001935 -0.002209 -0.001307 -P 5.84101 0.00736 2.95374 0.001445 0.001642 -0.002517 -P 2.93642 5.85377 5.87362 -0.006343 0.007414 0.001617 -P 5.85377 2.93642 5.87362 0.007414 -0.006343 0.001617 -P 5.84024 5.84024 2.90167 0.002355 0.002355 0.004815 -P 2.92619 2.92619 8.78203 -0.002693 -0.002693 -0.000293 -P 2.92446 8.77896 2.92689 -0.002669 -0.000831 0.001606 -P 8.77896 2.92446 2.92689 -0.000831 -0.002669 0.001606 -P 2.92394 2.92394 2.92871 -0.000439 -0.000439 -0.006893 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90536139 stress="-17.12471 -0.00502 0.00502 -0.00502 -17.12471 0.00502 0.00502 0.00502 -14.42503" pbc="T T T" -In 10.04814 10.04814 10.19388 0.000459 0.000459 -0.004991 -In 10.04851 7.50622 7.36569 0.005436 0.003151 0.007817 -In 7.50622 10.04851 7.36569 0.003151 0.005436 0.007817 -In 7.50869 7.50869 10.19593 -0.004433 -0.004433 -0.008509 -In 1.43902 10.24715 7.3408 0.005169 -0.003618 0.002756 -In 1.43863 7.30722 10.22256 0.003169 0.010252 0.004764 -In 10.24715 1.43902 7.3408 -0.003618 0.005169 0.002756 -In 10.25479 7.30168 1.48291 -0.00236 0.002861 0.000963 -In 7.30722 1.43863 10.22256 0.010252 0.003169 0.004764 -In 7.30168 10.25479 1.48291 0.002861 -0.00236 0.000963 -In 10.25293 10.25293 4.37204 -0.000316 -0.000316 -0.00888 -In 10.24743 4.41096 10.22174 -0.00633 1.5e-5 0.005036 -In 4.41096 10.24743 10.22174 1.5e-5 -0.00633 0.005036 -In 7.30165 7.30165 4.37251 -0.00616 -0.00616 -0.008549 -In 7.30792 4.41012 7.34067 0.000969 -0.003493 -0.003524 -In 4.41012 7.30792 7.34067 -0.003493 0.000969 -0.003524 -In 1.43282 1.43282 10.23776 0.004081 0.004081 -0.004186 -In 1.45838 10.24089 1.43519 0.004145 0.003212 0.004696 -In 10.24089 1.45838 1.43519 0.003212 0.004145 0.004696 -In 1.45844 7.31738 4.41817 0.002683 -0.008167 -0.007033 -In 1.43302 4.41728 7.32568 0.002405 -0.002973 -0.004159 -In 7.31738 1.45844 4.41817 -0.008167 0.002683 -0.007033 -In 4.41728 1.43302 7.32568 -0.002973 0.002405 -0.004159 -In 7.31639 4.39052 1.43684 -0.001466 -0.00301 0.009172 -In 4.39052 7.31639 1.43684 -0.00301 -0.001466 0.009172 -In 10.23964 4.38987 4.41876 0.008653 -0.000623 -0.00133 -In 4.38987 10.23964 4.41876 -0.000623 0.008653 -0.00133 -In 4.41937 4.41937 10.2385 -0.012222 -0.012222 0.002837 -In 1.46042 1.46042 4.39233 -0.001652 -0.001652 0.004478 -In 1.46187 4.38761 1.46417 -0.005181 0.004626 -0.006779 -In 4.38761 1.46187 1.46417 0.004626 -0.005181 -0.006779 -In 4.38668 4.38668 4.39167 0.00846 0.00846 0.006914 -P 11.61612 11.61612 8.83285 0.007714 0.007714 -0.012761 -P 11.67804 8.76133 -0.01811 0.004136 -0.000314 0.006066 -P 8.76133 11.67804 -0.01811 -0.000314 0.004136 0.006066 -P 11.67899 8.79566 5.87243 -0.005054 -0.006381 -0.004455 -P 11.61602 5.94022 8.72933 0.005125 -0.004241 0.01318 -P 8.79566 11.67899 5.87243 -0.006381 -0.005054 -0.004455 -P 8.79503 5.87751 -0.0166 -0.000548 0.00257 -0.000414 -P 5.94022 11.61602 8.72933 -0.004241 0.005125 0.01318 -P 5.87751 8.79503 -0.0166 0.00257 -0.000548 -0.000414 -P 8.75991 5.87679 5.87238 0.006859 0.001184 -0.00689 -P 5.87679 8.75991 5.87238 0.001184 0.006859 -0.00689 -P 5.93986 5.93986 8.83323 0.009023 0.009023 -0.016211 -P 2.92567 8.77702 8.78215 -0.012776 0.003609 -0.003306 -P 8.77702 2.92567 8.78215 0.003609 -0.012776 -0.003306 -P 8.77637 8.77637 2.9267 0.00998 0.00998 0.004558 -P 2.93747 11.70295 11.6897 -0.013225 -0.004094 8.0e-5 -P 11.70295 2.93747 11.6897 -0.004094 -0.013225 8.0e-5 -P 0.00501 0.00501 2.90246 0.004509 0.004509 0.007486 -P 2.91357 11.70282 5.87313 0.003196 -0.006032 0.001477 -P 11.70282 2.91357 5.87313 -0.006032 0.003196 0.001477 -P 2.91423 5.85345 11.69145 -0.004149 0.008764 -0.00533 -P 0.00524 5.84288 2.9527 0.009803 -0.001953 -0.003683 -P 5.85345 2.91423 11.69145 0.008764 -0.004149 -0.00533 -P 5.84288 0.00524 2.9527 -0.001953 0.009803 -0.003683 -P 2.93582 5.8539 5.87115 -0.008157 0.007656 0.00772 -P 5.8539 2.93582 5.87115 0.007656 -0.008157 0.00772 -P 5.84201 5.84201 2.90269 0.00194 0.00194 0.010718 -P 2.9269 2.9269 8.78221 -0.008596 -0.008596 0.00263 -P 2.92449 8.77937 2.92722 -0.004209 -0.005488 -0.004069 -P 8.77937 2.92449 2.92722 -0.005488 -0.004209 -0.004069 -P 2.92431 2.92431 2.92832 -0.008592 -0.008592 -0.001043 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90556983 stress="-16.99037 -0.00987 -0.0106 -0.00987 -16.99037 -0.0106 -0.0106 -0.0106 -14.4621" pbc="T T T" -In 10.05205 10.05205 10.18838 -0.000762 -0.000762 -0.002772 -In 10.05239 7.50305 7.3709 0.001067 4.6e-5 0.007792 -In 7.50305 10.05239 7.3709 4.6e-5 0.001067 0.007792 -In 7.50523 7.50523 10.19031 -0.003546 -0.003546 -0.006831 -In 1.44032 10.24709 7.34045 -0.001698 -0.003318 -0.00416 -In 1.44026 7.30768 10.22352 -0.004687 0.008087 0.003716 -In 10.24709 1.44032 7.34045 -0.003318 -0.001698 -0.00416 -In 10.25414 7.30259 1.48096 -0.004607 0.002523 0.002255 -In 7.30768 1.44026 10.22352 0.008087 -0.004687 0.003716 -In 7.30259 10.25414 1.48096 0.002523 -0.004607 0.002255 -In 10.25233 10.25233 4.37392 -0.00111 -0.00111 -0.006022 -In 10.24715 4.40943 10.22251 -0.003917 0.001221 0.006204 -In 4.40943 10.24715 10.22251 0.001221 -0.003917 0.006204 -In 7.30188 7.30188 4.37426 0.001501 0.001501 -0.004513 -In 7.30823 4.40855 7.33981 0.0019 0.002556 -0.005244 -In 4.40855 7.30823 7.33981 0.002556 0.0019 -0.005244 -In 1.43374 1.43374 10.23833 0.002526 0.002526 -0.003906 -In 1.45759 10.24064 1.43571 0.001338 0.002251 0.003518 -In 10.24064 1.45759 1.43571 0.002251 0.001338 0.003518 -In 1.4575 7.31759 4.41759 0.001214 -0.0057 -0.005706 -In 1.43399 4.41625 7.32467 -0.00087 -0.000323 0.000517 -In 7.31759 1.4575 4.41759 -0.0057 0.001214 -0.005706 -In 4.41625 1.43399 7.32467 -0.000323 -0.00087 0.000517 -In 7.31663 4.39134 1.43772 -0.000911 -0.001309 0.004783 -In 4.39134 7.31663 1.43772 -0.001309 -0.000911 0.004783 -In 10.23951 4.39094 4.41847 0.006851 -0.001347 -0.004459 -In 4.39094 10.23951 4.41847 -0.001347 0.006851 -0.004459 -In 4.41774 4.41774 10.23992 -0.00377 -0.00377 -0.004348 -In 1.4597 1.4597 4.39205 0.002339 0.002339 0.006143 -In 1.46144 4.38811 1.46417 -0.004493 0.000522 -0.004572 -In 4.38811 1.46144 1.46417 0.000522 -0.004493 -0.004572 -In 4.38754 4.38754 4.39123 -0.000323 -0.000323 0.009447 -P 11.61933 11.61933 8.83081 0.006973 0.006973 -0.014846 -P 11.67744 8.76252 -0.02024 0.003053 0.00039 0.009043 -P 8.76252 11.67744 -0.02024 0.00039 0.003053 0.009043 -P 11.67819 8.79394 5.87463 -0.002639 0.002598 -0.008384 -P 11.61866 5.93773 8.73177 0.008903 -0.008704 0.01319 -P 8.79394 11.67819 5.87463 0.002598 -0.002639 -0.008384 -P 8.79377 5.87822 -0.01895 0.000368 0.002507 0.005253 -P 5.93773 11.61866 8.73177 -0.008704 0.008903 0.01319 -P 5.87822 8.79377 -0.01895 0.002507 0.000368 0.005253 -P 8.76121 5.87765 5.8741 0.004921 0.001093 -0.004981 -P 5.87765 8.76121 5.8741 0.001093 0.004921 -0.004981 -P 5.93766 5.93766 8.83055 -0.001249 -0.001249 -0.011693 -P 2.92494 8.77703 8.78178 -0.005222 0.003972 0.000536 -P 8.77703 2.92494 8.78178 0.003972 -0.005222 0.000536 -P 8.77639 8.77639 2.9272 0.008657 0.008657 0.000836 -P 2.93613 11.70307 11.69077 -0.005874 -0.006573 -0.001575 -P 11.70307 2.93613 11.69077 -0.006573 -0.005874 -0.001575 -P 0.00432 0.00432 2.90352 0.000509 0.000509 0.007087 -P 2.91412 11.70243 5.87217 0.001675 -0.003806 0.001434 -P 11.70243 2.91412 5.87217 -0.003806 0.001675 0.001434 -P 2.91439 5.85385 11.69243 0.000923 0.006849 -0.003256 -P 0.00478 5.84391 2.9517 0.004506 -0.003184 -0.00615 -P 5.85385 2.91439 11.69243 0.006849 0.000923 -0.003256 -P 5.84391 0.00478 2.9517 -0.003184 0.004506 -0.00615 -P 2.93468 5.8547 5.87027 -0.001773 -4.6e-5 0.00523 -P 5.8547 2.93468 5.87027 -4.6e-5 -0.001773 0.00523 -P 5.84334 5.84334 2.90433 -0.002197 -0.002197 0.002336 -P 2.92656 2.92656 8.78257 -0.006351 -0.006351 -0.002745 -P 2.92413 8.77913 2.92705 -0.000369 -0.001465 -0.000705 -P 8.77913 2.92413 2.92705 -0.001465 -0.000369 -0.000705 -P 2.92375 2.92375 2.92796 -0.001696 -0.001696 0.003267 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.9054704 stress="-16.86459 -0.01527 -0.029 -0.01527 -16.86459 -0.029 -0.029 -0.029 -14.53854" pbc="T T T" -In 10.05672 10.05672 10.18183 -0.001466 -0.001466 -0.001087 -In 10.05701 7.49928 7.37711 -0.003388 -0.004458 0.008879 -In 7.49928 10.05701 7.37711 -0.004458 -0.003388 0.008879 -In 7.50112 7.50112 10.18362 -0.002954 -0.002954 -0.005811 -In 1.44187 10.24702 7.34004 -0.009498 -0.002806 -0.012675 -In 1.44219 7.30824 10.22466 -0.01376 0.005345 0.002599 -In 10.24702 1.44187 7.34004 -0.002806 -0.009498 -0.012675 -In 10.25336 7.30367 1.47863 -0.007427 0.002333 0.003195 -In 7.30824 1.44219 10.22466 0.005345 -0.01376 0.002599 -In 7.30367 10.25336 1.47863 0.002333 -0.007427 0.003195 -In 10.25162 10.25162 4.37615 -0.002222 -0.002222 -0.002034 -In 10.24682 4.4076 10.22342 -0.000975 0.002277 0.007678 -In 4.4076 10.24682 10.22342 0.002277 -0.000975 0.007678 -In 7.30216 7.30216 4.37635 0.010807 0.010807 0.000841 -In 7.30859 4.40668 7.33879 0.003035 0.009403 -0.007436 -In 4.40668 7.30859 7.33879 0.009403 0.003035 -0.007436 -In 1.43485 1.43485 10.239 0.00089 0.00089 -0.003356 -In 1.45665 10.24035 1.43633 -0.002371 0.000981 0.002139 -In 10.24035 1.45665 1.43633 0.000981 -0.002371 0.002139 -In 1.45639 7.31784 4.4169 -0.000967 -0.002547 -0.004163 -In 1.43515 4.41503 7.32346 -0.004562 0.002631 0.006062 -In 7.31784 1.45639 4.4169 -0.002547 -0.000967 -0.004163 -In 4.41503 1.43515 7.32346 0.002631 -0.004562 0.006062 -In 7.31692 4.39231 1.43878 -0.000124 0.001219 -0.000392 -In 4.39231 7.31692 1.43878 0.001219 -0.000124 -0.000392 -In 10.23936 4.39221 4.41813 0.00449 -0.001804 -0.008185 -In 4.39221 10.23936 4.41813 -0.001804 0.00449 -0.008185 -In 4.41579 4.41579 10.2416 0.006102 0.006102 -0.012721 -In 1.45885 1.45885 4.39172 0.006941 0.006941 0.007948 -In 1.46092 4.3887 1.46417 -0.003723 -0.004318 -0.001751 -In 4.3887 1.46092 1.46417 -0.004318 -0.003723 -0.001751 -In 4.38857 4.38857 4.39071 -0.010646 -0.010646 0.012118 -P 11.62314 11.62314 8.82839 0.006427 0.006427 -0.017563 -P 11.67672 8.76393 -0.02278 0.001714 0.001258 0.012528 -P 8.76393 11.67672 -0.02278 0.001258 0.001714 0.012528 -P 11.67725 8.7919 5.87726 0.000145 0.013221 -0.013031 -P 11.62179 5.93476 8.73469 0.01369 -0.014327 0.013389 -P 8.7919 11.67725 5.87726 0.013221 0.000145 -0.013031 -P 8.79227 5.87907 -0.02174 0.001423 0.002463 0.011948 -P 5.93476 11.62179 8.73469 -0.014327 0.01369 0.013389 -P 5.87907 8.79227 -0.02174 0.002463 0.001423 0.011948 -P 8.76274 5.87868 5.87614 0.002656 0.000996 -0.002669 -P 5.87868 8.76274 5.87614 0.000996 0.002656 -0.002669 -P 5.93503 5.93503 8.82736 -0.013786 -0.013786 -0.006572 -P 2.92408 8.77705 8.78135 0.003724 0.004382 0.005132 -P 8.77705 2.92408 8.78135 0.004382 0.003724 0.005132 -P 8.77642 8.77642 2.92779 0.007116 0.007116 -0.003617 -P 2.93455 11.70323 11.69203 0.002855 -0.009555 -0.003411 -P 11.70323 2.93455 11.69203 -0.009555 0.002855 -0.003411 -P 0.0035 0.0035 2.90478 -0.004341 -0.004341 0.006658 -P 2.91477 11.70196 5.87103 -0.00011 -0.001179 0.001289 -P 11.70196 2.91477 5.87103 -0.001179 -0.00011 0.001289 -P 2.91458 5.85433 11.69358 0.006948 0.004571 -0.000693 -P 0.00423 5.84512 2.9505 -0.001836 -0.004627 -0.009129 -P 5.85433 2.91458 11.69358 0.004571 0.006948 -0.000693 -P 5.84512 0.00423 2.9505 -0.004627 -0.001836 -0.009129 -P 2.93333 5.85564 5.86924 0.005794 -0.009221 0.002207 -P 5.85564 2.93333 5.86924 -0.009221 0.005794 0.002207 -P 5.84491 5.84491 2.90629 -0.00705 -0.00705 -0.007577 -P 2.92615 2.92615 8.78299 -0.003676 -0.003676 -0.009158 -P 2.92369 8.77885 2.92686 0.004178 0.003296 0.003263 -P 8.77885 2.92369 2.92686 0.003296 0.004178 0.003263 -P 2.92308 2.92308 2.92754 0.006413 0.006413 0.00839 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90574295 stress="-16.75128 -0.0034 -0.01369 -0.0034 -16.75128 -0.01369 -0.01369 -0.01369 -14.59678" pbc="T T T" -In 10.06038 10.06038 10.17644 0.002774 0.002774 0.000367 -In 10.06048 7.49587 7.38284 0.00262 -0.006978 0.007881 -In 7.49587 10.06048 7.38284 -0.006978 0.00262 0.007881 -In 7.49755 7.49755 10.17774 -0.005474 -0.005474 -0.002855 -In 1.44237 10.24673 7.33869 -0.005164 -0.003002 -0.012841 -In 1.44267 7.30911 10.22579 -0.00821 0.002751 0.004737 -In 10.24673 1.44237 7.33869 -0.003002 -0.005164 -0.012841 -In 10.25213 7.30473 1.477 -0.003837 0.001366 0.003812 -In 7.30911 1.44267 10.22579 0.002751 -0.00821 0.004737 -In 7.30473 10.25213 1.477 0.001366 -0.003837 0.003812 -In 10.25087 10.25087 4.3778 -0.000882 -0.000882 -0.002488 -In 10.24648 4.40631 10.22478 -0.002323 0.003745 0.007777 -In 4.40631 10.24648 10.22478 0.003745 -0.002323 0.007777 -In 7.30325 7.30325 4.3781 0.009155 0.009155 -0.002582 -In 7.30913 4.40591 7.33736 0.00429 0.006016 -0.005374 -In 4.40591 7.30913 7.33736 0.006016 0.00429 -0.005374 -In 1.43581 1.43581 10.23927 -0.000804 -0.000804 -0.001263 -In 1.4557 10.24019 1.43699 -0.002739 0.00159 0.004508 -In 10.24019 1.4557 1.43699 0.00159 -0.002739 0.004508 -In 1.45541 7.31784 4.41601 -0.00022 -0.002606 -0.000978 -In 1.43572 4.41425 7.32297 -0.00422 0.000912 0.005581 -In 7.31784 1.45541 4.41601 -0.002606 -0.00022 -0.000978 -In 4.41425 1.43572 7.32297 0.000912 -0.00422 0.005581 -In 7.31714 4.39319 1.43961 0.00014 0.001545 -0.001994 -In 4.39319 7.31714 1.43961 0.001545 0.00014 -0.001994 -In 10.23959 4.3931 4.41721 0.002844 -0.001486 -0.006058 -In 4.3931 10.23959 4.41721 -0.001486 0.002844 -0.006058 -In 4.41469 4.41469 10.24196 0.005548 0.005548 -0.01197 -In 1.45871 1.45871 4.39208 0.006871 0.006871 0.004466 -In 1.4602 4.38883 1.46403 0.003698 -0.007165 -0.00292 -In 4.38883 1.4602 1.46403 -0.007165 0.003698 -0.00292 -In 4.38855 4.38855 4.39126 -0.009453 -0.009453 0.006153 -P 11.62674 11.62674 8.82504 0.000628 0.000628 -0.009482 -P 11.67628 8.76518 -0.02384 -0.005243 0.002865 0.009615 -P 8.76518 11.67628 -0.02384 0.002865 -0.005243 0.009615 -P 11.6765 8.7913 5.87835 -0.002577 0.004806 -0.009399 -P 11.62542 5.93121 8.73811 0.006171 -0.009349 0.007059 -P 8.7913 11.6765 5.87835 0.004806 -0.002577 -0.009399 -P 8.79117 5.87995 -0.02305 -0.000633 0.003422 0.008268 -P 5.93121 11.62542 8.73811 -0.009349 0.006171 0.007059 -P 5.87995 8.79117 -0.02305 0.003422 -0.000633 0.008268 -P 8.7642 5.8796 5.87759 0.004433 0.001904 -0.002884 -P 5.8796 8.7642 5.87759 0.001904 0.004433 -0.002884 -P 5.93181 5.93181 8.82426 -0.012194 -0.012194 -0.002836 -P 2.92368 8.77742 8.78141 0.006414 0.001663 0.002128 -P 8.77742 2.92368 8.78141 0.001663 0.006414 0.002128 -P 8.77701 8.77701 2.92799 0.002346 0.002346 -0.00358 -P 2.93349 11.70259 11.69279 0.003274 -0.004355 -0.001757 -P 11.70259 2.93349 11.69279 -0.004355 0.003274 -0.001757 -P 0.00249 0.00249 2.90634 -0.001347 -0.001347 0.005072 -P 2.91529 11.70149 5.87021 0.001871 0.001084 0.000846 -P 11.70149 2.91529 5.87021 0.001084 0.001871 0.000846 -P 2.91528 5.85509 11.69446 0.004792 -0.000564 -0.001414 -P 0.00364 5.84574 2.94881 -0.006041 -0.00067 -0.007713 -P 5.85509 2.91528 11.69446 -0.000564 0.004792 -0.001414 -P 5.84574 0.00364 2.94881 -0.00067 -0.006041 -0.007713 -P 2.93269 5.85568 5.86857 0.003405 -0.007163 0.00106 -P 5.85568 2.93269 5.86857 -0.007163 0.003405 0.00106 -P 5.84562 5.84562 2.90727 -0.00585 -0.00585 -0.00035 -P 2.92553 2.92553 8.78261 0.00148 0.00148 -0.007916 -P 2.92367 8.77888 2.92696 0.004546 0.003693 0.002843 -P 8.77888 2.92367 2.92696 0.003693 0.004546 0.002843 -P 2.92306 2.92306 2.92787 0.005888 0.005888 0.003695 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90573085 stress="-16.57399 0.01539 0.0105 0.01539 -16.57399 0.0105 0.0105 0.0105 -14.69776" pbc="T T T" -In 10.06623 10.06623 10.16781 0.009076 0.009076 0.002675 -In 10.06603 7.49041 7.39201 0.011648 -0.01038 0.006015 -In 7.49041 10.06603 7.39201 -0.01038 0.011648 0.006015 -In 7.49183 7.49183 10.16832 -0.008801 -0.008801 0.002262 -In 1.44316 10.24628 7.33654 0.00159 -0.003359 -0.013168 -In 1.44343 7.31051 10.2276 0.000423 -0.001335 0.008107 -In 10.24628 1.44316 7.33654 -0.003359 0.00159 -0.013168 -In 10.25017 7.30642 1.47439 0.001876 -0.000167 0.00484 -In 7.31051 1.44343 10.2276 -0.001335 0.000423 0.008107 -In 7.30642 10.25017 1.47439 -0.000167 0.001876 0.00484 -In 10.24966 10.24966 4.38044 0.001261 0.001261 -0.003261 -In 10.24593 4.40423 10.22694 -0.004513 0.00627 0.007907 -In 4.40423 10.24593 10.22694 0.00627 -0.004513 0.007907 -In 7.30499 7.30499 4.38091 0.006674 0.006674 -0.007868 -In 7.30999 4.40468 7.33508 0.006324 0.000799 -0.00206 -In 4.40468 7.30999 7.33508 0.000799 0.006324 -0.00206 -In 1.43735 1.43735 10.23971 -0.00361 -0.00361 0.002119 -In 1.45418 10.23994 1.43807 -0.003483 0.002514 0.008313 -In 10.23994 1.45418 1.43807 0.002514 -0.003483 0.008313 -In 1.45385 7.31784 4.41458 0.000824 -0.002685 0.004054 -In 1.43663 4.413 7.32217 -0.0038 -0.001757 0.004896 -In 7.31784 1.45385 4.41458 -0.002685 0.000824 0.004054 -In 4.413 1.43663 7.32217 -0.001757 -0.0038 0.004896 -In 7.3175 4.3946 1.44093 0.000576 0.002196 -0.004552 -In 4.3946 7.3175 1.44093 0.002196 0.000576 -0.004552 -In 10.23996 4.39452 4.41572 0.000235 -0.000914 -0.002687 -In 4.39452 10.23996 4.41572 -0.000914 0.000235 -0.002687 -In 4.41295 4.41295 10.24253 0.004774 0.004774 -0.010947 -In 1.45849 1.45849 4.39267 0.006789 0.006789 -0.00096 -In 1.45906 4.38905 1.4638 0.015523 -0.011759 -0.004821 -In 4.38905 1.45906 1.4638 -0.011759 0.015523 -0.004821 -In 4.38853 4.38853 4.39213 -0.007644 -0.007644 -0.003201 -P 11.63251 11.63251 8.81966 -0.008339 -0.008339 0.003255 -P 11.67557 8.76717 -0.02553 -0.016345 0.005541 0.00495 -P 8.76717 11.67557 -0.02553 0.005541 -0.016345 0.00495 -P 11.67529 8.79034 5.88009 -0.006865 -0.008732 -0.00358 -P 11.63123 5.92554 8.74359 -0.005532 -0.001714 -0.002842 -P 8.79034 11.67529 5.88009 -0.008732 -0.006865 -0.00358 -P 8.78942 5.88136 -0.02514 -0.004021 0.004897 0.002357 -P 5.92554 11.63123 8.74359 -0.001714 -0.005532 -0.002842 -P 5.88136 8.78942 -0.02514 0.004897 -0.004021 0.002357 -P 8.76653 5.88106 5.8799 0.007358 0.003339 -0.003187 -P 5.88106 8.76653 5.8799 0.003339 0.007358 -0.003187 -P 5.92665 5.92665 8.81929 -0.010021 -0.010021 0.002953 -P 2.92303 8.778 8.7815 0.010697 -0.002673 -0.002669 -P 8.778 2.92303 8.7815 -0.002673 0.010697 -0.002669 -P 8.77796 8.77796 2.9283 -0.005292 -0.005292 -0.003552 -P 2.9318 11.70157 11.694 0.003941 0.004 0.000905 -P 11.70157 2.9318 11.694 0.004 0.003941 0.000905 -P 0.00087 0.00087 2.90882 0.003448 0.003448 0.002551 -P 2.91612 11.70073 5.86889 0.00503 0.004722 0.000112 -P 11.70073 2.91612 5.86889 0.004722 0.00503 0.000112 -P 2.91641 5.85629 11.69587 0.001332 -0.008805 -0.002565 -P 0.0027 5.84673 2.94609 -0.012784 0.00565 -0.005462 -P 5.85629 2.91641 11.69587 -0.008805 0.001332 -0.002565 -P 5.84673 0.0027 2.94609 0.00565 -0.012784 -0.005462 -P 2.93167 5.85573 5.8675 -0.000407 -0.003907 -0.000802 -P 5.85573 2.93167 5.8675 -0.003907 -0.000407 -0.000802 -P 5.84676 5.84676 2.90884 -0.003955 -0.003955 0.011199 -P 2.92454 2.92454 8.78199 0.009768 0.009768 -0.005959 -P 2.92364 8.77893 2.92713 0.005136 0.004333 0.002185 -P 8.77893 2.92364 2.92713 0.004333 0.005136 0.002185 -P 2.92301 2.92301 2.9284 0.005042 0.005042 -0.003759 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90402076 stress="-16.23508 0.05304 0.05895 0.05304 -16.23508 0.05895 0.05895 0.05895 -14.92337" pbc="T T T" -In 10.07795 10.07795 10.15056 0.018621 0.018621 0.008546 -In 10.07714 7.4795 7.41036 0.026598 -0.014725 0.001078 -In 7.4795 10.07714 7.41036 -0.014725 0.026598 0.001078 -In 7.48041 7.48041 10.1495 -0.012495 -0.012495 0.014019 -In 1.44475 10.24537 7.33223 0.014578 -0.004265 -0.013233 -In 1.44494 7.31331 10.23122 0.017137 -0.009562 0.014221 -In 10.24537 1.44475 7.33223 -0.004265 0.014578 -0.013233 -In 10.24626 7.30982 1.46918 0.013775 -0.003663 0.00751 -In 7.31331 1.44494 10.23122 -0.009562 0.017137 0.014221 -In 7.30982 10.24626 1.46918 -0.003663 0.013775 0.00751 -In 10.24725 10.24725 4.38571 0.005893 0.005893 -0.005302 -In 10.24483 4.40007 10.23127 -0.009013 0.012248 0.007534 -In 4.40007 10.24483 10.23127 0.012248 -0.009013 0.007534 -In 7.30848 7.30848 4.38653 0.001306 0.001306 -0.019056 -In 7.31171 4.40223 7.33053 0.010449 -0.00898 0.005002 -In 4.40223 7.31171 7.33053 -0.00898 0.010449 0.005002 -In 1.44044 1.44044 10.2406 -0.009997 -0.009997 0.00931 -In 1.45114 10.23943 1.44021 -0.005243 0.004135 0.015708 -In 10.23943 1.45114 1.44021 0.004135 -0.005243 0.015708 -In 1.45072 7.31784 4.41173 0.002731 -0.002668 0.014432 -In 1.43847 4.4105 7.32059 -0.003532 -0.006434 0.003475 -In 7.31784 1.45072 4.41173 -0.002668 0.002731 0.014432 -In 4.4105 1.43847 7.32059 -0.006434 -0.003532 0.003475 -In 7.31822 4.39743 1.44356 0.00163 0.003648 -0.010022 -In 4.39743 7.31822 1.44356 0.003648 0.00163 -0.010022 -In 10.24071 4.39735 4.41276 -0.005157 0.000413 0.004384 -In 4.39735 10.24071 4.41276 0.000413 -0.005157 0.004384 -In 4.40945 4.40945 10.24366 0.003955 0.003955 -0.009002 -In 1.45805 1.45805 4.39384 0.006599 0.006599 -0.011837 -In 1.45677 4.38947 1.46336 0.039256 -0.020955 -0.008654 -In 4.38947 1.45677 1.46336 -0.020955 0.039256 -0.008654 -In 4.38847 4.38847 4.39387 -0.003993 -0.003993 -0.021943 -P 11.64404 11.64404 8.80891 -0.025244 -0.025244 0.027894 -P 11.67415 8.77116 -0.02892 -0.038203 0.011303 -0.004301 -P 8.77116 11.67415 -0.02892 0.011303 -0.038203 -0.004301 -P 11.67288 8.78842 5.88357 -0.014974 -0.036116 0.007985 -P 11.64285 5.91419 8.75456 -0.027895 0.01256 -0.021728 -P 8.78842 11.67288 5.88357 -0.036116 -0.014974 0.007985 -P 8.7859 5.88419 -0.02933 -0.011119 0.007433 -0.009491 -P 5.91419 11.64285 8.75456 0.01256 -0.027895 -0.021728 -P 5.88419 8.7859 -0.02933 0.007433 -0.011119 -0.009491 -P 8.77119 5.88399 5.88452 0.013513 0.005921 -0.003801 -P 5.88399 8.77119 5.88452 0.005921 0.013513 -0.003801 -P 5.91633 5.91633 8.80936 -0.006816 -0.006816 0.013756 -P 2.92174 8.77916 8.78168 0.019229 -0.011295 -0.01227 -P 8.77916 2.92174 8.78168 -0.011295 0.019229 -0.01227 -P 8.77985 8.77985 2.92892 -0.020569 -0.020569 -0.003614 -P 2.92841 11.69953 11.69642 0.005289 0.020935 0.006201 -P 11.69953 2.92841 11.69642 0.020935 0.005289 0.006201 -P -0.00236 -0.00236 2.91379 0.013153 0.013153 -0.002428 -P 2.91779 11.69921 5.86627 0.011324 0.01213 -0.001373 -P 11.69921 2.91779 5.86627 0.01213 0.011324 -0.001373 -P 2.91867 5.8587 11.69869 -0.005645 -0.025409 -0.004926 -P 0.00081 5.84871 2.94066 -0.026239 0.018285 -0.001023 -P 5.8587 2.91867 11.69869 -0.025409 -0.005645 -0.004926 -P 5.84871 0.00081 2.94066 0.018285 -0.026239 -0.001023 -P 2.92963 5.85583 5.86537 -0.00795 0.002515 -0.004538 -P 5.85583 2.92963 5.86537 0.002515 -0.00795 -0.004538 -P 5.84904 5.84904 2.91198 -0.000258 -0.000258 0.034308 -P 2.92256 2.92256 8.78076 0.026552 0.026552 -0.002163 -P 2.92357 8.77903 2.92745 0.006324 0.005629 0.000872 -P 8.77903 2.92357 2.92745 0.005629 0.006324 0.000872 -P 2.92292 2.92292 2.92945 0.003352 0.003352 -0.018574 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90515119 stress="-16.4028 0.03432 0.03473 0.03432 -16.4028 0.03474 0.03473 0.03474 -14.81075" pbc="T T T" -In 10.07212 10.07212 10.15914 0.014282 0.014282 0.005576 -In 10.07162 7.48493 7.40124 0.019575 -0.01289 0.003645 -In 7.48493 10.07162 7.40124 -0.01289 0.019575 0.003645 -In 7.48609 7.48609 10.15886 -0.011001 -0.011001 0.008049 -In 1.44396 10.24582 7.33438 0.008256 -0.003771 -0.013407 -In 1.44419 7.31192 10.22942 0.008948 -0.00544 0.011343 -In 10.24582 1.44396 7.33438 -0.003771 0.008256 -0.013407 -In 10.2482 7.30813 1.47177 0.007718 -0.001777 0.005986 -In 7.31192 1.44419 10.22942 -0.00544 0.008948 0.011343 -In 7.30813 10.2482 1.47177 -0.001777 0.007718 0.005986 -In 10.24845 10.24845 4.38309 0.003511 0.003511 -0.004172 -In 10.24537 4.40214 10.22912 -0.006767 0.009064 0.007887 -In 4.40214 10.24537 10.22912 0.009064 -0.006767 0.007887 -In 7.30675 7.30675 4.38374 0.004122 0.004122 -0.013272 -In 7.31085 4.40345 7.33279 0.008401 -0.004291 0.001328 -In 4.40345 7.31085 7.33279 -0.004291 0.008401 0.001328 -In 1.4389 1.4389 10.24016 -0.006621 -0.006621 0.005646 -In 1.45265 10.23968 1.43914 -0.004398 0.003375 0.012126 -In 10.23968 1.45265 1.43914 0.003375 -0.004398 0.012126 -In 1.45228 7.31784 4.41315 0.001725 -0.002714 0.009122 -In 1.43756 4.41174 7.32138 -0.003545 -0.004258 0.004213 -In 7.31784 1.45228 4.41315 -0.002714 0.001725 0.009122 -In 4.41174 1.43756 7.32138 -0.004258 -0.003545 0.004213 -In 7.31786 4.39602 1.44225 0.001075 0.00297 -0.007169 -In 4.39602 7.31786 1.44225 0.00297 0.001075 -0.007169 -In 10.24034 4.39594 4.41423 -0.002414 -0.000198 0.000719 -In 4.39594 10.24034 4.41423 -0.000198 -0.002414 0.000719 -In 4.41119 4.41119 10.24309 0.004176 0.004176 -0.009973 -In 1.45827 1.45827 4.39326 0.006691 0.006691 -0.00641 -In 1.4579 4.38926 1.46358 0.02738 -0.016369 -0.006751 -In 4.38926 1.4579 1.46358 -0.016369 0.02738 -0.006751 -In 4.3885 4.3885 4.39301 -0.00582 -0.00582 -0.012569 -P 11.6383 11.6383 8.81425 -0.017005 -0.017005 0.01579 -P 11.67485 8.76918 -0.02724 -0.027402 0.008374 0.000272 -P 8.76918 11.67485 -0.02724 0.008374 -0.027402 0.000272 -P 11.67408 8.78938 5.88184 -0.011035 -0.022445 0.002265 -P 11.63707 5.91983 8.74911 -0.01694 0.005618 -0.012492 -P 8.78938 11.67408 5.88184 -0.022445 -0.011035 0.002265 -P 8.78765 5.88278 -0.02725 -0.00754 0.006255 -0.003602 -P 5.91983 11.63707 8.74911 0.005618 -0.01694 -0.012492 -P 5.88278 8.78765 -0.02725 0.006255 -0.00754 -0.003602 -P 8.76887 5.88253 5.88222 0.010403 0.0047 -0.003475 -P 5.88253 8.76887 5.88222 0.0047 0.010403 -0.003475 -P 5.92146 5.92146 8.8143 -0.008228 -0.008228 0.008524 -P 2.92238 8.77858 8.78159 0.014981 -0.007012 -0.007486 -P 8.77858 2.92238 8.78159 -0.007012 0.014981 -0.007486 -P 8.77891 8.77891 2.92861 -0.01297 -0.01297 -0.00356 -P 2.9301 11.70055 11.69522 0.004619 0.012468 0.003579 -P 11.70055 2.9301 11.69522 0.012468 0.004619 0.003579 -P -0.00075 -0.00075 2.91132 0.008297 0.008297 4.4e-5 -P 2.91696 11.69997 5.86757 0.008191 0.008422 -0.000633 -P 11.69997 2.91696 5.86757 0.008422 0.008191 -0.000633 -P 2.91755 5.8575 11.69729 -0.00217 -0.017127 -0.003733 -P 0.00175 5.84772 2.94336 -0.019558 0.011999 -0.003216 -P 5.8575 2.91755 11.69729 -0.017127 -0.00217 -0.003733 -P 5.84772 0.00175 2.94336 0.011999 -0.019558 -0.003216 -P 2.93065 5.85578 5.86643 -0.004213 -0.000668 -0.002679 -P 5.85578 2.93065 5.86643 -0.000668 -0.004213 -0.002679 -P 5.84791 5.84791 2.91042 -0.002072 -0.002072 0.022814 -P 2.92354 2.92354 8.78137 0.018166 0.018166 -0.004024 -P 2.9236 8.77898 2.92729 0.00573 0.004982 0.001531 -P 8.77898 2.9236 2.92729 0.004982 0.00573 0.001531 -P 2.92297 2.92297 2.92893 0.004186 0.004186 -0.011206 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.85053669 stress="-19.87936 -0.19869 0.16567 -0.19869 -19.87936 0.16567 0.16567 0.16567 -14.72939" pbc="T T T" -In 9.97264 9.97264 10.23106 0.036217 0.036217 0.02123 -In 9.97212 7.59017 7.32977 0.044047 -0.080856 -0.003196 -In 7.59017 9.97212 7.32977 -0.080856 0.044047 -0.003196 -In 7.59129 7.59129 10.23185 -0.078194 -0.078194 0.008196 -In 1.42218 10.24653 7.33918 0.039026 -0.026153 0.021189 -In 1.42246 7.31666 10.22187 0.035308 -0.013117 -0.017161 -In 10.24653 1.42218 7.33918 -0.026153 0.039026 0.021189 -In 10.26449 7.29793 1.4992 -0.030799 -0.019441 -0.006638 -In 7.31666 1.42246 10.22187 -0.013117 0.035308 -0.017161 -In 7.29793 10.26449 1.4992 -0.019441 -0.030799 -0.006638 -In 10.2519 10.2519 4.36744 0.061654 0.061654 -0.084461 -In 10.24542 4.41728 10.22211 -0.020939 0.041205 -0.012291 -In 4.41728 10.24542 10.22211 0.041205 -0.020939 -0.012291 -In 7.31049 7.31049 4.36697 -0.094713 -0.094713 -0.07617 -In 7.31703 4.41708 7.33894 -0.020688 0.055682 0.026327 -In 4.41708 7.31703 7.33894 0.055682 -0.020688 0.026327 -In 1.38475 1.38475 10.23465 0.109703 0.109703 -0.03822 -In 1.44498 10.24493 1.44541 0.076276 -0.030738 -0.023691 -In 10.24493 1.44498 1.44541 -0.030738 0.076276 -0.023691 -In 1.4521 7.32528 4.40936 0.054753 -0.06858 0.019491 -In 1.39355 4.44786 7.33686 0.106207 -0.036365 0.023954 -In 7.32528 1.4521 4.40936 -0.06858 0.054753 0.019491 -In 4.44786 1.39355 7.33686 -0.036365 0.106207 0.023954 -In 7.31426 4.39718 1.44155 -0.001867 -0.013245 -0.00933 -In 4.39718 7.31426 1.44155 -0.013245 -0.001867 -0.00933 -In 10.24129 4.3883 4.41375 -0.008004 0.03357 -0.019741 -In 4.3883 10.24129 4.41375 0.03357 -0.008004 -0.019741 -In 4.44655 4.44655 10.22516 -0.067712 -0.067712 -0.058433 -In 1.46918 1.46918 4.39617 0.016123 0.016123 0.056969 -In 1.46482 4.37922 1.45109 0.037917 0.034239 -0.028804 -In 4.37922 1.46482 1.45109 0.034239 0.037917 -0.028804 -In 4.38291 4.38291 4.40248 0.012042 0.012042 0.02617 -P 11.55246 11.55246 8.84495 0.064955 0.064955 -0.009216 -P 11.67222 8.75915 11.70621 0.036309 0.015358 -0.002024 -P 8.75915 11.67222 11.70621 0.015358 0.036309 -0.002024 -P 11.67264 8.80025 5.8553 0.055136 -0.007688 0.033255 -P 11.55361 6.00523 8.71729 0.07216 -0.109037 0.013352 -P 8.80025 11.67264 5.8553 -0.007688 0.055136 0.033255 -P 8.80019 5.88614 11.70596 0.021023 -0.057814 -0.004819 -P 6.00523 11.55361 8.71729 -0.109037 0.07216 0.013352 -P 5.88614 8.80019 11.70596 -0.057814 0.021023 -0.004819 -P 8.76013 5.88645 5.85569 0.026494 -0.084263 0.030319 -P 5.88645 8.76013 5.85569 -0.084263 0.026494 0.030319 -P 6.00409 6.00409 8.84405 -0.100858 -0.100858 -0.019685 -P 2.92242 8.78 8.78065 -0.023089 0.018225 -0.00459 -P 8.78 2.92242 8.78065 0.018225 -0.023089 -0.00459 -P 8.78013 8.78013 2.92777 0.013988 0.013988 -0.041911 -P 2.92892 11.69295 11.69266 -0.002268 0.008268 -0.071199 -P 11.69295 2.92892 11.69266 0.008268 -0.002268 -0.071199 -P 0.01412 0.01412 2.91191 -0.034113 -0.034113 0.042398 -P 2.91665 11.69289 5.87279 -0.044531 0.048153 0.058495 -P 11.69289 2.91665 5.87279 0.048153 -0.044531 0.058495 -P 2.9166 5.86523 11.68749 -0.026959 -0.049983 -0.065238 -P 0.01698 5.8348 2.94626 -0.004338 -0.031047 0.050925 -P 5.86523 2.9166 11.68749 -0.049983 -0.026959 -0.065238 -P 5.8348 0.01698 2.94626 -0.031047 -0.004338 0.050925 -P 2.93122 5.86518 5.87205 -0.034857 -0.043003 0.066304 -P 5.86518 2.93122 5.87205 -0.043003 -0.034857 0.066304 -P 5.83819 5.83819 2.91184 0.024479 0.024479 0.014273 -P 2.9088 2.9088 8.78403 0.057063 0.057063 0.006565 -P 2.92343 8.77914 2.92305 0.002426 0.017538 -0.005212 -P 8.77914 2.92343 2.92305 0.017538 0.002426 -0.005212 -P 2.92755 2.92755 2.92411 -0.010285 -0.010285 0.012935 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90512979 stress="-16.32838 0.03225 0.03289 0.03225 -16.32838 0.03289 0.03289 0.03289 -14.85347" pbc="T T T" -In 10.07474 10.07474 10.15583 0.013538 0.013538 0.005421 -In 10.07423 7.48249 7.40496 0.01871 -0.012744 0.002167 -In 7.48249 10.07423 7.40496 -0.012744 0.01871 0.002167 -In 7.48359 7.48359 10.15528 -0.011244 -0.011244 0.008172 -In 1.44445 10.24557 7.33324 0.008221 -0.004266 -0.011357 -In 1.44467 7.31236 10.23037 0.00892 -0.005573 0.010307 -In 10.24557 1.44445 7.33324 -0.004266 0.008221 -0.011357 -In 10.24758 7.30877 1.47086 0.006692 -0.002061 0.005134 -In 7.31236 1.44467 10.23037 -0.005573 0.00892 0.010307 -In 7.30877 10.24758 1.47086 -0.002061 0.006692 0.005134 -In 10.24804 10.24804 4.38405 0.002758 0.002758 -0.004074 -In 10.24502 4.4015 10.23014 -0.006544 0.009276 0.006858 -In 4.4015 10.24502 10.23014 0.009276 -0.006544 0.006858 -In 7.30752 7.30752 4.38458 0.002358 0.002358 -0.011367 -In 7.31137 4.40288 7.33191 0.006902 -0.003236 0.000897 -In 4.40288 7.31137 7.33191 -0.003236 0.006902 0.000897 -In 1.43938 1.43938 10.24045 -0.006299 -0.006299 0.004045 -In 1.45196 10.23965 1.43982 -0.003519 0.002895 0.010593 -In 10.23965 1.45196 1.43982 0.002895 -0.003519 0.010593 -In 1.45169 7.31778 4.41277 0.001651 -0.002781 0.008564 -In 1.43785 4.41116 7.32115 -0.002548 -0.003139 0.004166 -In 7.31778 1.45169 4.41277 -0.002781 0.001651 0.008564 -In 4.41116 1.43785 7.32115 -0.003139 -0.002548 0.004166 -In 7.31803 4.39664 1.44263 -0.000204 0.003058 -0.007002 -In 4.39664 7.31803 1.44263 0.003058 -0.000204 -0.007002 -In 10.24043 4.3965 4.41366 -0.00285 0.000738 0.0021 -In 4.3965 10.24043 4.41366 0.000738 -0.00285 0.0021 -In 4.41058 4.41058 10.24312 0.003961 0.003961 -0.008734 -In 1.45832 1.45832 4.39336 0.006595 0.006595 -0.007147 -In 1.45801 4.38901 1.46335 0.025544 -0.013356 -0.004831 -In 4.38901 1.45801 1.46335 -0.013356 0.025544 -0.004831 -In 4.38837 4.38837 4.3931 -0.00445 -0.00445 -0.01268 -P 11.64025 11.64025 8.81244 -0.016655 -0.016655 0.014986 -P 11.67401 8.77014 -0.02791 -0.025564 0.008114 -0.00132 -P 8.77014 11.67401 -0.02791 0.008114 -0.025564 -0.00132 -P 11.67338 8.78854 5.88258 -0.010745 -0.023204 0.003799 -P 11.63903 5.91769 8.75103 -0.016708 0.006877 -0.01192 -P 8.78854 11.67338 5.88258 -0.023204 -0.010745 0.003799 -P 8.78679 5.88347 -0.02815 -0.007746 0.006637 -0.003985 -P 5.91769 11.63903 8.75103 0.006877 -0.016708 -0.01192 -P 5.88347 8.78679 -0.02815 0.006637 -0.007746 -0.003985 -P 8.77001 5.88321 5.88307 0.009178 0.005313 -0.002796 -P 5.88321 8.77001 5.88307 0.005313 0.009178 -0.002796 -P 5.91924 5.91924 8.8125 -0.006255 -0.006255 0.007293 -P 2.92243 8.77867 8.78148 0.013121 -0.006756 -0.006509 -P 8.77867 2.92243 8.78148 -0.006756 0.013121 -0.006509 -P 8.77902 8.77902 2.92866 -0.012591 -0.012591 -0.004077 -P 2.92952 11.7004 11.69577 0.003962 0.012502 0.004249 -P 11.7004 2.92952 11.69577 0.012502 0.003962 0.004249 -P -0.00123 -0.00123 2.91231 0.009288 0.009288 0.000861 -P 2.91746 11.69984 5.86704 0.007815 0.00916 -0.002075 -P 11.69984 2.91746 5.86704 0.00916 0.007815 -0.002075 -P 2.91795 5.85763 11.69778 -0.00131 -0.017746 -0.003393 -P 0.00098 5.84836 2.94222 -0.015252 0.009828 -0.002951 -P 5.85763 2.91795 11.69778 -0.017746 -0.00131 -0.003393 -P 5.84836 0.00098 2.94222 0.009828 -0.015252 -0.002951 -P 2.93016 5.85579 5.86595 -0.004597 -0.000531 -0.002662 -P 5.85579 2.93016 5.86595 -0.000531 -0.004597 -0.002662 -P 5.84832 5.84832 2.91151 -0.001319 -0.001319 0.021868 -P 2.92352 2.92352 8.78105 0.017191 0.017191 -0.001806 -P 2.92371 8.7791 2.92739 0.004423 0.003523 0.001061 -P 8.7791 2.92371 2.92739 0.003523 0.004423 0.001061 -P 2.92303 2.92303 2.92891 0.003044 0.003044 -0.010947 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.90483572 stress="-16.11631 0.02606 0.02693 0.02606 -16.11631 0.02693 0.02693 0.02693 -15.00016" pbc="T T T" -In 10.08261 10.08261 10.14588 0.010927 0.010927 0.004544 -In 10.08205 7.47519 7.41613 0.015905 -0.012161 -0.001169 -In 7.47519 10.08205 7.41613 -0.012161 0.015905 -0.001169 -In 7.4761 7.4761 10.14454 -0.011792 -0.011792 0.007254 -In 1.4459 10.2448 7.32985 0.008274 -0.005866 -0.005641 -In 1.44613 7.3137 10.23323 0.008892 -0.005725 0.007403 -In 10.2448 1.4459 7.32985 -0.005866 0.008274 -0.005641 -In 10.24572 7.31069 1.46811 0.003346 -0.002708 0.002167 -In 7.3137 1.44613 10.23323 -0.005725 0.008892 0.007403 -In 7.31069 10.24572 1.46811 -0.002708 0.003346 0.002167 -In 10.24682 10.24682 4.38694 0.000441 0.000441 -0.003421 -In 10.24395 4.39957 10.2332 -0.006047 0.009789 0.003911 -In 4.39957 10.24395 10.2332 0.009789 -0.006047 0.003911 -In 7.30986 7.30986 4.38712 -0.002705 -0.002705 -0.005104 -In 7.31291 4.40115 7.32928 0.002508 -0.000188 -0.00071 -In 4.40115 7.31291 7.32928 -0.000188 0.002508 -0.00071 -In 1.44082 1.44082 10.24132 -0.005235 -0.005235 -0.000731 -In 1.44987 10.23955 1.44184 -0.001382 0.001254 0.006209 -In 10.23955 1.44987 1.44184 0.001254 -0.001382 0.006209 -In 1.44993 7.31762 4.41162 0.000852 -0.002788 0.006546 -In 1.43872 4.4094 7.32046 0.000278 0.000403 0.004006 -In 7.31762 1.44993 4.41162 -0.002788 0.000852 0.006546 -In 4.4094 1.43872 7.32046 0.000403 0.000278 0.004006 -In 7.31852 4.39851 1.44377 -0.003844 0.003759 -0.006293 -In 4.39851 7.31852 1.44377 0.003759 -0.003844 -0.006293 -In 10.24073 4.39818 4.41193 -0.004177 0.004098 0.005881 -In 4.39818 10.24073 4.41193 0.004098 -0.004177 0.005881 -In 4.40875 4.40875 10.24318 0.003313 0.003313 -0.004786 -In 1.45847 1.45847 4.39366 0.0062 0.0062 -0.009386 -In 1.45832 4.38826 1.46267 0.019789 -0.004252 0.000919 -In 4.38826 1.45832 1.46267 -0.004252 0.019789 0.000919 -In 4.38798 4.38798 4.39337 -0.000357 -0.000357 -0.012804 -P 11.64608 11.64608 8.80699 -0.015318 -0.015318 0.012384 -P 11.67149 8.77303 -0.02991 -0.019898 0.007535 -0.006173 -P 8.77303 11.67149 -0.02991 0.007535 -0.019898 -0.006173 -P 11.67126 8.78602 5.88479 -0.009671 -0.025616 0.008502 -P 11.64493 5.91126 8.75681 -0.015715 0.010394 -0.009989 -P 8.78602 11.67126 5.88479 -0.025616 -0.009671 0.008502 -P 8.78423 5.88554 -0.03087 -0.008527 0.007587 -0.005184 -P 5.91126 11.64493 8.75681 0.010394 -0.015715 -0.009989 -P 5.88554 8.78423 -0.03087 0.007587 -0.008527 -0.005184 -P 8.77343 5.88525 5.88561 0.005708 0.006933 -0.000671 -P 5.88525 8.77343 5.88561 0.006933 0.005708 -0.000671 -P 5.91258 5.91258 8.80709 -0.000505 -0.000505 0.003379 -P 2.92258 8.77894 8.78113 0.007546 -0.00596 -0.003562 -P 8.77894 2.92258 8.78113 -0.00596 0.007546 -0.003562 -P 8.77935 8.77935 2.92882 -0.011438 -0.011438 -0.005628 -P 2.92778 11.69995 11.69743 0.002067 0.012698 0.006223 -P 11.69995 2.92778 11.69743 0.012698 0.002067 0.006223 -P -0.00265 -0.00265 2.91527 0.012293 0.012293 0.003313 -P 2.91895 11.69945 5.86543 0.006611 0.011468 -0.006339 -P 11.69945 2.91895 5.86543 0.011468 0.006611 -0.006339 -P 2.91916 5.85802 11.69923 0.001191 -0.01967 -0.002421 -P -0.00135 5.85028 2.93878 -0.002308 0.003256 -0.002083 -P 5.85802 2.91916 11.69923 -0.01967 0.001191 -0.002421 -P 5.85028 -0.00135 2.93878 0.003256 -0.002308 -0.002083 -P 2.92868 5.85581 5.86452 -0.005692 -0.000206 -0.002573 -P 5.85581 2.92868 5.86452 -0.000206 -0.005692 -0.002573 -P 5.84955 5.84955 2.91478 0.000894 0.000894 0.01898 -P 2.92345 2.92345 8.78007 0.014236 0.014236 0.004897 -P 2.92402 8.77947 2.92768 0.000506 -0.000816 -0.000338 -P 8.77947 2.92402 2.92768 -0.000816 0.000506 -0.000338 -P 2.92324 2.92324 2.92885 -0.000383 -0.000383 -0.010134 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.86765371 stress="-19.74903 -0.06679 0.12854 -0.06679 -19.74903 0.12854 0.12854 0.12854 -14.72469" pbc="T T T" -In 9.97505 9.97505 10.23229 0.045835 0.045835 0.01269 -In 9.9749 7.58547 7.32948 0.056829 -0.078284 -0.000544 -In 7.58547 9.9749 7.32948 -0.078284 0.056829 -0.000544 -In 7.58683 7.58683 10.23244 -0.080855 -0.080855 0.006261 -In 1.42467 10.24501 7.3405 0.016386 -0.004358 0.018907 -In 1.42478 7.31622 10.22075 0.010881 -0.008556 -0.01802 -In 10.24501 1.42467 7.3405 -0.004358 0.016386 0.018907 -In 10.26244 7.29735 1.49879 0.001982 -0.020683 -0.007729 -In 7.31622 1.42478 10.22075 -0.008556 0.010881 -0.01802 -In 7.29735 10.26244 1.49879 -0.020683 0.001982 -0.007729 -In 10.25376 10.25376 4.36404 0.047621 0.047621 -0.034282 -In 10.24408 4.41788 10.22128 -0.006981 0.031258 -0.01769 -In 4.41788 10.24408 10.22128 0.031258 -0.006981 -0.01769 -In 7.30694 7.30694 4.36398 -0.059315 -0.059315 -0.030109 -In 7.31621 4.41845 7.34051 -0.016397 0.032486 0.022298 -In 4.41845 7.31621 7.34051 0.032486 -0.016397 0.022298 -In 1.39133 1.39133 10.23235 0.078942 0.078942 -0.038385 -In 1.44958 10.2431 1.44397 0.044101 0.00472 -0.015514 -In 10.2431 1.44958 1.44397 0.00472 0.044101 -0.015514 -In 1.45618 7.3225 4.41066 0.02776 -0.059937 0.019773 -In 1.40073 4.44338 7.33929 0.052622 -0.019351 0.008593 -In 7.3225 1.45618 4.41066 -0.059937 0.02776 0.019773 -In 4.44338 1.40073 7.33929 -0.019351 0.052622 0.008593 -In 7.31412 4.39496 1.44054 -0.011712 -0.009605 -0.011298 -In 4.39496 7.31412 1.44054 -0.009605 -0.011712 -0.011298 -In 10.24038 4.38783 4.41331 0.022551 0.018366 0.002689 -In 4.38783 10.24038 4.41331 0.018366 0.022551 0.002689 -In 4.44024 4.44024 10.22091 -0.021987 -0.021987 -0.022745 -In 1.47042 1.47042 4.39934 -0.004683 -0.004683 0.038504 -In 1.46685 4.38024 1.44887 0.011616 0.021112 -0.011921 -In 4.38024 1.46685 1.44887 0.021112 0.011616 -0.011921 -In 4.38305 4.38305 4.40454 0.009336 0.009336 0.019891 -P 11.55601 11.55601 8.8445 0.063548 0.063548 -0.003715 -P 11.67411 8.75985 11.70622 0.029102 -0.008021 -0.001174 -P 8.75985 11.67411 11.70622 -0.008021 0.029102 -0.001174 -P 11.67559 8.79981 5.85701 0.031474 -0.006013 0.00733 -P 11.55765 5.99897 8.71806 0.070755 -0.08218 0.00418 -P 8.79981 11.67559 5.85701 -0.006013 0.031474 0.00733 -P 8.8013 5.88282 11.7058 0.000364 -0.03675 -0.00313 -P 5.99897 11.55765 8.71806 -0.08218 0.070755 0.00418 -P 5.88282 8.8013 11.7058 -0.03675 0.000364 -0.00313 -P 8.76152 5.88172 5.85727 -0.004201 -0.03964 0.00511 -P 5.88172 8.76152 5.85727 -0.03964 -0.004201 0.00511 -P 5.99817 5.99817 8.84294 -0.078398 -0.078398 0.007787 -P 2.9227 8.78094 8.7804 -0.009993 -0.003637 0.000547 -P 8.78094 2.9227 8.7804 -0.003637 -0.009993 0.000547 -P 8.78085 8.78085 2.92555 -0.004853 -0.004853 -0.009261 -P 2.93014 11.69303 11.68833 9.0e-6 0.01994 -0.043359 -P 11.69303 2.93014 11.68833 0.01994 9.0e-6 -0.043359 -P 0.01382 0.01382 2.91257 -0.005985 -0.005985 0.00394 -P 2.91538 11.69476 5.87581 -0.018313 0.035808 0.045008 -P 11.69476 2.91538 5.87581 0.035808 -0.018313 0.045008 -P 2.91628 5.86297 11.68402 -0.01034 -0.036207 -0.049093 -P 0.01657 5.8331 2.94822 0.00625 -0.013758 0.027739 -P 5.86297 2.91628 11.68402 -0.036207 -0.01034 -0.049093 -P 5.8331 0.01657 2.94822 -0.013758 0.00625 0.027739 -P 2.93087 5.86293 5.87642 -0.011581 -0.029563 0.043486 -P 5.86293 2.93087 5.87642 -0.029563 -0.011581 0.043486 -P 5.83784 5.83784 2.91096 0.0053 0.0053 -0.001863 -P 2.91462 2.91462 8.78317 0.010952 0.010952 0.010319 -P 2.92436 8.78003 2.92368 -0.000685 -0.005087 -0.005173 -P 8.78003 2.92436 2.92368 -0.005087 -0.000685 -0.005173 -P 2.92699 2.92699 2.92539 6.0e-6 6.0e-6 -0.001063 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.87856975 stress="-19.49782 0.15223 0.07519 0.15223 -19.49782 0.07519 0.07519 0.07519 -14.6799" pbc="T T T" -In 9.9791 9.9791 10.23436 0.062151 0.062151 -0.001771 -In 9.9796 7.57756 7.32899 0.078643 -0.073934 0.004074 -In 7.57756 9.9796 7.32899 -0.073934 0.078643 0.004074 -In 7.57933 7.57933 10.23344 -0.085151 -0.085151 0.002818 -In 1.42885 10.24245 7.3427 -0.022233 0.032747 0.014852 -In 1.42867 7.31547 10.21888 -0.030355 -0.000945 -0.019739 -In 10.24245 1.42885 7.3427 0.032747 -0.022233 0.014852 -In 10.259 7.29637 1.49811 0.056664 -0.022889 -0.009654 -In 7.31547 1.42867 10.21888 -0.000945 -0.030355 -0.019739 -In 7.29637 10.259 1.49811 -0.022889 0.056664 -0.009654 -In 10.25687 10.25687 4.35834 0.023356 0.023356 0.049164 -In 10.24183 4.41887 10.21989 0.016483 0.014598 -0.027147 -In 4.41887 10.24183 10.21989 0.014598 0.016483 -0.027147 -In 7.30096 7.30096 4.35897 0.000245 0.000245 0.046337 -In 7.31482 4.42074 7.34315 -0.009029 -0.006578 0.015447 -In 4.42074 7.31482 7.34315 -0.006578 -0.009029 0.015447 -In 1.4024 1.4024 10.2285 0.02804 0.02804 -0.038806 -In 1.45733 10.24004 1.44154 -0.01006 0.063705 -0.002898 -In 10.24004 1.45733 1.44154 0.063705 -0.01006 -0.002898 -In 1.46303 7.31782 4.41285 -0.01767 -0.04542 0.020386 -In 1.41281 4.43583 7.34339 -0.040407 0.010515 -0.01914 -In 7.31782 1.46303 4.41285 -0.04542 -0.01767 0.020386 -In 4.43583 1.41281 7.34339 0.010515 -0.040407 -0.01914 -In 7.31388 4.39123 1.43885 -0.028188 -0.003435 -0.014632 -In 4.39123 7.31388 1.43885 -0.003435 -0.028188 -0.014632 -In 10.23885 4.38704 4.41257 0.073553 -0.006561 0.039855 -In 4.38704 10.23885 4.41257 -0.006561 0.073553 0.039855 -In 4.42962 4.42962 10.21377 0.061922 0.061922 0.045515 -In 1.4725 1.4725 4.40467 -0.039249 -0.039249 0.00784 -In 1.47026 4.38196 1.44513 -0.032635 -0.001173 0.016629 -In 4.38196 1.47026 1.44513 -0.001173 -0.032635 0.016629 -In 4.38329 4.38329 4.408 0.00473 0.00473 0.009555 -P 11.56197 11.56197 8.84373 0.060987 0.060987 0.005384 -P 11.67729 8.76102 11.70624 0.017066 -0.046953 0.000161 -P 8.76102 11.67729 11.70624 -0.046953 0.017066 0.000161 -P 11.68055 8.79905 5.85989 -0.007568 -0.00398 -0.035504 -P 11.56444 5.98843 8.71935 0.068645 -0.037 -0.011263 -P 8.79905 11.68055 5.85989 -0.00398 -0.007568 -0.035504 -P 8.80316 5.87723 11.70553 -0.034615 -0.001157 0.000247 -P 5.98843 11.56444 8.71935 -0.037 0.068645 -0.011263 -P 5.87723 8.80316 11.70553 -0.001157 -0.034615 0.000247 -P 8.76386 5.87376 5.85994 -0.054627 0.033919 -0.035856 -P 5.87376 8.76386 5.85994 0.033919 -0.054627 -0.035856 -P 5.98821 5.98821 8.84108 -0.040809 -0.040809 0.054296 -P 2.92319 8.78251 8.77998 0.012373 -0.040828 0.00957 -P 8.78251 2.92319 8.77998 -0.040828 0.012373 0.00957 -P 8.78205 8.78205 2.92182 -0.035968 -0.035968 0.044828 -P 2.93218 11.69317 11.68106 0.003389 0.039587 0.003388 -P 11.69317 2.93218 11.68106 0.039587 0.003389 0.003388 -P 0.01331 0.01331 2.91368 0.041872 0.041872 -0.060115 -P 2.91324 11.69792 5.88087 0.025332 0.015655 0.022983 -P 11.69792 2.91324 5.88087 0.015655 0.025332 0.022983 -P 2.91574 5.85917 11.67819 0.017939 -0.013133 -0.022157 -P 0.01588 5.83025 2.95152 0.024384 0.01523 -0.011005 -P 5.85917 2.91574 11.67819 -0.013133 0.017939 -0.022157 -P 5.83025 0.01588 2.95152 0.01523 0.024384 -0.011005 -P 2.93027 5.85913 5.88377 0.027815 -0.00617 0.004433 -P 5.85913 2.93027 5.88377 -0.00617 0.027815 0.004433 -P 5.83724 5.83724 2.90948 -0.027733 -0.027733 -0.029713 -P 2.92443 2.92443 8.78173 -0.072892 -0.072892 0.013408 -P 2.92594 8.78152 2.92475 -0.006042 -0.043512 -0.005056 -P 8.78152 2.92594 2.92475 -0.043512 -0.006042 -0.005056 -P 2.92605 2.92605 2.92754 0.017355 0.017355 -0.024689 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89025173 stress="-19.18089 0.06042 -0.01857 0.06042 -19.18089 -0.01857 -0.01857 -0.01857 -14.59611" pbc="T T T" -In 9.98538 9.98538 10.23513 0.058272 0.058272 -0.003421 -In 9.98735 7.56875 7.32907 0.068687 -0.062868 0.002521 -In 7.56875 9.98735 7.32907 -0.062868 0.068687 0.002521 -In 7.56989 7.56989 10.23407 -0.067972 -0.067972 0.00124 -In 1.42905 10.24372 7.34474 -0.013385 0.010048 0.003897 -In 1.42815 7.31508 10.21663 -0.008266 -0.010202 -0.003543 -In 10.24372 1.42905 7.34474 0.010048 -0.013385 0.003897 -In 10.26162 7.29428 1.4971 0.017676 -0.008182 0.002247 -In 7.31508 1.42815 10.21663 -0.010202 -0.008266 -0.003543 -In 7.29428 10.26162 1.4971 -0.008182 0.017676 0.002247 -In 10.25992 10.25992 4.35944 0.00151 0.00151 0.017094 -In 10.24206 4.42036 10.21731 0.012336 -0.004637 -0.005299 -In 4.42036 10.24206 10.21731 -0.004637 0.012336 -0.005299 -In 7.29839 7.29839 4.36016 0.002201 0.002201 0.012429 -In 7.31356 4.42125 7.34542 -0.005268 -0.006621 0.005787 -In 4.42125 7.31356 7.34542 -0.006621 -0.005268 0.005787 -In 1.40924 1.40924 10.224 0.004031 0.004031 -0.004716 -In 1.45996 10.24335 1.44028 0.000124 0.031802 -0.007072 -In 10.24335 1.45996 1.44028 0.031802 0.000124 -0.007072 -In 1.46472 7.31249 4.41529 -0.008891 -0.013741 0.011961 -In 1.41511 4.43332 7.34377 -0.022608 0.007489 -0.016624 -In 7.31249 1.46472 4.41529 -0.013741 -0.008891 0.011961 -In 4.43332 1.41511 7.34377 0.007489 -0.022608 -0.016624 -In 7.31173 4.38936 1.43705 -0.024361 -0.0103 -0.010377 -In 4.38936 7.31173 1.43705 -0.0103 -0.024361 -0.010377 -In 10.24353 4.38622 4.41515 0.032653 -0.014649 0.020301 -In 4.38622 10.24353 4.41515 -0.014649 0.032653 0.020301 -In 4.42952 4.42952 10.21398 0.032582 0.032582 0.040344 -In 1.47055 1.47055 4.40755 -0.009167 -0.009167 -0.017004 -In 1.46937 4.38262 1.44472 -0.013075 -0.004985 0.013664 -In 4.38262 1.46937 1.44472 -0.004985 -0.013075 0.013664 -In 4.38374 4.38374 4.4102 -0.003411 -0.003411 -0.012859 -P 11.56899 11.56899 8.84378 0.038789 0.038789 0.019269 -P 11.67991 8.75811 11.70626 0.010338 -0.016693 0.000296 -P 8.75811 11.67991 11.70626 -0.016693 0.010338 0.000296 -P 11.68216 8.79844 5.85855 -0.001016 0.000476 -0.019059 -P 11.57238 5.98117 8.71909 0.034736 -0.00768 -0.018926 -P 8.79844 11.68216 5.85855 0.000476 -0.001016 -0.019059 -P 8.80145 5.87473 11.70543 -0.015084 0.009816 0.000625 -P 5.98117 11.57238 8.71909 -0.00768 0.034736 -0.018926 -P 5.87473 8.80145 11.70543 0.009816 -0.015084 0.000625 -P 8.7609 5.87277 5.85848 -0.031149 0.021939 -0.016777 -P 5.87277 8.7609 5.85848 0.021939 -0.031149 -0.016777 -P 5.98092 5.98092 8.84422 -0.009605 -0.009605 0.025656 -P 2.9243 8.78022 8.78049 0.002781 -0.016978 0.00116 -P 8.78022 2.9243 8.78049 -0.016978 0.002781 0.00116 -P 8.77996 8.77996 2.92347 -0.011982 -0.011982 0.02967 -P 2.93331 11.69611 11.67814 0.006334 0.022364 0.002973 -P 11.69611 2.93331 11.67814 0.022364 0.006334 0.002973 -P 0.01613 0.01613 2.90979 0.02191 0.02191 -0.031803 -P 2.91415 11.70043 5.88474 0.007326 -9.2e-5 0.00508 -P 11.70043 2.91415 5.88474 -9.2e-5 0.007326 0.00508 -P 2.91681 5.85656 11.67405 -0.008369 0.00532 0.002294 -P 0.01735 5.83012 2.95215 0.018384 0.006353 -0.011292 -P 5.85656 2.91681 11.67405 0.00532 -0.008369 0.002294 -P 5.83012 0.01735 2.95215 0.006353 0.018384 -0.011292 -P 2.93204 5.85704 5.88728 0.024648 -0.001785 -0.003768 -P 5.85704 2.93204 5.88728 -0.001785 0.024648 -0.003768 -P 5.83497 5.83497 2.90668 -0.016818 -0.016818 -0.010768 -P 2.92338 2.92338 8.78208 -0.03837 -0.03837 -0.001614 -P 2.92618 8.779 2.92484 -0.006948 -0.017773 0.008475 -P 8.779 2.92618 2.92484 -0.017773 -0.006948 0.008475 -P 2.92691 2.92691 2.92668 0.002007 0.002007 -0.000599 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89468419 stress="-18.81462 -0.03668 -0.12546 -0.03668 -18.81462 -0.12546 -0.12546 -0.12546 -14.49491" pbc="T T T" -In 9.9924 9.9924 10.23599 0.054262 0.054262 -0.006348 -In 9.99602 7.55891 7.32917 0.058066 -0.051403 0.001722 -In 7.55891 9.99602 7.32917 -0.051403 0.058066 0.001722 -In 7.55933 7.55933 10.23479 -0.049458 -0.049458 -0.001443 -In 1.42928 10.24515 7.34702 -0.003574 -0.015265 -0.008191 -In 1.42757 7.31464 10.21412 0.0162 -0.020481 0.014282 -In 10.24515 1.42928 7.34702 -0.015265 -0.003574 -0.008191 -In 10.26456 7.29194 1.49599 -0.025526 0.007921 0.015471 -In 7.31464 1.42757 10.21412 -0.020481 0.0162 0.014282 -In 7.29194 10.26456 1.49599 0.007921 -0.025526 0.015471 -In 10.26333 10.26333 4.36067 -0.022466 -0.022466 -0.018168 -In 10.24231 4.42203 10.21443 0.007552 -0.025894 0.018797 -In 4.42203 10.24231 10.21443 -0.025894 0.007552 0.018797 -In 7.29551 7.29551 4.3615 0.004429 0.004429 -0.025766 -In 7.31216 4.42183 7.34795 -0.001118 -0.006386 -0.004882 -In 4.42183 7.31216 7.34795 -0.006386 -0.001118 -0.004882 -In 1.41688 1.41688 10.21898 -0.024732 -0.024732 0.035694 -In 1.4629 10.24704 1.43887 0.011559 -0.003744 -0.011769 -In 10.24704 1.4629 1.43887 -0.003744 0.011559 -0.011769 -In 1.46661 7.30653 4.418 0.0009 0.021588 0.002632 -In 1.41768 4.43052 7.3442 -0.00188 0.003799 -0.014079 -In 7.30653 1.46661 4.418 0.021588 0.0009 0.002632 -In 4.43052 1.41768 7.3442 0.003799 -0.00188 -0.014079 -In 7.30932 4.38728 1.43504 -0.020263 -0.018035 -0.00565 -In 4.38728 7.30932 1.43504 -0.018035 -0.020263 -0.00565 -In 10.24877 4.38531 4.41804 -0.012711 -0.023168 -0.001234 -In 4.38531 10.24877 4.41804 -0.023168 -0.012711 -0.001234 -In 4.42941 4.42941 10.21422 -0.001517 -0.001517 0.035177 -In 1.46837 1.46837 4.41077 0.023852 0.023852 -0.044069 -In 1.46838 4.38336 1.44426 0.008735 -0.009269 0.010266 -In 4.38336 1.46838 1.44426 -0.009269 0.008735 0.010266 -In 4.38425 4.38425 4.41266 -0.012393 -0.012393 -0.037996 -P 11.57684 11.57684 8.84385 0.014091 0.014091 0.034966 -P 11.68283 8.75487 11.70628 0.00266 0.017174 0.000367 -P 8.75487 11.68283 11.70628 0.017174 0.00266 0.000367 -P 11.68395 8.79775 5.85706 0.006037 0.005261 -0.000713 -P 11.58125 5.97305 8.71881 -0.00347 0.025337 -0.026965 -P 8.79775 11.68395 5.85706 0.005261 0.006037 -0.000713 -P 8.79954 5.87193 11.70531 0.006742 0.022304 0.000771 -P 5.97305 11.58125 8.71881 0.025337 -0.00347 -0.026965 -P 5.87193 8.79954 11.70531 0.022304 0.006742 0.000771 -P 8.7576 5.87167 5.85686 -0.00446 0.008605 0.004889 -P 5.87167 8.7576 5.85686 0.008605 -0.00446 0.004889 -P 5.97277 5.97277 8.84773 0.026429 0.026429 -0.007926 -P 2.92554 8.77767 8.78107 -0.007872 0.009792 -0.008157 -P 8.77767 2.92554 8.78107 0.009792 -0.007872 -0.008157 -P 8.77762 8.77762 2.92531 0.014476 0.014476 0.012693 -P 2.93457 11.6994 11.67489 0.009495 0.003189 0.002583 -P 11.6994 2.93457 11.67489 0.003189 0.009495 0.002583 -P 0.01929 0.01929 2.90544 -0.000141 -0.000141 -9.6e-5 -P 2.91517 11.70323 5.88906 -0.013099 -0.017997 -0.01529 -P 11.70323 2.91517 5.88906 -0.017997 -0.013099 -0.01529 -P 2.91801 5.85365 11.66942 -0.038177 0.026373 0.030105 -P 0.019 5.82998 2.95285 0.011622 -0.003563 -0.011558 -P 5.85365 2.91801 11.66942 0.026373 -0.038177 0.030105 -P 5.82998 0.019 2.95285 -0.003563 0.011622 -0.011558 -P 2.93401 5.8547 5.8912 0.021091 0.003221 -0.013046 -P 5.8547 2.93401 5.8912 0.003221 0.021091 -0.013046 -P 5.83243 5.83243 2.90355 -0.00475 -0.00475 0.010402 -P 2.9222 2.9222 8.78247 0.002194 0.002194 -0.02016 -P 2.92645 8.77619 2.92495 -0.008192 0.010759 0.023252 -P 8.77619 2.92645 2.92495 0.010759 -0.008192 0.023252 -P 2.92787 2.92787 2.92572 -0.014713 -0.014713 0.025842 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89864308 stress="-18.57884 -0.03224 0.00908 -0.03224 -18.57884 0.00908 0.00908 0.00908 -14.42123" pbc="T T T" -In 9.99952 9.99952 10.23571 0.036158 0.036158 -0.006099 -In 10.00402 7.55111 7.32935 0.03386 -0.025519 -0.005103 -In 7.55111 10.00402 7.32935 -0.025519 0.03386 -0.005103 -In 7.55148 7.55148 10.23489 -0.023261 -0.023261 -0.005708 -In 1.42903 10.24425 7.34704 -0.008287 -0.002451 -0.001572 -In 1.42882 7.31267 10.21457 -0.00287 0.004556 0.00152 -In 10.24425 1.42903 7.34704 -0.002451 -0.008287 -0.001572 -In 10.26325 7.29188 1.497 -0.008529 0.015766 0.008865 -In 7.31267 1.42882 10.21457 0.004556 -0.00287 0.00152 -In 7.29188 10.26325 1.497 0.015766 -0.008529 0.008865 -In 10.26245 10.26245 4.35946 -0.003367 -0.003367 -0.007283 -In 10.24306 4.42028 10.21516 0.003503 0.000136 0.001548 -In 4.42028 10.24306 10.21516 0.000136 0.003503 0.001548 -In 7.29497 7.29497 4.35964 0.004796 0.004796 -0.013271 -In 7.3116 4.42145 7.34835 0.006174 0.000857 -0.00479 -In 4.42145 7.3116 7.34835 0.000857 0.006174 -0.00479 -In 1.41718 1.41718 10.22051 -0.006918 -0.006918 0.024059 -In 1.46489 10.24792 1.43736 0.006493 -0.012296 0.001057 -In 10.24792 1.46489 1.43736 -0.012296 0.006493 0.001057 -In 1.4673 7.3065 4.41913 0.001877 0.014354 4.6e-5 -In 1.41835 4.42994 7.34309 0.002626 0.000569 -0.020484 -In 7.3065 1.4673 4.41913 0.014354 0.001877 4.6e-5 -In 4.42994 1.41835 7.34309 0.000569 0.002626 -0.020484 -In 7.30673 4.38499 1.43388 0.013526 -0.004908 0.011557 -In 4.38499 7.30673 1.43388 -0.004908 0.013526 0.011557 -In 10.24935 4.38295 4.41887 -0.017793 0.002512 -0.006868 -In 4.38295 10.24935 4.41887 0.002512 -0.017793 -0.006868 -In 4.42924 4.42924 10.21743 -0.007943 -0.007943 0.020939 -In 1.46978 1.46978 4.40791 0.000157 0.000157 -0.009672 -In 1.46883 4.38278 1.44502 0.004075 -0.0093 0.012688 -In 4.38278 1.46883 1.44502 -0.0093 0.004075 0.012688 -In 4.38331 4.38331 4.41008 -0.004929 -0.004929 -0.016653 -P 11.58066 11.58066 8.84698 0.007206 0.007206 -0.003749 -P 11.68403 8.75533 11.70632 -0.001807 0.006802 0.003066 -P 8.75533 11.68403 11.70632 0.006802 -0.001807 0.003066 -P 11.68507 8.79799 5.85651 -0.006847 0.005128 -0.000361 -P 11.58385 5.97265 8.71631 -0.001148 -0.004033 0.00869 -P 8.79799 11.68507 5.85651 0.005128 -0.006847 -0.000361 -P 8.79952 5.87299 11.70535 0.001847 -0.002853 0.004932 -P 5.97265 11.58385 8.71631 -0.004033 -0.001148 0.00869 -P 5.87299 8.79952 11.70535 -0.002853 0.001847 0.004932 -P 8.75612 5.87208 5.85677 0.008811 -0.001567 -0.001251 -P 5.87208 8.75612 5.85677 -0.001567 0.008811 -0.001251 -P 5.97246 5.97246 8.84817 0.00236 0.00236 -0.012655 -P 2.92524 8.7777 8.78053 -0.004437 0.004544 0.001593 -P 8.7777 2.92524 8.78053 0.004544 -0.004437 0.001593 -P 8.77814 8.77814 2.92704 0.004325 0.004325 -0.002486 -P 2.93583 11.70076 11.67406 0.005258 0.004956 0.013372 -P 11.70076 2.93583 11.67406 0.004956 0.005258 0.013372 -P 0.02031 0.02031 2.90401 -0.008849 -0.008849 0.000944 -P 2.91434 11.70255 5.88912 -0.018355 -0.001557 -0.015237 -P 11.70255 2.91434 5.88912 -0.001557 -0.018355 -0.015237 -P 2.915 5.85505 11.67059 -0.016106 -0.004541 0.022529 -P 0.02058 5.82961 2.95206 -0.005714 -0.003438 0.006229 -P 5.85505 2.915 11.67059 -0.004541 -0.016106 0.022529 -P 5.82961 0.02058 2.95206 -0.003438 -0.005714 0.006229 -P 2.93653 5.85422 5.89132 0.004249 -0.000468 -0.019591 -P 5.85422 2.93653 5.89132 -0.000468 0.004249 -0.019591 -P 5.83117 5.83117 2.90345 -0.000292 -0.000292 -0.00537 -P 2.92201 2.92201 8.7808 0.007669 0.007669 0.003874 -P 2.92581 8.77623 2.92705 -0.000903 0.007613 -0.001596 -P 8.77623 2.92581 2.92705 0.007613 -0.000903 -0.001596 -P 2.92687 2.92687 2.92771 -0.001475 -0.001475 -0.008554 -63 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-300.89917852 stress="-18.45388 -0.02948 0.07747 -0.02948 -18.45388 0.07747 0.07747 0.07747 -14.38187" pbc="T T T" -In 10.00318 10.00318 10.23556 0.027554 0.027554 -0.006077 -In 10.00813 7.54711 7.32945 0.021943 -0.012786 -0.008804 -In 7.54711 10.00813 7.32945 -0.012786 0.021943 -0.008804 -In 7.54745 7.54745 10.23495 -0.010415 -0.010415 -0.007663 -In 1.42891 10.2438 7.34705 -0.010707 0.004053 0.001809 -In 1.42946 7.31166 10.2148 -0.012579 0.017258 -0.005076 -In 10.2438 1.42891 7.34705 0.004053 -0.010707 0.001809 -In 10.26257 7.29185 1.49752 2.8e-5 0.019806 0.005649 -In 7.31166 1.42946 10.2148 0.017258 -0.012579 -0.005076 -In 7.29185 10.26257 1.49752 0.019806 2.8e-5 0.005649 -In 10.26199 10.26199 4.35884 0.00637 0.00637 -0.001784 -In 10.24345 4.41937 10.21553 0.001451 0.013257 -0.00719 -In 4.41937 10.24345 10.21553 0.013257 0.001451 -0.00719 -In 7.29468 7.29468 4.35869 0.004941 0.004941 -0.007085 -In 7.31131 4.42125 7.34855 0.009831 0.004548 -0.004687 -In 4.42125 7.31131 7.34855 0.004548 0.009831 -0.004687 -In 1.41734 1.41734 10.2213 0.002369 0.002369 0.018313 -In 1.46591 10.24837 1.43659 0.004078 -0.016615 0.007524 -In 10.24837 1.46591 1.43659 -0.016615 0.004078 0.007524 -In 1.46766 7.30648 4.41971 0.002516 0.01061 -0.001168 -In 1.4187 4.42964 7.34252 0.00501 -0.001125 -0.023781 -In 7.30648 1.46766 4.41971 0.01061 0.002516 -0.001168 -In 4.42964 1.4187 7.34252 -0.001125 0.00501 -0.023781 -In 7.3054 4.38381 1.43329 0.030721 0.001775 0.020443 -In 4.38381 7.3054 1.43329 0.001775 0.030721 0.020443 -In 10.24965 4.38174 4.4193 -0.020381 0.015439 -0.009743 -In 4.38174 10.24965 4.4193 0.015439 -0.020381 -0.009743 -In 4.42915 4.42915 10.21907 -0.011259 -0.011259 0.013734 -In 1.4705 1.4705 4.40643 -0.012034 -0.012034 0.007905 -In 1.46906 4.38248 1.44541 0.001756 -0.009377 0.013959 -In 4.38248 1.46906 1.44541 -0.009377 0.001756 0.013959 -In 4.38283 4.38283 4.40876 -0.001134 -0.001134 -0.005856 -P 11.58262 11.58262 8.84859 0.003686 0.003686 -0.023762 -P 11.68464 8.75557 11.70635 -0.004134 0.00159 0.004388 -P 8.75557 11.68464 11.70635 0.00159 -0.004134 0.004388 -P 11.68565 8.79811 5.85622 -0.013555 0.005003 -0.000118 -P 11.58518 5.97245 8.71503 0.000474 -0.019309 0.027131 -P 8.79811 11.68565 5.85622 0.005003 -0.013555 -0.000118 -P 8.7995 5.87354 11.70536 -0.000662 -0.015576 0.006955 -P 5.97245 11.58518 8.71503 -0.019309 0.000474 0.027131 -P 5.87354 8.7995 11.70536 -0.015576 -0.000662 0.006955 -P 8.75536 5.87229 5.85672 0.015689 -0.006629 -0.004275 -P 5.87229 8.75536 5.85672 -0.006629 0.015689 -0.004275 -P 5.9723 5.9723 8.8484 -0.010273 -0.010273 -0.015317 -P 2.92509 8.77772 8.78026 -0.002658 0.001861 0.006603 -P 8.77772 2.92509 8.78026 0.001861 -0.002658 0.006603 -P 8.77841 8.77841 2.92792 -0.000928 -0.000928 -0.010317 -P 2.93648 11.70145 11.67363 0.00308 0.005896 0.018948 -P 11.70145 2.93648 11.67363 0.005896 0.00308 0.018948 -P 0.02084 0.02084 2.90327 -0.013266 -0.013266 0.001424 -P 2.91391 11.70219 5.88915 -0.021029 0.006894 -0.01522 -P 11.70219 2.91391 5.88915 0.006894 -0.021029 -0.01522 -P 2.91346 5.85576 11.67118 -0.004758 -0.020469 0.018737 -P 0.02138 5.82943 2.95165 -0.014575 -0.003314 0.01533 -P 5.85576 2.91346 11.67118 -0.020469 -0.004758 0.018737 -P 5.82943 0.02138 2.95165 -0.003314 -0.014575 0.01533 -P 2.93783 5.85398 5.89138 -0.004393 -0.002358 -0.022989 -P 5.85398 2.93783 5.89138 -0.002358 -0.004393 -0.022989 -P 5.83053 5.83053 2.9034 0.002013 0.002013 -0.013512 -P 2.92192 2.92192 8.77994 0.01047 0.01047 0.016181 -P 2.92548 8.77625 2.92813 0.002817 0.006046 -0.014335 -P 8.77625 2.92548 2.92813 0.006046 0.002817 -0.014335 -P 2.92636 2.92636 2.92873 0.005468 0.005468 -0.026362 diff --git a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz b/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz deleted file mode 100644 index 38e29f6369..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/s_vv.xyz +++ /dev/null @@ -1,4160 +0,0 @@ -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.84645674 stress="-25.55925 3.98404 3.98404 3.98404 -25.55925 3.98404 3.98404 3.98404 -25.55925" pbc="T T T" -In 9.97066 7.46499 7.46499 0.050168 -0.018142 -0.018142 -In 7.46499 9.97066 7.46499 -0.018142 0.050168 -0.018142 -In 7.46499 7.46499 9.97066 -0.018142 -0.018142 0.050168 -In 1.35419 10.30399 7.44768 0.052559 -0.013601 0.029774 -In 1.35419 7.44768 10.30399 0.052559 0.029774 -0.013601 -In 10.30399 1.35419 7.44768 -0.013601 0.052559 0.029774 -In 10.30399 7.44768 1.35419 -0.013601 0.029774 0.052559 -In 7.44768 1.35419 10.30399 0.029774 0.052559 -0.013601 -In 7.44768 10.30399 1.35419 0.029774 -0.013601 0.052559 -In 10.24187 10.24187 4.42573 0.103015 0.103015 -0.269751 -In 10.24187 4.42573 10.24187 0.103015 -0.269751 0.103015 -In 4.42573 10.24187 10.24187 -0.269751 0.103015 0.103015 -In 7.29823 7.29823 4.37487 0.270053 0.270053 -0.094592 -In 7.29823 4.37487 7.29823 0.270053 -0.094592 0.270053 -In 4.37487 7.29823 7.29823 -0.094592 0.270053 0.270053 -In 1.38627 1.38627 10.21458 0.05419 0.05419 0.007122 -In 1.38627 10.21458 1.38627 0.05419 0.007122 0.05419 -In 10.21458 1.38627 1.38627 0.007122 0.05419 0.05419 -In 1.39344 7.34178 4.46752 0.063385 0.094563 -0.376489 -In 1.39344 4.46752 7.34178 0.063385 -0.376489 0.094563 -In 7.34178 1.39344 4.46752 0.094563 0.063385 -0.376489 -In 4.46752 1.39344 7.34178 -0.376489 0.063385 0.094563 -In 7.34178 4.46752 1.39344 0.094563 -0.376489 0.063385 -In 4.46752 7.34178 1.39344 -0.376489 0.094563 0.063385 -In 10.2413 4.41495 4.41495 0.094401 -0.20313 -0.20313 -In 4.41495 10.2413 4.41495 -0.20313 0.094401 -0.20313 -In 4.41495 4.41495 10.2413 -0.20313 -0.20313 0.094401 -In 1.45614 1.45614 4.41674 0.080013 0.080013 -0.110988 -In 1.45614 4.41674 1.45614 0.080013 -0.110988 0.080013 -In 4.41674 1.45614 1.45614 -0.110988 0.080013 0.080013 -In 4.38152 4.38152 4.38152 0.097355 0.097355 0.097355 -P 11.50989 11.50989 9.05897 0.053501 0.053501 -0.077664 -P 11.50989 9.05897 11.50989 0.053501 -0.077664 0.053501 -P 9.05897 11.50989 11.50989 -0.077664 0.053501 0.053501 -P 11.61618 8.7907 5.97598 -0.005149 -0.012202 0.001441 -P 11.61618 5.97598 8.7907 -0.005149 0.001441 -0.012202 -P 8.7907 11.61618 5.97598 -0.012202 -0.005149 0.001441 -P 8.7907 5.97598 11.61618 -0.012202 0.001441 -0.005149 -P 5.97598 11.61618 8.7907 0.001441 -0.005149 -0.012202 -P 5.97598 8.7907 11.61618 0.001441 -0.012202 -0.005149 -P 8.75409 5.87482 5.87482 0.01857 -0.011159 -0.011159 -P 5.87482 8.75409 5.87482 -0.011159 0.01857 -0.011159 -P 5.87482 5.87482 8.75409 -0.011159 -0.011159 0.01857 -P 2.90142 8.79674 8.79674 0.188318 -0.092524 -0.092524 -P 8.79674 2.90142 8.79674 -0.092524 0.188318 -0.092524 -P 8.79674 8.79674 2.90142 -0.092524 -0.092524 0.188318 -P 2.92113 0.0137 0.0137 0.189017 -0.142998 -0.142998 -P 0.0137 2.92113 0.0137 -0.142998 0.189017 -0.142998 -P 0.0137 0.0137 2.92113 -0.142998 -0.142998 0.189017 -P 2.87745 11.68596 5.90369 0.307994 -0.044756 0.021256 -P 11.68596 2.87745 5.90369 -0.044756 0.307994 0.021256 -P 2.87745 5.90369 11.68596 0.307994 0.021256 -0.044756 -P 11.68596 5.90369 2.87745 -0.044756 0.021256 0.307994 -P 5.90369 2.87745 11.68596 0.021256 0.307994 -0.044756 -P 5.90369 11.68596 2.87745 0.021256 -0.044756 0.307994 -P 2.90673 5.87088 5.87088 -0.025041 -0.232783 -0.232783 -P 5.87088 2.90673 5.87088 -0.232783 -0.025041 -0.232783 -P 5.87088 5.87088 2.90673 -0.232783 -0.232783 -0.025041 -P 2.9004 2.9004 8.80037 0.150362 0.150362 -0.216551 -P 2.9004 8.80037 2.9004 0.150362 -0.216551 0.150362 -P 8.80037 2.9004 2.9004 -0.216551 0.150362 0.150362 -P 2.9337 2.9337 2.9337 -0.10871 -0.10871 -0.10871 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05368822 stress="-22.04854 3.51611 3.51611 3.51611 -22.04854 3.51611 3.51611 3.51611 -22.04854" pbc="T T T" -In 10.02629 7.41508 7.41508 0.004794 -0.000585 -0.000585 -In 7.41508 10.02629 7.41508 -0.000585 0.004794 -0.000585 -In 7.41508 7.41508 10.02629 -0.000585 -0.000585 0.004794 -In 1.38375 10.29128 7.42511 0.001066 0.004626 -0.011062 -In 1.38375 7.42511 10.29128 0.001066 -0.011062 0.004626 -In 10.29128 1.38375 7.42511 0.004626 0.001066 -0.011062 -In 10.29128 7.42511 1.38375 0.004626 -0.011062 0.001066 -In 7.42511 1.38375 10.29128 -0.011062 0.001066 0.004626 -In 7.42511 10.29128 1.38375 -0.011062 0.004626 0.001066 -In 10.25553 10.25553 4.40086 -0.00464 -0.00464 0.010033 -In 10.25553 4.40086 10.25553 -0.00464 0.010033 -0.00464 -In 4.40086 10.25553 10.25553 0.010033 -0.00464 -0.00464 -In 7.31042 7.31042 4.35412 0.002932 0.002932 0.00898 -In 7.31042 4.35412 7.31042 0.002932 0.00898 0.002932 -In 4.35412 7.31042 7.31042 0.00898 0.002932 0.002932 -In 1.4189 1.4189 10.22803 0.003104 0.003104 -0.006218 -In 1.4189 10.22803 1.4189 0.003104 -0.006218 0.003104 -In 10.22803 1.4189 1.4189 -0.006218 0.003104 0.003104 -In 1.41324 7.34241 4.41945 -0.001337 -0.000938 0.000339 -In 1.41324 4.41945 7.34241 -0.001337 0.000339 -0.000938 -In 7.34241 1.41324 4.41945 -0.000938 -0.001337 0.000339 -In 4.41945 1.41324 7.34241 0.000339 -0.001337 -0.000938 -In 7.34241 4.41945 1.41324 -0.000938 0.000339 -0.001337 -In 4.41945 7.34241 1.41324 0.000339 -0.000938 -0.001337 -In 10.24834 4.39249 4.39249 6.4e-5 0.000535 0.000535 -In 4.39249 10.24834 4.39249 0.000535 6.4e-5 0.000535 -In 4.39249 4.39249 10.24834 0.000535 0.000535 6.4e-5 -In 1.47092 1.47092 4.4204 -0.00692 -0.00692 0.003464 -In 1.47092 4.4204 1.47092 -0.00692 0.003464 -0.00692 -In 4.4204 1.47092 1.47092 0.003464 -0.00692 -0.00692 -In 4.38623 4.38623 4.38623 0.021895 0.021895 0.021895 -P 11.57641 11.57641 8.99306 2.3e-5 2.3e-5 -0.000533 -P 11.57641 8.99306 11.57641 2.3e-5 -0.000533 2.3e-5 -P 8.99306 11.57641 11.57641 -0.000533 2.3e-5 2.3e-5 -P 11.64014 8.78997 5.94384 0.002779 -0.001867 -0.004653 -P 11.64014 5.94384 8.78997 0.002779 -0.004653 -0.001867 -P 8.78997 11.64014 5.94384 -0.001867 0.002779 -0.004653 -P 8.78997 5.94384 11.64014 -0.001867 -0.004653 0.002779 -P 5.94384 11.64014 8.78997 -0.004653 0.002779 -0.001867 -P 5.94384 8.78997 11.64014 -0.004653 -0.001867 0.002779 -P 8.74996 5.85272 5.85272 -0.012614 -0.004805 -0.004805 -P 5.85272 8.74996 5.85272 -0.004805 -0.012614 -0.004805 -P 5.85272 5.85272 8.74996 -0.004805 -0.004805 -0.012614 -P 2.92147 8.79283 8.79283 0.002086 -0.003077 -0.003077 -P 8.79283 2.92147 8.79283 -0.003077 0.002086 -0.003077 -P 8.79283 8.79283 2.92147 -0.003077 -0.003077 0.002086 -P 2.9436 0.01585 0.01585 -0.01332 -0.003694 -0.003694 -P 0.01585 2.9436 0.01585 -0.003694 -0.01332 -0.003694 -P 0.01585 0.01585 2.9436 -0.003694 -0.003694 -0.01332 -P 2.90887 11.68454 5.89096 0.009298 0.003437 0.000294 -P 11.68454 2.90887 5.89096 0.003437 0.009298 0.000294 -P 2.90887 5.89096 11.68454 0.009298 0.000294 0.003437 -P 11.68454 5.89096 2.90887 0.003437 0.000294 0.009298 -P 5.89096 2.90887 11.68454 0.000294 0.009298 0.003437 -P 5.89096 11.68454 2.90887 0.000294 0.003437 0.009298 -P 2.89637 5.84644 5.84644 0.000798 0.00506 0.00506 -P 5.84644 2.89637 5.84644 0.00506 0.000798 0.00506 -P 5.84644 5.84644 2.89637 0.00506 0.00506 0.000798 -P 2.91856 2.91856 8.77988 0.006179 0.006179 -0.000432 -P 2.91856 8.77988 2.91856 0.006179 -0.000432 0.006179 -P 8.77988 2.91856 2.91856 -0.000432 0.006179 0.006179 -P 2.92862 2.92862 2.92862 -0.011184 -0.011184 -0.011184 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05373209 stress="-22.07048 3.50826 3.50826 3.50826 -22.07048 3.50826 3.50826 3.50826 -22.07048" pbc="T T T" -In 10.02611 7.41541 7.41541 0.004215 -0.001385 -0.001385 -In 7.41541 10.02611 7.41541 -0.001385 0.004215 -0.001385 -In 7.41541 7.41541 10.02611 -0.001385 -0.001385 0.004215 -In 1.38362 10.29142 7.42513 0.001378 0.003829 -0.010173 -In 1.38362 7.42513 10.29142 0.001378 -0.010173 0.003829 -In 10.29142 1.38362 7.42513 0.003829 0.001378 -0.010173 -In 10.29142 7.42513 1.38362 0.003829 -0.010173 0.001378 -In 7.42513 1.38362 10.29142 -0.010173 0.001378 0.003829 -In 7.42513 10.29142 1.38362 -0.010173 0.003829 0.001378 -In 10.25557 10.25557 4.401 -0.004502 -0.004502 0.008224 -In 10.25557 4.401 10.25557 -0.004502 0.008224 -0.004502 -In 4.401 10.25557 10.25557 0.008224 -0.004502 -0.004502 -In 7.3104 7.3104 4.35416 0.002673 0.002673 0.008101 -In 7.3104 4.35416 7.3104 0.002673 0.008101 0.002673 -In 4.35416 7.3104 7.3104 0.008101 0.002673 0.002673 -In 1.41878 1.41878 10.2281 0.003695 0.003695 -0.007305 -In 1.41878 10.2281 1.41878 0.003695 -0.007305 0.003695 -In 10.2281 1.41878 1.41878 -0.007305 0.003695 0.003695 -In 1.41315 7.34243 4.41938 -0.000867 -0.000881 0.001077 -In 1.41315 4.41938 7.34243 -0.000867 0.001077 -0.000881 -In 7.34243 1.41315 4.41938 -0.000881 -0.000867 0.001077 -In 4.41938 1.41315 7.34243 0.001077 -0.000867 -0.000881 -In 7.34243 4.41938 1.41315 -0.000881 0.001077 -0.000867 -In 4.41938 7.34243 1.41315 0.001077 -0.000881 -0.000867 -In 10.24854 4.39242 4.39242 -0.001702 0.000677 0.000677 -In 4.39242 10.24854 4.39242 0.000677 -0.001702 0.000677 -In 4.39242 4.39242 10.24854 0.000677 0.000677 -0.001702 -In 1.47091 1.47091 4.42063 -0.007215 -0.007215 0.001843 -In 1.47091 4.42063 1.47091 -0.007215 0.001843 -0.007215 -In 4.42063 1.47091 1.47091 0.001843 -0.007215 -0.007215 -In 4.38641 4.38641 4.38641 0.018554 0.018554 0.018554 -P 11.57622 11.57622 8.99337 -0.000148 -0.000148 -0.001462 -P 11.57622 8.99337 11.57622 -0.000148 -0.001462 -0.000148 -P 8.99337 11.57622 11.57622 -0.001462 -0.000148 -0.000148 -P 11.64016 8.78994 5.94391 0.002387 -0.001575 -0.004619 -P 11.64016 5.94391 8.78994 0.002387 -0.004619 -0.001575 -P 8.78994 11.64016 5.94391 -0.001575 0.002387 -0.004619 -P 8.78994 5.94391 11.64016 -0.001575 -0.004619 0.002387 -P 5.94391 11.64016 8.78994 -0.004619 0.002387 -0.001575 -P 5.94391 8.78994 11.64016 -0.004619 -0.001575 0.002387 -P 8.75003 5.85274 5.85274 -0.011722 -0.00462 -0.00462 -P 5.85274 8.75003 5.85274 -0.00462 -0.011722 -0.00462 -P 5.85274 5.85274 8.75003 -0.00462 -0.00462 -0.011722 -P 2.9214 8.79282 8.79282 0.002394 -0.002634 -0.002634 -P 8.79282 2.9214 8.79282 -0.002634 0.002394 -0.002634 -P 8.79282 8.79282 2.9214 -0.002634 -0.002634 0.002394 -P 2.94335 0.01593 0.01593 -0.009723 -0.004409 -0.004409 -P 0.01593 2.94335 0.01593 -0.004409 -0.009723 -0.004409 -P 0.01593 0.01593 2.94335 -0.004409 -0.004409 -0.009723 -P 2.90885 11.68452 5.89107 0.008827 0.003203 -0.000271 -P 11.68452 2.90885 5.89107 0.003203 0.008827 -0.000271 -P 2.90885 5.89107 11.68452 0.008827 -0.000271 0.003203 -P 11.68452 5.89107 2.90885 0.003203 -0.000271 0.008827 -P 5.89107 2.90885 11.68452 -0.000271 0.008827 0.003203 -P 5.89107 11.68452 2.90885 -0.000271 0.003203 0.008827 -P 2.89623 5.84635 5.84635 0.001237 0.006186 0.006186 -P 5.84635 2.89623 5.84635 0.006186 0.001237 0.006186 -P 5.84635 5.84635 2.89623 0.006186 0.006186 0.001237 -P 2.91849 2.91849 8.77977 0.00622 0.00622 0.001355 -P 2.91849 8.77977 2.91849 0.00622 0.001355 0.00622 -P 8.77977 2.91849 2.91849 0.001355 0.00622 0.00622 -P 2.92835 2.92835 2.92835 -0.007717 -0.007717 -0.007717 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.0540018 stress="-22.00283 3.51071 3.51071 3.51071 -22.00283 3.51071 3.51071 3.51071 -22.00283" pbc="T T T" -In 10.02711 7.41429 7.41429 0.002274 -0.002017 -0.002017 -In 7.41429 10.02711 7.41429 -0.002017 0.002274 -0.002017 -In 7.41429 7.41429 10.02711 -0.002017 -0.002017 0.002274 -In 1.38416 10.29144 7.42393 0.002277 0.004093 -0.004863 -In 1.38416 7.42393 10.29144 0.002277 -0.004863 0.004093 -In 10.29144 1.38416 7.42393 0.004093 0.002277 -0.004863 -In 10.29144 7.42393 1.38416 0.004093 -0.004863 0.002277 -In 7.42393 1.38416 10.29144 -0.004863 0.002277 0.004093 -In 7.42393 10.29144 1.38416 -0.004863 0.004093 0.002277 -In 10.25495 10.25495 4.40151 -0.001556 -0.001556 0.001216 -In 10.25495 4.40151 10.25495 -0.001556 0.001216 -0.001556 -In 4.40151 10.25495 10.25495 0.001216 -0.001556 -0.001556 -In 7.31075 7.31075 4.35492 0.003051 0.003051 0.000473 -In 7.31075 4.35492 7.31075 0.003051 0.000473 0.003051 -In 4.35492 7.31075 7.31075 0.000473 0.003051 0.003051 -In 1.41955 1.41955 10.2271 -0.000725 -0.000725 -0.003517 -In 1.41955 10.2271 1.41955 -0.000725 -0.003517 -0.000725 -In 10.2271 1.41955 1.41955 -0.003517 -0.000725 -0.000725 -In 1.41333 7.34227 4.41971 0.003522 0.000591 -0.001245 -In 1.41333 4.41971 7.34227 0.003522 -0.001245 0.000591 -In 7.34227 1.41333 4.41971 0.000591 0.003522 -0.001245 -In 4.41971 1.41333 7.34227 -0.001245 0.003522 0.000591 -In 7.34227 4.41971 1.41333 0.000591 -0.001245 0.003522 -In 4.41971 7.34227 1.41333 -0.001245 0.000591 0.003522 -In 10.24776 4.39272 4.39272 0.005041 0.002354 0.002354 -In 4.39272 10.24776 4.39272 0.002354 0.005041 0.002354 -In 4.39272 4.39272 10.24776 0.002354 0.002354 0.005041 -In 1.47012 1.47012 4.42017 -0.002634 -0.002634 -6.0e-6 -In 1.47012 4.42017 1.47012 -0.002634 -6.0e-6 -0.002634 -In 4.42017 1.47012 1.47012 -6.0e-6 -0.002634 -0.002634 -In 4.38792 4.38792 4.38792 0.006307 0.006307 0.006307 -P 11.57675 11.57675 8.99231 0.001471 0.001471 -0.003709 -P 11.57675 8.99231 11.57675 0.001471 -0.003709 0.001471 -P 8.99231 11.57675 11.57675 -0.003709 0.001471 0.001471 -P 11.64036 8.78986 5.94319 0.002637 -0.002511 -0.000219 -P 11.64036 5.94319 8.78986 0.002637 -0.000219 -0.002511 -P 8.78986 11.64036 5.94319 -0.002511 0.002637 -0.000219 -P 8.78986 5.94319 11.64036 -0.002511 -0.000219 0.002637 -P 5.94319 11.64036 8.78986 -0.000219 0.002637 -0.002511 -P 5.94319 8.78986 11.64036 -0.000219 -0.002511 0.002637 -P 8.74855 5.85218 5.85218 0.000331 0.000981 0.000981 -P 5.85218 8.74855 5.85218 0.000981 0.000331 0.000981 -P 5.85218 5.85218 8.74855 0.000981 0.000981 0.000331 -P 2.92187 8.79257 8.79257 -0.003942 -0.002515 -0.002515 -P 8.79257 2.92187 8.79257 -0.002515 -0.003942 -0.002515 -P 8.79257 8.79257 2.92187 -0.002515 -0.002515 -0.003942 -P 2.94301 0.01522 0.01522 -0.008739 -0.00448 -0.00448 -P 0.01522 2.94301 0.01522 -0.00448 -0.008739 -0.00448 -P 0.01522 0.01522 2.94301 -0.00448 -0.00448 -0.008739 -P 2.90987 11.68493 5.89071 0.003468 0.001989 -0.000845 -P 11.68493 2.90987 5.89071 0.001989 0.003468 -0.000845 -P 2.90987 5.89071 11.68493 0.003468 -0.000845 0.001989 -P 11.68493 5.89071 2.90987 0.001989 -0.000845 0.003468 -P 5.89071 2.90987 11.68493 -0.000845 0.003468 0.001989 -P 5.89071 11.68493 2.90987 -0.000845 0.001989 0.003468 -P 2.89678 5.84731 5.84731 -0.00123 0.002515 0.002515 -P 5.84731 2.89678 5.84731 0.002515 -0.00123 0.002515 -P 5.84731 5.84731 2.89678 0.002515 0.002515 -0.00123 -P 2.91938 2.91938 8.78025 0.001962 0.001962 -0.008539 -P 2.91938 8.78025 2.91938 0.001962 -0.008539 0.001962 -P 8.78025 2.91938 2.91938 -0.008539 0.001962 0.001962 -P 2.92828 2.92828 2.92828 -0.000562 -0.000562 -0.000562 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05399137 stress="-21.97436 3.51184 3.51184 3.51184 -21.97436 3.51184 3.51184 3.51184 -21.97436" pbc="T T T" -In 10.02755 7.41378 7.41378 0.001813 -0.002705 -0.002705 -In 7.41378 10.02755 7.41378 -0.002705 0.001813 -0.002705 -In 7.41378 7.41378 10.02755 -0.002705 -0.002705 0.001813 -In 1.38441 10.29145 7.4234 0.002846 0.004308 -0.002924 -In 1.38441 7.4234 10.29145 0.002846 -0.002924 0.004308 -In 10.29145 1.38441 7.4234 0.004308 0.002846 -0.002924 -In 10.29145 7.4234 1.38441 0.004308 -0.002924 0.002846 -In 7.4234 1.38441 10.29145 -0.002924 0.002846 0.004308 -In 7.4234 10.29145 1.38441 -0.002924 0.004308 0.002846 -In 10.25468 10.25468 4.40173 -0.000502 -0.000502 -0.001622 -In 10.25468 4.40173 10.25468 -0.000502 -0.001622 -0.000502 -In 4.40173 10.25468 10.25468 -0.001622 -0.000502 -0.000502 -In 7.31091 7.31091 4.35525 0.003404 0.003404 -0.002488 -In 7.31091 4.35525 7.31091 0.003404 -0.002488 0.003404 -In 4.35525 7.31091 7.31091 -0.002488 0.003404 0.003404 -In 1.4199 1.4199 10.22665 -0.002429 -0.002429 -0.002195 -In 1.4199 10.22665 1.4199 -0.002429 -0.002195 -0.002429 -In 10.22665 1.4199 1.4199 -0.002195 -0.002429 -0.002429 -In 1.4134 7.3422 4.41986 0.005572 0.001142 -0.002061 -In 1.4134 4.41986 7.3422 0.005572 -0.002061 0.001142 -In 7.3422 1.4134 4.41986 0.001142 0.005572 -0.002061 -In 4.41986 1.4134 7.3422 -0.002061 0.005572 0.001142 -In 7.3422 4.41986 1.4134 0.001142 -0.002061 0.005572 -In 4.41986 7.3422 1.4134 -0.002061 0.001142 0.005572 -In 10.24741 4.39285 4.39285 0.007838 0.003223 0.003223 -In 4.39285 10.24741 4.39285 0.003223 0.007838 0.003223 -In 4.39285 4.39285 10.24741 0.003223 0.003223 0.007838 -In 1.46977 1.46977 4.41997 -0.000965 -0.000965 -0.000947 -In 1.46977 4.41997 1.46977 -0.000965 -0.000947 -0.000965 -In 4.41997 1.46977 1.46977 -0.000947 -0.000965 -0.000965 -In 4.38859 4.38859 4.38859 0.001416 0.001416 0.001416 -P 11.57699 11.57699 8.99183 0.002223 0.002223 -0.004807 -P 11.57699 8.99183 11.57699 0.002223 -0.004807 0.002223 -P 8.99183 11.57699 11.57699 -0.004807 0.002223 0.002223 -P 11.64045 8.78982 5.94287 0.002739 -0.002922 0.001765 -P 11.64045 5.94287 8.78982 0.002739 0.001765 -0.002922 -P 8.78982 11.64045 5.94287 -0.002922 0.002739 0.001765 -P 8.78982 5.94287 11.64045 -0.002922 0.001765 0.002739 -P 5.94287 11.64045 8.78982 0.001765 0.002739 -0.002922 -P 5.94287 8.78982 11.64045 0.001765 -0.002922 0.002739 -P 8.74789 5.85193 5.85193 0.005721 0.003494 0.003494 -P 5.85193 8.74789 5.85193 0.003494 0.005721 0.003494 -P 5.85193 5.85193 8.74789 0.003494 0.003494 0.005721 -P 2.92209 8.79245 8.79245 -0.006774 -0.002448 -0.002448 -P 8.79245 2.92209 8.79245 -0.002448 -0.006774 -0.002448 -P 8.79245 8.79245 2.92209 -0.002448 -0.002448 -0.006774 -P 2.94286 0.0149 0.0149 -0.008323 -0.004529 -0.004529 -P 0.0149 2.94286 0.0149 -0.004529 -0.008323 -0.004529 -P 0.0149 0.0149 2.94286 -0.004529 -0.004529 -0.008323 -P 2.91033 11.68511 5.89055 0.001075 0.00143 -0.001107 -P 11.68511 2.91033 5.89055 0.00143 0.001075 -0.001107 -P 2.91033 5.89055 11.68511 0.001075 -0.001107 0.00143 -P 11.68511 5.89055 2.91033 0.00143 -0.001107 0.001075 -P 5.89055 2.91033 11.68511 -0.001107 0.001075 0.00143 -P 5.89055 11.68511 2.91033 -0.001107 0.00143 0.001075 -P 2.89703 5.84774 5.84774 -0.002336 0.000861 0.000861 -P 5.84774 2.89703 5.84774 0.000861 -0.002336 0.000861 -P 5.84774 5.84774 2.89703 0.000861 0.000861 -0.002336 -P 2.91979 2.91979 8.78047 5.1e-5 5.1e-5 -0.01296 -P 2.91979 8.78047 2.91979 5.1e-5 -0.01296 5.1e-5 -P 8.78047 2.91979 2.91979 -0.01296 5.1e-5 5.1e-5 -P 2.92824 2.92824 2.92824 0.00258 0.00258 0.00258 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05398559 stress="-21.9333 3.46394 3.46394 3.46394 -21.9333 3.46394 3.46394 3.46394 -21.9333" pbc="T T T" -In 10.02816 7.41301 7.41301 0.003916 0.000466 0.000466 -In 7.41301 10.02816 7.41301 0.000466 0.003916 0.000466 -In 7.41301 7.41301 10.02816 0.000466 0.000466 0.003916 -In 1.38496 10.29197 7.42258 0.000487 0.002135 -0.001022 -In 1.38496 7.42258 10.29197 0.000487 -0.001022 0.002135 -In 10.29197 1.38496 7.42258 0.002135 0.000487 -0.001022 -In 10.29197 7.42258 1.38496 0.002135 -0.001022 0.000487 -In 7.42258 1.38496 10.29197 -0.001022 0.000487 0.002135 -In 7.42258 10.29197 1.38496 -0.001022 0.002135 0.000487 -In 10.25438 10.25438 4.40174 -0.002181 -0.002181 -0.001376 -In 10.25438 4.40174 10.25438 -0.002181 -0.001376 -0.002181 -In 4.40174 10.25438 10.25438 -0.001376 -0.002181 -0.002181 -In 7.31146 7.31146 4.35525 0.0011 0.0011 -0.001601 -In 7.31146 4.35525 7.31146 0.0011 -0.001601 0.0011 -In 4.35525 7.31146 7.31146 -0.001601 0.0011 0.0011 -In 1.41991 1.41991 10.22599 -0.00032 -0.00032 -0.00527 -In 1.41991 10.22599 1.41991 -0.00032 -0.00527 -0.00032 -In 10.22599 1.41991 1.41991 -0.00527 -0.00032 -0.00032 -In 1.41414 7.34228 4.41974 0.001198 -0.00132 0.000834 -In 1.41414 4.41974 7.34228 0.001198 0.000834 -0.00132 -In 7.34228 1.41414 4.41974 -0.00132 0.001198 0.000834 -In 4.41974 1.41414 7.34228 0.000834 0.001198 -0.00132 -In 7.34228 4.41974 1.41414 -0.00132 0.000834 0.001198 -In 4.41974 7.34228 1.41414 0.000834 -0.00132 0.001198 -In 10.24805 4.39336 4.39336 0.000615 -0.000945 -0.000945 -In 4.39336 10.24805 4.39336 -0.000945 0.000615 -0.000945 -In 4.39336 4.39336 10.24805 -0.000945 -0.000945 0.000615 -In 1.46935 1.46935 4.41968 -0.001234 -0.001234 -0.006311 -In 1.46935 4.41968 1.46935 -0.001234 -0.006311 -0.001234 -In 4.41968 1.46935 1.46935 -0.006311 -0.001234 -0.001234 -In 4.38935 4.38935 4.38935 -0.001536 -0.001536 -0.001536 -P 11.57746 11.57746 8.99083 0.00064 0.00064 -0.006963 -P 11.57746 8.99083 11.57746 0.00064 -0.006963 0.00064 -P 8.99083 11.57746 11.57746 -0.006963 0.00064 0.00064 -P 11.64086 8.78944 5.9428 0.001833 0.000884 -0.001168 -P 11.64086 5.9428 8.78944 0.001833 -0.001168 0.000884 -P 8.78944 11.64086 5.9428 0.000884 0.001833 -0.001168 -P 8.78944 5.9428 11.64086 0.000884 -0.001168 0.001833 -P 5.9428 11.64086 8.78944 -0.001168 0.001833 0.000884 -P 5.9428 8.78944 11.64086 -0.001168 0.000884 0.001833 -P 8.748 5.85213 5.85213 0.002996 0.000913 0.000913 -P 5.85213 8.748 5.85213 0.000913 0.002996 0.000913 -P 5.85213 5.85213 8.748 0.000913 0.000913 0.002996 -P 2.92146 8.79206 8.79206 -0.004824 0.001865 0.001865 -P 8.79206 2.92146 8.79206 0.001865 -0.004824 0.001865 -P 8.79206 8.79206 2.92146 0.001865 0.001865 -0.004824 -P 2.94173 0.01408 0.01408 0.000471 0.000405 0.000405 -P 0.01408 2.94173 0.01408 0.000405 0.000471 0.000405 -P 0.01408 0.01408 2.94173 0.000405 0.000405 0.000471 -P 2.91086 11.68545 5.89027 -0.001505 0.002976 -0.000942 -P 11.68545 2.91086 5.89027 0.002976 -0.001505 -0.000942 -P 2.91086 5.89027 11.68545 -0.001505 -0.000942 0.002976 -P 11.68545 5.89027 2.91086 0.002976 -0.000942 -0.001505 -P 5.89027 2.91086 11.68545 -0.000942 -0.001505 0.002976 -P 5.89027 11.68545 2.91086 -0.000942 0.002976 -0.001505 -P 2.89696 5.84822 5.84822 0.002353 -0.00069 -0.00069 -P 5.84822 2.89696 5.84822 -0.00069 0.002353 -0.00069 -P 5.84822 5.84822 2.89696 -0.00069 -0.00069 0.002353 -P 2.92014 2.92014 8.77911 0.001285 0.001285 0.003761 -P 2.92014 8.77911 2.92014 0.001285 0.003761 0.001285 -P 8.77911 2.92014 2.92014 0.003761 0.001285 0.001285 -P 2.92852 2.92852 2.92852 0.002377 0.002377 0.002377 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05394104 stress="-21.91437 3.45136 3.45136 3.45136 -21.91437 3.45136 3.45136 3.45136 -21.91437" pbc="T T T" -In 10.02835 7.41278 7.41278 0.00469 0.00132 0.00132 -In 7.41278 10.02835 7.41278 0.00132 0.00469 0.00132 -In 7.41278 7.41278 10.02835 0.00132 0.00132 0.00469 -In 1.38514 10.29213 7.42233 -0.000143 0.001496 -0.000587 -In 1.38514 7.42233 10.29213 -0.000143 -0.000587 0.001496 -In 10.29213 1.38514 7.42233 0.001496 -0.000143 -0.000587 -In 10.29213 7.42233 1.38514 0.001496 -0.000587 -0.000143 -In 7.42233 1.38514 10.29213 -0.000587 -0.000143 0.001496 -In 7.42233 10.29213 1.38514 -0.000587 0.001496 -0.000143 -In 10.25428 10.25428 4.40174 -0.002757 -0.002757 -0.001293 -In 10.25428 4.40174 10.25428 -0.002757 -0.001293 -0.002757 -In 4.40174 10.25428 10.25428 -0.001293 -0.002757 -0.002757 -In 7.31163 7.31163 4.35525 0.000502 0.000502 -0.00132 -In 7.31163 4.35525 7.31163 0.000502 -0.00132 0.000502 -In 4.35525 7.31163 7.31163 -0.00132 0.000502 0.000502 -In 1.41992 1.41992 10.22579 0.000328 0.000328 -0.0063 -In 1.41992 10.22579 1.41992 0.000328 -0.0063 0.000328 -In 10.22579 1.41992 1.41992 -0.0063 0.000328 0.000328 -In 1.41437 7.3423 4.41971 1.0e-5 -0.002049 0.001714 -In 1.41437 4.41971 7.3423 1.0e-5 0.001714 -0.002049 -In 7.3423 1.41437 4.41971 -0.002049 1.0e-5 0.001714 -In 4.41971 1.41437 7.3423 0.001714 1.0e-5 -0.002049 -In 7.3423 4.41971 1.41437 -0.002049 0.001714 1.0e-5 -In 4.41971 7.3423 1.41437 0.001714 -0.002049 1.0e-5 -In 10.24825 4.39351 4.39351 -0.001586 -0.002138 -0.002138 -In 4.39351 10.24825 4.39351 -0.002138 -0.001586 -0.002138 -In 4.39351 4.39351 10.24825 -0.002138 -0.002138 -0.001586 -In 1.46922 1.46922 4.41959 -0.001461 -0.001461 -0.008086 -In 1.46922 4.41959 1.46922 -0.001461 -0.008086 -0.001461 -In 4.41959 1.46922 1.46922 -0.008086 -0.001461 -0.001461 -In 4.38959 4.38959 4.38959 -0.002338 -0.002338 -0.002338 -P 11.57761 11.57761 8.99053 0.000158 0.000158 -0.007509 -P 11.57761 8.99053 11.57761 0.000158 -0.007509 0.000158 -P 8.99053 11.57761 11.57761 -0.007509 0.000158 0.000158 -P 11.64099 8.78932 5.94278 0.001552 0.002021 -0.002082 -P 11.64099 5.94278 8.78932 0.001552 -0.002082 0.002021 -P 8.78932 11.64099 5.94278 0.002021 0.001552 -0.002082 -P 8.78932 5.94278 11.64099 0.002021 -0.002082 0.001552 -P 5.94278 11.64099 8.78932 -0.002082 0.001552 0.002021 -P 5.94278 8.78932 11.64099 -0.002082 0.002021 0.001552 -P 8.74803 5.85219 5.85219 0.002269 0.000158 0.000158 -P 5.85219 8.74803 5.85219 0.000158 0.002269 0.000158 -P 5.85219 5.85219 8.74803 0.000158 0.000158 0.002269 -P 2.92127 8.79194 8.79194 -0.004081 0.003144 0.003144 -P 8.79194 2.92127 8.79194 0.003144 -0.004081 0.003144 -P 8.79194 8.79194 2.92127 0.003144 0.003144 -0.004081 -P 2.94138 0.01383 0.01383 0.003223 0.001935 0.001935 -P 0.01383 2.94138 0.01383 0.001935 0.003223 0.001935 -P 0.01383 0.01383 2.94138 0.001935 0.001935 0.003223 -P 2.91102 11.68555 5.89019 -0.002317 0.003416 -0.000895 -P 11.68555 2.91102 5.89019 0.003416 -0.002317 -0.000895 -P 2.91102 5.89019 11.68555 -0.002317 -0.000895 0.003416 -P 11.68555 5.89019 2.91102 0.003416 -0.000895 -0.002317 -P 5.89019 2.91102 11.68555 -0.000895 -0.002317 0.003416 -P 5.89019 11.68555 2.91102 -0.000895 0.003416 -0.002317 -P 2.89694 5.84837 5.84837 0.003795 -0.001189 -0.001189 -P 5.84837 2.89694 5.84837 -0.001189 0.003795 -0.001189 -P 5.84837 5.84837 2.89694 -0.001189 -0.001189 0.003795 -P 2.92025 2.92025 8.77869 0.001632 0.001632 0.008725 -P 2.92025 8.77869 2.92025 0.001632 0.008725 0.001632 -P 8.77869 2.92025 2.92025 0.008725 0.001632 0.001632 -P 2.92861 2.92861 2.92861 0.002277 0.002277 0.002277 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05389201 stress="-21.86913 3.4544 3.4544 3.4544 -21.86913 3.4544 3.4544 3.4544 -21.86913" pbc="T T T" -In 10.02941 7.41236 7.41236 0.005381 0.00269 0.00269 -In 7.41236 10.02941 7.41236 0.00269 0.005381 0.00269 -In 7.41236 7.41236 10.02941 0.00269 0.00269 0.005381 -In 1.38554 10.29272 7.42163 -0.000709 -0.000447 -0.002041 -In 1.38554 7.42163 10.29272 -0.000709 -0.002041 -0.000447 -In 10.29272 1.38554 7.42163 -0.000447 -0.000709 -0.002041 -In 10.29272 7.42163 1.38554 -0.000447 -0.002041 -0.000709 -In 7.42163 1.38554 10.29272 -0.002041 -0.000709 -0.000447 -In 7.42163 10.29272 1.38554 -0.002041 -0.000447 -0.000709 -In 10.2537 10.2537 4.40157 0.000269 0.000269 -0.000724 -In 10.2537 4.40157 10.2537 0.000269 -0.000724 0.000269 -In 4.40157 10.2537 10.2537 -0.000724 0.000269 0.000269 -In 7.31211 7.31211 4.35507 0.000406 0.000406 0.001055 -In 7.31211 4.35507 7.31211 0.000406 0.001055 0.000406 -In 4.35507 7.31211 7.31211 0.001055 0.000406 0.000406 -In 1.41997 1.41997 10.22449 -0.000369 -0.000369 -0.000791 -In 1.41997 10.22449 1.41997 -0.000369 -0.000791 -0.000369 -In 10.22449 1.41997 1.41997 -0.000791 -0.000369 -0.000369 -In 1.41493 7.3421 4.41984 -0.001264 -0.001508 0.000643 -In 1.41493 4.41984 7.3421 -0.001264 0.000643 -0.001508 -In 7.3421 1.41493 4.41984 -0.001508 -0.001264 0.000643 -In 4.41984 1.41493 7.3421 0.000643 -0.001264 -0.001508 -In 7.3421 4.41984 1.41493 -0.001508 0.000643 -0.001264 -In 4.41984 7.3421 1.41493 0.000643 -0.001508 -0.001264 -In 10.24853 4.39362 4.39362 -0.000387 -0.001217 -0.001217 -In 4.39362 10.24853 4.39362 -0.001217 -0.000387 -0.001217 -In 4.39362 4.39362 10.24853 -0.001217 -0.001217 -0.000387 -In 1.46871 1.46871 4.41834 0.001574 0.001574 -0.004634 -In 1.46871 4.41834 1.46871 0.001574 -0.004634 0.001574 -In 4.41834 1.46871 1.46871 -0.004634 0.001574 0.001574 -In 4.38986 4.38986 4.38986 -0.001699 -0.001699 -0.001699 -P 11.57799 11.57799 8.98882 -0.00034 -0.00034 -0.002713 -P 11.57799 8.98882 11.57799 -0.00034 -0.002713 -0.00034 -P 8.98882 11.57799 11.57799 -0.002713 -0.00034 -0.00034 -P 11.64149 8.78929 5.94246 0.000296 0.003268 -0.002634 -P 11.64149 5.94246 8.78929 0.000296 -0.002634 0.003268 -P 8.78929 11.64149 5.94246 0.003268 0.000296 -0.002634 -P 8.78929 5.94246 11.64149 0.003268 -0.002634 0.000296 -P 5.94246 11.64149 8.78929 -0.002634 0.000296 0.003268 -P 5.94246 8.78929 11.64149 -0.002634 0.003268 0.000296 -P 8.74841 5.85236 5.85236 -0.000545 -0.000882 -0.000882 -P 5.85236 8.74841 5.85236 -0.000882 -0.000545 -0.000882 -P 5.85236 5.85236 8.74841 -0.000882 -0.000882 -0.000545 -P 2.92027 8.79204 8.79204 -0.000601 0.001538 0.001538 -P 8.79204 2.92027 8.79204 0.001538 -0.000601 0.001538 -P 8.79204 8.79204 2.92027 0.001538 0.001538 -0.000601 -P 2.94094 0.01345 0.01345 0.000252 -0.000672 -0.000672 -P 0.01345 2.94094 0.01345 -0.000672 0.000252 -0.000672 -P 0.01345 0.01345 2.94094 -0.000672 -0.000672 0.000252 -P 2.91113 11.68624 5.88987 -0.001674 0.002806 -0.001939 -P 11.68624 2.91113 5.88987 0.002806 -0.001674 -0.001939 -P 2.91113 5.88987 11.68624 -0.001674 -0.001939 0.002806 -P 11.68624 5.88987 2.91113 0.002806 -0.001939 -0.001674 -P 5.88987 2.91113 11.68624 -0.001939 -0.001674 0.002806 -P 5.88987 11.68624 2.91113 -0.001939 0.002806 -0.001674 -P 2.89738 5.84858 5.84858 0.00451 -0.001119 -0.001119 -P 5.84858 2.89738 5.84858 -0.001119 0.00451 -0.001119 -P 5.84858 5.84858 2.89738 -0.001119 -0.001119 0.00451 -P 2.92073 2.92073 8.77876 0.000943 0.000943 0.007199 -P 2.92073 8.77876 2.92073 0.000943 0.007199 0.000943 -P 8.77876 2.92073 2.92073 0.007199 0.000943 0.000943 -P 2.92911 2.92911 2.92911 -0.001543 -0.001543 -0.001543 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05380358 stress="-21.83648 3.45579 3.45579 3.45579 -21.83648 3.45579 3.45579 3.45579 -21.83648" pbc="T T T" -In 10.0301 7.41209 7.41209 0.006195 0.003244 0.003244 -In 7.41209 10.0301 7.41209 0.003244 0.006195 0.003244 -In 7.41209 7.41209 10.0301 0.003244 0.003244 0.006195 -In 1.3858 10.29311 7.42117 -0.000792 -0.001561 -0.003375 -In 1.3858 7.42117 10.29311 -0.000792 -0.003375 -0.001561 -In 10.29311 1.3858 7.42117 -0.001561 -0.000792 -0.003375 -In 10.29311 7.42117 1.3858 -0.001561 -0.003375 -0.000792 -In 7.42117 1.3858 10.29311 -0.003375 -0.000792 -0.001561 -In 7.42117 10.29311 1.3858 -0.003375 -0.001561 -0.000792 -In 10.25332 10.25332 4.40147 0.002052 0.002052 -0.000357 -In 10.25332 4.40147 10.25332 0.002052 -0.000357 0.002052 -In 4.40147 10.25332 10.25332 -0.000357 0.002052 0.002052 -In 7.31242 7.31242 4.35496 0.000548 0.000548 0.002578 -In 7.31242 4.35496 7.31242 0.000548 0.002578 0.000548 -In 4.35496 7.31242 7.31242 0.002578 0.000548 0.000548 -In 1.42 1.42 10.22364 -0.000795 -0.000795 0.002472 -In 1.42 10.22364 1.42 -0.000795 0.002472 -0.000795 -In 10.22364 1.42 1.42 0.002472 -0.000795 -0.000795 -In 1.41529 7.34197 4.41992 -0.001743 -0.001181 -8.8e-5 -In 1.41529 4.41992 7.34197 -0.001743 -8.8e-5 -0.001181 -In 7.34197 1.41529 4.41992 -0.001181 -0.001743 -8.8e-5 -In 4.41992 1.41529 7.34197 -8.8e-5 -0.001743 -0.001181 -In 7.34197 4.41992 1.41529 -0.001181 -8.8e-5 -0.001743 -In 4.41992 7.34197 1.41529 -8.8e-5 -0.001181 -0.001743 -In 10.24871 4.39369 4.39369 0.000635 -0.000429 -0.000429 -In 4.39369 10.24871 4.39369 -0.000429 0.000635 -0.000429 -In 4.39369 4.39369 10.24871 -0.000429 -0.000429 0.000635 -In 1.46838 1.46838 4.41752 0.003353 0.003353 -0.002592 -In 1.46838 4.41752 1.46838 0.003353 -0.002592 0.003353 -In 4.41752 1.46838 1.46838 -0.002592 0.003353 0.003353 -In 4.39005 4.39005 4.39005 -0.001085 -0.001085 -0.001085 -P 11.57823 11.57823 8.9877 -0.000636 -0.000636 0.000364 -P 11.57823 8.9877 11.57823 -0.000636 0.000364 -0.000636 -P 8.9877 11.57823 11.57823 0.000364 -0.000636 -0.000636 -P 11.64183 8.78927 5.94226 -0.000535 0.004051 -0.002984 -P 11.64183 5.94226 8.78927 -0.000535 -0.002984 0.004051 -P 8.78927 11.64183 5.94226 0.004051 -0.000535 -0.002984 -P 8.78927 5.94226 11.64183 0.004051 -0.002984 -0.000535 -P 5.94226 11.64183 8.78927 -0.002984 -0.000535 0.004051 -P 5.94226 8.78927 11.64183 -0.002984 0.004051 -0.000535 -P 8.74865 5.85247 5.85247 -0.00236 -0.001555 -0.001555 -P 5.85247 8.74865 5.85247 -0.001555 -0.00236 -0.001555 -P 5.85247 5.85247 8.74865 -0.001555 -0.001555 -0.00236 -P 2.91963 8.79211 8.79211 0.0017 0.000482 0.000482 -P 8.79211 2.91963 8.79211 0.000482 0.0017 0.000482 -P 8.79211 8.79211 2.91963 0.000482 0.000482 0.0017 -P 2.94065 0.0132 0.0132 -0.001674 -0.002376 -0.002376 -P 0.0132 2.94065 0.0132 -0.002376 -0.001674 -0.002376 -P 0.0132 0.0132 2.94065 -0.002376 -0.002376 -0.001674 -P 2.9112 11.68668 5.88966 -0.001257 0.002362 -0.00264 -P 11.68668 2.9112 5.88966 0.002362 -0.001257 -0.00264 -P 2.9112 5.88966 11.68668 -0.001257 -0.00264 0.002362 -P 11.68668 5.88966 2.9112 0.002362 -0.00264 -0.001257 -P 5.88966 2.9112 11.68668 -0.00264 -0.001257 0.002362 -P 5.88966 11.68668 2.9112 -0.00264 0.002362 -0.001257 -P 2.89766 5.84872 5.84872 0.004949 -0.001086 -0.001086 -P 5.84872 2.89766 5.84872 -0.001086 0.004949 -0.001086 -P 5.84872 5.84872 2.89766 -0.001086 -0.001086 0.004949 -P 2.92104 2.92104 8.77881 0.000479 0.000479 0.006177 -P 2.92104 8.77881 2.92104 0.000479 0.006177 0.000479 -P 8.77881 2.92104 2.92104 0.006177 0.000479 0.000479 -P 2.92944 2.92944 2.92944 -0.00408 -0.00408 -0.00408 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05374772 stress="-21.8101 3.44059 3.44059 3.44059 -21.8101 3.44059 3.44059 3.44059 -21.8101" pbc="T T T" -In 10.03156 7.41234 7.41234 0.00089 -0.000938 -0.000938 -In 7.41234 10.03156 7.41234 -0.000938 0.00089 -0.000938 -In 7.41234 7.41234 10.03156 -0.000938 -0.000938 0.00089 -In 1.3859 10.2932 7.42031 0.001103 -4.0e-6 -0.00025 -In 1.3859 7.42031 10.2932 0.001103 -0.00025 -4.0e-6 -In 10.2932 1.3859 7.42031 -4.0e-6 0.001103 -0.00025 -In 10.2932 7.42031 1.3859 -4.0e-6 -0.00025 0.001103 -In 7.42031 1.3859 10.2932 -0.00025 0.001103 -4.0e-6 -In 7.42031 10.2932 1.3859 -0.00025 -4.0e-6 0.001103 -In 10.25331 10.25331 4.40133 0.001066 0.001066 -0.003357 -In 10.25331 4.40133 10.25331 0.001066 -0.003357 0.001066 -In 4.40133 10.25331 10.25331 -0.003357 0.001066 0.001066 -In 7.31276 7.31276 4.35524 0.000459 0.000459 0.001146 -In 7.31276 4.35524 7.31276 0.000459 0.001146 0.000459 -In 4.35524 7.31276 7.31276 0.001146 0.000459 0.000459 -In 1.41991 1.41991 10.2233 -0.001754 -0.001754 0.002173 -In 1.41991 10.2233 1.41991 -0.001754 0.002173 -0.001754 -In 10.2233 1.41991 1.41991 0.002173 -0.001754 -0.001754 -In 1.41534 7.34169 4.41998 0.002585 0.000648 -0.001517 -In 1.41534 4.41998 7.34169 0.002585 -0.001517 0.000648 -In 7.34169 1.41534 4.41998 0.000648 0.002585 -0.001517 -In 4.41998 1.41534 7.34169 -0.001517 0.002585 0.000648 -In 7.34169 4.41998 1.41534 0.000648 -0.001517 0.002585 -In 4.41998 7.34169 1.41534 -0.001517 0.000648 0.002585 -In 10.24895 4.39369 4.39369 0.002418 0.001775 0.001775 -In 4.39369 10.24895 4.39369 0.001775 0.002418 0.001775 -In 4.39369 4.39369 10.24895 0.001775 0.001775 0.002418 -In 1.46859 1.46859 4.41647 -0.002032 -0.002032 -0.001325 -In 1.46859 4.41647 1.46859 -0.002032 -0.001325 -0.002032 -In 4.41647 1.46859 1.46859 -0.001325 -0.002032 -0.002032 -In 4.39004 4.39004 4.39004 -0.003248 -0.003248 -0.003248 -P 11.57834 11.57834 8.98684 -0.000466 -0.000466 0.000271 -P 11.57834 8.98684 11.57834 -0.000466 0.000271 -0.000466 -P 8.98684 11.57834 11.57834 0.000271 -0.000466 -0.000466 -P 11.64202 8.78984 5.94166 0.000314 -0.001011 -0.001673 -P 11.64202 5.94166 8.78984 0.000314 -0.001673 -0.001011 -P 8.78984 11.64202 5.94166 -0.001011 0.000314 -0.001673 -P 8.78984 5.94166 11.64202 -0.001011 -0.001673 0.000314 -P 5.94166 11.64202 8.78984 -0.001673 0.000314 -0.001011 -P 5.94166 8.78984 11.64202 -0.001673 -0.001011 0.000314 -P 8.74851 5.85234 5.85234 0.004469 0.003107 0.003107 -P 5.85234 8.74851 5.85234 0.003107 0.004469 0.003107 -P 5.85234 5.85234 8.74851 0.003107 0.003107 0.004469 -P 2.91934 8.79223 8.79223 0.001173 -0.001183 -0.001183 -P 8.79223 2.91934 8.79223 -0.001183 0.001173 -0.001183 -P 8.79223 8.79223 2.91934 -0.001183 -0.001183 0.001173 -P 2.94016 0.01266 0.01266 -0.000248 0.002147 0.002147 -P 0.01266 2.94016 0.01266 0.002147 -0.000248 0.002147 -P 0.01266 0.01266 2.94016 0.002147 0.002147 -0.000248 -P 2.91107 11.68739 5.88911 7.3e-5 -0.000164 -0.001141 -P 11.68739 2.91107 5.88911 -0.000164 7.3e-5 -0.001141 -P 2.91107 5.88911 11.68739 7.3e-5 -0.001141 -0.000164 -P 11.68739 5.88911 2.91107 -0.000164 -0.001141 7.3e-5 -P 5.88911 2.91107 11.68739 -0.001141 7.3e-5 -0.000164 -P 5.88911 11.68739 2.91107 -0.001141 -0.000164 7.3e-5 -P 2.89861 5.84868 5.84868 -0.002209 0.001023 0.001023 -P 5.84868 2.89861 5.84868 0.001023 -0.002209 0.001023 -P 5.84868 5.84868 2.89861 0.001023 0.001023 -0.002209 -P 2.92137 2.92137 8.77974 -0.002135 -0.002135 -0.002778 -P 2.92137 8.77974 2.92137 -0.002135 -0.002778 -0.002135 -P 8.77974 2.92137 2.92137 -0.002778 -0.002135 -0.002135 -P 2.92912 2.92912 2.92912 0.000563 0.000563 0.000563 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05376383 stress="-21.80992 3.44196 3.44196 3.44196 -21.80992 3.44196 3.44196 3.44196 -21.80992" pbc="T T T" -In 10.0314 7.41232 7.41232 0.001257 -0.000506 -0.000506 -In 7.41232 10.0314 7.41232 -0.000506 0.001257 -0.000506 -In 7.41232 7.41232 10.0314 -0.000506 -0.000506 0.001257 -In 1.38589 10.29319 7.42041 0.000906 -0.000221 -0.000493 -In 1.38589 7.42041 10.29319 0.000906 -0.000493 -0.000221 -In 10.29319 1.38589 7.42041 -0.000221 0.000906 -0.000493 -In 10.29319 7.42041 1.38589 -0.000221 -0.000493 0.000906 -In 7.42041 1.38589 10.29319 -0.000493 0.000906 -0.000221 -In 7.42041 10.29319 1.38589 -0.000493 -0.000221 0.000906 -In 10.25331 10.25331 4.40134 0.001171 0.001171 -0.003007 -In 10.25331 4.40134 10.25331 0.001171 -0.003007 0.001171 -In 4.40134 10.25331 10.25331 -0.003007 0.001171 0.001171 -In 7.31272 7.31272 4.35521 0.000435 0.000435 0.001282 -In 7.31272 4.35521 7.31272 0.000435 0.001282 0.000435 -In 4.35521 7.31272 7.31272 0.001282 0.000435 0.000435 -In 1.41992 1.41992 10.22333 -0.001638 -0.001638 0.002278 -In 1.41992 10.22333 1.41992 -0.001638 0.002278 -0.001638 -In 10.22333 1.41992 1.41992 0.002278 -0.001638 -0.001638 -In 1.41533 7.34172 4.41997 0.002118 0.000504 -0.00139 -In 1.41533 4.41997 7.34172 0.002118 -0.00139 0.000504 -In 7.34172 1.41533 4.41997 0.000504 0.002118 -0.00139 -In 4.41997 1.41533 7.34172 -0.00139 0.002118 0.000504 -In 7.34172 4.41997 1.41533 0.000504 -0.00139 0.002118 -In 4.41997 7.34172 1.41533 -0.00139 0.000504 0.002118 -In 10.24893 4.39369 4.39369 0.002169 0.001552 0.001552 -In 4.39369 10.24893 4.39369 0.001552 0.002169 0.001552 -In 4.39369 4.39369 10.24893 0.001552 0.001552 0.002169 -In 1.46857 1.46857 4.41658 -0.001505 -0.001505 -0.00134 -In 1.46857 4.41658 1.46857 -0.001505 -0.00134 -0.001505 -In 4.41658 1.46857 1.46857 -0.00134 -0.001505 -0.001505 -In 4.39004 4.39004 4.39004 -0.003038 -0.003038 -0.003038 -P 11.57833 11.57833 8.98693 -0.000494 -0.000494 0.000373 -P 11.57833 8.98693 11.57833 -0.000494 0.000373 -0.000494 -P 8.98693 11.57833 11.57833 0.000373 -0.000494 -0.000494 -P 11.642 8.78978 5.94172 0.000235 -0.000484 -0.001797 -P 11.642 5.94172 8.78978 0.000235 -0.001797 -0.000484 -P 8.78978 11.642 5.94172 -0.000484 0.000235 -0.001797 -P 8.78978 5.94172 11.642 -0.000484 -0.001797 0.000235 -P 5.94172 11.642 8.78978 -0.001797 0.000235 -0.000484 -P 5.94172 8.78978 11.642 -0.001797 -0.000484 0.000235 -P 8.74853 5.85235 5.85235 0.003749 0.002603 0.002603 -P 5.85235 8.74853 5.85235 0.002603 0.003749 0.002603 -P 5.85235 5.85235 8.74853 0.002603 0.002603 0.003749 -P 2.91937 8.79222 8.79222 0.001267 -0.001018 -0.001018 -P 8.79222 2.91937 8.79222 -0.001018 0.001267 -0.001018 -P 8.79222 8.79222 2.91937 -0.001018 -0.001018 0.001267 -P 2.94022 0.01272 0.01272 -0.00037 0.001702 0.001702 -P 0.01272 2.94022 0.01272 0.001702 -0.00037 0.001702 -P 0.01272 0.01272 2.94022 0.001702 0.001702 -0.00037 -P 2.91109 11.68732 5.88916 -6.0e-5 9.1e-5 -0.001299 -P 11.68732 2.91109 5.88916 9.1e-5 -6.0e-5 -0.001299 -P 2.91109 5.88916 11.68732 -6.0e-5 -0.001299 9.1e-5 -P 11.68732 5.88916 2.91109 9.1e-5 -0.001299 -6.0e-5 -P 5.88916 2.91109 11.68732 -0.001299 -6.0e-5 9.1e-5 -P 5.88916 11.68732 2.91109 -0.001299 9.1e-5 -6.0e-5 -P 2.89851 5.84868 5.84868 -0.001492 0.000791 0.000791 -P 5.84868 2.89851 5.84868 0.000791 -0.001492 0.000791 -P 5.84868 5.84868 2.89851 0.000791 0.000791 -0.001492 -P 2.92133 2.92133 8.77964 -0.001866 -0.001866 -0.001851 -P 2.92133 8.77964 2.92133 -0.001866 -0.001851 -0.001866 -P 8.77964 2.92133 2.92133 -0.001851 -0.001866 -0.001866 -P 2.92915 2.92915 2.92915 4.9e-5 4.9e-5 4.9e-5 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.97075696 stress="-25.71465 3.89412 3.89412 3.89412 -25.71465 3.89412 3.89412 3.89412 -25.71465" pbc="T T T" -In 9.97308 7.46411 7.46411 0.037304 -0.034833 -0.034833 -In 7.46411 9.97308 7.46411 -0.034833 0.037304 -0.034833 -In 7.46411 7.46411 9.97308 -0.034833 -0.034833 0.037304 -In 1.35673 10.30334 7.44912 0.057256 -0.020513 -0.015575 -In 1.35673 7.44912 10.30334 0.057256 -0.015575 -0.020513 -In 10.30334 1.35673 7.44912 -0.020513 0.057256 -0.015575 -In 10.30334 7.44912 1.35673 -0.020513 -0.015575 0.057256 -In 7.44912 1.35673 10.30334 -0.015575 0.057256 -0.020513 -In 7.44912 10.30334 1.35673 -0.015575 -0.020513 0.057256 -In 10.24684 10.24684 4.41272 0.028773 0.028773 -0.081949 -In 10.24684 4.41272 10.24684 0.028773 -0.081949 0.028773 -In 4.41272 10.24684 10.24684 -0.081949 0.028773 0.028773 -In 7.31126 7.31126 4.37031 0.071436 0.071436 -0.063024 -In 7.31126 4.37031 7.31126 0.071436 -0.063024 0.071436 -In 4.37031 7.31126 7.31126 -0.063024 0.071436 0.071436 -In 1.38888 1.38888 10.21493 0.058677 0.058677 -0.011478 -In 1.38888 10.21493 1.38888 0.058677 -0.011478 0.058677 -In 10.21493 1.38888 1.38888 -0.011478 0.058677 0.058677 -In 1.3965 7.34634 4.44935 0.05942 0.041894 -0.162733 -In 1.3965 4.44935 7.34634 0.05942 -0.162733 0.041894 -In 7.34634 1.3965 4.44935 0.041894 0.05942 -0.162733 -In 4.44935 1.3965 7.34634 -0.162733 0.05942 0.041894 -In 7.34634 4.44935 1.3965 0.041894 -0.162733 0.05942 -In 4.44935 7.34634 1.3965 -0.162733 0.041894 0.05942 -In 10.24586 4.40515 4.40515 0.023848 -0.084181 -0.084181 -In 4.40515 10.24586 4.40515 -0.084181 0.023848 -0.084181 -In 4.40515 4.40515 10.24586 -0.084181 -0.084181 0.023848 -In 1.46 1.46 4.41139 0.034963 0.034963 0.010644 -In 1.46 4.41139 1.46 0.034963 0.010644 0.034963 -In 4.41139 1.46 1.46 0.010644 0.034963 0.034963 -In 4.38621 4.38621 4.38621 0.027414 0.027414 0.027414 -P 11.51247 11.51247 9.05522 0.070976 0.070976 -0.0592 -P 11.51247 9.05522 11.51247 0.070976 -0.0592 0.070976 -P 9.05522 11.51247 11.51247 -0.0592 0.070976 0.070976 -P 11.61593 8.79011 5.97605 0.027871 0.011254 -0.057908 -P 11.61593 5.97605 8.79011 0.027871 -0.057908 0.011254 -P 8.79011 11.61593 5.97605 0.011254 0.027871 -0.057908 -P 8.79011 5.97605 11.61593 0.011254 -0.057908 0.027871 -P 5.97605 11.61593 8.79011 -0.057908 0.027871 0.011254 -P 5.97605 8.79011 11.61593 -0.057908 0.011254 0.027871 -P 8.75498 5.87428 5.87428 0.038772 -0.042469 -0.042469 -P 5.87428 8.75498 5.87428 -0.042469 0.038772 -0.042469 -P 5.87428 5.87428 8.75498 -0.042469 -0.042469 0.038772 -P 2.91051 8.79228 8.79228 0.059424 -0.009344 -0.009344 -P 8.79228 2.91051 8.79228 -0.009344 0.059424 -0.009344 -P 8.79228 8.79228 2.91051 -0.009344 -0.009344 0.059424 -P 2.93025 0.0068 0.0068 0.071048 -0.038897 -0.038897 -P 0.0068 2.93025 0.0068 -0.038897 0.071048 -0.038897 -P 0.0068 0.0068 2.93025 -0.038897 -0.038897 0.071048 -P 2.89231 11.6838 5.90471 0.113252 -0.020037 -0.020469 -P 11.6838 2.89231 5.90471 -0.020037 0.113252 -0.020469 -P 2.89231 5.90471 11.6838 0.113252 -0.020469 -0.020037 -P 11.6838 5.90471 2.89231 -0.020037 -0.020469 0.113252 -P 5.90471 2.89231 11.6838 -0.020469 0.113252 -0.020037 -P 5.90471 11.6838 2.89231 -0.020469 -0.020037 0.113252 -P 2.90552 5.85965 5.85965 -0.036839 -0.074203 -0.074203 -P 5.85965 2.90552 5.85965 -0.074203 -0.036839 -0.074203 -P 5.85965 5.85965 2.90552 -0.074203 -0.074203 -0.036839 -P 2.90765 2.90765 8.78992 0.057021 0.057021 -0.085577 -P 2.90765 8.78992 2.90765 0.057021 -0.085577 0.057021 -P 8.78992 2.90765 2.90765 -0.085577 0.057021 0.057021 -P 2.92845 2.92845 2.92845 -0.03365 -0.03365 -0.03365 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.99040517 stress="-25.69255 3.83737 3.83737 3.83737 -25.69255 3.83737 3.83737 3.83737 -25.69255" pbc="T T T" -In 9.97451 7.4636 7.4636 0.029855 -0.044494 -0.044494 -In 7.4636 9.97451 7.4636 -0.044494 0.029855 -0.044494 -In 7.4636 7.4636 9.97451 -0.044494 -0.044494 0.029855 -In 1.35823 10.30295 7.44997 0.059954 -0.02402 -0.042005 -In 1.35823 7.44997 10.30295 0.059954 -0.042005 -0.02402 -In 10.30295 1.35823 7.44997 -0.02402 0.059954 -0.042005 -In 10.30295 7.44997 1.35823 -0.02402 -0.042005 0.059954 -In 7.44997 1.35823 10.30295 -0.042005 0.059954 -0.02402 -In 7.44997 10.30295 1.35823 -0.042005 -0.02402 0.059954 -In 10.24978 10.24978 4.40501 -0.020226 -0.020226 0.032738 -In 10.24978 4.40501 10.24978 -0.020226 0.032738 -0.020226 -In 4.40501 10.24978 10.24978 0.032738 -0.020226 -0.020226 -In 7.31898 7.31898 4.36761 -0.047192 -0.047192 -0.034071 -In 7.31898 4.36761 7.31898 -0.047192 -0.034071 -0.047192 -In 4.36761 7.31898 7.31898 -0.034071 -0.047192 -0.047192 -In 1.39043 1.39043 10.21513 0.060142 0.060142 -0.0226 -In 1.39043 10.21513 1.39043 0.060142 -0.0226 0.060142 -In 10.21513 1.39043 1.39043 -0.0226 0.060142 0.060142 -In 1.39831 7.34905 4.43859 0.055119 0.010356 -0.035835 -In 1.39831 4.43859 7.34905 0.055119 -0.035835 0.010356 -In 7.34905 1.39831 4.43859 0.010356 0.055119 -0.035835 -In 4.43859 1.39831 7.34905 -0.035835 0.055119 0.010356 -In 7.34905 4.43859 1.39831 0.010356 -0.035835 0.055119 -In 4.43859 7.34905 1.39831 -0.035835 0.010356 0.055119 -In 10.24856 4.39935 4.39935 -0.016883 -0.014582 -0.014582 -In 4.39935 10.24856 4.39935 -0.014582 -0.016883 -0.014582 -In 4.39935 4.39935 10.24856 -0.014582 -0.014582 -0.016883 -In 1.46228 1.46228 4.40821 0.007569 0.007569 0.081313 -In 1.46228 4.40821 1.46228 0.007569 0.081313 0.007569 -In 4.40821 1.46228 1.46228 0.081313 0.007569 0.007569 -In 4.389 4.389 4.389 -0.01226 -0.01226 -0.01226 -P 11.514 11.514 9.053 0.081234 0.081234 -0.048308 -P 11.514 9.053 11.514 0.081234 -0.048308 0.081234 -P 9.053 11.514 11.514 -0.048308 0.081234 0.081234 -P 11.61578 8.78976 5.97609 0.047457 0.025189 -0.092545 -P 11.61578 5.97609 8.78976 0.047457 -0.092545 0.025189 -P 8.78976 11.61578 5.97609 0.025189 0.047457 -0.092545 -P 8.78976 5.97609 11.61578 0.025189 -0.092545 0.047457 -P 5.97609 11.61578 8.78976 -0.092545 0.047457 0.025189 -P 5.97609 8.78976 11.61578 -0.092545 0.025189 0.047457 -P 8.75552 5.87396 5.87396 0.049027 -0.059876 -0.059876 -P 5.87396 8.75552 5.87396 -0.059876 0.049027 -0.059876 -P 5.87396 5.87396 8.75552 -0.059876 -0.059876 0.049027 -P 2.91589 8.78964 8.78964 -0.021295 0.045106 0.045106 -P 8.78964 2.91589 8.78964 0.045106 -0.021295 0.045106 -P 8.78964 8.78964 2.91589 0.045106 0.045106 -0.021295 -P 2.93566 0.00271 0.00271 -0.002638 0.02775 0.02775 -P 0.00271 2.93566 0.00271 0.02775 -0.002638 0.02775 -P 0.00271 0.00271 2.93566 0.02775 0.02775 -0.002638 -P 2.90111 11.68252 5.90532 -0.001722 -0.007624 -0.044563 -P 11.68252 2.90111 5.90532 -0.007624 -0.001722 -0.044563 -P 2.90111 5.90532 11.68252 -0.001722 -0.044563 -0.007624 -P 11.68252 5.90532 2.90111 -0.007624 -0.044563 -0.001722 -P 5.90532 2.90111 11.68252 -0.044563 -0.001722 -0.007624 -P 5.90532 11.68252 2.90111 -0.044563 -0.007624 -0.001722 -P 2.90481 5.85299 5.85299 -0.049105 0.016852 0.016852 -P 5.85299 2.90481 5.85299 0.016852 -0.049105 0.016852 -P 5.85299 5.85299 2.90481 0.016852 0.016852 -0.049105 -P 2.91195 2.91195 8.78373 0.003463 0.003463 -0.00573 -P 2.91195 8.78373 2.91195 0.003463 -0.00573 0.003463 -P 8.78373 2.91195 2.91195 -0.00573 0.003463 0.003463 -P 2.92534 2.92534 2.92534 0.008939 0.008939 0.008939 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.00539201 stress="-25.4652 3.80483 3.80483 3.80483 -25.4652 3.80483 3.80483 3.80483 -25.4652" pbc="T T T" -In 9.97637 7.46111 7.46111 0.051484 -0.047665 -0.047665 -In 7.46111 9.97637 7.46111 -0.047665 0.051484 -0.047665 -In 7.46111 7.46111 9.97637 -0.047665 -0.047665 0.051484 -In 1.36173 10.30158 7.44785 0.037105 -0.012204 -0.039866 -In 1.36173 7.44785 10.30158 0.037105 -0.039866 -0.012204 -In 10.30158 1.36173 7.44785 -0.012204 0.037105 -0.039866 -In 10.30158 7.44785 1.36173 -0.012204 -0.039866 0.037105 -In 7.44785 1.36173 10.30158 -0.039866 0.037105 -0.012204 -In 7.44785 10.30158 1.36173 -0.039866 -0.012204 0.037105 -In 10.2492 10.2492 4.40544 -0.000861 -0.000861 0.017025 -In 10.2492 4.40544 10.2492 -0.000861 0.017025 -0.000861 -In 4.40544 10.2492 10.2492 0.017025 -0.000861 -0.000861 -In 7.31777 7.31777 4.3653 -0.036114 -0.036114 -0.019618 -In 7.31777 4.3653 7.31777 -0.036114 -0.019618 -0.036114 -In 4.3653 7.31777 7.31777 -0.019618 -0.036114 -0.036114 -In 1.39394 1.39394 10.21395 0.045598 0.045598 0.000875 -In 1.39394 10.21395 1.39394 0.045598 0.000875 0.045598 -In 10.21395 1.39394 1.39394 0.000875 0.045598 0.045598 -In 1.4016 7.35007 4.43479 0.026845 -0.006676 -0.018492 -In 1.4016 4.43479 7.35007 0.026845 -0.018492 -0.006676 -In 7.35007 1.4016 4.43479 -0.006676 0.026845 -0.018492 -In 4.43479 1.4016 7.35007 -0.018492 0.026845 -0.006676 -In 7.35007 4.43479 1.4016 -0.006676 -0.018492 0.026845 -In 4.43479 7.35007 1.4016 -0.018492 -0.006676 0.026845 -In 10.24811 4.39755 4.39755 -0.006556 -0.009719 -0.009719 -In 4.39755 10.24811 4.39755 -0.009719 -0.006556 -0.009719 -In 4.39755 4.39755 10.24811 -0.009719 -0.009719 -0.006556 -In 1.46309 1.46309 4.41205 0.001792 0.001792 0.049348 -In 1.46309 4.41205 1.46309 0.001792 0.049348 0.001792 -In 4.41205 1.46309 1.46309 0.049348 0.001792 0.001792 -In 4.38882 4.38882 4.38882 -0.009063 -0.009063 -0.009063 -P 11.51865 11.51865 9.05001 0.0766 0.0766 -0.061661 -P 11.51865 9.05001 11.51865 0.0766 -0.061661 0.0766 -P 9.05001 11.51865 11.51865 -0.061661 0.0766 0.0766 -P 11.61832 8.79106 5.9711 0.04313 0.005851 -0.060734 -P 11.61832 5.9711 8.79106 0.04313 -0.060734 0.005851 -P 8.79106 11.61832 5.9711 0.005851 0.04313 -0.060734 -P 8.79106 5.9711 11.61832 0.005851 -0.060734 0.04313 -P 5.9711 11.61832 8.79106 -0.060734 0.04313 0.005851 -P 5.9711 8.79106 11.61832 -0.060734 0.005851 0.04313 -P 8.75825 5.87067 5.87067 0.011684 -0.041956 -0.041956 -P 5.87067 8.75825 5.87067 -0.041956 0.011684 -0.041956 -P 5.87067 5.87067 8.75825 -0.041956 -0.041956 0.011684 -P 2.91567 8.79161 8.79161 -0.009009 0.020744 0.020744 -P 8.79161 2.91567 8.79161 0.020744 -0.009009 0.020744 -P 8.79161 8.79161 2.91567 0.020744 0.020744 -0.009009 -P 2.93645 0.0035 0.0035 0.0012 0.027887 0.027887 -P 0.0035 2.93645 0.0035 0.027887 0.0012 0.027887 -P 0.0035 0.0035 2.93645 0.027887 0.027887 0.0012 -P 2.90254 11.68189 5.90302 -0.002536 0.000358 -0.024673 -P 11.68189 2.90254 5.90302 0.000358 -0.002536 -0.024673 -P 2.90254 5.90302 11.68189 -0.002536 -0.024673 0.000358 -P 11.68189 5.90302 2.90254 0.000358 -0.024673 -0.002536 -P 5.90302 2.90254 11.68189 -0.024673 -0.002536 0.000358 -P 5.90302 11.68189 2.90254 -0.024673 0.000358 -0.002536 -P 2.90203 5.85275 5.85275 -0.032064 0.010341 0.010341 -P 5.85275 2.90203 5.85275 0.010341 -0.032064 0.010341 -P 5.85275 5.85275 2.90203 0.010341 0.010341 -0.032064 -P 2.91288 2.91288 8.78235 0.000777 0.000777 0.006644 -P 2.91288 8.78235 2.91288 0.000777 0.006644 0.000777 -P 8.78235 2.91288 2.91288 0.006644 0.000777 0.000777 -P 2.92529 2.92529 2.92529 0.008649 0.008649 0.008649 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.01996427 stress="-24.93459 3.71661 3.71661 3.71661 -24.93459 3.71661 3.71661 3.71661 -24.93459" pbc="T T T" -In 9.98078 7.45521 7.45521 0.101263 -0.055536 -0.055536 -In 7.45521 9.98078 7.45521 -0.055536 0.101263 -0.055536 -In 7.45521 7.45521 9.98078 -0.055536 -0.055536 0.101263 -In 1.37 10.29836 7.44283 -0.016384 0.015823 -0.035523 -In 1.37 7.44283 10.29836 -0.016384 -0.035523 0.015823 -In 10.29836 1.37 7.44283 0.015823 -0.016384 -0.035523 -In 10.29836 7.44283 1.37 0.015823 -0.035523 -0.016384 -In 7.44283 1.37 10.29836 -0.035523 -0.016384 0.015823 -In 7.44283 10.29836 1.37 -0.035523 0.015823 -0.016384 -In 10.24783 10.24783 4.40645 0.044776 0.044776 -0.020286 -In 10.24783 4.40645 10.24783 0.044776 -0.020286 0.044776 -In 4.40645 10.24783 10.24783 -0.020286 0.044776 0.044776 -In 7.31491 7.31491 4.35984 -0.010074 -0.010074 0.013643 -In 7.31491 4.35984 7.31491 -0.010074 0.013643 -0.010074 -In 4.35984 7.31491 7.31491 0.013643 -0.010074 -0.010074 -In 1.40227 1.40227 10.21114 0.011335 0.011335 0.056518 -In 1.40227 10.21114 1.40227 0.011335 0.056518 0.011335 -In 10.21114 1.40227 1.40227 0.056518 0.011335 0.011335 -In 1.40939 7.35251 4.42579 -0.041898 -0.048764 0.024169 -In 1.40939 4.42579 7.35251 -0.041898 0.024169 -0.048764 -In 7.35251 1.40939 4.42579 -0.048764 -0.041898 0.024169 -In 4.42579 1.40939 7.35251 0.024169 -0.041898 -0.048764 -In 7.35251 4.42579 1.40939 -0.048764 0.024169 -0.041898 -In 4.42579 7.35251 1.40939 0.024169 -0.048764 -0.041898 -In 10.24706 4.3933 4.3933 0.018458 0.001725 0.001725 -In 4.3933 10.24706 4.3933 0.001725 0.018458 0.001725 -In 4.3933 4.3933 10.24706 0.001725 0.001725 0.018458 -In 1.465 1.465 4.42114 -0.011655 -0.011655 -0.025502 -In 1.465 4.42114 1.465 -0.011655 -0.025502 -0.011655 -In 4.42114 1.465 1.465 -0.025502 -0.011655 -0.011655 -In 4.38839 4.38839 4.38839 -0.001516 -0.001516 -0.001516 -P 11.52966 11.52966 9.04292 0.065684 0.065684 -0.093767 -P 11.52966 9.04292 11.52966 0.065684 -0.093767 0.065684 -P 9.04292 11.52966 11.52966 -0.093767 0.065684 0.065684 -P 11.62432 8.79413 5.95929 0.034399 -0.039585 0.013798 -P 11.62432 5.95929 8.79413 0.034399 0.013798 -0.039585 -P 8.79413 11.62432 5.95929 -0.039585 0.034399 0.013798 -P 8.79413 5.95929 11.62432 -0.039585 0.013798 0.034399 -P 5.95929 11.62432 8.79413 0.013798 0.034399 -0.039585 -P 5.95929 8.79413 11.62432 0.013798 -0.039585 0.034399 -P 8.76474 5.86289 5.86289 -0.076633 0.001092 0.001092 -P 5.86289 8.76474 5.86289 0.001092 -0.076633 0.001092 -P 5.86289 5.86289 8.76474 0.001092 0.001092 -0.076633 -P 2.91516 8.79629 8.79629 0.019248 -0.036816 -0.036816 -P 8.79629 2.91516 8.79629 -0.036816 0.019248 -0.036816 -P 8.79629 8.79629 2.91516 -0.036816 -0.036816 0.019248 -P 2.93833 0.00537 0.00537 0.010266 0.028316 0.028316 -P 0.00537 2.93833 0.00537 0.028316 0.010266 0.028316 -P 0.00537 0.00537 2.93833 0.028316 0.028316 0.010266 -P 2.90594 11.68039 5.89758 -0.004669 0.019548 0.022898 -P 11.68039 2.90594 5.89758 0.019548 -0.004669 0.022898 -P 2.90594 5.89758 11.68039 -0.004669 0.022898 0.019548 -P 11.68039 5.89758 2.90594 0.019548 0.022898 -0.004669 -P 5.89758 2.90594 11.68039 0.022898 -0.004669 0.019548 -P 5.89758 11.68039 2.90594 0.022898 0.019548 -0.004669 -P 2.89546 5.85217 5.85217 0.00758 -0.004935 -0.004935 -P 5.85217 2.89546 5.85217 -0.004935 0.00758 -0.004935 -P 5.85217 5.85217 2.89546 -0.004935 -0.004935 0.00758 -P 2.91509 2.91509 8.77907 -0.005317 -0.005317 0.037835 -P 2.91509 8.77907 2.91509 -0.005317 0.037835 -0.005317 -P 8.77907 2.91509 2.91509 0.037835 -0.005317 -0.005317 -P 2.92515 2.92515 2.92515 0.008079 0.008079 0.008079 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.03342326 stress="-24.44411 3.72127 3.72127 3.72127 -24.44411 3.72127 3.72127 3.72127 -24.44411" pbc="T T T" -In 9.98971 7.44897 7.44897 0.076152 -0.054483 -0.054483 -In 7.44897 9.98971 7.44897 -0.054483 0.076152 -0.054483 -In 7.44897 7.44897 9.98971 -0.054483 -0.054483 0.076152 -In 1.37201 10.29825 7.43836 -0.005259 0.001126 -0.01937 -In 1.37201 7.43836 10.29825 -0.005259 -0.01937 0.001126 -In 10.29825 1.37201 7.43836 0.001126 -0.005259 -0.01937 -In 10.29825 7.43836 1.37201 0.001126 -0.01937 -0.005259 -In 7.43836 1.37201 10.29825 -0.01937 -0.005259 0.001126 -In 7.43836 10.29825 1.37201 -0.01937 0.001126 -0.005259 -In 10.2505 10.2505 4.40539 0.023458 0.023458 -0.012054 -In 10.2505 4.40539 10.2505 0.023458 -0.012054 0.023458 -In 4.40539 10.2505 10.2505 -0.012054 0.023458 0.023458 -In 7.31309 7.31309 4.35871 0.000249 0.000249 0.009731 -In 7.31309 4.35871 7.31309 0.000249 0.009731 0.000249 -In 4.35871 7.31309 7.31309 0.009731 0.000249 0.000249 -In 1.40627 1.40627 10.21411 0.001629 0.001629 0.049431 -In 1.40627 10.21411 1.40627 0.001629 0.049431 0.001629 -In 10.21411 1.40627 1.40627 0.049431 0.001629 0.001629 -In 1.40938 7.34995 4.42407 -0.024126 -0.030644 0.018109 -In 1.40938 4.42407 7.34995 -0.024126 0.018109 -0.030644 -In 7.34995 1.40938 4.42407 -0.030644 -0.024126 0.018109 -In 4.42407 1.40938 7.34995 0.018109 -0.024126 -0.030644 -In 7.34995 4.42407 1.40938 -0.030644 0.018109 -0.024126 -In 4.42407 7.34995 1.40938 0.018109 -0.030644 -0.024126 -In 10.24798 4.3918 4.3918 0.012242 0.011909 0.011909 -In 4.3918 10.24798 4.3918 0.011909 0.012242 0.011909 -In 4.3918 4.3918 10.24798 0.011909 0.011909 0.012242 -In 1.46489 1.46489 4.42281 0.005277 0.005277 -0.029562 -In 1.46489 4.42281 1.46489 0.005277 -0.029562 0.005277 -In 4.42281 1.46489 1.46489 -0.029562 0.005277 0.005277 -In 4.38812 4.38812 4.38812 0.002249 0.002249 0.002249 -P 11.53859 11.53859 9.03349 0.054845 0.054845 -0.073069 -P 11.53859 9.03349 11.53859 0.054845 -0.073069 0.054845 -P 9.03349 11.53859 11.53859 -0.073069 0.054845 0.054845 -P 11.62909 8.79248 5.95574 0.01297 -0.022102 0.012459 -P 11.62909 5.95574 8.79248 0.01297 0.012459 -0.022102 -P 8.79248 11.62909 5.95574 -0.022102 0.01297 0.012459 -P 8.79248 5.95574 11.62909 -0.022102 0.012459 0.01297 -P 5.95574 11.62909 8.79248 0.012459 0.01297 -0.022102 -P 5.95574 8.79248 11.62909 0.012459 -0.022102 0.01297 -P 8.76174 5.85998 5.85998 -0.055035 0.007278 0.007278 -P 5.85998 8.76174 5.85998 0.007278 -0.055035 0.007278 -P 5.85998 5.85998 8.76174 0.007278 0.007278 -0.055035 -P 2.91634 8.79545 8.79545 0.013657 -0.025589 -0.025589 -P 8.79545 2.91634 8.79545 -0.025589 0.013657 -0.025589 -P 8.79545 8.79545 2.91634 -0.025589 -0.025589 0.013657 -P 2.93979 0.00811 0.00811 -0.00253 0.018334 0.018334 -P 0.00811 2.93979 0.00811 0.018334 -0.00253 0.018334 -P 0.00811 0.00811 2.93979 0.018334 0.018334 -0.00253 -P 2.90691 11.68121 5.89712 -0.006887 0.014375 0.009693 -P 11.68121 2.90691 5.89712 0.014375 -0.006887 0.009693 -P 2.90691 5.89712 11.68121 -0.006887 0.009693 0.014375 -P 11.68121 5.89712 2.90691 0.014375 0.009693 -0.006887 -P 5.89712 2.90691 11.68121 0.009693 -0.006887 0.014375 -P 5.89712 11.68121 2.90691 0.009693 0.014375 -0.006887 -P 2.89348 5.8516 5.8516 0.02247 -0.013095 -0.013095 -P 5.8516 2.89348 5.8516 -0.013095 0.02247 -0.013095 -P 5.8516 5.8516 2.89348 -0.013095 -0.013095 0.02247 -P 2.91556 2.91556 8.78052 -0.002873 -0.002873 0.011303 -P 2.91556 8.78052 2.91556 -0.002873 0.011303 -0.002873 -P 8.78052 2.91556 2.91556 0.011303 -0.002873 -0.002873 -P 2.92568 2.92568 2.92568 0.000452 0.000452 0.000452 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04574634 stress="-23.19493 3.72309 3.72309 3.72309 -23.19493 3.72309 3.72309 3.72309 -23.19493" pbc="T T T" -In 10.01113 7.43402 7.43402 0.021049 -0.055707 -0.055707 -In 7.43402 10.01113 7.43402 -0.055707 0.021049 -0.055707 -In 7.43402 7.43402 10.01113 -0.055707 -0.055707 0.021049 -In 1.37682 10.29799 7.42765 0.02135 -0.034886 0.020117 -In 1.37682 7.42765 10.29799 0.02135 0.020117 -0.034886 -In 10.29799 1.37682 7.42765 -0.034886 0.02135 0.020117 -In 10.29799 7.42765 1.37682 -0.034886 0.020117 0.02135 -In 7.42765 1.37682 10.29799 0.020117 0.02135 -0.034886 -In 7.42765 10.29799 1.37682 0.020117 -0.034886 0.02135 -In 10.25691 10.25691 4.40285 -0.027787 -0.027787 0.007418 -In 10.25691 4.40285 10.25691 -0.027787 0.007418 -0.027787 -In 4.40285 10.25691 10.25691 0.007418 -0.027787 -0.027787 -In 7.30873 7.30873 4.35602 0.025163 0.025163 -0.000147 -In 7.30873 4.35602 7.30873 0.025163 -0.000147 0.025163 -In 4.35602 7.30873 7.30873 -0.000147 0.025163 0.025163 -In 1.41588 1.41588 10.22122 -0.02262 -0.02262 0.032541 -In 1.41588 10.22122 1.41588 -0.02262 0.032541 -0.02262 -In 10.22122 1.41588 1.41588 0.032541 -0.02262 -0.02262 -In 1.40936 7.34383 4.41993 0.01958 0.012197 0.00331 -In 1.40936 4.41993 7.34383 0.01958 0.00331 0.012197 -In 7.34383 1.40936 4.41993 0.012197 0.01958 0.00331 -In 4.41993 1.40936 7.34383 0.00331 0.01958 0.012197 -In 7.34383 4.41993 1.40936 0.012197 0.00331 0.01958 -In 4.41993 7.34383 1.40936 0.00331 0.012197 0.01958 -In 10.25018 4.38818 4.38818 -0.001155 0.036332 0.036332 -In 4.38818 10.25018 4.38818 0.036332 -0.001155 0.036332 -In 4.38818 4.38818 10.25018 0.036332 0.036332 -0.001155 -In 1.46465 1.46465 4.4268 0.04656 0.04656 -0.038472 -In 1.46465 4.4268 1.46465 0.04656 -0.038472 0.04656 -In 4.4268 1.46465 1.46465 -0.038472 0.04656 0.04656 -In 4.38747 4.38747 4.38747 0.01111 0.01111 0.01111 -P 11.55998 11.55998 9.0109 0.029906 0.029906 -0.024207 -P 11.55998 9.0109 11.55998 0.029906 -0.024207 0.029906 -P 9.0109 11.55998 11.55998 -0.024207 0.029906 0.029906 -P 11.64051 8.78853 5.94724 -0.039354 0.020756 0.010737 -P 11.64051 5.94724 8.78853 -0.039354 0.010737 0.020756 -P 8.78853 11.64051 5.94724 0.020756 -0.039354 0.010737 -P 8.78853 5.94724 11.64051 0.020756 0.010737 -0.039354 -P 5.94724 11.64051 8.78853 0.010737 -0.039354 0.020756 -P 5.94724 8.78853 11.64051 0.010737 0.020756 -0.039354 -P 8.75457 5.853 5.853 -0.003405 0.023356 0.023356 -P 5.853 8.75457 5.853 0.023356 -0.003405 0.023356 -P 5.853 5.853 8.75457 0.023356 0.023356 -0.003405 -P 2.91917 8.79345 8.79345 9.1e-5 0.001071 0.001071 -P 8.79345 2.91917 8.79345 0.001071 9.1e-5 0.001071 -P 8.79345 8.79345 2.91917 0.001071 0.001071 9.1e-5 -P 2.94328 0.01469 0.01469 -0.034095 -0.006209 -0.006209 -P 0.01469 2.94328 0.01469 -0.006209 -0.034095 -0.006209 -P 0.01469 0.01469 2.94328 -0.006209 -0.006209 -0.034095 -P 2.90923 11.68318 5.89604 -0.012232 0.001323 -0.022592 -P 11.68318 2.90923 5.89604 0.001323 -0.012232 -0.022592 -P 2.90923 5.89604 11.68318 -0.012232 -0.022592 0.001323 -P 11.68318 5.89604 2.90923 0.001323 -0.022592 -0.012232 -P 5.89604 2.90923 11.68318 -0.022592 -0.012232 0.001323 -P 5.89604 11.68318 2.90923 -0.022592 0.001323 -0.012232 -P 2.88874 5.85022 5.85022 0.058277 -0.032412 -0.032412 -P 5.85022 2.88874 5.85022 -0.032412 0.058277 -0.032412 -P 5.85022 5.85022 2.88874 -0.032412 -0.032412 0.058277 -P 2.91668 2.91668 8.784 0.003053 0.003053 -0.053243 -P 2.91668 8.784 2.91668 0.003053 -0.053243 0.003053 -P 8.784 2.91668 2.91668 -0.053243 0.003053 0.003053 -P 2.92694 2.92694 2.92694 -0.017791 -0.017791 -0.017791 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05290393 stress="-22.49279 3.48206 3.48206 3.48206 -22.49279 3.48206 3.48206 3.48206 -22.49279" pbc="T T T" -In 10.02103 7.42276 7.42276 0.00329 -0.023286 -0.023286 -In 7.42276 10.02103 7.42276 -0.023286 0.00329 -0.023286 -In 7.42276 7.42276 10.02103 -0.023286 -0.023286 0.00329 -In 1.38081 10.2942 7.42594 0.010386 -0.014078 0.004975 -In 1.38081 7.42594 10.2942 0.010386 0.004975 -0.014078 -In 10.2942 1.38081 7.42594 -0.014078 0.010386 0.004975 -In 10.2942 7.42594 1.38081 -0.014078 0.004975 0.010386 -In 7.42594 1.38081 10.2942 0.004975 0.010386 -0.014078 -In 7.42594 10.2942 1.38081 0.004975 -0.014078 0.010386 -In 10.25627 10.25627 4.40273 -0.008834 -0.008834 -0.010706 -In 10.25627 4.40273 10.25627 -0.008834 -0.010706 -0.008834 -In 4.40273 10.25627 10.25627 -0.010706 -0.008834 -0.008834 -In 7.30983 7.30983 4.35504 0.005582 0.005582 -0.002659 -In 7.30983 4.35504 7.30983 0.005582 -0.002659 0.005582 -In 4.35504 7.30983 7.30983 -0.002659 0.005582 0.005582 -In 1.41692 1.41692 10.22721 0.004977 0.004977 -0.009317 -In 1.41692 10.22721 1.41692 0.004977 -0.009317 0.004977 -In 10.22721 1.41692 1.41692 -0.009317 0.004977 0.004977 -In 1.41143 7.34293 4.4188 0.009193 0.002584 0.009625 -In 1.41143 4.4188 7.34293 0.009193 0.009625 0.002584 -In 7.34293 1.41143 4.4188 0.002584 0.009193 0.009625 -In 4.4188 1.41143 7.34293 0.009625 0.009193 0.002584 -In 7.34293 4.4188 1.41143 0.002584 0.009625 0.009193 -In 4.4188 7.34293 1.41143 0.009625 0.002584 0.009193 -In 10.25085 4.39073 4.39073 -0.020432 0.010829 0.010829 -In 4.39073 10.25085 4.39073 0.010829 -0.020432 0.010829 -In 4.39073 4.39073 10.25085 0.010829 0.010829 -0.020432 -In 1.46949 1.46949 4.42416 0.0023 0.0023 -0.024976 -In 1.46949 4.42416 1.46949 0.0023 -0.024976 0.0023 -In 4.42416 1.46949 1.46949 -0.024976 0.0023 0.0023 -In 4.38841 4.38841 4.38841 -0.016122 -0.016122 -0.016122 -P 11.57081 11.57081 9.00024 0.004835 0.004835 -0.015006 -P 11.57081 9.00024 11.57081 0.004835 -0.015006 0.004835 -P 9.00024 11.57081 11.57081 -0.015006 0.004835 0.004835 -P 11.64044 8.78931 5.94533 -0.01049 0.006172 -0.000931 -P 11.64044 5.94533 8.78931 -0.01049 -0.000931 0.006172 -P 8.78931 11.64044 5.94533 0.006172 -0.01049 -0.000931 -P 8.78931 5.94533 11.64044 0.006172 -0.000931 -0.01049 -P 5.94533 11.64044 8.78931 -0.000931 -0.01049 0.006172 -P 5.94533 8.78931 11.64044 -0.000931 0.006172 -0.01049 -P 8.75164 5.85297 5.85297 -0.00107 0.003432 0.003432 -P 5.85297 8.75164 5.85297 0.003432 -0.00107 0.003432 -P 5.85297 5.85297 8.75164 0.003432 0.003432 -0.00107 -P 2.9202 8.79284 8.79284 0.004972 0.00243 0.00243 -P 8.79284 2.9202 8.79284 0.00243 0.004972 0.00243 -P 8.79284 8.79284 2.9202 0.00243 0.00243 0.004972 -P 2.94092 0.01639 0.01639 0.019629 -0.011432 -0.011432 -P 0.01639 2.94092 0.01639 -0.011432 0.019629 -0.011432 -P 0.01639 0.01639 2.94092 -0.011432 -0.011432 0.019629 -P 2.90877 11.68403 5.89326 -0.000354 0.000751 -0.010594 -P 11.68403 2.90877 5.89326 0.000751 -0.000354 -0.010594 -P 2.90877 5.89326 11.68403 -0.000354 -0.010594 0.000751 -P 11.68403 5.89326 2.90877 0.000751 -0.010594 -0.000354 -P 5.89326 2.90877 11.68403 -0.010594 -0.000354 0.000751 -P 5.89326 11.68403 2.90877 -0.010594 0.000751 -0.000354 -P 2.8932 5.84629 5.84629 0.018461 0.008311 0.008311 -P 5.84629 2.8932 5.84629 0.008311 0.018461 0.008311 -P 5.84629 5.84629 2.8932 0.008311 0.008311 0.018461 -P 2.9174 2.9174 8.77961 0.005962 0.005962 0.006404 -P 2.9174 8.77961 2.9174 0.005962 0.006404 0.005962 -P 8.77961 2.9174 2.9174 0.006404 0.005962 0.005962 -P 2.92551 2.92551 2.92551 0.022846 0.022846 0.022846 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.05283673 stress="-22.28647 3.40934 3.40934 3.40934 -22.28647 3.40934 3.40934 3.40934 -22.28647" pbc="T T T" -In 10.02388 7.41952 7.41952 -0.000742 -0.014332 -0.014332 -In 7.41952 10.02388 7.41952 -0.014332 -0.000742 -0.014332 -In 7.41952 7.41952 10.02388 -0.014332 -0.014332 -0.000742 -In 1.38195 10.29311 7.42545 0.007088 -0.007846 0.000761 -In 1.38195 7.42545 10.29311 0.007088 0.000761 -0.007846 -In 10.29311 1.38195 7.42545 -0.007846 0.007088 0.000761 -In 10.29311 7.42545 1.38195 -0.007846 0.000761 0.007088 -In 7.42545 1.38195 10.29311 0.000761 0.007088 -0.007846 -In 7.42545 10.29311 1.38195 0.000761 -0.007846 0.007088 -In 10.25608 10.25608 4.40269 -0.003472 -0.003472 -0.016042 -In 10.25608 4.40269 10.25608 -0.003472 -0.016042 -0.003472 -In 4.40269 10.25608 10.25608 -0.016042 -0.003472 -0.003472 -In 7.31014 7.31014 4.35476 -2.9e-5 -2.9e-5 -0.003548 -In 7.31014 4.35476 7.31014 -2.9e-5 -0.003548 -2.9e-5 -In 4.35476 7.31014 7.31014 -0.003548 -2.9e-5 -2.9e-5 -In 1.41723 1.41723 10.22893 0.012623 0.012623 -0.021548 -In 1.41723 10.22893 1.41723 0.012623 -0.021548 0.012623 -In 10.22893 1.41723 1.41723 -0.021548 0.012623 0.012623 -In 1.41203 7.34267 4.41847 0.006227 -0.000324 0.011316 -In 1.41203 4.41847 7.34267 0.006227 0.011316 -0.000324 -In 7.34267 1.41203 4.41847 -0.000324 0.006227 0.011316 -In 4.41847 1.41203 7.34267 0.011316 0.006227 -0.000324 -In 7.34267 4.41847 1.41203 -0.000324 0.011316 0.006227 -In 4.41847 7.34267 1.41203 0.011316 -0.000324 0.006227 -In 10.25104 4.39147 4.39147 -0.025588 0.003416 0.003416 -In 4.39147 10.25104 4.39147 0.003416 -0.025588 0.003416 -In 4.39147 4.39147 10.25104 0.003416 0.003416 -0.025588 -In 1.47089 1.47089 4.4234 -0.010634 -0.010634 -0.020797 -In 1.47089 4.4234 1.47089 -0.010634 -0.020797 -0.010634 -In 4.4234 1.47089 1.47089 -0.020797 -0.010634 -0.010634 -In 4.38869 4.38869 4.38869 -0.024067 -0.024067 -0.024067 -P 11.57393 11.57393 8.99717 -0.002254 -0.002254 -0.012684 -P 11.57393 8.99717 11.57393 -0.002254 -0.012684 -0.002254 -P 8.99717 11.57393 11.57393 -0.012684 -0.002254 -0.002254 -P 11.64042 8.78953 5.94478 -0.002339 0.002151 -0.004112 -P 11.64042 5.94478 8.78953 -0.002339 -0.004112 0.002151 -P 8.78953 11.64042 5.94478 0.002151 -0.002339 -0.004112 -P 8.78953 5.94478 11.64042 0.002151 -0.004112 -0.002339 -P 5.94478 11.64042 8.78953 -0.004112 -0.002339 0.002151 -P 5.94478 8.78953 11.64042 -0.004112 0.002151 -0.002339 -P 8.7508 5.85297 5.85297 -0.000842 -0.002098 -0.002098 -P 5.85297 8.7508 5.85297 -0.002098 -0.000842 -0.002098 -P 5.85297 5.85297 8.7508 -0.002098 -0.002098 -0.000842 -P 2.92049 8.79267 8.79267 0.006441 0.002858 0.002858 -P 8.79267 2.92049 8.79267 0.002858 0.006441 0.002858 -P 8.79267 8.79267 2.92049 0.002858 0.002858 0.006441 -P 2.94024 0.01688 0.01688 0.035275 -0.012962 -0.012962 -P 0.01688 2.94024 0.01688 -0.012962 0.035275 -0.012962 -P 0.01688 0.01688 2.94024 -0.012962 -0.012962 0.035275 -P 2.90864 11.68427 5.89245 0.003071 0.000452 -0.007132 -P 11.68427 2.90864 5.89245 0.000452 0.003071 -0.007132 -P 2.90864 5.89245 11.68427 0.003071 -0.007132 0.000452 -P 11.68427 5.89245 2.90864 0.000452 -0.007132 0.003071 -P 5.89245 2.90864 11.68427 -0.007132 0.003071 0.000452 -P 5.89245 11.68427 2.90864 -0.007132 0.000452 0.003071 -P 2.89449 5.84516 5.84516 0.006758 0.020275 0.020275 -P 5.84516 2.89449 5.84516 0.020275 0.006758 0.020275 -P 5.84516 5.84516 2.89449 0.020275 0.020275 0.006758 -P 2.91761 2.91761 8.77834 0.006852 0.006852 0.023641 -P 2.91761 8.77834 2.91761 0.006852 0.023641 0.006852 -P 8.77834 2.91761 2.91761 0.023641 0.006852 0.006852 -P 2.9251 2.9251 2.9251 0.034638 0.034638 0.034638 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.76679744 stress="-12.24964 -1.6626 -1.6626 -1.6626 -12.24964 -1.6626 -1.6626 -1.6626 -12.24964" pbc="T T T" -In 10.58624 7.04425 7.04425 0.05526 -0.061726 -0.061726 -In 7.04425 10.58624 7.04425 -0.061726 0.05526 -0.061726 -In 7.04425 7.04425 10.58624 -0.061726 -0.061726 0.05526 -In 1.40903 10.3814 7.47445 -0.057622 -0.02348 -0.070092 -In 1.40903 7.47445 10.3814 -0.057622 -0.070092 -0.02348 -In 10.3814 1.40903 7.47445 -0.02348 -0.057622 -0.070092 -In 10.3814 7.47445 1.40903 -0.02348 -0.070092 -0.057622 -In 7.47445 1.40903 10.3814 -0.070092 -0.057622 -0.02348 -In 7.47445 10.3814 1.40903 -0.070092 -0.02348 -0.057622 -In 10.2328 10.2328 4.36246 0.127227 0.127227 -0.106547 -In 10.2328 4.36246 10.2328 0.127227 -0.106547 0.127227 -In 4.36246 10.2328 10.2328 -0.106547 0.127227 0.127227 -In 7.33955 7.33955 4.34559 0.059019 0.059019 0.017312 -In 7.33955 4.34559 7.33955 0.059019 0.017312 0.059019 -In 4.34559 7.33955 7.33955 0.017312 0.059019 0.059019 -In 1.35509 1.35509 10.17672 -0.057241 -0.057241 0.077887 -In 1.35509 10.17672 1.35509 -0.057241 0.077887 -0.057241 -In 10.17672 1.35509 1.35509 0.077887 -0.057241 -0.057241 -In 1.49806 7.33083 4.37243 -0.153088 -0.09743 -0.016325 -In 1.49806 4.37243 7.33083 -0.153088 -0.016325 -0.09743 -In 7.33083 1.49806 4.37243 -0.09743 -0.153088 -0.016325 -In 4.37243 1.49806 7.33083 -0.016325 -0.153088 -0.09743 -In 7.33083 4.37243 1.49806 -0.09743 -0.016325 -0.153088 -In 4.37243 7.33083 1.49806 -0.016325 -0.09743 -0.153088 -In 10.26179 4.3604 4.3604 0.052251 -0.018343 -0.018343 -In 4.3604 10.26179 4.3604 -0.018343 0.052251 -0.018343 -In 4.3604 4.3604 10.26179 -0.018343 -0.018343 0.052251 -In 1.4704 1.4704 4.4148 -0.171422 -0.171422 -0.274686 -In 1.4704 4.4148 1.4704 -0.171422 -0.274686 -0.171422 -In 4.4148 1.4704 1.4704 -0.274686 -0.171422 -0.171422 -In 4.39322 4.39322 4.39322 -0.072352 -0.072352 -0.072352 -P 11.47436 11.47436 9.02137 0.096305 0.096305 -0.043869 -P 11.47436 9.02137 11.47436 0.096305 -0.043869 0.096305 -P 9.02137 11.47436 11.47436 -0.043869 0.096305 0.096305 -P 0.06328 8.86122 5.85423 0.038577 0.012364 0.046823 -P 0.06328 5.85423 8.86122 0.038577 0.046823 0.012364 -P 8.86122 0.06328 5.85423 0.012364 0.038577 0.046823 -P 8.86122 5.85423 0.06328 0.012364 0.046823 0.038577 -P 5.85423 0.06328 8.86122 0.046823 0.038577 0.012364 -P 5.85423 8.86122 0.06328 0.046823 0.012364 0.038577 -P 8.75892 5.84498 5.84498 -0.003682 -0.021873 -0.021873 -P 5.84498 8.75892 5.84498 -0.021873 -0.003682 -0.021873 -P 5.84498 5.84498 8.75892 -0.021873 -0.021873 -0.003682 -P 2.90461 8.791 8.791 -0.054162 -0.027694 -0.027694 -P 8.791 2.90461 8.791 -0.027694 -0.054162 -0.027694 -P 8.791 8.791 2.90461 -0.027694 -0.027694 -0.054162 -P 2.88912 11.70438 11.70438 0.298713 0.081476 0.081476 -P 11.70438 2.88912 11.70438 0.081476 0.298713 0.081476 -P 11.70438 11.70438 2.88912 0.081476 0.081476 0.298713 -P 2.91049 11.70011 5.8791 0.13946 0.010054 0.048886 -P 11.70011 2.91049 5.8791 0.010054 0.13946 0.048886 -P 2.91049 5.8791 11.70011 0.13946 0.048886 0.010054 -P 11.70011 5.8791 2.91049 0.010054 0.048886 0.13946 -P 5.8791 2.91049 11.70011 0.048886 0.13946 0.010054 -P 5.8791 11.70011 2.91049 0.048886 0.010054 0.13946 -P 2.93173 5.86153 5.86153 0.032965 -0.028492 -0.028492 -P 5.86153 2.93173 5.86153 -0.028492 0.032965 -0.028492 -P 5.86153 5.86153 2.93173 -0.028492 -0.028492 0.032965 -P 2.89099 2.89099 8.8043 0.042942 0.042942 0.139617 -P 2.89099 8.8043 2.89099 0.042942 0.139617 0.042942 -P 8.8043 2.89099 2.89099 0.139617 0.042942 0.042942 -P 2.92388 2.92388 2.92388 0.084684 0.084684 0.084684 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84285271 stress="-11.01022 -0.56463 -0.56463 -0.56463 -11.01022 -0.56463 -0.56463 -0.56463 -11.01022" pbc="T T T" -In 10.6024 7.01978 7.01978 0.003056 -0.004522 -0.004522 -In 7.01978 10.6024 7.01978 -0.004522 0.003056 -0.004522 -In 7.01978 7.01978 10.6024 -0.004522 -0.004522 0.003056 -In 1.40812 10.3817 7.44953 -0.003697 -0.00048 -0.006147 -In 1.40812 7.44953 10.3817 -0.003697 -0.006147 -0.00048 -In 10.3817 1.40812 7.44953 -0.00048 -0.003697 -0.006147 -In 10.3817 7.44953 1.40812 -0.00048 -0.006147 -0.003697 -In 7.44953 1.40812 10.3817 -0.006147 -0.003697 -0.00048 -In 7.44953 10.3817 1.40812 -0.006147 -0.00048 -0.003697 -In 10.24325 10.24325 4.34684 -0.001284 -0.001284 -0.005452 -In 10.24325 4.34684 10.24325 -0.001284 -0.005452 -0.001284 -In 4.34684 10.24325 10.24325 -0.005452 -0.001284 -0.001284 -In 7.35403 7.35403 4.34308 0.001115 0.001115 -0.003371 -In 7.35403 4.34308 7.35403 0.001115 -0.003371 0.001115 -In 4.34308 7.35403 7.35403 -0.003371 0.001115 0.001115 -In 1.36253 1.36253 10.19632 -0.001833 -0.001833 0.002947 -In 1.36253 10.19632 1.36253 -0.001833 0.002947 -0.001833 -In 10.19632 1.36253 1.36253 0.002947 -0.001833 -0.001833 -In 1.49102 7.32413 4.36663 0.003419 -0.001776 0.00909 -In 1.49102 4.36663 7.32413 0.003419 0.00909 -0.001776 -In 7.32413 1.49102 4.36663 -0.001776 0.003419 0.00909 -In 4.36663 1.49102 7.32413 0.00909 0.003419 -0.001776 -In 7.32413 4.36663 1.49102 -0.001776 0.00909 0.003419 -In 4.36663 7.32413 1.49102 0.00909 -0.001776 0.003419 -In 10.27065 4.35673 4.35673 -0.000353 0.00617 0.00617 -In 4.35673 10.27065 4.35673 0.00617 -0.000353 0.00617 -In 4.35673 4.35673 10.27065 0.00617 0.00617 -0.000353 -In 1.46096 1.46096 4.38975 0.001266 0.001266 0.000715 -In 1.46096 4.38975 1.46096 0.001266 0.000715 0.001266 -In 4.38975 1.46096 1.46096 0.000715 0.001266 0.001266 -In 4.38818 4.38818 4.38818 0.010642 0.010642 0.010642 -P 11.50608 11.50608 9.00109 -0.005441 -0.005441 -0.007663 -P 11.50608 9.00109 11.50608 -0.005441 -0.007663 -0.005441 -P 9.00109 11.50608 11.50608 -0.007663 -0.005441 -0.005441 -P 0.0635 8.86003 5.8489 -0.001632 -0.001097 -0.002662 -P 0.0635 5.8489 8.86003 -0.001632 -0.002662 -0.001097 -P 8.86003 0.0635 5.8489 -0.001097 -0.001632 -0.002662 -P 8.86003 5.8489 0.0635 -0.001097 -0.002662 -0.001632 -P 5.8489 0.0635 8.86003 -0.002662 -0.001632 -0.001097 -P 5.8489 8.86003 0.0635 -0.002662 -0.001097 -0.001632 -P 8.75981 5.83575 5.83575 0.003093 0.000939 0.000939 -P 5.83575 8.75981 5.83575 0.000939 0.003093 0.000939 -P 5.83575 5.83575 8.75981 0.000939 0.000939 0.003093 -P 2.88611 8.79652 8.79652 0.000669 -0.006307 -0.006307 -P 8.79652 2.88611 8.79652 -0.006307 0.000669 -0.006307 -P 8.79652 8.79652 2.88611 -0.006307 -0.006307 0.000669 -P 2.91133 0.00836 0.00836 -0.003559 -0.001076 -0.001076 -P 0.00836 2.91133 0.00836 -0.001076 -0.003559 -0.001076 -P 0.00836 0.00836 2.91133 -0.001076 -0.001076 -0.003559 -P 2.92025 7.0e-5 5.87225 0.001712 -0.000171 -0.001095 -P 7.0e-5 2.92025 5.87225 -0.000171 0.001712 -0.001095 -P 2.92025 5.87225 7.0e-5 0.001712 -0.001095 -0.000171 -P 7.0e-5 5.87225 2.92025 -0.000171 -0.001095 0.001712 -P 5.87225 2.92025 7.0e-5 -0.001095 0.001712 -0.000171 -P 5.87225 7.0e-5 2.92025 -0.001095 -0.000171 0.001712 -P 2.93662 5.86271 5.86271 0.007567 0.0002 0.0002 -P 5.86271 2.93662 5.86271 0.0002 0.007567 0.0002 -P 5.86271 5.86271 2.93662 0.0002 0.0002 0.007567 -P 2.89476 2.89476 8.81872 0.007846 0.007846 -0.005518 -P 2.89476 8.81872 2.89476 0.007846 -0.005518 0.007846 -P 8.81872 2.89476 2.89476 -0.005518 0.007846 0.007846 -P 2.92733 2.92733 2.92733 0.012147 0.012147 0.012147 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84300491 stress="-10.98116 -0.61451 -0.61451 -0.61451 -10.98116 -0.61451 -0.61451 -0.61451 -10.98116" pbc="T T T" -In 10.60341 7.01902 7.01902 -0.006554 -0.00728 -0.00728 -In 7.01902 10.60341 7.01902 -0.00728 -0.006554 -0.00728 -In 7.01902 7.01902 10.60341 -0.00728 -0.00728 -0.006554 -In 1.40817 10.38167 7.44832 -0.003826 0.001459 -0.00201 -In 1.40817 7.44832 10.38167 -0.003826 -0.00201 0.001459 -In 10.38167 1.40817 7.44832 0.001459 -0.003826 -0.00201 -In 10.38167 7.44832 1.40817 0.001459 -0.00201 -0.003826 -In 7.44832 1.40817 10.38167 -0.00201 -0.003826 0.001459 -In 7.44832 10.38167 1.40817 -0.00201 0.001459 -0.003826 -In 10.24287 10.24287 4.34629 0.00045 0.00045 -0.00548 -In 10.24287 4.34629 10.24287 0.00045 -0.00548 0.00045 -In 4.34629 10.24287 10.24287 -0.00548 0.00045 0.00045 -In 7.35426 7.35426 4.34284 0.000556 0.000556 -0.00439 -In 7.35426 4.34284 7.35426 0.000556 -0.00439 0.000556 -In 4.34284 7.35426 7.35426 -0.00439 0.000556 0.000556 -In 1.3632 1.3632 10.19596 -0.006073 -0.006073 0.000292 -In 1.3632 10.19596 1.3632 -0.006073 0.000292 -0.006073 -In 10.19596 1.3632 1.3632 0.000292 -0.006073 -0.006073 -In 1.49172 7.324 4.36691 0.001163 -0.003405 0.008475 -In 1.49172 4.36691 7.324 0.001163 0.008475 -0.003405 -In 7.324 1.49172 4.36691 -0.003405 0.001163 0.008475 -In 4.36691 1.49172 7.324 0.008475 0.001163 -0.003405 -In 7.324 4.36691 1.49172 -0.003405 0.008475 0.001163 -In 4.36691 7.324 1.49172 0.008475 -0.003405 0.001163 -In 10.27093 4.35696 4.35696 -0.004842 0.003978 0.003978 -In 4.35696 10.27093 4.35696 0.003978 -0.004842 0.003978 -In 4.35696 4.35696 10.27093 0.003978 0.003978 -0.004842 -In 1.46109 1.46109 4.39003 0.003747 0.003747 -0.001958 -In 1.46109 4.39003 1.46109 0.003747 -0.001958 0.003747 -In 4.39003 1.46109 1.46109 -0.001958 0.003747 0.003747 -In 4.3897 4.3897 4.3897 0.001371 0.001371 0.001371 -P 11.50636 11.50636 9.00007 -0.002624 -0.002624 -0.006132 -P 11.50636 9.00007 11.50636 -0.002624 -0.006132 -0.002624 -P 9.00007 11.50636 11.50636 -0.006132 -0.002624 -0.002624 -P 0.06397 8.85954 5.8484 -0.005918 0.002776 -0.005022 -P 0.06397 5.8484 8.85954 -0.005918 -0.005022 0.002776 -P 8.85954 0.06397 5.8484 0.002776 -0.005918 -0.005022 -P 8.85954 5.8484 0.06397 0.002776 -0.005022 -0.005918 -P 5.8484 0.06397 8.85954 -0.005022 -0.005918 0.002776 -P 5.8484 8.85954 0.06397 -0.005022 0.002776 -0.005918 -P 8.75895 5.83506 5.83506 0.013727 0.007749 0.007749 -P 5.83506 8.75895 5.83506 0.007749 0.013727 0.007749 -P 5.83506 5.83506 8.75895 0.007749 0.007749 0.013727 -P 2.88508 8.79618 8.79618 0.003911 -0.004816 -0.004816 -P 8.79618 2.88508 8.79618 -0.004816 0.003911 -0.004816 -P 8.79618 8.79618 2.88508 -0.004816 -0.004816 0.003911 -P 2.91109 0.00858 0.00858 0.000336 -0.002672 -0.002672 -P 0.00858 2.91109 0.00858 -0.002672 0.000336 -0.002672 -P 0.00858 0.00858 2.91109 -0.002672 -0.002672 0.000336 -P 2.92118 0.00026 5.87228 -0.003718 0.001254 -0.001325 -P 0.00026 2.92118 5.87228 0.001254 -0.003718 -0.001325 -P 2.92118 5.87228 0.00026 -0.003718 -0.001325 0.001254 -P 0.00026 5.87228 2.92118 0.001254 -0.001325 -0.003718 -P 5.87228 2.92118 0.00026 -0.001325 -0.003718 0.001254 -P 5.87228 0.00026 2.92118 -0.001325 0.001254 -0.003718 -P 2.93706 5.86265 5.86265 0.005728 0.004594 0.004594 -P 5.86265 2.93706 5.86265 0.004594 0.005728 0.004594 -P 5.86265 5.86265 2.93706 0.004594 0.004594 0.005728 -P 2.89528 2.89528 8.81781 0.007422 0.007422 0.003346 -P 2.89528 8.81781 2.89528 0.007422 0.003346 0.007422 -P 8.81781 2.89528 2.89528 0.003346 0.007422 0.007422 -P 2.92835 2.92835 2.92835 0.010778 0.010778 0.010778 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84325987 stress="-10.95115 -0.5985 -0.5985 -0.5985 -10.95115 -0.5985 -0.5985 -0.5985 -10.95115" pbc="T T T" -In 10.60341 7.01782 7.01782 0.005157 0.002178 0.002178 -In 7.01782 10.60341 7.01782 0.002178 0.005157 0.002178 -In 7.01782 7.01782 10.60341 0.002178 0.002178 0.005157 -In 1.40783 10.38179 7.44736 -6.8e-5 -0.002115 -0.001229 -In 1.40783 7.44736 10.38179 -6.8e-5 -0.001229 -0.002115 -In 10.38179 1.40783 7.44736 -0.002115 -6.8e-5 -0.001229 -In 10.38179 7.44736 1.40783 -0.002115 -0.001229 -6.8e-5 -In 7.44736 1.40783 10.38179 -0.001229 -6.8e-5 -0.002115 -In 7.44736 10.38179 1.40783 -0.001229 -0.002115 -6.8e-5 -In 10.24267 10.24267 4.3454 -0.001914 -0.001914 -0.005869 -In 10.24267 4.3454 10.24267 -0.001914 -0.005869 -0.001914 -In 4.3454 10.24267 10.24267 -0.005869 -0.001914 -0.001914 -In 7.35446 7.35446 4.34226 0.001092 0.001092 0.007541 -In 7.35446 4.34226 7.35446 0.001092 0.007541 0.001092 -In 4.34226 7.35446 7.35446 0.007541 0.001092 0.001092 -In 1.36303 1.36303 10.19577 -0.002548 -0.002548 -0.004691 -In 1.36303 10.19577 1.36303 -0.002548 -0.004691 -0.002548 -In 10.19577 1.36303 1.36303 -0.004691 -0.002548 -0.002548 -In 1.49228 7.32358 4.36792 -0.00017 0.000524 -0.000163 -In 1.49228 4.36792 7.32358 -0.00017 -0.000163 0.000524 -In 7.32358 1.49228 4.36792 0.000524 -0.00017 -0.000163 -In 4.36792 1.49228 7.32358 -0.000163 -0.00017 0.000524 -In 7.32358 4.36792 1.49228 0.000524 -0.000163 -0.00017 -In 4.36792 7.32358 1.49228 -0.000163 0.000524 -0.00017 -In 10.27063 4.35749 4.35749 0.000866 0.00169 0.00169 -In 4.35749 10.27063 4.35749 0.00169 0.000866 0.00169 -In 4.35749 4.35749 10.27063 0.00169 0.00169 0.000866 -In 1.46155 1.46155 4.39002 0.003152 0.003152 -0.004733 -In 1.46155 4.39002 1.46155 0.003152 -0.004733 0.003152 -In 4.39002 1.46155 1.46155 -0.004733 0.003152 0.003152 -In 4.39081 4.39081 4.39081 0.0012 0.0012 0.0012 -P 11.50628 11.50628 8.99881 -0.001444 -0.001444 -0.000189 -P 11.50628 8.99881 11.50628 -0.001444 -0.000189 -0.001444 -P 8.99881 11.50628 11.50628 -0.000189 -0.001444 -0.001444 -P 0.06369 8.8595 5.84759 -0.006864 -0.000711 -0.000647 -P 0.06369 5.84759 8.8595 -0.006864 -0.000647 -0.000711 -P 8.8595 0.06369 5.84759 -0.000711 -0.006864 -0.000647 -P 8.8595 5.84759 0.06369 -0.000711 -0.000647 -0.006864 -P 5.84759 0.06369 8.8595 -0.000647 -0.006864 -0.000711 -P 5.84759 8.8595 0.06369 -0.000647 -0.000711 -0.006864 -P 8.75975 5.83537 5.83537 -0.004645 0.003784 0.003784 -P 5.83537 8.75975 5.83537 0.003784 -0.004645 0.003784 -P 5.83537 5.83537 8.75975 0.003784 0.003784 -0.004645 -P 2.88482 8.7955 8.7955 -0.004499 0.001825 0.001825 -P 8.7955 2.88482 8.7955 0.001825 -0.004499 0.001825 -P 8.7955 8.7955 2.88482 0.001825 0.001825 -0.004499 -P 2.91097 0.00845 0.00845 -0.00017 0.001153 0.001153 -P 0.00845 2.91097 0.00845 0.001153 -0.00017 0.001153 -P 0.00845 0.00845 2.91097 0.001153 0.001153 -0.00017 -P 2.9214 0.00051 5.87216 -0.001228 0.002574 -0.000518 -P 0.00051 2.9214 5.87216 0.002574 -0.001228 -0.000518 -P 2.9214 5.87216 0.00051 -0.001228 -0.000518 0.002574 -P 0.00051 5.87216 2.9214 0.002574 -0.000518 -0.001228 -P 5.87216 2.9214 0.00051 -0.000518 -0.001228 0.002574 -P 5.87216 0.00051 2.9214 -0.000518 0.002574 -0.001228 -P 2.93789 5.86306 5.86306 0.003753 0.003256 0.003256 -P 5.86306 2.93789 5.86306 0.003256 0.003753 0.003256 -P 5.86306 5.86306 2.93789 0.003256 0.003256 0.003753 -P 2.89634 2.89634 8.81756 -0.000434 -0.000434 0.002348 -P 2.89634 8.81756 2.89634 -0.000434 0.002348 -0.000434 -P 8.81756 2.89634 2.89634 0.002348 -0.000434 -0.000434 -P 2.93006 2.93006 2.93006 0.001582 0.001582 0.001582 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84326377 stress="-10.94636 -0.59751 -0.59751 -0.59751 -10.94636 -0.59751 -0.59751 -0.59751 -10.94636" pbc="T T T" -In 10.60341 7.01769 7.01769 0.006383 0.002733 0.002733 -In 7.01769 10.60341 7.01769 0.002733 0.006383 0.002733 -In 7.01769 7.01769 10.60341 0.002733 0.002733 0.006383 -In 1.40779 10.3818 7.44726 0.000182 -0.002429 -0.001485 -In 1.40779 7.44726 10.3818 0.000182 -0.001485 -0.002429 -In 10.3818 1.40779 7.44726 -0.002429 0.000182 -0.001485 -In 10.3818 7.44726 1.40779 -0.002429 -0.001485 0.000182 -In 7.44726 1.40779 10.3818 -0.001485 0.000182 -0.002429 -In 7.44726 10.3818 1.40779 -0.001485 -0.002429 0.000182 -In 10.24264 10.24264 4.34531 -0.002229 -0.002229 -0.006294 -In 10.24264 4.34531 10.24264 -0.002229 -0.006294 -0.002229 -In 4.34531 10.24264 10.24264 -0.006294 -0.002229 -0.002229 -In 7.35448 7.35448 4.3422 0.001305 0.001305 0.008287 -In 7.35448 4.3422 7.35448 0.001305 0.008287 0.001305 -In 4.3422 7.35448 7.35448 0.008287 0.001305 0.001305 -In 1.36301 1.36301 10.19574 -0.002322 -0.002322 -0.005277 -In 1.36301 10.19574 1.36301 -0.002322 -0.005277 -0.002322 -In 10.19574 1.36301 1.36301 -0.005277 -0.002322 -0.002322 -In 1.49234 7.32354 4.36803 -0.000114 0.000807 -0.000682 -In 1.49234 4.36803 7.32354 -0.000114 -0.000682 0.000807 -In 7.32354 1.49234 4.36803 0.000807 -0.000114 -0.000682 -In 4.36803 1.49234 7.32354 -0.000682 -0.000114 0.000807 -In 7.32354 4.36803 1.49234 0.000807 -0.000682 -0.000114 -In 4.36803 7.32354 1.49234 -0.000682 0.000807 -0.000114 -In 10.2706 4.35755 4.35755 0.001216 0.001799 0.001799 -In 4.35755 10.2706 4.35755 0.001799 0.001216 0.001799 -In 4.35755 4.35755 10.2706 0.001799 0.001799 0.001216 -In 1.4616 1.4616 4.39002 0.003348 0.003348 -0.005011 -In 1.4616 4.39002 1.4616 0.003348 -0.005011 0.003348 -In 4.39002 1.4616 1.4616 -0.005011 0.003348 0.003348 -In 4.39092 4.39092 4.39092 0.00177 0.00177 0.00177 -P 11.50627 11.50627 8.99868 -0.001311 -0.001311 0.000397 -P 11.50627 8.99868 11.50627 -0.001311 0.000397 -0.001311 -P 8.99868 11.50627 11.50627 0.000397 -0.001311 -0.001311 -P 0.06366 8.8595 5.84751 -0.006903 -0.001082 -0.00022 -P 0.06366 5.84751 8.8595 -0.006903 -0.00022 -0.001082 -P 8.8595 0.06366 5.84751 -0.001082 -0.006903 -0.00022 -P 8.8595 5.84751 0.06366 -0.001082 -0.00022 -0.006903 -P 5.84751 0.06366 8.8595 -0.00022 -0.006903 -0.001082 -P 5.84751 8.8595 0.06366 -0.00022 -0.001082 -0.006903 -P 8.75983 5.83541 5.83541 -0.006392 0.003381 0.003381 -P 5.83541 8.75983 5.83541 0.003381 -0.006392 0.003381 -P 5.83541 5.83541 8.75983 0.003381 0.003381 -0.006392 -P 2.88479 8.79542 8.79542 -0.005293 0.002479 0.002479 -P 8.79542 2.88479 8.79542 0.002479 -0.005293 0.002479 -P 8.79542 8.79542 2.88479 0.002479 0.002479 -0.005293 -P 2.91096 0.00844 0.00844 -0.000248 0.001503 0.001503 -P 0.00844 2.91096 0.00844 0.001503 -0.000248 0.001503 -P 0.00844 0.00844 2.91096 0.001503 0.001503 -0.000248 -P 2.92142 0.00053 5.87215 -0.000971 0.002711 -0.000451 -P 0.00053 2.92142 5.87215 0.002711 -0.000971 -0.000451 -P 2.92142 5.87215 0.00053 -0.000971 -0.000451 0.002711 -P 0.00053 5.87215 2.92142 0.002711 -0.000451 -0.000971 -P 5.87215 2.92142 0.00053 -0.000451 -0.000971 0.002711 -P 5.87215 0.00053 2.92142 -0.000451 0.002711 -0.000971 -P 2.93798 5.8631 5.8631 0.00356 0.003158 0.003158 -P 5.8631 2.93798 5.8631 0.003158 0.00356 0.003158 -P 5.8631 5.8631 2.93798 0.003158 0.003158 0.00356 -P 2.89645 2.89645 8.81754 -0.001179 -0.001179 0.002223 -P 2.89645 8.81754 2.89645 -0.001179 0.002223 -0.001179 -P 8.81754 2.89645 2.89645 0.002223 -0.001179 -0.001179 -P 2.93023 2.93023 2.93023 0.000622 0.000622 0.000622 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84338981 stress="-10.94282 -0.59399 -0.59399 -0.59399 -10.94282 -0.59399 -0.59399 -0.59399 -10.94282" pbc="T T T" -In 10.60404 7.01753 7.01753 0.000699 0.002542 0.002542 -In 7.01753 10.60404 7.01753 0.002542 0.000699 0.002542 -In 7.01753 7.01753 10.60404 0.002542 0.002542 0.000699 -In 1.40769 10.3816 7.44675 -0.001466 -0.001124 -0.002146 -In 1.40769 7.44675 10.3816 -0.001466 -0.002146 -0.001124 -In 10.3816 1.40769 7.44675 -0.001124 -0.001466 -0.002146 -In 10.3816 7.44675 1.40769 -0.001124 -0.002146 -0.001466 -In 7.44675 1.40769 10.3816 -0.002146 -0.001466 -0.001124 -In 7.44675 10.3816 1.40769 -0.002146 -0.001124 -0.001466 -In 10.24235 10.24235 4.34435 2.0e-6 2.0e-6 -0.004353 -In 10.24235 4.34435 10.24235 2.0e-6 -0.004353 2.0e-6 -In 4.34435 10.24235 10.24235 -0.004353 2.0e-6 2.0e-6 -In 7.35469 7.35469 4.34282 0.004072 0.004072 0.00468 -In 7.35469 4.34282 7.35469 0.004072 0.00468 0.004072 -In 4.34282 7.35469 7.35469 0.00468 0.004072 0.004072 -In 1.36271 1.36271 10.19514 -0.00015 -0.00015 -0.002649 -In 1.36271 10.19514 1.36271 -0.00015 -0.002649 -0.00015 -In 10.19514 1.36271 1.36271 -0.002649 -0.00015 -0.00015 -In 1.49253 7.32347 4.36833 0.000298 0.002251 -0.002096 -In 1.49253 4.36833 7.32347 0.000298 -0.002096 0.002251 -In 7.32347 1.49253 4.36833 0.002251 0.000298 -0.002096 -In 4.36833 1.49253 7.32347 -0.002096 0.000298 0.002251 -In 7.32347 4.36833 1.49253 0.002251 -0.002096 0.000298 -In 4.36833 7.32347 1.49253 -0.002096 0.002251 0.000298 -In 10.27062 4.35793 4.35793 0.001262 0.001468 0.001468 -In 4.35793 10.27062 4.35793 0.001468 0.001262 0.001468 -In 4.35793 4.35793 10.27062 0.001468 0.001468 0.001262 -In 1.4621 1.4621 4.38951 0.000176 0.000176 -0.002916 -In 1.4621 4.38951 1.4621 0.000176 -0.002916 0.000176 -In 4.38951 1.4621 1.4621 -0.002916 0.000176 0.000176 -In 4.3915 4.3915 4.3915 0.002135 0.002135 0.002135 -P 11.50611 11.50611 8.99826 -0.001794 -0.001794 -0.000594 -P 11.50611 8.99826 11.50611 -0.001794 -0.000594 -0.001794 -P 8.99826 11.50611 11.50611 -0.000594 -0.001794 -0.001794 -P 0.06286 8.85938 5.84719 -0.002024 0.00114 -0.001319 -P 0.06286 5.84719 8.85938 -0.002024 -0.001319 0.00114 -P 8.85938 0.06286 5.84719 0.00114 -0.002024 -0.001319 -P 8.85938 5.84719 0.06286 0.00114 -0.001319 -0.002024 -P 5.84719 0.06286 8.85938 -0.001319 -0.002024 0.00114 -P 5.84719 8.85938 0.06286 -0.001319 0.00114 -0.002024 -P 8.75948 5.83586 5.83586 -3.5e-5 0.002177 0.002177 -P 5.83586 8.75948 5.83586 0.002177 -3.5e-5 0.002177 -P 5.83586 5.83586 8.75948 0.002177 0.002177 -3.5e-5 -P 2.88416 8.79542 8.79542 -0.003421 -0.001734 -0.001734 -P 8.79542 2.88416 8.79542 -0.001734 -0.003421 -0.001734 -P 8.79542 8.79542 2.88416 -0.001734 -0.001734 -0.003421 -P 2.91089 0.00855 0.00855 -0.002187 0.001696 0.001696 -P 0.00855 2.91089 0.00855 0.001696 -0.002187 0.001696 -P 0.00855 0.00855 2.91089 0.001696 0.001696 -0.002187 -P 2.92141 0.0009 5.87206 0.000208 0.001499 -0.000404 -P 0.0009 2.92141 5.87206 0.001499 0.000208 -0.000404 -P 2.92141 5.87206 0.0009 0.000208 -0.000404 0.001499 -P 0.0009 5.87206 2.92141 0.001499 -0.000404 0.000208 -P 5.87206 2.92141 0.0009 -0.000404 0.000208 0.001499 -P 5.87206 0.0009 2.92141 -0.000404 0.001499 0.000208 -P 2.93864 5.86357 5.86357 -8.4e-5 0.001902 0.001902 -P 5.86357 2.93864 5.86357 0.001902 -8.4e-5 0.001902 -P 5.86357 5.86357 2.93864 0.001902 0.001902 -8.4e-5 -P 2.89672 2.89672 8.81767 -0.002164 -0.002164 0.001455 -P 2.89672 8.81767 2.89672 -0.002164 0.001455 -0.002164 -P 8.81767 2.89672 2.89672 0.001455 -0.002164 -0.002164 -P 2.93092 2.93092 2.93092 -1.0e-5 -1.0e-5 -1.0e-5 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84342064 stress="-10.93706 -0.59146 -0.59146 -0.59146 -10.93706 -0.59146 -0.59146 -0.59146 -10.93706" pbc="T T T" -In 10.60457 7.01739 7.01739 -0.003992 0.002243 0.002243 -In 7.01739 10.60457 7.01739 0.002243 -0.003992 0.002243 -In 7.01739 7.01739 10.60457 0.002243 0.002243 -0.003992 -In 1.4076 10.38144 7.44634 -0.002866 1.3e-5 -0.002774 -In 1.4076 7.44634 10.38144 -0.002866 -0.002774 1.3e-5 -In 10.38144 1.4076 7.44634 1.3e-5 -0.002866 -0.002774 -In 10.38144 7.44634 1.4076 1.3e-5 -0.002774 -0.002866 -In 7.44634 1.4076 10.38144 -0.002774 -0.002866 1.3e-5 -In 7.44634 10.38144 1.4076 -0.002774 1.3e-5 -0.002866 -In 10.2421 10.2421 4.34357 0.00187 0.00187 -0.00279 -In 10.2421 4.34357 10.2421 0.00187 -0.00279 0.00187 -In 4.34357 10.2421 10.2421 -0.00279 0.00187 0.00187 -In 7.35486 7.35486 4.34333 0.006383 0.006383 0.001496 -In 7.35486 4.34333 7.35486 0.006383 0.001496 0.006383 -In 4.34333 7.35486 7.35486 0.001496 0.006383 0.006383 -In 1.36247 1.36247 10.19465 0.001645 0.001645 -0.000419 -In 1.36247 10.19465 1.36247 0.001645 -0.000419 0.001645 -In 10.19465 1.36247 1.36247 -0.000419 0.001645 0.001645 -In 1.49269 7.32341 4.36858 0.00069 0.003428 -0.003174 -In 1.49269 4.36858 7.32341 0.00069 -0.003174 0.003428 -In 7.32341 1.49269 4.36858 0.003428 0.00069 -0.003174 -In 4.36858 1.49269 7.32341 -0.003174 0.00069 0.003428 -In 7.32341 4.36858 1.49269 0.003428 -0.003174 0.00069 -In 4.36858 7.32341 1.49269 -0.003174 0.003428 0.00069 -In 10.27063 4.35824 4.35824 0.00124 0.001217 0.001217 -In 4.35824 10.27063 4.35824 0.001217 0.00124 0.001217 -In 4.35824 4.35824 10.27063 0.001217 0.001217 0.00124 -In 1.46251 1.46251 4.38909 -0.002426 -0.002426 -0.001117 -In 1.46251 4.38909 1.46251 -0.002426 -0.001117 -0.002426 -In 4.38909 1.46251 1.46251 -0.001117 -0.002426 -0.002426 -In 4.39198 4.39198 4.39198 0.002489 0.002489 0.002489 -P 11.50598 11.50598 8.99792 -0.002179 -0.002179 -0.001397 -P 11.50598 8.99792 11.50598 -0.002179 -0.001397 -0.002179 -P 8.99792 11.50598 11.50598 -0.001397 -0.002179 -0.002179 -P 0.06221 8.85928 5.84693 0.002056 0.002911 -0.002198 -P 0.06221 5.84693 8.85928 0.002056 -0.002198 0.002911 -P 8.85928 0.06221 5.84693 0.002911 0.002056 -0.002198 -P 8.85928 5.84693 0.06221 0.002911 -0.002198 0.002056 -P 5.84693 0.06221 8.85928 -0.002198 0.002056 0.002911 -P 5.84693 8.85928 0.06221 -0.002198 0.002911 0.002056 -P 8.7592 5.83624 5.83624 0.005267 0.001185 0.001185 -P 5.83624 8.7592 5.83624 0.001185 0.005267 0.001185 -P 5.83624 5.83624 8.7592 0.001185 0.001185 0.005267 -P 2.88364 8.79542 8.79542 -0.00179 -0.005198 -0.005198 -P 8.79542 2.88364 8.79542 -0.005198 -0.00179 -0.005198 -P 8.79542 8.79542 2.88364 -0.005198 -0.005198 -0.00179 -P 2.91084 0.00863 0.00863 -0.003808 0.001804 0.001804 -P 0.00863 2.91084 0.00863 0.001804 -0.003808 0.001804 -P 0.00863 0.00863 2.91084 0.001804 0.001804 -0.003808 -P 2.9214 0.00119 5.87199 0.001205 0.000488 -0.000382 -P 0.00119 2.9214 5.87199 0.000488 0.001205 -0.000382 -P 2.9214 5.87199 0.00119 0.001205 -0.000382 0.000488 -P 0.00119 5.87199 2.9214 0.000488 -0.000382 0.001205 -P 5.87199 2.9214 0.00119 -0.000382 0.001205 0.000488 -P 5.87199 0.00119 2.9214 -0.000382 0.000488 0.001205 -P 2.93919 5.86396 5.86396 -0.00309 0.000865 0.000865 -P 5.86396 2.93919 5.86396 0.000865 -0.00309 0.000865 -P 5.86396 5.86396 2.93919 0.000865 0.000865 -0.00309 -P 2.89694 2.89694 8.81778 -0.002951 -0.002951 0.000787 -P 2.89694 8.81778 2.89694 -0.002951 0.000787 -0.002951 -P 8.81778 2.89694 2.89694 0.000787 -0.002951 -0.002951 -P 2.93149 2.93149 2.93149 -0.000587 -0.000587 -0.000587 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84351252 stress="-10.94469 -0.60808 -0.60808 -0.60808 -10.94469 -0.60808 -0.60808 -0.60808 -10.94469" pbc="T T T" -In 10.60469 7.01749 7.01749 -0.000397 0.004123 0.004123 -In 7.01749 10.60469 7.01749 0.004123 -0.000397 0.004123 -In 7.01749 7.01749 10.60469 0.004123 0.004123 -0.000397 -In 1.4072 10.38127 7.4456 -0.001396 0.001382 -0.002709 -In 1.4072 7.4456 10.38127 -0.001396 -0.002709 0.001382 -In 10.38127 1.4072 7.4456 0.001382 -0.001396 -0.002709 -In 10.38127 7.4456 1.4072 0.001382 -0.002709 -0.001396 -In 7.4456 1.4072 10.38127 -0.002709 -0.001396 0.001382 -In 7.4456 10.38127 1.4072 -0.002709 0.001382 -0.001396 -In 10.24205 10.24205 4.34244 0.000951 0.000951 -0.003947 -In 10.24205 4.34244 10.24205 0.000951 -0.003947 0.000951 -In 4.34244 10.24205 10.24205 -0.003947 0.000951 0.000951 -In 7.35573 7.35573 4.34402 0.000484 0.000484 -0.000203 -In 7.35573 4.34402 7.35573 0.000484 -0.000203 0.000484 -In 4.34402 7.35573 7.35573 -0.000203 0.000484 0.000484 -In 1.3624 1.3624 10.19408 -0.001118 -0.001118 0.00112 -In 1.3624 10.19408 1.3624 -0.001118 0.00112 -0.001118 -In 10.19408 1.3624 1.3624 0.00112 -0.001118 -0.001118 -In 1.49293 7.32372 4.36849 0.000128 0.001389 -0.001173 -In 1.49293 4.36849 7.32372 0.000128 -0.001173 0.001389 -In 7.32372 1.49293 4.36849 0.001389 0.000128 -0.001173 -In 4.36849 1.49293 7.32372 -0.001173 0.000128 0.001389 -In 7.32372 4.36849 1.49293 0.001389 -0.001173 0.000128 -In 4.36849 7.32372 1.49293 -0.001173 0.001389 0.000128 -In 10.27077 4.35869 4.35869 0.000645 -0.001238 -0.001238 -In 4.35869 10.27077 4.35869 -0.001238 0.000645 -0.001238 -In 4.35869 4.35869 10.27077 -0.001238 -0.001238 0.000645 -In 1.46268 1.46268 4.38854 -0.002018 -0.002018 0.001326 -In 1.46268 4.38854 1.46268 -0.002018 0.001326 -0.002018 -In 4.38854 1.46268 1.46268 0.001326 -0.002018 -0.002018 -In 4.39275 4.39275 4.39275 0.001177 0.001177 0.001177 -P 11.50561 11.50561 8.9974 -0.000105 -0.000105 0.000292 -P 11.50561 8.9974 11.50561 -0.000105 0.000292 -0.000105 -P 8.9974 11.50561 11.50561 0.000292 -0.000105 -0.000105 -P 0.06175 8.85949 5.84641 0.002515 0.000431 -0.002454 -P 0.06175 5.84641 8.85949 0.002515 -0.002454 0.000431 -P 8.85949 0.06175 5.84641 0.000431 0.002515 -0.002454 -P 8.85949 5.84641 0.06175 0.000431 -0.002454 0.002515 -P 5.84641 0.06175 8.85949 -0.002454 0.002515 0.000431 -P 5.84641 8.85949 0.06175 -0.002454 0.000431 0.002515 -P 8.75947 5.83676 5.83676 0.003818 -0.000867 -0.000867 -P 5.83676 8.75947 5.83676 -0.000867 0.003818 -0.000867 -P 5.83676 5.83676 8.75947 -0.000867 -0.000867 0.003818 -P 2.88291 8.79485 8.79485 -0.003013 0.000457 0.000457 -P 8.79485 2.88291 8.79485 0.000457 -0.003013 0.000457 -P 8.79485 8.79485 2.88291 0.000457 0.000457 -0.003013 -P 2.91036 0.00892 0.00892 -0.004176 -0.00044 -0.00044 -P 0.00892 2.91036 0.00892 -0.00044 -0.004176 -0.00044 -P 0.00892 0.00892 2.91036 -0.00044 -0.00044 -0.004176 -P 2.92151 0.00156 5.87187 8.2e-5 -0.000662 0.000477 -P 0.00156 2.92151 5.87187 -0.000662 8.2e-5 0.000477 -P 2.92151 5.87187 0.00156 8.2e-5 0.000477 -0.000662 -P 0.00156 5.87187 2.92151 -0.000662 0.000477 8.2e-5 -P 5.87187 2.92151 0.00156 0.000477 8.2e-5 -0.000662 -P 5.87187 0.00156 2.92151 0.000477 -0.000662 8.2e-5 -P 2.93943 5.86445 5.86445 -0.00193 0.002421 0.002421 -P 5.86445 2.93943 5.86445 0.002421 -0.00193 0.002421 -P 5.86445 5.86445 2.93943 0.002421 0.002421 -0.00193 -P 2.89685 2.89685 8.81798 0.000623 0.000623 0.002828 -P 2.89685 8.81798 2.89685 0.000623 0.002828 0.000623 -P 8.81798 2.89685 2.89685 0.002828 0.000623 0.000623 -P 2.93202 2.93202 2.93202 -0.000102 -0.000102 -0.000102 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84353063 stress="-10.94821 -0.61593 -0.61593 -0.61593 -10.94821 -0.61593 -0.61593 -0.61593 -10.94821" pbc="T T T" -In 10.60474 7.01754 7.01754 0.001442 0.005034 0.005034 -In 7.01754 10.60474 7.01754 0.005034 0.001442 0.005034 -In 7.01754 7.01754 10.60474 0.005034 0.005034 0.001442 -In 1.40699 10.38118 7.44523 -0.000563 0.00211 -0.002552 -In 1.40699 7.44523 10.38118 -0.000563 -0.002552 0.00211 -In 10.38118 1.40699 7.44523 0.00211 -0.000563 -0.002552 -In 10.38118 7.44523 1.40699 0.00211 -0.002552 -0.000563 -In 7.44523 1.40699 10.38118 -0.002552 -0.000563 0.00211 -In 7.44523 10.38118 1.40699 -0.002552 0.00211 -0.000563 -In 10.24202 10.24202 4.34187 0.000491 0.000491 -0.004346 -In 10.24202 4.34187 10.24202 0.000491 -0.004346 0.000491 -In 4.34187 10.24202 10.24202 -0.004346 0.000491 0.000491 -In 7.35617 7.35617 4.34437 -0.002642 -0.002642 -0.001164 -In 7.35617 4.34437 7.35617 -0.002642 -0.001164 -0.002642 -In 4.34437 7.35617 7.35617 -0.001164 -0.002642 -0.002642 -In 1.36236 1.36236 10.1938 -0.002512 -0.002512 0.002003 -In 1.36236 10.1938 1.36236 -0.002512 0.002003 -0.002512 -In 10.1938 1.36236 1.36236 0.002003 -0.002512 -0.002512 -In 1.49305 7.32388 4.36845 -0.000201 0.00025 -0.000106 -In 1.49305 4.36845 7.32388 -0.000201 -0.000106 0.00025 -In 7.32388 1.49305 4.36845 0.00025 -0.000201 -0.000106 -In 4.36845 1.49305 7.32388 -0.000106 -0.000201 0.00025 -In 7.32388 4.36845 1.49305 0.00025 -0.000106 -0.000201 -In 4.36845 7.32388 1.49305 -0.000106 0.00025 -0.000201 -In 10.27084 4.35892 4.35892 0.000328 -0.002559 -0.002559 -In 4.35892 10.27084 4.35892 -0.002559 0.000328 -0.002559 -In 4.35892 4.35892 10.27084 -0.002559 -0.002559 0.000328 -In 1.46276 1.46276 4.38826 -0.00182 -0.00182 0.002656 -In 1.46276 4.38826 1.46276 -0.00182 0.002656 -0.00182 -In 4.38826 1.46276 1.46276 0.002656 -0.00182 -0.00182 -In 4.39314 4.39314 4.39314 0.000404 0.000404 0.000404 -P 11.50542 11.50542 8.99715 0.000943 0.000943 0.001134 -P 11.50542 8.99715 11.50542 0.000943 0.001134 0.000943 -P 8.99715 11.50542 11.50542 0.001134 0.000943 0.000943 -P 0.06152 8.85959 5.84616 0.002768 -0.000791 -0.002569 -P 0.06152 5.84616 8.85959 0.002768 -0.002569 -0.000791 -P 8.85959 0.06152 5.84616 -0.000791 0.002768 -0.002569 -P 8.85959 5.84616 0.06152 -0.000791 -0.002569 0.002768 -P 5.84616 0.06152 8.85959 -0.002569 0.002768 -0.000791 -P 5.84616 8.85959 0.06152 -0.002569 -0.000791 0.002768 -P 8.75961 5.83702 5.83702 0.003098 -0.001881 -0.001881 -P 5.83702 8.75961 5.83702 -0.001881 0.003098 -0.001881 -P 5.83702 5.83702 8.75961 -0.001881 -0.001881 0.003098 -P 2.88254 8.79456 8.79456 -0.003582 0.003303 0.003303 -P 8.79456 2.88254 8.79456 0.003303 -0.003582 0.003303 -P 8.79456 8.79456 2.88254 0.003303 0.003303 -0.003582 -P 2.91012 0.00907 0.00907 -0.004338 -0.001577 -0.001577 -P 0.00907 2.91012 0.00907 -0.001577 -0.004338 -0.001577 -P 0.00907 0.00907 2.91012 -0.001577 -0.001577 -0.004338 -P 2.92157 0.00174 5.87181 -0.000494 -0.00126 0.000921 -P 0.00174 2.92157 5.87181 -0.00126 -0.000494 0.000921 -P 2.92157 5.87181 0.00174 -0.000494 0.000921 -0.00126 -P 0.00174 5.87181 2.92157 -0.00126 0.000921 -0.000494 -P 5.87181 2.92157 0.00174 0.000921 -0.000494 -0.00126 -P 5.87181 0.00174 2.92157 0.000921 -0.00126 -0.000494 -P 2.93954 5.8647 5.8647 -0.001344 0.003179 0.003179 -P 5.8647 2.93954 5.8647 0.003179 -0.001344 0.003179 -P 5.8647 5.8647 2.93954 0.003179 0.003179 -0.001344 -P 2.89681 2.89681 8.81808 0.002412 0.002412 0.003837 -P 2.89681 8.81808 2.89681 0.002412 0.003837 0.002412 -P 8.81808 2.89681 2.89681 0.003837 0.002412 0.002412 -P 2.93229 2.93229 2.93229 0.000106 0.000106 0.000106 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84360041 stress="-10.95597 -0.60838 -0.60838 -0.60838 -10.95597 -0.60838 -0.60838 -0.60838 -10.95597" pbc="T T T" -In 10.60501 7.01823 7.01823 0.001485 0.003138 0.003138 -In 7.01823 10.60501 7.01823 0.003138 0.001485 0.003138 -In 7.01823 7.01823 10.60501 0.003138 0.003138 0.001485 -In 1.4066 10.3813 7.44434 -0.000181 0.001143 0.000788 -In 1.4066 7.44434 10.3813 -0.000181 0.000788 0.001143 -In 10.3813 1.4066 7.44434 0.001143 -0.000181 0.000788 -In 10.3813 7.44434 1.4066 0.001143 0.000788 -0.000181 -In 7.44434 1.4066 10.3813 0.000788 -0.000181 0.001143 -In 7.44434 10.3813 1.4066 0.000788 0.001143 -0.000181 -In 10.24204 10.24204 4.34045 -0.000443 -0.000443 -0.001097 -In 10.24204 4.34045 10.24204 -0.000443 -0.001097 -0.000443 -In 4.34045 10.24204 10.24204 -0.001097 -0.000443 -0.000443 -In 7.35655 7.35655 4.34479 -0.000592 -0.000592 -0.001898 -In 7.35655 4.34479 7.35655 -0.000592 -0.001898 -0.000592 -In 4.34479 7.35655 7.35655 -0.001898 -0.000592 -0.000592 -In 1.362 1.362 10.19359 -0.0013 -0.0013 7.6e-5 -In 1.362 10.19359 1.362 -0.0013 7.6e-5 -0.0013 -In 10.19359 1.362 1.362 7.6e-5 -0.0013 -0.0013 -In 1.49323 7.32416 4.36837 0.00104 -0.001653 -0.000343 -In 1.49323 4.36837 7.32416 0.00104 -0.000343 -0.001653 -In 7.32416 1.49323 4.36837 -0.001653 0.00104 -0.000343 -In 4.36837 1.49323 7.32416 -0.000343 0.00104 -0.001653 -In 7.32416 4.36837 1.49323 -0.001653 -0.000343 0.00104 -In 4.36837 7.32416 1.49323 -0.000343 -0.001653 0.00104 -In 10.271 4.35899 4.35899 0.002221 -0.000894 -0.000894 -In 4.35899 10.271 4.35899 -0.000894 0.002221 -0.000894 -In 4.35899 4.35899 10.271 -0.000894 -0.000894 0.002221 -In 1.46268 1.46268 4.38813 -0.000748 -0.000748 0.000849 -In 1.46268 4.38813 1.46268 -0.000748 0.000849 -0.000748 -In 4.38813 1.46268 1.46268 0.000849 -0.000748 -0.000748 -In 4.39381 4.39381 4.39381 0.000136 0.000136 0.000136 -P 11.50523 11.50523 8.99687 0.000678 0.000678 -0.001276 -P 11.50523 8.99687 11.50523 0.000678 -0.001276 0.000678 -P 8.99687 11.50523 11.50523 -0.001276 0.000678 0.000678 -P 0.06148 8.85967 5.84543 4.9e-5 0.000943 -0.001911 -P 0.06148 5.84543 8.85967 4.9e-5 -0.001911 0.000943 -P 8.85967 0.06148 5.84543 0.000943 4.9e-5 -0.001911 -P 8.85967 5.84543 0.06148 0.000943 -0.001911 4.9e-5 -P 5.84543 0.06148 8.85967 -0.001911 4.9e-5 0.000943 -P 5.84543 8.85967 0.06148 -0.001911 0.000943 4.9e-5 -P 8.7602 5.83721 5.83721 0.001885 -0.000764 -0.000764 -P 5.83721 8.7602 5.83721 -0.000764 0.001885 -0.000764 -P 5.83721 5.83721 8.7602 -0.000764 -0.000764 0.001885 -P 2.88152 8.7945 8.7945 -0.001719 0.001771 0.001771 -P 8.7945 2.88152 8.7945 0.001771 -0.001719 0.001771 -P 8.7945 8.7945 2.88152 0.001771 0.001771 -0.001719 -P 2.90922 0.00911 0.00911 9.6e-5 -1.8e-5 -1.8e-5 -P 0.00911 2.90922 0.00911 -1.8e-5 9.6e-5 -1.8e-5 -P 0.00911 0.00911 2.90922 -1.8e-5 -1.8e-5 9.6e-5 -P 2.92161 0.00188 5.87183 2.7e-5 8.4e-5 0.000215 -P 0.00188 2.92161 5.87183 8.4e-5 2.7e-5 0.000215 -P 2.92161 5.87183 0.00188 2.7e-5 0.000215 8.4e-5 -P 0.00188 5.87183 2.92161 8.4e-5 0.000215 2.7e-5 -P 5.87183 2.92161 0.00188 0.000215 2.7e-5 8.4e-5 -P 5.87183 0.00188 2.92161 0.000215 8.4e-5 2.7e-5 -P 2.93957 5.86548 5.86548 -0.000551 -0.001086 -0.001086 -P 5.86548 2.93957 5.86548 -0.001086 -0.000551 -0.001086 -P 5.86548 5.86548 2.93957 -0.001086 -0.001086 -0.000551 -P 2.89702 2.89702 8.8187 -0.000336 -0.000336 0.001091 -P 2.89702 8.8187 2.89702 -0.000336 0.001091 -0.000336 -P 8.8187 2.89702 2.89702 0.001091 -0.000336 -0.000336 -P 2.93272 2.93272 2.93272 -0.00051 -0.00051 -0.00051 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84360567 stress="-10.95775 -0.60628 -0.60628 -0.60628 -10.95775 -0.60628 -0.60628 -0.60628 -10.95775" pbc="T T T" -In 10.60509 7.01844 7.01844 0.001633 0.002922 0.002922 -In 7.01844 10.60509 7.01844 0.002922 0.001633 0.002922 -In 7.01844 7.01844 10.60509 0.002922 0.002922 0.001633 -In 1.40648 10.38133 7.44406 -0.000371 0.00094 0.001189 -In 1.40648 7.44406 10.38133 -0.000371 0.001189 0.00094 -In 10.38133 1.40648 7.44406 0.00094 -0.000371 0.001189 -In 10.38133 7.44406 1.40648 0.00094 0.001189 -0.000371 -In 7.44406 1.40648 10.38133 0.001189 -0.000371 0.00094 -In 7.44406 10.38133 1.40648 0.001189 0.00094 -0.000371 -In 10.24205 10.24205 4.34001 -0.000721 -0.000721 -0.000901 -In 10.24205 4.34001 10.24205 -0.000721 -0.000901 -0.000721 -In 4.34001 10.24205 10.24205 -0.000901 -0.000721 -0.000721 -In 7.35667 7.35667 4.34492 0.000407 0.000407 -0.001714 -In 7.35667 4.34492 7.35667 0.000407 -0.001714 0.000407 -In 4.34492 7.35667 7.35667 -0.001714 0.000407 0.000407 -In 1.36189 1.36189 10.19352 -0.001258 -0.001258 -0.000719 -In 1.36189 10.19352 1.36189 -0.001258 -0.000719 -0.001258 -In 10.19352 1.36189 1.36189 -0.000719 -0.001258 -0.001258 -In 1.49328 7.32424 4.36834 0.001629 -0.001897 -0.000531 -In 1.49328 4.36834 7.32424 0.001629 -0.000531 -0.001897 -In 7.32424 1.49328 4.36834 -0.001897 0.001629 -0.000531 -In 4.36834 1.49328 7.32424 -0.000531 0.001629 -0.001897 -In 7.32424 4.36834 1.49328 -0.001897 -0.000531 0.001629 -In 4.36834 7.32424 1.49328 -0.000531 -0.001897 0.001629 -In 10.27105 4.359 4.359 0.002951 -0.000331 -0.000331 -In 4.359 10.27105 4.359 -0.000331 0.002951 -0.000331 -In 4.359 4.359 10.27105 -0.000331 -0.000331 0.002951 -In 1.46266 1.46266 4.38809 -0.000538 -0.000538 0.000158 -In 1.46266 4.38809 1.46266 -0.000538 0.000158 -0.000538 -In 4.38809 1.46266 1.46266 0.000158 -0.000538 -0.000538 -In 4.39402 4.39402 4.39402 0.000587 0.000587 0.000587 -P 11.50517 11.50517 8.99678 0.000595 0.000595 -0.002031 -P 11.50517 8.99678 11.50517 0.000595 -0.002031 0.000595 -P 8.99678 11.50517 11.50517 -0.002031 0.000595 0.000595 -P 0.06147 8.85969 5.84521 -0.000736 0.001478 -0.0017 -P 0.06147 5.84521 8.85969 -0.000736 -0.0017 0.001478 -P 8.85969 0.06147 5.84521 0.001478 -0.000736 -0.0017 -P 8.85969 5.84521 0.06147 0.001478 -0.0017 -0.000736 -P 5.84521 0.06147 8.85969 -0.0017 -0.000736 0.001478 -P 5.84521 8.85969 0.06147 -0.0017 0.001478 -0.000736 -P 8.76038 5.83727 5.83727 0.001494 -0.000411 -0.000411 -P 5.83727 8.76038 5.83727 -0.000411 0.001494 -0.000411 -P 5.83727 5.83727 8.76038 -0.000411 -0.000411 0.001494 -P 2.8812 8.79448 8.79448 -0.001127 0.00132 0.00132 -P 8.79448 2.8812 8.79448 0.00132 -0.001127 0.00132 -P 8.79448 8.79448 2.8812 0.00132 0.00132 -0.001127 -P 2.90895 0.00912 0.00912 0.001421 0.000421 0.000421 -P 0.00912 2.90895 0.00912 0.000421 0.001421 0.000421 -P 0.00912 0.00912 2.90895 0.000421 0.000421 0.001421 -P 2.92162 0.00193 5.87183 0.000155 0.000481 -5.0e-6 -P 0.00193 2.92162 5.87183 0.000481 0.000155 -5.0e-6 -P 2.92162 5.87183 0.00193 0.000155 -5.0e-6 0.000481 -P 0.00193 5.87183 2.92162 0.000481 -5.0e-6 0.000155 -P 5.87183 2.92162 0.00193 -5.0e-6 0.000155 0.000481 -P 5.87183 0.00193 2.92162 -5.0e-6 0.000481 0.000155 -P 2.93958 5.86572 5.86572 -0.000283 -0.002379 -0.002379 -P 5.86572 2.93958 5.86572 -0.002379 -0.000283 -0.002379 -P 5.86572 5.86572 2.93958 -0.002379 -0.002379 -0.000283 -P 2.89709 2.89709 8.81888 -0.00116 -0.00116 0.000241 -P 2.89709 8.81888 2.89709 -0.00116 0.000241 -0.00116 -P 8.81888 2.89709 2.89709 0.000241 -0.00116 -0.00116 -P 2.93286 2.93286 2.93286 -0.000709 -0.000709 -0.000709 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.81678454 stress="-12.19378 -0.83279 -0.83279 -0.83279 -12.19378 -0.83279 -0.83279 -0.83279 -12.19378" pbc="T T T" -In 10.58891 7.04127 7.04127 0.030677 -0.053245 -0.053245 -In 7.04127 10.58891 7.04127 -0.053245 0.030677 -0.053245 -In 7.04127 7.04127 10.58891 -0.053245 -0.053245 0.030677 -In 1.40625 10.38027 7.47107 -0.006433 -0.015418 -0.063805 -In 1.40625 7.47107 10.38027 -0.006433 -0.063805 -0.015418 -In 10.38027 1.40625 7.47107 -0.015418 -0.006433 -0.063805 -In 10.38027 7.47107 1.40625 -0.015418 -0.063805 -0.006433 -In 7.47107 1.40625 10.38027 -0.063805 -0.006433 -0.015418 -In 7.47107 10.38027 1.40625 -0.063805 -0.015418 -0.006433 -In 10.23894 10.23894 4.35732 0.0413 0.0413 -0.041473 -In 10.23894 4.35732 10.23894 0.0413 -0.041473 0.0413 -In 4.35732 10.23894 10.23894 -0.041473 0.0413 0.0413 -In 7.3424 7.3424 4.34643 0.027075 0.027075 0.011977 -In 7.3424 4.34643 7.3424 0.027075 0.011977 0.027075 -In 4.34643 7.3424 7.3424 0.011977 0.027075 0.027075 -In 1.35232 1.35232 10.18048 0.005431 0.005431 0.082774 -In 1.35232 10.18048 1.35232 0.005431 0.082774 0.005431 -In 10.18048 1.35232 1.35232 0.082774 0.005431 0.005431 -In 1.49068 7.32613 4.37164 -0.044625 -0.027797 -0.009316 -In 1.49068 4.37164 7.32613 -0.044625 -0.009316 -0.027797 -In 7.32613 1.49068 4.37164 -0.027797 -0.044625 -0.009316 -In 4.37164 1.49068 7.32613 -0.009316 -0.044625 -0.027797 -In 7.32613 4.37164 1.49068 -0.027797 -0.009316 -0.044625 -In 4.37164 7.32613 1.49068 -0.009316 -0.027797 -0.044625 -In 10.26431 4.35952 4.35952 0.029617 0.001167 0.001167 -In 4.35952 10.26431 4.35952 0.001167 0.029617 0.001167 -In 4.35952 4.35952 10.26431 0.001167 0.001167 0.029617 -In 1.46213 1.46213 4.40155 -0.054519 -0.054519 -0.098911 -In 1.46213 4.40155 1.46213 -0.054519 -0.098911 -0.054519 -In 4.40155 1.46213 1.46213 -0.098911 -0.054519 -0.054519 -In 4.38973 4.38973 4.38973 -0.022118 -0.022118 -0.022118 -P 11.47901 11.47901 9.01925 0.063786 0.063786 -0.031566 -P 11.47901 9.01925 11.47901 0.063786 -0.031566 0.063786 -P 9.01925 11.47901 11.47901 -0.031566 0.063786 0.063786 -P 0.06515 8.86182 5.85649 0.003767 0.014174 0.01 -P 0.06515 5.85649 8.86182 0.003767 0.01 0.014174 -P 8.86182 0.06515 5.85649 0.014174 0.003767 0.01 -P 8.86182 5.85649 0.06515 0.014174 0.01 0.003767 -P 5.85649 0.06515 8.86182 0.01 0.003767 0.014174 -P 5.85649 8.86182 0.06515 0.01 0.014174 0.003767 -P 8.75874 5.84393 5.84393 0.014109 -0.017789 -0.017789 -P 5.84393 8.75874 5.84393 -0.017789 0.014109 -0.017789 -P 5.84393 5.84393 8.75874 -0.017789 -0.017789 0.014109 -P 2.902 8.78966 8.78966 -0.045435 0.023372 0.023372 -P 8.78966 2.902 8.78966 0.023372 -0.045435 0.023372 -P 8.78966 8.78966 2.902 0.023372 0.023372 -0.045435 -P 2.90353 0.00079 0.00079 0.079864 0.038808 0.038808 -P 0.00079 2.90353 0.00079 0.038808 0.079864 0.038808 -P 0.00079 0.00079 2.90353 0.038808 0.038808 0.079864 -P 2.91722 11.7006 5.88146 0.025692 0.010101 -0.010411 -P 11.7006 2.91722 5.88146 0.010101 0.025692 -0.010411 -P 2.91722 5.88146 11.7006 0.025692 -0.010411 0.010101 -P 11.7006 5.88146 2.91722 0.010101 -0.010411 0.025692 -P 5.88146 2.91722 11.7006 -0.010411 0.025692 0.010101 -P 5.88146 11.7006 2.91722 -0.010411 0.010101 0.025692 -P 2.93332 5.86016 5.86016 0.018096 -0.008933 -0.008933 -P 5.86016 2.93332 5.86016 -0.008933 0.018096 -0.008933 -P 5.86016 5.86016 2.93332 -0.008933 -0.008933 0.018096 -P 2.89307 2.89307 8.81104 0.006451 0.006451 0.051181 -P 2.89307 8.81104 2.89307 0.006451 0.051181 0.006451 -P 8.81104 2.89307 2.89307 0.051181 0.006451 0.006451 -P 2.92797 2.92797 2.92797 0.003545 0.003545 0.003545 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.82302585 stress="-12.12474 -0.40268 -0.40268 -0.40268 -12.12474 -0.40268 -0.40268 -0.40268 -12.12474" pbc="T T T" -In 10.59022 7.0398 7.0398 0.018512 -0.049044 -0.049044 -In 7.0398 10.59022 7.0398 -0.049044 0.018512 -0.049044 -In 7.0398 7.0398 10.59022 -0.049044 -0.049044 0.018512 -In 1.40488 10.37971 7.4694 0.019126 -0.011214 -0.060318 -In 1.40488 7.4694 10.37971 0.019126 -0.060318 -0.011214 -In 10.37971 1.40488 7.4694 -0.011214 0.019126 -0.060318 -In 10.37971 7.4694 1.40488 -0.011214 -0.060318 0.019126 -In 7.4694 1.40488 10.37971 -0.060318 0.019126 -0.011214 -In 7.4694 10.37971 1.40488 -0.060318 -0.011214 0.019126 -In 10.24197 10.24197 4.35478 -0.002287 -0.002287 -0.008491 -In 10.24197 4.35478 10.24197 -0.002287 -0.008491 -0.002287 -In 4.35478 10.24197 10.24197 -0.008491 -0.002287 -0.002287 -In 7.3438 7.3438 4.34684 0.011326 0.011326 0.009513 -In 7.3438 4.34684 7.3438 0.011326 0.009513 0.011326 -In 4.34684 7.3438 7.3438 0.009513 0.011326 0.011326 -In 1.35096 1.35096 10.18234 0.036662 0.036662 0.084932 -In 1.35096 10.18234 1.35096 0.036662 0.084932 0.036662 -In 10.18234 1.35096 1.35096 0.084932 0.036662 0.036662 -In 1.48703 7.32381 4.37125 0.009501 0.007107 -0.004357 -In 1.48703 4.37125 7.32381 0.009501 -0.004357 0.007107 -In 7.32381 1.48703 4.37125 0.007107 0.009501 -0.004357 -In 4.37125 1.48703 7.32381 -0.004357 0.009501 0.007107 -In 7.32381 4.37125 1.48703 0.007107 -0.004357 0.009501 -In 4.37125 7.32381 1.48703 -0.004357 0.007107 0.009501 -In 10.26555 4.35908 4.35908 0.018564 0.010937 0.010937 -In 4.35908 10.26555 4.35908 0.010937 0.018564 0.010937 -In 4.35908 4.35908 10.26555 0.010937 0.010937 0.018564 -In 1.45804 1.45804 4.395 0.008777 0.008777 -0.007888 -In 1.45804 4.395 1.45804 0.008777 -0.007888 0.008777 -In 4.395 1.45804 1.45804 -0.007888 0.008777 0.008777 -In 4.38801 4.38801 4.38801 0.003597 0.003597 0.003597 -P 11.4813 11.4813 9.0182 0.047409 0.047409 -0.025848 -P 11.4813 9.0182 11.4813 0.047409 -0.025848 0.047409 -P 9.0182 11.4813 11.4813 -0.025848 0.047409 0.047409 -P 0.06606 8.86211 5.85761 -0.013466 0.014752 -0.008436 -P 0.06606 5.85761 8.86211 -0.013466 -0.008436 0.014752 -P 8.86211 0.06606 5.85761 0.014752 -0.013466 -0.008436 -P 8.86211 5.85761 0.06606 0.014752 -0.008436 -0.013466 -P 5.85761 0.06606 8.86211 -0.008436 -0.013466 0.014752 -P 5.85761 8.86211 0.06606 -0.008436 0.014752 -0.013466 -P 8.75865 5.8434 5.8434 0.022803 -0.015843 -0.015843 -P 5.8434 8.75865 5.8434 -0.015843 0.022803 -0.015843 -P 5.8434 5.8434 8.75865 -0.015843 -0.015843 0.022803 -P 2.9007 8.789 8.789 -0.041537 0.048377 0.048377 -P 8.789 2.9007 8.789 0.048377 -0.041537 0.048377 -P 8.789 8.789 2.9007 0.048377 0.048377 -0.041537 -P 2.91065 0.00273 0.00273 -0.032505 0.014232 0.014232 -P 0.00273 2.91065 0.00273 0.014232 -0.032505 0.014232 -P 0.00273 0.00273 2.91065 0.014232 0.014232 -0.032505 -P 2.92054 11.70084 5.88262 -0.030959 0.008305 -0.040099 -P 11.70084 2.92054 5.88262 0.008305 -0.030959 -0.040099 -P 2.92054 5.88262 11.70084 -0.030959 -0.040099 0.008305 -P 11.70084 5.88262 2.92054 0.008305 -0.040099 -0.030959 -P 5.88262 2.92054 11.70084 -0.040099 -0.030959 0.008305 -P 5.88262 11.70084 2.92054 -0.040099 0.008305 -0.030959 -P 2.93411 5.85948 5.85948 0.010513 0.00058 0.00058 -P 5.85948 2.93411 5.85948 0.00058 0.010513 0.00058 -P 5.85948 5.85948 2.93411 0.00058 0.00058 0.010513 -P 2.89409 2.89409 8.81437 -0.012085 -0.012085 0.008145 -P 2.89409 8.81437 2.89409 -0.012085 0.008145 -0.012085 -P 8.81437 2.89409 2.89409 0.008145 -0.012085 -0.012085 -P 2.92998 2.92998 2.92998 -0.038275 -0.038275 -0.038275 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.82922315 stress="-12.00701 -0.38799 -0.38799 -0.38799 -12.00701 -0.38799 -0.38799 -0.38799 -12.00701" pbc="T T T" -In 10.59147 7.0369 7.0369 0.025552 -0.035147 -0.035147 -In 7.0369 10.59147 7.0369 -0.035147 0.025552 -0.035147 -In 7.0369 7.0369 10.59147 -0.035147 -0.035147 0.025552 -In 1.40561 10.379 7.46586 0.008001 0.004909 -0.035935 -In 1.40561 7.46586 10.379 0.008001 -0.035935 0.004909 -In 10.379 1.40561 7.46586 0.004909 0.008001 -0.035935 -In 10.379 7.46586 1.40561 0.004909 -0.035935 0.008001 -In 7.46586 1.40561 10.379 -0.035935 0.008001 0.004909 -In 7.46586 10.379 1.40561 -0.035935 0.004909 0.008001 -In 10.24247 10.24247 4.35381 0.000685 0.000685 -0.00843 -In 10.24247 4.35381 10.24247 0.000685 -0.00843 0.000685 -In 4.35381 10.24247 10.24247 -0.00843 0.000685 0.000685 -In 7.34469 7.34469 4.34743 0.021901 0.021901 -0.008367 -In 7.34469 4.34743 7.34469 0.021901 -0.008367 0.021901 -In 4.34743 7.34469 7.34469 -0.008367 0.021901 0.021901 -In 1.35262 1.35262 10.18722 0.025502 0.025502 0.047666 -In 1.35262 10.18722 1.35262 0.025502 0.047666 0.025502 -In 10.18722 1.35262 1.35262 0.047666 0.025502 0.025502 -In 1.48679 7.32371 4.37094 0.011382 0.01063 -0.009042 -In 1.48679 4.37094 7.32371 0.011382 -0.009042 0.01063 -In 7.32371 1.48679 4.37094 0.01063 0.011382 -0.009042 -In 4.37094 1.48679 7.32371 -0.009042 0.011382 0.01063 -In 7.32371 4.37094 1.48679 0.01063 -0.009042 0.011382 -In 4.37094 7.32371 1.48679 -0.009042 0.01063 0.011382 -In 10.26679 4.35957 4.35957 0.010899 -0.002044 -0.002044 -In 4.35957 10.26679 4.35957 -0.002044 0.010899 -0.002044 -In 4.35957 4.35957 10.26679 -0.002044 -0.002044 0.010899 -In 1.45767 1.45767 4.39324 0.013069 0.013069 0.000416 -In 1.45767 4.39324 1.45767 0.013069 0.000416 0.013069 -In 4.39324 1.45767 1.45767 0.000416 0.013069 0.013069 -In 4.38785 4.38785 4.38785 -0.00502 -0.00502 -0.00502 -P 11.48428 11.48428 9.01662 0.048194 0.048194 -0.032396 -P 11.48428 9.01662 11.48428 0.048194 -0.032396 0.048194 -P 9.01662 11.48428 11.48428 -0.032396 0.048194 0.048194 -P 0.06554 8.86295 5.85739 -0.01463 -0.00302 -0.01557 -P 0.06554 5.85739 8.86295 -0.01463 -0.01557 -0.00302 -P 8.86295 0.06554 5.85739 -0.00302 -0.01463 -0.01557 -P 8.86295 5.85739 0.06554 -0.00302 -0.01557 -0.01463 -P 5.85739 0.06554 8.86295 -0.01557 -0.01463 -0.00302 -P 5.85739 8.86295 0.06554 -0.01557 -0.00302 -0.01463 -P 8.75985 5.84246 5.84246 0.008824 -0.014184 -0.014184 -P 5.84246 8.75985 5.84246 -0.014184 0.008824 -0.014184 -P 5.84246 5.84246 8.75985 -0.014184 -0.014184 0.008824 -P 2.89824 8.79143 8.79143 -0.01891 0.02116 0.02116 -P 8.79143 2.89824 8.79143 0.02116 -0.01891 0.02116 -P 8.79143 8.79143 2.89824 0.02116 0.02116 -0.01891 -P 2.91038 0.00388 0.00388 -0.019974 0.007439 0.007439 -P 0.00388 2.91038 0.00388 0.007439 -0.019974 0.007439 -P 0.00388 0.00388 2.91038 0.007439 0.007439 -0.019974 -P 2.91958 11.70133 5.88074 -0.019373 0.011994 -0.032772 -P 11.70133 2.91958 5.88074 0.011994 -0.019373 -0.032772 -P 2.91958 5.88074 11.70133 -0.019373 -0.032772 0.011994 -P 11.70133 5.88074 2.91958 0.011994 -0.032772 -0.019373 -P 5.88074 2.91958 11.70133 -0.032772 -0.019373 0.011994 -P 5.88074 11.70133 2.91958 -0.032772 0.011994 -0.019373 -P 2.93483 5.85937 5.85937 0.005078 0.006011 0.006011 -P 5.85937 2.93483 5.85937 0.006011 0.005078 0.006011 -P 5.85937 5.85937 2.93483 0.006011 0.006011 0.005078 -P 2.89366 2.89366 8.81548 -0.003871 -0.003871 0.005124 -P 2.89366 8.81548 2.89366 -0.003871 0.005124 -0.003871 -P 8.81548 2.89366 2.89366 0.005124 -0.003871 -0.003871 -P 2.92837 2.92837 2.92837 -0.021041 -0.021041 -0.021041 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83393997 stress="-11.77726 -0.35786 -0.35786 -0.35786 -11.77726 -0.35786 -0.35786 -0.35786 -11.77726" pbc="T T T" -In 10.59387 7.03135 7.03135 0.039184 -0.008432 -0.008432 -In 7.03135 10.59387 7.03135 -0.008432 0.039184 -0.008432 -In 7.03135 7.03135 10.59387 -0.008432 -0.008432 0.039184 -In 1.40701 10.37764 7.45908 -0.012937 0.035598 0.010867 -In 1.40701 7.45908 10.37764 -0.012937 0.010867 0.035598 -In 10.37764 1.40701 7.45908 0.035598 -0.012937 0.010867 -In 10.37764 7.45908 1.40701 0.035598 0.010867 -0.012937 -In 7.45908 1.40701 10.37764 0.010867 -0.012937 0.035598 -In 7.45908 10.37764 1.40701 0.010867 0.035598 -0.012937 -In 10.24343 10.24343 4.35195 0.00633 0.00633 -0.008231 -In 10.24343 4.35195 10.24343 0.00633 -0.008231 0.00633 -In 4.35195 10.24343 10.24343 -0.008231 0.00633 0.00633 -In 7.34639 7.34639 4.34856 0.041646 0.041646 -0.042111 -In 7.34639 4.34856 7.34639 0.041646 -0.042111 0.041646 -In 4.34856 7.34639 7.34639 -0.042111 0.041646 0.041646 -In 1.35581 1.35581 10.19657 0.004418 0.004418 -0.023588 -In 1.35581 10.19657 1.35581 0.004418 -0.023588 0.004418 -In 10.19657 1.35581 1.35581 -0.023588 0.004418 0.004418 -In 1.48632 7.32352 4.37035 0.015003 0.017379 -0.018007 -In 1.48632 4.37035 7.32352 0.015003 -0.018007 0.017379 -In 7.32352 1.48632 4.37035 0.017379 0.015003 -0.018007 -In 4.37035 1.48632 7.32352 -0.018007 0.015003 0.017379 -In 7.32352 4.37035 1.48632 0.017379 -0.018007 0.015003 -In 4.37035 7.32352 1.48632 -0.018007 0.017379 0.015003 -In 10.26916 4.36051 4.36051 -0.003676 -0.026944 -0.026944 -In 4.36051 10.26916 4.36051 -0.026944 -0.003676 -0.026944 -In 4.36051 4.36051 10.26916 -0.026944 -0.026944 -0.003676 -In 1.45696 1.45696 4.38987 0.021513 0.021513 0.0167 -In 1.45696 4.38987 1.45696 0.021513 0.0167 0.021513 -In 4.38987 1.45696 1.45696 0.0167 0.021513 0.021513 -In 4.38754 4.38754 4.38754 -0.021243 -0.021243 -0.021243 -P 11.48999 11.48999 9.01359 0.049578 0.049578 -0.044828 -P 11.48999 9.01359 11.48999 0.049578 -0.044828 0.049578 -P 9.01359 11.48999 11.48999 -0.044828 0.049578 0.049578 -P 0.06453 8.86457 5.85697 -0.017119 -0.037227 -0.029244 -P 0.06453 5.85697 8.86457 -0.017119 -0.029244 -0.037227 -P 8.86457 0.06453 5.85697 -0.037227 -0.017119 -0.029244 -P 8.86457 5.85697 0.06453 -0.037227 -0.029244 -0.017119 -P 5.85697 0.06453 8.86457 -0.029244 -0.017119 -0.037227 -P 5.85697 8.86457 0.06453 -0.029244 -0.037227 -0.017119 -P 8.76213 5.84065 5.84065 -0.018294 -0.011049 -0.011049 -P 5.84065 8.76213 5.84065 -0.011049 -0.018294 -0.011049 -P 5.84065 5.84065 8.76213 -0.011049 -0.011049 -0.018294 -P 2.89352 8.79608 8.79608 0.023357 -0.030208 -0.030208 -P 8.79608 2.89352 8.79608 -0.030208 0.023357 -0.030208 -P 8.79608 8.79608 2.89352 -0.030208 -0.030208 0.023357 -P 2.90987 0.00609 0.00609 0.004323 -0.006008 -0.006008 -P 0.00609 2.90987 0.00609 -0.006008 0.004323 -0.006008 -P 0.00609 0.00609 2.90987 -0.006008 -0.006008 0.004323 -P 2.91774 11.70226 5.87712 0.002807 0.019076 -0.018754 -P 11.70226 2.91774 5.87712 0.019076 0.002807 -0.018754 -P 2.91774 5.87712 11.70226 0.002807 -0.018754 0.019076 -P 11.70226 5.87712 2.91774 0.019076 -0.018754 0.002807 -P 5.87712 2.91774 11.70226 -0.018754 0.002807 0.019076 -P 5.87712 11.70226 2.91774 -0.018754 0.019076 0.002807 -P 2.9362 5.85917 5.85917 -0.005359 0.016335 0.016335 -P 5.85917 2.9362 5.85917 0.016335 -0.005359 0.016335 -P 5.85917 5.85917 2.9362 0.016335 0.016335 -0.005359 -P 2.89283 2.89283 8.81761 0.011741 0.011741 -0.000696 -P 2.89283 8.81761 2.89283 0.011741 -0.000696 0.011741 -P 8.81761 2.89283 2.89283 -0.000696 0.011741 0.011741 -P 2.92527 2.92527 2.92527 0.011738 0.011738 0.011738 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83866371 stress="-11.49871 -0.51592 -0.51592 -0.51592 -11.49871 -0.51592 -0.51592 -0.51592 -11.49871" pbc="T T T" -In 10.59748 7.02833 7.02833 0.009443 -0.015149 -0.015149 -In 7.02833 10.59748 7.02833 -0.015149 0.009443 -0.015149 -In 7.02833 7.02833 10.59748 -0.015149 -0.015149 0.009443 -In 1.40679 10.37935 7.45677 0.000319 0.015893 -0.002205 -In 1.40679 7.45677 10.37935 0.000319 -0.002205 0.015893 -In 10.37935 1.40679 7.45677 0.015893 0.000319 -0.002205 -In 10.37935 7.45677 1.40679 0.015893 -0.002205 0.000319 -In 7.45677 1.40679 10.37935 -0.002205 0.000319 0.015893 -In 7.45677 10.37935 1.40679 -0.002205 0.015893 0.000319 -In 10.24426 10.24426 4.35059 -0.003659 -0.003659 -0.007095 -In 10.24426 4.35059 10.24426 -0.003659 -0.007095 -0.003659 -In 4.35059 10.24426 10.24426 -0.007095 -0.003659 -0.003659 -In 7.34986 7.34986 4.34632 0.013661 0.013661 -0.017683 -In 7.34986 4.34632 7.34986 0.013661 -0.017683 0.013661 -In 4.34632 7.34986 7.34986 -0.017683 0.013661 0.013661 -In 1.35752 1.35752 10.19919 0.007565 0.007565 -0.036085 -In 1.35752 10.19919 1.35752 0.007565 -0.036085 0.007565 -In 10.19919 1.35752 1.35752 -0.036085 0.007565 0.007565 -In 1.48709 7.32457 4.36891 0.013532 0.00078 -0.010688 -In 1.48709 4.36891 7.32457 0.013532 -0.010688 0.00078 -In 7.32457 1.48709 4.36891 0.00078 0.013532 -0.010688 -In 4.36891 1.48709 7.32457 -0.010688 0.013532 0.00078 -In 7.32457 4.36891 1.48709 0.00078 -0.010688 0.013532 -In 4.36891 7.32457 1.48709 -0.010688 0.00078 0.013532 -In 10.26998 4.35917 4.35917 -0.005783 -0.01583 -0.01583 -In 4.35917 10.26998 4.35917 -0.01583 -0.005783 -0.01583 -In 4.35917 4.35917 10.26998 -0.01583 -0.01583 -0.005783 -In 1.45805 1.45805 4.38946 0.014258 0.014258 0.009513 -In 1.45805 4.38946 1.45805 0.014258 0.009513 0.014258 -In 4.38946 1.45805 1.45805 0.009513 0.014258 0.014258 -In 4.38602 4.38602 4.38602 -0.001962 -0.001962 -0.001962 -P 11.49576 11.49576 9.00932 0.0278 0.0278 -0.021478 -P 11.49576 9.00932 11.49576 0.0278 -0.021478 0.0278 -P 9.00932 11.49576 11.49576 -0.021478 0.0278 0.0278 -P 0.06297 8.86286 5.85488 0.000607 -0.015104 -0.021717 -P 0.06297 5.85488 8.86286 0.000607 -0.021717 -0.015104 -P 8.86286 0.06297 5.85488 -0.015104 0.000607 -0.021717 -P 8.86286 5.85488 0.06297 -0.015104 -0.021717 0.000607 -P 5.85488 0.06297 8.86286 -0.021717 0.000607 -0.015104 -P 5.85488 8.86286 0.06297 -0.021717 -0.015104 0.000607 -P 8.76195 5.83912 5.83912 -0.01032 -0.004845 -0.004845 -P 5.83912 8.76195 5.83912 -0.004845 -0.01032 -0.004845 -P 5.83912 5.83912 8.76195 -0.004845 -0.004845 -0.01032 -P 2.89294 8.79619 8.79619 -0.006377 -0.011207 -0.011207 -P 8.79619 2.89294 8.79619 -0.011207 -0.006377 -0.011207 -P 8.79619 8.79619 2.89294 -0.011207 -0.011207 -0.006377 -P 2.90992 0.00668 0.00668 0.008933 -0.000994 -0.000994 -P 0.00668 2.90992 0.00668 -0.000994 0.008933 -0.000994 -P 0.00668 0.00668 2.90992 -0.000994 -0.000994 0.008933 -P 2.9171 11.70392 5.87429 0.01166 0.012404 1.8e-5 -P 11.70392 2.9171 5.87429 0.012404 0.01166 1.8e-5 -P 2.9171 5.87429 11.70392 0.01166 1.8e-5 0.012404 -P 11.70392 5.87429 2.9171 0.012404 1.8e-5 0.01166 -P 5.87429 2.9171 11.70392 1.8e-5 0.01166 0.012404 -P 5.87429 11.70392 2.9171 1.8e-5 0.012404 0.01166 -P 2.93647 5.86014 5.86014 -0.006289 0.012511 0.012511 -P 5.86014 2.93647 5.86014 0.012511 -0.006289 0.012511 -P 5.86014 5.86014 2.93647 0.012511 0.012511 -0.006289 -P 2.89323 2.89323 8.81851 0.005843 0.005843 0.00112 -P 2.89323 8.81851 2.89323 0.005843 0.00112 0.005843 -P 8.81851 2.89323 2.89323 0.00112 0.005843 0.005843 -P 2.92466 2.92466 2.92466 0.013157 0.013157 0.013157 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.83994423 stress="-11.25657 -0.6524 -0.6524 -0.6524 -11.25657 -0.6524 -0.6524 -0.6524 -11.25657" pbc="T T T" -In 10.60059 7.02573 7.02573 -0.016228 -0.020901 -0.020901 -In 7.02573 10.60059 7.02573 -0.020901 -0.016228 -0.020901 -In 7.02573 7.02573 10.60059 -0.020901 -0.020901 -0.016228 -In 1.40661 10.38083 7.45479 0.011772 -0.001184 -0.013539 -In 1.40661 7.45479 10.38083 0.011772 -0.013539 -0.001184 -In 10.38083 1.40661 7.45479 -0.001184 0.011772 -0.013539 -In 10.38083 7.45479 1.40661 -0.001184 -0.013539 0.011772 -In 7.45479 1.40661 10.38083 -0.013539 0.011772 -0.001184 -In 7.45479 10.38083 1.40661 -0.013539 -0.001184 0.011772 -In 10.24498 10.24498 4.34942 -0.012266 -0.012266 -0.006089 -In 10.24498 4.34942 10.24498 -0.012266 -0.006089 -0.012266 -In 4.34942 10.24498 10.24498 -0.006089 -0.012266 -0.012266 -In 7.35284 7.35284 4.34439 -0.010575 -0.010575 0.00371 -In 7.35284 4.34439 7.35284 -0.010575 0.00371 -0.010575 -In 4.34439 7.35284 7.35284 0.00371 -0.010575 -0.010575 -In 1.35898 1.35898 10.20145 0.010264 0.010264 -0.046756 -In 1.35898 10.20145 1.35898 0.010264 -0.046756 0.010264 -In 10.20145 1.35898 1.35898 -0.046756 0.010264 0.010264 -In 1.48775 7.32547 4.36768 0.012238 -0.013469 -0.004371 -In 1.48775 4.36768 7.32547 0.012238 -0.004371 -0.013469 -In 7.32547 1.48775 4.36768 -0.013469 0.012238 -0.004371 -In 4.36768 1.48775 7.32547 -0.004371 0.012238 -0.013469 -In 7.32547 4.36768 1.48775 -0.013469 -0.004371 0.012238 -In 4.36768 7.32547 1.48775 -0.004371 -0.013469 0.012238 -In 10.27068 4.35803 4.35803 -0.007562 -0.0062 -0.0062 -In 4.35803 10.27068 4.35803 -0.0062 -0.007562 -0.0062 -In 4.35803 4.35803 10.27068 -0.0062 -0.0062 -0.007562 -In 1.45898 1.45898 4.38911 0.008004 0.008004 0.003238 -In 1.45898 4.38911 1.45898 0.008004 0.003238 0.008004 -In 4.38911 1.45898 1.45898 0.003238 0.008004 0.008004 -In 4.38471 4.38471 4.38471 0.014599 0.014599 0.014599 -P 11.50072 11.50072 9.00565 0.009193 0.009193 -0.001241 -P 11.50072 9.00565 11.50072 0.009193 -0.001241 0.009193 -P 9.00565 11.50072 11.50072 -0.001241 0.009193 0.009193 -P 0.06163 8.8614 5.85309 0.015792 0.003939 -0.015362 -P 0.06163 5.85309 8.8614 0.015792 -0.015362 0.003939 -P 8.8614 0.06163 5.85309 0.003939 0.015792 -0.015362 -P 8.8614 5.85309 0.06163 0.003939 -0.015362 0.015792 -P 5.85309 0.06163 8.8614 -0.015362 0.015792 0.003939 -P 5.85309 8.8614 0.06163 -0.015362 0.003939 0.015792 -P 8.7618 5.83781 5.83781 -0.003454 0.000465 0.000465 -P 5.83781 8.7618 5.83781 0.000465 -0.003454 0.000465 -P 5.83781 5.83781 8.7618 0.000465 0.000465 -0.003454 -P 2.89244 8.79628 8.79628 -0.032176 0.005409 0.005409 -P 8.79628 2.89244 8.79628 0.005409 -0.032176 0.005409 -P 8.79628 8.79628 2.89244 0.005409 0.005409 -0.032176 -P 2.90997 0.00719 0.00719 0.012907 0.003281 0.003281 -P 0.00719 2.90997 0.00719 0.003281 0.012907 0.003281 -P 0.00719 0.00719 2.90997 0.003281 0.003281 0.012907 -P 2.91656 11.70535 5.87186 0.019356 0.00658 0.016219 -P 11.70535 2.91656 5.87186 0.00658 0.019356 0.016219 -P 2.91656 5.87186 11.70535 0.019356 0.016219 0.00658 -P 11.70535 5.87186 2.91656 0.00658 0.016219 0.019356 -P 5.87186 2.91656 11.70535 0.016219 0.019356 0.00658 -P 5.87186 11.70535 2.91656 0.016219 0.00658 0.019356 -P 2.93669 5.86097 5.86097 -0.007125 0.009217 0.009217 -P 5.86097 2.93669 5.86097 0.009217 -0.007125 0.009217 -P 5.86097 5.86097 2.93669 0.009217 0.009217 -0.007125 -P 2.89357 2.89357 8.81929 0.00072 0.00072 0.002654 -P 2.89357 8.81929 2.89357 0.00072 0.002654 0.00072 -P 8.81929 2.89357 2.89357 0.002654 0.00072 0.00072 -P 2.92413 2.92413 2.92413 0.014362 0.014362 0.014362 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84162477 stress="-11.14452 -0.55579 -0.55579 -0.55579 -11.14452 -0.55579 -0.55579 -0.55579 -11.14452" pbc="T T T" -In 10.60068 7.02303 7.02303 0.003667 -0.008661 -0.008661 -In 7.02303 10.60068 7.02303 -0.008661 0.003667 -0.008661 -In 7.02303 7.02303 10.60068 -0.008661 -0.008661 0.003667 -In 1.40743 10.38136 7.45291 0.003018 -0.002567 -0.01288 -In 1.40743 7.45291 10.38136 0.003018 -0.01288 -0.002567 -In 10.38136 1.40743 7.45291 -0.002567 0.003018 -0.01288 -In 10.38136 7.45291 1.40743 -0.002567 -0.01288 0.003018 -In 7.45291 1.40743 10.38136 -0.01288 0.003018 -0.002567 -In 7.45291 10.38136 1.40743 -0.01288 -0.002567 0.003018 -In 10.24435 10.24435 4.34846 -0.007409 -0.007409 -0.005481 -In 10.24435 4.34846 10.24435 -0.007409 -0.005481 -0.007409 -In 4.34846 10.24435 10.24435 -0.005481 -0.007409 -0.007409 -In 7.3533 7.3533 4.34386 -0.003443 -0.003443 0.000746 -In 7.3533 4.34386 7.3533 -0.003443 0.000746 -0.003443 -In 4.34386 7.3533 7.3533 0.000746 -0.003443 -0.003443 -In 1.36039 1.36039 10.19884 0.007166 0.007166 -0.015636 -In 1.36039 10.19884 1.36039 0.007166 -0.015636 0.007166 -In 10.19884 1.36039 1.36039 -0.015636 0.007166 0.007166 -In 1.48897 7.32483 4.36682 0.008919 -0.005134 0.003799 -In 1.48897 4.36682 7.32483 0.008919 0.003799 -0.005134 -In 7.32483 1.48897 4.36682 -0.005134 0.008919 0.003799 -In 4.36682 1.48897 7.32483 0.003799 0.008919 -0.005134 -In 7.32483 4.36682 1.48897 -0.005134 0.003799 0.008919 -In 4.36682 7.32483 1.48897 0.003799 -0.005134 0.008919 -In 10.27041 4.35706 4.35706 0.000613 0.002828 0.002828 -In 4.35706 10.27041 4.35706 0.002828 0.000613 0.002828 -In 4.35706 4.35706 10.27041 0.002828 0.002828 0.000613 -In 1.45998 1.45998 4.38921 0.001728 0.001728 0.004137 -In 1.45998 4.38921 1.45998 0.001728 0.004137 0.001728 -In 4.38921 1.45998 1.45998 0.004137 0.001728 0.001728 -In 4.38527 4.38527 4.38527 0.020858 0.020858 0.020858 -P 11.50353 11.50353 9.004 -0.001825 -0.001825 -0.006319 -P 11.50353 9.004 11.50353 -0.001825 -0.006319 -0.001825 -P 9.004 11.50353 11.50353 -0.006319 -0.001825 -0.001825 -P 0.06226 8.86107 5.85115 0.009792 -0.002587 -0.005806 -P 0.06226 5.85115 8.86107 0.009792 -0.005806 -0.002587 -P 8.86107 0.06226 5.85115 -0.002587 0.009792 -0.005806 -P 8.86107 5.85115 0.06226 -0.002587 -0.005806 0.009792 -P 5.85115 0.06226 8.86107 -0.005806 0.009792 -0.002587 -P 5.85115 8.86107 0.06226 -0.005806 -0.002587 0.009792 -P 8.76147 5.83729 5.83729 -0.009693 -0.005664 -0.005664 -P 5.83729 8.76147 5.83729 -0.005664 -0.009693 -0.005664 -P 5.83729 5.83729 8.76147 -0.005664 -0.005664 -0.009693 -P 2.88977 8.79673 8.79673 -0.016372 -0.002716 -0.002716 -P 8.79673 2.88977 8.79673 -0.002716 -0.016372 -0.002716 -P 8.79673 8.79673 2.88977 -0.002716 -0.002716 -0.016372 -P 2.91097 0.00765 0.00765 -0.000248 0.002306 0.002306 -P 0.00765 2.91097 0.00765 0.002306 -0.000248 0.002306 -P 0.00765 0.00765 2.91097 0.002306 0.002306 -0.000248 -P 2.9178 11.70646 5.87206 0.014347 0.001404 0.006552 -P 11.70646 2.9178 5.87206 0.001404 0.014347 0.006552 -P 2.9178 5.87206 11.70646 0.014347 0.006552 0.001404 -P 11.70646 5.87206 2.9178 0.001404 0.006552 0.014347 -P 5.87206 2.9178 11.70646 0.006552 0.014347 0.001404 -P 5.87206 11.70646 2.9178 0.006552 0.001404 0.014347 -P 2.93624 5.86203 5.86203 0.003022 -6.0e-5 -6.0e-5 -P 5.86203 2.93624 5.86203 -6.0e-5 0.003022 -6.0e-5 -P 5.86203 5.86203 2.93624 -6.0e-5 -6.0e-5 0.003022 -P 2.89377 2.89377 8.81982 0.005196 0.005196 -0.010273 -P 2.89377 8.81982 2.89377 0.005196 -0.010273 0.005196 -P 8.81982 2.89377 2.89377 -0.010273 0.005196 0.005196 -P 2.925 2.925 2.925 0.014374 0.014374 0.014374 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.84202273 stress="-11.05876 -0.48388 -0.48388 -0.48388 -11.05876 -0.48388 -0.48388 -0.48388 -11.05876" pbc="T T T" -In 10.60074 7.02103 7.02103 0.018444 0.00044 0.00044 -In 7.02103 10.60074 7.02103 0.00044 0.018444 0.00044 -In 7.02103 7.02103 10.60074 0.00044 0.00044 0.018444 -In 1.40803 10.38176 7.45152 -0.003467 -0.003583 -0.012431 -In 1.40803 7.45152 10.38176 -0.003467 -0.012431 -0.003583 -In 10.38176 1.40803 7.45152 -0.003583 -0.003467 -0.012431 -In 10.38176 7.45152 1.40803 -0.003583 -0.012431 -0.003467 -In 7.45152 1.40803 10.38176 -0.012431 -0.003467 -0.003583 -In 7.45152 10.38176 1.40803 -0.012431 -0.003583 -0.003467 -In 10.24389 10.24389 4.34774 -0.003813 -0.003813 -0.005051 -In 10.24389 4.34774 10.24389 -0.003813 -0.005051 -0.003813 -In 4.34774 10.24389 10.24389 -0.005051 -0.003813 -0.003813 -In 7.35364 7.35364 4.34346 0.001851 0.001851 -0.001457 -In 7.35364 4.34346 7.35364 0.001851 -0.001457 0.001851 -In 4.34346 7.35364 7.35364 -0.001457 0.001851 0.001851 -In 1.36143 1.36143 10.19691 0.004864 0.004864 0.007479 -In 1.36143 10.19691 1.36143 0.004864 0.007479 0.004864 -In 10.19691 1.36143 1.36143 0.007479 0.004864 0.004864 -In 1.48987 7.32435 4.36618 0.006512 0.001054 0.009869 -In 1.48987 4.36618 7.32435 0.006512 0.009869 0.001054 -In 7.32435 1.48987 4.36618 0.001054 0.006512 0.009869 -In 4.36618 1.48987 7.32435 0.009869 0.006512 0.001054 -In 7.32435 4.36618 1.48987 0.001054 0.009869 0.006512 -In 4.36618 7.32435 1.48987 0.009869 0.001054 0.006512 -In 10.2702 4.35635 4.35635 0.006721 0.009535 0.009535 -In 4.35635 10.2702 4.35635 0.009535 0.006721 0.009535 -In 4.35635 4.35635 10.2702 0.009535 0.009535 0.006721 -In 1.46073 1.46073 4.38928 -0.002925 -0.002925 0.004807 -In 1.46073 4.38928 1.46073 -0.002925 0.004807 -0.002925 -In 4.38928 1.46073 1.46073 0.004807 -0.002925 -0.002925 -In 4.38568 4.38568 4.38568 0.025506 0.025506 0.025506 -P 11.50562 11.50562 9.00277 -0.010044 -0.010044 -0.010133 -P 11.50562 9.00277 11.50562 -0.010044 -0.010133 -0.010044 -P 9.00277 11.50562 11.50562 -0.010133 -0.010044 -0.010044 -P 0.06273 8.86083 5.84971 0.005361 -0.007395 0.001243 -P 0.06273 5.84971 8.86083 0.005361 0.001243 -0.007395 -P 8.86083 0.06273 5.84971 -0.007395 0.005361 0.001243 -P 8.86083 5.84971 0.06273 -0.007395 0.001243 0.005361 -P 5.84971 0.06273 8.86083 0.001243 0.005361 -0.007395 -P 5.84971 8.86083 0.06273 0.001243 -0.007395 0.005361 -P 8.76123 5.8369 5.8369 -0.014387 -0.010221 -0.010221 -P 5.8369 8.76123 5.8369 -0.010221 -0.014387 -0.010221 -P 5.8369 5.8369 8.76123 -0.010221 -0.010221 -0.014387 -P 2.88779 8.79706 8.79706 -0.004676 -0.00871 -0.00871 -P 8.79706 2.88779 8.79706 -0.00871 -0.004676 -0.00871 -P 8.79706 8.79706 2.88779 -0.00871 -0.00871 -0.004676 -P 2.91172 0.008 0.008 -0.009926 0.001566 0.001566 -P 0.008 2.91172 0.008 0.001566 -0.009926 0.001566 -P 0.008 0.008 2.91172 0.001566 0.001566 -0.009926 -P 2.91872 11.70728 5.87221 0.010618 -0.002469 -0.000655 -P 11.70728 2.91872 5.87221 -0.002469 0.010618 -0.000655 -P 2.91872 5.87221 11.70728 0.010618 -0.000655 -0.002469 -P 11.70728 5.87221 2.91872 -0.002469 -0.000655 0.010618 -P 5.87221 2.91872 11.70728 -0.000655 0.010618 -0.002469 -P 5.87221 11.70728 2.91872 -0.000655 -0.002469 0.010618 -P 2.93591 5.86281 5.86281 0.010535 -0.006928 -0.006928 -P 5.86281 2.93591 5.86281 -0.006928 0.010535 -0.006928 -P 5.86281 5.86281 2.93591 -0.006928 -0.006928 0.010535 -P 2.89392 2.89392 8.82022 0.008572 0.008572 -0.019944 -P 2.89392 8.82022 2.89392 0.008572 -0.019944 0.008572 -P 8.82022 2.89392 2.89392 -0.019944 0.008572 0.008572 -P 2.92565 2.92565 2.92565 0.014391 0.014391 0.014391 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.83825969 stress="-25.64986 7.11049 1.68105 7.11049 -25.64986 1.68105 1.68105 1.68105 -22.07783" pbc="T T T" -In 9.87025 7.65155 7.42751 0.068133 -0.021298 -0.033433 -In 7.65155 9.87025 7.42751 -0.021298 0.068133 -0.033433 -In 7.1911 7.1911 10.33586 -0.032182 -0.032182 0.063216 -In 1.34998 10.32932 7.40942 0.06803 -0.049107 0.034198 -In 1.30052 7.4731 10.26754 0.047045 0.034105 0.038324 -In 10.32932 1.34998 7.40942 -0.049107 0.06803 0.034198 -In 10.30741 7.46537 1.40583 -0.014364 -0.011507 0.036317 -In 7.4731 1.30052 10.26754 0.034105 0.047045 0.038324 -In 7.46537 10.30741 1.40583 -0.011507 -0.014364 0.036317 -In 10.26448 10.26448 4.39111 0.014256 0.014256 -0.009866 -In 10.24814 4.43854 10.20331 0.139783 -0.368768 0.175538 -In 4.43854 10.24814 10.20331 -0.368768 0.139783 0.175538 -In 7.28561 7.28561 4.36149 0.240788 0.240788 0.143408 -In 7.33971 4.38362 7.28047 0.231061 -0.221981 0.249977 -In 4.38362 7.33971 7.28047 -0.221981 0.231061 0.249977 -In 1.36774 1.36774 10.1811 0.076528 0.076528 0.062413 -In 1.38162 10.2292 1.39202 0.069299 -0.013573 0.003044 -In 10.2292 1.38162 1.39202 -0.013573 0.069299 0.003044 -In 1.40065 7.35071 4.45079 0.068664 0.077169 -0.285391 -In 1.34883 4.51685 7.35002 0.140386 -0.436516 0.114292 -In 7.35071 1.40065 4.45079 0.077169 0.068664 -0.285391 -In 4.51685 1.34883 7.35002 -0.436516 0.140386 0.114292 -In 7.32151 4.40393 1.46103 0.024274 -0.331824 -0.105877 -In 4.40393 7.32151 1.46103 -0.331824 0.024274 -0.105877 -In 10.23391 4.42639 4.41616 0.084472 -0.231638 -0.158544 -In 4.42639 10.23391 4.41616 -0.231638 0.084472 -0.158544 -In 4.37691 4.37691 10.24949 -0.157585 -0.157585 0.168746 -In 1.46914 1.46914 4.40045 0.106582 0.106582 -0.00093 -In 1.45316 4.4259 1.44172 0.064143 -0.181141 0.056338 -In 4.4259 1.45316 1.44172 -0.181141 0.064143 0.056338 -In 4.38157 4.38157 4.38203 -0.020157 -0.020157 0.314429 -P 11.48905 11.48905 9.03421 0.076737 0.076737 -0.094786 -P 11.46878 9.07456 11.54557 0.096492 -0.07462 0.014722 -P 9.07456 11.46878 11.54557 -0.07462 0.096492 0.014722 -P 11.63744 8.80758 5.93158 -0.007501 -0.01005 0.012503 -P 11.52563 6.06044 8.74043 0.002265 -0.013067 -0.012891 -P 8.80758 11.63744 5.93158 -0.01005 -0.007501 0.012503 -P 8.825 5.89337 0.01467 -0.009594 0.013634 -0.008704 -P 6.06044 11.52563 8.74043 -0.013067 0.002265 -0.012891 -P 5.89337 8.825 0.01467 0.013634 -0.009594 -0.008704 -P 8.77191 5.9069 5.87133 0.01546 -0.031536 -0.000424 -P 5.9069 8.77191 5.87133 -0.031536 0.01546 -0.000424 -P 5.83361 5.83361 8.73249 0.002696 0.002696 0.010766 -P 2.8778 8.81517 8.78884 0.252323 -0.110837 -0.14068 -P 8.81517 2.8778 8.78884 -0.110837 0.252323 -0.14068 -P 8.78546 8.78546 2.94888 -0.032809 -0.032809 0.000676 -P 2.90795 0.01506 0.003 0.317801 -0.160635 -0.221039 -P 0.01506 2.90795 0.003 -0.160635 0.317801 -0.221039 -P 0.01889 0.01889 2.93888 -0.023454 -0.023454 -0.064413 -P 2.891 11.69927 5.8854 0.348074 -0.059855 0.05769 -P 11.69927 2.891 5.8854 -0.059855 0.348074 0.05769 -P 2.84414 5.93269 11.66314 0.359648 -0.059864 -0.014431 -P 11.69119 5.89607 2.89134 -0.032848 0.033036 0.218223 -P 5.93269 2.84414 11.66314 -0.059864 0.359648 -0.014431 -P 5.89607 11.69119 2.89134 0.033036 -0.032848 0.218223 -P 2.89655 5.87992 5.87345 0.110749 -0.194967 -0.190296 -P 5.87992 2.89655 5.87345 -0.194967 0.110749 -0.190296 -P 5.85527 5.85527 2.93113 -0.236524 -0.236524 -0.246027 -P 2.89525 2.89525 8.79662 0.063307 0.063307 -0.402271 -P 2.89483 8.80318 2.89718 0.04135 -0.077586 0.299455 -P 8.80318 2.89483 2.89718 -0.077586 0.04135 0.299455 -P 2.938 2.938 2.92547 -0.060905 -0.060905 -0.22318 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08754345 stress="-22.28714 5.34728 1.90135 5.34728 -22.28714 1.90135 1.90135 1.90135 -19.44845" pbc="T T T" -In 9.91936 7.60379 7.39506 -0.018884 0.027588 -0.023165 -In 7.60379 9.91936 7.39506 0.027588 -0.018884 -0.023165 -In 7.13734 7.13734 10.39037 -0.016046 -0.016046 0.019554 -In 1.38976 10.30503 7.39803 0.000301 -0.005413 -0.009691 -In 1.3391 7.43028 10.27183 0.009319 -0.014348 -0.000865 -In 10.30503 1.38976 7.39803 -0.005413 0.000301 -0.009691 -In 10.30203 7.44613 1.41828 0.00594 -0.011808 0.003787 -In 7.43028 1.3391 10.27183 -0.014348 0.009319 -0.000865 -In 7.44613 10.30203 1.41828 -0.011808 0.00594 0.003787 -In 10.28042 10.28042 4.38072 0.004025 0.004025 0.000703 -In 10.26608 4.40811 10.21118 -0.009329 0.003917 -0.002573 -In 4.40811 10.26608 10.21118 0.003917 -0.009329 -0.002573 -In 7.28482 7.28482 4.36114 0.015425 0.015425 0.001238 -In 7.34894 4.35419 7.30454 0.002964 0.001805 -0.010392 -In 4.35419 7.34894 7.30454 0.001805 0.002964 -0.010392 -In 1.4067 1.4067 10.20354 0.007765 0.007765 -0.004306 -In 1.42267 10.23653 1.4015 0.010528 -0.015168 0.00871 -In 10.23653 1.42267 1.4015 -0.015168 0.010528 0.00871 -In 1.41542 7.3406 4.42662 -0.003007 -0.002695 -0.005962 -In 1.38703 4.46206 7.35889 -0.001634 -0.003273 -0.012734 -In 7.3406 1.41542 4.42662 -0.002695 -0.003007 -0.005962 -In 4.46206 1.38703 7.35889 -0.003273 -0.001634 -0.012734 -In 7.32205 4.35185 1.45546 0.011384 0.004342 0.009913 -In 4.35185 7.32205 1.45546 0.004342 0.011384 0.009913 -In 10.24761 4.4039 4.40181 -0.007014 0.005042 -0.00867 -In 4.4039 10.24761 4.40181 0.005042 -0.007014 -0.00867 -In 4.35266 4.35266 10.24837 0.001548 0.001548 -0.012933 -In 1.48511 1.48511 4.42073 -0.01242 -0.01242 -0.002506 -In 1.46577 4.41382 1.4537 -0.01778 0.000923 0.006583 -In 4.41382 1.46577 1.4537 0.000923 -0.01778 0.006583 -In 4.37794 4.37794 4.40367 0.009871 0.009871 0.001337 -P 11.56602 11.56602 8.96829 -0.003966 -0.003966 -0.008881 -P 11.55186 9.00816 11.58023 0.001128 -0.013182 0.012473 -P 9.00816 11.55186 11.58023 -0.013182 0.001128 0.012473 -P 11.65968 8.80746 5.91391 0.00042 -0.003466 -0.011974 -P 11.56212 6.02001 8.73917 -0.002539 -0.001536 -0.003102 -P 8.80746 11.65968 5.91391 -0.003466 0.00042 -0.011974 -P 8.82589 5.86657 0.022 0.007355 -0.006562 0.007507 -P 6.02001 11.56212 8.73917 -0.001536 -0.002539 -0.003102 -P 5.86657 8.82589 0.022 -0.006562 0.007355 0.007507 -P 8.76634 5.87567 5.8606 -0.00325 0.007114 -0.007398 -P 5.87567 8.76634 5.8606 0.007114 -0.00325 -0.007398 -P 5.8167 5.8167 8.73034 0.005689 0.005689 0.013234 -P 2.90211 8.79747 8.79065 0.009149 -0.003587 0.001836 -P 8.79747 2.90211 8.79065 -0.003587 0.009149 0.001836 -P 8.78726 8.78726 2.95044 -0.006276 -0.006276 0.002379 -P 2.94598 0.01426 -0.0141 0.007177 -0.011055 0.007992 -P 0.01426 2.94598 -0.0141 -0.011055 0.007177 0.007992 -P 0.03891 0.03891 2.92318 -0.015466 -0.015466 -0.001452 -P 2.92824 11.70071 5.8885 0.007374 -0.009867 -0.006915 -P 11.70071 2.92824 5.8885 -0.009867 0.007374 -0.006915 -P 2.88374 5.89409 11.6612 0.009712 -0.00059 0.016687 -P 11.69538 5.88444 2.90986 -0.004183 0.002098 0.014266 -P 5.89409 2.88374 11.6612 -0.00059 0.009712 0.016687 -P 5.88444 11.69538 2.90986 0.002098 -0.004183 0.014266 -P 2.90272 5.85391 5.86104 -0.002374 0.0176 -0.002875 -P 5.85391 2.90272 5.86104 0.0176 -0.002374 -0.002875 -P 5.82567 5.82567 2.89361 0.008864 0.008864 -0.002323 -P 2.90306 2.90306 8.75288 0.011544 0.011544 0.010835 -P 2.89838 8.79601 2.93531 0.008872 0.000766 0.004295 -P 8.79601 2.89838 2.93531 0.000766 0.008872 0.004295 -P 2.93274 2.93274 2.9149 -0.000833 -0.000833 0.007656 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08774044 stress="-22.17388 5.30826 1.88775 5.30826 -22.17388 1.88775 1.88775 1.88775 -19.33647" pbc="T T T" -In 9.9199 7.60292 7.39315 -0.018875 0.033866 -0.019829 -In 7.60292 9.9199 7.39315 0.033866 -0.018875 -0.019829 -In 7.13585 7.13585 10.39396 -0.024603 -0.024603 -0.002863 -In 1.39063 10.30385 7.39741 -0.00338 -0.00025 -0.009162 -In 1.34035 7.42911 10.27184 0.005648 -0.01885 0.000715 -In 10.30385 1.39063 7.39741 -0.00025 -0.00338 -0.009162 -In 10.3007 7.4465 1.41928 0.01567 -0.019098 -0.001473 -In 7.42911 1.34035 10.27184 -0.01885 0.005648 0.000715 -In 7.4465 10.3007 1.41928 -0.019098 0.01567 -0.001473 -In 10.27983 10.27983 4.37976 0.012115 0.012115 0.004763 -In 10.26597 4.40846 10.21028 -0.008212 0.000917 0.00735 -In 4.40846 10.26597 10.21028 0.000917 -0.008212 0.00735 -In 7.28536 7.28536 4.35994 0.012564 0.012564 0.008005 -In 7.34846 4.35446 7.30434 0.010843 0.001029 -0.009544 -In 4.35446 7.34846 7.30434 0.001029 0.010843 -0.009544 -In 1.40699 1.40699 10.20468 0.010914 0.010914 -0.010271 -In 1.42315 10.23605 1.4024 0.011688 -0.010178 0.005079 -In 10.23605 1.42315 1.4024 -0.010178 0.011688 0.005079 -In 1.41575 7.34098 4.42692 -0.005506 -0.008856 -0.010108 -In 1.3877 4.46196 7.35798 -0.0083 -0.004128 -0.010559 -In 7.34098 1.41575 4.42692 -0.008856 -0.005506 -0.010108 -In 4.46196 1.3877 7.35798 -0.004128 -0.0083 -0.010559 -In 7.32235 4.35236 1.45652 0.007202 -0.001564 0.003062 -In 4.35236 7.32235 1.45652 -0.001564 0.007202 0.003062 -In 10.24652 4.40416 4.40237 0.000754 0.004782 -0.014541 -In 4.40416 10.24652 4.40237 0.004782 0.000754 -0.014541 -In 4.35308 4.35308 10.24871 0.001699 0.001699 -0.018755 -In 1.4848 1.4848 4.42054 -0.012638 -0.012638 -0.005109 -In 1.46628 4.41302 1.45438 -0.023417 0.005714 0.006845 -In 4.41302 1.46628 1.45438 0.005714 -0.023417 0.006845 -In 4.37807 4.37807 4.40234 0.014051 0.014051 0.014159 -P 11.56757 11.56757 8.96634 -0.005026 -0.005026 -0.008081 -P 11.55406 9.00588 11.58181 -0.002904 -0.011095 0.009788 -P 9.00588 11.55406 11.58181 -0.011095 -0.002904 0.009788 -P 11.65954 8.80826 5.91268 0.002785 -0.009156 -0.007274 -P 11.56107 6.01995 8.73899 0.010677 2.3e-5 -0.008501 -P 8.80826 11.65954 5.91268 -0.009156 0.002785 -0.007274 -P 8.82543 5.86652 0.0223 0.016118 -0.012025 0.011165 -P 6.01995 11.56107 8.73899 2.3e-5 0.010677 -0.008501 -P 5.86652 8.82543 0.0223 -0.012025 0.016118 0.011165 -P 8.76595 5.87586 5.85993 -0.007911 0.005816 -0.005565 -P 5.87586 8.76595 5.85993 0.005816 -0.007911 -0.005565 -P 5.81648 5.81648 8.72873 0.013073 0.013073 0.036439 -P 2.90229 8.79728 8.79101 0.011481 -0.009005 -0.003307 -P 8.79728 2.90229 8.79101 -0.009005 0.011481 -0.003307 -P 8.78773 8.78773 2.9509 -0.011851 -0.011851 0.000447 -P 2.94637 0.01441 -0.01368 0.00624 -0.017136 0.006285 -P 0.01441 2.94637 -0.01368 -0.017136 0.00624 0.006285 -P 0.03854 0.03854 2.92318 -0.013688 -0.013688 -0.004513 -P 2.92784 11.70029 5.88744 0.013584 -0.00754 -0.000207 -P 11.70029 2.92784 5.88744 -0.00754 0.013584 -0.000207 -P 2.88439 5.89264 11.66211 0.010742 0.010367 0.017341 -P 11.69503 5.88419 2.9098 -0.001609 0.003534 0.018411 -P 5.89264 2.88439 11.66211 0.010367 0.010742 0.017341 -P 5.88419 11.69503 2.9098 0.003534 -0.001609 0.018411 -P 2.90376 5.85406 5.86095 -0.008741 0.016519 -0.008147 -P 5.85406 2.90376 5.86095 0.016519 -0.008741 -0.008147 -P 5.82587 5.82587 2.89385 0.010825 0.010825 -0.003696 -P 2.90385 2.90385 8.75274 0.005754 0.005754 0.013549 -P 2.89866 8.79596 2.93541 0.009571 -0.000863 0.007749 -P 8.79596 2.89866 2.93541 -0.000863 0.009571 0.007749 -P 2.93336 2.93336 2.91583 -0.010165 -0.010165 0.004784 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08974852 stress="-22.04338 5.47033 1.8783 5.47033 -22.04338 1.8783 1.8783 1.8783 -19.10618" pbc="T T T" -In 9.91854 7.6055 7.38845 -0.011531 0.026243 -0.003051 -In 7.6055 9.91854 7.38845 0.026243 -0.011531 -0.003051 -In 7.13116 7.13116 10.3984 -0.007433 -0.007433 0.023316 -In 1.39139 10.30226 7.39558 -0.000436 0.000379 -0.001062 -In 1.34262 7.42548 10.27193 0.001106 -0.012669 0.000833 -In 10.30226 1.39139 7.39558 0.000379 -0.000436 -0.001062 -In 10.30067 7.4449 1.42044 0.012513 -0.013421 0.00309 -In 7.42548 1.34262 10.27193 -0.012669 0.001106 0.000833 -In 7.4449 10.30067 1.42044 -0.013421 0.012513 0.00309 -In 10.28039 10.28039 4.37902 0.001881 0.001881 0.004298 -In 10.26491 4.40902 10.2099 0.001515 0.000733 0.001999 -In 4.40902 10.26491 10.2099 0.000733 0.001515 0.001999 -In 7.28745 7.28745 4.35924 -0.003094 -0.003094 0.004653 -In 7.34901 4.35493 7.30302 0.007448 0.006948 0.000787 -In 4.35493 7.34901 7.30302 0.006948 0.007448 0.000787 -In 1.40858 1.40858 10.20505 0.000599 0.000599 -0.003523 -In 1.42507 10.23431 1.40416 0.002752 -0.004364 -0.001316 -In 10.23431 1.42507 1.40416 -0.004364 0.002752 -0.001316 -In 1.41559 7.34051 4.42621 -0.001939 -0.00096 -0.009628 -In 1.38767 4.46138 7.35561 -0.004852 0.001292 -0.000114 -In 7.34051 1.41559 4.42621 -0.00096 -0.001939 -0.009628 -In 4.46138 1.38767 7.35561 0.001292 -0.004852 -0.000114 -In 7.32353 4.35288 1.45825 0.000742 -0.000339 -0.001055 -In 4.35288 7.32353 1.45825 -0.000339 0.000742 -0.001055 -In 10.24518 4.40503 4.4015 0.003393 0.006025 -0.002994 -In 4.40503 10.24518 4.4015 0.006025 0.003393 -0.002994 -In 4.35382 4.35382 10.24711 0.003859 0.003859 0.006085 -In 1.48301 1.48301 4.41972 -0.010199 -0.010199 -0.000507 -In 1.46439 4.41259 1.45603 -0.009977 0.006427 0.005783 -In 4.41259 1.46439 1.45603 0.006427 -0.009977 0.005783 -In 4.37978 4.37978 4.40213 0.008093 0.008093 0.012564 -P 11.56907 11.56907 8.96287 0.00234 0.00234 -0.000791 -P 11.55665 9.00165 11.58498 0.003862 -0.007669 0.001178 -P 9.00165 11.55665 11.58498 -0.007669 0.003862 0.001178 -P 11.65965 8.80831 5.91027 0.008891 -0.008408 -0.003458 -P 11.56085 6.01989 8.73783 0.005631 0.004611 -0.014504 -P 8.80831 11.65965 5.91027 -0.008408 0.008891 -0.003458 -P 8.8266 5.86514 0.02392 0.002963 -0.002707 0.004947 -P 6.01989 11.56085 8.73783 0.004611 0.005631 -0.014504 -P 5.86514 8.8266 0.02392 -0.002707 0.002963 0.004947 -P 8.76457 5.87675 5.85843 0.001361 2.7e-5 -0.000695 -P 5.87675 8.76457 5.85843 2.7e-5 0.001361 -0.000695 -P 5.81762 5.81762 8.73061 0.002627 0.002627 0.000427 -P 2.90379 8.79603 8.79112 -0.002043 -0.00625 -0.005201 -P 8.79603 2.90379 8.79112 -0.00625 -0.002043 -0.005201 -P 8.78706 8.78706 2.95154 0.002262 0.002262 -0.013554 -P 2.94758 0.01273 -0.01243 -0.005181 -0.010655 -0.004145 -P 0.01273 2.94758 -0.01243 -0.010655 -0.005181 -0.004145 -P 0.03654 0.03654 2.92267 0.001116 0.001116 -0.016205 -P 2.9288 11.6989 5.88601 0.004519 -0.002699 -0.00136 -P 11.6989 2.9288 5.88601 -0.002699 0.004519 -0.00136 -P 2.88642 5.89186 11.66521 0.002761 0.004492 0.009939 -P 11.69438 5.88424 2.91176 0.001027 0.001265 0.00862 -P 5.89186 2.88642 11.66521 0.004492 0.002761 0.009939 -P 5.88424 11.69438 2.91176 0.001265 0.001027 0.00862 -P 2.90416 5.85607 5.85993 -0.007178 -0.000343 -0.003624 -P 5.85607 2.90416 5.85993 -0.000343 -0.007178 -0.003624 -P 5.82731 5.82731 2.89376 0.011084 0.011084 0.000806 -P 2.90553 2.90553 8.75404 -0.003644 -0.003644 -0.01055 -P 2.90009 8.7958 2.93639 0.000146 -0.006136 0.010936 -P 8.7958 2.90009 2.93639 -0.006136 0.000146 0.010936 -P 2.93308 2.93308 2.91759 -0.008808 -0.008808 0.001166 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09020278 stress="-21.9594 5.5718 1.87264 5.5718 -21.9594 1.87264 1.87264 1.87264 -18.96025" pbc="T T T" -In 9.91768 7.60713 7.38548 -0.006968 0.021466 0.007503 -In 7.60713 9.91768 7.38548 0.021466 -0.006968 0.007503 -In 7.12821 7.12821 10.4012 0.003643 0.003643 0.03981 -In 1.39188 10.30126 7.39443 0.001401 0.00076 0.004035 -In 1.34405 7.42319 10.27198 -0.001782 -0.008733 0.000994 -In 10.30126 1.39188 7.39443 0.00076 0.001401 0.004035 -In 10.30065 7.44388 1.42117 0.010453 -0.009746 0.005938 -In 7.42319 1.34405 10.27198 -0.008733 -0.001782 0.000994 -In 7.44388 10.30065 1.42117 -0.009746 0.010453 0.005938 -In 10.28074 10.28074 4.37855 -0.004686 -0.004686 0.004081 -In 10.26425 4.40937 10.20966 0.007733 0.000572 -0.001391 -In 4.40937 10.26425 10.20966 0.000572 0.007733 -0.001391 -In 7.28877 7.28877 4.35879 -0.013146 -0.013146 0.002564 -In 7.34936 4.35523 7.3022 0.005303 0.010656 0.007338 -In 4.35523 7.34936 7.3022 0.010656 0.005303 0.007338 -In 1.40959 1.40959 10.20529 -0.005875 -0.005875 0.000747 -In 1.42629 10.23321 1.40527 -0.003011 -0.00073 -0.005416 -In 10.23321 1.42629 1.40527 -0.00073 -0.003011 -0.005416 -In 1.41549 7.34021 4.42576 0.000357 0.004093 -0.009277 -In 1.38766 4.46101 7.35411 -0.002644 0.004755 0.006616 -In 7.34021 1.41549 4.42576 0.004093 0.000357 -0.009277 -In 4.46101 1.38766 7.35411 0.004755 -0.002644 0.006616 -In 7.32428 4.3532 1.45934 -0.003363 0.000404 -0.003712 -In 4.3532 7.32428 1.45934 0.000404 -0.003363 -0.003712 -In 10.24433 4.40558 4.40096 0.005037 0.006809 0.00438 -In 4.40558 10.24433 4.40096 0.006809 0.005037 0.00438 -In 4.35428 4.35428 10.2461 0.005272 0.005272 0.022014 -In 1.48188 1.48188 4.41921 -0.008634 -0.008634 0.002375 -In 1.46319 4.41232 1.45706 -0.0014 0.006902 0.00503 -In 4.41232 1.46319 1.45706 0.006902 -0.0014 0.00503 -In 4.38087 4.38087 4.40199 0.00429 0.00429 0.011509 -P 11.57002 11.57002 8.96068 0.006952 0.006952 0.003789 -P 11.55828 8.99898 11.58698 0.008161 -0.005507 -0.00432 -P 8.99898 11.55828 11.58698 -0.005507 0.008161 -0.00432 -P 11.65972 8.80834 5.90874 0.012746 -0.007906 -0.001067 -P 11.56071 6.01984 8.73709 0.002578 0.007434 -0.018212 -P 8.80834 11.65972 5.90874 -0.007906 0.012746 -0.001067 -P 8.82734 5.86427 0.02495 -0.005315 0.003125 0.000994 -P 6.01984 11.56071 8.73709 0.007434 0.002578 -0.018212 -P 5.86427 8.82734 0.02495 0.003125 -0.005315 0.000994 -P 8.7637 5.87731 5.85749 0.007179 -0.003637 0.002407 -P 5.87731 8.7637 5.85749 -0.003637 0.007179 0.002407 -P 5.81834 5.81834 8.7318 -0.00401 -0.00401 -0.022435 -P 2.90473 8.79525 8.79118 -0.010553 -0.004555 -0.006393 -P 8.79525 2.90473 8.79118 -0.004555 -0.010553 -0.006393 -P 8.78664 8.78664 2.95195 0.011295 0.011295 -0.022492 -P 2.94833 0.01167 -0.01164 -0.012325 -0.006621 -0.010722 -P 0.01167 2.94833 -0.01164 -0.006621 -0.012325 -0.010722 -P 0.03528 0.03528 2.92235 0.01051 0.01051 -0.02371 -P 2.9294 11.69802 5.88512 -0.001209 0.00035 -0.002106 -P 11.69802 2.9294 5.88512 0.00035 -0.001209 -0.002106 -P 2.8877 5.89137 11.66717 -0.00227 0.000759 0.00529 -P 11.69398 5.88428 2.91299 0.002712 -0.000182 0.002407 -P 5.89137 2.8877 11.66717 0.000759 -0.00227 0.00529 -P 5.88428 11.69398 2.91299 -0.000182 0.002712 0.002407 -P 2.90442 5.85734 5.85928 -0.006173 -0.010998 -0.00079 -P 5.85734 2.90442 5.85928 -0.010998 -0.006173 -0.00079 -P 5.82822 5.82822 2.8937 0.011255 0.011255 0.003634 -P 2.90659 2.90659 8.75486 -0.009658 -0.009658 -0.02578 -P 2.90099 8.7957 2.937 -0.005852 -0.00949 0.012954 -P 8.7957 2.90099 2.937 -0.00949 -0.005852 0.012954 -P 2.9329 2.9329 2.9187 -0.007984 -0.007984 -0.001071 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09123718 stress="-21.88633 5.43896 1.78929 5.43896 -21.88633 1.78929 1.78929 1.78929 -18.86514" pbc="T T T" -In 9.91595 7.61143 7.38343 -0.003518 0.013502 0.008903 -In 7.61143 9.91595 7.38343 0.013502 -0.003518 0.008903 -In 7.12569 7.12569 10.40895 -0.010102 -0.010102 0.005517 -In 1.39254 10.30035 7.39377 0.001816 0.001931 0.00267 -In 1.34528 7.41981 10.27216 -0.002626 -0.001752 -0.003365 -In 10.30035 1.39254 7.39377 0.001931 0.001816 0.00267 -In 10.30192 7.44165 1.42264 0.006496 0.002783 -0.001461 -In 7.41981 1.34528 10.27216 -0.001752 -0.002626 -0.003365 -In 7.44165 10.30192 1.42264 0.002783 0.006496 -0.001461 -In 10.28051 10.28051 4.37859 0.003293 0.003293 -0.004358 -In 10.26454 4.4098 10.20925 0.004144 0.001461 -0.016855 -In 4.4098 10.26454 10.20925 0.001461 0.004144 -0.016855 -In 7.28847 7.28847 4.35867 0.006547 0.006547 0.001339 -In 7.35037 4.35685 7.30227 -0.002276 -0.006044 -0.002021 -In 4.35685 7.35037 7.30227 -0.006044 -0.002276 -0.002021 -In 1.40987 1.40987 10.20562 4.1e-5 4.1e-5 -0.00178 -In 1.42713 10.23201 1.40572 -0.000183 -0.006778 -0.004155 -In 10.23201 1.42713 1.40572 -0.006778 -0.000183 -0.004155 -In 1.41544 7.34042 4.42416 0.006655 -0.003902 0.006132 -In 1.38731 4.46123 7.35342 -0.001964 0.001107 0.000349 -In 7.34042 1.41544 4.42416 -0.003902 0.006655 0.006132 -In 4.46123 1.38731 7.35342 0.001107 -0.001964 0.000349 -In 7.32462 4.35357 1.45997 -0.001 -0.001919 0.005592 -In 4.35357 7.32462 1.45997 -0.001919 -0.001 0.005592 -In 10.24409 4.40698 4.40095 0.001473 -0.00354 0.008642 -In 4.40698 10.24409 4.40095 -0.00354 0.001473 0.008642 -In 4.35541 4.35541 10.24781 -0.007641 -0.007641 0.0029 -In 1.47967 1.47967 4.41899 -0.001415 -0.001415 0.002211 -In 1.46181 4.4129 1.45873 0.002276 -0.012468 -0.003795 -In 4.4129 1.46181 1.45873 -0.012468 0.002276 -0.003795 -In 4.38249 4.38249 4.40329 -0.007226 -0.007226 -0.00762 -P 11.57184 11.57184 8.95895 0.000769 0.000769 -0.001038 -P 11.56093 8.99561 11.58845 0.004367 -0.008988 -0.007895 -P 8.99561 11.56093 11.58845 -0.008988 0.004367 -0.007895 -P 11.66137 8.80739 5.90707 0.003551 0.003601 0.001764 -P 11.56089 6.02072 8.7341 -0.010078 0.006339 -0.004348 -P 8.80739 11.66137 5.90707 0.003601 0.003551 0.001764 -P 8.82743 5.86378 0.0261 0.008246 -0.00537 0.003374 -P 6.02072 11.56089 8.7341 0.006339 -0.010078 -0.004348 -P 5.86378 8.82743 0.0261 -0.00537 0.008246 0.003374 -P 8.76372 5.87743 5.85684 0.010305 0.008068 0.007177 -P 5.87743 8.76372 5.85684 0.008068 0.010305 0.007177 -P 5.81857 5.81857 8.73021 0.006776 0.006776 0.010413 -P 2.90438 8.79389 8.79046 -0.004369 0.00067 0.004546 -P 8.79389 2.90438 8.79046 0.00067 -0.004369 0.004546 -P 8.78761 8.78761 2.94957 -0.000231 -0.000231 -0.004122 -P 2.94757 0.00978 -0.01218 0.001362 0.008676 -0.002424 -P 0.00978 2.94757 -0.01218 0.008676 0.001362 -0.002424 -P 0.03532 0.03532 2.91909 0.001209 0.001209 -0.005431 -P 2.92986 11.69718 5.88395 -0.00495 0.00297 0.002345 -P 11.69718 2.92986 5.88395 0.00297 -0.00495 0.002345 -P 2.88871 5.89097 11.6698 -0.007913 -0.004198 -0.002755 -P 11.6939 5.88429 2.91453 0.001305 -0.004455 -0.004267 -P 5.89097 2.88871 11.6698 -0.004198 -0.007913 -0.002755 -P 5.88429 11.6939 2.91453 -0.004455 0.001305 -0.004267 -P 2.90391 5.85725 5.85854 0.001501 0.000644 0.006697 -P 5.85725 2.90391 5.85854 0.000644 0.001501 0.006697 -P 5.83054 5.83054 2.89409 -0.008751 -0.008751 -0.003123 -P 2.90646 2.90646 8.75249 -0.000218 -0.000218 0.000794 -P 2.90117 8.79442 2.93923 0.002163 0.003461 -0.004336 -P 8.79442 2.90117 2.93923 0.003461 0.002163 -0.004336 -P 2.93172 2.93172 2.91969 0.004367 0.004367 0.003271 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.091241 stress="-21.88441 5.43857 1.78859 5.43857 -21.88441 1.78859 1.78859 1.78859 -18.86237" pbc="T T T" -In 9.91593 7.61148 7.3834 -0.00352 0.01351 0.00887 -In 7.61148 9.91593 7.3834 0.01351 -0.00352 0.00887 -In 7.12566 7.12566 10.40904 -0.01033 -0.01033 0.005212 -In 1.39255 10.30033 7.39377 0.001847 0.001909 0.002627 -In 1.34529 7.41977 10.27217 -0.002616 -0.001722 -0.003412 -In 10.30033 1.39255 7.39377 0.001909 0.001847 0.002627 -In 10.30194 7.44163 1.42266 0.006464 0.002901 -0.001525 -In 7.41977 1.34529 10.27217 -0.001722 -0.002616 -0.003412 -In 7.44163 10.30194 1.42266 0.002901 0.006464 -0.001525 -In 10.2805 10.2805 4.37859 0.003372 0.003372 -0.004458 -In 10.26454 4.40981 10.20925 0.004118 0.001476 -0.017061 -In 4.40981 10.26454 10.20925 0.001476 0.004118 -0.017061 -In 7.28847 7.28847 4.35866 0.006767 0.006767 0.001312 -In 7.35039 4.35687 7.30227 -0.002342 -0.006213 -0.002127 -In 4.35687 7.35039 7.30227 -0.006213 -0.002342 -0.002127 -In 1.40988 1.40988 10.20563 0.000119 0.000119 -0.001806 -In 1.42715 10.23199 1.40572 -0.000126 -0.006874 -0.004134 -In 10.23199 1.42715 1.40572 -0.006874 -0.000126 -0.004134 -In 1.41544 7.34043 4.42414 0.006731 -0.003987 0.006282 -In 1.3873 4.46124 7.35342 -0.001965 0.001068 0.000258 -In 7.34043 1.41544 4.42414 -0.003987 0.006731 0.006282 -In 4.46124 1.3873 7.35342 0.001068 -0.001965 0.000258 -In 7.32462 4.35358 1.45998 -0.000961 -0.001932 0.005713 -In 4.35358 7.32462 1.45998 -0.001932 -0.000961 0.005713 -In 10.24409 4.40699 4.40095 0.00142 -0.003639 0.0087 -In 4.40699 10.24409 4.40095 -0.003639 0.00142 0.0087 -In 4.35542 4.35542 10.24783 -0.007769 -0.007769 0.002711 -In 1.47964 1.47964 4.41898 -0.001369 -0.001369 0.002198 -In 1.46179 4.4129 1.45876 0.002292 -0.012696 -0.003868 -In 4.4129 1.46179 1.45876 -0.012696 0.002292 -0.003868 -In 4.38251 4.38251 4.4033 -0.007337 -0.007337 -0.007818 -P 11.57186 11.57186 8.95893 0.000691 0.000691 -0.001085 -P 11.56097 8.99557 11.58847 0.004338 -0.009034 -0.007938 -P 8.99557 11.56097 11.58847 -0.009034 0.004338 -0.007938 -P 11.66139 8.80737 5.90705 0.00344 0.003741 0.00179 -P 11.56089 6.02073 8.73406 -0.010214 0.006314 -0.004174 -P 8.80737 11.66139 5.90705 0.003741 0.00344 0.00179 -P 8.82743 5.86377 0.02612 0.008393 -0.005472 0.003413 -P 6.02073 11.56089 8.73406 0.006314 -0.010214 -0.004174 -P 5.86377 8.82743 0.02612 -0.005472 0.008393 0.003413 -P 8.76372 5.87743 5.85683 0.010338 0.008206 0.007226 -P 5.87743 8.76372 5.85683 0.008206 0.010338 0.007226 -P 5.81857 5.81857 8.7302 0.006903 0.006903 0.010808 -P 2.90437 8.79388 8.79045 -0.004281 0.000726 0.004662 -P 8.79388 2.90437 8.79045 0.000726 -0.004281 0.004662 -P 8.78762 8.78762 2.94954 -0.000367 -0.000367 -0.003891 -P 2.94756 0.00975 -0.01219 0.001532 0.008854 -0.002324 -P 0.00975 2.94756 -0.01219 0.008854 0.001532 -0.002324 -P 0.03532 0.03532 2.91905 0.001105 0.001105 -0.005201 -P 2.92987 11.69717 5.88394 -0.004999 0.003 0.002399 -P 11.69717 2.92987 5.88394 0.003 -0.004999 0.002399 -P 2.88873 5.89096 11.66983 -0.00798 -0.004255 -0.00286 -P 11.6939 5.88429 2.91455 0.001286 -0.004505 -0.004351 -P 5.89096 2.88873 11.66983 -0.004255 -0.00798 -0.00286 -P 5.88429 11.6939 2.91455 -0.004505 0.001286 -0.004351 -P 2.9039 5.85725 5.85853 0.0016 0.000773 0.006776 -P 5.85725 2.9039 5.85853 0.000773 0.0016 0.006776 -P 5.83056 5.83056 2.8941 -0.008985 -0.008985 -0.003192 -P 2.90645 2.90645 8.75246 -0.000115 -0.000115 0.0011 -P 2.90117 8.79441 2.93926 0.002256 0.003609 -0.004544 -P 8.79441 2.90117 2.93926 0.003609 0.002256 -0.004544 -P 2.93171 2.93171 2.9197 0.004508 0.004508 0.003315 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09192708 stress="-21.8695 5.40471 1.77867 5.40471 -21.8695 1.77867 1.77867 1.77867 -18.83816" pbc="T T T" -In 9.91474 7.61502 7.38361 -0.001637 0.013848 0.005666 -In 7.61502 9.91474 7.38361 0.013848 -0.001637 0.005666 -In 7.12328 7.12328 10.41305 -0.006047 -0.006047 0.011886 -In 1.39306 10.30018 7.39381 -0.000249 0.001091 0.001246 -In 1.3455 7.41809 10.27182 -0.00101 -0.005065 -0.005001 -In 10.30018 1.39306 7.39381 0.001091 -0.000249 0.001246 -In 10.30329 7.44102 1.42311 0.001697 0.003243 -0.003452 -In 7.41809 1.3455 10.27182 -0.005065 -0.00101 -0.005001 -In 7.44102 10.30329 1.42311 0.003243 0.001697 -0.003452 -In 10.28082 10.28082 4.37805 0.004636 0.004636 -0.004472 -In 10.26518 4.41018 10.20695 0.001955 -0.001152 -0.006278 -In 4.41018 10.26518 10.20695 -0.001152 0.001955 -0.006278 -In 7.28918 7.28918 4.35877 0.004596 0.004596 -0.000877 -In 7.35053 4.3568 7.30204 0.001844 -0.000337 6.3e-5 -In 4.3568 7.35053 7.30204 -0.000337 0.001844 6.3e-5 -In 1.41001 1.41001 10.20554 0.002092 0.002092 -0.002371 -In 1.4275 10.23062 1.4054 0.002268 -0.002767 -0.007971 -In 10.23062 1.4275 1.4054 -0.002767 0.002268 -0.007971 -In 1.41625 7.34002 4.42422 0.00278 -0.004255 0.003674 -In 1.38691 4.46146 7.35315 -0.003166 0.000186 0.00013 -In 7.34002 1.41625 4.42422 -0.004255 0.00278 0.003674 -In 4.46146 1.38691 7.35315 0.000186 -0.003166 0.00013 -In 7.32465 4.3535 1.46097 -0.00097 -0.004506 -0.001395 -In 4.3535 7.32465 1.46097 -0.004506 -0.00097 -0.001395 -In 10.24417 4.40715 4.40203 0.000697 -0.00273 0.003945 -In 4.40715 10.24417 4.40203 -0.00273 0.000697 0.003945 -In 4.35494 4.35494 10.24891 -0.005355 -0.005355 -0.005818 -In 1.47851 1.47851 4.41916 0.002634 0.002634 -0.00417 -In 1.46148 4.41158 1.459 0.002385 -0.009259 -0.002584 -In 4.41158 1.46148 1.459 -0.009259 0.002385 -0.002584 -In 4.3823 4.3823 4.40289 -0.004046 -0.004046 -0.000472 -P 11.57273 11.57273 8.95804 -0.002171 -0.002171 -0.000601 -P 11.56265 8.99299 11.58812 0.000181 -0.001867 -0.005459 -P 8.99299 11.56265 11.58812 -0.001867 0.000181 -0.005459 -P 11.66253 8.80743 5.90655 -0.002709 0.006801 0.000652 -P 11.5597 6.02189 8.73224 -0.005349 0.006058 -0.002521 -P 8.80743 11.66253 5.90655 0.006801 -0.002709 0.000652 -P 8.82851 5.86288 0.02704 0.006132 -0.006989 -0.000761 -P 6.02189 11.5597 8.73224 0.006058 -0.005349 -0.002521 -P 5.86288 8.82851 0.02704 -0.006989 0.006132 -0.000761 -P 8.76501 5.8785 5.85745 0.002576 0.006579 0.008342 -P 5.8785 8.76501 5.85745 0.006579 0.002576 0.008342 -P 5.81953 5.81953 8.73085 -0.003005 -0.003005 0.008658 -P 2.90369 8.79338 8.79072 0.000706 -0.000151 0.00181 -P 8.79338 2.90369 8.79072 -0.000151 0.000706 0.00181 -P 8.78799 8.78799 2.94803 -0.000431 -0.000431 0.002778 -P 2.94742 0.01003 -0.01271 0.002964 -0.000264 -0.00467 -P 0.01003 2.94742 -0.01271 -0.000264 0.002964 -0.00467 -P 0.03547 0.03547 2.91699 -0.002377 -0.002377 -5.1e-5 -P 2.92945 11.69718 5.88373 -0.002634 0.003254 0.005203 -P 11.69718 2.92945 5.88373 0.003254 -0.002634 0.005203 -P 2.88817 5.89026 11.67061 -0.003531 -0.002137 -0.002176 -P 11.69403 5.88374 2.91467 0.005179 -0.006136 0.000562 -P 5.89026 2.88817 11.67061 -0.002137 -0.003531 -0.002176 -P 5.88374 11.69403 2.91467 -0.006136 0.005179 0.000562 -P 2.90388 5.85731 5.85905 0.006272 -0.002957 0.002565 -P 5.85731 2.90388 5.85905 -0.002957 0.006272 0.002565 -P 5.83045 5.83045 2.89387 -0.005252 -0.005252 0.005265 -P 2.90638 2.90638 8.75157 0.002001 0.002001 0.006589 -P 2.90153 8.7943 2.93966 0.002548 0.005829 -0.001163 -P 8.7943 2.90153 2.93966 0.005829 0.002548 -0.001163 -P 2.93176 2.93176 2.92054 -0.002519 -0.002519 0.002802 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09232121 stress="-21.85087 5.3634 1.7665 5.3634 -21.85087 1.7665 1.7665 1.7665 -18.80742" pbc="T T T" -In 9.91329 7.61936 7.38387 0.000974 0.013763 0.001563 -In 7.61936 9.91329 7.38387 0.013763 0.000974 0.001563 -In 7.12037 7.12037 10.41796 -0.000759 -0.000759 0.020048 -In 1.39369 10.29998 7.39386 -0.00289 5.5e-5 -0.000445 -In 1.34575 7.41603 10.27139 0.000996 -0.00908 -0.006947 -In 10.29998 1.39369 7.39386 5.5e-5 -0.00289 -0.000445 -In 10.30495 7.44028 1.42366 -0.004339 0.003697 -0.005836 -In 7.41603 1.34575 10.27139 -0.00908 0.000996 -0.006947 -In 7.44028 10.30495 1.42366 0.003697 -0.004339 -0.005836 -In 10.28122 10.28122 4.37739 0.006094 0.006094 -0.00442 -In 10.26596 4.41063 10.20413 -0.000829 -0.004424 0.007175 -In 4.41063 10.26596 10.20413 -0.004424 -0.000829 0.007175 -In 7.29005 7.29005 4.3589 0.001848 0.001848 -0.003612 -In 7.35071 4.35671 7.30176 0.00695 0.00693 0.002838 -In 4.35671 7.35071 7.30176 0.00693 0.00695 0.002838 -In 1.41018 1.41018 10.20545 0.004481 0.004481 -0.003028 -In 1.42793 10.22894 1.40501 0.005165 0.002399 -0.012623 -In 10.22894 1.42793 1.40501 0.002399 0.005165 -0.012623 -In 1.41724 7.33952 4.42433 -0.002168 -0.004545 0.000397 -In 1.38643 4.46174 7.35282 -0.004566 -0.000937 2.8e-5 -In 7.33952 1.41724 4.42433 -0.004545 -0.002168 0.000397 -In 4.46174 1.38643 7.35282 -0.000937 -0.004566 2.8e-5 -In 7.32468 4.35341 1.46218 -0.000931 -0.007589 -0.010255 -In 4.35341 7.32468 1.46218 -0.007589 -0.000931 -0.010255 -In 10.24426 4.40733 4.40335 -0.000203 -0.001584 -0.00203 -In 4.40733 10.24426 4.40335 -0.001584 -0.000203 -0.00203 -In 4.35436 4.35436 10.25023 -0.002325 -0.002325 -0.016317 -In 1.47713 1.47713 4.41938 0.007617 0.007617 -0.011981 -In 1.46109 4.40995 1.4593 0.002515 -0.004832 -0.001007 -In 4.40995 1.46109 1.4593 -0.004832 0.002515 -0.001007 -In 4.38205 4.38205 4.40239 0.000106 0.000106 0.008654 -P 11.5738 11.5738 8.95695 -0.00568 -0.00568 3.6e-5 -P 11.56472 8.98983 11.5877 -0.004904 0.006964 -0.002372 -P 8.98983 11.56472 11.5877 0.006964 -0.004904 -0.002372 -P 11.66393 8.80749 5.90594 -0.010301 0.010537 -0.000648 -P 11.55824 6.02332 8.73001 0.000648 0.005737 -0.000408 -P 8.80749 11.66393 5.90594 0.010537 -0.010301 -0.000648 -P 8.82984 5.86178 0.02817 0.003215 -0.008809 -0.005875 -P 6.02332 11.55824 8.73001 0.005737 0.000648 -0.000408 -P 5.86178 8.82984 0.02817 -0.008809 0.003215 -0.005875 -P 8.76659 5.87981 5.8582 -0.006932 0.004602 0.009708 -P 5.87981 8.76659 5.8582 0.004602 -0.006932 0.009708 -P 5.8207 5.8207 8.73165 -0.015052 -0.015052 0.005973 -P 2.90285 8.79277 8.79104 0.006855 -0.001178 -0.001726 -P 8.79277 2.90285 8.79104 -0.001178 0.006855 -0.001726 -P 8.78846 8.78846 2.94618 -0.000492 -0.000492 0.010987 -P 2.94725 0.01038 -0.01335 0.004709 -0.011366 -0.007525 -P 0.01038 2.94725 -0.01335 -0.011366 0.004709 -0.007525 -P 0.03566 0.03566 2.91447 -0.006632 -0.006632 0.00635 -P 2.92893 11.69719 5.88348 0.000288 0.003549 0.00865 -P 11.69719 2.92893 5.88348 0.003549 0.000288 0.00865 -P 2.88749 5.8894 11.67157 0.001904 0.000425 -0.001423 -P 11.69418 5.88306 2.91483 0.009936 -0.008134 0.006562 -P 5.8894 2.88749 11.67157 0.000425 0.001904 -0.001423 -P 5.88306 11.69418 2.91483 -0.008134 0.009936 0.006562 -P 2.90385 5.85738 5.85968 0.011955 -0.007513 -0.002633 -P 5.85738 2.90385 5.85968 -0.007513 0.011955 -0.002633 -P 5.83031 5.83031 2.8936 -0.000728 -0.000728 0.015573 -P 2.9063 2.9063 8.75048 0.004553 0.004553 0.013362 -P 2.90196 8.79417 2.94015 0.002871 0.00851 0.002983 -P 8.79417 2.90196 2.94015 0.00851 0.002871 0.002983 -P 2.93182 2.93182 2.92156 -0.011127 -0.011127 0.002074 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09282988 stress="-21.84816 5.41309 1.74642 5.41309 -21.84816 1.74642 1.74642 1.74642 -18.79393" pbc="T T T" -In 9.91255 7.62257 7.38411 0.000583 0.01055 -6.5e-5 -In 7.62257 9.91255 7.38411 0.01055 0.000583 -6.5e-5 -In 7.11874 7.11874 10.42186 -0.003708 -0.003708 0.013832 -In 1.39386 10.29988 7.39386 -0.002938 -0.001045 -0.000205 -In 1.34594 7.41435 10.27074 0.001494 -0.005028 -0.005148 -In 10.29988 1.39386 7.39386 -0.001045 -0.002938 -0.000205 -In 10.30559 7.4401 1.4236 -0.004932 0.000527 -0.002031 -In 7.41435 1.34594 10.27074 -0.005028 0.001494 -0.005148 -In 7.4401 10.30559 1.4236 0.000527 -0.004932 -0.002031 -In 10.2818 10.2818 4.37676 0.003462 0.003462 -0.003696 -In 10.26634 4.4106 10.20304 -0.001951 -0.001828 0.004887 -In 4.4106 10.26634 10.20304 -0.001828 -0.001951 0.004887 -In 7.29064 7.29064 4.35875 -0.00083 -0.00083 -0.0002 -In 7.35124 4.35709 7.30178 0.003039 0.008908 0.003934 -In 4.35709 7.35124 7.30178 0.008908 0.003039 0.003934 -In 1.41055 1.41055 10.20521 0.001391 0.001391 -0.003274 -In 1.42848 10.22816 1.40402 0.003034 0.004537 -0.00837 -In 10.22816 1.42848 1.40402 0.004537 0.003034 -0.00837 -In 1.41765 7.33898 4.42441 -0.002141 -0.001165 0.002205 -In 1.38589 4.46184 7.35265 -0.000651 0.000812 0.001365 -In 7.33898 1.41765 4.42441 -0.001165 -0.002141 0.002205 -In 4.46184 1.38589 7.35265 0.000812 -0.000651 0.001365 -In 7.32464 4.35289 1.46221 -0.001418 -0.005213 -0.006182 -In 4.35289 7.32464 1.46221 -0.005213 -0.001418 -0.006182 -In 10.2443 4.40734 4.40394 -0.000562 0.001764 0.001294 -In 4.40734 10.2443 4.40394 0.001764 -0.000562 0.001294 -In 4.3539 4.3539 10.24995 0.000562 0.000562 -0.010671 -In 1.47684 1.47684 4.41876 0.00316 0.00316 -0.006931 -In 1.46104 4.40877 1.4594 0.001351 -0.001829 -0.001929 -In 4.40877 1.46104 1.4594 -0.001829 0.001351 -0.001929 -In 4.38192 4.38192 4.40264 -0.000649 -0.000649 0.005765 -P 11.57404 11.57404 8.95636 -0.004537 -0.004537 0.003733 -P 11.56555 8.98853 11.58732 -0.005112 0.008014 -0.003741 -P 8.98853 11.56555 11.58732 0.008014 -0.005112 -0.003741 -P 11.66406 8.80817 5.90557 -0.006982 0.006823 -0.003147 -P 11.55749 6.02445 8.72878 0.000236 0.001406 0.000788 -P 8.80817 11.66406 5.90557 0.006823 -0.006982 -0.003147 -P 8.83075 5.86065 0.02843 0.000838 -0.00591 -0.002878 -P 6.02445 11.55749 8.72878 0.001406 0.000236 0.000788 -P 5.86065 8.83075 0.02843 -0.00591 0.000838 -0.002878 -P 8.76703 5.8808 5.8592 -0.005113 0.004417 0.005304 -P 5.8808 8.76703 5.8592 0.004417 -0.005113 0.005304 -P 5.82042 5.82042 8.73246 -0.010597 -0.010597 0.005748 -P 2.90281 8.79237 8.79111 0.005217 -0.000417 -0.002601 -P 8.79237 2.90281 8.79111 -0.000417 0.005217 -0.002601 -P 8.78868 8.78868 2.94584 0.000588 0.000588 0.009078 -P 2.94744 0.00987 -0.01415 0.003034 -0.007453 -0.005646 -P 0.00987 2.94744 -0.01415 -0.007453 0.003034 -0.005646 -P 0.03535 0.03535 2.91348 -0.002459 -0.002459 0.000841 -P 2.92867 11.69741 5.88387 -0.000402 0.002329 0.004769 -P 11.69741 2.92867 5.88387 0.002329 -0.000402 0.004769 -P 2.88724 5.88895 11.67201 0.002974 -0.002828 -0.002615 -P 11.69488 5.88219 2.91531 0.006159 -0.004534 0.003681 -P 5.88895 2.88724 11.67201 -0.002828 0.002974 -0.002615 -P 5.88219 11.69488 2.91531 -0.004534 0.006159 0.003681 -P 2.90457 5.85696 5.85987 0.00777 -0.003419 0.00012 -P 5.85696 2.90457 5.85987 -0.003419 0.00777 0.00012 -P 5.83019 5.83019 2.8944 0.001079 0.001079 0.008163 -P 2.90653 2.90653 8.7507 0.001428 0.001428 0.007094 -P 2.90238 8.79462 2.9406 -0.000474 0.004848 0.002201 -P 8.79462 2.90238 2.9406 0.004848 -0.000474 0.002201 -P 2.93118 2.93118 2.92225 -0.006211 -0.006211 -0.001468 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09325072 stress="-21.84754 5.4867 1.71599 5.4867 -21.84754 1.71599 1.71599 1.71599 -18.77888" pbc="T T T" -In 9.91144 7.62745 7.38447 9.9e-5 0.005508 -0.002536 -In 7.62745 9.91144 7.38447 0.005508 9.9e-5 -0.002536 -In 7.11625 7.11625 10.42781 -0.008265 -0.008265 0.004375 -In 1.39412 10.29972 7.39386 -0.002875 -0.00266 0.000163 -In 1.34625 7.41179 10.26974 0.002289 0.000956 -0.002453 -In 10.29972 1.39412 7.39386 -0.00266 -0.002875 0.000163 -In 10.30657 7.43983 1.42352 -0.005621 -0.004392 0.003838 -In 7.41179 1.34625 10.26974 0.000956 0.002289 -0.002453 -In 7.43983 10.30657 1.42352 -0.004392 -0.005621 0.003838 -In 10.28269 10.28269 4.3758 -0.000554 -0.000554 -0.002646 -In 10.26691 4.41056 10.20137 -0.003621 0.002226 0.001104 -In 4.41056 10.26691 10.20137 0.002226 -0.003621 0.001104 -In 7.29153 7.29153 4.35853 -0.004847 -0.004847 0.005055 -In 7.35203 4.35766 7.30181 -0.002953 0.011814 0.005519 -In 4.35766 7.35203 7.30181 0.011814 -0.002953 0.005519 -In 1.41111 1.41111 10.20484 -0.003319 -0.003319 -0.003697 -In 1.42932 10.22699 1.40252 -0.000192 0.007618 -0.001801 -In 10.22699 1.42932 1.40252 0.007618 -0.000192 -0.001801 -In 1.41827 7.33814 4.42454 -0.001929 0.003959 0.004948 -In 1.38506 4.46198 7.35238 0.005286 0.003571 0.003266 -In 7.33814 1.41827 4.42454 0.003959 -0.001929 0.004948 -In 4.46198 1.38506 7.35238 0.003571 0.005286 0.003266 -In 7.32458 4.35211 1.46226 -0.002114 -0.001555 0.00027 -In 4.35211 7.32458 1.46226 -0.001555 -0.002114 0.00027 -In 10.24435 4.40735 4.40485 -0.001029 0.006885 0.006505 -In 4.40735 10.24435 4.40485 0.006885 -0.001029 0.006505 -In 4.35319 4.35319 10.24952 0.004962 0.004962 -0.001803 -In 1.4764 1.4764 4.41782 -0.003866 -0.003866 0.000953 -In 1.46095 4.40698 1.45955 -0.000489 0.00267 -0.003282 -In 4.40698 1.46095 1.45955 0.00267 -0.000489 -0.003282 -In 4.38171 4.38171 4.40303 -0.001874 -0.001874 0.001141 -P 11.57439 11.57439 8.95546 -0.002794 -0.002794 0.009272 -P 11.56681 8.98655 11.58675 -0.005465 0.00961 -0.005852 -P 8.98655 11.56681 11.58675 0.00961 -0.005465 -0.005852 -P 11.66427 8.80921 5.905 -0.001981 0.001177 -0.00695 -P 11.55634 6.02617 8.72689 -0.00039 -0.005104 0.002526 -P 8.80921 11.66427 5.905 0.001177 -0.001981 -0.00695 -P 8.83215 5.85892 0.02882 -0.002763 -0.001495 0.001639 -P 6.02617 11.55634 8.72689 -0.005104 -0.00039 0.002526 -P 5.85892 8.83215 0.02882 -0.001495 -0.002763 0.001639 -P 8.76769 5.88232 5.86073 -0.002365 0.00421 -0.001351 -P 5.88232 8.76769 5.86073 0.00421 -0.002365 -0.001351 -P 5.81999 5.81999 8.73368 -0.003887 -0.003887 0.005426 -P 2.90275 8.79175 8.79122 0.002704 0.000716 -0.003887 -P 8.79175 2.90275 8.79122 0.000716 0.002704 -0.003887 -P 8.78901 8.78901 2.94532 0.00223 0.00223 0.006078 -P 2.94773 0.0091 -0.01539 0.000486 -0.001542 -0.0028 -P 0.0091 2.94773 -0.01539 -0.001542 0.000486 -0.0028 -P 0.03489 0.03489 2.91198 0.00394 0.00394 -0.007676 -P 2.92826 11.69775 5.88446 -0.001473 0.000476 -0.001191 -P 11.69775 2.92826 5.88446 0.000476 -0.001473 -0.001191 -P 2.88686 5.88828 11.67267 0.004597 -0.00774 -0.004372 -P 11.69593 5.88087 2.91605 0.000451 0.000921 -0.000657 -P 5.88828 2.88686 11.67267 -0.00774 0.004597 -0.004372 -P 5.88087 11.69593 2.91605 0.000921 0.000451 -0.000657 -P 2.90566 5.85632 5.86015 0.001419 0.002806 0.004344 -P 5.85632 2.90566 5.86015 0.002806 0.001419 0.004344 -P 5.83001 5.83001 2.89562 0.003881 0.003881 -0.003057 -P 2.90688 2.90688 8.75104 -0.003339 -0.003339 -0.002545 -P 2.90301 8.79531 2.94128 -0.005571 -0.000681 0.001 -P 8.79531 2.90301 2.94128 -0.000681 -0.005571 0.001 -P 2.9302 2.9302 2.9233 0.001278 0.001278 -0.006854 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-294.98128197 stress="-25.79282 6.39847 1.99428 6.39847 -25.79282 1.99428 1.99428 1.99428 -22.24731" pbc="T T T" -In 9.87353 7.65052 7.42589 0.048959 -0.041977 -0.032583 -In 7.65052 9.87353 7.42589 -0.041977 0.048959 -0.032583 -In 7.18954 7.18954 10.33891 -0.054119 -0.054119 0.043747 -In 1.35326 10.32695 7.41107 0.075876 -0.046913 -0.002798 -In 1.30279 7.47475 10.26939 0.06845 -0.023135 0.008582 -In 10.32695 1.35326 7.41107 -0.046913 0.075876 -0.002798 -In 10.30672 7.46481 1.40758 -0.007476 -0.039275 0.027846 -In 7.47475 1.30279 10.26939 -0.023135 0.06845 0.008582 -In 7.46481 10.30672 1.40758 -0.039275 -0.007476 0.027846 -In 10.26517 10.26517 4.39063 0.004621 0.004621 0.000863 -In 10.25488 4.42075 10.21178 0.055911 -0.12657 0.058608 -In 4.42075 10.25488 10.21178 -0.12657 0.055911 0.058608 -In 7.29722 7.29722 4.3684 0.026665 0.026665 0.015712 -In 7.35085 4.37291 7.29253 0.072216 -0.103347 0.095634 -In 4.37291 7.35085 7.29253 -0.103347 0.072216 0.095634 -In 1.37143 1.37143 10.18412 0.075695 0.075695 0.026617 -In 1.38496 10.22855 1.39217 0.08618 -0.021343 0.005455 -In 10.22855 1.38496 1.39217 -0.021343 0.08618 0.005455 -In 1.40397 7.35443 4.43702 0.049069 0.014865 -0.101794 -In 1.3556 4.49579 7.35553 0.123399 -0.197915 0.062018 -In 7.35443 1.40397 4.43702 0.014865 0.049069 -0.101794 -In 4.49579 1.3556 7.35553 -0.197915 0.123399 0.062018 -In 7.32268 4.38792 1.45593 0.021183 -0.157798 -0.036951 -In 4.38792 7.32268 1.45593 -0.157798 0.021183 -0.036951 -In 10.23799 4.41522 4.40851 0.028972 -0.086004 -0.060634 -In 4.41522 10.23799 4.40851 -0.086004 0.028972 -0.060634 -In 4.36931 4.36931 10.25763 -0.078949 -0.078949 0.043803 -In 1.47428 1.47428 4.40041 0.053987 0.053987 0.054842 -In 1.45625 4.41716 1.44444 0.027102 -0.027341 0.024384 -In 4.41716 1.45625 1.44444 -0.027341 0.027102 0.024384 -In 4.38059 4.38059 4.3972 -0.02052 -0.02052 0.117363 -P 11.49276 11.49276 9.02964 0.094459 0.094459 -0.071315 -P 11.47343 9.07096 11.54628 0.104789 -0.06461 0.032616 -P 9.07096 11.47343 11.54628 -0.06461 0.104789 0.032616 -P 11.63708 8.8071 5.93219 0.046384 -0.012436 -0.023209 -P 11.52574 6.05981 8.73981 0.040431 -0.08883 0.022682 -P 8.8071 11.63708 5.93219 -0.012436 0.046384 -0.023209 -P 8.82454 5.89403 0.01425 0.02492 -0.048233 0.000399 -P 6.05981 11.52574 8.73981 -0.08883 0.040431 0.022682 -P 5.89403 8.82454 0.01425 -0.048233 0.02492 0.000399 -P 8.77266 5.90538 5.87131 0.044751 -0.086693 -0.006397 -P 5.90538 8.77266 5.87131 -0.086693 0.044751 -0.006397 -P 5.83374 5.83374 8.73301 -0.027732 -0.027732 0.016743 -P 2.88997 8.80983 8.78206 0.089801 -0.033804 -0.029726 -P 8.80983 2.88997 8.78206 -0.033804 0.089801 -0.029726 -P 8.78388 8.78388 2.94892 0.021277 0.021277 -0.02125 -P 2.92328 0.00731 -0.00766 0.135301 -0.057042 -0.09613 -P 0.00731 2.92328 -0.00766 -0.057042 0.135301 -0.09613 -P 0.01776 0.01776 2.93577 0.023535 0.023535 -0.03697 -P 2.9078 11.69638 5.88818 0.139102 -0.022349 0.013177 -P 11.69638 2.9078 5.88818 -0.022349 0.139102 0.013177 -P 2.86149 5.9298 11.66245 0.133156 -0.08225 -0.018531 -P 11.6896 5.89767 2.90187 7.2e-5 -0.020461 0.073157 -P 5.9298 2.86149 11.66245 -0.08225 0.133156 -0.018531 -P 5.89767 11.6896 2.90187 -0.020461 7.2e-5 0.073157 -P 2.90189 5.87051 5.86427 0.004571 -0.074634 -0.05427 -P 5.87051 2.90189 5.86427 -0.074634 0.004571 -0.05427 -P 5.84386 5.84386 2.91927 -0.08031 -0.08031 -0.101324 -P 2.89831 2.89831 8.77721 0.022636 0.022636 -0.195284 -P 2.89683 8.79944 2.91163 0.004563 -0.015003 0.132132 -P 8.79944 2.89683 2.91163 -0.015003 0.004563 0.132132 -P 2.93506 2.93506 2.91471 -0.015832 -0.015832 -0.080883 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09351966 stress="-21.85598 5.47426 1.70308 5.47426 -21.85598 1.70308 1.70308 1.70308 -18.78875" pbc="T T T" -In 9.91115 7.62919 7.38436 0.000488 0.003118 -0.001797 -In 7.62919 9.91115 7.38436 0.003118 0.000488 -0.001797 -In 7.11493 7.11493 10.42974 -0.007352 -0.007352 0.004795 -In 1.39396 10.29947 7.39387 -0.002982 -0.001408 0.000107 -In 1.34651 7.41119 10.26928 0.001294 0.003334 0.000256 -In 10.29947 1.39396 7.39387 -0.001408 -0.002982 0.000107 -In 10.30638 7.43941 1.4238 -0.002468 0.000104 0.001792 -In 7.41119 1.34651 10.26928 0.003334 0.001294 0.000256 -In 7.43941 10.30638 1.4238 0.000104 -0.002468 0.001792 -In 10.28289 10.28289 4.37533 0.002278 0.002278 -0.006103 -In 10.26677 4.41073 10.20101 -0.00368 0.001085 5.2e-5 -In 4.41073 10.26677 10.20101 0.001085 -0.00368 5.2e-5 -In 7.29139 7.29139 4.35887 -0.002631 -0.002631 0.001579 -In 7.35201 4.35876 7.30225 -0.002175 0.007683 0.003215 -In 4.35876 7.35201 7.30225 0.007683 -0.002175 0.003215 -In 1.41099 1.41099 10.20445 -0.002077 -0.002077 -0.001264 -In 1.42953 10.22729 1.40198 -0.000731 0.003438 -0.001826 -In 10.22729 1.42953 1.40198 0.003438 -0.000731 -0.001826 -In 1.41829 7.33824 4.42496 -0.000135 0.001963 0.003193 -In 1.38526 4.46231 7.35257 0.003633 0.001004 0.001671 -In 7.33824 1.41829 4.42496 0.001963 -0.000135 0.003193 -In 4.46231 1.38526 7.35257 0.001004 0.003633 0.001671 -In 7.3244 4.35177 1.46229 -0.001573 -0.0036 0.00271 -In 4.35177 7.3244 1.46229 -0.0036 -0.001573 0.00271 -In 10.24429 4.4079 4.40561 -0.001599 0.003201 0.003681 -In 4.4079 10.24429 4.40561 0.003201 -0.001599 0.003681 -In 4.3534 4.3534 10.24927 -0.001122 -0.001122 -0.001861 -In 1.47598 1.47598 4.41765 -0.001911 -0.001911 -0.000191 -In 1.46089 4.40671 1.45933 -0.001491 0.001597 -0.003419 -In 4.40671 1.46089 1.45933 0.001597 -0.001491 -0.003419 -In 4.38151 4.38151 4.40322 -0.000923 -0.000923 -0.001877 -P 11.57427 11.57427 8.95597 -0.004881 -0.004881 0.00553 -P 11.56671 8.98679 11.58613 -0.004979 0.00418 -0.003089 -P 8.98679 11.56671 11.58613 0.00418 -0.004979 -0.003089 -P 11.66416 8.80958 5.90429 -0.000513 0.000949 -0.003091 -P 11.556 6.02622 8.72659 -0.000962 -0.002156 0.000957 -P 8.80958 11.66416 5.90429 0.000949 -0.000513 -0.003091 -P 8.8323 5.85834 0.02906 -0.004168 -0.000296 0.002408 -P 6.02622 11.556 8.72659 -0.002156 -0.000962 0.000957 -P 5.85834 8.8323 0.02906 -0.000296 -0.004168 0.002408 -P 8.76768 5.88306 5.86103 -0.000586 0.003609 0.000792 -P 5.88306 8.76768 5.86103 0.003609 -0.000586 0.000792 -P 5.81956 5.81956 8.73444 0.000481 0.000481 0.003097 -P 2.90295 8.79164 8.79094 0.00232 -0.000561 -0.003544 -P 8.79164 2.90295 8.79094 -0.000561 0.00232 -0.003544 -P 8.78928 8.78928 2.94567 -0.001514 -0.001514 0.003493 -P 2.94785 0.00877 -0.01594 0.001109 0.00191 -0.002408 -P 0.00877 2.94785 -0.01594 0.00191 0.001109 -0.002408 -P 0.03508 0.03508 2.91097 0.002319 0.002319 -0.003735 -P 2.92804 11.69788 5.88453 0.000794 0.000269 0.000372 -P 11.69788 2.92804 5.88453 0.000269 0.000794 0.000372 -P 2.88712 5.88748 11.6725 0.002106 -0.002346 -0.00357 -P 11.69625 5.88059 2.9162 -0.000288 0.002384 -0.000146 -P 5.88748 2.88712 11.6725 -0.002346 0.002106 -0.00357 -P 5.88059 11.69625 2.9162 0.002384 -0.000288 -0.000146 -P 2.90606 5.85638 5.86057 0.001364 0.005306 0.00369 -P 5.85638 2.90606 5.86057 0.005306 0.001364 0.00369 -P 5.83027 5.83027 2.8957 0.000562 0.000562 -0.003039 -P 2.9067 2.9067 8.75093 -0.001306 -0.001306 -0.001039 -P 2.90273 8.79543 2.94155 -0.002703 0.000223 0.000278 -P 8.79543 2.90273 2.94155 0.000223 -0.002703 0.000278 -P 2.93004 2.93004 2.92303 0.001015 0.001015 -0.003954 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09371059 stress="-21.86641 5.46392 1.68423 5.46392 -21.86641 1.68423 1.68423 1.68423 -18.80032" pbc="T T T" -In 9.91075 7.6316 7.38421 0.001306 -0.00186 -0.000642 -In 7.6316 9.91075 7.38421 -0.00186 0.001306 -0.000642 -In 7.1131 7.1131 10.43241 -0.004899 -0.004899 0.004019 -In 1.39373 10.29911 7.39389 -0.00281 0.000955 6.9e-5 -In 1.34687 7.41035 10.26864 -0.000294 0.007055 0.004194 -In 10.29911 1.39373 7.39389 0.000955 -0.00281 6.9e-5 -In 10.30612 7.43882 1.42419 0.00216 0.006807 -0.001287 -In 7.41035 1.34687 10.26864 0.007055 -0.000294 0.004194 -In 7.43882 10.30612 1.42419 0.006807 0.00216 -0.001287 -In 10.28316 10.28316 4.37468 0.005947 0.005947 -0.010303 -In 10.26658 4.41097 10.20052 -0.003513 -0.000773 -0.000986 -In 4.41097 10.26658 10.20052 -0.000773 -0.003513 -0.000986 -In 7.29118 7.29118 4.35934 0.000755 0.000755 -0.003696 -In 7.35198 4.36028 7.30287 -0.000964 0.00073 -0.000496 -In 4.36028 7.35198 7.30287 0.00073 -0.000964 -0.000496 -In 1.41083 1.41083 10.20391 -0.000111 -0.000111 0.002511 -In 1.42982 10.2277 1.40122 -0.001629 -0.002732 -0.001233 -In 10.2277 1.42982 1.40122 -0.002732 -0.001629 -0.001233 -In 1.4183 7.33837 4.42556 0.002417 -0.001017 0.000163 -In 1.38554 4.46275 7.35283 0.000934 -0.002997 -0.000829 -In 7.33837 1.4183 4.42556 -0.001017 0.002417 0.000163 -In 4.46275 1.38554 7.35283 -0.002997 0.000934 -0.000829 -In 7.32414 4.35131 1.46234 -0.000492 -0.00598 0.006066 -In 4.35131 7.32414 1.46234 -0.00598 -0.000492 0.006066 -In 10.2442 4.40866 4.40666 -0.002207 -0.002622 -0.000995 -In 4.40866 10.2442 4.40666 -0.002622 -0.002207 -0.000995 -In 4.35369 4.35369 10.24891 -0.010072 -0.010072 -0.00165 -In 1.47539 1.47539 4.41741 0.001428 0.001428 -0.001638 -In 1.46081 4.40634 1.45902 -0.002743 0.000373 -0.003164 -In 4.40634 1.46081 1.45902 0.000373 -0.002743 -0.003164 -In 4.38123 4.38123 4.40349 0.000652 0.000652 -0.006274 -P 11.57409 11.57409 8.95666 -0.007711 -0.007711 4.8e-5 -P 11.56657 8.98712 11.58527 -0.004663 -0.003165 0.001074 -P 8.98712 11.56657 11.58527 -0.003165 -0.004663 0.001074 -P 11.66402 8.81009 5.90331 0.001488 0.000616 0.002353 -P 11.55553 6.02629 8.72617 -0.001766 0.001917 -0.001247 -P 8.81009 11.66402 5.90331 0.000616 0.001488 0.002353 -P 8.83251 5.85754 0.02939 -0.006147 0.001353 0.003481 -P 6.02629 11.55553 8.72617 0.001917 -0.001766 -0.001247 -P 5.85754 8.83251 0.02939 0.001353 -0.006147 0.003481 -P 8.76767 5.88408 5.86145 0.001874 0.002792 0.003792 -P 5.88408 8.76767 5.86145 0.002792 0.001874 0.003792 -P 5.81897 5.81897 8.73549 0.006582 0.006582 -0.000165 -P 2.90323 8.7915 8.79055 0.00171 -0.002311 -0.00295 -P 8.7915 2.90323 8.79055 -0.002311 0.00171 -0.00295 -P 8.78965 8.78965 2.94615 -0.006804 -0.006804 -1.1e-5 -P 2.94801 0.00831 -0.0167 0.001923 0.006684 -0.001878 -P 0.00831 2.94801 -0.0167 0.006684 0.001923 -0.001878 -P 0.03535 0.03535 2.90956 0.000149 0.000149 0.001796 -P 2.92773 11.69806 5.88462 0.003956 -0.000113 0.00254 -P 11.69806 2.92773 5.88462 -0.000113 0.003956 0.00254 -P 2.88749 5.88638 11.67226 -0.001392 0.005239 -0.002266 -P 11.69669 5.88021 2.9164 -0.001383 0.004435 0.000597 -P 5.88638 2.88749 11.67226 0.005239 -0.001392 -0.002266 -P 5.88021 11.69669 2.9164 0.004435 -0.001383 0.000597 -P 2.90662 5.85645 5.86116 0.001295 0.00872 0.002862 -P 5.85645 2.90662 5.86116 0.00872 0.001295 0.002862 -P 5.83063 5.83063 2.89581 -0.004008 -0.004008 -0.003015 -P 2.90646 2.90646 8.75077 0.001577 0.001577 0.001113 -P 2.90235 8.79561 2.94191 0.001244 0.001424 -0.000669 -P 8.79561 2.90235 2.94191 0.001424 0.001244 -0.000669 -P 2.92981 2.92981 2.92266 0.00068 0.00068 0.000169 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09388051 stress="-21.87932 5.4763 1.69096 5.4763 -21.87932 1.69096 1.69096 1.69096 -18.80425" pbc="T T T" -In 9.91057 7.63327 7.38403 0.00259 -0.002317 0.000921 -In 7.63327 9.91057 7.38403 -0.002317 0.00259 0.000921 -In 7.11119 7.11119 10.43488 -0.001667 -0.001667 0.005561 -In 1.39327 10.29894 7.39391 -0.000125 0.002487 0.000738 -In 1.34712 7.41043 10.26857 -0.002556 0.005386 0.001603 -In 10.29894 1.39327 7.39391 0.002487 -0.000125 0.000738 -In 10.30613 7.43906 1.42436 0.00082 0.004388 -0.001287 -In 7.41043 1.34712 10.26857 0.005386 -0.002556 0.001603 -In 7.43906 10.30613 1.42436 0.004388 0.00082 -0.001287 -In 10.28397 10.28397 4.37314 0.000643 0.000643 -0.003369 -In 10.26608 4.41107 10.20004 -0.003105 0.00086 -0.000201 -In 4.41107 10.26608 10.20004 0.00086 -0.003105 -0.000201 -In 7.2911 7.2911 4.35933 -0.001484 -0.001484 -0.002267 -In 7.35185 4.36152 7.3033 0.002036 -0.000228 -0.001644 -In 4.36152 7.35185 7.3033 -0.000228 0.002036 -0.001644 -In 1.41069 1.41069 10.20374 -0.002562 -0.002562 -0.001253 -In 1.42987 10.22773 1.40052 -0.00065 -0.003909 -0.003022 -In 10.22773 1.42987 1.40052 -0.003909 -0.00065 -0.003022 -In 1.41856 7.33836 4.42603 0.001842 -0.00028 -0.001337 -In 1.38585 4.46279 7.35295 -0.000387 0.000461 -0.001667 -In 7.33836 1.41856 4.42603 -0.00028 0.001842 -0.001337 -In 4.46279 1.38585 7.35295 0.000461 -0.000387 -0.001667 -In 7.32389 4.35035 1.46299 -0.000337 -0.003954 0.003658 -In 4.35035 7.32389 1.46299 -0.003954 -0.000337 0.003658 -In 10.2439 4.40899 4.40737 -0.000998 -0.001603 -0.002522 -In 4.40899 10.2439 4.40737 -0.001603 -0.000998 -0.002522 -In 4.35289 4.35289 10.24847 -0.00535 -0.00535 0.000588 -In 1.47508 1.47508 4.41706 0.003857 0.003857 0.001818 -In 1.46046 4.4061 1.45847 -0.000759 0.00373 0.000558 -In 4.4061 1.46046 1.45847 0.00373 -0.000759 0.000558 -In 4.38108 4.38108 4.40306 0.001407 0.001407 0.000362 -P 11.57317 11.57317 8.9572 -0.004491 -0.004491 0.000525 -P 11.56599 8.98706 11.58472 -0.00151 -0.001582 0.002194 -P 8.98706 11.56599 11.58472 -0.001582 -0.00151 0.002194 -P 11.66406 8.81054 5.9028 0.000455 0.001635 0.000196 -P 11.55499 6.02654 8.72572 0.000769 0.004092 0.000478 -P 8.81054 11.66406 5.9028 0.001635 0.000455 0.000196 -P 8.83205 5.85706 0.02999 -0.001649 -0.000381 0.005283 -P 6.02654 11.55499 8.72572 0.004092 0.000769 0.000478 -P 5.85706 8.83205 0.02999 -0.000381 -0.001649 0.005283 -P 8.76785 5.88516 5.86215 0.00167 -0.000524 0.000614 -P 5.88516 8.76785 5.86215 -0.000524 0.00167 0.000614 -P 5.81919 5.81919 8.73628 0.001925 0.001925 -0.001226 -P 2.90361 8.79115 8.78995 -0.0019 -0.000827 -0.000707 -P 8.79115 2.90361 8.78995 -0.000827 -0.0019 -0.000707 -P 8.78924 8.78924 2.94652 -0.002214 -0.002214 -0.003026 -P 2.94834 0.00864 -0.01748 -0.000418 0.000867 -0.000938 -P 0.00864 2.94834 -0.01748 0.000867 -0.000418 -0.000938 -P 0.03557 0.03557 2.90867 0.002146 0.002146 -0.000859 -P 2.92789 11.69818 5.88494 0.001178 -0.00012 0.000829 -P 11.69818 2.92789 5.88494 -0.00012 0.001178 0.000829 -P 2.88763 5.88606 11.67185 -0.00367 0.006208 6.2e-5 -P 11.69689 5.88036 2.91661 -0.001959 0.002342 0.000393 -P 5.88606 2.88763 11.67185 0.006208 -0.00367 6.2e-5 -P 5.88036 11.69689 2.91661 0.002342 -0.001959 0.000393 -P 2.90719 5.8574 5.8619 0.002185 0.000464 -0.001397 -P 5.8574 2.90719 5.8619 0.000464 0.002185 -0.001397 -P 5.8305 5.8305 2.89559 -0.003533 -0.003533 -0.000667 -P 2.90644 2.90644 8.75076 -0.001904 -0.001904 -0.001716 -P 2.90218 8.79589 2.94212 0.000414 0.002558 0.0002 -P 8.79589 2.90218 2.94212 0.002558 0.000414 0.0002 -P 2.92971 2.92971 2.92239 -0.000457 -0.000457 -0.000483 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09391397 stress="-21.88337 5.48077 1.69369 5.48077 -21.88337 1.69369 1.69369 1.69369 -18.80439" pbc="T T T" -In 9.9105 7.63397 7.38396 0.003114 -0.002325 0.001556 -In 7.63397 9.9105 7.38396 -0.002325 0.003114 0.001556 -In 7.11039 7.11039 10.43592 -0.000537 -0.000537 0.006488 -In 1.39308 10.29887 7.39392 0.000956 0.002967 0.000988 -In 1.34723 7.41046 10.26854 -0.003499 0.004689 0.000533 -In 10.29887 1.39308 7.39392 0.002967 0.000956 0.000988 -In 10.30614 7.43917 1.42444 0.000246 0.003389 -0.001251 -In 7.41046 1.34723 10.26854 0.004689 -0.003499 0.000533 -In 7.43917 10.30614 1.42444 0.003389 0.000246 -0.001251 -In 10.28431 10.28431 4.37249 -0.001476 -0.001476 -0.000637 -In 10.26586 4.41111 10.19984 -0.002993 0.001567 4.2e-5 -In 4.41111 10.26586 10.19984 0.001567 -0.002993 4.2e-5 -In 7.29106 7.29106 4.35933 -0.002428 -0.002428 -0.001633 -In 7.3518 4.36204 7.30348 0.003294 -0.000444 -0.002041 -In 4.36204 7.3518 7.30348 -0.000444 0.003294 -0.002041 -In 1.41064 1.41064 10.20368 -0.003573 -0.003573 -0.002787 -In 1.4299 10.22775 1.40022 -0.000225 -0.004386 -0.003889 -In 10.22775 1.4299 1.40022 -0.004386 -0.000225 -0.003889 -In 1.41867 7.33836 4.42623 0.001622 5.0e-5 -0.00189 -In 1.38598 4.46281 7.353 -0.000895 0.001929 -0.001996 -In 7.33836 1.41867 4.42623 5.0e-5 0.001622 -0.00189 -In 4.46281 1.38598 7.353 0.001929 -0.000895 -0.001996 -In 7.32379 4.34994 1.46327 -0.000315 -0.003248 0.002732 -In 4.34994 7.32379 1.46327 -0.003248 -0.000315 0.002732 -In 10.24378 4.40912 4.40767 -0.000538 -0.001119 -0.003077 -In 4.40912 10.24378 4.40767 -0.001119 -0.000538 -0.003077 -In 4.35255 4.35255 10.24829 -0.003433 -0.003433 0.00151 -In 1.47495 1.47495 4.41691 0.004838 0.004838 0.003233 -In 1.46032 4.40599 1.45823 2.7e-5 0.005096 0.002021 -In 4.40599 1.46032 1.45823 0.005096 2.7e-5 0.002021 -In 4.38102 4.38102 4.40288 0.001695 0.001695 0.003086 -P 11.57278 11.57278 8.95742 -0.003174 -0.003174 0.000802 -P 11.56575 8.98703 11.58449 -0.00013 -0.000911 0.002582 -P 8.98703 11.56575 11.58449 -0.000911 -0.00013 0.002582 -P 11.66407 8.81074 5.90258 4.7e-5 0.002052 -0.00072 -P 11.55476 6.02664 8.72554 0.00183 0.005004 0.001198 -P 8.81074 11.66407 5.90258 0.002052 4.7e-5 -0.00072 -P 8.83185 5.85686 0.03025 0.000222 -0.001103 0.006029 -P 6.02664 11.55476 8.72554 0.005004 0.00183 0.001198 -P 5.85686 8.83185 0.03025 -0.001103 0.000222 0.006029 -P 8.76792 5.88561 5.86245 0.001592 -0.001914 -0.000717 -P 5.88561 8.76792 5.86245 -0.001914 0.001592 -0.000717 -P 5.81928 5.81928 8.73661 5.0e-6 5.0e-6 -0.001669 -P 2.90378 8.791 8.7897 -0.003379 -0.000219 0.000232 -P 8.791 2.90378 8.7897 -0.000219 -0.003379 0.000232 -P 8.78907 8.78907 2.94667 -0.000275 -0.000275 -0.004318 -P 2.94847 0.00878 -0.01781 -0.001372 -0.001547 -0.000533 -P 0.00878 2.94847 -0.01781 -0.001547 -0.001372 -0.000533 -P 0.03566 0.03566 2.90829 0.002979 0.002979 -0.001981 -P 2.92796 11.69824 5.88508 1.2e-5 -0.0001 0.000119 -P 11.69824 2.92796 5.88508 -0.0001 1.2e-5 0.000119 -P 2.88769 5.88593 11.67167 -0.004623 0.006604 0.001025 -P 11.69697 5.88043 2.9167 -0.002187 0.001474 0.000302 -P 5.88593 2.88769 11.67167 0.006604 -0.004623 0.001025 -P 5.88043 11.69697 2.9167 0.001474 -0.002187 0.000302 -P 2.90742 5.85779 5.86221 0.002557 -0.002969 -0.003179 -P 5.85779 2.90742 5.86221 -0.002969 0.002557 -0.003179 -P 5.83045 5.83045 2.89549 -0.003339 -0.003339 0.000319 -P 2.90643 2.90643 8.75076 -0.003358 -0.003358 -0.002917 -P 2.90211 8.79601 2.94221 8.3e-5 0.003026 0.000567 -P 8.79601 2.90211 2.94221 0.003026 8.3e-5 0.000567 -P 2.92967 2.92967 2.92227 -0.000929 -0.000929 -0.000762 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09399687 stress="-21.89003 5.48782 1.68301 5.48782 -21.89003 1.68301 1.68301 1.68301 -18.80216" pbc="T T T" -In 9.91078 7.6343 7.38406 0.002798 -0.000838 0.000139 -In 7.6343 9.91078 7.38406 -0.000838 0.002798 0.000139 -In 7.10965 7.10965 10.43751 -0.00163 -0.00163 0.004721 -In 1.39303 10.29913 7.39403 0.000129 0.002739 0.00017 -In 1.34693 7.411 10.26858 -0.003006 0.003263 -0.000148 -In 10.29913 1.39303 7.39403 0.002739 0.000129 0.00017 -In 10.30618 7.43963 1.42436 -0.000142 -0.000639 0.000268 -In 7.411 1.34693 10.26858 0.003263 -0.003006 -0.000148 -In 7.43963 10.30618 1.42436 -0.000639 -0.000142 0.000268 -In 10.28443 10.28443 4.37187 -0.000519 -0.000519 -0.001743 -In 10.26535 4.41132 10.19967 -0.000938 0.001901 0.000194 -In 4.41132 10.26535 10.19967 0.001901 -0.000938 0.000194 -In 7.29077 7.29077 4.35914 -0.001705 -0.001705 -0.000407 -In 7.35212 4.36243 7.30341 0.001612 -0.001805 -0.001026 -In 4.36243 7.35212 7.30341 -0.001805 0.001612 -0.001026 -In 1.41019 1.41019 10.20331 -0.00355 -0.00355 -0.002121 -In 1.42989 10.22728 1.39954 0.000463 0.000189 -0.000643 -In 10.22728 1.42989 1.39954 0.000189 0.000463 -0.000643 -In 1.41894 7.33836 4.42619 0.000431 0.000722 -0.000537 -In 1.38599 4.46304 7.35282 -0.001181 0.003319 -0.001525 -In 7.33836 1.41894 4.42619 0.000722 0.000431 -0.000537 -In 4.46304 1.38599 7.35282 0.003319 -0.001181 -0.001525 -In 7.32367 4.34924 1.4638 0.000145 -0.001574 0.002239 -In 4.34924 7.32367 1.4638 -0.001574 0.000145 0.002239 -In 10.24361 4.40911 4.40758 0.001755 -0.000142 -0.001284 -In 4.40911 10.24361 4.40758 -0.000142 0.001755 -0.001284 -In 4.35189 4.35189 10.2483 -0.00052 -0.00052 0.002516 -In 1.47538 1.47538 4.41714 0.002027 0.002027 0.001866 -In 1.4602 4.40647 1.45826 -0.001337 0.002269 0.001209 -In 4.40647 1.4602 1.45826 0.002269 -0.001337 0.001209 -In 4.38115 4.38115 4.40307 -0.001574 -0.001574 0.000346 -P 11.5721 11.5721 8.9577 -0.002607 -0.002607 0.000438 -P 11.56553 8.9869 11.58458 -0.001308 0.001325 -0.000215 -P 8.9869 11.56553 11.58458 0.001325 -0.001308 -0.000215 -P 11.66409 8.81112 5.90232 0.001238 0.000604 -0.000885 -P 11.55478 6.02728 8.72551 0.00081 0.000752 0.001789 -P 8.81112 11.66409 5.90232 0.000604 0.001238 -0.000885 -P 8.83171 5.85657 0.03113 0.001131 -0.001678 0.004424 -P 6.02728 11.55478 8.72551 0.000752 0.00081 0.001789 -P 5.85657 8.83171 0.03113 -0.001678 0.001131 0.004424 -P 8.76816 5.88577 5.86262 0.001313 -0.000406 -0.002952 -P 5.88577 8.76816 5.86262 -0.000406 0.001313 -0.002952 -P 5.81936 5.81936 8.73671 -0.001495 -0.001495 0.001622 -P 2.90354 8.79085 8.78951 -0.001508 0.001078 0.000297 -P 8.79085 2.90354 8.78951 0.001078 -0.001508 0.000297 -P 8.7889 8.7889 2.94633 4.1e-5 4.1e-5 -0.000301 -P 2.94843 0.00873 -0.01814 0.001203 -0.001655 -0.000147 -P 0.00873 2.94843 -0.01814 -0.001655 0.001203 -0.000147 -P 0.03607 0.03607 2.90775 0.001981 0.001981 -0.001017 -P 2.92802 11.69827 5.88521 0.000927 -0.000653 -0.000844 -P 11.69827 2.92802 5.88521 -0.000653 0.000927 -0.000844 -P 2.88722 5.88654 11.67164 -0.00231 0.002157 -0.000617 -P 11.6968 5.88065 2.91681 -0.001972 0.001726 0.000287 -P 5.88654 2.88722 11.67164 0.002157 -0.00231 -0.000617 -P 5.88065 11.6968 2.91681 0.001726 -0.001972 0.000287 -P 2.9079 5.8578 5.86212 3.2e-5 -0.001047 -0.001378 -P 5.8578 2.9079 5.86212 -0.001047 3.2e-5 -0.001378 -P 5.83003 5.83003 2.89545 -0.001336 -0.001336 -0.000313 -P 2.90605 2.90605 8.75044 -0.00303 -0.00303 -0.002208 -P 2.90206 8.79645 2.94235 -0.001644 0.00086 -4.2e-5 -P 8.79645 2.90206 2.94235 0.00086 -0.001644 -4.2e-5 -P 2.92953 2.92953 2.9221 0.002809 0.002809 -0.000943 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09400782 stress="-21.89535 5.49371 1.673 5.49371 -21.89535 1.673 1.673 1.673 -18.79927" pbc="T T T" -In 9.91105 7.63463 7.38417 0.002191 0.000605 -0.0014 -In 7.63463 9.91105 7.38417 0.000605 0.002191 -0.0014 -In 7.10893 7.10893 10.43907 -0.002495 -0.002495 0.002394 -In 1.39297 10.29939 7.39415 -0.000724 0.00217 -0.000765 -In 1.34664 7.41153 10.26862 -0.002193 0.001414 -0.000832 -In 10.29939 1.39297 7.39415 0.00217 -0.000724 -0.000765 -In 10.30621 7.44008 1.42428 -0.000523 -0.004931 0.001863 -In 7.41153 1.34664 10.26862 0.001414 -0.002193 -0.000832 -In 7.44008 10.30621 1.42428 -0.004931 -0.000523 0.001863 -In 10.28455 10.28455 4.37126 0.00048 0.00048 -0.002578 -In 10.26486 4.41152 10.19951 0.001396 0.00206 0.000382 -In 4.41152 10.26486 10.19951 0.00206 0.001396 0.000382 -In 7.29048 7.29048 4.35896 -0.000783 -0.000783 0.00095 -In 7.35244 4.36282 7.30333 -0.000324 -0.003247 0.000115 -In 4.36282 7.35244 7.30333 -0.003247 -0.000324 0.000115 -In 1.40976 1.40976 10.20295 -0.003162 -0.003162 -0.001157 -In 1.42989 10.22682 1.39888 0.001154 0.005038 0.002875 -In 10.22682 1.42989 1.39888 0.005038 0.001154 0.002875 -In 1.41921 7.33837 4.42615 -0.000924 0.001382 0.000938 -In 1.386 4.46326 7.35265 -0.001375 0.00445 -0.000839 -In 7.33837 1.41921 4.42615 0.001382 -0.000924 0.000938 -In 4.46326 1.386 7.35265 0.00445 -0.001375 -0.000839 -In 7.32355 4.34856 1.46432 0.000663 0.000481 0.001424 -In 4.34856 7.32355 1.46432 0.000481 0.000663 0.001424 -In 10.24345 4.4091 4.4075 0.004148 0.000904 0.000732 -In 4.4091 10.24345 4.4075 0.000904 0.004148 0.000732 -In 4.35124 4.35124 10.24831 0.002668 0.002668 0.003434 -In 1.47579 1.47579 4.41737 -0.001107 -0.001107 0.000259 -In 1.46008 4.40694 1.45828 -0.002609 -0.000941 0.000282 -In 4.40694 1.46008 1.45828 -0.000941 -0.002609 0.000282 -In 4.38128 4.38128 4.40325 -0.004979 -0.004979 -0.002671 -P 11.57144 11.57144 8.95798 -0.002053 -0.002053 0.000132 -P 11.56531 8.98678 11.58466 -0.00236 0.003529 -0.00307 -P 8.98678 11.56531 11.58466 0.003529 -0.00236 -0.00307 -P 11.66411 8.8115 5.90206 0.002406 -0.000809 -0.001061 -P 11.55479 6.02791 8.72548 -0.000188 -0.00338 0.002354 -P 8.8115 11.66411 5.90206 -0.000809 0.002406 -0.001061 -P 8.83158 5.85628 0.03199 0.002049 -0.002218 0.002842 -P 6.02791 11.55479 8.72548 -0.00338 -0.000188 0.002354 -P 5.85628 8.83158 0.03199 -0.002218 0.002049 0.002842 -P 8.76839 5.88594 5.86279 0.001046 0.001075 -0.005146 -P 5.88594 8.76839 5.86279 0.001075 0.001046 -0.005146 -P 5.81944 5.81944 8.73681 -0.002942 -0.002942 0.004835 -P 2.90331 8.79071 8.78933 0.000345 0.002353 0.000344 -P 8.79071 2.90331 8.78933 0.002353 0.000345 0.000344 -P 8.78873 8.78873 2.94599 0.000372 0.000372 0.003607 -P 2.9484 0.00867 -0.01847 0.003737 -0.001775 0.000223 -P 0.00867 2.9484 -0.01847 -0.001775 0.003737 0.000223 -P 0.03646 0.03646 2.90723 0.000985 0.000985 -0.000102 -P 2.92808 11.6983 5.88533 0.001829 -0.001168 -0.001777 -P 11.6983 2.92808 5.88533 -0.001168 0.001829 -0.001777 -P 2.88677 5.88715 11.67161 -3.2e-5 -0.002196 -0.002233 -P 11.69663 5.88086 2.91692 -0.001738 0.001972 0.000257 -P 5.88715 2.88677 11.67161 -0.002196 -3.2e-5 -0.002233 -P 5.88086 11.69663 2.91692 0.001972 -0.001738 0.000257 -P 2.90837 5.85781 5.86203 -0.002428 0.000858 0.00038 -P 5.85781 2.90837 5.86203 0.000858 -0.002428 0.00038 -P 5.82962 5.82962 2.89541 0.00064 0.00064 -0.000937 -P 2.90568 2.90568 8.75012 -0.002705 -0.002705 -0.001541 -P 2.90201 8.79687 2.94248 -0.003322 -0.001254 -0.000643 -P 8.79687 2.90201 2.94248 -0.001254 -0.003322 -0.000643 -P 2.9294 2.9294 2.92192 0.006482 0.006482 -0.001108 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09402373 stress="-21.90528 5.48866 1.66183 5.48866 -21.90528 1.66183 1.66183 1.66183 -18.79999" pbc="T T T" -In 9.91151 7.63497 7.38412 0.001024 0.000645 -0.00292 -In 7.63497 9.91151 7.38412 0.000645 0.001024 -0.00292 -In 7.10806 7.10806 10.44065 -0.002371 -0.002371 0.003471 -In 1.39285 10.29984 7.39417 -0.000331 0.000998 -0.001688 -In 1.34617 7.41214 10.26856 4.8e-5 0.00014 -0.00067 -In 10.29984 1.39285 7.39417 0.000998 -0.000331 -0.001688 -In 10.30618 7.43997 1.4244 -0.000728 -0.002029 0.001287 -In 7.41214 1.34617 10.26856 0.00014 4.8e-5 -0.00067 -In 7.43997 10.30618 1.4244 -0.002029 -0.000728 0.001287 -In 10.28471 10.28471 4.37048 0.001141 0.001141 -0.00025 -In 10.26457 4.4119 10.19941 0.000799 0.000528 0.00083 -In 4.4119 10.26457 10.19941 0.000528 0.000799 0.00083 -In 7.29015 7.29015 4.3589 8.8e-5 8.8e-5 3.5e-5 -In 7.35267 4.36282 7.30328 -0.000351 -0.000664 0.000595 -In 4.36282 7.35267 7.30328 -0.000664 -0.000351 0.000595 -In 1.40907 1.40907 10.20253 -0.000961 -0.000961 0.001529 -In 1.43 10.22693 1.3986 0.000407 0.005014 0.001504 -In 10.22693 1.43 1.3986 0.005014 0.000407 0.001504 -In 1.41934 7.33851 4.42621 -0.001464 0.00087 0.000926 -In 1.38588 4.4639 7.35241 -0.000895 0.001306 0.000739 -In 7.33851 1.41934 4.42621 0.00087 -0.001464 0.000926 -In 4.4639 1.38588 7.35241 0.001306 -0.000895 0.000739 -In 7.32351 4.34801 1.46492 -0.000351 -0.000603 -0.000491 -In 4.34801 7.32351 1.46492 -0.000603 -0.000351 -0.000491 -In 10.24373 4.40918 4.4075 0.001977 2.8e-5 -0.00054 -In 4.40918 10.24373 4.4075 2.8e-5 0.001977 -0.00054 -In 4.35095 4.35095 10.24866 -0.000468 -0.000468 0.000753 -In 1.47604 1.47604 4.41759 0.000338 0.000338 -0.002403 -In 1.45972 4.40724 1.45833 -0.001687 -0.000941 -0.000564 -In 4.40724 1.45972 1.45833 -0.000941 -0.001687 -0.000564 -In 4.38089 4.38089 4.40314 -0.001601 -0.001601 -0.000403 -P 11.57066 11.57066 8.95823 -0.002467 -0.002467 -8.7e-5 -P 11.56489 8.98703 11.58443 -0.00326 0.004523 -0.0002 -P 8.98703 11.56489 11.58443 0.004523 -0.00326 -0.0002 -P 11.66437 8.81175 5.90174 0.001245 0.00088 -0.000569 -P 11.55478 6.02811 8.7257 -0.00131 -0.002628 0.000314 -P 8.81175 11.66437 5.90174 0.00088 0.001245 -0.000569 -P 8.83167 5.85581 0.03302 -0.000125 -0.001366 -0.000845 -P 6.02811 11.55478 8.7257 -0.002628 -0.00131 0.000314 -P 5.85581 8.83167 0.03302 -0.001366 -0.000125 -0.000845 -P 8.7687 5.88619 5.86241 -0.000558 -1.8e-5 -0.001346 -P 5.88619 8.7687 5.86241 -1.8e-5 -0.000558 -0.001346 -P 5.81921 5.81921 8.73737 -0.001885 -0.001885 0.001312 -P 2.90315 8.79082 8.78921 0.001117 0.003275 0.000508 -P 8.79082 2.90315 8.78921 0.003275 0.001117 0.000508 -P 8.78862 8.78862 2.94606 3.1e-5 3.1e-5 0.002535 -P 2.94874 0.00845 -0.01873 0.001561 0.000149 -0.000294 -P 0.00845 2.94874 -0.01873 0.000149 0.001561 -0.000294 -P 0.03691 0.03691 2.90677 0.000332 0.000332 0.001855 -P 2.92831 11.69821 5.88526 0.001273 0.000916 -0.000726 -P 11.69821 2.92831 5.88526 0.000916 0.001273 -0.000726 -P 2.88638 5.88745 11.67135 0.000352 -0.002351 -0.000331 -P 11.69631 5.88124 2.91704 0.001752 0.000301 0.000617 -P 5.88745 2.88638 11.67135 -0.002351 0.000352 -0.000331 -P 5.88124 11.69631 2.91704 0.000301 0.001752 0.000617 -P 2.90854 5.8579 5.862 -0.002287 0.001366 -0.000366 -P 5.8579 2.90854 5.862 0.001366 -0.002287 -0.000366 -P 5.82934 5.82934 2.89528 0.000668 0.000668 0.001043 -P 2.90509 2.90509 8.74969 0.000674 0.000674 0.00066 -P 2.90163 8.79711 2.94253 -0.001575 -0.000651 0.000499 -P 8.79711 2.90163 2.94253 -0.000651 -0.001575 0.000499 -P 2.92993 2.92993 2.92166 0.000162 0.000162 -0.002591 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.09400645 stress="-21.90848 5.48569 1.65652 5.48569 -21.90848 1.65652 1.65652 1.65652 -18.79894" pbc="T T T" -In 9.91174 7.63514 7.3841 1.9e-5 0.000374 -0.003598 -In 7.63514 9.91174 7.3841 0.000374 1.9e-5 -0.003598 -In 7.10763 7.10763 10.44143 -0.001775 -0.001775 0.00315 -In 1.39279 10.30006 7.39418 2.6e-5 -4.8e-5 -0.00212 -In 1.34593 7.41243 10.26854 0.001587 -0.000962 -0.000503 -In 10.30006 1.39279 7.39418 -4.8e-5 2.6e-5 -0.00212 -In 10.30617 7.43991 1.42447 -0.000772 -0.000287 0.00078 -In 7.41243 1.34593 10.26854 -0.000962 0.001587 -0.000503 -In 7.43991 10.30617 1.42447 -0.000287 -0.000772 0.00078 -In 10.28478 10.28478 4.3701 0.001321 0.001321 0.00151 -In 10.26443 4.41209 10.19936 0.000715 -0.000588 0.001128 -In 4.41209 10.26443 10.19936 -0.000588 0.000715 0.001128 -In 7.28998 7.28998 4.35888 0.000827 0.000827 -0.000401 -In 7.35279 4.36282 7.30326 -0.000651 0.000725 0.000898 -In 4.36282 7.35279 7.30326 0.000725 -0.000651 0.000898 -In 1.40873 1.40873 10.20232 0.000663 0.000663 0.00321 -In 1.43005 10.22698 1.39846 -9.4e-5 0.004728 0.001096 -In 10.22698 1.43005 1.39846 0.004728 -9.4e-5 0.001096 -In 1.41941 7.33858 4.42624 -0.001816 0.000426 0.000859 -In 1.38581 4.46422 7.35229 -0.000496 -0.000846 0.00174 -In 7.33858 1.41941 4.42624 0.000426 -0.001816 0.000859 -In 4.46422 1.38581 7.35229 -0.000846 -0.000496 0.00174 -In 7.32349 4.34775 1.46521 -0.000819 -0.000748 -0.001885 -In 4.34775 7.32349 1.46521 -0.000748 -0.000819 -0.001885 -In 10.24387 4.40923 4.4075 0.00047 -0.000498 -0.001188 -In 4.40923 10.24387 4.4075 -0.000498 0.00047 -0.001188 -In 4.3508 4.3508 10.24884 -0.001769 -0.001769 -0.001007 -In 1.47616 1.47616 4.4177 0.000844 0.000844 -0.00395 -In 1.45954 4.40739 1.45836 -0.000842 -0.001164 -0.001036 -In 4.40739 1.45954 1.45836 -0.001164 -0.000842 -0.001036 -In 4.3807 4.3807 4.40309 0.000564 0.000564 0.000909 -P 11.57028 11.57028 8.95835 -0.002668 -0.002668 -0.000161 -P 11.56468 8.98716 11.58431 -0.00361 0.004964 0.001204 -P 8.98716 11.56468 11.58431 0.004964 -0.00361 0.001204 -P 11.6645 8.81187 5.90158 0.000682 0.001714 -0.000313 -P 11.55477 6.02821 8.72581 -0.001848 -0.00226 -0.000689 -P 8.81187 11.6645 5.90158 0.001714 0.000682 -0.000313 -P 8.83171 5.85558 0.03353 -0.00118 -0.000933 -0.002664 -P 6.02821 11.55477 8.72581 -0.00226 -0.001848 -0.000689 -P 5.85558 8.83171 0.03353 -0.000933 -0.00118 -0.002664 -P 8.76885 5.88631 5.86223 -0.001338 -0.000544 0.000553 -P 5.88631 8.76885 5.86223 -0.000544 -0.001338 0.000553 -P 5.81909 5.81909 8.73766 -0.001359 -0.001359 -0.000421 -P 2.90306 8.79088 8.78914 0.001509 0.003726 0.000601 -P 8.79088 2.90306 8.78914 0.003726 0.001509 0.000601 -P 8.78856 8.78856 2.9461 -0.000117 -0.000117 0.002011 -P 2.94891 0.00834 -0.01886 0.00049 0.00112 -0.000516 -P 0.00834 2.94891 -0.01886 0.00112 0.00049 -0.000516 -P 0.03713 0.03713 2.90654 5.0e-6 5.0e-6 0.00283 -P 2.92843 11.69817 5.88523 0.000984 0.001962 -0.000184 -P 11.69817 2.92843 5.88523 0.001962 0.000984 -0.000184 -P 2.88619 5.88759 11.67123 0.000585 -0.002433 0.000609 -P 11.69615 5.88143 2.91709 0.003484 -0.00053 0.000803 -P 5.88759 2.88619 11.67123 -0.002433 0.000585 0.000609 -P 5.88143 11.69615 2.91709 -0.00053 0.003484 0.000803 -P 2.90862 5.85795 5.86198 -0.002221 0.001626 -0.000724 -P 5.85795 2.90862 5.86198 0.001626 -0.002221 -0.000724 -P 5.8292 5.8292 2.89521 0.000706 0.000706 0.002025 -P 2.9048 2.9048 8.74948 0.002353 0.002353 0.001747 -P 2.90145 8.79723 2.94256 -0.000691 -0.000333 0.001077 -P 8.79723 2.90145 2.94256 -0.000333 -0.000691 0.001077 -P 2.9302 2.9302 2.92153 -0.002959 -0.002959 -0.00331 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.00777154 stress="-25.73614 5.8935 2.20561 5.8935 -25.73614 2.20561 2.20561 2.20561 -22.21043" pbc="T T T" -In 9.87568 7.64985 7.42484 0.036915 -0.055633 -0.031843 -In 7.64985 9.87568 7.42484 -0.055633 0.036915 -0.031843 -In 7.18853 7.18853 10.3409 -0.068246 -0.068246 0.03091 -In 1.3554 10.32541 7.41215 0.080672 -0.045016 -0.026545 -In 1.30427 7.47582 10.2706 0.081935 -0.060167 -0.010172 -In 10.32541 1.3554 7.41215 -0.045016 0.080672 -0.026545 -In 10.30627 7.46445 1.40872 -0.002131 -0.05703 0.022309 -In 7.47582 1.30427 10.2706 -0.060167 0.081935 -0.010172 -In 7.46445 10.30627 1.40872 -0.05703 -0.002131 0.022309 -In 10.26561 10.26561 4.39032 -0.001655 -0.001655 0.007943 -In 10.25928 4.40915 10.2173 -0.011742 0.039625 -0.028393 -In 4.40915 10.25928 10.2173 0.039625 -0.011742 -0.028393 -In 7.3048 7.3048 4.37292 -0.101574 -0.101574 -0.054151 -In 7.35812 4.36592 7.30039 -0.038514 -0.015731 -0.013282 -In 4.36592 7.35812 7.30039 -0.015731 -0.038514 -0.013282 -In 1.37384 1.37384 10.18608 0.073458 0.073458 0.002708 -In 1.38714 10.22812 1.39226 0.095613 -0.026961 0.006567 -In 10.22812 1.38714 1.39226 -0.026961 0.095613 0.006567 -In 1.40613 7.35686 4.42805 0.032536 -0.027636 0.018479 -In 1.36001 4.48206 7.35913 0.108815 -0.038764 0.026206 -In 7.35686 1.40613 4.42805 -0.027636 0.032536 0.018479 -In 4.48206 1.36001 7.35913 -0.038764 0.108815 0.026206 -In 7.32344 4.37748 1.45259 0.023198 -0.04356 0.010331 -In 4.37748 7.32344 1.45259 -0.04356 0.023198 0.010331 -In 10.24064 4.40793 4.40352 -0.004851 0.010156 0.00187 -In 4.40793 10.24064 4.40352 0.010156 -0.004851 0.00187 -In 4.36435 4.36435 10.26294 -0.030146 -0.030146 -0.039192 -In 1.47764 1.47764 4.40038 0.020409 0.020409 0.089644 -In 1.45827 4.41146 1.44622 0.000918 0.072057 0.001823 -In 4.41146 1.45827 1.44622 0.072057 0.000918 0.001823 -In 4.37996 4.37996 4.40709 -0.018112 -0.018112 -0.014802 -P 11.49517 11.49517 9.02666 0.105719 0.105719 -0.055757 -P 11.47647 9.06861 11.54675 0.109728 -0.057985 0.044261 -P 9.06861 11.47647 11.54675 -0.057985 0.109728 0.044261 -P 11.63684 8.80678 5.93258 0.081006 -0.013596 -0.046353 -P 11.52582 6.0594 8.7394 0.065266 -0.136646 0.045546 -P 8.80678 11.63684 5.93258 -0.013596 0.081006 -0.046353 -P 8.82424 5.89446 0.01398 0.047212 -0.088568 0.006848 -P 6.0594 11.52582 8.7394 -0.136646 0.065266 0.045546 -P 5.89446 8.82424 0.01398 -0.088568 0.047212 0.006848 -P 8.77314 5.90439 5.87129 0.062164 -0.121377 -0.009296 -P 5.90439 8.77314 5.87129 -0.121377 0.062164 -0.009296 -P 5.83383 5.83383 8.73335 -0.046463 -0.046463 0.019425 -P 2.89791 8.80634 8.77763 -0.022937 0.025786 0.051166 -P 8.80634 2.89791 8.77763 0.025786 -0.022937 0.051166 -P 8.78285 8.78285 2.94894 0.056785 0.056785 -0.036516 -P 2.93328 0.00226 -0.01461 0.007727 0.022354 -0.003676 -P 0.00226 2.93328 -0.01461 0.022354 0.007727 -0.003676 -P 0.01702 0.01702 2.93375 0.053586 0.053586 -0.019685 -P 2.91875 11.6945 5.88999 0.003332 -5.7e-5 -0.014754 -P 11.6945 2.91875 5.88999 -5.7e-5 0.003332 -0.014754 -P 2.87281 5.92792 11.66199 -0.017125 -0.097127 -0.024226 -P 11.68857 5.89871 2.90873 0.018883 -0.054827 -0.019987 -P 5.92792 2.87281 11.66199 -0.097127 -0.017125 -0.024226 -P 5.89871 11.68857 2.90873 -0.054827 0.018883 -0.019987 -P 2.90538 5.86438 5.85828 -0.067633 0.007225 0.036306 -P 5.86438 2.90538 5.85828 0.007225 -0.067633 0.036306 -P 5.83642 5.83642 2.91152 0.009672 0.009672 -0.017006 -P 2.9003 2.9003 8.76455 -0.001585 -0.001585 -0.051764 -P 2.89813 8.79699 2.92105 -0.015969 0.025512 0.019892 -P 8.79699 2.89813 2.92105 0.025512 -0.015969 0.019892 -P 2.93315 2.93315 2.90768 0.011103 0.011103 0.012084 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.02848456 stress="-25.49535 5.82197 2.16865 5.82197 -25.49535 2.16865 2.16865 2.16865 -22.05762" pbc="T T T" -In 9.87808 7.64669 7.42291 0.05291 -0.060816 -0.033792 -In 7.64669 9.87808 7.42291 -0.060816 0.05291 -0.033792 -In 7.18462 7.18462 10.34295 -0.059919 -0.059919 0.059637 -In 1.36019 10.32267 7.4109 0.057298 -0.027278 -0.0242 -In 1.30901 7.47274 10.27026 0.056259 -0.064975 -0.005247 -In 10.32267 1.36019 7.4109 -0.027278 0.057298 -0.0242 -In 10.30607 7.46127 1.41015 0.008757 -0.043296 0.008043 -In 7.47274 1.30901 10.27026 -0.064975 0.056259 -0.005247 -In 7.46127 10.30607 1.41015 -0.043296 0.008757 0.008043 -In 10.26561 10.26561 4.3907 0.025047 0.025047 -0.000595 -In 10.25945 4.40918 10.21676 -0.003609 0.025965 -0.024719 -In 4.40918 10.25945 10.21676 0.025965 -0.003609 -0.024719 -In 7.30065 7.30065 4.37079 -0.061002 -0.061002 -0.022521 -In 7.35736 4.36378 7.30111 -0.036515 -0.013649 -0.012825 -In 4.36378 7.35736 7.30111 -0.013649 -0.036515 -0.012825 -In 1.37829 1.37829 10.18659 0.057593 0.057593 0.009551 -In 1.39276 10.22657 1.39264 0.067459 0.001001 0.009411 -In 10.22657 1.39276 1.39264 0.001001 0.067459 0.009411 -In 1.4083 7.3558 4.4274 0.013256 -0.035395 0.013279 -In 1.36676 4.47742 7.36122 0.056264 -0.017595 0.00704 -In 7.3558 1.4083 4.4274 -0.035395 0.013256 0.013279 -In 4.47742 1.36676 7.36122 -0.017595 0.056264 0.00704 -In 7.32485 4.37319 1.45255 0.009015 -0.030969 0.008473 -In 4.37319 7.32485 1.45255 -0.030969 0.009015 0.008473 -In 10.24087 4.40714 4.40271 0.010889 0.005832 -0.000775 -In 4.40714 10.24087 4.40271 0.005832 0.010889 -0.000775 -In 4.36179 4.36179 10.26177 -0.024668 -0.024668 -0.045435 -In 1.47937 1.47937 4.40526 0.009209 0.009209 0.057496 -In 1.45869 4.41435 1.44664 -0.003479 0.036524 -0.00083 -In 4.41435 1.45869 1.44664 0.036524 -0.003479 -0.00083 -In 4.37886 4.37886 4.4081 -0.009081 -0.009081 -0.018036 -P 11.50138 11.50138 9.02307 0.099634 0.099634 -0.067747 -P 11.48301 9.06502 11.54925 0.101321 -0.070849 0.042205 -P 9.06502 11.48301 11.54925 -0.070849 0.101321 0.042205 -P 11.64122 8.80598 5.93012 0.052777 -0.010395 -0.029871 -P 11.52939 6.05188 8.74181 0.069714 -0.092658 0.020112 -P 8.80598 11.64122 5.93012 -0.010395 0.052777 -0.029871 -P 8.82676 5.8897 0.0143 0.01154 -0.057425 0.006662 -P 6.05188 11.52939 8.74181 -0.092658 0.069714 0.020112 -P 5.8897 8.82676 0.0143 -0.057425 0.01154 0.006662 -P 8.77662 5.89759 5.87078 0.013162 -0.065242 -0.014515 -P 5.89759 8.77662 5.87078 -0.065242 0.013162 -0.014515 -P 5.83131 5.83131 8.73447 -0.041792 -0.041792 0.000889 -P 2.89812 8.80711 8.77961 -0.01293 0.007257 0.041217 -P 8.80711 2.89812 8.77961 0.007257 -0.01293 0.041217 -P 8.78576 8.78576 2.94695 0.014006 0.014006 -0.00759 -P 2.93553 0.00255 -0.01609 0.003544 0.032928 0.011011 -P 0.00255 2.93553 -0.01609 0.032928 0.003544 0.011011 -P 0.01981 0.01981 2.9323 0.042407 0.042407 -0.013349 -P 2.92094 11.69415 5.88952 0.000324 0.011948 -0.002047 -P 11.69415 2.92094 5.88952 0.011948 0.000324 -0.002047 -P 2.87395 5.92228 11.66059 -0.013576 -0.059793 -0.014907 -P 11.68941 5.89591 2.9089 0.017228 -0.031688 -0.010609 -P 5.92228 2.87395 11.66059 -0.059793 -0.013576 -0.014907 -P 5.89591 11.68941 2.9089 -0.031688 0.017228 -0.010609 -P 2.90233 5.86365 5.85916 -0.035535 0.004379 0.030752 -P 5.86365 2.90233 5.85916 0.004379 -0.035535 0.030752 -P 5.83558 5.83558 2.90918 -0.004989 -0.004989 -0.023692 -P 2.90058 2.90058 8.75941 0.001609 0.001609 -0.004559 -P 2.89749 8.79794 2.92386 -0.006345 0.011771 0.006045 -P 8.79794 2.89749 2.92386 0.011771 -0.006345 0.006045 -P 2.9334 2.9334 2.90705 0.00664 0.00664 0.016123 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.04744127 stress="-24.90818 5.63234 2.07258 5.63234 -24.90818 2.07258 2.07258 2.07258 -21.6507" pbc="T T T" -In 9.88355 7.63952 7.41853 0.087959 -0.072164 -0.038029 -In 7.63952 9.88355 7.41853 -0.072164 0.087959 -0.038029 -In 7.17574 7.17574 10.34761 -0.040019 -0.040019 0.122396 -In 1.37108 10.31645 7.40806 0.002775 0.013955 -0.019532 -In 1.31978 7.46573 10.2695 -0.001524 -0.076673 0.006781 -In 10.31645 1.37108 7.40806 0.013955 0.002775 -0.019532 -In 10.30562 7.45405 1.41339 0.033611 -0.01225 -0.02395 -In 7.46573 1.31978 10.2695 -0.076673 -0.001524 0.006781 -In 7.45405 10.30562 1.41339 -0.01225 0.033611 -0.02395 -In 10.26559 10.26559 4.39155 0.084938 0.084938 -0.018843 -In 10.25983 4.40925 10.21555 0.013795 -0.005713 -0.016528 -In 4.40925 10.25983 10.21555 -0.005713 0.013795 -0.016528 -In 7.29122 7.29122 4.36596 0.028784 0.028784 0.047691 -In 7.35562 4.35892 7.30274 -0.031978 -0.008874 -0.012366 -In 4.35892 7.35562 7.30274 -0.008874 -0.031978 -0.012366 -In 1.3884 1.3884 10.18774 0.021019 0.021019 0.025725 -In 1.40552 10.22305 1.39349 0.003848 0.064797 0.014639 -In 10.22305 1.40552 1.39349 0.064797 0.003848 0.014639 -In 1.41323 7.35339 4.42595 -0.030793 -0.053278 0.001726 -In 1.38209 4.46689 7.36596 -0.070093 0.036888 -0.040743 -In 7.35339 1.41323 4.42595 -0.053278 -0.030793 0.001726 -In 4.46689 1.38209 7.36596 0.036888 -0.070093 -0.040743 -In 7.32804 4.36344 1.45244 -0.023377 -0.00233 0.004066 -In 4.36344 7.32804 1.45244 -0.00233 -0.023377 0.004066 -In 10.24137 4.40536 4.40086 0.047745 -0.004344 -0.008027 -In 4.40536 10.24137 4.40086 -0.004344 0.047745 -0.008027 -In 4.35599 4.35599 10.25913 -0.012071 -0.012071 -0.061297 -In 1.48329 1.48329 4.41636 -0.016084 -0.016084 -0.015241 -In 1.45965 4.4209 1.44761 -0.013169 -0.044205 -0.007146 -In 4.4209 1.45965 1.44761 -0.044205 -0.013169 -0.007146 -In 4.37635 4.37635 4.41039 0.011061 0.011061 -0.025889 -P 11.51549 11.51549 9.01492 0.085756 0.085756 -0.095481 -P 11.49788 9.05685 11.55493 0.082005 -0.10015 0.037286 -P 9.05685 11.49788 11.55493 -0.10015 0.082005 0.037286 -P 11.65116 8.80416 5.92454 -0.011203 -0.002511 0.007343 -P 11.53751 6.03477 8.74729 0.082509 0.007239 -0.03844 -P 8.80416 11.65116 5.92454 -0.002511 -0.011203 0.007343 -P 8.83248 5.87891 0.01503 -0.069391 0.012998 0.00801 -P 6.03477 11.53751 8.74729 0.007239 0.082509 -0.03844 -P 5.87891 8.83248 0.01503 0.012998 -0.069391 0.00801 -P 8.78453 5.88213 5.86963 -0.097249 0.060486 -0.021664 -P 5.88213 8.78453 5.86963 0.060486 -0.097249 -0.021664 -P 5.82559 5.82559 8.73702 -0.031159 -0.031159 -0.041227 -P 2.89859 8.80885 8.7841 0.010035 -0.0351 0.018867 -P 8.80885 2.89859 8.7841 -0.0351 0.010035 0.018867 -P 8.79236 8.79236 2.94243 -0.080107 -0.080107 0.053298 -P 2.94066 0.00321 -0.01945 -0.006419 0.057132 0.044757 -P 0.00321 2.94066 -0.01945 0.057132 -0.006419 0.044757 -P 0.02614 0.02614 2.92902 0.017653 0.017653 0.001225 -P 2.92592 11.69336 5.88845 -0.006684 0.039934 0.02759 -P 11.69336 2.92592 5.88845 0.039934 -0.006684 0.02759 -P 2.87655 5.90946 11.6574 -0.00615 0.026362 0.006585 -P 11.69132 5.88955 2.90929 0.012804 0.021467 0.011138 -P 5.90946 2.87655 11.6574 0.026362 -0.00615 0.006585 -P 5.88955 11.69132 2.90929 0.021467 0.012804 0.011138 -P 2.8954 5.86198 5.86116 0.037318 -0.001963 0.018475 -P 5.86198 2.8954 5.86116 -0.001963 0.037318 0.018475 -P 5.83367 5.83367 2.90384 -0.038757 -0.038757 -0.039771 -P 2.90121 2.90121 8.74771 0.008444 0.008444 0.11082 -P 2.89606 8.80008 2.93026 0.015715 -0.019746 -0.025271 -P 8.80008 2.89606 2.93026 -0.019746 0.015715 -0.025271 -P 2.93398 2.93398 2.90562 -0.003502 -0.003502 0.025458 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.06506149 stress="-24.33629 5.72042 2.02979 5.72042 -24.33629 2.02979 2.02979 2.02979 -21.20824" pbc="T T T" -In 9.89209 7.63144 7.41403 0.065308 -0.056555 -0.030184 -In 7.63144 9.89209 7.41403 -0.056555 0.065308 -0.030184 -In 7.16929 7.16929 10.3583 -0.059019 -0.059019 0.060683 -In 1.37566 10.31495 7.40551 0.003158 -0.000157 -0.010745 -In 1.324 7.45739 10.26969 0.002949 -0.05634 0.009572 -In 10.31495 1.37566 7.40551 -0.000157 0.003158 -0.010745 -In 10.30785 7.45027 1.41297 -0.002304 0.005016 -0.003683 -In 7.45739 1.324 10.26969 -0.05634 0.002949 0.009572 -In 7.45027 10.30785 1.41297 0.005016 -0.002304 -0.003683 -In 10.2717 10.2717 4.39054 0.036915 0.036915 -0.02596 -In 10.26097 4.40887 10.21387 0.016015 -0.00572 0.001381 -In 4.40887 10.26097 10.21387 -0.00572 0.016015 0.001381 -In 7.2895 7.2895 4.36746 0.011446 0.011446 0.009342 -In 7.35261 4.35633 7.30251 -0.004977 0.004808 0.001266 -In 4.35633 7.35261 7.30251 0.004808 -0.004977 0.001266 -In 1.39397 1.39397 10.19006 0.007472 0.007472 0.02868 -In 1.41092 10.22631 1.39489 -0.006172 0.049344 0.011119 -In 10.22631 1.41092 1.39489 0.049344 -0.006172 0.011119 -In 1.413 7.34858 4.42549 -0.012806 -0.024006 0.005111 -In 1.3832 4.46531 7.36494 -0.045306 0.025439 -0.027148 -In 7.34858 1.413 4.42549 -0.024006 -0.012806 0.005111 -In 4.46531 1.3832 7.36494 0.025439 -0.045306 -0.027148 -In 7.32764 4.35935 1.45269 -0.029671 0.002107 0.000551 -In 4.35935 7.32764 1.45269 0.002107 -0.029671 0.000551 -In 10.24502 4.40433 4.39954 0.018507 0.00162 0.007044 -In 4.40433 10.24502 4.39954 0.00162 0.018507 0.007044 -In 4.35279 4.35279 10.25366 0.011064 0.011064 -0.017072 -In 1.48371 1.48371 4.41972 -0.006371 -0.006371 -0.028802 -In 1.45908 4.42035 1.44748 0.011095 -0.035767 0.009015 -In 4.42035 1.45908 1.44748 -0.035767 0.011095 0.009015 -In 4.37613 4.37613 4.40945 0.012406 0.012406 -0.01515 -P 11.52734 11.52734 9.00476 0.066535 0.066535 -0.074914 -P 11.50976 9.04636 11.55989 0.069185 -0.078348 0.033145 -P 9.04636 11.50976 11.55989 -0.078348 0.069185 0.033145 -P 11.65435 8.80325 5.92283 -0.012914 0.010681 0.000314 -P 11.54671 6.02841 8.74672 0.037694 0.025657 -0.040329 -P 8.80325 11.65435 5.92283 0.010681 -0.012914 0.000314 -P 8.82978 5.8755 0.01591 -0.030775 0.006785 0.014038 -P 6.02841 11.54671 8.74672 0.025657 0.037694 -0.040329 -P 5.8755 8.82978 0.01591 0.006785 -0.030775 0.014038 -P 8.7807 5.88028 5.8676 -0.070086 0.034874 -0.014262 -P 5.88028 8.7807 5.8676 0.034874 -0.070086 -0.014262 -P 5.82104 5.82104 8.73507 0.003136 0.003136 -0.011677 -P 2.8995 8.80702 8.78727 0.005808 -0.034388 -0.004258 -P 8.80702 2.8995 8.78727 -0.034388 0.005808 -0.004258 -P 8.78925 8.78925 2.94446 -0.035152 -0.035152 0.032028 -P 2.94226 0.00759 -0.01757 -0.00728 0.021575 0.020743 -P 0.00759 2.94226 -0.01757 0.021575 -0.00728 0.020743 -P 0.02996 0.02996 2.92779 0.011996 0.011996 -0.003632 -P 2.92744 11.69591 5.89001 -0.009401 0.023349 0.009652 -P 11.69591 2.92744 5.89001 0.023349 -0.009401 0.009652 -P 2.87715 5.9062 11.65659 0.005597 0.015977 0.015881 -P 11.69301 5.88854 2.91025 0.005468 0.010447 -0.000671 -P 5.9062 2.87715 11.65659 0.015977 0.005597 0.015881 -P 5.88854 11.69301 2.91025 0.010447 0.005468 -0.000671 -P 2.8953 5.86117 5.8633 0.037028 -0.017599 -0.009757 -P 5.86117 2.8953 5.8633 -0.017599 0.037028 -0.009757 -P 5.83012 5.83012 2.89883 -0.011903 -0.011903 -0.004739 -P 2.90208 2.90208 8.751 -0.003653 -0.003653 0.051522 -P 2.89661 8.79952 2.93101 0.008502 -0.017864 -0.009117 -P 8.79952 2.89661 2.93101 -0.017864 0.008502 -0.009117 -P 2.93396 2.93396 2.90688 -0.01043 -0.01043 0.02233 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.07469431 stress="-23.41785 5.84589 1.96831 5.84589 -23.41785 1.9683 1.96831 1.9683 -20.49604" pbc="T T T" -In 9.90528 7.61894 7.40707 0.034348 -0.038849 -0.01959 -In 7.61894 9.90528 7.40707 -0.038849 0.034348 -0.01959 -In 7.15932 7.15932 10.37483 -0.088097 -0.088097 -0.0308 -In 1.38274 10.31264 7.40157 0.003096 -0.02227 0.003779 -In 1.33053 7.44449 10.26997 0.009299 -0.024012 0.012367 -In 10.31264 1.38274 7.40157 -0.02227 0.003096 0.003779 -In 10.31132 7.44442 1.41231 -0.057512 0.031285 0.026996 -In 7.44449 1.33053 10.26997 -0.024012 0.009299 0.012367 -In 7.44442 10.31132 1.41231 0.031285 -0.057512 0.026996 -In 10.28115 10.28115 4.38897 -0.035778 -0.035778 -0.034897 -In 10.26274 4.40828 10.21128 0.019033 -0.00556 0.028814 -In 4.40828 10.26274 10.21128 -0.00556 0.019033 0.028814 -In 7.28685 7.28685 4.36977 -0.013884 -0.013884 -0.050147 -In 7.34797 4.35232 7.30215 0.037523 0.026391 0.023237 -In 4.35232 7.34797 7.30215 0.026391 0.037523 0.023237 -In 1.4026 1.4026 10.19364 -0.014132 -0.014132 0.034412 -In 1.41928 10.23133 1.39705 -0.021941 0.025404 0.005075 -In 10.23133 1.41928 1.39705 0.025404 -0.021941 0.005075 -In 1.41263 7.34115 4.42478 0.015471 0.021534 0.010791 -In 1.38492 4.46287 7.36335 -0.005433 0.006822 -0.007561 -In 7.34115 1.41263 4.42478 0.021534 0.015471 0.010791 -In 4.46287 1.38492 7.36335 0.006822 -0.005433 -0.007561 -In 7.32702 4.35303 1.45307 -0.039935 0.009163 -0.005088 -In 4.35303 7.32702 1.45307 0.009163 -0.039935 -0.005088 -In 10.25065 4.40274 4.39749 -0.025999 0.010479 0.02995 -In 4.40274 10.25065 4.39749 0.010479 -0.025999 0.02995 -In 4.34784 4.34784 10.24519 0.049377 0.049377 0.05439 -In 1.48436 1.48436 4.42492 0.008671 0.008671 -0.050388 -In 1.45821 4.4195 1.44728 0.04954 -0.022125 0.034801 -In 4.4195 1.45821 1.44728 -0.022125 0.04954 0.034801 -In 4.37581 4.37581 4.40799 0.014609 0.014609 0.001347 -P 11.54565 11.54565 8.98906 0.037678 0.037678 -0.044398 -P 11.52813 9.03013 11.56757 0.049478 -0.044442 0.027697 -P 9.03013 11.52813 11.56757 -0.044442 0.049478 0.027697 -P 11.65928 8.80184 5.92018 -0.01605 0.031894 -0.0101 -P 11.56095 6.01859 8.74584 -0.033804 0.055463 -0.041949 -P 8.80184 11.65928 5.92018 0.031894 -0.01605 -0.0101 -P 8.82562 5.87024 0.01726 0.029712 -0.002732 0.023115 -P 6.01859 11.56095 8.74584 0.055463 -0.033804 -0.041949 -P 5.87024 8.82562 0.01726 -0.002732 0.029712 0.023115 -P 8.77479 5.87741 5.86447 -0.028357 -0.00378 -0.001272 -P 5.87741 8.77479 5.86447 -0.00378 -0.028357 -0.001272 -P 5.81402 5.81402 8.73206 0.05578 0.05578 0.032905 -P 2.90091 8.80419 8.79216 -0.000919 -0.033255 -0.040162 -P 8.80419 2.90091 8.79216 -0.033255 -0.000919 -0.040162 -P 8.78443 8.78443 2.94759 0.032842 0.032842 -0.001869 -P 2.94473 0.01436 -0.01468 -0.009582 -0.034087 -0.017119 -P 0.01436 2.94473 -0.01468 -0.034087 -0.009582 -0.017119 -P 0.03586 0.03586 2.92588 0.00358 0.00358 -0.011298 -P 2.92979 11.69987 5.89242 -0.013908 -0.002982 -0.018553 -P 11.69987 2.92979 5.89242 -0.002982 -0.013908 -0.018553 -P 2.87808 5.90117 11.65534 0.024847 -0.000763 0.030891 -P 11.69562 5.88697 2.91173 -0.006336 -0.006719 -0.019325 -P 5.90117 2.87808 11.65534 -0.000763 0.024847 0.030891 -P 5.88697 11.69562 2.91173 -0.006719 -0.006336 -0.019325 -P 2.89515 5.85992 5.8666 0.036007 -0.041797 -0.053963 -P 5.85992 2.89515 5.8666 -0.041797 0.036007 -0.053963 -P 5.82462 5.82462 2.89109 0.028568 0.028568 0.048548 -P 2.90341 2.90341 8.75607 -0.024329 -0.024329 -0.043366 -P 2.89747 8.79865 2.93217 -0.002672 -0.014642 0.016176 -P 8.79865 2.89747 2.93217 -0.014642 -0.002672 0.016176 -P 2.93392 2.93392 2.90883 -0.021213 -0.021213 0.017545 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08370898 stress="-22.84584 5.57296 1.94762 5.57296 -22.84584 1.94762 1.94762 1.94762 -19.98311" pbc="T T T" -In 9.91408 7.61002 7.40229 -0.003298 -0.003837 -0.028022 -In 7.61002 9.91408 7.40229 -0.003837 -0.003298 -0.028022 -In 7.14681 7.14681 10.37888 -0.022093 -0.022093 0.045242 -In 1.38601 10.30956 7.40026 0.008305 -0.020451 -0.006882 -In 1.33415 7.4368 10.27126 0.016263 -0.008878 0.000624 -In 10.30956 1.38601 7.40026 -0.020451 0.008305 -0.006882 -In 10.30735 7.4449 1.41458 -0.031632 0.015018 0.020821 -In 7.4368 1.33415 10.27126 -0.008878 0.016263 0.000624 -In 7.4449 10.30735 1.41458 0.015018 -0.031632 0.020821 -In 10.28175 10.28175 4.38502 -0.023244 -0.023244 -0.017744 -In 10.26528 4.40751 10.2129 -0.002892 0.006764 -0.012188 -In 4.40751 10.26528 10.2129 0.006764 -0.002892 -0.012188 -In 7.28442 7.28442 4.36601 0.011923 0.011923 -0.027328 -In 7.34955 4.35312 7.30419 -0.001654 0.0107 -0.002052 -In 4.35312 7.34955 7.30419 0.0107 -0.001654 -0.002052 -In 1.4049 1.4049 10.1984 -0.0047 -0.0047 0.018927 -In 1.42073 10.23585 1.39844 -0.001445 -0.0128 0.014734 -In 10.23585 1.42073 1.39844 -0.0128 -0.001445 0.014734 -In 1.41394 7.34005 4.42549 0.007365 0.01659 0.007001 -In 1.38513 4.46249 7.36197 0.010013 0.001382 -0.015345 -In 7.34005 1.41394 4.42549 0.01659 0.007365 0.007001 -In 4.46249 1.38513 7.36197 0.001382 0.010013 -0.015345 -In 7.323 4.35123 1.45275 0.003883 0.016892 0.018599 -In 4.35123 7.323 1.45275 0.016892 0.003883 0.018599 -In 10.25057 4.40306 4.39946 -0.027757 0.007181 0.014166 -In 4.40306 10.25057 4.39946 0.007181 -0.027757 0.014166 -In 4.35041 4.35041 10.24675 0.01581 0.01581 0.01849 -In 1.48546 1.48546 4.42236 -0.005788 -0.005788 -0.012076 -In 1.46251 4.41705 1.45048 0.013183 -0.015144 0.014645 -In 4.41705 1.46251 1.45048 -0.015144 0.013183 0.014645 -In 4.37705 4.37705 4.4075 0.003545 0.003545 -0.022738 -P 11.55692 11.55692 8.97826 0.010619 0.010619 -0.021065 -P 11.54053 9.0191 11.57342 0.023341 -0.026706 0.02201 -P 9.0191 11.54053 11.57342 -0.026706 0.023341 0.02201 -P 11.65984 8.80426 5.91811 -0.00887 0.017976 -0.020357 -P 11.56375 6.01968 8.74151 -0.037083 0.012902 -0.004849 -P 8.80426 11.65984 5.91811 0.017976 -0.00887 -0.020357 -P 8.82666 5.86777 0.02 -0.001982 0.004767 0.005388 -P 6.01968 11.56375 8.74151 0.012902 -0.037083 -0.004849 -P 5.86777 8.82666 0.02 0.004767 -0.001982 0.005388 -P 8.76962 5.87584 5.86303 -0.002163 0.006168 -0.009159 -P 5.87584 8.76962 5.86303 0.006168 -0.002163 -0.009159 -P 5.81632 5.81632 8.7339 0.007103 0.007103 -0.023534 -P 2.90141 8.79987 8.79044 0.001869 -0.002369 -0.001156 -P 8.79987 2.90141 8.79044 -0.002369 0.001869 -0.001156 -P 8.7855 8.7855 2.94873 0.016 0.016 0.004728 -P 2.94487 0.014 -0.01507 0.003981 -0.006589 0.003589 -P 0.014 2.94487 -0.01507 -0.006589 0.003981 0.003589 -P 0.03868 0.03868 2.92401 -0.013024 -0.013024 0.001282 -P 2.92947 11.70125 5.89168 -0.01084 -0.012187 -0.023204 -P 11.70125 2.92947 5.89168 -0.012187 -0.01084 -0.023204 -P 2.88081 5.89898 11.65772 0.012315 -0.02117 0.019891 -P 11.69612 5.88568 2.91053 -0.00968 -0.003316 -0.003804 -P 5.89898 2.88081 11.65772 -0.02117 0.012315 0.019891 -P 5.88568 11.69612 2.91053 -0.003316 -0.00968 -0.003804 -P 2.89848 5.85545 5.8629 0.021558 0.00154 -0.008535 -P 5.85545 2.89848 5.8629 0.00154 0.021558 -0.008535 -P 5.82499 5.82499 2.8924 0.011292 0.011292 0.015822 -P 2.90168 2.90168 8.75412 0.011836 0.011836 -0.010567 -P 2.89758 8.79691 2.93418 0.004042 -0.000825 0.001305 -P 8.79691 2.89758 2.93418 -0.000825 0.004042 0.001305 -P 2.93191 2.93191 2.9113 0.010293 0.010293 0.016119 -62 -Lattice="11.70751661 0.0 0.0 0.0 11.70751661 0.0 0.0 0.0 11.70751661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-295.08428316 stress="-22.58793 5.4522 1.93927 5.4522 -22.58793 1.93927 1.93927 1.93927 -19.75079" pbc="T T T" -In 9.9179 7.60614 7.40021 -0.018483 0.010306 -0.0325 -In 7.60614 9.9179 7.40021 0.010306 -0.018483 -0.0325 -In 7.14138 7.14138 10.38065 0.007171 0.007171 0.079737 -In 1.38743 10.30823 7.3997 0.01056 -0.019723 -0.011452 -In 1.33573 7.43345 10.27182 0.019442 -0.00232 -0.00461 -In 10.30823 1.38743 7.3997 -0.019723 0.01056 -0.011452 -In 10.30563 7.44512 1.41557 -0.020341 0.00808 0.017953 -In 7.43345 1.33573 10.27182 -0.00232 0.019442 -0.00461 -In 7.44512 10.30563 1.41557 0.00808 -0.020341 0.017953 -In 10.28202 10.28202 4.38331 -0.017813 -0.017813 -0.010557 -In 10.26639 4.40717 10.2136 -0.012444 0.012065 -0.029722 -In 4.40717 10.26639 10.2136 0.012065 -0.012444 -0.029722 -In 7.28337 7.28337 4.36438 0.023213 0.023213 -0.017642 -In 7.35024 4.35346 7.30507 -0.018598 0.004148 -0.012831 -In 4.35346 7.35024 7.30507 0.004148 -0.018598 -0.012831 -In 1.40589 1.40589 10.20046 -0.000742 -0.000742 0.012359 -In 1.42136 10.23781 1.39904 0.007325 -0.029292 0.018773 -In 10.23781 1.42136 1.39904 -0.029292 0.007325 0.018773 -In 1.4145 7.33957 4.42581 0.004044 0.014166 0.0053 -In 1.38522 4.46232 7.36137 0.016861 -0.001133 -0.019013 -In 7.33957 1.4145 4.42581 0.014166 0.004044 0.0053 -In 4.46232 1.38522 7.36137 -0.001133 0.016861 -0.019013 -In 7.32125 4.35045 1.45262 0.022814 0.020345 0.028966 -In 4.35045 7.32125 1.45262 0.020345 0.022814 0.028966 -In 10.25054 4.4032 4.40031 -0.02828 0.005673 0.007351 -In 4.4032 10.25054 4.40031 0.005673 -0.02828 0.007351 -In 4.35152 4.35152 10.24743 0.001489 0.001489 0.003361 -In 1.48593 1.48593 4.42125 -0.012101 -0.012101 0.004474 -In 1.46438 4.41599 1.45187 -0.002477 -0.012073 0.005946 -In 4.41599 1.46438 1.45187 -0.012073 -0.002477 0.005946 -In 4.37758 4.37758 4.40729 -0.001183 -0.001183 -0.033491 -P 11.56182 11.56182 8.97357 -0.000942 -0.000942 -0.011314 -P 11.54592 9.01431 11.57596 0.011833 -0.019021 0.019922 -P 9.01431 11.54592 11.57596 -0.019021 0.011833 0.019922 -P 11.66008 8.80531 5.91721 -0.006008 0.012059 -0.024569 -P 11.56497 6.02016 8.73964 -0.038278 -0.005492 0.01152 -P 8.80531 11.66008 5.91721 0.012059 -0.006008 -0.024569 -P 8.82711 5.86669 0.0212 -0.015878 0.008017 -0.002356 -P 6.02016 11.56497 8.73964 -0.005492 -0.038278 0.01152 -P 5.86669 8.82711 0.0212 0.008017 -0.015878 -0.002356 -P 8.76738 5.87516 5.8624 0.009072 0.010807 -0.012274 -P 5.87516 8.76738 5.8624 0.010807 0.009072 -0.012274 -P 5.81731 5.81731 8.7347 -0.014508 -0.014508 -0.049326 -P 2.90163 8.79799 8.78969 0.002803 0.01105 0.015824 -P 8.79799 2.90163 8.78969 0.01105 0.002803 0.015824 -P 8.78597 8.78597 2.94922 0.008612 0.008612 0.007669 -P 2.94493 0.01385 -0.01524 0.009763 0.005371 0.012569 -P 0.01385 2.94493 -0.01524 0.005371 0.009763 0.012569 -P 0.03991 0.03991 2.9232 -0.020273 -0.020273 0.00677 -P 2.92933 11.70186 5.89136 -0.00947 -0.016332 -0.025204 -P 11.70186 2.92933 5.89136 -0.016332 -0.00947 -0.025204 -P 2.882 5.89802 11.65876 0.00682 -0.03019 0.014974 -P 11.69634 5.88512 2.91001 -0.011226 -0.001837 0.002989 -P 5.89802 2.882 11.65876 -0.03019 0.00682 0.014974 -P 5.88512 11.69634 2.91001 -0.001837 -0.011226 0.002989 -P 2.89993 5.85351 5.86129 0.014855 0.020499 0.011294 -P 5.85351 2.89993 5.86129 0.020499 0.014855 0.011294 -P 5.82516 5.82516 2.89297 0.00366 0.00366 0.001388 -P 2.90093 2.90093 8.75327 0.027285 0.027285 0.003467 -P 2.89763 8.79615 2.93506 0.006985 0.005177 -0.005003 -P 8.79615 2.89763 2.93506 0.005177 0.006985 -0.005003 -P 2.93104 2.93104 2.91238 0.024084 0.024084 0.015408 diff --git a/examples/PACKAGES/pod/InP/XYZ/vP.xyz b/examples/PACKAGES/pod/InP/XYZ/vP.xyz deleted file mode 100644 index 886820c87b..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/vP.xyz +++ /dev/null @@ -1,2170 +0,0 @@ -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51862252 stress="-11.45912 -0.09834 -0.09834 -0.09834 -11.45912 -0.09834 -0.09834 -0.09834 -11.45912" pbc="T T T" -In 10.04183 10.04183 10.04183 0.04105 0.04105 0.04105 -In 10.10104 7.47632 7.47632 0.039827 -0.034437 -0.034437 -In 7.47632 10.10104 7.47632 -0.034437 0.039827 -0.034437 -In 7.47632 7.47632 10.10104 -0.034437 -0.034437 0.039827 -In 13.15807 10.24891 7.31198 0.00472 -0.008807 0.001256 -In 13.15807 7.31198 10.24891 0.00472 0.001256 -0.008807 -In 10.24891 13.15807 7.31198 -0.008807 0.00472 0.001256 -In 10.24891 7.31198 13.15807 -0.008807 0.001256 0.00472 -In 7.31198 13.15807 10.24891 0.001256 0.00472 -0.008807 -In 7.31198 10.24891 13.15807 0.001256 -0.008807 0.00472 -In 10.24668 10.24668 4.39645 -0.002996 -0.002996 -0.005729 -In 10.24668 4.39645 10.24668 -0.002996 -0.005729 -0.002996 -In 4.39645 10.24668 10.24668 -0.005729 -0.002996 -0.002996 -In 7.31657 7.31657 4.40379 0.002942 0.002942 -0.006923 -In 7.31657 4.40379 7.31657 0.002942 -0.006923 0.002942 -In 4.40379 7.31657 7.31657 -0.006923 0.002942 0.002942 -In 13.12312 13.12312 10.23697 0.004826 0.004826 -0.006844 -In 13.12312 10.23697 13.12312 0.004826 -0.006844 0.004826 -In 10.23697 13.12312 13.12312 -0.006844 0.004826 0.004826 -In 13.13821 7.31463 4.42024 0.000199 0.010793 -0.000252 -In 13.13821 4.42024 7.31463 0.000199 -0.000252 0.010793 -In 7.31463 13.13821 4.42024 0.010793 0.000199 -0.000252 -In 4.42024 13.13821 7.31463 -0.000252 0.000199 0.010793 -In 7.31463 4.42024 13.13821 0.010793 -0.000252 0.000199 -In 4.42024 7.31463 13.13821 -0.000252 0.010793 0.000199 -In 10.24391 4.42578 4.42578 -0.009896 -0.002106 -0.002106 -In 4.42578 10.24391 4.42578 -0.002106 -0.009896 -0.002106 -In 4.42578 4.42578 10.24391 -0.002106 -0.002106 -0.009896 -In 16.0913 10.23518 10.23518 0.00467 -0.001016 -0.001016 -In 10.23518 16.0913 10.23518 -0.001016 0.00467 -0.001016 -In 10.23518 10.23518 16.0913 -0.001016 -0.001016 0.00467 -In 16.09331 7.32162 7.32162 0.001949 -0.002177 -0.002177 -In 13.1702 13.1702 4.3879 9.8e-5 9.8e-5 -0.001612 -In 13.1702 4.3879 13.1702 9.8e-5 -0.001612 9.8e-5 -In 7.32162 16.09331 7.32162 -0.002177 0.001949 -0.002177 -In 7.32162 7.32162 16.09331 -0.002177 -0.002177 0.001949 -In 4.3879 13.1702 13.1702 -0.001612 9.8e-5 9.8e-5 -In 10.23798 7.3212 1.46359 -0.000198 -3.9e-5 -0.000639 -In 7.3212 10.23798 1.46359 -3.9e-5 -0.000198 -0.000639 -In 10.23798 1.46359 7.3212 -0.000198 -0.000639 -3.9e-5 -In 7.3212 1.46359 10.23798 -3.9e-5 -0.000639 -0.000198 -In 1.46359 10.23798 7.3212 -0.000639 -0.000198 -3.9e-5 -In 1.46359 7.3212 10.23798 -0.000639 -3.9e-5 -0.000198 -In 4.39172 4.39172 4.39172 -0.002297 -0.002297 -0.002297 -In 16.09252 13.16747 7.31818 0.003062 -9.6e-5 -0.001008 -In 13.16747 16.09252 7.31818 -9.6e-5 0.003062 -0.001008 -In 16.09252 7.31818 13.16747 0.003062 -0.001008 -9.6e-5 -In 13.16747 7.31818 16.09252 -9.6e-5 -0.001008 0.003062 -In 7.31818 16.09252 13.16747 -0.001008 0.003062 -9.6e-5 -In 7.31818 13.16747 16.09252 -0.001008 -9.6e-5 0.003062 -In 16.09301 10.24 4.39155 0.001501 -0.00159 -0.002438 -In 16.09301 4.39155 10.24 0.001501 -0.002438 -0.00159 -In 10.24 16.09301 4.39155 -0.00159 0.001501 -0.002438 -In 10.24 4.39155 16.09301 -0.00159 -0.002438 0.001501 -In 4.39155 16.09301 10.24 -0.002438 0.001501 -0.00159 -In 4.39155 10.24 16.09301 -0.002438 -0.00159 0.001501 -In 13.16629 10.23973 1.46346 0.002214 -0.00035 0.000733 -In 10.23973 13.16629 1.46346 -0.00035 0.002214 0.000733 -In 13.16629 1.46346 10.23973 0.002214 0.000733 -0.00035 -In 10.23973 1.46346 13.16629 -0.00035 0.000733 0.002214 -In 1.46346 13.16629 10.23973 0.000733 0.002214 -0.00035 -In 1.46346 10.23973 13.16629 0.000733 -0.00035 0.002214 -In 7.31967 4.39373 1.46788 -0.000698 -0.001972 -0.00262 -In 7.31967 1.46788 4.39373 -0.000698 -0.00262 -0.001972 -In 4.39373 7.31967 1.46788 -0.001972 -0.000698 -0.00262 -In 4.39373 1.46788 7.31967 -0.001972 -0.00262 -0.000698 -In 1.46788 7.31967 4.39373 -0.00262 -0.000698 -0.001972 -In 1.46788 4.39373 7.31967 -0.00262 -0.001972 -0.000698 -In 16.08686 13.16149 13.16149 0.003323 0.003214 0.003214 -In 13.16149 16.08686 13.16149 0.003214 0.003323 0.003214 -In 13.16149 13.16149 16.08686 0.003214 0.003214 0.003323 -In 16.09446 4.39275 4.39275 -0.000285 -0.000529 -0.000529 -In 4.39275 16.09446 4.39275 -0.000529 -0.000285 -0.000529 -In 4.39275 4.39275 16.09446 -0.000529 -0.000529 -0.000285 -In 13.16582 4.39168 1.46493 0.001456 -0.000228 -1.6e-5 -In 13.16582 1.46493 4.39168 0.001456 -1.6e-5 -0.000228 -In 4.39168 13.16582 1.46493 -0.000228 0.001456 -1.6e-5 -In 1.46493 13.16582 4.39168 -1.6e-5 0.001456 -0.000228 -In 4.39168 1.46493 13.16582 -0.000228 -1.6e-5 0.001456 -In 1.46493 4.39168 13.16582 -1.6e-5 -0.000228 0.001456 -In 16.0823 16.0823 10.23683 0.003684 0.003684 -0.000892 -In 16.0823 10.23683 16.0823 0.003684 -0.000892 0.003684 -In 10.23683 16.0823 16.0823 -0.000892 0.003684 0.003684 -In 16.08939 7.31991 1.47035 -0.001423 0.002442 0.000862 -In 16.08939 1.47035 7.31991 -0.001423 0.000862 0.002442 -In 7.31991 16.08939 1.47035 0.002442 -0.001423 0.000862 -In 1.47035 16.08939 7.31991 0.000862 -0.001423 0.002442 -In 7.31991 1.47035 16.08939 0.002442 0.000862 -0.001423 -In 1.47035 7.31991 16.08939 0.000862 0.002442 -0.001423 -In 10.23846 1.47013 1.47013 -0.002715 -0.000112 -0.000112 -In 1.47013 10.23846 1.47013 -0.000112 -0.002715 -0.000112 -In 1.47013 1.47013 10.23846 -0.000112 -0.000112 -0.002715 -In 16.09653 16.09653 4.39102 0.000587 0.000587 -0.000589 -In 16.09653 4.39102 16.09653 0.000587 -0.000589 0.000587 -In 16.09484 13.16514 1.45906 0.000723 0.001289 0.000691 -In 4.39102 16.09653 16.09653 -0.000589 0.000587 0.000587 -In 13.16514 16.09484 1.45906 0.001289 0.000723 0.000691 -In 16.09484 1.45906 13.16514 0.000723 0.000691 0.001289 -In 13.16514 1.45906 16.09484 0.001289 0.000691 0.000723 -In 1.45906 16.09484 13.16514 0.000691 0.000723 0.001289 -In 1.45906 13.16514 16.09484 0.000691 0.001289 0.000723 -In 4.39267 1.46318 1.46318 -0.001397 -0.000746 -0.000746 -In 1.46318 4.39267 1.46318 -0.000746 -0.001397 -0.000746 -In 1.46318 1.46318 4.39267 -0.000746 -0.000746 -0.001397 -In 16.093 16.093 16.093 0.00096 0.00096 0.00096 -In 16.09546 1.4623 1.4623 0.000433 -0.000162 -0.000162 -In 1.4623 16.09546 1.4623 -0.000162 0.000433 -0.000162 -In 1.4623 1.4623 16.09546 -0.000162 -0.000162 0.000433 -P 11.63579 11.63579 8.78316 0.003447 0.003447 0.000934 -P 11.63579 8.78316 11.63579 0.003447 0.000934 0.003447 -P 8.78316 11.63579 11.63579 0.000934 0.003447 0.003447 -P 11.65687 8.77813 5.90054 0.004418 -0.003743 0.000543 -P 11.65687 5.90054 8.77813 0.004418 0.000543 -0.003743 -P 8.77813 11.65687 5.90054 -0.003743 0.004418 0.000543 -P 8.77813 5.90054 11.65687 -0.003743 0.000543 0.004418 -P 5.90054 11.65687 8.77813 0.000543 0.004418 -0.003743 -P 5.90054 8.77813 11.65687 0.000543 -0.003743 0.004418 -P 8.78749 5.91274 5.91274 -0.001319 -0.002279 -0.002279 -P 5.91274 8.78749 5.91274 -0.002279 -0.001319 -0.002279 -P 5.91274 5.91274 8.78749 -0.002279 -0.002279 -0.001319 -P 14.62074 8.77778 8.77778 -0.00333 0.001832 0.001832 -P 8.77778 14.62074 8.77778 0.001832 -0.00333 0.001832 -P 8.77778 8.77778 14.62074 0.001832 0.001832 -0.00333 -P 8.78006 8.78006 2.93327 -0.001249 -0.001249 0.00342 -P 8.78006 2.93327 8.78006 -0.001249 0.00342 -0.001249 -P 2.93327 8.78006 8.78006 0.00342 -0.001249 -0.001249 -P 14.62098 11.69526 11.69526 0.002575 0.000877 0.000877 -P 11.69526 14.62098 11.69526 0.000877 0.002575 0.000877 -P 11.69526 11.69526 14.62098 0.000877 0.000877 0.002575 -P 14.63038 11.70578 5.8528 -0.006611 -0.002545 0.003837 -P 11.70578 14.63038 5.8528 -0.002545 -0.006611 0.003837 -P 14.63038 5.8528 11.70578 -0.006611 0.003837 -0.002545 -P 11.70578 5.8528 14.63038 -0.002545 0.003837 -0.006611 -P 5.8528 14.63038 11.70578 0.003837 -0.006611 -0.002545 -P 5.8528 11.70578 14.63038 0.003837 -0.002545 -0.006611 -P 14.6279 5.85841 5.85841 0.001376 6.2e-5 6.2e-5 -P 11.70591 11.70591 2.92678 -0.002949 -0.002949 0.00453 -P 11.70591 2.92678 11.70591 -0.002949 0.00453 -0.002949 -P 5.85841 14.6279 5.85841 6.2e-5 0.001376 6.2e-5 -P 5.85841 5.85841 14.6279 6.2e-5 6.2e-5 0.001376 -P 2.92678 11.70591 11.70591 0.00453 -0.002949 -0.002949 -P 11.70003 5.85866 2.93066 -0.001107 0.000178 -0.001289 -P 11.70003 2.93066 5.85866 -0.001107 -0.001289 0.000178 -P 5.85866 11.70003 2.93066 0.000178 -0.001107 -0.001289 -P 2.93066 11.70003 5.85866 -0.001289 -0.001107 0.000178 -P 5.85866 2.93066 11.70003 0.000178 -0.001289 -0.001107 -P 2.93066 5.85866 11.70003 -0.001289 0.000178 -0.001107 -P 5.85714 5.85714 2.93276 9.4e-5 9.4e-5 0.002299 -P 5.85714 2.93276 5.85714 9.4e-5 0.002299 9.4e-5 -P 2.93276 5.85714 5.85714 0.002299 9.4e-5 9.4e-5 -P 14.60545 14.60545 8.78318 -0.001118 -0.001118 0.004739 -P 14.60545 8.78318 14.60545 -0.001118 0.004739 -0.001118 -P 8.78318 14.60545 14.60545 0.004739 -0.001118 -0.001118 -P 14.61334 8.7759 2.94434 -2.1e-5 -0.003593 -0.00159 -P 14.61334 2.94434 8.7759 -2.1e-5 -0.00159 -0.003593 -P 8.7759 14.61334 2.94434 -0.003593 -2.1e-5 -0.00159 -P 8.7759 2.94434 14.61334 -0.003593 -0.00159 -2.1e-5 -P 2.94434 14.61334 8.7759 -0.00159 -2.1e-5 -0.003593 -P 2.94434 8.7759 14.61334 -0.00159 -0.003593 -2.1e-5 -P 8.78484 2.9475 2.9475 0.004212 0.001371 0.001371 -P 2.9475 8.78484 2.9475 0.001371 0.004212 0.001371 -P 2.9475 2.9475 8.78484 0.001371 0.001371 0.004212 -P 17.55826 11.7037 8.77905 -0.000632 -0.001703 0.000281 -P 17.55826 8.77905 11.7037 -0.000632 0.000281 -0.001703 -P 11.7037 17.55826 8.77905 -0.001703 -0.000632 0.000281 -P 8.77905 17.55826 11.7037 0.000281 -0.000632 -0.001703 -P 11.7037 8.77905 17.55826 -0.001703 0.000281 -0.000632 -P 8.77905 11.7037 17.55826 0.000281 -0.001703 -0.000632 -P 17.55961 8.77938 5.85464 -0.000285 -0.000177 0.00042 -P 17.55961 5.85464 8.77938 -0.000285 0.00042 -0.000177 -P 8.77938 17.55961 5.85464 -0.000177 -0.000285 0.00042 -P 5.85464 17.55961 8.77938 0.00042 -0.000285 -0.000177 -P 8.77938 5.85464 17.55961 -0.000177 0.00042 -0.000285 -P 5.85464 8.77938 17.55961 0.00042 -0.000177 -0.000285 -P 14.62798 14.62798 14.62798 -3.1e-5 -3.1e-5 -3.1e-5 -P 14.63316 14.63316 2.92337 -0.000135 -0.000135 7.6e-5 -P 14.63316 2.92337 14.63316 -0.000135 7.6e-5 -0.000135 -P 2.92337 14.63316 14.63316 7.6e-5 -0.000135 -0.000135 -P 14.63166 2.92761 2.92761 -0.000694 0.000134 0.000134 -P 2.92761 14.63166 2.92761 0.000134 -0.000694 0.000134 -P 2.92761 2.92761 14.63166 0.000134 0.000134 -0.000694 -P 2.92764 2.92764 2.92764 -0.00027 -0.00027 -0.00027 -P 17.55538 14.62781 11.70178 0.002296 -0.000903 -0.000945 -P 17.55538 11.70178 14.62781 0.002296 -0.000945 -0.000903 -P 14.62781 17.55538 11.70178 -0.000903 0.002296 -0.000945 -P 14.62781 11.70178 17.55538 -0.000903 -0.000945 0.002296 -P 11.70178 17.55538 14.62781 -0.000945 0.002296 -0.000903 -P 11.70178 14.62781 17.55538 -0.000945 -0.000903 0.002296 -P 17.56075 14.63079 5.85598 -0.001088 -0.001416 -2.0e-6 -P 14.63079 17.56075 5.85598 -0.001416 -0.001088 -2.0e-6 -P 17.56075 5.85598 14.63079 -0.001088 -2.0e-6 -0.001416 -P 14.63079 5.85598 17.56075 -0.001416 -2.0e-6 -0.001088 -P 17.5596 11.7026 2.92713 -0.001261 -0.000353 0.001166 -P 5.85598 17.56075 14.63079 -2.0e-6 -0.001088 -0.001416 -P 5.85598 14.63079 17.56075 -2.0e-6 -0.001416 -0.001088 -P 11.7026 17.5596 2.92713 -0.000353 -0.001261 0.001166 -P 17.5596 2.92713 11.7026 -0.001261 0.001166 -0.000353 -P 11.7026 2.92713 17.5596 -0.000353 0.001166 -0.001261 -P 17.56116 5.85742 2.92963 -0.000218 -0.000731 0.000575 -P 2.92713 17.5596 11.7026 0.001166 -0.001261 -0.000353 -P 17.56116 2.92963 5.85742 -0.000218 0.000575 -0.000731 -P 2.92713 11.7026 17.5596 0.001166 -0.000353 -0.001261 -P 5.85742 17.56116 2.92963 -0.000731 -0.000218 0.000575 -P 2.92963 17.56116 5.85742 0.000575 -0.000218 -0.000731 -P 5.85742 2.92963 17.56116 -0.000731 0.000575 -0.000218 -P 2.92963 5.85742 17.56116 0.000575 -0.000731 -0.000218 -P 17.55752 17.55752 8.78081 0.00061 0.00061 -0.001013 -P 17.55752 8.78081 17.55752 0.00061 -0.001013 0.00061 -P 8.78081 17.55752 17.55752 -0.001013 0.00061 0.00061 -P 17.55873 17.55873 14.63129 -1.5e-5 -1.5e-5 0.000766 -P 17.55873 14.63129 17.55873 -1.5e-5 0.000766 -1.5e-5 -P 14.63129 17.55873 17.55873 0.000766 -1.5e-5 -1.5e-5 -P 17.56068 17.56068 2.92728 -1.7e-5 -1.7e-5 -0.000905 -P 17.56068 2.92728 17.56068 -1.7e-5 -0.000905 -1.7e-5 -P 2.92728 17.56068 17.56068 -0.000905 -1.7e-5 -1.7e-5 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.5246753 stress="-11.19544 -0.09297 -0.09297 -0.09297 -11.19544 -0.09297 -0.09297 -0.09297 -11.19544" pbc="T T T" -In 10.0645 10.0645 10.0645 0.003389 0.003389 0.003389 -In 10.11874 7.45829 7.45829 -0.003353 -0.000432 -0.000432 -In 7.45829 10.11874 7.45829 -0.000432 -0.003353 -0.000432 -In 7.45829 7.45829 10.11874 -0.000432 -0.000432 -0.003353 -In 13.1609 10.24655 7.31336 -0.001772 0.00155 -0.001034 -In 13.1609 7.31336 10.24655 -0.001772 -0.001034 0.00155 -In 10.24655 13.1609 7.31336 0.00155 -0.001772 -0.001034 -In 10.24655 7.31336 13.1609 0.00155 -0.001034 -0.001772 -In 7.31336 13.1609 10.24655 -0.001034 -0.001772 0.00155 -In 7.31336 10.24655 13.1609 -0.001034 0.00155 -0.001772 -In 10.24517 10.24517 4.39388 0.000337 0.000337 0.004867 -In 10.24517 4.39388 10.24517 0.000337 0.004867 0.000337 -In 4.39388 10.24517 10.24517 0.004867 0.000337 0.000337 -In 7.31671 7.31671 4.40019 -0.00328 -0.00328 0.001333 -In 7.31671 4.40019 7.31671 -0.00328 0.001333 -0.00328 -In 4.40019 7.31671 7.31671 0.001333 -0.00328 -0.00328 -In 13.12813 13.12813 10.23685 0.001704 0.001704 0.003427 -In 13.12813 10.23685 13.12813 0.001704 0.003427 0.001704 -In 10.23685 13.12813 13.12813 0.003427 0.001704 0.001704 -In 13.14101 7.3159 4.41699 0.001056 -0.002325 -0.001564 -In 13.14101 4.41699 7.3159 0.001056 -0.001564 -0.002325 -In 7.3159 13.14101 4.41699 -0.002325 0.001056 -0.001564 -In 4.41699 13.14101 7.3159 -0.001564 0.001056 -0.002325 -In 7.3159 4.41699 13.14101 -0.002325 -0.001564 0.001056 -In 4.41699 7.3159 13.14101 -0.001564 -0.002325 0.001056 -In 10.24174 4.42295 4.42295 0.001511 -0.001601 -0.001601 -In 4.42295 10.24174 4.42295 -0.001601 0.001511 -0.001601 -In 4.42295 4.42295 10.24174 -0.001601 -0.001601 0.001511 -In 16.09285 10.23638 10.23638 0.002099 0.00116 0.00116 -In 10.23638 16.09285 10.23638 0.00116 0.002099 0.00116 -In 10.23638 10.23638 16.09285 0.00116 0.00116 0.002099 -In 16.09407 7.32005 7.32005 0.001884 -0.00046 -0.00046 -In 13.16938 13.16938 4.38854 0.002481 0.002481 -0.002655 -In 13.16938 4.38854 13.16938 0.002481 -0.002655 0.002481 -In 7.32005 16.09407 7.32005 -0.00046 0.001884 -0.00046 -In 7.32005 7.32005 16.09407 -0.00046 -0.00046 0.001884 -In 4.38854 13.16938 13.16938 -0.002655 0.002481 0.002481 -In 10.23852 7.32008 1.46324 -0.000112 -0.001296 -0.001547 -In 7.32008 10.23852 1.46324 -0.001296 -0.000112 -0.001547 -In 10.23852 1.46324 7.32008 -0.000112 -0.001547 -0.001296 -In 7.32008 1.46324 10.23852 -0.001296 -0.001547 -0.000112 -In 1.46324 10.23852 7.32008 -0.001547 -0.000112 -0.001296 -In 1.46324 7.32008 10.23852 -0.001547 -0.001296 -0.000112 -In 4.39108 4.39108 4.39108 -0.002227 -0.002227 -0.002227 -In 16.09226 13.16696 7.31782 0.002766 0.002539 -0.000426 -In 13.16696 16.09226 7.31782 0.002539 0.002766 -0.000426 -In 16.09226 7.31782 13.16696 0.002766 -0.000426 0.002539 -In 13.16696 7.31782 16.09226 0.002539 -0.000426 0.002766 -In 7.31782 16.09226 13.16696 -0.000426 0.002766 0.002539 -In 7.31782 13.16696 16.09226 -0.000426 0.002539 0.002766 -In 16.09283 10.24014 4.3915 0.002391 0.000112 -0.002708 -In 16.09283 4.3915 10.24014 0.002391 -0.002708 0.000112 -In 10.24014 16.09283 4.3915 0.000112 0.002391 -0.002708 -In 10.24014 4.3915 16.09283 0.000112 -0.002708 0.002391 -In 4.3915 16.09283 10.24014 -0.002708 0.002391 0.000112 -In 4.3915 10.24014 16.09283 -0.002708 0.000112 0.002391 -In 13.16624 10.23991 1.46402 0.002597 -0.000326 -0.002626 -In 10.23991 13.16624 1.46402 -0.000326 0.002597 -0.002626 -In 13.16624 1.46402 10.23991 0.002597 -0.002626 -0.000326 -In 10.23991 1.46402 13.16624 -0.000326 -0.002626 0.002597 -In 1.46402 13.16624 10.23991 -0.002626 0.002597 -0.000326 -In 1.46402 10.23991 13.16624 -0.002626 -0.000326 0.002597 -In 7.31908 4.39301 1.46703 -0.001645 -0.003605 -0.001049 -In 7.31908 1.46703 4.39301 -0.001645 -0.001049 -0.003605 -In 4.39301 7.31908 1.46703 -0.003605 -0.001645 -0.001049 -In 4.39301 1.46703 7.31908 -0.003605 -0.001049 -0.001645 -In 1.46703 7.31908 4.39301 -0.001049 -0.001645 -0.003605 -In 1.46703 4.39301 7.31908 -0.001049 -0.003605 -0.001645 -In 16.08835 13.16235 13.16235 0.003504 0.003647 0.003647 -In 13.16235 16.08835 13.16235 0.003647 0.003504 0.003647 -In 13.16235 13.16235 16.08835 0.003647 0.003647 0.003504 -In 16.09354 4.39293 4.39293 0.003251 -0.004499 -0.004499 -In 4.39293 16.09354 4.39293 -0.004499 0.003251 -0.004499 -In 4.39293 4.39293 16.09354 -0.004499 -0.004499 0.003251 -In 13.16541 4.39215 1.46535 0.002776 -0.003458 -0.002308 -In 13.16541 1.46535 4.39215 0.002776 -0.002308 -0.003458 -In 4.39215 13.16541 1.46535 -0.003458 0.002776 -0.002308 -In 1.46535 13.16541 4.39215 -0.002308 0.002776 -0.003458 -In 4.39215 1.46535 13.16541 -0.003458 -0.002308 0.002776 -In 1.46535 4.39215 13.16541 -0.002308 -0.003458 0.002776 -In 16.08434 16.08434 10.23671 0.00186 0.00186 0.003416 -In 16.08434 10.23671 16.08434 0.00186 0.003416 0.00186 -In 10.23671 16.08434 16.08434 0.003416 0.00186 0.00186 -In 16.08936 7.31974 1.46962 0.002002 -0.003837 -0.00228 -In 16.08936 1.46962 7.31974 0.002002 -0.00228 -0.003837 -In 7.31974 16.08936 1.46962 -0.003837 0.002002 -0.00228 -In 1.46962 16.08936 7.31974 -0.00228 0.002002 -0.003837 -In 7.31974 1.46962 16.08936 -0.003837 -0.00228 0.002002 -In 1.46962 7.31974 16.08936 -0.00228 -0.003837 0.002002 -In 10.23814 1.4698 1.4698 0.002444 -0.000776 -0.000776 -In 1.4698 10.23814 1.4698 -0.000776 0.002444 -0.000776 -In 1.4698 1.4698 10.23814 -0.000776 -0.000776 0.002444 -In 16.09647 16.09647 4.39117 0.000189 0.000189 -0.001824 -In 16.09647 4.39117 16.09647 0.000189 -0.001824 0.000189 -In 16.09516 13.16536 1.45992 0.00127 0.002112 0.00017 -In 4.39117 16.09647 16.09647 -0.001824 0.000189 0.000189 -In 13.16536 16.09516 1.45992 0.002112 0.00127 0.00017 -In 16.09516 1.45992 13.16536 0.00127 0.00017 0.002112 -In 13.16536 1.45992 16.09516 0.002112 0.00017 0.00127 -In 1.45992 16.09516 13.16536 0.00017 0.00127 0.002112 -In 1.45992 13.16536 16.09516 0.00017 0.002112 0.00127 -In 4.39238 1.46278 1.46278 -0.002285 -0.000592 -0.000592 -In 1.46278 4.39238 1.46278 -0.000592 -0.002285 -0.000592 -In 1.46278 1.46278 4.39238 -0.000592 -0.000592 -0.002285 -In 16.09335 16.09335 16.09335 0.001832 0.001832 0.001832 -In 16.09519 1.46243 1.46243 0.000602 0.000372 0.000372 -In 1.46243 16.09519 1.46243 0.000372 0.000602 0.000372 -In 1.46243 1.46243 16.09519 0.000372 0.000372 0.000602 -P 11.64354 11.64354 8.78101 0.000288 0.000288 0.001044 -P 11.64354 8.78101 11.64354 0.000288 0.001044 0.000288 -P 8.78101 11.64354 11.64354 0.001044 0.000288 0.000288 -P 11.66244 8.77957 5.89536 -0.002917 0.00071 0.001706 -P 11.66244 5.89536 8.77957 -0.002917 0.001706 0.00071 -P 8.77957 11.66244 5.89536 0.00071 -0.002917 0.001706 -P 8.77957 5.89536 11.66244 0.00071 0.001706 -0.002917 -P 5.89536 11.66244 8.77957 0.001706 -0.002917 0.00071 -P 5.89536 8.77957 11.66244 0.001706 0.00071 -0.002917 -P 8.78444 5.90704 5.90704 0.000991 0.001332 0.001332 -P 5.90704 8.78444 5.90704 0.001332 0.000991 0.001332 -P 5.90704 5.90704 8.78444 0.001332 0.001332 0.000991 -P 14.62366 8.77792 8.77792 0.001471 0.000214 0.000214 -P 8.77792 14.62366 8.77792 0.000214 0.001471 0.000214 -P 8.77792 8.77792 14.62366 0.000214 0.000214 0.001471 -P 8.77943 8.77943 2.93177 0.000777 0.000777 -0.002748 -P 8.77943 2.93177 8.77943 0.000777 -0.002748 0.000777 -P 2.93177 8.77943 8.77943 -0.002748 0.000777 0.000777 -P 14.6221 11.69649 11.69649 0.001633 -0.001233 -0.001233 -P 11.69649 14.6221 11.69649 -0.001233 0.001633 -0.001233 -P 11.69649 11.69649 14.6221 -0.001233 -0.001233 0.001633 -P 14.62952 11.70501 5.85324 0.000778 -0.001149 0.000637 -P 11.70501 14.62952 5.85324 -0.001149 0.000778 0.000637 -P 14.62952 5.85324 11.70501 0.000778 0.000637 -0.001149 -P 11.70501 5.85324 14.62952 -0.001149 0.000637 0.000778 -P 5.85324 14.62952 11.70501 0.000637 0.000778 -0.001149 -P 5.85324 11.70501 14.62952 0.000637 -0.001149 0.000778 -P 14.62724 5.85786 5.85786 -0.001517 0.002498 0.002498 -P 11.7052 11.7052 2.92749 -8.2e-5 -8.2e-5 -0.001982 -P 11.7052 2.92749 11.7052 -8.2e-5 -0.001982 -8.2e-5 -P 5.85786 14.62724 5.85786 0.002498 -0.001517 0.002498 -P 5.85786 5.85786 14.62724 0.002498 0.002498 -0.001517 -P 2.92749 11.7052 11.7052 -0.001982 -8.2e-5 -8.2e-5 -P 11.69983 5.85809 2.93118 -0.001203 0.002949 0.000288 -P 11.69983 2.93118 5.85809 -0.001203 0.000288 0.002949 -P 5.85809 11.69983 2.93118 0.002949 -0.001203 0.000288 -P 2.93118 11.69983 5.85809 0.000288 -0.001203 0.002949 -P 5.85809 2.93118 11.69983 0.002949 0.000288 -0.001203 -P 2.93118 5.85809 11.69983 0.000288 0.002949 -0.001203 -P 5.85635 5.85635 2.93193 -3.0e-5 -3.0e-5 -0.00151 -P 5.85635 2.93193 5.85635 -3.0e-5 -0.00151 -3.0e-5 -P 2.93193 5.85635 5.85635 -0.00151 -3.0e-5 -3.0e-5 -P 14.608 14.608 8.78316 0.004044 0.004044 -0.002464 -P 14.608 8.78316 14.608 0.004044 -0.002464 0.004044 -P 8.78316 14.608 14.608 -0.002464 0.004044 0.004044 -P 14.615 8.77586 2.94258 0.001123 0.002914 -0.001348 -P 14.615 2.94258 8.77586 0.001123 -0.001348 0.002914 -P 8.77586 14.615 2.94258 0.002914 0.001123 -0.001348 -P 8.77586 2.94258 14.615 0.002914 -0.001348 0.001123 -P 2.94258 14.615 8.77586 -0.001348 0.001123 0.002914 -P 2.94258 8.77586 14.615 -0.001348 0.002914 0.001123 -P 8.78442 2.9461 2.9461 -0.004277 -0.003463 -0.003463 -P 2.9461 8.78442 2.9461 -0.003463 -0.004277 -0.003463 -P 2.9461 2.9461 8.78442 -0.003463 -0.003463 -0.004277 -P 17.5587 11.70382 8.7787 -4.9e-5 -0.000186 0.00155 -P 17.5587 8.7787 11.70382 -4.9e-5 0.00155 -0.000186 -P 11.70382 17.5587 8.7787 -0.000186 -4.9e-5 0.00155 -P 8.7787 17.5587 11.70382 0.00155 -4.9e-5 -0.000186 -P 11.70382 8.7787 17.5587 -0.000186 0.00155 -4.9e-5 -P 8.7787 11.70382 17.5587 0.00155 -0.000186 -4.9e-5 -P 17.55959 8.77916 5.85404 -0.000789 0.000409 0.001471 -P 17.55959 5.85404 8.77916 -0.000789 0.001471 0.000409 -P 8.77916 17.55959 5.85404 0.000409 -0.000789 0.001471 -P 5.85404 17.55959 8.77916 0.001471 -0.000789 0.000409 -P 8.77916 5.85404 17.55959 0.000409 0.001471 -0.000789 -P 5.85404 8.77916 17.55959 0.001471 0.000409 -0.000789 -P 14.62862 14.62862 14.62862 -0.001649 -0.001649 -0.001649 -P 14.63283 14.63283 2.92409 -0.001549 -0.001549 0.001465 -P 14.63283 2.92409 14.63283 -0.001549 0.001465 -0.001549 -P 2.92409 14.63283 14.63283 0.001465 -0.001549 -0.001549 -P 14.63123 2.92756 2.92756 -0.00084 0.000909 0.000909 -P 2.92756 14.63123 2.92756 0.000909 -0.00084 0.000909 -P 2.92756 2.92756 14.63123 0.000909 0.000909 -0.00084 -P 2.92708 2.92708 2.92708 0.000401 0.000401 0.000401 -P 17.55656 14.62837 11.70178 -0.001297 -0.000462 -0.000733 -P 17.55656 11.70178 14.62837 -0.001297 -0.000733 -0.000462 -P 14.62837 17.55656 11.70178 -0.000462 -0.001297 -0.000733 -P 14.62837 11.70178 17.55656 -0.000462 -0.000733 -0.001297 -P 11.70178 17.55656 14.62837 -0.000733 -0.001297 -0.000462 -P 11.70178 14.62837 17.55656 -0.000733 -0.000462 -0.001297 -P 17.56041 14.63016 5.85568 0.000702 0.000952 0.001653 -P 14.63016 17.56041 5.85568 0.000952 0.000702 0.001653 -P 17.56041 5.85568 14.63016 0.000702 0.001653 0.000952 -P 14.63016 5.85568 17.56041 0.000952 0.001653 0.000702 -P 17.55979 11.70253 2.92756 0.000319 -0.001036 -0.000666 -P 5.85568 17.56041 14.63016 0.001653 0.000702 0.000952 -P 5.85568 14.63016 17.56041 0.001653 0.000952 0.000702 -P 11.70253 17.55979 2.92756 -0.001036 0.000319 -0.000666 -P 17.55979 2.92756 11.70253 0.000319 -0.000666 -0.001036 -P 11.70253 2.92756 17.55979 -0.001036 -0.000666 0.000319 -P 17.56054 5.85664 2.9293 -0.001508 0.00157 -0.000896 -P 2.92756 17.55979 11.70253 -0.000666 0.000319 -0.001036 -P 17.56054 2.9293 5.85664 -0.001508 -0.000896 0.00157 -P 2.92756 11.70253 17.55979 -0.000666 -0.001036 0.000319 -P 5.85664 17.56054 2.9293 0.00157 -0.001508 -0.000896 -P 2.9293 17.56054 5.85664 -0.000896 -0.001508 0.00157 -P 5.85664 2.9293 17.56054 0.00157 -0.000896 -0.001508 -P 2.9293 5.85664 17.56054 -0.000896 0.00157 -0.001508 -P 17.55821 17.55821 8.7801 0.000238 0.000238 -0.001141 -P 17.55821 8.7801 17.55821 0.000238 -0.001141 0.000238 -P 8.7801 17.55821 17.55821 -0.001141 0.000238 0.000238 -P 17.55899 17.55899 14.63152 -0.000934 -0.000934 -0.003042 -P 17.55899 14.63152 17.55899 -0.000934 -0.003042 -0.000934 -P 14.63152 17.55899 17.55899 -0.003042 -0.000934 -0.000934 -P 17.56043 17.56043 2.92678 -0.000579 -0.000579 0.002036 -P 17.56043 2.92678 17.56043 -0.000579 0.002036 -0.000579 -P 2.92678 17.56043 17.56043 0.002036 -0.000579 -0.000579 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.51972428 stress="-11.42046 -0.10141 -0.10141 -0.10141 -11.42046 -0.10141 -0.10141 -0.10141 -11.42046" pbc="T T T" -In 10.04381 10.04381 10.04381 0.035523 0.035523 0.035523 -In 10.10296 7.47466 7.47466 0.032244 -0.02948 -0.02948 -In 7.47466 10.10296 7.47466 -0.02948 0.032244 -0.02948 -In 7.47466 7.47466 10.10296 -0.02948 -0.02948 0.032244 -In 13.15829 10.24848 7.31204 0.001652 -0.006073 0.002427 -In 13.15829 7.31204 10.24848 0.001652 0.002427 -0.006073 -In 10.24848 13.15829 7.31204 -0.006073 0.001652 0.002427 -In 10.24848 7.31204 13.15829 -0.006073 0.002427 0.001652 -In 7.31204 13.15829 10.24848 0.002427 0.001652 -0.006073 -In 7.31204 10.24848 13.15829 0.002427 -0.006073 0.001652 -In 10.24653 10.24653 4.39617 -0.00312 -0.00312 -0.001315 -In 10.24653 4.39617 10.24653 -0.00312 -0.001315 -0.00312 -In 4.39617 10.24653 10.24653 -0.001315 -0.00312 -0.00312 -In 7.31671 7.31671 4.40346 0.001686 0.001686 -0.003557 -In 7.31671 4.40346 7.31671 0.001686 -0.003557 0.001686 -In 4.40346 7.31671 7.31671 -0.003557 0.001686 0.001686 -In 13.12336 13.12336 10.23664 0.003534 0.003534 -0.00273 -In 13.12336 10.23664 13.12336 0.003534 -0.00273 0.003534 -In 10.23664 13.12336 13.12336 -0.00273 0.003534 0.003534 -In 13.13822 7.31515 4.42023 0.000603 0.00536 -0.000875 -In 13.13822 4.42023 7.31515 0.000603 -0.000875 0.00536 -In 7.31515 13.13822 4.42023 0.00536 0.000603 -0.000875 -In 4.42023 13.13822 7.31515 -0.000875 0.000603 0.00536 -In 7.31515 4.42023 13.13822 0.00536 -0.000875 0.000603 -In 4.42023 7.31515 13.13822 -0.000875 0.00536 0.000603 -In 10.24344 4.42568 4.42568 -0.005663 -0.001129 -0.001129 -In 4.42568 10.24344 4.42568 -0.001129 -0.005663 -0.001129 -In 4.42568 4.42568 10.24344 -0.001129 -0.001129 -0.005663 -In 16.09153 10.23513 10.23513 0.002165 0.000167 0.000167 -In 10.23513 16.09153 10.23513 0.000167 0.002165 0.000167 -In 10.23513 10.23513 16.09153 0.000167 0.000167 0.002165 -In 16.0934 7.32152 7.32152 0.000396 -0.001199 -0.001199 -In 13.17021 13.17021 4.38782 -0.000348 -0.000348 -0.000362 -In 13.17021 4.38782 13.17021 -0.000348 -0.000362 -0.000348 -In 7.32152 16.0934 7.32152 -0.001199 0.000396 -0.001199 -In 7.32152 7.32152 16.0934 -0.001199 -0.001199 0.000396 -In 4.38782 13.17021 13.17021 -0.000362 -0.000348 -0.000348 -In 10.23797 7.3212 1.46355 9.7e-5 -0.000361 -0.000255 -In 7.3212 10.23797 1.46355 -0.000361 9.7e-5 -0.000255 -In 10.23797 1.46355 7.3212 9.7e-5 -0.000255 -0.000361 -In 7.3212 1.46355 10.23797 -0.000361 -0.000255 9.7e-5 -In 1.46355 10.23797 7.3212 -0.000255 9.7e-5 -0.000361 -In 1.46355 7.3212 10.23797 -0.000255 -0.000361 9.7e-5 -In 4.39161 4.39161 4.39161 -0.001377 -0.001377 -0.001377 -In 16.09267 13.16747 7.31813 0.000542 -0.000552 -0.000308 -In 13.16747 16.09267 7.31813 -0.000552 0.000542 -0.000308 -In 16.09267 7.31813 13.16747 0.000542 -0.000308 -0.000552 -In 13.16747 7.31813 16.09267 -0.000552 -0.000308 0.000542 -In 7.31813 16.09267 13.16747 -0.000308 0.000542 -0.000552 -In 7.31813 13.16747 16.09267 -0.000308 -0.000552 0.000542 -In 16.09309 10.23993 4.39143 -0.00041 -0.000595 -0.000785 -In 16.09309 4.39143 10.23993 -0.00041 -0.000785 -0.000595 -In 10.23993 16.09309 4.39143 -0.000595 -0.00041 -0.000785 -In 10.23993 4.39143 16.09309 -0.000595 -0.000785 -0.00041 -In 4.39143 16.09309 10.23993 -0.000785 -0.00041 -0.000595 -In 4.39143 10.23993 16.09309 -0.000785 -0.000595 -0.00041 -In 13.16639 10.23972 1.46349 0.000727 -0.000458 0.000989 -In 10.23972 13.16639 1.46349 -0.000458 0.000727 0.000989 -In 13.16639 1.46349 10.23972 0.000727 0.000989 -0.000458 -In 10.23972 1.46349 13.16639 -0.000458 0.000989 0.000727 -In 1.46349 13.16639 10.23972 0.000989 0.000727 -0.000458 -In 1.46349 10.23972 13.16639 0.000989 -0.000458 0.000727 -In 7.31964 4.39363 1.46775 -0.000402 -0.001255 -0.001089 -In 7.31964 1.46775 4.39363 -0.000402 -0.001089 -0.001255 -In 4.39363 7.31964 1.46775 -0.001255 -0.000402 -0.001089 -In 4.39363 1.46775 7.31964 -0.001255 -0.001089 -0.000402 -In 1.46775 7.31964 4.39363 -0.001089 -0.000402 -0.001255 -In 1.46775 4.39363 7.31964 -0.001089 -0.001255 -0.000402 -In 16.08702 13.16165 13.16165 0.002464 0.001798 0.001798 -In 13.16165 16.08702 13.16165 0.001798 0.002464 0.001798 -In 13.16165 13.16165 16.08702 0.001798 0.001798 0.002464 -In 16.09445 4.39272 4.39272 -0.000658 -0.000106 -0.000106 -In 4.39272 16.09445 4.39272 -0.000106 -0.000658 -0.000106 -In 4.39272 4.39272 16.09445 -0.000106 -0.000106 -0.000658 -In 13.16589 4.39167 1.46493 0.000306 0.000219 0.00014 -In 13.16589 1.46493 4.39167 0.000306 0.00014 0.000219 -In 4.39167 13.16589 1.46493 0.000219 0.000306 0.00014 -In 1.46493 13.16589 4.39167 0.00014 0.000306 0.000219 -In 4.39167 1.46493 13.16589 0.000219 0.00014 0.000306 -In 1.46493 4.39167 13.16589 0.00014 0.000219 0.000306 -In 16.08248 16.08248 10.23679 0.002493 0.002493 -0.000215 -In 16.08248 10.23679 16.08248 0.002493 -0.000215 0.002493 -In 10.23679 16.08248 16.08248 -0.000215 0.002493 0.002493 -In 16.08932 7.32003 1.47039 -0.000716 0.000532 3.0e-5 -In 16.08932 1.47039 7.32003 -0.000716 3.0e-5 0.000532 -In 7.32003 16.08932 1.47039 0.000532 -0.000716 3.0e-5 -In 1.47039 16.08932 7.32003 3.0e-5 -0.000716 0.000532 -In 7.32003 1.47039 16.08932 0.000532 3.0e-5 -0.000716 -In 1.47039 7.32003 16.08932 3.0e-5 0.000532 -0.000716 -In 10.23833 1.47012 1.47012 -0.001014 -6.4e-5 -6.4e-5 -In 1.47012 10.23833 1.47012 -6.4e-5 -0.001014 -6.4e-5 -In 1.47012 1.47012 10.23833 -6.4e-5 -6.4e-5 -0.001014 -In 16.09656 16.09656 4.39099 0.00029 0.00029 -0.000117 -In 16.09656 4.39099 16.09656 0.00029 -0.000117 0.00029 -In 16.09487 13.1652 1.45909 0.000498 0.000531 0.000571 -In 4.39099 16.09656 16.09656 -0.000117 0.00029 0.00029 -In 13.1652 16.09487 1.45909 0.000531 0.000498 0.000571 -In 16.09487 1.45909 13.1652 0.000498 0.000571 0.000531 -In 13.1652 1.45909 16.09487 0.000531 0.000571 0.000498 -In 1.45909 16.09487 13.1652 0.000571 0.000498 0.000531 -In 1.45909 13.1652 16.09487 0.000571 0.000531 0.000498 -In 4.39261 1.46315 1.46315 -0.000667 -0.000574 -0.000574 -In 1.46315 4.39261 1.46315 -0.000574 -0.000667 -0.000574 -In 1.46315 1.46315 4.39261 -0.000574 -0.000574 -0.000667 -In 16.09305 16.09305 16.09305 0.000408 0.000408 0.000408 -In 16.09548 1.46229 1.46229 -8.6e-5 9.2e-5 9.2e-5 -In 1.46229 16.09548 1.46229 9.2e-5 -8.6e-5 9.2e-5 -In 1.46229 1.46229 16.09548 9.2e-5 9.2e-5 -8.6e-5 -P 11.63595 11.63595 8.7832 0.005983 0.005983 -0.003616 -P 11.63595 8.7832 11.63595 0.005983 -0.003616 0.005983 -P 8.7832 11.63595 11.63595 -0.003616 0.005983 0.005983 -P 11.65708 8.77795 5.90057 0.004739 0.001065 -0.003762 -P 11.65708 5.90057 8.77795 0.004739 -0.003762 0.001065 -P 8.77795 11.65708 5.90057 0.001065 0.004739 -0.003762 -P 8.77795 5.90057 11.65708 0.001065 -0.003762 0.004739 -P 5.90057 11.65708 8.77795 -0.003762 0.004739 0.001065 -P 5.90057 8.77795 11.65708 -0.003762 0.001065 0.004739 -P 8.78742 5.91263 5.91263 -0.003555 -0.004007 -0.004007 -P 5.91263 8.78742 5.91263 -0.004007 -0.003555 -0.004007 -P 5.91263 5.91263 8.78742 -0.004007 -0.004007 -0.003555 -P 14.62058 8.77786 8.77786 0.001627 0.00041 0.00041 -P 8.77786 14.62058 8.77786 0.00041 0.001627 0.00041 -P 8.77786 8.77786 14.62058 0.00041 0.00041 0.001627 -P 8.78 8.78 2.93344 -0.000614 -0.000614 -0.00022 -P 8.78 2.93344 8.78 -0.000614 -0.00022 -0.000614 -P 2.93344 8.78 8.78 -0.00022 -0.000614 -0.000614 -P 14.62111 11.6953 11.6953 0.00193 0.000751 0.000751 -P 11.6953 14.62111 11.6953 0.000751 0.00193 0.000751 -P 11.6953 11.6953 14.62111 0.000751 0.000751 0.00193 -P 14.63007 11.70566 5.85298 -0.003358 -0.002421 0.001856 -P 11.70566 14.63007 5.85298 -0.002421 -0.003358 0.001856 -P 14.63007 5.85298 11.70566 -0.003358 0.001856 -0.002421 -P 11.70566 5.85298 14.63007 -0.002421 0.001856 -0.003358 -P 5.85298 14.63007 11.70566 0.001856 -0.003358 -0.002421 -P 5.85298 11.70566 14.63007 0.001856 -0.002421 -0.003358 -P 14.62797 5.85842 5.85842 -0.001136 -0.000194 -0.000194 -P 11.70577 11.70577 2.927 -0.001918 -0.001918 0.002085 -P 11.70577 2.927 11.70577 -0.001918 0.002085 -0.001918 -P 5.85842 14.62797 5.85842 -0.000194 -0.001136 -0.000194 -P 5.85842 5.85842 14.62797 -0.000194 -0.000194 -0.001136 -P 2.927 11.70577 11.70577 0.002085 -0.001918 -0.001918 -P 11.69998 5.85867 2.9306 -0.0005 0.000265 0.000838 -P 11.69998 2.9306 5.85867 -0.0005 0.000838 0.000265 -P 5.85867 11.69998 2.9306 0.000265 -0.0005 0.000838 -P 2.9306 11.69998 5.85867 0.000838 -0.0005 0.000265 -P 5.85867 2.9306 11.69998 0.000265 0.000838 -0.0005 -P 2.9306 5.85867 11.69998 0.000838 0.000265 -0.0005 -P 5.85715 5.85715 2.93287 -0.000186 -0.000186 0.000491 -P 5.85715 2.93287 5.85715 -0.000186 0.000491 -0.000186 -P 2.93287 5.85715 5.85715 0.000491 -0.000186 -0.000186 -P 14.6054 14.6054 8.78341 0.001779 0.001779 0.001028 -P 14.6054 8.78341 14.6054 0.001779 0.001028 0.001779 -P 8.78341 14.6054 14.6054 0.001028 0.001779 0.001779 -P 14.61334 8.77573 2.94426 0.000821 -0.00113 -0.001593 -P 14.61334 2.94426 8.77573 0.000821 -0.001593 -0.00113 -P 8.77573 14.61334 2.94426 -0.00113 0.000821 -0.001593 -P 8.77573 2.94426 14.61334 -0.00113 -0.001593 0.000821 -P 2.94426 14.61334 8.77573 -0.001593 0.000821 -0.00113 -P 2.94426 8.77573 14.61334 -0.001593 -0.00113 0.000821 -P 8.78504 2.94756 2.94756 0.000566 -0.000632 -0.000632 -P 2.94756 8.78504 2.94756 -0.000632 0.000566 -0.000632 -P 2.94756 2.94756 8.78504 -0.000632 -0.000632 0.000566 -P 17.55823 11.70361 8.77907 0.000679 -0.000823 9.9e-5 -P 17.55823 8.77907 11.70361 0.000679 9.9e-5 -0.000823 -P 11.70361 17.55823 8.77907 -0.000823 0.000679 9.9e-5 -P 8.77907 17.55823 11.70361 9.9e-5 0.000679 -0.000823 -P 11.70361 8.77907 17.55823 -0.000823 9.9e-5 0.000679 -P 8.77907 11.70361 17.55823 9.9e-5 -0.000823 0.000679 -P 17.55959 8.77938 5.85466 -2.1e-5 -0.000235 0.000192 -P 17.55959 5.85466 8.77938 -2.1e-5 0.000192 -0.000235 -P 8.77938 17.55959 5.85466 -0.000235 -2.1e-5 0.000192 -P 5.85466 17.55959 8.77938 0.000192 -2.1e-5 -0.000235 -P 8.77938 5.85466 17.55959 -0.000235 0.000192 -2.1e-5 -P 5.85466 8.77938 17.55959 0.000192 -0.000235 -2.1e-5 -P 14.62798 14.62798 14.62798 0.001015 0.001015 0.001015 -P 14.63316 14.63316 2.92338 0.000109 0.000109 0.000235 -P 14.63316 2.92338 14.63316 0.000109 0.000235 0.000109 -P 2.92338 14.63316 14.63316 0.000235 0.000109 0.000109 -P 14.63162 2.92762 2.92762 4.3e-5 -0.000283 -0.000283 -P 2.92762 14.63162 2.92762 -0.000283 4.3e-5 -0.000283 -P 2.92762 2.92762 14.63162 -0.000283 -0.000283 4.3e-5 -P 2.92763 2.92763 2.92763 -0.000809 -0.000809 -0.000809 -P 17.55549 14.62776 11.70173 0.001914 0.000513 -0.000201 -P 17.55549 11.70173 14.62776 0.001914 -0.000201 0.000513 -P 14.62776 17.55549 11.70173 0.000513 0.001914 -0.000201 -P 14.62776 11.70173 17.55549 0.000513 -0.000201 0.001914 -P 11.70173 17.55549 14.62776 -0.000201 0.001914 0.000513 -P 11.70173 14.62776 17.55549 -0.000201 0.000513 0.001914 -P 17.5607 14.63073 5.85598 -0.000363 -2.5e-5 -0.000208 -P 14.63073 17.5607 5.85598 -2.5e-5 -0.000363 -0.000208 -P 17.5607 5.85598 14.63073 -0.000363 -0.000208 -2.5e-5 -P 14.63073 5.85598 17.5607 -2.5e-5 -0.000208 -0.000363 -P 17.55954 11.70259 2.92718 -0.000226 -2.3e-5 0.000178 -P 5.85598 17.5607 14.63073 -0.000208 -0.000363 -2.5e-5 -P 5.85598 14.63073 17.5607 -0.000208 -2.5e-5 -0.000363 -P 11.70259 17.55954 2.92718 -2.3e-5 -0.000226 0.000178 -P 17.55954 2.92718 11.70259 -0.000226 0.000178 -2.3e-5 -P 11.70259 2.92718 17.55954 -2.3e-5 0.000178 -0.000226 -P 17.56115 5.85738 2.92966 -0.000694 -0.000772 -0.000728 -P 2.92718 17.55954 11.70259 0.000178 -0.000226 -2.3e-5 -P 17.56115 2.92966 5.85738 -0.000694 -0.000728 -0.000772 -P 2.92718 11.70259 17.55954 0.000178 -2.3e-5 -0.000226 -P 5.85738 17.56115 2.92966 -0.000772 -0.000694 -0.000728 -P 2.92966 17.56115 5.85738 -0.000728 -0.000694 -0.000772 -P 5.85738 2.92966 17.56115 -0.000772 -0.000728 -0.000694 -P 2.92966 5.85738 17.56115 -0.000728 -0.000772 -0.000694 -P 17.55755 17.55755 8.78076 0.000826 0.000826 -0.001436 -P 17.55755 8.78076 17.55755 0.000826 -0.001436 0.000826 -P 8.78076 17.55755 17.55755 -0.001436 0.000826 0.000826 -P 17.55873 17.55873 14.63132 0.000137 0.000137 0.000607 -P 17.55873 14.63132 17.55873 0.000137 0.000607 0.000137 -P 14.63132 17.55873 17.55873 0.000607 0.000137 0.000137 -P 17.56068 17.56068 2.92723 -0.000112 -0.000112 -0.000799 -P 17.56068 2.92723 17.56068 -0.000112 -0.000799 -0.000112 -P 2.92723 17.56068 17.56068 -0.000799 -0.000112 -0.000112 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.5214555 stress="-11.37747 -0.10877 -0.10877 -0.10877 -11.37747 -0.10877 -0.10877 -0.10877 -11.37747" pbc="T T T" -In 10.04862 10.04862 10.04862 0.022078 0.022078 0.022078 -In 10.10763 7.47062 7.47062 0.014354 -0.018167 -0.018167 -In 7.47062 10.10763 7.47062 -0.018167 0.014354 -0.018167 -In 7.47062 7.47062 10.10763 -0.018167 -0.018167 0.014354 -In 13.15885 10.24745 7.31219 -0.005266 0.001014 0.005011 -In 13.15885 7.31219 10.24745 -0.005266 0.005011 0.001014 -In 10.24745 13.15885 7.31219 0.001014 -0.005266 0.005011 -In 10.24745 7.31219 13.15885 0.001014 0.005011 -0.005266 -In 7.31219 13.15885 10.24745 0.005011 -0.005266 0.001014 -In 7.31219 10.24745 13.15885 0.005011 0.001014 -0.005266 -In 10.24618 10.24618 4.3955 -0.002784 -0.002784 0.009636 -In 10.24618 4.3955 10.24618 -0.002784 0.009636 -0.002784 -In 4.3955 10.24618 10.24618 0.009636 -0.002784 -0.002784 -In 7.31706 7.31706 4.40265 -0.001779 -0.001779 0.004425 -In 7.31706 4.40265 7.31706 -0.001779 0.004425 -0.001779 -In 4.40265 7.31706 7.31706 0.004425 -0.001779 -0.001779 -In 13.12392 13.12392 10.23584 6.0e-6 6.0e-6 0.007793 -In 13.12392 10.23584 13.12392 6.0e-6 0.007793 6.0e-6 -In 10.23584 13.12392 13.12392 0.007793 6.0e-6 6.0e-6 -In 13.13825 7.31642 4.4202 0.001506 -0.008008 -0.00232 -In 13.13825 4.4202 7.31642 0.001506 -0.00232 -0.008008 -In 7.31642 13.13825 4.4202 -0.008008 0.001506 -0.00232 -In 4.4202 13.13825 7.31642 -0.00232 0.001506 -0.008008 -In 7.31642 4.4202 13.13825 -0.008008 -0.00232 0.001506 -In 4.4202 7.31642 13.13825 -0.00232 -0.008008 0.001506 -In 10.24228 4.42543 4.42543 0.005171 0.001447 0.001447 -In 4.42543 10.24228 4.42543 0.001447 0.005171 0.001447 -In 4.42543 4.42543 10.24228 0.001447 0.001447 0.005171 -In 16.09207 10.23501 10.23501 -0.004043 0.003093 0.003093 -In 10.23501 16.09207 10.23501 0.003093 -0.004043 0.003093 -In 10.23501 10.23501 16.09207 0.003093 0.003093 -0.004043 -In 16.09363 7.32126 7.32126 -0.0033 0.001099 0.001099 -In 13.17022 13.17022 4.38763 -0.001554 -0.001554 0.002714 -In 13.17022 4.38763 13.17022 -0.001554 0.002714 -0.001554 -In 7.32126 16.09363 7.32126 0.001099 -0.0033 0.001099 -In 7.32126 7.32126 16.09363 0.001099 0.001099 -0.0033 -In 4.38763 13.17022 13.17022 0.002714 -0.001554 -0.001554 -In 10.23795 7.32119 1.46348 0.00084 -0.0012 0.00068 -In 7.32119 10.23795 1.46348 -0.0012 0.00084 0.00068 -In 10.23795 1.46348 7.32119 0.00084 0.00068 -0.0012 -In 7.32119 1.46348 10.23795 -0.0012 0.00068 0.00084 -In 1.46348 10.23795 7.32119 0.00068 0.00084 -0.0012 -In 1.46348 7.32119 10.23795 0.00068 -0.0012 0.00084 -In 4.39134 4.39134 4.39134 0.001047 0.001047 0.001047 -In 16.09303 13.16746 7.31801 -0.005698 -0.001759 0.0014 -In 13.16746 16.09303 7.31801 -0.001759 -0.005698 0.0014 -In 16.09303 7.31801 13.16746 -0.005698 0.0014 -0.001759 -In 13.16746 7.31801 16.09303 -0.001759 0.0014 -0.005698 -In 7.31801 16.09303 13.16746 0.0014 -0.005698 -0.001759 -In 7.31801 13.16746 16.09303 0.0014 -0.001759 -0.005698 -In 16.09326 10.23974 4.39115 -0.0052 0.00186 0.003418 -In 16.09326 4.39115 10.23974 -0.0052 0.003418 0.00186 -In 10.23974 16.09326 4.39115 0.00186 -0.0052 0.003418 -In 10.23974 4.39115 16.09326 0.00186 0.003418 -0.0052 -In 4.39115 16.09326 10.23974 0.003418 -0.0052 0.00186 -In 4.39115 10.23974 16.09326 0.003418 0.00186 -0.0052 -In 13.16665 10.23968 1.46358 -0.00332 -0.00069 0.0016 -In 10.23968 13.16665 1.46358 -0.00069 -0.00332 0.0016 -In 13.16665 1.46358 10.23968 -0.00332 0.0016 -0.00069 -In 10.23968 1.46358 13.16665 -0.00069 0.0016 -0.00332 -In 1.46358 13.16665 10.23968 0.0016 -0.00332 -0.00069 -In 1.46358 10.23968 13.16665 0.0016 -0.00069 -0.00332 -In 7.31956 4.3934 1.46744 0.000365 0.000609 0.002789 -In 7.31956 1.46744 4.3934 0.000365 0.002789 0.000609 -In 4.3934 7.31956 1.46744 0.000609 0.000365 0.002789 -In 4.3934 1.46744 7.31956 0.000609 0.002789 0.000365 -In 1.46744 7.31956 4.3934 0.002789 0.000365 0.000609 -In 1.46744 4.3934 7.31956 0.002789 0.000609 0.000365 -In 16.08741 13.16202 13.16202 0.000195 -0.001906 -0.001906 -In 13.16202 16.08741 13.16202 -0.001906 0.000195 -0.001906 -In 13.16202 13.16202 16.08741 -0.001906 -0.001906 0.000195 -In 16.09442 4.39266 4.39266 -0.001576 0.000952 0.000952 -In 4.39266 16.09442 4.39266 0.000952 -0.001576 0.000952 -In 4.39266 4.39266 16.09442 0.000952 0.000952 -0.001576 -In 13.16606 4.39165 1.46493 -0.002568 0.001377 0.000537 -In 13.16606 1.46493 4.39165 -0.002568 0.000537 0.001377 -In 4.39165 13.16606 1.46493 0.001377 -0.002568 0.000537 -In 1.46493 13.16606 4.39165 0.000537 -0.002568 0.001377 -In 4.39165 1.46493 13.16606 0.001377 0.000537 -0.002568 -In 1.46493 4.39165 13.16606 0.000537 0.001377 -0.002568 -In 16.08291 16.08291 10.23668 -0.000586 -0.000586 0.001398 -In 16.08291 10.23668 16.08291 -0.000586 0.001398 -0.000586 -In 10.23668 16.08291 16.08291 0.001398 -0.000586 -0.000586 -In 16.08915 7.32032 1.47049 0.000917 -0.004096 -0.001883 -In 16.08915 1.47049 7.32032 0.000917 -0.001883 -0.004096 -In 7.32032 16.08915 1.47049 -0.004096 0.000917 -0.001883 -In 1.47049 16.08915 7.32032 -0.001883 0.000917 -0.004096 -In 7.32032 1.47049 16.08915 -0.004096 -0.001883 0.000917 -In 1.47049 7.32032 16.08915 -0.001883 -0.004096 0.000917 -In 10.23801 1.47011 1.47011 0.002984 0.0002 0.0002 -In 1.47011 10.23801 1.47011 0.0002 0.002984 0.0002 -In 1.47011 1.47011 10.23801 0.0002 0.0002 0.002984 -In 16.09662 16.09662 4.39092 -0.000514 -0.000514 0.001105 -In 16.09662 4.39092 16.09662 -0.000514 0.001105 -0.000514 -In 16.09496 13.16535 1.45917 -0.0001 -0.001409 0.000332 -In 4.39092 16.09662 16.09662 0.001105 -0.000514 -0.000514 -In 13.16535 16.09496 1.45917 -0.001409 -0.0001 0.000332 -In 16.09496 1.45917 13.16535 -0.0001 0.000332 -0.001409 -In 13.16535 1.45917 16.09496 -0.001409 0.000332 -0.0001 -In 1.45917 16.09496 13.16535 0.000332 -0.0001 -0.001409 -In 1.45917 13.16535 16.09496 0.000332 -0.001409 -0.0001 -In 4.39244 1.46306 1.46306 0.001255 -4.9e-5 -4.9e-5 -In 1.46306 4.39244 1.46306 -4.9e-5 0.001255 -4.9e-5 -In 1.46306 1.46306 4.39244 -4.9e-5 -4.9e-5 0.001255 -In 16.09316 16.09316 16.09316 -0.000886 -0.000886 -0.000886 -In 16.09554 1.46227 1.46227 -0.001263 0.000692 0.000692 -In 1.46227 16.09554 1.46227 0.000692 -0.001263 0.000692 -In 1.46227 1.46227 16.09554 0.000692 0.000692 -0.001263 -P 11.63636 11.63636 8.78331 0.012271 0.012271 -0.014544 -P 11.63636 8.78331 11.63636 0.012271 -0.014544 0.012271 -P 8.78331 11.63636 11.63636 -0.014544 0.012271 0.012271 -P 11.6576 8.77751 5.90063 0.005758 0.012553 -0.014366 -P 11.6576 5.90063 8.77751 0.005758 -0.014366 0.012553 -P 8.77751 11.6576 5.90063 0.012553 0.005758 -0.014366 -P 8.77751 5.90063 11.6576 0.012553 -0.014366 0.005758 -P 5.90063 11.6576 8.77751 -0.014366 0.005758 0.012553 -P 5.90063 8.77751 11.6576 -0.014366 0.012553 0.005758 -P 8.78727 5.91237 5.91237 -0.008789 -0.008349 -0.008349 -P 5.91237 8.78727 5.91237 -0.008349 -0.008789 -0.008349 -P 5.91237 5.91237 8.78727 -0.008349 -0.008349 -0.008789 -P 14.62019 8.77808 8.77808 0.013629 -0.003043 -0.003043 -P 8.77808 14.62019 8.77808 -0.003043 0.013629 -0.003043 -P 8.77808 8.77808 14.62019 -0.003043 -0.003043 0.013629 -P 8.77985 8.77985 2.93384 0.000927 0.000927 -0.00908 -P 8.77985 2.93384 8.77985 0.000927 -0.00908 0.000927 -P 2.93384 8.77985 8.77985 -0.00908 0.000927 0.000927 -P 14.62141 11.6954 11.6954 0.000327 0.0004 0.0004 -P 11.6954 14.62141 11.6954 0.0004 0.000327 0.0004 -P 11.6954 11.6954 14.62141 0.0004 0.0004 0.000327 -P 14.62929 11.70536 5.85343 0.0045 -0.002143 -0.002934 -P 11.70536 14.62929 5.85343 -0.002143 0.0045 -0.002934 -P 14.62929 5.85343 11.70536 0.0045 -0.002934 -0.002143 -P 11.70536 5.85343 14.62929 -0.002143 -0.002934 0.0045 -P 5.85343 14.62929 11.70536 -0.002934 0.0045 -0.002143 -P 5.85343 11.70536 14.62929 -0.002934 -0.002143 0.0045 -P 14.62813 5.85842 5.85842 -0.007211 -0.000745 -0.000745 -P 11.70543 11.70543 2.92753 0.000547 0.000547 -0.003775 -P 11.70543 2.92753 11.70543 0.000547 -0.003775 0.000547 -P 5.85842 14.62813 5.85842 -0.000745 -0.007211 -0.000745 -P 5.85842 5.85842 14.62813 -0.000745 -0.000745 -0.007211 -P 2.92753 11.70543 11.70543 -0.003775 0.000547 0.000547 -P 11.69985 5.85869 2.93045 0.000913 0.000536 0.005991 -P 11.69985 2.93045 5.85869 0.000913 0.005991 0.000536 -P 5.85869 11.69985 2.93045 0.000536 0.000913 0.005991 -P 2.93045 11.69985 5.85869 0.005991 0.000913 0.000536 -P 5.85869 2.93045 11.69985 0.000536 0.005991 0.000913 -P 2.93045 5.85869 11.69985 0.005991 0.000536 0.000913 -P 5.85716 5.85716 2.93314 -0.00086 -0.00086 -0.003896 -P 5.85716 2.93314 5.85716 -0.00086 -0.003896 -0.00086 -P 2.93314 5.85716 5.85716 -0.003896 -0.00086 -0.00086 -P 14.60527 14.60527 8.78397 0.008773 0.008773 -0.007935 -P 14.60527 8.78397 14.60527 0.008773 -0.007935 0.008773 -P 8.78397 14.60527 14.60527 -0.007935 0.008773 0.008773 -P 14.61334 8.7753 2.94408 0.002837 0.004842 -0.001582 -P 14.61334 2.94408 8.7753 0.002837 -0.001582 0.004842 -P 8.7753 14.61334 2.94408 0.004842 0.002837 -0.001582 -P 8.7753 2.94408 14.61334 0.004842 -0.001582 0.002837 -P 2.94408 14.61334 8.7753 -0.001582 0.002837 0.004842 -P 2.94408 8.7753 14.61334 -0.001582 0.004842 0.002837 -P 8.78554 2.94772 2.94772 -0.008235 -0.005474 -0.005474 -P 2.94772 8.78554 2.94772 -0.005474 -0.008235 -0.005474 -P 2.94772 2.94772 8.78554 -0.005474 -0.005474 -0.008235 -P 17.55816 11.70341 8.7791 0.003858 0.001251 -0.000359 -P 17.55816 8.7791 11.70341 0.003858 -0.000359 0.001251 -P 11.70341 17.55816 8.7791 0.001251 0.003858 -0.000359 -P 8.7791 17.55816 11.70341 -0.000359 0.003858 0.001251 -P 11.70341 8.7791 17.55816 0.001251 -0.000359 0.003858 -P 8.7791 11.70341 17.55816 -0.000359 0.001251 0.003858 -P 17.55956 8.77935 5.85471 0.000618 -0.000386 -0.000333 -P 17.55956 5.85471 8.77935 0.000618 -0.000333 -0.000386 -P 8.77935 17.55956 5.85471 -0.000386 0.000618 -0.000333 -P 5.85471 17.55956 8.77935 -0.000333 0.000618 -0.000386 -P 8.77935 5.85471 17.55956 -0.000386 -0.000333 0.000618 -P 5.85471 8.77935 17.55956 -0.000333 -0.000386 0.000618 -P 14.62797 14.62797 14.62797 0.003531 0.003531 0.003531 -P 14.63314 14.63314 2.92339 0.000659 0.000659 0.00065 -P 14.63314 2.92339 14.63314 0.000659 0.00065 0.000659 -P 2.92339 14.63314 14.63314 0.00065 0.000659 0.000659 -P 14.63154 2.92763 2.92763 0.001791 -0.001252 -0.001252 -P 2.92763 14.63154 2.92763 -0.001252 0.001791 -0.001252 -P 2.92763 2.92763 14.63154 -0.001252 -0.001252 0.001791 -P 2.9276 2.9276 2.9276 -0.00208 -0.00208 -0.00208 -P 17.55576 14.62766 11.70162 0.001017 0.003901 0.001569 -P 17.55576 11.70162 14.62766 0.001017 0.001569 0.003901 -P 14.62766 17.55576 11.70162 0.003901 0.001017 0.001569 -P 14.62766 11.70162 17.55576 0.003901 0.001569 0.001017 -P 11.70162 17.55576 14.62766 0.001569 0.001017 0.003901 -P 11.70162 14.62766 17.55576 0.001569 0.003901 0.001017 -P 17.56057 14.63056 5.85598 0.001394 0.003278 -0.000669 -P 14.63056 17.56057 5.85598 0.003278 0.001394 -0.000669 -P 17.56057 5.85598 14.63056 0.001394 -0.000669 0.003278 -P 14.63056 5.85598 17.56057 0.003278 -0.000669 0.001394 -P 17.55939 11.70255 2.92732 0.002265 0.000736 -0.002163 -P 5.85598 17.56057 14.63056 -0.000669 0.001394 0.003278 -P 5.85598 14.63056 17.56057 -0.000669 0.003278 0.001394 -P 11.70255 17.55939 2.92732 0.000736 0.002265 -0.002163 -P 17.55939 2.92732 11.70255 0.002265 -0.002163 0.000736 -P 11.70255 2.92732 17.55939 0.000736 -0.002163 0.002265 -P 17.56112 5.8573 2.92973 -0.001846 -0.000821 -0.003823 -P 2.92732 17.55939 11.70255 -0.002163 0.002265 0.000736 -P 17.56112 2.92973 5.8573 -0.001846 -0.003823 -0.000821 -P 2.92732 11.70255 17.55939 -0.002163 0.000736 0.002265 -P 5.8573 17.56112 2.92973 -0.000821 -0.001846 -0.003823 -P 2.92973 17.56112 5.8573 -0.003823 -0.001846 -0.000821 -P 5.8573 2.92973 17.56112 -0.000821 -0.003823 -0.001846 -P 2.92973 5.8573 17.56112 -0.003823 -0.000821 -0.001846 -P 17.55763 17.55763 8.78064 0.001346 0.001346 -0.002449 -P 17.55763 8.78064 17.55763 0.001346 -0.002449 0.001346 -P 8.78064 17.55763 17.55763 -0.002449 0.001346 0.001346 -P 17.55873 17.55873 14.63141 0.000505 0.000505 0.000192 -P 17.55873 14.63141 17.55873 0.000505 0.000192 0.000505 -P 14.63141 17.55873 17.55873 0.000192 0.000505 0.000505 -P 17.56068 17.56068 2.92713 -0.000338 -0.000338 -0.000504 -P 17.56068 2.92713 17.56068 -0.000338 -0.000504 -0.000338 -P 2.92713 17.56068 17.56068 -0.000504 -0.000338 -0.000338 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52181475 stress="-11.34896 -0.1122 -0.1122 -0.1122 -11.34896 -0.1122 -0.1122 -0.1122 -11.34896" pbc="T T T" -In 10.0509 10.0509 10.0509 0.015461 0.015461 0.015461 -In 10.10984 7.46871 7.46871 0.005735 -0.012807 -0.012807 -In 7.46871 10.10984 7.46871 -0.012807 0.005735 -0.012807 -In 7.46871 7.46871 10.10984 -0.012807 -0.012807 0.005735 -In 13.15911 10.24696 7.31226 -0.008777 0.004663 0.006224 -In 13.15911 7.31226 10.24696 -0.008777 0.006224 0.004663 -In 10.24696 13.15911 7.31226 0.004663 -0.008777 0.006224 -In 10.24696 7.31226 13.15911 0.004663 0.006224 -0.008777 -In 7.31226 13.15911 10.24696 0.006224 -0.008777 0.004663 -In 7.31226 10.24696 13.15911 0.006224 0.004663 -0.008777 -In 10.24602 10.24602 4.39519 -0.002438 -0.002438 0.015311 -In 10.24602 4.39519 10.24602 -0.002438 0.015311 -0.002438 -In 4.39519 10.24602 10.24602 0.015311 -0.002438 -0.002438 -In 7.31722 7.31722 4.40226 -0.003497 -0.003497 0.008411 -In 7.31722 4.40226 7.31722 -0.003497 0.008411 -0.003497 -In 4.40226 7.31722 7.31722 0.008411 -0.003497 -0.003497 -In 13.12419 13.12419 10.23546 -0.001898 -0.001898 0.013112 -In 13.12419 10.23546 13.12419 -0.001898 0.013112 -0.001898 -In 10.23546 13.12419 13.12419 0.013112 -0.001898 -0.001898 -In 13.13826 7.31702 4.42018 0.001945 -0.014307 -0.003023 -In 13.13826 4.42018 7.31702 0.001945 -0.003023 -0.014307 -In 7.31702 13.13826 4.42018 -0.014307 0.001945 -0.003023 -In 4.42018 13.13826 7.31702 -0.003023 0.001945 -0.014307 -In 7.31702 4.42018 13.13826 -0.014307 -0.003023 0.001945 -In 4.42018 7.31702 13.13826 -0.003023 -0.014307 0.001945 -In 10.24173 4.42531 4.42531 0.010501 0.002704 0.002704 -In 4.42531 10.24173 4.42531 0.002704 0.010501 0.002704 -In 4.42531 4.42531 10.24173 0.002704 0.002704 0.010501 -In 16.09233 10.23495 10.23495 -0.006948 0.004495 0.004495 -In 10.23495 16.09233 10.23495 0.004495 -0.006948 0.004495 -In 10.23495 10.23495 16.09233 0.004495 0.004495 -0.006948 -In 16.09374 7.32114 7.32114 -0.005136 0.002286 0.002286 -In 13.17022 13.17022 4.38755 -0.002128 -0.002128 0.004211 -In 13.17022 4.38755 13.17022 -0.002128 0.004211 -0.002128 -In 7.32114 16.09374 7.32114 0.002286 -0.005136 0.002286 -In 7.32114 7.32114 16.09374 0.002286 0.002286 -0.005136 -In 4.38755 13.17022 13.17022 0.004211 -0.002128 -0.002128 -In 10.23793 7.32119 1.46344 0.00115 -0.001525 0.001241 -In 7.32119 10.23793 1.46344 -0.001525 0.00115 0.001241 -In 10.23793 1.46344 7.32119 0.00115 0.001241 -0.001525 -In 7.32119 1.46344 10.23793 -0.001525 0.001241 0.00115 -In 1.46344 10.23793 7.32119 0.001241 0.00115 -0.001525 -In 1.46344 7.32119 10.23793 0.001241 -0.001525 0.00115 -In 4.39121 4.39121 4.39121 0.002164 0.002164 0.002164 -In 16.09319 13.16745 7.31796 -0.008703 -0.002332 0.002241 -In 13.16745 16.09319 7.31796 -0.002332 -0.008703 0.002241 -In 16.09319 7.31796 13.16745 -0.008703 0.002241 -0.002332 -In 13.16745 7.31796 16.09319 -0.002332 0.002241 -0.008703 -In 7.31796 16.09319 13.16745 0.002241 -0.008703 -0.002332 -In 7.31796 13.16745 16.09319 0.002241 -0.002332 -0.008703 -In 16.09335 10.23965 4.39101 -0.007405 0.002968 0.005318 -In 16.09335 4.39101 10.23965 -0.007405 0.005318 0.002968 -In 10.23965 16.09335 4.39101 0.002968 -0.007405 0.005318 -In 10.23965 4.39101 16.09335 0.002968 0.005318 -0.007405 -In 4.39101 16.09335 10.23965 0.005318 -0.007405 0.002968 -In 4.39101 10.23965 16.09335 0.005318 0.002968 -0.007405 -In 13.16678 10.23966 1.46362 -0.005392 -0.000779 0.0019 -In 10.23966 13.16678 1.46362 -0.000779 -0.005392 0.0019 -In 13.16678 1.46362 10.23966 -0.005392 0.0019 -0.000779 -In 10.23966 1.46362 13.16678 -0.000779 0.0019 -0.005392 -In 1.46362 13.16678 10.23966 0.0019 -0.005392 -0.000779 -In 1.46362 10.23966 13.16678 0.0019 -0.000779 -0.005392 -In 7.31952 4.39329 1.4673 0.000724 0.001462 0.004607 -In 7.31952 1.4673 4.39329 0.000724 0.004607 0.001462 -In 4.39329 7.31952 1.4673 0.001462 0.000724 0.004607 -In 4.39329 1.4673 7.31952 0.001462 0.004607 0.000724 -In 1.4673 7.31952 4.39329 0.004607 0.000724 0.001462 -In 1.4673 4.39329 7.31952 0.004607 0.001462 0.000724 -In 16.08759 13.1622 13.1622 -0.000959 -0.003747 -0.003747 -In 13.1622 16.08759 13.1622 -0.003747 -0.000959 -0.003747 -In 13.1622 13.1622 16.08759 -0.003747 -0.003747 -0.000959 -In 16.0944 4.39263 4.39263 -0.001977 0.001554 0.001554 -In 4.39263 16.0944 4.39263 0.001554 -0.001977 0.001554 -In 4.39263 4.39263 16.0944 0.001554 0.001554 -0.001977 -In 13.16614 4.39163 1.46493 -0.004115 0.001971 0.000737 -In 13.16614 1.46493 4.39163 -0.004115 0.000737 0.001971 -In 4.39163 13.16614 1.46493 0.001971 -0.004115 0.000737 -In 1.46493 13.16614 4.39163 0.000737 -0.004115 0.001971 -In 4.39163 1.46493 13.16614 0.001971 0.000737 -0.004115 -In 1.46493 4.39163 13.16614 0.000737 0.001971 -0.004115 -In 16.08312 16.08312 10.23663 -0.001991 -0.001991 0.002108 -In 16.08312 10.23663 16.08312 -0.001991 0.002108 -0.001991 -In 10.23663 16.08312 16.08312 0.002108 -0.001991 -0.001991 -In 16.08908 7.32045 1.47054 0.001732 -0.006364 -0.002821 -In 16.08908 1.47054 7.32045 0.001732 -0.002821 -0.006364 -In 7.32045 16.08908 1.47054 -0.006364 0.001732 -0.002821 -In 1.47054 16.08908 7.32045 -0.002821 0.001732 -0.006364 -In 7.32045 1.47054 16.08908 -0.006364 -0.002821 0.001732 -In 1.47054 7.32045 16.08908 -0.002821 -0.006364 0.001732 -In 10.23786 1.4701 1.4701 0.004962 0.000325 0.000325 -In 1.4701 10.23786 1.4701 0.000325 0.004962 0.000325 -In 1.4701 1.4701 10.23786 0.000325 0.000325 0.004962 -In 16.09666 16.09666 4.39089 -0.00091 -0.00091 0.001713 -In 16.09666 4.39089 16.09666 -0.00091 0.001713 -0.00091 -In 16.095 13.16542 1.45921 -0.000418 -0.00239 0.000186 -In 4.39089 16.09666 16.09666 0.001713 -0.00091 -0.00091 -In 13.16542 16.095 1.45921 -0.00239 -0.000418 0.000186 -In 16.095 1.45921 13.16542 -0.000418 0.000186 -0.00239 -In 13.16542 1.45921 16.095 -0.00239 0.000186 -0.000418 -In 1.45921 16.095 13.16542 0.000186 -0.000418 -0.00239 -In 1.45921 13.16542 16.095 0.000186 -0.00239 -0.000418 -In 4.39237 1.46302 1.46302 0.002145 0.000176 0.000176 -In 1.46302 4.39237 1.46302 0.000176 0.002145 0.000176 -In 1.46302 1.46302 4.39237 0.000176 0.000176 0.002145 -In 16.09321 16.09321 16.09321 -0.001601 -0.001601 -0.001601 -In 16.09556 1.46226 1.46226 -0.001965 0.001034 0.001034 -In 1.46226 16.09556 1.46226 0.001034 -0.001965 0.001034 -In 1.46226 1.46226 16.09556 0.001034 0.001034 -0.001965 -P 11.63655 11.63655 8.78336 0.015295 0.015295 -0.019701 -P 11.63655 8.78336 11.63655 0.015295 -0.019701 0.015295 -P 8.78336 11.63655 11.63655 -0.019701 0.015295 0.015295 -P 11.65784 8.7773 5.90066 0.006326 0.017936 -0.019391 -P 11.65784 5.90066 8.7773 0.006326 -0.019391 0.017936 -P 8.7773 11.65784 5.90066 0.017936 0.006326 -0.019391 -P 8.7773 5.90066 11.65784 0.017936 -0.019391 0.006326 -P 5.90066 11.65784 8.7773 -0.019391 0.006326 0.017936 -P 5.90066 8.7773 11.65784 -0.019391 0.017936 0.006326 -P 8.78719 5.91224 5.91224 -0.011275 -0.010429 -0.010429 -P 5.91224 8.78719 5.91224 -0.010429 -0.011275 -0.010429 -P 5.91224 5.91224 8.78719 -0.010429 -0.010429 -0.011275 -P 14.62001 8.77818 8.77818 0.019281 -0.004646 -0.004646 -P 8.77818 14.62001 8.77818 -0.004646 0.019281 -0.004646 -P 8.77818 8.77818 14.62001 -0.004646 -0.004646 0.019281 -P 8.77978 8.77978 2.93403 0.00165 0.00165 -0.013257 -P 8.77978 2.93403 8.77978 0.00165 -0.013257 0.00165 -P 2.93403 8.77978 8.77978 -0.013257 0.00165 0.00165 -P 14.62155 11.69545 11.69545 -0.000398 0.00024 0.00024 -P 11.69545 14.62155 11.69545 0.00024 -0.000398 0.00024 -P 11.69545 11.69545 14.62155 0.00024 0.00024 -0.000398 -P 14.62892 11.70522 5.85365 0.008123 -0.002035 -0.005145 -P 11.70522 14.62892 5.85365 -0.002035 0.008123 -0.005145 -P 14.62892 5.85365 11.70522 0.008123 -0.005145 -0.002035 -P 11.70522 5.85365 14.62892 -0.002035 -0.005145 0.008123 -P 5.85365 14.62892 11.70522 -0.005145 0.008123 -0.002035 -P 5.85365 11.70522 14.62892 -0.005145 -0.002035 0.008123 -P 14.62821 5.85843 5.85843 -0.010061 -0.000991 -0.000991 -P 11.70526 11.70526 2.92778 0.001699 0.001699 -0.006515 -P 11.70526 2.92778 11.70526 0.001699 -0.006515 0.001699 -P 5.85843 14.62821 5.85843 -0.000991 -0.010061 -0.000991 -P 5.85843 5.85843 14.62821 -0.000991 -0.000991 -0.010061 -P 2.92778 11.70526 11.70526 -0.006515 0.001699 0.001699 -P 11.69979 5.8587 2.93038 0.001556 0.000676 0.008411 -P 11.69979 2.93038 5.8587 0.001556 0.008411 0.000676 -P 5.8587 11.69979 2.93038 0.000676 0.001556 0.008411 -P 2.93038 11.69979 5.8587 0.008411 0.001556 0.000676 -P 5.8587 2.93038 11.69979 0.000676 0.008411 0.001556 -P 2.93038 5.8587 11.69979 0.008411 0.000676 0.001556 -P 5.85716 5.85716 2.93326 -0.001167 -0.001167 -0.005926 -P 5.85716 2.93326 5.85716 -0.001167 -0.005926 -0.001167 -P 2.93326 5.85716 5.85716 -0.005926 -0.001167 -0.001167 -P 14.60521 14.60521 8.78423 0.012069 0.012069 -0.012122 -P 14.60521 8.78423 14.60521 0.012069 -0.012122 0.012069 -P 8.78423 14.60521 14.60521 -0.012122 0.012069 0.012069 -P 14.61333 8.77511 2.94399 0.003785 0.007616 -0.001593 -P 14.61333 2.94399 8.77511 0.003785 -0.001593 0.007616 -P 8.77511 14.61333 2.94399 0.007616 0.003785 -0.001593 -P 8.77511 2.94399 14.61333 0.007616 -0.001593 0.003785 -P 2.94399 14.61333 8.77511 -0.001593 0.003785 0.007616 -P 2.94399 8.77511 14.61333 -0.001593 0.007616 0.003785 -P 8.78577 2.9478 2.9478 -0.012373 -0.00775 -0.00775 -P 2.9478 8.78577 2.9478 -0.00775 -0.012373 -0.00775 -P 2.9478 2.9478 8.78577 -0.00775 -0.00775 -0.012373 -P 17.55813 11.70332 8.77911 0.005354 0.002202 -0.000566 -P 17.55813 8.77911 11.70332 0.005354 -0.000566 0.002202 -P 11.70332 17.55813 8.77911 0.002202 0.005354 -0.000566 -P 8.77911 17.55813 11.70332 -0.000566 0.005354 0.002202 -P 11.70332 8.77911 17.55813 0.002202 -0.000566 0.005354 -P 8.77911 11.70332 17.55813 -0.000566 0.002202 0.005354 -P 17.55954 8.77934 5.85474 0.000914 -0.000459 -0.000556 -P 17.55954 5.85474 8.77934 0.000914 -0.000556 -0.000459 -P 8.77934 17.55954 5.85474 -0.000459 0.000914 -0.000556 -P 5.85474 17.55954 8.77934 -0.000556 0.000914 -0.000459 -P 8.77934 5.85474 17.55954 -0.000459 -0.000556 0.000914 -P 5.85474 8.77934 17.55954 -0.000556 -0.000459 0.000914 -P 14.62797 14.62797 14.62797 0.004722 0.004722 0.004722 -P 14.63313 14.63313 2.92339 0.000915 0.000915 0.000853 -P 14.63313 2.92339 14.63313 0.000915 0.000853 0.000915 -P 2.92339 14.63313 14.63313 0.000853 0.000915 0.000915 -P 14.6315 2.92764 2.92764 0.00262 -0.001708 -0.001708 -P 2.92764 14.6315 2.92764 -0.001708 0.00262 -0.001708 -P 2.92764 2.92764 14.6315 -0.001708 -0.001708 0.00262 -P 2.92758 2.92758 2.92758 -0.002684 -0.002684 -0.002684 -P 17.55589 14.62761 11.70157 0.000615 0.00549 0.002403 -P 17.55589 11.70157 14.62761 0.000615 0.002403 0.00549 -P 14.62761 17.55589 11.70157 0.00549 0.000615 0.002403 -P 14.62761 11.70157 17.55589 0.00549 0.002403 0.000615 -P 11.70157 17.55589 14.62761 0.002403 0.000615 0.00549 -P 11.70157 14.62761 17.55589 0.002403 0.00549 0.000615 -P 17.56051 14.63048 5.85598 0.002215 0.004825 -0.000885 -P 14.63048 17.56051 5.85598 0.004825 0.002215 -0.000885 -P 17.56051 5.85598 14.63048 0.002215 -0.000885 0.004825 -P 14.63048 5.85598 17.56051 0.004825 -0.000885 0.002215 -P 17.55932 11.70253 2.92738 0.003439 0.001093 -0.003258 -P 5.85598 17.56051 14.63048 -0.000885 0.002215 0.004825 -P 5.85598 14.63048 17.56051 -0.000885 0.004825 0.002215 -P 11.70253 17.55932 2.92738 0.001093 0.003439 -0.003258 -P 17.55932 2.92738 11.70253 0.003439 -0.003258 0.001093 -P 11.70253 2.92738 17.55932 0.001093 -0.003258 0.003439 -P 17.56111 5.85726 2.92976 -0.002394 -0.000853 -0.005278 -P 2.92738 17.55932 11.70253 -0.003258 0.003439 0.001093 -P 17.56111 2.92976 5.85726 -0.002394 -0.005278 -0.000853 -P 2.92738 11.70253 17.55932 -0.003258 0.001093 0.003439 -P 5.85726 17.56111 2.92976 -0.000853 -0.002394 -0.005278 -P 2.92976 17.56111 5.85726 -0.005278 -0.002394 -0.000853 -P 5.85726 2.92976 17.56111 -0.000853 -0.005278 -0.002394 -P 2.92976 5.85726 17.56111 -0.005278 -0.000853 -0.002394 -P 17.55766 17.55766 8.78059 0.001596 0.001596 -0.002946 -P 17.55766 8.78059 17.55766 0.001596 -0.002946 0.001596 -P 8.78059 17.55766 17.55766 -0.002946 0.001596 0.001596 -P 17.55873 17.55873 14.63146 0.000678 0.000678 0.0 -P 17.55873 14.63146 17.55873 0.000678 0.0 0.000678 -P 14.63146 17.55873 17.55873 0.0 0.000678 0.000678 -P 17.56068 17.56068 2.92708 -0.000445 -0.000445 -0.000367 -P 17.56068 2.92708 17.56068 -0.000445 -0.000367 -0.000445 -P 2.92708 17.56068 17.56068 -0.000367 -0.000445 -0.000445 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52261577 stress="-11.32354 -0.10922 -0.10922 -0.10922 -11.32354 -0.10922 -0.10922 -0.10922 -11.32354" pbc="T T T" -In 10.05305 10.05305 10.05305 0.011589 0.011589 0.011589 -In 10.1116 7.46691 7.46691 0.002201 -0.009127 -0.009127 -In 7.46691 10.1116 7.46691 -0.009127 0.002201 -0.009127 -In 7.46691 7.46691 10.1116 -0.009127 -0.009127 0.002201 -In 13.15899 10.24678 7.31252 -0.004022 0.00423 0.004148 -In 13.15899 7.31252 10.24678 -0.004022 0.004148 0.00423 -In 10.24678 13.15899 7.31252 0.00423 -0.004022 0.004148 -In 10.24678 7.31252 13.15899 0.00423 0.004148 -0.004022 -In 7.31252 13.15899 10.24678 0.004148 -0.004022 0.00423 -In 7.31252 10.24678 13.15899 0.004148 0.00423 -0.004022 -In 10.24581 10.24581 4.3955 -0.001385 -0.001385 0.008621 -In 10.24581 4.3955 10.24581 -0.001385 0.008621 -0.001385 -In 4.3955 10.24581 10.24581 0.008621 -0.001385 -0.001385 -In 7.31722 7.31722 4.40228 -0.003319 -0.003319 0.004467 -In 7.31722 4.40228 7.31722 -0.003319 0.004467 -0.003319 -In 4.40228 7.31722 7.31722 0.004467 -0.003319 -0.003319 -In 13.12431 13.12431 10.23565 0.000955 0.000955 0.01035 -In 13.12431 10.23565 13.12431 0.000955 0.01035 0.000955 -In 10.23565 13.12431 13.12431 0.01035 0.000955 0.000955 -In 13.13833 7.31694 4.42007 0.003719 -0.01228 -0.004773 -In 13.13833 4.42007 7.31694 0.003719 -0.004773 -0.01228 -In 7.31694 13.13833 4.42007 -0.01228 0.003719 -0.004773 -In 4.42007 13.13833 7.31694 -0.004773 0.003719 -0.01228 -In 7.31694 4.42007 13.13833 -0.01228 -0.004773 0.003719 -In 4.42007 7.31694 13.13833 -0.004773 -0.01228 0.003719 -In 10.24171 4.42533 4.42533 0.008656 0.000183 0.000183 -In 4.42533 10.24171 4.42533 0.000183 0.008656 0.000183 -In 4.42533 4.42533 10.24171 0.000183 0.000183 0.008656 -In 16.09227 10.23507 10.23507 -0.004194 0.004535 0.004535 -In 10.23507 16.09227 10.23507 0.004535 -0.004194 0.004535 -In 10.23507 10.23507 16.09227 0.004535 0.004535 -0.004194 -In 16.09364 7.32114 7.32114 -0.003016 4.3e-5 4.3e-5 -In 13.17015 13.17015 4.38763 -0.001841 -0.001841 0.00346 -In 13.17015 4.38763 13.17015 -0.001841 0.00346 -0.001841 -In 7.32114 16.09364 7.32114 4.3e-5 -0.003016 4.3e-5 -In 7.32114 7.32114 16.09364 4.3e-5 4.3e-5 -0.003016 -In 4.38763 13.17015 13.17015 0.00346 -0.001841 -0.001841 -In 10.23797 7.32113 1.46346 0.001604 -0.002498 0.000956 -In 7.32113 10.23797 1.46346 -0.002498 0.001604 0.000956 -In 10.23797 1.46346 7.32113 0.001604 0.000956 -0.002498 -In 7.32113 1.46346 10.23797 -0.002498 0.000956 0.001604 -In 1.46346 10.23797 7.32113 0.000956 0.001604 -0.002498 -In 1.46346 7.32113 10.23797 0.000956 -0.002498 0.001604 -In 4.3912 4.3912 4.3912 0.001527 0.001527 0.001527 -In 16.09301 13.16737 7.318 -0.006387 -0.002009 0.000969 -In 13.16737 16.09301 7.318 -0.002009 -0.006387 0.000969 -In 16.09301 7.318 13.16737 -0.006387 0.000969 -0.002009 -In 13.16737 7.318 16.09301 -0.002009 0.000969 -0.006387 -In 7.318 16.09301 13.16737 0.000969 -0.006387 -0.002009 -In 7.318 13.16737 16.09301 0.000969 -0.002009 -0.006387 -In 16.09315 10.23969 4.3911 -0.00482 0.002725 0.004009 -In 16.09315 4.3911 10.23969 -0.00482 0.004009 0.002725 -In 10.23969 16.09315 4.3911 0.002725 -0.00482 0.004009 -In 10.23969 4.3911 16.09315 0.002725 0.004009 -0.00482 -In 4.3911 16.09315 10.23969 0.004009 -0.00482 0.002725 -In 4.3911 10.23969 16.09315 0.004009 0.002725 -0.00482 -In 13.16667 10.23962 1.46371 -0.004315 0.000176 0.001274 -In 10.23962 13.16667 1.46371 0.000176 -0.004315 0.001274 -In 13.16667 1.46371 10.23962 -0.004315 0.001274 0.000176 -In 10.23962 1.46371 13.16667 0.000176 0.001274 -0.004315 -In 1.46371 13.16667 10.23962 0.001274 -0.004315 0.000176 -In 1.46371 10.23962 13.16667 0.001274 0.000176 -0.004315 -In 7.31951 4.39327 1.46735 -0.00029 0.000892 0.002929 -In 7.31951 1.46735 4.39327 -0.00029 0.002929 0.000892 -In 4.39327 7.31951 1.46735 0.000892 -0.00029 0.002929 -In 4.39327 1.46735 7.31951 0.000892 0.002929 -0.00029 -In 1.46735 7.31951 4.39327 0.002929 -0.00029 0.000892 -In 1.46735 4.39327 7.31951 0.002929 0.000892 -0.00029 -In 16.08769 13.1622 13.1622 -8.8e-5 -0.002456 -0.002456 -In 13.1622 16.08769 13.1622 -0.002456 -8.8e-5 -0.002456 -In 13.1622 13.1622 16.08769 -0.002456 -0.002456 -8.8e-5 -In 16.09432 4.39266 4.39266 -0.001519 0.001012 0.001012 -In 4.39266 16.09432 4.39266 0.001012 -0.001519 0.001012 -In 4.39266 4.39266 16.09432 0.001012 0.001012 -0.001519 -In 13.16606 4.39169 1.46495 -0.003171 0.001555 0.000819 -In 13.16606 1.46495 4.39169 -0.003171 0.000819 0.001555 -In 4.39169 13.16606 1.46495 0.001555 -0.003171 0.000819 -In 1.46495 13.16606 4.39169 0.000819 -0.003171 0.001555 -In 4.39169 1.46495 13.16606 0.001555 0.000819 -0.003171 -In 1.46495 4.39169 13.16606 0.000819 0.001555 -0.003171 -In 16.08319 16.08319 10.23667 -0.000531 -0.000531 0.001616 -In 16.08319 10.23667 16.08319 -0.000531 0.001616 -0.000531 -In 10.23667 16.08319 16.08319 0.001616 -0.000531 -0.000531 -In 16.08908 7.32033 1.47048 0.001835 -0.005246 -0.002889 -In 16.08908 1.47048 7.32033 0.001835 -0.002889 -0.005246 -In 7.32033 16.08908 1.47048 -0.005246 0.001835 -0.002889 -In 1.47048 16.08908 7.32033 -0.002889 0.001835 -0.005246 -In 7.32033 1.47048 16.08908 -0.005246 -0.002889 0.001835 -In 1.47048 7.32033 16.08908 -0.002889 -0.005246 0.001835 -In 10.23793 1.47011 1.47011 0.003875 -0.000216 -0.000216 -In 1.47011 10.23793 1.47011 -0.000216 0.003875 -0.000216 -In 1.47011 1.47011 10.23793 -0.000216 -0.000216 0.003875 -In 16.09665 16.09665 4.39093 -0.000527 -0.000527 0.000925 -In 16.09665 4.39093 16.09665 -0.000527 0.000925 -0.000527 -In 16.09501 13.16539 1.45924 0.000184 -0.001175 0.000452 -In 4.39093 16.09665 16.09665 0.000925 -0.000527 -0.000527 -In 13.16539 16.09501 1.45924 -0.001175 0.000184 0.000452 -In 16.09501 1.45924 13.16539 0.000184 0.000452 -0.001175 -In 13.16539 1.45924 16.09501 -0.001175 0.000452 0.000184 -In 1.45924 16.09501 13.16539 0.000452 0.000184 -0.001175 -In 1.45924 13.16539 16.09501 0.000452 -0.001175 0.000184 -In 4.39239 1.463 1.463 0.001238 -0.000205 -0.000205 -In 1.463 4.39239 1.463 -0.000205 0.001238 -0.000205 -In 1.463 1.463 4.39239 -0.000205 -0.000205 0.001238 -In 16.0932 16.0932 16.0932 -0.00035 -0.00035 -0.00035 -In 16.09551 1.46229 1.46229 -0.001173 0.000559 0.000559 -In 1.46229 16.09551 1.46229 0.000559 -0.001173 0.000559 -In 1.46229 1.46229 16.09551 0.000559 0.000559 -0.001173 -P 11.63722 11.63722 8.78271 0.014726 0.014726 -0.013356 -P 11.63722 8.78271 11.63722 0.014726 -0.013356 0.014726 -P 8.78271 11.63722 11.63722 -0.013356 0.014726 0.014726 -P 11.65824 8.77778 5.90001 0.007211 0.013619 -0.016302 -P 11.65824 5.90001 8.77778 0.007211 -0.016302 0.013619 -P 8.77778 11.65824 5.90001 0.013619 0.007211 -0.016302 -P 8.77778 5.90001 11.65824 0.013619 -0.016302 0.007211 -P 5.90001 11.65824 8.77778 -0.016302 0.007211 0.013619 -P 5.90001 8.77778 11.65824 -0.016302 0.013619 0.007211 -P 8.78675 5.91178 5.91178 -0.008659 -0.010168 -0.010168 -P 5.91178 8.78675 5.91178 -0.010168 -0.008659 -0.010168 -P 5.91178 5.91178 8.78675 -0.010168 -0.010168 -0.008659 -P 14.62055 8.77809 8.77809 0.013694 -0.003077 -0.003077 -P 8.77809 14.62055 8.77809 -0.003077 0.013694 -0.003077 -P 8.77809 8.77809 14.62055 -0.003077 -0.003077 0.013694 -P 8.77979 8.77979 2.9337 0.00119 0.00119 -0.009326 -P 8.77979 2.9337 8.77979 0.00119 -0.009326 0.00119 -P 2.9337 8.77979 8.77979 -0.009326 0.00119 0.00119 -P 14.62164 11.69549 11.69549 -0.001239 0.000429 0.000429 -P 11.69549 14.62164 11.69549 0.000429 -0.001239 0.000429 -P 11.69549 11.69549 14.62164 0.000429 0.000429 -0.001239 -P 14.62895 11.70505 5.85362 0.005888 -0.001298 -0.003235 -P 11.70505 14.62895 5.85362 -0.001298 0.005888 -0.003235 -P 14.62895 5.85362 11.70505 0.005888 -0.003235 -0.001298 -P 11.70505 5.85362 14.62895 -0.001298 -0.003235 0.005888 -P 5.85362 14.62895 11.70505 -0.003235 0.005888 -0.001298 -P 5.85362 11.70505 14.62895 -0.003235 -0.001298 0.005888 -P 14.62791 5.8584 5.8584 -0.00768 -0.000238 -0.000238 -P 11.70521 11.70521 2.92773 0.000803 0.000803 -0.004112 -P 11.70521 2.92773 11.70521 0.000803 -0.004112 0.000803 -P 5.8584 14.62791 5.8584 -0.000238 -0.00768 -0.000238 -P 5.8584 5.8584 14.62791 -0.000238 -0.000238 -0.00768 -P 2.92773 11.70521 11.70521 -0.004112 0.000803 0.000803 -P 11.6998 5.85873 2.93062 0.000784 0.000403 0.006347 -P 11.6998 2.93062 5.85873 0.000784 0.006347 0.000403 -P 5.85873 11.6998 2.93062 0.000403 0.000784 0.006347 -P 2.93062 11.6998 5.85873 0.006347 0.000784 0.000403 -P 5.85873 2.93062 11.6998 0.000403 0.006347 0.000784 -P 2.93062 5.85873 11.6998 0.006347 0.000403 0.000784 -P 5.85713 5.85713 2.93315 -0.000912 -0.000912 -0.004596 -P 5.85713 2.93315 5.85713 -0.000912 -0.004596 -0.000912 -P 2.93315 5.85713 5.85713 -0.004596 -0.000912 -0.000912 -P 14.60559 14.60559 8.78399 0.008967 0.008967 -0.008368 -P 14.60559 8.78399 14.60559 0.008967 -0.008368 0.008967 -P 8.78399 14.60559 14.60559 -0.008368 0.008967 0.008967 -P 14.61347 8.77523 2.94387 0.003118 0.005542 -0.001145 -P 14.61347 2.94387 8.77523 0.003118 -0.001145 0.005542 -P 8.77523 14.61347 2.94387 0.005542 0.003118 -0.001145 -P 8.77523 2.94387 14.61347 0.005542 -0.001145 0.003118 -P 2.94387 14.61347 8.77523 -0.001145 0.003118 0.005542 -P 2.94387 8.77523 14.61347 -0.001145 0.005542 0.003118 -P 8.7855 2.94758 2.94758 -0.00887 -0.005794 -0.005794 -P 2.94758 8.7855 2.94758 -0.005794 -0.00887 -0.005794 -P 2.94758 2.94758 8.7855 -0.005794 -0.005794 -0.00887 -P 17.55829 11.70333 8.77911 0.003262 0.002076 -0.000625 -P 17.55829 8.77911 11.70333 0.003262 -0.000625 0.002076 -P 11.70333 17.55829 8.77911 0.002076 0.003262 -0.000625 -P 8.77911 17.55829 11.70333 -0.000625 0.003262 0.002076 -P 11.70333 8.77911 17.55829 0.002076 -0.000625 0.003262 -P 8.77911 11.70333 17.55829 -0.000625 0.002076 0.003262 -P 17.55957 8.77932 5.85473 0.000298 -0.00026 -0.000839 -P 17.55957 5.85473 8.77932 0.000298 -0.000839 -0.00026 -P 8.77932 17.55957 5.85473 -0.00026 0.000298 -0.000839 -P 5.85473 17.55957 8.77932 -0.000839 0.000298 -0.00026 -P 8.77932 5.85473 17.55957 -0.00026 -0.000839 0.000298 -P 5.85473 8.77932 17.55957 -0.000839 -0.00026 0.000298 -P 14.62814 14.62814 14.62814 0.002485 0.002485 0.002485 -P 14.63316 14.63316 2.92342 0.000175 0.000175 0.001213 -P 14.63316 2.92342 14.63316 0.000175 0.001213 0.000175 -P 2.92342 14.63316 14.63316 0.001213 0.000175 0.000175 -P 14.63157 2.92758 2.92758 0.00099 -0.000753 -0.000753 -P 2.92758 14.63157 2.92758 -0.000753 0.00099 -0.000753 -P 2.92758 2.92758 14.63157 -0.000753 -0.000753 0.00099 -P 2.92748 2.92748 2.92748 -0.001747 -0.001747 -0.001747 -P 17.556 14.62776 11.70162 0.000144 0.003412 0.001318 -P 17.556 11.70162 14.62776 0.000144 0.001318 0.003412 -P 14.62776 17.556 11.70162 0.003412 0.000144 0.001318 -P 14.62776 11.70162 17.556 0.003412 0.001318 0.000144 -P 11.70162 17.556 14.62776 0.001318 0.000144 0.003412 -P 11.70162 14.62776 17.556 0.001318 0.003412 0.000144 -P 17.56054 14.63059 5.85595 0.001274 0.002221 -0.000381 -P 14.63059 17.56054 5.85595 0.002221 0.001274 -0.000381 -P 17.56054 5.85595 14.63059 0.001274 -0.000381 0.002221 -P 14.63059 5.85595 17.56054 0.002221 -0.000381 0.001274 -P 17.55939 11.70255 2.92731 0.002446 0.00029 -0.00149 -P 5.85595 17.56054 14.63059 -0.000381 0.001274 0.002221 -P 5.85595 14.63059 17.56054 -0.000381 0.002221 0.001274 -P 11.70255 17.55939 2.92731 0.00029 0.002446 -0.00149 -P 17.55939 2.92731 11.70255 0.002446 -0.00149 0.00029 -P 11.70255 2.92731 17.55939 0.00029 -0.00149 0.002446 -P 17.56102 5.8572 2.9296 -0.001723 -0.000462 -0.002912 -P 2.92731 17.55939 11.70255 -0.00149 0.002446 0.00029 -P 17.56102 2.9296 5.8572 -0.001723 -0.002912 -0.000462 -P 2.92731 11.70255 17.55939 -0.00149 0.00029 0.002446 -P 5.8572 17.56102 2.9296 -0.000462 -0.001723 -0.002912 -P 2.9296 17.56102 5.8572 -0.002912 -0.001723 -0.000462 -P 5.8572 2.9296 17.56102 -0.000462 -0.002912 -0.001723 -P 2.9296 5.8572 17.56102 -0.002912 -0.000462 -0.001723 -P 17.55774 17.55774 8.78044 0.001244 0.001244 -0.001709 -P 17.55774 8.78044 17.55774 0.001244 -0.001709 0.001244 -P 8.78044 17.55774 17.55774 -0.001709 0.001244 0.001244 -P 17.55875 17.55875 14.63149 0.000439 0.000439 -0.000456 -P 17.55875 14.63149 17.55875 0.000439 -0.000456 0.000439 -P 14.63149 17.55875 17.55875 -0.000456 0.000439 0.000439 -P 17.56066 17.56066 2.92703 -0.000489 -0.000489 -5.0e-5 -P 17.56066 2.92703 17.56066 -0.000489 -5.0e-5 -0.000489 -P 2.92703 17.56066 17.56066 -5.0e-5 -0.000489 -0.000489 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52374055 stress="-11.24681 -0.10098 -0.10098 -0.10098 -11.24681 -0.10098 -0.10098 -0.10098 -11.24681" pbc="T T T" -In 10.05951 10.05951 10.05951 -0.001787 -0.001787 -0.001787 -In 10.1169 7.4615 7.4615 -0.0096 0.003051 0.003051 -In 7.4615 10.1169 7.4615 0.003051 -0.0096 0.003051 -In 7.4615 7.4615 10.1169 0.003051 0.003051 -0.0096 -In 13.15862 10.24623 7.31332 0.011151 0.003256 -0.003441 -In 13.15862 7.31332 10.24623 0.011151 -0.003441 0.003256 -In 10.24623 13.15862 7.31332 0.003256 0.011151 -0.003441 -In 10.24623 7.31332 13.15862 0.003256 -0.003441 0.011151 -In 7.31332 13.15862 10.24623 -0.003441 0.011151 0.003256 -In 7.31332 10.24623 13.15862 -0.003441 0.003256 0.011151 -In 10.24521 10.24521 4.39643 0.002143 0.002143 -0.014019 -In 10.24521 4.39643 10.24521 0.002143 -0.014019 0.002143 -In 4.39643 10.24521 10.24521 -0.014019 0.002143 0.002143 -In 7.31719 7.31719 4.40235 -0.002454 -0.002454 -0.008392 -In 7.31719 4.40235 7.31719 -0.002454 -0.008392 -0.002454 -In 4.40235 7.31719 7.31719 -0.008392 -0.002454 -0.002454 -In 13.12468 13.12468 10.23622 0.009537 0.009537 0.000718 -In 13.12468 10.23622 13.12468 0.009537 0.000718 0.009537 -In 10.23622 13.12468 13.12468 0.000718 0.009537 0.009537 -In 13.13856 7.31671 4.41972 0.008744 -0.005524 -0.009609 -In 13.13856 4.41972 7.31671 0.008744 -0.009609 -0.005524 -In 7.31671 13.13856 4.41972 -0.005524 0.008744 -0.009609 -In 4.41972 13.13856 7.31671 -0.009609 0.008744 -0.005524 -In 7.31671 4.41972 13.13856 -0.005524 -0.009609 0.008744 -In 4.41972 7.31671 13.13856 -0.009609 -0.005524 0.008744 -In 10.24164 4.42536 4.42536 0.002527 -0.007641 -0.007641 -In 4.42536 10.24164 4.42536 -0.007641 0.002527 -0.007641 -In 4.42536 4.42536 10.24164 -0.007641 -0.007641 0.002527 -In 16.09209 10.23542 10.23542 0.004751 0.00382 0.00382 -In 10.23542 16.09209 10.23542 0.00382 0.004751 0.00382 -In 10.23542 10.23542 16.09209 0.00382 0.00382 0.004751 -In 16.09333 7.32112 7.32112 0.004404 -0.006757 -0.006757 -In 13.16994 13.16994 4.38788 -0.000672 -0.000672 0.000765 -In 13.16994 4.38788 13.16994 -0.000672 0.000765 -0.000672 -In 7.32112 16.09333 7.32112 -0.006757 0.004404 -0.006757 -In 7.32112 7.32112 16.09333 -0.006757 -0.006757 0.004404 -In 4.38788 13.16994 13.16994 0.000765 -0.000672 -0.000672 -In 10.23806 7.32097 1.46352 0.002734 -0.005068 -0.000146 -In 7.32097 10.23806 1.46352 -0.005068 0.002734 -0.000146 -In 10.23806 1.46352 7.32097 0.002734 -0.000146 -0.005068 -In 7.32097 1.46352 10.23806 -0.005068 -0.000146 0.002734 -In 1.46352 10.23806 7.32097 -0.000146 0.002734 -0.005068 -In 1.46352 7.32097 10.23806 -0.000146 -0.005068 0.002734 -In 4.39116 4.39116 4.39116 -0.000446 -0.000446 -0.000446 -In 16.09246 13.16711 7.31811 0.001652 -0.000571 -0.003118 -In 13.16711 16.09246 7.31811 -0.000571 0.001652 -0.003118 -In 16.09246 7.31811 13.16711 0.001652 -0.003118 -0.000571 -In 13.16711 7.31811 16.09246 -0.000571 -0.003118 0.001652 -In 7.31811 16.09246 13.16711 -0.003118 0.001652 -0.000571 -In 7.31811 13.16711 16.09246 -0.003118 -0.000571 0.001652 -In 16.09254 10.23982 4.39137 0.003812 0.001732 -0.000439 -In 16.09254 4.39137 10.23982 0.003812 -0.000439 0.001732 -In 10.23982 16.09254 4.39137 0.001732 0.003812 -0.000439 -In 10.23982 4.39137 16.09254 0.001732 -0.000439 0.003812 -In 4.39137 16.09254 10.23982 -0.000439 0.003812 0.001732 -In 4.39137 10.23982 16.09254 -0.000439 0.001732 0.003812 -In 13.16637 10.23949 1.464 1.6e-5 0.003253 -0.001191 -In 10.23949 13.16637 1.464 0.003253 1.6e-5 -0.001191 -In 13.16637 1.464 10.23949 1.6e-5 -0.001191 0.003253 -In 10.23949 1.464 13.16637 0.003253 -0.001191 1.6e-5 -In 1.464 13.16637 10.23949 -0.001191 1.6e-5 0.003253 -In 1.464 10.23949 13.16637 -0.001191 0.003253 1.6e-5 -In 7.31951 4.39319 1.46753 -0.003364 -0.000764 -0.002623 -In 7.31951 1.46753 4.39319 -0.003364 -0.002623 -0.000764 -In 4.39319 7.31951 1.46753 -0.000764 -0.003364 -0.002623 -In 4.39319 1.46753 7.31951 -0.000764 -0.002623 -0.003364 -In 1.46753 7.31951 4.39319 -0.002623 -0.003364 -0.000764 -In 1.46753 4.39319 7.31951 -0.002623 -0.000764 -0.003364 -In 16.08798 13.16218 13.16218 0.002152 0.001679 0.001679 -In 13.16218 16.08798 13.16218 0.001679 0.002152 0.001679 -In 13.16218 13.16218 16.08798 0.001679 0.001679 0.002152 -In 16.09408 4.39276 4.39276 0.00019 -0.000804 -0.000804 -In 4.39276 16.09408 4.39276 -0.000804 0.00019 -0.000804 -In 4.39276 4.39276 16.09408 -0.000804 -0.000804 0.00019 -In 13.1658 4.39187 1.46503 6.5e-5 -1.0e-6 0.000947 -In 13.1658 1.46503 4.39187 6.5e-5 0.000947 -1.0e-6 -In 4.39187 13.1658 1.46503 -1.0e-6 6.5e-5 0.000947 -In 1.46503 13.1658 4.39187 0.000947 6.5e-5 -1.0e-6 -In 4.39187 1.46503 13.1658 -1.0e-6 0.000947 6.5e-5 -In 1.46503 4.39187 13.1658 0.000947 -1.0e-6 6.5e-5 -In 16.08342 16.08342 10.23679 0.003157 0.003157 -0.000281 -In 16.08342 10.23679 16.08342 0.003157 -0.000281 0.003157 -In 10.23679 16.08342 16.08342 -0.000281 0.003157 0.003157 -In 16.08909 7.31994 1.47028 0.002026 -0.00057 -0.00245 -In 16.08909 1.47028 7.31994 0.002026 -0.00245 -0.00057 -In 7.31994 16.08909 1.47028 -0.00057 0.002026 -0.00245 -In 1.47028 16.08909 7.31994 -0.00245 0.002026 -0.00057 -In 7.31994 1.47028 16.08909 -0.00057 -0.00245 0.002026 -In 1.47028 7.31994 16.08909 -0.00245 -0.00057 0.002026 -In 10.23813 1.47013 1.47013 -0.000218 -0.001958 -0.001958 -In 1.47013 10.23813 1.47013 -0.001958 -0.000218 -0.001958 -In 1.47013 1.47013 10.23813 -0.001958 -0.001958 -0.000218 -In 16.09662 16.09662 4.39104 0.000734 0.000734 -0.001706 -In 16.09662 4.39104 16.09662 0.000734 -0.001706 0.000734 -In 16.09505 13.16529 1.45934 0.001971 0.00267 0.001092 -In 4.39104 16.09662 16.09662 -0.001706 0.000734 0.000734 -In 13.16529 16.09505 1.45934 0.00267 0.001971 0.001092 -In 16.09505 1.45934 13.16529 0.001971 0.001092 0.00267 -In 13.16529 1.45934 16.09505 0.00267 0.001092 0.001971 -In 1.45934 16.09505 13.16529 0.001092 0.001971 0.00267 -In 1.45934 13.16529 16.09505 0.001092 0.00267 0.001971 -In 4.39245 1.46293 1.46293 -0.001782 -0.001282 -0.001282 -In 1.46293 4.39245 1.46293 -0.001282 -0.001782 -0.001282 -In 1.46293 1.46293 4.39245 -0.001282 -0.001282 -0.001782 -In 16.09314 16.09314 16.09314 0.003641 0.003641 0.003641 -In 16.09535 1.46238 1.46238 0.001514 -0.00104 -0.00104 -In 1.46238 16.09535 1.46238 -0.00104 0.001514 -0.00104 -In 1.46238 1.46238 16.09535 -0.00104 -0.00104 0.001514 -P 11.63923 11.63923 8.78075 0.012974 0.012974 0.00561 -P 11.63923 8.78075 11.63923 0.012974 0.00561 0.012974 -P 8.78075 11.63923 11.63923 0.00561 0.012974 0.012974 -P 11.65942 8.77923 5.89803 0.009787 0.000831 -0.007063 -P 11.65942 5.89803 8.77923 0.009787 -0.007063 0.000831 -P 8.77923 11.65942 5.89803 0.000831 0.009787 -0.007063 -P 8.77923 5.89803 11.65942 0.000831 -0.007063 0.009787 -P 5.89803 11.65942 8.77923 -0.007063 0.009787 0.000831 -P 5.89803 8.77923 11.65942 -0.007063 0.000831 0.009787 -P 8.78541 5.91042 5.91042 -0.000863 -0.00934 -0.00934 -P 5.91042 8.78541 5.91042 -0.00934 -0.000863 -0.00934 -P 5.91042 5.91042 8.78541 -0.00934 -0.00934 -0.000863 -P 14.62219 8.77782 8.77782 -0.003003 0.001631 0.001631 -P 8.77782 14.62219 8.77782 0.001631 -0.003003 0.001631 -P 8.77782 8.77782 14.62219 0.001631 0.001631 -0.003003 -P 8.77982 8.77982 2.93271 -0.000166 -0.000166 0.002386 -P 8.77982 2.93271 8.77982 -0.000166 0.002386 -0.000166 -P 2.93271 8.77982 8.77982 0.002386 -0.000166 -0.000166 -P 14.6219 11.69562 11.69562 -0.003847 0.000979 0.000979 -P 11.69562 14.6219 11.69562 0.000979 -0.003847 0.000979 -P 11.69562 11.69562 14.6219 0.000979 0.000979 -0.003847 -P 14.62902 11.70454 5.85353 -0.000675 0.000976 0.00239 -P 11.70454 14.62902 5.85353 0.000976 -0.000675 0.00239 -P 14.62902 5.85353 11.70454 -0.000675 0.00239 0.000976 -P 11.70454 5.85353 14.62902 0.000976 0.00239 -0.000675 -P 5.85353 14.62902 11.70454 0.00239 -0.000675 0.000976 -P 5.85353 11.70454 14.62902 0.00239 0.000976 -0.000675 -P 14.62702 5.8583 5.8583 -0.000631 0.001977 0.001977 -P 11.70504 11.70504 2.92758 -0.001784 -0.001784 0.002968 -P 11.70504 2.92758 11.70504 -0.001784 0.002968 -0.001784 -P 5.8583 14.62702 5.8583 0.001977 -0.000631 0.001977 -P 5.8583 5.8583 14.62702 0.001977 0.001977 -0.000631 -P 2.92758 11.70504 11.70504 0.002968 -0.001784 -0.001784 -P 11.69983 5.85883 2.93135 -0.001484 -0.000455 0.000239 -P 11.69983 2.93135 5.85883 -0.001484 0.000239 -0.000455 -P 5.85883 11.69983 2.93135 -0.000455 -0.001484 0.000239 -P 2.93135 11.69983 5.85883 0.000239 -0.001484 -0.000455 -P 5.85883 2.93135 11.69983 -0.000455 0.000239 -0.001484 -P 2.93135 5.85883 11.69983 0.000239 -0.000455 -0.001484 -P 5.85701 5.85701 2.9328 -0.000174 -0.000174 -0.000655 -P 5.85701 2.9328 5.85701 -0.000174 -0.000655 -0.000174 -P 2.9328 5.85701 5.85701 -0.000655 -0.000174 -0.000174 -P 14.60672 14.60672 8.78327 -0.000187 -0.000187 0.002684 -P 14.60672 8.78327 14.60672 -0.000187 0.002684 -0.000187 -P 8.78327 14.60672 14.60672 0.002684 -0.000187 -0.000187 -P 14.61386 8.77561 2.94352 0.00112 -0.000628 0.000224 -P 14.61386 2.94352 8.77561 0.00112 0.000224 -0.000628 -P 8.77561 14.61386 2.94352 -0.000628 0.00112 0.000224 -P 8.77561 2.94352 14.61386 -0.000628 0.000224 0.00112 -P 2.94352 14.61386 8.77561 0.000224 0.00112 -0.000628 -P 2.94352 8.77561 14.61386 0.000224 -0.000628 0.00112 -P 8.7847 2.94693 2.94693 0.001497 5.0e-6 5.0e-6 -P 2.94693 8.7847 2.94693 5.0e-6 0.001497 5.0e-6 -P 2.94693 2.94693 8.7847 5.0e-6 5.0e-6 0.001497 -P 17.55878 11.70336 8.77908 -0.002977 0.001769 -0.000816 -P 17.55878 8.77908 11.70336 -0.002977 -0.000816 0.001769 -P 11.70336 17.55878 8.77908 0.001769 -0.002977 -0.000816 -P 8.77908 17.55878 11.70336 -0.000816 -0.002977 0.001769 -P 11.70336 8.77908 17.55878 0.001769 -0.000816 -0.002977 -P 8.77908 11.70336 17.55878 -0.000816 0.001769 -0.002977 -P 17.55963 8.77925 5.85472 -0.001552 0.000343 -0.001721 -P 17.55963 5.85472 8.77925 -0.001552 -0.001721 0.000343 -P 8.77925 17.55963 5.85472 0.000343 -0.001552 -0.001721 -P 5.85472 17.55963 8.77925 -0.001721 -0.001552 0.000343 -P 8.77925 5.85472 17.55963 0.000343 -0.001721 -0.001552 -P 5.85472 8.77925 17.55963 -0.001721 0.000343 -0.001552 -P 14.62863 14.62863 14.62863 -0.004196 -0.004196 -0.004196 -P 14.63324 14.63324 2.92352 -0.002029 -0.002029 0.002277 -P 14.63324 2.92352 14.63324 -0.002029 0.002277 -0.002029 -P 2.92352 14.63324 14.63324 0.002277 -0.002029 -0.002029 -P 14.63176 2.92742 2.92742 -0.003881 0.002098 0.002098 -P 2.92742 14.63176 2.92742 0.002098 -0.003881 0.002098 -P 2.92742 2.92742 14.63176 0.002098 0.002098 -0.003881 -P 2.92716 2.92716 2.92716 0.001052 0.001052 0.001052 -P 17.55634 14.62823 11.70176 -0.001339 -0.002792 -0.001926 -P 17.55634 11.70176 14.62823 -0.001339 -0.001926 -0.002792 -P 14.62823 17.55634 11.70176 -0.002792 -0.001339 -0.001926 -P 14.62823 11.70176 17.55634 -0.002792 -0.001926 -0.001339 -P 11.70176 17.55634 14.62823 -0.001926 -0.001339 -0.002792 -P 11.70176 14.62823 17.55634 -0.001926 -0.002792 -0.001339 -P 17.56065 14.63093 5.85586 -0.001525 -0.005534 0.001088 -P 14.63093 17.56065 5.85586 -0.005534 -0.001525 0.001088 -P 17.56065 5.85586 14.63093 -0.001525 0.001088 -0.005534 -P 14.63093 5.85586 17.56065 -0.005534 0.001088 -0.001525 -P 17.55961 11.70262 2.92711 -0.000502 -0.002089 0.003774 -P 5.85586 17.56065 14.63093 0.001088 -0.001525 -0.005534 -P 5.85586 14.63093 17.56065 0.001088 -0.005534 -0.001525 -P 11.70262 17.55961 2.92711 -0.002089 -0.000502 0.003774 -P 17.55961 2.92711 11.70262 -0.000502 0.003774 -0.002089 -P 11.70262 2.92711 17.55961 -0.002089 0.003774 -0.000502 -P 17.56074 5.85702 2.92911 0.00027 0.000691 0.004122 -P 2.92711 17.55961 11.70262 0.003774 -0.000502 -0.002089 -P 17.56074 2.92911 5.85702 0.00027 0.004122 0.000691 -P 2.92711 11.70262 17.55961 0.003774 -0.002089 -0.000502 -P 5.85702 17.56074 2.92911 0.000691 0.00027 0.004122 -P 2.92911 17.56074 5.85702 0.004122 0.00027 0.000691 -P 5.85702 2.92911 17.56074 0.000691 0.004122 0.00027 -P 2.92911 5.85702 17.56074 0.004122 0.000691 0.00027 -P 17.55798 17.55798 8.78001 0.000158 0.000158 0.00204 -P 17.55798 8.78001 17.55798 0.000158 0.00204 0.000158 -P 8.78001 17.55798 17.55798 0.00204 0.000158 0.000158 -P 17.55882 17.55882 14.63158 -0.000282 -0.000282 -0.001844 -P 17.55882 14.63158 17.55882 -0.000282 -0.001844 -0.000282 -P 14.63158 17.55882 17.55882 -0.001844 -0.000282 -0.000282 -P 17.56061 17.56061 2.92688 -0.000626 -0.000626 0.00091 -P 17.56061 2.92688 17.56061 -0.000626 0.00091 -0.000626 -P 2.92688 17.56061 17.56061 0.00091 -0.000626 -0.000626 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52415885 stress="-11.23064 -0.09748 -0.09748 -0.09748 -11.23064 -0.09748 -0.09748 -0.09748 -11.23064" pbc="T T T" -In 10.06084 10.06084 10.06084 -0.000897 -0.000897 -0.000897 -In 10.11753 7.46048 7.46048 -0.007275 0.003522 0.003522 -In 7.46048 10.11753 7.46048 0.003522 -0.007275 0.003522 -In 7.46048 7.46048 10.11753 0.003522 0.003522 -0.007275 -In 13.15917 10.24629 7.31331 0.007611 0.002301 -0.001991 -In 13.15917 7.31331 10.24629 0.007611 -0.001991 0.002301 -In 10.24629 13.15917 7.31331 0.002301 0.007611 -0.001991 -In 10.24629 7.31331 13.15917 0.002301 -0.001991 0.007611 -In 7.31331 13.15917 10.24629 -0.001991 0.007611 0.002301 -In 7.31331 10.24629 13.15917 -0.001991 0.002301 0.007611 -In 10.24519 10.24519 4.39585 0.001403 0.001403 -0.009776 -In 10.24519 4.39585 10.24519 0.001403 -0.009776 0.001403 -In 4.39585 10.24519 10.24519 -0.009776 0.001403 0.001403 -In 7.31705 7.31705 4.4019 -0.001385 -0.001385 -0.00637 -In 7.31705 4.4019 7.31705 -0.001385 -0.00637 -0.001385 -In 4.4019 7.31705 7.31705 -0.00637 -0.001385 -0.001385 -In 13.1253 13.1253 10.23639 0.009539 0.009539 0.000641 -In 13.1253 10.23639 13.1253 0.009539 0.000641 0.009539 -In 10.23639 13.1253 13.1253 0.000641 0.009539 0.009539 -In 13.1391 7.31635 4.4191 0.006476 -0.001998 -0.007026 -In 13.1391 4.4191 7.31635 0.006476 -0.007026 -0.001998 -In 7.31635 13.1391 4.4191 -0.001998 0.006476 -0.007026 -In 4.4191 13.1391 7.31635 -0.007026 0.006476 -0.001998 -In 7.31635 4.4191 13.1391 -0.001998 -0.007026 0.006476 -In 4.4191 7.31635 13.1391 -0.007026 -0.001998 0.006476 -In 10.24177 4.42494 4.42494 0.000491 -0.006793 -0.006793 -In 4.42494 10.24177 4.42494 -0.006793 0.000491 -0.006793 -In 4.42494 4.42494 10.24177 -0.006793 -0.006793 0.000491 -In 16.09232 10.23571 10.23571 0.00272 0.001936 0.001936 -In 10.23571 16.09232 10.23571 0.001936 0.00272 0.001936 -In 10.23571 10.23571 16.09232 0.001936 0.001936 0.00272 -In 16.09351 7.32074 7.32074 0.003015 -0.003408 -0.003408 -In 13.16985 13.16985 4.38798 -0.001145 -0.001145 0.001344 -In 13.16985 4.38798 13.16985 -0.001145 0.001344 -0.001145 -In 7.32074 16.09351 7.32074 -0.003408 0.003015 -0.003408 -In 7.32074 7.32074 16.09351 -0.003408 -0.003408 0.003015 -In 4.38798 13.16985 13.16985 0.001344 -0.001145 -0.001145 -In 10.23824 7.32065 1.46352 0.001167 -0.002368 -0.000842 -In 7.32065 10.23824 1.46352 -0.002368 0.001167 -0.000842 -In 10.23824 1.46352 7.32065 0.001167 -0.000842 -0.002368 -In 7.32065 1.46352 10.23824 -0.002368 -0.000842 0.001167 -In 1.46352 10.23824 7.32065 -0.000842 0.001167 -0.002368 -In 1.46352 7.32065 10.23824 -0.000842 -0.002368 0.001167 -In 4.39112 4.39112 4.39112 -0.000243 -0.000243 -0.000243 -In 16.09243 13.16702 7.31796 0.000751 6.6e-5 -0.001299 -In 13.16702 16.09243 7.31796 6.6e-5 0.000751 -0.001299 -In 16.09243 7.31796 13.16702 0.000751 -0.001299 6.6e-5 -In 13.16702 7.31796 16.09243 6.6e-5 -0.001299 0.000751 -In 7.31796 16.09243 13.16702 -0.001299 0.000751 6.6e-5 -In 7.31796 13.16702 16.09243 -0.001299 6.6e-5 0.000751 -In 16.09263 10.23994 4.39141 0.002328 0.000658 -0.000316 -In 16.09263 4.39141 10.23994 0.002328 -0.000316 0.000658 -In 10.23994 16.09263 4.39141 0.000658 0.002328 -0.000316 -In 10.23994 4.39141 16.09263 0.000658 -0.000316 0.002328 -In 4.39141 16.09263 10.23994 -0.000316 0.002328 0.000658 -In 4.39141 10.23994 16.09263 -0.000316 0.000658 0.002328 -In 13.1663 10.23965 1.464 0.000328 0.001548 -0.000658 -In 10.23965 13.1663 1.464 0.001548 0.000328 -0.000658 -In 13.1663 1.464 10.23965 0.000328 -0.000658 0.001548 -In 10.23965 1.464 13.1663 0.001548 -0.000658 0.000328 -In 1.464 13.1663 10.23965 -0.000658 0.000328 0.001548 -In 1.464 10.23965 13.1663 -0.000658 0.001548 0.000328 -In 7.31932 4.39313 1.46742 -0.00128 -0.000315 -0.001848 -In 7.31932 1.46742 4.39313 -0.00128 -0.001848 -0.000315 -In 4.39313 7.31932 1.46742 -0.000315 -0.00128 -0.001848 -In 4.39313 1.46742 7.31932 -0.000315 -0.001848 -0.00128 -In 1.46742 7.31932 4.39313 -0.001848 -0.00128 -0.000315 -In 1.46742 4.39313 7.31932 -0.001848 -0.000315 -0.00128 -In 16.08817 13.16227 13.16227 0.000494 0.000571 0.000571 -In 13.16227 16.08817 13.16227 0.000571 0.000494 0.000571 -In 13.16227 13.16227 16.08817 0.000571 0.000571 0.000494 -In 16.09404 4.39274 4.39274 -0.000922 0.000107 0.000107 -In 4.39274 16.09404 4.39274 0.000107 -0.000922 0.000107 -In 4.39274 4.39274 16.09404 0.000107 0.000107 -0.000922 -In 13.16574 4.39191 1.4651 -0.000426 0.000318 0.000736 -In 13.16574 1.4651 4.39191 -0.000426 0.000736 0.000318 -In 4.39191 13.16574 1.4651 0.000318 -0.000426 0.000736 -In 1.4651 13.16574 4.39191 0.000736 -0.000426 0.000318 -In 4.39191 1.4651 13.16574 0.000318 0.000736 -0.000426 -In 1.4651 4.39191 13.16574 0.000736 0.000318 -0.000426 -In 16.08364 16.08364 10.2368 0.002224 0.002224 -0.0004 -In 16.08364 10.2368 16.08364 0.002224 -0.0004 0.002224 -In 10.2368 16.08364 16.08364 -0.0004 0.002224 0.002224 -In 16.08921 7.31983 1.4701 0.000784 0.000221 -0.001428 -In 16.08921 1.4701 7.31983 0.000784 -0.001428 0.000221 -In 7.31983 16.08921 1.4701 0.000221 0.000784 -0.001428 -In 1.4701 16.08921 7.31983 -0.001428 0.000784 0.000221 -In 7.31983 1.4701 16.08921 0.000221 -0.001428 0.000784 -In 1.4701 7.31983 16.08921 -0.001428 0.000221 0.000784 -In 10.23816 1.47002 1.47002 -0.000331 -0.001034 -0.001034 -In 1.47002 10.23816 1.47002 -0.001034 -0.000331 -0.001034 -In 1.47002 1.47002 10.23816 -0.001034 -0.001034 -0.000331 -In 16.09666 16.09666 4.39097 -0.000294 -0.000294 -3.9e-5 -In 16.09666 4.39097 16.09666 -0.000294 -3.9e-5 -0.000294 -In 16.09517 13.16542 1.45943 0.000367 0.000624 0.001393 -In 4.39097 16.09666 16.09666 -3.9e-5 -0.000294 -0.000294 -In 13.16542 16.09517 1.45943 0.000624 0.000367 0.001393 -In 16.09517 1.45943 13.16542 0.000367 0.001393 0.000624 -In 13.16542 1.45943 16.09517 0.000624 0.001393 0.000367 -In 1.45943 16.09517 13.16542 0.001393 0.000367 0.000624 -In 1.45943 13.16542 16.09517 0.001393 0.000624 0.000367 -In 4.39236 1.46284 1.46284 -0.000501 -0.00038 -0.00038 -In 1.46284 4.39236 1.46284 -0.00038 -0.000501 -0.00038 -In 1.46284 1.46284 4.39236 -0.00038 -0.00038 -0.000501 -In 16.09333 16.09333 16.09333 0.000937 0.000937 0.000937 -In 16.0954 1.46234 1.46234 4.0e-6 -0.000131 -0.000131 -In 1.46234 16.0954 1.46234 -0.000131 4.0e-6 -0.000131 -In 1.46234 1.46234 16.0954 -0.000131 -0.000131 4.0e-6 -P 11.6404 11.6404 8.78063 0.008227 0.008227 0.005235 -P 11.6404 8.78063 11.6404 0.008227 0.005235 0.008227 -P 8.78063 11.6404 11.6404 0.005235 0.008227 0.008227 -P 11.66023 8.77959 5.8972 0.00628 -0.002061 -0.003542 -P 11.66023 5.8972 8.77959 0.00628 -0.003542 -0.002061 -P 8.77959 11.66023 5.8972 -0.002061 0.00628 -0.003542 -P 8.77959 5.8972 11.66023 -0.002061 -0.003542 0.00628 -P 5.8972 11.66023 8.77959 -0.003542 0.00628 -0.002061 -P 5.8972 8.77959 11.66023 -0.003542 -0.002061 0.00628 -P 8.78506 5.9096 5.9096 0.000192 -0.006856 -0.006856 -P 5.9096 8.78506 5.9096 -0.006856 0.000192 -0.006856 -P 5.9096 5.9096 8.78506 -0.006856 -0.006856 0.000192 -P 14.62238 8.77785 8.77785 0.000245 0.000964 0.000964 -P 8.77785 14.62238 8.77785 0.000964 0.000245 0.000964 -P 8.77785 8.77785 14.62238 0.000964 0.000964 0.000245 -P 8.77982 8.77982 2.93263 -0.001091 -0.001091 -0.000244 -P 8.77982 2.93263 8.77982 -0.001091 -0.000244 -0.001091 -P 2.93263 8.77982 8.77982 -0.000244 -0.001091 -0.001091 -P 14.62174 11.69571 11.69571 -0.000334 0.002086 0.002086 -P 11.69571 14.62174 11.69571 0.002086 -0.000334 0.002086 -P 11.69571 11.69571 14.62174 0.002086 0.002086 -0.000334 -P 14.629 11.70448 5.85364 0.001091 0.002363 -0.000391 -P 11.70448 14.629 5.85364 0.002363 0.001091 -0.000391 -P 14.629 5.85364 11.70448 0.001091 -0.000391 0.002363 -P 11.70448 5.85364 14.629 0.002363 -0.000391 0.001091 -P 5.85364 14.629 11.70448 -0.000391 0.001091 0.002363 -P 5.85364 11.70448 14.629 -0.000391 0.002363 0.001091 -P 14.62678 5.85839 5.85839 0.002378 -0.000805 -0.000805 -P 11.7049 11.7049 2.92772 0.000627 0.000627 0.000284 -P 11.7049 2.92772 11.7049 0.000627 0.000284 0.000627 -P 5.85839 14.62678 5.85839 -0.000805 0.002378 -0.000805 -P 5.85839 5.85839 14.62678 -0.000805 -0.000805 0.002378 -P 2.92772 11.7049 11.7049 0.000284 0.000627 0.000627 -P 11.69975 5.85882 2.93153 -0.000207 -0.002175 -0.001946 -P 11.69975 2.93153 5.85882 -0.000207 -0.001946 -0.002175 -P 5.85882 11.69975 2.93153 -0.002175 -0.000207 -0.001946 -P 2.93153 11.69975 5.85882 -0.001946 -0.000207 -0.002175 -P 5.85882 2.93153 11.69975 -0.002175 -0.001946 -0.000207 -P 2.93153 5.85882 11.69975 -0.001946 -0.002175 -0.000207 -P 5.85698 5.85698 2.93268 -0.001554 -0.001554 -0.00162 -P 5.85698 2.93268 5.85698 -0.001554 -0.00162 -0.001554 -P 2.93268 5.85698 5.85698 -0.00162 -0.001554 -0.001554 -P 14.60696 14.60696 8.78327 0.000995 0.000995 0.001386 -P 14.60696 8.78327 14.60696 0.000995 0.001386 0.000995 -P 8.78327 14.60696 14.60696 0.001386 0.000995 0.000995 -P 14.61401 8.77566 2.94345 0.00228 -0.000185 -0.001735 -P 14.61401 2.94345 8.77566 0.00228 -0.001735 -0.000185 -P 8.77566 14.61401 2.94345 -0.000185 0.00228 -0.001735 -P 8.77566 2.94345 14.61401 -0.000185 -0.001735 0.00228 -P 2.94345 14.61401 8.77566 -0.001735 0.00228 -0.000185 -P 2.94345 8.77566 14.61401 -0.001735 -0.000185 0.00228 -P 8.78461 2.94678 2.94678 0.001022 -0.000859 -0.000859 -P 2.94678 8.78461 2.94678 -0.000859 0.001022 -0.000859 -P 2.94678 2.94678 8.78461 -0.000859 -0.000859 0.001022 -P 17.55872 11.70347 8.77903 -0.001453 0.001281 -0.001022 -P 17.55872 8.77903 11.70347 -0.001453 -0.001022 0.001281 -P 11.70347 17.55872 8.77903 0.001281 -0.001453 -0.001022 -P 8.77903 17.55872 11.70347 -0.001022 -0.001453 0.001281 -P 11.70347 8.77903 17.55872 0.001281 -0.001022 -0.001453 -P 8.77903 11.70347 17.55872 -0.001022 0.001281 -0.001453 -P 17.55955 8.77926 5.85463 -0.000364 -9.1e-5 -0.001931 -P 17.55955 5.85463 8.77926 -0.000364 -0.001931 -9.1e-5 -P 8.77926 17.55955 5.85463 -9.1e-5 -0.000364 -0.001931 -P 5.85463 17.55955 8.77926 -0.001931 -0.000364 -9.1e-5 -P 8.77926 5.85463 17.55955 -9.1e-5 -0.001931 -0.000364 -P 5.85463 8.77926 17.55955 -0.001931 -9.1e-5 -0.000364 -P 14.6285 14.6285 14.6285 -0.001374 -0.001374 -0.001374 -P 14.63314 14.63314 2.92367 -0.001423 -0.001423 0.001469 -P 14.63314 2.92367 14.63314 -0.001423 0.001469 -0.001423 -P 2.92367 14.63314 14.63314 0.001469 -0.001423 -0.001423 -P 14.63159 2.9275 2.9275 -0.002133 0.000868 0.000868 -P 2.9275 14.63159 2.9275 0.000868 -0.002133 0.000868 -P 2.9275 2.9275 14.63159 0.000868 0.000868 -0.002133 -P 2.92715 2.92715 2.92715 0.000488 0.000488 0.000488 -P 17.55633 14.62818 11.70168 -0.000208 -0.00085 -0.000382 -P 17.55633 11.70168 14.62818 -0.000208 -0.000382 -0.00085 -P 14.62818 17.55633 11.70168 -0.00085 -0.000208 -0.000382 -P 14.62818 11.70168 17.55633 -0.00085 -0.000382 -0.000208 -P 11.70168 17.55633 14.62818 -0.000382 -0.000208 -0.00085 -P 11.70168 14.62818 17.55633 -0.000382 -0.00085 -0.000208 -P 17.56058 14.6307 5.8559 -0.000976 -0.003201 -0.000215 -P 14.6307 17.56058 5.8559 -0.003201 -0.000976 -0.000215 -P 17.56058 5.8559 14.6307 -0.000976 -0.000215 -0.003201 -P 14.6307 5.8559 17.56058 -0.003201 -0.000215 -0.000976 -P 17.55963 11.70252 2.92728 -1.4e-5 -0.000574 0.00191 -P 5.8559 17.56058 14.6307 -0.000215 -0.000976 -0.003201 -P 5.8559 14.6307 17.56058 -0.000215 -0.003201 -0.000976 -P 11.70252 17.55963 2.92728 -0.000574 -1.4e-5 0.00191 -P 17.55963 2.92728 11.70252 -1.4e-5 0.00191 -0.000574 -P 11.70252 2.92728 17.55963 -0.000574 0.00191 -1.4e-5 -P 17.56069 5.85702 2.92924 4.8e-5 -0.000618 0.0018 -P 2.92728 17.55963 11.70252 0.00191 -1.4e-5 -0.000574 -P 17.56069 2.92924 5.85702 4.8e-5 0.0018 -0.000618 -P 2.92728 11.70252 17.55963 0.00191 -0.000574 -1.4e-5 -P 5.85702 17.56069 2.92924 -0.000618 4.8e-5 0.0018 -P 2.92924 17.56069 5.85702 0.0018 4.8e-5 -0.000618 -P 5.85702 2.92924 17.56069 -0.000618 0.0018 4.8e-5 -P 2.92924 5.85702 17.56069 0.0018 -0.000618 4.8e-5 -P 17.55804 17.55804 8.78003 0.000103 0.000103 0.001253 -P 17.55804 8.78003 17.55804 0.000103 0.001253 0.000103 -P 8.78003 17.55804 17.55804 0.001253 0.000103 0.000103 -P 17.55882 17.55882 14.63149 0.000251 0.000251 -0.000508 -P 17.55882 14.63149 17.55882 0.000251 -0.000508 0.000251 -P 14.63149 17.55882 17.55882 -0.000508 0.000251 0.000251 -P 17.56057 17.56057 2.9269 -0.000427 -0.000427 0.000106 -P 17.56057 2.9269 17.56057 -0.000427 0.000106 -0.000427 -P 2.9269 17.56057 17.56057 0.000106 -0.000427 -0.000427 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52444302 stress="-11.20447 -0.09137 -0.09137 -0.09137 -11.20447 -0.09137 -0.09137 -0.09137 -11.20447" pbc="T T T" -In 10.06294 10.06294 10.06294 0.001581 0.001581 0.001581 -In 10.11852 7.45887 7.45887 -0.002778 0.003047 0.003047 -In 7.45887 10.11852 7.45887 0.003047 -0.002778 0.003047 -In 7.45887 7.45887 10.11852 0.003047 0.003047 -0.002778 -In 13.16003 10.24639 7.31328 0.00221 0.000679 0.000615 -In 13.16003 7.31328 10.24639 0.00221 0.000615 0.000679 -In 10.24639 13.16003 7.31328 0.000679 0.00221 0.000615 -In 10.24639 7.31328 13.16003 0.000679 0.000615 0.00221 -In 7.31328 13.16003 10.24639 0.000615 0.00221 0.000679 -In 7.31328 10.24639 13.16003 0.000615 0.000679 0.00221 -In 10.24517 10.24517 4.39493 8.7e-5 8.7e-5 -0.0032 -In 10.24517 4.39493 10.24517 8.7e-5 -0.0032 8.7e-5 -In 4.39493 10.24517 10.24517 -0.0032 8.7e-5 8.7e-5 -In 7.31683 7.31683 4.40117 0.0002 0.0002 -0.003582 -In 7.31683 4.40117 7.31683 0.0002 -0.003582 0.0002 -In 4.40117 7.31683 7.31683 -0.003582 0.0002 0.0002 -In 13.12628 13.12628 10.23665 0.008425 0.008425 0.00023 -In 13.12628 10.23665 13.12628 0.008425 0.00023 0.008425 -In 10.23665 13.12628 13.12628 0.00023 0.008425 0.008425 -In 13.13996 7.31578 4.41813 0.003495 0.003277 -0.003566 -In 13.13996 4.41813 7.31578 0.003495 -0.003566 0.003277 -In 7.31578 13.13996 4.41813 0.003277 0.003495 -0.003566 -In 4.41813 13.13996 7.31578 -0.003566 0.003495 0.003277 -In 7.31578 4.41813 13.13996 0.003277 -0.003566 0.003495 -In 4.41813 7.31578 13.13996 -0.003566 0.003277 0.003495 -In 10.24197 4.42428 4.42428 -0.00248 -0.006144 -0.006144 -In 4.42428 10.24197 4.42428 -0.006144 -0.00248 -0.006144 -In 4.42428 4.42428 10.24197 -0.006144 -0.006144 -0.00248 -In 16.09268 10.23618 10.23618 -0.000367 -0.000609 -0.000609 -In 10.23618 16.09268 10.23618 -0.000609 -0.000367 -0.000609 -In 10.23618 10.23618 16.09268 -0.000609 -0.000609 -0.000367 -In 16.09379 7.32013 7.32013 0.000703 0.00206 0.00206 -In 13.16972 13.16972 4.38814 -0.001728 -0.001728 0.002094 -In 13.16972 4.38814 13.16972 -0.001728 0.002094 -0.001728 -In 7.32013 16.09379 7.32013 0.00206 0.000703 0.00206 -In 7.32013 7.32013 16.09379 0.00206 0.00206 0.000703 -In 4.38814 13.16972 13.16972 0.002094 -0.001728 -0.001728 -In 10.23852 7.32014 1.46353 -0.001192 0.001766 -0.001983 -In 7.32014 10.23852 1.46353 0.001766 -0.001192 -0.001983 -In 10.23852 1.46353 7.32014 -0.001192 -0.001983 0.001766 -In 7.32014 1.46353 10.23852 0.001766 -0.001983 -0.001192 -In 1.46353 10.23852 7.32014 -0.001983 -0.001192 0.001766 -In 1.46353 7.32014 10.23852 -0.001983 0.001766 -0.001192 -In 4.39107 4.39107 4.39107 0.000333 0.000333 0.000333 -In 16.09238 13.16688 7.31773 -0.000607 0.001116 0.001638 -In 13.16688 16.09238 7.31773 0.001116 -0.000607 0.001638 -In 16.09238 7.31773 13.16688 -0.000607 0.001638 0.001116 -In 13.16688 7.31773 16.09238 0.001116 0.001638 -0.000607 -In 7.31773 16.09238 13.16688 0.001638 -0.000607 0.001116 -In 7.31773 13.16688 16.09238 0.001638 0.001116 -0.000607 -In 16.09275 10.24014 4.39146 -5.6e-5 -0.000851 1.0e-6 -In 16.09275 4.39146 10.24014 -5.6e-5 1.0e-6 -0.000851 -In 10.24014 16.09275 4.39146 -0.000851 -5.6e-5 1.0e-6 -In 10.24014 4.39146 16.09275 -0.000851 1.0e-6 -5.6e-5 -In 4.39146 16.09275 10.24014 1.0e-6 -5.6e-5 -0.000851 -In 4.39146 10.24014 16.09275 1.0e-6 -0.000851 -5.6e-5 -In 13.1662 10.23989 1.46399 0.000781 -0.000919 0.000194 -In 10.23989 13.1662 1.46399 -0.000919 0.000781 0.000194 -In 13.1662 1.46399 10.23989 0.000781 0.000194 -0.000919 -In 10.23989 1.46399 13.1662 -0.000919 0.000194 0.000781 -In 1.46399 13.1662 10.23989 0.000194 0.000781 -0.000919 -In 1.46399 10.23989 13.1662 0.000194 -0.000919 0.000781 -In 7.31902 4.39303 1.46725 0.001695 0.00028 -0.000724 -In 7.31902 1.46725 4.39303 0.001695 -0.000724 0.00028 -In 4.39303 7.31902 1.46725 0.00028 0.001695 -0.000724 -In 4.39303 1.46725 7.31902 0.00028 -0.000724 0.001695 -In 1.46725 7.31902 4.39303 -0.000724 0.001695 0.00028 -In 1.46725 4.39303 7.31902 -0.000724 0.00028 0.001695 -In 16.08846 13.16242 13.16242 -0.001992 -0.001107 -0.001107 -In 13.16242 16.08846 13.16242 -0.001107 -0.001992 -0.001107 -In 13.16242 13.16242 16.08846 -0.001107 -0.001107 -0.001992 -In 16.09397 4.3927 4.3927 -0.0026 0.001687 0.001687 -In 4.3927 16.09397 4.3927 0.001687 -0.0026 0.001687 -In 4.3927 4.3927 16.09397 0.001687 0.001687 -0.0026 -In 13.16566 4.39198 1.46521 -0.001313 0.00094 0.000462 -In 13.16566 1.46521 4.39198 -0.001313 0.000462 0.00094 -In 4.39198 13.16566 1.46521 0.00094 -0.001313 0.000462 -In 1.46521 13.16566 4.39198 0.000462 -0.001313 0.00094 -In 4.39198 1.46521 13.16566 0.00094 0.000462 -0.001313 -In 1.46521 4.39198 13.16566 0.000462 0.00094 -0.001313 -In 16.084 16.084 10.23681 0.000743 0.000743 -0.000762 -In 16.084 10.23681 16.084 0.000743 -0.000762 0.000743 -In 10.23681 16.084 16.084 -0.000762 0.000743 0.000743 -In 16.0894 7.31965 1.46982 -0.001019 0.001423 -0.000106 -In 16.0894 1.46982 7.31965 -0.001019 -0.000106 0.001423 -In 7.31965 16.0894 1.46982 0.001423 -0.001019 -0.000106 -In 1.46982 16.0894 7.31965 -0.000106 -0.001019 0.001423 -In 7.31965 1.46982 16.0894 0.001423 -0.000106 -0.001019 -In 1.46982 7.31965 16.0894 -0.000106 0.001423 -0.001019 -In 10.23821 1.46986 1.46986 -0.000712 0.000291 0.000291 -In 1.46986 10.23821 1.46986 0.000291 -0.000712 0.000291 -In 1.46986 1.46986 10.23821 0.000291 0.000291 -0.000712 -In 16.09671 16.09671 4.39085 -0.00193 -0.00193 0.00266 -In 16.09671 4.39085 16.09671 -0.00193 0.00266 -0.00193 -In 16.09536 13.16562 1.45956 -0.00216 -0.002632 0.001897 -In 4.39085 16.09671 16.09671 0.00266 -0.00193 -0.00193 -In 13.16562 16.09536 1.45956 -0.002632 -0.00216 0.001897 -In 16.09536 1.45956 13.16562 -0.00216 0.001897 -0.002632 -In 13.16562 1.45956 16.09536 -0.002632 0.001897 -0.00216 -In 1.45956 16.09536 13.16562 0.001897 -0.00216 -0.002632 -In 1.45956 13.16562 16.09536 0.001897 -0.002632 -0.00216 -In 4.39222 1.4627 1.4627 0.00162 0.001155 0.001155 -In 1.4627 4.39222 1.4627 0.001155 0.00162 0.001155 -In 1.4627 1.4627 4.39222 0.001155 0.001155 0.00162 -In 16.09364 16.09364 16.09364 -0.003251 -0.003251 -0.003251 -In 16.09548 1.46228 1.46228 -0.002307 0.0013 0.0013 -In 1.46228 16.09548 1.46228 0.0013 -0.002307 0.0013 -In 1.46228 1.46228 16.09548 0.0013 0.0013 -0.002307 -P 11.64226 11.64226 8.78045 0.000703 0.000703 0.004647 -P 11.64226 8.78045 11.64226 0.000703 0.004647 0.000703 -P 8.78045 11.64226 11.64226 0.004647 0.000703 0.000703 -P 11.66152 8.78017 5.89588 0.000771 -0.006551 0.002111 -P 11.66152 5.89588 8.78017 0.000771 0.002111 -0.006551 -P 8.78017 11.66152 5.89588 -0.006551 0.000771 0.002111 -P 8.78017 5.89588 11.66152 -0.006551 0.002111 0.000771 -P 5.89588 11.66152 8.78017 0.002111 0.000771 -0.006551 -P 5.89588 8.78017 11.66152 0.002111 -0.006551 0.000771 -P 8.78452 5.90829 5.90829 0.001832 -0.00285 -0.00285 -P 5.90829 8.78452 5.90829 -0.00285 0.001832 -0.00285 -P 5.90829 5.90829 8.78452 -0.00285 -0.00285 0.001832 -P 14.62268 8.7779 8.7779 0.005347 -5.2e-5 -5.2e-5 -P 8.7779 14.62268 8.7779 -5.2e-5 0.005347 -5.2e-5 -P 8.7779 8.7779 14.62268 -5.2e-5 -5.2e-5 0.005347 -P 8.77981 8.77981 2.93249 -0.002534 -0.002534 -0.004327 -P 8.77981 2.93249 8.77981 -0.002534 -0.004327 -0.002534 -P 2.93249 8.77981 8.77981 -0.004327 -0.002534 -0.002534 -P 14.62149 11.69584 11.69584 0.005194 0.003843 0.003843 -P 11.69584 14.62149 11.69584 0.003843 0.005194 0.003843 -P 11.69584 11.69584 14.62149 0.003843 0.003843 0.005194 -P 14.62897 11.70439 5.85383 0.003892 0.004624 -0.004742 -P 11.70439 14.62897 5.85383 0.004624 0.003892 -0.004742 -P 14.62897 5.85383 11.70439 0.003892 -0.004742 0.004624 -P 11.70439 5.85383 14.62897 0.004624 -0.004742 0.003892 -P 5.85383 14.62897 11.70439 -0.004742 0.003892 0.004624 -P 5.85383 11.70439 14.62897 -0.004742 0.004624 0.003892 -P 14.62641 5.85853 5.85853 0.007226 -0.005143 -0.005143 -P 11.70468 11.70468 2.92793 0.004483 0.004483 -0.003892 -P 11.70468 2.92793 11.70468 0.004483 -0.003892 0.004483 -P 5.85853 14.62641 5.85853 -0.005143 0.007226 -0.005143 -P 5.85853 5.85853 14.62641 -0.005143 -0.005143 0.007226 -P 2.92793 11.70468 11.70468 -0.003892 0.004483 0.004483 -P 11.69963 5.85881 2.9318 0.001819 -0.00487 -0.00541 -P 11.69963 2.9318 5.85881 0.001819 -0.00541 -0.00487 -P 5.85881 11.69963 2.9318 -0.00487 0.001819 -0.00541 -P 2.9318 11.69963 5.85881 -0.00541 0.001819 -0.00487 -P 5.85881 2.9318 11.69963 -0.00487 -0.00541 0.001819 -P 2.9318 5.85881 11.69963 -0.00541 -0.00487 0.001819 -P 5.85693 5.85693 2.9325 -0.003701 -0.003701 -0.003094 -P 5.85693 2.9325 5.85693 -0.003701 -0.003094 -0.003701 -P 2.9325 5.85693 5.85693 -0.003094 -0.003701 -0.003701 -P 14.60734 14.60734 8.78326 0.002853 0.002853 -0.000611 -P 14.60734 8.78326 14.60734 0.002853 -0.000611 0.002853 -P 8.78326 14.60734 14.60734 -0.000611 0.002853 0.002853 -P 14.61425 8.77573 2.94335 0.004124 0.000529 -0.004776 -P 14.61425 2.94335 8.77573 0.004124 -0.004776 0.000529 -P 8.77573 14.61425 2.94335 0.000529 0.004124 -0.004776 -P 8.77573 2.94335 14.61425 0.000529 -0.004776 0.004124 -P 2.94335 14.61425 8.77573 -0.004776 0.004124 0.000529 -P 2.94335 8.77573 14.61425 -0.004776 0.000529 0.004124 -P 8.78446 2.94656 2.94656 0.000346 -0.002147 -0.002147 -P 2.94656 8.78446 2.94656 -0.002147 0.000346 -0.002147 -P 2.94656 2.94656 8.78446 -0.002147 -0.002147 0.000346 -P 17.55862 11.70364 8.77895 0.000942 0.000542 -0.001322 -P 17.55862 8.77895 11.70364 0.000942 -0.001322 0.000542 -P 11.70364 17.55862 8.77895 0.000542 0.000942 -0.001322 -P 8.77895 17.55862 11.70364 -0.001322 0.000942 0.000542 -P 11.70364 8.77895 17.55862 0.000542 -0.001322 0.000942 -P 8.77895 11.70364 17.55862 -0.001322 0.000542 0.000942 -P 17.55944 8.77926 5.85447 0.00154 -0.000756 -0.002225 -P 17.55944 5.85447 8.77926 0.00154 -0.002225 -0.000756 -P 8.77926 17.55944 5.85447 -0.000756 0.00154 -0.002225 -P 5.85447 17.55944 8.77926 -0.002225 0.00154 -0.000756 -P 8.77926 5.85447 17.55944 -0.000756 -0.002225 0.00154 -P 5.85447 8.77926 17.55944 -0.002225 -0.000756 0.00154 -P 14.6283 14.6283 14.6283 0.003063 0.003063 0.003063 -P 14.63299 14.63299 2.92391 -0.00047 -0.00047 0.000224 -P 14.63299 2.92391 14.63299 -0.00047 0.000224 -0.00047 -P 2.92391 14.63299 14.63299 0.000224 -0.00047 -0.00047 -P 14.63131 2.92763 2.92763 0.000626 -0.001023 -0.001023 -P 2.92763 14.63131 2.92763 -0.001023 0.000626 -0.001023 -P 2.92763 2.92763 14.63131 -0.001023 -0.001023 0.000626 -P 2.92714 2.92714 2.92714 -0.000343 -0.000343 -0.000343 -P 17.55633 14.6281 11.70156 0.001573 0.002201 0.002057 -P 17.55633 11.70156 14.6281 0.001573 0.002057 0.002201 -P 14.6281 17.55633 11.70156 0.002201 0.001573 0.002057 -P 14.6281 11.70156 17.55633 0.002201 0.002057 0.001573 -P 11.70156 17.55633 14.6281 0.002057 0.001573 0.002201 -P 11.70156 14.6281 17.55633 0.002057 0.002201 0.001573 -P 17.56049 14.63033 5.85596 -0.000105 0.000454 -0.002224 -P 14.63033 17.56049 5.85596 0.000454 -0.000105 -0.002224 -P 17.56049 5.85596 14.63033 -0.000105 -0.002224 0.000454 -P 14.63033 5.85596 17.56049 0.000454 -0.002224 -0.000105 -P 17.55966 11.70236 2.92754 0.000758 0.001828 -0.00097 -P 5.85596 17.56049 14.63033 -0.002224 -0.000105 0.000454 -P 5.85596 14.63033 17.56049 -0.002224 0.000454 -0.000105 -P 11.70236 17.55966 2.92754 0.001828 0.000758 -0.00097 -P 17.55966 2.92754 11.70236 0.000758 -0.00097 0.001828 -P 11.70236 2.92754 17.55966 0.001828 -0.00097 0.000758 -P 17.56062 5.85702 2.92943 -0.00024 -0.002642 -0.001774 -P 2.92754 17.55966 11.70236 -0.00097 0.000758 0.001828 -P 17.56062 2.92943 5.85702 -0.00024 -0.001774 -0.002642 -P 2.92754 11.70236 17.55966 -0.00097 0.001828 0.000758 -P 5.85702 17.56062 2.92943 -0.002642 -0.00024 -0.001774 -P 2.92943 17.56062 5.85702 -0.001774 -0.00024 -0.002642 -P 5.85702 2.92943 17.56062 -0.002642 -0.001774 -0.00024 -P 2.92943 5.85702 17.56062 -0.001774 -0.002642 -0.00024 -P 17.55814 17.55814 8.78007 4.5e-5 4.5e-5 6.6e-5 -P 17.55814 8.78007 17.55814 4.5e-5 6.6e-5 4.5e-5 -P 8.78007 17.55814 17.55814 6.6e-5 4.5e-5 4.5e-5 -P 17.55882 17.55882 14.63136 0.001122 0.001122 0.001618 -P 17.55882 14.63136 17.55882 0.001122 0.001618 0.001122 -P 14.63136 17.55882 17.55882 0.001618 0.001122 0.001122 -P 17.56049 17.56049 2.92693 -9.2e-5 -9.2e-5 -0.001128 -P 17.56049 2.92693 17.56049 -9.2e-5 -0.001128 -9.2e-5 -P 2.92693 17.56049 17.56049 -0.001128 -9.2e-5 -9.2e-5 -215 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1036.52464268 stress="-11.20091 -0.09223 -0.09223 -0.09223 -11.20091 -0.09223 -0.09223 -0.09223 -11.20091" pbc="T T T" -In 10.06372 10.06372 10.06372 0.003031 0.003031 0.003031 -In 10.11863 7.45858 7.45858 -0.002966 0.000907 0.000907 -In 7.45858 10.11863 7.45858 0.000907 -0.002966 0.000907 -In 7.45858 7.45858 10.11863 0.000907 0.000907 -0.002966 -In 13.16047 10.24647 7.31332 0.000381 0.001203 -0.000139 -In 13.16047 7.31332 10.24647 0.000381 -0.000139 0.001203 -In 10.24647 13.16047 7.31332 0.001203 0.000381 -0.000139 -In 10.24647 7.31332 13.16047 0.001203 -0.000139 0.000381 -In 7.31332 13.16047 10.24647 -0.000139 0.000381 0.001203 -In 7.31332 10.24647 13.16047 -0.000139 0.001203 0.000381 -In 10.24517 10.24517 4.3944 0.00024 0.00024 0.000599 -In 10.24517 4.3944 10.24517 0.00024 0.000599 0.00024 -In 4.3944 10.24517 10.24517 0.000599 0.00024 0.00024 -In 7.31677 7.31677 4.40068 -0.001558 -0.001558 -0.001464 -In 7.31677 4.40068 7.31677 -0.001558 -0.001464 -0.001558 -In 4.40068 7.31677 7.31677 -0.001464 -0.001558 -0.001558 -In 13.12721 13.12721 10.23675 0.004851 0.004851 0.001681 -In 13.12721 10.23675 13.12721 0.004851 0.001681 0.004851 -In 10.23675 13.12721 13.12721 0.001681 0.004851 0.004851 -In 13.14049 7.31584 4.41755 0.002326 0.000604 -0.00261 -In 13.14049 4.41755 7.31584 0.002326 -0.00261 0.000604 -In 7.31584 13.14049 4.41755 0.000604 0.002326 -0.00261 -In 4.41755 13.14049 7.31584 -0.00261 0.002326 0.000604 -In 7.31584 4.41755 13.14049 0.000604 -0.00261 0.002326 -In 4.41755 7.31584 13.14049 -0.00261 0.000604 0.002326 -In 10.24186 4.42361 4.42361 -0.00061 -0.003719 -0.003719 -In 4.42361 10.24186 4.42361 -0.003719 -0.00061 -0.003719 -In 4.42361 4.42361 10.24186 -0.003719 -0.003719 -0.00061 -In 16.09277 10.23628 10.23628 0.000861 0.00029 0.00029 -In 10.23628 16.09277 10.23628 0.00029 0.000861 0.00029 -In 10.23628 10.23628 16.09277 0.00029 0.00029 0.000861 -In 16.09393 7.32009 7.32009 0.001229 0.00099 0.00099 -In 13.16955 13.16955 4.38834 0.000379 0.000379 -0.000265 -In 13.16955 4.38834 13.16955 0.000379 -0.000265 0.000379 -In 7.32009 16.09393 7.32009 0.00099 0.001229 0.00099 -In 7.32009 7.32009 16.09393 0.00099 0.00099 0.001229 -In 4.38834 13.16955 13.16955 -0.000265 0.000379 0.000379 -In 10.23852 7.32011 1.46338 -0.0008 0.00049 -0.001813 -In 7.32011 10.23852 1.46338 0.00049 -0.0008 -0.001813 -In 10.23852 1.46338 7.32011 -0.0008 -0.001813 0.00049 -In 7.32011 1.46338 10.23852 0.00049 -0.001813 -0.0008 -In 1.46338 10.23852 7.32011 -0.001813 -0.0008 0.00049 -In 1.46338 7.32011 10.23852 -0.001813 0.00049 -0.0008 -In 4.39107 4.39107 4.39107 -0.001029 -0.001029 -0.001029 -In 16.09232 13.16692 7.31777 0.000974 0.001899 0.000692 -In 13.16692 16.09232 7.31777 0.001899 0.000974 0.000692 -In 16.09232 7.31777 13.16692 0.000974 0.000692 0.001899 -In 13.16692 7.31777 16.09232 0.001899 0.000692 0.000974 -In 7.31777 16.09232 13.16692 0.000692 0.000974 0.001899 -In 7.31777 13.16692 16.09232 0.000692 0.001899 0.000974 -In 16.09279 10.24014 4.39148 0.0012 -0.00036 -0.001336 -In 16.09279 4.39148 10.24014 0.0012 -0.001336 -0.00036 -In 10.24014 16.09279 4.39148 -0.00036 0.0012 -0.001336 -In 10.24014 4.39148 16.09279 -0.00036 -0.001336 0.0012 -In 4.39148 16.09279 10.24014 -0.001336 0.0012 -0.00036 -In 4.39148 10.24014 16.09279 -0.001336 -0.00036 0.0012 -In 13.16622 10.2399 1.464 0.001733 -0.000604 -0.001215 -In 10.2399 13.16622 1.464 -0.000604 0.001733 -0.001215 -In 13.16622 1.464 10.2399 0.001733 -0.001215 -0.000604 -In 10.2399 1.464 13.16622 -0.000604 -0.001215 0.001733 -In 1.464 13.16622 10.2399 -0.001215 0.001733 -0.000604 -In 1.464 10.2399 13.16622 -0.001215 -0.000604 0.001733 -In 7.31905 4.39302 1.46714 -7.0e-6 -0.001649 -0.00087 -In 7.31905 1.46714 4.39302 -7.0e-6 -0.00087 -0.001649 -In 4.39302 7.31905 1.46714 -0.001649 -7.0e-6 -0.00087 -In 4.39302 1.46714 7.31905 -0.001649 -0.00087 -7.0e-6 -In 1.46714 7.31905 4.39302 -0.00087 -7.0e-6 -0.001649 -In 1.46714 4.39302 7.31905 -0.00087 -0.001649 -7.0e-6 -In 16.08841 13.16238 13.16238 0.000654 0.001224 0.001224 -In 13.16238 16.08841 13.16238 0.001224 0.000654 0.001224 -In 13.16238 13.16238 16.08841 0.001224 0.001224 0.000654 -In 16.09375 4.39282 4.39282 0.000181 -0.00133 -0.00133 -In 4.39282 16.09375 4.39282 -0.00133 0.000181 -0.00133 -In 4.39282 4.39282 16.09375 -0.00133 -0.00133 0.000181 -In 13.16553 4.39206 1.46528 0.000478 -0.001072 -0.000771 -In 13.16553 1.46528 4.39206 0.000478 -0.000771 -0.001072 -In 4.39206 13.16553 1.46528 -0.001072 0.000478 -0.000771 -In 1.46528 13.16553 4.39206 -0.000771 0.000478 -0.001072 -In 4.39206 1.46528 13.16553 -0.001072 -0.000771 0.000478 -In 1.46528 4.39206 13.16553 -0.000771 -0.001072 0.000478 -In 16.08417 16.08417 10.23676 0.001339 0.001339 0.00125 -In 16.08417 10.23676 16.08417 0.001339 0.00125 0.001339 -In 10.23676 16.08417 16.08417 0.00125 0.001339 0.001339 -In 16.08938 7.31969 1.46972 0.000432 -0.001048 -0.001294 -In 16.08938 1.46972 7.31969 0.000432 -0.001294 -0.001048 -In 7.31969 16.08938 1.46972 -0.001048 0.000432 -0.001294 -In 1.46972 16.08938 7.31969 -0.001294 0.000432 -0.001048 -In 7.31969 1.46972 16.08938 -0.001048 -0.001294 0.000432 -In 1.46972 7.31969 16.08938 -0.001294 -0.001048 0.000432 -In 10.23818 1.46983 1.46983 0.000735 -0.00025 -0.00025 -In 1.46983 10.23818 1.46983 -0.00025 0.000735 -0.00025 -In 1.46983 1.46983 10.23818 -0.00025 -0.00025 0.000735 -In 16.09659 16.09659 4.39101 -0.000945 -0.000945 0.000539 -In 16.09659 4.39101 16.09659 -0.000945 0.000539 -0.000945 -In 16.09526 13.16549 1.45974 -0.000543 -0.000395 0.001114 -In 4.39101 16.09659 16.09659 0.000539 -0.000945 -0.000945 -In 13.16549 16.09526 1.45974 -0.000395 -0.000543 0.001114 -In 16.09526 1.45974 13.16549 -0.000543 0.001114 -0.000395 -In 13.16549 1.45974 16.09526 -0.000395 0.001114 -0.000543 -In 1.45974 16.09526 13.16549 0.001114 -0.000543 -0.000395 -In 1.45974 13.16549 16.09526 0.001114 -0.000395 -0.000543 -In 4.3923 1.46274 1.46274 -0.000449 0.000197 0.000197 -In 1.46274 4.3923 1.46274 0.000197 -0.000449 0.000197 -In 1.46274 1.46274 4.3923 0.000197 0.000197 -0.000449 -In 16.09349 16.09349 16.09349 -0.000723 -0.000723 -0.000723 -In 16.09534 1.46236 1.46236 -0.000803 0.000801 0.000801 -In 1.46236 16.09534 1.46236 0.000801 -0.000803 0.000801 -In 1.46236 1.46236 16.09534 0.000801 0.000801 -0.000803 -P 11.6429 11.6429 8.78073 0.00062 0.00062 0.002863 -P 11.6429 8.78073 11.6429 0.00062 0.002863 0.00062 -P 8.78073 11.6429 11.6429 0.002863 0.00062 0.00062 -P 11.66198 8.77987 5.89562 -0.00099 -0.002923 0.001833 -P 11.66198 5.89562 8.77987 -0.00099 0.001833 -0.002923 -P 8.77987 11.66198 5.89562 -0.002923 -0.00099 0.001833 -P 8.77987 5.89562 11.66198 -0.002923 0.001833 -0.00099 -P 5.89562 11.66198 8.77987 0.001833 -0.00099 -0.002923 -P 5.89562 8.77987 11.66198 0.001833 -0.002923 -0.00099 -P 8.78448 5.90766 5.90766 0.001417 -0.000853 -0.000853 -P 5.90766 8.78448 5.90766 -0.000853 0.001417 -0.000853 -P 5.90766 5.90766 8.78448 -0.000853 -0.000853 0.001417 -P 14.62317 8.77791 8.77791 0.00346 8.6e-5 8.6e-5 -P 8.77791 14.62317 8.77791 8.6e-5 0.00346 8.6e-5 -P 8.77791 8.77791 14.62317 8.6e-5 8.6e-5 0.00346 -P 8.77962 8.77962 2.93213 -0.00088 -0.00088 -0.003574 -P 8.77962 2.93213 8.77962 -0.00088 -0.003574 -0.00088 -P 2.93213 8.77962 8.77962 -0.003574 -0.00088 -0.00088 -P 14.6218 11.69616 11.69616 0.003446 0.001341 0.001341 -P 11.69616 14.6218 11.69616 0.001341 0.003446 0.001341 -P 11.69616 11.69616 14.6218 0.001341 0.001341 0.003446 -P 14.62924 11.7047 5.85353 0.00236 0.001748 -0.002044 -P 11.7047 14.62924 5.85353 0.001748 0.00236 -0.002044 -P 14.62924 5.85353 11.7047 0.00236 -0.002044 0.001748 -P 11.7047 5.85353 14.62924 0.001748 -0.002044 0.00236 -P 5.85353 14.62924 11.7047 -0.002044 0.00236 0.001748 -P 5.85353 11.7047 14.62924 -0.002044 0.001748 0.00236 -P 14.62683 5.8582 5.8582 0.002879 -0.001343 -0.001343 -P 11.70494 11.70494 2.92771 0.002199 0.002199 -0.002952 -P 11.70494 2.92771 11.70494 0.002199 -0.002952 0.002199 -P 5.8582 14.62683 5.8582 -0.001343 0.002879 -0.001343 -P 5.8582 5.8582 14.62683 -0.001343 -0.001343 0.002879 -P 2.92771 11.70494 11.70494 -0.002952 0.002199 0.002199 -P 11.69973 5.85845 2.93149 0.000325 -0.000981 -0.002584 -P 11.69973 2.93149 5.85845 0.000325 -0.002584 -0.000981 -P 5.85845 11.69973 2.93149 -0.000981 0.000325 -0.002584 -P 2.93149 11.69973 5.85845 -0.002584 0.000325 -0.000981 -P 5.85845 2.93149 11.69973 -0.000981 -0.002584 0.000325 -P 2.93149 5.85845 11.69973 -0.002584 -0.000981 0.000325 -P 5.85664 5.85664 2.93221 -0.001872 -0.001872 -0.002333 -P 5.85664 2.93221 5.85664 -0.001872 -0.002333 -0.001872 -P 2.93221 5.85664 5.85664 -0.002333 -0.001872 -0.001872 -P 14.60767 14.60767 8.78321 0.003499 0.003499 -0.001518 -P 14.60767 8.78321 14.60767 0.003499 -0.001518 0.003499 -P 8.78321 14.60767 14.60767 -0.001518 0.003499 0.003499 -P 14.61463 8.77579 2.94296 0.002657 0.001725 -0.003089 -P 14.61463 2.94296 8.77579 0.002657 -0.003089 0.001725 -P 8.77579 14.61463 2.94296 0.001725 0.002657 -0.003089 -P 8.77579 2.94296 14.61463 0.001725 -0.003089 0.002657 -P 2.94296 14.61463 8.77579 -0.003089 0.002657 0.001725 -P 2.94296 8.77579 14.61463 -0.003089 0.001725 0.002657 -P 8.78444 2.94633 2.94633 -0.001966 -0.002827 -0.002827 -P 2.94633 8.78444 2.94633 -0.002827 -0.001966 -0.002827 -P 2.94633 2.94633 8.78444 -0.002827 -0.002827 -0.001966 -P 17.55866 11.70373 8.77882 0.000447 0.000197 0.000102 -P 17.55866 8.77882 11.70373 0.000447 0.000102 0.000197 -P 11.70373 17.55866 8.77882 0.000197 0.000447 0.000102 -P 8.77882 17.55866 11.70373 0.000102 0.000447 0.000197 -P 11.70373 8.77882 17.55866 0.000197 0.000102 0.000447 -P 8.77882 11.70373 17.55866 0.000102 0.000197 0.000447 -P 17.55952 8.77921 5.85426 0.000371 -0.000172 -0.000397 -P 17.55952 5.85426 8.77921 0.000371 -0.000397 -0.000172 -P 8.77921 17.55952 5.85426 -0.000172 0.000371 -0.000397 -P 5.85426 17.55952 8.77921 -0.000397 0.000371 -0.000172 -P 8.77921 5.85426 17.55952 -0.000172 -0.000397 0.000371 -P 5.85426 8.77921 17.55952 -0.000397 -0.000172 0.000371 -P 14.62846 14.62846 14.62846 0.000698 0.000698 0.000698 -P 14.63291 14.63291 2.924 -0.001025 -0.001025 0.000867 -P 14.63291 2.924 14.63291 -0.001025 0.000867 -0.001025 -P 2.924 14.63291 14.63291 0.000867 -0.001025 -0.001025 -P 14.63127 2.9276 2.9276 -0.000127 -3.7e-5 -3.7e-5 -P 2.9276 14.63127 2.9276 -3.7e-5 -0.000127 -3.7e-5 -P 2.9276 2.9276 14.63127 -3.7e-5 -3.7e-5 -0.000127 -P 2.92711 2.92711 2.92711 3.7e-5 3.7e-5 3.7e-5 -P 17.55645 14.62823 11.70167 0.000132 0.00086 0.000656 -P 17.55645 11.70167 14.62823 0.000132 0.000656 0.00086 -P 14.62823 17.55645 11.70167 0.00086 0.000132 0.000656 -P 14.62823 11.70167 17.55645 0.00086 0.000656 0.000132 -P 11.70167 17.55645 14.62823 0.000656 0.000132 0.00086 -P 11.70167 14.62823 17.55645 0.000656 0.00086 0.000132 -P 17.56045 14.63024 5.85582 0.000297 0.000682 -0.000278 -P 14.63024 17.56045 5.85582 0.000682 0.000297 -0.000278 -P 17.56045 5.85582 14.63024 0.000297 -0.000278 0.000682 -P 14.63024 5.85582 17.56045 0.000682 -0.000278 0.000297 -P 17.55972 11.70245 2.92755 0.000545 0.000389 -0.000798 -P 5.85582 17.56045 14.63024 -0.000278 0.000297 0.000682 -P 5.85582 14.63024 17.56045 -0.000278 0.000682 0.000297 -P 11.70245 17.55972 2.92755 0.000389 0.000545 -0.000798 -P 17.55972 2.92755 11.70245 0.000545 -0.000798 0.000389 -P 11.70245 2.92755 17.55972 0.000389 -0.000798 0.000545 -P 17.56058 5.85683 2.92936 -0.000884 -0.000533 -0.001324 -P 2.92755 17.55972 11.70245 -0.000798 0.000545 0.000389 -P 17.56058 2.92936 5.85683 -0.000884 -0.001324 -0.000533 -P 2.92755 11.70245 17.55972 -0.000798 0.000389 0.000545 -P 5.85683 17.56058 2.92936 -0.000533 -0.000884 -0.001324 -P 2.92936 17.56058 5.85683 -0.001324 -0.000884 -0.000533 -P 5.85683 2.92936 17.56058 -0.000533 -0.001324 -0.000884 -P 2.92936 5.85683 17.56058 -0.001324 -0.000533 -0.000884 -P 17.55817 17.55817 8.78008 0.000152 0.000152 -0.000531 -P 17.55817 8.78008 17.55817 0.000152 -0.000531 0.000152 -P 8.78008 17.55817 17.55817 -0.000531 0.000152 0.000152 -P 17.55891 17.55891 14.63144 0.000104 0.000104 -0.000718 -P 17.55891 14.63144 17.55891 0.000104 -0.000718 0.000104 -P 14.63144 17.55891 17.55891 -0.000718 0.000104 0.000104 -P 17.56046 17.56046 2.92686 -0.000341 -0.000341 0.000467 -P 17.56046 2.92686 17.56046 -0.000341 0.000467 -0.000341 -P 2.92686 17.56046 17.56046 0.000467 -0.000341 -0.000341 diff --git a/examples/PACKAGES/pod/InP/XYZ/vv.xyz b/examples/PACKAGES/pod/InP/XYZ/vv.xyz deleted file mode 100644 index c7cf521501..0000000000 --- a/examples/PACKAGES/pod/InP/XYZ/vv.xyz +++ /dev/null @@ -1,4104 +0,0 @@ -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.82709205 stress="-14.36507 1.34647 1.34647 1.34647 -14.36507 1.34647 1.34647 1.34647 -14.36507" pbc="T T T" -In 9.97066 7.46499 7.46499 0.030591 -0.022959 -0.022959 -In 7.46499 9.97066 7.46499 -0.022959 0.030591 -0.022959 -In 7.46499 7.46499 9.97066 -0.022959 -0.022959 0.030591 -In 13.06171 10.30399 7.44768 -0.024455 0.049516 0.04078 -In 13.06171 7.44768 10.30399 -0.024455 0.04078 0.049516 -In 10.30399 13.06171 7.44768 0.049516 -0.024455 0.04078 -In 10.30399 7.44768 13.06171 0.049516 0.04078 -0.024455 -In 7.44768 13.06171 10.30399 0.04078 -0.024455 0.049516 -In 7.44768 10.30399 13.06171 0.04078 0.049516 -0.024455 -In 10.24187 10.24187 4.42573 0.003239 0.003239 0.008589 -In 10.24187 4.42573 10.24187 0.003239 0.008589 0.003239 -In 4.42573 10.24187 10.24187 0.008589 0.003239 0.003239 -In 7.29823 7.29823 4.37487 0.011267 0.011267 0.004471 -In 7.29823 4.37487 7.29823 0.011267 0.004471 0.011267 -In 4.37487 7.29823 7.29823 0.004471 0.011267 0.011267 -In 13.09378 13.09378 10.21458 -0.010885 -0.010885 -0.017229 -In 13.09378 10.21458 13.09378 -0.010885 -0.017229 -0.010885 -In 10.21458 13.09378 13.09378 -0.017229 -0.010885 -0.010885 -In 13.10096 7.34178 4.46752 -0.006085 0.020622 0.011068 -In 13.10096 4.46752 7.34178 -0.006085 0.011068 0.020622 -In 7.34178 13.10096 4.46752 0.020622 -0.006085 0.011068 -In 4.46752 13.10096 7.34178 0.011068 -0.006085 0.020622 -In 7.34178 4.46752 13.10096 0.020622 0.011068 -0.006085 -In 4.46752 7.34178 13.10096 0.011068 0.020622 -0.006085 -In 10.2413 4.41495 4.41495 -0.010976 -0.00086 -0.00086 -In 4.41495 10.2413 4.41495 -0.00086 -0.010976 -0.00086 -In 4.41495 4.41495 10.2413 -0.00086 -0.00086 -0.010976 -In 16.07724 10.25409 10.25409 -0.003391 0.005937 0.005937 -In 10.25409 16.07724 10.25409 0.005937 -0.003391 0.005937 -In 10.25409 10.25409 16.07724 0.005937 0.005937 -0.003391 -In 16.07495 7.33489 7.33489 -0.003211 0.024037 0.024037 -In 13.16365 13.16365 4.41674 0.008775 0.008775 0.007163 -In 13.16365 4.41674 13.16365 0.008775 0.007163 0.008775 -In 7.33489 16.07495 7.33489 0.024037 -0.003211 0.024037 -In 7.33489 7.33489 16.07495 0.024037 0.024037 -0.003211 -In 4.41674 13.16365 13.16365 0.007163 0.008775 0.008775 -In 10.23888 7.33049 1.46522 0.004809 0.001572 -0.002082 -In 7.33049 10.23888 1.46522 0.001572 0.004809 -0.002082 -In 10.23888 1.46522 7.33049 0.004809 -0.002082 0.001572 -In 7.33049 1.46522 10.23888 0.001572 -0.002082 0.004809 -In 1.46522 10.23888 7.33049 -0.002082 0.004809 0.001572 -In 1.46522 7.33049 10.23888 -0.002082 0.001572 0.004809 -In 4.38152 4.38152 4.38152 0.006455 0.006455 0.006455 -In 16.07639 13.15793 7.32871 -0.00023 0.010602 0.001167 -In 13.15793 16.07639 7.32871 0.010602 -0.00023 0.001167 -In 16.07639 7.32871 13.15793 -0.00023 0.001167 0.010602 -In 13.15793 7.32871 16.07639 0.010602 0.001167 -0.00023 -In 7.32871 16.07639 13.15793 0.001167 -0.00023 0.010602 -In 7.32871 13.15793 16.07639 0.001167 0.010602 -0.00023 -In 16.06769 10.2434 4.42178 -0.004584 0.026381 0.011638 -In 16.06769 4.42178 10.2434 -0.004584 0.011638 0.026381 -In 10.2434 16.06769 4.42178 0.026381 -0.004584 0.011638 -In 10.2434 4.42178 16.06769 0.026381 0.011638 -0.004584 -In 4.42178 16.06769 10.2434 0.011638 -0.004584 0.026381 -In 4.42178 10.2434 16.06769 0.011638 0.026381 -0.004584 -In 13.16297 10.24463 1.47271 0.007074 0.002183 0.001844 -In 10.24463 13.16297 1.47271 0.002183 0.007074 0.001844 -In 13.16297 1.47271 10.24463 0.007074 0.001844 0.002183 -In 10.24463 1.47271 13.16297 0.002183 0.001844 0.007074 -In 1.47271 13.16297 10.24463 0.001844 0.007074 0.002183 -In 1.47271 10.24463 13.16297 0.001844 0.002183 0.007074 -In 7.32007 4.38804 1.4502 0.015379 0.007895 0.002426 -In 7.32007 1.4502 4.38804 0.015379 0.002426 0.007895 -In 4.38804 7.32007 1.4502 0.007895 0.015379 0.002426 -In 4.38804 1.4502 7.32007 0.007895 0.002426 0.015379 -In 1.4502 7.32007 4.38804 0.002426 0.015379 0.007895 -In 1.4502 4.38804 7.32007 0.002426 0.007895 0.015379 -In 16.09704 13.17054 13.17054 0.004603 0.000424 0.000424 -In 13.17054 16.09704 13.17054 0.000424 0.004603 0.000424 -In 13.17054 13.17054 16.09704 0.000424 0.000424 0.004603 -In 16.07606 4.40034 4.40034 0.008229 0.005764 0.005764 -In 4.40034 16.07606 4.40034 0.005764 0.008229 0.005764 -In 4.40034 4.40034 16.07606 0.005764 0.005764 0.008229 -In 13.15875 4.40774 1.47185 0.007621 -0.000364 -0.001344 -In 13.15875 1.47185 4.40774 0.007621 -0.001344 -0.000364 -In 4.40774 13.15875 1.47185 -0.000364 0.007621 -0.001344 -In 1.47185 13.15875 4.40774 -0.001344 0.007621 -0.000364 -In 4.40774 1.47185 13.15875 -0.000364 -0.001344 0.007621 -In 1.47185 4.40774 13.15875 -0.001344 -0.000364 0.007621 -In 16.08313 16.08313 10.24899 0.001458 0.001458 -0.013305 -In 16.08313 10.24899 16.08313 0.001458 -0.013305 0.001458 -In 10.24899 16.08313 16.08313 -0.013305 0.001458 0.001458 -In 16.07205 7.33097 1.47552 0.004731 0.008103 0.003311 -In 16.07205 1.47552 7.33097 0.004731 0.003311 0.008103 -In 7.33097 16.07205 1.47552 0.008103 0.004731 0.003311 -In 1.47552 16.07205 7.33097 0.003311 0.004731 0.008103 -In 7.33097 1.47552 16.07205 0.008103 0.003311 0.004731 -In 1.47552 7.33097 16.07205 0.003311 0.008103 0.004731 -In 10.24122 1.46717 1.46717 0.009576 0.001374 0.001374 -In 1.46717 10.24122 1.46717 0.001374 0.009576 0.001374 -In 1.46717 1.46717 10.24122 0.001374 0.001374 0.009576 -In 16.09394 16.09394 4.40276 0.005639 0.005639 0.004257 -In 16.09394 4.40276 16.09394 0.005639 0.004257 0.005639 -In 16.10042 13.16687 1.47582 0.003614 0.006008 0.004585 -In 4.40276 16.09394 16.09394 0.004257 0.005639 0.005639 -In 13.16687 16.10042 1.47582 0.006008 0.003614 0.004585 -In 16.10042 1.47582 13.16687 0.003614 0.004585 0.006008 -In 13.16687 1.47582 16.10042 0.006008 0.004585 0.003614 -In 1.47582 16.10042 13.16687 0.004585 0.003614 0.006008 -In 1.47582 13.16687 16.10042 0.004585 0.006008 0.003614 -In 4.39602 1.45724 1.45724 0.005901 0.007779 0.007779 -In 1.45724 4.39602 1.45724 0.007779 0.005901 0.007779 -In 1.45724 1.45724 4.39602 0.007779 0.007779 0.005901 -In 16.10137 16.10137 16.10137 0.004803 0.004803 0.004803 -In 16.09229 1.46721 1.46721 0.008328 0.006329 0.006329 -In 1.46721 16.09229 1.46721 0.006329 0.008328 0.006329 -In 1.46721 1.46721 16.09229 0.006329 0.006329 0.008328 -P 11.50989 11.50989 9.05897 0.062552 0.062552 -0.105215 -P 11.50989 9.05897 11.50989 0.062552 -0.105215 0.062552 -P 9.05897 11.50989 11.50989 -0.105215 0.062552 0.062552 -P 11.61618 8.7907 5.97598 -0.002126 -0.020106 -0.016372 -P 11.61618 5.97598 8.7907 -0.002126 -0.016372 -0.020106 -P 8.7907 11.61618 5.97598 -0.020106 -0.002126 -0.016372 -P 8.7907 5.97598 11.61618 -0.020106 -0.016372 -0.002126 -P 5.97598 11.61618 8.7907 -0.016372 -0.002126 -0.020106 -P 5.97598 8.7907 11.61618 -0.016372 -0.020106 -0.002126 -P 8.75409 5.87481 5.87481 -0.00576 -0.0149 -0.0149 -P 5.87481 8.75409 5.87481 -0.0149 -0.00576 -0.0149 -P 5.87481 5.87481 8.75409 -0.0149 -0.0149 -0.00576 -P 14.60894 8.79674 8.79674 0.01056 -0.014831 -0.014831 -P 8.79674 14.60894 8.79674 -0.014831 0.01056 -0.014831 -P 8.79674 8.79674 14.60894 -0.014831 -0.014831 0.01056 -P 8.78061 8.78061 2.94161 -0.00443 -0.00443 0.000699 -P 8.78061 2.94161 8.78061 -0.00443 0.000699 -0.00443 -P 2.94161 8.78061 8.78061 0.000699 -0.00443 -0.00443 -P 14.62865 11.72122 11.72122 -0.004948 -0.007496 -0.007496 -P 11.72122 14.62865 11.72122 -0.007496 -0.004948 -0.007496 -P 11.72122 11.72122 14.62865 -0.007496 -0.007496 -0.004948 -P 14.58497 11.68596 5.90369 0.003566 -0.023406 -0.011566 -P 11.68596 14.58497 5.90369 -0.023406 0.003566 -0.011566 -P 14.58497 5.90369 11.68596 0.003566 -0.011566 -0.023406 -P 11.68596 5.90369 14.58497 -0.023406 -0.011566 0.003566 -P 5.90369 14.58497 11.68596 -0.011566 0.003566 -0.023406 -P 5.90369 11.68596 14.58497 -0.011566 -0.023406 0.003566 -P 14.61425 5.87088 5.87088 -0.002235 -0.0073 -0.0073 -P 11.70123 11.70123 2.94593 -0.008621 -0.008621 0.004674 -P 11.70123 2.94593 11.70123 -0.008621 0.004674 -0.008621 -P 5.87088 14.61425 5.87088 -0.0073 -0.002235 -0.0073 -P 5.87088 5.87088 14.61425 -0.0073 -0.0073 -0.002235 -P 2.94593 11.70123 11.70123 0.004674 -0.008621 -0.008621 -P 11.69771 5.873 2.94425 -0.004204 -0.002797 -0.003018 -P 11.69771 2.94425 5.873 -0.004204 -0.003018 -0.002797 -P 5.873 11.69771 2.94425 -0.002797 -0.004204 -0.003018 -P 2.94425 11.69771 5.873 -0.003018 -0.004204 -0.002797 -P 5.873 2.94425 11.69771 -0.002797 -0.003018 -0.004204 -P 2.94425 5.873 11.69771 -0.003018 -0.002797 -0.004204 -P 5.84187 5.84187 2.90788 -0.008555 -0.008555 -0.002858 -P 5.84187 2.90788 5.84187 -0.008555 -0.002858 -0.008555 -P 2.90788 5.84187 5.84187 -0.002858 -0.008555 -0.008555 -P 14.60792 14.60792 8.80037 -0.003456 -0.003456 0.015241 -P 14.60792 8.80037 14.60792 -0.003456 0.015241 -0.003456 -P 8.80037 14.60792 14.60792 0.015241 -0.003456 -0.003456 -P 14.59476 8.77711 2.96858 -0.002218 -0.011218 -0.008415 -P 14.59476 2.96858 8.77711 -0.002218 -0.008415 -0.011218 -P 8.77711 14.59476 2.96858 -0.011218 -0.002218 -0.008415 -P 8.77711 2.96858 14.59476 -0.011218 -0.008415 -0.002218 -P 2.96858 14.59476 8.77711 -0.008415 -0.002218 -0.011218 -P 2.96858 8.77711 14.59476 -0.008415 -0.011218 -0.002218 -P 8.78081 2.93888 2.93888 -0.004428 -0.004195 -0.004195 -P 2.93888 8.78081 2.93888 -0.004195 -0.004428 -0.004195 -P 2.93888 2.93888 8.78081 -0.004195 -0.004195 -0.004428 -P 17.56005 11.70589 8.78676 -0.001115 -0.005022 -0.001492 -P 17.56005 8.78676 11.70589 -0.001115 -0.001492 -0.005022 -P 11.70589 17.56005 8.78676 -0.005022 -0.001115 -0.001492 -P 8.78676 17.56005 11.70589 -0.001492 -0.001115 -0.005022 -P 11.70589 8.78676 17.56005 -0.005022 -0.001492 -0.001115 -P 8.78676 11.70589 17.56005 -0.001492 -0.005022 -0.001115 -P 17.55391 8.78336 5.86502 0.00614 -0.013002 -0.008135 -P 17.55391 5.86502 8.78336 0.00614 -0.008135 -0.013002 -P 8.78336 17.55391 5.86502 -0.013002 0.00614 -0.008135 -P 5.86502 17.55391 8.78336 -0.008135 0.00614 -0.013002 -P 8.78336 5.86502 17.55391 -0.013002 -0.008135 0.00614 -P 5.86502 8.78336 17.55391 -0.008135 -0.013002 0.00614 -P 14.64121 14.64121 14.64121 -0.000489 -0.000489 -0.000489 -P 14.62942 14.62942 2.94118 -0.009741 -0.009741 0.000437 -P 14.62942 2.94118 14.62942 -0.009741 0.000437 -0.009741 -P 2.94118 14.62942 14.62942 0.000437 -0.009741 -0.009741 -P 14.62304 2.9313 2.9313 -0.009716 -0.003212 -0.003212 -P 2.9313 14.62304 2.9313 -0.003212 -0.009716 -0.003212 -P 2.9313 2.9313 14.62304 -0.003212 -0.003212 -0.009716 -P 2.91891 2.91891 2.91891 -0.007227 -0.007227 -0.007227 -P 0.01051 14.63515 11.70802 -0.001724 -0.005121 -0.00311 -P 0.01051 11.70802 14.63515 -0.001724 -0.00311 -0.005121 -P 14.63515 0.01051 11.70802 -0.005121 -0.001724 -0.00311 -P 14.63515 11.70802 0.01051 -0.005121 -0.00311 -0.001724 -P 11.70802 0.01051 14.63515 -0.00311 -0.001724 -0.005121 -P 11.70802 14.63515 0.01051 -0.00311 -0.005121 -0.001724 -P 17.55703 14.62266 5.86578 -0.007316 -0.011747 0.001169 -P 14.62266 17.55703 5.86578 -0.011747 -0.007316 0.001169 -P 17.55703 5.86578 14.62266 -0.007316 0.001169 -0.011747 -P 14.62266 5.86578 17.55703 -0.011747 0.001169 -0.007316 -P 17.55609 11.69755 2.94832 -0.000744 -0.011199 -0.005718 -P 5.86578 17.55703 14.62266 0.001169 -0.007316 -0.011747 -P 5.86578 14.62266 17.55703 0.001169 -0.011747 -0.007316 -P 11.69755 17.55609 2.94832 -0.011199 -0.000744 -0.005718 -P 17.55609 2.94832 11.69755 -0.000744 -0.005718 -0.011199 -P 11.69755 2.94832 17.55609 -0.011199 -0.005718 -0.000744 -P 17.54664 5.85689 2.92589 -0.00659 -0.005671 -0.006736 -P 2.94832 17.55609 11.69755 -0.005718 -0.000744 -0.011199 -P 17.54664 2.92589 5.85689 -0.00659 -0.006736 -0.005671 -P 2.94832 11.69755 17.55609 -0.005718 -0.011199 -0.000744 -P 5.85689 17.54664 2.92589 -0.005671 -0.00659 -0.006736 -P 2.92589 17.54664 5.85689 -0.006736 -0.00659 -0.005671 -P 5.85689 2.92589 17.54664 -0.005671 -0.006736 -0.00659 -P 2.92589 5.85689 17.54664 -0.006736 -0.005671 -0.00659 -P 17.55636 17.55636 8.78127 -0.003338 -0.003338 0.001013 -P 17.55636 8.78127 17.55636 -0.003338 0.001013 -0.003338 -P 8.78127 17.55636 17.55636 0.001013 -0.003338 -0.003338 -P 0.00443 0.00443 14.63081 -0.003349 -0.003349 -0.006668 -P 0.00443 14.63081 0.00443 -0.003349 -0.006668 -0.003349 -P 14.63081 0.00443 0.00443 -0.006668 -0.003349 -0.003349 -P 17.55733 17.55733 2.92999 -0.00673 -0.00673 -0.006921 -P 17.55733 2.92999 17.55733 -0.00673 -0.006921 -0.00673 -P 2.92999 17.55733 17.55733 -0.006921 -0.00673 -0.00673 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83123572 stress="-14.31848 1.19938 1.19938 1.19938 -14.31848 1.19938 1.19938 1.19938 -14.31848" pbc="T T T" -In 9.97213 7.46388 7.46388 0.021349 -0.023858 -0.023858 -In 7.46388 9.97213 7.46388 -0.023858 0.021349 -0.023858 -In 7.46388 7.46388 9.97213 -0.023858 -0.023858 0.021349 -In 13.06053 10.30638 7.44965 -0.004182 0.021992 0.010448 -In 13.06053 7.44965 10.30638 -0.004182 0.010448 0.021992 -In 10.30638 13.06053 7.44965 0.021992 -0.004182 0.010448 -In 10.30638 7.44965 13.06053 0.021992 0.010448 -0.004182 -In 7.44965 13.06053 10.30638 0.010448 -0.004182 0.021992 -In 7.44965 10.30638 13.06053 0.010448 0.021992 -0.004182 -In 10.24202 10.24202 4.42615 -0.001379 -0.001379 0.005553 -In 10.24202 4.42615 10.24202 -0.001379 0.005553 -0.001379 -In 4.42615 10.24202 10.24202 0.005553 -0.001379 -0.001379 -In 7.29877 7.29877 4.37509 0.004125 0.004125 -0.000918 -In 7.29877 4.37509 7.29877 0.004125 -0.000918 0.004125 -In 4.37509 7.29877 7.29877 -0.000918 0.004125 0.004125 -In 13.09326 13.09326 10.21375 -0.000407 -0.000407 -0.00784 -In 13.09326 10.21375 13.09326 -0.000407 -0.00784 -0.000407 -In 10.21375 13.09326 13.09326 -0.00784 -0.000407 -0.000407 -In 13.10066 7.34278 4.46805 -0.002076 0.008322 0.003918 -In 13.10066 4.46805 7.34278 -0.002076 0.003918 0.008322 -In 7.34278 13.10066 4.46805 0.008322 -0.002076 0.003918 -In 4.46805 13.10066 7.34278 0.003918 -0.002076 0.008322 -In 7.34278 4.46805 13.10066 0.008322 0.003918 -0.002076 -In 4.46805 7.34278 13.10066 0.003918 0.008322 -0.002076 -In 10.24077 4.41491 4.41491 -0.005911 -0.003761 -0.003761 -In 4.41491 10.24077 4.41491 -0.003761 -0.005911 -0.003761 -In 4.41491 4.41491 10.24077 -0.003761 -0.003761 -0.005911 -In 16.07708 10.25437 10.25437 -0.002721 8.6e-5 8.6e-5 -In 10.25437 16.07708 10.25437 8.6e-5 -0.002721 8.6e-5 -In 10.25437 10.25437 16.07708 8.6e-5 8.6e-5 -0.002721 -In 16.07479 7.33605 7.33605 -0.000609 0.009003 0.009003 -In 13.16408 13.16408 4.41709 0.002032 0.002032 0.007159 -In 13.16408 4.41709 13.16408 0.002032 0.007159 0.002032 -In 7.33605 16.07479 7.33605 0.009003 -0.000609 0.009003 -In 7.33605 7.33605 16.07479 0.009003 0.009003 -0.000609 -In 4.41709 13.16408 13.16408 0.007159 0.002032 0.002032 -In 10.23911 7.33056 1.46512 0.000662 -0.00124 -0.001559 -In 7.33056 10.23911 1.46512 -0.00124 0.000662 -0.001559 -In 10.23911 1.46512 7.33056 0.000662 -0.001559 -0.00124 -In 7.33056 1.46512 10.23911 -0.00124 -0.001559 0.000662 -In 1.46512 10.23911 7.33056 -0.001559 0.000662 -0.00124 -In 1.46512 7.33056 10.23911 -0.001559 -0.00124 0.000662 -In 4.38183 4.38183 4.38183 0.001739 0.001739 0.001739 -In 16.07638 13.15844 7.32877 -0.00516 0.00228 0.001101 -In 13.15844 16.07638 7.32877 0.00228 -0.00516 0.001101 -In 16.07638 7.32877 13.15844 -0.00516 0.001101 0.00228 -In 13.15844 7.32877 16.07638 0.00228 0.001101 -0.00516 -In 7.32877 16.07638 13.15844 0.001101 -0.00516 0.00228 -In 7.32877 13.15844 16.07638 0.001101 0.00228 -0.00516 -In 16.06747 10.24468 4.42234 -0.001311 0.009642 0.003799 -In 16.06747 4.42234 10.24468 -0.001311 0.003799 0.009642 -In 10.24468 16.06747 4.42234 0.009642 -0.001311 0.003799 -In 10.24468 4.42234 16.06747 0.009642 0.003799 -0.001311 -In 4.42234 16.06747 10.24468 0.003799 -0.001311 0.009642 -In 4.42234 10.24468 16.06747 0.003799 0.009642 -0.001311 -In 13.16332 10.24473 1.4728 0.002167 -0.000119 0.002042 -In 10.24473 13.16332 1.4728 -0.000119 0.002167 0.002042 -In 13.16332 1.4728 10.24473 0.002167 0.002042 -0.000119 -In 10.24473 1.4728 13.16332 -0.000119 0.002042 0.002167 -In 1.4728 13.16332 10.24473 0.002042 0.002167 -0.000119 -In 1.4728 10.24473 13.16332 0.002042 -0.000119 0.002167 -In 7.32082 4.38842 1.45032 0.005067 0.001979 0.001352 -In 7.32082 1.45032 4.38842 0.005067 0.001352 0.001979 -In 4.38842 7.32082 1.45032 0.001979 0.005067 0.001352 -In 4.38842 1.45032 7.32082 0.001979 0.001352 0.005067 -In 1.45032 7.32082 4.38842 0.001352 0.005067 0.001979 -In 1.45032 4.38842 7.32082 0.001352 0.001979 0.005067 -In 16.09726 13.17056 13.17056 0.000702 -0.00102 -0.00102 -In 13.17056 16.09726 13.17056 -0.00102 0.000702 -0.00102 -In 13.17056 13.17056 16.09726 -0.00102 -0.00102 0.000702 -In 16.07646 4.40062 4.40062 0.002556 0.002378 0.002378 -In 4.40062 16.07646 4.40062 0.002378 0.002556 0.002378 -In 4.40062 4.40062 16.07646 0.002378 0.002378 0.002556 -In 13.15912 4.40772 1.47178 0.00109 -0.000636 -0.001746 -In 13.15912 1.47178 4.40772 0.00109 -0.001746 -0.000636 -In 4.40772 13.15912 1.47178 -0.000636 0.00109 -0.001746 -In 1.47178 13.15912 4.40772 -0.001746 0.00109 -0.000636 -In 4.40772 1.47178 13.15912 -0.000636 -0.001746 0.00109 -In 1.47178 4.40772 13.15912 -0.001746 -0.000636 0.00109 -In 16.0832 16.0832 10.24835 0.000845 0.000845 -0.006783 -In 16.0832 10.24835 16.0832 0.000845 -0.006783 0.000845 -In 10.24835 16.0832 16.0832 -0.006783 0.000845 0.000845 -In 16.07228 7.33136 1.47568 0.001616 0.002782 -0.000431 -In 16.07228 1.47568 7.33136 0.001616 -0.000431 0.002782 -In 7.33136 16.07228 1.47568 0.002782 0.001616 -0.000431 -In 1.47568 16.07228 7.33136 -0.000431 0.001616 0.002782 -In 7.33136 1.47568 16.07228 0.002782 -0.000431 0.001616 -In 1.47568 7.33136 16.07228 -0.000431 0.002782 0.001616 -In 10.24168 1.46724 1.46724 0.003345 0.000365 0.000365 -In 1.46724 10.24168 1.46724 0.000365 0.003345 0.000365 -In 1.46724 1.46724 10.24168 0.000365 0.000365 0.003345 -In 16.09421 16.09421 4.40297 0.000945 0.000945 0.002701 -In 16.09421 4.40297 16.09421 0.000945 0.002701 0.000945 -In 16.10059 13.16716 1.47604 0.001026 0.001292 0.0026 -In 4.40297 16.09421 16.09421 0.002701 0.000945 0.000945 -In 13.16716 16.10059 1.47604 0.001292 0.001026 0.0026 -In 16.10059 1.47604 13.16716 0.001026 0.0026 0.001292 -In 13.16716 1.47604 16.10059 0.001292 0.0026 0.001026 -In 1.47604 16.10059 13.16716 0.0026 0.001026 0.001292 -In 1.47604 13.16716 16.10059 0.0026 0.001292 0.001026 -In 4.39631 1.45761 1.45761 0.002381 0.002678 0.002678 -In 1.45761 4.39631 1.45761 0.002678 0.002381 0.002678 -In 1.45761 1.45761 4.39631 0.002678 0.002678 0.002381 -In 16.1016 16.1016 16.1016 0.0026 0.0026 0.0026 -In 16.09269 1.46752 1.46752 0.001877 0.003141 0.003141 -In 1.46752 16.09269 1.46752 0.003141 0.001877 0.003141 -In 1.46752 1.46752 16.09269 0.003141 0.003141 0.001877 -P 11.51291 11.51291 9.05389 0.046409 0.046409 -0.069147 -P 11.51291 9.05389 11.51291 0.046409 -0.069147 0.046409 -P 9.05389 11.51291 11.51291 -0.069147 0.046409 0.046409 -P 11.61607 8.78973 5.97519 0.00385 -0.001947 -0.002551 -P 11.61607 5.97519 8.78973 0.00385 -0.002551 -0.001947 -P 8.78973 11.61607 5.97519 -0.001947 0.00385 -0.002551 -P 8.78973 5.97519 11.61607 -0.001947 -0.002551 0.00385 -P 5.97519 11.61607 8.78973 -0.002551 0.00385 -0.001947 -P 5.97519 8.78973 11.61607 -0.002551 -0.001947 0.00385 -P 8.75381 5.8741 5.8741 -0.005752 -0.009675 -0.009675 -P 5.8741 8.75381 5.8741 -0.009675 -0.005752 -0.009675 -P 5.8741 5.8741 8.75381 -0.009675 -0.009675 -0.005752 -P 14.60945 8.79603 8.79603 -0.005786 -0.001317 -0.001317 -P 8.79603 14.60945 8.79603 -0.001317 -0.005786 -0.001317 -P 8.79603 8.79603 14.60945 -0.001317 -0.001317 -0.005786 -P 8.7804 8.7804 2.94164 -3.7e-5 -3.7e-5 -0.001222 -P 8.7804 2.94164 8.7804 -3.7e-5 -0.001222 -3.7e-5 -P 2.94164 8.7804 8.7804 -0.001222 -3.7e-5 -3.7e-5 -P 14.62841 11.72086 11.72086 -0.009945 -0.004429 -0.004429 -P 11.72086 14.62841 11.72086 -0.004429 -0.009945 -0.004429 -P 11.72086 11.72086 14.62841 -0.004429 -0.004429 -0.009945 -P 14.58514 11.68483 5.90313 6.0e-5 -0.010142 -0.001653 -P 11.68483 14.58514 5.90313 -0.010142 6.0e-5 -0.001653 -P 14.58514 5.90313 11.68483 6.0e-5 -0.001653 -0.010142 -P 11.68483 5.90313 14.58514 -0.010142 -0.001653 6.0e-5 -P 5.90313 14.58514 11.68483 -0.001653 6.0e-5 -0.010142 -P 5.90313 11.68483 14.58514 -0.001653 -0.010142 6.0e-5 -P 14.61414 5.87053 5.87053 -0.000668 0.000264 0.000264 -P 11.70082 11.70082 2.94616 -0.003013 -0.003013 0.004433 -P 11.70082 2.94616 11.70082 -0.003013 0.004433 -0.003013 -P 5.87053 14.61414 5.87053 0.000264 -0.000668 0.000264 -P 5.87053 5.87053 14.61414 0.000264 0.000264 -0.000668 -P 2.94616 11.70082 11.70082 0.004433 -0.003013 -0.003013 -P 11.69751 5.87287 2.9441 -0.000847 -0.001458 0.000146 -P 11.69751 2.9441 5.87287 -0.000847 0.000146 -0.001458 -P 5.87287 11.69751 2.9441 -0.001458 -0.000847 0.000146 -P 2.9441 11.69751 5.87287 0.000146 -0.000847 -0.001458 -P 5.87287 2.9441 11.69751 -0.001458 0.000146 -0.000847 -P 2.9441 5.87287 11.69751 0.000146 -0.001458 -0.000847 -P 5.84146 5.84146 2.90774 -0.002282 -0.002282 -0.000793 -P 5.84146 2.90774 5.84146 -0.002282 -0.000793 -0.002282 -P 2.90774 5.84146 5.84146 -0.000793 -0.002282 -0.002282 -P 14.60775 14.60775 8.8011 -0.002209 -0.002209 0.008993 -P 14.60775 8.8011 14.60775 -0.002209 0.008993 -0.002209 -P 8.8011 14.60775 14.60775 0.008993 -0.002209 -0.002209 -P 14.59465 8.77657 2.96817 0.001933 -0.00284 -0.001607 -P 14.59465 2.96817 8.77657 0.001933 -0.001607 -0.00284 -P 8.77657 14.59465 2.96817 -0.00284 0.001933 -0.001607 -P 8.77657 2.96817 14.59465 -0.00284 -0.001607 0.001933 -P 2.96817 14.59465 8.77657 -0.001607 0.001933 -0.00284 -P 2.96817 8.77657 14.59465 -0.001607 -0.00284 0.001933 -P 8.7806 2.93868 2.93868 -0.001631 -0.004726 -0.004726 -P 2.93868 8.7806 2.93868 -0.004726 -0.001631 -0.004726 -P 2.93868 2.93868 8.7806 -0.004726 -0.004726 -0.001631 -P 17.56 11.70565 8.78669 -0.001895 -0.000727 0.000347 -P 17.56 8.78669 11.70565 -0.001895 0.000347 -0.000727 -P 11.70565 17.56 8.78669 -0.000727 -0.001895 0.000347 -P 8.78669 17.56 11.70565 0.000347 -0.001895 -0.000727 -P 11.70565 8.78669 17.56 -0.000727 0.000347 -0.001895 -P 8.78669 11.70565 17.56 0.000347 -0.000727 -0.001895 -P 17.5542 8.78273 5.86462 7.6e-5 -0.00328 -0.003808 -P 17.5542 5.86462 8.78273 7.6e-5 -0.003808 -0.00328 -P 8.78273 17.5542 5.86462 -0.00328 7.6e-5 -0.003808 -P 5.86462 17.5542 8.78273 -0.003808 7.6e-5 -0.00328 -P 8.78273 5.86462 17.5542 -0.00328 -0.003808 7.6e-5 -P 5.86462 8.78273 17.5542 -0.003808 -0.00328 7.6e-5 -P 14.64119 14.64119 14.64119 -0.000198 -0.000198 -0.000198 -P 14.62895 14.62895 2.9412 -0.002977 -0.002977 0.001484 -P 14.62895 2.9412 14.62895 -0.002977 0.001484 -0.002977 -P 2.9412 14.62895 14.62895 0.001484 -0.002977 -0.002977 -P 14.62257 2.93115 2.93115 -0.002187 -0.000717 -0.000717 -P 2.93115 14.62257 2.93115 -0.000717 -0.002187 -0.000717 -P 2.93115 2.93115 14.62257 -0.000717 -0.000717 -0.002187 -P 2.91856 2.91856 2.91856 -0.002148 -0.002148 -0.002148 -P 0.01043 14.6349 11.70787 -0.001479 -0.000147 -0.001768 -P 0.01043 11.70787 14.6349 -0.001479 -0.001768 -0.000147 -P 14.6349 0.01043 11.70787 -0.000147 -0.001479 -0.001768 -P 14.6349 11.70787 0.01043 -0.000147 -0.001768 -0.001479 -P 11.70787 0.01043 14.6349 -0.001768 -0.001479 -0.000147 -P 11.70787 14.6349 0.01043 -0.001768 -0.000147 -0.001479 -P 17.55668 14.6221 5.86583 -0.003095 -0.003491 0.001633 -P 14.6221 17.55668 5.86583 -0.003491 -0.003095 0.001633 -P 17.55668 5.86583 14.6221 -0.003095 0.001633 -0.003491 -P 14.6221 5.86583 17.55668 -0.003491 0.001633 -0.003095 -P 17.55605 11.69701 2.94805 -0.000113 -0.003964 -0.003159 -P 5.86583 17.55668 14.6221 0.001633 -0.003095 -0.003491 -P 5.86583 14.6221 17.55668 0.001633 -0.003491 -0.003095 -P 11.69701 17.55605 2.94805 -0.003964 -0.000113 -0.003159 -P 17.55605 2.94805 11.69701 -0.000113 -0.003159 -0.003964 -P 11.69701 2.94805 17.55605 -0.003964 -0.003159 -0.000113 -P 17.54632 5.85662 2.92557 -0.001201 -0.000384 -0.002749 -P 2.94805 17.55605 11.69701 -0.003159 -0.000113 -0.003964 -P 17.54632 2.92557 5.85662 -0.001201 -0.002749 -0.000384 -P 2.94805 11.69701 17.55605 -0.003159 -0.003964 -0.000113 -P 5.85662 17.54632 2.92557 -0.000384 -0.001201 -0.002749 -P 2.92557 17.54632 5.85662 -0.002749 -0.001201 -0.000384 -P 5.85662 2.92557 17.54632 -0.000384 -0.002749 -0.001201 -P 2.92557 5.85662 17.54632 -0.002749 -0.000384 -0.001201 -P 17.5562 17.5562 8.78132 5.4e-5 5.4e-5 0.001237 -P 17.5562 8.78132 17.5562 5.4e-5 0.001237 5.4e-5 -P 8.78132 17.5562 17.5562 0.001237 5.4e-5 5.4e-5 -P 0.00427 0.00427 14.63049 6.9e-5 6.9e-5 -0.001244 -P 0.00427 14.63049 0.00427 6.9e-5 -0.001244 6.9e-5 -P 14.63049 0.00427 0.00427 -0.001244 6.9e-5 6.9e-5 -P 17.55701 17.55701 2.92965 -0.00163 -0.00163 -0.001432 -P 17.55701 2.92965 17.55701 -0.00163 -0.001432 -0.00163 -P 2.92965 17.55701 17.55701 -0.001432 -0.00163 -0.00163 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83217247 stress="-14.27944 1.05693 1.05693 1.05693 -14.27944 1.05693 1.05693 1.05693 -14.27944" pbc="T T T" -In 9.97356 7.46281 7.46281 0.012962 -0.024817 -0.024817 -In 7.46281 9.97356 7.46281 -0.024817 0.012962 -0.024817 -In 7.46281 7.46281 9.97356 -0.024817 -0.024817 0.012962 -In 13.05939 10.3087 7.45155 0.016149 -0.005138 -0.019415 -In 13.05939 7.45155 10.3087 0.016149 -0.019415 -0.005138 -In 10.3087 13.05939 7.45155 -0.005138 0.016149 -0.019415 -In 10.3087 7.45155 13.05939 -0.005138 -0.019415 0.016149 -In 7.45155 13.05939 10.3087 -0.019415 0.016149 -0.005138 -In 7.45155 10.3087 13.05939 -0.019415 -0.005138 0.016149 -In 10.24218 10.24218 4.42655 -0.005777 -0.005777 0.002842 -In 10.24218 4.42655 10.24218 -0.005777 0.002842 -0.005777 -In 4.42655 10.24218 10.24218 0.002842 -0.005777 -0.005777 -In 7.2993 7.2993 4.3753 -0.002739 -0.002739 -0.005937 -In 7.2993 4.3753 7.2993 -0.002739 -0.005937 -0.002739 -In 4.3753 7.2993 7.2993 -0.005937 -0.002739 -0.002739 -In 13.09275 13.09275 10.21295 0.009709 0.009709 0.001386 -In 13.09275 10.21295 13.09275 0.009709 0.001386 0.009709 -In 10.21295 13.09275 13.09275 0.001386 0.009709 0.009709 -In 13.10038 7.34374 4.46857 0.001807 -0.003387 -0.00289 -In 13.10038 4.46857 7.34374 0.001807 -0.00289 -0.003387 -In 7.34374 13.10038 4.46857 -0.003387 0.001807 -0.00289 -In 4.46857 13.10038 7.34374 -0.00289 0.001807 -0.003387 -In 7.34374 4.46857 13.10038 -0.003387 -0.00289 0.001807 -In 4.46857 7.34374 13.10038 -0.00289 -0.003387 0.001807 -In 10.24026 4.41487 4.41487 -0.00093 -0.006538 -0.006538 -In 4.41487 10.24026 4.41487 -0.006538 -0.00093 -0.006538 -In 4.41487 4.41487 10.24026 -0.006538 -0.006538 -0.00093 -In 16.07692 10.25465 10.25465 -0.002288 -0.005418 -0.005418 -In 10.25465 16.07692 10.25465 -0.005418 -0.002288 -0.005418 -In 10.25465 10.25465 16.07692 -0.005418 -0.005418 -0.002288 -In 16.07464 7.33718 7.33718 0.001846 -0.005217 -0.005217 -In 13.16449 13.16449 4.41742 -0.004514 -0.004514 0.007288 -In 13.16449 4.41742 13.16449 -0.004514 0.007288 -0.004514 -In 7.33718 16.07464 7.33718 -0.005217 0.001846 -0.005217 -In 7.33718 7.33718 16.07464 -0.005217 -0.005217 0.001846 -In 4.41742 13.16449 13.16449 0.007288 -0.004514 -0.004514 -In 10.23934 7.33064 1.46502 -0.003229 -0.003912 -0.001121 -In 7.33064 10.23934 1.46502 -0.003912 -0.003229 -0.001121 -In 10.23934 1.46502 7.33064 -0.003229 -0.001121 -0.003912 -In 7.33064 1.46502 10.23934 -0.003912 -0.001121 -0.003229 -In 1.46502 10.23934 7.33064 -0.001121 -0.003229 -0.003912 -In 1.46502 7.33064 10.23934 -0.001121 -0.003912 -0.003229 -In 4.38213 4.38213 4.38213 -0.002895 -0.002895 -0.002895 -In 16.07637 13.15894 7.32882 -0.010023 -0.005612 0.001059 -In 13.15894 16.07637 7.32882 -0.005612 -0.010023 0.001059 -In 16.07637 7.32882 13.15894 -0.010023 0.001059 -0.005612 -In 13.15894 7.32882 16.07637 -0.005612 0.001059 -0.010023 -In 7.32882 16.07637 13.15894 0.001059 -0.010023 -0.005612 -In 7.32882 13.15894 16.07637 0.001059 -0.005612 -0.010023 -In 16.06726 10.24591 4.42289 0.001758 -0.006282 -0.003642 -In 16.06726 4.42289 10.24591 0.001758 -0.003642 -0.006282 -In 10.24591 16.06726 4.42289 -0.006282 0.001758 -0.003642 -In 10.24591 4.42289 16.06726 -0.006282 -0.003642 0.001758 -In 4.42289 16.06726 10.24591 -0.003642 0.001758 -0.006282 -In 4.42289 10.24591 16.06726 -0.003642 -0.006282 0.001758 -In 13.16365 10.24483 1.47288 -0.002529 -0.002325 0.002229 -In 10.24483 13.16365 1.47288 -0.002325 -0.002529 0.002229 -In 13.16365 1.47288 10.24483 -0.002529 0.002229 -0.002325 -In 10.24483 1.47288 13.16365 -0.002325 0.002229 -0.002529 -In 1.47288 13.16365 10.24483 0.002229 -0.002529 -0.002325 -In 1.47288 10.24483 13.16365 0.002229 -0.002325 -0.002529 -In 7.32153 4.38879 1.45043 -0.004769 -0.003601 0.000342 -In 7.32153 1.45043 4.38879 -0.004769 0.000342 -0.003601 -In 4.38879 7.32153 1.45043 -0.003601 -0.004769 0.000342 -In 4.38879 1.45043 7.32153 -0.003601 0.000342 -0.004769 -In 1.45043 7.32153 4.38879 0.000342 -0.004769 -0.003601 -In 1.45043 4.38879 7.32153 0.000342 -0.003601 -0.004769 -In 16.09748 13.17058 13.17058 -0.002964 -0.002426 -0.002426 -In 13.17058 16.09748 13.17058 -0.002426 -0.002964 -0.002426 -In 13.17058 13.17058 16.09748 -0.002426 -0.002426 -0.002964 -In 16.07684 4.40089 4.40089 -0.00302 -0.00086 -0.00086 -In 4.40089 16.07684 4.40089 -0.00086 -0.00302 -0.00086 -In 4.40089 4.40089 16.07684 -0.00086 -0.00086 -0.00302 -In 13.15947 4.40771 1.47172 -0.004856 -0.000851 -0.002213 -In 13.15947 1.47172 4.40771 -0.004856 -0.002213 -0.000851 -In 4.40771 13.15947 1.47172 -0.000851 -0.004856 -0.002213 -In 1.47172 13.15947 4.40771 -0.002213 -0.004856 -0.000851 -In 4.40771 1.47172 13.15947 -0.000851 -0.002213 -0.004856 -In 1.47172 4.40771 13.15947 -0.002213 -0.000851 -0.004856 -In 16.08327 16.08327 10.24772 0.000124 0.000124 -0.000735 -In 16.08327 10.24772 16.08327 0.000124 -0.000735 0.000124 -In 10.24772 16.08327 16.08327 -0.000735 0.000124 0.000124 -In 16.0725 7.33174 1.47583 -0.001437 -0.002333 -0.004055 -In 16.0725 1.47583 7.33174 -0.001437 -0.004055 -0.002333 -In 7.33174 16.0725 1.47583 -0.002333 -0.001437 -0.004055 -In 1.47583 16.0725 7.33174 -0.004055 -0.001437 -0.002333 -In 7.33174 1.47583 16.0725 -0.002333 -0.004055 -0.001437 -In 1.47583 7.33174 16.0725 -0.004055 -0.002333 -0.001437 -In 10.24213 1.4673 1.4673 -0.002631 -0.000655 -0.000655 -In 1.4673 10.24213 1.4673 -0.000655 -0.002631 -0.000655 -In 1.4673 1.4673 10.24213 -0.000655 -0.000655 -0.002631 -In 16.09448 16.09448 4.40317 -0.003476 -0.003476 0.001516 -In 16.09448 4.40317 16.09448 -0.003476 0.001516 -0.003476 -In 16.10076 13.16744 1.47625 -0.001535 -0.003215 0.00067 -In 4.40317 16.09448 16.09448 0.001516 -0.003476 -0.003476 -In 13.16744 16.10076 1.47625 -0.003215 -0.001535 0.00067 -In 16.10076 1.47625 13.16744 -0.001535 0.00067 -0.003215 -In 13.16744 1.47625 16.10076 -0.003215 0.00067 -0.001535 -In 1.47625 16.10076 13.16744 0.00067 -0.001535 -0.003215 -In 1.47625 13.16744 16.10076 0.00067 -0.003215 -0.001535 -In 4.39659 1.45798 1.45798 -0.001076 -0.002366 -0.002366 -In 1.45798 4.39659 1.45798 -0.002366 -0.001076 -0.002366 -In 1.45798 1.45798 4.39659 -0.002366 -0.002366 -0.001076 -In 16.10182 16.10182 16.10182 0.000436 0.000436 0.000436 -In 16.09308 1.46781 1.46781 -0.004416 5.0e-5 5.0e-5 -In 1.46781 16.09308 1.46781 5.0e-5 -0.004416 5.0e-5 -In 1.46781 1.46781 16.09308 5.0e-5 5.0e-5 -0.004416 -P 11.51583 11.51583 9.04897 0.030443 0.030443 -0.032686 -P 11.51583 9.04897 11.51583 0.030443 -0.032686 0.030443 -P 9.04897 11.51583 11.51583 -0.032686 0.030443 0.030443 -P 11.61597 8.78879 5.97442 0.00942 0.015598 0.010756 -P 11.61597 5.97442 8.78879 0.00942 0.010756 0.015598 -P 8.78879 11.61597 5.97442 0.015598 0.00942 0.010756 -P 8.78879 5.97442 11.61597 0.015598 0.010756 0.00942 -P 5.97442 11.61597 8.78879 0.010756 0.00942 0.015598 -P 5.97442 8.78879 11.61597 0.010756 0.015598 0.00942 -P 8.75354 5.8734 5.8734 -0.005797 -0.004664 -0.004664 -P 5.8734 8.75354 5.8734 -0.004664 -0.005797 -0.004664 -P 5.8734 5.8734 8.75354 -0.004664 -0.004664 -0.005797 -P 14.60994 8.79533 8.79533 -0.021884 0.011918 0.011918 -P 8.79533 14.60994 8.79533 0.011918 -0.021884 0.011918 -P 8.79533 8.79533 14.60994 0.011918 0.011918 -0.021884 -P 8.78019 8.78019 2.94168 0.004186 0.004186 -0.003134 -P 8.78019 2.94168 8.78019 0.004186 -0.003134 0.004186 -P 2.94168 8.78019 8.78019 -0.003134 0.004186 0.004186 -P 14.62818 11.7205 11.7205 -0.01486 -0.001526 -0.001526 -P 11.7205 14.62818 11.7205 -0.001526 -0.01486 -0.001526 -P 11.7205 11.7205 14.62818 -0.001526 -0.001526 -0.01486 -P 14.5853 11.68374 5.90259 -0.003504 0.002672 0.007995 -P 11.68374 14.5853 5.90259 0.002672 -0.003504 0.007995 -P 14.5853 5.90259 11.68374 -0.003504 0.007995 0.002672 -P 11.68374 5.90259 14.5853 0.002672 0.007995 -0.003504 -P 5.90259 14.5853 11.68374 0.007995 -0.003504 0.002672 -P 5.90259 11.68374 14.5853 0.007995 0.002672 -0.003504 -P 14.61403 5.87018 5.87018 0.000755 0.007515 0.007515 -P 11.70041 11.70041 2.94637 0.002367 0.002367 0.004141 -P 11.70041 2.94637 11.70041 0.002367 0.004141 0.002367 -P 5.87018 14.61403 5.87018 0.007515 0.000755 0.007515 -P 5.87018 5.87018 14.61403 0.007515 0.007515 0.000755 -P 2.94637 11.70041 11.70041 0.004141 0.002367 0.002367 -P 11.69731 5.87274 2.94396 0.002347 -0.000216 0.003158 -P 11.69731 2.94396 5.87274 0.002347 0.003158 -0.000216 -P 5.87274 11.69731 2.94396 -0.000216 0.002347 0.003158 -P 2.94396 11.69731 5.87274 0.003158 0.002347 -0.000216 -P 5.87274 2.94396 11.69731 -0.000216 0.003158 0.002347 -P 2.94396 5.87274 11.69731 0.003158 -0.000216 0.002347 -P 5.84106 5.84106 2.90761 0.003729 0.003729 0.001128 -P 5.84106 2.90761 5.84106 0.003729 0.001128 0.003729 -P 2.90761 5.84106 5.84106 0.001128 0.003729 0.003729 -P 14.60759 14.60759 8.80181 -0.001057 -0.001057 0.002924 -P 14.60759 8.80181 14.60759 -0.001057 0.002924 -0.001057 -P 8.80181 14.60759 14.60759 0.002924 -0.001057 -0.001057 -P 14.59454 8.77604 2.96778 0.005875 0.005207 0.004911 -P 14.59454 2.96778 8.77604 0.005875 0.004911 0.005207 -P 8.77604 14.59454 2.96778 0.005207 0.005875 0.004911 -P 8.77604 2.96778 14.59454 0.005207 0.004911 0.005875 -P 2.96778 14.59454 8.77604 0.004911 0.005875 0.005207 -P 2.96778 8.77604 14.59454 0.004911 0.005207 0.005875 -P 8.78039 2.93848 2.93848 0.00104 -0.005284 -0.005284 -P 2.93848 8.78039 2.93848 -0.005284 0.00104 -0.005284 -P 2.93848 2.93848 8.78039 -0.005284 -0.005284 0.00104 -P 17.55995 11.70541 8.78662 -0.002693 0.00338 0.002085 -P 17.55995 8.78662 11.70541 -0.002693 0.002085 0.00338 -P 11.70541 17.55995 8.78662 0.00338 -0.002693 0.002085 -P 8.78662 17.55995 11.70541 0.002085 -0.002693 0.00338 -P 11.70541 8.78662 17.55995 0.00338 0.002085 -0.002693 -P 8.78662 11.70541 17.55995 0.002085 0.00338 -0.002693 -P 17.55449 8.78212 5.86424 -0.005863 0.006116 0.00039 -P 17.55449 5.86424 8.78212 -0.005863 0.00039 0.006116 -P 8.78212 17.55449 5.86424 0.006116 -0.005863 0.00039 -P 5.86424 17.55449 8.78212 0.00039 -0.005863 0.006116 -P 8.78212 5.86424 17.55449 0.006116 0.00039 -0.005863 -P 5.86424 8.78212 17.55449 0.00039 0.006116 -0.005863 -P 14.64117 14.64117 14.64117 5.3e-5 5.3e-5 5.3e-5 -P 14.6285 14.6285 2.94122 0.003533 0.003533 0.002432 -P 14.6285 2.94122 14.6285 0.003533 0.002432 0.003533 -P 2.94122 14.6285 14.6285 0.002432 0.003533 0.003533 -P 14.62211 2.931 2.931 0.005047 0.001655 0.001655 -P 2.931 14.62211 2.931 0.001655 0.005047 0.001655 -P 2.931 2.931 14.62211 0.001655 0.001655 0.005047 -P 2.91822 2.91822 2.91822 0.002719 0.002719 0.002719 -P 0.01035 14.63466 11.70772 -0.001278 0.00463 -0.000497 -P 0.01035 11.70772 14.63466 -0.001278 -0.000497 0.00463 -P 14.63466 0.01035 11.70772 0.00463 -0.001278 -0.000497 -P 14.63466 11.70772 0.01035 0.00463 -0.000497 -0.001278 -P 11.70772 0.01035 14.63466 -0.000497 -0.001278 0.00463 -P 11.70772 14.63466 0.01035 -0.000497 0.00463 -0.001278 -P 17.55634 14.62155 5.86589 0.000949 0.004451 0.002023 -P 14.62155 17.55634 5.86589 0.004451 0.000949 0.002023 -P 17.55634 5.86589 14.62155 0.000949 0.002023 0.004451 -P 14.62155 5.86589 17.55634 0.004451 0.002023 0.000949 -P 17.55602 11.69648 2.94778 0.000451 0.002999 -0.000719 -P 5.86589 17.55634 14.62155 0.002023 0.000949 0.004451 -P 5.86589 14.62155 17.55634 0.002023 0.004451 0.000949 -P 11.69648 17.55602 2.94778 0.002999 0.000451 -0.000719 -P 17.55602 2.94778 11.69648 0.000451 -0.000719 0.002999 -P 11.69648 2.94778 17.55602 0.002999 -0.000719 0.000451 -P 17.54602 5.85635 2.92525 0.003956 0.004684 0.001052 -P 2.94778 17.55602 11.69648 -0.000719 0.000451 0.002999 -P 17.54602 2.92525 5.85635 0.003956 0.001052 0.004684 -P 2.94778 11.69648 17.55602 -0.000719 0.002999 0.000451 -P 5.85635 17.54602 2.92525 0.004684 0.003956 0.001052 -P 2.92525 17.54602 5.85635 0.001052 0.003956 0.004684 -P 5.85635 2.92525 17.54602 0.004684 0.001052 0.003956 -P 2.92525 5.85635 17.54602 0.001052 0.004684 0.003956 -P 17.55605 17.55605 8.78137 0.003303 0.003303 0.001416 -P 17.55605 8.78137 17.55605 0.003303 0.001416 0.003303 -P 8.78137 17.55605 17.55605 0.001416 0.003303 0.003303 -P 0.00412 0.00412 14.63018 0.003333 0.003333 0.00396 -P 0.00412 14.63018 0.00412 0.003333 0.00396 0.003333 -P 14.63018 0.00412 0.00412 0.00396 0.003333 0.003333 -P 17.55669 17.55669 2.92933 0.003252 0.003252 0.003835 -P 17.55669 2.92933 17.55669 0.003252 0.003835 0.003252 -P 2.92933 17.55669 17.55669 0.003835 0.003252 0.003252 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83373103 stress="-14.2436 1.08696 1.08696 1.08696 -14.2436 1.08696 1.08696 1.08696 -14.2436" pbc="T T T" -In 9.97468 7.46111 7.46111 0.011695 -0.019448 -0.019448 -In 7.46111 9.97468 7.46111 -0.019448 0.011695 -0.019448 -In 7.46111 7.46111 9.97468 -0.019448 -0.019448 0.011695 -In 13.06002 10.30899 7.45092 0.016972 -0.007359 -0.019184 -In 13.06002 7.45092 10.30899 0.016972 -0.019184 -0.007359 -In 10.30899 13.06002 7.45092 -0.007359 0.016972 -0.019184 -In 10.30899 7.45092 13.06002 -0.007359 -0.019184 0.016972 -In 7.45092 13.06002 10.30899 -0.019184 0.016972 -0.007359 -In 7.45092 10.30899 13.06002 -0.019184 -0.007359 0.016972 -In 10.24188 10.24188 4.42681 -0.003089 -0.003089 0.002653 -In 10.24188 4.42681 10.24188 -0.003089 0.002653 -0.003089 -In 4.42681 10.24188 10.24188 0.002653 -0.003089 -0.003089 -In 7.29928 7.29928 4.37501 -0.001015 -0.001015 -0.006263 -In 7.29928 4.37501 7.29928 -0.001015 -0.006263 -0.001015 -In 4.37501 7.29928 7.29928 -0.006263 -0.001015 -0.001015 -In 13.09318 13.09318 10.21282 0.010405 0.010405 0.003199 -In 13.09318 10.21282 13.09318 0.010405 0.003199 0.010405 -In 10.21282 13.09318 13.09318 0.003199 0.010405 0.010405 -In 13.10041 7.34379 4.46853 0.00191 -0.00088 -0.001318 -In 13.10041 4.46853 7.34379 0.00191 -0.001318 -0.00088 -In 7.34379 13.10041 4.46853 -0.00088 0.00191 -0.001318 -In 4.46853 13.10041 7.34379 -0.001318 0.00191 -0.00088 -In 7.34379 4.46853 13.10041 -0.00088 -0.001318 0.00191 -In 4.46853 7.34379 13.10041 -0.001318 -0.00088 0.00191 -In 10.24008 4.41448 4.41448 -0.00034 -0.005982 -0.005982 -In 4.41448 10.24008 4.41448 -0.005982 -0.00034 -0.005982 -In 4.41448 4.41448 10.24008 -0.005982 -0.005982 -0.00034 -In 16.07675 10.25441 10.25441 -0.0033 -0.002292 -0.002292 -In 10.25441 16.07675 10.25441 -0.002292 -0.0033 -0.002292 -In 10.25441 10.25441 16.07675 -0.002292 -0.002292 -0.0033 -In 16.07471 7.33716 7.33716 -0.002345 0.000584 0.000584 -In 13.16433 13.16433 4.41793 -0.002919 -0.002919 0.00446 -In 13.16433 4.41793 13.16433 -0.002919 0.00446 -0.002919 -In 7.33716 16.07471 7.33716 0.000584 -0.002345 0.000584 -In 7.33716 7.33716 16.07471 0.000584 0.000584 -0.002345 -In 4.41793 13.16433 13.16433 0.00446 -0.002919 -0.002919 -In 10.23921 7.33043 1.46493 -0.000234 -0.002765 -0.001797 -In 7.33043 10.23921 1.46493 -0.002765 -0.000234 -0.001797 -In 10.23921 1.46493 7.33043 -0.000234 -0.001797 -0.002765 -In 7.33043 1.46493 10.23921 -0.002765 -0.001797 -0.000234 -In 1.46493 10.23921 7.33043 -0.001797 -0.000234 -0.002765 -In 1.46493 7.33043 10.23921 -0.001797 -0.002765 -0.000234 -In 4.38204 4.38204 4.38204 -0.002019 -0.002019 -0.002019 -In 16.07579 13.15874 7.3289 -0.006038 -0.002868 0.001652 -In 13.15874 16.07579 7.3289 -0.002868 -0.006038 0.001652 -In 16.07579 7.3289 13.15874 -0.006038 0.001652 -0.002868 -In 13.15874 7.3289 16.07579 -0.002868 0.001652 -0.006038 -In 7.3289 16.07579 13.15874 0.001652 -0.006038 -0.002868 -In 7.3289 13.15874 16.07579 0.001652 -0.002868 -0.006038 -In 16.0673 10.24586 4.42282 0.00114 -0.002723 -0.002878 -In 16.0673 4.42282 10.24586 0.00114 -0.002878 -0.002723 -In 10.24586 16.0673 4.42282 -0.002723 0.00114 -0.002878 -In 10.24586 4.42282 16.0673 -0.002723 -0.002878 0.00114 -In 4.42282 16.0673 10.24586 -0.002878 0.00114 -0.002723 -In 4.42282 10.24586 16.0673 -0.002878 -0.002723 0.00114 -In 13.16358 10.24472 1.47304 -0.001046 -0.000581 0.001909 -In 10.24472 13.16358 1.47304 -0.000581 -0.001046 0.001909 -In 13.16358 1.47304 10.24472 -0.001046 0.001909 -0.000581 -In 10.24472 1.47304 13.16358 -0.000581 0.001909 -0.001046 -In 1.47304 13.16358 10.24472 0.001909 -0.001046 -0.000581 -In 1.47304 10.24472 13.16358 0.001909 -0.000581 -0.001046 -In 7.32144 4.38868 1.45048 -0.003081 -0.002077 -0.000838 -In 7.32144 1.45048 4.38868 -0.003081 -0.000838 -0.002077 -In 4.38868 7.32144 1.45048 -0.002077 -0.003081 -0.000838 -In 4.38868 1.45048 7.32144 -0.002077 -0.000838 -0.003081 -In 1.45048 7.32144 4.38868 -0.000838 -0.003081 -0.002077 -In 1.45048 4.38868 7.32144 -0.000838 -0.002077 -0.003081 -In 16.09736 13.17045 13.17045 -0.004318 -0.003631 -0.003631 -In 13.17045 16.09736 13.17045 -0.003631 -0.004318 -0.003631 -In 13.17045 13.17045 16.09736 -0.003631 -0.003631 -0.004318 -In 16.07677 4.40091 4.40091 -0.001755 0.000918 0.000918 -In 4.40091 16.07677 4.40091 0.000918 -0.001755 0.000918 -In 4.40091 4.40091 16.07677 0.000918 0.000918 -0.001755 -In 13.15929 4.40765 1.47158 -0.002417 -0.000293 -0.001365 -In 13.15929 1.47158 4.40765 -0.002417 -0.001365 -0.000293 -In 4.40765 13.15929 1.47158 -0.000293 -0.002417 -0.001365 -In 1.47158 13.15929 4.40765 -0.001365 -0.002417 -0.000293 -In 4.40765 1.47158 13.15929 -0.000293 -0.001365 -0.002417 -In 1.47158 4.40765 13.15929 -0.001365 -0.000293 -0.002417 -In 16.08329 16.08329 10.24752 0.000816 0.000816 -0.000669 -In 16.08329 10.24752 16.08329 0.000816 -0.000669 0.000816 -In 10.24752 16.08329 16.08329 -0.000669 0.000816 0.000816 -In 16.07247 7.33171 1.47564 -0.000672 -0.000821 -0.002449 -In 16.07247 1.47564 7.33171 -0.000672 -0.002449 -0.000821 -In 7.33171 16.07247 1.47564 -0.000821 -0.000672 -0.002449 -In 1.47564 16.07247 7.33171 -0.002449 -0.000672 -0.000821 -In 7.33171 1.47564 16.07247 -0.000821 -0.002449 -0.000672 -In 1.47564 7.33171 16.07247 -0.002449 -0.000821 -0.000672 -In 10.24209 1.46728 1.46728 -0.001045 -0.001515 -0.001515 -In 1.46728 10.24209 1.46728 -0.001515 -0.001045 -0.001515 -In 1.46728 1.46728 10.24209 -0.001515 -0.001515 -0.001045 -In 16.09434 16.09434 4.4033 -0.001415 -0.001415 0.000753 -In 16.09434 4.4033 16.09434 -0.001415 0.000753 -0.001415 -In 16.10071 13.16733 1.47635 -0.001365 -0.001219 -0.0006 -In 4.4033 16.09434 16.09434 0.000753 -0.001415 -0.001415 -In 13.16733 16.10071 1.47635 -0.001219 -0.001365 -0.0006 -In 16.10071 1.47635 13.16733 -0.001365 -0.0006 -0.001219 -In 13.16733 1.47635 16.10071 -0.001219 -0.0006 -0.001365 -In 1.47635 16.10071 13.16733 -0.0006 -0.001365 -0.001219 -In 1.47635 13.16733 16.10071 -0.0006 -0.001219 -0.001365 -In 4.39659 1.45793 1.45793 -0.000511 -0.001573 -0.001573 -In 1.45793 4.39659 1.45793 -0.001573 -0.000511 -0.001573 -In 1.45793 1.45793 4.39659 -0.001573 -0.001573 -0.000511 -In 16.10191 16.10191 16.10191 4.1e-5 4.1e-5 4.1e-5 -In 16.09292 1.46789 1.46789 -0.001568 7.9e-5 7.9e-5 -In 1.46789 16.09292 1.46789 7.9e-5 -0.001568 7.9e-5 -In 1.46789 1.46789 16.09292 7.9e-5 7.9e-5 -0.001568 -P 11.51833 11.51833 9.04583 0.023038 0.023038 -0.022338 -P 11.51833 9.04583 11.51833 0.023038 -0.022338 0.023038 -P 9.04583 11.51833 11.51833 -0.022338 0.023038 0.023038 -P 11.61649 8.78944 5.97485 0.008336 0.009812 0.004369 -P 11.61649 5.97485 8.78944 0.008336 0.004369 0.009812 -P 8.78944 11.61649 5.97485 0.009812 0.008336 0.004369 -P 8.78944 5.97485 11.61649 0.009812 0.004369 0.008336 -P 5.97485 11.61649 8.78944 0.004369 0.008336 0.009812 -P 5.97485 8.78944 11.61649 0.004369 0.009812 0.008336 -P 8.75314 5.87295 5.87295 -0.004566 -0.007056 -0.007056 -P 5.87295 8.75314 5.87295 -0.007056 -0.004566 -0.007056 -P 5.87295 5.87295 8.75314 -0.007056 -0.007056 -0.004566 -P 14.60881 8.79584 8.79584 -0.0114 0.004896 0.004896 -P 8.79584 14.60881 8.79584 0.004896 -0.0114 0.004896 -P 8.79584 8.79584 14.60881 0.004896 0.004896 -0.0114 -P 8.78038 8.78038 2.9415 0.00203 0.00203 -0.002307 -P 8.78038 2.9415 8.78038 0.00203 -0.002307 0.00203 -P 2.9415 8.78038 8.78038 -0.002307 0.00203 0.00203 -P 14.62727 11.72033 11.72033 -0.006068 -0.000698 -0.000698 -P 11.72033 14.62727 11.72033 -0.000698 -0.006068 -0.000698 -P 11.72033 11.72033 14.62727 -0.000698 -0.000698 -0.006068 -P 14.58515 11.68361 5.90291 0.001467 0.003087 0.001226 -P 11.68361 14.58515 5.90291 0.003087 0.001467 0.001226 -P 14.58515 5.90291 11.68361 0.001467 0.001226 0.003087 -P 11.68361 5.90291 14.58515 0.003087 0.001226 0.001467 -P 5.90291 14.58515 11.68361 0.001226 0.001467 0.003087 -P 5.90291 11.68361 14.58515 0.001226 0.003087 0.001467 -P 14.61405 5.87053 5.87053 0.000434 0.004325 0.004325 -P 11.70045 11.70045 2.94667 0.000911 0.000911 0.003629 -P 11.70045 2.94667 11.70045 0.000911 0.003629 0.000911 -P 5.87053 14.61405 5.87053 0.004325 0.000434 0.004325 -P 5.87053 5.87053 14.61405 0.004325 0.004325 0.000434 -P 2.94667 11.70045 11.70045 0.003629 0.000911 0.000911 -P 11.69739 5.87269 2.9441 0.001057 0.000161 0.002075 -P 11.69739 2.9441 5.87269 0.001057 0.002075 0.000161 -P 5.87269 11.69739 2.9441 0.000161 0.001057 0.002075 -P 2.9441 11.69739 5.87269 0.002075 0.001057 0.000161 -P 5.87269 2.9441 11.69739 0.000161 0.002075 0.001057 -P 2.9441 5.87269 11.69739 0.002075 0.000161 0.001057 -P 5.84117 5.84117 2.90764 0.002129 0.002129 0.000421 -P 5.84117 2.90764 5.84117 0.002129 0.000421 0.002129 -P 2.90764 5.84117 5.84117 0.000421 0.002129 0.002129 -P 14.60748 14.60748 8.80216 0.002169 0.002169 1.1e-5 -P 14.60748 8.80216 14.60748 0.002169 1.1e-5 0.002169 -P 8.80216 14.60748 14.60748 1.1e-5 0.002169 0.002169 -P 14.59486 8.77621 2.96796 0.003689 0.00278 0.002521 -P 14.59486 2.96796 8.77621 0.003689 0.002521 0.00278 -P 8.77621 14.59486 2.96796 0.00278 0.003689 0.002521 -P 8.77621 2.96796 14.59486 0.00278 0.002521 0.003689 -P 2.96796 14.59486 8.77621 0.002521 0.003689 0.00278 -P 2.96796 8.77621 14.59486 0.002521 0.00278 0.003689 -P 8.7804 2.93813 2.93813 9.9e-5 -0.00354 -0.00354 -P 2.93813 8.7804 2.93813 -0.00354 9.9e-5 -0.00354 -P 2.93813 2.93813 8.7804 -0.00354 -0.00354 9.9e-5 -P 17.55978 11.70555 8.78672 -0.00168 0.001639 0.000326 -P 17.55978 8.78672 11.70555 -0.00168 0.000326 0.001639 -P 11.70555 17.55978 8.78672 0.001639 -0.00168 0.000326 -P 8.78672 17.55978 11.70555 0.000326 -0.00168 0.001639 -P 11.70555 8.78672 17.55978 0.001639 0.000326 -0.00168 -P 8.78672 11.70555 17.55978 0.000326 0.001639 -0.00168 -P 17.55423 8.78232 5.86417 -0.003024 0.003287 0.000435 -P 17.55423 5.86417 8.78232 -0.003024 0.000435 0.003287 -P 8.78232 17.55423 5.86417 0.003287 -0.003024 0.000435 -P 5.86417 17.55423 8.78232 0.000435 -0.003024 0.003287 -P 8.78232 5.86417 17.55423 0.003287 0.000435 -0.003024 -P 5.86417 8.78232 17.55423 0.000435 0.003287 -0.003024 -P 14.64116 14.64116 14.64116 0.000455 0.000455 0.000455 -P 14.62859 14.62859 2.94137 0.000884 0.000884 0.003124 -P 14.62859 2.94137 14.62859 0.000884 0.003124 0.000884 -P 2.94137 14.62859 14.62859 0.003124 0.000884 0.000884 -P 14.62229 2.93105 2.93105 0.001777 0.001827 0.001827 -P 2.93105 14.62229 2.93105 0.001827 0.001777 0.001827 -P 2.93105 2.93105 14.62229 0.001827 0.001827 0.001777 -P 2.91829 2.91829 2.91829 0.001789 0.001789 0.001789 -P 0.01025 14.63487 11.70766 -0.000326 0.001747 -0.000723 -P 0.01025 11.70766 14.63487 -0.000326 -0.000723 0.001747 -P 14.63487 0.01025 11.70766 0.001747 -0.000326 -0.000723 -P 14.63487 11.70766 0.01025 0.001747 -0.000723 -0.000326 -P 11.70766 0.01025 14.63487 -0.000723 -0.000326 0.001747 -P 11.70766 14.63487 0.01025 -0.000723 0.001747 -0.000326 -P 17.5563 14.62166 5.86602 -0.000662 0.000755 0.002109 -P 14.62166 17.5563 5.86602 0.000755 -0.000662 0.002109 -P 17.5563 5.86602 14.62166 -0.000662 0.002109 0.000755 -P 14.62166 5.86602 17.5563 0.000755 0.002109 -0.000662 -P 17.55604 11.69652 2.94767 0.000244 0.001844 0.000196 -P 5.86602 17.5563 14.62166 0.002109 -0.000662 0.000755 -P 5.86602 14.62166 17.5563 0.002109 0.000755 -0.000662 -P 11.69652 17.55604 2.94767 0.001844 0.000244 0.000196 -P 17.55604 2.94767 11.69652 0.000244 0.000196 0.001844 -P 11.69652 2.94767 17.55604 0.001844 0.000196 0.000244 -P 17.54616 5.85655 2.92523 0.001854 0.002535 0.001117 -P 2.94767 17.55604 11.69652 0.000196 0.000244 0.001844 -P 17.54616 2.92523 5.85655 0.001854 0.001117 0.002535 -P 2.94767 11.69652 17.55604 0.000196 0.001844 0.000244 -P 5.85655 17.54616 2.92523 0.002535 0.001854 0.001117 -P 2.92523 17.54616 5.85655 0.001117 0.001854 0.002535 -P 5.85655 2.92523 17.54616 0.002535 0.001117 0.001854 -P 2.92523 5.85655 17.54616 0.001117 0.002535 0.001854 -P 17.5562 17.5562 8.78146 0.001951 0.001951 0.000407 -P 17.5562 8.78146 17.5562 0.001951 0.000407 0.001951 -P 8.78146 17.5562 17.5562 0.000407 0.001951 0.001951 -P 0.00427 0.00427 14.63033 0.002326 0.002326 0.001658 -P 0.00427 14.63033 0.00427 0.002326 0.001658 0.002326 -P 14.63033 0.00427 0.00427 0.001658 0.002326 0.002326 -P 17.5568 17.5568 2.92947 0.001593 0.001593 0.002849 -P 17.5568 2.92947 17.5568 0.001593 0.002849 0.001593 -P 2.92947 17.5568 17.5568 0.002849 0.001593 0.001593 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83523077 stress="-14.12097 1.16838 1.16838 1.16838 -14.12097 1.16838 1.16838 1.16838 -14.12097" pbc="T T T" -In 9.97801 7.45599 7.45599 0.004402 0.001348 0.001348 -In 7.45599 9.97801 7.45599 0.001348 0.004402 0.001348 -In 7.45599 7.45599 9.97801 0.001348 0.001348 0.004402 -In 13.06194 10.30988 7.44903 0.017638 -0.015356 -0.016863 -In 13.06194 7.44903 10.30988 0.017638 -0.016863 -0.015356 -In 10.30988 13.06194 7.44903 -0.015356 0.017638 -0.016863 -In 10.30988 7.44903 13.06194 -0.015356 -0.016863 0.017638 -In 7.44903 13.06194 10.30988 -0.016863 0.017638 -0.015356 -In 7.44903 10.30988 13.06194 -0.016863 -0.015356 0.017638 -In 10.241 10.241 4.42761 0.005448 0.005448 0.000665 -In 10.241 4.42761 10.241 0.005448 0.000665 0.005448 -In 4.42761 10.241 10.241 0.000665 0.005448 0.005448 -In 7.29921 7.29921 4.37414 0.00442 0.00442 -0.006181 -In 7.29921 4.37414 7.29921 0.00442 -0.006181 0.00442 -In 4.37414 7.29921 7.29921 -0.006181 0.00442 0.00442 -In 13.09447 13.09447 10.21244 0.011065 0.011065 0.009662 -In 13.09447 10.21244 13.09447 0.011065 0.009662 0.011065 -In 10.21244 13.09447 13.09447 0.009662 0.011065 0.011065 -In 13.10051 7.34394 4.46843 0.002047 0.005829 0.003114 -In 13.10051 4.46843 7.34394 0.002047 0.003114 0.005829 -In 7.34394 13.10051 4.46843 0.005829 0.002047 0.003114 -In 4.46843 13.10051 7.34394 0.003114 0.002047 0.005829 -In 7.34394 4.46843 13.10051 0.005829 0.003114 0.002047 -In 4.46843 7.34394 13.10051 0.003114 0.005829 0.002047 -In 10.23952 4.41332 4.41332 0.001393 -0.003672 -0.003672 -In 4.41332 10.23952 4.41332 -0.003672 0.001393 -0.003672 -In 4.41332 4.41332 10.23952 -0.003672 -0.003672 0.001393 -In 16.07623 10.25369 10.25369 -0.005279 0.007728 0.007728 -In 10.25369 16.07623 10.25369 0.007728 -0.005279 0.007728 -In 10.25369 10.25369 16.07623 0.007728 0.007728 -0.005279 -In 16.07492 7.33712 7.33712 -0.015135 0.01687 0.01687 -In 13.16387 13.16387 4.41944 0.001465 0.001465 -0.005649 -In 13.16387 4.41944 13.16387 0.001465 -0.005649 0.001465 -In 7.33712 16.07492 7.33712 0.01687 -0.015135 0.01687 -In 7.33712 7.33712 16.07492 0.01687 0.01687 -0.015135 -In 4.41944 13.16387 13.16387 -0.005649 0.001465 0.001465 -In 10.23882 7.32981 1.46466 0.008962 0.001256 -0.003523 -In 7.32981 10.23882 1.46466 0.001256 0.008962 -0.003523 -In 10.23882 1.46466 7.32981 0.008962 -0.003523 0.001256 -In 7.32981 1.46466 10.23882 0.001256 -0.003523 0.008962 -In 1.46466 10.23882 7.32981 -0.003523 0.008962 0.001256 -In 1.46466 7.32981 10.23882 -0.003523 0.001256 0.008962 -In 4.38177 4.38177 4.38177 0.001747 0.001747 0.001747 -In 16.07405 13.15815 7.32912 0.007174 0.004699 0.003295 -In 13.15815 16.07405 7.32912 0.004699 0.007174 0.003295 -In 16.07405 7.32912 13.15815 0.007174 0.003295 0.004699 -In 13.15815 7.32912 16.07405 0.004699 0.003295 0.007174 -In 7.32912 16.07405 13.15815 0.003295 0.007174 0.004699 -In 7.32912 13.15815 16.07405 0.003295 0.004699 0.007174 -In 16.06744 10.24572 4.4226 -0.000701 0.007177 -0.000754 -In 16.06744 4.4226 10.24572 -0.000701 -0.000754 0.007177 -In 10.24572 16.06744 4.4226 0.007177 -0.000701 -0.000754 -In 10.24572 4.4226 16.06744 0.007177 -0.000754 -0.000701 -In 4.4226 16.06744 10.24572 -0.000754 -0.000701 0.007177 -In 4.4226 10.24572 16.06744 -0.000754 0.007177 -0.000701 -In 13.1634 10.2444 1.47349 0.002839 0.004859 0.000186 -In 10.2444 13.1634 1.47349 0.004859 0.002839 0.000186 -In 13.1634 1.47349 10.2444 0.002839 0.000186 0.004859 -In 10.2444 1.47349 13.1634 0.004859 0.000186 0.002839 -In 1.47349 13.1634 10.2444 0.000186 0.002839 0.004859 -In 1.47349 10.2444 13.1634 0.000186 0.004859 0.002839 -In 7.32117 4.38834 1.45063 0.002585 0.00344 -0.00483 -In 7.32117 1.45063 4.38834 0.002585 -0.00483 0.00344 -In 4.38834 7.32117 1.45063 0.00344 0.002585 -0.00483 -In 4.38834 1.45063 7.32117 0.00344 -0.00483 0.002585 -In 1.45063 7.32117 4.38834 -0.00483 0.002585 0.00344 -In 1.45063 4.38834 7.32117 -0.00483 0.00344 0.002585 -In 16.09701 13.17004 13.17004 -0.007901 -0.006161 -0.006161 -In 13.17004 16.09701 13.17004 -0.006161 -0.007901 -0.006161 -In 13.17004 13.17004 16.09701 -0.006161 -0.006161 -0.007901 -In 16.07654 4.40097 4.40097 0.002445 0.005679 0.005679 -In 4.40097 16.07654 4.40097 0.005679 0.002445 0.005679 -In 4.40097 4.40097 16.07654 0.005679 0.005679 0.002445 -In 13.15872 4.40749 1.47114 0.005433 0.001502 0.001598 -In 13.15872 1.47114 4.40749 0.005433 0.001598 0.001502 -In 4.40749 13.15872 1.47114 0.001502 0.005433 0.001598 -In 1.47114 13.15872 4.40749 0.001598 0.005433 0.001502 -In 4.40749 1.47114 13.15872 0.001502 0.001598 0.005433 -In 1.47114 4.40749 13.15872 0.001598 0.001502 0.005433 -In 16.08337 16.08337 10.24692 0.002836 0.002836 0.001219 -In 16.08337 10.24692 16.08337 0.002836 0.001219 0.002836 -In 10.24692 16.08337 16.08337 0.001219 0.002836 0.002836 -In 16.0724 7.33159 1.47505 0.001746 0.003533 0.003337 -In 16.0724 1.47505 7.33159 0.001746 0.003337 0.003533 -In 7.33159 16.0724 1.47505 0.003533 0.001746 0.003337 -In 1.47505 16.0724 7.33159 0.003337 0.001746 0.003533 -In 7.33159 1.47505 16.0724 0.003533 0.003337 0.001746 -In 1.47505 7.33159 16.0724 0.003337 0.003533 0.001746 -In 10.24198 1.46721 1.46721 0.003713 -0.004023 -0.004023 -In 1.46721 10.24198 1.46721 -0.004023 0.003713 -0.004023 -In 1.46721 1.46721 10.24198 -0.004023 -0.004023 0.003713 -In 16.09395 16.09395 4.40372 0.005308 0.005308 -0.002232 -In 16.09395 4.40372 16.09395 0.005308 -0.002232 0.005308 -In 16.10058 13.16699 1.47663 -0.000973 0.004696 -0.005232 -In 4.40372 16.09395 16.09395 -0.002232 0.005308 0.005308 -In 13.16699 16.10058 1.47663 0.004696 -0.000973 -0.005232 -In 16.10058 1.47663 13.16699 -0.000973 -0.005232 0.004696 -In 13.16699 1.47663 16.10058 0.004696 -0.005232 -0.000973 -In 1.47663 16.10058 13.16699 -0.005232 -0.000973 0.004696 -In 1.47663 13.16699 16.10058 -0.005232 0.004696 -0.000973 -In 4.39662 1.4578 1.4578 0.000976 0.001146 0.001146 -In 1.4578 4.39662 1.4578 0.001146 0.000976 0.001146 -In 1.4578 1.4578 4.39662 0.001146 0.001146 0.000976 -In 16.10215 16.10215 16.10215 -0.001604 -0.001604 -0.001604 -In 16.09246 1.46812 1.46812 0.007797 -1.3e-5 -1.3e-5 -In 1.46812 16.09246 1.46812 -1.3e-5 0.007797 -1.3e-5 -In 1.46812 1.46812 16.09246 -1.3e-5 -1.3e-5 0.007797 -P 11.52583 11.52583 9.03642 0.000802 0.000802 0.008861 -P 11.52583 9.03642 11.52583 0.000802 0.008861 0.000802 -P 9.03642 11.52583 11.52583 0.008861 0.000802 0.000802 -P 11.61804 8.79142 5.97612 0.0049 -0.007659 -0.014824 -P 11.61804 5.97612 8.79142 0.0049 -0.014824 -0.007659 -P 8.79142 11.61804 5.97612 -0.007659 0.0049 -0.014824 -P 8.79142 5.97612 11.61804 -0.007659 -0.014824 0.0049 -P 5.97612 11.61804 8.79142 -0.014824 0.0049 -0.007659 -P 5.97612 8.79142 11.61804 -0.014824 -0.007659 0.0049 -P 8.75193 5.87161 5.87161 -0.00099 -0.014371 -0.014371 -P 5.87161 8.75193 5.87161 -0.014371 -0.00099 -0.014371 -P 5.87161 5.87161 8.75193 -0.014371 -0.014371 -0.00099 -P 14.6054 8.79737 8.79737 0.019615 -0.015872 -0.015872 -P 8.79737 14.6054 8.79737 -0.015872 0.019615 -0.015872 -P 8.79737 8.79737 14.6054 -0.015872 -0.015872 0.019615 -P 8.78094 8.78094 2.94099 -0.004577 -0.004577 0.000139 -P 8.78094 2.94099 8.78094 -0.004577 0.000139 -0.004577 -P 2.94099 8.78094 8.78094 0.000139 -0.004577 -0.004577 -P 14.62452 11.71979 11.71979 0.019962 0.001637 0.001637 -P 11.71979 14.62452 11.71979 0.001637 0.019962 0.001637 -P 11.71979 11.71979 14.62452 0.001637 0.001637 0.019962 -P 14.58467 11.68323 5.90388 0.016253 0.004326 -0.019045 -P 11.68323 14.58467 5.90388 0.004326 0.016253 -0.019045 -P 14.58467 5.90388 11.68323 0.016253 -0.019045 0.004326 -P 11.68323 5.90388 14.58467 0.004326 -0.019045 0.016253 -P 5.90388 14.58467 11.68323 -0.019045 0.016253 0.004326 -P 5.90388 11.68323 14.58467 -0.019045 0.004326 0.016253 -P 14.6141 5.87157 5.87157 -0.000618 -0.005182 -0.005182 -P 11.70055 11.70055 2.94755 -0.003512 -0.003512 0.00201 -P 11.70055 2.94755 11.70055 -0.003512 0.00201 -0.003512 -P 5.87157 14.6141 5.87157 -0.005182 -0.000618 -0.005182 -P 5.87157 5.87157 14.6141 -0.005182 -0.005182 -0.000618 -P 2.94755 11.70055 11.70055 0.00201 -0.003512 -0.003512 -P 11.69765 5.87256 2.94454 -0.002887 0.001193 -0.001253 -P 11.69765 2.94454 5.87256 -0.002887 -0.001253 0.001193 -P 5.87256 11.69765 2.94454 0.001193 -0.002887 -0.001253 -P 2.94454 11.69765 5.87256 -0.001253 -0.002887 0.001193 -P 5.87256 2.94454 11.69765 0.001193 -0.001253 -0.002887 -P 2.94454 5.87256 11.69765 -0.001253 0.001193 -0.002887 -P 5.84151 5.84151 2.90773 -0.002788 -0.002788 -0.001794 -P 5.84151 2.90773 5.84151 -0.002788 -0.001794 -0.002788 -P 2.90773 5.84151 5.84151 -0.001794 -0.002788 -0.002788 -P 14.60718 14.60718 8.80322 0.01171 0.01171 -0.008759 -P 14.60718 8.80322 14.60718 0.01171 -0.008759 0.01171 -P 8.80322 14.60718 14.60718 -0.008759 0.01171 0.01171 -P 14.59579 8.77671 2.96851 -0.002876 -0.00451 -0.004614 -P 14.59579 2.96851 8.77671 -0.002876 -0.004614 -0.00451 -P 8.77671 14.59579 2.96851 -0.00451 -0.002876 -0.004614 -P 8.77671 2.96851 14.59579 -0.00451 -0.004614 -0.002876 -P 2.96851 14.59579 8.77671 -0.004614 -0.002876 -0.00451 -P 2.96851 8.77671 14.59579 -0.004614 -0.00451 -0.002876 -P 8.78042 2.93707 2.93707 -0.002855 0.001667 0.001667 -P 2.93707 8.78042 2.93707 0.001667 -0.002855 0.001667 -P 2.93707 2.93707 8.78042 0.001667 0.001667 -0.002855 -P 17.55927 11.70595 8.78703 0.001162 -0.003654 -0.005026 -P 17.55927 8.78703 11.70595 0.001162 -0.005026 -0.003654 -P 11.70595 17.55927 8.78703 -0.003654 0.001162 -0.005026 -P 8.78703 17.55927 11.70595 -0.005026 0.001162 -0.003654 -P 11.70595 8.78703 17.55927 -0.003654 -0.005026 0.001162 -P 8.78703 11.70595 17.55927 -0.005026 -0.003654 0.001162 -P 17.55343 8.78291 5.86394 0.005327 -0.005252 0.000539 -P 17.55343 5.86394 8.78291 0.005327 0.000539 -0.005252 -P 8.78291 17.55343 5.86394 -0.005252 0.005327 0.000539 -P 5.86394 17.55343 8.78291 0.000539 0.005327 -0.005252 -P 8.78291 5.86394 17.55343 -0.005252 0.000539 0.005327 -P 5.86394 8.78291 17.55343 0.000539 -0.005252 0.005327 -P 14.64115 14.64115 14.64115 0.001517 0.001517 0.001517 -P 14.62885 14.62885 2.9418 -0.007058 -0.007058 0.005195 -P 14.62885 2.9418 14.62885 -0.007058 0.005195 -0.007058 -P 2.9418 14.62885 14.62885 0.005195 -0.007058 -0.007058 -P 14.62281 2.93123 2.93123 -0.008037 0.002242 0.002242 -P 2.93123 14.62281 2.93123 0.002242 -0.008037 0.002242 -P 2.93123 2.93123 14.62281 0.002242 0.002242 -0.008037 -P 2.9185 2.9185 2.9185 -0.001099 -0.001099 -0.001099 -P 0.00997 14.63549 11.70746 0.002412 -0.00689 -0.001521 -P 0.00997 11.70746 14.63549 0.002412 -0.001521 -0.00689 -P 14.63549 0.00997 11.70746 -0.00689 0.002412 -0.001521 -P 14.63549 11.70746 0.00997 -0.00689 -0.001521 0.002412 -P 11.70746 0.00997 14.63549 -0.001521 0.002412 -0.00689 -P 11.70746 14.63549 0.00997 -0.001521 -0.00689 0.002412 -P 17.55621 14.62201 5.86641 -0.005608 -0.010313 0.002286 -P 14.62201 17.55621 5.86641 -0.010313 -0.005608 0.002286 -P 17.55621 5.86641 14.62201 -0.005608 0.002286 -0.010313 -P 14.62201 5.86641 17.55621 -0.010313 0.002286 -0.005608 -P 17.55609 11.69664 2.94734 -0.000473 -0.001745 0.002881 -P 5.86641 17.55621 14.62201 0.002286 -0.005608 -0.010313 -P 5.86641 14.62201 17.55621 0.002286 -0.010313 -0.005608 -P 11.69664 17.55609 2.94734 -0.001745 -0.000473 0.002881 -P 17.55609 2.94734 11.69664 -0.000473 0.002881 -0.001745 -P 11.69664 2.94734 17.55609 -0.001745 0.002881 -0.000473 -P 17.54661 5.85716 2.92517 -0.004489 -0.003962 0.001189 -P 2.94734 17.55609 11.69664 0.002881 -0.000473 -0.001745 -P 17.54661 2.92517 5.85716 -0.004489 0.001189 -0.003962 -P 2.94734 11.69664 17.55609 0.002881 -0.001745 -0.000473 -P 5.85716 17.54661 2.92517 -0.003962 -0.004489 0.001189 -P 2.92517 17.54661 5.85716 0.001189 -0.004489 -0.003962 -P 5.85716 2.92517 17.54661 -0.003962 0.001189 -0.004489 -P 2.92517 5.85716 17.54661 0.001189 -0.003962 -0.004489 -P 17.55665 17.55665 8.78174 -0.002198 -0.002198 -0.0027 -P 17.55665 8.78174 17.55665 -0.002198 -0.0027 -0.002198 -P 8.78174 17.55665 17.55665 -0.0027 -0.002198 -0.002198 -P 0.00472 0.00472 14.63077 -0.000693 -0.000693 -0.005217 -P 0.00472 14.63077 0.00472 -0.000693 -0.005217 -0.000693 -P 14.63077 0.00472 0.00472 -0.005217 -0.000693 -0.000693 -P 17.55712 17.55712 2.92988 -0.003407 -0.003407 -0.000122 -P 17.55712 2.92988 17.55712 -0.003407 -0.000122 -0.003407 -P 2.92988 17.55712 17.55712 -0.000122 -0.003407 -0.003407 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83530897 stress="-14.14826 1.14759 1.14759 1.14759 -14.14826 1.14759 1.14759 1.14759 -14.14826" pbc="T T T" -In 9.97724 7.45717 7.45717 0.007497 -0.005612 -0.005612 -In 7.45717 9.97724 7.45717 -0.005612 0.007497 -0.005612 -In 7.45717 7.45717 9.97724 -0.005612 -0.005612 0.007497 -In 13.0615 10.30967 7.44946 0.018054 -0.013122 -0.017873 -In 13.0615 7.44946 10.30967 0.018054 -0.017873 -0.013122 -In 10.30967 13.0615 7.44946 -0.013122 0.018054 -0.017873 -In 10.30967 7.44946 13.0615 -0.013122 -0.017873 0.018054 -In 7.44946 13.0615 10.30967 -0.017873 0.018054 -0.013122 -In 7.44946 10.30967 13.0615 -0.017873 -0.013122 0.018054 -In 10.2412 10.2412 4.42743 0.003226 0.003226 0.001365 -In 10.2412 4.42743 10.2412 0.003226 0.001365 0.003226 -In 4.42743 10.2412 10.2412 0.001365 0.003226 0.003226 -In 7.29922 7.29922 4.37434 0.003181 0.003181 -0.006367 -In 7.29922 4.37434 7.29922 0.003181 -0.006367 0.003181 -In 4.37434 7.29922 7.29922 -0.006367 0.003181 0.003181 -In 13.09417 13.09417 10.21253 0.011345 0.011345 0.008039 -In 13.09417 10.21253 13.09417 0.011345 0.008039 0.011345 -In 10.21253 13.09417 13.09417 0.008039 0.011345 0.011345 -In 13.10048 7.34391 4.46845 0.00209 0.004357 0.002093 -In 13.10048 4.46845 7.34391 0.00209 0.002093 0.004357 -In 7.34391 13.10048 4.46845 0.004357 0.00209 0.002093 -In 4.46845 13.10048 7.34391 0.002093 0.00209 0.004357 -In 7.34391 4.46845 13.10048 0.004357 0.002093 0.00209 -In 4.46845 7.34391 13.10048 0.002093 0.004357 0.00209 -In 10.23965 4.41359 4.41359 0.000874 -0.004511 -0.004511 -In 4.41359 10.23965 4.41359 -0.004511 0.000874 -0.004511 -In 4.41359 4.41359 10.23965 -0.004511 -0.004511 0.000874 -In 16.07635 10.25385 10.25385 -0.005039 0.005033 0.005033 -In 10.25385 16.07635 10.25385 0.005033 -0.005039 0.005033 -In 10.25385 10.25385 16.07635 0.005033 0.005033 -0.005039 -In 16.07487 7.33713 7.33713 -0.012006 0.013099 0.013099 -In 13.16397 13.16397 4.41909 0.000317 0.000317 -0.00271 -In 13.16397 4.41909 13.16397 0.000317 -0.00271 0.000317 -In 7.33713 16.07487 7.33713 0.013099 -0.012006 0.013099 -In 7.33713 7.33713 16.07487 0.013099 0.013099 -0.012006 -In 4.41909 13.16397 13.16397 -0.00271 0.000317 0.000317 -In 10.23891 7.32995 1.46472 0.006742 0.000164 -0.003162 -In 7.32995 10.23891 1.46472 0.000164 0.006742 -0.003162 -In 10.23891 1.46472 7.32995 0.006742 -0.003162 0.000164 -In 7.32995 1.46472 10.23891 0.000164 -0.003162 0.006742 -In 1.46472 10.23891 7.32995 -0.003162 0.006742 0.000164 -In 1.46472 7.32995 10.23891 -0.003162 0.000164 0.006742 -In 4.38183 4.38183 4.38183 0.000802 0.000802 0.000802 -In 16.07445 13.15829 7.32907 0.003506 0.002758 0.003037 -In 13.15829 16.07445 7.32907 0.002758 0.003506 0.003037 -In 16.07445 7.32907 13.15829 0.003506 0.003037 0.002758 -In 13.15829 7.32907 16.07445 0.002758 0.003037 0.003506 -In 7.32907 16.07445 13.15829 0.003037 0.003506 0.002758 -In 7.32907 13.15829 16.07445 0.003037 0.002758 0.003506 -In 16.06741 10.24575 4.42265 -0.000145 0.004792 -0.001354 -In 16.06741 4.42265 10.24575 -0.000145 -0.001354 0.004792 -In 10.24575 16.06741 4.42265 0.004792 -0.000145 -0.001354 -In 10.24575 4.42265 16.06741 0.004792 -0.001354 -0.000145 -In 4.42265 16.06741 10.24575 -0.001354 -0.000145 0.004792 -In 4.42265 10.24575 16.06741 -0.001354 0.004792 -0.000145 -In 13.16344 10.24448 1.47338 0.001945 0.00357 0.000734 -In 10.24448 13.16344 1.47338 0.00357 0.001945 0.000734 -In 13.16344 1.47338 10.24448 0.001945 0.000734 0.00357 -In 10.24448 1.47338 13.16344 0.00357 0.000734 0.001945 -In 1.47338 13.16344 10.24448 0.000734 0.001945 0.00357 -In 1.47338 10.24448 13.16344 0.000734 0.00357 0.001945 -In 7.32123 4.38842 1.45059 0.00121 0.002091 -0.003773 -In 7.32123 1.45059 4.38842 0.00121 -0.003773 0.002091 -In 4.38842 7.32123 1.45059 0.002091 0.00121 -0.003773 -In 4.38842 1.45059 7.32123 0.002091 -0.003773 0.00121 -In 1.45059 7.32123 4.38842 -0.003773 0.00121 0.002091 -In 1.45059 4.38842 7.32123 -0.003773 0.002091 0.00121 -In 16.09709 13.17014 13.17014 -0.007232 -0.005686 -0.005686 -In 13.17014 16.09709 13.17014 -0.005686 -0.007232 -0.005686 -In 13.17014 13.17014 16.09709 -0.005686 -0.005686 -0.007232 -In 16.07659 4.40095 4.40095 0.001471 0.004628 0.004628 -In 4.40095 16.07659 4.40095 0.004628 0.001471 0.004628 -In 4.40095 4.40095 16.07659 0.004628 0.004628 0.001471 -In 13.15885 4.40753 1.47124 0.003506 0.00107 0.000845 -In 13.15885 1.47124 4.40753 0.003506 0.000845 0.00107 -In 4.40753 13.15885 1.47124 0.00107 0.003506 0.000845 -In 1.47124 13.15885 4.40753 0.000845 0.003506 0.00107 -In 4.40753 1.47124 13.15885 0.00107 0.000845 0.003506 -In 1.47124 4.40753 13.15885 0.000845 0.00107 0.003506 -In 16.08335 16.08335 10.24706 0.002478 0.002478 0.000414 -In 16.08335 10.24706 16.08335 0.002478 0.000414 0.002478 -In 10.24706 16.08335 16.08335 0.000414 0.002478 0.002478 -In 16.07241 7.33162 1.47519 0.001236 0.002499 0.001724 -In 16.07241 1.47519 7.33162 0.001236 0.001724 0.002499 -In 7.33162 16.07241 1.47519 0.002499 0.001236 0.001724 -In 1.47519 16.07241 7.33162 0.001724 0.001236 0.002499 -In 7.33162 1.47519 16.07241 0.002499 0.001724 0.001236 -In 1.47519 7.33162 16.07241 0.001724 0.002499 0.001236 -In 10.24201 1.46723 1.46723 0.002683 -0.003418 -0.003418 -In 1.46723 10.24201 1.46723 -0.003418 0.002683 -0.003418 -In 1.46723 1.46723 10.24201 -0.003418 -0.003418 0.002683 -In 16.09404 16.09404 4.40362 0.003503 0.003503 -0.001185 -In 16.09404 4.40362 16.09404 0.003503 -0.001185 0.003503 -In 16.10061 13.16707 1.47656 -0.001085 0.003151 -0.003925 -In 4.40362 16.09404 16.09404 -0.001185 0.003503 0.003503 -In 13.16707 16.10061 1.47656 0.003151 -0.001085 -0.003925 -In 16.10061 1.47656 13.16707 -0.001085 -0.003925 0.003151 -In 13.16707 1.47656 16.10061 0.003151 -0.003925 -0.001085 -In 1.47656 16.10061 13.16707 -0.003925 -0.001085 0.003151 -In 1.47656 13.16707 16.10061 -0.003925 0.003151 -0.001085 -In 4.39661 1.45783 1.45783 0.000715 0.000426 0.000426 -In 1.45783 4.39661 1.45783 0.000426 0.000715 0.000426 -In 1.45783 1.45783 4.39661 0.000426 0.000426 0.000715 -In 16.1021 16.1021 16.1021 -0.001024 -0.001024 -0.001024 -In 16.09257 1.46807 1.46807 0.005529 0.000177 0.000177 -In 1.46807 16.09257 1.46807 0.000177 0.005529 0.000177 -In 1.46807 1.46807 16.09257 0.000177 0.000177 0.005529 -P 11.52411 11.52411 9.03858 0.005941 0.005941 0.00172 -P 11.52411 9.03858 11.52411 0.005941 0.00172 0.005941 -P 9.03858 11.52411 11.52411 0.00172 0.005941 0.005941 -P 11.61769 8.79096 5.97583 0.00577 -0.003589 -0.010344 -P 11.61769 5.97583 8.79096 0.00577 -0.010344 -0.003589 -P 8.79096 11.61769 5.97583 -0.003589 0.00577 -0.010344 -P 8.79096 5.97583 11.61769 -0.003589 -0.010344 0.00577 -P 5.97583 11.61769 8.79096 -0.010344 0.00577 -0.003589 -P 5.97583 8.79096 11.61769 -0.010344 -0.003589 0.00577 -P 8.75221 5.87192 5.87192 -0.001711 -0.012652 -0.012652 -P 5.87192 8.75221 5.87192 -0.012652 -0.001711 -0.012652 -P 5.87192 5.87192 8.75221 -0.012652 -0.012652 -0.001711 -P 14.60619 8.79702 8.79702 0.012512 -0.011018 -0.011018 -P 8.79702 14.60619 8.79702 -0.011018 0.012512 -0.011018 -P 8.79702 8.79702 14.60619 -0.011018 -0.011018 0.012512 -P 8.78081 8.78081 2.94111 -0.003019 -0.003019 -0.000357 -P 8.78081 2.94111 8.78081 -0.003019 -0.000357 -0.003019 -P 2.94111 8.78081 8.78081 -0.000357 -0.003019 -0.003019 -P 14.62515 11.71992 11.71992 0.013976 0.001153 0.001153 -P 11.71992 14.62515 11.71992 0.001153 0.013976 0.001153 -P 11.71992 11.71992 14.62515 0.001153 0.001153 0.013976 -P 14.58478 11.68332 5.90365 0.012813 0.004046 -0.014207 -P 11.68332 14.58478 5.90365 0.004046 0.012813 -0.014207 -P 14.58478 5.90365 11.68332 0.012813 -0.014207 0.004046 -P 11.68332 5.90365 14.58478 0.004046 -0.014207 0.012813 -P 5.90365 14.58478 11.68332 -0.014207 0.012813 0.004046 -P 5.90365 11.68332 14.58478 -0.014207 0.004046 0.012813 -P 14.61409 5.87133 5.87133 -0.000317 -0.002918 -0.002918 -P 11.70053 11.70053 2.94735 -0.002447 -0.002447 0.002442 -P 11.70053 2.94735 11.70053 -0.002447 0.002442 -0.002447 -P 5.87133 14.61409 5.87133 -0.002918 -0.000317 -0.002918 -P 5.87133 5.87133 14.61409 -0.002918 -0.002918 -0.000317 -P 2.94735 11.70053 11.70053 0.002442 -0.002447 -0.002447 -P 11.69759 5.87259 2.94444 -0.001932 0.00099 -0.000443 -P 11.69759 2.94444 5.87259 -0.001932 -0.000443 0.00099 -P 5.87259 11.69759 2.94444 0.00099 -0.001932 -0.000443 -P 2.94444 11.69759 5.87259 -0.000443 -0.001932 0.00099 -P 5.87259 2.94444 11.69759 0.00099 -0.000443 -0.001932 -P 2.94444 5.87259 11.69759 -0.000443 0.00099 -0.001932 -P 5.84143 5.84143 2.90771 -0.001604 -0.001604 -0.001228 -P 5.84143 2.90771 5.84143 -0.001604 -0.001228 -0.001604 -P 2.90771 5.84143 5.84143 -0.001228 -0.001604 -0.001604 -P 14.60725 14.60725 8.80297 0.009507 0.009507 -0.006631 -P 14.60725 8.80297 14.60725 0.009507 -0.006631 0.009507 -P 8.80297 14.60725 14.60725 -0.006631 0.009507 0.009507 -P 14.59558 8.77659 2.96838 -0.001299 -0.002761 -0.002898 -P 14.59558 2.96838 8.77659 -0.001299 -0.002898 -0.002761 -P 8.77659 14.59558 2.96838 -0.002761 -0.001299 -0.002898 -P 8.77659 2.96838 14.59558 -0.002761 -0.002898 -0.001299 -P 2.96838 14.59558 8.77659 -0.002898 -0.001299 -0.002761 -P 2.96838 8.77659 14.59558 -0.002898 -0.002761 -0.001299 -P 8.78041 2.93731 2.93731 -0.002127 0.000527 0.000527 -P 2.93731 8.78041 2.93731 0.000527 -0.002127 0.000527 -P 2.93731 2.93731 8.78041 0.000527 0.000527 -0.002127 -P 17.55939 11.70586 8.78696 0.000527 -0.002394 -0.003744 -P 17.55939 8.78696 11.70586 0.000527 -0.003744 -0.002394 -P 11.70586 17.55939 8.78696 -0.002394 0.000527 -0.003744 -P 8.78696 17.55939 11.70586 -0.003744 0.000527 -0.002394 -P 11.70586 8.78696 17.55939 -0.002394 -0.003744 0.000527 -P 8.78696 11.70586 17.55939 -0.003744 -0.002394 0.000527 -P 17.55362 8.78278 5.864 0.003442 -0.003219 0.000575 -P 17.55362 5.864 8.78278 0.003442 0.000575 -0.003219 -P 8.78278 17.55362 5.864 -0.003219 0.003442 0.000575 -P 5.864 17.55362 8.78278 0.000575 0.003442 -0.003219 -P 8.78278 5.864 17.55362 -0.003219 0.000575 0.003442 -P 5.864 8.78278 17.55362 0.000575 -0.003219 0.003442 -P 14.64116 14.64116 14.64116 0.001304 0.001304 0.001304 -P 14.62879 14.62879 2.9417 -0.005156 -0.005156 0.004806 -P 14.62879 2.9417 14.62879 -0.005156 0.004806 -0.005156 -P 2.9417 14.62879 14.62879 0.004806 -0.005156 -0.005156 -P 14.62269 2.93119 2.93119 -0.005699 0.002187 0.002187 -P 2.93119 14.62269 2.93119 0.002187 -0.005699 0.002187 -P 2.93119 2.93119 14.62269 0.002187 0.002187 -0.005699 -P 2.91846 2.91846 2.91846 -0.000378 -0.000378 -0.000378 -P 0.01003 14.63534 11.70751 0.001831 -0.004837 -0.001305 -P 0.01003 11.70751 14.63534 0.001831 -0.001305 -0.004837 -P 14.63534 0.01003 11.70751 -0.004837 0.001831 -0.001305 -P 14.63534 11.70751 0.01003 -0.004837 -0.001305 0.001831 -P 11.70751 0.01003 14.63534 -0.001305 0.001831 -0.004837 -P 11.70751 14.63534 0.01003 -0.001305 -0.004837 0.001831 -P 17.55623 14.62193 5.86632 -0.004439 -0.00768 0.002302 -P 14.62193 17.55623 5.86632 -0.00768 -0.004439 0.002302 -P 17.55623 5.86632 14.62193 -0.004439 0.002302 -0.00768 -P 14.62193 5.86632 17.55623 -0.00768 0.002302 -0.004439 -P 17.55608 11.69661 2.94742 -0.000262 -0.000873 0.002314 -P 5.86632 17.55623 14.62193 0.002302 -0.004439 -0.00768 -P 5.86632 14.62193 17.55623 0.002302 -0.00768 -0.004439 -P 11.69661 17.55608 2.94742 -0.000873 -0.000262 0.002314 -P 17.55608 2.94742 11.69661 -0.000262 0.002314 -0.000873 -P 11.69661 2.94742 17.55608 -0.000873 0.002314 -0.000262 -P 17.54651 5.85702 2.92518 -0.002959 -0.002409 0.001214 -P 2.94742 17.55608 11.69661 0.002314 -0.000262 -0.000873 -P 17.54651 2.92518 5.85702 -0.002959 0.001214 -0.002409 -P 2.94742 11.69661 17.55608 0.002314 -0.000873 -0.000262 -P 5.85702 17.54651 2.92518 -0.002409 -0.002959 0.001214 -P 2.92518 17.54651 5.85702 0.001214 -0.002959 -0.002409 -P 5.85702 2.92518 17.54651 -0.002409 0.001214 -0.002959 -P 2.92518 5.85702 17.54651 0.001214 -0.002409 -0.002959 -P 17.55654 17.55654 8.78168 -0.00119 -0.00119 -0.001936 -P 17.55654 8.78168 17.55654 -0.00119 -0.001936 -0.00119 -P 8.78168 17.55654 17.55654 -0.001936 -0.00119 -0.00119 -P 0.00462 0.00462 14.63067 8.1e-5 8.1e-5 -0.003552 -P 0.00462 14.63067 0.00462 8.1e-5 -0.003552 8.1e-5 -P 14.63067 0.00462 0.00462 -0.003552 8.1e-5 8.1e-5 -P 17.55705 17.55705 2.92979 -0.002183 -0.002183 0.000639 -P 17.55705 2.92979 17.55705 -0.002183 0.000639 -0.002183 -P 2.92979 17.55705 17.55705 0.000639 -0.002183 -0.002183 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.8364218 stress="-14.1018 1.13242 1.13242 1.13242 -14.1018 1.13242 1.13242 1.13242 -14.1018" pbc="T T T" -In 9.97888 7.45516 7.45516 0.003153 -0.004424 -0.004424 -In 7.45516 9.97888 7.45516 -0.004424 0.003153 -0.004424 -In 7.45516 7.45516 9.97888 -0.004424 -0.004424 0.003153 -In 13.0636 10.30884 7.44739 0.009466 -0.004604 -0.008899 -In 13.0636 7.44739 10.30884 0.009466 -0.008899 -0.004604 -In 10.30884 13.0636 7.44739 -0.004604 0.009466 -0.008899 -In 10.30884 7.44739 13.0636 -0.004604 -0.008899 0.009466 -In 7.44739 13.0636 10.30884 -0.008899 0.009466 -0.004604 -In 7.44739 10.30884 13.0636 -0.008899 -0.004604 0.009466 -In 10.24121 10.24121 4.42778 0.000962 0.000962 -0.002349 -In 10.24121 4.42778 10.24121 0.000962 -0.002349 0.000962 -In 4.42778 10.24121 10.24121 -0.002349 0.000962 0.000962 -In 7.29947 7.29947 4.37355 0.000788 0.000788 -0.003738 -In 7.29947 4.37355 7.29947 0.000788 -0.003738 0.000788 -In 4.37355 7.29947 7.29947 -0.003738 0.000788 0.000788 -In 13.09551 13.09551 10.21309 0.008676 0.008676 0.004083 -In 13.09551 10.21309 13.09551 0.008676 0.004083 0.008676 -In 10.21309 13.09551 13.09551 0.004083 0.008676 0.008676 -In 13.10069 7.34432 4.4686 0.003037 -0.000481 -0.002037 -In 13.10069 4.4686 7.34432 0.003037 -0.002037 -0.000481 -In 7.34432 13.10069 4.4686 -0.000481 0.003037 -0.002037 -In 4.4686 13.10069 7.34432 -0.002037 0.003037 -0.000481 -In 7.34432 4.4686 13.10069 -0.000481 -0.002037 0.003037 -In 4.4686 7.34432 13.10069 -0.002037 -0.000481 0.003037 -In 10.23956 4.41286 4.41286 0.003268 -0.005249 -0.005249 -In 4.41286 10.23956 4.41286 -0.005249 0.003268 -0.005249 -In 4.41286 4.41286 10.23956 -0.005249 -0.005249 0.003268 -In 16.07577 10.25406 10.25406 0.002006 0.000575 0.000575 -In 10.25406 16.07577 10.25406 0.000575 0.002006 0.000575 -In 10.25406 10.25406 16.07577 0.000575 0.000575 0.002006 -In 16.07392 7.33822 7.33822 -0.000809 0.002279 0.002279 -In 13.16386 13.16386 4.41932 -0.000578 -0.000578 -0.004675 -In 13.16386 4.41932 13.16386 -0.000578 -0.004675 -0.000578 -In 7.33822 16.07392 7.33822 0.002279 -0.000809 0.002279 -In 7.33822 7.33822 16.07392 0.002279 0.002279 -0.000809 -In 4.41932 13.16386 13.16386 -0.004675 -0.000578 -0.000578 -In 10.23936 7.32978 1.46438 0.002784 -0.000553 -0.000341 -In 7.32978 10.23936 1.46438 -0.000553 0.002784 -0.000341 -In 10.23936 1.46438 7.32978 0.002784 -0.000341 -0.000553 -In 7.32978 1.46438 10.23936 -0.000553 -0.000341 0.002784 -In 1.46438 10.23936 7.32978 -0.000341 0.002784 -0.000553 -In 1.46438 7.32978 10.23936 -0.000341 -0.000553 0.002784 -In 4.38182 4.38182 4.38182 0.001598 0.001598 0.001598 -In 16.07422 13.15834 7.3294 0.005527 0.001132 0.001968 -In 13.15834 16.07422 7.3294 0.001132 0.005527 0.001968 -In 16.07422 7.3294 13.15834 0.005527 0.001968 0.001132 -In 13.15834 7.3294 16.07422 0.001132 0.001968 0.005527 -In 7.3294 16.07422 13.15834 0.001968 0.005527 0.001132 -In 7.3294 13.15834 16.07422 0.001968 0.001132 0.005527 -In 16.06744 10.24612 4.42247 0.00444 -0.001056 -0.003529 -In 16.06744 4.42247 10.24612 0.00444 -0.003529 -0.001056 -In 10.24612 16.06744 4.42247 -0.001056 0.00444 -0.003529 -In 10.24612 4.42247 16.06744 -0.001056 -0.003529 0.00444 -In 4.42247 16.06744 10.24612 -0.003529 0.00444 -0.001056 -In 4.42247 10.24612 16.06744 -0.003529 -0.001056 0.00444 -In 13.16355 10.24468 1.47358 -0.00027 0.000726 0.000667 -In 10.24468 13.16355 1.47358 0.000726 -0.00027 0.000667 -In 13.16355 1.47358 10.24468 -0.00027 0.000667 0.000726 -In 10.24468 1.47358 13.16355 0.000726 0.000667 -0.00027 -In 1.47358 13.16355 10.24468 0.000667 -0.00027 0.000726 -In 1.47358 10.24468 13.16355 0.000667 0.000726 -0.00027 -In 7.32125 4.38849 1.45032 0.00051 0.001594 -0.001707 -In 7.32125 1.45032 4.38849 0.00051 -0.001707 0.001594 -In 4.38849 7.32125 1.45032 0.001594 0.00051 -0.001707 -In 4.38849 1.45032 7.32125 0.001594 -0.001707 0.00051 -In 1.45032 7.32125 4.38849 -0.001707 0.00051 0.001594 -In 1.45032 4.38849 7.32125 -0.001707 0.001594 0.00051 -In 16.09638 13.16954 13.16954 0.00053 0.000318 0.000318 -In 13.16954 16.09638 13.16954 0.000318 0.00053 0.000318 -In 13.16954 13.16954 16.09638 0.000318 0.000318 0.00053 -In 16.07665 4.40136 4.40136 -0.000189 0.002197 0.002197 -In 4.40136 16.07665 4.40136 0.002197 -0.000189 0.002197 -In 4.40136 4.40136 16.07665 0.002197 0.002197 -0.000189 -In 13.15897 4.40757 1.47118 0.001442 0.002442 0.001238 -In 13.15897 1.47118 4.40757 0.001442 0.001238 0.002442 -In 4.40757 13.15897 1.47118 0.002442 0.001442 0.001238 -In 1.47118 13.15897 4.40757 0.001238 0.001442 0.002442 -In 4.40757 1.47118 13.15897 0.002442 0.001238 0.001442 -In 1.47118 4.40757 13.15897 0.001238 0.002442 0.001442 -In 16.08358 16.08358 10.24691 0.004127 0.004127 0.00291 -In 16.08358 10.24691 16.08358 0.004127 0.00291 0.004127 -In 10.24691 16.08358 16.08358 0.00291 0.004127 0.004127 -In 16.07249 7.3318 1.47516 -0.000466 -0.000618 0.000447 -In 16.07249 1.47516 7.3318 -0.000466 0.000447 -0.000618 -In 7.3318 16.07249 1.47516 -0.000618 -0.000466 0.000447 -In 1.47516 16.07249 7.3318 0.000447 -0.000466 -0.000618 -In 7.3318 1.47516 16.07249 -0.000618 0.000447 -0.000466 -In 1.47516 7.3318 16.07249 0.000447 -0.000618 -0.000466 -In 10.2422 1.46692 1.46692 0.001874 -0.001171 -0.001171 -In 1.46692 10.2422 1.46692 -0.001171 0.001874 -0.001171 -In 1.46692 1.46692 10.2422 -0.001171 -0.001171 0.001874 -In 16.09421 16.09421 4.40365 0.000304 0.000304 0.001482 -In 16.09421 4.40365 16.09421 0.000304 0.001482 0.000304 -In 16.10048 13.16723 1.47631 -0.001856 0.00136 -0.000255 -In 4.40365 16.09421 16.09421 0.001482 0.000304 0.000304 -In 13.16723 16.10048 1.47631 0.00136 -0.001856 -0.000255 -In 16.10048 1.47631 13.16723 -0.001856 -0.000255 0.00136 -In 13.16723 1.47631 16.10048 0.00136 -0.000255 -0.001856 -In 1.47631 16.10048 13.16723 -0.000255 -0.001856 0.00136 -In 1.47631 13.16723 16.10048 -0.000255 0.00136 -0.001856 -In 4.39668 1.45783 1.45783 0.001263 0.00104 0.00104 -In 1.45783 4.39668 1.45783 0.00104 0.001263 0.00104 -In 1.45783 1.45783 4.39668 0.00104 0.00104 0.001263 -In 16.10209 16.10209 16.10209 0.000594 0.000594 0.000594 -In 16.09289 1.46816 1.46816 0.001064 0.001746 0.001746 -In 1.46816 16.09289 1.46816 0.001746 0.001064 0.001746 -In 1.46816 1.46816 16.09289 0.001746 0.001746 0.001064 -P 11.52687 11.52687 9.03589 0.003996 0.003996 -0.003488 -P 11.52687 9.03589 11.52687 0.003996 -0.003488 0.003996 -P 9.03589 11.52687 11.52687 -0.003488 0.003996 0.003996 -P 11.61864 8.79126 5.97534 0.00081 -0.006321 -0.010282 -P 11.61864 5.97534 8.79126 0.00081 -0.010282 -0.006321 -P 8.79126 11.61864 5.97534 -0.006321 0.00081 -0.010282 -P 8.79126 5.97534 11.61864 -0.006321 -0.010282 0.00081 -P 5.97534 11.61864 8.79126 -0.010282 0.00081 -0.006321 -P 5.97534 8.79126 11.61864 -0.010282 -0.006321 0.00081 -P 8.7517 5.87045 5.87045 -0.000979 -0.006086 -0.006086 -P 5.87045 8.7517 5.87045 -0.006086 -0.000979 -0.006086 -P 5.87045 5.87045 8.7517 -0.006086 -0.006086 -0.000979 -P 14.60621 8.79655 8.79655 0.010972 -0.002336 -0.002336 -P 8.79655 14.60621 8.79655 -0.002336 0.010972 -0.002336 -P 8.79655 8.79655 14.60621 -0.002336 -0.002336 0.010972 -P 8.78073 8.78073 2.94092 0.001228 0.001228 -0.002742 -P 8.78073 2.94092 8.78073 0.001228 -0.002742 0.001228 -P 2.94092 8.78073 8.78073 -0.002742 0.001228 0.001228 -P 14.6255 11.71985 11.71985 0.007393 0.000945 0.000945 -P 11.71985 14.6255 11.71985 0.000945 0.007393 0.000945 -P 11.71985 11.71985 14.6255 0.000945 0.000945 0.007393 -P 14.58571 11.68355 5.90275 0.010568 0.0065 -0.010606 -P 11.68355 14.58571 5.90275 0.0065 0.010568 -0.010606 -P 14.58571 5.90275 11.68355 0.010568 -0.010606 0.0065 -P 11.68355 5.90275 14.58571 0.0065 -0.010606 0.010568 -P 5.90275 14.58571 11.68355 -0.010606 0.010568 0.0065 -P 5.90275 11.68355 14.58571 -0.010606 0.0065 0.010568 -P 14.61408 5.8714 5.8714 8.4e-5 0.000678 0.000678 -P 11.70035 11.70035 2.94782 -0.00146 -0.00146 -0.000279 -P 11.70035 2.94782 11.70035 -0.00146 -0.000279 -0.00146 -P 5.8714 14.61408 5.8714 0.000678 8.4e-5 0.000678 -P 5.8714 5.8714 14.61408 0.000678 0.000678 8.4e-5 -P 2.94782 11.70035 11.70035 -0.000279 -0.00146 -0.00146 -P 11.6975 5.87263 2.94454 0.000924 0.001086 -4.1e-5 -P 11.6975 2.94454 5.87263 0.000924 -4.1e-5 0.001086 -P 5.87263 11.6975 2.94454 0.001086 0.000924 -4.1e-5 -P 2.94454 11.6975 5.87263 -4.1e-5 0.000924 0.001086 -P 5.87263 2.94454 11.6975 0.001086 -4.1e-5 0.000924 -P 2.94454 5.87263 11.6975 -4.1e-5 0.001086 0.000924 -P 5.8414 5.8414 2.90764 -0.002246 -0.002246 -0.002844 -P 5.8414 2.90764 5.8414 -0.002246 -0.002844 -0.002246 -P 2.90764 5.8414 5.8414 -0.002844 -0.002246 -0.002246 -P 14.60796 14.60796 8.80273 0.007516 0.007516 -0.004467 -P 14.60796 8.80273 14.60796 0.007516 -0.004467 0.007516 -P 8.80273 14.60796 14.60796 -0.004467 0.007516 0.007516 -P 14.59575 8.77651 2.96831 -0.001539 -0.000749 -0.002513 -P 14.59575 2.96831 8.77651 -0.001539 -0.002513 -0.000749 -P 8.77651 14.59575 2.96831 -0.000749 -0.001539 -0.002513 -P 8.77651 2.96831 14.59575 -0.000749 -0.002513 -0.001539 -P 2.96831 14.59575 8.77651 -0.002513 -0.001539 -0.000749 -P 2.96831 8.77651 14.59575 -0.002513 -0.000749 -0.001539 -P 8.78024 2.93703 2.93703 -0.002434 -0.001924 -0.001924 -P 2.93703 8.78024 2.93703 -0.001924 -0.002434 -0.001924 -P 2.93703 2.93703 8.78024 -0.001924 -0.001924 -0.002434 -P 17.55928 11.70578 8.78674 -0.000723 -0.000962 0.0019 -P 17.55928 8.78674 11.70578 -0.000723 0.0019 -0.000962 -P 11.70578 17.55928 8.78674 -0.000962 -0.000723 0.0019 -P 8.78674 17.55928 11.70578 0.0019 -0.000723 -0.000962 -P 11.70578 8.78674 17.55928 -0.000962 0.0019 -0.000723 -P 8.78674 11.70578 17.55928 0.0019 -0.000962 -0.000723 -P 17.55367 8.78268 5.86398 -0.001035 -0.001964 0.002254 -P 17.55367 5.86398 8.78268 -0.001035 0.002254 -0.001964 -P 8.78268 17.55367 5.86398 -0.001964 -0.001035 0.002254 -P 5.86398 17.55367 8.78268 0.002254 -0.001035 -0.001964 -P 8.78268 5.86398 17.55367 -0.001964 0.002254 -0.001035 -P 5.86398 8.78268 17.55367 0.002254 -0.001964 -0.001035 -P 14.64126 14.64126 14.64126 -0.002091 -0.002091 -0.002091 -P 14.62843 14.62843 2.94224 -0.001806 -0.001806 0.000377 -P 14.62843 2.94224 14.62843 -0.001806 0.000377 -0.001806 -P 2.94224 14.62843 14.62843 0.000377 -0.001806 -0.001806 -P 14.62237 2.93142 2.93142 -0.000265 0.001131 0.001131 -P 2.93142 14.62237 2.93142 0.001131 -0.000265 0.001131 -P 2.93142 2.93142 14.62237 0.001131 0.001131 -0.000265 -P 2.91849 2.91849 2.91849 -0.001354 -0.001354 -0.001354 -P 0.0101 14.63512 11.70734 -0.001313 -0.004057 0.00097 -P 0.0101 11.70734 14.63512 -0.001313 0.00097 -0.004057 -P 14.63512 0.0101 11.70734 -0.004057 -0.001313 0.00097 -P 14.63512 11.70734 0.0101 -0.004057 0.00097 -0.001313 -P 11.70734 0.0101 14.63512 0.00097 -0.001313 -0.004057 -P 11.70734 14.63512 0.0101 0.00097 -0.004057 -0.001313 -P 17.55583 14.62139 5.86663 -0.001154 -0.0021 0.000933 -P 14.62139 17.55583 5.86663 -0.0021 -0.001154 0.000933 -P 17.55583 5.86663 14.62139 -0.001154 0.000933 -0.0021 -P 14.62139 5.86663 17.55583 -0.0021 0.000933 -0.001154 -P 17.55607 11.69657 2.94751 -0.000236 0.001756 -0.000985 -P 5.86663 17.55583 14.62139 0.000933 -0.001154 -0.0021 -P 5.86663 14.62139 17.55583 0.000933 -0.0021 -0.001154 -P 11.69657 17.55607 2.94751 0.001756 -0.000236 -0.000985 -P 17.55607 2.94751 11.69657 -0.000236 -0.000985 0.001756 -P 11.69657 2.94751 17.55607 0.001756 -0.000985 -0.000236 -P 17.54639 5.857 2.92527 -0.002859 -0.002223 -0.000504 -P 2.94751 17.55607 11.69657 -0.000985 -0.000236 0.001756 -P 17.54639 2.92527 5.857 -0.002859 -0.000504 -0.002223 -P 2.94751 11.69657 17.55607 -0.000985 0.001756 -0.000236 -P 5.857 17.54639 2.92527 -0.002223 -0.002859 -0.000504 -P 2.92527 17.54639 5.857 -0.000504 -0.002859 -0.002223 -P 5.857 2.92527 17.54639 -0.002223 -0.000504 -0.002859 -P 2.92527 5.857 17.54639 -0.000504 -0.002223 -0.002859 -P 17.55658 17.55658 8.7816 -0.001101 -0.001101 -0.001773 -P 17.55658 8.7816 17.55658 -0.001101 -0.001773 -0.001101 -P 8.7816 17.55658 17.55658 -0.001773 -0.001101 -0.001101 -P 0.00476 0.00476 14.6305 -0.000935 -0.000935 0.000272 -P 0.00476 14.6305 0.00476 -0.000935 0.000272 -0.000935 -P 14.6305 0.00476 0.00476 0.000272 -0.000935 -0.000935 -P 17.55696 17.55696 2.92997 -0.000751 -0.000751 -0.000603 -P 17.55696 2.92997 17.55696 -0.000751 -0.000603 -0.000751 -P 2.92997 17.55696 17.55696 -0.000603 -0.000751 -0.000751 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.46182118 stress="-10.21843 -0.13101 -0.13101 -0.13101 -10.21843 -0.13101 -0.13101 -0.13101 -10.21843" pbc="T T T" -In 10.58624 7.04425 7.04425 0.050579 -0.052286 -0.052286 -In 7.04425 10.58624 7.04425 -0.052286 0.050579 -0.052286 -In 7.04425 7.04425 10.58624 -0.052286 -0.052286 0.050579 -In 13.11655 10.3814 7.47445 -0.008453 -0.00876 -0.009516 -In 13.11655 7.47445 10.3814 -0.008453 -0.009516 -0.00876 -In 10.3814 13.11655 7.47445 -0.00876 -0.008453 -0.009516 -In 10.3814 7.47445 13.11655 -0.00876 -0.009516 -0.008453 -In 7.47445 13.11655 10.3814 -0.009516 -0.008453 -0.00876 -In 7.47445 10.3814 13.11655 -0.009516 -0.00876 -0.008453 -In 10.2328 10.2328 4.36246 0.009837 0.009837 0.012397 -In 10.2328 4.36246 10.2328 0.009837 0.012397 0.009837 -In 4.36246 10.2328 10.2328 0.012397 0.009837 0.009837 -In 7.33955 7.33955 4.34559 -0.007754 -0.007754 0.014209 -In 7.33955 4.34559 7.33955 -0.007754 0.014209 -0.007754 -In 4.34559 7.33955 7.33955 0.014209 -0.007754 -0.007754 -In 13.0626 13.0626 10.17672 -0.002023 -0.002023 0.001872 -In 13.0626 10.17672 13.0626 -0.002023 0.001872 -0.002023 -In 10.17672 13.0626 13.0626 0.001872 -0.002023 -0.002023 -In 13.20558 7.33083 4.37243 -0.016349 -0.002055 0.016197 -In 13.20558 4.37243 7.33083 -0.016349 0.016197 -0.002055 -In 7.33083 13.20558 4.37243 -0.002055 -0.016349 0.016197 -In 4.37243 13.20558 7.33083 0.016197 -0.016349 -0.002055 -In 7.33083 4.37243 13.20558 -0.002055 0.016197 -0.016349 -In 4.37243 7.33083 13.20558 0.016197 -0.002055 -0.016349 -In 10.26179 4.3604 4.3604 -0.004537 0.015 0.015 -In 4.3604 10.26179 4.3604 0.015 -0.004537 0.015 -In 4.3604 4.3604 10.26179 0.015 0.015 -0.004537 -In 16.06983 10.25463 10.25463 -0.000261 -0.00251 -0.00251 -In 10.25463 16.06983 10.25463 -0.00251 -0.000261 -0.00251 -In 10.25463 10.25463 16.06983 -0.00251 -0.00251 -0.000261 -In 16.07799 7.34296 7.34296 0.006534 -0.005875 -0.005875 -In 13.17791 13.17791 4.4148 -0.002773 -0.002773 -0.004953 -In 13.17791 4.4148 13.17791 -0.002773 -0.004953 -0.002773 -In 7.34296 16.07799 7.34296 -0.005875 0.006534 -0.005875 -In 7.34296 7.34296 16.07799 -0.005875 -0.005875 0.006534 -In 4.4148 13.17791 13.17791 -0.004953 -0.002773 -0.002773 -In 10.26497 7.3151 1.43744 -0.002553 0.000532 0.004358 -In 7.3151 10.26497 1.43744 0.000532 -0.002553 0.004358 -In 10.26497 1.43744 7.3151 -0.002553 0.004358 0.000532 -In 7.3151 1.43744 10.26497 0.000532 0.004358 -0.002553 -In 1.43744 10.26497 7.3151 0.004358 -0.002553 0.000532 -In 1.43744 7.3151 10.26497 0.004358 0.000532 -0.002553 -In 4.39322 4.39322 4.39322 0.00091 0.00091 0.00091 -In 16.08049 13.18237 7.32402 0.000599 -0.004887 0.000224 -In 13.18237 16.08049 7.32402 -0.004887 0.000599 0.000224 -In 16.08049 7.32402 13.18237 0.000599 0.000224 -0.004887 -In 13.18237 7.32402 16.08049 -0.004887 0.000224 0.000599 -In 7.32402 16.08049 13.18237 0.000224 0.000599 -0.004887 -In 7.32402 13.18237 16.08049 0.000224 -0.004887 0.000599 -In 16.08742 10.25926 4.41066 0.003509 -0.002342 -0.00455 -In 16.08742 4.41066 10.25926 0.003509 -0.00455 -0.002342 -In 10.25926 16.08742 4.41066 -0.002342 0.003509 -0.00455 -In 10.25926 4.41066 16.08742 -0.002342 -0.00455 0.003509 -In 4.41066 16.08742 10.25926 -0.00455 0.003509 -0.002342 -In 4.41066 10.25926 16.08742 -0.00455 -0.002342 0.003509 -In 13.16672 10.25335 1.45388 -0.000879 0.002154 0.004112 -In 10.25335 13.16672 1.45388 0.002154 -0.000879 0.004112 -In 13.16672 1.45388 10.25335 -0.000879 0.004112 0.002154 -In 10.25335 1.45388 13.16672 0.002154 0.004112 -0.000879 -In 1.45388 13.16672 10.25335 0.004112 -0.000879 0.002154 -In 1.45388 10.25335 13.16672 0.004112 0.002154 -0.000879 -In 7.32405 4.3978 1.45459 -0.004474 6.4e-5 0.005046 -In 7.32405 1.45459 4.3978 -0.004474 0.005046 6.4e-5 -In 4.3978 7.32405 1.45459 6.4e-5 -0.004474 0.005046 -In 4.3978 1.45459 7.32405 6.4e-5 0.005046 -0.004474 -In 1.45459 7.32405 4.3978 0.005046 -0.004474 6.4e-5 -In 1.45459 4.3978 7.32405 0.005046 6.4e-5 -0.004474 -In 16.06635 13.15325 13.15325 0.005188 0.003469 0.003469 -In 13.15325 16.06635 13.15325 0.003469 0.005188 0.003469 -In 13.15325 13.15325 16.06635 0.003469 0.003469 0.005188 -In 16.09809 4.39267 4.39267 -0.000185 0.002252 0.002252 -In 4.39267 16.09809 4.39267 0.002252 -0.000185 0.002252 -In 4.39267 4.39267 16.09809 0.002252 0.002252 -0.000185 -In 13.1783 4.39029 1.45927 -0.004673 0.004245 0.004621 -In 13.1783 1.45927 4.39029 -0.004673 0.004621 0.004245 -In 4.39029 13.1783 1.45927 0.004245 -0.004673 0.004621 -In 1.45927 13.1783 4.39029 0.004621 -0.004673 0.004245 -In 4.39029 1.45927 13.1783 0.004245 0.004621 -0.004673 -In 1.45927 4.39029 13.1783 0.004621 0.004245 -0.004673 -In 16.07134 16.07134 10.24358 0.002959 0.002959 -0.001851 -In 16.07134 10.24358 16.07134 0.002959 -0.001851 0.002959 -In 10.24358 16.07134 16.07134 -0.001851 0.002959 0.002959 -In 16.10383 7.31897 1.45707 -0.000581 -0.000671 0.002313 -In 16.10383 1.45707 7.31897 -0.000581 0.002313 -0.000671 -In 7.31897 16.10383 1.45707 -0.000671 -0.000581 0.002313 -In 1.45707 16.10383 7.31897 0.002313 -0.000581 -0.000671 -In 7.31897 1.45707 16.10383 -0.000671 0.002313 -0.000581 -In 1.45707 7.31897 16.10383 0.002313 -0.000671 -0.000581 -In 10.25575 1.45298 1.45298 -0.001943 0.002997 0.002997 -In 1.45298 10.25575 1.45298 0.002997 -0.001943 0.002997 -In 1.45298 1.45298 10.25575 0.002997 0.002997 -0.001943 -In 16.09714 16.09714 4.38917 0.000889 0.000889 0.001528 -In 16.09714 4.38917 16.09714 0.000889 0.001528 0.000889 -In 16.09242 13.17075 1.45901 0.003688 0.000539 0.002863 -In 4.38917 16.09714 16.09714 0.001528 0.000889 0.000889 -In 13.17075 16.09242 1.45901 0.000539 0.003688 0.002863 -In 16.09242 1.45901 13.17075 0.003688 0.002863 0.000539 -In 13.17075 1.45901 16.09242 0.000539 0.002863 0.003688 -In 1.45901 16.09242 13.17075 0.002863 0.003688 0.000539 -In 1.45901 13.17075 16.09242 0.002863 0.000539 0.003688 -In 4.39165 1.46457 1.46457 -0.000109 -2.0e-6 -2.0e-6 -In 1.46457 4.39165 1.46457 -2.0e-6 -0.000109 -2.0e-6 -In 1.46457 1.46457 4.39165 -2.0e-6 -2.0e-6 -0.000109 -In 16.0915 16.0915 16.0915 0.004123 0.004123 0.004123 -In 16.09839 1.46165 1.46165 -0.000725 0.002048 0.002048 -In 1.46165 16.09839 1.46165 0.002048 -0.000725 0.002048 -In 1.46165 1.46165 16.09839 0.002048 0.002048 -0.000725 -P 11.47436 11.47436 9.02137 0.070884 0.070884 -0.056267 -P 11.47436 9.02137 11.47436 0.070884 -0.056267 0.070884 -P 9.02137 11.47436 11.47436 -0.056267 0.070884 0.070884 -P 11.7708 8.86122 5.85423 -0.000679 -0.007345 -0.002625 -P 11.7708 5.85423 8.86122 -0.000679 -0.002625 -0.007345 -P 8.86122 11.7708 5.85423 -0.007345 -0.000679 -0.002625 -P 8.86122 5.85423 11.7708 -0.007345 -0.002625 -0.000679 -P 5.85423 11.7708 8.86122 -0.002625 -0.000679 -0.007345 -P 5.85423 8.86122 11.7708 -0.002625 -0.007345 -0.000679 -P 8.75892 5.84498 5.84498 0.011495 -0.007658 -0.007658 -P 5.84498 8.75892 5.84498 -0.007658 0.011495 -0.007658 -P 5.84498 5.84498 8.75892 -0.007658 -0.007658 0.011495 -P 14.61213 8.791 8.791 -0.002707 0.012677 0.012677 -P 8.791 14.61213 8.791 0.012677 -0.002707 0.012677 -P 8.791 8.791 14.61213 0.012677 0.012677 -0.002707 -P 8.78755 8.78755 2.88972 0.002121 0.002121 -0.003905 -P 8.78755 2.88972 8.78755 0.002121 -0.003905 0.002121 -P 2.88972 8.78755 8.78755 -0.003905 0.002121 0.002121 -P 14.59663 11.70437 11.70437 -0.003065 -0.006639 -0.006639 -P 11.70437 14.59663 11.70437 -0.006639 -0.003065 -0.006639 -P 11.70437 11.70437 14.59663 -0.006639 -0.006639 -0.003065 -P 14.61801 11.70011 5.8791 -0.007505 0.002778 0.012551 -P 11.70011 14.61801 5.8791 0.002778 -0.007505 0.012551 -P 14.61801 5.8791 11.70011 -0.007505 0.012551 0.002778 -P 11.70011 5.8791 14.61801 0.002778 0.012551 -0.007505 -P 5.8791 14.61801 11.70011 0.012551 -0.007505 0.002778 -P 5.8791 11.70011 14.61801 0.012551 0.002778 -0.007505 -P 14.63925 5.86153 5.86153 0.000463 -0.001261 -0.001261 -P 11.71386 11.71386 2.93677 0.001248 0.001248 -0.005193 -P 11.71386 2.93677 11.71386 0.001248 -0.005193 0.001248 -P 5.86153 14.63925 5.86153 -0.001261 0.000463 -0.001261 -P 5.86153 5.86153 14.63925 -0.001261 -0.001261 0.000463 -P 2.93677 11.71386 11.71386 -0.005193 0.001248 0.001248 -P 11.71504 5.86316 2.93046 0.005058 -0.001311 -0.004188 -P 11.71504 2.93046 5.86316 0.005058 -0.004188 -0.001311 -P 5.86316 11.71504 2.93046 -0.001311 0.005058 -0.004188 -P 2.93046 11.71504 5.86316 -0.004188 0.005058 -0.001311 -P 5.86316 2.93046 11.71504 -0.001311 -0.004188 0.005058 -P 2.93046 5.86316 11.71504 -0.004188 -0.001311 0.005058 -P 5.85745 5.85745 2.93036 0.000366 0.000366 -0.008035 -P 5.85745 2.93036 5.85745 0.000366 -0.008035 0.000366 -P 2.93036 5.85745 5.85745 -0.008035 0.000366 0.000366 -P 14.59851 14.59851 8.8043 -0.005923 -0.005923 0.002813 -P 14.59851 8.8043 14.59851 -0.005923 0.002813 -0.005923 -P 8.8043 14.59851 14.59851 0.002813 -0.005923 -0.005923 -P 14.64864 8.79932 2.91547 -0.000209 8.2e-5 7.8e-5 -P 14.64864 2.91547 8.79932 -0.000209 7.8e-5 8.2e-5 -P 8.79932 14.64864 2.91547 8.2e-5 -0.000209 7.8e-5 -P 8.79932 2.91547 14.64864 8.2e-5 7.8e-5 -0.000209 -P 2.91547 14.64864 8.79932 7.8e-5 -0.000209 8.2e-5 -P 2.91547 8.79932 14.64864 7.8e-5 8.2e-5 -0.000209 -P 8.7752 2.91684 2.91684 0.005431 -0.001068 -0.001068 -P 2.91684 8.7752 2.91684 -0.001068 0.005431 -0.001068 -P 2.91684 2.91684 8.7752 -0.001068 -0.001068 0.005431 -P 17.54889 11.71478 8.78815 -0.004504 0.000877 0.001454 -P 17.54889 8.78815 11.71478 -0.004504 0.001454 0.000877 -P 11.71478 17.54889 8.78815 0.000877 -0.004504 0.001454 -P 8.78815 17.54889 11.71478 0.001454 -0.004504 0.000877 -P 11.71478 8.78815 17.54889 0.000877 0.001454 -0.004504 -P 8.78815 11.71478 17.54889 0.001454 0.000877 -0.004504 -P 17.55328 8.78218 5.85931 -0.003636 0.001942 0.001695 -P 17.55328 5.85931 8.78218 -0.003636 0.001695 0.001942 -P 8.78218 17.55328 5.85931 0.001942 -0.003636 0.001695 -P 5.85931 17.55328 8.78218 0.001695 -0.003636 0.001942 -P 8.78218 5.85931 17.55328 0.001942 0.001695 -0.003636 -P 5.85931 8.78218 17.55328 0.001695 0.001942 -0.003636 -P 14.6314 14.6314 14.6314 -0.002237 -0.002237 -0.002237 -P 14.63264 14.63264 2.92829 -0.001896 -0.001896 0.003503 -P 14.63264 2.92829 14.63264 -0.001896 0.003503 -0.001896 -P 2.92829 14.63264 14.63264 0.003503 -0.001896 -0.001896 -P 14.63737 2.92877 2.92877 0.000998 -0.001657 -0.001657 -P 2.92877 14.63737 2.92877 -0.001657 0.000998 -0.001657 -P 2.92877 2.92877 14.63737 -0.001657 -0.001657 0.000998 -P 2.93111 2.93111 2.93111 -0.000243 -0.000243 -0.000243 -P 17.55272 14.62966 11.71353 -0.00451 -0.000562 0.000297 -P 17.55272 11.71353 14.62966 -0.00451 0.000297 -0.000562 -P 14.62966 17.55272 11.71353 -0.000562 -0.00451 0.000297 -P 14.62966 11.71353 17.55272 -0.000562 0.000297 -0.00451 -P 11.71353 17.55272 14.62966 0.000297 -0.00451 -0.000562 -P 11.71353 14.62966 17.55272 0.000297 -0.000562 -0.00451 -P 17.55978 14.63631 5.85842 -0.00449 0.000309 0.002199 -P 14.63631 17.55978 5.85842 0.000309 -0.00449 0.002199 -P 17.55978 5.85842 14.63631 -0.00449 0.002199 0.000309 -P 14.63631 5.85842 17.55978 0.000309 0.002199 -0.00449 -P 17.55704 11.70985 2.93228 -0.002966 0.000261 -0.002094 -P 5.85842 17.55978 14.63631 0.002199 -0.00449 0.000309 -P 5.85842 14.63631 17.55978 0.002199 0.000309 -0.00449 -P 11.70985 17.55704 2.93228 0.000261 -0.002966 -0.002094 -P 17.55704 2.93228 11.70985 -0.002966 -0.002094 0.000261 -P 11.70985 2.93228 17.55704 0.000261 -0.002094 -0.002966 -P 0.00255 5.85654 2.92987 -0.003001 0.000658 -0.002504 -P 2.93228 17.55704 11.70985 -0.002094 -0.002966 0.000261 -P 0.00255 2.92987 5.85654 -0.003001 -0.002504 0.000658 -P 2.93228 11.70985 17.55704 -0.002094 0.000261 -0.002966 -P 5.85654 0.00255 2.92987 0.000658 -0.003001 -0.002504 -P 2.92987 0.00255 5.85654 -0.002504 -0.003001 0.000658 -P 5.85654 2.92987 0.00255 0.000658 -0.002504 -0.003001 -P 2.92987 5.85654 0.00255 -0.002504 0.000658 -0.003001 -P 17.5509 17.5509 8.7914 -0.004473 -0.004473 0.005165 -P 17.5509 8.7914 17.5509 -0.004473 0.005165 -0.004473 -P 8.7914 17.5509 17.5509 0.005165 -0.004473 -0.004473 -P 17.56085 17.56085 14.63505 -0.001002 -0.001002 -0.000499 -P 17.56085 14.63505 17.56085 -0.001002 -0.000499 -0.001002 -P 14.63505 17.56085 17.56085 -0.000499 -0.001002 -0.001002 -P 0.00202 0.00202 2.92834 -0.000294 -0.000294 0.001342 -P 0.00202 2.92834 0.00202 -0.000294 0.001342 -0.000294 -P 2.92834 0.00202 0.00202 0.001342 -0.000294 -0.000294 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.46506685 stress="-10.15952 -0.14206 -0.14206 -0.14206 -10.15952 -0.14206 -0.14206 -0.14206 -10.15952" pbc="T T T" -In 10.58868 7.04173 7.04173 0.042718 -0.044783 -0.044783 -In 7.04173 10.58868 7.04173 -0.044783 0.042718 -0.044783 -In 7.04173 7.04173 10.58868 -0.044783 -0.044783 0.042718 -In 13.11614 10.38098 7.47399 0.003895 -0.010962 -0.012989 -In 13.11614 7.47399 10.38098 0.003895 -0.012989 -0.010962 -In 10.38098 13.11614 7.47399 -0.010962 0.003895 -0.012989 -In 10.38098 7.47399 13.11614 -0.010962 -0.012989 0.003895 -In 7.47399 13.11614 10.38098 -0.012989 0.003895 -0.010962 -In 7.47399 10.38098 13.11614 -0.012989 -0.010962 0.003895 -In 10.23328 10.23328 4.36306 0.005035 0.005035 0.003432 -In 10.23328 4.36306 10.23328 0.005035 0.003432 0.005035 -In 4.36306 10.23328 10.23328 0.003432 0.005035 0.005035 -In 7.33917 7.33917 4.34628 -0.002099 -0.002099 0.00435 -In 7.33917 4.34628 7.33917 -0.002099 0.00435 -0.002099 -In 4.34628 7.33917 7.33917 0.00435 -0.002099 -0.002099 -In 13.0625 13.0625 10.17681 0.010174 0.010174 0.006398 -In 13.0625 10.17681 13.0625 0.010174 0.006398 0.010174 -In 10.17681 13.0625 13.0625 0.006398 0.010174 0.010174 -In 13.20479 7.33073 4.37321 -0.005893 8.5e-5 0.005828 -In 13.20479 4.37321 7.33073 -0.005893 0.005828 8.5e-5 -In 7.33073 13.20479 4.37321 8.5e-5 -0.005893 0.005828 -In 4.37321 13.20479 7.33073 0.005828 -0.005893 8.5e-5 -In 7.33073 4.37321 13.20479 8.5e-5 0.005828 -0.005893 -In 4.37321 7.33073 13.20479 0.005828 8.5e-5 -0.005893 -In 10.26157 4.36112 4.36112 -0.000544 0.004804 0.004804 -In 4.36112 10.26157 4.36112 0.004804 -0.000544 0.004804 -In 4.36112 4.36112 10.26157 0.004804 0.004804 -0.000544 -In 16.06981 10.25451 10.25451 0.001101 0.000124 0.000124 -In 10.25451 16.06981 10.25451 0.000124 0.001101 0.000124 -In 10.25451 10.25451 16.06981 0.000124 0.000124 0.001101 -In 16.0783 7.34268 7.34268 0.000149 5.5e-5 5.5e-5 -In 13.17778 13.17778 4.41456 -0.001674 -0.001674 -0.000598 -In 13.17778 4.41456 13.17778 -0.001674 -0.000598 -0.001674 -In 7.34268 16.0783 7.34268 5.5e-5 0.000149 5.5e-5 -In 7.34268 7.34268 16.0783 5.5e-5 5.5e-5 0.000149 -In 4.41456 13.17778 13.17778 -0.000598 -0.001674 -0.001674 -In 10.26484 7.31512 1.43765 -0.00045 0.001589 0.000815 -In 7.31512 10.26484 1.43765 0.001589 -0.00045 0.000815 -In 10.26484 1.43765 7.31512 -0.00045 0.000815 0.001589 -In 7.31512 1.43765 10.26484 0.001589 0.000815 -0.00045 -In 1.43765 10.26484 7.31512 0.000815 -0.00045 0.001589 -In 1.43765 7.31512 10.26484 0.000815 0.001589 -0.00045 -In 4.39327 4.39327 4.39327 0.000153 0.000153 0.000153 -In 16.08052 13.18213 7.32403 -0.001791 -0.00159 0.002441 -In 13.18213 16.08052 7.32403 -0.00159 -0.001791 0.002441 -In 16.08052 7.32403 13.18213 -0.001791 0.002441 -0.00159 -In 13.18213 7.32403 16.08052 -0.00159 0.002441 -0.001791 -In 7.32403 16.08052 13.18213 0.002441 -0.001791 -0.00159 -In 7.32403 13.18213 16.08052 0.002441 -0.00159 -0.001791 -In 16.08759 10.25915 4.41044 -0.001509 0.001821 -0.000779 -In 16.08759 4.41044 10.25915 -0.001509 -0.000779 0.001821 -In 10.25915 16.08759 4.41044 0.001821 -0.001509 -0.000779 -In 10.25915 4.41044 16.08759 0.001821 -0.000779 -0.001509 -In 4.41044 16.08759 10.25915 -0.000779 -0.001509 0.001821 -In 4.41044 10.25915 16.08759 -0.000779 0.001821 -0.001509 -In 13.16668 10.25345 1.45408 0.001121 0.000213 0.000344 -In 10.25345 13.16668 1.45408 0.000213 0.001121 0.000344 -In 13.16668 1.45408 10.25345 0.001121 0.000344 0.000213 -In 10.25345 1.45408 13.16668 0.000213 0.000344 0.001121 -In 1.45408 13.16668 10.25345 0.000344 0.001121 0.000213 -In 1.45408 10.25345 13.16668 0.000344 0.000213 0.001121 -In 7.32384 4.39781 1.45483 -7.6e-5 -0.001586 0.000868 -In 7.32384 1.45483 4.39781 -7.6e-5 0.000868 -0.001586 -In 4.39781 7.32384 1.45483 -0.001586 -7.6e-5 0.000868 -In 4.39781 1.45483 7.32384 -0.001586 0.000868 -7.6e-5 -In 1.45483 7.32384 4.39781 0.000868 -7.6e-5 -0.001586 -In 1.45483 4.39781 7.32384 0.000868 -0.001586 -7.6e-5 -In 16.0666 13.15342 13.15342 0.000348 0.000411 0.000411 -In 13.15342 16.0666 13.15342 0.000411 0.000348 0.000411 -In 13.15342 13.15342 16.0666 0.000411 0.000411 0.000348 -In 16.09808 4.39278 4.39278 -0.000233 -3.9e-5 -3.9e-5 -In 4.39278 16.09808 4.39278 -3.9e-5 -0.000233 -3.9e-5 -In 4.39278 4.39278 16.09808 -3.9e-5 -3.9e-5 -0.000233 -In 13.17807 4.39049 1.45949 -0.000654 0.001305 0.000154 -In 13.17807 1.45949 4.39049 -0.000654 0.000154 0.001305 -In 4.39049 13.17807 1.45949 0.001305 -0.000654 0.000154 -In 1.45949 13.17807 4.39049 0.000154 -0.000654 0.001305 -In 4.39049 1.45949 13.17807 0.001305 0.000154 -0.000654 -In 1.45949 4.39049 13.17807 0.000154 0.001305 -0.000654 -In 16.07148 16.07148 10.24349 -0.001351 -0.001351 -0.002777 -In 16.07148 10.24349 16.07148 -0.001351 -0.002777 -0.001351 -In 10.24349 16.07148 16.07148 -0.002777 -0.001351 -0.001351 -In 16.1038 7.31894 1.45718 -0.001387 0.001362 -0.000481 -In 16.1038 1.45718 7.31894 -0.001387 -0.000481 0.001362 -In 7.31894 16.1038 1.45718 0.001362 -0.001387 -0.000481 -In 1.45718 16.1038 7.31894 -0.000481 -0.001387 0.001362 -In 7.31894 1.45718 16.1038 0.001362 -0.000481 -0.001387 -In 1.45718 7.31894 16.1038 -0.000481 0.001362 -0.001387 -In 10.25566 1.45313 1.45313 -0.000575 0.000223 0.000223 -In 1.45313 10.25566 1.45313 0.000223 -0.000575 0.000223 -In 1.45313 1.45313 10.25566 0.000223 0.000223 -0.000575 -In 16.09719 16.09719 4.38924 -6.9e-5 -6.9e-5 0.000976 -In 16.09719 4.38924 16.09719 -6.9e-5 0.000976 -6.9e-5 -In 16.09259 13.17078 1.45915 0.000405 0.000602 0.000969 -In 4.38924 16.09719 16.09719 0.000976 -6.9e-5 -6.9e-5 -In 13.17078 16.09259 1.45915 0.000602 0.000405 0.000969 -In 16.09259 1.45915 13.17078 0.000405 0.000969 0.000602 -In 13.17078 1.45915 16.09259 0.000602 0.000969 0.000405 -In 1.45915 16.09259 13.17078 0.000969 0.000405 0.000602 -In 1.45915 13.17078 16.09259 0.000969 0.000602 0.000405 -In 4.39164 1.46457 1.46457 -0.000132 -0.00043 -0.00043 -In 1.46457 4.39164 1.46457 -0.00043 -0.000132 -0.00043 -In 1.46457 1.46457 4.39164 -0.00043 -0.00043 -0.000132 -In 16.0917 16.0917 16.0917 0.001283 0.001283 0.001283 -In 16.09836 1.46174 1.46174 -0.000215 0.000539 0.000539 -In 1.46174 16.09836 1.46174 0.000539 -0.000215 0.000539 -In 1.46174 1.46174 16.09836 0.000539 0.000539 -0.000215 -P 11.47778 11.47778 9.01865 0.048839 0.048839 -0.044777 -P 11.47778 9.01865 11.47778 0.048839 -0.044777 0.048839 -P 9.01865 11.47778 11.47778 -0.044777 0.048839 0.048839 -P 11.77077 8.86087 5.85411 -0.000719 -0.003392 -0.001462 -P 11.77077 5.85411 8.86087 -0.000719 -0.001462 -0.003392 -P 8.86087 11.77077 5.85411 -0.003392 -0.000719 -0.001462 -P 8.86087 5.85411 11.77077 -0.003392 -0.001462 -0.000719 -P 5.85411 11.77077 8.86087 -0.001462 -0.000719 -0.003392 -P 5.85411 8.86087 11.77077 -0.001462 -0.003392 -0.000719 -P 8.75947 5.84461 5.84461 0.003633 -0.005078 -0.005078 -P 5.84461 8.75947 5.84461 -0.005078 0.003633 -0.005078 -P 5.84461 5.84461 8.75947 -0.005078 -0.005078 0.003633 -P 14.61199 8.79161 8.79161 -0.002816 0.003573 0.003573 -P 8.79161 14.61199 8.79161 0.003573 -0.002816 0.003573 -P 8.79161 8.79161 14.61199 0.003573 0.003573 -0.002816 -P 8.78765 8.78765 2.88954 0.001078 0.001078 0.006258 -P 8.78765 2.88954 8.78765 0.001078 0.006258 0.001078 -P 2.88954 8.78765 8.78765 0.006258 0.001078 0.001078 -P 14.59648 11.70405 11.70405 -0.000991 -0.002674 -0.002674 -P 11.70405 14.59648 11.70405 -0.002674 -0.000991 -0.002674 -P 11.70405 11.70405 14.59648 -0.002674 -0.002674 -0.000991 -P 14.61764 11.70025 5.8797 -0.003271 -0.002073 0.00281 -P 11.70025 14.61764 5.8797 -0.002073 -0.003271 0.00281 -P 14.61764 5.8797 11.70025 -0.003271 0.00281 -0.002073 -P 11.70025 5.8797 14.61764 -0.002073 0.00281 -0.003271 -P 5.8797 14.61764 11.70025 0.00281 -0.003271 -0.002073 -P 5.8797 11.70025 14.61764 0.00281 -0.002073 -0.003271 -P 14.63927 5.86147 5.86147 -0.001367 -7.0e-5 -7.0e-5 -P 11.71392 11.71392 2.93651 0.000453 0.000453 -0.001566 -P 11.71392 2.93651 11.71392 0.000453 -0.001566 0.000453 -P 5.86147 14.63927 5.86147 -7.0e-5 -0.001367 -7.0e-5 -P 5.86147 5.86147 14.63927 -7.0e-5 -7.0e-5 -0.001367 -P 2.93651 11.71392 11.71392 -0.001566 0.000453 0.000453 -P 11.71529 5.8631 2.93026 0.000396 0.000119 0.000341 -P 11.71529 2.93026 5.8631 0.000396 0.000341 0.000119 -P 5.8631 11.71529 2.93026 0.000119 0.000396 0.000341 -P 2.93026 11.71529 5.8631 0.000341 0.000396 0.000119 -P 5.8631 2.93026 11.71529 0.000119 0.000341 0.000396 -P 2.93026 5.8631 11.71529 0.000341 0.000119 0.000396 -P 5.85747 5.85747 2.92997 -0.00025 -0.00025 -0.001118 -P 5.85747 2.92997 5.85747 -0.00025 -0.001118 -0.00025 -P 2.92997 5.85747 5.85747 -0.001118 -0.00025 -0.00025 -P 14.59822 14.59822 8.80444 -0.00135 -0.00135 0.002794 -P 14.59822 8.80444 14.59822 -0.00135 0.002794 -0.00135 -P 8.80444 14.59822 14.59822 0.002794 -0.00135 -0.00135 -P 14.64863 8.79932 2.91547 -0.003823 -0.003405 0.003444 -P 14.64863 2.91547 8.79932 -0.003823 0.003444 -0.003405 -P 8.79932 14.64863 2.91547 -0.003405 -0.003823 0.003444 -P 8.79932 2.91547 14.64863 -0.003405 0.003444 -0.003823 -P 2.91547 14.64863 8.79932 0.003444 -0.003823 -0.003405 -P 2.91547 8.79932 14.64863 0.003444 -0.003405 -0.003823 -P 8.77546 2.91679 2.91679 0.004166 0.002577 0.002577 -P 2.91679 8.77546 2.91679 0.002577 0.004166 0.002577 -P 2.91679 2.91679 8.77546 0.002577 0.002577 0.004166 -P 17.54867 11.71482 8.78822 -0.000322 -0.00056 0.001021 -P 17.54867 8.78822 11.71482 -0.000322 0.001021 -0.00056 -P 11.71482 17.54867 8.78822 -0.00056 -0.000322 0.001021 -P 8.78822 17.54867 11.71482 0.001021 -0.000322 -0.00056 -P 11.71482 8.78822 17.54867 -0.00056 0.001021 -0.000322 -P 8.78822 11.71482 17.54867 0.001021 -0.00056 -0.000322 -P 17.5531 8.78227 5.85939 0.000293 0.000303 -0.000396 -P 17.5531 5.85939 8.78227 0.000293 -0.000396 0.000303 -P 8.78227 17.5531 5.85939 0.000303 0.000293 -0.000396 -P 5.85939 17.5531 8.78227 -0.000396 0.000293 0.000303 -P 8.78227 5.85939 17.5531 0.000303 -0.000396 0.000293 -P 5.85939 8.78227 17.5531 -0.000396 0.000303 0.000293 -P 14.63129 14.63129 14.63129 0.000151 0.000151 0.000151 -P 14.63255 14.63255 2.92846 -0.000647 -0.000647 0.002079 -P 14.63255 2.92846 14.63255 -0.000647 0.002079 -0.000647 -P 2.92846 14.63255 14.63255 0.002079 -0.000647 -0.000647 -P 14.63742 2.92869 2.92869 -0.000541 0.000278 0.000278 -P 2.92869 14.63742 2.92869 0.000278 -0.000541 0.000278 -P 2.92869 2.92869 14.63742 0.000278 0.000278 -0.000541 -P 2.9311 2.9311 2.9311 0.000272 0.000272 0.000272 -P 17.5525 14.62964 11.71355 -0.000695 0.000555 0.000436 -P 17.5525 11.71355 14.62964 -0.000695 0.000436 0.000555 -P 14.62964 17.5525 11.71355 0.000555 -0.000695 0.000436 -P 14.62964 11.71355 17.5525 0.000555 0.000436 -0.000695 -P 11.71355 17.5525 14.62964 0.000436 -0.000695 0.000555 -P 11.71355 14.62964 17.5525 0.000436 0.000555 -0.000695 -P 17.55956 14.63633 5.85853 -0.001705 -0.001131 0.001207 -P 14.63633 17.55956 5.85853 -0.001131 -0.001705 0.001207 -P 17.55956 5.85853 14.63633 -0.001705 0.001207 -0.001131 -P 14.63633 5.85853 17.55956 -0.001131 0.001207 -0.001705 -P 17.5569 11.70986 2.93218 0.000612 1.9e-5 -0.000521 -P 5.85853 17.55956 14.63633 0.001207 -0.001705 -0.001131 -P 5.85853 14.63633 17.55956 0.001207 -0.001131 -0.001705 -P 11.70986 17.5569 2.93218 1.9e-5 0.000612 -0.000521 -P 17.5569 2.93218 11.70986 0.000612 -0.000521 1.9e-5 -P 11.70986 2.93218 17.5569 1.9e-5 -0.000521 0.000612 -P 0.0024 5.85657 2.92974 -0.001014 0.000168 -0.000599 -P 2.93218 17.5569 11.70986 -0.000521 0.000612 1.9e-5 -P 0.0024 2.92974 5.85657 -0.001014 -0.000599 0.000168 -P 2.93218 11.70986 17.5569 -0.000521 1.9e-5 0.000612 -P 5.85657 0.0024 2.92974 0.000168 -0.001014 -0.000599 -P 2.92974 0.0024 5.85657 -0.000599 -0.001014 0.000168 -P 5.85657 2.92974 0.0024 0.000168 -0.000599 -0.001014 -P 2.92974 5.85657 0.0024 -0.000599 0.000168 -0.001014 -P 17.55068 17.55068 8.79164 -0.000771 -0.000771 0.001863 -P 17.55068 8.79164 17.55068 -0.000771 0.001863 -0.000771 -P 8.79164 17.55068 17.55068 0.001863 -0.000771 -0.000771 -P 17.5608 17.5608 14.63502 0.000503 0.000503 0.00027 -P 17.5608 14.63502 17.5608 0.000503 0.00027 0.000503 -P 14.63502 17.5608 17.5608 0.00027 0.000503 0.000503 -P 0.00201 0.00201 2.9284 -4.8e-5 -4.8e-5 0.000583 -P 0.00201 2.9284 0.00201 -4.8e-5 0.000583 -4.8e-5 -P 2.9284 0.00201 0.00201 0.000583 -4.8e-5 -4.8e-5 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.46780046 stress="-10.07155 -0.16053 -0.16053 -0.16053 -10.07155 -0.16053 -0.16053 -0.16053 -10.07155" pbc="T T T" -In 10.59294 7.03732 7.03732 0.029701 -0.032747 -0.032747 -In 7.03732 10.59294 7.03732 -0.032747 0.029701 -0.032747 -In 7.03732 7.03732 10.59294 -0.032747 -0.032747 0.029701 -In 13.11543 10.38024 7.47319 0.025244 -0.015153 -0.019003 -In 13.11543 7.47319 10.38024 0.025244 -0.019003 -0.015153 -In 10.38024 13.11543 7.47319 -0.015153 0.025244 -0.019003 -In 10.38024 7.47319 13.11543 -0.015153 -0.019003 0.025244 -In 7.47319 13.11543 10.38024 -0.019003 0.025244 -0.015153 -In 7.47319 10.38024 13.11543 -0.019003 -0.015153 0.025244 -In 10.2341 10.2341 4.3641 -0.002905 -0.002905 -0.011122 -In 10.2341 4.3641 10.2341 -0.002905 -0.011122 -0.002905 -In 4.3641 10.2341 10.2341 -0.011122 -0.002905 -0.002905 -In 7.33852 7.33852 4.34748 0.006962 0.006962 -0.010681 -In 7.33852 4.34748 7.33852 0.006962 -0.010681 0.006962 -In 4.34748 7.33852 7.33852 -0.010681 0.006962 0.006962 -In 13.06233 13.06233 10.17697 0.031353 0.031353 0.01493 -In 13.06233 10.17697 13.06233 0.031353 0.01493 0.031353 -In 10.17697 13.06233 13.06233 0.01493 0.031353 0.031353 -In 13.20341 7.33056 4.37458 0.010987 0.003568 -0.011102 -In 13.20341 4.37458 7.33056 0.010987 -0.011102 0.003568 -In 7.33056 13.20341 4.37458 0.003568 0.010987 -0.011102 -In 4.37458 13.20341 7.33056 -0.011102 0.010987 0.003568 -In 7.33056 4.37458 13.20341 0.003568 -0.011102 0.010987 -In 4.37458 7.33056 13.20341 -0.011102 0.003568 0.010987 -In 10.26119 4.36239 4.36239 0.005794 -0.011519 -0.011519 -In 4.36239 10.26119 4.36239 -0.011519 0.005794 -0.011519 -In 4.36239 4.36239 10.26119 -0.011519 -0.011519 0.005794 -In 16.06979 10.2543 10.2543 0.003629 0.004485 0.004485 -In 10.2543 16.06979 10.2543 0.004485 0.003629 0.004485 -In 10.2543 10.2543 16.06979 0.004485 0.004485 0.003629 -In 16.07885 7.34218 7.34218 -0.010283 0.009778 0.009778 -In 13.17755 13.17755 4.41414 0.000112 0.000112 0.006861 -In 13.17755 4.41414 13.17755 0.000112 0.006861 0.000112 -In 7.34218 16.07885 7.34218 0.009778 -0.010283 0.009778 -In 7.34218 7.34218 16.07885 0.009778 0.009778 -0.010283 -In 4.41414 13.17755 13.17755 0.006861 0.000112 0.000112 -In 10.26463 7.31517 1.43801 0.003056 0.003403 -0.00513 -In 7.31517 10.26463 1.43801 0.003403 0.003056 -0.00513 -In 10.26463 1.43801 7.31517 0.003056 -0.00513 0.003403 -In 7.31517 1.43801 10.26463 0.003403 -0.00513 0.003056 -In 1.43801 10.26463 7.31517 -0.00513 0.003056 0.003403 -In 1.43801 7.31517 10.26463 -0.00513 0.003403 0.003056 -In 4.39334 4.39334 4.39334 -0.00098 -0.00098 -0.00098 -In 16.08057 13.18172 7.32405 -0.006 0.004024 0.006263 -In 13.18172 16.08057 7.32405 0.004024 -0.006 0.006263 -In 16.08057 7.32405 13.18172 -0.006 0.006263 0.004024 -In 13.18172 7.32405 16.08057 0.004024 0.006263 -0.006 -In 7.32405 16.08057 13.18172 0.006263 -0.006 0.004024 -In 7.32405 13.18172 16.08057 0.006263 0.004024 -0.006 -In 16.08789 10.25895 4.41005 -0.010432 0.009106 0.005919 -In 16.08789 4.41005 10.25895 -0.010432 0.005919 0.009106 -In 10.25895 16.08789 4.41005 0.009106 -0.010432 0.005919 -In 10.25895 4.41005 16.08789 0.009106 0.005919 -0.010432 -In 4.41005 16.08789 10.25895 0.005919 -0.010432 0.009106 -In 4.41005 10.25895 16.08789 0.005919 0.009106 -0.010432 -In 13.16661 10.25364 1.45442 0.00438 -0.003154 -0.005767 -In 10.25364 13.16661 1.45442 -0.003154 0.00438 -0.005767 -In 13.16661 1.45442 10.25364 0.00438 -0.005767 -0.003154 -In 10.25364 1.45442 13.16661 -0.003154 -0.005767 0.00438 -In 1.45442 13.16661 10.25364 -0.005767 0.00438 -0.003154 -In 1.45442 10.25364 13.16661 -0.005767 -0.003154 0.00438 -In 7.32346 4.39781 1.45526 0.007339 -0.004379 -0.006048 -In 7.32346 1.45526 4.39781 0.007339 -0.006048 -0.004379 -In 4.39781 7.32346 1.45526 -0.004379 0.007339 -0.006048 -In 4.39781 1.45526 7.32346 -0.004379 -0.006048 0.007339 -In 1.45526 7.32346 4.39781 -0.006048 0.007339 -0.004379 -In 1.45526 4.39781 7.32346 -0.006048 -0.004379 0.007339 -In 16.06704 13.15371 13.15371 -0.007791 -0.004793 -0.004793 -In 13.15371 16.06704 13.15371 -0.004793 -0.007791 -0.004793 -In 13.15371 13.15371 16.06704 -0.004793 -0.004793 -0.007791 -In 16.09807 4.39297 4.39297 -0.000318 -0.004097 -0.004097 -In 4.39297 16.09807 4.39297 -0.004097 -0.000318 -0.004097 -In 4.39297 4.39297 16.09807 -0.004097 -0.004097 -0.000318 -In 13.17768 4.39085 1.45988 0.006077 -0.003634 -0.007431 -In 13.17768 1.45988 4.39085 0.006077 -0.007431 -0.003634 -In 4.39085 13.17768 1.45988 -0.003634 0.006077 -0.007431 -In 1.45988 13.17768 4.39085 -0.007431 0.006077 -0.003634 -In 4.39085 1.45988 13.17768 -0.003634 -0.007431 0.006077 -In 1.45988 4.39085 13.17768 -0.007431 -0.003634 0.006077 -In 16.07173 16.07173 10.24334 -0.008733 -0.008733 -0.004743 -In 16.07173 10.24334 16.07173 -0.008733 -0.004743 -0.008733 -In 10.24334 16.07173 16.07173 -0.004743 -0.008733 -0.008733 -In 16.10375 7.31888 1.45738 -0.002937 0.004688 -0.005096 -In 16.10375 1.45738 7.31888 -0.002937 -0.005096 0.004688 -In 7.31888 16.10375 1.45738 0.004688 -0.002937 -0.005096 -In 1.45738 16.10375 7.31888 -0.005096 -0.002937 0.004688 -In 7.31888 1.45738 16.10375 0.004688 -0.005096 -0.002937 -In 1.45738 7.31888 16.10375 -0.005096 0.004688 -0.002937 -In 10.2555 1.45338 1.45338 0.001544 -0.004251 -0.004251 -In 1.45338 10.2555 1.45338 -0.004251 0.001544 -0.004251 -In 1.45338 1.45338 10.2555 -0.004251 -0.004251 0.001544 -In 16.09726 16.09726 4.38937 -0.001779 -0.001779 7.4e-5 -In 16.09726 4.38937 16.09726 -0.001779 7.4e-5 -0.001779 -In 16.0929 13.17082 1.45939 -0.005159 0.000746 -0.002199 -In 4.38937 16.09726 16.09726 7.4e-5 -0.001779 -0.001779 -In 13.17082 16.0929 1.45939 0.000746 -0.005159 -0.002199 -In 16.0929 1.45939 13.17082 -0.005159 -0.002199 0.000746 -In 13.17082 1.45939 16.0929 0.000746 -0.002199 -0.005159 -In 1.45939 16.0929 13.17082 -0.002199 -0.005159 0.000746 -In 1.45939 13.17082 16.0929 -0.002199 0.000746 -0.005159 -In 4.39163 1.46457 1.46457 -0.000247 -0.00116 -0.00116 -In 1.46457 4.39163 1.46457 -0.00116 -0.000247 -0.00116 -In 1.46457 1.46457 4.39163 -0.00116 -0.00116 -0.000247 -In 16.09205 16.09205 16.09205 -0.003209 -0.003209 -0.003209 -In 16.0983 1.46192 1.46192 0.000654 -0.002105 -0.002105 -In 1.46192 16.0983 1.46192 -0.002105 0.000654 -0.002105 -In 1.46192 1.46192 16.0983 -0.002105 -0.002105 0.000654 -P 11.48375 11.48375 9.01391 0.010413 0.010413 -0.025023 -P 11.48375 9.01391 11.48375 0.010413 -0.025023 0.010413 -P 9.01391 11.48375 11.48375 -0.025023 0.010413 0.010413 -P 11.77071 8.86025 5.85389 -0.000748 0.00332 0.000469 -P 11.77071 5.85389 8.86025 -0.000748 0.000469 0.00332 -P 8.86025 11.77071 5.85389 0.00332 -0.000748 0.000469 -P 8.86025 5.85389 11.77071 0.00332 0.000469 -0.000748 -P 5.85389 11.77071 8.86025 0.000469 -0.000748 0.00332 -P 5.85389 8.86025 11.77071 0.000469 0.00332 -0.000748 -P 8.76044 5.84397 5.84397 -0.010031 -0.000677 -0.000677 -P 5.84397 8.76044 5.84397 -0.000677 -0.010031 -0.000677 -P 5.84397 5.84397 8.76044 -0.000677 -0.000677 -0.010031 -P 14.61177 8.79268 8.79268 -0.003155 -0.012234 -0.012234 -P 8.79268 14.61177 8.79268 -0.012234 -0.003155 -0.012234 -P 8.79268 8.79268 14.61177 -0.012234 -0.012234 -0.003155 -P 8.78783 8.78783 2.88921 -0.000741 -0.000741 0.023828 -P 8.78783 2.88921 8.78783 -0.000741 0.023828 -0.000741 -P 2.88921 8.78783 8.78783 0.023828 -0.000741 -0.000741 -P 14.59622 11.70349 11.70349 0.002501 0.004143 0.004143 -P 11.70349 14.59622 11.70349 0.004143 0.002501 0.004143 -P 11.70349 11.70349 14.59622 0.004143 0.004143 0.002501 -P 14.61701 11.70048 5.88076 0.004059 -0.010518 -0.014164 -P 11.70048 14.61701 5.88076 -0.010518 0.004059 -0.014164 -P 14.61701 5.88076 11.70048 0.004059 -0.014164 -0.010518 -P 11.70048 5.88076 14.61701 -0.010518 -0.014164 0.004059 -P 5.88076 14.61701 11.70048 -0.014164 0.004059 -0.010518 -P 5.88076 11.70048 14.61701 -0.014164 -0.010518 0.004059 -P 14.63931 5.86137 5.86137 -0.004598 0.00199 0.00199 -P 11.71403 11.71403 2.93608 -0.000934 -0.000934 0.004728 -P 11.71403 2.93608 11.71403 -0.000934 0.004728 -0.000934 -P 5.86137 14.63931 5.86137 0.00199 -0.004598 0.00199 -P 5.86137 5.86137 14.63931 0.00199 0.00199 -0.004598 -P 2.93608 11.71403 11.71403 0.004728 -0.000934 -0.000934 -P 11.71571 5.86299 2.9299 -0.007744 0.002636 0.008219 -P 11.71571 2.9299 5.86299 -0.007744 0.008219 0.002636 -P 5.86299 11.71571 2.9299 0.002636 -0.007744 0.008219 -P 2.9299 11.71571 5.86299 0.008219 -0.007744 0.002636 -P 5.86299 2.9299 11.71571 0.002636 0.008219 -0.007744 -P 2.9299 5.86299 11.71571 0.008219 0.002636 -0.007744 -P 5.8575 5.8575 2.92929 -0.001348 -0.001348 0.010925 -P 5.8575 2.92929 5.8575 -0.001348 0.010925 -0.001348 -P 2.92929 5.8575 5.8575 0.010925 -0.001348 -0.001348 -P 14.59773 14.59773 8.80468 0.006615 0.006615 0.002773 -P 14.59773 8.80468 14.59773 0.006615 0.002773 0.006615 -P 8.80468 14.59773 14.59773 0.002773 0.006615 0.006615 -P 14.64861 8.79933 2.91548 -0.010068 -0.009429 0.009219 -P 14.64861 2.91548 8.79933 -0.010068 0.009219 -0.009429 -P 8.79933 14.64861 2.91548 -0.009429 -0.010068 0.009219 -P 8.79933 2.91548 14.64861 -0.009429 0.009219 -0.010068 -P 2.91548 14.64861 8.79933 0.009219 -0.010068 -0.009429 -P 2.91548 8.79933 14.64861 0.009219 -0.009429 -0.010068 -P 8.77592 2.9167 2.9167 0.001916 0.008875 0.008875 -P 2.9167 8.77592 2.9167 0.008875 0.001916 0.008875 -P 2.9167 2.9167 8.77592 0.008875 0.008875 0.001916 -P 17.54829 11.7149 8.78834 0.006916 -0.003091 0.000253 -P 17.54829 8.78834 11.7149 0.006916 0.000253 -0.003091 -P 11.7149 17.54829 8.78834 -0.003091 0.006916 0.000253 -P 8.78834 17.54829 11.7149 0.000253 0.006916 -0.003091 -P 11.7149 8.78834 17.54829 -0.003091 0.000253 0.006916 -P 8.78834 11.7149 17.54829 0.000253 -0.003091 0.006916 -P 17.5528 8.78243 5.85954 0.007084 -0.002571 -0.004036 -P 17.5528 5.85954 8.78243 0.007084 -0.004036 -0.002571 -P 8.78243 17.5528 5.85954 -0.002571 0.007084 -0.004036 -P 5.85954 17.5528 8.78243 -0.004036 0.007084 -0.002571 -P 8.78243 5.85954 17.5528 -0.002571 -0.004036 0.007084 -P 5.85954 8.78243 17.5528 -0.004036 -0.002571 0.007084 -P 14.6311 14.6311 14.6311 0.004254 0.004254 0.004254 -P 14.63239 14.63239 2.92875 0.001494 0.001494 -0.000423 -P 14.63239 2.92875 14.63239 0.001494 -0.000423 0.001494 -P 2.92875 14.63239 14.63239 -0.000423 0.001494 0.001494 -P 14.63751 2.92855 2.92855 -0.003262 0.003626 0.003626 -P 2.92855 14.63751 2.92855 0.003626 -0.003262 0.003626 -P 2.92855 2.92855 14.63751 0.003626 0.003626 -0.003262 -P 2.93108 2.93108 2.93108 0.001137 0.001137 0.001137 -P 17.55212 14.62959 11.71357 0.005893 0.002459 0.00068 -P 17.55212 11.71357 14.62959 0.005893 0.00068 0.002459 -P 14.62959 17.55212 11.71357 0.002459 0.005893 0.00068 -P 14.62959 11.71357 17.55212 0.002459 0.00068 0.005893 -P 11.71357 17.55212 14.62959 0.00068 0.005893 0.002459 -P 11.71357 14.62959 17.55212 0.00068 0.002459 0.005893 -P 17.55918 14.63635 5.85871 0.00312 -0.00367 -0.000533 -P 14.63635 17.55918 5.85871 -0.00367 0.00312 -0.000533 -P 17.55918 5.85871 14.63635 0.00312 -0.000533 -0.00367 -P 14.63635 5.85871 17.55918 -0.00367 -0.000533 0.00312 -P 17.55665 11.70988 2.932 0.006814 -0.000444 0.002199 -P 5.85871 17.55918 14.63635 -0.000533 0.00312 -0.00367 -P 5.85871 14.63635 17.55918 -0.000533 -0.00367 0.00312 -P 11.70988 17.55665 2.932 -0.000444 0.006814 0.002199 -P 17.55665 2.932 11.70988 0.006814 0.002199 -0.000444 -P 11.70988 2.932 17.55665 -0.000444 0.002199 0.006814 -P 0.00215 5.85663 2.92953 0.00241 -0.0007 0.002701 -P 2.932 17.55665 11.70988 0.002199 0.006814 -0.000444 -P 0.00215 2.92953 5.85663 0.00241 0.002701 -0.0007 -P 2.932 11.70988 17.55665 0.002199 -0.000444 0.006814 -P 5.85663 0.00215 2.92953 -0.0007 0.00241 0.002701 -P 2.92953 0.00215 5.85663 0.002701 0.00241 -0.0007 -P 5.85663 2.92953 0.00215 -0.0007 0.002701 0.00241 -P 2.92953 5.85663 0.00215 0.002701 -0.0007 0.00241 -P 17.5503 17.5503 8.79208 0.005646 0.005646 -0.003874 -P 17.5503 8.79208 17.5503 0.005646 -0.003874 0.005646 -P 8.79208 17.5503 17.5503 -0.003874 0.005646 0.005646 -P 17.56072 17.56072 14.63498 0.003089 0.003089 0.001582 -P 17.56072 14.63498 17.56072 0.003089 0.001582 0.003089 -P 14.63498 17.56072 17.56072 0.001582 0.003089 0.003089 -P 0.00198 0.00198 2.92852 0.000359 0.000359 -0.000748 -P 0.00198 2.92852 0.00198 0.000359 -0.000748 0.000359 -P 2.92852 0.00198 0.00198 -0.000748 0.000359 0.000359 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47043232 stress="-10.02011 -0.15679 -0.15679 -0.15679 -10.02011 -0.15679 -0.15679 -0.15679 -10.02011" pbc="T T T" -In 10.59638 7.03363 7.03363 0.018185 -0.024549 -0.024549 -In 7.03363 10.59638 7.03363 -0.024549 0.018185 -0.024549 -In 7.03363 7.03363 10.59638 -0.024549 -0.024549 0.018185 -In 13.11682 10.37899 7.47167 0.016859 -0.008761 -0.013537 -In 13.11682 7.47167 10.37899 0.016859 -0.013537 -0.008761 -In 10.37899 13.11682 7.47167 -0.008761 0.016859 -0.013537 -In 10.37899 7.47167 13.11682 -0.008761 -0.013537 0.016859 -In 7.47167 13.11682 10.37899 -0.013537 0.016859 -0.008761 -In 7.47167 10.37899 13.11682 -0.013537 -0.008761 0.016859 -In 10.23421 10.23421 4.36375 -0.00227 -0.00227 -0.00558 -In 10.23421 4.36375 10.23421 -0.00227 -0.00558 -0.00227 -In 4.36375 10.23421 10.23421 -0.00558 -0.00227 -0.00227 -In 7.33874 7.33874 4.34721 0.002643 0.002643 -0.005579 -In 7.33874 4.34721 7.33874 0.002643 -0.005579 0.002643 -In 4.34721 7.33874 7.33874 -0.005579 0.002643 0.002643 -In 13.06431 13.06431 10.178 0.016753 0.016753 0.005457 -In 13.06431 10.178 13.06431 0.016753 0.005457 0.016753 -In 10.178 13.06431 13.06431 0.005457 0.016753 0.016753 -In 13.20364 7.33073 4.37434 0.005209 0.000155 -0.006169 -In 13.20364 4.37434 7.33073 0.005209 -0.006169 0.000155 -In 7.33073 13.20364 4.37434 0.000155 0.005209 -0.006169 -In 4.37434 13.20364 7.33073 -0.006169 0.005209 0.000155 -In 7.33073 4.37434 13.20364 0.000155 -0.006169 0.005209 -In 4.37434 7.33073 13.20364 -0.006169 0.000155 0.005209 -In 10.26143 4.36209 4.36209 0.002111 -0.007443 -0.007443 -In 4.36209 10.26143 4.36209 -0.007443 0.002111 -0.007443 -In 4.36209 4.36209 10.26143 -0.007443 -0.007443 0.002111 -In 16.07002 10.25452 10.25452 0.00097 0.000194 0.000194 -In 10.25452 16.07002 10.25452 0.000194 0.00097 0.000194 -In 10.25452 10.25452 16.07002 0.000194 0.000194 0.00097 -In 16.07838 7.34264 7.34264 -0.002332 0.003231 0.003231 -In 13.17747 13.17747 4.41444 -6.6e-5 -6.6e-5 0.003707 -In 13.17747 4.41444 13.17747 -6.6e-5 0.003707 -6.6e-5 -In 7.34264 16.07838 7.34264 0.003231 -0.002332 0.003231 -In 7.34264 7.34264 16.07838 0.003231 0.003231 -0.002332 -In 4.41444 13.17747 13.17747 0.003707 -6.6e-5 -6.6e-5 -In 10.26475 7.31541 1.43781 -0.002272 0.001249 0.001645 -In 7.31541 10.26475 1.43781 0.001249 -0.002272 0.001645 -In 10.26475 1.43781 7.31541 -0.002272 0.001645 0.001249 -In 7.31541 1.43781 10.26475 0.001249 0.001645 -0.002272 -In 1.43781 10.26475 7.31541 0.001645 -0.002272 0.001249 -In 1.43781 7.31541 10.26475 0.001645 0.001249 -0.002272 -In 4.39331 4.39331 4.39331 -0.000405 -0.000405 -0.000405 -In 16.0802 13.18184 7.32447 -0.003016 -0.001491 0.001123 -In 13.18184 16.0802 7.32447 -0.001491 -0.003016 0.001123 -In 16.0802 7.32447 13.18184 -0.003016 0.001123 -0.001491 -In 13.18184 7.32447 16.0802 -0.001491 0.001123 -0.003016 -In 7.32447 16.0802 13.18184 0.001123 -0.003016 -0.001491 -In 7.32447 13.18184 16.0802 0.001123 -0.001491 -0.003016 -In 16.08732 10.25947 4.4103 -0.002079 0.001823 1.6e-5 -In 16.08732 4.4103 10.25947 -0.002079 1.6e-5 0.001823 -In 10.25947 16.08732 4.4103 0.001823 -0.002079 1.6e-5 -In 10.25947 4.4103 16.08732 0.001823 1.6e-5 -0.002079 -In 4.4103 16.08732 10.25947 1.6e-5 -0.002079 0.001823 -In 4.4103 10.25947 16.08732 1.6e-5 0.001823 -0.002079 -In 13.16687 10.25349 1.45417 0.003128 -0.002167 -0.000321 -In 10.25349 13.16687 1.45417 -0.002167 0.003128 -0.000321 -In 13.16687 1.45417 10.25349 0.003128 -0.000321 -0.002167 -In 10.25349 1.45417 13.16687 -0.002167 -0.000321 0.003128 -In 1.45417 13.16687 10.25349 -0.000321 0.003128 -0.002167 -In 1.45417 10.25349 13.16687 -0.000321 -0.002167 0.003128 -In 7.32381 4.39753 1.45501 0.002739 -0.002032 7.0e-6 -In 7.32381 1.45501 4.39753 0.002739 7.0e-6 -0.002032 -In 4.39753 7.32381 1.45501 -0.002032 0.002739 7.0e-6 -In 4.39753 1.45501 7.32381 -0.002032 7.0e-6 0.002739 -In 1.45501 7.32381 4.39753 7.0e-6 0.002739 -0.002032 -In 1.45501 4.39753 7.32381 7.0e-6 -0.002032 0.002739 -In 16.06668 13.1535 13.1535 -0.001923 -0.00211 -0.00211 -In 13.1535 16.06668 13.1535 -0.00211 -0.001923 -0.00211 -In 13.1535 13.1535 16.06668 -0.00211 -0.00211 -0.001923 -In 16.09804 4.39277 4.39277 -0.000503 -0.000403 -0.000403 -In 4.39277 16.09804 4.39277 -0.000403 -0.000503 -0.000403 -In 4.39277 4.39277 16.09804 -0.000403 -0.000403 -0.000503 -In 13.17793 4.39074 1.45953 0.000764 -0.000378 -0.001143 -In 13.17793 1.45953 4.39074 0.000764 -0.001143 -0.000378 -In 4.39074 13.17793 1.45953 -0.000378 0.000764 -0.001143 -In 1.45953 13.17793 4.39074 -0.001143 0.000764 -0.000378 -In 4.39074 1.45953 13.17793 -0.000378 -0.001143 0.000764 -In 1.45953 4.39074 13.17793 -0.001143 -0.000378 0.000764 -In 16.07125 16.07125 10.24297 -0.000348 -0.000348 -0.000741 -In 16.07125 10.24297 16.07125 -0.000348 -0.000741 -0.000348 -In 10.24297 16.07125 16.07125 -0.000741 -0.000348 -0.000348 -In 16.10354 7.31917 1.45712 -0.001778 0.002413 -0.000219 -In 16.10354 1.45712 7.31917 -0.001778 -0.000219 0.002413 -In 7.31917 16.10354 1.45712 0.002413 -0.001778 -0.000219 -In 1.45712 16.10354 7.31917 -0.000219 -0.001778 0.002413 -In 7.31917 1.45712 16.10354 0.002413 -0.000219 -0.001778 -In 1.45712 7.31917 16.10354 -0.000219 0.002413 -0.001778 -In 10.25554 1.45319 1.45319 -0.000688 0.000508 0.000508 -In 1.45319 10.25554 1.45319 0.000508 -0.000688 0.000508 -In 1.45319 1.45319 10.25554 0.000508 0.000508 -0.000688 -In 16.09717 16.09717 4.38942 -0.000343 -0.000343 0.000805 -In 16.09717 4.38942 16.09717 -0.000343 0.000805 -0.000343 -In 16.09268 13.17089 1.45934 -0.000298 0.000151 0.000507 -In 4.38942 16.09717 16.09717 0.000805 -0.000343 -0.000343 -In 13.17089 16.09268 1.45934 0.000151 -0.000298 0.000507 -In 16.09268 1.45934 13.17089 -0.000298 0.000507 0.000151 -In 13.17089 1.45934 16.09268 0.000151 0.000507 -0.000298 -In 1.45934 16.09268 13.17089 0.000507 -0.000298 0.000151 -In 1.45934 13.17089 16.09268 0.000507 0.000151 -0.000298 -In 4.39161 1.46449 1.46449 0.000353 0.000226 0.000226 -In 1.46449 4.39161 1.46449 0.000226 0.000353 0.000226 -In 1.46449 1.46449 4.39161 0.000226 0.000226 0.000353 -In 16.09197 16.09197 16.09197 5.0e-5 5.0e-5 5.0e-5 -In 16.09832 1.46184 1.46184 0.000214 0.000514 0.000514 -In 1.46184 16.09832 1.46184 0.000514 0.000214 0.000514 -In 1.46184 1.46184 16.09832 0.000514 0.000514 0.000214 -P 11.48654 11.48654 9.01061 0.010826 0.010826 -0.014324 -P 11.48654 9.01061 11.48654 0.010826 -0.014324 0.010826 -P 9.01061 11.48654 11.48654 -0.014324 0.010826 0.010826 -P 11.77064 8.86024 5.85384 0.002277 0.001336 -0.006071 -P 11.77064 5.85384 8.86024 0.002277 -0.006071 0.001336 -P 8.86024 11.77064 5.85384 0.001336 0.002277 -0.006071 -P 8.86024 5.85384 11.77064 0.001336 -0.006071 0.002277 -P 5.85384 11.77064 8.86024 -0.006071 0.002277 0.001336 -P 5.85384 8.86024 11.77064 -0.006071 0.001336 0.002277 -P 8.76013 5.84369 5.84369 -0.006808 -0.003333 -0.003333 -P 5.84369 8.76013 5.84369 -0.003333 -0.006808 -0.003333 -P 5.84369 5.84369 8.76013 -0.003333 -0.003333 -0.006808 -P 14.61148 8.79226 8.79226 0.003626 -0.005148 -0.005148 -P 8.79226 14.61148 8.79226 -0.005148 0.003626 -0.005148 -P 8.79226 8.79226 14.61148 -0.005148 -0.005148 0.003626 -P 8.78785 8.78785 2.89064 0.000984 0.000984 0.006785 -P 8.78785 2.89064 8.78785 0.000984 0.006785 0.000984 -P 2.89064 8.78785 8.78785 0.006785 0.000984 0.000984 -P 14.5963 11.70357 11.70357 0.005552 0.004409 0.004409 -P 11.70357 14.5963 11.70357 0.004409 0.005552 0.004409 -P 11.70357 11.70357 14.5963 0.004409 0.004409 0.005552 -P 14.61705 11.69988 5.88021 0.00663 -0.000493 -0.009628 -P 11.69988 14.61705 5.88021 -0.000493 0.00663 -0.009628 -P 14.61705 5.88021 11.69988 0.00663 -0.009628 -0.000493 -P 11.69988 5.88021 14.61705 -0.000493 -0.009628 0.00663 -P 5.88021 14.61705 11.69988 -0.009628 0.00663 -0.000493 -P 5.88021 11.69988 14.61705 -0.009628 -0.000493 0.00663 -P 14.63903 5.86146 5.86146 -0.000988 0.001306 0.001306 -P 11.71401 11.71401 2.93623 0.000464 0.000464 0.000152 -P 11.71401 2.93623 11.71401 0.000464 0.000152 0.000464 -P 5.86146 14.63903 5.86146 0.001306 -0.000988 0.001306 -P 5.86146 5.86146 14.63903 0.001306 0.001306 -0.000988 -P 2.93623 11.71401 11.71401 0.000152 0.000464 0.000464 -P 11.71536 5.86312 2.93031 -0.002131 0.001496 0.001695 -P 11.71536 2.93031 5.86312 -0.002131 0.001695 0.001496 -P 5.86312 11.71536 2.93031 0.001496 -0.002131 0.001695 -P 2.93031 11.71536 5.86312 0.001695 -0.002131 0.001496 -P 5.86312 2.93031 11.71536 0.001496 0.001695 -0.002131 -P 2.93031 5.86312 11.71536 0.001695 0.001496 -0.002131 -P 5.85742 5.85742 2.92976 8.1e-5 8.1e-5 0.002978 -P 5.85742 2.92976 5.85742 8.1e-5 0.002978 8.1e-5 -P 2.92976 5.85742 5.85742 0.002978 8.1e-5 8.1e-5 -P 14.59798 14.59798 8.80494 0.008396 0.008396 -0.001369 -P 14.59798 8.80494 14.59798 0.008396 -0.001369 0.008396 -P 8.80494 14.59798 14.59798 -0.001369 0.008396 0.008396 -P 14.64795 8.79872 2.91608 -0.00159 -0.001882 0.001791 -P 14.64795 2.91608 8.79872 -0.00159 0.001791 -0.001882 -P 8.79872 14.64795 2.91608 -0.001882 -0.00159 0.001791 -P 8.79872 2.91608 14.64795 -0.001882 0.001791 -0.00159 -P 2.91608 14.64795 8.79872 0.001791 -0.00159 -0.001882 -P 2.91608 8.79872 14.64795 0.001791 -0.001882 -0.00159 -P 8.7762 2.91724 2.91724 0.00133 0.000887 0.000887 -P 2.91724 8.7762 2.91724 0.000887 0.00133 0.000887 -P 2.91724 2.91724 8.7762 0.000887 0.000887 0.00133 -P 17.54861 11.71472 8.7884 0.001422 -0.000139 0.000679 -P 17.54861 8.7884 11.71472 0.001422 0.000679 -0.000139 -P 11.71472 17.54861 8.7884 -0.000139 0.001422 0.000679 -P 8.7884 17.54861 11.71472 0.000679 0.001422 -0.000139 -P 11.71472 8.7884 17.54861 -0.000139 0.000679 0.001422 -P 8.7884 11.71472 17.54861 0.000679 -0.000139 0.001422 -P 17.55315 8.78233 5.85932 0.000293 0.000633 -0.000732 -P 17.55315 5.85932 8.78233 0.000293 -0.000732 0.000633 -P 8.78233 17.55315 5.85932 0.000633 0.000293 -0.000732 -P 5.85932 17.55315 8.78233 -0.000732 0.000293 0.000633 -P 8.78233 5.85932 17.55315 0.000633 -0.000732 0.000293 -P 5.85932 8.78233 17.55315 -0.000732 0.000633 0.000293 -P 14.63131 14.63131 14.63131 0.00106 0.00106 0.00106 -P 14.63243 14.63243 2.92883 -0.00026 -0.00026 0.000538 -P 14.63243 2.92883 14.63243 -0.00026 0.000538 -0.00026 -P 2.92883 14.63243 14.63243 0.000538 -0.00026 -0.00026 -P 14.63732 2.92874 2.92874 -0.001144 0.000469 0.000469 -P 2.92874 14.63732 2.92874 0.000469 -0.001144 0.000469 -P 2.92874 2.92874 14.63732 0.000469 0.000469 -0.001144 -P 2.93114 2.93114 2.93114 -0.000294 -0.000294 -0.000294 -P 17.55237 14.62973 11.71363 0.000744 0.001083 -0.000322 -P 17.55237 11.71363 14.62973 0.000744 -0.000322 0.001083 -P 14.62973 17.55237 11.71363 0.001083 0.000744 -0.000322 -P 14.62973 11.71363 17.55237 0.001083 -0.000322 0.000744 -P 11.71363 17.55237 14.62973 -0.000322 0.000744 0.001083 -P 11.71363 14.62973 17.55237 -0.000322 0.001083 0.000744 -P 17.55925 14.63612 5.85874 -0.001046 -0.002111 0.001539 -P 14.63612 17.55925 5.85874 -0.002111 -0.001046 0.001539 -P 17.55925 5.85874 14.63612 -0.001046 0.001539 -0.002111 -P 14.63612 5.85874 17.55925 -0.002111 0.001539 -0.001046 -P 17.557 11.70986 2.93208 0.000795 -0.00046 0.00036 -P 5.85874 17.55925 14.63612 0.001539 -0.001046 -0.002111 -P 5.85874 14.63612 17.55925 0.001539 -0.002111 -0.001046 -P 11.70986 17.557 2.93208 -0.00046 0.000795 0.00036 -P 17.557 2.93208 11.70986 0.000795 0.00036 -0.00046 -P 11.70986 2.93208 17.557 -0.00046 0.00036 0.000795 -P 0.00222 5.8566 2.92964 -0.000239 0.000635 -0.000531 -P 2.93208 17.557 11.70986 0.00036 0.000795 -0.00046 -P 0.00222 2.92964 5.8566 -0.000239 -0.000531 0.000635 -P 2.93208 11.70986 17.557 0.00036 -0.00046 0.000795 -P 5.8566 0.00222 2.92964 0.000635 -0.000239 -0.000531 -P 2.92964 0.00222 5.8566 -0.000531 -0.000239 0.000635 -P 5.8566 2.92964 0.00222 0.000635 -0.000531 -0.000239 -P 2.92964 5.8566 0.00222 -0.000531 0.000635 -0.000239 -P 17.55054 17.55054 8.79198 0.001375 0.001375 -0.00098 -P 17.55054 8.79198 17.55054 0.001375 -0.00098 0.001375 -P 8.79198 17.55054 17.55054 -0.00098 0.001375 0.001375 -P 17.56089 17.56089 14.63507 0.000439 0.000439 0.000275 -P 17.56089 14.63507 17.56089 0.000439 0.000275 0.000439 -P 14.63507 17.56089 17.56089 0.000275 0.000439 0.000439 -P 0.002 0.002 2.92851 -0.000665 -0.000665 -0.000342 -P 0.002 2.92851 0.002 -0.000665 -0.000342 -0.000665 -P 2.92851 0.002 0.002 -0.000342 -0.000665 -0.000665 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47165358 stress="-9.96933 -0.15321 -0.15321 -0.15321 -9.96933 -0.15321 -0.15321 -0.15321 -9.96933" pbc="T T T" -In 10.60004 7.02971 7.02971 0.006563 -0.01655 -0.01655 -In 7.02971 10.60004 7.02971 -0.01655 0.006563 -0.01655 -In 7.02971 7.02971 10.60004 -0.01655 -0.01655 0.006563 -In 13.1183 10.37766 7.47005 0.008437 -0.002424 -0.00833 -In 13.1183 7.47005 10.37766 0.008437 -0.00833 -0.002424 -In 10.37766 13.1183 7.47005 -0.002424 0.008437 -0.00833 -In 10.37766 7.47005 13.1183 -0.002424 -0.00833 0.008437 -In 7.47005 13.1183 10.37766 -0.00833 0.008437 -0.002424 -In 7.47005 10.37766 13.1183 -0.00833 -0.002424 0.008437 -In 10.23432 10.23432 4.36337 -0.001553 -0.001553 0.000521 -In 10.23432 4.36337 10.23432 -0.001553 0.000521 -0.001553 -In 4.36337 10.23432 10.23432 0.000521 -0.001553 -0.001553 -In 7.33898 7.33898 4.34692 -0.001773 -0.001773 -0.000321 -In 7.33898 4.34692 7.33898 -0.001773 -0.000321 -0.001773 -In 4.34692 7.33898 7.33898 -0.000321 -0.001773 -0.001773 -In 13.06642 13.06642 10.17909 0.001698 0.001698 -0.004411 -In 13.06642 10.17909 13.06642 0.001698 -0.004411 0.001698 -In 10.17909 13.06642 13.06642 -0.004411 0.001698 0.001698 -In 13.20388 7.33091 4.37408 -0.000532 -0.003351 -0.001288 -In 13.20388 4.37408 7.33091 -0.000532 -0.001288 -0.003351 -In 7.33091 13.20388 4.37408 -0.003351 -0.000532 -0.001288 -In 4.37408 13.20388 7.33091 -0.001288 -0.000532 -0.003351 -In 7.33091 4.37408 13.20388 -0.003351 -0.001288 -0.000532 -In 4.37408 7.33091 13.20388 -0.001288 -0.003351 -0.000532 -In 10.26169 4.36176 4.36176 -0.001615 -0.003548 -0.003548 -In 4.36176 10.26169 4.36176 -0.003548 -0.001615 -0.003548 -In 4.36176 4.36176 10.26169 -0.003548 -0.003548 -0.001615 -In 16.07026 10.25475 10.25475 -0.001441 -0.004178 -0.004178 -In 10.25475 16.07026 10.25475 -0.004178 -0.001441 -0.004178 -In 10.25475 10.25475 16.07026 -0.004178 -0.004178 -0.001441 -In 16.07787 7.34313 7.34313 0.005861 -0.003503 -0.003503 -In 13.17739 13.17739 4.41476 -0.000287 -0.000287 0.000615 -In 13.17739 4.41476 13.17739 -0.000287 0.000615 -0.000287 -In 7.34313 16.07787 7.34313 -0.003503 0.005861 -0.003503 -In 7.34313 7.34313 16.07787 -0.003503 -0.003503 0.005861 -In 4.41476 13.17739 13.17739 0.000615 -0.000287 -0.000287 -In 10.26488 7.31566 1.43759 -0.007762 -0.001006 0.008609 -In 7.31566 10.26488 1.43759 -0.001006 -0.007762 0.008609 -In 10.26488 1.43759 7.31566 -0.007762 0.008609 -0.001006 -In 7.31566 1.43759 10.26488 -0.001006 0.008609 -0.007762 -In 1.43759 10.26488 7.31566 0.008609 -0.007762 -0.001006 -In 1.43759 7.31566 10.26488 0.008609 -0.001006 -0.007762 -In 4.39327 4.39327 4.39327 0.000159 0.000159 0.000159 -In 16.0798 13.18196 7.32491 -0.000135 -0.007112 -0.004004 -In 13.18196 16.0798 7.32491 -0.007112 -0.000135 -0.004004 -In 16.0798 7.32491 13.18196 -0.000135 -0.004004 -0.007112 -In 13.18196 7.32491 16.0798 -0.007112 -0.004004 -0.000135 -In 7.32491 16.0798 13.18196 -0.004004 -0.000135 -0.007112 -In 7.32491 13.18196 16.0798 -0.004004 -0.007112 -0.000135 -In 16.0867 10.26003 4.41057 0.006478 -0.005578 -0.006021 -In 16.0867 4.41057 10.26003 0.006478 -0.006021 -0.005578 -In 10.26003 16.0867 4.41057 -0.005578 0.006478 -0.006021 -In 10.26003 4.41057 16.0867 -0.005578 -0.006021 0.006478 -In 4.41057 16.0867 10.26003 -0.006021 0.006478 -0.005578 -In 4.41057 10.26003 16.0867 -0.006021 -0.005578 0.006478 -In 13.16714 10.25334 1.4539 0.002033 -0.001238 0.005239 -In 10.25334 13.16714 1.4539 -0.001238 0.002033 0.005239 -In 13.16714 1.4539 10.25334 0.002033 0.005239 -0.001238 -In 10.25334 1.4539 13.16714 -0.001238 0.005239 0.002033 -In 1.4539 13.16714 10.25334 0.005239 0.002033 -0.001238 -In 1.4539 10.25334 13.16714 0.005239 -0.001238 0.002033 -In 7.32417 4.39723 1.45476 -0.001938 0.000355 0.006296 -In 7.32417 1.45476 4.39723 -0.001938 0.006296 0.000355 -In 4.39723 7.32417 1.45476 0.000355 -0.001938 0.006296 -In 4.39723 1.45476 7.32417 0.000355 0.006296 -0.001938 -In 1.45476 7.32417 4.39723 0.006296 -0.001938 0.000355 -In 1.45476 4.39723 7.32417 0.006296 0.000355 -0.001938 -In 16.06631 13.15328 13.15328 0.004134 0.000638 0.000638 -In 13.15328 16.06631 13.15328 0.000638 0.004134 0.000638 -In 13.15328 13.15328 16.06631 0.000638 0.000638 0.004134 -In 16.09801 4.39256 4.39256 -0.000681 0.003364 0.003364 -In 4.39256 16.09801 4.39256 0.003364 -0.000681 0.003364 -In 4.39256 4.39256 16.09801 0.003364 0.003364 -0.000681 -In 13.17821 4.39062 1.45916 -0.004669 0.002934 0.005297 -In 13.17821 1.45916 4.39062 -0.004669 0.005297 0.002934 -In 4.39062 13.17821 1.45916 0.002934 -0.004669 0.005297 -In 1.45916 13.17821 4.39062 0.005297 -0.004669 0.002934 -In 4.39062 1.45916 13.17821 0.002934 0.005297 -0.004669 -In 1.45916 4.39062 13.17821 0.005297 0.002934 -0.004669 -In 16.07074 16.07074 10.24259 0.008363 0.008363 0.003418 -In 16.07074 10.24259 16.07074 0.008363 0.003418 0.008363 -In 10.24259 16.07074 16.07074 0.003418 0.008363 0.008363 -In 16.10332 7.31947 1.45684 -0.000614 0.000148 0.004834 -In 16.10332 1.45684 7.31947 -0.000614 0.004834 0.000148 -In 7.31947 16.10332 1.45684 0.000148 -0.000614 0.004834 -In 1.45684 16.10332 7.31947 0.004834 -0.000614 0.000148 -In 7.31947 1.45684 16.10332 0.000148 0.004834 -0.000614 -In 1.45684 7.31947 16.10332 0.004834 0.000148 -0.000614 -In 10.25558 1.45299 1.45299 -0.002881 0.005303 0.005303 -In 1.45299 10.25558 1.45299 0.005303 -0.002881 0.005303 -In 1.45299 1.45299 10.25558 0.005303 0.005303 -0.002881 -In 16.09708 16.09708 4.38947 0.001069 0.001069 0.001592 -In 16.09708 4.38947 16.09708 0.001069 0.001592 0.001069 -In 16.09244 13.17096 1.45927 0.004699 -0.000455 0.0033 -In 4.38947 16.09708 16.09708 0.001592 0.001069 0.001069 -In 13.17096 16.09244 1.45927 -0.000455 0.004699 0.0033 -In 16.09244 1.45927 13.17096 0.004699 0.0033 -0.000455 -In 13.17096 1.45927 16.09244 -0.000455 0.0033 0.004699 -In 1.45927 16.09244 13.17096 0.0033 0.004699 -0.000455 -In 1.45927 13.17096 16.09244 0.0033 -0.000455 0.004699 -In 4.39159 1.46441 1.46441 0.001019 0.001788 0.001788 -In 1.46441 4.39159 1.46441 0.001788 0.001019 0.001788 -In 1.46441 1.46441 4.39159 0.001788 0.001788 0.001019 -In 16.09187 16.09187 16.09187 0.0035 0.0035 0.0035 -In 16.09834 1.46176 1.46176 -0.000198 0.003196 0.003196 -In 1.46176 16.09834 1.46176 0.003196 -0.000198 0.003196 -In 1.46176 1.46176 16.09834 0.003196 0.003196 -0.000198 -P 11.48951 11.48951 9.00709 0.011325 0.011325 -0.00301 -P 11.48951 9.00709 11.48951 0.011325 -0.00301 0.011325 -P 9.00709 11.48951 11.48951 -0.00301 0.011325 0.011325 -P 11.77057 8.86024 5.85379 0.0055 -0.000825 -0.012994 -P 11.77057 5.85379 8.86024 0.0055 -0.012994 -0.000825 -P 8.86024 11.77057 5.85379 -0.000825 0.0055 -0.012994 -P 8.86024 5.85379 11.77057 -0.000825 -0.012994 0.0055 -P 5.85379 11.77057 8.86024 -0.012994 0.0055 -0.000825 -P 5.85379 8.86024 11.77057 -0.012994 -0.000825 0.0055 -P 8.7598 5.8434 5.8434 -0.003304 -0.006139 -0.006139 -P 5.8434 8.7598 5.8434 -0.006139 -0.003304 -0.006139 -P 5.8434 5.8434 8.7598 -0.006139 -0.006139 -0.003304 -P 14.61118 8.79182 8.79182 0.010807 0.002347 0.002347 -P 8.79182 14.61118 8.79182 0.002347 0.010807 0.002347 -P 8.79182 8.79182 14.61118 0.002347 0.002347 0.010807 -P 8.78786 8.78786 2.89217 0.002855 0.002855 -0.011293 -P 8.78786 2.89217 8.78786 0.002855 -0.011293 0.002855 -P 2.89217 8.78786 8.78786 -0.011293 0.002855 0.002855 -P 14.59637 11.70364 11.70364 0.008809 0.004726 0.004726 -P 11.70364 14.59637 11.70364 0.004726 0.008809 0.004726 -P 11.70364 11.70364 14.59637 0.004726 0.004726 0.008809 -P 14.6171 11.69924 5.87963 0.009351 0.010159 -0.004813 -P 11.69924 14.6171 5.87963 0.010159 0.009351 -0.004813 -P 14.6171 5.87963 11.69924 0.009351 -0.004813 0.010159 -P 11.69924 5.87963 14.6171 0.010159 -0.004813 0.009351 -P 5.87963 14.6171 11.69924 -0.004813 0.009351 0.010159 -P 5.87963 11.69924 14.6171 -0.004813 0.010159 0.009351 -P 14.63872 5.86156 5.86156 0.002831 0.000599 0.000599 -P 11.71398 11.71398 2.93639 0.001958 0.001958 -0.004676 -P 11.71398 2.93639 11.71398 0.001958 -0.004676 0.001958 -P 5.86156 14.63872 5.86156 0.000599 0.002831 0.000599 -P 5.86156 5.86156 14.63872 0.000599 0.000599 0.002831 -P 2.93639 11.71398 11.71398 -0.004676 0.001958 0.001958 -P 11.71498 5.86326 2.93075 0.003834 0.000317 -0.005204 -P 11.71498 2.93075 5.86326 0.003834 -0.005204 0.000317 -P 5.86326 11.71498 2.93075 0.000317 0.003834 -0.005204 -P 2.93075 11.71498 5.86326 -0.005204 0.003834 0.000317 -P 5.86326 2.93075 11.71498 0.000317 -0.005204 0.003834 -P 2.93075 5.86326 11.71498 -0.005204 0.000317 0.003834 -P 5.85734 5.85734 2.93027 0.001617 0.001617 -0.005445 -P 5.85734 2.93027 5.85734 0.001617 -0.005445 0.001617 -P 2.93027 5.85734 5.85734 -0.005445 0.001617 0.001617 -P 14.59825 14.59825 8.80522 0.010325 0.010325 -0.005774 -P 14.59825 8.80522 14.59825 0.010325 -0.005774 0.010325 -P 8.80522 14.59825 14.59825 -0.005774 0.010325 0.010325 -P 14.64724 8.79807 2.91672 0.007436 0.006158 -0.006132 -P 14.64724 2.91672 8.79807 0.007436 -0.006132 0.006158 -P 8.79807 14.64724 2.91672 0.006158 0.007436 -0.006132 -P 8.79807 2.91672 14.64724 0.006158 -0.006132 0.007436 -P 2.91672 14.64724 8.79807 -0.006132 0.007436 0.006158 -P 2.91672 8.79807 14.64724 -0.006132 0.006158 0.007436 -P 8.77651 2.91782 2.91782 0.000714 -0.007592 -0.007592 -P 2.91782 8.77651 2.91782 -0.007592 0.000714 -0.007592 -P 2.91782 2.91782 8.77651 -0.007592 -0.007592 0.000714 -P 17.54894 11.71454 8.78847 -0.004404 0.00302 0.001169 -P 17.54894 8.78847 11.71454 -0.004404 0.001169 0.00302 -P 11.71454 17.54894 8.78847 0.00302 -0.004404 0.001169 -P 8.78847 17.54894 11.71454 0.001169 -0.004404 0.00302 -P 11.71454 8.78847 17.54894 0.00302 0.001169 -0.004404 -P 8.78847 11.71454 17.54894 0.001169 0.00302 -0.004404 -P 17.55353 8.78221 5.8591 -0.006902 0.004071 0.002806 -P 17.55353 5.8591 8.78221 -0.006902 0.002806 0.004071 -P 8.78221 17.55353 5.8591 0.004071 -0.006902 0.002806 -P 5.8591 17.55353 8.78221 0.002806 -0.006902 0.004071 -P 8.78221 5.8591 17.55353 0.004071 0.002806 -0.006902 -P 5.8591 8.78221 17.55353 0.002806 0.004071 -0.006902 -P 14.63153 14.63153 14.63153 -0.002337 -0.002337 -0.002337 -P 14.63247 14.63247 2.92891 -0.002104 -0.002104 0.001573 -P 14.63247 2.92891 14.63247 -0.002104 0.001573 -0.002104 -P 2.92891 14.63247 14.63247 0.001573 -0.002104 -0.002104 -P 14.63713 2.92894 2.92894 0.001121 -0.002858 -0.002858 -P 2.92894 14.63713 2.92894 -0.002858 0.001121 -0.002858 -P 2.92894 2.92894 14.63713 -0.002858 -0.002858 0.001121 -P 2.93121 2.93121 2.93121 -0.001803 -0.001803 -0.001803 -P 17.55264 14.62988 11.71368 -0.004714 -0.000371 -0.001398 -P 17.55264 11.71368 14.62988 -0.004714 -0.001398 -0.000371 -P 14.62988 17.55264 11.71368 -0.000371 -0.004714 -0.001398 -P 14.62988 11.71368 17.55264 -0.000371 -0.001398 -0.004714 -P 11.71368 17.55264 14.62988 -0.001398 -0.004714 -0.000371 -P 11.71368 14.62988 17.55264 -0.001398 -0.000371 -0.004714 -P 17.55932 14.63588 5.85878 -0.005471 -0.000441 0.003766 -P 14.63588 17.55932 5.85878 -0.000441 -0.005471 0.003766 -P 17.55932 5.85878 14.63588 -0.005471 0.003766 -0.000441 -P 14.63588 5.85878 17.55932 -0.000441 0.003766 -0.005471 -P 17.55738 11.70984 2.93217 -0.00558 -0.000456 -0.001579 -P 5.85878 17.55932 14.63588 0.003766 -0.005471 -0.000441 -P 5.85878 14.63588 17.55932 0.003766 -0.000441 -0.005471 -P 11.70984 17.55738 2.93217 -0.000456 -0.00558 -0.001579 -P 17.55738 2.93217 11.70984 -0.00558 -0.001579 -0.000456 -P 11.70984 2.93217 17.55738 -0.000456 -0.001579 -0.00558 -P 0.00229 5.85658 2.92974 -0.003033 0.00206 -0.003947 -P 2.93217 17.55738 11.70984 -0.001579 -0.00558 -0.000456 -P 0.00229 2.92974 5.85658 -0.003033 -0.003947 0.00206 -P 2.93217 11.70984 17.55738 -0.001579 -0.000456 -0.00558 -P 5.85658 0.00229 2.92974 0.00206 -0.003033 -0.003947 -P 2.92974 0.00229 5.85658 -0.003947 -0.003033 0.00206 -P 5.85658 2.92974 0.00229 0.00206 -0.003947 -0.003033 -P 2.92974 5.85658 0.00229 -0.003947 0.00206 -0.003033 -P 17.55079 17.55079 8.79188 -0.00314 -0.00314 0.002085 -P 17.55079 8.79188 17.55079 -0.00314 0.002085 -0.00314 -P 8.79188 17.55079 17.55079 0.002085 -0.00314 -0.00314 -P 17.56107 17.56107 14.63516 -0.002365 -0.002365 -0.001096 -P 17.56107 14.63516 17.56107 -0.002365 -0.001096 -0.002365 -P 14.63516 17.56107 17.56107 -0.001096 -0.002365 -0.002365 -P 0.00201 0.00201 2.9285 -0.001733 -0.001733 9.2e-5 -P 0.00201 2.9285 0.00201 -0.001733 9.2e-5 -0.001733 -P 2.9285 0.00201 0.00201 9.2e-5 -0.001733 -0.001733 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47268909 stress="-9.93467 -0.15741 -0.15741 -0.15741 -9.93467 -0.15741 -0.15741 -0.15741 -9.93467" pbc="T T T" -In 10.60209 7.02676 7.02676 0.006918 -0.009082 -0.009082 -In 7.02676 10.60209 7.02676 -0.009082 0.006918 -0.009082 -In 7.02676 7.02676 10.60209 -0.009082 -0.009082 0.006918 -In 13.11958 10.37692 7.46872 0.004837 0.003239 -0.003875 -In 13.11958 7.46872 10.37692 0.004837 -0.003875 0.003239 -In 10.37692 13.11958 7.46872 0.003239 0.004837 -0.003875 -In 10.37692 7.46872 13.11958 0.003239 -0.003875 0.004837 -In 7.46872 13.11958 10.37692 -0.003875 0.004837 0.003239 -In 7.46872 10.37692 13.11958 -0.003875 0.003239 0.004837 -In 10.23424 10.23424 4.36325 0.001213 0.001213 -0.002502 -In 10.23424 4.36325 10.23424 0.001213 -0.002502 0.001213 -In 4.36325 10.23424 10.23424 -0.002502 0.001213 0.001213 -In 7.33894 7.33894 4.34677 0.000189 0.000189 -0.002791 -In 7.33894 4.34677 7.33894 0.000189 -0.002791 0.000189 -In 4.34677 7.33894 7.33894 -0.002791 0.000189 0.000189 -In 13.06744 13.06744 10.1792 0.004078 0.004078 -0.003972 -In 13.06744 10.1792 13.06744 0.004078 -0.003972 0.004078 -In 10.1792 13.06744 13.06744 -0.003972 0.004078 0.004078 -In 13.20394 7.33072 4.37387 0.003816 -0.001294 -0.004692 -In 13.20394 4.37387 7.33072 0.003816 -0.004692 -0.001294 -In 7.33072 13.20394 4.37387 -0.001294 0.003816 -0.004692 -In 4.37387 13.20394 7.33072 -0.004692 0.003816 -0.001294 -In 7.33072 4.37387 13.20394 -0.001294 -0.004692 0.003816 -In 4.37387 7.33072 13.20394 -0.004692 -0.001294 0.003816 -In 10.26167 4.36135 4.36135 0.000152 -0.003843 -0.003843 -In 4.36135 10.26167 4.36135 -0.003843 0.000152 -0.003843 -In 4.36135 4.36135 10.26167 -0.003843 -0.003843 0.000152 -In 16.07025 10.25451 10.25451 0.000401 0.000605 0.000605 -In 10.25451 16.07025 10.25451 0.000605 0.000401 0.000605 -In 10.25451 10.25451 16.07025 0.000605 0.000605 0.000401 -In 16.07812 7.34306 7.34306 0.005634 -0.003277 -0.003277 -In 13.17733 13.17733 4.41494 -3.9e-5 -3.9e-5 -0.002261 -In 13.17733 4.41494 13.17733 -3.9e-5 -0.002261 -3.9e-5 -In 7.34306 16.07812 7.34306 -0.003277 0.005634 -0.003277 -In 7.34306 7.34306 16.07812 -0.003277 -0.003277 0.005634 -In 4.41494 13.17733 13.17733 -0.002261 -3.9e-5 -3.9e-5 -In 10.26433 7.31568 1.43818 -0.001083 0.000248 0.000209 -In 7.31568 10.26433 1.43818 0.000248 -0.001083 0.000209 -In 10.26433 1.43818 7.31568 -0.001083 0.000209 0.000248 -In 7.31568 1.43818 10.26433 0.000248 0.000209 -0.001083 -In 1.43818 10.26433 7.31568 0.000209 -0.001083 0.000248 -In 1.43818 7.31568 10.26433 0.000209 0.000248 -0.001083 -In 4.39326 4.39326 4.39326 -5.1e-5 -5.1e-5 -5.1e-5 -In 16.07963 13.18145 7.32478 0.001686 -0.002458 -0.000703 -In 13.18145 16.07963 7.32478 -0.002458 0.001686 -0.000703 -In 16.07963 7.32478 13.18145 0.001686 -0.000703 -0.002458 -In 13.18145 7.32478 16.07963 -0.002458 -0.000703 0.001686 -In 7.32478 16.07963 13.18145 -0.000703 0.001686 -0.002458 -In 7.32478 13.18145 16.07963 -0.000703 -0.002458 0.001686 -In 16.08696 10.25982 4.41021 0.005559 -0.002693 -0.00545 -In 16.08696 4.41021 10.25982 0.005559 -0.00545 -0.002693 -In 10.25982 16.08696 4.41021 -0.002693 0.005559 -0.00545 -In 10.25982 4.41021 16.08696 -0.002693 -0.00545 0.005559 -In 4.41021 16.08696 10.25982 -0.00545 0.005559 -0.002693 -In 4.41021 10.25982 16.08696 -0.00545 -0.002693 0.005559 -In 13.16742 10.25318 1.4542 0.001402 0.000699 9.2e-5 -In 10.25318 13.16742 1.4542 0.000699 0.001402 9.2e-5 -In 13.16742 1.4542 10.25318 0.001402 9.2e-5 0.000699 -In 10.25318 1.4542 13.16742 0.000699 9.2e-5 0.001402 -In 1.4542 13.16742 10.25318 9.2e-5 0.001402 0.000699 -In 1.4542 10.25318 13.16742 9.2e-5 0.000699 0.001402 -In 7.32417 4.39713 1.45514 -0.000249 0.001005 -0.000595 -In 7.32417 1.45514 4.39713 -0.000249 -0.000595 0.001005 -In 4.39713 7.32417 1.45514 0.001005 -0.000249 -0.000595 -In 4.39713 1.45514 7.32417 0.001005 -0.000595 -0.000249 -In 1.45514 7.32417 4.39713 -0.000595 -0.000249 0.001005 -In 1.45514 4.39713 7.32417 -0.000595 0.001005 -0.000249 -In 16.06648 13.15324 13.15324 0.005387 0.003542 0.003542 -In 13.15324 16.06648 13.15324 0.003542 0.005387 0.003542 -In 13.15324 13.15324 16.06648 0.003542 0.003542 0.005387 -In 16.09795 4.39273 4.39273 0.000146 0.001359 0.001359 -In 4.39273 16.09795 4.39273 0.001359 0.000146 0.001359 -In 4.39273 4.39273 16.09795 0.001359 0.001359 0.000146 -In 13.17795 4.39081 1.45943 -0.001135 0.001615 -0.000878 -In 13.17795 1.45943 4.39081 -0.001135 -0.000878 0.001615 -In 4.39081 13.17795 1.45943 0.001615 -0.001135 -0.000878 -In 1.45943 13.17795 4.39081 -0.000878 -0.001135 0.001615 -In 4.39081 1.45943 13.17795 0.001615 -0.000878 -0.001135 -In 1.45943 4.39081 13.17795 -0.000878 0.001615 -0.001135 -In 16.07119 16.07119 10.24269 0.007265 0.007265 0.00351 -In 16.07119 10.24269 16.07119 0.007265 0.00351 0.007265 -In 10.24269 16.07119 16.07119 0.00351 0.007265 0.007265 -In 16.10318 7.31961 1.4571 -0.000487 0.000204 -0.001393 -In 16.10318 1.4571 7.31961 -0.000487 -0.001393 0.000204 -In 7.31961 16.10318 1.4571 0.000204 -0.000487 -0.001393 -In 1.4571 16.10318 7.31961 -0.001393 -0.000487 0.000204 -In 7.31961 1.4571 16.10318 0.000204 -0.001393 -0.000487 -In 1.4571 7.31961 16.10318 -0.001393 0.000204 -0.000487 -In 10.25538 1.45333 1.45333 0.00064 -0.00077 -0.00077 -In 1.45333 10.25538 1.45333 -0.00077 0.00064 -0.00077 -In 1.45333 1.45333 10.25538 -0.00077 -0.00077 0.00064 -In 16.09712 16.09712 4.38962 -0.000398 -0.000398 0.001704 -In 16.09712 4.38962 16.09712 -0.000398 0.001704 -0.000398 -In 16.09271 13.17095 1.45951 0.00034 -0.000285 0.000116 -In 4.38962 16.09712 16.09712 0.001704 -0.000398 -0.000398 -In 13.17095 16.09271 1.45951 -0.000285 0.00034 0.000116 -In 16.09271 1.45951 13.17095 0.00034 0.000116 -0.000285 -In 13.17095 1.45951 16.09271 -0.000285 0.000116 0.00034 -In 1.45951 16.09271 13.17095 0.000116 0.00034 -0.000285 -In 1.45951 13.17095 16.09271 0.000116 -0.000285 0.00034 -In 4.39167 1.46452 1.46452 0.000676 -0.000835 -0.000835 -In 1.46452 4.39167 1.46452 -0.000835 0.000676 -0.000835 -In 1.46452 1.46452 4.39167 -0.000835 -0.000835 0.000676 -In 16.09211 16.09211 16.09211 0.000164 0.000164 0.000164 -In 16.09833 1.46198 1.46198 -0.000258 -8.2e-5 -8.2e-5 -In 1.46198 16.09833 1.46198 -8.2e-5 -0.000258 -8.2e-5 -In 1.46198 1.46198 16.09833 -8.2e-5 -8.2e-5 -0.000258 -P 11.49165 11.49165 9.00538 0.00641 0.00641 -0.00623 -P 11.49165 9.00538 11.49165 0.00641 -0.00623 0.00641 -P 9.00538 11.49165 11.49165 -0.00623 0.00641 0.00641 -P 11.77097 8.86017 5.85274 0.003544 -0.005156 -0.008499 -P 11.77097 5.85274 8.86017 0.003544 -0.008499 -0.005156 -P 8.86017 11.77097 5.85274 -0.005156 0.003544 -0.008499 -P 8.86017 5.85274 11.77097 -0.005156 -0.008499 0.003544 -P 5.85274 11.77097 8.86017 -0.008499 0.003544 -0.005156 -P 5.85274 8.86017 11.77097 -0.008499 -0.005156 0.003544 -P 8.7594 5.8428 5.8428 -0.001878 -0.007285 -0.007285 -P 5.8428 8.7594 5.8428 -0.007285 -0.001878 -0.007285 -P 5.8428 5.8428 8.7594 -0.007285 -0.007285 -0.001878 -P 14.6119 8.79181 8.79181 0.006648 -0.000633 -0.000633 -P 8.79181 14.6119 8.79181 -0.000633 0.006648 -0.000633 -P 8.79181 8.79181 14.6119 -0.000633 -0.000633 0.006648 -P 8.7881 8.7881 2.89191 -0.000713 -0.000713 -0.004679 -P 8.7881 2.89191 8.7881 -0.000713 -0.004679 -0.000713 -P 2.89191 8.7881 8.7881 -0.004679 -0.000713 -0.000713 -P 14.5971 11.70405 11.70405 0.003199 -0.000139 -0.000139 -P 11.70405 14.5971 11.70405 -0.000139 0.003199 -0.000139 -P 11.70405 11.70405 14.5971 -0.000139 -0.000139 0.003199 -P 14.61785 11.69977 5.87901 0.006575 0.003516 -0.006154 -P 11.69977 14.61785 5.87901 0.003516 0.006575 -0.006154 -P 14.61785 5.87901 11.69977 0.006575 -0.006154 0.003516 -P 11.69977 5.87901 14.61785 0.003516 -0.006154 0.006575 -P 5.87901 14.61785 11.69977 -0.006154 0.006575 0.003516 -P 5.87901 11.69977 14.61785 -0.006154 0.003516 0.006575 -P 14.63882 5.86165 5.86165 0.001329 0.000469 0.000469 -P 11.71413 11.71413 2.93609 0.000355 0.000355 -0.001056 -P 11.71413 2.93609 11.71413 0.000355 -0.001056 0.000355 -P 5.86165 14.63882 5.86165 0.000469 0.001329 0.000469 -P 5.86165 5.86165 14.63882 0.000469 0.000469 0.001329 -P 2.93609 11.71413 11.71413 -0.001056 0.000355 0.000355 -P 11.71513 5.86335 2.93052 0.000108 -0.000588 -0.0019 -P 11.71513 2.93052 5.86335 0.000108 -0.0019 -0.000588 -P 5.86335 11.71513 2.93052 -0.000588 0.000108 -0.0019 -P 2.93052 11.71513 5.86335 -0.0019 0.000108 -0.000588 -P 5.86335 2.93052 11.71513 -0.000588 -0.0019 0.000108 -P 2.93052 5.86335 11.71513 -0.0019 -0.000588 0.000108 -P 5.85744 5.85744 2.93004 0.000211 0.000211 -0.002269 -P 5.85744 2.93004 5.85744 0.000211 -0.002269 0.000211 -P 2.93004 5.85744 5.85744 -0.002269 0.000211 0.000211 -P 14.59918 14.59918 8.80488 0.007045 0.007045 -0.005244 -P 14.59918 8.80488 14.59918 0.007045 -0.005244 0.007045 -P 8.80488 14.59918 14.59918 -0.005244 0.007045 0.007045 -P 14.64754 8.79828 2.91651 0.004858 0.002317 -0.0023 -P 14.64754 2.91651 8.79828 0.004858 -0.0023 0.002317 -P 8.79828 14.64754 2.91651 0.002317 0.004858 -0.0023 -P 8.79828 2.91651 14.64754 0.002317 -0.0023 0.004858 -P 2.91651 14.64754 8.79828 -0.0023 0.004858 0.002317 -P 2.91651 8.79828 14.64754 -0.0023 0.002317 0.004858 -P 8.77669 2.91747 2.91747 -0.001986 -0.003895 -0.003895 -P 2.91747 8.77669 2.91747 -0.003895 -0.001986 -0.003895 -P 2.91747 2.91747 8.77669 -0.003895 -0.003895 -0.001986 -P 17.54873 11.7147 8.78859 0.001426 -0.000955 -0.001618 -P 17.54873 8.78859 11.7147 0.001426 -0.001618 -0.000955 -P 11.7147 17.54873 8.78859 -0.000955 0.001426 -0.001618 -P 8.78859 17.54873 11.7147 -0.001618 0.001426 -0.000955 -P 11.7147 8.78859 17.54873 -0.000955 -0.001618 0.001426 -P 8.78859 11.7147 17.54873 -0.001618 -0.000955 0.001426 -P 17.55314 8.78248 5.85922 -0.00033 3.4e-5 5.0e-6 -P 17.55314 5.85922 8.78248 -0.00033 5.0e-6 3.4e-5 -P 8.78248 17.55314 5.85922 3.4e-5 -0.00033 5.0e-6 -P 5.85922 17.55314 8.78248 5.0e-6 -0.00033 3.4e-5 -P 8.78248 5.85922 17.55314 3.4e-5 5.0e-6 -0.00033 -P 5.85922 8.78248 17.55314 5.0e-6 3.4e-5 -0.00033 -P 14.63144 14.63144 14.63144 -0.000292 -0.000292 -0.000292 -P 14.63232 14.63232 2.92907 -0.000521 -0.000521 0.000677 -P 14.63232 2.92907 14.63232 -0.000521 0.000677 -0.000521 -P 2.92907 14.63232 14.63232 0.000677 -0.000521 -0.000521 -P 14.63714 2.92879 2.92879 -0.000524 0.000483 0.000483 -P 2.92879 14.63714 2.92879 0.000483 -0.000524 0.000483 -P 2.92879 2.92879 14.63714 0.000483 0.000483 -0.000524 -P 2.9311 2.9311 2.9311 9.8e-5 9.8e-5 9.8e-5 -P 17.55237 14.62992 11.7136 0.000528 0.000502 0.000185 -P 17.55237 11.7136 14.62992 0.000528 0.000185 0.000502 -P 14.62992 17.55237 11.7136 0.000502 0.000528 0.000185 -P 14.62992 11.7136 17.55237 0.000502 0.000185 0.000528 -P 11.7136 17.55237 14.62992 0.000185 0.000528 0.000502 -P 11.7136 14.62992 17.55237 0.000185 0.000502 0.000528 -P 17.55892 14.63574 5.85909 0.000133 -0.000886 0.001415 -P 14.63574 17.55892 5.85909 -0.000886 0.000133 0.001415 -P 17.55892 5.85909 14.63574 0.000133 0.001415 -0.000886 -P 14.63574 5.85909 17.55892 -0.000886 0.001415 0.000133 -P 17.5571 11.70979 2.93208 0.00093 -0.000972 -0.000558 -P 5.85909 17.55892 14.63574 0.001415 0.000133 -0.000886 -P 5.85909 14.63574 17.55892 0.001415 -0.000886 0.000133 -P 11.70979 17.5571 2.93208 -0.000972 0.00093 -0.000558 -P 17.5571 2.93208 11.70979 0.00093 -0.000558 -0.000972 -P 11.70979 2.93208 17.5571 -0.000972 -0.000558 0.00093 -P 0.00208 5.85673 2.92948 -0.000335 0.001139 -3.0e-6 -P 2.93208 17.5571 11.70979 -0.000558 0.00093 -0.000972 -P 0.00208 2.92948 5.85673 -0.000335 -3.0e-6 0.001139 -P 2.93208 11.70979 17.5571 -0.000558 -0.000972 0.00093 -P 5.85673 0.00208 2.92948 0.001139 -0.000335 -3.0e-6 -P 2.92948 0.00208 5.85673 -3.0e-6 -0.000335 0.001139 -P 5.85673 2.92948 0.00208 0.001139 -3.0e-6 -0.000335 -P 2.92948 5.85673 0.00208 -3.0e-6 0.001139 -0.000335 -P 17.55064 17.55064 8.792 0.001634 0.001634 -0.000242 -P 17.55064 8.792 17.55064 0.001634 -0.000242 0.001634 -P 8.792 17.55064 17.55064 -0.000242 0.001634 0.001634 -P 17.56096 17.56096 14.63512 0.000618 0.000618 2.4e-5 -P 17.56096 14.63512 17.56096 0.000618 2.4e-5 0.000618 -P 14.63512 17.56096 17.56096 2.4e-5 0.000618 0.000618 -P 0.00188 0.00188 2.9285 0.000281 0.000281 0.000922 -P 0.00188 2.9285 0.00188 0.000281 0.000922 0.000281 -P 2.9285 0.00188 0.00188 0.000922 0.000281 0.000281 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.4730107 stress="-9.89831 -0.16138 -0.16138 -0.16138 -9.89831 -0.16138 -0.16138 -0.16138 -9.89831" pbc="T T T" -In 10.60425 7.02365 7.02365 0.006662 -0.000446 -0.000446 -In 7.02365 10.60425 7.02365 -0.000446 0.006662 -0.000446 -In 7.02365 7.02365 10.60425 -0.000446 -0.000446 0.006662 -In 13.12094 10.37613 7.46731 0.00025 0.009673 0.001744 -In 13.12094 7.46731 10.37613 0.00025 0.001744 0.009673 -In 10.37613 13.12094 7.46731 0.009673 0.00025 0.001744 -In 10.37613 7.46731 13.12094 0.009673 0.001744 0.00025 -In 7.46731 13.12094 10.37613 0.001744 0.00025 0.009673 -In 7.46731 10.37613 13.12094 0.001744 0.009673 0.00025 -In 10.23416 10.23416 4.36313 0.00426 0.00426 -0.005507 -In 10.23416 4.36313 10.23416 0.00426 -0.005507 0.00426 -In 4.36313 10.23416 10.23416 -0.005507 0.00426 0.00426 -In 7.33889 7.33889 4.34662 0.002298 0.002298 -0.005192 -In 7.33889 4.34662 7.33889 0.002298 -0.005192 0.002298 -In 4.34662 7.33889 7.33889 -0.005192 0.002298 0.002298 -In 13.06851 13.06851 10.17931 0.005764 0.005764 -0.003446 -In 13.06851 10.17931 13.06851 0.005764 -0.003446 0.005764 -In 10.17931 13.06851 13.06851 -0.003446 0.005764 0.005764 -In 13.204 7.33053 4.37365 0.008399 0.00107 -0.008033 -In 13.204 4.37365 7.33053 0.008399 -0.008033 0.00107 -In 7.33053 13.204 4.37365 0.00107 0.008399 -0.008033 -In 4.37365 13.204 7.33053 -0.008033 0.008399 0.00107 -In 7.33053 4.37365 13.204 0.00107 -0.008033 0.008399 -In 4.37365 7.33053 13.204 -0.008033 0.00107 0.008399 -In 10.26164 4.36091 4.36091 0.002079 -0.003817 -0.003817 -In 4.36091 10.26164 4.36091 -0.003817 0.002079 -0.003817 -In 4.36091 4.36091 10.26164 -0.003817 -0.003817 0.002079 -In 16.07024 10.25427 10.25427 0.002367 0.00597 0.00597 -In 10.25427 16.07024 10.25427 0.00597 0.002367 0.00597 -In 10.25427 10.25427 16.07024 0.00597 0.00597 0.002367 -In 16.07839 7.34299 7.34299 0.005067 -0.002986 -0.002986 -In 13.17728 13.17728 4.41513 0.000305 0.000305 -0.005528 -In 13.17728 4.41513 13.17728 0.000305 -0.005528 0.000305 -In 7.34299 16.07839 7.34299 -0.002986 0.005067 -0.002986 -In 7.34299 7.34299 16.07839 -0.002986 -0.002986 0.005067 -In 4.41513 13.17728 13.17728 -0.005528 0.000305 0.000305 -In 10.26373 7.31571 1.4388 0.006343 0.001505 -0.009045 -In 7.31571 10.26373 1.4388 0.001505 0.006343 -0.009045 -In 10.26373 1.4388 7.31571 0.006343 -0.009045 0.001505 -In 7.31571 1.4388 10.26373 0.001505 -0.009045 0.006343 -In 1.4388 10.26373 7.31571 -0.009045 0.006343 0.001505 -In 1.4388 7.31571 10.26373 -0.009045 0.001505 0.006343 -In 4.39326 4.39326 4.39326 -0.000243 -0.000243 -0.000243 -In 16.07944 13.18091 7.32464 0.003838 0.002877 0.002906 -In 13.18091 16.07944 7.32464 0.002877 0.003838 0.002906 -In 16.07944 7.32464 13.18091 0.003838 0.002906 0.002877 -In 13.18091 7.32464 16.07944 0.002877 0.002906 0.003838 -In 7.32464 16.07944 13.18091 0.002906 0.003838 0.002877 -In 7.32464 13.18091 16.07944 0.002906 0.002877 0.003838 -In 16.08723 10.2596 4.40982 0.004422 0.000477 -0.004529 -In 16.08723 4.40982 10.2596 0.004422 -0.004529 0.000477 -In 10.2596 16.08723 4.40982 0.000477 0.004422 -0.004529 -In 10.2596 4.40982 16.08723 0.000477 -0.004529 0.004422 -In 4.40982 16.08723 10.2596 -0.004529 0.004422 0.000477 -In 4.40982 10.2596 16.08723 -0.004529 0.000477 0.004422 -In 13.16771 10.25301 1.45452 0.000395 0.002963 -0.005644 -In 10.25301 13.16771 1.45452 0.002963 0.000395 -0.005644 -In 13.16771 1.45452 10.25301 0.000395 -0.005644 0.002963 -In 10.25301 1.45452 13.16771 0.002963 -0.005644 0.000395 -In 1.45452 13.16771 10.25301 -0.005644 0.000395 0.002963 -In 1.45452 10.25301 13.16771 -0.005644 0.002963 0.000395 -In 7.32417 4.39703 1.45556 0.001548 0.001785 -0.008242 -In 7.32417 1.45556 4.39703 0.001548 -0.008242 0.001785 -In 4.39703 7.32417 1.45556 0.001785 0.001548 -0.008242 -In 4.39703 1.45556 7.32417 0.001785 -0.008242 0.001548 -In 1.45556 7.32417 4.39703 -0.008242 0.001548 0.001785 -In 1.45556 4.39703 7.32417 -0.008242 0.001785 0.001548 -In 16.06666 13.15319 13.15319 0.00652 0.006714 0.006714 -In 13.15319 16.06666 13.15319 0.006714 0.00652 0.006714 -In 13.15319 13.15319 16.06666 0.006714 0.006714 0.00652 -In 16.09788 4.39292 4.39292 0.001068 -0.000915 -0.000915 -In 4.39292 16.09788 4.39292 -0.000915 0.001068 -0.000915 -In 4.39292 4.39292 16.09788 -0.000915 -0.000915 0.001068 -In 13.17768 4.391 1.45971 0.002823 5.6e-5 -0.007628 -In 13.17768 1.45971 4.391 0.002823 -0.007628 5.6e-5 -In 4.391 13.17768 1.45971 5.6e-5 0.002823 -0.007628 -In 1.45971 13.17768 4.391 -0.007628 0.002823 5.6e-5 -In 4.391 1.45971 13.17768 5.6e-5 -0.007628 0.002823 -In 1.45971 4.391 13.17768 -0.007628 5.6e-5 0.002823 -In 16.07166 16.07166 10.24281 0.005664 0.005664 0.003655 -In 16.07166 10.24281 16.07166 0.005664 0.003655 0.005664 -In 10.24281 16.07166 16.07166 0.003655 0.005664 0.005664 -In 16.10303 7.31976 1.45738 -0.000195 0.0001 -0.008262 -In 16.10303 1.45738 7.31976 -0.000195 -0.008262 0.0001 -In 7.31976 16.10303 1.45738 0.0001 -0.000195 -0.008262 -In 1.45738 16.10303 7.31976 -0.008262 -0.000195 0.0001 -In 7.31976 1.45738 16.10303 0.0001 -0.008262 -0.000195 -In 1.45738 7.31976 16.10303 -0.008262 0.0001 -0.000195 -In 10.25516 1.45368 1.45368 0.004623 -0.007533 -0.007533 -In 1.45368 10.25516 1.45368 -0.007533 0.004623 -0.007533 -In 1.45368 1.45368 10.25516 -0.007533 -0.007533 0.004623 -In 16.09717 16.09717 4.38978 -0.002003 -0.002003 0.001592 -In 16.09717 4.38978 16.09717 -0.002003 0.001592 -0.002003 -In 16.09299 13.17094 1.45976 -0.004466 -6.6e-5 -0.003467 -In 4.38978 16.09717 16.09717 0.001592 -0.002003 -0.002003 -In 13.17094 16.09299 1.45976 -6.6e-5 -0.004466 -0.003467 -In 16.09299 1.45976 13.17094 -0.004466 -0.003467 -6.6e-5 -In 13.17094 1.45976 16.09299 -6.6e-5 -0.003467 -0.004466 -In 1.45976 16.09299 13.17094 -0.003467 -0.004466 -6.6e-5 -In 1.45976 13.17094 16.09299 -0.003467 -6.6e-5 -0.004466 -In 4.39174 1.46464 1.46464 0.000236 -0.003774 -0.003774 -In 1.46464 4.39174 1.46464 -0.003774 0.000236 -0.003774 -In 1.46464 1.46464 4.39174 -0.003774 -0.003774 0.000236 -In 16.09236 16.09236 16.09236 -0.003578 -0.003578 -0.003578 -In 16.09833 1.46221 1.46221 -0.000333 -0.003728 -0.003728 -In 1.46221 16.09833 1.46221 -0.003728 -0.000333 -0.003728 -In 1.46221 1.46221 16.09833 -0.003728 -0.003728 -0.000333 -P 11.4939 11.4939 9.00358 0.001228 0.001228 -0.009638 -P 11.4939 9.00358 11.4939 0.001228 -0.009638 0.001228 -P 9.00358 11.4939 11.4939 -0.009638 0.001228 0.001228 -P 11.7714 8.8601 5.85163 0.001469 -0.009728 -0.003749 -P 11.7714 5.85163 8.8601 0.001469 -0.003749 -0.009728 -P 8.8601 11.7714 5.85163 -0.009728 0.001469 -0.003749 -P 8.8601 5.85163 11.7714 -0.009728 -0.003749 0.001469 -P 5.85163 11.7714 8.8601 -0.003749 0.001469 -0.009728 -P 5.85163 8.8601 11.7714 -0.003749 -0.009728 0.001469 -P 8.75898 5.84216 5.84216 -0.000367 -0.008469 -0.008469 -P 5.84216 8.75898 5.84216 -0.008469 -0.000367 -0.008469 -P 5.84216 5.84216 8.75898 -0.008469 -0.008469 -0.000367 -P 14.61267 8.79181 8.79181 0.002282 -0.003741 -0.003741 -P 8.79181 14.61267 8.79181 -0.003741 0.002282 -0.003741 -P 8.79181 8.79181 14.61267 -0.003741 -0.003741 0.002282 -P 8.78834 8.78834 2.89164 -0.00447 -0.00447 0.002273 -P 8.78834 2.89164 8.78834 -0.00447 0.002273 -0.00447 -P 2.89164 8.78834 8.78834 0.002273 -0.00447 -0.00447 -P 14.59787 11.70448 11.70448 -0.002738 -0.0053 -0.0053 -P 11.70448 14.59787 11.70448 -0.0053 -0.002738 -0.0053 -P 11.70448 11.70448 14.59787 -0.0053 -0.0053 -0.002738 -P 14.61865 11.70034 5.87835 0.003666 -0.003446 -0.007562 -P 11.70034 14.61865 5.87835 -0.003446 0.003666 -0.007562 -P 14.61865 5.87835 11.70034 0.003666 -0.007562 -0.003446 -P 11.70034 5.87835 14.61865 -0.003446 -0.007562 0.003666 -P 5.87835 14.61865 11.70034 -0.007562 0.003666 -0.003446 -P 5.87835 11.70034 14.61865 -0.007562 -0.003446 0.003666 -P 14.63892 5.86174 5.86174 -0.000229 0.000337 0.000337 -P 11.71428 11.71428 2.93577 -0.001315 -0.001315 0.002753 -P 11.71428 2.93577 11.71428 -0.001315 0.002753 -0.001315 -P 5.86174 14.63892 5.86174 0.000337 -0.000229 0.000337 -P 5.86174 5.86174 14.63892 0.000337 0.000337 -0.000229 -P 2.93577 11.71428 11.71428 0.002753 -0.001315 -0.001315 -P 11.71528 5.86344 2.93028 -0.003807 -0.001535 0.001575 -P 11.71528 2.93028 5.86344 -0.003807 0.001575 -0.001535 -P 5.86344 11.71528 2.93028 -0.001535 -0.003807 0.001575 -P 2.93028 11.71528 5.86344 0.001575 -0.003807 -0.001535 -P 5.86344 2.93028 11.71528 -0.001535 0.001575 -0.003807 -P 2.93028 5.86344 11.71528 0.001575 -0.001535 -0.003807 -P 5.85753 5.85753 2.92981 -0.001266 -0.001266 0.001066 -P 5.85753 2.92981 5.85753 -0.001266 0.001066 -0.001266 -P 2.92981 5.85753 5.85753 0.001066 -0.001266 -0.001266 -P 14.60016 14.60016 8.80453 0.003589 0.003589 -0.004716 -P 14.60016 8.80453 14.60016 0.003589 -0.004716 0.003589 -P 8.80453 14.60016 14.60016 -0.004716 0.003589 0.003589 -P 14.64785 8.79851 2.91628 0.002195 -0.0017 0.00173 -P 14.64785 2.91628 8.79851 0.002195 0.00173 -0.0017 -P 8.79851 14.64785 2.91628 -0.0017 0.002195 0.00173 -P 8.79851 2.91628 14.64785 -0.0017 0.00173 0.002195 -P 2.91628 14.64785 8.79851 0.00173 0.002195 -0.0017 -P 2.91628 8.79851 14.64785 0.00173 -0.0017 0.002195 -P 8.77688 2.91709 2.91709 -0.004856 1.0e-5 1.0e-5 -P 2.91709 8.77688 2.91709 1.0e-5 -0.004856 1.0e-5 -P 2.91709 2.91709 8.77688 1.0e-5 1.0e-5 -0.004856 -P 17.54852 11.71487 8.78871 0.007567 -0.005124 -0.004542 -P 17.54852 8.78871 11.71487 0.007567 -0.004542 -0.005124 -P 11.71487 17.54852 8.78871 -0.005124 0.007567 -0.004542 -P 8.78871 17.54852 11.71487 -0.004542 0.007567 -0.005124 -P 11.71487 8.78871 17.54852 -0.005124 -0.004542 0.007567 -P 8.78871 11.71487 17.54852 -0.004542 -0.005124 0.007567 -P 17.55273 8.78277 5.85936 0.006603 -0.004204 -0.002929 -P 17.55273 5.85936 8.78277 0.006603 -0.002929 -0.004204 -P 8.78277 17.55273 5.85936 -0.004204 0.006603 -0.002929 -P 5.85936 17.55273 8.78277 -0.002929 0.006603 -0.004204 -P 8.78277 5.85936 17.55273 -0.004204 -0.002929 0.006603 -P 5.85936 8.78277 17.55273 -0.002929 -0.004204 0.006603 -P 14.63135 14.63135 14.63135 0.001864 0.001864 0.001864 -P 14.63217 14.63217 2.92924 0.001155 0.001155 -0.000262 -P 14.63217 2.92924 14.63217 0.001155 -0.000262 0.001155 -P 2.92924 14.63217 14.63217 -0.000262 0.001155 0.001155 -P 14.63714 2.92864 2.92864 -0.002267 0.004014 0.004014 -P 2.92864 14.63714 2.92864 0.004014 -0.002267 0.004014 -P 2.92864 2.92864 14.63714 0.004014 0.004014 -0.002267 -P 2.93098 2.93098 2.93098 0.002109 0.002109 0.002109 -P 17.5521 14.62995 11.7135 0.006055 0.001437 0.001867 -P 17.5521 11.7135 14.62995 0.006055 0.001867 0.001437 -P 14.62995 17.5521 11.7135 0.001437 0.006055 0.001867 -P 14.62995 11.7135 17.5521 0.001437 0.001867 0.006055 -P 11.7135 17.5521 14.62995 0.001867 0.006055 0.001437 -P 11.7135 14.62995 17.5521 0.001867 0.001437 0.006055 -P 17.5585 14.6356 5.85942 0.006053 -0.001342 -0.001049 -P 14.6356 17.5585 5.85942 -0.001342 0.006053 -0.001049 -P 17.5585 5.85942 14.6356 0.006053 -0.001049 -0.001342 -P 14.6356 5.85942 17.5585 -0.001342 -0.001049 0.006053 -P 17.5568 11.70974 2.93199 0.007813 -0.001525 0.000526 -P 5.85942 17.5585 14.6356 -0.001049 0.006053 -0.001342 -P 5.85942 14.6356 17.5585 -0.001049 -0.001342 0.006053 -P 11.70974 17.5568 2.93199 -0.001525 0.007813 0.000526 -P 17.5568 2.93199 11.70974 0.007813 0.000526 -0.001525 -P 11.70974 2.93199 17.5568 -0.001525 0.000526 0.007813 -P 0.00186 5.85689 2.92919 0.002518 0.000179 0.00416 -P 2.93199 17.5568 11.70974 0.000526 0.007813 -0.001525 -P 0.00186 2.92919 5.85689 0.002518 0.00416 0.000179 -P 2.93199 11.70974 17.5568 0.000526 -0.001525 0.007813 -P 5.85689 0.00186 2.92919 0.000179 0.002518 0.00416 -P 2.92919 0.00186 5.85689 0.00416 0.002518 0.000179 -P 5.85689 2.92919 0.00186 0.000179 0.00416 0.002518 -P 2.92919 5.85689 0.00186 0.00416 0.000179 0.002518 -P 17.55049 17.55049 8.79213 0.006684 0.006684 -0.002682 -P 17.55049 8.79213 17.55049 0.006684 -0.002682 0.006684 -P 8.79213 17.55049 17.55049 -0.002682 0.006684 0.006684 -P 17.56084 17.56084 14.63507 0.003772 0.003772 0.001203 -P 17.56084 14.63507 17.56084 0.003772 0.001203 0.003772 -P 14.63507 17.56084 17.56084 0.001203 0.003772 0.003772 -P 0.00175 0.00175 2.92851 0.002406 0.002406 0.001809 -P 0.00175 2.92851 0.00175 0.002406 0.001809 0.002406 -P 2.92851 0.00175 0.00175 0.001809 0.002406 0.002406 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1031.47360019 stress="-9.85844 -0.16975 -0.16975 -0.16975 -9.85844 -0.16975 -0.16975 -0.16975 -9.85844" pbc="T T T" -In 10.6066 7.02095 7.02095 -0.003 0.002182 0.002182 -In 7.02095 10.6066 7.02095 0.002182 -0.003 0.002182 -In 7.02095 7.02095 10.6066 0.002182 0.002182 -0.003 -In 13.12212 10.37618 7.46623 -0.0008 0.006149 0.000721 -In 13.12212 7.46623 10.37618 -0.0008 0.000721 0.006149 -In 10.37618 13.12212 7.46623 0.006149 -0.0008 0.000721 -In 10.37618 7.46623 13.12212 0.006149 0.000721 -0.0008 -In 7.46623 13.12212 10.37618 0.000721 -0.0008 0.006149 -In 7.46623 10.37618 13.12212 0.000721 0.006149 -0.0008 -In 10.23441 10.23441 4.36262 0.000931 0.000931 -0.002382 -In 10.23441 4.36262 10.23441 0.000931 -0.002382 0.000931 -In 4.36262 10.23441 10.23441 -0.002382 0.000931 0.000931 -In 7.33903 7.33903 4.3461 -3.0e-5 -3.0e-5 -0.002259 -In 7.33903 4.3461 7.33903 -3.0e-5 -0.002259 -3.0e-5 -In 4.3461 7.33903 7.33903 -0.002259 -3.0e-5 -3.0e-5 -In 13.06985 13.06985 10.17916 0.002956 0.002956 -0.004518 -In 13.06985 10.17916 13.06985 0.002956 -0.004518 0.002956 -In 10.17916 13.06985 13.06985 -0.004518 0.002956 0.002956 -In 13.20468 7.33043 4.37287 0.007197 -0.001059 -0.007108 -In 13.20468 4.37287 7.33043 0.007197 -0.007108 -0.001059 -In 7.33043 13.20468 4.37287 -0.001059 0.007197 -0.007108 -In 4.37287 13.20468 7.33043 -0.007108 0.007197 -0.001059 -In 7.33043 4.37287 13.20468 -0.001059 -0.007108 0.007197 -In 4.37287 7.33043 13.20468 -0.007108 -0.001059 0.007197 -In 10.26178 4.36025 4.36025 0.000349 -0.003778 -0.003778 -In 4.36025 10.26178 4.36025 -0.003778 0.000349 -0.003778 -In 4.36025 4.36025 10.26178 -0.003778 -0.003778 0.000349 -In 16.0704 10.2545 10.2545 0.00376 0.003187 0.003187 -In 10.2545 16.0704 10.2545 0.003187 0.00376 0.003187 -In 10.2545 10.2545 16.0704 0.003187 0.003187 0.00376 -In 16.079 7.3427 7.3427 0.003246 -0.002425 -0.002425 -In 13.17725 13.17725 4.41488 0.000704 0.000704 -0.004943 -In 13.17725 4.41488 13.17725 0.000704 -0.004943 0.000704 -In 7.3427 16.079 7.3427 -0.002425 0.003246 -0.002425 -In 7.3427 7.3427 16.079 -0.002425 -0.002425 0.003246 -In 4.41488 13.17725 13.17725 -0.004943 0.000704 0.000704 -In 10.2637 7.31585 1.43866 0.004584 -0.001468 -0.006241 -In 7.31585 10.2637 1.43866 -0.001468 0.004584 -0.006241 -In 10.2637 1.43866 7.31585 0.004584 -0.006241 -0.001468 -In 7.31585 1.43866 10.2637 -0.001468 -0.006241 0.004584 -In 1.43866 10.2637 7.31585 -0.006241 0.004584 -0.001468 -In 1.43866 7.31585 10.2637 -0.006241 -0.001468 0.004584 -In 4.39324 4.39324 4.39324 0.000361 0.000361 0.000361 -In 16.07957 13.18067 7.32473 0.004964 0.003035 0.001413 -In 13.18067 16.07957 7.32473 0.003035 0.004964 0.001413 -In 16.07957 7.32473 13.18067 0.004964 0.001413 0.003035 -In 13.18067 7.32473 16.07957 0.003035 0.001413 0.004964 -In 7.32473 16.07957 13.18067 0.001413 0.004964 0.003035 -In 7.32473 13.18067 16.07957 0.001413 0.003035 0.004964 -In 16.08779 10.25945 4.40915 0.005014 5.8e-5 -0.001881 -In 16.08779 4.40915 10.25945 0.005014 -0.001881 5.8e-5 -In 10.25945 16.08779 4.40915 5.8e-5 0.005014 -0.001881 -In 10.25945 4.40915 16.08779 5.8e-5 -0.001881 0.005014 -In 4.40915 16.08779 10.25945 -0.001881 0.005014 5.8e-5 -In 4.40915 10.25945 16.08779 -0.001881 5.8e-5 0.005014 -In 13.16799 10.25309 1.45437 -0.001782 0.000952 -0.003657 -In 10.25309 13.16799 1.45437 0.000952 -0.001782 -0.003657 -In 13.16799 1.45437 10.25309 -0.001782 -0.003657 0.000952 -In 10.25309 1.45437 13.16799 0.000952 -0.003657 -0.001782 -In 1.45437 13.16799 10.25309 -0.003657 -0.001782 0.000952 -In 1.45437 10.25309 13.16799 -0.003657 0.000952 -0.001782 -In 7.32429 4.39707 1.45529 -0.000127 0.001147 -0.005194 -In 7.32429 1.45529 4.39707 -0.000127 -0.005194 0.001147 -In 4.39707 7.32429 1.45529 0.001147 -0.000127 -0.005194 -In 4.39707 1.45529 7.32429 0.001147 -0.005194 -0.000127 -In 1.45529 7.32429 4.39707 -0.005194 -0.000127 0.001147 -In 1.45529 4.39707 7.32429 -0.005194 0.001147 -0.000127 -In 16.0673 13.15366 13.15366 0.002439 0.002929 0.002929 -In 13.15366 16.0673 13.15366 0.002929 0.002439 0.002929 -In 13.15366 13.15366 16.0673 0.002929 0.002929 0.002439 -In 16.0979 4.39301 4.39301 0.001308 -0.001204 -0.001204 -In 4.39301 16.0979 4.39301 -0.001204 0.001308 -0.001204 -In 4.39301 4.39301 16.0979 -0.001204 -0.001204 0.001308 -In 13.17766 4.39117 1.45938 0.002663 -0.001044 -0.003745 -In 13.17766 1.45938 4.39117 0.002663 -0.003745 -0.001044 -In 4.39117 13.17766 1.45938 -0.001044 0.002663 -0.003745 -In 1.45938 13.17766 4.39117 -0.003745 0.002663 -0.001044 -In 4.39117 1.45938 13.17766 -0.001044 -0.003745 0.002663 -In 1.45938 4.39117 13.17766 -0.003745 -0.001044 0.002663 -In 16.07249 16.07249 10.24318 0.003315 0.003315 0.000674 -In 16.07249 10.24318 16.07249 0.003315 0.000674 0.003315 -In 10.24318 16.07249 16.07249 0.000674 0.003315 0.003315 -In 16.10289 7.31989 1.45701 0.001769 -0.002065 -0.005116 -In 16.10289 1.45701 7.31989 0.001769 -0.005116 -0.002065 -In 7.31989 16.10289 1.45701 -0.002065 0.001769 -0.005116 -In 1.45701 16.10289 7.31989 -0.005116 0.001769 -0.002065 -In 7.31989 1.45701 16.10289 -0.002065 -0.005116 0.001769 -In 1.45701 7.31989 16.10289 -0.005116 -0.002065 0.001769 -In 10.25531 1.45342 1.45342 0.002896 -0.004172 -0.004172 -In 1.45342 10.25531 1.45342 -0.004172 0.002896 -0.004172 -In 1.45342 1.45342 10.25531 -0.004172 -0.004172 0.002896 -In 16.09706 16.09706 4.39003 -0.001079 -0.001079 0.001267 -In 16.09706 4.39003 16.09706 -0.001079 0.001267 -0.001079 -In 16.09291 13.17093 1.45971 -0.002133 0.000684 -0.000515 -In 4.39003 16.09706 16.09706 0.001267 -0.001079 -0.001079 -In 13.17093 16.09291 1.45971 0.000684 -0.002133 -0.000515 -In 16.09291 1.45971 13.17093 -0.002133 -0.000515 0.000684 -In 13.17093 1.45971 16.09291 0.000684 -0.000515 -0.002133 -In 1.45971 16.09291 13.17093 -0.000515 -0.002133 0.000684 -In 1.45971 13.17093 16.09291 -0.000515 0.000684 -0.002133 -In 4.39182 1.46445 1.46445 0.000851 -0.001071 -0.001071 -In 1.46445 4.39182 1.46445 -0.001071 0.000851 -0.001071 -In 1.46445 1.46445 4.39182 -0.001071 -0.001071 0.000851 -In 16.09231 16.09231 16.09231 -0.0019 -0.0019 -0.0019 -In 16.0983 1.46213 1.46213 7.4e-5 -0.000702 -0.000702 -In 1.46213 16.0983 1.46213 -0.000702 7.4e-5 -0.000702 -In 1.46213 1.46213 16.0983 -0.000702 -0.000702 7.4e-5 -P 11.49592 11.49592 9.00132 -0.001172 -0.001172 -0.003682 -P 11.49592 9.00132 11.49592 -0.001172 -0.003682 -0.001172 -P 9.00132 11.49592 11.49592 -0.003682 -0.001172 -0.001172 -P 11.77187 8.85932 5.85041 0.002548 -0.003554 -2.2e-5 -P 11.77187 5.85041 8.85932 0.002548 -2.2e-5 -0.003554 -P 8.85932 11.77187 5.85041 -0.003554 0.002548 -2.2e-5 -P 8.85932 5.85041 11.77187 -0.003554 -2.2e-5 0.002548 -P 5.85041 11.77187 8.85932 -2.2e-5 0.002548 -0.003554 -P 5.85041 8.85932 11.77187 -2.2e-5 -0.003554 0.002548 -P 8.75859 5.84098 5.84098 0.003752 -0.004317 -0.004317 -P 5.84098 8.75859 5.84098 -0.004317 0.003752 -0.004317 -P 5.84098 5.84098 8.75859 -0.004317 -0.004317 0.003752 -P 14.6135 8.79154 8.79154 -0.001343 -0.001841 -0.001841 -P 8.79154 14.6135 8.79154 -0.001841 -0.001343 -0.001841 -P 8.79154 8.79154 14.6135 -0.001841 -0.001841 -0.001343 -P 8.78822 8.78822 2.89158 -0.001609 -0.001609 0.000302 -P 8.78822 2.89158 8.78822 -0.001609 0.000302 -0.001609 -P 2.89158 8.78822 8.78822 0.000302 -0.001609 -0.001609 -P 14.59832 11.70445 11.70445 -0.003596 -0.000704 -0.000704 -P 11.70445 14.59832 11.70445 -0.000704 -0.003596 -0.000704 -P 11.70445 11.70445 14.59832 -0.000704 -0.000704 -0.003596 -P 14.61961 11.70056 5.87722 0.001398 -0.004136 -0.004604 -P 11.70056 14.61961 5.87722 -0.004136 0.001398 -0.004604 -P 14.61961 5.87722 11.70056 0.001398 -0.004604 -0.004136 -P 11.70056 5.87722 14.61961 -0.004136 -0.004604 0.001398 -P 5.87722 14.61961 11.70056 -0.004604 0.001398 -0.004136 -P 5.87722 11.70056 14.61961 -0.004604 -0.004136 0.001398 -P 14.63899 5.86184 5.86184 -0.000108 -0.001108 -0.001108 -P 11.71431 11.71431 2.93571 5.1e-5 5.1e-5 -0.000487 -P 11.71431 2.93571 11.71431 5.1e-5 -0.000487 5.1e-5 -P 5.86184 14.63899 5.86184 -0.001108 -0.000108 -0.001108 -P 5.86184 5.86184 14.63899 -0.001108 -0.001108 -0.000108 -P 2.93571 11.71431 11.71431 -0.000487 5.1e-5 5.1e-5 -P 11.71513 5.8634 2.93019 -0.001766 -0.00152 -0.000182 -P 11.71513 2.93019 5.8634 -0.001766 -0.000182 -0.00152 -P 5.8634 11.71513 2.93019 -0.00152 -0.001766 -0.000182 -P 2.93019 11.71513 5.8634 -0.000182 -0.001766 -0.00152 -P 5.8634 2.93019 11.71513 -0.00152 -0.000182 -0.001766 -P 2.93019 5.8634 11.71513 -0.000182 -0.00152 -0.001766 -P 5.85752 5.85752 2.92969 -0.001704 -0.001704 -0.000242 -P 5.85752 2.92969 5.85752 -0.001704 -0.000242 -0.001704 -P 2.92969 5.85752 5.85752 -0.000242 -0.001704 -0.001704 -P 14.60126 14.60126 8.80387 0.002544 0.002544 0.000668 -P 14.60126 8.80387 14.60126 0.002544 0.000668 0.002544 -P 8.80387 14.60126 14.60126 0.000668 0.002544 0.002544 -P 14.64828 8.79858 2.91621 0.001401 -0.000964 -0.002074 -P 14.64828 2.91621 8.79858 0.001401 -0.002074 -0.000964 -P 8.79858 14.64828 2.91621 -0.000964 0.001401 -0.002074 -P 8.79858 2.91621 14.64828 -0.000964 -0.002074 0.001401 -P 2.91621 14.64828 8.79858 -0.002074 0.001401 -0.000964 -P 2.91621 8.79858 14.64828 -0.002074 -0.000964 0.001401 -P 8.77669 2.91677 2.91677 -0.003349 -0.000971 -0.000971 -P 2.91677 8.77669 2.91677 -0.000971 -0.003349 -0.000971 -P 2.91677 2.91677 8.77669 -0.000971 -0.000971 -0.003349 -P 17.54889 11.71463 8.78848 0.004713 -0.001908 -0.000411 -P 17.54889 8.78848 11.71463 0.004713 -0.000411 -0.001908 -P 11.71463 17.54889 8.78848 -0.001908 0.004713 -0.000411 -P 8.78848 17.54889 11.71463 -0.000411 0.004713 -0.001908 -P 11.71463 8.78848 17.54889 -0.001908 -0.000411 0.004713 -P 8.78848 11.71463 17.54889 -0.000411 -0.001908 0.004713 -P 17.55287 8.7827 5.85926 0.00577 -0.002041 -0.002588 -P 17.55287 5.85926 8.7827 0.00577 -0.002588 -0.002041 -P 8.7827 17.55287 5.85926 -0.002041 0.00577 -0.002588 -P 5.85926 17.55287 8.7827 -0.002588 0.00577 -0.002041 -P 8.7827 5.85926 17.55287 -0.002041 -0.002588 0.00577 -P 5.85926 8.7827 17.55287 -0.002588 -0.002041 0.00577 -P 14.6314 14.6314 14.6314 0.002233 0.002233 0.002233 -P 14.63212 14.63212 2.92936 0.002163 0.002163 -0.002317 -P 14.63212 2.92936 14.63212 0.002163 -0.002317 0.002163 -P 2.92936 14.63212 14.63212 -0.002317 0.002163 0.002163 -P 14.63698 2.92881 2.92881 -0.001981 0.002262 0.002262 -P 2.92881 14.63698 2.92881 0.002262 -0.001981 0.002262 -P 2.92881 2.92881 14.63698 0.002262 0.002262 -0.001981 -P 2.93104 2.93104 2.93104 0.000456 0.000456 0.000456 -P 17.55231 14.63009 11.71357 0.004792 0.001822 0.002079 -P 17.55231 11.71357 14.63009 0.004792 0.002079 0.001822 -P 14.63009 17.55231 11.71357 0.001822 0.004792 0.002079 -P 14.63009 11.71357 17.55231 0.001822 0.002079 0.004792 -P 11.71357 17.55231 14.63009 0.002079 0.004792 0.001822 -P 11.71357 14.63009 17.55231 0.002079 0.001822 0.004792 -P 17.55859 14.63537 5.85962 0.003835 0.000345 -0.001992 -P 14.63537 17.55859 5.85962 0.000345 0.003835 -0.001992 -P 17.55859 5.85962 14.63537 0.003835 -0.001992 0.000345 -P 14.63537 5.85962 17.55859 0.000345 -0.001992 0.003835 -P 17.55713 11.70959 2.93195 0.005664 0.001732 -0.002056 -P 5.85962 17.55859 14.63537 -0.001992 0.003835 0.000345 -P 5.85962 14.63537 17.55859 -0.001992 0.000345 0.003835 -P 11.70959 17.55713 2.93195 0.001732 0.005664 -0.002056 -P 17.55713 2.93195 11.70959 0.005664 -0.002056 0.001732 -P 11.70959 2.93195 17.55713 0.001732 -0.002056 0.005664 -P 0.00185 5.85704 2.92926 0.000615 -4.9e-5 0.001883 -P 2.93195 17.55713 11.70959 -0.002056 0.005664 0.001732 -P 0.00185 2.92926 5.85704 0.000615 0.001883 -4.9e-5 -P 2.93195 11.70959 17.55713 -0.002056 0.001732 0.005664 -P 5.85704 0.00185 2.92926 -4.9e-5 0.000615 0.001883 -P 2.92926 0.00185 5.85704 0.001883 0.000615 -4.9e-5 -P 5.85704 2.92926 0.00185 -4.9e-5 0.001883 0.000615 -P 2.92926 5.85704 0.00185 0.001883 -4.9e-5 0.000615 -P 17.55086 17.55086 8.79204 0.004568 0.004568 -0.002241 -P 17.55086 8.79204 17.55086 0.004568 -0.002241 0.004568 -P 8.79204 17.55086 17.55086 -0.002241 0.004568 0.004568 -P 17.56102 17.56102 14.63511 0.00125 0.00125 7.9e-5 -P 17.56102 14.63511 17.56102 0.00125 7.9e-5 0.00125 -P 14.63511 17.56102 17.56102 7.9e-5 0.00125 0.00125 -P 0.00181 0.00181 2.92864 0.000124 0.000124 0.000785 -P 0.00181 2.92864 0.00181 0.000124 0.000785 0.000124 -P 2.92864 0.00181 0.00181 0.000785 0.000124 0.000124 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.83818554 stress="-14.42679 2.19845 0.69881 2.19845 -14.42679 0.69881 0.69881 0.69881 -13.31251" pbc="T T T" -In 9.87025 7.65155 7.42751 0.042772 -0.031749 -0.023067 -In 7.65155 9.87025 7.42751 -0.031749 0.042772 -0.023067 -In 7.1911 7.1911 10.33586 -0.03238 -0.03238 0.036336 -In 13.05749 10.32932 7.40942 -0.015545 0.014184 0.056167 -In 13.00804 7.4731 10.26754 -0.024934 0.033356 0.087808 -In 10.32932 13.05749 7.40942 0.014184 -0.015545 0.056167 -In 10.30741 7.46537 13.11334 0.04549 0.011699 -0.013765 -In 7.4731 13.00804 10.26754 0.033356 -0.024934 0.087808 -In 7.46537 10.30741 13.11334 0.011699 0.04549 -0.013765 -In 10.26448 10.26448 4.39111 -0.006083 -0.006083 0.016861 -In 10.24814 4.43854 10.20331 0.007623 0.009114 0.007261 -In 4.43854 10.24814 10.20331 0.009114 0.007623 0.007261 -In 7.2856 7.2856 4.36149 0.012746 0.012746 0.006038 -In 7.3397 4.38362 7.28047 -0.006566 -0.000775 0.008872 -In 4.38362 7.3397 7.28047 -0.000775 -0.006566 0.008872 -In 13.07526 13.07526 10.1811 -0.009547 -0.009547 0.01415 -In 13.08914 10.2292 13.09954 -0.015294 -0.037161 -0.001274 -In 10.2292 13.08914 13.09954 -0.037161 -0.015294 -0.001274 -In 13.10817 7.35071 4.45079 -0.003704 0.013832 0.008148 -In 13.05634 4.51685 7.35002 -0.010271 0.00818 0.0238 -In 7.35071 13.10817 4.45079 0.013832 -0.003704 0.008148 -In 4.51685 13.05634 7.35002 0.00818 -0.010271 0.0238 -In 7.32151 4.40393 13.16855 0.01406 0.010632 -0.012573 -In 4.40393 7.32151 13.16855 0.010632 0.01406 -0.012573 -In 10.23391 4.42639 4.41616 -0.011587 -0.002818 -0.000708 -In 4.42639 10.23391 4.41616 -0.002818 -0.011587 -0.000708 -In 4.37691 4.37691 10.24949 0.00889 0.00889 -0.004075 -In 16.06801 10.25668 10.24628 -0.006054 -0.000877 0.011705 -In 10.25668 16.06801 10.24628 -0.000877 -0.006054 0.011705 -In 10.25994 10.25994 16.09551 0.001247 0.001247 -0.004479 -In 16.06055 7.34686 7.33696 -0.005784 0.020634 0.034285 -In 13.17666 13.17666 4.40045 0.001967 0.001967 0.007283 -In 13.16067 4.4259 13.14924 0.011662 0.006618 0.011812 -In 7.34686 16.06055 7.33696 0.020634 -0.005784 0.034285 -In 7.31968 7.31968 16.10392 0.008884 0.008884 -0.001373 -In 4.4259 13.16067 13.14924 0.006618 0.011662 0.011812 -In 10.23773 7.33138 1.4687 0.005664 0.000732 -0.002232 -In 7.33138 10.23773 1.4687 0.000732 0.005664 -0.002232 -In 10.2444 1.46339 7.32619 -0.000853 0.000283 0.004884 -In 7.32767 1.4584 10.23935 -0.0011 -0.00284 0.009344 -In 1.46339 10.2444 7.32619 0.000283 -0.000853 0.004884 -In 1.4584 7.32767 10.23935 -0.00284 -0.0011 0.009344 -In 4.38157 4.38157 4.38203 0.003144 0.003144 0.013702 -In 16.0798 13.1652 7.32297 0.003612 0.003337 0.007089 -In 13.1652 16.0798 7.32297 0.003337 0.003612 0.007089 -In 16.06119 7.33431 13.14288 -0.004175 -0.008316 0.015646 -In 13.16342 7.32995 16.08198 0.010949 -0.004615 0.00256 -In 7.33431 16.06119 13.14288 -0.008316 -0.004175 0.015646 -In 7.32995 13.16342 16.08198 -0.004615 0.010949 0.00256 -In 16.07494 10.24907 4.4143 0.002473 0.010961 0.008797 -In 16.04554 4.43318 10.23629 -0.006102 0.01262 0.043849 -In 10.24907 16.07494 4.4143 0.010961 0.002473 0.008797 -In 10.24405 4.41885 16.07789 0.022727 0.001537 -0.001258 -In 4.43318 16.04554 10.23629 0.01262 -0.006102 0.043849 -In 4.41885 10.24405 16.07789 0.001537 0.022727 -0.001258 -In 13.17858 10.25117 1.46082 0.00435 -0.002319 0.00444 -In 10.25117 13.17858 1.46082 -0.002319 0.00435 0.00444 -In 13.16157 1.47891 10.23614 0.004392 0.00306 0.007033 -In 10.24819 1.47432 13.14678 0.002993 0.001043 0.006537 -In 1.47891 13.16157 10.23614 0.00306 0.004392 0.007033 -In 1.47432 10.24819 13.14678 0.001043 0.002993 0.006537 -In 7.31628 4.37155 1.45065 0.007131 0.003091 0.005553 -In 7.32166 1.45016 4.39389 0.006562 0.000521 0.009638 -In 4.37155 7.31628 1.45065 0.003091 0.007131 0.005553 -In 4.39864 1.44747 7.32001 0.004641 0.001688 0.022782 -In 1.45016 7.32166 4.39389 0.000521 0.006562 0.009638 -In 1.44747 4.39864 7.32001 0.001688 0.004641 0.022782 -In 16.09133 13.1706 13.15666 0.001377 -0.00541 0.002829 -In 13.1706 16.09133 13.15666 -0.00541 0.001377 0.002829 -In 13.18271 13.18271 16.10096 -0.005683 -0.005683 0.003872 -In 16.06974 4.405 4.40979 0.004725 0.005334 0.008795 -In 4.405 16.06974 4.40979 0.005334 0.004725 0.008795 -In 4.38231 4.38231 16.09088 0.002586 0.002586 0.009174 -In 13.15847 4.40716 1.47156 0.007756 -0.002115 -0.000456 -In 13.15882 1.48338 4.41462 0.001578 -0.001126 0.000634 -In 4.40716 13.15847 1.47156 -0.002115 0.007756 -0.000456 -In 1.48338 13.15882 4.41462 -0.001126 0.001578 0.000634 -In 4.39643 1.45285 13.15811 0.001379 0.002388 0.010985 -In 1.45285 4.39643 13.15811 0.002388 0.001379 0.010985 -In 16.07797 16.07797 10.23842 0.005009 0.005009 0.003403 -In 16.08673 10.25384 16.07143 -0.000174 -0.021131 0.004442 -In 10.25384 16.08673 16.07143 -0.021131 -0.000174 0.004442 -In 16.07414 7.3312 1.47728 0.005551 0.001258 0.002587 -In 16.06417 1.49053 7.33337 0.001494 0.00232 0.015308 -In 7.3312 16.07414 1.47728 0.001258 0.005551 0.002587 -In 1.49053 16.06417 7.33337 0.00232 0.001494 0.015308 -In 7.32355 1.44613 16.08276 0.000804 0.003292 0.006717 -In 1.44613 7.32355 16.08276 0.003292 0.000804 0.006717 -In 10.24303 1.46791 1.46724 0.000587 0.000286 0.000648 -In 1.46791 10.24303 1.46724 0.000286 0.000587 0.000648 -In 1.45156 1.45156 10.24018 0.005742 0.005742 0.026295 -In 16.10142 16.10142 4.40524 0.002473 0.002473 0.003802 -In 16.08689 4.40026 16.08877 0.008008 0.000385 0.009991 -In 16.11288 13.17329 1.47405 0.000359 0.000822 0.002769 -In 4.40026 16.08689 16.08877 0.000385 0.008008 0.009991 -In 13.17329 16.11288 1.47405 0.000822 0.000359 0.002769 -In 16.09273 1.47256 13.15978 0.007731 0.006601 0.010754 -In 13.16601 1.47656 16.08959 0.004539 0.002161 0.00514 -In 1.47256 16.09273 13.15978 0.006601 0.007731 0.010754 -In 1.47656 13.16601 16.08959 0.002161 0.004539 0.00514 -In 4.39167 1.44847 1.46532 0.002022 0.005327 0.01055 -In 1.44847 4.39167 1.46532 0.005327 0.002022 0.01055 -In 1.45671 1.45671 4.40167 0.005531 0.005531 0.010266 -In 16.10406 16.10406 16.09661 0.004126 0.004126 0.00676 -In 16.09125 1.47062 1.46842 0.00632 0.003479 0.006146 -In 1.47062 16.09125 1.46842 0.003479 0.00632 0.006146 -In 1.46189 1.46189 16.09251 0.00534 0.00534 0.011797 -P 11.48905 11.48905 9.03422 0.086225 0.086225 -0.118524 -P 11.46878 9.07456 11.54557 0.097793 -0.103739 0.026761 -P 9.07456 11.46878 11.54557 -0.103739 0.097793 0.026761 -P 11.63744 8.80758 5.93158 -0.000719 -0.00824 -0.023069 -P 11.52563 6.06044 8.74043 0.000184 -0.022094 -0.024205 -P 8.80758 11.63744 5.93158 -0.00824 -0.000719 -0.023069 -P 8.825 5.89337 11.72219 -0.018707 -0.008043 -0.002518 -P 6.06044 11.52563 8.74043 -0.022094 0.000184 -0.024205 -P 5.89337 8.825 11.72219 -0.008043 -0.018707 -0.002518 -P 8.77191 5.9069 5.87133 -0.010789 -0.016799 -0.016348 -P 5.9069 8.77191 5.87133 -0.016799 -0.010789 -0.016348 -P 5.83361 5.83361 8.73249 -0.003981 -0.003981 -0.000859 -P 14.58531 8.81517 8.78884 0.021752 -0.010875 -0.036734 -P 8.81517 14.58531 8.78884 -0.010875 0.021752 -0.036734 -P 8.78546 8.78546 14.6564 0.002363 0.002363 -0.004762 -P 8.78072 8.78072 2.941 -0.00401 -0.00401 0.002416 -P 8.77848 2.9354 8.78068 0.002204 9.8e-5 -0.008983 -P 2.9354 8.77848 8.78068 9.8e-5 0.002204 -0.008983 -P 14.61546 11.72258 11.71052 0.001185 0.002318 -0.014838 -P 11.72258 14.61546 11.71052 0.002318 0.001185 -0.014838 -P 11.72641 11.72641 14.6464 -0.005035 -0.005035 -0.007658 -P 14.59852 11.69927 5.8854 -0.003136 -0.007728 -0.008208 -P 11.69927 14.59852 5.8854 -0.007728 -0.003136 -0.008208 -P 14.55166 5.93269 11.66314 0.012654 -0.01871 -0.032779 -P 11.69119 5.89607 14.59886 -0.021402 -0.004009 -0.001275 -P 5.93269 14.55166 11.66314 -0.01871 0.012654 -0.032779 -P 5.89607 11.69119 14.59886 -0.004009 -0.021402 -0.001275 -P 14.60407 5.87992 5.87345 0.002253 -0.009188 -0.015414 -P 11.72082 11.72082 2.91729 -0.006089 -0.006089 0.003828 -P 11.69576 2.96047 11.68383 -0.005845 -0.003256 -0.008795 -P 5.87992 14.60407 5.87345 -0.009188 0.002253 -0.015414 -P 5.85527 5.85527 14.63865 -0.002236 -0.002236 -0.000671 -P 2.96047 11.69576 11.68383 -0.003256 -0.005845 -0.008795 -P 11.69944 5.87203 2.94046 -0.001748 -0.001269 -0.004058 -P 11.69215 2.95743 5.87595 -0.00082 -0.006976 -0.007083 -P 5.87203 11.69944 2.94046 -0.001269 -0.001748 -0.004058 -P 2.95743 11.69215 5.87595 -0.006976 -0.00082 -0.007083 -P 5.86418 2.93084 11.70339 -0.002427 -0.003134 -0.00355 -P 2.93084 5.86418 11.70339 -0.003134 -0.002427 -0.00355 -P 5.83157 5.83157 2.89303 0.000107 0.000107 0.001672 -P 5.84846 2.91763 5.84922 -0.000671 0.002604 -0.013746 -P 2.91763 5.84846 5.84922 0.002604 -0.000671 -0.013746 -P 14.60277 14.60277 8.79662 -0.004435 -0.004435 -0.002713 -P 14.60235 8.80318 14.6047 0.000707 0.022027 -0.005692 -P 8.80318 14.60235 14.6047 0.022027 0.000707 -0.005692 -P 14.60489 8.78318 2.95912 -0.005217 -0.006832 -0.006682 -P 14.56879 2.99293 8.76412 0.000953 -0.011948 -0.01575 -P 8.78318 14.60489 2.95912 -0.006832 -0.005217 -0.006682 -P 8.78676 2.93239 14.62576 -0.006498 -0.00077 -0.005006 -P 2.99293 14.56879 8.76412 -0.011948 0.000953 -0.01575 -P 2.93239 8.78676 14.62576 -0.00077 -0.006498 -0.005006 -P 8.78193 2.93487 2.94228 -0.000172 0.00122 -0.005054 -P 2.93487 8.78193 2.94228 0.00122 -0.000172 -0.005054 -P 2.91971 2.91971 8.77402 -0.000131 -0.000131 -0.013765 -P 17.55736 11.70733 8.78434 -0.002053 -0.001763 -0.007129 -P 17.55455 8.78998 11.69876 -0.000945 0.001567 -0.01022 -P 11.70733 17.55736 8.78434 -0.001763 -0.002053 -0.007129 -P 8.78998 17.55455 11.69876 0.001567 -0.000945 -0.01022 -P 11.71177 8.78523 0.0043 -0.006717 -0.000232 -0.001444 -P 8.78523 11.71177 0.0043 -0.000232 -0.006717 -0.001444 -P 17.55019 8.78525 5.86759 0.006804 -0.006565 -0.014093 -P 17.54371 5.87118 8.78234 0.007933 -0.007561 -0.023657 -P 8.78525 17.55019 5.86759 -0.006565 0.006804 -0.014093 -P 5.87118 17.54371 8.78234 -0.007561 0.007933 -0.023657 -P 8.78153 5.8539 0.0044 -0.006475 -0.001135 0.000609 -P 5.8539 8.78153 0.0044 -0.001135 -0.006475 0.000609 -P 14.64552 14.64552 14.63299 -0.001375 -0.001375 -0.004622 -P 14.64245 14.64245 2.93204 -0.004201 -0.004201 -0.002746 -P 14.62284 2.94542 14.61711 -0.007027 -0.002184 -0.011154 -P 2.94542 14.62284 14.61711 -0.002184 -0.007027 -0.011154 -P 14.62393 2.93564 2.93407 -0.006288 -0.003475 -0.00669 -P 2.93564 14.62393 2.93407 -0.003475 -0.006288 -0.00669 -P 2.92236 2.92236 14.6185 -0.001513 -0.001513 -0.011045 -P 2.91632 2.91632 2.92413 -0.004067 -0.004067 -0.012962 -P 0.00968 14.63127 11.69675 -0.002136 -0.002794 -0.007504 -P 0.01153 11.7106 14.61908 -0.001037 0.001284 -0.004168 -P 14.63127 0.00968 11.69675 -0.002794 -0.002136 -0.007504 -P 14.65021 11.71583 0.00346 -0.004113 0.001012 -0.002183 -P 11.7106 0.01153 14.61908 0.001284 -0.001037 -0.004168 -P 11.71583 14.65021 0.00346 0.001012 -0.004113 -0.002183 -P 0.00423 14.62617 5.8655 -0.006015 -0.005571 -0.005404 -P 14.62617 0.00423 5.8655 -0.005571 -0.006015 -0.005404 -P 17.53936 5.86656 14.61203 -0.002303 0.001693 -0.01235 -P 14.62571 5.86386 17.55924 -0.010346 0.003227 -0.007687 -P 0.0052 11.70339 2.94832 -0.002663 -0.003869 -0.003678 -P 5.86656 17.53936 14.61203 0.001693 -0.002303 -0.01235 -P 5.86386 14.62571 17.55924 0.003227 -0.010346 -0.007687 -P 11.70339 0.0052 2.94832 -0.003869 -0.002663 -0.003678 -P 17.5392 2.94891 11.68642 -0.000141 -0.008609 -0.019722 -P 11.70169 2.94361 17.55569 -0.009372 -0.002546 -0.002036 -P 17.54351 5.8573 2.9342 -0.002346 -0.001988 -0.009048 -P 2.94891 17.5392 11.68642 -0.008609 -0.000141 -0.019722 -P 17.54732 2.93141 5.86006 -0.004404 -0.006164 -0.013317 -P 2.94361 11.70169 17.55569 -0.002546 -0.009372 -0.002036 -P 5.8573 17.54351 2.9342 -0.001988 -0.002346 -0.009048 -P 2.93141 17.54732 5.86006 -0.006164 -0.004404 -0.013317 -P 5.85107 2.9083 17.54813 -0.000571 0.000367 -0.007644 -P 2.9083 5.85107 17.54813 0.000367 -0.000571 -0.007644 -P 17.54992 17.54992 8.77176 -0.004438 -0.004438 -0.009925 -P 17.54689 8.78713 17.55978 -0.000325 0.006032 -0.003407 -P 8.78713 17.54689 17.55978 0.006032 -0.000325 -0.003407 -P 0.00398 0.00398 14.6221 -0.004822 -0.004822 -0.009965 -P 0.01166 14.63397 17.55794 -0.003659 -0.003539 -0.004823 -P 14.63397 0.01166 17.55794 -0.003539 -0.003659 -0.004823 -P 17.56107 17.56107 2.92803 -0.005296 -0.005296 -0.008183 -P 17.55353 2.93009 17.55473 -0.005779 -0.003171 -0.010857 -P 2.93009 17.55353 17.55473 -0.003171 -0.005779 -0.010857 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.84304386 stress="-14.38057 1.94482 0.62964 1.94482 -14.38057 0.62964 0.62964 0.62964 -13.2905" pbc="T T T" -In 9.87231 7.65002 7.42639 0.030286 -0.028517 -0.024723 -In 7.65002 9.87231 7.42639 -0.028517 0.030286 -0.024723 -In 7.18953 7.18953 10.33761 -0.030767 -0.030767 0.028005 -In 13.05674 10.33001 7.41213 0.005708 -0.003523 0.015937 -In 13.00683 7.47471 10.27178 -0.000947 0.006538 0.045176 -In 10.33001 13.05674 7.41213 -0.003523 0.005708 0.015937 -In 10.30961 7.46593 13.11268 0.0246 -0.001596 -0.004137 -In 7.47471 13.00683 10.27178 0.006538 -0.000947 0.045176 -In 7.46593 10.30961 13.11268 -0.001596 0.0246 -0.004137 -In 10.26418 10.26418 4.39192 -0.005383 -0.005383 0.006521 -In 10.2485 4.43898 10.20366 0.002031 0.005179 0.000771 -In 4.43898 10.2485 10.20366 0.005179 0.002031 0.000771 -In 7.28622 7.28622 4.36178 0.006928 0.006928 0.001132 -In 7.33939 4.38358 7.28089 -0.00494 -0.003276 0.00421 -In 4.38358 7.33939 7.28089 -0.003276 -0.00494 0.00421 -In 13.0748 13.0748 10.18179 0.006723 0.006723 0.014587 -In 13.0884 10.22741 13.09947 -0.00148 -0.020423 0.001357 -In 10.22741 13.0884 13.09947 -0.020423 -0.00148 0.001357 -In 13.10799 7.35138 4.45119 3.9e-5 0.004393 0.002278 -In 13.05585 4.51724 7.35117 -0.003666 0.001771 0.009591 -In 7.35138 13.10799 4.45119 0.004393 3.9e-5 0.002278 -In 4.51724 13.05585 7.35117 0.001771 -0.003666 0.009591 -In 7.32219 4.40444 13.16794 0.005766 0.004907 -0.006555 -In 4.40444 7.32219 13.16794 0.004907 0.005766 -0.006555 -In 10.23335 4.42625 4.41612 -0.005369 -0.004258 -0.002562 -In 4.42625 10.23335 4.41612 -0.004258 -0.005369 -0.002562 -In 4.37734 4.37734 10.24929 0.003202 0.003202 -0.004211 -In 16.06771 10.25664 10.24684 -0.004455 -0.002389 -0.000108 -In 10.25664 16.06771 10.24684 -0.002389 -0.004455 -0.000108 -In 10.26 10.26 16.0953 -6.8e-5 -6.8e-5 -0.003636 -In 16.06027 7.34786 7.33862 -0.000234 0.007235 0.010946 -In 13.17675 13.17675 4.40081 -0.000673 -0.000673 0.004516 -In 13.16124 4.42622 13.14981 0.004639 0.006387 0.002973 -In 7.34786 16.06027 7.33862 0.007235 -0.000234 0.010946 -In 7.32011 7.32011 16.10385 0.005076 0.005076 -0.003107 -In 4.42622 13.16124 13.14981 0.006387 0.004639 0.002973 -In 10.238 7.33142 1.46859 0.001898 -0.00072 -0.001028 -In 7.33142 10.238 1.46859 -0.00072 0.001898 -0.001028 -In 10.24436 1.46341 7.32642 -0.001015 -0.001046 -0.000782 -In 7.32762 1.45827 10.2398 -0.001634 -0.002078 0.000132 -In 1.46341 10.24436 7.32642 -0.001046 -0.001015 -0.000782 -In 1.45827 7.32762 10.2398 -0.002078 -0.001634 0.000132 -In 4.38172 4.38172 4.38269 0.001153 0.001153 0.003948 -In 16.07997 13.16536 7.32331 -0.001071 -0.000557 0.001784 -In 13.16536 16.07997 7.32331 -0.000557 -0.001071 0.001784 -In 16.06099 7.33391 13.14364 -0.006872 -0.004226 0.004729 -In 13.16395 7.32973 16.0821 0.003666 0.000201 -0.003979 -In 7.33391 16.06099 13.14364 -0.004226 -0.006872 0.004729 -In 7.32973 13.16395 16.0821 0.000201 0.003666 -0.003979 -In 16.07506 10.24959 4.41472 -4.8e-5 0.004063 0.004013 -In 16.04525 4.43378 10.2384 -0.000847 0.00322 0.016833 -In 10.24959 16.07506 4.41472 0.004063 -4.8e-5 0.004013 -In 10.24514 4.41892 16.07783 0.009211 -0.000841 6.5e-5 -In 4.43378 16.04525 10.2384 0.00322 -0.000847 0.016833 -In 4.41892 10.24514 16.07783 -0.000841 0.009211 6.5e-5 -In 13.17879 10.25105 1.46104 0.000349 -0.001281 0.002825 -In 10.25105 13.17879 1.46104 -0.001281 0.000349 0.002825 -In 13.16179 1.47906 10.23648 0.002081 0.001392 0.00014 -In 10.24833 1.47437 13.14709 0.000634 0.000337 0.002861 -In 1.47906 13.16179 10.23648 0.001392 0.002081 0.00014 -In 1.47437 10.24833 13.14709 0.000337 0.000634 0.002861 -In 7.31663 4.3717 1.45092 0.002453 0.002594 0.003567 -In 7.32198 1.45019 4.39436 0.003083 0.000737 0.002035 -In 4.3717 7.31663 1.45092 0.002594 0.002453 0.003567 -In 4.39886 1.44755 7.32111 0.000592 0.001708 0.006114 -In 1.45019 7.32198 4.39436 0.000737 0.003083 0.002035 -In 1.44755 4.39886 7.32111 0.001708 0.000592 0.006114 -In 16.0914 13.17033 13.1568 0.000223 -0.002846 -4.6e-5 -In 13.17033 16.0914 13.1568 -0.002846 0.000223 -4.6e-5 -In 13.18243 13.18243 16.10115 -0.004057 -0.004057 -0.000542 -In 16.06996 4.40525 4.41022 0.00179 0.001953 0.002444 -In 4.40525 16.06996 4.41022 0.001953 0.00179 0.002444 -In 4.38243 4.38243 16.09132 0.001365 0.001365 0.002602 -In 13.15884 4.40706 1.47154 0.002256 -0.001602 -0.000937 -In 13.1589 1.48333 4.41465 -0.00036 -0.001953 -0.000458 -In 4.40706 13.15884 1.47154 -0.001602 0.002256 -0.000937 -In 1.48333 13.1589 4.41465 -0.001953 -0.00036 -0.000458 -In 4.39649 1.45297 13.15864 -0.001173 -0.000384 0.002204 -In 1.45297 4.39649 13.15864 -0.000384 -0.001173 0.002204 -In 16.07821 16.07821 10.23859 0.001385 0.001385 -0.001076 -In 16.08673 10.25282 16.07164 0.000592 -0.009758 0.003026 -In 10.25282 16.08673 16.07164 -0.009758 0.000592 0.003026 -In 16.07441 7.33126 1.47741 0.001928 0.00083 -0.000489 -In 16.06424 1.49065 7.3341 0.000312 -0.000874 0.005092 -In 7.33126 16.07441 1.47741 0.00083 0.001928 -0.000489 -In 1.49065 16.06424 7.3341 -0.000874 0.000312 0.005092 -In 7.32359 1.44629 16.08309 0.000585 0.001415 0.002094 -In 1.44629 7.32359 16.08309 0.001415 0.000585 0.002094 -In 10.24306 1.46793 1.46727 -0.000281 -8.8e-5 0.001548 -In 1.46793 10.24306 1.46727 -8.8e-5 -0.000281 0.001548 -In 1.45184 1.45184 10.24145 0.002542 0.002542 0.008341 -In 16.10154 16.10154 4.40542 -0.000433 -0.000433 0.001337 -In 16.08728 4.40028 16.08925 0.002161 0.000997 0.002293 -In 16.1129 13.17333 1.47418 -0.001013 -0.000434 0.001333 -In 4.40028 16.08728 16.08925 0.000997 0.002161 0.002293 -In 13.17333 16.1129 1.47418 -0.000434 -0.001013 0.001333 -In 16.0931 1.47288 13.1603 0.003441 0.003076 0.002407 -In 13.16623 1.47666 16.08984 0.00139 0.001033 0.00228 -In 1.47288 16.0931 13.1603 0.003076 0.003441 0.002407 -In 1.47666 13.16623 16.08984 0.001033 0.00139 0.00228 -In 4.39176 1.44873 1.46583 0.001238 0.002075 0.002654 -In 1.44873 4.39176 1.46583 0.002075 0.001238 0.002654 -In 1.45697 1.45697 4.40217 0.001837 0.001837 0.003109 -In 16.10426 16.10426 16.09693 0.001077 0.001077 0.002216 -In 16.09155 1.47078 1.46872 0.001479 0.001057 0.002108 -In 1.47078 16.09155 1.46872 0.001057 0.001479 0.002108 -In 1.46215 1.46215 16.09308 0.00206 0.00206 0.002651 -P 11.49321 11.49321 9.0285 0.065251 0.065251 -0.07699 -P 11.4735 9.06955 11.54686 0.072503 -0.076015 0.021838 -P 9.06955 11.4735 11.54686 -0.076015 0.072503 0.021838 -P 11.63741 8.80718 5.93047 0.006542 0.002405 -0.006918 -P 11.52564 6.05938 8.73926 0.010289 -0.005819 -0.002122 -P 8.80718 11.63741 5.93047 0.002405 0.006542 -0.006918 -P 8.8241 5.89298 11.72207 -0.00185 -0.00025 0.001699 -P 6.05938 11.52564 8.73926 -0.005819 0.010289 -0.002122 -P 5.89298 8.8241 11.72207 -0.00025 -0.00185 0.001699 -P 8.77139 5.90609 5.87054 -0.010317 -0.013166 -0.009622 -P 5.90609 8.77139 5.87054 -0.013166 -0.010317 -0.009622 -P 5.83342 5.83342 8.73245 -0.002818 -0.002818 -0.001411 -P 14.58636 8.81465 8.78707 0.001472 -0.00793 -0.006559 -P 8.81465 14.58636 8.78707 -0.00793 0.001472 -0.006559 -P 8.78558 8.78558 14.65617 0.006129 0.006129 -0.017211 -P 8.78052 8.78052 2.94112 -0.000444 -0.000444 -0.00115 -P 8.77858 2.9354 8.78024 0.000685 0.00073 -0.000961 -P 2.9354 8.77858 8.78024 0.00073 0.000685 -0.000961 -P 14.61552 11.72269 11.7098 -0.007159 -0.004082 -0.003807 -P 11.72269 14.61552 11.7098 -0.004082 -0.007159 -0.003807 -P 11.72616 11.72616 14.64603 -0.005708 -0.005708 -0.013232 -P 14.59837 11.6989 5.885 -0.004262 -0.006135 0.001709 -P 11.6989 14.59837 5.885 -0.006135 -0.004262 0.001709 -P 14.55227 5.93179 11.66156 0.008254 -0.009947 -0.012655 -P 11.69015 5.89588 14.59879 -0.007371 -0.001965 8.1e-5 -P 5.93179 14.55227 11.66156 -0.009947 0.008254 -0.012655 -P 5.89588 11.69015 14.59879 -0.001965 -0.007371 8.1e-5 -P 14.60417 5.87948 5.8727 0.001157 -0.001245 -0.002167 -P 11.72053 11.72053 2.91747 -0.005201 -0.005201 0.004997 -P 11.69548 2.96031 11.6834 -0.000954 0.001238 -0.001197 -P 5.87948 14.60417 5.8727 -0.001245 0.001157 -0.002167 -P 5.85516 5.85516 14.63862 -6.0e-6 -6.0e-6 -0.002386 -P 2.96031 11.69548 11.6834 0.001238 -0.000954 -0.001197 -P 11.69935 5.87197 2.94027 -0.000118 -0.001421 -0.000953 -P 11.69211 2.95709 5.87561 -0.000285 -0.002066 -0.00349 -P 5.87197 11.69935 2.94027 -0.001421 -0.000118 -0.000953 -P 2.95709 11.69211 5.87561 -0.002066 -0.000285 -0.00349 -P 5.86406 2.93069 11.70322 -0.001904 -0.00046 -0.000494 -P 2.93069 5.86406 11.70322 -0.00046 -0.001904 -0.000494 -P 5.83158 5.83158 2.89311 0.00151 0.00151 0.003445 -P 5.84843 2.91776 5.84856 -0.002083 -0.000596 -0.004794 -P 2.91776 5.84843 5.84856 -0.000596 -0.002083 -0.004794 -P 14.60256 14.60256 8.79649 -0.002339 -0.002339 0.002687 -P 14.60238 8.80424 14.60442 0.001386 0.00942 -0.000972 -P 8.80424 14.60238 14.60442 0.00942 0.001386 -0.000972 -P 14.60463 8.78285 2.9588 0.000712 -0.002899 -0.002314 -P 14.56884 2.99235 8.76336 0.004302 -0.001971 -0.002556 -P 8.78285 14.60463 2.9588 -0.002899 0.000712 -0.002314 -P 8.78645 2.93235 14.62552 -0.002557 0.001767 -0.001466 -P 2.99235 14.56884 8.76336 -0.001971 0.004302 -0.002556 -P 2.93235 8.78645 14.62552 0.001767 -0.002557 -0.001466 -P 8.78192 2.93493 2.94204 -0.001149 -0.002337 -0.004728 -P 2.93493 8.78192 2.94204 -0.002337 -0.001149 -0.004728 -P 2.9197 2.9197 8.77336 -5.7e-5 -5.7e-5 -0.002113 -P 17.55726 11.70724 8.784 -0.000911 -0.001553 -0.000309 -P 17.5545 8.79006 11.69826 -0.003286 -0.000555 -0.001059 -P 11.70724 17.55726 8.784 -0.001553 -0.000911 -0.000309 -P 8.79006 17.5545 11.69826 -0.000555 -0.003286 -0.001059 -P 11.71145 8.78522 0.00423 -0.001577 0.000377 -0.002818 -P 8.78522 11.71145 0.00423 0.000377 -0.001577 -0.002818 -P 17.55051 8.78493 5.86691 0.00192 -0.003924 -0.005319 -P 17.54409 5.87082 8.7812 0.00073 -0.005417 -0.006009 -P 8.78493 17.55051 5.86691 -0.003924 0.00192 -0.005319 -P 5.87082 17.54409 8.7812 -0.005417 0.00073 -0.006009 -P 8.78122 5.85384 0.00443 -0.000373 -0.001401 -0.002545 -P 5.85384 8.78122 0.00443 -0.001401 -0.000373 -0.002545 -P 14.64545 14.64545 14.63277 -0.001592 -0.001592 -0.001503 -P 14.64225 14.64225 2.9319 -0.001568 -0.001568 -0.001 -P 14.6225 2.94532 14.61657 -0.000898 0.000195 -0.002388 -P 2.94532 14.6225 14.61657 0.000195 -0.000898 -0.002388 -P 14.62362 2.93547 2.93375 -0.000613 -0.001346 -0.002808 -P 2.93547 14.62362 2.93375 -0.001346 -0.000613 -0.002808 -P 2.92229 2.92229 14.61797 -0.000267 -0.000267 -0.002271 -P 2.91612 2.91612 2.92351 -0.00078 -0.00078 -0.004093 -P 0.00958 14.63114 11.69639 0.000125 0.00031 -0.000409 -P 0.01148 11.71066 14.61888 -0.001928 -0.001108 0.001465 -P 14.63114 0.00958 11.69639 0.00031 0.000125 -0.000409 -P 14.65001 11.71588 0.00335 -0.001013 -0.001945 -0.002371 -P 11.71066 0.01148 14.61888 -0.001108 -0.001928 0.001465 -P 11.71588 14.65001 0.00335 -0.001945 -0.001013 -0.002371 -P 0.00394 14.6259 5.86524 -0.00185 -0.00097 -0.001848 -P 14.6259 0.00394 5.86524 -0.00097 -0.00185 -0.001848 -P 17.53925 5.86664 14.61143 -0.000276 0.000228 -0.002928 -P 14.62521 5.86402 17.55887 -0.002311 0.001125 -0.003596 -P 0.00507 11.70321 2.94814 -0.001137 -0.001603 -0.003513 -P 5.86664 17.53925 14.61143 0.000228 -0.000276 -0.002928 -P 5.86402 14.62521 17.55887 0.001125 -0.002311 -0.003596 -P 11.70321 0.00507 2.94814 -0.001603 -0.001137 -0.003513 -P 17.53919 2.94849 11.68547 0.002089 -0.003249 -0.005337 -P 11.70124 2.94348 17.55559 -0.002768 -0.00266 0.000128 -P 17.54339 5.8572 2.93376 0.000679 -0.000305 -0.003979 -P 2.94849 17.53919 11.68547 -0.003249 0.002089 -0.005337 -P 17.54711 2.93111 5.85941 -0.00046 -0.002143 -0.003311 -P 2.94348 11.70124 17.55559 -0.00266 -0.002768 0.000128 -P 5.8572 17.54339 2.93376 -0.000305 0.000679 -0.003979 -P 2.93111 17.54711 5.85941 -0.002143 -0.00046 -0.003311 -P 5.85104 2.90832 17.54776 5.7e-5 0.000418 -0.001311 -P 2.90832 5.85104 17.54776 0.000418 5.7e-5 -0.001311 -P 17.54971 17.54971 8.77128 0.001405 0.001405 -0.000987 -P 17.54688 8.78742 17.55962 0.001742 0.001264 -0.000311 -P 8.78742 17.54688 17.55962 0.001264 0.001742 -0.000311 -P 0.00375 0.00375 14.62162 -0.000202 -0.000202 -0.001564 -P 0.01148 14.6338 17.5577 -0.000636 -0.000354 -0.000732 -P 14.6338 0.01148 17.5577 -0.000354 -0.000636 -0.000732 -P 17.56082 17.56082 2.92764 -0.000796 -0.000796 -0.002493 -P 17.55325 2.92994 17.55421 -0.000725 -0.000454 -0.002818 -P 2.92994 17.55325 17.55421 -0.000454 -0.000725 -0.002818 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.84417486 stress="-14.31536 1.64241 0.54796 1.64241 -14.31536 0.54796 0.54796 0.54796 -13.25557" pbc="T T T" -In 9.87477 7.64819 7.42506 0.015983 -0.025224 -0.026996 -In 7.64819 9.87477 7.42506 -0.025224 0.015983 -0.026996 -In 7.18767 7.18767 10.33971 -0.02881 -0.02881 0.017705 -In 13.05585 10.33082 7.41537 0.03183 -0.025503 -0.032429 -In 13.0054 7.47663 10.27683 0.028842 -0.0265 -0.005129 -In 10.33082 13.05585 7.41537 -0.025503 0.03183 -0.032429 -In 10.31223 7.4666 13.11188 0.0006 -0.017184 0.007059 -In 7.47663 13.0054 10.27683 -0.0265 0.028842 -0.005129 -In 7.4666 10.31223 13.11188 -0.017184 0.0006 0.007059 -In 10.26383 10.26383 4.39289 -0.004708 -0.004708 -0.005471 -In 10.24894 4.43951 10.20408 -0.004353 0.000864 -0.006633 -In 4.43951 10.24894 10.20408 0.000864 -0.004353 -0.006633 -In 7.28695 7.28695 4.36212 0.00025 0.00025 -0.004548 -In 7.33901 4.38353 7.2814 -0.003173 -0.006158 -0.001255 -In 4.38353 7.33901 7.2814 -0.006158 -0.003173 -0.001255 -In 13.07425 13.07425 10.1826 0.025807 0.025807 0.015714 -In 13.08752 10.22527 13.0994 0.014625 -0.001048 0.004783 -In 10.22527 13.08752 13.0994 -0.001048 0.014625 0.004783 -In 13.10778 7.35217 4.45165 0.004684 -0.006777 -0.004838 -In 13.05525 4.51771 7.35254 0.004485 -0.006125 -0.007581 -In 7.35217 13.10778 4.45165 -0.006777 0.004684 -0.004838 -In 4.51771 13.05525 7.35254 -0.006125 0.004485 -0.007581 -In 7.323 4.40505 13.16722 -0.004147 -0.002022 0.000642 -In 4.40505 7.323 13.16722 -0.002022 -0.004147 0.000642 -In 10.23268 4.42609 4.41608 0.002249 -0.006105 -0.004993 -In 4.42609 10.23268 4.41608 -0.006105 0.002249 -0.004993 -In 4.37785 4.37785 10.24906 -0.003606 -0.003606 -0.004366 -In 16.06737 10.25659 10.24751 -0.002716 -0.004177 -0.013531 -In 10.25659 16.06737 10.24751 -0.004177 -0.002716 -0.013531 -In 10.26007 10.26007 16.09504 -0.00169 -0.00169 -0.00232 -In 16.05994 7.34904 7.34059 0.00674 -0.009119 -0.017195 -In 13.17687 13.17687 4.40122 -0.003831 -0.003831 0.001436 -In 13.16191 4.4266 13.15049 -0.003403 0.006243 -0.007218 -In 7.34904 16.05994 7.34059 -0.009119 0.00674 -0.017195 -In 7.32062 7.32062 16.10377 0.000881 0.000881 -0.005281 -In 4.4266 13.16191 13.15049 0.006243 -0.003403 -0.007218 -In 10.23833 7.33146 1.46846 -0.00241 -0.0024 0.000233 -In 7.33146 10.23833 1.46846 -0.0024 -0.00241 0.000233 -In 10.24431 1.46342 7.32671 -0.001222 -0.002672 -0.007509 -In 7.32755 1.4581 10.24033 -0.002343 -0.001263 -0.010625 -In 1.46342 10.24431 7.32671 -0.002672 -0.001222 -0.007509 -In 1.4581 7.32755 10.24033 -0.001263 -0.002343 -0.010625 -In 4.3819 4.3819 4.38348 -0.001116 -0.001116 -0.00721 -In 16.08018 13.16555 7.32372 -0.006562 -0.005056 -0.004248 -In 13.16555 16.08018 7.32372 -0.005056 -0.006562 -0.004248 -In 16.06075 7.33343 13.14454 -0.010182 0.000406 -0.007761 -In 13.16458 7.32946 16.08225 -0.00468 0.005784 -0.011638 -In 7.33343 16.06075 13.14454 0.000406 -0.010182 -0.007761 -In 7.32946 13.16458 16.08225 0.005784 -0.00468 -0.011638 -In 16.0752 10.25023 4.41523 -0.002975 -0.003845 -0.001476 -In 16.04489 4.43451 10.24093 0.005727 -0.008171 -0.015465 -In 10.25023 16.0752 4.41523 -0.003845 -0.002975 -0.001476 -In 10.24645 4.41901 16.07776 -0.006734 -0.003695 0.001631 -In 4.43451 16.04489 10.24093 -0.008171 0.005727 -0.015465 -In 4.41901 10.24645 16.07776 -0.003695 -0.006734 0.001631 -In 13.17904 10.25092 1.46129 -0.00428 -0.000155 0.000984 -In 10.25092 13.17904 1.46129 -0.000155 -0.00428 0.000984 -In 13.16204 1.47924 10.23688 -0.000641 -0.000604 -0.008067 -In 10.24851 1.47443 13.14747 -0.00213 -0.000504 -0.001373 -In 1.47924 13.16204 10.23688 -0.000604 -0.000641 -0.008067 -In 1.47443 10.24851 13.14747 -0.000504 -0.00213 -0.001373 -In 7.31704 4.37187 1.45124 -0.003088 0.002025 0.001212 -In 7.32235 1.45022 4.39491 -0.000936 0.00101 -0.006785 -In 4.37187 7.31704 1.45124 0.002025 -0.003088 0.001212 -In 4.39913 1.44765 7.32242 -0.004337 0.001734 -0.013794 -In 1.45022 7.32235 4.39491 0.00101 -0.000936 -0.006785 -In 1.44765 4.39913 7.32242 0.001734 -0.004337 -0.013794 -In 16.09148 13.17002 13.15696 -0.001141 7.0e-5 -0.003416 -In 13.17002 16.09148 13.15696 7.0e-5 -0.001141 -0.003416 -In 13.18211 13.18211 16.10137 -0.002341 -0.002341 -0.005773 -In 16.07024 4.40556 4.41072 -0.001713 -0.002227 -0.005397 -In 4.40556 16.07024 4.41072 -0.002227 -0.001713 -0.005397 -In 4.38258 4.38258 16.09185 -7.5e-5 -7.5e-5 -0.005202 -In 13.15929 4.40694 1.47152 -0.004243 -0.001076 -0.001566 -In 13.15899 1.48327 4.41468 -0.002593 -0.002999 -0.001853 -In 4.40694 13.15929 1.47152 -0.001076 -0.004243 -0.001566 -In 1.48327 13.15899 4.41468 -0.002999 -0.002593 -0.001853 -In 4.39657 1.45311 13.15928 -0.004191 -0.003613 -0.008133 -In 1.45311 4.39657 13.15928 -0.003613 -0.004191 -0.008133 -In 16.0785 16.0785 10.23878 -0.002788 -0.002788 -0.006324 -In 16.08672 10.2516 16.0719 0.00141 0.003361 0.0013 -In 10.2516 16.08672 16.0719 0.003361 0.00141 0.0013 -In 16.07473 7.33133 1.47756 -0.001953 0.000443 -0.004013 -In 16.06432 1.49078 7.33499 -0.000978 -0.004682 -0.007082 -In 7.33133 16.07473 1.47756 0.000443 -0.001953 -0.004013 -In 1.49078 16.06432 7.33499 -0.004682 -0.000978 -0.007082 -In 7.32363 1.44648 16.08348 0.000296 -0.000738 -0.003205 -In 1.44648 7.32363 16.08348 -0.000738 0.000296 -0.003205 -In 10.24309 1.46794 1.46731 -0.001168 -0.000515 0.002636 -In 1.46794 10.24309 1.46731 -0.000515 -0.001168 0.002636 -In 1.45217 1.45217 10.24296 -0.001028 -0.001028 -0.012601 -In 16.10169 16.10169 4.40564 -0.003687 -0.003687 -0.001333 -In 16.08774 4.4003 16.08982 -0.004649 0.001744 -0.006679 -In 16.11292 13.17338 1.47434 -0.00267 -0.001957 -0.000482 -In 4.4003 16.08774 16.08982 0.001744 -0.004649 -0.006679 -In 13.17338 16.11292 1.47434 -0.001957 -0.00267 -0.000482 -In 16.09355 1.47326 13.16092 -0.001369 -0.000908 -0.007181 -In 13.16649 1.47679 16.09014 -0.002182 -0.000249 -0.00091 -In 1.47326 16.09355 13.16092 -0.000908 -0.001369 -0.007181 -In 1.47679 13.16649 16.09014 -0.000249 -0.002182 -0.00091 -In 4.39188 1.44903 1.46644 0.000392 -0.001631 -0.006444 -In 1.44903 4.39188 1.46644 -0.001631 0.000392 -0.006444 -In 1.45729 1.45729 4.40276 -0.002333 -0.002333 -0.00514 -In 16.10449 16.10449 16.09732 -0.002423 -0.002423 -0.003019 -In 16.09192 1.47098 1.46907 -0.003837 -0.001607 -0.002343 -In 1.47098 16.09192 1.46907 -0.001607 -0.003837 -0.002343 -In 1.46246 1.46246 16.09376 -0.001768 -0.001768 -0.008021 -P 11.49818 11.49818 9.02167 0.0402 0.0402 -0.026109 -P 11.47913 9.06358 11.54841 0.040453 -0.040913 0.016564 -P 9.06358 11.47913 11.54841 -0.040913 0.040453 0.016564 -P 11.63736 8.80671 5.92914 0.01502 0.015032 0.012268 -P 11.52565 6.05811 8.73787 0.021892 0.013486 0.024081 -P 8.80671 11.63736 5.92914 0.015032 0.01502 0.012268 -P 8.82302 5.89252 11.72192 0.018295 0.008991 0.006451 -P 6.05811 11.52565 8.73787 0.013486 0.021892 0.024081 -P 5.89252 8.82302 11.72192 0.008991 0.018295 0.006451 -P 8.77077 5.90513 5.8696 -0.0098 -0.008851 -0.001663 -P 5.90513 8.77077 5.8696 -0.008851 -0.0098 -0.001663 -P 5.83319 5.83319 8.7324 -0.001451 -0.001451 -0.002171 -P 14.58762 8.81402 8.78496 -0.023114 -0.003762 0.029545 -P 8.81402 14.58762 8.78496 -0.003762 -0.023114 0.029545 -P 8.78571 8.78571 14.6559 0.010647 0.010647 -0.032216 -P 8.78029 8.78029 2.94126 0.003781 0.003781 -0.005505 -P 8.77871 2.93541 8.77973 -0.001165 0.001452 0.008459 -P 2.93541 8.77871 8.77973 0.001452 -0.001165 0.008459 -P 14.61559 11.72282 11.70895 -0.017148 -0.011758 0.009071 -P 11.72282 14.61559 11.70895 -0.011758 -0.017148 0.009071 -P 11.72587 11.72587 14.64559 -0.006633 -0.006633 -0.020139 -P 14.59819 11.69845 5.88453 -0.005601 -0.004263 0.013374 -P 11.69845 14.59819 5.88453 -0.004263 -0.005601 0.013374 -P 14.553 5.93071 11.65967 0.002637 0.000739 0.011236 -P 11.68892 5.89565 14.59872 0.009287 0.000441 0.001504 -P 5.93071 14.553 11.65967 0.000739 0.002637 0.011236 -P 5.89565 11.68892 14.59872 0.000441 0.009287 0.001504 -P 14.6043 5.87895 5.87181 -0.000326 0.008197 0.013518 -P 11.72018 11.72018 2.91769 -0.004181 -0.004181 0.006288 -P 11.69514 2.96013 11.6829 0.004821 0.006526 0.007699 -P 5.87895 14.6043 5.87181 0.008197 -0.000326 0.013518 -P 5.85503 5.85503 14.63858 0.002618 0.002618 -0.004566 -P 2.96013 11.69514 11.6829 0.006526 0.004821 0.007699 -P 11.69925 5.87189 2.94003 0.001768 -0.001642 0.002651 -P 11.69207 2.95669 5.8752 0.000271 0.003761 0.0007 -P 5.87189 11.69925 2.94003 -0.001642 0.001768 0.002651 -P 2.95669 11.69207 5.8752 0.003761 0.000271 0.0007 -P 5.86392 2.93051 11.70301 -0.001322 0.002681 0.002999 -P 2.93051 5.86392 11.70301 0.002681 -0.001322 0.002999 -P 5.83158 5.83158 2.89321 0.003149 0.003149 0.005464 -P 5.84839 2.91791 5.84776 -0.003762 -0.004458 0.005786 -P 2.91791 5.84839 5.84776 -0.004458 -0.003762 0.005786 -P 14.6023 14.6023 8.79633 0.000108 0.000108 0.008974 -P 14.60242 8.80551 14.6041 0.002174 -0.005614 0.004495 -P 8.80551 14.60242 14.6041 -0.005614 0.002174 0.004495 -P 14.60433 8.78245 2.95842 0.007717 0.001731 0.002774 -P 14.56889 2.99167 8.76245 0.008109 0.009852 0.013009 -P 8.78245 14.60433 2.95842 0.001731 0.007717 0.002774 -P 8.78608 2.93231 14.62523 0.00209 0.004721 0.002615 -P 2.99167 14.56889 8.76245 0.009852 0.008109 0.013009 -P 2.93231 8.78608 14.62523 0.004721 0.00209 0.002615 -P 8.78191 2.935 2.94175 -0.002334 -0.006631 -0.004423 -P 2.935 8.78191 2.94175 -0.006631 -0.002334 -0.004423 -P 2.9197 2.9197 8.77257 -1.0e-5 -1.0e-5 0.011676 -P 17.55714 11.70714 8.78359 0.000393 -0.001363 0.007674 -P 17.55445 8.79015 11.69767 -0.006116 -0.003117 0.009698 -P 11.70714 17.55714 8.78359 -0.001363 0.000393 0.007674 -P 8.79015 17.55445 11.69767 -0.003117 -0.006116 0.009698 -P 11.71106 8.78521 0.00415 0.004502 0.00108 -0.004578 -P 8.78521 11.71106 0.00415 0.00108 0.004502 -0.004578 -P 17.55091 8.78455 5.8661 -0.004008 -0.000745 0.005084 -P 17.54455 5.87038 8.77984 -0.00799 -0.002733 0.014944 -P 8.78455 17.55091 5.8661 -0.000745 -0.004008 0.005084 -P 5.87038 17.54455 8.77984 -0.002733 -0.00799 0.014944 -P 8.78084 5.85378 0.00447 0.006852 -0.001738 -0.006406 -P 5.85378 8.78084 0.00447 -0.001738 0.006852 -0.006406 -P 14.64537 14.64537 14.6325 -0.001907 -0.001907 0.002072 -P 14.64201 14.64201 2.93175 0.001519 0.001519 0.000981 -P 14.62209 2.94519 14.61593 0.00635 0.002956 0.007919 -P 2.94519 14.62209 14.61593 0.002956 0.00635 0.007919 -P 14.62326 2.93527 2.93336 0.006075 0.001139 0.001725 -P 2.93527 14.62326 2.93336 0.001139 0.006075 0.001725 -P 2.9222 2.9222 14.61733 0.001171 0.001171 0.008046 -P 2.91589 2.91589 2.92276 0.00307 0.00307 0.006385 -P 0.00945 14.63097 11.69595 0.002741 0.003936 0.007893 -P 0.01142 11.71074 14.61864 -0.003025 -0.003992 0.008037 -P 14.63097 0.00945 11.69595 0.003936 0.002741 0.007893 -P 14.64978 11.71594 0.00322 0.002623 -0.005507 -0.002703 -P 11.71074 0.01142 14.61864 -0.003992 -0.003025 0.008037 -P 11.71594 14.64978 0.00322 -0.005507 0.002623 -0.002703 -P 0.00359 14.62558 5.86493 0.003048 0.004435 0.002267 -P 14.62558 0.00359 5.86493 0.004435 0.003048 0.002267 -P 17.53912 5.86674 14.61072 0.002101 -0.001572 0.008166 -P 14.62461 5.86421 17.55843 0.007224 -0.001441 0.001175 -P 0.00491 11.70298 2.94793 0.000639 0.001039 -0.003412 -P 5.86674 17.53912 14.61072 -0.001572 0.002101 0.008166 -P 5.86421 14.62461 17.55843 -0.001441 0.007224 0.001175 -P 11.70298 0.00491 2.94793 0.001039 0.000639 -0.003412 -P 17.53919 2.948 11.68433 0.004636 0.003107 0.011672 -P 11.7007 2.94334 17.55547 0.005052 -0.002861 0.002612 -P 17.54326 5.85709 2.93324 0.004215 0.00167 0.001973 -P 2.948 17.53919 11.68433 0.003107 0.004636 0.011672 -P 17.54685 2.93076 5.85865 0.004131 0.002578 0.008502 -P 2.94334 11.7007 17.55547 -0.002861 0.005052 0.002612 -P 5.85709 17.54326 2.93324 0.00167 0.004215 0.001973 -P 2.93076 17.54685 5.85865 0.002578 0.004131 0.008502 -P 5.85101 2.90834 17.54732 0.00078 0.000432 0.006126 -P 2.90834 5.85101 17.54732 0.000432 0.00078 0.006126 -P 17.54945 17.54945 8.77071 0.00827 0.00827 0.009523 -P 17.54686 8.78777 17.55942 0.004189 -0.004451 0.003293 -P 8.78777 17.54686 17.55942 -0.004451 0.004189 0.003293 -P 0.00347 0.00347 14.62104 0.005225 0.005225 0.008297 -P 0.01127 14.63359 17.55743 0.002907 0.003373 0.004027 -P 14.63359 0.01127 17.55743 0.003373 0.002907 0.004027 -P 17.56051 17.56051 2.92717 0.00449 0.00449 0.004177 -P 17.55292 2.92976 17.55358 0.005224 0.002714 0.00665 -P 2.92976 17.55292 17.55358 0.002714 0.005224 0.00665 -214 -Lattice="17.561274918 0.0 0.0 0.0 17.561274918 0.0 0.0 0.0 17.561274918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1030.84672186 stress="-14.25113 1.69291 0.56685 1.69291 -14.25113 0.56685 0.56685 0.56685 -13.20101" pbc="T T T" -In 9.87655 7.64607 7.42301 0.009577 -0.016698 -0.019694 -In 7.64607 9.87655 7.42301 -0.016698 0.009577 -0.019694 -In 7.18533 7.18533 10.34146 -0.02117 -0.02117 0.020171 -In 13.05745 10.32957 7.41451 0.028475 -0.022846 -0.026219 -In 13.00664 7.47569 10.27821 0.0327 -0.03369 -0.010941 -In 10.32957 13.05745 7.41451 -0.022846 0.028475 -0.026219 -In 10.31314 7.4658 13.11204 -0.002135 -0.017284 0.008921 -In 7.47569 13.00664 10.27821 -0.03369 0.0327 -0.010941 -In 7.4658 10.31314 13.11204 -0.017284 -0.002135 0.008921 -In 10.26344 10.26344 4.39289 -0.003034 -0.003034 -0.001364 -In 10.24883 4.43974 10.20382 -0.000832 0.001048 -0.004659 -In 4.43974 10.24883 10.20382 0.001048 -0.000832 -0.004659 -In 7.28721 7.28721 4.36197 0.000549 0.000549 -0.00467 -In 7.33869 4.38315 7.2815 -0.002691 -0.008084 3.8e-5 -In 4.38315 7.33869 7.2815 -0.008084 -0.002691 3.8e-5 -In 13.0756 13.0756 10.18381 0.022836 0.022836 0.014543 -In 13.0881 10.22449 13.09966 0.014313 0.000305 0.007775 -In 10.22449 13.0881 13.09966 0.000305 0.014313 0.007775 -In 13.10799 7.35203 4.45152 0.004353 -0.004472 -0.003325 -In 13.05533 4.51751 7.35254 0.004669 -0.004387 -0.004075 -In 7.35203 13.10799 4.45152 -0.004472 0.004353 -0.003325 -In 4.51751 13.05533 7.35254 -0.004387 0.004669 -0.004075 -In 7.32302 4.40514 13.16701 -0.001764 -0.001797 0.000865 -In 4.40514 7.32302 13.16701 -0.001797 -0.001764 0.000865 -In 10.2326 4.42567 4.41577 0.000914 -0.00534 -0.005166 -In 4.42567 10.2326 4.41577 -0.00534 0.000914 -0.005166 -In 4.37781 4.37781 10.24872 -0.003872 -0.003872 -0.000584 -In 16.06709 10.25632 10.24693 -0.003149 -0.002776 -0.006556 -In 10.25632 16.06709 10.24693 -0.002776 -0.003149 -0.006556 -In 10.25999 10.25999 16.09481 -0.001201 -0.001201 -0.004567 -In 16.06023 7.3489 7.34022 0.002367 -0.005139 -0.007605 -In 13.17667 13.17667 4.40145 -0.004402 -0.004402 0.001703 -In 13.16193 4.4271 13.15029 -0.001544 0.001977 -0.003826 -In 7.3489 16.06023 7.34022 -0.005139 0.002367 -0.007605 -In 7.32084 7.32084 16.10343 0.005049 0.005049 -0.01013 -In 4.4271 13.16193 13.15029 0.001977 -0.001544 -0.003826 -In 10.23829 7.33133 1.46843 0.000494 -0.002578 -0.002098 -In 7.33133 10.23829 1.46843 -0.002578 0.000494 -0.002098 -In 10.24422 1.46327 7.32635 -0.00103 -0.001112 -0.004482 -In 7.32739 1.45797 10.23988 -0.001742 -0.002126 -0.003883 -In 1.46327 10.24422 7.32635 -0.001112 -0.00103 -0.004482 -In 1.45797 7.32739 10.23988 -0.002126 -0.001742 -0.003883 -In 4.38189 4.38189 4.38331 -0.00111 -0.00111 -0.005736 -In 16.07985 13.16531 7.3236 -0.004115 -0.003805 -0.001448 -In 13.16531 16.07985 7.3236 -0.003805 -0.004115 -0.001448 -In 16.06006 7.33329 13.14437 -0.004584 -0.000109 -0.00358 -In 13.16451 7.32972 16.0816 -0.002382 0.003375 -0.006239 -In 7.33329 16.06006 13.14437 -0.000109 -0.004584 -0.00358 -In 7.32972 13.16451 16.0816 0.003375 -0.002382 -0.006239 -In 16.07507 10.25021 4.41531 -0.002046 -0.002101 -0.00145 -In 16.04512 4.43427 10.24085 0.0069 -0.008087 -0.009812 -In 10.25021 16.07507 4.41531 -0.002101 -0.002046 -0.00145 -In 10.24649 4.41882 16.07783 -0.004025 -0.004444 0.000714 -In 4.43427 16.04512 10.24085 -0.008087 0.0069 -0.009812 -In 4.41882 10.24649 16.07783 -0.004444 -0.004025 0.000714 -In 13.17887 10.25087 1.46144 -0.002928 -1.5e-5 0.000898 -In 10.25087 13.17887 1.46144 -1.5e-5 -0.002928 0.000898 -In 13.16209 1.47926 10.23654 0.000162 0.001151 -0.002973 -In 10.24844 1.47442 13.14751 -0.001458 -0.000444 -0.000858 -In 1.47926 13.16209 10.23654 0.001151 0.000162 -0.002973 -In 1.47442 10.24844 13.14751 -0.000444 -0.001458 -0.000858 -In 7.31699 4.37205 1.45141 -0.002995 0.002294 -0.001339 -In 7.32242 1.45029 4.39469 -0.002191 0.000221 -0.005538 -In 4.37205 7.31699 1.45141 0.002294 -0.002995 -0.001339 -In 4.39896 1.44779 7.32204 -0.003585 -0.000164 -0.007064 -In 1.45029 7.32242 4.39469 0.000221 -0.002191 -0.005538 -In 1.44779 4.39896 7.32204 -0.000164 -0.003585 -0.007064 -In 16.09144 13.16992 13.15681 -0.00293 -0.002858 -0.003417 -In 13.16992 16.09144 13.15681 -0.002858 -0.00293 -0.003417 -In 13.18186 13.18186 16.1011 -0.005217 -0.005217 -0.007819 -In 16.07022 4.40553 4.41057 -0.001158 -7.2e-5 -0.002656 -In 4.40553 16.07022 4.41057 -7.2e-5 -0.001158 -0.002656 -In 4.38263 4.38263 16.09172 0.001006 0.001006 -0.003917 -In 13.15918 4.40684 1.47141 -0.001742 -0.000258 -0.001686 -In 13.15886 1.48306 4.41458 -0.001424 -0.001517 -0.002543 -In 4.40684 13.15918 1.47141 -0.000258 -0.001742 -0.001686 -In 1.48306 13.15886 4.41458 -0.001517 -0.001424 -0.002543 -In 4.39635 1.45294 13.159 -0.001876 -0.001059 -0.003519 -In 1.45294 4.39635 13.159 -0.001059 -0.001876 -0.003519 -In 16.07843 16.07843 10.23847 -0.000188 -0.000188 -0.002498 -In 16.0868 10.25139 16.07206 0.00274 0.001691 0.00216 -In 10.25139 16.0868 16.07206 0.001691 0.00274 0.00216 -In 16.07472 7.33138 1.47737 -0.000402 -0.000512 -0.003119 -In 16.06429 1.49054 7.33486 0.000444 -0.001876 -0.003492 -In 7.33138 16.07472 1.47737 -0.000512 -0.000402 -0.003119 -In 1.49054 16.06429 7.33486 -0.001876 0.000444 -0.003492 -In 7.32366 1.4465 16.08341 0.000188 0.000953 -0.002804 -In 1.4465 7.32366 16.08341 0.000953 0.000188 -0.002804 -In 10.24303 1.46792 1.46748 -0.000844 -0.001209 -0.000272 -In 1.46792 10.24303 1.46748 -0.001209 -0.000844 -0.000272 -In 1.45222 1.45222 10.24272 0.000101 0.000101 -0.007362 -In 16.10151 16.10151 4.40563 -0.001266 -0.001266 -0.002063 -In 16.08762 4.40041 16.08962 -0.001451 0.000635 -0.003541 -In 16.11277 13.17328 1.47436 -0.002327 -0.001682 -0.003121 -In 4.40041 16.08762 16.08962 0.000635 -0.001451 -0.003541 -In 13.17328 16.11277 1.47436 -0.001682 -0.002327 -0.003121 -In 16.09361 1.47334 13.16069 -0.000446 -0.000618 -0.00296 -In 13.16645 1.47681 16.09018 -0.000926 -0.001075 -0.001708 -In 1.47334 16.09361 13.16069 -0.000618 -0.000446 -0.00296 -In 1.47681 13.16645 16.09018 -0.001075 -0.000926 -0.001708 -In 4.39194 1.44904 1.46626 -0.000172 -0.000532 -0.004322 -In 1.44904 4.39194 1.46626 -0.000532 -0.000172 -0.004322 -In 1.45726 1.45726 4.40265 -0.001214 -0.001214 -0.003589 -In 16.10443 16.10443 16.09727 -0.002003 -0.002003 -0.002977 -In 16.09181 1.47096 1.46905 -0.000835 -0.000745 -0.00233 -In 1.47096 16.09181 1.46905 -0.000745 -0.000835 -0.00233 -In 1.46245 1.46245 16.0935 -0.000488 -0.000488 -0.003782 -P 11.50224 11.50224 9.01783 0.031675 0.031675 -0.018699 -P 11.48342 9.05914 11.54991 0.026587 -0.024709 0.014091 -P 9.05914 11.48342 11.54991 -0.024709 0.026587 0.014091 -P 11.63825 8.80745 5.92943 0.012373 0.007473 0.002215 -P 11.52697 6.05849 8.73884 0.01919 0.006697 0.01812 -P 8.80745 11.63825 5.92943 0.007473 0.012373 0.002215 -P 8.82375 5.8929 11.72226 0.011943 0.003597 0.00486 -P 6.05849 11.52697 8.73884 0.006697 0.01919 0.01812 -P 5.8929 8.82375 11.72226 0.003597 0.011943 0.00486 -P 8.76998 5.90427 5.86918 -0.005421 -0.009945 -0.004312 -P 5.90427 8.76998 5.86918 -0.009945 -0.005421 -0.004312 -P 5.83303 5.83303 8.73225 -0.004498 -0.004498 -0.004278 -P 14.58665 8.81359 8.78602 -0.009785 -0.009803 0.019393 -P 8.81359 14.58665 8.78602 -0.009803 -0.009785 0.019393 -P 8.7864 8.7864 14.65388 0.005194 0.005194 -0.020309 -P 8.78044 8.78044 2.94098 0.002086 0.002086 -0.004076 -P 8.77868 2.9355 8.78006 3.1e-5 2.4e-5 0.004001 -P 2.9355 8.77868 8.78006 2.4e-5 3.1e-5 0.004001 -P 14.61459 11.72216 11.70921 -0.004139 -0.008725 0.009063 -P 11.72216 14.61459 11.70921 -0.008725 -0.004139 0.009063 -P 11.72538 11.72538 14.64424 -0.003586 -0.003586 -0.012456 -P 14.59779 11.69805 5.88517 0.001332 -0.000747 0.004145 -P 11.69805 14.59779 5.88517 -0.000747 0.001332 0.004145 -P 14.5534 5.9304 11.65971 0.006787 -0.004659 0.011212 -P 11.68907 5.8956 14.59879 0.008827 -0.003656 0.005058 -P 5.9304 14.5534 11.65971 -0.004659 0.006787 0.011212 -P 5.8956 11.68907 14.59879 -0.003656 0.008827 0.005058 -P 14.60433 5.87926 5.87233 -1.3e-5 0.003306 0.00774 -P 11.71981 11.71981 2.91814 -0.002153 -0.002153 0.003856 -P 11.69532 2.96045 11.68319 0.002953 0.003832 0.004194 -P 5.87926 14.60433 5.87233 0.003306 -1.3e-5 0.00774 -P 5.85515 5.85515 14.63829 0.002328 0.002328 -0.002545 -P 2.96045 11.69532 11.68319 0.003832 0.002953 0.004194 -P 11.69933 5.87177 2.94011 0.000648 -0.00099 0.002531 -P 11.69207 2.95678 5.87511 0.000721 0.001964 0.001159 -P 5.87177 11.69933 2.94011 -0.00099 0.000648 0.002531 -P 2.95678 11.69207 5.87511 0.001964 0.000721 0.001159 -P 5.86379 2.93061 11.70312 8.1e-5 0.001445 0.000234 -P 2.93061 5.86379 11.70312 0.001445 8.1e-5 0.000234 -P 5.83177 5.83177 2.89357 0.002789 0.002789 0.003792 -P 5.84815 2.91769 5.84785 -0.00171 -0.002637 0.003272 -P 2.91769 5.84815 5.84785 -0.002637 -0.00171 0.003272 -P 14.60222 14.60222 8.79681 0.004673 0.004673 0.002548 -P 14.60257 8.8056 14.60425 0.005446 -0.006382 0.006313 -P 8.8056 14.60257 14.60425 -0.006382 0.005446 0.006313 -P 14.60469 8.78243 2.95845 0.005007 0.001662 0.001537 -P 14.5694 2.99203 8.76293 0.005166 0.004535 0.006953 -P 8.78243 14.60469 2.95845 0.001662 0.005007 0.001537 -P 8.78608 2.93258 14.62529 0.00131 0.002649 0.001864 -P 2.99203 14.5694 8.76293 0.004535 0.005166 0.006953 -P 2.93258 8.78608 14.62529 0.002649 0.00131 0.001864 -P 8.78177 2.93463 2.94138 -0.001426 -0.003535 -0.002434 -P 2.93463 8.78177 2.94138 -0.003535 -0.001426 -0.002434 -P 2.91969 2.91969 8.773 1.0e-5 1.0e-5 0.005673 -P 17.55712 11.70702 8.78391 -4.3e-5 -0.000939 0.002989 -P 17.55406 8.78999 11.69806 -0.003989 -0.00256 0.005004 -P 11.70702 17.55712 8.78391 -0.000939 -4.3e-5 0.002989 -P 8.78999 17.55406 11.69806 -0.00256 -0.003989 0.005004 -P 11.7112 8.78527 0.00385 0.002487 -6.5e-5 -0.002494 -P 8.78527 11.7112 0.00385 -6.5e-5 0.002487 -0.002494 -P 17.5508 8.78438 5.86613 -0.002434 0.000586 0.00309 -P 17.54422 5.87008 8.78028 -0.003808 -0.002127 0.007859 -P 8.78438 17.5508 5.86613 0.000586 -0.002434 0.00309 -P 5.87008 17.54422 8.78028 -0.002127 -0.003808 0.007859 -P 8.78113 5.85365 0.0041 0.003616 0.000521 -0.003618 -P 5.85365 8.78113 0.0041 0.000521 0.003616 -0.003618 -P 14.64523 14.64523 14.63254 -0.001153 -0.001153 0.001297 -P 14.64202 14.64202 2.93175 -0.000901 -0.000901 0.00303 -P 14.62234 2.94533 14.61619 0.002731 0.002252 0.003818 -P 2.94533 14.62234 14.61619 0.002252 0.002731 0.003818 -P 14.6235 2.93527 2.93334 0.002669 0.000696 0.002566 -P 2.93527 14.6235 2.93334 0.000696 0.002669 0.002566 -P 2.92224 2.92224 14.6176 0.001233 0.001233 0.00425 -P 2.91599 2.91599 2.9229 0.002218 0.002218 0.004207 -P 0.00958 14.63116 11.69628 0.001112 0.001578 0.003317 -P 0.01122 11.71052 14.61904 -0.001501 -0.002229 0.004886 -P 14.63116 0.00958 11.69628 0.001578 0.001112 0.003317 -P 14.64985 11.71563 0.00302 -0.00035 -0.003237 -0.000677 -P 11.71052 0.01122 14.61904 -0.002229 -0.001501 0.004886 -P 11.71563 14.64985 0.00302 -0.003237 -0.00035 -0.000677 -P 0.00366 14.62574 5.86496 3.4e-5 0.001017 0.002514 -P 14.62574 0.00366 5.86496 0.001017 3.4e-5 0.002514 -P 17.5392 5.86668 14.61097 0.000951 4.2e-5 0.003689 -P 14.62484 5.86418 17.55835 0.002543 0.000362 0.000398 -P 0.0049 11.70297 2.94765 -0.000909 0.000526 0.000136 -P 5.86668 17.5392 14.61097 4.2e-5 0.000951 0.003689 -P 5.86418 14.62484 17.55835 0.000362 0.002543 0.000398 -P 11.70297 0.0049 2.94765 0.000526 -0.000909 0.000136 -P 17.53946 2.94802 11.68465 0.002849 0.001177 0.006908 -P 11.70082 2.94312 17.55559 0.003185 -0.001928 0.002775 -P 17.54346 5.85715 2.93318 0.002072 0.001326 0.002013 -P 2.94802 17.53946 11.68465 0.001177 0.002849 0.006908 -P 17.54702 2.93079 5.8589 0.00154 0.001074 0.004988 -P 2.94312 11.70082 17.55559 -0.001928 0.003185 0.002775 -P 5.85715 17.54346 2.93318 0.001326 0.002072 0.002013 -P 2.93079 17.54702 5.8589 0.001074 0.00154 0.004988 -P 5.85104 2.90837 17.54754 0.001357 0.001959 0.003957 -P 2.90837 5.85104 17.54754 0.001959 0.001357 0.003957 -P 17.54986 17.54986 8.77109 0.004191 0.004191 0.005459 -P 17.5471 8.78762 17.55956 0.003331 -0.003086 0.002668 -P 8.78762 17.5471 17.55956 -0.003086 0.003331 0.002668 -P 0.00369 0.00369 14.62135 0.002537 0.002537 0.004386 -P 0.01137 14.63373 17.55757 0.000866 0.001532 0.003269 -P 14.63373 0.01137 17.55757 0.001532 0.000866 0.003269 -P 17.56068 17.56068 2.92726 0.001807 0.001807 0.003714 -P 17.55312 2.92986 17.55377 0.002672 0.001704 0.004079 -P 2.92986 17.55312 17.55377 0.001704 0.002672 0.004079 From 3b091c0bd44c1aa9bede54004e8ec361dee65fa5 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 21 May 2024 19:35:04 -0400 Subject: [PATCH 136/332] type label support for dump xyz --- doc/src/dump.rst | 5 +++-- doc/src/dump_modify.rst | 14 +++++++++++--- src/dump_xyz.cpp | 27 +++++++++++++++++++++++++++ src/label_map.h | 1 + 4 files changed, 42 insertions(+), 5 deletions(-) diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 2e61ad9921..9f2be8c129 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -470,8 +470,9 @@ followed by one line per atom with the atom type and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom. You can use the :doc:`dump_modify element ` option to change the output from using the (numerical) atom type to an element name (or some other -label). This will help many visualization programs to guess bonds and -colors. +label). This option will help many visualization programs to guess bonds +and colors. You can use the :doc:`dump_modify types labels ` +option to replace numeric atom types with :doc:`type labels `. .. versionadded:: 22Dec2022 diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index a9b71a98e2..79fdf2cc3e 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -17,7 +17,7 @@ Syntax * one or more keyword/value pairs may be appended * these keywords apply to various dump styles -* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *units* or *unwrap* +* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *types* or *units* or *unwrap* .. parsed-literal:: @@ -81,6 +81,7 @@ Syntax these 3 args can be replaced by the word "none" to turn off thresholding *time* arg = *yes* or *no* *triclinic/general* arg = *yes* or *no* + *types* value = *numeric* or *labels* *units* arg = *yes* or *no* *unwrap* arg = *yes* or *no* @@ -849,6 +850,13 @@ The default setting is *no*\ . ---------- +The *types* keyword applies only to the dump xyz style. If this keyword is +used with a value of *numeric*, then numeric atom types are printed in the +xyz file (default). If the value *labels* is specified, then +:doc:`type labels ` are printed for atom types. + +---------- + The *triclinic/general* keyword only applies to the dump *atom* and *custom* styles. It can only be used with a value of *yes* if the simulation box was created as a general triclinic box. See the @@ -960,11 +968,11 @@ The option defaults are * sort = id for dump styles *dcd*, *xtc*, and *xyz* * thresh = none * time = no -* triclinic/general no +* triclinic/general = no +* types = numeric * units = no * unwrap = no * compression_level = 9 (gz variants) * compression_level = 0 (zstd variants) * checksum = yes (zstd variants) - diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index f7ab77b2bf..c424a98feb 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "error.h" +#include "label_map.h" #include "memory.h" #include "update.h" @@ -122,6 +123,32 @@ int DumpXYZ::modify_param(int narg, char **arg) return ntypes+1; } + if (strcmp(arg[0],"types") == 0) { + if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); + if (strcmp(arg[1],"numeric") == 0) { + return 2; + } else if (strcmp(arg[1],"labels") == 0) { + if (!atom->labelmapflag) + error->all(FLERR, "Label map must be defined when using 'types labels'"); + } else error->all(FLERR, "Illegal option for dump_modify 'types' keyword"); + + + if (typenames) { + for (int i = 1; i <= ntypes; i++) + delete [] typenames[i]; + + delete [] typenames; + typenames = nullptr; + } + + typenames = new char*[ntypes+1]; + for (int itype = 1; itype <= ntypes; itype++) { + typenames[itype] = utils::strdup(atom->lmap->typelabel[itype-1]); + } + + return 2; + } + return 0; } diff --git a/src/label_map.h b/src/label_map.h index a96fcc255c..0dfc42c9b5 100644 --- a/src/label_map.h +++ b/src/label_map.h @@ -22,6 +22,7 @@ namespace LAMMPS_NS { class LabelMap : protected Pointers { friend class AtomVec; + friend class DumpXYZ; friend class ReadData; public: From d42b8ebb6c689f33e9b2133d9f4ce6f4ad04b896 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 21 May 2024 19:40:28 -0400 Subject: [PATCH 137/332] make use of new dump_modify in examples --- examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt | 1 + examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized | 1 + examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized | 1 + .../tiny_nylon/in.tiny_nylon.stabilized_variable_probability | 1 + examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized | 1 + .../reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized | 1 + 6 files changed, 6 insertions(+) diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt index 635b2c9750..fb0324cabe 100644 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt @@ -38,6 +38,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 100 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized index 7e0350cdb0..4c23143474 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized +++ b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized @@ -35,6 +35,7 @@ molecule mol6 rxn2_stp2_post.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix rxns all bond/react stabilization yes statted_grp .03 & react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index 853bc45f1e..60d33aa351 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -39,6 +39,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index f3c32f3cbd..770f4fc3b1 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -43,6 +43,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index e5cbaaaf86..4ade3f8b99 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -40,6 +40,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization no & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized index 230998fcd3..34346d9ef7 100644 --- a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized +++ b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized @@ -41,6 +41,7 @@ molecule mol6 chain_chain_reacted.molecule_template thermo 100 # dump 1 all xyz 5 test_vis.xyz +# dump_modify 1 types labels fix rxn1 all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 & From ac561095b12ac7636bcc569600fedefbaf9710e2 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 21:51:26 -0400 Subject: [PATCH 138/332] Change int* to tagint* --- examples/PACKAGES/pod/Ta/Ta_compute.pod | 21 +++++++--- examples/PACKAGES/pod/Ta/dump_dd | 25 ++++++++++++ examples/PACKAGES/pod/Ta/dump_ld | 25 ++++++++++++ examples/PACKAGES/pod/Ta/pod.gdd.dat | 50 ++++++++++++++++++++++++ examples/PACKAGES/pod/Ta/pod.ldd.dat | 52 ++++++++++++++++++++++++- examples/PACKAGES/pod/Ta/sample_ld.txt | 2 + src/ML-POD/compute_pod_atom.cpp | 3 +- src/ML-POD/compute_pod_atom.h | 2 +- src/ML-POD/compute_pod_global.cpp | 2 +- src/ML-POD/compute_pod_global.h | 2 +- src/ML-POD/compute_pod_local.cpp | 2 +- src/ML-POD/compute_pod_local.h | 2 +- src/ML-POD/compute_podd_atom.cpp | 2 +- src/ML-POD/compute_podd_atom.h | 2 +- 14 files changed, 177 insertions(+), 15 deletions(-) create mode 100644 examples/PACKAGES/pod/Ta/dump_dd create mode 100644 examples/PACKAGES/pod/Ta/dump_ld create mode 100644 examples/PACKAGES/pod/Ta/sample_ld.txt diff --git a/examples/PACKAGES/pod/Ta/Ta_compute.pod b/examples/PACKAGES/pod/Ta/Ta_compute.pod index 4886c846a5..d0b574991b 100644 --- a/examples/PACKAGES/pod/Ta/Ta_compute.pod +++ b/examples/PACKAGES/pod/Ta/Ta_compute.pod @@ -3,7 +3,7 @@ # initialize simulation variable nsteps index 0 -variable nrep equal 1 +variable nrep equal 2 variable a equal 2.0 units metal @@ -30,12 +30,23 @@ variable rcutfac equal 6.0 pair_style zero ${rcutfac} pair_coeff * * -# calculate global POD descriptors and their derivatives -compute gdd all pod/gdd Ta_param.pod "" "" C C +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta +compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta + +# set up compute snap generating global array + +compute gdd all pod/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector -# calculate per-atom POD descriptors and their derivatives -compute ldd all pod/ldd Ta_param.pod "" "" C C +compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector +dump mydump_ld all custom 1000 dump_ld id c_ld[*] +dump mydump_dd all custom 1000 dump_dd id c_dd[*] +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt + +run ${nsteps} diff --git a/examples/PACKAGES/pod/Ta/dump_dd b/examples/PACKAGES/pod/Ta/dump_dd new file mode 100644 index 0000000000..a0b3e47342 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/dump_dd @@ -0,0 +1,25 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +16 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] c_dd[66] c_dd[67] c_dd[68] c_dd[69] c_dd[70] c_dd[71] c_dd[72] c_dd[73] c_dd[74] c_dd[75] c_dd[76] c_dd[77] c_dd[78] c_dd[79] c_dd[80] c_dd[81] c_dd[82] c_dd[83] c_dd[84] c_dd[85] c_dd[86] c_dd[87] c_dd[88] c_dd[89] c_dd[90] c_dd[91] c_dd[92] c_dd[93] c_dd[94] c_dd[95] c_dd[96] c_dd[97] c_dd[98] c_dd[99] c_dd[100] c_dd[101] c_dd[102] c_dd[103] c_dd[104] c_dd[105] c_dd[106] c_dd[107] c_dd[108] c_dd[109] c_dd[110] c_dd[111] c_dd[112] c_dd[113] c_dd[114] c_dd[115] c_dd[116] c_dd[117] c_dd[118] c_dd[119] c_dd[120] c_dd[121] c_dd[122] c_dd[123] c_dd[124] c_dd[125] c_dd[126] c_dd[127] c_dd[128] c_dd[129] c_dd[130] c_dd[131] c_dd[132] c_dd[133] c_dd[134] c_dd[135] c_dd[136] c_dd[137] c_dd[138] c_dd[139] c_dd[140] c_dd[141] c_dd[142] c_dd[143] c_dd[144] c_dd[145] c_dd[146] c_dd[147] c_dd[148] c_dd[149] c_dd[150] c_dd[151] c_dd[152] c_dd[153] c_dd[154] c_dd[155] c_dd[156] c_dd[157] c_dd[158] c_dd[159] c_dd[160] c_dd[161] c_dd[162] c_dd[163] c_dd[164] c_dd[165] c_dd[166] c_dd[167] c_dd[168] c_dd[169] c_dd[170] c_dd[171] c_dd[172] c_dd[173] c_dd[174] c_dd[175] c_dd[176] c_dd[177] c_dd[178] c_dd[179] c_dd[180] c_dd[181] c_dd[182] c_dd[183] c_dd[184] c_dd[185] c_dd[186] c_dd[187] c_dd[188] c_dd[189] c_dd[190] c_dd[191] c_dd[192] c_dd[193] c_dd[194] c_dd[195] c_dd[196] c_dd[197] c_dd[198] c_dd[199] c_dd[200] c_dd[201] c_dd[202] c_dd[203] c_dd[204] c_dd[205] c_dd[206] c_dd[207] c_dd[208] c_dd[209] c_dd[210] c_dd[211] c_dd[212] c_dd[213] c_dd[214] c_dd[215] c_dd[216] c_dd[217] c_dd[218] c_dd[219] c_dd[220] c_dd[221] c_dd[222] c_dd[223] c_dd[224] c_dd[225] c_dd[226] c_dd[227] c_dd[228] c_dd[229] c_dd[230] c_dd[231] c_dd[232] c_dd[233] c_dd[234] c_dd[235] c_dd[236] c_dd[237] c_dd[238] c_dd[239] c_dd[240] c_dd[241] c_dd[242] c_dd[243] c_dd[244] c_dd[245] c_dd[246] c_dd[247] c_dd[248] c_dd[249] c_dd[250] c_dd[251] c_dd[252] c_dd[253] c_dd[254] c_dd[255] c_dd[256] c_dd[257] c_dd[258] c_dd[259] c_dd[260] c_dd[261] c_dd[262] c_dd[263] c_dd[264] c_dd[265] c_dd[266] c_dd[267] c_dd[268] c_dd[269] c_dd[270] c_dd[271] c_dd[272] c_dd[273] c_dd[274] c_dd[275] c_dd[276] c_dd[277] c_dd[278] c_dd[279] c_dd[280] c_dd[281] c_dd[282] c_dd[283] c_dd[284] c_dd[285] c_dd[286] c_dd[287] c_dd[288] c_dd[289] c_dd[290] c_dd[291] c_dd[292] c_dd[293] c_dd[294] c_dd[295] c_dd[296] c_dd[297] c_dd[298] c_dd[299] c_dd[300] c_dd[301] c_dd[302] c_dd[303] c_dd[304] c_dd[305] c_dd[306] c_dd[307] c_dd[308] c_dd[309] c_dd[310] c_dd[311] c_dd[312] c_dd[313] c_dd[314] c_dd[315] c_dd[316] c_dd[317] c_dd[318] c_dd[319] c_dd[320] c_dd[321] c_dd[322] c_dd[323] c_dd[324] c_dd[325] c_dd[326] c_dd[327] c_dd[328] c_dd[329] c_dd[330] c_dd[331] c_dd[332] c_dd[333] c_dd[334] c_dd[335] c_dd[336] c_dd[337] c_dd[338] c_dd[339] c_dd[340] c_dd[341] c_dd[342] c_dd[343] c_dd[344] c_dd[345] c_dd[346] c_dd[347] c_dd[348] c_dd[349] c_dd[350] c_dd[351] c_dd[352] c_dd[353] c_dd[354] c_dd[355] c_dd[356] c_dd[357] c_dd[358] c_dd[359] c_dd[360] c_dd[361] c_dd[362] c_dd[363] c_dd[364] c_dd[365] c_dd[366] c_dd[367] c_dd[368] c_dd[369] c_dd[370] c_dd[371] c_dd[372] c_dd[373] c_dd[374] c_dd[375] c_dd[376] c_dd[377] c_dd[378] c_dd[379] c_dd[380] c_dd[381] c_dd[382] c_dd[383] c_dd[384] c_dd[385] c_dd[386] c_dd[387] c_dd[388] c_dd[389] c_dd[390] c_dd[391] c_dd[392] c_dd[393] c_dd[394] c_dd[395] c_dd[396] c_dd[397] c_dd[398] c_dd[399] c_dd[400] c_dd[401] c_dd[402] c_dd[403] c_dd[404] c_dd[405] c_dd[406] c_dd[407] c_dd[408] c_dd[409] c_dd[410] c_dd[411] c_dd[412] c_dd[413] c_dd[414] c_dd[415] c_dd[416] c_dd[417] c_dd[418] c_dd[419] c_dd[420] c_dd[421] c_dd[422] c_dd[423] c_dd[424] c_dd[425] c_dd[426] c_dd[427] c_dd[428] c_dd[429] c_dd[430] c_dd[431] c_dd[432] c_dd[433] c_dd[434] c_dd[435] c_dd[436] c_dd[437] c_dd[438] c_dd[439] c_dd[440] c_dd[441] c_dd[442] c_dd[443] c_dd[444] c_dd[445] c_dd[446] c_dd[447] c_dd[448] c_dd[449] c_dd[450] c_dd[451] c_dd[452] c_dd[453] c_dd[454] c_dd[455] c_dd[456] c_dd[457] c_dd[458] c_dd[459] c_dd[460] c_dd[461] c_dd[462] c_dd[463] c_dd[464] c_dd[465] c_dd[466] c_dd[467] c_dd[468] c_dd[469] c_dd[470] c_dd[471] c_dd[472] c_dd[473] c_dd[474] c_dd[475] c_dd[476] c_dd[477] c_dd[478] c_dd[479] c_dd[480] c_dd[481] c_dd[482] c_dd[483] c_dd[484] c_dd[485] c_dd[486] c_dd[487] c_dd[488] c_dd[489] c_dd[490] c_dd[491] c_dd[492] c_dd[493] c_dd[494] c_dd[495] c_dd[496] c_dd[497] c_dd[498] c_dd[499] c_dd[500] c_dd[501] c_dd[502] c_dd[503] c_dd[504] c_dd[505] c_dd[506] c_dd[507] c_dd[508] c_dd[509] c_dd[510] c_dd[511] c_dd[512] c_dd[513] c_dd[514] c_dd[515] c_dd[516] c_dd[517] c_dd[518] c_dd[519] c_dd[520] c_dd[521] c_dd[522] c_dd[523] c_dd[524] c_dd[525] c_dd[526] c_dd[527] c_dd[528] c_dd[529] c_dd[530] c_dd[531] c_dd[532] c_dd[533] c_dd[534] c_dd[535] c_dd[536] c_dd[537] c_dd[538] c_dd[539] c_dd[540] c_dd[541] c_dd[542] c_dd[543] c_dd[544] c_dd[545] c_dd[546] c_dd[547] c_dd[548] c_dd[549] c_dd[550] c_dd[551] c_dd[552] c_dd[553] c_dd[554] c_dd[555] c_dd[556] c_dd[557] c_dd[558] c_dd[559] c_dd[560] c_dd[561] c_dd[562] c_dd[563] c_dd[564] c_dd[565] c_dd[566] c_dd[567] c_dd[568] c_dd[569] c_dd[570] c_dd[571] c_dd[572] c_dd[573] c_dd[574] c_dd[575] c_dd[576] c_dd[577] c_dd[578] c_dd[579] c_dd[580] c_dd[581] c_dd[582] c_dd[583] c_dd[584] c_dd[585] c_dd[586] c_dd[587] c_dd[588] c_dd[589] c_dd[590] c_dd[591] c_dd[592] c_dd[593] c_dd[594] c_dd[595] c_dd[596] c_dd[597] c_dd[598] c_dd[599] c_dd[600] c_dd[601] c_dd[602] c_dd[603] c_dd[604] c_dd[605] c_dd[606] c_dd[607] c_dd[608] c_dd[609] c_dd[610] c_dd[611] c_dd[612] c_dd[613] c_dd[614] c_dd[615] c_dd[616] c_dd[617] c_dd[618] c_dd[619] c_dd[620] c_dd[621] c_dd[622] c_dd[623] c_dd[624] c_dd[625] c_dd[626] c_dd[627] c_dd[628] c_dd[629] c_dd[630] c_dd[631] c_dd[632] c_dd[633] c_dd[634] c_dd[635] c_dd[636] c_dd[637] c_dd[638] c_dd[639] c_dd[640] c_dd[641] c_dd[642] c_dd[643] c_dd[644] c_dd[645] c_dd[646] c_dd[647] c_dd[648] c_dd[649] c_dd[650] c_dd[651] c_dd[652] c_dd[653] c_dd[654] c_dd[655] c_dd[656] c_dd[657] c_dd[658] c_dd[659] c_dd[660] c_dd[661] c_dd[662] c_dd[663] c_dd[664] c_dd[665] c_dd[666] c_dd[667] c_dd[668] c_dd[669] c_dd[670] c_dd[671] c_dd[672] c_dd[673] c_dd[674] c_dd[675] c_dd[676] c_dd[677] c_dd[678] c_dd[679] c_dd[680] c_dd[681] c_dd[682] c_dd[683] c_dd[684] c_dd[685] c_dd[686] c_dd[687] c_dd[688] c_dd[689] c_dd[690] c_dd[691] c_dd[692] c_dd[693] c_dd[694] c_dd[695] c_dd[696] c_dd[697] c_dd[698] c_dd[699] c_dd[700] c_dd[701] c_dd[702] c_dd[703] c_dd[704] c_dd[705] c_dd[706] c_dd[707] c_dd[708] c_dd[709] c_dd[710] c_dd[711] c_dd[712] c_dd[713] c_dd[714] c_dd[715] c_dd[716] c_dd[717] c_dd[718] c_dd[719] c_dd[720] c_dd[721] c_dd[722] c_dd[723] c_dd[724] c_dd[725] c_dd[726] c_dd[727] c_dd[728] c_dd[729] c_dd[730] c_dd[731] c_dd[732] c_dd[733] c_dd[734] c_dd[735] c_dd[736] c_dd[737] c_dd[738] c_dd[739] c_dd[740] c_dd[741] c_dd[742] c_dd[743] c_dd[744] c_dd[745] c_dd[746] c_dd[747] c_dd[748] c_dd[749] c_dd[750] c_dd[751] c_dd[752] c_dd[753] c_dd[754] c_dd[755] c_dd[756] c_dd[757] c_dd[758] c_dd[759] c_dd[760] c_dd[761] c_dd[762] c_dd[763] c_dd[764] c_dd[765] c_dd[766] c_dd[767] c_dd[768] c_dd[769] c_dd[770] c_dd[771] c_dd[772] c_dd[773] c_dd[774] c_dd[775] c_dd[776] c_dd[777] c_dd[778] c_dd[779] c_dd[780] c_dd[781] c_dd[782] c_dd[783] c_dd[784] c_dd[785] c_dd[786] c_dd[787] c_dd[788] c_dd[789] c_dd[790] c_dd[791] c_dd[792] c_dd[793] c_dd[794] c_dd[795] c_dd[796] c_dd[797] c_dd[798] c_dd[799] c_dd[800] c_dd[801] c_dd[802] c_dd[803] c_dd[804] c_dd[805] c_dd[806] c_dd[807] c_dd[808] c_dd[809] c_dd[810] c_dd[811] c_dd[812] c_dd[813] c_dd[814] c_dd[815] c_dd[816] c_dd[817] c_dd[818] c_dd[819] c_dd[820] c_dd[821] c_dd[822] c_dd[823] c_dd[824] c_dd[825] c_dd[826] c_dd[827] c_dd[828] c_dd[829] c_dd[830] c_dd[831] c_dd[832] c_dd[833] c_dd[834] c_dd[835] c_dd[836] c_dd[837] c_dd[838] c_dd[839] c_dd[840] c_dd[841] c_dd[842] c_dd[843] c_dd[844] c_dd[845] c_dd[846] c_dd[847] c_dd[848] c_dd[849] c_dd[850] c_dd[851] c_dd[852] c_dd[853] c_dd[854] c_dd[855] c_dd[856] c_dd[857] c_dd[858] c_dd[859] c_dd[860] c_dd[861] c_dd[862] c_dd[863] c_dd[864] c_dd[865] c_dd[866] c_dd[867] c_dd[868] c_dd[869] c_dd[870] c_dd[871] c_dd[872] c_dd[873] c_dd[874] c_dd[875] c_dd[876] c_dd[877] c_dd[878] c_dd[879] c_dd[880] c_dd[881] c_dd[882] c_dd[883] c_dd[884] c_dd[885] c_dd[886] c_dd[887] c_dd[888] c_dd[889] c_dd[890] c_dd[891] c_dd[892] c_dd[893] c_dd[894] c_dd[895] c_dd[896] c_dd[897] c_dd[898] c_dd[899] c_dd[900] c_dd[901] c_dd[902] c_dd[903] c_dd[904] c_dd[905] c_dd[906] c_dd[907] c_dd[908] c_dd[909] c_dd[910] c_dd[911] c_dd[912] c_dd[913] c_dd[914] c_dd[915] c_dd[916] c_dd[917] c_dd[918] c_dd[919] c_dd[920] c_dd[921] c_dd[922] c_dd[923] c_dd[924] c_dd[925] c_dd[926] c_dd[927] c_dd[928] c_dd[929] c_dd[930] c_dd[931] c_dd[932] c_dd[933] c_dd[934] c_dd[935] c_dd[936] c_dd[937] c_dd[938] c_dd[939] c_dd[940] c_dd[941] c_dd[942] c_dd[943] c_dd[944] c_dd[945] c_dd[946] c_dd[947] c_dd[948] c_dd[949] c_dd[950] c_dd[951] c_dd[952] c_dd[953] c_dd[954] c_dd[955] c_dd[956] c_dd[957] c_dd[958] c_dd[959] c_dd[960] c_dd[961] c_dd[962] c_dd[963] c_dd[964] c_dd[965] c_dd[966] c_dd[967] c_dd[968] c_dd[969] c_dd[970] c_dd[971] c_dd[972] c_dd[973] c_dd[974] c_dd[975] c_dd[976] c_dd[977] c_dd[978] c_dd[979] c_dd[980] c_dd[981] c_dd[982] c_dd[983] c_dd[984] c_dd[985] c_dd[986] c_dd[987] c_dd[988] c_dd[989] c_dd[990] c_dd[991] c_dd[992] c_dd[993] c_dd[994] c_dd[995] c_dd[996] c_dd[997] c_dd[998] c_dd[999] c_dd[1000] c_dd[1001] c_dd[1002] c_dd[1003] c_dd[1004] c_dd[1005] c_dd[1006] c_dd[1007] c_dd[1008] c_dd[1009] c_dd[1010] c_dd[1011] c_dd[1012] c_dd[1013] c_dd[1014] c_dd[1015] c_dd[1016] c_dd[1017] c_dd[1018] c_dd[1019] c_dd[1020] c_dd[1021] c_dd[1022] c_dd[1023] c_dd[1024] c_dd[1025] c_dd[1026] c_dd[1027] c_dd[1028] c_dd[1029] c_dd[1030] c_dd[1031] c_dd[1032] c_dd[1033] c_dd[1034] c_dd[1035] c_dd[1036] c_dd[1037] c_dd[1038] c_dd[1039] c_dd[1040] c_dd[1041] c_dd[1042] c_dd[1043] c_dd[1044] c_dd[1045] c_dd[1046] c_dd[1047] c_dd[1048] c_dd[1049] c_dd[1050] c_dd[1051] c_dd[1052] c_dd[1053] c_dd[1054] c_dd[1055] c_dd[1056] c_dd[1057] c_dd[1058] c_dd[1059] c_dd[1060] c_dd[1061] c_dd[1062] c_dd[1063] c_dd[1064] c_dd[1065] c_dd[1066] c_dd[1067] c_dd[1068] c_dd[1069] c_dd[1070] c_dd[1071] c_dd[1072] c_dd[1073] c_dd[1074] c_dd[1075] c_dd[1076] c_dd[1077] c_dd[1078] c_dd[1079] c_dd[1080] c_dd[1081] c_dd[1082] c_dd[1083] c_dd[1084] c_dd[1085] c_dd[1086] c_dd[1087] c_dd[1088] c_dd[1089] c_dd[1090] c_dd[1091] c_dd[1092] c_dd[1093] c_dd[1094] c_dd[1095] c_dd[1096] c_dd[1097] c_dd[1098] c_dd[1099] c_dd[1100] c_dd[1101] c_dd[1102] c_dd[1103] c_dd[1104] c_dd[1105] c_dd[1106] c_dd[1107] c_dd[1108] c_dd[1109] c_dd[1110] c_dd[1111] c_dd[1112] c_dd[1113] c_dd[1114] c_dd[1115] c_dd[1116] c_dd[1117] c_dd[1118] c_dd[1119] c_dd[1120] c_dd[1121] c_dd[1122] c_dd[1123] c_dd[1124] c_dd[1125] c_dd[1126] c_dd[1127] c_dd[1128] c_dd[1129] c_dd[1130] c_dd[1131] c_dd[1132] c_dd[1133] c_dd[1134] c_dd[1135] c_dd[1136] c_dd[1137] c_dd[1138] c_dd[1139] c_dd[1140] c_dd[1141] c_dd[1142] c_dd[1143] c_dd[1144] c_dd[1145] c_dd[1146] c_dd[1147] c_dd[1148] c_dd[1149] c_dd[1150] c_dd[1151] c_dd[1152] c_dd[1153] c_dd[1154] c_dd[1155] c_dd[1156] c_dd[1157] c_dd[1158] c_dd[1159] c_dd[1160] c_dd[1161] c_dd[1162] c_dd[1163] c_dd[1164] c_dd[1165] c_dd[1166] c_dd[1167] c_dd[1168] c_dd[1169] c_dd[1170] c_dd[1171] c_dd[1172] c_dd[1173] c_dd[1174] c_dd[1175] c_dd[1176] c_dd[1177] c_dd[1178] c_dd[1179] c_dd[1180] c_dd[1181] c_dd[1182] c_dd[1183] c_dd[1184] c_dd[1185] c_dd[1186] c_dd[1187] c_dd[1188] c_dd[1189] c_dd[1190] c_dd[1191] c_dd[1192] c_dd[1193] c_dd[1194] c_dd[1195] c_dd[1196] c_dd[1197] c_dd[1198] c_dd[1199] c_dd[1200] c_dd[1201] c_dd[1202] c_dd[1203] c_dd[1204] c_dd[1205] c_dd[1206] c_dd[1207] c_dd[1208] c_dd[1209] c_dd[1210] c_dd[1211] c_dd[1212] c_dd[1213] c_dd[1214] c_dd[1215] c_dd[1216] c_dd[1217] c_dd[1218] c_dd[1219] c_dd[1220] c_dd[1221] c_dd[1222] c_dd[1223] c_dd[1224] c_dd[1225] c_dd[1226] c_dd[1227] c_dd[1228] c_dd[1229] c_dd[1230] c_dd[1231] c_dd[1232] c_dd[1233] c_dd[1234] c_dd[1235] c_dd[1236] c_dd[1237] c_dd[1238] c_dd[1239] c_dd[1240] c_dd[1241] c_dd[1242] c_dd[1243] c_dd[1244] c_dd[1245] c_dd[1246] c_dd[1247] c_dd[1248] c_dd[1249] c_dd[1250] c_dd[1251] c_dd[1252] c_dd[1253] c_dd[1254] c_dd[1255] c_dd[1256] c_dd[1257] c_dd[1258] c_dd[1259] c_dd[1260] c_dd[1261] c_dd[1262] c_dd[1263] c_dd[1264] c_dd[1265] c_dd[1266] c_dd[1267] c_dd[1268] c_dd[1269] c_dd[1270] c_dd[1271] c_dd[1272] c_dd[1273] c_dd[1274] c_dd[1275] c_dd[1276] c_dd[1277] c_dd[1278] c_dd[1279] c_dd[1280] c_dd[1281] c_dd[1282] c_dd[1283] c_dd[1284] c_dd[1285] c_dd[1286] c_dd[1287] c_dd[1288] c_dd[1289] c_dd[1290] c_dd[1291] c_dd[1292] c_dd[1293] c_dd[1294] c_dd[1295] c_dd[1296] c_dd[1297] c_dd[1298] c_dd[1299] c_dd[1300] c_dd[1301] c_dd[1302] c_dd[1303] c_dd[1304] c_dd[1305] c_dd[1306] c_dd[1307] c_dd[1308] c_dd[1309] c_dd[1310] c_dd[1311] c_dd[1312] c_dd[1313] c_dd[1314] c_dd[1315] c_dd[1316] c_dd[1317] c_dd[1318] c_dd[1319] c_dd[1320] c_dd[1321] c_dd[1322] c_dd[1323] c_dd[1324] c_dd[1325] c_dd[1326] c_dd[1327] c_dd[1328] c_dd[1329] c_dd[1330] c_dd[1331] c_dd[1332] c_dd[1333] c_dd[1334] c_dd[1335] c_dd[1336] c_dd[1337] c_dd[1338] c_dd[1339] c_dd[1340] c_dd[1341] c_dd[1342] c_dd[1343] c_dd[1344] c_dd[1345] c_dd[1346] c_dd[1347] c_dd[1348] c_dd[1349] c_dd[1350] c_dd[1351] c_dd[1352] c_dd[1353] c_dd[1354] c_dd[1355] c_dd[1356] c_dd[1357] c_dd[1358] c_dd[1359] c_dd[1360] c_dd[1361] c_dd[1362] c_dd[1363] c_dd[1364] c_dd[1365] c_dd[1366] c_dd[1367] c_dd[1368] c_dd[1369] c_dd[1370] c_dd[1371] c_dd[1372] c_dd[1373] c_dd[1374] c_dd[1375] c_dd[1376] c_dd[1377] c_dd[1378] c_dd[1379] c_dd[1380] c_dd[1381] c_dd[1382] c_dd[1383] c_dd[1384] c_dd[1385] c_dd[1386] c_dd[1387] c_dd[1388] c_dd[1389] c_dd[1390] c_dd[1391] c_dd[1392] c_dd[1393] c_dd[1394] c_dd[1395] c_dd[1396] c_dd[1397] c_dd[1398] c_dd[1399] c_dd[1400] c_dd[1401] c_dd[1402] c_dd[1403] c_dd[1404] c_dd[1405] c_dd[1406] c_dd[1407] c_dd[1408] c_dd[1409] c_dd[1410] c_dd[1411] c_dd[1412] c_dd[1413] c_dd[1414] c_dd[1415] c_dd[1416] c_dd[1417] c_dd[1418] c_dd[1419] c_dd[1420] c_dd[1421] c_dd[1422] c_dd[1423] c_dd[1424] c_dd[1425] c_dd[1426] c_dd[1427] c_dd[1428] c_dd[1429] c_dd[1430] c_dd[1431] c_dd[1432] c_dd[1433] c_dd[1434] c_dd[1435] c_dd[1436] c_dd[1437] c_dd[1438] c_dd[1439] c_dd[1440] c_dd[1441] c_dd[1442] c_dd[1443] c_dd[1444] c_dd[1445] c_dd[1446] c_dd[1447] c_dd[1448] c_dd[1449] c_dd[1450] c_dd[1451] c_dd[1452] c_dd[1453] c_dd[1454] c_dd[1455] c_dd[1456] c_dd[1457] c_dd[1458] c_dd[1459] c_dd[1460] c_dd[1461] c_dd[1462] c_dd[1463] c_dd[1464] c_dd[1465] c_dd[1466] c_dd[1467] c_dd[1468] c_dd[1469] c_dd[1470] c_dd[1471] c_dd[1472] c_dd[1473] c_dd[1474] c_dd[1475] c_dd[1476] c_dd[1477] c_dd[1478] c_dd[1479] c_dd[1480] c_dd[1481] c_dd[1482] c_dd[1483] c_dd[1484] c_dd[1485] c_dd[1486] c_dd[1487] c_dd[1488] c_dd[1489] c_dd[1490] c_dd[1491] c_dd[1492] c_dd[1493] c_dd[1494] c_dd[1495] c_dd[1496] c_dd[1497] c_dd[1498] c_dd[1499] c_dd[1500] c_dd[1501] c_dd[1502] c_dd[1503] c_dd[1504] c_dd[1505] c_dd[1506] c_dd[1507] c_dd[1508] c_dd[1509] c_dd[1510] c_dd[1511] c_dd[1512] c_dd[1513] c_dd[1514] c_dd[1515] c_dd[1516] c_dd[1517] c_dd[1518] c_dd[1519] c_dd[1520] c_dd[1521] c_dd[1522] c_dd[1523] c_dd[1524] c_dd[1525] c_dd[1526] c_dd[1527] c_dd[1528] c_dd[1529] c_dd[1530] c_dd[1531] c_dd[1532] c_dd[1533] c_dd[1534] c_dd[1535] c_dd[1536] c_dd[1537] c_dd[1538] c_dd[1539] c_dd[1540] c_dd[1541] c_dd[1542] c_dd[1543] c_dd[1544] c_dd[1545] c_dd[1546] c_dd[1547] c_dd[1548] c_dd[1549] c_dd[1550] c_dd[1551] c_dd[1552] c_dd[1553] c_dd[1554] c_dd[1555] c_dd[1556] c_dd[1557] c_dd[1558] c_dd[1559] c_dd[1560] c_dd[1561] c_dd[1562] c_dd[1563] c_dd[1564] c_dd[1565] c_dd[1566] c_dd[1567] c_dd[1568] c_dd[1569] c_dd[1570] c_dd[1571] c_dd[1572] c_dd[1573] c_dd[1574] c_dd[1575] c_dd[1576] c_dd[1577] c_dd[1578] c_dd[1579] c_dd[1580] c_dd[1581] c_dd[1582] c_dd[1583] c_dd[1584] c_dd[1585] c_dd[1586] c_dd[1587] c_dd[1588] c_dd[1589] c_dd[1590] c_dd[1591] c_dd[1592] c_dd[1593] c_dd[1594] c_dd[1595] c_dd[1596] c_dd[1597] c_dd[1598] c_dd[1599] c_dd[1600] c_dd[1601] c_dd[1602] c_dd[1603] c_dd[1604] c_dd[1605] c_dd[1606] c_dd[1607] c_dd[1608] c_dd[1609] c_dd[1610] c_dd[1611] c_dd[1612] c_dd[1613] c_dd[1614] c_dd[1615] c_dd[1616] c_dd[1617] c_dd[1618] c_dd[1619] c_dd[1620] c_dd[1621] c_dd[1622] c_dd[1623] c_dd[1624] c_dd[1625] c_dd[1626] c_dd[1627] c_dd[1628] c_dd[1629] c_dd[1630] c_dd[1631] c_dd[1632] c_dd[1633] c_dd[1634] c_dd[1635] c_dd[1636] c_dd[1637] c_dd[1638] c_dd[1639] c_dd[1640] c_dd[1641] c_dd[1642] c_dd[1643] c_dd[1644] c_dd[1645] c_dd[1646] c_dd[1647] c_dd[1648] c_dd[1649] c_dd[1650] c_dd[1651] c_dd[1652] c_dd[1653] c_dd[1654] c_dd[1655] c_dd[1656] c_dd[1657] c_dd[1658] c_dd[1659] c_dd[1660] c_dd[1661] c_dd[1662] c_dd[1663] c_dd[1664] c_dd[1665] c_dd[1666] c_dd[1667] c_dd[1668] c_dd[1669] c_dd[1670] c_dd[1671] c_dd[1672] c_dd[1673] c_dd[1674] c_dd[1675] c_dd[1676] c_dd[1677] c_dd[1678] c_dd[1679] c_dd[1680] c_dd[1681] c_dd[1682] c_dd[1683] c_dd[1684] c_dd[1685] c_dd[1686] c_dd[1687] c_dd[1688] c_dd[1689] c_dd[1690] c_dd[1691] c_dd[1692] c_dd[1693] c_dd[1694] c_dd[1695] c_dd[1696] c_dd[1697] c_dd[1698] c_dd[1699] c_dd[1700] c_dd[1701] c_dd[1702] c_dd[1703] c_dd[1704] c_dd[1705] c_dd[1706] c_dd[1707] c_dd[1708] c_dd[1709] c_dd[1710] c_dd[1711] c_dd[1712] c_dd[1713] c_dd[1714] c_dd[1715] c_dd[1716] c_dd[1717] c_dd[1718] c_dd[1719] c_dd[1720] c_dd[1721] c_dd[1722] c_dd[1723] c_dd[1724] c_dd[1725] c_dd[1726] c_dd[1727] c_dd[1728] c_dd[1729] c_dd[1730] c_dd[1731] c_dd[1732] c_dd[1733] c_dd[1734] c_dd[1735] c_dd[1736] c_dd[1737] c_dd[1738] c_dd[1739] c_dd[1740] c_dd[1741] c_dd[1742] c_dd[1743] c_dd[1744] c_dd[1745] c_dd[1746] c_dd[1747] c_dd[1748] c_dd[1749] c_dd[1750] c_dd[1751] c_dd[1752] c_dd[1753] c_dd[1754] c_dd[1755] c_dd[1756] c_dd[1757] c_dd[1758] c_dd[1759] c_dd[1760] c_dd[1761] c_dd[1762] c_dd[1763] c_dd[1764] c_dd[1765] c_dd[1766] c_dd[1767] c_dd[1768] c_dd[1769] c_dd[1770] c_dd[1771] c_dd[1772] c_dd[1773] c_dd[1774] c_dd[1775] c_dd[1776] c_dd[1777] c_dd[1778] c_dd[1779] c_dd[1780] c_dd[1781] c_dd[1782] c_dd[1783] c_dd[1784] c_dd[1785] c_dd[1786] c_dd[1787] c_dd[1788] c_dd[1789] c_dd[1790] c_dd[1791] c_dd[1792] c_dd[1793] c_dd[1794] c_dd[1795] c_dd[1796] c_dd[1797] c_dd[1798] c_dd[1799] c_dd[1800] c_dd[1801] c_dd[1802] c_dd[1803] c_dd[1804] c_dd[1805] c_dd[1806] c_dd[1807] c_dd[1808] c_dd[1809] c_dd[1810] c_dd[1811] c_dd[1812] c_dd[1813] c_dd[1814] c_dd[1815] c_dd[1816] c_dd[1817] c_dd[1818] c_dd[1819] c_dd[1820] c_dd[1821] c_dd[1822] c_dd[1823] c_dd[1824] c_dd[1825] c_dd[1826] c_dd[1827] c_dd[1828] c_dd[1829] c_dd[1830] c_dd[1831] c_dd[1832] c_dd[1833] c_dd[1834] c_dd[1835] c_dd[1836] c_dd[1837] c_dd[1838] c_dd[1839] c_dd[1840] c_dd[1841] c_dd[1842] c_dd[1843] c_dd[1844] c_dd[1845] c_dd[1846] c_dd[1847] c_dd[1848] c_dd[1849] c_dd[1850] c_dd[1851] c_dd[1852] c_dd[1853] c_dd[1854] c_dd[1855] c_dd[1856] c_dd[1857] c_dd[1858] c_dd[1859] c_dd[1860] c_dd[1861] c_dd[1862] c_dd[1863] c_dd[1864] c_dd[1865] c_dd[1866] c_dd[1867] c_dd[1868] c_dd[1869] c_dd[1870] c_dd[1871] c_dd[1872] c_dd[1873] c_dd[1874] c_dd[1875] c_dd[1876] c_dd[1877] c_dd[1878] c_dd[1879] c_dd[1880] c_dd[1881] c_dd[1882] c_dd[1883] c_dd[1884] c_dd[1885] c_dd[1886] c_dd[1887] c_dd[1888] c_dd[1889] c_dd[1890] c_dd[1891] c_dd[1892] c_dd[1893] c_dd[1894] c_dd[1895] c_dd[1896] c_dd[1897] c_dd[1898] c_dd[1899] c_dd[1900] c_dd[1901] c_dd[1902] c_dd[1903] c_dd[1904] c_dd[1905] c_dd[1906] c_dd[1907] c_dd[1908] c_dd[1909] c_dd[1910] c_dd[1911] c_dd[1912] c_dd[1913] c_dd[1914] c_dd[1915] c_dd[1916] c_dd[1917] c_dd[1918] c_dd[1919] c_dd[1920] c_dd[1921] c_dd[1922] c_dd[1923] c_dd[1924] c_dd[1925] c_dd[1926] c_dd[1927] c_dd[1928] c_dd[1929] c_dd[1930] c_dd[1931] c_dd[1932] c_dd[1933] c_dd[1934] c_dd[1935] c_dd[1936] c_dd[1937] c_dd[1938] c_dd[1939] c_dd[1940] c_dd[1941] c_dd[1942] c_dd[1943] c_dd[1944] c_dd[1945] c_dd[1946] c_dd[1947] c_dd[1948] c_dd[1949] c_dd[1950] c_dd[1951] c_dd[1952] c_dd[1953] c_dd[1954] c_dd[1955] c_dd[1956] c_dd[1957] c_dd[1958] c_dd[1959] c_dd[1960] c_dd[1961] c_dd[1962] c_dd[1963] c_dd[1964] c_dd[1965] c_dd[1966] c_dd[1967] c_dd[1968] c_dd[1969] c_dd[1970] c_dd[1971] c_dd[1972] c_dd[1973] c_dd[1974] c_dd[1975] c_dd[1976] c_dd[1977] c_dd[1978] c_dd[1979] c_dd[1980] c_dd[1981] c_dd[1982] c_dd[1983] c_dd[1984] c_dd[1985] c_dd[1986] c_dd[1987] c_dd[1988] c_dd[1989] c_dd[1990] c_dd[1991] c_dd[1992] c_dd[1993] c_dd[1994] c_dd[1995] c_dd[1996] c_dd[1997] c_dd[1998] c_dd[1999] c_dd[2000] c_dd[2001] c_dd[2002] c_dd[2003] c_dd[2004] c_dd[2005] c_dd[2006] c_dd[2007] c_dd[2008] c_dd[2009] c_dd[2010] c_dd[2011] c_dd[2012] c_dd[2013] c_dd[2014] c_dd[2015] c_dd[2016] c_dd[2017] c_dd[2018] c_dd[2019] c_dd[2020] c_dd[2021] c_dd[2022] c_dd[2023] c_dd[2024] c_dd[2025] c_dd[2026] c_dd[2027] c_dd[2028] c_dd[2029] c_dd[2030] c_dd[2031] c_dd[2032] c_dd[2033] c_dd[2034] c_dd[2035] c_dd[2036] c_dd[2037] c_dd[2038] c_dd[2039] c_dd[2040] c_dd[2041] c_dd[2042] c_dd[2043] c_dd[2044] c_dd[2045] c_dd[2046] c_dd[2047] c_dd[2048] c_dd[2049] c_dd[2050] c_dd[2051] c_dd[2052] c_dd[2053] c_dd[2054] c_dd[2055] c_dd[2056] c_dd[2057] c_dd[2058] c_dd[2059] c_dd[2060] c_dd[2061] c_dd[2062] c_dd[2063] c_dd[2064] c_dd[2065] c_dd[2066] c_dd[2067] c_dd[2068] c_dd[2069] c_dd[2070] c_dd[2071] c_dd[2072] c_dd[2073] c_dd[2074] c_dd[2075] c_dd[2076] c_dd[2077] c_dd[2078] c_dd[2079] c_dd[2080] c_dd[2081] c_dd[2082] c_dd[2083] c_dd[2084] c_dd[2085] c_dd[2086] c_dd[2087] c_dd[2088] c_dd[2089] c_dd[2090] c_dd[2091] c_dd[2092] c_dd[2093] c_dd[2094] c_dd[2095] c_dd[2096] c_dd[2097] c_dd[2098] c_dd[2099] c_dd[2100] c_dd[2101] c_dd[2102] c_dd[2103] c_dd[2104] c_dd[2105] c_dd[2106] c_dd[2107] c_dd[2108] c_dd[2109] c_dd[2110] c_dd[2111] c_dd[2112] c_dd[2113] c_dd[2114] c_dd[2115] c_dd[2116] c_dd[2117] c_dd[2118] c_dd[2119] c_dd[2120] c_dd[2121] c_dd[2122] c_dd[2123] c_dd[2124] c_dd[2125] c_dd[2126] c_dd[2127] c_dd[2128] c_dd[2129] c_dd[2130] c_dd[2131] c_dd[2132] c_dd[2133] c_dd[2134] c_dd[2135] c_dd[2136] c_dd[2137] c_dd[2138] c_dd[2139] c_dd[2140] c_dd[2141] c_dd[2142] c_dd[2143] c_dd[2144] c_dd[2145] c_dd[2146] c_dd[2147] c_dd[2148] c_dd[2149] c_dd[2150] c_dd[2151] c_dd[2152] c_dd[2153] c_dd[2154] c_dd[2155] c_dd[2156] c_dd[2157] c_dd[2158] c_dd[2159] c_dd[2160] c_dd[2161] c_dd[2162] c_dd[2163] c_dd[2164] c_dd[2165] c_dd[2166] c_dd[2167] c_dd[2168] c_dd[2169] c_dd[2170] c_dd[2171] c_dd[2172] c_dd[2173] c_dd[2174] c_dd[2175] c_dd[2176] c_dd[2177] c_dd[2178] c_dd[2179] c_dd[2180] c_dd[2181] c_dd[2182] c_dd[2183] c_dd[2184] c_dd[2185] c_dd[2186] c_dd[2187] c_dd[2188] c_dd[2189] c_dd[2190] c_dd[2191] c_dd[2192] c_dd[2193] c_dd[2194] c_dd[2195] c_dd[2196] c_dd[2197] c_dd[2198] c_dd[2199] c_dd[2200] c_dd[2201] c_dd[2202] c_dd[2203] c_dd[2204] c_dd[2205] c_dd[2206] c_dd[2207] c_dd[2208] c_dd[2209] c_dd[2210] c_dd[2211] c_dd[2212] c_dd[2213] c_dd[2214] c_dd[2215] c_dd[2216] c_dd[2217] c_dd[2218] c_dd[2219] c_dd[2220] c_dd[2221] c_dd[2222] c_dd[2223] c_dd[2224] c_dd[2225] c_dd[2226] c_dd[2227] c_dd[2228] c_dd[2229] c_dd[2230] c_dd[2231] c_dd[2232] c_dd[2233] c_dd[2234] c_dd[2235] c_dd[2236] c_dd[2237] c_dd[2238] c_dd[2239] c_dd[2240] c_dd[2241] c_dd[2242] c_dd[2243] c_dd[2244] c_dd[2245] c_dd[2246] c_dd[2247] c_dd[2248] c_dd[2249] c_dd[2250] c_dd[2251] c_dd[2252] c_dd[2253] c_dd[2254] c_dd[2255] c_dd[2256] c_dd[2257] c_dd[2258] c_dd[2259] c_dd[2260] c_dd[2261] c_dd[2262] c_dd[2263] c_dd[2264] c_dd[2265] c_dd[2266] c_dd[2267] c_dd[2268] c_dd[2269] c_dd[2270] c_dd[2271] c_dd[2272] c_dd[2273] c_dd[2274] c_dd[2275] c_dd[2276] c_dd[2277] c_dd[2278] c_dd[2279] c_dd[2280] c_dd[2281] c_dd[2282] c_dd[2283] c_dd[2284] c_dd[2285] c_dd[2286] c_dd[2287] c_dd[2288] c_dd[2289] c_dd[2290] c_dd[2291] c_dd[2292] c_dd[2293] c_dd[2294] c_dd[2295] c_dd[2296] c_dd[2297] c_dd[2298] c_dd[2299] c_dd[2300] c_dd[2301] c_dd[2302] c_dd[2303] c_dd[2304] c_dd[2305] c_dd[2306] c_dd[2307] c_dd[2308] c_dd[2309] c_dd[2310] c_dd[2311] c_dd[2312] c_dd[2313] c_dd[2314] c_dd[2315] c_dd[2316] c_dd[2317] c_dd[2318] c_dd[2319] c_dd[2320] c_dd[2321] c_dd[2322] c_dd[2323] c_dd[2324] c_dd[2325] c_dd[2326] c_dd[2327] c_dd[2328] c_dd[2329] c_dd[2330] c_dd[2331] c_dd[2332] c_dd[2333] c_dd[2334] c_dd[2335] c_dd[2336] c_dd[2337] c_dd[2338] c_dd[2339] c_dd[2340] c_dd[2341] c_dd[2342] c_dd[2343] c_dd[2344] c_dd[2345] c_dd[2346] c_dd[2347] c_dd[2348] c_dd[2349] c_dd[2350] c_dd[2351] c_dd[2352] c_dd[2353] c_dd[2354] c_dd[2355] c_dd[2356] c_dd[2357] c_dd[2358] c_dd[2359] c_dd[2360] c_dd[2361] c_dd[2362] c_dd[2363] c_dd[2364] c_dd[2365] c_dd[2366] c_dd[2367] c_dd[2368] c_dd[2369] c_dd[2370] c_dd[2371] c_dd[2372] c_dd[2373] c_dd[2374] c_dd[2375] c_dd[2376] c_dd[2377] c_dd[2378] c_dd[2379] c_dd[2380] c_dd[2381] c_dd[2382] c_dd[2383] c_dd[2384] c_dd[2385] c_dd[2386] c_dd[2387] c_dd[2388] c_dd[2389] c_dd[2390] c_dd[2391] c_dd[2392] c_dd[2393] c_dd[2394] c_dd[2395] c_dd[2396] c_dd[2397] c_dd[2398] c_dd[2399] c_dd[2400] c_dd[2401] c_dd[2402] c_dd[2403] c_dd[2404] c_dd[2405] c_dd[2406] c_dd[2407] c_dd[2408] c_dd[2409] c_dd[2410] c_dd[2411] c_dd[2412] c_dd[2413] c_dd[2414] c_dd[2415] c_dd[2416] c_dd[2417] c_dd[2418] c_dd[2419] c_dd[2420] c_dd[2421] c_dd[2422] c_dd[2423] c_dd[2424] c_dd[2425] c_dd[2426] c_dd[2427] c_dd[2428] c_dd[2429] c_dd[2430] c_dd[2431] c_dd[2432] c_dd[2433] c_dd[2434] c_dd[2435] c_dd[2436] c_dd[2437] c_dd[2438] c_dd[2439] c_dd[2440] c_dd[2441] c_dd[2442] c_dd[2443] c_dd[2444] c_dd[2445] c_dd[2446] c_dd[2447] c_dd[2448] c_dd[2449] c_dd[2450] c_dd[2451] c_dd[2452] c_dd[2453] c_dd[2454] c_dd[2455] c_dd[2456] c_dd[2457] c_dd[2458] c_dd[2459] c_dd[2460] c_dd[2461] c_dd[2462] c_dd[2463] c_dd[2464] c_dd[2465] c_dd[2466] c_dd[2467] c_dd[2468] c_dd[2469] c_dd[2470] c_dd[2471] c_dd[2472] c_dd[2473] c_dd[2474] c_dd[2475] c_dd[2476] c_dd[2477] c_dd[2478] c_dd[2479] c_dd[2480] c_dd[2481] c_dd[2482] c_dd[2483] c_dd[2484] c_dd[2485] c_dd[2486] c_dd[2487] c_dd[2488] c_dd[2489] c_dd[2490] c_dd[2491] c_dd[2492] c_dd[2493] c_dd[2494] c_dd[2495] c_dd[2496] c_dd[2497] c_dd[2498] c_dd[2499] c_dd[2500] c_dd[2501] c_dd[2502] c_dd[2503] c_dd[2504] c_dd[2505] c_dd[2506] c_dd[2507] c_dd[2508] c_dd[2509] c_dd[2510] c_dd[2511] c_dd[2512] c_dd[2513] c_dd[2514] c_dd[2515] c_dd[2516] c_dd[2517] c_dd[2518] c_dd[2519] c_dd[2520] c_dd[2521] c_dd[2522] c_dd[2523] c_dd[2524] c_dd[2525] c_dd[2526] c_dd[2527] c_dd[2528] c_dd[2529] c_dd[2530] c_dd[2531] c_dd[2532] c_dd[2533] c_dd[2534] c_dd[2535] c_dd[2536] c_dd[2537] c_dd[2538] c_dd[2539] c_dd[2540] c_dd[2541] c_dd[2542] c_dd[2543] c_dd[2544] c_dd[2545] c_dd[2546] c_dd[2547] c_dd[2548] c_dd[2549] c_dd[2550] c_dd[2551] c_dd[2552] c_dd[2553] c_dd[2554] c_dd[2555] c_dd[2556] c_dd[2557] c_dd[2558] c_dd[2559] c_dd[2560] c_dd[2561] c_dd[2562] c_dd[2563] c_dd[2564] c_dd[2565] c_dd[2566] c_dd[2567] c_dd[2568] c_dd[2569] c_dd[2570] c_dd[2571] c_dd[2572] c_dd[2573] c_dd[2574] c_dd[2575] c_dd[2576] c_dd[2577] c_dd[2578] c_dd[2579] c_dd[2580] c_dd[2581] c_dd[2582] c_dd[2583] c_dd[2584] c_dd[2585] c_dd[2586] c_dd[2587] c_dd[2588] c_dd[2589] c_dd[2590] c_dd[2591] c_dd[2592] c_dd[2593] c_dd[2594] c_dd[2595] c_dd[2596] c_dd[2597] c_dd[2598] c_dd[2599] c_dd[2600] c_dd[2601] c_dd[2602] c_dd[2603] c_dd[2604] c_dd[2605] c_dd[2606] c_dd[2607] c_dd[2608] c_dd[2609] c_dd[2610] c_dd[2611] c_dd[2612] c_dd[2613] c_dd[2614] c_dd[2615] c_dd[2616] c_dd[2617] c_dd[2618] c_dd[2619] c_dd[2620] c_dd[2621] c_dd[2622] c_dd[2623] c_dd[2624] c_dd[2625] c_dd[2626] c_dd[2627] c_dd[2628] c_dd[2629] c_dd[2630] c_dd[2631] c_dd[2632] c_dd[2633] c_dd[2634] c_dd[2635] c_dd[2636] c_dd[2637] c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] c_dd[2694] c_dd[2695] c_dd[2696] c_dd[2697] c_dd[2698] c_dd[2699] c_dd[2700] c_dd[2701] c_dd[2702] c_dd[2703] c_dd[2704] c_dd[2705] c_dd[2706] c_dd[2707] c_dd[2708] c_dd[2709] c_dd[2710] c_dd[2711] c_dd[2712] c_dd[2713] c_dd[2714] c_dd[2715] c_dd[2716] c_dd[2717] c_dd[2718] c_dd[2719] c_dd[2720] c_dd[2721] c_dd[2722] c_dd[2723] c_dd[2724] c_dd[2725] c_dd[2726] c_dd[2727] c_dd[2728] c_dd[2729] c_dd[2730] c_dd[2731] c_dd[2732] c_dd[2733] c_dd[2734] c_dd[2735] c_dd[2736] c_dd[2737] c_dd[2738] c_dd[2739] c_dd[2740] c_dd[2741] c_dd[2742] c_dd[2743] c_dd[2744] c_dd[2745] c_dd[2746] c_dd[2747] c_dd[2748] c_dd[2749] c_dd[2750] c_dd[2751] c_dd[2752] c_dd[2753] c_dd[2754] c_dd[2755] c_dd[2756] c_dd[2757] c_dd[2758] c_dd[2759] c_dd[2760] c_dd[2761] c_dd[2762] c_dd[2763] c_dd[2764] c_dd[2765] c_dd[2766] c_dd[2767] c_dd[2768] c_dd[2769] c_dd[2770] c_dd[2771] c_dd[2772] c_dd[2773] c_dd[2774] c_dd[2775] c_dd[2776] c_dd[2777] c_dd[2778] c_dd[2779] c_dd[2780] c_dd[2781] c_dd[2782] c_dd[2783] c_dd[2784] c_dd[2785] c_dd[2786] c_dd[2787] c_dd[2788] c_dd[2789] c_dd[2790] c_dd[2791] c_dd[2792] c_dd[2793] c_dd[2794] c_dd[2795] c_dd[2796] c_dd[2797] c_dd[2798] c_dd[2799] c_dd[2800] c_dd[2801] c_dd[2802] c_dd[2803] c_dd[2804] c_dd[2805] c_dd[2806] c_dd[2807] c_dd[2808] c_dd[2809] c_dd[2810] c_dd[2811] c_dd[2812] c_dd[2813] c_dd[2814] c_dd[2815] c_dd[2816] c_dd[2817] c_dd[2818] c_dd[2819] c_dd[2820] c_dd[2821] c_dd[2822] c_dd[2823] c_dd[2824] c_dd[2825] c_dd[2826] c_dd[2827] c_dd[2828] c_dd[2829] c_dd[2830] c_dd[2831] c_dd[2832] c_dd[2833] c_dd[2834] c_dd[2835] c_dd[2836] c_dd[2837] c_dd[2838] c_dd[2839] c_dd[2840] c_dd[2841] c_dd[2842] c_dd[2843] c_dd[2844] c_dd[2845] c_dd[2846] c_dd[2847] c_dd[2848] c_dd[2849] c_dd[2850] c_dd[2851] c_dd[2852] c_dd[2853] c_dd[2854] c_dd[2855] c_dd[2856] c_dd[2857] c_dd[2858] c_dd[2859] c_dd[2860] c_dd[2861] c_dd[2862] c_dd[2863] c_dd[2864] c_dd[2865] c_dd[2866] c_dd[2867] c_dd[2868] c_dd[2869] c_dd[2870] c_dd[2871] c_dd[2872] c_dd[2873] c_dd[2874] c_dd[2875] c_dd[2876] c_dd[2877] c_dd[2878] c_dd[2879] c_dd[2880] c_dd[2881] c_dd[2882] c_dd[2883] c_dd[2884] c_dd[2885] c_dd[2886] c_dd[2887] c_dd[2888] c_dd[2889] c_dd[2890] c_dd[2891] c_dd[2892] c_dd[2893] c_dd[2894] c_dd[2895] c_dd[2896] c_dd[2897] c_dd[2898] c_dd[2899] c_dd[2900] c_dd[2901] c_dd[2902] c_dd[2903] c_dd[2904] c_dd[2905] c_dd[2906] c_dd[2907] c_dd[2908] c_dd[2909] c_dd[2910] c_dd[2911] c_dd[2912] c_dd[2913] c_dd[2914] c_dd[2915] c_dd[2916] c_dd[2917] c_dd[2918] c_dd[2919] c_dd[2920] c_dd[2921] c_dd[2922] c_dd[2923] c_dd[2924] c_dd[2925] c_dd[2926] c_dd[2927] c_dd[2928] c_dd[2929] c_dd[2930] c_dd[2931] c_dd[2932] c_dd[2933] c_dd[2934] c_dd[2935] c_dd[2936] c_dd[2937] c_dd[2938] c_dd[2939] c_dd[2940] c_dd[2941] c_dd[2942] c_dd[2943] c_dd[2944] c_dd[2945] c_dd[2946] c_dd[2947] c_dd[2948] c_dd[2949] c_dd[2950] c_dd[2951] c_dd[2952] c_dd[2953] c_dd[2954] c_dd[2955] c_dd[2956] c_dd[2957] c_dd[2958] c_dd[2959] c_dd[2960] c_dd[2961] c_dd[2962] c_dd[2963] c_dd[2964] c_dd[2965] c_dd[2966] c_dd[2967] c_dd[2968] c_dd[2969] c_dd[2970] c_dd[2971] c_dd[2972] c_dd[2973] c_dd[2974] c_dd[2975] c_dd[2976] c_dd[2977] c_dd[2978] c_dd[2979] c_dd[2980] c_dd[2981] c_dd[2982] c_dd[2983] c_dd[2984] c_dd[2985] c_dd[2986] c_dd[2987] c_dd[2988] c_dd[2989] c_dd[2990] c_dd[2991] c_dd[2992] c_dd[2993] c_dd[2994] c_dd[2995] c_dd[2996] c_dd[2997] c_dd[2998] c_dd[2999] c_dd[3000] c_dd[3001] c_dd[3002] c_dd[3003] c_dd[3004] c_dd[3005] c_dd[3006] c_dd[3007] c_dd[3008] c_dd[3009] c_dd[3010] c_dd[3011] c_dd[3012] c_dd[3013] c_dd[3014] c_dd[3015] c_dd[3016] c_dd[3017] c_dd[3018] c_dd[3019] c_dd[3020] c_dd[3021] c_dd[3022] c_dd[3023] c_dd[3024] c_dd[3025] c_dd[3026] c_dd[3027] c_dd[3028] c_dd[3029] c_dd[3030] c_dd[3031] c_dd[3032] c_dd[3033] c_dd[3034] c_dd[3035] c_dd[3036] c_dd[3037] c_dd[3038] c_dd[3039] c_dd[3040] c_dd[3041] c_dd[3042] c_dd[3043] c_dd[3044] c_dd[3045] c_dd[3046] c_dd[3047] c_dd[3048] c_dd[3049] c_dd[3050] c_dd[3051] c_dd[3052] c_dd[3053] c_dd[3054] c_dd[3055] c_dd[3056] c_dd[3057] c_dd[3058] c_dd[3059] c_dd[3060] c_dd[3061] c_dd[3062] c_dd[3063] c_dd[3064] c_dd[3065] c_dd[3066] c_dd[3067] c_dd[3068] c_dd[3069] c_dd[3070] c_dd[3071] c_dd[3072] c_dd[3073] c_dd[3074] c_dd[3075] c_dd[3076] c_dd[3077] c_dd[3078] c_dd[3079] c_dd[3080] c_dd[3081] c_dd[3082] c_dd[3083] c_dd[3084] c_dd[3085] c_dd[3086] c_dd[3087] c_dd[3088] c_dd[3089] c_dd[3090] c_dd[3091] c_dd[3092] c_dd[3093] c_dd[3094] c_dd[3095] c_dd[3096] c_dd[3097] c_dd[3098] c_dd[3099] c_dd[3100] c_dd[3101] c_dd[3102] c_dd[3103] c_dd[3104] c_dd[3105] c_dd[3106] c_dd[3107] c_dd[3108] c_dd[3109] c_dd[3110] c_dd[3111] c_dd[3112] c_dd[3113] c_dd[3114] c_dd[3115] c_dd[3116] c_dd[3117] c_dd[3118] c_dd[3119] c_dd[3120] c_dd[3121] c_dd[3122] c_dd[3123] c_dd[3124] c_dd[3125] c_dd[3126] c_dd[3127] c_dd[3128] c_dd[3129] c_dd[3130] c_dd[3131] c_dd[3132] c_dd[3133] c_dd[3134] c_dd[3135] c_dd[3136] c_dd[3137] c_dd[3138] c_dd[3139] c_dd[3140] c_dd[3141] c_dd[3142] c_dd[3143] c_dd[3144] c_dd[3145] c_dd[3146] c_dd[3147] c_dd[3148] c_dd[3149] c_dd[3150] c_dd[3151] c_dd[3152] c_dd[3153] c_dd[3154] c_dd[3155] c_dd[3156] c_dd[3157] c_dd[3158] c_dd[3159] c_dd[3160] c_dd[3161] c_dd[3162] c_dd[3163] c_dd[3164] c_dd[3165] c_dd[3166] c_dd[3167] c_dd[3168] c_dd[3169] c_dd[3170] c_dd[3171] c_dd[3172] c_dd[3173] c_dd[3174] c_dd[3175] c_dd[3176] c_dd[3177] c_dd[3178] c_dd[3179] c_dd[3180] c_dd[3181] c_dd[3182] c_dd[3183] c_dd[3184] c_dd[3185] c_dd[3186] c_dd[3187] c_dd[3188] c_dd[3189] c_dd[3190] c_dd[3191] c_dd[3192] c_dd[3193] c_dd[3194] c_dd[3195] c_dd[3196] c_dd[3197] c_dd[3198] c_dd[3199] c_dd[3200] c_dd[3201] c_dd[3202] c_dd[3203] c_dd[3204] c_dd[3205] c_dd[3206] c_dd[3207] c_dd[3208] c_dd[3209] c_dd[3210] c_dd[3211] c_dd[3212] c_dd[3213] c_dd[3214] c_dd[3215] c_dd[3216] c_dd[3217] c_dd[3218] c_dd[3219] c_dd[3220] c_dd[3221] c_dd[3222] c_dd[3223] c_dd[3224] c_dd[3225] c_dd[3226] c_dd[3227] c_dd[3228] c_dd[3229] c_dd[3230] c_dd[3231] c_dd[3232] c_dd[3233] c_dd[3234] c_dd[3235] c_dd[3236] c_dd[3237] c_dd[3238] c_dd[3239] c_dd[3240] c_dd[3241] c_dd[3242] c_dd[3243] c_dd[3244] c_dd[3245] c_dd[3246] c_dd[3247] c_dd[3248] c_dd[3249] c_dd[3250] c_dd[3251] c_dd[3252] c_dd[3253] c_dd[3254] c_dd[3255] c_dd[3256] c_dd[3257] c_dd[3258] c_dd[3259] c_dd[3260] c_dd[3261] c_dd[3262] c_dd[3263] c_dd[3264] c_dd[3265] c_dd[3266] c_dd[3267] c_dd[3268] c_dd[3269] c_dd[3270] c_dd[3271] c_dd[3272] c_dd[3273] c_dd[3274] c_dd[3275] c_dd[3276] c_dd[3277] c_dd[3278] c_dd[3279] c_dd[3280] c_dd[3281] c_dd[3282] c_dd[3283] c_dd[3284] c_dd[3285] c_dd[3286] c_dd[3287] c_dd[3288] c_dd[3289] c_dd[3290] c_dd[3291] c_dd[3292] c_dd[3293] c_dd[3294] c_dd[3295] c_dd[3296] c_dd[3297] c_dd[3298] c_dd[3299] c_dd[3300] c_dd[3301] c_dd[3302] c_dd[3303] c_dd[3304] c_dd[3305] c_dd[3306] c_dd[3307] c_dd[3308] c_dd[3309] c_dd[3310] c_dd[3311] c_dd[3312] c_dd[3313] c_dd[3314] c_dd[3315] c_dd[3316] c_dd[3317] c_dd[3318] c_dd[3319] c_dd[3320] c_dd[3321] c_dd[3322] c_dd[3323] c_dd[3324] c_dd[3325] c_dd[3326] c_dd[3327] c_dd[3328] c_dd[3329] c_dd[3330] c_dd[3331] c_dd[3332] c_dd[3333] c_dd[3334] c_dd[3335] c_dd[3336] c_dd[3337] c_dd[3338] c_dd[3339] c_dd[3340] c_dd[3341] c_dd[3342] c_dd[3343] c_dd[3344] c_dd[3345] c_dd[3346] c_dd[3347] c_dd[3348] c_dd[3349] c_dd[3350] c_dd[3351] c_dd[3352] c_dd[3353] c_dd[3354] c_dd[3355] c_dd[3356] c_dd[3357] c_dd[3358] c_dd[3359] c_dd[3360] c_dd[3361] c_dd[3362] c_dd[3363] c_dd[3364] c_dd[3365] c_dd[3366] c_dd[3367] c_dd[3368] c_dd[3369] c_dd[3370] c_dd[3371] c_dd[3372] c_dd[3373] c_dd[3374] c_dd[3375] c_dd[3376] c_dd[3377] c_dd[3378] c_dd[3379] c_dd[3380] c_dd[3381] c_dd[3382] c_dd[3383] c_dd[3384] c_dd[3385] c_dd[3386] c_dd[3387] c_dd[3388] c_dd[3389] c_dd[3390] c_dd[3391] c_dd[3392] c_dd[3393] c_dd[3394] c_dd[3395] c_dd[3396] c_dd[3397] c_dd[3398] c_dd[3399] c_dd[3400] c_dd[3401] c_dd[3402] c_dd[3403] c_dd[3404] c_dd[3405] c_dd[3406] c_dd[3407] c_dd[3408] c_dd[3409] c_dd[3410] c_dd[3411] c_dd[3412] c_dd[3413] c_dd[3414] c_dd[3415] c_dd[3416] c_dd[3417] c_dd[3418] c_dd[3419] c_dd[3420] c_dd[3421] c_dd[3422] c_dd[3423] c_dd[3424] c_dd[3425] c_dd[3426] c_dd[3427] c_dd[3428] c_dd[3429] c_dd[3430] c_dd[3431] c_dd[3432] c_dd[3433] c_dd[3434] c_dd[3435] c_dd[3436] c_dd[3437] c_dd[3438] c_dd[3439] c_dd[3440] c_dd[3441] c_dd[3442] c_dd[3443] c_dd[3444] c_dd[3445] c_dd[3446] c_dd[3447] c_dd[3448] c_dd[3449] c_dd[3450] c_dd[3451] c_dd[3452] c_dd[3453] c_dd[3454] c_dd[3455] c_dd[3456] c_dd[3457] c_dd[3458] c_dd[3459] c_dd[3460] c_dd[3461] c_dd[3462] c_dd[3463] c_dd[3464] c_dd[3465] c_dd[3466] c_dd[3467] c_dd[3468] c_dd[3469] c_dd[3470] c_dd[3471] c_dd[3472] c_dd[3473] c_dd[3474] c_dd[3475] c_dd[3476] c_dd[3477] c_dd[3478] c_dd[3479] c_dd[3480] c_dd[3481] c_dd[3482] c_dd[3483] c_dd[3484] c_dd[3485] c_dd[3486] c_dd[3487] c_dd[3488] c_dd[3489] c_dd[3490] c_dd[3491] c_dd[3492] c_dd[3493] c_dd[3494] c_dd[3495] c_dd[3496] c_dd[3497] c_dd[3498] c_dd[3499] c_dd[3500] c_dd[3501] c_dd[3502] c_dd[3503] c_dd[3504] c_dd[3505] c_dd[3506] c_dd[3507] c_dd[3508] c_dd[3509] c_dd[3510] c_dd[3511] c_dd[3512] c_dd[3513] c_dd[3514] c_dd[3515] c_dd[3516] c_dd[3517] c_dd[3518] c_dd[3519] c_dd[3520] c_dd[3521] c_dd[3522] c_dd[3523] c_dd[3524] c_dd[3525] c_dd[3526] c_dd[3527] c_dd[3528] c_dd[3529] c_dd[3530] c_dd[3531] c_dd[3532] c_dd[3533] c_dd[3534] c_dd[3535] c_dd[3536] c_dd[3537] c_dd[3538] c_dd[3539] c_dd[3540] c_dd[3541] c_dd[3542] c_dd[3543] c_dd[3544] c_dd[3545] c_dd[3546] c_dd[3547] c_dd[3548] c_dd[3549] c_dd[3550] c_dd[3551] c_dd[3552] c_dd[3553] c_dd[3554] c_dd[3555] c_dd[3556] c_dd[3557] c_dd[3558] c_dd[3559] c_dd[3560] c_dd[3561] c_dd[3562] c_dd[3563] c_dd[3564] c_dd[3565] c_dd[3566] c_dd[3567] c_dd[3568] c_dd[3569] c_dd[3570] c_dd[3571] c_dd[3572] c_dd[3573] c_dd[3574] c_dd[3575] c_dd[3576] c_dd[3577] c_dd[3578] c_dd[3579] c_dd[3580] c_dd[3581] c_dd[3582] c_dd[3583] c_dd[3584] c_dd[3585] c_dd[3586] c_dd[3587] c_dd[3588] c_dd[3589] c_dd[3590] c_dd[3591] c_dd[3592] c_dd[3593] c_dd[3594] c_dd[3595] c_dd[3596] c_dd[3597] c_dd[3598] c_dd[3599] c_dd[3600] c_dd[3601] c_dd[3602] c_dd[3603] c_dd[3604] c_dd[3605] c_dd[3606] c_dd[3607] c_dd[3608] c_dd[3609] c_dd[3610] c_dd[3611] c_dd[3612] c_dd[3613] c_dd[3614] c_dd[3615] c_dd[3616] c_dd[3617] c_dd[3618] c_dd[3619] c_dd[3620] c_dd[3621] c_dd[3622] c_dd[3623] c_dd[3624] c_dd[3625] c_dd[3626] c_dd[3627] c_dd[3628] c_dd[3629] c_dd[3630] c_dd[3631] c_dd[3632] c_dd[3633] c_dd[3634] c_dd[3635] c_dd[3636] c_dd[3637] c_dd[3638] c_dd[3639] c_dd[3640] c_dd[3641] c_dd[3642] c_dd[3643] c_dd[3644] c_dd[3645] c_dd[3646] c_dd[3647] c_dd[3648] c_dd[3649] c_dd[3650] c_dd[3651] c_dd[3652] c_dd[3653] c_dd[3654] c_dd[3655] c_dd[3656] c_dd[3657] c_dd[3658] c_dd[3659] c_dd[3660] c_dd[3661] c_dd[3662] c_dd[3663] c_dd[3664] c_dd[3665] c_dd[3666] c_dd[3667] c_dd[3668] c_dd[3669] c_dd[3670] c_dd[3671] c_dd[3672] c_dd[3673] c_dd[3674] c_dd[3675] c_dd[3676] c_dd[3677] c_dd[3678] c_dd[3679] c_dd[3680] c_dd[3681] c_dd[3682] c_dd[3683] c_dd[3684] c_dd[3685] c_dd[3686] c_dd[3687] c_dd[3688] c_dd[3689] c_dd[3690] c_dd[3691] c_dd[3692] c_dd[3693] c_dd[3694] c_dd[3695] c_dd[3696] c_dd[3697] c_dd[3698] c_dd[3699] c_dd[3700] c_dd[3701] c_dd[3702] c_dd[3703] c_dd[3704] c_dd[3705] c_dd[3706] c_dd[3707] c_dd[3708] c_dd[3709] c_dd[3710] c_dd[3711] c_dd[3712] c_dd[3713] c_dd[3714] c_dd[3715] c_dd[3716] c_dd[3717] c_dd[3718] c_dd[3719] c_dd[3720] c_dd[3721] c_dd[3722] c_dd[3723] c_dd[3724] c_dd[3725] c_dd[3726] c_dd[3727] c_dd[3728] c_dd[3729] c_dd[3730] c_dd[3731] c_dd[3732] c_dd[3733] c_dd[3734] c_dd[3735] c_dd[3736] c_dd[3737] c_dd[3738] c_dd[3739] c_dd[3740] c_dd[3741] c_dd[3742] c_dd[3743] c_dd[3744] c_dd[3745] c_dd[3746] c_dd[3747] c_dd[3748] c_dd[3749] c_dd[3750] c_dd[3751] c_dd[3752] c_dd[3753] c_dd[3754] c_dd[3755] c_dd[3756] c_dd[3757] c_dd[3758] c_dd[3759] c_dd[3760] c_dd[3761] c_dd[3762] c_dd[3763] c_dd[3764] c_dd[3765] c_dd[3766] c_dd[3767] c_dd[3768] c_dd[3769] c_dd[3770] c_dd[3771] c_dd[3772] c_dd[3773] c_dd[3774] c_dd[3775] c_dd[3776] c_dd[3777] c_dd[3778] c_dd[3779] c_dd[3780] c_dd[3781] c_dd[3782] c_dd[3783] c_dd[3784] c_dd[3785] c_dd[3786] c_dd[3787] c_dd[3788] c_dd[3789] c_dd[3790] c_dd[3791] c_dd[3792] c_dd[3793] c_dd[3794] c_dd[3795] c_dd[3796] c_dd[3797] c_dd[3798] c_dd[3799] c_dd[3800] c_dd[3801] c_dd[3802] c_dd[3803] c_dd[3804] c_dd[3805] c_dd[3806] c_dd[3807] c_dd[3808] c_dd[3809] c_dd[3810] c_dd[3811] c_dd[3812] c_dd[3813] c_dd[3814] c_dd[3815] c_dd[3816] c_dd[3817] c_dd[3818] c_dd[3819] c_dd[3820] c_dd[3821] c_dd[3822] c_dd[3823] c_dd[3824] c_dd[3825] c_dd[3826] c_dd[3827] c_dd[3828] c_dd[3829] c_dd[3830] c_dd[3831] c_dd[3832] c_dd[3833] c_dd[3834] c_dd[3835] c_dd[3836] c_dd[3837] c_dd[3838] c_dd[3839] c_dd[3840] c_dd[3841] c_dd[3842] c_dd[3843] c_dd[3844] c_dd[3845] c_dd[3846] c_dd[3847] c_dd[3848] c_dd[3849] c_dd[3850] c_dd[3851] c_dd[3852] c_dd[3853] c_dd[3854] c_dd[3855] c_dd[3856] c_dd[3857] c_dd[3858] c_dd[3859] c_dd[3860] c_dd[3861] c_dd[3862] c_dd[3863] c_dd[3864] c_dd[3865] c_dd[3866] c_dd[3867] c_dd[3868] c_dd[3869] c_dd[3870] c_dd[3871] c_dd[3872] c_dd[3873] c_dd[3874] c_dd[3875] c_dd[3876] c_dd[3877] c_dd[3878] c_dd[3879] c_dd[3880] c_dd[3881] c_dd[3882] c_dd[3883] c_dd[3884] c_dd[3885] c_dd[3886] c_dd[3887] c_dd[3888] c_dd[3889] c_dd[3890] c_dd[3891] c_dd[3892] c_dd[3893] c_dd[3894] c_dd[3895] c_dd[3896] c_dd[3897] c_dd[3898] c_dd[3899] c_dd[3900] c_dd[3901] c_dd[3902] c_dd[3903] c_dd[3904] c_dd[3905] c_dd[3906] c_dd[3907] c_dd[3908] c_dd[3909] c_dd[3910] c_dd[3911] c_dd[3912] c_dd[3913] c_dd[3914] c_dd[3915] c_dd[3916] c_dd[3917] c_dd[3918] c_dd[3919] c_dd[3920] c_dd[3921] c_dd[3922] c_dd[3923] c_dd[3924] c_dd[3925] c_dd[3926] c_dd[3927] c_dd[3928] c_dd[3929] c_dd[3930] c_dd[3931] c_dd[3932] c_dd[3933] c_dd[3934] c_dd[3935] c_dd[3936] c_dd[3937] c_dd[3938] c_dd[3939] c_dd[3940] c_dd[3941] c_dd[3942] c_dd[3943] c_dd[3944] c_dd[3945] c_dd[3946] c_dd[3947] c_dd[3948] c_dd[3949] c_dd[3950] c_dd[3951] c_dd[3952] c_dd[3953] c_dd[3954] c_dd[3955] c_dd[3956] c_dd[3957] c_dd[3958] c_dd[3959] c_dd[3960] c_dd[3961] c_dd[3962] c_dd[3963] c_dd[3964] c_dd[3965] c_dd[3966] c_dd[3967] c_dd[3968] c_dd[3969] c_dd[3970] c_dd[3971] c_dd[3972] c_dd[3973] c_dd[3974] c_dd[3975] c_dd[3976] c_dd[3977] c_dd[3978] c_dd[3979] c_dd[3980] c_dd[3981] c_dd[3982] c_dd[3983] c_dd[3984] c_dd[3985] c_dd[3986] c_dd[3987] c_dd[3988] c_dd[3989] c_dd[3990] c_dd[3991] c_dd[3992] c_dd[3993] c_dd[3994] c_dd[3995] c_dd[3996] c_dd[3997] c_dd[3998] c_dd[3999] c_dd[4000] c_dd[4001] c_dd[4002] c_dd[4003] c_dd[4004] c_dd[4005] c_dd[4006] c_dd[4007] c_dd[4008] c_dd[4009] c_dd[4010] c_dd[4011] c_dd[4012] c_dd[4013] c_dd[4014] c_dd[4015] c_dd[4016] c_dd[4017] c_dd[4018] c_dd[4019] c_dd[4020] c_dd[4021] c_dd[4022] c_dd[4023] c_dd[4024] c_dd[4025] c_dd[4026] c_dd[4027] c_dd[4028] c_dd[4029] c_dd[4030] c_dd[4031] c_dd[4032] c_dd[4033] c_dd[4034] c_dd[4035] c_dd[4036] c_dd[4037] c_dd[4038] c_dd[4039] c_dd[4040] c_dd[4041] c_dd[4042] c_dd[4043] c_dd[4044] c_dd[4045] c_dd[4046] c_dd[4047] c_dd[4048] c_dd[4049] c_dd[4050] c_dd[4051] c_dd[4052] c_dd[4053] c_dd[4054] c_dd[4055] c_dd[4056] c_dd[4057] c_dd[4058] c_dd[4059] c_dd[4060] c_dd[4061] c_dd[4062] c_dd[4063] c_dd[4064] c_dd[4065] c_dd[4066] c_dd[4067] c_dd[4068] c_dd[4069] c_dd[4070] c_dd[4071] c_dd[4072] c_dd[4073] c_dd[4074] c_dd[4075] c_dd[4076] c_dd[4077] c_dd[4078] c_dd[4079] c_dd[4080] c_dd[4081] c_dd[4082] c_dd[4083] c_dd[4084] c_dd[4085] c_dd[4086] c_dd[4087] c_dd[4088] c_dd[4089] c_dd[4090] c_dd[4091] c_dd[4092] c_dd[4093] c_dd[4094] c_dd[4095] c_dd[4096] c_dd[4097] c_dd[4098] c_dd[4099] c_dd[4100] c_dd[4101] c_dd[4102] c_dd[4103] c_dd[4104] c_dd[4105] c_dd[4106] c_dd[4107] c_dd[4108] c_dd[4109] c_dd[4110] c_dd[4111] c_dd[4112] c_dd[4113] c_dd[4114] c_dd[4115] c_dd[4116] c_dd[4117] c_dd[4118] c_dd[4119] c_dd[4120] c_dd[4121] c_dd[4122] c_dd[4123] c_dd[4124] c_dd[4125] c_dd[4126] c_dd[4127] c_dd[4128] c_dd[4129] c_dd[4130] c_dd[4131] c_dd[4132] c_dd[4133] c_dd[4134] c_dd[4135] c_dd[4136] c_dd[4137] c_dd[4138] c_dd[4139] c_dd[4140] c_dd[4141] c_dd[4142] c_dd[4143] c_dd[4144] c_dd[4145] c_dd[4146] c_dd[4147] c_dd[4148] c_dd[4149] c_dd[4150] c_dd[4151] c_dd[4152] c_dd[4153] c_dd[4154] c_dd[4155] c_dd[4156] c_dd[4157] c_dd[4158] c_dd[4159] c_dd[4160] c_dd[4161] c_dd[4162] c_dd[4163] c_dd[4164] c_dd[4165] c_dd[4166] c_dd[4167] c_dd[4168] c_dd[4169] c_dd[4170] c_dd[4171] c_dd[4172] c_dd[4173] c_dd[4174] c_dd[4175] c_dd[4176] c_dd[4177] c_dd[4178] c_dd[4179] c_dd[4180] c_dd[4181] c_dd[4182] c_dd[4183] c_dd[4184] c_dd[4185] c_dd[4186] c_dd[4187] c_dd[4188] c_dd[4189] c_dd[4190] c_dd[4191] c_dd[4192] c_dd[4193] c_dd[4194] c_dd[4195] c_dd[4196] c_dd[4197] c_dd[4198] c_dd[4199] c_dd[4200] c_dd[4201] c_dd[4202] c_dd[4203] c_dd[4204] c_dd[4205] c_dd[4206] c_dd[4207] c_dd[4208] c_dd[4209] c_dd[4210] c_dd[4211] c_dd[4212] c_dd[4213] c_dd[4214] c_dd[4215] c_dd[4216] c_dd[4217] c_dd[4218] c_dd[4219] c_dd[4220] c_dd[4221] c_dd[4222] c_dd[4223] c_dd[4224] c_dd[4225] c_dd[4226] c_dd[4227] c_dd[4228] c_dd[4229] c_dd[4230] c_dd[4231] c_dd[4232] c_dd[4233] c_dd[4234] c_dd[4235] c_dd[4236] c_dd[4237] c_dd[4238] c_dd[4239] c_dd[4240] c_dd[4241] c_dd[4242] c_dd[4243] c_dd[4244] c_dd[4245] c_dd[4246] c_dd[4247] c_dd[4248] c_dd[4249] c_dd[4250] c_dd[4251] c_dd[4252] c_dd[4253] c_dd[4254] c_dd[4255] c_dd[4256] c_dd[4257] c_dd[4258] c_dd[4259] c_dd[4260] c_dd[4261] c_dd[4262] c_dd[4263] c_dd[4264] c_dd[4265] c_dd[4266] c_dd[4267] c_dd[4268] c_dd[4269] c_dd[4270] c_dd[4271] c_dd[4272] c_dd[4273] c_dd[4274] c_dd[4275] c_dd[4276] c_dd[4277] c_dd[4278] c_dd[4279] c_dd[4280] c_dd[4281] c_dd[4282] c_dd[4283] c_dd[4284] c_dd[4285] c_dd[4286] c_dd[4287] c_dd[4288] c_dd[4289] c_dd[4290] c_dd[4291] c_dd[4292] c_dd[4293] c_dd[4294] c_dd[4295] c_dd[4296] c_dd[4297] c_dd[4298] c_dd[4299] c_dd[4300] c_dd[4301] c_dd[4302] c_dd[4303] c_dd[4304] c_dd[4305] c_dd[4306] c_dd[4307] c_dd[4308] c_dd[4309] c_dd[4310] c_dd[4311] c_dd[4312] c_dd[4313] c_dd[4314] c_dd[4315] c_dd[4316] c_dd[4317] c_dd[4318] c_dd[4319] c_dd[4320] c_dd[4321] c_dd[4322] c_dd[4323] c_dd[4324] c_dd[4325] c_dd[4326] c_dd[4327] c_dd[4328] c_dd[4329] c_dd[4330] c_dd[4331] c_dd[4332] c_dd[4333] c_dd[4334] c_dd[4335] c_dd[4336] c_dd[4337] c_dd[4338] c_dd[4339] c_dd[4340] c_dd[4341] c_dd[4342] c_dd[4343] c_dd[4344] c_dd[4345] c_dd[4346] c_dd[4347] c_dd[4348] c_dd[4349] c_dd[4350] c_dd[4351] c_dd[4352] c_dd[4353] c_dd[4354] c_dd[4355] c_dd[4356] c_dd[4357] c_dd[4358] c_dd[4359] c_dd[4360] c_dd[4361] c_dd[4362] c_dd[4363] c_dd[4364] c_dd[4365] c_dd[4366] c_dd[4367] c_dd[4368] c_dd[4369] c_dd[4370] c_dd[4371] c_dd[4372] c_dd[4373] c_dd[4374] c_dd[4375] c_dd[4376] c_dd[4377] c_dd[4378] c_dd[4379] c_dd[4380] c_dd[4381] c_dd[4382] c_dd[4383] c_dd[4384] c_dd[4385] c_dd[4386] c_dd[4387] c_dd[4388] c_dd[4389] c_dd[4390] c_dd[4391] c_dd[4392] c_dd[4393] c_dd[4394] c_dd[4395] c_dd[4396] c_dd[4397] c_dd[4398] c_dd[4399] c_dd[4400] c_dd[4401] c_dd[4402] c_dd[4403] c_dd[4404] c_dd[4405] c_dd[4406] c_dd[4407] c_dd[4408] c_dd[4409] c_dd[4410] c_dd[4411] c_dd[4412] c_dd[4413] c_dd[4414] c_dd[4415] c_dd[4416] c_dd[4417] c_dd[4418] c_dd[4419] c_dd[4420] c_dd[4421] c_dd[4422] c_dd[4423] c_dd[4424] c_dd[4425] c_dd[4426] c_dd[4427] c_dd[4428] c_dd[4429] c_dd[4430] c_dd[4431] c_dd[4432] c_dd[4433] c_dd[4434] c_dd[4435] c_dd[4436] c_dd[4437] c_dd[4438] c_dd[4439] c_dd[4440] c_dd[4441] c_dd[4442] c_dd[4443] c_dd[4444] c_dd[4445] c_dd[4446] c_dd[4447] c_dd[4448] c_dd[4449] c_dd[4450] c_dd[4451] c_dd[4452] c_dd[4453] c_dd[4454] c_dd[4455] c_dd[4456] c_dd[4457] c_dd[4458] c_dd[4459] c_dd[4460] c_dd[4461] c_dd[4462] c_dd[4463] c_dd[4464] c_dd[4465] c_dd[4466] c_dd[4467] c_dd[4468] c_dd[4469] c_dd[4470] c_dd[4471] c_dd[4472] c_dd[4473] c_dd[4474] c_dd[4475] c_dd[4476] c_dd[4477] c_dd[4478] c_dd[4479] c_dd[4480] c_dd[4481] c_dd[4482] c_dd[4483] c_dd[4484] c_dd[4485] c_dd[4486] c_dd[4487] c_dd[4488] c_dd[4489] c_dd[4490] c_dd[4491] c_dd[4492] c_dd[4493] c_dd[4494] c_dd[4495] c_dd[4496] c_dd[4497] c_dd[4498] c_dd[4499] c_dd[4500] c_dd[4501] c_dd[4502] c_dd[4503] c_dd[4504] c_dd[4505] c_dd[4506] c_dd[4507] c_dd[4508] c_dd[4509] c_dd[4510] c_dd[4511] c_dd[4512] c_dd[4513] c_dd[4514] c_dd[4515] c_dd[4516] c_dd[4517] c_dd[4518] c_dd[4519] c_dd[4520] c_dd[4521] c_dd[4522] c_dd[4523] c_dd[4524] c_dd[4525] c_dd[4526] c_dd[4527] c_dd[4528] c_dd[4529] c_dd[4530] c_dd[4531] c_dd[4532] c_dd[4533] c_dd[4534] c_dd[4535] c_dd[4536] c_dd[4537] c_dd[4538] c_dd[4539] c_dd[4540] c_dd[4541] c_dd[4542] c_dd[4543] c_dd[4544] c_dd[4545] c_dd[4546] c_dd[4547] c_dd[4548] c_dd[4549] c_dd[4550] c_dd[4551] c_dd[4552] c_dd[4553] c_dd[4554] c_dd[4555] c_dd[4556] c_dd[4557] c_dd[4558] c_dd[4559] c_dd[4560] c_dd[4561] c_dd[4562] c_dd[4563] c_dd[4564] c_dd[4565] c_dd[4566] c_dd[4567] c_dd[4568] c_dd[4569] c_dd[4570] c_dd[4571] c_dd[4572] c_dd[4573] c_dd[4574] c_dd[4575] c_dd[4576] c_dd[4577] c_dd[4578] c_dd[4579] c_dd[4580] c_dd[4581] c_dd[4582] c_dd[4583] c_dd[4584] c_dd[4585] c_dd[4586] c_dd[4587] c_dd[4588] c_dd[4589] c_dd[4590] c_dd[4591] c_dd[4592] c_dd[4593] c_dd[4594] c_dd[4595] c_dd[4596] c_dd[4597] c_dd[4598] c_dd[4599] c_dd[4600] c_dd[4601] c_dd[4602] c_dd[4603] c_dd[4604] c_dd[4605] c_dd[4606] c_dd[4607] c_dd[4608] c_dd[4609] c_dd[4610] c_dd[4611] c_dd[4612] c_dd[4613] c_dd[4614] c_dd[4615] c_dd[4616] c_dd[4617] c_dd[4618] c_dd[4619] c_dd[4620] c_dd[4621] c_dd[4622] c_dd[4623] c_dd[4624] c_dd[4625] c_dd[4626] c_dd[4627] c_dd[4628] c_dd[4629] c_dd[4630] c_dd[4631] c_dd[4632] c_dd[4633] c_dd[4634] c_dd[4635] c_dd[4636] c_dd[4637] c_dd[4638] c_dd[4639] c_dd[4640] c_dd[4641] c_dd[4642] c_dd[4643] c_dd[4644] c_dd[4645] c_dd[4646] c_dd[4647] c_dd[4648] c_dd[4649] c_dd[4650] c_dd[4651] c_dd[4652] c_dd[4653] c_dd[4654] c_dd[4655] c_dd[4656] c_dd[4657] c_dd[4658] c_dd[4659] c_dd[4660] c_dd[4661] c_dd[4662] c_dd[4663] c_dd[4664] c_dd[4665] c_dd[4666] c_dd[4667] c_dd[4668] c_dd[4669] c_dd[4670] c_dd[4671] c_dd[4672] c_dd[4673] c_dd[4674] c_dd[4675] c_dd[4676] c_dd[4677] c_dd[4678] c_dd[4679] c_dd[4680] c_dd[4681] c_dd[4682] c_dd[4683] c_dd[4684] c_dd[4685] c_dd[4686] c_dd[4687] c_dd[4688] c_dd[4689] c_dd[4690] c_dd[4691] c_dd[4692] c_dd[4693] c_dd[4694] c_dd[4695] c_dd[4696] c_dd[4697] c_dd[4698] c_dd[4699] c_dd[4700] c_dd[4701] c_dd[4702] c_dd[4703] c_dd[4704] c_dd[4705] c_dd[4706] c_dd[4707] c_dd[4708] c_dd[4709] c_dd[4710] c_dd[4711] c_dd[4712] c_dd[4713] c_dd[4714] c_dd[4715] c_dd[4716] c_dd[4717] c_dd[4718] c_dd[4719] c_dd[4720] c_dd[4721] c_dd[4722] c_dd[4723] c_dd[4724] c_dd[4725] c_dd[4726] c_dd[4727] c_dd[4728] c_dd[4729] c_dd[4730] c_dd[4731] c_dd[4732] c_dd[4733] c_dd[4734] c_dd[4735] c_dd[4736] c_dd[4737] c_dd[4738] c_dd[4739] c_dd[4740] c_dd[4741] c_dd[4742] c_dd[4743] c_dd[4744] c_dd[4745] c_dd[4746] c_dd[4747] c_dd[4748] c_dd[4749] c_dd[4750] c_dd[4751] c_dd[4752] c_dd[4753] c_dd[4754] c_dd[4755] c_dd[4756] c_dd[4757] c_dd[4758] c_dd[4759] c_dd[4760] c_dd[4761] c_dd[4762] c_dd[4763] c_dd[4764] c_dd[4765] c_dd[4766] c_dd[4767] c_dd[4768] c_dd[4769] c_dd[4770] c_dd[4771] c_dd[4772] c_dd[4773] c_dd[4774] c_dd[4775] c_dd[4776] c_dd[4777] c_dd[4778] c_dd[4779] c_dd[4780] c_dd[4781] c_dd[4782] c_dd[4783] c_dd[4784] c_dd[4785] c_dd[4786] c_dd[4787] c_dd[4788] c_dd[4789] c_dd[4790] c_dd[4791] c_dd[4792] c_dd[4793] c_dd[4794] c_dd[4795] c_dd[4796] c_dd[4797] c_dd[4798] c_dd[4799] c_dd[4800] c_dd[4801] c_dd[4802] c_dd[4803] c_dd[4804] c_dd[4805] c_dd[4806] c_dd[4807] c_dd[4808] c_dd[4809] c_dd[4810] c_dd[4811] c_dd[4812] c_dd[4813] c_dd[4814] c_dd[4815] c_dd[4816] c_dd[4817] c_dd[4818] c_dd[4819] c_dd[4820] c_dd[4821] c_dd[4822] c_dd[4823] c_dd[4824] c_dd[4825] c_dd[4826] c_dd[4827] c_dd[4828] c_dd[4829] c_dd[4830] c_dd[4831] c_dd[4832] c_dd[4833] c_dd[4834] c_dd[4835] c_dd[4836] c_dd[4837] c_dd[4838] c_dd[4839] c_dd[4840] c_dd[4841] c_dd[4842] c_dd[4843] c_dd[4844] c_dd[4845] c_dd[4846] c_dd[4847] c_dd[4848] c_dd[4849] c_dd[4850] c_dd[4851] c_dd[4852] c_dd[4853] c_dd[4854] c_dd[4855] c_dd[4856] c_dd[4857] c_dd[4858] c_dd[4859] c_dd[4860] c_dd[4861] c_dd[4862] c_dd[4863] c_dd[4864] c_dd[4865] c_dd[4866] c_dd[4867] c_dd[4868] c_dd[4869] c_dd[4870] c_dd[4871] c_dd[4872] c_dd[4873] c_dd[4874] c_dd[4875] c_dd[4876] c_dd[4877] c_dd[4878] c_dd[4879] c_dd[4880] c_dd[4881] c_dd[4882] c_dd[4883] c_dd[4884] c_dd[4885] c_dd[4886] c_dd[4887] c_dd[4888] c_dd[4889] c_dd[4890] c_dd[4891] c_dd[4892] c_dd[4893] c_dd[4894] c_dd[4895] c_dd[4896] c_dd[4897] c_dd[4898] c_dd[4899] c_dd[4900] c_dd[4901] c_dd[4902] c_dd[4903] c_dd[4904] c_dd[4905] c_dd[4906] c_dd[4907] c_dd[4908] c_dd[4909] c_dd[4910] c_dd[4911] c_dd[4912] c_dd[4913] c_dd[4914] c_dd[4915] c_dd[4916] c_dd[4917] c_dd[4918] c_dd[4919] c_dd[4920] c_dd[4921] c_dd[4922] c_dd[4923] c_dd[4924] c_dd[4925] c_dd[4926] c_dd[4927] c_dd[4928] c_dd[4929] c_dd[4930] c_dd[4931] c_dd[4932] c_dd[4933] c_dd[4934] c_dd[4935] c_dd[4936] c_dd[4937] c_dd[4938] c_dd[4939] c_dd[4940] c_dd[4941] c_dd[4942] c_dd[4943] c_dd[4944] c_dd[4945] c_dd[4946] c_dd[4947] c_dd[4948] c_dd[4949] c_dd[4950] c_dd[4951] c_dd[4952] c_dd[4953] c_dd[4954] c_dd[4955] c_dd[4956] c_dd[4957] c_dd[4958] c_dd[4959] c_dd[4960] c_dd[4961] c_dd[4962] c_dd[4963] c_dd[4964] c_dd[4965] c_dd[4966] c_dd[4967] c_dd[4968] c_dd[4969] c_dd[4970] c_dd[4971] c_dd[4972] c_dd[4973] c_dd[4974] c_dd[4975] c_dd[4976] c_dd[4977] c_dd[4978] c_dd[4979] c_dd[4980] c_dd[4981] c_dd[4982] c_dd[4983] c_dd[4984] c_dd[4985] c_dd[4986] c_dd[4987] c_dd[4988] c_dd[4989] c_dd[4990] c_dd[4991] c_dd[4992] c_dd[4993] c_dd[4994] c_dd[4995] c_dd[4996] c_dd[4997] c_dd[4998] c_dd[4999] c_dd[5000] c_dd[5001] c_dd[5002] c_dd[5003] c_dd[5004] c_dd[5005] c_dd[5006] c_dd[5007] c_dd[5008] c_dd[5009] c_dd[5010] c_dd[5011] c_dd[5012] c_dd[5013] c_dd[5014] c_dd[5015] c_dd[5016] c_dd[5017] c_dd[5018] c_dd[5019] c_dd[5020] c_dd[5021] c_dd[5022] c_dd[5023] c_dd[5024] c_dd[5025] c_dd[5026] c_dd[5027] c_dd[5028] c_dd[5029] c_dd[5030] c_dd[5031] c_dd[5032] c_dd[5033] c_dd[5034] c_dd[5035] c_dd[5036] c_dd[5037] c_dd[5038] c_dd[5039] c_dd[5040] c_dd[5041] c_dd[5042] c_dd[5043] c_dd[5044] c_dd[5045] c_dd[5046] c_dd[5047] c_dd[5048] c_dd[5049] c_dd[5050] c_dd[5051] c_dd[5052] c_dd[5053] c_dd[5054] c_dd[5055] c_dd[5056] c_dd[5057] c_dd[5058] c_dd[5059] c_dd[5060] c_dd[5061] c_dd[5062] c_dd[5063] c_dd[5064] c_dd[5065] c_dd[5066] c_dd[5067] c_dd[5068] c_dd[5069] c_dd[5070] c_dd[5071] c_dd[5072] c_dd[5073] c_dd[5074] c_dd[5075] c_dd[5076] c_dd[5077] c_dd[5078] c_dd[5079] c_dd[5080] c_dd[5081] c_dd[5082] c_dd[5083] c_dd[5084] c_dd[5085] c_dd[5086] c_dd[5087] c_dd[5088] c_dd[5089] c_dd[5090] c_dd[5091] c_dd[5092] c_dd[5093] c_dd[5094] c_dd[5095] c_dd[5096] c_dd[5097] c_dd[5098] c_dd[5099] c_dd[5100] c_dd[5101] c_dd[5102] c_dd[5103] c_dd[5104] c_dd[5105] c_dd[5106] c_dd[5107] c_dd[5108] c_dd[5109] c_dd[5110] c_dd[5111] c_dd[5112] c_dd[5113] c_dd[5114] c_dd[5115] c_dd[5116] c_dd[5117] c_dd[5118] c_dd[5119] c_dd[5120] c_dd[5121] c_dd[5122] c_dd[5123] c_dd[5124] c_dd[5125] c_dd[5126] c_dd[5127] c_dd[5128] c_dd[5129] c_dd[5130] c_dd[5131] c_dd[5132] c_dd[5133] c_dd[5134] c_dd[5135] c_dd[5136] c_dd[5137] c_dd[5138] c_dd[5139] c_dd[5140] c_dd[5141] c_dd[5142] c_dd[5143] c_dd[5144] c_dd[5145] c_dd[5146] c_dd[5147] c_dd[5148] c_dd[5149] c_dd[5150] c_dd[5151] c_dd[5152] c_dd[5153] c_dd[5154] c_dd[5155] c_dd[5156] c_dd[5157] c_dd[5158] c_dd[5159] c_dd[5160] c_dd[5161] c_dd[5162] c_dd[5163] c_dd[5164] c_dd[5165] c_dd[5166] c_dd[5167] c_dd[5168] c_dd[5169] c_dd[5170] c_dd[5171] c_dd[5172] c_dd[5173] c_dd[5174] c_dd[5175] c_dd[5176] c_dd[5177] c_dd[5178] c_dd[5179] c_dd[5180] c_dd[5181] c_dd[5182] c_dd[5183] c_dd[5184] c_dd[5185] c_dd[5186] c_dd[5187] c_dd[5188] c_dd[5189] c_dd[5190] c_dd[5191] c_dd[5192] c_dd[5193] c_dd[5194] c_dd[5195] c_dd[5196] c_dd[5197] c_dd[5198] c_dd[5199] c_dd[5200] c_dd[5201] c_dd[5202] c_dd[5203] c_dd[5204] c_dd[5205] c_dd[5206] c_dd[5207] c_dd[5208] c_dd[5209] c_dd[5210] c_dd[5211] c_dd[5212] c_dd[5213] c_dd[5214] c_dd[5215] c_dd[5216] c_dd[5217] c_dd[5218] c_dd[5219] c_dd[5220] c_dd[5221] c_dd[5222] c_dd[5223] c_dd[5224] c_dd[5225] c_dd[5226] c_dd[5227] c_dd[5228] c_dd[5229] c_dd[5230] c_dd[5231] c_dd[5232] c_dd[5233] c_dd[5234] c_dd[5235] c_dd[5236] c_dd[5237] c_dd[5238] c_dd[5239] c_dd[5240] c_dd[5241] c_dd[5242] c_dd[5243] c_dd[5244] c_dd[5245] c_dd[5246] c_dd[5247] c_dd[5248] c_dd[5249] c_dd[5250] c_dd[5251] c_dd[5252] c_dd[5253] c_dd[5254] c_dd[5255] c_dd[5256] c_dd[5257] c_dd[5258] c_dd[5259] c_dd[5260] c_dd[5261] c_dd[5262] c_dd[5263] c_dd[5264] c_dd[5265] c_dd[5266] c_dd[5267] c_dd[5268] c_dd[5269] c_dd[5270] c_dd[5271] c_dd[5272] c_dd[5273] c_dd[5274] c_dd[5275] c_dd[5276] c_dd[5277] c_dd[5278] c_dd[5279] c_dd[5280] c_dd[5281] c_dd[5282] c_dd[5283] c_dd[5284] c_dd[5285] c_dd[5286] c_dd[5287] c_dd[5288] c_dd[5289] c_dd[5290] c_dd[5291] c_dd[5292] c_dd[5293] c_dd[5294] c_dd[5295] c_dd[5296] c_dd[5297] c_dd[5298] c_dd[5299] c_dd[5300] c_dd[5301] c_dd[5302] c_dd[5303] c_dd[5304] c_dd[5305] c_dd[5306] c_dd[5307] c_dd[5308] c_dd[5309] c_dd[5310] c_dd[5311] c_dd[5312] c_dd[5313] c_dd[5314] c_dd[5315] c_dd[5316] c_dd[5317] c_dd[5318] c_dd[5319] c_dd[5320] c_dd[5321] c_dd[5322] c_dd[5323] c_dd[5324] c_dd[5325] c_dd[5326] c_dd[5327] c_dd[5328] c_dd[5329] c_dd[5330] c_dd[5331] c_dd[5332] c_dd[5333] c_dd[5334] c_dd[5335] c_dd[5336] c_dd[5337] c_dd[5338] c_dd[5339] c_dd[5340] c_dd[5341] c_dd[5342] c_dd[5343] c_dd[5344] c_dd[5345] c_dd[5346] c_dd[5347] c_dd[5348] c_dd[5349] c_dd[5350] c_dd[5351] c_dd[5352] c_dd[5353] c_dd[5354] c_dd[5355] c_dd[5356] c_dd[5357] c_dd[5358] c_dd[5359] c_dd[5360] c_dd[5361] c_dd[5362] c_dd[5363] c_dd[5364] c_dd[5365] c_dd[5366] c_dd[5367] c_dd[5368] c_dd[5369] c_dd[5370] c_dd[5371] c_dd[5372] c_dd[5373] c_dd[5374] c_dd[5375] c_dd[5376] c_dd[5377] c_dd[5378] c_dd[5379] c_dd[5380] c_dd[5381] c_dd[5382] c_dd[5383] c_dd[5384] c_dd[5385] c_dd[5386] c_dd[5387] c_dd[5388] c_dd[5389] c_dd[5390] c_dd[5391] c_dd[5392] c_dd[5393] c_dd[5394] c_dd[5395] c_dd[5396] c_dd[5397] c_dd[5398] c_dd[5399] c_dd[5400] c_dd[5401] c_dd[5402] c_dd[5403] c_dd[5404] c_dd[5405] c_dd[5406] c_dd[5407] c_dd[5408] c_dd[5409] c_dd[5410] c_dd[5411] c_dd[5412] c_dd[5413] c_dd[5414] c_dd[5415] c_dd[5416] c_dd[5417] c_dd[5418] c_dd[5419] c_dd[5420] c_dd[5421] c_dd[5422] c_dd[5423] c_dd[5424] c_dd[5425] c_dd[5426] c_dd[5427] c_dd[5428] c_dd[5429] c_dd[5430] c_dd[5431] c_dd[5432] c_dd[5433] c_dd[5434] c_dd[5435] c_dd[5436] c_dd[5437] c_dd[5438] c_dd[5439] c_dd[5440] c_dd[5441] c_dd[5442] c_dd[5443] c_dd[5444] c_dd[5445] c_dd[5446] c_dd[5447] c_dd[5448] c_dd[5449] c_dd[5450] c_dd[5451] c_dd[5452] c_dd[5453] c_dd[5454] c_dd[5455] c_dd[5456] c_dd[5457] c_dd[5458] c_dd[5459] c_dd[5460] c_dd[5461] c_dd[5462] c_dd[5463] c_dd[5464] c_dd[5465] c_dd[5466] c_dd[5467] c_dd[5468] c_dd[5469] c_dd[5470] c_dd[5471] c_dd[5472] c_dd[5473] c_dd[5474] c_dd[5475] c_dd[5476] c_dd[5477] c_dd[5478] c_dd[5479] c_dd[5480] c_dd[5481] c_dd[5482] c_dd[5483] c_dd[5484] c_dd[5485] c_dd[5486] c_dd[5487] c_dd[5488] c_dd[5489] c_dd[5490] c_dd[5491] c_dd[5492] c_dd[5493] c_dd[5494] c_dd[5495] c_dd[5496] c_dd[5497] c_dd[5498] c_dd[5499] c_dd[5500] c_dd[5501] c_dd[5502] c_dd[5503] c_dd[5504] c_dd[5505] c_dd[5506] c_dd[5507] c_dd[5508] c_dd[5509] c_dd[5510] c_dd[5511] c_dd[5512] c_dd[5513] c_dd[5514] c_dd[5515] c_dd[5516] c_dd[5517] c_dd[5518] c_dd[5519] c_dd[5520] c_dd[5521] c_dd[5522] c_dd[5523] c_dd[5524] c_dd[5525] c_dd[5526] c_dd[5527] c_dd[5528] c_dd[5529] c_dd[5530] c_dd[5531] c_dd[5532] c_dd[5533] c_dd[5534] c_dd[5535] c_dd[5536] c_dd[5537] c_dd[5538] c_dd[5539] c_dd[5540] c_dd[5541] c_dd[5542] c_dd[5543] c_dd[5544] c_dd[5545] c_dd[5546] c_dd[5547] c_dd[5548] c_dd[5549] c_dd[5550] c_dd[5551] c_dd[5552] c_dd[5553] c_dd[5554] c_dd[5555] c_dd[5556] c_dd[5557] c_dd[5558] c_dd[5559] c_dd[5560] c_dd[5561] c_dd[5562] c_dd[5563] c_dd[5564] c_dd[5565] c_dd[5566] c_dd[5567] c_dd[5568] c_dd[5569] c_dd[5570] c_dd[5571] c_dd[5572] c_dd[5573] c_dd[5574] c_dd[5575] c_dd[5576] c_dd[5577] c_dd[5578] c_dd[5579] c_dd[5580] c_dd[5581] c_dd[5582] c_dd[5583] c_dd[5584] c_dd[5585] c_dd[5586] c_dd[5587] c_dd[5588] c_dd[5589] c_dd[5590] c_dd[5591] c_dd[5592] c_dd[5593] c_dd[5594] c_dd[5595] c_dd[5596] c_dd[5597] c_dd[5598] c_dd[5599] c_dd[5600] c_dd[5601] c_dd[5602] c_dd[5603] c_dd[5604] c_dd[5605] c_dd[5606] c_dd[5607] c_dd[5608] c_dd[5609] c_dd[5610] c_dd[5611] c_dd[5612] c_dd[5613] c_dd[5614] c_dd[5615] c_dd[5616] c_dd[5617] c_dd[5618] c_dd[5619] c_dd[5620] c_dd[5621] c_dd[5622] c_dd[5623] c_dd[5624] c_dd[5625] c_dd[5626] c_dd[5627] c_dd[5628] c_dd[5629] c_dd[5630] c_dd[5631] c_dd[5632] c_dd[5633] c_dd[5634] c_dd[5635] c_dd[5636] c_dd[5637] c_dd[5638] c_dd[5639] c_dd[5640] c_dd[5641] c_dd[5642] c_dd[5643] c_dd[5644] c_dd[5645] c_dd[5646] c_dd[5647] c_dd[5648] c_dd[5649] c_dd[5650] c_dd[5651] c_dd[5652] c_dd[5653] c_dd[5654] c_dd[5655] c_dd[5656] c_dd[5657] c_dd[5658] c_dd[5659] c_dd[5660] c_dd[5661] c_dd[5662] c_dd[5663] c_dd[5664] c_dd[5665] c_dd[5666] c_dd[5667] c_dd[5668] c_dd[5669] c_dd[5670] c_dd[5671] c_dd[5672] c_dd[5673] c_dd[5674] c_dd[5675] c_dd[5676] c_dd[5677] c_dd[5678] c_dd[5679] c_dd[5680] c_dd[5681] c_dd[5682] c_dd[5683] c_dd[5684] c_dd[5685] c_dd[5686] c_dd[5687] c_dd[5688] c_dd[5689] c_dd[5690] c_dd[5691] c_dd[5692] c_dd[5693] c_dd[5694] c_dd[5695] c_dd[5696] c_dd[5697] c_dd[5698] c_dd[5699] c_dd[5700] c_dd[5701] c_dd[5702] c_dd[5703] c_dd[5704] c_dd[5705] c_dd[5706] c_dd[5707] c_dd[5708] c_dd[5709] c_dd[5710] c_dd[5711] c_dd[5712] c_dd[5713] c_dd[5714] c_dd[5715] c_dd[5716] c_dd[5717] c_dd[5718] c_dd[5719] c_dd[5720] c_dd[5721] c_dd[5722] c_dd[5723] c_dd[5724] c_dd[5725] c_dd[5726] c_dd[5727] c_dd[5728] c_dd[5729] c_dd[5730] c_dd[5731] c_dd[5732] c_dd[5733] c_dd[5734] c_dd[5735] c_dd[5736] c_dd[5737] c_dd[5738] c_dd[5739] c_dd[5740] c_dd[5741] c_dd[5742] c_dd[5743] c_dd[5744] c_dd[5745] c_dd[5746] c_dd[5747] c_dd[5748] c_dd[5749] c_dd[5750] c_dd[5751] c_dd[5752] c_dd[5753] c_dd[5754] c_dd[5755] c_dd[5756] c_dd[5757] c_dd[5758] c_dd[5759] c_dd[5760] c_dd[5761] c_dd[5762] c_dd[5763] c_dd[5764] c_dd[5765] c_dd[5766] c_dd[5767] c_dd[5768] c_dd[5769] c_dd[5770] c_dd[5771] c_dd[5772] c_dd[5773] c_dd[5774] c_dd[5775] c_dd[5776] c_dd[5777] c_dd[5778] c_dd[5779] c_dd[5780] c_dd[5781] c_dd[5782] c_dd[5783] c_dd[5784] c_dd[5785] c_dd[5786] c_dd[5787] c_dd[5788] c_dd[5789] c_dd[5790] c_dd[5791] c_dd[5792] c_dd[5793] c_dd[5794] c_dd[5795] c_dd[5796] c_dd[5797] c_dd[5798] c_dd[5799] c_dd[5800] c_dd[5801] c_dd[5802] c_dd[5803] c_dd[5804] c_dd[5805] c_dd[5806] c_dd[5807] c_dd[5808] c_dd[5809] c_dd[5810] c_dd[5811] c_dd[5812] c_dd[5813] c_dd[5814] c_dd[5815] c_dd[5816] c_dd[5817] c_dd[5818] c_dd[5819] c_dd[5820] c_dd[5821] c_dd[5822] c_dd[5823] c_dd[5824] c_dd[5825] c_dd[5826] c_dd[5827] c_dd[5828] c_dd[5829] c_dd[5830] c_dd[5831] c_dd[5832] c_dd[5833] c_dd[5834] c_dd[5835] c_dd[5836] c_dd[5837] c_dd[5838] c_dd[5839] c_dd[5840] c_dd[5841] c_dd[5842] c_dd[5843] c_dd[5844] c_dd[5845] c_dd[5846] c_dd[5847] c_dd[5848] c_dd[5849] c_dd[5850] c_dd[5851] c_dd[5852] c_dd[5853] c_dd[5854] c_dd[5855] c_dd[5856] +1 -0.43679 0.294102 -1.44465 -3.60627 -2.55203 2.63489 -7.72091 -0.886267 -2.59214 -0.467791 -1.58425 12.8473 0.0285327 4.05103 0.187059 2.30263 54.3339 -5.02402 17.6858 -1.53601 10.7939 -138.828 5.20241 -50.1022 1.86455 -32.8603 184.387 -1.89112 55.1367 -0.476081 30.7559 -102.573 -7.95559 -34.387 -2.82669 -4.26249 -2.70136 -11.5961 417.747 0.681588 134.313 0.194288 4.15498 0.234248 41.4511 -1530.6 89.5648 -503.002 30.1874 23.6899 30.1306 -163.411 -4010.5 88.4857 -1415.89 22.3616 20.6998 22.6519 -526.49 -1211.91 -2580.09 -0.419342 0.29912 -1.41619 -3.49501 -2.50352 2.56824 -7.46 -0.861668 -2.50461 -0.454718 -1.53083 12.7764 0.0278774 4.0339 0.182129 2.2961 53.0485 -4.88337 17.2694 -1.49147 10.5397 -134.771 5.06081 -48.6432 1.81565 -31.9072 180.088 -1.83786 53.8796 -0.461513 30.0664 -99.3179 -7.73479 -33.2962 -2.74826 -4.14341 -2.62639 -11.2285 412.344 0.66563 132.651 0.189911 4.04533 0.228763 40.9905 -1492.37 87.0556 -490.465 29.3412 22.9956 29.2864 -159.354 -3895.46 86.0816 -1375.35 21.7569 20.178 22.0398 -511.457 -1174.7 -2486.58 -0.331058 0.918895 -0.165912 -4.5061 -5.2656 2.77854 -5.7899 -0.285951 -2.02252 -0.409406 -1.27216 40.168 0.0972681 13.2286 0.058704 8.11161 6.58793 -4.46259 0.55427 -4.85545 -0.21901 -173.232 -10.1692 -59.3316 -4.05683 -35.7706 380.948 2.40631 121.107 3.0889 71.4243 -76.6432 -2.60789 -26.392 -0.814947 -3.71514 -0.887841 -9.3591 1306.42 2.30521 432.191 0.758032 1.62784 0.767301 141.869 -188.841 83.1493 -32.2369 32.4293 90.4696 26.9412 10.4991 -5002.08 -210.522 -1704.61 -68.068 -97.1156 -73.4541 -595.123 -903.917 494.364 -0.304029 0.937116 -0.199206 -4.34285 -5.19301 2.722 -5.47146 -0.277603 -1.91367 -0.397572 -1.2049 40.0006 0.095022 13.1776 0.0578558 8.07692 7.11689 -4.33284 0.777 -4.71429 -0.068013 -167.702 -9.88194 -57.4414 -3.93633 -34.6304 373.056 2.34342 118.642 3.00838 69.9817 -73.1214 -2.53187 -25.1935 -0.791093 -3.60786 -0.861973 -8.94319 1290.69 2.25106 427.048 0.740378 1.59958 0.749373 140.221 -196.969 80.7309 -35.8143 31.4911 87.8385 26.1561 8.7065 -4849.59 -204.585 -1652.7 -66.1478 -94.2708 -71.3834 -577.035 -866.499 554.708 0.311964 -0.531262 0.632613 3.90583 2.90337 -2.76195 5.47901 0.43731 1.80514 0.299982 1.24052 -23.2602 -0.285471 -7.7005 -0.119962 -4.50177 -23.9815 5.13199 -8.36279 4.21227 -6.0788 150.236 5.03755 51.1433 7.39952 31.5998 -210.187 -1.58853 -65.4796 0.640443 -37.9865 72.6316 3.94624 24.0451 1.29576 2.74075 1.33092 7.89199 -756.903 -6.28393 -251.27 -2.20787 -2.79961 -2.13393 -83.0803 677.332 -94.2138 233.052 -30.215 -76.769 -31.0051 82.4285 4338.84 109.732 1472.58 41.099 159.001 41.4514 507.478 857.221 702.606 0.291625 -0.545168 0.639979 3.77255 2.87092 -2.69893 5.22381 0.424941 1.72056 0.291351 1.18521 -23.2352 -0.27788 -7.6939 -0.117157 -4.50154 -23.7856 4.98603 -8.288 4.09132 -6.00604 145.598 4.8942 49.5661 7.1897 30.6273 -206.105 -1.547 -64.2481 0.619661 -37.2847 69.705 3.83467 23.0733 1.2591 2.662 1.29329 7.57086 -749.338 -6.1167 -248.782 -2.14908 -2.73327 -2.07716 -82.2737 667.382 -91.5326 229.548 -29.3527 -74.5621 -30.1221 81.1385 4209.62 106.62 1428.74 39.9375 154.505 40.279 492.382 825.387 634.712 0.21018 0.0427708 1.25883 0.535546 0.0995692 -1.21671 3.73065 0.0245661 1.13302 0.0204851 0.627241 1.86966 -0.0615756 0.348172 -0.037481 -0.0112396 -47.2336 0.462465 -15.9418 0.26688 -9.19743 20.6513 0.0866699 5.39645 -0.526708 2.74327 -7.11646 -0.881109 -2.41684 -0.581203 -1.41868 49.6305 0.265325 15.5791 0.0635281 0.237446 0.0708888 4.53895 60.8083 -1.32033 14.3382 -0.498792 -0.792721 -0.483278 0.732154 1329.54 -4.58221 447.566 -3.8552 -0.553083 -1.98921 152.071 596.913 3.41805 171.117 1.66224 -7.87885 1.01731 38.2984 586.796 1888.8 0.205212 0.043619 1.22232 0.522574 0.0934349 -1.18219 3.63507 0.0239092 1.10422 0.0199446 0.611426 1.86187 -0.0598557 0.353186 -0.0364106 -0.00212279 -45.8968 0.450006 -15.4908 0.259847 -8.93682 20.1162 0.0845839 5.25926 -0.511773 2.67467 -6.79798 -0.856625 -2.30925 -0.56494 -1.35491 48.3261 0.25819 15.171 0.061838 0.231113 0.0689957 4.42101 60.0762 -1.28345 14.2583 -0.484873 -0.770065 -0.469787 0.817502 1292.22 -4.46148 435.005 -3.7508 -0.544062 -1.93624 147.803 581.109 3.32961 166.62 1.61829 -7.65374 0.991244 37.3186 571.181 1840.11 0.177639 0.0367026 1.0522 0.407654 0.427329 -1.19133 3.15388 0.0356973 1.08348 0.0649334 0.684931 1.60901 0.0761417 0.722937 0.141211 0.56061 -39.4768 0.343388 -13.5322 0.45845 -7.80849 15.725 1.95346 4.79225 1.15382 2.68467 -30.7419 -0.773293 -9.12958 -0.527291 -5.36106 41.9611 0.356678 14.2855 0.126316 0.622906 0.133521 4.96518 52.3804 1.65265 21.4978 0.619551 3.0642 0.605479 9.91785 1111.16 -3.0206 377.963 -2.53008 -4.88047 -1.3614 131.003 454.574 38.9634 143.475 11.5798 23.9547 12.001 42.9352 496.14 1599.41 0.173624 0.037852 1.02128 0.398332 0.411925 -1.15745 3.0747 0.0347346 1.05621 0.0631677 0.667622 1.6113 0.0740619 0.718572 0.137352 0.554524 -38.3519 0.334237 -13.1468 0.446151 -7.58577 15.3282 1.89987 4.67252 1.1224 2.61815 -29.7633 -0.751775 -8.83401 -0.512502 -5.18685 40.8727 0.347034 13.9146 0.122897 0.605948 0.129903 4.83596 51.9433 1.6075 21.2411 0.602613 2.98045 0.588928 9.75663 1079.83 -2.94335 367.31 -2.46239 -4.75242 -1.32588 127.313 442.743 37.8942 139.756 11.2622 23.3017 11.6719 41.8326 483.065 1558.93 0.237035 0.0404805 1.46258 0.702788 -0.317229 -1.27056 4.20416 0.144954 1.39835 0.0994239 0.829808 1.75482 0.0917365 0.727419 0.0496916 0.446769 -54.8937 2.19908 -18.8827 1.36241 -11.0234 27.0821 -0.579301 7.56245 -0.0502079 4.22122 22.8879 0.243357 6.89645 0.306306 3.92922 55.9158 1.33867 18.6291 0.457499 0.944355 0.452373 6.21208 56.9166 1.99009 22.0576 0.714712 1.08879 0.712937 9.4334 1545.29 -36.5086 526.869 -14.2992 -20.3895 -12.457 183.265 782.618 -8.86833 233.697 -3.67472 2.00465 -4.2661 59.7079 661.027 2099.38 0.230729 0.0399395 1.42171 0.683904 -0.309435 -1.23522 4.09022 0.140959 1.36045 0.0966868 0.80733 1.71884 0.0892103 0.711496 0.0483303 0.43694 -53.3692 2.13847 -18.3584 1.3249 -10.7172 26.3446 -0.563225 7.35706 -0.0487093 4.10673 22.2909 0.236687 6.71772 0.297915 3.82776 54.3911 1.30178 18.1212 0.444889 0.918352 0.439905 6.04271 55.6144 1.93529 21.5385 0.695028 1.05896 0.693302 9.20301 1502.46 -35.5025 512.268 -13.9051 -19.8285 -12.1138 178.187 761.208 -8.62189 227.311 -3.57275 1.9515 -4.14778 58.0819 642.947 2042.42 0.333187 -0.0782162 2.00921 2.77851 -0.568904 -2.61577 5.87753 0.371822 2.09834 0.271325 1.22364 -3.55962 0.397652 -1.22226 0.2941 -0.690248 -75.5529 2.55974 -23.5225 2.42005 -14.4511 106.907 -1.00915 37.5937 -1.85744 23.8463 40.51 -0.313494 13.3161 -0.674396 7.90144 78.0299 3.37098 27.2681 1.1894 2.49297 1.18263 9.95052 -117.272 8.56928 -39.8796 2.95578 6.31854 2.96161 -13.8331 2128.21 -41.4724 679.311 -15.119 -38.2762 -12.5354 206.884 3087.8 -10.409 1071.11 -5.28813 -24.0684 -3.80376 386.985 921.617 2447.42 0.317199 -0.0926013 1.96813 2.68706 -0.525589 -2.55123 5.6551 0.361387 2.02029 0.263633 1.17766 -3.81867 0.38651 -1.30778 0.285689 -0.743013 -73.7374 2.4866 -22.9636 2.35054 -14.1073 103.672 -0.98379 36.4602 -1.80941 23.1301 38.3965 -0.306182 12.6151 -0.65758 7.48265 75.3424 3.2764 26.337 1.15606 2.42237 1.14947 9.61605 -121.752 8.32916 -41.3545 2.87295 6.13782 2.87863 -14.3121 2074.53 -40.2809 662.258 -14.6854 -37.1688 -12.1737 201.744 2997.1 -10.1698 1039.7 -5.15791 -23.4665 -3.71521 375.673 891.446 2351.78 -0.037579 0.00464357 -0.237247 0.0220305 -0.311813 0.305138 -0.666644 -0.0942982 -0.227884 -0.130839 -0.0751933 0.198832 0.0192123 0.0617972 -0.0429562 0.190459 8.90383 -0.51117 3.28193 -0.187712 2.15192 0.84741 1.54334 0.249351 1.2086 0.0224179 22.475 0.383114 7.72806 -0.437941 4.91155 -8.86699 -0.844535 -3.0087 -0.292371 -1.16999 -0.301665 -1.03985 6.42243 0.415919 2.04499 0.152577 -0.92598 0.175769 0.613601 -250.643 8.82095 -89.5696 2.63854 2.68282 2.38532 -33.9454 24.4735 29.8027 7.55249 9.52961 23.3753 10.4399 2.20056 -104.827 -295.451 -0.0366071 0.00435624 -0.230561 0.0212805 -0.302941 0.296643 -0.648824 -0.0916972 -0.221788 -0.12723 -0.0732354 0.189906 0.0186804 0.0589443 -0.0417734 0.184512 8.65548 -0.497085 3.19048 -0.182557 2.092 0.821286 1.50072 0.241546 1.17521 0.0212408 21.8451 0.372527 7.51155 -0.42587 4.77405 -8.62739 -0.821239 -2.92737 -0.284306 -1.13771 -0.293344 -1.01172 6.17093 0.404405 1.96376 0.148354 -0.900483 0.170905 0.588384 -243.677 8.57794 -87.0811 2.56587 2.60927 2.31963 -33.003 23.7454 28.9797 7.32626 9.26643 22.7295 10.1516 2.13376 -101.98 -287.566 0.0388123 -0.00473178 0.244799 -0.0225063 0.320852 -0.314187 0.688719 0.100147 0.265887 0.0219827 0.0986795 -0.201412 0.0780535 -0.0625297 -0.229055 -0.190521 -9.18636 0.492814 -2.87575 0.454163 -1.80702 -0.864761 -0.65468 -1.31214 -0.614831 -0.890946 -23.1233 -1.67709 -8.42468 -0.91563 -4.97001 9.16149 0.896676 3.37865 0.31971 0.205202 0.313723 1.34847 -6.49277 1.68472 -2.06568 0.55588 -4.94866 0.51505 -0.619723 258.589 -8.45202 82.8315 -2.44364 -7.65691 -2.63433 25.3993 -24.9655 -12.6848 -28.0794 -3.87326 -11.9388 -4.3968 -22.8702 108.314 305.641 0.0378524 -0.00432976 0.237807 -0.021643 0.311544 -0.30539 0.670698 0.097386 0.258879 0.0213793 0.0961561 -0.189991 0.0759019 -0.0588473 -0.222728 -0.184085 -8.92839 0.479253 -2.7949 0.441672 -1.75625 -0.836229 -0.636569 -1.27435 -0.597808 -0.865403 -22.4687 -1.63078 -8.18668 -0.890329 -4.82954 8.91738 0.871952 3.28833 0.310895 0.199567 0.305073 1.31223 -6.18696 1.63828 -1.96641 0.540558 -4.81197 0.500855 -0.588496 251.368 -8.21951 80.5175 -2.37646 -7.4464 -2.56188 24.6889 -24.1866 -12.3339 -27.2741 -3.7661 -11.6082 -4.27518 -22.2286 105.402 297.666 -0.299863 0.0978026 -1.50632 -1.31477 -0.355679 1.53779 -5.3089 0.138531 -1.70223 -0.0278067 -1.09295 4.27353 -0.0436378 1.71174 -0.0584929 1.07969 56.5773 1.22299 18.0462 -0.613666 9.78822 -50.6165 -0.862561 -18.8918 0.565925 -11.363 25.7789 1.40739 8.17801 0.536903 5.13687 -70.5663 1.16076 -22.9465 0.432344 -0.325773 0.414359 -7.25893 138.973 -0.920696 52.5478 -0.267177 -1.22498 -0.31158 21.7572 -1593.08 -27.8652 -516.59 -7.0484 6.17463 -8.20041 -162.574 -1462.25 -20.8949 -528.273 -4.49425 5.35293 -5.61603 -203.926 -833.971 -2136.45 -0.289748 0.0995817 -1.46864 -1.27448 -0.353337 1.49742 -5.14607 0.134754 -1.6498 -0.0269843 -1.05948 4.2523 -0.0423883 1.69677 -0.0567991 1.06933 55.0887 1.18991 17.5725 -0.595993 9.53296 -49.1425 -0.838078 -18.3444 0.551182 -11.0337 25.3369 1.3689 8.04255 0.52257 5.04942 -68.4741 1.12914 -22.2649 0.420551 -0.316294 0.403062 -7.04238 137.226 -0.894311 51.7947 -0.259466 -1.18946 -0.302646 21.3897 -1550.48 -27.1088 -502.791 -6.85829 5.99042 -7.97834 -158.241 -1420.4 -20.3052 -513.193 -4.36595 5.22208 -5.45657 -198.127 -809.671 -2069.88 0.221846 -0.0665312 1.08077 0.873475 0.851154 -1.36629 3.93034 -0.220721 1.37558 -0.0174856 0.804356 -2.89413 -0.0256122 -0.913484 0.0762985 -0.727347 -40.5824 -2.38333 -13.1218 -0.329862 -7.32407 33.6372 2.1147 12.1547 0.117182 7.27891 -61.4199 0.148286 -20.503 -0.444986 -12.4814 52.2543 -1.90694 18.0148 -0.622911 -0.0963245 -0.63977 6.40788 -93.9767 -0.567812 -30.233 -0.142225 1.62201 -0.177205 -9.309 1142.6 48.2523 373.842 15.9927 10.0218 15.7001 119.947 971.829 43.5818 343.393 11.9592 5.94613 12.9634 128.088 617.624 1604.13 0.214959 -0.0665557 1.05256 0.847707 0.830767 -1.32944 3.81508 -0.214648 1.33535 -0.0170259 0.780782 -2.85443 -0.0249241 -0.901684 0.0741597 -0.715348 -39.4927 -2.31783 -12.7698 -0.321063 -7.12811 32.6768 2.05605 11.8084 0.113584 7.07148 -59.8366 0.144042 -19.9746 -0.432907 -12.1595 50.752 -1.85448 17.4975 -0.605776 -0.0938684 -0.62217 6.22428 -92.2507 -0.552545 -29.6882 -0.138439 1.57652 -0.172453 -9.14888 1111.63 46.9258 363.714 15.5531 9.75088 15.2686 116.701 944.39 42.3735 333.707 11.6273 5.77499 12.6037 124.482 600.045 1556.7 0.27806 -0.0853718 1.37543 1.16625 0.547479 -1.47807 4.92473 -0.150596 1.74917 -0.052781 1.1466 -3.7221 -0.0364306 -0.995504 -0.148769 -0.510983 -51.6533 -1.06808 -16.2577 0.246421 -8.72922 44.906 0.00907222 16.9818 -1.20876 10.4555 -39.5662 1.38926 -12.8066 0.771887 -7.44651 65.4682 -1.27258 22.7971 -0.466209 -0.394424 -0.461459 8.27025 -120.952 -0.805695 -35.0397 -0.262203 -3.24623 -0.290322 -8.10359 1454.36 24.5297 467.518 6.25617 0.252005 7.16097 144.266 1297.35 3.97115 472.962 -0.937144 -18.3619 0.00586861 185.392 773.768 2001.75 0.26909 -0.0861707 1.34021 1.13125 0.537634 -1.43874 4.77732 -0.146472 1.69705 -0.0513629 1.11263 -3.68751 -0.0354569 -0.990772 -0.144719 -0.510576 -50.2791 -1.03907 -15.8262 0.239102 -8.49878 43.6124 0.00834566 16.4948 -1.17602 10.1558 -38.664 1.35066 -12.5167 0.750239 -7.27926 63.5594 -1.23775 22.1338 -0.45344 -0.38388 -0.448821 8.03057 -119.086 -0.784142 -34.5638 -0.255203 -3.15784 -0.282545 -8.0441 1415.18 23.8616 454.937 6.08661 0.254761 6.96633 140.393 1260.49 3.85237 459.556 -0.914279 -17.867 0.00257194 180.155 751.508 1941.15 -0.0346843 -0.0304263 -0.274578 0.598206 -0.185093 0.0596041 -0.623641 -0.0669799 -0.171446 -0.040249 -0.018348 -1.36538 -0.221636 -0.337386 -0.0835932 0.0763548 10.2677 0.546309 3.34756 0.0784745 1.83076 23.0071 -0.122366 7.40842 0.198687 4.39199 13.2017 -1.27973 5.37744 -0.525524 3.59727 -8.33201 -0.601889 -2.45694 -0.203018 -0.366299 -0.187564 -0.600932 -44.7845 -4.79379 -12.392 -1.63165 -1.81791 -1.59284 -2.40192 -288.69 -11.1405 -94.9701 -3.85293 -2.43806 -4.17428 -30.8977 664.424 -0.414485 217.341 1.10097 6.34728 0.329446 68.999 -98.7212 -402.233 -0.0356445 -0.0342575 -0.262941 0.577529 -0.172188 0.0557987 -0.623429 -0.06518 -0.172397 -0.0391954 -0.0212876 -1.42857 -0.215565 -0.361745 -0.0813687 0.0539709 9.90817 0.530526 3.22965 0.0755425 1.7647 22.2918 -0.119693 7.17687 0.192289 4.25438 12.5562 -1.24479 5.13488 -0.511527 3.44131 -8.25277 -0.585709 -2.43951 -0.197561 -0.356697 -0.182533 -0.601237 -45.7271 -4.66249 -12.7772 -1.58696 -1.76952 -1.54923 -2.57866 -279.292 -10.8198 -91.8701 -3.74197 -2.35639 -4.05462 -29.8839 644.539 -0.416624 210.82 1.06614 6.15447 0.315713 66.9165 -97.3328 -399.06 -0.0438492 -0.0349055 -0.384306 -0.229525 0.502403 0.342226 -0.775929 0.174981 -0.236952 -0.0100315 -0.131609 -1.49819 -0.076373 -0.422038 -0.261695 -0.226323 14.4322 2.67324 5.29379 0.122365 3.46438 -8.8356 -8.1234 -2.72593 -5.56904 -1.53399 -36.1937 1.48927 -11.0342 -1.53903 -6.38591 -10.312 1.54153 -3.24823 0.464894 -0.100515 0.492014 -0.950958 -48.4319 -1.65692 -14.4803 -0.609653 -5.66501 -0.570508 -3.71631 -406.356 -51.4234 -144.727 -19.4985 -3.65909 -17.8495 -54.5368 -255.242 -157.237 -81.1973 -50.8274 -108.251 -51.0358 -24.1131 -121.859 -478.936 -0.0422821 -0.033073 -0.374454 -0.222415 0.487085 0.333182 -0.751349 0.17016 -0.229355 -0.009744 -0.127336 -1.43807 -0.0742563 -0.404124 -0.254456 -0.216304 14.0481 2.59959 5.15243 0.11913 3.37165 -8.5768 -7.89906 -2.64566 -5.41516 -1.4886 -35.1425 1.44823 -10.7121 -1.49646 -6.19911 -9.9993 1.49906 -3.1492 0.45209 -0.097646 0.478462 -0.921568 -46.6898 -1.611 -13.9453 -0.592761 -5.50832 -0.554697 -3.56851 -395.406 -50.0065 -140.821 -18.9612 -3.56077 -17.3577 -53.0615 -247.909 -152.894 -78.8592 -49.4237 -105.26 -49.6264 -23.4144 -118.247 -464.241 0.0294587 0.0250178 0.234818 -0.510633 0.170538 -0.0639176 0.529548 0.0372422 0.168736 0.0619654 0.0529395 1.12326 0.0430202 0.398778 0.0845748 0.157368 -8.78174 -0.529474 -3.00329 -0.460146 -1.52496 -19.6398 -0.725223 -6.0732 -0.452128 -3.46587 -12.176 -2.05663 -4.34726 -1.20931 -2.68457 7.07431 0.337019 2.29135 0.104909 0.557409 0.105862 0.720995 36.8492 0.934973 12.8146 0.269936 1.83689 0.291657 4.62148 246.917 10.6962 83.8595 3.66577 9.4615 3.6029 28.9338 -567.189 -15.6293 -180.7 -5.56101 -10.8609 -5.75507 -54.0971 83.816 338.645 0.0302444 0.0282218 0.224952 -0.493066 0.159331 -0.0603522 0.529107 0.0362549 0.168816 0.0603029 0.0543515 1.17637 0.041872 0.415844 0.0823094 0.16993 -8.47585 -0.514272 -2.89913 -0.446807 -1.46991 -19.0308 -0.704619 -5.883 -0.438886 -3.35655 -11.6056 -1.99955 -4.14879 -1.17551 -2.56323 7.00473 0.328078 2.27012 0.102135 0.542447 0.103062 0.715178 37.6486 0.910014 13.0672 0.262778 1.78768 0.283897 4.69655 238.91 10.39 81.1457 3.56074 9.18837 3.49975 28.0009 -550.245 -15.1866 -175.277 -5.40382 -10.5464 -5.59236 -52.4555 82.6168 335.909 0.124693 0.122103 0.808863 -0.514851 -0.26634 -0.380223 2.23057 -0.0637671 0.69727 -0.0987096 0.381305 5.38986 0.0100012 1.56672 -0.241736 0.757897 -30.2735 -1.63474 -9.62118 -1.53553 -5.27225 -19.7442 1.77555 -6.95441 0.34756 -3.93081 19.524 -2.36412 6.6315 -2.06197 4.05447 29.7508 -0.536725 9.5162 -0.175112 -0.841522 -0.17708 2.89299 175.857 0.243699 53.6798 0.0641369 -5.172 0.0531265 14.5537 851.422 33.2995 275.424 11.54 31.6667 11.3786 86.2554 -569.643 32.5419 -197.825 10.4943 4.53931 10.5944 -71.3526 352.204 1473.18 0.125591 0.129304 0.777351 -0.491211 -0.276633 -0.364839 2.20748 -0.0618966 0.690886 -0.0958554 0.37858 5.4694 0.00983157 1.59968 -0.234876 0.782868 -29.2655 -1.58802 -9.29789 -1.49141 -5.09158 -19.0176 1.72814 -6.70119 0.340036 -3.78523 19.6211 -2.29802 6.66151 -2.00391 4.07081 29.2707 -0.520931 9.36757 -0.169948 -0.817145 -0.171862 2.85136 175.934 0.23927 53.8439 0.0631595 -5.0252 0.0524485 14.7021 824.687 32.3505 266.739 11.211 30.7602 11.0544 83.5101 -550.421 31.6744 -191.185 10.2147 4.45388 10.3125 -68.9802 345.508 1450.46 -0.130297 -0.12735 -0.851184 0.521172 0.41204 0.335102 -2.33028 -0.00132475 -0.820277 0.0357567 -0.555638 -5.61862 -0.0927722 -2.04703 -0.0128625 -1.43423 31.8605 0.925098 10.6159 1.08014 5.92004 19.986 0.233465 5.77845 0.360888 3.11129 -30.0339 2.67387 -11.6293 2.33619 -7.62714 -31.0784 -0.0416525 -10.7551 -0.0215174 0.281887 -0.0245437 -3.85152 -183.291 -2.03247 -64.8852 -0.75117 -0.328602 -0.739466 -24.2111 -896.083 -20.1188 -299.075 -6.69631 -23.2699 -6.316 -99.9902 576.616 6.18022 175.952 2.32635 9.13467 1.95655 47.5639 -367.909 -1537.84 -0.131119 -0.134598 -0.818338 0.497187 0.418631 0.320876 -2.30514 -0.00140063 -0.81073 0.0346377 -0.548242 -5.69598 -0.09032 -2.06811 -0.0126982 -1.44136 30.8055 0.897941 10.2641 1.04857 5.72085 19.2495 0.225397 5.55658 0.348821 2.98766 -29.8525 2.5992 -11.5252 2.27054 -7.5472 -30.568 -0.0414998 -10.5743 -0.0212596 0.272935 -0.0242027 -3.78413 -183.252 -1.97871 -64.7698 -0.731244 -0.323649 -0.719859 -24.1028 -868.056 -19.5331 -289.717 -6.50083 -22.5945 -6.13142 -96.8592 557.138 5.97836 169.894 2.25191 8.84196 1.89186 45.8408 -360.833 -1513.66 0.145568 0.138658 0.991946 -0.504775 -0.949743 -0.221265 2.60114 -0.0072947 0.925035 0.00575735 0.56917 6.1075 0.124432 2.25358 0.210165 1.35342 -37.1436 -0.994833 -11.9803 -1.34592 -6.59308 -19.354 1.09915 -6.35671 0.945285 -3.94292 68.8003 -1.91558 23.8663 -2.35666 14.747 34.6809 -0.0313197 12.0853 0.00151117 0.0902269 -0.00960493 4.387 199.133 2.71868 71.1097 0.999187 4.59407 0.996249 26.9163 1044.81 21.886 341.283 7.55018 28.7565 7.01781 108.843 -558.348 19.5449 -185.037 5.84516 16.097 6.58293 -60.801 410.496 1702.63 0.145985 0.145634 0.95518 -0.481208 -0.941559 -0.210162 2.56866 -0.00698049 0.912646 0.00573102 0.56143 6.17222 0.121106 2.26925 0.204555 1.36295 -35.9423 -0.965746 -11.5907 -1.307 -6.37518 -18.6342 1.07044 -6.11865 0.921308 -3.7962 67.5513 -1.86183 23.4253 -2.29044 14.471 34.0723 -0.0294546 11.8683 0.0018068 0.088912 -0.00900214 4.30498 198.675 2.64599 70.8287 0.972419 4.47141 0.969557 26.7354 1012.67 21.2514 330.756 7.3311 27.9295 6.81382 105.466 -539.362 19.0368 -178.723 5.6941 15.6934 6.41197 -58.711 402.257 1673.98 0.0349016 0.0592941 0.0668376 -0.633127 0.0583602 0.583111 0.637069 0.062569 0.193933 0.0354849 0.102981 2.66911 0.192271 0.817735 0.0840771 0.438868 -2.42724 -0.574947 -0.606167 -0.202463 -0.161002 -24.3073 -0.130376 -8.23562 0.495085 -4.93503 -3.90667 2.7466 -0.780235 1.20826 -0.373692 8.55302 0.563075 2.69039 0.194439 0.324404 0.183075 0.78764 87.6329 4.16646 27.6698 1.42626 1.84041 1.39659 8.17352 67.5654 10.9939 18.7476 3.66827 4.02112 4.30543 3.75567 -701.561 -4.56053 -237.354 -1.96197 6.87991 -1.95534 -81.3403 101.585 515.442 0.0379859 0.0675171 0.0564249 -0.606858 0.040293 0.571577 0.655371 0.0609451 0.200576 0.0346265 0.107413 2.80838 0.187064 0.866237 0.0819312 0.469554 -2.19945 -0.557591 -0.535589 -0.195258 -0.123766 -23.467 -0.12529 -7.95116 0.48335 -4.76423 -3.20564 2.67159 -0.559996 1.17598 -0.243761 8.63511 0.548447 2.72249 0.18938 0.316523 0.17833 0.801553 89.813 4.0536 28.441 1.38764 1.79339 1.35878 8.46093 62.6827 10.6626 17.2195 3.55727 3.87978 4.17721 3.31203 -678.933 -4.40599 -229.702 -1.89844 6.72719 -1.89157 -78.7194 101.602 517.953 0.0086937 0.0149103 0.0216096 -0.1594 -0.0422077 0.156098 0.158572 0.043348 0.0456424 0.0476197 0.0251054 0.670237 -0.022736 0.202806 -0.0193975 0.117062 -0.791337 -0.749533 -0.231678 -1.2754 -0.122785 -6.12053 -1.48386 -2.02603 -1.02601 -1.15507 3.11592 -1.03591 1.02082 -1.04733 0.454363 2.12843 0.386397 0.646184 0.12653 0.424632 0.131742 0.172458 21.9956 -0.487525 6.89012 -0.184043 -0.412759 -0.195016 1.99745 22.0916 14.1339 6.77258 5.16772 24.009 4.69426 1.87021 -176.659 -29.1012 -58.8491 -9.56176 -20.4343 -10.0033 -19.675 25.2765 128.707 0.00943615 0.0168918 0.0189337 -0.152865 -0.0450369 0.152896 0.162906 0.0421765 0.0472941 0.0463347 0.026178 0.703421 -0.0220844 0.214459 -0.0188197 0.124219 -0.730467 -0.728484 -0.212213 -1.2398 -0.111437 -5.91047 -1.44254 -1.95624 -0.99722 -1.1148 3.1739 -1.00713 1.04087 -1.01816 0.470854 2.1469 0.375954 0.654162 0.123113 0.413173 0.12818 0.176351 22.5047 -0.473549 7.0725 -0.178784 -0.400451 -0.189455 2.06683 20.7494 13.737 6.34037 5.02272 23.339 4.56241 1.73607 -170.991 -28.2911 -56.9576 -9.29557 -19.8613 -9.72485 -19.0408 25.2635 129.217 0.0032472 0.00813585 -0.00743198 -0.0714887 0.313065 -0.137817 0.0600562 0.029258 0.0232733 0.0190525 0.0246247 0.366117 0.0381468 0.125413 -0.0397511 0.121051 0.29006 -0.70317 0.095498 -0.614003 0.0575931 -2.74264 0.531033 -0.95721 1.04037 -0.551395 -22.5292 -0.0933593 -6.70576 -0.0651203 -3.7476 0.809667 0.260197 0.299003 0.0867206 0.169854 0.087104 0.119643 12.0193 0.825772 4.08108 0.249724 -0.855132 0.247554 1.41209 -8.26977 13.1707 -2.73864 4.26977 11.495 4.40081 -0.951379 -79.139 9.99886 -27.3134 3.29922 19.7422 3.6821 -9.77881 9.63623 57.9463 0.00370861 0.00925358 -0.00839329 -0.0683183 0.302184 -0.133392 0.0632841 0.0284645 0.024264 0.0185431 0.0249353 0.385002 0.0371074 0.131627 -0.0386302 0.123537 0.303946 -0.683559 0.100193 -0.596836 0.0604678 -2.64387 0.516579 -0.923009 1.01192 -0.531467 -21.8266 -0.0906737 -6.49362 -0.0631771 -3.62788 0.830634 0.25314 0.305229 0.084369 0.165312 0.0847418 0.121194 12.3136 0.803272 4.17741 0.242932 -0.831016 0.240821 1.44296 -8.45236 12.8034 -2.80064 4.1506 11.1736 4.27806 -0.971405 -76.5103 9.72678 -26.4096 3.20943 19.2023 3.5818 -9.45774 9.75429 58.6257 -0.0948987 -0.133259 -0.538466 1.06451 0.975289 -0.544632 -1.71153 0.124301 -0.520392 0.103566 -0.328413 -5.92679 0.169592 -1.6952 0.182662 -0.968486 20.0825 1.39561 6.51899 1.27773 3.67884 40.8777 -3.15588 14.7762 -2.47845 9.16835 -70.7883 1.6516 -22.9879 1.06677 -12.9782 -22.8892 1.07991 -7.19261 0.346124 0.892198 0.345473 -2.09489 -193.846 3.63199 -58.5883 1.26522 3.89095 1.23078 -15.4557 -564.142 -27.9237 -185.049 -10.2744 -25.8629 -10.0291 -59.8047 1179.9 -57.3488 417.031 -18.4665 -43.2752 -19.1227 155.206 -271.334 -1277.61 -0.0986829 -0.14518 -0.510049 1.02121 0.974405 -0.536814 -1.72106 0.120707 -0.525006 0.100516 -0.330857 -6.10009 0.164754 -1.76085 0.177344 -1.00947 19.2738 1.35473 6.25387 1.23991 3.52542 39.4814 -3.07113 14.2779 -2.4131 8.86057 -69.773 1.60475 -22.6678 1.03563 -12.8092 -22.7608 1.04865 -7.16235 0.336083 0.865875 0.33545 -2.09348 -195.771 3.52836 -59.3996 1.22913 3.77759 1.19565 -15.8407 -543.797 -27.1088 -178.342 -9.97537 -25.1011 -9.73746 -57.6162 1142.17 -55.8113 403.779 -17.9717 -42.1395 -18.6104 150.328 -268.308 -1268.83 -0.0854448 -0.122847 -0.430362 1.02112 0.203079 -0.254759 -1.54351 0.0973719 -0.542806 0.0738227 -0.329181 -5.47475 0.119166 -1.86828 0.0511706 -1.076 16.0265 1.21667 5.77089 0.857359 3.17324 39.2078 -1.12642 14.3278 -1.06744 8.88612 -15.1103 -0.246269 -2.88759 0.324836 -0.770334 -20.653 0.843295 -7.14179 0.262618 0.631013 0.271971 -2.55291 -179.177 2.54523 -60.6888 0.822106 1.05515 0.836188 -20.9037 -449.975 -24.2137 -158.268 -8.97996 -17.5909 -8.47956 -58.4027 1131.66 -18.3941 402.973 -6.30242 -16.2762 -6.46672 151.657 -244.889 -1163.53 -0.0894045 -0.134846 -0.40511 0.979209 0.223162 -0.254845 -1.55692 0.0945235 -0.546548 0.0715962 -0.33145 -5.65603 0.115722 -1.92765 0.0494857 -1.11311 15.3332 1.18077 5.52755 0.831171 3.03447 37.8612 -1.09765 13.8431 -1.04099 8.58686 -15.6192 -0.240718 -3.11805 0.314197 -0.935785 -20.5795 0.818593 -7.11068 0.254889 0.611922 0.263983 -2.5381 -181.41 2.47164 -61.4097 0.798261 1.02014 0.811961 -21.1275 -432.845 -23.5018 -152.322 -8.71688 -17.058 -8.23086 -56.26 1095.33 -17.9311 390.132 -6.14311 -15.885 -6.30353 146.885 -242.533 -1157.54 0.0820084 0.118117 0.406031 -0.993305 -0.04869 0.169117 1.48179 -0.0903523 0.510356 -0.0617535 0.336422 5.26581 -0.102758 1.8184 0.0405893 1.18399 -15.1167 -1.22858 -5.19517 -0.742777 -2.79505 -38.1398 2.0725 -13.1173 1.87035 -7.91614 3.96681 -0.115908 -0.577194 0.0937853 -1.20226 19.8287 -0.781855 6.76148 -0.243422 -0.524942 -0.252338 2.35848 172.358 -2.19194 58.8418 -0.718372 0.9247 -0.714285 20.5616 424.397 24.3585 144.616 9.08346 15.355 8.516 50.0911 -1100.84 36.7095 -376.197 12.7119 31.8604 12.4201 -132.035 235.126 1117.96 0.0858892 0.129824 0.381818 -0.952539 -0.0723275 0.171372 1.49537 -0.0877022 0.514479 -0.0598653 0.338178 5.44372 -0.0997709 1.8761 0.0397341 1.21629 -14.4554 -1.19241 -4.97004 -0.719821 -2.66813 -36.83 2.01755 -12.6685 1.82165 -7.64514 4.75783 -0.111496 -0.259625 0.0928234 -0.987497 19.7644 -0.758888 6.73631 -0.236236 -0.508824 -0.244905 2.3475 174.582 -2.12819 59.5479 -0.697422 0.904904 -0.693454 20.7728 408.102 23.6438 139.09 8.81794 14.8851 8.2667 48.1924 -1065.5 35.7398 -364.142 12.3753 31.0374 12.0921 -127.82 232.918 1112.51 -0.0421601 -0.0253496 -0.320222 0.363399 -0.260156 0.240724 -0.753311 -0.103913 -0.207012 -0.037098 -0.0357279 -1.12895 -0.24544 -0.170378 -0.123307 0.170059 11.994 -0.285682 3.87977 -0.59316 2.31139 13.974 -0.0679679 5.52434 -0.0127811 3.74514 18.661 -1.58786 7.22605 -1.12783 4.67488 -10.0437 -0.930955 -2.96012 -0.325089 -0.340257 -0.305273 -0.71872 -36.9399 -5.30661 -7.87114 -1.80873 -2.67335 -1.7333 0.386058 -337.406 4.32304 -110.424 1.26836 10.0028 1.28992 -35.375 403.535 -0.129532 151.739 0.15942 1.28398 0.247446 62.5805 -118.88 -442.781 -0.042271 -0.0277546 -0.308686 0.350599 -0.247794 0.232644 -0.743819 -0.101078 -0.205075 -0.0361122 -0.0370322 -1.16484 -0.238696 -0.188055 -0.119958 0.151889 11.6123 -0.278265 3.75573 -0.577297 2.23727 13.535 -0.0665605 5.35387 -0.013036 3.63088 17.9592 -1.54429 6.96403 -1.09704 4.50819 -9.86664 -0.905547 -2.91191 -0.316213 -0.331204 -0.296944 -0.710109 -37.3684 -5.16082 -8.13722 -1.75904 -2.60075 -1.68569 0.213867 -327.143 4.21251 -107.058 1.23642 9.73629 1.25727 -34.2916 391.37 -0.134982 147.204 0.152068 1.23683 0.237532 60.7349 -116.487 -435.831 0.0227173 0.0123021 0.176888 -0.201702 0.161846 -0.149375 0.405646 -0.04407 0.121255 -0.151383 0.0403656 0.54813 0.034811 0.171711 -0.422301 0.0292489 -6.62688 0.340444 -2.24842 0.69741 -1.29282 -7.75787 1.88268 -2.35666 0.821123 -1.60286 -11.6214 0.613262 -3.20604 0.000191688 -1.91241 5.40719 -0.385526 1.68033 -0.122347 -1.33605 -0.133952 0.47826 17.9378 0.754656 5.74441 0.272215 -9.11543 0.249216 1.74488 186.438 -5.8154 62.9822 -2.35931 -12.4646 -2.19143 21.5164 -224.044 35.613 -70.5631 12.3724 14.9685 12.1709 -20.929 63.9941 233.609 0.0227183 0.0134925 0.170676 -0.19477 0.154825 -0.144544 0.400018 -0.0428376 0.11977 -0.147186 0.0403802 0.566043 0.0338656 0.178 -0.410618 0.035083 -6.41902 0.331278 -2.178 0.678412 -1.25205 -7.51745 1.83095 -2.28275 0.798759 -1.55325 -11.2086 0.596459 -3.08672 0.000352674 -1.84106 5.30732 -0.374743 1.65045 -0.118922 -1.29901 -0.130207 0.470592 18.1564 0.73416 5.82404 0.264816 -8.86325 0.242452 1.77632 180.824 -5.65922 61.0871 -2.2957 -12.1253 -2.13241 20.8698 -217.354 34.6345 -68.4447 12.0323 14.5611 11.8365 -20.293 62.6655 229.758 -0.16698 -0.0733643 -1.33535 -1.2354 1.13071 1.5137 -2.94888 -0.178942 -0.967837 -0.129328 -0.583605 -3.09768 -0.0941971 -1.09301 -0.1821 -0.752453 50.1766 -2.84649 16.657 -1.82615 10.7124 -47.541 1.52828 -15.9977 -0.369069 -9.93452 -81.3193 -4.96841 -27.2129 -3.87927 -16.6121 -39.1639 -1.62387 -12.9328 -0.507685 -1.19053 -0.530535 -4.22378 -99.5819 -2.0496 -34.5138 -0.557519 -3.95961 -0.621462 -12.4054 -1413.05 49.0632 -470.457 16.6428 29.5325 16.418 -155.713 -1373.21 25.4241 -462.471 9.55983 -12.3195 10.3088 -158.131 -462.655 -1613.35 -0.159701 -0.0648353 -1.30415 -1.1955 1.08865 1.47493 -2.84381 -0.173935 -0.933211 -0.125679 -0.562698 -2.87171 -0.0915317 -1.01596 -0.176958 -0.703451 48.8977 -2.76694 16.2327 -1.77468 10.4383 -46.1171 1.48708 -15.5185 -0.35761 -9.6375 -78.6835 -4.83076 -26.3307 -3.77149 -16.0747 -37.8731 -1.57845 -12.5056 -0.493469 -1.15696 -0.515688 -4.08368 -93.7997 -1.99162 -32.5486 -0.541643 -3.84784 -0.603824 -11.7246 -1376.04 47.6906 -458.139 16.177 28.6973 15.9587 -151.639 -1333.15 24.7413 -448.98 9.30216 -11.955 10.0307 -153.519 -448.024 -1557.77 0.401107 -0.41789 1.18443 1.72175 1.24898 -1.07572 7.09728 0.365652 2.23963 0.322104 1.40808 -18.1402 -0.280567 -6.22257 0.0112147 -3.94342 -44.5259 3.82588 -15.287 2.37962 -8.47676 66.2645 4.53808 24.2725 4.4261 15.417 -90.2942 0.0768739 -28.0849 -0.114668 -16.2388 94.3195 3.33199 30.351 1.13133 2.96164 1.12299 9.35894 -588.632 -6.15114 -200.094 -2.16788 0.0807332 -2.07453 -69.3476 1254.1 -67.9333 427.033 -21.7592 -40.4517 -22.036 148.369 1914.1 93.0213 682.666 33.5061 92.5272 35.8767 257.783 1114.58 1877.4 0.386667 -0.414562 1.15887 1.66691 1.2282 -1.04982 6.87152 0.355474 2.16783 0.313113 1.36316 -17.8168 -0.272906 -6.10998 0.0107598 -3.8702 -43.4307 3.71905 -14.9099 2.31259 -8.27008 64.2945 4.41158 23.5549 4.30233 14.9627 -88.2958 0.0740874 -27.4751 -0.112395 -15.8902 91.4514 3.23926 29.4247 1.09985 2.879 1.09174 9.07095 -576.213 -5.98314 -195.849 -2.10866 0.0753654 -2.01789 -67.8605 1222 -66.035 416.087 -21.1505 -39.31 -21.42 144.557 1858.55 90.43 662.907 32.5735 89.9425 34.8784 250.355 1081.47 1811.65 0.385073 -0.399186 1.13058 1.63532 1.29168 -1.06432 6.81424 0.400585 2.32075 0.304708 1.45633 -17.3248 -0.108224 -5.5532 -0.102983 -3.47412 -42.4987 3.41365 -14.4089 2.8442 -8.2533 62.9406 5.41813 23.1448 5.24049 14.7094 -93.3517 -0.935808 -29.2602 -0.553994 -16.9114 90.561 3.63812 30.6526 1.29981 2.80319 1.27021 10.5235 -562.134 -2.4249 -182.671 -0.754161 -2.37831 -0.785974 -57.704 1196.98 -60.3729 404.165 -18.7342 -49.3627 -19.4561 138.207 1818.11 109.694 650.163 37.8363 107.852 40.8626 247.214 1070.19 1810.07 0.371359 -0.395686 1.10591 1.58348 1.26858 -1.03842 6.5988 0.38945 2.24755 0.296205 1.41059 -17.009 -0.105312 -5.45412 -0.100274 -3.41087 -41.4483 3.31829 -14.0522 2.76447 -8.0505 61.0742 5.26746 22.4624 5.09438 14.2771 -91.2275 -0.910588 -28.6041 -0.53952 -16.5358 87.8188 3.53701 29.7255 1.26369 2.72501 1.23491 10.2059 -550.125 -2.3596 -178.8 -0.733909 -2.31554 -0.764841 -56.5025 1166.25 -58.6853 393.78 -18.2097 -47.9771 -18.9119 134.651 1765.44 106.645 631.378 36.7848 104.846 39.7273 240.104 1038.5 1747.35 -0.357834 0.36918 -1.04262 -1.49744 -1.34416 1.04706 -6.33273 -0.358261 -2.11498 -0.239268 -1.40426 16.0198 0.158351 5.09842 0.26473 2.97996 39.1904 -3.30586 13.783 -2.65183 7.86128 -57.6353 -4.41442 -21.7378 -4.22071 -13.9479 97.1103 1.14748 30.6407 0.785328 17.6588 -84.164 -3.25677 -28.117 -1.15171 -2.21583 -1.12794 -9.41555 519.763 3.50088 168.114 1.12496 5.85992 1.1 52.5807 -1103.79 58.6376 -382.001 19.1077 46.0651 19.0959 -136.819 -1664.87 -89.9104 -605.842 -32.105 -87.6252 -34.7966 -236.269 -994.605 -1688.75 -0.345204 0.365698 -1.01967 -1.45013 -1.31825 1.02126 -6.13353 -0.348303 -2.04844 -0.232582 -1.36056 15.7225 0.154048 5.00605 0.257542 2.92683 38.2181 -3.2136 13.4392 -2.57754 7.66661 -55.9293 -4.29157 -21.099 -4.1029 -13.5394 94.8336 1.11635 29.9302 0.764381 17.2528 -81.6245 -3.16626 -27.2686 -1.11971 -2.15394 -1.0966 -9.13142 508.546 3.40571 164.518 1.09442 5.70074 1.07014 51.4784 -1075.37 57.0002 -372.145 18.5737 44.773 18.5624 -133.274 -1616.7 -87.4093 -588.372 -31.2125 -85.1814 -33.8296 -229.492 -965.234 -1630.76 0.0441351 0.0751344 0.087785 -0.802213 0.0543429 0.728322 0.805549 0.0614041 0.247955 0.0188075 0.134127 3.38151 0.187884 1.01617 0.0711599 0.548165 -3.19222 -0.450446 -0.885359 0.320245 -0.278471 -30.7995 -0.32373 -10.678 0.266056 -6.24608 -3.5385 2.50185 -0.382219 2.37836 -0.0236475 10.8147 0.554951 3.42604 0.192801 0.179132 0.184345 1.01843 111.016 4.07543 34.6247 1.39234 1.568 1.34547 9.92764 88.9008 8.72189 26.3243 2.86657 -5.71871 3.12211 6.68659 -888.943 -8.83261 -305.427 -2.55198 1.75805 -2.73821 -108.537 128.445 652.241 0.0480216 0.0854951 0.0745566 -0.76898 0.0320888 0.71397 0.828572 0.0598392 0.256239 0.018441 0.139599 3.55673 0.182823 1.07776 0.0694161 0.587013 -2.90132 -0.436138 -0.793011 0.313446 -0.229429 -29.7357 -0.312919 -10.3112 0.261146 -6.03005 -2.69271 2.4338 -0.121073 2.31407 0.12786 10.9175 0.540786 3.46561 0.187868 0.175541 0.179645 1.03528 113.752 3.96565 35.6049 1.35484 1.52948 1.30926 10.3006 82.6411 8.44596 24.3232 2.77514 -5.59915 3.0241 6.07327 -860.291 -8.55267 -295.608 -2.46972 1.75641 -2.65028 -105.068 128.458 655.348 0.0024199 0.00469022 0.002628 -0.0984549 0.358347 -0.158846 0.0448395 -0.0270088 0.0225777 -0.0624312 0.0159274 0.214041 0.02364 0.103406 -0.137744 0.0900753 -0.0899954 0.842918 -0.177774 1.2773 -0.0940349 -3.78418 -1.24714 -1.24364 -0.609036 -0.792461 -25.8028 0.171085 -9.08014 0.107144 -5.80706 0.604875 -0.238864 0.269478 -0.0750951 -0.552815 -0.0797577 0.135997 7.05761 0.511689 3.04598 0.195175 -2.97285 0.188539 1.48586 2.45236 -15.8125 3.59203 -5.66157 -23.9642 -5.28159 3.07821 -109.26 -24.3443 -36.2239 -8.12597 -12.1467 -8.27636 -11.8248 7.20099 38.6395 0.00278244 0.00560658 0.00164666 -0.0948047 0.346711 -0.153978 0.0474083 -0.0262524 0.0232269 -0.0606952 0.0162593 0.230719 0.0229981 0.10809 -0.133923 0.0921289 -0.0704553 0.819811 -0.167156 1.24221 -0.0879612 -3.66176 -1.21256 -1.20325 -0.592022 -0.76692 -25.0277 0.166448 -8.80845 0.1043 -5.6341 0.621928 -0.232175 0.273321 -0.0729897 -0.537443 -0.0775237 0.136025 7.35061 0.497793 3.12472 0.189866 -2.8904 0.183413 1.49926 2.06457 -15.379 3.38569 -5.50634 -23.306 -5.13681 2.95718 -105.899 -23.6694 -35.1073 -7.90069 -11.8075 -8.04689 -11.4585 7.30145 39.3485 -0.0102222 -0.0175162 -0.0298327 0.187427 0.0901471 -0.186463 -0.186405 -0.051048 -0.0665739 -0.009132 -0.0332041 -0.787122 -0.0631508 -0.226718 0.13302 -0.0958805 1.09672 0.596457 0.380455 0.406948 0.209119 7.19692 0.812974 3.62208 -0.114715 2.38957 -6.58411 4.1229 -2.96471 2.40062 -1.9602 -2.5018 -0.455029 -0.874085 -0.157826 -0.0838277 -0.155306 -0.317912 -25.8289 -1.36798 -7.84342 -0.434219 2.86559 -0.407562 -2.10052 -30.6581 -11.2873 -10.5142 -3.59267 -7.73876 -3.6118 -3.66503 207.729 16.268 93.082 5.39181 -1.42294 5.90756 47.3629 -29.7094 -151.217 -0.0110846 -0.0198207 -0.0265865 0.179767 0.0923122 -0.182606 -0.191407 -0.0496682 -0.0681283 -0.00891416 -0.0343444 -0.825608 -0.0614358 -0.240557 0.129299 -0.105336 1.02099 0.579574 0.354728 0.395258 0.194075 6.95037 0.790115 3.50595 -0.112095 2.31383 -6.57012 4.00888 -2.93907 2.33406 -1.93992 -2.52272 -0.442728 -0.880032 -0.153557 -0.0818173 -0.151107 -0.319218 -26.4163 -1.33083 -8.06096 -0.422443 2.78543 -0.396521 -2.1876 -28.9586 -10.9678 -9.93822 -3.49075 -7.51659 -3.50945 -3.46774 201.073 15.8108 90.2015 5.24034 -1.39418 5.74174 45.9494 -29.687 -151.776 -0.316557 0.147101 -1.47752 -1.43708 -0.549373 1.53984 -5.6031 -0.0895777 -1.84352 -0.147282 -1.12579 6.41371 -0.0991799 2.46235 -0.302483 1.63208 55.5044 -2.85705 17.8103 -2.8527 9.93512 -55.3205 -3.37006 -16.5549 -2.28298 -9.6105 39.7732 1.26209 14.7502 0.627637 9.3422 -74.4708 -0.86537 -24.6325 -0.211696 -1.38941 -0.286163 -8.07137 208.421 -2.10942 76.5113 -0.660468 -6.47538 -0.728301 30.2728 -1562.95 48.7999 -508.818 17.813 48.2965 15.4953 -161.475 -1598.09 -69.5968 -498.512 -22.3779 -50.0438 -21.7968 -142.472 -880.08 -2104.6 -0.305577 0.148505 -1.44149 -1.39254 -0.543329 1.49987 -5.42856 -0.0870482 -1.78599 -0.14315 -1.09069 6.35468 -0.0963875 2.43377 -0.294037 1.61075 54.0615 -2.77737 17.3486 -2.77307 9.67907 -53.6997 -3.27622 -16.0663 -2.2189 -9.32607 39.0041 1.22769 14.4532 0.610907 9.15064 -72.2391 -0.840979 -23.8936 -0.205682 -1.35047 -0.278093 -7.82884 205.217 -2.05001 75.2501 -0.641829 -6.29457 -0.707792 29.7215 -1521.49 47.4375 -495.334 17.316 46.9467 15.0624 -157.206 -1552.17 -67.66 -484.142 -21.755 -48.6419 -21.1898 -138.331 -854.226 -2037.24 0.259097 -0.114251 1.18033 1.09535 0.889613 -1.4168 4.58836 -0.0608244 1.62599 -0.0106293 1.09519 -4.97022 0.00436919 -1.50062 -0.0752773 -0.743431 -44.3307 0.560434 -14.3585 1.3411 -7.91448 42.1736 4.11469 13.3539 2.22743 7.82214 -64.2341 -0.841378 -21.3311 -0.859052 -12.8283 60.9941 -0.480954 21.2063 -0.213977 -0.0257372 -0.163462 7.663 -161.394 0.0691759 -50.4498 0.0550688 -1.6701 0.0227861 -14.5423 1248.22 -6.66898 408.865 -3.39844 -20.9835 -1.92119 131.472 1218.39 82.831 394.193 27.1881 47.5334 26.469 123.132 720.875 1746.69 0.250623 -0.114319 1.15055 1.06224 0.870437 -1.37919 4.44999 -0.0591793 1.57719 -0.0103755 1.06259 -4.90263 0.00421618 -1.48243 -0.0732567 -0.736898 -43.1597 0.54448 -13.9798 1.30356 -7.70675 40.9543 4.00064 12.9666 2.16532 7.59494 -62.6551 -0.818416 -20.8072 -0.835691 -12.5134 59.2067 -0.467978 20.5862 -0.208172 -0.0253774 -0.159051 7.43985 -158.442 0.0665663 -49.559 0.0533072 -1.62524 0.0219169 -14.3085 1214.76 -6.47579 397.911 -3.30145 -20.3944 -1.8651 127.954 1183.69 80.5355 382.953 26.4346 46.2093 25.7353 119.611 700.057 1693.01 -0.282587 0.125579 -1.29559 -1.22144 -0.779461 1.46118 -5.00386 0.0626503 -1.7982 0.0715165 -1.1066 5.46556 0.0555886 1.63201 0.255563 1.09176 48.6615 -0.718723 15.3386 -1.19341 8.57259 -47.027 -3.52705 -14.1107 -1.41569 -7.88839 56.3095 1.37197 19.3754 1.10092 11.9302 -66.5154 0.491868 -23.3474 0.232447 0.559366 0.182911 -8.5872 177.505 1.22826 55.0944 0.35135 5.56817 0.410891 15.6113 -1370.18 9.26351 -440.882 5.12577 17.8026 2.99593 -136.35 -1358.58 -71.9207 -424.526 -24.1539 -32.428 -23.6417 -121.78 -786.118 -1901.08 -0.273239 0.125884 -1.26311 -1.18436 -0.764241 1.42259 -4.85203 0.0609605 -1.74398 0.0695889 -1.07328 5.39614 0.0540923 1.61415 0.248576 1.07799 47.3799 -0.698317 14.9358 -1.15985 8.34852 -45.6643 -3.42913 -13.6994 -1.37588 -7.65744 54.9822 1.33441 18.9166 1.07095 11.6467 -64.5579 0.478641 -22.6623 0.226149 0.544338 0.177981 -8.33655 174.365 1.19517 54.1608 0.341935 5.41592 0.399831 15.3766 -1333.52 8.99715 -429.1 4.98057 17.2996 2.90965 -132.717 -1319.84 -69.9247 -412.388 -23.4837 -31.5187 -22.9855 -118.275 -763.342 -1842.21 -0.00638034 -0.0168583 0.0258078 0.13266 -0.765072 0.358782 -0.118345 -0.0390131 -0.0247047 -0.0135292 0.00145908 -0.759081 -0.151639 -0.18656 -0.0475455 -0.0276409 -0.992042 0.592 -0.450686 -0.0084046 -0.32938 5.08657 -0.0998298 1.8495 -1.02575 1.04772 55.0711 -0.255022 18.4759 -0.087335 11.1647 -1.59695 -0.347462 -0.402115 -0.119066 -0.121797 -0.111863 -0.044876 -24.9246 -3.27891 -6.87641 -1.12248 -1.03384 -1.08822 -1.31888 28.1464 -11.0223 11.6491 -3.73953 0.253551 -4.09928 5.34304 146.745 -1.49493 52.0767 -1.06961 -19.2047 -0.841862 19.6178 -19.0145 -117.297 -0.00736294 -0.0192155 0.0275483 0.126481 -0.739245 0.347574 -0.125351 -0.0379658 -0.0274568 -0.0131905 -0.000663527 -0.799088 -0.147482 -0.201756 -0.0462832 -0.0391304 -1.01069 0.575235 -0.453662 -0.00863554 -0.329676 4.89768 -0.0975004 1.78209 -0.997989 1.0089 53.3813 -0.248211 17.909 -0.0852312 10.8223 -1.64395 -0.338133 -0.421462 -0.115867 -0.118743 -0.108864 -0.0538437 -25.5531 -3.18903 -7.12603 -1.09171 -1.00638 -1.05839 -1.42934 28.2335 -10.7101 11.6169 -3.63352 0.255241 -3.98345 5.2929 141.761 -1.46187 50.3241 -1.04277 -18.6853 -0.82143 18.9687 -19.2972 -118.851 -0.0125735 -0.0230551 -0.0133939 0.197897 -0.0186793 -0.206995 -0.229635 0.035472 -0.0726696 0.0816262 -0.0383769 -1.03549 -0.0300677 -0.329605 0.24791 -0.172403 0.472805 -0.823731 0.145036 -1.14424 0.00595714 7.59306 -0.873887 2.43877 -0.787493 1.45521 1.23622 -0.892719 0.0272232 -0.90434 -0.176334 -3.08353 0.311487 -0.994466 0.0950669 0.720165 0.102145 -0.308305 -33.9733 -0.654782 -10.9935 -0.238486 5.34459 -0.222832 -3.44164 -13.0292 15.4211 -4.11366 5.77205 21.4328 5.19604 -1.25176 219.106 -16.195 71.5501 -5.15364 -14.3407 -5.25661 22.7505 -36.6265 -191.621 -0.0137129 -0.0260395 -0.00987785 0.189205 -0.0121205 -0.202956 -0.236475 0.0344551 -0.0750689 0.0793288 -0.0399889 -1.0851 -0.0292743 -0.346607 0.241003 -0.183361 0.400706 -0.801541 0.121258 -1.11325 -0.00624923 7.32127 -0.850313 2.35047 -0.766466 1.40235 0.984261 -0.868373 -0.0464968 -0.879773 -0.215393 -3.11526 0.302554 -1.00607 0.0923299 0.699893 0.0992129 -0.312888 -34.7244 -0.637497 -11.2537 -0.232175 5.19569 -0.216951 -3.53504 -11.5614 15.0057 -3.629 5.61632 20.8524 5.05607 -1.09236 211.86 -15.7585 69.171 -5.01484 -13.9586 -5.11512 21.9846 -36.6514 -192.478 0.000725972 0.00132676 0.000851088 -0.0115631 0.000589947 0.0120915 0.0132649 -0.0388417 0.00554607 -0.0440437 0.0127823 0.059634 -0.0452044 0.00516181 -0.0630596 0.0364231 -0.0301896 0.745107 -0.0105611 0.75144 -0.0807326 -0.443655 0.392158 -0.265908 -0.377118 -0.165309 -0.0360528 4.64226 0.89899 2.86652 0.868948 0.178147 -0.344196 0.0694083 -0.109362 -0.390287 -0.110742 0.0292451 1.95699 -0.975967 0.334796 -0.289088 -1.36135 -0.302452 -0.0990895 0.833401 -13.9814 0.287558 -4.76569 -14.1001 -4.87173 0.0986192 -12.8021 7.5172 -6.55802 2.29056 -7.3133 2.46437 -3.70074 2.1162 11.0575 0.000793128 0.00150254 0.000643025 -0.0110545 0.000219157 0.011856 0.0136718 -0.0377674 0.0056514 -0.0428254 0.0125862 0.0625752 -0.0439546 0.0065504 -0.0613154 0.0363398 -0.0258924 0.724574 -0.00910964 0.730734 -0.0777979 -0.42776 0.381366 -0.257337 -0.366667 -0.160002 -0.0222788 4.51415 0.878457 2.78743 0.847541 0.180084 -0.334676 0.0697836 -0.106337 -0.379491 -0.107679 0.029206 2.00204 -0.948984 0.358621 -0.281093 -1.32369 -0.294088 -0.0853033 0.745388 -13.5961 0.25785 -4.63436 -13.7116 -4.73747 0.0885733 -12.3784 7.31034 -6.35329 2.22754 -7.11065 2.39656 -3.5905 2.11856 11.1129 0.215947 -0.0121488 1.14275 0.726023 0.595745 -1.30435 3.82977 -0.0098562 1.17285 0.0262764 0.702882 -0.521189 -0.0918314 -0.462492 0.000330143 -0.489139 -42.8906 -0.349561 -13.9934 -0.314718 -7.67179 27.9752 -1.46115 10.1878 -0.173085 6.0887 -42.9397 -0.329317 -14.6964 0.147489 -9.13761 50.9347 -0.0386408 16.0744 -0.0246639 0.290226 -0.0554504 4.74726 -16.8457 -1.98589 -11.8541 -0.76145 0.00254534 -0.73591 -8.20761 1207.41 10.282 397.395 3.57094 9.95365 1.96418 129.231 808.403 -25.7809 287.166 -7.49697 -0.26472 -9.48249 107.254 602.131 1745.63 0.21012 -0.0114878 1.11092 0.706275 0.578758 -1.2682 3.72525 -0.00958076 1.14087 0.0255551 0.683723 -0.49977 -0.0892935 -0.447379 0.000326801 -0.474224 -41.7015 -0.339863 -13.6054 -0.305978 -7.45896 27.2087 -1.42077 9.90846 -0.168244 5.92179 -41.735 -0.320202 -14.2842 0.143454 -8.88145 49.5394 -0.0375441 15.6342 -0.023973 0.282251 -0.0539098 4.61741 -16.2288 -1.93101 -11.4762 -0.740409 0.0025997 -0.715574 -7.96412 1173.98 9.99725 386.394 3.47206 9.67792 1.90965 125.653 786.198 -25.0684 279.277 -7.28974 -0.256185 -9.22044 104.306 585.605 1698.01 -0.297228 0.0441832 -1.69312 -1.29145 0.280381 1.56402 -5.2619 -0.150343 -1.80871 0.0376229 -1.20061 1.9592 -0.1026 0.537064 0.146848 0.22257 63.59 -1.64247 20.7891 -0.316759 11.3859 -49.7169 3.6568 -16.9192 0.408303 -10.0264 -20.0724 -0.447884 -5.47719 0.793978 -2.97996 -69.94 -1.3998 -23.8205 -0.494918 0.255033 -0.447978 -8.28961 64.0172 -2.20575 18.8433 -0.795789 3.18929 -0.74725 4.58296 -1790.51 25.304 -590.11 8.57426 -0.0594822 10.6441 -192.42 -1436.24 66.2426 -487.345 21.4525 2.41534 22.9689 -167.746 -826.559 -2296.32 -0.287122 0.0475985 -1.65042 -1.25167 0.264906 1.523 -5.0998 -0.146145 -1.75315 0.0366414 -1.16405 2.00522 -0.0997218 0.555651 0.142877 0.236546 61.9105 -1.59644 20.2406 -0.307256 11.0871 -48.265 3.55656 -16.4253 0.397941 -9.73344 -19.2396 -0.435147 -5.23261 0.772567 -2.84149 -67.86 -1.36073 -23.113 -0.481113 0.248498 -0.435469 -8.04405 64.4121 -2.14386 19.0447 -0.773477 3.10303 -0.72628 4.69762 -1742.51 24.5925 -574.297 8.33301 -0.0721064 10.3459 -187.269 -1395.06 64.4277 -473.376 20.8648 2.36615 22.3395 -162.94 -802.419 -2225.07 -0.197456 0.0117157 -1.04285 -0.649434 -0.688545 1.27186 -3.50207 -0.0167709 -1.21977 -0.0836268 -0.772982 0.501374 -0.0276605 -0.00981847 -0.24522 -0.0491045 39.1401 0.343482 12.5514 0.150991 6.84072 -25.0252 0.571545 -9.29489 -0.55873 -5.72738 49.627 0.0515346 16.1923 -0.436055 9.64022 -46.5775 -0.193267 -16.0051 -0.0798153 -0.793799 -0.0489058 -5.66796 16.1918 -0.594884 1.57816 -0.263347 -5.29163 -0.270569 -2.06405 -1101.82 -9.84237 -358.544 -3.36694 -6.52688 -1.92575 -113.728 -723.168 8.89304 -260.383 3.30818 -13.5095 3.39551 -99.7468 -550.628 -1594.43 -0.192181 0.0109654 -1.01369 -0.63189 -0.668828 1.23656 -3.40697 -0.0163125 -1.18663 -0.0813239 -0.751962 0.478315 -0.0269013 -0.012625 -0.23846 -0.0496025 38.0528 0.333938 12.2027 0.146754 6.65049 -24.3418 0.555706 -9.04082 -0.543392 -5.5708 48.2315 0.0500776 15.7368 -0.424066 9.36896 -45.3057 -0.187973 -15.568 -0.0776256 -0.771936 -0.0475693 -5.51307 15.5458 -0.578557 1.46814 -0.256111 -5.14574 -0.263133 -2.0293 -1071.28 -9.5695 -348.605 -3.27359 -6.34542 -1.87219 -110.574 -703.349 8.64635 -253.244 3.21646 -13.1382 3.30136 -97.0099 -535.553 -1551.15 0.00792749 0.0187069 -0.0715895 -0.214539 1.44738 -0.632331 0.14851 0.0326673 0.0353189 0.0119798 0.0165417 0.855138 0.124501 0.207647 0.0424794 0.0846967 2.72271 -0.512244 1.0275 -0.0092716 0.559362 -8.22831 0.00159985 -3.04203 0.916978 -1.74897 -104.216 0.272402 -33.9775 -0.103075 -20.2809 2.01022 0.291619 0.544966 0.100162 0.108552 0.092928 0.0959917 28.2114 2.6934 7.73645 0.918493 0.925419 0.888411 1.44572 -76.9821 9.37426 -27.9515 3.08916 -0.0862803 3.55733 -10.7931 -237.405 -0.662062 -85.2163 0.418953 16.7661 0.0515126 -32.7253 23.9715 140.191 0.00947494 0.0224931 -0.0733524 -0.20478 1.40025 -0.612888 0.16007 0.0318106 0.0395786 0.011702 0.0192593 0.924457 0.121108 0.23293 0.0413831 0.101036 2.71773 -0.497456 1.02264 -0.00831006 0.558233 -7.92727 0.00220497 -2.93313 0.892511 -1.68561 -101.081 0.265232 -32.953 -0.0997623 -19.669 2.09358 0.283969 0.576333 0.0975314 0.106024 0.0904976 0.1089 29.4395 2.61999 8.19273 0.893465 0.901522 0.864211 1.62968 -76.1742 9.10334 -27.621 2.99964 -0.0971419 3.45505 -10.6435 -229.429 -0.63128 -82.3838 0.411481 16.3196 0.0543652 -31.658 24.5408 143.626 -0.00408972 -0.00861402 0.0226915 0.0966925 -0.514234 0.198458 -0.0758992 0.0171354 -0.0301256 0.0488678 -0.0191162 -0.392133 -0.0268625 -0.156655 0.112766 -0.114077 -0.866879 -0.699703 -0.132523 -1.13635 -0.0521507 3.70943 1.04296 1.22303 0.446264 0.849111 37.0173 -0.335631 13.5408 0.249535 8.75931 -1.02437 0.150913 -0.384571 0.0471894 0.432076 0.0515315 -0.157879 -12.92 -0.582224 -4.86891 -0.215072 2.43175 -0.208479 -2.00155 24.546 13.2083 5.25885 4.60251 21.4098 4.29728 -0.221637 107.034 20.4041 35.5617 6.8541 9.0021 7.03206 11.6205 -12.198 -67.8024 -0.00472888 -0.0102082 0.0236571 0.0923897 -0.496983 0.192133 -0.080472 0.0166433 -0.0315229 0.0474965 -0.0199401 -0.420874 -0.0261395 -0.165537 0.109621 -0.11888 -0.872829 -0.680667 -0.138871 -1.10528 -0.0568041 3.57557 1.01389 1.17866 0.433588 0.819247 35.8854 -0.326515 13.1302 0.242448 8.49532 -1.05521 0.146578 -0.393717 0.0458297 0.419951 0.0500519 -0.160145 -13.4178 -0.566552 -5.01972 -0.209273 2.36393 -0.202861 -2.04163 24.4293 12.8489 5.30148 4.47729 20.8245 4.18042 -0.15235 103.474 19.8356 34.3756 6.66318 8.74673 6.83615 11.2299 -12.3854 -69.041 -0.00772366 -0.0176173 0.062445 0.200623 -1.29043 0.54909 -0.144289 -0.0228795 -0.0533902 -0.0143475 -0.0395327 -0.804476 -0.0401777 -0.290777 0.0209856 -0.219748 -2.37675 0.578543 -0.801746 0.494206 -0.506021 7.69502 -0.528599 2.46644 -1.03998 1.41996 92.9108 0.947502 29.9397 0.664003 17.7298 -1.95141 -0.204779 -0.698035 -0.0692067 -0.129472 -0.0677223 -0.265874 -26.5313 -0.871985 -9.33625 -0.282397 0.445715 -0.27616 -3.44401 67.2174 -10.6488 22.6189 -3.47353 -9.0477 -3.61956 7.79279 222.023 -9.53496 72.4045 -3.26741 -19.1939 -3.7381 23.2123 -23.2604 -133.958 -0.00914197 -0.0211052 0.064175 0.191541 -1.24818 0.532097 -0.154772 -0.0222896 -0.0567517 -0.0140003 -0.0413736 -0.868103 -0.0391088 -0.311399 0.020336 -0.230934 -2.37597 0.561975 -0.801322 0.479914 -0.505272 7.41434 -0.514609 2.37533 -1.01206 1.36682 90.1073 0.921028 29.0332 0.645244 17.1922 -2.0258 -0.199495 -0.721637 -0.0674207 -0.126331 -0.0659773 -0.272906 -27.6527 -0.848781 -9.69727 -0.2749 0.431893 -0.268834 -3.55574 66.5785 -10.3436 22.402 -3.37372 -8.78575 -3.51587 7.71474 214.579 -9.28334 69.9623 -3.181 -18.6791 -3.63887 22.4202 -23.7554 -137.008 -0.140745 -0.142866 -0.951155 0.602241 1.02299 0.0866611 -2.5172 0.0778628 -0.756872 0.0224373 -0.412776 -6.29856 0.0850708 -1.88471 0.021555 -0.960263 35.6055 1.08369 11.992 0.922927 6.94058 23.1017 -1.00124 7.4501 -0.723749 4.24623 -74.1067 -1.01701 -25.7659 -0.213336 -16.1762 -33.5715 0.658024 -10.4723 0.235203 0.160978 0.228064 -3.00494 -205.423 1.80494 -63.8654 0.702107 0.408605 0.637715 -18.1352 -1001.44 -23.4196 -336.647 -8.35511 -20.672 -8.17967 -114.265 666.573 -17.3423 218.253 -5.99621 -11.4189 -5.41157 70.1199 -397.423 -1679.23 -0.141645 -0.150576 -0.914776 0.575224 1.0142 0.0788797 -2.49014 0.0755919 -0.750159 0.021675 -0.409981 -6.37639 0.0826055 -1.91669 0.0207536 -0.984345 34.4327 1.05202 11.5974 0.895542 6.71026 22.2639 -0.975364 7.17692 -0.706054 4.08815 -72.7624 -0.989882 -25.2896 -0.208714 -15.8711 -33.021 0.638782 -10.309 0.228347 0.155267 0.221405 -2.96414 -205.188 1.75259 -63.9168 0.681855 0.392869 0.619245 -18.241 -970.236 -22.7402 -326.161 -8.11297 -20.0656 -7.94281 -110.71 644.318 -16.8976 210.928 -5.84179 -11.1477 -5.27378 67.7402 -389.788 -1652.67 -0.135366 -0.139587 -0.892174 0.615917 0.774667 0.129136 -2.42218 0.0799502 -0.833337 0.0972489 -0.500324 -6.15913 0.11064 -2.23737 0.240308 -1.35371 33.39 0.956679 11.7609 0.567436 6.97967 23.6269 1.06367 7.13998 1.13174 4.06211 -56.2105 -2.3763 -19.8852 -0.586807 -12.3082 -32.3094 0.677736 -11.01 0.235664 0.825672 0.225837 -3.83615 -200.93 2.35784 -70.9871 0.815874 5.13422 0.801452 -26.3816 -939.057 -20.8435 -325.341 -7.31875 -13.791 -7.00162 -116.824 681.732 22.4806 213.98 6.94092 24.3829 7.62863 62.2486 -382.513 -1624.12 -0.136495 -0.147588 -0.857249 0.588345 0.773069 0.12009 -2.39846 0.0776197 -0.824757 0.0944193 -0.49526 -6.24512 0.107467 -2.26106 0.233465 -1.3678 32.2751 0.928487 11.3715 0.54983 6.74761 22.7711 1.03253 6.8742 1.09818 3.90841 -55.3721 -2.31167 -19.5753 -0.571899 -12.1123 -31.8002 0.657932 -10.834 0.228789 0.801593 0.219233 -3.77313 -200.912 2.29019 -70.8731 0.792466 4.98798 0.778447 -26.2702 -909.51 -20.2346 -315.146 -7.10501 -13.3739 -6.79709 -113.191 658.992 21.8257 206.75 6.73807 23.6652 7.4063 60.0786 -375.347 -1599.42 -0.104077 -0.108347 -0.657848 0.555066 -0.0585031 0.410137 -1.86419 0.103425 -0.630736 0.0546005 -0.371364 -4.79093 0.105722 -1.68033 -0.0314023 -1.05028 24.6087 1.30773 8.56422 0.755397 4.8846 21.2974 -1.62499 7.44749 -0.833578 4.34482 3.90859 -1.50076 0.708952 -0.767776 0.10564 -24.8748 0.893005 -8.38221 0.286674 0.45594 0.291665 -2.85988 -156.403 2.25861 -53.9577 0.749266 -0.721614 0.742401 -19.2202 -691.984 -26.6712 -237.798 -9.54498 -16.4913 -9.08306 -83.892 614.562 -29.5098 212.383 -9.93315 -13.7312 -9.62417 76.0566 -294.543 -1254.83 -0.105365 -0.115491 -0.630884 0.530706 -0.0399731 0.39413 -1.84963 0.100465 -0.625657 0.0529691 -0.368591 -4.87757 0.102702 -1.70701 -0.0307151 -1.06528 23.7642 1.27011 8.27249 0.732885 4.71608 20.5354 -1.58166 7.18319 -0.812554 4.18935 3.19096 -1.46016 0.485141 -0.747686 -0.020227 -24.5153 0.867418 -8.26017 0.278446 0.442253 0.283298 -2.81759 -156.813 2.19407 -54.0462 0.727825 -0.705575 0.721154 -19.217 -669.783 -25.9063 -230.196 -9.2715 -16.005 -8.82271 -81.227 594.245 -28.7247 205.39 -9.66863 -13.3904 -9.3686 73.571 -289.313 -1237.4 +2 -0.210962 -0.0446165 -1.25724 -0.537237 -0.0965562 1.21588 -3.75775 -0.115083 -1.32256 -0.148512 -0.829083 -1.85787 -0.149309 -1.05246 -0.114255 -0.921303 50.4038 -2.33365 17.0465 -1.63879 9.974 -20.4161 3.90172 -7.02922 1.72445 -4.14278 6.53645 -0.636478 1.8116 -0.320902 0.7701 -50.2284 -1.11488 -17.4144 -0.335279 -1.45134 -0.366766 -6.21309 -58.3771 -3.15564 -28.5749 -1.17108 -2.42264 -1.17061 -15.5574 -1515.24 41.704 -510.304 15.5642 28.4296 14.3141 -173.652 -582.159 69.2485 -199.108 25.3202 29.1296 23.815 -69.6883 -596.868 -1805.34 -0.20443 -0.0417733 -1.2239 -0.520884 -0.0964478 1.18302 -3.64746 -0.111859 -1.28384 -0.144347 -0.804849 -1.7726 -0.145136 -1.012 -0.111048 -0.888966 49.0366 -2.26862 16.5839 -1.59307 9.70364 -19.8223 3.79421 -6.82495 1.67715 -4.02211 6.44156 -0.618538 1.79022 -0.311804 0.766112 -48.7813 -1.08367 -16.9132 -0.32588 -1.41068 -0.35649 -6.03461 -56.0491 -3.06745 -27.5455 -1.13837 -2.35465 -1.13792 -15.0466 -1473.83 40.5412 -496.357 15.1305 27.6358 13.9151 -168.905 -565.488 67.3413 -193.409 24.6227 28.3316 23.1592 -67.695 -579.832 -1752.59 -0.178291 -0.0382483 -1.05089 -0.409064 -0.424813 1.19067 -3.1767 0.078729 -1.08471 0.0162633 -0.620757 -1.59797 -0.162008 -0.285261 -0.168035 -0.165146 42.1267 -0.553174 14.1442 -0.629046 8.20465 -15.5483 -1.0914 -4.01342 -1.19499 -1.90043 28.5894 -0.842713 9.63845 -0.406067 5.97494 -42.4659 0.626425 -14.4258 0.293824 0.0370841 0.228726 -5.01408 -50.2666 -3.41996 -11.5694 -1.20294 -3.54969 -1.08841 -0.470825 -1266.37 6.85606 -424.426 3.56587 8.91981 2.58217 -143.142 -443.382 -24.5143 -126.169 -5.46166 -25.5091 -6.85303 -26.6222 -504.649 -1528.76 -0.172972 -0.0363063 -1.02259 -0.396922 -0.414441 1.15811 -3.08527 0.0765633 -1.05351 0.0158377 -0.60286 -1.53514 -0.157498 -0.271164 -0.163354 -0.156843 40.9752 -0.537664 13.7575 -0.611453 7.98054 -15.1019 -1.06075 -3.897 -1.16156 -1.84456 27.8439 -0.819183 9.38698 -0.394696 5.81876 -41.2584 0.60921 -14.0158 0.28573 0.036282 0.22244 -4.87163 -48.4834 -3.32474 -11.1185 -1.16945 -3.4508 -1.0581 -0.414256 -1231.58 6.66253 -412.768 3.46584 8.66949 2.50944 -139.21 -430.797 -23.8271 -122.572 -5.30756 -24.7962 -6.66037 -25.8506 -490.388 -1484.89 -0.237924 -0.0425503 -1.46073 -0.704702 0.320578 1.26956 -4.23476 -0.0626806 -1.25187 -0.118947 -0.685939 -1.75085 -0.142669 -0.401482 -0.0631863 -0.0348081 58.5779 -1.67209 19.7274 -1.40118 11.5114 -26.768 2.26795 -8.80431 0.961452 -4.24696 -21.4609 -1.25943 -7.60546 -0.740062 -4.48049 -56.5901 -0.659016 -17.4936 -0.187831 -1.2039 -0.149034 -4.93213 -54.792 -3.01485 -14.45 -0.93437 -1.34807 -0.980875 -2.32052 -1761.12 27.6246 -591.44 11.8814 22.9514 9.79137 -200.238 -763.164 36.6501 -253.185 16.1683 13.4855 14.042 -83.1982 -672.378 -2005.84 -0.22984 -0.0378697 -1.42356 -0.68199 0.306086 1.23622 -4.10408 -0.0608717 -1.2127 -0.115547 -0.664213 -1.62874 -0.138643 -0.365776 -0.0613505 -0.019051 57.0202 -1.62505 19.2026 -1.36173 11.2058 -25.9654 2.20659 -8.53981 0.935923 -4.11659 -20.6774 -1.22388 -7.3316 -0.719104 -4.31836 -54.9026 -0.64011 -16.9688 -0.182403 -1.16961 -0.144674 -4.7819 -51.7269 -2.92977 -13.533 -0.907965 -1.30893 -0.953186 -2.08332 -1713.62 26.845 -575.485 11.5474 22.3032 9.51539 -194.834 -740.854 35.6628 -245.777 15.7304 13.1331 13.6628 -80.7587 -652.678 -1944.36 -0.510694 1.66758 1.5964 -2.69318 -7.01044 -0.163633 -9.06707 -0.810907 -3.54515 -0.868535 -2.48023 70.2852 -0.711687 23.0221 -0.0684144 13.3627 -63.7936 -1.65652 -20.831 -0.709987 -11.9636 -102.248 -2.74386 -36.6255 -5.23564 -25.9071 471.925 0.630677 154.216 1.03454 91.6915 -121.064 -7.44228 -45.1297 -2.66128 -8.04852 -2.80022 -18.2039 2217.43 -14.2523 731.145 -4.58366 -0.598687 -4.642 238.422 1915.68 39.5796 630.268 11.1661 19.7915 12.7756 204.508 -2914.62 -76.8847 -1023.89 -26.3977 -117.86 -30.8991 -377.874 -1437.82 1597.38 -0.488323 1.64068 1.53367 -2.60098 -6.84697 -0.148782 -8.74245 -0.788028 -3.42224 -0.843889 -2.39651 68.7424 -0.691564 22.5194 -0.0660566 13.0738 -61.6546 -1.60688 -20.1298 -0.687069 -11.5563 -99.0793 -2.65928 -35.4974 -5.08415 -25.1191 459.877 0.616642 150.287 1.00825 89.3578 -117.054 -7.2324 -43.6588 -2.58627 -7.82033 -2.72131 -17.6248 2164.48 -13.849 713.721 -4.45383 -0.572408 -4.51057 232.765 1855.14 38.4076 610.314 10.8315 19.178 12.3968 198.009 -2827.46 -74.5912 -993.359 -25.608 -114.472 -29.9851 -366.664 -1392.14 1585.38 0.780139 -1.78629 0.108423 5.40424 6.18252 -2.291 13.826 1.38878 4.94045 1.27578 3.13114 -75.5207 1.1242 -25.1259 0.560608 -15.0808 -4.75748 8.75248 -1.91415 4.50576 -1.81814 205.143 5.71969 67.0152 7.66622 43.7103 -416.886 0.407833 -136.795 -1.26325 -81.9297 184.495 12.705 64.6306 4.42881 11.8387 4.61126 23.6124 -2385.04 22.8655 -794.594 7.41548 10.8755 7.44824 -264.562 147.133 -174.874 55.6558 -60.5454 -89.8397 -58.7512 22.8098 5847.38 158.329 1931.18 59.3736 182.495 56.0672 629.689 2190.5 68.1715 0.740463 -1.77927 0.145972 5.21588 6.07909 -2.25013 13.2818 1.34941 4.74937 1.23917 3.01147 -74.3197 1.09217 -24.7276 0.544048 -14.8422 -5.43825 8.50159 -2.13247 4.3737 -1.93369 198.721 5.54243 64.9097 7.4398 42.3451 -407.611 0.388924 -133.765 -1.23348 -80.1175 177.944 12.345 62.3563 4.30333 11.4994 4.48061 22.7942 -2337.67 22.2136 -778.829 7.20386 10.5526 7.23578 -259.324 159.339 -169.861 59.551 -58.8115 -87.2059 -57.0681 23.9969 5671.29 153.583 1872.93 57.6003 177.171 54.3868 610.621 2116.97 -4.71255 -0.128848 1.04535 2.9268 3.02433 1.09113 -6.30921 -2.34965 -0.386195 -1.20376 -0.433578 -1.06361 43.6375 -0.793637 13.553 -0.280128 7.49583 -117.568 6.3331 -38.5074 5.7857 -21.5826 114.77 -4.04423 32.7985 -0.645912 18.232 -74.1192 -3.30921 -30.8172 -2.57374 -21.1696 -31.6503 -3.49935 -14.3292 -1.50004 -3.94633 -1.62485 -7.38228 1372.3 -16.2445 436.903 -4.97944 -5.37029 -5.1346 131.879 3536.62 -115.083 1165.94 -40.2071 -105.634 -38.4066 380.253 3271.1 -49.1704 991.069 -45.3956 8.26097 -35.7855 259.291 -377.549 2406.38 -0.13693 0.988884 2.87183 2.91559 1.10483 -6.14887 -2.38838 -0.376037 -1.2053 -0.422345 -1.05532 41.8499 -0.772173 12.9842 -0.273013 7.17184 -114.832 6.15219 -37.6148 5.62066 -21.0912 111.114 -3.94411 31.7293 -0.636917 17.6276 -73.5416 -3.22234 -30.4564 -2.50576 -20.8797 -31.6985 -3.40723 -14.2431 -1.46016 -3.84394 -1.58157 -7.28306 1322.11 -15.8055 420.733 -4.84518 -5.23509 -4.99601 126.865 3449.06 -111.786 1137.12 -39.0566 -102.612 -37.3067 370.883 3171.39 -48.0356 960.549 -44.2184 7.86228 -34.8741 251.063 -375.332 2293.77 0.285079 -0.270056 0.873055 1.18072 1.3252 -1.04671 5.06933 0.259857 1.79233 0.314149 1.21988 -11.42 0.0333158 -3.54866 -0.00401384 -1.8544 -35.0554 2.92487 -11.8646 2.40408 -6.41622 44.8425 4.9744 14.028 3.41757 9.31523 -89.2913 -0.511904 -29.889 -0.711699 -18.0663 67.7213 2.43621 23.5523 0.82835 2.97199 0.850187 8.40966 -360.685 0.585646 -114.895 0.128458 -0.221083 0.217734 -34.8186 1054.37 -55.0872 355.271 -17.8367 -45.1037 -18.0135 120.871 1278.41 105.426 410.407 32.735 73.0147 32.6521 125.331 804.508 1325.19 0.274343 -0.269237 0.855204 1.14194 1.29912 -1.02123 4.90351 0.252516 1.73414 0.305245 1.1809 -11.2434 0.032259 -3.49707 -0.00406129 -1.83115 -34.2106 2.84248 -11.5781 2.33629 -6.26431 43.4841 4.83351 13.6002 3.32063 9.03289 -87.1737 -0.498898 -29.18 -0.692786 -17.6374 65.6183 2.36745 22.8235 0.80496 2.88785 0.826175 8.1508 -353.627 0.566613 -112.692 0.123961 -0.218288 0.21077 -34.1824 1027.68 -53.5338 346.271 -17.3334 -43.8305 -17.5055 117.804 1240.77 102.446 398.288 31.8073 70.9486 31.7268 121.603 780.192 1277.3 -0.409045 0.395623 -1.29436 -1.81132 -1.11628 1.17182 -7.27036 -0.360469 -2.40885 -0.307764 -1.46816 16.7463 0.137937 5.84034 0.394788 3.75882 51.9855 -3.05309 17.3931 -2.39671 9.31018 -68.7826 -6.68855 -21.0835 -4.83769 -13.9678 75.37 0.811432 25.6969 0.770114 16.0419 -97.1101 -3.38502 -32.3323 -1.09934 -2.98955 -1.15161 -10.6864 529.082 3.06627 181.915 1.07998 8.49606 1.08667 64.337 -1563.72 55.9529 -522.858 17.1858 43.4712 17.9953 -175.125 -1960.82 -143.805 -621.235 -46.3159 -104.304 -45.3169 -183.826 -1153.55 -1869.86 -0.3929 0.395966 -1.26925 -1.75085 -1.10343 1.14535 -7.02594 -0.350244 -2.32766 -0.298902 -1.41871 16.5197 0.134337 5.75779 0.384108 3.70239 50.76 -2.96625 16.9829 -2.32835 9.09613 -66.6802 -6.4981 -20.4331 -4.69985 -13.5397 73.8884 0.790949 25.1876 0.750157 15.7194 -94.0354 -3.28911 -31.3073 -1.06815 -2.90373 -1.11894 -10.3465 519.404 2.98597 178.539 1.05161 8.26609 1.0581 63.1114 -1524.69 54.3576 -509.805 16.6946 42.2277 17.4819 -170.752 -1902.74 -139.722 -602.756 -44.9977 -101.341 -44.0267 -178.301 -1118.16 -1799.11 -0.401036 0.385986 -1.26402 -1.76265 -1.14681 1.16179 -7.12858 -0.538102 -2.34984 -0.328155 -1.47017 16.3359 0.295945 5.77342 0.125799 3.43281 50.7644 -4.65843 16.7907 -2.77102 8.93186 -66.9361 -4.83886 -19.9434 -3.78506 -13.2062 77.4083 1.12492 26.7588 0.823455 16.8677 -95.2188 -4.96502 -31.5953 -1.81372 -3.16652 -1.7406 -10.3425 516.087 6.38221 179.05 2.33075 2.83908 2.24765 64.3598 -1526.97 88.2456 -506.683 27.193 51.0794 28.36 -167.131 -1908.2 -108.189 -593.648 -31.1957 -83.9584 -31.179 -167.544 -1131.1 -1840.31 -0.385332 0.386082 -1.23926 -1.70399 -1.13228 1.13533 -6.89003 -0.522961 -2.27094 -0.318742 -1.42106 16.1098 0.287952 5.68912 0.122567 3.38325 49.563 -4.52717 16.3939 -2.69237 8.7263 -64.8938 -4.69993 -19.3276 -3.67658 -12.8011 75.8426 1.09565 26.2109 0.801955 16.5167 -92.2139 -4.82538 -30.5967 -1.76274 -3.07593 -1.69162 -10.0141 506.543 6.20973 175.677 2.26763 2.76575 2.18681 63.1082 -1488.76 85.7568 -494.012 26.4249 49.6267 27.5598 -162.958 -1851.74 -105.098 -575.991 -30.2984 -81.5633 -30.2825 -162.489 -1096.48 -1771.23 0.0117425 0.00840597 0.103422 0.0818947 -0.108552 -0.112088 0.208075 0.271191 0.05659 -0.023833 0.0384082 0.346257 -0.405572 0.150974 -0.452836 0.116865 -4.15136 2.01245 -1.40385 0.0799357 -0.944518 3.10858 -12.0273 1.3129 -5.48368 0.995655 7.28136 -10.4568 2.54719 -6.87705 1.58321 2.7764 2.42217 0.814294 0.832452 -0.205409 0.831849 0.192878 10.8399 -8.51856 4.36298 -2.57997 -9.51102 -2.65254 1.94495 124.849 -39.9107 42.0441 -12.486 -1.23815 -13.0936 14.2624 88.6058 -227.936 34.9182 -75.5675 -103.711 -74.3563 15.3721 32.9634 118.822 0.0111382 0.00751592 0.10118 0.079029 -0.10449 -0.109329 0.19982 0.263656 0.0541855 -0.0231909 0.0368359 0.32285 -0.394336 0.142176 -0.440292 0.110848 -4.04878 1.95651 -1.36911 0.0776092 -0.920886 3.01106 -11.694 1.27268 -5.33181 0.96568 7.04408 -10.1669 2.46474 -6.6864 1.5322 2.67726 2.35488 0.784267 0.809324 -0.199881 0.808736 0.185006 10.2492 -8.28258 4.14509 -2.50851 -9.24757 -2.57907 1.85857 121.638 -38.8013 40.9621 -12.1389 -1.20162 -12.7297 13.8949 85.9335 -221.62 33.8772 -73.4736 -100.838 -72.296 14.921 31.8518 114.43 -0.00745288 -0.0067394 -0.0550754 0.113676 -0.031431 0.0171675 -0.134189 0.12695 -0.0348012 0.112254 -0.0263424 -0.290591 0.036271 -0.0466179 0.0764615 -0.058833 2.20063 -0.446478 0.762253 -0.422839 0.441759 4.31686 -2.06045 1.43601 -1.20894 0.789115 2.09462 -1.27423 0.568313 -0.767373 0.278565 -1.80006 1.12835 -0.513249 0.399027 0.995972 0.387089 -0.119312 -9.23638 0.759165 -2.0253 0.314005 1.60308 0.26876 0.0248913 -66.0812 8.72688 -22.616 2.92104 8.28146 2.79917 -7.93176 123.064 -38.1339 41.1344 -14.1921 -22.2136 -13.4356 13.8414 -21.4283 -82.9195 -0.00753973 -0.00724449 -0.052888 0.109897 -0.0294521 0.0163225 -0.133084 0.123415 -0.0347157 0.109121 -0.026146 -0.297072 0.0352512 -0.0501824 0.0743245 -0.0601255 2.12637 -0.434228 0.736696 -0.411228 0.426807 4.18523 -2.00361 1.39217 -1.17563 0.764742 1.9993 -1.23901 0.540111 -0.746176 0.263354 -1.77346 1.09694 -0.506855 0.387917 0.968172 0.376309 -0.118661 -9.28574 0.737821 -2.07119 0.305199 1.55827 0.26121 -0.00996774 -63.9835 8.4875 -21.9002 2.84092 8.05409 2.72241 -7.68217 119.425 -37.0821 39.9172 -13.8006 -21.6018 -13.065 13.4314 -21.0419 -81.7751 -0.0207316 -0.0187814 -0.15532 0.320204 -0.0856138 0.043533 -0.37327 -0.00248287 -0.0879564 -0.013178 -0.028361 -0.809772 0.304863 -0.151896 0.237435 -0.107602 6.20635 -0.136497 2.0299 0.0797507 1.0879 12.16 1.04639 3.9553 0.698739 2.10636 5.70438 -1.80465 2.11064 -1.07901 1.26743 -5.00716 -0.0310745 -1.34881 -0.0326004 -0.130271 -0.0287706 -0.243544 -25.7379 6.39757 -6.10562 2.20104 4.97915 2.03267 -0.409633 -186.369 2.11423 -61.3821 0.924603 -2.13941 0.81777 -19.965 346.658 22.836 114.164 11.1705 15.4639 9.65933 37.1631 -59.6063 -230.768 -0.0209726 -0.0201842 -0.149178 0.309583 -0.0801614 0.0413002 -0.370192 -0.00245273 -0.0879624 -0.012868 -0.0290593 -0.827734 0.29637 -0.161186 0.230804 -0.112747 5.99746 -0.133079 1.96132 0.0772179 1.05022 11.7897 1.01653 3.83444 0.678736 2.04102 5.44269 -1.75495 2.01752 -1.04932 1.21147 -4.93313 -0.0305578 -1.3332 -0.0318163 -0.127152 -0.0280976 -0.244178 -25.8734 6.21934 -6.22001 2.13973 4.84009 1.97603 -0.493256 -180.463 2.06297 -59.4337 0.901436 -2.07365 0.797522 -19.329 336.414 22.1866 110.786 10.855 15.0232 9.38576 36.0598 -58.5311 -227.58 -0.110059 -0.143421 -0.664259 0.981131 0.981105 -0.392936 -1.98471 0.160689 -0.795853 0.196889 -0.535066 -6.15326 -0.188688 -2.17146 -0.0339292 -1.26126 26.5078 1.57538 8.67327 1.12806 4.83453 37.2074 -3.98768 13.5935 -2.6902 9.19007 -66.2945 -0.0488617 -20.8068 -0.0217775 -11.962 -26.6373 1.38468 -10.1016 0.459482 1.68676 0.49348 -4.17575 -195.265 -4.02725 -67.6655 -1.28555 -0.78765 -1.30316 -24.2052 -795.644 -34.2184 -262.119 -11.288 -24.9142 -10.9966 -85.2983 1060.22 -66.8395 377.506 -22.3539 -44.4967 -23.6674 142.896 -317.177 -1375.17 -0.112027 -0.151279 -0.634548 0.94321 0.972834 -0.388348 -1.97442 0.155994 -0.788827 0.191087 -0.529362 -6.2313 -0.183691 -2.19432 -0.0332699 -1.2763 25.5464 1.52942 8.35718 1.0948 4.65425 35.9719 -3.88227 13.1478 -2.61943 8.89263 -65.0926 -0.0496213 -20.4425 -0.022639 -11.7582 -26.2975 1.34415 -9.95556 0.446 1.63694 0.479025 -4.1054 -195.075 -3.92051 -67.5346 -1.25156 -0.771724 -1.26866 -24.1183 -769.045 -33.224 -253.335 -10.9597 -24.1837 -10.6766 -82.4262 1026.94 -65.0844 365.73 -21.7692 -43.3357 -23.0459 138.486 -311.936 -1356.79 0.109489 0.143044 0.655894 -0.981852 -0.930561 0.380759 1.97462 -0.15071 0.706194 -0.174222 0.471573 6.13776 0.181673 1.73708 0.113953 0.948361 -26.1722 -1.06976 -8.65848 -0.760797 -4.94253 -37.2346 4.70534 -13.5073 3.25893 -9.14285 62.8966 4.02348 19.6194 2.76973 10.7548 26.5026 -1.29597 9.2874 -0.46032 -1.48506 -0.451722 3.41757 194.78 3.8797 58.4851 1.27495 2.46895 1.21484 15.2696 785.554 24.0526 260.698 8.76864 17.5251 7.86679 86.1678 -1060.99 80.4787 -375.953 25.44 55.3057 27.7084 -140.942 315.578 1369.51 0.111487 0.150944 0.626385 -0.943882 -0.923742 0.376525 1.96473 -0.146292 0.701695 -0.169048 0.467655 6.2169 0.176871 1.77221 0.111075 0.972208 -25.2195 -1.03782 -8.3426 -0.737717 -4.75913 -35.9977 4.58004 -13.0638 3.1724 -8.8466 61.7907 3.91402 19.2886 2.69439 10.5849 26.1676 -1.2579 9.16429 -0.446812 -1.44082 -0.438423 3.36837 194.617 3.77706 58.6135 1.24126 2.40641 1.18279 15.4321 759.223 23.34 251.95 8.51018 16.9994 7.63361 83.2702 -1027.68 78.3455 -364.217 24.7698 53.8451 26.9749 -136.585 310.391 1351.34 -0.0788999 -0.104494 -0.429759 0.806147 -0.228988 0.160256 -1.42553 0.119998 -0.458763 0.0614238 -0.219279 -4.49677 -0.0117208 -1.33037 0.0764154 -0.770852 17.1281 1.29585 5.32768 1.19688 2.51684 30.57 -4.22418 10.5814 -2.23349 6.25234 15.1276 -1.79673 6.91872 -1.1363 5.06385 -19.1444 1.03533 -6.25355 0.317668 0.498421 0.358795 -1.99458 -142.839 -0.292094 -44.1063 0.0532908 1.55089 -0.0815143 -12.409 -513.89 -27.6773 -163.753 -8.93335 -25.4745 -9.20448 -49.5645 871.07 -72.9391 298.994 -23.0147 -37.0003 -23.944 105.691 -228.027 -995.041 -0.0809115 -0.111496 -0.408398 0.77483 -0.206796 0.150534 -1.42343 0.116471 -0.458625 0.0594348 -0.22084 -4.58009 -0.0115929 -1.36297 0.0740605 -0.791308 16.4639 1.25801 5.11674 1.16204 2.4084 29.5518 -4.11136 10.2305 -2.17476 6.04334 14.1755 -1.74867 6.54886 -1.10601 4.81632 -18.9471 1.00484 -6.1923 0.30824 0.482054 0.348201 -1.97728 -143.248 -0.288135 -44.3433 0.0504261 1.50292 -0.0806268 -12.5537 -495.847 -26.8717 -157.946 -8.67285 -24.7349 -8.93668 -47.7663 843.672 -70.9987 289.609 -22.4059 -36.0352 -23.3091 102.386 -224.678 -983.972 0.00210618 0.00154281 0.0157214 -0.02297 0.0112044 -0.0100064 0.0377527 -0.0743068 -0.018179 -0.18191 -0.0194184 0.0659786 0.142937 0.0478418 -0.364063 0.0142914 -0.629049 0.146925 -0.299231 0.325531 -0.177052 -0.872574 2.95441 0.0349241 1.71656 -0.146897 -0.750482 -2.68599 -0.038899 -1.99637 -0.0534755 0.505681 -0.661434 -0.105165 -0.239963 -1.62017 -0.285868 -0.21116 2.09154 3.00407 1.24083 0.901743 -7.64896 0.983609 0.757685 18.8981 -2.88123 8.09771 -1.18693 -6.46845 -0.927967 3.92378 -24.8779 55.9644 -2.13233 20.5401 32.4825 20.1872 3.62264 6.0153 22.0011 0.00209328 0.0016073 0.0151831 -0.0222359 0.010722 -0.0096717 0.0371113 -0.0722438 -0.0175385 -0.176862 -0.018797 0.0664029 0.138974 0.0472679 -0.353964 0.0143483 -0.609553 0.142871 -0.290247 0.316521 -0.171723 -0.846528 2.87252 0.0345783 1.66899 -0.142438 -0.723897 -2.61148 -0.0358916 -1.94099 -0.050832 0.495272 -0.643071 -0.101033 -0.233301 -1.57521 -0.277933 -0.204892 2.08089 2.9208 1.22224 0.876749 -7.43677 0.956345 0.741969 18.3329 -2.80173 7.85941 -1.15415 -6.28941 -0.902366 3.81037 -24.1529 54.4132 -2.06135 19.9708 31.5823 19.6277 3.52622 5.8807 21.57 -0.119838 -0.0620057 -1.00116 -0.953489 0.821866 1.1981 -2.12189 -0.523719 -0.727298 -0.152002 -0.412491 -2.52543 -0.0962944 -0.831852 0.0556704 -0.493841 40.198 -5.1818 13.7314 -2.09244 9.0395 -36.1937 5.86171 -11.9393 1.62002 -6.57874 -55.0584 -3.83169 -18.0941 -1.75082 -10.5684 -28.3059 -4.71818 -9.64043 -1.67175 -1.42648 -1.64098 -3.34456 -78.7532 -2.04769 -26.0606 -0.852188 1.14066 -0.73715 -8.54505 -1209.04 99.7973 -409.916 31.8923 38.4082 33.2898 -141.294 -1031.66 102.709 -342.92 39.5595 24.3233 36.3066 -113.275 -336.024 -1131.11 -0.113316 -0.0527469 -0.980584 -0.920223 0.787009 1.16889 -2.03454 -0.509043 -0.697544 -0.147569 -0.395231 -2.29697 -0.0934736 -0.755862 0.0543059 -0.448288 39.2272 -5.03665 13.3987 -2.03315 8.81823 -35.0602 5.70244 -11.5644 1.57754 -6.36918 -53.1258 -3.72407 -17.4568 -1.70132 -10.1937 -27.2668 -4.58598 -9.28764 -1.62492 -1.38498 -1.59498 -3.22285 -73.2405 -1.98775 -24.2258 -0.827498 1.11279 -0.71566 -7.9358 -1178.39 97.0006 -399.512 30.9981 37.3178 32.357 -137.698 -1000.58 99.9231 -332.578 38.4848 23.6952 35.3219 -109.849 -324.44 -1087.15 0.0104623 0.00764277 0.0784149 -0.114537 0.0555606 -0.0493988 0.187692 0.00762444 0.0422388 0.0602267 0.0189686 0.327742 0.319812 0.160046 0.498381 0.105434 -3.13678 0.0747404 -1.09132 -0.0835451 -0.612268 -4.35026 1.10892 -0.962883 0.40254 -0.359146 -3.71922 -1.69599 -1.14932 -0.865804 -0.787738 2.51475 0.0724416 0.659489 0.0103545 0.543249 -0.00748186 0.0875619 10.3988 6.72327 4.53619 2.28329 10.476 2.29544 2.24843 94.2283 -1.1835 32.3451 -0.197042 1.94805 -0.156612 11.391 -124.023 20.0333 -32.2476 10.2725 6.87464 9.12022 -4.19292 29.9183 109.429 0.0104333 0.00804649 0.075653 -0.110803 0.0530345 -0.0477006 0.184814 0.00742538 0.04185 0.0585741 0.0189178 0.331589 0.310954 0.159928 0.484574 0.105112 -3.03802 0.0727854 -1.05712 -0.0811253 -0.592884 -4.21902 1.07844 -0.932603 0.391576 -0.346971 -3.58295 -1.64885 -1.10637 -0.841715 -0.759231 2.46576 0.070543 0.648175 0.0101058 0.528341 -0.00723437 0.0874981 10.3822 6.53706 4.50119 2.22005 10.1858 2.23186 2.21647 91.3791 -1.15304 31.3693 -0.19237 1.89196 -0.153046 11.0487 -120.382 19.4828 -31.2853 9.98942 6.68777 8.8691 -4.0534 29.2735 107.421 0.172616 0.022384 0.98773 0.448976 0.573252 -1.20887 3.07468 -0.187328 1.17609 -0.0618021 0.721949 0.926528 0.154638 0.553793 0.136775 0.447679 -39.5995 -1.6592 -13.2284 -0.419252 -7.55381 17.0622 1.92116 4.97469 1.47045 2.58828 -38.5829 -0.223035 -12.7331 -0.210604 -7.47589 41.098 -1.59686 15.0862 -0.5718 -0.446491 -0.573002 5.95871 29.054 3.25836 14.8386 1.05876 2.8848 1.06467 8.27293 1190.45 37.2251 397.632 11.686 11.8666 11.6664 133.172 486.523 40.6569 149.291 6.92825 31.0175 11.2099 40.768 488.37 1430 0.167265 0.0204356 0.961602 0.435323 0.559478 -1.17605 2.98439 -0.182159 1.14179 -0.0601264 0.700902 0.872937 0.150323 0.529115 0.13295 0.429653 -38.5267 -1.61344 -12.87 -0.407846 -7.34949 16.5661 1.8673 4.82901 1.42924 2.51172 -37.5843 -0.217087 -12.4039 -0.204928 -7.28291 39.9134 -1.55281 14.6528 -0.556024 -0.434449 -0.557196 5.78835 27.662 3.16744 14.2312 1.02921 2.80413 1.03496 7.97794 1157.94 36.1977 386.774 11.3636 11.5419 11.3445 129.535 472.595 39.5183 145.004 6.73215 30.1491 10.895 39.5873 474.426 1388.12 0.251661 0.0232916 1.50511 0.843094 -0.258714 -1.34327 4.47749 -0.0704505 1.4373 -0.0052587 0.885339 0.929441 0.0899004 0.215733 -0.169479 0.22071 -60.3672 -0.237397 -20.4318 0.545182 -11.6603 32.0209 -2.76796 11.1194 -0.854848 6.44549 17.2701 1.15797 5.98879 0.523342 3.52377 59.8257 -0.521944 19.5069 -0.291181 0.104959 -0.235817 6.25923 28.7756 1.89776 7.62177 0.709799 -3.55066 0.622342 1.22013 1815.02 10.8208 611.581 3.20246 -5.64047 2.73733 208.322 912.889 -44.8881 314.025 -21.792 -10.5181 -17.1683 111.713 710.774 2046.78 0.242716 0.0180113 1.46778 0.815518 -0.244123 -1.30849 4.33579 -0.0685899 1.39155 -0.00524645 0.857207 0.806287 0.0873149 0.17722 -0.164889 0.195006 -58.7815 -0.2317 -19.8947 0.529289 -11.355 31.0531 -2.69323 10.7841 -0.832644 6.25006 16.5418 1.12503 5.73939 0.508254 3.37591 58.0103 -0.5083 18.9133 -0.283395 0.100857 -0.229577 6.06783 25.9315 1.84319 6.72686 0.689464 -3.4545 0.604439 0.957463 1766.45 10.5385 595.212 3.1196 -5.46854 2.66727 202.743 886.055 -43.6817 304.804 -21.2014 -10.255 -16.7058 108.44 689.669 1982.28 -0.227057 -0.0287946 -1.31939 -0.673577 -0.106316 1.27644 -4.0427 0.147635 -1.20596 -0.11079 -0.703249 -1.18196 0.0911412 -0.287497 -0.238454 -0.0501841 52.9046 1.99837 17.8497 0.49341 10.1188 -25.5919 1.86311 -8.89051 0.946692 -4.72304 7.22087 1.36359 2.14092 0.634915 1.37364 -54.0295 1.22015 -16.7991 0.451518 -1.12472 0.461436 -4.82561 -36.958 1.90359 -10.0906 0.740236 -5.02417 0.645006 -1.85996 -1590.51 -45.3584 -534.802 -14.1897 -14.5176 -14.4019 -181.483 -729.692 29.2353 -251.075 15.9944 13.4144 12.0791 -89.5117 -641.989 -1876.57 -0.219641 -0.0253572 -1.28531 -0.652508 -0.107589 1.24245 -3.9206 0.143594 -1.16916 -0.107642 -0.681708 -1.09373 0.088666 -0.261001 -0.231778 -0.0376414 51.4877 1.94345 17.3715 0.480166 9.84845 -24.8367 1.81259 -8.62862 0.921293 -4.58256 7.16257 1.32625 2.12899 0.617633 1.36408 -52.4421 1.18679 -16.3033 0.43916 -1.09285 0.44881 -4.68164 -34.7679 1.8519 -9.42151 0.720076 -4.88351 0.627484 -1.67807 -1547.41 -44.1106 -520.307 -13.7996 -14.1238 -14.0058 -176.563 -708.591 28.4464 -243.82 15.5587 13.0587 11.7519 -86.9297 -623.392 -1820.12 0.037017 0.0615977 0.0810011 -0.700329 0.0737351 0.619843 0.677382 0.0579537 0.244407 0.0943651 0.143607 2.68573 -0.110721 0.99241 0.18975 0.629615 -3.15806 -0.430099 -1.05184 -0.474784 -0.50659 -26.5527 -1.886 -8.67995 -0.871972 -5.25454 -4.70945 5.46907 -1.56295 4.14194 -0.82025 9.13468 0.533057 3.21965 0.195647 0.864735 0.210503 1.18146 85.6698 -2.29878 30.6196 -0.69995 4.02018 -0.749031 11.5563 94.0425 8.92697 31.3495 2.43993 9.78282 2.51883 10.4393 -756.558 -42.2696 -249.973 -15.6688 -21.3281 -14.0603 -81.7644 109.026 520.171 0.0398576 0.0690057 0.0700603 -0.672656 0.0571032 0.607513 0.693066 0.0565299 0.249217 0.0920108 0.146661 2.8028 -0.107469 1.02888 0.184705 0.650676 -2.89625 -0.416426 -0.964482 -0.460095 -0.45696 -25.6594 -1.8297 -8.38629 -0.84483 -5.07603 -4.08841 5.31902 -1.35571 4.0282 -0.698892 9.18859 0.519908 3.23366 0.19079 0.843094 0.205257 1.18371 87.3188 -2.23122 31.115 -0.679261 3.91324 -0.726993 11.6859 87.9429 8.64441 29.3141 2.36053 9.48102 2.43745 9.75966 -732.593 -41.0213 -242.033 -15.2071 -20.6803 -13.6435 -79.1528 108.741 520.964 -0.00994614 -0.0171832 -0.0245689 0.176164 0.0636882 -0.176363 -0.181866 -0.116335 -0.0828855 -0.0758756 -0.0500255 -0.747431 -0.0291498 -0.213245 -0.0376443 -0.150864 0.961655 1.12936 0.379401 0.765361 0.195792 6.67849 1.97627 2.56067 0.664103 1.26225 -4.34735 3.0633 -1.7745 2.18438 -1.01861 -2.45191 -1.04138 -1.01812 -0.376803 -0.682653 -0.368567 -0.467319 -23.8237 -0.620193 -7.19283 -0.267418 -0.800183 -0.224278 -1.92362 -28.6755 -22.7258 -10.7436 -7.65472 -15.4193 -7.40962 -4.38883 190.281 39.1888 70.0483 17.0812 13.8215 14.6043 27.9958 -29.2608 -141.691 -0.0106784 -0.0190831 -0.0216211 0.169128 0.0657243 -0.172739 -0.185808 -0.113156 -0.0836077 -0.0738398 -0.0504724 -0.776635 -0.0283886 -0.224011 -0.0366568 -0.156721 0.889569 1.09759 0.353712 0.743738 0.181087 6.45238 1.92042 2.47586 0.644914 1.21869 -4.35463 2.97792 -1.76801 2.12351 -1.01607 -2.464 -1.01292 -1.01681 -0.366501 -0.664331 -0.358499 -0.463486 -24.2122 -0.603986 -7.34384 -0.260334 -0.779179 -0.218388 -1.98761 -26.9701 -22.0864 -10.1417 -7.43937 -14.9838 -7.20111 -4.16542 184.226 38.0822 67.8432 16.6004 13.4235 14.1923 27.1297 -29.1632 -141.729 -0.000917808 -0.00227235 0.000709023 0.0327772 -0.132628 0.0586428 -0.0171071 -0.000228502 -0.00819453 0.010936 -0.00092944 -0.0996356 0.248682 -0.00305932 0.250269 0.0315716 -0.0321834 -0.312371 -0.00784767 -0.182586 -0.107197 1.24307 -0.586047 0.510295 -0.0774969 0.371836 8.90761 -0.214938 2.52936 -0.108279 1.23039 -0.232048 -0.0024603 -0.0997908 -0.0143278 0.0968714 -0.017653 -0.0498895 -3.18385 5.22431 -0.428507 1.77582 5.25745 1.72904 0.273953 1.00514 6.26329 0.277553 2.23837 3.66203 2.33903 0.0684873 35.4215 -10.8431 13.6799 -5.41209 -1.25118 -4.95546 5.87207 -2.77755 -15.7981 -0.00105726 -0.00259806 0.00106009 0.0315164 -0.128328 0.0568092 -0.0181025 -0.000229989 -0.00846142 0.0106215 -0.00120372 -0.10504 0.241777 -0.00570312 0.243319 0.0290534 -0.03872 -0.303782 -0.010111 -0.177587 -0.105741 1.2019 -0.569964 0.493885 -0.0754737 0.360126 8.63965 -0.209046 2.45222 -0.105324 1.19206 -0.238714 -0.00246181 -0.101428 -0.0139547 0.0940849 -0.0171887 -0.0499989 -3.26718 5.07926 -0.473957 1.72652 5.11145 1.68104 0.247161 1.12614 6.09107 0.319572 2.17679 3.56176 2.27465 0.0832216 34.312 -10.5456 13.2576 -5.26314 -1.21888 -4.81917 5.69455 -2.8173 -16.0089 -0.184569 -0.129085 -1.27243 0.0717922 1.09948 0.559217 -3.29607 -0.0273079 -1.11447 0.0711542 -0.678353 -5.45662 0.106979 -2.10999 0.092441 -1.47774 50.9682 -0.243121 17.1718 0.0570963 9.82162 2.70399 2.64098 1.46874 1.58353 1.28494 -74.013 1.89854 -24.3475 1.45101 -14.703 -44.0949 -0.321745 -14.8811 -0.113308 0.522047 -0.0903571 -5.09682 -172.319 2.19323 -63.5986 0.794356 1.87707 0.823365 -25.1605 -1531.75 -0.240815 -514.556 1.63527 -5.60007 0.717088 -174.14 76.8723 50.8642 36.5178 18.9452 30.5898 18.1339 19.8595 -524.207 -1891.32 -0.180722 -0.128501 -1.23429 0.0670893 1.07378 0.54211 -3.21599 -0.0266109 -1.08738 0.0690945 -0.661853 -5.36826 0.103953 -2.07251 0.0898059 -1.44942 49.4974 -0.236952 16.6765 0.0550127 9.53753 2.57743 2.56642 1.41061 1.53864 1.23853 -72.1216 1.84535 -23.7261 1.41039 -14.3276 -42.973 -0.31336 -14.5023 -0.110353 0.506798 -0.0880458 -4.96698 -168.863 2.13115 -62.2767 0.771906 1.82351 0.800114 -24.6107 -1488.12 -0.222639 -499.902 1.59377 -5.43474 0.700989 -169.182 73.7599 49.4286 35.1742 18.4109 29.7229 17.6221 19.1956 -510.569 -1843.87 -0.104399 -0.0773764 -0.667971 0.195897 -0.374359 0.736372 -1.86794 0.107264 -0.566189 0.0157784 -0.316901 -3.28961 0.0756583 -1.0082 -0.19258 -0.508197 26.7367 0.426626 9.11548 0.260346 5.19625 7.41858 -1.62857 2.04572 -0.431675 1.18865 25.0756 -1.21519 7.60782 -0.65217 4.58647 -25.0053 0.911616 -7.85575 0.328089 0.0769407 0.310105 -2.30608 -104.081 1.55662 -32.8631 0.589392 -4.08612 0.541467 -9.79515 -803.33 -11.2294 -272.015 -3.46671 -7.55292 -3.48203 -93.4675 211.291 -29.1774 62.598 -8.93453 -6.88288 -8.82546 15.2333 -297.361 -1089.09 -0.103013 -0.07879 -0.64605 0.187243 -0.358281 0.714052 -1.82959 0.104217 -0.555011 0.0152382 -0.31086 -3.27317 0.0734891 -1.00523 -0.187324 -0.509144 25.9272 0.414113 8.83995 0.252532 5.03824 7.15158 -1.58497 1.96831 -0.420859 1.14288 24.1887 -1.18213 7.33283 -0.634524 4.42077 -24.4318 0.885695 -7.67821 0.318768 0.0738922 0.301273 -2.25579 -102.766 1.51196 -32.4767 0.572547 -3.97457 0.525956 -9.69925 -779.687 -10.9043 -264.015 -3.36599 -7.33154 -3.38096 -90.7229 204.267 -28.3978 60.469 -8.69733 -6.71396 -8.59119 14.6765 -290.183 -1064.83 0.171113 0.127799 1.12206 -0.167642 -0.63179 -0.549497 3.05945 0.000833662 0.837729 -0.0266983 0.514661 5.42074 0.0110293 1.57254 -0.101218 0.944897 -44.925 -0.100385 -15.0529 -0.28174 -8.5325 -6.33413 0.949438 -1.97459 0.360729 -1.67912 42.6111 3.69265 14.9956 1.77144 9.28615 40.9458 0.0802305 12.0647 0.0298957 -0.133717 -0.0270885 3.00144 171.378 0.28621 52.2433 -0.0655074 -2.06171 0.0646389 14.1609 1349.94 6.5162 451.817 0.000931775 9.57169 1.4294 151.835 -180.267 16.5292 -57.7346 7.31833 5.73019 6.11621 -17.5335 486.867 1785.44 0.168361 0.128954 1.08646 -0.158741 -0.621786 -0.531752 2.99236 0.000905122 0.820469 -0.0258224 0.504015 5.36914 0.0108169 1.56191 -0.0982991 0.938546 -43.5892 -0.0967015 -14.6054 -0.273142 -8.27752 -6.07761 0.925165 -1.89254 0.35225 -1.61565 41.6821 3.59108 14.6641 1.72289 9.07943 39.9686 0.0788484 11.7833 0.0293598 -0.128801 -0.0260321 2.93624 168.7 0.280238 51.4874 -0.0630324 -2.00218 0.0634979 14.0002 1310.7 6.31745 438.686 -0.00514056 9.29052 1.38381 147.423 -173.73 16.1099 -55.6147 7.12935 5.60027 5.96044 -16.8699 474.776 1743.77 -0.00754581 -0.00660881 -0.0557686 0.105709 -0.0320871 0.0215728 -0.13576 -0.0714632 -0.0478055 -0.145917 -0.00835338 -0.284624 0.135074 -0.153247 0.137852 -0.116288 2.22885 0.172283 0.745169 0.684127 0.403563 4.0143 2.99752 1.16302 2.29148 0.513472 2.13996 -2.85941 0.58876 -1.43876 0.39353 -1.82068 -0.640239 -0.631388 -0.215116 -1.30529 -0.239358 -0.22433 -9.04328 2.83529 -4.24318 0.849617 2.89311 0.876927 -2.21682 -66.9339 -3.6755 -22.3695 -1.13184 -13.9038 -1.12574 -7.4818 114.439 57.9657 34.9743 18.5798 44.2894 19.7157 9.45546 -21.671 -83.1009 -0.00761102 -0.00707256 -0.0536049 0.102192 -0.0301619 0.0206295 -0.134441 -0.0694943 -0.0473022 -0.141888 -0.00862115 -0.290326 0.131315 -0.153538 0.134014 -0.115797 2.15467 0.167381 0.720373 0.665046 0.389846 3.89183 2.91411 1.12701 2.22772 0.496905 2.0458 -2.78022 0.5608 -1.39894 0.375617 -1.79199 -0.622599 -0.621208 -0.20919 -1.26925 -0.232762 -0.220593 -9.07815 2.75638 -4.22093 0.825963 2.81255 0.852516 -2.18729 -64.8297 -3.57108 -21.6664 -1.09961 -13.516 -1.0937 -7.24661 111.053 56.3527 33.9329 18.0626 43.0571 19.167 9.16881 -21.2644 -81.8763 0.00870866 0.00762865 0.0643952 -0.122057 0.0369969 -0.0248227 0.156672 0.129877 0.0506466 0.225632 0.00684411 0.328496 0.0421259 0.134831 0.176694 0.0869637 -2.57367 -0.383511 -0.872582 -0.732176 -0.469507 -4.63512 -2.05846 -1.34916 -1.87143 -0.542606 -2.46751 -1.24919 -0.711577 -0.618772 -0.429975 2.10109 1.16141 0.688318 0.399139 2.01654 0.41729 0.217637 10.4367 0.888505 4.01375 0.375372 3.71672 0.389436 1.70753 77.2895 7.94286 26.0735 2.77796 14.8967 2.5591 8.89206 -132.138 -40.2604 -40.5026 -14.3925 -36.4137 -14.1612 -10.9267 25.0085 95.9001 0.00878196 0.00815923 0.0619015 -0.118 0.0347833 -0.0237386 0.155133 0.12629 0.0501854 0.219395 0.00722716 0.334979 0.0409723 0.136301 0.171811 0.0876879 -2.48811 -0.372732 -0.843645 -0.711746 -0.453589 -4.4938 -2.00105 -1.30743 -1.81928 -0.524889 -2.35915 -1.21441 -0.6785 -0.601519 -0.410022 2.06784 1.12933 0.677638 0.388116 1.96081 0.405765 0.214451 10.4749 0.864173 4.01189 0.365065 3.61401 0.378738 1.69682 74.8617 7.71972 25.2554 2.69996 14.4811 2.48718 8.61369 -128.23 -39.1376 -39.2973 -13.9912 -35.3993 -13.7663 -10.5956 24.5379 94.4793 -0.053608 -0.0352157 -0.468221 -0.399028 0.449151 0.531939 -0.949613 0.00723648 -0.350744 0.0486306 -0.213445 -1.44625 -0.915569 -0.455449 -0.348698 -0.273816 18.7962 -0.967792 5.9929 -0.583312 3.91641 -15.1467 -3.98293 -4.92735 -3.31424 -2.66234 -30.1157 -6.69517 -10.1017 -3.1884 -5.94583 -12.6696 0.0421165 -4.54012 0.0998214 0.40141 0.0697666 -1.72912 -45.2296 -19.2522 -14.5277 -6.56485 -7.3437 -6.52704 -4.46981 -565.299 17.5042 -183.089 7.0255 10.0422 5.96011 -57.4882 -431.741 -79.392 -142.194 -35.7506 -65.7292 -30.8011 -46.1159 -150.414 -531.496 -0.0507807 -0.031079 -0.458249 -0.385102 0.431638 0.518871 -0.911328 0.00709939 -0.337 0.047373 -0.205086 -1.33974 -0.890114 -0.420636 -0.338952 -0.252869 18.3353 -0.940347 5.84686 -0.566607 3.82013 -14.6723 -3.87108 -4.77235 -3.2213 -2.57714 -29.1104 -6.50892 -9.76476 -3.09958 -5.74674 -12.2117 0.0415154 -4.3784 0.0972502 0.391089 0.0680369 -1.66903 -42.58 -18.7169 -13.6587 -6.38233 -7.13845 -6.34558 -4.18981 -550.831 17.0066 -178.415 6.82659 9.75316 5.79081 -56.0291 -418.733 -77.1638 -137.902 -34.7497 -63.8867 -29.9376 -44.7177 -145.293 -511.48 0.553264 -1.09825 -0.209091 0.642521 1.43428 1.61302 9.86345 0.445743 3.79548 0.667543 2.54742 -46.151 1.07192 -14.7483 0.520355 -8.45902 8.38198 -0.89725 2.53303 -0.863023 1.21659 24.4357 3.94371 10.468 3.39025 7.55762 -96.4385 1.83193 -31.2793 0.829257 -18.3375 131.879 4.20716 48.6103 1.5661 6.2853 1.68803 19.3357 -1454.58 22.0639 -471.861 7.03124 10.3846 7.08497 -148.689 -251.972 17.1387 -78.813 4.88861 16.5609 5.03455 -22.8217 696.951 80.9023 277.439 32.3418 68.8458 32.61 124.031 1567.35 688.255 0.538005 -1.06759 -0.203483 0.624883 1.39418 1.56839 9.59065 0.433385 3.69047 0.649035 2.47692 -44.8669 1.04219 -14.3379 0.505928 -8.22357 8.15334 -0.872328 2.46405 -0.839054 1.18363 23.7614 3.83443 10.1788 3.29629 7.34874 -93.7531 1.78116 -30.4082 0.806284 -17.8267 128.228 4.09052 47.2644 1.52268 6.11104 1.64123 18.8002 -1414.15 21.4521 -458.745 6.83626 10.0967 6.8885 -144.555 -245.06 16.6626 -76.6528 4.75277 16.101 4.89467 -22.1973 677.687 78.6602 269.766 31.4454 66.9377 31.7062 120.598 1523.94 669.501 -0.564471 1.12135 0.211246 -0.657603 -1.44102 -1.65628 -10.0631 -0.296519 -3.65665 -0.594943 -2.43495 47.1228 -1.02359 15.4291 -0.464369 8.9742 -8.46748 2.09364 -2.55768 1.34408 -1.45523 -25.0084 -4.11894 -10.1062 -3.70506 -7.14757 96.8946 -2.91407 31.3655 -1.31377 18.5111 -134.547 -2.88178 -47.6717 -1.00369 -5.64496 -1.19784 -17.8414 1485.22 -21.0388 489.58 -6.75283 -9.19665 -6.85866 159.448 254.533 -41.105 79.5903 -13.2723 -26.1936 -13.3594 23.0155 -713.279 -84.3726 -272.396 -35.7244 -74.9342 -34.9628 -115.364 -1599.05 -699.099 -0.548863 1.09014 0.205492 -0.639465 -1.40088 -1.6104 -9.78438 -0.288298 -3.55537 -0.578446 -2.36751 45.8136 -0.995205 15.0004 -0.451493 8.72484 -8.23475 2.03556 -2.48745 1.30679 -1.4153 -24.3167 -4.00475 -9.8266 -3.60234 -6.94974 94.2013 -2.83328 30.4937 -1.27735 17.9966 -130.819 -2.80188 -46.3508 -0.97586 -5.48843 -1.16462 -17.347 1443.98 -20.4553 475.986 -6.56556 -8.94165 -6.66845 155.02 247.516 -39.9645 77.397 -12.9041 -25.4668 -12.9888 22.3819 -693.533 -82.0335 -264.854 -34.734 -72.8567 -33.9935 -112.169 -1554.74 -679.893 0.774906 -1.56425 -0.247846 1.02597 1.28185 2.53104 13.8095 0.918019 4.98818 0.989463 3.29139 -65.7631 1.46625 -21.5613 0.723044 -12.548 9.90922 0.64852 3.03389 -0.337644 1.49761 38.9939 6.38967 15.1949 5.04482 10.7803 -86.2623 4.1989 -26.4113 2.55325 -15.407 184.616 8.5103 65.1463 3.17355 9.28865 3.26856 24.1678 -2073.02 30.1543 -683.949 9.56648 14.4098 9.76835 -223.211 -297.618 -13.988 -93.8731 -3.98506 5.90142 -4.82246 -27.8537 1111.95 130.929 413.947 56.4182 102.913 52.8087 168.526 2193.97 870.015 0.75236 -1.52335 -0.238602 0.995262 1.25028 2.45952 13.4171 0.892509 4.84668 0.961949 3.19819 -63.9914 1.42554 -20.9807 0.702932 -12.2105 9.58689 0.630058 2.93388 -0.328694 1.44637 37.8697 6.21137 14.759 4.9041 10.4724 -84.0036 4.082 -25.7235 2.48213 -15.0066 179.412 8.27383 63.3114 3.08538 9.03039 3.17775 23.4879 -2016.62 29.3169 -665.347 9.30082 14.0089 9.49709 -217.144 -288.412 -13.5905 -90.9517 -3.87134 5.74606 -4.68557 -26.9749 1080.29 127.277 402.192 54.8461 100.043 51.3367 163.758 2132.38 841.737 -0.00118467 -0.00190284 -0.00282703 0.0239047 -0.0051934 -0.0205974 -0.0216746 0.0541894 -0.00747161 0.0777047 -0.00428617 -0.0830524 -0.118266 -0.0335764 -0.128329 -0.0187834 0.110495 -0.575029 0.0397168 -1.05826 0.0200757 0.906524 -1.5161 0.26751 -0.520423 0.154547 0.341312 6.78315 0.145653 2.804 0.0804703 -0.292271 0.482491 -0.0999063 0.165061 0.691867 0.177283 -0.0346418 -2.6501 -2.48589 -1.00783 -0.7457 -2.6975 -0.765329 -0.417431 -3.29323 11.5123 -1.15622 3.62754 21.1972 3.69089 -0.425243 25.8311 -28.6083 7.98665 -9.6072 -9.73323 -9.23182 2.23165 -3.48826 -16.4134 -0.00127472 -0.00213981 -0.00247229 0.0229795 -0.00458575 -0.0201806 -0.022169 0.0526806 -0.00763272 0.0755413 -0.00439095 -0.0868372 -0.114992 -0.034679 -0.124777 -0.0194868 0.101893 -0.559137 0.0367661 -1.02895 0.018388 0.876397 -1.47417 0.258408 -0.506083 0.149219 0.316259 6.59498 0.136405 2.7262 0.0751044 -0.29393 0.469057 -0.100419 0.160466 0.672604 0.172347 -0.0347939 -2.70453 -2.41707 -1.02262 -0.725059 -2.62283 -0.744143 -0.420161 -3.09093 11.1942 -1.0871 3.52731 20.6103 3.58889 -0.401051 25.0199 -27.8173 7.73316 -9.34162 -9.46508 -8.97664 2.15882 -3.47856 -16.4419 0.000586422 0.00163788 -0.00275963 -0.000670517 0.0126338 -0.00474619 0.010832 0.0801232 0.00349006 0.0881648 0.00220248 0.0709306 0.0308456 0.0215032 0.0736296 0.0154957 0.112512 -1.39478 0.0358659 -1.20072 0.0273676 -0.0237792 1.59723 -0.0090353 1.63455 -0.0177617 -0.844148 0.0717999 -0.278801 0.0633945 -0.167294 0.146511 0.714445 0.0479048 0.249481 0.786239 0.249306 0.0156959 2.25767 0.648859 0.708142 0.267952 1.54799 0.251189 0.205901 -3.4011 27.9389 -1.10159 9.47684 24.0514 9.16626 -0.34664 -0.661864 30.3645 -0.24257 11.4054 31.0756 10.9957 -0.0954244 1.75125 10.5848 0.000653764 0.00178954 -0.00287106 -0.000473575 0.0119681 -0.00450949 0.0112768 0.077905 0.0036438 0.0857253 0.00229353 0.0731046 0.029994 0.0222903 0.0715922 0.0158988 0.113158 -1.35606 0.0361291 -1.16738 0.0273778 -0.0197286 1.55302 -0.00764038 1.58928 -0.0165604 -0.810134 0.0698439 -0.267526 0.0616608 -0.160523 0.14909 0.694666 0.0488094 0.242575 0.764484 0.242405 0.0160175 2.28207 0.630946 0.717571 0.260549 1.50515 0.244249 0.209922 -3.38226 27.1633 -1.09624 9.21375 23.3837 8.91179 -0.34546 -0.579029 29.524 -0.214084 11.0897 30.215 10.6913 -0.0853414 1.76189 10.6202 0.00202152 0.00324579 0.00482861 -0.0408231 0.00892565 0.0351551 0.0369916 0.000420923 0.0097817 0.0107291 0.00498776 0.141703 -0.264427 0.0427169 -0.175648 0.0249335 -0.188702 0.283558 -0.055005 -0.0504502 -0.0202107 -1.54809 -0.53867 -0.497511 -0.471668 -0.306369 -0.586609 4.42403 -0.192492 3.02414 -0.122779 0.498839 0.00465217 0.144044 0.0168352 0.0969229 0.0178722 0.0333589 4.52191 -5.55472 1.41351 -1.89396 -3.68899 -1.79416 0.409945 5.62387 -5.66383 1.71754 -2.04701 1.02707 -2.05801 0.469061 -44.112 -10.6161 -14.4124 -4.93781 -9.24523 -4.03935 -4.60493 5.95381 28.0117 0.00217651 0.0036533 0.00422021 -0.0392407 0.00788203 0.0344454 0.0378469 0.000419264 0.0101429 0.0104458 0.00523347 0.148227 -0.257083 0.0450245 -0.170765 0.0263443 -0.17396 0.275789 -0.0503041 -0.048968 -0.0177084 -1.49659 -0.523512 -0.480824 -0.458425 -0.296083 -0.543575 4.30142 -0.178209 2.94033 -0.113992 0.501772 0.00461241 0.145687 0.0163994 0.0943627 0.0174089 0.0343445 4.61616 -5.40046 1.44769 -1.84136 -3.58643 -1.74433 0.423141 5.27735 -5.50865 1.60627 -1.99088 0.996919 -2.00156 0.434763 -42.7259 -10.3175 -13.9577 -4.79938 -8.98575 -3.92585 -4.45844 5.93815 28.0654 -0.105021 -0.141063 -0.611668 1.01731 0.881494 -0.426037 -1.89569 0.151452 -0.684714 0.14405 -0.459448 -6.0585 0.064367 -2.36414 0.244709 -1.54018 24.3961 1.86368 8.19598 0.855346 4.62133 38.5796 -2.2199 11.8972 -1.35761 7.7482 -59.6075 1.57617 -20.1376 1.57376 -12.462 -25.4504 1.30444 -8.97874 0.409998 1.21879 0.436429 -3.28034 -192.324 1.29088 -71.3969 0.549894 5.06821 0.507002 -28.6323 -732.128 -39.7834 -245.475 -13.8447 -19.2641 -13.2963 -82.6708 1099.32 -32.8954 349.644 -9.35541 -18.9132 -9.99879 104.568 -303.092 -1328.68 -0.107302 -0.149394 -0.583027 0.978016 0.876637 -0.420748 -1.8894 0.147005 -0.681287 0.139702 -0.456156 -6.14773 0.0623381 -2.38451 0.237631 -1.5492 23.4855 1.80965 7.89054 0.829581 4.44538 37.299 -2.1637 11.4962 -1.32393 7.48929 -58.613 1.53026 -19.7992 1.5286 -12.2488 -25.1572 1.26606 -8.86845 0.397862 1.18184 0.42353 -3.23639 -192.395 1.24996 -71.2225 0.532928 4.92153 0.491242 -28.4428 -707.135 -38.6331 -237.101 -13.4449 -18.6889 -12.912 -79.8541 1064.83 -32.0851 338.595 -9.13239 -18.4642 -9.75759 101.206 -298.364 -1312.27 0.105933 0.141714 0.625264 -1.01643 -0.968875 0.448227 1.91165 -0.150945 0.606798 -0.079342 0.3562 6.08422 -0.0721542 1.94763 0.00438219 1.04453 -24.9425 -1.37686 -8.46439 -0.747535 -4.72145 -38.5475 3.07415 -11.9898 1.82324 -7.77679 65.479 2.27762 22.1992 1.31608 13.5155 25.6625 -1.29955 8.30771 -0.437532 -0.641476 -0.431679 2.59287 193.117 -1.45427 62.7296 -0.595015 0.166014 -0.513483 19.8929 748.568 30.083 252.687 11.4257 17.1516 10.3025 86.2682 -1098.42 49.1457 -351.305 13.7179 27.7723 15.0873 -106.624 305.605 1337.64 0.108123 0.149872 0.596394 -0.977299 -0.961347 0.442241 1.90434 -0.146515 0.605337 -0.076793 0.355653 6.16949 -0.0699124 1.97847 0.00454836 1.06665 -24.0197 -1.33636 -8.15248 -0.724786 -4.54332 -37.2704 2.99419 -11.5871 1.7766 -7.51763 64.3133 2.21662 21.8008 1.28107 13.2714 25.3582 -1.26134 8.21428 -0.424643 -0.620579 -0.418922 2.56739 193.099 -1.40888 62.7729 -0.576819 0.167455 -0.497565 19.9381 723.178 29.2023 244.133 11.0933 16.6355 10.0015 83.3584 -1064 47.8834 -340.227 13.3734 27.0766 14.7045 -103.211 300.761 1320.73 0.0764987 0.104103 0.402844 -0.835702 0.252678 -0.126931 1.38341 -0.116017 0.434702 -0.046346 0.214377 4.48414 0.0631155 1.34042 -0.0671618 0.801698 -16.0459 -1.46705 -5.13875 -0.997585 -2.38555 -31.6908 4.57036 -11.0866 2.6205 -6.70848 -16.7108 -0.437221 -5.6961 -0.514336 -3.5846 18.5843 -1.00083 5.977 -0.306899 -0.365433 -0.344213 1.83766 142.48 1.37192 44.2865 0.315718 -1.35655 0.452965 12.6674 481.327 30.9991 156.335 10.5252 21.3858 10.6333 49.3005 -903.007 79.2509 -312.185 25.5801 44.1585 25.6226 -111.875 221.389 975.743 0.0787286 0.111474 0.381888 -0.803242 0.229257 -0.117943 1.38383 -0.112592 0.435686 -0.044765 0.21635 4.57532 0.0615693 1.37524 -0.065055 0.822809 -15.4049 -1.4244 -4.93076 -0.968207 -2.27935 -30.6354 4.4481 -10.7196 2.55116 -6.48554 -15.6955 -0.423263 -5.35372 -0.498802 -3.37423 18.4146 -0.971229 5.92747 -0.297748 -0.352662 -0.334 1.82609 143.058 1.33816 44.5712 0.308398 -1.3138 0.441825 12.8226 464.049 30.1 150.687 10.2201 20.7584 10.3254 47.4943 -874.607 77.1384 -302.394 24.9012 42.9971 24.9422 -108.386 218.331 965.807 -0.00624329 -0.0175914 0.0277848 0.0451966 -0.309541 0.132896 -0.115654 -0.041317 -0.0462005 -0.0752796 -0.0316111 -0.763463 0.10904 -0.302845 -0.0380282 -0.227061 -1.13558 0.591514 -0.373646 0.823141 -0.260672 1.69893 -2.20181 0.483104 -1.7625 0.342148 20.7522 0.0279827 7.13359 -0.00925987 4.46624 -1.56573 -0.371127 -0.59162 -0.12755 -0.675084 -0.143563 -0.241329 -24.3172 2.28333 -9.12785 0.686308 -0.808428 0.723939 -3.71116 34.3547 -11.7373 11.3609 -3.6169 -16.3939 -3.60777 3.72776 48.2671 -41.4589 14.5727 -13.8024 -33.2113 -14.7519 3.82187 -18.7235 -113.643 -0.00703361 -0.0193747 0.0291803 0.0418879 -0.297322 0.127999 -0.121034 -0.0402168 -0.0478063 -0.0732573 -0.0324876 -0.790013 0.105971 -0.310388 -0.0370276 -0.230361 -1.14749 0.574674 -0.377779 0.799933 -0.262307 1.61273 -2.14174 0.456518 -1.71436 0.324492 20.0545 0.0268008 6.89492 -0.00928427 4.3178 -1.59885 -0.361241 -0.600947 -0.124154 -0.656944 -0.139729 -0.243359 -24.6456 2.21905 -9.20969 0.666955 -0.787143 0.703546 -3.72038 34.2718 -11.4031 11.3363 -3.51367 -15.9316 -3.50484 3.72156 46.1854 -40.328 13.9178 -13.4263 -32.3042 -14.3494 3.63018 -18.8866 -114.283 0.002042 0.00353415 0.00359842 -0.035726 0.00128729 0.0347127 0.0373907 -0.100798 0.0233693 -0.134605 0.0177085 0.154011 -0.0316157 0.0260259 -0.107127 -0.0235222 -0.139226 1.26362 -0.0855115 1.38725 -0.117562 -1.3541 1.1233 -0.769396 0.137008 -0.495229 -0.0725031 2.99623 0.293022 1.68325 0.310607 0.504328 -0.897552 0.265807 -0.312546 -1.1985 -0.317809 0.157225 4.91183 -0.662727 1.10666 -0.277316 -2.24908 -0.286029 0.00479512 4.13492 -25.3085 2.16273 -8.57207 -27.7876 -8.27876 1.24564 -38.5778 21.0319 -18.9592 7.51657 2.36302 6.87886 -10.671 6.01995 29.1809 0.00220398 0.00395148 0.00300714 -0.0342689 0.00042699 0.0340247 0.0383024 -0.0979919 0.0233763 -0.130857 0.0176152 0.160568 -0.0307286 0.0289215 -0.104144 -0.0206922 -0.125515 1.22867 -0.0798509 1.34886 -0.11229 -1.30768 1.09238 -0.745065 0.133376 -0.479641 -0.0427685 2.91322 0.294159 1.63663 0.307567 0.50771 -0.872567 0.264274 -0.303846 -1.16513 -0.308961 0.154843 5.00313 -0.644131 1.15198 -0.269552 -2.18644 -0.278025 0.0301083 3.82288 -24.6086 2.03684 -8.335 -27.0187 -8.04981 1.18905 -37.3393 20.4529 -18.3765 7.30964 2.30066 6.6896 -10.3556 6.00781 29.2319 -0.0164755 -0.0285346 -0.0261442 0.283599 -0.0320048 -0.273832 -0.301687 0.000902244 -0.102126 -0.0294161 -0.059768 -1.24348 -0.26126 -0.4105 -0.328404 -0.233549 1.0075 0.294229 0.288027 0.347486 0.0651498 10.7485 -0.674509 3.75956 -0.636625 2.42882 2.03857 4.37235 0.334914 2.57729 0.08636 -4.06919 0.000695322 -1.37428 0.0107929 -0.272722 0.0199128 -0.469232 -39.6581 -5.50246 -13.1453 -1.86604 -6.9158 -1.87247 -4.32936 -29.8801 -5.99321 -9.00805 -1.97763 -7.04795 -2.30515 -2.36048 306.214 -10.2318 105.851 -5.18928 -10.1835 -3.94064 37.8806 -48.5724 -235.516 -0.0177838 -0.0319046 -0.0214505 0.271968 -0.0244587 -0.268456 -0.309055 0.000793458 -0.104583 -0.0287202 -0.0613225 -1.29643 -0.254097 -0.428325 -0.319395 -0.244656 0.900025 0.285273 0.25348 0.337154 0.0471013 10.3788 -0.657626 3.63113 -0.620319 2.3465 1.75816 4.25034 0.250817 2.5053 0.038953 -4.09659 -7.05831e-05 -1.38332 0.0102338 -0.266228 0.0190902 -0.4722 -40.3955 -5.3516 -13.3945 -1.81487 -6.72608 -1.82112 -4.41476 -27.4577 -5.81102 -8.226 -1.91742 -6.83857 -2.23596 -2.11695 296.36 -9.98275 102.456 -5.05775 -9.92675 -3.84362 36.673 -48.4754 -235.931 0.0720306 0.0829913 0.434677 -0.559092 0.385219 -0.397094 1.29684 -0.100741 0.492272 -0.118003 0.354511 3.55849 -0.0606544 1.55306 -0.160766 1.1819 -17.3568 -1.01673 -5.95995 -0.500306 -3.42161 -21.2033 1.47238 -6.38935 0.755048 -3.64571 -25.7216 -2.44504 -7.85259 -1.38278 -4.37171 17.3959 -0.866883 6.35007 -0.277686 -1.00733 -0.286054 2.44738 112.901 -1.23835 45.371 -0.477044 -3.33486 -0.510962 20.2432 521.079 22.1101 177.294 7.54354 11.5384 7.51259 61.4995 -604.19 22.8768 -189.326 6.79242 10.5639 6.81733 -54.5026 207.082 860.921 0.0728533 0.0873382 0.416281 -0.53757 0.363897 -0.382536 1.28601 -0.0978128 0.487071 -0.114539 0.349811 3.5995 -0.0588399 1.55666 -0.156149 1.17721 -16.7483 -0.987259 -5.75223 -0.485321 -3.30077 -20.5008 1.43445 -6.17354 0.736265 -3.5207 -24.6506 -2.37604 -7.51528 -1.3436 -4.17855 17.1375 -0.841648 6.24929 -0.26957 -0.97768 -0.277688 2.40504 112.706 -1.20123 45.0933 -0.462882 -3.23904 -0.495868 20.0101 504.081 21.4714 171.527 7.32577 11.1962 7.29583 59.5093 -585.258 22.2977 -183.341 6.62383 10.312 6.64786 -52.7401 203.337 848.143 0.135568 0.152116 0.911755 -0.767122 -1.3789 0.227304 2.43447 -0.0907641 0.799754 -0.145149 0.464681 6.49092 -0.283276 2.18407 -0.256924 1.4201 -36.4523 -1.05516 -12.4628 -0.803846 -7.23559 -29.0917 -2.41424 -9.69595 -1.1817 -5.857 92.9722 -4.30729 30.673 -2.88129 18.3328 32.6285 -0.75085 10.8028 -0.285605 -1.21047 -0.247484 3.54619 205.616 -5.88664 69.0183 -1.8985 -5.32012 -1.94398 23.3995 1094.82 24.7944 371.417 9.59898 19.2893 9.05036 128.19 -828.965 -52.928 -277.433 -18.5529 -27.6724 -18.3698 -92.9174 388.248 1598.37 0.135724 0.157129 0.877663 -0.737493 -1.35543 0.225922 2.40186 -0.088061 0.789309 -0.140858 0.45892 6.50488 -0.275235 2.1883 -0.249579 1.41972 -35.2648 -1.02413 -12.0583 -0.780011 -6.99889 -28.1261 -2.34324 -9.37344 -1.14593 -5.66136 90.8903 -4.18619 29.9883 -2.80024 17.9242 32.0347 -0.728369 10.6078 -0.277108 -1.17453 -0.24002 3.4833 203.989 -5.71951 68.4658 -1.84455 -5.16795 -1.88878 23.2064 1060.92 24.0713 359.936 9.32088 18.7234 8.78768 124.24 -802.954 -51.3832 -268.72 -18.0109 -26.848 -17.8331 -89.9921 380.254 1569.45 0.130855 0.151859 0.829994 -0.805993 -0.99467 0.192974 2.35273 -0.0970095 0.705881 -0.0656999 0.398553 6.49279 -0.239599 2.18161 -0.118963 1.20198 -33.1639 -1.85855 -11.0861 -1.33968 -6.36062 -30.5596 0.0318278 -9.86745 0.0326544 -6.38513 67.168 -3.19206 23.4937 -1.71041 14.4957 31.5457 -0.808403 9.84699 -0.262678 -0.504998 -0.26799 2.82437 205.808 -4.96875 69.0175 -1.73637 -2.42109 -1.65358 23.3087 995.856 40.5624 332.787 13.4522 29.7382 13.8721 111.533 -870.73 -6.77108 -285.37 2.07086 -4.84403 -0.573446 -91.4147 375.44 1563.44 0.131646 0.158068 0.797036 -0.774209 -0.983758 0.193178 2.32688 -0.0941093 0.699551 -0.0635773 0.395544 6.53168 -0.232746 2.19425 -0.115416 1.21268 -32.045 -1.80501 -10.7121 -1.30078 -6.14355 -29.5327 0.035511 -9.53328 0.0351316 -6.17057 65.8658 -3.10167 23.0295 -1.66168 14.2064 31.022 -0.784113 9.69197 -0.254743 -0.488315 -0.25988 2.78606 204.701 -4.82658 68.6404 -1.68676 -2.34873 -1.60627 23.1768 964.246 39.3975 322.225 13.0657 28.8786 13.4742 107.994 -843.172 -6.49648 -276.305 2.04444 -4.64536 -0.526815 -88.4862 368.158 1537.47 0.00242299 0.00808619 -0.0464991 -0.0863522 0.797404 -0.384462 0.0468661 0.0273783 0.0252398 0.0579368 0.0200776 0.360219 -0.0733703 0.164511 0.0427518 0.123008 1.88217 -0.475496 0.607066 -0.692918 0.352393 -3.26711 1.77632 -0.967598 1.57267 -0.593096 -53.5669 1.65005 -17.7953 1.13469 -10.7331 0.642976 0.245236 0.300697 0.0848924 0.518138 0.0974278 0.155581 11.5678 -1.53788 4.79258 -0.457425 0.902837 -0.488574 2.21119 -56.7618 9.33779 -18.5251 2.83993 13.7193 2.83144 -5.91439 -93.0231 32.9882 -28.8259 10.5702 29.32 11.8245 -8.12796 7.7388 50.9325 0.00316815 0.00977692 -0.0470358 -0.0822244 0.772225 -0.372779 0.0528073 0.0266576 0.0269741 0.0563852 0.0209989 0.390467 -0.0712973 0.17339 0.0416117 0.127688 1.86657 -0.461941 0.602452 -0.673381 0.350094 -3.14355 1.72789 -0.929643 1.52968 -0.569761 -51.9783 1.60463 -17.2673 1.10346 -10.4147 0.689686 0.238779 0.314056 0.0826575 0.50426 0.0948501 0.158621 12.0925 -1.49443 4.94211 -0.44447 0.878755 -0.474758 2.24442 -55.9209 9.07146 -18.2562 2.7587 13.3324 2.75049 -5.8323 -89.8166 32.0892 -27.8151 10.2827 28.5186 11.5022 -7.83028 8.09947 52.7169 -0.000685597 -0.00209593 0.0111064 0.0222619 -0.194026 0.091347 -0.0131454 -0.0510104 -0.00661708 -0.0647088 -0.00605007 -0.0932102 -0.0205201 -0.0251676 -0.0600264 0.0119818 -0.449793 1.0863 -0.114244 0.978128 0.00483064 0.842379 -1.22912 0.286112 -1.51774 0.0309801 13.0336 0.824696 4.00337 0.343209 2.28345 -0.179872 -0.455016 -0.0800608 -0.159596 -0.577261 -0.160265 -0.0396786 -2.99172 -0.432151 -0.873969 -0.180729 -1.26246 -0.170963 -0.213619 13.567 -21.723 3.81 -7.30436 -19.5612 -7.0678 0.784981 23.9857 -23.1676 8.12921 -8.72814 -28.7081 -8.55533 2.79079 -2.16217 -13.6171 -0.000870856 -0.00251934 0.0112576 0.0212087 -0.187875 0.0885569 -0.0146016 -0.0496054 -0.0070457 -0.062928 -0.00625398 -0.100743 -0.0199606 -0.0278497 -0.0583731 0.00961471 -0.446521 1.05608 -0.114148 0.95092 0.00281722 0.810731 -1.19524 0.275381 -1.4758 0.0283893 12.6462 0.801738 3.88369 0.333631 2.21491 -0.191113 -0.442483 -0.0832967 -0.1552 -0.561375 -0.155852 -0.0404276 -3.12136 -0.420367 -0.920754 -0.175784 -1.22768 -0.166288 -0.231471 13.3752 -21.1187 3.76592 -7.10117 -19.017 -6.87117 0.783815 23.1629 -22.5291 7.85059 -8.48751 -27.9149 -8.31948 2.69522 -2.24687 -14.0433 -0.000358223 -0.00109201 0.00577651 0.0116295 -0.101057 0.0475236 -0.00687853 4.50096e-05 0.000707472 -0.00859995 0.00181218 -0.0486276 -0.171961 -0.0221871 -0.189483 -0.0203604 -0.234003 0.244806 -0.100845 0.125505 -0.0450617 0.440009 0.661757 0.154745 0.0963633 0.105063 6.78826 1.22897 2.69093 0.53185 1.82685 -0.0941627 0.000226316 -0.00473815 0.00766368 -0.0769062 0.0113349 0.0166924 -1.56141 -3.61378 -0.646471 -1.2261 -3.98206 -1.19153 -0.298655 7.05879 -4.88199 2.81218 -1.70432 -2.49434 -1.8479 1.23334 12.5283 12.6887 4.34678 5.90254 1.91078 5.77054 1.56703 -1.13214 -7.11789 -0.000457257 -0.0013186 0.00586129 0.0110745 -0.097843 0.0460686 -0.00765906 3.85907e-05 0.000361307 -0.00836884 0.00156363 -0.0526765 -0.167197 -0.0233748 -0.184234 -0.0208812 -0.232422 0.237967 -0.0996879 0.121981 -0.0448146 0.423386 0.643292 0.148962 0.0936074 0.101225 6.58618 1.19484 2.61168 0.517068 1.77341 -0.100209 0.000173951 -0.00751739 0.0074351 -0.0748393 0.0110039 0.0152429 -1.63152 -3.51367 -0.666429 -1.19214 -3.87175 -1.15852 -0.303056 6.9614 -4.7456 2.76704 -1.65672 -2.4243 -1.79632 1.21012 12.0968 12.3347 4.19787 5.73807 1.8562 5.60975 1.51388 -1.17791 -7.34932 +3 -0.33297 0.0787962 -2.00977 -2.77752 0.56785 2.6158 -6.01575 -0.562069 -1.9827 -0.219152 -1.17849 3.56849 -0.298193 1.10088 -0.116759 0.630185 71.325 -6.33632 23.3619 -3.19652 14.8052 -106.613 -2.67577 -36.3385 -0.410349 -22.1671 -40.5096 0.20463 -13.3056 0.199842 -7.95618 -81.7829 -5.22751 -27.0659 -1.69834 -2.08723 -1.70877 -8.89652 117.309 -6.42114 37.1986 -2.07031 -2.49738 -2.15649 11.1399 -1896.43 101.25 -625.326 31.998 49.7785 33.1592 -204.15 -3071.74 -62.1853 -1040.4 -25.5248 -19.8898 -19.5741 -357.698 -989.101 -2492.71 -0.317416 0.0920212 -1.96756 -2.68804 0.526643 2.5512 -5.79288 -0.546462 -1.90901 -0.212961 -1.13446 3.80286 -0.289951 1.18149 -0.113393 0.679535 69.6025 -6.15953 22.7992 -3.10688 14.4474 -103.441 -2.59999 -35.259 -0.396064 -21.5093 -38.4764 0.201755 -12.6327 0.196153 -7.55271 -79.0182 -5.08242 -26.1495 -1.6512 -2.02836 -1.66133 -8.59434 121.266 -6.24364 38.5709 -2.01307 -2.42534 -2.09687 11.6326 -1848.65 98.4184 -609.587 31.1011 48.3773 32.2311 -199.023 -2982.87 -60.4353 -1010.32 -24.8098 -19.2878 -19.022 -347.37 -957.272 -2397.35 0.0374422 -0.00495189 0.237459 -0.0223022 0.31228 -0.305224 0.681302 0.0853898 0.172755 -0.0172157 0.0869358 -0.205282 0.110258 -0.185749 -0.182356 -0.0988766 -8.40815 0.767806 -3.10186 0.360238 -2.02111 -0.850451 1.17287 -0.293347 0.559124 -0.002351 -22.5127 0.764986 -7.84573 0.172399 -4.65497 9.28422 0.789435 2.60248 0.277468 -0.14514 0.240381 0.539647 -6.55322 2.37833 -4.71623 0.804776 -3.9358 0.754442 -3.26359 223.392 -12.3082 79.8228 -3.71 -5.57617 -3.8454 30.1748 -24.4494 22.4527 -8.348 7.9861 10.649 7.34942 -3.0929 112.419 300.958 0.036744 -0.00404791 0.230349 -0.0210089 0.302474 -0.296557 0.665648 0.0830733 0.169021 -0.0167354 0.0851575 -0.183091 0.107255 -0.175147 -0.177372 -0.0928508 -8.16753 0.747049 -3.01349 0.35053 -1.96364 -0.814087 1.14101 -0.280943 0.544021 0.000363706 -21.852 0.744247 -7.61615 0.167783 -4.51864 9.05754 0.768017 2.54036 0.269937 -0.141083 0.233863 0.527893 -6.01646 2.31355 -4.46816 0.782854 -3.82822 0.733895 -3.13469 217.098 -11.9758 77.5785 -3.60995 -5.42616 -3.74164 29.3292 -23.5294 21.8427 -8.03566 7.76911 10.3614 7.14979 -2.98014 109.594 294.113 -0.0386829 0.00502038 -0.244991 0.0227602 -0.321286 0.314261 -0.703971 -0.133923 -0.213971 -0.000571829 -0.0645354 0.207434 -0.0426354 0.158857 0.248725 0.19259 8.67448 -0.969501 3.02695 -0.447059 2.12966 0.867417 0.00759132 0.679288 0.143808 0.488264 23.1604 2.71103 8.00252 1.58324 5.36754 -9.59356 -1.2305 -3.0112 -0.446723 -0.016711 -0.408461 -0.88023 6.61424 -0.919247 4.14086 -0.291662 5.36783 -0.249057 2.64908 -230.465 15.8405 -79.2822 3.82878 7.08881 4.61346 -28.0282 24.9323 0.232852 15.8167 1.13129 2.8604 1.21781 10.439 -116.167 -311.4 -0.0379818 0.00404115 -0.237615 0.021389 -0.31111 0.305315 -0.687979 -0.130283 -0.209206 -0.000567797 -0.063425 0.183601 -0.0414778 0.148462 0.241929 0.18369 8.42553 -0.94326 2.94026 -0.434993 2.06901 0.829334 0.00723248 0.655933 0.139715 0.472037 22.4776 2.63691 7.76718 1.53994 5.21087 -9.36099 -1.19706 -2.93878 -0.434577 -0.01636 -0.39736 -0.859467 6.04165 -0.894289 3.89709 -0.283745 5.22115 -0.242304 2.53315 -223.959 15.4121 -77.0464 3.7256 6.89773 4.48885 -27.2391 23.975 0.223583 15.2925 1.09941 2.7791 1.18359 10.1231 -113.263 -304.401 -0.284461 0.271283 -0.874363 -1.17926 -1.32681 1.04735 -5.15677 -0.0451384 -1.75232 -0.0644306 -1.1807 11.7519 0.182029 3.8297 0.173838 2.19329 31.0115 -1.20026 10.5013 -1.03217 5.58857 -45.2856 -4.64383 -14.8764 -3.23935 -8.95148 95.8778 2.43912 31.8314 1.46485 19.1301 -70.1848 -0.517248 -23.7064 -0.121986 -0.668972 -0.182227 -8.10048 380.84 3.96827 125.08 1.29962 3.82 1.30861 40.4805 -824.383 16.4818 -277.921 6.0373 15.3088 5.79334 -94.5764 -1304.97 -93.8121 -431.251 -33.7016 -67.3491 -32.7815 -141.306 -849.314 -1428.52 -0.274961 0.268011 -0.853896 -1.1434 -1.29751 1.02059 -5.00029 -0.0438341 -1.69924 -0.0626158 -1.1453 11.5204 0.177091 3.75492 0.169143 2.15132 30.2253 -1.16647 10.2349 -1.00335 5.44851 -43.9792 -4.51638 -14.4468 -3.15013 -8.69299 93.5108 2.37329 31.0461 1.42536 18.6582 -68.1265 -0.502475 -23.0117 -0.118445 -0.650203 -0.177035 -7.86348 372.371 3.8606 122.309 1.26436 3.71681 1.27311 39.59 -802.953 16.0135 -270.693 5.86619 14.8796 5.62899 -92.1149 -1268.01 -91.238 -419.029 -32.777 -65.4954 -31.8822 -137.297 -824.838 -1382.19 0.408182 -0.397315 1.29629 1.80924 1.1186 -1.17287 7.396 0.401668 2.44688 0.319002 1.55118 -17.2308 0.0128984 -5.92997 0.103616 -3.64133 -45.9885 4.64615 -15.4687 3.01097 -8.25021 69.4653 5.97491 22.6877 4.95462 13.6068 -80.964 -2.48981 -27.6204 -1.42613 -16.8976 100.645 3.80048 33.3925 1.28753 3.01646 1.2918 11.0158 -558.597 0.218593 -190.256 0.108291 2.1342 0.0603661 -66.1178 1222.63 -75.2186 410.332 -24.5776 -48.9268 -24.7596 138.449 2001.63 121.832 658.939 44.0309 103.032 41.6815 214.214 1217.81 2016.16 0.393763 -0.394274 1.26732 1.75293 1.10112 -1.1443 7.16439 0.390571 2.37017 0.310191 1.50283 -16.9289 0.0124927 -5.82429 0.100697 -3.57573 -44.8471 4.5174 -15.0845 2.92758 -8.04856 67.4364 5.81047 22.024 4.81786 13.2087 -79.2254 -2.42325 -27.0239 -1.38811 -16.5311 97.6279 3.69553 32.3911 1.25199 2.93318 1.25614 10.6851 -546.986 0.211468 -186.276 0.104959 2.07399 0.0583269 -64.7178 1191.28 -73.1312 399.807 -23.895 -47.57 -24.0722 134.897 1944.45 118.481 640.101 42.8201 100.191 40.535 208.081 1182.13 1947.27 0.400184 -0.387662 1.2659 1.7606 1.1491 -1.16281 7.2517 0.259187 2.47291 0.192562 1.53678 -16.809 -0.0494422 -5.52269 -0.159459 -3.50953 -44.9083 2.52778 -14.7139 1.92859 -7.82934 67.6 6.02329 22.1366 4.56229 13.2443 -83.1507 -4.60382 -28.0822 -2.76218 -17.2504 98.684 2.50402 33.4117 0.810781 1.86627 0.845624 11.4831 -544.888 -1.12504 -179.932 -0.32056 -3.53958 -0.365883 -58.8242 1193.89 -37.8559 393.753 -12.8034 -29.8549 -12.5886 128.346 1947.9 122.573 642.368 44.7639 95.2834 42.6955 209.633 1194.1 1984.17 0.386184 -0.384406 1.23737 1.70604 1.12999 -1.13431 7.02586 0.251986 2.3961 0.187207 1.48919 -16.5083 -0.0481436 -5.42469 -0.155193 -3.44545 -43.7894 2.45695 -14.348 1.87481 -7.63773 65.6302 5.85761 21.4906 4.43633 12.8576 -81.3236 -4.47948 -27.4635 -2.68765 -16.8685 95.7373 2.43452 32.4153 0.788281 1.81444 0.822161 11.1414 -533.429 -1.09543 -176.159 -0.312167 -3.44485 -0.356268 -57.5985 1163.2 -36.7901 383.639 -12.4428 -29.0198 -12.234 125.055 1892.34 119.204 624.035 43.5337 92.6551 41.5219 203.642 1159.22 1917.01 0.708665 -1.23287 1.2801 7.33646 7.67744 -5.12204 12.7466 0.955671 4.3332 0.698543 2.75612 -53.8813 -0.120175 -17.6449 -0.119108 -10.5428 -45.8149 10.8585 -14.9742 6.62833 -9.27495 281.418 20.1701 94.962 12.9705 57.7357 -555.954 -1.93775 -182.113 -1.34766 -108.729 173.028 8.93931 58.462 2.78889 6.54764 2.97529 20.0054 -1751.19 -2.78113 -577.037 -0.94518 -2.88973 -0.887813 -187.93 1221.56 -185.243 402.242 -65.0425 -112.991 -63.0305 130.813 8106.44 415.994 2727.24 145.389 280.908 140.48 926.403 2091.07 1437.76 0.663217 -1.26129 1.29613 7.081 7.57174 -5.00961 12.1618 0.928504 4.13586 0.67863 2.63297 -53.7501 -0.117324 -17.6101 -0.116585 -10.5237 -45.4675 10.5465 -14.8672 6.43769 -9.20861 272.677 19.6086 92.0156 12.6041 55.9463 -544.529 -1.89581 -178.394 -1.31801 -106.515 166.155 8.68549 56.1487 2.7096 6.36123 2.89081 19.2197 -1732.3 -2.71447 -570.928 -0.922392 -2.82657 -0.866706 -186.018 1204.22 -179.911 396.61 -63.1719 -109.735 -61.2165 129.033 7864.84 404.428 2646 141.348 273.004 136.574 898.835 2014.48 1288.18 0.162317 0.00358127 0.73111 1.08855 -0.540547 -0.283134 2.94754 0.188957 0.963347 0.0414768 0.592903 0.157143 -0.0672651 0.354915 -0.0806512 0.406438 -25.9034 0.52732 -8.53372 0.165282 -5.69284 41.8375 -8.11484 15.4787 -0.724993 9.77382 39.0167 -1.3665 17.1312 0.0857414 11.9029 40.1394 1.77692 13.2106 0.551186 0.424664 0.566507 4.29182 5.11397 -1.45081 8.23266 -0.529614 -1.73925 -0.452294 7.07023 688.354 -5.35162 227.848 -6.32816 -0.443803 -3.37151 74.8775 1205.95 -151.705 431.868 -51.888 -9.21452 -48.4764 164.607 485.87 1385.4 0.157987 0.00372117 0.710965 1.05906 -0.526194 -0.275304 2.86801 0.183805 0.937363 0.0403483 0.576908 0.157982 -0.065428 0.34694 -0.0784477 0.396376 -25.1931 0.512991 -8.29971 0.160809 -5.53679 40.6999 -7.89337 15.0577 -0.705163 9.50794 37.9664 -1.32917 16.6685 0.0834291 11.581 39.0524 1.72847 12.8529 0.536158 0.413106 0.551062 4.17563 5.08505 -1.41119 8.04492 -0.515151 -1.69173 -0.43994 6.88963 669.51 -5.20666 221.611 -6.15585 -0.432357 -3.27988 72.8275 1173.12 -147.564 420.11 -50.4719 -8.96217 -47.1533 160.124 472.687 1348.02 -0.395345 0.842342 -0.515006 -4.01016 -2.35653 2.03086 -7.10061 -0.609695 -2.37425 -0.423324 -1.55368 36.7872 0.268539 12.0474 0.112619 7.17639 18.5428 -5.21422 6.11192 -4.0296 3.97261 -153.772 -4.74007 -54.0962 -7.38972 -34.4029 171.286 9.26043 52.7833 5.41023 29.9303 -96.3395 -5.68151 -32.1915 -1.91997 -3.95767 -1.92656 -10.7797 1195.34 5.92254 393.884 1.91994 2.64813 1.93766 128.31 -495.377 89.4745 -164.035 31.7055 69.5829 30.6318 -53.9425 -4429.02 -106.6 -1532.46 -43.219 -159.299 -42.6693 -548.872 -1163.99 -237.932 -0.367737 0.859334 -0.533778 -3.86514 -2.35909 1.99305 -6.75417 -0.592356 -2.25851 -0.411223 -1.48041 36.6459 0.261487 12.0063 0.110015 7.15359 18.6184 -5.06182 6.13945 -3.91335 3.9845 -148.892 -4.60353 -52.3913 -7.18005 -33.3264 169.025 9.01478 52.1488 5.26719 29.5982 -92.3246 -5.52011 -30.8505 -1.86552 -3.84469 -1.87187 -10.331 1181.33 5.76688 389.343 1.86949 2.58598 1.88679 126.88 -492.163 86.8539 -163.001 30.7787 67.5727 29.7353 -53.6235 -4295.02 -103.553 -1486.25 -41.9917 -154.798 -41.458 -532.421 -1119.64 -160.354 0.187981 0.122895 1.35558 -0.000772135 -1.37745 -0.595536 3.43113 -0.147529 1.12074 -0.133267 0.702664 5.40547 -0.186684 1.87285 -0.225824 1.18388 -47.963 -1.24995 -16.3302 -0.75872 -9.19737 0.0513329 -1.54671 0.164714 -0.842271 -0.020269 99.6913 3.51795 33.1947 2.22879 20.244 46.8046 -1.26729 15.3986 -0.429643 -1.1535 -0.426877 4.99559 176.05 -4.00903 60.2274 -1.32931 -4.84026 -1.33934 21.0705 1273.98 29.5233 431.065 10.3118 18.0356 9.92539 147.964 2.25795 -29.7084 3.59036 -10.2739 -16.1702 -10.0915 3.0707 567.03 2051.27 0.18678 0.128879 1.31093 0.00756515 -1.35548 -0.575173 3.37317 -0.143339 1.10206 -0.129502 0.690704 5.45945 -0.181526 1.88895 -0.219553 1.19199 -46.5184 -1.21348 -15.8392 -0.736546 -8.91831 0.209737 -1.50283 0.213658 -0.817413 0.0124752 97.5346 3.4236 32.4771 2.16904 19.8048 45.8512 -1.23122 15.0865 -0.417439 -1.12086 -0.414733 4.89537 175.594 -3.89825 60.0339 -1.29259 -4.70583 -1.30233 20.9795 1236.81 28.6758 418.499 10.016 17.5174 9.6404 143.657 5.26717 -28.8654 4.51928 -9.98239 -15.693 -9.80516 3.33141 554.497 2011.9 0.143857 0.110193 0.917407 -0.230697 -0.0826456 -0.621395 2.63397 -0.107827 0.832896 -0.0633219 0.489841 4.87979 -0.0934096 1.54807 -0.061331 0.85698 -32.4222 -1.85985 -10.9716 -1.08278 -5.97083 -8.76735 0.64691 -2.8798 0.118192 -1.77714 6.3127 0.250272 2.60575 0.184326 2.12211 35.9676 -0.923434 11.5841 -0.280766 -0.531484 -0.31411 3.59122 159.279 -1.99821 51.4089 -0.639588 -1.29399 -0.684149 16.0021 860.858 37.932 290.089 11.7342 22.2847 12.3483 98.8176 -251.762 11.5545 -83.1898 3.45845 1.2939 3.82129 -27.0448 435.966 1638.68 0.144724 0.118577 0.883021 -0.214257 -0.0994404 -0.599423 2.60561 -0.104685 0.824687 -0.0614376 0.485274 4.99242 -0.0907822 1.5878 -0.059524 0.882899 -31.3718 -1.80622 -10.6168 -1.05144 -5.77363 -8.33317 0.63131 -2.73603 0.117255 -1.68938 6.82784 0.245449 2.76423 0.180603 2.20229 35.3811 -0.89642 11.3998 -0.272519 -0.515561 -0.304934 3.53725 160.236 -1.94199 51.7749 -0.621585 -1.2558 -0.664909 16.1557 834.433 36.8459 281.192 11.3965 21.6448 11.9941 95.7928 -241.146 11.2786 -79.6671 3.37776 1.30255 3.73039 -25.8866 427.655 1614.22 0.12474 0.09478 0.792996 -0.22701 0.180905 -0.68631 2.28432 -0.158666 0.718538 -0.0564379 0.439547 4.20027 -0.133905 1.33576 0.046575 0.89046 -28.0236 -2.04341 -9.64175 -1.18156 -5.21962 -8.63707 0.937853 -3.445 -0.0140215 -2.04635 -12.7471 1.01853 -3.79868 0.599472 -1.90437 31.1948 -1.39231 10.0125 -0.417304 -0.47474 -0.459897 3.08521 137.131 -2.87437 44.3312 -0.890573 1.0302 -0.960596 13.8773 744.056 40.5077 253.539 13.8444 23.6136 13.572 88.143 -248.116 17.1573 -93.669 5.91323 -1.23333 5.71656 -38.6733 378.125 1418.72 0.125575 0.102269 0.763085 -0.211843 0.15912 -0.663146 2.26047 -0.154159 0.711773 -0.0547595 0.435335 4.30305 -0.130182 1.37181 0.0454222 0.909769 -27.1124 -1.9851 -9.32969 -1.14773 -5.04688 -8.22897 0.914076 -3.29334 -0.0116157 -1.95578 -11.7913 0.992509 -3.49198 0.58427 -1.73028 30.6929 -1.35271 9.85585 -0.405398 -0.460529 -0.446813 3.03997 138.079 -2.79444 44.6859 -0.865785 1.00464 -0.933878 14.0207 721.157 39.3572 245.753 13.4511 22.9412 13.1864 85.4473 -238.033 16.724 -90.0051 5.76398 -1.1608 5.5724 -37.2464 370.978 1397.92 -0.00905596 -0.0153667 -0.0209473 0.168033 0.0212672 -0.161324 -0.169946 -0.100498 -0.0488937 -0.0828601 -0.0253868 -0.694321 -0.16848 -0.206358 -0.140865 -0.109666 0.721187 1.27632 0.181953 0.961405 0.0486288 6.43313 1.36633 2.21098 0.167186 1.29318 -1.62203 0.835411 -0.622222 0.644727 -0.422583 -2.33926 -0.915999 -0.709636 -0.297087 -0.755083 -0.3072 -0.189887 -22.8083 -3.63774 -7.06306 -1.18937 -3.04366 -1.22308 -1.99403 -18.9789 -22.7196 -5.29582 -7.76118 -17.0997 -7.6743 -1.08883 185.192 26.9035 63.0761 9.12972 3.93514 9.18973 22.0323 -28.4666 -138.911 -0.0100089 -0.0177996 -0.0180338 0.160908 0.0254567 -0.158178 -0.176202 -0.0978056 -0.0511948 -0.0806383 -0.0268972 -0.736916 -0.163902 -0.221252 -0.137055 -0.119018 0.660018 1.24077 0.163125 0.934722 0.0387196 6.20878 1.32853 2.13432 0.162051 1.24806 -1.74988 0.812113 -0.662727 0.626807 -0.445626 -2.37433 -0.891459 -0.723274 -0.289128 -0.734835 -0.298969 -0.195729 -23.5138 -3.5389 -7.31321 -1.15705 -2.96133 -1.18985 -2.08741 -17.726 -22.0869 -4.90571 -7.545 -16.6252 -7.46057 -0.976866 179.2 26.1595 61.0413 8.87718 3.81676 8.93562 21.3259 -28.5877 -140.192 -0.02745 -0.0457702 -0.0569429 0.517432 -0.0613531 -0.468915 -0.515273 -0.0257593 -0.161377 0.00488873 -0.0951601 -2.0705 -0.0762574 -0.649475 0.0867864 -0.390212 1.95335 0.211199 0.649043 0.153893 0.331223 19.8104 -0.100105 6.61474 -0.471899 3.91576 4.16096 -1.59886 0.785156 -0.482548 0.290183 -7.09322 -0.244955 -2.27103 -0.0852557 0.0356927 -0.0718984 -0.695202 -68.0405 -1.65285 -21.8067 -0.551311 1.85987 -0.528294 -6.68932 -51.3397 -4.0327 -17.0898 -1.21621 -2.90761 -1.70719 -5.67921 570.29 0.072013 190.516 0.36573 -6.84316 0.287278 63.7916 -86.3217 -418.382 -0.0303692 -0.0532397 -0.0482305 0.495548 -0.0450988 -0.45996 -0.534513 -0.0252095 -0.168086 0.00463555 -0.0992979 -2.20212 -0.0742367 -0.694495 0.0843161 -0.4173 1.77322 0.20323 0.588958 0.148321 0.295951 19.1206 -0.0989438 6.38435 -0.460774 3.77886 3.52132 -1.55677 0.58802 -0.470381 0.17658 -7.20198 -0.239661 -2.30994 -0.0833781 0.0336314 -0.0703997 -0.70993 -70.2428 -1.60905 -22.5654 -0.53669 1.80691 -0.514316 -6.95856 -47.692 -3.88358 -15.8727 -1.16956 -2.80395 -1.64738 -5.27282 551.862 0.0398719 184.359 0.345281 -6.69007 0.269201 61.7293 -86.7107 -422.469 0.0029327 0.00802995 -0.0105063 -0.0403959 0.205439 -0.0886683 0.0556071 -0.0380065 0.0174195 -0.0138312 0.00779346 0.359851 -0.020919 0.126273 0.0937508 0.0793672 0.381253 0.966301 0.132906 0.721702 0.142041 -1.54193 -0.693715 -0.487794 -0.998282 -0.319413 -14.7886 0.155776 -5.20619 0.107358 -3.36022 0.767929 -0.343819 0.245936 -0.114839 -0.124615 -0.115254 0.0754191 11.7904 -0.450075 4.06734 -0.129143 2.02502 -0.130966 1.44608 -10.2112 -17.1794 -3.50962 -5.85559 -12.8233 -5.83786 -1.24203 -44.3431 -13.4853 -14.2936 -4.83229 -19.3557 -4.86844 -4.44653 9.36001 56.6433 0.0033655 0.0090297 -0.0112204 -0.0382081 0.197795 -0.085712 0.0587453 -0.036948 0.0184976 -0.013437 0.00852229 0.376331 -0.0203397 0.131599 0.091207 0.082477 0.38858 0.940243 0.135204 0.702201 0.141833 -1.47899 -0.674566 -0.467509 -0.970797 -0.306495 -14.3115 0.15174 -5.03957 0.104569 -3.25376 0.789238 -0.334243 0.253328 -0.111642 -0.121063 -0.112045 0.0780721 12.0361 -0.437613 4.14561 -0.12556 1.97007 -0.127331 1.46978 -10.2467 -16.7161 -3.5188 -5.69769 -12.4768 -5.68042 -1.24328 -42.7323 -13.1131 -13.7696 -4.69897 -18.8229 -4.73417 -4.28024 9.48828 57.265 -0.306738 0.339681 -0.791265 -1.20558 -1.40816 0.859082 -5.56045 -0.184872 -1.92894 -0.202224 -1.28375 14.708 0.279643 4.6628 0.0408439 2.6158 28.0701 -1.99456 9.2129 -1.39736 4.73039 -46.2938 -3.21374 -16.5207 -3.19685 -10.5159 101.761 1.59875 32.9849 0.648278 19.2686 -75.6783 -1.79418 -25.92 -0.552939 -1.92646 -0.63393 -9.10178 476.561 6.08465 153.709 2.0209 0.967772 1.96856 47.8368 -746.245 31.0064 -246.398 11.0269 22.0604 10.3515 -80.6409 -1334 -66.4328 -466.077 -23.2388 -66.6457 -24.6558 -169.996 -915.785 -1372.47 -0.296459 0.33495 -0.773401 -1.16865 -1.37733 0.83764 -5.39139 -0.179748 -1.87052 -0.196643 -1.24521 14.4046 0.272043 4.56823 0.0397826 2.56407 27.3702 -1.93898 8.98357 -1.35851 4.61497 -44.953 -3.12523 -16.044 -3.10871 -10.2133 99.2583 1.55592 32.1763 0.631109 18.7978 -73.4559 -1.7445 -25.1602 -0.537618 -1.87333 -0.616392 -8.83588 465.67 5.9193 150.219 1.96597 0.942512 1.91508 46.7667 -727.052 30.14 -240.065 10.719 21.4458 10.0621 -78.5714 -1296.11 -64.6044 -452.86 -22.5992 -64.8097 -23.9777 -165.19 -889.368 -1326.94 -0.405486 0.451278 -1.06872 -1.65445 -1.35939 0.901533 -7.34865 -0.487274 -2.39594 -0.335227 -1.46322 19.5504 0.216037 6.57785 0.075923 3.99685 37.919 -4.51674 12.9914 -2.75765 7.09635 -63.5236 -3.01054 -22.8564 -3.79057 -14.5815 98.3161 1.09681 31.9405 0.414662 18.7748 -100.007 -4.57667 -32.8608 -1.58363 -3.16301 -1.55066 -10.6316 633.57 4.72904 212.548 1.53459 1.7532 1.58201 71.7743 -1008.13 74.1701 -342.541 23.2668 45.2135 24.2514 -118.431 -1830.43 -64.2685 -643.114 -23.6667 -79.9948 -24.0767 -236.736 -1210.14 -1803.71 -0.39149 0.44593 -1.04528 -1.6031 -1.33395 0.880001 -7.12152 -0.473856 -2.32168 -0.325984 -1.41791 19.1672 0.21019 6.4485 0.073933 3.91794 36.9856 -4.39173 12.6707 -2.68131 6.92368 -61.671 -2.92714 -22.1929 -3.68574 -14.1596 96.0538 1.06811 31.2094 0.404147 18.3469 -97.0368 -4.45068 -31.8836 -1.54006 -3.07583 -1.50798 -10.3146 619.526 4.60103 207.83 1.49306 1.70712 1.5392 70.1768 -982.42 72.115 -333.795 22.6212 43.9603 23.579 -115.401 -1778.19 -62.4907 -624.8 -23.0125 -77.7852 -23.4116 -230.02 -1174.93 -1742.1 0.467941 -0.535825 1.26943 2.00738 1.17602 -0.938793 8.47655 0.528625 2.78706 0.338147 1.71027 -23.2331 -0.195722 -7.63396 -0.239802 -4.66429 -45.0538 4.07236 -15.5565 2.79008 -8.57757 77.0603 4.42601 27.5415 5.15168 17.5187 -85.1783 -5.28948 -26.9971 -3.13335 -16.0345 115.339 4.97547 38.1107 1.68493 3.20783 1.66515 12.4887 -753.132 -4.30353 -248.71 -1.35936 -5.31095 -1.42029 -81.3513 1197.94 -65.1945 409.172 -21.1449 -45.1013 -21.5719 142.939 2220.36 92.8343 776.548 33.8739 107.673 34.5485 283.502 1395.55 2022.47 0.450925 -0.5313 1.24308 1.94361 1.16081 -0.917623 8.20669 0.514023 2.69815 0.328782 1.6558 -22.817 -0.190451 -7.49831 -0.233377 -4.58072 -43.9713 3.95868 -15.1811 2.71235 -8.37389 74.7848 4.30342 26.7322 5.00908 17.0059 -83.4633 -5.14692 -26.4639 -3.04901 -15.7193 111.841 4.8381 36.954 1.63843 3.11904 1.61918 12.1089 -737.281 -4.1876 -243.491 -1.32276 -5.16858 -1.38204 -79.6547 1167.86 -63.3703 398.877 -20.5523 -43.8425 -20.968 139.33 2156.45 90.2662 754.248 32.9375 104.696 33.594 275.393 1354.29 1949.33 0.0113525 0.00930744 0.0861285 -0.154253 0.0527571 -0.0380875 0.209505 0.124451 0.0682017 0.130322 0.0249779 0.420773 0.18629 0.144131 0.208073 0.065383 -3.03887 -0.382729 -1.08046 -0.403506 -0.640709 -5.91309 -2.15376 -1.94438 -1.72402 -1.18226 -3.75382 -0.337242 -1.1911 -0.310889 -0.728886 2.86825 1.13423 0.9416 0.361094 1.18656 0.382804 0.304329 13.8247 4.02105 4.69271 1.30857 4.49211 1.35986 1.61801 80.6421 7.24675 28.0979 2.56069 7.43889 2.54913 10.178 -170.294 -41.9832 -56.313 -14.2301 -33.7939 -14.0195 -18.5243 34.811 133.789 0.0117784 0.0108021 0.0823426 -0.148486 0.0483933 -0.0362781 0.210467 0.121086 0.0685694 0.12679 0.025647 0.44702 0.181219 0.152782 0.202416 0.0711671 -2.93051 -0.371844 -1.04248 -0.392221 -0.617965 -5.72182 -2.09467 -1.88131 -1.67663 -1.14397 -3.54587 -0.327731 -1.12336 -0.302205 -0.687801 2.85062 1.10356 0.936139 0.351331 1.1544 0.372452 0.302783 14.2615 3.91159 4.83617 1.27294 4.36998 1.32284 1.66447 77.9911 7.04118 27.1807 2.48812 7.23103 2.47692 9.84981 -165.072 -40.8316 -54.5841 -13.8397 -32.865 -13.6349 -17.9543 34.4116 133.248 -0.0722035 -0.0445578 -0.63003 -0.547299 0.58441 0.722286 -1.30684 -0.106002 -0.451365 -0.0977067 -0.256197 -1.8996 -0.244416 -0.659825 -0.310452 -0.397015 22.3393 -0.948164 7.40739 -0.521996 5.08385 -21.0155 -2.21256 -6.91323 -3.7636 -4.10375 -42.11 2.95221 -14.5114 0.885614 -8.78652 -17.7769 -0.9895 -6.07074 -0.295767 -0.908266 -0.326163 -2.12077 -61.23 -5.28016 -20.9884 -1.72589 -6.70953 -1.78683 -7.38097 -593.793 13.3539 -197.396 6.79739 7.10364 4.95604 -65.4745 -605.576 -44.6401 -200.307 -12.4093 -74.6888 -14.0174 -65.7385 -215.063 -763.043 -0.06934 -0.0412188 -0.614581 -0.530474 0.564913 0.703513 -1.26307 -0.103073 -0.436343 -0.0950114 -0.247566 -1.80195 -0.237732 -0.626542 -0.301956 -0.376993 21.7606 -0.921755 7.21558 -0.507418 4.95151 -20.4057 -2.15181 -6.71244 -3.66047 -3.98445 -40.8328 2.87203 -14.0727 0.861693 -8.52103 -17.2182 -0.962162 -5.88052 -0.287587 -0.883218 -0.31715 -2.0547 -58.5709 -5.13577 -20.086 -1.67869 -6.52591 -1.73797 -7.06956 -578.138 12.98 -192.193 6.60863 6.90388 4.81758 -63.7492 -588.353 -43.4147 -194.608 -12.0681 -72.6426 -13.6324 -63.8664 -208.526 -738.447 -0.00561911 -0.00460187 -0.0425269 0.0761771 -0.0262432 0.0191041 -0.103721 -0.0643892 -0.0400884 -0.0410263 -0.00847894 -0.208183 -0.0260824 -0.0818219 0.141774 -0.027343 1.50037 0.254325 0.47938 0.365106 0.239459 2.92004 0.977104 1.0743 0.899321 0.601945 1.86705 3.49617 0.748736 2.1578 0.472033 -1.42011 -0.586736 -0.523603 -0.194198 -0.374165 -0.199289 -0.209069 -6.84139 -0.563522 -2.54906 -0.163826 3.05774 -0.176997 -1.03269 -39.8143 -4.73587 -12.9144 -1.65527 -6.61162 -1.59944 -4.0791 84.0944 19.0706 30.0014 6.58772 17.6098 6.42347 11.2726 -17.236 -66.2358 -0.00583495 -0.00535372 -0.0406461 0.073317 -0.0240598 0.0181964 -0.104243 -0.0626476 -0.0401128 -0.0399189 -0.00892534 -0.221434 -0.0253767 -0.0859036 0.137895 -0.0303946 1.44667 0.247164 0.462035 0.355005 0.230285 2.82534 0.950284 1.03997 0.874605 0.582495 1.76315 3.40061 0.710622 2.09882 0.448517 -1.41179 -0.570866 -0.519468 -0.188945 -0.364065 -0.193898 -0.206755 -7.0632 -0.548276 -2.61575 -0.159398 2.97408 -0.172211 -1.04997 -38.5018 -4.60271 -12.4865 -1.60875 -6.42877 -1.55446 -3.94249 81.5112 18.5472 29.0862 6.40691 17.1259 6.24717 10.9326 -17.0419 -65.9887 0.235196 0.0147153 1.38502 0.763601 0.0460167 -1.34715 4.27531 0.0349283 1.50897 -0.0221679 0.988859 0.663283 0.0518727 0.34116 0.0527535 0.344794 -49.0557 0.84785 -15.5188 0.48574 -8.26107 29.3693 -3.19446 9.33735 -1.10656 5.5246 -3.24182 0.730223 -1.35647 0.482561 -1.01585 58.2407 0.406431 20.1818 0.0802138 -0.131363 0.135458 7.241 21.7721 1.12163 9.84944 0.324292 1.1423 0.403682 5.00494 1303.46 -7.46592 420.072 -4.68573 -3.90212 -3.49598 130.667 846.759 -58.4129 273.861 -20.448 -17.9501 -20.1622 85.2739 705.096 2047.38 0.229866 0.0168982 1.3451 0.745067 0.0404391 -1.30925 4.16852 0.0340207 1.47109 -0.0215275 0.963873 0.700946 0.0504751 0.350449 0.0513443 0.346571 -47.6796 0.825369 -15.0828 0.472893 -8.02788 28.6121 -3.10683 9.09736 -1.07584 5.38277 -2.99741 0.710753 -1.26737 0.46969 -0.956801 56.7411 0.395753 19.661 0.078158 -0.127456 0.131899 7.05341 22.3812 1.0914 9.98197 0.315568 1.11178 0.392797 5.00228 1267.23 -7.27379 408.387 -4.56186 -3.80286 -3.40451 127.027 824.504 -56.8101 266.672 -19.8869 -17.4503 -19.609 83.0424 686.67 1996.11 -0.221044 -0.0161426 -1.2881 -0.683021 -0.221122 1.32264 -4.01907 0.0902445 -1.34422 0.111082 -0.831358 -0.728925 0.0801181 -0.176825 0.134518 -0.0179385 45.6191 0.996299 14.4184 0.572935 7.57705 -26.2756 1.66716 -8.94587 1.08499 -5.13744 15.8673 -0.646072 5.11875 -0.291463 3.02127 -54.7547 0.735243 -18.2992 0.24401 0.942711 0.264256 -6.13223 -23.9403 1.72606 -6.55439 0.560708 2.898 0.597282 -1.22012 -1212.11 -24.6757 -390.397 -5.35828 -14.5238 -6.95505 -121.258 -757.618 29.3765 -256.409 9.03827 17.8841 9.61708 -87.6978 -662.92 -1933.83 -0.216256 -0.0186568 -1.25053 -0.667015 -0.210147 1.28525 -3.92069 0.0877301 -1.31131 0.10801 -0.810956 -0.772788 0.0779116 -0.193263 0.130813 -0.0302374 44.3313 0.968366 14.0106 0.556836 7.3614 -25.6092 1.62113 -8.71868 1.05479 -5.00744 15.256 -0.628963 4.91953 -0.283849 2.90301 -53.3631 0.71471 -17.834 0.2372 0.916619 0.256888 -5.97632 -24.6627 1.67852 -6.83433 0.545265 2.81817 0.580835 -1.33993 -1178.28 -23.9892 -379.49 -5.20751 -14.1193 -6.76079 -117.864 -737.917 28.5647 -249.737 8.78809 17.3847 9.35119 -85.4139 -645.762 -1886.32 0.208894 0.0160263 1.21055 0.624415 0.346598 -1.30707 3.79878 -0.120337 1.31324 -0.09936 0.817091 0.725648 -0.0467008 0.31923 -0.0513988 0.186802 -42.8699 -1.51378 -13.4618 -0.838981 -7.02479 24.0246 -0.0714813 7.87609 -0.00447109 4.64665 -24.9176 -0.87026 -8.12689 -0.552886 -4.77662 51.7564 -1.01302 17.6848 -0.341245 -0.839889 -0.363866 6.19044 23.8531 -1.00503 9.62151 -0.309735 -1.10456 -0.352498 4.34155 1139.04 33.4198 365.309 9.03326 18.9734 10.1232 112.349 692.749 1.05859 228.624 -0.200807 2.62568 -0.112731 74.3418 626.637 1831.15 0.204504 0.0187029 1.17496 0.61015 0.331933 -1.27004 3.70702 -0.116999 1.28138 -0.096606 0.797201 0.773036 -0.045405 0.332929 -0.0499598 0.195182 -41.6548 -1.47169 -13.0793 -0.815598 -6.82373 23.4224 -0.06897 7.679 -0.00372377 4.5306 -24.0498 -0.845965 -7.84238 -0.537442 -4.60853 50.4521 -0.984881 17.2382 -0.331773 -0.816583 -0.353772 6.03356 24.6519 -0.977142 9.84248 -0.301132 -1.07364 -0.342723 4.38444 1107.16 32.494 355.073 8.78197 18.447 9.8422 109.194 674.87 1.04048 222.728 -0.191588 2.56605 -0.105999 72.4282 610.518 1786.72 -0.0121627 -0.0223283 -0.0135296 0.194161 -0.0174303 -0.202204 -0.228333 -0.0916577 -0.0809941 -0.0943171 -0.0500285 -1.00592 -0.158407 -0.358374 -0.220472 -0.236485 0.450817 1.40657 0.204261 1.00617 0.0821939 7.4284 0.911056 2.44855 -0.150337 1.50029 1.13936 0.873199 0.678408 0.259977 0.559778 -3.14332 -0.837007 -1.09248 -0.263661 -0.860077 -0.278133 -0.393613 -33.0139 -3.42152 -11.5045 -1.10656 -4.76321 -1.14711 -4.16481 -11.7271 -24.9844 -4.86849 -8.79834 -17.8662 -8.62887 -2.26599 213.794 18.2547 70.8105 6.35377 -2.0552 5.98047 23.2721 -38.2535 -192.695 -0.0134611 -0.0255938 -0.00997887 0.185412 -0.0104748 -0.198393 -0.236902 -0.0892247 -0.0837226 -0.0917968 -0.0516565 -1.06208 -0.154112 -0.376479 -0.214502 -0.246803 0.38215 1.36721 0.179854 0.978109 0.0682919 7.15939 0.885498 2.35956 -0.147013 1.44599 0.874454 0.84869 0.581804 0.252438 0.497534 -3.1919 -0.814786 -1.10751 -0.256666 -0.837092 -0.27075 -0.397849 -33.917 -3.32874 -11.7923 -1.07655 -4.63422 -1.116 -4.25195 -10.4085 -24.2853 -4.40199 -8.55228 -17.3679 -8.38754 -2.09242 206.686 17.7432 68.4522 6.17574 -2.01408 5.81274 22.4941 -38.4294 -194.327 0.00620939 0.0158792 -0.0238737 -0.148095 0.832191 -0.392829 0.118521 0.0132009 0.0326223 0.000190868 0.00111565 0.717899 0.0517293 0.204343 -0.0391817 0.0571444 0.867926 -0.224734 0.298339 -0.143913 0.43632 -5.6657 -0.462784 -1.80881 0.377782 -1.0951 -59.9652 0.286219 -19.9584 0.117408 -12.0024 1.64018 0.122435 0.484424 0.0427079 0.00376212 0.0380916 0.119439 23.5872 1.11874 7.10971 0.370075 -0.841014 0.363465 1.86687 -23.2597 3.84434 -7.91947 1.18355 2.46424 1.4041 -2.73722 -163.06 -9.46321 -52.8785 -2.66337 6.62366 -3.00832 -16.6316 20.0119 117.034 0.00729627 0.0184318 -0.025674 -0.141395 0.80449 -0.380795 0.126692 0.0128932 0.0355378 0.000226681 0.00339166 0.762737 0.0503384 0.220256 -0.0380776 0.0685089 0.887678 -0.217846 0.304711 -0.139515 0.433399 -5.46 -0.449619 -1.74236 0.368074 -1.05492 -58.1487 0.278935 -19.3536 0.114546 -11.6387 1.69896 0.11957 0.505755 0.0416963 0.00403186 0.0372108 0.127721 24.3337 1.08865 7.37935 0.360122 -0.81731 0.353698 1.97065 -23.3946 3.72606 -7.96049 1.14665 2.38867 1.36126 -2.74864 -157.629 -9.19466 -51.1072 -2.58711 6.45445 -2.92272 -16.0676 20.4058 119.15 -0.00777467 -0.0142495 -0.0090989 0.124805 -0.00803297 -0.130021 -0.145946 0.0471136 -0.0492881 0.00695746 -0.0300742 -0.641953 0.0200307 -0.223829 -0.121987 -0.136232 0.304168 -0.943235 0.131073 -0.590114 0.0578313 4.77508 -0.329262 1.53756 0.218745 0.910068 0.504089 -7.85094 -0.0378974 -4.48793 -0.260078 -2.00912 0.424559 -0.675752 0.142403 0.0607002 0.139991 -0.229825 -21.0686 0.429889 -7.23666 0.12055 -2.636 0.113408 -2.55525 -7.92161 16.6666 -3.16843 5.73477 10.4272 5.80062 -1.38561 137.431 -5.84643 44.8189 -2.36729 4.73934 -2.20554 14.2442 -24.4503 -123.08 -0.00860271 -0.0163329 -0.00682066 0.119198 -0.0036793 -0.127562 -0.151407 0.0457847 -0.0510942 0.00673365 -0.0311632 -0.67778 0.0194671 -0.235513 -0.118688 -0.143215 0.259905 -0.918123 0.11548 -0.574401 0.0488142 4.60247 -0.320723 1.48145 0.21228 0.876712 0.341148 -7.63715 -0.08669 -4.36576 -0.28295 -2.04002 0.41258 -0.685919 0.13839 0.0587355 0.136039 -0.233109 -21.6447 0.417791 -7.42308 0.117141 -2.5647 0.110189 -2.61363 -7.06832 16.2229 -2.86909 5.58211 10.1496 5.64609 -1.27651 132.868 -5.69546 43.3241 -2.30566 4.60048 -2.14826 13.7643 -24.5614 -124.118 -0.22334 0.0907896 -1.03075 -0.910105 -0.954607 1.3388 -4.05319 0.163957 -1.42431 0.11697 -0.93102 3.92825 0.149174 1.3027 0.247946 0.74152 36.5291 1.72588 11.7253 1.00184 6.21917 -34.9691 -2.51517 -11.1898 -0.933331 -6.50902 68.9198 -0.59723 22.8592 -0.324898 13.8755 -55.1851 1.40386 -19.0664 0.495573 0.995734 0.466465 -6.80369 127.25 3.23227 42.2799 1.06784 5.37295 1.09583 14.002 -970.805 -36.2051 -315.867 -12.2936 -21.2533 -11.8974 -100.295 -1007.87 -51.8671 -327.352 -15.8577 -21.8765 -16.2313 -102.887 -667.922 -1562.39 -0.216846 0.0892606 -1.0034 -0.884427 -0.930145 1.30269 -3.93897 0.159499 -1.38423 0.113792 -0.904883 3.84153 0.145111 1.27398 0.241192 0.725391 35.5462 1.67902 11.41 0.974653 6.05233 -33.9987 -2.44637 -10.8791 -0.907674 -6.32814 67.0965 -0.580767 22.2545 -0.315924 13.5084 -53.6464 1.3657 -18.5352 0.482099 0.968682 0.453787 -6.61438 124.219 3.14422 41.2735 1.03874 5.22658 1.06597 13.669 -944.559 -35.2215 -307.33 -11.9597 -20.6761 -11.5742 -97.5854 -980.061 -50.4486 -318.315 -15.4238 -21.2759 -15.7873 -100.045 -649.398 -1518.07 0.314963 -0.13557 1.49912 1.42178 0.484256 -1.53785 5.71197 0.0240672 1.94414 0.094736 1.23306 -5.88765 0.0447682 -2.0551 0.0836538 -1.33335 -53.143 -0.152493 -16.8575 -0.0587988 -8.83258 54.6124 2.063 18.3936 1.21128 10.6902 -35.0516 -1.15219 -11.6681 -0.64328 -7.21176 77.7514 0.337578 26.2908 0.0614611 0.953177 0.105696 9.01317 -190.957 0.945517 -65.6616 0.318113 1.77024 0.323354 -23.2416 1412.47 10.893 456.017 1.18229 6.14139 2.48983 142.361 1573.87 45.1624 528.824 13.0927 29.4298 13.461 178.549 940.939 2170.93 0.304933 -0.135285 1.46102 1.37994 0.476752 -1.49739 5.54307 0.0233505 1.88674 0.0921041 1.19678 -5.80066 0.043523 -2.02359 0.0813311 -1.31175 -51.7426 -0.149196 -16.4141 -0.0577321 -8.60184 53.0638 2.0061 17.8721 1.17754 10.3867 -34.3012 -1.12135 -11.4185 -0.626119 -7.05636 75.5114 0.327822 25.534 0.0596083 0.926742 0.102631 8.75404 -187.336 0.91921 -64.4 0.309268 1.72108 0.314359 -22.7843 1374.81 10.6111 443.868 1.1553 5.98334 2.42707 138.575 1529.8 43.9183 514.018 12.7313 28.6136 13.0897 173.551 914.189 2105.62 -0.298866 0.124328 -1.40664 -1.30987 -0.612742 1.49309 -5.42155 -0.0642081 -1.89263 -0.0869152 -1.19588 5.3921 -0.0154389 1.72158 -0.0251564 1.06895 49.859 -0.713583 15.7234 -0.363466 8.21042 -50.3197 -0.680953 -16.7488 -0.283948 -9.84163 44.2948 -2.62559 15.0058 -1.54424 9.11592 -73.8051 -0.69596 -25.3861 -0.184039 -0.877466 -0.2236 -8.99379 174.806 -0.314433 56.6448 -0.103935 -0.51103 -0.099881 17.7803 -1325.14 4.95771 -426.184 3.16956 1.65525 2.39577 -131.895 -1450.22 -18.1716 -483.451 -3.31822 -11.127 -4.1877 -160.666 -893.223 -2077.43 -0.289676 0.123397 -1.37028 -1.27193 -0.600138 1.45343 -5.26422 -0.0624129 -1.83785 -0.0845097 -1.16135 5.29808 -0.0150006 1.69232 -0.0244411 1.05043 48.5343 -0.693489 15.3063 -0.35316 7.99379 -48.9046 -0.661928 -16.2777 -0.275706 -9.5646 43.2347 -2.55351 14.646 -1.50182 8.89701 -71.7058 -0.676578 -24.6649 -0.17889 -0.853216 -0.217368 -8.73886 171.182 -0.305487 55.4813 -0.10098 -0.496463 -0.0970319 17.4227 -1289.61 4.8114 -414.767 3.07927 1.60322 2.32666 -128.367 -1409.84 -17.6672 -469.989 -3.22472 -10.8139 -4.07054 -156.192 -868.075 -2016.36 7.8437e-06 5.09207e-06 6.81957e-05 -0.000131163 5.16303e-05 -3.04614e-05 0.000151957 0.119871 0.00372817 0.153382 0.0220888 0.000273656 0.181293 -0.00492991 0.32807 0.0772987 -0.00238001 -0.456582 -0.0509309 -0.426339 -0.015317 -0.00499811 -2.02376 -0.164055 -1.53252 -0.0128152 -0.0035752 -0.305386 -0.231323 -0.166037 -0.0319714 0.00211256 1.08821 0.0340896 0.354133 1.39243 0.365991 0.0333972 0.00943856 3.91171 -0.105193 1.2696 7.07868 1.3083 -0.101895 0.0629255 8.08932 0.909244 3.03109 7.55338 2.93955 0.8841 -0.143655 -38.8893 -3.16842 -14.1057 -29.4497 -13.6352 -3.15322 0.0258332 0.0977406 9.70369e-06 9.88257e-06 6.22874e-05 -0.000123194 4.19778e-05 -2.74592e-05 0.000166639 0.1166 0.00363273 0.149197 0.0214899 0.00037255 0.176347 -0.00475992 0.319118 0.0752108 -0.00224336 -0.444122 -0.0495172 -0.414705 -0.0148842 -0.00477737 -1.96854 -0.159551 -1.4907 -0.0124485 -0.00318019 -0.297052 -0.224912 -0.161505 -0.0310392 0.00222585 1.05852 0.0332165 0.344471 1.35444 0.356004 0.0325049 0.0114759 3.80498 -0.101557 1.23496 6.88552 1.2726 -0.0988588 0.0599381 7.86857 0.88401 2.94837 7.34726 2.85933 0.859834 -0.138114 -37.8281 -3.08142 -13.7208 -28.6461 -13.2631 -3.067 0.02668 0.103839 0.0371858 0.0317604 0.292138 -0.567637 0.174403 -0.0842047 0.687066 0.0357553 0.224658 0.0206956 0.0447869 1.43784 0.0826607 0.423267 0.0091545 0.0526379 -10.3059 0.0987645 -3.42637 0.0388596 -1.66407 -21.7621 0.565623 -7.36668 0.163365 -4.35571 -12.398 1.28706 -4.64844 0.990126 -2.96229 9.41 0.339183 3.09818 0.110819 0.19929 0.118135 1.00467 47.2614 1.78873 14.5484 0.580824 0.206345 0.595196 4.04147 273.472 -0.168951 91.0711 -0.250019 0.295701 -0.156476 30.2971 -626.762 8.67381 -211.308 3.09193 0.69178 2.59218 -72.0426 114.228 443.906 0.0387587 0.0370439 0.279117 -0.54667 0.159359 -0.0791984 0.691809 0.0348877 0.226366 0.0202154 0.0483154 1.5313 0.0804475 0.455976 0.0089768 0.0778206 -9.93521 0.0976256 -3.30298 0.038768 -1.60015 -21.0631 0.551297 -7.13047 0.160142 -4.21565 -11.6886 1.25302 -4.39765 0.963815 -2.8069 9.36649 0.330908 3.0848 0.108112 0.194619 0.115238 1.00103 48.835 1.74084 15.1063 0.565273 0.20227 0.579265 4.24988 264.425 -0.191908 88.0565 -0.252693 0.27047 -0.161536 29.293 -607.638 8.45842 -204.865 3.01495 0.696636 2.52867 -69.8499 113.047 442.73 0.0661207 0.0463744 0.57908 0.424139 -0.644792 -0.589561 1.19834 0.227823 0.39134 0.168899 0.212149 1.98895 0.0642221 0.66652 0.232264 0.379076 -20.5266 2.98727 -6.91565 1.47538 -4.73444 16.2908 -3.59868 5.88243 -0.254995 3.55978 46.4982 11.8493 15.7027 7.34132 9.35636 16.3082 2.09319 5.36441 0.687757 1.55282 0.699469 1.7371 64.24 1.39252 21.4938 0.392121 5.02308 0.431978 7.20565 545.558 -49.7598 183.298 -17.4392 -24.1687 -16.8733 61.9349 469.476 -67.5062 165.347 -24.9753 -3.06447 -23.7105 60.9815 197.339 720.796 0.0638446 0.0439875 0.5642 0.411567 -0.625323 -0.573968 1.16136 0.221587 0.379232 0.164275 0.205494 1.91048 0.062462 0.640263 0.225913 0.363878 -19.9828 2.90548 -6.73239 1.43495 -4.60863 15.8271 -3.50069 5.7155 -0.248262 3.45878 45.1618 11.5258 15.2516 7.14087 9.08746 15.8244 2.03589 5.20506 0.668933 1.51031 0.680324 1.68536 61.965 1.35435 20.7331 0.381367 4.88573 0.420134 6.95092 530.96 -48.397 178.393 -16.9617 -23.5061 -16.4112 60.2772 456.297 -65.668 160.712 -24.2952 -2.98518 -23.0648 59.2761 191.601 699.134 0.11194 0.140823 0.723896 -0.953236 -1.28633 0.42265 2.06662 -0.180439 0.688174 -0.147248 0.433288 6.27013 -0.193654 2.03234 -0.189766 1.17623 -25.5193 -1.98623 -8.66828 -1.17598 -4.95426 -36.4817 1.26803 -12.9712 1.42016 -8.1539 93.3706 -2.9953 29.9009 -1.57152 17.0018 28.2969 -1.5942 9.42933 -0.498703 -1.30245 -0.517485 3.14066 205.017 -4.15613 67.1074 -1.34639 -4.05665 -1.38447 21.5584 677.009 39.1002 228.715 15.6015 23.2692 14.2392 78.3137 -1050.08 20.693 -365.977 7.79571 23.1942 7.52363 -132.792 343.451 1494.78 0.116316 0.154641 0.689642 -0.911497 -1.28077 0.418895 2.07768 -0.175205 0.691905 -0.142988 0.435107 6.4801 -0.188248 2.10398 -0.184381 1.22057 -24.5661 -1.92756 -8.34592 -1.14111 -4.76593 -35.184 1.23661 -12.5162 1.38495 -7.87053 91.8886 -2.91046 29.441 -1.52661 16.752 28.1371 -1.54789 9.37638 -0.484186 -1.2647 -0.502426 3.12322 207.645 -4.04009 68.0185 -1.3088 -3.94149 -1.3458 21.8853 653.985 37.9542 220.954 15.1485 22.585 13.8238 75.6675 -1015.62 20.1894 -354.048 7.6042 22.6295 7.33907 -128.517 339.639 1485.4 0.0897565 0.117785 0.502528 -0.881734 -0.0512812 -0.00239096 1.66125 -0.129202 0.52001 -0.0574543 0.281873 5.26134 -0.105764 1.57573 -0.00334789 0.843725 -17.6856 -2.13944 -6.1006 -1.39441 -3.2042 -33.7454 2.95976 -11.7205 2.1841 -7.14259 4.20006 -0.945551 -0.0553137 -0.603458 -0.908708 22.7651 -1.13758 7.28481 -0.326368 -0.493942 -0.363258 2.22479 172.209 -2.26327 53.5727 -0.707859 -0.0403531 -0.747263 15.3172 468.918 40.6092 160.069 14.5016 26.3886 14.1714 55.8704 -971.32 53.4769 -333.19 17.8742 38.1813 17.911 -117.476 276.422 1221.72 0.0941745 0.130893 0.475415 -0.843139 -0.077177 0.00486259 1.67826 -0.12539 0.526624 -0.0556623 0.286789 5.46994 -0.102765 1.65019 -0.00306522 0.891345 -16.9656 -2.07693 -5.8548 -1.35379 -3.06765 -32.5452 2.88194 -11.3073 2.12778 -6.89142 5.07035 -0.916875 0.275143 -0.585119 -0.686061 22.7099 -1.10394 7.27488 -0.316623 -0.478429 -0.352479 2.22717 175.109 -2.19909 54.6452 -0.687754 -0.0351238 -0.726053 15.745 451.917 39.428 154.295 14.0807 25.623 13.76 53.8752 -939.448 52.0742 -322.303 17.4061 37.2025 17.4414 -113.668 274.018 1217.4 -0.0969613 -0.127114 -0.551779 0.927864 0.292886 -0.124644 -1.79401 0.131177 -0.568829 0.0456188 -0.316753 -5.6749 0.134813 -1.81576 -0.0823031 -1.01879 19.4232 2.09596 6.70677 1.29368 3.57544 35.5095 -1.6312 12.174 -1.42951 7.56436 -21.6666 1.68294 -6.28905 0.715359 -2.94194 -24.5818 1.1527 -7.93202 0.337569 0.384298 0.375216 -2.47338 -185.713 2.8886 -60.2793 0.899919 -1.8102 0.961333 -19.032 -515.031 -40.1055 -175.929 -14.9082 -24.77 -14.0672 -61.4065 1022.09 -27.7697 347.544 -10.4755 -23.4832 -9.93649 120.625 -298.465 -1318.51 -0.101605 -0.140971 -0.522497 0.887115 0.313868 -0.128874 -1.81123 0.127293 -0.57539 0.044136 -0.321493 -5.89388 0.131015 -1.8909 -0.0802604 -1.06598 18.6412 2.03438 6.43955 1.25565 3.42575 34.2441 -1.58981 11.7427 -1.39398 7.29823 -22.1209 1.63397 -6.46663 0.693852 -3.07169 -24.5118 1.11848 -7.91605 0.327466 0.371651 0.364057 -2.47286 -188.711 2.8072 -61.3247 0.874525 -1.76519 0.934231 -19.4105 -496.512 -38.9335 -169.636 -14.4747 -24.0458 -13.657 -59.2313 988.499 -27.0719 336.155 -10.2105 -22.9093 -9.6857 116.694 -295.774 -1313.34 -0.00151941 -0.00398128 0.0177656 0.0434358 -0.32966 0.147779 -0.0294443 -0.0499909 -0.00895222 -0.0558844 -0.00424632 -0.182298 -0.104621 -0.0514692 -0.136874 -0.0111329 -0.636557 1.17819 -0.284671 0.868456 -0.175538 1.66101 -1.24011 0.588498 -1.75725 0.291776 23.7611 0.2908 7.32726 0.267304 4.11246 -0.409382 -0.45448 -0.128681 -0.146673 -0.507839 -0.153136 -0.0375782 -6.01329 -2.25805 -1.80423 -0.734922 -2.95442 -0.758029 -0.468217 16.9788 -20.774 6.9483 -6.97863 -15.3241 -7.00102 3.16036 47.7972 -23.6629 16.6186 -8.116 -33.5812 -7.94782 6.00085 -5.00628 -29.5965 -0.00188157 -0.00483196 0.0180685 0.0413963 -0.319061 0.143324 -0.0323051 -0.0486437 -0.00993063 -0.0543727 -0.00487146 -0.198023 -0.101773 -0.0569684 -0.133151 -0.0149812 -0.633142 1.1458 -0.281566 0.844607 -0.173635 1.59927 -1.20644 0.56695 -1.7095 0.280508 23.0549 0.282696 7.10799 0.2599 3.98861 -0.431475 -0.442231 -0.136269 -0.14272 -0.494102 -0.149009 -0.0402606 -6.29582 -2.19658 -1.90396 -0.714915 -2.87405 -0.737393 -0.505151 16.7628 -20.2029 6.84131 -6.78672 -14.9033 -6.80854 3.10179 46.1775 -23.0206 16.0596 -7.89569 -32.6686 -7.73208 5.80171 -5.17165 -30.4947 -0.00394578 -0.0116725 0.0610795 0.128177 -1.08879 0.512624 -0.0771626 -0.013172 -0.0218803 -0.000162853 -0.0043648 -0.5349 -0.0467211 -0.153535 0.0402312 -0.0560465 -2.18524 0.258309 -0.729567 0.158355 -0.534751 4.90137 0.434344 1.56201 -0.476791 0.923633 78.4874 -0.139273 25.9477 0.103045 15.5157 -1.07581 -0.121303 -0.32387 -0.0413976 -0.00282832 -0.0379587 -0.0846103 -17.6486 -1.01004 -5.34968 -0.333313 0.864738 -0.327065 -1.42817 58.2578 -4.23638 19.4552 -1.3687 -2.59386 -1.54347 6.50744 141.04 8.83954 45.684 2.48011 -8.61226 2.84837 14.3236 -13.1735 -82.5768 -0.00503798 -0.0142058 0.0617544 0.122139 -1.05432 0.49738 -0.0859496 -0.0128626 -0.024918 -0.000197587 -0.00644852 -0.581836 -0.0454659 -0.169868 0.0391 -0.0668602 -2.16709 0.250539 -0.72352 0.153585 -0.52874 4.71882 0.421979 1.50307 -0.464354 0.888599 76.1737 -0.135976 25.1822 0.0999061 15.0577 -1.14534 -0.118448 -0.348029 -0.0404148 -0.00310682 -0.0370744 -0.0933238 -18.4947 -0.982904 -5.64652 -0.324356 0.840421 -0.318283 -1.53697 57.4031 -4.108 19.1699 -1.32695 -2.51512 -1.49703 6.41211 136.254 8.58847 44.1238 2.40902 -8.38827 2.7673 13.8276 -13.7117 -85.3946 0.00306196 0.00836941 -0.03984 -0.0914274 0.727067 -0.332392 0.0595012 0.0261162 0.0198817 0.00754563 0.00793015 0.38324 0.01648 0.127377 -0.0847551 0.061943 1.42652 -0.769569 0.465355 -0.585648 0.354126 -3.49625 0.555491 -1.17706 0.959014 -0.690744 -52.4083 -2.31241 -16.9789 -1.42794 -10.0073 0.827978 0.238411 0.27653 0.0808955 0.0695357 0.0785218 0.0930764 12.6417 0.356982 4.20676 0.108245 -1.82636 0.102672 1.40157 -38.0408 13.4119 -12.5105 4.50029 10.2373 4.54866 -4.08074 -100.608 10.3226 -33.7955 3.80282 18.0363 3.80532 -11.4552 10.1294 61.104 0.00382744 0.010159 -0.0404098 -0.0871355 0.703853 -0.322434 0.0655853 0.025439 0.0219112 0.00736746 0.0092725 0.416323 0.0160442 0.138423 -0.0824188 0.0689869 1.41695 -0.74806 0.462465 -0.56935 0.350535 -3.36631 0.540697 -1.1334 0.933251 -0.664939 -50.8565 -2.24896 -16.4749 -1.38874 -9.7098 0.875357 0.232227 0.292333 0.078792 0.06789 0.0764864 0.0983362 13.2362 0.347541 4.4053 0.105389 -1.77601 0.0999721 1.46789 -37.5228 13.0369 -12.3429 4.37437 9.95231 4.42148 -4.02758 -97.1992 10.0479 -32.6515 3.70148 17.5519 3.70385 -11.0681 10.4882 63.025 -0.237063 0.0754403 -1.15368 -0.952999 -0.810446 1.40353 -4.30302 0.0221678 -1.44945 -0.0267139 -0.907974 3.26214 0.0995396 0.981414 0.0181011 0.560945 40.8824 0.177417 13.9746 0.0562719 7.70574 -36.6205 -1.78083 -11.2565 -1.53035 -6.28023 58.5057 -0.549423 19.3069 -0.433419 11.8067 -58.5899 0.111448 -19.6741 0.109654 -0.312746 0.0355866 -6.64777 105.651 2.15901 32.9373 0.738563 0.40972 0.700032 9.47394 -1086.47 -9.44242 -368.594 -1.32287 -4.91864 -2.45118 -127.043 -1055.5 -37.9233 -333.949 -11.0474 -33.5353 -11.7115 -99.5187 -709.154 -1733.9 -0.230339 0.0739881 -1.1227 -0.926455 -0.789345 1.3655 -4.18329 0.0215736 -1.40913 -0.0259766 -0.88273 3.1862 0.0968277 0.958998 0.0176143 0.548262 39.7756 0.172729 13.5963 0.0548319 7.4973 -35.6109 -1.73213 -10.9459 -1.48847 -6.10677 56.9459 -0.534325 18.7923 -0.421522 11.4919 -56.9702 0.108504 -19.1303 0.106693 -0.304137 0.0346478 -6.46403 103.05 2.10019 32.1327 0.718439 0.398693 0.680961 9.24685 -1056.98 -9.18749 -358.588 -1.28771 -4.78612 -2.38522 -123.594 -1026.5 -36.8864 -324.77 -10.7453 -32.6179 -11.3912 -96.7808 -689.613 -1685.51 -0.300339 0.103654 -1.50326 -1.32481 -0.378807 1.54415 -5.4479 -0.129611 -1.75208 -0.12122 -1.0513 4.5021 -0.00363701 1.58402 0.0391499 1.09934 53.2842 -1.18747 18.0679 -0.781967 9.86271 -50.8922 0.362877 -15.9632 -0.402245 -9.18923 27.4186 -0.320833 9.30617 -0.105576 5.63457 -74.1621 -1.29024 -24.1495 -0.376407 -1.18932 -0.40807 -7.66454 146.024 -0.0628497 50.4819 -0.0298669 0.871284 -0.0190839 18.0458 -1416.18 12.8254 -477.863 7.50778 8.74088 5.55184 -163.101 -1466.7 1.82903 -470.189 1.10123 -13.4646 1.01682 -144.523 -897.534 -2162.86 -0.291025 0.103484 -1.46443 -1.28629 -0.372916 1.50319 -5.2891 -0.126028 -1.70088 -0.117876 -1.02056 4.43661 -0.00351944 1.55992 0.0381128 1.08085 51.869 -1.1544 17.5878 -0.760211 9.60159 -49.458 0.353454 -15.5124 -0.390735 -8.92932 26.8308 -0.311611 9.1058 -0.10239 5.51304 -72.0464 -1.25461 -23.4598 -0.365999 -1.15654 -0.396794 -7.44512 143.277 -0.0607392 49.5171 -0.0289233 0.848182 -0.0184296 17.6911 -1378.22 12.4635 -465.053 7.29881 8.49496 5.39632 -158.727 -1425.81 1.78832 -457.067 1.07437 -13.0869 0.992199 -140.481 -872.207 -2099.12 -0.268701 0.0865548 -1.31886 -1.11873 -0.637661 1.46446 -4.87632 -0.211746 -1.5759 -0.147474 -0.97786 3.74819 -0.0552471 1.26119 -0.0240378 0.694874 46.7395 -2.54985 16.1445 -1.51618 8.799 -42.9849 0.706701 -13.058 -0.760438 -7.50974 46.0544 -1.75762 15.9293 -1.12479 9.73912 -66.3916 -2.024 -21.6886 -0.638038 -1.41837 -0.648724 -6.93955 121.451 -1.17908 40.746 -0.407015 -0.496611 -0.376459 13.7345 -1242.16 37.9716 -424.385 14.9496 22.3773 13.531 -148.245 -1238.9 9.23431 -388.998 4.45497 -19.4576 4.24078 -113.734 -803.555 -1960.21 -0.260867 0.0853866 -1.28385 -1.08714 -0.622257 1.42502 -4.7387 -0.205947 -1.53137 -0.143434 -0.950256 3.67167 -0.0537313 1.23537 -0.0233679 0.681079 45.4815 -2.47997 15.7098 -1.47462 8.5625 -41.7916 0.687633 -12.6948 -0.739448 -7.30071 44.8697 -1.70945 15.5187 -1.09397 9.48784 -64.5386 -1.96858 -21.083 -0.620566 -1.37952 -0.63096 -6.74558 118.693 -1.14673 39.8195 -0.395851 -0.482759 -0.366126 13.4216 -1208.57 36.9301 -412.907 14.5399 21.7633 13.16 -144.235 -1204.7 8.98647 -378.252 4.33484 -18.9221 4.12646 -110.587 -781.253 -1904.6 -0.000243899 -0.000573374 0.000380309 0.00525785 -0.0206439 0.00895504 -0.00462519 0.0747362 -0.00498559 0.0775538 -0.0083434 -0.0258552 0.147773 -0.0148532 0.179129 -0.0274694 -0.0142251 -1.41016 0.034306 -1.0308 0.04267 0.201188 1.38198 0.0989129 1.64922 0.0441007 1.48669 -0.0426048 0.383741 -0.0144384 0.283509 -0.063876 0.678368 -0.0525637 0.2176 0.703968 0.226312 -0.0382836 -0.848803 3.18836 -0.417517 1.04005 3.86486 1.07035 -0.231076 0.384667 24.9851 -0.563454 8.57187 18.2634 8.51799 -0.648974 5.7906 26.5765 2.54429 9.41566 31.7142 9.03757 1.25493 -0.778578 -4.37574 -0.000280025 -0.00065941 0.000453421 0.00502382 -0.0199105 0.0086659 -0.00488736 0.0726951 -0.00497915 0.0754362 -0.00819428 -0.0273436 0.14374 -0.0151797 0.17424 -0.0271599 -0.0153161 -1.37171 0.0328757 -1.00269 0.0411998 0.193958 1.34425 0.095632 1.6042 0.0425468 1.43999 -0.0414602 0.371221 -0.0140561 0.27454 -0.0656588 0.659841 -0.0523059 0.211657 0.684746 0.220132 -0.0376319 -0.87298 3.10134 -0.421913 1.01167 3.75937 1.04114 -0.23004 0.400376 24.3038 -0.539324 8.33813 17.7653 8.28572 -0.628334 5.59916 25.8509 2.46368 9.15862 30.8485 8.79085 1.21694 -0.78934 -4.43715 -0.036498 -0.0605946 -0.0881727 0.693641 0.0147351 -0.626507 -0.684813 -0.0140568 -0.223952 -0.00762252 -0.126891 -2.73994 -0.0679357 -0.889548 -0.00447081 -0.504365 3.03986 0.321392 1.00583 0.19364 0.274666 26.5589 -0.666336 8.52749 -0.758787 5.1856 -1.41319 -0.303998 -0.763189 -0.838644 -0.592834 -9.42578 -0.142367 -3.10386 -0.0407784 -0.0807404 -0.0492638 -1.00731 -90.0277 -1.47571 -29.5024 -0.481358 -0.113257 -0.497273 -9.48726 -80.0359 -6.14922 -26.5673 -2.03571 -3.71408 -1.97881 -8.81022 764.585 -10.1287 248.878 -3.70756 -11.5978 -3.04425 79.0068 -114.7 -554.933 -0.0403136 -0.070377 -0.0763769 0.664529 0.0334575 -0.614448 -0.709807 -0.0138742 -0.232417 -0.00757163 -0.132262 -2.91193 -0.0661609 -0.947572 -0.00448287 -0.540099 2.79056 0.309729 0.922804 0.186555 0.232761 25.6385 -0.650214 8.22936 -0.740379 5.00468 -2.06471 -0.297718 -0.972843 -0.817072 -0.715283 -9.56511 -0.140306 -3.15148 -0.0402544 -0.0799635 -0.048527 -1.02402 -92.8952 -1.43714 -30.4731 -0.468776 -0.113059 -0.484279 -9.82096 -74.9048 -5.93017 -24.8576 -1.9625 -3.58082 -1.90746 -8.24004 739.961 -9.89189 240.83 -3.62013 -11.3255 -2.97461 76.4291 -115.17 -560.126 -0.0237362 -0.0404795 -0.0604731 0.427768 0.138639 -0.420251 -0.445055 0.0501707 -0.147346 0.0333659 -0.0864148 -1.82644 0.0147915 -0.631701 -0.0714956 -0.372258 2.08905 -0.815359 0.680118 -0.743006 0.235532 16.3769 -0.934412 5.04921 -0.162897 3.05487 -10.2278 -6.57562 -2.98239 -3.93232 -1.7201 -6.12439 0.445874 -2.03308 0.154231 0.295406 0.152706 -0.671669 -59.9716 0.31258 -20.4883 0.0835861 -1.55381 0.0910036 -7.15578 -55.04 14.1316 -18.0734 4.80354 12.9681 4.69857 -5.83343 471.444 -16.306 149.441 -5.82887 -1.29101 -5.40683 44.7399 -74.5182 -364.28 -0.0261509 -0.0466535 -0.0528467 0.409614 0.147028 -0.411989 -0.460711 0.0486739 -0.152602 0.0323555 -0.089679 -1.93365 0.0143377 -0.666843 -0.06963 -0.393603 1.92617 -0.794952 0.626183 -0.723878 0.207204 15.8055 -0.910226 4.86978 -0.159913 2.94642 -10.3879 -6.39747 -3.0477 -3.82586 -1.7614 -6.20966 0.432547 -2.06182 0.149648 0.286437 0.148152 -0.681473 -61.7237 0.302968 -21.0594 0.0809532 -1.51325 0.0881547 -7.33768 -51.6624 13.7786 -16.9535 4.6837 12.6346 4.58141 -5.46436 456.186 -15.8863 144.563 -5.67856 -1.28387 -5.26784 43.2506 -74.776 -367.283 0.152411 0.131384 1.04537 -0.377085 -0.83385 -0.377589 2.79222 -0.133589 0.958527 -0.128507 0.641948 5.81089 -0.0473995 2.01296 -0.0990867 1.33823 -36.9451 -2.45393 -12.2891 -1.58683 -6.70332 -14.3802 -0.109357 -4.54931 0.216151 -2.59665 60.5712 -3.72514 20.3521 -2.02747 12.602 38.1359 -1.15394 12.9688 -0.398128 -1.12061 -0.380145 4.48919 189.593 -1.0022 64.8499 -0.34738 -2.10308 -0.318905 22.7046 980.952 49.1519 326.784 17.7438 31.6473 16.7041 108.729 -413.419 -3.54424 -133.262 -1.54032 2.54498 -1.40058 -41.4336 462.293 1790.46 0.153685 0.140711 1.00624 -0.355295 -0.832692 -0.361599 2.76535 -0.129717 0.94883 -0.124823 0.634406 5.93094 -0.0460171 2.05096 -0.0962316 1.3576 -35.7491 -2.38371 -11.891 -1.5415 -6.48155 -13.7668 -0.104047 -4.35127 0.212846 -2.48128 59.6976 -3.62121 20.057 -1.97066 12.4147 37.5431 -1.12039 12.7643 -0.3866 -1.08843 -0.369087 4.4166 190.432 -0.972931 65.0853 -0.337277 -2.04243 -0.309555 22.7542 950.858 47.7529 316.756 17.2397 30.7478 16.2287 105.39 -397.892 -3.40284 -128.206 -1.48279 2.52537 -1.3472 -39.8266 453.743 1764.57 -0.132947 -0.117556 -0.878026 0.401221 0.263071 0.492086 -2.4379 0.173622 -0.786498 0.10786 -0.453211 -5.20886 0.106936 -1.56817 0.108758 -0.873986 31.0191 3.20166 10.3516 2.08734 5.50842 15.312 -1.28028 5.48366 -0.264574 3.28899 -19.3651 2.32552 -5.76425 1.43778 -3.2443 -33.3067 1.52478 -10.8689 0.455189 0.938973 0.496522 -3.4643 -170.052 2.2889 -53.0674 0.721413 2.31532 0.766136 -15.2891 -823.506 -61.4865 -274.93 -21.329 -39.9465 -20.8553 -91.8643 440.319 -23.0645 154.224 -8.18471 -3.36996 -7.96278 56.4903 -403.814 -1575.46 -0.134549 -0.126776 -0.843863 0.379205 0.276677 0.473185 -2.41885 0.168666 -0.780877 0.104746 -0.450444 -5.33489 0.103933 -1.61481 0.105645 -0.90393 29.9919 3.11116 10.0088 2.02843 5.32071 14.6815 -1.24759 5.2629 -0.259851 3.1564 -19.5867 2.25988 -5.85744 1.39712 -3.30643 -32.8289 1.4812 -10.7162 0.442129 0.911801 0.482313 -3.41781 -171.198 2.22459 -53.5492 0.701126 2.249 0.744606 -15.5159 -797.832 -59.7531 -266.358 -20.7278 -38.8218 -20.2674 -88.9993 424.217 -22.4782 148.649 -7.9763 -3.32596 -7.7601 54.4904 -396.707 -1554.57 -0.138188 -0.121894 -0.918239 0.401691 0.390638 0.458759 -2.53362 0.130758 -0.858095 0.0758443 -0.497878 -5.39928 0.0672169 -1.85442 -0.0153142 -1.00201 32.4418 2.6285 10.6873 1.72108 5.66964 15.3275 -0.95426 5.06189 -0.636573 3.22187 -28.5802 1.71155 -9.67316 1.05086 -5.72568 -34.6127 1.13364 -11.6648 0.357788 0.646761 0.388975 -3.97583 -176.249 1.43122 -59.9406 0.451448 -0.362892 0.494573 -20.7947 -861.294 -51.551 -285.081 -17.7632 -33.594 -17.3768 -93.5727 440.741 -16.7983 146.161 -5.31057 -10.5169 -5.55047 48.07 -419.637 -1635.98 -0.13977 -0.131289 -0.882738 0.379401 0.401254 0.440638 -2.51308 0.126966 -0.850894 0.0736 -0.494119 -5.52644 0.065295 -1.89537 -0.0150455 -1.02973 31.3716 2.55356 10.3338 1.67212 5.47666 14.6916 -0.930513 4.85097 -0.621758 3.0901 -28.568 1.66261 -9.6656 1.02073 -5.72365 -34.1094 1.10068 -11.4937 0.34737 0.627527 0.377686 -3.91652 -177.362 1.39027 -60.2804 0.438514 -0.356207 0.480439 -20.8865 -834.514 -50.0873 -276.206 -17.2588 -32.6418 -16.8833 -90.6525 424.531 -16.384 140.774 -5.18094 -10.279 -5.41395 46.289 -412.191 -1613.96 +4 0.301495 -0.0934674 1.50161 1.3183 0.348895 -1.5352 5.01346 0.129228 1.57567 0.241187 0.959415 -4.1573 0.0411114 -1.66666 0.0721863 -1.15088 -65.3205 1.73023 -22.694 1.87145 -13.1325 47.7089 4.35446 17.8508 1.64556 11.56 -24.3502 0.0194541 -7.24338 0.354904 -5.49434 62.7032 1.09039 20.1137 0.360185 2.07892 0.365971 6.18642 -135.474 0.877236 -51.209 0.303279 1.49282 0.271387 -21.1511 2127.95 -35.8979 730.086 -12.3198 -38.3282 -12.2269 257.172 1296.75 82.1485 469.036 30.8481 32.858 28.2647 180.999 697.589 2013.5 0.288116 -0.103917 1.47336 1.27095 0.360121 -1.50001 4.83291 0.125641 1.5181 0.234404 0.924437 -4.32248 0.0399421 -1.71408 0.0698454 -1.1753 -63.8047 1.68185 -22.1637 1.81892 -12.828 46.1937 4.2329 17.2913 1.59878 11.2001 -24.3953 0.0183193 -7.28391 0.343901 -5.48829 60.6209 1.06013 19.4412 0.350189 2.02048 0.355817 5.97641 -137.749 0.852281 -51.8026 0.294665 1.44413 0.263642 -21.2379 2075.46 -34.8934 712.024 -11.9749 -37.2512 -11.885 250.775 1257.38 79.8562 454.883 29.9877 31.9265 27.4763 175.593 675.402 1938.46 -0.223055 0.0633606 -1.07742 -0.876097 -0.846136 1.36446 -3.71162 -0.089124 -1.27146 -0.149316 -0.848119 2.81037 0.0235105 0.721024 -0.0172274 0.225792 46.8546 -1.84333 16.0027 -1.42456 9.12996 -31.7099 -2.59335 -12.3098 -0.571661 -8.49047 58.3989 -0.553183 18.8578 0.218697 11.5233 -46.4317 -0.752589 -15.7706 -0.256204 -1.29495 -0.257772 -5.45419 91.5007 0.50896 25.8771 0.167794 -0.331098 0.165699 5.53244 -1526.24 38.8197 -517.657 13.4244 29.2765 13.0904 -178.596 -861.931 -49.145 -319.832 -19.8304 -12.3728 -17.1787 -128.357 -516.623 -1510.46 -0.21375 0.0697263 -1.05591 -0.845086 -0.835784 1.33128 -3.58293 -0.0866517 -1.2276 -0.145116 -0.819424 2.90714 0.0228842 0.759295 -0.0165342 0.254545 45.7403 -1.79208 15.6208 -1.3847 8.9141 -30.7112 -2.52091 -11.9285 -0.555027 -8.23069 57.2346 -0.537554 18.4873 0.213423 11.2961 -44.9313 -0.731713 -15.2623 -0.249099 -1.25855 -0.250625 -5.27924 92.7206 0.495397 26.4127 0.163322 -0.317283 0.161291 5.7972 -1488.01 37.7401 -504.672 13.051 28.4567 12.7264 -174.103 -835.907 -47.773 -310.253 -19.2775 -12.0158 -16.6993 -124.559 -500.539 -1456.66 -0.279577 0.0813715 -1.37115 -1.16954 -0.541183 1.47572 -4.6507 -0.120676 -1.51173 -0.150172 -0.941996 3.61605 0.0420371 1.11831 0.112451 0.692508 59.6361 -2.42834 20.5267 -1.83465 11.6723 -42.3292 -2.63394 -15.4026 -0.251633 -10.0629 37.5148 -0.804696 12.3218 -0.420024 7.68873 -58.1733 -1.01817 -19.0788 -0.340518 -1.31426 -0.338469 -6.1596 117.803 0.908059 37.413 0.315144 2.46569 0.286592 11.19 -1942.66 51.1922 -662.341 17.7414 37.7287 17.2997 -230.788 -1150.57 -50.5907 -408.266 -19.6861 -7.24156 -17.3162 -153.05 -647.232 -1885.36 -0.267573 0.0901711 -1.34449 -1.12796 -0.543931 1.44109 -4.48659 -0.117328 -1.45807 -0.145918 -0.908796 3.75355 0.0409079 1.16663 0.109646 0.721024 58.2335 -2.3608 20.0415 -1.78327 11.3993 -40.9927 -2.56005 -14.9209 -0.243511 -9.75052 37.0877 -0.781996 12.1857 -0.407409 7.60001 -56.2697 -0.989928 -18.4527 -0.331073 -1.27708 -0.329083 -5.95633 119.65 0.883661 38.0817 0.306664 2.40406 0.278909 11.4495 -1894.34 49.7682 -645.832 17.2478 36.6713 16.8186 -225.013 -1115.77 -49.1728 -395.974 -19.135 -7.02041 -16.8311 -148.478 -626.883 -1816.83 -0.0117988 -0.00858281 -0.103216 -0.0820179 0.108828 0.111976 -0.19538 0.113295 -0.063776 -0.0476232 -0.0499384 -0.357757 -0.0933792 -0.10376 -0.305902 -0.103165 4.49116 2.48095 1.59813 0.055706 0.99895 -2.96668 -7.12035 -0.613403 -5.91432 -0.42853 -7.45391 -0.215108 -2.1007 -3.25729 -1.36756 -2.44018 0.945558 -0.802502 0.318084 -0.400172 0.303921 -0.261456 -11.4093 -2.00629 -3.47171 -0.717254 -6.57555 -0.815215 -0.940076 -146.322 -53.9552 -51.0222 -19.1053 -1.36616 -18.3328 -18.5376 -80.6221 -129.313 -20.1562 -45.0723 -107.433 -42.7791 -2.23502 -27.1285 -114.328 -0.0110819 -0.00733909 -0.101386 -0.0789058 0.104215 0.109441 -0.186723 0.110172 -0.0609261 -0.0462996 -0.0479027 -0.326259 -0.0908012 -0.0936795 -0.297438 -0.0959782 4.38938 2.41258 1.56144 0.0542407 0.97586 -2.86944 -6.92386 -0.591295 -5.7511 -0.413532 -7.19294 -0.20913 -2.02419 -3.16736 -1.3186 -2.34559 0.919495 -0.771259 0.309316 -0.38905 0.295544 -0.2512 -10.63 -1.9509 -3.22091 -0.697454 -6.39362 -0.792712 -0.862348 -142.766 -52.4683 -49.7753 -18.5788 -1.33002 -17.8276 -18.0801 -78.119 -125.744 -19.5062 -43.8285 -104.468 -41.5986 -2.14138 -26.1524 -109.667 0.0075072 0.00684809 0.0549806 -0.113554 0.0312539 -0.0171118 0.126153 0.0217392 0.0504134 0.111635 0.0244224 0.299389 0.0519276 0.13857 0.505852 0.0701591 -2.38108 -0.0684171 -0.821444 -0.165399 -0.473028 -4.11448 -0.797471 -1.27623 -0.232672 -0.637286 -2.13544 1.63541 -0.724176 1.42208 -0.5578 1.58332 0.181809 0.59785 0.0550472 0.933796 0.0592798 0.245621 9.70222 1.11584 4.06816 0.359668 10.87 0.406773 1.91455 77.4537 1.54472 26.4489 0.57074 3.67245 0.630086 9.22031 -111.879 -14.736 -35.6921 -6.25244 -4.47975 -5.9636 -10.8787 17.6456 79.4431 0.00748541 0.0071358 0.0529828 -0.11002 0.0296292 -0.0163782 0.12422 0.0211405 0.0495394 0.108561 0.0240605 0.301369 0.0504968 0.138164 0.491914 0.0702789 -2.30496 -0.0665059 -0.795294 -0.160804 -0.457871 -3.99371 -0.775424 -1.23858 -0.226204 -0.618206 -2.05033 1.59033 -0.695413 1.38291 -0.537094 1.55257 0.176801 0.585674 0.0535314 0.908083 0.0576471 0.240288 9.65454 1.08509 4.02935 0.349758 10.5705 0.395564 1.88626 75.0908 1.50159 25.6436 0.554813 3.57044 0.612534 8.94057 -108.662 -14.3286 -34.6632 -6.07965 -4.35528 -5.7988 -10.5635 17.2668 77.9659 0.0208836 0.0190862 0.155054 -0.319861 0.0851172 -0.0433771 0.350923 0.0226005 0.126815 0.0478474 0.0572033 0.834328 0.10957 0.350823 0.222298 0.163416 -6.71528 -0.053889 -2.22261 -0.0196733 -1.26371 -11.59 0.00555119 -3.82872 -0.201299 -2.01282 -5.81507 0.872245 -2.1487 0.833661 -1.56285 4.40432 0.189515 1.55098 0.0616737 0.40412 0.0617653 0.57274 27.0369 2.35475 10.5776 0.764355 4.78645 0.803121 4.58902 218.443 1.33854 72.5523 0.479193 0.660943 0.488237 24.0226 -315.151 -0.674803 -104.779 -0.749141 -4.38446 -0.317426 -34.8273 49.0846 221.09 0.0208206 0.0198795 0.149444 -0.309926 0.0806579 -0.0414561 0.345528 0.0219796 0.124747 0.0465412 0.0564886 0.839665 0.106551 0.350607 0.216203 0.164599 -6.50114 -0.0523355 -2.15164 -0.0190377 -1.22301 -11.2501 0.0055473 -3.71633 -0.195606 -1.95315 -5.5821 0.84825 -2.0651 0.810792 -1.50501 4.31862 0.184308 1.52014 0.0599791 0.393087 0.0600681 0.560935 26.9001 2.28988 10.4891 0.7433 4.6552 0.780998 4.53034 211.791 1.30016 70.3414 0.465462 0.640694 0.474289 23.2896 -306.094 -0.653487 -101.766 -0.727502 -4.26098 -0.307764 -33.8248 48.0295 216.969 -0.190668 -0.129365 -1.35016 -0.0048936 1.38832 0.592596 -3.17854 -0.0094862 -1.04454 0.00294254 -0.61643 -5.52071 -0.115579 -1.72846 0.0462984 -0.987954 58.64 0.666711 20.1655 0.316423 12.0263 -0.151187 1.14486 0.0888112 0.878108 0.289732 -95.3534 2.3041 -31.3642 2.51036 -18.644 -39.7874 -0.0864271 -13.1438 -0.0145736 -0.0167647 -0.0270308 -4.3029 -177.484 -2.49014 -56.7825 -0.842401 0.920817 -0.857467 -17.3279 -1909.32 -15.9493 -650.578 -5.63347 -8.91609 -4.75084 -225.816 -3.87393 20.7517 1.22911 7.485 15.915 6.5965 2.11279 -442.832 -1848.94 -0.184093 -0.12241 -1.31635 -0.00189941 1.34461 0.578113 -3.07989 -0.00921859 -1.01206 0.00289569 -0.597215 -5.2957 -0.112382 -1.65652 0.0451126 -0.946104 57.097 0.648496 19.6341 0.307935 11.7096 -0.0951707 1.11367 0.10382 0.854253 0.292435 -92.5373 2.24071 -30.4367 2.44144 -18.092 -38.5984 -0.0839935 -12.7506 -0.0141554 -0.0160159 -0.0262695 -4.17399 -171.027 -2.42126 -54.695 -0.819103 0.897377 -0.833751 -16.6758 -1858.27 -15.5131 -633.175 -5.47943 -8.67538 -4.62105 -219.769 -2.82695 20.1863 1.51179 7.28108 15.4826 6.4169 2.16216 -429.852 -1792.87 -0.14593 -0.115011 -0.913784 0.226409 0.0907585 0.619478 -2.44015 0.013512 -0.854109 -0.027455 -0.489537 -4.96188 -0.0562132 -1.84806 -0.051817 -1.04416 39.6405 1.16166 13.4217 0.561536 7.99264 8.19613 -0.978085 3.28758 -0.931539 2.62804 -6.29326 0.477374 -3.05364 0.228654 -1.63887 -30.5757 0.107266 -10.5368 0.0415676 -0.261075 0.0369811 -3.73885 -160.099 -1.21426 -57.5557 -0.414267 -1.18001 -0.440483 -21.9912 -1290.19 -26.2099 -435.059 -9.02558 -13.57 -8.501 -148.005 222.798 -17.1879 84.5912 -6.10065 -16.373 -5.61067 35.0686 -340.479 -1473.31 -0.142651 -0.113759 -0.886644 0.218544 0.0913274 0.60134 -2.37909 0.013136 -0.832633 -0.0267172 -0.477292 -4.86627 -0.0546681 -1.81085 -0.0504395 -1.02364 38.5052 1.12953 13.0374 0.545914 7.7637 7.94071 -0.951327 3.18702 -0.906054 2.5495 -6.2253 0.464121 -3.00483 0.222169 -1.61511 -29.7845 0.104279 -10.2636 0.040412 -0.254037 0.0359522 -3.64154 -156.569 -1.18089 -56.2639 -0.402879 -1.14857 -0.428373 -21.4834 -1253.69 -25.4849 -422.755 -8.77591 -13.1928 -8.26585 -143.821 216.12 -16.7178 82.0789 -5.93383 -15.9252 -5.45726 34.0405 -331.523 -1435.55 -0.126549 -0.0989796 -0.789851 0.223273 -0.173866 0.684669 -2.11633 0.016728 -0.741082 -0.076905 -0.457307 -4.27205 -0.00359797 -1.65302 -0.301744 -1.08615 34.2625 0.950691 11.3232 0.441387 6.60356 8.08318 -0.162516 2.40781 -0.646539 1.46859 11.9027 0.411787 3.27298 0.224892 2.03919 -26.5192 0.134856 -9.14153 0.0520452 -0.669757 0.0474423 -3.25184 -137.861 -0.0831273 -50.8898 -0.0262393 -6.53923 -0.0933165 -20.3235 -1115.13 -21.4957 -370.005 -7.31559 -10.7747 -6.92512 -121.991 219.733 -2.40658 68.2956 -0.871556 -11.2121 -0.299092 19.3915 -295.313 -1275.72 -0.123766 -0.0980691 -0.76623 0.215579 -0.166159 0.664787 -2.06387 0.0162634 -0.722615 -0.0748025 -0.445885 -4.19331 -0.00350369 -1.62047 -0.293471 -1.06404 33.2776 0.924379 10.9976 0.429085 6.41338 7.8324 -0.15824 2.33202 -0.628903 1.42234 11.4743 0.400347 3.14916 0.21852 1.96263 -25.8371 0.131109 -8.90587 0.0506011 -0.65144 0.0461254 -3.16766 -134.898 -0.0809411 -49.7665 -0.0255505 -6.35994 -0.0907793 -19.8566 -1083.51 -20.9009 -359.511 -7.11313 -10.4748 -6.73347 -118.53 213.168 -2.34393 66.242 -0.848867 -10.9065 -0.292094 18.7989 -287.58 -1243.26 -0.239029 0.590953 -0.332484 -4.52964 -5.26743 3.62708 -3.93501 -0.240168 -1.20556 -0.436589 -0.783543 25.7631 0.166437 8.87322 -0.152529 5.48454 14.8142 -6.32172 3.68704 -4.74112 0.668057 -164.006 -3.7821 -56.4544 0.0276836 -36.5981 363.102 -3.28226 119.565 -0.434556 73.0823 -49.0486 -2.0142 -15.4713 -0.689009 -3.69599 -0.655708 -4.56896 834.132 3.61071 284.282 1.23995 -2.92514 1.38298 98.9704 -486.405 136.811 -135.169 49.1172 102.361 44.8602 -27.3557 -4458.5 -79.5467 -1523.58 -28.2246 -9.88067 -27.2031 -532.461 -544.749 6.74852 -0.21904 0.609119 -0.358134 -4.37562 -5.17732 3.54597 -3.71463 -0.233483 -1.13497 -0.424199 -0.739399 25.7929 0.161941 8.87555 -0.147396 5.48188 15.1613 -6.14562 3.83808 -4.60793 0.802277 -158.955 -3.6739 -54.7198 0.0306098 -35.4799 354.984 -3.19016 116.904 -0.419355 71.4516 -46.7618 -1.95814 -14.7328 -0.669841 -3.59114 -0.637463 -4.33873 827.029 3.51315 281.748 1.20641 -2.82457 1.34553 98.0137 -489.389 132.999 -136.926 47.7491 99.4852 43.6104 -28.4415 -4325.97 -77.2823 -1478.34 -27.4207 -9.54126 -26.4291 -516.681 -521.926 58.1765 0.126416 -0.182384 0.244403 1.89548 3.60738 -2.22352 2.09278 0.119004 0.726544 0.190918 0.590397 -7.95671 0.176808 -2.36145 0.0776513 -1.03198 -10.7319 0.0143551 -4.08293 -0.759486 -2.19114 68.6556 2.42528 27.0857 -0.564844 18.6764 -248.321 -0.177702 -78.2108 -1.99991 -45.9669 26.1351 0.998388 8.95758 0.300519 1.62117 0.346134 3.1476 -257.673 3.7869 -79.6773 1.24751 1.55943 1.36774 -22.3663 350.7 -0.0376674 128.004 -0.108162 16.8614 -0.602849 50.1945 1866.63 48.57 700.488 21.8351 -5.89445 18.3918 284.819 290.541 402.412 0.118598 -0.188498 0.248921 1.8338 3.52572 -2.16832 1.99889 0.115702 0.694433 0.185539 0.566827 -7.97665 0.171901 -2.37621 0.0752102 -1.05157 -10.6803 0.0133912 -4.05204 -0.739326 -2.18007 66.5916 2.35714 26.2813 -0.550459 18.1262 -242.085 -0.173313 -76.2594 -1.94579 -44.8236 25.1123 0.970689 8.60972 0.292178 1.57551 0.336536 3.02709 -255.709 3.68181 -79.1957 1.21289 1.50999 1.3298 -22.3227 346.331 -0.0243002 126.248 -0.100826 16.4135 -0.582146 49.4053 1812.06 47.2077 680.128 21.2246 -5.75352 17.8769 276.61 280.007 374.625 0.0969001 0.0589999 0.587862 1.14234 1.91399 -1.96568 1.6087 0.177404 0.490717 0.096706 0.271732 2.47171 0.233348 0.805578 0.161464 0.520721 -25.5798 0.585441 -9.18199 -0.205608 -5.64545 41.3838 -0.858541 13.3988 0.575913 8.17396 -131.75 -0.52394 -43.7135 -1.38765 -26.606 20.1089 1.48495 6.32611 0.496755 0.828317 0.492048 1.87437 78.9635 5.01569 25.9372 1.63053 3.50068 1.65614 8.3913 833.397 -12.0583 292.332 -3.84215 5.35762 -4.63742 107.017 1125.22 -12.7997 369.169 -5.20158 13.0644 -5.06333 120.752 223.655 910.201 0.09198 0.0515905 0.577491 1.10596 1.87046 -1.91464 1.54556 0.172502 0.470919 0.0939804 0.260457 2.27934 0.226897 0.741912 0.156856 0.481429 -25.0011 0.569 -8.97116 -0.200345 -5.51536 40.154 -0.835517 12.9995 0.55941 7.93028 -128.435 -0.509756 -42.6146 -1.34992 -25.9368 19.3976 1.44391 6.09933 0.483027 0.804984 0.478451 1.80519 74.1178 4.87702 24.3316 1.58545 3.40079 1.61035 7.86244 813.164 -11.7193 285.19 -3.73392 5.21871 -4.50741 104.374 1092.59 -12.4586 358.447 -5.06241 12.6929 -4.92766 117.238 216.179 876.439 0.184915 0.0225961 0.999208 0.478976 0.586889 -1.15238 3.08157 -0.0185461 1.00874 0.093437 0.592058 0.927912 0.0189228 0.0478255 0.292161 -0.0715768 -43.4133 0.19512 -14.0357 0.8783 -7.98249 17.3402 1.37706 4.41946 1.69315 2.56163 -40.4588 0.969702 -13.3024 0.495603 -8.54833 38.5692 -0.147862 12.7085 -0.045372 0.820248 -0.0577428 4.13568 29.4378 0.407674 4.1995 0.147455 6.28763 0.125764 -2.41009 1413.71 -3.13817 462.313 -1.04971 -17.5433 -0.957706 148.283 471.372 26.1296 132.984 7.24806 31.7998 8.0392 28.3405 429.248 1483.57 0.178287 0.0180398 0.975625 0.462446 0.576997 -1.12276 2.98382 -0.0180415 0.976662 0.0908203 0.573158 0.817836 0.0183902 0.0183133 0.283998 -0.0865606 -42.3023 0.189538 -13.6775 0.8538 -7.77976 16.8017 1.33863 4.2773 1.64603 2.47856 -39.5594 0.942778 -13.0081 0.481568 -8.35649 37.3989 -0.143842 12.3224 -0.0441396 0.797294 -0.0561687 4.00973 26.8112 0.396201 3.47808 0.143313 6.11195 0.122217 -2.54594 1376.59 -3.04727 450.189 -1.01922 -17.0534 -0.929855 144.404 457.28 25.4009 128.949 7.04525 30.9152 7.81479 27.4339 416.519 1436.76 0.293404 -0.00830558 1.78584 1.27962 -0.730803 -1.56407 4.87482 0.0352312 1.71567 0.0104626 1.03255 -0.522005 -0.000201641 0.0422654 -0.169822 -0.0278188 -77.6813 1.46896 -25.0904 1.84694 -14.3467 46.2896 -0.302247 14.1009 0.197006 8.1953 49.8203 -1.75885 14.9224 -0.371598 7.81007 60.9521 0.30521 21.0846 0.110038 0.150541 0.0893506 7.53818 -18.5935 -0.00526666 -1.55509 -0.0105219 -3.65707 -0.0182364 2.58636 2530.59 -29.9154 827.036 -10.78 -37.3637 -9.86133 264.767 1258 -2.38868 396.654 -3.75974 6.5001 -1.29572 117.346 678.011 2201.36 0.279416 -0.0232451 1.75192 1.23153 -0.686373 -1.52926 4.69115 0.0342327 1.65191 0.0100204 0.994153 -0.833436 -0.000237372 -0.0676312 -0.165546 -0.0924517 -75.8715 1.42768 -24.5096 1.79493 -14.0182 44.7808 -0.295626 13.6338 0.189948 7.92139 47.6118 -1.71103 14.231 -0.362765 7.42528 58.86 0.296568 20.3658 0.106931 0.145107 0.0868156 7.28441 -25.0796 -0.00600837 -3.84778 -0.0105223 -3.56497 -0.018037 1.73475 2468.01 -29.0736 806.641 -10.4768 -36.31 -9.58382 258.275 1219.1 -2.3539 384.297 -3.6673 6.29138 -1.27041 113.628 655.88 2117.93 -0.174745 -0.0206449 -0.944744 -0.446254 -0.629482 1.13551 -2.91207 0.013634 -0.982438 -0.0125149 -0.66769 -0.846318 0.0938388 -0.365938 0.144055 -0.514049 41.0471 -0.611257 13.1706 -1.03074 7.36901 -16.1551 0.159064 -4.96757 -0.362619 -3.18283 43.3814 -0.632144 14.3749 -0.485163 8.61784 -36.4476 0.107231 -12.2531 0.0284808 -0.142354 0.0484601 -4.15913 -26.8328 2.0146 -10.7482 0.665587 3.08354 0.677499 -4.84503 -1336.66 12.2289 -434.942 4.48588 20.9343 3.99624 -137.866 -439.152 1.80441 -139.31 1.23575 -7.598 0.628939 -41.8509 -405.635 -1399.82 -0.168477 -0.0163472 -0.922456 -0.4308 -0.618088 1.10624 -2.81966 0.0132645 -0.951304 -0.012132 -0.646838 -0.742892 0.091261 -0.329121 0.140183 -0.483797 39.9968 -0.594209 12.8347 -1.00205 7.18229 -15.6525 0.155099 -4.81135 -0.35222 -3.08328 42.3901 -0.614539 14.0472 -0.471435 8.4218 -35.3414 0.104329 -11.8814 0.0277132 -0.138113 0.047141 -4.03315 -24.3725 1.95925 -9.87775 0.647302 3.00065 0.658889 -4.51962 -1301.57 11.8875 -423.54 4.36071 20.3512 3.88466 -134.263 -426.006 1.76229 -135.12 1.20443 -7.38122 0.614156 -40.5782 -393.605 -1355.63 -0.00410868 -0.00726889 -0.0074134 0.0697376 0.0080418 -0.0702869 -0.0701492 0.023865 -0.0297479 0.0187176 -0.024264 -0.322436 -0.0297067 -0.141625 -0.051578 -0.101748 0.311401 -0.705924 0.143139 -1.07375 0.137069 2.52189 -0.994495 0.241039 -0.977631 -0.0131846 -0.578898 0.194701 0.159117 -1.05112 0.0934197 -0.885016 0.199107 -0.348293 0.0679018 0.155356 0.0627658 -0.152068 -10.4982 -0.638563 -4.2342 -0.228465 -1.11238 -0.259812 -1.90919 -10.0245 15.3124 -4.19887 5.36382 23.292 5.08129 -1.9789 68.5292 -17.865 12.0479 -6.54525 -17.5681 -5.8394 -3.08631 -9.88872 -55.556 -0.00435799 -0.00800126 -0.00626648 0.0670268 0.00931287 -0.0688607 -0.0712423 0.0232051 -0.0299382 0.0181919 -0.0242048 -0.333581 -0.0288899 -0.144406 -0.0501806 -0.102964 0.28236 -0.686503 0.132351 -1.0442 0.129157 2.43806 -0.967173 0.229583 -0.950769 -0.0157662 -0.61425 0.189289 0.137522 -1.02222 0.0804257 -0.88589 0.193602 -0.347127 0.0660247 0.150992 0.0610305 -0.150695 -10.6391 -0.621006 -4.26105 -0.222182 -1.08224 -0.252665 -1.90453 -9.30418 14.8911 -3.93462 5.21626 22.6511 4.9415 -1.87451 66.3803 -17.3742 11.6285 -6.36543 -17.0854 -5.679 -3.03084 -9.8271 -55.4209 -0.0277859 -0.049773 -0.0358528 0.447616 -0.0317547 -0.451544 -0.475027 -0.016177 -0.169008 -0.056344 -0.099523 -2.21114 -0.0457605 -0.803267 -0.291788 -0.479106 1.48178 0.179701 0.495343 0.206612 0.224944 16.1815 0.319733 5.27149 0.304131 3.35069 1.99657 -3.33647 1.25404 -2.63005 0.86361 -5.9956 -0.136182 -2.08856 -0.041263 -0.476798 -0.0443433 -0.755892 -72.0268 -0.986061 -25.4405 -0.317637 -6.29841 -0.355232 -9.4419 -47.4295 -3.93538 -15.8576 -1.37102 -4.53304 -1.53849 -5.27719 439.663 6.87794 144.832 2.97907 6.53764 2.4012 47.3927 -67.006 -378.423 -0.0296202 -0.0550905 -0.0281048 0.429624 -0.0201726 -0.442764 -0.483641 -0.0157426 -0.171596 -0.0548579 -0.101153 -2.29387 -0.0445167 -0.82907 -0.283921 -0.494737 1.29423 0.174404 0.432622 0.200442 0.189109 15.6328 0.310159 5.09162 0.295027 3.23716 1.57348 -3.24476 1.09605 -2.55814 0.765081 -6.01156 -0.132525 -2.09148 -0.0401571 -0.464214 -0.0431516 -0.755278 -73.1272 -0.959258 -25.769 -0.309005 -6.12857 -0.345569 -9.52565 -42.9381 -3.81944 -14.3556 -1.3306 -4.39778 -1.49361 -4.77442 425.68 6.67454 140.212 2.89195 6.34435 2.33037 45.873 -66.672 -378.005 0.0068127 0.0174532 -0.0231603 -0.107589 0.561186 -0.252673 0.117993 0.0124955 0.0385393 0.0278662 0.023689 0.777742 0.0778351 0.276503 0.1589 0.183118 1.03377 -0.0808209 0.49578 -0.0832704 0.395478 -3.88195 -0.0568093 -1.30643 0.249175 -0.910395 -38.5104 0.305908 -12.4364 0.244471 -7.54257 1.49546 0.104614 0.492122 0.0341308 0.234272 0.0332966 0.160502 25.3594 1.67302 8.82702 0.544026 3.42405 0.558316 3.20359 -33.9617 1.72718 -14.6146 0.53955 1.77004 0.685078 -7.0176 -105.408 -1.28876 -35.4803 -0.286563 4.27344 -0.441156 -11.9232 16.7474 110.615 0.00762212 0.0195374 -0.0251136 -0.102456 0.541603 -0.244296 0.123066 0.0121554 0.0402562 0.0271236 0.0247132 0.811403 0.0756954 0.287268 0.154586 0.18913 1.06151 -0.0784612 0.500921 -0.0807928 0.395935 -3.73561 -0.0549525 -1.25718 0.242577 -0.877187 -37.3072 0.297589 -12.0461 0.237968 -7.3059 1.52375 0.101766 0.50176 0.0332018 0.228028 0.0323903 0.163835 25.8438 1.62703 8.97861 0.529071 3.3311 0.542969 3.24722 -34.2459 1.6767 -14.6198 0.523668 1.71729 0.665245 -6.96106 -101.788 -1.24796 -34.262 -0.276758 4.16056 -0.427226 -11.5128 16.8661 111.407 -0.133608 -0.149122 -0.875178 0.730678 1.08958 -0.0854616 -2.24056 0.0297591 -0.722106 0.0236456 -0.433549 -6.46818 -0.0370776 -1.93849 -0.08631 -1.12925 37.9231 0.750006 12.9005 0.575046 7.68061 26.455 -0.707364 9.10318 -0.560273 6.09194 -75.068 -1.60022 -25.3149 -0.274263 -14.9402 -28.1016 0.243366 -9.16504 0.079461 0.168129 0.082393 -2.91628 -209.072 -0.805327 -65.0434 -0.277485 -1.94172 -0.246566 -18.5136 -1233.83 -17.2318 -417.365 -6.53573 -13.8018 -5.736 -143.324 719.171 -11.0581 245.701 -4.23539 -8.48482 -3.80924 85.8729 -313.078 -1489.08 -0.132129 -0.150683 -0.845309 0.705737 1.06861 -0.0862206 -2.19718 0.0289283 -0.708339 0.022936 -0.425303 -6.41168 -0.0360704 -1.9257 -0.0840821 -1.12257 36.7528 0.729033 12.5031 0.558787 7.44366 25.6386 -0.688497 8.82287 -0.545429 5.90602 -73.3099 -1.55635 -24.7214 -0.267229 -14.5915 -27.4804 0.236571 -8.96362 0.0772423 0.163012 0.0800942 -2.85301 -205.924 -0.783449 -64.1232 -0.269941 -1.89144 -0.23988 -18.2949 -1197.1 -16.7502 -404.952 -6.35327 -13.4124 -5.57573 -139.069 697.762 -10.7647 238.394 -4.12279 -8.26183 -3.70809 83.3242 -305.727 -1456.51 0.12972 0.146642 0.82902 -0.740619 -0.873167 0.0459669 2.17655 -0.0284515 0.747296 -0.0651474 0.478004 6.36774 0.0436055 2.23169 -0.171586 1.44426 -35.9135 -1.15038 -12.0245 -0.950568 -7.09817 -26.8112 1.49248 -9.06957 0.971137 -5.8571 60.2048 0.163318 19.875 -0.528968 12.1939 27.3038 -0.232592 9.28745 -0.0768226 -0.515486 -0.0778304 3.21469 205.901 0.945423 71.0032 0.32381 -3.59925 0.322018 25.2328 1168.34 25.8698 391.039 9.12828 21.8809 8.65998 131.442 -728.82 25.2712 -246.166 8.20814 15.9128 8.42921 -84.2884 304.216 1452.97 0.128565 0.14883 0.79986 -0.714933 -0.859059 0.0481214 2.13675 -0.0276558 0.733438 -0.0632876 0.468896 6.32599 0.0424199 2.21482 -0.166686 1.4313 -34.7864 -1.11833 -11.6472 -0.923912 -6.87481 -25.9764 1.45202 -8.78732 0.945021 -5.67589 58.8872 0.1591 19.4418 -0.513798 11.9272 26.7196 -0.226085 9.08769 -0.0746739 -0.500743 -0.0756548 3.14488 203.098 0.919713 70.0046 0.314999 -3.49638 0.313262 24.8575 1133.15 25.1494 379.262 8.8741 21.2679 8.41887 127.484 -706.99 24.587 -238.794 7.98639 15.486 8.20102 -81.7658 297.236 1422.23 -0.0943806 -0.107643 -0.571112 0.631941 -0.132579 0.339006 -1.58561 0.03866 -0.515606 -0.00600531 -0.271057 -4.68712 0.0259555 -1.58092 -0.0909279 -0.862499 24.7245 0.888313 8.0162 0.751726 4.52354 22.8735 -1.82273 8.53859 -0.942103 5.55522 8.95433 -0.326072 4.02152 -0.249303 2.60076 -19.8991 0.319178 -6.52823 0.101559 -0.070923 0.102988 -2.10825 -151.695 0.551069 -50.9825 0.179736 -2.01699 0.161485 -17.3061 -804.163 -19.9003 -263.463 -7.05282 -17.1751 -6.69292 -84.9446 621.75 -31.5231 224.527 -11.3361 -15.6357 -11.0606 86.3093 -221.76 -1062.77 -0.0940158 -0.110432 -0.549544 0.609652 -0.119708 0.326494 -1.56057 0.0375836 -0.507625 -0.005898 -0.267346 -4.68153 0.025224 -1.57859 -0.088575 -0.863537 23.9164 0.86352 7.7529 0.730588 4.37328 22.1546 -1.77311 8.27342 -0.916737 5.38383 8.39064 -0.317344 3.80441 -0.242965 2.46474 -19.5063 0.31029 -6.40027 0.09873 -0.0694539 0.10012 -2.06752 -150.168 0.535535 -50.463 0.174669 -1.96469 0.156916 -17.125 -779.245 -19.3451 -255.281 -6.85606 -16.6926 -6.50623 -82.2944 603.004 -30.6655 217.797 -11.0278 -15.2157 -10.7595 83.746 -216.947 -1042.08 -0.0387058 -0.0328987 -0.296038 0.536455 -0.187422 0.110076 -0.649395 -0.0314221 -0.18537 -0.0137148 -0.0831357 -1.43332 0.0268117 -0.309918 0.102461 -0.114519 12.8289 0.26238 4.43434 0.756638 2.65912 19.4411 1.43388 6.97385 0.928397 3.90493 12.8343 0.249945 4.74908 0.38649 3.34284 -8.14617 -0.263856 -2.45705 -0.0880152 -0.123016 -0.0820264 -0.647512 -46.3968 0.573947 -11.8658 0.208136 2.18138 0.247856 -1.52872 -417.397 -6.0173 -142.717 -2.18158 -16.8678 -1.95746 -49.9519 528.663 27.3017 185.767 9.72901 18.0667 9.2844 68.5438 -90.7629 -400.959 -0.0383511 -0.033825 -0.286021 0.520112 -0.179319 0.106033 -0.637437 -0.0305588 -0.182245 -0.0133551 -0.0820419 -1.43318 0.0260673 -0.314514 0.0995861 -0.119266 12.4348 0.25505 4.2986 0.735641 2.57767 18.8768 1.39412 6.77207 0.902597 3.79145 12.3794 0.242967 4.58428 0.37566 3.23017 -7.9712 -0.256606 -2.40587 -0.0855966 -0.119778 -0.0797728 -0.635199 -45.9633 0.558011 -11.8209 0.202361 2.12016 0.240984 -1.58088 -405.013 -5.84932 -138.49 -2.1207 -16.3998 -1.9028 -48.4763 513.574 26.545 180.473 9.45933 17.5648 9.02708 66.5952 -88.6747 -392.647 -0.0878689 -0.0610052 -0.747766 -0.564574 0.823032 0.767288 -1.45594 -0.0756014 -0.502171 0.0839714 -0.344583 -2.54505 -0.145669 -0.949155 0.241748 -0.713492 32.5334 -0.364853 10.7143 0.615076 6.48778 -20.421 2.83405 -7.98258 2.21127 -4.86637 -56.39 5.05165 -19.3803 4.4695 -11.7136 -18.1876 -0.63455 -6.20616 -0.188484 0.682335 -0.205282 -2.16505 -81.1889 -3.13239 -29.2382 -1.01363 5.15965 -1.08932 -11.2062 -1059.9 7.09533 -350.869 3.06571 -14.4872 2.515 -115.183 -554.958 50.0264 -206.929 20.5849 38.8059 17.2893 -83.8425 -202.22 -843.938 -0.0827405 -0.0523641 -0.734174 -0.543129 0.789197 0.749949 -1.3932 -0.0735041 -0.480782 0.081726 -0.33053 -2.32538 -0.141633 -0.873097 0.235267 -0.663812 31.7887 -0.354436 10.4698 0.598603 6.33967 -19.7513 2.75667 -7.72656 2.15103 -4.71019 -54.4521 4.91265 -18.7174 4.34688 -11.3128 -17.4974 -0.616947 -5.97205 -0.183252 0.664105 -0.199588 -2.0843 -75.739 -3.0456 -27.3604 -0.985542 5.02136 -1.05914 -10.5392 -1033.98 6.89195 -342.3 2.97844 -14.0983 2.44309 -112.378 -537.721 48.6609 -200.572 20.0224 37.7492 16.8172 -81.3091 -195.068 -810.242 0.0142454 0.0113013 0.109219 -0.197694 0.0828583 -0.0557506 0.238934 0.0245474 0.0665678 0.0670962 0.0438166 0.492385 0.113389 0.14345 0.307608 0.15336 -4.73354 -0.038891 -1.60318 -0.164865 -0.892449 -7.16475 0.106903 -2.39018 -0.0705903 -1.09338 -5.67898 0.720634 -2.37761 0.242232 -1.55686 2.99695 0.205514 0.890269 0.0665058 0.563372 0.0638112 0.225723 15.9387 2.43632 4.87074 0.796026 6.61424 0.796781 1.34002 154.015 0.963252 51.9453 0.290762 3.74296 0.396819 17.6846 -194.835 1.45901 -65.2003 0.415736 -1.73403 0.89172 -22.023 33.3897 145.054 0.0140978 0.0116206 0.10557 -0.191709 0.0795634 -0.0538666 0.234393 0.0238716 0.0654156 0.0652522 0.0430208 0.492359 0.110264 0.144017 0.299141 0.151851 -4.58915 -0.0377863 -1.55434 -0.160274 -0.865041 -6.95749 0.104026 -2.32101 -0.0685759 -1.06123 -5.48765 0.700788 -2.3004 0.23561 -1.50688 2.93139 0.199856 0.871424 0.0646747 0.547888 0.0620543 0.221406 15.7903 2.36916 4.83357 0.774084 6.43219 0.774819 1.33552 149.467 0.935989 50.4123 0.282496 3.63876 0.385645 17.1632 -189.287 1.42007 -63.3431 0.404738 -1.68498 0.867561 -21.3955 32.6116 141.999 0.240284 -0.0729146 1.09807 0.912242 0.876571 -1.29547 4.00066 -0.0252273 1.32849 0.09434 0.824911 -3.21206 0.00746576 -1.26357 0.0066965 -0.871214 -47.7417 0.487696 -15.211 1.24006 -8.48781 33.027 2.85071 11.671 1.88004 7.30918 -60.4689 0.807173 -20.7845 0.163528 -13.2595 50.0574 -0.201571 16.6514 -0.0734649 0.839689 -0.0657326 5.51783 -104.349 0.155887 -38.9395 0.0712112 0.0996107 0.0733669 -15.8086 1555.01 -9.37751 503.663 -3.55025 -25.2418 -2.82698 158.449 897.813 53.9004 312.289 19.0725 36.1818 18.2571 111.898 557.019 1616.43 0.230816 -0.0782128 1.07517 0.880913 0.864093 -1.26376 3.8666 -0.0245445 1.28393 0.0916642 0.797382 -3.28048 0.00723997 -1.28111 0.00631538 -0.878701 -46.5852 0.473874 -14.8451 1.20535 -8.28609 32.0043 2.77126 11.3114 1.82741 7.08452 -59.2033 0.784576 -20.3461 0.158336 -12.9755 48.4788 -0.19612 16.1261 -0.071474 0.815913 -0.0639539 5.34355 -104.844 0.151161 -38.991 0.0691072 0.092644 0.0711972 -15.7486 1515.61 -9.11081 490.936 -3.44948 -24.5344 -2.74634 154.47 871.023 52.3989 302.993 18.5411 35.1698 17.7485 108.579 540.003 1560.91 -0.19016 0.0606 -0.86936 -0.700819 -0.949742 1.17965 -3.16599 0.0209641 -1.08026 -0.119407 -0.716058 2.66721 0.0614183 0.788701 -0.162851 0.363816 37.7988 -0.832543 12.2667 -1.12815 6.84904 -25.3707 -1.62929 -9.19953 -1.30459 -5.69306 65.4589 -0.122547 22.1529 0.262802 13.566 -39.6133 0.167867 -13.4188 0.0518886 -1.03816 0.0587067 -4.60767 86.6239 1.323 26.7297 0.415916 -3.46139 0.456115 7.46797 -1231.17 17.1126 -403.624 6.28471 23.1608 5.49246 -130.057 -689.665 -31.2402 -244.134 -12.2001 -25.2622 -11.1837 -90.0519 -440.798 -1270.4 -0.182639 0.0647858 -0.851302 -0.676547 -0.932922 1.15034 -3.05967 0.0203963 -1.04412 -0.116055 -0.69248 2.71946 0.0597404 0.808934 -0.158202 0.379035 36.8848 -0.809283 11.9714 -1.09662 6.68609 -24.5813 -1.58369 -8.91563 -1.26798 -5.51756 63.9758 -0.118898 21.65 0.256101 13.2573 -38.3621 0.163324 -12.9958 0.0504857 -1.00903 0.0571149 -4.46289 86.9374 1.28686 26.8943 0.404558 -3.36255 0.443653 7.5633 -1200 16.6342 -393.425 6.1091 22.513 5.33884 -126.783 -669.019 -30.3666 -236.853 -11.8593 -24.5541 -10.8712 -87.3822 -427.316 -1226.59 0.364473 -0.158896 1.82924 1.87307 -0.112849 -1.74874 6.05487 0.0386395 2.03488 0.102201 1.30206 -7.0364 -0.00367761 -2.25653 -0.214071 -1.35291 -79.6108 2.08701 -25.6562 2.45755 -14.4794 67.7798 3.04032 23.0192 1.7341 13.8647 7.22037 -1.26767 1.18161 -0.683366 -0.383481 75.7036 0.336338 25.385 0.104904 0.931827 0.0996055 8.55057 -228.973 -0.0888596 -74.4432 -0.0454315 -4.69571 -0.0281655 -23.5266 2593.9 -43.2784 846.484 -15.6267 -50.5461 -13.9436 270.532 1842.24 59.6596 623.883 21.1157 35.7332 20.8276 213.132 842.085 2288.52 0.346921 -0.173807 1.79828 1.80513 -0.0788622 -1.7111 5.82526 0.0375397 1.95785 0.0991865 1.25353 -7.25676 -0.00362871 -2.33259 -0.208686 -1.39878 -77.8382 2.02846 -25.0901 2.38841 -14.1656 65.6152 2.95429 22.2849 1.68421 13.4214 5.95992 -1.2336 0.793161 -0.666319 -0.588354 73.0929 0.326777 24.5104 0.101918 0.904496 0.0967683 8.25641 -231.56 -0.087537 -75.3607 -0.0445482 -4.57734 -0.0277748 -23.8701 2531.54 -42.0634 826.209 -15.1882 -49.1225 -13.552 264.101 1786.08 57.9747 604.874 20.5191 34.7102 20.24 206.641 814.495 2196.51 0.00515404 0.00882896 0.0114338 -0.0930275 -0.0126122 0.0901477 0.0879931 0.0249868 0.0305919 0.0773216 0.0140892 0.392017 -0.0270881 0.130818 0.275722 0.0630766 -0.48329 -0.68629 -0.198161 -0.938551 -0.0783385 -3.36471 -1.13227 -1.18412 -1.06053 -0.652881 0.899671 0.0453767 0.127162 0.330431 -0.0685536 1.11012 0.208842 0.380747 0.0712261 0.646798 0.0683812 0.134869 12.7676 -0.581311 4.26063 -0.210812 5.92805 -0.226663 1.42766 15.5917 14.9057 6.00729 5.26891 20.3848 4.77256 2.53405 -91.4371 -20.7563 -31.7166 -7.24518 -19.4436 -6.86992 -11.4438 12.4039 68.8189 0.00546586 0.0097533 0.00993857 -0.089476 -0.0141333 0.0883029 0.0893569 0.0242997 0.0310135 0.075201 0.0144642 0.406291 -0.0263378 0.135582 0.268149 0.0663722 -0.444355 -0.667303 -0.184132 -0.912584 -0.0710055 -3.25403 -1.10091 -1.14545 -1.03116 -0.631189 0.939104 0.0441789 0.145197 0.321427 -0.0536212 1.11116 0.203099 0.380812 0.0692673 0.629059 0.0665008 0.134681 12.9543 -0.565211 4.32294 -0.204975 5.76524 -0.220389 1.44837 14.606 14.4933 5.65576 5.12314 19.8209 4.64051 2.40181 -88.5911 -20.1815 -30.7327 -7.04449 -18.9051 -6.67966 -11.091 12.3261 68.67 0.00397652 0.0106926 -0.0139015 -0.0548011 0.280853 -0.122294 0.0688524 0.0131117 0.0231438 0.0466487 0.0185163 0.475547 0.0404683 0.163914 0.224786 0.123361 0.619901 -0.176659 0.246037 -0.359103 0.148308 -1.9759 0.531682 -0.675914 0.133158 -0.472381 -19.2675 0.146072 -5.91814 0.124851 -3.44125 0.872575 0.109643 0.292611 0.0335718 0.39044 0.0364944 0.0987246 15.4962 0.869943 5.28333 0.282397 4.83509 0.307174 1.84221 -20.3589 3.8178 -7.64913 1.38783 7.77103 1.4004 -3.11927 -53.6396 9.50954 -18.2536 4.04766 2.29002 3.77356 -6.3827 9.77137 66.0527 0.00444451 0.0118838 -0.0150195 -0.0520353 0.27073 -0.118105 0.0717769 0.0127527 0.0241156 0.0453772 0.0189773 0.494353 0.0393563 0.170046 0.218626 0.126366 0.635387 -0.171711 0.250149 -0.349095 0.1508 -1.89866 0.517187 -0.649613 0.129645 -0.454661 -18.6543 0.142111 -5.72752 0.121546 -3.32975 0.888785 0.106642 0.297985 0.0326531 0.379798 0.0354949 0.100496 15.7545 0.846038 5.36644 0.274638 4.7026 0.298732 1.86785 -20.5045 3.71087 -7.67466 1.34897 7.55444 1.36124 -3.11259 -51.7478 9.25032 -17.6113 3.93713 2.22975 3.67051 -6.15944 9.83817 66.4566 -0.0286939 -0.0487049 -0.0527083 0.512966 -0.059398 -0.475627 -0.490239 -0.0182904 -0.171235 -0.0249116 -0.100754 -2.16558 -0.0919923 -0.782509 -0.131858 -0.465021 2.21306 0.0768141 0.583481 0.0255648 0.227394 18.5513 0.042117 6.20413 -0.155574 3.89938 3.89625 -1.73239 1.32142 -1.47581 0.696916 -6.18633 -0.153863 -2.12842 -0.0503021 -0.214539 -0.0504109 -0.754038 -70.562 -1.97908 -24.8324 -0.641678 -2.86245 -0.669666 -9.16734 -71.231 -1.72096 -20.423 -0.494503 -0.629481 -0.686679 -4.61709 504.118 2.00255 168.978 0.810398 -1.64803 0.530523 56.7873 -69.1305 -382.287 -0.0305145 -0.0540812 -0.0444658 0.493147 -0.0470065 -0.4662 -0.498529 -0.0177978 -0.173793 -0.0242926 -0.102369 -2.25019 -0.0894736 -0.809095 -0.128402 -0.481167 2.00469 0.0743531 0.518114 0.0243856 0.191361 17.9368 0.0401957 5.99839 -0.152003 3.77063 3.41915 -1.68492 1.16103 -1.43574 0.602655 -6.19782 -0.149719 -2.13051 -0.0489471 -0.209191 -0.049052 -0.753563 -71.7164 -1.92489 -25.1822 -0.62411 -2.78738 -0.651332 -9.26017 -66.0692 -1.66607 -18.7904 -0.47824 -0.601831 -0.665283 -4.13095 488.349 1.93355 163.689 0.783068 -1.61562 0.511273 55.0077 -68.7446 -381.807 -0.170049 -0.145445 -1.19564 0.311545 1.42606 0.264519 -2.84025 0.0527943 -0.973725 0.0634064 -0.55649 -6.25148 0.0295326 -2.02006 0.129492 -1.07101 51.8922 0.954441 17.2369 0.470073 10.2213 11.2964 0.699958 3.65986 0.448459 2.62984 -98.051 -0.493672 -33.4497 0.362834 -20.0123 -35.5756 0.434364 -12.0894 0.148716 0.49243 0.13794 -4.18324 -201.459 0.625858 -65.8085 0.187237 2.69749 0.171968 -21.0059 -1689.21 -22.0223 -562.386 -7.97622 -12.0135 -7.03084 -187.203 307.24 13.4488 100.846 4.80615 8.84816 4.75558 32.3572 -396.08 -1746.58 -0.165469 -0.141715 -1.16238 0.302716 1.38718 0.257069 -2.76283 0.0513377 -0.947175 0.0616548 -0.541326 -6.08511 0.0287174 -1.96637 0.125913 -1.04268 50.4549 0.928104 16.7594 0.457089 9.93817 10.9806 0.680622 3.55747 0.436061 2.55642 -95.3623 -0.48007 -32.5324 0.352801 -19.4635 -34.6021 0.42238 -11.7585 0.144614 0.478826 0.134135 -4.06872 -196.033 0.608581 -64.0368 0.182068 2.62294 0.16722 -20.441 -1642.49 -21.4147 -546.831 -7.75613 -11.6818 -6.83684 -182.025 298.689 13.0773 98.0382 4.6734 8.60359 4.62424 31.4559 -385.22 -1698.83 -0.0873348 -0.079901 -0.549867 0.337823 -0.373142 0.58457 -1.46285 0.0467472 -0.508028 0.0624561 -0.323837 -3.46155 0.0525566 -1.22732 0.229299 -0.867778 23.8368 0.818696 7.85078 0.388734 4.60163 12.231 -1.02852 4.89716 -0.347814 2.91752 25.5797 0.482318 7.28769 -0.0540611 4.11313 -18.3402 0.386996 -6.28675 0.123185 0.502388 0.12077 -2.21163 -111.844 1.12418 -38.8735 0.354504 4.87852 0.356669 -14.0343 -775.64 -18.3679 -256.777 -6.40886 -9.26769 -6.06519 -84.4692 332.493 -17.8327 126.079 -6.3413 -5.53272 -5.98308 52.3773 -204.286 -918.327 -0.0859596 -0.0803557 -0.532016 0.326262 -0.358597 0.566988 -1.43113 0.0454533 -0.496897 0.0607067 -0.316644 -3.42319 0.0510999 -1.21253 0.222904 -0.855307 23.1212 0.795982 7.61477 0.377826 4.46295 11.853 -1.00046 4.74839 -0.338507 2.82866 24.728 0.468894 7.03767 -0.0528182 3.97001 -17.9064 0.376284 -6.13742 0.119775 0.488307 0.117427 -2.15867 -109.986 1.09302 -38.2107 0.344676 4.74244 0.34678 -13.7839 -752.984 -17.8584 -249.272 -6.23107 -9.00802 -5.89695 -81.9977 322.586 -17.3463 122.353 -6.16838 -5.3853 -5.8199 50.8483 -199.254 -896.982 0.154362 0.144219 0.988248 -0.437318 -0.691461 -0.265992 2.58396 -0.0396841 0.913842 0.025867 0.552263 6.23645 0.00313786 2.33982 0.207937 1.43392 -42.8524 -1.40527 -13.7693 -0.774744 -7.9772 -15.831 0.58269 -4.75197 0.847021 -3.12161 47.6427 0.000613409 17.156 0.34411 10.7863 32.3894 -0.325465 11.2402 -0.112304 0.249728 -0.108069 4.04586 201.379 0.075946 72.7579 0.0251552 4.55091 0.0882531 28.0778 1394.52 31.5771 454.186 10.9675 18.3085 10.3227 144.483 -430.336 9.50781 -134.411 2.89079 14.3572 2.86451 -38.8097 360.74 1629.9 0.151557 0.143977 0.957219 -0.422104 -0.678369 -0.256605 2.52482 -0.038583 0.892686 0.0251914 0.539474 6.14468 0.00306149 2.30207 0.202303 1.41047 -41.5886 -1.36632 -13.3622 -0.753113 -7.74065 -15.3372 0.567042 -4.60166 0.824061 -3.02373 46.5342 0.000768019 16.7517 0.334968 10.5305 31.5973 -0.316434 10.964 -0.109189 0.243156 -0.105071 3.94557 197.548 0.0740699 71.3264 0.024533 4.42756 0.0858939 27.4956 1354.29 30.7021 441.066 10.6636 17.7978 10.0367 140.299 -417.431 9.25325 -130.355 2.81384 13.9685 2.78808 -37.6206 351.636 1590.54 0.00392886 0.00304025 0.0291037 -0.0452077 0.0197772 -0.0169918 0.06585 -0.030806 0.019141 -0.150913 0.0232787 0.132192 0.0340035 0.0265415 -0.492122 0.0477745 -1.2616 0.168236 -0.412496 0.566473 -0.197097 -1.63839 1.75522 -0.513643 0.722899 -0.336831 -1.35565 -0.0669984 -0.192445 -0.681434 0.0568816 0.825757 -0.257076 0.251929 -0.0879442 -1.25924 -0.0834917 0.067059 4.27627 0.730589 1.04957 0.263289 -10.5692 0.276462 0.0889516 41.0514 -3.61927 13.5246 -1.29394 -12.2496 -1.0728 4.38033 -44.5537 31.7182 -14.3125 11.0676 13.0046 10.5724 -4.31404 9.19886 39.7103 0.00387693 0.00310153 0.0281544 -0.0438384 0.0189995 -0.0164435 0.064505 -0.0299561 0.0187704 -0.146749 0.0227316 0.131664 0.0330661 0.0268499 -0.478546 0.0470827 -1.22362 0.163603 -0.400056 0.550861 -0.191018 -1.59099 1.70683 -0.498729 0.702977 -0.327084 -1.31028 -0.0651439 -0.18446 -0.662627 0.0569337 0.806917 -0.249984 0.246294 -0.0855181 -1.2245 -0.0811884 0.0656485 4.2253 0.710449 1.04297 0.25603 -10.2776 0.26884 0.0939642 39.8501 -3.51961 13.1285 -1.25831 -11.912 -1.04326 4.25178 -43.2847 30.8437 -13.9042 10.7625 12.6463 10.2809 -4.19045 8.97801 38.8325 0.00952987 0.00737959 0.0706988 -0.10981 0.0478114 -0.0409412 0.159719 0.0247897 0.0439508 0.0897481 0.0226325 0.32082 0.0570289 0.0837583 0.294954 0.0608764 -3.06474 -0.0323998 -1.09291 -0.348645 -0.682285 -3.97971 -0.796731 -1.40924 -0.517741 -0.776161 -3.27737 1.53586 -1.23544 0.794415 -0.825296 2.00284 0.207356 0.590372 0.0641136 0.751475 0.0693461 0.146036 10.3777 1.22544 2.96257 0.400411 6.34009 0.416203 0.660526 99.7246 0.780359 34.8266 0.270317 7.67319 0.281256 12.6119 -108.223 -14.7136 -37.6957 -6.09251 -9.64048 -4.84595 -13.6565 22.3113 96.3271 0.00940221 0.00752381 0.0683977 -0.106488 0.0459363 -0.0396211 0.156443 0.0241067 0.0431154 0.0872765 0.0222357 0.319441 0.055457 0.083941 0.286829 0.0606968 -2.9726 -0.0314885 -1.06022 -0.339005 -0.661928 -3.86463 -0.774719 -1.36858 -0.503425 -0.753658 -3.16786 1.49352 -1.19496 0.772538 -0.798652 1.95703 0.201643 0.577236 0.0623471 0.730779 0.0674353 0.14306 10.2519 1.19167 2.93441 0.389375 6.16543 0.404732 0.660197 96.8088 0.758452 33.8108 0.262726 7.46103 0.273372 12.2455 -105.142 -14.3071 -36.6236 -5.92423 -9.37392 -4.71207 -13.2688 21.7747 94.1913 -0.10789 -0.0605272 -0.905644 -0.845301 0.774205 1.07393 -1.78591 -0.0952212 -0.598812 0.027171 -0.355617 -2.49549 -0.318703 -0.834524 0.0374019 -0.50356 39.4155 -0.37208 12.3427 -0.047255 7.59682 -30.5813 -0.0014262 -10.2926 -0.895663 -5.67323 -52.9588 2.73184 -18.1162 2.4425 -10.5118 -22.3021 -0.799114 -7.46685 -0.259647 0.203816 -0.259615 -2.50867 -79.2804 -6.84912 -26.4943 -2.23293 0.771281 -2.24224 -8.86976 -1284.25 7.07781 -411.293 2.78822 -0.354641 2.34778 -126.143 -831.128 -2.06881 -279.774 0.721286 -18.1756 -0.869391 -94.2984 -247.926 -990.711 -0.101174 -0.0492344 -0.89039 -0.813865 0.737453 1.04959 -1.70542 -0.0925781 -0.57187 0.0265191 -0.339517 -2.21995 -0.309887 -0.742526 0.036629 -0.44818 38.5395 -0.361328 12.0729 -0.0452727 7.42993 -29.5906 -0.000298789 -9.95917 -0.869931 -5.48638 -50.9689 2.65694 -17.439 2.37604 -10.1144 -21.4262 -0.776933 -7.17386 -0.25244 0.199009 -0.25241 -2.41038 -72.6536 -6.65966 -24.2818 -2.17117 0.755565 -2.18021 -8.1301 -1253.41 6.87196 -401.481 2.70757 -0.359598 2.27951 -123.178 -805.535 -1.99203 -271.158 0.708527 -17.6557 -0.8388 -91.3919 -238.91 -948.975 0.100349 0.100549 0.620767 -0.459034 0.211973 -0.490206 1.68236 -0.0402405 0.506382 -0.012106 0.270199 4.36298 -0.0572064 1.18158 0.0308487 0.568979 -26.8995 0.102692 -9.35346 0.363945 -5.55577 -16.6166 1.18143 -6.17329 0.751423 -3.8409 -14.4623 1.26751 -4.51335 0.92366 -2.78589 21.0986 -0.332162 6.58195 -0.104463 -0.0790822 -0.103152 1.89606 141.043 -1.22282 41.1733 -0.381189 0.721853 -0.382828 9.7998 875.181 -1.55113 300.449 -0.427618 -6.96051 -0.447507 105.698 -451.688 20.3123 -162.577 7.35279 12.574 6.57556 -62.4341 235.046 1083.46 0.0991281 0.101754 0.599628 -0.443015 0.19976 -0.474502 1.64887 -0.0391237 0.496727 -0.0117318 0.265348 4.32811 -0.0556179 1.17751 0.0301049 0.570441 -26.0705 0.100063 -9.06632 0.354188 -5.38493 -16.0974 1.14929 -5.98253 0.731126 -3.72241 -13.8446 1.23274 -4.31549 0.898558 -2.66463 20.6245 -0.322942 6.43642 -0.101563 -0.0765647 -0.100289 1.8558 138.989 -1.18886 40.6504 -0.3706 0.704242 -0.372191 9.73419 849.151 -1.51275 291.53 -0.417379 -6.77464 -0.43662 102.571 -438.127 19.7603 -157.721 7.15296 12.2349 6.39695 -60.5858 229.464 1059.54 0.160363 0.147658 1.1354 -0.422813 -1.51114 -0.151703 2.68005 -0.0306089 0.894365 -0.0278352 0.515522 6.35691 -0.130809 2.20247 -0.08668 1.263 -49.2672 0.546996 -16.5892 0.641715 -9.85343 -15.3243 -0.94867 -4.78474 -0.240501 -3.41084 103.927 1.29189 34.6381 1.03313 21.0698 33.5756 -0.249479 11.2057 -0.0749836 -0.197481 -0.0856112 3.74415 204.967 -2.80115 70.1416 -0.906142 -1.77632 -0.966342 24.6079 1603.64 -10.6283 538.764 -4.08284 -12.2065 -3.38345 181.958 -416.732 -18.228 -133.518 -5.98214 -5.33216 -6.02664 -40.8511 373.85 1680.73 0.156419 0.144817 1.10284 -0.410113 -1.47144 -0.146843 2.61013 -0.0297626 0.871033 -0.0270551 0.502109 6.20804 -0.127198 2.15056 -0.0842564 1.23348 -47.8814 0.531973 -16.1226 0.624104 -9.57623 -14.8829 -0.922367 -4.64644 -0.233736 -3.31289 101.128 1.25632 33.7056 1.00475 20.5025 32.683 -0.242581 10.9078 -0.0729097 -0.191931 -0.0832444 3.64461 199.882 -2.72382 68.3968 -0.881128 -1.72662 -0.939666 23.9926 1558.83 -10.3366 523.709 -3.97072 -11.8717 -3.29059 176.874 -404.897 -17.7228 -129.72 -5.81625 -5.18271 -5.85958 -39.6853 363.819 1636.22 0.136507 0.138153 0.856035 -0.541236 -0.448471 -0.244647 2.28774 -0.0152759 0.755234 -0.0224417 0.484613 5.9887 -0.0655387 2.08076 -0.147274 1.44182 -37.1007 0.322392 -12.1782 0.325522 -7.05067 -19.5905 -0.432265 -5.91731 -0.0511315 -3.50682 30.9699 2.33991 11.4523 1.40319 7.72529 28.6873 -0.122329 9.50567 -0.0348592 -0.157478 -0.0486091 3.13533 193.534 -1.39957 66.3513 -0.467962 -3.0823 -0.491163 23.3974 1207.14 -6.06196 398.735 -2.3851 -5.77078 -1.86861 130.248 -532.511 -9.1477 -166.992 -1.98879 -2.16699 -2.65938 -48.6427 319.569 1476.85 0.134654 0.13926 0.827458 -0.522158 -0.443972 -0.235199 2.2406 -0.0148459 0.739733 -0.021773 0.474463 5.92916 -0.0637178 2.05862 -0.14308 1.42325 -35.9696 0.313751 -11.8063 0.316891 -6.83444 -18.9749 -0.419787 -5.72877 -0.0491949 -3.39458 30.3863 2.2756 11.2272 1.36495 7.56715 28.0294 -0.118883 9.288 -0.0338742 -0.152719 -0.0472455 3.06373 190.466 -1.36069 65.2785 -0.454962 -2.99446 -0.477519 23.005 1171.51 -5.90022 386.956 -2.32124 -5.61916 -1.81888 126.393 -516.46 -8.88534 -161.927 -1.93029 -2.09768 -2.58266 -47.1449 311.868 1443.48 0.00239979 0.00634701 -0.0291802 -0.0689483 0.538672 -0.243951 0.0425249 0.0123408 0.0117191 0.034467 0.00527145 0.288879 -0.0161205 0.0729466 0.100368 0.0235503 1.28308 -0.610304 0.37893 -0.902896 0.177302 -2.48895 1.0119 -0.826106 0.113804 -0.481768 -36.9926 0.121702 -11.7286 0.665836 -7.21392 0.542842 0.103147 0.160531 0.0349472 0.288382 0.0325739 0.0400475 9.48192 -0.345859 2.66037 -0.125062 2.16005 -0.141259 0.549851 -41.9476 13.212 -12.94 4.68709 19.5492 4.29155 -3.63741 -67.5942 18.1831 -22.5433 6.19686 1.90654 6.19447 -7.58747 6.10047 40.8921 0.0029121 0.00766017 -0.029879 -0.0657904 0.521434 -0.236406 0.0461825 0.0120031 0.0130083 0.0335315 0.00609915 0.31288 -0.0156719 0.0816025 0.0976402 0.0293172 1.28032 -0.593396 0.379393 -0.87789 0.179004 -2.39753 0.984162 -0.795652 0.110825 -0.463783 -35.8906 0.118414 -11.3777 0.647612 -6.99835 0.568204 0.100324 0.169567 0.0339905 0.280554 0.0316825 0.0434437 9.90708 -0.336234 2.81615 -0.121584 2.10133 -0.137333 0.611241 -41.4988 12.846 -12.82 4.55725 19.0078 4.17265 -3.61656 -65.317 17.6847 -21.7825 6.02706 1.85685 6.02465 -7.33092 6.26901 41.9931 -0.000807287 -0.00208289 0.00920115 0.0226492 -0.17175 0.0768311 -0.014296 -0.00933661 -0.00283323 -0.0391325 -0.00547169 -0.0948729 -0.0305546 -0.023078 -0.198629 -0.0315293 -0.404868 0.155925 -0.207889 0.322647 -0.0972127 0.817561 -0.45357 0.287277 -0.0515828 0.178535 11.7941 -1.23664 2.61939 -1.03894 1.28138 -0.182455 -0.0779941 -0.0447157 -0.0239837 -0.326949 -0.0258908 -0.00431718 -3.11475 -0.65646 -0.855074 -0.212928 -4.26797 -0.231041 -0.16439 13.2394 -3.37352 6.00089 -1.22714 -6.98774 -1.22778 3.03921 22.2027 -8.17017 7.6935 -3.46504 -0.883763 -3.32372 2.78064 -2.05024 -13.5867 -0.000977421 -0.0025204 0.00944745 0.0216067 -0.166221 0.0744404 -0.0155082 -0.00907999 -0.00329136 -0.0380583 -0.00564442 -0.102888 -0.0297133 -0.0259894 -0.193164 -0.0327938 -0.404555 0.151599 -0.205785 0.313713 -0.0967239 0.787437 -0.441117 0.276803 -0.0502132 0.172049 11.4416 -1.20256 2.53802 -1.01033 1.24052 -0.190838 -0.0758504 -0.0479602 -0.0233247 -0.317974 -0.025179 -0.00569495 -3.25722 -0.638385 -0.907702 -0.207065 -4.15055 -0.224679 -0.185317 13.1098 -3.27993 5.91416 -1.1931 -6.79427 -1.19374 2.98182 21.4529 -7.94586 7.43506 -3.36984 -0.860351 -3.23239 2.68822 -2.1057 -13.9532 -0.00410349 -0.0125504 0.0687436 0.138397 -1.21711 0.581184 -0.0737179 -0.0093723 -0.0247822 -0.0221907 -0.014905 -0.573525 -0.0571801 -0.210368 -0.124987 -0.13517 -3.01881 0.0823781 -1.14529 0.104349 -0.740297 4.99468 0.0655632 1.70043 -0.281563 1.15216 83.5897 -0.522594 27.6317 -0.400327 17.2019 -0.944974 -0.0784372 -0.316898 -0.0256558 -0.186318 -0.0248437 -0.107503 -18.8482 -1.22908 -6.69744 -0.398191 -2.69293 -0.410091 -2.51985 98.6517 -1.71073 35.9379 -0.532767 -2.15793 -0.669427 13.9803 135.632 1.52171 46.008 0.197669 -4.79046 0.391139 15.604 -10.6412 -76.3953 -0.00521642 -0.0153584 0.0700345 0.131918 -1.1785 0.563424 -0.0819226 -0.0091194 -0.0275162 -0.0216106 -0.0165564 -0.62546 -0.0556117 -0.227175 -0.121624 -0.145041 -3.00471 0.0799454 -1.13683 0.101249 -0.73385 4.80865 0.0633984 1.63728 -0.274135 1.11043 81.1108 -0.508327 26.8114 -0.389581 16.6922 -1.0044 -0.0763205 -0.336694 -0.0249634 -0.181446 -0.0241733 -0.114077 -19.7837 -1.19536 -6.99839 -0.38727 -2.62048 -0.398844 -2.6126 97.4319 -1.66006 35.4487 -0.516842 -2.09359 -0.649811 13.7631 131.016 1.47328 44.4443 0.189879 -4.66447 0.378184 15.0734 -11.0615 -79.0122 -0.0446834 -0.0775018 -0.0928729 0.854679 -0.751936 -0.0749136 -0.763473 0.0264294 -0.226802 0.0530005 -0.128124 -3.44383 0.0266115 -0.967265 0.140066 -0.500903 3.91438 -0.184019 1.6105 -0.459467 0.990744 30.9147 -0.904758 10.8782 -0.282299 7.40285 51.4035 -0.192476 17.1263 -0.362431 11.0867 -9.63448 0.218907 -2.98184 0.069967 0.432377 0.0654089 -0.842053 -112.19 0.566781 -33.5298 0.169347 2.96086 0.162463 -8.57559 -126.159 3.89777 -48.7333 1.11292 9.83873 1.32041 -20.6591 840.133 -14.3413 291.388 -5.33887 -3.16385 -4.92049 105.02 -107.664 -600.346 -0.0475307 -0.0858596 -0.079708 0.822248 -0.714403 -0.0786108 -0.776482 0.025682 -0.231918 0.0514325 -0.131453 -3.57429 0.025849 -1.01582 0.135921 -0.532339 3.57631 -0.179479 1.48912 -0.447536 0.916936 29.9014 -0.880992 10.5241 -0.275637 7.16555 49.4085 -0.18765 16.4604 -0.353415 10.6638 -9.65321 0.212715 -2.99455 0.0679869 0.419565 0.0635559 -0.850569 -113.938 0.550536 -34.2211 0.164475 2.87314 0.157772 -8.87896 -117.686 3.80188 -45.719 1.08632 9.58346 1.28784 -19.529 814.05 -13.9673 282.371 -5.1994 -3.09697 -4.792 101.79 -107.07 -599.507 0.045366 0.0784401 0.103581 -0.858873 0.5944 0.160551 0.774825 -0.0269956 0.258045 -0.0687353 0.180377 3.48383 -0.0473285 1.1741 -0.271252 0.820293 -4.37948 -0.0579563 -1.44252 0.0196439 -0.837336 -31.067 1.52835 -11.0211 0.540701 -7.47955 -40.5736 -0.116269 -13.1561 -0.864268 -8.58013 9.77647 -0.223608 3.25847 -0.0697876 -0.563615 -0.0680061 1.0863 113.475 -1.01174 38.1149 -0.320099 -5.77824 -0.32497 12.9039 141.302 1.36532 46.7769 0.325274 -0.277438 0.474979 15.3175 -844.279 25.6389 -294.446 9.21843 7.83982 8.73641 -107.109 109.244 608.351 0.0481834 0.0867434 0.0901497 -0.826351 0.561257 0.161871 0.787429 -0.0262326 0.262268 -0.0667337 0.182246 3.61257 -0.0459947 1.21674 -0.26349 0.842797 -4.0292 -0.0558244 -1.32598 0.0198407 -0.767885 -30.05 1.48739 -10.6632 0.526909 -7.24023 -38.8788 -0.112582 -12.6002 -0.839455 -8.22661 9.79051 -0.217287 3.2633 -0.0678126 -0.547185 -0.0660817 1.088 115.175 -0.983221 38.6753 -0.311071 -5.61284 -0.315798 13.0864 132.425 1.31608 43.8211 0.312215 -0.285815 0.458051 14.3362 -818.089 24.9532 -285.347 8.97195 7.64392 8.50266 -103.822 108.599 607.248 0.0453148 0.0783627 0.10267 -0.858792 0.60864 0.153296 0.774064 -0.027095 0.245373 -0.0404679 0.148088 3.48112 -0.0621387 1.15647 -0.141005 0.695077 -4.33932 -0.103604 -1.12052 -0.122624 -0.489605 -31.0636 2.00021 -11.271 0.607212 -7.64156 -41.551 0.11879 -14.0027 -0.23811 -9.17762 9.76733 -0.22444 3.15173 -0.070769 -0.327593 -0.0692311 0.984047 113.395 -1.32987 37.7287 -0.433082 -2.98052 -0.417725 12.561 139.988 2.35494 39.6407 0.708564 2.80864 0.745714 8.63173 -844.183 34.1954 -298.965 12.6727 9.04613 12.1626 -111.086 109.144 607.855 0.0481557 0.086725 0.0892067 -0.826224 0.575013 0.154847 0.786873 -0.0263291 0.250007 -0.0392453 0.150885 3.61117 -0.0603963 1.20001 -0.136833 0.72128 -3.98891 -0.10021 -1.01244 -0.1185 -0.429493 -30.0458 1.94624 -10.9059 0.591592 -7.39759 -39.8261 0.115997 -13.4224 -0.230561 -8.80699 9.78316 -0.218094 3.16002 -0.0687667 -0.317669 -0.0672726 0.988733 115.123 -1.29258 38.3085 -0.420936 -2.89224 -0.405994 12.7559 131.12 2.27835 36.8727 0.684912 2.71507 0.721298 7.83175 -817.98 33.2739 -289.736 12.331 8.81707 11.8344 -107.688 108.515 606.851 -0.00587544 -0.0157482 0.0219947 0.0701513 -0.384205 0.168472 -0.101659 -0.0168018 -0.029107 -0.0415203 -0.0137477 -0.699982 0.0252604 -0.193125 -0.10786 -0.0857087 -0.978571 0.709795 -0.250086 1.02166 -0.125422 2.52744 -1.16815 0.87883 -0.294468 0.602092 26.3544 -0.128919 8.26712 -0.13255 4.67238 -1.28804 -0.140533 -0.389649 -0.0476459 -0.348061 -0.0444704 -0.103497 -22.8054 0.541619 -6.74116 0.192767 -2.32659 0.21756 -1.66585 32.1149 -15.3787 9.0655 -5.47628 -22.1371 -4.98609 1.94664 68.5944 -21.0141 23.6012 -7.14444 -5.18044 -7.11869 8.41909 -14.4222 -97.3426 -0.00654965 -0.0174651 0.0235616 0.0664005 -0.370166 0.162644 -0.105838 -0.0163423 -0.0306351 -0.040397 -0.0147751 -0.726887 0.0245579 -0.20322 -0.104943 -0.0926202 -0.998752 0.69011 -0.258965 0.993335 -0.131492 2.4248 -1.13617 0.843504 -0.286577 0.578695 25.5092 -0.125463 7.99944 -0.129096 4.5195 -1.31082 -0.136689 -0.398365 -0.0463422 -0.338643 -0.043254 -0.107149 -23.1691 0.526555 -6.88649 0.18741 -2.26367 0.211517 -1.73057 32.2529 -14.9522 9.15784 -5.32441 -21.5233 -4.84779 2.00783 66.1054 -20.4389 22.7492 -6.94899 -5.04174 -6.92384 8.11853 -14.5113 -97.8798 -0.0133401 -0.0231586 -0.0251713 0.232358 0.0121554 -0.227614 -0.227867 -0.018804 -0.0715589 -0.0424667 -0.0352901 -1.0286 -0.050787 -0.334162 -0.152638 -0.17569 1.05815 0.180242 0.35423 0.533007 0.145023 8.40277 0.396356 2.79862 0.405537 1.73672 -0.921974 -3.48225 0.0713755 -1.06633 0.302591 -2.87526 -0.157541 -0.922168 -0.0484034 -0.357627 -0.0523275 -0.283706 -33.5039 -1.09237 -10.9852 -0.356788 -3.293 -0.372772 -3.5444 -34.0727 -3.93743 -11.4028 -1.45363 -11.6031 -1.3645 -3.84329 228.336 7.7483 76.3279 3.15104 7.88498 2.39031 25.6322 -32.1291 -179.203 -0.0141747 -0.0256134 -0.0213516 0.223338 0.0167708 -0.223036 -0.231624 -0.0182909 -0.0729371 -0.0413268 -0.0363396 -1.06668 -0.0493948 -0.347121 -0.148512 -0.184183 0.961135 0.175113 0.321775 0.518089 0.127322 8.12367 0.385075 2.70549 0.394022 1.67906 -1.06673 -3.38635 0.012345 -1.03721 0.259699 -2.8798 -0.153242 -0.924722 -0.0470833 -0.348026 -0.0508988 -0.285237 -34.0072 -1.06242 -11.1586 -0.347007 -3.20396 -0.362553 -3.60578 -31.661 -3.82542 -10.596 -1.41233 -11.2783 -1.32573 -3.57211 221.18 7.52826 73.9337 3.06184 7.66151 2.32226 24.827 -31.943 -178.894 -0.0235597 -0.0410011 -0.0387043 0.401589 -0.0195977 -0.39083 -0.402595 -0.0190944 -0.126282 -0.0391456 -0.0741359 -1.82201 -0.0962828 -0.587899 -0.200248 -0.364564 1.61809 0.101113 0.418663 0.177335 0.150704 14.521 -0.0341886 4.85939 -0.154707 3.09155 1.19223 -1.69222 0.0609493 -0.395294 -0.015694 -5.08065 -0.160373 -1.62827 -0.0519981 -0.332225 -0.0501688 -0.500089 -59.3567 -2.07075 -19.3756 -0.675039 -4.32671 -0.675821 -6.19206 -52.0028 -2.23361 -14.7336 -0.751458 -3.90287 -0.858538 -3.23145 394.577 0.349596 132.316 0.0598402 -1.88729 -0.270471 44.5351 -56.7766 -317.015 -0.0250721 -0.0454324 -0.0320174 0.385818 -0.010156 -0.383106 -0.409546 -0.0185776 -0.128825 -0.0381223 -0.0757282 -1.89124 -0.0936426 -0.611555 -0.194875 -0.378491 1.45151 0.0980406 0.366329 0.172052 0.121913 14.0354 -0.0338746 4.69671 -0.151036 2.98873 0.853365 -1.6458 -0.0433283 -0.384911 -0.0773761 -5.09128 -0.156032 -1.63368 -0.0505908 -0.323533 -0.0488111 -0.503118 -60.2861 -2.01397 -19.6977 -0.656529 -4.21059 -0.657294 -6.30741 -47.9219 -2.16585 -13.4421 -0.728561 -3.78671 -0.832826 -2.84532 382.151 0.328551 128.147 0.0540673 -1.84603 -0.266835 43.1301 -56.4694 -316.602 +5 0.034916 0.0309213 0.274304 -0.597614 0.184197 -0.0595113 0.600321 0.0210271 0.182622 0.0213135 0.0521094 1.37416 -0.0877531 0.379467 -0.133429 0.0288195 -11.3778 -0.402742 -3.93329 -0.992581 -2.23445 -21.5467 -1.44794 -7.17952 -0.849698 -4.12277 -12.9312 -2.33839 -4.38374 -1.81035 -2.88131 7.6869 0.179984 2.41496 0.0641052 0.186602 0.0571973 0.702503 44.8914 -1.89128 13.2738 -0.660475 -2.8656 -0.6577 3.26645 354.732 8.93067 121.404 3.09196 21.3065 3.02042 42.4902 -583.153 -29.0605 -194.513 -10.405 -17.4243 -10.224 -64.8773 87.3391 381.613 0.0354129 0.0337626 0.263215 -0.578121 0.173085 -0.0558915 0.596223 0.0204553 0.181743 0.0207539 0.0531734 1.41602 -0.0853371 0.395605 -0.129703 0.0439905 -10.9914 -0.391341 -3.80048 -0.964924 -2.15807 -20.8995 -1.40735 -6.96381 -0.825774 -3.99836 -12.3619 -2.27348 -4.19179 -1.75997 -2.75904 7.58122 0.175089 2.38383 0.0623607 0.181696 0.0556426 0.694978 45.3757 -1.83921 13.4821 -0.642292 -2.78557 -0.639592 3.36806 343.454 8.67833 117.555 3.00468 20.7131 2.93513 41.1496 -566.139 -28.2476 -188.837 -10.1141 -16.9351 -9.93821 -62.9836 85.8376 376.897 0.0441428 0.0356737 0.383491 0.230128 -0.503617 -0.341752 0.746961 0.109105 0.256312 -0.0530602 0.186825 1.51268 0.114762 0.550037 -0.22328 0.450877 -15.9836 0.967994 -5.38333 -0.445192 -3.28242 8.28976 -6.33791 3.07707 -4.17096 2.11798 35.5823 -1.9289 12.46 -3.15509 7.97047 9.51406 0.929492 3.23538 0.304418 -0.444889 0.312 1.11979 48.656 2.4766 17.2118 0.849042 -4.80289 0.880554 6.40346 499.131 -19.3649 167.859 -7.6753 10.1852 -6.78389 56.9095 224.292 -113.281 80.497 -36.7726 -74.4878 -36.5808 30.6404 107.814 455.039 0.0419885 0.0323048 0.37527 0.221811 -0.485871 -0.333657 0.718439 0.106106 0.2466 -0.0516201 0.180081 1.41962 0.111607 0.517742 -0.217192 0.428164 -15.5928 0.941198 -5.25164 -0.433237 -3.20206 8.0261 -6.16448 2.98054 -4.05686 2.05256 34.4667 -1.87641 12.0716 -3.06893 7.72372 9.18469 0.903948 3.1238 0.296051 -0.432817 0.303425 1.08143 46.2088 2.40852 16.3685 0.825702 -4.67193 0.856347 6.10382 486.427 -18.8287 163.586 -7.46305 9.91115 -6.59612 55.4602 217.483 -110.182 78.0696 -35.7666 -72.4501 -35.5799 29.7263 104.274 438.818 -0.0296455 -0.0254146 -0.234604 0.510152 -0.169815 0.0638477 -0.509663 -0.0123757 -0.168051 0.0236193 -0.0702738 -1.13026 0.0171371 -0.445925 0.195544 -0.205113 9.73161 0.216403 3.11576 0.260113 1.68976 18.3936 0.478447 6.01949 0.55428 3.45353 11.9302 2.66165 4.38412 1.87636 2.80815 -6.52587 -0.106221 -2.16085 -0.0360687 0.196431 -0.0314589 -0.707869 -36.9323 0.368484 -13.8067 0.124768 4.20745 0.144216 -5.56955 -303.412 -4.97372 -98.6707 -1.36946 -5.9709 -1.80571 -31.3152 497.819 11.1324 164.075 3.93296 11.7864 3.67507 53.4561 -74.1464 -321.331 -0.0300576 -0.027825 -0.225166 0.493547 -0.160053 0.0604221 -0.506101 -0.0120405 -0.16692 0.0229495 -0.0704459 -1.16627 0.0166607 -0.456051 0.190123 -0.212927 9.40208 0.210171 3.00931 0.252628 1.6307 17.8418 0.464607 5.83856 0.53856 3.34926 11.4222 2.58798 4.20345 1.82427 2.6947 -6.43544 -0.103344 -2.13116 -0.0350914 0.190857 -0.0306083 -0.698343 -37.3643 0.35824 -13.9101 0.121298 4.0908 0.140212 -5.57777 -293.785 -4.83113 -95.5268 -1.32984 -5.79982 -1.75414 -30.3089 483.306 10.8141 159.288 3.82055 11.4538 3.56987 51.8937 -72.8657 -317.361 0.110142 0.143198 0.664425 -0.980752 -0.980386 0.39274 1.89472 -0.0349258 0.607603 -0.028564 0.343449 6.3107 0.0269135 1.96041 0.0557672 1.06734 -27.526 -0.547745 -9.49324 -0.404175 -5.52057 -35.3133 1.50098 -11.9135 0.439367 -7.52201 69.765 1.19216 23.3209 -0.118669 13.9151 24.2655 -0.293597 7.889 -0.0989281 -0.226274 -0.0989309 2.49025 205.605 0.586695 65.4696 0.196859 1.2582 0.172216 19.7404 857.843 12.7275 293.124 5.23524 9.98774 4.40983 102.304 -955.311 22.3085 -321.298 7.36945 4.51612 7.57024 -108.846 275.73 1347.72 0.111944 0.151502 0.634382 -0.94359 -0.973553 0.388545 1.88376 -0.0339494 0.60463 -0.0276956 0.342292 6.40135 0.0261983 1.99464 0.0544468 1.09097 -26.5248 -0.531564 -9.15029 -0.391721 -5.31914 -34.1591 1.46256 -11.5246 0.429292 -7.27827 68.5606 1.16181 22.9181 -0.113129 13.6763 23.9486 -0.285388 7.78904 -0.0961618 -0.219346 -0.0961644 2.46089 205.652 0.5711 65.5713 0.191631 1.2282 0.167669 19.8327 829.184 12.3543 283.364 5.08354 9.68529 4.28089 98.9177 -925.751 21.7464 -311.363 7.18467 4.42799 7.37944 -105.485 271.132 1329.82 -0.109566 -0.142804 -0.656078 0.981486 0.92982 -0.380555 -1.88503 0.0328296 -0.625961 0.0790437 -0.382215 -6.29442 -0.022561 -2.09455 0.234507 -1.25629 27.178 0.873519 9.50605 0.744729 5.67852 35.3393 -1.81876 11.6749 -0.726193 7.20069 -66.1872 1.75012 -21.559 2.72258 -12.7348 -24.1424 0.275782 -8.03157 0.0950343 0.655777 0.087466 -2.66788 -205.086 -0.492807 -68.3068 -0.174547 5.00251 -0.150739 -22.7611 -846.973 -19.4892 -292.175 -6.87549 -17.0539 -6.71983 -103.657 956.011 -28.0413 317.069 -9.46959 -9.69113 -9.40964 104.542 -274.336 -1342.09 -0.11141 -0.151184 -0.626201 0.944249 0.924483 -0.376729 -1.87456 0.0319106 -0.622558 0.0767892 -0.380038 -6.38694 -0.0219655 -2.12557 0.227858 -1.27501 26.185 0.848388 9.16231 0.722919 5.47249 34.1834 -1.77163 11.2923 -0.708255 6.96557 -65.0849 1.6997 -21.2059 2.64555 -12.5292 -23.8307 0.268061 -7.92832 0.0923747 0.637056 0.0850139 -2.63384 -205.178 -0.479792 -68.3409 -0.169932 4.86062 -0.146783 -22.7739 -818.586 -18.9303 -282.431 -6.67873 -16.5573 -6.52744 -100.231 926.413 -27.3221 307.244 -9.22725 -9.46114 -9.16844 101.297 -269.792 -1324.45 0.0789282 0.104201 0.430021 -0.805923 0.229619 -0.160409 1.36063 -0.031852 0.477835 -0.0387632 0.2803 4.60901 0.0260988 1.72354 -0.0416297 1.07478 -17.7893 -0.765887 -5.62436 -0.597889 -3.01258 -29.0153 3.26104 -10.0525 1.77329 -6.16662 -15.9477 0.593565 -6.14999 0.0730825 -3.80136 17.4374 -0.268432 6.02231 -0.088586 -0.317723 -0.0902354 2.14368 150.342 0.567461 54.1679 0.19933 -0.857243 0.18978 20.7143 554.131 16.7948 178.718 5.97038 13.459 5.72542 55.7311 -784.908 54.9333 -268.749 17.6918 29.204 18.1207 -94.2254 198.21 974.724 0.0808833 0.11179 0.408135 -0.775054 0.206166 -0.150381 1.35834 -0.0309625 0.476425 -0.0376272 0.27967 4.70788 0.0254026 1.75143 -0.0403073 1.09048 -17.0912 -0.743885 -5.39963 -0.580316 -2.88727 -28.061 3.1739 -9.72382 1.72631 -5.96552 -14.9029 0.5793 -5.77836 0.0730259 -3.57473 17.257 -0.260935 5.95658 -0.086111 -0.308389 -0.087715 2.11814 151.076 0.552319 54.3028 0.194008 -0.829835 0.184725 20.6874 534.555 16.3134 172.348 5.79967 13.0653 5.56151 53.7078 -760.512 53.4682 -260.419 17.2211 28.4329 17.6378 -91.3197 195.307 964.277 0.00918536 0.0155976 0.0209352 -0.167777 -0.0216909 0.161319 0.160357 -0.0158473 0.0528268 -0.0192625 0.0350069 0.699046 0.0894856 0.241142 0.100894 0.155239 -0.846819 0.802481 -0.322679 1.31369 -0.213037 -6.0387 1.19506 -1.76081 0.869542 -1.07712 1.60623 5.47498 0.183429 4.4398 -0.01835 2.06354 -0.134508 0.682904 -0.0482798 -0.162427 -0.0455637 0.224526 22.8982 1.93071 7.81052 0.669241 2.18231 0.669091 2.72367 26.1768 -16.658 9.58323 -5.5956 -27.2878 -5.67281 3.73981 -163.34 20.7539 -49.9462 8.07946 15.1123 7.18216 -13.7222 23.5038 127.078 0.00987949 0.0175686 0.0180459 -0.161164 -0.0250329 0.158182 0.164004 -0.0154088 0.0540643 -0.0187172 0.0356678 0.731602 0.0870338 0.251787 0.0981659 0.161356 -0.775411 0.780678 -0.297673 1.2779 -0.197406 -5.83669 1.1628 -1.70036 0.846062 -1.04025 1.70151 5.32515 0.224955 4.31838 0.0102268 2.07537 -0.130787 0.687021 -0.0469446 -0.157828 -0.044303 0.226008 23.3857 1.87781 7.96848 0.650904 2.12329 0.65076 2.77326 24.456 -16.2054 8.98414 -5.44356 -26.5443 -5.51864 3.52386 -158.202 20.194 -48.3565 7.86111 14.7045 6.98834 -13.2722 23.4412 127.334 0.0278242 0.0464221 0.0569574 -0.516695 0.0601569 0.46887 0.486045 0.0230665 0.169555 0.0766758 0.0997065 2.08379 0.0356802 0.737689 0.326065 0.434222 -2.29461 -0.386357 -0.823594 -0.575589 -0.421889 -18.5967 -0.638396 -6.07468 -0.404525 -3.76861 -4.03958 0.772282 -1.59794 1.38949 -1.0626 6.25584 0.197135 2.15057 0.0645354 0.656616 0.0685483 0.761548 68.2916 0.771637 23.7007 0.266125 7.05112 0.280876 8.5365 70.8312 8.14697 24.8778 2.8691 12.1045 2.86755 9.09008 -503.017 -14.0428 -165.584 -4.79083 -9.09966 -4.79867 -53.83 71.2614 382.775 0.029995 0.0525879 0.0482159 -0.496285 0.046295 0.460004 0.497666 0.0224441 0.173235 0.0746222 0.101999 2.18706 0.0347151 0.77098 0.317242 0.454486 -2.08226 -0.375054 -0.750905 -0.558962 -0.379971 -17.9738 -0.61918 -5.87036 -0.392213 -3.6425 -3.49648 0.752526 -1.40968 1.35273 -0.94637 6.29648 0.191815 2.16244 0.0627947 0.639027 0.0666975 0.764354 69.8779 0.750765 24.2049 0.258927 6.86032 0.273276 8.68783 65.779 7.90883 23.1529 2.78549 11.7551 2.78403 8.48922 -487.18 -13.6267 -160.36 -4.64868 -8.82807 -4.6566 -52.125 71.1117 383.88 -0.0029561 -0.00804809 0.0104352 0.0403515 -0.205408 0.0887267 -0.0523084 -0.00712334 -0.0171847 0.00958908 -0.00984509 -0.360109 0.0190597 -0.133323 0.121451 -0.0860864 -0.446323 0.425876 -0.267727 0.227554 -0.249775 1.44769 -0.61982 0.474505 -0.921096 0.301749 14.5066 0.0381309 4.59412 0.0861122 2.64492 -0.676034 -0.0606962 -0.223331 -0.0203109 0.0810982 -0.0202095 -0.0731215 -11.7898 0.410715 -4.2178 0.139308 2.61623 0.157527 -1.59563 14.056 -8.83934 7.16988 -2.47641 -4.70852 -2.8157 3.97998 39.1165 -10.9929 12.9052 -4.04513 -16.4872 -3.85274 4.2186 -7.71642 -51.3289 -0.00334211 -0.00901156 0.0112914 0.0382525 -0.197826 0.0856536 -0.0548465 -0.00692951 -0.0180398 0.0093177 -0.0103755 -0.375769 0.0185342 -0.138187 0.118097 -0.0888466 -0.457848 0.414075 -0.26835 0.221176 -0.247748 1.39006 -0.603075 0.455498 -0.896004 0.289859 14.0396 0.0368543 4.44502 0.0835275 2.55845 -0.691282 -0.0590446 -0.228487 -0.0197583 0.0788027 -0.0196596 -0.0748888 -12.0171 0.399391 -4.28584 0.135467 2.54398 0.153185 -1.61322 14.1649 -8.59439 7.13896 -2.40766 -4.57654 -2.73764 3.92665 37.7197 -10.696 12.443 -3.93578 -16.038 -3.74863 4.06662 -7.79218 -51.7685 -0.184489 -0.0215143 -1.00028 -0.478026 -0.588542 1.15291 -3.13574 0.0446648 -1.02888 -0.0482459 -0.616456 -0.908328 -0.0343094 -0.124368 -0.25755 0.0473413 41.6456 -0.194583 13.6176 -0.896727 7.64921 -17.2438 -1.30057 -5.58431 -0.968285 -3.37231 41.7179 0.454176 13.5634 0.0657565 8.48742 -39.9996 0.374215 -13.2012 0.124077 -0.437751 0.136035 -4.30181 -29.1735 -0.740838 -5.87971 -0.247656 -5.56243 -0.239474 0.650293 -1300.03 2.0265 -428.699 -0.0653245 16.2601 0.948951 -139.952 -466.776 -25.8176 -152.781 -7.11003 -19.1491 -7.74886 -49.0952 -453.616 -1522.96 -0.178714 -0.0191216 -0.974557 -0.463395 -0.575344 1.12223 -3.04362 0.0434413 -0.998616 -0.0469091 -0.598316 -0.844527 -0.0333641 -0.107986 -0.250449 0.0538372 40.5386 -0.189073 13.2559 -0.871911 7.44658 -16.7432 -1.26446 -5.42191 -0.941413 -3.27425 40.6774 0.442059 13.226 0.0642876 8.27552 -38.8501 0.363964 -12.8216 0.120678 -0.425629 0.132309 -4.17798 -27.5344 -0.720426 -5.43861 -0.240832 -5.40907 -0.232873 0.725854 -1265.09 1.96736 -417.183 -0.0647072 15.8096 0.92174 -136.196 -453.472 -25.1015 -148.423 -6.91228 -18.6181 -7.53364 -47.6925 -440.727 -1478.34 -0.292821 0.00984512 -1.78756 -1.2782 0.728542 1.56488 -4.9613 0.0208658 -1.71755 0.102856 -1.10592 0.557313 0.0669027 0.137589 0.243354 0.0492741 74.5142 -1.93757 24.224 -1.92572 13.6256 -46.0524 1.04629 -15.1533 0.209861 -8.76146 -51.2186 -1.95524 -16.0843 -0.469852 -8.82014 -63.2193 0.16845 -21.6271 0.0542692 0.831869 0.069857 -7.57984 19.4604 1.44361 5.45001 0.487583 5.25455 0.483935 1.07278 -2327.01 36.6938 -764.423 11.6105 35.7727 12.7491 -247.656 -1246.1 12.6416 -412.18 6.59471 -0.668021 5.28321 -135.2 -716.559 -2257.92 -0.279999 0.0217056 -1.7502 -1.23296 0.688634 1.52845 -4.78441 0.0203106 -1.65682 0.100116 -1.06736 0.803647 0.0650896 0.221108 0.236883 0.100395 72.7123 -1.88324 23.6407 -1.87151 13.3011 -44.605 1.02032 -14.6761 0.206069 -8.48401 -49.1079 -1.89921 -15.4074 -0.454692 -8.43608 -61.1376 0.163975 -20.9178 0.0528297 0.809744 0.0679898 -7.33311 24.569 1.40449 7.18317 0.474373 5.11481 0.47083 1.67213 -2268.2 35.6629 -745.138 11.2838 34.7627 12.3913 -241.431 -1208.58 12.3444 -399.76 6.43104 -0.614145 5.15505 -131.118 -693.944 -2177.01 0.174338 0.0196137 0.945762 0.44535 0.631054 -1.13601 2.96323 -0.0342282 1.01014 0.00387333 0.663421 0.827496 -0.0186379 0.478119 0.00848514 0.428975 -39.3759 0.485649 -12.7986 0.951507 -7.08805 16.065 0.333298 5.62508 0.190184 3.41138 -44.7243 -0.294064 -14.9441 0.432398 -8.84408 37.7991 -0.285749 12.7971 -0.0909558 0.0587794 -0.110239 4.39232 26.5708 -0.401198 13.2226 -0.134503 0.189963 -0.12982 7.27616 1229.17 -8.19319 403.734 -2.66046 -17.5307 -3.20692 130.809 434.864 8.19742 149.963 2.44724 4.98938 2.30984 53.169 428.662 1436.95 0.168884 0.0173785 0.921438 0.431704 0.616516 -1.10574 2.8762 -0.0332911 0.980513 0.00375532 0.644063 0.768184 -0.0181296 0.452784 0.00822304 0.409859 -38.3291 0.472158 -12.4587 0.9252 -6.9004 15.5983 0.323763 5.4621 0.184688 3.31257 -43.5952 -0.286322 -14.5668 0.420212 -8.62116 36.713 -0.277925 12.4296 -0.0884661 0.0570665 -0.10722 4.26635 25.0522 -0.390255 12.5963 -0.130835 0.184119 -0.126281 6.98847 1196.14 -7.96498 392.889 -2.58633 -17.0456 -3.1178 127.299 422.464 7.96543 145.692 2.37763 4.84745 2.24408 51.6577 416.483 1394.85 0.212321 -0.677487 0.223365 5.15697 4.67221 -3.78094 3.52865 0.208289 1.11981 0.267294 0.776222 -29.7618 -0.252374 -10.0344 -0.0658988 -6.03453 -9.79623 8.34315 -3.24802 6.55672 -1.57066 185.799 8.11894 63.4558 4.06825 39.4399 -332.21 -4.99112 -106.742 -2.88577 -63.9846 44.6702 1.77818 14.4182 0.628994 2.30387 0.596018 4.48402 -968.646 -5.47246 -325.442 -1.89676 -1.68187 -1.8729 -110.182 310.968 -173.104 103.505 -59.076 -135.839 -56.7728 34.2634 5027.38 171.749 1704.81 66.8265 91.4141 62.77 587.252 504.648 -551.228 0.187087 -0.70809 0.264701 4.97423 4.62471 -3.70364 3.26671 0.2025 1.03396 0.259618 0.721654 -30.006 -0.245542 -10.113 -0.0649361 -6.08171 -10.515 8.10952 -3.49004 6.37127 -1.72816 179.956 7.88488 61.4655 3.94859 38.2075 -325.949 -4.86366 -104.767 -2.81573 -62.8039 42.0397 1.72876 13.5535 0.611524 2.23774 0.579453 4.20413 -964.943 -5.32429 -324.145 -1.8454 -1.65395 -1.82222 -109.707 322.983 -168.256 107.555 -57.4223 -131.996 -55.1826 35.6462 4875.96 166.832 1653.53 64.9217 88.7607 60.9786 569.629 478.849 -612.886 -0.193604 0.425575 -0.26767 -3.33886 -4.9992 3.24215 -3.2469 -0.244802 -1.14279 -0.327824 -0.670836 18.6595 -0.153331 6.12714 -0.227393 3.87098 11.4204 -2.17997 2.71479 -1.10214 1.20826 -120.328 -2.5086 -41.9814 -0.727952 -26.5783 354.723 -1.15006 112.489 0.373468 66.6795 -41.2312 -2.08834 -14.2656 -0.68882 -2.81665 -0.729266 -5.11791 606.923 -3.28868 200.374 -1.14046 -4.74131 -1.17581 65.4371 -359.377 44.7926 -97.3097 16.638 22.2595 15.2076 -18.0902 -3256.13 -61.6036 -1120.16 -30.9176 -24.7866 -26.2131 -396.41 -466.526 -138.209 -0.177394 0.441516 -0.286972 -3.22409 -4.9073 3.16802 -3.06509 -0.238042 -1.08047 -0.318635 -0.633748 18.743 -0.149068 6.15772 -0.220676 3.88421 11.6614 -2.11754 2.8262 -1.06882 1.28772 -116.607 -2.43346 -40.6895 -0.703486 -25.7646 346.59 -1.11313 109.937 0.36837 65.1723 -39.311 -2.03067 -13.6108 -0.669798 -2.73771 -0.709132 -4.88939 603.112 -3.19725 199.161 -1.10876 -4.60091 -1.14312 65.0727 -361.05 43.5092 -98.5074 16.1632 21.5847 14.7724 -18.898 -3159.21 -59.7991 -1086.9 -30.0293 -24.0253 -25.4552 -384.685 -447.013 -91.3025 -0.0991227 0.235187 -0.201199 -2.90632 -2.26515 2.65253 -1.64589 -0.101585 -0.541215 -0.0424536 -0.402172 10.4056 -0.0448321 3.60755 -0.00651563 2.08625 8.61564 -4.88842 2.50739 -2.98194 2.57432 -104.741 -7.5273 -35.8992 -6.16544 -21.3505 161.059 7.8331 52.3424 3.79942 31.8823 -20.8293 -0.867104 -6.88375 -0.295869 -0.375151 -0.289869 -2.25913 339.448 -0.956619 116.185 -0.331663 -0.0487999 -0.301758 40.7278 -271.434 101.288 -83.0754 28.8648 61.5378 31.8976 -22.9559 -2834.36 -150.082 -963.442 -58.071 -121.43 -54.0736 -333.752 -235.276 6.24503 -0.0870003 0.252567 -0.218672 -2.80659 -2.24209 2.59254 -1.52073 -0.0987622 -0.499657 -0.0411242 -0.375019 10.634 -0.0435554 3.68005 -0.0059268 2.13209 8.85764 -4.752 2.59901 -2.89744 2.60085 -101.506 -7.31525 -34.7934 -5.99233 -20.6918 158.023 7.62271 51.3681 3.69957 31.286 -19.5772 -0.843009 -6.46764 -0.287648 -0.363457 -0.281813 -2.12116 341.218 -0.929365 116.695 -0.322216 -0.038618 -0.293123 40.8453 -273.939 98.461 -84.1334 28.0569 59.7935 31.0066 -23.4513 -2750.06 -145.864 -934.822 -56.4429 -118.027 -52.5561 -323.862 -223.03 43.2761 0.169429 0.138732 1.19288 -0.266785 -1.30028 -0.366339 2.88849 0.022105 0.89129 -0.0075975 0.518413 6.02221 0.0789831 1.80403 0.00326648 1.02264 -49.6073 0.257504 -17.4535 0.167328 -10.4507 -9.60489 -1.85993 -3.09487 -1.12234 -1.83244 92.153 2.09183 30.3138 0.375415 17.7178 36.8827 0.193344 11.6923 0.0577232 -0.0393759 0.0599324 3.4978 195.238 1.70935 60.7139 0.584388 0.122567 0.564407 17.3318 1547.97 -2.9519 536.102 -0.757802 -0.627508 -1.19876 191.708 -259.826 -34.875 -84.7608 -12.3863 -21.188 -11.8291 -27.0946 418.48 1782.18 0.166146 0.138391 1.15679 -0.25656 -1.27028 -0.354417 2.82083 0.0215032 0.870708 -0.00736508 0.506526 5.93168 0.0768217 1.77946 0.00323644 1.00956 -48.176 0.25076 -16.951 0.16312 -10.1497 -9.28885 -1.80809 -2.99241 -1.09097 -1.77159 89.8248 2.03508 29.5489 0.365756 17.272 35.9692 0.18808 11.4044 0.056153 -0.038092 0.0583016 3.41283 191.491 1.66257 59.5854 0.568396 0.120489 0.548965 17.0357 1504.03 -2.87763 520.9 -0.739263 -0.618297 -1.16809 186.282 -251.748 -33.9035 -82.1181 -12.0413 -20.5962 -11.4996 -26.2449 407.834 1738.67 0.128309 0.114224 0.817721 -0.37329 -0.0621091 -0.532733 2.19285 -0.00801917 0.709663 0.0181922 0.406982 4.99052 0.0417246 1.64813 0.0401775 0.914155 -33.9711 -0.622066 -12.0649 -0.361654 -7.25168 -13.4321 1.35515 -4.47366 0.867804 -2.86589 4.56766 -1.65226 1.97172 -1.06313 0.777873 28.0231 -0.0641821 9.16503 -0.028053 0.173977 -0.0169261 2.94431 162.136 0.904795 53.7312 0.318079 0.910004 0.303731 17.7586 1059.69 14.59 369.347 4.78824 9.47782 4.73444 133.5 -363.291 22.6426 -121.141 7.63655 14.3666 7.43388 -40.3432 318.087 1385.78 0.127074 0.116887 0.78968 -0.35819 -0.0699199 -0.514989 2.15211 -0.00779067 0.696678 0.0177328 0.39973 4.97858 0.0405905 1.64462 0.0391743 0.914142 -32.9222 -0.604447 -11.6947 -0.351082 -7.02898 -12.9757 1.31927 -4.32158 0.844923 -2.76956 4.7791 -1.60578 2.03012 -1.03287 0.824365 27.4194 -0.062349 8.9687 -0.027259 0.16954 -0.0164373 2.88197 160.382 0.880199 53.1561 0.309431 0.887175 0.295479 17.5717 1028.18 14.1782 358.396 4.65302 9.20425 4.60074 129.562 -351.737 22.0449 -117.287 7.43522 13.9892 7.23787 -39.0586 310.763 1356.79 0.132815 0.11829 0.848418 -0.377315 -0.144679 -0.507731 2.26989 0.00544805 0.774357 0.0386109 0.454717 5.16827 0.0734134 1.98872 0.172573 1.22373 -35.2464 -0.668599 -11.8516 -0.368265 -6.91392 -13.5757 0.704465 -4.52671 0.35961 -3.00359 10.4193 -1.51467 3.89157 -0.805054 2.26083 29.0076 0.0505224 9.82528 0.0112756 0.348349 0.0154537 3.38024 167.911 1.58843 61.7249 0.557307 3.76703 0.57795 24.3932 1099.47 15.62 369.351 4.83638 9.6887 4.92298 125.06 -367.167 10.8779 -122.527 4.52907 5.17947 3.86179 -40.9483 329.262 1434.64 0.131541 0.121056 0.819328 -0.361925 -0.150575 -0.490557 2.22775 0.00530719 0.759836 0.0375924 0.446299 5.15608 0.0714098 1.9774 0.167939 1.21615 -34.1582 -0.649683 -11.4858 -0.357488 -6.69961 -13.1122 0.686495 -4.37208 0.350714 -2.90283 10.4826 -1.47193 3.90143 -0.781833 2.26912 28.383 0.0492095 9.61287 0.0109909 0.339139 0.0150544 3.30661 166.099 1.54507 60.9637 0.542096 3.66585 0.562174 24.0352 1066.78 15.1795 358.37 4.69969 9.40884 4.78397 121.343 -355.448 10.604 -118.616 4.41335 5.0549 3.76414 -39.6406 321.684 1404.65 -0.00956844 -0.00698421 -0.0838951 -0.065793 0.0895537 0.090166 -0.161602 -0.0781916 -0.0412704 -0.000448477 -0.0058871 -0.293609 0.286522 -0.0911262 0.175558 -0.000841167 3.49849 -2.86049 1.29262 -0.278682 0.875963 -2.36988 8.22007 -1.19602 5.86744 -0.58636 -6.31917 -9.23389 -2.3802 -3.95877 -1.10896 -2.057 -0.665453 -0.578878 -0.233582 -0.00521472 -0.219542 -0.122388 -9.41617 6.17937 -2.99427 2.13699 3.78394 2.13663 -0.907697 -109.268 59.3507 -39.1261 20.305 5.59694 20.4312 -14.7967 -64.1195 148.059 -28.7226 49.9229 105.683 48.7577 -14.3995 -23.3025 -95.8653 -0.0090295 -0.00609201 -0.082268 -0.0634007 0.0859458 0.0880679 -0.154815 -0.0760442 -0.0393529 -0.000431345 -0.00525197 -0.270442 0.278658 -0.083584 0.170751 0.002212 3.41652 -2.78191 1.26185 -0.270954 0.854773 -2.29425 7.99459 -1.15966 5.70649 -0.568131 -6.10501 -8.98028 -2.30127 -3.84997 -1.07032 -1.98054 -0.647177 -0.556312 -0.227167 -0.00503056 -0.213512 -0.116796 -8.83185 6.00977 -2.80336 2.07834 3.68033 2.07799 -0.846471 -106.562 57.7201 -38.1501 19.7472 5.44168 19.8699 -14.4236 -62.1684 143.997 -27.8703 48.5535 102.784 47.4202 -13.9828 -22.4928 -92.1405 -0.0170809 -0.0153462 -0.127808 0.264955 -0.0726211 0.0372013 -0.293617 -0.0312972 -0.10747 -0.141144 -0.0442869 -0.68132 -0.0384077 -0.261836 -0.53876 -0.0925882 5.30083 0.140308 1.85859 0.436347 1.09155 9.5518 1.52223 3.17652 0.935303 1.77378 5.08895 -0.47739 1.68592 -0.994187 1.14138 -3.75941 -0.266782 -1.33546 -0.0878393 -1.20327 -0.0939241 -0.501393 -22.2506 -0.829048 -8.16831 -0.284658 -11.6259 -0.302342 -3.23559 -165.261 -3.17593 -57.1025 -1.17607 -9.38363 -1.10805 -20.3228 258.506 28.7737 86.1138 10.2349 17.8079 10.0913 28.6739 -42.7133 -187.287 -0.0173101 -0.0166948 -0.122592 0.2562 -0.0677229 0.0352275 -0.291496 -0.0304407 -0.106502 -0.137282 -0.0442676 -0.700791 -0.0373568 -0.267385 -0.524001 -0.0977027 5.11979 0.13629 1.79566 0.424172 1.05437 9.26286 1.48004 3.08039 0.909342 1.7197 4.84644 -0.464629 1.60529 -0.967226 1.08934 -3.70673 -0.259481 -1.31567 -0.0854354 -1.17034 -0.0913532 -0.49327 -22.4631 -0.806364 -8.21879 -0.276869 -11.3074 -0.294069 -3.23851 -159.986 -3.0853 -55.2872 -1.14263 -9.12195 -1.07649 -19.6814 250.927 27.9766 83.5886 9.95144 17.3139 9.81186 27.8327 -41.9705 -184.908 -0.0168074 -0.0150928 -0.125761 0.260706 -0.0715328 0.0367082 -0.288952 -0.0113436 -0.110463 0.0287348 -0.0519228 -0.670309 0.0238061 -0.304182 0.22062 -0.161323 5.21572 0.146135 1.6822 0.0154011 0.927047 9.39848 0.857232 3.13826 0.609004 1.77777 5.01213 2.83378 1.91829 1.84053 1.31904 -3.69983 -0.0970322 -1.35429 -0.0322509 0.241894 -0.0349392 -0.532253 -21.8935 0.51278 -9.04171 0.171537 4.75235 0.200233 -4.17228 -162.606 -3.29307 -53.1356 -0.977883 -0.61974 -0.954958 -17.0368 254.355 16.749 84.9608 6.20173 11.9031 6.01289 28.4479 -42.0372 -184.314 -0.0170412 -0.016441 -0.120609 0.252074 -0.0666767 0.0347519 -0.286934 -0.0110347 -0.109405 0.0279339 -0.0516889 -0.689921 0.0231492 -0.308515 0.214533 -0.164518 5.03717 0.141959 1.62416 0.0147825 0.894413 9.11386 0.8333 3.04321 0.592001 1.7236 4.77216 2.75564 1.83143 1.78968 1.26221 -3.64857 -0.0943902 -1.33391 -0.0313728 0.23515 -0.0339874 -0.523259 -22.1123 0.49863 -9.06705 0.166803 4.62124 0.19471 -4.1491 -157.406 -3.19924 -51.4301 -0.949889 -0.598653 -0.927607 -16.4859 246.892 16.282 82.468 6.02897 11.5712 5.84538 27.6132 -41.3111 -182.005 -0.372323 0.264437 -1.48556 -1.75196 -0.743821 1.47392 -6.31053 -0.138828 -2.09789 -0.163319 -1.33102 11.561 -0.0610986 4.11257 0.0943078 2.61764 61.9662 -3.14935 20.85 -3.137 11.8451 -63.1408 -8.59582 -22.4025 -5.84527 -13.9829 53.0732 3.5868 16.6208 2.03733 10.9512 -80.4213 -1.1925 -26.7738 -0.40915 -1.44417 -0.405337 -8.90193 375.683 -1.30644 130.852 -0.442095 2.13476 -0.443034 47.3819 -1935.57 62.5164 -650.514 19.1537 61.6983 19.4631 -220.195 -1708.65 -163.727 -594.541 -62.9733 -111.624 -59.3031 -214.713 -911.589 -2087.69 -0.356535 0.271295 -1.4584 -1.69205 -0.746571 1.44106 -6.08994 -0.134997 -2.02449 -0.158739 -1.28494 11.5481 -0.0593941 4.10126 0.0919618 2.60684 60.5486 -3.06157 20.3727 -3.04932 11.5775 -61.1943 -8.35665 -21.7163 -5.68253 -13.5561 52.4364 3.49108 16.4385 1.98404 10.8157 -77.8108 -1.15959 -25.9043 -0.39786 -1.4037 -0.394152 -8.61258 371.937 -1.26999 129.451 -0.429756 2.0814 -0.430664 46.813 -1888.34 60.7728 -634.635 18.6187 59.972 18.9198 -214.817 -1657.9 -159.175 -576.934 -61.2245 -108.519 -57.6556 -208.388 -883.138 -2008.35 0.297439 -0.200722 1.14876 1.29695 1.08624 -1.33254 5.04468 0.0844428 1.77053 0.131787 1.1331 -8.75994 -0.0187551 -2.88568 0.0671911 -1.80109 -47.9012 3.08642 -15.6477 2.33812 -8.73709 46.7511 6.5252 16.522 4.45254 10.4689 -77.1721 -1.58666 -24.6888 -1.12728 -15.1239 64.3037 0.727549 22.203 0.251411 1.16496 0.257665 7.92447 -284.495 -0.413072 -94.1227 -0.13083 1.37296 -0.123623 -30.8335 1496.07 -61.8921 493.029 -19.0593 -45.8879 -19.5756 160.679 1265.21 124.129 439.06 48.3901 84.8986 45.3389 157.89 728.975 1705.36 0.285607 -0.20451 1.1262 1.25357 1.07168 -1.30096 4.87501 0.0821113 1.71151 0.128105 1.09571 -8.72 -0.0182582 -2.87337 0.0651868 -1.79186 -46.7729 3.00082 -15.2808 2.27291 -8.53516 45.3273 6.34397 16.0215 4.32881 10.1532 -75.5938 -1.54491 -24.1915 -1.09807 -14.8175 62.2732 0.707463 21.5049 0.244471 1.13244 0.250553 7.67731 -281.011 -0.402121 -92.982 -0.127372 1.33182 -0.120367 -30.4691 1458.88 -60.175 480.797 -18.5301 -44.6068 -19.0322 156.707 1227.94 120.683 426.16 47.0485 82.5409 44.0814 153.272 706.707 1644.04 0.297154 -0.200504 1.14755 1.29546 1.08698 -1.33208 5.03979 0.112679 1.75946 0.127427 1.1498 -8.75076 0.0270514 -2.67936 0.00936971 -1.52716 -47.851 3.06125 -16.0626 2.31273 -9.08372 46.6973 6.07602 16.4252 3.87965 10.3524 -77.2251 -2.07111 -25.519 -1.34439 -15.57 64.2412 0.967739 22.1018 0.336734 1.12783 0.336275 7.82205 -284.201 0.574881 -89.6406 0.200402 0.125952 0.203598 -26.5336 1494.5 -61.3708 501.487 -19.7897 -45.3624 -19.8292 169.21 1263.75 116.013 437.149 45.6534 74.5522 42.9309 156.34 728.266 1703.74 0.285321 -0.204319 1.12504 1.2521 1.07243 -1.30053 4.87018 0.109572 1.70072 0.123865 1.11193 -8.71153 0.0262908 -2.67287 0.00895223 -1.52555 -46.7245 2.97634 -15.6844 2.24821 -8.87237 45.2746 5.90711 15.9272 3.77164 10.0399 -75.6466 -2.01607 -24.9993 -1.30922 -15.2516 62.2118 0.94106 21.4063 0.327451 1.09632 0.327005 7.57763 -280.734 0.558712 -88.6263 0.194767 0.119038 0.197872 -26.2882 1457.37 -59.668 489.026 -19.2404 -44.0957 -19.2789 165.005 1226.52 112.79 424.3 44.3868 72.4784 41.7395 151.764 706.012 1642.43 0.00163435 0.00458041 -0.00759569 -0.00374522 0.0433513 -0.0168706 0.0287781 0.0128836 0.00935733 0.0207119 0.0047314 0.203827 -0.0800101 0.0661632 -0.0457939 0.0368993 0.321916 -0.915832 0.0887756 -1.1606 0.0604621 -0.130833 1.56876 -0.0398847 0.697453 -0.0320664 -3.05215 0.114201 -1.14894 0.123807 -0.764798 0.371347 0.109652 0.121849 0.0386073 0.176451 0.0358222 0.0393483 6.66153 -1.72544 2.18287 -0.596812 -0.985868 -0.585078 0.702946 -10.1081 19.0406 -2.99052 6.49659 24.1308 6.24441 -0.756567 -3.50299 28.3004 -1.10145 9.80856 12.5774 9.80192 -0.325163 4.23541 28.5888 0.00181487 0.00502611 -0.00793848 -0.00316416 0.0412235 -0.0160999 0.0299054 0.0125308 0.00974061 0.0201473 0.00498782 0.210556 -0.0778127 0.0684591 -0.044527 0.0383583 0.324551 -0.890638 0.0901851 -1.12868 0.0611324 -0.118609 1.52583 -0.0359043 0.678401 -0.029446 -2.93517 0.111177 -1.10631 0.120515 -0.737118 0.377464 0.106649 0.12395 0.0375499 0.171641 0.0348412 0.0400892 6.74448 -1.67805 2.21164 -0.580421 -0.958594 -0.569009 0.71327 -10.0693 18.5168 -2.98847 6.31789 23.467 6.07263 -0.762783 -3.251 27.5259 -1.01912 9.54013 12.2338 9.53364 -0.298781 4.25789 28.6959 -0.00960419 -0.0154347 -0.0224401 0.191216 -0.0389484 -0.166084 -0.167755 0.0242572 -0.054469 0.0391201 -0.0321202 -0.693767 0.0336541 -0.213877 0.104353 -0.12512 0.907816 -0.385436 0.371453 -0.772438 0.215523 6.88367 -0.819098 2.3191 -0.569101 1.40586 2.68192 0.963358 1.04329 -1.39007 0.687348 -2.15909 0.206035 -0.707767 0.0682479 0.331284 0.0686464 -0.228182 -22.7463 0.725147 -7.20977 0.247442 2.24446 0.248991 -2.15963 -28.0636 7.97731 -10.8052 2.93268 16.022 2.6392 -4.52727 186.208 -13.8528 62.5691 -4.96414 -9.60727 -4.74627 21.1674 -24.5942 -130.264 -0.0103499 -0.0175702 -0.0193551 0.183825 -0.0336792 -0.162903 -0.171736 0.0235876 -0.0558407 0.0380286 -0.0329685 -0.729919 0.0327253 -0.226422 0.101444 -0.132756 0.831522 -0.375095 0.344031 -0.751518 0.199172 6.65604 -0.797195 2.24251 -0.553894 1.35947 2.45963 0.936417 0.964983 -1.35239 0.638535 -2.17287 0.200348 -0.712726 0.0663639 0.322041 0.0667514 -0.230074 -23.3124 0.705135 -7.40906 0.240613 2.18189 0.242118 -2.233 -26.2243 7.76332 -10.1502 2.85384 15.5881 2.56841 -4.28215 180.399 -13.4831 60.6183 -4.83153 -9.35104 -4.61954 20.5081 -24.5405 -130.683 0.00337011 0.00544819 0.00783566 -0.0664014 0.0109839 0.0584772 0.0588747 0.00894026 0.020996 -0.00688285 0.0124084 0.244892 -0.0203169 0.0891732 -0.125261 0.0530452 -0.31689 -0.405772 -0.0885745 -0.333729 -0.035668 -2.39029 -0.470734 -0.831974 0.158625 -0.514046 -0.750968 -6.74141 -0.299653 -3.79998 -0.165283 0.75779 0.0761635 0.2644 0.0251396 -0.0580238 0.0236759 0.0955275 8.02925 -0.437945 2.83997 -0.148612 -2.69942 -0.163876 1.0525 9.79502 8.4582 2.91643 2.42242 6.9619 2.93234 0.750509 -64.6581 -8.82104 -22.208 -2.98024 2.63225 -2.84569 -7.80584 8.63222 45.8236 0.00363404 0.00620236 0.00674868 -0.0638223 0.00919918 0.0573584 0.0602908 0.00869615 0.021432 -0.0066877 0.0126787 0.257661 -0.0197575 0.0932288 -0.121807 0.0554984 -0.290049 -0.394549 -0.08006 -0.324467 -0.0310039 -2.31103 -0.457607 -0.804572 0.154418 -0.497183 -0.677854 -6.55618 -0.273888 -3.6955 -0.150171 0.762783 0.0740839 0.265754 0.0244532 -0.0563781 0.0230297 0.0957853 8.22923 -0.425886 2.90228 -0.14452 -2.62498 -0.159364 1.07045 9.14865 8.22426 2.7098 2.35533 6.76871 2.85127 0.687232 -62.6367 -8.57519 -21.516 -2.89714 2.56264 -2.76631 -7.56396 8.61469 45.9762 0.0997429 0.135092 0.567795 -1.00052 -0.682379 0.328298 1.7186 -0.0426772 0.55826 -0.040702 0.342064 5.96629 0.0379133 1.82769 0.0871457 1.04585 -23.4999 -1.0199 -8.11883 -0.709731 -4.66731 -36.0234 3.10453 -12.2177 2.08847 -7.90196 48.6822 -2.2863 15.0908 -1.34266 8.32768 22.0217 -0.359858 7.22029 -0.118454 -0.331059 -0.118377 2.32509 194.519 0.823609 61.3866 0.277092 1.93205 0.263241 18.141 732.128 22.3564 250.464 8.08843 16.1136 7.57055 87.5999 -974.506 51.1582 -328.921 15.8866 34.2155 16.2155 -112.438 250.3 1241.26 0.102019 0.144096 0.539945 -0.962419 -0.68451 0.326128 1.71408 -0.0414873 0.557176 -0.0394972 0.341267 6.07668 0.0368971 1.869 0.0849722 1.07213 -22.5996 -0.990714 -7.81039 -0.688836 -4.48735 -34.8425 3.0222 -11.8181 2.0332 -7.64634 48.0843 -2.22107 14.9232 -1.30343 8.24783 21.78 -0.349823 7.14324 -0.11515 -0.321227 -0.115075 2.30177 195.092 0.80153 61.6745 0.269669 1.88373 0.256202 18.3019 706.721 21.7179 241.808 7.8581 15.6419 7.35454 84.5949 -944.288 49.8061 -318.733 15.4687 33.3135 15.788 -108.964 246.515 1227.02 -0.0985439 -0.133766 -0.555402 0.995941 0.603185 -0.299519 -1.69829 0.039559 -0.592233 0.075143 -0.384906 -5.9096 -0.0412704 -1.97625 0.149238 -1.22384 22.9836 1.26812 7.85824 1.11833 4.44217 35.8576 -3.41245 12.4407 -2.19012 7.78178 -43.0772 3.78225 -13.5307 3.00443 -7.90278 -21.7628 0.333369 -7.48057 0.111988 0.624218 0.107762 -2.64916 -192.69 -0.89596 -64.3887 -0.3131 3.16671 -0.30978 -21.6098 -716.01 -27.4962 -243.239 -9.28991 -24.586 -9.60005 -83.9566 970.014 -56.7391 332.446 -17.8785 -36.0665 -18.3718 116.849 -247.365 -1227.74 -0.100872 -0.142855 -0.527845 0.957922 0.60757 -0.298166 -1.69449 0.0384546 -0.590271 0.0729925 -0.382966 -6.0226 -0.0401622 -2.01383 0.144922 -1.24544 22.0965 1.23211 7.55664 1.08621 4.2682 34.6805 -3.32168 12.0348 -2.13207 7.52931 -42.636 3.67595 -13.4069 2.91957 -7.83517 -21.5296 0.324061 -7.39683 0.108861 0.606335 0.10475 -2.6171 -193.337 -0.871897 -64.6018 -0.304689 3.07505 -0.301465 -21.678 -691.025 -26.7165 -234.774 -9.02657 -23.8816 -9.3283 -81.0494 939.906 -55.234 322.157 -17.406 -35.1138 -17.8852 113.252 -243.673 -1213.96 -0.0899288 -0.12296 -0.484952 0.945493 0.181384 -0.109013 -1.55113 0.0376713 -0.547411 0.0388961 -0.359021 -5.43976 -0.0316214 -1.99688 -0.0200137 -1.3194 20.0553 1.1595 6.2375 0.985543 3.28454 34.039 -3.67647 11.8252 -2.57367 7.46557 -13.2065 2.66649 -2.92183 1.8519 -1.44333 -19.8826 0.317581 -6.88948 0.104316 0.317163 0.106658 -2.46875 -177.45 -0.687394 -63.1298 -0.240716 -0.4796 -0.233331 -23.6554 -624.647 -25.094 -199.311 -8.76467 -21.6545 -8.65121 -60.7273 920.794 -61.7515 315.857 -19.6109 -43.1659 -20.3612 111.143 -226.026 -1125.02 -0.0923588 -0.132004 -0.459658 0.909145 0.196788 -0.112705 -1.55023 0.0366193 -0.546297 0.0377429 -0.357561 -5.5583 -0.0307774 -2.03144 -0.0196779 -1.33691 19.2554 1.12651 5.98268 0.95711 3.14374 32.9169 -3.57837 11.4379 -2.50503 7.22282 -13.5655 2.59089 -3.08266 1.79875 -1.54903 -19.6913 0.308711 -6.81871 0.101401 0.307729 0.103679 -2.44057 -178.356 -0.669042 -63.3244 -0.234286 -0.471042 -0.227109 -23.6498 -602.312 -24.381 -192.1 -8.51597 -21.0314 -8.40572 -58.4738 892.131 -60.1074 306.055 -19.0904 -42.0174 -19.8195 107.713 -222.837 -1113.52 0.00108951 0.00325123 -0.0171149 -0.0349957 0.30138 -0.141358 0.0199343 -0.00818684 0.00388906 -0.0156804 -0.00130063 0.14923 0.0538949 0.0349821 0.031288 0.00446326 0.720614 0.710691 0.264184 0.966471 0.203866 -1.25712 -1.22972 -0.408058 -0.461597 -0.274889 -21.3114 1.61059 -6.92824 0.624721 -4.24987 0.260311 -0.0696046 0.0633773 -0.0245328 -0.133204 -0.0228324 0.00534407 4.92474 1.16255 1.32376 0.401445 0.676174 0.391721 0.228025 -22.5787 -14.8234 -8.04015 -4.98508 -20.1522 -4.84501 -3.00758 -33.9814 -22.3676 -11.1393 -7.81911 -8.45354 -7.87617 -3.59483 2.98627 20.7222 0.00138374 0.0039838 -0.017438 -0.0333472 0.291758 -0.137035 0.0221445 -0.00796092 0.00470292 -0.0152443 -0.000709375 0.162858 0.052417 0.0399357 0.0304433 0.00789566 0.71733 0.691259 0.262464 0.940032 0.20162 -1.21019 -1.19578 -0.392707 -0.448792 -0.26484 -20.6787 1.56653 -6.72211 0.607725 -4.12359 0.276622 -0.0676838 0.0694691 -0.023856 -0.129499 -0.0222022 0.00781637 5.17183 1.13067 1.41497 0.390437 0.657918 0.380981 0.264364 -22.3022 -14.4181 -7.93455 -4.84877 -19.6009 -4.71254 -2.96383 -32.8244 -21.7502 -10.7586 -7.6033 -8.21907 -7.65883 -3.47105 3.10383 21.436 -0.00108039 -0.00322257 0.0169432 0.0346425 -0.298303 0.139905 -0.0197522 0.0126069 -0.00744507 0.0428365 -0.00387474 -0.147821 0.0217965 -0.0495663 0.183849 -0.0249543 -0.713306 -0.331467 -0.18443 -0.59168 -0.084141 1.24448 0.971034 0.41356 0.481728 0.259563 21.0941 0.345119 7.13996 0.792158 4.51169 -0.257873 0.107206 -0.0933308 0.0355143 0.364216 0.0362944 -0.0361099 -4.87729 0.469951 -1.63262 0.16003 3.96387 0.164828 -0.55065 22.3489 6.93214 6.35457 2.55177 12.3532 2.33131 1.41718 33.6405 17.6963 11.2008 6.14968 8.8157 6.13775 3.7196 -2.95797 -20.523 -0.00136864 -0.00394013 0.0172557 0.0330169 -0.288791 0.135631 -0.0219144 0.0122597 -0.00814363 0.041655 -0.00431325 -0.161147 0.0211966 -0.0540059 0.178788 -0.0277559 -0.709906 -0.322443 -0.184792 -0.575528 -0.0851178 1.19815 0.944196 0.398138 0.468373 0.249983 20.4682 0.335489 6.92832 0.770263 4.37841 -0.2738 0.104253 -0.0984498 0.0345361 0.354171 0.0352948 -0.0376873 -5.11834 0.457017 -1.7129 0.155626 3.85477 0.160292 -0.577314 22.0721 6.74342 6.29303 2.48225 12.0159 2.26784 1.41634 32.4972 17.2073 10.8199 5.97972 8.57135 5.96815 3.59287 -3.07247 -21.2176 0.00253162 0.00817161 -0.0464761 -0.0884392 0.804073 -0.385708 0.0466892 0.00420404 0.0181011 -0.00905527 0.0105903 0.375739 -0.0122114 0.155642 -0.102645 0.102628 1.95578 -0.325325 0.778236 -0.176333 0.529988 -3.17653 0.600022 -1.09365 0.987489 -0.689117 -56.8603 -1.66119 -19.0958 -1.39116 -11.8253 0.611147 0.035855 0.225422 0.0119694 -0.0765922 0.0117854 0.0892879 12.4066 -0.262986 4.79248 -0.0885883 -2.2104 -0.101322 2.02994 -61.2687 6.67334 -23.0917 1.86938 3.55527 2.17111 -9.40376 -85.8622 10.4016 -29.2752 3.93779 17.5187 3.7836 -10.1864 7.01912 50.5915 0.00330089 0.0100739 -0.047252 -0.0842317 0.778511 -0.373976 0.0525427 0.00409171 0.0199864 -0.00879206 0.0117372 0.41129 -0.011872 0.166673 -0.0997908 0.10901 1.94479 -0.316195 0.771187 -0.171257 0.52411 -3.05721 0.584035 -1.05289 0.960727 -0.663724 -55.1759 -1.61518 -18.5303 -1.35257 -11.4758 0.655068 0.0348969 0.239499 0.0116496 -0.0743652 0.0114707 0.093614 13.0552 -0.255679 4.99098 -0.0861259 -2.14893 -0.098509 2.08444 -60.4752 6.48601 -22.7557 1.81668 3.45276 2.11014 -9.24604 -82.9253 10.1248 -28.2777 3.83274 17.044 3.6827 -9.84186 7.34278 52.5218 -0.0963573 -0.0912281 -0.612524 0.406946 -0.280285 0.562324 -1.64866 0.0387987 -0.507312 -0.00365184 -0.270123 -3.99482 -0.0279203 -1.12706 -0.141534 -0.547961 25.4352 0.440699 8.97745 -0.0998004 5.30139 14.6497 -2.15592 5.1733 -1.43893 3.13906 19.6817 -0.347386 6.46546 -0.115689 4.13578 -21.0766 0.327015 -6.67003 0.107303 -0.0455314 0.107994 -1.98485 -129.882 -0.6061 -38.8966 -0.200814 -3.08745 -0.19485 -10.0168 -793.301 -10.4019 -275.339 -3.24242 0.615339 -3.30603 -98.8165 396.285 -36.9315 137.452 -11.2411 -24.5576 -11.3795 49.3928 -239.283 -1060.31 -0.0958635 -0.0941781 -0.590448 0.39121 -0.26364 0.543952 -1.6217 0.0377258 -0.499496 -0.00358913 -0.266395 -4.00279 -0.0271644 -1.13537 -0.137743 -0.556512 24.6275 0.428091 8.6943 -0.0976668 5.13363 14.1652 -2.09798 5.00375 -1.40031 3.03629 18.8246 -0.338909 6.18213 -0.113531 3.95843 -20.6537 0.317971 -6.53891 0.104335 -0.0446008 0.105007 -1.94775 -128.854 -0.58969 -38.6754 -0.19538 -3.00472 -0.189582 -10.0245 -769.246 -10.1058 -267.017 -3.14985 0.611056 -3.21176 -95.8464 383.92 -35.9402 133.181 -10.9404 -23.8995 -11.0748 47.8704 -234.039 -1039.72 -0.157937 -0.144753 -1.08327 0.434596 1.16655 0.207228 -2.69685 0.0308858 -0.843662 0.0447863 -0.499416 -6.30692 0.0515833 -1.96886 0.162755 -1.17538 45.0224 0.232265 15.765 -0.283694 9.47683 15.6457 0.820368 4.98988 0.646927 3.03163 -82.753 2.57699 -27.3135 1.42538 -16.0541 -34.4539 0.25778 -11.0205 0.084486 0.357371 0.0857595 -3.37119 -204.718 1.10638 -65.3833 0.381849 3.45549 0.359828 -19.9546 -1404.62 -7.01548 -484.892 -1.02598 3.31416 -2.06691 -172.364 423.232 16.9283 137.138 4.96798 13.1904 5.31566 43.1184 -391.025 -1715.45 -0.15587 -0.146532 -1.04798 0.417852 1.14396 0.198444 -2.64212 0.0300297 -0.826947 0.0435173 -0.489596 -6.25785 0.0501562 -1.95621 0.158189 -1.168 43.6711 0.225351 15.2935 -0.276546 9.19323 15.1293 0.796541 4.82386 0.628235 2.93089 -80.8155 2.50513 -26.6754 1.38518 -15.6807 -33.6723 0.250633 -10.7728 0.082143 0.347224 0.0833815 -3.29698 -201.774 1.07577 -64.4813 0.371285 3.3585 0.349865 -19.705 -1363.66 -6.81169 -470.776 -0.99406 3.23649 -2.00646 -167.361 410.045 16.44 132.85 4.82338 12.8114 5.16174 41.7591 -381.688 -1677.34 -0.150539 -0.142344 -0.994563 0.476146 0.829844 0.231488 -2.57299 0.0326732 -0.839987 -0.0192501 -0.493162 -6.21581 0.0556917 -2.22946 -0.0455877 -1.35926 41.319 0.235778 13.778 -0.0604063 8.05422 17.1367 0.340723 5.5265 -0.0173194 3.45453 -58.9513 -0.811869 -20.3545 -0.284543 -12.4955 -32.8819 0.273208 -10.8162 0.0870999 -0.186309 0.0992276 -3.50778 -201.909 1.19507 -70.7223 0.408077 -1.03733 0.397374 -25.8193 -1288.91 -6.90823 -430.587 -1.66952 -1.11806 -2.21399 -144.231 463.522 8.47164 151.296 1.97192 1.34379 2.49033 48.3263 -373.242 -1652.17 -0.149138 -0.145362 -0.960579 0.457279 0.818431 0.221406 -2.52559 0.0317663 -0.824688 -0.0187694 -0.484306 -6.19456 0.0541496 -2.21811 -0.0444554 -1.35191 40.0458 0.228657 13.3532 -0.0595176 7.80489 16.5617 0.329795 5.33982 -0.0179681 3.33861 -57.7354 -0.790927 -19.9301 -0.278024 -12.2336 -32.1769 0.265623 -10.5853 0.0846803 -0.181601 0.096475 -3.43357 -199.588 1.16197 -69.8559 0.396776 -1.01143 0.386364 -25.4696 -1250.63 -6.7051 -417.797 -1.61917 -1.07136 -2.14875 -139.945 448.91 8.21065 146.511 1.90787 1.28661 2.41234 46.7881 -364.679 -1617.62 0.0016438 0.000577676 0.0120483 -0.00897906 0.0119363 -0.0122587 0.0280952 0.025144 0.0377931 0.0559419 0.00275249 0.0257433 -0.106288 0.0408498 0.022122 -0.0361459 -0.500631 0.0184232 0.0913023 -0.271786 -0.00212734 -0.323583 -1.83697 -0.439299 -0.857719 -0.373615 -0.842789 -2.17592 -0.270142 -0.808691 -0.382698 0.359045 0.213946 0.361578 0.0761583 0.476132 0.0708618 0.282269 0.841737 -2.29237 0.976635 -0.791288 0.477353 -0.759464 0.789146 15.6176 -0.359085 -0.156037 0.138236 5.68408 -0.17723 -3.49632 -8.75625 -33.203 -8.90419 -12.3188 -15.514 -11.7436 -6.92411 4.07552 14.9917 0.00162843 0.000637264 0.0116448 -0.00866944 0.0114848 -0.0118816 0.0275771 0.0244539 0.0368402 0.0544068 0.00272794 0.0266639 -0.10337 0.0402713 0.0215161 -0.0348273 -0.485374 0.0179246 0.0893039 -0.264317 -0.00176132 -0.313561 -1.78653 -0.426859 -0.834162 -0.363129 -0.815271 -2.11618 -0.261263 -0.786478 -0.37131 0.351343 0.208074 0.352371 0.0740681 0.463066 0.0689169 0.274761 0.853726 -2.22944 0.961536 -0.769565 0.464277 -0.738615 0.771394 15.1574 -0.349375 -0.162321 0.134392 5.52788 -0.172414 -3.40391 -8.49531 -32.2912 -8.65289 -11.9805 -15.0879 -11.4211 -6.73174 3.98197 14.6979 0.00521679 0.00188722 0.0380035 -0.0283123 0.0375715 -0.0386546 0.0889606 -0.037922 0.0400405 -0.0908735 0.0198693 0.0827202 -0.0433033 0.0412639 -0.222531 0.00595214 -1.58032 0.0265433 -0.313244 0.321383 -0.165334 -1.02121 1.49126 -0.459171 0.80468 -0.401049 -2.65627 -0.314217 -0.572318 -0.278576 -0.462211 1.13602 -0.322431 0.467239 -0.107759 -0.772263 -0.10763 0.21311 2.69031 -0.933876 1.19234 -0.317574 -4.79877 -0.315795 0.59204 49.3121 -0.47566 12.0266 -0.255863 -6.59639 -0.245401 1.18179 -27.6423 26.78 -11.3664 9.94211 14.4263 9.47397 -5.10918 12.8901 47.463 0.00512098 0.00195558 0.0368444 -0.0274345 0.0363429 -0.0375288 0.0869218 -0.0368809 0.039076 -0.0883781 0.0194051 0.0830413 -0.0421144 0.040996 -0.21642 0.00630858 -1.53453 0.0258259 -0.303836 0.312575 -0.160305 -0.991358 1.45035 -0.445959 0.78261 -0.389674 -2.57637 -0.305568 -0.554275 -0.270907 -0.448117 1.10827 -0.313579 0.455559 -0.104801 -0.751057 -0.104675 0.207643 2.67236 -0.908235 1.17826 -0.308854 -4.667 -0.307125 0.582017 47.9083 -0.462837 11.6797 -0.248918 -6.4156 -0.238742 1.14367 -26.8507 26.0454 -11.0435 9.66936 14.0306 9.21407 -4.96526 12.5655 46.3477 0.218537 0.0421117 1.61016 1.88221 -0.873941 -2.08819 3.68821 0.0541641 1.1941 0.0956441 0.688575 1.62447 -0.0567455 0.54187 0.159563 0.323464 -67.1867 1.98021 -20.5306 1.27182 -12.6455 67.8169 -0.858439 22.9857 0.148823 13.5403 61.3518 5.09378 20.8 3.76512 12.204 46.9352 0.467464 15.3531 0.15345 0.845544 0.153502 4.92643 50.4836 -1.22249 16.841 -0.415036 3.45374 -0.448448 5.62236 2098.88 -37.9341 662.204 -11.2291 -22.5852 -11.4023 196.87 1835.02 -6.2992 619.095 -4.41768 9.24884 -4.04962 211.223 531.636 1819.31 0.20561 0.0233922 1.5829 1.81585 -0.821126 -2.04032 3.52804 0.0526519 1.14164 0.0928978 0.657801 1.20108 -0.0552218 0.400605 0.15488 0.23861 -65.695 1.92421 -20.0853 1.23496 -12.37 65.6899 -0.838869 22.266 0.141887 13.1151 58.6474 4.95054 19.8882 3.65849 11.6635 45.1455 0.454416 14.7643 0.149165 0.821305 0.149215 4.73523 40.9278 -1.18967 13.6527 -0.403896 3.35241 -0.436397 4.55763 2048.6 -36.8586 646.486 -10.9094 -21.9246 -11.078 192.295 1779.86 -6.19839 600.5 -4.32155 8.9435 -3.96288 204.889 512.778 1741.95 0.249567 0.0288917 1.49762 0.815652 -0.279729 -1.32352 4.23551 -0.00542267 1.43888 0.0230009 0.882568 1.17864 0.0422059 0.210605 -0.0507673 0.0941863 -62.3876 -1.74111 -19.6918 -0.745106 -11.0108 29.3992 -3.22133 9.95044 -2.13216 6.03375 19.6208 -0.607779 6.55235 -0.440408 3.51007 54.0011 -0.0383894 18.2402 -0.0211508 0.232528 -0.0114433 6.23812 37.4016 0.911363 8.53981 0.306382 -1.08539 0.305778 0.218116 1947.89 39.2601 627.603 11.8562 19.0998 11.7264 195.402 795.597 -54.1598 268.162 -19.4309 -35.6415 -18.4666 91.3939 612.246 2050.63 0.240277 0.0219136 1.46248 0.788085 -0.2619 -1.29052 4.09849 -0.00528275 1.39245 0.0223269 0.85416 1.01288 0.0410354 0.160315 -0.0494801 0.0648461 -60.7992 -1.69389 -19.1929 -0.72534 -10.7338 28.4987 -3.13431 9.64607 -2.07463 5.84929 18.7229 -0.592296 6.25245 -0.429472 3.34134 52.3422 -0.0374117 17.6805 -0.0205958 0.225782 -0.0111549 6.04717 33.4978 0.886088 7.34543 0.297883 -1.05789 0.297293 -0.108473 1897 38.1944 611.242 11.5348 18.5898 11.4085 190.33 772.071 -52.6985 260.237 -18.9063 -34.6812 -17.9683 88.6962 593.938 1984.69 0.167575 0.025265 0.962233 0.418915 0.577961 -1.18972 2.84728 -0.0473664 1.00917 0.00228152 0.562052 1.06558 0.0207463 0.356684 -0.0825822 0.0277839 -40.0667 -2.09671 -12.6402 -0.766852 -7.13559 15.1066 0.545466 4.8784 0.255095 2.94486 -40.981 -0.58693 -13.1738 -0.472245 -8.33361 36.3158 -0.397726 12.6229 -0.138097 0.0442188 -0.127827 4.56139 34.2118 0.448459 11.4397 0.160578 -1.77216 0.159023 3.89432 1250.79 45.574 402.867 14.8383 18.2648 14.6462 125.312 408.88 11.8965 133.582 1.96032 6.06779 2.91909 42.7187 411.816 1399.83 0.162101 0.022354 0.937959 0.405559 0.565735 -1.15825 2.76168 -0.0460694 0.978988 0.00220362 0.545124 0.988498 0.0201725 0.330935 -0.0803534 0.0174288 -39.0113 -2.03936 -12.3082 -0.746048 -6.94876 14.6584 0.529989 4.73329 0.247733 2.85727 -39.9849 -0.571249 -12.8552 -0.459696 -8.1308 35.2556 -0.386836 12.2553 -0.134316 0.0428751 -0.124327 4.42911 32.2411 0.436056 10.7815 0.156138 -1.72434 0.154625 3.67247 1217.38 44.3273 392.119 14.4324 17.7686 14.2456 121.977 397.051 11.5608 129.713 1.90333 5.89473 2.83588 41.4783 399.973 1357.94 -0.227997 -0.0336034 -1.33217 -0.664629 -0.0517918 1.26333 -3.87214 0.00861369 -1.37446 -0.111097 -0.876016 -1.40513 -0.0579854 -0.773021 -0.28847 -0.607941 55.4806 2.09479 17.3452 0.781714 9.56454 -23.9633 2.11994 -8.46158 0.932435 -5.19593 3.78603 0.696588 0.984535 -0.135649 0.483209 -49.3798 0.0661939 -17.1813 0.0313232 -0.978806 0.02311 -6.20914 -44.9798 -1.25193 -21.5685 -0.442833 -6.23338 -0.471744 -11.5494 -1732.08 -46.2832 -554.606 -14.6391 -19.4626 -14.4956 -170.408 -648.559 35.0151 -224.937 12.3975 14.5109 12.0066 -80.697 -559.918 -1899.68 -0.220138 -0.0286226 -1.29952 -0.642988 -0.0570305 1.23084 -3.75223 0.00838311 -1.33218 -0.10802 -0.849226 -1.27903 -0.0563858 -0.722597 -0.280482 -0.573698 54.0391 2.03767 16.8964 0.760706 9.31854 -23.2442 2.06267 -8.20881 0.907498 -5.04094 3.91785 0.678254 1.03627 -0.131168 0.517432 -47.9085 0.0644267 -16.671 0.0304802 -0.9517 0.0224924 -6.02577 -41.8573 -1.2174 -20.3466 -0.430619 -6.06076 -0.458735 -11.022 -1686.23 -45.0206 -539.95 -14.2399 -18.9378 -14.1003 -165.922 -629.649 34.0706 -218.393 12.063 14.1244 11.6827 -78.3578 -543.562 -1841.2 0.00948443 0.0156361 0.0200941 -0.179506 0.0249121 0.162499 0.165667 -0.0161145 0.0565178 -0.0259966 0.0317616 0.702135 0.0839021 0.218529 -0.000163144 0.120924 -0.810487 0.821697 -0.351555 0.841407 -0.186145 -6.46114 1.08379 -2.23713 0.854571 -1.3861 -1.6891 5.73732 -0.787881 2.73331 -0.558918 2.13225 -0.136771 0.722161 -0.0482659 -0.219665 -0.0449715 0.248579 23.0136 1.81029 7.33907 0.626133 0.00275751 0.609855 2.22763 25.0289 -17.0597 10.0527 -5.76533 -17.4627 -5.32131 4.44548 -174.769 18.6882 -59.8156 6.29668 14.8012 6.1073 -20.9781 24.2885 129.876 0.0102219 0.0177368 0.0171018 -0.172461 0.0200762 0.1594 0.169608 -0.0156685 0.0578005 -0.0252656 0.0326 0.737425 0.0816038 0.230736 -0.000115152 0.128548 -0.737451 0.799378 -0.324875 0.818592 -0.170719 -6.24555 1.05462 -2.16295 0.831523 -1.34035 -1.49577 5.58032 -0.717154 2.65875 -0.513972 2.14593 -0.132985 0.726446 -0.0469306 -0.213487 -0.0437265 0.249817 23.5587 1.7607 7.53027 0.608982 0.00362031 0.593151 2.29762 23.2851 -16.5963 9.42238 -5.60872 -16.9892 -5.17687 4.20398 -169.282 18.1856 -57.9431 6.12745 14.4023 5.94317 -20.325 24.2361 130.259 0.00397403 0.0111705 -0.0182001 -0.0149547 0.131603 -0.0532236 0.0700413 -0.019604 0.0231781 -0.0535692 0.0145612 0.497459 -0.0321038 0.161262 -0.214011 0.0963034 0.771945 0.414913 0.249398 0.69206 0.151813 -0.528957 -1.17965 -0.179387 -0.612414 -0.110925 -9.27452 0.0836665 -2.89142 -0.0283103 -1.70231 0.904069 -0.166634 0.300086 -0.0550252 -0.455069 -0.0563792 0.0994965 16.262 -0.691913 5.32416 -0.235922 -4.61135 -0.24307 1.7135 -24.245 -8.67165 -7.93307 -3.22068 -14.4456 -2.94744 -2.55051 -14.2235 -21.3641 -4.80084 -7.4522 -11.1049 -7.36891 -1.63762 10.3129 69.7097 0.00442813 0.0122917 -0.0190781 -0.0133491 0.125647 -0.050994 0.0729095 -0.0190638 0.0241414 -0.0520889 0.0151268 0.5146 -0.0312198 0.167111 -0.208112 0.0998364 0.779419 0.403658 0.252163 0.673221 0.153468 -0.492865 -1.14694 -0.167252 -0.595371 -0.103532 -8.93698 0.0816469 -2.78433 -0.0272667 -1.63887 0.920007 -0.162043 0.305456 -0.0535088 -0.442494 -0.0548257 0.101316 16.4798 -0.67286 5.39962 -0.229425 -4.48423 -0.236376 1.74048 -24.1759 -8.43639 -7.9153 -3.13321 -14.0524 -2.86745 -2.54793 -13.4437 -20.7718 -4.53891 -7.24559 -10.7959 -7.16464 -1.54905 10.3765 70.0247 -0.0100171 -0.0165028 -0.0212196 0.189772 -0.0271566 -0.171568 -0.175005 0.00941422 -0.0658818 -0.0109019 -0.0382591 -0.741296 -0.0212735 -0.279728 -0.124211 -0.164373 0.855669 -0.39407 0.239865 -0.11582 0.0934599 6.83051 -0.547124 2.36557 0.0545031 1.46112 1.84321 -6.55072 0.5902 -3.55742 0.298287 -2.25258 0.0797557 -0.815471 0.0264323 -0.0943068 0.0277145 -0.31507 -24.2997 -0.459569 -8.80631 -0.157466 -2.68559 -0.180568 -3.40569 -26.4219 8.15956 -7.8805 2.36365 2.36229 2.40211 -2.03604 184.76 -8.9508 63.2445 -3.0858 1.64412 -2.9276 22.1834 -25.6601 -137.182 -0.010804 -0.0187422 -0.0180395 0.182309 -0.0219924 -0.168308 -0.179235 0.00915191 -0.0670894 -0.0106211 -0.039029 -0.779017 -0.0206948 -0.291425 -0.120848 -0.171508 0.77813 -0.383505 0.215158 -0.11294 0.079916 6.60234 -0.532717 2.28703 0.05257 1.41281 1.6362 -6.37142 0.521746 -3.46027 0.258594 -2.26759 0.0775333 -0.818744 0.0256956 -0.0918757 0.0269425 -0.315002 -24.8851 -0.447066 -8.98245 -0.153182 -2.61287 -0.175651 -3.45177 -24.5719 7.94082 -7.28707 2.30052 2.30366 2.33791 -1.85301 178.954 -8.71615 61.263 -3.00495 1.5911 -2.85098 21.4922 -25.6094 -137.618 -0.236418 0.0162979 -1.2665 -0.843112 -0.450431 1.37662 -4.01259 -0.0327174 -1.2835 -0.0347935 -0.764294 0.765551 -0.0500661 0.480545 0.124787 0.378146 52.7648 -0.5629 17.431 -1.14942 9.91982 -30.3941 -3.14392 -10.106 -1.20909 -6.14822 32.0559 1.71873 10.5305 1.08086 6.9045 -51.16 -0.285653 -16.6029 -0.0946242 -0.330907 -0.096864 -5.22687 25.4412 -1.07902 13.3438 -0.36263 2.6985 -0.360435 7.70471 -1647.49 9.14875 -546.974 5.12218 20.8756 3.47898 -180.932 -822.568 -60.8746 -273.982 -20.5057 -24.768 -19.8338 -91.03 -580.041 -1806.61 -0.227673 0.0215695 -1.23726 -0.815182 -0.447452 1.34191 -3.88325 -0.031811 -1.24186 -0.033799 -0.739447 0.867883 -0.0486807 0.508509 0.12146 0.392504 51.4312 -0.546913 16.991 -1.11723 9.67083 -29.4734 -3.05632 -9.79968 -1.17497 -5.96203 31.5082 1.67266 10.3524 1.05226 6.78188 -49.5924 -0.277741 -16.0927 -0.0920031 -0.321488 -0.0941813 -5.06516 27.4032 -1.04916 13.8652 -0.352593 2.62654 -0.350456 7.78965 -1604.66 8.88647 -532.761 4.97784 20.2894 3.3798 -176.235 -798.429 -59.1801 -265.94 -19.9346 -24.0713 -19.2814 -88.3565 -562.73 -1748.1 0.205756 -0.0140143 1.09432 0.701479 0.653172 -1.32545 3.49268 0.0113918 1.11313 0.0537481 0.700479 -0.655756 -0.0371175 -0.309174 -0.00293081 -0.150295 -45.5886 0.929498 -15.49 1.17399 -8.81217 25.2888 2.43787 8.82942 0.74733 5.50124 -46.3781 -0.622146 -15.3781 -0.728756 -9.5718 44.5333 0.103292 14.4178 0.0356904 0.487629 0.0379544 4.52755 -21.7674 -0.801227 -9.21206 -0.273635 -0.0692913 -0.260612 -4.30358 1423.4 -17.1257 481.517 -7.64985 -21.8007 -6.1283 165.036 684.407 47.4372 235.561 16.3691 15.9385 15.4954 83.2106 504.921 1573.53 0.19826 -0.018316 1.0688 0.678301 0.642933 -1.29159 3.38108 0.0110724 1.07732 0.0522405 0.678083 -0.73883 -0.0361077 -0.334411 -0.00293097 -0.166441 -44.4312 0.903544 -15.0964 1.14124 -8.58938 24.5238 2.36989 8.56339 0.726055 5.33595 -45.3773 -0.605978 -15.0469 -0.709626 -9.36389 43.1771 0.100399 13.9773 0.0346913 0.473969 0.0368931 4.38833 -23.3498 -0.779428 -9.68654 -0.266191 -0.0691277 -0.253527 -4.42836 1386.28 -16.6465 468.956 -7.4368 -21.1914 -5.95705 160.727 664.341 46.1158 228.668 15.9131 15.4873 15.0635 80.7833 489.923 1523.02 -0.28066 0.0314463 -1.55923 -1.13662 0.0355352 1.4956 -4.75924 -0.0752998 -1.59033 -0.12799 -0.959136 1.45798 0.0213658 0.257262 -0.133271 0.137791 64.9832 -2.35751 21.5399 -2.172 12.3113 -40.963 -1.07131 -13.5199 0.0296218 -8.29855 -2.2422 -2.77204 -0.220394 -2.40673 0.244164 -60.6616 -0.649249 -20.2648 -0.223699 -1.13017 -0.220451 -6.77641 48.2629 0.46232 11.1598 0.158688 -2.86095 0.160187 0.484569 -2029.23 45.896 -675.223 17.2493 41.4477 15.3241 -224.296 -1108.49 -24.8944 -367.408 -6.55262 -3.43016 -7.08127 -120.894 -687.665 -2101 -0.269294 0.0398681 -1.52539 -1.09765 0.0193214 1.45954 -4.59744 -0.0732194 -1.53627 -0.124413 -0.92653 1.61821 0.0207972 0.317017 -0.129453 0.174173 63.3858 -2.29193 21.0111 -2.11135 12.0112 -39.6983 -1.03979 -13.1019 0.0303156 -8.04247 -1.64127 -2.69415 -0.0341453 -2.33893 0.346108 -58.7314 -0.631313 -19.62 -0.21752 -1.0986 -0.214361 -6.56081 51.2572 0.450017 12.2946 0.154466 -2.77897 0.155927 0.952556 -1977.4 44.618 -657.988 16.7697 40.2885 14.8974 -218.578 -1075.53 -24.1729 -356.476 -6.35945 -3.3088 -6.87398 -117.291 -666.534 -2028.84 +6 -0.124441 -0.121522 -0.809294 0.515218 0.265417 0.38049 -2.2342 -0.0523101 -0.836868 -0.000463987 -0.586976 -5.37057 -0.130027 -2.08633 -0.076522 -1.58032 30.1514 0.340757 9.90226 0.680475 5.41773 19.3109 -0.215059 6.79746 -0.446555 3.85835 -19.3664 -0.795436 -6.46424 -0.662301 -4.37023 -29.8884 -0.499248 -10.7977 -0.180659 -0.0375383 -0.178281 -4.16627 -175.15 -2.82886 -64.7985 -0.999769 -1.69523 -0.982387 -25.8377 -844.286 -9.47552 -279.239 -4.39218 -15.1024 -3.57441 -91.2701 544.666 -2.48728 188.48 -1.18647 -6.216 -0.934606 67.4784 -354.835 -1474.08 -0.125844 -0.129885 -0.776919 0.490843 0.277555 0.364572 -2.21568 -0.0510191 -0.828232 -0.000594098 -0.579553 -5.47543 -0.126557 -2.11326 -0.0746093 -1.58763 29.1335 0.329298 9.56663 0.660168 5.22993 18.5878 -0.210812 6.5464 -0.43662 3.71346 -19.5302 -0.77391 -6.51913 -0.645074 -4.39018 -29.4483 -0.486832 -10.6287 -0.176134 -0.0377768 -0.173824 -4.09474 -175.782 -2.75334 -64.8355 -0.973051 -1.65275 -0.956135 -25.7352 -817.547 -9.17598 -270.379 -4.25907 -14.6573 -3.46315 -88.3616 526.076 -2.45025 182.09 -1.16427 -6.08918 -0.919361 65.2189 -348.473 -1453.52 0.130035 0.126748 0.851631 -0.521555 -0.411074 -0.335383 2.3341 -0.0213128 0.774972 -0.0689351 0.483314 5.59859 0.0533261 1.84889 -0.0791137 1.13731 -31.7318 -1.2014 -10.614 -1.19729 -5.73229 -19.5477 1.50363 -6.33656 0.710398 -3.81476 29.8078 0.812774 9.69808 0.29093 5.94765 31.2224 -0.15371 10.3968 -0.0282994 -0.577908 -0.0599152 3.46549 182.555 1.17538 60.5067 0.433505 -1.66006 0.360972 20.0111 888.57 25.7221 297.488 8.08168 24.8856 8.63728 99.761 -551.338 26.7386 -180.537 8.31071 11.1587 8.43439 -58.0497 370.658 1538.78 0.131381 0.1352 0.817892 -0.496804 -0.419596 -0.320596 2.31368 -0.0205779 0.768322 -0.0668953 0.478912 5.70219 0.0519655 1.88402 -0.0767463 1.1578 -30.6667 -1.16626 -10.2576 -1.16275 -5.53507 -18.8143 1.46401 -6.09688 0.69326 -3.6703 29.6986 0.790777 9.66873 0.283926 5.92704 30.7532 -0.14816 10.2413 -0.0270749 -0.560733 -0.0578181 3.41408 183.092 1.14534 60.6977 0.422361 -1.61027 0.351809 20.0808 860.544 24.9754 288.103 7.84695 24.1712 8.38666 96.6113 -532.492 26.0359 -174.342 8.09296 10.8969 8.21328 -56.0412 363.929 1516.84 -0.145312 -0.138072 -0.992369 0.505145 0.94877 0.221545 -2.60572 0.014289 -0.814568 0.0386858 -0.467379 -6.08719 -0.0754332 -1.79298 -0.075078 -0.903837 36.9919 1.37321 12.5571 1.35373 7.06999 18.9294 -1.26184 6.3755 -0.785103 4.28369 -68.3267 0.22669 -21.8621 -0.110218 -12.4237 -34.8444 0.0871489 -11.1532 -0.00118826 0.304979 0.0270405 -3.42138 -198.365 -1.65439 -61.0599 -0.582289 -1.66992 -0.549013 -16.9975 -1036.02 -29.4766 -350.283 -9.47885 -28.2268 -10.0152 -119.628 533.871 -22.2348 179.326 -7.05571 -12.6364 -7.47443 60.6373 -413.589 -1703.78 -0.146241 -0.14622 -0.954756 0.480838 0.942531 0.209883 -2.57787 0.013747 -0.806839 0.037477 -0.463421 -6.17753 -0.0734652 -1.8297 -0.0732089 -0.930782 35.7821 1.33334 12.1472 1.31489 6.83599 18.2129 -1.22887 6.13471 -0.765913 4.12632 -67.1595 0.220126 -21.4987 -0.10818 -12.2252 -34.2759 0.0834266 -10.977 -0.00160282 0.295303 0.0258465 -3.3712 -198.471 -1.61119 -61.2369 -0.567057 -1.62821 -0.534684 -17.1504 -1003.94 -28.6267 -339.447 -9.20573 -27.4205 -9.72669 -115.933 515.502 -21.6558 173.162 -6.87245 -12.3341 -7.27971 58.5574 -405.683 -1677.33 -0.00207638 -0.00146936 -0.015778 0.0230293 -0.0113279 0.0100357 -0.0373841 -0.10636 -0.03398 -0.107174 -0.0261492 -0.0661433 -0.126725 -0.060184 -0.105634 -0.0475726 0.587639 0.275431 0.0363903 0.449947 -0.00846834 0.865422 1.82523 0.270176 1.23474 0.207533 0.803897 0.684533 -0.108653 0.759108 -0.0329668 -0.500575 -0.946079 -0.358417 -0.310704 -0.953302 -0.327433 -0.243901 -2.16982 -2.73383 -1.54624 -0.890316 -2.27915 -0.928461 -1.04872 -16.453 -5.20768 -2.51517 -1.8486 -8.45489 -1.68462 1.09299 24.4308 34.4487 7.80497 10.8749 23.3552 11.5386 2.4325 -5.94555 -22.8391 -0.00212308 -0.00168075 -0.0151264 0.0221767 -0.0105986 0.00964241 -0.0372793 -0.103441 -0.0333553 -0.104233 -0.025618 -0.0697566 -0.123245 -0.0603431 -0.102736 -0.0473571 0.567417 0.267818 0.0340233 0.437549 -0.00907338 0.837502 1.77504 0.261369 1.20076 0.200994 0.766835 0.665717 -0.11067 0.738229 -0.0350738 -0.49502 -0.920112 -0.351315 -0.302176 -0.927136 -0.318446 -0.238124 -2.22735 -2.65876 -1.54285 -0.865869 -2.21661 -0.902966 -1.03298 -15.9247 -5.06375 -2.42052 -1.79754 -8.22193 -1.63805 1.07158 23.6815 33.5015 7.56446 10.5759 22.7125 11.2213 2.35694 -5.85508 -22.6407 0.11941 0.0611096 1.00213 0.952468 -0.820515 -1.19861 2.11227 0.184135 0.719177 0.23051 0.401573 2.57305 0.305491 0.865253 0.534222 0.487688 -37.5023 1.17559 -12.3976 1.81326 -8.24415 35.8315 1.69453 11.7705 4.14864 6.76202 58.6043 0.281765 19.9739 2.7133 11.7284 28.1181 1.66878 9.52162 0.628988 2.08028 0.591658 3.27376 82.571 6.60063 27.6993 2.27942 11.5439 2.26503 9.34915 1051.68 -18.0863 349.358 -4.57265 -30.9045 -5.51507 115.959 1011.89 34.8285 334.28 11.8563 82.2283 11.6495 109.469 332.997 1181.16 0.113744 0.0536431 0.979611 0.921244 -0.78836 -1.16838 2.03303 0.179004 0.692315 0.224106 0.386234 2.37752 0.297046 0.799809 0.519449 0.449194 -36.5656 1.14225 -12.0884 1.76264 -8.03688 34.7518 1.64715 11.4153 4.0335 6.557 56.6498 0.27386 19.3101 2.63826 11.3369 27.1571 1.62229 9.19688 0.611489 2.02249 0.575182 3.16257 77.6094 6.41817 26.0394 2.21641 11.2246 2.20243 8.79184 1024.54 -17.57 340.346 -4.44086 -30.0405 -5.35709 112.971 982.289 33.856 324.496 11.5253 79.9472 11.3243 106.261 322.172 1138.84 -0.0103585 -0.00738397 -0.0786008 0.114737 -0.0560003 0.0494921 -0.186254 0.0446515 -0.0366511 0.0251198 -0.0162775 -0.330848 0.164188 -0.0779045 0.116286 -0.04324 2.92848 -0.0699587 1.14201 0.0866595 0.589218 4.31281 0.983347 1.14311 0.419112 0.491902 3.97777 -1.20613 1.35949 -0.688625 0.561943 -2.49287 0.394077 -0.606188 0.1511 0.220516 0.141987 -0.0444069 -10.8375 3.54013 -2.91577 1.24236 2.50558 1.1776 -0.492189 -82.003 1.00552 -30.4901 0.342831 -1.8512 0.24999 -12.278 121.761 18.8717 35.0701 6.10863 8.38568 6.24523 7.99588 -29.6026 -113.779 -0.0105371 -0.00830529 -0.0754671 0.110603 -0.0525948 0.0476073 -0.185255 0.0434105 -0.0370234 0.0244159 -0.0166666 -0.346007 0.159666 -0.0838583 0.113072 -0.0469263 2.82982 -0.0682379 1.10453 0.0841238 0.569287 4.17582 0.956168 1.10553 0.407372 0.474652 3.80161 -1.17302 1.2998 -0.669797 0.53305 -2.46099 0.383124 -0.601794 0.146906 0.214335 0.138043 -0.047313 -11.0628 3.44264 -3.01026 1.20815 2.43634 1.14517 -0.537024 -79.4097 0.981653 -29.5382 0.334605 -1.79745 0.244374 -11.9021 118.067 18.3501 33.9902 5.93979 8.15104 6.07263 7.73723 -29.1147 -112.569 0.306951 -0.33922 0.79081 1.20609 1.40751 -0.858874 5.44713 0.179691 2.07001 0.151175 1.38234 -14.6947 -0.291485 -4.71486 -0.0717562 -2.61202 -29.6018 0.671489 -9.19676 0.699073 -4.89951 45.3879 0.158643 16.1312 2.18249 10.574 -100.995 -1.0673 -33.6875 0.336963 -20.5601 72.5889 1.67988 26.4952 0.626526 1.42441 0.63577 10.3929 -476.109 -6.35218 -154.821 -2.16198 -1.66752 -2.09839 -49.0562 830.201 -9.4831 264.776 -2.26778 -10.7104 -2.76874 80.3157 1281.9 6.67754 446.488 -0.826307 46.2875 2.30525 161.924 860.115 1368.49 0.296246 -0.335411 0.773856 1.16814 1.37798 -0.837848 5.27727 0.174685 2.00637 0.146954 1.34026 -14.4098 -0.283525 -4.62499 -0.069874 -2.56415 -28.8777 0.652052 -8.97399 0.679107 -4.78323 44.0502 0.153501 15.6577 2.12143 10.2652 -98.5477 -1.03813 -32.8714 0.327248 -20.0611 70.4149 1.63311 25.7071 0.609105 1.38468 0.618093 10.0871 -465.592 -6.17868 -151.423 -2.10293 -1.62363 -2.04108 -47.9944 809.057 -9.20408 258.06 -2.19961 -10.402 -2.68652 78.2976 1244.97 6.47931 433.649 -0.808498 44.995 2.23699 157.284 834.887 1321.49 0.405759 -0.450679 1.06811 1.65511 1.3585 -0.901227 7.19881 0.400796 2.58481 0.259332 1.61729 -19.5329 -0.311391 -6.64953 -0.174735 -4.09079 -39.9882 2.75203 -12.6241 1.58367 -6.46135 62.2798 -0.995635 22.1537 2.25137 14.5076 -97.5665 -1.15887 -33.4954 0.270114 -20.8845 95.9241 3.67193 33.6716 1.33505 2.41176 1.30836 12.3955 -632.976 -6.80288 -214.078 -2.34889 -3.92833 -2.33068 -73.3343 1121.55 -47.2871 361.444 -14.2859 -26.415 -15.0075 112.686 1758.93 -13.6908 612.996 -7.17224 49.5119 -4.49546 222.402 1136.57 1798.83 0.391217 -0.446529 1.04589 1.60244 1.33484 -0.880308 6.97084 0.389681 2.50368 0.252106 1.56673 -19.1738 -0.302907 -6.52611 -0.170068 -4.01409 -39.0228 2.67494 -12.3219 1.53902 -6.31121 60.4331 -0.969448 21.4998 2.18786 14.0817 -95.3754 -1.12726 -32.7387 0.262009 -20.4092 93.0203 3.57012 32.6567 1.29806 2.3446 1.2721 12.0247 -619.415 -6.61752 -209.475 -2.28488 -3.82328 -2.26716 -71.7467 1093.23 -45.9603 352.348 -13.8846 -25.668 -14.586 109.872 1708.05 -13.3367 595.301 -6.98249 48.1206 -4.37928 216.005 1102.96 1735.37 -0.468243 0.535146 -1.26869 -2.00812 -1.17498 0.938407 -8.30359 -0.486953 -2.9527 -0.334985 -1.84304 23.213 0.358631 8.09047 0.149036 4.97898 47.5121 -3.38115 14.5019 -2.04768 7.52939 -75.5504 1.23103 -26.7136 -2.85468 -17.4533 84.5194 2.41502 28.9537 0.474643 18.4275 -110.628 -4.45451 -38.5776 -1.63232 -3.10056 -1.59019 -14.0201 752.441 7.83816 258.539 2.73831 3.40412 2.67475 91.355 -1332.71 58.263 -420.199 16.6847 34.4869 18.0999 -124.55 -2133.6 17.0469 -740.548 8.92889 -62.3882 5.7448 -266.687 -1310.7 -2019.2 -0.450622 0.531979 -1.24383 -1.94287 -1.16185 0.918009 -8.03316 -0.473429 -2.85742 -0.32564 -1.78382 22.8241 0.348878 7.95124 0.145128 4.8922 46.3934 -3.28618 14.1661 -1.98983 7.3609 -73.2848 1.19884 -25.9162 -2.77394 -16.9354 82.8832 2.34898 28.3873 0.462559 18.0593 -107.213 -4.33083 -37.3918 -1.58704 -3.01412 -1.54606 -13.5925 737.134 7.62498 253.227 2.66381 3.31463 2.60199 89.4438 -1299.58 56.6235 -409.824 16.214 33.5096 17.5897 -121.522 -2071.4 16.6094 -719.006 8.6938 -60.6307 5.59724 -258.959 -1271.34 -1944.05 0.00403682 0.0071215 0.00747229 -0.0698761 -0.0077688 0.0702535 0.0740428 0.0813216 0.0391436 0.0657939 0.0283191 0.320603 0.111721 0.138405 0.0746167 0.100499 -0.269241 -1.32672 -0.163867 -1.14978 -0.0907668 -2.62206 -1.0341 -0.858422 -0.169236 -0.397837 0.593401 -1.58057 -0.14697 -1.59849 -0.0919636 0.997415 0.724077 0.461577 0.237806 0.586014 0.246813 0.23828 10.5176 2.41135 4.18781 0.78676 1.61224 0.809507 1.83794 7.4534 24.8199 3.87459 7.98196 21.5071 8.17315 2.15907 -73.9844 -19.69 -24.3859 -6.07883 -3.48596 -6.56385 -7.99048 11.882 60.8441 0.00442985 0.00814866 0.00620759 -0.0668883 -0.00958587 0.0688941 0.0764883 0.0791024 0.0395685 0.0640011 0.0284507 0.338171 0.108662 0.143407 0.0725863 0.10304 -0.242046 -1.29004 -0.152724 -1.11802 -0.0842039 -2.5299 -1.00552 -0.828117 -0.164342 -0.382844 0.649827 -1.53711 -0.118635 -1.55447 -0.0748035 1.00983 0.704318 0.462232 0.231317 0.570045 0.240077 0.236221 10.7976 2.34532 4.26266 0.765221 1.56837 0.787342 1.85092 6.87864 24.1338 3.64404 7.76135 20.9131 7.94722 2.05788 -71.5728 -19.1457 -23.5893 -5.91071 -3.38558 -6.38241 -7.72856 11.9096 61.2568 0.0273493 0.0489072 0.0361105 -0.448445 0.0333906 0.451396 0.501839 0.0346328 0.160468 -0.0252526 0.0972806 2.2017 0.087653 0.686701 -0.1826 0.418833 -1.28075 -0.250566 -0.494363 0.372827 -0.313282 -16.8231 0.322731 -5.57978 0.887175 -3.30809 -2.13892 -0.277212 -0.38643 0.917151 -0.234783 6.76103 0.315724 2.19676 0.124115 -0.216823 0.114386 0.69634 72.2279 1.90078 23.0692 0.658245 -3.92018 0.638039 7.03816 35.2573 4.80776 13.0363 0.687048 -6.87102 0.889031 5.25406 -474.64 4.71549 -157.804 1.73579 14.7962 1.58219 -52.3099 80.5481 414.745 0.0300567 0.0559563 0.0278472 -0.428795 0.0185367 0.442912 0.518798 0.0337861 0.166357 -0.0244563 0.100851 2.32224 0.0853181 0.728262 -0.177446 0.443716 -1.10968 -0.242177 -0.435206 0.363737 -0.276747 -16.2228 0.315056 -5.38035 0.864473 -3.18932 -1.58097 -0.269359 -0.209057 0.892647 -0.127897 6.8486 0.307982 2.22795 0.121019 -0.209954 0.11156 0.708012 74.1485 1.85014 23.7388 0.640697 -3.80953 0.621039 7.28046 31.7493 4.64756 11.8264 0.659258 -6.7038 0.855252 4.82235 -458.999 4.60839 -152.6 1.69555 14.4212 1.5462 -50.5818 80.7648 417.656 -0.00672949 -0.0173251 0.0232361 0.107732 -0.561446 0.252612 -0.124877 0.0235485 -0.0288656 0.0200903 -0.00411504 -0.778225 0.115816 -0.205802 0.109038 -0.0824222 -0.89157 -0.196755 -0.300193 0.030409 -0.371362 4.03482 -0.659117 1.33895 -0.0930003 0.881509 40.1351 -0.145735 13.3075 -0.207172 7.9023 -1.68841 0.207363 -0.450288 0.0766775 0.176669 0.0724938 -0.0739455 -25.5124 2.49469 -7.35181 0.872202 2.34546 0.822493 -1.67916 25.2079 3.77144 8.47641 1.20598 -0.495657 1.13692 2.89308 113.774 -12.0882 37.8396 -4.18308 -1.29342 -3.88118 12.5724 -20.1503 -122.038 -0.00770534 -0.0196656 0.0250378 0.102313 -0.541343 0.244356 -0.131764 0.0228662 -0.0315283 0.0195039 -0.00609731 -0.817597 0.112609 -0.220427 0.105996 -0.0923698 -0.912672 -0.191853 -0.307238 0.029186 -0.37053 3.87764 -0.641407 1.28668 -0.0910069 0.847933 38.8648 -0.14181 12.8859 -0.201714 7.65147 -1.73375 0.201352 -0.468637 0.0744652 0.171509 0.0703955 -0.0822516 -26.1219 2.42561 -7.58724 0.848056 2.28002 0.799716 -1.77924 25.3674 3.67724 8.52931 1.17583 -0.474798 1.10882 2.91002 109.775 -11.7636 36.5084 -4.07064 -1.26846 -3.77705 12.1294 -20.412 -123.486 -0.168131 -0.135655 -1.19539 0.269541 1.29515 0.367656 -3.00697 0.118523 -1.0261 0.085498 -0.63582 -5.95667 0.0535609 -2.22998 0.118964 -1.37715 44.5995 1.93843 14.8742 0.870154 8.58417 10.0741 0.479881 3.10252 0.312606 1.93655 -93.0677 -1.06282 -30.8257 -2.03192 -18.5549 -40.1751 1.00773 -13.6243 0.34196 0.715246 0.350415 -4.6656 -193.859 1.12878 -69.9219 0.359659 2.51696 0.395054 -26.7595 -1249.45 -40.8278 -417.488 -13.9168 -19.7954 -13.2526 -139.592 283.873 9.85191 89.8812 3.1764 7.02977 3.38939 26.787 -476.655 -1878.09 -0.167443 -0.141468 -1.15428 0.253804 1.2754 0.3531 -2.9593 0.115147 -1.00961 0.0830323 -0.625447 -5.99878 0.0520056 -2.2374 0.115541 -1.38067 43.2196 1.88346 14.4137 0.844933 8.31656 9.64044 0.46534 2.96485 0.302113 1.85165 -91.0779 -1.03389 -30.1683 -1.97688 -18.1592 -39.3819 0.978983 -13.354 0.332207 0.694558 0.340426 -4.57242 -192.971 1.09597 -69.4824 0.349164 2.44447 0.383595 -26.5195 -1212.23 -39.674 -405.049 -13.5243 -19.227 -12.8778 -135.43 273.118 9.55567 86.4243 3.08065 6.80077 3.28775 25.7204 -466.32 -1842.75 -0.127325 -0.111961 -0.819405 0.375379 0.058292 0.533588 -2.28281 0.0762146 -0.720406 0.00779436 -0.388907 -4.94238 -0.00820482 -1.54224 -0.0771557 -0.804479 30.5411 2.25115 10.1671 1.17958 5.70745 14.0551 -1.59361 4.74669 -1.26667 3.02587 -4.48538 0.346791 -1.94135 0.155934 -1.05998 -30.5248 0.642592 -9.83081 0.189192 0.0351949 0.226053 -3.04059 -161.126 -0.199131 -51.4641 -0.09538 -1.7053 -0.0302291 -15.7292 -855.319 -45.2176 -285.447 -14.372 -24.4612 -14.849 -95.2612 396.288 -28.8792 133.355 -8.91837 -22.2622 -9.30177 45.2506 -362.308 -1461.62 -0.128057 -0.11915 -0.787996 0.356101 0.0737369 0.514134 -2.2577 0.0739921 -0.713207 0.00745487 -0.385858 -5.02802 -0.00806934 -1.57378 -0.0752022 -0.826886 29.5357 2.18746 9.83202 1.14575 5.51647 13.5 -1.55128 4.55987 -1.23392 2.90863 -4.97271 0.336974 -2.09198 0.150798 -1.1537 -30.0204 0.623794 -9.67267 0.183609 0.0331137 0.219454 -2.99472 -161.476 -0.1956 -51.6444 -0.0934189 -1.66204 -0.0300483 -15.8299 -828.712 -43.9408 -276.562 -13.9662 -23.7627 -14.4295 -92.2923 382.219 -28.1131 128.629 -8.68244 -21.689 -9.05535 43.6516 -355.325 -1438.96 -0.131815 -0.115992 -0.850122 0.379438 0.140803 0.508593 -2.36317 0.135509 -0.73953 0.0152536 -0.424222 -5.11941 0.118141 -1.47436 -0.0753859 -0.867657 31.6868 2.55124 10.4761 1.42334 5.82369 14.2056 -0.0243403 4.93543 0.25393 2.86951 -10.4047 0.272103 -4.56313 0.0597008 -2.67154 -31.5986 1.16847 -10.1212 0.366515 0.100306 0.395593 -3.08646 -166.887 2.52543 -50.6482 0.84394 -1.66859 0.846949 -13.5463 -887.414 -50.9437 -294.805 -16.0518 -29.1073 -16.6791 -97.4628 400.52 0.690303 137.376 0.112436 6.39562 -0.089684 48.4149 -375.05 -1513.24 -0.132541 -0.123354 -0.817625 0.359802 0.15445 0.489694 -2.33688 0.131654 -0.732152 0.0147057 -0.420413 -5.20628 0.114802 -1.5098 -0.0734856 -0.889553 30.6454 2.47925 10.131 1.38278 5.62858 13.6418 -0.0251705 4.74186 0.244848 2.75563 -10.7462 0.26433 -4.64733 0.0571853 -2.72436 -31.074 1.13519 -9.95818 0.356049 0.0964055 0.384325 -3.04037 -167.21 2.45405 -50.8948 0.820074 -1.62643 0.82301 -13.7217 -859.839 -49.5086 -285.634 -15.5996 -28.2804 -16.209 -94.4237 386.247 0.643103 132.51 0.0999769 6.18025 -0.0966261 46.7191 -367.799 -1489.65 -0.605883 1.05393 -1.34146 -7.25783 -6.73537 5.15112 -10.653 -0.765131 -3.65753 -0.499909 -2.4781 46.1698 0.118964 15.3556 0.0193608 8.83056 50.6641 -13.1233 18.5372 -8.09731 11.9696 -272.87 -11.6841 -91.2942 -10.2505 -55.3417 484.434 2.51411 161.107 1.49257 96.8424 -141.521 -6.96157 -48.1951 -2.2268 -4.60003 -2.34428 -16.764 1501.44 2.7715 499.971 1.00324 0.797849 0.960356 166.336 -1425.1 239.949 -506.842 78.8845 147.255 79.1871 -190.011 -7704.29 -242.232 -2576.35 -78.4465 -224.181 -80.8777 -864.231 -1674.29 -1252.68 -0.562785 1.08915 -1.36021 -7.00237 -6.65688 5.03955 -10.1251 -0.743305 -3.47829 -0.48539 -2.36226 46.2856 0.116257 15.3958 0.0198701 8.86621 50.3111 -12.7512 18.3764 -7.866 11.8543 -264.317 -11.354 -88.4331 -9.956 -53.6079 474.94 2.44683 157.955 1.45688 94.9495 -135.543 -6.76315 -46.1708 -2.16321 -4.46667 -2.27745 -16.0678 1490.04 2.70748 496.201 0.979797 0.798388 0.938031 165.097 -1405.36 233.141 -499.429 76.6488 143.044 76.9398 -186.987 -7472.72 -235.405 -2498.92 -76.234 -217.78 -78.5982 -838.261 -1609.7 -1108.85 -0.242079 0.222417 -0.475915 -0.483018 1.32659 -1.0186 -4.31115 -0.662037 -1.5486 -0.245989 -0.995364 9.55315 0.256888 3.32537 0.232984 1.9628 17.7557 -5.12461 6.04733 -2.40446 3.52502 -18.2276 2.82247 -5.95899 -5.01055 -4.14327 -95.1485 1.59936 -30.1008 -0.458054 -16.605 -57.5186 -5.95079 -20.1949 -2.16913 -2.25072 -2.11803 -7.39767 308.646 5.58291 105.97 1.98956 5.10277 1.85537 37.3695 -497.419 93.9337 -168.555 27.2641 43.5264 28.8954 -58.3811 -515.284 51.6759 -169.687 24.388 -96.4606 17.5005 -55.7707 -681.948 -1254.33 -0.237018 0.212446 -0.459495 -0.473116 1.29655 -0.992412 -4.20683 -0.643895 -1.51078 -0.239278 -0.970886 9.20741 0.249796 3.20621 0.22652 1.89213 17.2053 -4.98449 5.86021 -2.33893 3.41532 -17.7903 2.74437 -5.81646 -4.87365 -4.04224 -92.7636 1.55531 -29.3504 -0.445788 -16.1949 -56.0639 -5.78771 -19.6821 -2.10967 -2.18929 -2.05998 -7.20857 298.37 5.42878 102.459 1.93465 4.96121 1.80415 36.1424 -482.584 91.3656 -163.532 26.5191 42.3404 28.1057 -56.6448 -502.321 50.2456 -165.424 23.7145 -93.8247 17.0162 -54.372 -664.328 -1226.45 0.175988 -0.060937 0.892144 0.0362266 -1.24961 -0.115389 3.1325 0.618363 1.04755 0.27269 0.563401 -2.60792 -0.152203 -1.1185 0.00944662 -0.738642 -33.3282 1.94972 -12.2644 -0.322011 -7.8796 1.38066 -7.5563 1.72843 -0.0233681 2.25075 89.5757 -3.80123 30.2414 -1.14812 18.577 41.786 5.5446 13.9808 2.0954 2.47056 1.95236 4.69956 -84.1555 -3.29445 -33.4399 -1.2232 0.182784 -1.19622 -14.7418 934.086 -32.9911 333.59 -9.20715 8.66213 -9.78169 125.856 39.1582 -142.21 36.9494 -53.9719 -0.280587 -49.5381 28.2348 495.376 1253.09 0.171943 -0.0573443 0.865968 0.0369063 -1.21846 -0.111323 3.05345 0.601396 1.02112 0.265221 0.549348 -2.49488 -0.148004 -1.07396 0.00921818 -0.710029 -32.3814 1.89649 -11.917 -0.3129 -7.65671 1.37428 -7.3484 1.69148 -0.0223433 2.19528 87.2286 -3.69673 29.4486 -1.11641 18.0895 40.7003 5.39247 13.6175 2.0379 2.40289 1.89879 4.57747 -80.9505 -3.20356 -32.2231 -1.18947 0.178433 -1.16323 -14.2372 907.84 -32.0911 324.23 -8.9562 8.41919 -9.51506 122.332 38.6765 -138.298 36.1327 -52.4872 -0.265668 -48.1752 27.5255 482.32 1221.93 0.183389 -0.00443407 1.00471 0.580651 0.683937 -1.27332 3.26092 -0.0117669 1.10706 -0.027041 0.739764 -0.188955 -0.0541947 0.242749 -0.197519 0.36697 -37.5493 0.643553 -13.4709 0.683917 -7.9276 21.8751 1.84985 7.33382 0.182244 4.29608 -48.9884 0.00958507 -16.0861 -0.150051 -9.47008 43.4843 -0.055117 14.6963 -0.0547784 -0.19208 -0.0161388 5.00703 -6.08861 -1.16983 4.56442 -0.378117 -4.26213 -0.369643 5.82998 1052.54 -8.14416 369.409 -3.66356 -9.79999 -3.2155 135.612 618.049 36.6224 206.962 11.1962 5.93183 11.6409 69.5364 515.423 1502.53 0.178438 -0.00409858 0.976916 0.564884 0.66479 -1.23823 3.1721 -0.0114409 1.0769 -0.0262954 0.719597 -0.179154 -0.0527038 0.237618 -0.192089 0.357813 -36.5141 0.625909 -13.0996 0.665155 -7.70906 21.2776 1.79906 7.13348 0.17728 4.17875 -47.6297 0.00932772 -15.6399 -0.14591 -9.20732 42.2965 -0.0535788 14.2948 -0.0532653 -0.186779 -0.0156873 4.87023 -5.82191 -1.13765 4.47218 -0.367714 -4.14495 -0.359473 5.68088 1023.55 -7.9211 359.237 -3.56313 -9.53127 -3.12739 131.878 601.134 35.6167 201.298 10.8888 5.76965 11.3213 67.6331 501.323 1461.61 -0.253828 0.00930743 -1.4241 -0.919906 -0.133386 1.39916 -4.51069 -0.17839 -1.45664 -0.195596 -0.841125 0.414421 -0.10928 0.141741 -0.255647 0.2011 53.2356 -2.68959 18.8159 -2.14911 11.1515 -34.6433 -1.137 -10.9726 -0.654305 -6.256 9.59084 -0.626726 3.18873 -0.838812 2.6709 -60.1378 -1.65423 -19.6605 -0.552862 -1.80555 -0.548097 -6.30118 13.548 -2.35537 4.59577 -0.823096 -5.511 -0.769033 1.50966 -1492.36 44.7565 -518.489 15.5857 35.9346 15.4424 -187.246 -978.677 -24.2336 -315.633 -8.05556 -16.2805 -7.66788 -98.002 -712.746 -2065.02 -0.246368 0.0102301 -1.38599 -0.893601 -0.131678 1.36126 -4.38243 -0.173473 -1.41517 -0.190207 -0.817137 0.428453 -0.106267 0.146331 -0.248603 0.200684 51.792 -2.61548 18.3053 -2.08989 10.8491 -33.6721 -1.10559 -10.6646 -0.636092 -6.08019 9.3974 -0.609473 3.12453 -0.815667 2.61162 -58.447 -1.60865 -19.1075 -0.537627 -1.75582 -0.532993 -6.12372 13.724 -2.29043 4.65251 -0.800404 -5.35916 -0.747828 1.52936 -1451.71 43.5228 -504.362 15.1562 34.9442 15.0168 -182.141 -951.421 -23.5646 -306.838 -7.83318 -15.8287 -7.45614 -95.2684 -692.821 -2006.27 -0.260144 0.0115654 -1.46882 -0.96446 -0.0529637 1.41773 -4.62206 -0.103027 -1.39381 -0.0905253 -0.849002 0.517275 0.0139997 0.444496 0.00304111 0.34412 54.911 -2.14847 19.7403 -1.59034 11.5301 -36.3176 0.230974 -11.6035 0.917357 -6.88987 3.84467 0.702502 1.6223 0.459982 1.29159 -61.6188 -0.98596 -19.2664 -0.27919 -0.87315 -0.315451 -5.56882 16.9346 0.304329 11.5163 0.147776 0.0699435 0.100164 7.76054 -1539.36 34.4705 -541.026 13.6628 25.3593 12.3826 -199.07 -1025.94 1.39641 -332.771 1.70703 13.1312 0.978136 -104.684 -730.276 -2108.28 -0.252306 0.0129236 -1.42991 -0.936497 -0.0542913 1.37956 -4.48892 -0.100175 -1.35346 -0.0880175 -0.824427 0.539213 0.0136297 0.44435 0.00298474 0.341931 53.4294 -2.08913 19.207 -1.54641 11.2189 -35.2921 0.224866 -11.2755 0.892486 -6.69499 3.83871 0.683247 1.61102 0.447482 1.27616 -59.8711 -0.958682 -18.7188 -0.271456 -0.848977 -0.30672 -5.40966 17.2491 0.296284 11.4601 0.143823 0.0686082 0.0975182 7.6343 -1497.57 33.5178 -526.331 13.2856 24.6582 12.0405 -193.658 -997.232 1.36252 -323.454 1.66162 12.7767 0.952755 -101.749 -709.725 -2047.5 0.287431 -0.0198202 1.89077 2.46853 -0.709185 -2.48837 5.08005 0.476216 1.58653 0.179785 0.93503 -1.0332 0.255864 -0.302882 0.110577 -0.173695 -70.8015 6.94089 -23.339 3.04031 -14.6923 92.8546 0.708212 30.6232 0.218442 18.1312 50.3124 0.646776 16.5982 0.553418 9.80674 67.6052 4.31001 21.621 1.41068 1.67302 1.38953 6.60953 -35.3516 5.51383 -10.8943 1.78601 2.37538 1.79896 -3.04314 1985.91 -122.374 658.452 -34.9483 -51.1846 -40.2499 216.905 2622.12 20.8838 868.503 9.59481 14.7066 5.87168 285.347 800.517 2267.98 0.27282 -0.0355654 1.85293 2.38648 -0.66265 -2.4276 4.88079 0.462927 1.52295 0.174647 0.89722 -1.3562 0.248691 -0.411849 0.107274 -0.239553 -69.1198 6.74726 -22.7861 2.95453 -14.3428 90.0353 0.686438 29.6923 0.20919 17.5789 47.9611 0.628547 15.8185 0.53686 9.34235 65.2171 4.18977 20.8492 1.37131 1.62528 1.35073 6.36813 -41.9598 5.35925 -13.1249 1.73589 2.30441 1.7485 -3.80515 1936.27 -118.957 642.013 -33.9708 -49.7364 -39.1259 211.503 2545.03 20.2664 842.954 9.31671 14.2413 5.69581 276.942 773.805 2177.9 -0.0181981 -0.000816349 -0.124975 0.0421791 -0.150178 0.151128 -0.32442 -0.0781923 -0.141335 0.0763331 -0.107716 -0.0403518 -0.125586 -0.0421519 0.388777 -0.134447 4.66711 -0.423337 1.12973 -0.370295 0.693942 1.58499 -0.767215 0.523016 -0.0824496 0.00249087 10.7441 0.0332904 3.20752 0.56403 1.65014 -4.32984 -0.700037 -1.74066 -0.278103 0.673755 -0.250515 -0.774113 -1.36099 -2.70916 -1.07299 -0.948605 8.3858 -0.899062 -0.762665 -130.789 7.42896 -35.7261 1.72032 6.5497 2.54861 -6.78499 44.7434 -14.322 14.8254 -5.48399 -1.37233 -4.68267 4.97038 -51.3439 -154.545 -0.0178915 -0.00126335 -0.121135 0.0406103 -0.145272 0.146757 -0.317226 -0.0760497 -0.138028 0.07423 -0.105106 -0.049369 -0.122139 -0.0443736 0.378087 -0.132788 4.53127 -0.411789 1.09614 -0.360185 0.673313 1.53372 -0.746202 0.506066 -0.0802778 0.000863123 10.421 0.0323625 3.11006 0.548493 1.59918 -4.22616 -0.680854 -1.69795 -0.270479 0.655191 -0.243649 -0.754566 -1.54201 -2.63481 -1.11642 -0.92257 8.15522 -0.874389 -0.766078 -127.053 7.22641 -34.6968 1.67355 6.37094 2.4791 -6.58248 43.3686 -13.9297 14.3695 -5.33372 -1.33639 -4.55443 4.81755 -50.069 -151.099 -0.0253003 -0.00139299 -0.172898 0.057894 -0.20557 0.207335 -0.450912 0.0321588 -0.111281 0.0584985 -0.0361956 -0.066525 0.173471 0.0637374 0.242119 0.106193 6.45724 -0.484549 2.22606 -0.10824 1.47479 2.17598 0.423378 0.597626 0.271975 0.583911 14.7086 -1.08424 4.76149 -0.72698 3.26706 -6.01752 0.279021 -1.66212 0.126035 0.513335 0.111468 -0.3192 -2.22182 3.74155 1.11222 1.3283 5.22206 1.22299 1.60062 -180.96 8.38788 -61.8208 2.72303 1.51051 2.79867 -21.3361 61.4314 8.15106 18.087 3.66809 5.37071 3.00896 4.45056 -71.3534 -215.571 -0.0248474 -0.00194266 -0.167638 0.0557899 -0.198946 0.201363 -0.440676 0.0312678 -0.108945 0.056884 -0.0356385 -0.0773793 0.168699 0.0577529 0.235457 0.100726 6.2703 -0.471341 2.1617 -0.105347 1.43231 2.10653 0.411661 0.577974 0.264384 0.565914 14.2695 -1.05446 4.61898 -0.707053 3.17026 -5.87132 0.271289 -1.62286 0.12255 0.499167 0.108383 -0.312588 -2.43434 3.63863 0.990344 1.29177 5.07837 1.18935 1.52612 -175.81 8.15938 -60.0625 2.64884 1.47052 2.72242 -20.7297 59.5613 7.92552 17.5292 3.56678 5.22093 2.92576 4.3079 -69.5631 -210.65 -0.0993469 -0.134552 -0.576133 1.02151 0.810361 -0.399482 -1.79758 0.0608395 -0.591355 0.056411 -0.384295 -5.98885 0.0880737 -2.14054 0.0927777 -1.44704 21.3948 0.361807 7.41639 0.322322 4.33814 38.3402 -0.206214 12.3748 0.19315 7.34367 -58.559 0.971356 -18.5775 1.77608 -10.6114 -24.1087 0.513091 -7.97942 0.177608 0.474385 0.160388 -2.61675 -195.76 1.87276 -68.3956 0.626213 1.9512 0.587191 -24.8512 -598.435 -8.95914 -205.21 -4.25088 -7.71088 -3.56793 -72.1991 1081.89 -0.775748 353.265 -0.74043 8.00198 -0.880935 112.698 -286.58 -1324.22 -0.103555 -0.147689 -0.545718 0.97874 0.816048 -0.396365 -1.80986 0.0589573 -0.595762 0.0546555 -0.38626 -6.18742 0.0855062 -2.20293 0.0899553 -1.48027 20.5344 0.348849 7.1212 0.31115 4.16293 37.0098 -0.20294 11.9423 0.184484 7.08598 -57.9513 0.944192 -18.4016 1.72588 -10.5212 -23.9945 0.497121 -7.94379 0.172098 0.459524 0.155345 -2.60664 -198.214 1.81812 -69.1308 0.607925 1.89169 0.569991 -25.0423 -576.899 -8.65661 -197.864 -4.1162 -7.45574 -3.45114 -69.6389 1046.95 -0.79949 341.816 -0.735038 7.71885 -0.871741 109.018 -283.58 -1316.53 0.0956139 0.130631 0.534305 -1.0082 -0.536719 0.30346 1.73106 -0.0758351 0.531969 -0.0875117 0.30305 5.81879 -0.0859318 1.82964 -0.261671 1.08408 -19.8322 -1.32133 -6.87916 -0.801016 -3.83732 -37.8397 1.15855 -12.579 0.112484 -7.66676 38.9538 -1.28386 12.2004 -1.89598 6.63927 23.221 -0.647408 7.35225 -0.199322 -0.751846 -0.200773 2.19831 190.248 -1.8273 61.0738 -0.597689 -5.59572 -0.578786 18.8655 554.638 26.7287 190.276 8.21637 16.5325 9.03365 67.2335 -1067.76 18.7538 -355.539 6.71985 -2.18821 7.03397 -118.169 276.054 1279.76 0.0998904 0.143794 0.505112 -0.965873 -0.549788 0.302943 1.74486 -0.0735419 0.537906 -0.0849027 0.307186 6.02025 -0.0834239 1.89998 -0.254209 1.12692 -19.0161 -1.28202 -6.59918 -0.776703 -3.67615 -36.5244 1.12909 -12.1414 0.112735 -7.40046 38.8798 -1.24811 12.198 -1.84249 6.6573 23.1285 -0.627757 7.33295 -0.193218 -0.72937 -0.194624 2.19939 192.815 -1.77393 61.9973 -0.58019 -5.4361 -0.561822 19.2167 534.331 25.9382 183.348 7.97282 16.0352 8.76677 64.8126 -1033.23 18.2833 -344.036 6.55009 -2.06514 6.85564 -114.342 273.319 1273.15 0.0858509 0.11811 0.457772 -0.94401 -0.0809967 0.0834951 1.55546 -0.0471497 0.437421 -0.0417216 0.230656 5.26669 -0.0379514 1.49475 -0.0911638 0.762549 -16.9807 -0.949069 -6.09145 -0.686625 -3.38979 -35.4306 2.41425 -11.8101 1.07369 -7.14335 6.27457 -1.04259 0.761383 -1.02282 -0.450764 20.8704 -0.3951 6.24733 -0.117049 -0.34742 -0.120031 1.61198 172.256 -0.794809 51.8196 -0.270712 -1.92235 -0.232634 13.5519 474.79 19.4782 166.647 6.07602 14.1691 6.74496 61.1172 -999.782 42.6004 -333.506 14.0382 16.1905 14.405 -111.234 248.14 1153.48 0.0899467 0.130527 0.431625 -0.904396 -0.104778 0.088513 1.5701 -0.0456583 0.444619 -0.040384 0.23597 5.45982 -0.0367714 1.56645 -0.0884048 0.809506 -16.2606 -0.920186 -5.83903 -0.665604 -3.24454 -34.1995 2.35014 -11.3996 1.04731 -6.89505 7.03369 -1.0135 1.05165 -0.993416 -0.250955 20.8071 -0.382503 6.2465 -0.113246 -0.336175 -0.116141 1.62517 174.811 -0.770009 52.8282 -0.262268 -1.86405 -0.225251 13.9926 457.006 18.8906 160.479 5.89244 13.7396 6.54218 58.9016 -967.46 41.4718 -322.721 13.6664 15.8045 14.0232 -107.635 245.857 1148.48 -0.00407914 -0.0115146 0.0190481 0.0129808 -0.126193 0.0504768 -0.0752587 -0.060709 -0.0297981 -0.0626668 -0.0207835 -0.512857 -0.099036 -0.191057 -0.107256 -0.122616 -0.72401 1.462 -0.224336 1.25267 -0.107037 0.476714 -1.4139 0.15354 -1.54938 0.0738892 8.99563 -0.0246423 3.18947 -0.00153464 2.03196 -1.01569 -0.540864 -0.380998 -0.172941 -0.55824 -0.185404 -0.154831 -16.7676 -2.13859 -6.02549 -0.690796 -2.31788 -0.721772 -2.29423 20.4079 -27.2451 6.49913 -8.86983 -23.3509 -9.09005 1.97929 13.3529 -26.5932 4.35316 -8.65861 -29.1297 -8.93165 1.37988 -12.1108 -76.8184 -0.00457384 -0.0126706 0.0198003 0.0113385 -0.120281 0.0484025 -0.0785849 -0.0590594 -0.0307859 -0.0609629 -0.0213078 -0.530525 -0.0963277 -0.196409 -0.104333 -0.125631 -0.727954 1.42157 -0.226167 1.21805 -0.108995 0.4394 -1.37526 0.141232 -1.5071 0.0669682 8.66089 -0.0240067 3.07258 -0.00161462 1.95851 -1.03573 -0.526167 -0.386589 -0.168244 -0.543061 -0.180365 -0.15598 -16.992 -2.0801 -6.0886 -0.671909 -2.25471 -0.702033 -2.30762 20.2926 -26.4916 6.46996 -8.62455 -22.7055 -8.83864 1.97531 12.5299 -25.8664 4.08118 -8.42201 -28.3349 -8.68755 1.29095 -12.2043 -77.2175 0.0110609 0.0181044 0.0235617 -0.213251 0.0391419 0.190514 0.202972 0.0341231 0.071087 0.00465863 0.0427991 0.81824 0.090207 0.287668 -0.0609202 0.177677 -0.852706 -0.292281 -0.256148 0.0889167 -0.0529457 -8.00488 0.331438 -2.68482 0.964363 -1.69941 -2.70143 -0.163855 -0.71057 -0.155791 -0.348884 2.7346 0.306517 0.943494 0.115464 0.0445134 0.113915 0.336294 26.8761 1.94957 9.28479 0.673197 -1.30715 0.683948 3.31761 23.6416 5.54729 7.37158 1.20849 -1.59616 1.64222 2.14664 -225.893 5.59365 -75.6646 2.16837 17.2527 1.74711 -25.4872 32.5792 162.043 0.0121587 0.0210082 0.0199677 -0.204422 0.0324187 0.186867 0.209856 0.033228 0.073307 0.00457215 0.0441534 0.869124 0.0877582 0.304253 -0.0591912 0.187542 -0.774211 -0.283641 -0.230641 0.0869414 -0.0401736 -7.72899 0.322815 -2.59236 0.938544 -1.64141 -2.42492 -0.159257 -0.623468 -0.151229 -0.298596 2.77024 0.298474 0.954668 0.112419 0.0436594 0.110913 0.339537 27.7202 1.89664 9.55791 0.654918 -1.27004 0.66537 3.40301 21.963 5.38348 6.8239 1.17168 -1.56104 1.59331 1.97121 -218.632 5.44906 -73.2336 2.11181 16.7914 1.70214 -24.669 32.6688 163.388 -0.000323152 -0.000531686 -0.000698561 0.00620117 -0.000823958 -0.00562213 -0.0059359 -0.034422 -0.00787415 -0.0205643 -0.0061455 -0.0240592 -0.140471 -0.0128994 -0.0951609 -0.0112112 0.025267 0.187893 0.0336735 -0.107046 0.0263086 0.232745 -0.521677 0.200498 -0.520606 0.138414 0.0559329 2.98193 0.0838694 1.51634 0.089313 -0.0799986 -0.306092 -0.0791183 -0.115114 -0.1829 -0.108694 -0.0631145 -0.790555 -3.03015 -0.3689 -1.05571 -2.05288 -1.01459 -0.195426 -0.700401 -3.51379 -0.70582 -0.961089 1.99848 -1.02525 -0.56204 6.56764 -9.80701 4.50598 -3.23526 -9.77921 -3.16963 3.05844 -0.953229 -4.75185 -0.000356541 -0.000619641 -0.000590511 0.00594123 -0.000631009 -0.00551553 -0.00614855 -0.0334775 -0.00778364 -0.0200005 -0.00605295 -0.0256105 -0.136612 -0.0132834 -0.0925478 -0.0113479 0.0229122 0.182712 0.0321913 -0.104118 0.0252444 0.224663 -0.507358 0.194425 -0.506322 0.13427 0.0482959 2.89999 0.0795271 1.47467 0.0856317 -0.0811408 -0.297693 -0.0780631 -0.111955 -0.177886 -0.105711 -0.0617567 -0.816555 -2.94691 -0.374693 -1.02671 -1.99651 -0.986721 -0.195381 -0.650125 -3.4169 -0.676019 -0.934573 1.94383 -0.996967 -0.543085 6.35541 -9.53782 4.37155 -3.14645 -9.51089 -3.08263 2.97085 -0.956731 -4.79612 0.20018 -0.0693457 0.928583 0.777895 0.945462 -1.25064 3.55595 -0.0173998 1.19951 0.058841 0.825552 -3.00987 -0.100167 -0.790656 0.0993477 -0.213231 -34.7195 0.797953 -12.1671 1.02034 -6.65132 29.2897 2.0553 9.1668 1.02829 5.43839 -67.7798 0.313757 -22.5417 0.760176 -13.4396 47.4029 -0.100767 15.9521 -0.0570435 0.575698 -0.0219309 5.38796 -97.5836 -2.17394 -27.9562 -0.706379 2.11843 -0.686931 -6.32336 973.362 -11.3205 336.223 -3.0781 -16.3104 -3.75842 119.977 827.384 41.094 264.765 12.5921 22.7125 14.1069 81.0859 561.778 1415.26 0.193993 -0.0691055 0.904511 0.755067 0.922249 -1.21705 3.45215 -0.0169425 1.1645 0.0572039 0.80163 -2.96309 -0.0974295 -0.780921 0.0965909 -0.214592 -33.7925 0.77573 -11.8418 0.992077 -6.47411 28.4575 1.99859 8.90578 0.999702 5.28343 -66.0165 0.305089 -21.9554 0.739151 -13.0902 46.0462 -0.0981838 15.4956 -0.0555385 0.559699 -0.0213912 5.2338 -95.6772 -2.11452 -27.4467 -0.687077 2.05964 -0.668162 -6.23606 947.121 -11.0039 327.154 -2.99175 -15.8579 -3.6533 116.737 804.134 39.9604 257.318 12.2447 22.0822 13.7178 78.8003 545.86 1373.54 0.34108 -0.143064 1.69221 1.63514 0.131445 -1.63653 6.0492 0.160981 1.98896 0.0657903 1.21264 -6.26002 -0.0259268 -2.10088 -0.137074 -1.39897 -63.3125 2.91266 -21.5271 2.00541 -11.9269 61.5291 1.5203 19.3342 0.624866 11.4842 -9.65907 -0.367619 -3.78082 -1.32882 -3.00097 80.5963 1.52262 26.6639 0.47389 0.674227 0.491091 8.70485 -203.499 -0.587074 -68.1707 -0.211225 -3.00827 -0.225885 -22.8842 1775.35 -47.8773 600.911 -15.6318 -32.4448 -16.3386 206.316 1737.73 33.6363 557.533 9.0862 18.7909 11.1928 171.493 954.901 2312.98 0.32839 -0.147185 1.65269 1.58318 0.141204 -1.59532 5.85349 0.156457 1.92443 0.0638843 1.17333 -6.26171 -0.025285 -2.10114 -0.133439 -1.39545 -61.7032 2.83118 -20.9793 1.9492 -11.626 59.706 1.47738 18.7587 0.60609 11.1419 -9.87259 -0.357744 -3.83692 -1.29297 -3.01487 78.1195 1.47989 25.8434 0.460567 0.654828 0.477294 8.43611 -201.654 -0.572465 -67.5482 -0.205939 -2.92844 -0.220188 -22.6734 1729.01 -46.5348 585.217 -15.1937 -31.5326 -15.8807 200.923 1687.49 32.6905 541.38 8.82938 18.2443 10.8781 166.502 926.332 2235.7 0.269289 -0.0913717 1.25984 1.10089 0.738608 -1.39702 4.78294 0.206936 1.56704 0.139613 0.943703 -3.97025 0.116385 -1.50578 0.100509 -0.985115 -47.108 2.84407 -15.6427 2.24651 -8.52005 41.4492 2.01131 12.6485 1.55533 7.57982 -52.9895 0.400375 -17.9367 0.358567 -11.3944 63.7564 1.91209 21.0433 0.66605 1.31188 0.643846 6.8405 -128.767 2.49297 -46.8757 0.862695 2.1356 0.836067 -18.2947 1320.7 -48.2757 440.023 -14.4247 -38.2403 -15.9766 146.68 1170.85 41.2544 368.575 13.0052 34.0275 13.6995 108.41 755.568 1909.47 0.260821 -0.0914541 1.22747 1.06837 0.722619 -1.35984 4.64202 0.201218 1.5208 0.135746 0.915844 -3.91709 0.113164 -1.48307 0.0977049 -0.969291 -45.8556 2.76546 -15.227 2.18442 -8.29458 40.2677 1.95568 12.2867 1.51207 7.36293 -51.6877 0.389301 -17.4954 0.348499 -11.1123 61.9202 1.85926 20.4368 0.647652 1.27555 0.626057 6.64303 -126.435 2.42398 -45.9904 0.838824 2.07601 0.812931 -17.9267 1285.2 -46.9406 428.196 -14.0256 -37.1829 -15.5348 142.739 1137.88 40.1139 358.179 12.6456 33.0828 13.3208 105.341 734.057 1852.58 5.8162e-05 0.00017924 -0.000959673 -0.00189377 0.0166555 -0.00786286 0.00110861 0.0389779 0.00170157 0.0452341 0.00039438 0.00817145 0.0678481 0.00754537 0.0823034 -0.00591362 0.0361972 -1.15462 -0.0247276 -1.02225 -0.055582 -0.0710042 1.1281 -0.0222218 1.5009 0.0215862 -1.19193 -0.482431 -0.888103 -0.531386 -0.742161 0.0151139 0.346517 0.0168876 0.11113 0.402132 0.119608 0.0130958 0.269128 1.46356 0.193756 0.472068 1.77541 0.495636 0.131915 -1.01773 21.5731 0.347628 6.94213 19.1005 7.20197 0.575908 -2.00291 21.2423 -0.64089 6.9353 28.2616 7.12768 -0.195621 0.181106 1.19626 7.31012e-05 0.000214443 -0.000968068 -0.00180669 0.0161312 -0.00762808 0.00122516 0.0379074 0.00170406 0.0439917 0.000413396 0.0088125 0.0659842 0.00762697 0.0800427 -0.00557715 0.0358523 -1.12288 -0.0238303 -0.99416 -0.0539213 -0.0683933 1.09711 -0.0213907 1.45966 0.0211264 -1.15679 -0.469174 -0.862904 -0.516781 -0.721289 0.0160055 0.337 0.0168613 0.108078 0.391087 0.116323 0.0128833 0.280404 1.42336 0.194664 0.4591 1.72664 0.48202 0.130374 -1.00191 20.9803 0.334004 6.75134 18.5756 7.00404 0.55871 -1.93545 20.6587 -0.619128 6.74478 27.4852 6.93187 -0.188856 0.187748 1.23179 0.00201727 0.00663326 -0.0379744 -0.0711378 0.651673 -0.312837 0.038971 0.0169852 0.0112242 -0.0145973 0.00278817 0.304452 0.0564225 0.0954302 -0.117193 0.044427 1.43302 -0.238803 0.504386 0.212798 0.357498 -2.66584 -0.377229 -0.877554 1.01083 -0.576783 -46.6332 -0.0111303 -15.5383 -0.76916 -9.46684 0.533459 0.151631 0.162416 0.0582508 -0.129142 0.056601 0.0439585 10.048 1.21848 3.22035 0.420454 -2.52531 0.419807 0.994527 -40.2977 4.31306 -13.9597 0.814286 -4.09153 1.03252 -4.97896 -75.1861 -7.32096 -24.8722 -2.55017 18.7362 -2.60589 -8.17284 6.40481 43.6373 0.0026509 0.00812301 -0.0383795 -0.0677232 0.630991 -0.30346 0.0440257 0.0165395 0.0129674 -0.0141758 0.00395543 0.332153 0.0548869 0.104847 -0.113946 0.0504559 1.42071 -0.231942 0.499606 0.207181 0.353239 -2.5651 -0.366627 -0.844255 0.983389 -0.555381 -45.2524 -0.0107774 -15.0781 -0.747887 -9.18671 0.573255 0.147651 0.176191 0.0567128 -0.125412 0.055109 0.0488876 10.5499 1.18532 3.39155 0.409009 -2.45534 0.408378 1.054 -39.6963 4.18895 -13.7458 0.790137 -3.9834 1.00229 -4.8994 -72.6023 -7.11533 -24.0158 -2.47861 18.2277 -2.5328 -7.89034 6.7129 45.2884 0.00127403 0.00401998 -0.0221794 -0.0430464 0.383924 -0.182299 0.0245227 -0.0171024 0.00382721 -0.01475 -0.00155934 0.184445 -0.0888938 0.0443333 -0.0883261 0.0144433 0.837228 0.157657 0.310009 -0.041043 0.244161 -1.61317 0.605477 -0.552316 0.0537501 -0.381299 -27.4726 0.822625 -9.09087 0.484126 -5.51859 0.335314 -0.151633 0.0733138 -0.0566207 -0.130731 -0.0526162 -0.0017802 6.08674 -1.91664 1.65998 -0.66853 -1.90366 -0.629099 0.30587 -23.5459 -3.03365 -8.44301 -0.887987 0.699872 -0.889351 -3.21767 -45.4975 11.2737 -15.4518 3.84389 0.829063 3.60896 -5.35185 4.02372 26.8568 0.00165426 0.00491711 -0.0224429 -0.0409838 0.371702 -0.17682 0.0275402 -0.0166198 0.00495834 -0.0143324 -0.000766923 0.201112 -0.0864425 0.0503698 -0.0858828 0.0184152 0.830536 0.153506 0.306962 -0.0397767 0.240805 -1.55228 0.588983 -0.531604 0.0524743 -0.367475 -26.6578 0.800051 -8.82106 0.470907 -5.3549 0.358916 -0.147355 0.0822895 -0.0550272 -0.12703 -0.0511324 0.00196692 6.38832 -1.86379 1.77085 -0.650096 -1.851 -0.61175 0.349771 -23.2037 -2.95367 -8.31327 -0.864658 0.678052 -0.866037 -3.16375 -43.9352 10.9666 -14.923 3.73917 0.810069 3.5107 -5.16988 4.20487 27.8365 -0.21804 -0.0917971 -1.49637 -0.403705 1.05947 0.977688 -3.88274 0.275394 -1.44725 0.201996 -0.921626 -3.99648 0.220555 -1.63358 0.136212 -0.970446 55.8997 3.52353 17.1185 1.68111 9.11248 -15.2353 1.81893 -5.07887 1.76247 -2.68573 -75.9969 0.702682 -25.0949 -0.920764 -15.1939 -51.8016 2.38914 -18.6547 0.791224 1.73807 0.820619 -7.15738 -129.701 4.73985 -49.7552 1.55674 2.90546 1.60795 -20.8745 -1566.69 -71.623 -495.002 -24.0752 -35.8514 -22.4825 -147.336 -430.7 33.0179 -143.681 11.2096 31.4528 11.5208 -47.9685 -614.158 -2125.3 -0.213415 -0.0925888 -1.45238 -0.395506 1.03587 0.949277 -3.7882 0.267785 -1.41155 0.196405 -0.898768 -3.95816 0.214466 -1.61255 0.132416 -0.95815 54.3101 3.42612 16.6302 1.63447 8.85107 -14.8712 1.76848 -4.95753 1.71338 -2.62294 -74.1059 0.683281 -24.4712 -0.895739 -14.8161 -50.4862 2.32312 -18.1783 0.76936 1.68995 0.797946 -6.97288 -127.679 4.60899 -48.9028 1.51375 2.82447 1.56356 -20.473 -1522.64 -69.644 -481.065 -23.4101 -34.8578 -21.8611 -143.174 -419.893 32.1018 -140.076 10.8987 30.5761 11.2013 -46.7653 -598.242 -2072.55 -0.161382 -0.0842646 -1.00344 -0.0767755 -0.127871 0.905279 -2.88128 0.185753 -0.954785 0.0868903 -0.59345 -3.70609 0.102142 -1.10362 0.0355261 -0.704991 37.4506 3.4559 11.6115 1.66508 6.10388 -2.94615 -0.289997 -1.23109 0.405092 -0.990442 8.96498 0.621127 3.09793 -0.0566363 1.60689 -38.4737 1.60737 -12.7948 0.495678 0.729569 0.532585 -4.26132 -120.678 2.18672 -37.4027 0.701631 0.735682 0.708296 -10.6736 -1049.29 -68.4491 -334.19 -22.4618 -34.0851 -22.0125 -101.535 -83.7453 -5.70627 -32.6268 -2.02755 7.28723 -1.98147 -14.1288 -456.339 -1639.11 -0.159616 -0.0884247 -0.970262 -0.0803202 -0.113605 0.877382 -2.82583 0.180568 -0.936496 0.0844238 -0.581961 -3.74394 0.0992789 -1.11992 0.0344449 -0.713697 36.3168 3.35979 11.2573 1.61844 5.91462 -2.9717 -0.282949 -1.23284 0.392669 -0.984737 8.33351 0.603878 2.88415 -0.0556173 1.48525 -37.6274 1.56249 -12.5138 0.481816 0.70882 0.517706 -4.168 -120.375 2.12541 -37.3807 0.681936 0.713202 0.688425 -10.7165 -1018.5 -66.5467 -324.351 -21.8378 -33.1319 -21.4004 -98.5235 -83.4502 -5.56682 -32.4004 -1.97759 7.06267 -1.9328 -13.965 -445.675 -1605.11 0.149483 0.0776113 0.927877 0.0566289 0.256139 -0.916919 2.669 -0.16823 0.860431 -0.0369035 0.505305 3.41482 -0.0473411 0.891112 0.113637 0.542276 -34.6295 -3.26271 -10.6494 -1.62007 -5.60937 2.18399 0.652714 1.17635 -0.579968 1.09787 -18.1653 -0.71656 -5.24723 -0.239038 -3.07625 35.6399 -1.45483 11.6389 -0.449171 -0.28836 -0.489917 3.71532 111.208 -1.00592 31.755 -0.322397 2.47946 -0.32574 7.02726 970.244 64.5474 307.379 20.9671 33.0202 20.5873 92.0929 62.1818 12.4758 29.1878 3.65574 -10.6685 3.50388 15.3685 422.732 1516.98 0.147884 0.0815667 0.897107 0.0603888 0.238992 -0.888883 2.61797 -0.163532 0.844259 -0.0358152 0.49595 3.45232 -0.045987 0.91046 0.110613 0.553772 -33.5794 -3.17197 -10.3237 -1.57471 -5.43498 2.22411 0.635644 1.17748 -0.562818 1.08793 -17.3041 -0.696701 -4.98209 -0.231965 -2.91887 34.8589 -1.41418 11.3855 -0.436601 -0.279776 -0.476225 3.63558 110.985 -0.977133 31.828 -0.313147 2.41346 -0.316405 7.15021 941.743 62.7535 298.316 20.3845 32.0972 20.0149 89.3541 62.3591 12.1493 29.0158 3.5607 -10.3525 3.41303 15.1572 412.879 1485.68 -0.0201259 -0.0172116 -0.155005 0.31336 -0.0959498 0.0510082 -0.363473 -0.0974976 -0.145407 -0.13057 -0.0785049 -0.775797 -0.123053 -0.359612 -0.211219 -0.263574 5.76835 0.511739 1.89845 0.639808 1.04258 11.779 1.77608 4.02587 1.44885 2.35509 6.78178 0.647157 1.91485 0.164856 1.21529 -4.87183 -0.872319 -1.84211 -0.27506 -1.16618 -0.306139 -0.760899 -25.4605 -2.65787 -10.6697 -0.864584 -4.5627 -0.915261 -5.00539 -161.461 -10.157 -53.4766 -3.45763 -12.4124 -3.4596 -17.6045 332.551 34.4092 112.807 11.0866 28.6321 11.4246 38.918 -57.8939 -233.058 -0.0208266 -0.0197809 -0.14811 0.302094 -0.0882617 0.0481863 -0.364632 -0.0948567 -0.145144 -0.127019 -0.0786111 -0.820104 -0.119698 -0.371635 -0.205465 -0.269523 5.5606 0.497133 1.82977 0.62181 1.00381 11.4053 1.72685 3.89853 1.40843 2.28027 6.41449 0.62929 1.80179 0.160074 1.14549 -4.83705 -0.848688 -1.82467 -0.267616 -1.13447 -0.297842 -0.751159 -26.1764 -2.58541 -10.8491 -0.841024 -4.43839 -0.890305 -5.02579 -156.104 -9.86772 -51.6985 -3.35939 -12.0635 -3.36115 -17.0166 322.471 33.4556 109.393 10.7793 27.8339 11.108 37.7433 -57.1839 -231.84 -0.0218958 -0.0187539 -0.168987 0.341584 -0.103715 0.0543688 -0.395441 -0.0438996 -0.149779 0.0139632 -0.0556207 -0.845273 -0.107152 -0.324746 0.157883 -0.136061 6.28873 0.141011 2.04982 -0.19651 0.997468 12.84 -0.633547 4.4636 -0.104638 2.48614 7.32996 -0.000997114 2.48842 0.447554 1.52955 -5.30032 -0.396345 -1.9293 -0.150114 0.11818 -0.149184 -0.75575 -27.7401 -2.3152 -10.1783 -0.806127 3.39849 -0.812454 -4.03776 -176.028 -3.28256 -57.9292 -0.656165 3.17521 -0.955202 -18.8338 362.505 -10.8904 124.383 -3.98817 -0.507182 -3.68691 43.8717 -62.9858 -253.655 -0.0226587 -0.0215495 -0.161475 0.329308 -0.0953676 0.0513292 -0.396705 -0.0427348 -0.149726 0.0135391 -0.0565556 -0.893466 -0.104237 -0.339662 0.153491 -0.146678 6.06234 0.136543 1.97552 -0.191566 0.959044 12.4327 -0.61661 4.32277 -0.102423 2.40684 6.93163 -0.00106284 2.35426 0.434982 1.4479 -5.26251 -0.385823 -1.91241 -0.146114 0.114573 -0.14521 -0.747136 -28.5184 -2.25221 -10.4129 -0.78419 3.30395 -0.79034 -4.09868 -170.189 -3.18128 -56.0015 -0.63462 3.09647 -0.925268 -18.2029 351.519 -10.6001 120.622 -3.88152 -0.505688 -3.58856 42.5515 -62.2137 -252.329 -0.0416214 -0.0298238 -0.365323 -0.279274 0.397425 0.384012 -0.737254 -0.159956 -0.228946 -0.0779886 -0.114016 -1.27048 -0.463834 -0.416493 -0.201972 -0.218677 13.6661 -0.503629 4.82258 -0.664658 3.26917 -10.508 -3.83228 -4.0087 -3.16458 -2.45083 -28.4256 -4.44428 -9.52461 -2.58208 -5.54009 -9.81867 -1.4331 -3.12866 -0.526681 -0.704169 -0.492624 -0.935922 -40.9331 -10.0107 -13.4996 -3.46236 -4.36685 -3.37955 -4.39343 -383.193 7.99731 -132.989 2.55714 11.335 2.75259 -47.7 -296.765 -73.0356 -108.526 -24.2171 -60.8044 -23.7954 -42.6352 -116.307 -442.161 -0.0398688 -0.0275266 -0.356566 -0.27031 0.384051 0.37415 -0.711583 -0.155542 -0.220842 -0.0758277 -0.109784 -1.20369 -0.451076 -0.39441 -0.196399 -0.206261 13.3145 -0.489526 4.6981 -0.646192 3.18426 -10.195 -3.72677 -3.89044 -3.07733 -2.37859 -27.5566 -4.32213 -9.23354 -2.51101 -5.37018 -9.50076 -1.39355 -3.02658 -0.512154 -0.684661 -0.479032 -0.904782 -39.1209 -9.73534 -12.8992 -3.36713 -4.24634 -3.2866 -4.19601 -373.111 7.77263 -129.484 2.48531 11.0197 2.67531 -46.4399 -288.153 -71.0249 -105.391 -23.5504 -59.1282 -23.1402 -41.4126 -112.683 -427.493 0.236103 -0.155093 0.903434 0.983334 1.14712 -1.18613 4.19144 -0.192903 1.6067 -0.0990369 1.12878 -6.72802 -0.0915502 -1.90687 -0.110548 -0.901016 -33.7938 -0.583274 -10.7206 0.0716347 -5.90206 37.0142 3.79274 12.7562 2.4705 7.50799 -82.278 0.159977 -27.1571 0.0633573 -16.2876 55.8625 -1.65133 20.5131 -0.624587 -0.818414 -0.567746 8.12146 -218.092 -2.00444 -65.487 -0.593242 -2.43948 -0.680826 -17.0877 947.544 14.397 306.335 2.79059 1.34628 4.40011 95.6424 1045.49 74.4465 356.629 26.4848 50.7575 26.2373 124.378 661.963 1415.62 0.228218 -0.154225 0.88155 0.953352 1.12124 -1.15513 4.06384 -0.187645 1.55839 -0.0963571 1.09524 -6.61635 -0.0890644 -1.8789 -0.107566 -0.89097 -32.9202 -0.567855 -10.4444 0.0691997 -5.75118 35.9414 3.68805 12.3871 2.40194 7.29042 -80.2191 0.155486 -26.4784 0.061335 -15.8807 54.2171 -1.60634 19.9125 -0.607552 -0.796294 -0.552274 7.88586 -213.678 -1.95 -64.2146 -0.577159 -2.37364 -0.662334 -16.7943 922.535 14.0128 298.262 2.71752 1.31801 4.28299 93.1307 1015.71 72.3919 346.479 25.7541 49.3501 25.5134 120.843 642.792 1370.94 -0.303343 0.197504 -1.17038 -1.30366 -1.06454 1.30643 -5.38426 -0.00741201 -1.84341 -0.121334 -1.16906 8.5733 -0.0957988 2.8608 -0.127715 1.82289 43.7825 -1.42089 14.6514 -1.55601 8.17418 -49.0693 -4.08717 -17.3063 -3.25516 -10.1222 76.4053 0.171075 25.7834 0.0185445 15.8553 -71.7564 -0.147453 -24.3891 0.0492146 -1.15823 -0.0202645 -8.45314 277.966 -2.02864 92.7632 -0.705389 -2.68492 -0.669758 30.9407 -1227.65 22.0219 -411.133 9.30044 25.5992 7.76708 -137.772 -1385.96 -80.972 -480.221 -29.5956 -66.9126 -28.2212 -172.275 -850.281 -1823.58 -0.293021 0.196899 -1.14239 -1.26363 -1.0433 1.27278 -5.21866 -0.00714806 -1.78684 -0.117941 -1.13335 8.44173 -0.0931243 2.81691 -0.124128 1.79371 42.6575 -1.38098 14.275 -1.51259 7.96562 -47.6417 -3.97418 -16.8043 -3.16476 -9.82807 74.5927 0.16651 25.1708 0.018435 15.4773 -69.6277 -0.142866 -23.6664 0.0480429 -1.12588 -0.0195256 -8.20318 272.572 -1.97199 90.9632 -0.685697 -2.60946 -0.65105 30.3408 -1195.38 21.4007 -400.326 9.03977 24.8834 7.54829 -134.152 -1346.39 -78.7342 -466.527 -28.7781 -65.0559 -27.4414 -167.375 -825.522 -1765.25 0.401914 -0.293904 1.64575 1.9853 0.523012 -1.55248 7.12441 -0.0248228 2.36568 0.0775732 1.49865 -12.805 0.0884361 -4.56291 -0.063682 -2.98268 -61.6045 1.73076 -20.6767 2.01987 -11.652 74.6912 6.00392 25.8629 4.11036 14.9198 -37.813 1.74653 -12.9694 1.31533 -9.00586 94.9053 -0.112885 31.6039 -0.188382 0.794804 -0.0707652 10.544 -415.671 1.85096 -144.975 0.629305 -1.47855 0.656019 -52.6145 1727.74 -25.9642 579.755 -12.1376 -32.8484 -9.29979 195.159 2109.33 119.155 721.822 42.6689 85.9412 41.5294 253.198 1124.34 2293.09 0.386139 -0.297311 1.61048 1.92073 0.527708 -1.51518 6.88659 -0.0242843 2.28659 0.0753016 1.44893 -12.7008 0.0859055 -4.52021 -0.0621185 -2.95052 -60.0977 1.68115 -20.171 1.96279 -11.37 72.4501 5.83732 25.0891 3.99513 14.4718 -37.4569 1.69822 -12.8412 1.27824 -8.89581 91.9236 -0.11106 30.6103 -0.183636 0.771719 -0.0692545 10.2121 -409.592 1.79793 -142.775 0.611276 -1.44195 0.637267 -51.7649 1683.74 -25.2124 564.991 -11.7919 -31.9163 -9.03147 190.19 2047.82 115.85 700.8 41.4863 83.5367 40.3781 245.843 1090.12 2210.51 0.0239748 0.0404048 0.0455647 -0.438833 0.0547126 0.405946 0.439918 0.0731151 0.157654 0.0821288 0.0920807 1.82356 0.0996518 0.672194 0.146297 0.416567 -1.6426 -1.2797 -0.476185 -1.14242 -0.130042 -16.4697 -1.03957 -5.48188 -0.119055 -3.31913 -3.6976 -1.63672 -1.23065 -0.0100742 -0.541501 5.92679 0.656849 2.07671 0.205637 0.736813 0.22422 0.759385 59.8707 2.15789 21.3542 0.69449 3.17115 0.729021 8.04638 45.4801 24.078 13.8573 8.16966 21.4746 8.14201 3.75467 -464.735 -20.9157 -154.875 -7.21371 -4.11692 -6.97442 -51.5791 70.6092 355.156 0.0263478 0.0466512 0.0379393 -0.420352 0.0409934 0.398226 0.454782 0.0711981 0.162349 0.079962 0.0950235 1.93214 0.0969782 0.706693 0.142396 0.437019 -1.47837 -1.24322 -0.423154 -1.11002 -0.10199 -15.8961 -1.00996 -5.29083 -0.114316 -3.20349 -3.15845 -1.59154 -1.05067 -0.00918708 -0.438587 6.00353 0.639619 2.09989 0.200262 0.717366 0.218337 0.765521 61.6486 2.09999 21.91 0.675881 3.0866 0.709455 8.20718 42.0048 23.3918 12.73 7.93738 20.8656 7.9101 3.39963 -449.687 -20.3213 -149.859 -7.00896 -3.97615 -6.77622 -49.907 70.799 357.937 -0.00427541 -0.0118243 0.0171217 0.0441001 -0.251033 0.107863 -0.0791669 -0.0265425 -0.0277087 0.0139446 -0.00949568 -0.528683 -0.0828583 -0.178307 0.124432 -0.0670544 -0.653858 0.274469 -0.184792 -0.246851 -0.142713 1.64711 0.527744 0.534943 -0.74144 0.309389 17.9319 0.024077 6.31524 0.125696 3.97294 -1.06966 -0.237203 -0.368865 -0.0920182 0.122743 -0.0878653 -0.130779 -17.3063 -1.7897 -5.81631 -0.619608 2.67965 -0.615575 -1.97431 18.4587 -5.0601 5.54611 -0.898134 4.66605 -1.21029 1.43674 46.402 10.073 15.2133 3.52647 -13.7786 3.50275 4.90989 -12.7616 -80.0824 -0.00485762 -0.0131972 0.0181221 0.0414059 -0.241316 0.104107 -0.0832116 -0.0258345 -0.0290305 0.0135407 -0.0104978 -0.550778 -0.0805965 -0.185632 0.120986 -0.0725733 -0.663379 0.266623 -0.188933 -0.240302 -0.144441 1.57393 0.513002 0.510917 -0.721406 0.295248 17.3382 0.0233676 6.10799 0.122102 3.84346 -1.09556 -0.230874 -0.377248 -0.0895534 0.119186 -0.0855151 -0.133418 -17.6207 -1.74085 -5.92018 -0.602692 2.60542 -0.598769 -2.00819 18.4652 -4.91538 5.566 -0.871654 4.54221 -1.17514 1.45539 44.6011 9.79171 14.6196 3.42807 -13.4064 3.405 4.71616 -12.9025 -80.776 0.0060488 0.0102816 0.0130743 -0.11128 -0.00628644 0.106504 0.110943 -0.0337924 0.0322861 -0.0300865 0.020236 0.463578 -0.14294 0.138723 -0.152343 0.0849248 -0.473631 0.201735 -0.18479 0.0271971 -0.13469 -4.1767 -0.700849 -1.31896 -0.634201 -0.778549 0.505529 2.87298 0.102958 2.05636 -0.0356562 1.49447 -0.298667 0.457226 -0.116061 -0.265764 -0.104498 0.123797 15.2154 -3.08118 4.73331 -1.07969 -3.2822 -1.01019 1.35386 13.1361 -3.72251 4.89051 -1.07033 -0.47184 -1.08605 2.00562 -117.859 -13.5392 -37.9355 -5.07402 -12.4207 -4.77553 -11.7494 17.8033 89.837 0.00663692 0.0118295 0.0111294 -0.106624 -0.00915306 0.104432 0.1146 -0.032841 0.0336448 -0.0292374 0.0210417 0.490322 -0.138996 0.148091 -0.148127 0.0905276 -0.430984 0.19652 -0.169774 0.0267016 -0.124899 -4.03183 -0.681331 -1.27267 -0.61641 -0.751077 0.600503 2.79409 0.136496 2.00001 -0.012773 1.51302 -0.290257 0.464627 -0.112803 -0.258263 -0.101557 0.127113 15.649 -2.99618 4.88753 -1.0499 -3.19138 -0.982313 1.41167 12.2214 -3.62636 4.5704 -1.04286 -0.463581 -1.05825 1.88785 -114.054 -13.1623 -36.7037 -4.93297 -12.0725 -4.64268 -11.3631 17.844 90.4887 +7 -0.0345752 -0.0584342 -0.0676295 0.633323 -0.0598872 -0.582279 -0.628508 -0.0371772 -0.23122 -0.0761049 -0.136654 -2.65932 -0.0741427 -1.00168 -0.319296 -0.593938 2.4863 0.367746 0.89907 0.316942 0.401461 22.5348 0.847496 7.39651 0.482289 4.50498 4.0286 -4.55915 1.72677 -3.72954 1.00049 -8.3764 -0.33352 -2.98578 -0.107284 -0.679605 -0.113667 -1.12381 -87.8192 -1.61574 -31.7851 -0.51493 -6.95715 -0.564709 -12.2925 -70.3277 -7.16798 -24.826 -2.37698 -6.16415 -2.65132 -9.25181 602.901 16.1657 199.063 5.50569 9.85232 5.43911 65.0372 -98.6842 -510.332 -0.0383122 -0.068377 -0.0556329 0.606661 -0.0387661 -0.572409 -0.65255 -0.0362678 -0.238686 -0.0741979 -0.141263 -2.83705 -0.0722075 -1.05792 -0.310953 -0.627997 2.22469 0.356583 0.809622 0.307437 0.350598 21.7545 0.823656 7.13939 0.46817 4.34875 3.20462 -4.43978 1.44153 -3.63149 0.82995 -8.51036 -0.325342 -3.02553 -0.104669 -0.662554 -0.110877 -1.13381 -90.8527 -1.57356 -32.7309 -0.501515 -6.77534 -0.549933 -12.5635 -64.7102 -6.95087 -22.9095 -2.30479 -5.97961 -2.5719 -8.5822 583.533 15.7121 192.656 5.35139 9.56659 5.28645 62.9358 -99.1819 -515.793 -0.00861166 -0.0146946 -0.0218065 0.159451 0.0418112 -0.155889 -0.156435 0.0577781 -0.0556282 0.0507261 -0.0304758 -0.667786 0.137195 -0.236846 0.111711 -0.129792 0.809419 -0.843931 0.328738 -0.826248 0.160402 5.67426 0.0752842 1.84557 0.0454928 1.1915 -3.15394 -6.15041 -0.93555 -3.75338 -0.605353 -2.08441 0.506056 -0.72611 0.182043 0.44309 0.169503 -0.263658 -22.0425 2.97098 -7.66 1.03974 2.41153 0.965156 -2.76753 -22.9721 16.081 -8.79668 5.45893 15.7539 5.49503 -3.69351 151.816 1.60398 49.8248 0.462554 1.12452 0.382098 16.0346 -24.5543 -127.426 -0.00951819 -0.0171075 -0.0187368 0.152814 0.0454334 -0.153105 -0.162213 0.0561884 -0.0574696 0.0493135 -0.0316772 -0.71061 0.133459 -0.250763 0.108608 -0.138506 0.740115 -0.821352 0.303956 -0.804079 0.146304 5.47911 0.0730313 1.78173 0.0440042 1.15089 -3.2428 -5.98475 -0.968348 -3.6524 -0.623928 -2.11596 0.492131 -0.735863 0.177039 0.430749 0.164839 -0.26638 -22.7654 2.89008 -7.89313 1.01143 2.34454 0.938872 -2.83987 -21.4444 15.6508 -8.25497 5.31288 15.3312 5.34796 -3.49126 146.963 1.55672 48.2277 0.448777 1.08947 0.370462 15.5174 -24.6625 -128.678 -0.00320903 -0.00803328 0.00733277 0.0715072 -0.313171 0.137868 -0.0591841 0.0226251 -0.0165302 -0.00134412 -0.0012094 -0.365109 0.0627522 -0.128659 -0.0723597 -0.0596265 -0.293411 -0.431263 -0.225763 -0.129751 -0.301363 2.54258 0.1692 0.848365 0.86519 0.558567 22.9131 -0.574524 7.68388 -0.373301 4.66355 -0.792385 0.198178 -0.236293 0.069147 -0.0128428 0.0706913 -0.0616971 -12.052 1.3587 -4.17011 0.444427 -1.57329 0.445636 -1.50294 8.53617 8.25932 5.29578 2.45282 2.49329 2.55171 3.35972 68.0086 3.1379 22.7016 1.29683 15.591 1.17138 7.59638 -9.35618 -57.2993 -0.00374677 -0.00935614 0.00849249 0.0682998 -0.302078 0.133342 -0.0630701 0.0219989 -0.0179176 -0.00132848 -0.00228767 -0.3886 0.0610417 -0.136318 -0.0704403 -0.0647141 -0.311419 -0.419736 -0.228344 -0.126357 -0.29854 2.451 0.164498 0.817799 0.841603 0.538866 22.1966 -0.559514 7.44377 -0.363589 4.518 -0.819155 0.192692 -0.246018 0.067234 -0.0126774 0.0687368 -0.0654324 -12.449 1.32167 -4.29863 0.432311 -1.53155 0.433489 -1.54296 8.80091 8.03854 5.31849 2.38738 2.42806 2.48357 3.32466 65.7606 3.05078 21.9511 1.26101 15.166 1.13894 7.34522 -9.5266 -58.3248 -0.172032 -0.0211043 -0.988583 -0.447729 -0.575159 1.20915 -3.02574 0.150587 -1.07137 0.0276934 -0.666502 -0.927716 0.129492 -0.502661 0.038945 -0.364086 37.7728 2.25908 12.6671 0.958584 7.05026 -16.0006 -1.59861 -4.98988 -0.931094 -2.80309 42.1333 0.715727 13.6161 0.566972 8.18435 -39.8943 1.29159 -13.8629 0.436047 0.193001 0.42449 -4.98901 -30.2983 2.80325 -14.2961 0.904854 0.831321 0.912741 -7.56161 -1082.64 -45.3922 -362.969 -15.3234 -20.0185 -14.9123 -121.932 -428.708 -29.2842 -136.873 -8.94018 -17.512 -9.27503 -41.5183 -467.506 -1493.7 -0.167849 -0.0217153 -0.960749 -0.43657 -0.557571 1.17578 -2.94796 0.146496 -1.04375 0.0269269 -0.649293 -0.928213 0.125975 -0.497597 0.0378577 -0.359367 36.7292 2.19773 12.3172 0.932512 6.8551 -15.5844 -1.55538 -4.86047 -0.905969 -2.73063 40.9181 0.6959 13.2226 0.551296 7.94783 -38.8502 1.2565 -13.4996 0.4242 0.18763 0.412957 -4.85795 -30.0328 2.72711 -14.0942 0.880277 0.808102 0.887951 -7.41869 -1052.92 -44.1597 -353.004 -14.9073 -19.4742 -14.5074 -118.585 -417.401 -28.4922 -133.268 -8.69842 -17.0393 -9.02422 -40.4279 -455.162 -1455.2 -0.250888 -0.0216845 -1.5062 -0.841315 0.25614 1.34371 -4.40689 0.0846921 -1.38354 0.0402776 -0.880604 -0.92363 0.0270397 0.0209093 0.220602 0.0125177 57.5785 1.81212 19.5135 0.66348 10.8571 -30.0388 -0.42536 -10.0133 0.00289189 -5.69549 -18.7336 0.811973 -6.08882 0.582119 -3.33324 -58.0794 0.698086 -18.6281 0.279195 0.280695 0.237483 -5.7292 -29.8487 0.583072 -2.82906 0.229146 4.76854 0.154485 3.8781 -1650.57 -38.0177 -557.284 -12.1887 -15.2719 -11.9449 -189.719 -804.587 -8.97477 -268.405 -2.29723 -1.60592 -2.84525 -89.5725 -680.461 -2139.79 -0.243489 -0.0196185 -1.46669 -0.817297 0.246697 1.30805 -4.2822 0.0824095 -1.34429 0.039206 -0.855673 -0.866561 0.0263165 0.0310375 0.214663 0.0186112 56.043 1.76317 18.993 0.645617 10.568 -29.2029 -0.413721 -9.73463 0.00294802 -5.53676 -18.1342 0.790506 -5.89323 0.566732 -3.22451 -56.4592 0.679278 -18.1078 0.271666 0.273263 0.231084 -5.56874 -28.3455 0.567477 -2.52062 0.223005 4.64018 0.150366 3.85049 -1606.32 -36.9904 -542.341 -11.8594 -14.8603 -11.6221 -184.631 -782.394 -8.72956 -261.001 -2.23432 -1.56 -2.76747 -87.1016 -661.614 -2079.32 0.226308 0.0271801 1.32047 0.67193 0.108875 -1.27689 3.97851 -0.0884529 1.36366 0.0789106 0.82391 1.18387 -0.0316696 0.621095 0.262309 0.31121 -50.463 -2.18121 -16.6095 -0.811794 -9.13919 24.0037 0.333736 7.7583 0.530402 4.2679 -7.96604 -0.924637 -2.60581 -0.248081 -1.74566 52.4485 -0.735589 17.8294 -0.277121 0.759656 -0.271267 6.18361 38.5471 -0.682501 17.7633 -0.254925 5.70064 -0.279746 9.29302 1446.45 44.6512 478.954 14.7949 17.785 14.4955 156.91 643.052 7.06214 210.175 1.41043 10.7976 2.25937 67.2638 614.576 1960.4 0.22039 0.0269717 1.28422 0.654155 0.10503 -1.24201 3.87258 -0.0860513 1.32733 0.0767792 0.801963 1.16323 -0.030808 0.608084 0.255214 0.305074 -49.0866 -2.12204 -16.1564 -0.789752 -8.88968 23.361 0.324732 7.55064 0.516076 4.1538 -7.7174 -0.899387 -2.52426 -0.241219 -1.69178 51.0437 -0.715615 17.3517 -0.269597 0.739131 -0.263902 6.01788 37.7506 -0.663931 17.3647 -0.247992 5.54646 -0.272141 9.06886 1407.08 43.4401 465.917 14.3936 17.3022 14.1023 152.639 625.764 6.87146 204.525 1.37244 10.5058 2.19838 65.4564 598.066 1908.15 -0.0113564 -0.00928567 -0.0861926 0.154196 -0.0528045 0.0381587 -0.202832 0.0531851 -0.0863445 0.149713 -0.040516 -0.422129 0.0960732 -0.218098 0.571309 -0.107165 3.27893 -0.18689 1.07229 -0.215749 0.601729 5.49418 -1.58156 1.81992 -1.10437 1.06092 3.81535 2.50488 1.04951 2.14884 0.634625 -2.68791 0.465226 -1.06149 0.151488 1.31223 0.163935 -0.463885 -13.9353 2.08063 -6.32455 0.663517 12.3752 0.734229 -3.24289 -93.8425 3.37935 -30.9401 1.25292 3.97593 1.36265 -10.043 147.06 -27.9932 48.8522 -9.20182 -19.4202 -9.37239 16.1255 -31.5781 -129.379 -0.0117745 -0.0108238 -0.0822786 0.148543 -0.0483459 0.036207 -0.203713 0.0517286 -0.0861368 0.145631 -0.0407088 -0.449476 0.0934581 -0.225136 0.555778 -0.112049 3.15991 -0.182011 1.03312 -0.210044 0.579213 5.31894 -1.53883 1.7618 -1.0746 1.02687 3.60096 2.43635 0.984042 2.09014 0.595155 -2.67112 0.452485 -1.05146 0.147337 1.27646 0.159447 -0.457596 -14.3982 2.02399 -6.43375 0.645451 12.0387 0.71425 -3.24882 -90.723 3.29132 -29.9085 1.22017 3.8709 1.3269 -9.70574 142.604 -27.237 47.3711 -8.95324 -18.8968 -9.11921 15.6358 -31.2149 -128.868 0.0725549 0.0454774 0.62909 0.547937 -0.585938 -0.721667 1.26809 0.277095 0.439281 0.0706656 0.24849 1.92778 0.440928 0.64951 0.0605653 0.37907 -24.077 3.36201 -8.31273 1.30056 -5.60527 19.5416 -0.419979 6.49727 -0.262605 3.82836 42.8368 10.7832 14.3363 5.21452 8.29796 16.6845 2.44831 5.71266 0.852476 0.641979 0.832597 2.00553 62.1972 9.56162 20.8922 3.30794 1.33793 3.20468 7.07389 690.476 -62.8279 236.048 -21.3649 -23.7676 -21.3079 82.4328 523.222 -6.60468 174.243 -2.59814 -3.61271 -2.5286 57.8536 195.312 741.092 0.0689887 0.0402993 0.615521 0.529836 -0.563385 -0.704132 1.21966 0.269552 0.422675 0.0686973 0.238911 1.79003 0.428953 0.603364 0.0588177 0.351628 -23.491 3.27048 -8.10974 1.265 -5.46705 18.9539 -0.408896 6.30179 -0.255847 3.71293 41.4312 10.4895 13.8662 5.07217 8.02399 16.1087 2.38167 5.51653 0.829274 0.624113 0.809934 1.93733 58.6586 9.30195 19.7074 3.21811 1.29937 3.11765 6.67538 673.035 -61.1174 230.077 -20.7832 -23.1175 -20.7279 80.3422 508.006 -6.43102 169.175 -2.52947 -3.52122 -2.46187 56.1697 188.933 714.404 0.00562271 0.00459492 0.0425556 -0.0761457 0.0262603 -0.0191378 0.100432 0.0409344 0.0400867 -0.0428712 0.0137868 0.208937 0.0830748 0.0885561 -0.310026 0.0214312 -1.61884 -0.0845896 -0.534472 0.125652 -0.323069 -2.7131 -0.0844333 -0.982852 -0.582423 -0.644353 -1.89741 -3.12243 -0.614375 -1.947 -0.497702 1.33095 0.360798 0.502171 0.129818 -0.375051 0.126753 0.205253 6.89792 1.80106 2.71028 0.596814 -6.71577 0.58982 1.17961 46.3305 1.71128 15.3722 0.559398 -2.32861 0.610938 5.03829 -72.62 -1.63211 -25.6266 -0.993796 -10.5508 -0.609412 -9.49164 15.6364 64.0591 0.00583135 0.00536067 0.0406173 -0.0733485 0.0240426 -0.0181627 0.100883 0.0398327 0.0400609 -0.0416974 0.0140553 0.222568 0.0808291 0.0925968 -0.3016 0.0247243 -1.55997 -0.0822048 -0.514961 0.122317 -0.311226 -2.62648 -0.0820778 -0.951839 -0.566558 -0.624253 -1.79078 -3.03749 -0.579309 -1.894 -0.473136 1.32276 0.351087 0.497883 0.126323 -0.364782 0.12334 0.202816 7.1291 1.75237 2.77641 0.580682 -6.53325 0.573876 1.19431 44.7882 1.66314 14.8596 0.543638 -2.26685 0.593797 4.86939 -70.418 -1.58668 -24.8539 -0.96647 -10.2634 -0.592491 -9.20823 15.4577 63.8131 0.131529 0.144159 0.878941 -0.734504 -1.08072 0.0830195 2.33954 -0.1452 0.831547 -0.15157 0.536805 6.41737 -0.18811 2.30013 -0.278389 1.41014 -33.461 -2.14954 -11.3484 -1.5285 -6.21285 -26.1199 0.167367 -8.86414 0.580064 -5.76368 79.722 -5.09947 26.2185 -3.30968 15.6838 30.9618 -1.25118 10.7851 -0.400804 -1.29261 -0.404807 3.89375 210.443 -4.05543 73.6716 -1.32014 -5.94435 -1.31909 26.9019 957.883 43.038 323.575 15.1203 30.7097 14.712 110.816 -698.681 1.79528 -235.882 0.822117 8.92375 0.488204 -80.6462 363.502 1607.43 0.134207 0.155647 0.841546 -0.701912 -1.07748 0.0886626 2.331 -0.141134 0.827352 -0.147255 0.53336 6.57708 -0.182913 2.34916 -0.270429 1.43891 -32.2947 -2.08969 -10.954 -1.48585 -5.99108 -25.1855 0.163996 -8.54823 0.565745 -5.56188 78.5162 -4.95568 25.8264 -3.21595 15.4504 30.6048 -1.21612 10.654 -0.389552 -1.25575 -0.393449 3.84227 211.97 -3.94338 74.0887 -1.28364 -5.77427 -1.28264 26.9798 926.966 41.8411 313.145 14.7001 29.8541 14.3032 107.254 -675.7 1.76743 -228.138 0.806634 8.70693 0.481992 -78.008 357.888 1589.63 -0.127705 -0.141845 -0.832612 0.7443 0.864612 -0.0436295 -2.27274 0.131105 -0.730693 0.123435 -0.4512 -6.31965 0.167083 -1.82083 0.155531 -1.00823 31.6883 1.7147 10.6617 1.13739 5.73579 26.4681 -1.43768 9.11295 -1.20986 5.59204 -63.8842 -0.990976 -21.0948 -0.994644 -12.3878 -30.083 1.12801 -9.80129 0.364164 1.04647 0.362095 -3.1072 -207.294 3.60005 -62.9402 1.18463 3.28312 1.15133 -16.7824 -907.052 -34.6239 -304.769 -12.6477 -23.1558 -12.0086 -103.178 707.992 -24.4657 241.359 -8.09485 -20.1521 -8.00694 84.0431 -353.216 -1568.71 -0.13058 -0.153627 -0.796269 0.711252 0.867614 -0.0504587 -2.26683 0.127419 -0.729507 0.119879 -0.450241 -6.48702 0.162454 -1.88453 0.150895 -1.0489 30.5662 1.66661 10.2845 1.10532 5.52615 25.5208 -1.3999 8.78915 -1.1785 5.39421 -63.122 -0.969801 -20.8464 -0.971792 -12.2466 -29.7571 1.09628 -9.69926 0.353899 1.01625 0.351889 -3.07784 -209.015 3.50031 -63.6844 1.1518 3.18502 1.11941 -17.1467 -877.439 -33.6546 -294.823 -12.2944 -22.5046 -11.6729 -99.8136 684.699 -23.8238 233.446 -7.88237 -19.6314 -7.79707 81.306 -347.944 -1552.35 0.0928769 0.104086 0.573712 -0.634639 0.138786 -0.340627 1.65537 -0.0887552 0.548673 -0.0514332 0.340399 4.65115 -0.0980126 1.60182 -0.0123999 1.02494 -21.8182 -1.55869 -7.10072 -1.10355 -3.56262 -22.5729 1.19438 -7.42314 1.20108 -4.40867 -9.77581 -1.54405 -3.8487 -0.776925 -2.50672 21.9219 -0.762374 7.28712 -0.238487 -0.424073 -0.248282 2.41878 152.71 -2.10867 52.0435 -0.68693 -0.204171 -0.719241 18.1581 624.366 31.0635 205.199 11.033 22.0658 10.6646 66.6114 -603.841 20.2985 -199.626 6.4271 20.2091 6.79505 -65.4737 257.456 1147.44 0.0955195 0.113989 0.546944 -0.606955 0.113501 -0.324873 1.65585 -0.0862417 0.548962 -0.0498677 0.340351 4.80085 -0.0952746 1.65046 -0.011721 1.05253 -21.0125 -1.51513 -6.83644 -1.07263 -3.42194 -21.7739 1.16298 -7.15941 1.16969 -4.2515 -8.72182 -1.49758 -3.48118 -0.752529 -2.28046 21.7263 -0.740763 7.22285 -0.231702 -0.411072 -0.241234 2.3979 154.548 -2.04975 52.6279 -0.667718 -0.191207 -0.699167 18.3329 603.349 30.1964 198.265 10.7254 21.4485 10.3672 64.3438 -584.132 19.7656 -193.098 6.25854 19.6821 6.6167 -63.3252 253.98 1137.64 0.0095098 0.00683285 0.0840421 0.065653 -0.0893018 -0.090236 0.166413 -0.208874 0.0756161 0.0365963 0.0428174 0.291715 -0.290291 0.137973 0.277424 0.0747926 -3.21548 -1.38594 -0.918983 -0.282231 -0.608203 2.34196 6.4101 0.539497 3.53601 0.233634 6.53487 9.86204 2.26733 7.54158 1.26271 2.19042 -1.83383 0.907888 -0.591561 0.324361 -0.615623 0.417963 9.43472 -6.29012 4.02921 -2.00768 6.01605 -2.15831 1.93077 92.2028 26.6741 27.8674 9.27028 5.53826 9.07915 7.37483 62.7099 114.584 16.6124 37.4163 63.2781 37.8691 2.69648 25.6469 100.342 0.00908814 0.00624338 0.082121 0.0635406 -0.0861978 -0.0879979 0.160462 -0.203216 0.0730852 0.0355991 0.0413655 0.275047 -0.282427 0.131309 0.269895 0.0710065 -3.13515 -1.34842 -0.896361 -0.274615 -0.593123 2.27254 6.23636 0.522889 3.44014 0.226105 6.3327 9.59463 2.19752 7.33709 1.22346 2.1184 -1.78416 0.879051 -0.57554 0.315523 -0.598949 0.405217 8.98915 -6.11971 3.85663 -1.95329 5.85278 -2.09983 1.85725 89.8343 25.952 27.1558 9.01932 5.38879 8.83337 7.18966 60.9042 111.478 16.1267 36.4021 61.5626 36.8427 2.61152 24.8406 96.9457 0.0168168 0.0147243 0.128257 -0.265406 0.0737008 -0.0374892 0.300974 -0.069501 0.0811149 -0.0791215 0.0258862 0.671056 -0.148702 0.13092 -0.165309 0.0196783 -4.87634 0.315933 -1.68339 0.487939 -0.952763 -9.45737 0.119195 -3.09082 0.308799 -1.74565 -5.30969 3.19423 -1.93387 1.78651 -1.22821 3.99114 -0.607557 1.16289 -0.210338 -0.690217 -0.191756 0.276523 22.1702 -3.22034 5.38343 -1.11416 -3.57302 -1.01377 0.438028 139.533 -5.75192 47.6997 -1.98021 -9.10591 -2.03302 16.6821 -253.147 1.69559 -83.3454 0.365349 4.99397 0.544405 -27.1067 46.9042 195.715 0.0175741 0.0173167 0.122144 -0.255748 0.0666431 -0.0349395 0.303477 -0.0675921 0.0824805 -0.0769369 0.0273421 0.717699 -0.144653 0.149013 -0.160749 0.0321618 -4.69378 0.307681 -1.62088 0.474953 -0.916566 -9.15705 0.116191 -2.99235 0.300703 -1.68948 -4.98028 3.10876 -1.81958 1.73888 -1.1577 3.97666 -0.590868 1.16269 -0.204562 -0.671158 -0.186484 0.279529 22.9743 -3.13265 5.70653 -1.08382 -3.47444 -0.986156 0.58295 134.789 -5.60198 46.0842 -1.92857 -8.86367 -1.97989 16.1213 -245.5 1.65368 -80.824 0.356768 4.86349 0.531015 -26.2842 46.4563 195.417 0.016549 0.0144847 0.126199 -0.261147 0.0725894 -0.0369893 0.296204 0.0378381 0.0884981 0.0291528 0.0388724 0.66029 0.0797578 0.200247 0.0232278 0.115149 -4.79797 -0.145076 -1.57598 -0.0274202 -0.860966 -9.30551 -0.0826354 -3.03584 -0.249268 -1.73424 -5.22928 -3.23767 -1.88103 -2.18443 -1.16492 3.92799 0.33568 1.22067 0.118581 0.261208 0.115503 0.349627 21.8162 1.7307 6.84553 0.569325 0.512716 0.54349 2.00527 137.29 3.05319 45.3971 0.819793 0.738887 0.910576 14.9149 -249.081 -1.9019 -81.9113 -1.3361 -4.9641 -0.995131 -26.589 46.1627 192.614 0.0172996 0.0170491 0.120171 -0.251633 0.0656201 -0.0344708 0.298714 0.0368378 0.0896226 0.0284026 0.0399516 0.706479 0.0776154 0.216212 0.022678 0.124895 -4.61811 -0.140838 -1.51657 -0.0264423 -0.827376 -9.00981 -0.0801722 -2.93903 -0.242244 -1.67848 -4.90419 -3.14886 -1.76888 -2.12445 -1.09656 3.91415 0.326804 1.21855 0.115442 0.25448 0.112448 0.350531 22.6137 1.68421 7.12361 0.554034 0.500548 0.528897 2.10591 132.617 2.96458 43.8478 0.795582 0.714376 0.883957 14.4032 -241.554 -1.84636 -79.4318 -1.29858 -4.82476 -0.966815 -25.7815 45.7254 192.343 -0.18347 0.00414887 -1.00427 -0.58078 -0.683329 1.27294 -3.22401 -0.0350745 -1.13098 -0.103456 -0.710949 0.18364 0.0392634 -0.199317 -0.0895508 -0.237345 38.3853 -1.11741 13.203 -0.908923 7.54641 -20.7415 -1.79988 -6.46589 -0.290688 -3.83755 50.1123 -0.0484569 16.4689 0.281948 9.88772 -42.4958 -0.342032 -14.674 -0.105598 -0.962785 -0.119837 -5.23006 6.01096 0.8515 -3.64143 0.258753 -1.93817 0.262985 -4.99974 -1100.32 19.0944 -375.212 8.1117 15.6407 6.99618 -130.992 -555.606 -33.0957 -177.342 -10.2688 -6.33616 -10.614 -53.861 -497.917 -1499.69 -0.178357 0.00438378 -0.977357 -0.564755 -0.665398 1.23862 -3.1354 -0.034121 -1.09992 -0.100648 -0.691431 0.186191 0.0382016 -0.191403 -0.0871146 -0.229401 37.3509 -1.08709 12.8472 -0.884263 7.34311 -20.1743 -1.75108 -6.28895 -0.282778 -3.73252 48.7758 -0.0470174 16.0298 0.274398 9.62408 -41.3333 -0.332737 -14.2727 -0.102728 -0.936652 -0.116581 -5.08711 6.0112 0.828473 -3.48829 0.251757 -1.88544 0.255874 -4.84604 -1070.61 18.5762 -365.081 7.89164 15.2163 6.80635 -127.455 -540.457 -32.1983 -172.506 -9.99039 -6.16388 -10.3262 -52.3911 -484.328 -1458.47 0.253997 -0.0087594 1.42334 0.920151 0.132418 -1.39858 4.46014 0.0717271 1.35929 0.104472 0.779306 -0.404441 -0.0193982 -0.493825 -0.0710706 -0.490733 -54.4182 0.886654 -19.1062 0.871607 -11.0555 32.8488 0.954313 10.6116 -0.546739 6.22153 -9.77975 -3.07804 -3.23368 -1.57791 -2.63489 58.7751 0.677058 18.491 0.196413 0.992215 0.219593 5.4439 -13.4158 -0.421768 -12.2545 -0.171894 -1.54599 -0.126206 -9.35313 1560.05 -13.7404 539.405 -6.41524 -14.205 -5.46329 192.906 879.811 18.55 287.457 5.64625 -7.95176 5.97884 91.9285 688.577 2061.57 0.246199 -0.0107781 1.38676 0.893355 0.132646 -1.36184 4.33123 0.0697641 1.31976 0.10161 0.75656 -0.442374 -0.018887 -0.496764 -0.0692053 -0.487251 -52.9815 0.862391 -18.6012 0.847807 -10.7637 31.9254 0.92828 10.313 -0.532128 6.04625 -9.65463 -2.99545 -3.19271 -1.53574 -2.59156 57.1116 0.658541 17.9663 0.191033 0.965058 0.213585 5.28845 -14.1118 -0.410653 -12.2761 -0.167342 -1.50541 -0.122889 -9.21791 1518.5 -13.3636 525.03 -6.23987 -13.8166 -5.31375 187.76 855.375 18.0442 279.469 5.49224 -7.73993 5.81578 89.3709 669.295 2001.93 0.260297 -0.0110516 1.46807 0.964656 0.0520617 -1.41716 4.57008 0.171987 1.49751 0.174691 0.892282 -0.508507 0.091666 -0.0400653 0.127447 -0.0107929 -56.1316 2.60338 -19.4867 1.83917 -11.2175 34.4352 0.818968 10.8666 -0.19721 6.47279 -3.90155 3.12811 -1.52827 2.40413 -1.26652 60.221 1.55928 19.8661 0.530721 1.61111 0.516202 6.49986 -16.8498 1.98481 -2.81433 0.688097 2.75471 0.647292 1.00741 1609.2 -46.4454 552.173 -17.1463 -32.6174 -16.0386 194.979 922.28 16.2055 296.733 4.28429 -1.62217 4.89878 91.7145 705.498 2104.8 0.252154 -0.0134374 1.43066 0.936301 0.0551933 -1.38013 4.43666 0.167304 1.45372 0.169921 0.866164 -0.552921 0.0891645 -0.058406 0.123921 -0.0221851 -54.6557 2.53255 -18.9738 1.78911 -10.9228 33.4625 0.796571 10.5589 -0.192109 6.28942 -3.96234 3.04236 -1.5424 2.33827 -1.26561 58.5049 1.51682 19.2996 0.51627 1.56713 0.502145 6.31428 -17.6543 1.93064 -3.15906 0.669324 2.67849 0.629627 0.839358 1566.45 -45.1814 537.499 -16.6798 -31.7294 -15.6022 189.793 896.58 15.7627 288.456 4.167 -1.58257 4.7648 89.1501 685.64 2043.27 0.307154 -0.621045 0.280132 2.84965 5.70421 -2.52322 5.34625 0.424632 1.91717 0.469557 1.15505 -27.2356 -0.0558352 -8.70919 -0.175845 -5.29395 -10.9534 2.29489 -3.59751 2.02532 -1.96102 101.567 7.66421 35.1463 5.94659 22.3548 -419.139 0.143097 -137.844 -1.08219 -82.5612 70.2442 3.78714 24.6246 1.25224 4.21449 1.33267 8.99631 -888.794 -1.29867 -288.406 -0.49388 -4.18208 -0.415634 -90.8128 316.333 -43.1953 104.607 -13.9249 -38.1987 -14.4454 34.2554 2718.88 141.526 930.027 46.4763 111.794 48.6609 326.003 821.722 383.018 0.287104 -0.633131 0.298039 2.74859 5.59854 -2.46966 5.09832 0.412878 1.83077 0.456441 1.10289 -27.1241 -0.0545081 -8.68236 -0.171859 -5.27631 -11.1438 2.22969 -3.66329 1.96814 -2.00818 98.3891 7.45432 34.0517 5.7828 21.6633 -409.574 0.128707 -134.706 -1.06045 -80.6836 67.435 3.68235 23.6546 1.21757 4.09685 1.29582 8.651 -878.289 -1.26751 -285.124 -0.48185 -4.08563 -0.405695 -89.8674 317.072 -41.9674 104.892 -13.528 -37.1197 -14.0349 34.378 2637.6 137.652 902.284 45.204 108.717 47.3289 316.318 791.495 324.241 -0.362581 0.504675 -1.52027 -3.94598 -2.33023 3.62684 -6.29127 -0.673818 -1.99954 -0.61491 -1.01002 22.3691 -0.199782 7.6917 -0.227258 5.14699 58.4885 -9.11885 19.4711 -6.33445 12.1649 -140.605 2.19383 -47.3688 1.20986 -29.5981 172.268 7.8831 56.5357 5.06244 34.3316 -82.5732 -5.98657 -26.6938 -2.09436 -5.50708 -2.00833 -8.33388 732.519 -4.25603 249.394 -1.45021 -4.61695 -1.36008 86.6484 -1680.22 170.793 -560.579 60.5893 118.398 57.401 -187.909 -3763.56 32.7407 -1264.41 9.97905 13.8637 9.4048 -428.163 -965.434 -1188.98 -0.334483 0.536057 -1.5188 -3.80191 -2.3433 3.55165 -5.96021 -0.655174 -1.89167 -0.597638 -0.950147 22.7393 -0.194078 7.80922 -0.219885 5.20357 57.6627 -8.86705 19.1978 -6.1592 11.9915 -136.131 2.13779 -45.8636 1.18117 -28.6625 170.394 7.68585 55.9357 4.93707 33.9619 -78.9243 -5.82097 -25.4987 -2.03646 -5.35249 -1.95277 -7.94987 733.83 -4.1344 249.699 -1.40879 -4.46552 -1.32116 86.6619 -1649.19 166.075 -550.249 58.9169 115.121 55.8159 -184.454 -3649.72 31.9143 -1226.18 9.72851 13.5612 9.17047 -415.235 -926.87 -1081.35 0.197468 -0.262414 0.594127 1.95593 0.347485 -1.41884 3.43729 0.435033 1.16036 0.165388 0.786249 -11.5769 -0.112938 -3.94522 -0.304882 -2.30886 -22.865 4.57194 -6.42081 1.81916 -4.45553 69.7234 4.06809 24.951 6.40202 15.7035 -26.0585 -4.25872 -7.98491 -3.1986 -5.23599 45.1632 3.85873 15.1973 1.35615 1.51004 1.3507 5.13527 -378.532 -2.48544 -128.109 -0.849031 -6.76598 -0.873555 -43.992 656.919 -86.0133 196.411 -24.8653 -33.7269 -26.6475 50.6235 1866.54 75.8455 653.185 29.3004 118.174 27.6806 238.742 528.328 704.598 0.184621 -0.273788 0.594326 1.88769 0.369338 -1.38986 3.27826 0.423087 1.10689 0.160657 0.751609 -11.6637 -0.109997 -3.97203 -0.297118 -2.32672 -22.5568 4.44612 -6.35118 1.7684 -4.39891 67.5618 3.95645 24.1839 6.22684 15.2232 -26.4987 -4.15003 -8.15091 -3.11677 -5.32412 43.3604 3.75278 14.592 1.31893 1.46692 1.31363 4.93122 -376.955 -2.42066 -127.535 -0.826888 -6.59341 -0.850729 -43.7687 645.069 -83.6457 193.083 -24.1789 -32.7848 -25.9132 49.9234 1811.09 73.7651 633.86 28.4982 114.941 26.922 231.729 508.923 654.566 0.247444 -0.033409 1.32694 0.939992 0.423404 -1.43856 4.34389 0.0159594 1.55469 0.0143685 1.05032 -1.47936 0.0493949 -0.267325 0.0395296 0.0120144 -50.7389 0.619035 -16.1658 0.660791 -8.44664 33.553 -2.56496 11.7049 -1.62731 7.27545 -31.1334 -1.13732 -10.3648 -0.797114 -6.34215 57.238 0.185746 20.0359 0.0512115 0.198441 0.0530055 7.30904 -48.4294 1.0656 -11.2577 0.357036 0.83631 0.400905 -0.468292 1454.63 -8.84251 471.45 -5.13927 -10.3418 -3.60819 148.444 898.637 -44.268 309.069 -14.9414 -27.2108 -14.8839 109.301 670.538 1923.45 0.239582 -0.0353547 1.29349 0.912168 0.416753 -1.40104 4.21601 0.0155027 1.50916 0.0139407 1.0198 -1.50106 0.048038 -0.280706 0.0383815 -0.000717308 -49.4119 0.601963 -15.7438 0.642657 -8.22762 32.6018 -2.49566 11.3737 -1.58347 7.06983 -30.4665 -1.10753 -10.1429 -0.776261 -6.20575 55.5975 0.180499 19.4631 0.0497514 0.192725 0.0514973 7.10095 -48.456 1.03633 -11.3997 0.347227 0.811981 0.38991 -0.605037 1416.13 -8.59722 458.981 -4.99807 -10.0572 -3.50854 144.525 873.534 -43.0721 300.443 -14.5378 -26.4781 -14.4818 106.255 651.581 1866.56 0.247494 -0.033432 1.32727 0.940287 0.422944 -1.43867 4.34479 -0.111649 1.46175 -0.027697 0.881568 -1.48017 -0.0959597 -0.811194 -0.0205075 -0.677852 -50.7514 -0.889312 -15.8802 -0.0873127 -8.34936 33.5637 -1.05316 11.2917 -0.93796 6.95043 -31.0992 -1.38605 -10.5498 -0.671082 -7.05141 57.25 -0.935661 19.2205 -0.31907 -0.171212 -0.327966 6.48398 -48.4536 -2.08445 -23.0464 -0.703022 -0.464792 -0.67959 -12.3852 1454.99 19.9822 466.031 5.45044 3.95474 6.30247 142.857 898.924 -17.2686 301.722 -5.95411 -14.8993 -5.97026 101.886 670.68 1923.83 0.239637 -0.0353599 1.2938 0.91247 0.416276 -1.40113 4.21695 -0.108648 1.41876 -0.0269846 0.855633 -1.50147 -0.0933774 -0.809712 -0.0200282 -0.671814 -49.4238 -0.865506 -15.4658 -0.0851715 -8.13292 32.6124 -1.02483 10.9717 -0.912799 6.75368 -30.4321 -1.34951 -10.3225 -0.653639 -6.89558 55.6098 -0.910516 18.67 -0.310495 -0.166908 -0.319149 6.29832 -48.4714 -2.02836 -22.8662 -0.684103 -0.453851 -0.661303 -12.1981 1416.47 19.4463 453.708 5.30464 3.85186 6.13353 139.089 873.818 -16.8044 293.296 -5.794 -14.5001 -5.80975 99.0413 651.724 1866.95 0.246784 -0.0332698 1.32303 0.936298 0.42921 -1.43731 4.3324 -0.00104204 1.51943 0.0108427 0.969822 -1.47262 0.0388642 -0.32531 -0.0211323 -0.203762 -50.5891 0.635062 -15.8053 0.829345 -8.21871 33.4216 -1.22699 11.511 -0.603215 7.00977 -31.5571 1.90332 -10.4179 1.19727 -6.3862 57.0871 0.0362189 19.7093 0.0163328 0.167268 -0.0295592 7.02612 -48.2024 0.83741 -12.4874 0.296629 -0.478224 0.201063 -1.69065 1450.33 -9.15762 464.081 -4.68849 -13.5696 -3.50017 141.826 895.119 -20.3794 305.215 -7.33683 -8.92894 -6.89354 106.23 668.773 1918.63 0.238966 -0.0351546 1.28963 0.908627 0.422291 -1.39979 4.20506 -0.00103749 1.47493 0.0105113 0.94153 -1.4931 0.0377931 -0.336652 -0.0206347 -0.210365 -49.2651 0.617562 -15.3927 0.806649 -8.00564 32.4748 -1.19395 11.1853 -0.587121 6.81155 -30.8747 1.85072 -10.1932 1.1641 -6.2478 55.4527 0.0350291 19.146 0.0158196 0.162404 -0.0288283 6.82593 -48.2048 0.814327 -12.5858 0.28846 -0.466891 0.195486 -1.79087 1411.93 -8.90392 451.804 -4.55955 -13.1976 -3.40349 138.084 870.129 -19.8309 296.699 -7.13923 -8.69149 -6.708 103.269 649.882 1861.98 -0.000198859 -0.00056984 0.00286653 0.0061495 -0.0511221 0.0236616 -0.00375291 -0.022 -0.00352598 -0.050418 -0.00560292 -0.0262663 -0.0553548 -0.0180455 -0.231245 -0.0305787 -0.110776 0.348106 0.0326585 0.410011 0.0698838 0.218581 -0.950225 0.0723779 -0.657986 0.0666442 3.74377 -1.88146 1.53585 -1.47161 1.13145 -0.0506032 -0.193376 -0.0368776 -0.0616384 -0.443136 -0.0668056 -0.0253891 -0.870833 -1.19971 -0.491753 -0.381236 -5.01179 -0.415937 -0.298837 3.18696 -6.64558 -0.26552 -2.37274 -7.83011 -2.27019 -0.989577 5.84589 -16.9599 1.94149 -5.51399 -11.7389 -5.75772 0.643047 -0.599565 -3.91213 -0.000251346 -0.000697122 0.0029147 0.00586523 -0.0494952 0.0229472 -0.00415981 -0.021405 -0.00360046 -0.0490536 -0.00555401 -0.0286476 -0.0538556 -0.018589 -0.224982 -0.030371 -0.110178 0.338657 0.0309676 0.398888 0.0674949 0.210557 -0.924484 0.0697147 -0.640168 0.0644154 3.63346 -1.83052 1.49128 -1.43177 1.09901 -0.0537014 -0.188146 -0.0373724 -0.0599716 -0.431144 -0.0649987 -0.025202 -0.914265 -1.16722 -0.500803 -0.370911 -4.87605 -0.404671 -0.29822 3.14655 -6.4652 -0.242924 -2.30834 -7.61769 -2.20857 -0.957572 5.64995 -16.5005 1.87634 -5.36462 -11.421 -5.60175 0.621424 -0.622595 -4.04498 -0.00290875 -0.00936429 0.053306 0.102283 -0.925089 0.443575 -0.0556769 0.0260273 -0.0121479 0.0363706 0.000179765 -0.433565 0.0787535 -0.098486 0.13352 -0.0208537 -2.05885 -0.711415 -0.64141 -0.666311 -0.419565 3.63452 0.0788413 1.20009 0.0544972 0.734048 67.7479 -1.71046 22.5733 -0.718845 13.9559 -0.753932 0.228095 -0.195229 0.0800486 0.31862 0.0730473 -0.0276662 -14.394 1.70522 -3.80278 0.592789 2.88737 0.541589 -0.59232 59.2213 13.7173 18.9178 4.65316 12.8266 4.58278 5.80872 97.1945 1.57398 32.2188 0.447045 1.17285 0.562062 10.5784 -8.9512 -61.7704 -0.00385209 -0.0116312 0.0540842 0.0974343 -0.895754 0.430262 -0.0631507 0.0253005 -0.0148217 0.0353509 -0.00164304 -0.476443 0.0766031 -0.114053 0.129834 -0.0312571 -2.04553 -0.692397 -0.63826 -0.648454 -0.416939 3.49893 0.076514 1.15518 0.052791 0.706688 65.7556 -1.66503 21.9094 -0.700026 13.5463 -0.81244 0.221725 -0.216329 0.0778154 0.309686 0.0710043 -0.0357642 -15.1878 1.65866 -4.09492 0.576606 2.80764 0.526796 -0.708388 58.4281 13.3505 18.6771 4.52876 12.4828 4.46024 5.74291 93.898 1.52792 31.1243 0.433817 1.13697 0.545681 10.2176 -9.40233 -64.3151 -0.00161165 -0.00472972 0.0245922 0.0514748 -0.436292 0.203541 -0.030609 -0.0144765 -0.010867 0.00213287 -0.00416945 -0.218883 -0.0432944 -0.0836519 0.059835 -0.0460327 -0.950688 0.348969 -0.358536 0.0906527 -0.269588 1.82913 -0.0462277 0.641474 -0.928647 0.392579 31.9491 2.03099 10.5648 1.55305 6.4287 -0.413515 -0.127564 -0.143815 -0.0444637 0.0181963 -0.0442257 -0.0523456 -7.26572 -0.939004 -2.65482 -0.306636 1.29358 -0.301761 -1.04634 27.3541 -6.61208 9.92985 -1.95718 -1.68905 -2.08993 3.8617 48.915 -0.742044 16.8846 -0.588914 -16.4841 -0.454471 6.02651 -4.90402 -32.3516 -0.00208048 -0.00586541 0.0250402 0.0490383 -0.42233 0.197377 -0.0342834 -0.014095 -0.0120782 0.00205802 -0.00496795 -0.240341 -0.0421293 -0.0905282 0.0581794 -0.0502848 -0.946221 0.33938 -0.355956 0.0880957 -0.266666 1.76096 -0.0450705 0.617876 -0.903595 0.378197 31.0048 1.97549 10.2524 1.51063 6.23875 -0.441888 -0.124201 -0.153149 -0.0432907 0.0175534 -0.0430589 -0.0553632 -7.6624 -0.913733 -2.78102 -0.298386 1.25778 -0.293641 -1.08423 27.0197 -6.43038 9.79712 -1.90329 -1.64136 -2.03246 3.80298 47.2572 -0.723642 16.316 -0.573512 -16.0394 -0.442731 5.82603 -5.11894 -33.5901 -0.220536 0.0423738 -1.12961 -0.827157 -0.725987 1.37576 -3.87187 0.053608 -1.38566 0.0517579 -0.928532 1.86238 0.0739498 0.416031 0.154186 0.127836 43.193 0.862055 13.9239 0.664968 7.29383 -29.5266 -2.12342 -10.3289 -1.366 -6.45156 53.3029 -0.156895 17.6215 -0.139324 10.7047 -51.0199 0.430547 -17.8584 0.166319 0.390509 0.142767 -6.51727 60.8202 1.60868 15.8458 0.529644 3.36688 0.52496 2.29857 -1238.29 -19.0163 -404.435 -6.65173 -14.653 -6.20358 -129.459 -790.81 -39.2762 -272.495 -12.7324 -26.0241 -12.9903 -96.6568 -597.702 -1672.62 -0.213608 0.043572 -1.10107 -0.802807 -0.710282 1.33968 -3.75858 0.0521751 -1.34531 0.0503869 -0.901676 1.86276 0.0719608 0.421732 0.150071 0.134582 42.062 0.838937 13.5598 0.647134 7.10431 -28.6919 -2.06569 -10.0374 -1.32877 -6.26977 52.0039 -0.15179 17.1925 -0.134932 10.4438 -49.5637 0.419055 -17.3499 0.161872 0.380205 0.138957 -6.33241 60.274 1.56541 15.7843 0.515401 3.277 0.510841 2.35927 -1205.49 -18.5056 -393.728 -6.47305 -14.2595 -6.037 -126.036 -768.762 -38.2087 -264.904 -12.3864 -25.3151 -12.6372 -93.9684 -580.859 -1623.36 -0.285989 0.0632111 -1.51095 -1.20344 -0.214176 1.5194 -5.01695 -0.0801128 -1.70843 -0.00506508 -1.08425 2.7978 -0.0685298 1.22934 -0.00174051 0.851208 57.7923 -0.629682 18.1875 0.0914882 9.51704 -42.9447 -1.11214 -14.4268 -1.19624 -8.79962 15.8694 -2.85643 5.51303 -1.31081 4.09579 -66.0909 -0.756532 -22.3692 -0.220264 -0.127806 -0.264722 -7.66899 91.5775 -1.47595 36.9718 -0.473689 0.000760168 -0.516142 16.7217 -1657.02 8.62971 -532.733 2.52634 -4.3525 2.95392 -164.644 -1150.06 -21.8309 -385.642 -7.31897 -23.7319 -6.89346 -129.946 -774.157 -2135.68 -0.276096 0.0667818 -1.47466 -1.16647 -0.217309 1.48093 -4.86216 -0.0778968 -1.65583 -0.00485654 -1.05105 2.83648 -0.0666386 1.23425 -0.00155096 0.851131 56.3152 -0.61207 17.7244 0.0894284 9.27746 -41.7031 -1.0816 -14.0098 -1.16334 -8.5455 15.767 -2.7771 5.47292 -1.2739 4.05054 -64.1344 -0.735635 -21.7076 -0.214161 -0.123716 -0.257415 -7.44261 91.5772 -1.43522 36.7982 -0.460605 0.00382525 -0.501913 16.5454 -1613.81 8.38537 -518.866 2.45431 -4.24256 2.8704 -160.374 -1117.5 -21.2322 -374.727 -7.11829 -23.0802 -6.70423 -126.269 -751.723 -2068.96 -0.255926 0.0501967 -1.3238 -1.00586 -0.502815 1.44138 -4.49214 0.0286477 -1.59277 -0.00133568 -1.02213 2.21204 0.0500458 0.538234 -0.0771952 0.353144 50.6228 1.05257 15.9135 0.985448 8.2694 -35.9021 -1.07667 -12.262 -0.649329 -7.46216 36.9703 1.87598 12.3406 1.13897 7.62305 -59.1886 0.204712 -20.5871 0.105627 -0.0863619 0.0913791 -7.43753 72.3012 1.0918 19.7972 0.37483 -1.64264 0.404628 3.63873 -1451.34 -23.0945 -466.269 -7.55294 -21.1121 -7.25491 -143.743 -961.533 -20.8749 -326.016 -7.5607 -13.5767 -6.95666 -112.234 -693.372 -1936.11 -0.247648 0.0521468 -1.29084 -0.975868 -0.494788 1.40402 -4.3586 0.0278995 -1.54566 -0.00125483 -0.992039 2.22383 0.0487108 0.547597 -0.075014 0.357979 49.3067 1.02438 15.5009 0.959005 8.05678 -34.8804 -1.04724 -11.9135 -0.631431 -7.25013 36.1737 1.82634 12.0747 1.10897 7.45766 -57.4809 0.199412 -19.9945 0.102848 -0.083629 0.088986 -7.22435 71.8966 1.06267 19.7797 0.364827 -1.59619 0.393814 3.71363 -1413.08 -22.4752 -453.99 -7.35049 -20.545 -7.06047 -139.968 -934.605 -20.3047 -316.89 -7.35434 -13.2034 -6.76663 -109.095 -673.671 -1878.1 -0.00316895 -0.00883272 0.0127175 0.0324127 -0.183405 0.0781894 -0.0580679 0.0333458 -0.0218279 0.0652649 -0.0109485 -0.397254 0.0784345 -0.140787 0.276465 -0.0698248 -0.497266 -0.413437 -0.165028 -0.477221 -0.150415 1.14792 1.13364 0.377633 0.740104 0.222896 13.4059 -0.122784 4.30041 -0.0542611 2.42693 -0.775861 0.292407 -0.280604 0.0926972 0.572537 0.0995842 -0.107621 -13.0699 1.69847 -4.54016 0.538259 5.98586 0.584701 -1.63424 14.3609 7.93053 4.78161 2.86103 9.14241 2.71803 1.60523 30.6632 20.2977 10.1394 6.66168 13.2802 6.88165 3.3321 -9.15198 -59.0642 -0.00361533 -0.00990592 0.0135303 0.0304527 -0.176214 0.0753975 -0.0611716 0.032431 -0.0228001 0.0634785 -0.0115984 -0.414934 0.0763004 -0.146467 0.268937 -0.0736439 -0.505907 -0.402369 -0.167967 -0.464392 -0.150892 1.09749 1.10282 0.360945 0.719927 0.212967 12.9612 -0.119933 4.15672 -0.0531352 2.34483 -0.79594 0.284385 -0.286741 0.0901519 0.556866 0.0968525 -0.109311 -13.3321 1.65226 -4.6229 0.52361 5.82287 0.568795 -1.65875 14.3944 7.71822 4.79365 2.78438 8.89664 2.64523 1.60943 29.4872 19.7458 9.74934 6.48057 12.9182 6.69456 3.2032 -9.26518 -59.6603 -0.0238426 -0.0394162 -0.0500641 0.452606 -0.0629334 -0.408519 -0.433467 0.0535622 -0.139933 0.0695182 -0.0806574 -1.79607 0.127562 -0.548292 0.254794 -0.312693 1.84526 -0.828117 0.723358 -0.721322 0.326 16.1065 -0.0149294 5.44754 -0.0354497 3.2873 4.36344 -6.68277 1.56803 -4.28588 1.13184 -5.77724 0.466004 -1.88763 0.162719 0.60347 0.152243 -0.602581 -59.3349 2.75841 -18.696 0.955429 5.49638 0.885385 -5.48981 -52.2421 15.7204 -19.5128 5.3525 13.7042 5.09778 -7.85769 430.933 0.469966 145.159 -0.151375 0.252722 0.055497 49.3741 -68.0642 -349.054 -0.0264322 -0.0463274 -0.0416712 0.433765 -0.0477299 -0.40154 -0.450155 0.0520428 -0.145647 0.0675266 -0.0842263 -1.92032 0.124054 -0.591159 0.247674 -0.33894 1.66079 -0.806503 0.6587 -0.702407 0.289486 15.5526 -0.0151285 5.26068 -0.035215 3.17458 3.75035 -6.50456 1.36047 -4.17182 1.00187 -5.87056 0.452779 -1.92002 0.158107 0.58617 0.147916 -0.614259 -61.4744 2.68254 -19.4404 0.929163 5.34277 0.861025 -5.75926 -48.2569 15.3102 -18.123 5.21283 13.3449 4.96486 -7.35476 417.158 0.446449 140.524 -0.150796 0.232908 0.0503553 47.8014 -68.4156 -352.949 0.00708203 0.0119018 0.0160454 -0.13232 -0.00763616 0.125448 0.128733 -0.0328686 0.044188 0.0148597 0.0229665 0.541772 -0.0754965 0.186661 0.164318 0.101759 -0.593098 0.392263 -0.145895 0.00225223 -0.0183004 -4.70857 0.0368287 -1.6498 -0.596043 -1.02403 0.634026 7.02967 0.141334 3.61185 0.112114 1.71567 -0.287452 0.583682 -0.0976219 0.132798 -0.0982712 0.201962 17.8923 -1.6343 6.09863 -0.531093 3.56865 -0.534615 2.12369 16.8083 -7.46229 4.62241 -2.24733 -0.0172415 -2.41674 0.927132 -125.977 0.442393 -43.4578 0.529017 -10.9036 0.0941292 -15.4786 20.2125 104.301 0.00784662 0.0139381 0.0135306 -0.12679 -0.0114194 0.123258 0.13365 -0.0319578 0.0458006 0.0144888 0.0240453 0.578209 -0.0734354 0.198667 0.159928 0.109265 -0.537277 0.381878 -0.128623 0.0023785 -0.00962197 -4.54625 0.0360091 -1.59349 -0.579676 -0.989293 0.763124 6.84002 0.186299 3.51458 0.138428 1.74304 -0.279486 0.59256 -0.0949166 0.129479 -0.0955487 0.204768 18.5152 -1.58968 6.30317 -0.51659 3.47332 -0.520019 2.18977 15.5932 -7.26474 4.24263 -2.18802 -0.0203537 -2.3528 0.816283 -121.943 0.433591 -42.0729 0.515722 -10.6043 0.0926536 -14.9897 20.3139 105.422 0.109678 0.138921 0.684493 -0.948083 -0.989501 0.325242 1.95923 -0.067759 0.650622 -0.11144 0.388215 6.21308 -0.0985704 2.18179 -0.38624 1.3104 -26.0117 -0.751909 -9.19758 -0.512935 -5.2669 -33.733 0.437169 -10.8557 -0.304452 -6.60575 73.0988 0.284527 23.7834 -0.947942 13.8765 25.9649 -0.574585 8.64197 -0.191742 -0.946212 -0.185943 2.87682 204.049 -2.11556 70.4503 -0.712701 -8.28409 -0.695052 25.1345 744.184 15.8905 258.566 5.64882 10.9665 5.60421 93.3778 -902.485 6.26489 -294.116 1.41003 -7.29207 2.19854 -93.546 305.049 1414.79 0.113788 0.15262 0.650544 -0.907998 -0.992228 0.325382 1.96837 -0.0657741 0.653796 -0.108185 0.39029 6.42318 -0.0957868 2.249 -0.375302 1.35088 -25.0124 -0.72972 -8.84971 -0.497648 -5.06358 -32.5618 0.426643 -10.4757 -0.294613 -6.375 72.2008 0.283165 23.5002 -0.917667 13.7178 25.8082 -0.557709 8.59061 -0.186103 -0.918499 -0.180465 2.86016 206.721 -2.05579 71.2791 -0.692569 -8.04939 -0.675416 25.3687 718.392 15.4252 249.674 5.48395 10.6428 5.44086 90.2125 -873.437 6.11871 -284.611 1.37952 -7.06608 2.14692 -90.4974 301.588 1405.68 -0.100894 -0.130165 -0.591649 0.92583 0.456258 -0.15134 -1.80436 0.0480277 -0.517975 0.027057 -0.27427 -5.83058 0.0641896 -1.62914 -0.00266694 -0.79798 22.4655 0.49711 8.05264 0.352732 4.55175 32.9402 -1.55267 10.4766 -0.522163 6.39727 -33.9931 -2.81064 -11.034 -1.07649 -6.06599 -23.9213 0.402818 -7.24806 0.136878 0.207244 0.130136 -1.94032 -191.582 1.37172 -57.0792 0.475081 -0.138903 0.454788 -14.4543 -642.558 -10.8129 -225.34 -4.39519 -7.7455 -3.89853 -82.4939 881.265 -26.2227 284.986 -8.03625 -7.51396 -8.75897 89.107 -281.09 -1312.29 -0.105132 -0.14383 -0.560454 0.886571 0.472978 -0.156053 -1.81673 0.0465799 -0.524421 0.0260918 -0.279237 -6.04518 0.0623394 -1.70937 -0.00305799 -0.851169 21.567 0.481854 7.73733 0.341808 4.36876 31.7945 -1.51189 10.1082 -0.509577 6.17297 -34.1381 -2.74072 -11.0906 -1.05184 -6.11554 -23.8114 0.390616 -7.23164 0.132733 0.199589 0.126177 -1.94809 -194.465 1.33215 -58.2279 0.461401 -0.145179 0.441675 -14.9637 -619.608 -10.4857 -217.378 -4.26448 -7.5095 -3.78159 -79.6335 852.864 -25.5353 275.753 -7.82605 -7.33827 -8.52944 86.1867 -278.204 -1305.5 -0.0935608 -0.121081 -0.536451 0.885111 0.170991 -0.018137 -1.67416 0.0757892 -0.53675 0.0511965 -0.309042 -5.42896 0.100999 -1.83757 0.0861756 -1.11948 20.3621 0.948333 6.89028 0.677507 3.68381 31.4912 -1.64946 10.4481 -0.62502 6.27092 -13.0548 -2.12089 -3.70963 -0.352158 -1.7533 -22.1993 0.648162 -7.21989 0.206309 0.421567 0.210801 -2.29416 -178.441 2.17075 -60.1148 0.712777 1.79197 0.73724 -20.5126 -582.323 -19.3122 -196.413 -6.7664 -13.8574 -6.59938 -67.2043 842.497 -28.0176 280.17 -9.07007 -9.43055 -9.26313 93.012 -260.881 -1219.51 -0.0977046 -0.134272 -0.507389 0.847551 0.194221 -0.0260905 -1.68749 0.0735952 -0.541827 0.0495868 -0.312546 -5.63879 0.0981557 -1.90693 0.0833964 -1.16082 19.5327 0.920924 6.61055 0.657838 3.52684 30.3954 -1.60601 10.084 -0.60958 6.05218 -13.7224 -2.0694 -3.94984 -0.346939 -1.91075 -22.1135 0.629366 -7.19667 0.200301 0.40819 0.204673 -2.28981 -181.341 2.10962 -61.0681 0.692689 1.73378 0.716506 -20.8201 -561.238 -18.7561 -189.313 -6.57192 -13.4568 -6.40972 -64.7845 815.336 -27.2806 271.131 -8.83154 -9.20174 -9.01961 90.007 -258.344 -1214.03 0.00054517 0.000942309 0.000947967 -0.00954175 0.000270944 0.0093649 0.00991446 -0.0433127 0.0124538 -0.0637957 0.0106286 0.0428653 -0.0867313 0.0312672 -0.225769 0.0364202 -0.0346577 0.404879 -0.0798175 0.591996 -0.0752292 -0.339435 0.839758 -0.265032 0.452357 -0.185823 -0.014077 -6.17886 -0.148389 -1.96908 -0.21689 0.132153 -0.380522 0.124495 -0.121789 -0.560461 -0.131415 0.0932824 1.41535 -1.87945 0.839975 -0.59857 -4.89214 -0.650595 0.521922 0.978415 -7.73513 1.63121 -2.70117 -11.3113 -2.35829 1.41832 -9.08061 14.9816 -5.74168 4.86176 8.05991 4.84357 -3.73073 1.55703 8.12296 0.000605071 0.00110092 0.000759894 -0.00913141 -4.79143e-05 0.00920552 0.010302 -0.0421374 0.0123356 -0.0620643 0.0104733 0.0456945 -0.0843797 0.0317521 -0.219646 0.0362345 -0.0306154 0.393925 -0.0766146 0.575967 -0.0725516 -0.327526 0.817014 -0.256944 0.440115 -0.180242 -0.00227544 -6.01134 -0.140558 -1.91567 -0.208721 0.134338 -0.370195 0.123049 -0.118484 -0.545251 -0.127849 0.0914008 1.46348 -1.82849 0.846083 -0.58234 -4.75946 -0.632955 0.51743 0.892601 -7.52587 1.56713 -2.62809 -11.0051 -2.2945 1.37319 -8.78612 14.5758 -5.5699 4.73009 7.84178 4.71239 -3.62421 1.56551 8.21103 0.0064959 0.0182006 -0.0287034 -0.0533902 0.353379 -0.15335 0.118894 -0.0399448 0.0330177 -0.0502803 0.0126349 0.817589 -0.113654 0.227128 -0.175294 0.0979014 1.11936 0.893732 0.335559 0.820049 0.261262 -1.88747 -0.0832291 -0.62781 -0.0300747 -0.391804 -25.8274 0.278653 -8.62376 0.0896783 -5.20766 1.588 -0.349735 0.471745 -0.121574 -0.439803 -0.112707 0.118623 26.8888 -2.46033 7.98347 -0.852031 -3.78749 -0.786854 1.99568 -32.2991 -17.1461 -10.0677 -5.92254 -15.7222 -5.752 -2.91643 -50.3878 -1.57212 -16.7845 -0.471903 -0.640213 -0.580245 -5.56843 18.7285 121.198 0.00738019 0.0203221 -0.0302313 -0.0497885 0.339379 -0.147854 0.12499 -0.03884 0.0352381 -0.0488825 0.0141782 0.852099 -0.110557 0.23989 -0.170473 0.106626 1.13308 0.869783 0.34123 0.798033 0.263252 -1.79783 -0.0807758 -0.59794 -0.0290218 -0.37344 -24.9653 0.272052 -8.33597 0.0879345 -5.03399 1.62685 -0.340062 0.486336 -0.118213 -0.427575 -0.109587 0.124586 27.3882 -2.39329 8.17707 -0.828818 -3.68332 -0.76541 2.07865 -32.2658 -16.6866 -10.077 -5.7638 -15.3001 -5.59784 -2.93243 -48.335 -1.52598 -16.1 -0.45796 -0.618615 -0.563328 -5.34064 18.9406 122.289 0.0167604 0.0290547 0.0256885 -0.287023 0.0306146 0.280794 0.30465 -0.0292802 0.0970904 -0.0230749 0.0535085 1.32056 -0.0694661 0.429584 -0.0424844 0.248423 -0.934177 0.432805 -0.232782 0.225075 -0.019327 -10.2102 0.0363766 -3.42342 -0.506881 -2.10267 -2.0694 7.19054 -0.44442 4.44931 -0.145009 4.0601 -0.254012 1.31553 -0.0891248 -0.197545 -0.0900292 0.41414 43.5914 -1.50099 14.308 -0.493179 -0.902082 -0.486505 4.62535 26.3227 -8.21858 7.28686 -2.40918 -4.26119 -2.47759 1.43542 -273.142 0.182884 -91.4736 0.237285 -9.61362 0.000512353 -30.8097 47.8324 249.793 0.0185671 0.0338427 0.0200761 -0.27465 0.0203536 0.276043 0.316261 -0.0284393 0.101101 -0.0223743 0.0560793 1.4056 -0.0675477 0.458276 -0.0411828 0.265951 -0.814913 0.421655 -0.194993 0.219419 0.000536872 -9.85144 0.0358126 -3.30323 -0.492637 -2.02917 -1.66757 6.9977 -0.317042 4.33019 -0.0717019 4.12467 -0.246712 1.33825 -0.0865683 -0.191531 -0.0874491 0.422486 45.0285 -1.45953 14.7943 -0.479553 -0.874379 -0.473065 4.79223 23.814 -8.00691 6.4878 -2.34765 -4.15417 -2.41411 1.19391 -264.274 0.185461 -88.5051 0.233316 -9.34403 0.00304021 -29.8109 48.0705 252.355 -0.369261 0.34607 -1.19045 -1.61203 -1.20337 1.19044 -6.47175 -0.327745 -2.25701 -0.346331 -1.42878 15.1111 0.187024 4.80614 0.104323 2.90833 45.5847 -3.17259 15.0008 -2.4211 8.08752 -57.5023 -3.58222 -20.3099 -3.70293 -12.8927 88.5495 0.528281 29.0271 0.301078 17.6372 -85.2293 -2.94786 -29.3142 -1.05641 -3.15088 -1.04907 -10.347 492.428 4.10205 159.219 1.35879 2.46595 1.35262 49.7491 -1307.49 57.9396 -432.885 17.9949 44.2099 18.2026 -142.271 -1539.71 -66.6103 -534.027 -22.4913 -69.3001 -23.5925 -192.031 -998.18 -1863.88 -0.355141 0.346834 -1.16713 -1.55999 -1.18792 1.16338 -6.26022 -0.318776 -2.18376 -0.336808 -1.38274 14.9214 0.18202 4.74927 0.101769 2.87365 44.5202 -3.08556 14.6516 -2.35468 7.90353 -55.7947 -3.48438 -19.7096 -3.60166 -12.5133 86.7787 0.517651 28.4503 0.295581 17.2854 -82.602 -2.86722 -28.4136 -1.02752 -3.06429 -1.02038 -10.031 483.846 3.9923 156.494 1.32244 2.40504 1.31643 48.9324 -1275.32 56.3493 -422.248 17.5004 42.9964 17.7027 -138.784 -1495.32 -64.7915 -518.665 -21.8773 -67.4055 -22.9485 -186.529 -968.338 -1796.39 0.358498 -0.33504 1.15188 1.55417 1.23261 -1.17997 6.28353 0.291472 2.08274 0.316597 1.2706 -14.6273 -0.220887 -5.15093 -0.151344 -3.29428 -44.1061 2.33749 -14.1144 2.08738 -7.47751 55.4394 2.65091 19.3857 3.11975 12.3837 -90.6766 -3.00105 -30.0066 -1.90677 -18.5002 82.7524 2.62714 27.5076 0.912067 2.88646 0.928381 9.0894 -476.639 -4.83436 -164.92 -1.67709 -3.47836 -1.62324 -59.0696 1265.06 -42.0685 411.198 -12.8835 -37.8994 -12.7948 130.299 1484.48 49.8836 511.38 17.541 58.7714 18.1829 181.76 969.181 1813.29 0.344882 -0.335581 1.12915 1.50412 1.21548 -1.15292 6.07896 0.283491 2.01483 0.307888 1.22923 -14.4394 -0.214963 -5.08094 -0.147502 -3.24686 -43.0729 2.27315 -13.7862 2.03005 -7.30824 53.7954 2.57834 18.813 3.03432 12.0196 -88.8159 -2.92322 -29.3924 -1.85762 -18.1186 80.2085 2.55522 26.6614 0.887106 2.8071 0.90298 8.80931 -468.24 -4.70468 -161.959 -1.63209 -3.38971 -1.57969 -57.973 1233.88 -40.9093 401.093 -12.5279 -36.8577 -12.4417 127.117 1441.72 48.5187 496.677 17.0614 57.163 17.6857 176.551 940.269 1748.04 -0.365824 0.342476 -1.17799 -1.59331 -1.21318 1.18702 -6.41159 -0.349004 -2.15803 -0.258029 -1.40785 14.9539 0.174754 4.87316 0.340736 2.8301 45.1075 -3.11717 15.2125 -2.14278 8.16776 -56.8345 -2.68712 -19.9054 -2.93132 -12.6991 89.2642 3.24363 29.6432 1.96061 18.2069 -84.4374 -3.13406 -28.3563 -1.11431 -2.37389 -1.08875 -9.58405 487.301 3.83564 160.097 1.27554 7.58723 1.29602 51.7069 -1293.8 56.9087 -435.399 18.4082 38.9128 18.4168 -148.127 -1521.83 -50.5942 -524.816 -18.043 -55.4832 -18.5177 -186.771 -988.907 -1847.88 -0.351851 0.343205 -1.1549 -1.54188 -1.19723 1.15998 -6.20216 -0.339461 -2.08762 -0.250901 -1.36248 14.7656 0.170083 4.81351 0.331772 2.79697 44.0538 -3.03166 14.8567 -2.08391 7.98114 -55.147 -2.61354 -19.3168 -2.85097 -12.3253 87.4659 3.15936 29.0469 1.91011 17.838 -81.8356 -3.04838 -27.4831 -1.08386 -2.30837 -1.059 -9.28918 478.796 3.73309 157.328 1.24144 7.38746 1.26136 50.8303 -1261.96 55.3466 -424.679 17.9026 37.843 17.9111 -144.477 -1477.96 -49.2096 -509.714 -17.5496 -53.9633 -18.0113 -181.415 -959.352 -1781.05 -0.0140454 -0.00780282 -0.108557 0.126579 -0.0945084 0.0889178 -0.249344 0.0551014 -0.0625314 0.12403 -0.0350336 -0.353305 0.0980938 -0.110087 0.392943 -0.117811 4.1372 -0.169703 1.55111 -0.342892 0.93192 4.51085 -1.46166 1.19474 -0.884555 0.573581 6.88609 2.19222 2.24548 1.13425 1.33926 -3.29774 0.481587 -0.919445 0.160591 1.08577 0.175683 -0.191415 -11.6487 2.12465 -3.71836 0.684655 8.51069 0.746315 -1.13818 -118.478 3.00021 -42.8495 1.08808 6.36678 0.92334 -16.4898 120.746 -25.897 34.7631 -8.54683 -15.5487 -8.97214 7.92389 -38.7043 -145.557 -0.0142225 -0.00896667 -0.104402 0.122016 -0.0896207 0.085803 -0.247488 0.0535965 -0.0624752 0.12065 -0.035076 -0.373535 0.0954266 -0.117053 0.382257 -0.120603 4.00191 -0.165247 1.50131 -0.333709 0.901894 4.36837 -1.42215 1.1556 -0.860708 0.553963 6.61419 2.13231 2.15618 1.10315 1.28585 -3.25144 0.468433 -0.908926 0.156204 1.05619 0.170887 -0.191054 -11.9789 2.06688 -3.83321 0.666037 8.27924 0.726027 -1.17942 -114.825 2.92163 -41.5399 1.05952 6.19632 0.89922 -15.9929 117.112 -25.197 33.7002 -8.31581 -15.1295 -8.72962 7.66871 -38.0339 -143.914 0.0309647 0.0178742 0.238734 -0.277886 0.196337 -0.18352 0.549931 -0.064447 0.167814 -0.105091 0.0451918 0.809383 -0.144812 0.176069 -0.344426 -0.0410776 -9.09728 0.380836 -2.95872 0.46471 -1.70767 -9.90191 0.0865836 -3.28603 -0.0303889 -1.91591 -14.2962 3.35746 -4.97016 2.03008 -3.26886 7.27416 -0.560529 2.29093 -0.204267 -0.91429 -0.18212 0.673906 26.6863 -3.13557 6.86873 -1.10412 -7.45284 -0.993045 0.908143 260.511 -6.7439 85.5804 -2.3098 -8.47202 -2.09616 27.7575 -265.045 1.09284 -88.1541 0.637931 -1.08801 0.655568 -29.2392 85.3798 323.46 0.0314051 0.0205452 0.229482 -0.267755 0.185679 -0.176929 0.546271 -0.0626736 0.167025 -0.102201 0.0462427 0.855828 -0.140867 0.194124 -0.335007 -0.0262345 -8.79757 0.370842 -2.86072 0.452366 -1.65044 -9.58713 0.0844759 -3.18146 -0.0292783 -1.85464 -13.7131 3.26761 -4.77019 1.9759 -3.14101 7.17584 -0.545102 2.26188 -0.198652 -0.889138 -0.177105 0.666718 27.445 -3.05016 7.17727 -1.07405 -7.24902 -0.965988 1.04891 252.435 -6.5674 82.9207 -2.24934 -8.24721 -2.04143 26.8906 -257.032 1.06749 -85.488 0.622035 -1.0534 0.63924 -28.354 83.9343 319.975 -0.161596 -0.0693485 -1.29315 -1.26557 1.01954 1.5325 -2.82375 -0.179767 -0.945897 -0.178405 -0.534747 -2.90584 -0.235306 -0.960287 -0.345218 -0.56055 49.5009 -2.22527 15.4441 -1.8615 10.122 -45.1353 0.0502328 -15.2981 -1.57034 -9.09673 -74.4666 -8.20549 -25.0725 -5.98596 -14.8783 -37.1502 -1.60921 -12.4363 -0.563863 -1.6145 -0.552502 -4.17141 -93.3781 -5.10846 -30.9604 -1.68923 -7.5192 -1.63642 -10.1919 -1419.66 39.6067 -453.865 12.18 33.3403 11.9853 -138.597 -1208.49 -1.17159 -407.654 1.29094 -30.5321 0.022788 -139.23 -434.874 -1542.88 -0.153528 -0.0583722 -1.26613 -1.22377 0.976525 1.49563 -2.71481 -0.174818 -0.909425 -0.173447 -0.513695 -2.62995 -0.228871 -0.868452 -0.335618 -0.505775 48.3127 -2.16402 15.0769 -1.81033 9.87925 -43.7782 0.0495596 -14.8388 -1.52695 -8.82326 -71.8844 -7.97982 -24.2049 -5.82135 -14.3619 -35.8585 -1.56492 -12.004 -0.548351 -1.56967 -0.5373 -4.02643 -86.5751 -4.96876 -28.6951 -1.64302 -7.31012 -1.59165 -9.4389 -1384.11 38.5153 -442.547 11.8437 32.4229 11.6545 -135.171 -1173.35 -1.12755 -395.807 1.25997 -29.6899 0.0263176 -135.19 -420.585 -1485.84 0.202783 0.0770354 1.30421 0.351867 -0.338783 -1.06056 3.57063 0.100723 1.20836 -0.0358634 0.779685 3.37874 0.0973106 1.29386 -0.14879 0.934764 -49.815 2.19163 -16.8769 1.06094 -9.26178 12.5949 -1.83721 3.82752 -0.86802 2.24729 24.9534 2.95362 8.4958 1.52608 5.35051 47.0964 0.922657 15.8737 0.326231 -0.255661 0.295033 5.4083 110.265 2.11986 40.4053 0.733627 -3.17844 0.699863 15.9122 1427.62 -38.9517 481.903 -12.8579 -18.0326 -13.149 164.138 337.637 -32.231 106.009 -10.517 -14.8051 -10.9231 30.928 552.008 1940.96 0.198757 0.0785708 1.26567 0.345317 -0.335731 -1.02996 3.48678 0.0980243 1.17993 -0.0348426 0.761168 3.36569 0.0946967 1.28501 -0.14466 0.925197 -48.404 2.13261 -16.399 1.03248 -8.99821 12.3069 -1.78714 3.74161 -0.844166 2.19712 24.5018 2.87489 8.34051 1.48567 5.2506 45.9336 0.897923 15.4814 0.317481 -0.248303 0.287129 5.27445 108.978 2.06292 39.8783 0.713915 -3.09019 0.681063 15.6709 1387.77 -37.9033 468.453 -12.5119 -17.5494 -12.795 159.558 329.439 -31.3526 103.454 -10.2304 -14.398 -10.6255 30.1964 538.045 1894.43 0.176598 0.0702388 1.11038 0.240407 0.0881584 -1.06089 3.11145 -0.00201341 0.92289 0.0430454 0.547614 3.09054 -0.0310256 0.663964 0.222894 0.266122 -42.4019 0.82072 -14.5769 0.35831 -8.0066 8.61814 -0.0598072 2.94445 0.0302006 1.56034 -6.33161 2.35823 -2.05537 1.53046 -1.52939 41.0482 0.0150122 12.692 0.00387104 0.430163 -0.017477 3.58162 100.965 -0.662281 25.7351 -0.238546 4.87271 -0.258481 3.2304 1215.08 -13.1907 414.201 -3.92282 -4.9396 -4.53381 143.667 231.145 -0.671057 78.3878 -0.156387 1.01681 -0.182393 27.0308 481.166 1703.54 0.173517 0.072539 1.07658 0.237356 0.0786583 -1.02998 3.04211 -0.0019231 0.902888 0.0419356 0.535805 3.09788 -0.0301578 0.676381 0.216967 0.277202 -41.1819 0.798914 -14.1581 0.348934 -7.77504 8.44645 -0.0578683 2.88532 0.0297646 1.5305 -5.89933 2.29585 -1.91271 1.49009 -1.43563 40.0674 0.0149195 12.3921 0.00387261 0.419004 -0.0168976 3.49931 100.203 -0.643747 25.6968 -0.231884 4.74311 -0.251283 3.36318 1180.8 -12.8416 402.523 -3.81935 -4.81212 -4.4137 139.621 225.985 -0.647191 76.6326 -0.150293 0.996083 -0.175534 26.4218 469.283 1664.41 -0.18802 -0.074046 -1.19044 -0.280904 0.0766728 1.05654 -3.31223 -0.0292091 -1.09864 0.0293187 -0.66265 -3.25571 -0.0157298 -1.2186 0.121651 -0.697056 45.4617 -1.24205 15.0363 -0.517471 8.14314 -10.0647 0.145717 -3.04413 0.441 -1.50408 -5.75423 -2.41382 -2.2663 -1.24873 -1.45399 -43.6949 -0.291499 -14.5315 -0.107689 0.202427 -0.0591362 -4.83343 -106.336 -0.351511 -38.353 -0.147418 2.59186 -0.0333503 -14.8016 -1302.79 21.0622 -432.777 7.38488 7.84334 7.38947 -142.816 -269.896 2.13891 -84.4838 0.153151 7.31843 0.767373 -24.5079 -512.18 -1810.61 -0.184635 -0.0762579 -1.15446 -0.276767 0.0817312 1.02574 -3.2375 -0.0284534 -1.0739 0.0284672 -0.647734 -3.2589 -0.0153307 -1.21609 0.11824 -0.696522 44.1586 -1.20883 14.605 -0.503783 7.90783 -9.85402 0.141449 -2.98238 0.428665 -1.47581 -5.8599 -2.34994 -2.29215 -1.216 -1.46708 -42.6429 -0.283914 -14.1819 -0.104878 0.196441 -0.0576398 -4.71725 -105.436 -0.342573 -37.975 -0.14362 2.51916 -0.0326398 -14.6216 -1266.12 20.4998 -420.593 7.1876 7.63718 7.19198 -138.793 -263.691 2.07524 -82.5647 0.147138 7.11324 0.744654 -23.9678 -499.461 -1768.6 +8 0.0956826 0.13497 0.537539 -1.06306 -0.978113 0.545066 1.66147 -0.0262051 0.447112 -0.00365541 0.235029 5.94227 -0.090095 1.64399 -0.020866 0.863322 -21.7045 -0.417464 -7.26077 -0.757911 -4.23493 -39.9689 0.987256 -13.4248 0.516258 -8.10446 71.5988 -1.86846 24.0012 -2.45982 13.7257 21.4524 -0.214024 6.25371 -0.0728054 -0.0145955 -0.0816243 1.4787 193.235 -1.89869 57.2117 -0.748181 -0.398052 -0.720591 14.2131 659.681 9.41592 221.138 3.39625 16.6601 3.42324 74.9571 -1128.99 13.6222 -378.664 5.84043 5.58087 4.22877 -127.701 245.685 1215.66 0.097899 0.143469 0.510977 -1.02266 -0.971581 0.53638 1.657 -0.0254127 0.4487 -0.00345628 0.236991 6.04041 -0.0874208 1.68629 -0.0200784 0.892325 -20.8643 -0.404811 -6.9792 -0.735405 -4.06877 -38.6516 0.962405 -12.9826 0.504094 -7.83749 70.3571 -1.81591 23.5843 -2.38983 13.4952 21.2129 -0.207528 6.19978 -0.0705998 -0.0133555 -0.0791647 1.47821 193.523 -1.84226 57.5128 -0.726099 -0.382526 -0.6993 14.4517 636.513 9.1328 213.365 3.29422 16.1677 3.32086 72.3212 -1093.69 13.2929 -366.826 5.69443 5.46735 4.12788 -123.711 241.908 1201.14 0.0861401 0.12434 0.429615 -1.01985 -0.205427 0.255043 1.49827 -0.0154902 0.509681 -0.0409871 0.314566 5.48717 -0.0492445 1.97558 -0.122391 1.28094 -17.3208 -0.302834 -6.31305 -0.0839646 -3.8006 -38.3385 -1.95455 -12.6198 -1.51433 -7.51205 15.3468 -1.34846 4.38447 -0.877333 1.68995 19.3556 -0.123209 6.55569 -0.0425493 -0.336195 -0.0409109 2.25416 178.572 -1.02266 62.7196 -0.368046 -2.58642 -0.341207 23.0252 526.177 6.89766 186.915 2.90759 2.72023 2.49125 70.1524 -1082.88 -41.6189 -358.348 -13.925 -32.5205 -14.657 -117.59 221.732 1106.84 0.0887092 0.133353 0.405857 -0.980476 -0.220814 0.254561 1.49909 -0.0149956 0.509774 -0.039745 0.314461 5.60269 -0.0477069 2.01019 -0.118768 1.29924 -16.5987 -0.29336 -6.05651 -0.0802318 -3.6457 -37.0632 -1.8973 -12.1989 -1.46982 -7.26089 15.6875 -1.31041 4.51914 -0.851458 1.79788 19.181 -0.119236 6.49549 -0.0411844 -0.32597 -0.0395837 2.23277 179.37 -0.990606 62.9006 -0.356545 -2.50977 -0.330477 23.0292 506.649 6.68442 180.068 2.81907 2.61613 2.41474 67.6408 -1048.8 -40.4065 -347.054 -13.5194 -31.5705 -14.2309 -113.875 218.678 1095.7 -0.082677 -0.11955 -0.40532 0.992089 0.05092 -0.169372 -1.43837 0.0331996 -0.450647 0.008328 -0.253145 -5.2777 0.0627067 -1.73427 -0.0726518 -0.984174 16.3374 0.642826 5.99621 0.433261 3.6144 37.2945 -0.234538 12.3763 -0.0429272 7.68423 -4.08768 1.31321 -0.106345 1.07265 1.16147 -18.5833 0.275381 -5.96274 0.0897024 0.0568659 0.0886131 -1.85356 -171.774 1.31373 -56.7623 0.467574 -1.60865 0.417605 -18.6954 -496.264 -13.7566 -177.134 -4.9759 -9.7529 -4.74894 -66.4168 1053.39 0.230197 350.476 -0.884143 3.06188 0.217547 116.363 -212.892 -1063.47 -0.0852205 -0.12839 -0.38253 0.953754 0.0700974 -0.171117 -1.43982 0.0322126 -0.452034 0.00799925 -0.25454 -5.39246 0.0607976 -1.77341 -0.0708295 -1.00942 15.6486 0.623894 5.75049 0.41982 3.4659 36.0533 -0.230663 11.9639 -0.0439496 7.42928 -4.72352 1.27615 -0.354024 1.04136 0.977812 -18.4212 0.267177 -5.91606 0.0870267 0.054453 0.08596 -1.84232 -172.62 1.27365 -57.0621 0.453327 -1.56817 0.404774 -18.8043 -477.69 -13.3526 -170.6 -4.82987 -9.45333 -4.60963 -64.0231 1020.22 0.173514 339.434 -0.876261 2.93464 0.194544 112.692 -210.008 -1053.05 -0.0371282 -0.0615741 -0.0809869 0.700276 -0.0742136 -0.619886 -0.652351 -0.0329024 -0.200655 0.00817306 -0.111682 -2.74994 -0.199814 -0.817329 0.00853886 -0.449484 3.19893 0.365766 0.910969 -0.0908597 0.40599 26.3199 -1.19837 9.00082 -1.07297 5.40973 5.11697 1.4003 0.992825 0.482521 0.414949 -8.45526 -0.286219 -2.68145 -0.0991833 0.0634073 -0.0874009 -0.803264 -89.8349 -4.31826 -27.8297 -1.50842 0.159845 -1.43391 -7.86225 -96.5011 -7.56056 -29.1171 -2.70816 1.66075 -3.38772 -7.78338 743.364 -19.3046 252.349 -5.8866 -17.4913 -6.27892 87.1756 -97.0185 -511.425 -0.0397465 -0.0690294 -0.0700745 0.672709 -0.0566247 -0.60747 -0.665474 -0.0320307 -0.205574 0.00787242 -0.114938 -2.87061 -0.194362 -0.860465 0.00814691 -0.47665 2.93404 0.354809 0.82643 -0.0893475 0.358735 25.4343 -1.16695 8.69913 -1.04472 5.22824 4.40928 1.36091 0.776289 0.46803 0.289413 -8.48786 -0.27863 -2.69679 -0.0965477 0.0610157 -0.0850999 -0.811345 -91.5763 -4.20041 -28.4722 -1.46726 0.152078 -1.39481 -8.11788 -90.2437 -7.33435 -27.1047 -2.62717 1.63518 -3.28807 -7.15851 719.776 -18.804 244.356 -5.73506 -17.035 -6.11655 84.4238 -96.6133 -511.661 0.00998004 0.0171894 0.0245539 -0.176139 -0.0635909 0.176382 0.175181 -0.02438 0.0982984 -0.0414452 0.0663642 0.765576 0.0568333 0.365045 -0.00832935 0.240563 -0.973882 0.704815 -0.506942 1.25679 -0.332635 -6.61969 1.84741 -2.24871 1.397 -1.24298 4.70393 2.43047 0.784132 2.42526 0.442606 2.26984 -0.207839 1.10052 -0.0593263 -0.353454 -0.0685598 0.599608 24.9879 1.22812 10.6991 0.461473 -0.172594 0.448907 5.15801 29.4208 -14.266 13.5395 -5.05392 -25.4562 -4.87633 6.98117 -186.959 33.9934 -63.1824 9.51536 25.6428 10.8591 -21.6595 26.0408 139.251 0.0106445 0.0190768 0.0216361 -0.169153 -0.0658216 0.17272 0.178375 -0.0236881 0.0982701 -0.0402705 0.066157 0.795152 0.0552793 0.371876 -0.00805735 0.244097 -0.901393 0.685351 -0.477545 1.222 -0.314086 -6.39599 1.7964 -2.17292 1.35847 -1.20042 4.71851 2.36277 0.810989 2.35788 0.459666 2.27579 -0.20194 1.09308 -0.0576378 -0.343435 -0.0666122 0.59075 25.3868 1.19454 10.7668 0.448836 -0.166926 0.436617 5.13668 27.6801 -13.872 12.8521 -4.91436 -24.7515 -4.74165 6.68123 -181.007 33.055 -61.1738 9.25322 24.9357 10.5595 -20.9727 25.9082 139.109 0.000923733 0.00227442 -0.00071289 -0.0327725 0.132654 -0.0586462 0.0165017 0.0295141 0.00822871 0.0366454 0.0111394 0.102081 0.100223 0.0425483 0.149321 0.0591319 0.0326815 -0.411294 -0.0423104 -0.298036 -0.0820668 -1.23212 0.391656 -0.411225 0.613214 -0.288402 -9.64641 0.0530876 -3.21271 -0.00806266 -2.14931 0.215016 0.253081 0.0952353 0.0855509 0.314268 0.087207 0.0489904 3.34001 2.15726 1.29751 0.728466 3.21392 0.73594 0.564378 -1.03308 8.3475 0.734453 2.68026 6.04786 2.71245 0.909638 -34.803 7.22799 -11.6235 2.0998 11.4295 2.38574 -3.88999 2.4736 15.4486 0.00105133 0.00259599 -0.00105622 -0.0315212 0.128302 -0.0568059 0.0173559 0.0286928 0.00844057 0.0356263 0.0110961 0.107518 0.0974327 0.0441289 0.145163 0.0591491 0.039143 -0.399791 -0.0386484 -0.28968 -0.0782696 -1.1914 0.380816 -0.397629 0.596181 -0.279074 -9.35364 0.0516206 -3.11518 -0.00779444 -2.08458 0.220286 0.246038 0.0963622 0.0831702 0.305528 0.0847804 0.0489036 3.42511 2.0972 1.32086 0.708186 3.12442 0.71545 0.568571 -1.15393 8.11403 0.663587 2.60527 5.8783 2.63658 0.867151 -33.7125 7.02798 -11.2592 2.04176 11.1121 2.31973 -3.76805 2.50118 15.6263 -0.23669 -0.0182147 -1.3823 -0.766916 -0.0401437 1.34582 -4.05 -0.0678076 -1.32545 -0.00181465 -0.825845 -0.73687 -0.0583918 0.0783377 0.0641728 0.221857 56.1622 0.385579 17.2786 0.981873 9.27028 -28.8725 3.48878 -9.98545 1.30121 -5.87983 3.05737 0.872586 1.3315 1.13888 1.27383 -52.0385 -0.606628 -17.178 -0.224055 -0.0557604 -0.178515 -5.61379 -23.2778 -1.26099 -0.793685 -0.388182 1.37506 -0.296738 4.45619 -1710.53 -10.2788 -542.77 -3.29196 -23.251 -2.49635 -163.637 -815.915 62.1483 -279.08 20.437 21.5231 21.9207 -97.8414 -594.531 -1925.87 -0.228372 -0.0133988 -1.34781 -0.741752 -0.0463121 1.31057 -3.92233 -0.0658948 -1.28354 -0.0017299 -0.799818 -0.623624 -0.0567065 0.107116 0.0624551 0.234315 54.6783 0.375179 16.8244 0.954967 9.02859 -27.9961 3.39241 -9.68316 1.2657 -5.70146 3.23742 0.848402 1.38305 1.1076 1.29182 -50.4609 -0.589523 -16.6565 -0.217744 -0.0539126 -0.173472 -5.4429 -20.6341 -1.2246 -0.105287 -0.376929 1.33826 -0.288042 4.55494 -1664.49 -9.99928 -528.195 -3.2027 -22.6122 -2.42914 -159.264 -791.818 60.4327 -270.848 19.8729 20.9376 21.3152 -94.962 -576.867 -1865.34 0.222441 0.0194012 1.28561 0.686103 0.215715 -1.32145 3.80721 0.129497 1.42355 0.0420347 0.94991 0.797163 0.137742 0.582199 0.0818457 0.47691 -52.2284 0.870004 -16.0945 -0.285795 -8.60227 25.8334 -3.70159 8.90037 -1.29536 5.52436 -15.8142 0.377158 -5.1931 -0.0747978 -2.9569 48.9232 1.13387 17.6716 0.406724 0.398097 0.40548 6.80677 25.3232 2.96886 15.2567 1.09871 1.76749 1.11208 9.60916 1590.66 -15.381 505.265 -5.62928 8.88805 -6.23146 152.485 730.062 -66.5385 249.074 -21.0257 -21.7284 -22.5039 86.8593 558.964 1818.56 0.214858 0.0153982 1.25302 0.663934 0.215555 -1.28643 3.6892 0.125868 1.37988 0.0408349 0.921011 0.700438 0.133854 0.541078 0.0795049 0.448624 -50.8379 0.845453 -15.6679 -0.27821 -8.37589 25.0557 -3.59911 8.63301 -1.25986 5.35873 -15.5863 0.366515 -5.11953 -0.0731011 -2.91743 47.4573 1.10209 17.1446 0.395331 0.386758 0.394119 6.60541 23.014 2.88508 14.2958 1.06772 1.71694 1.08073 9.1619 1547.64 -14.9462 491.625 -5.47021 8.64798 -6.05571 148.385 708.623 -64.6969 241.766 -20.444 -21.1343 -21.881 84.3157 542.505 1762.36 -0.210224 -0.0191201 -1.2082 -0.627335 -0.34151 1.30598 -3.59861 -0.049822 -1.3492 -0.039408 -0.87605 -0.790348 -0.078753 -0.454567 -0.124367 -0.358731 49.0806 0.308859 14.812 0.728226 7.9346 -23.6223 1.15892 -8.42015 -0.151653 -5.30211 24.9581 -0.170448 7.80886 -0.136802 4.84984 -46.2449 -0.449644 -16.7353 -0.172205 -0.373516 -0.152473 -6.50873 -25.1601 -1.69956 -12.5049 -0.64756 -2.68244 -0.638622 -7.06529 -1494.77 -8.41192 -468.46 -2.27545 -17.683 -1.73846 -136.802 -667.589 18.8918 -233.067 7.35133 -5.31421 7.00647 -84.7324 -528.376 -1721.86 -0.203174 -0.0156092 -1.17731 -0.60723 -0.337022 1.27113 -3.48808 -0.0484174 -1.30815 -0.0382852 -0.849547 -0.704232 -0.0765172 -0.420486 -0.120848 -0.335837 47.7687 0.300489 14.4181 0.708247 7.72496 -22.9142 1.12724 -8.16885 -0.14688 -5.14429 24.4454 -0.165588 7.65236 -0.132651 4.75157 -44.8679 -0.436974 -16.2393 -0.167359 -0.362896 -0.148176 -6.31729 -23.0796 -1.65131 -11.6956 -0.629203 -2.60655 -0.62052 -6.71406 -1454.23 -8.18227 -455.784 -2.21376 -17.1966 -1.69164 -133.119 -648.042 18.3772 -226.256 7.15039 -5.15576 6.81519 -82.2651 -512.892 -1669.13 0.0385058 0.032409 0.29649 -0.537003 0.188374 -0.11034 0.664951 0.0398835 0.188614 -0.0080541 0.0571898 1.42538 0.241494 0.310326 -0.0202051 -0.00757729 -12.01 -0.414019 -3.81617 0.241703 -2.27076 -20.2186 1.25394 -6.71919 0.39428 -3.86942 -13.6276 -0.784927 -4.91849 -0.0735611 -3.37403 8.57004 0.346065 2.58052 0.120888 -0.0623719 0.0989089 0.67491 46.3361 5.20594 11.9104 1.81312 -0.422559 1.69944 1.59612 365.419 8.92712 118.406 3.22955 -4.19878 3.48315 37.423 -571.379 21.1083 -190.286 6.24449 5.32926 6.88166 -63.2228 98.0605 414.848 0.038551 0.0343147 0.28557 -0.519564 0.178366 -0.105769 0.655997 0.0387851 0.186574 -0.00780719 0.0575461 1.44609 0.234795 0.321866 -0.0195944 0.00479552 -11.6212 -0.40224 -3.69162 0.235274 -2.19642 -19.6083 1.21959 -6.51627 0.383795 -3.75212 -13.0745 -0.762934 -4.72346 -0.0711931 -3.24502 8.41323 0.336533 2.53615 0.117556 -0.0604414 0.096192 0.665424 46.3446 5.06153 12.0127 1.76283 -0.40976 1.65231 1.69707 354.134 8.67343 114.735 3.1378 -4.08802 3.38442 36.2543 -554.568 20.5311 -184.686 6.07419 5.19027 6.69362 -61.3613 96.0302 407.718 0.0875151 0.0600066 0.749072 0.563892 -0.821779 -0.768009 1.49162 -0.11966 0.406834 0.0512734 0.230841 2.52817 0.114766 0.698112 0.303636 0.410992 -30.4599 -2.72518 -10.9353 0.113823 -6.90939 21.2141 7.2216 6.87424 5.63126 3.77674 59.678 -3.78158 18.7135 0.827241 11.0982 19.1408 -1.0163 5.62113 -0.289436 0.454227 -0.347199 1.36955 81.0168 2.48575 23.9128 0.910008 6.55427 0.760969 5.90857 927.976 56.6508 326.213 20.9678 -0.508781 18.8591 120.23 599.351 138.755 196.288 47.6223 108.338 46.0067 63.0033 218.536 872.385 0.0830943 0.0533627 0.732868 0.543811 -0.79045 -0.749228 1.43305 -0.116347 0.389789 0.0498039 0.22095 2.35071 0.1115 0.642915 0.295084 0.378015 -29.7055 -2.64958 -10.6623 0.110094 -6.73614 20.5403 7.01909 6.65507 5.47329 3.65482 57.7073 -3.67628 18.0892 0.803608 10.7269 18.4614 -0.988171 5.41551 -0.281434 0.441221 -0.337589 1.31483 76.4559 2.41502 22.4771 0.884134 6.36967 0.739261 5.48644 904.025 55.079 317.765 20.386 -0.483347 18.3359 117.098 581.088 134.865 190.296 46.2872 105.299 44.7166 61.0724 211.194 840.196 -0.0141754 -0.0111293 -0.109379 0.197888 -0.0831949 0.0558462 -0.244687 0.0513572 -0.0801597 0.0657641 -0.0589245 -0.489576 0.126577 -0.151701 0.218347 -0.161008 4.43124 -0.0254302 1.54111 -0.228093 0.934925 7.45116 -0.303434 2.41787 -0.254491 1.17299 6.02695 0.985451 2.05582 0.0127991 1.20191 -3.15314 0.438646 -1.0416 0.143685 0.56123 0.142692 -0.34216 -15.9161 2.72034 -5.06193 0.906812 4.69411 0.882657 -1.54053 -134.833 0.323338 -46.3909 -0.0626195 4.36904 0.0347299 -16.3018 210.575 -4.78823 69.0277 -0.723856 -4.02183 -1.43086 22.2297 -36.0765 -150.04 -0.0141679 -0.0117927 -0.10541 0.191515 -0.0792268 0.053771 -0.241188 0.0499199 -0.0790403 0.0639221 -0.0579573 -0.496876 0.123033 -0.15447 0.212241 -0.160732 4.289 -0.024801 1.49185 -0.221839 0.905033 7.22726 -0.295184 2.34505 -0.247571 1.13702 5.79887 0.95793 1.97843 0.0123325 1.15628 -3.0937 0.42637 -1.02212 0.139663 0.54551 0.138697 -0.335853 -15.9231 2.64419 -5.07136 0.881423 4.56284 0.857943 -1.54798 -130.693 0.315947 -44.9696 -0.0602934 4.24938 0.0343093 -15.8038 204.398 -4.6587 67.0011 -0.705008 -3.913 -1.39231 21.5757 -35.3145 -147.395 0.371957 -0.265696 1.48717 1.75158 0.745654 -1.47494 6.35593 0.101596 2.14989 0.197508 1.31021 -11.5625 0.14988 -4.24755 0.125328 -2.76852 -60.4921 2.27418 -19.1688 2.63132 -10.6506 65.9267 7.67655 21.3793 4.69757 13.2798 -54.6576 0.716449 -19.392 0.255674 -12.9475 81.6302 0.910666 27.5441 0.250875 1.7559 0.319877 9.37009 -374.576 3.14822 -133.413 1.0636 2.59876 1.06879 -50.2972 1843.1 -43.5211 596.18 -15.0683 -49.8354 -13.3674 186.43 1862.88 152.914 610.408 55.9256 95.3878 52.9265 196.482 932.4 2083.97 0.356901 -0.270036 1.45678 1.69243 0.744738 -1.44004 6.13853 0.0987037 2.07646 0.191906 1.2655 -11.4929 0.145545 -4.21355 0.121635 -2.74217 -59.0299 2.20978 -18.7099 2.55662 -10.3996 63.8939 7.45986 20.7181 4.5644 12.8702 -53.8569 0.696048 -19.0931 0.247221 -12.7324 79.0095 0.884761 26.6604 0.24371 1.70613 0.31078 9.06968 -369.569 3.05709 -131.509 1.03277 2.52204 1.03784 -49.5027 1796.26 -42.2876 581.09 -14.641 -48.4188 -12.988 181.752 1807.27 148.6 592.16 54.3495 92.6869 51.4339 190.591 903.446 2007.27 -0.297186 0.201615 -1.14992 -1.29668 -1.08768 1.33332 -5.08132 0.0092906 -1.84093 -0.0529839 -1.20876 8.75975 -0.0566753 2.7535 0.0949558 1.56655 46.7597 -0.283402 15.2154 -1.08175 8.29783 -48.8141 -6.32544 -16.0637 -3.77799 -10.0324 79.4312 0.093548 27.0386 0.748326 16.8807 -65.2733 0.0477484 -23.0721 0.0473431 -0.504545 0.00975741 -8.56495 283.629 -1.16139 91.0297 -0.458526 2.11735 -0.392549 28.0269 -1424.56 3.71 -468.875 1.00491 19.1932 0.337848 -152.368 -1379.42 -125.313 -456.399 -45.252 -76.2788 -42.7985 -150.092 -745.642 -1703.03 -0.285859 0.203617 -1.12504 -1.25384 -1.07024 1.30018 -4.91355 0.00906968 -1.78084 -0.0514456 -1.16975 8.67951 -0.0549943 2.73152 0.0924352 1.55586 45.6016 -0.27487 14.8402 -1.05073 8.09626 -47.3267 -6.14734 -15.5735 -3.67122 -9.7271 77.6854 0.0912104 26.4415 0.728312 16.5046 -63.2295 0.0467442 -22.3536 0.0461314 -0.489954 0.00959897 -8.30072 279.248 -1.12684 89.6701 -0.444982 2.06105 -0.380859 27.64 -1387.79 3.59378 -456.795 0.972343 18.6406 0.324133 -148.457 -1338.57 -121.787 -442.876 -43.9793 -74.125 -41.5942 -145.639 -722.932 -1643.47 -0.29687 0.201474 -1.14878 -1.29513 -1.08855 1.3329 -5.07613 0.0339405 -1.90748 -0.0468276 -1.21313 8.75226 0.0705673 2.77372 0.124923 1.6388 46.7123 -0.760813 14.1868 -1.15333 7.87094 -48.7566 -5.25326 -15.9598 -2.86709 -10.0895 79.4905 -0.221062 27.0015 0.546602 16.9451 -65.2076 0.25906 -23.6353 0.140365 -0.451729 0.0816655 -9.19898 283.372 1.57651 91.4325 0.45864 2.76209 0.519979 28.2954 -1423.1 13.4034 -447.828 5.0025 20.649 3.53385 -131.838 -1377.8 -105.099 -454.262 -38.3451 -59.1049 -36.7484 -148.175 -744.897 -1701.28 -0.285605 0.203349 -1.12381 -1.25244 -1.07086 1.2997 -4.90896 0.0330314 -1.84569 -0.0454621 -1.17409 8.66939 0.0686976 2.75022 0.121564 1.62553 45.5529 -0.738975 13.8394 -1.12032 7.68076 -47.2729 -5.10509 -15.4732 -2.78576 -9.78308 77.7349 -0.214629 26.4027 0.532199 16.5656 -63.1695 0.252157 -22.9025 0.136556 -0.43862 0.0794995 -8.9175 278.937 1.53466 90.0413 0.44659 2.68775 0.506204 27.8942 -1386.32 13.017 -436.318 4.85851 20.0561 3.43107 -128.494 -1337.04 -102.136 -440.812 -37.2653 -57.4306 -35.713 -143.781 -722.24 -1641.98 -0.287971 0.0183353 -1.88913 -2.47038 0.712113 2.48757 -4.90326 -0.208853 -1.77032 -0.198083 -1.05083 0.998842 -0.497012 0.371636 -0.380311 0.180483 76.8837 -1.66322 24.1175 -2.1566 14.5325 -92.959 1.13869 -33.0306 0.849028 -20.1234 -51.248 -0.497926 -17.323 -0.280571 -10.1257 -62.8979 -1.82077 -22.1817 -0.637312 -1.74625 -0.646161 -8.23615 34.496 -10.6866 12.3404 -3.76296 -8.17326 -3.69948 4.69282 -2342.95 30.4007 -752.886 12.4401 39.2265 9.98652 -233.751 -2626.53 9.8576 -915.001 2.93346 6.34364 1.97378 -332.053 -718.004 -2181.45 -0.27228 0.0370503 -1.85457 -2.38463 0.659722 2.4284 -4.70085 -0.202931 -1.6989 -0.192406 -1.00817 1.38469 -0.482897 0.499466 -0.369381 0.258669 75.1075 -1.61525 23.5687 -2.09431 14.2025 -90.0488 1.11114 -32.0032 0.828852 -19.498 -48.6344 -0.483353 -16.444 -0.270581 -9.60436 -60.5809 -1.76916 -21.3741 -0.619262 -1.69624 -0.627851 -7.94253 42.4358 -10.3831 14.9698 -3.6561 -7.93835 -3.59443 5.55738 -2285.08 29.5207 -734.403 12.0817 38.0889 9.69715 -228.086 -2547.28 9.66203 -887.48 2.87813 6.23277 1.94547 -322.12 -693.155 -2090.21 0.0183538 0.00118965 0.124668 -0.0418618 0.149586 -0.150977 0.314169 0.0483299 0.048623 0.115665 -0.0346581 0.0482899 -0.0422976 -0.0585897 0.108757 -0.20062 -5.06399 0.220285 -2.3352 -0.10481 -1.59885 -1.5802 -1.92861 -0.548663 -1.23416 -0.504808 -10.8996 -0.912469 -4.06072 0.151371 -2.96004 4.03726 0.416221 0.868184 0.127958 0.994517 0.14231 -0.0304254 1.52735 -0.909846 -1.09761 -0.3416 2.34057 -0.354803 -1.44055 154.222 -4.25067 64.7136 -1.30611 2.42683 -1.25177 30.3851 -44.6947 -36.547 -15.328 -10.4863 -23.4254 -12.1263 -5.35912 46.1279 148.797 0.0177358 0.000890048 0.121442 -0.0409276 0.145865 -0.146908 0.304497 0.0469805 0.0469614 0.112437 -0.0338764 0.0412103 -0.0411214 -0.0588705 0.105719 -0.196177 -4.92785 0.214119 -2.27178 -0.101917 -1.5553 -1.54052 -1.87488 -0.53483 -1.19979 -0.491617 -10.612 -0.887028 -3.95294 0.147119 -2.88079 3.91686 0.404601 0.841351 0.124386 0.96676 0.138336 -0.0304623 1.3614 -0.884544 -1.1082 -0.332099 2.27519 -0.344932 -1.41417 150.024 -4.13167 62.9434 -1.26952 2.35975 -1.2167 29.5495 -43.531 -35.5287 -14.9282 -10.1942 -22.7729 -11.7885 -5.21895 44.7745 144.226 0.0254655 0.00178446 0.172588 -0.0575644 0.204961 -0.20719 0.436225 0.0743533 0.192069 0.0956558 0.076592 0.0747927 0.1579 0.116824 0.265168 -0.0444399 -7.00871 0.189546 -2.01084 0.26888 -1.23433 -2.1714 -0.714288 -0.989144 -0.690289 -0.650751 -14.9288 0.853945 -4.99884 0.957746 -3.12348 5.60714 0.640044 2.27354 0.224026 0.824226 0.235589 1.03939 2.3925 3.39811 2.77537 1.18822 5.7064 1.23622 2.28972 213.429 -3.5419 64.7706 -1.20516 -5.04413 -1.25644 17.4194 -61.4022 -13.7341 -25.491 -3.76367 -13.2362 -4.13574 -11.9108 64.0725 207.323 0.0246821 0.00155119 0.167947 -0.0561195 0.199555 -0.201508 0.423432 0.0722786 0.186502 0.0929863 0.0743283 0.068758 0.153493 0.112246 0.257769 -0.0439947 -6.81674 0.184244 -1.95594 0.26136 -1.20062 -2.11387 -0.694405 -0.962568 -0.671069 -0.633213 -14.5237 0.830121 -4.8632 0.931012 -3.03864 5.44537 0.622184 2.20833 0.217775 0.801224 0.229015 1.00979 2.2408 3.30328 2.66958 1.15506 5.54717 1.20172 2.21636 207.547 -3.44281 62.9881 -1.17143 -4.90302 -1.22129 16.9417 -59.7466 -13.3518 -24.7991 -3.65894 -12.8677 -4.02064 -11.5849 62.2394 201.251 -0.248118 0.0319538 -1.326 -0.94173 -0.421089 1.43833 -4.24341 -0.169758 -1.29004 -0.101365 -0.792064 1.43785 0.0505381 0.799134 0.03308 0.523897 53.8901 -3.14467 18.404 -1.81953 10.7131 -35.4501 0.787522 -12.0217 0.331794 -7.46926 30.8387 0.250026 10.2574 0.295664 6.5032 -54.5144 -1.48167 -17.1491 -0.493608 -0.910928 -0.498385 -4.98727 47.0833 1.09732 22.5883 0.472704 0.724382 0.435023 12.2488 -1641.49 61.4824 -557.901 20.5533 33.7496 20.4758 -192.488 -1001.75 10.416 -338.149 7.74811 2.56886 4.61483 -115.593 -622.766 -1854.49 -0.238908 0.0368099 -1.29443 -0.91043 -0.419068 1.40127 -4.10543 -0.164994 -1.24747 -0.0984919 -0.76598 1.52141 0.049204 0.818155 0.0322537 0.534162 52.4971 -3.05649 17.9278 -1.76814 10.4368 -34.3664 0.766816 -11.6546 0.323588 -7.24176 30.3325 0.243257 10.0897 0.288064 6.39322 -52.8257 -1.4401 -16.6143 -0.479759 -0.885131 -0.484398 -4.82907 48.4312 1.06834 22.8472 0.460088 0.706251 0.423448 12.2047 -1597.94 59.7579 -543.092 19.9766 32.7953 19.9015 -187.375 -972.026 10.1492 -328.12 7.53992 2.51696 4.49411 -112.168 -603.954 -1793.68 -0.248162 0.0319901 -1.32634 -0.942014 -0.420651 1.43845 -4.24425 -0.18705 -1.47044 -0.178368 -0.886208 1.43894 -0.121481 0.172666 -0.193875 0.146967 53.9037 -2.71614 18.3908 -1.96732 10.9014 -35.4611 -2.51533 -11.9037 -2.10457 -7.0074 30.8055 0.521265 9.76246 0.0243645 6.30896 -54.5255 -1.62989 -18.6968 -0.571541 -1.57096 -0.579601 -6.55801 47.1134 -2.60411 9.11045 -0.977256 -4.15914 -0.9451 -1.32962 -1641.9 52.7827 -557.677 17.5575 36.749 18.012 -192.339 -1002.07 -51.8353 -335.962 -13.7323 -43.3513 -16.8048 -113.416 -622.894 -1854.84 -0.238969 0.0368018 -1.29473 -0.910743 -0.418569 1.40136 -4.1064 -0.181804 -1.42289 -0.173348 -0.857528 1.52154 -0.118017 0.208849 -0.188372 0.167557 52.5095 -2.63991 17.9146 -1.91181 10.6197 -34.3779 -2.44392 -11.5402 -2.04483 -6.79292 30.2976 0.506929 9.60759 0.0243269 6.20386 -52.8378 -1.58418 -18.1192 -0.555518 -1.52675 -0.56335 -6.35614 48.4403 -2.52986 9.73854 -0.949434 -4.04108 -0.918185 -0.997213 -1598.32 51.3009 -542.869 17.0644 35.7111 17.5064 -187.228 -972.346 -50.3659 -325.998 -13.3415 -42.1225 -16.3281 -110.053 -604.09 -1794.08 -0.247477 0.0317664 -1.32205 -0.938075 -0.426815 1.43706 -4.23237 -0.168501 -1.339 -0.112861 -0.843667 1.43011 -0.0190819 0.510029 0.0876051 0.290324 53.73 -3.13471 19.0058 -2.02204 11.1575 -35.312 -1.09252 -12.0847 -0.668653 -7.31285 31.2566 -0.57644 10.7053 -0.35795 6.80849 -54.3722 -1.47083 -17.5529 -0.495606 -1.00936 -0.502137 -5.48821 46.8372 -0.400783 16.3409 -0.159209 1.89757 -0.15455 5.79691 -1636.61 61.287 -569.57 20.9391 37.8699 20.8047 -205.127 -997.85 -25.0005 -338.901 -5.79225 -16.2725 -8.06956 -117.322 -621.14 -1849.93 -0.238273 0.036658 -1.29062 -0.90685 -0.424686 1.40005 -4.0946 -0.163773 -1.29503 -0.109668 -0.816123 1.51455 -0.0184738 0.537332 0.0852584 0.307235 52.342 -3.0468 18.5129 -1.96499 10.8689 -34.2317 -1.06078 -11.7157 -0.64895 -7.0896 30.7406 -0.560156 10.5257 -0.347316 6.69037 -52.6866 -1.42956 -17.0065 -0.4817 -0.980814 -0.488045 -5.31593 48.2059 -0.38797 16.7787 -0.154196 1.84673 -0.149678 5.93437 -1593.21 59.568 -554.44 20.3516 36.8006 20.2212 -199.662 -968.22 -24.2793 -328.847 -5.62273 -15.7988 -7.83645 -113.848 -602.366 -1789.19 0.186538 0.379993 1.99477 1.88167 -0.972525 -2.57608 3.18287 0.465285 1.05499 0.106563 0.619949 16.2595 0.367735 5.6327 0.0993747 3.67548 -81.0694 2.68519 -27.1684 0.0728 -16.9468 70.8572 -22.246 25.7323 -11.0525 14.7105 70.5409 -0.11604 27.8325 -0.332084 18.7298 40.8581 4.00801 13.6013 1.46218 0.944887 1.35596 4.53771 523.79 8.01905 179.301 2.82567 2.27382 2.64874 62.8915 2469.36 -50.9682 828.766 -19.5506 3.31497 -19.3789 281.049 2002.52 -410.427 708.072 -150.49 -200.943 -140.209 263.485 466.577 2661.34 0.177917 0.360813 1.94723 1.82167 -0.930882 -2.50879 3.0648 0.452264 1.01573 0.103523 0.596699 15.6213 0.357366 5.41392 0.0964591 3.53583 -78.9725 2.60959 -26.4659 0.0698134 -16.5077 68.7392 -21.6274 24.9672 -10.7458 14.2715 68.0449 -0.113109 26.8795 -0.323787 18.1008 39.4674 3.89585 13.1377 1.42127 0.917949 1.31801 4.38263 505.208 7.79296 172.973 2.74601 2.2073 2.57403 60.693 2403.82 -49.5322 806.773 -19.0001 3.24192 -18.8336 273.592 1944 -399.015 687.429 -146.304 -195.368 -136.31 255.837 451.411 2573.55 0.236253 -0.723285 0.285427 4.72144 5.4523 -3.76755 3.97708 0.083486 1.5596 0.144305 1.06618 -31.5861 0.0467275 -10.3288 -0.126717 -6.13309 -11.9969 4.56041 -2.85258 3.88922 -1.10611 177.621 13.2344 59.4518 4.62128 37.3683 -398.293 -0.276544 -129.363 -1.56166 -78.1466 50.8205 0.740142 18.9858 0.146616 1.27571 0.247269 7.66863 -1024.43 0.794824 -337.42 0.307767 -2.99528 0.258623 -109.809 369.448 -92.0332 100.291 -33.8504 -78.2168 -29.378 17.208 5018.18 271.598 1679.19 89.9844 105.549 92.4622 564.457 579.009 -512.85 0.212892 -0.745214 0.317185 4.55287 5.37145 -3.68483 3.7224 0.0809465 1.46783 0.139947 1.0072 -31.6111 0.0448707 -10.3433 -0.123889 -6.14426 -12.4686 4.42974 -3.04442 3.77605 -1.24018 171.971 12.856 57.5611 4.48471 36.1856 -389.777 -0.270331 -126.622 -1.52284 -76.4901 48.1709 0.717689 18.0426 0.141926 1.23727 0.239745 7.31481 -1015.35 0.760745 -334.52 0.295014 -2.92692 0.247317 -108.926 375.511 -89.3958 103.003 -32.8812 -75.94 -28.5349 18.5997 4865.12 263.849 1627.97 87.4166 102.46 89.8247 547.243 552.298 -565.102 0.249 -0.302753 0.728637 2.2835 2.90947 -2.12259 4.24244 0.410803 1.46372 0.264638 0.935039 -13.1932 0.206179 -4.40175 0.0149806 -2.63508 -29.7281 3.98666 -9.74167 1.95608 -5.36102 85.9497 -1.49288 28.5539 2.73704 18.0213 -212.306 -0.0608475 -71.6563 -0.783198 -43.2381 54.433 3.54763 18.6133 1.18634 2.31021 1.2127 6.53026 -427.595 4.34868 -142.72 1.45821 0.210377 1.46809 -47.6095 906.685 -79.6243 299.817 -25.6986 -37.9433 -26.6458 97.9001 2428.7 -17.4052 808.648 -6.48887 60.5182 -6.26132 269.158 621.441 982.969 0.236063 -0.309352 0.722506 2.20663 2.85377 -2.07138 4.07275 0.39927 1.40565 0.257137 0.898512 -13.1489 0.20023 -4.38711 0.0143106 -2.6267 -29.187 3.87422 -9.56693 1.89985 -5.27041 83.3041 -1.45453 27.6744 2.65795 17.4685 -207.311 -0.0596862 -69.9674 -0.763046 -42.219 52.4745 3.44803 17.9463 1.15304 2.24476 1.17865 6.29812 -422.634 4.22313 -141.066 1.41605 0.199082 1.42568 -47.0604 887.244 -77.3783 293.423 -24.9728 -36.851 -25.8942 95.8382 2356.27 -16.9819 784.528 -6.32861 58.7785 -6.10761 261.125 600.334 931.771 0.0871614 0.122009 0.453744 -0.966072 -0.137796 0.13521 1.51457 -0.0625423 0.435363 -0.0345875 0.249906 5.37927 -0.0857135 1.51542 -0.0724905 0.835398 -18.3072 -1.03966 -5.9998 -0.732271 -3.38537 -36.3171 2.49501 -12.1963 1.68197 -7.27271 10.4009 -0.627098 2.71057 -0.239087 1.32019 19.5601 -0.526409 5.94042 -0.163643 -0.281192 -0.17349 1.57111 175.007 -1.80815 52.4031 -0.654894 -1.51365 -0.637432 13.4179 556.28 21.8982 183.949 7.91354 15.9392 7.74726 60.4363 -1025.79 42.4954 -344.014 13.143 27.931 13.7584 -116.17 224.039 1105.9 0.0894247 0.130391 0.42997 -0.928804 -0.153891 0.137701 1.51256 -0.0607388 0.43673 -0.0335294 0.251121 5.48281 -0.0831679 1.55786 -0.070271 0.863107 -17.5709 -1.00969 -5.75648 -0.710534 -3.24478 -35.1096 2.428 -11.7911 1.6372 -7.03055 10.8366 -0.609187 2.87759 -0.231092 1.42979 19.3594 -0.511221 5.89053 -0.158911 -0.272548 -0.168475 1.56646 175.582 -1.75438 52.7642 -0.63546 -1.46718 -0.618508 13.6538 536.183 21.2678 177.276 7.6858 15.468 7.52454 58.2267 -993.511 41.3588 -333.193 12.7927 27.1925 13.391 -112.518 220.746 1093.68 0.0987829 0.136168 0.559218 -1.03086 -0.816374 0.422276 1.71427 -0.084146 0.586706 -0.0872723 0.357945 5.99167 -0.144048 2.12888 -0.223169 1.3114 -22.5866 -0.924788 -7.828 -0.377812 -4.41787 -38.7568 -0.536699 -13.0386 -0.207511 -8.21007 59.8165 0.0788796 19.2943 -0.948337 11.5832 22.1297 -0.710321 7.52569 -0.22044 -0.730775 -0.232576 2.59353 194.806 -3.05933 67.8151 -1.00929 -4.75073 -1.01533 24.4779 686.559 19.7529 235.672 7.48518 8.99644 6.92885 83.0812 -1094.74 -14.9489 -367.57 -5.55265 -7.93426 -4.95807 -124.322 253.418 1243.58 0.100834 0.144435 0.532238 -0.991536 -0.814017 0.416909 1.70765 -0.0817385 0.584173 -0.0847425 0.356341 6.08417 -0.139872 2.15623 -0.216742 1.32704 -21.7256 -0.898001 -7.53189 -0.36593 -4.24738 -37.4766 -0.519087 -12.6083 -0.199524 -7.94082 58.8912 0.0771093 19.0045 -0.920528 11.4101 21.8656 -0.68999 7.43434 -0.214119 -0.709573 -0.225909 2.56129 194.959 -2.97059 67.7897 -0.979946 -4.61387 -0.985837 24.4198 662.719 19.1818 227.52 7.26923 8.71822 6.7288 80.2275 -1060.45 -14.4821 -356.063 -5.38114 -7.67149 -4.803 -120.433 249.376 1227.97 0.0933579 0.130144 0.501227 -1.00807 -0.429067 0.278907 1.62138 -0.0715084 0.50951 -0.0426774 0.324632 5.73308 -0.127832 1.85336 -0.0413634 1.16827 -20.2317 -1.09941 -7.15913 -0.627597 -4.23106 -37.8975 0.693053 -12.5272 0.828406 -7.67217 31.6187 -0.945881 9.37977 -0.758022 4.87676 20.9358 -0.602584 6.7305 -0.189261 -0.349464 -0.193445 2.08903 186.467 -2.71209 60.9594 -0.923508 -0.840874 -0.878352 19.6044 614.846 23.195 214.047 8.53177 13.9278 8.03692 76.7567 -1070.44 8.33614 -355.222 3.402 11.6795 2.88133 -117.33 239.776 1181.62 0.0955834 0.138638 0.475809 -0.969338 -0.437611 0.27757 1.61755 -0.0694531 0.509198 -0.041391 0.323998 5.83405 -0.124107 1.88881 -0.0400064 1.18816 -19.4352 -1.06775 -6.88129 -0.608741 -4.06556 -36.6403 0.676378 -12.1109 0.807511 -7.41773 31.4835 -0.919067 9.36775 -0.735515 4.89136 20.7067 -0.585256 6.6619 -0.183809 -0.338893 -0.187868 2.07106 186.879 -2.63302 61.1343 -0.89655 -0.813047 -0.852675 19.6853 592.984 22.5278 206.49 8.28659 13.512 7.80593 74.0769 -1036.81 8.15368 -344.053 3.32382 11.3954 2.81783 -113.634 236.129 1167.83 -0.00363364 -0.0113281 0.0626778 0.123613 -1.09905 0.525473 -0.067092 -0.0183818 -0.0118093 0.00348114 -9.44244e-05 -0.517774 -0.130006 -0.1173 -0.0233516 -0.0270522 -2.5716 0.315429 -0.939471 -0.143365 -0.5364 4.63634 0.957232 1.74952 -0.10675 1.08538 79.9343 0.288365 26.7113 0.602007 16.6442 -0.883176 -0.158007 -0.204676 -0.0551463 0.0291227 -0.0500175 -0.00559816 -17.0375 -2.80103 -4.49361 -0.981046 -0.507065 -0.932295 -0.690231 78.577 -6.28973 27.9488 -2.29493 3.06372 -2.57144 10.3767 130.855 18.6181 47.5124 6.60776 -1.53183 6.27302 18.5052 -10.2108 -71.3267 -0.00463723 -0.013786 0.0635464 0.117736 -1.0637 0.509342 -0.0746914 -0.017883 -0.0146599 0.00336207 -0.0020183 -0.56302 -0.126417 -0.133966 -0.0227468 -0.0383041 -2.55299 0.306403 -0.931148 -0.139675 -0.532305 4.46123 0.929925 1.6854 -0.104279 1.04585 77.534 0.280223 25.9092 0.584903 16.1455 -0.939718 -0.153719 -0.226224 -0.0536478 0.028122 -0.0486637 -0.0146611 -17.8466 -2.72369 -4.7973 -0.953957 -0.493922 -0.906561 -0.814599 77.4636 -6.10967 27.5322 -2.22927 2.98454 -2.49815 10.2106 126.342 18.0873 45.8986 6.41964 -1.49864 6.0942 17.8922 -10.6218 -73.7222 0.000113934 0.00030564 -0.00139309 -0.00321448 0.0253372 -0.0114971 0.00204892 -0.0123839 0.00505486 -0.036503 0.00520444 0.0137571 0.0276531 0.0198323 -0.0918701 0.0138926 0.0570957 0.659418 -0.106262 1.02351 -0.168211 -0.120705 -1.21993 -0.0397672 -0.240775 0.0105214 -1.84306 0.836975 -1.42381 -0.397106 -1.30938 0.0267533 -0.106132 0.0464128 -0.030462 -0.312855 -0.0363899 0.041138 0.450525 0.595123 0.478356 0.221646 -1.9767 0.205702 0.380981 -1.74398 -13.3884 1.96017 -4.73771 -20.7802 -4.45229 2.29668 -3.4081 -23.0075 -1.12846 -7.48256 -4.55047 -7.68918 -0.369086 0.308091 2.0037 0.000132798 0.000352451 -0.00140644 -0.00307636 0.0245369 -0.011147 0.0021807 -0.0120382 0.00497731 -0.0354844 0.00509771 0.014564 0.0268825 0.0196769 -0.0893067 0.0137446 0.0565629 0.64103 -0.102941 0.994969 -0.163302 -0.116425 -1.1859 -0.0383525 -0.234049 0.0104126 -1.78824 0.813632 -1.38296 -0.386024 -1.27217 0.0276264 -0.10317 0.045662 -0.0296116 -0.304125 -0.0353741 0.0401745 0.46358 0.57854 0.473572 0.21547 -1.92155 0.19997 0.37322 -1.71685 -13.0151 1.89826 -4.6056 -20.2008 -4.32814 2.23016 -3.29582 -22.3656 -1.09123 -7.27379 -4.42336 -7.47463 -0.35686 0.313378 2.03529 -0.00217524 -0.00601678 0.0291408 0.0649707 -0.527222 0.2422 -0.039716 -0.0197815 -0.015585 -0.0263126 -0.0124523 -0.274228 -0.073072 -0.0999433 -0.116307 -0.0785035 -1.1967 0.340442 -0.335825 0.23866 -0.158519 2.43731 -0.323335 0.749244 -0.670846 0.505781 38.3429 -0.630311 12.765 -0.44597 8.04273 -0.521024 -0.169817 -0.194226 -0.0573279 -0.225951 -0.0587128 -0.0803502 -9.01566 -1.57424 -3.19106 -0.53256 -2.50507 -0.538611 -1.19997 36.577 -6.85804 10.9522 -2.1875 -4.77321 -2.23649 2.90865 68.7946 -5.7907 21.7657 -1.75792 -12.3912 -1.96231 6.47709 -6.01387 -39.659 -0.00267295 -0.00725073 0.0296504 0.0619307 -0.510145 0.2347 -0.0433942 -0.0192368 -0.0167573 -0.0255898 -0.0130785 -0.296742 -0.0710523 -0.107231 -0.113086 -0.0823813 -1.19017 0.330831 -0.335495 0.231847 -0.159588 2.34619 -0.314624 0.720607 -0.65239 0.486997 37.1871 -0.61278 12.3801 -0.433689 7.80099 -0.547514 -0.165141 -0.202583 -0.055749 -0.219744 -0.0570961 -0.0827679 -9.41323 -1.53073 -3.31886 -0.517845 -2.43571 -0.523724 -1.23908 36.1017 -6.66441 10.8301 -2.12566 -4.63691 -2.17332 2.88984 66.4397 -5.63497 21.0128 -1.71082 -12.0504 -1.90953 6.24748 -6.19774 -40.7688 -0.113884 -0.130336 -0.704596 0.719339 0.346389 0.135315 -1.96791 0.0472508 -0.616502 0.0643464 -0.329942 -5.70766 -0.0120321 -1.65463 0.0927653 -0.769591 28.5182 1.17492 8.86003 1.14334 4.91008 27.0396 -1.72419 8.99571 -0.735212 5.60176 -25.5027 0.384617 -9.05942 1.01604 -5.43573 -25.3682 0.39252 -8.13852 0.119312 0.531801 0.140984 -2.48056 -185.284 -0.297068 -56.471 -0.0763256 1.94742 -0.0287327 -15.2039 -867.471 -25.0905 -276.988 -8.53503 -24.8884 -8.30661 -84.3724 763.722 -29.1247 254.525 -8.18996 -11.0504 -8.74076 84.865 -290.3 -1337.72 -0.114308 -0.13574 -0.676416 0.691358 0.352021 0.126737 -1.94388 0.0458876 -0.609669 0.06248 -0.327017 -5.74296 -0.0118153 -1.67345 0.0900264 -0.78725 27.5497 1.1414 8.55464 1.11044 4.73772 26.1362 -1.67808 8.6949 -0.716354 5.41536 -25.3481 0.373567 -8.99283 0.986679 -5.39642 -24.9252 0.381184 -8.00034 0.115855 0.516355 0.136917 -2.44141 -184.301 -0.291339 -56.2939 -0.0750917 1.88984 -0.02881 -15.2478 -839.761 -24.3755 -268.079 -8.29159 -24.1738 -8.06984 -81.6172 739.608 -28.3497 246.485 -7.97399 -10.7733 -8.50953 82.1824 -284.47 -1314.7 0.132129 0.146494 0.879703 -0.728172 -1.14146 0.0772398 2.27973 -0.0260904 0.847621 -0.0774332 0.553739 6.39712 0.0980277 2.40901 -0.045289 1.52263 -35.6327 -0.596614 -11.656 -0.780574 -6.74636 -27.377 1.81132 -8.83707 1.06708 -5.68802 83.3741 1.15923 27.9364 -1.71982 16.7539 29.3733 -0.209193 10.5669 -0.0574621 -0.64088 -0.0708711 4.03188 207.474 2.15198 75.16 0.80414 -0.92011 0.735881 29.0184 1084.15 13.6617 358.07 4.49373 17.9449 3.768 117.202 -773.305 30.7242 -252.612 9.06143 17.2697 9.79063 -80.7245 336.048 1532.32 0.131829 0.150906 0.847149 -0.700418 -1.124 0.079601 2.24516 -0.0253201 0.833721 -0.0752061 0.544196 6.40155 0.0954053 2.4029 -0.0438834 1.51695 -34.4761 -0.579273 -11.2761 -0.757855 -6.5249 -26.4731 1.76266 -8.54367 1.03887 -5.50102 81.5721 1.1272 27.3321 -1.6709 16.3922 28.8027 -0.202993 10.3556 -0.0557382 -0.622427 -0.0687676 3.94766 205.622 2.09436 74.378 0.782552 -0.891381 0.716182 28.649 1050.61 13.2665 346.971 4.36333 17.4251 3.65813 113.555 -749.092 29.9023 -244.682 8.8204 16.8172 9.52937 -78.1762 328.807 1503.01 0.11145 0.127622 0.686862 -0.711263 -0.275044 -0.164112 1.92598 -0.00525371 0.709528 -0.0301579 0.436433 5.58966 0.122473 1.99331 0.0321701 1.23071 -27.7993 -0.823053 -8.8708 -0.924304 -4.80439 -26.7361 2.83709 -8.80391 1.81869 -5.30423 20.3046 -0.320279 8.10021 -0.915727 5.33418 24.8284 -0.0328172 8.87527 -0.00124716 -0.239182 -0.0172977 3.38248 181.462 2.67272 63.3301 0.969625 0.739897 0.925608 23.1238 845.591 17.9165 274.754 5.91365 20.3997 5.64875 86.4034 -755.15 50.1378 -249.956 15.7166 31.5025 16.8226 -82.1294 284.126 1309.56 0.111898 0.132991 0.659281 -0.683604 -0.282479 -0.15479 1.90275 -0.00506242 0.699974 -0.029246 0.430461 5.62588 0.119175 2.00189 0.0314225 1.23503 -26.8529 -0.799361 -8.56582 -0.897528 -4.63541 -25.8429 2.75991 -8.50906 1.76959 -5.1265 20.2882 -0.311028 8.05811 -0.88918 5.29633 24.3972 -0.0315183 8.71546 -0.001085 -0.231904 -0.0166821 3.31781 180.535 2.6007 62.9447 0.943465 0.722481 0.900659 22.9411 818.535 17.4018 265.922 5.74339 19.8105 5.48617 83.5965 -731.31 48.7762 -242.055 15.2905 30.6546 16.3658 -79.5269 278.441 1287.14 0.00596379 0.0151531 -0.0233307 -0.152791 0.874419 -0.416547 0.10678 0.0210271 0.0176451 -0.00358587 -0.00627297 0.680763 0.147869 0.139987 0.0279457 -0.0134693 0.972702 -0.329342 0.4575 0.149497 0.28925 -5.73744 -0.897884 -2.10414 0.0554349 -1.29016 -63.5839 -0.0540459 -21.3197 -0.134235 -13.0301 1.39233 0.180929 0.311436 0.0628754 -0.0296282 0.0567177 -0.0027761 22.2808 3.18646 5.56174 1.11119 0.607272 1.05684 0.58285 -29.8769 6.64197 -12.6974 2.42546 -3.09368 2.73944 -5.89506 -161.996 -17.6374 -57.6703 -6.33061 0.449944 -5.98166 -21.739 16.0234 101.558 0.00684324 0.0173558 -0.0251568 -0.14623 0.845588 -0.403534 0.112765 0.0204538 0.0201627 -0.00346505 -0.00427463 0.718267 0.143779 0.154954 0.0272103 -0.00172993 0.995849 -0.31994 0.461664 0.14562 0.291466 -5.53407 -0.872266 -2.03096 0.0543674 -1.24541 -61.6487 -0.052445 -20.671 -0.130196 -12.6341 1.43033 0.175995 0.328547 0.0611591 -0.0286235 0.0551749 0.00602689 22.8749 3.09833 5.81267 1.08046 0.591282 1.02761 0.702525 -30.0642 6.45232 -12.6868 2.35625 -3.01333 2.66156 -5.84735 -156.661 -17.1346 -55.7886 -6.15042 0.446416 -5.81117 -21.041 16.235 102.875 0.00797133 0.0146767 0.00835434 -0.124886 0.0136707 0.130452 0.140275 -0.0233426 0.0384308 -0.0565403 0.0197006 0.65447 0.0430573 0.199236 -0.167596 0.128308 -0.31884 0.787739 0.00608395 1.02783 0.176914 -4.69001 0.766744 -1.50912 0.851663 -0.996799 -0.929942 2.59885 0.390475 1.46817 0.717587 1.81904 -0.19917 0.536473 -0.0558209 -0.48319 -0.0701338 0.130596 21.3698 0.930943 6.72133 0.341765 -3.6006 0.289836 1.96446 9.50203 -15.9777 0.896328 -5.76083 -20.847 -5.33345 -1.16228 -132.426 13.8668 -43.1687 4.62241 15.5653 4.58786 -13.7069 20.8774 114.709 0.00858333 0.0163619 0.00614534 -0.119568 0.00974577 0.127927 0.143514 -0.022681 0.0397601 -0.0549467 0.0206058 0.681285 0.0418839 0.208734 -0.162887 0.133795 -0.269835 0.765939 0.0194162 0.999399 0.180184 -4.52462 0.745817 -1.45546 0.82829 -0.962009 -0.774999 2.52644 0.422705 1.42745 0.723595 1.8296 -0.193525 0.542091 -0.0542341 -0.469571 -0.0681464 0.133914 21.7436 0.90557 6.85781 0.33244 -3.49941 0.281955 2.01812 8.42275 -15.5356 0.597245 -5.60139 -20.2702 -5.18587 -1.22298 -128.081 13.4887 -41.7467 4.49637 15.1383 4.46281 -13.2514 20.8205 114.821 -0.00435591 -0.00801439 -0.00468438 0.0684145 -0.00659474 -0.0714863 -0.0766445 -0.0368309 -0.0210987 -0.0433864 -0.00474574 -0.357337 -0.110086 -0.105431 -0.160172 -0.0285796 0.179114 0.417403 0.0210285 0.444418 -0.0911001 2.56932 0.203629 0.812851 -0.188895 0.507316 0.444563 -2.19206 0.0893066 0.332124 -0.174317 -0.993866 -0.316182 -0.293973 -0.10463 -0.372658 -0.104161 -0.0745069 -11.6674 -2.37122 -3.59756 -0.787288 -3.44962 -0.777642 -1.00986 -5.34158 -8.48044 -1.001 -2.79088 -9.03142 -2.82239 0.226374 72.5473 4.15794 23.3875 1.09296 -3.29374 1.36457 7.23896 -11.4066 -62.6529 -0.00468842 -0.00893059 -0.0034785 0.065508 -0.00448254 -0.070098 -0.0783981 -0.0358094 -0.0218168 -0.0421853 -0.00540494 -0.371894 -0.10703 -0.110683 -0.155724 -0.0327157 0.152292 0.405667 0.013095 0.431895 -0.0930236 2.47884 0.1977 0.783887 -0.183834 0.489363 0.361966 -2.13096 0.0633513 0.322733 -0.183615 -0.999498 -0.307412 -0.296972 -0.101728 -0.362341 -0.101273 -0.0762167 -11.8696 -2.3054 -3.67349 -0.765442 -3.35382 -0.756062 -1.04071 -4.74952 -8.242 -0.823941 -2.71236 -8.77693 -2.74302 0.270728 70.1692 4.03726 22.6166 1.06091 -3.20579 1.32492 6.99726 -11.3743 -62.7071 0.304069 -0.102032 1.51361 1.3442 0.354283 -1.54678 5.19716 -0.111572 1.74062 0.000690881 1.11675 -4.48777 0.0300255 -1.8453 0.14257 -1.26264 -61.5375 0.0641493 -18.9605 1.033 -10.1342 50.5947 4.88503 17.5064 1.7228 10.5415 -26.0722 0.583756 -9.42586 0.859729 -6.54268 66.7534 -0.923717 22.3759 -0.347146 0.0574592 -0.321505 7.53938 -145.891 0.615943 -56.1829 0.171749 3.02933 0.232492 -23.8621 1874.65 1.38589 595.428 -1.02857 -17.33 0.295068 179.745 1429.66 98.3867 489.169 35.8299 37.7282 33.288 171.607 762.505 2069.51 0.292055 -0.108057 1.47976 1.29893 0.35941 -1.50835 5.02191 -0.108505 1.6819 0.000601324 1.07944 -4.55348 0.0290715 -1.85759 0.138444 -1.26582 -59.991 0.0616299 -18.4889 1.0032 -9.88626 49.0371 4.74683 16.9691 1.67313 10.2178 -25.8913 0.567158 -9.34558 0.834751 -6.4704 64.632 -0.898334 21.6646 -0.33759 0.0552541 -0.31267 7.29961 -145.929 0.596254 -55.9878 0.16608 2.94163 0.225145 -23.6558 1825.81 1.36206 579.981 -0.994604 -16.8265 0.29183 175.126 1387.03 95.6059 474.602 34.8183 36.6455 32.3472 166.51 739.012 1997.77 -0.232607 0.0712697 -1.12254 -0.927927 -0.829853 1.38785 -3.97839 0.158639 -1.47982 0.078658 -0.961012 3.1243 0.028906 0.796182 0.0833131 0.455415 45.625 1.16279 14.094 -0.154977 7.63059 -34.934 -4.10621 -12.1767 -1.39859 -7.49711 60.5847 0.49106 20.1708 0.73533 12.4784 -51.1108 1.33476 -18.3957 0.445285 0.634719 0.459831 -7.03776 101.457 0.642902 28.5659 0.155486 1.81937 0.234626 6.06134 -1389.77 -25.5965 -442.155 -8.63043 0.448409 -8.59006 -133.759 -987.205 -81.7537 -339.458 -28.9338 -29.9909 -27.115 -120.202 -583.89 -1608.29 -0.224031 0.0745234 -1.09617 -0.897455 -0.815574 1.35192 -3.84953 0.15424 -1.43253 0.0765056 -0.930567 3.14994 0.0281687 0.81165 0.0810772 0.465399 44.4528 1.13079 13.7347 -0.150071 7.43829 -33.8731 -3.99053 -11.8081 -1.35862 -7.27051 59.2177 0.47755 19.7161 0.71541 12.1954 -49.5318 1.29776 -17.8311 0.432939 0.617372 0.447084 -6.82404 101.054 0.626453 28.5799 0.151669 1.77051 0.228591 6.16366 -1353.04 -24.8914 -430.508 -8.39283 0.424046 -8.35342 -130.261 -958.039 -79.4518 -329.445 -28.1195 -29.1364 -26.3514 -116.666 -566.289 -1555.15 0.272157 -0.0845789 1.32704 1.13302 0.620362 -1.46409 4.65396 -0.087786 1.75149 -0.0603259 1.14805 -3.71227 -0.000522635 -1.04875 -0.0952598 -0.574058 -53.9409 0.0420868 -16.1875 0.705948 -8.67979 42.6533 2.64521 15.0438 0.389505 9.30681 -45.3754 -0.824421 -15.2229 -0.730864 -9.68022 59.7862 -0.72323 21.6929 -0.282656 -0.470896 -0.255857 8.46535 -120.598 -0.036123 -36.1684 -0.0141193 -2.08149 -0.0267411 -9.21634 1643.12 1.50143 513.109 -0.336232 -11.141 0.658593 148.568 1205.33 55.1816 417.786 20.1961 11.7746 18.289 150.039 682.976 1876.77 0.261923 -0.0888548 1.29628 1.09561 0.614285 -1.42678 4.5015 -0.0853707 1.69503 -0.0586959 1.11142 -3.75149 -0.000595283 -1.06719 -0.092714 -0.586765 -52.5635 0.0403668 -15.7788 0.685519 -8.46369 41.3541 2.56998 14.5875 0.377432 9.02509 -44.5184 -0.801663 -14.9349 -0.711226 -9.49265 57.9245 -0.703343 21.0227 -0.274867 -0.458212 -0.24882 8.20719 -120.306 -0.0369923 -36.1857 -0.0143824 -2.02583 -0.0266401 -9.30281 1599.87 1.47064 499.666 -0.322905 -10.8152 0.643957 144.719 1169.64 53.615 405.443 19.6237 11.4234 17.7697 145.622 662.262 1813.94 -0.0215377 -0.0363282 -0.0470914 0.395114 0.0115971 -0.370283 -0.378391 -0.040869 -0.121035 -0.0144568 -0.0670486 -1.62125 -0.222133 -0.508947 -0.132236 -0.284926 1.86038 0.332908 0.516442 -0.227038 0.179691 14.8493 -0.852569 5.1775 -0.911112 3.22152 -1.01 1.59057 -0.743282 1.04201 -0.699287 -4.90427 -0.352737 -1.59514 -0.125218 -0.127768 -0.120901 -0.499898 -52.9508 -4.79081 -16.9859 -1.69369 -2.85947 -1.62811 -5.19327 -56.1247 -6.83679 -16.6636 -2.52594 4.50194 -2.48014 -4.33803 419.386 -14.2174 144.241 -5.70043 -15.6311 -5.46106 51.147 -56.2725 -298.556 -0.0230493 -0.0406178 -0.0407753 0.379449 0.0202454 -0.362773 -0.385942 -0.0397557 -0.123739 -0.0140956 -0.0688614 -1.69014 -0.216007 -0.532867 -0.128636 -0.299932 1.70694 0.323186 0.467854 -0.221296 0.153907 14.3476 -0.829951 5.00381 -0.886666 3.11397 -1.30844 1.54601 -0.831724 1.01235 -0.745666 -4.92267 -0.343126 -1.60275 -0.121801 -0.124564 -0.117608 -0.503579 -53.9291 -4.65868 -17.3323 -1.64698 -2.78163 -1.58322 -5.32298 -52.4978 -6.63724 -15.5049 -2.45233 4.38837 -2.40798 -3.98129 406.038 -13.8428 139.666 -5.54874 -15.2134 -5.31612 49.5353 -56.0331 -298.612 -0.00324267 -0.00865505 0.0114402 0.0371357 -0.190696 0.0816288 -0.0576393 0.0187501 -0.027195 0.0458922 -0.0203082 -0.385403 -0.0370636 -0.160187 0.0996711 -0.112314 -0.475971 -0.812874 -0.0723877 -1.20423 0.00145531 1.3899 1.41324 0.459199 0.463285 0.278469 13.8474 -0.0509578 4.97964 0.0709424 3.36904 -0.749855 0.160336 -0.31899 0.0459093 0.39276 0.0544237 -0.152997 -12.5786 -0.800138 -4.87842 -0.301141 2.14135 -0.276049 -2.08469 14.6098 16.5223 3.13492 5.84781 24.4742 5.54995 -0.086302 39.2002 26.8083 13.0038 8.75371 8.87531 8.91707 4.27715 -8.61984 -55.9516 -0.00362431 -0.00959877 0.0122392 0.0350618 -0.183372 0.0787223 -0.0600779 0.0182212 -0.0277951 0.0446028 -0.0205648 -0.400155 -0.0360454 -0.164237 0.0968712 -0.114311 -0.485391 -0.790298 -0.0780083 -1.17078 -0.00322755 1.33156 1.37356 0.439848 0.450147 0.266749 13.3882 -0.0495787 4.81635 0.0688303 3.26034 -0.763622 0.155813 -0.321738 0.0446119 0.381725 0.052888 -0.152668 -12.7764 -0.778156 -4.92565 -0.292859 2.08119 -0.268464 -2.0879 14.663 16.0634 3.20256 5.68541 23.7943 5.39582 -0.0312099 37.7381 26.0557 12.5178 8.50792 8.62369 8.66671 4.11647 -8.67668 -56.2645 -0.022862 -0.0385048 -0.0495465 0.420014 0.00353172 -0.391634 -0.401631 -0.040941 -0.152798 -0.0412948 -0.0895199 -1.71832 -0.123926 -0.64003 -0.157562 -0.359609 1.95703 0.33252 0.764993 0.0895965 0.465066 15.7853 0.0699813 5.43544 -0.296239 3.33483 -0.432487 -2.1572 0.159553 -2.64169 0.129822 -5.20539 -0.353504 -1.9016 -0.121115 -0.35804 -0.127025 -0.74925 -56.1203 -2.67829 -20.1676 -0.92192 -3.40527 -0.948786 -7.72391 -59.0368 -6.833 -22.029 -2.1466 -1.93113 -2.07975 -8.74443 445.822 3.28689 152.044 0.11469 -3.94529 0.682548 53.067 -59.7269 -316.698 -0.0244607 -0.0430452 -0.042868 0.403381 0.012932 -0.383694 -0.409598 -0.0398273 -0.154973 -0.0401875 -0.0909223 -1.7912 -0.120543 -0.662534 -0.153261 -0.37388 1.79492 0.322783 0.707464 0.0864719 0.430102 15.2523 0.0667996 5.25284 -0.289 3.22308 -0.766223 -2.09723 0.0395156 -2.56864 0.0564474 -5.2245 -0.343885 -1.90373 -0.117817 -0.348435 -0.123566 -0.747012 -57.1545 -2.60518 -20.4734 -0.896762 -3.31232 -0.922869 -7.79917 -55.2076 -6.63304 -20.6799 -2.08339 -1.86457 -2.01858 -8.25094 431.64 3.17203 147.219 0.103753 -3.85455 0.6557 51.3908 -59.4693 -316.74 -0.158537 -0.124694 -1.02404 0.233044 0.413872 0.550703 -2.72585 0.0137452 -0.78574 -0.0178587 -0.428125 -5.41749 0.0593033 -1.46711 -0.0654249 -0.716022 41.5295 -0.495821 14.4693 -0.665401 8.8292 8.74518 1.62761 3.08187 1.36644 1.95178 -30.2804 -1.46199 -9.60672 -1.52608 -5.08381 -35.0808 0.100614 -10.669 0.0497287 -0.180264 0.0405733 -2.85076 -175.409 1.24012 -51.2229 0.471632 -1.45363 0.4419 -12.1313 -1264.08 8.25538 -435.451 4.23786 11.0574 3.03525 -154.807 246.864 31.7647 85.5224 10.9998 26.6599 10.4489 30.7061 -401.114 -1663.86 -0.155986 -0.125912 -0.991046 0.22243 0.410273 0.532848 -2.66586 0.0133383 -0.769208 -0.0173978 -0.419445 -5.36744 0.0575874 -1.45995 -0.0636788 -0.716377 40.2812 -0.482378 14.0355 -0.647365 8.56454 8.42374 1.58119 2.96998 1.32747 1.88167 -29.725 -1.42138 -9.43545 -1.48404 -5.00036 -34.2398 0.0976064 -10.4175 0.0482747 -0.175555 0.0393716 -2.78686 -172.69 1.2042 -50.5205 0.458013 -1.41478 0.429118 -12.0361 -1227 8.03297 -422.691 4.12246 10.7596 2.95324 -150.28 238.518 30.8594 82.6484 10.6865 25.9002 10.1509 29.6856 -391.105 -1624.87 -0.115073 -0.0897327 -0.732281 0.234922 -0.264138 0.706954 -1.97934 0.013992 -0.694715 -0.0161622 -0.44933 -3.9039 -0.054066 -1.52388 -0.109021 -1.07608 29.6924 -0.362574 10.656 -0.593525 6.54153 8.82291 -1.93328 2.69313 -1.41768 1.47914 19.1109 -1.08213 6.40349 -0.814427 4.09792 -25.4768 0.107435 -8.81248 0.0328429 -0.158283 0.0324512 -3.13786 -126.458 -1.18931 -46.9723 -0.456514 -2.37896 -0.398318 -18.8138 -903.733 6.06651 -317.628 2.90944 10.2969 2.52064 -116.826 249.127 -35.3379 78.4625 -10.2114 -25.8045 -11.2509 23.1032 -291.322 -1206.36 -0.113405 -0.0911008 -0.708204 0.224979 -0.250222 0.685179 -1.93735 0.0135824 -0.679776 -0.0157421 -0.439486 -3.87831 -0.0526089 -1.5092 -0.106045 -1.06282 28.7901 -0.352779 10.3338 -0.577401 6.34391 8.51291 -1.8802 2.59664 -1.37884 1.42497 18.3394 -1.05208 6.14519 -0.792147 3.93553 -24.8795 0.104272 -8.60472 0.0318716 -0.154131 0.0314883 -3.0632 -124.724 -1.15723 -46.2609 -0.444164 -2.314 -0.387585 -18.4895 -877.021 5.90377 -308.262 2.83059 10.0185 2.45252 -113.396 240.974 -34.3682 75.8713 -9.93191 -25.0981 -10.9425 22.3237 -284.167 -1178.83 0.182664 0.130958 1.2756 -0.0942598 -1.20933 -0.532814 3.13477 0.0314544 0.977652 0.0178858 0.586337 5.65756 0.0488584 1.8411 -0.0801894 1.124 -51.769 1.40708 -18.6071 1.19564 -11.5927 -3.53639 -0.331802 -1.28908 -0.0768528 -1.11088 88.1128 1.38492 28.3618 1.3725 15.5431 40.3181 0.289347 12.8956 0.0826587 0.184516 0.0917508 3.95883 182.84 1.08865 60.027 0.398846 -1.67788 0.376927 19.5055 1576.14 -26.3057 554.519 -10.5734 -21.2147 -9.26248 203.782 -99.8198 -6.69369 -35.3884 -1.04239 -1.81479 -1.96248 -13.2345 460.854 1868.66 0.178363 0.1293 1.23814 -0.0898833 -1.17897 -0.516893 3.05414 0.0305871 0.95267 0.0174027 0.571369 5.54269 0.0475218 1.80408 -0.0779194 1.10129 -50.2869 1.368 -18.0752 1.16251 -11.2615 -3.40482 -0.322111 -1.24211 -0.0743455 -1.07324 85.778 1.34636 27.6118 1.33445 15.1344 39.252 0.281362 12.5555 0.0803817 0.179505 0.0892215 3.85504 178.664 1.05885 58.6613 0.387919 -1.63036 0.366607 19.0648 1531.4 -25.5753 538.791 -10.2797 -20.6275 -9.00526 198.01 -96.4149 -6.49875 -34.1938 -1.01057 -1.75732 -1.90497 -12.7957 448.5 1819.69 0.0176216 0.0153809 0.131465 -0.250885 0.076227 -0.0486313 0.304539 0.0501031 0.087314 0.0026986 0.0228709 0.677434 0.248353 0.166627 0.12111 -0.00115857 -5.32355 -0.0939107 -1.70044 0.339448 -0.97105 -9.44513 1.62144 -3.14125 0.961769 -1.79256 -5.50563 -0.676175 -2.04889 -0.647079 -1.37302 3.92597 0.431378 1.19016 0.152262 0.0261837 0.144981 0.308169 22.0321 5.34851 6.07581 1.88404 2.6118 1.79407 1.14095 161.958 2.13797 52.659 0.807406 -6.57706 0.802867 16.6546 -266.911 29.3802 -88.934 10.8878 17.145 10.3569 -29.6524 44.9277 191.912 0.0176964 0.0163737 0.126457 -0.242642 0.0716955 -0.0465194 0.300899 0.0487128 0.0865085 0.00263459 0.0232204 0.689132 0.241444 0.172199 0.117756 0.0050277 -5.14784 -0.0911744 -1.64385 0.330138 -0.938396 -9.15822 1.57652 -3.04579 0.935202 -1.73782 -5.2645 -0.657265 -1.96247 -0.62887 -1.31706 3.85808 0.419407 1.17094 0.148036 0.02555 0.140958 0.304299 22.0758 5.19974 6.12624 1.83163 2.53947 1.74417 1.18274 156.888 2.07596 51.0042 0.784039 -6.39683 0.779673 16.1268 -259.024 28.5666 -86.3055 10.5861 16.6716 10.07 -28.7757 44.0312 188.807 -0.00340968 -0.00297292 -0.0251919 0.0481129 -0.0149624 0.00988821 -0.0589269 0.0305577 -0.0113005 0.109867 -0.00417217 -0.130943 -0.0488367 -0.0287909 0.316078 -0.0324691 1.0201 -0.241051 0.337891 -0.676416 0.13256 1.81129 -2.07303 0.607078 -0.840604 0.254013 1.08081 -1.13531 0.182519 -0.0575181 -0.0475458 -0.759658 0.261544 -0.18234 0.0743579 0.941106 0.0947184 -0.0138654 -4.25869 -1.05173 -1.1009 -0.388621 6.80013 -0.323273 -0.153169 -31.0342 4.84885 -10.3351 1.79459 13.6709 1.64569 -3.48051 51.1853 -38.8449 17.143 -12.958 -15.6549 -12.7198 5.74084 -8.6933 -37.1242 -0.00342421 -0.00316522 -0.0242296 0.0465299 -0.0140794 0.00946616 -0.058223 0.029704 -0.0113008 0.1068 -0.00424695 -0.133213 -0.0474782 -0.0299661 0.307258 -0.0327547 0.986373 -0.23435 0.326692 -0.65758 0.127784 1.75623 -2.01527 0.588626 -0.817208 0.24601 1.03371 -1.10365 0.171762 -0.0559448 -0.049639 -0.746524 0.254238 -0.179959 0.07228 0.914839 0.0920724 -0.0143933 -4.26734 -1.02247 -1.11276 -0.377809 6.61036 -0.314283 -0.163147 -30.0616 4.71407 -10.0108 1.7447 13.2902 1.59994 -3.37119 49.6721 -37.7626 16.6362 -12.5969 -15.2192 -12.3654 5.5711 -8.51987 -36.5238 -0.0542003 -0.0363561 -0.472428 -0.395428 0.465426 0.529042 -0.923097 -0.184197 -0.296219 -0.0456647 -0.166585 -1.52658 -0.362211 -0.494437 -0.0446423 -0.28705 19.214 -1.41271 6.62723 -0.807321 4.25751 -14.8763 1.74652 -4.90425 -0.478915 -2.8024 -33.7785 3.50834 -11.2301 2.48386 -6.528 -11.8423 -1.58457 -3.85862 -0.528282 -0.400525 -0.529105 -1.21858 -48.8636 -7.8037 -15.9889 -2.59023 -0.973075 -2.59973 -5.11939 -585.397 27.8378 -200.29 9.18508 15.2515 9.36074 -69.6448 -420.294 31.0607 -139.224 8.82475 -10.5715 10.9209 -45.8488 -135.19 -536.761 -0.0513007 -0.031858 -0.462538 -0.381347 0.44655 0.516138 -0.885455 -0.179042 -0.283963 -0.0443634 -0.159519 -1.40903 -0.352062 -0.455604 -0.0433388 -0.263963 18.7448 -1.37302 6.46484 -0.784415 4.15241 -14.4039 1.69857 -4.74823 -0.464922 -2.71261 -32.6218 3.41061 -10.8451 2.41497 -6.30264 -11.41 -1.54023 -3.71676 -0.513498 -0.389117 -0.514295 -1.17301 -45.8875 -7.58505 -15.0041 -2.51764 -0.944677 -2.52688 -4.79621 -570.424 27.0555 -195.16 8.92682 14.8182 9.09769 -67.8572 -407.487 30.2087 -134.979 8.58342 -10.2647 10.6211 -44.4484 -130.546 -516.282 +9 0.0429559 0.0272679 0.318574 -0.36175 0.257029 -0.23985 0.745125 0.0559735 0.302488 0.0969368 0.0805223 1.1318 -0.355452 0.348098 -0.296208 -0.0391351 -13.5869 0.164402 -4.37024 -0.632787 -2.55139 -14.2277 -2.57928 -5.46776 -1.68301 -3.38148 -17.5442 1.18866 -6.35993 1.04772 -4.65965 9.70447 0.499984 3.71386 0.21742 0.860245 0.213063 1.58022 35.3791 -7.4091 11.1942 -2.54609 -6.17325 -2.51045 3.31684 434.446 -2.40448 141.545 -0.805872 14.7953 -0.633241 45.0304 -419.56 -55.1686 -155.244 -19.9984 -36.4376 -20.5677 -63.2152 112.378 409.833 0.0414751 0.0258363 0.310334 -0.352248 0.250921 -0.233519 0.721845 0.0543958 0.293206 0.0942086 0.0777711 1.08615 -0.345514 0.333688 -0.287928 -0.0408451 -13.2209 0.159688 -4.25271 -0.615197 -2.48288 -13.8416 -2.50745 -5.31886 -1.63618 -3.28939 -17.09 1.15534 -6.1943 1.01833 -4.5367 9.41173 0.485893 3.6028 0.211299 0.836037 0.207063 1.53358 34.0971 -7.20195 10.7834 -2.4749 -6.00068 -2.44026 3.19133 422.589 -2.33479 137.684 -0.782527 14.3838 -0.614752 43.804 -408.053 -53.6314 -150.979 -19.4414 -35.423 -19.9946 -61.4739 109.048 397.303 -0.0231454 -0.0133328 -0.175992 0.200813 -0.160172 0.148901 -0.401234 -0.10708 -0.188295 -0.18961 -0.0636383 -0.551589 0.134623 -0.239661 -0.134725 -0.111022 7.50735 0.0616426 2.42131 0.673957 1.37443 7.89921 1.84316 3.38558 1.07022 1.94293 10.9352 -0.135773 4.06781 -0.556136 2.71566 -5.22455 -0.937626 -2.22022 -0.32879 -1.65696 -0.375516 -1.0617 -17.2232 2.80464 -6.91131 0.824707 -2.81952 0.903909 -3.08391 -240.065 -1.92138 -78.3546 -1.1463 -15.0873 -0.70382 -25.0381 232.951 38.7116 93.0726 14.7433 22.8999 14.0843 42.1687 -60.4939 -216.209 -0.0222902 -0.0124618 -0.171572 0.195658 -0.156499 0.145018 -0.388199 -0.104073 -0.182418 -0.18429 -0.0614864 -0.52575 0.130866 -0.229476 -0.130941 -0.105822 7.30793 0.0599985 2.35712 0.655181 1.33812 7.6872 1.79184 3.29391 1.04047 1.89046 10.6567 -0.13195 3.96319 -0.540521 2.64523 -5.06261 -0.911302 -2.1528 -0.319559 -1.61047 -0.364975 -1.03019 -16.5239 2.72635 -6.64523 0.801696 -2.74033 0.87868 -2.97325 -233.573 -1.86933 -76.2374 -1.11478 -14.6669 -0.684673 -24.3628 226.608 37.6333 90.5279 14.3326 22.2629 13.692 41.0093 -58.6641 -209.37 0.16796 0.0756109 1.33285 1.23792 -1.13447 -1.51234 2.89829 0.344917 0.967858 0.145963 0.602648 3.04249 -0.0442937 1.1597 0.0621629 0.862407 -56.9343 1.90731 -17.9896 0.157403 -10.7499 48.5637 -3.17687 17.9676 -0.403209 10.7605 77.045 3.49848 26.6318 2.11368 16.3977 37.681 3.04951 12.6102 1.13123 1.33814 1.08403 4.2132 94.0987 -0.88905 34.4323 -0.113442 1.33058 -0.266753 13.527 1821.45 -36.0363 586.553 -11.6832 2.13782 -11.072 181.952 1430.88 -47.2299 515.808 -26.0647 3.49879 -18.362 199.011 435.963 1484.85 0.15872 0.0625888 1.30665 1.19298 -1.08489 -1.47628 2.77771 0.33509 0.927508 0.141655 0.577669 2.72956 -0.043321 1.05111 0.0601804 0.792442 -55.5771 1.8521 -17.5651 0.150853 -10.4968 47.0019 -3.09435 17.3955 -0.396756 10.4167 74.2805 3.40005 25.6822 2.05361 15.8153 36.2834 2.96266 12.142 1.09903 1.29875 1.05314 4.05622 86.708 -0.869744 31.8787 -0.112109 1.28827 -0.261121 12.6156 1775.49 -34.9888 571.816 -11.3433 2.12362 -10.7496 177.422 1386.84 -46.034 500.009 -25.3835 3.30568 -17.8943 192.964 420.779 1426.08 0.185833 0.13205 1.2697 -0.0690829 -1.10439 -0.55766 3.22365 -0.0912019 1.08526 -0.0172987 0.602556 5.48538 0.191604 1.84327 0.081396 1.02675 -54.1535 -0.402403 -18.1583 -0.0362039 -10.8798 -2.74226 -2.3984 -0.649609 -2.03276 -0.977337 75.2227 -1.86815 26.5057 -1.39944 16.4067 41.9852 -0.732943 14.1267 -0.333627 -0.0718913 -0.269636 4.83509 171.516 4.06825 57.531 1.24231 1.76025 1.33441 19.3511 1731.59 12.9585 579.93 1.48768 5.98788 3.5743 195.207 -81.1142 -48.0133 -22.0603 -16.2716 -40.6095 -15.7874 -3.31624 486.192 1817.57 0.179458 0.125536 1.23702 -0.0697987 -1.06887 -0.543668 3.12319 -0.088691 1.05144 -0.0168713 0.583589 5.27296 0.186169 1.77199 0.0790542 0.986165 -52.6982 -0.391599 -17.6702 -0.0357433 -10.5875 -2.71756 -2.3329 -0.649206 -1.97708 -0.960939 72.9594 -1.81595 25.7108 -1.36047 15.9154 40.721 -0.712793 13.7014 -0.324418 -0.0703737 -0.262224 4.68962 165.484 3.95288 55.5094 1.20704 1.70965 1.29657 18.6717 1684.41 12.6055 564.125 1.4493 5.83199 3.47739 189.887 -79.8667 -46.7014 -21.7921 -15.8285 -39.4968 -15.3573 -3.34566 471.808 1762.23 0.105179 0.079193 0.66634 -0.19429 0.371521 -0.73551 1.82746 -0.126185 0.753557 -0.0743375 0.488796 3.30756 0.227563 1.24201 0.308236 0.94434 -28.4035 -0.625647 -9.55477 -0.0410239 -5.75043 -7.63811 2.59385 -4.24568 2.20242 -2.94328 -25.3319 0.11638 -6.83606 -0.282237 -3.36087 23.8137 -1.06251 9.21435 -0.394259 -0.601289 -0.366602 3.93032 103.607 4.79282 37.4791 1.60465 6.47355 1.65833 14.3924 908.046 15.6315 304.77 4.31087 3.60871 4.88548 103.067 -225.207 48.5876 -109.087 15.0808 41.491 15.7755 -60.4084 275.838 1046.58 0.102233 0.0769734 0.647681 -0.188851 0.361119 -0.714914 1.77627 -0.122651 0.732452 -0.0722558 0.475106 3.21489 0.22119 1.20722 0.299604 0.917887 -27.6081 -0.608126 -9.28721 -0.0398754 -5.5894 -7.42424 2.52121 -4.12679 2.14074 -2.86086 -24.6226 0.11312 -6.64466 -0.274333 -3.26677 23.1468 -1.03276 8.95629 -0.383218 -0.584451 -0.356335 3.82025 100.705 4.65859 36.4293 1.55971 6.29226 1.61189 13.9893 882.618 15.1938 296.236 4.19015 3.50765 4.74867 100.181 -218.901 47.2269 -106.032 14.6584 40.3291 15.3337 -58.7167 268.113 1017.26 -0.172315 -0.130602 -1.11953 0.16513 0.636347 0.548069 -2.99248 0.042909 -0.937683 -0.038097 -0.5299 -5.44633 -0.200756 -1.77429 -0.0827305 -1.03644 47.73 0.201377 15.7185 -0.0152754 9.27685 6.49916 0.602191 1.75024 0.153562 1.07909 -43.3664 -1.12383 -15.4015 -0.486441 -10.2376 -38.9889 0.3176 -12.5126 0.200108 -0.403813 0.136682 -3.85949 -170.516 -4.25916 -56.029 -1.52181 -1.78792 -1.46563 -18.0442 -1526 -8.15278 -504.98 -0.464981 -4.27018 -2.24593 -166.083 191.699 13.8799 56.2387 6.12549 4.55237 5.28302 13.0857 -451.578 -1715.42 -0.167159 -0.126151 -1.08899 0.161253 0.61723 0.533179 -2.9058 0.0417195 -0.910459 -0.0370141 -0.51447 -5.27723 -0.195115 -1.71906 -0.0803961 -1.00408 46.4106 0.195869 15.284 -0.0146916 9.02055 6.33185 0.585797 1.70624 0.149614 1.05197 -42.1078 -1.09233 -14.9554 -0.472754 -9.94194 -37.8721 0.308812 -12.1538 0.194541 -0.392364 0.132894 -3.74857 -165.394 -4.13947 -54.3442 -1.47905 -1.73748 -1.42445 -17.5001 -1483.63 -7.92726 -490.961 -0.452884 -4.15392 -2.18393 -161.473 186.619 13.5004 54.7624 5.9575 4.43181 5.13846 12.7537 -438.715 -1666.13 0.0124947 0.0231013 0.0131459 -0.193611 0.0161097 0.202451 0.221428 -0.0196654 0.0799373 -0.0549892 0.0645367 0.98991 0.302715 0.3335 0.258384 0.204736 -0.534254 0.368041 -0.245479 1.18112 -0.260746 -7.58919 1.5384 -2.55218 0.960939 -1.51384 -1.03164 -2.12307 0.173044 -1.14186 0.42433 2.90429 -0.166677 1.02404 -0.07232 -0.472214 -0.0708845 0.376725 31.2701 6.33407 10.5064 2.12581 5.40709 2.12576 3.57327 16.8017 -7.80298 7.04114 -2.47866 -25.1243 -2.36784 3.31141 -223.546 27.8635 -75.5603 10.1158 17.1048 9.42883 -25.5641 33.75 173.165 0.0131292 0.0248208 0.0103626 -0.185961 0.0117954 0.198147 0.223779 -0.0190784 0.080573 -0.0534013 0.0644876 1.01161 0.294296 0.340676 0.251201 0.208945 -0.467819 0.358125 -0.221406 1.14851 -0.243043 -7.33287 1.49671 -2.46576 0.935079 -1.46222 -0.871045 -2.06351 0.212422 -1.1097 0.439183 2.89725 -0.161694 1.02033 -0.0701822 -0.458573 -0.0687823 0.374636 31.4264 6.1579 10.5571 2.06667 5.25676 2.06663 3.58876 15.2341 -7.59278 6.47742 -2.412 -24.4306 -2.30421 3.09593 -216.425 27.1107 -73.1504 9.8431 16.6464 9.17488 -24.7454 33.4502 172.045 -0.00640131 -0.0163236 0.024028 0.147813 -0.831718 0.392926 -0.115108 -0.0381156 -0.0585507 -0.0629377 -0.0447548 -0.704232 0.0830778 -0.323771 -0.00243867 -0.271937 -1.04761 0.92671 -0.239953 1.21659 -0.179199 5.79103 -1.59062 1.7926 -1.07157 1.30125 56.6502 0.132532 18.9424 -0.0539594 11.6233 -1.51687 -0.333319 -0.682374 -0.10747 -0.549662 -0.126527 -0.342206 -22.2942 1.72599 -9.29723 0.495017 -0.0589792 0.5293 -4.31989 33.741 -19.6644 8.9274 -6.98541 -25.8261 -6.27123 1.43693 170.551 -29.4539 54.6031 -11.6734 -19.7026 -11.8349 16.8395 -17.6679 -105.043 -0.00710435 -0.0179874 0.0255197 0.141677 -0.804964 0.380698 -0.11955 -0.0370807 -0.0594872 -0.0612182 -0.0450774 -0.728802 0.0806992 -0.329507 -0.00241738 -0.273233 -1.06441 0.900408 -0.248647 1.1821 -0.183502 5.58961 -1.54733 1.729 -1.0425 1.25655 54.9457 0.128731 18.3723 -0.0526183 11.2739 -1.54098 -0.324268 -0.685645 -0.104561 -0.534643 -0.123089 -0.340206 -22.5948 1.67657 -9.34599 0.480795 -0.0583091 0.514119 -4.30249 33.7794 -19.1062 9.00591 -6.78732 -25.094 -6.09321 1.5067 165.003 -28.6537 52.8106 -11.3559 -19.1694 -11.5125 16.2758 -17.7516 -105.444 0.00798527 0.0147398 0.00885717 -0.124457 0.00719394 0.130177 0.14152 0.0715253 0.0357429 0.046241 0.00697222 0.631673 -0.0340161 0.24748 -0.161813 0.136402 -0.360829 -0.636209 -0.0627701 -0.532917 0.043836 -4.87855 -0.323605 -1.41973 0.509498 -0.862705 -0.44774 -3.22561 -1.2359 -1.66466 -1.24189 1.85622 0.624029 0.521173 0.228744 0.405227 0.218042 0.103627 19.9544 -0.702407 7.42846 -0.159785 -3.37197 -0.167512 2.98961 11.3574 13.5874 2.56302 4.28552 11.3912 4.55009 0.0603925 -143.702 -7.88821 -44.2308 -3.60215 8.86817 -2.32547 -11.7805 21.5708 110.601 0.00839211 0.0158426 0.00706239 -0.119545 0.00451834 0.127406 0.143033 0.0695455 0.0365828 0.0449767 0.00790303 0.645632 -0.0330263 0.251127 -0.157248 0.138949 -0.317759 -0.618142 -0.0499981 -0.517695 0.0492696 -4.71389 -0.313647 -1.3704 0.495902 -0.83264 -0.350853 -3.13522 -1.17297 -1.61792 -1.18999 1.85182 0.606755 0.52257 0.222411 0.394146 0.212011 0.106144 20.0565 -0.681959 7.44132 -0.155054 -3.27684 -0.162565 2.9799 10.3368 13.2015 2.2565 4.16374 11.0658 4.42096 -0.0199096 -139.127 -7.6497 -42.8039 -3.49449 8.63304 -2.25388 -11.3848 21.38 109.892 -0.240118 0.0736978 -1.09905 -0.912077 -0.877894 1.29609 -4.16137 0.110507 -1.38752 -0.056166 -0.878793 3.13944 -0.242062 1.09806 -0.0654552 0.722138 46.912 -0.148171 15.3698 -1.59619 8.55846 -35.8019 -4.38655 -11.2092 -1.97222 -6.84271 60.0221 0.0483312 20.9774 0.467318 13.1037 -54.1809 0.883458 -18.1136 0.381918 -0.589031 0.324687 -6.07351 98.9823 -5.01569 34.1005 -1.54045 -1.33143 -1.65052 12.1127 -1500.44 -0.641146 -494.832 2.28329 29.4975 0.364488 -161.305 -1055.07 -97.4479 -340.295 -29.0253 -47.194 -27.2471 -102.278 -627.32 -1573.21 -0.230982 0.0774296 -1.07418 -0.881079 -0.862771 1.26314 -4.02388 0.107501 -1.34162 -0.0544756 -0.849877 3.17255 -0.235141 1.10776 -0.0634937 0.726264 45.7243 -0.143065 14.9815 -1.55036 8.34425 -34.6921 -4.26028 -10.8586 -1.91442 -6.6285 58.6638 0.0472238 20.4982 0.454695 12.8022 -52.4817 0.85949 -17.5452 0.371498 -0.571515 0.315881 -5.8827 98.7378 -4.87226 33.9902 -1.49633 -1.29147 -1.60332 12.0566 -1461.1 -0.643582 -481.872 2.2126 28.6471 0.347721 -157.088 -1023.42 -94.6516 -330.046 -28.1865 -45.8218 -26.4594 -99.1622 -608.172 -1520.01 0.190035 -0.0612064 0.870123 0.7007 0.95082 -1.18017 3.29323 -0.175453 1.19332 -0.0433931 0.825229 -2.60598 0.102907 -0.554897 -0.110588 -0.0892548 -37.1416 -0.446745 -12.2266 0.913657 -6.76265 27.5025 2.83596 8.52038 0.94588 5.20679 -64.9632 0.328474 -21.6967 -0.432379 -12.8001 42.877 -1.46365 15.1621 -0.522035 -0.296972 -0.513171 5.58728 -82.1494 2.1164 -20.8551 0.594296 -2.33884 0.650231 -2.64749 1187.95 12.5294 393.011 3.03963 -15.8923 3.92261 128.963 810.469 64.3662 259.627 20.7502 25.0658 17.7138 76.6981 496.436 1235.76 0.182764 -0.0641793 0.850539 0.676665 0.931844 -1.14982 3.18406 -0.170612 1.15421 -0.0422729 0.798636 -2.63088 0.0999099 -0.572069 -0.107595 -0.106447 -36.2034 -0.435007 -11.9182 0.887149 -6.59386 26.6456 2.75377 8.25216 0.917311 5.04271 -63.4048 0.319076 -21.1767 -0.420646 -12.4946 41.5291 -1.42328 14.688 -0.507639 -0.289481 -0.499031 5.41405 -81.8929 2.05473 -20.9542 0.57686 -2.27551 0.631231 -2.80223 1156.86 12.1951 382.731 2.95996 -15.4276 3.81807 125.595 786.068 62.5092 251.774 20.1482 24.3229 17.1978 74.3466 481.255 1193.76 -0.364009 0.160874 -1.83152 -1.8726 0.110015 1.74996 -6.29625 0.0488189 -1.99152 -0.022454 -1.26303 6.88279 0.0686943 2.43177 -0.110149 1.56426 78.241 -1.86915 25.4583 -3.15081 14.3012 -73.472 -3.50955 -22.8559 -2.03489 -13.3284 -7.06497 -1.82442 -0.626328 -1.06379 1.32138 -81.9238 0.308503 -26.4517 0.209986 -0.347728 0.160128 -8.16532 217.31 1.52106 75.3725 0.407783 -2.22215 0.504813 27.0456 -2503.15 33.4958 -821.775 13.455 59.6048 11.04 -265.283 -2164.87 -92.0083 -695.34 -20.1691 -57.2849 -22.737 -209.263 -948.225 -2213.99 -0.347384 0.171828 -1.79601 -1.8056 0.0816962 1.70988 -6.06405 0.047689 -1.91698 -0.0215119 -1.21618 7.01288 0.0671502 2.47156 -0.106721 1.5854 76.3862 -1.81425 24.8577 -3.05953 13.9687 -71.1285 -3.40213 -22.1182 -1.97104 -12.8949 -6.00671 -1.77267 -0.319875 -1.03276 1.45904 -79.1442 0.301924 -25.5478 0.20484 -0.335268 0.156409 -7.88138 217.966 1.48639 75.5149 0.398977 -2.15277 0.493283 27.0431 -2440.21 32.5034 -801.156 13.0602 57.8708 10.7133 -258.656 -2098.62 -89.252 -673.948 -19.5352 -55.5458 -22.0343 -202.732 -917.454 -2127.62 -0.00163511 -0.00459745 0.00759772 0.00376168 -0.0433353 0.0168775 -0.0293999 0.0166639 -0.00842669 0.0447565 0.000107198 -0.19774 -0.288279 -0.0668959 -0.164256 -0.0338103 -0.329822 -0.412913 -0.115058 -0.955994 -0.104232 0.142812 2.64071 0.0374072 1.36841 0.0631084 2.93954 -0.0492526 1.09356 0.0171338 0.722116 -0.387414 0.144206 -0.117573 0.063059 0.388077 0.0605882 -0.0323382 -6.25385 -6.02263 -2.107 -2.01989 -3.4324 -1.9818 -0.714151 10.6078 8.82758 3.64778 2.70501 20.4075 2.59668 1.30036 4.16094 51.9502 1.19753 19.0093 26.9305 19.184 0.271521 -4.51239 -28.1767 -0.00181411 -0.00500907 0.00793645 0.0031477 -0.0412395 0.0160931 -0.0305294 0.016189 -0.00884706 0.0434922 -0.000297308 -0.203487 -0.280219 -0.0687939 -0.159668 -0.0351337 -0.332339 -0.401438 -0.115763 -0.929328 -0.103688 0.128815 2.56644 0.0329459 1.32985 0.0592354 2.82714 -0.0478962 1.05284 0.0166107 0.695788 -0.39353 0.140095 -0.119982 0.0612674 0.377114 0.0588647 -0.0333647 -6.31437 -5.85424 -2.12675 -1.96342 -3.33653 -1.9264 -0.720541 10.5612 8.58226 3.62932 2.62989 19.8382 2.52457 1.29197 3.84789 50.4891 1.0969 18.4746 26.1717 18.6445 0.240448 -4.53341 -28.2393 0.0097859 0.0159367 0.0220109 -0.190937 0.0381357 0.166368 0.172919 0.0631068 0.0640177 0.10602 0.0395127 0.68232 -0.112712 0.257547 0.0414298 0.158397 -0.920836 -1.09943 -0.361319 -1.45511 -0.21916 -7.49147 -1.24679 -2.42306 -0.617597 -1.50287 -2.55573 -0.0962096 -1.13273 0.325702 -0.689318 2.26588 0.551475 0.812814 0.179066 0.925317 0.208139 0.308954 21.5478 -2.34517 7.81773 -0.689618 0.872924 -0.757415 3.0233 29.2532 23.5053 10.9174 8.10387 31.0998 7.43022 4.4133 -220.738 -26.8549 -72.7193 -9.98423 -13.9023 -8.55615 -23.6292 26.3189 128.166 0.0101682 0.0170682 0.0197842 -0.184105 0.0344919 0.162619 0.173779 0.0613637 0.0641414 0.103083 0.0395786 0.696162 -0.109516 0.261347 0.0403045 0.16059 -0.860727 -1.06838 -0.339733 -1.41405 -0.206088 -7.25248 -1.21094 -2.34524 -0.599601 -1.45463 -2.39634 -0.0934482 -1.07152 0.316707 -0.652187 2.25197 0.536242 0.806701 0.174126 0.899682 0.202388 0.305943 21.6325 -2.27869 7.82877 -0.670039 0.849209 -0.735938 3.01569 27.7025 22.8415 10.3673 7.87509 30.2222 7.22036 4.20786 -213.982 -26.0845 -70.4869 -9.69757 -13.4992 -8.3098 -22.8989 26.0122 127.064 -0.00343418 -0.00562523 -0.00768431 0.0663026 -0.0106965 -0.0585772 -0.0606899 0.0712007 -0.0116411 0.0572564 -0.00653098 -0.240849 -0.0359176 -0.0888552 -0.0111958 -0.0609101 0.321401 -0.599435 0.0808155 -0.39979 0.0313671 2.60131 -0.603853 0.628635 0.237918 0.355878 0.713593 -3.46418 0.427132 -2.06127 0.301809 -0.795294 0.617409 -0.191224 0.234868 0.495905 0.220041 -0.0137675 -7.60613 -0.753097 -2.71665 -0.181447 -0.236535 -0.200811 -1.02138 -10.2095 12.7503 -2.84486 3.87474 8.49039 4.11188 -0.582857 76.6473 -11.0545 21.0688 -6.22502 5.28863 -4.60521 3.79552 -9.23774 -45.0896 -0.00356997 -0.00602532 -0.00690002 0.063921 -0.00948659 -0.0572585 -0.0610056 0.0691982 -0.0119924 0.0556417 -0.00676241 -0.245749 -0.0349254 -0.0902586 -0.0108946 -0.061547 0.300271 -0.58274 0.0744998 -0.388704 0.0280377 2.51815 -0.587272 0.607508 0.231008 0.343739 0.662574 -3.36719 0.40475 -2.00359 0.287056 -0.790529 0.600045 -0.191753 0.228264 0.48192 0.213851 -0.0153757 -7.6363 -0.732293 -2.72184 -0.17646 -0.230169 -0.195281 -1.02001 -9.66509 12.3952 -2.67882 3.76688 8.25496 3.99736 -0.537611 74.298 -10.7514 20.4095 -6.05318 5.13566 -4.47862 3.66501 -9.13113 -44.7057 0.101588 0.139991 0.57209 -1.01728 -0.819638 0.401766 1.77639 -0.137413 0.652459 -0.174271 0.462532 5.91232 0.279651 1.66139 0.157134 0.913825 -24.3178 -1.67357 -8.08002 -1.22552 -4.58756 -39.934 4.87598 -15.4356 3.66801 -10.7955 56.0608 -0.685888 16.5968 -0.773078 8.93991 23.1975 -1.16079 8.27806 -0.383695 -1.47041 -0.39748 3.14865 185.884 5.91335 55.5552 1.84891 3.34768 1.89107 14.3519 776.702 37.6301 258.549 12.61 28.4541 12.7227 85.8694 -1176.87 83.3239 -437.226 29.9623 62.6994 29.5374 -177.716 268.985 1225.83 0.101314 0.142251 0.549762 -0.982971 -0.806772 0.394081 1.74898 -0.13347 0.641693 -0.169265 0.45417 5.8758 0.271971 1.658 0.152871 0.914197 -23.5023 -1.62568 -7.80883 -1.18999 -4.43192 -38.7014 4.74308 -14.9643 3.56803 -10.4691 54.8348 -0.666418 16.2475 -0.750933 8.75938 22.7419 -1.12746 8.11145 -0.372657 -1.42815 -0.386043 3.08257 183.373 5.75092 54.9001 1.79818 3.25679 1.83915 14.2518 752.086 36.5545 250.351 12.2497 27.6314 12.3594 83.1441 -1141.66 81.0623 -424.214 29.1508 60.9974 28.7366 -172.471 263.138 1201.24 -0.0977758 -0.135881 -0.530437 1.00414 0.545613 -0.305615 -1.71069 0.118381 -0.696862 0.142078 -0.526053 -5.7437 -0.247467 -1.98241 -0.280146 -1.32065 22.5391 1.1988 7.59287 0.842572 4.27769 39.415 -5.36559 14.7576 -4.18195 10.2478 -37.3848 -0.176926 -10.5694 -0.0421592 -6.09741 -22.3436 0.996654 -8.56866 0.353553 1.19233 0.347001 -3.60903 -180.634 -5.23921 -61.6812 -1.76315 -5.9147 -1.77209 -21.5019 -719.804 -27.3671 -241.822 -9.81909 -20.1207 -9.07111 -81.8538 1161.54 -93.1119 422.149 -32.9245 -72.9246 -33.0344 166.26 -259.108 -1184.68 -0.0977285 -0.138544 -0.50898 0.969933 0.540893 -0.300788 -1.68616 0.114967 -0.685204 0.137968 -0.516127 -5.71793 -0.240695 -1.97203 -0.272444 -1.31084 21.7672 1.16416 7.33322 0.817705 4.12947 38.1915 -5.21916 14.3035 -4.06771 9.93562 -36.6979 -0.172246 -10.3943 -0.041497 -5.99974 -21.9209 0.967881 -8.39695 0.343344 1.1578 0.336963 -3.53109 -178.396 -5.0958 -60.8966 -1.71487 -5.75205 -1.72356 -21.2157 -696.647 -26.5779 -234.048 -9.53658 -19.5301 -8.80976 -79.226 1126.66 -90.5795 409.524 -32.0314 -70.9388 -32.1369 161.323 -253.616 -1161.7 -0.0877931 -0.122829 -0.454335 0.940391 0.0888932 -0.0853473 -1.53715 0.0916468 -0.510685 0.067602 -0.308101 -5.19806 -0.221008 -1.45924 -0.167951 -0.801992 19.2957 1.35706 5.95235 1.29237 3.04758 36.9092 -5.8631 14.0093 -3.95827 9.17265 -6.24226 0.0866812 0.405641 -0.481888 1.22551 -20.0818 0.767603 -6.69778 0.271497 0.54956 0.266735 -2.23554 -163.536 -4.67996 -48.85 -1.61342 -3.56568 -1.50264 -12.5698 -616.121 -30.4779 -195.312 -10.3779 -29.3952 -10.4501 -58.4452 1087.66 -103.678 399.033 -35.1859 -69.1185 -36.7521 158.021 -232.907 -1067.78 -0.0880045 -0.125808 -0.435061 0.908015 0.0968817 -0.0866607 -1.5173 0.0889818 -0.50418 0.0655788 -0.304242 -5.18652 -0.214976 -1.46317 -0.16339 -0.806497 18.6157 1.318 5.73901 1.25492 2.93402 35.7568 -5.7027 13.5765 -3.85027 8.89077 -6.42467 0.0839811 0.274333 -0.468907 1.11867 -19.7209 0.745251 -6.57794 0.263589 0.533039 0.258948 -2.19589 -161.756 -4.55219 -48.4174 -1.56933 -3.46879 -1.46165 -12.5312 -595.892 -29.6018 -188.848 -10.0798 -28.5451 -10.1502 -56.4756 1054.87 -100.849 387.061 -34.2292 -67.2388 -35.7503 153.317 -228.135 -1047.99 0.000202647 0.000580815 -0.00286873 -0.00615071 0.0511238 -0.0236709 0.0037438 -0.010578 -0.00240264 -0.0364797 -0.011456 0.025546 0.196793 0.0217898 0.114089 0.0083931 0.123624 0.3221 0.0735117 0.824234 0.151973 -0.240661 -2.05608 -0.0633153 -0.982931 -0.13492 -3.48241 -0.6897 -1.94182 -0.92479 -1.46556 0.0497537 -0.0918217 -0.0150817 -0.0408033 -0.316817 -0.0405883 -0.0263807 0.813663 4.10996 0.548677 1.37553 2.38282 1.34441 0.36417 -3.9665 -6.87504 -2.01169 -2.03826 -17.579 -1.9401 -1.14312 -7.08459 -40.4904 -2.04835 -14.7979 -19.3774 -15.1902 -0.457849 0.581911 3.65783 0.000247557 0.000686147 -0.00291249 -0.00586401 0.0494936 -0.0229379 0.0040784 -0.0102799 -0.00218766 -0.0354557 -0.0110448 0.0273699 0.191285 0.0220282 0.110897 0.00866892 0.122807 0.3131 0.0723367 0.801175 0.148251 -0.231672 -1.99843 -0.060774 -0.95535 -0.130668 -3.37811 -0.67038 -1.88517 -0.898882 -1.42315 0.052178 -0.0892341 -0.0133763 -0.0396548 -0.307923 -0.0394457 -0.0252072 0.843905 3.99493 0.551034 1.33703 2.31615 1.30678 0.35991 -3.91179 -6.68293 -1.97419 -1.98132 -17.0872 -1.88591 -1.11741 -6.84197 -39.3551 -1.97588 -14.3829 -18.8336 -14.7643 -0.439746 0.598781 3.74704 0.00300382 0.00962616 -0.0534159 -0.102238 0.925017 -0.443712 0.0558795 0.0324314 0.0298054 0.0562272 0.026145 0.423361 -0.0703342 0.184751 0.00164314 0.151806 2.29911 -0.901442 0.69644 -1.16875 0.388804 -4.00037 1.41471 -1.22545 0.998727 -0.873817 -63.0148 -0.0929854 -20.5667 0.272006 -12.4226 0.744192 0.282842 0.345895 0.0923927 0.489918 0.107811 0.179056 13.4841 -1.46333 5.40993 -0.420384 0.0392411 -0.451585 2.40318 -73.7382 19.0247 -23.1082 6.60914 24.6861 6.07523 -6.72694 -117.764 26.5581 -37.4493 10.5328 18.6928 10.9263 -11.4065 8.7129 57.929 0.00375702 0.0113694 -0.0539743 -0.09748 0.895826 -0.430125 0.0615887 0.031554 0.0314155 0.0546933 0.0269083 0.453538 -0.0683151 0.193625 0.00164173 0.156011 2.27851 -0.875865 0.691564 -1.13562 0.386762 -3.8511 1.37628 -1.17842 0.971651 -0.841503 -61.1381 -0.0902959 -19.9531 0.26455 -12.052 0.786544 0.27519 0.357448 0.089901 0.476552 0.104891 0.181239 13.9843 -1.42132 5.55178 -0.408271 0.0390737 -0.438599 2.43417 -72.6063 18.4849 -22.7728 6.42171 23.9863 5.90282 -6.64296 -113.734 25.8377 -36.1506 10.2468 18.1869 10.6289 -10.9996 9.01788 59.479 0.0016631 0.00486996 -0.0246554 -0.0514435 0.436229 -0.203596 0.0307132 0.0375139 0.00815913 0.0290443 0.00703981 0.2139 -0.0244784 0.0484833 -0.0739248 0.0253704 1.0619 -0.519329 0.392789 -0.400285 0.23006 -2.01309 0.684861 -0.752019 1.42549 -0.483965 -29.716 -0.991416 -9.03721 -0.767581 -5.29094 0.40812 0.326497 0.118373 0.122681 0.253111 0.115201 0.0276846 6.80995 -0.508428 1.79556 -0.1185 -1.54129 -0.121823 0.288268 -34.065 10.9817 -12.1913 3.24153 8.42802 3.5614 -4.61575 -59.2637 12.8328 -21.5064 6.91451 27.5477 6.20323 -8.32265 4.77304 30.3297 0.00202903 0.00572517 -0.0249769 -0.0490695 0.422394 -0.197322 0.0334367 0.0364785 0.00913507 0.028251 0.00757944 0.228617 -0.0237686 0.0540461 -0.0718326 0.0288259 1.05373 -0.504622 0.388995 -0.388881 0.227976 -1.93836 0.666268 -0.724695 1.38601 -0.466548 -28.8286 -0.96361 -8.7656 -0.746005 -5.13157 0.427823 0.317486 0.125521 0.119293 0.246197 0.112024 0.0304548 7.05167 -0.493682 1.8898 -0.115014 -1.49766 -0.118244 0.32862 -33.5707 10.6707 -12.0035 3.1496 8.18784 3.46054 -4.53792 -57.2434 12.4849 -20.781 6.7253 26.7849 6.03374 -8.04652 4.90983 31.0431 -0.0881639 -0.124667 -0.451525 0.964022 0.142487 -0.136475 -1.54384 0.102323 -0.501413 0.0436668 -0.238059 -5.27629 -0.000191035 -1.61919 0.1077 -0.863475 19.1744 1.20041 6.57279 0.8479 3.77571 37.8369 -3.47533 13.1043 -2.14799 8.24965 -9.90042 1.18278 -2.53892 1.24357 -0.962501 -20.1701 0.860222 -6.62737 0.270928 0.341456 0.286315 -2.15812 -166.002 -0.0696217 -52.4683 0.177603 2.18986 0.0197031 -15.6601 -612.227 -27.1292 -208.098 -8.77236 -19.9103 -8.91741 -72.0231 1115 -56.4518 384.352 -25.3603 -33.3166 -20.1224 137.183 -233.936 -1076.71 -0.0884223 -0.127732 -0.432189 0.930853 0.1492 -0.136436 -1.5243 0.0993568 -0.495335 0.0423111 -0.236263 -5.26544 -0.000346675 -1.61961 0.104538 -0.866839 18.4948 1.16571 6.34108 0.822867 3.64115 36.656 -3.38188 12.6959 -2.09075 7.99307 -9.98806 1.14937 -2.59035 1.20822 -1.00962 -19.8111 0.835257 -6.51096 0.263029 0.330739 0.277972 -2.12112 -164.212 -0.071034 -51.9545 0.171521 2.1255 0.0180458 -15.5417 -592.042 -26.3464 -201.255 -8.51906 -19.3252 -8.66026 -69.666 1081.39 -54.947 372.775 -24.6794 -32.4407 -19.5868 133.056 -229.173 -1056.89 -0.0999005 -0.139109 -0.556729 1.02855 0.821572 -0.423713 -1.74726 0.102194 -0.610285 0.0719433 -0.383258 -5.87654 0.0627256 -2.25615 0.159342 -1.50564 23.6619 0.599679 8.20841 0.112777 4.97232 40.3765 1.4327 12.6216 1.01289 7.90292 -56.1956 1.98406 -18.591 1.44286 -11.0288 -22.8187 0.85536 -7.86943 0.286684 0.582163 0.297541 -2.7801 -184.774 1.23693 -67.8545 0.530866 3.2617 0.471761 -26.7572 -755.722 -14.689 -258.946 -5.39193 -4.67484 -4.74028 -91.0304 1189.91 40.8207 383.394 6.85793 29.4143 11.3592 118.039 -264.602 -1210.51 -0.099716 -0.141495 -0.534727 0.993838 0.808819 -0.415471 -1.72103 0.0992357 -0.600825 0.0698013 -0.377193 -5.84315 0.0608148 -2.23681 0.154741 -1.48987 22.8626 0.581849 7.93288 0.108384 4.80546 39.1295 1.38887 12.2284 0.981732 7.65713 -54.9714 1.92823 -18.1878 1.40195 -10.791 -22.3769 0.830568 -7.71533 0.278357 0.564753 0.288898 -2.7247 -182.339 1.19907 -66.8698 0.514937 3.16745 0.45749 -26.3147 -731.646 -14.2555 -250.722 -5.23362 -4.51762 -4.60042 -88.1553 1154.3 39.6045 371.878 6.63778 28.5357 11.0143 114.461 -258.906 -1186.51 -0.0944044 -0.132916 -0.498909 1.00593 0.433968 -0.280237 -1.65249 0.0836761 -0.461664 0.0205677 -0.25707 -5.62204 0.0690255 -1.76639 -0.0447727 -1.01469 21.1929 0.92685 6.82418 0.477124 3.98125 39.4834 0.54341 12.2658 0.105582 7.88767 -29.7782 1.06722 -10.5526 0.873762 -6.45719 -21.5868 0.696222 -6.44098 0.232268 0.138134 0.245481 -1.64067 -176.846 1.37157 -56.7532 0.542403 -0.99807 0.483505 -17.4666 -676.744 -21.462 -220.638 -7.1701 -12.2021 -7.25546 -70.3792 1163.54 23.0588 373.391 1.13731 11.3685 6.31039 114.605 -250.351 -1150.28 -0.0945368 -0.135867 -0.478127 0.97148 0.43271 -0.276239 -1.63033 0.0812304 -0.456841 0.0198565 -0.254829 -5.60396 0.0669286 -1.7635 -0.0436668 -1.01431 20.4543 0.899793 6.58457 0.462451 3.84043 38.2542 0.524248 11.8801 0.0996633 7.64077 -29.3157 1.03705 -10.3818 0.848758 -6.35176 -21.1918 0.675835 -6.33102 0.225446 0.133091 0.238276 -1.61859 -174.803 1.32974 -56.1365 0.526085 -0.973208 0.468839 -17.3034 -654.698 -20.8375 -213.426 -6.96153 -11.8324 -7.04472 -68.0621 1128.53 22.3355 362.106 1.07562 10.992 6.1052 111.106 -245.16 -1128.59 0.338223 -1.7076 -2.79607 1.67916 4.98374 2.24796 5.88819 0.661697 2.18063 0.938228 1.64735 -71.2523 0.244435 -22.8976 0.208054 -13.7098 119.256 -2.37354 39.7259 -2.07408 24.0724 66.0722 4.16614 27.8347 1.42971 20.6019 -339.634 -0.768868 -110.173 -0.761927 -65.1565 76.78 5.85723 27.5572 2.35356 8.29444 2.34814 10.5625 -2231.24 4.23056 -726.581 0.606943 3.55599 0.833109 -230.943 -3813.3 40.937 -1271.53 14.1518 32.7176 12.2354 -423.972 1948.7 102.655 769.058 44.9738 43.693 40.1641 338.86 889.649 -2804.53 0.331394 -1.65342 -2.72425 1.63812 4.83381 2.18868 5.74625 0.643264 2.12728 0.912082 1.60593 -69.1242 0.237746 -22.212 0.202368 -13.2992 116.054 -2.30602 38.6596 -2.01475 23.4262 64.3394 4.05322 27.0953 1.39249 20.0497 -329.769 -0.747066 -106.969 -0.74008 -63.26 74.8293 5.69405 26.8525 2.28795 8.06328 2.2827 10.2894 -2165.99 4.11535 -705.308 0.59102 3.45935 0.810849 -224.165 -3709.45 39.7682 -1236.91 13.7481 31.7748 11.8855 -412.428 1896.44 99.8544 748.31 43.7427 42.5248 39.0664 329.646 866.468 -2715.98 -0.591208 1.66786 0.566395 -5.0818 -6.67637 2.18211 -10.2327 -0.765072 -3.97122 -0.748682 -2.95444 69.8875 -1.15571 22.5334 -0.784046 13.1615 -23.9061 -1.38631 -8.41593 -0.382659 -4.46931 -199.578 1.50196 -67.8896 -0.934281 -43.8514 455.83 0.481751 144.724 1.8527 84.9121 -133.172 -6.83448 -49.3808 -2.43148 -6.75235 -2.61238 -19.7943 2191.57 -23.2739 715.242 -7.5334 -15.5963 -7.46088 228.359 761.741 31.4608 263.641 17.6296 10.4342 12.923 94.4135 -5882.51 -33.0772 -2003.54 -6.56776 -65.3663 -15.2218 -696.021 -1541.56 829.144 -0.56571 1.64265 0.528597 -4.91926 -6.52449 2.1334 -9.86846 -0.743317 -3.8339 -0.72728 -2.85573 68.3792 -1.12282 22.0524 -0.761613 12.8832 -22.7691 -1.34394 -8.02404 -0.367719 -4.24968 -193.592 1.4726 -65.8526 -0.898578 -42.5396 444.261 0.469173 141.073 1.80254 82.777 -128.768 -6.64022 -47.7711 -2.36236 -6.55947 -2.53816 -19.1631 2139.57 -22.6111 698.345 -7.31879 -15.1496 -7.24831 223.013 730.445 30.5041 252.929 17.1109 10.052 12.5368 90.6546 -5709.96 -31.9011 -1944.77 -6.2877 -63.3482 -14.7038 -675.595 -1492.53 839.8 -0.572767 1.4069 0.950293 -1.92166 -1.80164 -1.42511 -9.958 -1.32019 -3.63784 -0.989855 -2.63805 58.7243 -1.51242 18.4732 -1.095 10.9089 -40.5452 0.265665 -12.7537 3.65382 -6.46076 -75.5784 -1.95445 -30.339 -3.22531 -18.8193 122.746 2.60492 31.9313 0.7269 17.4031 -129.791 -11.6528 -46.1503 -4.44054 -8.84194 -4.35363 -17.3923 1839.13 -30.8634 590.577 -9.67311 -22.2166 -9.70505 182.083 1296.62 -2.38002 416.314 -2.00359 -73.9671 1.41165 128.046 -2228.72 -62.1576 -850.094 -46.3776 -81.2228 -41.2372 -363.124 -1503.55 86.5198 -0.558159 1.36406 0.927195 -1.87109 -1.74556 -1.38718 -9.69157 -1.28327 -3.54014 -0.962204 -2.56673 57.0078 -1.47015 17.9318 -1.06441 10.5889 -39.4847 0.257657 -12.4215 3.55082 -6.29496 -73.5255 -1.90175 -29.5111 -3.13652 -18.3057 119.117 2.53183 30.9727 0.706267 16.8768 -126.264 -11.3269 -44.8942 -4.31635 -8.59493 -4.23188 -16.9175 1786.12 -30.0009 573.536 -9.4028 -21.596 -9.43385 176.816 1261.9 -2.30125 405.189 -1.94347 -71.8813 1.37601 124.639 -2167.55 -60.4569 -826.715 -45.0942 -78.9782 -40.097 -353.104 -1462.38 78.6699 0.246193 0.0500169 1.53839 0.745478 -0.568361 -1.25779 4.26234 0.23153 1.38343 0.0857783 0.799326 2.00115 0.0519929 0.624114 0.208788 0.352607 -65.6671 3.03751 -22.2176 2.15563 -13.1899 29.229 -3.8017 8.17733 -2.01826 4.68439 38.5191 0.574624 11.814 0.14072 6.61648 55.4769 2.08973 18.2188 0.738338 0.848632 0.721045 5.88125 61.7677 1.10926 19.7101 0.320756 4.38132 0.280755 6.06181 2100.32 -59.4204 707.654 -20.1844 -39.6125 -20.1872 240.958 861.041 -65.5749 258.564 -26.781 -32.7995 -25.0188 65.4735 642.216 2003.21 0.235847 0.0403198 1.50378 0.716792 -0.5389 -1.22735 4.11299 0.224919 1.33461 0.0832079 0.770776 1.77185 0.0503331 0.548733 0.202757 0.307876 -64.0086 2.95108 -21.6557 2.09363 -12.8569 28.257 -3.70014 7.89592 -1.96542 4.52088 36.9787 0.55818 11.3281 0.136114 6.33745 53.6628 2.0301 17.6211 0.717267 0.823406 0.700441 5.68688 56.4198 1.07394 17.949 0.31037 4.25478 0.271494 5.4869 2045.35 -57.7272 689.122 -19.6095 -38.4685 -19.6124 234.641 833.911 -63.8349 250.293 -26.0681 -31.9534 -24.3536 63.2796 621.968 1934.03 0.158396 0.0417333 0.927154 0.312934 0.516353 -1.11696 2.74608 0.0497735 0.962345 0.0394303 0.657727 1.70833 0.193488 0.968986 0.116849 0.815448 -39.5571 0.924991 -13.4799 1.06511 -7.986 12.2716 1.44503 3.75003 0.844752 2.22694 -35.2996 0.326088 -11.0864 0.485952 -6.45724 35.7583 0.482939 12.3605 0.145442 0.409284 0.154834 4.36119 53.1503 4.06116 26.0758 1.39608 2.45871 1.42444 14.2128 1265.01 -16.5123 428.267 -5.77372 -18.8892 -6.117 147.133 361.521 32.2475 114.791 10.2737 19.4905 10.129 34.7786 414.044 1323.88 0.152597 0.0372877 0.904534 0.301086 0.507242 -1.08757 2.65734 0.0483293 0.931415 0.0382597 0.636873 1.59206 0.187989 0.91898 0.113504 0.778845 -38.5206 0.898546 -13.1262 1.03464 -7.77675 11.8673 1.40262 3.62431 0.81964 2.15181 -34.4935 0.316817 -10.8372 0.47208 -6.31343 34.6541 0.468978 11.9798 0.141214 0.397245 0.150336 4.22734 50.2329 3.94575 24.8679 1.35643 2.38834 1.38399 13.6548 1231.1 -16.0384 416.781 -5.60822 -18.3464 -5.94199 143.183 350.205 31.3063 111.169 9.97132 18.9161 9.83134 33.6623 401.555 1281.64 0.208258 0.0556359 1.23197 0.480582 0.0792 -1.15422 3.60989 0.0975323 1.07663 0.0749573 0.638827 2.27437 0.144524 0.702034 -0.0447035 0.291086 -52.5654 1.49552 -17.6957 1.4088 -10.4658 18.8494 0.34031 5.90836 -0.2473 3.04645 -5.53164 0.466484 -1.78121 0.510353 -1.67389 47.0037 0.913724 14.6107 0.252276 0.738897 0.268111 4.14131 70.7286 3.04541 22.4253 1.11691 -0.908888 1.05584 6.66698 1681.04 -27.6188 564.489 -10.4745 -24.9604 -10.0709 191.057 555.337 12.5939 179.246 6.98397 -0.42772 3.4135 54.6354 544.237 1742.2 0.200488 0.0494205 1.20222 0.46274 0.0845852 -1.12459 3.49197 0.0947294 1.04082 0.0727638 0.617477 2.11342 0.140362 0.649869 -0.0435548 0.263367 -51.1946 1.45287 -17.234 1.36843 -10.1932 18.2353 0.328027 5.71348 -0.242441 2.94299 -5.63593 0.453223 -1.81837 0.495687 -1.67963 45.5412 0.887514 14.1524 0.24499 0.717385 0.260372 4.00869 66.7168 2.95774 21.1184 1.08484 -0.885591 1.02549 6.25283 1636.12 -26.8289 549.402 -10.1757 -24.2419 -9.78361 185.948 538.091 12.1871 173.648 6.76755 -0.45637 3.29803 52.9031 527.726 1686.07 0.0692846 0.0455313 0.597822 0.504805 -0.58507 -0.669617 1.19487 -0.112264 0.426992 0.0617766 0.254573 1.85002 1.02441 0.565448 0.643006 0.376168 -25.5366 -1.47925 -8.63902 0.842579 -5.44574 19.7996 12.3777 5.98035 8.16788 3.34244 39.7549 3.2911 13.3463 3.6282 8.14487 15.5316 -0.953406 5.44079 -0.416096 0.565562 -0.350404 1.99488 57.4118 21.4148 18.084 7.21331 13.4478 7.21419 5.30814 816.967 33.5969 275.237 9.93484 -15.4944 10.7543 93.6044 583.333 249.504 183.843 91.0732 165.208 85.4363 53.0301 179.68 656.807 0.0653158 0.0393798 0.586057 0.486078 -0.560724 -0.653679 1.14378 -0.109195 0.409111 0.0599478 0.243821 1.69638 0.995599 0.515579 0.624891 0.345146 -24.9275 -1.43863 -8.43253 0.818025 -5.31467 19.1549 12.0282 5.78206 7.93698 3.22984 38.3702 3.19873 12.8814 3.5262 7.86168 14.9435 -0.927357 5.23697 -0.404675 0.548865 -0.340833 1.92157 53.6774 20.8126 16.8668 7.01048 13.069 7.01134 4.92135 796.349 32.6732 268.284 9.6623 -15.04 10.4586 91.236 565.223 242.46 178.089 88.5009 160.539 83.0229 51.3332 173.318 630.728 -0.00193512 -0.00168309 -0.0141103 0.0259988 -0.00879291 0.00621459 -0.0336307 -0.0846767 0.00425928 -0.121893 0.0144068 -0.0703454 0.131725 -0.0752478 0.0640806 -0.0519299 0.601414 0.336556 0.244855 0.815072 0.101476 1.02204 2.41936 -0.256406 1.3916 -0.336273 0.599407 0.0244369 0.164855 0.0517927 0.0620496 -0.438281 -0.736239 -0.0121082 -0.234146 -1.05975 -0.263222 0.084857 -2.20405 2.74995 -1.81705 0.816927 1.33742 0.830367 -1.29934 -19.2264 -7.22166 -7.35972 -2.39519 -17.4295 -2.24334 -3.10967 30.1341 47.8769 -1.61036 17.1921 27.5948 17.522 -8.49492 -5.07691 -19.9791 -0.00188286 -0.00164061 -0.0137104 0.0252663 -0.00853907 0.00603787 -0.0327057 -0.0823054 0.00413435 -0.11848 0.0139999 -0.0684725 0.128036 -0.0731729 0.0622859 -0.0504952 0.584471 0.32713 0.237964 0.792245 0.0986136 0.993334 2.35161 -0.249255 1.35263 -0.326874 0.582362 0.0237523 0.160151 0.0503419 0.0602594 -0.426154 -0.715622 -0.0118182 -0.227589 -1.03007 -0.255851 0.0824639 -2.14435 2.67293 -1.76684 0.794048 1.29996 0.807112 -1.26318 -18.6858 -7.0194 -7.15289 -2.32811 -16.9414 -2.18051 -3.02234 29.2885 46.5361 -1.56584 16.7107 26.822 17.0313 -8.25723 -4.936 -19.4269 -0.0215845 -0.0188186 -0.159522 0.293624 -0.0957399 0.0647133 -0.375252 -0.0906334 -0.103013 -0.0678445 -0.00725481 -0.787292 0.0267826 -0.28518 0.253393 -0.0433433 6.79841 0.259454 2.23067 0.190527 1.26825 11.542 1.26702 3.53142 1.37258 1.93937 6.52445 1.36265 2.24474 0.782365 1.74136 -4.89093 -0.794292 -1.44308 -0.287219 -0.598536 -0.274809 -0.343593 -24.6753 0.549619 -8.70738 0.0674517 5.28286 0.0738525 -3.2236 -217.327 -6.07945 -71.7429 -1.71959 -4.71505 -2.00595 -23.4394 340.3 28.5286 108.144 13.4095 29.7008 11.3429 31.7533 -56.6582 -223.164 -0.0210316 -0.0184157 -0.154928 0.285284 -0.0928561 0.0628294 -0.365192 -0.0880971 -0.100279 -0.065947 -0.00714388 -0.767836 0.0260295 -0.27806 0.246294 -0.042651 6.60532 0.252167 2.1673 0.185167 1.23219 11.2165 1.23146 3.43174 1.33409 1.88457 6.33483 1.32449 2.17955 0.760446 1.69119 -4.75786 -0.772065 -1.40398 -0.279182 -0.581796 -0.267119 -0.334414 -24.0384 0.534163 -8.48162 0.0655417 5.13486 0.0717633 -3.13939 -211.184 -5.90876 -69.7145 -1.67129 -4.58249 -1.94963 -22.7765 330.725 27.7282 105.1 13.0334 28.8679 11.0247 30.8587 -55.1054 -217.11 -0.641628 1.31759 0.357178 -0.598178 -1.37474 -2.15841 -11.156 -0.808342 -4.09626 -0.937497 -2.71475 54.9851 -1.44195 17.6765 -1.22057 10.7197 -15.2724 1.05694 -4.83236 0.868523 -2.54838 -23.5563 -4.74326 -10.603 -3.58883 -7.72982 93.6143 0.386439 29.1596 0.0968993 17.2114 -145.409 -7.22829 -51.884 -2.76563 -8.4163 -2.83494 -19.6797 1721.91 -29.4377 560.858 -9.10751 -24.8804 -9.18523 178.315 488.757 -21.2876 157.537 -6.14153 -17.036 -5.92695 48.8451 -694.945 -100.644 -287.604 -43.0151 -76.1063 -41.1276 -135.893 -1684.49 -718.807 -0.625444 1.2764 0.351555 -0.585465 -1.32923 -2.10044 -10.8591 -0.785771 -3.98676 -0.91133 -2.64192 53.3556 -1.40167 17.1515 -1.18649 10.4015 -14.9381 1.02663 -4.72821 0.843357 -2.49587 -22.976 -4.61297 -10.3332 -3.49023 -7.53007 90.7538 0.375435 28.2628 0.0938418 16.6809 -141.471 -7.02643 -50.4763 -2.68838 -8.18136 -2.75576 -19.1439 1671.81 -28.6155 544.526 -8.85318 -24.1857 -8.92872 173.112 477.059 -20.6764 153.79 -5.96454 -16.541 -5.75611 47.6998 -677.044 -97.8758 -280.082 -41.8297 -74.0124 -39.9941 -132.273 -1638.49 -705.44 0.581276 -1.18968 -0.333337 0.5277 1.37058 1.9002 10.1075 0.554657 3.91934 0.611296 2.7483 -49.6425 1.26765 -15.636 0.898591 -9.26503 14.2566 -2.2174 4.54618 -1.45166 2.23223 20.786 4.12391 9.5496 3.66115 6.81067 -93.3299 -0.367356 -29.6943 -0.285834 -17.2773 131.745 5.00509 48.8163 1.96976 5.55693 2.02294 19.6104 -1554.55 25.8634 -499.603 8.05443 18.2157 8.08954 -154.382 -456.285 46.1027 -147.823 13.9735 29.5622 14.1838 -46.3475 613.265 87.6004 257.602 39.8335 76.8748 37.9205 123.098 1526.23 664.777 0.566797 -1.15204 -0.328418 0.516994 1.32513 1.84948 9.84004 0.539191 3.81483 0.594265 2.67455 -48.1619 1.23226 -15.168 0.873522 -8.98739 13.9514 -2.15459 4.4503 -1.41016 2.18873 20.2839 4.01098 9.3095 3.56054 6.6368 -90.4755 -0.356884 -28.7819 -0.277483 -16.7446 128.192 4.8655 47.4949 1.91481 5.40208 1.9665 19.0767 -1509.13 25.1414 -484.981 7.8296 17.7076 7.86372 -149.847 -445.512 44.7964 -144.353 13.5771 28.7162 13.7817 -45.274 597.665 85.1974 250.925 38.7374 74.7597 36.877 119.838 1484.67 652.979 0.743797 -1.53856 -0.395081 0.743428 1.2916 2.61506 12.9305 0.771138 4.62909 0.785418 3.26175 -64.2178 1.56535 -20.7235 1.22085 -12.3956 16.8843 -1.6679 5.22969 -2.03002 2.96739 29.2634 5.98108 12.2394 4.54929 8.54591 -87.9554 -1.12917 -26.3507 -0.12092 -15.4139 168.53 6.93779 59.1027 2.60685 7.13834 2.68169 21.7082 -2011.15 31.9012 -656.721 9.98501 24.7839 10.0529 -209.954 -540.249 34.1789 -171.732 9.74968 41.6363 9.6475 -51.8489 863.184 126.766 338.911 59.4848 96.3302 55.1975 150.089 1952.3 795.615 0.724611 -1.49152 -0.388051 0.726329 1.24898 2.54411 12.5827 0.749603 4.50426 0.763503 3.17334 -62.3368 1.52161 -20.1156 1.18675 -12.0319 16.4975 -1.62053 5.11196 -1.9724 2.90166 28.517 5.81592 11.9216 4.42365 8.32198 -85.2722 -1.09738 -25.5388 -0.117217 -14.9375 163.935 6.74403 57.4892 2.53403 6.93913 2.60678 21.1144 -1953.11 31.0099 -637.754 9.70605 24.0916 9.772 -203.881 -526.952 33.2078 -167.535 9.47204 40.4538 9.37286 -50.6019 840.448 123.262 329.911 57.8367 93.667 53.6686 146.057 1898.7 779.563 -0.00212822 -0.00192208 -0.0155308 0.0318022 -0.00972865 0.00550276 -0.0370089 0.0263759 -0.00892815 0.083973 -0.0204879 -0.0804598 -0.34679 -0.0125261 -0.0397587 -0.0127606 0.661828 -0.135334 0.253487 -0.561248 0.208202 1.25007 -3.33478 0.274133 -1.32545 0.184359 0.662855 0.967087 0.0187628 0.739521 0.047305 -0.482403 0.228455 -0.131638 0.0997941 0.728603 0.0939937 -0.0297253 -2.52227 -7.24302 -0.542995 -2.4266 -0.831175 -2.30059 0.0313151 -21.1563 2.83086 -7.75831 0.932231 11.8982 0.824221 -3.06404 36.8564 -65.1574 9.583 -24.3705 -25.759 -23.3313 1.67844 -5.58856 -22.2257 -0.00207579 -0.00188547 -0.0150783 0.0308954 -0.00942809 0.00533872 -0.0360347 0.025637 -0.00869904 0.081621 -0.019927 -0.0785661 -0.337079 -0.0122954 -0.0386457 -0.0124756 0.642919 -0.131547 0.246263 -0.545534 0.202296 1.21475 -3.2414 0.266348 -1.28834 0.179129 0.643334 0.940003 0.0179156 0.718809 0.0457857 -0.469434 0.222055 -0.128133 0.0969986 0.708196 0.0913606 -0.0289544 -2.45914 -7.04019 -0.530298 -2.35864 -0.807906 -2.23616 0.0295974 -20.5559 2.75165 -7.53837 0.906144 11.5651 0.801159 -2.97734 35.818 -63.3329 9.31249 -23.6881 -25.0378 -22.678 1.63068 -5.43675 -21.6304 0.0380246 0.0277485 0.331612 0.253418 -0.362821 -0.348622 0.655912 0.308297 0.175263 0.025361 0.102176 1.13145 -0.383457 0.440938 -0.328566 0.264551 -14.1639 3.71447 -4.92966 0.517963 -3.10108 9.93822 -9.60459 4.13971 -5.27027 2.3502 24.6654 0.020488 8.57019 -1.3473 4.9271 8.52657 2.6903 2.4732 0.857011 0.23618 0.896408 0.576418 35.1552 -7.99419 13.0606 -2.34691 -6.84922 -2.50937 5.21762 453.12 -78.0187 155.598 -26.5475 -9.67307 -26.5932 54.8773 292.785 -185.679 114.641 -72.3452 -101.257 -61.7541 50.747 98.645 369.36 0.0358798 0.0243754 0.324974 0.243877 -0.348423 -0.340357 0.628161 0.299623 0.167202 0.0245981 0.0973857 1.04555 -0.372782 0.410472 -0.319422 0.246236 -13.8237 3.61001 -4.81047 0.502948 -3.02565 9.61187 -9.33715 4.00738 -5.12383 2.27427 23.8302 0.0198039 8.28167 -1.30977 4.75979 8.20628 2.61461 2.37655 0.832887 0.229109 0.871176 0.550994 33.0385 -7.77165 12.3165 -2.28162 -6.65861 -2.43954 4.94472 441.634 -75.8247 151.643 -25.8011 -9.39131 -25.8455 53.4751 283.642 -180.509 111.108 -70.3308 -98.4444 -60.0358 49.2131 95.1745 354.925 -0.0301556 -0.0276604 -0.225505 0.461016 -0.127659 0.0607898 -0.524451 -0.0941739 -0.12647 -0.0745179 -0.0500107 -1.15818 0.0464657 -0.21292 0.035307 -0.155372 9.60935 0.128767 3.13989 0.188961 1.81611 18.1212 1.07761 6.1182 0.746947 3.22349 8.69654 1.43722 3.50968 0.964471 2.15795 -6.83636 -0.827807 -1.86508 -0.310568 -0.660152 -0.282555 -0.351517 -36.3101 0.956088 -8.49827 0.230094 0.72445 0.253954 -0.467407 -307.174 -3.52131 -101.123 -1.14424 -4.95211 -1.23296 -32.89 534.272 26.8709 181.065 12.4957 18.9537 10.655 62.8469 -79.1994 -316.343 -0.0294258 -0.0271615 -0.218908 0.447845 -0.123634 0.0589283 -0.510761 -0.0915408 -0.123263 -0.0724367 -0.048815 -1.13151 0.0451576 -0.208882 0.0343121 -0.15218 9.33425 0.125115 3.04995 0.183615 1.76404 17.6087 1.04727 5.94512 0.725907 3.13215 8.43765 1.39696 3.40624 0.93744 2.0944 -6.65356 -0.804661 -1.81576 -0.301884 -0.641713 -0.274655 -0.342659 -35.4135 0.929171 -8.30047 0.223604 0.704034 0.246796 -0.467784 -298.444 -3.42173 -98.2487 -1.11187 -4.81228 -1.19812 -31.9546 519.21 26.1152 175.96 12.1446 18.4205 10.3554 61.0749 -77.0567 -307.918 0.0920054 0.13012 0.47382 -0.993237 -0.26301 0.224167 1.61097 -0.0156702 0.484438 -0.021948 0.293795 5.50623 0.143833 1.76097 0.0437682 1.06379 -20.1225 -0.770865 -6.81709 -0.589282 -3.99771 -38.9835 1.82297 -11.9549 0.345409 -7.50742 18.1241 0.85049 7.32859 -0.788355 4.42988 21.0465 -0.106192 6.57847 -0.026169 -0.151132 -0.054601 1.9023 173.228 3.07216 56.2392 0.920851 0.975822 0.948382 17.7994 642.511 18.0508 216.672 5.77611 14.4894 5.79927 73.738 -1148.79 23.613 -365.601 7.1688 -2.38561 8.12137 -108.871 244.098 1123.51 0.0922432 0.133241 0.453647 -0.959054 -0.266689 0.221793 1.59031 -0.0151276 0.479089 -0.0211962 0.290594 5.49331 0.139972 1.75887 0.0426925 1.06243 -19.4118 -0.74816 -6.57701 -0.57145 -3.85602 -37.7666 1.77592 -11.5774 0.338739 -7.27082 17.9931 0.826959 7.24979 -0.765735 4.38226 20.6695 -0.102316 6.46563 -0.0251146 -0.145708 -0.0527369 1.87321 171.327 2.98959 55.6503 0.896206 0.951625 0.922964 17.6314 621.382 17.5215 209.556 5.60648 14.0553 5.6292 71.3221 -1114.16 23.0303 -354.522 6.9983 -2.25979 7.9228 -105.528 239.107 1102.71 -0.10361 -0.14218 -0.606956 1.02895 1.14739 -0.524567 -1.81072 0.0282349 -0.625083 0.0535592 -0.40105 -5.99911 -0.247081 -2.28392 -0.0167688 -1.46193 25.8088 0.234112 8.84995 0.115921 5.39175 40.3971 -3.5828 12.7016 -1.13325 8.31526 -78.396 -2.08163 -26.0204 0.228751 -15.2556 -23.6413 0.211696 -8.08918 0.0811889 0.420931 0.0929777 -2.80293 -188.554 -5.2342 -68.8422 -1.76527 -0.417334 -1.76954 -26.9224 -824.421 -7.07178 -280.285 -2.93818 -4.9491 -1.96967 -96.9842 1190.56 -57.758 385.055 -18.6191 -12.765 -20.6514 118.322 -274.106 -1247 -0.103097 -0.143941 -0.584097 0.994731 1.12463 -0.513191 -1.78076 0.0273561 -0.614554 0.0519429 -0.394086 -5.95104 -0.240303 -2.26004 -0.0164265 -1.44511 24.9611 0.226608 8.56037 0.111546 5.21551 39.1596 -3.48586 12.3097 -1.10406 8.06001 -76.5202 -2.02358 -25.399 0.221885 -14.8932 -23.1596 0.205002 -7.92325 0.0786423 0.408132 0.0900895 -2.74497 -185.778 -5.09057 -67.7513 -1.71681 -0.408305 -1.72095 -26.4489 -798.671 -6.85353 -271.546 -2.84922 -4.78645 -1.90801 -93.9703 1155.13 -56.2073 373.558 -18.1233 -12.4576 -20.0976 114.759 -267.997 -1221.13 0.0859096 0.121717 0.433131 -0.948528 -0.0281697 0.0945256 1.5048 -0.0496396 0.444425 0.000672597 0.18355 5.1538 0.19204 1.50878 0.0254545 0.73906 -18.3896 -0.958974 -5.77799 -0.970316 -3.08257 -37.2272 5.65262 -13.238 2.34346 -8.6395 2.10771 1.00899 0.847384 -0.206062 0.0339128 19.6619 -0.40326 6.07548 -0.147479 0.0427897 -0.150324 1.69467 162.173 4.07452 49.7377 1.4071 0.589454 1.31738 13.7625 587.128 21.92 188.362 7.17678 22.4437 7.258 57.8706 -1097.02 99.4412 -384.931 35.4349 37.3027 35.0494 -140.779 228.053 1050.5 0.0862598 0.124934 0.41424 -0.915729 -0.0381967 0.0957014 1.4866 -0.0481478 0.440026 0.000788017 0.183333 5.14782 0.186825 1.51277 0.0248885 0.746198 -17.7305 -0.931025 -5.56803 -0.941841 -2.96712 -36.0621 5.49824 -12.8254 2.28077 -8.37174 2.41743 0.981013 0.947471 -0.199761 0.107819 19.3193 -0.391083 5.97525 -0.143034 0.0427577 -0.145786 1.6709 160.521 3.96381 49.3104 1.36882 0.576013 1.28161 13.7006 567.614 21.2828 182.06 6.96808 21.7874 7.04725 55.9063 -1063.89 96.7333 -373.329 34.4722 36.3158 34.0961 -136.549 223.473 1031.52 0.0130699 0.0222788 0.0226715 -0.230391 0.0321098 0.215989 0.231221 -0.02025 0.0655619 -0.0430066 0.0336942 0.954385 0.298203 0.294231 0.0723971 0.175454 -0.941515 0.379896 -0.30566 0.659376 -0.126602 -9.03616 1.66495 -2.86571 1.24694 -1.83968 -2.12572 -2.31785 -0.503036 -0.899233 -0.189583 3.03102 -0.171579 0.913158 -0.0752132 -0.367883 -0.0706653 0.240341 30.1451 6.23938 9.55827 2.08515 1.52271 1.9989 2.87058 29.8347 -8.02261 9.77816 -2.54591 -13.9651 -2.32151 3.14051 -266.22 29.8964 -86.5825 10.6668 22.3851 9.99506 -27.408 35.2128 174.667 0.0136423 0.0239107 0.0197343 -0.221816 0.0275279 0.211242 0.232898 -0.0196483 0.0664659 -0.0417565 0.0344268 0.974766 0.289907 0.301735 0.0704196 0.180018 -0.86608 0.36963 -0.280705 0.641353 -0.113141 -8.74137 1.61966 -2.77121 1.21302 -1.77937 -1.94063 -2.25284 -0.44679 -0.873869 -0.158786 3.01696 -0.166473 0.91139 -0.0729997 -0.357183 -0.0685747 0.241676 30.2847 6.0658 9.61938 2.02714 1.48111 1.94331 2.90036 27.9533 -7.80588 9.15491 -2.47724 -13.5834 -2.25905 2.93555 -257.944 29.0854 -83.8777 10.3781 21.7779 9.72477 -26.5424 34.842 173.33 0.00159111 0.00271914 0.00288922 -0.0281495 0.00239752 0.0266408 0.0281418 0.0647848 0.00498801 0.0652199 0.00962089 0.116438 -0.113945 0.0530653 -0.0669367 0.0450066 -0.120167 -1.10663 -0.0337075 -1.32744 -0.0425276 -1.10409 -1.25925 -0.0464172 -0.670174 -0.00933498 -0.155825 -0.0732943 -0.00349333 -0.991969 0.0848026 0.368875 0.563338 0.0851422 0.183202 0.567288 0.200391 0.00414541 3.67732 -2.37805 1.5245 -0.70343 -1.39652 -0.722901 0.697786 3.80982 23.5952 1.13561 8.04778 28.303 7.77251 0.278304 -32.5288 -25.0982 -4.60904 -8.83882 -13.4329 -7.79445 2.62979 4.28523 21.2768 0.00165928 0.00291399 0.00253173 -0.0271061 0.00188797 0.0260511 0.028333 0.0629747 0.00517749 0.0633989 0.00955282 0.118836 -0.110748 0.0534706 -0.0650561 0.0448847 -0.110907 -1.0756 -0.030794 -1.29021 -0.0401455 -1.06816 -1.22383 -0.0434052 -0.651286 -0.00801759 -0.136378 -0.0712302 0.0016691 -0.964168 0.0854896 0.367053 0.547598 0.0856174 0.178084 0.551449 0.194793 0.00499829 3.69252 -2.31132 1.52131 -0.683685 -1.35728 -0.702611 0.691479 3.5775 22.9335 1.06183 7.82209 27.5093 7.55453 0.256453 -31.5193 -24.3922 -4.44631 -8.59008 -13.0544 -7.57502 2.56791 4.23914 21.1081 0.00571469 0.0161669 -0.0261754 -0.0272869 0.220131 -0.0915801 0.102795 -0.0557188 0.0299014 -0.0409833 0.0149689 0.695472 0.0324843 0.208169 0.0822714 0.109489 1.13684 0.632576 0.431273 0.465384 0.271574 -1.05479 -0.829137 -0.411937 -1.38313 -0.295476 -14.9555 -0.0477762 -4.88982 0.0107223 -3.01998 1.35474 -0.48209 0.41495 -0.181427 -0.353448 -0.170835 0.114541 21.9967 0.687157 6.8448 0.173265 1.72601 0.17631 1.95597 -36.5689 -13.5758 -13.3145 -4.19062 -10.0302 -4.4057 -5.1784 -30.9238 -16.6234 -11.5767 -8.34487 -27.4318 -7.50023 -4.72295 15.7803 98.8441 0.00634986 0.0176257 -0.0273932 -0.0247235 0.210846 -0.0879124 0.106824 -0.0541291 0.0313859 -0.0397968 0.0159701 0.715914 0.0316215 0.215681 0.0800098 0.114454 1.14658 0.615176 0.433087 0.452727 0.272371 -0.989884 -0.804788 -0.388325 -1.34355 -0.279753 -14.4303 -0.046357 -4.71715 0.0105752 -2.91381 1.37682 -0.468334 0.4235 -0.176256 -0.343214 -0.165956 0.118168 22.2143 0.668893 6.93172 0.168736 1.67855 0.171695 1.99454 -36.431 -13.2023 -13.2377 -4.07548 -9.75733 -4.28448 -5.13253 -29.3626 -16.1357 -11.0152 -8.10263 -26.6469 -7.28203 -4.50766 15.8598 99.0888 -0.128178 -0.123442 -0.805951 0.452723 0.163561 0.432667 -2.23031 0.0103151 -0.656252 -0.0134601 -0.375437 -5.17449 -0.0589114 -1.63114 -0.108467 -0.904519 34.335 0.86675 11.7853 0.291953 6.92531 17.7812 -2.31146 5.39306 -1.43583 3.59686 -11.2024 0.0132659 -5.49662 -0.692407 -3.6129 -29.0775 0.0484154 -8.96192 -0.0114621 -0.171333 0.0413631 -2.52217 -162.285 -1.29401 -52.186 -0.276636 -2.32266 -0.36212 -16.1395 -1097.46 -21.2483 -373.359 -6.91399 -9.52589 -6.57711 -129.498 524.108 -39.8573 165.623 -13.3497 -24.0355 -13.4745 48.2233 -336.892 -1364.58 -0.125327 -0.121761 -0.781569 0.438374 0.161879 0.419526 -2.17427 0.00999902 -0.640031 -0.0131191 -0.366242 -5.06666 -0.0573052 -1.59785 -0.105469 -0.886648 33.3348 0.842183 11.4424 0.283428 6.72356 17.2504 -2.24778 5.23082 -1.39641 3.48921 -10.9875 0.012819 -5.37587 -0.673159 -3.53178 -28.319 0.0468229 -8.72968 -0.0112255 -0.166848 0.0401169 -2.45789 -158.514 -1.25868 -50.9833 -0.269189 -2.25844 -0.352279 -15.7743 -1065.91 -20.647 -362.628 -6.7183 -9.25169 -6.39091 -125.78 508.785 -38.7617 160.765 -12.9838 -23.3778 -13.1047 46.7957 -327.942 -1329.17 -0.163316 -0.145419 -1.13957 0.366391 1.35047 0.255507 -2.83574 -0.0252782 -0.956602 0.0697175 -0.538721 -6.06298 0.126949 -2.32859 0.134044 -1.46364 48.5866 -0.21334 16.6818 -0.446979 9.77166 14.4133 3.039 4.86786 1.75145 3.2122 -92.0527 -0.39003 -30.2718 -0.667797 -18.9358 -36.9448 -0.27187 -12.4476 -0.130127 0.53664 -0.0706279 -4.25241 -189.809 2.57678 -69.7488 0.905179 2.73217 0.885908 -27.392 -1553.41 0.616653 -528.57 -0.717001 4.84806 0.516765 -183.492 425.062 64.2642 144.085 25.6885 37.8273 23.4166 50.3789 -427.891 -1693.44 -0.158326 -0.140346 -1.10868 0.357073 1.31102 0.24893 -2.75271 -0.0245549 -0.928596 0.0677853 -0.522891 -5.87229 0.123419 -2.2564 0.130312 -1.41844 47.2477 -0.207201 16.2219 -0.434265 9.50241 14.0282 2.95448 4.73786 1.70285 3.12614 -89.4191 -0.379065 -29.4054 -0.649016 -18.3942 -35.8787 -0.264123 -12.0884 -0.126435 0.521788 -0.0686004 -4.12974 -184.057 2.50513 -67.6496 0.879999 2.65612 0.861268 -26.576 -1510.37 0.595862 -513.922 -0.698087 4.7081 0.501161 -178.406 413.523 62.4762 140.174 24.9736 36.7767 22.7651 49.0115 -415.636 -1644.44 0.125176 0.120496 0.785822 -0.448345 -0.105207 -0.452288 2.1782 -0.0505197 0.588713 0.00602925 0.344188 5.05177 -0.0724686 1.53076 0.112805 0.871439 -33.4766 -0.923593 -11.1786 -0.334976 -6.47647 -17.6088 0.111455 -5.40236 -0.192236 -3.58171 7.22443 0.273753 3.8776 0.870347 2.75263 28.3987 -0.398648 8.29918 -0.123268 0.105511 -0.16399 1.99897 158.444 -1.4511 49.6626 -0.548501 2.41189 -0.488287 14.4279 1070.02 22.3903 357.371 7.44542 10.3602 7.15847 119.76 -519.021 -3.33266 -165.227 3.98314 -7.92583 0.0643602 -49.8502 329.03 1332.62 0.122421 0.118927 0.761973 -0.43409 -0.105208 -0.43858 2.12373 -0.0490772 0.574418 0.00589697 0.33589 4.94799 -0.0703948 1.50049 0.109686 0.854617 -32.4998 -0.89743 -10.8525 -0.32524 -6.28716 -17.0822 0.109401 -5.23967 -0.186052 -3.47437 7.12256 0.266163 3.80274 0.846118 2.69593 27.6601 -0.387244 8.08581 -0.11973 0.102874 -0.159308 1.94945 154.794 -1.40954 48.5348 -0.532835 2.34519 -0.474308 14.1119 1039.22 21.757 347.084 7.23481 10.0625 6.95595 116.312 -503.83 -3.21837 -160.375 3.87967 -7.68813 0.0702588 -48.3758 320.308 1298.14 +10 -0.401262 0.417588 -1.18416 -1.72206 -1.24865 1.0756 -7.11579 -0.249799 -2.64573 -0.227697 -1.75316 18.0371 0.0780725 5.76475 0.107668 3.2454 44.6923 -1.71209 13.7618 -1.23431 6.78133 -65.496 0.792277 -22.7336 -1.4762 -14.8453 87.8353 0.00955666 30.479 -0.0994257 18.9041 -94.7867 -2.26002 -34.0832 -0.8319 -2.18467 -0.808778 -13.0215 582.235 1.69668 188.886 0.57303 2.61859 0.493191 59.6061 -1263.68 31.1324 -401.135 10.1253 20.9738 9.60092 -120.853 -1869.72 7.31762 -641.366 6.51292 -34.4417 3.17182 -225.364 -1122.76 -1851.45 -0.386512 0.414864 -1.15915 -1.66661 -1.22853 1.04994 -6.88653 -0.242848 -2.56169 -0.221234 -1.69809 17.7279 0.0759322 5.66863 0.104987 3.19373 43.6021 -1.66435 13.4302 -1.19938 6.62413 -63.5356 0.772221 -22.055 -1.43386 -14.4044 85.9113 0.010058 29.805 -0.0951994 18.4832 -91.8767 -2.19715 -33.0439 -0.808765 -2.12277 -0.78629 -12.6288 570.204 1.65016 185.022 0.55732 2.55256 0.47969 58.4127 -1231.48 30.264 -390.965 9.84272 20.3789 9.33288 -117.824 -1815.17 7.15059 -622.678 6.34473 -33.4603 3.09593 -218.812 -1089.14 -1785.26 -0.385231 0.398872 -1.13029 -1.63564 -1.29132 1.06419 -6.83209 -0.129123 -2.36207 -0.24572 -1.40346 17.2258 0.0928602 6.1555 -0.00992973 3.93484 42.6572 -0.37721 13.0427 -1.07913 6.6668 -62.2111 -1.16078 -21.1355 -2.71099 -13.619 90.8089 -1.70611 31.4945 -1.36611 20.0447 -91.0103 -1.18596 -31.1417 -0.448849 -2.33843 -0.427571 -10.927 556.013 2.01346 194.344 0.693611 0.0785972 0.654194 70.8072 -1206.12 6.03478 -381.12 0.932694 18.1543 0.950043 -113.542 -1775.96 -29.4767 -600.487 -5.8345 -57.6328 -8.91797 -205.571 -1078.04 -1785.19 -0.371201 0.396 -1.10619 -1.58317 -1.26893 1.03854 -6.61313 -0.125514 -2.28668 -0.238771 -1.35855 16.9246 0.0903095 6.0438 -0.00937995 3.86123 41.6122 -0.366418 12.7273 -1.04856 6.51048 -60.3528 -1.12696 -20.5048 -2.63461 -13.2143 88.7645 -1.65821 30.7798 -1.32696 19.5845 -88.2265 -1.15282 -30.191 -0.436318 -2.27239 -0.415635 -10.5947 544.4 1.95815 190.226 0.674556 0.0823339 0.636228 69.2696 -1175.3 5.8611 -371.433 0.904532 17.6385 0.921459 -110.692 -1724.22 -28.6288 -583.001 -5.66209 -56.0121 -8.66037 -199.59 -1045.86 -1721.97 0.357953 -0.368954 1.04241 1.49768 1.34393 -1.04698 6.34907 0.160605 2.26384 0.168014 1.44084 -15.9297 -0.143122 -5.39978 -0.21706 -3.23006 -39.3376 1.13989 -11.6311 1.21497 -5.75276 56.9662 0.103787 19.6458 1.72654 12.7752 -94.4702 1.09803 -32.3163 0.797749 -20.0988 84.5794 1.46303 29.5523 0.554338 1.63692 0.487232 10.7879 -514.133 -3.09175 -173.421 -1.06724 -4.93268 -1.04177 -59.0747 1112.23 -20.4869 343.98 -6.16365 -20.883 -6.13837 97.0018 1626.26 8.73135 555.432 0.0524587 38.383 2.35649 193.552 1001.89 1665.51 0.345085 -0.365924 1.01987 1.44989 1.31848 -1.02135 6.14709 0.15613 2.19239 0.163233 1.39564 -15.6432 -0.139179 -5.30191 -0.211298 -3.17168 -38.3681 1.10805 -11.3493 1.18073 -5.61833 55.2696 0.0994067 19.0619 1.67756 12.3972 -92.2681 1.06704 -31.5599 0.774484 -19.6257 82.0057 1.42227 28.6564 0.538903 1.59045 0.473659 10.4631 -503.224 -3.00657 -169.731 -1.03784 -4.80145 -1.01307 -57.8108 1083.7 -19.9143 335.217 -5.99109 -20.2933 -5.96657 94.574 1578.98 8.46112 539.298 0.0412963 37.298 2.28169 187.94 972.094 1607.27 0.00747974 0.00644124 0.0558881 -0.105848 0.0323697 -0.0216266 0.13477 -0.00539447 0.0593328 -0.101881 0.0302868 0.287379 0.00883673 0.123518 -0.341776 0.0736991 -2.09765 0.0446844 -0.661104 0.52627 -0.350314 -4.02204 1.76893 -1.56009 1.01111 -0.901769 -2.24201 -1.39488 -0.792271 -1.01544 -0.458871 1.8047 -0.0471726 0.730672 -0.000167653 -0.902347 -0.0112864 0.32702 9.37437 0.190149 3.72248 0.0653519 -7.33691 0.0244683 1.62822 59.2015 -0.789427 19.0766 -0.429571 -9.80836 -0.33504 5.94051 -114.782 33.2017 -42.497 11.1852 18.8615 10.9228 -16.9959 21.4331 85.7302 0.00767709 0.00724013 0.0534854 -0.102054 0.0298793 -0.0205757 0.134635 -0.00524072 0.0588954 -0.0990452 0.0301782 0.300419 0.00859443 0.127112 -0.33229 0.0758777 -2.02349 0.0434915 -0.637388 0.511802 -0.337264 -3.89432 1.72021 -1.51142 0.983315 -0.873472 -2.12406 -1.35622 -0.751645 -0.987196 -0.434894 1.78671 -0.0458274 0.72116 -0.000149031 -0.877227 -0.010961 0.321578 9.56597 0.184935 3.7701 0.0635598 -7.13328 0.023807 1.63358 57.26 -0.768403 18.4467 -0.417973 -9.53873 -0.326049 5.74148 -111.294 32.2874 -41.2165 10.8771 18.343 10.622 -16.4904 21.1241 85.0168 -0.00863549 -0.00744276 -0.0645266 0.122209 -0.0373107 0.0248816 -0.155558 0.0633722 -0.0500798 0.192247 -0.0202376 -0.331836 0.0324086 -0.0959103 0.57647 -0.0335969 2.42204 -0.212737 0.834697 -0.643492 0.437678 4.64394 -1.96472 1.59958 -1.17875 0.870335 2.58476 1.9102 0.933095 1.83227 0.500547 -2.0829 0.562317 -0.679751 0.197443 1.70497 0.187717 -0.211973 -10.8223 0.69582 -3.29402 0.248251 12.3778 0.198655 -0.873341 -68.3585 3.94738 -23.3716 1.36367 12.0003 1.27688 -8.12737 132.532 -36.8555 45.2278 -12.8667 -21.993 -12.6468 15.8359 -24.7361 -98.947 -0.00885513 -0.00834511 -0.0617701 0.117847 -0.0344696 0.0236798 -0.15533 0.0616143 -0.0500599 0.186909 -0.0205048 -0.346464 0.0315098 -0.101209 0.560489 -0.0374507 2.33674 -0.206902 0.805451 -0.625793 0.421761 4.4968 -1.91061 1.54908 -1.14634 0.842457 2.44982 1.85727 0.886061 1.78141 0.473903 -2.06151 0.546719 -0.673084 0.191966 1.65763 0.18251 -0.210196 -11.0343 0.676524 -3.37371 0.241368 12.0346 0.193143 -0.906341 -66.1229 3.83912 -22.6091 1.32628 11.6703 1.24188 -7.86319 128.51 -35.8406 43.8577 -12.5123 -21.3883 -12.2985 15.3578 -24.3738 -98.0907 0.0534171 0.0347986 0.46869 0.398614 -0.448507 -0.532223 0.945101 0.127793 0.321384 0.0152946 0.173237 1.46958 0.319699 0.505252 0.0626584 0.277897 -17.6796 0.538557 -5.76137 0.292891 -3.92293 15.1582 0.122658 5.32721 1.99765 3.03204 31.3898 -3.65135 10.698 -2.20716 6.1678 12.5797 1.14103 4.25685 0.401175 0.157269 0.407774 1.45859 47.0799 6.86923 16.0341 2.32178 1.37035 2.38146 5.56409 499.803 -9.70227 164.632 -3.11538 -4.61647 -2.83299 53.1841 432.697 4.13235 149.681 4.4803 39.499 2.15281 53.6229 148.95 550.189 0.0509716 0.0314961 0.45778 0.385515 -0.432282 -0.518587 0.910358 0.124248 0.309612 0.0148276 0.166699 1.37867 0.310852 0.474488 0.0608465 0.260112 -17.2293 0.523558 -5.61503 0.284581 -3.82248 14.6994 0.118773 5.16665 1.942 2.94014 30.3877 -3.55057 10.3573 -2.1465 5.97019 12.1553 1.10937 4.1135 0.390046 0.152529 0.396464 1.40962 44.6979 6.67913 15.2299 2.25753 1.33076 2.31555 5.28952 486.707 -9.43199 160.324 -3.02854 -4.48485 -2.75397 51.7963 419.978 4.00868 145.289 4.35322 38.3989 2.09013 52.0551 144.151 531.002 0.223768 -0.0898646 1.03009 0.911109 0.953268 -1.33861 3.97214 0.161748 1.44214 0.202729 0.941593 -3.89146 0.0184927 -0.900983 0.0610604 -0.264789 -38.8367 1.72027 -13.2529 1.45062 -7.57114 34.6687 4.04365 11.0093 1.63471 6.95357 -66.9426 0.888204 -21.8257 -0.393333 -12.7983 52.9289 1.45985 18.7228 0.531959 1.8917 0.518734 6.96021 -125.721 0.393027 -33.4242 0.143106 1.24556 0.134792 -5.56988 1097.73 -31.4346 372.831 -10.6025 -25.3499 -10.5474 129.296 989.842 81.0986 320.043 28.4977 34.4785 26.4696 99.8889 627.054 1523.22 0.216418 -0.0901856 1.00406 0.883423 0.931484 -1.30289 3.85196 0.157261 1.39879 0.197069 0.913457 -3.84411 0.0179752 -0.896199 0.0592769 -0.269578 -37.8089 1.67257 -12.902 1.41025 -7.37139 33.6625 3.93122 10.6889 1.58901 6.75161 -65.2517 0.863395 -21.2758 -0.382924 -12.4767 51.3733 1.41935 18.1743 0.517206 1.83891 0.504349 6.75736 -123.539 0.382027 -32.9323 0.139104 1.20908 0.13102 -5.56057 1068.24 -30.5629 362.813 -10.3084 -24.6441 -10.2548 125.819 961.563 78.8443 310.889 27.7057 33.5157 25.7337 97.0246 608.896 1476.33 -0.315576 0.134229 -1.49811 -1.42325 -0.482184 1.53746 -5.59782 -0.173348 -1.75735 -0.232968 -1.03524 5.83346 -0.00223366 2.15865 0.00514355 1.47574 56.4991 -1.62914 19.976 -1.62942 11.5543 -54.1414 -5.84624 -17.5985 -2.58456 -10.7113 33.9972 -1.81412 10.7449 -1.3944 7.04945 -74.5734 -1.57207 -23.9354 -0.52501 -2.19719 -0.544693 -7.37292 188.684 -0.0416225 67.5367 -0.0152013 0.209959 -0.0301484 25.6649 -1597.12 29.274 -555.553 10.372 27.8175 10.3414 -200.82 -1545.68 -117.726 -507.478 -40.9483 -54.4458 -38.9244 -163.708 -883.371 -2117.19 -0.30432 0.136626 -1.46203 -1.37847 -0.478824 1.49777 -5.42053 -0.168525 -1.70122 -0.22641 -1.00205 5.80339 -0.00215871 2.14279 0.00520732 1.4613 55.0374 -1.58381 19.4575 -1.58381 11.2558 -52.5408 -5.68326 -17.0772 -2.51203 -10.3941 33.4068 -1.76341 10.5648 -1.35481 6.92505 -72.3112 -1.52833 -23.2065 -0.510402 -2.1354 -0.529545 -7.14647 186.285 -0.0401883 66.6105 -0.0146848 0.208578 -0.0292183 25.2702 -1554.85 28.4592 -540.828 10.0833 27.0379 10.0536 -195.483 -1500.96 -114.445 -492.785 -39.8074 -52.92 -37.8396 -158.959 -857.165 -2048.26 0.299459 -0.123035 1.40568 1.31128 0.610757 -1.49273 5.31331 0.191697 1.65925 0.154556 1.00356 -5.34109 -0.0437682 -1.8957 -0.159663 -1.21346 -53.0075 2.28654 -19.0269 1.60656 -10.805 49.8868 4.00269 15.7268 1.1989 9.6261 -42.9846 0.855289 -14.6606 0.1315 -8.97326 70.7892 1.73355 22.6429 0.595308 1.4939 0.565512 6.95314 -172.695 -0.946033 -60.0807 -0.331364 -3.5208 -0.346444 -21.5677 1498.37 -41.7469 526.579 -14.804 -27.5651 -14.6515 193.906 1424.26 82.1231 458.31 27.5086 27.6534 26.4432 141.466 838.582 2025.69 0.289083 -0.12469 1.37124 1.27053 0.602123 -1.45379 5.14775 0.186372 1.60713 0.150186 0.972034 -5.30203 -0.0425686 -1.87957 -0.155417 -1.20173 -51.625 2.22307 -18.5288 1.56168 -10.5236 48.4216 3.89092 15.2633 1.16487 9.34249 -42.0854 0.831195 -14.352 0.127017 -8.78351 68.6661 1.68539 21.9613 0.57877 1.45174 0.549802 6.74218 -170.253 -0.920102 -59.1987 -0.322279 -3.42708 -0.336942 -21.2321 1458.5 -40.5881 512.545 -14.3931 -26.7942 -14.2448 188.723 1383.24 79.8315 445.09 26.7409 26.872 25.705 137.37 813.919 1961.08 -0.00507742 -0.00867938 -0.0114868 0.093189 0.0123489 -0.0901326 -0.092977 0.00447945 -0.0438749 0.0453669 -0.0254052 -0.388836 -0.00869221 -0.136304 0.169902 -0.0694881 0.420556 -0.119022 0.230545 -0.623199 0.14856 3.53587 -1.1228 1.60705 -0.763108 1.09832 -0.908619 3.06948 0.0134229 0.755098 0.20172 -1.25159 0.0392709 -0.532419 0.000658759 0.401016 0.0101422 -0.253647 -12.7005 -0.18716 -4.3801 -0.0636755 3.64295 -0.0262758 -1.56061 -11.7692 2.23209 -5.6373 1.20575 11.7201 0.99381 -3.02381 100.859 -20.9583 41.828 -7.07017 -14.1873 -6.73748 19.4024 -14.9028 -74.8761 -0.00554248 -0.00990288 -0.00988555 0.0893145 0.0143966 -0.088318 -0.0957866 0.00434874 -0.0444644 0.0440846 -0.0257947 -0.409521 -0.00845496 -0.143035 0.165153 -0.0738829 0.384743 -0.115794 0.216033 -0.606093 0.139417 3.41338 -1.09205 1.55434 -0.742253 1.06292 -0.967279 2.98445 -0.0149806 0.733969 0.179237 -1.2648 0.0381241 -0.533717 0.00061959 0.389681 0.00984189 -0.252027 -13.0246 -0.182051 -4.48453 -0.0619374 3.54114 -0.0255721 -1.59293 -10.9882 2.17157 -5.32812 1.17283 11.3984 0.966737 -2.88815 97.5988 -20.3845 40.5137 -6.87661 -13.7997 -6.5531 18.8128 -14.9156 -75.2884 -0.003937 -0.0106427 0.0139583 0.0548797 -0.280971 0.122257 -0.0729339 0.0375938 -0.0178742 0.078871 -0.00942611 -0.474513 0.0271704 -0.124102 0.250631 -0.0854683 -0.539223 -0.687576 -0.18897 -1.0171 -0.19613 2.07611 1.33283 0.712884 0.660348 0.541819 19.661 0.0519186 6.40033 0.0958287 3.8761 -0.985407 0.333679 -0.271841 0.117075 0.699226 0.107761 -0.0517113 -15.4755 0.583136 -4.43009 0.20768 5.37569 0.163367 -0.987346 15.3633 12.9676 5.31106 4.41623 19.1901 4.36357 1.83635 59.1606 25.6201 20.1474 8.83938 12.772 8.77534 6.97562 -11.7546 -72.4988 -0.00448403 -0.0119337 0.0149627 0.0519567 -0.270612 0.118141 -0.076746 0.0365467 -0.0193329 0.0766598 -0.0103484 -0.495447 0.0264155 -0.132044 0.243646 -0.0899472 -0.550505 -0.668629 -0.192557 -0.989112 -0.196159 1.99194 1.29563 0.684208 0.641812 0.521387 19.0264 0.0503452 6.19295 0.0929131 3.75059 -1.00996 0.324384 -0.281681 0.113814 0.679622 0.104759 -0.0561259 -15.7791 0.566934 -4.55192 0.201911 5.22586 0.158823 -1.0418 15.4319 12.6103 5.33019 4.29454 18.662 4.24333 1.84193 57.015 24.9052 19.4196 8.59276 12.4135 8.53051 6.72532 -11.8899 -73.1837 0.0282945 0.0479446 0.0529248 -0.513806 0.0607545 0.475585 0.518251 0.0236191 0.159846 0.0109589 0.0893799 2.14942 0.0892214 0.649262 0.0117118 0.370258 -1.92529 -0.110643 -0.604893 0.0618414 -0.192255 -19.494 -0.0156891 -6.54587 0.336394 -4.04079 -4.02256 2.28943 -0.976449 2.36558 -0.500017 6.97686 0.212916 2.21501 0.0743512 0.109499 0.0727491 0.669488 70.2218 1.91904 21.9792 0.645784 0.289337 0.64538 6.40797 53.759 2.13104 17.279 0.621814 -1.07052 0.679406 5.15527 -556.042 -2.60456 -186.544 -0.0727613 4.5231 -0.671895 -63.0972 83.0772 415.996 0.0309139 0.0548414 0.0442494 -0.492307 0.0456501 0.466242 0.534151 0.0230042 0.165555 0.0108101 0.0930437 2.26661 0.0867715 0.690301 0.0116652 0.395507 -1.73618 -0.107221 -0.542456 0.0608656 -0.158654 -18.8161 -0.0135249 -6.31837 0.328502 -3.90078 -3.44053 2.22682 -0.791945 2.30153 -0.391213 7.05259 0.207367 2.24378 0.0724125 0.107843 0.0708483 0.681285 72.0742 1.86635 22.6386 0.628053 0.28729 0.627659 6.65482 49.7125 2.06529 15.94 0.602232 -1.05475 0.658289 4.72035 -538.022 -2.49958 -180.5 -0.0596179 4.42488 -0.642282 -61.0545 83.1674 418.442 -0.0990273 -0.133652 -0.568565 1.00224 0.680132 -0.32814 -1.78921 0.0282454 -0.606598 0.0885472 -0.399507 -5.91185 -0.035704 -2.09426 0.144222 -1.36942 21.2927 0.56361 7.39895 0.725777 4.0477 38.0292 -2.51405 13.1328 -1.7528 8.52722 -48.156 -1.54619 -15.0419 0.911994 -8.77464 -23.9808 0.240781 -8.09812 0.0736095 0.745692 0.0773508 -2.75478 -192.317 -0.773539 -66.8047 -0.256049 2.9956 -0.261677 -24.0183 -600.493 -11.1491 -206.458 -3.95965 -14.7513 -3.98395 -73.1953 1084.77 -43.3655 370.837 -14.7159 -29.7003 -14.9717 129.952 -284.93 -1306 -0.102734 -0.145536 -0.539175 0.960707 0.686757 -0.326285 -1.79701 0.0273916 -0.609015 0.0858057 -0.400084 -6.08304 -0.0347501 -2.14812 0.139707 -1.39879 20.4463 0.547336 7.10771 0.704312 3.88215 36.7145 -2.44779 12.6815 -1.70699 8.23786 -47.7161 -1.50477 -14.9243 0.884164 -8.71191 -23.8267 0.233476 -8.04473 0.0713506 0.722469 0.0750005 -2.73603 -194.188 -0.752866 -67.3583 -0.249212 2.90146 -0.254685 -24.1576 -579.035 -10.8278 -199.116 -3.84561 -14.3171 -3.86936 -70.617 1049.76 -42.2285 358.904 -14.3299 -28.9298 -14.5785 125.794 -281.574 -1296.31 0.0978481 0.132374 0.556125 -0.997611 -0.60101 0.299384 1.76816 -0.0175267 0.534988 -0.105139 0.329009 5.85643 0.0369932 1.65595 -0.201811 0.998497 -20.8244 -0.25123 -7.27778 -0.329393 -3.91377 -37.8536 2.28663 -13.4538 1.45852 -8.62976 42.605 1.3396 13.1973 0.200499 7.28062 23.6998 -0.14564 7.43023 -0.0468967 -0.893626 -0.0411107 2.1615 190.526 0.801173 57.1883 0.266114 -4.23366 0.253569 14.858 587.262 5.2522 202.692 2.55747 7.25974 2.22964 72.404 -1079.76 39.0565 -376.389 12.8637 24.1146 13.2166 -136.406 281.598 1291.86 0.101568 0.144246 0.527122 -0.956253 -0.609745 0.298302 1.77637 -0.0169695 0.539326 -0.101939 0.331499 6.02812 0.0360036 1.72159 -0.195705 1.03792 -19.9918 -0.243598 -6.99015 -0.318895 -3.7521 -36.5445 2.22666 -12.9939 1.42084 -8.33773 42.3159 1.3039 13.1298 0.197552 7.25865 23.5519 -0.140968 7.39478 -0.0453773 -0.866319 -0.0397634 2.15898 192.424 0.779733 58.0005 0.258998 -4.10531 0.2468 15.2482 566.185 5.09406 195.46 2.48223 7.03281 2.16358 69.8492 -1044.91 38.0386 -364.308 12.529 23.4984 12.8719 -132.071 278.32 1282.49 0.0893155 0.121761 0.485513 -0.946977 -0.17948 0.108934 1.61515 -0.0354336 0.475011 -0.0299663 0.253372 5.39258 0.0120286 1.61839 0.0380514 0.856457 -18.1698 -0.581672 -6.26932 -0.803614 -3.28096 -35.9317 3.73018 -12.4137 2.19099 -8.00298 13.0184 1.54104 2.47146 0.507128 0.362576 21.6541 -0.305653 6.66738 -0.0948754 -0.22905 -0.0951624 1.86934 175.495 0.264381 54.6893 0.0721728 0.91104 0.0937595 15.8053 512.302 11.4112 175.3 4.24387 16.059 4.17089 61.1667 -1024.93 66.7672 -350.481 21.0664 38.2456 22.2003 -122.797 257.321 1184 0.0929721 0.133203 0.459097 -0.907661 -0.198692 0.112784 1.62493 -0.0343845 0.480117 -0.0288595 0.257415 5.56156 0.0117278 1.67988 0.0374983 0.896687 -17.4226 -0.564933 -6.01361 -0.780065 -3.13927 -34.6881 3.63012 -11.9867 2.13294 -7.73076 13.5062 1.4997 2.68676 0.495579 0.523596 21.5391 -0.296586 6.64511 -0.0920394 -0.220244 -0.0923299 1.87223 177.475 0.257755 55.4592 0.0704095 0.896569 0.0913996 16.1319 493.523 11.0833 168.901 4.1222 15.5899 4.05135 58.9484 -991.83 64.9799 -339.194 20.5038 37.2362 21.6062 -118.865 254.504 1176.38 0.00408059 0.0115212 -0.0190467 -0.0129869 0.126175 -0.0504763 0.0752551 -0.00383736 0.0307085 -0.0467436 0.0193665 0.510907 0.00602052 0.195427 -0.215112 0.126424 0.729913 0.131483 0.199501 0.555618 0.129888 -0.482003 -1.37275 -0.14386 -0.629765 -0.109282 -8.80733 0.0776288 -3.20105 -0.0633004 -2.13571 1.01532 -0.0336644 0.389015 -0.00161133 -0.413653 -0.00649441 0.162492 16.6337 0.129899 6.088 0.0438604 -4.61208 0.0185682 2.38549 -20.7424 -2.49572 -6.11047 -1.36532 -10.5055 -1.3267 -1.4754 -13.646 -26.1911 -4.23558 -8.66535 -12.0354 -8.75285 -1.21348 12.103 76.338 0.00457239 0.0126641 -0.0198017 -0.0113323 0.120299 -0.0484029 0.0785475 -0.00372442 0.0316597 -0.0454233 0.0199215 0.528173 0.00585715 0.200508 -0.209113 0.129235 0.733874 0.127911 0.202107 0.540382 0.131322 -0.44401 -1.33447 -0.131622 -0.612096 -0.101239 -8.48006 0.0756085 -3.08452 -0.0613052 -2.05976 1.035 -0.0326727 0.394257 -0.00154584 -0.401969 -0.006295 0.163386 16.8481 0.126374 6.14488 0.0426703 -4.48346 0.0180776 2.39489 -20.6236 -2.4279 -6.09452 -1.32798 -10.2174 -1.29042 -1.48655 -12.7991 -25.4608 -3.9612 -8.42371 -11.6977 -8.5088 -1.12702 12.1927 76.7064 -0.0110963 -0.0181957 -0.0235037 0.213214 -0.0389509 -0.190579 -0.203242 -0.0482147 -0.0669495 -0.102214 -0.038841 -0.816867 -0.028827 -0.261634 -0.328922 -0.15218 0.858594 0.656143 0.280462 0.945711 0.0846791 8.09104 1.02111 2.74144 0.700831 1.74106 2.63837 -4.46834 0.799295 -3.10812 0.411345 -2.73611 -0.429676 -0.906545 -0.148656 -0.913147 -0.143374 -0.297156 -26.6987 -0.620172 -8.67669 -0.222324 -7.08016 -0.174743 -2.73373 -24.0091 -12.3824 -7.91915 -4.31311 -17.8593 -4.06034 -2.62714 230.802 20.3978 77.8983 6.96995 14.124 6.92915 26.5687 -32.5803 -161.082 -0.0121234 -0.0209168 -0.0200258 0.204459 -0.0326097 -0.186802 -0.209476 -0.0468962 -0.06907 -0.0994472 -0.0401728 -0.86354 -0.0280367 -0.277532 -0.319933 -0.161888 0.781571 0.637854 0.254782 0.919267 0.0712462 7.81285 0.992186 2.6474 0.680894 1.68183 2.3808 -4.34503 0.71543 -3.02269 0.362726 -2.7658 -0.417925 -0.916774 -0.14459 -0.888429 -0.139452 -0.300824 -27.4483 -0.603168 -8.93367 -0.216226 -6.88667 -0.169961 -2.82442 -22.3413 -12.0373 -7.36246 -4.19289 -17.3599 -3.94713 -2.43985 223.382 19.8207 75.3969 6.77282 13.7228 6.73318 25.7172 -32.6156 -162.097 0.00032494 0.000536185 0.000695277 -0.00619848 0.000815314 0.00562488 0.00595048 0.0249751 0.00378824 0.0558267 0.00227221 0.0240578 0.0933564 0.0161006 0.238917 0.01382 -0.025412 -0.136049 -0.00481102 -0.288866 0.0105872 -0.23522 0.00870498 -0.0501777 0.345947 0.0146151 -0.0544628 2.33965 -0.0565781 0.165555 -0.0413634 0.0801022 0.221995 0.0427869 0.078975 0.496286 0.0829135 0.026552 0.786175 2.00548 0.435835 0.678072 5.13276 0.707582 0.261961 0.710731 2.56374 0.16868 0.775356 5.4434 0.70051 -0.000232406 -6.70978 0.137903 -1.7026 0.561878 6.56367 0.238878 -0.168046 0.953789 4.72678 0.000354754 0.000615143 0.000593795 -0.00594392 0.000639654 0.00551278 0.00613074 0.0242848 0.00379901 0.0542845 0.00227934 0.0254071 0.0907746 0.0163282 0.232312 0.0138425 -0.0231595 -0.132282 -0.00415664 -0.280868 0.010617 -0.227131 0.00848395 -0.0482599 0.336394 0.014533 -0.047587 2.27495 -0.0532169 0.160992 -0.0391362 0.0809514 0.215859 0.0426303 0.0767921 0.482575 0.0806216 0.0261634 0.807711 1.95002 0.438236 0.659319 4.99086 0.688013 0.259552 0.661879 2.49276 0.154193 0.753884 5.29269 0.681109 -0.00356024 -6.49407 0.134465 -1.64542 0.546464 6.38244 0.232397 -0.160004 0.954645 4.75518 0.220451 -0.0427658 1.13027 0.827128 0.726883 -1.37639 3.91543 -0.0591514 1.38694 0.0755801 0.840508 -1.85476 0.018477 -0.37372 0.14474 -0.207999 -42.6014 -1.14139 -14.0449 0.086848 -7.68576 31.4812 0.816761 9.54088 1.77321 5.43119 -51.0291 0.522403 -17.0282 0.372731 -10.3556 52.183 -0.503653 18.1512 -0.177852 0.76046 -0.178166 6.51386 -59.9519 0.394899 -14.7441 0.134062 3.07769 0.125121 -1.50407 1204.02 22.5725 399.649 7.47215 0.534387 7.18473 131.432 898.913 19.2857 281.959 2.99158 36.8076 5.32406 82.2505 618.274 1658.96 0.213693 -0.04318 1.10041 0.802836 0.709386 -1.33906 3.80127 -0.0575228 1.34661 0.0734597 0.81607 -1.83777 0.0179625 -0.374841 0.140683 -0.209139 -41.4495 -1.10989 -13.6653 0.0843033 -7.47868 30.5836 0.793835 9.26797 1.72389 5.27549 -49.7092 0.507816 -16.5878 0.362155 -10.0876 50.6875 -0.489789 17.6317 -0.172956 0.739161 -0.17326 6.32782 -59.0307 0.383903 -14.5825 0.130329 2.99141 0.121636 -1.54483 1171.22 21.9495 388.763 7.26595 0.522295 6.98646 127.853 873.538 18.7459 273.989 2.90668 35.7843 5.17466 79.9178 600.71 1610.37 0.285854 -0.063804 1.51189 1.20344 0.215333 -1.52022 5.07318 -0.00761883 1.67115 -0.0297923 1.05357 -2.78643 0.0335151 -1.13449 -0.324687 -0.666642 -57.002 -0.418614 -18.725 0.248436 -10.0217 45.7883 -2.47637 14.6569 -0.419329 8.91032 -15.2237 -1.64121 -5.68728 -1.29023 -3.71356 67.5957 -0.0391734 22.3937 -0.05657 -0.149854 -0.00864128 7.34247 -90.2713 0.716908 -34.5287 0.249459 -7.02256 0.249291 -14.5242 1611.18 9.31732 533.526 2.3599 -1.77531 2.21721 174.617 1307.29 -41.7153 424.9 -17.9891 -3.5518 -14.9407 134.632 800.784 2117.43 0.276231 -0.0661889 1.47371 1.16648 0.216152 -1.4801 4.91761 -0.00742745 1.61981 -0.0290462 1.02134 -2.7985 0.0325792 -1.13289 -0.315846 -0.666113 -55.494 -0.407219 -18.2302 0.241194 -9.75878 44.4519 -2.40875 14.2281 -0.408444 8.64962 -15.0402 -1.59618 -5.60946 -1.25524 -3.65878 65.5905 -0.0382619 21.7289 -0.0550648 -0.146402 -0.00845846 7.12409 -89.6895 0.696887 -34.2133 0.242494 -6.83133 0.242331 -14.3365 1567.91 9.06307 519.204 2.29584 -1.71922 2.15707 169.935 1269.8 -40.5782 412.702 -17.4972 -3.46713 -14.533 130.758 777.431 2051.83 0.255812 -0.0506957 1.3246 1.00581 0.503848 -1.4421 4.54255 -0.0945235 1.58118 0.106347 0.938125 -2.2037 -0.0494274 -0.681017 0.226696 -0.476528 -49.9301 -1.36308 -15.7653 -0.105259 -8.49626 38.2787 -0.768233 11.8957 0.429972 7.08161 -35.4076 1.02097 -11.7195 0.747793 -7.48569 60.5367 -0.814489 20.809 -0.308147 1.04809 -0.29197 7.35679 -71.2842 -1.06419 -22.6267 -0.375061 4.83224 -0.347577 -6.67024 1411.19 26.9331 455.306 8.30123 4.52724 8.13681 140.899 1092.97 -10.0844 348.44 -6.36688 11.8919 -3.94316 105.796 717.225 1920.14 0.247763 -0.0516478 1.29003 0.975909 0.493756 -1.4033 4.40825 -0.0919201 1.53455 0.103362 0.910421 -2.19332 -0.0480655 -0.679072 0.220347 -0.473509 -48.588 -1.32549 -15.3423 -0.102558 -8.26937 37.1802 -0.747481 11.5534 0.417675 6.87766 -34.5631 0.992529 -11.4405 0.726716 -7.30584 58.7855 -0.792059 20.2077 -0.299658 1.01871 -0.283926 7.14464 -70.399 -1.03486 -22.3638 -0.364724 4.69688 -0.338 -6.60717 1372.89 26.1901 442.96 8.07232 4.40599 7.91243 137.086 1061.99 -9.81487 338.55 -6.19398 11.5553 -3.83725 102.785 696.705 1863.04 0.00360864 0.0113197 -0.0627574 -0.12362 1.09885 -0.525318 0.069339 0.00280954 0.0313642 0.0379375 0.0214171 0.516695 -0.00248286 0.227936 0.183232 0.169726 2.38802 -0.0956995 0.811453 -0.458157 0.54277 -4.68326 1.00829 -1.46428 0.386558 -0.972835 -76.9908 0.855626 -25.673 1.15542 -15.566 0.947446 0.025389 0.389716 0.00367182 0.338852 0.00500397 0.177095 16.9754 -0.0527464 6.85893 -0.0163956 3.94535 -0.000841189 3.06941 -67.7044 1.74246 -22.9293 0.917056 8.50873 0.976365 -7.80516 -133.518 18.6433 -42.7313 6.07287 6.90824 6.24638 -13.1278 11.3638 75.2061 0.00466223 0.0137945 -0.0634667 -0.11773 1.0639 -0.509497 0.0776718 0.00274483 0.0339312 0.0369406 0.0229051 0.562294 -0.00240818 0.241634 0.178258 0.177064 2.36804 -0.09293 0.804507 -0.445236 0.537348 -4.50669 0.980985 -1.40803 0.376345 -0.936352 -74.7018 0.832203 -24.9095 1.12393 -15.1033 1.01234 0.0248023 0.40946 0.00361017 0.329945 0.00490331 0.182475 17.7924 -0.0511584 7.09891 -0.0158983 3.83825 -0.000774005 3.1283 -66.6997 1.69196 -22.5871 0.890884 8.2687 0.948573 -7.6884 -128.929 18.1388 -41.2495 5.90868 6.72629 6.07736 -12.6638 11.8591 77.8563 -0.000108 -0.000292336 0.00138315 0.00322615 -0.0253542 0.0114999 -0.00207159 -0.0258027 0.0029245 -0.0611353 0.00186006 -0.0134475 -0.0191999 0.00951942 -0.214333 0.00699264 -0.0527992 0.576462 -0.125639 0.864125 -0.131364 0.122146 -1.15247 0.0426815 -0.53168 -0.000660582 1.77595 -1.38729 -0.445881 -1.58246 -0.790936 -0.0282913 -0.229328 0.0226803 -0.0798104 -0.543376 -0.0741526 0.0282693 -0.442846 -0.412461 0.153069 -0.147316 -4.60448 -0.113614 0.248964 1.49852 -10.859 2.5365 -3.73075 -16.2771 -3.62617 2.24304 3.48162 -21.9272 1.19976 -7.50514 -10.1107 -7.50095 0.421977 -0.339243 -2.0882 -0.000138733 -0.000365755 0.00141638 0.00306469 -0.0245199 0.0111441 -0.00231397 -0.0250895 0.00274321 -0.059446 0.0017478 -0.0148264 -0.018669 0.00867137 -0.208408 0.00644746 -0.0526856 0.560514 -0.122618 0.840218 -0.128011 0.117393 -1.12062 0.0410404 -0.516989 -0.000922281 1.72216 -1.34892 -0.43511 -1.53871 -0.770002 -0.0301721 -0.222989 0.0211607 -0.0776042 -0.528361 -0.0721028 0.027187 -0.468209 -0.401057 0.136273 -0.143243 -4.47719 -0.110473 0.237874 1.48244 -10.5586 2.47488 -3.62754 -15.8268 -3.52585 2.1839 3.35914 -21.3211 1.15781 -7.29767 -9.83137 -7.2936 0.407357 -0.35353 -2.16874 0.00215513 0.00599449 -0.0291656 -0.0649895 0.527153 -0.242133 0.0409989 0.012947 0.0106498 0.0231977 0.0011133 0.273274 0.0599719 0.0884811 0.0996154 0.0383658 1.11104 -0.118204 0.433289 -0.103132 0.33103 -2.46228 -0.063901 -0.844159 0.553252 -0.571333 -36.9319 0.780806 -12.4699 0.404996 -7.65715 0.558516 0.115309 0.159698 0.0405094 0.207155 0.0402403 0.0367251 8.97456 1.28861 2.93748 0.434165 2.14478 0.443719 0.951083 -31.5115 2.19875 -11.7223 0.654717 1.88577 0.68129 -4.7521 -70.2002 -1.50743 -23.8816 -0.896854 10.2959 -0.937652 -8.30166 6.68913 41.7461 0.00269306 0.00727302 -0.0296256 -0.0619119 0.510215 -0.234767 0.0451754 0.0125956 0.0121346 0.0225832 0.00216026 0.296743 0.0583163 0.0963964 0.0969089 0.0435385 1.10418 -0.114871 0.429333 -0.10015 0.326842 -2.3698 -0.0618297 -0.81265 0.538198 -0.55057 -35.8278 0.759336 -12.0974 0.394036 -7.42869 0.590265 0.11218 0.171094 0.0394097 0.201667 0.0391469 0.041034 9.39285 1.25304 3.07883 0.42218 2.08651 0.43147 0.999268 -31.0896 2.13674 -11.5494 0.63619 1.83118 0.662039 -4.67201 -67.7946 -1.45995 -23.0657 -0.870094 10.0159 -0.909781 -8.01978 6.92356 43.0421 -0.244425 -0.0458626 -1.54236 -0.741441 0.561493 1.25997 -4.34432 -0.0188494 -1.50637 0.0708879 -0.945892 -1.9691 0.0399403 -0.97477 0.206382 -0.632158 58.1163 -0.727926 19.0174 -0.331628 10.2747 -28.2311 2.03329 -8.42187 2.38467 -4.39988 -39.379 0.571844 -12.6274 0.29432 -7.78793 -57.9127 -0.191993 -19.8552 -0.0807489 0.531447 -0.0335555 -6.94925 -63.4355 0.855864 -27.9988 0.279649 4.40026 0.348184 -13.7774 -1642.35 12.2561 -542.458 4.12239 3.28757 4.30037 -176.749 -806.217 35.3599 -250.334 12.4327 42.6665 11.3764 -71.3316 -686.241 -2160.17 -0.237615 -0.0444741 -1.49981 -0.720828 0.545768 1.22518 -4.22372 -0.0183275 -1.46456 0.0689296 -0.919641 -1.91207 0.0388359 -0.946949 0.200678 -0.614156 56.5109 -0.707787 18.492 -0.322445 9.99092 -27.4483 1.97708 -8.18826 2.31873 -4.27778 -38.283 0.556038 -12.2759 0.2862 -7.57115 -56.307 -0.186678 -19.3048 -0.0785138 0.516768 -0.0326258 -6.75661 -61.6256 0.832199 -27.2059 0.271916 4.27865 0.338556 -13.3902 -1596.97 11.917 -527.467 4.00834 3.19644 4.1814 -171.864 -783.88 34.3824 -243.397 12.089 41.4869 11.0619 -69.3544 -667.226 -2100.22 -0.157172 -0.0388455 -0.929756 -0.310235 -0.520965 1.11828 -2.79815 0.0549218 -0.841057 -0.0369738 -0.502582 -1.69512 0.0487044 -0.284676 -0.201087 -0.132727 35.0125 0.0303919 11.6938 -0.215211 6.26555 -11.8335 -1.31269 -3.62241 -0.0586436 -2.10078 36.4701 -0.298068 11.8286 -0.349662 7.20207 -37.3217 0.472316 -11.6474 0.154566 -0.392178 0.154189 -3.35258 -54.9024 1.0444 -12.2902 0.355701 -4.34871 0.323467 -0.0681079 -989.25 -1.45035 -331.2 -1.1428 2.27219 -0.589085 -110.978 -338.138 -26.3991 -106.755 -7.42373 -2.2647 -8.47788 -31.8518 -442.369 -1427.2 -0.15382 -0.0401755 -0.901932 -0.303785 -0.502631 1.08624 -2.7296 0.0533916 -0.820757 -0.0359963 -0.490476 -1.69989 0.0473521 -0.294054 -0.195607 -0.139434 34.0044 0.0294455 11.357 -0.209474 6.08399 -11.5468 -1.27689 -3.53581 -0.0574344 -2.05094 35.3237 -0.290033 11.4554 -0.340393 6.97511 -36.3681 0.459153 -11.3516 0.150257 -0.381733 0.149892 -3.26872 -54.4935 1.0154 -12.3209 0.345826 -4.23018 0.314483 -0.190231 -961.141 -1.40824 -321.788 -1.11049 2.21339 -0.572112 -107.823 -329.558 -25.6786 -104.061 -7.22166 -2.20992 -8.24662 -31.0578 -430.832 -1391.8 -0.206672 -0.0518944 -1.23536 -0.477061 -0.0852781 1.15602 -3.67853 -0.0394703 -1.21798 -0.0300149 -0.744972 -2.259 -0.0261956 -0.695279 -0.0441624 -0.454801 46.5252 -0.598079 14.7783 -0.417286 7.81429 -18.1884 0.47094 -5.19805 0.897261 -2.77181 5.90285 -0.81324 1.25581 -0.788928 0.566832 -49.0605 -0.371535 -16.3088 -0.148964 -0.350318 -0.100641 -5.41794 -73.1069 -0.565192 -23.1451 -0.182094 -0.987263 -0.156855 -7.01596 -1314.57 10.1011 -425.787 2.80301 5.49295 3.13256 -132.903 -519.644 6.80414 -157.019 1.21733 15.3187 1.67337 -41.7503 -581.484 -1878.26 -0.202074 -0.053162 -1.19883 -0.466262 -0.078507 1.12279 -3.58673 -0.0383912 -1.18762 -0.0292355 -0.726384 -2.25458 -0.0254769 -0.695441 -0.0430321 -0.453887 45.1937 -0.581656 14.3545 -0.405986 7.58887 -17.7309 0.457346 -5.06955 0.871981 -2.70443 5.58485 -0.790982 1.16931 -0.76756 0.519936 -47.7919 -0.361371 -15.8873 -0.144883 -0.34108 -0.0978937 -5.27806 -72.3321 -0.549685 -22.9215 -0.1771 -0.961915 -0.152559 -6.96131 -1277.37 9.824 -413.728 2.72627 5.34557 3.04668 -129.131 -506.14 6.60512 -152.967 1.18 14.8862 1.62346 -40.6934 -566.187 -1830.89 -0.0480312 0.248567 0.141474 -2.3359 -5.50183 3.21778 -0.813652 0.157827 -0.295811 -0.117263 -0.186109 10.9135 -0.160369 3.14318 0.175604 1.71598 -5.15055 1.20886 -0.987917 -0.543487 -0.280468 -88.7611 -2.18403 -30.5556 0.0832933 -19.7803 386.516 0.422845 124.848 3.72382 73.1437 -10.6686 1.39829 -3.78069 0.590052 -1.0597 0.518324 -1.35503 354.175 -3.43298 107.511 -1.17269 3.9602 -1.17337 28.851 143.856 -22.65 34.3636 -4.97457 10.4923 -4.93975 3.00201 -2533.09 -52.0964 -864.106 -21.5581 -6.99392 -18.2802 -301.169 -125.364 505.008 -0.0378078 0.263193 0.118705 -2.25224 -5.38476 3.13875 -0.712096 0.153562 -0.261142 -0.113616 -0.164918 11.0735 -0.155887 3.21051 0.171472 1.76132 -4.65286 1.17638 -0.841082 -0.526535 -0.198757 -85.9433 -2.1191 -29.589 0.0846811 -19.1594 377.056 0.413016 121.806 3.62443 71.369 -9.67099 1.3605 -3.44073 0.57404 -1.0268 0.50428 -1.23828 354.3 -3.33704 107.851 -1.13992 3.86624 -1.14058 29.1619 133.184 -22.0414 31.1616 -4.84322 10.1659 -4.80921 2.15462 -2456.13 -50.5694 -837.894 -20.9328 -6.7302 -17.7457 -292.061 -115.653 527.52 0.404166 -0.974914 0.0223516 3.61703 5.88795 -2.03602 7.12237 0.635137 2.20188 0.92429 1.1871 -42.2449 0.00226065 -14.4304 0.230606 -9.06075 -1.11856 6.20712 -0.970216 5.41208 -0.422564 137.445 7.56761 47.447 4.75879 31.541 -413.932 4.48746 -133.908 1.65479 -79.2435 94.6743 5.68441 30.0813 1.99656 8.3746 1.93178 9.05439 -1365.1 0.00263513 -462.823 0.0140611 4.23555 -0.0108473 -159.533 34.2133 -116.905 22.6992 -39.7632 -101.891 -37.4137 14.8401 3922.47 160.361 1340.58 58.8659 103.887 56.1522 469.356 1120.24 -78.3194 0.37934 -0.98094 0.0506658 3.48775 5.77896 -1.995 6.80408 0.617417 2.10034 0.898107 1.12966 -41.7852 0.002127 -14.2679 0.223116 -8.95253 -1.6327 6.03399 -1.12676 5.25944 -0.524351 133.087 7.35137 45.9483 4.62151 30.5554 -404.372 4.36048 -130.836 1.60351 -77.4329 90.9778 5.52582 28.8881 1.94087 8.13747 1.8779 8.68234 -1342.57 0.00103434 -455.107 0.0131535 4.09451 -0.011067 -156.822 43.5361 -113.645 25.5261 -38.6539 -99.0173 -36.3696 15.6025 3803.39 155.793 1299.95 57.1931 100.906 54.5549 455.181 1079.68 -132.127 -0.147664 0.121861 -0.469893 -0.722154 -1.2689 0.822263 -2.61982 -0.350644 -1.01613 -0.0852574 -0.517785 5.26382 0.0505118 1.92215 0.173972 1.24321 17.727 -1.77907 5.9509 -0.562222 3.97685 -27.4756 1.53123 -6.25339 -4.3735 -4.50227 89.0741 -0.554575 32.7092 0.0242843 20.6579 -34.9031 -3.131 -12.924 -1.15037 -0.817031 -1.12719 -5.21205 169.917 1.09078 60.2753 0.375921 3.82642 0.348357 22.4933 -501.163 33.0719 -168.36 10.3079 9.68808 10.2271 -56.9674 -784.438 25.8936 -206.573 18.0488 -85.925 13.7603 -31.4874 -413.463 -790.966 -0.142507 0.121084 -0.459171 -0.699882 -1.23803 0.800723 -2.53783 -0.340934 -0.98483 -0.0828507 -0.501529 5.17393 0.0491203 1.88759 0.169247 1.22002 17.2796 -1.72975 5.80072 -0.546441 3.87578 -26.6719 1.48943 -6.06578 -4.25209 -4.36884 86.759 -0.539012 31.8542 0.0240464 20.1165 -33.853 -3.0443 -12.5381 -1.11851 -0.794001 -1.09598 -5.05833 166.414 1.06073 59.0079 0.365565 3.72247 0.338763 22.0049 -488.109 32.1551 -163.975 10.022 9.41576 9.94354 -55.484 -761.909 25.1878 -200.58 17.5531 -83.54 13.3832 -30.5227 -401.275 -764.69 0.299937 -0.26583 0.959591 1.24806 1.29729 -1.10122 5.32158 0.0262492 1.8386 0.189103 1.20066 -11.4774 0.0375447 -3.41545 -0.127469 -1.96922 -36.2003 0.75994 -12.2756 1.39168 -6.82705 47.4784 4.40459 17.6518 3.2794 11.0189 -91.1407 1.41842 -29.8901 -0.17932 -17.5488 70.8985 0.263209 24.2488 0.0786353 1.80112 0.0510965 8.43559 -370.439 0.794091 -114.745 0.270251 -2.93271 0.239739 -32.5555 1023.41 -13.4079 346.128 -5.20528 -24.3727 -4.89143 118.099 1355.47 89.4888 487.278 32.8307 67.0301 31.7518 186.171 839.871 1544.73 0.289497 -0.263662 0.937598 1.20894 1.26987 -1.07316 5.15534 0.025499 1.78136 0.183775 1.16358 -11.2714 0.0364951 -3.35818 -0.124119 -1.93714 -35.2847 0.738693 -11.9649 1.35272 -6.65606 46.0778 4.28168 17.1343 3.18781 10.6963 -88.9168 1.37874 -29.1627 -0.175228 -17.1233 68.7682 0.255715 23.5213 0.0763862 1.75044 0.0496131 8.18317 -362.586 0.771888 -112.371 0.262695 -2.85535 0.233027 -31.9224 996.723 -13.0328 337.097 -5.05981 -23.6899 -4.75468 115.017 1316.31 86.993 473.243 31.9157 65.1592 30.8666 180.834 815.136 1493.21 -0.30909 0.273778 -0.990117 -1.29058 -1.29255 1.11179 -5.48397 0.0640461 -1.81228 -0.208553 -1.11527 11.8207 -0.00582659 4.03759 0.0298433 2.55385 37.3518 -0.0600916 12.2307 -1.34176 6.77237 -49.0962 -4.65918 -17.7254 -3.4218 -11.0293 90.8132 -1.46466 30.0653 0.0359824 18.0912 -73.062 0.538356 -24.2562 0.235864 -1.97765 0.179268 -7.99796 381.517 -0.112359 129.347 -0.0333508 0.841349 -0.114316 44.6014 -1055.97 0.194022 -348.934 1.20632 23.3735 0.437533 -114.18 -1401.66 -94.5277 -493.833 -34.6704 -69.8978 -33.8775 -182.852 -865.499 -1592.42 -0.29833 0.271551 -0.96742 -1.25015 -1.26553 1.08352 -5.31264 0.0622997 -1.75557 -0.202685 -1.08044 11.6085 -0.00565391 3.96426 0.0291981 2.50629 36.4071 -0.0581944 11.9221 -1.30417 6.60344 -47.6481 -4.52919 -17.205 -3.32624 -10.7059 88.6075 -1.42369 29.3361 0.0358813 17.6526 -70.8666 0.523688 -23.5268 0.229417 -1.92206 0.174382 -7.75705 373.432 -0.109004 126.594 -0.0323444 0.82195 -0.11107 43.6434 -1028.43 0.184225 -339.843 1.17141 22.7181 0.42392 -111.212 -1361.17 -91.8918 -479.6 -33.7043 -67.9471 -32.9334 -177.602 -840.009 -1539.3 -0.448787 0.429931 -1.52892 -2.13419 -0.819477 1.3214 -7.95313 -0.098342 -2.51362 -0.283566 -1.60149 18.6106 -0.091112 6.27091 0.27132 3.86997 57.7161 -1.63747 20.1321 -2.58925 11.329 -81.1551 -5.97363 -29.2075 -4.35268 -18.0183 57.8485 0.526003 18.3843 0.404533 11.5452 -105.916 -0.918662 -34.1448 -0.261502 -2.70002 -0.254344 -10.6062 601.178 -1.93703 201.972 -0.63592 6.14452 -0.681451 68.233 -1632.04 29.399 -562.527 11.5307 45.8355 10.5049 -199.596 -2316.59 -123.351 -814.432 -45.9922 -90.7196 -44.5343 -299.999 -1254.45 -2189.14 -0.431082 0.430832 -1.49785 -2.06383 -0.817696 1.29079 -7.68613 -0.0955624 -2.42834 -0.275483 -1.54765 18.3707 -0.0885644 6.18925 0.264248 3.81815 56.3311 -1.59162 19.6464 -2.51649 11.0597 -78.6947 -5.80572 -28.3274 -4.2301 -17.476 56.9809 0.512564 18.1209 0.395484 11.3736 -102.569 -0.892724 -33.0603 -0.254086 -2.6232 -0.247137 -10.2657 590.454 -1.88286 198.357 -0.618131 5.98385 -0.662402 67.0056 -1590.88 28.5752 -548.308 11.208 44.5463 10.2108 -194.531 -2248.41 -119.889 -790.53 -44.7028 -88.1687 -43.2854 -291.239 -1216.04 -2106.89 -0.0476318 -0.0316111 -0.418716 -0.351103 0.408205 0.471195 -0.842811 0.0239626 -0.269413 -0.155538 -0.160016 -1.3358 -0.0204973 -0.463204 -0.465889 -0.300226 15.7942 0.415019 5.24476 -0.962863 3.51212 -13.3516 -6.79422 -4.62083 -4.78758 -2.64775 -28.5715 -5.02188 -9.55721 -6.29117 -5.75005 -11.2185 0.208236 -3.64348 0.0114835 -1.40134 0.0629988 -1.15296 -42.803 -0.441733 -14.6622 -0.147404 -10.0302 -0.0491177 -5.14466 -446.498 -8.21546 -148.917 -4.36091 17.3347 -3.49773 -49.8379 -381.128 -130.936 -130.481 -43.8713 -92.4408 -42.2985 -45.8655 -132.835 -492.669 -0.0454664 -0.0286872 -0.408933 -0.339576 0.393569 0.459113 -0.811965 0.0233094 -0.259437 -0.151197 -0.154061 -1.25482 -0.019926 -0.435688 -0.452935 -0.283077 15.3912 0.40363 5.1111 -0.936049 3.42203 -12.9477 -6.60588 -4.48145 -4.65481 -2.56748 -27.6639 -4.8828 -9.25362 -6.11683 -5.56735 -10.8412 0.202561 -3.52027 0.0111952 -1.36224 0.0612841 -1.11352 -40.6733 -0.42942 -13.9408 -0.143295 -9.75134 -0.0477269 -4.89667 -434.787 -7.98993 -145.013 -4.24089 16.8518 -3.40157 -48.5324 -369.928 -127.307 -126.652 -42.6551 -89.8774 -41.1259 -44.5228 -128.565 -475.565 -0.00748473 -0.00650199 -0.055872 0.107709 -0.0322437 0.0207647 -0.134828 0.0642312 -0.0243908 0.129461 -0.00104771 -0.289809 0.033996 -0.0318205 0.317408 0.0081126 2.09718 -0.205125 0.810666 -0.70351 0.476602 4.09308 -1.95947 1.37386 -1.02806 0.78356 2.23365 1.87116 0.991633 1.14692 0.603434 -1.80533 0.57007 -0.420173 0.197817 1.14745 0.173722 -0.0219008 -9.45074 0.729968 -1.76072 0.260206 6.8134 0.189135 0.329982 -59.1896 3.8121 -21.8933 1.28207 13.1475 1.30707 -8.7763 116.812 -36.8208 39.1783 -12.1242 -19.1772 -12.3911 13.234 -21.4398 -85.9345 -0.00767509 -0.00728266 -0.0534843 0.103879 -0.0297838 0.0197452 -0.134631 0.0624502 -0.0248995 0.125862 -0.00173545 -0.302426 0.0330537 -0.0378316 0.308597 0.00374268 2.0233 -0.199494 0.782905 -0.684138 0.460116 3.96366 -1.90548 1.33043 -0.99979 0.758589 2.11688 1.81933 0.945809 1.11504 0.575651 -1.78679 0.554263 -0.419068 0.192332 1.11556 0.168905 -0.0248361 -9.63259 0.709734 -1.86006 0.252994 6.62426 0.183889 0.271319 -57.2535 3.70746 -21.1872 1.24689 12.7855 1.27119 -8.49942 113.273 -35.8063 37.9914 -11.7902 -18.65 -12.0497 12.8332 -21.1257 -85.1875 -0.012156 -0.0105497 -0.0911044 0.175569 -0.0522218 0.0332363 -0.219039 -0.0324341 -0.0653873 -0.0205822 -0.0219595 -0.470614 -0.108038 -0.107313 -0.0176516 -0.0417387 3.41941 0.046934 1.091 -0.0902992 0.590255 6.67158 0.015301 2.35264 0.53106 1.35603 3.61651 -1.0334 1.36041 -1.0569 0.883988 -2.93319 -0.289501 -0.911656 -0.101628 -0.187956 -0.097254 -0.264645 -15.3508 -2.32136 -4.05578 -0.782325 -0.387414 -0.771834 -0.674311 -96.5053 -0.969664 -31.3481 -0.293859 1.52773 -0.352157 -9.90054 190.398 1.0817 66.0154 -0.558406 10.7556 -0.413713 23.7365 -34.8356 -139.62 -0.0124793 -0.011852 -0.0871867 0.1693 -0.0481752 0.0315783 -0.218842 -0.0315444 -0.0655425 -0.0200428 -0.0225416 -0.49184 -0.105053 -0.115781 -0.0172172 -0.0474642 3.2985 0.0455658 1.05197 -0.0879442 0.568446 6.46016 0.0145424 2.27856 0.516099 1.31305 3.42522 -1.00496 1.29226 -1.02794 0.841128 -2.90415 -0.28156 -0.903893 -0.0988401 -0.183023 -0.0945858 -0.263202 -15.6619 -2.25723 -4.18928 -0.760712 -0.377853 -0.750512 -0.737872 -93.34 -0.941524 -30.3142 -0.285269 1.48815 -0.341966 -9.57004 184.619 1.0454 64.0181 -0.54512 10.4529 -0.404409 23.0223 -34.335 -138.463 -0.0803595 -0.120349 -0.381957 1.05779 0.272689 -0.361407 -1.45842 0.0563919 -0.505596 0.0946425 -0.321123 -5.34624 0.0544327 -1.98017 0.314674 -1.31942 14.2568 0.520362 4.94828 0.254843 2.55626 40.1398 -2.57191 12.9505 -1.08463 8.27918 -19.5942 -2.12819 -6.03704 -0.0640109 -3.22518 -19.5756 0.492784 -6.7095 0.155853 0.807344 0.155999 -2.35825 -174.156 1.16336 -62.3461 0.391895 6.66664 0.382456 -23.5854 -401.619 -10.1577 -137.976 -3.4466 -5.52046 -3.52566 -48.9955 1145 -44.2171 374.08 -13.1385 -16.7753 -14.2561 119.555 -232.756 -1109.14 -0.0848092 -0.133148 -0.357248 1.01424 0.291476 -0.358886 -1.47738 0.0547571 -0.51148 0.0917222 -0.324276 -5.54483 0.0528925 -2.04111 0.305427 -1.35254 13.596 0.505261 4.72177 0.246354 2.43008 38.7575 -2.50417 12.5012 -1.0574 7.9948 -19.9756 -2.07073 -6.17897 -0.0649383 -3.32225 -19.5612 0.478487 -6.7005 0.151312 0.782324 0.151466 -2.35248 -176.782 1.13043 -63.1074 0.380803 6.47057 0.371624 -23.7649 -385.491 -9.86341 -132.471 -3.3466 -5.34063 -3.42358 -47.067 1108.15 -43.0588 361.999 -12.797 -16.3641 -13.8835 115.665 -231.002 -1105.83 0.0810463 0.121249 0.388504 -1.06287 -0.324802 0.385641 1.47063 -0.0518209 0.432558 -0.0628885 0.239664 5.38495 -0.0557684 1.60263 -0.138916 0.853335 -14.5035 -0.261125 -5.16756 -0.126064 -2.785 -40.3335 2.45016 -12.8062 1.09496 -8.33417 23.2495 1.98035 7.44322 -0.299235 3.85013 19.7385 -0.452092 6.07859 -0.150197 -0.52486 -0.136065 1.69635 175.404 -1.19201 54.375 -0.404299 -2.8904 -0.377792 15.3746 408.589 5.27994 142.889 2.33234 3.10687 1.97002 52.2747 -1150.53 41.8761 -371.949 11.8631 16.9532 12.7853 -116.156 234.686 1117.84 0.0854783 0.134026 0.363612 -1.01918 -0.342153 0.382451 1.48927 -0.0503125 0.440467 -0.0608463 0.245072 5.58253 -0.0541912 1.67404 -0.13453 0.899354 -13.8358 -0.253193 -4.93497 -0.121136 -2.65249 -38.9458 2.38579 -12.3609 1.06744 -8.04825 23.53 1.92698 7.54632 -0.28826 3.92995 19.7196 -0.43892 6.08708 -0.145812 -0.507653 -0.132083 1.7089 177.996 -1.15829 55.3573 -0.392864 -2.79877 -0.367089 15.7813 392.267 5.12054 137.248 2.26315 2.99378 1.91097 50.2554 -1113.53 40.7825 -359.927 11.5568 16.537 12.4533 -112.359 232.88 1114.29 -0.079946 -0.119804 -0.378136 1.05453 0.242726 -0.34699 -1.451 0.0530542 -0.42767 0.041133 -0.234355 -5.32243 0.0537801 -1.66111 0.0929785 -0.897842 14.1131 0.508013 4.84881 0.488965 2.53777 40.0161 -3.99977 13.2062 -1.97688 8.53006 -17.4915 -2.19801 -4.52061 -0.29261 -1.54518 -19.4764 0.463163 -6.0058 0.147324 0.331961 0.143194 -1.69581 -173.384 1.14936 -55.4053 0.401507 1.90465 0.366745 -16.9679 -397.562 -9.92147 -135.648 -3.62024 -9.92396 -3.58237 -47.0116 1141.47 -71.4164 378.554 -22.4723 -33.7745 -23.3023 124.893 -231.578 -1103.81 -0.0843914 -0.13258 -0.353566 1.0111 0.262279 -0.34485 -1.47002 0.0515118 -0.435663 0.0396933 -0.23988 -5.52086 0.052258 -1.7306 0.0898644 -0.942453 13.457 0.493255 4.62526 0.474004 2.41224 38.6378 -3.89253 12.75 -1.92496 8.23886 -17.9289 -2.13861 -4.70375 -0.287209 -1.68828 -19.4634 0.449686 -6.01585 0.143019 0.320095 0.139016 -1.70823 -176.014 1.11683 -56.3527 0.390149 1.84032 0.356348 -17.3284 -381.558 -9.63373 -130.211 -3.51544 -9.6224 -3.47874 -45.1393 1104.73 -69.5056 366.353 -21.8726 -32.893 -22.6794 120.856 -229.846 -1100.58 -0.0121168 -0.0103374 -0.0910231 0.170798 -0.0535283 0.0358774 -0.218271 -0.0039069 -0.100102 -0.111742 -0.0535882 -0.461075 0.00793672 -0.251711 -0.480154 -0.174322 3.41667 0.0812552 1.03205 0.370319 0.54054 6.49024 1.79153 2.07549 0.955244 1.06925 3.70925 -1.44055 0.890905 -1.48106 0.530035 -2.92264 -0.0359677 -1.21892 0.00213531 -0.998097 0.00570479 -0.567135 -15.039 0.169979 -7.12198 0.0570487 -10.3226 0.0346838 -3.76743 -96.4308 -1.6162 -30.2297 -0.70001 -7.15007 -0.905841 -8.8242 185.222 34.8773 60.1619 11.166 18.814 11.4718 18.9307 -34.7087 -138.48 -0.0124254 -0.0116073 -0.0871411 0.164695 -0.0495079 0.0341641 -0.217955 -0.0038061 -0.09925 -0.108681 -0.053267 -0.481745 0.00771386 -0.255912 -0.466927 -0.176216 3.29646 0.0789394 0.994855 0.359938 0.520238 6.28448 1.74165 2.0093 0.928557 1.03433 3.51759 -1.40084 0.836465 -1.44036 0.497405 -2.89264 -0.0350373 -1.20225 0.00205399 -0.970751 0.00552595 -0.557185 -15.341 0.165206 -7.1648 0.0554464 -10.0382 0.0337 -3.74347 -93.2794 -1.57021 -29.2307 -0.680198 -6.9497 -0.880347 -8.52483 179.599 33.9064 58.3306 10.855 18.2885 11.1524 18.3508 -34.2005 -137.289 0.0580814 0.0377349 0.508309 0.431612 -0.488067 -0.575465 1.0276 -0.247229 0.33364 0.0564016 0.177311 1.59336 -0.0980136 0.498324 0.405536 0.257072 -19.1742 -2.45184 -6.68829 0.0157646 -4.57141 16.4128 7.31691 5.4348 4.93888 2.8933 34.1582 6.80844 11.095 7.22187 6.30696 13.6777 -2.19142 4.48799 -0.75777 0.524461 -0.726912 1.4487 51.0427 -2.10381 16.3208 -0.752092 8.73798 -0.582155 4.98306 542.058 46.6734 186.837 16.4497 0.68073 15.7882 66.5654 468.509 141.25 155.723 48.2727 95.6175 48.1674 51.3761 161.95 597.848 0.0554167 0.0341331 0.496494 0.417407 -0.470392 -0.560735 0.989774 -0.240403 0.32126 0.0547936 0.170498 1.49433 -0.0953083 0.466188 0.394233 0.238921 -18.6862 -2.38414 -6.51752 0.0151001 -4.45378 15.9157 7.114 5.27003 4.80184 2.80449 33.067 6.61991 10.7391 7.0217 6.10298 13.2158 -2.13092 4.33586 -0.736848 0.509528 -0.706841 1.39921 48.4505 -2.04574 15.4751 -0.731331 8.49446 -0.566094 4.7133 527.862 45.3847 181.938 15.9955 0.666208 15.3522 64.8153 454.729 137.333 151.14 46.9341 92.9645 46.8317 49.8625 156.728 576.973 0.00767925 0.00655281 0.057505 -0.107931 0.0340412 -0.0230382 0.13832 -0.0342872 0.051274 -0.0973428 0.0267814 0.292193 -0.108774 0.121167 -0.36235 0.0810454 -2.15856 0.012879 -0.693791 0.172154 -0.330607 -4.10138 -0.0273203 -1.30692 -0.0758275 -0.560964 -2.3592 -0.946776 -0.848391 -0.189448 -0.404907 1.85204 -0.30393 0.664341 -0.104008 -0.861932 -0.1107 0.256909 9.52972 -2.33632 3.68932 -0.789671 -7.77878 -0.817417 1.58306 60.9227 -0.188695 19.8854 -0.00721917 -3.1338 0.0284167 6.37833 -117.048 -1.00604 -37.9298 -1.36296 -1.84011 -0.636045 -11.8241 21.9941 87.7501 0.00787186 0.00735052 0.055056 -0.104079 0.0315016 -0.0219473 0.138094 -0.0333343 0.0510618 -0.0946322 0.0267711 0.305141 -0.105763 0.12484 -0.352295 0.083029 -2.08268 0.0125658 -0.669161 0.16748 -0.318096 -3.97142 -0.0263587 -1.26524 -0.0735622 -0.542087 -2.2379 -0.920506 -0.806176 -0.184045 -0.382402 1.8328 -0.295483 0.656685 -0.101117 -0.83793 -0.107625 0.253412 9.7179 -2.27166 3.73816 -0.767815 -7.56292 -0.794794 1.58976 58.9329 -0.184287 19.2329 -0.00730338 -3.04877 0.0273539 6.16712 -113.496 -0.974292 -36.7754 -1.32394 -1.78602 -0.61714 -11.4617 21.6701 86.9841 0.163657 0.0292042 0.929416 0.375624 0.57921 -1.12505 2.91312 -0.125105 1.08399 -0.0942825 0.730925 1.27925 -0.0356074 0.723858 -0.135142 0.721472 -35.001 -1.53079 -11.0072 -0.777258 -5.64638 14.3221 0.784391 5.18529 -0.348985 3.57258 -40.5597 0.484975 -13.1806 0.423448 -7.60653 38.8532 -1.09541 13.9772 -0.358627 -0.771729 -0.370581 5.34346 41.4844 -0.763502 20.2268 -0.256219 -2.88109 -0.264637 10.9413 988.936 29.7171 318.231 10.0222 16.4251 9.4414 98.9884 409.194 16.6363 144.439 3.471 -5.25511 4.43146 53.2898 460.509 1447.28 0.160063 0.03065 0.901734 0.367233 0.559511 -1.09289 2.84084 -0.121635 1.05679 -0.0916325 0.712391 1.29228 -0.0346177 0.720006 -0.131328 0.711244 -33.9957 -1.48835 -10.6902 -0.75556 -5.48246 13.964 0.76317 5.05461 -0.338946 3.48151 -39.3089 0.471757 -12.7729 0.412114 -7.37012 37.8523 -1.06502 13.6153 -0.348676 -0.750009 -0.360301 5.20398 41.377 -0.74228 20.0147 -0.249097 -2.79978 -0.257283 10.7549 960.883 28.8933 309.194 9.74432 15.9671 9.17964 96.1705 398.601 16.1852 140.686 3.37805 -5.10239 4.31191 51.8975 448.427 1411.07 0.26901 0.0185694 1.68446 1.01151 -0.691655 -1.41442 4.77616 -0.169011 1.72963 -0.226697 1.119 0.766447 -0.0685686 0.161041 -0.230043 -0.0152399 -63.4936 -1.57201 -19.5921 -1.41714 -10.1296 38.4911 -2.5054 12.8223 -2.44544 7.41757 48.4283 -1.20896 15.509 -1.72835 8.8376 63.6466 -1.47517 22.4747 -0.532435 -1.90648 -0.492701 8.33942 24.3601 -1.47218 6.09644 -0.494911 -4.92932 -0.460464 0.659957 1794.53 31.2095 570.4 9.93648 29.9337 9.04411 172.349 1099 -43.1331 366.743 -15.7423 -42.8322 -15.3556 122.095 754.051 2262.08 0.260379 0.0151769 1.64039 0.980982 -0.667826 -1.37664 4.63348 -0.16435 1.67824 -0.220481 1.0859 0.683406 -0.0666784 0.135932 -0.223777 -0.0272437 -61.785 -1.52866 -19.0662 -1.3782 -9.85935 37.3779 -2.43671 12.4514 -2.3783 7.20252 46.9241 -1.17577 15.0249 -1.68103 8.55992 61.7922 -1.43449 21.8216 -0.51775 -1.85423 -0.479113 8.09816 22.3579 -1.43159 5.48412 -0.481268 -4.79507 -0.447774 0.493229 1745.79 30.3487 554.925 9.66249 29.1107 8.79478 167.685 1067.67 -41.9517 356.29 -15.3108 -41.6569 -14.9347 118.614 732.36 2194.63 -0.196458 -0.036725 -1.11795 -0.48154 -0.375909 1.16506 -3.49684 0.110401 -1.27101 0.000776088 -0.803246 -1.6064 -0.0199292 -0.638328 -0.294365 -0.376099 42.1019 1.64233 12.7151 1.00355 6.3643 -18.3582 0.82753 -6.47224 1.06962 -4.05311 26.2897 -1.27282 8.46513 -1.03648 5.16377 -46.6377 0.961439 -16.5094 0.339985 -0.0725452 0.340197 -6.16334 -52.0693 -0.429876 -19.5775 -0.126174 -6.35102 -0.17197 -8.10611 -1189.57 -31.9965 -372.902 -10.3904 -21.0499 -9.87016 -108.702 -524.489 13.5731 -181.817 3.85955 18.5837 4.81867 -64.9181 -552.771 -1742.8 -0.19211 -0.0383327 -1.08473 -0.470546 -0.361229 1.13162 -3.40977 0.107336 -1.23909 0.000705378 -0.782987 -1.61833 -0.0193837 -0.639495 -0.286312 -0.37702 40.8941 1.59679 12.3488 0.975556 6.17925 -17.8947 0.804091 -6.30805 1.03958 -3.95002 25.4123 -1.23784 8.18075 -1.00825 4.99065 -45.4335 0.934739 -16.0815 0.330544 -0.0709764 0.330752 -6.00255 -51.8397 -0.418108 -19.4404 -0.122726 -6.17726 -0.167255 -8.01721 -1155.86 -31.1094 -362.313 -10.1023 -20.4633 -9.59643 -105.602 -510.826 13.1872 -177.071 3.74925 18.0612 4.68188 -63.2175 -538.244 -1699.05 0.0149488 0.0243103 0.0333415 -0.292971 0.0551019 0.257949 0.273798 0.00433048 0.100428 0.0503542 0.0600479 1.09172 -0.0064012 0.411894 0.25806 0.25434 -1.21993 -0.118571 -0.415094 -0.431073 -0.172727 -11.1185 -0.883941 -3.65301 -0.665125 -2.29304 -3.7388 3.2107 -1.37648 1.95023 -0.77192 3.68592 0.0400742 1.31222 0.00284898 0.453906 0.00350752 0.492821 35.6858 -0.136281 12.9341 -0.0458167 5.56277 -0.0252821 5.00177 34.1323 2.26354 11.571 1.17953 8.18158 1.45586 4.0022 -317.168 -18.1446 -104.874 -6.14125 -13.7365 -5.86929 -34.3729 43.89 216.309 0.0163308 0.0279779 0.0286131 -0.281022 0.0464927 0.252826 0.282182 0.00423094 0.102997 0.049043 0.0616256 1.15476 -0.0062148 0.431639 0.251069 0.266037 -1.11448 -0.115101 -0.379489 -0.418763 -0.153021 -10.7377 -0.85858 -3.52745 -0.645984 -2.21471 -3.38692 3.12228 -1.25529 1.89702 -0.700443 3.72579 0.0391456 1.32344 0.00283231 0.442076 0.00346926 0.49519 36.7015 -0.13231 13.2453 -0.0444813 5.41206 -0.0245145 5.08727 31.8373 2.19733 10.7965 1.14565 7.94799 1.41437 3.73721 -307.002 -17.6254 -101.506 -5.96552 -13.3424 -5.70113 -33.2652 43.9364 217.69 0.0023255 0.00383275 0.0051976 -0.0446404 0.00410437 0.0405519 0.0425681 -0.0496066 0.0252789 -0.0691896 0.0185769 0.171875 -0.0294707 0.0837832 -0.16591 0.0581559 -0.190299 0.656579 -0.13351 1.01611 -0.0864526 -1.69413 1.06207 -0.489675 0.766934 -0.273977 -0.268669 -4.46039 -0.460838 -1.0696 -0.306142 0.572952 -0.440621 0.289874 -0.153135 -0.613913 -0.139213 0.162131 5.61564 -0.632887 2.44223 -0.225589 -3.561 -0.167597 1.19142 5.32557 -12.3651 3.1008 -4.25903 -19.1338 -4.23634 1.92142 -48.3271 20.0199 -14.7053 7.42963 14.4379 7.00693 -3.95037 6.82178 33.7881 0.00253493 0.00438844 0.00447353 -0.0428193 0.00291062 0.0397369 0.0438237 -0.0482315 0.0253949 -0.0672635 0.0185568 0.181335 -0.0286542 0.0862134 -0.161299 0.0594033 -0.174103 0.638449 -0.12614 0.988064 -0.0817855 -1.63611 1.03283 -0.472393 0.745836 -0.264127 -0.223355 -4.33696 -0.435418 -1.03991 -0.290032 0.578728 -0.428406 0.289102 -0.148891 -0.596823 -0.135353 0.160086 5.76568 -0.615352 2.47666 -0.219339 -3.46204 -0.162951 1.1926 4.9723 -12.0237 2.94574 -4.14142 -18.6057 -4.11936 1.84475 -46.7779 19.4689 -14.2274 7.22504 14.0407 6.81402 -3.81716 6.82526 33.9763 -0.00272719 -0.00772268 0.0125155 0.0113724 -0.0942594 0.0380624 -0.0503341 -0.0199575 -0.0144276 -0.0293743 -0.00488011 -0.342657 -0.0882035 -0.113187 -0.12067 -0.0605016 -0.479933 0.149134 -0.19198 0.119 -0.173312 0.424497 0.0355269 0.137652 -0.498703 0.105928 6.58229 0.0189628 2.22407 0.0224066 1.35828 -0.679262 -0.177661 -0.205931 -0.0624766 -0.262242 -0.0625488 -0.0554384 -11.158 -1.89514 -3.69964 -0.639553 -2.59815 -0.651683 -1.22283 13.6414 -2.79739 5.16425 -0.843723 -2.21706 -0.834425 2.14093 12.0416 0.725767 3.94673 0.927118 -9.45438 0.794902 1.27684 -8.098 -51.1497 -0.00306445 -0.00850661 0.0130442 0.0101738 -0.0900239 0.0365474 -0.0526097 -0.0194101 -0.0152574 -0.0285806 -0.00548949 -0.354608 -0.0857661 -0.117213 -0.117366 -0.0631336 -0.483141 0.144965 -0.192215 0.11562 -0.17195 0.395925 0.0343344 0.128208 -0.485082 0.099572 6.34313 0.0183518 2.14345 0.02162 1.30919 -0.693071 -0.172789 -0.211156 -0.0607629 -0.255155 -0.0608323 -0.0575826 -11.3097 -1.84277 -3.75106 -0.62188 -2.52702 -0.633675 -1.24045 13.5746 -2.7192 5.12588 -0.820098 -2.15406 -0.811064 2.11718 11.3881 0.701697 3.73026 0.900125 -9.19615 0.771579 1.20542 -8.16372 -51.4275 +11 -0.0445975 -0.0764058 -0.0872557 0.801237 -0.0517859 -0.728486 -0.808711 -0.0732612 -0.30458 -0.13042 -0.168232 -3.30857 0.00110162 -1.25293 -0.188357 -0.739139 3.48938 0.709099 1.17918 0.764204 0.443978 30.6356 0.908019 9.99855 0.308988 6.0451 3.16828 -5.88891 1.62107 -5.19239 0.957261 -10.8258 -0.667317 -3.92866 -0.210421 -1.18257 -0.253391 -1.52892 -105.13 0.00223723 -38.2218 -0.0185533 -3.98727 -0.0478096 -14.9039 -106.661 -14.8113 -35.9313 -4.89894 -15.9724 -4.62256 -12.1431 880.208 27.1041 291.044 7.36589 13.4112 7.77707 95.7848 -128.316 -623.035 -0.0475593 -0.0842237 -0.0750859 0.769957 -0.0346459 -0.713807 -0.823478 -0.0714202 -0.308635 -0.127088 -0.171202 -3.42515 0.000949756 -1.28783 -0.183368 -0.760554 3.19203 0.688196 1.07935 0.741618 0.390637 29.6128 0.877101 9.66251 0.295975 5.84133 2.56007 -5.72929 1.40185 -5.0511 0.825719 -10.855 -0.6505 -3.93046 -0.205176 -1.1523 -0.246983 -1.52405 -106.583 -0.000368353 -38.622 -0.0188595 -3.88162 -0.0473198 -14.9801 -99.5768 -14.3751 -33.5538 -4.75482 -15.5008 -4.48587 -11.3422 852.488 26.2428 281.85 7.12109 12.9544 7.52172 92.7406 -127.677 -622.108 -0.0024614 -0.00480341 -0.00257703 0.0983685 -0.358139 0.158839 -0.0451551 -0.0205521 -0.0273825 -0.0632147 -0.0393232 -0.210109 0.195809 -0.0848311 0.0482262 -0.0739296 0.0976311 0.336662 0.112732 0.850018 0.236413 3.76468 -1.72333 1.29252 -1.10966 0.794171 23.7142 -0.849771 7.49712 -0.541213 4.37659 -0.60672 -0.183047 -0.312002 -0.071432 -0.561359 -0.0754435 -0.17596 -6.69764 4.1029 -2.54475 1.33993 1.00833 1.37281 -1.07887 -2.92687 -6.93369 -2.627 -2.33146 -17.4984 -2.35968 -2.02672 108.199 -31.8485 37.0007 -11.0348 -20.3544 -11.478 12.8152 -7.20457 -37.0011 -0.00274094 -0.00549339 -0.00169763 0.0948911 -0.346918 0.153984 -0.0469837 -0.0199985 -0.0276589 -0.0614871 -0.0388661 -0.221541 0.190375 -0.0882477 0.0468715 -0.0753522 0.0782993 0.327232 0.104044 0.826357 0.226465 3.64597 -1.67607 1.25183 -1.0793 0.769164 23.0142 -0.826523 7.27503 -0.526432 4.24667 -0.617184 -0.178115 -0.312525 -0.0695018 -0.546016 -0.0734045 -0.174191 -6.87372 3.98905 -2.59513 1.30275 0.980002 1.33472 -1.0895 -2.50364 -6.73949 -2.43972 -2.26618 -17.0113 -2.2936 -1.93209 104.925 -30.9755 35.882 -10.7326 -19.7977 -11.1634 12.4278 -7.24649 -37.3291 0.0103476 0.0178526 0.0296641 -0.187161 -0.0908066 0.186529 0.187299 -0.0686908 0.0315384 -0.0269238 0.0199292 0.770992 0.0741479 0.279505 0.169733 0.182719 -1.19909 0.656612 -0.304527 0.50114 -0.144711 -7.1579 0.757932 -1.43529 -0.170335 -0.705156 6.07477 3.03353 2.22057 1.69343 1.39488 2.5058 -0.604003 0.564003 -0.251075 -0.232035 -0.233168 0.00471747 24.4773 1.55902 8.6385 0.475859 3.56679 0.482811 3.18386 36.7888 -13.4357 10.3209 -4.23069 -10.2269 -4.29391 2.12969 -205.674 12.266 -50.7356 8.80074 -5.01555 6.40949 -4.72112 29.6923 144.521 0.0109592 0.0194842 0.0267551 -0.180032 -0.0916527 0.18254 0.190066 -0.066748 0.0333382 -0.0261181 0.0210099 0.794201 0.0721202 0.286659 0.165081 0.186622 -1.12293 0.638696 -0.281716 0.487564 -0.131919 -6.92236 0.738173 -1.38289 -0.164664 -0.677847 6.0179 2.95025 2.19638 1.64706 1.37872 2.50684 -0.586917 0.572055 -0.243996 -0.225077 -0.226579 0.0126066 24.7334 1.51638 8.71145 0.462854 3.46903 0.469617 3.20033 34.8859 -13.0691 9.7392 -4.11531 -9.94993 -4.17683 1.97128 -199.263 11.9499 -49.0879 8.56571 -4.85836 6.24051 -4.50664 29.4937 144.013 -0.55309 1.09862 0.208703 -0.642154 -1.43486 -1.61277 -9.79762 -0.52276 -3.60108 -0.698837 -2.50733 46.0446 -0.70986 14.6722 -0.339547 8.65056 -8.59939 1.34851 -2.23658 0.667408 -1.01483 -24.6323 -4.6129 -10.9132 -3.92013 -7.80852 95.0714 -2.50316 30.2188 -1.87096 17.9546 -130.153 -4.84899 -46.4716 -1.8567 -6.51579 -1.9429 -17.5822 1447.56 -14.5978 468.794 -4.56959 -6.58808 -4.57966 147.13 265.543 -27.1927 75.6723 -7.58149 -13.1077 -8.09758 16.2802 -708.489 -96.2625 -289.373 -41.7448 -81.1994 -40.9622 -133.083 -1536.8 -694.462 -0.538179 1.06722 0.20387 -0.62525 -1.39359 -1.56864 -9.52986 -0.508299 -3.50255 -0.679509 -2.43862 44.7491 -0.69021 14.259 -0.330165 8.40689 -8.38071 1.31104 -2.18116 0.648785 -0.990709 -23.967 -4.48569 -10.6167 -3.81199 -7.59577 92.3876 -2.43417 29.3649 -1.81939 17.4471 -126.58 -4.71484 -45.1952 -1.80533 -6.33556 -1.88915 -17.0988 1407.05 -14.1937 455.668 -4.4431 -6.40607 -4.4529 143.007 258.589 -26.437 73.7106 -7.37068 -12.7418 -7.87246 15.8744 -689.19 -93.607 -281.468 -40.5925 -78.9587 -39.8315 -129.435 -1494.52 -676.814 0.564264 -1.1218 -0.210783 0.657164 1.44173 1.65599 9.99564 0.75624 3.75218 0.82835 2.51608 -47.0157 0.820244 -15.021 0.476352 -8.96206 8.68563 -0.55825 3.321 -0.589513 1.65858 25.2085 4.71229 10.6398 3.79861 7.46378 -95.525 2.94796 -30.5423 2.45277 -18.0086 132.783 6.92102 48.1045 2.6492 7.66931 2.70407 18.6705 -1478.09 16.9055 -479.504 5.23773 9.44442 5.26004 -151.037 -268.211 10.9248 -98.2871 3.54287 11.4985 3.52746 -38.6485 725.064 98.3512 286.005 40.7072 79.0109 39.8884 127.03 1567.87 705.362 0.54907 -1.08969 -0.205956 0.639904 1.40017 1.61069 9.72263 0.735314 3.64955 0.805436 2.44718 -45.6919 0.797537 -14.5977 0.463182 -8.70949 8.46587 -0.542657 3.23598 -0.573037 1.6169 24.5284 4.58237 10.3512 3.69386 7.26082 -92.8252 2.86667 -29.6783 2.38509 -17.4989 129.14 6.7295 46.7836 2.57588 7.45714 2.62924 18.1572 -1436.7 16.4376 -466.072 5.09274 9.18333 5.11444 -146.803 -261.211 10.6195 -95.7081 3.44387 11.1769 3.42886 -37.6262 705.328 95.6385 278.201 39.5839 76.8313 38.7877 123.552 1524.75 687.518 -0.774611 1.56488 0.24723 -1.02536 -1.28289 -2.53065 -13.7169 -0.972858 -4.76511 -0.938831 -3.25468 65.6137 -0.997517 21.4412 -0.503029 12.8431 -10.163 1.44132 -3.53128 1.24903 -2.04027 -39.3073 -7.38876 -15.4562 -5.54911 -10.9176 85.0566 -1.71786 25.1552 -1.48308 14.7716 -182.195 -8.9226 -62.6057 -3.33164 -8.7718 -3.37583 -22.0485 2063.07 -20.5075 679.306 -6.41529 -9.78959 -6.46195 220.999 313.58 -29.0028 107.624 -8.72489 -24.9644 -9.28066 38.0037 -1130.35 -154.135 -424.137 -68.7423 -116.024 -63.81 -174.882 -2151.18 -879.949 -0.752655 1.52272 0.239218 -0.995871 -1.24924 -2.4599 -13.3325 -0.945889 -4.63164 -0.912794 -3.16362 63.8212 -0.969874 20.8556 -0.489069 12.4923 -9.85754 1.40155 -3.42545 1.21461 -1.97886 -38.1978 -7.18342 -15.021 -5.39488 -10.6109 82.7629 -1.66986 24.4792 -1.4417 14.375 -177.109 -8.67527 -60.8585 -3.23929 -8.52854 -3.28226 -21.4333 2006.45 -19.9392 660.665 -6.23751 -9.51787 -6.28287 214.936 304.402 -28.2026 104.478 -8.48424 -24.2765 -9.02464 36.8957 -1098.64 -149.853 -412.254 -66.8334 -112.8 -62.0378 -169.991 -2091.25 -853.627 -1.14921e-05 -1.3735e-05 -6.01272e-05 0.000123346 -3.77501e-05 2.5967e-05 -0.000180555 0.110256 0.00229278 0.243605 -0.0384205 -0.000447033 -0.00347954 -0.0153649 0.346448 -0.0432035 0.00259873 -0.28353 0.0632804 -0.551861 0.184251 0.00483749 -2.39927 -0.203483 -2.1495 -0.0198501 0.00282374 3.70962 -0.327144 2.94374 -0.337863 -0.0022966 0.976373 0.0200693 0.326347 2.15724 0.375576 0.0266134 -0.0127057 -0.0729346 -0.323171 0.00492687 7.26169 0.0366051 -0.333848 -0.0814928 5.83439 -1.31158 2 11.3561 1.83347 -1.32596 0.140155 -45.9991 -3.88525 -16.1732 -41.2108 -16.5004 -4.11911 -0.026516 -0.104284 -6.05533e-06 -1.23961e-06 -7.03559e-05 0.000131011 -5.58581e-05 3.19535e-05 -0.000130227 0.107203 0.00224451 0.236858 -0.037347 -0.000180716 -0.00338302 -0.0148545 0.336852 -0.0419557 0.00277151 -0.275676 0.0616096 -0.536574 0.179198 0.00491597 -2.33281 -0.197775 -2.08996 -0.0192559 0.00338024 3.60688 -0.31787 2.86221 -0.328377 -0.0018316 0.949331 0.0196483 0.317309 2.09749 0.365174 0.025922 -0.00703116 -0.0709113 -0.31244 0.00479141 7.06056 0.0355923 -0.324005 -0.0842723 5.67276 -1.27694 1.9446 11.0416 1.78268 -1.2898 0.140347 -44.7249 -3.77626 -15.7252 -40.0693 -16.0433 -4.00454 -0.0222271 -0.0814824 -0.0380159 -0.0337265 -0.290776 0.566038 -0.171057 0.0834903 -0.677636 -0.0445954 -0.289413 -0.118537 -0.107841 -1.43813 0.24888 -0.592933 0.203133 -0.218102 11.9439 -0.00885286 4.03791 0.815862 2.27751 21.6847 2.72501 7.95513 2.14284 4.60898 11.2762 -2.83143 3.66686 -1.72666 2.41903 -9.02041 -0.410203 -3.57772 -0.161579 -1.07248 -0.170908 -1.59018 -45.4703 5.2077 -17.551 1.71515 4.24094 1.7822 -7.49769 -368.437 -0.589564 -124.143 -0.229037 -17.6563 -0.441515 -42.3171 623.441 59.1217 222.978 20.4313 46.3942 21.6597 84.9315 -106.62 -412.395 -0.0379286 -0.0350778 -0.280479 0.548269 -0.162706 0.0799128 -0.667418 -0.0434035 -0.284271 -0.115319 -0.106609 -1.4462 0.241959 -0.592522 0.197454 -0.221697 11.5669 -0.00889819 3.91061 0.792938 2.20499 21.044 2.64821 7.7212 2.08247 4.47296 10.8442 -2.75381 3.52519 -1.67942 2.32787 -8.84629 -0.399225 -3.50407 -0.157238 -1.04335 -0.166315 -1.55476 -45.215 5.06288 -17.4005 1.66746 4.12237 1.73265 -7.40251 -357.282 -0.567256 -120.387 -0.220754 -17.1605 -0.427295 -41.0381 605.405 57.4588 216.541 19.856 45.0895 21.0506 82.4891 -104.338 -404.729 -0.0666992 -0.0477184 -0.5778 -0.425462 0.646984 0.588881 -1.17419 -0.29798 -0.430928 -0.169191 -0.24386 -1.96051 0.192218 -0.824732 -0.0580183 -0.533234 23.8187 -2.27936 7.54461 -0.551209 4.80572 -16.2812 4.54384 -6.44446 0.310541 -3.98178 -42.7798 -6.93061 -15.3348 -3.83399 -9.26577 -15.5656 -2.66493 -5.55276 -1.01759 -1.53724 -0.973596 -2.09186 -61.2216 4.01725 -24.0147 1.23273 -1.23816 1.29203 -10.4634 -735.616 45.3607 -237.411 14.7552 9.60718 15.2922 -73.978 -467.915 81.9615 -176.399 39.3936 1.97164 30.2712 -73.8616 -183.602 -666.483 -0.0632661 -0.0426435 -0.565481 -0.410244 0.623131 0.574648 -1.12763 -0.289656 -0.414273 -0.164399 -0.234223 -1.82754 0.18694 -0.775594 -0.0563251 -0.502639 23.2348 -2.21575 7.36102 -0.535405 4.68812 -15.7644 4.42016 -6.24363 0.303623 -3.85776 -41.3983 -6.73733 -14.8442 -3.72684 -8.96945 -15.0101 -2.59049 -5.35717 -0.989183 -1.49373 -0.946399 -2.01976 -57.877 3.90694 -22.7984 1.1989 -1.20206 1.25656 -9.98887 -716.801 44.0945 -231.357 14.3433 9.33005 14.8654 -72.1045 -453.692 79.7331 -171.085 38.3179 1.9493 29.4478 -71.668 -177.415 -641.854 0.169587 0.144348 1.19679 -0.312586 -1.4244 -0.265148 3.00824 -0.0136325 0.975986 -0.0912218 0.536579 6.07734 -0.150572 2.24262 -0.213995 1.36364 -49.2305 0.746895 -17.3021 0.914735 -10.2884 -11.9644 -2.43175 -4.08649 -1.20756 -2.6185 94.4693 1.80013 30.6328 1.73934 17.956 39.9799 -0.0531792 13.1262 0.000629405 -0.707206 -0.0352916 4.26711 191.35 -3.11877 68.3869 -0.98751 -4.41529 -1.04404 25.8649 1519.36 -12.1842 525.493 -4.72319 -15.2437 -4.60355 188.085 -343.876 -50.4137 -117.188 -19.1092 -26.0793 -17.9531 -41.3047 472.178 1800.27 0.165931 0.142812 1.16122 -0.301675 -1.38884 -0.256441 2.93413 -0.0132083 0.952049 -0.0886257 0.523608 5.96063 -0.146371 2.19775 -0.208011 1.33625 -47.8171 0.726521 -16.8062 0.889751 -9.99322 -11.5898 -2.36297 -3.95865 -1.17301 -2.53696 91.9817 1.75113 29.8275 1.69179 17.4847 38.9541 -0.0512931 12.7901 0.0007564 -0.687003 -0.0341627 4.15821 187.132 -3.03176 66.8543 -0.959955 -4.29181 -1.01491 25.2697 1476.25 -11.8532 510.595 -4.59446 -14.8287 -4.47819 182.76 -333.524 -48.9899 -113.661 -18.5698 -25.3358 -17.446 -40.0637 459.823 1754.46 0.0871248 0.0795039 0.550256 -0.338306 0.373773 -0.584833 1.54961 -0.0457378 0.516976 -0.0705784 0.353714 3.36955 0.11251 1.28167 -0.0355138 0.94143 -22.6113 -0.0852984 -8.0131 0.402011 -4.73141 -12.9419 1.97968 -3.9849 1.20593 -2.47701 -24.6805 1.06126 -7.98947 1.1024 -4.78188 20.6129 -0.370146 6.89375 -0.103845 -0.573043 -0.143814 2.31922 106.325 2.37906 38.7964 0.704675 -0.705243 0.700807 15.2415 697.587 3.21687 242.639 0.206654 -6.63017 0.536556 87.8099 -371.904 33.8583 -118.391 9.8518 19.9565 10.8711 -34.7925 243.555 947.922 0.0861696 0.0807528 0.531627 -0.32578 0.357965 -0.566725 1.51961 -0.0444056 0.506996 -0.0685262 0.346567 3.34855 0.109436 1.27035 -0.0344508 0.929906 -21.9153 -0.0824972 -7.76782 0.391369 -4.5861 -12.5229 1.92685 -3.854 1.17407 -2.39578 -23.8162 1.03307 -7.70762 1.07275 -4.61294 20.1563 -0.359315 6.74124 -0.100766 -0.556309 -0.139618 2.268 104.896 2.31405 38.2286 0.685442 -0.684047 0.681686 14.9892 676.831 3.11874 235.439 0.198002 -6.45667 0.518688 85.2164 -360.443 32.9589 -114.718 9.5931 19.4334 10.5839 -33.693 237.822 927.339 -0.153969 -0.143426 -0.98904 0.438211 0.690272 0.26646 -2.73703 0.0672415 -0.729993 -0.0155241 -0.402307 -6.06905 0.107501 -1.73752 -0.091011 -0.924142 40.651 0.694982 14.1852 -0.0503009 8.41029 16.7562 -0.482372 5.24431 0.272149 3.46348 -45.8897 -5.48085 -15.9369 -4.41451 -9.35384 -36.4013 0.533873 -10.5523 0.155967 -0.229208 0.211487 -2.47429 -191.407 2.21586 -57.8771 0.719754 -1.97801 0.738526 -15.1725 -1254.23 -16.9298 -431.707 -4.47719 -1.91851 -4.91808 -153.338 481.442 -3.94548 154.888 -5.03262 9.31318 -2.39438 48.1379 -430.067 -1682.85 -0.15195 -0.14477 -0.956427 0.421211 0.679558 0.256137 -2.68111 0.0652784 -0.716458 -0.0152441 -0.395246 -6.01238 0.104459 -1.72664 -0.0886123 -0.92096 39.4177 0.675057 13.7563 -0.0496672 8.15538 16.1989 -0.472098 5.06743 0.262227 3.3481 -44.8972 -5.33091 -15.5888 -4.29359 -9.15097 -35.5692 0.518194 -10.3192 0.151335 -0.224187 0.205303 -2.42582 -188.441 2.15312 -57.0547 0.69938 -1.92579 0.717624 -15.014 -1217.28 -16.4469 -419.01 -4.34867 -1.84974 -4.77723 -148.843 466.32 -3.89538 149.991 -4.91505 9.00952 -2.34944 46.5953 -419.715 -1644.98 -0.00109798 -0.00329905 0.0171565 0.0349891 -0.301317 0.141356 -0.0208279 -0.0444398 -0.0123786 -0.0771633 -0.01524 -0.146039 0.00287471 -0.0505464 -0.131713 -0.0430138 -0.713563 0.722721 -0.194543 0.80667 -0.0299357 1.3352 -1.5147 0.39502 -1.71128 0.1938 19.9508 -2.56575 6.25162 -1.51851 3.71233 -0.28278 -0.394035 -0.142668 -0.130431 -0.684062 -0.145601 -0.0795319 -4.67267 0.0593159 -1.59816 0.000975517 -2.76253 -0.0174038 -0.565139 22.1026 -14.8257 6.48631 -4.66964 -16.5474 -4.688 1.56243 38.3373 -28.6193 11.8949 -10.2154 -32.4843 -11.2236 3.41843 -3.37499 -21.2099 -0.00137527 -0.00393599 0.0173963 0.0333538 -0.29182 0.137038 -0.0229759 -0.0432227 -0.0129515 -0.0750466 -0.0153772 -0.15726 0.00278619 -0.054249 -0.128082 -0.0448933 -0.708513 0.702611 -0.194079 0.784223 -0.0321156 1.28545 -1.47317 0.379746 -1.66421 0.185768 19.36 -2.49494 6.06569 -1.47664 3.60181 -0.299078 -0.383243 -0.146826 -0.126862 -0.665297 -0.141613 -0.0800763 -4.86323 0.0574865 -1.66085 0.000888375 -2.68636 -0.016983 -0.585334 21.7932 -14.4131 6.408 -4.53969 -16.0869 -4.55751 1.55322 37.0305 -27.8347 11.4823 -9.93544 -31.5909 -10.9156 3.29507 -3.4952 -21.8195 0.00108523 0.00326126 -0.0169759 -0.0346436 0.298255 -0.139908 0.0206062 0.0145906 0.00889248 0.0481267 0.00938229 0.144478 -0.142532 0.0377112 -0.02283 0.0217873 0.706153 -0.321351 0.268663 -0.737401 0.146766 -1.32193 1.96441 -0.443198 1.28363 -0.27137 -19.7477 1.77324 -5.69932 1.21023 -3.16085 0.279853 0.1297 0.111473 0.0494823 0.42692 0.0531146 0.0499468 4.62385 -2.98659 1.32375 -0.969145 -0.476777 -0.991982 0.296325 -21.8741 6.56665 -7.98613 2.22608 15.1225 2.18858 -3.12081 -37.9555 37.2457 -12.7753 13.1352 24.2885 13.439 -4.28923 3.34054 20.9919 0.0013638 0.00390144 -0.0172229 -0.0330158 0.288839 -0.135628 0.0227685 0.0142003 0.00956471 0.0468143 0.00968344 0.155788 -0.138575 0.0417847 -0.0221809 0.024264 0.701353 -0.312358 0.266161 -0.716873 0.145719 -1.27251 1.91042 -0.426577 1.24841 -0.261181 -19.1625 1.72438 -5.52864 1.17689 -3.06558 0.296305 0.126231 0.116519 0.0481546 0.415278 0.0516884 0.051319 4.81672 -2.90368 1.39436 -0.942241 -0.463219 -0.964445 0.324074 -21.5719 6.38286 -7.86658 2.1638 14.7015 2.12732 -3.06854 -36.6586 36.2222 -12.3382 12.7744 23.622 13.0697 -4.14166 3.46235 21.6112 -0.00255047 -0.00828812 0.046577 0.0884285 -0.803926 0.385709 -0.0487733 -0.0319296 -0.00638331 -0.0196872 0.00449614 -0.367624 0.0416928 -0.0745497 0.100958 -0.00242389 -1.9364 0.581443 -0.677441 0.571773 -0.422065 3.37396 -0.648765 1.30259 -1.19846 0.870166 53.2306 1.01182 17.4321 0.555718 10.6437 -0.663817 -0.283927 -0.134465 -0.109731 -0.176089 -0.098204 0.0145733 -11.7698 0.87153 -2.92107 0.26102 2.11166 0.244301 -0.288861 59.9717 -11.8385 20.6758 -3.80686 -11.6238 -4.01481 7.33214 96.8706 -11.3732 35.8919 -6.35235 -22.155 -5.26655 14.4268 -7.93207 -51.8396 -0.00328204 -0.00995734 0.0471511 0.0842424 -0.778658 0.373975 -0.0545264 -0.0310812 -0.00859399 -0.0191955 0.00291338 -0.397241 0.0405148 -0.0857878 0.0981177 -0.0103629 -1.92113 0.565097 -0.671516 0.555664 -0.41822 3.24721 -0.631898 1.25521 -1.16612 0.839118 51.6568 0.983129 16.9159 0.539843 10.3288 -0.70834 -0.276381 -0.151883 -0.106803 -0.171687 -0.0956008 0.0070072 -12.278 0.846905 -3.119 0.253634 2.05226 0.237375 -0.374322 59.1 -11.5056 20.3673 -3.69981 -11.2963 -3.90196 7.21785 93.549 -11.0793 34.6812 -6.1842 -21.5577 -5.12831 13.9525 -8.26947 -53.5248 -0.200796 0.0679677 -0.927229 -0.779285 -0.943444 1.24994 -3.54796 -0.00541324 -1.26675 -0.0789354 -0.846354 2.89601 -0.0287057 0.683141 -0.147828 0.188551 38.2066 -0.673846 12.0754 -0.967292 6.72706 -29.843 -0.452964 -9.81636 -0.646866 -6.05274 62.6445 0.256758 20.8751 0.151443 12.7023 -47.0916 -0.127288 -16.4849 -0.0233821 -0.817211 -0.0400309 -5.99298 91.5422 -0.583709 24.6274 -0.200543 -3.06472 -0.227565 4.1618 -1179.8 11.3902 -380.217 3.76582 17.1222 4.22705 -117.995 -857.887 -18.1435 -285.134 -3.05089 -19.7071 -4.79869 -93.7921 -555.808 -1327.99 -0.193376 0.0704836 -0.905865 -0.753677 -0.924266 1.21775 -3.43324 -0.00517999 -1.22614 -0.0766249 -0.819534 2.90799 -0.0278569 0.695035 -0.143633 0.201874 37.2372 -0.654623 11.7707 -0.939872 6.55891 -28.9393 -0.437865 -9.5183 -0.626977 -5.869 61.1399 0.251189 20.3741 0.148366 12.397 -45.6415 -0.123025 -15.9794 -0.0224765 -0.793477 -0.0386517 -5.8104 90.939 -0.566415 24.5912 -0.194626 -2.97772 -0.220892 4.26303 -1148.95 11.0632 -370.298 3.65779 16.635 4.10614 -114.932 -832.647 -17.592 -276.734 -2.94833 -19.1235 -4.64809 -91.0211 -539.123 -1283.98 -0.342033 0.141017 -1.6899 -1.63738 -0.128523 1.63521 -6.03475 -0.30547 -2.08561 -0.153433 -1.24883 6.04037 0.045139 1.87932 0.0169539 1.12415 69.6746 -3.0237 22.3572 -2.26637 12.5114 -62.6785 4.15439 -19.6004 1.41535 -11.8788 8.83995 2.51948 4.84537 1.64234 3.44557 -80.0593 -2.83986 -27.415 -1.0193 -1.55948 -0.981127 -9.66929 191.263 0.983813 61.0022 0.384136 0.42625 0.394043 18.4321 -2151.95 57.7036 -700.435 18.4494 41.5597 19.359 -222.285 -1801.55 59.7931 -579.283 25.9116 11.8003 23.3322 -176.704 -944.687 -2167.51 -0.327438 0.149233 -1.65499 -1.58094 -0.144127 1.59663 -5.82225 -0.296779 -2.0126 -0.148841 -1.20493 6.12714 0.0440368 1.9122 0.0167629 1.14412 67.9896 -2.93841 21.8199 -2.20187 12.215 -60.7298 4.04636 -18.9854 1.38159 -11.5055 9.23017 2.45395 4.92387 1.59993 3.47829 -77.4403 -2.75917 -26.5207 -0.990358 -1.51325 -0.953206 -9.35575 191.291 0.959668 61.0926 0.374497 0.420283 0.384147 18.5183 -2097.39 56.0737 -682.721 17.9281 40.373 18.8122 -216.695 -1747.57 58.2719 -561.855 25.2437 11.5777 22.7347 -171.333 -914.965 -2087.55 -0.270133 0.0894862 -1.25797 -1.1028 -0.735798 1.39601 -4.77233 -0.110847 -1.40054 -0.14622 -0.845688 3.81863 -0.0847499 1.62817 0.076817 1.16789 51.8386 -1.01278 16.9839 -1.59448 9.3281 -42.2312 0.695208 -13.423 0.118027 -7.91845 48.934 -0.803397 17.0074 -0.328072 10.9577 -63.3389 -1.08833 -19.4861 -0.318922 -1.45381 -0.285763 -5.41051 120.765 -1.75266 47.7396 -0.605405 1.65477 -0.586286 21.0797 -1600.79 17.4809 -528.238 5.63464 29.0353 6.06273 -172.742 -1214 -0.0560501 -394.515 -0.621195 -8.07408 1.27735 -122.815 -747.55 -1791.94 -0.259976 0.0933397 -1.22935 -1.06646 -0.725429 1.36085 -4.61645 -0.107657 -1.35378 -0.141991 -0.817402 3.84558 -0.0823252 1.62744 0.0748348 1.16224 50.5307 -0.98392 16.5563 -1.54941 9.09589 -40.9505 0.679629 -13.0135 0.117597 -7.67596 47.9103 -0.778924 16.6475 -0.317376 10.7211 -61.3747 -1.05712 -18.8759 -0.309717 -1.41196 -0.277458 -5.23677 120.202 -1.70249 47.3472 -0.588114 1.61198 -0.569516 20.8075 -1559.08 16.9802 -514.488 5.4732 28.2125 5.88929 -168.254 -1178.24 0.0159898 -382.866 -0.577997 -7.79601 1.26743 -119.164 -724.987 -1731.89 0.00319751 0.00892746 -0.0127452 -0.0323987 0.183241 -0.0781893 0.0587766 0.0673542 0.0292641 0.101895 0.0351509 0.386266 -0.00164649 0.136423 0.151476 0.106825 0.536135 -0.88246 0.13926 -0.952811 -0.0262953 -1.23229 1.70564 -0.414488 1.70164 -0.208868 -12.1145 0.132207 -3.6766 0.131421 -2.13107 0.790244 0.597821 0.349804 0.196674 0.904363 0.218668 0.172172 12.2704 -0.0320784 4.25468 0.0156436 3.17958 0.0384601 1.54071 -16.6683 18.124 -4.75189 5.76014 19.5673 5.76064 -1.0347 -35.3433 32.3141 -11.9218 11.3928 32.3257 12.219 -4.11217 9.38676 57.0564 0.00358677 0.00981118 -0.0135026 -0.0304668 0.176378 -0.0753976 0.06138 0.06551 0.0298756 0.0991043 0.0350458 0.399273 -0.00158707 0.140568 0.147306 0.108635 0.544135 -0.857874 0.143051 -0.926258 -0.0208943 -1.17832 1.65906 -0.396279 1.65502 -0.198946 -11.7197 0.128942 -3.55492 0.128068 -2.06009 0.805827 0.581452 0.352709 0.191293 0.879597 0.212681 0.17167 12.4274 -0.0309003 4.30292 0.0153037 3.09205 0.0374898 1.55371 -16.6768 17.6191 -4.77765 5.59964 19.022 5.6001 -1.05893 -33.984 31.4316 -11.4626 11.0819 31.44 11.8851 -3.95374 9.4586 57.3351 0.0243315 0.0407308 0.0492048 -0.451918 0.0604454 0.409199 0.441198 0.0285837 0.165811 0.0696179 0.0915341 1.76496 -0.215607 0.635657 -0.190115 0.364818 -1.96968 -0.346177 -0.671744 -1.13741 -0.25771 -17.281 -1.72867 -6.03125 -0.877382 -3.87469 -3.86237 5.7454 -1.5984 3.44115 -1.00569 5.90599 0.263244 2.14014 0.0989112 0.631577 0.102859 0.833411 56.0942 -4.50807 19.7077 -1.46919 -3.96395 -1.52058 7.25912 60.2287 7.24765 20.4154 2.45488 23.5452 2.66398 7.02406 -496.526 -38.6127 -171.68 -14.1874 -21.0456 -13.7494 -61.3485 70.0023 336.753 0.0259433 0.0450128 0.0425304 -0.434452 0.0502179 0.40086 0.449219 0.0278945 0.168021 0.0678423 0.0931537 1.82948 -0.209569 0.655955 -0.184725 0.377525 -1.80582 -0.335901 -0.616556 -1.10513 -0.228219 -16.7074 -1.67765 -5.83202 -0.850655 -3.74757 -3.47195 5.58816 -1.45919 3.34721 -0.920639 5.92165 0.25686 2.14111 0.0964889 0.615436 0.100343 0.830736 56.9174 -4.38182 19.9564 -1.42805 -3.85155 -1.47801 7.32436 56.3113 7.03276 19.0971 2.38229 22.8772 2.58548 6.57652 -480.954 -37.483 -166.307 -13.7722 -20.4162 -13.3468 -59.4362 69.6507 336.318 -0.00722651 -0.0122904 -0.0157919 0.132116 0.00837943 -0.12565 -0.131023 -0.0671572 -0.0365507 -0.0539082 -0.0170161 -0.532224 0.0730898 -0.10458 0.0881878 -0.048658 0.633556 0.676064 0.129587 0.813521 0.00333247 5.05186 0.920238 2.03019 0.0214664 1.33776 -0.597844 4.66299 -0.724081 2.92619 -0.470983 -1.75385 -0.597716 -0.52316 -0.230846 -0.481861 -0.21164 -0.134377 -16.9116 1.52864 -4.11597 0.455223 1.84214 0.412027 -0.332425 -19.3876 -13.9522 -4.79201 -4.52261 -16.7857 -4.90415 -0.472652 145.151 19.2423 55.3076 9.60407 1.64629 8.16914 23.6396 -20.7876 -100.634 -0.00770214 -0.0135495 -0.0137841 0.126994 0.0106762 -0.123056 -0.133378 -0.0653274 -0.0375495 -0.0524602 -0.0177732 -0.551009 0.0710458 -0.11289 0.0857085 -0.0540547 0.583692 0.657135 0.115183 0.790759 -0.0033684 4.88389 0.893821 1.96444 0.0201546 1.29485 -0.665086 4.53327 -0.732094 2.84474 -0.474849 -1.75827 -0.581429 -0.52648 -0.224546 -0.468914 -0.205876 -0.136689 -17.1459 1.48589 -4.23686 0.442482 1.79035 0.400481 -0.40195 -18.1856 -13.5615 -4.43671 -4.39599 -16.3161 -4.76692 -0.384761 140.593 18.6916 53.5932 9.3315 1.58694 7.93645 22.9218 -20.6811 -100.475 0.114092 0.131103 0.703937 -0.718733 -0.348097 -0.134971 2.03491 -0.00793972 0.734971 -0.0360195 0.500767 5.57566 0.107257 2.16632 0.0653771 1.51067 -28.8947 -0.294378 -9.28206 -0.42251 -5.01364 -27.4935 1.27543 -8.57077 1.09985 -5.37159 23.2697 5.01618 8.98683 2.48692 6.02002 27.0932 -0.0243727 9.55778 -0.0210229 -0.250544 -0.0158766 3.51281 176.138 2.28269 65.2178 0.773903 1.43532 0.829686 26.1832 891.115 7.92348 290.248 2.62529 10.7912 2.10048 92.0035 -790.053 15.7491 -253.522 4.73463 14.3649 6.21891 -76.9372 320.271 1337.51 0.114101 0.134972 0.677075 -0.691965 -0.350313 -0.127081 2.00661 -0.00757773 0.724045 -0.0348102 0.492657 5.57845 0.104378 2.15887 0.0637387 1.50045 -27.9429 -0.285271 -8.97425 -0.409736 -4.84378 -26.6005 1.24446 -8.28875 1.07275 -5.19537 23.0181 4.87988 8.86954 2.41995 5.93258 26.5913 -0.0224395 9.37657 -0.0200007 -0.241731 -0.0149758 3.44381 174.554 2.22139 64.5129 0.753087 1.39917 0.807336 25.8272 863.315 7.6844 281.165 2.54621 10.4702 2.03577 89.1045 -765.649 15.3964 -245.644 4.63428 14.0315 6.07683 -74.5109 313.601 1312.79 -0.13237 -0.147328 -0.878948 0.727491 1.14316 -0.0776066 -2.35736 0.0583752 -0.814754 0.130037 -0.549882 -6.24864 -0.121315 -2.30907 0.145838 -1.48724 36.1045 0.505602 11.8485 0.462886 6.75206 27.8354 -1.22503 8.53751 -0.794265 5.74141 -75.9456 -6.12306 -25.7968 -2.61903 -15.6775 -31.3707 0.463805 -10.7422 0.137243 1.07239 0.180837 -3.7557 -197.221 -2.58143 -70.5422 -0.773891 2.98419 -0.788584 -26.824 -1113.73 -12.7373 -367.913 -3.4522 -12.1471 -3.4405 -120.352 799.942 -14.6724 254.015 -3.22406 -8.42076 -4.79156 75.3218 -370.743 -1531.39 -0.131587 -0.150072 -0.847904 0.701099 1.12229 -0.0792342 -2.3176 0.0566291 -0.800768 0.126243 -0.539892 -6.2186 -0.118039 -2.29293 0.141642 -1.47482 34.9667 0.490731 11.4742 0.44909 6.53685 26.9447 -1.19506 8.26044 -0.775325 5.55742 -74.1996 -5.95586 -25.2021 -2.54822 -15.3154 -30.7279 0.449814 -10.5207 0.133042 1.04099 0.175409 -3.67742 -194.757 -2.51168 -69.5905 -0.753019 2.89825 -0.767315 -26.417 -1080.05 -12.3667 -356.773 -3.35079 -11.7906 -3.33927 -116.7 775.491 -14.3419 246.201 -3.16277 -8.24619 -4.68628 72.9668 -362.477 -1500.19 -0.11165 -0.128368 -0.686223 0.710675 0.276719 0.163776 -1.99153 0.0900768 -0.607861 0.0329197 -0.27667 -5.46029 -0.130016 -1.57451 0.0781426 -0.719144 28.1664 0.91929 8.98339 0.964208 4.71753 27.1852 -4.88407 9.82909 -2.15206 6.23188 -18.5372 -4.95474 -6.16686 -2.88755 -3.42019 -26.5165 0.752714 -8.36742 0.251353 0.224547 0.27711 -2.43226 -172.503 -2.75901 -52.4066 -0.914037 1.57425 -0.897074 -14.0282 -868.641 -20.736 -281.596 -6.69301 -21.8854 -6.61228 -88.4672 781.19 -85.0344 276.646 -28.0493 -34.6141 -28.5089 102.933 -313.458 -1309.35 -0.111697 -0.132245 -0.65992 0.684193 0.280804 0.155126 -1.96418 0.0874411 -0.60037 0.0317982 -0.274714 -5.46483 -0.126505 -1.58297 0.0758074 -0.730562 27.2361 0.892883 8.68431 0.93644 4.55616 26.3019 -4.75311 9.51263 -2.09578 6.03208 -18.4132 -4.82012 -6.12647 -2.80946 -3.40403 -26.0283 0.730619 -8.21842 0.243955 0.21647 0.268978 -2.39293 -170.99 -2.6845 -52.0465 -0.889334 1.52707 -0.872851 -14.0055 -841.492 -20.1422 -272.762 -6.50133 -21.2574 -6.42267 -85.6693 757.054 -82.7619 268.136 -27.3029 -33.7193 -27.7492 99.7898 -306.956 -1285.3 -0.0691861 -0.0452784 -0.598066 -0.504436 0.584463 0.669707 -1.21702 -0.425213 -0.363582 -0.0344739 -0.210185 -1.85144 0.00791659 -0.646992 0.303681 -0.384785 24.6593 -3.00217 8.32521 -0.747038 5.37083 -19.3039 9.3099 -6.54162 3.19789 -3.50807 -38.6192 13.4747 -12.9436 8.11931 -7.64048 -16.1292 -3.79258 -5.01831 -1.23432 -0.345646 -1.26069 -1.43141 -57.7212 0.154912 -19.8833 -0.0304168 6.34454 -0.0762925 -7.0537 -761.632 60.1802 -256.391 19.0914 13.5754 19.9621 -87.0226 -554.789 172.383 -188.073 61.4072 56.5908 56.9092 -65.361 -190.225 -676.216 -0.0654143 -0.0396326 -0.585813 -0.486447 0.561331 0.653589 -1.16689 -0.413353 -0.34799 -0.0333952 -0.200991 -1.7081 0.00775096 -0.598303 0.295371 -0.355609 24.065 -2.91846 8.12432 -0.72572 5.24022 -18.6922 9.05459 -6.3343 3.11129 -3.39484 -37.3195 13.103 -12.508 7.89554 -7.38242 -15.5369 -3.6868 -4.83042 -1.19987 -0.334975 -1.22551 -1.3752 -54.193 0.151745 -18.6877 -0.0292118 6.17093 -0.0738105 -6.64216 -742.362 58.5018 -249.901 18.5589 13.1865 19.4054 -84.8177 -537.946 167.657 -182.363 59.7244 55.0612 55.3507 -63.3778 -183.668 -650.268 0.00191509 0.00163617 0.0141538 -0.0260374 0.00886519 -0.00623939 0.0341015 -0.0350807 -0.00544522 -0.118451 0.00448527 0.069617 0.25714 0.0112276 -0.191475 0.0178193 -0.581531 0.118395 -0.231261 0.400589 -0.109736 -0.997559 3.27887 -0.0822917 1.27753 0.00720395 -0.584981 -2.62539 0.195666 -1.61163 0.289408 0.453791 -0.309889 0.00279788 -0.117283 -1.0478 -0.135461 -0.0898384 2.19957 5.39019 0.482803 1.7474 -4.01259 1.75941 -0.0310197 17.9402 -2.39877 6.75813 -0.912141 -8.20118 -0.736101 2.80816 -28.6807 62.5489 -4.81917 23.772 24.2496 22.1227 1.37687 5.36287 20.5221 0.00190289 0.00168753 0.0136669 -0.0252277 0.00846679 -0.00601306 0.0335187 -0.0341072 -0.00517283 -0.115167 0.00443529 0.0697153 0.250019 0.011594 -0.18617 0.0177334 -0.563471 0.115128 -0.224202 0.389507 -0.106297 -0.968233 3.18811 -0.0794372 1.24219 0.00735811 -0.563713 -2.55264 0.191943 -1.56697 0.282415 0.444426 -0.30129 0.00379693 -0.114029 -1.01875 -0.131703 -0.0869854 2.18113 5.24091 0.483629 1.699 -3.90141 1.71068 -0.0254016 17.4031 -2.33259 6.55749 -0.886959 -7.97431 -0.715797 2.72586 -27.8538 60.8175 -4.67466 23.114 23.5787 21.5104 1.34254 5.24269 20.1126 0.021349 0.0182674 0.160033 -0.294078 0.0965886 -0.0650053 0.3804 0.0908397 0.101126 0.0181343 0.0269662 0.778594 -0.075395 0.124913 -0.295655 0.054889 -6.57404 -0.120111 -2.12389 -0.239905 -1.20449 -11.2659 -1.08711 -3.93859 -0.759297 -2.10386 -6.36949 -2.20563 -2.35945 -1.23732 -1.43971 5.06308 0.813011 1.46498 0.322153 0.173368 0.287403 0.338933 24.6138 -1.57548 5.39054 -0.479919 -6.18797 -0.483085 -0.116687 202.796 2.89647 66.3022 1.12208 5.41422 0.963695 21.2077 -323.895 -24.415 -112.117 -11.9347 -17.3165 -10.1139 -40.5245 59.8413 229.187 0.0212671 0.0189669 0.154416 -0.28483 0.0920074 -0.0625375 0.374374 0.0883465 0.0998407 0.0176661 0.0271452 0.782298 -0.073292 0.129899 -0.287439 0.0584518 -6.36759 -0.116631 -2.05692 -0.233088 -1.16615 -10.9327 -1.0563 -3.82233 -0.737726 -2.04117 -6.12991 -2.14412 -2.27294 -1.20274 -1.38709 4.96279 0.790695 1.43783 0.3133 0.168867 0.279517 0.334093 24.4617 -1.53153 5.41826 -0.466527 -6.01599 -0.469603 -0.0541164 196.678 2.81309 64.2981 1.08998 5.26071 0.935953 20.564 -314.518 -23.7254 -108.874 -11.5992 -16.8265 -9.82888 -39.3546 58.5375 224.82 -0.300344 0.264943 -0.958459 -1.24897 -1.29604 1.10051 -5.30622 0.144039 -1.96448 -0.0365237 -1.29405 11.1804 -0.0452589 3.55548 0.349653 2.0724 39.518 0.83679 12.4236 -0.639053 6.77631 -47.8308 -4.87611 -15.2214 -3.63305 -9.63224 86.0807 -4.08966 29.5549 -2.36921 18.1733 -70.4256 1.15688 -25.2728 0.519432 -0.500186 0.404264 -9.60692 352.293 -0.879907 113.948 -0.297208 7.45819 -0.280125 35.6224 -1220.55 -19.7827 -391.987 -5.49848 10.2703 -6.16699 -120.677 -1374.99 -108.649 -447.189 -32.6778 -81.3639 -32.5405 -139.177 -831.194 -1448.67 -0.289091 0.26455 -0.938731 -1.20803 -1.27112 1.07387 -5.13326 0.140181 -1.90133 -0.0353161 -1.25288 11.0163 -0.0439205 3.50566 0.340128 2.04429 38.5637 0.814496 12.1264 -0.62036 6.61732 -46.3842 -4.73702 -14.7585 -3.52931 -9.34004 84.0603 -3.97395 28.8582 -2.30182 17.7434 -68.2448 1.126 -24.4955 0.505453 -0.484596 0.393493 -9.31463 345.587 -0.853757 111.812 -0.288403 7.25496 -0.271783 34.9776 -1189.63 -19.2529 -382.096 -5.35208 9.9654 -6.00222 -117.659 -1334.57 -105.563 -434.011 -31.7442 -79.0506 -31.6113 -135.049 -806.134 -1397.13 0.309537 -0.272797 0.988884 1.29159 1.29116 -1.11102 5.46839 -0.0198266 1.90137 0.220734 1.22935 -11.5134 0.24454 -3.8642 0.0682359 -2.38203 -40.7737 -0.235414 -13.6248 1.13016 -7.38018 49.4618 5.44213 15.6492 4.20911 9.76727 -85.7664 4.33693 -29.5419 2.5499 -18.3335 72.5768 -0.0532943 24.9543 -0.162555 2.13686 -0.0550973 8.84315 -362.8 5.05487 -121.598 1.59577 1.29707 1.69975 -41.0123 1259.35 7.48895 421.043 1.48826 -20.2849 2.24002 141.308 1421.86 120.018 460.684 35.3135 92.8075 35.3684 142.397 856.578 1493.52 0.297883 -0.272533 0.968654 1.24914 1.26692 -1.08429 5.28965 -0.0194156 1.83953 0.214415 1.1897 -11.3473 0.237678 -3.80826 0.0661784 -2.3468 -39.7917 -0.22982 -13.2968 1.09782 -7.2059 47.9639 5.28716 15.1723 4.08925 9.47006 -83.7729 4.21425 -28.8516 2.47742 -17.9028 70.325 -0.0530414 24.1819 -0.15848 2.07585 -0.0540195 8.57071 -355.955 4.913 -119.301 1.55097 1.25763 1.65206 -40.2353 1227.5 7.3006 410.396 1.45322 -19.7016 2.18433 137.735 1380.03 116.613 447.092 34.3055 90.1742 34.3594 138.166 830.713 1440.17 0.449312 -0.428852 1.52721 2.13542 0.818109 -1.32025 7.92945 0.161679 2.6043 0.237732 1.67489 -18.1366 0.0250678 -6.5636 0.0546222 -4.12642 -63.0075 1.69469 -20.2307 2.12032 -10.8428 81.751 5.70373 25.2644 5.10823 15.6535 -54.6178 5.65395 -20.2228 2.84471 -13.4889 105.203 1.60888 34.8197 0.393797 2.36908 0.504038 11.3476 -571.889 0.413685 -201.665 0.19889 0.934677 0.170863 -74.7461 1946.45 -30.7847 633.816 -11.0662 -39.0373 -10.4666 201.047 2349.82 135.26 749.823 35.3648 117.944 37.7018 223.971 1241.43 2049 0.430557 -0.431911 1.49957 2.06261 0.819064 -1.29194 7.65394 0.156918 2.51338 0.230726 1.61702 -17.9473 0.024191 -6.48645 0.052766 -4.07511 -61.5641 1.64585 -19.7714 2.05946 -10.6042 79.2247 5.53707 24.4758 4.96005 15.1653 -53.8876 5.49211 -19.9248 2.76212 -13.2732 101.795 1.56181 33.689 0.382014 2.29973 0.489159 10.9769 -562.612 0.398403 -198.272 0.192148 0.901594 0.164876 -73.411 1898.75 -29.893 618.339 -10.7471 -37.9121 -10.1637 196.177 2279.71 131.347 727.351 34.324 114.548 36.5975 217.18 1202.67 1967.69 0.708035 -1.74367 -0.78924 3.7375 7.24155 -0.3847 12.5059 1.0162 4.64946 1.04524 3.2863 -73.287 0.86442 -23.8399 0.0705095 -14.0577 32.2983 3.0248 10.9011 2.35804 5.75217 143.157 4.21196 49.8256 7.43713 32.818 -480.419 -4.32485 -159.113 -3.44458 -96.2539 165.969 9.27856 59.7322 3.13642 9.67262 3.42877 22.8194 -2306.19 17.6698 -757.089 5.6523 0.633591 5.7382 -244.587 -995.069 -64.3242 -334.915 -22.9896 -50.8608 -22.1219 -113.252 4115.54 126.138 1420.34 44.4737 177.639 48.351 503.609 1958.76 -267.801 0.680832 -1.71334 -0.749736 3.61754 7.06939 -0.383992 12.0923 0.987713 4.49809 1.01578 3.18148 -71.6338 0.840258 -23.3055 0.0681435 -13.7441 31.0406 2.93874 10.4776 2.29016 5.5186 138.876 4.08487 48.3387 7.22308 31.8433 -468.054 -4.21137 -155.022 -3.35374 -93.7779 160.776 9.01855 57.8777 3.04849 9.40022 3.3327 22.1196 -2250.21 17.1758 -738.758 5.49426 0.607386 5.57776 -238.697 -960.037 -62.4956 -323.138 -22.3376 -49.3993 -21.4935 -109.275 3995.51 122.445 1378.95 43.1681 172.564 46.9395 488.952 1899.23 -289.923 -0.356137 1.50313 2.20636 -2.34433 -6.45109 -0.713642 -6.29248 -0.572916 -2.44213 -0.858444 -1.82588 63.0968 -0.203038 20.6021 0.0943089 12.0374 -90.7248 2.53925 -30.3828 1.26392 -17.6858 -89.8241 -1.95656 -33.4765 -1.702 -23.2011 427.764 -5.16728 136.219 -5.4559 79.98 -83.5179 -5.21419 -30.9675 -1.95145 -7.81158 -2.07026 -12.4469 1984.69 -3.86986 653.153 -1.05736 2.70275 -1.05624 212.25 2799.6 -46.3851 937.37 -13.2808 -19.4144 -14.2841 315.253 -2582.59 -65.9979 -933.729 -20.9822 -54.6305 -26.3288 -364.004 -985.731 2190.14 -0.342917 1.46944 2.13745 -2.27213 -6.28497 -0.68948 -6.08847 -0.556897 -2.36451 -0.834443 -1.76921 61.5156 -0.197317 20.0871 0.0918793 11.7375 -88.0515 2.46993 -29.4876 1.23004 -17.1632 -87.1969 -1.89775 -32.502 -1.6513 -22.5294 416.332 -5.02137 132.585 -5.30276 77.8487 -80.9415 -5.06844 -30.0213 -1.89693 -7.59323 -2.01243 -12.0722 1933.2 -3.76064 636.228 -1.02742 2.63172 -1.02632 206.762 2718.76 -45.1212 910.302 -12.9197 -18.9001 -13.8954 306.15 -2508.39 -64.0815 -906.96 -20.3685 -53.0491 -25.5676 -353.609 -956.098 2142.53 0.530267 -1.34281 -0.801111 2.37976 1.68009 0.984848 9.37369 1.29186 3.33598 1.01539 2.37026 -56.3917 0.665633 -17.5426 0.211473 -10.3318 32.8745 1.14289 10.6922 -0.0866261 5.27097 91.1697 -4.81381 33.7324 -0.601965 20.8356 -111.6 1.11175 -29.072 2.10766 -16.2536 124.434 11.6498 43.4639 4.52578 9.30423 4.3547 15.8294 -1774.04 13.6069 -565.592 4.1731 3.78342 4.18471 -171.244 -1013.76 -25.6408 -332.903 -9.89928 -0.602153 -10.8306 -107.203 2621.16 -63.386 942.968 -4.88083 10.7836 -5.00749 365.347 1468.77 -311.862 0.511599 -1.31504 -0.769673 2.30523 1.64845 0.952356 9.07882 1.2559 3.23174 0.987002 2.29738 -55.0273 0.647082 -17.1227 0.205399 -10.0853 31.7736 1.11004 10.3324 -0.0855726 5.08606 88.4793 -4.68594 32.742 -0.589516 20.224 -109.002 1.07766 -28.432 2.04688 -15.903 120.675 11.3255 42.1551 4.39987 9.04417 4.23351 15.3555 -1729.04 13.2276 -551.309 4.05674 3.67409 4.06801 -166.965 -981.76 -24.906 -322.372 -9.6171 -0.557781 -10.5224 -103.793 2545.4 -61.7353 915.775 -4.78431 10.4039 -4.90668 354.857 1425.32 -318.709 0.172861 0.141327 1.24003 -0.249912 -1.52 -0.320405 3.06483 -0.229451 1.096 -0.174325 0.644598 5.94289 -0.0621954 2.23191 -0.315411 1.37248 -51.0176 -2.14044 -16.4544 -1.12214 -9.45158 -9.56765 -1.21784 -3.15428 -0.893881 -2.32011 100.786 -3.95349 34.652 -2.31307 21.7171 40.7255 -1.96312 14.2712 -0.67159 -1.44129 -0.681909 5.24719 187.041 -1.26723 67.6642 -0.457168 -6.54264 -0.473565 26.1624 1574.6 47.3482 514.23 15.6533 26.8023 15.4171 164.131 -275.011 -26.3811 -91.5417 -6.54543 -19.4794 -8.24644 -30.0615 480.945 1813.98 0.168804 0.13914 1.20399 -0.241409 -1.48063 -0.310574 2.98641 -0.223063 1.06782 -0.169448 0.628071 5.81452 -0.0604516 2.1822 -0.306635 1.34175 -49.5696 -2.08093 -15.987 -1.09082 -9.18266 -9.27234 -1.18311 -3.05663 -0.868347 -2.24952 98.0846 -3.84338 33.7225 -2.24856 21.1339 39.6547 -1.90846 13.8952 -0.652887 -1.40093 -0.662916 5.10837 182.62 -1.23169 66.0438 -0.444363 -6.36059 -0.460303 25.5228 1530.27 46.0322 499.747 15.2182 26.0549 14.9886 159.504 -266.812 -25.6312 -88.8091 -6.35704 -18.925 -8.01108 -29.1608 468.131 1766.58 0.0980285 0.089238 0.612905 -0.350319 0.306458 -0.581956 1.74376 -0.159356 0.640054 -0.0856858 0.37795 3.78336 0.140589 1.18981 0.139085 0.820501 -25.1841 -1.60992 -8.13836 -0.754392 -4.58981 -13.3977 3.08814 -5.5476 1.77306 -3.38371 -20.2048 1.0322 -5.60904 0.618103 -2.87384 23.1963 -1.37191 8.27409 -0.431788 -0.70031 -0.474655 3.13922 119.396 2.97018 38.3407 0.882625 2.95924 0.927151 11.8467 776.947 34.7571 254.058 11.3459 17.3534 11.4913 81.354 -384.967 54.9674 -149.819 16.5632 30.7195 17.7467 -64.9743 274.085 1066.12 0.0970002 0.090759 0.592009 -0.336964 0.291658 -0.563627 1.7104 -0.154866 0.627346 -0.0831999 0.370548 3.76226 0.136744 1.18482 0.135324 0.81461 -24.4059 -1.56482 -7.88595 -0.732926 -4.44619 -12.9566 3.00492 -5.37019 1.72574 -3.27538 -19.436 1.00502 -5.38362 0.601998 -2.75203 22.6861 -1.33324 8.08937 -0.419595 -0.679915 -0.461262 3.06733 117.843 2.88894 37.8651 0.858508 2.8792 0.901806 11.7151 753.768 33.784 246.466 11.0283 16.861 11.1696 78.914 -372.962 53.4894 -145.214 16.1208 29.9029 17.2712 -63.0174 267.665 1043.15 0.146759 0.13615 0.925549 -0.424534 -0.437904 -0.343651 2.60968 -0.151618 0.743755 0.012429 0.414934 5.76594 -0.0739162 1.63528 0.227428 0.920913 -38.0361 -1.94335 -12.3212 -1.00486 -7.02456 -16.2302 -0.79563 -4.75657 -0.518531 -2.96856 29.1685 4.14581 10.6418 2.69538 6.72805 34.7112 -1.28392 10.4852 -0.414035 0.197558 -0.449387 2.78343 181.897 -1.51374 54.679 -0.514796 4.83391 -0.529729 14.1112 1173.5 42.4497 384.338 13.782 23.4414 13.7702 123.598 -466.298 -20.3899 -143.821 -6.21055 -13.9077 -6.88822 -40.4833 410.12 1603.28 0.145016 0.137875 0.894518 -0.407749 -0.434463 -0.331091 2.55796 -0.147315 0.730065 0.0122398 0.407662 5.72143 -0.0718017 1.62849 0.221255 0.918577 -36.8715 -1.88883 -11.9428 -0.97624 -6.80729 -15.6843 -0.770402 -4.59213 -0.501704 -2.86624 28.6485 4.03291 10.4434 2.62212 6.5998 33.9319 -1.24744 10.256 -0.402245 0.193459 -0.436602 2.72706 179.273 -1.4704 53.9715 -0.500083 4.70267 -0.514595 13.9908 1138.71 41.2595 372.928 13.3956 22.776 13.3841 119.917 -451.535 -19.764 -139.21 -6.01598 -13.4752 -6.67534 -39.1456 400.373 1567.91 -0.00955153 -0.0158656 -0.019366 0.178952 -0.0295315 -0.161831 -0.173183 -0.0849144 -0.0611086 -0.0865745 -0.0366003 -0.687595 0.00459028 -0.222704 -0.116273 -0.136391 0.775353 0.829024 0.275026 0.907541 0.154764 6.84321 1.37776 2.27106 0.413221 1.41559 1.901 -8.94723 0.448219 -3.13821 0.216934 -2.31822 -0.755933 -0.80483 -0.248177 -0.772578 -0.26286 -0.286963 -21.8542 0.0918771 -7.15544 -0.000987369 -2.4453 -0.0280979 -2.3027 -23.71 -17.1087 -8.25493 -5.47075 -18.7305 -5.53722 -2.98179 196.625 28.5814 65.7364 10.9687 9.59525 9.3837 22.024 -27.4769 -131.772 -0.0101814 -0.0175431 -0.0167513 0.172059 -0.0253667 -0.158521 -0.176306 -0.0826026 -0.0620778 -0.0842363 -0.0372123 -0.712923 0.00443728 -0.231367 -0.113101 -0.14154 0.711109 0.805793 0.253094 0.882102 0.141731 6.61654 1.33837 2.19556 0.400827 1.36864 1.73743 -8.70015 0.398656 -3.05182 0.188544 -2.32414 -0.73535 -0.80611 -0.241427 -0.751708 -0.255709 -0.287 -22.179 0.0887903 -7.26812 -0.00113478 -2.37859 -0.0274975 -2.34312 -22.1732 -16.6293 -7.73172 -5.31742 -18.2054 -5.38201 -2.80021 190.467 27.7662 63.6742 10.6562 9.31129 9.11528 21.3306 -27.337 -131.601 0.00489484 0.00815294 0.0100086 -0.0914818 0.0126857 0.0833335 0.0887564 0.0278533 0.0333564 0.0593696 0.0181171 0.353341 -0.220197 0.0969656 0.0726069 0.0530861 -0.400772 -0.362124 -0.12975 -0.47677 -0.048095 -3.49825 -1.77003 -1.29264 -1.12875 -0.792087 -0.811858 6.15318 0.0333262 3.52599 0.128637 1.18811 0.248691 0.430534 0.0945835 0.528781 0.102575 0.16425 11.2304 -4.6132 3.3107 -1.49606 1.52606 -1.50875 0.819685 12.2561 7.4771 4.01177 2.57024 9.83945 2.29904 1.30138 -100.514 -35.0436 -36.1289 -13.621 -22.4963 -12.3036 -13.7679 14.0824 67.6099 0.00521894 0.00901514 0.00866315 -0.0879527 0.0106142 0.0816276 0.0903687 0.0271024 0.0338005 0.0577559 0.0184509 0.36636 -0.214085 0.101903 0.0706209 0.0562034 -0.36769 -0.351955 -0.118799 -0.46341 -0.0422677 -3.38227 -1.72037 -1.25036 -1.09699 -0.766168 -0.732369 5.98313 0.0514958 3.42861 0.136577 1.19125 0.241985 0.430724 0.0920276 0.514406 0.0998004 0.163805 11.3974 -4.48515 3.37878 -1.45453 1.48432 -1.46687 0.850536 11.4643 7.26716 3.74926 2.49813 9.56373 2.23441 1.21446 -97.3642 -34.0609 -35.0041 -13.2393 -21.8638 -11.9584 -13.3437 14.0116 67.5257 -0.0045146 -0.0127587 0.0210168 0.0143534 -0.140052 0.05627 -0.082888 0.0501221 -0.0207938 0.0310153 -0.00309185 -0.55127 -0.0611605 -0.173597 -0.12796 -0.0813614 -0.8808 -0.764786 -0.306588 -0.724373 -0.247353 0.536658 0.965586 0.20679 1.32081 0.170802 9.24106 -0.000972931 3.21228 0.0252443 1.94911 -1.114 0.441933 -0.311842 0.17155 0.27179 0.158602 -0.0630902 -17.5043 -1.28542 -5.62728 -0.392251 -2.68862 -0.37049 -1.73132 27.3508 15.796 9.39669 5.07832 14.9716 5.32267 3.31582 15.3022 18.6789 5.66536 8.78215 25.4519 7.98117 2.26475 -13.2299 -80.9337 -0.00504209 -0.0139498 0.021951 0.0125431 -0.133731 0.0538565 -0.0863707 0.0487046 -0.0221598 0.0301127 -0.00419235 -0.568374 -0.0594854 -0.17961 -0.124451 -0.0856202 -0.887607 -0.7438 -0.308539 -0.70453 -0.246883 0.494707 0.937944 0.191873 1.28354 0.160421 8.90418 -0.00148777 3.09621 0.0241526 1.8788 -1.13431 0.429433 -0.320402 0.166708 0.263877 0.154115 -0.0671687 -17.698 -1.25021 -5.69823 -0.381514 -2.6149 -0.360359 -1.75939 27.2353 15.3625 9.35133 4.93898 14.5614 5.17659 3.2962 14.359 18.1444 5.33227 8.53256 24.7336 7.7539 2.14121 -13.3166 -81.2308 -0.0797852 -0.101492 -0.44906 0.733005 -0.260954 0.237881 -1.42718 0.0815292 -0.519399 0.0518018 -0.319247 -4.33366 -0.13713 -1.48494 -0.153516 -1.05863 18.4056 0.442915 6.60046 0.223445 3.89272 28.0414 -4.0488 10.0021 -2.66899 6.21319 17.0975 1.17912 6.10777 0.920682 3.71127 -19.0201 0.689671 -6.74426 0.270589 0.410603 0.219436 -2.51962 -137.081 -2.90125 -46.5826 -0.974375 -3.26846 -0.977411 -16.1397 -567.348 -10.3011 -198.946 -3.53303 -5.93168 -3.53977 -72.9583 805.815 -68.7484 282.748 -24.337 -44.3153 -23.0869 104.684 -224.945 -973.058 -0.0807165 -0.106116 -0.429322 0.705902 -0.241972 0.227176 -1.41547 0.0791302 -0.514361 0.0501573 -0.316114 -4.36947 -0.133422 -1.4959 -0.149435 -1.06066 17.7456 0.429703 6.36737 0.216194 3.75418 27.1343 -3.94098 9.68084 -2.5984 6.0139 16.2344 1.14385 5.80813 0.893291 3.52987 -18.7396 0.669322 -6.64024 0.262658 0.397372 0.212901 -2.47788 -136.551 -2.82279 -46.3842 -0.948001 -3.18151 -0.950963 -16.0586 -548.543 -9.99632 -192.401 -3.42887 -5.74553 -3.43525 -70.5899 780.996 -66.927 274.068 -23.6935 -43.1517 -22.4773 101.492 -220.896 -958.328 -0.121445 -0.149025 -0.786333 0.899701 1.33491 -0.373291 -2.1665 0.0367145 -0.698537 0.0149603 -0.374382 -6.33452 -0.239291 -2.17415 -0.133758 -1.28524 32.2786 0.436132 11.4147 0.28697 6.86336 34.4265 -0.345709 10.8809 0.027588 6.64685 -88.6904 4.2679 -29.2286 2.39308 -17.4322 -28.8472 0.276208 -9.43297 0.153341 0.0596147 0.111047 -3.05386 -200.076 -5.05486 -68.0668 -1.60589 -2.87742 -1.68992 -23.5748 -995.49 -11.0591 -345.762 -3.13653 -8.24765 -3.95003 -124.818 989.379 4.27461 320.34 -3.59711 8.94891 0.904643 100.782 -341.016 -1455.43 -0.121552 -0.153111 -0.756489 0.867268 1.31092 -0.367498 -2.13722 0.035542 -0.689517 0.0143141 -0.37032 -6.33123 -0.232763 -2.17147 -0.130242 -1.28427 31.2186 0.423008 11.043 0.277848 6.63933 33.3289 -0.340903 10.5307 0.023141 6.4327 -86.6642 4.14681 -28.5632 2.32471 -17.0362 -28.3203 0.26718 -9.26316 0.148612 0.0559112 0.107466 -3.00025 -198.143 -4.91695 -67.3876 -1.56209 -2.80167 -1.6438 -23.3261 -964.502 -10.7313 -335.042 -3.04269 -7.99507 -3.83347 -120.977 959.214 4.06478 310.53 -3.5312 8.63044 0.846557 97.6668 -333.98 -1428.62 0.114143 0.145107 0.678548 -0.923086 -0.742715 0.258001 2.03948 -0.0149226 0.549842 0.0242525 0.262077 6.18328 0.18221 1.79429 0.111781 0.903035 -27.8301 -0.241484 -9.72002 -0.41753 -5.80399 -35.3124 1.5083 -11.3522 0.930919 -7.16632 49.4748 1.71373 16.7596 0.200449 9.92034 27.1702 -0.0860248 7.93063 -0.0868884 0.28347 -0.0633227 1.89547 195.457 3.85758 59.6204 1.29858 2.41518 1.28783 16.0207 858.047 6.76479 295.525 2.26665 10.6098 2.72573 105.138 -1014.75 17.7378 -332.222 9.73581 9.21388 5.77712 -106.912 321.276 1388.78 0.114967 0.150522 0.650492 -0.888889 -0.737059 0.256076 2.01829 -0.0143306 0.546474 0.023847 0.262064 6.20976 0.177279 1.81069 0.108902 0.917801 -26.8686 -0.233596 -9.38701 -0.404618 -5.60425 -34.1689 1.472 -10.9817 0.909365 -6.93332 48.5987 1.66958 16.4609 0.197294 9.74531 26.7302 -0.0820596 7.81601 -0.0839285 0.277976 -0.0609889 1.87856 194.188 3.75315 59.3544 1.26339 2.35283 1.25295 16.0413 830.359 6.55274 286.027 2.19586 10.2882 2.64201 101.785 -983.474 17.3515 -321.944 9.50487 9.03978 5.65504 -103.579 315.145 1365.82 -0.0010979 -0.00098535 -0.00814661 0.0175133 -0.00521545 0.00255389 -0.0195918 0.108435 -0.0140733 0.154132 -0.0259505 -0.0421303 -0.00352857 0.00378711 0.231264 -0.00901982 0.334492 -0.307018 0.127792 -0.580362 0.158659 0.670869 -2.45716 0.423866 -1.316 0.343553 0.343601 3.81514 0.00882065 1.56142 -0.0139292 -0.260895 0.959807 -0.153999 0.310519 1.36425 0.331879 -0.0964781 -1.33323 -0.0742227 -0.0710885 0.00317186 4.84689 0.040934 0.224008 -10.3167 6.2963 -3.77888 2.0491 11.9186 2.04125 -1.49164 19.2871 -46.8979 10.3062 -16.4859 -25.0671 -16.6034 6.10579 -3.08431 -11.9759 -0.00110023 -0.00103555 -0.00784489 0.0169573 -0.00494848 0.00244025 -0.0193391 0.10543 -0.0137809 0.14986 -0.0252912 -0.0425877 -0.00343179 0.00313929 0.224856 -0.00909675 0.323662 -0.298524 0.123729 -0.564298 0.153945 0.650928 -2.38914 0.411665 -1.27958 0.333754 0.330024 3.70944 0.00721646 1.51816 -0.0143627 -0.256236 0.93321 -0.150596 0.301914 1.32645 0.322682 -0.0940982 -1.33035 -0.0721868 -0.0804995 0.00307761 4.7126 0.0397938 0.213989 -9.99877 6.12211 -3.66343 1.99241 11.5887 1.98478 -1.4467 18.7268 -45.5998 10.0119 -16.0296 -24.3735 -16.1438 5.93362 -3.02162 -11.7716 -0.00103726 -0.000796176 -0.00906271 -0.00653414 0.0104788 0.00918267 -0.0182175 0.130024 0.00086902 -0.0788435 0.0173456 -0.0325169 -0.73864 0.127895 -0.589481 0.105629 0.373818 1.2099 0.35008 -0.648173 0.290273 -0.249837 -13.4332 0.495741 -7.77414 0.301647 -0.692347 -9.5265 0.53254 -6.14744 0.333399 -0.241309 1.15103 -0.0191849 0.420004 -0.698802 0.406866 0.0276752 -1.01334 -15.4824 2.56983 -5.03441 -12.3561 -5.11923 2.83942 -11.5473 -24.9218 -8.4942 -8.86354 13.311 -8.63937 -5.97062 -7.17821 -257.631 8.69459 -90.5406 -149.113 -86.6622 11.5763 -2.84521 -10.4863 -0.000974363 -0.000693247 -0.00889109 -0.00627918 0.0100607 0.0089731 -0.0174104 0.126424 0.000946642 -0.0766574 0.0169273 -0.029921 -0.71818 0.124919 -0.573152 0.103044 0.365098 1.1764 0.340931 -0.630209 0.282567 -0.241498 -13.0611 0.482492 -7.55877 0.293588 -0.668933 -9.26261 0.519209 -5.97715 0.325019 -0.231946 1.11916 -0.017753 0.408375 -0.679427 0.395601 0.0272138 -0.949743 -15.0535 2.51053 -4.89496 -12.0139 -4.97743 2.76476 -11.2611 -24.2318 -8.27018 -8.61811 12.9421 -8.40015 -5.80903 -6.95219 -250.494 8.46299 -88.0325 -144.982 -84.2615 11.2588 -2.74268 -10.0629 0.0331117 0.0306025 0.252446 -0.542007 0.13945 -0.0492658 0.590708 0.0758845 0.149613 0.0677626 0.0251222 1.30679 -0.0714452 0.298991 -0.125126 0.0799106 -10.3667 -0.332496 -3.43979 -0.545726 -1.90521 -20.7636 -1.05374 -6.99541 -0.991777 -3.76625 -9.18246 -1.94584 -3.38333 -1.17273 -2.17861 7.86541 0.685334 2.21026 0.254968 0.61994 0.2264 0.448623 41.3366 -1.48939 10.9284 -0.419618 -2.6074 -0.356692 1.68612 319.757 7.51184 106.405 2.38211 11.9826 2.72076 35.3835 -596.953 -26.7866 -201.583 -13.0959 -24.0994 -11.2105 -68.4888 92.9812 363.873 0.0331448 0.032004 0.243245 -0.524938 0.132032 -0.0466564 0.582761 0.0738253 0.148297 0.0659492 0.0261536 1.31773 -0.0694389 0.306467 -0.121608 0.0871805 -10.0342 -0.323001 -3.32931 -0.530289 -1.84314 -20.1491 -1.02325 -6.78827 -0.963299 -3.6537 -8.81029 -1.89115 -3.25015 -1.13968 -2.09449 7.72208 0.666729 2.17408 0.248038 0.603331 0.220267 0.444681 41.1798 -1.44756 10.956 -0.40781 -2.53409 -0.346624 1.75013 309.966 7.2979 103.145 2.31422 11.6441 2.64344 34.2983 -579.662 -26.0196 -195.743 -12.724 -23.4125 -10.891 -66.5033 91.0657 357.492 0.0917851 0.129777 0.483011 -1.01484 -0.393569 0.284534 1.64582 -0.120789 0.619452 -0.15218 0.458216 5.55364 0.154216 1.8215 0.0882327 1.20672 -19.7699 -1.07691 -6.6406 -0.658972 -3.63609 -38.8199 5.22278 -13.9941 3.98853 -9.4888 26.3673 2.88918 6.70282 1.79264 3.25607 21.9514 -1.0323 7.96474 -0.364571 -1.292 -0.340042 3.07969 175.797 3.26704 58.0307 1.08543 1.91451 1.06808 18.997 609.121 23.4339 204.357 8.42014 14.9909 8.03542 68.8203 -1115.52 87.845 -394.245 29.9968 66.9799 31.0562 -147.678 259.717 1167.47 0.0937457 0.136841 0.459169 -0.976982 -0.399518 0.282552 1.64011 -0.117242 0.615696 -0.147664 0.45371 5.62321 0.150075 1.84572 0.0860337 1.21823 -19.007 -1.04573 -6.38461 -0.639197 -3.49135 -37.5577 5.08431 -13.5431 3.88284 -9.18699 26.1954 2.81289 6.70419 1.74569 3.27856 21.6965 -1.00192 7.86281 -0.353848 -1.25355 -0.329968 3.03459 175.61 3.17928 57.9885 1.05625 1.86662 1.03939 18.9954 587.819 22.7569 197.213 8.17788 14.5444 7.80357 66.4157 -1081.04 85.5305 -382.11 29.2097 65.2163 30.2389 -143.168 255.65 1152.66 -0.0976814 -0.136396 -0.546419 1.0406 0.82689 -0.446748 -1.74997 0.151152 -0.656233 0.175991 -0.471822 -5.82948 -0.184232 -1.81616 -0.101566 -1.07802 22.3811 1.40514 7.48103 0.997615 4.06638 39.8091 -5.1624 15.008 -3.74746 10.5475 -55.082 -2.71411 -16.9838 -0.834091 -9.69859 -23.3335 1.29885 -8.44499 0.416471 1.49939 0.445397 -3.2656 -184.453 -3.89787 -58.8794 -1.20146 -2.19714 -1.22093 -17.9294 -689.738 -30.3574 -230.649 -10.0785 -22.1497 -10.4546 -77.319 1143.98 -86.373 416.906 -28.4986 -62.115 -30.0193 163.651 -276.028 -1234.73 -0.0994147 -0.143124 -0.520969 1.00217 0.820597 -0.440189 -1.7408 0.146766 -0.651267 0.17082 -0.466822 -5.88823 -0.179258 -1.83947 -0.0989947 -1.09246 21.5489 1.36489 7.20279 0.968482 3.91034 38.5222 -5.02551 14.5298 -3.64837 10.2169 -54.1068 -2.64263 -16.6978 -0.813659 -9.54104 -23.0353 1.26111 -8.32807 0.40432 1.45524 0.432414 -3.21478 -183.959 -3.7926 -58.7915 -1.16905 -2.14135 -1.18799 -17.9499 -666.266 -29.489 -222.798 -9.79047 -21.5053 -10.1559 -74.6861 1108.76 -84.0976 404.16 -27.7524 -60.4849 -29.2301 158.704 -271.465 -1217.8 0.0860642 0.122162 0.439669 -0.974479 -0.122495 0.147983 1.54395 -0.111696 0.482005 -0.0693528 0.24464 5.23132 0.132638 1.39335 0.0816571 0.614742 -17.9891 -1.11293 -5.86345 -1.005 -2.90046 -37.2748 6.05943 -13.808 3.85939 -9.03523 8.39383 2.70632 0.771351 2.30847 -0.49378 20.5958 -0.954074 6.59516 -0.314848 -0.561941 -0.328828 1.99215 165.631 2.81278 47.9165 0.926155 1.77295 0.872215 11.0429 554.182 24.0599 182.242 8.3998 21.9821 8.46304 59.0457 -1071.11 104.376 -385.661 33.2386 64.8819 35.6127 -148.033 243.695 1097.2 0.0880604 0.129146 0.417313 -0.938006 -0.135492 0.149623 1.53997 -0.108406 0.48169 -0.0671394 0.245825 5.30372 0.129091 1.42739 0.0796337 0.641427 -17.2814 -1.08079 -5.63095 -0.975679 -2.77729 -36.0606 5.89762 -13.3639 3.75714 -8.74705 8.70448 2.63499 0.931907 2.24717 -0.370499 20.3688 -0.925909 6.52792 -0.305519 -0.543786 -0.319083 1.97608 165.598 2.73753 48.1117 0.901359 1.72883 0.848927 11.2473 534.523 23.3664 175.752 8.15835 21.3428 8.21961 56.9254 -1037.96 101.6 -373.797 32.3606 63.1739 34.668 -143.525 239.987 1083.85 +12 0.318197 -0.143252 1.47313 1.44087 0.543401 -1.53732 5.45401 0.22731 1.71351 0.216895 1.039 -6.1083 0.0669048 -2.31124 -0.024214 -1.60661 -64.6323 2.63748 -21.4459 2.1782 -12.1037 55.0153 5.83982 17.6569 2.82014 11.023 -36.7309 0.0752679 -12.7071 -0.0930102 -8.47235 70.3146 2.06939 22.6189 0.705531 2.01127 0.667594 6.93845 -192.363 1.33411 -69.8857 0.468094 -0.570393 0.45715 -27.2202 2123.41 -52.3139 707.234 -16.2731 -42.8817 -16.3399 234.19 1577.67 128.182 514.928 45.3302 65.2212 41.7994 163.079 806.372 1905.36 0.303937 -0.152353 1.44588 1.38876 0.549301 -1.50239 5.25572 0.22076 1.65016 0.210573 1.00056 -6.21104 0.0647917 -2.33796 -0.023816 -1.61661 -63.1346 2.5618 -20.9501 2.11555 -11.8281 53.2545 5.67012 17.088 2.73674 10.6683 -36.4124 0.0722904 -12.5887 -0.0915386 -8.37817 67.9575 2.00988 21.8546 0.685174 1.95283 0.648293 6.69949 -192.693 1.29175 -69.838 0.453392 -0.560269 0.442704 -27.0969 2070.91 -50.8079 689.764 -15.804 -41.644 -15.8694 228.419 1529.37 124.478 499.116 44.0164 63.312 40.5863 158.035 780.487 1832.13 -0.260461 0.111043 -1.17679 -1.09847 -0.884645 1.41481 -4.46645 -0.170002 -1.48551 -0.179437 -0.957151 4.72887 -0.0674258 1.43987 -0.0592201 0.818459 51.6203 -2.78486 17.0908 -2.0077 9.58219 -41.9455 -5.20959 -13.7214 -2.34035 -8.79425 59.4773 0.109873 19.654 0.433346 12.1591 -57.5916 -1.55574 -19.2344 -0.538113 -1.66276 -0.515037 -6.36244 148.86 -1.35858 46.8019 -0.463074 -1.18309 -0.445226 13.6364 -1695.81 56.6289 -563.992 18.9446 40.1152 18.4023 -186.254 -1202.9 -112.216 -397.569 -38.9248 -53.366 -36.4355 -129.319 -660.514 -1581.5 -0.249259 0.117526 -1.1541 -1.05912 -0.875405 1.38118 -4.30813 -0.165107 -1.43271 -0.174234 -0.923552 4.79676 -0.0653656 1.46639 -0.0573704 0.835696 50.4039 -2.70569 16.689 -1.95035 9.36035 -40.6102 -5.05936 -13.2829 -2.27162 -8.51439 58.3369 0.107461 19.2791 0.422105 11.9243 -55.6961 -1.51103 -18.6005 -0.522609 -1.61469 -0.500175 -6.15183 148.875 -1.31694 46.8871 -0.448962 -1.14597 -0.431575 13.7208 -1653.44 55.0164 -549.914 18.4056 38.9664 17.8786 -181.617 -1166.21 -108.993 -385.421 -37.8034 -51.812 -35.3851 -125.35 -639.613 -1522.72 0.28406 -0.122115 1.29174 1.22482 0.774084 -1.459 4.8708 0.341209 1.71385 0.163759 1.04442 -5.20147 -0.188685 -1.58177 -0.107757 -0.759346 -56.664 4.15933 -18.1639 2.50466 -10.2656 46.7707 1.86406 14.1422 0.479197 9.25143 -52.1054 -0.993231 -18.1887 -1.01018 -11.3696 62.8039 3.03773 21.783 1.17421 1.53852 1.08758 7.8379 -163.748 -3.98277 -51.4412 -1.34782 -2.3014 -1.35493 -15.0464 1861.52 -86.2876 606.042 -26.7318 -50.6175 -27.0099 191.22 1341.28 49.6551 421.157 11.8364 18.7478 11.9581 121.473 720.286 1721.23 0.271765 -0.129348 1.26696 1.18098 0.769618 -1.42477 4.69747 0.331532 1.65344 0.158968 1.00763 -5.27824 -0.183639 -1.6117 -0.104983 -0.782648 -55.3316 4.04173 -17.7405 2.43331 -10.0296 45.2825 1.80634 13.6857 0.461856 8.95497 -51.227 -0.96631 -17.8736 -0.982973 -11.1682 60.731 2.95163 21.0674 1.14095 1.4937 1.05673 7.58252 -163.808 -3.8762 -51.5506 -1.31168 -2.24203 -1.31863 -15.1428 1815.07 -83.8458 590.973 -25.9748 -49.1729 -26.2454 186.505 1300.39 48.1614 408.233 11.4644 18.1495 11.5847 117.682 697.443 1656.93 0.00120435 0.00194648 0.00279561 -0.0238677 0.00512459 0.0206147 0.0210998 0.0771265 0.00849198 0.107682 0.00537039 0.0832732 -0.0913306 0.0215227 0.0223587 0.0104728 -0.11999 -1.16541 -0.0518737 -1.32037 -0.0342705 -0.911434 -1.22869 -0.345965 -0.633871 -0.22615 -0.337473 0.11589 -0.0872646 -0.069836 -0.0529378 0.273998 0.664294 0.104205 0.249481 0.92742 0.237808 0.0439472 2.62525 -1.90228 0.74559 -0.612901 0.466798 -0.571436 0.161518 3.91301 25.5151 1.56714 8.53991 28.9054 8.01827 0.698669 -26.1383 -23.7793 -9.55363 -9.36196 -12.3136 -8.20427 -3.77817 3.15357 15.4904 0.00125504 0.00209617 0.00250371 -0.0230164 0.00465456 0.0201632 0.0212374 0.0749838 0.00849976 0.10469 0.00536928 0.085204 -0.0887854 0.0223418 0.0217408 0.0110335 -0.111965 -1.13294 -0.0488578 -1.2836 -0.0323629 -0.882492 -1.19438 -0.335131 -0.616156 -0.219109 -0.317124 0.112679 -0.0811725 -0.0678753 -0.0492595 0.272612 0.645839 0.103406 0.24255 0.901652 0.231202 0.0434392 2.64071 -1.84926 0.754391 -0.595821 0.453899 -0.555509 0.166902 3.70158 24.8043 1.48912 8.30202 28.1004 7.79491 0.667602 -25.3424 -23.1154 -9.26468 -9.10064 -11.9695 -7.9752 -3.66515 3.11952 15.374 -0.00058824 -0.0016396 0.00275183 0.000670366 -0.0126324 0.00475205 -0.0104757 0.0518986 -0.00277488 0.0794661 -0.000731452 -0.0703783 -0.0677265 -0.0246376 0.0705743 -0.0170879 -0.122709 -0.720242 -0.0468351 -0.796367 -0.0398456 0.0239236 2.1864 0.00529703 1.71324 0.0148 0.840302 -0.0489661 0.29604 0.0196867 0.179181 -0.136755 0.44648 -0.039573 0.163207 0.683697 0.168397 -0.00898768 -2.2211 -1.41195 -0.765282 -0.442447 1.46983 -0.43416 -0.271723 4.053 15.7731 1.48387 4.60144 17.438 4.59407 0.583489 0.670025 41.8357 0.172957 15.1525 32.7813 15.2684 0.0226846 -1.57808 -9.91428 -0.000651947 -0.00178783 0.00287886 0.000473726 -0.0119695 0.00450363 -0.0108735 0.0504511 -0.00292977 0.0772506 -0.000852155 -0.0724594 -0.0658457 -0.0253005 0.0686064 -0.0174227 -0.12375 -0.700235 -0.0470271 -0.774238 -0.039644 0.0198528 2.12545 0.00400112 1.66549 0.0136764 0.806498 -0.0476167 0.284318 0.0191224 0.172098 -0.138882 0.434027 -0.0404697 0.158655 0.664636 0.1637 -0.00941738 -2.24347 -1.37273 -0.772085 -0.43016 1.42884 -0.422104 -0.273555 4.03774 15.335 1.47531 4.47364 16.9534 4.46647 0.578308 0.586235 40.6696 0.146171 14.7301 31.8678 14.8428 0.0145513 -1.58523 -9.93767 -0.00205497 -0.0033199 -0.00477553 0.0407604 -0.00880883 -0.0351844 -0.0360094 -0.0255213 -0.0135067 -0.0301333 -0.00827218 -0.142072 0.260927 -0.0503259 0.211247 -0.0301729 0.204929 0.218783 0.0552991 0.498327 0.0259498 1.55648 1.02529 0.548674 0.740439 0.358018 0.580059 -4.87207 0.130938 -2.823 0.0590633 -0.467642 -0.22043 -0.169363 -0.0957276 -0.26034 -0.097865 -0.0661229 -4.47935 5.43566 -1.55571 1.7403 4.40031 1.83016 -0.560988 -6.68255 -4.80489 -1.94767 -1.24243 -10.9209 -1.53792 -0.45688 44.6368 20.0809 15.5087 8.07007 14.4845 7.11299 5.60944 -5.38247 -26.436 -0.00214306 -0.0035792 -0.00427329 0.0393034 -0.00799885 -0.0344161 -0.0362577 -0.0248172 -0.0135519 -0.0293025 -0.00829789 -0.145447 0.25366 -0.0513718 0.205361 -0.0308033 0.191143 0.212633 0.0510478 0.484406 0.0235821 1.507 0.996564 0.531323 0.719703 0.346764 0.545013 -4.73652 0.120974 -2.74447 0.0536156 -0.465391 -0.214349 -0.168274 -0.0930834 -0.253162 -0.0951613 -0.0655162 -4.50741 5.28427 -1.56339 1.69183 4.27771 1.77918 -0.562419 -6.31969 -4.66984 -1.83411 -1.20742 -10.6158 -1.4947 -0.424112 43.2765 19.5185 15.0373 7.84411 14.0789 6.91372 5.43975 -5.32533 -26.2433 -0.114837 -0.147634 -0.719033 0.947525 1.29816 -0.425402 -1.98463 0.0592701 -0.57437 0.0352118 -0.324466 -6.19811 -0.19947 -1.84702 0.00275929 -1.12662 31.4223 0.211353 11.1889 -0.00682545 6.7877 36.2168 -0.331188 11.6167 0.659132 7.33289 -87.0133 -1.35325 -28.7198 -0.73559 -16.9168 -25.6567 0.468737 -7.83131 0.221743 0.2501 0.187829 -2.13423 -194.203 -4.21644 -60.2021 -1.39206 -0.00830649 -1.38287 -16.9669 -1030.98 -7.24447 -360.068 -3.02953 -2.16961 -2.71902 -131.229 1038.95 4.50967 338.972 -3.83023 20.0356 -0.473512 107.856 -294.636 -1324.28 -0.113419 -0.147829 -0.694506 0.917209 1.26894 -0.416143 -1.9447 0.057547 -0.563539 0.0341375 -0.318568 -6.1153 -0.194002 -1.82556 0.00259181 -1.11326 30.4491 0.204717 10.8444 -0.00730362 6.57869 35.1334 -0.324341 11.268 0.639169 7.11305 -84.8233 -1.31589 -27.998 -0.715489 -16.4926 -25.0744 0.455058 -7.65773 0.215334 0.242327 0.182364 -2.08993 -190.667 -4.10083 -59.1505 -1.35388 -0.00996527 -1.34496 -16.7032 -1000.13 -7.02637 -349.323 -2.9399 -2.09462 -2.63814 -127.332 1008.6 4.33887 329.052 -3.74088 19.4471 -0.476783 104.688 -287.571 -1294.07 -0.0920729 -0.123212 -0.498897 0.87725 0.0605074 0.00047361 -1.59523 0.07767 -0.567458 0.0257751 -0.308898 -5.19489 -0.167613 -1.77047 -0.0907084 -1.08446 21.7708 1.01286 7.69839 0.681291 4.60893 33.5156 -4.2436 11.7235 -2.09053 7.48486 -4.20514 -0.226548 -0.751541 0.263853 -0.0577844 -20.64 0.635153 -7.21107 0.250897 0.179163 0.216392 -2.63327 -162.998 -3.54311 -55.1684 -1.19038 -1.94552 -1.17358 -18.9911 -713.965 -23.9785 -248.179 -7.6896 -16.5146 -7.83324 -89.7782 961.32 -71.1539 332.259 -26.8456 -33.1264 -24.7184 119.174 -237.125 -1081.96 -0.0918581 -0.125466 -0.479046 0.847622 0.0679509 -0.00294524 -1.57105 0.0754112 -0.558472 0.0249331 -0.304437 -5.16874 -0.163058 -1.76073 -0.0883041 -1.07804 21.0344 0.983675 7.44034 0.661451 4.45409 32.4832 -4.12864 11.3636 -2.0345 7.25573 -4.3936 -0.220627 -0.832756 0.256027 -0.117647 -20.2395 0.616639 -7.06898 0.243601 0.173104 0.210056 -2.57992 -160.93 -3.4468 -54.4569 -1.15799 -1.89388 -1.14168 -18.738 -691.24 -23.2895 -240.314 -7.46859 -16.0358 -7.60839 -86.956 932.661 -69.2339 322.37 -26.1214 -32.2456 -24.0523 115.637 -232.023 -1060.63 0.0994432 0.13293 0.547872 -0.923052 -0.302832 0.126747 1.72255 -0.0392785 0.519423 0.0291235 0.288364 5.60244 0.0916249 2.01889 0.15425 1.21718 -23.9116 -0.87655 -8.01155 -0.615103 -4.73505 -35.2659 -0.0192705 -11.1936 -0.479532 -7.36092 20.4325 0.708975 6.62034 -0.231669 3.7989 22.2856 -0.302051 6.98277 -0.127769 0.296761 -0.125493 2.04574 175.763 1.96366 61.7713 0.560518 3.27389 0.65829 22.6965 784.214 21.1739 262.883 6.58602 15.2241 6.91577 88.8104 -1011.53 -10.9251 -327.763 0.900016 -16.4015 -2.1386 -102.775 256.021 1167.62 0.0991234 0.135155 0.526404 -0.891927 -0.303922 0.126771 1.69568 -0.0380837 0.512063 0.0284433 0.284651 5.57 0.0891892 2.00392 0.150083 1.20807 -23.1101 -0.85112 -7.74292 -0.597068 -4.57557 -34.1805 -0.0154728 -10.8471 -0.463956 -7.13434 20.1824 0.689646 6.5426 -0.224718 3.75728 21.8468 -0.29277 6.84953 -0.123886 0.289623 -0.121673 2.00959 173.445 1.91139 60.9111 0.54568 3.18539 0.640754 22.352 759.412 20.562 254.568 6.39542 14.7804 6.71616 86.0013 -981.391 -10.5587 -317.971 0.898701 -15.9024 -2.05644 -99.6864 250.457 1144.28 -0.00395984 -0.00311876 -0.0290282 0.0451471 -0.0196546 0.0169508 -0.0681505 -0.106156 -0.00508354 -0.192471 0.0101307 -0.12988 0.106121 -0.0774657 -0.0669833 -0.0130444 1.27069 0.276192 0.442768 0.656398 0.312892 1.72754 2.42093 0.193109 1.49283 0.10171 1.31588 -0.0821338 0.0360171 -0.255754 0.0338328 -0.879815 -0.91513 -0.142502 -0.337953 -1.65846 -0.321574 0.0671934 -4.05856 2.21004 -2.06557 0.725745 -1.39713 0.640279 -1.17056 -41.7151 -6.15064 -14.3563 -1.9543 -14.4594 -1.63845 -5.01551 49.5764 46.8339 9.26846 17.0718 28.9147 16.3007 -2.09578 -10.0967 -39.2061 -0.00384595 -0.00302302 -0.0282298 0.043899 -0.0191221 0.0164845 -0.0662223 -0.103202 -0.00493136 -0.187115 0.00985528 -0.126079 0.103168 -0.0752478 -0.0651192 -0.012644 1.23553 0.268508 0.430517 0.638134 0.304228 1.67963 2.35357 0.187788 1.4513 0.0989123 1.27975 -0.0798477 0.0351758 -0.248637 0.0329883 -0.855059 -0.889664 -0.138445 -0.328548 -1.61231 -0.312626 0.0653551 -3.94173 2.14855 -2.0068 0.705552 -1.35825 0.622464 -1.13756 -40.5589 -5.97952 -13.9584 -1.89993 -14.0571 -1.59287 -4.87646 48.1999 45.5308 9.01157 16.5968 28.1102 15.8471 -2.03711 -9.81335 -38.1013 -0.00959773 -0.00755231 -0.0705343 0.109679 -0.0475425 0.0408522 -0.165236 0.0897275 -0.0859994 0.158097 -0.0587188 -0.314837 -0.0925125 -0.0729089 0.0427433 -0.0558567 3.08722 -0.13355 0.916754 -0.37282 0.514848 4.19657 -2.73723 1.75262 -2.09719 0.966214 3.18215 0.75767 1.10351 0.896531 0.678286 -2.13342 0.768873 -0.979719 0.279541 1.35639 0.272609 -0.506418 -9.84158 -1.93075 -2.61455 -0.631075 0.887343 -0.570448 -0.444063 -101.346 2.66507 -31.3991 0.79207 7.93108 0.627607 -8.93149 120.429 -51.1092 47.0698 -17.0311 -39.261 -17.0215 20.6228 -24.4842 -95.0773 -0.00933435 -0.00735109 -0.0685622 0.106619 -0.0462052 0.0397101 -0.16067 0.0872306 -0.0836171 0.153698 -0.0570914 -0.306262 -0.0899384 -0.0709422 0.0415537 -0.0543397 3.00111 -0.129835 0.891175 -0.362447 0.50048 4.07963 -2.66107 1.7038 -2.03884 0.939296 3.09313 0.736587 1.07265 0.871584 0.659315 -2.07433 0.747477 -0.95255 0.271762 1.31864 0.265023 -0.492357 -9.57161 -1.87703 -2.54309 -0.613516 0.862647 -0.554575 -0.43214 -98.5215 2.59095 -30.5238 0.770041 7.71042 0.610154 -8.68245 117.075 -49.6871 45.759 -16.5572 -38.1686 -16.5479 20.0486 -23.8053 -92.4455 0.1079 0.0602386 0.905873 0.845496 -0.773855 -1.074 1.84116 -0.132241 0.606791 -0.0395459 0.340218 2.41493 0.876079 0.794363 0.412362 0.466411 -39.756 -0.862417 -12.3992 0.464887 -7.6879 32.2707 6.25053 11.0163 4.31292 6.04465 51.5539 6.44979 17.5993 4.5001 10.4151 23.7009 -1.1003 7.86757 -0.491669 -0.291858 -0.435024 2.59079 74.4865 18.2776 24.6194 5.85484 8.61702 6.00501 8.06141 1306.26 22.2019 417.727 5.04662 -7.2277 7.10383 127.249 925.309 129.232 314.617 50.6379 89.1195 46.6668 108.975 271.597 971.266 0.101164 0.049523 0.89016 0.81367 -0.737803 -1.04953 1.75779 -0.128716 0.579083 -0.038644 0.324174 2.15938 0.851527 0.709383 0.400697 0.415651 -38.8575 -0.840004 -12.1239 0.450548 -7.51627 31.2139 6.07163 10.6562 4.1895 5.84326 49.6334 6.26971 16.9471 4.37411 10.0275 22.7647 -1.07102 7.55549 -0.478489 -0.285446 -0.42342 2.487 68.489 17.7653 22.6241 5.69077 8.37327 5.83672 7.39909 1274.46 21.6188 407.629 4.91739 -6.99587 6.9171 124.223 896.523 125.541 304.838 49.1926 86.5745 45.3337 105.593 261.658 930.285 0.0972367 0.0934547 0.610557 -0.40522 0.276694 -0.561276 1.67586 -0.114265 0.581306 -0.0491456 0.313514 3.90631 0.197816 1.0056 0.212716 0.540249 -26.7117 -0.363498 -9.06339 -0.0148664 -5.44493 -15.4951 3.42324 -6.2452 2.40895 -3.94848 -18.4914 1.05363 -5.23385 0.313989 -3.14999 21.6454 -0.948633 7.43514 -0.366457 -0.378394 -0.330157 2.6307 122.217 4.15962 34.5804 1.3942 4.47375 1.34327 7.37923 876.749 10.1841 296.391 2.24143 2.2989 2.98847 101.833 -444.574 60.8494 -169.442 19.1901 42.9084 19.4141 -71.4442 248.459 1017.92 0.0949842 0.0919515 0.592415 -0.392937 0.267232 -0.545 1.63313 -0.111067 0.566444 -0.0477539 0.305588 3.82048 0.192332 0.985252 0.20682 0.529802 -25.9432 -0.353191 -8.80272 -0.0142823 -5.28829 -15.0447 3.32859 -6.06492 2.34233 -3.83458 -17.9179 1.02439 -5.06849 0.305346 -3.05047 21.0766 -0.922074 7.23956 -0.356199 -0.367658 -0.32091 2.56134 119.293 4.04431 33.7773 1.35555 4.34975 1.30604 7.22707 851.801 9.89649 287.958 2.1777 2.2312 2.90398 98.9369 -431.834 59.1678 -164.603 18.6606 41.7223 18.878 -69.4137 241.834 991.286 0.159267 0.14806 1.08028 -0.431905 -1.17214 -0.205481 2.74041 -0.0466147 0.89474 -0.0231995 0.516593 6.16284 0.209879 2.0948 -0.0220529 1.32557 -47.2927 0.228921 -15.9201 0.289504 -9.48163 -16.5323 -0.665988 -5.10313 -0.464988 -3.25463 78.4411 2.83373 27.0632 1.04878 16.3105 35.3756 -0.344286 11.6711 -0.171779 -0.126851 -0.144733 3.77052 192.548 4.43248 65.058 1.45666 -0.394654 1.46101 22.3376 1552.62 -1.06131 522.101 -2.7813 -2.83945 -0.977955 177.35 -474.493 -17.6994 -150.991 -4.69007 -12.2904 -5.46473 -45.2121 405.951 1645.9 0.15454 0.143225 1.05097 -0.420544 -1.13837 -0.200191 2.66162 -0.0453298 0.868986 -0.0225697 0.501698 5.97645 0.204025 2.03153 -0.0214543 1.2857 -45.9932 0.222426 -15.4826 0.281337 -9.22114 -16.0849 -0.647849 -4.96536 -0.452319 -3.16669 76.2199 2.75483 26.2973 1.01954 15.849 34.3694 -0.334811 11.3389 -0.167039 -0.123456 -0.140746 3.6631 186.88 4.30885 63.144 1.41604 -0.383986 1.42026 21.6814 1509.77 -1.02904 507.694 -2.70303 -2.75801 -0.949876 172.456 -461.53 -17.2144 -146.871 -4.56242 -11.9536 -5.3154 -43.9817 394.467 1599 0.151837 0.145602 0.991658 -0.473555 -0.835316 -0.22981 2.6148 -0.0524883 0.798338 0.000313801 0.451473 6.07381 0.141898 2.11316 0.027372 1.26728 -43.399 -0.203977 -14.3154 0.055879 -8.50761 -18.1147 -0.169888 -5.56853 -0.545695 -3.84001 55.9294 1.57046 19.2705 0.654542 11.7618 33.7637 -0.397406 10.6626 -0.165923 0.0722554 -0.175034 3.15945 189.905 3.01521 65.1777 0.871888 0.634439 0.978724 22.9546 1424.63 8.08651 472.63 -0.23351 1.98459 1.85187 156.371 -519.794 -8.67927 -164.964 -2.44596 -14.1569 -2.78186 -49.2474 387.508 1585.76 0.14784 0.142103 0.963484 -0.459871 -0.812959 -0.223084 2.544 -0.0510183 0.776785 0.000317204 0.439313 5.91631 0.13796 2.0582 0.026622 1.23432 -42.1787 -0.198204 -13.9128 0.0544099 -8.26829 -17.6009 -0.164857 -5.41031 -0.530302 -3.73113 54.4028 1.5268 18.7442 0.636376 11.4405 32.8411 -0.386266 10.3716 -0.161276 0.0703493 -0.170133 3.07347 184.861 2.93153 63.4441 0.847698 0.617027 0.951563 22.3426 1384.71 7.85938 459.385 -0.227696 1.92749 1.79967 151.989 -505.145 -8.43194 -160.311 -2.37569 -13.759 -2.70234 -47.8556 376.871 1542.48 -5.68497e-05 -0.000176116 0.000952786 0.00189791 -0.0166624 0.00786884 -0.0010622 0.0398134 0.00396999 0.0536975 0.00766085 -0.00782937 -0.0592166 -0.00561998 -0.0179528 -0.0140103 -0.0422442 -0.996842 -0.0721127 -1.08107 -0.132726 0.0722069 1.47404 0.0173672 1.04365 0.123153 1.11409 0.0306793 0.817378 0.363362 0.60271 -0.0140735 0.34266 0.0325102 0.129901 0.462158 0.126296 0.0367337 -0.249819 -1.234 -0.146039 -0.397153 -0.374178 -0.380282 -0.0899527 1.3927 21.8198 1.73531 7.19959 23.6626 6.77948 1.44986 2.06819 28.2221 0.563898 10.9828 19.9813 10.7551 0.100982 -0.163576 -1.07753 -7.44135e-05 -0.000217566 0.000974955 0.00180255 -0.0161243 0.0076221 -0.00119743 0.0387047 0.00380402 0.0522023 0.00741396 -0.00857733 -0.0575697 -0.005786 -0.0174542 -0.0138142 -0.0421341 -0.969112 -0.0704635 -1.05099 -0.129249 0.0693836 1.433 0.0166094 1.01459 0.119556 1.08059 0.0298225 0.7938 0.353247 0.585438 -0.0151003 0.333118 0.0311279 0.126284 0.449289 0.122779 0.035549 -0.262992 -1.19969 -0.148694 -0.386108 -0.363786 -0.369707 -0.0896955 1.37727 21.2128 1.69485 6.99931 23.0043 6.59089 1.41216 1.99506 27.4363 0.542953 10.677 19.4249 10.4557 0.0963779 -0.171233 -1.1191 -0.00205587 -0.00672898 0.0379245 0.0711017 -0.651591 0.312948 -0.038069 -0.0321085 -0.0170337 -0.0592007 -0.0118713 -0.296126 0.0461751 -0.106052 -0.0673408 -0.063677 -1.67729 0.544175 -0.521967 0.64224 -0.297167 2.70733 -1.67949 0.858502 -1.45969 0.587364 43.5757 -0.597213 14.4506 -0.734852 8.91548 -0.50303 -0.277213 -0.205668 -0.101201 -0.510639 -0.107454 -0.092998 -9.41931 0.959176 -3.29436 0.294765 -1.4065 0.29566 -1.20917 55.2515 -11.768 17.6458 -3.39146 -13.9304 -3.38315 5.37524 77.5663 -31.3236 25.1167 -11.1738 -27.3731 -11.6942 7.86856 -5.83908 -39.6309 -0.0026123 -0.00802729 0.0384294 0.0677593 -0.631074 0.303349 -0.0422914 -0.0312406 -0.0183384 -0.057586 -0.0126219 -0.318841 0.0448616 -0.113435 -0.0654983 -0.0681143 -1.66477 0.528772 -0.518901 0.624138 -0.295849 2.6059 -1.63358 0.825812 -1.41963 0.565566 42.2833 -0.580695 14.0218 -0.71453 8.65133 -0.534494 -0.269719 -0.215255 -0.0984673 -0.496711 -0.104546 -0.0956195 -9.80223 0.931891 -3.41801 0.286373 -1.36801 0.287237 -1.24751 54.4614 -11.4348 17.4056 -3.29525 -13.5377 -3.28721 5.31039 74.9087 -30.4676 24.2494 -10.8689 -26.6221 -11.3745 7.59212 -6.0679 -40.8214 -0.00129748 -0.00407808 0.0221496 0.0430243 -0.383872 0.182365 -0.0239478 -0.0134995 -0.00992657 -0.0163939 -0.00665593 -0.179404 0.168441 -0.0670999 0.148475 -0.0365609 -0.979927 0.189355 -0.350299 0.432021 -0.216007 1.63827 -1.19303 0.569528 -0.505388 0.3734 25.6713 -1.35498 8.45678 -0.972244 5.18923 -0.316127 -0.116725 -0.122485 -0.051305 -0.141786 -0.052502 -0.0534445 -5.70594 3.50807 -2.05501 1.12661 3.09185 1.17111 -0.788 32.2831 -4.06143 11.3029 -0.99451 -9.38171 -1.22899 4.15619 46.9377 -22.3356 16.1559 -9.11115 -9.33421 -8.79136 5.71909 -3.6678 -24.3894 -0.00163082 -0.004859 0.0224727 0.0410059 -0.371754 0.176754 -0.0264613 -0.0131392 -0.0107212 -0.0159574 -0.00712151 -0.193049 0.163737 -0.0714541 0.144324 -0.0392819 -0.973218 0.18393 -0.34745 0.419861 -0.214181 1.57697 -1.16032 0.548381 -0.491662 0.359725 24.9089 -1.31734 8.20539 -0.945266 5.03516 -0.3347 -0.113609 -0.128294 -0.0499269 -0.13801 -0.0510906 -0.0550937 -5.93552 3.4101 -2.12747 1.09515 3.00542 1.13841 -0.809411 31.8347 -3.94498 11.1393 -0.965729 -9.11761 -1.19371 4.09155 45.331 -21.7235 15.605 -8.86121 -9.08092 -8.55015 5.52534 -3.80132 -25.0914 -0.112275 -0.145322 -0.679568 0.943434 1.00082 -0.328401 -1.94166 0.16385 -0.748822 0.1767 -0.524176 -6.1085 -0.25479 -1.75086 -0.261871 -0.925082 29.6875 1.50767 9.71896 1.23742 5.51389 36.0546 -5.39361 13.4113 -3.92998 9.63918 -67.1276 -2.43099 -21.2655 -0.612503 -12.4006 -25.1069 1.36975 -9.27226 0.499253 1.46904 0.488256 -3.72159 -191.472 -5.36837 -57.91 -1.79184 -5.52167 -1.74464 -15.3309 -973.95 -35.4694 -321.501 -12.1977 -29.2715 -11.6032 -105.157 1034.25 -92.3924 372.763 -29.8234 -67.7954 -31.2594 144.03 -288.355 -1299.48 -0.111191 -0.146219 -0.655469 0.912646 0.980907 -0.322223 -1.90519 0.159206 -0.733901 0.171675 -0.513185 -6.04147 -0.247795 -1.7365 -0.254689 -0.91999 28.7479 1.46485 9.41042 1.20222 5.33734 34.9646 -5.24625 13.0089 -3.82249 9.35282 -65.5253 -2.36368 -20.7625 -0.595881 -12.109 -24.5594 1.33091 -9.06516 0.485087 1.42723 0.474396 -3.63536 -188.29 -5.22097 -57.0147 -1.74261 -5.37019 -1.69675 -15.1436 -944.364 -34.4635 -311.721 -11.8522 -28.4402 -11.2744 -101.949 1003.81 -89.8735 361.831 -29.0134 -65.9445 -30.4085 139.831 -281.633 -1270.95 0.103285 0.136071 0.587182 -0.921611 -0.466581 0.154151 1.78818 -0.136343 0.723676 -0.17373 0.507964 5.73034 0.216477 1.9154 0.0855648 1.10828 -25.6356 -1.74677 -8.2423 -1.37845 -4.59324 -35.2134 4.41876 -12.8487 3.16899 -9.02558 31.3857 1.38475 8.88442 0.621615 4.87067 23.1307 -1.13616 8.8352 -0.411061 -1.44752 -0.405099 3.71797 179.729 4.56646 60.0491 1.53367 1.84398 1.50797 20.1708 840.845 40.3631 274.276 13.4658 32.0579 13.3151 87.4622 -1010.05 73.996 -359.265 25.5502 53.4105 25.9127 -135.705 265.707 1205.37 0.102741 0.137924 0.564921 -0.890789 -0.462655 0.153242 1.75847 -0.132452 0.71029 -0.168772 0.497933 5.68839 0.210562 1.90132 0.0833027 1.10101 -24.7927 -1.69717 -7.96946 -1.33922 -4.43904 -34.1345 4.29891 -12.4578 3.08294 -8.75373 30.8155 1.3466 8.73855 0.604799 4.79613 22.6596 -1.10371 8.64746 -0.39931 -1.40617 -0.393514 3.63428 177.177 4.44166 59.1955 1.49172 1.79514 1.46675 19.8828 814.611 39.2183 265.692 13.0841 31.1467 12.9378 84.7069 -980.045 71.9964 -348.629 24.8618 51.9649 25.2132 -131.711 259.798 1180.54 0.0957974 0.12661 0.532296 -0.881187 -0.180576 0.020707 1.6593 -0.136089 0.649757 -0.102491 0.399868 5.33623 0.137582 1.90367 0.124364 1.16404 -23.233 -1.78786 -6.90943 -1.43191 -3.41482 -33.6665 4.81595 -12.2314 3.07939 -8.17607 12.2416 1.43789 2.63849 1.12949 1.28843 21.4669 -1.13665 8.01222 -0.386034 -0.837772 -0.41838 3.27665 167.413 2.91869 58.4346 0.880004 2.64831 0.996321 21.244 761.971 41.0619 236.283 13.3451 33.0502 13.5444 66.8282 -965.652 82.0587 -342.464 27.4284 52.0137 27.8364 -128.364 246.614 1120.23 0.095468 0.128743 0.511544 -0.851475 -0.184636 0.0235205 1.63324 -0.132205 0.638449 -0.0995146 0.392857 5.30559 0.133862 1.89004 0.121023 1.15529 -22.4565 -1.73712 -6.67355 -1.39119 -3.29334 -32.6303 4.68506 -11.8575 2.99583 -7.9278 12.205 1.39826 2.66672 1.09855 1.31377 21.0427 -1.10419 7.84756 -0.374979 -0.813391 -0.406425 3.20531 165.21 2.83974 57.6284 0.856241 2.5771 0.969343 20.927 737.923 39.8976 228.753 12.9668 32.1114 13.1607 64.6461 -936.881 79.8349 -332.293 26.6878 50.6072 27.0834 -124.574 241.241 1097.79 -0.00604776 -0.0154038 0.0234515 0.152612 -0.873872 0.416473 -0.107949 -0.0448358 -0.0280466 -0.0569978 -0.00882284 -0.664458 0.0644733 -0.149904 0.0225252 -0.0553233 -1.05131 0.94651 -0.190599 1.04738 -0.0986449 5.82041 -1.34025 1.96165 -0.92928 1.4645 58.4372 0.000213384 19.5269 -0.083558 11.8216 -1.41024 -0.388237 -0.403419 -0.142429 -0.493568 -0.140831 -0.0884701 -21.0029 1.33686 -5.51283 0.420846 0.462128 0.411543 -0.828673 34.784 -20.6248 8.12279 -7.21664 -22.8428 -6.47788 0.348913 166.848 -23.9018 56.2471 -9.47517 -16.5878 -9.2059 19.2108 -16.2792 -97.765 -0.00675927 -0.0171051 0.025036 0.14641 -0.846135 0.403608 -0.112518 -0.0436248 -0.0298163 -0.0554586 -0.0101271 -0.690351 0.0626383 -0.160548 0.0218535 -0.0626864 -1.07102 0.919799 -0.201724 1.01791 -0.105866 5.62104 -1.30413 1.89444 -0.904225 1.41593 56.6966 6.37203e-05 18.9453 -0.0814146 11.4696 -1.43618 -0.377749 -0.414144 -0.138583 -0.480236 -0.13703 -0.0934772 -21.3433 1.29881 -5.66815 0.408863 0.448333 0.399811 -0.908821 34.8876 -20.0427 8.2563 -7.01319 -22.1999 -6.29505 0.460665 161.49 -23.2591 54.4405 -9.22004 -16.1416 -8.95788 18.5938 -16.3873 -98.3326 -0.00805842 -0.0149256 -0.00820572 0.124698 -0.0131788 -0.130525 -0.141611 -0.0634658 -0.0358175 -0.0840821 -0.00815451 -0.638957 0.0707139 -0.210192 -0.00212823 -0.158337 0.340488 0.698206 0.0456344 0.72497 -0.190244 4.75704 1.01498 1.46836 0.262237 1.03814 0.838475 -1.97998 0.657536 -1.89678 0.491417 -1.84076 -0.549271 -0.517715 -0.195891 -0.727558 -0.195554 -0.105836 -20.1478 1.4672 -6.66103 0.457128 -0.0512596 0.436984 -2.18233 -10.9731 -15.3073 -2.18037 -4.62241 -15.89 -4.70178 0.308387 136.377 20.8399 43.3939 6.99341 5.9904 6.50774 13.0032 -21.1966 -110.079 -0.00849625 -0.0161131 -0.00629397 0.119757 -0.0102377 -0.127854 -0.143369 -0.0617273 -0.0367399 -0.0817776 -0.00909386 -0.654576 0.0687154 -0.215492 -0.0021028 -0.160631 0.294172 0.678496 0.0320019 0.704548 -0.19245 4.59652 0.985857 1.418 0.254335 1.00337 0.72898 -1.92499 0.610433 -1.84414 0.460404 -1.83859 -0.534223 -0.519827 -0.190529 -0.707616 -0.190202 -0.108511 -20.2831 1.42573 -6.708 0.444203 -0.0505373 0.424613 -2.19927 -9.86147 -14.8752 -1.84914 -4.4918 -15.4424 -4.56901 0.391208 132.044 20.2431 42.0048 6.79239 5.81216 6.32052 12.5794 -21.0289 -109.491 0.00440329 0.00814979 0.00460351 -0.0683121 0.00632712 0.0715259 0.0773729 -0.0254932 0.0245203 -0.0205208 0.0215703 0.348857 0.265646 0.105252 0.216037 0.0635216 -0.191333 0.222348 -0.0359245 0.488189 -0.0316461 -2.60606 0.837732 -0.843375 0.618821 -0.517249 -0.39975 -4.5877 0.586813 -2.54798 0.529465 1.00572 -0.217786 0.325468 -0.0937891 -0.174529 -0.0947516 0.105122 11 5.53883 3.43855 1.77286 4.50544 1.82695 0.986868 6.16984 -4.85102 1.45145 -1.32388 -10.6708 -1.47221 0.0483419 -74.7122 15.2481 -24.5182 6.4295 11.3057 5.45596 -7.87132 11.5808 60.1231 0.00464104 0.00879519 0.00355937 -0.0656105 0.00475016 0.0700584 0.0783209 -0.0247688 0.0248823 -0.0199306 0.0216047 0.357324 0.258271 0.10839 0.210044 0.0653995 -0.165961 0.216314 -0.0281976 0.47474 -0.0266844 -2.51822 0.814902 -0.81474 0.60193 -0.499653 -0.34174 -4.45998 0.58616 -2.477 0.524167 1.00443 -0.211596 0.3254 -0.091131 -0.169507 -0.0920667 0.105255 11.0726 5.38506 3.46928 1.72364 4.38045 1.77622 1.00167 5.5594 -4.71939 1.26383 -1.28812 -10.3768 -1.4323 -0.00274021 -72.3402 14.833 -23.737 6.25409 10.9974 5.30748 -7.61854 11.4883 59.7966 0.641561 -1.31751 -0.357043 0.59814 1.37461 2.15815 11.052 0.611824 4.07677 0.699229 2.7779 -54.8609 1.41289 -18.0057 0.951949 -10.5894 15.6788 -2.46776 4.74356 -1.82393 2.56066 22.9255 5.00152 9.35735 4.10321 6.61447 -91.8949 2.26225 -29.505 1.46864 -18.0364 142.725 5.49603 51.1189 2.16005 6.31253 2.19098 19.483 -1714.27 28.9145 -565.835 9.04514 19.2585 9.31451 -184.983 -515.261 52.6945 -161.572 15.9602 38.7545 15.955 -46.988 658.27 102.571 253.112 45.5828 83.2138 42.3988 107.96 1638.16 737.843 0.625511 -1.27648 -0.35169 0.585502 1.32935 2.10071 10.76 0.594874 3.96856 0.679868 2.70378 -53.2435 1.37366 -17.4743 0.925552 -10.2765 15.3428 -2.39833 4.64522 -1.7725 2.50982 22.3642 4.86475 9.12282 3.99068 6.44644 -89.1033 2.1996 -28.6056 1.42815 -17.4873 138.887 5.34374 49.7414 2.10019 6.13771 2.13026 18.9562 -1664.67 28.1116 -549.458 8.79401 18.7245 9.0559 -179.624 -503.118 51.2115 -157.813 15.5107 37.6613 15.5057 -45.9293 641.419 99.7628 246.564 44.3319 80.9298 41.2357 105.124 1593.73 724.047 -0.581229 1.18958 0.333239 -0.5277 -1.3704 -1.89998 -10.0134 -0.57233 -3.7847 -0.732484 -2.59924 49.5298 -1.28349 16.0381 -0.947901 9.35965 -14.6366 1.43049 -3.96317 1.29615 -2.00307 -20.23 -4.2756 -8.56895 -3.30179 -6.08311 91.614 -2.03477 29.3792 -0.977232 17.8765 -129.315 -5.1345 -47.0995 -2.05316 -6.57114 -2.08379 -18.4639 1547.64 -26.2693 506.296 -8.2193 -19.2303 -8.41257 162.392 481.041 -30.0806 140.665 -7.89175 -27.2811 -8.17378 33.5627 -580.913 -87.8748 -229.331 -38.263 -67.3282 -36.417 -101.449 -1484.26 -681.794 -0.566844 1.15214 0.328516 -0.516994 -1.32531 -1.8497 -9.75015 -0.556478 -3.68457 -0.712197 -2.53007 48.0613 -1.24786 15.5617 -0.921616 9.0811 -14.3288 1.38992 -3.8863 1.25942 -1.9676 -19.7431 -4.15901 -8.35618 -3.21155 -5.92975 88.8318 -1.97844 28.4838 -0.950409 17.3322 -125.849 -4.99227 -45.8336 -1.99627 -6.38911 -2.02604 -17.9653 1502.69 -25.5401 491.58 -7.99114 -18.6971 -8.17905 157.664 469.834 -29.227 137.482 -7.66679 -26.5072 -7.94109 32.8758 -566.204 -85.4752 -223.441 -37.2157 -65.486 -35.4202 -98.7939 -1444.1 -669.509 -0.743719 1.53846 0.394944 -0.743372 -1.29149 -2.61476 -12.81 -0.961061 -4.95131 -0.915533 -3.3364 64.0727 -1.64989 20.664 -1.11491 12.0888 -17.3339 0.892838 -5.21732 0.88446 -2.4184 -28.4795 -6.18711 -11.4522 -4.67339 -8.25068 86.3402 -3.27368 26.7877 -2.15389 16.2974 -165.42 -8.53853 -61.1933 -3.42016 -8.22105 -3.39918 -24.6337 2002.23 -33.7644 653.279 -10.4518 -22.5571 -10.8011 208.407 569.551 -18.0891 178.004 -5.09349 -18.0719 -4.87531 51.8626 -817.626 -126.917 -311.1 -57.0783 -95.2615 -52.2648 -131.009 -1898.6 -818.45 -0.724689 1.49162 0.388187 -0.726386 -1.24908 -2.54441 -12.4679 -0.934387 -4.81836 -0.890146 -3.24649 62.2059 -1.60406 20.061 -1.08397 11.7356 -16.9442 0.867287 -5.10322 0.859223 -2.36996 -27.7578 -6.01717 -11.1574 -4.54487 -8.03589 83.7211 -3.18286 25.9699 -2.09429 15.8003 -160.94 -8.30153 -59.532 -3.32521 -7.99305 -3.30482 -23.9623 1944.76 -32.8265 634.517 -10.1615 -21.9312 -10.5011 202.412 555.73 -17.5703 173.731 -4.94677 -17.5553 -4.73477 50.6493 -796.228 -123.428 -302.9 -55.5062 -92.6398 -50.8259 -127.52 -1846.83 -801.896 0.0480633 0.0326503 0.417483 0.352118 -0.409877 -0.470473 0.820007 0.390028 0.254557 0.100348 0.149295 1.31745 -0.308828 0.480156 -0.232496 0.301122 -18.3212 4.20735 -6.48006 1.13177 -4.09557 13.4366 -9.2753 4.95945 -5.06372 2.70375 27.3248 -0.104563 9.18785 -1.31287 5.35717 10.5553 3.37396 3.36878 1.26072 0.885327 1.19754 1.01429 40.7277 -6.42295 14.4368 -2.09115 -4.8312 -2.15581 5.391 601.969 -90.5456 209.267 -29.833 -23.4113 -30.5185 75.5637 385.245 -173.433 138.116 -66.3417 -94.1262 -59.5258 52.8742 120.953 450.446 0.0450349 0.0276479 0.410166 0.338561 -0.391896 -0.459835 0.782634 0.379105 0.242572 0.0974656 0.142162 1.19548 -0.300313 0.438319 -0.226113 0.275632 -17.9055 4.08956 -6.33132 1.09964 -4.00077 12.9908 -9.01946 4.79719 -4.92436 2.61349 26.3443 -0.10193 8.85861 -1.27669 5.16382 10.1363 3.27947 3.23285 1.22541 0.859918 1.16399 0.971708 37.8169 -6.24587 13.4417 -2.03349 -4.69856 -2.09636 5.04262 587.278 -88.0104 204.135 -28.9978 -22.746 -29.6643 73.6946 373.149 -168.65 133.809 -64.5121 -91.5365 -57.8851 51.2445 116.51 431.592 0.00766229 0.0069301 0.0555121 -0.107341 0.0315469 -0.0205764 0.132114 0.0858401 0.0640719 0.168443 0.0336796 0.290051 -0.0828185 0.12847 0.274836 0.106161 -2.42843 -0.168332 -0.754991 -0.488204 -0.438315 -4.10616 -2.78747 -1.53649 -1.56836 -0.681921 -2.10849 0.864952 -0.788668 0.412031 -0.506455 1.70662 0.741598 0.743263 0.276927 1.45335 0.303956 0.365383 9.0788 -1.72293 3.69009 -0.539975 5.72997 -0.558539 1.68396 79.7054 3.8866 25.4352 1.25033 10.8639 0.913041 7.67885 -117.825 -54.5591 -42.64 -20.4016 -30.8476 -19.754 -16.5142 19.591 78.9442 0.00749752 0.00685455 0.0538442 -0.104247 0.0304807 -0.0199335 0.128855 0.0834535 0.0624295 0.163758 0.0328277 0.284424 -0.0805117 0.125711 0.267191 0.103697 -2.35816 -0.163627 -0.733078 -0.474601 -0.425569 -3.98984 -2.70984 -1.49304 -1.52467 -0.662515 -2.04351 0.840892 -0.764615 0.400576 -0.491094 1.66272 0.72098 0.723789 0.269228 1.41293 0.295504 0.355627 8.8771 -1.67494 3.6044 -0.524935 5.57058 -0.542981 1.64279 77.4285 3.778 24.7076 1.2154 10.5612 0.887493 7.45849 -114.507 -53.0397 -41.4402 -19.8334 -29.9884 -19.2039 -16.0501 19.0767 76.9285 0.0124547 0.01127 0.0904967 -0.174949 0.0510495 -0.0329178 0.214718 0.0365001 0.0839879 0.0479126 0.0277734 0.47153 -0.306299 0.188879 -0.28711 0.104827 -3.95905 -0.0100745 -1.29065 -0.366579 -0.736718 -6.69252 -1.95151 -2.43736 -1.10329 -1.3093 -3.41237 2.02538 -1.46584 1.29178 -1.06671 2.77356 0.318636 1.03455 0.141828 0.418114 0.144872 0.426837 14.7575 -6.37795 5.58216 -2.05084 -5.97766 -2.16646 2.30489 129.945 0.550815 42.776 0.116429 8.3152 0.204924 13.9296 -192.042 -39.3411 -68.218 -16.1409 -22.4808 -15.1122 -25.7213 31.8381 128.301 0.0121805 0.0111317 0.0877944 -0.16992 0.0493475 -0.0318968 0.209366 0.0354875 0.0818607 0.0465832 0.0271281 0.46206 -0.297772 0.184842 -0.279117 0.102643 -3.84486 -0.00976346 -1.25338 -0.356352 -0.715398 -6.50321 -1.89711 -2.3685 -1.07252 -1.27222 -3.308 1.96904 -1.42191 1.25585 -1.03513 2.70175 0.309795 1.00757 0.137892 0.406513 0.14085 0.415574 14.423 -6.2004 5.45223 -1.99375 -5.81125 -2.10615 2.24924 126.241 0.534815 41.5561 0.112972 8.08322 0.199009 13.532 -186.639 -38.2445 -66.2999 -15.691 -21.854 -14.691 -24.9988 30.9984 125.001 -0.173978 -0.143991 -1.23738 0.247493 1.52434 0.318875 -2.98862 0.0313731 -0.901094 0.0726559 -0.510151 -5.96374 0.142421 -1.87325 0.00683962 -1.15125 54.2019 0.391271 18.7194 -0.29332 11.1186 9.50108 2.51166 3.19196 1.34129 2.39201 -101.941 3.1728 -33.758 1.02334 -19.9863 -38.5585 0.208043 -12.0782 0.107676 0.546068 0.0950869 -3.46046 -186.018 2.91076 -59.6464 0.900324 0.0800571 0.983501 -18.2978 -1779.78 -13.0913 -608.854 -5.7832 2.40986 -4.14228 -213.632 272.953 50.9094 91.8221 19.5136 27.6173 17.9501 31.243 -442.354 -1736.74 -0.167688 -0.136476 -1.20664 0.243827 1.47629 0.312104 -2.89298 0.0305604 -0.87182 0.0707112 -0.493403 -5.7247 0.138526 -1.79672 0.00672324 -1.10456 52.7743 0.380999 18.2256 -0.284614 10.8256 9.29831 2.4437 3.12392 1.30529 2.33833 -98.9157 3.08475 -32.7556 0.99516 -19.3922 -37.3782 0.202773 -11.7059 0.104874 0.531537 0.0926353 -3.35187 -179.319 2.83117 -57.4783 0.875721 0.0793701 0.956597 -17.6187 -1732.02 -12.7405 -592.504 -5.62662 2.33088 -4.03126 -207.888 266.537 49.5298 89.6646 18.9846 26.8741 17.464 30.5094 -429.121 -1682.99 -0.0986958 -0.0907977 -0.611451 0.348922 -0.304033 0.581155 -1.70067 0.0893513 -0.576509 0.0612322 -0.368087 -3.7938 0.0211651 -1.47437 0.11421 -0.953409 26.7528 0.936805 9.24182 0.237986 5.48896 13.3425 -1.43322 4.26205 -0.276149 2.57867 20.3261 0.560558 5.69102 -0.164844 3.24522 -21.9644 0.733683 -7.42937 0.269454 0.481776 0.246683 -2.51305 -118.682 0.404485 -43.9508 0.126415 2.33976 0.197354 -17.6569 -878.12 -22.7347 -300.454 -7.81921 -7.18513 -7.28572 -105.354 382.815 -23.4222 124.561 -8.64567 -2.54634 -7.53026 39.1089 -252.113 -1020.22 -0.0963329 -0.0891993 -0.593462 0.338361 -0.294082 0.564428 -1.65665 0.0868491 -0.561578 0.0595079 -0.35852 -3.70757 0.0205584 -1.4398 0.111013 -0.930759 25.987 0.910574 8.9775 0.23122 5.33188 12.955 -1.39385 4.13796 -0.268815 2.5035 19.7106 0.544897 5.51598 -0.160336 3.14488 -21.3816 0.71313 -7.23221 0.261905 0.468194 0.239767 -2.44638 -115.782 0.392858 -42.8624 0.122779 2.27425 0.19174 -17.2105 -853.219 -22.0985 -291.937 -7.60048 -6.98204 -7.08186 -102.369 371.85 -22.7802 120.99 -8.40882 -2.48218 -7.32427 37.9847 -245.342 -993.267 -0.147708 -0.138369 -0.923479 0.422542 0.441412 0.342476 -2.54477 0.055009 -0.787592 -0.0423227 -0.472413 -5.77855 0.00776266 -2.18498 -0.147235 -1.31443 40.408 1.46874 13.6823 0.604654 8.04126 16.1576 -0.936657 5.24026 -0.549952 3.73988 -29.5782 0.588711 -10.6371 -0.386416 -6.64922 -32.8641 0.420536 -10.4701 0.164534 -0.432003 0.164243 -3.15846 -180.741 0.106122 -65.6687 0.122067 -3.12904 0.0576406 -25.5245 -1326.37 -35.516 -447.767 -11.7147 -16.2189 -11.1767 -153.197 463.581 -13.0789 152.352 -7.65495 -7.2072 -5.29615 49.3392 -377.21 -1533.93 -0.144067 -0.135656 -0.896588 0.409741 0.430955 0.332265 -2.478 0.0534588 -0.767038 -0.04117 -0.460095 -5.64144 0.00752481 -2.13209 -0.143162 -1.2826 39.2574 1.42767 13.2928 0.587652 7.81218 15.688 -0.91122 5.0877 -0.535077 3.63164 -28.8163 0.572253 -10.3616 -0.375761 -6.4765 -31.9844 0.408666 -10.1905 0.159893 -0.420197 0.15961 -3.07456 -176.205 0.102714 -64.0061 0.118524 -3.04247 0.0558868 -24.8693 -1288.89 -34.5234 -435.116 -11.3873 -15.7638 -10.8643 -148.87 450.3 -12.7269 147.984 -7.44649 -7.01485 -5.15312 47.9223 -367.013 -1493.01 -0.688674 1.82522 0.587832 -5.04204 -5.98012 1.21208 -11.816 -1.37396 -4.27097 -1.18789 -2.88769 76.2959 -1.02576 25.0861 -0.74116 14.9771 -25.4762 -5.45893 -8.46757 -2.12834 -4.95662 -192.73 -2.80452 -65.2966 -3.42409 -42.9501 400.89 -2.1538 130.352 -1.16914 78.5008 -152.386 -12.0708 -53.8293 -4.58831 -10.5376 -4.50511 -20.0141 2387.12 -20.639 788.884 -6.3433 -14.6374 -6.55306 258.51 833.556 121.576 277.93 45.5408 48.4438 42.1462 93.6647 -5528.95 -111.374 -1870.42 -42.1999 -105.025 -42.3171 -641.734 -1747.86 538.912 -0.660524 1.79619 0.548624 -4.88176 -5.84866 1.1914 -11.4098 -1.33535 -4.12607 -1.15436 -2.79151 74.6263 -0.996796 24.5394 -0.720078 14.6512 -24.2672 -5.30322 -8.06414 -2.06574 -4.71689 -186.984 -2.71451 -63.3508 -3.32061 -41.6751 390.905 -2.0924 127.116 -1.13475 76.5518 -147.48 -11.7317 -52.1072 -4.45943 -10.2403 -4.37855 -19.3809 2330.14 -20.0559 770.086 -6.164 -14.2205 -6.36784 252.371 799.416 118.109 266.524 44.2466 47.0219 40.947 89.8177 -5367.79 -108.046 -1815.91 -40.9385 -101.946 -41.0564 -623.035 -1693.5 557.504 0.540725 -1.62361 -1.18587 3.25726 6.80804 -0.915689 9.2929 1.09645 3.46374 1.01241 2.4265 -67.7541 1.0699 -22.0235 0.675966 -12.9722 51.8065 2.40775 16.0156 0.307201 9.62275 124.556 3.14718 43.6123 3.01189 29.168 -455.949 0.143889 -149.584 -1.34323 -90.3919 119.913 9.63029 43.2592 3.6497 8.96079 3.63283 16.6409 -2118.68 21.6421 -694.873 6.74293 13.3704 6.96308 -224.063 -1699.61 -57.0108 -540.369 -17.1792 -10.5453 -19.7827 -163.162 3573.69 97.5276 1235.99 43.2901 83.171 40.482 442.23 1375.79 -991.264 0.522147 -1.58698 -1.14389 3.15877 6.63233 -0.895333 9.00392 1.06579 3.35713 0.984054 2.35276 -66.0469 1.03996 -21.4701 0.656977 -12.647 50.1684 2.33925 15.504 0.297325 9.31498 120.94 3.0549 42.3481 2.92486 28.325 -443.722 0.139308 -145.576 -1.30659 -87.9692 116.315 9.36105 41.9673 3.54767 8.70983 3.53126 16.1479 -2063.43 21.0365 -676.776 6.5542 12.9946 6.7682 -218.242 -1648.02 -55.3916 -523.89 -16.6905 -10.2228 -19.2218 -158.135 3471.37 94.7238 1200.63 42.0512 80.795 39.3228 429.593 1335.25 -976.878 0.339096 -1.54628 -2.60861 -0.420245 1.99643 4.37266 5.86809 0.802037 2.44541 0.836502 1.90146 -64.2612 0.777418 -20.8117 0.86822 -12.2347 114.379 -3.83695 34.7394 -2.66701 19.4224 -15.9281 2.02811 -2.33067 2.3661 0.395159 -133.173 -0.0769755 -39.9572 1.60476 -22.9686 75.8944 7.02596 29.5974 2.89491 7.35684 2.89152 12.8982 -2006.69 15.5838 -656.535 4.69004 17.4161 4.82988 -210.673 -3756.99 74.4079 -1181 24.8685 49.8989 21.4957 -345.529 -455.64 34.0712 -95.4902 26.9146 42.0289 24.635 8.96843 871.749 -2199.53 0.336697 -1.48622 -2.55391 -0.392911 1.91352 4.2612 5.76537 0.780012 2.39776 0.813599 1.86094 -62.1181 0.756113 -20.1141 0.84442 -11.823 111.588 -3.72719 33.9041 -2.59015 18.9617 -15.1856 1.98105 -2.1649 2.30668 0.446709 -128.552 -0.0736841 -38.5392 1.56156 -22.1452 74.3039 6.83297 28.9494 2.8153 7.15535 2.81201 12.5991 -1943.45 15.157 -635.797 4.56172 16.939 4.69773 -203.985 -3661.02 72.272 -1151.01 24.1554 48.4526 20.877 -336.885 -437.237 33.3025 -90.9023 26.2339 40.9822 24.0147 9.3781 851.979 -2112.03 0.100468 0.094968 0.629886 -0.390147 0.261107 -0.570481 1.73118 -0.0670463 0.487961 -0.0276224 0.283666 3.96758 -0.0455818 1.15108 0.0428621 0.615315 -27.5597 0.085845 -9.82601 0.424169 -5.95343 -14.9199 1.48197 -4.70029 0.555853 -2.91062 -17.4527 -0.083473 -5.63181 0.500541 -3.55172 22.3583 -0.541064 6.71143 -0.20667 -0.191676 -0.185102 1.73034 124.114 -0.911597 37.8188 -0.287849 0.935058 -0.318043 10.1681 904.609 0.421034 316.202 -0.396611 -7.24669 -0.335562 115.306 -428.081 23.8819 -138.035 9.40181 7.57375 8.163 -42.4666 256.633 1046.34 0.0980557 0.0932529 0.611385 -0.378439 0.252351 -0.554051 1.68631 -0.0651648 0.475493 -0.0268334 0.276448 3.87651 -0.0442956 1.12551 0.041689 0.60207 -26.7715 0.083619 -9.54544 0.41251 -5.78343 -14.4885 1.44124 -4.564 0.540736 -2.82622 -16.9172 -0.0810877 -5.45843 0.486692 -3.44286 21.7646 -0.525871 6.53423 -0.200868 -0.186167 -0.1799 1.68545 121.063 -0.88586 36.9009 -0.279721 0.909446 -0.309071 9.93014 878.971 0.405759 307.247 -0.386723 -7.0482 -0.327348 112.045 -415.858 23.2271 -134.088 9.14391 7.36969 7.9394 -41.249 249.736 1018.66 0.1639 0.14701 1.1285 -0.376616 -1.27754 -0.242572 2.81859 0.0300492 0.870904 -0.0383391 0.487383 6.10976 -0.191764 2.01089 -0.0609044 1.28904 -49.4136 1.11313 -17.2036 1.18051 -10.2758 -14.4247 -2.97405 -5.07927 -1.4862 -3.43869 85.4723 -2.58748 27.5992 -1.04268 16.1264 36.3781 0.317172 11.5769 0.116415 -0.255125 0.10121 3.48907 190.792 -3.93735 63.0926 -1.22049 -1.20488 -1.33693 20.6975 1622.35 -20.2346 558.017 -7.81442 -22.182 -7.08686 197.791 -414.084 -61.2266 -143.76 -23.933 -31.3966 -21.8746 -51.9475 417.417 1675.22 0.15868 0.141323 1.09877 -0.367602 -1.23943 -0.236779 2.73448 0.0291856 0.844759 -0.0373074 0.47266 5.90649 -0.186459 1.94383 -0.0592433 1.2465 -48.0753 1.08188 -16.7372 1.14742 -9.9973 -14.0513 -2.89217 -4.94739 -1.44544 -3.34886 83.0082 -2.51559 26.8026 -1.0138 15.6604 35.317 0.30811 11.2383 0.113087 -0.248327 0.0983053 3.38639 184.79 -3.82843 61.1056 -1.18673 -1.17205 -1.29994 20.0442 1578.01 -19.6654 542.759 -7.595 -21.5593 -6.88773 192.378 -403.098 -59.5397 -139.94 -23.2734 -30.5345 -21.272 -50.5637 405.381 1626.15 -0.149871 -0.142299 -0.965465 0.453917 0.674532 0.283575 -2.58115 0.00674165 -0.736984 -0.00146515 -0.449592 -5.93722 0.0868377 -2.05506 0.0634769 -1.28119 42.2514 -0.208901 14.4781 -0.505967 8.626 17.3624 -1.30284 5.34787 -0.652398 3.64567 -45.1697 -0.657725 -15.2699 -1.34699 -9.1961 -33.33 0.00434792 -10.086 -0.00112664 -0.0812755 0.0269888 -2.69552 -185.647 1.75237 -63.4957 0.662861 1.26005 0.625238 -22.1803 -1386.94 1.04536 -471.973 2.61188 7.95064 1.26541 -163.989 498.196 -19.722 158.312 -8.75815 -8.91899 -7.57792 47.429 -382.536 -1561.11 -0.145972 -0.138995 -0.937911 0.440685 0.656816 0.275291 -2.51165 0.00654279 -0.717261 -0.00143879 -0.437559 -5.78568 0.0844088 -2.00244 0.0616968 -1.24828 41.0606 -0.203203 14.0702 -0.49199 8.3829 16.8677 -1.26695 5.19518 -0.634492 3.54182 -43.9481 -0.639467 -14.8567 -1.30956 -8.9473 -32.4226 0.00412999 -9.81207 -0.00113163 -0.0791379 0.0262015 -2.62282 -180.766 1.70335 -61.8239 0.644332 1.2247 0.607753 -21.5948 -1348.02 1.01879 -458.729 2.54001 7.73164 1.23099 -159.388 484.113 -19.1801 153.832 -8.51707 -8.67554 -7.36957 46.0838 -372.064 -1518.68 0.0199302 0.0346697 0.0309967 -0.338026 0.0358886 0.326401 0.349718 0.0755207 0.103651 0.0572637 0.055606 1.48371 -0.0917556 0.472456 -0.0862093 0.277955 -1.31388 -1.14008 -0.479225 -1.13387 -0.265391 -12.9011 -1.04357 -4.18838 -0.546603 -2.71757 -2.30207 0.0145673 -1.1212 -0.291268 -0.839638 4.5437 0.657434 1.4086 0.244589 0.502359 0.238902 0.398166 46.7801 -1.89733 15.1402 -0.620048 -1.78034 -0.620397 4.7318 42.6631 25.0571 15.1551 8.57577 24.9091 7.93676 5.70084 -369.913 -23.8228 -121.649 -9.01986 -13.0985 -7.83182 -39.4358 52.3088 264.647 0.0208946 0.0373824 0.0262718 -0.325244 0.0289832 0.319523 0.353061 0.0734824 0.10517 0.0557511 0.0567346 1.51906 -0.0891318 0.484889 -0.0837329 0.285591 -1.19279 -1.10771 -0.437526 -1.10175 -0.240798 -12.4775 -1.01251 -4.05005 -0.530007 -2.62844 -2.04032 0.0144101 -1.02391 -0.282849 -0.776494 4.5298 0.639684 1.40731 0.237987 0.489076 0.232458 0.399982 47.0751 -1.84306 15.2519 -0.602324 -1.72918 -0.602649 4.77832 39.626 24.3457 14.1126 8.33259 24.2035 7.71145 5.3325 -358.384 -23.1212 -117.847 -8.75414 -12.7075 -7.59984 -38.1961 51.8219 262.96 0.00314333 0.00546419 0.00563556 -0.0544396 -9.86402e-05 0.0530594 0.055134 -0.0651116 0.00288714 -0.0934076 0.00254943 0.233716 0.0715524 0.0766704 -0.144511 0.028982 -0.240058 0.654884 -0.0383139 0.811523 -0.0409241 -2.07796 1.52029 -0.38 0.621466 -0.325264 0.0220724 -2.014 -0.0110459 0.0344931 -0.0334815 0.716232 -0.559265 0.106239 -0.209667 -0.80249 -0.221517 -0.054862 7.36755 1.49327 2.43133 0.467428 -3.00872 0.475902 0.79326 7.80822 -14.3129 1.69569 -4.12648 -17.7432 -3.95486 -0.098331 -59.5834 28.4639 -13.958 11.534 11.4641 10.1281 -0.612995 8.245 41.6983 0.00329029 0.00587966 0.00488269 -0.0524037 -0.00100745 0.0519231 0.0556176 -0.0632901 0.0034863 -0.0907959 0.00289143 0.239038 0.0695723 0.0784846 -0.140478 0.0305476 -0.220333 0.636761 -0.0328704 0.789029 -0.0371298 -2.01017 1.4783 -0.366064 0.604387 -0.314129 0.0519669 -1.95792 -0.000538896 0.0335817 -0.0264106 0.71367 -0.543619 0.109131 -0.203801 -0.780052 -0.215321 -0.0513453 7.40896 1.45195 2.44593 0.454494 -2.92475 0.462734 0.798686 7.30545 -13.9168 1.55271 -4.01236 -17.2514 -3.8455 -0.127958 -57.7348 27.6779 -13.5053 11.2154 11.1492 9.84847 -0.573975 8.16506 41.4141 0.00601438 0.016744 -0.0255641 -0.0507449 0.322496 -0.139461 0.107199 0.0190303 0.0372978 0.0191363 0.0209536 0.71928 -0.234237 0.252914 -0.19838 0.154961 1.14264 -0.200682 0.470575 -0.464759 0.366849 -1.92355 1.32863 -0.686703 0.625115 -0.505456 -21.5318 0.0604972 -6.81677 0.0382872 -4.03313 1.3998 0.166103 0.481705 0.0741407 0.167659 0.0735586 0.174268 22.7057 -4.87378 7.84639 -1.56862 -4.12593 -1.62527 2.79795 -37.7699 4.29462 -14.5813 0.956864 10.0852 1.29293 -6.22141 -55.0274 24.8475 -19.2854 10.0678 11.5683 9.61859 -7.06756 16.1551 101.424 0.00668657 0.0183105 -0.0269874 -0.0474668 0.310258 -0.134362 0.111442 0.0185356 0.0386935 0.0186484 0.0218495 0.741616 -0.22768 0.260014 -0.192817 0.159144 1.15757 -0.194741 0.473157 -0.451511 0.366152 -1.83432 1.29278 -0.655553 0.608487 -0.483929 -20.8234 0.0589509 -6.59056 0.0373952 -3.89892 1.42305 0.161781 0.489247 0.0721902 0.163378 0.0716243 0.176546 22.9564 -4.73735 7.92265 -1.52471 -4.01022 -1.57978 2.81858 -37.7413 4.16732 -14.5187 0.927722 9.79764 1.25449 -6.1642 -52.8132 24.1775 -18.5184 9.79584 11.2611 9.35871 -6.79224 16.2409 101.74 -0.10156 -0.143189 -0.5679 1.0852 1.08401 -0.635766 -1.7602 0.130681 -0.569937 0.0811952 -0.336699 -6.03712 -0.0187779 -1.9517 0.057623 -1.12525 24.7804 0.899544 8.46575 0.415878 5.11005 41.4643 -2.93764 13.5245 -1.26245 8.88276 -72.741 -0.506846 -24.0972 0.982753 -14.3236 -22.7769 1.08797 -7.47389 0.390675 0.651748 0.374008 -2.40358 -189.424 -0.449954 -61.9077 -0.124194 1.13636 -0.122428 -19.773 -812.65 -21.749 -275.985 -7.77038 -10.9277 -6.98455 -95.1793 1189.35 -43.7886 392.335 -15.7997 -15.6543 -14.9197 127.506 -261.689 -1216.7 -0.101459 -0.145803 -0.545169 1.04895 1.06444 -0.622029 -1.73468 0.126931 -0.561978 0.078791 -0.332131 -6.00661 -0.0183821 -1.94328 0.0558805 -1.12151 23.9393 0.873356 8.17929 0.403281 4.93698 40.1946 -2.85953 13.1091 -1.22981 8.61137 -71.0716 -0.493187 -23.5452 0.954844 -13.9964 -22.345 1.05672 -7.33391 0.379438 0.632365 0.363235 -2.35983 -187.017 -0.440075 -61.1413 -0.121584 1.10184 -0.119891 -19.5424 -786.718 -21.1185 -267.191 -7.54599 -10.6012 -6.7822 -92.1546 1154.04 -42.6396 380.67 -15.3865 -15.2662 -14.5297 123.703 -256.145 -1193.03 0.100891 0.143364 0.548381 -1.09308 -0.943602 0.608646 1.74947 -0.123268 0.621748 -0.107867 0.393941 6.04894 0.00989387 2.23528 -0.228972 1.43985 -23.921 -1.29654 -7.95958 -0.706317 -4.70096 -41.7621 2.45604 -13.5179 1.034 -8.66379 63.3544 -0.333026 21.9404 -1.06433 13.5369 22.6417 -1.02437 7.90541 -0.36003 -0.881583 -0.353173 2.85766 189.841 0.264992 67.8738 0.0683812 -4.70666 0.0431928 25.7539 784.381 30.3653 261.733 10.2824 17.2201 10.0267 87.1527 -1197.86 34.4869 -393.157 13.2479 11.2234 11.9731 -126.422 260.157 1213.26 0.100988 0.146404 0.525738 -1.05621 -0.928636 0.595923 1.72578 -0.119717 0.612864 -0.104711 0.388094 6.0271 0.00975364 2.22198 -0.222452 1.42916 -23.0938 -1.25923 -7.68387 -0.685571 -4.53725 -40.4765 2.39157 -13.1001 1.00788 -8.3969 61.9694 -0.323285 21.4562 -1.03412 13.2363 22.2268 -0.994823 7.75788 -0.349623 -0.855723 -0.342957 2.80279 187.611 0.260433 67.004 0.0673791 -4.5726 0.0429179 25.3779 759.019 29.4934 253.263 9.98754 16.7171 9.73921 84.3267 -1162.16 33.6013 -381.42 12.9074 10.9617 11.6668 -122.632 254.77 1190.35 -0.0617727 -0.088506 -0.293099 0.785918 -0.512817 0.198015 -1.07349 0.0920512 -0.408975 0.0402012 -0.223341 -3.74768 -0.133138 -1.37414 -0.0849339 -0.921708 12.7638 0.913752 3.80302 0.500736 1.81882 30.0217 -4.45004 10.8599 -2.68415 6.63912 34.1742 0.949222 11.047 0.968447 6.51848 -13.9032 0.769784 -5.0906 0.259544 0.317209 0.283138 -2.02317 -117.755 -2.81084 -41.8738 -0.839925 -1.80993 -0.95649 -15.7112 -418.296 -21.0578 -129.858 -6.69176 -11.8974 -6.91211 -36.5731 861.061 -76.1507 304.467 -25.7332 -45.2002 -25.1791 113.517 -159.807 -748.142 -0.0623683 -0.0916464 -0.279059 0.758905 -0.489547 0.189147 -1.06354 0.0893935 -0.404304 0.0389595 -0.221203 -3.76016 -0.129541 -1.37488 -0.0826886 -0.91948 12.2799 0.887343 3.65398 0.485933 1.74199 29.0879 -4.32929 10.5245 -2.61157 6.4338 32.922 0.922431 10.6389 0.941021 6.27648 -13.6878 0.747535 -5.00669 0.252012 0.307323 0.274949 -1.98652 -116.911 -2.73486 -41.5207 -0.817271 -1.76203 -0.930614 -15.5455 -403.837 -20.4503 -125.299 -6.49862 -11.5473 -6.71299 -35.2359 835.218 -74.0907 295.36 -25.0396 -43.9829 -24.4998 110.142 -156.836 -735.974 -0.025273 -0.023317 -0.187128 0.384863 -0.103968 0.0517073 -0.435684 -0.100536 -0.131897 -0.0867502 -0.0501366 -0.975379 0.10488 -0.244238 0.111254 -0.115563 8.1867 0.429297 2.79744 0.711377 1.68149 14.7229 2.20159 4.88615 1.36494 2.47549 6.95001 -0.0102484 2.20609 -0.029092 1.41434 -5.62774 -0.87441 -1.76761 -0.327803 -0.758283 -0.321526 -0.520383 -30.5246 2.17602 -8.49429 0.706137 2.30793 0.698712 -1.68067 -268.708 -10.0784 -91.2688 -3.60327 -16.1735 -3.06473 -31.5549 422.477 46.5324 140.972 18.7788 29.1345 16.9565 47.0946 -64.6013 -261.705 -0.0247122 -0.023013 -0.181559 0.373837 -0.100521 0.0500618 -0.424786 -0.0977445 -0.12864 -0.0843439 -0.0489924 -0.955423 0.101955 -0.23984 0.108151 -0.113789 7.95097 0.417291 2.71693 0.691528 1.63309 14.3072 2.14014 4.74815 1.32683 2.40534 6.73808 -0.00998653 2.1385 -0.0283119 1.37125 -5.4817 -0.85013 -1.72197 -0.3187 -0.737248 -0.312599 -0.507112 -29.8249 2.11533 -8.30791 0.686444 2.24356 0.679224 -1.65061 -261.058 -9.79661 -88.6709 -3.50258 -15.7223 -2.97904 -30.6572 410.605 45.234 137.01 18.2549 28.3213 16.4833 45.7708 -62.8945 -254.955 -0.0261161 -0.019056 -0.227658 -0.178409 0.243893 0.243973 -0.445669 -0.311744 -0.0859719 -0.0136802 -0.0557542 -0.771258 0.2376 -0.257378 0.359843 -0.170964 9.98997 -2.17693 3.64188 -0.421522 2.24348 -6.80717 11.2626 -2.92684 5.27342 -1.57085 -16.2666 3.16656 -5.58353 3.49362 -3.40009 -5.73716 -2.69245 -1.38023 -0.965246 -0.129495 -0.915719 -0.0997052 -23.868 4.9438 -7.96585 1.55936 7.49034 1.5503 -2.64738 -328.227 46.8067 -116.479 13.9792 8.48482 15.3012 -43.6858 -195.162 213.435 -77.8952 74.1406 99.4951 70.6382 -34.8464 -65.7452 -248.951 -0.0244941 -0.0163583 -0.223599 -0.171455 0.233625 0.238483 -0.425561 -0.303032 -0.0809845 -0.0132519 -0.0526257 -0.704633 0.23103 -0.235139 0.349876 -0.157148 9.76181 -2.11597 3.55726 -0.409456 2.19119 -6.57968 10.9504 -2.83256 5.1275 -1.51918 -15.6975 3.07859 -5.38921 3.39659 -3.28203 -5.51119 -2.61721 -1.31948 -0.938267 -0.125482 -0.890118 -0.0893304 -22.2628 4.8071 -7.43003 1.51625 7.28286 1.50745 -2.46869 -320.184 45.4959 -113.603 13.5876 8.24135 14.8728 -42.5938 -189.003 207.519 -75.482 72.0862 96.7422 68.6809 -33.7929 -63.3448 -238.678 0.00541648 0.00496295 0.0393592 -0.0810661 0.0232362 -0.0129489 0.0934103 0.0330934 0.0289141 0.031458 0.000565361 0.207816 -0.301967 0.0839547 -0.285478 0.0510674 -1.72169 -0.0777411 -0.535103 -0.382482 -0.287557 -3.101 -1.93997 -0.980825 -1.02819 -0.487632 -1.55284 2.02542 -0.802316 1.28494 -0.574454 1.20673 0.286788 0.384494 0.12434 0.273255 0.126322 0.115395 6.5058 -6.29022 2.4756 -2.02299 -5.94643 -2.07507 1.03087 56.5076 1.84502 18.0288 0.494652 8.49792 0.53825 5.49133 -88.9821 -38.0438 -28.767 -15.362 -20.3071 -14.1418 -8.97423 13.853 56.0278 0.00530428 0.0049181 0.038166 -0.0787248 0.0224399 -0.0125327 0.0911426 0.0321741 0.0282212 0.0305847 0.000617479 0.203976 -0.293562 0.0822672 -0.277532 0.0500361 -1.67164 -0.0755615 -0.519494 -0.371824 -0.279119 -3.01307 -1.88593 -0.95298 -0.999544 -0.47372 -1.50462 1.96907 -0.778315 1.24919 -0.557461 1.17601 0.278822 0.374756 0.120885 0.265669 0.122813 0.112511 6.36526 -6.11515 2.42023 -1.96668 -5.78092 -2.01732 1.0067 54.8883 1.79332 17.5114 0.480772 8.26114 0.52316 5.33321 -86.4748 -36.9842 -27.956 -14.9342 -19.7413 -13.748 -8.72091 13.4921 54.6127 +13 0.00646201 0.0169751 -0.0256967 -0.132485 0.764814 -0.358866 0.110978 0.00015547 0.0370684 0.0178626 0.0170105 0.757152 -0.0803511 0.250418 0.00956893 0.122346 1.16726 -0.475919 0.355608 -0.828932 0.254012 -4.76318 0.750434 -1.61764 -0.366738 -1.09072 -53.6741 -0.0415587 -17.7639 0.0983503 -10.7822 1.39288 0.00140067 0.465093 0.00130487 0.148859 0.00127559 0.156248 24.6881 -1.72412 8.18806 -0.578808 0.215041 -0.578016 2.70663 -39.0777 10.4985 -12.2899 3.54655 18.2948 3.39288 -3.63425 -128.794 12.9391 -43.5078 4.55016 -7.22802 4.34147 -14.8716 15.4421 104.791 0.00728127 0.0190986 -0.0276594 -0.126656 0.739503 -0.34749 0.116161 0.000153195 0.0387973 0.0173921 0.0181987 0.791928 -0.0781301 0.26207 0.00936856 0.130126 1.1942 -0.462659 0.365532 -0.805876 0.258876 -4.59263 0.730317 -1.55993 -0.356076 -1.05271 -52.0463 -0.0401969 -17.2247 0.09612 -10.4551 1.42261 0.00137867 0.475005 0.00127445 0.144937 0.0012465 0.159535 25.2025 -1.67646 8.36079 -0.56281 0.210475 -0.562039 2.76492 -39.3089 10.206 -12.3877 3.44775 17.786 3.29834 -3.67993 -124.536 12.5927 -42.0719 4.42821 -7.01881 4.22517 -14.3824 15.5794 105.704 0.0127452 0.0233792 0.0133557 -0.197525 0.0180879 0.20697 0.215449 0.0165873 0.0746713 0.0375666 0.0419069 1.03639 0.00083376 0.361754 0.131741 0.212099 -0.556644 -0.412381 -0.226368 -0.605167 -0.0829289 -7.10832 -0.801665 -2.32746 -0.818373 -1.44591 -1.18429 2.8728 -1.08916 1.98491 -0.833358 2.69045 0.137293 0.920736 0.0442554 0.312827 0.0490955 0.323066 33.7269 0.0193978 11.5933 0.00558861 2.84166 0.026231 4.09868 18.0959 9.14023 6.93742 3.12819 13.4133 2.95195 2.90807 -192.267 -15.3786 -63.3858 -5.0466 -15.6809 -4.85973 -20.6764 29.7532 172.311 0.0135412 0.0257155 0.00991597 -0.189577 0.0127119 0.202981 0.218993 0.0161326 0.0757772 0.0365565 0.0426581 1.07183 0.000819133 0.373125 0.128184 0.219081 -0.473331 -0.400849 -0.197447 -0.588244 -0.0670011 -6.86725 -0.778937 -2.24822 -0.795184 -1.39693 -0.98026 2.7939 -1.00186 1.93078 -0.775853 2.69466 0.133529 0.921509 0.0430425 0.304414 0.0477499 0.322897 34.1717 0.0190425 11.732 0.00549432 2.76493 0.0255681 4.13857 16.0931 8.88464 6.24431 3.04075 13.0382 2.86939 2.66025 -186.154 -14.9433 -61.3667 -4.90365 -15.2373 -4.72203 -20.0153 29.5808 171.934 -0.000736274 -0.00134637 -0.000848234 0.0115408 -0.000554292 -0.0120904 -0.0124486 -0.015091 -0.00338012 0.0102498 -0.00343445 -0.0597062 -0.0255686 -0.0143614 0.0981544 -0.0200075 0.0355336 0.398863 0.00918077 0.125829 0.0144582 0.415322 0.388614 0.205995 -0.234818 0.181736 0.0338914 4.63175 -0.0398946 3.18434 0.0388729 -0.155463 -0.124719 -0.0454819 -0.0434609 0.0845627 -0.0429628 -0.0108266 -1.94323 -0.54907 -0.528849 -0.182015 2.10672 -0.190247 -0.0959932 -1.15728 -8.8275 -0.326951 -2.82531 -2.78588 -2.95732 -0.0706307 11.2337 7.0681 4.96723 2.62604 -4.18578 2.4951 2.45032 -1.71929 -9.94515 -0.000782827 -0.00148294 -0.000645879 0.0110768 -0.000254812 -0.0118571 -0.012658 -0.0146753 -0.00347131 0.009966 -0.00345087 -0.06179 -0.0248646 -0.015209 0.0954459 -0.0202036 0.0305938 0.387864 0.00760609 0.122348 0.0132649 0.401244 0.37787 0.199439 -0.228386 0.176196 0.0229708 4.50413 -0.0421336 3.09658 0.0357891 -0.155744 -0.121284 -0.0457519 -0.0422639 0.082221 -0.0417796 -0.0110371 -1.96975 -0.533953 -0.540973 -0.177004 2.04859 -0.185009 -0.102253 -1.03775 -8.58408 -0.288694 -2.7474 -2.70881 -2.87577 -0.0589135 10.8767 6.87269 4.81448 2.55347 -4.07114 2.42614 2.37749 -1.70964 -9.92578 0.105998 0.14298 0.610099 -1.01519 -0.884345 0.426849 1.76546 -0.00649566 0.577757 -0.0259098 0.352326 6.23167 0.0824386 2.02829 0.0284231 1.23304 -26.9046 -0.391022 -9.03813 -0.377449 -5.34726 -36.5867 1.97973 -12.217 0.541461 -7.85 62.3959 2.22981 21.011 -1.15463 12.5153 21.9399 -0.0518868 7.22729 -0.0155757 -0.194803 -0.0223893 2.35183 201.686 1.77889 66.1855 0.582304 0.687459 0.554326 21.3761 891.993 9.39819 298.988 3.35282 9.44747 3.04178 100.677 -990.084 31.0606 -330.696 10.0565 5.09405 10.5743 -110.685 242.047 1245.7 0.106325 0.147477 0.584596 -0.980131 -0.873787 0.419936 1.74365 -0.00631017 0.570793 -0.0251255 0.348013 6.24112 0.080191 2.03281 0.027846 1.23537 -25.971 -0.379766 -8.72492 -0.36634 -5.16132 -35.4507 1.92701 -11.8376 0.528362 -7.60782 61.162 2.16909 20.5943 -1.12126 12.2682 21.5572 -0.0504033 7.10216 -0.0151285 -0.188854 -0.0217527 2.31175 200.019 1.73039 65.6588 0.56643 0.672941 0.539224 21.2197 863.16 9.12857 289.33 3.2569 9.17147 2.9545 97.4284 -960.496 30.2376 -320.813 9.79056 4.98652 10.2938 -107.377 237.211 1223.75 -0.106913 -0.143646 -0.623673 1.0143 0.971745 -0.449049 -1.78028 0.00484608 -0.610684 0.0729971 -0.375003 -6.25828 -0.079242 -2.1524 0.236683 -1.31316 27.5075 0.509474 9.38245 0.484776 5.54546 36.556 -1.50757 12.4075 -0.228878 7.80694 -68.5328 -0.442076 -22.4516 1.87462 -13.5435 -22.1224 0.0382407 -7.51941 0.0123478 0.583758 0.0132551 -2.59909 -202.522 -1.71029 -68.9383 -0.581256 5.00433 -0.553753 -23.9182 -912.028 -12.0363 -308.841 -4.05589 -11.8473 -3.99798 -106.147 989.266 -22.5411 334.047 -7.3912 0.544817 -7.93074 114.183 -244.051 -1254.21 -0.107143 -0.14794 -0.597986 0.979422 0.958477 -0.441419 -1.75748 0.00470618 -0.602617 0.0709171 -0.369948 -6.26303 -0.0770819 -2.15218 0.229961 -1.31249 26.5615 0.494965 9.06115 0.470726 5.35491 35.4237 -1.46781 12.0239 -0.22435 7.56652 -67.1193 -0.430587 -21.9917 1.82145 -13.266 -21.7297 0.0371343 -7.38461 0.01199 0.567106 0.0128706 -2.55166 -200.746 -1.66367 -68.3074 -0.565408 4.86214 -0.538662 -23.6823 -882.737 -11.6942 -298.943 -3.94068 -11.5055 -3.88443 -102.759 959.751 -21.9521 324.088 -7.19842 0.49771 -7.72279 110.784 -239.119 -1231.76 -0.0772156 -0.105443 -0.401816 0.834156 -0.250636 0.12636 -1.28841 0.0129066 -0.406817 0.0242198 -0.212413 -4.61061 -0.0470317 -1.42891 0.0311882 -0.71619 17.696 0.523369 5.64827 0.516178 3.21191 30.0572 -3.20315 10.3442 -1.25038 6.3571 17.3927 -1.44826 6.45847 -0.739272 4.1958 -16.021 0.105346 -5.15509 0.0350757 0.186029 0.0392055 -1.59254 -149.38 -1.01639 -47.4806 -0.345407 0.612355 -0.317659 -14.2771 -586.428 -12.0712 -190.007 -4.07631 -12.1418 -4.10802 -59.715 813.34 -53.9805 277.213 -17.0185 -18.7271 -18.1723 96.3369 -176.801 -914.457 -0.0780118 -0.110134 -0.382916 0.804788 -0.231299 0.118514 -1.27707 0.0125451 -0.403671 0.0234891 -0.211418 -4.64669 -0.0457572 -1.44393 0.0301435 -0.729146 17.0352 0.508514 5.43484 0.501317 3.08864 29.1138 -3.11654 10.0207 -1.21757 6.15863 16.4767 -1.409 6.13453 -0.72031 3.99216 -15.7793 0.102395 -5.07969 0.0340931 0.18038 0.0381076 -1.57092 -148.766 -0.988842 -47.3402 -0.336043 0.591503 -0.30906 -14.2732 -566.438 -11.729 -183.493 -3.96081 -11.7931 -3.99171 -57.6424 788.851 -52.5228 268.88 -16.5596 -18.2407 -17.6814 93.4497 -173.58 -900.401 0.00154428 0.00400057 -0.0176854 -0.0434016 0.329656 -0.147853 0.0270098 0.000214847 0.00774637 -0.0183569 0.00292029 0.181833 0.0715608 0.0574536 -0.0229057 0.0341424 0.793397 0.480233 0.269358 0.83095 0.211251 -1.55984 -0.873523 -0.527172 0.471202 -0.441345 -23.1407 0.509403 -8.25234 -0.350915 -5.32346 0.340944 0.00180411 0.103304 0.000103513 -0.151385 -0.000565336 0.0277016 5.96398 1.53675 1.92043 0.511549 -0.489467 0.511773 0.595693 -26.454 -10.6496 -8.92955 -3.4883 -18.4212 -3.4435 -3.06339 -42.1722 -15.9673 -14.1998 -5.50561 8.30694 -5.42558 -4.82604 3.79043 25.5542 0.00185671 0.00481267 -0.0181488 -0.0414305 0.319065 -0.14325 0.0291991 0.000209643 0.00851181 -0.0178434 0.00342957 0.196626 0.0695919 0.0624739 -0.0222521 0.0371706 0.792574 0.467055 0.268956 0.808135 0.209652 -1.50286 -0.849258 -0.507971 0.458419 -0.426354 -22.4501 0.495445 -8.00726 -0.341077 -5.1661 0.355791 0.00176031 0.108547 0.000102629 -0.147151 -0.000547604 0.0296406 6.22486 1.49447 2.0093 0.497474 -0.475498 0.497692 0.626571 -26.1907 -10.3574 -8.83888 -3.39258 -17.9154 -3.34901 -3.03088 -40.7576 -15.5238 -13.7241 -5.35272 8.08167 -5.27493 -4.6648 3.88631 26.2024 0.00400164 0.0116831 -0.060794 -0.128114 1.08887 -0.512881 0.0707058 0.00858951 0.028559 0.0412485 0.0213763 0.532545 0.00251827 0.202068 0.198979 0.14945 2.72343 -0.312623 0.836137 -0.551883 0.499958 -4.60351 1.16364 -1.42791 0.162184 -0.973476 -76.4411 0.572414 -25.3125 1.31711 -15.7655 0.89531 0.0710563 0.339788 0.0229244 0.341679 0.0258116 0.140607 17.4826 0.0548585 6.35537 0.0193966 4.27916 0.0306624 2.46855 -90.7641 6.84152 -28.6799 2.29614 12.1002 2.19157 -8.50955 -124.454 20.4189 -39.5958 6.48452 2.34054 6.82153 -11.9609 9.9687 71.0685 0.00498212 0.0141952 -0.0620399 -0.122202 1.05424 -0.497123 0.0777711 0.00835506 0.0307799 0.0401358 0.0225995 0.578722 0.00245683 0.21679 0.193566 0.157528 2.71303 -0.303847 0.834671 -0.53644 0.499156 -4.43368 1.13219 -1.3742 0.158326 -0.937954 -74.1722 0.55688 -24.5606 1.28135 -15.2983 0.945127 0.0691168 0.355282 0.0222988 0.332462 0.0251071 0.145036 18.3074 0.0535175 6.61591 0.018919 4.16275 0.0298745 2.54585 -89.6939 6.64944 -28.3671 2.23169 11.7616 2.13002 -8.43456 -120.249 19.8673 -38.2454 6.3096 2.28708 6.63721 -11.5445 10.3096 73.2658 -0.00310533 -0.0083868 0.0396477 0.091375 -0.727101 0.332565 -0.0545246 -0.00809807 -0.0148213 0.00579453 -0.00912572 -0.381763 -0.0168799 -0.11065 0.0651855 -0.0650224 -1.77772 0.327202 -0.655748 0.116165 -0.375857 3.28364 -0.43752 1.15522 -0.977614 0.729441 51.0413 1.24584 16.6906 1.17861 10.4002 -0.689087 -0.0669775 -0.202069 -0.0231938 0.0472574 -0.0228866 -0.0487928 -12.5273 -0.362993 -3.81974 -0.121071 1.39468 -0.125708 -1.03451 59.2636 -7.1907 21.1599 -2.25967 -2.49711 -2.40826 7.97655 88.7743 -7.4794 30.7118 -2.80224 -17.2286 -2.65783 10.9779 -7.66537 -52.682 -0.00378408 -0.0101416 0.0406021 0.087188 -0.703819 0.322261 -0.0593384 -0.0078765 -0.0165205 0.0056183 -0.0101441 -0.413884 -0.0164204 -0.121819 0.0633411 -0.0717764 -1.77403 0.318073 -0.652796 0.112797 -0.374592 3.16304 -0.425894 1.11332 -0.951108 0.703247 49.5209 1.21135 16.1926 1.14577 10.0907 -0.722295 -0.065145 -0.213918 -0.022559 0.0458184 -0.0222607 -0.0532666 -13.0977 -0.353112 -4.01977 -0.117775 1.35521 -0.122285 -1.10783 58.6332 -6.99007 20.9114 -2.19658 -2.42462 -2.34109 7.86853 85.7844 -7.28106 29.6839 -2.72764 -16.7617 -2.58714 10.6145 -7.88549 -54.1422 -0.100536 -0.101017 -0.620315 0.458625 -0.211274 0.48998 -1.66651 0.00531412 -0.542473 -0.0290089 -0.324401 -4.37111 -0.0492117 -1.42218 -0.169326 -0.863562 27.419 -0.211181 9.26847 -0.392229 5.51887 16.5343 -1.22257 5.58628 -1.38428 3.44378 14.7589 -1.55911 3.8352 -1.2064 2.33837 -20.6775 0.0422313 -6.78731 0.0113192 -0.257856 0.0186228 -2.19515 -141.135 -1.06279 -46.3018 -0.339054 -3.68936 -0.328093 -14.9548 -909.757 3.91214 -306.214 1.23568 7.56142 1.5062 -104.029 447.493 -19.9551 150.642 -6.56102 -22.8725 -6.74061 51.1945 -227.94 -1069.03 -0.098941 -0.101286 -0.60008 0.443424 -0.200459 0.474727 -1.6303 0.00516535 -0.530766 -0.0282351 -0.317414 -4.3162 -0.0478644 -1.40485 -0.164735 -0.852901 26.594 -0.205538 8.9899 -0.381679 5.35285 16.0325 -1.18955 5.4169 -1.3468 3.33953 14.1768 -1.51641 3.67088 -1.17373 2.23858 -20.188 0.0410483 -6.62708 0.0110008 -0.250963 0.0181026 -2.14361 -138.653 -1.03369 -45.4952 -0.329774 -3.58931 -0.319115 -14.6992 -883.152 3.80822 -297.264 1.20292 7.35878 1.46596 -100.991 434.328 -19.4172 146.213 -6.38427 -22.2542 -6.5588 49.6904 -222.323 -1044.05 -0.160661 -0.14843 -1.1346 0.422154 1.51237 0.151272 -2.6548 0.0056727 -0.903506 0.0469187 -0.542484 -6.37067 0.0428004 -2.24648 0.193757 -1.38069 50.2192 -0.942023 17.0563 -0.899533 10.2713 15.2433 1.40822 4.80883 0.76159 3.02343 -106.277 -3.23959 -35.067 -1.34194 -20.7485 -32.9055 0.0442051 -11.1259 0.0103276 0.358915 0.0129724 -3.81547 -205.143 0.910056 -71.0277 0.302634 4.08243 0.295413 -25.4416 -1667.01 19.4503 -562.882 6.44496 17.855 6.64759 -192.489 412.769 27.3727 132.792 9.12497 15.7016 9.06573 41.1249 -362.547 -1658.69 -0.156121 -0.144045 -1.10364 0.410772 1.47022 0.147274 -2.58072 0.00551665 -0.8783 0.0456285 -0.527349 -6.18881 0.0416221 -2.18247 0.188426 -1.34138 48.8424 -0.916053 16.5887 -0.874726 9.98964 14.8279 1.36948 4.67785 0.740672 2.94104 -103.332 -3.15031 -34.0952 -1.30492 -20.1734 -31.9911 0.0429891 -10.8168 0.0100437 0.349047 0.0126157 -3.70949 -199.355 0.885002 -69.0254 0.294303 3.97011 0.28728 -24.7255 -1621.24 18.9141 -547.424 6.26728 17.3625 6.46433 -187.203 401.478 26.6197 129.161 8.87396 15.2701 8.81634 40.001 -352.495 -1612.56 -0.136767 -0.138804 -0.8554 0.54067 0.449444 0.244331 -2.26623 0.0163464 -0.703872 0.0159584 -0.393654 -6.00004 0.0432974 -1.85575 0.0808635 -0.987079 37.8169 -0.17218 12.5046 -0.309588 7.47 19.4919 -0.871576 6.30578 -0.564298 4.13273 -31.6918 -2.38745 -11.3765 -1.6019 -6.72408 -28.1151 0.132793 -8.9492 0.040811 0.107219 0.0490534 -2.7031 -193.664 0.921186 -61.4644 0.305257 1.6625 0.29259 -18.4269 -1254.83 2.76022 -416.195 1.04219 5.30828 1.07527 -137.437 527.537 -13.2409 172.538 -4.82845 -7.6922 -4.0304 55.393 -309.91 -1457.17 -0.134395 -0.138608 -0.828093 0.522724 0.442999 0.235515 -2.21533 0.0158932 -0.68833 0.0154885 -0.385129 -5.91264 0.0420944 -1.8306 0.0785471 -0.975497 36.6923 -0.167644 12.1325 -0.301365 7.24759 18.8999 -0.848345 6.11365 -0.549533 4.00773 -31.0273 -2.32197 -11.1328 -1.55844 -6.58088 -27.4358 0.129111 -8.73447 0.0396789 0.104015 0.0476934 -2.63926 -190.002 0.895588 -60.3287 0.296774 1.6148 0.284456 -18.1053 -1218.43 2.68878 -404.118 1.015 5.16879 1.04714 -133.446 512.01 -12.8902 167.452 -4.70019 -7.49439 -3.92399 53.7556 -302.16 -1422.34 -0.00166405 -0.000629166 -0.0119984 0.00893639 -0.0118525 0.0122312 -0.0274602 6.57722e-05 -0.00122706 0.0770593 0.00598902 -0.026734 -0.137345 0.0138551 0.143209 0.0416947 0.531333 -0.00311588 0.175524 -0.38186 0.0902147 0.322832 -1.30789 0.313753 -0.553466 0.418374 0.833732 -0.625501 0.19608 0.211383 0.0941666 -0.340208 0.000515916 -0.0479433 0.00173094 0.636492 0.00405788 0.0291613 -0.857965 -2.94897 0.2028 -0.98579 3.07451 -0.986859 0.39879 -17.6404 0.0541749 -5.84719 0.173712 8.4286 0.0839548 -1.92495 8.74324 -23.5681 6.63808 -8.70017 -9.94952 -8.14553 4.70328 -3.74751 -14.4655 -0.00160818 -0.000585774 -0.0116947 0.0087121 -0.0115686 0.0119092 -0.0266208 6.39803e-05 -0.0011656 0.0749365 0.00584068 -0.025438 -0.133561 0.01366 0.139264 0.0406581 0.517289 -0.00302854 0.170887 -0.371338 0.0878486 0.314333 -1.27185 0.305241 -0.538212 0.406928 0.812261 -0.608266 0.191179 0.205564 0.0918743 -0.33015 0.000501869 -0.0463939 0.00168331 0.618958 0.00394614 0.0284342 -0.822315 -2.86772 0.201219 -0.95863 2.98982 -0.95967 0.38914 -17.1676 0.0526493 -5.69049 0.168915 8.19634 0.081631 -1.87338 8.50949 -22.9187 6.45759 -8.46044 -9.67531 -7.92108 4.5745 -3.63861 -14.0288 -0.00525821 -0.00199274 -0.0379008 0.0282253 -0.0374006 0.0385982 -0.0867623 -0.0271089 -0.0359883 -0.0923437 0.000733085 -0.0846167 -0.00239156 -0.0391888 -0.283536 0.0513574 1.67845 -0.032499 0.535117 0.212107 0.385668 1.0197 1.86561 0.52564 1.24521 0.461329 2.63099 -1.14602 1.0909 -1.66666 0.980769 -1.07487 -0.224105 -0.416824 -0.0736075 -0.764034 -0.0816128 -0.178407 -2.71495 -0.0514663 -1.1409 -0.0161557 -6.08882 -0.0395308 -0.537744 -55.7258 0.672498 -18.0429 0.108608 -4.76238 0.180084 -5.6652 27.6167 33.8078 12.5663 11.9486 22.6087 11.6438 6.35093 -11.8399 -45.7109 -0.00507956 -0.00185006 -0.0369471 0.0275215 -0.0365138 0.0375852 -0.0840928 -0.026362 -0.0349037 -0.0897988 0.000769012 -0.0804009 -0.00232542 -0.0374807 -0.275722 0.0503202 1.63421 -0.0315986 0.521042 0.206271 0.375445 0.992935 1.81423 0.511603 1.21092 0.448889 2.56356 -1.11444 1.06253 -1.62073 0.954765 -1.04295 -0.21793 -0.404571 -0.0715794 -0.742978 -0.0793641 -0.173234 -2.59969 -0.0500431 -1.09598 -0.0157088 -5.92103 -0.0384399 -0.518428 -54.2349 0.653859 -17.5606 0.105579 -4.63134 0.175086 -5.51406 26.8799 32.8768 12.2282 11.6196 21.9861 11.3231 6.17865 -11.4946 -44.3228 -0.219043 -0.043621 -1.6081 -1.88361 0.876411 2.08711 -3.58707 -0.0857456 -1.2359 -0.115792 -0.724377 -1.64963 -0.071839 -0.548403 -0.209501 -0.328438 71.4098 -1.85531 22.7181 -1.42433 13.5708 -67.8461 0.884034 -23.2832 -0.223701 -13.677 -60.9936 -3.71389 -20.9991 -2.78048 -12.1479 -44.3264 -0.712147 -15.1131 -0.24747 -0.995432 -0.254711 -5.26443 -50.7289 -1.54445 -16.8797 -0.510201 -4.51561 -0.546613 -5.60659 -2373 39.0653 -767.281 12.5674 28.5934 11.9854 -240.171 -1835.66 7.29068 -624.464 4.44875 -12.7122 4.46842 -216.467 -487.643 -1751.04 -0.205104 -0.0218828 -1.58496 -1.81445 0.818656 2.04141 -3.42292 -0.0833673 -1.18006 -0.112431 -0.691289 -1.16324 -0.0698023 -0.386267 -0.203228 -0.231019 69.9108 -1.80302 22.2485 -1.38336 13.291 -65.6652 0.864101 -22.5375 -0.213113 -13.2371 -58.1322 -3.60985 -20.0258 -2.70008 -11.5752 -42.5655 -0.692396 -14.5166 -0.240609 -0.96659 -0.247646 -5.05923 -39.8639 -1.50067 -13.2578 -0.495733 -4.38044 -0.531141 -4.39917 -2317.99 37.963 -749.601 12.2125 27.7674 11.6467 -234.71 -1779.46 7.16964 -605.379 4.35318 -12.2821 4.37155 -209.873 -469.748 -1672.69 0.220407 0.0978107 1.49051 0.408827 -1.06939 -0.974452 3.62895 0.0549103 1.18294 0.0113135 0.743662 4.10722 0.0982595 1.33197 -0.0636917 0.884837 -66.0666 0.58147 -22.2378 0.483256 -13.1308 14.6942 -1.25056 4.84759 -0.934369 2.81589 74.9055 0.563556 24.3997 0.129778 14.2311 44.9255 0.457397 14.7598 0.152555 0.132721 0.152883 4.77871 131.281 2.11535 42.9683 0.693621 -1.31853 0.718463 13.8054 2194.11 -11.0284 736.411 -3.81934 -7.99197 -4.18589 248.79 397.287 -20.7013 131.63 -8.46215 -14.9922 -6.99337 43.4197 494.684 1947.09 0.211047 0.0865752 1.45824 0.390383 -1.02595 -0.952513 3.50181 0.0533908 1.14128 0.0109305 0.717712 3.81069 0.0955285 1.23412 -0.0621454 0.823707 -64.4412 0.564961 -21.6901 0.469223 -12.8081 14.1598 -1.21794 4.67072 -0.910467 2.71209 72.3507 0.547315 23.5633 0.124623 13.74 43.4634 0.444741 14.2783 0.148334 0.128475 0.148651 4.62203 123.727 2.05656 40.4717 0.67434 -1.28668 0.698497 12.9872 2137.97 -10.7137 717.561 -3.71053 -7.75588 -4.06704 242.416 384.002 -20.1642 127.222 -8.24024 -14.6124 -6.81161 41.9615 479.2 1880.92 0.16318 0.088692 0.999461 0.0806046 0.120556 -0.903124 2.69329 0.0209079 0.915794 0.0601758 0.556336 3.78411 0.0787686 1.36225 0.124509 0.828814 -44.2608 -0.347197 -14.9901 0.0491894 -8.88003 2.89275 1.68015 0.832401 1.56546 0.25232 -8.5381 -0.648893 -2.29723 -0.00236629 -1.51378 33.3695 0.175483 11.2762 0.057484 0.526457 0.0624899 3.85593 121.61 1.69651 42.7071 0.580921 2.71923 0.576898 15.6629 1469.48 8.91423 495.243 2.74672 0.720124 2.54804 168.687 78.1717 30.6975 23.6992 9.246 28.6274 10.3261 6.39084 367.588 1498.35 0.157818 0.0839972 0.974245 0.0764911 0.12092 -0.879536 2.61193 0.0203301 0.888174 0.0584991 0.539569 3.63152 0.0765922 1.3086 0.121024 0.796292 -43.0928 -0.33776 -14.5943 0.0476447 -8.64568 2.77889 1.63337 0.79805 1.52184 0.238456 -8.43234 -0.631204 -2.27722 -0.00271754 -1.49817 32.391 0.170634 10.9458 0.0558955 0.511797 0.060763 3.7431 117.222 1.64963 41.1844 0.564871 2.64313 0.560959 15.1159 1430.13 8.6715 481.978 2.67199 0.704478 2.47877 164.167 75.4012 29.843 22.8402 8.98831 27.83 10.0388 6.14571 356.972 1453.77 -0.151152 -0.0817187 -0.924188 -0.0601819 -0.249357 0.914928 -2.49489 -0.0191852 -0.783644 -0.0874216 -0.456368 -3.48731 -0.0553107 -1.05137 -0.256304 -0.500382 40.9266 0.295468 13.6367 0.0237754 7.99294 -2.1573 -0.457697 -1.02846 -0.614801 -0.576032 17.5828 0.125631 6.2089 -0.120059 4.12772 -30.9119 -0.161047 -9.91116 -0.0495473 -0.749458 -0.0506194 -3.04045 -112.08 -1.19243 -34.9792 -0.408049 -5.54542 -0.421816 -10.0615 -1358.77 -7.67675 -452.971 -2.24421 -2.1985 -2.16949 -151.062 -58.2746 -8.5364 -25.0258 -3.29525 -11.3726 -3.12197 -12.0281 -340.519 -1386.8 -0.146215 -0.0774594 -0.900796 -0.0568358 -0.245773 0.890875 -2.41977 -0.018655 -0.759923 -0.0849963 -0.442511 -3.34812 -0.0537813 -1.00803 -0.249194 -0.477956 39.8448 0.287442 13.2763 0.0232894 7.78192 -2.0674 -0.444654 -0.989945 -0.59743 -0.553996 17.2139 0.122338 6.07643 -0.11638 4.03727 -30.0075 -0.156598 -9.62049 -0.0481779 -0.728671 -0.0492201 -2.95081 -108.066 -1.15946 -33.7069 -0.396767 -5.39158 -0.410154 -9.68137 -1322.35 -7.46779 -440.829 -2.18323 -2.14167 -2.11055 -147.014 -56.119 -8.29341 -24.1525 -3.20183 -11.0515 -3.03339 -11.6351 -330.701 -1345.65 -0.000559067 -0.000973303 -0.00093036 0.00951961 -0.000215494 -0.00937894 -0.00943889 -0.000256128 -0.00453109 -0.0327167 -0.00185424 -0.0431394 0.110253 -0.0218313 -0.0560403 -0.0148565 0.0397491 0.561558 0.00827617 0.963914 -0.0319141 0.342738 0.755975 0.0247037 1.0908 -0.0183505 0.0115455 1.60429 0.179529 1.01603 0.148561 -0.117822 -0.00212625 -0.0507318 -0.00175501 -0.270463 -0.00268902 -0.0250081 -1.4038 2.36718 -0.627975 0.789943 -1.20379 0.790645 -0.317882 -1.30364 -12.428 -0.324642 -4.15758 -21.3323 -4.02236 -0.0306858 9.27184 13.6903 1.47687 4.92423 19.7345 4.69207 -0.583949 -1.30271 -7.38902 -0.000591174 -0.00106993 -0.000777501 0.00915356 -7.53565e-06 -0.00919148 -0.00957145 -0.000249167 -0.00453727 -0.0318163 -0.00188209 -0.0446013 0.107215 -0.0221136 -0.0544994 -0.0149784 0.0358386 0.54608 0.00710863 0.937347 -0.0315999 0.331422 0.735121 0.0233971 1.06072 -0.018224 0.00412859 1.56008 0.17221 0.988012 0.143038 -0.11782 -0.00206846 -0.0504167 -0.00170692 -0.26302 -0.00261523 -0.0246807 -1.42203 2.30196 -0.629649 0.768177 -1.17069 0.76886 -0.315453 -1.20542 -12.0854 -0.294907 -4.04299 -20.7444 -3.91149 -0.0228948 8.98258 13.3126 1.42488 4.7884 19.1903 4.56265 -0.571647 -1.29363 -7.36644 -0.00657065 -0.018324 0.0286356 0.0533242 -0.353191 0.153399 -0.112432 -0.0123806 -0.0419269 -0.0525159 -0.029676 -0.812773 -0.00112454 -0.28982 -0.238652 -0.199354 -1.29489 0.389103 -0.378511 0.667335 -0.228559 1.90686 -1.4372 0.598964 -0.367113 0.425082 24.7522 0.0734304 8.13352 -0.160326 4.9151 -1.40949 -0.102426 -0.506776 -0.0329726 -0.435233 -0.0367925 -0.193353 -26.4547 -0.025319 -9.22491 -0.00894088 -5.13435 -0.023905 -3.34475 43.2869 -8.57382 13.2589 -2.89054 -14.7137 -2.74577 3.63809 51.4674 -25.7019 16.5086 -8.35815 -6.38494 -8.63064 5.07684 -15.6174 -109.103 -0.00730544 -0.0201987 0.0302991 0.0498545 -0.339566 0.147805 -0.116902 -0.0120414 -0.0432972 -0.0510889 -0.0303799 -0.841471 -0.00110022 -0.298871 -0.232136 -0.204101 -1.31348 0.378246 -0.386194 0.648749 -0.233154 1.81821 -1.39812 0.570394 -0.357511 0.406065 23.9334 0.0712082 7.8637 -0.156349 4.7521 -1.4332 -0.0996191 -0.513683 -0.0320692 -0.423407 -0.0357844 -0.194997 -26.8228 -0.0247645 -9.33654 -0.0087422 -4.99414 -0.0232942 -3.3746 43.2953 -8.33459 13.2944 -2.80991 -14.3039 -2.66914 3.67174 49.3976 -25.0031 15.836 -8.13101 -6.21829 -8.3959 4.86398 -15.7039 -109.586 -0.0171516 -0.0299161 -0.0252342 0.286417 -0.0290671 -0.281174 -0.28974 -0.0147422 -0.0950382 0.00406143 -0.0527103 -1.327 -0.0246499 -0.434729 0.0757859 -0.237 1.07186 0.387652 0.291775 0.141112 0.117705 10.3106 0.334891 3.5073 -0.267002 2.14417 1.92938 4.72996 0.547337 1.87793 0.355991 -3.61737 -0.122122 -1.19349 -0.0421346 0.03035 -0.0426823 -0.389176 -43.1925 -0.531176 -14.2358 -0.177715 1.61049 -0.184107 -4.63488 -35.0817 -8.60703 -10.2484 -2.73259 -3.16464 -2.88453 -2.47077 278.914 7.36175 94.3217 2.3438 -3.50236 2.38017 32.3287 -39.9995 -227.08 -0.0181759 -0.0329813 -0.0205304 0.275256 -0.0219011 -0.275662 -0.294127 -0.0143391 -0.0965477 0.00391705 -0.053745 -1.37395 -0.0239817 -0.450597 0.073603 -0.247207 0.953622 0.376749 0.254135 0.136896 0.0966581 9.96752 0.324827 3.39095 -0.260484 2.07315 1.65256 4.59932 0.457497 1.82547 0.301103 -3.61993 -0.118783 -1.19472 -0.0409821 0.0292453 -0.0415155 -0.389849 -43.7955 -0.516775 -14.4415 -0.172897 1.56408 -0.179112 -4.7066 -32.1522 -8.36497 -9.31096 -2.65567 -3.07021 -2.80345 -2.18386 270.164 7.14382 91.367 2.27412 -3.421 2.30963 31.3187 -39.7422 -226.526 -0.305017 0.0992581 -1.51012 -1.34612 -0.349959 1.54473 -5.01803 -0.0808329 -1.71709 -0.128864 -1.06942 4.41809 -0.0385583 1.47096 0.0226011 0.980638 67.0012 -2.79277 22.1546 -2.7585 12.8059 -48.4891 -5.92372 -16.4774 -3.43517 -10.374 25.0116 0.281231 8.0509 -0.282928 5.60987 -62.1054 -0.673001 -21.0763 -0.23073 -1.11908 -0.242739 -7.28015 143.963 -0.821484 47.9559 -0.255445 0.541099 -0.263266 15.9434 -2225.87 59.9353 -738.267 18.725 58.3007 18.7774 -243.561 -1311.96 -113.127 -443.367 -42.5724 -68.2098 -38.8066 -151.494 -683.762 -2001 -0.291107 0.110831 -1.48326 -1.29701 -0.363734 1.5104 -4.83427 -0.0785948 -1.6546 -0.125194 -1.0308 4.60358 -0.0374559 1.53287 0.0223277 1.01519 65.4816 -2.71501 21.6531 -2.6813 12.5185 -46.9361 -5.75744 -15.9509 -3.33745 -10.0443 25.1453 0.274681 8.10412 -0.272487 5.62115 -60.0183 -0.654368 -20.3702 -0.224343 -1.08727 -0.236018 -7.03766 146.593 -0.797991 48.8341 -0.248121 0.533691 -0.255726 16.2377 -2171.76 58.2659 -720.337 18.2031 56.6679 18.2542 -237.656 -1271.9 -109.955 -429.842 -41.3807 -66.275 -37.7192 -146.882 -661.817 -1924.89 0.233344 -0.0691434 1.11993 0.929451 0.826396 -1.38628 3.84137 0.0347106 1.35582 0.101022 0.898797 -3.0716 -0.0180609 -0.866879 0.050354 -0.375906 -49.6755 2.32444 -16.4804 2.02473 -9.49613 33.4836 4.9525 11.846 2.64449 7.75456 -58.3518 -0.0428188 -18.7969 -0.59408 -11.5937 47.5528 0.290687 16.4794 0.101912 0.87633 0.115519 5.91155 -100.026 -0.392228 -29.9748 -0.122457 1.04241 -0.128809 -7.75397 1650.13 -50.0544 548.519 -15.7456 -42.7729 -15.7929 181.789 905.994 93.6786 314.616 34.9722 52.0187 31.8803 112.923 523.599 1554.14 0.223294 -0.0766497 1.09878 0.895932 0.819031 -1.35349 3.7056 0.033747 1.30848 0.0981604 0.868017 -3.18905 -0.0175896 -0.910375 0.048737 -0.406048 -48.5216 2.25986 -16.098 1.96816 -9.27759 32.4183 4.81403 11.4719 2.5696 7.51202 -57.2854 -0.0424268 -18.4599 -0.579454 -11.3833 45.9953 0.282618 15.9429 0.0990837 0.851537 0.112314 5.72111 -101.608 -0.381988 -30.5957 -0.119271 1.00876 -0.125449 -8.02289 1609.42 -48.6635 534.993 -15.3078 -41.5769 -15.3539 177.31 878.455 91.0611 305.087 33.9964 50.5489 30.9899 109.523 507.13 1497.53 -0.273023 0.0820717 -1.32394 -1.1348 -0.616362 1.46226 -4.4937 -0.0500911 -1.49327 -0.0760527 -0.926319 3.65007 0.0378642 1.35235 0.0538882 0.901679 58.7295 -2.71967 19.3336 -2.18822 11.1164 -40.8811 -4.78836 -13.7756 -2.11694 -8.81746 43.6534 0.814502 14.7567 0.839923 9.48096 -55.6245 -0.418439 -18.51 -0.14099 -0.677032 -0.151084 -6.14513 118.906 0.818268 42.5525 0.261164 1.20312 0.270944 16.1429 -1950.95 58.5484 -645.181 18.5992 46.0199 18.4639 -211.569 -1106.15 -91.6607 -371.711 -34.7962 -43.4415 -32.1839 -125.63 -612.456 -1813.78 -0.261056 0.091362 -1.29937 -1.09383 -0.618285 1.42861 -4.33316 -0.0487021 -1.43987 -0.0738609 -0.893412 3.79753 0.0368534 1.39779 0.0526856 0.926544 57.3749 -2.64408 18.8889 -2.12696 10.863 -39.5795 -4.65395 -13.3375 -2.05613 -8.53906 43.115 0.793029 14.5722 0.818919 9.35364 -53.7884 -0.406837 -17.8987 -0.137081 -0.657582 -0.146895 -5.94198 120.955 0.796419 43.1558 0.2542 1.17603 0.263711 16.2905 -1903.03 56.9207 -629.351 18.082 44.7305 17.9504 -206.391 -1072.51 -89.0905 -360.413 -33.8224 -42.1997 -31.2825 -121.815 -593.074 -1746.87 0.00211266 0.00188175 0.0155684 -0.0318276 0.00979171 -0.00552438 0.035071 0.000132105 0.00737231 0.0308315 0.0100166 0.08185 -0.124522 0.017979 -0.010434 0.0417739 -0.687929 -0.198438 -0.242027 -0.663754 -0.139094 -1.14834 -1.3852 -0.339924 -0.387286 -0.0997644 -0.685346 -0.682428 -0.178543 -0.222405 -0.0903764 0.43536 0.00112713 0.10949 0.00171846 0.255162 0.00258843 0.0128392 2.64731 -2.6735 0.682759 -0.890694 -0.223017 -0.875119 0.0938811 22.8229 4.41038 7.89185 1.46359 14.7165 1.4541 2.82275 -31.0872 -25.1519 -9.59763 -8.37083 -7.13818 -8.52991 -2.72527 4.80039 21.8285 0.00209135 0.00192579 0.0150407 -0.0308701 0.00936503 -0.00531709 0.0344097 0.00012854 0.00727096 0.0299828 0.00980196 0.0816537 -0.121091 0.0181701 -0.0101442 0.0410356 -0.66679 -0.192965 -0.234629 -0.645459 -0.134823 -1.11524 -1.34701 -0.330072 -0.376596 -0.0967214 -0.660951 -0.663619 -0.171781 -0.21626 -0.0867752 0.425885 0.00109669 0.107314 0.00167132 0.248139 0.00251734 0.0127663 2.61858 -2.59983 0.678687 -0.866153 -0.216823 -0.851007 0.0962106 22.1457 4.28875 7.65828 1.42323 14.3108 1.414 2.73959 -30.2045 -24.4586 -9.32443 -8.14008 -6.94115 -8.29479 -2.64724 4.68896 21.3677 -0.0381349 -0.0281579 -0.331093 -0.253577 0.363424 0.348306 -0.624758 0.0830216 -0.204805 -0.113631 -0.124323 -1.17197 0.00577489 -0.386852 -0.468631 -0.24931 14.6933 1.37962 5.05059 -0.202637 3.13891 -9.12862 -8.19216 -2.71354 -6.72381 -1.58721 -25.4411 -4.35235 -7.91907 -6.7192 -4.63962 -7.72139 0.685436 -2.54623 0.220028 -0.945723 0.236234 -0.83101 -37.3459 0.122405 -12.3683 0.0382241 -10.0758 0.0967954 -4.06972 -488.165 -30.9396 -166.164 -10.5154 3.88255 -10.3675 -57.6889 -246.941 -149.047 -76.4389 -48.7884 -122.542 -47.7651 -21.6799 -84.9502 -365.508 -0.0357695 -0.023966 -0.325492 -0.243719 0.34782 0.340673 -0.59668 0.0807369 -0.195537 -0.110472 -0.118713 -1.06634 0.00562536 -0.351737 -0.455636 -0.227742 14.3664 1.34181 4.93744 -0.196767 3.06807 -8.82528 -7.96573 -2.62146 -6.53783 -1.53299 -24.5437 -4.23215 -7.63523 -6.53345 -4.4722 -7.41888 0.666574 -2.44612 0.213974 -0.919432 0.229734 -0.798107 -34.7422 0.119238 -11.5024 0.0372394 -9.79645 0.0941972 -3.78244 -476.44 -30.0915 -162.162 -10.2271 3.76922 -10.0833 -56.2918 -239.202 -144.927 -74.0202 -47.4397 -119.152 -46.4447 -20.9778 -81.8679 -350.429 0.0299439 0.0271108 0.226014 -0.461352 0.128519 -0.0610877 0.497063 0.0170215 0.14136 -0.019418 0.0667503 1.17886 0.028449 0.312495 -0.149233 0.129985 -9.98752 -0.213621 -3.29252 0.00557072 -1.94967 -16.6459 -0.819932 -5.33915 -0.585007 -2.93947 -8.99277 -1.94003 -3.57432 -1.35603 -2.43742 6.17029 0.141162 1.85647 0.049237 -0.155046 0.0459637 0.48558 38.1244 0.612501 10.982 0.201837 -3.18961 0.210695 2.51027 331.353 5.00448 109.681 1.57534 0.283972 1.726 36.0674 -450.632 -16.9312 -146.557 -6.09313 -12.6921 -5.93428 -46.4734 68.0348 310.651 0.0296374 0.0277111 0.218399 -0.447509 0.122773 -0.0586305 0.487653 0.0165536 0.138895 -0.0188718 0.0657727 1.17531 0.027669 0.313532 -0.145088 0.132201 -9.68163 -0.207659 -3.19156 0.00553066 -1.88979 -16.1668 -0.797052 -5.18522 -0.568599 -2.85435 -8.66754 -1.88647 -3.44995 -1.31842 -2.35465 6.0357 0.137282 1.81714 0.0478834 -0.150681 0.0447005 0.476149 37.6951 0.595707 10.8866 0.196304 -3.10103 0.204918 2.51019 321.544 4.86489 106.432 1.53137 0.273639 1.67789 34.998 -437.848 -16.4595 -142.396 -5.92349 -12.3372 -5.76907 -45.1517 66.453 304.068 0.0817128 0.123257 0.380188 -1.05491 -0.277411 0.362153 1.36722 -0.0230945 0.465014 -0.0264969 0.27531 5.40588 0.0393753 1.80809 0.0329488 1.02392 -16.7066 -0.570751 -5.61123 -0.380336 -3.22062 -38.0055 3.57079 -12.9491 1.93115 -8.46591 19.7985 -0.600466 5.69116 -1.42233 2.86417 17.0165 -0.189451 5.75086 -0.0623392 -0.203942 -0.0677794 1.97193 175.318 0.853153 58.5773 0.271916 0.77481 0.252031 19.6341 553.231 13.0914 185.416 4.56888 9.09396 4.33434 62.4053 -1028.37 59.6018 -348.147 18.2429 30.0002 19.1857 -119.438 187.871 1007.17 0.0834558 0.130239 0.359017 -1.01712 -0.286753 0.358139 1.36256 -0.0224502 0.463217 -0.0256802 0.274361 5.47977 0.0383196 1.83258 0.0322944 1.04036 -16.0096 -0.554432 -5.37765 -0.368984 -3.08439 -36.8009 3.47464 -12.5398 1.88018 -8.20081 19.8498 -0.583054 5.73385 -1.38123 2.90554 16.8204 -0.184165 5.68344 -0.0605996 -0.197607 -0.0658878 1.94801 175.272 0.830272 58.5587 0.264633 0.758903 0.245295 19.6252 532.751 12.7176 178.559 4.43864 8.82409 4.21064 60.1021 -997.191 58.0001 -337.605 17.7539 29.214 18.6704 -115.829 184.949 994.634 -0.0824062 -0.124174 -0.386718 1.05998 0.32955 -0.386396 -1.37863 0.0213699 -0.494789 0.0678258 -0.333063 -5.44493 -0.0388689 -1.93373 0.186418 -1.28739 16.9959 0.652869 5.85427 0.43923 3.48095 38.1889 -3.08328 12.6807 -1.64975 8.16778 -23.4618 1.24125 -7.1025 2.14065 -3.80173 -17.1577 0.175188 -6.01257 0.0592623 0.545346 0.0595015 -2.1992 -176.572 -0.842334 -61.4134 -0.285551 3.93475 -0.272908 -22.1725 -562.839 -14.9167 -191.864 -5.02641 -10.4091 -5.05112 -66.7886 1033.34 -50.778 343.854 -15.4727 -24.897 -16.3423 114.106 -189.426 -1015.07 -0.0841185 -0.131101 -0.365398 1.02208 0.337406 -0.381696 -1.37356 0.0207731 -0.49214 0.0658708 -0.330503 -5.5171 -0.037827 -1.95454 0.181029 -1.29645 16.2917 0.63429 5.61422 0.426258 3.33768 36.9797 -3.00056 12.2788 -1.60653 7.91098 -23.4105 1.20619 -7.10573 2.07976 -3.81693 -16.957 0.170295 -5.93768 0.0576075 0.529607 0.057838 -2.16893 -176.477 -0.819749 -61.3121 -0.277891 3.82092 -0.265597 -22.0922 -542.11 -14.4926 -184.835 -4.88357 -10.103 -4.90769 -64.3663 1002.03 -49.4193 333.433 -15.0601 -24.2514 -15.9053 110.645 -186.455 -1002.28 0.0812833 0.122672 0.376406 -1.05168 -0.247384 0.347716 1.36019 -0.0207881 0.442271 -0.0206192 0.26571 5.38122 0.0384909 1.71437 0.0236257 0.986404 -16.5387 -0.649281 -5.20564 -0.638499 -2.92731 -37.8888 3.99517 -13.0241 2.09839 -8.37015 17.6894 -0.319239 5.10608 -0.611189 2.62524 16.9296 -0.170399 5.55331 -0.0570361 -0.155447 -0.0607959 1.7902 174.528 0.83413 56.4782 0.282725 0.574336 0.259237 17.6901 547.653 14.8245 175.818 5.07885 14.8001 5.10415 54.1643 -1025.2 67.2776 -349.146 20.8312 33.0341 22.3493 -121.12 186.916 1002.27 0.0830541 0.129712 0.355296 -1.01395 -0.257621 0.344124 1.35586 -0.0202073 0.441144 -0.0199641 0.265052 5.45669 0.0374596 1.74173 0.0232291 1.00407 -15.8454 -0.630796 -4.98291 -0.620031 -2.79896 -36.6868 3.88735 -12.6124 2.04282 -8.10755 17.8013 -0.309571 5.16569 -0.592423 2.67368 16.737 -0.165638 5.4917 -0.0554425 -0.150445 -0.0590966 1.7714 174.523 0.811776 56.5239 0.275144 0.563975 0.252304 17.737 527.306 14.4029 169.22 4.93455 14.3729 4.95923 52.0858 -994.105 65.4646 -338.573 20.271 32.1645 21.7469 -117.464 184.029 989.935 0.00959517 0.0158747 0.0194064 -0.178851 0.029572 0.161803 0.161962 -0.000381278 0.0523956 -0.0115975 0.0300284 0.704515 0.107442 0.22697 0.0415129 0.130345 -0.834658 0.55338 -0.274991 0.899824 -0.142294 -6.44094 0.776092 -2.15055 1.10576 -1.35398 -2.01713 1.69659 -0.503997 1.93875 -0.265537 2.02156 -0.0029843 0.660948 -0.00191769 -0.0940429 -0.00308808 0.211886 22.935 2.30791 7.4769 0.767702 0.900203 0.757059 2.3819 27.4374 -12.2234 9.07767 -4.09297 -19.8794 -4.10952 2.97328 -174.258 13.187 -58.1998 4.34868 19.1374 4.2773 -19.4625 22.3509 124.334 0.0101377 0.0175339 0.0167109 -0.172161 0.0253261 0.15855 0.164168 -0.000369149 0.0531772 -0.0112604 0.0305417 0.73012 0.104488 0.235727 0.0404204 0.135775 -0.763845 0.538254 -0.251458 0.87521 -0.128777 -6.23167 0.755162 -2.08067 1.07575 -1.31024 -1.84099 1.65002 -0.449812 1.88573 -0.233921 2.02097 -0.00288865 0.661125 -0.00186039 -0.0913072 -0.0029981 0.212191 23.2696 2.24445 7.59318 0.746593 0.876501 0.736244 2.42378 25.6233 -11.8893 8.47446 -3.98109 -19.3356 -3.99717 2.7734 -168.883 12.8318 -56.4044 4.23163 18.6183 4.16213 -18.862 22.1904 123.982 -0.00491824 -0.00816018 -0.0100267 0.0914275 -0.0127026 -0.0833202 -0.0830144 0.0167305 -0.0295711 0.0783297 -0.018653 -0.36209 0.000656795 -0.124126 0.362876 -0.0793496 0.431366 -0.385096 0.159456 -0.748727 0.0959991 3.29256 -1.11691 1.14761 -1.09233 0.715129 0.861442 2.96829 0.12496 0.0707393 0.0407872 -1.03615 0.13817 -0.361207 0.0445213 0.646368 0.0481167 -0.130651 -11.787 0.0135789 -4.00306 0.00297986 7.78676 0.0225882 -1.38279 -14.1815 8.51028 -5.0756 2.91324 16.5517 2.78287 -1.92842 89.0793 -19.7413 30.6225 -6.18256 -19.2974 -6.2625 10.7987 -11.4558 -63.7936 -0.00519553 -0.0090079 -0.00864502 0.0880069 -0.0105973 -0.0816409 -0.0841385 0.0162688 -0.0298947 0.0761628 -0.0188248 -0.375143 0.000635698 -0.128384 0.352852 -0.0817788 0.395019 -0.374548 0.1469 -0.728189 0.0884447 3.18557 -1.08637 1.11055 -1.06247 0.692134 0.77603 2.88642 0.100901 0.068592 0.0272322 -1.03579 0.134356 -0.360662 0.0432924 0.628486 0.0467885 -0.130194 -11.9567 0.0131403 -4.05764 0.00287629 7.57166 0.0219443 -1.39968 -13.2495 8.27718 -4.75512 2.83343 16.0977 2.70664 -1.81495 86.3313 -19.2016 29.6806 -6.01364 -18.7699 -6.09134 10.4683 -11.3731 -63.6086 0.00453626 0.0127384 -0.020957 -0.0143107 0.140117 -0.0562934 0.077524 0.011884 0.0235809 -0.0072795 0.0116814 0.564241 0.0235294 0.178649 -0.0822831 0.0945912 0.94583 -0.421384 0.346661 -0.154984 0.218686 -0.504484 0.696827 -0.185084 1.05871 -0.133825 -9.80097 0.072997 -3.27303 0.013713 -2.00013 0.971489 0.0982852 0.30527 0.0340561 -0.0592861 0.03385 0.0892432 18.3572 0.506014 5.91724 0.167819 -1.75961 0.174561 1.83695 -31.5984 9.29816 -11.2312 2.96401 3.39031 3.10243 -4.20287 -13.5502 12.5158 -4.82599 4.4099 19.0482 4.24326 -1.81377 10.7621 75.4461 0.00502043 0.0139701 -0.0220108 -0.0125858 0.133666 -0.0538331 0.0804219 0.0115578 0.024611 -0.00706573 0.0123715 0.582678 0.0228856 0.185058 -0.0799776 0.0987957 0.95587 -0.409684 0.349156 -0.150581 0.219906 -0.466565 0.67797 -0.171958 1.02988 -0.125278 -9.43993 0.0711183 -3.15244 0.013628 -1.92668 0.98632 0.0955875 0.31074 0.0331212 -0.0575435 0.0329211 0.0914214 18.5811 0.492168 5.9975 0.163227 -1.7103 0.169784 1.86749 -31.5266 9.03998 -11.1884 2.88168 3.29396 3.0163 -4.17613 -12.7432 12.1771 -4.54813 4.29049 18.5296 4.12838 -1.71526 10.8094 75.6881 -0.100224 -0.0943235 -0.630439 0.390587 -0.262117 0.570752 -1.65994 0.0322489 -0.551761 -0.024778 -0.305946 -4.07409 -0.0324595 -1.3443 -0.180072 -0.701229 27.8773 0.594588 9.36538 -0.0214552 5.51481 14.0847 -2.04021 4.85061 -1.65708 2.92112 18.3577 -0.435164 5.96906 -0.514441 3.67108 -20.5902 0.264818 -6.85305 0.0862581 -0.222807 0.0943027 -2.28123 -131.466 -0.702675 -43.5321 -0.219271 -3.91635 -0.200172 -14.3362 -925.08 -13.932 -310.089 -4.53789 -0.662679 -4.42699 -104.504 381.224 -35.0274 129.994 -10.3763 -28.1101 -11.1862 45.1489 -226.946 -1045.06 -0.0982994 -0.0938974 -0.610831 0.377999 -0.25134 0.553779 -1.62112 0.0313587 -0.538865 -0.0241135 -0.298906 -4.0085 -0.0315713 -1.32282 -0.175164 -0.691258 27.0597 0.578082 9.09082 -0.021047 5.35293 13.6637 -1.98446 4.70596 -1.61189 2.83397 17.727 -0.423357 5.76285 -0.500669 3.54476 -20.08 0.257509 -6.6833 0.083877 -0.216819 0.0916995 -2.22474 -128.846 -0.683446 -42.6668 -0.213274 -3.80959 -0.1947 -14.0526 -898.497 -13.5454 -301.179 -4.41196 -0.640374 -4.30413 -101.503 370.126 -34.0709 126.214 -10.0933 -27.3441 -10.8808 43.8383 -221.165 -1019.46 -0.163579 -0.146272 -1.12909 0.377229 1.27621 0.242971 -2.70322 0.0481053 -0.917343 0.0559945 -0.564243 -6.27925 0.0772162 -2.1884 0.206599 -1.36551 49.9743 0.51541 16.8932 -0.196026 10.1044 13.6205 0.700658 4.68323 0.550682 3.24288 -89.6842 2.15449 -29.4644 1.54446 -17.5392 -33.5063 0.394803 -11.3073 0.1296 0.433387 0.134785 -3.86123 -202.212 1.64912 -69.4577 0.540751 4.35928 0.559752 -24.5133 -1658.87 -12.7948 -558.363 -3.74983 2.29692 -3.91764 -189.784 368.82 14.3923 125.627 4.43716 11.6863 4.47183 43.6756 -369.172 -1674.86 -0.159002 -0.14206 -1.09817 0.366989 1.24075 0.236381 -2.62816 0.0467801 -0.891877 0.0544533 -0.548582 -6.10235 0.0750894 -2.12681 0.200912 -1.3271 48.6016 0.50122 16.4291 -0.19061 9.82683 13.248 0.681393 4.55512 0.53555 3.1541 -87.2029 2.09514 -28.6491 1.50194 -17.0539 -32.5784 0.383927 -10.9942 0.126029 0.421459 0.131072 -3.75432 -196.557 1.6037 -67.5162 0.525857 4.23927 0.544335 -23.8287 -1613.26 -12.4426 -543.01 -3.64659 2.2333 -3.80979 -184.565 358.709 13.9964 122.183 4.31515 11.365 4.34886 42.4779 -358.962 -1628.45 0.149563 0.141507 0.966119 -0.454477 -0.673165 -0.28397 2.47538 -0.0386863 0.77203 0.0144089 0.484138 6.10032 -0.0604006 1.87775 0.0590802 1.18792 -42.734 -0.511271 -14.0896 0.0689863 -8.34167 -16.3913 0.144736 -5.19011 0.566976 -3.04875 47.3722 1.35478 16.2367 1.50674 9.94039 30.6979 -0.317194 9.79758 -0.10254 0.14597 -0.11139 2.9769 196.725 -1.28829 62.2392 -0.424365 1.34326 -0.418719 18.5181 1418.23 12.5012 469.488 3.85145 0.217584 3.98283 154.427 -443.68 0.515949 -143.08 0.537658 8.13644 -0.169504 -44.5858 338.314 1559.36 0.14628 0.139786 0.937258 -0.440125 -0.658183 -0.274895 2.4141 -0.0376188 0.753071 0.0140301 0.472192 5.97901 -0.0587305 1.84161 0.0575057 1.16456 -41.507 -0.49706 -13.6849 0.067269 -8.10188 -15.9066 0.141218 -5.03607 0.551825 -2.95807 46.1923 1.31764 15.8312 1.46563 9.69176 29.9094 -0.308441 9.54675 -0.0997106 0.142099 -0.108316 2.90126 192.309 -1.25267 60.8592 -0.41263 1.3074 -0.40714 18.1196 1378.06 12.154 456.186 3.74443 0.207533 3.8722 150.05 -430.86 0.510198 -138.938 0.525708 7.92075 -0.162051 -43.2906 329.467 1519.59 0.0887594 -0.479788 -0.000397134 3.24871 3.59429 -2.50296 1.42004 0.0219555 0.516182 0.16059 0.310425 -20.9197 -0.396203 -6.99729 -0.0951464 -4.48086 -0.318822 5.00509 0.481105 4.01238 0.951195 117.064 4.2109 39.6372 -0.826937 25.7902 -253.447 1.77553 -81.8847 1.48282 -48.694 17.4082 0.182814 6.15877 0.0726455 1.34196 0.0817063 2.29041 -677.152 -8.53661 -226.258 -2.8492 -2.30211 -2.8748 -75.7776 14.3051 -110.741 -8.22724 -36.9628 -88.7646 -35.4282 -11.2115 3167.77 90.9748 1067.94 36.7559 0.0453208 30.9232 363.499 190.739 -795.538 0.0751172 -0.495661 0.029598 3.13474 3.54287 -2.45072 1.28839 0.021328 0.471086 0.155923 0.283271 -20.968 -0.385369 -7.01279 -0.0932353 -4.48259 -0.973568 4.86553 0.246428 3.89939 0.791818 113.398 4.08863 38.3977 -0.810423 24.9903 -248.138 1.72418 -80.1879 1.43658 -47.6897 16.164 0.177591 5.73394 0.070582 1.30298 0.0793872 2.14207 -671.908 -8.30317 -224.497 -2.77129 -2.25393 -2.79618 -75.1815 28.5945 -107.653 -3.10066 -35.9322 -86.2649 -34.4401 -9.26567 3072.53 88.3554 1035.85 35.705 -0.0690875 30.034 352.592 179.165 -816.276 -0.141918 0.465706 -0.170554 -3.67338 -7.0641 4.51093 -2.29869 -0.146324 -0.867013 -0.151881 -0.648564 20.3145 -0.0601791 6.61182 0.0569994 3.75155 7.88431 -2.94222 1.73048 -1.77474 0.148709 -132.397 -1.99149 -45.3752 1.22444 -29.5506 497.297 3.22413 161.301 4.26923 96.6818 -28.2998 -1.21143 -10.2695 -0.388591 -1.27952 -0.434339 -3.97225 657.654 -1.26323 215.813 -0.435264 1.47566 -0.497037 69.6872 -265.428 64.8808 -68.6458 21.5782 38.9381 21.0329 -9.51561 -3582.94 -52.8744 -1217.76 -20.9402 5.16537 -18.835 -421.084 -310.746 349.109 -0.12683 0.481919 -0.195789 -3.54776 -6.91701 4.40334 -2.14299 -0.14227 -0.812302 -0.147454 -0.612125 20.3784 -0.0584399 6.63759 0.0561381 3.77318 8.32951 -2.8595 1.90386 -1.7234 0.27756 -128.309 -1.93037 -43.9778 1.19696 -28.6473 485.266 3.13773 157.415 4.15699 94.3548 -26.7568 -1.17787 -9.73182 -0.377823 -1.24226 -0.422305 -3.77773 652.925 -1.22668 214.332 -0.422691 1.45023 -0.48276 69.2564 -272.774 63.0565 -71.6463 20.9715 37.8112 20.4414 -10.8876 -3476.27 -51.3048 -1181.56 -20.3251 5.13603 -18.279 -408.592 -295.877 382.075 0.123699 -0.152856 0.468997 3.14984 2.42006 -2.92306 2.01208 0.176149 0.727646 0.0657892 0.435501 -6.78221 0.0810576 -2.22308 -0.155983 -1.40712 -20.989 4.50331 -6.5009 2.451 -3.83507 113.565 4.67569 38.3386 4.09825 22.7026 -170.661 -0.8846 -55.2875 -2.5818 -33.9548 24.807 1.45762 8.74261 0.507175 0.565141 0.515456 3.23395 -220.775 1.73059 -72.7912 0.569316 -3.43457 0.592005 -23.728 699.276 -99.0653 222.215 -30.9656 -53.3724 -31.6107 66.9168 3073.63 98.9257 1034.15 37.265 88.5129 34.6764 350.742 272.592 449.533 0.112574 -0.168696 0.476742 3.0462 2.3862 -2.85405 1.89287 0.17128 0.686318 0.0638092 0.410682 -7.02588 0.0787683 -2.30539 -0.152176 -1.45464 -20.8681 4.37809 -6.4744 2.38179 -3.8212 110.132 4.54255 37.1807 3.98102 22.0156 -167.113 -0.861906 -54.1497 -2.51438 -33.2517 23.5966 1.41733 8.32589 0.493159 0.548187 0.501208 3.0861 -223.936 1.68171 -73.868 0.55323 -3.35046 0.575292 -24.1023 690.131 -96.3106 219.47 -30.1041 -51.8646 -30.7315 66.2014 2983.46 96.1223 1003.82 36.2119 85.9964 33.6955 340.463 260.727 407.749 0.160356 0.138061 1.04563 -0.325422 -0.695998 -0.399059 2.65142 -0.00901065 0.902845 -0.0244075 0.542426 5.93656 0.0240234 2.03578 -0.0949323 1.21866 -46.2697 -0.950489 -15.407 -0.481572 -9.23771 -11.7432 -1.17166 -4.00607 -1.39305 -2.43416 48.9346 -3.08929 16.8056 -1.17901 10.1092 32.8704 -0.0717904 11.1181 -0.0297716 -0.17291 -0.0258975 3.81809 191.281 0.524128 64.9896 0.158611 -1.96573 0.166906 22.5035 1535.78 22.3196 511.758 7.15128 12.5461 7.19073 170.456 -317.922 -22.6533 -107.719 -7.07029 -26.6509 -6.91049 -37.08 362.199 1628.25 0.156219 0.134986 1.01607 -0.315844 -0.678016 -0.387646 2.58069 -0.00876184 0.878745 -0.023729 0.527947 5.78866 0.0233636 1.98491 -0.0922991 1.18822 -44.9783 -0.924261 -14.977 -0.468243 -8.97987 -11.4086 -1.13923 -3.892 -1.35452 -2.36486 47.6283 -3.00412 16.3566 -1.14639 9.83916 31.984 -0.0698079 10.8182 -0.0289498 -0.168096 -0.0251823 3.71503 186.347 0.509732 63.3111 0.154256 -1.91119 0.162322 21.9209 1493.1 21.7037 497.536 6.95395 12.1991 6.99232 165.719 -308.964 -22.0264 -104.685 -6.87454 -25.9138 -6.71917 -36.0361 352.378 1584.46 0.102548 0.0878974 0.650274 -0.301289 0.309698 -0.651105 1.69686 -0.022672 0.615561 -0.0382918 0.400618 3.78814 0.0356621 1.41817 -0.112013 0.98591 -28.7658 -0.936566 -9.67068 -0.418044 -5.81822 -10.8678 1.97299 -3.79685 1.362 -2.17158 -21.7284 -1.62801 -6.22851 -1.04547 -3.52482 21.0416 -0.185643 7.42912 -0.0646294 -0.297994 -0.0615637 2.75311 122.149 0.771024 44.0586 0.262424 -2.35863 0.256814 16.9113 954.691 21.5248 320.164 7.03423 10.4252 7.11568 108.036 -294.184 34.225 -101.29 9.94695 23.1947 10.7659 -35.7851 231.886 1041.87 0.100205 0.0867288 0.631067 -0.291934 0.299115 -0.632447 1.65409 -0.0220464 0.599932 -0.0372264 0.390382 3.71067 0.0346831 1.38807 -0.108896 0.96414 -27.9447 -0.910692 -9.39471 -0.406422 -5.65219 -10.5494 1.9189 -3.68589 1.32474 -2.1079 -21.0577 -1.58305 -6.03282 -1.01644 -3.41318 20.4949 -0.180521 7.23544 -0.0628461 -0.289698 -0.0598647 2.68093 119.362 0.749857 43.0374 0.255219 -2.29299 0.249764 16.5097 927.756 20.9302 311.133 6.83991 10.1357 6.91912 104.989 -285.736 33.287 -98.385 9.67456 22.5606 10.4709 -34.7608 225.77 1015.01 0.17261 0.14105 1.18512 -0.248928 -1.17473 -0.384494 2.85064 -0.00404447 0.932861 0.0758293 0.538266 6.04253 0.0662892 1.95544 0.317077 1.06606 -52.4672 -1.17701 -17.2059 -0.709232 -10.2876 -8.9973 -0.501853 -2.89768 0.248404 -2.12984 82.5193 -1.61592 28.6768 0.108867 17.2807 35.3261 -0.0305546 11.6362 -0.0176872 0.657535 -0.0124067 3.78694 194.454 1.43174 63.5637 0.484184 6.88155 0.507437 20.3468 1741.76 27.5053 574.537 8.86522 17.8382 9.06587 187.57 -243.715 -10.2126 -79.4769 -2.61 3.32978 -3.4257 -25.3686 389.18 1725.8 0.167344 0.135836 1.15384 -0.243187 -1.1402 -0.374664 2.76788 -0.00393408 0.905751 0.073729 0.522587 5.84754 0.0644592 1.89205 0.308309 1.03097 -51.052 -1.14466 -16.742 -0.689804 -10.0102 -8.76957 -0.488313 -2.82458 0.241274 -2.07524 80.1694 -1.57151 27.8612 0.105622 16.7892 34.3179 -0.0297213 11.304 -0.0172027 0.639328 -0.012068 3.67871 188.484 1.39221 61.6083 0.470818 6.69126 0.49343 19.7182 1694.45 26.7492 558.931 8.62154 17.3492 8.81664 182.477 -237.364 -9.93644 -77.4088 -2.53984 3.23288 -3.33302 -24.7104 378.169 1676.31 0.0587784 0.044797 0.509088 0.343717 -0.611531 -0.491411 0.963457 -0.00351314 0.330905 0.066974 0.198924 1.86974 0.348854 0.65491 0.335447 0.400789 -22.5888 -1.89307 -7.60066 0.19767 -4.66921 12.3711 5.39559 4.51006 6.14831 2.63649 42.8327 -2.62207 14.0927 1.04781 8.08967 11.9095 -0.0280694 4.05185 -0.0147643 0.563817 -0.0144835 1.40631 59.639 7.49279 20.5616 2.4939 7.22455 2.50256 7.3147 750.447 42.5219 251.814 14.426 -3.44944 14.111 84.9794 334.633 98.9781 118.613 33.8333 112.567 32.644 44.2294 131.039 568.156 0.0552522 0.0386083 0.500168 0.330082 -0.586575 -0.48072 0.921156 -0.00342019 0.31653 0.0650875 0.190275 1.71185 0.339229 0.601396 0.326084 0.368427 -22.0795 -1.8412 -7.42897 0.191807 -4.56325 11.9551 5.24588 4.36068 5.97786 2.54864 41.3677 -2.55024 13.6092 1.01803 7.80937 11.4511 -0.0273278 3.89676 -0.0143681 0.547941 -0.014096 1.35305 55.7118 7.28606 19.2335 2.42509 7.02291 2.43352 6.85914 732.273 41.3567 245.711 14.0306 -3.34518 13.7243 82.9169 324.056 96.2319 114.892 32.8946 109.446 31.7383 42.8589 126.353 545.239 0.00519445 0.00437866 0.0393203 -0.0802861 0.0297547 -0.0165092 0.0862095 -0.0214119 0.0342046 -0.147133 0.0352692 0.190456 -0.000559365 0.0724487 -0.610009 0.105577 -1.73769 0.119455 -0.583997 0.550849 -0.376332 -2.89686 1.91621 -1.13237 0.705023 -0.60937 -2.0846 -1.20774 -0.562144 -0.854035 -0.282133 1.07009 -0.176853 0.402012 -0.0568481 -1.21491 -0.061732 0.163651 6.15997 -0.0117401 2.246 -0.00168856 -13.0952 -0.0252543 0.875541 57.6523 -2.59524 19.33 -0.858086 -12.1191 -0.781251 6.51039 -78.4237 34.2198 -29.1736 10.6214 12.3558 11.2467 -11.6712 11.7986 52.9145 0.00513715 0.00448098 0.0380072 -0.0778867 0.0285701 -0.0159262 0.0845435 -0.0208218 0.0334988 -0.143078 0.03444 0.189996 -0.00054333 0.0720489 -0.593197 0.103627 -1.68473 0.116177 -0.566211 0.535692 -0.364943 -2.81367 1.86346 -1.10004 0.685648 -0.591897 -2.01435 -1.17444 -0.542371 -0.830464 -0.271775 1.04647 -0.171979 0.392892 -0.0552815 -1.18143 -0.0600307 0.159795 6.09304 -0.0114033 2.2184 -0.00163757 -12.7343 -0.0245541 0.862851 55.9514 -2.52402 18.7599 -0.834539 -11.7856 -0.759819 6.31848 -76.202 33.2779 -28.3494 10.3291 12.0162 10.9371 -11.3428 11.522 51.7835 0.0427452 0.0400131 0.321763 -0.659525 0.177483 -0.0617506 0.709746 0.0173835 0.222101 0.0019072 0.0826065 1.74042 0.0369201 0.52486 -0.0720114 0.105349 -14.2173 -0.341426 -4.62834 -0.011333 -2.70881 -23.7952 -0.773645 -8.12675 -0.604918 -4.64191 -12.4137 -2.08779 -4.84544 -0.79247 -3.30959 8.81119 0.144369 2.81847 0.0491894 0.0234979 0.0499656 0.857708 56.2911 0.79518 17.5788 0.274565 -1.52464 0.2787 5.05615 471.667 7.95007 154.83 2.56935 0.830455 2.66256 50.0199 -644.169 -17.0105 -218.426 -5.40882 -13.967 -5.55113 -75.241 97.158 447.56 0.0423518 0.0409484 0.310799 -0.639641 0.169258 -0.0588785 0.696673 0.0169062 0.218145 0.00187168 0.0816335 1.73623 0.0359087 0.524988 -0.0699777 0.111215 -13.7791 -0.331903 -4.48532 -0.0108493 -2.62485 -23.1087 -0.751892 -7.89252 -0.587813 -4.50776 -11.9545 -2.0301 -4.67278 -0.77026 -3.1948 8.62199 0.140405 2.75869 0.0478386 0.0229911 0.0485938 0.840047 55.6797 0.773395 17.4077 0.267042 -1.48157 0.271063 5.02133 457.644 7.72846 150.221 2.49771 0.80378 2.58836 48.5271 -625.863 -16.5339 -212.222 -5.25713 -13.5743 -5.39559 -73.1056 94.9238 438.217 -0.227725 -0.00816502 -1.2529 -0.740709 -0.354027 1.32101 -3.7502 0.00858734 -1.26314 -0.0424953 -0.78742 -0.259706 -0.0235561 -0.111069 0.0788382 -0.0516717 55.5485 -0.289557 18.3335 -1.10191 10.5727 -26.6776 -2.26418 -9.48537 -0.350318 -5.89759 25.1238 0.995179 8.35252 0.408146 5.48414 -46.4298 0.0672009 -15.5902 0.0292186 -0.391715 0.0241949 -5.27359 -7.38818 -0.50601 -2.98898 -0.151275 1.69068 -0.147442 -1.36768 -1844.94 4.86098 -611.168 2.41544 22.112 1.72409 -201.144 -721.779 -44.2799 -251.499 -15.0929 -9.73421 -13.8997 -91.0281 -511.264 -1740.39 -0.218236 0.000412086 -1.22699 -0.71328 -0.357942 1.28941 -3.62032 0.00835722 -1.21948 -0.0412548 -0.760386 -0.0732213 -0.0228838 -0.0482136 0.07687 -0.0143078 54.2086 -0.281101 17.892 -1.07085 10.3196 -25.8159 -2.20001 -9.18169 -0.338866 -5.70947 24.9119 0.96846 8.28295 0.398447 5.42986 -44.9311 0.065403 -15.0874 0.0284314 -0.380347 0.0235478 -5.10383 -3.33425 -0.491568 -1.62276 -0.14694 1.64847 -0.143213 -0.90176 -1798.33 4.71647 -595.737 2.34538 21.4873 1.67315 -196.072 -699.605 -43.0275 -243.806 -14.6661 -9.43354 -13.5061 -88.2641 -495.365 -1680.19 0.189345 0.00656451 1.03347 0.577473 0.620728 -1.26378 3.11871 -0.0306441 1.08102 0.0337169 0.680973 0.210037 -0.0438048 0.199368 -0.0360739 0.165905 -45.8164 0.420238 -15.1679 0.968537 -8.7891 20.7978 2.47032 7.24244 0.659185 4.48872 -43.8159 -0.399317 -14.3594 -0.817636 -8.83268 38.6138 -0.250103 13.2184 -0.0860141 0.312351 -0.0817409 4.63275 5.99315 -0.940341 4.77528 -0.301606 -0.772858 -0.323958 3.43052 1521.67 -8.02394 505.105 -3.40857 -19.5589 -2.79646 166.948 562.69 47.2497 193.316 15.398 14.558 14.4041 68.2273 425.212 1447.18 0.181588 -0.000217482 1.0118 0.556014 0.61443 -1.23276 3.0118 -0.029805 1.04423 0.0327328 0.657991 0.0625173 -0.0426164 0.146616 -0.0352412 0.132929 -44.7047 0.408282 -14.8002 0.941298 -8.57717 20.1246 2.40084 7.00943 0.639601 4.34478 -42.9884 -0.388868 -14.0907 -0.796331 -8.66584 37.3765 -0.243255 12.7964 -0.0836584 0.30329 -0.0795043 4.48578 2.78488 -0.914831 3.62901 -0.293429 -0.755025 -0.315165 2.99755 1483.08 -7.79451 492.301 -3.31189 -19.0077 -2.71669 162.72 545.379 45.9223 187.386 14.9651 14.1312 13.9989 66.1451 412.063 1397.63 0.273812 -0.00507176 1.57642 1.05487 -0.223669 -1.45134 4.50439 0.00478125 1.4749 0.108365 0.893749 -0.359393 -0.0542175 -0.24865 0.120468 -0.210743 -69.9206 1.6253 -22.9103 1.98757 -13.287 37.9841 0.733771 12.993 -0.631235 8.08657 15.3398 1.4217 4.7142 1.87307 2.12804 55.7473 0.0440238 18.3696 0.00851666 0.944138 0.0160447 5.97394 -13.095 -1.16481 -7.13216 -0.378044 2.58045 -0.3813 -4.23591 2322.61 -34.0192 765.714 -12.0093 -41.1219 -11.0301 249.557 1027.6 18.0968 348.812 4.3903 -6.54004 4.63435 120.5 613.756 2042.34 0.261262 -0.0179403 1.54639 1.01487 -0.196218 -1.41883 4.33892 0.00463945 1.42046 0.105271 0.860808 -0.628792 -0.0527602 -0.33493 0.116831 -0.260913 -68.2909 1.57978 -22.3781 1.93171 -12.9805 36.7402 0.710754 12.569 -0.616647 7.82384 14.1691 1.38144 4.33428 1.81906 1.91864 53.8695 0.0427276 17.7494 0.00825427 0.917229 0.0155723 5.77125 -18.7311 -1.1335 -8.93527 -0.367889 2.50254 -0.371056 -4.78617 2265.18 -33.0655 746.809 -11.673 -39.9647 -10.7208 243.413 995.73 17.5476 338.011 4.25224 -6.41045 4.49006 116.781 594.021 1967 +14 -0.216082 0.0118242 -1.14246 -0.726312 -0.59521 1.30419 -3.8979 0.0487107 -1.48899 -0.00382783 -0.954809 0.504926 -0.112532 -0.0682716 -0.205393 -0.178117 43.3774 0.928417 12.7058 0.689063 6.25402 -27.7704 4.70173 -11.3365 3.08123 -7.58972 40.6848 0.134289 13.3999 0.163674 7.87096 -52.7413 0.389026 -19.3407 0.209469 -0.115562 0.15499 -7.67108 16.0989 -2.38236 0.34999 -0.90457 -4.35097 -0.916962 -3.20401 -1235.18 -20.3927 -380.297 -5.41931 -16.0322 -5.29744 -106.67 -796.4 85.2745 -306.18 27.4445 55.5428 29.5158 -130.353 -634.35 -1711.9 -0.209986 0.0118124 -1.11121 -0.705987 -0.579293 1.26836 -3.78914 0.04737 -1.4475 -0.00371664 -0.928216 0.497663 -0.109421 -0.0641631 -0.199719 -0.171865 42.1859 0.902835 12.357 0.670087 6.08257 -26.9987 4.57209 -11.0219 2.99627 -7.37917 39.5795 0.130586 13.0359 0.159184 7.65725 -51.2751 0.378323 -18.8034 0.203699 -0.112323 0.150725 -7.45817 15.7961 -2.31651 0.387515 -0.879572 -4.23078 -0.891622 -3.09985 -1201.2 -19.8307 -369.838 -5.27 -15.5906 -5.1515 -103.739 -774.321 82.9233 -297.697 26.6879 54.0115 28.702 -126.744 -616.748 -1664.12 0.297471 -0.0436914 1.69261 1.29191 -0.281036 -1.56372 5.35603 -0.198206 2.06694 -0.291977 1.41136 -1.91351 0.114768 -0.780803 -0.0350681 -0.60576 -64.3103 -1.60186 -19.0487 -1.60082 -9.41585 49.3519 -7.04194 18.5938 -4.54803 11.6481 19.0493 0.127967 6.00932 -0.152133 3.15433 72.4253 -1.71889 26.7494 -0.618596 -2.52277 -0.648291 10.7197 -61.5129 2.41748 -23.541 0.835532 -0.763462 0.748935 -9.85342 1831.67 34.5156 567.974 9.00212 34.7676 9.02546 162.819 1414.89 -126.435 514.294 -41.6294 -80.975 -44.2005 201.301 870.829 2248.5 0.286879 -0.0480903 1.65092 1.25121 -0.264252 -1.52331 5.18674 -0.192798 2.00268 -0.28402 1.36803 -1.97957 0.111507 -0.798904 -0.0342125 -0.612875 -62.631 -1.5583 -18.5553 -1.55733 -9.17606 47.8935 -6.84931 18.0482 -4.42376 11.3067 18.2151 0.124394 5.74058 -0.148404 3.00546 70.2329 -1.67202 25.9461 -0.601711 -2.45405 -0.630595 10.4018 -62.3364 2.34878 -23.7322 0.811797 -0.744771 0.727591 -9.86219 1782.94 33.5754 552.912 8.75783 33.8212 8.78053 158.535 1374 -122.978 499.481 -40.4921 -78.7641 -42.992 195.535 845.05 2176.79 0.197592 -0.0113856 1.04255 0.649727 0.687998 -1.2717 3.5645 -0.177905 1.30029 -0.0636407 0.770076 -0.48535 -0.0945825 -0.169032 -0.0378324 -0.027311 -39.5838 -2.00861 -11.696 -1.17445 -5.93054 24.8427 -2.98719 10.0992 -2.59981 7.23801 -47.0233 -0.115405 -15.7813 -0.196415 -9.54906 48.2306 -1.55879 17.1332 -0.52261 -0.499995 -0.558701 6.44424 -15.4658 -2.01004 -5.31015 -0.7494 -0.807238 -0.664092 -1.86864 1127.15 40.6561 348.96 12.9537 24.9882 12.5167 99.36 712.444 -52.9805 273.096 -18.5189 -46.6934 -19.7465 116.205 580.101 1563.6 0.192045 -0.0112956 1.01399 0.631597 0.669375 -1.23672 3.46528 -0.172999 1.26412 -0.0618886 0.748652 -0.476712 -0.0919765 -0.165954 -0.0367929 -0.0275105 -38.4953 -1.95322 -11.3745 -1.14207 -5.7677 24.1533 -2.90483 9.81925 -2.52812 7.03749 -45.7381 -0.112223 -15.35 -0.191014 -9.28805 46.892 -1.5158 16.6578 -0.508196 -0.486234 -0.543292 6.26553 -15.1399 -1.95466 -5.19726 -0.728749 -0.785059 -0.645795 -1.8283 1096.12 39.5347 339.355 12.5964 24.2992 12.1715 96.6267 692.711 -51.5199 265.536 -18.0083 -45.406 -19.2021 112.99 564.024 1520.07 0.00622819 0.0175587 -0.0278223 -0.0452177 0.309582 -0.132851 0.116907 -0.0576169 0.0432273 -0.0698214 0.0237392 0.769873 -0.00201214 0.275024 -0.0827829 0.17202 1.0764 0.809847 0.3819 0.733044 0.352251 -1.70867 -1.29678 -0.576148 -1.22075 -0.425138 -21.0914 -0.0311437 -6.96838 -0.0502186 -4.18512 1.60238 -0.518188 0.574072 -0.173274 -0.627328 -0.181804 0.219254 24.7577 -0.0360012 8.64466 -0.0197406 -1.74775 -0.0310886 3.14061 -30.841 -15.4434 -10.7657 -4.80071 -13.9901 -4.94102 -3.98524 -48.8081 -25.0743 -16.4531 -9.11435 -23.5447 -8.98165 -5.63495 19.3964 117.276 0.00704871 0.0194073 -0.0291428 -0.0418667 0.29728 -0.128045 0.122633 -0.0560014 0.0450436 -0.0678535 0.0249097 0.798111 -0.00191745 0.28394 -0.080452 0.177194 1.08635 0.787767 0.384755 0.713101 0.350868 -1.62131 -1.26029 -0.546702 -1.18656 -0.405072 -20.381 -0.030267 -6.73325 -0.0486374 -4.0439 1.63892 -0.503658 0.585376 -0.168416 -0.609646 -0.176707 0.222406 25.124 -0.0341772 8.75616 -0.0189131 -1.69853 -0.0299484 3.17078 -30.7425 -15.0223 -10.7228 -4.66995 -13.6094 -4.80639 -3.96224 -46.6925 -24.369 -15.7401 -8.85809 -22.8852 -8.72917 -5.39122 19.5897 118.066 -0.00203146 -0.00351017 -0.00360408 0.035744 -0.0013283 -0.0347102 -0.0377449 -0.0272967 -0.00419805 -0.0451639 -0.00340405 -0.154935 0.157088 -0.043923 0.142443 -0.00117972 0.131991 0.4907 0.0387242 1.00113 0.0851641 1.36189 1.37487 0.280315 0.653371 0.0941714 0.075085 -0.461673 -0.0828395 0.175575 -0.0345397 -0.515673 -0.246744 -0.0967527 -0.0967942 -0.408228 -0.0809411 0.0219419 -4.99297 3.33023 -1.50093 1.15965 3.01937 1.15683 -0.388306 -3.71243 -9.32312 -1.14282 -3.08807 -19.0132 -3.39969 -0.310938 39.0105 26.5124 9.72994 9.1983 12.6566 8.83327 0.851618 -6.23213 -30.0775 -0.00221451 -0.00397545 -0.00300148 0.0342509 -0.000385976 -0.0340271 -0.0388603 -0.0265497 -0.00480721 -0.0439277 -0.00374998 -0.162582 0.152744 -0.0466877 0.138501 -0.00353736 0.118797 0.477095 0.0344289 0.973435 0.0808054 1.31462 1.33677 0.269316 0.635219 0.0895647 0.0420668 -0.448938 -0.0908775 0.170684 -0.0397888 -0.520901 -0.239991 -0.100623 -0.0941418 -0.397053 -0.078727 0.0191194 -5.10805 3.23814 -1.54385 1.12759 2.93582 1.12484 -0.405741 -3.42868 -9.06465 -1.05003 -3.00245 -18.4872 -3.30547 -0.281405 37.7489 25.7776 9.39905 8.94334 12.305 8.58842 0.806859 -6.23569 -30.2178 0.016375 0.0283047 0.0262226 -0.283777 0.032393 0.273795 0.304404 0.022987 0.0972101 0.0537206 0.0560624 1.25017 0.217461 0.431675 0.291605 0.268659 -0.955854 -0.584963 -0.264713 -0.896896 -0.0664194 -10.8109 0.00100668 -3.594 0.257645 -2.25669 -2.08501 -0.989941 -0.513424 -2.03401 -0.297881 4.15947 0.211416 1.35203 0.0590391 0.491125 0.0546854 0.427425 40.297 4.6229 13.7525 1.55851 6.19746 1.58099 4.79651 26.8406 11.1629 7.96273 4.16082 17.0882 4.40206 2.00142 -309.662 -1.77253 -103.405 0.378887 3.61957 -0.406381 -34.5275 50.273 242.69 0.0178843 0.0321345 0.021372 -0.27179 0.0240705 0.268493 0.313696 0.0224034 0.100474 0.0523198 0.0581233 1.31346 0.211538 0.452382 0.283651 0.280851 -0.851135 -0.568295 -0.230942 -0.871586 -0.0481098 -10.4332 0.00236187 -3.46806 0.251544 -2.17795 -1.77365 -0.962591 -0.414578 -1.9775 -0.23879 4.20429 0.20604 1.36836 0.0575615 0.478309 0.0533349 0.433816 41.259 4.49698 14.0648 1.51607 6.02841 1.53792 4.89505 24.6128 10.8449 7.24058 4.04263 16.606 4.27721 1.77433 -299.598 -1.69718 -100.039 0.377863 3.53897 -0.385994 -33.4003 50.3255 243.951 0.237607 -0.0742611 1.15277 0.954224 0.808672 -1.40316 4.28113 0.00825408 1.54376 0.149 0.928159 -3.1817 0.0689234 -0.850437 0.173944 -0.409887 -43.7918 0.680914 -14.1536 0.994966 -7.87689 36.4624 0.03909 10.6523 1.01418 6.14292 -55.3463 0.0973822 -18.5274 -0.0678915 -11.1424 57.9037 0.129737 20.408 -0.0512292 1.43301 0.0351646 7.57282 -101.555 1.43478 -29.4027 0.563086 3.65697 0.559567 -6.85717 1247.2 -10.1295 409.182 -4.6368 -15.9061 -4.649 131.499 1045.46 6.80886 321.018 -1.33509 23.81 0.88131 88.1243 696.303 1664.13 0.229794 -0.0751673 1.12361 0.92523 0.791119 -1.36588 4.15166 0.00799382 1.49735 0.144836 0.900235 -3.15658 0.066972 -0.847876 0.169085 -0.411142 -42.6336 0.661788 -13.78 0.967151 -7.6701 35.4053 0.037125 10.3412 0.985551 5.96286 -53.9818 0.0946732 -18.0705 -0.0662659 -10.8675 56.2036 0.125864 19.8104 -0.0499127 1.39299 0.0340928 7.35221 -100.082 1.39414 -29.0348 0.54719 3.55481 0.543769 -6.81595 1213.74 -9.8436 398.213 -4.50669 -15.4604 -4.51855 127.981 1015.63 6.60403 311.832 -1.30429 23.1406 0.851112 85.5809 676.167 1613.11 0.301053 -0.102115 1.50201 1.32643 0.376443 -1.54357 5.42041 0.199515 1.7454 0.172151 1.09785 -4.39296 0.00228699 -1.56535 -0.0308078 -0.852055 -57.0748 2.64104 -19.4479 1.8078 -10.9123 50.6708 -3.88169 16.1539 -0.978551 9.66315 -25.8855 -0.0948731 -8.83261 0.259019 -5.4562 73.2955 1.86975 23.946 0.569049 1.66542 0.605468 7.62827 -140.404 0.0111117 -48.9546 0.00422504 -0.697897 -0.0373415 -17.7565 1625.65 -46.4895 552.353 -16.285 -30.4309 -16.6545 189.83 1452.71 -65.794 471.89 -27.5668 -12.5692 -24.0212 149.278 881.289 2075.59 0.29031 -0.105023 1.46569 1.28467 0.375281 -1.50377 5.24888 0.193947 1.68985 0.167299 1.06307 -4.39318 0.00212776 -1.56267 -0.0300722 -0.852891 -55.5972 2.56751 -18.9441 1.75722 -10.6317 49.174 -3.7763 15.6749 -0.952802 9.37606 -25.4865 -0.0922977 -8.69405 0.251392 -5.36882 71.0748 1.81759 23.2187 0.553159 1.61856 0.588564 7.3952 -139.106 0.0087664 -48.4629 0.00341451 -0.681067 -0.037004 -17.5533 1582.64 -45.1943 537.736 -15.8314 -29.578 -16.1907 184.806 1410.74 -64.0114 458.233 -26.8179 -12.2463 -23.3698 144.943 855.183 2008.43 0.26935 -0.0851484 1.31775 1.12019 0.635509 -1.46396 4.85179 0.110743 1.48873 0.149673 0.878886 -3.65467 -0.0803037 -1.29011 -0.154999 -0.983732 -50.0643 0.939513 -17.3197 1.31227 -9.64147 42.7997 -1.77139 13.5476 -0.0307151 7.47804 -43.5415 -0.120749 -14.7247 -0.069071 -9.16275 65.6164 1.06164 20.7737 0.292989 1.45091 0.31993 6.20555 -116.72 -1.73415 -40.4398 -0.646282 -3.32423 -0.597614 -14.4759 1425.89 -14.6377 489.427 -5.44478 -21.5022 -5.76591 171.666 1227.12 -26.7535 396.756 -13.3823 4.59984 -10.9927 124.194 789.017 1881.42 0.260218 -0.086793 1.28496 1.08568 0.624409 -1.42552 4.70259 0.107644 1.4425 0.145473 0.851509 -3.63853 -0.0781549 -1.28276 -0.150802 -0.97357 -48.7507 0.913133 -16.8647 1.27558 -9.3897 41.5498 -1.72371 13.1506 -0.030741 7.25743 -42.56 -0.117447 -14.3918 -0.0674999 -8.95399 63.6676 1.03195 20.154 0.284773 1.41023 0.310965 6.01856 -115.296 -1.68772 -39.9232 -0.628933 -3.2342 -0.581607 -14.2765 1387.83 -14.2251 476.358 -5.29161 -20.8997 -5.60388 167.078 1191.94 -26.0382 385.365 -13.0212 4.45622 -10.6974 120.616 765.999 1822.61 -0.00237604 -0.00635615 0.0292755 0.0689838 -0.538669 0.243903 -0.0457283 0.0393244 -0.0208315 0.0532357 -0.0134505 -0.285417 -0.00392853 -0.105514 0.0642717 -0.0616084 -1.12414 -0.64847 -0.340569 -0.610626 -0.216261 2.625 1.01212 0.869367 1.09765 0.575059 36.7711 0.432461 12.1093 0.304669 7.25662 -0.631668 0.354114 -0.261583 0.118922 0.479225 0.125409 -0.123102 -9.24749 -0.0858463 -3.30324 -0.0237683 1.36009 -0.0138083 -1.2474 32.1299 12.3825 10.1103 3.77622 11.6689 3.92417 3.12087 75.1593 19.7855 25.0348 7.21031 21.3032 7.18776 8.36255 -7.67523 -45.0813 -0.00293585 -0.00765103 0.0297837 0.0657549 -0.521437 0.236455 -0.050108 0.0382232 -0.0221529 0.0517408 -0.0142298 -0.308723 -0.00384481 -0.113003 0.0624688 -0.06616 -1.11811 -0.630745 -0.339611 -0.593956 -0.215548 2.52722 0.983749 0.836841 1.06705 0.553939 35.6755 0.420517 11.7481 0.296139 7.04017 -0.66513 0.344197 -0.271471 0.115593 0.465767 0.121898 -0.125504 -9.65365 -0.084001 -3.43267 -0.0232907 1.32194 -0.0136052 -1.28661 31.7175 12.044 9.99155 3.6731 11.3503 3.81696 3.08956 72.6009 19.2312 24.1808 7.00835 20.7092 6.9865 8.07619 -7.92253 -46.3749 0.000805231 0.00209967 -0.00924514 -0.0226486 0.171727 -0.0768083 0.0154264 -0.0143123 0.0130183 -0.0413507 0.0134787 0.0940279 0.104241 0.0335522 0.0227717 0.0047309 0.354982 0.429527 -0.0647211 0.789536 -0.168545 -0.862014 -1.47179 -0.301383 -1.04656 -0.072268 -11.7227 -0.161842 -4.21445 -0.273668 -2.66921 0.212793 -0.128899 0.142187 -0.0496347 -0.372682 -0.0476846 0.0963003 3.04394 2.21161 1.06174 0.768285 0.483941 0.752096 0.386178 -10.1458 -8.17666 0.0775759 -2.74798 -15.0123 -2.59428 2.32207 -24.6831 -28.2823 -8.52559 -9.93903 -20.1136 -9.9834 -3.04715 2.58383 14.9946 0.000979477 0.00250363 -0.00940346 -0.0216072 0.166244 -0.0744633 0.016773 -0.0139123 0.0132548 -0.0402016 0.0134682 0.101229 0.101372 0.0358939 0.0221526 0.00656432 0.353035 0.417728 -0.0602839 0.767806 -0.162244 -0.830267 -1.43104 -0.290385 -1.01758 -0.0686239 -11.3738 -0.157373 -4.08968 -0.266077 -2.59047 0.22291 -0.125297 0.143638 -0.04825 -0.362325 -0.046353 0.0954647 3.1677 2.15075 1.10174 0.747141 0.470784 0.731399 0.398652 -10.0148 -7.95204 0.0251041 -2.67249 -14.5991 -2.52303 2.24078 -23.8498 -27.4992 -8.23906 -9.66383 -19.5566 -9.70701 -2.9456 2.65676 15.378 0.00407092 0.0126115 -0.0689831 -0.138435 1.21704 -0.581062 0.0793486 0.00951242 0.0243605 0.0220511 0.00707657 0.567562 0.133345 0.176437 0.184103 0.0774458 2.64516 -0.458499 0.857181 -0.504048 0.557767 -5.26704 -0.0352144 -1.84377 0.382391 -1.25212 -83.0867 -0.290457 -27.699 0.388949 -16.7898 1.10032 0.086913 0.349001 0.0246149 0.200694 0.0179866 0.106838 18.4015 2.83307 5.86484 0.948422 3.91052 0.953721 1.78074 -75.5681 8.53325 -24.8376 3.2549 9.38664 3.34625 -8.14206 -150.8 -1.54507 -52.1301 -1.04112 6.67541 -1.59145 -18.6283 13.3946 84.5318 0.00524899 0.0152973 -0.0697951 -0.13188 1.17857 -0.563546 0.0887998 0.00928331 0.027601 0.0214963 0.00925511 0.616242 0.129717 0.19303 0.179083 0.0882084 2.62372 -0.445501 0.850943 -0.48977 0.553217 -5.06941 -0.0333328 -1.77527 0.372503 -1.20674 -80.6271 -0.28242 -26.8789 0.378471 -16.293 1.17496 0.0848158 0.374667 0.0240354 0.19564 0.0175945 0.115855 19.2584 2.75598 6.15817 0.92262 3.8039 0.927771 1.88353 -74.4615 8.29121 -24.4829 3.16286 9.12061 3.25169 -8.03048 -145.639 -1.48504 -50.3548 -1.00619 6.5039 -1.5415 -17.9996 13.9723 87.4352 -0.248627 -0.0264125 -1.50017 -0.813676 0.275657 1.32498 -4.48318 0.0251583 -1.39675 -0.00390796 -0.830393 -1.10645 -0.0602927 -0.480748 0.135992 -0.363925 56.9668 -1.31074 20.1168 -1.60778 11.7265 -31.1026 2.00939 -10.5075 0.63443 -5.65946 -18.8021 0.0400214 -6.06216 0.0484677 -3.39028 -60.6523 0.169019 -19.393 0.094964 -0.128414 0.109804 -5.91192 -35.052 -1.28788 -14.0604 -0.443088 2.87326 -0.401066 -6.24473 -1622.22 21.2458 -564.583 9.60467 26.6438 8.34194 -204.617 -891.881 33.2459 -301.033 15.9891 8.35868 12.5235 -103.02 -729.451 -2105.43 -0.241217 -0.0243929 -1.45993 -0.790061 0.265971 1.28905 -4.35452 0.0244783 -1.35654 -0.0037773 -0.806469 -1.04855 -0.0586074 -0.458351 0.132266 -0.348394 55.4168 -1.27443 19.5691 -1.56326 11.4075 -30.2221 1.95433 -10.21 0.617207 -5.49869 -18.2122 0.0389267 -5.87117 0.0472385 -3.28249 -58.934 0.164484 -18.8429 0.0923861 -0.124665 0.106818 -5.7437 -33.5042 -1.25189 -13.4788 -0.430706 2.79453 -0.389843 -6.00778 -1577.87 20.6567 -549.145 9.3387 25.9056 8.11081 -199.019 -866.846 32.3359 -292.583 15.5506 8.13344 12.1805 -100.129 -708.92 -2045.1 -0.166929 -0.0236368 -0.96384 -0.417548 -0.580663 1.19065 -3.01365 0.101563 -1.03329 0.0929522 -0.634732 -1.01333 -0.177316 -0.173273 0.0190105 -0.169698 36.5848 0.121657 12.4831 -0.593441 7.13928 -15.9752 -1.84529 -4.30616 -1.62387 -2.10521 39.6541 -0.118606 13.017 -0.00769287 7.81037 -40.7876 0.877198 -13.8931 0.308475 0.775816 0.326873 -4.84664 -32.3503 -3.76919 -7.29698 -1.29567 0.392949 -1.19366 -0.128623 -1041.66 -4.64368 -354.252 0.698451 8.77665 -0.373617 -123.622 -458.234 -37.9396 -133.811 -9.25997 -32.986 -11.6458 -31.2904 -490.642 -1438.86 -0.162747 -0.0239822 -0.936352 -0.406926 -0.563033 1.15731 -2.93432 0.0987491 -1.00606 0.0903697 -0.617998 -1.00652 -0.17244 -0.175548 0.018466 -0.169257 35.5583 0.118187 12.1329 -0.577188 6.93872 -15.5516 -1.79467 -4.19313 -1.57928 -2.05068 38.505 -0.11534 12.6395 -0.00756422 7.58386 -39.6967 0.852895 -13.5213 0.299931 0.754249 0.31782 -4.71684 -31.9063 -3.66554 -7.2453 -1.26004 0.381684 -1.16085 -0.175026 -1012.59 -4.51338 -344.368 0.679909 8.53678 -0.362577 -120.174 -445.919 -36.8985 -130.23 -9.0065 -32.08 -11.3264 -30.4647 -477.415 -1400.88 0.227147 0.031418 1.33437 0.662838 0.0553822 -1.26459 4.09864 -0.114504 1.20455 0.0870882 0.686835 1.33541 -0.073152 0.31505 0.235864 0.0847402 -50.6587 -0.403809 -17.9435 0.660299 -10.3741 25.3482 -0.621636 8.73249 -0.279392 4.65433 -3.77759 0.205105 -1.33216 0.662779 -0.752646 55.4626 -0.979937 17.0808 -0.314312 0.870844 -0.367896 4.7681 42.5123 -1.5402 11.4149 -0.606648 5.01568 -0.512045 2.00192 1442.47 10.8984 503.057 1.2028 -9.08777 2.38378 182.862 726.982 -7.66801 248.607 -6.64659 -2.26692 -3.90233 87.0792 667.112 1952.45 0.220988 0.030808 1.29732 0.64478 0.0534401 -1.22957 3.98654 -0.111342 1.17165 0.0846897 0.668084 1.30402 -0.0711292 0.308175 0.229361 0.0834945 -49.2565 -0.392637 -17.4469 0.64211 -10.087 24.6532 -0.604406 8.49302 -0.271626 4.52682 -3.65921 0.199448 -1.29068 0.644512 -0.729043 53.9411 -0.952872 16.6125 -0.30563 0.846856 -0.357735 4.63755 41.4548 -1.49761 11.1385 -0.589877 4.87739 -0.497885 1.95955 1402.58 10.5971 489.148 1.16942 -8.8376 2.31781 177.807 707.007 -7.45495 241.776 -6.46267 -2.20329 -3.79414 84.6861 648.785 1899.02 0.0202111 0.0174581 0.154839 -0.313201 0.0954837 -0.0509247 0.369622 -0.0954556 0.150193 -0.183061 0.057649 0.768023 0.008758 0.296955 -0.276429 0.0760759 -5.8566 0.331488 -1.89958 0.313078 -1.04883 -11.954 1.80029 -4.34126 1.58187 -2.68995 -6.45386 -0.533728 -2.22292 -1.21889 -1.42904 5.02394 -0.856255 1.9228 -0.290104 -1.64359 -0.295131 0.80868 24.7245 0.192421 9.11178 0.0695823 -5.85467 0.0161046 3.60908 166.556 -5.92032 54.7689 -1.94824 -5.54621 -2.09053 17.7623 -342.615 32.4353 -121.431 12.169 28.7971 11.0454 -45.4627 60.5624 230.992 0.0207414 0.0195343 0.148277 -0.302253 0.0887278 -0.0482699 0.369237 -0.0927936 0.149348 -0.177964 0.0580597 0.80108 0.00855928 0.306856 -0.26875 0.084853 -5.65154 0.322634 -1.83248 0.304751 -1.01075 -11.5801 1.75138 -4.20662 1.53878 -2.60658 -6.13496 -0.518982 -2.11461 -1.18504 -1.36139 4.97385 -0.832374 1.89951 -0.282015 -1.59783 -0.2869 0.796454 25.1928 0.188022 9.24412 0.0679723 -5.69204 0.0159698 3.63759 161.135 -5.76251 52.9789 -1.89635 -5.39908 -2.03472 17.1769 -332.318 31.555 -117.796 11.8384 28.0132 10.7457 -44.1115 59.69 229.033 0.0219968 0.0190416 0.168789 -0.341394 0.103177 -0.0542684 0.402204 0.0374048 0.136366 0.0849835 0.0483766 0.837205 -0.169433 0.259149 -0.161736 0.0600945 -6.38462 -0.111586 -2.26441 -0.707174 -1.32962 -13.0304 -2.48042 -4.37401 -1.77548 -2.57023 -6.97435 0.22323 -2.11952 -0.0599137 -1.24458 5.46647 0.342695 1.84802 0.130404 0.775104 0.113696 0.624947 26.9468 -3.58612 8.56183 -1.23343 -3.42149 -1.25548 2.56778 181.575 2.5242 63.3824 0.810758 13.8572 1.06329 23.0568 -373.47 -49.5877 -125.519 -16.9949 -35.5235 -17.0018 -42.3994 65.8951 251.442 0.0225577 0.0212618 0.161674 -0.329498 0.0959061 -0.0514296 0.401641 0.0364029 0.136144 0.0826871 0.0491901 0.872335 -0.164711 0.271422 -0.157218 0.0701108 -6.16179 -0.108193 -2.18617 -0.687326 -1.28312 -12.6236 -2.41116 -4.23737 -1.72589 -2.4895 -6.63075 0.217091 -2.01061 -0.0580303 -1.17995 5.41067 0.333512 1.82897 0.126896 0.754154 0.110653 0.618531 27.4382 -3.48619 8.73751 -1.19906 -3.32592 -1.22051 2.63442 175.68 2.44859 61.3343 0.786375 13.4685 1.03193 22.3182 -362.26 -48.2036 -121.751 -16.5203 -34.5318 -16.5272 -41.1256 64.9341 249.242 0.0416422 0.0298454 0.365306 0.27933 -0.397443 -0.384009 0.748352 0.118131 0.273382 0.0029931 0.161191 1.24964 0.750472 0.468395 0.213657 0.307838 -13.8823 2.11183 -4.46612 0.555575 -3.01301 10.6679 0.820717 3.73553 1.79498 2.34536 27.1185 1.56 9.35944 -1.32883 5.72674 10.1129 1.07529 3.59625 0.300602 0.0424987 0.312881 1.34676 39.5812 15.9267 14.2963 5.418 4.54365 5.39545 5.49673 395.419 -39.2023 129.337 -14.6607 -9.60107 -14.0604 41.1626 305.818 17.464 105.737 12.8448 35.6111 8.91443 37.6598 121.557 436.971 0.039848 0.027505 0.356583 0.270255 -0.384033 -0.374154 0.721882 0.114855 0.263882 0.00288368 0.155557 1.18298 0.729738 0.444739 0.207731 0.292894 -13.5251 2.05339 -4.35159 0.54006 -2.93529 10.3474 0.797615 3.62364 1.74512 2.27523 26.2867 1.51694 9.07332 -1.29229 5.55198 9.78138 1.04547 3.47937 0.292258 0.0410839 0.304195 1.30362 37.8067 15.4866 13.6742 5.26831 4.41764 5.24639 5.2691 384.997 -38.1173 125.934 -14.2551 -9.33264 -13.6713 40.0833 296.88 16.9734 102.651 12.4873 34.6221 8.66543 36.5633 117.729 422.295 0.369096 -0.347 1.19143 1.61207 1.20544 -1.19128 6.64269 0.266412 2.14396 0.253904 1.35964 -14.8098 -0.0304665 -4.79712 -0.166375 -2.83431 -45.3073 2.99333 -16.0357 2.43422 -8.56571 61.5692 7.1145 19.5935 4.24264 12.6277 -82.6154 0.413753 -27.4962 -0.391867 -16.283 89.8103 2.48895 29.3864 0.831854 2.42822 0.81659 9.35398 -472.105 -0.771226 -154.445 -0.214506 -3.67744 -0.262533 -49.5473 1290.8 -53.9265 449.923 -17.5709 -43.1214 -18.1994 162.617 1765.03 146.254 572.676 52.7031 88.5752 48.5228 179.107 1079.78 1775.26 0.355305 -0.345904 1.16615 1.55994 1.18584 -1.16255 6.42686 0.258967 2.07387 0.246748 1.31549 -14.581 -0.0297682 -4.72474 -0.161953 -2.79215 -44.2012 2.90976 -15.6419 2.36602 -8.35965 59.7242 6.91565 19.0036 4.12371 12.2489 -80.8026 0.402273 -26.8932 -0.381765 -15.9272 87.0387 2.41943 28.4769 0.808622 2.35986 0.793767 9.06243 -462.892 -0.752964 -151.456 -0.209614 -3.57956 -0.256315 -48.6048 1257.92 -52.4201 438.432 -17.0799 -41.9119 -17.691 158.446 1713.54 142.17 555.933 51.2316 86.0957 47.167 173.845 1047.34 1711.64 -0.358341 0.335932 -1.15283 -1.5542 -1.23461 1.18078 -6.44951 -0.350189 -2.066 -0.294822 -1.27443 14.3355 -0.0925087 4.90691 0.0105479 3.00718 43.8376 -3.32546 15.1 -2.48667 8.07031 -59.3604 -7.33325 -18.9733 -4.44823 -12.1705 84.5959 -0.222527 27.7602 0.342109 16.7775 -87.2005 -3.24222 -28.3915 -1.10627 -2.79334 -1.08932 -8.91757 456.964 -1.8409 155.079 -0.682186 0.367814 -0.610667 53.5111 -1248.92 60.3256 -427.435 19.0205 44.2172 19.8551 -148.784 -1701.72 -150.07 -553.718 -52.9156 -92.2385 -49.4492 -174.328 -1048.41 -1727.37 -0.345039 0.334689 -1.1282 -1.50408 -1.21347 1.15212 -6.24075 -0.340438 -1.99864 -0.286545 -1.23298 14.1101 -0.0898213 4.82829 0.0104172 2.95833 42.7644 -3.23279 14.7294 -2.41707 7.8763 -57.5841 -7.12849 -18.4032 -4.32373 -11.806 82.7035 -0.216327 27.1416 0.333341 16.4031 -84.5165 -3.15196 -27.5147 -1.07548 -2.71498 -1.05898 -8.63984 447.965 -1.78725 152.004 -0.66239 0.361067 -0.592846 52.4365 -1217.04 58.6436 -416.515 18.4898 42.9785 19.3013 -144.978 -1652.12 -145.883 -537.548 -51.4391 -89.6598 -48.0687 -169.214 -1016.98 -1665.85 0.365624 -0.343484 1.17905 1.59327 1.21537 -1.18789 6.5806 0.365357 2.21912 0.230624 1.33517 -14.6576 -0.198678 -4.96067 -0.178388 -2.93529 -44.8345 3.21444 -14.6243 2.41091 -7.9004 60.8527 5.89494 18.6815 3.49898 12.0212 -83.2859 -0.0467316 -27.6217 -0.657061 -16.7895 88.9728 3.38073 29.9711 1.20654 2.21693 1.17831 10.167 -467.229 -4.33742 -157.364 -1.48505 -3.93067 -1.43046 -53.4939 1277.32 -58.1542 421.606 -17.6961 -42.7112 -18.2393 137.554 1744.51 122.819 552.939 42.7464 74.2703 39.4475 163.629 1069.72 1759.97 0.352051 -0.342197 1.15385 1.54192 1.19503 -1.15911 6.36759 0.355185 2.14733 0.224116 1.29192 -14.4268 -0.193334 -4.88173 -0.173629 -2.88912 -43.7366 3.1248 -14.2678 2.34339 -7.71167 59.0324 5.72983 18.1184 3.40064 11.6603 -81.4387 -0.0455029 -27.01 -0.639617 -16.4166 86.2342 3.28663 29.0488 1.17298 2.15445 1.14552 9.8542 -458.021 -4.22066 -154.251 -1.44506 -3.82568 -1.39198 -52.428 1244.71 -56.5318 410.865 -17.2018 -41.5137 -17.73 134.064 1693.67 119.383 536.772 41.5502 72.1867 38.3427 158.804 1037.65 1697.27 0.0213329 0.0360197 0.0472257 -0.395396 -0.0113242 0.370194 0.396364 0.0801545 0.12509 0.111904 0.0683861 1.59129 0.0153518 0.571909 0.181163 0.355319 -1.74215 -0.692947 -0.477192 -0.539532 -0.091705 -15.0678 -0.965 -4.64905 -0.269405 -2.77209 0.938573 1.27819 0.227689 3.02382 0.138848 5.41513 0.728341 1.74675 0.238639 1.01796 0.252557 0.535645 51.2958 0.339476 17.9822 0.14232 3.85872 0.156564 6.5729 49.1246 13.2622 14.4819 4.14757 10.3571 4.38375 3.6223 -431.637 -20.9482 -137.251 -6.7727 -6.97221 -6.55899 -41.138 65.444 312.94 0.0232541 0.0409264 0.0406411 -0.379167 -0.0205183 0.362862 0.408068 0.0780077 0.129248 0.108921 0.0711161 1.67252 0.0150272 0.597869 0.176282 0.370604 -1.59382 -0.673153 -0.430154 -0.523926 -0.0680888 -14.5504 -0.936603 -4.4865 -0.260681 -2.67452 1.23751 1.24296 0.329772 2.94088 0.200119 5.46995 0.708829 1.7672 0.232248 0.990814 0.245791 0.544136 52.5344 0.33221 18.3713 0.139108 3.75475 0.152957 6.68701 45.8659 12.8835 13.4393 4.02881 10.0576 4.25846 3.3024 -417.782 -20.3363 -132.808 -6.57375 -6.75516 -6.36627 -39.7797 65.4806 314.489 0.00322002 0.0086398 -0.011455 -0.037158 0.190641 -0.0815976 0.0604541 0.0208802 0.0201303 0.0485362 0.0114611 0.379512 -0.145782 0.114139 -0.043743 0.0481632 0.44535 -0.499728 0.129446 -0.871306 0.0703712 -1.41027 1.73831 -0.453261 1.2063 -0.280389 -12.9943 0.00944365 -4.17865 -0.0375409 -2.39346 0.828668 0.189171 0.276824 0.0751479 0.439147 0.0700297 0.0905236 12.2115 -3.08851 3.80918 -1.07013 -0.923797 -1.05508 1.0943 -12.7804 9.4573 -3.91883 3.11635 16.5091 2.99579 -1.0634 -40.3439 33.0025 -13.1741 11.3556 22.8939 11.5474 -4.17326 10.0311 59.1366 0.00364695 0.00961402 -0.0122243 -0.0350395 0.183427 -0.0787536 0.0634388 0.0203174 0.0211388 0.0472184 0.0120936 0.394757 -0.141739 0.119568 -0.0425117 0.0519903 0.453666 -0.4858 0.132835 -0.847117 0.0727627 -1.35046 1.69071 -0.433712 1.17328 -0.26832 -12.569 0.00919207 -4.04108 -0.0364034 -2.31404 0.847775 0.184071 0.283294 0.0731142 0.427223 0.068139 0.0928083 12.42 -3.00285 3.886 -1.04045 -0.897792 -1.02582 1.12483 -12.8188 9.19371 -3.94284 3.02947 16.0507 2.91224 -1.07925 -38.831 32.0988 -12.6759 11.0447 22.2673 11.2312 -4.01225 10.133 59.5977 0.0226435 0.0381743 0.049692 -0.420316 -0.00323797 0.391538 0.420699 0.0310363 0.127723 0.0217451 0.0728956 1.68649 0.221734 0.550033 0.223352 0.32511 -1.83274 -0.534582 -0.633233 -0.342249 -0.249963 -16.0176 -0.0925423 -5.01339 0.136959 -2.96897 0.395852 -1.0655 -0.0042808 -0.277501 -0.0917909 5.74752 0.285572 1.80844 0.0892729 0.205161 0.0775044 0.526157 54.3647 4.71735 17.8684 1.58672 4.75447 1.56764 5.78914 51.6751 10.2616 17.7248 3.81095 6.61799 3.85042 6.28894 -458.846 -4.4249 -147.266 0.141118 0.682361 -0.808465 -45.1225 69.4607 331.943 0.0246791 0.0433757 0.0427224 -0.403079 -0.0132257 0.38379 0.43309 0.0302487 0.132266 0.0212557 0.0757782 1.7726 0.215721 0.579103 0.217314 0.342734 -1.67589 -0.519117 -0.579857 -0.332044 -0.220714 -15.4678 -0.0881127 -4.83874 0.134548 -2.8647 0.729258 -1.03605 0.110706 -0.26932 -0.020249 5.80542 0.278313 1.83131 0.0870151 0.200498 0.0755807 0.536307 55.6779 4.58941 18.3138 1.5437 4.62593 1.52514 5.94261 48.2318 9.96484 16.5541 3.70121 6.42092 3.73959 5.88226 -444.124 -4.26694 -142.508 0.150017 0.689685 -0.773713 -43.6408 69.497 333.579 -0.0902012 -0.125971 -0.47698 0.996609 0.256389 -0.22241 -1.65637 0.0759261 -0.544324 0.070099 -0.340706 -5.50346 0.014143 -1.98895 0.0489315 -1.2404 17.9808 1.12737 5.99483 0.709088 3.0466 37.9788 -2.73598 12.0698 -1.81006 7.72508 -17.9371 -0.292379 -5.61413 0.348841 -3.3273 -22.5437 0.663134 -7.46544 0.22882 0.597317 0.20639 -2.43949 -176.778 0.25241 -62.2151 0.0764146 0.981165 0.0876093 -22.8962 -510.78 -22.5402 -171.046 -8.39604 -14.6754 -7.89681 -57.2779 1087.95 -46.0136 352.668 -13.4809 -30.0163 -14.1797 110.266 -271.939 -1205.92 -0.0940474 -0.13739 -0.450487 0.955682 0.273311 -0.22355 -1.66781 0.0736673 -0.548514 0.0679014 -0.342959 -5.66748 0.0135027 -2.03943 0.0472836 -1.26951 17.2316 1.09456 5.74392 0.687708 2.90931 36.6741 -2.66495 11.6503 -1.76337 7.45871 -18.2621 -0.284421 -5.73275 0.337967 -3.39982 -22.4372 0.643358 -7.43273 0.222016 0.578459 0.200184 -2.43092 -178.599 0.240142 -62.7329 0.072501 0.947778 0.0833897 -23.0103 -491.882 -21.886 -164.703 -8.15346 -14.236 -7.66799 -55.1422 1053.02 -44.8293 341.283 -13.1394 -29.2503 -13.818 106.66 -269.086 -1198.35 0.10161 0.137564 0.610569 -1.03276 -1.13982 0.522475 1.862 -0.118045 0.601969 -0.108262 0.375613 5.99404 0.014792 1.94051 -0.104899 1.10137 -23.0536 -1.40543 -8.01479 -1.01744 -4.48024 -39.3619 2.92246 -12.4551 1.67643 -8.24232 78.3071 0.227745 25.8054 -2.30372 15.2201 25.3253 -1.04043 8.29689 -0.326171 -0.937311 -0.329881 2.63581 192.372 0.365363 62.9189 0.0959822 -2.16325 0.0907197 20.1529 655.234 28.1425 225.66 9.91892 20.8741 9.89172 80.1087 -1127.62 49.3488 -364.493 14.2436 27.2936 14.9317 -113.178 305.39 1338.24 0.105097 0.148557 0.580484 -0.990926 -1.1322 0.515283 1.86737 -0.114625 0.604433 -0.105013 0.376821 6.14231 0.0146321 1.99159 -0.101709 1.13387 -22.1662 -1.36496 -7.70874 -0.987564 -4.30376 -38.0209 2.84626 -12.0256 1.63341 -7.96205 76.9606 0.221571 25.365 -2.23891 14.9633 25.1384 -1.01025 8.24002 -0.316685 -0.909088 -0.32027 2.62141 193.716 0.360547 63.4017 0.0951261 -2.09729 0.090006 20.3374 632.384 27.3339 217.822 9.63438 20.2639 9.60793 77.347 -1091.63 48.0719 -352.794 13.8808 26.6023 14.5491 -109.495 301.581 1326.84 -0.0842224 -0.117841 -0.436065 0.951668 0.0220318 -0.0929219 -1.54719 0.0845829 -0.52501 0.0452776 -0.290924 -5.15135 -0.0444337 -1.71355 0.03399 -1.03115 16.4333 1.14526 5.49883 0.842852 2.61784 36.2662 -4.2887 12.5363 -2.51021 7.79928 -1.90253 -0.107077 -0.36893 0.256764 -0.0634794 -21.0604 0.742655 -7.1237 0.236985 0.375702 0.2539 -2.44284 -165.499 -0.986891 -55.1031 -0.285451 0.66787 -0.344246 -18.3302 -466.769 -22.7816 -156.686 -8.07763 -17.1098 -8.14277 -52.7426 1038.89 -75.9845 356.091 -25.0971 -43.6097 -25.0834 125.242 -254.063 -1127.57 -0.087947 -0.12881 -0.411305 0.912589 0.0443345 -0.0973051 -1.55906 0.0820926 -0.528864 0.0437768 -0.294024 -5.31079 -0.0434463 -1.76686 0.0327679 -1.06316 15.7382 1.11204 5.26547 0.817863 2.49479 35.0204 -4.17463 12.1078 -2.44406 7.53328 -2.63288 -0.104228 -0.619909 0.248487 -0.218622 -20.9715 0.720751 -7.09257 0.229978 0.363067 0.246405 -2.43152 -167.329 -0.964723 -55.7161 -0.279298 0.643414 -0.336468 -18.5365 -449.302 -22.1221 -150.813 -7.84432 -16.6048 -7.90766 -50.7572 1005.54 -73.9694 344.686 -24.4337 -42.4658 -24.4196 121.248 -251.493 -1120.99 0.0121361 0.010405 0.0909736 -0.170743 0.0534003 -0.0358629 0.221724 -0.0985509 0.0577714 -0.0991672 0.0177866 0.456634 -0.0050269 0.186402 -0.0214683 0.115358 -3.44167 0.272699 -1.24414 0.441409 -0.6847 -6.51656 1.82276 -1.88344 1.00548 -1.12492 -3.60963 -0.561242 -1.2888 0.380099 -0.92601 3.01271 -0.886118 0.861499 -0.297076 -0.889912 -0.321279 0.192604 14.6889 -0.102651 5.62252 -0.0473256 -0.450593 -0.0380023 2.35546 97.8842 -4.95782 34.6144 -1.63469 -8.14598 -1.55393 12.8459 -186.769 33.7679 -56.9584 12.8001 18.4352 12.4433 -15.3173 36.3116 138.135 0.0124061 0.0115398 0.0871906 -0.16475 0.0496359 -0.0341787 0.221062 -0.0958159 0.0580112 -0.0964057 0.0184084 0.474191 -0.00486432 0.191318 -0.0208475 0.118221 -3.32255 0.265337 -1.20165 0.429403 -0.660726 -6.31224 1.77289 -1.82321 0.978046 -1.0888 -3.43175 -0.545745 -1.22713 0.36973 -0.88477 2.9788 -0.861526 0.85427 -0.288832 -0.86513 -0.312365 0.192897 14.9231 -0.0993124 5.68071 -0.0458474 -0.437557 -0.0367817 2.36167 94.7247 -4.8241 33.5043 -1.59062 -7.92449 -1.51209 12.4385 -181.147 32.8443 -55.2288 12.4499 17.9324 12.1027 -14.8408 35.7537 136.777 -0.0580962 -0.0377374 -0.508266 -0.431621 0.488029 0.575412 -1.04317 -0.138479 -0.383266 0.0559207 -0.229028 -1.57311 0.535969 -0.544775 0.410442 -0.364572 19.319 -1.85418 6.4678 0.36717 4.3931 -16.4822 9.55454 -5.06776 5.19996 -2.9021 -33.2798 0.727773 -10.8655 0.790135 -6.51054 -14.0931 -1.26263 -5.03138 -0.487261 0.482871 -0.433185 -1.90741 -49.7523 11.3541 -17.0205 3.90322 8.68937 3.87538 -5.96339 -550.313 33.9638 -184.798 11.5885 -8.28603 11.4086 -62.8932 -472.477 179.938 -149.905 62.6981 97.4232 60.4976 -44.5987 -169.374 -594.985 -0.0554019 -0.0341306 -0.496538 -0.417398 0.47043 0.560788 -1.00454 -0.13463 -0.369381 0.054423 -0.220701 -1.4753 0.521223 -0.511594 0.399168 -0.343603 18.8296 -1.80272 6.30406 0.357351 4.28104 -15.9831 9.29167 -4.91303 5.05704 -2.81285 -32.2203 0.707711 -10.5186 0.768547 -6.30258 -13.6154 -1.22754 -4.8627 -0.473732 0.469956 -0.421144 -1.84466 -47.2255 11.0417 -16.1659 3.79583 8.45069 3.76876 -5.67037 -535.955 33.021 -179.978 11.2669 -8.06333 11.0919 -61.2535 -458.594 174.988 -145.484 60.9733 94.7457 58.8334 -43.271 -163.9 -574.14 -0.00769187 -0.00659642 -0.0574729 0.107896 -0.0339589 0.0230285 -0.140512 -0.0322645 -0.0267987 -0.0968127 -0.00336938 -0.289396 -0.255648 -0.0975984 -0.444088 -0.0551903 2.17434 0.161491 0.840476 0.551184 0.495048 4.11799 -0.223195 1.12606 0.0781014 0.543537 2.29581 0.443774 0.912887 0.303182 0.631285 -1.90915 -0.292895 -0.457409 -0.0837664 -0.876297 -0.0737613 -0.0283855 -9.3082 -5.42441 -3.12746 -1.818 -9.42138 -1.85194 -1.05656 -61.8406 -3.20387 -22.9024 -1.24965 -10.6106 -1.47581 -9.17528 118.025 -3.58358 34.7675 -3.06825 1.99178 -2.59709 8.28611 -23.0102 -87.5328 -0.00785924 -0.0073069 -0.0550882 0.104114 -0.0315839 0.021957 -0.140059 -0.031384 -0.0272103 -0.0941571 -0.00397475 -0.300339 -0.248609 -0.101219 -0.431852 -0.0574624 2.09918 0.156933 0.812162 0.535867 0.478198 3.98898 -0.217304 1.08981 0.0757511 0.525351 2.18332 0.431522 0.871306 0.294742 0.604019 -1.88736 -0.284901 -0.455171 -0.0814843 -0.85226 -0.0717566 -0.0311222 -9.4528 -5.27505 -3.17507 -1.76795 -9.16179 -1.80095 -1.0721 -59.8464 -3.11353 -22.1732 -1.21451 -10.3158 -1.43444 -8.88884 114.474 -3.48981 33.7091 -2.98541 1.93309 -2.5272 8.02371 -22.6539 -86.6578 0.0789962 0.0996675 0.450338 -0.734557 0.263986 -0.238512 1.44668 -0.0502414 0.457017 -0.0384808 0.261415 4.34611 -0.0223288 1.59033 0.0263282 0.98828 -17.0026 -0.520341 -6.10132 -0.386414 -3.269 -27.9921 2.21862 -8.8295 1.30968 -5.43602 -17.7328 -0.330438 -6.53648 0.168825 -4.06924 19.6724 -0.434242 6.34853 -0.161664 -0.316608 -0.130565 1.96533 139.518 -0.436081 49.5202 -0.132792 0.602992 -0.154822 18.4846 483.243 10.9567 170.038 4.17137 8.48576 3.97829 62.6776 -801.863 37.7777 -258.66 11.5427 21.6566 11.6761 -79.9234 237.199 1014.03 0.0815055 0.107941 0.428044 -0.70435 0.23894 -0.226545 1.44906 -0.0487338 0.458625 -0.0372241 0.262827 4.45999 -0.0215276 1.62443 0.025822 1.00788 -16.3462 -0.504724 -5.86969 -0.374408 -3.1394 -27.0297 2.1607 -8.52185 1.27595 -5.24664 -16.6366 -0.321238 -6.15365 0.16509 -3.83532 19.5111 -0.421166 6.30161 -0.156841 -0.306113 -0.126583 1.95458 140.627 -0.420123 49.8077 -0.127792 0.591026 -0.149216 18.5266 466.353 10.6305 164.145 4.04819 8.22612 3.86043 60.5372 -776.104 36.7985 -250.299 11.2467 21.1051 11.3759 -77.3011 234.096 1005.08 0.120274 0.146307 0.788356 -0.902041 -1.33034 0.372217 2.19635 0.0021668 0.653242 -0.0378936 0.373618 6.35165 -0.0124604 1.96539 0.0706835 1.25694 -29.8141 -0.457353 -10.7413 -0.432023 -6.18327 -34.3743 -0.760335 -11.3705 -0.221195 -6.93877 91.2927 -0.876415 29.6635 -0.828061 17.5214 29.8386 0.0482848 9.26269 0.00152165 -0.295621 0.0211454 2.6214 203.609 -0.209726 64.6648 -0.0769416 1.56401 -0.10687 19.4262 847.837 10.5772 299.13 4.00261 10.2218 4.36161 111.312 -984.686 -20.2358 -327.726 -8.34121 -8.38411 -7.71635 -108.666 359.611 1516.65 0.122723 0.155829 0.754466 -0.864927 -1.31548 0.368571 2.18777 0.00225615 0.652704 -0.0366082 0.373918 6.46395 -0.011889 2.00708 0.0690041 1.27991 -28.761 -0.443184 -10.3671 -0.41845 -5.9642 -33.1921 -0.735288 -10.978 -0.212126 -6.69887 89.52 -0.852131 29.094 -0.804075 17.1875 29.4846 0.0482978 9.16485 0.00192531 -0.285301 0.0210277 2.60254 204.089 -0.199111 64.9148 -0.0731753 1.5266 -0.102281 19.5691 820.069 10.256 289.399 3.88223 9.90838 4.23131 107.735 -953.047 -19.5996 -317.177 -8.08331 -8.09607 -7.47645 -105.155 353.922 1498.2 -0.113044 -0.142562 -0.680369 0.925262 0.738443 -0.257058 -2.06761 -0.00812176 -0.593652 0.0455919 -0.330933 -6.20228 0.00629987 -2.01383 0.17533 -1.13068 25.7067 0.414499 9.28472 0.569732 5.37682 35.2545 -1.23099 11.1641 -0.999818 6.95644 -50.8674 0.0582038 -16.8139 1.07226 -9.89106 -28.1043 -0.100362 -8.53255 -0.0169804 0.367708 -0.0297143 -2.29139 -198.957 0.0802444 -65.1971 0.0694671 3.65495 0.0371413 -21.0022 -730.808 -9.50111 -258.284 -3.41993 -12.5559 -3.58493 -95.8932 1009.86 -17.6918 326.59 -7.36586 -14.855 -6.20558 101.744 -338.798 -1447.36 -0.116066 -0.153068 -0.648671 0.886714 0.741331 -0.257019 -2.06596 -0.00805647 -0.595894 0.0440785 -0.3331 -6.33738 0.00588362 -2.0604 0.170204 -1.16088 24.752 0.401412 8.94564 0.552252 5.17686 34.0329 -1.20135 10.7722 -0.975387 6.7129 -50.2588 0.0564906 -16.6151 1.04147 -9.77744 -27.8286 -0.099025 -8.4651 -0.0169864 0.355258 -0.0293904 -2.28511 -199.962 0.072889 -65.5645 0.0658003 3.54798 0.0343693 -21.1458 -705.985 -9.20763 -249.584 -3.31498 -12.1761 -3.47543 -92.709 977.233 -17.2864 315.975 -7.19215 -14.5054 -6.06308 98.3906 -333.958 -1432.34 -0.0195132 -0.0337447 -0.031528 0.338785 -0.0373773 -0.32612 -0.362742 0.0741278 -0.118094 0.0578592 -0.0680387 -1.49041 -3.31914e-05 -0.532547 -0.0022753 -0.332727 1.14967 -0.737759 0.289194 -0.825799 0.0460448 12.9067 -0.829697 4.17958 -0.261647 2.63685 2.40099 1.23671 0.595394 -1.77195 0.223817 -4.95661 0.663873 -1.63146 0.22062 0.514179 0.235535 -0.530107 -48.0404 -0.0137105 -16.7751 0.00681628 -0.0637388 -0.00212894 -6.09527 -32.2872 13.9346 -9.02454 4.34692 15.6012 4.29118 -1.83895 369.691 -13.7241 121.325 -4.83829 -3.44284 -4.53215 39.1466 -59.9075 -289.253 -0.0213116 -0.0383075 -0.0257405 0.324484 -0.0274945 -0.319805 -0.373813 0.0720219 -0.121921 0.0561655 -0.0704601 -1.56581 -0.000124509 -0.556717 -0.00232231 -0.346906 1.0246 -0.718029 0.249678 -0.803682 0.0251417 12.4558 -0.80845 4.03234 -0.255629 2.54446 2.03229 1.20254 0.478068 -1.72351 0.157026 -5.01 0.64501 -1.65037 0.214352 0.499115 0.228847 -0.537148 -49.186 -0.0152883 -17.1365 0.00596237 -0.0643086 -0.00273496 -6.2022 -29.6243 13.562 -8.17686 4.231 15.1834 4.1768 -1.58342 357.679 -13.3769 117.368 -4.71603 -3.37081 -4.41803 37.8587 -59.9699 -290.753 -0.00307878 -0.00532096 -0.00571786 0.0545569 -0.000132506 -0.0530153 -0.057198 -0.0266072 -0.004656 -0.061399 -0.00179456 -0.234824 0.15925 -0.0697847 -0.0386951 -0.024581 0.209774 0.498101 0.0683106 0.747623 0.0581954 2.07876 1.38283 0.412169 0.737051 0.344227 -0.0146339 -0.464756 0.17031 -0.527672 0.185144 -0.781416 -0.240783 -0.131222 -0.0914469 -0.555099 -0.093651 0.0418145 -7.56716 3.37538 -2.3429 1.15969 -0.8231 1.12674 -0.665073 -5.90384 -9.46842 -1.94596 -3.26909 -14.206 -2.68518 -0.66706 59.5458 26.7833 14.5517 8.48929 14.3431 8.51482 1.22231 -9.44357 -45.5794 -0.00335484 -0.00602289 -0.00480039 0.0522863 0.00123859 -0.0519671 -0.0588764 -0.0258824 -0.00562217 -0.0597198 -0.00240916 -0.246346 0.154841 -0.0738633 -0.0376444 -0.0275116 0.189564 0.48426 0.0615537 0.72689 0.0535566 2.00677 1.34442 0.395867 0.716527 0.331697 -0.060955 -0.451938 0.150023 -0.513183 0.170671 -0.789232 -0.234223 -0.137476 -0.0889515 -0.539918 -0.0910961 0.0373133 -7.74012 3.28194 -2.40559 1.12759 -0.800748 1.09554 -0.689223 -5.46718 -9.20532 -1.79978 -3.17826 -13.812 -2.61046 -0.617017 57.623 26.0394 14.056 8.25331 13.9438 8.27818 1.15648 -9.44801 -45.7866 -0.0059544 -0.0166324 0.0256229 0.0508206 -0.32264 0.139384 -0.111803 -0.0180414 -0.0357379 -0.0335964 -0.0142907 -0.729673 -0.198288 -0.231249 -0.250293 -0.115696 -0.992176 0.644017 -0.323504 0.669631 -0.286223 1.92366 0.0823291 0.691282 -0.321604 0.49269 21.9861 0.0449666 7.23728 -0.0846313 4.33846 -1.53258 -0.164252 -0.498524 -0.0465246 -0.305486 -0.0399609 -0.160014 -23.4692 -4.2117 -7.57086 -1.41742 -5.31585 -1.41532 -2.3593 28.4357 -12.1609 9.38471 -4.56771 -12.6428 -4.65852 3.14297 54.9807 1.89082 19.3492 1.78243 -5.9179 1.87204 7.14541 -18.5523 -111.635 -0.00674655 -0.0184221 0.0269286 0.0473912 -0.310114 0.134439 -0.117346 -0.0175683 -0.0376519 -0.0327091 -0.0156559 -0.757229 -0.192854 -0.240776 -0.243432 -0.122065 -1.00301 0.625989 -0.327486 0.650879 -0.286361 1.83182 0.0793829 0.659149 -0.313222 0.471062 21.2556 0.0437091 6.99628 -0.0824845 4.19394 -1.56812 -0.159943 -0.51093 -0.0453147 -0.297415 -0.0389355 -0.164467 -23.833 -4.09628 -7.69932 -1.37858 -5.17013 -1.37654 -2.4068 28.3764 -11.8204 9.37078 -4.44002 -12.2888 -4.52832 3.14006 52.7226 1.82575 18.5656 1.72864 -5.76401 1.81592 6.8632 -18.7426 -112.435 -0.158483 -0.133686 -1.04952 0.329399 0.688969 0.401175 -2.87753 0.0843852 -0.988392 0.129533 -0.589426 -5.77122 0.243531 -2.13178 0.265634 -1.413 39.7656 1.52646 13.0932 0.743522 7.11584 12.5139 2.03096 4.74844 1.31324 2.98882 -47.3448 0.536084 -16.2543 -0.230995 -10.1359 -39.0192 0.723792 -13.3064 0.224344 1.1083 0.234007 -4.63016 -184.665 5.11561 -65.9811 1.64967 5.575 1.72049 -24.9165 -1131.55 -31.5096 -375.802 -11.3386 -16.8146 -10.9936 -123.229 358.104 40.8986 130.828 15.4511 26.6161 14.3953 51.6993 -469.813 -1772.14 -0.158093 -0.139361 -1.01218 0.311868 0.685045 0.385531 -2.83406 0.0819537 -0.973197 0.125793 -0.580489 -5.81058 0.236654 -2.1392 0.258117 -1.41383 38.5092 1.48327 12.6782 0.721866 6.88602 12.0072 1.97211 4.56304 1.27495 2.87289 -46.5539 0.521222 -15.9777 -0.225406 -9.95955 -38.2667 0.702891 -13.0482 0.217846 1.07623 0.227228 -4.53933 -183.782 4.97112 -65.5654 1.60301 5.41719 1.67188 -24.6979 -1097.3 -30.6199 -364.412 -11.0189 -16.329 -10.6834 -119.479 345.137 39.7164 126.178 15.0056 25.8425 13.9795 49.9186 -459.773 -1739.41 -0.101345 -0.0851263 -0.652684 0.303834 -0.314156 0.652419 -1.84153 0.111008 -0.579968 0.0800783 -0.351622 -3.68307 0.0369163 -1.15444 0.0598681 -0.721144 24.722 1.4172 8.53678 0.63852 4.72219 11.5594 -1.97446 3.54823 -0.867074 1.9888 21.2815 0.14131 6.29382 -0.538522 3.61815 -24.9774 0.97742 -8.04359 0.296324 0.68382 0.304349 -2.45761 -117.935 0.751414 -37.7668 0.26081 1.23218 0.275729 -11.5479 -703.402 -28.4769 -241.142 -9.91917 -13.7993 -9.72434 -84.1834 330.951 -35.8372 104.881 -10.9941 -15.1829 -11.0652 30.881 -300.781 -1133.91 -0.101408 -0.0894999 -0.628657 0.289389 -0.294657 0.631133 -1.81651 0.107871 -0.572635 0.0777498 -0.34718 -3.72402 0.0357848 -1.17014 0.0580818 -0.72983 23.9257 1.37733 8.26264 0.620082 4.56787 11.1246 -1.922 3.41129 -0.844618 1.9099 20.3242 0.13736 5.99669 -0.524226 3.44414 -24.5209 0.949783 -7.89986 0.287927 0.663878 0.29572 -2.41631 -117.704 0.728286 -37.7333 0.252798 1.19533 0.267308 -11.5659 -681.825 -27.6766 -233.755 -9.64054 -13.403 -9.45108 -81.6099 319.603 -34.8868 101.24 -10.7045 -14.792 -10.7733 29.7746 -294.58 -1114.23 -0.170632 -0.136328 -1.18947 0.253152 1.16713 0.386869 -3.09406 0.134965 -0.945754 0.10526 -0.588166 -5.86854 0.245944 -1.92438 0.145487 -1.13634 45.0907 1.77715 15.3435 0.838687 8.7293 9.61036 0.0449854 2.89331 0.00689352 2.23418 -79.9835 -0.607979 -27.0163 -1.08992 -16.2849 -41.937 1.17731 -13.246 0.3442 0.884892 0.381602 -3.91644 -187.605 5.16609 -61.8744 1.791 3.02605 1.69378 -20.2038 -1283.29 -36.609 -435.632 -12.2005 -18.9842 -12.0324 -149.163 274.947 2.44722 86.0459 -1.34181 1.289 -0.161707 24.8486 -504.836 -1876.25 -0.169323 -0.140558 -1.14949 0.238963 1.1478 0.372289 -3.03935 0.131153 -0.929965 0.102215 -0.57819 -5.8761 0.239023 -1.92781 0.141313 -1.13897 43.7107 1.7272 14.8742 0.814572 8.45988 9.20743 0.041347 2.76706 0.00495558 2.14399 -78.2165 -0.591262 -26.4176 -1.06052 -15.9237 -41.0565 1.14403 -12.9735 0.33444 0.8592 0.370798 -3.83989 -186.023 5.0207 -61.3661 1.74061 2.93916 1.64607 -20.0465 -1245.3 -35.5815 -422.741 -11.8579 -18.4419 -11.6945 -144.75 264.727 2.33387 82.7843 -1.32114 1.22002 -0.173146 23.8607 -493.401 -1838.27 -0.616003 1.58157 0.682658 -2.48807 -4.09358 -0.866157 -11.0671 -0.899807 -4.11177 -0.882154 -2.65762 67.3433 -0.998163 22.3777 -0.414981 13.5547 -25.711 -6.39842 -7.02182 -3.65554 -3.58467 -94.9305 -15.0461 -30.3724 -13.5068 -21.053 280.421 -1.44347 95.1006 -0.479259 57.5925 -149.543 -8.25957 -53.7998 -2.78216 -8.18698 -2.9369 -20.6099 2145.11 -20.602 713.708 -6.9526 -8.12557 -6.88026 237.048 730.149 123.089 215.077 38.9693 71.1288 40.4246 53.9756 -2720.5 -303.428 -885.773 -114.234 -269.73 -110.374 -280.144 -1797.42 523.273 -0.588789 1.56195 0.642322 -2.39777 -4.01932 -0.830523 -10.6696 -0.874714 -3.96733 -0.857388 -2.5655 65.9945 -0.970217 21.9302 -0.40305 13.2828 -24.5935 -6.21912 -6.69019 -3.55174 -3.39992 -91.8971 -14.6237 -29.3948 -13.1289 -20.3863 274.006 -1.40346 92.9176 -0.464022 56.2683 -144.585 -8.02928 -52.0359 -2.7046 -7.95724 -2.85504 -19.9465 2096.72 -20.025 697.618 -6.75784 -7.89117 -6.68751 231.71 702.254 119.641 206.525 37.8764 69.1106 39.2916 51.5909 -2637.52 -294.918 -858.665 -111.033 -262.187 -107.281 -271.506 -1740.32 550.289 0.31951 -1.2273 -1.3762 2.81154 5.06228 -0.251239 5.71093 0.578453 1.90936 0.698716 1.17948 -52.3543 0.499216 -17.4317 0.158515 -10.1654 52.0116 3.29603 15.1546 2.94606 6.88691 107.269 16.5681 34.6629 10.9829 22.7954 -346.72 1.69192 -112.963 4.11397 -66.816 77.0349 5.29132 25.8012 1.98123 6.42069 1.92997 8.65994 -1668.67 10.1456 -555.929 3.36715 2.83574 3.36513 -185.108 -1478.76 -65.873 -453.699 -20.3561 -59.4482 -20.4853 -126.744 3074.05 334.575 1007.44 122.928 222.967 120.873 321.879 925.114 -1715.8 0.29897 -1.22099 -1.31355 2.70912 4.967 -0.257772 5.44759 0.562188 1.82113 0.678949 1.12537 -51.4942 0.484978 -17.1457 0.15359 -10.0021 50.1081 3.20193 14.5782 2.86141 6.59838 103.834 16.1027 33.5464 10.6738 22.0679 -338.671 1.64503 -110.352 3.99814 -65.2764 73.9553 5.14258 24.7686 1.92566 6.23913 1.87577 8.31228 -1635.02 9.85585 -544.724 3.2709 2.74581 3.26894 -181.38 -1429.06 -63.9956 -438.176 -19.7743 -57.7441 -19.8998 -122.219 2980.14 325.185 976.584 119.48 216.699 117.483 311.955 890.981 -1716.03 -0.0955165 -0.460971 -2.57675 -4.56952 -3.46016 6.5876 -1.65622 -0.00998665 -0.11181 -0.0677783 0.230238 -19.1822 0.712581 -6.27943 0.388397 -3.54142 98.1266 -4.95896 31.4718 -5.02768 17.8187 -174.431 10.6483 -54.5868 5.21706 -32.1388 237.426 1.86096 78.5548 4.63677 47.2257 -22.1084 -0.110635 -3.41791 0.14339 -0.644464 0.245692 1.60635 -606.303 14.9548 -199.714 4.94612 8.04931 4.92949 -65.0651 -2796.94 87.8553 -913.035 33.3999 88.7441 33.2973 -292.919 -4999.61 174.62 -1604.49 73.1162 78.6257 72.161 -490.593 -264.098 -2275.78 -0.078215 -0.413771 -2.53651 -4.41235 -3.42024 6.42267 -1.47822 -0.00933185 -0.064255 -0.0652982 0.250865 -17.9216 0.693498 -5.86224 0.378369 -3.29709 96.0048 -4.81819 30.8013 -4.88475 17.4502 -169.023 10.3648 -52.8803 5.08064 -31.1288 232.773 1.80987 77.0204 4.51172 46.303 -20.3049 -0.104161 -2.92244 0.140566 -0.62118 0.240097 1.69801 -574.064 14.5544 -189.03 4.81382 7.84181 4.79764 -61.5431 -2730.89 85.3563 -891.598 32.453 86.2157 32.3532 -286.122 -4850.29 170 -1556.39 71.1692 76.6004 70.2384 -475.752 -246.045 -2153.48 0.577909 -1.04615 0.1836 1.1863 1.565 1.09518 10.4167 0.119189 3.98931 0.364857 2.64696 -44.4283 0.88427 -14.5789 0.444856 -8.57605 -7.01402 -1.07562 -2.27773 -0.42425 -1.17169 45.3183 5.24646 18.0226 4.3903 12.7861 -107.091 1.10449 -36.1026 1.35855 -21.7804 140.909 1.20975 51.7651 0.458884 3.50772 0.528179 20.5726 -1413.95 18.3806 -466.532 6.17739 8.99018 6.11184 -152.383 200.134 20.869 65.8685 6.7674 8.53378 6.4753 21.0441 1299.26 107.84 490.397 43.5673 89.431 42.0342 203.454 1694.57 1065.56 0.559819 -1.02232 0.183044 1.14902 1.52993 1.0625 10.11 0.115845 3.87274 0.3547 2.56998 -43.3093 0.859786 -14.2122 0.43248 -8.36084 -6.90609 -1.04652 -2.2438 -0.413157 -1.15736 43.981 5.10018 17.496 4.26806 12.4153 -104.413 1.07398 -35.1989 1.32064 -21.235 136.846 1.17587 50.2781 0.446057 3.41013 0.513432 19.9851 -1377.21 17.8716 -454.415 6.00632 8.73998 5.94259 -148.431 196.236 20.3041 64.6 6.58436 8.30995 6.30032 20.6512 1261.75 104.836 476.306 42.3548 86.9423 40.8643 197.649 1646.24 1027.46 -0.484126 0.871728 -0.138106 -0.965062 -1.54363 -0.815384 -8.72745 -0.213557 -3.13425 -0.471408 -2.04652 37.015 -0.846399 12.4592 -0.590793 7.3783 5.27469 0.514368 2.32548 -0.0381756 1.47147 -36.8708 -4.18543 -14.6913 -3.58264 -10.3024 105.592 -0.939822 35.2517 -1.21732 21.3031 -118.063 -2.03923 -41.4947 -0.714883 -4.43385 -0.78621 -15.3288 1177.96 -17.6397 395.302 -5.87724 -12.1595 -5.86335 133.554 -150.492 -10.1029 -61.159 -3.57346 0.363661 -3.36605 -27.8786 -1057.11 -86.151 -399.538 -33.4917 -72.966 -32.7161 -166.308 -1419.85 -910.218 -0.46922 0.851312 -0.137551 -0.935153 -1.5069 -0.791107 -8.47267 -0.207624 -3.04307 -0.458336 -1.9872 36.0708 -0.822983 12.1411 -0.574419 7.19018 5.19096 0.50059 2.2822 -0.0366791 1.44387 -35.7907 -4.06885 -14.2648 -3.48299 -10.0051 102.879 -0.913862 34.3458 -1.18342 20.7554 -114.679 -1.9826 -40.3074 -0.695037 -4.31092 -0.764391 -14.8915 1147.09 -17.1517 384.94 -5.71463 -11.8225 -5.70112 130.051 -147.513 -9.83204 -59.8679 -3.47752 0.345215 -3.27584 -27.245 -1026.74 -83.753 -388.11 -32.5601 -70.9374 -31.8061 -161.581 -1379.54 -878.823 -0.653333 1.1931 -0.226366 -1.39284 -1.49559 -1.33257 -11.774 -0.48409 -4.42114 -0.470264 -2.95373 50.6813 -1.0869 16.8965 -0.495511 9.94803 8.65332 -1.64473 2.64399 -0.669713 1.15674 -53.2005 -5.98767 -20.733 -4.58016 -14.5417 102.398 -1.28653 34.4492 -1.30432 20.9005 -159.258 -4.519 -57.7129 -1.62416 -4.48674 -1.70297 -22.4611 1613.09 -22.6253 537.873 -7.48479 -10.0018 -7.55394 179.435 -246.961 30.6661 -78.1281 10.0306 12.1204 9.67395 -23.2527 -1525.16 -123.32 -567.555 -51.3238 -94.0151 -48.2074 -230.796 -1915.18 -1165.61 -0.63239 1.16704 -0.226256 -1.34823 -1.46536 -1.29245 -11.4228 -0.470657 -4.2903 -0.457167 -2.86687 49.4282 -1.05679 16.4788 -0.481701 9.70268 8.53104 -1.59856 2.61039 -0.650398 1.14932 -51.6143 -5.8204 -20.1211 -4.45228 -14.1159 99.95 -1.25098 33.6245 -1.26776 20.3995 -154.627 -4.39362 -56.0407 -1.57912 -4.36184 -1.65574 -21.8143 1571.66 -21.9986 524.06 -7.27743 -9.72294 -7.34468 174.827 -242.358 29.805 -76.7193 9.74884 11.7701 9.40199 -22.8667 -1480.82 -119.878 -551.133 -49.8936 -91.3923 -46.8635 -224.168 -1860.2 -1121.61 0.0277681 0.0190759 0.245361 0.200807 -0.246423 -0.27235 0.498717 0.38003 0.158816 0.0900278 0.090709 0.79659 -0.000193868 0.23588 -0.171417 0.148319 -9.32547 2.71378 -3.03006 0.991545 -2.03176 7.66837 -7.12239 2.36028 -2.60202 1.2678 16.8077 -2.08098 5.64049 -1.58588 3.5859 6.73809 3.43464 2.18533 1.12899 0.822456 1.16705 0.694856 25.2085 0.0024697 7.77586 0.0531137 -3.62765 0.0484986 2.18146 265.635 -50.9202 87.4549 -16.0382 -18.1874 -16.1976 28.4532 219.823 -134.901 69.7921 -49.102 -48.8199 -45.5986 20.8346 80.9835 288.124 0.0265055 0.0173826 0.239635 0.194214 -0.237744 -0.265405 0.480478 0.369531 0.152929 0.087523 0.0872929 0.74986 -0.000208109 0.221116 -0.166711 0.139264 -9.08798 2.63877 -2.95315 0.964043 -1.97987 7.43666 -6.92621 2.28837 -2.53048 1.22865 16.2797 -2.02356 5.46342 -1.54222 3.47408 6.51178 3.33975 2.11145 1.0978 0.799575 1.13481 0.67108 23.9881 0.00198606 7.38622 0.0515067 -3.52805 0.0470192 2.06283 258.682 -49.5126 85.1689 -15.5948 -17.6829 -15.7498 27.7116 213.373 -131.185 67.7367 -47.7495 -47.4777 -44.3427 20.2155 78.3846 278.16 0.00800672 0.00712262 0.0596104 -0.119588 0.0334274 -0.0196468 0.146449 0.0357026 0.0591881 0.118939 0.0302841 0.313135 -0.180627 0.0852811 0.11146 0.0475967 -2.25435 -0.153018 -0.722426 -0.550789 -0.407116 -4.56393 -2.56649 -1.65843 -1.36437 -0.949718 -2.25579 0.191128 -0.715094 0.265432 -0.465588 1.99065 0.32399 0.758983 0.128902 1.07602 0.137629 0.317363 10.0785 -3.82808 2.95523 -1.31895 2.36713 -1.2691 0.718288 64.1082 3.04806 20.9143 1.08062 10.6085 0.681344 6.69805 -130.803 -49.8273 -46.3786 -17.7804 -26.6384 -17.3984 -17.4236 23.9974 92.2508 0.00822157 0.00795063 0.0570485 -0.115365 0.0308543 -0.0186042 0.146339 0.0347287 0.0588763 0.115675 0.0302502 0.326224 -0.175625 0.0901757 0.108405 0.0506397 -2.17474 -0.148678 -0.696611 -0.535466 -0.392221 -4.42034 -2.49537 -1.60672 -1.3265 -0.919852 -2.13715 0.185862 -0.676546 0.258194 -0.441437 1.97118 0.315151 0.74996 0.125378 1.0465 0.133866 0.312647 10.2612 -3.72209 3.0274 -1.28243 2.30225 -1.23395 0.749773 62.0088 2.96173 20.2256 1.05006 10.3134 0.661792 6.47503 -126.856 -48.4466 -44.9852 -17.2877 -25.899 -16.9162 -16.9041 23.6551 91.4735 -0.0140504 -0.0125071 -0.105086 0.210737 -0.0582762 0.0335467 -0.256945 -0.0324011 -0.0754678 -0.0319334 -0.0170096 -0.54958 -0.255852 -0.1583 -0.330675 -0.0550119 3.97445 0.185962 1.33065 0.203892 0.709925 8.04279 -0.253759 2.56364 -0.0512941 1.39519 3.93304 0.457357 1.36213 -0.278941 0.850088 -3.49238 -0.295654 -1.07557 -0.0892825 -0.293483 -0.0694929 -0.298276 -17.6858 -5.43098 -5.36864 -1.82519 -7.01876 -1.78853 -1.444 -113.026 -3.78281 -37.9553 -1.49674 -4.1399 -1.51035 -12.7498 230.511 -3.5163 74.8691 -3.22416 -0.0070477 -2.69197 23.6333 -42.0996 -161.848 -0.014417 -0.0139354 -0.100599 0.203323 -0.053811 0.0317547 -0.25666 -0.0315265 -0.0756726 -0.0310836 -0.0179278 -0.572026 -0.248822 -0.166477 -0.321586 -0.0610344 3.83465 0.180628 1.28375 0.19805 0.683999 7.7903 -0.247289 2.4826 -0.0502666 1.35035 3.72689 0.444724 1.29198 -0.271393 0.807065 -3.4574 -0.287672 -1.06652 -0.0868772 -0.285668 -0.0676363 -0.297039 -17.9954 -5.28175 -5.48657 -1.77504 -6.82584 -1.7394 -1.49296 -109.335 -3.67458 -36.7147 -1.45414 -4.02156 -1.46737 -12.3318 223.566 -3.42944 72.6063 -3.13883 -0.0142682 -2.62122 22.9141 -41.4917 -160.443 +15 -0.0081527 -0.0192818 0.0719481 0.21424 -1.44672 0.632283 -0.148975 -0.0362647 -0.0647476 -0.0579504 -0.0486523 -0.844847 -0.0117724 -0.356722 -0.123508 -0.262875 -2.96022 0.416275 -1.08416 0.460348 -0.708591 8.76922 -0.462143 2.97511 -0.703006 2.00618 94.2672 -0.401099 29.8071 -0.624684 17.4033 -1.98664 -0.321845 -0.79556 -0.111262 -0.513949 -0.118499 -0.353754 -27.005 -0.247601 -10.5906 -0.078216 -2.60588 -0.0980793 -4.58074 90.6888 -8.2392 32.2384 -2.54476 -9.12959 -2.85964 12.1433 269.866 -8.0065 91.4701 -3.26602 -13.2069 -3.38302 31.4739 -23.3934 -133.529 -0.00924973 -0.0219182 0.0729939 0.205079 -1.40091 0.612935 -0.156413 -0.0353025 -0.0668167 -0.0564068 -0.0496428 -0.88787 -0.0114401 -0.36901 -0.120082 -0.2689 -2.93923 0.404035 -1.07446 0.446849 -0.701322 8.4576 -0.450143 2.86945 -0.684019 1.93612 91.4428 -0.389925 28.9105 -0.607437 16.8786 -2.0327 -0.313299 -0.807288 -0.108307 -0.500251 -0.115342 -0.355257 -27.6486 -0.240612 -10.7617 -0.0760085 -2.53358 -0.0953109 -4.60906 89.4014 -7.99666 31.7536 -2.46945 -8.86162 -2.77558 11.943 260.929 -7.802 88.4419 -3.1821 -12.8517 -3.29532 30.4323 -23.6291 -134.906 0.00419721 0.00888626 -0.0228679 -0.0965404 0.513877 -0.198402 0.0760704 0.0439611 0.0291783 0.083766 0.0331683 0.387595 -0.00386889 0.0804713 0.157805 0.0334817 0.943767 -0.794731 0.311271 -1.11575 -0.0344644 -3.95292 0.931654 -1.4063 0.74599 -0.680613 -33.4795 1.39102 -7.97889 1.62676 -3.70725 1.01179 0.387576 0.371275 0.13387 0.737762 0.140901 0.147619 12.3714 -0.0813322 3.10355 -0.0314216 3.32233 -0.0313685 0.367749 -28.9422 16.0993 -9.58828 5.651 22.6303 5.14826 -3.15359 -121.662 18.4672 -42.5762 6.32234 14.7673 6.90459 -15.7011 11.899 64.5451 0.00462139 0.00993596 -0.0234807 -0.0925419 0.49734 -0.19219 0.0786834 0.0427445 0.0299479 0.0814375 0.0331982 0.403996 -0.00375942 0.0873435 0.153372 0.0380362 0.94272 -0.77208 0.311038 -1.08402 -0.0282758 -3.81512 0.905762 -1.35773 0.72527 -0.655915 -32.4678 1.35178 -7.73123 1.58096 -3.58905 1.02499 0.376849 0.374772 0.130164 0.717253 0.136998 0.14815 12.597 -0.079031 3.20818 -0.0305327 3.229 -0.0304809 0.421861 -28.6458 15.6404 -9.49161 5.48994 21.9868 5.00146 -3.12287 -117.688 17.9542 -41.1918 6.14712 14.3574 6.71272 -15.1952 11.9294 64.8272 0.00793591 0.0181582 -0.0627844 -0.200338 1.28979 -0.54903 0.144684 0.0394285 0.0353492 0.0362136 0.0147947 0.794797 0.00649608 0.1754 -0.00537543 0.056158 2.58462 -0.612013 0.983173 -0.50254 0.622024 -8.20075 0.451701 -2.95116 1.10521 -1.89812 -84.0395 -0.132845 -26.2986 -0.280738 -15.529 1.92803 0.349493 0.530594 0.13031 0.323055 0.117691 0.0994441 25.3969 0.136648 6.59193 0.0467677 -0.104821 0.0347643 0.944827 -79.1964 12.2521 -28.8971 3.97119 10.0185 4.24669 -11.3241 -252.378 7.88827 -89.0122 3.45413 21.5486 3.23986 -32.9011 22.6953 127.563 0.00892973 0.0205643 -0.0638355 -0.191826 1.24882 -0.532157 0.151284 0.0383718 0.0379278 0.0352765 0.016547 0.833723 0.00631287 0.190969 -0.00516548 0.0669152 2.56908 -0.594282 0.974607 -0.487889 0.616151 -7.91046 0.439908 -2.84795 1.07479 -1.83222 -81.5173 -0.128945 -25.5056 -0.272434 -15.0601 1.96733 0.340121 0.546991 0.1268 0.314682 0.114542 0.107186 25.9701 0.132794 6.83727 0.0454486 -0.100638 0.0337847 1.06288 -78.1287 11.8969 -28.4716 3.85586 9.72619 4.12371 -11.1352 -244.043 7.68531 -86.09 3.3642 20.9563 3.15555 -31.8317 22.8768 128.685 -0.0728914 -0.0849744 -0.432942 0.557567 -0.382113 0.396059 -1.28431 0.126839 -0.484651 0.0741191 -0.27813 -3.60336 0.01037 -1.35489 0.0262911 -0.918345 17.5939 1.09648 5.88987 0.683035 3.29618 22.8781 -2.92151 8.89456 -1.6004 5.43743 24.8485 -0.128558 7.46176 -0.0907702 3.82261 -16.926 1.08255 -6.14607 0.345848 0.604758 0.356963 -2.38363 -113.97 0.217853 -41.263 0.0680111 0.516719 0.0728731 -15.8737 -536.799 -23.6792 -179.601 -8.44652 -15.3036 -8.02296 -60.2847 704.634 -56.1242 262.101 -19.3087 -29.6474 -18.901 106.443 -198.15 -847.595 -0.0719925 -0.0853551 -0.418017 0.539095 -0.367003 0.383572 -1.2582 0.1232 -0.474366 0.0719428 -0.272339 -3.56004 0.0100767 -1.33617 0.0254929 -0.90416 17.042 1.06508 5.70513 0.663305 3.19189 22.1759 -2.83989 8.62435 -1.55594 5.2721 24.0057 -0.125064 7.20341 -0.0885592 3.68584 -16.5371 1.05148 -6.00232 0.335911 0.58695 0.346708 -2.32634 -111.979 0.211691 -40.5084 0.0660872 0.500955 0.0708114 -15.5631 -520.516 -23.0016 -174.153 -8.20488 -14.8625 -7.79342 -58.4564 683.577 -54.5573 254.307 -18.7704 -28.8255 -18.3739 103.302 -193.335 -828.149 -0.136947 -0.155297 -0.909022 0.764594 1.38437 -0.229143 -2.40887 0.136133 -0.825771 0.135316 -0.487462 -6.56361 -0.00745488 -2.24281 0.259988 -1.36518 36.9688 1.56659 12.8648 0.845473 7.72514 31.3808 -0.947149 10.3916 -0.365487 6.63259 -90.3606 1.08638 -30.5979 1.11238 -18.9237 -31.7289 1.1376 -10.7913 0.4111 1.10195 0.381655 -3.75482 -207.371 -0.157142 -70.3507 -0.0524865 5.40146 -0.0782013 -24.1951 -1128.22 -34.7515 -387.425 -12.5321 -20.1568 -11.5491 -136.899 966.592 -14.1216 322.388 -6.33873 -3.08019 -4.95248 107.198 -371.343 -1572.97 -0.134345 -0.153948 -0.880396 0.740021 1.34996 -0.224084 -2.35193 0.132226 -0.806162 0.131403 -0.475947 -6.44205 -0.00724459 -2.2008 0.252582 -1.33946 35.8643 1.52186 12.4813 0.821114 7.49468 30.4331 -0.921396 10.0774 -0.355998 6.43241 -87.961 1.05553 -29.7853 1.08056 -18.4204 -30.93 1.10493 -10.519 0.399305 1.07003 0.370688 -3.65971 -202.855 -0.152709 -68.8122 -0.0510059 5.24756 -0.0759945 -23.6621 -1095.13 -33.7602 -376.071 -12.1747 -19.5777 -11.2196 -132.894 938.028 -13.7433 312.854 -6.16761 -3.01038 -4.82008 104.024 -361.707 -1533.44 -0.132232 -0.155029 -0.827258 0.803528 1.00005 -0.194839 -2.32838 0.115822 -0.707145 0.00961905 -0.407455 -6.56526 -0.00715134 -2.03069 -0.199265 -1.17096 33.6287 1.63353 11.1917 1.01944 6.62341 32.968 -1.15752 10.5407 -0.9128 6.41848 -65.3279 -2.12239 -22.78 -1.99735 -14.7697 -30.6794 0.961235 -9.63552 0.343138 0.00181019 0.341802 -2.80452 -207.559 -0.15076 -65.9415 -0.0501714 -4.25591 -0.0741798 -19.6548 -1026.14 -35.8535 -341.977 -13.1394 -23.4294 -12.1966 -113.969 1015.37 -18.175 330.922 -6.95145 -14.1004 -5.75935 105.359 -359.122 -1538.5 -0.130269 -0.154898 -0.799772 0.776674 0.978379 -0.191313 -2.27814 0.112466 -0.692371 0.00922191 -0.399101 -6.46909 -0.00694976 -2.00318 -0.193719 -1.15584 32.5949 1.58674 10.8475 0.989976 6.41922 31.9512 -1.12623 10.214 -0.88818 6.21926 -63.6968 -2.06264 -22.2089 -1.94145 -14.3963 -29.949 0.933342 -9.40894 0.333191 0.000659265 0.331887 -2.74063 -203.573 -0.14651 -64.7064 -0.0487571 -4.13744 -0.0720878 -19.3101 -995.442 -34.8275 -331.745 -12.7636 -22.754 -11.8476 -110.558 984.93 -17.6904 320.979 -6.7662 -13.726 -5.60715 102.178 -350.173 -1501.91 0.000252191 0.000592812 -0.000391469 -0.00524617 0.020618 -0.00895183 0.00454427 0.0480677 0.00547555 0.0792342 0.0159065 0.025613 0.0181249 -0.0170147 0.164059 -0.0294944 0.016572 -0.512227 0.0280093 -0.617051 -0.102944 -0.214877 1.06092 -0.19964 1.12468 -0.0377574 -1.34298 0.0677769 0.88065 0.134414 1.22383 0.0603297 0.421869 0.0548916 0.143099 0.695389 0.156695 0.0412587 0.815055 0.381133 -0.265347 0.120342 3.45011 0.150725 -0.42736 -0.512384 10.423 -0.628545 3.38364 12.5563 3.51716 -0.525141 -6.61415 21.7564 -4.84525 8.32906 23.0723 8.08854 -3.47746 0.708846 4.03376 0.000271733 0.000639973 -0.000442261 -0.0050355 0.0199364 -0.00866911 0.00464986 0.0467107 0.00539916 0.0769973 0.0155046 0.0262332 0.0176128 -0.0160846 0.159425 -0.0283908 0.0173626 -0.497744 0.0276385 -0.599606 -0.0997791 -0.207523 1.03097 -0.193565 1.09292 -0.0364219 -1.3018 0.065865 0.856858 0.130625 1.18991 0.0606781 0.40996 0.0540279 0.139059 0.675757 0.152272 0.0403239 0.820286 0.370364 -0.2484 0.116942 3.35265 0.146466 -0.412115 -0.523524 10.1283 -0.619346 3.28796 12.2013 3.41771 -0.513171 -6.40092 21.1421 -4.69944 8.09388 22.4208 7.86015 -3.37614 0.706831 4.02325 0.0378351 0.0637374 0.0860542 -0.691441 -0.0202752 0.628118 0.673789 0.0777927 0.250166 0.128296 0.14408 2.73705 -0.00538561 0.942817 0.25407 0.546118 -3.44967 -0.661553 -1.34022 -0.925817 -0.714934 -28.3525 -1.91028 -9.9298 -1.02792 -6.20223 1.45812 3.21492 0.327528 3.40448 0.117752 8.91119 0.698677 3.19894 0.239973 1.14987 0.256806 1.22469 86.9265 -0.113088 29.6466 -0.0432016 5.37039 -0.045335 10.3284 104.768 13.7272 38.826 5.08087 19.1127 4.39165 15.6066 -873.048 -44.0549 -302.299 -17.5618 -25.1115 -16.0305 -108.706 104.505 513.007 0.0389766 0.0672342 0.0784955 -0.666729 -0.0279174 0.612838 0.674147 0.0756988 0.24959 0.124827 0.143948 2.77111 -0.00523283 0.953426 0.246996 0.55309 -3.24785 -0.642064 -1.26748 -0.898838 -0.673494 -27.4451 -1.85454 -9.61326 -0.997417 -6.00471 1.6848 3.12434 0.408758 3.30896 0.169204 8.82958 0.679849 3.16552 0.233505 1.11875 0.24987 1.20923 86.8128 -0.10988 29.5922 -0.0419767 5.22086 -0.0440491 10.2993 99.6844 13.3231 37.0193 4.93164 18.556 4.26214 14.9278 -846.195 -42.7739 -293.018 -17.0517 -24.372 -15.5644 -105.381 103.045 507.088 0.0245704 0.04244 0.0591663 -0.426401 -0.142165 0.421267 0.437586 0.0829067 0.138965 0.0353198 0.073816 1.82168 0.00891706 0.515305 -0.0934199 0.276995 -2.37371 -0.568353 -0.662131 -0.340074 -0.304893 -17.4827 -1.92772 -6.66034 -0.598775 -4.18431 9.35995 -1.89791 4.05314 -1.33515 2.61402 5.78738 0.737905 1.87133 0.280477 0.325602 0.256843 0.582744 57.8468 0.187616 17.3696 0.0647841 -1.94596 0.0447128 4.46428 72.1104 11.7483 21.4299 3.73757 7.10773 4.25302 5.3729 -538.318 -42.5669 -197.436 -18.2084 -14.7637 -16.2053 -78.3682 67.8714 336.574 0.0253166 0.044693 0.0541535 -0.410981 -0.143501 0.410973 0.437861 0.080632 0.139269 0.0344236 0.0742969 1.8428 0.0086655 0.525017 -0.0907116 0.283766 -2.23865 -0.551775 -0.620699 -0.329932 -0.282439 -16.9194 -1.87211 -6.44871 -0.580903 -4.05157 9.27003 -1.84411 3.99757 -1.29699 2.57585 5.73475 0.71765 1.85558 0.272756 0.317295 0.249794 0.578756 57.7388 0.182323 17.3892 0.0629563 -1.88953 0.0434527 4.50933 68.6892 11.4058 20.3619 3.62827 6.89603 4.12932 5.06613 -521.684 -41.3406 -191.376 -17.6848 -14.327 -15.7389 -75.9885 66.9267 332.653 0.0453372 0.0794228 0.0908451 -0.853828 0.748993 0.076265 0.808156 -0.085709 0.308729 -0.0988852 0.214956 3.41231 -0.0109015 1.23151 -0.104016 0.798207 -3.63006 -0.0890018 -1.0679 -0.0751488 -0.405662 -35.0089 3.33397 -12.964 2.2349 -9.06344 -48.6728 0.0303326 -16.4664 -1.05662 -10.0522 10.6916 -0.732706 3.91409 -0.229812 -0.838634 -0.240803 1.53797 108.39 -0.229037 38.146 -0.0719049 -2.15261 -0.0803196 14.0377 110.126 2.08806 33.8478 0.532342 1.81392 0.664946 9.28275 -1077.99 62.5393 -387.702 21.9716 40.9736 21.8145 -149 125.403 625.609 0.0468769 0.0839386 0.0817358 -0.823099 0.717347 0.0772594 0.81007 -0.0831543 0.30829 -0.0958917 0.213908 3.45804 -0.0105927 1.24424 -0.100943 0.804239 -3.39435 -0.0854704 -0.99323 -0.0719802 -0.367099 -33.8841 3.24201 -12.5518 2.17362 -8.77893 -46.9557 0.0298135 -15.8857 -1.02591 -9.69831 10.6066 -0.710837 3.87619 -0.222919 -0.813188 -0.233591 1.51894 108.316 -0.222549 38.0676 -0.0698678 -2.08896 -0.0780438 13.9762 104.305 2.00837 31.9858 0.510077 1.7414 0.639235 8.71703 -1044.75 60.8184 -375.804 21.3685 39.8542 21.2149 -144.466 123.765 618.876 -0.0460474 -0.080426 -0.101495 0.857959 -0.591302 -0.161961 -0.82033 0.0920419 -0.297511 0.131086 -0.215357 -3.45284 0.00426562 -1.02224 0.132519 -0.568763 4.06509 -0.122625 1.65675 -0.517434 1.16362 35.1802 -3.036 12.8982 -2.17568 8.9742 38.3929 0.289223 12.4818 0.620341 7.66593 -10.8505 0.787993 -3.83311 0.250013 1.12075 0.250299 -1.42987 -109.65 0.0894949 -33.8821 0.0248557 2.75158 0.0277803 -9.58318 -123.422 2.18486 -47.3161 0.811545 10.2109 0.833565 -20 1083.29 -56.3893 386.952 -19.6379 -39.7326 -19.3946 147.575 -127.255 -633.984 -0.0475019 -0.0847574 -0.0922357 0.827265 -0.564354 -0.160461 -0.821329 0.0893114 -0.297197 0.127187 -0.214182 -3.49415 0.00414433 -1.03979 0.128643 -0.580618 3.82016 -0.120154 1.56647 -0.503835 1.10426 34.0536 -2.95241 12.4889 -2.11602 8.69287 36.9741 0.280721 12.0163 0.601973 7.38104 -10.7561 0.764588 -3.79582 0.242558 1.08737 0.242827 -1.41334 -109.472 0.0869502 -33.9012 0.0241482 2.67107 0.0269891 -9.63988 -117.288 2.14334 -45.0945 0.795671 9.94316 0.816774 -19.1385 1049.96 -54.8411 375.098 -19.1004 -38.6474 -18.863 143.089 -125.521 -626.761 -0.0459937 -0.0803445 -0.100587 0.857885 -0.605552 -0.154703 -0.819507 0.0908477 -0.246903 0.0777947 -0.148213 -3.45011 0.00899376 -0.880985 -0.0023863 -0.433023 4.02748 -0.0472006 1.13978 -0.0278321 0.502315 35.1765 -3.43396 13.2942 -2.11561 9.23755 39.3205 -0.397104 12.826 -0.728594 8.32909 -10.8402 0.777531 -3.38804 0.249605 0.653185 0.251231 -0.97234 -109.572 0.188919 -30.9046 0.0607237 -0.0852 0.0550401 -6.56238 -122.267 0.652858 -36.6652 0.165112 0.250032 0.244389 -9.45895 1083.17 -64.5646 395.07 -22.39 -38.4995 -22.6021 155.166 -127.138 -633.463 -0.0474768 -0.0847432 -0.0912904 0.827131 -0.578101 -0.153439 -0.820768 0.0881497 -0.2481 0.0753998 -0.148984 -3.49285 0.00873887 -0.902982 -0.00245152 -0.448988 3.78233 -0.0468698 1.06368 -0.0280768 0.461387 34.0488 -3.33914 12.8732 -2.05768 8.94851 37.8723 -0.386217 12.3497 -0.708855 8.02479 -10.7482 0.754412 -3.36402 0.242158 0.633003 0.24373 -0.968972 -109.424 0.183565 -31.0174 0.0590026 -0.0855821 0.0534787 -6.70765 -116.14 0.654821 -34.7359 0.167573 0.263951 0.244312 -8.89234 1049.81 -62.7858 382.977 -21.7749 -37.4494 -21.98 150.463 -125.425 -626.361 -0.00969626 -0.0162111 -0.0195559 0.179204 -0.0239244 -0.162923 -0.172771 -0.0610407 -0.0682058 -0.0887672 -0.0387176 -0.696801 -0.0194055 -0.262806 -0.0905812 -0.163028 0.781897 0.485742 0.258205 0.767469 0.0820479 7.34786 0.914944 2.58707 0.12106 1.64845 1.52412 -1.79955 0.656126 -0.719649 0.477412 -2.28539 -0.53972 -0.856015 -0.179725 -0.785069 -0.200785 -0.349654 -22.1365 -0.408101 -8.02879 -0.128974 -1.91183 -0.161216 -3.11167 -23.7255 -9.94503 -7.86582 -3.30516 -15.6802 -3.30266 -2.58499 226.256 20.0421 78.6233 8.02368 3.52243 7.0444 28.5364 -26.8041 -131.198 -0.0100101 -0.0171618 -0.01764 0.172764 -0.0210639 -0.158975 -0.173047 -0.0593436 -0.0680051 -0.0863006 -0.038671 -0.706735 -0.0188573 -0.265286 -0.0880497 -0.164378 0.732057 0.471806 0.241636 0.745566 0.074082 7.11198 0.888624 2.50441 0.11725 1.59595 1.40982 -1.74877 0.613526 -0.699494 0.449356 -2.26607 -0.524712 -0.846976 -0.17473 -0.763251 -0.195196 -0.344866 -22.134 -0.396573 -8.01021 -0.125331 -1.8584 -0.156663 -3.09361 -22.4904 -9.65972 -7.45485 -3.21027 -15.2327 -3.2079 -2.44871 219.283 19.4662 76.2053 7.79326 3.41492 6.84186 27.6627 -26.4438 -129.772 -0.00398741 -0.0112429 0.018271 0.0149959 -0.131486 0.0531613 -0.0723765 -0.054731 -0.0256157 -0.0947092 -0.0207952 -0.486635 0.00634965 -0.146474 -0.18022 -0.0819297 -0.756597 0.951243 -0.23116 1.29072 -0.0753971 0.602903 -1.71083 0.214078 -1.20524 0.131619 8.54175 0.0495604 2.36609 -0.0706281 1.15443 -0.963121 -0.481987 -0.334574 -0.160266 -0.83365 -0.168034 -0.121294 -15.4946 0.133492 -4.83939 0.0501529 -3.79466 0.0495447 -1.40172 23.2279 -19.299 7.32121 -7.0079 -26.2061 -6.35619 2.15122 18.4415 -35.0425 6.44656 -12.8246 -24.674 -12.9821 2.3867 -11.3293 -70.5312 -0.00441475 -0.0122194 0.0190072 0.013308 -0.125764 0.0510563 -0.0750696 -0.05321 -0.0264779 -0.0920713 -0.0211699 -0.500098 0.00617009 -0.151435 -0.175154 -0.0850873 -0.760708 0.92417 -0.233147 1.25405 -0.0784548 0.559899 -1.66292 0.199244 -1.17154 0.122461 8.23496 0.0480954 2.27713 -0.068797 1.10843 -0.977481 -0.468591 -0.339036 -0.155814 -0.810429 -0.163364 -0.122545 -15.629 0.129717 -4.89399 0.0487348 -3.68798 0.0481436 -1.42629 23.0903 -18.7498 7.2877 -6.80851 -25.4616 -6.17527 2.14852 17.387 -34.0612 6.08395 -12.4657 -23.9842 -12.6184 2.2573 -11.3739 -70.6334 0.0102455 0.0171219 0.0206397 -0.189443 0.0260944 0.172022 0.182551 0.0658378 0.0576679 0.0790625 0.0303276 0.735919 0.0092572 0.206575 0.0614532 0.116691 -0.825247 -0.737652 -0.267151 -0.796763 -0.0757045 -7.76773 -0.887392 -2.73302 0.139994 -1.72798 -1.66369 -1.66425 -0.377577 -0.941623 -0.280997 2.41473 0.582044 0.778121 0.216318 0.700269 0.199717 0.241556 23.379 0.194705 6.98674 0.0676716 1.29972 0.0429688 1.80426 25.0411 15.075 8.19272 5.05929 16.2797 5.01921 2.63189 -239.185 -19.5474 -83.0775 -7.99997 1.78081 -7.04492 -30.0967 28.3208 138.597 0.0105756 0.018123 0.0186194 -0.182639 0.0230546 0.167853 0.182829 0.0640067 0.0578582 0.0768724 0.0305747 0.746349 0.0089958 0.211179 0.0597463 0.119673 -0.772683 -0.716586 -0.249829 -0.774021 -0.0676127 -7.51845 -0.861824 -2.64571 0.136448 -1.67291 -1.5416 -1.61715 -0.341547 -0.914828 -0.257704 2.3942 0.565854 0.772101 0.210294 0.680866 0.194164 0.240098 23.3749 0.189207 7.00886 0.0657607 1.26362 0.0417561 1.82691 23.7383 14.6445 7.76232 4.91475 15.8151 4.87587 2.49088 -231.815 -18.985 -80.523 -7.77002 1.73891 -6.84218 -29.1752 27.9391 137.084 -0.236134 0.155325 -0.903781 -0.983734 -1.14803 1.18668 -4.13814 0.0673897 -1.51242 -0.140257 -1.01777 6.56498 0.0199706 1.78307 0.0320687 0.829385 36.8164 0.0904158 11.8704 -0.712739 6.44649 -40.3835 -1.76723 -12.9437 -1.45112 -8.25638 74.9479 -1.12432 25.7581 0.121872 15.4763 -54.439 0.493968 -19.3389 0.264027 -1.37675 0.194096 -7.24518 207.416 0.420323 60.6888 0.131071 0.739961 0.167603 14.6468 -1124.19 -4.70274 -366.877 0.427172 11.5618 -1.00356 -116.969 -1243.98 -43.1675 -406.091 -13.4144 -35.507 -12.0164 -127.571 -636.739 -1321.87 -0.228186 0.153993 -0.881203 -0.952952 -1.12033 1.15458 -4.01002 0.0655457 -1.46594 -0.136204 -0.98674 6.44376 0.0194066 1.75418 0.0312234 0.818877 35.8363 0.0883207 11.5551 -0.692128 6.27659 -39.1811 -1.71628 -12.5572 -1.40928 -8.01024 72.9847 -1.0924 25.0825 0.118817 15.0706 -52.8026 0.480538 -18.7596 0.256748 -1.33705 0.188797 -7.02941 202.907 0.408454 59.4259 0.12737 0.720331 0.16287 14.3845 -1093.65 -4.57921 -356.92 0.411836 11.2255 -0.978337 -113.801 -1207.57 -41.9268 -394.19 -13.0274 -34.4864 -11.6693 -123.82 -617.886 -1279.57 0.303324 -0.197945 1.17094 1.30408 1.06579 -1.30712 5.31528 -0.0589603 1.83752 0.148692 1.12241 -8.36859 0.005527 -2.8204 -0.181424 -1.82746 -47.7008 -0.639031 -15.6158 0.937118 -8.75441 53.5335 2.74257 16.8598 2.30531 10.8222 -69.6117 1.40622 -24.6973 0.406275 -15.3249 69.9233 -0.392327 23.9173 -0.262242 1.4923 -0.1419 8.40386 -264.424 0.115737 -88.8821 0.0457486 -3.89866 0.0333093 -30.116 1456.56 16.7141 480.15 4.14553 -15.2579 5.08678 156.416 1649.05 65.4381 532.188 19.2479 54.9088 18.6167 163.252 817.841 1702.66 0.29304 -0.196458 1.14183 1.26322 1.04204 -1.2721 5.15006 -0.057375 1.78057 0.14437 1.08764 -8.21848 0.00537035 -2.76958 -0.176379 -1.79319 -46.4339 -0.621592 -15.2016 0.910004 -8.52351 51.9385 2.66371 16.3556 2.23904 10.4991 -67.8525 1.36628 -24.0696 0.394273 -14.9343 67.8157 -0.38195 23.1973 -0.255075 1.44907 -0.138138 8.15155 -258.768 0.112457 -86.9778 0.0444527 -3.79022 0.0323643 -29.4686 1417.05 16.2544 467.133 4.03278 -14.8138 4.94726 152.18 1600.77 63.561 516.578 18.6932 53.3341 18.0805 158.442 793.575 1647.9 -0.40159 0.29525 -1.647 -1.98549 -0.525766 1.55367 -7.03051 -0.184943 -2.26149 -0.237986 -1.39311 12.5137 -0.00431788 4.57152 0.0875396 2.85468 67.1271 -2.06133 22.0323 -2.4169 12.3352 -81.4774 -1.14228 -25.281 -2.16467 -16.0443 34.5205 -1.38744 14.6132 -0.432857 9.98128 -92.4578 -1.78794 -30.1426 -0.463828 -2.3361 -0.554266 -9.56742 395.724 -0.0900701 140.463 -0.0336581 1.96621 -0.0186176 52.5426 -2050.08 36.7281 -676.963 14.8528 43.8173 12.6929 -221.346 -2509.55 -37.3118 -802.09 -6.04956 -55.9592 -7.61233 -241.041 -1081.24 -2137.91 -0.386463 0.295965 -1.60923 -1.92054 -0.524954 1.51399 -6.7987 -0.17954 -2.18649 -0.230994 -1.34701 12.3506 -0.00419483 4.50603 0.0852462 2.81232 65.4087 -2.00172 21.4694 -2.3472 12.023 -78.9934 -1.10699 -24.5052 -2.10101 -15.5529 34.003 -1.34778 14.355 -0.419474 9.7929 -89.5544 -1.73585 -29.1935 -0.450187 -2.26775 -0.538057 -9.26435 388.548 -0.0875032 137.833 -0.0326999 1.91444 -0.018083 51.5071 -1995.79 35.6626 -659.048 14.4234 42.5507 12.325 -215.498 -2434.9 -36.1957 -778.163 -5.85481 -54.3267 -7.37477 -233.796 -1048.13 -2062.84 0.0143958 0.00864699 0.107868 -0.12594 0.0931635 -0.0885461 0.252105 0.0933241 0.123645 0.16481 0.0600883 0.360672 0.0240898 0.188266 0.19005 0.17462 -4.39324 0.0288057 -1.42244 -0.32875 -0.750169 -5.17682 -1.39421 -2.02272 -1.28292 -0.781106 -6.08291 0.71897 -2.72324 0.694998 -1.6818 3.31578 0.824778 1.45435 0.28474 1.45498 0.322217 0.722373 11.3449 0.506583 5.21635 0.160542 3.99995 0.202827 2.70474 134.139 -0.244693 43.8974 0.0907 7.04155 0.0946809 14.0796 -159.538 -29.5204 -59.5469 -12.2274 -27.0845 -11.207 -24.8928 38.7782 139.013 0.0138721 0.0081225 0.105091 -0.122655 0.0909655 -0.0861747 0.243956 0.0906816 0.119807 0.160145 0.0581822 0.344589 0.0234091 0.180977 0.184675 0.168501 -4.27463 0.0279497 -1.38409 -0.319504 -0.730096 -5.03617 -1.35491 -1.96747 -1.24675 -0.760213 -5.9252 0.698641 -2.65108 0.675324 -1.63718 3.21309 0.801425 1.41024 0.276678 1.4138 0.313095 0.700949 10.9005 0.492268 5.02753 0.156005 3.88681 0.197096 2.61443 130.461 -0.236922 42.6945 0.0884366 6.84346 0.0922925 13.6943 -155.146 -28.6882 -57.9034 -11.8827 -26.3208 -10.891 -24.2028 37.6035 134.632 -0.0317593 -0.0197905 -0.237167 0.276432 -0.193272 0.182665 -0.556212 -0.114757 -0.22426 -0.231648 -0.0758367 -0.825888 0.00704888 -0.273949 -0.455322 -0.0413369 9.65923 -0.0929674 3.32409 0.456996 2.06113 11.3628 1.83254 4.53079 1.31322 2.53075 12.6198 -1.5431 4.84742 -1.92075 3.43434 -7.31563 -1.01999 -2.78288 -0.355949 -2.05217 -0.38473 -1.16842 -25.9827 0.148177 -8.64151 0.0561769 -9.5827 0.0597945 -2.85217 -294.925 1.14108 -100.517 -0.100602 -10.0724 0.230773 -35.0236 350.174 39.5774 132.571 15.5749 28.581 14.9291 55.1735 -85.5573 -309.035 -0.0306106 -0.018629 -0.231049 0.26921 -0.188745 0.177784 -0.53829 -0.111503 -0.217185 -0.225085 -0.0732461 -0.789886 0.00684978 -0.261973 -0.442444 -0.037622 9.39816 -0.0902499 3.23413 0.444176 2.00531 11.0538 1.78096 4.40686 1.27628 2.46177 12.2937 -1.49947 4.72074 -1.86641 3.34352 -7.08958 -0.991064 -2.69777 -0.345855 -1.99403 -0.373823 -1.13323 -24.9822 0.143992 -8.30828 0.05459 -9.31168 0.0581055 -2.74172 -286.833 1.107 -97.757 -0.0984033 -9.78968 0.223635 -34.061 340.528 38.4632 128.91 15.1364 27.7768 14.5087 53.6433 -82.97 -299.328 0.161326 0.0683845 1.29448 1.26603 -1.01793 -1.53408 2.81782 0.313605 0.997253 0.0972412 0.589046 2.8001 0.0275212 1.04352 0.00633428 0.662926 -52.7593 2.73198 -16.8449 0.802645 -10.5951 51.9399 -3.82625 18.4564 -0.488246 10.4786 66.2028 2.00061 23.2092 1.18739 14.0404 37.0286 2.81772 12.8688 1.02854 0.952369 0.983488 4.64989 87.5233 0.578876 31.5205 0.202821 0.160292 0.137399 12.099 1611.29 -51.4943 522.468 -17.3685 -12.1148 -16.7957 164.267 1599.64 -69.7713 559.34 -28.2717 -2.70422 -24.7099 204.022 432.861 1455.72 0.153798 0.0593362 1.26479 1.22331 -0.978136 -1.49405 2.71215 0.304604 0.960354 0.0942836 0.567111 2.57134 0.0267428 0.964003 0.00601375 0.614103 -51.4087 2.65372 -16.4158 0.778866 -10.3242 50.3295 -3.7205 17.8866 -0.476414 10.1527 63.9724 1.94373 22.4319 1.15294 13.5701 35.7537 2.73687 12.4286 0.999058 0.923617 0.955269 4.49278 81.9036 0.562502 29.5777 0.197084 0.152786 0.13351 11.4042 1568.61 -50.0175 508.658 -16.8701 -11.7501 -16.3138 159.945 1551.5 -67.8484 542.543 -27.4916 -2.66815 -24.0293 197.916 418.624 1403.07 0.15921 0.126369 1.02269 -0.231714 -0.416845 -0.54988 2.79659 -0.0803568 1.03715 -0.011384 0.649715 5.32995 -0.013453 2.27301 0.0307213 1.60967 -41.6112 -0.989754 -13.3272 -0.624646 -7.65512 -9.50482 -1.35839 -2.92952 -1.30039 -1.92969 27.2218 -0.969092 10.4313 -0.515074 7.42079 36.8188 -0.639145 13.211 -0.266801 -0.000928711 -0.233044 5.03828 168.279 -0.282584 66.5888 -0.0978674 0.699172 -0.0892599 29.1978 1270.1 23.3743 412.678 6.24584 16.0348 7.59625 130.239 -292.713 -29.518 -93.1513 -10.1277 -28.0522 -9.37487 -27.3223 430.814 1648.12 0.155312 0.124238 0.992397 -0.22376 -0.4073 -0.533672 2.72284 -0.078058 1.00961 -0.0110198 0.632428 5.20963 -0.0130728 2.21891 0.0298819 1.57028 -40.4071 -0.961571 -12.9412 -0.606774 -7.43304 -9.20736 -1.31953 -2.83697 -1.26325 -1.86911 26.5254 -0.941637 10.1612 -0.500337 7.226 35.8247 -0.620837 12.8532 -0.259177 -0.000529705 -0.226372 4.90113 164.161 -0.274596 64.9202 -0.0951009 0.680019 -0.0867364 28.4442 1233.64 22.7094 400.825 6.06782 15.5772 7.38014 126.495 -283.849 -28.6741 -90.3184 -9.83777 -27.2514 -9.1064 -26.4813 419.047 1603.88 0.11563 0.0911224 0.731135 -0.233822 0.261781 -0.706317 2.0313 -0.161084 0.746612 -0.128329 0.427778 3.84467 -0.0108933 1.1885 -0.0287719 0.643448 -29.7471 -1.19175 -9.88463 -0.543308 -5.85213 -9.59426 2.40668 -4.5526 1.18274 -2.89973 -17.0424 -0.803055 -5.28083 -0.900054 -2.90218 26.7443 -1.3655 9.53713 -0.45947 -1.05411 -0.44265 3.61589 121.399 -0.228844 38.5518 -0.0717084 -0.566656 -0.0754972 11.6899 907.961 26.5635 302.282 8.47378 13.4321 8.80926 100.525 -295.498 47.8061 -126.812 15.5641 22.9419 15.4657 -62.08 312.938 1195.15 0.112848 0.0897111 0.70935 -0.226079 0.25258 -0.685817 1.97816 -0.156509 0.726941 -0.124669 0.416556 3.7605 -0.0105854 1.1631 -0.0279357 0.630187 -28.8837 -1.1579 -9.59767 -0.527776 -5.6821 -9.29982 2.33906 -4.41606 1.14964 -2.8129 -16.502 -0.780306 -5.11175 -0.874474 -2.80815 26.026 -1.32672 9.28016 -0.446419 -1.02402 -0.430072 3.51792 118.484 -0.222375 37.6345 -0.0696813 -0.550158 -0.0733629 11.4173 881.84 25.8093 293.585 8.2331 13.0489 8.55915 97.632 -286.669 46.4633 -123.067 15.1274 22.3003 15.0316 -60.2702 304.424 1163.26 -0.183307 -0.132488 -1.2744 0.0929077 1.21203 0.532144 -3.21496 0.123131 -1.03538 0.0646322 -0.578781 -5.56155 0.0252888 -1.70722 0.0746081 -0.929948 51.8807 0.806279 16.6487 0.556826 9.73033 3.82684 1.03255 0.904492 0.57165 1.2143 -79.0186 0.0442871 -27.9914 0.328213 -17.6712 -42.3056 1.00471 -13.8033 0.387872 0.453513 0.366949 -4.40072 -175.314 0.531455 -55.415 0.176733 1.51366 0.180539 -16.4684 -1583.84 -20.4401 -515.279 -5.29137 -15.4769 -6.63745 -163.143 118.015 21.8629 31.9109 7.77601 12.2844 7.61052 5.53774 -494.888 -1848.97 -0.17772 -0.127769 -1.23934 0.0912355 1.17627 0.517562 -3.12055 0.119671 -1.00493 0.0628348 -0.561702 -5.38389 0.0245744 -1.65212 0.0725194 -0.899546 50.434 0.783644 16.1847 0.541243 9.4593 3.73829 1.0037 0.885557 0.555767 1.18408 -76.7365 0.0430845 -27.1838 0.319063 -17.1618 -41.0788 0.976485 -13.4028 0.37697 0.440951 0.35664 -4.27285 -169.929 0.516441 -53.705 0.17174 1.47129 0.175438 -15.9547 -1539.48 -19.8655 -500.85 -5.1429 -15.0426 -6.4509 -158.578 115.083 21.2518 31.1452 7.55886 11.9428 7.39789 5.42798 -480.63 -1795.14 -0.0131225 -0.022407 -0.0224927 0.230339 -0.0318259 -0.216203 -0.23401 -0.0588121 -0.0761742 -0.0791029 -0.0429497 -0.963773 -0.0191453 -0.349706 -0.237458 -0.215833 0.895437 0.499701 0.24798 0.42453 0.0973992 9.44253 0.783164 3.05057 0.150284 1.98866 2.02404 -1.81603 1.02234 -0.854648 0.695149 -3.09627 -0.521634 -1.0175 -0.170264 -0.702476 -0.177386 -0.327811 -30.6247 -0.402647 -10.8172 -0.127141 -5.00309 -0.158829 -3.99587 -27.1305 -10.2375 -8.02348 -3.41008 -8.70957 -3.69543 -1.97007 290.735 17.6905 95.4012 6.85292 4.4177 5.92955 30.8024 -36.3192 -179.323 -0.0135898 -0.0237825 -0.0199132 0.221868 -0.0278118 -0.211029 -0.234752 -0.0571898 -0.0764835 -0.076927 -0.0432295 -0.97878 -0.0186046 -0.353948 -0.230788 -0.218228 0.830573 0.48528 0.227752 0.412224 0.0865944 9.13542 0.760367 2.95074 0.145484 1.92402 1.86528 -1.76482 0.959147 -0.830755 0.654736 -3.07331 -0.507241 -1.01035 -0.165571 -0.683147 -0.172495 -0.325809 -30.6476 -0.391275 -10.8085 -0.12355 -4.86256 -0.154343 -3.98257 -25.5587 -9.94205 -7.52769 -3.31158 -8.45715 -3.58896 -1.82424 281.692 17.1769 92.4255 6.65401 4.28149 5.75703 29.8358 -35.8591 -177.508 -0.00159752 -0.0027348 -0.00286751 0.028143 -0.00236284 -0.0266666 -0.0284814 0.0690441 -0.00742602 0.0870638 -0.0103884 -0.117583 -0.00680555 -0.0482745 0.107736 -0.0366203 0.114308 -0.882355 0.0408624 -1.38025 0.0780914 1.15375 -1.2098 0.10975 -0.646026 0.0794955 0.147919 3.79095 0.0614782 -0.667158 -0.0432758 -0.376818 0.605132 -0.10764 0.201747 0.7629 0.204429 -0.0245811 -3.73583 -0.143115 -1.43752 -0.0537724 2.26429 -0.0524207 -0.588841 -3.46497 17.9482 -1.21213 6.55136 28.0806 5.93431 -0.445062 35.5242 -24.6551 6.25474 -9.58521 -13.1077 -8.3892 -1.66015 -4.41989 -21.8442 -0.00165287 -0.00289834 -0.00255343 0.0271126 -0.00192265 -0.0260253 -0.0285583 0.0670885 -0.00751131 0.0845967 -0.0102739 -0.119325 -0.00661328 -0.0486037 0.104687 -0.0366039 0.106336 -0.85746 0.0381227 -1.34129 0.0749195 1.11631 -1.1757 0.105015 -0.627838 0.0762372 0.131563 3.68383 0.0556281 -0.648337 -0.0445431 -0.373907 0.587992 -0.107188 0.196032 0.741282 0.198638 -0.024757 -3.73676 -0.139071 -1.43251 -0.0522532 2.20021 -0.0509397 -0.584144 -3.27054 17.4418 -1.14562 6.3665 27.2879 5.76688 -0.421677 34.4212 -23.9601 6.04442 -9.315 -12.7387 -8.15275 -1.62477 -4.36288 -21.6168 -0.00572325 -0.0161907 0.0262509 0.0273037 -0.220046 0.0914739 -0.103905 -0.0503354 -0.0291735 -0.043103 -0.011315 -0.700849 -0.00822932 -0.203518 0.0130878 -0.0969168 -1.08713 0.790078 -0.395913 0.655091 -0.293398 1.1027 -1.17768 0.403615 -1.62194 0.288114 14.3026 -0.0255946 4.49413 -0.00338371 2.5677 -1.38276 -0.444187 -0.413657 -0.165091 -0.381994 -0.149363 -0.105302 -22.3158 -0.173088 -6.81354 -0.0603566 0.268042 -0.0394251 -1.8552 33.3765 -15.993 11.8177 -5.32168 -13.2435 -5.5243 4.40674 33.7811 -24.0068 12.0562 -9.79645 -33.164 -9.12165 4.55084 -16.266 -101.436 -0.00634129 -0.017602 0.0273177 0.0247067 -0.210931 0.0880186 -0.107811 -0.0489499 -0.0306393 -0.0419402 -0.0123847 -0.720342 -0.00799701 -0.210907 0.0126808 -0.102081 -1.09322 0.767473 -0.397027 0.636292 -0.292599 1.03404 -1.14502 0.379525 -1.57663 0.272119 13.8039 -0.0249648 4.33523 -0.00352579 2.47582 -1.40372 -0.431958 -0.422063 -0.160537 -0.371684 -0.145256 -0.109082 -22.5116 -0.168202 -6.89732 -0.0586526 0.259687 -0.0383128 -1.89544 33.1824 -15.5354 11.7341 -5.16931 -12.8634 -5.36629 4.36611 32.0563 -23.3413 11.4549 -9.52456 -32.2375 -8.86855 4.33277 -16.3332 -101.595 -0.164426 -0.0309464 -0.928124 -0.377328 -0.576604 1.12459 -2.88328 0.0634699 -1.01265 0.0326925 -0.692404 -1.28907 0.007344 -0.806931 0.101325 -0.763365 37.7883 0.470861 12.4174 -0.223675 7.10683 -15.4899 -0.832543 -4.10054 -0.937485 -2.181 37.6335 -0.461272 11.8055 -0.778368 6.88468 -37.9386 0.489047 -13.1162 0.157471 0.185002 0.203586 -4.6734 -40.5295 0.154357 -21.4564 0.0437527 2.11798 0.0645161 -12.4369 -1153.67 -12.5193 -381.25 -4.27712 1.53269 -3.36258 -124.829 -477.155 -19.7352 -138.011 -6.80667 -21.4432 -6.11465 -32.679 -443.79 -1373.22 -0.159294 -0.0289078 -0.903026 -0.365529 -0.562117 1.09335 -2.79754 0.0616994 -0.982613 0.0318031 -0.671974 -1.22817 0.00713663 -0.775945 0.0984852 -0.736872 36.7435 0.457732 12.0742 -0.217175 6.91069 -15.0288 -0.808632 -3.97677 -0.910674 -2.11448 36.629 -0.448181 11.4918 -0.756227 6.70218 -36.8292 0.475429 -12.7331 0.153091 0.180076 0.197904 -4.53714 -38.8695 0.149998 -20.678 0.0425173 2.05862 0.0626942 -12.0278 -1121.54 -12.1691 -370.634 -4.15751 1.48572 -3.26876 -121.354 -463.192 -19.1697 -133.949 -6.61128 -20.8307 -5.93899 -31.6999 -430.922 -1332.53 -0.269904 -0.0205101 -1.68296 -1.01384 0.694746 1.41395 -4.72401 -0.0852088 -1.62392 0.00806465 -0.976464 -0.791183 -0.0171286 -0.380075 0.113605 -0.275988 68.5671 -0.984925 22.8867 -0.927955 13.4107 -41.5833 2.17389 -11.8293 0.308943 -6.63561 -45.1367 0.965913 -13.1794 1.40908 -7.56099 -62.1201 -0.858615 -21.1678 -0.287721 -0.0957989 -0.269199 -7.37857 -24.205 -0.360224 -10.5227 -0.122279 2.38175 -0.121704 -5.24393 -2093.8 14.712 -699.166 4.78949 13.4026 6.38326 -233.932 -1280.57 37.5909 -387.24 15.9422 0.483093 14.2277 -102.466 -726.428 -2144.28 -0.259484 -0.0132361 -1.64189 -0.978653 0.664735 1.37711 -4.56601 -0.0826696 -1.56983 0.00803428 -0.943896 -0.628055 -0.0166439 -0.322266 0.110529 -0.239881 66.7615 -0.956089 22.284 -0.9007 13.0586 -40.274 2.11469 -11.4496 0.302061 -6.41998 -43.5229 0.938955 -12.6926 1.37011 -7.27813 -60.1498 -0.8332 -20.4977 -0.279196 -0.0913591 -0.261188 -7.14588 -20.5609 -0.350029 -9.23561 -0.118819 2.31725 -0.118259 -4.76379 -2037.32 14.2758 -680.307 4.64701 13.0028 6.19604 -227.623 -1241.63 36.5745 -375.365 15.5094 0.507385 13.8423 -99.2503 -704.015 -2072.85 0.197366 0.0387802 1.11643 0.483562 0.372744 -1.16447 3.46088 -0.0581955 1.05378 0.0850537 0.589539 1.61594 0.00554723 0.342461 0.290664 -0.0374063 -45.4553 -0.831551 -14.9848 0.0523156 -8.68725 19.8518 0.871488 5.38538 0.696344 2.5697 -24.3449 1.03359 -8.08094 0.931875 -5.31751 45.5386 -0.429174 14.3246 -0.168284 0.86854 -0.204244 4.18283 50.8125 0.11674 12.8295 0.039084 6.12804 0.0546715 1.41892 1387.74 20.4555 459.581 7.23363 2.56727 5.92923 151.171 611.53 21.277 179.551 7.67052 17.1055 6.22437 43.815 532.692 1653.59 0.191202 0.0362774 1.08625 0.468524 0.364394 -1.13222 3.35793 -0.0565788 1.02228 0.0826089 0.571835 1.54069 0.00539033 0.322891 0.282423 -0.0422995 -44.1987 -0.808267 -14.5707 0.0506198 -8.44742 19.2626 0.846395 5.22366 0.67628 2.49118 -23.7281 1.00432 -7.87664 0.905365 -5.18181 44.2067 -0.41729 13.9047 -0.163613 0.843634 -0.198558 4.05955 48.7546 0.113438 12.259 0.0379786 5.9543 0.0531254 1.30905 1349.09 19.8818 446.784 7.03074 2.49916 5.76314 146.963 593.67 20.6662 174.281 7.45009 16.6142 6.04501 42.5096 517.243 1604.58 0.00111418 0.00102343 0.00811179 -0.0174838 0.00515713 -0.00253356 0.0195578 0.0755813 0.00200378 0.140801 -0.00576569 0.0430731 0.0220072 0.0297151 0.400402 0.0272688 -0.330137 -0.183803 -0.113119 -0.281484 -0.045805 -0.718254 -1.60205 -0.131472 -0.860245 0.0587354 -0.33625 0.762607 -0.468226 0.638727 -0.404233 0.257433 0.663633 0.0463107 0.214425 1.23612 0.228209 -0.0116391 1.35895 0.462773 0.776389 0.146064 8.42011 0.184227 0.464032 10.0777 3.76624 3.42465 1.28791 5.75487 1.44183 1.1863 -22.1306 -33.0307 -5.19617 -12.7787 -17.7721 -12.1349 -0.0569557 3.01187 11.9667 0.00108394 0.000997476 0.00787971 -0.0169869 0.00500681 -0.00246058 0.0190161 0.0734458 0.0019508 0.136823 -0.00560057 0.0419184 0.0213854 0.0288963 0.389088 0.0265108 -0.320751 -0.178609 -0.109903 -0.27353 -0.0444989 -0.697899 -1.55679 -0.127737 -0.835937 0.0570883 -0.326599 0.741059 -0.454946 0.620679 -0.39278 0.250255 0.644882 0.045034 0.208366 1.20119 0.221761 -0.0112995 1.32186 0.449697 0.754891 0.141937 8.1822 0.179021 0.451067 9.79173 3.65981 3.32749 1.25152 5.59226 1.40109 1.15265 -21.5041 -32.0974 -5.04894 -12.4177 -17.2699 -11.792 -0.0552043 2.9276 11.6333 0.00102585 0.000768849 0.00909251 0.00651163 -0.0104378 -0.0092017 0.0179528 0.329813 0.00433846 -0.00802224 0.0179393 0.0320517 -0.0224526 0.121189 -0.350391 0.0926491 -0.37035 2.88644 -0.0259469 0.131142 0.0788795 0.267246 -9.43643 1.17025 -5.00465 0.586352 0.68003 -5.81467 1.21672 -6.5228 0.609087 0.236069 2.8943 0.0643583 0.933695 -0.0697565 0.959074 0.0105464 1.008 -0.472135 2.66006 -0.177448 -7.36774 -0.167051 2.48479 11.3082 -58.7134 1.78837 -21.7682 -2.63927 -20.3363 -0.752193 8.23166 -193.792 24.9662 -69.4881 -102.765 -64.6503 23.8059 2.76051 10.3842 0.00098578 0.000720574 0.00886129 0.0063017 -0.0101017 -0.00895407 0.0173483 0.320494 0.00418333 -0.00779634 0.0174126 0.0305878 -0.0218182 0.117578 -0.340491 0.089919 -0.360408 2.80488 -0.0253885 0.127432 0.0765442 0.259162 -9.1698 1.137 -4.86325 0.569672 0.659473 -5.65037 1.18189 -6.3385 0.591602 0.228545 2.81251 0.0622543 0.907311 -0.0677924 0.931973 0.0101525 0.967781 -0.458794 2.58097 -0.172434 -7.15957 -0.162331 2.41326 10.9993 -57.0543 1.74139 -21.1531 -2.56461 -19.7617 -0.729747 7.98812 -188.317 24.2571 -67.5247 -99.8615 -62.8236 23.1319 2.67503 10.0478 -0.0336068 -0.031761 -0.251388 0.541108 -0.137672 0.0486441 -0.589718 -0.0781461 -0.161273 -0.0320003 -0.0397534 -1.33555 -0.00993436 -0.361926 0.128542 -0.0923776 10.2322 0.353435 3.43055 0.256998 1.96278 22.2305 1.40689 7.26526 1.06904 3.79768 8.97885 0.686407 3.39098 0.426096 2.26272 -7.76138 -0.699565 -2.28101 -0.259811 -0.301626 -0.222411 -0.544496 -42.1242 -0.208978 -12.3052 -0.0727453 2.68971 -0.0521226 -2.90428 -312.357 -7.98774 -104.612 -2.73461 -6.04751 -2.9359 -35.2224 684.971 32.6821 226.482 13.5039 25.0993 12.4061 74.5416 -90.8 -363.569 -0.0326496 -0.0308455 -0.244303 0.525837 -0.13381 0.0472781 -0.572988 -0.0759376 -0.156694 -0.0310956 -0.0386167 -1.29744 -0.00965365 -0.351572 0.12491 -0.0896909 9.94346 0.343451 3.33373 0.249739 1.90739 21.6027 1.36714 7.0601 1.03884 3.69045 8.72606 0.667013 3.29547 0.414059 2.19898 -7.5415 -0.679795 -2.21636 -0.252469 -0.293099 -0.216125 -0.529045 -40.926 -0.203073 -11.9548 -0.0706898 2.61372 -0.0506498 -2.82132 -303.538 -7.7621 -101.658 -2.65736 -5.87669 -2.85296 -34.228 665.624 31.7588 220.085 13.1223 24.3902 12.0556 72.4362 -88.2292 -353.267 0.101684 0.143498 0.56748 -1.08536 -1.08486 0.636481 1.79564 -0.092164 0.607003 -0.108481 0.371085 6.09951 -0.00856568 2.23273 -0.260714 1.3995 -23.0372 -0.654894 -7.50649 -0.55457 -4.41147 -44.5283 2.28144 -14.5142 0.929037 -9.3392 70.905 2.56764 24.0915 -0.999751 14.8034 23.6825 -0.766117 7.97943 -0.24186 -0.887971 -0.274757 2.70574 193.07 -0.179765 68.6202 -0.0496498 -5.42101 -0.0843226 25.735 702.632 15.1129 230.9 5.22808 13.1214 5.05179 74.6573 -1371.38 39.2979 -452.648 14.5473 12.8039 14.0162 -147.008 277.351 1268.56 0.101335 0.145494 0.545589 -1.04879 -1.06359 0.621315 1.76705 -0.0894409 0.597267 -0.105238 0.365098 6.05439 -0.00832296 2.21218 -0.253227 1.38554 -22.2671 -0.635479 -7.25457 -0.537965 -4.26256 -43.1487 2.21898 -14.063 0.904456 -9.04989 69.2075 2.49539 23.5141 -0.970733 14.4477 23.2077 -0.743427 7.81903 -0.234668 -0.861315 -0.266628 2.65116 190.29 -0.174671 67.5758 -0.0482421 -5.26531 -0.0819343 25.3079 680.354 14.6673 223.566 5.0739 12.7316 4.90285 72.2762 -1330.14 38.2288 -439.014 14.1522 12.4764 13.6352 -142.564 271.22 1242.51 -0.101054 -0.143767 -0.547846 1.09317 0.944582 -0.609428 -1.78504 0.086184 -0.57156 0.0830503 -0.324423 -6.11343 0.00350184 -1.91392 0.10602 -1.10958 22.2356 0.366718 7.79343 0.118763 4.55801 44.8465 -1.67768 14.7137 -0.473975 9.21815 -61.7631 -1.54022 -21.1001 0.415778 -12.8447 -23.5449 0.713886 -7.65354 0.22995 0.66519 0.242568 -2.42388 -193.537 0.073281 -61.9745 0.0143907 2.16793 0.0481717 -19.0919 -678.138 -9.18573 -234.006 -3.3635 -4.18804 -2.78402 -83.4465 1381.16 -26.8422 457.842 -10.388 -3.41167 -9.84454 149.902 -275.754 -1265.14 -0.100825 -0.146001 -0.526273 1.05613 0.927655 -0.595141 -1.75765 0.083625 -0.563126 0.0805179 -0.319937 -6.07309 0.00340217 -1.90411 0.102899 -1.10485 21.4833 0.355409 7.53178 0.114434 4.40398 43.4529 -1.63237 14.2552 -0.462319 8.93122 -60.3363 -1.49702 -20.6114 0.403229 -12.5469 -23.0819 0.692629 -7.50499 0.223081 0.644765 0.235334 -2.37815 -190.852 0.0711951 -61.1542 0.0139791 2.10404 0.0468047 -18.8646 -656.453 -8.90691 -226.55 -3.26173 -4.04989 -2.69891 -80.806 1339.54 -26.1268 444.028 -10.111 -3.35095 -9.582 145.365 -269.737 -1239.59 0.061948 0.0889416 0.292526 -0.78585 0.512125 -0.197485 1.09598 -0.0921305 0.307353 -0.0381428 0.116317 3.79155 -0.00737248 0.93144 0.0150619 0.409653 -11.8587 -0.427909 -3.77555 -0.374247 -1.90732 -32.2363 3.40844 -11.8376 1.32435 -7.20134 -33.276 1.11724 -10.7441 0.564097 -6.48401 14.4636 -0.782358 4.3193 -0.247877 -0.295618 -0.256231 1.0922 120.13 -0.154808 33.0952 -0.0472362 0.35494 -0.0530928 6.42415 361.518 9.62601 117.001 3.42543 8.55975 3.19509 36.6349 -992.77 64.5375 -355 22.9325 22.6583 22.3568 -134.663 169.438 780.451 0.0621931 0.0912107 0.279632 -0.758973 0.490239 -0.189677 1.08252 -0.0894333 0.304529 -0.0369239 0.116586 3.78497 -0.00716361 0.938747 0.0147315 0.4183 -11.4294 -0.415099 -3.63739 -0.362933 -1.83426 -31.2295 3.31372 -11.4706 1.28825 -6.97776 -32.0939 1.08592 -10.3588 0.548766 -6.25135 14.2086 -0.759427 4.24868 -0.24059 -0.286027 -0.248702 1.07862 118.85 -0.150422 32.8671 -0.0458978 0.346912 -0.0515882 6.47978 349.387 9.33939 113.054 3.32353 8.30284 3.09991 35.3851 -962.748 62.7466 -344.302 22.2971 22.0452 21.737 -130.629 165.999 766.141 -0.058351 -0.0435432 -0.510657 -0.342941 0.609565 0.492452 -1.01943 -0.267189 -0.294558 -0.00681291 -0.183625 -1.80513 -0.0618757 -0.655609 0.238359 -0.452803 20.8093 -1.3649 6.72066 -0.0618232 4.19901 -14.0641 6.39688 -5.52428 2.20367 -3.19063 -39.6904 2.59634 -13.9991 2.91277 -8.78182 -13.3971 -2.36829 -4.07488 -0.748309 -0.0956557 -0.776086 -1.09601 -56.6627 -1.30123 -20.0404 -0.410224 4.99454 -0.49769 -7.39959 -635.486 26.1585 -207.62 9.34901 -0.405969 8.72416 -66.269 -433.088 129.012 -162.257 49.1539 43.2838 43.4566 -67.4478 -156.617 -587.732 -0.0556796 -0.0398621 -0.498599 -0.330857 0.588541 0.479679 -0.981649 -0.259591 -0.283231 -0.00654811 -0.176615 -1.70259 -0.0601271 -0.619853 0.231672 -0.429646 20.2696 -1.32596 6.54689 -0.0596975 4.09019 -13.6175 6.21694 -5.35155 2.14208 -3.09018 -38.445 2.5231 -13.5617 2.83078 -8.50834 -12.9399 -2.30095 -3.93339 -0.72702 -0.0923185 -0.754009 -1.05618 -53.978 -1.26446 -19.1118 -0.398631 4.85444 -0.483625 -7.06898 -618.512 25.4118 -202.082 9.08223 -0.402209 8.47514 -64.5065 -419.841 125.384 -157.331 47.7714 42.0746 42.2347 -65.4247 -151.501 -567.157 -0.00524645 -0.00450919 -0.0392025 0.0802042 -0.0295557 0.0164427 -0.0920097 -0.087593 -0.0296305 -0.155172 0.0149136 -0.189305 0.00745576 -0.0488289 -0.227357 -0.0105012 1.59594 0.321366 0.578858 0.955689 0.226431 3.29534 2.06566 1.20507 1.05793 0.377628 1.9283 -1.54446 1.45671 -0.497499 1.06546 -1.21072 -0.770732 -0.395018 -0.25344 -1.36478 -0.258399 -0.125635 -5.96758 0.15677 -1.69112 0.0592006 -4.78277 0.0585534 -0.409696 -48.7217 -6.66417 -17.2086 -2.55222 -19.5768 -2.19525 -6.39662 101.54 42.9923 36.2051 15.9978 22.1968 15.1728 13.5227 -14.1628 -55.2334 -0.00508514 -0.00435045 -0.0381251 0.0779686 -0.0287691 0.0159927 -0.0892951 -0.0851174 -0.0287548 -0.150787 0.0145155 -0.183297 0.0072451 -0.047229 -0.220933 -0.010072 1.55146 0.312291 0.562708 0.928691 0.220158 3.20285 2.0073 1.17124 1.02805 0.367089 1.8754 -1.50081 1.41609 -0.483437 1.03568 -1.17551 -0.748949 -0.383519 -0.246277 -1.32621 -0.251096 -0.121972 -5.78511 0.15234 -1.63871 0.0575279 -4.64762 0.056899 -0.396566 -47.3576 -6.47596 -16.7266 -2.48014 -19.0237 -2.13325 -6.21729 98.6836 41.7778 35.1864 15.5458 21.5698 14.7442 13.1421 -13.7538 -53.6221 -0.0431523 -0.0410468 -0.320827 0.658905 -0.175877 0.0611854 -0.757314 -0.0851644 -0.192052 -0.0932575 -0.0532718 -1.72657 -0.0114554 -0.288594 -0.0521093 -0.140032 13.0581 0.271193 4.2019 0.50618 2.22827 27.0694 1.18914 9.1981 0.903961 4.94311 11.4692 0.794156 4.6033 0.608812 2.90769 -9.96756 -0.765095 -2.79731 -0.28024 -0.845042 -0.253671 -0.578054 -54.4627 -0.240985 -12.1395 -0.083054 -1.11293 -0.0553537 -0.0652776 -398.616 -6.53354 -129.918 -2.14896 -11.3443 -2.31143 -41.2872 834.065 29.0324 282.997 11.5198 22.3915 10.4446 97.786 -116.612 -467.817 -0.0419446 -0.0399146 -0.311735 0.64026 -0.170864 0.0594437 -0.736016 -0.0827586 -0.186659 -0.0906232 -0.0517871 -1.67836 -0.0111317 -0.280634 -0.0506374 -0.136192 12.6886 0.263526 4.08299 0.491873 2.1652 26.304 1.15553 8.93802 0.878411 4.80332 11.1438 0.771715 4.47276 0.591606 2.82525 -9.6868 -0.743481 -2.71857 -0.272323 -0.821172 -0.246505 -0.56182 -52.936 -0.234176 -11.8006 -0.0807072 -1.0815 -0.0537896 -0.0648047 -387.341 -6.34885 -126.243 -2.08821 -11.0237 -2.24609 -40.1194 810.486 28.2119 274.997 11.1942 21.7587 10.1494 95.0217 -113.325 -454.644 -0.576924 1.04927 -0.186162 -1.18418 -1.56998 -1.09419 -10.125 -0.77395 -3.65241 -0.814929 -2.44306 44.1237 0.0654165 13.8629 0.286253 8.10406 7.57286 -0.557149 2.63981 -0.250245 1.61194 -48.6539 -6.88744 -19.6254 -5.14408 -14.1146 102.377 -1.55854 29.9736 -0.716693 16.2672 -133.263 -7.02935 -46.9171 -2.62174 -7.50838 -2.65074 -17.3239 1391.71 1.37813 446.614 0.435299 6.45815 0.457937 137.576 -231.13 10.7506 -79.4606 3.64223 4.48821 3.73966 -28.1494 -1499.18 -149.757 -572.202 -64.5568 -112.539 -60.441 -241.765 -1559.07 -1080.43 -0.560804 1.01919 -0.180483 -1.15114 -1.52495 -1.06348 -9.8405 -0.75209 -3.54974 -0.791915 -2.37435 42.8679 0.0635681 13.4682 0.278156 7.87324 7.35035 -0.541472 2.56237 -0.243241 1.56466 -47.2878 -6.69297 -19.0738 -4.99885 -13.7176 99.462 -1.51452 29.1193 -0.696497 15.8031 -129.512 -6.8308 -45.5961 -2.54769 -7.29634 -2.57587 -16.8359 1352.19 1.33919 433.931 0.422999 6.27549 0.444997 133.667 -224.425 10.4481 -77.1574 3.53978 4.36275 3.63443 -27.3346 -1456.99 -145.529 -556.094 -62.7339 -109.361 -58.7343 -234.955 -1515.14 -1050.61 0.483302 -0.874348 0.140271 0.963251 1.54787 0.814532 8.48304 0.578188 3.03189 0.663538 2.00935 -36.7616 -0.0423134 -11.7648 -0.293917 -6.97962 -5.69981 -0.217344 -1.48798 0.39232 -0.637902 39.5828 5.52505 16.1816 4.24015 11.3817 -100.921 0.979577 -30.8045 -0.338948 -17.2616 111.657 5.27303 39.0627 1.9483 6.12203 2.01601 14.3053 -1159.43 -0.891889 -376.594 -0.275382 -6.54603 -0.295034 -118.964 173.899 4.86528 49.6325 1.62346 -7.52961 1.9686 10.8553 1219.73 120.229 469.962 50.9132 92.6904 47.4465 200.612 1306.32 921.609 0.470043 -0.848691 0.135386 0.936963 1.50266 0.79196 8.24683 0.56187 2.94739 0.644818 1.95328 -35.7029 -0.0411177 -11.4257 -0.285593 -6.77838 -5.52002 -0.21106 -1.43967 0.381382 -0.616064 38.4835 5.36925 15.7308 4.12061 11.0641 -98.0217 0.951946 -29.9178 -0.32925 -16.764 108.532 5.1242 37.9692 1.8933 5.94929 1.9591 13.9046 -1126.25 -0.866685 -365.812 -0.2676 -6.36067 -0.286696 -115.555 168.604 4.72489 48.1027 1.57657 -7.31985 1.912 10.5059 1185.66 116.839 456.815 49.4771 90.0767 46.1082 194.989 1269.68 897.108 0.652169 -1.19675 0.229334 1.3904 1.50134 1.33143 11.4438 0.896997 3.78648 0.837538 2.49966 -50.3356 -0.0661488 -16.511 -0.430106 -9.84645 -9.33887 0.131123 -3.19907 0.111535 -1.62978 57.117 8.00566 22.5523 5.86232 16.3232 -97.9224 0.929295 -27.0746 0.0707666 -14.5495 150.613 8.14002 50.0278 2.96125 7.75333 2.96031 16.5392 -1587.74 -1.39388 -524.17 -0.442182 -9.54496 -0.453336 -171.48 285.13 -1.9426 96.8776 -1.00495 -1.52354 -0.847661 33.5317 1759.85 174.165 661.7 74.9744 128.486 70.183 273.732 1762.01 1184.61 0.633554 -1.16339 0.223288 1.35067 1.45961 1.2936 11.1188 0.871643 3.67894 0.81386 2.4287 -48.9228 -0.0642798 -16.0476 -0.417961 -9.57013 -9.08382 0.127351 -3.11163 0.108314 -1.58553 55.4941 7.7793 21.912 5.69655 15.8601 -95.1782 0.903015 -26.3173 0.0687101 -14.143 146.343 7.90994 48.6094 2.87755 7.53414 2.87664 16.0702 -1543.08 -1.3545 -509.426 -0.429688 -9.27545 -0.440527 -166.656 277.253 -1.88634 94.2003 -0.976079 -1.47909 -0.823251 32.6044 1709.94 169.241 642.94 72.8547 124.853 68.1988 265.976 1712.1 1150.42 0.461002 -1.16592 -0.559145 2.28062 4.97501 -0.775416 8.08573 0.786527 3.02194 0.810001 2.16604 -49.0584 -0.0274371 -15.5739 -0.520623 -8.89138 22.7358 -1.79416 7.34281 -1.67935 4.01366 93.6713 2.04649 35.5395 4.9227 24.67 -324.507 2.38937 -100.485 2.74758 -58.2494 106.401 7.09156 38.3832 2.51745 7.39287 2.64499 14.7404 -1547.66 -0.579779 -500.044 -0.175034 -11.4359 -0.175137 -156.46 -693.818 34.7484 -226.673 12.6575 32.3623 10.5058 -72.2826 2885.98 57.9722 1055.42 31.5806 114.345 29.4001 417.7 1244.69 -203.421 0.447032 -1.13524 -0.541158 2.21397 4.83794 -0.754559 7.84898 0.764259 2.93378 0.787047 2.10316 -47.7198 -0.0266621 -15.1498 -0.505958 -8.6497 22.0489 -1.7438 7.12045 -1.63225 3.89118 90.9792 1.98791 34.5199 4.78298 23.9634 -315.452 2.32175 -97.6848 2.66966 -56.6269 103.322 6.89079 37.2743 2.44619 7.1834 2.57011 14.3157 -1504.93 -0.563402 -486.249 -0.17009 -11.1137 -0.17019 -152.152 -673.307 33.7735 -219.966 12.3022 31.455 10.2113 -70.1387 2803.5 56.3187 1025.29 30.6823 111.101 28.5638 405.789 1208.88 -201.334 -0.580996 1.44439 0.35777 -4.29494 -6.409 1.44636 -10.1794 -0.805163 -3.58729 -0.978449 -2.46947 60.839 0.0774947 19.811 0.385358 11.8748 -14.4744 -1.02939 -7.01505 -1.11252 -5.56542 -176.359 0.0285393 -62.5222 -2.19949 -41.505 418.192 -2.05211 132.388 2.25166 77.782 -133.904 -7.3041 -46.4004 -2.4678 -8.94447 -2.65206 -16.7172 1919.97 1.63308 630.801 0.538201 8.70934 0.563248 204.059 440.963 22.0668 191.688 13.7195 23.7901 7.18946 94.4976 -5433.1 -29.4063 -1896.77 -10.1187 -70.0746 -12.6425 -687.413 -1566.13 189.963 -0.56092 1.41235 0.339173 -4.16502 -6.2415 1.40957 -9.85963 -0.78224 -3.47518 -0.950544 -2.39317 59.3043 0.075306 19.3129 0.374643 11.5764 -13.8927 -0.998982 -6.75911 -1.07973 -5.373 -171.2 0.0306484 -60.696 -2.13492 -40.2954 406.82 -1.99369 128.797 2.18915 75.6749 -129.838 -7.0962 -44.9951 -2.39755 -8.68947 -2.57659 -16.2132 1869.6 1.58695 614.274 0.523 8.46692 0.547342 198.728 424.988 21.4165 185.097 13.3225 23.0903 6.97734 91.4338 -5275.96 -28.5155 -1841.95 -9.80978 -68.0449 -12.2635 -667.57 -1519.4 198.794 -0.528628 1.19335 0.294617 -3.60044 -3.99544 0.942338 -9.27166 -1.1541 -3.07233 -0.977733 -2.09955 50.2166 0.0322074 16.035 0.176321 9.57508 -11.9646 -2.15274 -4.15388 -1.12909 -2.21269 -147.889 -4.74798 -52.2264 -5.25421 -32.3384 260.635 0.648997 76.5819 1.65876 44.5351 -122.006 -10.3447 -40.5657 -3.93741 -8.9065 -3.72089 -13.46 1584.24 0.680155 513.827 0.19956 4.20741 0.248672 161.85 364.965 44.7381 125.131 14.0873 23.9318 15.7419 44.1533 -4556.49 -122.689 -1586.57 -58.1173 -128.811 -53.9589 -579.502 -1427.23 -231.454 -0.512566 1.16233 0.283684 -3.49607 -3.88673 0.916967 -8.99982 -1.12144 -2.98222 -0.950027 -2.03822 48.8543 0.0312976 15.6009 0.171392 9.31593 -11.5735 -2.09151 -4.01877 -1.09677 -2.13937 -143.656 -4.61292 -50.7324 -5.10501 -31.4133 253.407 0.630793 74.4641 1.61223 43.3046 -118.472 -10.0519 -39.3905 -3.826 -8.65414 -3.61559 -13.0699 1540.67 0.660943 499.707 0.193923 4.08966 0.241648 157.411 353.573 43.4657 121.235 13.6864 23.2471 15.2944 42.7848 -4426.64 -119.204 -1541.36 -56.468 -125.156 -52.4275 -562.999 -1386.14 -220.551 0.356703 -0.180861 1.69431 1.74579 0.228397 -1.64616 6.2436 0.194287 2.05987 0.104912 1.27328 -7.69843 0.00523318 -2.22357 -0.132628 -1.24559 -69.0484 3.0576 -22.8938 3.0741 -12.7738 71.6342 0.407722 21.9087 1.59332 13.0844 -15.1165 -0.874579 -7.74545 -0.894099 -5.3051 82.1043 1.8514 27.2191 0.642709 1.14068 0.565349 8.97896 -243.793 0.109595 -74.1457 0.0339294 -2.8664 0.0441466 -20.0756 2108.69 -56.8543 701.014 -20.8608 -57.039 -19.0894 232.275 2206.3 20.5489 698.631 2.0275 42.8332 3.82305 206.265 960.131 2161.02 0.343021 -0.184386 1.65479 1.68803 0.235333 -1.60367 6.03556 0.188627 1.99109 0.101693 1.23088 -7.66248 0.00508432 -2.22146 -0.129052 -1.24691 -67.2674 2.96991 -22.3037 2.9859 -12.4475 69.4369 0.393331 21.231 1.54591 12.6784 -15.126 -0.850298 -7.67408 -0.869934 -5.24449 79.507 1.7976 26.3572 0.624038 1.10622 0.548853 8.69404 -240.723 0.106477 -73.3273 0.0329639 -2.78902 0.0428911 -19.9366 2052.57 -55.2214 682.363 -20.2621 -55.4001 -18.5412 226.1 2140.4 19.9093 677.687 1.94751 41.574 3.6936 200.023 930.568 2085.98 0.232224 -0.0983324 1.0299 0.941249 0.974667 -1.30699 4.06925 -0.0456606 1.29327 0.127457 0.810555 -4.16967 0.00465952 -1.48223 0.200303 -0.893564 -41.951 0.52431 -13.8559 1.39481 -7.66737 38.6366 2.22159 11.9652 1.94418 7.18854 -63.6458 0.12385 -21.5071 -0.328903 -13.2605 53.531 -0.304939 17.3145 -0.101755 1.26199 -0.134769 5.43638 -131.88 0.0977385 -45.9474 0.038974 4.17018 0.0262095 -16.483 1280.95 -7.40856 424.751 -3.522 -25.0324 -2.75506 139.997 1190.14 52.2032 379.917 16.3806 45.3881 16.1232 114.599 626.11 1475.7 0.224325 -0.098759 1.0039 0.911522 0.952097 -1.27155 3.94253 -0.0444334 1.2528 0.123761 0.785269 -4.11924 0.00452749 -1.46288 0.194579 -0.881869 -40.8288 0.509013 -13.4855 1.3549 -7.46358 37.4806 2.15775 11.6054 1.88836 6.97195 -62.0095 0.12019 -20.9542 -0.320017 -12.9189 51.9155 -0.296876 16.7908 -0.0990694 1.2255 -0.131155 5.27118 -129.57 0.0949691 -45.1229 0.0378702 4.05101 0.0254659 -16.1762 1246.04 -7.18942 413.178 -3.41906 -24.315 -2.67393 136.185 1155.19 50.7063 368.735 15.9093 44.0874 15.6596 111.207 607.515 1428.81 0.258673 -0.108816 1.1508 1.06632 0.906289 -1.35957 4.53265 -0.0255594 1.3289 0.0997476 0.817941 -4.61476 -0.00961914 -1.83733 -0.0709505 -1.20507 -46.8761 0.72113 -15.3447 1.62642 -8.29821 43.771 1.93491 13.689 1.48339 8.12357 -59.1966 0.372946 -20.4246 -0.0563169 -12.636 59.6269 -0.117669 18.3066 -0.0749636 1.03521 -0.116962 5.04502 -145.963 -0.20254 -54.994 -0.0687413 -1.53823 -0.0526396 -22.5584 1431.33 -11.0311 471.811 -5.52286 -29.3522 -4.07342 153.581 1348.3 47.1874 433.153 15.9538 36.6474 14.5491 132.062 697.407 1646.02 0.249862 -0.10934 1.12177 1.03268 0.886262 -1.32283 4.3914 -0.024908 1.28694 0.096823 0.792154 -4.56003 -0.00934775 -1.81072 -0.0690173 -1.18624 -45.6224 0.700213 -14.9348 1.57991 -8.07816 42.462 1.87905 13.2778 1.44048 7.8789 -57.7059 0.362228 -19.909 -0.0551833 -12.3162 57.8265 -0.114965 17.7506 -0.0730582 1.00503 -0.113874 4.88946 -143.43 -0.196826 -53.9721 -0.0668018 -1.49627 -0.0511556 -22.0994 1392.33 -10.7084 458.961 -5.36296 -28.5115 -3.95464 149.403 1308.72 45.8295 420.412 15.4935 35.5915 14.129 128.158 676.687 1593.68 +16 0.141449 0.144423 0.950004 -0.60024 -1.02537 -0.0864473 2.40273 -0.0374269 0.778844 -0.0246951 0.43809 6.33317 0.0363936 1.86709 0.0506155 0.884763 -40.1033 -1.46089 -13.1408 -1.6443 -7.40001 -20.5052 2.0612 -7.09074 1.41157 -4.78043 74.3375 -0.203119 25.1695 -0.515079 14.8247 30.4894 -0.309377 9.98692 -0.109079 -0.190083 -0.115073 3.20947 206.231 0.805266 63.5121 0.213262 1.13672 0.218953 17.626 1271.57 32.2183 419.288 10.5865 37.0525 10.7641 136.687 -526.366 33.6003 -180.267 11.2673 22.5114 11.1299 -63.0597 343.568 1579.44 0.140941 0.149019 0.915927 -0.577226 -1.01181 -0.0790935 2.3657 -0.0363945 0.767126 -0.0239752 0.431905 6.34539 0.0354579 1.87787 0.0493585 0.897775 -38.8402 -1.42075 -12.7259 -1.5988 -7.16385 -19.8339 2.00647 -6.85977 1.37442 -4.62735 72.837 -0.197314 24.6592 -0.500411 14.5266 29.9003 -0.300839 9.79555 -0.106071 -0.184504 -0.1119 3.14908 204.614 0.784534 63.1171 0.207849 1.10839 0.213395 17.5919 1233.38 31.3336 406.681 10.2957 36.0284 10.4686 132.567 -510.122 32.7091 -174.717 10.9687 21.9203 10.8346 -61.1261 336.259 1549.75 0.136012 0.140991 0.8912 -0.614025 -0.776858 -0.129015 2.31177 -0.0320412 0.850261 -0.0857408 0.562486 6.1904 0.0188808 2.33073 -0.14259 1.52752 -37.6101 -0.845345 -12.3581 -1.04723 -6.98515 -20.974 -0.208768 -7.32578 -0.354992 -4.65858 56.3992 1.6569 18.7004 -0.180998 11.1931 29.341 -0.264152 10.4627 -0.0971326 -0.706178 -0.0944499 3.94373 201.665 0.426527 73.0334 0.0988124 -3.03806 0.128531 28.2314 1192.4 19.1151 393.907 6.49535 24.2805 6.06411 128.918 -538.382 -5.32215 -185.631 -1.82598 -7.78705 -1.74938 -65.8584 330.66 1527.21 0.135849 0.146185 0.858222 -0.590237 -0.770879 -0.120211 2.27887 -0.0311536 0.837164 -0.0833636 0.553266 6.21739 0.0184226 2.3326 -0.138605 1.52531 -36.4042 -0.821857 -11.9608 -1.01785 -6.75812 -20.2831 -0.201917 -7.08614 -0.344206 -4.50741 55.4153 1.61232 18.3755 -0.17534 10.9995 28.7971 -0.256831 10.2631 -0.0944451 -0.686588 -0.0918326 3.86501 200.407 0.416123 72.459 0.0965218 -2.95311 0.125446 27.9362 1156.14 18.5848 381.914 6.31519 23.6013 5.89575 124.984 -521.695 -5.15748 -179.897 -1.76934 -7.55605 -1.6953 -63.8356 323.82 1499.71 0.10456 0.109364 0.657223 -0.553587 0.0567568 -0.410066 1.7791 -0.0472978 0.632662 -0.0191744 0.425266 4.81364 -0.0552395 1.7698 0.101299 1.25477 -27.7209 -1.06276 -8.79178 -1.07318 -4.68822 -18.9099 0.234771 -5.62367 0.247646 -3.14929 -3.85317 0.718521 -0.672102 0.0446885 -0.312745 22.5884 -0.394426 7.87153 -0.133472 -0.148229 -0.143011 2.8648 156.94 -1.17882 55.9129 -0.444758 2.22139 -0.412352 21.1432 878.713 23.3896 283.577 7.58097 24.2692 7.73035 88.2628 -485.403 2.44728 -150.557 1.32638 2.70379 0.425263 -42.9584 254.606 1179.74 0.104882 0.114474 0.631508 -0.532184 0.0417193 -0.3942 1.75753 -0.0459988 0.624424 -0.0186067 0.419137 4.85761 -0.0536947 1.78008 0.098663 1.25586 -26.8025 -1.03344 -8.49769 -1.0432 -4.52737 -18.2878 0.229478 -5.43445 0.24198 -3.04162 -3.26113 0.699335 -0.490979 0.0441515 -0.205961 22.2012 -0.383592 7.73342 -0.129805 -0.143806 -0.139084 2.81239 156.455 -1.14584 55.6558 -0.432359 2.16354 -0.400821 20.991 851.363 22.7448 274.712 7.37182 23.5925 7.51726 85.4759 -470.37 2.39928 -145.846 1.29685 2.64841 0.419713 -41.581 249.605 1160.2 -0.00240852 -0.00796564 0.0463439 0.0863092 -0.797415 0.384462 -0.0442623 -0.0106764 -0.00837551 0.00750189 -0.000236379 -0.367683 -0.0557146 -0.0801086 0.029446 -0.0197495 -1.98326 0.0739798 -0.645578 -0.249545 -0.389147 2.9421 0.383373 1.01621 -0.471345 0.686897 57.5426 -0.815507 19.1162 -0.155723 12.0442 -0.575723 -0.0902721 -0.138253 -0.0329597 0.0629737 -0.0318033 -0.0095152 -12.1687 -1.20477 -3.14149 -0.423433 0.633494 -0.411252 -0.425647 63.1691 -1.49905 20.74 -0.296166 5.39259 -0.376575 6.70642 75.469 6.81144 25.8263 2.40266 -7.83512 2.38162 9.07653 -6.56645 -48.5434 -0.00318262 -0.00989747 0.0471911 0.0822674 -0.772214 0.372779 -0.0501496 -0.0103917 -0.0105178 0.00728581 -0.00166501 -0.404116 -0.0542175 -0.0934294 0.0286192 -0.0285491 -1.974 0.0718368 -0.642937 -0.243021 -0.387593 2.8332 0.372699 0.978873 -0.45885 0.662344 55.8535 -0.793483 18.5548 -0.151683 11.6917 -0.619955 -0.0878646 -0.15451 -0.0320797 0.0611592 -0.0309552 -0.0159648 -12.8413 -1.1724 -3.39103 -0.412051 0.615702 -0.400203 -0.526046 62.3983 -1.45551 20.4922 -0.287153 5.2515 -0.365411 6.62977 72.9241 6.62199 24.9587 2.33584 -7.62756 2.31549 8.77383 -6.89368 -50.5353 0.000680512 0.00206196 -0.011064 -0.0222538 0.194037 -0.0913508 0.0124064 -0.012249 0.00399372 -0.0370722 0.00678398 0.0950818 0.0171727 0.0316819 -0.104413 0.0473097 0.473839 0.70892 0.179487 1.05572 0.103217 -0.75863 -1.01648 -0.251482 -0.112795 -0.221554 -14.0012 0.510597 -4.13809 -0.393093 -2.42616 0.160984 -0.103381 0.0525203 -0.0338017 -0.312899 -0.0365498 0.0165924 3.14583 0.371285 1.04896 0.108675 -2.25497 0.113255 0.348486 -15.0961 -15.0122 -5.4905 -5.05979 -22.3598 -4.92974 -2.14716 -19.4603 -17.475 -6.47881 -6.14645 -1.99373 -5.99941 -2.15405 1.834 12.995 0.00087594 0.00255331 -0.0113 -0.0212168 0.187864 -0.088553 0.0138759 -0.0119159 0.00448918 -0.0360643 0.00696578 0.104327 0.0167106 0.0347706 -0.101576 0.0484062 0.472334 0.689744 0.178408 1.02717 0.102711 -0.730639 -0.988865 -0.242171 -0.109668 -0.214037 -13.5888 0.496779 -4.01491 -0.382395 -2.35375 0.171867 -0.10057 0.0561939 -0.0328824 -0.304392 -0.0355558 0.0178519 3.31597 0.361293 1.10581 0.105754 -2.1937 0.11021 0.367563 -14.9268 -14.6061 -5.42177 -4.92293 -21.7551 -4.79639 -2.11575 -18.8056 -17.0002 -6.26049 -5.97946 -1.93849 -5.83643 -2.08122 1.91301 13.4855 0.000356734 0.00107702 -0.005757 -0.0116228 0.101058 -0.0475242 0.00650173 0.00951792 0.0021098 0.00505583 0.00284868 0.0496631 0.0863158 0.0196856 0.0794687 0.02383 0.246566 -0.000456905 0.0941107 0.231327 0.0512135 -0.396221 -0.649395 -0.128724 -0.158624 -0.113675 -7.29208 -0.360461 -2.67013 -0.236294 -1.81533 0.0843587 0.0803788 0.0276637 0.0265826 0.0427395 0.0264775 0.00904518 1.64312 1.86485 0.615671 0.616554 1.71713 0.630781 0.253531 -7.85549 0.00146477 -2.87215 0.0569612 -4.90762 0.0627977 -1.12214 -10.1638 -11.1568 -3.33888 -3.84464 -2.74934 -3.80818 -1.07718 0.961009 6.79757 0.000458746 0.00133359 -0.0058808 -0.0110813 0.0978416 -0.046068 0.00726845 0.00926061 0.00236786 0.00492052 0.00296242 0.0544904 0.0839785 0.0212134 0.077319 0.0244262 0.245804 -0.000426135 0.0935368 0.22509 0.051022 -0.381603 -0.631759 -0.123932 -0.154289 -0.109804 -7.07721 -0.350683 -2.59201 -0.229867 -1.76266 0.0900336 0.0782058 0.0295755 0.025864 0.0415957 0.0257618 0.00969251 1.73195 1.81435 0.643515 0.599859 1.67068 0.613701 0.261554 -7.76783 0.00103609 -2.83613 0.0552861 -4.7753 0.0609683 -1.10571 -9.82191 -10.8538 -3.22608 -3.74023 -2.6742 -3.70477 -1.04045 1.00218 7.05341 -0.153993 -0.134957 -1.0428 0.373567 0.839768 0.376413 -2.61009 -0.0158609 -0.796541 0.0197095 -0.515384 -5.89492 -0.1512 -1.63689 0.0250539 -1.01695 44.0571 1.2252 14.9724 1.26383 8.46985 12.7579 -1.13664 4.49469 -0.302663 2.81578 -60.8469 0.339062 -20.0506 0.871608 -11.8958 -33.0967 -0.141087 -10.4227 -0.051229 0.146443 -0.0428784 -3.06017 -191.714 -3.28406 -56.8531 -1.1078 0.501126 -1.06168 -14.1759 -1397.32 -27.3634 -472.096 -9.09014 -29.2299 -9.16436 -161.657 327.463 -18.4083 113.569 -5.89515 -4.14688 -6.15142 40.5862 -372.812 -1642.89 -0.152102 -0.137139 -1.00882 0.358813 0.826774 0.362774 -2.55863 -0.0154436 -0.781397 0.0191406 -0.505319 -5.86132 -0.147137 -1.63465 0.0242964 -1.01477 42.7423 1.19162 14.5263 1.22894 8.21588 12.3329 -1.10661 4.34626 -0.295217 2.72333 -59.5507 0.329667 -19.6251 0.847501 -11.6445 -32.3625 -0.13737 -10.1946 -0.0498766 0.142181 -0.0417539 -2.99548 -189.244 -3.19581 -56.2224 -1.07803 0.485847 -1.03316 -14.0961 -1356.9 -26.6139 -458.448 -8.84112 -28.4241 -8.91341 -156.99 317.23 -17.9227 110.035 -5.74004 -4.04745 -5.98904 39.3321 -364.083 -1607.37 0.134321 0.120609 0.875938 -0.398138 -0.268171 -0.49117 2.27881 0.0411607 0.799561 0.0176052 0.543502 5.28095 0.137339 2.0024 0.18079 1.40067 -36.992 -0.511578 -12.648 -0.662868 -7.17615 -13.596 0.0197104 -3.96546 0.330982 -2.27086 19.5691 -0.986694 6.66379 -0.825555 4.13895 28.905 0.353789 9.98192 0.125298 0.166086 0.127116 3.55459 171.883 2.98281 62.5565 1.04155 3.94165 1.07039 24.3728 1173.08 12.0352 397.955 4.49167 16.1161 3.91445 137.329 -348.964 -0.793898 -106.903 -0.0393363 4.56391 -0.503318 -29.6298 325.647 1444.94 0.133175 0.123723 0.845951 -0.382288 -0.271577 -0.474101 2.23812 0.040059 0.784935 0.0171661 0.533039 5.27574 0.133655 1.99418 0.175976 1.39046 -35.8574 -0.497304 -12.2611 -0.644196 -6.95496 -13.1408 0.0200215 -3.82889 0.322839 -2.19167 19.4244 -0.959731 6.61202 -0.802651 4.10451 28.2996 0.344317 9.77088 0.121942 0.161907 0.123712 3.4782 170.204 2.90279 61.856 1.0136 3.8367 1.04167 24.045 1138.49 11.7004 386.237 4.36701 15.6644 3.80552 133.295 -338.022 -0.757906 -103.507 -0.0331989 4.45438 -0.484954 -28.6583 318.324 1415.62 0.139606 0.125052 0.916068 -0.39851 -0.395902 -0.457806 2.36821 0.0118511 0.771294 -0.00233428 0.46827 5.47385 0.100559 1.86185 0.0355205 1.09449 -38.6889 -1.00535 -13.005 -1.1046 -7.26053 -13.6081 0.656478 -4.92767 0.394923 -3.43962 28.7996 -1.37509 8.69438 -1.29725 4.87027 30.0378 0.106573 9.86964 0.0428836 -0.00157979 0.0363437 3.20527 178.144 2.18883 60.2193 0.729048 0.804686 0.743747 20.7233 1226.92 22.5362 411.496 7.63598 25.5566 7.56097 138.939 -349.271 10.1127 -123.419 3.73336 5.65825 3.7236 -45.7276 338.402 1500.48 0.138351 0.128132 0.884909 -0.382582 -0.39599 -0.441591 2.32538 0.0115438 0.757529 -0.00223249 0.459903 5.46527 0.0978724 1.85806 0.0346451 1.09294 -37.5065 -0.977691 -12.6078 -1.07394 -7.03669 -13.1515 0.639545 -4.76463 0.385058 -3.32852 28.4098 -1.33759 8.58931 -1.26156 4.81707 29.404 0.103802 9.66243 0.0417613 -0.00121166 0.0354003 3.13861 176.336 2.13034 59.5955 0.70957 0.784762 0.723878 20.4988 1190.83 21.9167 399.399 7.42608 24.8489 7.35319 134.857 -338.301 9.85335 -119.569 3.63733 5.51925 3.62748 -44.3175 330.754 1469.78 0.00583746 0.0156567 -0.0219374 -0.0701479 0.384336 -0.168526 0.102459 0.0160569 0.0249838 -0.00700857 0.0108873 0.701918 0.0767407 0.18378 -0.0311532 0.0910371 0.952527 -0.107328 0.311227 0.248063 0.214839 -2.38721 -0.317423 -0.818806 0.396722 -0.571832 -27.6948 0.0811533 -9.18876 -0.0116332 -5.63468 1.31399 0.13586 0.361028 0.0496403 -0.0583629 0.0481154 0.0679484 23.0204 1.66 6.59353 0.585954 -0.66811 0.569863 1.4652 -30.4826 2.23831 -10.0337 0.505487 -5.3029 0.603686 -3.26234 -61.2009 -5.63532 -20.8455 -2.11115 6.60223 -1.98642 -7.25684 14.8844 99.6669 0.00658764 0.0175566 -0.0236189 -0.066404 0.370035 -0.162591 0.107351 0.0156268 0.0268708 -0.0068048 0.0121453 0.733108 0.0746749 0.195565 -0.0302777 0.0986723 0.974859 -0.10427 0.318867 0.241599 0.218748 -2.29095 -0.308513 -0.786017 0.386272 -0.549909 -26.8039 0.0790362 -8.89286 -0.0111239 -5.45368 1.34314 0.13222 0.372893 0.0483093 -0.0566645 0.0468264 0.0733659 23.4813 1.61531 6.77703 0.570175 -0.649329 0.554523 1.54663 -30.675 2.17449 -10.1018 0.49072 -5.16466 0.586289 -3.28766 -59.0017 -5.47733 -20.0991 -2.05209 6.42847 -1.93087 -6.99879 15.0278 100.545 0.0132005 0.0228124 0.0254499 -0.232491 -0.0114705 0.227296 0.229201 -0.0239932 0.0796814 -0.0570903 0.0380232 1.02687 0.0327487 0.348735 -0.15597 0.162905 -1.03719 0.802638 -0.417541 1.17175 -0.20134 -7.93904 1.05762 -2.80593 0.967011 -1.77548 0.94395 1.60701 -0.0589824 1.70753 -0.160523 2.92929 -0.201929 1.00512 -0.0663006 -0.480219 -0.0687574 0.353105 33.7209 0.710642 11.386 0.214848 -3.36226 0.220463 3.88714 32.4929 -16.9461 12.3559 -5.68419 -24.7305 -5.54176 5.1415 -203.767 17.4559 -70.8231 5.60519 15.9189 5.67474 -25.3519 33.1256 183.106 0.0143144 0.0259596 0.0210731 -0.223205 -0.0174557 0.223354 0.235414 -0.0233349 0.081676 -0.0555208 0.0395088 1.08039 0.0318836 0.366445 -0.151693 0.174857 -0.931091 0.781129 -0.380184 1.14041 -0.180119 -7.67275 1.02946 -2.71272 0.941293 -1.71696 1.14579 1.5636 0.0185958 1.66157 -0.110323 2.95481 -0.196389 1.01295 -0.0644808 -0.467016 -0.06687 0.355296 34.5644 0.691866 11.6642 0.209187 -3.27005 0.214655 3.97805 29.9625 -16.492 11.4701 -5.53188 -24.0692 -5.39327 4.81793 -197.369 16.9914 -68.6097 5.45628 15.4959 5.52375 -24.5654 33.1136 183.942 0.0233204 0.0404084 0.0391777 -0.401809 0.0207694 0.39028 0.405013 0.0169543 0.127263 0.00638725 0.0693367 1.81939 0.133239 0.572221 0.0660013 0.316027 -1.58706 -0.0286492 -0.456209 0.130239 -0.174453 -13.7194 0.693114 -4.65036 0.608182 -2.90425 -1.29499 -1.37997 -0.00367234 -0.538066 0.22715 5.17666 0.144285 1.66193 0.0472432 0.0570993 0.0451107 0.513061 59.7508 2.884 19.1886 0.945792 1.43858 0.945215 5.92054 49.6134 0.655876 15.0064 0.178869 -2.66907 0.324526 3.97175 -352.117 10.7311 -118.984 3.36604 9.30234 3.50291 -40.5974 58.5421 323.951 0.0253115 0.046025 0.031544 -0.385598 0.00898431 0.383656 0.416183 0.0165092 0.131218 0.00625414 0.0719423 1.91508 0.129669 0.605127 0.0643031 0.336634 -1.40502 -0.0274409 -0.397428 0.127455 -0.141626 -13.2565 0.67522 -4.49373 0.592569 -2.80699 -0.854531 -1.34234 0.131857 -0.522924 0.30272 5.22336 0.140496 1.67941 0.0460042 0.0558895 0.0439313 0.520118 61.2639 2.80671 19.7145 0.92045 1.40155 0.919897 6.1099 45.328 0.628966 13.6178 0.170934 -2.61251 0.312733 3.53572 -341.014 10.4555 -115.235 3.28016 9.06513 3.41295 -39.32 58.5343 325.508 0.236503 -0.0159436 1.26589 0.843113 0.449674 -1.37602 3.98286 0.0731125 1.24353 0.129128 0.750529 -0.759078 0.0807312 -0.559071 0.0607319 -0.432805 -53.6245 1.4525 -18.0901 2.21251 -10.4466 28.8402 0.980754 10.7213 0.445802 6.72691 -32.6825 -0.349584 -10.9116 -0.166766 -7.47568 50.3956 0.628165 16.1051 0.200987 1.1205 0.203705 4.89063 -25.3562 1.74159 -15.0686 0.6012 1.30642 0.571719 -9.54263 1702.26 -28.9617 572.288 -10.5405 -43.7585 -9.67277 194.08 740.655 19.2043 266.47 6.66391 9.98585 6.21837 101.566 567.065 1799.67 0.227588 -0.0219238 1.23787 0.815181 0.44821 -1.34251 3.85377 0.0711175 1.20276 0.125591 0.725906 -0.877032 0.0785055 -0.590173 0.0589997 -0.448946 -52.3042 1.41272 -17.6442 2.15184 -10.1904 27.9716 0.953328 10.4015 0.432892 6.52689 -32.1841 -0.340337 -10.7453 -0.162782 -7.35117 48.8513 0.611026 15.609 0.195501 1.08981 0.198143 4.73807 -27.6616 1.69358 -15.6595 0.584633 1.26915 0.555943 -9.61823 1658.95 -28.1682 557.718 -10.2519 -42.5576 -9.40779 189.134 719.092 18.6693 258.748 6.47824 9.70103 6.04511 98.6446 550.19 1741.03 -0.205798 0.0137903 -1.09387 -0.701425 -0.652612 1.32497 -3.46653 -0.0034635 -1.2157 -0.0453555 -0.776862 0.651929 -0.0371857 -0.00659186 0.0673816 -0.13063 46.3331 -0.440697 15.5198 -1.49571 8.9714 -23.995 -1.7212 -8.41852 -0.913911 -5.27337 47.3041 0.164193 15.6012 0.299034 9.66626 -43.8656 -0.0387113 -15.1445 0.00366018 -0.409286 -0.0143188 -5.38809 21.7316 -0.801231 2.41116 -0.247375 1.46042 -0.26565 -2.39391 -1470.76 7.79823 -492.119 3.29594 29.0096 2.62627 -165.398 -616.236 -31.484 -213.115 -10.179 -17.6098 -10.1143 -76.3287 -493.606 -1567.35 -0.198219 0.0185399 -1.06925 -0.678355 -0.643493 1.29208 -3.35568 -0.00335867 -1.17711 -0.0440959 -0.752386 0.744942 -0.0361477 0.030542 0.0656246 -0.104822 45.1837 -0.428425 15.1346 -1.45461 8.74973 -23.2752 -1.67388 -8.16702 -0.888482 -5.1163 46.3316 0.159925 15.2818 0.291358 9.4667 -42.5342 -0.0375696 -14.6864 0.00359248 -0.397937 -0.0138979 -5.22608 23.5337 -0.778862 3.14417 -0.240452 1.42234 -0.258224 -2.06202 -1433.15 7.57993 -479.532 3.20427 28.2114 2.55281 -161.167 -598.344 -30.6192 -206.94 -9.89907 -17.1212 -9.83645 -74.1249 -479.024 -1516.98 0.280773 -0.030981 1.55844 1.13657 -0.0364429 -1.49482 4.72408 0.0328773 1.54612 0.111632 0.937755 -1.45018 -0.0415372 -0.437561 0.0736756 -0.334008 -66.0411 1.63551 -22.2852 2.35071 -12.8633 38.868 -0.302417 13.4914 -0.833816 8.25821 2.32076 0.154991 0.616753 0.544322 -0.120121 59.7561 0.290472 19.6971 0.0736465 0.978375 0.088775 6.42848 -48.1981 -0.901964 -15.0854 -0.329071 1.58111 -0.306248 -4.28636 2096.67 -32.4238 705.02 -12.0744 -45.9757 -10.9167 239.277 998.09 -1.94084 342.687 -1.78647 -11.1175 -0.84003 120.929 672.289 2093.39 0.269181 -0.0403334 1.52619 1.09769 -0.0184136 -1.46032 4.56244 0.0319645 1.49297 0.108546 0.905532 -1.63106 -0.040472 -0.49922 0.0715418 -0.369255 -64.4626 1.59053 -21.7518 2.28588 -12.5574 37.6763 -0.295571 13.0793 -0.81254 8.00623 1.64229 0.150431 0.394382 0.52872 -0.240971 57.8528 0.282416 19.0684 0.0715882 0.95135 0.0863039 6.22244 -51.6485 -0.878827 -16.2648 -0.320591 1.5353 -0.298399 -4.70139 2044.32 -31.5313 687.406 -11.7425 -44.7059 -10.6163 233.292 968.671 -1.91136 332.605 -1.74616 -10.8388 -0.824808 117.382 651.673 2020.96 -0.0241331 -0.0406107 -0.0457675 0.43828 -0.0543879 -0.405539 -0.41911 -0.0207497 -0.13359 -0.00660819 -0.0812644 -1.83058 -0.0834888 -0.555931 -0.090406 -0.338299 1.86351 0.106126 0.669733 -0.569763 0.303219 14.9674 -0.368597 5.09865 -0.559729 3.14322 3.71688 -2.9472 0.920408 -3.13447 0.564409 -5.35678 -0.176369 -1.73578 -0.064081 -0.059075 -0.0630355 -0.542772 -60.1397 -1.80927 -18.8859 -0.639179 -1.96589 -0.631076 -5.49383 -58.3607 -2.30382 -20.4913 -0.5667 11.9512 -0.70879 -7.51287 384.17 -5.0682 130.247 -2.16166 -8.37066 -1.85227 44.8465 -60.5786 -331.502 -0.0261895 -0.0464453 -0.0377365 0.420904 -0.0413181 -0.398633 -0.430637 -0.0202023 -0.13762 -0.00647043 -0.083696 -1.93079 -0.0812675 -0.59089 -0.0880494 -0.359274 1.66936 0.102804 0.603621 -0.555093 0.265968 14.4676 -0.359527 4.92885 -0.545458 3.03887 3.19729 -2.86758 0.755528 -3.05011 0.464668 -5.40483 -0.171715 -1.75333 -0.062387 -0.0578229 -0.0613718 -0.549723 -61.7466 -1.76113 -19.4548 -0.622156 -1.91463 -0.614281 -5.7064 -53.7404 -2.23195 -18.9214 -0.548153 11.6436 -0.686485 -6.96995 372.146 -4.94659 126.176 -2.10859 -8.1592 -1.80721 43.4481 -60.5682 -333.198 0.00429561 0.011829 -0.017028 -0.0440171 0.250983 -0.107943 0.0753524 0.0185993 0.0321128 0.0477909 0.0163478 0.529528 -0.0241057 0.209601 0.124052 0.10721 0.738101 -0.863616 0.19274 -1.22063 0.12633 -1.4964 1.20932 -0.47459 0.2877 -0.28712 -18.0804 0.0570658 -6.39878 0.146154 -4.07434 0.96619 0.157247 0.381451 0.0513176 0.404094 0.0557052 0.166437 17.3584 -0.519136 6.50434 -0.148968 2.68361 -0.156444 2.64786 -23.6076 18.244 -6.74624 6.25434 25.7782 5.96583 -1.48867 -38.3497 20.5912 -12.3999 7.16875 4.80705 6.96549 -3.87926 10.9436 74.2282 0.00483741 0.0131926 -0.0182157 -0.0414888 0.241366 -0.104026 0.0788676 0.0180988 0.0331005 0.0465059 0.0170301 0.551562 -0.0234425 0.216069 0.120713 0.111625 0.752985 -0.840105 0.199165 -1.18736 0.129957 -1.43297 1.17677 -0.454047 0.280122 -0.274683 -17.4888 0.0555788 -6.1914 0.142334 -3.94343 0.986927 0.153017 0.3868 0.0499373 0.393228 0.0542064 0.167186 17.674 -0.504852 6.59052 -0.144859 2.61138 -0.15213 2.66389 -23.7058 17.7473 -6.80982 6.08408 25.0757 5.80341 -1.53074 -36.9186 20.037 -11.9323 6.97582 4.68052 6.77798 -3.72965 11.0432 74.8103 -0.00608416 -0.0103225 -0.0131345 0.11115 0.00634624 -0.106395 -0.105657 0.0187565 -0.0387528 0.0150945 -0.0208893 -0.465115 0.136545 -0.16098 0.170115 -0.0813253 0.537365 0.00269766 0.162265 0.378476 0.0551169 3.7959 0.594929 1.52294 0.436697 0.948985 -0.511921 -1.16129 -0.291706 -0.996604 -0.181433 -1.35041 0.158064 -0.480428 0.0524239 0.126615 0.0529602 -0.181027 -15.2784 2.94838 -5.22409 0.979286 3.67177 1.01953 -1.82836 -16.8572 -0.0741211 -5.26551 0.0526795 -8.03569 0.00847911 -1.51589 97.4306 10.5068 36.97 3.34566 7.78917 3.436 15.2128 -15.2714 -83.8276 -0.00660156 -0.0117886 -0.0110692 0.106754 0.00909326 -0.10454 -0.108554 0.0182445 -0.0396285 0.0146751 -0.0214897 -0.490224 0.132835 -0.16921 0.165482 -0.0867093 0.486641 0.00251221 0.145794 0.368026 0.0463145 3.66933 0.578576 1.47371 0.424637 0.918441 -0.603489 -1.12988 -0.319027 -0.969743 -0.197774 -1.36245 0.153749 -0.483668 0.0509925 0.123096 0.0515138 -0.181573 -15.6791 2.86826 -5.35456 0.952673 3.57176 0.991823 -1.8698 -15.6354 -0.069736 -4.86741 0.0520551 -7.81383 0.0090292 -1.3894 94.3841 10.2181 35.8318 3.25361 7.57422 3.34159 14.7544 -15.2682 -84.2444 -0.203908 -0.0798455 -1.30164 -0.354153 0.343518 1.05904 -3.43998 -0.101172 -1.11297 -0.0324806 -0.646807 -3.4288 -0.0840637 -0.891487 0.0329189 -0.407884 55.0897 -1.82366 18.3161 -0.7859 10.5097 -12.1198 0.735861 -3.17904 0.807533 -1.89196 -24.7583 -0.866184 -8.411 -0.426722 -4.73047 -43.552 -0.863607 -14.2472 -0.298419 -0.300422 -0.292228 -4.56015 -110.882 -1.82614 -31.5493 -0.627555 0.688211 -0.600515 -6.82354 -1748.26 36.7666 -582.077 12.444 13.4998 12.1678 -193.337 -311.297 11.5942 -89.2747 4.48147 12.845 3.61739 -20.4058 -490.203 -1848.35 -0.197632 -0.0757606 -1.26825 -0.343032 0.330997 1.03147 -3.34042 -0.0984265 -1.08069 -0.031589 -0.627995 -3.29438 -0.0817743 -0.853471 0.0320528 -0.38848 53.6366 -1.77412 17.833 -0.76439 10.2329 -11.7652 0.716174 -3.08413 0.785899 -1.83538 -23.9713 -0.842644 -8.1443 -0.414998 -4.57888 -42.3183 -0.84017 -13.8432 -0.29032 -0.292184 -0.284297 -4.43058 -106.981 -1.77641 -30.395 -0.610466 0.67012 -0.584157 -6.53851 -1701.72 35.7677 -566.584 12.1059 13.1294 11.8372 -188.192 -302.414 11.2843 -86.7054 4.36155 12.5011 3.52079 -19.8021 -476.467 -1795.3 -0.177566 -0.0726352 -1.10824 -0.242373 -0.0841097 1.05964 -2.99749 -0.0788169 -1.0771 -0.095925 -0.626499 -3.13256 -0.123845 -1.33027 -0.303646 -0.724343 46.8926 -0.99966 15.6171 -0.526799 8.97697 -8.29992 -1.59086 -1.90573 -1.49265 -0.729762 6.09246 0.442218 1.21244 0.184553 0.68264 -37.958 -0.673656 -13.3232 -0.237999 -0.832729 -0.245548 -4.88355 -101.448 -2.68471 -40.0151 -0.93807 -6.58077 -0.982832 -17.483 -1488 19.6057 -495.982 6.15471 8.48441 6.52749 -165.12 -213.231 -27.9436 -56.505 -8.50465 -26.2455 -9.20532 -9.55809 -427.285 -1621.81 -0.172549 -0.0701427 -1.07872 -0.23539 -0.0827069 1.03123 -2.91454 -0.07668 -1.04734 -0.0933224 -0.609171 -3.03635 -0.120486 -1.29044 -0.29541 -0.702436 45.6328 -0.972536 15.1975 -0.512465 8.7359 -8.06788 -1.54768 -1.8517 -1.45214 -0.708537 5.95903 0.430253 1.19016 0.179596 0.670524 -36.9148 -0.655392 -12.9573 -0.231547 -0.810136 -0.238891 -4.74958 -98.4541 -2.61189 -38.8491 -0.912627 -6.40228 -0.956176 -16.9819 -1447.91 19.0737 -482.618 5.98768 8.25326 6.35037 -160.671 -207.33 -27.1851 -54.9328 -8.27377 -25.5331 -8.95548 -9.28523 -415.582 -1577.06 0.189065 0.0766402 1.18811 0.283027 -0.0810523 -1.05517 3.19105 0.0928196 1.12495 0.0336815 0.688576 3.30149 0.0395999 1.30669 -0.0861202 0.881764 -50.2757 1.7593 -16.3947 0.786254 -9.30833 9.6901 -1.14804 2.47762 -0.922427 1.5257 5.828 -0.582701 2.68731 -0.407128 1.61141 40.4066 0.792409 13.9994 0.279841 0.308677 0.281837 5.03478 106.878 0.86524 40.1002 0.30288 -1.83831 0.330635 16.4701 1595.39 -35.5637 524.393 -11.7493 -13.7808 -11.6268 169.621 248.928 -18.8569 70.2921 -6.90084 -15.0107 -5.99893 15.4478 454.835 1723.89 0.18359 0.0736637 1.15679 0.274644 -0.0773517 -1.02711 3.10161 0.0903024 1.09347 0.0327634 0.669315 3.19259 0.0385214 1.26479 -0.0837985 0.853959 -48.9319 1.71156 -15.9566 0.764847 -9.05985 9.41529 -1.11704 2.40638 -0.897547 1.48187 5.61573 -0.566943 2.59633 -0.396171 1.55678 39.2866 0.770919 13.6117 0.272252 0.300267 0.274193 4.89553 103.561 0.841677 38.8733 0.294633 -1.78875 0.321636 15.9769 1552.55 -34.5987 510.314 -11.4305 -13.4053 -11.3113 165.068 241.973 -18.3479 68.317 -6.71455 -14.6059 -5.83703 15.0054 442.297 1675.79 -0.0175168 -0.015111 -0.131696 0.250934 -0.0766231 0.0488085 -0.299037 0.0270904 -0.0901114 0.00254775 -0.023073 -0.674156 0.098548 -0.151675 0.112749 0.0153006 5.55138 -0.0284348 1.82336 0.474249 1.02064 8.58343 0.663875 2.9872 0.468539 1.76335 5.4761 1.31439 2.06383 1.00965 1.45904 -3.80086 0.227896 -1.18744 0.0842328 0.0192071 0.08078 -0.338959 -22.0756 2.12689 -5.78476 0.749676 2.43105 0.747116 -0.84313 -175.934 0.419763 -58.1038 0.148174 -10.3459 0.0607026 -19.0128 220.432 12.0875 75.8175 4.23388 8.72511 3.74327 26.7416 -42.8647 -189.132 -0.0178012 -0.0166436 -0.126225 0.242594 -0.0712993 0.0463422 -0.297342 0.0263521 -0.089812 0.00246714 -0.0237455 -0.697844 0.095866 -0.161574 0.109667 0.0064445 5.36071 -0.0277892 1.76052 0.461182 0.984849 8.32445 0.645628 2.89739 0.455591 1.7102 5.2104 1.27871 1.96871 0.982127 1.39585 -3.75197 0.221685 -1.17335 0.0819383 0.018589 0.0785785 -0.33584 -22.3837 2.069 -5.93064 0.729277 2.36461 0.726784 -0.921503 -170.316 0.411032 -56.2451 0.145052 -10.0609 0.0599253 -18.4026 214.006 11.7555 73.6112 4.11761 8.48436 3.6404 25.9656 -42.1599 -186.998 0.00339146 0.00292594 0.0252316 -0.0481183 0.0150302 -0.00991922 0.0578795 0.0319617 0.0231665 0.109474 0.00323677 0.130422 -0.0291805 0.0630286 0.293944 -0.00894994 -1.06366 -0.256774 -0.372776 -0.800881 -0.204461 -1.64598 -1.68255 -0.353169 -0.628503 -0.219648 -1.07465 -0.711208 -0.423147 -0.19434 -0.340625 0.735595 0.270013 0.278145 0.0887478 0.924731 0.0931632 0.114014 4.26952 -0.629993 1.84643 -0.181336 6.35103 -0.188284 0.89433 33.7101 5.4666 11.6284 1.85925 17.0019 1.69618 4.13416 -42.2709 -28.9586 -10.7763 -9.79971 -10.9001 -9.67969 -1.50416 8.29536 36.5945 0.00344242 0.00321221 0.0241899 -0.0465245 0.0140116 -0.00943515 0.0575173 0.0310964 0.0229419 0.106509 0.00339331 0.134785 -0.0283876 0.0639574 0.285984 -0.00711852 -1.02726 -0.249792 -0.360146 -0.779138 -0.19739 -1.59641 -1.6369 -0.341931 -0.611424 -0.212685 -1.02345 -0.691923 -0.404304 -0.189043 -0.326943 0.725846 0.262702 0.274012 0.0863451 0.89969 0.090641 0.112066 4.32443 -0.612874 1.85336 -0.176406 6.17903 -0.183166 0.889147 32.6364 5.31796 11.2598 1.8087 16.5403 1.65005 4.00424 -41.0404 -28.173 -10.4557 -9.53386 -10.6039 -9.41711 -1.45375 8.15655 36.1658 0.0543294 0.0367616 0.471763 0.395455 -0.465906 -0.528481 0.910192 0.0942065 0.30035 0.0588388 0.179486 1.54111 0.458003 0.519947 0.210817 0.331387 -20.0046 -0.00306203 -6.42299 0.593706 -4.0946 13.5183 4.04251 4.68381 3.15576 2.79482 33.5269 1.90758 11.3541 1.0921 6.69811 11.4967 0.797857 3.81026 0.263887 0.503656 0.26305 1.25179 49.4291 9.89874 16.6203 3.276 4.56438 3.30828 5.63841 635.241 0.723597 206.677 -0.236306 -11.4222 0.22808 65.4979 347.09 70.3729 119.026 23.9045 55.1575 23.0885 41.7654 129.25 531.274 0.0511716 0.0314526 0.463202 0.381319 -0.44607 -0.516699 0.871296 0.0916443 0.287453 0.0572186 0.171741 1.40618 0.445566 0.474748 0.205046 0.303662 -19.5518 -0.00325659 -6.27876 0.577138 -4.0017 13.0934 3.93239 4.53721 3.06968 2.70716 32.3578 1.85573 10.9594 1.06215 6.46408 11.065 0.776158 3.66683 0.256709 0.48979 0.255894 1.2044 46.0769 9.62995 15.4979 3.18704 4.43943 3.21844 5.26084 619.917 0.709859 201.707 -0.227918 -11.1026 0.223826 63.934 336.681 68.4561 115.463 23.2533 53.6532 22.4596 40.5197 124.733 510.235 0.127037 0.120559 0.808312 -0.454624 -0.158724 -0.434144 2.15744 -0.0575972 0.660746 0.00542259 0.375611 5.28941 -0.0480496 1.47105 0.0775224 0.757071 -34.1207 -1.44239 -11.4088 -0.536122 -6.53877 -15.5244 0.663595 -5.26445 0.889632 -3.14239 11.6919 -0.33614 4.65159 0.117551 2.84385 27.3748 -0.480351 8.6409 -0.154861 0.0623166 -0.162102 2.55253 172.272 -1.02211 51.1464 -0.357805 1.71088 -0.336237 12.7894 1081.86 31.6308 361.566 10.6922 13.2716 10.3925 121.011 -398.458 10.0751 -134.681 4.03807 13.9766 3.2047 -46.2578 308.459 1389.66 0.126468 0.124644 0.779208 -0.436474 -0.166716 -0.418049 2.12324 -0.0560206 0.650952 0.00531944 0.370345 5.30491 -0.046704 1.48422 0.0755207 0.768512 -33.0438 -1.40283 -11.0488 -0.520777 -6.3308 -15.0039 0.646585 -5.08825 0.866476 -3.0369 11.8191 -0.326772 4.6739 0.114979 2.85631 26.8378 -0.467201 8.47522 -0.15062 0.0609976 -0.157662 2.50632 171.035 -0.993468 50.9061 -0.347793 1.66666 -0.3268 12.826 1049.33 30.7636 350.692 10.399 12.8947 10.1075 117.372 -385.949 9.81878 -130.457 3.93448 13.6141 3.1233 -44.81 301.829 1363.32 0.162006 0.142226 1.14213 -0.368777 -1.34464 -0.257225 2.74428 -0.0915442 0.976044 -0.0795858 0.575957 6.20165 -0.124048 2.35563 -0.246604 1.34014 -48.2669 -1.18272 -16.1378 -0.292433 -9.31746 -12.5985 -1.31694 -3.75649 -1.12993 -2.62796 97.3006 0.699526 32.8837 -0.175775 20.2605 34.7913 -0.765368 12.126 -0.253039 -0.650964 -0.262372 4.39215 201.574 -2.66128 73.4598 -0.905125 -5.28529 -0.91707 28.6816 1530.98 26.6035 511.64 9.37332 8.92009 8.36553 171.252 -323.405 -23.6076 -100.479 -8.28034 -20.3803 -7.8219 -28.818 391.862 1726.86 0.159635 0.143538 1.10612 -0.354687 -1.31684 -0.247212 2.68696 -0.0890524 0.955294 -0.0773983 0.563802 6.1452 -0.120656 2.32906 -0.239851 1.32628 -46.8519 -1.15034 -15.6648 -0.283935 -9.04333 -12.1869 -1.28057 -3.63113 -1.09865 -2.54246 94.9759 0.680752 32.0969 -0.17058 19.7744 33.9924 -0.744534 11.8455 -0.24615 -0.633064 -0.255229 4.28927 198.523 -2.5885 72.2741 -0.880375 -5.14056 -0.89199 28.1736 1487.23 25.8755 497.02 9.11694 8.66623 8.13652 166.359 -313.439 -22.9562 -97.3521 -8.05185 -19.8166 -7.60612 -27.9006 382.458 1688.02 -0.124053 -0.117657 -0.788149 0.450211 0.100468 0.45373 -2.10696 0.0580692 -0.720802 -0.0175308 -0.457109 -5.16344 0.0202825 -1.82001 -0.185536 -1.25227 33.2683 1.44547 10.7936 0.50239 5.99844 15.3736 -1.06083 5.02901 -1.1488 2.89483 -7.48159 0.518091 -3.8339 -0.127655 -2.78565 -26.7351 0.484475 -9.07659 0.160334 -0.164161 0.173062 -3.14783 -168.183 0.422626 -58.2284 0.196887 -4.04347 0.161336 -20.9531 -1054.82 -31.668 -345.544 -10.6035 -12.5097 -10.3621 -110.99 394.586 -16.8922 130.216 -5.749 -18.4282 -5.21125 42.421 -301.256 -1357.08 -0.123543 -0.121766 -0.759645 0.432224 0.109947 0.437138 -2.07395 0.05648 -0.70932 -0.0170992 -0.449598 -5.18117 0.0196896 -1.82332 -0.180607 -1.25005 32.2156 1.40583 10.4507 0.487965 5.80533 14.8579 -1.03305 4.85944 -1.11861 2.7962 -7.71961 0.503794 -3.87726 -0.124805 -2.79902 -26.2139 0.471214 -8.89859 0.155944 -0.160079 0.168326 -3.08532 -167.031 0.410238 -57.7876 0.191238 -3.93602 0.156641 -20.7657 -1023.04 -30.7999 -335.112 -10.3128 -12.1536 -10.0781 -107.625 382.195 -16.451 126.117 -5.59901 -17.945 -5.07543 41.0786 -294.809 -1331.54 -0.0150003 -0.0243173 -0.0335432 0.292672 -0.0551501 -0.257608 -0.260508 -0.0215956 -0.0793369 0.0180528 -0.046301 -1.09788 -0.087318 -0.324834 0.142603 -0.188552 1.37386 0.088641 0.46386 0.0285872 0.249504 9.99702 -0.332163 3.31405 -0.690287 2.05709 3.85223 -3.12734 1.10036 -1.00203 0.710393 -3.32964 -0.183064 -1.04768 -0.0669762 0.150379 -0.0653838 -0.308012 -36.0867 -1.88974 -11.1474 -0.662682 3.07296 -0.642054 -3.12472 -43.1149 -1.91876 -14.5043 -0.371804 -0.680072 -0.405393 -4.92318 256.613 -4.8576 85.4349 -1.84025 -11.0111 -1.52812 28.4453 -37.6543 -203.206 -0.0162793 -0.0279709 -0.0284113 0.281321 -0.0464446 -0.253167 -0.267679 -0.0210196 -0.0819445 0.0175379 -0.0479279 -1.1613 -0.0849773 -0.347139 0.13868 -0.202187 1.2473 0.0859614 0.421463 0.0273336 0.224687 9.66754 -0.323733 3.20457 -0.672139 1.98942 3.48736 -3.04275 0.983517 -0.97524 0.638628 -3.35956 -0.178182 -1.05946 -0.0651877 0.146087 -0.0636397 -0.313134 -37.1215 -1.83908 -11.5173 -0.64491 2.98843 -0.624846 -3.26481 -40.0569 -1.86089 -13.4803 -0.359744 -0.651511 -0.392481 -4.57875 248.656 -4.73574 82.7828 -1.79381 -10.7223 -1.4899 27.5605 -37.6483 -204.341 -0.0023338 -0.00383494 -0.00522719 0.0445938 -0.00411099 -0.0405002 -0.0405043 -0.0246516 -0.0209493 -0.0453843 -0.0156127 -0.172868 0.0258351 -0.0874783 -0.0743357 -0.0645447 0.214272 0.819014 0.0941427 1.1861 0.0495318 1.52324 0.918205 0.292424 0.837735 0.0752136 0.276935 1.71349 0.399726 1.22379 0.293732 -0.517592 -0.208247 -0.235586 -0.0684966 -0.383496 -0.074931 -0.120863 -5.67926 0.557586 -2.53915 0.161297 -1.6071 0.166743 -1.28186 -6.72626 -17.3322 -2.72389 -5.88781 -25.1025 -5.75194 -1.23919 39.1001 15.8553 9.37705 5.35117 14.474 5.20991 0.752978 -5.85274 -31.7374 -0.00252663 -0.00438624 -0.00444394 0.0428658 -0.002904 -0.0397886 -0.0415687 -0.023985 -0.0211044 -0.0441583 -0.0156274 -0.182339 0.0251311 -0.089834 -0.0723301 -0.0656436 0.194893 0.796777 0.0870599 1.15389 0.0454464 1.47306 0.893236 0.281512 0.814948 0.0713636 0.229856 1.66704 0.375672 1.19058 0.277793 -0.52182 -0.202616 -0.235305 -0.0666444 -0.373136 -0.0729047 -0.119634 -5.83115 0.542392 -2.57244 0.156898 -1.56374 0.162196 -1.28128 -6.25688 -16.8616 -2.55421 -5.72796 -24.4207 -5.59578 -1.17355 37.8881 15.4242 9.07175 5.20564 14.0803 5.06825 0.715265 -5.84826 -31.8864 0.00273807 0.00772068 -0.0124604 -0.0113218 0.0942524 -0.0381149 0.0479027 -0.0148388 0.0163716 -0.00818105 0.00916737 0.344501 -0.12638 0.115476 -0.109376 0.0662026 0.537644 0.00211334 0.18996 -0.270009 0.146992 -0.381012 0.817866 -0.13305 0.289913 -0.0762255 -6.77863 -0.00192102 -2.14456 -0.00697911 -1.2424 0.613704 -0.125148 0.208186 -0.0413614 -0.0686948 -0.0413397 0.0722796 11.2814 -2.72916 3.77649 -0.902801 -2.36048 -0.921762 1.27218 -17.1706 -0.0627159 -5.95405 -0.115092 5.68067 -0.0860001 -2.14285 -9.73108 13.9785 -3.35515 4.83052 4.93557 4.75239 -1.18414 6.94829 47.6918 0.00305358 0.00850861 -0.0130992 -0.0102243 0.0900309 -0.0364949 0.0498949 -0.0144346 0.017028 -0.00795341 0.00958522 0.356707 -0.12295 0.119539 -0.106399 0.0687427 0.543729 0.00212024 0.191708 -0.262581 0.147183 -0.357143 0.795835 -0.124896 0.282186 -0.0714026 -6.53471 -0.00183374 -2.06633 -0.00670673 -1.19659 0.624853 -0.121739 0.211832 -0.0402344 -0.0667831 -0.040213 0.0734351 11.4411 -2.65508 3.82954 -0.878293 -2.29622 -0.89674 1.28968 -17.1423 -0.0623738 -5.93859 -0.112432 5.52439 -0.084115 -2.13357 -9.23538 13.6019 -3.18633 4.70041 4.80403 4.62434 -1.12572 6.99454 47.935 -0.0912179 -0.12792 -0.48463 1.01531 0.389918 -0.283186 -1.56413 0.0230856 -0.462699 0.0452036 -0.270332 -5.68294 0.012328 -1.60432 0.0791498 -0.886143 20.3541 0.695689 7.00493 0.584833 4.05649 34.6858 -0.880434 11.6274 -0.430938 7.32137 -28.6053 1.4101 -8.97959 1.77339 -4.66087 -19.9094 0.190563 -6.1477 0.0586771 0.369553 0.0616176 -1.71849 -185.839 0.249017 -55.7168 0.0866887 1.67058 0.0830382 -14.3391 -644.272 -15.3805 -219.534 -5.12064 -13.5172 -5.24208 -76.3882 890.393 -12.1936 298.649 -5.23188 -4.55983 -4.01524 101.029 -224.693 -1146.19 -0.0943128 -0.138698 -0.45755 0.976507 0.403169 -0.2839 -1.56874 0.0224295 -0.465874 0.0438938 -0.272524 -5.83665 0.0119095 -1.66359 0.0768132 -0.924039 19.5075 0.67592 6.7166 0.567403 3.88693 33.5524 -0.858461 11.2473 -0.421103 7.08358 -28.6904 1.37138 -9.02367 1.72414 -4.708 -19.7667 0.185141 -6.11377 0.0569995 0.358823 0.0598564 -1.71641 -187.45 0.240445 -56.4265 0.0837278 1.62116 0.0801589 -14.6929 -620.571 -14.9443 -211.501 -4.97532 -13.1175 -5.09366 -73.6212 862.95 -11.8955 289.443 -5.10142 -4.46783 -3.91697 97.9152 -221.954 -1137.07 0.097081 0.134462 0.548092 -1.04114 -0.82299 0.445309 1.66312 -0.016932 0.572972 -0.0641476 0.362192 5.96554 -0.00244283 2.09975 -0.122475 1.34346 -23.0391 -0.172824 -7.91565 -0.0355789 -4.5883 -35.5705 0.18605 -12.4744 -0.0135331 -7.99333 59.8919 -1.7727 18.8417 -1.79204 10.5333 21.1631 -0.138337 7.21844 -0.0413496 -0.528742 -0.0404468 2.51313 194.996 -0.0346285 67.4388 -0.00579768 -2.60464 -0.00422886 24.0816 729.469 4.40803 248.281 2.10342 2.05063 1.53148 86.2333 -913.125 0.225172 -315.703 0.829542 -3.12597 0.268693 -112.696 238.806 1212.54 0.100015 0.145058 0.519296 -1.00163 -0.824497 0.441627 1.66504 -0.0164426 0.573153 -0.0623244 0.361891 6.11149 -0.00229222 2.14556 -0.118964 1.36894 -22.1198 -0.167224 -7.60267 -0.0330334 -4.40435 -34.4132 0.182893 -12.0715 -0.011324 -7.73735 59.129 -1.72416 18.6185 -1.74229 10.4213 20.9863 -0.134331 7.15545 -0.0401416 -0.513698 -0.0392594 2.4895 196.357 -0.0318666 67.8301 -0.00502907 -2.52991 -0.00348545 24.1711 703.462 4.2692 239.47 2.03987 1.96161 1.48362 83.1997 -885.067 0.251366 -306.035 0.818375 -3.0097 0.27195 -109.266 235.684 1201.61 -0.0855112 -0.120351 -0.441259 0.97495 0.119012 -0.146708 -1.46713 0.0101899 -0.469105 0.0273124 -0.258997 -5.35177 -0.0219502 -1.77005 0.0798878 -0.979576 18.5231 0.59323 6.09733 0.792154 3.25645 33.3056 -2.31842 11.6997 -1.26555 7.51949 -9.02245 1.38359 -1.7672 1.87897 -0.387526 -18.6784 0.0819526 -6.064 0.022599 0.219242 0.0264405 -1.92175 -175.063 -0.490506 -58.088 -0.150011 1.68878 -0.160535 -19.2457 -586.215 -13.153 -193.883 -4.40587 -17.7993 -4.44825 -63.6568 854.949 -36.9408 295.925 -12.963 -18.9689 -12.7323 105.795 -210.82 -1077.03 -0.0886135 -0.130957 -0.415723 0.937535 0.138974 -0.150898 -1.47313 0.00988412 -0.471691 0.0264896 -0.261244 -5.50632 -0.0214375 -1.82211 0.0775362 -1.0133 17.7339 0.576261 5.8362 0.769148 3.11015 32.2147 -2.25743 11.3194 -1.23305 7.27738 -9.6155 1.34561 -1.99912 1.82689 -0.545879 -18.5585 0.0794811 -6.02883 0.0219013 0.212603 0.025635 -1.91298 -176.791 -0.47899 -58.6747 -0.146541 1.63898 -0.156797 -19.4469 -564.253 -12.7777 -186.6 -4.2801 -17.2844 -4.32151 -61.2532 828.555 -35.9712 286.822 -12.6228 -18.4856 -12.3976 102.562 -208.368 -1069.19 0.0247533 0.0219926 0.188335 -0.385742 0.106141 -0.0524612 0.422902 0.0260244 0.106891 -0.038545 0.0316504 0.982421 0.101235 0.178444 -0.235995 -0.0131705 -7.93718 -0.0921144 -2.71826 0.0753213 -1.60097 -13.195 0.59063 -4.47575 -0.192172 -2.56293 -7.57803 1.32238 -2.87542 0.345072 -1.88729 5.3766 0.220896 1.50628 0.0809296 -0.322175 0.0772331 0.311123 32.1829 2.19001 7.51428 0.764392 -5.09141 0.727873 0.340741 251.527 2.20838 85.4228 0.691953 -1.145 0.552994 29.5337 -338.864 9.01723 -114.559 3.05006 -4.36675 3.33269 -39.2439 60.643 269.694 0.0252319 0.0243375 0.180352 -0.372957 0.0983477 -0.0493078 0.421146 0.0253255 0.107238 -0.037483 0.0327577 1.01933 0.0985092 0.194822 -0.22956 -3.13312e-05 -7.66118 -0.089429 -2.62425 0.0736068 -1.54527 -12.7975 0.575014 -4.34105 -0.186584 -2.48534 -7.19505 1.28665 -2.73816 0.335966 -1.80034 5.31283 0.214963 1.49285 0.0787546 -0.313297 0.075159 0.311877 32.6833 2.13104 7.76892 0.743804 -4.95258 0.708278 0.484779 243.422 2.14453 82.6777 0.671848 -1.12088 0.536694 28.5895 -328.997 8.77954 -111.225 2.96975 -4.2419 3.24456 -38.1028 59.6914 266.914 0.026045 0.0189542 0.227745 0.178131 -0.243717 -0.24395 0.436483 -0.119996 0.157323 0.0574922 0.103093 0.797257 0.0854913 0.317758 0.317648 0.238425 -9.65617 -2.86426 -3.19597 -0.0411633 -2.02616 6.08899 6.72617 2.5619 5.64076 1.81259 17.5464 -2.59373 6.14209 1.30002 3.57881 5.51385 -1.01194 1.93962 -0.32788 0.488707 -0.3382 0.715454 25.6007 1.84918 9.66173 0.527629 6.86743 0.574947 3.98128 306.619 60.9084 101.781 20.8946 1.41951 20.3279 33.609 156.336 115.724 61.3574 41.1658 97.1198 37.6073 26.4274 61.9924 258.991 0.0245652 0.0164601 0.223512 0.171733 -0.233801 -0.238506 0.41812 -0.116749 0.150875 0.0559224 0.0989762 0.732868 0.0831629 0.294861 0.309014 0.223356 -9.43552 -2.78677 -3.12306 -0.0402677 -1.97954 5.89709 6.54363 2.48344 5.48765 1.75799 16.9513 -2.52351 5.93568 1.26463 3.45771 5.30925 -0.984553 1.86862 -0.319007 0.475364 -0.329048 0.689881 23.9826 1.79882 9.09129 0.513246 6.68075 0.559279 3.77017 299.177 59.2605 99.3129 20.3292 1.3857 19.7779 32.7951 151.639 112.583 59.5399 40.0487 94.4835 36.5867 25.6589 59.8467 248.923 -0.00530666 -0.00468254 -0.0396141 0.0812512 -0.0236966 0.0131077 -0.0906834 -0.0233024 -0.0272999 -0.00592273 -0.00793519 -0.209355 -0.152884 -0.054568 -0.0735632 -0.00313252 1.66924 0.0124575 0.545071 -0.171855 0.297856 2.77918 -1.04461 1.0524 -0.194525 0.697056 1.69225 0.562062 0.508129 0.229804 0.296689 -1.153 -0.196993 -0.359995 -0.0644119 -0.0507048 -0.0622128 -0.104774 -6.86012 -3.30341 -1.95928 -1.08556 -1.59066 -1.08029 -0.43845 -52.895 -0.318152 -17.4014 -0.137496 3.54112 -0.156378 -5.64788 71.3715 -17.6622 26.0075 -5.94695 -3.10574 -6.10276 10.06 -13.0052 -57.7471 -0.0054141 -0.00519851 -0.0379111 0.0785397 -0.0219795 0.0123739 -0.0903472 -0.0226723 -0.0272693 -0.00576606 -0.0081497 -0.217569 -0.148744 -0.0577263 -0.0715784 -0.00584178 1.61069 0.0120785 0.525854 -0.167269 0.287093 2.69513 -1.01639 1.02095 -0.189336 0.676389 1.60757 0.546808 0.481388 0.223523 0.280821 -1.13966 -0.191666 -0.356227 -0.0626704 -0.049363 -0.060531 -0.103943 -6.97424 -3.21397 -2.00636 -1.05617 -1.54774 -1.05104 -0.460073 -51.1799 -0.308655 -16.8358 -0.133474 3.44667 -0.151854 -5.46337 69.2878 -17.185 25.2525 -5.7863 -3.02301 -5.93786 9.77041 -12.804 -57.1722 0.227075 0.00656799 1.2544 0.739073 0.356463 -1.32158 3.82567 -0.0203972 1.19242 0.0382773 0.744996 0.226784 -0.0414362 -0.266085 0.114513 -0.28742 -53.1255 1.36071 -17.7565 1.59613 -9.94148 25.2842 2.47918 8.4994 1.10239 4.89172 -25.9116 -0.679247 -9.0198 -0.306856 -6.03402 48.4134 -0.161761 15.4546 -0.0631597 0.35226 -0.0566006 4.68029 6.73323 -0.89465 -5.13592 -0.266385 2.47499 -0.275909 -6.73931 1686.3 -27.0369 563.425 -9.5391 -30.7487 -9.00246 188.77 649.356 44.5754 218.207 17.2459 20.9436 14.7412 73.841 544.798 1797.53 0.218887 0.00118495 1.2255 0.714917 0.355506 -1.28883 3.70482 -0.0198556 1.15437 0.037209 0.721329 0.108192 -0.0403442 -0.296419 0.11134 -0.302255 -51.7937 1.3235 -17.3113 1.5523 -9.69387 24.5283 2.4113 8.24533 1.07185 4.74476 -25.5238 -0.661024 -8.8804 -0.298975 -5.93389 46.9564 -0.157472 14.9873 -0.0614801 0.342453 -0.0551002 4.5372 4.12158 -0.871073 -5.80783 -0.259389 2.40641 -0.268662 -6.82796 1642.88 -26.2972 548.918 -9.27821 -29.9032 -8.75617 183.909 630.548 43.3557 211.887 16.7744 20.3645 14.3379 71.7025 528.81 1740.8 -0.188793 -0.00520995 -1.03473 -0.576108 -0.622729 1.26424 -3.18138 0.0742323 -1.11282 0.0470793 -0.745182 -0.182051 0.0628053 -0.33512 0.211291 -0.325586 43.8185 -0.401452 14.7269 -1.0736 8.29349 -19.71 -2.86647 -7.48977 -0.850351 -4.51021 45.1088 0.27971 14.5919 0.468161 8.91216 -40.2627 0.618049 -13.8763 0.213032 0.373298 0.206129 -4.91853 -5.43429 1.35638 -7.74096 0.445473 4.56361 0.474135 -6.52633 -1390.84 7.05108 -466.423 2.68788 20.2236 2.57671 -157.355 -506.204 -50.745 -184.906 -19.3177 -16.1721 -16.7078 -71.8819 -453.094 -1494.65 -0.18214 -0.00113708 -1.01054 -0.557379 -0.612428 1.2323 -3.08219 0.0722291 -1.07833 0.045827 -0.722362 -0.0921807 0.0611267 -0.297678 0.205618 -0.299674 42.7126 -0.39032 14.355 -1.04407 8.08521 -19.1224 -2.78828 -7.26888 -0.826799 -4.37711 44.1238 0.272269 14.2759 0.455802 8.71852 -39.0621 0.601372 -13.4636 0.207283 0.36338 0.200568 -4.77297 -3.45212 1.32013 -6.91852 0.43357 4.44109 0.46146 -6.14456 -1354.87 6.85465 -454.359 2.61323 19.6663 2.50512 -153.284 -491.572 -49.361 -179.588 -18.7911 -15.7251 -16.2521 -69.8301 -439.891 -1448.09 -0.273094 0.0068485 -1.57814 -1.05291 0.220879 1.45196 -4.59557 0.0406749 -1.50097 0.00169413 -0.988659 0.39993 0.0741528 0.0782016 0.0554866 -0.0149808 66.8673 -1.55964 22.4596 -1.95154 12.6902 -36.0064 -3.50904 -12.0975 -1.21425 -6.68142 -15.6663 -1.12193 -4.66955 -1.43419 -2.01193 -58.1335 0.330877 -19.1362 0.130074 -0.0205942 0.118101 -6.22611 14.0833 1.60343 3.50698 0.54637 1.20208 0.543442 0.277473 -2122.81 30.792 -711.601 11.3047 37.4851 10.507 -239.991 -924.603 -63.1093 -310.593 -23.6697 -23.732 -20.8608 -104.886 -654.05 -2108.81 -0.261981 0.0161636 -1.54467 -1.01684 0.199008 1.41821 -4.43969 0.039593 -1.44982 0.00170481 -0.955519 0.594337 0.0721996 0.144612 0.0541109 0.0267192 65.2521 -1.51676 21.9167 -1.8976 12.3861 -34.9016 -3.41269 -11.7263 -1.18012 -6.47408 -14.668 -1.09119 -4.3513 -1.39453 -1.84172 -56.2934 0.322082 -18.5291 0.126608 -0.0195584 0.114962 -6.02772 18.1356 1.56119 4.8924 0.531972 1.17227 0.529135 0.765111 -2069.45 29.9446 -693.708 10.9939 36.447 10.218 -233.952 -897.336 -61.3776 -301.434 -23.0207 -23.0679 -20.2885 -101.793 -634.091 -2037.04 -0.0279531 -0.0196147 -0.244717 -0.201123 0.247306 0.271902 -0.46827 -0.110174 -0.169744 -0.129781 -0.095515 -0.822957 -0.308478 -0.309951 -0.338323 -0.174185 10.377 -0.353644 3.49558 -1.04489 2.24601 -6.87491 -2.6383 -2.69311 -3.96491 -1.57571 -17.7978 4.99313 -6.30902 1.48135 -3.51715 -5.91459 -0.931466 -2.08875 -0.341088 -1.09928 -0.342504 -0.775464 -26.4029 -6.66646 -9.57555 -2.34651 -7.31423 -2.38262 -3.71893 -329.519 7.13921 -110.674 1.79857 21.5138 2.13564 -37.4205 -176.515 -45.7658 -65.8602 -16.7278 -68.4769 -15.3812 -26.5251 -66.4935 -275.456 -0.0263204 -0.0168437 -0.240278 -0.193897 0.23686 0.265853 -0.448191 -0.107183 -0.162674 -0.126251 -0.0914303 -0.752278 -0.300105 -0.285399 -0.329125 -0.159731 10.1421 -0.343917 3.41634 -1.01633 2.19452 -6.65819 -2.56651 -2.60992 -3.85717 -1.52682 -17.1803 4.8579 -6.09286 1.44139 -3.39457 -5.69193 -0.906184 -2.01129 -0.331831 -1.06938 -0.333209 -0.747455 -24.6422 -6.48552 -8.9671 -2.28283 -7.11537 -2.31796 -3.50144 -321.57 6.9427 -108.003 1.7488 20.9256 2.07677 -36.5161 -171.21 -44.5205 -63.9005 -16.2727 -66.6163 -14.9627 -25.7471 -64.1648 -264.543 -0.00803692 -0.00715738 -0.0596034 0.119473 -0.0333895 0.0196725 -0.137304 0.0307804 -0.0521029 0.0874871 -0.02618 -0.319673 -0.031185 -0.138049 0.159807 -0.0709008 2.51169 -0.27795 0.877937 -0.826745 0.545227 4.08649 -1.69466 1.51473 -1.00055 0.888794 2.38303 -0.708394 0.763849 -0.0255293 0.534927 -1.74561 0.259498 -0.635935 0.0849472 0.737594 0.0951249 -0.248463 -10.4716 -0.674674 -4.17283 -0.19839 3.45011 -0.205322 -1.85135 -79.5923 5.79754 -27.4065 1.95061 17.347 1.91875 -9.72639 104.944 -28.6881 37.6808 -9.92929 -16.8061 -9.65276 14.3178 -19.6888 -87.6105 -0.00819137 -0.00791588 -0.0570555 0.11548 -0.0308921 0.0185785 -0.136726 0.0299443 -0.0517416 0.0851106 -0.026107 -0.331587 -0.0303456 -0.141178 0.155463 -0.0731193 2.4239 -0.27048 0.847559 -0.804447 0.526464 3.96281 -1.64886 1.46934 -0.973559 0.862075 2.26093 -0.689231 0.72393 -0.024917 0.508833 -1.72484 0.252449 -0.627573 0.0826394 0.717558 0.092541 -0.244704 -10.6323 -0.656513 -4.20817 -0.193055 3.35633 -0.1998 -1.85082 -77.0181 5.64173 -26.5245 1.89819 16.8792 1.86718 -9.41621 101.878 -27.9129 36.5853 -9.66097 -16.3528 -9.39189 13.9047 -19.3793 -86.7031 0.0140976 0.0125544 0.105086 -0.210547 0.058232 -0.0335988 0.240852 -0.0230161 0.0928551 -0.018091 0.0427952 0.560759 -0.152328 0.240733 -0.233892 0.105834 -4.42839 0.0104421 -1.45015 -0.300505 -0.801166 -7.20164 -1.08997 -2.53563 -0.932351 -1.42486 -4.15566 0.523857 -1.4011 0.451469 -0.924416 3.06208 -0.193658 1.12785 -0.0638742 -0.150885 -0.0653934 0.450437 18.3692 -3.28905 7.28911 -1.08928 -5.04891 -1.14694 3.23179 140.331 -0.0759555 46.2531 -0.0978306 6.60698 -0.00552075 15.07 -184.943 -19.2711 -64.1135 -6.48946 -16.5574 -6.23725 -22.9834 34.5374 153.685 0.0143698 0.013888 0.100599 -0.203514 0.0538552 -0.0317026 0.239848 -0.0223888 0.0921853 -0.0175908 0.0427539 0.581723 -0.14819 0.246282 -0.227531 0.110241 -4.27372 0.0102669 -1.39928 -0.292176 -0.772447 -6.98375 -1.06021 -2.45928 -0.906869 -1.38161 -3.94196 0.50972 -1.32935 0.439374 -0.878984 3.02574 -0.188379 1.11288 -0.062133 -0.146712 -0.0636106 0.443458 18.6526 -3.19971 7.35241 -1.05969 -4.9116 -1.11578 3.23145 135.795 -0.0761757 44.7548 -0.0959496 6.42401 -0.00611887 14.5797 -179.542 -18.7451 -62.2453 -6.31227 -16.105 -6.06699 -22.3164 33.9952 152.097 -0.357906 0.176846 -1.68944 -1.74706 -0.221196 1.64236 -6.01625 -0.0713383 -2.03252 -0.111253 -1.25093 7.81988 0.0393718 2.95314 0.0160758 2.02859 71.6482 -2.15724 23.2614 -2.63857 13.0001 -59.7404 -1.57999 -20.2721 -0.90677 -12.2669 16.4805 -1.65628 5.88345 -0.427235 4.93112 -76.0772 -0.618708 -25.6129 -0.216893 -0.984941 -0.222394 -8.7039 255.335 0.874265 92.6458 0.294052 0.401142 0.321673 36.0023 -2275.27 43.2742 -745.701 14.2271 51.7433 13.4239 -240.063 -1534.03 -32.0433 -518.746 -9.2726 -20.3976 -10.7477 -177.449 -855.776 -2237.57 -0.341818 0.188401 -1.65967 -1.68676 -0.242534 1.60748 -5.79927 -0.0693701 -1.9594 -0.10814 -1.20611 7.96111 0.0384018 2.99103 0.0158603 2.04466 70.0452 -2.09773 22.7441 -2.56525 12.7162 -57.8995 -1.53501 -19.6482 -0.880082 -11.8893 17.0212 -1.61082 6.05386 -0.414293 4.99654 -73.5602 -0.601646 -24.7665 -0.210915 -0.957429 -0.216262 -8.41698 256.044 0.852667 92.6824 0.286786 0.395027 0.313678 35.8786 -2220.78 42.0792 -727.885 13.834 50.3027 13.0528 -234.357 -1488.66 -31.1379 -503.411 -9.00833 -19.8086 -10.4443 -172.208 -828.741 -2151.76 -0.232778 0.0963987 -1.02744 -0.941886 -0.970761 1.30491 -3.91913 -0.0202671 -1.42506 -0.0865383 -0.931329 4.24066 -0.0264595 1.20772 -0.0971698 0.656837 43.5412 -0.638023 14.2762 -1.44706 7.94929 -32.2207 -2.16817 -10.7953 -1.76104 -6.65788 70.343 -0.0757795 23.5846 0.387539 14.5796 -49.585 -0.181815 -17.5467 -0.0725338 -0.760418 -0.0843483 -6.52886 138.234 -0.558815 41.6576 -0.175675 -2.07012 -0.188858 10.953 -1382.37 12.0636 -456.019 3.57114 28.1379 3.39593 -148.857 -827.486 -39.8262 -277.451 -12.9618 -32.7908 -13.1998 -93.2529 -557.92 -1521.36 -0.223771 0.100693 -1.00636 -0.910885 -0.956002 1.27362 -3.79014 -0.0197031 -1.37883 -0.0841521 -0.901477 4.27494 -0.0257015 1.22481 -0.0944436 0.669055 42.5043 -0.620289 13.9371 -1.40708 7.76279 -31.2538 -2.1085 -10.4713 -1.71242 -6.45836 68.8539 -0.073482 23.0848 0.377614 14.2686 -48.0489 -0.176763 -17.0069 -0.0705257 -0.739464 -0.0820182 -6.33037 137.711 -0.542787 41.6049 -0.170618 -2.01201 -0.183435 11.0161 -1347.93 11.7273 -444.672 3.47119 27.3592 3.30082 -145.161 -803.455 -38.7313 -269.393 -12.605 -31.8869 -12.837 -90.5435 -541.176 -1469.5 -0.259317 0.106593 -1.14799 -1.06707 -0.901926 1.35728 -4.36567 -0.0999381 -1.57228 -0.105334 -1.04753 4.69153 -0.115713 1.3519 0.0465459 0.65577 48.6516 -1.63913 15.6917 -2.27927 8.69338 -36.5031 -1.94744 -13.0207 -1.46631 -8.24489 65.3992 0.114655 21.9092 0.195447 13.7577 -55.2335 -0.855695 -19.4176 -0.303129 -0.922503 -0.31149 -7.16634 152.957 -2.48561 46.4361 -0.813194 1.03771 -0.85733 12.3177 -1544.63 33.0726 -504.045 10.7105 45.4518 10.3136 -160.687 -937.461 -36.4023 -327.869 -11.964 -28.0911 -12.1949 -118.987 -621.468 -1696.88 -0.249218 0.111563 -1.12458 -1.03193 -0.890625 1.32512 -4.22143 -0.0972131 -1.52101 -0.102433 -1.01389 4.73417 -0.112531 1.37196 0.0453904 0.672158 47.496 -1.5942 15.3208 -2.21663 8.4907 -35.4071 -1.89363 -12.632 -1.42555 -7.99973 64.1017 0.111825 21.474 0.190807 13.4806 -53.5178 -0.832364 -18.8183 -0.294866 -0.897109 -0.302999 -6.9476 152.48 -2.41725 46.4024 -0.79082 1.01187 -0.83375 12.3935 -1506.22 32.1657 -491.536 10.4167 44.2017 10.0306 -156.717 -910.229 -35.398 -318.37 -11.6336 -27.3124 -11.8586 -115.555 -602.779 -1638.79 0.131383 -0.0197602 0.48288 -0.226172 -0.728257 0.602532 2.22757 0.301618 0.878465 0.0845278 0.578081 -0.794599 0.4144 -0.273151 -0.0455016 -0.0115988 -20.3729 2.46286 -6.55855 0.98557 -3.75331 -7.71127 -1.30492 -3.96488 1.99662 -2.61417 52.7776 1.52038 16.8405 0.547903 8.45822 28.2492 2.55268 10.5735 0.924279 0.730711 0.922552 4.30545 -25.1097 8.95017 -8.55332 3.13613 -0.98793 3.10111 -2.99685 645.848 -51.4315 210.485 -15.5689 -19.6966 -15.5288 66.7893 -197.818 -22.9935 -89.9879 -10.1428 33.5751 -6.70689 -45.935 318.225 987.177 0.129935 -0.0138213 0.464503 -0.215758 -0.717557 0.589386 2.18504 0.293456 0.86062 0.0822694 0.566026 -0.656335 0.403202 -0.226773 -0.0441958 0.0122012 -19.7088 2.39646 -6.34345 0.959462 -3.62898 -7.42891 -1.26884 -3.83279 1.94321 -2.52838 51.6737 1.47937 16.4932 0.533506 8.29481 27.6342 2.48361 10.3373 0.899265 0.711181 0.897587 4.20565 -21.9075 8.70832 -7.47954 3.05137 -0.959587 3.01731 -2.63402 625.979 -50.0451 203.991 -15.1495 -19.1755 -15.1104 64.715 -191.2 -22.3581 -87.1271 -9.8636 32.6773 -6.52114 -44.5475 310.873 968.746 0.238272 -0.618223 0.621412 4.88855 5.37551 -4.27497 3.93304 0.22722 1.40863 0.229911 0.910043 -27.3031 0.0181793 -9.06953 -0.10771 -5.49952 -26.8582 7.12434 -8.43843 6.05713 -4.51644 167.106 4.14903 55.6476 0.194068 34.4492 -390.003 -0.282215 -128.366 -2.12946 -77.3723 49.4282 1.92894 17.3163 0.63153 1.97042 0.682684 6.31916 -891.146 0.310048 -296.537 0.20245 -2.51468 0.160221 -98.543 858.238 -149.806 275.36 -52.5004 -126.577 -48.6872 84.715 4290.5 84.9928 1432.76 26.8637 16.9279 28.9076 479.415 554.28 -152.941 0.210686 -0.655533 0.657511 4.71321 5.32024 -4.19096 3.64807 0.220947 1.31082 0.223359 0.849258 -27.7312 0.0173662 -9.21372 -0.105519 -5.58547 -27.2502 6.9278 -8.58366 5.88698 -4.62039 161.843 4.02944 53.893 0.181814 33.3661 -382.7 -0.276476 -125.979 -2.07626 -75.934 46.5826 1.87569 16.3435 0.614084 1.91431 0.663837 5.97908 -892.228 0.294722 -296.925 0.194642 -2.46226 0.153492 -98.6902 858.67 -145.673 275.807 -51.0528 -123.02 -47.3436 85.0646 4161.65 82.5669 1389.71 26.0928 16.3493 28.0843 464.996 526.544 -232.051 -0.0554813 -0.239025 -0.909361 0.27476 1.12715 0.652338 -0.941226 -0.177524 -0.284752 -0.0831277 -0.0423861 -10.356 -0.382666 -3.59335 -0.230331 -2.06478 38.4456 -0.162171 12.7723 1.38569 8.00098 9.39508 6.0305 3.16042 3.00353 1.39514 -81.5098 0.100005 -28.3159 0.607366 -17.6798 -11.9386 -1.50142 -3.73872 -0.493266 -0.709052 -0.488711 -1.08211 -335.893 -8.29758 -115.081 -2.77815 -5.04579 -2.79751 -40.4962 -1219.62 2.16815 -405.858 1.89921 -31.4914 0.865868 -134.885 241.247 104.083 81.1057 38.8076 52.2144 35.0578 26.7712 -134.5 -1179.53 -0.054999 -0.235161 -0.88216 0.265243 1.10098 0.633122 -0.924342 -0.172719 -0.279918 -0.0808906 -0.0429833 -10.1318 -0.372312 -3.51482 -0.224124 -2.02018 37.3497 -0.157944 12.4081 1.34785 7.77322 9.10499 5.86673 3.06286 2.9218 1.35011 -79.4588 0.0972029 -27.6013 0.590689 -17.2325 -11.6879 -1.46078 -3.66174 -0.479915 -0.689969 -0.475485 -1.06095 -328.01 -8.07306 -112.369 -2.70297 -4.90981 -2.72181 -39.5349 -1185.43 2.11295 -394.477 1.84894 -30.6318 0.843571 -131.102 234.102 101.257 78.7037 37.7539 50.7937 34.1059 25.9767 -131.47 -1151.59 diff --git a/examples/PACKAGES/pod/Ta/dump_ld b/examples/PACKAGES/pod/Ta/dump_ld new file mode 100644 index 0000000000..38ef4d6446 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/dump_ld @@ -0,0 +1,25 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +16 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +0.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] c_ld[62] c_ld[63] c_ld[64] c_ld[65] c_ld[66] c_ld[67] c_ld[68] c_ld[69] c_ld[70] c_ld[71] c_ld[72] c_ld[73] c_ld[74] c_ld[75] c_ld[76] c_ld[77] c_ld[78] c_ld[79] c_ld[80] c_ld[81] c_ld[82] c_ld[83] c_ld[84] c_ld[85] c_ld[86] c_ld[87] c_ld[88] c_ld[89] c_ld[90] c_ld[91] c_ld[92] c_ld[93] c_ld[94] c_ld[95] c_ld[96] c_ld[97] c_ld[98] c_ld[99] c_ld[100] c_ld[101] c_ld[102] c_ld[103] c_ld[104] c_ld[105] c_ld[106] c_ld[107] c_ld[108] c_ld[109] c_ld[110] c_ld[111] c_ld[112] c_ld[113] c_ld[114] c_ld[115] c_ld[116] c_ld[117] c_ld[118] c_ld[119] c_ld[120] c_ld[121] c_ld[122] +1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 +2 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 +3 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 +4 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9 +5 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 0.0452344 0.640195 0.0454229 34.845 5086.16 0.455953 1697.02 0.15729 4.05609 0.161461 566.761 -4567.27 -21.3086 -1531.43 -7.13475 -25.2762 -7.05036 -516.319 2981.75 44.8896 996.65 15.6495 32.0326 15.2019 334.014 2654.81 17065.3 4.1942 10.6338 -10.2592 8.89987 -17.452 5.72368 35.6791 0.0153672 11.9124 0.0731912 7.18855 229.349 0.0205601 76.5232 0.1829 45.9989 213.472 0.995953 71.5781 1.18139 43.3592 160.651 2.41856 53.6976 1.72585 32.3831 617.742 2.06367 206.376 1.98387 124.429 303.515 0.130725 101.336 0.0439927 0.622621 0.044176 33.8885 4946.55 0.443437 1650.44 0.152973 3.94475 0.157029 551.203 -4441.89 -20.7237 -1489.39 -6.9389 -24.5823 -6.85683 -502.146 2899.9 43.6574 969.292 15.2199 31.1533 14.7846 324.845 2581.93 16596.9 +6 4.50673 10.9356 -9.47393 9.54877 -18.1586 5.10538 40.0632 0.136767 13.4178 0.133502 8.13535 235.887 0.0958326 78.7369 0.17742 47.4151 177.044 1.95914 59.3807 1.50419 36.3874 179.853 1.55397 60.0841 2.18171 36.3246 650.409 0.307592 217.275 0.907229 130.862 356.147 1.21581 119.279 0.409523 1.18679 0.413083 40.1376 5088.22 2.06717 1698.4 0.702671 3.82705 0.692145 567.678 -3308.53 -36.6114 -1109.68 -11.6111 -28.1096 -12.1846 -374.403 3387.56 29.2693 1131.7 9.71345 41.0929 9.75169 378.914 3166.01 18641.1 4.3829 10.6351 -9.21362 9.2864 -17.6597 4.9651 38.9624 0.133009 13.0491 0.129834 7.91182 229.405 0.0931994 76.5735 0.172545 46.1123 172.18 1.90531 57.7492 1.46286 35.3876 174.911 1.51127 58.4332 2.12176 35.3265 632.538 0.299141 211.305 0.882302 127.267 346.361 1.1824 116.002 0.39827 1.15418 0.401733 39.0348 4948.42 2.01037 1651.74 0.683364 3.7219 0.673127 552.08 -3217.62 -35.6055 -1079.19 -11.292 -27.3372 -11.8498 -364.115 3294.48 28.4651 1100.6 9.44656 39.9638 9.48374 368.503 3079.02 18128.9 +7 4.45432 10.9846 -9.68605 9.05207 -18.5817 5.63187 39.1442 0.0934148 13.0864 0.148189 7.92204 238.052 0.0706752 79.4665 0.296013 47.7977 185.097 1.1399 62.0234 0.87225 38.104 161.659 0.831017 54.0089 0.99937 32.5378 681.202 3.99333 227.232 2.884 136.688 343.996 0.820922 115.002 0.278226 1.30227 0.276356 38.556 5158.95 1.53164 1722.16 0.514437 6.41505 0.50335 575.741 -3537.13 -21.783 -1185.24 -7.41091 -16.6684 -7.21183 -399.197 2887.05 14.841 964.536 4.8496 17.8476 5.00775 322.977 3023.01 18384.2 4.3336 10.6869 -9.42356 8.80676 -18.0781 5.47925 38.0834 0.0908833 12.7317 0.144173 7.70735 231.601 0.0687599 77.3129 0.287991 46.5024 180.081 1.109 60.3425 0.848612 37.0714 157.278 0.808496 52.5452 0.972287 31.656 662.741 3.88511 221.074 2.80584 132.984 334.674 0.798675 111.885 0.270686 1.26698 0.268866 37.5111 5019.14 1.49013 1675.49 0.500496 6.2412 0.489709 560.138 -3441.27 -21.1926 -1153.12 -7.21007 -16.2166 -7.01639 -388.379 2808.81 14.4388 938.396 4.71817 17.3639 4.87204 314.224 2941.09 17886 +8 4.34624 10.911 -10.2933 9.55694 -18.4598 5.79779 37.2527 0.0546847 12.5084 0.0864543 7.57785 234.778 0.143439 78.4261 0.182927 47.227 208.95 0.898015 70.3346 1.21582 42.7395 180.123 2.39002 60.2395 1.98934 36.401 672.022 0.388688 224.63 1.22807 135.558 319.303 0.468717 107.213 0.155655 0.741021 0.162707 36.263 5051.87 3.08646 1687.54 1.08034 3.93615 1.06058 564.923 -4241.6 -18.2293 -1427.76 -6.49291 -24.6807 -6.14031 -485.05 3394.83 45.0455 1135.35 15.0371 37.4937 15.1781 380.982 2736.83 17248.3 4.22502 10.6066 -10.0062 9.29038 -17.9449 5.63608 36.2137 0.0531595 12.1595 0.0840429 7.36649 228.23 0.139438 76.2387 0.177824 45.9097 203.122 0.872968 68.3728 1.18191 41.5474 175.099 2.32336 58.5593 1.93385 35.3858 653.278 0.377846 218.365 1.19382 131.777 310.397 0.455644 104.222 0.151313 0.720353 0.158169 35.2515 4910.96 3.00038 1640.48 1.05021 3.82636 1.031 549.166 -4123.3 -17.7209 -1387.94 -6.31181 -23.9923 -5.96904 -471.521 3300.14 43.7891 1103.69 14.6177 36.4479 14.7548 370.356 2660.49 16767.2 +9 4.40538 10.5898 -10.8079 9.96778 -17.2881 6.11061 38.2712 0.162506 12.8629 0.214595 7.86846 221.147 0.260034 73.9095 0.234692 44.4909 230.348 1.74814 76.9616 2.08091 46.5457 195.931 6.25936 66.9007 4.69967 41.2642 589.39 0.449804 197.909 0.84872 119.649 332.477 1.41175 111.745 0.50332 1.86426 0.524311 37.8644 4618.21 5.43028 1543.45 1.79042 4.90108 1.78573 517.153 -4909.42 -37.2582 -1640.29 -12.3309 -44.3505 -11.9858 -549.296 3851.3 123.037 1315.03 47.3641 92.3786 45.1867 459.935 2888.35 16690.1 4.28201 10.2932 -10.5052 9.68864 -16.804 5.93948 37.1994 0.157955 12.5027 0.208585 7.6481 214.954 0.252751 71.8396 0.22812 43.245 223.897 1.69919 74.8064 2.02264 45.2422 190.444 6.08407 65.0272 4.56806 40.1086 572.884 0.437208 192.367 0.824952 116.298 323.166 1.37222 108.615 0.489224 1.81206 0.509628 36.8041 4488.88 5.27821 1500.23 1.74028 4.76382 1.73572 502.67 -4771.93 -36.2148 -1594.35 -11.9856 -43.1085 -11.6501 -533.913 3743.44 119.591 1278.2 46.0376 89.7916 43.9212 447.055 2807.46 16222.7 +10 4.50594 10.8915 -9.55195 9.65284 -17.7806 5.04756 40.0455 0.0507701 13.4174 0.20445 8.12717 233.967 0.0234821 78.1422 0.367235 47.0078 179.956 0.479218 60.5411 0.973057 37.463 183.778 2.29185 61.5429 1.86998 37.4124 623.555 0.944803 208.61 1.82189 125.797 355.895 0.451208 119.244 0.1559 1.817 0.147449 40.1525 5026.01 0.504434 1678.63 0.171232 7.88882 0.171573 561.717 -3390.32 -9.02832 -1140.58 -3.15841 -18.3321 -3.08051 -387.206 3498.89 43.6338 1171.7 14.7433 35.602 14.6093 394.149 3162.93 18479.5 4.38132 10.5902 -9.28777 9.38586 -17.2888 4.90796 38.9379 0.0493659 13.0463 0.198795 7.90239 227.496 0.0228326 75.9809 0.357078 45.7076 174.979 0.465963 58.8666 0.946144 36.4268 178.695 2.22846 59.8408 1.81826 36.3776 606.309 0.918671 202.84 1.7715 122.317 346.052 0.438728 115.946 0.151588 1.76674 0.143371 39.0419 4887 0.490483 1632.2 0.166496 7.67063 0.166828 546.181 -3296.55 -8.77862 -1109.03 -3.07105 -17.8251 -2.99531 -376.497 3402.12 42.427 1139.29 14.3355 34.6173 14.2053 383.248 3075.45 17968.4 +11 4.48993 10.6274 -10.4336 9.72103 -16.8017 5.88229 39.7606 0.201311 13.3626 0.299864 8.1616 222.754 0.129822 74.4558 0.244233 44.8101 214.706 1.35096 71.8596 1.5182 43.9076 186.379 6.17036 63.2283 4.76521 38.8782 556.775 3.72796 186.489 2.70096 112.357 352.101 1.78271 118.333 0.623308 2.65545 0.653349 40.0878 4669.03 2.72112 1560.62 0.87729 5.11923 0.892669 523.099 -4418.27 -27.8003 -1478.75 -9.0183 -31.242 -9.25826 -496.97 3573.41 118.303 1212.26 43.6248 91.3624 42.7357 418.48 3118.03 17468.4 4.36557 10.333 -10.1446 9.45178 -16.3363 5.71936 38.6594 0.195735 12.9925 0.291558 7.93554 216.585 0.126226 72.3935 0.237468 43.569 208.759 1.31354 69.8692 1.47615 42.6915 181.217 5.99945 61.477 4.63322 37.8014 541.353 3.6247 181.324 2.62615 109.245 342.348 1.73333 115.055 0.606044 2.5819 0.635253 38.9775 4539.71 2.64575 1517.4 0.852991 4.97744 0.867944 508.61 -4295.9 -27.0303 -1437.79 -8.76852 -30.3766 -9.00183 -483.205 3474.44 115.026 1178.69 42.4165 88.8319 41.5521 406.889 3031.67 16984.6 +12 4.36435 10.5657 -11.097 9.70071 -16.9706 6.33232 37.5651 0.181445 12.6505 0.232098 7.68793 220.163 0.20302 73.4941 0.222712 44.1619 242.862 1.85276 81.4947 1.64056 49.4398 185.589 5.81627 62.5969 3.98205 38.793 567.989 0.712967 189.89 0.901367 114.295 323.333 1.56174 108.886 0.585446 1.99773 0.585194 37.0504 4587.65 4.23042 1531.43 1.35376 4.64075 1.39319 511.965 -5315.11 -40.5482 -1783.54 -13.0846 -35.904 -12.7984 -602.52 3550.59 111.274 1197.57 42.3179 76.1825 40.3847 408.882 2783.01 16310.8 4.24291 10.2717 -10.7883 9.43077 -16.4984 6.15611 36.5198 0.176396 12.2985 0.225639 7.47401 214.037 0.197371 71.4491 0.216514 42.933 236.104 1.80121 79.227 1.5949 48.0641 180.425 5.65442 60.855 3.87125 37.7135 552.185 0.693128 184.606 0.876285 111.114 314.335 1.51828 105.856 0.569155 1.94214 0.568911 36.0194 4459.99 4.1127 1488.82 1.31609 4.51161 1.35442 497.719 -5167.21 -39.4199 -1733.91 -12.7205 -34.905 -12.4422 -585.754 3451.79 108.177 1164.25 41.1403 74.0627 39.261 397.504 2705.57 15856.9 +13 4.18953 10.8855 -11.2192 9.15184 -17.8149 6.25476 34.6207 0.00843489 11.5528 0.0909255 6.96027 233.722 0.0304736 77.9326 0.265742 46.8415 248.274 0.623702 82.8497 0.916373 49.8288 165.205 2.3438 55.2091 2.34557 33.4253 625.997 0.910981 209.24 2.01355 126.169 286.093 0.0697028 95.4678 0.0232267 0.751374 0.0254634 31.8916 5018.25 0.654299 1673.29 0.217953 5.70575 0.218572 558.126 -5494.13 -13.8021 -1833.41 -4.57662 -20.2787 -4.49197 -612.483 2982.21 42.3092 996.61 14.3101 42.3411 13.9083 333.873 2364.16 15960.3 4.0741 10.5856 -10.9101 8.89971 -17.3241 6.08243 33.6669 0.00820251 11.2345 0.0884204 6.76851 227.283 0.029634 75.7855 0.25842 45.551 241.434 0.606519 80.5671 0.891127 48.456 160.653 2.27923 53.6881 2.28095 32.5044 608.751 0.885883 203.475 1.95807 122.693 278.211 0.0677825 92.8376 0.0225868 0.730674 0.0247619 31.013 4880 0.636273 1627.19 0.211949 5.54855 0.21255 542.75 -5342.76 -13.4219 -1782.9 -4.45053 -19.72 -4.36821 -595.609 2900.04 41.1436 969.152 13.9159 41.1746 13.5252 324.675 2299.03 15520.6 +14 4.57356 10.7526 -9.62434 9.69339 -17.3237 5.25309 41.2578 0.118266 13.8678 0.190184 8.4135 228.044 0.180516 76.0652 0.214891 45.7199 182.7 1.22842 61.7222 1.30971 38.4243 185.331 3.22513 62.4404 2.35149 38.4129 591.943 0.0798249 197.474 0.901321 118.635 372.183 1.06687 125.101 0.353407 1.71563 0.369352 42.4078 4836.46 3.82845 1613.22 1.30313 4.5575 1.30106 538.448 -3468.21 -23.3193 -1171.68 -7.87895 -24.8624 -7.88383 -400.804 3543.39 61.6623 1193.82 21.9927 44.9589 21.3929 406.677 3357.44 18557.6 4.44736 10.4559 -9.35877 9.42591 -16.8457 5.10814 40.1193 0.115003 13.4852 0.184936 8.18134 221.752 0.175535 73.9663 0.208962 44.4583 177.659 1.19453 60.019 1.27357 37.3641 180.217 3.13614 60.7175 2.28661 37.353 575.61 0.0776223 192.025 0.876451 115.362 361.913 1.03743 121.649 0.343655 1.66829 0.359161 41.2376 4703.01 3.72281 1568.71 1.26718 4.43174 1.26516 523.591 -3372.51 -22.6758 -1139.35 -7.66154 -24.1764 -7.66629 -389.744 3445.62 59.9608 1160.88 21.3859 43.7183 20.8026 395.455 3264.79 18045.5 +15 4.45001 10.6647 -10.3214 10.4179 -16.5376 4.96853 39.0457 0.209616 13.0697 0.314628 7.92922 224.259 0.00122903 74.9852 0.212134 45.0974 210.051 1.60376 70.198 1.64888 42.7542 213.999 3.54524 72.3963 2.94257 44.8223 539.256 0.533153 182.151 1.35647 110.275 342.598 1.83923 114.678 0.630492 2.76064 0.643968 38.5493 4715.73 0.0258441 1576.8 0.0084369 4.46077 0.0100225 528.842 -4274.75 -32.6382 -1428.6 -11.3958 -33.5564 -10.9202 -478.701 4395.84 72.8243 1487.12 28.0366 60.4446 26.4561 510.631 3006.06 17265.3 4.32428 10.3634 -10.0297 10.1235 -16.0703 4.82814 37.9424 0.203693 12.7005 0.305738 7.70517 217.922 0.0011943 72.8664 0.20614 43.8232 204.115 1.55844 68.2145 1.60229 41.5462 207.952 3.44506 70.3507 2.85942 43.5558 524.018 0.518088 177.004 1.31814 107.159 332.918 1.78727 111.437 0.612677 2.68263 0.625772 37.46 4582.49 0.0251139 1532.24 0.0081985 4.33473 0.00973933 513.899 -4153.97 -31.7159 -1388.24 -11.0738 -32.6082 -10.6116 -465.175 4271.63 70.7665 1445.1 27.2444 58.7367 25.7086 496.203 2921.12 16777.4 +16 4.27948 10.95 -10.7222 8.68245 -18.3091 6.44809 36.1316 0.0234372 12.0796 0.0652203 7.31654 236.554 0.0649123 78.9837 0.147443 47.5933 226.817 0.704649 75.7309 1.21605 45.8433 148.727 1.44989 49.9423 1.41678 30.2789 661.359 0.386736 220.952 0.914192 133.334 305.059 0.19788 101.988 0.0672921 0.550654 0.0702479 34.198 5110.31 1.40231 1706.3 0.470246 3.18524 0.483568 570.692 -4798.07 -14.9061 -1602.01 -5.03752 -25.7242 -4.89161 -535.779 2547.64 24.836 855.492 8.69962 24.2689 8.10366 289.245 2575.61 16862.5 4.16351 10.6532 -10.4317 8.44716 -17.8129 6.27335 35.1525 0.0228021 11.7522 0.0634529 7.11827 230.143 0.0631532 76.8433 0.143448 46.3036 220.671 0.685554 73.6787 1.18309 44.601 144.697 1.4106 48.5889 1.37839 29.4584 643.437 0.376256 214.965 0.889419 129.721 296.792 0.192517 99.224 0.0654686 0.535732 0.0683443 33.2713 4971.82 1.36431 1660.06 0.457503 3.09892 0.470464 555.227 -4668.05 -14.5021 -1558.59 -4.90101 -25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat index 90e8d11e27..4b9223da3a 100644 --- a/examples/PACKAGES/pod/Ta/pod.gdd.dat +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -1,3 +1,53 @@ # Time-averaged data for fix gdd # TimeStep Number-of-rows # Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] +0 49 +1 16 70.7277 173.124 -163.439 152.639 -283.013 90.2585 617.106 1.79668 206.729 2.75743 125.362 3695.41 1.65196 1233.77 3.62193 742.305 3306.37 21.626 1107.51 22.1754 675.165 2877.11 47.8854 967.859 40.2821 590.662 9886.1 19.7751 3307.56 23.2977 1993.84 5388.08 15.8516 1805.04 5.45334 24.1971 5.58303 607.723 78894.8 35.0395 26340 11.6985 77.2638 11.7357 8807.88 -67155.2 -430.17 -22492.8 -144.816 -445.508 -142.368 -7569.1 54324.3 912.697 18277.4 329.673 766.397 320.538 6207.78 47076.9 281067 68.7747 168.344 -158.925 148.422 -275.2 87.7664 600.065 1.74692 201.021 2.68107 121.901 3593.39 1.60624 1199.71 3.52188 721.812 3215.04 21.0285 1076.92 21.5622 656.515 2797.6 46.558 941.114 39.1665 574.338 9613.26 19.231 3216.28 22.6552 1938.81 5239.29 15.4127 1755.19 5.30229 23.527 5.42837 590.941 76716.9 34.0698 25612.9 11.3748 75.1298 11.411 8564.74 -65299.9 -418.28 -21871.4 -140.813 -433.187 -138.434 -7359.98 52822.6 887.39 17772.2 320.528 745.166 311.647 6036.16 45777 273307 +2 0 -0.868675 0.599888 -2.90105 -7.20136 -5.12272 5.27625 -16.3404 -1.59346 -6.43223 -0.766075 -4.41914 26.1896 -1.13751 5.60943 -1.19171 1.00516 81.7413 -10.8687 22.9687 -5.50146 12.76 -276.161 22.9666 -99.6452 7.91947 -64.0875 361.737 -16.9919 114.925 -14.1191 61.5962 -229.445 -14.6731 -85.2317 -4.9257 -7.43373 -4.98612 -34.319 856.495 -24.1774 219.062 -8.53902 -24.9057 -8.72887 28.5786 -1439.01 174.012 -399.418 59.4653 87.3704 59.6 -82.3658 -7945.32 407.18 -2801.12 131.966 119.963 127.452 -1039.47 -2851.85 -5572.26 -0.843588 0.586556 -2.82063 -7.0012 -4.98837 5.13003 -15.8786 -1.54988 -6.25118 -0.745365 -4.29507 25.553 -1.10616 5.48333 -1.15901 0.994914 79.4244 -10.5712 22.3144 -5.35036 12.3964 -268.526 22.3266 -96.8919 7.69866 -62.3195 352.109 -16.5278 111.873 -13.7317 59.9688 -223.008 -14.2717 -82.8454 -4.79107 -7.23229 -4.84981 -33.361 835.065 -23.511 213.751 -8.30341 -24.2222 -8.48811 28.0344 -1396.96 169.264 -387.615 57.8383 84.9814 57.9713 -79.8311 -7726.07 395.814 -2723.84 128.268 116.602 123.886 -1010.8 -2772.14 -5410.84 +3 0 -0.664129 1.83247 -0.325192 -9.0165 -10.5228 5.55303 -11.3596 -0.677332 -3.7628 -1.6063 -2.11452 79.9996 0.811548 26.8793 -0.66575 16.5484 23.2835 -13.8895 6.96322 -15.0333 3.78103 -340.439 -32.7659 -112.626 -20.26 -68.9943 748.727 -3.37269 245.719 -3.17252 148.373 -147.213 -6.10653 -48.9283 -2.00903 -14.4319 -2.24214 -16.1049 2596.04 17.7173 870.44 5.78559 -13.3798 5.82253 293.464 -998.841 278.532 -317.895 95.1586 297.41 88.0867 -93.3039 -9665.09 -651.785 -3212.81 -210.529 -417.203 -219.21 -1063 -1700.24 1121.99 -0.606046 1.87956 -0.405045 -8.6814 -10.3944 5.44804 -10.6982 -0.657664 -3.54244 -1.5607 -1.98554 79.8911 0.790163 26.8384 -0.645584 16.5138 24.3834 -13.4933 7.3551 -14.605 4.03241 -329.403 -31.8423 -108.967 -19.6813 -66.7557 733.847 -3.27669 240.872 -3.07779 145.443 -140.103 -5.92942 -46.5577 -1.95063 -14.0225 -2.1773 -15.3173 2569.53 17.2501 861.487 5.63337 -12.9721 5.66919 290.405 -1005.57 270.594 -320.619 92.4467 288.942 85.5725 -94.6044 -9367.1 -633.427 -3113.65 -204.592 -405.315 -213.034 -1030.11 -1626.62 1251.82 +4 0 0.62461 -1.06131 1.26358 7.81385 5.80491 -5.5232 11.0579 0.754943 4.31978 0.514041 3.07059 -46.3021 -0.832423 -14.7072 0.216807 -7.4849 -53.1451 6.44185 -11.223 4.20056 -5.58781 302.456 1.46723 105.286 8.99502 68.2125 -406.882 14.4242 -127.106 9.87564 -72.229 147.69 6.71087 54.9478 2.48175 4.79226 2.38854 22.1169 -1500.78 -17.9293 -485.091 -6.04633 4.12078 -6.03139 -151.614 1673.42 -128.281 429.407 -37.2636 -73.5569 -40.2964 57.9052 8781.77 76.1352 3023.68 19.515 214.895 25.7603 1071.83 1754.97 1231.2 0.582567 -1.09156 1.2816 7.54292 5.74366 -5.39858 10.5321 0.733079 4.12654 0.4989 2.94091 -46.2965 -0.810299 -14.726 0.209842 -7.53392 -52.6828 6.25209 -11.2515 4.07394 -5.64015 293.016 1.40954 102.013 8.73038 66.1069 -399.171 14.0221 -124.776 9.59642 -70.9451 141.652 6.51661 52.7731 2.41004 4.65157 2.31944 21.2844 -1486.55 -17.4525 -480.781 -5.88568 3.98613 -5.87099 -150.464 1646.32 -124.505 423.983 -36.1578 -71.3189 -39.1079 58.4937 8517.88 73.6918 2932.99 18.8592 208.639 24.9299 1039.79 1689.09 1096.38 +5 0 -1.01951 3.33876 3.18949 -5.38157 -14.026 -0.325905 -18.3736 -1.23197 -7.24667 -1.78442 -5.31593 141.047 -1.42041 45.2052 -0.816533 25.8762 -136.679 3.85383 -45.0719 0.120115 -27.0135 -198.761 -22.2184 -70.7025 -23.5727 -49.3163 962.462 1.5706 315.817 -5.45619 188.563 -248.691 -11.5255 -93.0662 -4.2914 -16.5204 -4.56197 -37.771 4462.36 -28.7585 1450.11 -9.46481 -15.7848 -9.51666 458.45 4384.54 -68.6409 1453.02 -28.5761 13.8798 -24.4667 478.386 -5508.84 -466.603 -1924.9 -172.249 -478.847 -170.845 -701.847 -2991.51 2954.27 -0.97852 3.27777 3.07064 -5.20674 -13.6888 -0.298925 -17.7542 -1.19746 -7.00899 -1.73447 -5.14641 137.814 -1.38066 44.1777 -0.793201 25.2945 -132.262 3.75295 -43.6126 0.120948 -26.1372 -192.808 -21.5929 -68.5945 -22.9127 -47.8583 937.598 1.53513 307.668 -5.29935 183.701 -240.845 -11.2029 -90.168 -4.1713 -16.0582 -4.43439 -36.6173 4353.17 -27.9533 1414.75 -9.19979 -15.3323 -9.25026 447.354 4250 -66.8585 1408.4 -27.8228 13.4107 -23.8275 463.672 -5348.55 -453.495 -1869.01 -167.415 -465.457 -166.05 -681.544 -2900.34 2922.9 +6 0 1.55741 -3.57832 0.22272 10.8022 12.3737 -4.58554 27.9402 2.97192 10.3454 3.23154 6.72161 -151.715 2.73202 -49.3447 4.25862 -29.3075 1.34011 19.3984 1.39808 13.6047 -0.626035 411.509 19.5799 135.229 24.8461 86.1065 -842.591 9.67328 -274.578 13.4406 -164.261 377.021 27.1718 135.114 9.75003 29.4964 9.9149 51.3797 -4808.19 56.5879 -1577.85 18.5812 89.0219 18.5595 -509.166 -341.596 -366.274 -134.465 -126.69 -257.493 -122.891 -57.5829 11776.5 460.488 3899.67 165.732 540.994 162.276 1281.3 4523.94 400.514 1.48379 -3.55281 0.286068 10.438 12.1495 -4.49673 26.8981 2.88868 9.96894 3.14059 6.48092 -149.076 2.65542 -48.4999 4.13927 -28.8098 -0.0934058 18.8516 0.892724 13.2193 -0.893637 398.89 19.0127 131.074 24.1395 83.4696 -823.32 9.39329 -268.332 13.0588 -160.529 364.218 26.411 130.58 9.4772 28.6666 9.63735 49.6897 -4708.25 55.001 -1545.24 18.0601 86.5269 18.039 -498.77 -304.045 -355.934 -121.354 -123.114 -250.185 -119.422 -52.8435 11427.4 447.265 3783.94 160.978 525.663 157.618 1243.19 4377.86 268.448 +7 0 -0.263223 2.07819 5.86453 6.03726 2.20226 -12.6246 -4.47964 -0.672036 -1.80218 -0.890983 -1.72133 86.6006 -0.750988 28.5314 0.209832 16.4581 -218.668 11.5492 -72.3104 10.331 -40.1839 231.656 -4.2726 66.4385 2.27926 35.9462 -153.432 -24.5677 -63.6832 -17.0742 -45.1142 -56.5667 -6.15004 -21.8385 -2.66139 -8.31184 -2.86447 -9.25863 2712.91 -14.5836 898.621 -4.00123 5.99246 -4.05689 296.233 6098.91 -205.733 2025.47 -69.5878 -187.939 -67.5179 669.003 6679.14 -49.1716 2025.91 -55.247 71.5363 -46.0699 534.476 -631.558 5272.73 -0.268332 1.99028 5.73273 5.84258 2.18965 -12.2916 -4.46223 -0.654087 -1.78807 -0.867047 -1.69538 83.5621 -0.73053 27.5276 0.203606 15.8736 -213.261 11.2215 -70.5235 10.0394 -39.2016 224.714 -4.163 64.4213 2.20896 34.8408 -150.812 -23.8926 -62.4642 -16.6051 -44.1921 -55.9171 -5.98546 -21.5415 -2.58971 -8.08806 -2.7872 -9.10621 2624.28 -14.1868 869.229 -3.89275 5.81789 -3.94688 286.524 5943.71 -199.872 1973.93 -67.6054 -182.619 -65.5937 651.989 6484.05 -47.9789 1966.4 -53.7767 69.4176 -44.854 518.513 -621.946 5079.36 +8 0 1.41118 -2.48066 2.57149 14.6607 15.3811 -10.2506 25.7809 2.07937 9.6008 2.22291 6.20903 -107.505 0.156564 -33.6346 1.8907 -19.0696 -75.6614 22.5727 -22.4945 19.0935 -13.5152 559.733 30.4826 187.168 22.0703 117.097 -1088.27 9.46122 -357.822 9.10126 -212.974 354.301 19.2146 127.156 6.34622 20.4646 6.71637 48.4134 -3472.21 2.78817 -1110.77 1.04821 39.4183 1.51693 -339.191 1453.21 -409.16 432.917 -141.476 -354.849 -135.446 109.434 16048 655.011 5371.41 213.013 490.723 214.277 1805.79 4326.01 3224.58 1.33259 -2.50765 2.58096 14.1742 15.1172 -10.0127 24.7135 2.0207 9.21692 2.16033 5.96559 -106.602 0.15125 -33.3947 1.83716 -18.9575 -75.0398 21.9324 -22.3635 18.5539 -13.4443 542.769 29.6248 181.495 21.4431 113.559 -1064.08 9.18811 -349.9 8.84131 -208.272 341.328 18.6729 122.58 6.16725 19.8888 6.52712 46.7199 -3421.01 2.68991 -1095 1.01219 38.3012 1.46788 -334.799 1439.85 -397.552 429.904 -137.464 -344.824 -131.602 109.404 15577 636.628 5213.77 207.03 476.844 208.259 1752.79 4177.94 2969.2 +9 0 0.323487 0.00433875 1.46494 2.17471 -1.07703 -0.56732 5.78844 0.726825 2.24061 -0.00524071 1.78548 0.0700916 0.6355 0.782268 1.23126 1.6564 -49.5887 6.17926 -13.4195 0.916791 -7.37079 82.1254 -33.5578 34.1123 -10.1139 21.4486 72.4042 9.04537 27.0012 8.68978 18.6805 77.6306 6.41871 28.5993 2.27391 -0.204599 2.15466 11.4057 -2.83572 13.601 15.5329 4.63912 26.2187 4.76277 16.1844 1224.28 -112.981 349.502 -42.8888 -12.3311 -41.5327 77.2736 2317.48 -633.207 898.961 -228.081 -183.102 -210.842 387.553 925.748 2876.07 0.317121 0.0102661 1.41921 2.12051 -1.05645 -0.549558 5.6519 0.707006 2.18646 -0.00482598 1.74081 0.197065 0.617985 0.803899 1.19735 1.63681 -48.1215 6.01067 -13.0175 0.893092 -7.14873 79.9811 -32.6283 33.2126 -9.83153 20.8827 70.7013 8.7998 26.3567 8.45192 18.226 75.699 6.24378 27.88 2.21188 -0.196479 2.09594 11.114 -0.00911689 13.2262 16.0257 4.51135 25.4967 4.63155 16.0485 1188.67 -109.896 339.276 -41.7183 -12.0191 -40.398 74.9639 2256.12 -615.666 875.039 -221.763 -177.984 -205 377.166 902.12 2807.16 +10 0 -0.789309 1.68806 -1.03073 -8.01833 -4.71955 4.06225 -13.9046 -1.41052 -5.31063 -0.964893 -3.63074 73.1127 1.2393 24.2187 -0.829243 13.8177 42.545 -12.9727 8.66245 -6.98023 4.31891 -305.475 -3.98694 -108.802 -16.6188 -72.1252 339.44 -2.45954 105.235 -3.10178 62.3315 -185.016 -12.9893 -67.677 -4.7851 -8.87594 -4.66742 -26.4668 2358 26.8685 782.938 8.93578 -17.3064 8.89202 258.932 -1303.47 241.327 -325.881 76.1233 129.32 79.3354 -37.2456 -8747.74 -127.982 -3055.7 -34.3777 -360.791 -44.1371 -1112.46 -2193.04 -473.426 -0.736855 1.71529 -1.06684 -7.73227 -4.7117 3.98558 -13.2472 -1.37049 -5.07246 -0.937204 -3.47495 72.6808 1.20606 24.0797 -0.805275 13.755 42.5869 -12.5994 8.83007 -6.77705 4.44965 -295.821 -3.85754 -105.39 -16.144 -69.8863 334.439 -2.37673 103.789 -3.00596 61.4881 -177.469 -12.6211 -64.9921 -4.64976 -8.62156 -4.53521 -25.4617 2327.01 26.1475 772.706 8.69593 -16.8057 8.65346 255.589 -1290.48 234.378 -324.575 73.9258 125.55 77.0492 -38.7975 -8483.16 -124.076 -2963.61 -33.2964 -350.525 -42.7898 -1079.15 -2110.74 -334.019 +11 0 -0.48089 1.17618 -0.662081 -9.06538 -10.524 7.25247 -7.7778 0.0128797 -2.39011 -1.13973 -1.59906 51.1991 -0.621168 18.2478 -1.78796 11.3827 38.1727 -8.72117 9.2005 -10.8451 3.23256 -338.407 -21.8461 -116.717 -6.00057 -74.2666 734.32 -12.0039 240.15 -8.72588 145.955 -95.1403 0.248538 -30.0149 0.223434 -9.8167 0.169881 -8.83948 1652.72 -12.8458 576.487 -3.61909 -37.4694 -3.90301 209.277 -1482.47 181.247 -423.116 69.0223 216.867 62.6241 -93.404 -9505.76 -445.942 -3255.94 -142.306 -145.33 -139.571 -1141.88 -1034.37 324.702 -0.435246 1.22396 -0.719155 -8.74513 -10.3655 7.09362 -7.28259 0.0130838 -2.23037 -1.10717 -1.49809 51.5081 -0.603556 18.3191 -1.73689 11.4145 38.6474 -8.47357 9.45763 -10.538 3.45455 -327.748 -21.2292 -113.052 -5.82188 -71.9456 718.719 -11.6623 235.085 -8.47427 142.87 -90.0805 0.246631 -28.3729 0.218904 -9.53616 0.166902 -8.32277 1644.07 -12.4814 572.918 -3.516 -36.3982 -3.79194 207.628 -1472.74 176.111 -421.866 67.0704 210.726 60.8512 -94.325 -9218.45 -433.362 -3157.67 -138.28 -141.067 -135.627 -1107.5 -984.678 444.944 +12 0 0.249927 -0.37239 0.496429 3.78541 7.22662 -4.4515 4.65649 -0.0501113 1.51738 0.677236 1.03371 -16.0225 0.864592 -4.42859 1.02935 -2.16128 -10.6768 -9.05958 -5.23925 -2.42659 -3.01586 145.105 11.6487 54.6514 3.20136 36.6542 -504.361 -7.36426 -163.433 -0.37341 -95.3319 64.9136 -0.337618 21.4253 -0.0358784 5.91743 -0.151302 6.95866 -515.366 18.4799 -152.6 6.20637 21.8369 6.04913 -38.0001 48.7141 186.293 51.1738 58.4364 55.6082 59.5289 40.331 4182.14 230.111 1518.34 78.4821 71.7532 72.3073 589.046 801.671 944.333 0.240099 -0.369374 0.490218 3.67314 7.03957 -4.33218 4.50349 -0.0487066 1.46726 0.658191 1.00014 -15.7315 0.840653 -4.35715 1.00027 -2.13232 -10.5386 -8.8066 -5.14721 -2.35879 -2.96477 140.927 11.3261 53.0835 3.1128 35.6047 -490.886 -7.16177 -159.072 -0.365361 -92.7918 62.9189 -0.328055 20.7656 -0.0348444 5.75107 -0.147056 6.74335 -504.293 17.9683 -149.447 6.03455 21.2198 5.88168 -37.3091 50.5688 181.098 50.8354 56.8054 54.0598 57.8675 39.5811 4062.87 223.728 1475.11 76.3033 69.76 70.3012 572.322 777.872 907.738 +13 0 0.188126 0.104374 1.18675 2.27374 3.85085 -3.93785 3.41828 -0.041318 1.56623 0.06823 1.06911 4.66586 1.95399 2.86616 1.17167 2.45324 -36.5915 -6.81153 -11.0251 -4.79633 -5.40649 86.5336 0.295192 32.8143 2.29288 21.0995 -268.873 -3.94023 -87.8312 -2.72644 -50.0111 46.3184 -0.516616 19.1314 -0.217531 0.460391 -0.228692 8.94641 152.784 41.199 78.7538 13.5247 24.9218 13.4343 45.0243 788.949 135.56 241.859 45.9863 97.1562 44.4382 66.1892 2470.11 4.83839 903.946 15.3823 44.2733 10.2538 363.217 557.103 2220.48 0.189634 0.116807 1.14396 2.22287 3.71806 -3.8228 3.38792 -0.0402386 1.54428 0.0663524 1.0526 4.87402 1.89999 2.89929 1.13961 2.45312 -35.4569 -6.62176 -10.6788 -4.66138 -5.22892 84.3472 0.291855 31.9748 2.23337 20.5556 -260.448 -3.82931 -85.0732 -2.64889 -48.4308 45.6469 -0.502773 18.8053 -0.211693 0.447923 -0.222552 8.76652 155.977 40.0606 79.0487 13.1511 24.2401 13.0631 44.6035 766.182 131.791 234.846 44.7074 94.4298 43.2028 64.246 2405.34 4.80141 880.108 14.9845 43.1246 9.99968 353.544 547.449 2189.9 +14 0 0.428764 -1.34591 0.439532 10.3234 9.32961 -7.55841 6.48317 0.1177 2.04302 0.874619 1.29296 -59.2127 -1.15871 -21.5362 0.799911 -13.2956 -36.6277 15.8972 -9.8081 14.3741 -5.59323 377.55 25.9512 126.544 12.9444 80.2967 -661.458 -0.841095 -213.099 2.57064 -129.344 73.6885 0.881977 23.5711 0.30201 7.39982 0.370624 7.19783 -1925.49 -25.0173 -680.553 -8.27771 16.7051 -8.45572 -252.737 1654.87 -326.565 504.053 -110.493 -294.885 -105.753 135.927 10384.5 524.617 3477.81 193.714 274.267 180.89 1169.47 733.624 -1466.64 0.370052 -1.42524 0.5366 9.93896 9.26423 -7.41074 5.89836 0.113709 1.8508 0.849175 1.17512 -60.0826 -1.12756 -21.7777 0.775697 -13.4315 -37.8237 15.447 -10.2775 13.9648 -5.88932 365.297 25.2101 122.438 12.5663 77.7084 -650.018 -0.828054 -209.495 2.48592 -127.148 68.1385 0.85104 21.7437 0.291471 7.18413 0.358119 6.60378 -1926.19 -24.3446 -679.742 -8.05525 16.1981 -8.22839 -251.77 1653.91 -317.324 505.137 -107.366 -286.495 -102.758 137.232 10064.1 509.672 3370.49 188.205 266.309 175.738 1133.38 682.895 -1613.67 +15 0 -0.38369 0.860567 -0.544151 -6.67074 -10.0141 6.48932 -6.68903 -0.16524 -2.40744 -0.734685 -1.50242 37.1084 -0.556987 11.8576 -1.18831 7.13008 11.8849 2.54396 3.62424 -1.9727 1.7203 -246.061 -15.2023 -85.315 -8.88707 -54.3405 701.916 9.43906 225.449 4.78005 133.094 -88.0586 -1.3761 -30.9164 -0.545132 -6.27495 -0.489148 -11.3809 1191.73 -11.8914 386.488 -4.1501 -25.1578 -3.99866 121.676 -38.9302 -44.9949 -7.38173 -14.2341 38.9407 -15.9407 0.193237 -6821.71 -332.086 -2337.32 -122.494 -202.073 -112.569 -820.693 -1032.37 -469.115 -0.358306 0.873615 -0.565132 -6.45516 -9.79888 6.33102 -6.37749 -0.160597 -2.29841 -0.713906 -1.43516 36.8699 -0.541451 11.7928 -1.15462 7.09112 12.3063 2.47582 3.77581 -1.91413 1.82597 -238.692 -14.7684 -82.7672 -8.63256 -52.7234 684.716 9.18617 219.951 4.65609 129.857 -84.5397 -1.33744 -29.6978 -0.529795 -6.09735 -0.475347 -10.9434 1175.62 -11.5598 381.425 -4.03441 -24.4446 -3.88713 120.193 -53.4202 -43.8034 -12.4023 -13.8571 37.7774 -15.5168 -1.57747 -6622.77 -322.648 -2269.25 -119.019 -196.321 -109.368 -796.846 -994.547 -398.412 +16 0 -0.198223 0.470451 -0.402682 -5.81373 -4.53077 5.30618 -3.00273 0.0883846 -1.52702 0.222075 -1.19354 20.6682 0.310284 7.03971 0.781723 3.52376 22.6923 -4.28657 2.26315 -2.09749 1.98931 -214.833 -16.9913 -70.7498 -13.5865 -44.1298 315.238 -4.04216 102.149 -3.361 62.396 -34.1917 0.842729 -15.9418 0.258331 2.04057 0.218281 -8.34894 669.705 6.68952 226.508 2.0453 16.8553 2.15937 77.6586 -880.619 97.8935 -183.907 22.8312 50.6362 26.8114 11.8064 -5961.33 -342.847 -1972.28 -135.753 -271.012 -123.618 -647.183 -341.809 90.9756 -0.174023 0.505058 -0.43706 -5.61208 -4.4837 5.18396 -2.76082 0.0857792 -1.43175 0.216272 -1.12859 21.1243 0.30163 7.18795 0.761354 3.63225 23.0081 -4.16529 2.51694 -2.03413 2.12662 -208.135 -16.5127 -68.5403 -13.2054 -42.7567 309.293 -3.92215 100.25 -3.25735 61.2288 -31.8971 0.817967 -15.0506 0.250633 1.98695 0.211692 -7.96748 673.362 6.50306 227.644 1.98827 16.4161 2.0992 77.9829 -875.906 95.1292 -185.406 22.178 49.1265 26.0505 9.25931 -5782.45 -333.204 -1913.05 -131.946 -263.418 -120.147 -627.716 -320.897 162.568 +17 0 -1.20678 2.12049 -2.69351 -14.5069 -13.492 10.3087 -21.5101 -1.38679 -7.83963 -1.83804 -5.32211 92.1369 0.38432 28.8581 -1.68598 15.7494 95.1379 -21.938 30.3654 -17.881 17.7227 -553.427 -10.7453 -189.802 -10.8531 -117.563 953.535 -3.55963 314.247 -7.0151 186.637 -289.078 -12.7846 -102.393 -4.02849 -16.767 -4.41336 -38.1501 2978.28 8.48399 953.786 2.3919 -35.259 2.40664 291.976 -2450.7 407.618 -788.145 141.725 340.754 135.268 -245.567 -15857.7 -265.427 -5399.12 -79.5582 -271.688 -84.1363 -1875.44 -3456.14 -2586.67 -1.13056 2.16568 -2.70983 -14.0135 -13.2925 10.0726 -20.5351 -1.34727 -7.49541 -1.7858 -5.09766 91.8231 0.374972 28.8061 -1.63768 15.763 94.2105 -21.3162 30.0987 -17.3728 17.5838 -536.357 -10.4324 -183.96 -10.5342 -113.952 933.421 -3.45419 307.647 -6.81188 182.735 -277.713 -12.4207 -98.4316 -3.9136 -16.2909 -4.28777 -36.7143 2944.01 8.27691 943.467 2.33519 -34.2478 2.34934 289.273 -2414.76 396.055 -777.062 137.711 331.066 131.43 -242.412 -15385.4 -257.773 -5238.46 -77.2487 -263.81 -81.7022 -1819.74 -3330.69 -2339.16 +18 0 -0.484989 0.443049 -0.950858 -0.966814 2.6563 -2.03818 -9.12046 -1.82795 -3.4882 -0.346603 -2.45673 19.3486 -0.0760959 5.85662 -0.616262 2.53157 29.5484 -15.8195 7.40598 -6.34 3.6387 -34.5065 7.8897 -12.5146 -8.57165 -7.07617 -181.575 -9.12625 -57.9393 -6.33037 -35.4618 -127.987 -16.6614 -46.6884 -6.12961 -3.46738 -5.82855 -18.2408 634.395 -1.3905 198.752 -0.654557 -12.8182 -0.630595 57.6605 -640.643 293.029 -162.982 86.3058 111.792 94.1097 -21.3029 -905.507 130.714 -320.1 55.8338 -175.024 39.8138 -117.243 -1590.18 -2535.48 -0.473204 0.426678 -0.919961 -0.945453 2.58997 -1.98384 -8.88151 -1.77747 -3.39615 -0.337115 -2.39143 18.729 -0.0737673 5.66636 -0.599145 2.44452 28.6247 -15.3837 7.16488 -6.16737 3.51664 -33.6888 7.67641 -12.2155 -8.33474 -6.91022 -176.81 -8.87074 -56.4245 -6.15498 -34.5351 -124.556 -16.2013 -45.4335 -5.96032 -3.37236 -5.66757 -17.7484 615.118 -1.34726 192.676 -0.634874 -12.4622 -0.611536 55.8707 -620.447 284.957 -157.633 83.9292 108.754 91.5165 -20.4226 -883.808 127.174 -312.392 54.3172 -170.2 38.7405 -114.401 -1547.11 -2470.87 +19 0 0.349266 -0.127815 1.78937 0.0657091 -2.49043 -0.232751 6.58189 1.33664 2.57649 0.66714 1.44174 -5.61736 1.28056 -0.0513559 1.71354 0.331508 -51.1777 7.89176 -19.7997 1.07709 -13.0922 -3.54688 -6.70642 6.04932 1.64994 5.69174 169.576 -10.5241 66.5925 -9.19765 43.8154 92.3875 11.9846 34.0918 4.41225 5.86363 4.1733 13.6277 -188.685 27.1618 -24.165 9.219 36.5441 9.45927 18.0988 944.989 -134.843 370.131 -42.9363 -12.2536 -44.6237 159.677 -285.233 -141.546 44.01 -36.7279 21.0639 -37.5139 114.236 1148.28 2894.06 0.346595 -0.108748 1.72685 0.0805567 -2.44573 -0.220674 6.46531 1.30028 2.52703 0.649414 1.41506 -5.13812 1.24518 0.0580872 1.66653 0.387274 -49.5369 7.67821 -19.1769 1.05219 -12.6835 -3.08113 -6.51276 6.00476 1.61311 5.61008 165.67 -10.2319 65.0131 -8.94061 42.7611 90.4442 11.6588 33.3527 4.29211 5.70811 4.05978 13.3187 -176.717 26.4113 -21.2454 8.96434 35.5414 9.19788 18.3497 915.017 -131.197 358.616 -41.7789 -12.0031 -43.4178 154.835 -269.317 -137.465 45.4733 -35.6593 20.6616 -36.4209 111.971 1122.23 2842.57 +20 0 0.608719 -1.2564 0.572287 5.68857 11.4345 -5.05416 11.3645 0.614149 4.22414 1.13956 2.62431 -54.2046 0.701798 -15.6698 0.326876 -8.68154 -5.08177 -3.36765 -2.6332 3.64003 0.14126 209.597 19.7362 70.0512 15.4293 45.821 -812.118 -8.84033 -268.435 -4.62355 -159.055 158.947 5.74881 56.9025 1.82716 10.4682 2.00593 21.4573 -1747.16 14.8295 -531.347 5.09562 6.26508 5.2547 -143.005 -392.237 76.2471 -113.095 24.4516 -69.7884 25.4738 -26.211 5799.09 380.414 1937.53 121.489 297.627 121.819 647.259 1969.71 1004.06 0.579795 -1.25195 0.584055 5.50793 11.1709 -4.9316 10.9456 0.597085 4.0723 1.10772 2.53059 -53.3636 0.682133 -15.4558 0.316744 -8.57326 -5.48613 -3.27678 -2.74359 3.53858 0.0243812 203.414 19.1939 67.9855 15.0053 44.4755 -791.649 -8.60752 -261.673 -4.50462 -155.054 153.646 5.58922 55.0258 1.77635 10.1759 1.95023 20.7621 -1713.14 14.414 -521.418 4.95287 6.06816 5.10761 -140.639 -370.639 74.1882 -106.352 23.792 -67.8401 24.7852 -24.2605 5632.36 369.959 1881.83 118.149 289.45 118.471 628.662 1907.4 926.939 +21 0 -0.721542 1.01872 -3.04755 -7.88632 -4.67753 7.25863 -12.5913 -1.8712 -4.07406 -2.0031 -1.97661 44.3054 -0.848975 14.3489 -3.30112 9.78789 112.982 -24.9117 39.9757 -17.5426 25.908 -288.181 -11.8085 -95.1558 -7.41079 -60.5663 333.579 14.6838 106.532 4.57658 65.3767 -166.022 -16.5626 -54.3064 -5.85336 -17.5704 -5.69748 -17.2589 1428.49 -18.0598 467.294 -6.09101 -70.2185 -6.18657 149.802 -3118.11 477.786 -1087.42 163.926 335.481 158.934 -394.57 -7914.33 -251.825 -2625.82 -87.4259 -166.471 -81.9435 -866.36 -1950.25 -2480.54 -0.672585 1.06274 -3.0306 -7.60946 -4.66953 7.09837 -11.9918 -1.81913 -3.87721 -1.94701 -1.87081 44.6376 -0.825102 14.472 -3.20841 9.83025 111.214 -24.2199 39.325 -17.054 25.47 -279.179 -11.4718 -92.1776 -7.19734 -58.6808 328.76 14.3017 105.056 4.468 64.4537 -159.253 -16.1018 -52.075 -5.69052 -17.0785 -5.53889 -16.5359 1422.59 -17.552 465.59 -5.9198 -68.2461 -6.01271 149.411 -3059.25 464.507 -1066.52 159.373 326.126 154.518 -386.754 -7677.31 -244.675 -2547.11 -84.9416 -161.715 -79.6131 -840.338 -1877.45 -2294.98 +22 0 0.394139 -0.52696 1.1899 3.9112 0.6993 -2.83955 7.02319 0.800109 3.02753 0.196567 1.97159 -23.0797 0.0155053 -6.99833 -0.03804 -3.61808 -47.854 6.9719 -9.27619 2.23542 -5.26529 145.396 12.5207 48.2316 15.9816 30.0904 -53.2377 15.373 -13.5538 7.25929 -7.85894 94.3819 7.16408 37.5342 2.66514 1.95937 2.54458 16.512 -750.123 0.0980288 -235.327 0.00154697 -1.10146 -0.0582477 -68.4236 1444.21 -139.167 351.585 -39.0505 -40.4785 -41.9164 29.542 4079.31 241.374 1359.29 93.4598 308.219 87.1107 451.653 1128.77 1297.02 0.37004 -0.545444 1.187 3.77605 0.734344 -2.77785 6.71445 0.777877 2.90555 0.190707 1.89401 -23.1585 0.0149521 -7.04414 -0.0379948 -3.66182 -47.1242 6.77946 -9.21823 2.17283 -5.2414 140.891 12.175 46.7357 15.5393 29.1606 -53.7072 14.9386 -13.8281 7.05 -8.03305 90.7768 6.96495 36.1638 2.59113 1.90141 2.47391 15.944 -744.933 0.0925484 -234.01 0.000564152 -1.09287 -0.0575399 -68.2663 1416.06 -135.33 345.806 -37.9708 -39.3466 -40.7594 30.0492 3957.72 234.712 1318.75 90.882 299.687 84.7075 438.168 1088.9 1207.3 +23 0 0.369196 0.750243 3.99965 3.75446 -1.9299 -5.15739 7.2164 1.00281 2.73785 0.262237 1.89611 32.1136 0.980396 13.2929 1.59748 9.74537 -139.13 6.42443 -43.3553 0.248408 -25.3845 144.261 -49.6162 52.0275 -27.9625 29.5349 130.351 20.0406 50.604 15.5771 37.6157 104.408 9.18389 37.847 2.98537 2.72808 2.99473 14.6325 1030.46 21.1803 398.854 7.51896 34.4178 7.3501 169.974 3553.68 -93.2444 1129.94 -38.3663 17.5304 -38.238 341.365 4155.79 -925.735 1464.18 -342.931 -512.698 -320.445 543.795 1329.12 5663.23 0.359713 0.731369 3.88436 3.65224 -1.87692 -5.01236 7.0215 0.975002 2.66368 0.255172 1.84458 31.2555 0.953154 12.935 1.5536 9.48143 -135.132 6.24574 -42.1061 0.24101 -24.6513 140.293 -48.2353 50.5946 -27.1854 28.7225 126.64 19.4927 49.1657 15.1509 36.5507 101.55 8.92942 36.8099 2.90262 2.65431 2.91177 14.231 1002.39 20.5917 387.96 7.3099 33.4722 7.14591 165.315 3451.13 -90.6438 1097.26 -37.2981 17.0532 -37.1738 331.446 4041.1 -899.974 1423.75 -333.387 -498.45 -311.53 528.756 1292.54 5507.15 +24 0 0.473832 -1.44354 0.568026 9.44487 10.9 -7.53328 7.58445 -0.0284636 2.86625 0.705195 1.81982 -62.8573 -0.3801 -21.5424 1.05904 -13.5422 -30.8286 12.0678 -8.59921 10.5545 -4.14433 352.634 30.7754 116.906 15.3006 73.9713 -774.791 -5.04724 -253.173 -2.49017 -153.389 91.8001 -0.340463 33.4683 -0.303241 6.08634 -0.0664347 13.1041 -2031.6 -8.52249 -690.008 -2.75176 22.1044 -2.76491 -238.634 1139.15 -253.194 345.355 -84.1597 -220.44 -79.2321 91.2792 9894.02 634.923 3290.33 222.553 332.238 216.98 1089.27 986.012 -1130.23 0.424459 -1.49345 0.637197 9.10376 10.7475 -7.37148 7.06092 -0.0283471 2.68174 0.68483 1.70566 -63.0429 -0.370771 -21.5891 1.02841 -13.5545 -31.6994 11.7235 -8.93967 10.2503 -4.38078 341.358 29.8954 113.162 14.8551 71.6164 -758.652 -4.9185 -247.941 -2.43382 -150.214 86.545 -0.336941 31.6316 -0.296851 5.91049 -0.0666917 12.4341 -2016.63 -8.31199 -684.687 -2.68431 21.4646 -2.69696 -236.638 1142.75 -245.982 347.583 -81.7587 -214.098 -76.9712 92.7325 9591.28 616.809 3189.59 216.209 322.62 210.79 1055.87 935.213 -1242.84 +25 0 0.493014 -0.617369 1.46624 4.5559 5.83892 -4.24932 8.7627 0.727718 3.37835 0.503652 2.45109 -26.243 1.6657 -7.49672 1.70409 -3.70781 -45.4113 3.60404 -14.5205 3.50716 -6.50778 170.254 1.92874 57.1732 8.87627 37.2301 -411.192 -7.7869 -141.871 -4.15647 -86.8216 116.869 6.25494 42.9812 2.16334 4.29466 2.08534 17.085 -835.242 35.372 -251.988 11.9633 36.034 11.7393 -66.1707 970.424 -72.5168 317.15 -24.4576 -70.7652 -24.5553 101.317 4781.42 62.6789 1603.6 18.6566 186.052 21.055 540.25 1385.33 2310.84 0.477111 -0.606842 1.43605 4.42437 5.68756 -4.13862 8.50566 0.707373 3.27988 0.489555 2.38016 -25.6491 1.6196 -7.33369 1.65698 -3.63206 -44.4345 3.50243 -14.2112 3.40894 -6.38208 165.449 1.87118 55.5603 8.62862 36.1803 -400.136 -7.57313 -138.052 -4.04242 -84.4837 113.555 6.08019 41.764 2.10286 4.17459 2.02695 16.6022 -814.796 34.3934 -245.91 11.6323 35.038 11.4145 -64.6421 950.508 -70.4584 310.674 -23.7672 -68.7703 -23.8596 99.272 4647.46 60.855 1558.68 18.1076 180.858 20.4392 525.122 1346.72 2241.5 +26 0 0.682641 -3.40039 -5.60437 3.37136 9.9432 4.50229 11.146 0.530181 4.21092 1.72732 3.19668 -142.265 1.1052 -47.8539 1.04723 -28.9943 220.748 -8.46527 73.9869 -4.4933 43.5552 131.456 27.0785 53.0681 15.1731 39.7251 -676.581 12.981 -218.076 9.44555 -130.152 136.181 4.64264 49.8337 2.31936 15.093 2.33078 19.7399 -4460.73 21.0704 -1497.72 5.54564 20.0052 6.10201 -506.543 -6540.71 164.386 -2192.27 52.017 78.762 51.4118 -736.986 3845.56 545.519 1469 214.664 310.176 196.814 616.667 1473.12 -5980.83 0.656593 -3.32165 -5.43627 3.2632 9.6919 4.37099 10.7691 0.514929 4.07138 1.67883 3.09417 -138.646 1.07415 -46.6359 1.01768 -28.2559 214.409 -8.23351 71.8622 -4.36972 42.3012 127.522 26.3277 51.4987 14.7511 38.563 -658.621 12.622 -212.296 9.1834 -126.703 131.762 4.50892 48.2359 2.2533 14.6691 2.26439 19.1194 -4343.86 20.4777 -1458.47 5.38929 19.4395 5.93016 -493.263 -6355.57 159.879 -2130.21 50.5908 76.5922 50.0044 -716.123 3733.27 530.385 1426.34 208.71 301.546 191.354 598.903 1426.19 -5844.9 +27 0 -1.18756 3.32253 1.14285 -10.173 -13.3295 4.35811 -20.345 -1.38742 -7.67714 -2.20512 -5.59734 140.025 -2.1376 45.9617 -3.90079 26.7533 -45.4179 -5.5311 -15.5227 -4.72576 -8.16771 -390.029 -10.5603 -132.396 -10.9875 -85.3454 921.791 -6.50094 298.666 -16.1767 178.181 -262.47 -12.429 -95.4908 -4.57591 -19.6608 -4.84773 -37.3083 4411.35 -43.1285 1456.9 -13.5934 -81.1666 -13.7658 476.704 1367.09 111.374 463.272 47.9407 98.9666 41.6557 159.885 -11237.3 -275.505 -3812.9 -95.6684 -268.555 -99.9933 -1316.41 -3013.17 1740.87 -1.12628 3.29848 1.04714 -9.8291 -13.0722 4.2729 -19.5305 -1.34809 -7.38012 -2.14297 -5.39086 137.585 -2.07686 45.1696 -3.79141 26.3018 -42.8775 -5.36965 -14.6627 -4.58562 -7.67931 -378.02 -10.2489 -128.322 -10.6662 -82.7322 900.17 -6.32319 291.705 -15.7255 174.038 -252.982 -12.0767 -92.0997 -4.44636 -19.1067 -4.71052 -36.0218 4319.64 -41.9018 1426.73 -13.2062 -78.8905 -13.3739 466.912 1303.43 108.127 441.795 46.556 96.0404 40.4468 152.542 -10902.5 -267.488 -3699.36 -92.877 -260.774 -97.0846 -1277.22 -2910.09 1805.01 +28 0 -1.14406 2.81742 1.89624 -3.84052 -3.60818 -2.84779 -20.1026 -2.33709 -8.02708 -2.08806 -5.61848 117.15 -3.56405 36.4951 -3.65475 20.9885 -91.8361 -0.300884 -30.3313 4.08924 -16.064 -152.625 -8.32576 -56.2414 -10.5501 -35.6787 242.653 -22.3355 63.6651 -15.9904 32.8286 -264.589 -20.6576 -100.005 -7.96216 -18.6339 -7.89454 -41.4728 3656.23 -73.1996 1165.95 -22.9314 -75.7682 -23.2059 353.565 3247.19 0.57737 1072.32 -3.77462 -91.3557 3.65819 352.711 -4533.03 -203.36 -1624.08 -111.411 -238.475 -98.2598 -629.299 -3093.85 29.6779 -1.11779 2.7245 1.85874 -3.74499 -3.48622 -2.77679 -19.5889 -2.27175 -7.81902 -2.03004 -5.47132 113.579 -3.46471 35.3755 -3.55377 20.3419 -89.6257 -0.292068 -29.6032 3.97409 -15.6882 -148.568 -8.09798 -54.7406 -10.2582 -34.7267 235.221 -21.7217 61.6649 -15.5511 31.7759 -257.604 -20.08 -97.3486 -7.73957 -18.116 -7.67385 -40.3611 3547.79 -71.1593 1131.27 -22.2921 -73.6754 -22.5592 342.981 3164.62 0.552823 1045.09 -3.67219 -88.7846 3.55332 343.78 -4410.09 -197.769 -1579.97 -108.336 -231.865 -95.5462 -612.154 -3010.87 7.72206 +29 0 -0.092826 0.504318 0.277643 -4.66434 -11.0158 6.43811 -1.89165 1.25862 -1.2624 0.27977 -1.1017 21.5815 -0.648675 5.65873 1.54042 2.39837 -20.4607 16.2093 -9.60945 6.16243 -7.28783 -172.433 -11.4957 -55.8413 -5.53283 -36.1649 768.695 -13.4609 250.816 -5.06957 148.494 -28.7743 10.9255 -15.2073 4.14242 2.24482 3.79777 -8.77011 686.23 -13.7837 196.119 -4.96098 33.2325 -4.88637 43.6745 904.713 -321.806 358.854 -101.849 -114.511 -103.381 157.969 -4789.35 -248.706 -1563.28 -94.8763 -126.276 -78.3213 -497.29 -382.98 800.091 -0.0788521 0.519201 0.242716 -4.51194 -10.7574 6.27493 -1.74164 1.2237 -1.19489 0.272502 -1.0516 21.6083 -0.630878 5.71043 1.49893 2.45718 -19.3375 15.7604 -9.1568 5.99334 -6.97214 -167.254 -11.171 -54.1611 -5.37472 -35.0828 749.043 -13.0838 244.416 -4.92183 144.711 -27.1413 10.6225 -14.5075 4.0275 2.18688 3.69234 -8.43431 680.739 -13.4055 195.197 -4.82477 32.3376 -4.75221 43.972 868.275 -312.892 345.101 -99.0272 -111.369 -100.518 152.31 -4649.73 -241.707 -1517.67 -92.2108 -122.694 -76.1155 -482.756 -365.211 823.651 +30 0 0.806385 -1.95388 0.0467411 7.2296 11.7825 -4.0725 14.5242 1.07278 4.7209 2.14928 2.8473 -84.4302 0.890475 -27.8921 1.70351 -17.2919 3.60338 9.0677 0.263317 12.2001 1.43824 272.448 21.7719 96.1884 14.9919 63.2365 -820.598 13.0717 -263.783 10.1158 -155.58 197.021 9.72532 64.7567 3.24287 19.3144 3.36791 20.9304 -2722.82 18.5567 -902.841 6.4524 34.9474 6.50003 -297.895 -260.147 -170.042 -69.1398 -61.0134 -232.464 -55.8517 -11.7095 7704.27 468.795 2679.74 162.643 328.882 158.217 967.312 2376.64 -24.4632 0.760627 -1.95783 0.0992938 6.97996 11.5513 -3.98954 13.9184 1.04286 4.52203 2.08901 2.72713 -83.3415 0.865544 -27.5367 1.65475 -17.0639 2.42493 8.81343 -0.105801 11.8575 1.17729 264.001 21.1537 93.2214 14.5646 61.3012 -801.23 12.7013 -257.6 9.82538 -151.947 189.796 9.45422 62.3713 3.15245 18.7731 3.274 20.1518 -2674.31 18.037 -886.815 6.27179 33.9456 6.31805 -292.646 -231.256 -165.268 -59.9523 -59.3027 -225.933 -54.2844 -8.93167 7474.54 455.532 2600.02 158.041 319.554 153.74 938.654 2295.45 -118.127 +31 0 -0.291299 0.252767 -0.947806 -1.43521 -2.55151 1.64845 -5.42037 -0.602427 -2.45883 -0.0769951 -1.62934 11.1995 -1.48395 2.33473 -0.892053 0.726816 18.4783 -2.08618 5.50527 0.824873 2.59621 -51.6113 -3.54925 -20.8606 -9.84203 -14.3496 191.722 5.73588 64.1666 3.92614 36.9626 -75.2468 -5.32547 -30.7518 -1.96164 -0.607314 -1.89187 -14.2217 374.65 -31.2755 95.0813 -10.3978 -18.7424 -10.6297 11.3555 7.08489 28.0509 12.2351 9.17342 -21.9653 6.96336 10.1407 -1384.79 -50.34 -530.303 -28.0076 -178.865 -31.2123 -226.623 -926.147 -2040.95 -0.289042 0.233123 -0.910324 -1.40886 -2.46235 1.59752 -5.32491 -0.586013 -2.40912 -0.0753564 -1.59549 10.6297 -1.44308 2.18308 -0.867836 0.654534 17.7621 -2.02945 5.28291 0.799896 2.48003 -50.4693 -3.46228 -20.38 -9.57705 -14.0117 185.87 5.57324 62.2072 3.81463 35.8288 -73.675 -5.1805 -30.0724 -1.90814 -0.595015 -1.84035 -13.8862 358.95 -30.414 90.6639 -10.1113 -18.2335 -10.3368 10.4401 10.5845 27.2914 13.1616 8.92522 -21.3163 6.77723 10.3036 -1352.54 -49.1714 -517.676 -27.3162 -174.066 -30.428 -221.051 -905.28 -2007.72 +32 0 1.41334 -3.49313 -1.57327 7.46865 14.4913 -0.77175 25.4767 1.74443 9.70117 2.58061 6.87723 -147.454 3.679 -46.6286 2.68922 -26.495 78.0515 4.66197 24.847 7.26962 14.6537 280.618 26.5493 98.5834 24.4938 65.0782 -981.656 12.8172 -325.475 11.2984 -194.148 344.521 16.0126 125.829 5.40834 23.6765 5.95284 49.2459 -4663.29 76.4399 -1502.13 24.9413 55.2793 25.2166 -465.943 -2812.53 -101.484 -917.387 -38.7247 -153.301 -34.4594 -292.984 7922.33 578.309 2747.86 209.507 522.448 208.656 986.024 4138.87 -165.655 1.36439 -3.42089 -1.50468 7.24142 14.1306 -0.765634 24.6878 1.69593 9.40452 2.5087 6.66971 -143.891 3.57668 -45.5115 2.61416 -25.8661 75.3526 4.53218 23.9796 7.0659 14.1396 272.483 25.8002 95.7304 23.8051 63.2011 -955.904 12.4552 -316.941 10.9801 -189.061 334.273 15.5676 122.107 5.25799 23.0169 5.78734 47.8017 -4545.22 74.3142 -1464.24 24.2476 53.7362 24.5153 -454.281 -2723.19 -98.6557 -888.158 -37.6461 -149.002 -33.4993 -283.592 7696.39 562.028 2669.55 203.605 507.782 202.783 957.96 4018.26 -198.626 +33 0 -0.716309 2.99649 4.42113 -4.69688 -12.8856 -1.43214 -12.6346 -0.212382 -4.85392 -1.6329 -3.57596 126.547 -0.735949 41.5909 0.155756 24.2348 -171.651 10.6342 -58.1441 2.85084 -32.9629 -177.762 -18.2985 -66.1845 -12.7004 -45.6538 875.674 -18.0621 279.775 -21.4181 163.335 -167.719 -2.2438 -61.8219 -0.972009 -15.11 -1.34957 -24.673 4000.6 -14.3516 1322.45 -4.31853 5.0469 -4.55644 433.54 5005.15 -198.383 1688.04 -63.8644 -42.0431 -65.0402 576.473 -5059.61 -404.964 -1825.02 -153.242 -279.845 -148.028 -705.993 -1980.68 4574.15 -0.681798 2.94864 4.2665 -4.53604 -12.5865 -1.37411 -12.1542 -0.206247 -4.67569 -1.58703 -3.45035 123.79 -0.71503 40.6887 0.152381 23.7138 -166.267 10.3413 -56.3226 2.77611 -31.9198 -172.262 -17.7751 -64.1582 -12.3375 -44.2713 853.448 -17.5612 272.702 -20.8206 159.217 -161.911 -2.17933 -59.7198 -0.944305 -14.6857 -1.31135 -23.858 3905.72 -13.9427 1291.14 -4.19504 4.92704 -4.42638 423.31 4854.16 -192.915 1637.15 -62.104 -40.9594 -63.2479 559.11 -4908.65 -393.428 -1770.84 -148.884 -271.881 -143.819 -685.214 -1915.47 4506.54 +34 0 1.06008 -2.68685 -1.60108 4.75782 3.36193 1.96966 18.7433 2.32182 7.29696 1.94564 5.1074 -112.46 2.22863 -35.6608 2.38104 -20.3085 67.287 7.08834 24.7448 1.50127 12.9066 181.479 -2.23086 64.2889 5.01796 40.8068 -225.134 31.4106 -62.8515 20.602 -34.6303 248.913 21.1883 92.4381 8.09178 17.936 8.04268 37.1998 -3526.3 45.7356 -1137.86 14.5034 49.4388 14.6406 -354.12 -2116.83 -133.787 -753.546 -42.3378 -30.7132 -46.9333 -282.905 5207.36 10.7122 1817.05 25.3806 137.809 26.4865 665.384 2940.07 -627.198 1.02365 -2.62884 -1.54049 4.61217 3.29514 1.90475 18.1607 2.25728 7.07345 1.89151 4.9528 -109.688 2.16641 -34.7874 2.31516 -19.815 65.088 6.89028 23.9474 1.45772 12.4801 176.204 -2.18161 62.4238 4.8702 39.6244 -219.781 30.5478 -61.4049 20.0365 -33.8477 241.448 20.5994 89.6855 7.86693 17.437 7.8191 36.1039 -3435.78 44.4585 -1108.74 14.0983 48.0712 14.2316 -345.11 -2051.29 -130.041 -730.367 -41.1522 -29.8198 -45.6199 -274.297 5058.61 10.1774 1765.19 24.5874 133.827 25.6665 646.419 2853.5 -637.521 +35 0 -1.3809 3.64204 1.1805 -10.0904 -11.9447 2.42117 -23.6279 -2.56314 -8.47762 -3.01038 -5.65041 153.046 -2.77809 50.7555 -4.95231 30.7017 -48.6532 -14.0628 -16.0979 -10.6773 -8.82404 -387.363 -18.9091 -131.216 -14.7236 -84.6739 810.939 -1.66755 265.033 -13.1681 159.212 -304.12 -22.6248 -106.835 -8.41181 -26.5938 -8.43813 -39.39 4810.79 -56.5843 1599.54 -17.3726 -103.371 -17.7588 530.822 1519.01 286.242 501.134 103.943 210.562 98.1997 164.686 -11176.5 -442.628 -3781.72 -155.597 -342.884 -153.327 -1298.94 -3482.05 1216.07 -1.31749 3.60079 1.09241 -9.7572 -11.7129 2.38579 -22.7491 -2.49083 -8.16751 -2.9256 -5.44813 150.068 -2.7001 49.771 -4.81394 30.1047 -46.2073 -13.6637 -15.2848 -10.3745 -8.35504 -375.605 -18.3688 -127.235 -14.3016 -82.1165 791.97 -1.61221 258.859 -12.7956 155.504 -293.695 -21.9865 -103.205 -8.17464 -25.8449 -8.20018 -38.0722 4704.25 -54.9955 1564.16 -16.8846 -100.483 -17.2599 519.104 1454.95 278.122 479.901 100.999 204.587 95.4167 157.657 -10847.1 -430.04 -3670.31 -151.164 -333.106 -148.96 -1260.7 -3367.76 1282.91 +36 0 1.08101 -3.24801 -2.37082 6.51297 13.6167 -1.83148 18.9985 1.53111 7.54396 1.91316 5.41504 -136.229 3.03932 -43.4788 2.78788 -25.2938 109.373 -4.83661 37.6049 -2.26616 23.2256 248.327 23.0639 84.6541 21.3882 55.7373 -929.631 2.41048 -304.544 3.31174 -182.159 250.617 13.6058 94.3366 5.32276 16.9674 5.29463 38.7534 -4282.42 62.4604 -1387.74 19.8174 57.2986 19.9457 -436.365 -3738.94 90.287 -1269.2 30.4171 42.6001 29.5719 -438.612 7119.72 482.542 2419.48 180.646 438.453 173.576 837.065 2938.81 -1866.96 1.04474 -3.17315 -2.28869 6.31909 13.264 -1.79056 18.4178 1.48825 7.31658 1.85961 5.2538 -132.768 2.95468 -42.379 2.71 -24.656 105.98 -4.70434 36.4418 -2.20423 22.5089 241.195 22.4271 82.223 20.7981 54.1398 -904.709 2.33759 -296.386 3.21589 -177.281 243.208 13.2251 91.5655 5.17385 16.4925 5.1465 37.6256 -4170.26 60.7211 -1351.46 19.2656 55.6977 19.3903 -425.005 -3627.46 87.8318 -1231.39 29.5903 41.4436 28.7677 -425.575 6917.6 469.201 2350.79 175.647 426.341 168.771 813.298 2853.41 -1838.33 +37 0 0.685148 -3.07634 -5.23065 -0.827112 3.96525 8.75353 11.7121 1.37052 4.41914 1.67936 3.55192 -128.612 1.30685 -42.5876 1.87623 -25.1709 212.74 -4.63608 66.4277 -4.57664 37.3338 -34.2109 3.62177 -4.27081 3.3131 1.81603 -268.505 10.8939 -79.3557 12.8008 -44.267 150.038 12.2332 54.673 4.9841 14.9752 5.02641 21.5154 -4033.67 25.4827 -1339.87 7.19276 37.6798 7.67745 -443.962 -6528.92 92.5525 -2084.1 29.522 86.5781 23.6178 -632.98 -1057.12 74.3219 -218.874 57.9288 63.0946 50.201 23.4347 1707.47 -4859.6 0.666439 -2.98866 -5.09438 -0.799198 3.85466 8.51419 11.3813 1.33249 4.29474 1.63292 3.4523 -125.01 1.27034 -41.3947 1.82395 -24.4657 207.131 -4.5058 64.6832 -4.44679 36.355 -33.1257 3.52676 -4.10399 3.22511 1.79814 -261.193 10.5865 -77.1973 12.4438 -43.0629 145.751 11.8936 53.1158 4.84575 14.5608 4.8869 20.9057 -3921.39 24.7705 -1302.57 6.99156 36.6293 7.46289 -431.602 -6355.96 89.9323 -2029.02 28.6867 84.1029 22.9469 -616.341 -1024.42 72.3716 -211.618 56.366 61.4255 48.849 23.2181 1658.36 -4729.89 +38 0 0.183076 -0.94728 -0.0102298 6.50897 7.16852 -5.0008 2.40263 -0.0825784 0.469607 0.64337 0.204297 -41.4686 -0.780871 -15.9424 0.891136 -10.7301 -15.0403 15.5748 -5.53409 12.4292 -3.24806 237.519 15.3993 78.0414 2.04207 49.9917 -499.041 -10.152 -166.147 1.73416 -102.465 22.4722 -0.730027 4.57719 -0.275434 5.49982 -0.208104 -0.409252 -1341.72 -16.8012 -492.667 -5.54975 18.3895 -5.48388 -194.567 904.43 -318.606 309.46 -109.53 -256.437 -104.841 110.187 6515.84 323.992 2152.68 129.862 68.1252 109.171 703.119 161.83 -1999.46 0.144677 -1.00362 0.0686315 6.25793 7.1058 -4.90656 2.04749 -0.0806693 0.359836 0.624406 0.140064 -42.0888 -0.759978 -16.0914 0.864295 -10.7882 -16.2355 15.1398 -5.92115 12.0783 -3.48752 229.639 14.9505 75.4441 1.96644 48.342 -490.009 -9.88408 -163.145 1.6704 -100.591 19.347 -0.713197 3.61115 -0.26899 5.33743 -0.203564 -0.681026 -1342.45 -16.3516 -491.672 -5.40136 17.8339 -5.3373 -193.408 912.647 -309.71 312.037 -106.473 -249.202 -101.913 110.89 6311.44 314.598 2085.04 126.12 65.8839 106.005 680.946 135.61 -2076.39 +39 0 -0.281936 0.936758 -0.346883 -7.34258 -14.1373 9.02509 -4.74664 0.372973 -2.03228 -0.197712 -1.57609 40.4288 -1.10985 12.8528 -0.42812 7.08769 6.23163 6.74292 -1.76778 1.40135 -4.09239 -267.737 -17.9675 -90.4186 -6.12574 -59.9983 988.386 11.2814 324.174 6.57587 193.65 -60.7011 3.3285 -24.0815 1.03792 -1.57161 1.10084 -10.5712 1297.72 -23.2202 419.321 -7.52298 -8.36192 -7.61091 130.919 63.3192 -129.734 99.5031 -43.1891 -25.2943 -43.7492 85.2457 -7332.98 -375.227 -2466.61 -149.719 -151.62 -128.133 -835.095 -692.908 560.788 -0.255562 0.958492 -0.385801 -7.0997 -13.8249 8.80345 -4.46011 0.362714 -1.92413 -0.191512 -1.5012 40.3316 -1.07888 12.838 -0.414645 7.09643 7.11725 6.55734 -1.3652 1.36576 -3.76559 -259.618 -17.4577 -87.6802 -5.94555 -58.1944 963.835 10.9774 316.138 6.40468 188.855 -57.7247 3.23692 -22.9812 1.00941 -1.52184 1.07059 -10.1329 1283.71 -22.5722 415.024 -7.31309 -8.09573 -7.39851 129.737 38.4965 -126.168 89.0389 -42.0021 -24.6648 -42.5461 80.3026 -7117.36 -364.611 -2394.12 -145.496 -147.232 -124.51 -810.58 -662.897 616.481 +40 0 0.246064 -0.309754 0.943126 6.29772 4.84677 -5.84968 3.98539 -0.0927814 1.89542 -0.0542946 1.18349 -13.3832 0.310399 -4.09301 -0.170112 -2.23226 -39.3215 2.67838 -6.79819 1.36843 -3.57157 237.497 6.70296 80.5471 5.83608 49.5395 -342.009 11.736 -105.877 4.42498 -61.6733 48.7113 -0.911205 21.1236 -0.329338 -0.508197 -0.299625 10.324 -426.306 6.41936 -134.41 2.14802 -3.79579 2.1239 -39.6405 1220.06 -63.7535 278.542 -16.2175 -31.3847 -17.8671 10.4327 6727.75 171.191 2271.26 63.1768 143.629 58.8312 776.07 528.93 922.067 0.226483 -0.33335 0.948353 6.09436 4.76573 -5.70454 3.76647 -0.08997 1.80654 -0.0529478 1.12866 -13.7015 0.301788 -4.20976 -0.166239 -2.30866 -38.8889 2.60354 -6.83013 1.32699 -3.60691 230.363 6.50541 78.1304 5.66667 48.056 -334.419 11.4122 -103.573 4.29732 -60.3434 46.4389 -0.88383 20.229 -0.319443 -0.495418 -0.290579 9.93365 -429.254 6.24126 -135.615 2.08843 -3.70866 2.06493 -40.1915 1200.07 -61.9713 275.453 -15.7613 -30.4417 -17.3661 11.7044 6530.7 166.227 2204.77 61.3478 139.504 57.1265 753.377 506.422 846.74 +41 0 -1.22681 3.17571 1.35489 -4.96489 -8.20688 -1.7274 -22.2182 -2.14367 -8.45815 -2.3855 -5.6004 134.935 -1.30964 42.9005 -1.44722 25.1343 -64.6799 -13.9065 -18.2468 -9.65328 -10.5447 -190.466 -37.5333 -63.3305 -34.5733 -43.7335 563.831 0.934619 185.543 -1.09543 109.868 -301.885 -19.4937 -110.206 -6.76906 -21.8253 -7.16501 -43.149 4294.97 -27.2473 1388.13 -9.67647 -29.6207 -9.59096 433.906 2262.84 277.01 691.152 88.866 199.583 86.9671 189.984 -5500.38 -743.243 -1839.46 -280.297 -675.427 -270.279 -616.809 -3643.78 666.384 -1.18278 3.11131 1.29507 -4.80679 -8.01892 -1.66596 -21.5128 -2.08396 -8.1936 -2.31899 -5.42683 131.693 -1.27308 41.8777 -1.40698 24.5377 -62.4462 -13.521 -17.592 -9.38524 -10.1605 -184.807 -36.4906 -61.4456 -33.6153 -42.4406 549.603 0.911518 180.869 -1.06238 107.106 -292.718 -18.9508 -106.883 -6.58046 -21.2169 -6.96544 -41.8619 4186.45 -26.4863 1353.17 -9.40636 -28.7969 -9.32329 423.052 2191.4 269.328 669.049 86.4003 194.041 84.5544 183.711 -5340.81 -722.58 -1786.04 -272.496 -656.696 -262.76 -598.855 -3535.66 687.71 +42 0 0.638096 -2.4568 -2.75162 5.62127 10.1279 -0.50237 10.8501 0.746225 3.89231 1.56436 2.48475 -104.426 -0.564218 -34.9546 -0.0732405 -20.9391 96.7009 -1.10402 32.1984 3.85472 16.0385 212.859 35.9456 73.0221 23.8641 48.9853 -691.306 4.66673 -222.368 12.0544 -131.17 139.131 6.70324 48.8625 2.67885 14.1667 2.74118 17.9478 -3317.55 -12.6385 -1109.75 -4.4397 -2.35146 -4.28025 -372.561 -2534.68 6.73685 -849.36 9.92993 -87.5438 9.56696 -287.459 6069.16 735.203 2074.5 262.322 488.949 261.854 723.358 1587.98 -3442.89 0.598864 -2.43977 -2.62788 5.42005 9.93071 -0.515651 10.3569 0.724824 3.71974 1.51999 2.3765 -102.612 -0.54936 -34.3467 -0.0721601 -20.5759 93.0825 -1.07859 30.9904 3.74221 15.399 206.099 34.934 70.7079 23.191 47.4494 -675.045 4.52871 -217.174 11.7124 -128.119 133.556 6.51097 46.9303 2.60236 13.7649 2.66287 17.2543 -3248.47 -12.3049 -1086.63 -4.32229 -2.30647 -4.16719 -364.793 -2445.79 6.65182 -819.55 9.69071 -85.0042 9.33686 -277.365 5884.57 714.525 2011.47 254.936 475.166 254.488 701.411 1528.6 -3433.49 +43 0 -0.187934 -0.916268 -5.15774 -9.13225 -6.92901 13.1774 -3.50754 0.00185694 -1.05358 0.00309928 -0.508593 -37.5735 -0.280705 -13.243 -1.41193 -8.41695 184.736 -10.4059 59.8795 -10.4558 32.681 -339.865 21.8642 -107.885 6.52204 -62.9098 491.061 3.01704 170.048 2.32842 104.496 -49.8476 0.0285863 -15.4267 0.295337 0.161386 0.489561 -4.2584 -1166.96 -6.18515 -404.795 -2.23993 -30.3783 -2.43447 -145.94 -4904.7 178.348 -1607.2 64.8074 187.169 66.0397 -518.915 -9493.82 384.412 -3064.51 165.89 96.466 156.953 -948.828 -629.149 -4956.2 -0.159529 -0.833216 -5.0688 -8.83148 -6.83179 12.8432 -3.20948 0.00167864 -0.956836 0.00332635 -0.453584 -35.2911 -0.272116 -12.462 -1.37135 -7.93493 180.703 -10.1136 58.5852 -10.1613 31.999 -329.599 21.2705 -104.61 6.34956 -60.993 480.808 2.94103 166.454 2.27329 102.272 -46.7274 0.0264968 -14.4143 0.286614 0.15946 0.475567 -3.94184 -1107.9 -5.99667 -384.666 -2.17222 -29.5053 -2.36132 -138.922 -4790.6 173.317 -1569.99 62.9836 181.88 64.1811 -507.019 -9215.72 373.979 -2974.55 161.371 93.939 152.679 -920.829 -596.664 -4725.76 +44 0 0.921888 -2.33145 -1.11833 4.56128 9.9488 -1.55096 16.8734 0.817547 6.98593 1.23429 5.09493 -98.4955 1.87333 -29.9615 0.919611 -16.1511 54.2821 -11.0287 19.6672 -6.92195 12.5127 184.535 15.1568 70.4094 19.72 49.4844 -671.776 4.91075 -214.01 7.33722 -123.016 231.313 7.55142 89.3572 2.65954 11.4609 2.90306 38.0901 -3119.83 39.5004 -979.491 13.3382 18.8415 13.1412 -286.511 -1914.37 216.615 -668.312 72.5015 133.503 70.6383 -242.675 5580.11 322.046 2042.68 128.083 404.904 121.041 808.504 2814.51 -281.538 0.89418 -2.27088 -1.08228 4.4279 9.67709 -1.50899 16.3854 0.794388 6.78539 1.19962 4.94943 -95.8358 1.82164 -29.1546 0.894587 -15.7174 52.6655 -10.7251 19.0838 -6.7312 12.1423 179.239 14.7347 68.3953 19.1711 48.0728 -653.176 4.77665 -208.09 7.13364 -119.614 224.711 7.33771 86.816 2.58424 11.1392 2.82098 37.0121 -3034.52 38.4106 -952.731 12.9702 18.3294 12.7787 -278.699 -1858.84 210.656 -648.944 70.5053 129.826 68.6949 -235.653 5421.09 313.07 1984.56 124.51 393.623 117.664 785.561 2734.74 -280.557 +45 0 -1.16538 2.87891 0.725944 -8.59568 -12.8008 2.88587 -20.4992 -1.35002 -7.29857 -2.50051 -4.93172 122.003 -2.45937 40.1138 -3.2431 24.0148 -28.0664 -6.27802 -8.66658 -8.86565 -5.79438 -333.54 -26.7734 -118.433 -22.9631 -78.0003 862.926 -17.9503 283.261 -12.493 169.076 -271.165 -12.2203 -94.6315 -4.12754 -22.3819 -4.3625 -34.5326 3869.79 -51.6466 1278.82 -17.0978 -67.912 -17.0525 418.955 822.44 127.572 264.386 51.4326 178.627 41.73 83.1659 -9752.42 -566.134 -3407.41 -200.634 -484.969 -196.982 -1238.21 -3191.77 244.646 -1.11845 2.83455 0.667942 -8.32424 -12.5002 2.82599 -19.8055 -1.31188 -7.05416 -2.4302 -4.76943 119.358 -2.39113 39.248 -3.15308 23.4971 -26.4536 -6.09975 -8.14597 -8.6153 -5.46374 -323.637 -26.0223 -114.927 -22.3192 -75.6985 840.74 -17.4477 275.994 -12.143 164.744 -262.572 -11.8752 -91.647 -4.0109 -21.7526 -4.23925 -33.4533 3777.83 -50.2136 1248.48 -16.6234 -66.0273 -16.5794 409.056 781.347 123.938 250.915 49.9713 173.572 40.5415 78.7837 -9468.82 -550.252 -3308.46 -195.001 -471.371 -191.452 -1202.34 -3094.05 291.733 +46 0 -1.06026 2.37793 0.598864 -7.20594 -7.97636 1.87827 -18.7805 -1.75866 -7.26205 -1.66466 -5.07202 100.526 -1.77192 31.7568 -1.69059 17.8973 -24.049 -4.60234 -12.865 -3.13838 -8.67179 -276.244 -13.2179 -99.1082 -13.9404 -64.6211 538.321 -25.254 166.692 -13.545 95.6525 -249.95 -15.7853 -92.3372 -6.03402 -15.1772 -5.76252 -36.9659 3182.28 -37.165 1024.24 -12.2231 -35.1946 -12.2332 317.047 726.175 99.2051 337.621 25.8305 69.4464 31.4468 175.596 -7990.25 -301.488 -2811.39 -124.65 -304.076 -119.877 -1040.77 -2959.08 -519.863 -1.02213 2.33344 0.557738 -6.98707 -7.78798 1.84034 -18.1862 -1.70939 -7.03614 -1.61777 -4.91646 98.1822 -1.72291 31.0244 -1.64354 17.49 -22.8166 -4.47645 -12.3201 -3.05194 -8.3172 -268.221 -12.8431 -96.237 -13.5483 -62.7533 524.43 -24.5602 162.422 -13.1731 93.2142 -242.398 -15.3431 -89.5698 -5.865 -14.7498 -5.60109 -35.8719 3103.19 -36.1372 998.905 -11.885 -34.2154 -11.8949 309.283 693.218 96.48 323.99 25.1207 67.5243 30.5816 169.307 -7761.55 -292.958 -2731.01 -121.123 -295.527 -116.487 -1011.07 -2871.78 -474.405 +47 0 0.257587 -0.0524077 0.977368 -0.462516 -1.43512 1.19834 4.99604 0.823916 2.13336 -0.0405462 1.61319 -1.6428 0.974477 0.698962 0.179134 1.42402 -26.1187 7.16442 -8.18448 2.63598 -3.16706 -8.25264 -10.9565 -8.63874 3.42632 -7.2231 105.027 4.80134 25.9286 2.20855 13.2144 71.3025 7.42172 27.8802 2.48804 -0.078702 2.5307 12.021 -41.8676 20.9227 12.5875 7.5806 3.85603 7.33602 21.8389 394.742 -143.87 121.209 -42.9763 -55.0398 -43.5976 32.2539 32.5731 -198.804 -97.6039 -74.4848 64.9174 -63.1941 -108.953 895.879 2199.67 0.265049 -0.0147554 0.917397 -0.421344 -1.4565 1.18549 4.98539 0.801529 2.11712 -0.0390585 1.59453 -0.813304 0.947992 0.941179 0.174838 1.54216 -24.7389 6.97047 -7.73838 2.56492 -2.94491 -7.55167 -10.6482 -8.24184 3.33869 -6.92839 104.352 4.67879 25.9563 2.15589 13.2971 70.4474 7.21996 27.4836 2.42043 -0.0733591 2.46197 11.8148 -23.7318 20.3541 17.9031 7.37427 3.76356 7.13651 23.1259 370.548 -139.969 113.419 -41.8099 -53.5529 -42.4171 29.8746 39.3329 -193.222 -92.3443 -72.3951 63.2383 -61.4157 -105.08 880.9 2198.74 +48 0 0.475391 -1.24088 1.2483 9.77749 10.7609 -8.55574 7.64359 0.148293 2.46758 0.991401 1.62368 -54.1561 -0.104315 -18.6026 1.19127 -11.2091 -58.7194 14.7958 -18.0748 13.7899 -9.57594 353.247 16.2591 118.28 4.42785 73.8353 -760.552 -6.848 -250.759 -1.09071 -152.414 93.202 1.32441 30.3027 0.24538 8.7248 0.460736 9.59077 -1749.31 -2.55354 -595.213 -0.862281 24.8914 -0.793025 -206.284 2001.76 -296.008 636.599 -107.508 -281.815 -98.9463 190.695 9625.59 347.955 3226.97 119.582 127.593 112.676 1088.1 1010.77 -513.687 0.422526 -1.30663 1.30955 9.42604 10.6306 -8.37612 7.0917 0.143794 2.28554 0.963045 1.50983 -54.8179 -0.102107 -18.8091 1.15662 -11.3333 -59.0826 14.3821 -18.239 13.4001 -9.71381 342.05 15.7894 114.53 4.28484 71.5027 -745.566 -6.66617 -245.845 -1.07216 -149.417 87.7017 1.28417 28.4878 0.237387 8.4753 0.446735 8.99815 -1747.54 -2.49745 -594.311 -0.843265 24.1667 -0.776039 -205.781 1987.81 -287.738 632.833 -104.506 -273.853 -96.1811 190.057 9334.03 337.959 3129.21 116.142 123.687 109.433 1055.13 957.697 -657.872 +49 0 -0.106133 -0.46653 -1.8279 0.559921 2.2356 1.30906 -2.08681 -0.487149 -1.03853 -0.0599119 -0.472893 -20.6531 -1.62717 -8.40464 -1.36823 -5.25746 59.5761 -0.123292 20.6667 2.90984 12.5251 23.1381 10.8803 7.0888 3.77366 3.38156 -158.747 8.31945 -56.4196 7.93576 -35.8774 -29.9015 -4.07181 -12.9429 -1.40085 -0.369062 -1.35955 -6.33408 -678.506 -34.6884 -258.589 -11.6941 -29.2997 -11.4763 -108.044 -1386.86 4.56855 -481.681 1.35148 -59.8938 1.39933 -172.274 726.463 191.072 228.387 66.7842 66.1808 64.0363 64.6141 -376.277 -2791.81 -0.114828 -0.481842 -1.75514 0.520085 2.22066 1.26186 -2.13415 -0.473898 -1.04462 -0.0585875 -0.480722 -20.6989 -1.58231 -8.37791 -1.33102 -5.23559 57.5481 -0.123717 19.9679 2.82659 12.0995 22.0353 10.5808 6.73865 3.66774 3.19506 -156.063 8.08627 -55.4312 7.71253 -35.2301 -30.0249 -3.96128 -12.9 -1.36276 -0.36191 -1.32251 -6.26276 -673.23 -33.7321 -255.935 -11.3718 -28.5033 -11.1599 -106.556 -1342.03 4.50376 -466.197 1.33839 -58.1946 1.38207 -166.784 697.509 185.807 219.121 64.9476 64.3167 62.2751 61.8469 -374.477 -2764.72 diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat index 9b8bcb4be4..bc06cf7c61 100644 --- a/examples/PACKAGES/pod/Ta/pod.ldd.dat +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -1,3 +1,53 @@ # Time-averaged data for fix ldd # TimeStep Number-of-rows -# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] c_ldd[459] c_ldd[460] c_ldd[461] c_ldd[462] c_ldd[463] c_ldd[464] c_ldd[465] c_ldd[466] c_ldd[467] c_ldd[468] c_ldd[469] c_ldd[470] c_ldd[471] c_ldd[472] c_ldd[473] c_ldd[474] c_ldd[475] c_ldd[476] c_ldd[477] c_ldd[478] c_ldd[479] c_ldd[480] c_ldd[481] c_ldd[482] c_ldd[483] c_ldd[484] c_ldd[485] c_ldd[486] c_ldd[487] c_ldd[488] c_ldd[489] c_ldd[490] c_ldd[491] c_ldd[492] c_ldd[493] c_ldd[494] c_ldd[495] c_ldd[496] c_ldd[497] c_ldd[498] c_ldd[499] c_ldd[500] c_ldd[501] c_ldd[502] c_ldd[503] c_ldd[504] c_ldd[505] c_ldd[506] c_ldd[507] c_ldd[508] c_ldd[509] c_ldd[510] c_ldd[511] c_ldd[512] c_ldd[513] c_ldd[514] c_ldd[515] c_ldd[516] c_ldd[517] c_ldd[518] c_ldd[519] c_ldd[520] c_ldd[521] c_ldd[522] c_ldd[523] c_ldd[524] c_ldd[525] c_ldd[526] c_ldd[527] c_ldd[528] c_ldd[529] c_ldd[530] c_ldd[531] c_ldd[532] c_ldd[533] c_ldd[534] c_ldd[535] c_ldd[536] c_ldd[537] c_ldd[538] c_ldd[539] c_ldd[540] c_ldd[541] c_ldd[542] c_ldd[543] c_ldd[544] c_ldd[545] c_ldd[546] c_ldd[547] c_ldd[548] c_ldd[549] c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] c_ldd[977] c_ldd[978] c_ldd[979] c_ldd[980] c_ldd[981] c_ldd[982] c_ldd[983] c_ldd[984] c_ldd[985] c_ldd[986] c_ldd[987] c_ldd[988] c_ldd[989] c_ldd[990] c_ldd[991] c_ldd[992] c_ldd[993] c_ldd[994] c_ldd[995] c_ldd[996] c_ldd[997] c_ldd[998] c_ldd[999] c_ldd[1000] c_ldd[1001] c_ldd[1002] c_ldd[1003] c_ldd[1004] c_ldd[1005] c_ldd[1006] c_ldd[1007] c_ldd[1008] c_ldd[1009] c_ldd[1010] c_ldd[1011] c_ldd[1012] c_ldd[1013] c_ldd[1014] c_ldd[1015] c_ldd[1016] c_ldd[1017] c_ldd[1018] c_ldd[1019] c_ldd[1020] c_ldd[1021] c_ldd[1022] c_ldd[1023] c_ldd[1024] c_ldd[1025] c_ldd[1026] c_ldd[1027] c_ldd[1028] c_ldd[1029] c_ldd[1030] c_ldd[1031] c_ldd[1032] c_ldd[1033] c_ldd[1034] c_ldd[1035] c_ldd[1036] c_ldd[1037] c_ldd[1038] c_ldd[1039] c_ldd[1040] c_ldd[1041] c_ldd[1042] c_ldd[1043] c_ldd[1044] c_ldd[1045] c_ldd[1046] c_ldd[1047] c_ldd[1048] c_ldd[1049] c_ldd[1050] c_ldd[1051] c_ldd[1052] c_ldd[1053] c_ldd[1054] c_ldd[1055] c_ldd[1056] c_ldd[1057] c_ldd[1058] c_ldd[1059] c_ldd[1060] c_ldd[1061] c_ldd[1062] c_ldd[1063] c_ldd[1064] c_ldd[1065] c_ldd[1066] c_ldd[1067] c_ldd[1068] c_ldd[1069] c_ldd[1070] c_ldd[1071] c_ldd[1072] c_ldd[1073] c_ldd[1074] c_ldd[1075] c_ldd[1076] c_ldd[1077] c_ldd[1078] c_ldd[1079] c_ldd[1080] c_ldd[1081] c_ldd[1082] c_ldd[1083] c_ldd[1084] c_ldd[1085] c_ldd[1086] c_ldd[1087] c_ldd[1088] c_ldd[1089] c_ldd[1090] c_ldd[1091] c_ldd[1092] c_ldd[1093] c_ldd[1094] c_ldd[1095] c_ldd[1096] c_ldd[1097] c_ldd[1098] c_ldd[1099] c_ldd[1100] c_ldd[1101] c_ldd[1102] c_ldd[1103] c_ldd[1104] c_ldd[1105] c_ldd[1106] c_ldd[1107] c_ldd[1108] c_ldd[1109] c_ldd[1110] c_ldd[1111] c_ldd[1112] c_ldd[1113] c_ldd[1114] c_ldd[1115] c_ldd[1116] c_ldd[1117] c_ldd[1118] c_ldd[1119] c_ldd[1120] c_ldd[1121] c_ldd[1122] c_ldd[1123] c_ldd[1124] c_ldd[1125] c_ldd[1126] c_ldd[1127] c_ldd[1128] c_ldd[1129] c_ldd[1130] c_ldd[1131] c_ldd[1132] c_ldd[1133] c_ldd[1134] c_ldd[1135] c_ldd[1136] c_ldd[1137] c_ldd[1138] c_ldd[1139] c_ldd[1140] c_ldd[1141] c_ldd[1142] c_ldd[1143] c_ldd[1144] c_ldd[1145] c_ldd[1146] c_ldd[1147] c_ldd[1148] c_ldd[1149] c_ldd[1150] c_ldd[1151] c_ldd[1152] c_ldd[1153] c_ldd[1154] c_ldd[1155] c_ldd[1156] c_ldd[1157] c_ldd[1158] c_ldd[1159] c_ldd[1160] c_ldd[1161] c_ldd[1162] c_ldd[1163] c_ldd[1164] c_ldd[1165] c_ldd[1166] c_ldd[1167] c_ldd[1168] c_ldd[1169] c_ldd[1170] c_ldd[1171] c_ldd[1172] c_ldd[1173] c_ldd[1174] c_ldd[1175] c_ldd[1176] c_ldd[1177] c_ldd[1178] c_ldd[1179] c_ldd[1180] c_ldd[1181] c_ldd[1182] c_ldd[1183] c_ldd[1184] c_ldd[1185] c_ldd[1186] c_ldd[1187] c_ldd[1188] c_ldd[1189] c_ldd[1190] c_ldd[1191] c_ldd[1192] c_ldd[1193] c_ldd[1194] c_ldd[1195] c_ldd[1196] c_ldd[1197] c_ldd[1198] c_ldd[1199] c_ldd[1200] c_ldd[1201] c_ldd[1202] c_ldd[1203] c_ldd[1204] c_ldd[1205] c_ldd[1206] c_ldd[1207] c_ldd[1208] c_ldd[1209] c_ldd[1210] c_ldd[1211] c_ldd[1212] c_ldd[1213] c_ldd[1214] c_ldd[1215] c_ldd[1216] c_ldd[1217] c_ldd[1218] c_ldd[1219] c_ldd[1220] c_ldd[1221] c_ldd[1222] c_ldd[1223] c_ldd[1224] c_ldd[1225] c_ldd[1226] c_ldd[1227] c_ldd[1228] c_ldd[1229] c_ldd[1230] c_ldd[1231] c_ldd[1232] c_ldd[1233] c_ldd[1234] c_ldd[1235] c_ldd[1236] c_ldd[1237] c_ldd[1238] c_ldd[1239] c_ldd[1240] c_ldd[1241] c_ldd[1242] c_ldd[1243] c_ldd[1244] c_ldd[1245] c_ldd[1246] c_ldd[1247] c_ldd[1248] c_ldd[1249] c_ldd[1250] c_ldd[1251] c_ldd[1252] c_ldd[1253] c_ldd[1254] c_ldd[1255] c_ldd[1256] c_ldd[1257] c_ldd[1258] c_ldd[1259] c_ldd[1260] c_ldd[1261] c_ldd[1262] c_ldd[1263] c_ldd[1264] c_ldd[1265] c_ldd[1266] c_ldd[1267] c_ldd[1268] c_ldd[1269] c_ldd[1270] c_ldd[1271] c_ldd[1272] c_ldd[1273] c_ldd[1274] c_ldd[1275] c_ldd[1276] c_ldd[1277] c_ldd[1278] c_ldd[1279] c_ldd[1280] c_ldd[1281] c_ldd[1282] c_ldd[1283] c_ldd[1284] c_ldd[1285] c_ldd[1286] c_ldd[1287] c_ldd[1288] c_ldd[1289] c_ldd[1290] c_ldd[1291] c_ldd[1292] c_ldd[1293] c_ldd[1294] c_ldd[1295] c_ldd[1296] c_ldd[1297] c_ldd[1298] c_ldd[1299] c_ldd[1300] c_ldd[1301] c_ldd[1302] c_ldd[1303] c_ldd[1304] c_ldd[1305] c_ldd[1306] c_ldd[1307] c_ldd[1308] c_ldd[1309] c_ldd[1310] c_ldd[1311] c_ldd[1312] c_ldd[1313] c_ldd[1314] c_ldd[1315] c_ldd[1316] c_ldd[1317] c_ldd[1318] c_ldd[1319] c_ldd[1320] c_ldd[1321] c_ldd[1322] c_ldd[1323] c_ldd[1324] c_ldd[1325] c_ldd[1326] c_ldd[1327] c_ldd[1328] c_ldd[1329] c_ldd[1330] c_ldd[1331] c_ldd[1332] c_ldd[1333] c_ldd[1334] c_ldd[1335] c_ldd[1336] c_ldd[1337] c_ldd[1338] c_ldd[1339] c_ldd[1340] c_ldd[1341] c_ldd[1342] c_ldd[1343] c_ldd[1344] c_ldd[1345] c_ldd[1346] c_ldd[1347] c_ldd[1348] c_ldd[1349] c_ldd[1350] c_ldd[1351] c_ldd[1352] c_ldd[1353] c_ldd[1354] c_ldd[1355] c_ldd[1356] c_ldd[1357] c_ldd[1358] c_ldd[1359] c_ldd[1360] c_ldd[1361] c_ldd[1362] c_ldd[1363] c_ldd[1364] c_ldd[1365] c_ldd[1366] c_ldd[1367] c_ldd[1368] c_ldd[1369] c_ldd[1370] c_ldd[1371] c_ldd[1372] c_ldd[1373] c_ldd[1374] c_ldd[1375] c_ldd[1376] c_ldd[1377] c_ldd[1378] c_ldd[1379] c_ldd[1380] c_ldd[1381] c_ldd[1382] c_ldd[1383] c_ldd[1384] c_ldd[1385] c_ldd[1386] c_ldd[1387] c_ldd[1388] c_ldd[1389] c_ldd[1390] c_ldd[1391] c_ldd[1392] c_ldd[1393] c_ldd[1394] c_ldd[1395] c_ldd[1396] c_ldd[1397] c_ldd[1398] c_ldd[1399] c_ldd[1400] c_ldd[1401] c_ldd[1402] c_ldd[1403] c_ldd[1404] c_ldd[1405] c_ldd[1406] c_ldd[1407] c_ldd[1408] c_ldd[1409] c_ldd[1410] c_ldd[1411] c_ldd[1412] c_ldd[1413] c_ldd[1414] c_ldd[1415] c_ldd[1416] c_ldd[1417] c_ldd[1418] c_ldd[1419] c_ldd[1420] c_ldd[1421] c_ldd[1422] c_ldd[1423] c_ldd[1424] c_ldd[1425] c_ldd[1426] c_ldd[1427] c_ldd[1428] c_ldd[1429] c_ldd[1430] c_ldd[1431] c_ldd[1432] c_ldd[1433] c_ldd[1434] c_ldd[1435] c_ldd[1436] c_ldd[1437] c_ldd[1438] c_ldd[1439] c_ldd[1440] c_ldd[1441] c_ldd[1442] c_ldd[1443] c_ldd[1444] c_ldd[1445] c_ldd[1446] c_ldd[1447] c_ldd[1448] c_ldd[1449] c_ldd[1450] c_ldd[1451] c_ldd[1452] c_ldd[1453] c_ldd[1454] c_ldd[1455] c_ldd[1456] c_ldd[1457] c_ldd[1458] c_ldd[1459] c_ldd[1460] c_ldd[1461] c_ldd[1462] c_ldd[1463] c_ldd[1464] c_ldd[1465] c_ldd[1466] c_ldd[1467] c_ldd[1468] c_ldd[1469] c_ldd[1470] c_ldd[1471] c_ldd[1472] c_ldd[1473] c_ldd[1474] c_ldd[1475] c_ldd[1476] c_ldd[1477] c_ldd[1478] c_ldd[1479] c_ldd[1480] c_ldd[1481] c_ldd[1482] c_ldd[1483] c_ldd[1484] c_ldd[1485] c_ldd[1486] c_ldd[1487] c_ldd[1488] c_ldd[1489] c_ldd[1490] c_ldd[1491] c_ldd[1492] c_ldd[1493] c_ldd[1494] c_ldd[1495] c_ldd[1496] c_ldd[1497] c_ldd[1498] c_ldd[1499] c_ldd[1500] c_ldd[1501] c_ldd[1502] c_ldd[1503] c_ldd[1504] c_ldd[1505] c_ldd[1506] c_ldd[1507] c_ldd[1508] c_ldd[1509] c_ldd[1510] c_ldd[1511] c_ldd[1512] c_ldd[1513] c_ldd[1514] c_ldd[1515] c_ldd[1516] c_ldd[1517] c_ldd[1518] c_ldd[1519] c_ldd[1520] c_ldd[1521] c_ldd[1522] c_ldd[1523] c_ldd[1524] c_ldd[1525] c_ldd[1526] c_ldd[1527] c_ldd[1528] c_ldd[1529] c_ldd[1530] c_ldd[1531] c_ldd[1532] c_ldd[1533] c_ldd[1534] c_ldd[1535] c_ldd[1536] c_ldd[1537] c_ldd[1538] c_ldd[1539] c_ldd[1540] c_ldd[1541] c_ldd[1542] c_ldd[1543] c_ldd[1544] c_ldd[1545] c_ldd[1546] c_ldd[1547] c_ldd[1548] c_ldd[1549] c_ldd[1550] c_ldd[1551] c_ldd[1552] c_ldd[1553] c_ldd[1554] c_ldd[1555] c_ldd[1556] c_ldd[1557] c_ldd[1558] c_ldd[1559] c_ldd[1560] c_ldd[1561] c_ldd[1562] c_ldd[1563] c_ldd[1564] c_ldd[1565] c_ldd[1566] c_ldd[1567] c_ldd[1568] c_ldd[1569] c_ldd[1570] c_ldd[1571] c_ldd[1572] c_ldd[1573] c_ldd[1574] c_ldd[1575] c_ldd[1576] c_ldd[1577] c_ldd[1578] c_ldd[1579] c_ldd[1580] c_ldd[1581] c_ldd[1582] c_ldd[1583] c_ldd[1584] c_ldd[1585] c_ldd[1586] c_ldd[1587] c_ldd[1588] c_ldd[1589] c_ldd[1590] c_ldd[1591] c_ldd[1592] c_ldd[1593] c_ldd[1594] c_ldd[1595] c_ldd[1596] c_ldd[1597] c_ldd[1598] c_ldd[1599] c_ldd[1600] c_ldd[1601] c_ldd[1602] c_ldd[1603] c_ldd[1604] c_ldd[1605] c_ldd[1606] c_ldd[1607] c_ldd[1608] c_ldd[1609] c_ldd[1610] c_ldd[1611] c_ldd[1612] c_ldd[1613] c_ldd[1614] c_ldd[1615] c_ldd[1616] c_ldd[1617] c_ldd[1618] c_ldd[1619] c_ldd[1620] c_ldd[1621] c_ldd[1622] c_ldd[1623] c_ldd[1624] c_ldd[1625] c_ldd[1626] c_ldd[1627] c_ldd[1628] c_ldd[1629] c_ldd[1630] c_ldd[1631] c_ldd[1632] c_ldd[1633] c_ldd[1634] c_ldd[1635] c_ldd[1636] c_ldd[1637] c_ldd[1638] c_ldd[1639] c_ldd[1640] c_ldd[1641] c_ldd[1642] c_ldd[1643] c_ldd[1644] c_ldd[1645] c_ldd[1646] c_ldd[1647] c_ldd[1648] c_ldd[1649] c_ldd[1650] c_ldd[1651] c_ldd[1652] c_ldd[1653] c_ldd[1654] c_ldd[1655] c_ldd[1656] c_ldd[1657] c_ldd[1658] c_ldd[1659] c_ldd[1660] c_ldd[1661] c_ldd[1662] c_ldd[1663] c_ldd[1664] c_ldd[1665] c_ldd[1666] c_ldd[1667] c_ldd[1668] c_ldd[1669] c_ldd[1670] c_ldd[1671] c_ldd[1672] c_ldd[1673] c_ldd[1674] c_ldd[1675] c_ldd[1676] c_ldd[1677] c_ldd[1678] c_ldd[1679] c_ldd[1680] c_ldd[1681] c_ldd[1682] c_ldd[1683] c_ldd[1684] c_ldd[1685] c_ldd[1686] c_ldd[1687] c_ldd[1688] c_ldd[1689] c_ldd[1690] c_ldd[1691] c_ldd[1692] c_ldd[1693] c_ldd[1694] c_ldd[1695] c_ldd[1696] c_ldd[1697] c_ldd[1698] c_ldd[1699] c_ldd[1700] c_ldd[1701] c_ldd[1702] c_ldd[1703] c_ldd[1704] c_ldd[1705] c_ldd[1706] c_ldd[1707] c_ldd[1708] c_ldd[1709] c_ldd[1710] c_ldd[1711] c_ldd[1712] c_ldd[1713] c_ldd[1714] c_ldd[1715] c_ldd[1716] c_ldd[1717] c_ldd[1718] c_ldd[1719] c_ldd[1720] c_ldd[1721] c_ldd[1722] c_ldd[1723] c_ldd[1724] c_ldd[1725] c_ldd[1726] c_ldd[1727] c_ldd[1728] c_ldd[1729] c_ldd[1730] c_ldd[1731] c_ldd[1732] c_ldd[1733] c_ldd[1734] c_ldd[1735] c_ldd[1736] c_ldd[1737] c_ldd[1738] c_ldd[1739] c_ldd[1740] c_ldd[1741] c_ldd[1742] c_ldd[1743] c_ldd[1744] c_ldd[1745] c_ldd[1746] c_ldd[1747] c_ldd[1748] c_ldd[1749] c_ldd[1750] c_ldd[1751] c_ldd[1752] c_ldd[1753] c_ldd[1754] c_ldd[1755] c_ldd[1756] c_ldd[1757] c_ldd[1758] c_ldd[1759] c_ldd[1760] c_ldd[1761] c_ldd[1762] c_ldd[1763] c_ldd[1764] c_ldd[1765] c_ldd[1766] c_ldd[1767] c_ldd[1768] c_ldd[1769] c_ldd[1770] c_ldd[1771] c_ldd[1772] c_ldd[1773] c_ldd[1774] c_ldd[1775] c_ldd[1776] c_ldd[1777] c_ldd[1778] c_ldd[1779] c_ldd[1780] c_ldd[1781] c_ldd[1782] c_ldd[1783] c_ldd[1784] c_ldd[1785] c_ldd[1786] c_ldd[1787] c_ldd[1788] c_ldd[1789] c_ldd[1790] c_ldd[1791] c_ldd[1792] c_ldd[1793] c_ldd[1794] c_ldd[1795] c_ldd[1796] c_ldd[1797] c_ldd[1798] c_ldd[1799] c_ldd[1800] c_ldd[1801] c_ldd[1802] c_ldd[1803] c_ldd[1804] c_ldd[1805] c_ldd[1806] c_ldd[1807] c_ldd[1808] c_ldd[1809] c_ldd[1810] c_ldd[1811] c_ldd[1812] c_ldd[1813] c_ldd[1814] c_ldd[1815] c_ldd[1816] c_ldd[1817] c_ldd[1818] c_ldd[1819] c_ldd[1820] c_ldd[1821] c_ldd[1822] c_ldd[1823] c_ldd[1824] c_ldd[1825] c_ldd[1826] c_ldd[1827] c_ldd[1828] c_ldd[1829] c_ldd[1830] c_ldd[1831] c_ldd[1832] c_ldd[1833] c_ldd[1834] c_ldd[1835] c_ldd[1836] c_ldd[1837] c_ldd[1838] c_ldd[1839] c_ldd[1840] c_ldd[1841] c_ldd[1842] c_ldd[1843] c_ldd[1844] c_ldd[1845] c_ldd[1846] c_ldd[1847] c_ldd[1848] c_ldd[1849] c_ldd[1850] c_ldd[1851] c_ldd[1852] c_ldd[1853] c_ldd[1854] c_ldd[1855] c_ldd[1856] c_ldd[1857] c_ldd[1858] c_ldd[1859] c_ldd[1860] c_ldd[1861] c_ldd[1862] c_ldd[1863] c_ldd[1864] c_ldd[1865] c_ldd[1866] c_ldd[1867] c_ldd[1868] c_ldd[1869] c_ldd[1870] c_ldd[1871] c_ldd[1872] c_ldd[1873] c_ldd[1874] c_ldd[1875] c_ldd[1876] c_ldd[1877] c_ldd[1878] c_ldd[1879] c_ldd[1880] c_ldd[1881] c_ldd[1882] c_ldd[1883] c_ldd[1884] c_ldd[1885] c_ldd[1886] c_ldd[1887] c_ldd[1888] c_ldd[1889] c_ldd[1890] c_ldd[1891] c_ldd[1892] c_ldd[1893] c_ldd[1894] c_ldd[1895] c_ldd[1896] c_ldd[1897] c_ldd[1898] c_ldd[1899] c_ldd[1900] c_ldd[1901] c_ldd[1902] c_ldd[1903] c_ldd[1904] c_ldd[1905] c_ldd[1906] c_ldd[1907] c_ldd[1908] c_ldd[1909] c_ldd[1910] c_ldd[1911] c_ldd[1912] c_ldd[1913] c_ldd[1914] c_ldd[1915] c_ldd[1916] c_ldd[1917] c_ldd[1918] c_ldd[1919] c_ldd[1920] c_ldd[1921] c_ldd[1922] c_ldd[1923] c_ldd[1924] c_ldd[1925] c_ldd[1926] c_ldd[1927] c_ldd[1928] c_ldd[1929] c_ldd[1930] c_ldd[1931] c_ldd[1932] c_ldd[1933] c_ldd[1934] c_ldd[1935] c_ldd[1936] c_ldd[1937] c_ldd[1938] c_ldd[1939] c_ldd[1940] c_ldd[1941] c_ldd[1942] c_ldd[1943] c_ldd[1944] c_ldd[1945] c_ldd[1946] c_ldd[1947] c_ldd[1948] c_ldd[1949] c_ldd[1950] c_ldd[1951] c_ldd[1952] +0 49 +1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 0.0452344 0.640195 0.0454229 34.845 5086.16 0.455953 1697.02 0.15729 4.05609 0.161461 566.761 -4567.27 -21.3086 -1531.43 -7.13475 -25.2762 -7.05036 -516.319 2981.75 44.8896 996.65 15.6495 32.0326 15.2019 334.014 2654.81 17065.3 4.1942 10.6338 -10.2592 8.89987 -17.452 5.72368 35.6791 0.0153672 11.9124 0.0731912 7.18855 229.349 0.0205601 76.5232 0.1829 45.9989 213.472 0.995953 71.5781 1.18139 43.3592 160.651 2.41856 53.6976 1.72585 32.3831 617.742 2.06367 206.376 1.98387 124.429 303.515 0.130725 101.336 0.0439927 0.622621 0.044176 33.8885 4946.55 0.443437 1650.44 0.152973 3.94475 0.157029 551.203 -4441.89 -20.7237 -1489.39 -6.9389 -24.5823 -6.85683 -502.146 2899.9 43.6574 969.292 15.2199 31.1533 14.7846 324.845 2581.93 16596.9 4.50673 10.9356 -9.47393 9.54877 -18.1586 5.10538 40.0632 0.136767 13.4178 0.133502 8.13535 235.887 0.0958326 78.7369 0.17742 47.4151 177.044 1.95914 59.3807 1.50419 36.3874 179.853 1.55397 60.0841 2.18171 36.3246 650.409 0.307592 217.275 0.907229 130.862 356.147 1.21581 119.279 0.409523 1.18679 0.413083 40.1376 5088.22 2.06717 1698.4 0.702671 3.82705 0.692145 567.678 -3308.53 -36.6114 -1109.68 -11.6111 -28.1096 -12.1846 -374.403 3387.56 29.2693 1131.7 9.71345 41.0929 9.75169 378.914 3166.01 18641.1 4.3829 10.6351 -9.21362 9.2864 -17.6597 4.9651 38.9624 0.133009 13.0491 0.129834 7.91182 229.405 0.0931994 76.5735 0.172545 46.1123 172.18 1.90531 57.7492 1.46286 35.3876 174.911 1.51127 58.4332 2.12176 35.3265 632.538 0.299141 211.305 0.882302 127.267 346.361 1.1824 116.002 0.39827 1.15418 0.401733 39.0348 4948.42 2.01037 1651.74 0.683364 3.7219 0.673127 552.08 -3217.62 -35.6055 -1079.19 -11.292 -27.3372 -11.8498 -364.115 3294.48 28.4651 1100.6 9.44656 39.9638 9.48374 368.503 3079.02 18128.9 4.45432 10.9846 -9.68605 9.05207 -18.5817 5.63187 39.1442 0.0934148 13.0864 0.148189 7.92204 238.052 0.0706752 79.4665 0.296013 47.7977 185.097 1.1399 62.0234 0.87225 38.104 161.659 0.831017 54.0089 0.99937 32.5378 681.202 3.99333 227.232 2.884 136.688 343.996 0.820922 115.002 0.278226 1.30227 0.276356 38.556 5158.95 1.53164 1722.16 0.514437 6.41505 0.50335 575.741 -3537.13 -21.783 -1185.24 -7.41091 -16.6684 -7.21183 -399.197 2887.05 14.841 964.536 4.8496 17.8476 5.00775 322.977 3023.01 18384.2 4.3336 10.6869 -9.42356 8.80676 -18.0781 5.47925 38.0834 0.0908833 12.7317 0.144173 7.70735 231.601 0.0687599 77.3129 0.287991 46.5024 180.081 1.109 60.3425 0.848612 37.0714 157.278 0.808496 52.5452 0.972287 31.656 662.741 3.88511 221.074 2.80584 132.984 334.674 0.798675 111.885 0.270686 1.26698 0.268866 37.5111 5019.14 1.49013 1675.49 0.500496 6.2412 0.489709 560.138 -3441.27 -21.1926 -1153.12 -7.21007 -16.2166 -7.01639 -388.379 2808.81 14.4388 938.396 4.71817 17.3639 4.87204 314.224 2941.09 17886 4.34624 10.911 -10.2933 9.55694 -18.4598 5.79779 37.2527 0.0546847 12.5084 0.0864543 7.57785 234.778 0.143439 78.4261 0.182927 47.227 208.95 0.898015 70.3346 1.21582 42.7395 180.123 2.39002 60.2395 1.98934 36.401 672.022 0.388688 224.63 1.22807 135.558 319.303 0.468717 107.213 0.155655 0.741021 0.162707 36.263 5051.87 3.08646 1687.54 1.08034 3.93615 1.06058 564.923 -4241.6 -18.2293 -1427.76 -6.49291 -24.6807 -6.14031 -485.05 3394.83 45.0455 1135.35 15.0371 37.4937 15.1781 380.982 2736.83 17248.3 4.22502 10.6066 -10.0062 9.29038 -17.9449 5.63608 36.2137 0.0531595 12.1595 0.0840429 7.36649 228.23 0.139438 76.2387 0.177824 45.9097 203.122 0.872968 68.3728 1.18191 41.5474 175.099 2.32336 58.5593 1.93385 35.3858 653.278 0.377846 218.365 1.19382 131.777 310.397 0.455644 104.222 0.151313 0.720353 0.158169 35.2515 4910.96 3.00038 1640.48 1.05021 3.82636 1.031 549.166 -4123.3 -17.7209 -1387.94 -6.31181 -23.9923 -5.96904 -471.521 3300.14 43.7891 1103.69 14.6177 36.4479 14.7548 370.356 2660.49 16767.2 4.40538 10.5898 -10.8079 9.96778 -17.2881 6.11061 38.2712 0.162506 12.8629 0.214595 7.86846 221.147 0.260034 73.9095 0.234692 44.4909 230.348 1.74814 76.9616 2.08091 46.5457 195.931 6.25936 66.9007 4.69967 41.2642 589.39 0.449804 197.909 0.84872 119.649 332.477 1.41175 111.745 0.50332 1.86426 0.524311 37.8644 4618.21 5.43028 1543.45 1.79042 4.90108 1.78573 517.153 -4909.42 -37.2582 -1640.29 -12.3309 -44.3505 -11.9858 -549.296 3851.3 123.037 1315.03 47.3641 92.3786 45.1867 459.935 2888.35 16690.1 4.28201 10.2932 -10.5052 9.68864 -16.804 5.93948 37.1994 0.157955 12.5027 0.208585 7.6481 214.954 0.252751 71.8396 0.22812 43.245 223.897 1.69919 74.8064 2.02264 45.2422 190.444 6.08407 65.0272 4.56806 40.1086 572.884 0.437208 192.367 0.824952 116.298 323.166 1.37222 108.615 0.489224 1.81206 0.509628 36.8041 4488.88 5.27821 1500.23 1.74028 4.76382 1.73572 502.67 -4771.93 -36.2148 -1594.35 -11.9856 -43.1085 -11.6501 -533.913 3743.44 119.591 1278.2 46.0376 89.7916 43.9212 447.055 2807.46 16222.7 4.50594 10.8915 -9.55195 9.65284 -17.7806 5.04756 40.0455 0.0507701 13.4174 0.20445 8.12717 233.967 0.0234821 78.1422 0.367235 47.0078 179.956 0.479218 60.5411 0.973057 37.463 183.778 2.29185 61.5429 1.86998 37.4124 623.555 0.944803 208.61 1.82189 125.797 355.895 0.451208 119.244 0.1559 1.817 0.147449 40.1525 5026.01 0.504434 1678.63 0.171232 7.88882 0.171573 561.717 -3390.32 -9.02832 -1140.58 -3.15841 -18.3321 -3.08051 -387.206 3498.89 43.6338 1171.7 14.7433 35.602 14.6093 394.149 3162.93 18479.5 4.38132 10.5902 -9.28777 9.38586 -17.2888 4.90796 38.9379 0.0493659 13.0463 0.198795 7.90239 227.496 0.0228326 75.9809 0.357078 45.7076 174.979 0.465963 58.8666 0.946144 36.4268 178.695 2.22846 59.8408 1.81826 36.3776 606.309 0.918671 202.84 1.7715 122.317 346.052 0.438728 115.946 0.151588 1.76674 0.143371 39.0419 4887 0.490483 1632.2 0.166496 7.67063 0.166828 546.181 -3296.55 -8.77862 -1109.03 -3.07105 -17.8251 -2.99531 -376.497 3402.12 42.427 1139.29 14.3355 34.6173 14.2053 383.248 3075.45 17968.4 4.48993 10.6274 -10.4336 9.72103 -16.8017 5.88229 39.7606 0.201311 13.3626 0.299864 8.1616 222.754 0.129822 74.4558 0.244233 44.8101 214.706 1.35096 71.8596 1.5182 43.9076 186.379 6.17036 63.2283 4.76521 38.8782 556.775 3.72796 186.489 2.70096 112.357 352.101 1.78271 118.333 0.623308 2.65545 0.653349 40.0878 4669.03 2.72112 1560.62 0.87729 5.11923 0.892669 523.099 -4418.27 -27.8003 -1478.75 -9.0183 -31.242 -9.25826 -496.97 3573.41 118.303 1212.26 43.6248 91.3624 42.7357 418.48 3118.03 17468.4 4.36557 10.333 -10.1446 9.45178 -16.3363 5.71936 38.6594 0.195735 12.9925 0.291558 7.93554 216.585 0.126226 72.3935 0.237468 43.569 208.759 1.31354 69.8692 1.47615 42.6915 181.217 5.99945 61.477 4.63322 37.8014 541.353 3.6247 181.324 2.62615 109.245 342.348 1.73333 115.055 0.606044 2.5819 0.635253 38.9775 4539.71 2.64575 1517.4 0.852991 4.97744 0.867944 508.61 -4295.9 -27.0303 -1437.79 -8.76852 -30.3766 -9.00183 -483.205 3474.44 115.026 1178.69 42.4165 88.8319 41.5521 406.889 3031.67 16984.6 4.36435 10.5657 -11.097 9.70071 -16.9706 6.33232 37.5651 0.181445 12.6505 0.232098 7.68793 220.163 0.20302 73.4941 0.222712 44.1619 242.862 1.85276 81.4947 1.64056 49.4398 185.589 5.81627 62.5969 3.98205 38.793 567.989 0.712967 189.89 0.901367 114.295 323.333 1.56174 108.886 0.585446 1.99773 0.585194 37.0504 4587.65 4.23042 1531.43 1.35376 4.64075 1.39319 511.965 -5315.11 -40.5482 -1783.54 -13.0846 -35.904 -12.7984 -602.52 3550.59 111.274 1197.57 42.3179 76.1825 40.3847 408.882 2783.01 16310.8 4.24291 10.2717 -10.7883 9.43077 -16.4984 6.15611 36.5198 0.176396 12.2985 0.225639 7.47401 214.037 0.197371 71.4491 0.216514 42.933 236.104 1.80121 79.227 1.5949 48.0641 180.425 5.65442 60.855 3.87125 37.7135 552.185 0.693128 184.606 0.876285 111.114 314.335 1.51828 105.856 0.569155 1.94214 0.568911 36.0194 4459.99 4.1127 1488.82 1.31609 4.51161 1.35442 497.719 -5167.21 -39.4199 -1733.91 -12.7205 -34.905 -12.4422 -585.754 3451.79 108.177 1164.25 41.1403 74.0627 39.261 397.504 2705.57 15856.9 4.18953 10.8855 -11.2192 9.15184 -17.8149 6.25476 34.6207 0.00843489 11.5528 0.0909255 6.96027 233.722 0.0304736 77.9326 0.265742 46.8415 248.274 0.623702 82.8497 0.916373 49.8288 165.205 2.3438 55.2091 2.34557 33.4253 625.997 0.910981 209.24 2.01355 126.169 286.093 0.0697028 95.4678 0.0232267 0.751374 0.0254634 31.8916 5018.25 0.654299 1673.29 0.217953 5.70575 0.218572 558.126 -5494.13 -13.8021 -1833.41 -4.57662 -20.2787 -4.49197 -612.483 2982.21 42.3092 996.61 14.3101 42.3411 13.9083 333.873 2364.16 15960.3 4.0741 10.5856 -10.9101 8.89971 -17.3241 6.08243 33.6669 0.00820251 11.2345 0.0884204 6.76851 227.283 0.029634 75.7855 0.25842 45.551 241.434 0.606519 80.5671 0.891127 48.456 160.653 2.27923 53.6881 2.28095 32.5044 608.751 0.885883 203.475 1.95807 122.693 278.211 0.0677825 92.8376 0.0225868 0.730674 0.0247619 31.013 4880 0.636273 1627.19 0.211949 5.54855 0.21255 542.75 -5342.76 -13.4219 -1782.9 -4.45053 -19.72 -4.36821 -595.609 2900.04 41.1436 969.152 13.9159 41.1746 13.5252 324.675 2299.03 15520.6 4.57356 10.7526 -9.62434 9.69339 -17.3237 5.25309 41.2578 0.118266 13.8678 0.190184 8.4135 228.044 0.180516 76.0652 0.214891 45.7199 182.7 1.22842 61.7222 1.30971 38.4243 185.331 3.22513 62.4404 2.35149 38.4129 591.943 0.0798249 197.474 0.901321 118.635 372.183 1.06687 125.101 0.353407 1.71563 0.369352 42.4078 4836.46 3.82845 1613.22 1.30313 4.5575 1.30106 538.448 -3468.21 -23.3193 -1171.68 -7.87895 -24.8624 -7.88383 -400.804 3543.39 61.6623 1193.82 21.9927 44.9589 21.3929 406.677 3357.44 18557.6 4.44736 10.4559 -9.35877 9.42591 -16.8457 5.10814 40.1193 0.115003 13.4852 0.184936 8.18134 221.752 0.175535 73.9663 0.208962 44.4583 177.659 1.19453 60.019 1.27357 37.3641 180.217 3.13614 60.7175 2.28661 37.353 575.61 0.0776223 192.025 0.876451 115.362 361.913 1.03743 121.649 0.343655 1.66829 0.359161 41.2376 4703.01 3.72281 1568.71 1.26718 4.43174 1.26516 523.591 -3372.51 -22.6758 -1139.35 -7.66154 -24.1764 -7.66629 -389.744 3445.62 59.9608 1160.88 21.3859 43.7183 20.8026 395.455 3264.79 18045.5 4.45001 10.6647 -10.3214 10.4179 -16.5376 4.96853 39.0457 0.209616 13.0697 0.314628 7.92922 224.259 0.00122903 74.9852 0.212134 45.0974 210.051 1.60376 70.198 1.64888 42.7542 213.999 3.54524 72.3963 2.94257 44.8223 539.256 0.533153 182.151 1.35647 110.275 342.598 1.83923 114.678 0.630492 2.76064 0.643968 38.5493 4715.73 0.0258441 1576.8 0.0084369 4.46077 0.0100225 528.842 -4274.75 -32.6382 -1428.6 -11.3958 -33.5564 -10.9202 -478.701 4395.84 72.8243 1487.12 28.0366 60.4446 26.4561 510.631 3006.06 17265.3 4.32428 10.3634 -10.0297 10.1235 -16.0703 4.82814 37.9424 0.203693 12.7005 0.305738 7.70517 217.922 0.0011943 72.8664 0.20614 43.8232 204.115 1.55844 68.2145 1.60229 41.5462 207.952 3.44506 70.3507 2.85942 43.5558 524.018 0.518088 177.004 1.31814 107.159 332.918 1.78727 111.437 0.612677 2.68263 0.625772 37.46 4582.49 0.0251139 1532.24 0.0081985 4.33473 0.00973933 513.899 -4153.97 -31.7159 -1388.24 -11.0738 -32.6082 -10.6116 -465.175 4271.63 70.7665 1445.1 27.2444 58.7367 25.7086 496.203 2921.12 16777.4 4.27948 10.95 -10.7222 8.68245 -18.3091 6.44809 36.1316 0.0234372 12.0796 0.0652203 7.31654 236.554 0.0649123 78.9837 0.147443 47.5933 226.817 0.704649 75.7309 1.21605 45.8433 148.727 1.44989 49.9423 1.41678 30.2789 661.359 0.386736 220.952 0.914192 133.334 305.059 0.19788 101.988 0.0672921 0.550654 0.0702479 34.198 5110.31 1.40231 1706.3 0.470246 3.18524 0.483568 570.692 -4798.07 -14.9061 -1602.01 -5.03752 -25.7242 -4.89161 -535.779 2547.64 24.836 855.492 8.69962 24.2689 8.10366 289.245 2575.61 16862.5 4.16351 10.6532 -10.4317 8.44716 -17.8129 6.27335 35.1525 0.0228021 11.7522 0.0634529 7.11827 230.143 0.0631532 76.8433 0.143448 46.3036 220.671 0.685554 73.6787 1.18309 44.601 144.697 1.4106 48.5889 1.37839 29.4584 643.437 0.376256 214.965 0.889419 129.721 296.792 0.192517 99.224 0.0654686 0.535732 0.0683443 33.2713 4971.82 1.36431 1660.06 0.457503 3.09892 0.470464 555.227 -4668.05 -14.5021 -1558.59 -4.90101 -25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5 +2 -0.43679 0.294102 -1.44465 -3.60627 -2.55203 2.63489 -7.72091 -0.886267 -2.59214 -0.467791 -1.58425 12.8473 0.0285327 4.05103 0.187059 2.30263 54.3339 -5.02402 17.6858 -1.53601 10.7939 -138.828 5.20241 -50.1022 1.86455 -32.8603 184.387 -1.89112 55.1367 -0.476081 30.7559 -102.573 -7.95559 -34.387 -2.82669 -4.26249 -2.70136 -11.5961 417.747 0.681588 134.313 0.194288 4.15498 0.234248 41.4511 -1530.6 89.5648 -503.002 30.1874 23.6899 30.1306 -163.411 -4010.5 88.4857 -1415.89 22.3616 20.6998 22.6519 -526.49 -1211.91 -2580.09 -0.419342 0.29912 -1.41619 -3.49501 -2.50352 2.56824 -7.46 -0.861668 -2.50461 -0.454718 -1.53083 12.7764 0.0278774 4.0339 0.182129 2.2961 53.0485 -4.88337 17.2694 -1.49147 10.5397 -134.771 5.06081 -48.6432 1.81565 -31.9072 180.088 -1.83786 53.8796 -0.461513 30.0664 -99.3179 -7.73479 -33.2962 -2.74826 -4.14341 -2.62639 -11.2285 412.344 0.66563 132.651 0.189911 4.04533 0.228763 40.9905 -1492.37 87.0556 -490.465 29.3412 22.9956 29.2864 -159.354 -3895.46 86.0816 -1375.35 21.7569 20.178 22.0398 -511.457 -1174.7 -2486.58 -0.210962 -0.0446165 -1.25724 -0.537237 -0.0965562 1.21588 -3.75775 -0.115083 -1.32256 -0.148512 -0.829083 -1.85787 -0.149309 -1.05246 -0.114255 -0.921303 50.4038 -2.33365 17.0465 -1.63879 9.974 -20.4161 3.90172 -7.02922 1.72445 -4.14278 6.53645 -0.636478 1.8116 -0.320902 0.7701 -50.2284 -1.11488 -17.4144 -0.335279 -1.45134 -0.366766 -6.21309 -58.3771 -3.15564 -28.5749 -1.17108 -2.42264 -1.17061 -15.5574 -1515.24 41.704 -510.304 15.5642 28.4296 14.3141 -173.652 -582.159 69.2485 -199.108 25.3202 29.1296 23.815 -69.6883 -596.868 -1805.34 -0.20443 -0.0417733 -1.2239 -0.520884 -0.0964478 1.18302 -3.64746 -0.111859 -1.28384 -0.144347 -0.804849 -1.7726 -0.145136 -1.012 -0.111048 -0.888966 49.0366 -2.26862 16.5839 -1.59307 9.70364 -19.8223 3.79421 -6.82495 1.67715 -4.02211 6.44156 -0.618538 1.79022 -0.311804 0.766112 -48.7813 -1.08367 -16.9132 -0.32588 -1.41068 -0.35649 -6.03461 -56.0491 -3.06745 -27.5455 -1.13837 -2.35465 -1.13792 -15.0466 -1473.83 40.5412 -496.357 15.1305 27.6358 13.9151 -168.905 -565.488 67.3413 -193.409 24.6227 28.3316 23.1592 -67.695 -579.832 -1752.59 -0.33297 0.0787962 -2.00977 -2.77752 0.56785 2.6158 -6.01575 -0.562069 -1.9827 -0.219152 -1.17849 3.56849 -0.298193 1.10088 -0.116759 0.630185 71.325 -6.33632 23.3619 -3.19652 14.8052 -106.613 -2.67577 -36.3385 -0.410349 -22.1671 -40.5096 0.20463 -13.3056 0.199842 -7.95618 -81.7829 -5.22751 -27.0659 -1.69834 -2.08723 -1.70877 -8.89652 117.309 -6.42114 37.1986 -2.07031 -2.49738 -2.15649 11.1399 -1896.43 101.25 -625.326 31.998 49.7785 33.1592 -204.15 -3071.74 -62.1853 -1040.4 -25.5248 -19.8898 -19.5741 -357.698 -989.101 -2492.71 -0.317416 0.0920212 -1.96756 -2.68804 0.526643 2.5512 -5.79288 -0.546462 -1.90901 -0.212961 -1.13446 3.80286 -0.289951 1.18149 -0.113393 0.679535 69.6025 -6.15953 22.7992 -3.10688 14.4474 -103.441 -2.59999 -35.259 -0.396064 -21.5093 -38.4764 0.201755 -12.6327 0.196153 -7.55271 -79.0182 -5.08242 -26.1495 -1.6512 -2.02836 -1.66133 -8.59434 121.266 -6.24364 38.5709 -2.01307 -2.42534 -2.09687 11.6326 -1848.65 98.4184 -609.587 31.1011 48.3773 32.2311 -199.023 -2982.87 -60.4353 -1010.32 -24.8098 -19.2878 -19.022 -347.37 -957.272 -2397.35 0.301495 -0.0934674 1.50161 1.3183 0.348895 -1.5352 5.01346 0.129228 1.57567 0.241187 0.959415 -4.1573 0.0411114 -1.66666 0.0721863 -1.15088 -65.3205 1.73023 -22.694 1.87145 -13.1325 47.7089 4.35446 17.8508 1.64556 11.56 -24.3502 0.0194541 -7.24338 0.354904 -5.49434 62.7032 1.09039 20.1137 0.360185 2.07892 0.365971 6.18642 -135.474 0.877236 -51.209 0.303279 1.49282 0.271387 -21.1511 2127.95 -35.8979 730.086 -12.3198 -38.3282 -12.2269 257.172 1296.75 82.1485 469.036 30.8481 32.858 28.2647 180.999 697.589 2013.5 0.288116 -0.103917 1.47336 1.27095 0.360121 -1.50001 4.83291 0.125641 1.5181 0.234404 0.924437 -4.32248 0.0399421 -1.71408 0.0698454 -1.1753 -63.8047 1.68185 -22.1637 1.81892 -12.828 46.1937 4.2329 17.2913 1.59878 11.2001 -24.3953 0.0183193 -7.28391 0.343901 -5.48829 60.6209 1.06013 19.4412 0.350189 2.02048 0.355817 5.97641 -137.749 0.852281 -51.8026 0.294665 1.44413 0.263642 -21.2379 2075.46 -34.8934 712.024 -11.9749 -37.2512 -11.885 250.775 1257.38 79.8562 454.883 29.9877 31.9265 27.4763 175.593 675.402 1938.46 0.034916 0.0309213 0.274304 -0.597614 0.184197 -0.0595113 0.600321 0.0210271 0.182622 0.0213135 0.0521094 1.37416 -0.0877531 0.379467 -0.133429 0.0288195 -11.3778 -0.402742 -3.93329 -0.992581 -2.23445 -21.5467 -1.44794 -7.17952 -0.849698 -4.12277 -12.9312 -2.33839 -4.38374 -1.81035 -2.88131 7.6869 0.179984 2.41496 0.0641052 0.186602 0.0571973 0.702503 44.8914 -1.89128 13.2738 -0.660475 -2.8656 -0.6577 3.26645 354.732 8.93067 121.404 3.09196 21.3065 3.02042 42.4902 -583.153 -29.0605 -194.513 -10.405 -17.4243 -10.224 -64.8773 87.3391 381.613 0.0354129 0.0337626 0.263215 -0.578121 0.173085 -0.0558915 0.596223 0.0204553 0.181743 0.0207539 0.0531734 1.41602 -0.0853371 0.395605 -0.129703 0.0439905 -10.9914 -0.391341 -3.80048 -0.964924 -2.15807 -20.8995 -1.40735 -6.96381 -0.825774 -3.99836 -12.3619 -2.27348 -4.19179 -1.75997 -2.75904 7.58122 0.175089 2.38383 0.0623607 0.181696 0.0556426 0.694978 45.3757 -1.83921 13.4821 -0.642292 -2.78557 -0.639592 3.36806 343.454 8.67833 117.555 3.00468 20.7131 2.93513 41.1496 -566.139 -28.2476 -188.837 -10.1141 -16.9351 -9.93821 -62.9836 85.8376 376.897 -0.124441 -0.121522 -0.809294 0.515218 0.265417 0.38049 -2.2342 -0.0523101 -0.836868 -0.000463987 -0.586976 -5.37057 -0.130027 -2.08633 -0.076522 -1.58032 30.1514 0.340757 9.90226 0.680475 5.41773 19.3109 -0.215059 6.79746 -0.446555 3.85835 -19.3664 -0.795436 -6.46424 -0.662301 -4.37023 -29.8884 -0.499248 -10.7977 -0.180659 -0.0375383 -0.178281 -4.16627 -175.15 -2.82886 -64.7985 -0.999769 -1.69523 -0.982387 -25.8377 -844.286 -9.47552 -279.239 -4.39218 -15.1024 -3.57441 -91.2701 544.666 -2.48728 188.48 -1.18647 -6.216 -0.934606 67.4784 -354.835 -1474.08 -0.125844 -0.129885 -0.776919 0.490843 0.277555 0.364572 -2.21568 -0.0510191 -0.828232 -0.000594098 -0.579553 -5.47543 -0.126557 -2.11326 -0.0746093 -1.58763 29.1335 0.329298 9.56663 0.660168 5.22993 18.5878 -0.210812 6.5464 -0.43662 3.71346 -19.5302 -0.77391 -6.51913 -0.645074 -4.39018 -29.4483 -0.486832 -10.6287 -0.176134 -0.0377768 -0.173824 -4.09474 -175.782 -2.75334 -64.8355 -0.973051 -1.65275 -0.956135 -25.7352 -817.547 -9.17598 -270.379 -4.25907 -14.6573 -3.46315 -88.3616 526.076 -2.45025 182.09 -1.16427 -6.08918 -0.919361 65.2189 -348.473 -1453.52 -0.0345752 -0.0584342 -0.0676295 0.633323 -0.0598872 -0.582279 -0.628508 -0.0371772 -0.23122 -0.0761049 -0.136654 -2.65932 -0.0741427 -1.00168 -0.319296 -0.593938 2.4863 0.367746 0.89907 0.316942 0.401461 22.5348 0.847496 7.39651 0.482289 4.50498 4.0286 -4.55915 1.72677 -3.72954 1.00049 -8.3764 -0.33352 -2.98578 -0.107284 -0.679605 -0.113667 -1.12381 -87.8192 -1.61574 -31.7851 -0.51493 -6.95715 -0.564709 -12.2925 -70.3277 -7.16798 -24.826 -2.37698 -6.16415 -2.65132 -9.25181 602.901 16.1657 199.063 5.50569 9.85232 5.43911 65.0372 -98.6842 -510.332 -0.0383122 -0.068377 -0.0556329 0.606661 -0.0387661 -0.572409 -0.65255 -0.0362678 -0.238686 -0.0741979 -0.141263 -2.83705 -0.0722075 -1.05792 -0.310953 -0.627997 2.22469 0.356583 0.809622 0.307437 0.350598 21.7545 0.823656 7.13939 0.46817 4.34875 3.20462 -4.43978 1.44153 -3.63149 0.82995 -8.51036 -0.325342 -3.02553 -0.104669 -0.662554 -0.110877 -1.13381 -90.8527 -1.57356 -32.7309 -0.501515 -6.77534 -0.549933 -12.5635 -64.7102 -6.95087 -22.9095 -2.30479 -5.97961 -2.5719 -8.5822 583.533 15.7121 192.656 5.35139 9.56659 5.28645 62.9358 -99.1819 -515.793 0.0956826 0.13497 0.537539 -1.06306 -0.978113 0.545066 1.66147 -0.0262051 0.447112 -0.00365541 0.235029 5.94227 -0.090095 1.64399 -0.020866 0.863322 -21.7045 -0.417464 -7.26077 -0.757911 -4.23493 -39.9689 0.987256 -13.4248 0.516258 -8.10446 71.5988 -1.86846 24.0012 -2.45982 13.7257 21.4524 -0.214024 6.25371 -0.0728054 -0.0145955 -0.0816243 1.4787 193.235 -1.89869 57.2117 -0.748181 -0.398052 -0.720591 14.2131 659.681 9.41592 221.138 3.39625 16.6601 3.42324 74.9571 -1128.99 13.6222 -378.664 5.84043 5.58087 4.22877 -127.701 245.685 1215.66 0.097899 0.143469 0.510977 -1.02266 -0.971581 0.53638 1.657 -0.0254127 0.4487 -0.00345628 0.236991 6.04041 -0.0874208 1.68629 -0.0200784 0.892325 -20.8643 -0.404811 -6.9792 -0.735405 -4.06877 -38.6516 0.962405 -12.9826 0.504094 -7.83749 70.3571 -1.81591 23.5843 -2.38983 13.4952 21.2129 -0.207528 6.19978 -0.0705998 -0.0133555 -0.0791647 1.47821 193.523 -1.84226 57.5128 -0.726099 -0.382526 -0.6993 14.4517 636.513 9.1328 213.365 3.29422 16.1677 3.32086 72.3212 -1093.69 13.2929 -366.826 5.69443 5.46735 4.12788 -123.711 241.908 1201.14 0.0429559 0.0272679 0.318574 -0.36175 0.257029 -0.23985 0.745125 0.0559735 0.302488 0.0969368 0.0805223 1.1318 -0.355452 0.348098 -0.296208 -0.0391351 -13.5869 0.164402 -4.37024 -0.632787 -2.55139 -14.2277 -2.57928 -5.46776 -1.68301 -3.38148 -17.5442 1.18866 -6.35993 1.04772 -4.65965 9.70447 0.499984 3.71386 0.21742 0.860245 0.213063 1.58022 35.3791 -7.4091 11.1942 -2.54609 -6.17325 -2.51045 3.31684 434.446 -2.40448 141.545 -0.805872 14.7953 -0.633241 45.0304 -419.56 -55.1686 -155.244 -19.9984 -36.4376 -20.5677 -63.2152 112.378 409.833 0.0414751 0.0258363 0.310334 -0.352248 0.250921 -0.233519 0.721845 0.0543958 0.293206 0.0942086 0.0777711 1.08615 -0.345514 0.333688 -0.287928 -0.0408451 -13.2209 0.159688 -4.25271 -0.615197 -2.48288 -13.8416 -2.50745 -5.31886 -1.63618 -3.28939 -17.09 1.15534 -6.1943 1.01833 -4.5367 9.41173 0.485893 3.6028 0.211299 0.836037 0.207063 1.53358 34.0971 -7.20195 10.7834 -2.4749 -6.00068 -2.44026 3.19133 422.589 -2.33479 137.684 -0.782527 14.3838 -0.614752 43.804 -408.053 -53.6314 -150.979 -19.4414 -35.423 -19.9946 -61.4739 109.048 397.303 -0.401262 0.417588 -1.18416 -1.72206 -1.24865 1.0756 -7.11579 -0.249799 -2.64573 -0.227697 -1.75316 18.0371 0.0780725 5.76475 0.107668 3.2454 44.6923 -1.71209 13.7618 -1.23431 6.78133 -65.496 0.792277 -22.7336 -1.4762 -14.8453 87.8353 0.00955666 30.479 -0.0994257 18.9041 -94.7867 -2.26002 -34.0832 -0.8319 -2.18467 -0.808778 -13.0215 582.235 1.69668 188.886 0.57303 2.61859 0.493191 59.6061 -1263.68 31.1324 -401.135 10.1253 20.9738 9.60092 -120.853 -1869.72 7.31762 -641.366 6.51292 -34.4417 3.17182 -225.364 -1122.76 -1851.45 -0.386512 0.414864 -1.15915 -1.66661 -1.22853 1.04994 -6.88653 -0.242848 -2.56169 -0.221234 -1.69809 17.7279 0.0759322 5.66863 0.104987 3.19373 43.6021 -1.66435 13.4302 -1.19938 6.62413 -63.5356 0.772221 -22.055 -1.43386 -14.4044 85.9113 0.010058 29.805 -0.0951994 18.4832 -91.8767 -2.19715 -33.0439 -0.808765 -2.12277 -0.78629 -12.6288 570.204 1.65016 185.022 0.55732 2.55256 0.47969 58.4127 -1231.48 30.264 -390.965 9.84272 20.3789 9.33288 -117.824 -1815.17 7.15059 -622.678 6.34473 -33.4603 3.09593 -218.812 -1089.14 -1785.26 -0.0445975 -0.0764058 -0.0872557 0.801237 -0.0517859 -0.728486 -0.808711 -0.0732612 -0.30458 -0.13042 -0.168232 -3.30857 0.00110162 -1.25293 -0.188357 -0.739139 3.48938 0.709099 1.17918 0.764204 0.443978 30.6356 0.908019 9.99855 0.308988 6.0451 3.16828 -5.88891 1.62107 -5.19239 0.957261 -10.8258 -0.667317 -3.92866 -0.210421 -1.18257 -0.253391 -1.52892 -105.13 0.00223723 -38.2218 -0.0185533 -3.98727 -0.0478096 -14.9039 -106.661 -14.8113 -35.9313 -4.89894 -15.9724 -4.62256 -12.1431 880.208 27.1041 291.044 7.36589 13.4112 7.77707 95.7848 -128.316 -623.035 -0.0475593 -0.0842237 -0.0750859 0.769957 -0.0346459 -0.713807 -0.823478 -0.0714202 -0.308635 -0.127088 -0.171202 -3.42515 0.000949756 -1.28783 -0.183368 -0.760554 3.19203 0.688196 1.07935 0.741618 0.390637 29.6128 0.877101 9.66251 0.295975 5.84133 2.56007 -5.72929 1.40185 -5.0511 0.825719 -10.855 -0.6505 -3.93046 -0.205176 -1.1523 -0.246983 -1.52405 -106.583 -0.000368353 -38.622 -0.0188595 -3.88162 -0.0473198 -14.9801 -99.5768 -14.3751 -33.5538 -4.75482 -15.5008 -4.48587 -11.3422 852.488 26.2428 281.85 7.12109 12.9544 7.52172 92.7406 -127.677 -622.108 0.318197 -0.143252 1.47313 1.44087 0.543401 -1.53732 5.45401 0.22731 1.71351 0.216895 1.039 -6.1083 0.0669048 -2.31124 -0.024214 -1.60661 -64.6323 2.63748 -21.4459 2.1782 -12.1037 55.0153 5.83982 17.6569 2.82014 11.023 -36.7309 0.0752679 -12.7071 -0.0930102 -8.47235 70.3146 2.06939 22.6189 0.705531 2.01127 0.667594 6.93845 -192.363 1.33411 -69.8857 0.468094 -0.570393 0.45715 -27.2202 2123.41 -52.3139 707.234 -16.2731 -42.8817 -16.3399 234.19 1577.67 128.182 514.928 45.3302 65.2212 41.7994 163.079 806.372 1905.36 0.303937 -0.152353 1.44588 1.38876 0.549301 -1.50239 5.25572 0.22076 1.65016 0.210573 1.00056 -6.21104 0.0647917 -2.33796 -0.023816 -1.61661 -63.1346 2.5618 -20.9501 2.11555 -11.8281 53.2545 5.67012 17.088 2.73674 10.6683 -36.4124 0.0722904 -12.5887 -0.0915386 -8.37817 67.9575 2.00988 21.8546 0.685174 1.95283 0.648293 6.69949 -192.693 1.29175 -69.838 0.453392 -0.560269 0.442704 -27.0969 2070.91 -50.8079 689.764 -15.804 -41.644 -15.8694 228.419 1529.37 124.478 499.116 44.0164 63.312 40.5863 158.035 780.487 1832.13 0.00646201 0.0169751 -0.0256967 -0.132485 0.764814 -0.358866 0.110978 0.00015547 0.0370684 0.0178626 0.0170105 0.757152 -0.0803511 0.250418 0.00956893 0.122346 1.16726 -0.475919 0.355608 -0.828932 0.254012 -4.76318 0.750434 -1.61764 -0.366738 -1.09072 -53.6741 -0.0415587 -17.7639 0.0983503 -10.7822 1.39288 0.00140067 0.465093 0.00130487 0.148859 0.00127559 0.156248 24.6881 -1.72412 8.18806 -0.578808 0.215041 -0.578016 2.70663 -39.0777 10.4985 -12.2899 3.54655 18.2948 3.39288 -3.63425 -128.794 12.9391 -43.5078 4.55016 -7.22802 4.34147 -14.8716 15.4421 104.791 0.00728127 0.0190986 -0.0276594 -0.126656 0.739503 -0.34749 0.116161 0.000153195 0.0387973 0.0173921 0.0181987 0.791928 -0.0781301 0.26207 0.00936856 0.130126 1.1942 -0.462659 0.365532 -0.805876 0.258876 -4.59263 0.730317 -1.55993 -0.356076 -1.05271 -52.0463 -0.0401969 -17.2247 0.09612 -10.4551 1.42261 0.00137867 0.475005 0.00127445 0.144937 0.0012465 0.159535 25.2025 -1.67646 8.36079 -0.56281 0.210475 -0.562039 2.76492 -39.3089 10.206 -12.3877 3.44775 17.786 3.29834 -3.67993 -124.536 12.5927 -42.0719 4.42821 -7.01881 4.22517 -14.3824 15.5794 105.704 -0.216082 0.0118242 -1.14246 -0.726312 -0.59521 1.30419 -3.8979 0.0487107 -1.48899 -0.00382783 -0.954809 0.504926 -0.112532 -0.0682716 -0.205393 -0.178117 43.3774 0.928417 12.7058 0.689063 6.25402 -27.7704 4.70173 -11.3365 3.08123 -7.58972 40.6848 0.134289 13.3999 0.163674 7.87096 -52.7413 0.389026 -19.3407 0.209469 -0.115562 0.15499 -7.67108 16.0989 -2.38236 0.34999 -0.90457 -4.35097 -0.916962 -3.20401 -1235.18 -20.3927 -380.297 -5.41931 -16.0322 -5.29744 -106.67 -796.4 85.2745 -306.18 27.4445 55.5428 29.5158 -130.353 -634.35 -1711.9 -0.209986 0.0118124 -1.11121 -0.705987 -0.579293 1.26836 -3.78914 0.04737 -1.4475 -0.00371664 -0.928216 0.497663 -0.109421 -0.0641631 -0.199719 -0.171865 42.1859 0.902835 12.357 0.670087 6.08257 -26.9987 4.57209 -11.0219 2.99627 -7.37917 39.5795 0.130586 13.0359 0.159184 7.65725 -51.2751 0.378323 -18.8034 0.203699 -0.112323 0.150725 -7.45817 15.7961 -2.31651 0.387515 -0.879572 -4.23078 -0.891622 -3.09985 -1201.2 -19.8307 -369.838 -5.27 -15.5906 -5.1515 -103.739 -774.321 82.9233 -297.697 26.6879 54.0115 28.702 -126.744 -616.748 -1664.12 -0.0081527 -0.0192818 0.0719481 0.21424 -1.44672 0.632283 -0.148975 -0.0362647 -0.0647476 -0.0579504 -0.0486523 -0.844847 -0.0117724 -0.356722 -0.123508 -0.262875 -2.96022 0.416275 -1.08416 0.460348 -0.708591 8.76922 -0.462143 2.97511 -0.703006 2.00618 94.2672 -0.401099 29.8071 -0.624684 17.4033 -1.98664 -0.321845 -0.79556 -0.111262 -0.513949 -0.118499 -0.353754 -27.005 -0.247601 -10.5906 -0.078216 -2.60588 -0.0980793 -4.58074 90.6888 -8.2392 32.2384 -2.54476 -9.12959 -2.85964 12.1433 269.866 -8.0065 91.4701 -3.26602 -13.2069 -3.38302 31.4739 -23.3934 -133.529 -0.00924973 -0.0219182 0.0729939 0.205079 -1.40091 0.612935 -0.156413 -0.0353025 -0.0668167 -0.0564068 -0.0496428 -0.88787 -0.0114401 -0.36901 -0.120082 -0.2689 -2.93923 0.404035 -1.07446 0.446849 -0.701322 8.4576 -0.450143 2.86945 -0.684019 1.93612 91.4428 -0.389925 28.9105 -0.607437 16.8786 -2.0327 -0.313299 -0.807288 -0.108307 -0.500251 -0.115342 -0.355257 -27.6486 -0.240612 -10.7617 -0.0760085 -2.53358 -0.0953109 -4.60906 89.4014 -7.99666 31.7536 -2.46945 -8.86162 -2.77558 11.943 260.929 -7.802 88.4419 -3.1821 -12.8517 -3.29532 30.4323 -23.6291 -134.906 0.141449 0.144423 0.950004 -0.60024 -1.02537 -0.0864473 2.40273 -0.0374269 0.778844 -0.0246951 0.43809 6.33317 0.0363936 1.86709 0.0506155 0.884763 -40.1033 -1.46089 -13.1408 -1.6443 -7.40001 -20.5052 2.0612 -7.09074 1.41157 -4.78043 74.3375 -0.203119 25.1695 -0.515079 14.8247 30.4894 -0.309377 9.98692 -0.109079 -0.190083 -0.115073 3.20947 206.231 0.805266 63.5121 0.213262 1.13672 0.218953 17.626 1271.57 32.2183 419.288 10.5865 37.0525 10.7641 136.687 -526.366 33.6003 -180.267 11.2673 22.5114 11.1299 -63.0597 343.568 1579.44 0.140941 0.149019 0.915927 -0.577226 -1.01181 -0.0790935 2.3657 -0.0363945 0.767126 -0.0239752 0.431905 6.34539 0.0354579 1.87787 0.0493585 0.897775 -38.8402 -1.42075 -12.7259 -1.5988 -7.16385 -19.8339 2.00647 -6.85977 1.37442 -4.62735 72.837 -0.197314 24.6592 -0.500411 14.5266 29.9003 -0.300839 9.79555 -0.106071 -0.184504 -0.1119 3.14908 204.614 0.784534 63.1171 0.207849 1.10839 0.213395 17.5919 1233.38 31.3336 406.681 10.2957 36.0284 10.4686 132.567 -510.122 32.7091 -174.717 10.9687 21.9203 10.8346 -61.1261 336.259 1549.75 +3 -0.331058 0.918895 -0.165912 -4.5061 -5.2656 2.77854 -5.7899 -0.285951 -2.02252 -0.409406 -1.27216 40.168 0.0972681 13.2286 0.058704 8.11161 6.58793 -4.46259 0.55427 -4.85545 -0.21901 -173.232 -10.1692 -59.3316 -4.05683 -35.7706 380.948 2.40631 121.107 3.0889 71.4243 -76.6432 -2.60789 -26.392 -0.814947 -3.71514 -0.887841 -9.3591 1306.42 2.30521 432.191 0.758032 1.62784 0.767301 141.869 -188.841 83.1493 -32.2369 32.4293 90.4696 26.9412 10.4991 -5002.08 -210.522 -1704.61 -68.068 -97.1156 -73.4541 -595.123 -903.917 494.364 -0.304029 0.937116 -0.199206 -4.34285 -5.19301 2.722 -5.47146 -0.277603 -1.91367 -0.397572 -1.2049 40.0006 0.095022 13.1776 0.0578558 8.07692 7.11689 -4.33284 0.777 -4.71429 -0.068013 -167.702 -9.88194 -57.4414 -3.93633 -34.6304 373.056 2.34342 118.642 3.00838 69.9817 -73.1214 -2.53187 -25.1935 -0.791093 -3.60786 -0.861973 -8.94319 1290.69 2.25106 427.048 0.740378 1.59958 0.749373 140.221 -196.969 80.7309 -35.8143 31.4911 87.8385 26.1561 8.7065 -4849.59 -204.585 -1652.7 -66.1478 -94.2708 -71.3834 -577.035 -866.499 554.708 -0.178291 -0.0382483 -1.05089 -0.409064 -0.424813 1.19067 -3.1767 0.078729 -1.08471 0.0162633 -0.620757 -1.59797 -0.162008 -0.285261 -0.168035 -0.165146 42.1267 -0.553174 14.1442 -0.629046 8.20465 -15.5483 -1.0914 -4.01342 -1.19499 -1.90043 28.5894 -0.842713 9.63845 -0.406067 5.97494 -42.4659 0.626425 -14.4258 0.293824 0.0370841 0.228726 -5.01408 -50.2666 -3.41996 -11.5694 -1.20294 -3.54969 -1.08841 -0.470825 -1266.37 6.85606 -424.426 3.56587 8.91981 2.58217 -143.142 -443.382 -24.5143 -126.169 -5.46166 -25.5091 -6.85303 -26.6222 -504.649 -1528.76 -0.172972 -0.0363063 -1.02259 -0.396922 -0.414441 1.15811 -3.08527 0.0765633 -1.05351 0.0158377 -0.60286 -1.53514 -0.157498 -0.271164 -0.163354 -0.156843 40.9752 -0.537664 13.7575 -0.611453 7.98054 -15.1019 -1.06075 -3.897 -1.16156 -1.84456 27.8439 -0.819183 9.38698 -0.394696 5.81876 -41.2584 0.60921 -14.0158 0.28573 0.036282 0.22244 -4.87163 -48.4834 -3.32474 -11.1185 -1.16945 -3.4508 -1.0581 -0.414256 -1231.58 6.66253 -412.768 3.46584 8.66949 2.50944 -139.21 -430.797 -23.8271 -122.572 -5.30756 -24.7962 -6.66037 -25.8506 -490.388 -1484.89 0.0374422 -0.00495189 0.237459 -0.0223022 0.31228 -0.305224 0.681302 0.0853898 0.172755 -0.0172157 0.0869358 -0.205282 0.110258 -0.185749 -0.182356 -0.0988766 -8.40815 0.767806 -3.10186 0.360238 -2.02111 -0.850451 1.17287 -0.293347 0.559124 -0.002351 -22.5127 0.764986 -7.84573 0.172399 -4.65497 9.28422 0.789435 2.60248 0.277468 -0.14514 0.240381 0.539647 -6.55322 2.37833 -4.71623 0.804776 -3.9358 0.754442 -3.26359 223.392 -12.3082 79.8228 -3.71 -5.57617 -3.8454 30.1748 -24.4494 22.4527 -8.348 7.9861 10.649 7.34942 -3.0929 112.419 300.958 0.036744 -0.00404791 0.230349 -0.0210089 0.302474 -0.296557 0.665648 0.0830733 0.169021 -0.0167354 0.0851575 -0.183091 0.107255 -0.175147 -0.177372 -0.0928508 -8.16753 0.747049 -3.01349 0.35053 -1.96364 -0.814087 1.14101 -0.280943 0.544021 0.000363706 -21.852 0.744247 -7.61615 0.167783 -4.51864 9.05754 0.768017 2.54036 0.269937 -0.141083 0.233863 0.527893 -6.01646 2.31355 -4.46816 0.782854 -3.82822 0.733895 -3.13469 217.098 -11.9758 77.5785 -3.60995 -5.42616 -3.74164 29.3292 -23.5294 21.8427 -8.03566 7.76911 10.3614 7.14979 -2.98014 109.594 294.113 -0.223055 0.0633606 -1.07742 -0.876097 -0.846136 1.36446 -3.71162 -0.089124 -1.27146 -0.149316 -0.848119 2.81037 0.0235105 0.721024 -0.0172274 0.225792 46.8546 -1.84333 16.0027 -1.42456 9.12996 -31.7099 -2.59335 -12.3098 -0.571661 -8.49047 58.3989 -0.553183 18.8578 0.218697 11.5233 -46.4317 -0.752589 -15.7706 -0.256204 -1.29495 -0.257772 -5.45419 91.5007 0.50896 25.8771 0.167794 -0.331098 0.165699 5.53244 -1526.24 38.8197 -517.657 13.4244 29.2765 13.0904 -178.596 -861.931 -49.145 -319.832 -19.8304 -12.3728 -17.1787 -128.357 -516.623 -1510.46 -0.21375 0.0697263 -1.05591 -0.845086 -0.835784 1.33128 -3.58293 -0.0866517 -1.2276 -0.145116 -0.819424 2.90714 0.0228842 0.759295 -0.0165342 0.254545 45.7403 -1.79208 15.6208 -1.3847 8.9141 -30.7112 -2.52091 -11.9285 -0.555027 -8.23069 57.2346 -0.537554 18.4873 0.213423 11.2961 -44.9313 -0.731713 -15.2623 -0.249099 -1.25855 -0.250625 -5.27924 92.7206 0.495397 26.4127 0.163322 -0.317283 0.161291 5.7972 -1488.01 37.7401 -504.672 13.051 28.4567 12.7264 -174.103 -835.907 -47.773 -310.253 -19.2775 -12.0158 -16.6993 -124.559 -500.539 -1456.66 0.0441428 0.0356737 0.383491 0.230128 -0.503617 -0.341752 0.746961 0.109105 0.256312 -0.0530602 0.186825 1.51268 0.114762 0.550037 -0.22328 0.450877 -15.9836 0.967994 -5.38333 -0.445192 -3.28242 8.28976 -6.33791 3.07707 -4.17096 2.11798 35.5823 -1.9289 12.46 -3.15509 7.97047 9.51406 0.929492 3.23538 0.304418 -0.444889 0.312 1.11979 48.656 2.4766 17.2118 0.849042 -4.80289 0.880554 6.40346 499.131 -19.3649 167.859 -7.6753 10.1852 -6.78389 56.9095 224.292 -113.281 80.497 -36.7726 -74.4878 -36.5808 30.6404 107.814 455.039 0.0419885 0.0323048 0.37527 0.221811 -0.485871 -0.333657 0.718439 0.106106 0.2466 -0.0516201 0.180081 1.41962 0.111607 0.517742 -0.217192 0.428164 -15.5928 0.941198 -5.25164 -0.433237 -3.20206 8.0261 -6.16448 2.98054 -4.05686 2.05256 34.4667 -1.87641 12.0716 -3.06893 7.72372 9.18469 0.903948 3.1238 0.296051 -0.432817 0.303425 1.08143 46.2088 2.40852 16.3685 0.825702 -4.67193 0.856347 6.10382 486.427 -18.8287 163.586 -7.46305 9.91115 -6.59612 55.4602 217.483 -110.182 78.0696 -35.7666 -72.4501 -35.5799 29.7263 104.274 438.818 0.130035 0.126748 0.851631 -0.521555 -0.411074 -0.335383 2.3341 -0.0213128 0.774972 -0.0689351 0.483314 5.59859 0.0533261 1.84889 -0.0791137 1.13731 -31.7318 -1.2014 -10.614 -1.19729 -5.73229 -19.5477 1.50363 -6.33656 0.710398 -3.81476 29.8078 0.812774 9.69808 0.29093 5.94765 31.2224 -0.15371 10.3968 -0.0282994 -0.577908 -0.0599152 3.46549 182.555 1.17538 60.5067 0.433505 -1.66006 0.360972 20.0111 888.57 25.7221 297.488 8.08168 24.8856 8.63728 99.761 -551.338 26.7386 -180.537 8.31071 11.1587 8.43439 -58.0497 370.658 1538.78 0.131381 0.1352 0.817892 -0.496804 -0.419596 -0.320596 2.31368 -0.0205779 0.768322 -0.0668953 0.478912 5.70219 0.0519655 1.88402 -0.0767463 1.1578 -30.6667 -1.16626 -10.2576 -1.16275 -5.53507 -18.8143 1.46401 -6.09688 0.69326 -3.6703 29.6986 0.790777 9.66873 0.283926 5.92704 30.7532 -0.14816 10.2413 -0.0270749 -0.560733 -0.0578181 3.41408 183.092 1.14534 60.6977 0.422361 -1.61027 0.351809 20.0808 860.544 24.9754 288.103 7.84695 24.1712 8.38666 96.6113 -532.492 26.0359 -174.342 8.09296 10.8969 8.21328 -56.0412 363.929 1516.84 -0.00861166 -0.0146946 -0.0218065 0.159451 0.0418112 -0.155889 -0.156435 0.0577781 -0.0556282 0.0507261 -0.0304758 -0.667786 0.137195 -0.236846 0.111711 -0.129792 0.809419 -0.843931 0.328738 -0.826248 0.160402 5.67426 0.0752842 1.84557 0.0454928 1.1915 -3.15394 -6.15041 -0.93555 -3.75338 -0.605353 -2.08441 0.506056 -0.72611 0.182043 0.44309 0.169503 -0.263658 -22.0425 2.97098 -7.66 1.03974 2.41153 0.965156 -2.76753 -22.9721 16.081 -8.79668 5.45893 15.7539 5.49503 -3.69351 151.816 1.60398 49.8248 0.462554 1.12452 0.382098 16.0346 -24.5543 -127.426 -0.00951819 -0.0171075 -0.0187368 0.152814 0.0454334 -0.153105 -0.162213 0.0561884 -0.0574696 0.0493135 -0.0316772 -0.71061 0.133459 -0.250763 0.108608 -0.138506 0.740115 -0.821352 0.303956 -0.804079 0.146304 5.47911 0.0730313 1.78173 0.0440042 1.15089 -3.2428 -5.98475 -0.968348 -3.6524 -0.623928 -2.11596 0.492131 -0.735863 0.177039 0.430749 0.164839 -0.26638 -22.7654 2.89008 -7.89313 1.01143 2.34454 0.938872 -2.83987 -21.4444 15.6508 -8.25497 5.31288 15.3312 5.34796 -3.49126 146.963 1.55672 48.2277 0.448777 1.08947 0.370462 15.5174 -24.6625 -128.678 0.0861401 0.12434 0.429615 -1.01985 -0.205427 0.255043 1.49827 -0.0154902 0.509681 -0.0409871 0.314566 5.48717 -0.0492445 1.97558 -0.122391 1.28094 -17.3208 -0.302834 -6.31305 -0.0839646 -3.8006 -38.3385 -1.95455 -12.6198 -1.51433 -7.51205 15.3468 -1.34846 4.38447 -0.877333 1.68995 19.3556 -0.123209 6.55569 -0.0425493 -0.336195 -0.0409109 2.25416 178.572 -1.02266 62.7196 -0.368046 -2.58642 -0.341207 23.0252 526.177 6.89766 186.915 2.90759 2.72023 2.49125 70.1524 -1082.88 -41.6189 -358.348 -13.925 -32.5205 -14.657 -117.59 221.732 1106.84 0.0887092 0.133353 0.405857 -0.980476 -0.220814 0.254561 1.49909 -0.0149956 0.509774 -0.039745 0.314461 5.60269 -0.0477069 2.01019 -0.118768 1.29924 -16.5987 -0.29336 -6.05651 -0.0802318 -3.6457 -37.0632 -1.8973 -12.1989 -1.46982 -7.26089 15.6875 -1.31041 4.51914 -0.851458 1.79788 19.181 -0.119236 6.49549 -0.0411844 -0.32597 -0.0395837 2.23277 179.37 -0.990606 62.9006 -0.356545 -2.50977 -0.330477 23.0292 506.649 6.68442 180.068 2.81907 2.61613 2.41474 67.6408 -1048.8 -40.4065 -347.054 -13.5194 -31.5705 -14.2309 -113.875 218.678 1095.7 -0.0231454 -0.0133328 -0.175992 0.200813 -0.160172 0.148901 -0.401234 -0.10708 -0.188295 -0.18961 -0.0636383 -0.551589 0.134623 -0.239661 -0.134725 -0.111022 7.50735 0.0616426 2.42131 0.673957 1.37443 7.89921 1.84316 3.38558 1.07022 1.94293 10.9352 -0.135773 4.06781 -0.556136 2.71566 -5.22455 -0.937626 -2.22022 -0.32879 -1.65696 -0.375516 -1.0617 -17.2232 2.80464 -6.91131 0.824707 -2.81952 0.903909 -3.08391 -240.065 -1.92138 -78.3546 -1.1463 -15.0873 -0.70382 -25.0381 232.951 38.7116 93.0726 14.7433 22.8999 14.0843 42.1687 -60.4939 -216.209 -0.0222902 -0.0124618 -0.171572 0.195658 -0.156499 0.145018 -0.388199 -0.104073 -0.182418 -0.18429 -0.0614864 -0.52575 0.130866 -0.229476 -0.130941 -0.105822 7.30793 0.0599985 2.35712 0.655181 1.33812 7.6872 1.79184 3.29391 1.04047 1.89046 10.6567 -0.13195 3.96319 -0.540521 2.64523 -5.06261 -0.911302 -2.1528 -0.319559 -1.61047 -0.364975 -1.03019 -16.5239 2.72635 -6.64523 0.801696 -2.74033 0.87868 -2.97325 -233.573 -1.86933 -76.2374 -1.11478 -14.6669 -0.684673 -24.3628 226.608 37.6333 90.5279 14.3326 22.2629 13.692 41.0093 -58.6641 -209.37 -0.385231 0.398872 -1.13029 -1.63564 -1.29132 1.06419 -6.83209 -0.129123 -2.36207 -0.24572 -1.40346 17.2258 0.0928602 6.1555 -0.00992973 3.93484 42.6572 -0.37721 13.0427 -1.07913 6.6668 -62.2111 -1.16078 -21.1355 -2.71099 -13.619 90.8089 -1.70611 31.4945 -1.36611 20.0447 -91.0103 -1.18596 -31.1417 -0.448849 -2.33843 -0.427571 -10.927 556.013 2.01346 194.344 0.693611 0.0785972 0.654194 70.8072 -1206.12 6.03478 -381.12 0.932694 18.1543 0.950043 -113.542 -1775.96 -29.4767 -600.487 -5.8345 -57.6328 -8.91797 -205.571 -1078.04 -1785.19 -0.371201 0.396 -1.10619 -1.58317 -1.26893 1.03854 -6.61313 -0.125514 -2.28668 -0.238771 -1.35855 16.9246 0.0903095 6.0438 -0.00937995 3.86123 41.6122 -0.366418 12.7273 -1.04856 6.51048 -60.3528 -1.12696 -20.5048 -2.63461 -13.2143 88.7645 -1.65821 30.7798 -1.32696 19.5845 -88.2265 -1.15282 -30.191 -0.436318 -2.27239 -0.415635 -10.5947 544.4 1.95815 190.226 0.674556 0.0823339 0.636228 69.2696 -1175.3 5.8611 -371.433 0.904532 17.6385 0.921459 -110.692 -1724.22 -28.6288 -583.001 -5.66209 -56.0121 -8.66037 -199.59 -1045.86 -1721.97 -0.0024614 -0.00480341 -0.00257703 0.0983685 -0.358139 0.158839 -0.0451551 -0.0205521 -0.0273825 -0.0632147 -0.0393232 -0.210109 0.195809 -0.0848311 0.0482262 -0.0739296 0.0976311 0.336662 0.112732 0.850018 0.236413 3.76468 -1.72333 1.29252 -1.10966 0.794171 23.7142 -0.849771 7.49712 -0.541213 4.37659 -0.60672 -0.183047 -0.312002 -0.071432 -0.561359 -0.0754435 -0.17596 -6.69764 4.1029 -2.54475 1.33993 1.00833 1.37281 -1.07887 -2.92687 -6.93369 -2.627 -2.33146 -17.4984 -2.35968 -2.02672 108.199 -31.8485 37.0007 -11.0348 -20.3544 -11.478 12.8152 -7.20457 -37.0011 -0.00274094 -0.00549339 -0.00169763 0.0948911 -0.346918 0.153984 -0.0469837 -0.0199985 -0.0276589 -0.0614871 -0.0388661 -0.221541 0.190375 -0.0882477 0.0468715 -0.0753522 0.0782993 0.327232 0.104044 0.826357 0.226465 3.64597 -1.67607 1.25183 -1.0793 0.769164 23.0142 -0.826523 7.27503 -0.526432 4.24667 -0.617184 -0.178115 -0.312525 -0.0695018 -0.546016 -0.0734045 -0.174191 -6.87372 3.98905 -2.59513 1.30275 0.980002 1.33472 -1.0895 -2.50364 -6.73949 -2.43972 -2.26618 -17.0113 -2.2936 -1.93209 104.925 -30.9755 35.882 -10.7326 -19.7977 -11.1634 12.4278 -7.24649 -37.3291 -0.260461 0.111043 -1.17679 -1.09847 -0.884645 1.41481 -4.46645 -0.170002 -1.48551 -0.179437 -0.957151 4.72887 -0.0674258 1.43987 -0.0592201 0.818459 51.6203 -2.78486 17.0908 -2.0077 9.58219 -41.9455 -5.20959 -13.7214 -2.34035 -8.79425 59.4773 0.109873 19.654 0.433346 12.1591 -57.5916 -1.55574 -19.2344 -0.538113 -1.66276 -0.515037 -6.36244 148.86 -1.35858 46.8019 -0.463074 -1.18309 -0.445226 13.6364 -1695.81 56.6289 -563.992 18.9446 40.1152 18.4023 -186.254 -1202.9 -112.216 -397.569 -38.9248 -53.366 -36.4355 -129.319 -660.514 -1581.5 -0.249259 0.117526 -1.1541 -1.05912 -0.875405 1.38118 -4.30813 -0.165107 -1.43271 -0.174234 -0.923552 4.79676 -0.0653656 1.46639 -0.0573704 0.835696 50.4039 -2.70569 16.689 -1.95035 9.36035 -40.6102 -5.05936 -13.2829 -2.27162 -8.51439 58.3369 0.107461 19.2791 0.422105 11.9243 -55.6961 -1.51103 -18.6005 -0.522609 -1.61469 -0.500175 -6.15183 148.875 -1.31694 46.8871 -0.448962 -1.14597 -0.431575 13.7208 -1653.44 55.0164 -549.914 18.4056 38.9664 17.8786 -181.617 -1166.21 -108.993 -385.421 -37.8034 -51.812 -35.3851 -125.35 -639.613 -1522.72 0.0127452 0.0233792 0.0133557 -0.197525 0.0180879 0.20697 0.215449 0.0165873 0.0746713 0.0375666 0.0419069 1.03639 0.00083376 0.361754 0.131741 0.212099 -0.556644 -0.412381 -0.226368 -0.605167 -0.0829289 -7.10832 -0.801665 -2.32746 -0.818373 -1.44591 -1.18429 2.8728 -1.08916 1.98491 -0.833358 2.69045 0.137293 0.920736 0.0442554 0.312827 0.0490955 0.323066 33.7269 0.0193978 11.5933 0.00558861 2.84166 0.026231 4.09868 18.0959 9.14023 6.93742 3.12819 13.4133 2.95195 2.90807 -192.267 -15.3786 -63.3858 -5.0466 -15.6809 -4.85973 -20.6764 29.7532 172.311 0.0135412 0.0257155 0.00991597 -0.189577 0.0127119 0.202981 0.218993 0.0161326 0.0757772 0.0365565 0.0426581 1.07183 0.000819133 0.373125 0.128184 0.219081 -0.473331 -0.400849 -0.197447 -0.588244 -0.0670011 -6.86725 -0.778937 -2.24822 -0.795184 -1.39693 -0.98026 2.7939 -1.00186 1.93078 -0.775853 2.69466 0.133529 0.921509 0.0430425 0.304414 0.0477499 0.322897 34.1717 0.0190425 11.732 0.00549432 2.76493 0.0255681 4.13857 16.0931 8.88464 6.24431 3.04075 13.0382 2.86939 2.66025 -186.154 -14.9433 -61.3667 -4.90365 -15.2373 -4.72203 -20.0153 29.5808 171.934 0.297471 -0.0436914 1.69261 1.29191 -0.281036 -1.56372 5.35603 -0.198206 2.06694 -0.291977 1.41136 -1.91351 0.114768 -0.780803 -0.0350681 -0.60576 -64.3103 -1.60186 -19.0487 -1.60082 -9.41585 49.3519 -7.04194 18.5938 -4.54803 11.6481 19.0493 0.127967 6.00932 -0.152133 3.15433 72.4253 -1.71889 26.7494 -0.618596 -2.52277 -0.648291 10.7197 -61.5129 2.41748 -23.541 0.835532 -0.763462 0.748935 -9.85342 1831.67 34.5156 567.974 9.00212 34.7676 9.02546 162.819 1414.89 -126.435 514.294 -41.6294 -80.975 -44.2005 201.301 870.829 2248.5 0.286879 -0.0480903 1.65092 1.25121 -0.264252 -1.52331 5.18674 -0.192798 2.00268 -0.28402 1.36803 -1.97957 0.111507 -0.798904 -0.0342125 -0.612875 -62.631 -1.5583 -18.5553 -1.55733 -9.17606 47.8935 -6.84931 18.0482 -4.42376 11.3067 18.2151 0.124394 5.74058 -0.148404 3.00546 70.2329 -1.67202 25.9461 -0.601711 -2.45405 -0.630595 10.4018 -62.3364 2.34878 -23.7322 0.811797 -0.744771 0.727591 -9.86219 1782.94 33.5754 552.912 8.75783 33.8212 8.78053 158.535 1374 -122.978 499.481 -40.4921 -78.7641 -42.992 195.535 845.05 2176.79 0.00419721 0.00888626 -0.0228679 -0.0965404 0.513877 -0.198402 0.0760704 0.0439611 0.0291783 0.083766 0.0331683 0.387595 -0.00386889 0.0804713 0.157805 0.0334817 0.943767 -0.794731 0.311271 -1.11575 -0.0344644 -3.95292 0.931654 -1.4063 0.74599 -0.680613 -33.4795 1.39102 -7.97889 1.62676 -3.70725 1.01179 0.387576 0.371275 0.13387 0.737762 0.140901 0.147619 12.3714 -0.0813322 3.10355 -0.0314216 3.32233 -0.0313685 0.367749 -28.9422 16.0993 -9.58828 5.651 22.6303 5.14826 -3.15359 -121.662 18.4672 -42.5762 6.32234 14.7673 6.90459 -15.7011 11.899 64.5451 0.00462139 0.00993596 -0.0234807 -0.0925419 0.49734 -0.19219 0.0786834 0.0427445 0.0299479 0.0814375 0.0331982 0.403996 -0.00375942 0.0873435 0.153372 0.0380362 0.94272 -0.77208 0.311038 -1.08402 -0.0282758 -3.81512 0.905762 -1.35773 0.72527 -0.655915 -32.4678 1.35178 -7.73123 1.58096 -3.58905 1.02499 0.376849 0.374772 0.130164 0.717253 0.136998 0.14815 12.597 -0.079031 3.20818 -0.0305327 3.229 -0.0304809 0.421861 -28.6458 15.6404 -9.49161 5.48994 21.9868 5.00146 -3.12287 -117.688 17.9542 -41.1918 6.14712 14.3574 6.71272 -15.1952 11.9294 64.8272 0.136012 0.140991 0.8912 -0.614025 -0.776858 -0.129015 2.31177 -0.0320412 0.850261 -0.0857408 0.562486 6.1904 0.0188808 2.33073 -0.14259 1.52752 -37.6101 -0.845345 -12.3581 -1.04723 -6.98515 -20.974 -0.208768 -7.32578 -0.354992 -4.65858 56.3992 1.6569 18.7004 -0.180998 11.1931 29.341 -0.264152 10.4627 -0.0971326 -0.706178 -0.0944499 3.94373 201.665 0.426527 73.0334 0.0988124 -3.03806 0.128531 28.2314 1192.4 19.1151 393.907 6.49535 24.2805 6.06411 128.918 -538.382 -5.32215 -185.631 -1.82598 -7.78705 -1.74938 -65.8584 330.66 1527.21 0.135849 0.146185 0.858222 -0.590237 -0.770879 -0.120211 2.27887 -0.0311536 0.837164 -0.0833636 0.553266 6.21739 0.0184226 2.3326 -0.138605 1.52531 -36.4042 -0.821857 -11.9608 -1.01785 -6.75812 -20.2831 -0.201917 -7.08614 -0.344206 -4.50741 55.4153 1.61232 18.3755 -0.17534 10.9995 28.7971 -0.256831 10.2631 -0.0944451 -0.686588 -0.0918326 3.86501 200.407 0.416123 72.459 0.0965218 -2.95311 0.125446 27.9362 1156.14 18.5848 381.914 6.31519 23.6013 5.89575 124.984 -521.695 -5.15748 -179.897 -1.76934 -7.55605 -1.6953 -63.8356 323.82 1499.71 +4 0.311964 -0.531262 0.632613 3.90583 2.90337 -2.76195 5.47901 0.43731 1.80514 0.299982 1.24052 -23.2602 -0.285471 -7.7005 -0.119962 -4.50177 -23.9815 5.13199 -8.36279 4.21227 -6.0788 150.236 5.03755 51.1433 7.39952 31.5998 -210.187 -1.58853 -65.4796 0.640443 -37.9865 72.6316 3.94624 24.0451 1.29576 2.74075 1.33092 7.89199 -756.903 -6.28393 -251.27 -2.20787 -2.79961 -2.13393 -83.0803 677.332 -94.2138 233.052 -30.215 -76.769 -31.0051 82.4285 4338.84 109.732 1472.58 41.099 159.001 41.4514 507.478 857.221 702.606 0.291625 -0.545168 0.639979 3.77255 2.87092 -2.69893 5.22381 0.424941 1.72056 0.291351 1.18521 -23.2352 -0.27788 -7.6939 -0.117157 -4.50154 -23.7856 4.98603 -8.288 4.09132 -6.00604 145.598 4.8942 49.5661 7.1897 30.6273 -206.105 -1.547 -64.2481 0.619661 -37.2847 69.705 3.83467 23.0733 1.2591 2.662 1.29329 7.57086 -749.338 -6.1167 -248.782 -2.14908 -2.73327 -2.07716 -82.2737 667.382 -91.5326 229.548 -29.3527 -74.5621 -30.1221 81.1385 4209.62 106.62 1428.74 39.9375 154.505 40.279 492.382 825.387 634.712 -0.237924 -0.0425503 -1.46073 -0.704702 0.320578 1.26956 -4.23476 -0.0626806 -1.25187 -0.118947 -0.685939 -1.75085 -0.142669 -0.401482 -0.0631863 -0.0348081 58.5779 -1.67209 19.7274 -1.40118 11.5114 -26.768 2.26795 -8.80431 0.961452 -4.24696 -21.4609 -1.25943 -7.60546 -0.740062 -4.48049 -56.5901 -0.659016 -17.4936 -0.187831 -1.2039 -0.149034 -4.93213 -54.792 -3.01485 -14.45 -0.93437 -1.34807 -0.980875 -2.32052 -1761.12 27.6246 -591.44 11.8814 22.9514 9.79137 -200.238 -763.164 36.6501 -253.185 16.1683 13.4855 14.042 -83.1982 -672.378 -2005.84 -0.22984 -0.0378697 -1.42356 -0.68199 0.306086 1.23622 -4.10408 -0.0608717 -1.2127 -0.115547 -0.664213 -1.62874 -0.138643 -0.365776 -0.0613505 -0.019051 57.0202 -1.62505 19.2026 -1.36173 11.2058 -25.9654 2.20659 -8.53981 0.935923 -4.11659 -20.6774 -1.22388 -7.3316 -0.719104 -4.31836 -54.9026 -0.64011 -16.9688 -0.182403 -1.16961 -0.144674 -4.7819 -51.7269 -2.92977 -13.533 -0.907965 -1.30893 -0.953186 -2.08332 -1713.62 26.845 -575.485 11.5474 22.3032 9.51539 -194.834 -740.854 35.6628 -245.777 15.7304 13.1331 13.6628 -80.7587 -652.678 -1944.36 -0.0386829 0.00502038 -0.244991 0.0227602 -0.321286 0.314261 -0.703971 -0.133923 -0.213971 -0.000571829 -0.0645354 0.207434 -0.0426354 0.158857 0.248725 0.19259 8.67448 -0.969501 3.02695 -0.447059 2.12966 0.867417 0.00759132 0.679288 0.143808 0.488264 23.1604 2.71103 8.00252 1.58324 5.36754 -9.59356 -1.2305 -3.0112 -0.446723 -0.016711 -0.408461 -0.88023 6.61424 -0.919247 4.14086 -0.291662 5.36783 -0.249057 2.64908 -230.465 15.8405 -79.2822 3.82878 7.08881 4.61346 -28.0282 24.9323 0.232852 15.8167 1.13129 2.8604 1.21781 10.439 -116.167 -311.4 -0.0379818 0.00404115 -0.237615 0.021389 -0.31111 0.305315 -0.687979 -0.130283 -0.209206 -0.000567797 -0.063425 0.183601 -0.0414778 0.148462 0.241929 0.18369 8.42553 -0.94326 2.94026 -0.434993 2.06901 0.829334 0.00723248 0.655933 0.139715 0.472037 22.4776 2.63691 7.76718 1.53994 5.21087 -9.36099 -1.19706 -2.93878 -0.434577 -0.01636 -0.39736 -0.859467 6.04165 -0.894289 3.89709 -0.283745 5.22115 -0.242304 2.53315 -223.959 15.4121 -77.0464 3.7256 6.89773 4.48885 -27.2391 23.975 0.223583 15.2925 1.09941 2.7791 1.18359 10.1231 -113.263 -304.401 -0.279577 0.0813715 -1.37115 -1.16954 -0.541183 1.47572 -4.6507 -0.120676 -1.51173 -0.150172 -0.941996 3.61605 0.0420371 1.11831 0.112451 0.692508 59.6361 -2.42834 20.5267 -1.83465 11.6723 -42.3292 -2.63394 -15.4026 -0.251633 -10.0629 37.5148 -0.804696 12.3218 -0.420024 7.68873 -58.1733 -1.01817 -19.0788 -0.340518 -1.31426 -0.338469 -6.1596 117.803 0.908059 37.413 0.315144 2.46569 0.286592 11.19 -1942.66 51.1922 -662.341 17.7414 37.7287 17.2997 -230.788 -1150.57 -50.5907 -408.266 -19.6861 -7.24156 -17.3162 -153.05 -647.232 -1885.36 -0.267573 0.0901711 -1.34449 -1.12796 -0.543931 1.44109 -4.48659 -0.117328 -1.45807 -0.145918 -0.908796 3.75355 0.0409079 1.16663 0.109646 0.721024 58.2335 -2.3608 20.0415 -1.78327 11.3993 -40.9927 -2.56005 -14.9209 -0.243511 -9.75052 37.0877 -0.781996 12.1857 -0.407409 7.60001 -56.2697 -0.989928 -18.4527 -0.331073 -1.27708 -0.329083 -5.95633 119.65 0.883661 38.0817 0.306664 2.40406 0.278909 11.4495 -1894.34 49.7682 -645.832 17.2478 36.6713 16.8186 -225.013 -1115.77 -49.1728 -395.974 -19.135 -7.02041 -16.8311 -148.478 -626.883 -1816.83 -0.0296455 -0.0254146 -0.234604 0.510152 -0.169815 0.0638477 -0.509663 -0.0123757 -0.168051 0.0236193 -0.0702738 -1.13026 0.0171371 -0.445925 0.195544 -0.205113 9.73161 0.216403 3.11576 0.260113 1.68976 18.3936 0.478447 6.01949 0.55428 3.45353 11.9302 2.66165 4.38412 1.87636 2.80815 -6.52587 -0.106221 -2.16085 -0.0360687 0.196431 -0.0314589 -0.707869 -36.9323 0.368484 -13.8067 0.124768 4.20745 0.144216 -5.56955 -303.412 -4.97372 -98.6707 -1.36946 -5.9709 -1.80571 -31.3152 497.819 11.1324 164.075 3.93296 11.7864 3.67507 53.4561 -74.1464 -321.331 -0.0300576 -0.027825 -0.225166 0.493547 -0.160053 0.0604221 -0.506101 -0.0120405 -0.16692 0.0229495 -0.0704459 -1.16627 0.0166607 -0.456051 0.190123 -0.212927 9.40208 0.210171 3.00931 0.252628 1.6307 17.8418 0.464607 5.83856 0.53856 3.34926 11.4222 2.58798 4.20345 1.82427 2.6947 -6.43544 -0.103344 -2.13116 -0.0350914 0.190857 -0.0306083 -0.698343 -37.3643 0.35824 -13.9101 0.121298 4.0908 0.140212 -5.57777 -293.785 -4.83113 -95.5268 -1.32984 -5.79982 -1.75414 -30.3089 483.306 10.8141 159.288 3.82055 11.4538 3.56987 51.8937 -72.8657 -317.361 -0.145312 -0.138072 -0.992369 0.505145 0.94877 0.221545 -2.60572 0.014289 -0.814568 0.0386858 -0.467379 -6.08719 -0.0754332 -1.79298 -0.075078 -0.903837 36.9919 1.37321 12.5571 1.35373 7.06999 18.9294 -1.26184 6.3755 -0.785103 4.28369 -68.3267 0.22669 -21.8621 -0.110218 -12.4237 -34.8444 0.0871489 -11.1532 -0.00118826 0.304979 0.0270405 -3.42138 -198.365 -1.65439 -61.0599 -0.582289 -1.66992 -0.549013 -16.9975 -1036.02 -29.4766 -350.283 -9.47885 -28.2268 -10.0152 -119.628 533.871 -22.2348 179.326 -7.05571 -12.6364 -7.47443 60.6373 -413.589 -1703.78 -0.146241 -0.14622 -0.954756 0.480838 0.942531 0.209883 -2.57787 0.013747 -0.806839 0.037477 -0.463421 -6.17753 -0.0734652 -1.8297 -0.0732089 -0.930782 35.7821 1.33334 12.1472 1.31489 6.83599 18.2129 -1.22887 6.13471 -0.765913 4.12632 -67.1595 0.220126 -21.4987 -0.10818 -12.2252 -34.2759 0.0834266 -10.977 -0.00160282 0.295303 0.0258465 -3.3712 -198.471 -1.61119 -61.2369 -0.567057 -1.62821 -0.534684 -17.1504 -1003.94 -28.6267 -339.447 -9.20573 -27.4205 -9.72669 -115.933 515.502 -21.6558 173.162 -6.87245 -12.3341 -7.27971 58.5574 -405.683 -1677.33 -0.00320903 -0.00803328 0.00733277 0.0715072 -0.313171 0.137868 -0.0591841 0.0226251 -0.0165302 -0.00134412 -0.0012094 -0.365109 0.0627522 -0.128659 -0.0723597 -0.0596265 -0.293411 -0.431263 -0.225763 -0.129751 -0.301363 2.54258 0.1692 0.848365 0.86519 0.558567 22.9131 -0.574524 7.68388 -0.373301 4.66355 -0.792385 0.198178 -0.236293 0.069147 -0.0128428 0.0706913 -0.0616971 -12.052 1.3587 -4.17011 0.444427 -1.57329 0.445636 -1.50294 8.53617 8.25932 5.29578 2.45282 2.49329 2.55171 3.35972 68.0086 3.1379 22.7016 1.29683 15.591 1.17138 7.59638 -9.35618 -57.2993 -0.00374677 -0.00935614 0.00849249 0.0682998 -0.302078 0.133342 -0.0630701 0.0219989 -0.0179176 -0.00132848 -0.00228767 -0.3886 0.0610417 -0.136318 -0.0704403 -0.0647141 -0.311419 -0.419736 -0.228344 -0.126357 -0.29854 2.451 0.164498 0.817799 0.841603 0.538866 22.1966 -0.559514 7.44377 -0.363589 4.518 -0.819155 0.192692 -0.246018 0.067234 -0.0126774 0.0687368 -0.0654324 -12.449 1.32167 -4.29863 0.432311 -1.53155 0.433489 -1.54296 8.80091 8.03854 5.31849 2.38738 2.42806 2.48357 3.32466 65.7606 3.05078 21.9511 1.26101 15.166 1.13894 7.34522 -9.5266 -58.3248 -0.082677 -0.11955 -0.40532 0.992089 0.05092 -0.169372 -1.43837 0.0331996 -0.450647 0.008328 -0.253145 -5.2777 0.0627067 -1.73427 -0.0726518 -0.984174 16.3374 0.642826 5.99621 0.433261 3.6144 37.2945 -0.234538 12.3763 -0.0429272 7.68423 -4.08768 1.31321 -0.106345 1.07265 1.16147 -18.5833 0.275381 -5.96274 0.0897024 0.0568659 0.0886131 -1.85356 -171.774 1.31373 -56.7623 0.467574 -1.60865 0.417605 -18.6954 -496.264 -13.7566 -177.134 -4.9759 -9.7529 -4.74894 -66.4168 1053.39 0.230197 350.476 -0.884143 3.06188 0.217547 116.363 -212.892 -1063.47 -0.0852205 -0.12839 -0.38253 0.953754 0.0700974 -0.171117 -1.43982 0.0322126 -0.452034 0.00799925 -0.25454 -5.39246 0.0607976 -1.77341 -0.0708295 -1.00942 15.6486 0.623894 5.75049 0.41982 3.4659 36.0533 -0.230663 11.9639 -0.0439496 7.42928 -4.72352 1.27615 -0.354024 1.04136 0.977812 -18.4212 0.267177 -5.91606 0.0870267 0.054453 0.08596 -1.84232 -172.62 1.27365 -57.0621 0.453327 -1.56817 0.404774 -18.8043 -477.69 -13.3526 -170.6 -4.82987 -9.45333 -4.60963 -64.0231 1020.22 0.173514 339.434 -0.876261 2.93464 0.194544 112.692 -210.008 -1053.05 0.16796 0.0756109 1.33285 1.23792 -1.13447 -1.51234 2.89829 0.344917 0.967858 0.145963 0.602648 3.04249 -0.0442937 1.1597 0.0621629 0.862407 -56.9343 1.90731 -17.9896 0.157403 -10.7499 48.5637 -3.17687 17.9676 -0.403209 10.7605 77.045 3.49848 26.6318 2.11368 16.3977 37.681 3.04951 12.6102 1.13123 1.33814 1.08403 4.2132 94.0987 -0.88905 34.4323 -0.113442 1.33058 -0.266753 13.527 1821.45 -36.0363 586.553 -11.6832 2.13782 -11.072 181.952 1430.88 -47.2299 515.808 -26.0647 3.49879 -18.362 199.011 435.963 1484.85 0.15872 0.0625888 1.30665 1.19298 -1.08489 -1.47628 2.77771 0.33509 0.927508 0.141655 0.577669 2.72956 -0.043321 1.05111 0.0601804 0.792442 -55.5771 1.8521 -17.5651 0.150853 -10.4968 47.0019 -3.09435 17.3955 -0.396756 10.4167 74.2805 3.40005 25.6822 2.05361 15.8153 36.2834 2.96266 12.142 1.09903 1.29875 1.05314 4.05622 86.708 -0.869744 31.8787 -0.112109 1.28827 -0.261121 12.6156 1775.49 -34.9888 571.816 -11.3433 2.12362 -10.7496 177.422 1386.84 -46.034 500.009 -25.3835 3.30568 -17.8943 192.964 420.779 1426.08 0.357953 -0.368954 1.04241 1.49768 1.34393 -1.04698 6.34907 0.160605 2.26384 0.168014 1.44084 -15.9297 -0.143122 -5.39978 -0.21706 -3.23006 -39.3376 1.13989 -11.6311 1.21497 -5.75276 56.9662 0.103787 19.6458 1.72654 12.7752 -94.4702 1.09803 -32.3163 0.797749 -20.0988 84.5794 1.46303 29.5523 0.554338 1.63692 0.487232 10.7879 -514.133 -3.09175 -173.421 -1.06724 -4.93268 -1.04177 -59.0747 1112.23 -20.4869 343.98 -6.16365 -20.883 -6.13837 97.0018 1626.26 8.73135 555.432 0.0524587 38.383 2.35649 193.552 1001.89 1665.51 0.345085 -0.365924 1.01987 1.44989 1.31848 -1.02135 6.14709 0.15613 2.19239 0.163233 1.39564 -15.6432 -0.139179 -5.30191 -0.211298 -3.17168 -38.3681 1.10805 -11.3493 1.18073 -5.61833 55.2696 0.0994067 19.0619 1.67756 12.3972 -92.2681 1.06704 -31.5599 0.774484 -19.6257 82.0057 1.42227 28.6564 0.538903 1.59045 0.473659 10.4631 -503.224 -3.00657 -169.731 -1.03784 -4.80145 -1.01307 -57.8108 1083.7 -19.9143 335.217 -5.99109 -20.2933 -5.96657 94.574 1578.98 8.46112 539.298 0.0412963 37.298 2.28169 187.94 972.094 1607.27 0.0103476 0.0178526 0.0296641 -0.187161 -0.0908066 0.186529 0.187299 -0.0686908 0.0315384 -0.0269238 0.0199292 0.770992 0.0741479 0.279505 0.169733 0.182719 -1.19909 0.656612 -0.304527 0.50114 -0.144711 -7.1579 0.757932 -1.43529 -0.170335 -0.705156 6.07477 3.03353 2.22057 1.69343 1.39488 2.5058 -0.604003 0.564003 -0.251075 -0.232035 -0.233168 0.00471747 24.4773 1.55902 8.6385 0.475859 3.56679 0.482811 3.18386 36.7888 -13.4357 10.3209 -4.23069 -10.2269 -4.29391 2.12969 -205.674 12.266 -50.7356 8.80074 -5.01555 6.40949 -4.72112 29.6923 144.521 0.0109592 0.0194842 0.0267551 -0.180032 -0.0916527 0.18254 0.190066 -0.066748 0.0333382 -0.0261181 0.0210099 0.794201 0.0721202 0.286659 0.165081 0.186622 -1.12293 0.638696 -0.281716 0.487564 -0.131919 -6.92236 0.738173 -1.38289 -0.164664 -0.677847 6.0179 2.95025 2.19638 1.64706 1.37872 2.50684 -0.586917 0.572055 -0.243996 -0.225077 -0.226579 0.0126066 24.7334 1.51638 8.71145 0.462854 3.46903 0.469617 3.20033 34.8859 -13.0691 9.7392 -4.11531 -9.94993 -4.17683 1.97128 -199.263 11.9499 -49.0879 8.56571 -4.85836 6.24051 -4.50664 29.4937 144.013 0.28406 -0.122115 1.29174 1.22482 0.774084 -1.459 4.8708 0.341209 1.71385 0.163759 1.04442 -5.20147 -0.188685 -1.58177 -0.107757 -0.759346 -56.664 4.15933 -18.1639 2.50466 -10.2656 46.7707 1.86406 14.1422 0.479197 9.25143 -52.1054 -0.993231 -18.1887 -1.01018 -11.3696 62.8039 3.03773 21.783 1.17421 1.53852 1.08758 7.8379 -163.748 -3.98277 -51.4412 -1.34782 -2.3014 -1.35493 -15.0464 1861.52 -86.2876 606.042 -26.7318 -50.6175 -27.0099 191.22 1341.28 49.6551 421.157 11.8364 18.7478 11.9581 121.473 720.286 1721.23 0.271765 -0.129348 1.26696 1.18098 0.769618 -1.42477 4.69747 0.331532 1.65344 0.158968 1.00763 -5.27824 -0.183639 -1.6117 -0.104983 -0.782648 -55.3316 4.04173 -17.7405 2.43331 -10.0296 45.2825 1.80634 13.6857 0.461856 8.95497 -51.227 -0.96631 -17.8736 -0.982973 -11.1682 60.731 2.95163 21.0674 1.14095 1.4937 1.05673 7.58252 -163.808 -3.8762 -51.5506 -1.31168 -2.24203 -1.31863 -15.1428 1815.07 -83.8458 590.973 -25.9748 -49.1729 -26.2454 186.505 1300.39 48.1614 408.233 11.4644 18.1495 11.5847 117.682 697.443 1656.93 -0.000736274 -0.00134637 -0.000848234 0.0115408 -0.000554292 -0.0120904 -0.0124486 -0.015091 -0.00338012 0.0102498 -0.00343445 -0.0597062 -0.0255686 -0.0143614 0.0981544 -0.0200075 0.0355336 0.398863 0.00918077 0.125829 0.0144582 0.415322 0.388614 0.205995 -0.234818 0.181736 0.0338914 4.63175 -0.0398946 3.18434 0.0388729 -0.155463 -0.124719 -0.0454819 -0.0434609 0.0845627 -0.0429628 -0.0108266 -1.94323 -0.54907 -0.528849 -0.182015 2.10672 -0.190247 -0.0959932 -1.15728 -8.8275 -0.326951 -2.82531 -2.78588 -2.95732 -0.0706307 11.2337 7.0681 4.96723 2.62604 -4.18578 2.4951 2.45032 -1.71929 -9.94515 -0.000782827 -0.00148294 -0.000645879 0.0110768 -0.000254812 -0.0118571 -0.012658 -0.0146753 -0.00347131 0.009966 -0.00345087 -0.06179 -0.0248646 -0.015209 0.0954459 -0.0202036 0.0305938 0.387864 0.00760609 0.122348 0.0132649 0.401244 0.37787 0.199439 -0.228386 0.176196 0.0229708 4.50413 -0.0421336 3.09658 0.0357891 -0.155744 -0.121284 -0.0457519 -0.0422639 0.082221 -0.0417796 -0.0110371 -1.96975 -0.533953 -0.540973 -0.177004 2.04859 -0.185009 -0.102253 -1.03775 -8.58408 -0.288694 -2.7474 -2.70881 -2.87577 -0.0589135 10.8767 6.87269 4.81448 2.55347 -4.07114 2.42614 2.37749 -1.70964 -9.92578 0.197592 -0.0113856 1.04255 0.649727 0.687998 -1.2717 3.5645 -0.177905 1.30029 -0.0636407 0.770076 -0.48535 -0.0945825 -0.169032 -0.0378324 -0.027311 -39.5838 -2.00861 -11.696 -1.17445 -5.93054 24.8427 -2.98719 10.0992 -2.59981 7.23801 -47.0233 -0.115405 -15.7813 -0.196415 -9.54906 48.2306 -1.55879 17.1332 -0.52261 -0.499995 -0.558701 6.44424 -15.4658 -2.01004 -5.31015 -0.7494 -0.807238 -0.664092 -1.86864 1127.15 40.6561 348.96 12.9537 24.9882 12.5167 99.36 712.444 -52.9805 273.096 -18.5189 -46.6934 -19.7465 116.205 580.101 1563.6 0.192045 -0.0112956 1.01399 0.631597 0.669375 -1.23672 3.46528 -0.172999 1.26412 -0.0618886 0.748652 -0.476712 -0.0919765 -0.165954 -0.0367929 -0.0275105 -38.4953 -1.95322 -11.3745 -1.14207 -5.7677 24.1533 -2.90483 9.81925 -2.52812 7.03749 -45.7381 -0.112223 -15.35 -0.191014 -9.28805 46.892 -1.5158 16.6578 -0.508196 -0.486234 -0.543292 6.26553 -15.1399 -1.95466 -5.19726 -0.728749 -0.785059 -0.645795 -1.8283 1096.12 39.5347 339.355 12.5964 24.2992 12.1715 96.6267 692.711 -51.5199 265.536 -18.0083 -45.406 -19.2021 112.99 564.024 1520.07 0.00793591 0.0181582 -0.0627844 -0.200338 1.28979 -0.54903 0.144684 0.0394285 0.0353492 0.0362136 0.0147947 0.794797 0.00649608 0.1754 -0.00537543 0.056158 2.58462 -0.612013 0.983173 -0.50254 0.622024 -8.20075 0.451701 -2.95116 1.10521 -1.89812 -84.0395 -0.132845 -26.2986 -0.280738 -15.529 1.92803 0.349493 0.530594 0.13031 0.323055 0.117691 0.0994441 25.3969 0.136648 6.59193 0.0467677 -0.104821 0.0347643 0.944827 -79.1964 12.2521 -28.8971 3.97119 10.0185 4.24669 -11.3241 -252.378 7.88827 -89.0122 3.45413 21.5486 3.23986 -32.9011 22.6953 127.563 0.00892973 0.0205643 -0.0638355 -0.191826 1.24882 -0.532157 0.151284 0.0383718 0.0379278 0.0352765 0.016547 0.833723 0.00631287 0.190969 -0.00516548 0.0669152 2.56908 -0.594282 0.974607 -0.487889 0.616151 -7.91046 0.439908 -2.84795 1.07479 -1.83222 -81.5173 -0.128945 -25.5056 -0.272434 -15.0601 1.96733 0.340121 0.546991 0.1268 0.314682 0.114542 0.107186 25.9701 0.132794 6.83727 0.0454486 -0.100638 0.0337847 1.06288 -78.1287 11.8969 -28.4716 3.85586 9.72619 4.12371 -11.1352 -244.043 7.68531 -86.09 3.3642 20.9563 3.15555 -31.8317 22.8768 128.685 0.10456 0.109364 0.657223 -0.553587 0.0567568 -0.410066 1.7791 -0.0472978 0.632662 -0.0191744 0.425266 4.81364 -0.0552395 1.7698 0.101299 1.25477 -27.7209 -1.06276 -8.79178 -1.07318 -4.68822 -18.9099 0.234771 -5.62367 0.247646 -3.14929 -3.85317 0.718521 -0.672102 0.0446885 -0.312745 22.5884 -0.394426 7.87153 -0.133472 -0.148229 -0.143011 2.8648 156.94 -1.17882 55.9129 -0.444758 2.22139 -0.412352 21.1432 878.713 23.3896 283.577 7.58097 24.2692 7.73035 88.2628 -485.403 2.44728 -150.557 1.32638 2.70379 0.425263 -42.9584 254.606 1179.74 0.104882 0.114474 0.631508 -0.532184 0.0417193 -0.3942 1.75753 -0.0459988 0.624424 -0.0186067 0.419137 4.85761 -0.0536947 1.78008 0.098663 1.25586 -26.8025 -1.03344 -8.49769 -1.0432 -4.52737 -18.2878 0.229478 -5.43445 0.24198 -3.04162 -3.26113 0.699335 -0.490979 0.0441515 -0.205961 22.2012 -0.383592 7.73342 -0.129805 -0.143806 -0.139084 2.81239 156.455 -1.14584 55.6558 -0.432359 2.16354 -0.400821 20.991 851.363 22.7448 274.712 7.37182 23.5925 7.51726 85.4759 -470.37 2.39928 -145.846 1.29685 2.64841 0.419713 -41.581 249.605 1160.2 +5 0.21018 0.0427708 1.25883 0.535546 0.0995692 -1.21671 3.73065 0.0245661 1.13302 0.0204851 0.627241 1.86966 -0.0615756 0.348172 -0.037481 -0.0112396 -47.2336 0.462465 -15.9418 0.26688 -9.19743 20.6513 0.0866699 5.39645 -0.526708 2.74327 -7.11646 -0.881109 -2.41684 -0.581203 -1.41868 49.6305 0.265325 15.5791 0.0635281 0.237446 0.0708888 4.53895 60.8083 -1.32033 14.3382 -0.498792 -0.792721 -0.483278 0.732154 1329.54 -4.58221 447.566 -3.8552 -0.553083 -1.98921 152.071 596.913 3.41805 171.117 1.66224 -7.87885 1.01731 38.2984 586.796 1888.8 0.205212 0.043619 1.22232 0.522574 0.0934349 -1.18219 3.63507 0.0239092 1.10422 0.0199446 0.611426 1.86187 -0.0598557 0.353186 -0.0364106 -0.00212279 -45.8968 0.450006 -15.4908 0.259847 -8.93682 20.1162 0.0845839 5.25926 -0.511773 2.67467 -6.79798 -0.856625 -2.30925 -0.56494 -1.35491 48.3261 0.25819 15.171 0.061838 0.231113 0.0689957 4.42101 60.0762 -1.28345 14.2583 -0.484873 -0.770065 -0.469787 0.817502 1292.22 -4.46148 435.005 -3.7508 -0.544062 -1.93624 147.803 581.109 3.32961 166.62 1.61829 -7.65374 0.991244 37.3186 571.181 1840.11 -0.510694 1.66758 1.5964 -2.69318 -7.01044 -0.163633 -9.06707 -0.810907 -3.54515 -0.868535 -2.48023 70.2852 -0.711687 23.0221 -0.0684144 13.3627 -63.7936 -1.65652 -20.831 -0.709987 -11.9636 -102.248 -2.74386 -36.6255 -5.23564 -25.9071 471.925 0.630677 154.216 1.03454 91.6915 -121.064 -7.44228 -45.1297 -2.66128 -8.04852 -2.80022 -18.2039 2217.43 -14.2523 731.145 -4.58366 -0.598687 -4.642 238.422 1915.68 39.5796 630.268 11.1661 19.7915 12.7756 204.508 -2914.62 -76.8847 -1023.89 -26.3977 -117.86 -30.8991 -377.874 -1437.82 1597.38 -0.488323 1.64068 1.53367 -2.60098 -6.84697 -0.148782 -8.74245 -0.788028 -3.42224 -0.843889 -2.39651 68.7424 -0.691564 22.5194 -0.0660566 13.0738 -61.6546 -1.60688 -20.1298 -0.687069 -11.5563 -99.0793 -2.65928 -35.4974 -5.08415 -25.1191 459.877 0.616642 150.287 1.00825 89.3578 -117.054 -7.2324 -43.6588 -2.58627 -7.82033 -2.72131 -17.6248 2164.48 -13.849 713.721 -4.45383 -0.572408 -4.51057 232.765 1855.14 38.4076 610.314 10.8315 19.178 12.3968 198.009 -2827.46 -74.5912 -993.359 -25.608 -114.472 -29.9851 -366.664 -1392.14 1585.38 -0.284461 0.271283 -0.874363 -1.17926 -1.32681 1.04735 -5.15677 -0.0451384 -1.75232 -0.0644306 -1.1807 11.7519 0.182029 3.8297 0.173838 2.19329 31.0115 -1.20026 10.5013 -1.03217 5.58857 -45.2856 -4.64383 -14.8764 -3.23935 -8.95148 95.8778 2.43912 31.8314 1.46485 19.1301 -70.1848 -0.517248 -23.7064 -0.121986 -0.668972 -0.182227 -8.10048 380.84 3.96827 125.08 1.29962 3.82 1.30861 40.4805 -824.383 16.4818 -277.921 6.0373 15.3088 5.79334 -94.5764 -1304.97 -93.8121 -431.251 -33.7016 -67.3491 -32.7815 -141.306 -849.314 -1428.52 -0.274961 0.268011 -0.853896 -1.1434 -1.29751 1.02059 -5.00029 -0.0438341 -1.69924 -0.0626158 -1.1453 11.5204 0.177091 3.75492 0.169143 2.15132 30.2253 -1.16647 10.2349 -1.00335 5.44851 -43.9792 -4.51638 -14.4468 -3.15013 -8.69299 93.5108 2.37329 31.0461 1.42536 18.6582 -68.1265 -0.502475 -23.0117 -0.118445 -0.650203 -0.177035 -7.86348 372.371 3.8606 122.309 1.26436 3.71681 1.27311 39.59 -802.953 16.0135 -270.693 5.86619 14.8796 5.62899 -92.1149 -1268.01 -91.238 -419.029 -32.777 -65.4954 -31.8822 -137.297 -824.838 -1382.19 -0.0117988 -0.00858281 -0.103216 -0.0820179 0.108828 0.111976 -0.19538 0.113295 -0.063776 -0.0476232 -0.0499384 -0.357757 -0.0933792 -0.10376 -0.305902 -0.103165 4.49116 2.48095 1.59813 0.055706 0.99895 -2.96668 -7.12035 -0.613403 -5.91432 -0.42853 -7.45391 -0.215108 -2.1007 -3.25729 -1.36756 -2.44018 0.945558 -0.802502 0.318084 -0.400172 0.303921 -0.261456 -11.4093 -2.00629 -3.47171 -0.717254 -6.57555 -0.815215 -0.940076 -146.322 -53.9552 -51.0222 -19.1053 -1.36616 -18.3328 -18.5376 -80.6221 -129.313 -20.1562 -45.0723 -107.433 -42.7791 -2.23502 -27.1285 -114.328 -0.0110819 -0.00733909 -0.101386 -0.0789058 0.104215 0.109441 -0.186723 0.110172 -0.0609261 -0.0462996 -0.0479027 -0.326259 -0.0908012 -0.0936795 -0.297438 -0.0959782 4.38938 2.41258 1.56144 0.0542407 0.97586 -2.86944 -6.92386 -0.591295 -5.7511 -0.413532 -7.19294 -0.20913 -2.02419 -3.16736 -1.3186 -2.34559 0.919495 -0.771259 0.309316 -0.38905 0.295544 -0.2512 -10.63 -1.9509 -3.22091 -0.697454 -6.39362 -0.792712 -0.862348 -142.766 -52.4683 -49.7753 -18.5788 -1.33002 -17.8276 -18.0801 -78.119 -125.744 -19.5062 -43.8285 -104.468 -41.5986 -2.14138 -26.1524 -109.667 0.110142 0.143198 0.664425 -0.980752 -0.980386 0.39274 1.89472 -0.0349258 0.607603 -0.028564 0.343449 6.3107 0.0269135 1.96041 0.0557672 1.06734 -27.526 -0.547745 -9.49324 -0.404175 -5.52057 -35.3133 1.50098 -11.9135 0.439367 -7.52201 69.765 1.19216 23.3209 -0.118669 13.9151 24.2655 -0.293597 7.889 -0.0989281 -0.226274 -0.0989309 2.49025 205.605 0.586695 65.4696 0.196859 1.2582 0.172216 19.7404 857.843 12.7275 293.124 5.23524 9.98774 4.40983 102.304 -955.311 22.3085 -321.298 7.36945 4.51612 7.57024 -108.846 275.73 1347.72 0.111944 0.151502 0.634382 -0.94359 -0.973553 0.388545 1.88376 -0.0339494 0.60463 -0.0276956 0.342292 6.40135 0.0261983 1.99464 0.0544468 1.09097 -26.5248 -0.531564 -9.15029 -0.391721 -5.31914 -34.1591 1.46256 -11.5246 0.429292 -7.27827 68.5606 1.16181 22.9181 -0.113129 13.6763 23.9486 -0.285388 7.78904 -0.0961618 -0.219346 -0.0961644 2.46089 205.652 0.5711 65.5713 0.191631 1.2282 0.167669 19.8327 829.184 12.3543 283.364 5.08354 9.68529 4.28089 98.9177 -925.751 21.7464 -311.363 7.18467 4.42799 7.37944 -105.485 271.132 1329.82 -0.00207638 -0.00146936 -0.015778 0.0230293 -0.0113279 0.0100357 -0.0373841 -0.10636 -0.03398 -0.107174 -0.0261492 -0.0661433 -0.126725 -0.060184 -0.105634 -0.0475726 0.587639 0.275431 0.0363903 0.449947 -0.00846834 0.865422 1.82523 0.270176 1.23474 0.207533 0.803897 0.684533 -0.108653 0.759108 -0.0329668 -0.500575 -0.946079 -0.358417 -0.310704 -0.953302 -0.327433 -0.243901 -2.16982 -2.73383 -1.54624 -0.890316 -2.27915 -0.928461 -1.04872 -16.453 -5.20768 -2.51517 -1.8486 -8.45489 -1.68462 1.09299 24.4308 34.4487 7.80497 10.8749 23.3552 11.5386 2.4325 -5.94555 -22.8391 -0.00212308 -0.00168075 -0.0151264 0.0221767 -0.0105986 0.00964241 -0.0372793 -0.103441 -0.0333553 -0.104233 -0.025618 -0.0697566 -0.123245 -0.0603431 -0.102736 -0.0473571 0.567417 0.267818 0.0340233 0.437549 -0.00907338 0.837502 1.77504 0.261369 1.20076 0.200994 0.766835 0.665717 -0.11067 0.738229 -0.0350738 -0.49502 -0.920112 -0.351315 -0.302176 -0.927136 -0.318446 -0.238124 -2.22735 -2.65876 -1.54285 -0.865869 -2.21661 -0.902966 -1.03298 -15.9247 -5.06375 -2.42052 -1.79754 -8.22193 -1.63805 1.07158 23.6815 33.5015 7.56446 10.5759 22.7125 11.2213 2.35694 -5.85508 -22.6407 -0.172032 -0.0211043 -0.988583 -0.447729 -0.575159 1.20915 -3.02574 0.150587 -1.07137 0.0276934 -0.666502 -0.927716 0.129492 -0.502661 0.038945 -0.364086 37.7728 2.25908 12.6671 0.958584 7.05026 -16.0006 -1.59861 -4.98988 -0.931094 -2.80309 42.1333 0.715727 13.6161 0.566972 8.18435 -39.8943 1.29159 -13.8629 0.436047 0.193001 0.42449 -4.98901 -30.2983 2.80325 -14.2961 0.904854 0.831321 0.912741 -7.56161 -1082.64 -45.3922 -362.969 -15.3234 -20.0185 -14.9123 -121.932 -428.708 -29.2842 -136.873 -8.94018 -17.512 -9.27503 -41.5183 -467.506 -1493.7 -0.167849 -0.0217153 -0.960749 -0.43657 -0.557571 1.17578 -2.94796 0.146496 -1.04375 0.0269269 -0.649293 -0.928213 0.125975 -0.497597 0.0378577 -0.359367 36.7292 2.19773 12.3172 0.932512 6.8551 -15.5844 -1.55538 -4.86047 -0.905969 -2.73063 40.9181 0.6959 13.2226 0.551296 7.94783 -38.8502 1.2565 -13.4996 0.4242 0.18763 0.412957 -4.85795 -30.0328 2.72711 -14.0942 0.880277 0.808102 0.887951 -7.41869 -1052.92 -44.1597 -353.004 -14.9073 -19.4742 -14.5074 -118.585 -417.401 -28.4922 -133.268 -8.69842 -17.0393 -9.02422 -40.4279 -455.162 -1455.2 -0.0371282 -0.0615741 -0.0809869 0.700276 -0.0742136 -0.619886 -0.652351 -0.0329024 -0.200655 0.00817306 -0.111682 -2.74994 -0.199814 -0.817329 0.00853886 -0.449484 3.19893 0.365766 0.910969 -0.0908597 0.40599 26.3199 -1.19837 9.00082 -1.07297 5.40973 5.11697 1.4003 0.992825 0.482521 0.414949 -8.45526 -0.286219 -2.68145 -0.0991833 0.0634073 -0.0874009 -0.803264 -89.8349 -4.31826 -27.8297 -1.50842 0.159845 -1.43391 -7.86225 -96.5011 -7.56056 -29.1171 -2.70816 1.66075 -3.38772 -7.78338 743.364 -19.3046 252.349 -5.8866 -17.4913 -6.27892 87.1756 -97.0185 -511.425 -0.0397465 -0.0690294 -0.0700745 0.672709 -0.0566247 -0.60747 -0.665474 -0.0320307 -0.205574 0.00787242 -0.114938 -2.87061 -0.194362 -0.860465 0.00814691 -0.47665 2.93404 0.354809 0.82643 -0.0893475 0.358735 25.4343 -1.16695 8.69913 -1.04472 5.22824 4.40928 1.36091 0.776289 0.46803 0.289413 -8.48786 -0.27863 -2.69679 -0.0965477 0.0610157 -0.0850999 -0.811345 -91.5763 -4.20041 -28.4722 -1.46726 0.152078 -1.39481 -8.11788 -90.2437 -7.33435 -27.1047 -2.62717 1.63518 -3.28807 -7.15851 719.776 -18.804 244.356 -5.73506 -17.035 -6.11655 84.4238 -96.6133 -511.661 0.185833 0.13205 1.2697 -0.0690829 -1.10439 -0.55766 3.22365 -0.0912019 1.08526 -0.0172987 0.602556 5.48538 0.191604 1.84327 0.081396 1.02675 -54.1535 -0.402403 -18.1583 -0.0362039 -10.8798 -2.74226 -2.3984 -0.649609 -2.03276 -0.977337 75.2227 -1.86815 26.5057 -1.39944 16.4067 41.9852 -0.732943 14.1267 -0.333627 -0.0718913 -0.269636 4.83509 171.516 4.06825 57.531 1.24231 1.76025 1.33441 19.3511 1731.59 12.9585 579.93 1.48768 5.98788 3.5743 195.207 -81.1142 -48.0133 -22.0603 -16.2716 -40.6095 -15.7874 -3.31624 486.192 1817.57 0.179458 0.125536 1.23702 -0.0697987 -1.06887 -0.543668 3.12319 -0.088691 1.05144 -0.0168713 0.583589 5.27296 0.186169 1.77199 0.0790542 0.986165 -52.6982 -0.391599 -17.6702 -0.0357433 -10.5875 -2.71756 -2.3329 -0.649206 -1.97708 -0.960939 72.9594 -1.81595 25.7108 -1.36047 15.9154 40.721 -0.712793 13.7014 -0.324418 -0.0703737 -0.262224 4.68962 165.484 3.95288 55.5094 1.20704 1.70965 1.29657 18.6717 1684.41 12.6055 564.125 1.4493 5.83199 3.47739 189.887 -79.8667 -46.7014 -21.7921 -15.8285 -39.4968 -15.3573 -3.34566 471.808 1762.23 0.00747974 0.00644124 0.0558881 -0.105848 0.0323697 -0.0216266 0.13477 -0.00539447 0.0593328 -0.101881 0.0302868 0.287379 0.00883673 0.123518 -0.341776 0.0736991 -2.09765 0.0446844 -0.661104 0.52627 -0.350314 -4.02204 1.76893 -1.56009 1.01111 -0.901769 -2.24201 -1.39488 -0.792271 -1.01544 -0.458871 1.8047 -0.0471726 0.730672 -0.000167653 -0.902347 -0.0112864 0.32702 9.37437 0.190149 3.72248 0.0653519 -7.33691 0.0244683 1.62822 59.2015 -0.789427 19.0766 -0.429571 -9.80836 -0.33504 5.94051 -114.782 33.2017 -42.497 11.1852 18.8615 10.9228 -16.9959 21.4331 85.7302 0.00767709 0.00724013 0.0534854 -0.102054 0.0298793 -0.0205757 0.134635 -0.00524072 0.0588954 -0.0990452 0.0301782 0.300419 0.00859443 0.127112 -0.33229 0.0758777 -2.02349 0.0434915 -0.637388 0.511802 -0.337264 -3.89432 1.72021 -1.51142 0.983315 -0.873472 -2.12406 -1.35622 -0.751645 -0.987196 -0.434894 1.78671 -0.0458274 0.72116 -0.000149031 -0.877227 -0.010961 0.321578 9.56597 0.184935 3.7701 0.0635598 -7.13328 0.023807 1.63358 57.26 -0.768403 18.4467 -0.417973 -9.53873 -0.326049 5.74148 -111.294 32.2874 -41.2165 10.8771 18.343 10.622 -16.4904 21.1241 85.0168 -0.55309 1.09862 0.208703 -0.642154 -1.43486 -1.61277 -9.79762 -0.52276 -3.60108 -0.698837 -2.50733 46.0446 -0.70986 14.6722 -0.339547 8.65056 -8.59939 1.34851 -2.23658 0.667408 -1.01483 -24.6323 -4.6129 -10.9132 -3.92013 -7.80852 95.0714 -2.50316 30.2188 -1.87096 17.9546 -130.153 -4.84899 -46.4716 -1.8567 -6.51579 -1.9429 -17.5822 1447.56 -14.5978 468.794 -4.56959 -6.58808 -4.57966 147.13 265.543 -27.1927 75.6723 -7.58149 -13.1077 -8.09758 16.2802 -708.489 -96.2625 -289.373 -41.7448 -81.1994 -40.9622 -133.083 -1536.8 -694.462 -0.538179 1.06722 0.20387 -0.62525 -1.39359 -1.56864 -9.52986 -0.508299 -3.50255 -0.679509 -2.43862 44.7491 -0.69021 14.259 -0.330165 8.40689 -8.38071 1.31104 -2.18116 0.648785 -0.990709 -23.967 -4.48569 -10.6167 -3.81199 -7.59577 92.3876 -2.43417 29.3649 -1.81939 17.4471 -126.58 -4.71484 -45.1952 -1.80533 -6.33556 -1.88915 -17.0988 1407.05 -14.1937 455.668 -4.4431 -6.40607 -4.4529 143.007 258.589 -26.437 73.7106 -7.37068 -12.7418 -7.87246 15.8744 -689.19 -93.607 -281.468 -40.5925 -78.9587 -39.8315 -129.435 -1494.52 -676.814 0.00120435 0.00194648 0.00279561 -0.0238677 0.00512459 0.0206147 0.0210998 0.0771265 0.00849198 0.107682 0.00537039 0.0832732 -0.0913306 0.0215227 0.0223587 0.0104728 -0.11999 -1.16541 -0.0518737 -1.32037 -0.0342705 -0.911434 -1.22869 -0.345965 -0.633871 -0.22615 -0.337473 0.11589 -0.0872646 -0.069836 -0.0529378 0.273998 0.664294 0.104205 0.249481 0.92742 0.237808 0.0439472 2.62525 -1.90228 0.74559 -0.612901 0.466798 -0.571436 0.161518 3.91301 25.5151 1.56714 8.53991 28.9054 8.01827 0.698669 -26.1383 -23.7793 -9.55363 -9.36196 -12.3136 -8.20427 -3.77817 3.15357 15.4904 0.00125504 0.00209617 0.00250371 -0.0230164 0.00465456 0.0201632 0.0212374 0.0749838 0.00849976 0.10469 0.00536928 0.085204 -0.0887854 0.0223418 0.0217408 0.0110335 -0.111965 -1.13294 -0.0488578 -1.2836 -0.0323629 -0.882492 -1.19438 -0.335131 -0.616156 -0.219109 -0.317124 0.112679 -0.0811725 -0.0678753 -0.0492595 0.272612 0.645839 0.103406 0.24255 0.901652 0.231202 0.0434392 2.64071 -1.84926 0.754391 -0.595821 0.453899 -0.555509 0.166902 3.70158 24.8043 1.48912 8.30202 28.1004 7.79491 0.667602 -25.3424 -23.1154 -9.26468 -9.10064 -11.9695 -7.9752 -3.66515 3.11952 15.374 0.105998 0.14298 0.610099 -1.01519 -0.884345 0.426849 1.76546 -0.00649566 0.577757 -0.0259098 0.352326 6.23167 0.0824386 2.02829 0.0284231 1.23304 -26.9046 -0.391022 -9.03813 -0.377449 -5.34726 -36.5867 1.97973 -12.217 0.541461 -7.85 62.3959 2.22981 21.011 -1.15463 12.5153 21.9399 -0.0518868 7.22729 -0.0155757 -0.194803 -0.0223893 2.35183 201.686 1.77889 66.1855 0.582304 0.687459 0.554326 21.3761 891.993 9.39819 298.988 3.35282 9.44747 3.04178 100.677 -990.084 31.0606 -330.696 10.0565 5.09405 10.5743 -110.685 242.047 1245.7 0.106325 0.147477 0.584596 -0.980131 -0.873787 0.419936 1.74365 -0.00631017 0.570793 -0.0251255 0.348013 6.24112 0.080191 2.03281 0.027846 1.23537 -25.971 -0.379766 -8.72492 -0.36634 -5.16132 -35.4507 1.92701 -11.8376 0.528362 -7.60782 61.162 2.16909 20.5943 -1.12126 12.2682 21.5572 -0.0504033 7.10216 -0.0151285 -0.188854 -0.0217527 2.31175 200.019 1.73039 65.6588 0.56643 0.672941 0.539224 21.2197 863.16 9.12857 289.33 3.2569 9.17147 2.9545 97.4284 -960.496 30.2376 -320.813 9.79056 4.98652 10.2938 -107.377 237.211 1223.75 0.00622819 0.0175587 -0.0278223 -0.0452177 0.309582 -0.132851 0.116907 -0.0576169 0.0432273 -0.0698214 0.0237392 0.769873 -0.00201214 0.275024 -0.0827829 0.17202 1.0764 0.809847 0.3819 0.733044 0.352251 -1.70867 -1.29678 -0.576148 -1.22075 -0.425138 -21.0914 -0.0311437 -6.96838 -0.0502186 -4.18512 1.60238 -0.518188 0.574072 -0.173274 -0.627328 -0.181804 0.219254 24.7577 -0.0360012 8.64466 -0.0197406 -1.74775 -0.0310886 3.14061 -30.841 -15.4434 -10.7657 -4.80071 -13.9901 -4.94102 -3.98524 -48.8081 -25.0743 -16.4531 -9.11435 -23.5447 -8.98165 -5.63495 19.3964 117.276 0.00704871 0.0194073 -0.0291428 -0.0418667 0.29728 -0.128045 0.122633 -0.0560014 0.0450436 -0.0678535 0.0249097 0.798111 -0.00191745 0.28394 -0.080452 0.177194 1.08635 0.787767 0.384755 0.713101 0.350868 -1.62131 -1.26029 -0.546702 -1.18656 -0.405072 -20.381 -0.030267 -6.73325 -0.0486374 -4.0439 1.63892 -0.503658 0.585376 -0.168416 -0.609646 -0.176707 0.222406 25.124 -0.0341772 8.75616 -0.0189131 -1.69853 -0.0299484 3.17078 -30.7425 -15.0223 -10.7228 -4.66995 -13.6094 -4.80639 -3.96224 -46.6925 -24.369 -15.7401 -8.85809 -22.8852 -8.72917 -5.39122 19.5897 118.066 -0.0728914 -0.0849744 -0.432942 0.557567 -0.382113 0.396059 -1.28431 0.126839 -0.484651 0.0741191 -0.27813 -3.60336 0.01037 -1.35489 0.0262911 -0.918345 17.5939 1.09648 5.88987 0.683035 3.29618 22.8781 -2.92151 8.89456 -1.6004 5.43743 24.8485 -0.128558 7.46176 -0.0907702 3.82261 -16.926 1.08255 -6.14607 0.345848 0.604758 0.356963 -2.38363 -113.97 0.217853 -41.263 0.0680111 0.516719 0.0728731 -15.8737 -536.799 -23.6792 -179.601 -8.44652 -15.3036 -8.02296 -60.2847 704.634 -56.1242 262.101 -19.3087 -29.6474 -18.901 106.443 -198.15 -847.595 -0.0719925 -0.0853551 -0.418017 0.539095 -0.367003 0.383572 -1.2582 0.1232 -0.474366 0.0719428 -0.272339 -3.56004 0.0100767 -1.33617 0.0254929 -0.90416 17.042 1.06508 5.70513 0.663305 3.19189 22.1759 -2.83989 8.62435 -1.55594 5.2721 24.0057 -0.125064 7.20341 -0.0885592 3.68584 -16.5371 1.05148 -6.00232 0.335911 0.58695 0.346708 -2.32634 -111.979 0.211691 -40.5084 0.0660872 0.500955 0.0708114 -15.5631 -520.516 -23.0016 -174.153 -8.20488 -14.8625 -7.79342 -58.4564 683.577 -54.5573 254.307 -18.7704 -28.8255 -18.3739 103.302 -193.335 -828.149 -0.00240852 -0.00796564 0.0463439 0.0863092 -0.797415 0.384462 -0.0442623 -0.0106764 -0.00837551 0.00750189 -0.000236379 -0.367683 -0.0557146 -0.0801086 0.029446 -0.0197495 -1.98326 0.0739798 -0.645578 -0.249545 -0.389147 2.9421 0.383373 1.01621 -0.471345 0.686897 57.5426 -0.815507 19.1162 -0.155723 12.0442 -0.575723 -0.0902721 -0.138253 -0.0329597 0.0629737 -0.0318033 -0.0095152 -12.1687 -1.20477 -3.14149 -0.423433 0.633494 -0.411252 -0.425647 63.1691 -1.49905 20.74 -0.296166 5.39259 -0.376575 6.70642 75.469 6.81144 25.8263 2.40266 -7.83512 2.38162 9.07653 -6.56645 -48.5434 -0.00318262 -0.00989747 0.0471911 0.0822674 -0.772214 0.372779 -0.0501496 -0.0103917 -0.0105178 0.00728581 -0.00166501 -0.404116 -0.0542175 -0.0934294 0.0286192 -0.0285491 -1.974 0.0718368 -0.642937 -0.243021 -0.387593 2.8332 0.372699 0.978873 -0.45885 0.662344 55.8535 -0.793483 18.5548 -0.151683 11.6917 -0.619955 -0.0878646 -0.15451 -0.0320797 0.0611592 -0.0309552 -0.0159648 -12.8413 -1.1724 -3.39103 -0.412051 0.615702 -0.400203 -0.526046 62.3983 -1.45551 20.4922 -0.287153 5.2515 -0.365411 6.62977 72.9241 6.62199 24.9587 2.33584 -7.62756 2.31549 8.77383 -6.89368 -50.5353 +6 0.177639 0.0367026 1.0522 0.407654 0.427329 -1.19133 3.15388 0.0356973 1.08348 0.0649334 0.684931 1.60901 0.0761417 0.722937 0.141211 0.56061 -39.4768 0.343388 -13.5322 0.45845 -7.80849 15.725 1.95346 4.79225 1.15382 2.68467 -30.7419 -0.773293 -9.12958 -0.527291 -5.36106 41.9611 0.356678 14.2855 0.126316 0.622906 0.133521 4.96518 52.3804 1.65265 21.4978 0.619551 3.0642 0.605479 9.91785 1111.16 -3.0206 377.963 -2.53008 -4.88047 -1.3614 131.003 454.574 38.9634 143.475 11.5798 23.9547 12.001 42.9352 496.14 1599.41 0.173624 0.037852 1.02128 0.398332 0.411925 -1.15745 3.0747 0.0347346 1.05621 0.0631677 0.667622 1.6113 0.0740619 0.718572 0.137352 0.554524 -38.3519 0.334237 -13.1468 0.446151 -7.58577 15.3282 1.89987 4.67252 1.1224 2.61815 -29.7633 -0.751775 -8.83401 -0.512502 -5.18685 40.8727 0.347034 13.9146 0.122897 0.605948 0.129903 4.83596 51.9433 1.6075 21.2411 0.602613 2.98045 0.588928 9.75663 1079.83 -2.94335 367.31 -2.46239 -4.75242 -1.32588 127.313 442.743 37.8942 139.756 11.2622 23.3017 11.6719 41.8326 483.065 1558.93 0.780139 -1.78629 0.108423 5.40424 6.18252 -2.291 13.826 1.38878 4.94045 1.27578 3.13114 -75.5207 1.1242 -25.1259 0.560608 -15.0808 -4.75748 8.75248 -1.91415 4.50576 -1.81814 205.143 5.71969 67.0152 7.66622 43.7103 -416.886 0.407833 -136.795 -1.26325 -81.9297 184.495 12.705 64.6306 4.42881 11.8387 4.61126 23.6124 -2385.04 22.8655 -794.594 7.41548 10.8755 7.44824 -264.562 147.133 -174.874 55.6558 -60.5454 -89.8397 -58.7512 22.8098 5847.38 158.329 1931.18 59.3736 182.495 56.0672 629.689 2190.5 68.1715 0.740463 -1.77927 0.145972 5.21588 6.07909 -2.25013 13.2818 1.34941 4.74937 1.23917 3.01147 -74.3197 1.09217 -24.7276 0.544048 -14.8422 -5.43825 8.50159 -2.13247 4.3737 -1.93369 198.721 5.54243 64.9097 7.4398 42.3451 -407.611 0.388924 -133.765 -1.23348 -80.1175 177.944 12.345 62.3563 4.30333 11.4994 4.48061 22.7942 -2337.67 22.2136 -778.829 7.20386 10.5526 7.23578 -259.324 159.339 -169.861 59.551 -58.8115 -87.2059 -57.0681 23.9969 5671.29 153.583 1872.93 57.6003 177.171 54.3868 610.621 2116.97 -4.71255 0.408182 -0.397315 1.29629 1.80924 1.1186 -1.17287 7.396 0.401668 2.44688 0.319002 1.55118 -17.2308 0.0128984 -5.92997 0.103616 -3.64133 -45.9885 4.64615 -15.4687 3.01097 -8.25021 69.4653 5.97491 22.6877 4.95462 13.6068 -80.964 -2.48981 -27.6204 -1.42613 -16.8976 100.645 3.80048 33.3925 1.28753 3.01646 1.2918 11.0158 -558.597 0.218593 -190.256 0.108291 2.1342 0.0603661 -66.1178 1222.63 -75.2186 410.332 -24.5776 -48.9268 -24.7596 138.449 2001.63 121.832 658.939 44.0309 103.032 41.6815 214.214 1217.81 2016.16 0.393763 -0.394274 1.26732 1.75293 1.10112 -1.1443 7.16439 0.390571 2.37017 0.310191 1.50283 -16.9289 0.0124927 -5.82429 0.100697 -3.57573 -44.8471 4.5174 -15.0845 2.92758 -8.04856 67.4364 5.81047 22.024 4.81786 13.2087 -79.2254 -2.42325 -27.0239 -1.38811 -16.5311 97.6279 3.69553 32.3911 1.25199 2.93318 1.25614 10.6851 -546.986 0.211468 -186.276 0.104959 2.07399 0.0583269 -64.7178 1191.28 -73.1312 399.807 -23.895 -47.57 -24.0722 134.897 1944.45 118.481 640.101 42.8201 100.191 40.535 208.081 1182.13 1947.27 0.0075072 0.00684809 0.0549806 -0.113554 0.0312539 -0.0171118 0.126153 0.0217392 0.0504134 0.111635 0.0244224 0.299389 0.0519276 0.13857 0.505852 0.0701591 -2.38108 -0.0684171 -0.821444 -0.165399 -0.473028 -4.11448 -0.797471 -1.27623 -0.232672 -0.637286 -2.13544 1.63541 -0.724176 1.42208 -0.5578 1.58332 0.181809 0.59785 0.0550472 0.933796 0.0592798 0.245621 9.70222 1.11584 4.06816 0.359668 10.87 0.406773 1.91455 77.4537 1.54472 26.4489 0.57074 3.67245 0.630086 9.22031 -111.879 -14.736 -35.6921 -6.25244 -4.47975 -5.9636 -10.8787 17.6456 79.4431 0.00748541 0.0071358 0.0529828 -0.11002 0.0296292 -0.0163782 0.12422 0.0211405 0.0495394 0.108561 0.0240605 0.301369 0.0504968 0.138164 0.491914 0.0702789 -2.30496 -0.0665059 -0.795294 -0.160804 -0.457871 -3.99371 -0.775424 -1.23858 -0.226204 -0.618206 -2.05033 1.59033 -0.695413 1.38291 -0.537094 1.55257 0.176801 0.585674 0.0535314 0.908083 0.0576471 0.240288 9.65454 1.08509 4.02935 0.349758 10.5705 0.395564 1.88626 75.0908 1.50159 25.6436 0.554813 3.57044 0.612534 8.94057 -108.662 -14.3286 -34.6632 -6.07965 -4.35528 -5.7988 -10.5635 17.2668 77.9659 -0.109566 -0.142804 -0.656078 0.981486 0.92982 -0.380555 -1.88503 0.0328296 -0.625961 0.0790437 -0.382215 -6.29442 -0.022561 -2.09455 0.234507 -1.25629 27.178 0.873519 9.50605 0.744729 5.67852 35.3393 -1.81876 11.6749 -0.726193 7.20069 -66.1872 1.75012 -21.559 2.72258 -12.7348 -24.1424 0.275782 -8.03157 0.0950343 0.655777 0.087466 -2.66788 -205.086 -0.492807 -68.3068 -0.174547 5.00251 -0.150739 -22.7611 -846.973 -19.4892 -292.175 -6.87549 -17.0539 -6.71983 -103.657 956.011 -28.0413 317.069 -9.46959 -9.69113 -9.40964 104.542 -274.336 -1342.09 -0.11141 -0.151184 -0.626201 0.944249 0.924483 -0.376729 -1.87456 0.0319106 -0.622558 0.0767892 -0.380038 -6.38694 -0.0219655 -2.12557 0.227858 -1.27501 26.185 0.848388 9.16231 0.722919 5.47249 34.1834 -1.77163 11.2923 -0.708255 6.96557 -65.0849 1.6997 -21.2059 2.64555 -12.5292 -23.8307 0.268061 -7.92832 0.0923747 0.637056 0.0850139 -2.63384 -205.178 -0.479792 -68.3409 -0.169932 4.86062 -0.146783 -22.7739 -818.586 -18.9303 -282.431 -6.67873 -16.5573 -6.52744 -100.231 926.413 -27.3221 307.244 -9.22725 -9.46114 -9.16844 101.297 -269.792 -1324.45 0.11941 0.0611096 1.00213 0.952468 -0.820515 -1.19861 2.11227 0.184135 0.719177 0.23051 0.401573 2.57305 0.305491 0.865253 0.534222 0.487688 -37.5023 1.17559 -12.3976 1.81326 -8.24415 35.8315 1.69453 11.7705 4.14864 6.76202 58.6043 0.281765 19.9739 2.7133 11.7284 28.1181 1.66878 9.52162 0.628988 2.08028 0.591658 3.27376 82.571 6.60063 27.6993 2.27942 11.5439 2.26503 9.34915 1051.68 -18.0863 349.358 -4.57265 -30.9045 -5.51507 115.959 1011.89 34.8285 334.28 11.8563 82.2283 11.6495 109.469 332.997 1181.16 0.113744 0.0536431 0.979611 0.921244 -0.78836 -1.16838 2.03303 0.179004 0.692315 0.224106 0.386234 2.37752 0.297046 0.799809 0.519449 0.449194 -36.5656 1.14225 -12.0884 1.76264 -8.03688 34.7518 1.64715 11.4153 4.0335 6.557 56.6498 0.27386 19.3101 2.63826 11.3369 27.1571 1.62229 9.19688 0.611489 2.02249 0.575182 3.16257 77.6094 6.41817 26.0394 2.21641 11.2246 2.20243 8.79184 1024.54 -17.57 340.346 -4.44086 -30.0405 -5.35709 112.971 982.289 33.856 324.496 11.5253 79.9472 11.3243 106.261 322.172 1138.84 -0.250888 -0.0216845 -1.5062 -0.841315 0.25614 1.34371 -4.40689 0.0846921 -1.38354 0.0402776 -0.880604 -0.92363 0.0270397 0.0209093 0.220602 0.0125177 57.5785 1.81212 19.5135 0.66348 10.8571 -30.0388 -0.42536 -10.0133 0.00289189 -5.69549 -18.7336 0.811973 -6.08882 0.582119 -3.33324 -58.0794 0.698086 -18.6281 0.279195 0.280695 0.237483 -5.7292 -29.8487 0.583072 -2.82906 0.229146 4.76854 0.154485 3.8781 -1650.57 -38.0177 -557.284 -12.1887 -15.2719 -11.9449 -189.719 -804.587 -8.97477 -268.405 -2.29723 -1.60592 -2.84525 -89.5725 -680.461 -2139.79 -0.243489 -0.0196185 -1.46669 -0.817297 0.246697 1.30805 -4.2822 0.0824095 -1.34429 0.039206 -0.855673 -0.866561 0.0263165 0.0310375 0.214663 0.0186112 56.043 1.76317 18.993 0.645617 10.568 -29.2029 -0.413721 -9.73463 0.00294802 -5.53676 -18.1342 0.790506 -5.89323 0.566732 -3.22451 -56.4592 0.679278 -18.1078 0.271666 0.273263 0.231084 -5.56874 -28.3455 0.567477 -2.52062 0.223005 4.64018 0.150366 3.85049 -1606.32 -36.9904 -542.341 -11.8594 -14.8603 -11.6221 -184.631 -782.394 -8.72956 -261.001 -2.23432 -1.56 -2.76747 -87.1016 -661.614 -2079.32 0.00998004 0.0171894 0.0245539 -0.176139 -0.0635909 0.176382 0.175181 -0.02438 0.0982984 -0.0414452 0.0663642 0.765576 0.0568333 0.365045 -0.00832935 0.240563 -0.973882 0.704815 -0.506942 1.25679 -0.332635 -6.61969 1.84741 -2.24871 1.397 -1.24298 4.70393 2.43047 0.784132 2.42526 0.442606 2.26984 -0.207839 1.10052 -0.0593263 -0.353454 -0.0685598 0.599608 24.9879 1.22812 10.6991 0.461473 -0.172594 0.448907 5.15801 29.4208 -14.266 13.5395 -5.05392 -25.4562 -4.87633 6.98117 -186.959 33.9934 -63.1824 9.51536 25.6428 10.8591 -21.6595 26.0408 139.251 0.0106445 0.0190768 0.0216361 -0.169153 -0.0658216 0.17272 0.178375 -0.0236881 0.0982701 -0.0402705 0.066157 0.795152 0.0552793 0.371876 -0.00805735 0.244097 -0.901393 0.685351 -0.477545 1.222 -0.314086 -6.39599 1.7964 -2.17292 1.35847 -1.20042 4.71851 2.36277 0.810989 2.35788 0.459666 2.27579 -0.20194 1.09308 -0.0576378 -0.343435 -0.0666122 0.59075 25.3868 1.19454 10.7668 0.448836 -0.166926 0.436617 5.13668 27.6801 -13.872 12.8521 -4.91436 -24.7515 -4.74165 6.68123 -181.007 33.055 -61.1738 9.25322 24.9357 10.5595 -20.9727 25.9082 139.109 0.105179 0.079193 0.66634 -0.19429 0.371521 -0.73551 1.82746 -0.126185 0.753557 -0.0743375 0.488796 3.30756 0.227563 1.24201 0.308236 0.94434 -28.4035 -0.625647 -9.55477 -0.0410239 -5.75043 -7.63811 2.59385 -4.24568 2.20242 -2.94328 -25.3319 0.11638 -6.83606 -0.282237 -3.36087 23.8137 -1.06251 9.21435 -0.394259 -0.601289 -0.366602 3.93032 103.607 4.79282 37.4791 1.60465 6.47355 1.65833 14.3924 908.046 15.6315 304.77 4.31087 3.60871 4.88548 103.067 -225.207 48.5876 -109.087 15.0808 41.491 15.7755 -60.4084 275.838 1046.58 0.102233 0.0769734 0.647681 -0.188851 0.361119 -0.714914 1.77627 -0.122651 0.732452 -0.0722558 0.475106 3.21489 0.22119 1.20722 0.299604 0.917887 -27.6081 -0.608126 -9.28721 -0.0398754 -5.5894 -7.42424 2.52121 -4.12679 2.14074 -2.86086 -24.6226 0.11312 -6.64466 -0.274333 -3.26677 23.1468 -1.03276 8.95629 -0.383218 -0.584451 -0.356335 3.82025 100.705 4.65859 36.4293 1.55971 6.29226 1.61189 13.9893 882.618 15.1938 296.236 4.19015 3.50765 4.74867 100.181 -218.901 47.2269 -106.032 14.6584 40.3291 15.3337 -58.7167 268.113 1017.26 -0.00863549 -0.00744276 -0.0645266 0.122209 -0.0373107 0.0248816 -0.155558 0.0633722 -0.0500798 0.192247 -0.0202376 -0.331836 0.0324086 -0.0959103 0.57647 -0.0335969 2.42204 -0.212737 0.834697 -0.643492 0.437678 4.64394 -1.96472 1.59958 -1.17875 0.870335 2.58476 1.9102 0.933095 1.83227 0.500547 -2.0829 0.562317 -0.679751 0.197443 1.70497 0.187717 -0.211973 -10.8223 0.69582 -3.29402 0.248251 12.3778 0.198655 -0.873341 -68.3585 3.94738 -23.3716 1.36367 12.0003 1.27688 -8.12737 132.532 -36.8555 45.2278 -12.8667 -21.993 -12.6468 15.8359 -24.7361 -98.947 -0.00885513 -0.00834511 -0.0617701 0.117847 -0.0344696 0.0236798 -0.15533 0.0616143 -0.0500599 0.186909 -0.0205048 -0.346464 0.0315098 -0.101209 0.560489 -0.0374507 2.33674 -0.206902 0.805451 -0.625793 0.421761 4.4968 -1.91061 1.54908 -1.14634 0.842457 2.44982 1.85727 0.886061 1.78141 0.473903 -2.06151 0.546719 -0.673084 0.191966 1.65763 0.18251 -0.210196 -11.0343 0.676524 -3.37371 0.241368 12.0346 0.193143 -0.906341 -66.1229 3.83912 -22.6091 1.32628 11.6703 1.24188 -7.86319 128.51 -35.8406 43.8577 -12.5123 -21.3883 -12.2985 15.3578 -24.3738 -98.0907 0.564264 -1.1218 -0.210783 0.657164 1.44173 1.65599 9.99564 0.75624 3.75218 0.82835 2.51608 -47.0157 0.820244 -15.021 0.476352 -8.96206 8.68563 -0.55825 3.321 -0.589513 1.65858 25.2085 4.71229 10.6398 3.79861 7.46378 -95.525 2.94796 -30.5423 2.45277 -18.0086 132.783 6.92102 48.1045 2.6492 7.66931 2.70407 18.6705 -1478.09 16.9055 -479.504 5.23773 9.44442 5.26004 -151.037 -268.211 10.9248 -98.2871 3.54287 11.4985 3.52746 -38.6485 725.064 98.3512 286.005 40.7072 79.0109 39.8884 127.03 1567.87 705.362 0.54907 -1.08969 -0.205956 0.639904 1.40017 1.61069 9.72263 0.735314 3.64955 0.805436 2.44718 -45.6919 0.797537 -14.5977 0.463182 -8.70949 8.46587 -0.542657 3.23598 -0.573037 1.6169 24.5284 4.58237 10.3512 3.69386 7.26082 -92.8252 2.86667 -29.6783 2.38509 -17.4989 129.14 6.7295 46.7836 2.57588 7.45714 2.62924 18.1572 -1436.7 16.4376 -466.072 5.09274 9.18333 5.11444 -146.803 -261.211 10.6195 -95.7081 3.44387 11.1769 3.42886 -37.6262 705.328 95.6385 278.201 39.5839 76.8313 38.7877 123.552 1524.75 687.518 -0.00058824 -0.0016396 0.00275183 0.000670366 -0.0126324 0.00475205 -0.0104757 0.0518986 -0.00277488 0.0794661 -0.000731452 -0.0703783 -0.0677265 -0.0246376 0.0705743 -0.0170879 -0.122709 -0.720242 -0.0468351 -0.796367 -0.0398456 0.0239236 2.1864 0.00529703 1.71324 0.0148 0.840302 -0.0489661 0.29604 0.0196867 0.179181 -0.136755 0.44648 -0.039573 0.163207 0.683697 0.168397 -0.00898768 -2.2211 -1.41195 -0.765282 -0.442447 1.46983 -0.43416 -0.271723 4.053 15.7731 1.48387 4.60144 17.438 4.59407 0.583489 0.670025 41.8357 0.172957 15.1525 32.7813 15.2684 0.0226846 -1.57808 -9.91428 -0.000651947 -0.00178783 0.00287886 0.000473726 -0.0119695 0.00450363 -0.0108735 0.0504511 -0.00292977 0.0772506 -0.000852155 -0.0724594 -0.0658457 -0.0253005 0.0686064 -0.0174227 -0.12375 -0.700235 -0.0470271 -0.774238 -0.039644 0.0198528 2.12545 0.00400112 1.66549 0.0136764 0.806498 -0.0476167 0.284318 0.0191224 0.172098 -0.138882 0.434027 -0.0404697 0.158655 0.664636 0.1637 -0.00941738 -2.24347 -1.37273 -0.772085 -0.43016 1.42884 -0.422104 -0.273555 4.03774 15.335 1.47531 4.47364 16.9534 4.46647 0.578308 0.586235 40.6696 0.146171 14.7301 31.8678 14.8428 0.0145513 -1.58523 -9.93767 -0.106913 -0.143646 -0.623673 1.0143 0.971745 -0.449049 -1.78028 0.00484608 -0.610684 0.0729971 -0.375003 -6.25828 -0.079242 -2.1524 0.236683 -1.31316 27.5075 0.509474 9.38245 0.484776 5.54546 36.556 -1.50757 12.4075 -0.228878 7.80694 -68.5328 -0.442076 -22.4516 1.87462 -13.5435 -22.1224 0.0382407 -7.51941 0.0123478 0.583758 0.0132551 -2.59909 -202.522 -1.71029 -68.9383 -0.581256 5.00433 -0.553753 -23.9182 -912.028 -12.0363 -308.841 -4.05589 -11.8473 -3.99798 -106.147 989.266 -22.5411 334.047 -7.3912 0.544817 -7.93074 114.183 -244.051 -1254.21 -0.107143 -0.14794 -0.597986 0.979422 0.958477 -0.441419 -1.75748 0.00470618 -0.602617 0.0709171 -0.369948 -6.26303 -0.0770819 -2.15218 0.229961 -1.31249 26.5615 0.494965 9.06115 0.470726 5.35491 35.4237 -1.46781 12.0239 -0.22435 7.56652 -67.1193 -0.430587 -21.9917 1.82145 -13.266 -21.7297 0.0371343 -7.38461 0.01199 0.567106 0.0128706 -2.55166 -200.746 -1.66367 -68.3074 -0.565408 4.86214 -0.538662 -23.6823 -882.737 -11.6942 -298.943 -3.94068 -11.5055 -3.88443 -102.759 959.751 -21.9521 324.088 -7.19842 0.49771 -7.72279 110.784 -239.119 -1231.76 -0.00203146 -0.00351017 -0.00360408 0.035744 -0.0013283 -0.0347102 -0.0377449 -0.0272967 -0.00419805 -0.0451639 -0.00340405 -0.154935 0.157088 -0.043923 0.142443 -0.00117972 0.131991 0.4907 0.0387242 1.00113 0.0851641 1.36189 1.37487 0.280315 0.653371 0.0941714 0.075085 -0.461673 -0.0828395 0.175575 -0.0345397 -0.515673 -0.246744 -0.0967527 -0.0967942 -0.408228 -0.0809411 0.0219419 -4.99297 3.33023 -1.50093 1.15965 3.01937 1.15683 -0.388306 -3.71243 -9.32312 -1.14282 -3.08807 -19.0132 -3.39969 -0.310938 39.0105 26.5124 9.72994 9.1983 12.6566 8.83327 0.851618 -6.23213 -30.0775 -0.00221451 -0.00397545 -0.00300148 0.0342509 -0.000385976 -0.0340271 -0.0388603 -0.0265497 -0.00480721 -0.0439277 -0.00374998 -0.162582 0.152744 -0.0466877 0.138501 -0.00353736 0.118797 0.477095 0.0344289 0.973435 0.0808054 1.31462 1.33677 0.269316 0.635219 0.0895647 0.0420668 -0.448938 -0.0908775 0.170684 -0.0397888 -0.520901 -0.239991 -0.100623 -0.0941418 -0.397053 -0.078727 0.0191194 -5.10805 3.23814 -1.54385 1.12759 2.93582 1.12484 -0.405741 -3.42868 -9.06465 -1.05003 -3.00245 -18.4872 -3.30547 -0.281405 37.7489 25.7776 9.39905 8.94334 12.305 8.58842 0.806859 -6.23569 -30.2178 -0.136947 -0.155297 -0.909022 0.764594 1.38437 -0.229143 -2.40887 0.136133 -0.825771 0.135316 -0.487462 -6.56361 -0.00745488 -2.24281 0.259988 -1.36518 36.9688 1.56659 12.8648 0.845473 7.72514 31.3808 -0.947149 10.3916 -0.365487 6.63259 -90.3606 1.08638 -30.5979 1.11238 -18.9237 -31.7289 1.1376 -10.7913 0.4111 1.10195 0.381655 -3.75482 -207.371 -0.157142 -70.3507 -0.0524865 5.40146 -0.0782013 -24.1951 -1128.22 -34.7515 -387.425 -12.5321 -20.1568 -11.5491 -136.899 966.592 -14.1216 322.388 -6.33873 -3.08019 -4.95248 107.198 -371.343 -1572.97 -0.134345 -0.153948 -0.880396 0.740021 1.34996 -0.224084 -2.35193 0.132226 -0.806162 0.131403 -0.475947 -6.44205 -0.00724459 -2.2008 0.252582 -1.33946 35.8643 1.52186 12.4813 0.821114 7.49468 30.4331 -0.921396 10.0774 -0.355998 6.43241 -87.961 1.05553 -29.7853 1.08056 -18.4204 -30.93 1.10493 -10.519 0.399305 1.07003 0.370688 -3.65971 -202.855 -0.152709 -68.8122 -0.0510059 5.24756 -0.0759945 -23.6621 -1095.13 -33.7602 -376.071 -12.1747 -19.5777 -11.2196 -132.894 938.028 -13.7433 312.854 -6.16761 -3.01038 -4.82008 104.024 -361.707 -1533.44 0.000680512 0.00206196 -0.011064 -0.0222538 0.194037 -0.0913508 0.0124064 -0.012249 0.00399372 -0.0370722 0.00678398 0.0950818 0.0171727 0.0316819 -0.104413 0.0473097 0.473839 0.70892 0.179487 1.05572 0.103217 -0.75863 -1.01648 -0.251482 -0.112795 -0.221554 -14.0012 0.510597 -4.13809 -0.393093 -2.42616 0.160984 -0.103381 0.0525203 -0.0338017 -0.312899 -0.0365498 0.0165924 3.14583 0.371285 1.04896 0.108675 -2.25497 0.113255 0.348486 -15.0961 -15.0122 -5.4905 -5.05979 -22.3598 -4.92974 -2.14716 -19.4603 -17.475 -6.47881 -6.14645 -1.99373 -5.99941 -2.15405 1.834 12.995 0.00087594 0.00255331 -0.0113 -0.0212168 0.187864 -0.088553 0.0138759 -0.0119159 0.00448918 -0.0360643 0.00696578 0.104327 0.0167106 0.0347706 -0.101576 0.0484062 0.472334 0.689744 0.178408 1.02717 0.102711 -0.730639 -0.988865 -0.242171 -0.109668 -0.214037 -13.5888 0.496779 -4.01491 -0.382395 -2.35375 0.171867 -0.10057 0.0561939 -0.0328824 -0.304392 -0.0355558 0.0178519 3.31597 0.361293 1.10581 0.105754 -2.1937 0.11021 0.367563 -14.9268 -14.6061 -5.42177 -4.92293 -21.7551 -4.79639 -2.11575 -18.8056 -17.0002 -6.26049 -5.97946 -1.93849 -5.83643 -2.08122 1.91301 13.4855 +7 0.237035 0.0404805 1.46258 0.702788 -0.317229 -1.27056 4.20416 0.144954 1.39835 0.0994239 0.829808 1.75482 0.0917365 0.727419 0.0496916 0.446769 -54.8937 2.19908 -18.8827 1.36241 -11.0234 27.0821 -0.579301 7.56245 -0.0502079 4.22122 22.8879 0.243357 6.89645 0.306306 3.92922 55.9158 1.33867 18.6291 0.457499 0.944355 0.452373 6.21208 56.9166 1.99009 22.0576 0.714712 1.08879 0.712937 9.4334 1545.29 -36.5086 526.869 -14.2992 -20.3895 -12.457 183.265 782.618 -8.86833 233.697 -3.67472 2.00465 -4.2661 59.7079 661.027 2099.38 0.230729 0.0399395 1.42171 0.683904 -0.309435 -1.23522 4.09022 0.140959 1.36045 0.0966868 0.80733 1.71884 0.0892103 0.711496 0.0483303 0.43694 -53.3692 2.13847 -18.3584 1.3249 -10.7172 26.3446 -0.563225 7.35706 -0.0487093 4.10673 22.2909 0.236687 6.71772 0.297915 3.82776 54.3911 1.30178 18.1212 0.444889 0.918352 0.439905 6.04271 55.6144 1.93529 21.5385 0.695028 1.05896 0.693302 9.20301 1502.46 -35.5025 512.268 -13.9051 -19.8285 -12.1138 178.187 761.208 -8.62189 227.311 -3.57275 1.9515 -4.14778 58.0819 642.947 2042.42 -0.128848 1.04535 2.9268 3.02433 1.09113 -6.30921 -2.34965 -0.386195 -1.20376 -0.433578 -1.06361 43.6375 -0.793637 13.553 -0.280128 7.49583 -117.568 6.3331 -38.5074 5.7857 -21.5826 114.77 -4.04423 32.7985 -0.645912 18.232 -74.1192 -3.30921 -30.8172 -2.57374 -21.1696 -31.6503 -3.49935 -14.3292 -1.50004 -3.94633 -1.62485 -7.38228 1372.3 -16.2445 436.903 -4.97944 -5.37029 -5.1346 131.879 3536.62 -115.083 1165.94 -40.2071 -105.634 -38.4066 380.253 3271.1 -49.1704 991.069 -45.3956 8.26097 -35.7855 259.291 -377.549 2406.38 -0.13693 0.988884 2.87183 2.91559 1.10483 -6.14887 -2.38838 -0.376037 -1.2053 -0.422345 -1.05532 41.8499 -0.772173 12.9842 -0.273013 7.17184 -114.832 6.15219 -37.6148 5.62066 -21.0912 111.114 -3.94411 31.7293 -0.636917 17.6276 -73.5416 -3.22234 -30.4564 -2.50576 -20.8797 -31.6985 -3.40723 -14.2431 -1.46016 -3.84394 -1.58157 -7.28306 1322.11 -15.8055 420.733 -4.84518 -5.23509 -4.99601 126.865 3449.06 -111.786 1137.12 -39.0566 -102.612 -37.3067 370.883 3171.39 -48.0356 960.549 -44.2184 7.86228 -34.8741 251.063 -375.332 2293.77 0.400184 -0.387662 1.2659 1.7606 1.1491 -1.16281 7.2517 0.259187 2.47291 0.192562 1.53678 -16.809 -0.0494422 -5.52269 -0.159459 -3.50953 -44.9083 2.52778 -14.7139 1.92859 -7.82934 67.6 6.02329 22.1366 4.56229 13.2443 -83.1507 -4.60382 -28.0822 -2.76218 -17.2504 98.684 2.50402 33.4117 0.810781 1.86627 0.845624 11.4831 -544.888 -1.12504 -179.932 -0.32056 -3.53958 -0.365883 -58.8242 1193.89 -37.8559 393.753 -12.8034 -29.8549 -12.5886 128.346 1947.9 122.573 642.368 44.7639 95.2834 42.6955 209.633 1194.1 1984.17 0.386184 -0.384406 1.23737 1.70604 1.12999 -1.13431 7.02586 0.251986 2.3961 0.187207 1.48919 -16.5083 -0.0481436 -5.42469 -0.155193 -3.44545 -43.7894 2.45695 -14.348 1.87481 -7.63773 65.6302 5.85761 21.4906 4.43633 12.8576 -81.3236 -4.47948 -27.4635 -2.68765 -16.8685 95.7373 2.43452 32.4153 0.788281 1.81444 0.822161 11.1414 -533.429 -1.09543 -176.159 -0.312167 -3.44485 -0.356268 -57.5985 1163.2 -36.7901 383.639 -12.4428 -29.0198 -12.234 125.055 1892.34 119.204 624.035 43.5337 92.6551 41.5219 203.642 1159.22 1917.01 0.0208836 0.0190862 0.155054 -0.319861 0.0851172 -0.0433771 0.350923 0.0226005 0.126815 0.0478474 0.0572033 0.834328 0.10957 0.350823 0.222298 0.163416 -6.71528 -0.053889 -2.22261 -0.0196733 -1.26371 -11.59 0.00555119 -3.82872 -0.201299 -2.01282 -5.81507 0.872245 -2.1487 0.833661 -1.56285 4.40432 0.189515 1.55098 0.0616737 0.40412 0.0617653 0.57274 27.0369 2.35475 10.5776 0.764355 4.78645 0.803121 4.58902 218.443 1.33854 72.5523 0.479193 0.660943 0.488237 24.0226 -315.151 -0.674803 -104.779 -0.749141 -4.38446 -0.317426 -34.8273 49.0846 221.09 0.0208206 0.0198795 0.149444 -0.309926 0.0806579 -0.0414561 0.345528 0.0219796 0.124747 0.0465412 0.0564886 0.839665 0.106551 0.350607 0.216203 0.164599 -6.50114 -0.0523355 -2.15164 -0.0190377 -1.22301 -11.2501 0.0055473 -3.71633 -0.195606 -1.95315 -5.5821 0.84825 -2.0651 0.810792 -1.50501 4.31862 0.184308 1.52014 0.0599791 0.393087 0.0600681 0.560935 26.9001 2.28988 10.4891 0.7433 4.6552 0.780998 4.53034 211.791 1.30016 70.3414 0.465462 0.640694 0.474289 23.2896 -306.094 -0.653487 -101.766 -0.727502 -4.26098 -0.307764 -33.8248 48.0295 216.969 0.0789282 0.104201 0.430021 -0.805923 0.229619 -0.160409 1.36063 -0.031852 0.477835 -0.0387632 0.2803 4.60901 0.0260988 1.72354 -0.0416297 1.07478 -17.7893 -0.765887 -5.62436 -0.597889 -3.01258 -29.0153 3.26104 -10.0525 1.77329 -6.16662 -15.9477 0.593565 -6.14999 0.0730825 -3.80136 17.4374 -0.268432 6.02231 -0.088586 -0.317723 -0.0902354 2.14368 150.342 0.567461 54.1679 0.19933 -0.857243 0.18978 20.7143 554.131 16.7948 178.718 5.97038 13.459 5.72542 55.7311 -784.908 54.9333 -268.749 17.6918 29.204 18.1207 -94.2254 198.21 974.724 0.0808833 0.11179 0.408135 -0.775054 0.206166 -0.150381 1.35834 -0.0309625 0.476425 -0.0376272 0.27967 4.70788 0.0254026 1.75143 -0.0403073 1.09048 -17.0912 -0.743885 -5.39963 -0.580316 -2.88727 -28.061 3.1739 -9.72382 1.72631 -5.96552 -14.9029 0.5793 -5.77836 0.0730259 -3.57473 17.257 -0.260935 5.95658 -0.086111 -0.308389 -0.087715 2.11814 151.076 0.552319 54.3028 0.194008 -0.829835 0.184725 20.6874 534.555 16.3134 172.348 5.79967 13.0653 5.56151 53.7078 -760.512 53.4682 -260.419 17.2211 28.4329 17.6378 -91.3197 195.307 964.277 -0.0103585 -0.00738397 -0.0786008 0.114737 -0.0560003 0.0494921 -0.186254 0.0446515 -0.0366511 0.0251198 -0.0162775 -0.330848 0.164188 -0.0779045 0.116286 -0.04324 2.92848 -0.0699587 1.14201 0.0866595 0.589218 4.31281 0.983347 1.14311 0.419112 0.491902 3.97777 -1.20613 1.35949 -0.688625 0.561943 -2.49287 0.394077 -0.606188 0.1511 0.220516 0.141987 -0.0444069 -10.8375 3.54013 -2.91577 1.24236 2.50558 1.1776 -0.492189 -82.003 1.00552 -30.4901 0.342831 -1.8512 0.24999 -12.278 121.761 18.8717 35.0701 6.10863 8.38568 6.24523 7.99588 -29.6026 -113.779 -0.0105371 -0.00830529 -0.0754671 0.110603 -0.0525948 0.0476073 -0.185255 0.0434105 -0.0370234 0.0244159 -0.0166666 -0.346007 0.159666 -0.0838583 0.113072 -0.0469263 2.82982 -0.0682379 1.10453 0.0841238 0.569287 4.17582 0.956168 1.10553 0.407372 0.474652 3.80161 -1.17302 1.2998 -0.669797 0.53305 -2.46099 0.383124 -0.601794 0.146906 0.214335 0.138043 -0.047313 -11.0628 3.44264 -3.01026 1.20815 2.43634 1.14517 -0.537024 -79.4097 0.981653 -29.5382 0.334605 -1.79745 0.244374 -11.9021 118.067 18.3501 33.9902 5.93979 8.15104 6.07263 7.73723 -29.1147 -112.569 0.226308 0.0271801 1.32047 0.67193 0.108875 -1.27689 3.97851 -0.0884529 1.36366 0.0789106 0.82391 1.18387 -0.0316696 0.621095 0.262309 0.31121 -50.463 -2.18121 -16.6095 -0.811794 -9.13919 24.0037 0.333736 7.7583 0.530402 4.2679 -7.96604 -0.924637 -2.60581 -0.248081 -1.74566 52.4485 -0.735589 17.8294 -0.277121 0.759656 -0.271267 6.18361 38.5471 -0.682501 17.7633 -0.254925 5.70064 -0.279746 9.29302 1446.45 44.6512 478.954 14.7949 17.785 14.4955 156.91 643.052 7.06214 210.175 1.41043 10.7976 2.25937 67.2638 614.576 1960.4 0.22039 0.0269717 1.28422 0.654155 0.10503 -1.24201 3.87258 -0.0860513 1.32733 0.0767792 0.801963 1.16323 -0.030808 0.608084 0.255214 0.305074 -49.0866 -2.12204 -16.1564 -0.789752 -8.88968 23.361 0.324732 7.55064 0.516076 4.1538 -7.7174 -0.899387 -2.52426 -0.241219 -1.69178 51.0437 -0.715615 17.3517 -0.269597 0.739131 -0.263902 6.01788 37.7506 -0.663931 17.3647 -0.247992 5.54646 -0.272141 9.06886 1407.08 43.4401 465.917 14.3936 17.3022 14.1023 152.639 625.764 6.87146 204.525 1.37244 10.5058 2.19838 65.4564 598.066 1908.15 0.000923733 0.00227442 -0.00071289 -0.0327725 0.132654 -0.0586462 0.0165017 0.0295141 0.00822871 0.0366454 0.0111394 0.102081 0.100223 0.0425483 0.149321 0.0591319 0.0326815 -0.411294 -0.0423104 -0.298036 -0.0820668 -1.23212 0.391656 -0.411225 0.613214 -0.288402 -9.64641 0.0530876 -3.21271 -0.00806266 -2.14931 0.215016 0.253081 0.0952353 0.0855509 0.314268 0.087207 0.0489904 3.34001 2.15726 1.29751 0.728466 3.21392 0.73594 0.564378 -1.03308 8.3475 0.734453 2.68026 6.04786 2.71245 0.909638 -34.803 7.22799 -11.6235 2.0998 11.4295 2.38574 -3.88999 2.4736 15.4486 0.00105133 0.00259599 -0.00105622 -0.0315212 0.128302 -0.0568059 0.0173559 0.0286928 0.00844057 0.0356263 0.0110961 0.107518 0.0974327 0.0441289 0.145163 0.0591491 0.039143 -0.399791 -0.0386484 -0.28968 -0.0782696 -1.1914 0.380816 -0.397629 0.596181 -0.279074 -9.35364 0.0516206 -3.11518 -0.00779444 -2.08458 0.220286 0.246038 0.0963622 0.0831702 0.305528 0.0847804 0.0489036 3.42511 2.0972 1.32086 0.708186 3.12442 0.71545 0.568571 -1.15393 8.11403 0.663587 2.60527 5.8783 2.63658 0.867151 -33.7125 7.02798 -11.2592 2.04176 11.1121 2.31973 -3.76805 2.50118 15.6263 -0.172315 -0.130602 -1.11953 0.16513 0.636347 0.548069 -2.99248 0.042909 -0.937683 -0.038097 -0.5299 -5.44633 -0.200756 -1.77429 -0.0827305 -1.03644 47.73 0.201377 15.7185 -0.0152754 9.27685 6.49916 0.602191 1.75024 0.153562 1.07909 -43.3664 -1.12383 -15.4015 -0.486441 -10.2376 -38.9889 0.3176 -12.5126 0.200108 -0.403813 0.136682 -3.85949 -170.516 -4.25916 -56.029 -1.52181 -1.78792 -1.46563 -18.0442 -1526 -8.15278 -504.98 -0.464981 -4.27018 -2.24593 -166.083 191.699 13.8799 56.2387 6.12549 4.55237 5.28302 13.0857 -451.578 -1715.42 -0.167159 -0.126151 -1.08899 0.161253 0.61723 0.533179 -2.9058 0.0417195 -0.910459 -0.0370141 -0.51447 -5.27723 -0.195115 -1.71906 -0.0803961 -1.00408 46.4106 0.195869 15.284 -0.0146916 9.02055 6.33185 0.585797 1.70624 0.149614 1.05197 -42.1078 -1.09233 -14.9554 -0.472754 -9.94194 -37.8721 0.308812 -12.1538 0.194541 -0.392364 0.132894 -3.74857 -165.394 -4.13947 -54.3442 -1.47905 -1.73748 -1.42445 -17.5001 -1483.63 -7.92726 -490.961 -0.452884 -4.15392 -2.18393 -161.473 186.619 13.5004 54.7624 5.9575 4.43181 5.13846 12.7537 -438.715 -1666.13 0.0534171 0.0347986 0.46869 0.398614 -0.448507 -0.532223 0.945101 0.127793 0.321384 0.0152946 0.173237 1.46958 0.319699 0.505252 0.0626584 0.277897 -17.6796 0.538557 -5.76137 0.292891 -3.92293 15.1582 0.122658 5.32721 1.99765 3.03204 31.3898 -3.65135 10.698 -2.20716 6.1678 12.5797 1.14103 4.25685 0.401175 0.157269 0.407774 1.45859 47.0799 6.86923 16.0341 2.32178 1.37035 2.38146 5.56409 499.803 -9.70227 164.632 -3.11538 -4.61647 -2.83299 53.1841 432.697 4.13235 149.681 4.4803 39.499 2.15281 53.6229 148.95 550.189 0.0509716 0.0314961 0.45778 0.385515 -0.432282 -0.518587 0.910358 0.124248 0.309612 0.0148276 0.166699 1.37867 0.310852 0.474488 0.0608465 0.260112 -17.2293 0.523558 -5.61503 0.284581 -3.82248 14.6994 0.118773 5.16665 1.942 2.94014 30.3877 -3.55057 10.3573 -2.1465 5.97019 12.1553 1.10937 4.1135 0.390046 0.152529 0.396464 1.40962 44.6979 6.67913 15.2299 2.25753 1.33076 2.31555 5.28952 486.707 -9.43199 160.324 -3.02854 -4.48485 -2.75397 51.7963 419.978 4.00868 145.289 4.35322 38.3989 2.09013 52.0551 144.151 531.002 -0.774611 1.56488 0.24723 -1.02536 -1.28289 -2.53065 -13.7169 -0.972858 -4.76511 -0.938831 -3.25468 65.6137 -0.997517 21.4412 -0.503029 12.8431 -10.163 1.44132 -3.53128 1.24903 -2.04027 -39.3073 -7.38876 -15.4562 -5.54911 -10.9176 85.0566 -1.71786 25.1552 -1.48308 14.7716 -182.195 -8.9226 -62.6057 -3.33164 -8.7718 -3.37583 -22.0485 2063.07 -20.5075 679.306 -6.41529 -9.78959 -6.46195 220.999 313.58 -29.0028 107.624 -8.72489 -24.9644 -9.28066 38.0037 -1130.35 -154.135 -424.137 -68.7423 -116.024 -63.81 -174.882 -2151.18 -879.949 -0.752655 1.52272 0.239218 -0.995871 -1.24924 -2.4599 -13.3325 -0.945889 -4.63164 -0.912794 -3.16362 63.8212 -0.969874 20.8556 -0.489069 12.4923 -9.85754 1.40155 -3.42545 1.21461 -1.97886 -38.1978 -7.18342 -15.021 -5.39488 -10.6109 82.7629 -1.66986 24.4792 -1.4417 14.375 -177.109 -8.67527 -60.8585 -3.23929 -8.52854 -3.28226 -21.4333 2006.45 -19.9392 660.665 -6.23751 -9.51787 -6.28287 214.936 304.402 -28.2026 104.478 -8.48424 -24.2765 -9.02464 36.8957 -1098.64 -149.853 -412.254 -66.8334 -112.8 -62.0378 -169.991 -2091.25 -853.627 -0.00205497 -0.0033199 -0.00477553 0.0407604 -0.00880883 -0.0351844 -0.0360094 -0.0255213 -0.0135067 -0.0301333 -0.00827218 -0.142072 0.260927 -0.0503259 0.211247 -0.0301729 0.204929 0.218783 0.0552991 0.498327 0.0259498 1.55648 1.02529 0.548674 0.740439 0.358018 0.580059 -4.87207 0.130938 -2.823 0.0590633 -0.467642 -0.22043 -0.169363 -0.0957276 -0.26034 -0.097865 -0.0661229 -4.47935 5.43566 -1.55571 1.7403 4.40031 1.83016 -0.560988 -6.68255 -4.80489 -1.94767 -1.24243 -10.9209 -1.53792 -0.45688 44.6368 20.0809 15.5087 8.07007 14.4845 7.11299 5.60944 -5.38247 -26.436 -0.00214306 -0.0035792 -0.00427329 0.0393034 -0.00799885 -0.0344161 -0.0362577 -0.0248172 -0.0135519 -0.0293025 -0.00829789 -0.145447 0.25366 -0.0513718 0.205361 -0.0308033 0.191143 0.212633 0.0510478 0.484406 0.0235821 1.507 0.996564 0.531323 0.719703 0.346764 0.545013 -4.73652 0.120974 -2.74447 0.0536156 -0.465391 -0.214349 -0.168274 -0.0930834 -0.253162 -0.0951613 -0.0655162 -4.50741 5.28427 -1.56339 1.69183 4.27771 1.77918 -0.562419 -6.31969 -4.66984 -1.83411 -1.20742 -10.6158 -1.4947 -0.424112 43.2765 19.5185 15.0373 7.84411 14.0789 6.91372 5.43975 -5.32533 -26.2433 -0.0772156 -0.105443 -0.401816 0.834156 -0.250636 0.12636 -1.28841 0.0129066 -0.406817 0.0242198 -0.212413 -4.61061 -0.0470317 -1.42891 0.0311882 -0.71619 17.696 0.523369 5.64827 0.516178 3.21191 30.0572 -3.20315 10.3442 -1.25038 6.3571 17.3927 -1.44826 6.45847 -0.739272 4.1958 -16.021 0.105346 -5.15509 0.0350757 0.186029 0.0392055 -1.59254 -149.38 -1.01639 -47.4806 -0.345407 0.612355 -0.317659 -14.2771 -586.428 -12.0712 -190.007 -4.07631 -12.1418 -4.10802 -59.715 813.34 -53.9805 277.213 -17.0185 -18.7271 -18.1723 96.3369 -176.801 -914.457 -0.0780118 -0.110134 -0.382916 0.804788 -0.231299 0.118514 -1.27707 0.0125451 -0.403671 0.0234891 -0.211418 -4.64669 -0.0457572 -1.44393 0.0301435 -0.729146 17.0352 0.508514 5.43484 0.501317 3.08864 29.1138 -3.11654 10.0207 -1.21757 6.15863 16.4767 -1.409 6.13453 -0.72031 3.99216 -15.7793 0.102395 -5.07969 0.0340931 0.18038 0.0381076 -1.57092 -148.766 -0.988842 -47.3402 -0.336043 0.591503 -0.30906 -14.2732 -566.438 -11.729 -183.493 -3.96081 -11.7931 -3.99171 -57.6424 788.851 -52.5228 268.88 -16.5596 -18.2407 -17.6814 93.4497 -173.58 -900.401 0.016375 0.0283047 0.0262226 -0.283777 0.032393 0.273795 0.304404 0.022987 0.0972101 0.0537206 0.0560624 1.25017 0.217461 0.431675 0.291605 0.268659 -0.955854 -0.584963 -0.264713 -0.896896 -0.0664194 -10.8109 0.00100668 -3.594 0.257645 -2.25669 -2.08501 -0.989941 -0.513424 -2.03401 -0.297881 4.15947 0.211416 1.35203 0.0590391 0.491125 0.0546854 0.427425 40.297 4.6229 13.7525 1.55851 6.19746 1.58099 4.79651 26.8406 11.1629 7.96273 4.16082 17.0882 4.40206 2.00142 -309.662 -1.77253 -103.405 0.378887 3.61957 -0.406381 -34.5275 50.273 242.69 0.0178843 0.0321345 0.021372 -0.27179 0.0240705 0.268493 0.313696 0.0224034 0.100474 0.0523198 0.0581233 1.31346 0.211538 0.452382 0.283651 0.280851 -0.851135 -0.568295 -0.230942 -0.871586 -0.0481098 -10.4332 0.00236187 -3.46806 0.251544 -2.17795 -1.77365 -0.962591 -0.414578 -1.9775 -0.23879 4.20429 0.20604 1.36836 0.0575615 0.478309 0.0533349 0.433816 41.259 4.49698 14.0648 1.51607 6.02841 1.53792 4.89505 24.6128 10.8449 7.24058 4.04263 16.606 4.27721 1.77433 -299.598 -1.69718 -100.039 0.377863 3.53897 -0.385994 -33.4003 50.3255 243.951 -0.132232 -0.155029 -0.827258 0.803528 1.00005 -0.194839 -2.32838 0.115822 -0.707145 0.00961905 -0.407455 -6.56526 -0.00715134 -2.03069 -0.199265 -1.17096 33.6287 1.63353 11.1917 1.01944 6.62341 32.968 -1.15752 10.5407 -0.9128 6.41848 -65.3279 -2.12239 -22.78 -1.99735 -14.7697 -30.6794 0.961235 -9.63552 0.343138 0.00181019 0.341802 -2.80452 -207.559 -0.15076 -65.9415 -0.0501714 -4.25591 -0.0741798 -19.6548 -1026.14 -35.8535 -341.977 -13.1394 -23.4294 -12.1966 -113.969 1015.37 -18.175 330.922 -6.95145 -14.1004 -5.75935 105.359 -359.122 -1538.5 -0.130269 -0.154898 -0.799772 0.776674 0.978379 -0.191313 -2.27814 0.112466 -0.692371 0.00922191 -0.399101 -6.46909 -0.00694976 -2.00318 -0.193719 -1.15584 32.5949 1.58674 10.8475 0.989976 6.41922 31.9512 -1.12623 10.214 -0.88818 6.21926 -63.6968 -2.06264 -22.2089 -1.94145 -14.3963 -29.949 0.933342 -9.40894 0.333191 0.000659265 0.331887 -2.74063 -203.573 -0.14651 -64.7064 -0.0487571 -4.13744 -0.0720878 -19.3101 -995.442 -34.8275 -331.745 -12.7636 -22.754 -11.8476 -110.558 984.93 -17.6904 320.979 -6.7662 -13.726 -5.60715 102.178 -350.173 -1501.91 0.000356734 0.00107702 -0.005757 -0.0116228 0.101058 -0.0475242 0.00650173 0.00951792 0.0021098 0.00505583 0.00284868 0.0496631 0.0863158 0.0196856 0.0794687 0.02383 0.246566 -0.000456905 0.0941107 0.231327 0.0512135 -0.396221 -0.649395 -0.128724 -0.158624 -0.113675 -7.29208 -0.360461 -2.67013 -0.236294 -1.81533 0.0843587 0.0803788 0.0276637 0.0265826 0.0427395 0.0264775 0.00904518 1.64312 1.86485 0.615671 0.616554 1.71713 0.630781 0.253531 -7.85549 0.00146477 -2.87215 0.0569612 -4.90762 0.0627977 -1.12214 -10.1638 -11.1568 -3.33888 -3.84464 -2.74934 -3.80818 -1.07718 0.961009 6.79757 0.000458746 0.00133359 -0.0058808 -0.0110813 0.0978416 -0.046068 0.00726845 0.00926061 0.00236786 0.00492052 0.00296242 0.0544904 0.0839785 0.0212134 0.077319 0.0244262 0.245804 -0.000426135 0.0935368 0.22509 0.051022 -0.381603 -0.631759 -0.123932 -0.154289 -0.109804 -7.07721 -0.350683 -2.59201 -0.229867 -1.76266 0.0900336 0.0782058 0.0295755 0.025864 0.0415957 0.0257618 0.00969251 1.73195 1.81435 0.643515 0.599859 1.67068 0.613701 0.261554 -7.76783 0.00103609 -2.83613 0.0552861 -4.7753 0.0609683 -1.10571 -9.82191 -10.8538 -3.22608 -3.74023 -2.6742 -3.70477 -1.04045 1.00218 7.05341 +8 0.333187 -0.0782162 2.00921 2.77851 -0.568904 -2.61577 5.87753 0.371822 2.09834 0.271325 1.22364 -3.55962 0.397652 -1.22226 0.2941 -0.690248 -75.5529 2.55974 -23.5225 2.42005 -14.4511 106.907 -1.00915 37.5937 -1.85744 23.8463 40.51 -0.313494 13.3161 -0.674396 7.90144 78.0299 3.37098 27.2681 1.1894 2.49297 1.18263 9.95052 -117.272 8.56928 -39.8796 2.95578 6.31854 2.96161 -13.8331 2128.21 -41.4724 679.311 -15.119 -38.2762 -12.5354 206.884 3087.8 -10.409 1071.11 -5.28813 -24.0684 -3.80376 386.985 921.617 2447.42 0.317199 -0.0926013 1.96813 2.68706 -0.525589 -2.55123 5.6551 0.361387 2.02029 0.263633 1.17766 -3.81867 0.38651 -1.30778 0.285689 -0.743013 -73.7374 2.4866 -22.9636 2.35054 -14.1073 103.672 -0.98379 36.4602 -1.80941 23.1301 38.3965 -0.306182 12.6151 -0.65758 7.48265 75.3424 3.2764 26.337 1.15606 2.42237 1.14947 9.61605 -121.752 8.32916 -41.3545 2.87295 6.13782 2.87863 -14.3121 2074.53 -40.2809 662.258 -14.6854 -37.1688 -12.1737 201.744 2997.1 -10.1698 1039.7 -5.15791 -23.4665 -3.71521 375.673 891.446 2351.78 0.285079 -0.270056 0.873055 1.18072 1.3252 -1.04671 5.06933 0.259857 1.79233 0.314149 1.21988 -11.42 0.0333158 -3.54866 -0.00401384 -1.8544 -35.0554 2.92487 -11.8646 2.40408 -6.41622 44.8425 4.9744 14.028 3.41757 9.31523 -89.2913 -0.511904 -29.889 -0.711699 -18.0663 67.7213 2.43621 23.5523 0.82835 2.97199 0.850187 8.40966 -360.685 0.585646 -114.895 0.128458 -0.221083 0.217734 -34.8186 1054.37 -55.0872 355.271 -17.8367 -45.1037 -18.0135 120.871 1278.41 105.426 410.407 32.735 73.0147 32.6521 125.331 804.508 1325.19 0.274343 -0.269237 0.855204 1.14194 1.29912 -1.02123 4.90351 0.252516 1.73414 0.305245 1.1809 -11.2434 0.032259 -3.49707 -0.00406129 -1.83115 -34.2106 2.84248 -11.5781 2.33629 -6.26431 43.4841 4.83351 13.6002 3.32063 9.03289 -87.1737 -0.498898 -29.18 -0.692786 -17.6374 65.6183 2.36745 22.8235 0.80496 2.88785 0.826175 8.1508 -353.627 0.566613 -112.692 0.123961 -0.218288 0.21077 -34.1824 1027.68 -53.5338 346.271 -17.3334 -43.8305 -17.5055 117.804 1240.77 102.446 398.288 31.8073 70.9486 31.7268 121.603 780.192 1277.3 0.708665 -1.23287 1.2801 7.33646 7.67744 -5.12204 12.7466 0.955671 4.3332 0.698543 2.75612 -53.8813 -0.120175 -17.6449 -0.119108 -10.5428 -45.8149 10.8585 -14.9742 6.62833 -9.27495 281.418 20.1701 94.962 12.9705 57.7357 -555.954 -1.93775 -182.113 -1.34766 -108.729 173.028 8.93931 58.462 2.78889 6.54764 2.97529 20.0054 -1751.19 -2.78113 -577.037 -0.94518 -2.88973 -0.887813 -187.93 1221.56 -185.243 402.242 -65.0425 -112.991 -63.0305 130.813 8106.44 415.994 2727.24 145.389 280.908 140.48 926.403 2091.07 1437.76 0.663217 -1.26129 1.29613 7.081 7.57174 -5.00961 12.1618 0.928504 4.13586 0.67863 2.63297 -53.7501 -0.117324 -17.6101 -0.116585 -10.5237 -45.4675 10.5465 -14.8672 6.43769 -9.20861 272.677 19.6086 92.0156 12.6041 55.9463 -544.529 -1.89581 -178.394 -1.31801 -106.515 166.155 8.68549 56.1487 2.7096 6.36123 2.89081 19.2197 -1732.3 -2.71447 -570.928 -0.922392 -2.82657 -0.866706 -186.018 1204.22 -179.911 396.61 -63.1719 -109.735 -61.2165 129.033 7864.84 404.428 2646 141.348 273.004 136.574 898.835 2014.48 1288.18 -0.190668 -0.129365 -1.35016 -0.0048936 1.38832 0.592596 -3.17854 -0.0094862 -1.04454 0.00294254 -0.61643 -5.52071 -0.115579 -1.72846 0.0462984 -0.987954 58.64 0.666711 20.1655 0.316423 12.0263 -0.151187 1.14486 0.0888112 0.878108 0.289732 -95.3534 2.3041 -31.3642 2.51036 -18.644 -39.7874 -0.0864271 -13.1438 -0.0145736 -0.0167647 -0.0270308 -4.3029 -177.484 -2.49014 -56.7825 -0.842401 0.920817 -0.857467 -17.3279 -1909.32 -15.9493 -650.578 -5.63347 -8.91609 -4.75084 -225.816 -3.87393 20.7517 1.22911 7.485 15.915 6.5965 2.11279 -442.832 -1848.94 -0.184093 -0.12241 -1.31635 -0.00189941 1.34461 0.578113 -3.07989 -0.00921859 -1.01206 0.00289569 -0.597215 -5.2957 -0.112382 -1.65652 0.0451126 -0.946104 57.097 0.648496 19.6341 0.307935 11.7096 -0.0951707 1.11367 0.10382 0.854253 0.292435 -92.5373 2.24071 -30.4367 2.44144 -18.092 -38.5984 -0.0839935 -12.7506 -0.0141554 -0.0160159 -0.0262695 -4.17399 -171.027 -2.42126 -54.695 -0.819103 0.897377 -0.833751 -16.6758 -1858.27 -15.5131 -633.175 -5.47943 -8.67538 -4.62105 -219.769 -2.82695 20.1863 1.51179 7.28108 15.4826 6.4169 2.16216 -429.852 -1792.87 0.00918536 0.0155976 0.0209352 -0.167777 -0.0216909 0.161319 0.160357 -0.0158473 0.0528268 -0.0192625 0.0350069 0.699046 0.0894856 0.241142 0.100894 0.155239 -0.846819 0.802481 -0.322679 1.31369 -0.213037 -6.0387 1.19506 -1.76081 0.869542 -1.07712 1.60623 5.47498 0.183429 4.4398 -0.01835 2.06354 -0.134508 0.682904 -0.0482798 -0.162427 -0.0455637 0.224526 22.8982 1.93071 7.81052 0.669241 2.18231 0.669091 2.72367 26.1768 -16.658 9.58323 -5.5956 -27.2878 -5.67281 3.73981 -163.34 20.7539 -49.9462 8.07946 15.1123 7.18216 -13.7222 23.5038 127.078 0.00987949 0.0175686 0.0180459 -0.161164 -0.0250329 0.158182 0.164004 -0.0154088 0.0540643 -0.0187172 0.0356678 0.731602 0.0870338 0.251787 0.0981659 0.161356 -0.775411 0.780678 -0.297673 1.2779 -0.197406 -5.83669 1.1628 -1.70036 0.846062 -1.04025 1.70151 5.32515 0.224955 4.31838 0.0102268 2.07537 -0.130787 0.687021 -0.0469446 -0.157828 -0.044303 0.226008 23.3857 1.87781 7.96848 0.650904 2.12329 0.65076 2.77326 24.456 -16.2054 8.98414 -5.44356 -26.5443 -5.51864 3.52386 -158.202 20.194 -48.3565 7.86111 14.7045 6.98834 -13.2722 23.4412 127.334 0.306951 -0.33922 0.79081 1.20609 1.40751 -0.858874 5.44713 0.179691 2.07001 0.151175 1.38234 -14.6947 -0.291485 -4.71486 -0.0717562 -2.61202 -29.6018 0.671489 -9.19676 0.699073 -4.89951 45.3879 0.158643 16.1312 2.18249 10.574 -100.995 -1.0673 -33.6875 0.336963 -20.5601 72.5889 1.67988 26.4952 0.626526 1.42441 0.63577 10.3929 -476.109 -6.35218 -154.821 -2.16198 -1.66752 -2.09839 -49.0562 830.201 -9.4831 264.776 -2.26778 -10.7104 -2.76874 80.3157 1281.9 6.67754 446.488 -0.826307 46.2875 2.30525 161.924 860.115 1368.49 0.296246 -0.335411 0.773856 1.16814 1.37798 -0.837848 5.27727 0.174685 2.00637 0.146954 1.34026 -14.4098 -0.283525 -4.62499 -0.069874 -2.56415 -28.8777 0.652052 -8.97399 0.679107 -4.78323 44.0502 0.153501 15.6577 2.12143 10.2652 -98.5477 -1.03813 -32.8714 0.327248 -20.0611 70.4149 1.63311 25.7071 0.609105 1.38468 0.618093 10.0871 -465.592 -6.17868 -151.423 -2.10293 -1.62363 -2.04108 -47.9944 809.057 -9.20408 258.06 -2.19961 -10.402 -2.68652 78.2976 1244.97 6.47931 433.649 -0.808498 44.995 2.23699 157.284 834.887 1321.49 -0.0113564 -0.00928567 -0.0861926 0.154196 -0.0528045 0.0381587 -0.202832 0.0531851 -0.0863445 0.149713 -0.040516 -0.422129 0.0960732 -0.218098 0.571309 -0.107165 3.27893 -0.18689 1.07229 -0.215749 0.601729 5.49418 -1.58156 1.81992 -1.10437 1.06092 3.81535 2.50488 1.04951 2.14884 0.634625 -2.68791 0.465226 -1.06149 0.151488 1.31223 0.163935 -0.463885 -13.9353 2.08063 -6.32455 0.663517 12.3752 0.734229 -3.24289 -93.8425 3.37935 -30.9401 1.25292 3.97593 1.36265 -10.043 147.06 -27.9932 48.8522 -9.20182 -19.4202 -9.37239 16.1255 -31.5781 -129.379 -0.0117745 -0.0108238 -0.0822786 0.148543 -0.0483459 0.036207 -0.203713 0.0517286 -0.0861368 0.145631 -0.0407088 -0.449476 0.0934581 -0.225136 0.555778 -0.112049 3.15991 -0.182011 1.03312 -0.210044 0.579213 5.31894 -1.53883 1.7618 -1.0746 1.02687 3.60096 2.43635 0.984042 2.09014 0.595155 -2.67112 0.452485 -1.05146 0.147337 1.27646 0.159447 -0.457596 -14.3982 2.02399 -6.43375 0.645451 12.0387 0.71425 -3.24882 -90.723 3.29132 -29.9085 1.22017 3.8709 1.3269 -9.70574 142.604 -27.237 47.3711 -8.95324 -18.8968 -9.11921 15.6358 -31.2149 -128.868 -0.23669 -0.0182147 -1.3823 -0.766916 -0.0401437 1.34582 -4.05 -0.0678076 -1.32545 -0.00181465 -0.825845 -0.73687 -0.0583918 0.0783377 0.0641728 0.221857 56.1622 0.385579 17.2786 0.981873 9.27028 -28.8725 3.48878 -9.98545 1.30121 -5.87983 3.05737 0.872586 1.3315 1.13888 1.27383 -52.0385 -0.606628 -17.178 -0.224055 -0.0557604 -0.178515 -5.61379 -23.2778 -1.26099 -0.793685 -0.388182 1.37506 -0.296738 4.45619 -1710.53 -10.2788 -542.77 -3.29196 -23.251 -2.49635 -163.637 -815.915 62.1483 -279.08 20.437 21.5231 21.9207 -97.8414 -594.531 -1925.87 -0.228372 -0.0133988 -1.34781 -0.741752 -0.0463121 1.31057 -3.92233 -0.0658948 -1.28354 -0.0017299 -0.799818 -0.623624 -0.0567065 0.107116 0.0624551 0.234315 54.6783 0.375179 16.8244 0.954967 9.02859 -27.9961 3.39241 -9.68316 1.2657 -5.70146 3.23742 0.848402 1.38305 1.1076 1.29182 -50.4609 -0.589523 -16.6565 -0.217744 -0.0539126 -0.173472 -5.4429 -20.6341 -1.2246 -0.105287 -0.376929 1.33826 -0.288042 4.55494 -1664.49 -9.99928 -528.195 -3.2027 -22.6122 -2.42914 -159.264 -791.818 60.4327 -270.848 19.8729 20.9376 21.3152 -94.962 -576.867 -1865.34 0.0124947 0.0231013 0.0131459 -0.193611 0.0161097 0.202451 0.221428 -0.0196654 0.0799373 -0.0549892 0.0645367 0.98991 0.302715 0.3335 0.258384 0.204736 -0.534254 0.368041 -0.245479 1.18112 -0.260746 -7.58919 1.5384 -2.55218 0.960939 -1.51384 -1.03164 -2.12307 0.173044 -1.14186 0.42433 2.90429 -0.166677 1.02404 -0.07232 -0.472214 -0.0708845 0.376725 31.2701 6.33407 10.5064 2.12581 5.40709 2.12576 3.57327 16.8017 -7.80298 7.04114 -2.47866 -25.1243 -2.36784 3.31141 -223.546 27.8635 -75.5603 10.1158 17.1048 9.42883 -25.5641 33.75 173.165 0.0131292 0.0248208 0.0103626 -0.185961 0.0117954 0.198147 0.223779 -0.0190784 0.080573 -0.0534013 0.0644876 1.01161 0.294296 0.340676 0.251201 0.208945 -0.467819 0.358125 -0.221406 1.14851 -0.243043 -7.33287 1.49671 -2.46576 0.935079 -1.46222 -0.871045 -2.06351 0.212422 -1.1097 0.439183 2.89725 -0.161694 1.02033 -0.0701822 -0.458573 -0.0687823 0.374636 31.4264 6.1579 10.5571 2.06667 5.25676 2.06663 3.58876 15.2341 -7.59278 6.47742 -2.412 -24.4306 -2.30421 3.09593 -216.425 27.1107 -73.1504 9.8431 16.6464 9.17488 -24.7454 33.4502 172.045 0.223768 -0.0898646 1.03009 0.911109 0.953268 -1.33861 3.97214 0.161748 1.44214 0.202729 0.941593 -3.89146 0.0184927 -0.900983 0.0610604 -0.264789 -38.8367 1.72027 -13.2529 1.45062 -7.57114 34.6687 4.04365 11.0093 1.63471 6.95357 -66.9426 0.888204 -21.8257 -0.393333 -12.7983 52.9289 1.45985 18.7228 0.531959 1.8917 0.518734 6.96021 -125.721 0.393027 -33.4242 0.143106 1.24556 0.134792 -5.56988 1097.73 -31.4346 372.831 -10.6025 -25.3499 -10.5474 129.296 989.842 81.0986 320.043 28.4977 34.4785 26.4696 99.8889 627.054 1523.22 0.216418 -0.0901856 1.00406 0.883423 0.931484 -1.30289 3.85196 0.157261 1.39879 0.197069 0.913457 -3.84411 0.0179752 -0.896199 0.0592769 -0.269578 -37.8089 1.67257 -12.902 1.41025 -7.37139 33.6625 3.93122 10.6889 1.58901 6.75161 -65.2517 0.863395 -21.2758 -0.382924 -12.4767 51.3733 1.41935 18.1743 0.517206 1.83891 0.504349 6.75736 -123.539 0.382027 -32.9323 0.139104 1.20908 0.13102 -5.56057 1068.24 -30.5629 362.813 -10.3084 -24.6441 -10.2548 125.819 961.563 78.8443 310.889 27.7057 33.5157 25.7337 97.0246 608.896 1476.33 -1.14921e-05 -1.3735e-05 -6.01272e-05 0.000123346 -3.77501e-05 2.5967e-05 -0.000180555 0.110256 0.00229278 0.243605 -0.0384205 -0.000447033 -0.00347954 -0.0153649 0.346448 -0.0432035 0.00259873 -0.28353 0.0632804 -0.551861 0.184251 0.00483749 -2.39927 -0.203483 -2.1495 -0.0198501 0.00282374 3.70962 -0.327144 2.94374 -0.337863 -0.0022966 0.976373 0.0200693 0.326347 2.15724 0.375576 0.0266134 -0.0127057 -0.0729346 -0.323171 0.00492687 7.26169 0.0366051 -0.333848 -0.0814928 5.83439 -1.31158 2 11.3561 1.83347 -1.32596 0.140155 -45.9991 -3.88525 -16.1732 -41.2108 -16.5004 -4.11911 -0.026516 -0.104284 -6.05533e-06 -1.23961e-06 -7.03559e-05 0.000131011 -5.58581e-05 3.19535e-05 -0.000130227 0.107203 0.00224451 0.236858 -0.037347 -0.000180716 -0.00338302 -0.0148545 0.336852 -0.0419557 0.00277151 -0.275676 0.0616096 -0.536574 0.179198 0.00491597 -2.33281 -0.197775 -2.08996 -0.0192559 0.00338024 3.60688 -0.31787 2.86221 -0.328377 -0.0018316 0.949331 0.0196483 0.317309 2.09749 0.365174 0.025922 -0.00703116 -0.0709113 -0.31244 0.00479141 7.06056 0.0355923 -0.324005 -0.0842723 5.67276 -1.27694 1.9446 11.0416 1.78268 -1.2898 0.140347 -44.7249 -3.77626 -15.7252 -40.0693 -16.0433 -4.00454 -0.0222271 -0.0814824 -0.114837 -0.147634 -0.719033 0.947525 1.29816 -0.425402 -1.98463 0.0592701 -0.57437 0.0352118 -0.324466 -6.19811 -0.19947 -1.84702 0.00275929 -1.12662 31.4223 0.211353 11.1889 -0.00682545 6.7877 36.2168 -0.331188 11.6167 0.659132 7.33289 -87.0133 -1.35325 -28.7198 -0.73559 -16.9168 -25.6567 0.468737 -7.83131 0.221743 0.2501 0.187829 -2.13423 -194.203 -4.21644 -60.2021 -1.39206 -0.00830649 -1.38287 -16.9669 -1030.98 -7.24447 -360.068 -3.02953 -2.16961 -2.71902 -131.229 1038.95 4.50967 338.972 -3.83023 20.0356 -0.473512 107.856 -294.636 -1324.28 -0.113419 -0.147829 -0.694506 0.917209 1.26894 -0.416143 -1.9447 0.057547 -0.563539 0.0341375 -0.318568 -6.1153 -0.194002 -1.82556 0.00259181 -1.11326 30.4491 0.204717 10.8444 -0.00730362 6.57869 35.1334 -0.324341 11.268 0.639169 7.11305 -84.8233 -1.31589 -27.998 -0.715489 -16.4926 -25.0744 0.455058 -7.65773 0.215334 0.242327 0.182364 -2.08993 -190.667 -4.10083 -59.1505 -1.35388 -0.00996527 -1.34496 -16.7032 -1000.13 -7.02637 -349.323 -2.9399 -2.09462 -2.63814 -127.332 1008.6 4.33887 329.052 -3.74088 19.4471 -0.476783 104.688 -287.571 -1294.07 0.00154428 0.00400057 -0.0176854 -0.0434016 0.329656 -0.147853 0.0270098 0.000214847 0.00774637 -0.0183569 0.00292029 0.181833 0.0715608 0.0574536 -0.0229057 0.0341424 0.793397 0.480233 0.269358 0.83095 0.211251 -1.55984 -0.873523 -0.527172 0.471202 -0.441345 -23.1407 0.509403 -8.25234 -0.350915 -5.32346 0.340944 0.00180411 0.103304 0.000103513 -0.151385 -0.000565336 0.0277016 5.96398 1.53675 1.92043 0.511549 -0.489467 0.511773 0.595693 -26.454 -10.6496 -8.92955 -3.4883 -18.4212 -3.4435 -3.06339 -42.1722 -15.9673 -14.1998 -5.50561 8.30694 -5.42558 -4.82604 3.79043 25.5542 0.00185671 0.00481267 -0.0181488 -0.0414305 0.319065 -0.14325 0.0291991 0.000209643 0.00851181 -0.0178434 0.00342957 0.196626 0.0695919 0.0624739 -0.0222521 0.0371706 0.792574 0.467055 0.268956 0.808135 0.209652 -1.50286 -0.849258 -0.507971 0.458419 -0.426354 -22.4501 0.495445 -8.00726 -0.341077 -5.1661 0.355791 0.00176031 0.108547 0.000102629 -0.147151 -0.000547604 0.0296406 6.22486 1.49447 2.0093 0.497474 -0.475498 0.497692 0.626571 -26.1907 -10.3574 -8.83888 -3.39258 -17.9154 -3.34901 -3.03088 -40.7576 -15.5238 -13.7241 -5.35272 8.08167 -5.27493 -4.6648 3.88631 26.2024 0.237607 -0.0742611 1.15277 0.954224 0.808672 -1.40316 4.28113 0.00825408 1.54376 0.149 0.928159 -3.1817 0.0689234 -0.850437 0.173944 -0.409887 -43.7918 0.680914 -14.1536 0.994966 -7.87689 36.4624 0.03909 10.6523 1.01418 6.14292 -55.3463 0.0973822 -18.5274 -0.0678915 -11.1424 57.9037 0.129737 20.408 -0.0512292 1.43301 0.0351646 7.57282 -101.555 1.43478 -29.4027 0.563086 3.65697 0.559567 -6.85717 1247.2 -10.1295 409.182 -4.6368 -15.9061 -4.649 131.499 1045.46 6.80886 321.018 -1.33509 23.81 0.88131 88.1243 696.303 1664.13 0.229794 -0.0751673 1.12361 0.92523 0.791119 -1.36588 4.15166 0.00799382 1.49735 0.144836 0.900235 -3.15658 0.066972 -0.847876 0.169085 -0.411142 -42.6336 0.661788 -13.78 0.967151 -7.6701 35.4053 0.037125 10.3412 0.985551 5.96286 -53.9818 0.0946732 -18.0705 -0.0662659 -10.8675 56.2036 0.125864 19.8104 -0.0499127 1.39299 0.0340928 7.35221 -100.082 1.39414 -29.0348 0.54719 3.55481 0.543769 -6.81595 1213.74 -9.8436 398.213 -4.50669 -15.4604 -4.51855 127.981 1015.63 6.60403 311.832 -1.30429 23.1406 0.851112 85.5809 676.167 1613.11 0.000252191 0.000592812 -0.000391469 -0.00524617 0.020618 -0.00895183 0.00454427 0.0480677 0.00547555 0.0792342 0.0159065 0.025613 0.0181249 -0.0170147 0.164059 -0.0294944 0.016572 -0.512227 0.0280093 -0.617051 -0.102944 -0.214877 1.06092 -0.19964 1.12468 -0.0377574 -1.34298 0.0677769 0.88065 0.134414 1.22383 0.0603297 0.421869 0.0548916 0.143099 0.695389 0.156695 0.0412587 0.815055 0.381133 -0.265347 0.120342 3.45011 0.150725 -0.42736 -0.512384 10.423 -0.628545 3.38364 12.5563 3.51716 -0.525141 -6.61415 21.7564 -4.84525 8.32906 23.0723 8.08854 -3.47746 0.708846 4.03376 0.000271733 0.000639973 -0.000442261 -0.0050355 0.0199364 -0.00866911 0.00464986 0.0467107 0.00539916 0.0769973 0.0155046 0.0262332 0.0176128 -0.0160846 0.159425 -0.0283908 0.0173626 -0.497744 0.0276385 -0.599606 -0.0997791 -0.207523 1.03097 -0.193565 1.09292 -0.0364219 -1.3018 0.065865 0.856858 0.130625 1.18991 0.0606781 0.40996 0.0540279 0.139059 0.675757 0.152272 0.0403239 0.820286 0.370364 -0.2484 0.116942 3.35265 0.146466 -0.412115 -0.523524 10.1283 -0.619346 3.28796 12.2013 3.41771 -0.513171 -6.40092 21.1421 -4.69944 8.09388 22.4208 7.86015 -3.37614 0.706831 4.02325 -0.153993 -0.134957 -1.0428 0.373567 0.839768 0.376413 -2.61009 -0.0158609 -0.796541 0.0197095 -0.515384 -5.89492 -0.1512 -1.63689 0.0250539 -1.01695 44.0571 1.2252 14.9724 1.26383 8.46985 12.7579 -1.13664 4.49469 -0.302663 2.81578 -60.8469 0.339062 -20.0506 0.871608 -11.8958 -33.0967 -0.141087 -10.4227 -0.051229 0.146443 -0.0428784 -3.06017 -191.714 -3.28406 -56.8531 -1.1078 0.501126 -1.06168 -14.1759 -1397.32 -27.3634 -472.096 -9.09014 -29.2299 -9.16436 -161.657 327.463 -18.4083 113.569 -5.89515 -4.14688 -6.15142 40.5862 -372.812 -1642.89 -0.152102 -0.137139 -1.00882 0.358813 0.826774 0.362774 -2.55863 -0.0154436 -0.781397 0.0191406 -0.505319 -5.86132 -0.147137 -1.63465 0.0242964 -1.01477 42.7423 1.19162 14.5263 1.22894 8.21588 12.3329 -1.10661 4.34626 -0.295217 2.72333 -59.5507 0.329667 -19.6251 0.847501 -11.6445 -32.3625 -0.13737 -10.1946 -0.0498766 0.142181 -0.0417539 -2.99548 -189.244 -3.19581 -56.2224 -1.07803 0.485847 -1.03316 -14.0961 -1356.9 -26.6139 -458.448 -8.84112 -28.4241 -8.91341 -156.99 317.23 -17.9227 110.035 -5.74004 -4.04745 -5.98904 39.3321 -364.083 -1607.37 +9 -0.037579 0.00464357 -0.237247 0.0220305 -0.311813 0.305138 -0.666644 -0.0942982 -0.227884 -0.130839 -0.0751933 0.198832 0.0192123 0.0617972 -0.0429562 0.190459 8.90383 -0.51117 3.28193 -0.187712 2.15192 0.84741 1.54334 0.249351 1.2086 0.0224179 22.475 0.383114 7.72806 -0.437941 4.91155 -8.86699 -0.844535 -3.0087 -0.292371 -1.16999 -0.301665 -1.03985 6.42243 0.415919 2.04499 0.152577 -0.92598 0.175769 0.613601 -250.643 8.82095 -89.5696 2.63854 2.68282 2.38532 -33.9454 24.4735 29.8027 7.55249 9.52961 23.3753 10.4399 2.20056 -104.827 -295.451 -0.0366071 0.00435624 -0.230561 0.0212805 -0.302941 0.296643 -0.648824 -0.0916972 -0.221788 -0.12723 -0.0732354 0.189906 0.0186804 0.0589443 -0.0417734 0.184512 8.65548 -0.497085 3.19048 -0.182557 2.092 0.821286 1.50072 0.241546 1.17521 0.0212408 21.8451 0.372527 7.51155 -0.42587 4.77405 -8.62739 -0.821239 -2.92737 -0.284306 -1.13771 -0.293344 -1.01172 6.17093 0.404405 1.96376 0.148354 -0.900483 0.170905 0.588384 -243.677 8.57794 -87.0811 2.56587 2.60927 2.31963 -33.003 23.7454 28.9797 7.32626 9.26643 22.7295 10.1516 2.13376 -101.98 -287.566 -0.409045 0.395623 -1.29436 -1.81132 -1.11628 1.17182 -7.27036 -0.360469 -2.40885 -0.307764 -1.46816 16.7463 0.137937 5.84034 0.394788 3.75882 51.9855 -3.05309 17.3931 -2.39671 9.31018 -68.7826 -6.68855 -21.0835 -4.83769 -13.9678 75.37 0.811432 25.6969 0.770114 16.0419 -97.1101 -3.38502 -32.3323 -1.09934 -2.98955 -1.15161 -10.6864 529.082 3.06627 181.915 1.07998 8.49606 1.08667 64.337 -1563.72 55.9529 -522.858 17.1858 43.4712 17.9953 -175.125 -1960.82 -143.805 -621.235 -46.3159 -104.304 -45.3169 -183.826 -1153.55 -1869.86 -0.3929 0.395966 -1.26925 -1.75085 -1.10343 1.14535 -7.02594 -0.350244 -2.32766 -0.298902 -1.41871 16.5197 0.134337 5.75779 0.384108 3.70239 50.76 -2.96625 16.9829 -2.32835 9.09613 -66.6802 -6.4981 -20.4331 -4.69985 -13.5397 73.8884 0.790949 25.1876 0.750157 15.7194 -94.0354 -3.28911 -31.3073 -1.06815 -2.90373 -1.11894 -10.3465 519.404 2.98597 178.539 1.05161 8.26609 1.0581 63.1114 -1524.69 54.3576 -509.805 16.6946 42.2277 17.4819 -170.752 -1902.74 -139.722 -602.756 -44.9977 -101.341 -44.0267 -178.301 -1118.16 -1799.11 0.162317 0.00358127 0.73111 1.08855 -0.540547 -0.283134 2.94754 0.188957 0.963347 0.0414768 0.592903 0.157143 -0.0672651 0.354915 -0.0806512 0.406438 -25.9034 0.52732 -8.53372 0.165282 -5.69284 41.8375 -8.11484 15.4787 -0.724993 9.77382 39.0167 -1.3665 17.1312 0.0857414 11.9029 40.1394 1.77692 13.2106 0.551186 0.424664 0.566507 4.29182 5.11397 -1.45081 8.23266 -0.529614 -1.73925 -0.452294 7.07023 688.354 -5.35162 227.848 -6.32816 -0.443803 -3.37151 74.8775 1205.95 -151.705 431.868 -51.888 -9.21452 -48.4764 164.607 485.87 1385.4 0.157987 0.00372117 0.710965 1.05906 -0.526194 -0.275304 2.86801 0.183805 0.937363 0.0403483 0.576908 0.157982 -0.065428 0.34694 -0.0784477 0.396376 -25.1931 0.512991 -8.29971 0.160809 -5.53679 40.6999 -7.89337 15.0577 -0.705163 9.50794 37.9664 -1.32917 16.6685 0.0834291 11.581 39.0524 1.72847 12.8529 0.536158 0.413106 0.551062 4.17563 5.08505 -1.41119 8.04492 -0.515151 -1.69173 -0.43994 6.88963 669.51 -5.20666 221.611 -6.15585 -0.432357 -3.27988 72.8275 1173.12 -147.564 420.11 -50.4719 -8.96217 -47.1533 160.124 472.687 1348.02 -0.14593 -0.115011 -0.913784 0.226409 0.0907585 0.619478 -2.44015 0.013512 -0.854109 -0.027455 -0.489537 -4.96188 -0.0562132 -1.84806 -0.051817 -1.04416 39.6405 1.16166 13.4217 0.561536 7.99264 8.19613 -0.978085 3.28758 -0.931539 2.62804 -6.29326 0.477374 -3.05364 0.228654 -1.63887 -30.5757 0.107266 -10.5368 0.0415676 -0.261075 0.0369811 -3.73885 -160.099 -1.21426 -57.5557 -0.414267 -1.18001 -0.440483 -21.9912 -1290.19 -26.2099 -435.059 -9.02558 -13.57 -8.501 -148.005 222.798 -17.1879 84.5912 -6.10065 -16.373 -5.61067 35.0686 -340.479 -1473.31 -0.142651 -0.113759 -0.886644 0.218544 0.0913274 0.60134 -2.37909 0.013136 -0.832633 -0.0267172 -0.477292 -4.86627 -0.0546681 -1.81085 -0.0504395 -1.02364 38.5052 1.12953 13.0374 0.545914 7.7637 7.94071 -0.951327 3.18702 -0.906054 2.5495 -6.2253 0.464121 -3.00483 0.222169 -1.61511 -29.7845 0.104279 -10.2636 0.040412 -0.254037 0.0359522 -3.64154 -156.569 -1.18089 -56.2639 -0.402879 -1.14857 -0.428373 -21.4834 -1253.69 -25.4849 -422.755 -8.77591 -13.1928 -8.26585 -143.821 216.12 -16.7178 82.0789 -5.93383 -15.9252 -5.45726 34.0405 -331.523 -1435.55 0.0278242 0.0464221 0.0569574 -0.516695 0.0601569 0.46887 0.486045 0.0230665 0.169555 0.0766758 0.0997065 2.08379 0.0356802 0.737689 0.326065 0.434222 -2.29461 -0.386357 -0.823594 -0.575589 -0.421889 -18.5967 -0.638396 -6.07468 -0.404525 -3.76861 -4.03958 0.772282 -1.59794 1.38949 -1.0626 6.25584 0.197135 2.15057 0.0645354 0.656616 0.0685483 0.761548 68.2916 0.771637 23.7007 0.266125 7.05112 0.280876 8.5365 70.8312 8.14697 24.8778 2.8691 12.1045 2.86755 9.09008 -503.017 -14.0428 -165.584 -4.79083 -9.09966 -4.79867 -53.83 71.2614 382.775 0.029995 0.0525879 0.0482159 -0.496285 0.046295 0.460004 0.497666 0.0224441 0.173235 0.0746222 0.101999 2.18706 0.0347151 0.77098 0.317242 0.454486 -2.08226 -0.375054 -0.750905 -0.558962 -0.379971 -17.9738 -0.61918 -5.87036 -0.392213 -3.6425 -3.49648 0.752526 -1.40968 1.35273 -0.94637 6.29648 0.191815 2.16244 0.0627947 0.639027 0.0666975 0.764354 69.8779 0.750765 24.2049 0.258927 6.86032 0.273276 8.68783 65.779 7.90883 23.1529 2.78549 11.7551 2.78403 8.48922 -487.18 -13.6267 -160.36 -4.64868 -8.82807 -4.6566 -52.125 71.1117 383.88 0.405759 -0.450679 1.06811 1.65511 1.3585 -0.901227 7.19881 0.400796 2.58481 0.259332 1.61729 -19.5329 -0.311391 -6.64953 -0.174735 -4.09079 -39.9882 2.75203 -12.6241 1.58367 -6.46135 62.2798 -0.995635 22.1537 2.25137 14.5076 -97.5665 -1.15887 -33.4954 0.270114 -20.8845 95.9241 3.67193 33.6716 1.33505 2.41176 1.30836 12.3955 -632.976 -6.80288 -214.078 -2.34889 -3.92833 -2.33068 -73.3343 1121.55 -47.2871 361.444 -14.2859 -26.415 -15.0075 112.686 1758.93 -13.6908 612.996 -7.17224 49.5119 -4.49546 222.402 1136.57 1798.83 0.391217 -0.446529 1.04589 1.60244 1.33484 -0.880308 6.97084 0.389681 2.50368 0.252106 1.56673 -19.1738 -0.302907 -6.52611 -0.170068 -4.01409 -39.0228 2.67494 -12.3219 1.53902 -6.31121 60.4331 -0.969448 21.4998 2.18786 14.0817 -95.3754 -1.12726 -32.7387 0.262009 -20.4092 93.0203 3.57012 32.6567 1.29806 2.3446 1.2721 12.0247 -619.415 -6.61752 -209.475 -2.28488 -3.82328 -2.26716 -71.7467 1093.23 -45.9603 352.348 -13.8846 -25.668 -14.586 109.872 1708.05 -13.3367 595.301 -6.98249 48.1206 -4.37928 216.005 1102.96 1735.37 0.0725549 0.0454774 0.62909 0.547937 -0.585938 -0.721667 1.26809 0.277095 0.439281 0.0706656 0.24849 1.92778 0.440928 0.64951 0.0605653 0.37907 -24.077 3.36201 -8.31273 1.30056 -5.60527 19.5416 -0.419979 6.49727 -0.262605 3.82836 42.8368 10.7832 14.3363 5.21452 8.29796 16.6845 2.44831 5.71266 0.852476 0.641979 0.832597 2.00553 62.1972 9.56162 20.8922 3.30794 1.33793 3.20468 7.07389 690.476 -62.8279 236.048 -21.3649 -23.7676 -21.3079 82.4328 523.222 -6.60468 174.243 -2.59814 -3.61271 -2.5286 57.8536 195.312 741.092 0.0689887 0.0402993 0.615521 0.529836 -0.563385 -0.704132 1.21966 0.269552 0.422675 0.0686973 0.238911 1.79003 0.428953 0.603364 0.0588177 0.351628 -23.491 3.27048 -8.10974 1.265 -5.46705 18.9539 -0.408896 6.30179 -0.255847 3.71293 41.4312 10.4895 13.8662 5.07217 8.02399 16.1087 2.38167 5.51653 0.829274 0.624113 0.809934 1.93733 58.6586 9.30195 19.7074 3.21811 1.29937 3.11765 6.67538 673.035 -61.1174 230.077 -20.7832 -23.1175 -20.7279 80.3422 508.006 -6.43102 169.175 -2.52947 -3.52122 -2.46187 56.1697 188.933 714.404 0.222441 0.0194012 1.28561 0.686103 0.215715 -1.32145 3.80721 0.129497 1.42355 0.0420347 0.94991 0.797163 0.137742 0.582199 0.0818457 0.47691 -52.2284 0.870004 -16.0945 -0.285795 -8.60227 25.8334 -3.70159 8.90037 -1.29536 5.52436 -15.8142 0.377158 -5.1931 -0.0747978 -2.9569 48.9232 1.13387 17.6716 0.406724 0.398097 0.40548 6.80677 25.3232 2.96886 15.2567 1.09871 1.76749 1.11208 9.60916 1590.66 -15.381 505.265 -5.62928 8.88805 -6.23146 152.485 730.062 -66.5385 249.074 -21.0257 -21.7284 -22.5039 86.8593 558.964 1818.56 0.214858 0.0153982 1.25302 0.663934 0.215555 -1.28643 3.6892 0.125868 1.37988 0.0408349 0.921011 0.700438 0.133854 0.541078 0.0795049 0.448624 -50.8379 0.845453 -15.6679 -0.27821 -8.37589 25.0557 -3.59911 8.63301 -1.25986 5.35873 -15.5863 0.366515 -5.11953 -0.0731011 -2.91743 47.4573 1.10209 17.1446 0.395331 0.386758 0.394119 6.60541 23.014 2.88508 14.2958 1.06772 1.71694 1.08073 9.1619 1547.64 -14.9462 491.625 -5.47021 8.64798 -6.05571 148.385 708.623 -64.6969 241.766 -20.444 -21.1343 -21.881 84.3157 542.505 1762.36 -0.00640131 -0.0163236 0.024028 0.147813 -0.831718 0.392926 -0.115108 -0.0381156 -0.0585507 -0.0629377 -0.0447548 -0.704232 0.0830778 -0.323771 -0.00243867 -0.271937 -1.04761 0.92671 -0.239953 1.21659 -0.179199 5.79103 -1.59062 1.7926 -1.07157 1.30125 56.6502 0.132532 18.9424 -0.0539594 11.6233 -1.51687 -0.333319 -0.682374 -0.10747 -0.549662 -0.126527 -0.342206 -22.2942 1.72599 -9.29723 0.495017 -0.0589792 0.5293 -4.31989 33.741 -19.6644 8.9274 -6.98541 -25.8261 -6.27123 1.43693 170.551 -29.4539 54.6031 -11.6734 -19.7026 -11.8349 16.8395 -17.6679 -105.043 -0.00710435 -0.0179874 0.0255197 0.141677 -0.804964 0.380698 -0.11955 -0.0370807 -0.0594872 -0.0612182 -0.0450774 -0.728802 0.0806992 -0.329507 -0.00241738 -0.273233 -1.06441 0.900408 -0.248647 1.1821 -0.183502 5.58961 -1.54733 1.729 -1.0425 1.25655 54.9457 0.128731 18.3723 -0.0526183 11.2739 -1.54098 -0.324268 -0.685645 -0.104561 -0.534643 -0.123089 -0.340206 -22.5948 1.67657 -9.34599 0.480795 -0.0583091 0.514119 -4.30249 33.7794 -19.1062 9.00591 -6.78732 -25.094 -6.09321 1.5067 165.003 -28.6537 52.8106 -11.3559 -19.1694 -11.5125 16.2758 -17.7516 -105.444 -0.315576 0.134229 -1.49811 -1.42325 -0.482184 1.53746 -5.59782 -0.173348 -1.75735 -0.232968 -1.03524 5.83346 -0.00223366 2.15865 0.00514355 1.47574 56.4991 -1.62914 19.976 -1.62942 11.5543 -54.1414 -5.84624 -17.5985 -2.58456 -10.7113 33.9972 -1.81412 10.7449 -1.3944 7.04945 -74.5734 -1.57207 -23.9354 -0.52501 -2.19719 -0.544693 -7.37292 188.684 -0.0416225 67.5367 -0.0152013 0.209959 -0.0301484 25.6649 -1597.12 29.274 -555.553 10.372 27.8175 10.3414 -200.82 -1545.68 -117.726 -507.478 -40.9483 -54.4458 -38.9244 -163.708 -883.371 -2117.19 -0.30432 0.136626 -1.46203 -1.37847 -0.478824 1.49777 -5.42053 -0.168525 -1.70122 -0.22641 -1.00205 5.80339 -0.00215871 2.14279 0.00520732 1.4613 55.0374 -1.58381 19.4575 -1.58381 11.2558 -52.5408 -5.68326 -17.0772 -2.51203 -10.3941 33.4068 -1.76341 10.5648 -1.35481 6.92505 -72.3112 -1.52833 -23.2065 -0.510402 -2.1354 -0.529545 -7.14647 186.285 -0.0401883 66.6105 -0.0146848 0.208578 -0.0292183 25.2702 -1554.85 28.4592 -540.828 10.0833 27.0379 10.0536 -195.483 -1500.96 -114.445 -492.785 -39.8074 -52.92 -37.8396 -158.959 -857.165 -2048.26 -0.0380159 -0.0337265 -0.290776 0.566038 -0.171057 0.0834903 -0.677636 -0.0445954 -0.289413 -0.118537 -0.107841 -1.43813 0.24888 -0.592933 0.203133 -0.218102 11.9439 -0.00885286 4.03791 0.815862 2.27751 21.6847 2.72501 7.95513 2.14284 4.60898 11.2762 -2.83143 3.66686 -1.72666 2.41903 -9.02041 -0.410203 -3.57772 -0.161579 -1.07248 -0.170908 -1.59018 -45.4703 5.2077 -17.551 1.71515 4.24094 1.7822 -7.49769 -368.437 -0.589564 -124.143 -0.229037 -17.6563 -0.441515 -42.3171 623.441 59.1217 222.978 20.4313 46.3942 21.6597 84.9315 -106.62 -412.395 -0.0379286 -0.0350778 -0.280479 0.548269 -0.162706 0.0799128 -0.667418 -0.0434035 -0.284271 -0.115319 -0.106609 -1.4462 0.241959 -0.592522 0.197454 -0.221697 11.5669 -0.00889819 3.91061 0.792938 2.20499 21.044 2.64821 7.7212 2.08247 4.47296 10.8442 -2.75381 3.52519 -1.67942 2.32787 -8.84629 -0.399225 -3.50407 -0.157238 -1.04335 -0.166315 -1.55476 -45.215 5.06288 -17.4005 1.66746 4.12237 1.73265 -7.40251 -357.282 -0.567256 -120.387 -0.220754 -17.1605 -0.427295 -41.0381 605.405 57.4588 216.541 19.856 45.0895 21.0506 82.4891 -104.338 -404.729 -0.0920729 -0.123212 -0.498897 0.87725 0.0605074 0.00047361 -1.59523 0.07767 -0.567458 0.0257751 -0.308898 -5.19489 -0.167613 -1.77047 -0.0907084 -1.08446 21.7708 1.01286 7.69839 0.681291 4.60893 33.5156 -4.2436 11.7235 -2.09053 7.48486 -4.20514 -0.226548 -0.751541 0.263853 -0.0577844 -20.64 0.635153 -7.21107 0.250897 0.179163 0.216392 -2.63327 -162.998 -3.54311 -55.1684 -1.19038 -1.94552 -1.17358 -18.9911 -713.965 -23.9785 -248.179 -7.6896 -16.5146 -7.83324 -89.7782 961.32 -71.1539 332.259 -26.8456 -33.1264 -24.7184 119.174 -237.125 -1081.96 -0.0918581 -0.125466 -0.479046 0.847622 0.0679509 -0.00294524 -1.57105 0.0754112 -0.558472 0.0249331 -0.304437 -5.16874 -0.163058 -1.76073 -0.0883041 -1.07804 21.0344 0.983675 7.44034 0.661451 4.45409 32.4832 -4.12864 11.3636 -2.0345 7.25573 -4.3936 -0.220627 -0.832756 0.256027 -0.117647 -20.2395 0.616639 -7.06898 0.243601 0.173104 0.210056 -2.57992 -160.93 -3.4468 -54.4569 -1.15799 -1.89388 -1.14168 -18.738 -691.24 -23.2895 -240.314 -7.46859 -16.0358 -7.60839 -86.956 932.661 -69.2339 322.37 -26.1214 -32.2456 -24.0523 115.637 -232.023 -1060.63 0.00400164 0.0116831 -0.060794 -0.128114 1.08887 -0.512881 0.0707058 0.00858951 0.028559 0.0412485 0.0213763 0.532545 0.00251827 0.202068 0.198979 0.14945 2.72343 -0.312623 0.836137 -0.551883 0.499958 -4.60351 1.16364 -1.42791 0.162184 -0.973476 -76.4411 0.572414 -25.3125 1.31711 -15.7655 0.89531 0.0710563 0.339788 0.0229244 0.341679 0.0258116 0.140607 17.4826 0.0548585 6.35537 0.0193966 4.27916 0.0306624 2.46855 -90.7641 6.84152 -28.6799 2.29614 12.1002 2.19157 -8.50955 -124.454 20.4189 -39.5958 6.48452 2.34054 6.82153 -11.9609 9.9687 71.0685 0.00498212 0.0141952 -0.0620399 -0.122202 1.05424 -0.497123 0.0777711 0.00835506 0.0307799 0.0401358 0.0225995 0.578722 0.00245683 0.21679 0.193566 0.157528 2.71303 -0.303847 0.834671 -0.53644 0.499156 -4.43368 1.13219 -1.3742 0.158326 -0.937954 -74.1722 0.55688 -24.5606 1.28135 -15.2983 0.945127 0.0691168 0.355282 0.0222988 0.332462 0.0251071 0.145036 18.3074 0.0535175 6.61591 0.018919 4.16275 0.0298745 2.54585 -89.6939 6.64944 -28.3671 2.23169 11.7616 2.13002 -8.43456 -120.249 19.8673 -38.2454 6.3096 2.28708 6.63721 -11.5445 10.3096 73.2658 0.301053 -0.102115 1.50201 1.32643 0.376443 -1.54357 5.42041 0.199515 1.7454 0.172151 1.09785 -4.39296 0.00228699 -1.56535 -0.0308078 -0.852055 -57.0748 2.64104 -19.4479 1.8078 -10.9123 50.6708 -3.88169 16.1539 -0.978551 9.66315 -25.8855 -0.0948731 -8.83261 0.259019 -5.4562 73.2955 1.86975 23.946 0.569049 1.66542 0.605468 7.62827 -140.404 0.0111117 -48.9546 0.00422504 -0.697897 -0.0373415 -17.7565 1625.65 -46.4895 552.353 -16.285 -30.4309 -16.6545 189.83 1452.71 -65.794 471.89 -27.5668 -12.5692 -24.0212 149.278 881.289 2075.59 0.29031 -0.105023 1.46569 1.28467 0.375281 -1.50377 5.24888 0.193947 1.68985 0.167299 1.06307 -4.39318 0.00212776 -1.56267 -0.0300722 -0.852891 -55.5972 2.56751 -18.9441 1.75722 -10.6317 49.174 -3.7763 15.6749 -0.952802 9.37606 -25.4865 -0.0922977 -8.69405 0.251392 -5.36882 71.0748 1.81759 23.2187 0.553159 1.61856 0.588564 7.3952 -139.106 0.0087664 -48.4629 0.00341451 -0.681067 -0.037004 -17.5533 1582.64 -45.1943 537.736 -15.8314 -29.578 -16.1907 184.806 1410.74 -64.0114 458.233 -26.8179 -12.2463 -23.3698 144.943 855.183 2008.43 0.0378351 0.0637374 0.0860542 -0.691441 -0.0202752 0.628118 0.673789 0.0777927 0.250166 0.128296 0.14408 2.73705 -0.00538561 0.942817 0.25407 0.546118 -3.44967 -0.661553 -1.34022 -0.925817 -0.714934 -28.3525 -1.91028 -9.9298 -1.02792 -6.20223 1.45812 3.21492 0.327528 3.40448 0.117752 8.91119 0.698677 3.19894 0.239973 1.14987 0.256806 1.22469 86.9265 -0.113088 29.6466 -0.0432016 5.37039 -0.045335 10.3284 104.768 13.7272 38.826 5.08087 19.1127 4.39165 15.6066 -873.048 -44.0549 -302.299 -17.5618 -25.1115 -16.0305 -108.706 104.505 513.007 0.0389766 0.0672342 0.0784955 -0.666729 -0.0279174 0.612838 0.674147 0.0756988 0.24959 0.124827 0.143948 2.77111 -0.00523283 0.953426 0.246996 0.55309 -3.24785 -0.642064 -1.26748 -0.898838 -0.673494 -27.4451 -1.85454 -9.61326 -0.997417 -6.00471 1.6848 3.12434 0.408758 3.30896 0.169204 8.82958 0.679849 3.16552 0.233505 1.11875 0.24987 1.20923 86.8128 -0.10988 29.5922 -0.0419767 5.22086 -0.0440491 10.2993 99.6844 13.3231 37.0193 4.93164 18.556 4.26214 14.9278 -846.195 -42.7739 -293.018 -17.0517 -24.372 -15.5644 -105.381 103.045 507.088 0.134321 0.120609 0.875938 -0.398138 -0.268171 -0.49117 2.27881 0.0411607 0.799561 0.0176052 0.543502 5.28095 0.137339 2.0024 0.18079 1.40067 -36.992 -0.511578 -12.648 -0.662868 -7.17615 -13.596 0.0197104 -3.96546 0.330982 -2.27086 19.5691 -0.986694 6.66379 -0.825555 4.13895 28.905 0.353789 9.98192 0.125298 0.166086 0.127116 3.55459 171.883 2.98281 62.5565 1.04155 3.94165 1.07039 24.3728 1173.08 12.0352 397.955 4.49167 16.1161 3.91445 137.329 -348.964 -0.793898 -106.903 -0.0393363 4.56391 -0.503318 -29.6298 325.647 1444.94 0.133175 0.123723 0.845951 -0.382288 -0.271577 -0.474101 2.23812 0.040059 0.784935 0.0171661 0.533039 5.27574 0.133655 1.99418 0.175976 1.39046 -35.8574 -0.497304 -12.2611 -0.644196 -6.95496 -13.1408 0.0200215 -3.82889 0.322839 -2.19167 19.4244 -0.959731 6.61202 -0.802651 4.10451 28.2996 0.344317 9.77088 0.121942 0.161907 0.123712 3.4782 170.204 2.90279 61.856 1.0136 3.8367 1.04167 24.045 1138.49 11.7004 386.237 4.36701 15.6644 3.80552 133.295 -338.022 -0.757906 -103.507 -0.0331989 4.45438 -0.484954 -28.6583 318.324 1415.62 +10 0.0388123 -0.00473178 0.244799 -0.0225063 0.320852 -0.314187 0.688719 0.100147 0.265887 0.0219827 0.0986795 -0.201412 0.0780535 -0.0625297 -0.229055 -0.190521 -9.18636 0.492814 -2.87575 0.454163 -1.80702 -0.864761 -0.65468 -1.31214 -0.614831 -0.890946 -23.1233 -1.67709 -8.42468 -0.91563 -4.97001 9.16149 0.896676 3.37865 0.31971 0.205202 0.313723 1.34847 -6.49277 1.68472 -2.06568 0.55588 -4.94866 0.51505 -0.619723 258.589 -8.45202 82.8315 -2.44364 -7.65691 -2.63433 25.3993 -24.9655 -12.6848 -28.0794 -3.87326 -11.9388 -4.3968 -22.8702 108.314 305.641 0.0378524 -0.00432976 0.237807 -0.021643 0.311544 -0.30539 0.670698 0.097386 0.258879 0.0213793 0.0961561 -0.189991 0.0759019 -0.0588473 -0.222728 -0.184085 -8.92839 0.479253 -2.7949 0.441672 -1.75625 -0.836229 -0.636569 -1.27435 -0.597808 -0.865403 -22.4687 -1.63078 -8.18668 -0.890329 -4.82954 8.91738 0.871952 3.28833 0.310895 0.199567 0.305073 1.31223 -6.18696 1.63828 -1.96641 0.540558 -4.81197 0.500855 -0.588496 251.368 -8.21951 80.5175 -2.37646 -7.4464 -2.56188 24.6889 -24.1866 -12.3339 -27.2741 -3.7661 -11.6082 -4.27518 -22.2286 105.402 297.666 -0.401036 0.385986 -1.26402 -1.76265 -1.14681 1.16179 -7.12858 -0.538102 -2.34984 -0.328155 -1.47017 16.3359 0.295945 5.77342 0.125799 3.43281 50.7644 -4.65843 16.7907 -2.77102 8.93186 -66.9361 -4.83886 -19.9434 -3.78506 -13.2062 77.4083 1.12492 26.7588 0.823455 16.8677 -95.2188 -4.96502 -31.5953 -1.81372 -3.16652 -1.7406 -10.3425 516.087 6.38221 179.05 2.33075 2.83908 2.24765 64.3598 -1526.97 88.2456 -506.683 27.193 51.0794 28.36 -167.131 -1908.2 -108.189 -593.648 -31.1957 -83.9584 -31.179 -167.544 -1131.1 -1840.31 -0.385332 0.386082 -1.23926 -1.70399 -1.13228 1.13533 -6.89003 -0.522961 -2.27094 -0.318742 -1.42106 16.1098 0.287952 5.68912 0.122567 3.38325 49.563 -4.52717 16.3939 -2.69237 8.7263 -64.8938 -4.69993 -19.3276 -3.67658 -12.8011 75.8426 1.09565 26.2109 0.801955 16.5167 -92.2139 -4.82538 -30.5967 -1.76274 -3.07593 -1.69162 -10.0141 506.543 6.20973 175.677 2.26763 2.76575 2.18681 63.1082 -1488.76 85.7568 -494.012 26.4249 49.6267 27.5598 -162.958 -1851.74 -105.098 -575.991 -30.2984 -81.5633 -30.2825 -162.489 -1096.48 -1771.23 -0.395345 0.842342 -0.515006 -4.01016 -2.35653 2.03086 -7.10061 -0.609695 -2.37425 -0.423324 -1.55368 36.7872 0.268539 12.0474 0.112619 7.17639 18.5428 -5.21422 6.11192 -4.0296 3.97261 -153.772 -4.74007 -54.0962 -7.38972 -34.4029 171.286 9.26043 52.7833 5.41023 29.9303 -96.3395 -5.68151 -32.1915 -1.91997 -3.95767 -1.92656 -10.7797 1195.34 5.92254 393.884 1.91994 2.64813 1.93766 128.31 -495.377 89.4745 -164.035 31.7055 69.5829 30.6318 -53.9425 -4429.02 -106.6 -1532.46 -43.219 -159.299 -42.6693 -548.872 -1163.99 -237.932 -0.367737 0.859334 -0.533778 -3.86514 -2.35909 1.99305 -6.75417 -0.592356 -2.25851 -0.411223 -1.48041 36.6459 0.261487 12.0063 0.110015 7.15359 18.6184 -5.06182 6.13945 -3.91335 3.9845 -148.892 -4.60353 -52.3913 -7.18005 -33.3264 169.025 9.01478 52.1488 5.26719 29.5982 -92.3246 -5.52011 -30.8505 -1.86552 -3.84469 -1.87187 -10.331 1181.33 5.76688 389.343 1.86949 2.58598 1.88679 126.88 -492.163 86.8539 -163.001 30.7787 67.5727 29.7353 -53.6235 -4295.02 -103.553 -1486.25 -41.9917 -154.798 -41.458 -532.421 -1119.64 -160.354 -0.126549 -0.0989796 -0.789851 0.223273 -0.173866 0.684669 -2.11633 0.016728 -0.741082 -0.076905 -0.457307 -4.27205 -0.00359797 -1.65302 -0.301744 -1.08615 34.2625 0.950691 11.3232 0.441387 6.60356 8.08318 -0.162516 2.40781 -0.646539 1.46859 11.9027 0.411787 3.27298 0.224892 2.03919 -26.5192 0.134856 -9.14153 0.0520452 -0.669757 0.0474423 -3.25184 -137.861 -0.0831273 -50.8898 -0.0262393 -6.53923 -0.0933165 -20.3235 -1115.13 -21.4957 -370.005 -7.31559 -10.7747 -6.92512 -121.991 219.733 -2.40658 68.2956 -0.871556 -11.2121 -0.299092 19.3915 -295.313 -1275.72 -0.123766 -0.0980691 -0.76623 0.215579 -0.166159 0.664787 -2.06387 0.0162634 -0.722615 -0.0748025 -0.445885 -4.19331 -0.00350369 -1.62047 -0.293471 -1.06404 33.2776 0.924379 10.9976 0.429085 6.41338 7.8324 -0.15824 2.33202 -0.628903 1.42234 11.4743 0.400347 3.14916 0.21852 1.96263 -25.8371 0.131109 -8.90587 0.0506011 -0.65144 0.0461254 -3.16766 -134.898 -0.0809411 -49.7665 -0.0255505 -6.35994 -0.0907793 -19.8566 -1083.51 -20.9009 -359.511 -7.11313 -10.4748 -6.73347 -118.53 213.168 -2.34393 66.242 -0.848867 -10.9065 -0.292094 18.7989 -287.58 -1243.26 -0.0029561 -0.00804809 0.0104352 0.0403515 -0.205408 0.0887267 -0.0523084 -0.00712334 -0.0171847 0.00958908 -0.00984509 -0.360109 0.0190597 -0.133323 0.121451 -0.0860864 -0.446323 0.425876 -0.267727 0.227554 -0.249775 1.44769 -0.61982 0.474505 -0.921096 0.301749 14.5066 0.0381309 4.59412 0.0861122 2.64492 -0.676034 -0.0606962 -0.223331 -0.0203109 0.0810982 -0.0202095 -0.0731215 -11.7898 0.410715 -4.2178 0.139308 2.61623 0.157527 -1.59563 14.056 -8.83934 7.16988 -2.47641 -4.70852 -2.8157 3.97998 39.1165 -10.9929 12.9052 -4.04513 -16.4872 -3.85274 4.2186 -7.71642 -51.3289 -0.00334211 -0.00901156 0.0112914 0.0382525 -0.197826 0.0856536 -0.0548465 -0.00692951 -0.0180398 0.0093177 -0.0103755 -0.375769 0.0185342 -0.138187 0.118097 -0.0888466 -0.457848 0.414075 -0.26835 0.221176 -0.247748 1.39006 -0.603075 0.455498 -0.896004 0.289859 14.0396 0.0368543 4.44502 0.0835275 2.55845 -0.691282 -0.0590446 -0.228487 -0.0197583 0.0788027 -0.0196596 -0.0748888 -12.0171 0.399391 -4.28584 0.135467 2.54398 0.153185 -1.61322 14.1649 -8.59439 7.13896 -2.40766 -4.57654 -2.73764 3.92665 37.7197 -10.696 12.443 -3.93578 -16.038 -3.74863 4.06662 -7.79218 -51.7685 -0.468243 0.535146 -1.26869 -2.00812 -1.17498 0.938407 -8.30359 -0.486953 -2.9527 -0.334985 -1.84304 23.213 0.358631 8.09047 0.149036 4.97898 47.5121 -3.38115 14.5019 -2.04768 7.52939 -75.5504 1.23103 -26.7136 -2.85468 -17.4533 84.5194 2.41502 28.9537 0.474643 18.4275 -110.628 -4.45451 -38.5776 -1.63232 -3.10056 -1.59019 -14.0201 752.441 7.83816 258.539 2.73831 3.40412 2.67475 91.355 -1332.71 58.263 -420.199 16.6847 34.4869 18.0999 -124.55 -2133.6 17.0469 -740.548 8.92889 -62.3882 5.7448 -266.687 -1310.7 -2019.2 -0.450622 0.531979 -1.24383 -1.94287 -1.16185 0.918009 -8.03316 -0.473429 -2.85742 -0.32564 -1.78382 22.8241 0.348878 7.95124 0.145128 4.8922 46.3934 -3.28618 14.1661 -1.98983 7.3609 -73.2848 1.19884 -25.9162 -2.77394 -16.9354 82.8832 2.34898 28.3873 0.462559 18.0593 -107.213 -4.33083 -37.3918 -1.58704 -3.01412 -1.54606 -13.5925 737.134 7.62498 253.227 2.66381 3.31463 2.60199 89.4438 -1299.58 56.6235 -409.824 16.214 33.5096 17.5897 -121.522 -2071.4 16.6094 -719.006 8.6938 -60.6307 5.59724 -258.959 -1271.34 -1944.05 0.00562271 0.00459492 0.0425556 -0.0761457 0.0262603 -0.0191378 0.100432 0.0409344 0.0400867 -0.0428712 0.0137868 0.208937 0.0830748 0.0885561 -0.310026 0.0214312 -1.61884 -0.0845896 -0.534472 0.125652 -0.323069 -2.7131 -0.0844333 -0.982852 -0.582423 -0.644353 -1.89741 -3.12243 -0.614375 -1.947 -0.497702 1.33095 0.360798 0.502171 0.129818 -0.375051 0.126753 0.205253 6.89792 1.80106 2.71028 0.596814 -6.71577 0.58982 1.17961 46.3305 1.71128 15.3722 0.559398 -2.32861 0.610938 5.03829 -72.62 -1.63211 -25.6266 -0.993796 -10.5508 -0.609412 -9.49164 15.6364 64.0591 0.00583135 0.00536067 0.0406173 -0.0733485 0.0240426 -0.0181627 0.100883 0.0398327 0.0400609 -0.0416974 0.0140553 0.222568 0.0808291 0.0925968 -0.3016 0.0247243 -1.55997 -0.0822048 -0.514961 0.122317 -0.311226 -2.62648 -0.0820778 -0.951839 -0.566558 -0.624253 -1.79078 -3.03749 -0.579309 -1.894 -0.473136 1.32276 0.351087 0.497883 0.126323 -0.364782 0.12334 0.202816 7.1291 1.75237 2.77641 0.580682 -6.53325 0.573876 1.19431 44.7882 1.66314 14.8596 0.543638 -2.26685 0.593797 4.86939 -70.418 -1.58668 -24.8539 -0.96647 -10.2634 -0.592491 -9.20823 15.4577 63.8131 -0.210224 -0.0191201 -1.2082 -0.627335 -0.34151 1.30598 -3.59861 -0.049822 -1.3492 -0.039408 -0.87605 -0.790348 -0.078753 -0.454567 -0.124367 -0.358731 49.0806 0.308859 14.812 0.728226 7.9346 -23.6223 1.15892 -8.42015 -0.151653 -5.30211 24.9581 -0.170448 7.80886 -0.136802 4.84984 -46.2449 -0.449644 -16.7353 -0.172205 -0.373516 -0.152473 -6.50873 -25.1601 -1.69956 -12.5049 -0.64756 -2.68244 -0.638622 -7.06529 -1494.77 -8.41192 -468.46 -2.27545 -17.683 -1.73846 -136.802 -667.589 18.8918 -233.067 7.35133 -5.31421 7.00647 -84.7324 -528.376 -1721.86 -0.203174 -0.0156092 -1.17731 -0.60723 -0.337022 1.27113 -3.48808 -0.0484174 -1.30815 -0.0382852 -0.849547 -0.704232 -0.0765172 -0.420486 -0.120848 -0.335837 47.7687 0.300489 14.4181 0.708247 7.72496 -22.9142 1.12724 -8.16885 -0.14688 -5.14429 24.4454 -0.165588 7.65236 -0.132651 4.75157 -44.8679 -0.436974 -16.2393 -0.167359 -0.362896 -0.148176 -6.31729 -23.0796 -1.65131 -11.6956 -0.629203 -2.60655 -0.62052 -6.71406 -1454.23 -8.18227 -455.784 -2.21376 -17.1966 -1.69164 -133.119 -648.042 18.3772 -226.256 7.15039 -5.15576 6.81519 -82.2651 -512.892 -1669.13 0.00798527 0.0147398 0.00885717 -0.124457 0.00719394 0.130177 0.14152 0.0715253 0.0357429 0.046241 0.00697222 0.631673 -0.0340161 0.24748 -0.161813 0.136402 -0.360829 -0.636209 -0.0627701 -0.532917 0.043836 -4.87855 -0.323605 -1.41973 0.509498 -0.862705 -0.44774 -3.22561 -1.2359 -1.66466 -1.24189 1.85622 0.624029 0.521173 0.228744 0.405227 0.218042 0.103627 19.9544 -0.702407 7.42846 -0.159785 -3.37197 -0.167512 2.98961 11.3574 13.5874 2.56302 4.28552 11.3912 4.55009 0.0603925 -143.702 -7.88821 -44.2308 -3.60215 8.86817 -2.32547 -11.7805 21.5708 110.601 0.00839211 0.0158426 0.00706239 -0.119545 0.00451834 0.127406 0.143033 0.0695455 0.0365828 0.0449767 0.00790303 0.645632 -0.0330263 0.251127 -0.157248 0.138949 -0.317759 -0.618142 -0.0499981 -0.517695 0.0492696 -4.71389 -0.313647 -1.3704 0.495902 -0.83264 -0.350853 -3.13522 -1.17297 -1.61792 -1.18999 1.85182 0.606755 0.52257 0.222411 0.394146 0.212011 0.106144 20.0565 -0.681959 7.44132 -0.155054 -3.27684 -0.162565 2.9799 10.3368 13.2015 2.2565 4.16374 11.0658 4.42096 -0.0199096 -139.127 -7.6497 -42.8039 -3.49449 8.63304 -2.25388 -11.3848 21.38 109.892 0.299459 -0.123035 1.40568 1.31128 0.610757 -1.49273 5.31331 0.191697 1.65925 0.154556 1.00356 -5.34109 -0.0437682 -1.8957 -0.159663 -1.21346 -53.0075 2.28654 -19.0269 1.60656 -10.805 49.8868 4.00269 15.7268 1.1989 9.6261 -42.9846 0.855289 -14.6606 0.1315 -8.97326 70.7892 1.73355 22.6429 0.595308 1.4939 0.565512 6.95314 -172.695 -0.946033 -60.0807 -0.331364 -3.5208 -0.346444 -21.5677 1498.37 -41.7469 526.579 -14.804 -27.5651 -14.6515 193.906 1424.26 82.1231 458.31 27.5086 27.6534 26.4432 141.466 838.582 2025.69 0.289083 -0.12469 1.37124 1.27053 0.602123 -1.45379 5.14775 0.186372 1.60713 0.150186 0.972034 -5.30203 -0.0425686 -1.87957 -0.155417 -1.20173 -51.625 2.22307 -18.5288 1.56168 -10.5236 48.4216 3.89092 15.2633 1.16487 9.34249 -42.0854 0.831195 -14.352 0.127017 -8.78351 68.6661 1.68539 21.9613 0.57877 1.45174 0.549802 6.74218 -170.253 -0.920102 -59.1987 -0.322279 -3.42708 -0.336942 -21.2321 1458.5 -40.5881 512.545 -14.3931 -26.7942 -14.2448 188.723 1383.24 79.8315 445.09 26.7409 26.872 25.705 137.37 813.919 1961.08 -0.0666992 -0.0477184 -0.5778 -0.425462 0.646984 0.588881 -1.17419 -0.29798 -0.430928 -0.169191 -0.24386 -1.96051 0.192218 -0.824732 -0.0580183 -0.533234 23.8187 -2.27936 7.54461 -0.551209 4.80572 -16.2812 4.54384 -6.44446 0.310541 -3.98178 -42.7798 -6.93061 -15.3348 -3.83399 -9.26577 -15.5656 -2.66493 -5.55276 -1.01759 -1.53724 -0.973596 -2.09186 -61.2216 4.01725 -24.0147 1.23273 -1.23816 1.29203 -10.4634 -735.616 45.3607 -237.411 14.7552 9.60718 15.2922 -73.978 -467.915 81.9615 -176.399 39.3936 1.97164 30.2712 -73.8616 -183.602 -666.483 -0.0632661 -0.0426435 -0.565481 -0.410244 0.623131 0.574648 -1.12763 -0.289656 -0.414273 -0.164399 -0.234223 -1.82754 0.18694 -0.775594 -0.0563251 -0.502639 23.2348 -2.21575 7.36102 -0.535405 4.68812 -15.7644 4.42016 -6.24363 0.303623 -3.85776 -41.3983 -6.73733 -14.8442 -3.72684 -8.96945 -15.0101 -2.59049 -5.35717 -0.989183 -1.49373 -0.946399 -2.01976 -57.877 3.90694 -22.7984 1.1989 -1.20206 1.25656 -9.98887 -716.801 44.0945 -231.357 14.3433 9.33005 14.8654 -72.1045 -453.692 79.7331 -171.085 38.3179 1.9493 29.4478 -71.668 -177.415 -641.854 0.0994432 0.13293 0.547872 -0.923052 -0.302832 0.126747 1.72255 -0.0392785 0.519423 0.0291235 0.288364 5.60244 0.0916249 2.01889 0.15425 1.21718 -23.9116 -0.87655 -8.01155 -0.615103 -4.73505 -35.2659 -0.0192705 -11.1936 -0.479532 -7.36092 20.4325 0.708975 6.62034 -0.231669 3.7989 22.2856 -0.302051 6.98277 -0.127769 0.296761 -0.125493 2.04574 175.763 1.96366 61.7713 0.560518 3.27389 0.65829 22.6965 784.214 21.1739 262.883 6.58602 15.2241 6.91577 88.8104 -1011.53 -10.9251 -327.763 0.900016 -16.4015 -2.1386 -102.775 256.021 1167.62 0.0991234 0.135155 0.526404 -0.891927 -0.303922 0.126771 1.69568 -0.0380837 0.512063 0.0284433 0.284651 5.57 0.0891892 2.00392 0.150083 1.20807 -23.1101 -0.85112 -7.74292 -0.597068 -4.57557 -34.1805 -0.0154728 -10.8471 -0.463956 -7.13434 20.1824 0.689646 6.5426 -0.224718 3.75728 21.8468 -0.29277 6.84953 -0.123886 0.289623 -0.121673 2.00959 173.445 1.91139 60.9111 0.54568 3.18539 0.640754 22.352 759.412 20.562 254.568 6.39542 14.7804 6.71616 86.0013 -981.391 -10.5587 -317.971 0.898701 -15.9024 -2.05644 -99.6864 250.457 1144.28 -0.00310533 -0.0083868 0.0396477 0.091375 -0.727101 0.332565 -0.0545246 -0.00809807 -0.0148213 0.00579453 -0.00912572 -0.381763 -0.0168799 -0.11065 0.0651855 -0.0650224 -1.77772 0.327202 -0.655748 0.116165 -0.375857 3.28364 -0.43752 1.15522 -0.977614 0.729441 51.0413 1.24584 16.6906 1.17861 10.4002 -0.689087 -0.0669775 -0.202069 -0.0231938 0.0472574 -0.0228866 -0.0487928 -12.5273 -0.362993 -3.81974 -0.121071 1.39468 -0.125708 -1.03451 59.2636 -7.1907 21.1599 -2.25967 -2.49711 -2.40826 7.97655 88.7743 -7.4794 30.7118 -2.80224 -17.2286 -2.65783 10.9779 -7.66537 -52.682 -0.00378408 -0.0101416 0.0406021 0.087188 -0.703819 0.322261 -0.0593384 -0.0078765 -0.0165205 0.0056183 -0.0101441 -0.413884 -0.0164204 -0.121819 0.0633411 -0.0717764 -1.77403 0.318073 -0.652796 0.112797 -0.374592 3.16304 -0.425894 1.11332 -0.951108 0.703247 49.5209 1.21135 16.1926 1.14577 10.0907 -0.722295 -0.065145 -0.213918 -0.022559 0.0458184 -0.0222607 -0.0532666 -13.0977 -0.353112 -4.01977 -0.117775 1.35521 -0.122285 -1.10783 58.6332 -6.99007 20.9114 -2.19658 -2.42462 -2.34109 7.86853 85.7844 -7.28106 29.6839 -2.72764 -16.7617 -2.58714 10.6145 -7.88549 -54.1422 0.26935 -0.0851484 1.31775 1.12019 0.635509 -1.46396 4.85179 0.110743 1.48873 0.149673 0.878886 -3.65467 -0.0803037 -1.29011 -0.154999 -0.983732 -50.0643 0.939513 -17.3197 1.31227 -9.64147 42.7997 -1.77139 13.5476 -0.0307151 7.47804 -43.5415 -0.120749 -14.7247 -0.069071 -9.16275 65.6164 1.06164 20.7737 0.292989 1.45091 0.31993 6.20555 -116.72 -1.73415 -40.4398 -0.646282 -3.32423 -0.597614 -14.4759 1425.89 -14.6377 489.427 -5.44478 -21.5022 -5.76591 171.666 1227.12 -26.7535 396.756 -13.3823 4.59984 -10.9927 124.194 789.017 1881.42 0.260218 -0.086793 1.28496 1.08568 0.624409 -1.42552 4.70259 0.107644 1.4425 0.145473 0.851509 -3.63853 -0.0781549 -1.28276 -0.150802 -0.97357 -48.7507 0.913133 -16.8647 1.27558 -9.3897 41.5498 -1.72371 13.1506 -0.030741 7.25743 -42.56 -0.117447 -14.3918 -0.0674999 -8.95399 63.6676 1.03195 20.154 0.284773 1.41023 0.310965 6.01856 -115.296 -1.68772 -39.9232 -0.628933 -3.2342 -0.581607 -14.2765 1387.83 -14.2251 476.358 -5.29161 -20.8997 -5.60388 167.078 1191.94 -26.0382 385.365 -13.0212 4.45622 -10.6974 120.616 765.999 1822.61 0.0245704 0.04244 0.0591663 -0.426401 -0.142165 0.421267 0.437586 0.0829067 0.138965 0.0353198 0.073816 1.82168 0.00891706 0.515305 -0.0934199 0.276995 -2.37371 -0.568353 -0.662131 -0.340074 -0.304893 -17.4827 -1.92772 -6.66034 -0.598775 -4.18431 9.35995 -1.89791 4.05314 -1.33515 2.61402 5.78738 0.737905 1.87133 0.280477 0.325602 0.256843 0.582744 57.8468 0.187616 17.3696 0.0647841 -1.94596 0.0447128 4.46428 72.1104 11.7483 21.4299 3.73757 7.10773 4.25302 5.3729 -538.318 -42.5669 -197.436 -18.2084 -14.7637 -16.2053 -78.3682 67.8714 336.574 0.0253166 0.044693 0.0541535 -0.410981 -0.143501 0.410973 0.437861 0.080632 0.139269 0.0344236 0.0742969 1.8428 0.0086655 0.525017 -0.0907116 0.283766 -2.23865 -0.551775 -0.620699 -0.329932 -0.282439 -16.9194 -1.87211 -6.44871 -0.580903 -4.05157 9.27003 -1.84411 3.99757 -1.29699 2.57585 5.73475 0.71765 1.85558 0.272756 0.317295 0.249794 0.578756 57.7388 0.182323 17.3892 0.0629563 -1.88953 0.0434527 4.50933 68.6892 11.4058 20.3619 3.62827 6.89603 4.12932 5.06613 -521.684 -41.3406 -191.376 -17.6848 -14.327 -15.7389 -75.9885 66.9267 332.653 0.139606 0.125052 0.916068 -0.39851 -0.395902 -0.457806 2.36821 0.0118511 0.771294 -0.00233428 0.46827 5.47385 0.100559 1.86185 0.0355205 1.09449 -38.6889 -1.00535 -13.005 -1.1046 -7.26053 -13.6081 0.656478 -4.92767 0.394923 -3.43962 28.7996 -1.37509 8.69438 -1.29725 4.87027 30.0378 0.106573 9.86964 0.0428836 -0.00157979 0.0363437 3.20527 178.144 2.18883 60.2193 0.729048 0.804686 0.743747 20.7233 1226.92 22.5362 411.496 7.63598 25.5566 7.56097 138.939 -349.271 10.1127 -123.419 3.73336 5.65825 3.7236 -45.7276 338.402 1500.48 0.138351 0.128132 0.884909 -0.382582 -0.39599 -0.441591 2.32538 0.0115438 0.757529 -0.00223249 0.459903 5.46527 0.0978724 1.85806 0.0346451 1.09294 -37.5065 -0.977691 -12.6078 -1.07394 -7.03669 -13.1515 0.639545 -4.76463 0.385058 -3.32852 28.4098 -1.33759 8.58931 -1.26156 4.81707 29.404 0.103802 9.66243 0.0417613 -0.00121166 0.0354003 3.13861 176.336 2.13034 59.5955 0.70957 0.784762 0.723878 20.4988 1190.83 21.9167 399.399 7.42608 24.8489 7.35319 134.857 -338.301 9.85335 -119.569 3.63733 5.51925 3.62748 -44.3175 330.754 1469.78 +11 -0.299863 0.0978026 -1.50632 -1.31477 -0.355679 1.53779 -5.3089 0.138531 -1.70223 -0.0278067 -1.09295 4.27353 -0.0436378 1.71174 -0.0584929 1.07969 56.5773 1.22299 18.0462 -0.613666 9.78822 -50.6165 -0.862561 -18.8918 0.565925 -11.363 25.7789 1.40739 8.17801 0.536903 5.13687 -70.5663 1.16076 -22.9465 0.432344 -0.325773 0.414359 -7.25893 138.973 -0.920696 52.5478 -0.267177 -1.22498 -0.31158 21.7572 -1593.08 -27.8652 -516.59 -7.0484 6.17463 -8.20041 -162.574 -1462.25 -20.8949 -528.273 -4.49425 5.35293 -5.61603 -203.926 -833.971 -2136.45 -0.289748 0.0995817 -1.46864 -1.27448 -0.353337 1.49742 -5.14607 0.134754 -1.6498 -0.0269843 -1.05948 4.2523 -0.0423883 1.69677 -0.0567991 1.06933 55.0887 1.18991 17.5725 -0.595993 9.53296 -49.1425 -0.838078 -18.3444 0.551182 -11.0337 25.3369 1.3689 8.04255 0.52257 5.04942 -68.4741 1.12914 -22.2649 0.420551 -0.316294 0.403062 -7.04238 137.226 -0.894311 51.7947 -0.259466 -1.18946 -0.302646 21.3897 -1550.48 -27.1088 -502.791 -6.85829 5.99042 -7.97834 -158.241 -1420.4 -20.3052 -513.193 -4.36595 5.22208 -5.45657 -198.127 -809.671 -2069.88 0.0117425 0.00840597 0.103422 0.0818947 -0.108552 -0.112088 0.208075 0.271191 0.05659 -0.023833 0.0384082 0.346257 -0.405572 0.150974 -0.452836 0.116865 -4.15136 2.01245 -1.40385 0.0799357 -0.944518 3.10858 -12.0273 1.3129 -5.48368 0.995655 7.28136 -10.4568 2.54719 -6.87705 1.58321 2.7764 2.42217 0.814294 0.832452 -0.205409 0.831849 0.192878 10.8399 -8.51856 4.36298 -2.57997 -9.51102 -2.65254 1.94495 124.849 -39.9107 42.0441 -12.486 -1.23815 -13.0936 14.2624 88.6058 -227.936 34.9182 -75.5675 -103.711 -74.3563 15.3721 32.9634 118.822 0.0111382 0.00751592 0.10118 0.079029 -0.10449 -0.109329 0.19982 0.263656 0.0541855 -0.0231909 0.0368359 0.32285 -0.394336 0.142176 -0.440292 0.110848 -4.04878 1.95651 -1.36911 0.0776092 -0.920886 3.01106 -11.694 1.27268 -5.33181 0.96568 7.04408 -10.1669 2.46474 -6.6864 1.5322 2.67726 2.35488 0.784267 0.809324 -0.199881 0.808736 0.185006 10.2492 -8.28258 4.14509 -2.50851 -9.24757 -2.57907 1.85857 121.638 -38.8013 40.9621 -12.1389 -1.20162 -12.7297 13.8949 85.9335 -221.62 33.8772 -73.4736 -100.838 -72.296 14.921 31.8518 114.43 0.187981 0.122895 1.35558 -0.000772135 -1.37745 -0.595536 3.43113 -0.147529 1.12074 -0.133267 0.702664 5.40547 -0.186684 1.87285 -0.225824 1.18388 -47.963 -1.24995 -16.3302 -0.75872 -9.19737 0.0513329 -1.54671 0.164714 -0.842271 -0.020269 99.6913 3.51795 33.1947 2.22879 20.244 46.8046 -1.26729 15.3986 -0.429643 -1.1535 -0.426877 4.99559 176.05 -4.00903 60.2274 -1.32931 -4.84026 -1.33934 21.0705 1273.98 29.5233 431.065 10.3118 18.0356 9.92539 147.964 2.25795 -29.7084 3.59036 -10.2739 -16.1702 -10.0915 3.0707 567.03 2051.27 0.18678 0.128879 1.31093 0.00756515 -1.35548 -0.575173 3.37317 -0.143339 1.10206 -0.129502 0.690704 5.45945 -0.181526 1.88895 -0.219553 1.19199 -46.5184 -1.21348 -15.8392 -0.736546 -8.91831 0.209737 -1.50283 0.213658 -0.817413 0.0124752 97.5346 3.4236 32.4771 2.16904 19.8048 45.8512 -1.23122 15.0865 -0.417439 -1.12086 -0.414733 4.89537 175.594 -3.89825 60.0339 -1.29259 -4.70583 -1.30233 20.9795 1236.81 28.6758 418.499 10.016 17.5174 9.6404 143.657 5.26717 -28.8654 4.51928 -9.98239 -15.693 -9.80516 3.33141 554.497 2011.9 -0.239029 0.590953 -0.332484 -4.52964 -5.26743 3.62708 -3.93501 -0.240168 -1.20556 -0.436589 -0.783543 25.7631 0.166437 8.87322 -0.152529 5.48454 14.8142 -6.32172 3.68704 -4.74112 0.668057 -164.006 -3.7821 -56.4544 0.0276836 -36.5981 363.102 -3.28226 119.565 -0.434556 73.0823 -49.0486 -2.0142 -15.4713 -0.689009 -3.69599 -0.655708 -4.56896 834.132 3.61071 284.282 1.23995 -2.92514 1.38298 98.9704 -486.405 136.811 -135.169 49.1172 102.361 44.8602 -27.3557 -4458.5 -79.5467 -1523.58 -28.2246 -9.88067 -27.2031 -532.461 -544.749 6.74852 -0.21904 0.609119 -0.358134 -4.37562 -5.17732 3.54597 -3.71463 -0.233483 -1.13497 -0.424199 -0.739399 25.7929 0.161941 8.87555 -0.147396 5.48188 15.1613 -6.14562 3.83808 -4.60793 0.802277 -158.955 -3.6739 -54.7198 0.0306098 -35.4799 354.984 -3.19016 116.904 -0.419355 71.4516 -46.7618 -1.95814 -14.7328 -0.669841 -3.59114 -0.637463 -4.33873 827.029 3.51315 281.748 1.20641 -2.82457 1.34553 98.0137 -489.389 132.999 -136.926 47.7491 99.4852 43.6104 -28.4415 -4325.97 -77.2823 -1478.34 -27.4207 -9.54126 -26.4291 -516.681 -521.926 58.1765 -0.184489 -0.0215143 -1.00028 -0.478026 -0.588542 1.15291 -3.13574 0.0446648 -1.02888 -0.0482459 -0.616456 -0.908328 -0.0343094 -0.124368 -0.25755 0.0473413 41.6456 -0.194583 13.6176 -0.896727 7.64921 -17.2438 -1.30057 -5.58431 -0.968285 -3.37231 41.7179 0.454176 13.5634 0.0657565 8.48742 -39.9996 0.374215 -13.2012 0.124077 -0.437751 0.136035 -4.30181 -29.1735 -0.740838 -5.87971 -0.247656 -5.56243 -0.239474 0.650293 -1300.03 2.0265 -428.699 -0.0653245 16.2601 0.948951 -139.952 -466.776 -25.8176 -152.781 -7.11003 -19.1491 -7.74886 -49.0952 -453.616 -1522.96 -0.178714 -0.0191216 -0.974557 -0.463395 -0.575344 1.12223 -3.04362 0.0434413 -0.998616 -0.0469091 -0.598316 -0.844527 -0.0333641 -0.107986 -0.250449 0.0538372 40.5386 -0.189073 13.2559 -0.871911 7.44658 -16.7432 -1.26446 -5.42191 -0.941413 -3.27425 40.6774 0.442059 13.226 0.0642876 8.27552 -38.8501 0.363964 -12.8216 0.120678 -0.425629 0.132309 -4.17798 -27.5344 -0.720426 -5.43861 -0.240832 -5.40907 -0.232873 0.725854 -1265.09 1.96736 -417.183 -0.0647072 15.8096 0.92174 -136.196 -453.472 -25.1015 -148.423 -6.91228 -18.6181 -7.53364 -47.6925 -440.727 -1478.34 0.00403682 0.0071215 0.00747229 -0.0698761 -0.0077688 0.0702535 0.0740428 0.0813216 0.0391436 0.0657939 0.0283191 0.320603 0.111721 0.138405 0.0746167 0.100499 -0.269241 -1.32672 -0.163867 -1.14978 -0.0907668 -2.62206 -1.0341 -0.858422 -0.169236 -0.397837 0.593401 -1.58057 -0.14697 -1.59849 -0.0919636 0.997415 0.724077 0.461577 0.237806 0.586014 0.246813 0.23828 10.5176 2.41135 4.18781 0.78676 1.61224 0.809507 1.83794 7.4534 24.8199 3.87459 7.98196 21.5071 8.17315 2.15907 -73.9844 -19.69 -24.3859 -6.07883 -3.48596 -6.56385 -7.99048 11.882 60.8441 0.00442985 0.00814866 0.00620759 -0.0668883 -0.00958587 0.0688941 0.0764883 0.0791024 0.0395685 0.0640011 0.0284507 0.338171 0.108662 0.143407 0.0725863 0.10304 -0.242046 -1.29004 -0.152724 -1.11802 -0.0842039 -2.5299 -1.00552 -0.828117 -0.164342 -0.382844 0.649827 -1.53711 -0.118635 -1.55447 -0.0748035 1.00983 0.704318 0.462232 0.231317 0.570045 0.240077 0.236221 10.7976 2.34532 4.26266 0.765221 1.56837 0.787342 1.85092 6.87864 24.1338 3.64404 7.76135 20.9131 7.94722 2.05788 -71.5728 -19.1457 -23.5893 -5.91071 -3.38558 -6.38241 -7.72856 11.9096 61.2568 0.131529 0.144159 0.878941 -0.734504 -1.08072 0.0830195 2.33954 -0.1452 0.831547 -0.15157 0.536805 6.41737 -0.18811 2.30013 -0.278389 1.41014 -33.461 -2.14954 -11.3484 -1.5285 -6.21285 -26.1199 0.167367 -8.86414 0.580064 -5.76368 79.722 -5.09947 26.2185 -3.30968 15.6838 30.9618 -1.25118 10.7851 -0.400804 -1.29261 -0.404807 3.89375 210.443 -4.05543 73.6716 -1.32014 -5.94435 -1.31909 26.9019 957.883 43.038 323.575 15.1203 30.7097 14.712 110.816 -698.681 1.79528 -235.882 0.822117 8.92375 0.488204 -80.6462 363.502 1607.43 0.134207 0.155647 0.841546 -0.701912 -1.07748 0.0886626 2.331 -0.141134 0.827352 -0.147255 0.53336 6.57708 -0.182913 2.34916 -0.270429 1.43891 -32.2947 -2.08969 -10.954 -1.48585 -5.99108 -25.1855 0.163996 -8.54823 0.565745 -5.56188 78.5162 -4.95568 25.8264 -3.21595 15.4504 30.6048 -1.21612 10.654 -0.389552 -1.25575 -0.393449 3.84227 211.97 -3.94338 74.0887 -1.28364 -5.77427 -1.28264 26.9798 926.966 41.8411 313.145 14.7001 29.8541 14.3032 107.254 -675.7 1.76743 -228.138 0.806634 8.70693 0.481992 -78.008 357.888 1589.63 0.0385058 0.032409 0.29649 -0.537003 0.188374 -0.11034 0.664951 0.0398835 0.188614 -0.0080541 0.0571898 1.42538 0.241494 0.310326 -0.0202051 -0.00757729 -12.01 -0.414019 -3.81617 0.241703 -2.27076 -20.2186 1.25394 -6.71919 0.39428 -3.86942 -13.6276 -0.784927 -4.91849 -0.0735611 -3.37403 8.57004 0.346065 2.58052 0.120888 -0.0623719 0.0989089 0.67491 46.3361 5.20594 11.9104 1.81312 -0.422559 1.69944 1.59612 365.419 8.92712 118.406 3.22955 -4.19878 3.48315 37.423 -571.379 21.1083 -190.286 6.24449 5.32926 6.88166 -63.2228 98.0605 414.848 0.038551 0.0343147 0.28557 -0.519564 0.178366 -0.105769 0.655997 0.0387851 0.186574 -0.00780719 0.0575461 1.44609 0.234795 0.321866 -0.0195944 0.00479552 -11.6212 -0.40224 -3.69162 0.235274 -2.19642 -19.6083 1.21959 -6.51627 0.383795 -3.75212 -13.0745 -0.762934 -4.72346 -0.0711931 -3.24502 8.41323 0.336533 2.53615 0.117556 -0.0604414 0.096192 0.665424 46.3446 5.06153 12.0127 1.76283 -0.40976 1.65231 1.69707 354.134 8.67343 114.735 3.1378 -4.08802 3.38442 36.2543 -554.568 20.5311 -184.686 6.07419 5.19027 6.69362 -61.3613 96.0302 407.718 -0.240118 0.0736978 -1.09905 -0.912077 -0.877894 1.29609 -4.16137 0.110507 -1.38752 -0.056166 -0.878793 3.13944 -0.242062 1.09806 -0.0654552 0.722138 46.912 -0.148171 15.3698 -1.59619 8.55846 -35.8019 -4.38655 -11.2092 -1.97222 -6.84271 60.0221 0.0483312 20.9774 0.467318 13.1037 -54.1809 0.883458 -18.1136 0.381918 -0.589031 0.324687 -6.07351 98.9823 -5.01569 34.1005 -1.54045 -1.33143 -1.65052 12.1127 -1500.44 -0.641146 -494.832 2.28329 29.4975 0.364488 -161.305 -1055.07 -97.4479 -340.295 -29.0253 -47.194 -27.2471 -102.278 -627.32 -1573.21 -0.230982 0.0774296 -1.07418 -0.881079 -0.862771 1.26314 -4.02388 0.107501 -1.34162 -0.0544756 -0.849877 3.17255 -0.235141 1.10776 -0.0634937 0.726264 45.7243 -0.143065 14.9815 -1.55036 8.34425 -34.6921 -4.26028 -10.8586 -1.91442 -6.6285 58.6638 0.0472238 20.4982 0.454695 12.8022 -52.4817 0.85949 -17.5452 0.371498 -0.571515 0.315881 -5.8827 98.7378 -4.87226 33.9902 -1.49633 -1.29147 -1.60332 12.0566 -1461.1 -0.643582 -481.872 2.2126 28.6471 0.347721 -157.088 -1023.42 -94.6516 -330.046 -28.1865 -45.8218 -26.4594 -99.1622 -608.172 -1520.01 -0.00507742 -0.00867938 -0.0114868 0.093189 0.0123489 -0.0901326 -0.092977 0.00447945 -0.0438749 0.0453669 -0.0254052 -0.388836 -0.00869221 -0.136304 0.169902 -0.0694881 0.420556 -0.119022 0.230545 -0.623199 0.14856 3.53587 -1.1228 1.60705 -0.763108 1.09832 -0.908619 3.06948 0.0134229 0.755098 0.20172 -1.25159 0.0392709 -0.532419 0.000658759 0.401016 0.0101422 -0.253647 -12.7005 -0.18716 -4.3801 -0.0636755 3.64295 -0.0262758 -1.56061 -11.7692 2.23209 -5.6373 1.20575 11.7201 0.99381 -3.02381 100.859 -20.9583 41.828 -7.07017 -14.1873 -6.73748 19.4024 -14.9028 -74.8761 -0.00554248 -0.00990288 -0.00988555 0.0893145 0.0143966 -0.088318 -0.0957866 0.00434874 -0.0444644 0.0440846 -0.0257947 -0.409521 -0.00845496 -0.143035 0.165153 -0.0738829 0.384743 -0.115794 0.216033 -0.606093 0.139417 3.41338 -1.09205 1.55434 -0.742253 1.06292 -0.967279 2.98445 -0.0149806 0.733969 0.179237 -1.2648 0.0381241 -0.533717 0.00061959 0.389681 0.00984189 -0.252027 -13.0246 -0.182051 -4.48453 -0.0619374 3.54114 -0.0255721 -1.59293 -10.9882 2.17157 -5.32812 1.17283 11.3984 0.966737 -2.88815 97.5988 -20.3845 40.5137 -6.87661 -13.7997 -6.5531 18.8128 -14.9156 -75.2884 0.169587 0.144348 1.19679 -0.312586 -1.4244 -0.265148 3.00824 -0.0136325 0.975986 -0.0912218 0.536579 6.07734 -0.150572 2.24262 -0.213995 1.36364 -49.2305 0.746895 -17.3021 0.914735 -10.2884 -11.9644 -2.43175 -4.08649 -1.20756 -2.6185 94.4693 1.80013 30.6328 1.73934 17.956 39.9799 -0.0531792 13.1262 0.000629405 -0.707206 -0.0352916 4.26711 191.35 -3.11877 68.3869 -0.98751 -4.41529 -1.04404 25.8649 1519.36 -12.1842 525.493 -4.72319 -15.2437 -4.60355 188.085 -343.876 -50.4137 -117.188 -19.1092 -26.0793 -17.9531 -41.3047 472.178 1800.27 0.165931 0.142812 1.16122 -0.301675 -1.38884 -0.256441 2.93413 -0.0132083 0.952049 -0.0886257 0.523608 5.96063 -0.146371 2.19775 -0.208011 1.33625 -47.8171 0.726521 -16.8062 0.889751 -9.99322 -11.5898 -2.36297 -3.95865 -1.17301 -2.53696 91.9817 1.75113 29.8275 1.69179 17.4847 38.9541 -0.0512931 12.7901 0.0007564 -0.687003 -0.0341627 4.15821 187.132 -3.03176 66.8543 -0.959955 -4.29181 -1.01491 25.2697 1476.25 -11.8532 510.595 -4.59446 -14.8287 -4.47819 182.76 -333.524 -48.9899 -113.661 -18.5698 -25.3358 -17.446 -40.0637 459.823 1754.46 -0.00395984 -0.00311876 -0.0290282 0.0451471 -0.0196546 0.0169508 -0.0681505 -0.106156 -0.00508354 -0.192471 0.0101307 -0.12988 0.106121 -0.0774657 -0.0669833 -0.0130444 1.27069 0.276192 0.442768 0.656398 0.312892 1.72754 2.42093 0.193109 1.49283 0.10171 1.31588 -0.0821338 0.0360171 -0.255754 0.0338328 -0.879815 -0.91513 -0.142502 -0.337953 -1.65846 -0.321574 0.0671934 -4.05856 2.21004 -2.06557 0.725745 -1.39713 0.640279 -1.17056 -41.7151 -6.15064 -14.3563 -1.9543 -14.4594 -1.63845 -5.01551 49.5764 46.8339 9.26846 17.0718 28.9147 16.3007 -2.09578 -10.0967 -39.2061 -0.00384595 -0.00302302 -0.0282298 0.043899 -0.0191221 0.0164845 -0.0662223 -0.103202 -0.00493136 -0.187115 0.00985528 -0.126079 0.103168 -0.0752478 -0.0651192 -0.012644 1.23553 0.268508 0.430517 0.638134 0.304228 1.67963 2.35357 0.187788 1.4513 0.0989123 1.27975 -0.0798477 0.0351758 -0.248637 0.0329883 -0.855059 -0.889664 -0.138445 -0.328548 -1.61231 -0.312626 0.0653551 -3.94173 2.14855 -2.0068 0.705552 -1.35825 0.622464 -1.13756 -40.5589 -5.97952 -13.9584 -1.89993 -14.0571 -1.59287 -4.87646 48.1999 45.5308 9.01157 16.5968 28.1102 15.8471 -2.03711 -9.81335 -38.1013 -0.100536 -0.101017 -0.620315 0.458625 -0.211274 0.48998 -1.66651 0.00531412 -0.542473 -0.0290089 -0.324401 -4.37111 -0.0492117 -1.42218 -0.169326 -0.863562 27.419 -0.211181 9.26847 -0.392229 5.51887 16.5343 -1.22257 5.58628 -1.38428 3.44378 14.7589 -1.55911 3.8352 -1.2064 2.33837 -20.6775 0.0422313 -6.78731 0.0113192 -0.257856 0.0186228 -2.19515 -141.135 -1.06279 -46.3018 -0.339054 -3.68936 -0.328093 -14.9548 -909.757 3.91214 -306.214 1.23568 7.56142 1.5062 -104.029 447.493 -19.9551 150.642 -6.56102 -22.8725 -6.74061 51.1945 -227.94 -1069.03 -0.098941 -0.101286 -0.60008 0.443424 -0.200459 0.474727 -1.6303 0.00516535 -0.530766 -0.0282351 -0.317414 -4.3162 -0.0478644 -1.40485 -0.164735 -0.852901 26.594 -0.205538 8.9899 -0.381679 5.35285 16.0325 -1.18955 5.4169 -1.3468 3.33953 14.1768 -1.51641 3.67088 -1.17373 2.23858 -20.188 0.0410483 -6.62708 0.0110008 -0.250963 0.0181026 -2.14361 -138.653 -1.03369 -45.4952 -0.329774 -3.58931 -0.319115 -14.6992 -883.152 3.80822 -297.264 1.20292 7.35878 1.46596 -100.991 434.328 -19.4172 146.213 -6.38427 -22.2542 -6.5588 49.6904 -222.323 -1044.05 -0.00237604 -0.00635615 0.0292755 0.0689838 -0.538669 0.243903 -0.0457283 0.0393244 -0.0208315 0.0532357 -0.0134505 -0.285417 -0.00392853 -0.105514 0.0642717 -0.0616084 -1.12414 -0.64847 -0.340569 -0.610626 -0.216261 2.625 1.01212 0.869367 1.09765 0.575059 36.7711 0.432461 12.1093 0.304669 7.25662 -0.631668 0.354114 -0.261583 0.118922 0.479225 0.125409 -0.123102 -9.24749 -0.0858463 -3.30324 -0.0237683 1.36009 -0.0138083 -1.2474 32.1299 12.3825 10.1103 3.77622 11.6689 3.92417 3.12087 75.1593 19.7855 25.0348 7.21031 21.3032 7.18776 8.36255 -7.67523 -45.0813 -0.00293585 -0.00765103 0.0297837 0.0657549 -0.521437 0.236455 -0.050108 0.0382232 -0.0221529 0.0517408 -0.0142298 -0.308723 -0.00384481 -0.113003 0.0624688 -0.06616 -1.11811 -0.630745 -0.339611 -0.593956 -0.215548 2.52722 0.983749 0.836841 1.06705 0.553939 35.6755 0.420517 11.7481 0.296139 7.04017 -0.66513 0.344197 -0.271471 0.115593 0.465767 0.121898 -0.125504 -9.65365 -0.084001 -3.43267 -0.0232907 1.32194 -0.0136052 -1.28661 31.7175 12.044 9.99155 3.6731 11.3503 3.81696 3.08956 72.6009 19.2312 24.1808 7.00835 20.7092 6.9865 8.07619 -7.92253 -46.3749 0.0453372 0.0794228 0.0908451 -0.853828 0.748993 0.076265 0.808156 -0.085709 0.308729 -0.0988852 0.214956 3.41231 -0.0109015 1.23151 -0.104016 0.798207 -3.63006 -0.0890018 -1.0679 -0.0751488 -0.405662 -35.0089 3.33397 -12.964 2.2349 -9.06344 -48.6728 0.0303326 -16.4664 -1.05662 -10.0522 10.6916 -0.732706 3.91409 -0.229812 -0.838634 -0.240803 1.53797 108.39 -0.229037 38.146 -0.0719049 -2.15261 -0.0803196 14.0377 110.126 2.08806 33.8478 0.532342 1.81392 0.664946 9.28275 -1077.99 62.5393 -387.702 21.9716 40.9736 21.8145 -149 125.403 625.609 0.0468769 0.0839386 0.0817358 -0.823099 0.717347 0.0772594 0.81007 -0.0831543 0.30829 -0.0958917 0.213908 3.45804 -0.0105927 1.24424 -0.100943 0.804239 -3.39435 -0.0854704 -0.99323 -0.0719802 -0.367099 -33.8841 3.24201 -12.5518 2.17362 -8.77893 -46.9557 0.0298135 -15.8857 -1.02591 -9.69831 10.6066 -0.710837 3.87619 -0.222919 -0.813188 -0.233591 1.51894 108.316 -0.222549 38.0676 -0.0698678 -2.08896 -0.0780438 13.9762 104.305 2.00837 31.9858 0.510077 1.7414 0.639235 8.71703 -1044.75 60.8184 -375.804 21.3685 39.8542 21.2149 -144.466 123.765 618.876 0.00583746 0.0156567 -0.0219374 -0.0701479 0.384336 -0.168526 0.102459 0.0160569 0.0249838 -0.00700857 0.0108873 0.701918 0.0767407 0.18378 -0.0311532 0.0910371 0.952527 -0.107328 0.311227 0.248063 0.214839 -2.38721 -0.317423 -0.818806 0.396722 -0.571832 -27.6948 0.0811533 -9.18876 -0.0116332 -5.63468 1.31399 0.13586 0.361028 0.0496403 -0.0583629 0.0481154 0.0679484 23.0204 1.66 6.59353 0.585954 -0.66811 0.569863 1.4652 -30.4826 2.23831 -10.0337 0.505487 -5.3029 0.603686 -3.26234 -61.2009 -5.63532 -20.8455 -2.11115 6.60223 -1.98642 -7.25684 14.8844 99.6669 0.00658764 0.0175566 -0.0236189 -0.066404 0.370035 -0.162591 0.107351 0.0156268 0.0268708 -0.0068048 0.0121453 0.733108 0.0746749 0.195565 -0.0302777 0.0986723 0.974859 -0.10427 0.318867 0.241599 0.218748 -2.29095 -0.308513 -0.786017 0.386272 -0.549909 -26.8039 0.0790362 -8.89286 -0.0111239 -5.45368 1.34314 0.13222 0.372893 0.0483093 -0.0566645 0.0468264 0.0733659 23.4813 1.61531 6.77703 0.570175 -0.649329 0.554523 1.54663 -30.675 2.17449 -10.1018 0.49072 -5.16466 0.586289 -3.28766 -59.0017 -5.47733 -20.0991 -2.05209 6.42847 -1.93087 -6.99879 15.0278 100.545 +12 0.221846 -0.0665312 1.08077 0.873475 0.851154 -1.36629 3.93034 -0.220721 1.37558 -0.0174856 0.804356 -2.89413 -0.0256122 -0.913484 0.0762985 -0.727347 -40.5824 -2.38333 -13.1218 -0.329862 -7.32407 33.6372 2.1147 12.1547 0.117182 7.27891 -61.4199 0.148286 -20.503 -0.444986 -12.4814 52.2543 -1.90694 18.0148 -0.622911 -0.0963245 -0.63977 6.40788 -93.9767 -0.567812 -30.233 -0.142225 1.62201 -0.177205 -9.309 1142.6 48.2523 373.842 15.9927 10.0218 15.7001 119.947 971.829 43.5818 343.393 11.9592 5.94613 12.9634 128.088 617.624 1604.13 0.214959 -0.0665557 1.05256 0.847707 0.830767 -1.32944 3.81508 -0.214648 1.33535 -0.0170259 0.780782 -2.85443 -0.0249241 -0.901684 0.0741597 -0.715348 -39.4927 -2.31783 -12.7698 -0.321063 -7.12811 32.6768 2.05605 11.8084 0.113584 7.07148 -59.8366 0.144042 -19.9746 -0.432907 -12.1595 50.752 -1.85448 17.4975 -0.605776 -0.0938684 -0.62217 6.22428 -92.2507 -0.552545 -29.6882 -0.138439 1.57652 -0.172453 -9.14888 1111.63 46.9258 363.714 15.5531 9.75088 15.2686 116.701 944.39 42.3735 333.707 11.6273 5.77499 12.6037 124.482 600.045 1556.7 -0.00745288 -0.0067394 -0.0550754 0.113676 -0.031431 0.0171675 -0.134189 0.12695 -0.0348012 0.112254 -0.0263424 -0.290591 0.036271 -0.0466179 0.0764615 -0.058833 2.20063 -0.446478 0.762253 -0.422839 0.441759 4.31686 -2.06045 1.43601 -1.20894 0.789115 2.09462 -1.27423 0.568313 -0.767373 0.278565 -1.80006 1.12835 -0.513249 0.399027 0.995972 0.387089 -0.119312 -9.23638 0.759165 -2.0253 0.314005 1.60308 0.26876 0.0248913 -66.0812 8.72688 -22.616 2.92104 8.28146 2.79917 -7.93176 123.064 -38.1339 41.1344 -14.1921 -22.2136 -13.4356 13.8414 -21.4283 -82.9195 -0.00753973 -0.00724449 -0.052888 0.109897 -0.0294521 0.0163225 -0.133084 0.123415 -0.0347157 0.109121 -0.026146 -0.297072 0.0352512 -0.0501824 0.0743245 -0.0601255 2.12637 -0.434228 0.736696 -0.411228 0.426807 4.18523 -2.00361 1.39217 -1.17563 0.764742 1.9993 -1.23901 0.540111 -0.746176 0.263354 -1.77346 1.09694 -0.506855 0.387917 0.968172 0.376309 -0.118661 -9.28574 0.737821 -2.07119 0.305199 1.55827 0.26121 -0.00996774 -63.9835 8.4875 -21.9002 2.84092 8.05409 2.72241 -7.68217 119.425 -37.0821 39.9172 -13.8006 -21.6018 -13.065 13.4314 -21.0419 -81.7751 0.143857 0.110193 0.917407 -0.230697 -0.0826456 -0.621395 2.63397 -0.107827 0.832896 -0.0633219 0.489841 4.87979 -0.0934096 1.54807 -0.061331 0.85698 -32.4222 -1.85985 -10.9716 -1.08278 -5.97083 -8.76735 0.64691 -2.8798 0.118192 -1.77714 6.3127 0.250272 2.60575 0.184326 2.12211 35.9676 -0.923434 11.5841 -0.280766 -0.531484 -0.31411 3.59122 159.279 -1.99821 51.4089 -0.639588 -1.29399 -0.684149 16.0021 860.858 37.932 290.089 11.7342 22.2847 12.3483 98.8176 -251.762 11.5545 -83.1898 3.45845 1.2939 3.82129 -27.0448 435.966 1638.68 0.144724 0.118577 0.883021 -0.214257 -0.0994404 -0.599423 2.60561 -0.104685 0.824687 -0.0614376 0.485274 4.99242 -0.0907822 1.5878 -0.059524 0.882899 -31.3718 -1.80622 -10.6168 -1.05144 -5.77363 -8.33317 0.63131 -2.73603 0.117255 -1.68938 6.82784 0.245449 2.76423 0.180603 2.20229 35.3811 -0.89642 11.3998 -0.272519 -0.515561 -0.304934 3.53725 160.236 -1.94199 51.7749 -0.621585 -1.2558 -0.664909 16.1557 834.433 36.8459 281.192 11.3965 21.6448 11.9941 95.7928 -241.146 11.2786 -79.6671 3.37776 1.30255 3.73039 -25.8866 427.655 1614.22 0.126416 -0.182384 0.244403 1.89548 3.60738 -2.22352 2.09278 0.119004 0.726544 0.190918 0.590397 -7.95671 0.176808 -2.36145 0.0776513 -1.03198 -10.7319 0.0143551 -4.08293 -0.759486 -2.19114 68.6556 2.42528 27.0857 -0.564844 18.6764 -248.321 -0.177702 -78.2108 -1.99991 -45.9669 26.1351 0.998388 8.95758 0.300519 1.62117 0.346134 3.1476 -257.673 3.7869 -79.6773 1.24751 1.55943 1.36774 -22.3663 350.7 -0.0376674 128.004 -0.108162 16.8614 -0.602849 50.1945 1866.63 48.57 700.488 21.8351 -5.89445 18.3918 284.819 290.541 402.412 0.118598 -0.188498 0.248921 1.8338 3.52572 -2.16832 1.99889 0.115702 0.694433 0.185539 0.566827 -7.97665 0.171901 -2.37621 0.0752102 -1.05157 -10.6803 0.0133912 -4.05204 -0.739326 -2.18007 66.5916 2.35714 26.2813 -0.550459 18.1262 -242.085 -0.173313 -76.2594 -1.94579 -44.8236 25.1123 0.970689 8.60972 0.292178 1.57551 0.336536 3.02709 -255.709 3.68181 -79.1957 1.21289 1.50999 1.3298 -22.3227 346.331 -0.0243002 126.248 -0.100826 16.4135 -0.582146 49.4053 1812.06 47.2077 680.128 21.2246 -5.75352 17.8769 276.61 280.007 374.625 -0.292821 0.00984512 -1.78756 -1.2782 0.728542 1.56488 -4.9613 0.0208658 -1.71755 0.102856 -1.10592 0.557313 0.0669027 0.137589 0.243354 0.0492741 74.5142 -1.93757 24.224 -1.92572 13.6256 -46.0524 1.04629 -15.1533 0.209861 -8.76146 -51.2186 -1.95524 -16.0843 -0.469852 -8.82014 -63.2193 0.16845 -21.6271 0.0542692 0.831869 0.069857 -7.57984 19.4604 1.44361 5.45001 0.487583 5.25455 0.483935 1.07278 -2327.01 36.6938 -764.423 11.6105 35.7727 12.7491 -247.656 -1246.1 12.6416 -412.18 6.59471 -0.668021 5.28321 -135.2 -716.559 -2257.92 -0.279999 0.0217056 -1.7502 -1.23296 0.688634 1.52845 -4.78441 0.0203106 -1.65682 0.100116 -1.06736 0.803647 0.0650896 0.221108 0.236883 0.100395 72.7123 -1.88324 23.6407 -1.87151 13.3011 -44.605 1.02032 -14.6761 0.206069 -8.48401 -49.1079 -1.89921 -15.4074 -0.454692 -8.43608 -61.1376 0.163975 -20.9178 0.0528297 0.809744 0.0679898 -7.33311 24.569 1.40449 7.18317 0.474373 5.11481 0.47083 1.67213 -2268.2 35.6629 -745.138 11.2838 34.7627 12.3913 -241.431 -1208.58 12.3444 -399.76 6.43104 -0.614145 5.15505 -131.118 -693.944 -2177.01 0.0273493 0.0489072 0.0361105 -0.448445 0.0333906 0.451396 0.501839 0.0346328 0.160468 -0.0252526 0.0972806 2.2017 0.087653 0.686701 -0.1826 0.418833 -1.28075 -0.250566 -0.494363 0.372827 -0.313282 -16.8231 0.322731 -5.57978 0.887175 -3.30809 -2.13892 -0.277212 -0.38643 0.917151 -0.234783 6.76103 0.315724 2.19676 0.124115 -0.216823 0.114386 0.69634 72.2279 1.90078 23.0692 0.658245 -3.92018 0.638039 7.03816 35.2573 4.80776 13.0363 0.687048 -6.87102 0.889031 5.25406 -474.64 4.71549 -157.804 1.73579 14.7962 1.58219 -52.3099 80.5481 414.745 0.0300567 0.0559563 0.0278472 -0.428795 0.0185367 0.442912 0.518798 0.0337861 0.166357 -0.0244563 0.100851 2.32224 0.0853181 0.728262 -0.177446 0.443716 -1.10968 -0.242177 -0.435206 0.363737 -0.276747 -16.2228 0.315056 -5.38035 0.864473 -3.18932 -1.58097 -0.269359 -0.209057 0.892647 -0.127897 6.8486 0.307982 2.22795 0.121019 -0.209954 0.11156 0.708012 74.1485 1.85014 23.7388 0.640697 -3.80953 0.621039 7.28046 31.7493 4.64756 11.8264 0.659258 -6.7038 0.855252 4.82235 -458.999 4.60839 -152.6 1.69555 14.4212 1.5462 -50.5818 80.7648 417.656 -0.127705 -0.141845 -0.832612 0.7443 0.864612 -0.0436295 -2.27274 0.131105 -0.730693 0.123435 -0.4512 -6.31965 0.167083 -1.82083 0.155531 -1.00823 31.6883 1.7147 10.6617 1.13739 5.73579 26.4681 -1.43768 9.11295 -1.20986 5.59204 -63.8842 -0.990976 -21.0948 -0.994644 -12.3878 -30.083 1.12801 -9.80129 0.364164 1.04647 0.362095 -3.1072 -207.294 3.60005 -62.9402 1.18463 3.28312 1.15133 -16.7824 -907.052 -34.6239 -304.769 -12.6477 -23.1558 -12.0086 -103.178 707.992 -24.4657 241.359 -8.09485 -20.1521 -8.00694 84.0431 -353.216 -1568.71 -0.13058 -0.153627 -0.796269 0.711252 0.867614 -0.0504587 -2.26683 0.127419 -0.729507 0.119879 -0.450241 -6.48702 0.162454 -1.88453 0.150895 -1.0489 30.5662 1.66661 10.2845 1.10532 5.52615 25.5208 -1.3999 8.78915 -1.1785 5.39421 -63.122 -0.969801 -20.8464 -0.971792 -12.2466 -29.7571 1.09628 -9.69926 0.353899 1.01625 0.351889 -3.07784 -209.015 3.50031 -63.6844 1.1518 3.18502 1.11941 -17.1467 -877.439 -33.6546 -294.823 -12.2944 -22.5046 -11.6729 -99.8136 684.699 -23.8238 233.446 -7.88237 -19.6314 -7.79707 81.306 -347.944 -1552.35 0.0875151 0.0600066 0.749072 0.563892 -0.821779 -0.768009 1.49162 -0.11966 0.406834 0.0512734 0.230841 2.52817 0.114766 0.698112 0.303636 0.410992 -30.4599 -2.72518 -10.9353 0.113823 -6.90939 21.2141 7.2216 6.87424 5.63126 3.77674 59.678 -3.78158 18.7135 0.827241 11.0982 19.1408 -1.0163 5.62113 -0.289436 0.454227 -0.347199 1.36955 81.0168 2.48575 23.9128 0.910008 6.55427 0.760969 5.90857 927.976 56.6508 326.213 20.9678 -0.508781 18.8591 120.23 599.351 138.755 196.288 47.6223 108.338 46.0067 63.0033 218.536 872.385 0.0830943 0.0533627 0.732868 0.543811 -0.79045 -0.749228 1.43305 -0.116347 0.389789 0.0498039 0.22095 2.35071 0.1115 0.642915 0.295084 0.378015 -29.7055 -2.64958 -10.6623 0.110094 -6.73614 20.5403 7.01909 6.65507 5.47329 3.65482 57.7073 -3.67628 18.0892 0.803608 10.7269 18.4614 -0.988171 5.41551 -0.281434 0.441221 -0.337589 1.31483 76.4559 2.41502 22.4771 0.884134 6.36967 0.739261 5.48644 904.025 55.079 317.765 20.386 -0.483347 18.3359 117.098 581.088 134.865 190.296 46.2872 105.299 44.7166 61.0724 211.194 840.196 0.190035 -0.0612064 0.870123 0.7007 0.95082 -1.18017 3.29323 -0.175453 1.19332 -0.0433931 0.825229 -2.60598 0.102907 -0.554897 -0.110588 -0.0892548 -37.1416 -0.446745 -12.2266 0.913657 -6.76265 27.5025 2.83596 8.52038 0.94588 5.20679 -64.9632 0.328474 -21.6967 -0.432379 -12.8001 42.877 -1.46365 15.1621 -0.522035 -0.296972 -0.513171 5.58728 -82.1494 2.1164 -20.8551 0.594296 -2.33884 0.650231 -2.64749 1187.95 12.5294 393.011 3.03963 -15.8923 3.92261 128.963 810.469 64.3662 259.627 20.7502 25.0658 17.7138 76.6981 496.436 1235.76 0.182764 -0.0641793 0.850539 0.676665 0.931844 -1.14982 3.18406 -0.170612 1.15421 -0.0422729 0.798636 -2.63088 0.0999099 -0.572069 -0.107595 -0.106447 -36.2034 -0.435007 -11.9182 0.887149 -6.59386 26.6456 2.75377 8.25216 0.917311 5.04271 -63.4048 0.319076 -21.1767 -0.420646 -12.4946 41.5291 -1.42328 14.688 -0.507639 -0.289481 -0.499031 5.41405 -81.8929 2.05473 -20.9542 0.57686 -2.27551 0.631231 -2.80223 1156.86 12.1951 382.731 2.95996 -15.4276 3.81807 125.595 786.068 62.5092 251.774 20.1482 24.3229 17.1978 74.3466 481.255 1193.76 -0.003937 -0.0106427 0.0139583 0.0548797 -0.280971 0.122257 -0.0729339 0.0375938 -0.0178742 0.078871 -0.00942611 -0.474513 0.0271704 -0.124102 0.250631 -0.0854683 -0.539223 -0.687576 -0.18897 -1.0171 -0.19613 2.07611 1.33283 0.712884 0.660348 0.541819 19.661 0.0519186 6.40033 0.0958287 3.8761 -0.985407 0.333679 -0.271841 0.117075 0.699226 0.107761 -0.0517113 -15.4755 0.583136 -4.43009 0.20768 5.37569 0.163367 -0.987346 15.3633 12.9676 5.31106 4.41623 19.1901 4.36357 1.83635 59.1606 25.6201 20.1474 8.83938 12.772 8.77534 6.97562 -11.7546 -72.4988 -0.00448403 -0.0119337 0.0149627 0.0519567 -0.270612 0.118141 -0.076746 0.0365467 -0.0193329 0.0766598 -0.0103484 -0.495447 0.0264155 -0.132044 0.243646 -0.0899472 -0.550505 -0.668629 -0.192557 -0.989112 -0.196159 1.99194 1.29563 0.684208 0.641812 0.521387 19.0264 0.0503452 6.19295 0.0929131 3.75059 -1.00996 0.324384 -0.281681 0.113814 0.679622 0.104759 -0.0561259 -15.7791 0.566934 -4.55192 0.201911 5.22586 0.158823 -1.0418 15.4319 12.6103 5.33019 4.29454 18.662 4.24333 1.84193 57.015 24.9052 19.4196 8.59276 12.4135 8.53051 6.72532 -11.8899 -73.1837 0.0871248 0.0795039 0.550256 -0.338306 0.373773 -0.584833 1.54961 -0.0457378 0.516976 -0.0705784 0.353714 3.36955 0.11251 1.28167 -0.0355138 0.94143 -22.6113 -0.0852984 -8.0131 0.402011 -4.73141 -12.9419 1.97968 -3.9849 1.20593 -2.47701 -24.6805 1.06126 -7.98947 1.1024 -4.78188 20.6129 -0.370146 6.89375 -0.103845 -0.573043 -0.143814 2.31922 106.325 2.37906 38.7964 0.704675 -0.705243 0.700807 15.2415 697.587 3.21687 242.639 0.206654 -6.63017 0.536556 87.8099 -371.904 33.8583 -118.391 9.8518 19.9565 10.8711 -34.7925 243.555 947.922 0.0861696 0.0807528 0.531627 -0.32578 0.357965 -0.566725 1.51961 -0.0444056 0.506996 -0.0685262 0.346567 3.34855 0.109436 1.27035 -0.0344508 0.929906 -21.9153 -0.0824972 -7.76782 0.391369 -4.5861 -12.5229 1.92685 -3.854 1.17407 -2.39578 -23.8162 1.03307 -7.70762 1.07275 -4.61294 20.1563 -0.359315 6.74124 -0.100766 -0.556309 -0.139618 2.268 104.896 2.31405 38.2286 0.685442 -0.684047 0.681686 14.9892 676.831 3.11874 235.439 0.198002 -6.45667 0.518688 85.2164 -360.443 32.9589 -114.718 9.5931 19.4334 10.5839 -33.693 237.822 927.339 -0.00959773 -0.00755231 -0.0705343 0.109679 -0.0475425 0.0408522 -0.165236 0.0897275 -0.0859994 0.158097 -0.0587188 -0.314837 -0.0925125 -0.0729089 0.0427433 -0.0558567 3.08722 -0.13355 0.916754 -0.37282 0.514848 4.19657 -2.73723 1.75262 -2.09719 0.966214 3.18215 0.75767 1.10351 0.896531 0.678286 -2.13342 0.768873 -0.979719 0.279541 1.35639 0.272609 -0.506418 -9.84158 -1.93075 -2.61455 -0.631075 0.887343 -0.570448 -0.444063 -101.346 2.66507 -31.3991 0.79207 7.93108 0.627607 -8.93149 120.429 -51.1092 47.0698 -17.0311 -39.261 -17.0215 20.6228 -24.4842 -95.0773 -0.00933435 -0.00735109 -0.0685622 0.106619 -0.0462052 0.0397101 -0.16067 0.0872306 -0.0836171 0.153698 -0.0570914 -0.306262 -0.0899384 -0.0709422 0.0415537 -0.0543397 3.00111 -0.129835 0.891175 -0.362447 0.50048 4.07963 -2.66107 1.7038 -2.03884 0.939296 3.09313 0.736587 1.07265 0.871584 0.659315 -2.07433 0.747477 -0.95255 0.271762 1.31864 0.265023 -0.492357 -9.57161 -1.87703 -2.54309 -0.613516 0.862647 -0.554575 -0.43214 -98.5215 2.59095 -30.5238 0.770041 7.71042 0.610154 -8.68245 117.075 -49.6871 45.759 -16.5572 -38.1686 -16.5479 20.0486 -23.8053 -92.4455 -0.160661 -0.14843 -1.1346 0.422154 1.51237 0.151272 -2.6548 0.0056727 -0.903506 0.0469187 -0.542484 -6.37067 0.0428004 -2.24648 0.193757 -1.38069 50.2192 -0.942023 17.0563 -0.899533 10.2713 15.2433 1.40822 4.80883 0.76159 3.02343 -106.277 -3.23959 -35.067 -1.34194 -20.7485 -32.9055 0.0442051 -11.1259 0.0103276 0.358915 0.0129724 -3.81547 -205.143 0.910056 -71.0277 0.302634 4.08243 0.295413 -25.4416 -1667.01 19.4503 -562.882 6.44496 17.855 6.64759 -192.489 412.769 27.3727 132.792 9.12497 15.7016 9.06573 41.1249 -362.547 -1658.69 -0.156121 -0.144045 -1.10364 0.410772 1.47022 0.147274 -2.58072 0.00551665 -0.8783 0.0456285 -0.527349 -6.18881 0.0416221 -2.18247 0.188426 -1.34138 48.8424 -0.916053 16.5887 -0.874726 9.98964 14.8279 1.36948 4.67785 0.740672 2.94104 -103.332 -3.15031 -34.0952 -1.30492 -20.1734 -31.9911 0.0429891 -10.8168 0.0100437 0.349047 0.0126157 -3.70949 -199.355 0.885002 -69.0254 0.294303 3.97011 0.28728 -24.7255 -1621.24 18.9141 -547.424 6.26728 17.3625 6.46433 -187.203 401.478 26.6197 129.161 8.87396 15.2701 8.81634 40.001 -352.495 -1612.56 0.000805231 0.00209967 -0.00924514 -0.0226486 0.171727 -0.0768083 0.0154264 -0.0143123 0.0130183 -0.0413507 0.0134787 0.0940279 0.104241 0.0335522 0.0227717 0.0047309 0.354982 0.429527 -0.0647211 0.789536 -0.168545 -0.862014 -1.47179 -0.301383 -1.04656 -0.072268 -11.7227 -0.161842 -4.21445 -0.273668 -2.66921 0.212793 -0.128899 0.142187 -0.0496347 -0.372682 -0.0476846 0.0963003 3.04394 2.21161 1.06174 0.768285 0.483941 0.752096 0.386178 -10.1458 -8.17666 0.0775759 -2.74798 -15.0123 -2.59428 2.32207 -24.6831 -28.2823 -8.52559 -9.93903 -20.1136 -9.9834 -3.04715 2.58383 14.9946 0.000979477 0.00250363 -0.00940346 -0.0216072 0.166244 -0.0744633 0.016773 -0.0139123 0.0132548 -0.0402016 0.0134682 0.101229 0.101372 0.0358939 0.0221526 0.00656432 0.353035 0.417728 -0.0602839 0.767806 -0.162244 -0.830267 -1.43104 -0.290385 -1.01758 -0.0686239 -11.3738 -0.157373 -4.08968 -0.266077 -2.59047 0.22291 -0.125297 0.143638 -0.04825 -0.362325 -0.046353 0.0954647 3.1677 2.15075 1.10174 0.747141 0.470784 0.731399 0.398652 -10.0148 -7.95204 0.0251041 -2.67249 -14.5991 -2.52303 2.24078 -23.8498 -27.4992 -8.23906 -9.66383 -19.5566 -9.70701 -2.9456 2.65676 15.378 -0.0460474 -0.080426 -0.101495 0.857959 -0.591302 -0.161961 -0.82033 0.0920419 -0.297511 0.131086 -0.215357 -3.45284 0.00426562 -1.02224 0.132519 -0.568763 4.06509 -0.122625 1.65675 -0.517434 1.16362 35.1802 -3.036 12.8982 -2.17568 8.9742 38.3929 0.289223 12.4818 0.620341 7.66593 -10.8505 0.787993 -3.83311 0.250013 1.12075 0.250299 -1.42987 -109.65 0.0894949 -33.8821 0.0248557 2.75158 0.0277803 -9.58318 -123.422 2.18486 -47.3161 0.811545 10.2109 0.833565 -20 1083.29 -56.3893 386.952 -19.6379 -39.7326 -19.3946 147.575 -127.255 -633.984 -0.0475019 -0.0847574 -0.0922357 0.827265 -0.564354 -0.160461 -0.821329 0.0893114 -0.297197 0.127187 -0.214182 -3.49415 0.00414433 -1.03979 0.128643 -0.580618 3.82016 -0.120154 1.56647 -0.503835 1.10426 34.0536 -2.95241 12.4889 -2.11602 8.69287 36.9741 0.280721 12.0163 0.601973 7.38104 -10.7561 0.764588 -3.79582 0.242558 1.08737 0.242827 -1.41334 -109.472 0.0869502 -33.9012 0.0241482 2.67107 0.0269891 -9.63988 -117.288 2.14334 -45.0945 0.795671 9.94316 0.816774 -19.1385 1049.96 -54.8411 375.098 -19.1004 -38.6474 -18.863 143.089 -125.521 -626.761 0.0132005 0.0228124 0.0254499 -0.232491 -0.0114705 0.227296 0.229201 -0.0239932 0.0796814 -0.0570903 0.0380232 1.02687 0.0327487 0.348735 -0.15597 0.162905 -1.03719 0.802638 -0.417541 1.17175 -0.20134 -7.93904 1.05762 -2.80593 0.967011 -1.77548 0.94395 1.60701 -0.0589824 1.70753 -0.160523 2.92929 -0.201929 1.00512 -0.0663006 -0.480219 -0.0687574 0.353105 33.7209 0.710642 11.386 0.214848 -3.36226 0.220463 3.88714 32.4929 -16.9461 12.3559 -5.68419 -24.7305 -5.54176 5.1415 -203.767 17.4559 -70.8231 5.60519 15.9189 5.67474 -25.3519 33.1256 183.106 0.0143144 0.0259596 0.0210731 -0.223205 -0.0174557 0.223354 0.235414 -0.0233349 0.081676 -0.0555208 0.0395088 1.08039 0.0318836 0.366445 -0.151693 0.174857 -0.931091 0.781129 -0.380184 1.14041 -0.180119 -7.67275 1.02946 -2.71272 0.941293 -1.71696 1.14579 1.5636 0.0185958 1.66157 -0.110323 2.95481 -0.196389 1.01295 -0.0644808 -0.467016 -0.06687 0.355296 34.5644 0.691866 11.6642 0.209187 -3.27005 0.214655 3.97805 29.9625 -16.492 11.4701 -5.53188 -24.0692 -5.39327 4.81793 -197.369 16.9914 -68.6097 5.45628 15.4959 5.52375 -24.5654 33.1136 183.942 +13 0.27806 -0.0853718 1.37543 1.16625 0.547479 -1.47807 4.92473 -0.150596 1.74917 -0.052781 1.1466 -3.7221 -0.0364306 -0.995504 -0.148769 -0.510983 -51.6533 -1.06808 -16.2577 0.246421 -8.72922 44.906 0.00907222 16.9818 -1.20876 10.4555 -39.5662 1.38926 -12.8066 0.771887 -7.44651 65.4682 -1.27258 22.7971 -0.466209 -0.394424 -0.461459 8.27025 -120.952 -0.805695 -35.0397 -0.262203 -3.24623 -0.290322 -8.10359 1454.36 24.5297 467.518 6.25617 0.252005 7.16097 144.266 1297.35 3.97115 472.962 -0.937144 -18.3619 0.00586861 185.392 773.768 2001.75 0.26909 -0.0861707 1.34021 1.13125 0.537634 -1.43874 4.77732 -0.146472 1.69705 -0.0513629 1.11263 -3.68751 -0.0354569 -0.990772 -0.144719 -0.510576 -50.2791 -1.03907 -15.8262 0.239102 -8.49878 43.6124 0.00834566 16.4948 -1.17602 10.1558 -38.664 1.35066 -12.5167 0.750239 -7.27926 63.5594 -1.23775 22.1338 -0.45344 -0.38388 -0.448821 8.03057 -119.086 -0.784142 -34.5638 -0.255203 -3.15784 -0.282545 -8.0441 1415.18 23.8616 454.937 6.08661 0.254761 6.96633 140.393 1260.49 3.85237 459.556 -0.914279 -17.867 0.00257194 180.155 751.508 1941.15 -0.0207316 -0.0187814 -0.15532 0.320204 -0.0856138 0.043533 -0.37327 -0.00248287 -0.0879564 -0.013178 -0.028361 -0.809772 0.304863 -0.151896 0.237435 -0.107602 6.20635 -0.136497 2.0299 0.0797507 1.0879 12.16 1.04639 3.9553 0.698739 2.10636 5.70438 -1.80465 2.11064 -1.07901 1.26743 -5.00716 -0.0310745 -1.34881 -0.0326004 -0.130271 -0.0287706 -0.243544 -25.7379 6.39757 -6.10562 2.20104 4.97915 2.03267 -0.409633 -186.369 2.11423 -61.3821 0.924603 -2.13941 0.81777 -19.965 346.658 22.836 114.164 11.1705 15.4639 9.65933 37.1631 -59.6063 -230.768 -0.0209726 -0.0201842 -0.149178 0.309583 -0.0801614 0.0413002 -0.370192 -0.00245273 -0.0879624 -0.012868 -0.0290593 -0.827734 0.29637 -0.161186 0.230804 -0.112747 5.99746 -0.133079 1.96132 0.0772179 1.05022 11.7897 1.01653 3.83444 0.678736 2.04102 5.44269 -1.75495 2.01752 -1.04932 1.21147 -4.93313 -0.0305578 -1.3332 -0.0318163 -0.127152 -0.0280976 -0.244178 -25.8734 6.21934 -6.22001 2.13973 4.84009 1.97603 -0.493256 -180.463 2.06297 -59.4337 0.901436 -2.07365 0.797522 -19.329 336.414 22.1866 110.786 10.855 15.0232 9.38576 36.0598 -58.5311 -227.58 0.12474 0.09478 0.792996 -0.22701 0.180905 -0.68631 2.28432 -0.158666 0.718538 -0.0564379 0.439547 4.20027 -0.133905 1.33576 0.046575 0.89046 -28.0236 -2.04341 -9.64175 -1.18156 -5.21962 -8.63707 0.937853 -3.445 -0.0140215 -2.04635 -12.7471 1.01853 -3.79868 0.599472 -1.90437 31.1948 -1.39231 10.0125 -0.417304 -0.47474 -0.459897 3.08521 137.131 -2.87437 44.3312 -0.890573 1.0302 -0.960596 13.8773 744.056 40.5077 253.539 13.8444 23.6136 13.572 88.143 -248.116 17.1573 -93.669 5.91323 -1.23333 5.71656 -38.6733 378.125 1418.72 0.125575 0.102269 0.763085 -0.211843 0.15912 -0.663146 2.26047 -0.154159 0.711773 -0.0547595 0.435335 4.30305 -0.130182 1.37181 0.0454222 0.909769 -27.1124 -1.9851 -9.32969 -1.14773 -5.04688 -8.22897 0.914076 -3.29334 -0.0116157 -1.95578 -11.7913 0.992509 -3.49198 0.58427 -1.73028 30.6929 -1.35271 9.85585 -0.405398 -0.460529 -0.446813 3.03997 138.079 -2.79444 44.6859 -0.865785 1.00464 -0.933878 14.0207 721.157 39.3572 245.753 13.4511 22.9412 13.1864 85.4473 -238.033 16.724 -90.0051 5.76398 -1.1608 5.5724 -37.2464 370.978 1397.92 0.0969001 0.0589999 0.587862 1.14234 1.91399 -1.96568 1.6087 0.177404 0.490717 0.096706 0.271732 2.47171 0.233348 0.805578 0.161464 0.520721 -25.5798 0.585441 -9.18199 -0.205608 -5.64545 41.3838 -0.858541 13.3988 0.575913 8.17396 -131.75 -0.52394 -43.7135 -1.38765 -26.606 20.1089 1.48495 6.32611 0.496755 0.828317 0.492048 1.87437 78.9635 5.01569 25.9372 1.63053 3.50068 1.65614 8.3913 833.397 -12.0583 292.332 -3.84215 5.35762 -4.63742 107.017 1125.22 -12.7997 369.169 -5.20158 13.0644 -5.06333 120.752 223.655 910.201 0.09198 0.0515905 0.577491 1.10596 1.87046 -1.91464 1.54556 0.172502 0.470919 0.0939804 0.260457 2.27934 0.226897 0.741912 0.156856 0.481429 -25.0011 0.569 -8.97116 -0.200345 -5.51536 40.154 -0.835517 12.9995 0.55941 7.93028 -128.435 -0.509756 -42.6146 -1.34992 -25.9368 19.3976 1.44391 6.09933 0.483027 0.804984 0.478451 1.80519 74.1178 4.87702 24.3316 1.58545 3.40079 1.61035 7.86244 813.164 -11.7193 285.19 -3.73392 5.21871 -4.50741 104.374 1092.59 -12.4586 358.447 -5.06241 12.6929 -4.92766 117.238 216.179 876.439 0.174338 0.0196137 0.945762 0.44535 0.631054 -1.13601 2.96323 -0.0342282 1.01014 0.00387333 0.663421 0.827496 -0.0186379 0.478119 0.00848514 0.428975 -39.3759 0.485649 -12.7986 0.951507 -7.08805 16.065 0.333298 5.62508 0.190184 3.41138 -44.7243 -0.294064 -14.9441 0.432398 -8.84408 37.7991 -0.285749 12.7971 -0.0909558 0.0587794 -0.110239 4.39232 26.5708 -0.401198 13.2226 -0.134503 0.189963 -0.12982 7.27616 1229.17 -8.19319 403.734 -2.66046 -17.5307 -3.20692 130.809 434.864 8.19742 149.963 2.44724 4.98938 2.30984 53.169 428.662 1436.95 0.168884 0.0173785 0.921438 0.431704 0.616516 -1.10574 2.8762 -0.0332911 0.980513 0.00375532 0.644063 0.768184 -0.0181296 0.452784 0.00822304 0.409859 -38.3291 0.472158 -12.4587 0.9252 -6.9004 15.5983 0.323763 5.4621 0.184688 3.31257 -43.5952 -0.286322 -14.5668 0.420212 -8.62116 36.713 -0.277925 12.4296 -0.0884661 0.0570665 -0.10722 4.26635 25.0522 -0.390255 12.5963 -0.130835 0.184119 -0.126281 6.98847 1196.14 -7.96498 392.889 -2.58633 -17.0456 -3.1178 127.299 422.464 7.96543 145.692 2.37763 4.84745 2.24408 51.6577 416.483 1394.85 -0.00672949 -0.0173251 0.0232361 0.107732 -0.561446 0.252612 -0.124877 0.0235485 -0.0288656 0.0200903 -0.00411504 -0.778225 0.115816 -0.205802 0.109038 -0.0824222 -0.89157 -0.196755 -0.300193 0.030409 -0.371362 4.03482 -0.659117 1.33895 -0.0930003 0.881509 40.1351 -0.145735 13.3075 -0.207172 7.9023 -1.68841 0.207363 -0.450288 0.0766775 0.176669 0.0724938 -0.0739455 -25.5124 2.49469 -7.35181 0.872202 2.34546 0.822493 -1.67916 25.2079 3.77144 8.47641 1.20598 -0.495657 1.13692 2.89308 113.774 -12.0882 37.8396 -4.18308 -1.29342 -3.88118 12.5724 -20.1503 -122.038 -0.00770534 -0.0196656 0.0250378 0.102313 -0.541343 0.244356 -0.131764 0.0228662 -0.0315283 0.0195039 -0.00609731 -0.817597 0.112609 -0.220427 0.105996 -0.0923698 -0.912672 -0.191853 -0.307238 0.029186 -0.37053 3.87764 -0.641407 1.28668 -0.0910069 0.847933 38.8648 -0.14181 12.8859 -0.201714 7.65147 -1.73375 0.201352 -0.468637 0.0744652 0.171509 0.0703955 -0.0822516 -26.1219 2.42561 -7.58724 0.848056 2.28002 0.799716 -1.77924 25.3674 3.67724 8.52931 1.17583 -0.474798 1.10882 2.91002 109.775 -11.7636 36.5084 -4.07064 -1.26846 -3.77705 12.1294 -20.412 -123.486 0.0928769 0.104086 0.573712 -0.634639 0.138786 -0.340627 1.65537 -0.0887552 0.548673 -0.0514332 0.340399 4.65115 -0.0980126 1.60182 -0.0123999 1.02494 -21.8182 -1.55869 -7.10072 -1.10355 -3.56262 -22.5729 1.19438 -7.42314 1.20108 -4.40867 -9.77581 -1.54405 -3.8487 -0.776925 -2.50672 21.9219 -0.762374 7.28712 -0.238487 -0.424073 -0.248282 2.41878 152.71 -2.10867 52.0435 -0.68693 -0.204171 -0.719241 18.1581 624.366 31.0635 205.199 11.033 22.0658 10.6646 66.6114 -603.841 20.2985 -199.626 6.4271 20.2091 6.79505 -65.4737 257.456 1147.44 0.0955195 0.113989 0.546944 -0.606955 0.113501 -0.324873 1.65585 -0.0862417 0.548962 -0.0498677 0.340351 4.80085 -0.0952746 1.65046 -0.011721 1.05253 -21.0125 -1.51513 -6.83644 -1.07263 -3.42194 -21.7739 1.16298 -7.15941 1.16969 -4.2515 -8.72182 -1.49758 -3.48118 -0.752529 -2.28046 21.7263 -0.740763 7.22285 -0.231702 -0.411072 -0.241234 2.3979 154.548 -2.04975 52.6279 -0.667718 -0.191207 -0.699167 18.3329 603.349 30.1964 198.265 10.7254 21.4485 10.3672 64.3438 -584.132 19.7656 -193.098 6.25854 19.6821 6.6167 -63.3252 253.98 1137.64 -0.0141754 -0.0111293 -0.109379 0.197888 -0.0831949 0.0558462 -0.244687 0.0513572 -0.0801597 0.0657641 -0.0589245 -0.489576 0.126577 -0.151701 0.218347 -0.161008 4.43124 -0.0254302 1.54111 -0.228093 0.934925 7.45116 -0.303434 2.41787 -0.254491 1.17299 6.02695 0.985451 2.05582 0.0127991 1.20191 -3.15314 0.438646 -1.0416 0.143685 0.56123 0.142692 -0.34216 -15.9161 2.72034 -5.06193 0.906812 4.69411 0.882657 -1.54053 -134.833 0.323338 -46.3909 -0.0626195 4.36904 0.0347299 -16.3018 210.575 -4.78823 69.0277 -0.723856 -4.02183 -1.43086 22.2297 -36.0765 -150.04 -0.0141679 -0.0117927 -0.10541 0.191515 -0.0792268 0.053771 -0.241188 0.0499199 -0.0790403 0.0639221 -0.0579573 -0.496876 0.123033 -0.15447 0.212241 -0.160732 4.289 -0.024801 1.49185 -0.221839 0.905033 7.22726 -0.295184 2.34505 -0.247571 1.13702 5.79887 0.95793 1.97843 0.0123325 1.15628 -3.0937 0.42637 -1.02212 0.139663 0.54551 0.138697 -0.335853 -15.9231 2.64419 -5.07136 0.881423 4.56284 0.857943 -1.54798 -130.693 0.315947 -44.9696 -0.0602934 4.24938 0.0343093 -15.8038 204.398 -4.6587 67.0011 -0.705008 -3.913 -1.39231 21.5757 -35.3145 -147.395 -0.364009 0.160874 -1.83152 -1.8726 0.110015 1.74996 -6.29625 0.0488189 -1.99152 -0.022454 -1.26303 6.88279 0.0686943 2.43177 -0.110149 1.56426 78.241 -1.86915 25.4583 -3.15081 14.3012 -73.472 -3.50955 -22.8559 -2.03489 -13.3284 -7.06497 -1.82442 -0.626328 -1.06379 1.32138 -81.9238 0.308503 -26.4517 0.209986 -0.347728 0.160128 -8.16532 217.31 1.52106 75.3725 0.407783 -2.22215 0.504813 27.0456 -2503.15 33.4958 -821.775 13.455 59.6048 11.04 -265.283 -2164.87 -92.0083 -695.34 -20.1691 -57.2849 -22.737 -209.263 -948.225 -2213.99 -0.347384 0.171828 -1.79601 -1.8056 0.0816962 1.70988 -6.06405 0.047689 -1.91698 -0.0215119 -1.21618 7.01288 0.0671502 2.47156 -0.106721 1.5854 76.3862 -1.81425 24.8577 -3.05953 13.9687 -71.1285 -3.40213 -22.1182 -1.97104 -12.8949 -6.00671 -1.77267 -0.319875 -1.03276 1.45904 -79.1442 0.301924 -25.5478 0.20484 -0.335268 0.156409 -7.88138 217.966 1.48639 75.5149 0.398977 -2.15277 0.493283 27.0431 -2440.21 32.5034 -801.156 13.0602 57.8708 10.7133 -258.656 -2098.62 -89.252 -673.948 -19.5352 -55.5458 -22.0343 -202.732 -917.454 -2127.62 0.0282945 0.0479446 0.0529248 -0.513806 0.0607545 0.475585 0.518251 0.0236191 0.159846 0.0109589 0.0893799 2.14942 0.0892214 0.649262 0.0117118 0.370258 -1.92529 -0.110643 -0.604893 0.0618414 -0.192255 -19.494 -0.0156891 -6.54587 0.336394 -4.04079 -4.02256 2.28943 -0.976449 2.36558 -0.500017 6.97686 0.212916 2.21501 0.0743512 0.109499 0.0727491 0.669488 70.2218 1.91904 21.9792 0.645784 0.289337 0.64538 6.40797 53.759 2.13104 17.279 0.621814 -1.07052 0.679406 5.15527 -556.042 -2.60456 -186.544 -0.0727613 4.5231 -0.671895 -63.0972 83.0772 415.996 0.0309139 0.0548414 0.0442494 -0.492307 0.0456501 0.466242 0.534151 0.0230042 0.165555 0.0108101 0.0930437 2.26661 0.0867715 0.690301 0.0116652 0.395507 -1.73618 -0.107221 -0.542456 0.0608656 -0.158654 -18.8161 -0.0135249 -6.31837 0.328502 -3.90078 -3.44053 2.22682 -0.791945 2.30153 -0.391213 7.05259 0.207367 2.24378 0.0724125 0.107843 0.0708483 0.681285 72.0742 1.86635 22.6386 0.628053 0.28729 0.627659 6.65482 49.7125 2.06529 15.94 0.602232 -1.05475 0.658289 4.72035 -538.022 -2.49958 -180.5 -0.0596179 4.42488 -0.642282 -61.0545 83.1674 418.442 -0.153969 -0.143426 -0.98904 0.438211 0.690272 0.26646 -2.73703 0.0672415 -0.729993 -0.0155241 -0.402307 -6.06905 0.107501 -1.73752 -0.091011 -0.924142 40.651 0.694982 14.1852 -0.0503009 8.41029 16.7562 -0.482372 5.24431 0.272149 3.46348 -45.8897 -5.48085 -15.9369 -4.41451 -9.35384 -36.4013 0.533873 -10.5523 0.155967 -0.229208 0.211487 -2.47429 -191.407 2.21586 -57.8771 0.719754 -1.97801 0.738526 -15.1725 -1254.23 -16.9298 -431.707 -4.47719 -1.91851 -4.91808 -153.338 481.442 -3.94548 154.888 -5.03262 9.31318 -2.39438 48.1379 -430.067 -1682.85 -0.15195 -0.14477 -0.956427 0.421211 0.679558 0.256137 -2.68111 0.0652784 -0.716458 -0.0152441 -0.395246 -6.01238 0.104459 -1.72664 -0.0886123 -0.92096 39.4177 0.675057 13.7563 -0.0496672 8.15538 16.1989 -0.472098 5.06743 0.262227 3.3481 -44.8972 -5.33091 -15.5888 -4.29359 -9.15097 -35.5692 0.518194 -10.3192 0.151335 -0.224187 0.205303 -2.42582 -188.441 2.15312 -57.0547 0.69938 -1.92579 0.717624 -15.014 -1217.28 -16.4469 -419.01 -4.34867 -1.84974 -4.77723 -148.843 466.32 -3.89538 149.991 -4.91505 9.00952 -2.34944 46.5953 -419.715 -1644.98 0.1079 0.0602386 0.905873 0.845496 -0.773855 -1.074 1.84116 -0.132241 0.606791 -0.0395459 0.340218 2.41493 0.876079 0.794363 0.412362 0.466411 -39.756 -0.862417 -12.3992 0.464887 -7.6879 32.2707 6.25053 11.0163 4.31292 6.04465 51.5539 6.44979 17.5993 4.5001 10.4151 23.7009 -1.1003 7.86757 -0.491669 -0.291858 -0.435024 2.59079 74.4865 18.2776 24.6194 5.85484 8.61702 6.00501 8.06141 1306.26 22.2019 417.727 5.04662 -7.2277 7.10383 127.249 925.309 129.232 314.617 50.6379 89.1195 46.6668 108.975 271.597 971.266 0.101164 0.049523 0.89016 0.81367 -0.737803 -1.04953 1.75779 -0.128716 0.579083 -0.038644 0.324174 2.15938 0.851527 0.709383 0.400697 0.415651 -38.8575 -0.840004 -12.1239 0.450548 -7.51627 31.2139 6.07163 10.6562 4.1895 5.84326 49.6334 6.26971 16.9471 4.37411 10.0275 22.7647 -1.07102 7.55549 -0.478489 -0.285446 -0.42342 2.487 68.489 17.7653 22.6241 5.69077 8.37327 5.83672 7.39909 1274.46 21.6188 407.629 4.91739 -6.99587 6.9171 124.223 896.523 125.541 304.838 49.1926 86.5745 45.3337 105.593 261.658 930.285 -0.136767 -0.138804 -0.8554 0.54067 0.449444 0.244331 -2.26623 0.0163464 -0.703872 0.0159584 -0.393654 -6.00004 0.0432974 -1.85575 0.0808635 -0.987079 37.8169 -0.17218 12.5046 -0.309588 7.47 19.4919 -0.871576 6.30578 -0.564298 4.13273 -31.6918 -2.38745 -11.3765 -1.6019 -6.72408 -28.1151 0.132793 -8.9492 0.040811 0.107219 0.0490534 -2.7031 -193.664 0.921186 -61.4644 0.305257 1.6625 0.29259 -18.4269 -1254.83 2.76022 -416.195 1.04219 5.30828 1.07527 -137.437 527.537 -13.2409 172.538 -4.82845 -7.6922 -4.0304 55.393 -309.91 -1457.17 -0.134395 -0.138608 -0.828093 0.522724 0.442999 0.235515 -2.21533 0.0158932 -0.68833 0.0154885 -0.385129 -5.91264 0.0420944 -1.8306 0.0785471 -0.975497 36.6923 -0.167644 12.1325 -0.301365 7.24759 18.8999 -0.848345 6.11365 -0.549533 4.00773 -31.0273 -2.32197 -11.1328 -1.55844 -6.58088 -27.4358 0.129111 -8.73447 0.0396789 0.104015 0.0476934 -2.63926 -190.002 0.895588 -60.3287 0.296774 1.6148 0.284456 -18.1053 -1218.43 2.68878 -404.118 1.015 5.16879 1.04714 -133.446 512.01 -12.8902 167.452 -4.70019 -7.49439 -3.92399 53.7556 -302.16 -1422.34 0.00407092 0.0126115 -0.0689831 -0.138435 1.21704 -0.581062 0.0793486 0.00951242 0.0243605 0.0220511 0.00707657 0.567562 0.133345 0.176437 0.184103 0.0774458 2.64516 -0.458499 0.857181 -0.504048 0.557767 -5.26704 -0.0352144 -1.84377 0.382391 -1.25212 -83.0867 -0.290457 -27.699 0.388949 -16.7898 1.10032 0.086913 0.349001 0.0246149 0.200694 0.0179866 0.106838 18.4015 2.83307 5.86484 0.948422 3.91052 0.953721 1.78074 -75.5681 8.53325 -24.8376 3.2549 9.38664 3.34625 -8.14206 -150.8 -1.54507 -52.1301 -1.04112 6.67541 -1.59145 -18.6283 13.3946 84.5318 0.00524899 0.0152973 -0.0697951 -0.13188 1.17857 -0.563546 0.0887998 0.00928331 0.027601 0.0214963 0.00925511 0.616242 0.129717 0.19303 0.179083 0.0882084 2.62372 -0.445501 0.850943 -0.48977 0.553217 -5.06941 -0.0333328 -1.77527 0.372503 -1.20674 -80.6271 -0.28242 -26.8789 0.378471 -16.293 1.17496 0.0848158 0.374667 0.0240354 0.19564 0.0175945 0.115855 19.2584 2.75598 6.15817 0.92262 3.8039 0.927771 1.88353 -74.4615 8.29121 -24.4829 3.16286 9.12061 3.25169 -8.03048 -145.639 -1.48504 -50.3548 -1.00619 6.5039 -1.5415 -17.9996 13.9723 87.4352 -0.0459937 -0.0803445 -0.100587 0.857885 -0.605552 -0.154703 -0.819507 0.0908477 -0.246903 0.0777947 -0.148213 -3.45011 0.00899376 -0.880985 -0.0023863 -0.433023 4.02748 -0.0472006 1.13978 -0.0278321 0.502315 35.1765 -3.43396 13.2942 -2.11561 9.23755 39.3205 -0.397104 12.826 -0.728594 8.32909 -10.8402 0.777531 -3.38804 0.249605 0.653185 0.251231 -0.97234 -109.572 0.188919 -30.9046 0.0607237 -0.0852 0.0550401 -6.56238 -122.267 0.652858 -36.6652 0.165112 0.250032 0.244389 -9.45895 1083.17 -64.5646 395.07 -22.39 -38.4995 -22.6021 155.166 -127.138 -633.463 -0.0474768 -0.0847432 -0.0912904 0.827131 -0.578101 -0.153439 -0.820768 0.0881497 -0.2481 0.0753998 -0.148984 -3.49285 0.00873887 -0.902982 -0.00245152 -0.448988 3.78233 -0.0468698 1.06368 -0.0280768 0.461387 34.0488 -3.33914 12.8732 -2.05768 8.94851 37.8723 -0.386217 12.3497 -0.708855 8.02479 -10.7482 0.754412 -3.36402 0.242158 0.633003 0.24373 -0.968972 -109.424 0.183565 -31.0174 0.0590026 -0.0855821 0.0534787 -6.70765 -116.14 0.654821 -34.7359 0.167573 0.263951 0.244312 -8.89234 1049.81 -62.7858 382.977 -21.7749 -37.4494 -21.98 150.463 -125.425 -626.361 0.0233204 0.0404084 0.0391777 -0.401809 0.0207694 0.39028 0.405013 0.0169543 0.127263 0.00638725 0.0693367 1.81939 0.133239 0.572221 0.0660013 0.316027 -1.58706 -0.0286492 -0.456209 0.130239 -0.174453 -13.7194 0.693114 -4.65036 0.608182 -2.90425 -1.29499 -1.37997 -0.00367234 -0.538066 0.22715 5.17666 0.144285 1.66193 0.0472432 0.0570993 0.0451107 0.513061 59.7508 2.884 19.1886 0.945792 1.43858 0.945215 5.92054 49.6134 0.655876 15.0064 0.178869 -2.66907 0.324526 3.97175 -352.117 10.7311 -118.984 3.36604 9.30234 3.50291 -40.5974 58.5421 323.951 0.0253115 0.046025 0.031544 -0.385598 0.00898431 0.383656 0.416183 0.0165092 0.131218 0.00625414 0.0719423 1.91508 0.129669 0.605127 0.0643031 0.336634 -1.40502 -0.0274409 -0.397428 0.127455 -0.141626 -13.2565 0.67522 -4.49373 0.592569 -2.80699 -0.854531 -1.34234 0.131857 -0.522924 0.30272 5.22336 0.140496 1.67941 0.0460042 0.0558895 0.0439313 0.520118 61.2639 2.80671 19.7145 0.92045 1.40155 0.919897 6.1099 45.328 0.628966 13.6178 0.170934 -2.61251 0.312733 3.53572 -341.014 10.4555 -115.235 3.28016 9.06513 3.41295 -39.32 58.5343 325.508 +14 -0.0346843 -0.0304263 -0.274578 0.598206 -0.185093 0.0596041 -0.623641 -0.0669799 -0.171446 -0.040249 -0.018348 -1.36538 -0.221636 -0.337386 -0.0835932 0.0763548 10.2677 0.546309 3.34756 0.0784745 1.83076 23.0071 -0.122366 7.40842 0.198687 4.39199 13.2017 -1.27973 5.37744 -0.525524 3.59727 -8.33201 -0.601889 -2.45694 -0.203018 -0.366299 -0.187564 -0.600932 -44.7845 -4.79379 -12.392 -1.63165 -1.81791 -1.59284 -2.40192 -288.69 -11.1405 -94.9701 -3.85293 -2.43806 -4.17428 -30.8977 664.424 -0.414485 217.341 1.10097 6.34728 0.329446 68.999 -98.7212 -402.233 -0.0356445 -0.0342575 -0.262941 0.577529 -0.172188 0.0557987 -0.623429 -0.06518 -0.172397 -0.0391954 -0.0212876 -1.42857 -0.215565 -0.361745 -0.0813687 0.0539709 9.90817 0.530526 3.22965 0.0755425 1.7647 22.2918 -0.119693 7.17687 0.192289 4.25438 12.5562 -1.24479 5.13488 -0.511527 3.44131 -8.25277 -0.585709 -2.43951 -0.197561 -0.356697 -0.182533 -0.601237 -45.7271 -4.66249 -12.7772 -1.58696 -1.76952 -1.54923 -2.57866 -279.292 -10.8198 -91.8701 -3.74197 -2.35639 -4.05462 -29.8839 644.539 -0.416624 210.82 1.06614 6.15447 0.315713 66.9165 -97.3328 -399.06 -0.110059 -0.143421 -0.664259 0.981131 0.981105 -0.392936 -1.98471 0.160689 -0.795853 0.196889 -0.535066 -6.15326 -0.188688 -2.17146 -0.0339292 -1.26126 26.5078 1.57538 8.67327 1.12806 4.83453 37.2074 -3.98768 13.5935 -2.6902 9.19007 -66.2945 -0.0488617 -20.8068 -0.0217775 -11.962 -26.6373 1.38468 -10.1016 0.459482 1.68676 0.49348 -4.17575 -195.265 -4.02725 -67.6655 -1.28555 -0.78765 -1.30316 -24.2052 -795.644 -34.2184 -262.119 -11.288 -24.9142 -10.9966 -85.2983 1060.22 -66.8395 377.506 -22.3539 -44.4967 -23.6674 142.896 -317.177 -1375.17 -0.112027 -0.151279 -0.634548 0.94321 0.972834 -0.388348 -1.97442 0.155994 -0.788827 0.191087 -0.529362 -6.2313 -0.183691 -2.19432 -0.0332699 -1.2763 25.5464 1.52942 8.35718 1.0948 4.65425 35.9719 -3.88227 13.1478 -2.61943 8.89263 -65.0926 -0.0496213 -20.4425 -0.022639 -11.7582 -26.2975 1.34415 -9.95556 0.446 1.63694 0.479025 -4.1054 -195.075 -3.92051 -67.5346 -1.25156 -0.771724 -1.26866 -24.1183 -769.045 -33.224 -253.335 -10.9597 -24.1837 -10.6766 -82.4262 1026.94 -65.0844 365.73 -21.7692 -43.3357 -23.0459 138.486 -311.936 -1356.79 -0.00905596 -0.0153667 -0.0209473 0.168033 0.0212672 -0.161324 -0.169946 -0.100498 -0.0488937 -0.0828601 -0.0253868 -0.694321 -0.16848 -0.206358 -0.140865 -0.109666 0.721187 1.27632 0.181953 0.961405 0.0486288 6.43313 1.36633 2.21098 0.167186 1.29318 -1.62203 0.835411 -0.622222 0.644727 -0.422583 -2.33926 -0.915999 -0.709636 -0.297087 -0.755083 -0.3072 -0.189887 -22.8083 -3.63774 -7.06306 -1.18937 -3.04366 -1.22308 -1.99403 -18.9789 -22.7196 -5.29582 -7.76118 -17.0997 -7.6743 -1.08883 185.192 26.9035 63.0761 9.12972 3.93514 9.18973 22.0323 -28.4666 -138.911 -0.0100089 -0.0177996 -0.0180338 0.160908 0.0254567 -0.158178 -0.176202 -0.0978056 -0.0511948 -0.0806383 -0.0268972 -0.736916 -0.163902 -0.221252 -0.137055 -0.119018 0.660018 1.24077 0.163125 0.934722 0.0387196 6.20878 1.32853 2.13432 0.162051 1.24806 -1.74988 0.812113 -0.662727 0.626807 -0.445626 -2.37433 -0.891459 -0.723274 -0.289128 -0.734835 -0.298969 -0.195729 -23.5138 -3.5389 -7.31321 -1.15705 -2.96133 -1.18985 -2.08741 -17.726 -22.0869 -4.90571 -7.545 -16.6252 -7.46057 -0.976866 179.2 26.1595 61.0413 8.87718 3.81676 8.93562 21.3259 -28.5877 -140.192 0.184915 0.0225961 0.999208 0.478976 0.586889 -1.15238 3.08157 -0.0185461 1.00874 0.093437 0.592058 0.927912 0.0189228 0.0478255 0.292161 -0.0715768 -43.4133 0.19512 -14.0357 0.8783 -7.98249 17.3402 1.37706 4.41946 1.69315 2.56163 -40.4588 0.969702 -13.3024 0.495603 -8.54833 38.5692 -0.147862 12.7085 -0.045372 0.820248 -0.0577428 4.13568 29.4378 0.407674 4.1995 0.147455 6.28763 0.125764 -2.41009 1413.71 -3.13817 462.313 -1.04971 -17.5433 -0.957706 148.283 471.372 26.1296 132.984 7.24806 31.7998 8.0392 28.3405 429.248 1483.57 0.178287 0.0180398 0.975625 0.462446 0.576997 -1.12276 2.98382 -0.0180415 0.976662 0.0908203 0.573158 0.817836 0.0183902 0.0183133 0.283998 -0.0865606 -42.3023 0.189538 -13.6775 0.8538 -7.77976 16.8017 1.33863 4.2773 1.64603 2.47856 -39.5594 0.942778 -13.0081 0.481568 -8.35649 37.3989 -0.143842 12.3224 -0.0441396 0.797294 -0.0561687 4.00973 26.8112 0.396201 3.47808 0.143313 6.11195 0.122217 -2.54594 1376.59 -3.04727 450.189 -1.01922 -17.0534 -0.929855 144.404 457.28 25.4009 128.949 7.04525 30.9152 7.81479 27.4339 416.519 1436.76 0.212321 -0.677487 0.223365 5.15697 4.67221 -3.78094 3.52865 0.208289 1.11981 0.267294 0.776222 -29.7618 -0.252374 -10.0344 -0.0658988 -6.03453 -9.79623 8.34315 -3.24802 6.55672 -1.57066 185.799 8.11894 63.4558 4.06825 39.4399 -332.21 -4.99112 -106.742 -2.88577 -63.9846 44.6702 1.77818 14.4182 0.628994 2.30387 0.596018 4.48402 -968.646 -5.47246 -325.442 -1.89676 -1.68187 -1.8729 -110.182 310.968 -173.104 103.505 -59.076 -135.839 -56.7728 34.2634 5027.38 171.749 1704.81 66.8265 91.4141 62.77 587.252 504.648 -551.228 0.187087 -0.70809 0.264701 4.97423 4.62471 -3.70364 3.26671 0.2025 1.03396 0.259618 0.721654 -30.006 -0.245542 -10.113 -0.0649361 -6.08171 -10.515 8.10952 -3.49004 6.37127 -1.72816 179.956 7.88488 61.4655 3.94859 38.2075 -325.949 -4.86366 -104.767 -2.81573 -62.8039 42.0397 1.72876 13.5535 0.611524 2.23774 0.579453 4.20413 -964.943 -5.32429 -324.145 -1.8454 -1.65395 -1.82222 -109.707 322.983 -168.256 107.555 -57.4223 -131.996 -55.1826 35.6462 4875.96 166.832 1653.53 64.9217 88.7607 60.9786 569.629 478.849 -612.886 -0.168131 -0.135655 -1.19539 0.269541 1.29515 0.367656 -3.00697 0.118523 -1.0261 0.085498 -0.63582 -5.95667 0.0535609 -2.22998 0.118964 -1.37715 44.5995 1.93843 14.8742 0.870154 8.58417 10.0741 0.479881 3.10252 0.312606 1.93655 -93.0677 -1.06282 -30.8257 -2.03192 -18.5549 -40.1751 1.00773 -13.6243 0.34196 0.715246 0.350415 -4.6656 -193.859 1.12878 -69.9219 0.359659 2.51696 0.395054 -26.7595 -1249.45 -40.8278 -417.488 -13.9168 -19.7954 -13.2526 -139.592 283.873 9.85191 89.8812 3.1764 7.02977 3.38939 26.787 -476.655 -1878.09 -0.167443 -0.141468 -1.15428 0.253804 1.2754 0.3531 -2.9593 0.115147 -1.00961 0.0830323 -0.625447 -5.99878 0.0520056 -2.2374 0.115541 -1.38067 43.2196 1.88346 14.4137 0.844933 8.31656 9.64044 0.46534 2.96485 0.302113 1.85165 -91.0779 -1.03389 -30.1683 -1.97688 -18.1592 -39.3819 0.978983 -13.354 0.332207 0.694558 0.340426 -4.57242 -192.971 1.09597 -69.4824 0.349164 2.44447 0.383595 -26.5195 -1212.23 -39.674 -405.049 -13.5243 -19.227 -12.8778 -135.43 273.118 9.55567 86.4243 3.08065 6.80077 3.28775 25.7204 -466.32 -1842.75 0.0095098 0.00683285 0.0840421 0.065653 -0.0893018 -0.090236 0.166413 -0.208874 0.0756161 0.0365963 0.0428174 0.291715 -0.290291 0.137973 0.277424 0.0747926 -3.21548 -1.38594 -0.918983 -0.282231 -0.608203 2.34196 6.4101 0.539497 3.53601 0.233634 6.53487 9.86204 2.26733 7.54158 1.26271 2.19042 -1.83383 0.907888 -0.591561 0.324361 -0.615623 0.417963 9.43472 -6.29012 4.02921 -2.00768 6.01605 -2.15831 1.93077 92.2028 26.6741 27.8674 9.27028 5.53826 9.07915 7.37483 62.7099 114.584 16.6124 37.4163 63.2781 37.8691 2.69648 25.6469 100.342 0.00908814 0.00624338 0.082121 0.0635406 -0.0861978 -0.0879979 0.160462 -0.203216 0.0730852 0.0355991 0.0413655 0.275047 -0.282427 0.131309 0.269895 0.0710065 -3.13515 -1.34842 -0.896361 -0.274615 -0.593123 2.27254 6.23636 0.522889 3.44014 0.226105 6.3327 9.59463 2.19752 7.33709 1.22346 2.1184 -1.78416 0.879051 -0.57554 0.315523 -0.598949 0.405217 8.98915 -6.11971 3.85663 -1.95329 5.85278 -2.09983 1.85725 89.8343 25.952 27.1558 9.01932 5.38879 8.83337 7.18966 60.9042 111.478 16.1267 36.4021 61.5626 36.8427 2.61152 24.8406 96.9457 0.371957 -0.265696 1.48717 1.75158 0.745654 -1.47494 6.35593 0.101596 2.14989 0.197508 1.31021 -11.5625 0.14988 -4.24755 0.125328 -2.76852 -60.4921 2.27418 -19.1688 2.63132 -10.6506 65.9267 7.67655 21.3793 4.69757 13.2798 -54.6576 0.716449 -19.392 0.255674 -12.9475 81.6302 0.910666 27.5441 0.250875 1.7559 0.319877 9.37009 -374.576 3.14822 -133.413 1.0636 2.59876 1.06879 -50.2972 1843.1 -43.5211 596.18 -15.0683 -49.8354 -13.3674 186.43 1862.88 152.914 610.408 55.9256 95.3878 52.9265 196.482 932.4 2083.97 0.356901 -0.270036 1.45678 1.69243 0.744738 -1.44004 6.13853 0.0987037 2.07646 0.191906 1.2655 -11.4929 0.145545 -4.21355 0.121635 -2.74217 -59.0299 2.20978 -18.7099 2.55662 -10.3996 63.8939 7.45986 20.7181 4.5644 12.8702 -53.8569 0.696048 -19.0931 0.247221 -12.7324 79.0095 0.884761 26.6604 0.24371 1.70613 0.31078 9.06968 -369.569 3.05709 -131.509 1.03277 2.52204 1.03784 -49.5027 1796.26 -42.2876 581.09 -14.641 -48.4188 -12.988 181.752 1807.27 148.6 592.16 54.3495 92.6869 51.4339 190.591 903.446 2007.27 -0.00163511 -0.00459745 0.00759772 0.00376168 -0.0433353 0.0168775 -0.0293999 0.0166639 -0.00842669 0.0447565 0.000107198 -0.19774 -0.288279 -0.0668959 -0.164256 -0.0338103 -0.329822 -0.412913 -0.115058 -0.955994 -0.104232 0.142812 2.64071 0.0374072 1.36841 0.0631084 2.93954 -0.0492526 1.09356 0.0171338 0.722116 -0.387414 0.144206 -0.117573 0.063059 0.388077 0.0605882 -0.0323382 -6.25385 -6.02263 -2.107 -2.01989 -3.4324 -1.9818 -0.714151 10.6078 8.82758 3.64778 2.70501 20.4075 2.59668 1.30036 4.16094 51.9502 1.19753 19.0093 26.9305 19.184 0.271521 -4.51239 -28.1767 -0.00181411 -0.00500907 0.00793645 0.0031477 -0.0412395 0.0160931 -0.0305294 0.016189 -0.00884706 0.0434922 -0.000297308 -0.203487 -0.280219 -0.0687939 -0.159668 -0.0351337 -0.332339 -0.401438 -0.115763 -0.929328 -0.103688 0.128815 2.56644 0.0329459 1.32985 0.0592354 2.82714 -0.0478962 1.05284 0.0166107 0.695788 -0.39353 0.140095 -0.119982 0.0612674 0.377114 0.0588647 -0.0333647 -6.31437 -5.85424 -2.12675 -1.96342 -3.33653 -1.9264 -0.720541 10.5612 8.58226 3.62932 2.62989 19.8382 2.52457 1.29197 3.84789 50.4891 1.0969 18.4746 26.1717 18.6445 0.240448 -4.53341 -28.2393 -0.0990273 -0.133652 -0.568565 1.00224 0.680132 -0.32814 -1.78921 0.0282454 -0.606598 0.0885472 -0.399507 -5.91185 -0.035704 -2.09426 0.144222 -1.36942 21.2927 0.56361 7.39895 0.725777 4.0477 38.0292 -2.51405 13.1328 -1.7528 8.52722 -48.156 -1.54619 -15.0419 0.911994 -8.77464 -23.9808 0.240781 -8.09812 0.0736095 0.745692 0.0773508 -2.75478 -192.317 -0.773539 -66.8047 -0.256049 2.9956 -0.261677 -24.0183 -600.493 -11.1491 -206.458 -3.95965 -14.7513 -3.98395 -73.1953 1084.77 -43.3655 370.837 -14.7159 -29.7003 -14.9717 129.952 -284.93 -1306 -0.102734 -0.145536 -0.539175 0.960707 0.686757 -0.326285 -1.79701 0.0273916 -0.609015 0.0858057 -0.400084 -6.08304 -0.0347501 -2.14812 0.139707 -1.39879 20.4463 0.547336 7.10771 0.704312 3.88215 36.7145 -2.44779 12.6815 -1.70699 8.23786 -47.7161 -1.50477 -14.9243 0.884164 -8.71191 -23.8267 0.233476 -8.04473 0.0713506 0.722469 0.0750005 -2.73603 -194.188 -0.752866 -67.3583 -0.249212 2.90146 -0.254685 -24.1576 -579.035 -10.8278 -199.116 -3.84561 -14.3171 -3.86936 -70.617 1049.76 -42.2285 358.904 -14.3299 -28.9298 -14.5785 125.794 -281.574 -1296.31 -0.00109798 -0.00329905 0.0171565 0.0349891 -0.301317 0.141356 -0.0208279 -0.0444398 -0.0123786 -0.0771633 -0.01524 -0.146039 0.00287471 -0.0505464 -0.131713 -0.0430138 -0.713563 0.722721 -0.194543 0.80667 -0.0299357 1.3352 -1.5147 0.39502 -1.71128 0.1938 19.9508 -2.56575 6.25162 -1.51851 3.71233 -0.28278 -0.394035 -0.142668 -0.130431 -0.684062 -0.145601 -0.0795319 -4.67267 0.0593159 -1.59816 0.000975517 -2.76253 -0.0174038 -0.565139 22.1026 -14.8257 6.48631 -4.66964 -16.5474 -4.688 1.56243 38.3373 -28.6193 11.8949 -10.2154 -32.4843 -11.2236 3.41843 -3.37499 -21.2099 -0.00137527 -0.00393599 0.0173963 0.0333538 -0.29182 0.137038 -0.0229759 -0.0432227 -0.0129515 -0.0750466 -0.0153772 -0.15726 0.00278619 -0.054249 -0.128082 -0.0448933 -0.708513 0.702611 -0.194079 0.784223 -0.0321156 1.28545 -1.47317 0.379746 -1.66421 0.185768 19.36 -2.49494 6.06569 -1.47664 3.60181 -0.299078 -0.383243 -0.146826 -0.126862 -0.665297 -0.141613 -0.0800763 -4.86323 0.0574865 -1.66085 0.000888375 -2.68636 -0.016983 -0.585334 21.7932 -14.4131 6.408 -4.53969 -16.0869 -4.55751 1.55322 37.0305 -27.8347 11.4823 -9.93544 -31.5909 -10.9156 3.29507 -3.4952 -21.8195 0.0972367 0.0934547 0.610557 -0.40522 0.276694 -0.561276 1.67586 -0.114265 0.581306 -0.0491456 0.313514 3.90631 0.197816 1.0056 0.212716 0.540249 -26.7117 -0.363498 -9.06339 -0.0148664 -5.44493 -15.4951 3.42324 -6.2452 2.40895 -3.94848 -18.4914 1.05363 -5.23385 0.313989 -3.14999 21.6454 -0.948633 7.43514 -0.366457 -0.378394 -0.330157 2.6307 122.217 4.15962 34.5804 1.3942 4.47375 1.34327 7.37923 876.749 10.1841 296.391 2.24143 2.2989 2.98847 101.833 -444.574 60.8494 -169.442 19.1901 42.9084 19.4141 -71.4442 248.459 1017.92 0.0949842 0.0919515 0.592415 -0.392937 0.267232 -0.545 1.63313 -0.111067 0.566444 -0.0477539 0.305588 3.82048 0.192332 0.985252 0.20682 0.529802 -25.9432 -0.353191 -8.80272 -0.0142823 -5.28829 -15.0447 3.32859 -6.06492 2.34233 -3.83458 -17.9179 1.02439 -5.06849 0.305346 -3.05047 21.0766 -0.922074 7.23956 -0.356199 -0.367658 -0.32091 2.56134 119.293 4.04431 33.7773 1.35555 4.34975 1.30604 7.22707 851.801 9.89649 287.958 2.1777 2.2312 2.90398 98.9369 -431.834 59.1678 -164.603 18.6606 41.7223 18.878 -69.4137 241.834 991.286 -0.00166405 -0.000629166 -0.0119984 0.00893639 -0.0118525 0.0122312 -0.0274602 6.57722e-05 -0.00122706 0.0770593 0.00598902 -0.026734 -0.137345 0.0138551 0.143209 0.0416947 0.531333 -0.00311588 0.175524 -0.38186 0.0902147 0.322832 -1.30789 0.313753 -0.553466 0.418374 0.833732 -0.625501 0.19608 0.211383 0.0941666 -0.340208 0.000515916 -0.0479433 0.00173094 0.636492 0.00405788 0.0291613 -0.857965 -2.94897 0.2028 -0.98579 3.07451 -0.986859 0.39879 -17.6404 0.0541749 -5.84719 0.173712 8.4286 0.0839548 -1.92495 8.74324 -23.5681 6.63808 -8.70017 -9.94952 -8.14553 4.70328 -3.74751 -14.4655 -0.00160818 -0.000585774 -0.0116947 0.0087121 -0.0115686 0.0119092 -0.0266208 6.39803e-05 -0.0011656 0.0749365 0.00584068 -0.025438 -0.133561 0.01366 0.139264 0.0406581 0.517289 -0.00302854 0.170887 -0.371338 0.0878486 0.314333 -1.27185 0.305241 -0.538212 0.406928 0.812261 -0.608266 0.191179 0.205564 0.0918743 -0.33015 0.000501869 -0.0463939 0.00168331 0.618958 0.00394614 0.0284342 -0.822315 -2.86772 0.201219 -0.95863 2.98982 -0.95967 0.38914 -17.1676 0.0526493 -5.69049 0.168915 8.19634 0.081631 -1.87338 8.50949 -22.9187 6.45759 -8.46044 -9.67531 -7.92108 4.5745 -3.63861 -14.0288 -0.248627 -0.0264125 -1.50017 -0.813676 0.275657 1.32498 -4.48318 0.0251583 -1.39675 -0.00390796 -0.830393 -1.10645 -0.0602927 -0.480748 0.135992 -0.363925 56.9668 -1.31074 20.1168 -1.60778 11.7265 -31.1026 2.00939 -10.5075 0.63443 -5.65946 -18.8021 0.0400214 -6.06216 0.0484677 -3.39028 -60.6523 0.169019 -19.393 0.094964 -0.128414 0.109804 -5.91192 -35.052 -1.28788 -14.0604 -0.443088 2.87326 -0.401066 -6.24473 -1622.22 21.2458 -564.583 9.60467 26.6438 8.34194 -204.617 -891.881 33.2459 -301.033 15.9891 8.35868 12.5235 -103.02 -729.451 -2105.43 -0.241217 -0.0243929 -1.45993 -0.790061 0.265971 1.28905 -4.35452 0.0244783 -1.35654 -0.0037773 -0.806469 -1.04855 -0.0586074 -0.458351 0.132266 -0.348394 55.4168 -1.27443 19.5691 -1.56326 11.4075 -30.2221 1.95433 -10.21 0.617207 -5.49869 -18.2122 0.0389267 -5.87117 0.0472385 -3.28249 -58.934 0.164484 -18.8429 0.0923861 -0.124665 0.106818 -5.7437 -33.5042 -1.25189 -13.4788 -0.430706 2.79453 -0.389843 -6.00778 -1577.87 20.6567 -549.145 9.3387 25.9056 8.11081 -199.019 -866.846 32.3359 -292.583 15.5506 8.13344 12.1805 -100.129 -708.92 -2045.1 -0.00969626 -0.0162111 -0.0195559 0.179204 -0.0239244 -0.162923 -0.172771 -0.0610407 -0.0682058 -0.0887672 -0.0387176 -0.696801 -0.0194055 -0.262806 -0.0905812 -0.163028 0.781897 0.485742 0.258205 0.767469 0.0820479 7.34786 0.914944 2.58707 0.12106 1.64845 1.52412 -1.79955 0.656126 -0.719649 0.477412 -2.28539 -0.53972 -0.856015 -0.179725 -0.785069 -0.200785 -0.349654 -22.1365 -0.408101 -8.02879 -0.128974 -1.91183 -0.161216 -3.11167 -23.7255 -9.94503 -7.86582 -3.30516 -15.6802 -3.30266 -2.58499 226.256 20.0421 78.6233 8.02368 3.52243 7.0444 28.5364 -26.8041 -131.198 -0.0100101 -0.0171618 -0.01764 0.172764 -0.0210639 -0.158975 -0.173047 -0.0593436 -0.0680051 -0.0863006 -0.038671 -0.706735 -0.0188573 -0.265286 -0.0880497 -0.164378 0.732057 0.471806 0.241636 0.745566 0.074082 7.11198 0.888624 2.50441 0.11725 1.59595 1.40982 -1.74877 0.613526 -0.699494 0.449356 -2.26607 -0.524712 -0.846976 -0.17473 -0.763251 -0.195196 -0.344866 -22.134 -0.396573 -8.01021 -0.125331 -1.8584 -0.156663 -3.09361 -22.4904 -9.65972 -7.45485 -3.21027 -15.2327 -3.2079 -2.44871 219.283 19.4662 76.2053 7.79326 3.41492 6.84186 27.6627 -26.4438 -129.772 0.236503 -0.0159436 1.26589 0.843113 0.449674 -1.37602 3.98286 0.0731125 1.24353 0.129128 0.750529 -0.759078 0.0807312 -0.559071 0.0607319 -0.432805 -53.6245 1.4525 -18.0901 2.21251 -10.4466 28.8402 0.980754 10.7213 0.445802 6.72691 -32.6825 -0.349584 -10.9116 -0.166766 -7.47568 50.3956 0.628165 16.1051 0.200987 1.1205 0.203705 4.89063 -25.3562 1.74159 -15.0686 0.6012 1.30642 0.571719 -9.54263 1702.26 -28.9617 572.288 -10.5405 -43.7585 -9.67277 194.08 740.655 19.2043 266.47 6.66391 9.98585 6.21837 101.566 567.065 1799.67 0.227588 -0.0219238 1.23787 0.815181 0.44821 -1.34251 3.85377 0.0711175 1.20276 0.125591 0.725906 -0.877032 0.0785055 -0.590173 0.0589997 -0.448946 -52.3042 1.41272 -17.6442 2.15184 -10.1904 27.9716 0.953328 10.4015 0.432892 6.52689 -32.1841 -0.340337 -10.7453 -0.162782 -7.35117 48.8513 0.611026 15.609 0.195501 1.08981 0.198143 4.73807 -27.6616 1.69358 -15.6595 0.584633 1.26915 0.555943 -9.61823 1658.95 -28.1682 557.718 -10.2519 -42.5576 -9.40779 189.134 719.092 18.6693 258.748 6.47824 9.70103 6.04511 98.6446 550.19 1741.03 +15 -0.0438492 -0.0349055 -0.384306 -0.229525 0.502403 0.342226 -0.775929 0.174981 -0.236952 -0.0100315 -0.131609 -1.49819 -0.076373 -0.422038 -0.261695 -0.226323 14.4322 2.67324 5.29379 0.122365 3.46438 -8.8356 -8.1234 -2.72593 -5.56904 -1.53399 -36.1937 1.48927 -11.0342 -1.53903 -6.38591 -10.312 1.54153 -3.24823 0.464894 -0.100515 0.492014 -0.950958 -48.4319 -1.65692 -14.4803 -0.609653 -5.66501 -0.570508 -3.71631 -406.356 -51.4234 -144.727 -19.4985 -3.65909 -17.8495 -54.5368 -255.242 -157.237 -81.1973 -50.8274 -108.251 -51.0358 -24.1131 -121.859 -478.936 -0.0422821 -0.033073 -0.374454 -0.222415 0.487085 0.333182 -0.751349 0.17016 -0.229355 -0.009744 -0.127336 -1.43807 -0.0742563 -0.404124 -0.254456 -0.216304 14.0481 2.59959 5.15243 0.11913 3.37165 -8.5768 -7.89906 -2.64566 -5.41516 -1.4886 -35.1425 1.44823 -10.7121 -1.49646 -6.19911 -9.9993 1.49906 -3.1492 0.45209 -0.097646 0.478462 -0.921568 -46.6898 -1.611 -13.9453 -0.592761 -5.50832 -0.554697 -3.56851 -395.406 -50.0065 -140.821 -18.9612 -3.56077 -17.3577 -53.0615 -247.909 -152.894 -78.8592 -49.4237 -105.26 -49.6264 -23.4144 -118.247 -464.241 0.109489 0.143044 0.655894 -0.981852 -0.930561 0.380759 1.97462 -0.15071 0.706194 -0.174222 0.471573 6.13776 0.181673 1.73708 0.113953 0.948361 -26.1722 -1.06976 -8.65848 -0.760797 -4.94253 -37.2346 4.70534 -13.5073 3.25893 -9.14285 62.8966 4.02348 19.6194 2.76973 10.7548 26.5026 -1.29597 9.2874 -0.46032 -1.48506 -0.451722 3.41757 194.78 3.8797 58.4851 1.27495 2.46895 1.21484 15.2696 785.554 24.0526 260.698 8.76864 17.5251 7.86679 86.1678 -1060.99 80.4787 -375.953 25.44 55.3057 27.7084 -140.942 315.578 1369.51 0.111487 0.150944 0.626385 -0.943882 -0.923742 0.376525 1.96473 -0.146292 0.701695 -0.169048 0.467655 6.2169 0.176871 1.77221 0.111075 0.972208 -25.2195 -1.03782 -8.3426 -0.737717 -4.75913 -35.9977 4.58004 -13.0638 3.1724 -8.8466 61.7907 3.91402 19.2886 2.69439 10.5849 26.1676 -1.2579 9.16429 -0.446812 -1.44082 -0.438423 3.36837 194.617 3.77706 58.6135 1.24126 2.40641 1.18279 15.4321 759.223 23.34 251.95 8.51018 16.9994 7.63361 83.2702 -1027.68 78.3455 -364.217 24.7698 53.8451 26.9749 -136.585 310.391 1351.34 -0.02745 -0.0457702 -0.0569429 0.517432 -0.0613531 -0.468915 -0.515273 -0.0257593 -0.161377 0.00488873 -0.0951601 -2.0705 -0.0762574 -0.649475 0.0867864 -0.390212 1.95335 0.211199 0.649043 0.153893 0.331223 19.8104 -0.100105 6.61474 -0.471899 3.91576 4.16096 -1.59886 0.785156 -0.482548 0.290183 -7.09322 -0.244955 -2.27103 -0.0852557 0.0356927 -0.0718984 -0.695202 -68.0405 -1.65285 -21.8067 -0.551311 1.85987 -0.528294 -6.68932 -51.3397 -4.0327 -17.0898 -1.21621 -2.90761 -1.70719 -5.67921 570.29 0.072013 190.516 0.36573 -6.84316 0.287278 63.7916 -86.3217 -418.382 -0.0303692 -0.0532397 -0.0482305 0.495548 -0.0450988 -0.45996 -0.534513 -0.0252095 -0.168086 0.00463555 -0.0992979 -2.20212 -0.0742367 -0.694495 0.0843161 -0.4173 1.77322 0.20323 0.588958 0.148321 0.295951 19.1206 -0.0989438 6.38435 -0.460774 3.77886 3.52132 -1.55677 0.58802 -0.470381 0.17658 -7.20198 -0.239661 -2.30994 -0.0833781 0.0336314 -0.0703997 -0.70993 -70.2428 -1.60905 -22.5654 -0.53669 1.80691 -0.514316 -6.95856 -47.692 -3.88358 -15.8727 -1.16956 -2.80395 -1.64738 -5.27282 551.862 0.0398719 184.359 0.345281 -6.69007 0.269201 61.7293 -86.7107 -422.469 0.293404 -0.00830558 1.78584 1.27962 -0.730803 -1.56407 4.87482 0.0352312 1.71567 0.0104626 1.03255 -0.522005 -0.000201641 0.0422654 -0.169822 -0.0278188 -77.6813 1.46896 -25.0904 1.84694 -14.3467 46.2896 -0.302247 14.1009 0.197006 8.1953 49.8203 -1.75885 14.9224 -0.371598 7.81007 60.9521 0.30521 21.0846 0.110038 0.150541 0.0893506 7.53818 -18.5935 -0.00526666 -1.55509 -0.0105219 -3.65707 -0.0182364 2.58636 2530.59 -29.9154 827.036 -10.78 -37.3637 -9.86133 264.767 1258 -2.38868 396.654 -3.75974 6.5001 -1.29572 117.346 678.011 2201.36 0.279416 -0.0232451 1.75192 1.23153 -0.686373 -1.52926 4.69115 0.0342327 1.65191 0.0100204 0.994153 -0.833436 -0.000237372 -0.0676312 -0.165546 -0.0924517 -75.8715 1.42768 -24.5096 1.79493 -14.0182 44.7808 -0.295626 13.6338 0.189948 7.92139 47.6118 -1.71103 14.231 -0.362765 7.42528 58.86 0.296568 20.3658 0.106931 0.145107 0.0868156 7.28441 -25.0796 -0.00600837 -3.84778 -0.0105223 -3.56497 -0.018037 1.73475 2468.01 -29.0736 806.641 -10.4768 -36.31 -9.58382 258.275 1219.1 -2.3539 384.297 -3.6673 6.29138 -1.27041 113.628 655.88 2117.93 -0.193604 0.425575 -0.26767 -3.33886 -4.9992 3.24215 -3.2469 -0.244802 -1.14279 -0.327824 -0.670836 18.6595 -0.153331 6.12714 -0.227393 3.87098 11.4204 -2.17997 2.71479 -1.10214 1.20826 -120.328 -2.5086 -41.9814 -0.727952 -26.5783 354.723 -1.15006 112.489 0.373468 66.6795 -41.2312 -2.08834 -14.2656 -0.68882 -2.81665 -0.729266 -5.11791 606.923 -3.28868 200.374 -1.14046 -4.74131 -1.17581 65.4371 -359.377 44.7926 -97.3097 16.638 22.2595 15.2076 -18.0902 -3256.13 -61.6036 -1120.16 -30.9176 -24.7866 -26.2131 -396.41 -466.526 -138.209 -0.177394 0.441516 -0.286972 -3.22409 -4.9073 3.16802 -3.06509 -0.238042 -1.08047 -0.318635 -0.633748 18.743 -0.149068 6.15772 -0.220676 3.88421 11.6614 -2.11754 2.8262 -1.06882 1.28772 -116.607 -2.43346 -40.6895 -0.703486 -25.7646 346.59 -1.11313 109.937 0.36837 65.1723 -39.311 -2.03067 -13.6108 -0.669798 -2.73771 -0.709132 -4.88939 603.112 -3.19725 199.161 -1.10876 -4.60091 -1.14312 65.0727 -361.05 43.5092 -98.5074 16.1632 21.5847 14.7724 -18.898 -3159.21 -59.7991 -1086.9 -30.0293 -24.0253 -25.4552 -384.685 -447.013 -91.3025 -0.127325 -0.111961 -0.819405 0.375379 0.058292 0.533588 -2.28281 0.0762146 -0.720406 0.00779436 -0.388907 -4.94238 -0.00820482 -1.54224 -0.0771557 -0.804479 30.5411 2.25115 10.1671 1.17958 5.70745 14.0551 -1.59361 4.74669 -1.26667 3.02587 -4.48538 0.346791 -1.94135 0.155934 -1.05998 -30.5248 0.642592 -9.83081 0.189192 0.0351949 0.226053 -3.04059 -161.126 -0.199131 -51.4641 -0.09538 -1.7053 -0.0302291 -15.7292 -855.319 -45.2176 -285.447 -14.372 -24.4612 -14.849 -95.2612 396.288 -28.8792 133.355 -8.91837 -22.2622 -9.30177 45.2506 -362.308 -1461.62 -0.128057 -0.11915 -0.787996 0.356101 0.0737369 0.514134 -2.2577 0.0739921 -0.713207 0.00745487 -0.385858 -5.02802 -0.00806934 -1.57378 -0.0752022 -0.826886 29.5357 2.18746 9.83202 1.14575 5.51647 13.5 -1.55128 4.55987 -1.23392 2.90863 -4.97271 0.336974 -2.09198 0.150798 -1.1537 -30.0204 0.623794 -9.67267 0.183609 0.0331137 0.219454 -2.99472 -161.476 -0.1956 -51.6444 -0.0934189 -1.66204 -0.0300483 -15.8299 -828.712 -43.9408 -276.562 -13.9662 -23.7627 -14.4295 -92.2923 382.219 -28.1131 128.629 -8.68244 -21.689 -9.05535 43.6516 -355.325 -1438.96 0.0168168 0.0147243 0.128257 -0.265406 0.0737008 -0.0374892 0.300974 -0.069501 0.0811149 -0.0791215 0.0258862 0.671056 -0.148702 0.13092 -0.165309 0.0196783 -4.87634 0.315933 -1.68339 0.487939 -0.952763 -9.45737 0.119195 -3.09082 0.308799 -1.74565 -5.30969 3.19423 -1.93387 1.78651 -1.22821 3.99114 -0.607557 1.16289 -0.210338 -0.690217 -0.191756 0.276523 22.1702 -3.22034 5.38343 -1.11416 -3.57302 -1.01377 0.438028 139.533 -5.75192 47.6997 -1.98021 -9.10591 -2.03302 16.6821 -253.147 1.69559 -83.3454 0.365349 4.99397 0.544405 -27.1067 46.9042 195.715 0.0175741 0.0173167 0.122144 -0.255748 0.0666431 -0.0349395 0.303477 -0.0675921 0.0824805 -0.0769369 0.0273421 0.717699 -0.144653 0.149013 -0.160749 0.0321618 -4.69378 0.307681 -1.62088 0.474953 -0.916566 -9.15705 0.116191 -2.99235 0.300703 -1.68948 -4.98028 3.10876 -1.81958 1.73888 -1.1577 3.97666 -0.590868 1.16269 -0.204562 -0.671158 -0.186484 0.279529 22.9743 -3.13265 5.70653 -1.08382 -3.47444 -0.986156 0.58295 134.789 -5.60198 46.0842 -1.92857 -8.86367 -1.97989 16.1213 -245.5 1.65368 -80.824 0.356768 4.86349 0.531015 -26.2842 46.4563 195.417 -0.297186 0.201615 -1.14992 -1.29668 -1.08768 1.33332 -5.08132 0.0092906 -1.84093 -0.0529839 -1.20876 8.75975 -0.0566753 2.7535 0.0949558 1.56655 46.7597 -0.283402 15.2154 -1.08175 8.29783 -48.8141 -6.32544 -16.0637 -3.77799 -10.0324 79.4312 0.093548 27.0386 0.748326 16.8807 -65.2733 0.0477484 -23.0721 0.0473431 -0.504545 0.00975741 -8.56495 283.629 -1.16139 91.0297 -0.458526 2.11735 -0.392549 28.0269 -1424.56 3.71 -468.875 1.00491 19.1932 0.337848 -152.368 -1379.42 -125.313 -456.399 -45.252 -76.2788 -42.7985 -150.092 -745.642 -1703.03 -0.285859 0.203617 -1.12504 -1.25384 -1.07024 1.30018 -4.91355 0.00906968 -1.78084 -0.0514456 -1.16975 8.67951 -0.0549943 2.73152 0.0924352 1.55586 45.6016 -0.27487 14.8402 -1.05073 8.09626 -47.3267 -6.14734 -15.5735 -3.67122 -9.7271 77.6854 0.0912104 26.4415 0.728312 16.5046 -63.2295 0.0467442 -22.3536 0.0461314 -0.489954 0.00959897 -8.30072 279.248 -1.12684 89.6701 -0.444982 2.06105 -0.380859 27.64 -1387.79 3.59378 -456.795 0.972343 18.6406 0.324133 -148.457 -1338.57 -121.787 -442.876 -43.9793 -74.125 -41.5942 -145.639 -722.932 -1643.47 0.0097859 0.0159367 0.0220109 -0.190937 0.0381357 0.166368 0.172919 0.0631068 0.0640177 0.10602 0.0395127 0.68232 -0.112712 0.257547 0.0414298 0.158397 -0.920836 -1.09943 -0.361319 -1.45511 -0.21916 -7.49147 -1.24679 -2.42306 -0.617597 -1.50287 -2.55573 -0.0962096 -1.13273 0.325702 -0.689318 2.26588 0.551475 0.812814 0.179066 0.925317 0.208139 0.308954 21.5478 -2.34517 7.81773 -0.689618 0.872924 -0.757415 3.0233 29.2532 23.5053 10.9174 8.10387 31.0998 7.43022 4.4133 -220.738 -26.8549 -72.7193 -9.98423 -13.9023 -8.55615 -23.6292 26.3189 128.166 0.0101682 0.0170682 0.0197842 -0.184105 0.0344919 0.162619 0.173779 0.0613637 0.0641414 0.103083 0.0395786 0.696162 -0.109516 0.261347 0.0403045 0.16059 -0.860727 -1.06838 -0.339733 -1.41405 -0.206088 -7.25248 -1.21094 -2.34524 -0.599601 -1.45463 -2.39634 -0.0934482 -1.07152 0.316707 -0.652187 2.25197 0.536242 0.806701 0.174126 0.899682 0.202388 0.305943 21.6325 -2.27869 7.82877 -0.670039 0.849209 -0.735938 3.01569 27.7025 22.8415 10.3673 7.87509 30.2222 7.22036 4.20786 -213.982 -26.0845 -70.4869 -9.69757 -13.4992 -8.3098 -22.8989 26.0122 127.064 0.0978481 0.132374 0.556125 -0.997611 -0.60101 0.299384 1.76816 -0.0175267 0.534988 -0.105139 0.329009 5.85643 0.0369932 1.65595 -0.201811 0.998497 -20.8244 -0.25123 -7.27778 -0.329393 -3.91377 -37.8536 2.28663 -13.4538 1.45852 -8.62976 42.605 1.3396 13.1973 0.200499 7.28062 23.6998 -0.14564 7.43023 -0.0468967 -0.893626 -0.0411107 2.1615 190.526 0.801173 57.1883 0.266114 -4.23366 0.253569 14.858 587.262 5.2522 202.692 2.55747 7.25974 2.22964 72.404 -1079.76 39.0565 -376.389 12.8637 24.1146 13.2166 -136.406 281.598 1291.86 0.101568 0.144246 0.527122 -0.956253 -0.609745 0.298302 1.77637 -0.0169695 0.539326 -0.101939 0.331499 6.02812 0.0360036 1.72159 -0.195705 1.03792 -19.9918 -0.243598 -6.99015 -0.318895 -3.7521 -36.5445 2.22666 -12.9939 1.42084 -8.33773 42.3159 1.3039 13.1298 0.197552 7.25865 23.5519 -0.140968 7.39478 -0.0453773 -0.866319 -0.0397634 2.15898 192.424 0.779733 58.0005 0.258998 -4.10531 0.2468 15.2482 566.185 5.09406 195.46 2.48223 7.03281 2.16358 69.8492 -1044.91 38.0386 -364.308 12.529 23.4984 12.8719 -132.071 278.32 1282.49 0.00108523 0.00326126 -0.0169759 -0.0346436 0.298255 -0.139908 0.0206062 0.0145906 0.00889248 0.0481267 0.00938229 0.144478 -0.142532 0.0377112 -0.02283 0.0217873 0.706153 -0.321351 0.268663 -0.737401 0.146766 -1.32193 1.96441 -0.443198 1.28363 -0.27137 -19.7477 1.77324 -5.69932 1.21023 -3.16085 0.279853 0.1297 0.111473 0.0494823 0.42692 0.0531146 0.0499468 4.62385 -2.98659 1.32375 -0.969145 -0.476777 -0.991982 0.296325 -21.8741 6.56665 -7.98613 2.22608 15.1225 2.18858 -3.12081 -37.9555 37.2457 -12.7753 13.1352 24.2885 13.439 -4.28923 3.34054 20.9919 0.0013638 0.00390144 -0.0172229 -0.0330158 0.288839 -0.135628 0.0227685 0.0142003 0.00956471 0.0468143 0.00968344 0.155788 -0.138575 0.0417847 -0.0221809 0.024264 0.701353 -0.312358 0.266161 -0.716873 0.145719 -1.27251 1.91042 -0.426577 1.24841 -0.261181 -19.1625 1.72438 -5.52864 1.17689 -3.06558 0.296305 0.126231 0.116519 0.0481546 0.415278 0.0516884 0.051319 4.81672 -2.90368 1.39436 -0.942241 -0.463219 -0.964445 0.324074 -21.5719 6.38286 -7.86658 2.1638 14.7015 2.12732 -3.06854 -36.6586 36.2222 -12.3382 12.7744 23.622 13.0697 -4.14166 3.46235 21.6112 0.159267 0.14806 1.08028 -0.431905 -1.17214 -0.205481 2.74041 -0.0466147 0.89474 -0.0231995 0.516593 6.16284 0.209879 2.0948 -0.0220529 1.32557 -47.2927 0.228921 -15.9201 0.289504 -9.48163 -16.5323 -0.665988 -5.10313 -0.464988 -3.25463 78.4411 2.83373 27.0632 1.04878 16.3105 35.3756 -0.344286 11.6711 -0.171779 -0.126851 -0.144733 3.77052 192.548 4.43248 65.058 1.45666 -0.394654 1.46101 22.3376 1552.62 -1.06131 522.101 -2.7813 -2.83945 -0.977955 177.35 -474.493 -17.6994 -150.991 -4.69007 -12.2904 -5.46473 -45.2121 405.951 1645.9 0.15454 0.143225 1.05097 -0.420544 -1.13837 -0.200191 2.66162 -0.0453298 0.868986 -0.0225697 0.501698 5.97645 0.204025 2.03153 -0.0214543 1.2857 -45.9932 0.222426 -15.4826 0.281337 -9.22114 -16.0849 -0.647849 -4.96536 -0.452319 -3.16669 76.2199 2.75483 26.2973 1.01954 15.849 34.3694 -0.334811 11.3389 -0.167039 -0.123456 -0.140746 3.6631 186.88 4.30885 63.144 1.41604 -0.383986 1.42026 21.6814 1509.77 -1.02904 507.694 -2.70303 -2.75801 -0.949876 172.456 -461.53 -17.2144 -146.871 -4.56242 -11.9536 -5.3154 -43.9817 394.467 1599 -0.00525821 -0.00199274 -0.0379008 0.0282253 -0.0374006 0.0385982 -0.0867623 -0.0271089 -0.0359883 -0.0923437 0.000733085 -0.0846167 -0.00239156 -0.0391888 -0.283536 0.0513574 1.67845 -0.032499 0.535117 0.212107 0.385668 1.0197 1.86561 0.52564 1.24521 0.461329 2.63099 -1.14602 1.0909 -1.66666 0.980769 -1.07487 -0.224105 -0.416824 -0.0736075 -0.764034 -0.0816128 -0.178407 -2.71495 -0.0514663 -1.1409 -0.0161557 -6.08882 -0.0395308 -0.537744 -55.7258 0.672498 -18.0429 0.108608 -4.76238 0.180084 -5.6652 27.6167 33.8078 12.5663 11.9486 22.6087 11.6438 6.35093 -11.8399 -45.7109 -0.00507956 -0.00185006 -0.0369471 0.0275215 -0.0365138 0.0375852 -0.0840928 -0.026362 -0.0349037 -0.0897988 0.000769012 -0.0804009 -0.00232542 -0.0374807 -0.275722 0.0503202 1.63421 -0.0315986 0.521042 0.206271 0.375445 0.992935 1.81423 0.511603 1.21092 0.448889 2.56356 -1.11444 1.06253 -1.62073 0.954765 -1.04295 -0.21793 -0.404571 -0.0715794 -0.742978 -0.0793641 -0.173234 -2.59969 -0.0500431 -1.09598 -0.0157088 -5.92103 -0.0384399 -0.518428 -54.2349 0.653859 -17.5606 0.105579 -4.63134 0.175086 -5.51406 26.8799 32.8768 12.2282 11.6196 21.9861 11.3231 6.17865 -11.4946 -44.3228 -0.166929 -0.0236368 -0.96384 -0.417548 -0.580663 1.19065 -3.01365 0.101563 -1.03329 0.0929522 -0.634732 -1.01333 -0.177316 -0.173273 0.0190105 -0.169698 36.5848 0.121657 12.4831 -0.593441 7.13928 -15.9752 -1.84529 -4.30616 -1.62387 -2.10521 39.6541 -0.118606 13.017 -0.00769287 7.81037 -40.7876 0.877198 -13.8931 0.308475 0.775816 0.326873 -4.84664 -32.3503 -3.76919 -7.29698 -1.29567 0.392949 -1.19366 -0.128623 -1041.66 -4.64368 -354.252 0.698451 8.77665 -0.373617 -123.622 -458.234 -37.9396 -133.811 -9.25997 -32.986 -11.6458 -31.2904 -490.642 -1438.86 -0.162747 -0.0239822 -0.936352 -0.406926 -0.563033 1.15731 -2.93432 0.0987491 -1.00606 0.0903697 -0.617998 -1.00652 -0.17244 -0.175548 0.018466 -0.169257 35.5583 0.118187 12.1329 -0.577188 6.93872 -15.5516 -1.79467 -4.19313 -1.57928 -2.05068 38.505 -0.11534 12.6395 -0.00756422 7.58386 -39.6967 0.852895 -13.5213 0.299931 0.754249 0.31782 -4.71684 -31.9063 -3.66554 -7.2453 -1.26004 0.381684 -1.16085 -0.175026 -1012.59 -4.51338 -344.368 0.679909 8.53678 -0.362577 -120.174 -445.919 -36.8985 -130.23 -9.0065 -32.08 -11.3264 -30.4647 -477.415 -1400.88 -0.00398741 -0.0112429 0.018271 0.0149959 -0.131486 0.0531613 -0.0723765 -0.054731 -0.0256157 -0.0947092 -0.0207952 -0.486635 0.00634965 -0.146474 -0.18022 -0.0819297 -0.756597 0.951243 -0.23116 1.29072 -0.0753971 0.602903 -1.71083 0.214078 -1.20524 0.131619 8.54175 0.0495604 2.36609 -0.0706281 1.15443 -0.963121 -0.481987 -0.334574 -0.160266 -0.83365 -0.168034 -0.121294 -15.4946 0.133492 -4.83939 0.0501529 -3.79466 0.0495447 -1.40172 23.2279 -19.299 7.32121 -7.0079 -26.2061 -6.35619 2.15122 18.4415 -35.0425 6.44656 -12.8246 -24.674 -12.9821 2.3867 -11.3293 -70.5312 -0.00441475 -0.0122194 0.0190072 0.013308 -0.125764 0.0510563 -0.0750696 -0.05321 -0.0264779 -0.0920713 -0.0211699 -0.500098 0.00617009 -0.151435 -0.175154 -0.0850873 -0.760708 0.92417 -0.233147 1.25405 -0.0784548 0.559899 -1.66292 0.199244 -1.17154 0.122461 8.23496 0.0480954 2.27713 -0.068797 1.10843 -0.977481 -0.468591 -0.339036 -0.155814 -0.810429 -0.163364 -0.122545 -15.629 0.129717 -4.89399 0.0487348 -3.68798 0.0481436 -1.42629 23.0903 -18.7498 7.2877 -6.80851 -25.4616 -6.17527 2.14852 17.387 -34.0612 6.08395 -12.4657 -23.9842 -12.6184 2.2573 -11.3739 -70.6334 -0.205798 0.0137903 -1.09387 -0.701425 -0.652612 1.32497 -3.46653 -0.0034635 -1.2157 -0.0453555 -0.776862 0.651929 -0.0371857 -0.00659186 0.0673816 -0.13063 46.3331 -0.440697 15.5198 -1.49571 8.9714 -23.995 -1.7212 -8.41852 -0.913911 -5.27337 47.3041 0.164193 15.6012 0.299034 9.66626 -43.8656 -0.0387113 -15.1445 0.00366018 -0.409286 -0.0143188 -5.38809 21.7316 -0.801231 2.41116 -0.247375 1.46042 -0.26565 -2.39391 -1470.76 7.79823 -492.119 3.29594 29.0096 2.62627 -165.398 -616.236 -31.484 -213.115 -10.179 -17.6098 -10.1143 -76.3287 -493.606 -1567.35 -0.198219 0.0185399 -1.06925 -0.678355 -0.643493 1.29208 -3.35568 -0.00335867 -1.17711 -0.0440959 -0.752386 0.744942 -0.0361477 0.030542 0.0656246 -0.104822 45.1837 -0.428425 15.1346 -1.45461 8.74973 -23.2752 -1.67388 -8.16702 -0.888482 -5.1163 46.3316 0.159925 15.2818 0.291358 9.4667 -42.5342 -0.0375696 -14.6864 0.00359248 -0.397937 -0.0138979 -5.22608 23.5337 -0.778862 3.14417 -0.240452 1.42234 -0.258224 -2.06202 -1433.15 7.57993 -479.532 3.20427 28.2114 2.55281 -161.167 -598.344 -30.6192 -206.94 -9.89907 -17.1212 -9.83645 -74.1249 -479.024 -1516.98 +16 0.0294587 0.0250178 0.234818 -0.510633 0.170538 -0.0639176 0.529548 0.0372422 0.168736 0.0619654 0.0529395 1.12326 0.0430202 0.398778 0.0845748 0.157368 -8.78174 -0.529474 -3.00329 -0.460146 -1.52496 -19.6398 -0.725223 -6.0732 -0.452128 -3.46587 -12.176 -2.05663 -4.34726 -1.20931 -2.68457 7.07431 0.337019 2.29135 0.104909 0.557409 0.105862 0.720995 36.8492 0.934973 12.8146 0.269936 1.83689 0.291657 4.62148 246.917 10.6962 83.8595 3.66577 9.4615 3.6029 28.9338 -567.189 -15.6293 -180.7 -5.56101 -10.8609 -5.75507 -54.0971 83.816 338.645 0.0302444 0.0282218 0.224952 -0.493066 0.159331 -0.0603522 0.529107 0.0362549 0.168816 0.0603029 0.0543515 1.17637 0.041872 0.415844 0.0823094 0.16993 -8.47585 -0.514272 -2.89913 -0.446807 -1.46991 -19.0308 -0.704619 -5.883 -0.438886 -3.35655 -11.6056 -1.99955 -4.14879 -1.17551 -2.56323 7.00473 0.328078 2.27012 0.102135 0.542447 0.103062 0.715178 37.6486 0.910014 13.0672 0.262778 1.78768 0.283897 4.69655 238.91 10.39 81.1457 3.56074 9.18837 3.49975 28.0009 -550.245 -15.1866 -175.277 -5.40382 -10.5464 -5.59236 -52.4555 82.6168 335.909 -0.0788999 -0.104494 -0.429759 0.806147 -0.228988 0.160256 -1.42553 0.119998 -0.458763 0.0614238 -0.219279 -4.49677 -0.0117208 -1.33037 0.0764154 -0.770852 17.1281 1.29585 5.32768 1.19688 2.51684 30.57 -4.22418 10.5814 -2.23349 6.25234 15.1276 -1.79673 6.91872 -1.1363 5.06385 -19.1444 1.03533 -6.25355 0.317668 0.498421 0.358795 -1.99458 -142.839 -0.292094 -44.1063 0.0532908 1.55089 -0.0815143 -12.409 -513.89 -27.6773 -163.753 -8.93335 -25.4745 -9.20448 -49.5645 871.07 -72.9391 298.994 -23.0147 -37.0003 -23.944 105.691 -228.027 -995.041 -0.0809115 -0.111496 -0.408398 0.77483 -0.206796 0.150534 -1.42343 0.116471 -0.458625 0.0594348 -0.22084 -4.58009 -0.0115929 -1.36297 0.0740605 -0.791308 16.4639 1.25801 5.11674 1.16204 2.4084 29.5518 -4.11136 10.2305 -2.17476 6.04334 14.1755 -1.74867 6.54886 -1.10601 4.81632 -18.9471 1.00484 -6.1923 0.30824 0.482054 0.348201 -1.97728 -143.248 -0.288135 -44.3433 0.0504261 1.50292 -0.0806268 -12.5537 -495.847 -26.8717 -157.946 -8.67285 -24.7349 -8.93668 -47.7663 843.672 -70.9987 289.609 -22.4059 -36.0352 -23.3091 102.386 -224.678 -983.972 0.0029327 0.00802995 -0.0105063 -0.0403959 0.205439 -0.0886683 0.0556071 -0.0380065 0.0174195 -0.0138312 0.00779346 0.359851 -0.020919 0.126273 0.0937508 0.0793672 0.381253 0.966301 0.132906 0.721702 0.142041 -1.54193 -0.693715 -0.487794 -0.998282 -0.319413 -14.7886 0.155776 -5.20619 0.107358 -3.36022 0.767929 -0.343819 0.245936 -0.114839 -0.124615 -0.115254 0.0754191 11.7904 -0.450075 4.06734 -0.129143 2.02502 -0.130966 1.44608 -10.2112 -17.1794 -3.50962 -5.85559 -12.8233 -5.83786 -1.24203 -44.3431 -13.4853 -14.2936 -4.83229 -19.3557 -4.86844 -4.44653 9.36001 56.6433 0.0033655 0.0090297 -0.0112204 -0.0382081 0.197795 -0.085712 0.0587453 -0.036948 0.0184976 -0.013437 0.00852229 0.376331 -0.0203397 0.131599 0.091207 0.082477 0.38858 0.940243 0.135204 0.702201 0.141833 -1.47899 -0.674566 -0.467509 -0.970797 -0.306495 -14.3115 0.15174 -5.03957 0.104569 -3.25376 0.789238 -0.334243 0.253328 -0.111642 -0.121063 -0.112045 0.0780721 12.0361 -0.437613 4.14561 -0.12556 1.97007 -0.127331 1.46978 -10.2467 -16.7161 -3.5188 -5.69769 -12.4768 -5.68042 -1.24328 -42.7323 -13.1131 -13.7696 -4.69897 -18.8229 -4.73417 -4.28024 9.48828 57.265 -0.174745 -0.0206449 -0.944744 -0.446254 -0.629482 1.13551 -2.91207 0.013634 -0.982438 -0.0125149 -0.66769 -0.846318 0.0938388 -0.365938 0.144055 -0.514049 41.0471 -0.611257 13.1706 -1.03074 7.36901 -16.1551 0.159064 -4.96757 -0.362619 -3.18283 43.3814 -0.632144 14.3749 -0.485163 8.61784 -36.4476 0.107231 -12.2531 0.0284808 -0.142354 0.0484601 -4.15913 -26.8328 2.0146 -10.7482 0.665587 3.08354 0.677499 -4.84503 -1336.66 12.2289 -434.942 4.48588 20.9343 3.99624 -137.866 -439.152 1.80441 -139.31 1.23575 -7.598 0.628939 -41.8509 -405.635 -1399.82 -0.168477 -0.0163472 -0.922456 -0.4308 -0.618088 1.10624 -2.81966 0.0132645 -0.951304 -0.012132 -0.646838 -0.742892 0.091261 -0.329121 0.140183 -0.483797 39.9968 -0.594209 12.8347 -1.00205 7.18229 -15.6525 0.155099 -4.81135 -0.35222 -3.08328 42.3901 -0.614539 14.0472 -0.471435 8.4218 -35.3414 0.104329 -11.8814 0.0277132 -0.138113 0.047141 -4.03315 -24.3725 1.95925 -9.87775 0.647302 3.00065 0.658889 -4.51962 -1301.57 11.8875 -423.54 4.36071 20.3512 3.88466 -134.263 -426.006 1.76229 -135.12 1.20443 -7.38122 0.614156 -40.5782 -393.605 -1355.63 -0.0991227 0.235187 -0.201199 -2.90632 -2.26515 2.65253 -1.64589 -0.101585 -0.541215 -0.0424536 -0.402172 10.4056 -0.0448321 3.60755 -0.00651563 2.08625 8.61564 -4.88842 2.50739 -2.98194 2.57432 -104.741 -7.5273 -35.8992 -6.16544 -21.3505 161.059 7.8331 52.3424 3.79942 31.8823 -20.8293 -0.867104 -6.88375 -0.295869 -0.375151 -0.289869 -2.25913 339.448 -0.956619 116.185 -0.331663 -0.0487999 -0.301758 40.7278 -271.434 101.288 -83.0754 28.8648 61.5378 31.8976 -22.9559 -2834.36 -150.082 -963.442 -58.071 -121.43 -54.0736 -333.752 -235.276 6.24503 -0.0870003 0.252567 -0.218672 -2.80659 -2.24209 2.59254 -1.52073 -0.0987622 -0.499657 -0.0411242 -0.375019 10.634 -0.0435554 3.68005 -0.0059268 2.13209 8.85764 -4.752 2.59901 -2.89744 2.60085 -101.506 -7.31525 -34.7934 -5.99233 -20.6918 158.023 7.62271 51.3681 3.69957 31.286 -19.5772 -0.843009 -6.46764 -0.287648 -0.363457 -0.281813 -2.12116 341.218 -0.929365 116.695 -0.322216 -0.038618 -0.293123 40.8453 -273.939 98.461 -84.1334 28.0569 59.7935 31.0066 -23.4513 -2750.06 -145.864 -934.822 -56.4429 -118.027 -52.5561 -323.862 -223.03 43.2761 -0.131815 -0.115992 -0.850122 0.379438 0.140803 0.508593 -2.36317 0.135509 -0.73953 0.0152536 -0.424222 -5.11941 0.118141 -1.47436 -0.0753859 -0.867657 31.6868 2.55124 10.4761 1.42334 5.82369 14.2056 -0.0243403 4.93543 0.25393 2.86951 -10.4047 0.272103 -4.56313 0.0597008 -2.67154 -31.5986 1.16847 -10.1212 0.366515 0.100306 0.395593 -3.08646 -166.887 2.52543 -50.6482 0.84394 -1.66859 0.846949 -13.5463 -887.414 -50.9437 -294.805 -16.0518 -29.1073 -16.6791 -97.4628 400.52 0.690303 137.376 0.112436 6.39562 -0.089684 48.4149 -375.05 -1513.24 -0.132541 -0.123354 -0.817625 0.359802 0.15445 0.489694 -2.33688 0.131654 -0.732152 0.0147057 -0.420413 -5.20628 0.114802 -1.5098 -0.0734856 -0.889553 30.6454 2.47925 10.131 1.38278 5.62858 13.6418 -0.0251705 4.74186 0.244848 2.75563 -10.7462 0.26433 -4.64733 0.0571853 -2.72436 -31.074 1.13519 -9.95818 0.356049 0.0964055 0.384325 -3.04037 -167.21 2.45405 -50.8948 0.820074 -1.62643 0.82301 -13.7217 -859.839 -49.5086 -285.634 -15.5996 -28.2804 -16.209 -94.4237 386.247 0.643103 132.51 0.0999769 6.18025 -0.0966261 46.7191 -367.799 -1489.65 0.016549 0.0144847 0.126199 -0.261147 0.0725894 -0.0369893 0.296204 0.0378381 0.0884981 0.0291528 0.0388724 0.66029 0.0797578 0.200247 0.0232278 0.115149 -4.79797 -0.145076 -1.57598 -0.0274202 -0.860966 -9.30551 -0.0826354 -3.03584 -0.249268 -1.73424 -5.22928 -3.23767 -1.88103 -2.18443 -1.16492 3.92799 0.33568 1.22067 0.118581 0.261208 0.115503 0.349627 21.8162 1.7307 6.84553 0.569325 0.512716 0.54349 2.00527 137.29 3.05319 45.3971 0.819793 0.738887 0.910576 14.9149 -249.081 -1.9019 -81.9113 -1.3361 -4.9641 -0.995131 -26.589 46.1627 192.614 0.0172996 0.0170491 0.120171 -0.251633 0.0656201 -0.0344708 0.298714 0.0368378 0.0896226 0.0284026 0.0399516 0.706479 0.0776154 0.216212 0.022678 0.124895 -4.61811 -0.140838 -1.51657 -0.0264423 -0.827376 -9.00981 -0.0801722 -2.93903 -0.242244 -1.67848 -4.90419 -3.14886 -1.76888 -2.12445 -1.09656 3.91415 0.326804 1.21855 0.115442 0.25448 0.112448 0.350531 22.6137 1.68421 7.12361 0.554034 0.500548 0.528897 2.10591 132.617 2.96458 43.8478 0.795582 0.714376 0.883957 14.4032 -241.554 -1.84636 -79.4318 -1.29858 -4.82476 -0.966815 -25.7815 45.7254 192.343 -0.29687 0.201474 -1.14878 -1.29513 -1.08855 1.3329 -5.07613 0.0339405 -1.90748 -0.0468276 -1.21313 8.75226 0.0705673 2.77372 0.124923 1.6388 46.7123 -0.760813 14.1868 -1.15333 7.87094 -48.7566 -5.25326 -15.9598 -2.86709 -10.0895 79.4905 -0.221062 27.0015 0.546602 16.9451 -65.2076 0.25906 -23.6353 0.140365 -0.451729 0.0816655 -9.19898 283.372 1.57651 91.4325 0.45864 2.76209 0.519979 28.2954 -1423.1 13.4034 -447.828 5.0025 20.649 3.53385 -131.838 -1377.8 -105.099 -454.262 -38.3451 -59.1049 -36.7484 -148.175 -744.897 -1701.28 -0.285605 0.203349 -1.12381 -1.25244 -1.07086 1.2997 -4.90896 0.0330314 -1.84569 -0.0454621 -1.17409 8.66939 0.0686976 2.75022 0.121564 1.62553 45.5529 -0.738975 13.8394 -1.12032 7.68076 -47.2729 -5.10509 -15.4732 -2.78576 -9.78308 77.7349 -0.214629 26.4027 0.532199 16.5656 -63.1695 0.252157 -22.9025 0.136556 -0.43862 0.0794995 -8.9175 278.937 1.53466 90.0413 0.44659 2.68775 0.506204 27.8942 -1386.32 13.017 -436.318 4.85851 20.0561 3.43107 -128.494 -1337.04 -102.136 -440.812 -37.2653 -57.4306 -35.713 -143.781 -722.24 -1641.98 -0.00343418 -0.00562523 -0.00768431 0.0663026 -0.0106965 -0.0585772 -0.0606899 0.0712007 -0.0116411 0.0572564 -0.00653098 -0.240849 -0.0359176 -0.0888552 -0.0111958 -0.0609101 0.321401 -0.599435 0.0808155 -0.39979 0.0313671 2.60131 -0.603853 0.628635 0.237918 0.355878 0.713593 -3.46418 0.427132 -2.06127 0.301809 -0.795294 0.617409 -0.191224 0.234868 0.495905 0.220041 -0.0137675 -7.60613 -0.753097 -2.71665 -0.181447 -0.236535 -0.200811 -1.02138 -10.2095 12.7503 -2.84486 3.87474 8.49039 4.11188 -0.582857 76.6473 -11.0545 21.0688 -6.22502 5.28863 -4.60521 3.79552 -9.23774 -45.0896 -0.00356997 -0.00602532 -0.00690002 0.063921 -0.00948659 -0.0572585 -0.0610056 0.0691982 -0.0119924 0.0556417 -0.00676241 -0.245749 -0.0349254 -0.0902586 -0.0108946 -0.061547 0.300271 -0.58274 0.0744998 -0.388704 0.0280377 2.51815 -0.587272 0.607508 0.231008 0.343739 0.662574 -3.36719 0.40475 -2.00359 0.287056 -0.790529 0.600045 -0.191753 0.228264 0.48192 0.213851 -0.0153757 -7.6363 -0.732293 -2.72184 -0.17646 -0.230169 -0.195281 -1.02001 -9.66509 12.3952 -2.67882 3.76688 8.25496 3.99736 -0.537611 74.298 -10.7514 20.4095 -6.05318 5.13566 -4.47862 3.66501 -9.13113 -44.7057 0.0893155 0.121761 0.485513 -0.946977 -0.17948 0.108934 1.61515 -0.0354336 0.475011 -0.0299663 0.253372 5.39258 0.0120286 1.61839 0.0380514 0.856457 -18.1698 -0.581672 -6.26932 -0.803614 -3.28096 -35.9317 3.73018 -12.4137 2.19099 -8.00298 13.0184 1.54104 2.47146 0.507128 0.362576 21.6541 -0.305653 6.66738 -0.0948754 -0.22905 -0.0951624 1.86934 175.495 0.264381 54.6893 0.0721728 0.91104 0.0937595 15.8053 512.302 11.4112 175.3 4.24387 16.059 4.17089 61.1667 -1024.93 66.7672 -350.481 21.0664 38.2456 22.2003 -122.797 257.321 1184 0.0929721 0.133203 0.459097 -0.907661 -0.198692 0.112784 1.62493 -0.0343845 0.480117 -0.0288595 0.257415 5.56156 0.0117278 1.67988 0.0374983 0.896687 -17.4226 -0.564933 -6.01361 -0.780065 -3.13927 -34.6881 3.63012 -11.9867 2.13294 -7.73076 13.5062 1.4997 2.68676 0.495579 0.523596 21.5391 -0.296586 6.64511 -0.0920394 -0.220244 -0.0923299 1.87223 177.475 0.257755 55.4592 0.0704095 0.896569 0.0913996 16.1319 493.523 11.0833 168.901 4.1222 15.5899 4.05135 58.9484 -991.83 64.9799 -339.194 20.5038 37.2362 21.6062 -118.865 254.504 1176.38 -0.00255047 -0.00828812 0.046577 0.0884285 -0.803926 0.385709 -0.0487733 -0.0319296 -0.00638331 -0.0196872 0.00449614 -0.367624 0.0416928 -0.0745497 0.100958 -0.00242389 -1.9364 0.581443 -0.677441 0.571773 -0.422065 3.37396 -0.648765 1.30259 -1.19846 0.870166 53.2306 1.01182 17.4321 0.555718 10.6437 -0.663817 -0.283927 -0.134465 -0.109731 -0.176089 -0.098204 0.0145733 -11.7698 0.87153 -2.92107 0.26102 2.11166 0.244301 -0.288861 59.9717 -11.8385 20.6758 -3.80686 -11.6238 -4.01481 7.33214 96.8706 -11.3732 35.8919 -6.35235 -22.155 -5.26655 14.4268 -7.93207 -51.8396 -0.00328204 -0.00995734 0.0471511 0.0842424 -0.778658 0.373975 -0.0545264 -0.0310812 -0.00859399 -0.0191955 0.00291338 -0.397241 0.0405148 -0.0857878 0.0981177 -0.0103629 -1.92113 0.565097 -0.671516 0.555664 -0.41822 3.24721 -0.631898 1.25521 -1.16612 0.839118 51.6568 0.983129 16.9159 0.539843 10.3288 -0.70834 -0.276381 -0.151883 -0.106803 -0.171687 -0.0956008 0.0070072 -12.278 0.846905 -3.119 0.253634 2.05226 0.237375 -0.374322 59.1 -11.5056 20.3673 -3.69981 -11.2963 -3.90196 7.21785 93.549 -11.0793 34.6812 -6.1842 -21.5577 -5.12831 13.9525 -8.26947 -53.5248 0.151837 0.145602 0.991658 -0.473555 -0.835316 -0.22981 2.6148 -0.0524883 0.798338 0.000313801 0.451473 6.07381 0.141898 2.11316 0.027372 1.26728 -43.399 -0.203977 -14.3154 0.055879 -8.50761 -18.1147 -0.169888 -5.56853 -0.545695 -3.84001 55.9294 1.57046 19.2705 0.654542 11.7618 33.7637 -0.397406 10.6626 -0.165923 0.0722554 -0.175034 3.15945 189.905 3.01521 65.1777 0.871888 0.634439 0.978724 22.9546 1424.63 8.08651 472.63 -0.23351 1.98459 1.85187 156.371 -519.794 -8.67927 -164.964 -2.44596 -14.1569 -2.78186 -49.2474 387.508 1585.76 0.14784 0.142103 0.963484 -0.459871 -0.812959 -0.223084 2.544 -0.0510183 0.776785 0.000317204 0.439313 5.91631 0.13796 2.0582 0.026622 1.23432 -42.1787 -0.198204 -13.9128 0.0544099 -8.26829 -17.6009 -0.164857 -5.41031 -0.530302 -3.73113 54.4028 1.5268 18.7442 0.636376 11.4405 32.8411 -0.386266 10.3716 -0.161276 0.0703493 -0.170133 3.07347 184.861 2.93153 63.4441 0.847698 0.617027 0.951563 22.3426 1384.71 7.85938 459.385 -0.227696 1.92749 1.79967 151.989 -505.145 -8.43194 -160.311 -2.37569 -13.759 -2.70234 -47.8556 376.871 1542.48 -0.219043 -0.043621 -1.6081 -1.88361 0.876411 2.08711 -3.58707 -0.0857456 -1.2359 -0.115792 -0.724377 -1.64963 -0.071839 -0.548403 -0.209501 -0.328438 71.4098 -1.85531 22.7181 -1.42433 13.5708 -67.8461 0.884034 -23.2832 -0.223701 -13.677 -60.9936 -3.71389 -20.9991 -2.78048 -12.1479 -44.3264 -0.712147 -15.1131 -0.24747 -0.995432 -0.254711 -5.26443 -50.7289 -1.54445 -16.8797 -0.510201 -4.51561 -0.546613 -5.60659 -2373 39.0653 -767.281 12.5674 28.5934 11.9854 -240.171 -1835.66 7.29068 -624.464 4.44875 -12.7122 4.46842 -216.467 -487.643 -1751.04 -0.205104 -0.0218828 -1.58496 -1.81445 0.818656 2.04141 -3.42292 -0.0833673 -1.18006 -0.112431 -0.691289 -1.16324 -0.0698023 -0.386267 -0.203228 -0.231019 69.9108 -1.80302 22.2485 -1.38336 13.291 -65.6652 0.864101 -22.5375 -0.213113 -13.2371 -58.1322 -3.60985 -20.0258 -2.70008 -11.5752 -42.5655 -0.692396 -14.5166 -0.240609 -0.96659 -0.247646 -5.05923 -39.8639 -1.50067 -13.2578 -0.495733 -4.38044 -0.531141 -4.39917 -2317.99 37.963 -749.601 12.2125 27.7674 11.6467 -234.71 -1779.46 7.16964 -605.379 4.35318 -12.2821 4.37155 -209.873 -469.748 -1672.69 0.227147 0.031418 1.33437 0.662838 0.0553822 -1.26459 4.09864 -0.114504 1.20455 0.0870882 0.686835 1.33541 -0.073152 0.31505 0.235864 0.0847402 -50.6587 -0.403809 -17.9435 0.660299 -10.3741 25.3482 -0.621636 8.73249 -0.279392 4.65433 -3.77759 0.205105 -1.33216 0.662779 -0.752646 55.4626 -0.979937 17.0808 -0.314312 0.870844 -0.367896 4.7681 42.5123 -1.5402 11.4149 -0.606648 5.01568 -0.512045 2.00192 1442.47 10.8984 503.057 1.2028 -9.08777 2.38378 182.862 726.982 -7.66801 248.607 -6.64659 -2.26692 -3.90233 87.0792 667.112 1952.45 0.220988 0.030808 1.29732 0.64478 0.0534401 -1.22957 3.98654 -0.111342 1.17165 0.0846897 0.668084 1.30402 -0.0711292 0.308175 0.229361 0.0834945 -49.2565 -0.392637 -17.4469 0.64211 -10.087 24.6532 -0.604406 8.49302 -0.271626 4.52682 -3.65921 0.199448 -1.29068 0.644512 -0.729043 53.9411 -0.952872 16.6125 -0.30563 0.846856 -0.357735 4.63755 41.4548 -1.49761 11.1385 -0.589877 4.87739 -0.497885 1.95955 1402.58 10.5971 489.148 1.16942 -8.8376 2.31781 177.807 707.007 -7.45495 241.776 -6.46267 -2.20329 -3.79414 84.6861 648.785 1899.02 0.0102455 0.0171219 0.0206397 -0.189443 0.0260944 0.172022 0.182551 0.0658378 0.0576679 0.0790625 0.0303276 0.735919 0.0092572 0.206575 0.0614532 0.116691 -0.825247 -0.737652 -0.267151 -0.796763 -0.0757045 -7.76773 -0.887392 -2.73302 0.139994 -1.72798 -1.66369 -1.66425 -0.377577 -0.941623 -0.280997 2.41473 0.582044 0.778121 0.216318 0.700269 0.199717 0.241556 23.379 0.194705 6.98674 0.0676716 1.29972 0.0429688 1.80426 25.0411 15.075 8.19272 5.05929 16.2797 5.01921 2.63189 -239.185 -19.5474 -83.0775 -7.99997 1.78081 -7.04492 -30.0967 28.3208 138.597 0.0105756 0.018123 0.0186194 -0.182639 0.0230546 0.167853 0.182829 0.0640067 0.0578582 0.0768724 0.0305747 0.746349 0.0089958 0.211179 0.0597463 0.119673 -0.772683 -0.716586 -0.249829 -0.774021 -0.0676127 -7.51845 -0.861824 -2.64571 0.136448 -1.67291 -1.5416 -1.61715 -0.341547 -0.914828 -0.257704 2.3942 0.565854 0.772101 0.210294 0.680866 0.194164 0.240098 23.3749 0.189207 7.00886 0.0657607 1.26362 0.0417561 1.82691 23.7383 14.6445 7.76232 4.91475 15.8151 4.87587 2.49088 -231.815 -18.985 -80.523 -7.77002 1.73891 -6.84218 -29.1752 27.9391 137.084 0.280773 -0.030981 1.55844 1.13657 -0.0364429 -1.49482 4.72408 0.0328773 1.54612 0.111632 0.937755 -1.45018 -0.0415372 -0.437561 0.0736756 -0.334008 -66.0411 1.63551 -22.2852 2.35071 -12.8633 38.868 -0.302417 13.4914 -0.833816 8.25821 2.32076 0.154991 0.616753 0.544322 -0.120121 59.7561 0.290472 19.6971 0.0736465 0.978375 0.088775 6.42848 -48.1981 -0.901964 -15.0854 -0.329071 1.58111 -0.306248 -4.28636 2096.67 -32.4238 705.02 -12.0744 -45.9757 -10.9167 239.277 998.09 -1.94084 342.687 -1.78647 -11.1175 -0.84003 120.929 672.289 2093.39 0.269181 -0.0403334 1.52619 1.09769 -0.0184136 -1.46032 4.56244 0.0319645 1.49297 0.108546 0.905532 -1.63106 -0.040472 -0.49922 0.0715418 -0.369255 -64.4626 1.59053 -21.7518 2.28588 -12.5574 37.6763 -0.295571 13.0793 -0.81254 8.00623 1.64229 0.150431 0.394382 0.52872 -0.240971 57.8528 0.282416 19.0684 0.0715882 0.95135 0.0863039 6.22244 -51.6485 -0.878827 -16.2648 -0.320591 1.5353 -0.298399 -4.70139 2044.32 -31.5313 687.406 -11.7425 -44.7059 -10.6163 233.292 968.671 -1.91136 332.605 -1.74616 -10.8388 -0.824808 117.382 651.673 2020.96 +17 0.124693 0.122103 0.808863 -0.514851 -0.26634 -0.380223 2.23057 -0.0637671 0.69727 -0.0987096 0.381305 5.38986 0.0100012 1.56672 -0.241736 0.757897 -30.2735 -1.63474 -9.62118 -1.53553 -5.27225 -19.7442 1.77555 -6.95441 0.34756 -3.93081 19.524 -2.36412 6.6315 -2.06197 4.05447 29.7508 -0.536725 9.5162 -0.175112 -0.841522 -0.17708 2.89299 175.857 0.243699 53.6798 0.0641369 -5.172 0.0531265 14.5537 851.422 33.2995 275.424 11.54 31.6667 11.3786 86.2554 -569.643 32.5419 -197.825 10.4943 4.53931 10.5944 -71.3526 352.204 1473.18 0.125591 0.129304 0.777351 -0.491211 -0.276633 -0.364839 2.20748 -0.0618966 0.690886 -0.0958554 0.37858 5.4694 0.00983157 1.59968 -0.234876 0.782868 -29.2655 -1.58802 -9.29789 -1.49141 -5.09158 -19.0176 1.72814 -6.70119 0.340036 -3.78523 19.6211 -2.29802 6.66151 -2.00391 4.07081 29.2707 -0.520931 9.36757 -0.169948 -0.817145 -0.171862 2.85136 175.934 0.23927 53.8439 0.0631595 -5.0252 0.0524485 14.7021 824.687 32.3505 266.739 11.211 30.7602 11.0544 83.5101 -550.421 31.6744 -191.185 10.2147 4.45388 10.3125 -68.9802 345.508 1450.46 0.00210618 0.00154281 0.0157214 -0.02297 0.0112044 -0.0100064 0.0377527 -0.0743068 -0.018179 -0.18191 -0.0194184 0.0659786 0.142937 0.0478418 -0.364063 0.0142914 -0.629049 0.146925 -0.299231 0.325531 -0.177052 -0.872574 2.95441 0.0349241 1.71656 -0.146897 -0.750482 -2.68599 -0.038899 -1.99637 -0.0534755 0.505681 -0.661434 -0.105165 -0.239963 -1.62017 -0.285868 -0.21116 2.09154 3.00407 1.24083 0.901743 -7.64896 0.983609 0.757685 18.8981 -2.88123 8.09771 -1.18693 -6.46845 -0.927967 3.92378 -24.8779 55.9644 -2.13233 20.5401 32.4825 20.1872 3.62264 6.0153 22.0011 0.00209328 0.0016073 0.0151831 -0.0222359 0.010722 -0.0096717 0.0371113 -0.0722438 -0.0175385 -0.176862 -0.018797 0.0664029 0.138974 0.0472679 -0.353964 0.0143483 -0.609553 0.142871 -0.290247 0.316521 -0.171723 -0.846528 2.87252 0.0345783 1.66899 -0.142438 -0.723897 -2.61148 -0.0358916 -1.94099 -0.050832 0.495272 -0.643071 -0.101033 -0.233301 -1.57521 -0.277933 -0.204892 2.08089 2.9208 1.22224 0.876749 -7.43677 0.956345 0.741969 18.3329 -2.80173 7.85941 -1.15415 -6.28941 -0.902366 3.81037 -24.1529 54.4132 -2.06135 19.9708 31.5823 19.6277 3.52622 5.8807 21.57 -0.306738 0.339681 -0.791265 -1.20558 -1.40816 0.859082 -5.56045 -0.184872 -1.92894 -0.202224 -1.28375 14.708 0.279643 4.6628 0.0408439 2.6158 28.0701 -1.99456 9.2129 -1.39736 4.73039 -46.2938 -3.21374 -16.5207 -3.19685 -10.5159 101.761 1.59875 32.9849 0.648278 19.2686 -75.6783 -1.79418 -25.92 -0.552939 -1.92646 -0.63393 -9.10178 476.561 6.08465 153.709 2.0209 0.967772 1.96856 47.8368 -746.245 31.0064 -246.398 11.0269 22.0604 10.3515 -80.6409 -1334 -66.4328 -466.077 -23.2388 -66.6457 -24.6558 -169.996 -915.785 -1372.47 -0.296459 0.33495 -0.773401 -1.16865 -1.37733 0.83764 -5.39139 -0.179748 -1.87052 -0.196643 -1.24521 14.4046 0.272043 4.56823 0.0397826 2.56407 27.3702 -1.93898 8.98357 -1.35851 4.61497 -44.953 -3.12523 -16.044 -3.10871 -10.2133 99.2583 1.55592 32.1763 0.631109 18.7978 -73.4559 -1.7445 -25.1602 -0.537618 -1.87333 -0.616392 -8.83588 465.67 5.9193 150.219 1.96597 0.942512 1.91508 46.7667 -727.052 30.14 -240.065 10.719 21.4458 10.0621 -78.5714 -1296.11 -64.6044 -452.86 -22.5992 -64.8097 -23.9777 -165.19 -889.368 -1326.94 -0.00410868 -0.00726889 -0.0074134 0.0697376 0.0080418 -0.0702869 -0.0701492 0.023865 -0.0297479 0.0187176 -0.024264 -0.322436 -0.0297067 -0.141625 -0.051578 -0.101748 0.311401 -0.705924 0.143139 -1.07375 0.137069 2.52189 -0.994495 0.241039 -0.977631 -0.0131846 -0.578898 0.194701 0.159117 -1.05112 0.0934197 -0.885016 0.199107 -0.348293 0.0679018 0.155356 0.0627658 -0.152068 -10.4982 -0.638563 -4.2342 -0.228465 -1.11238 -0.259812 -1.90919 -10.0245 15.3124 -4.19887 5.36382 23.292 5.08129 -1.9789 68.5292 -17.865 12.0479 -6.54525 -17.5681 -5.8394 -3.08631 -9.88872 -55.556 -0.00435799 -0.00800126 -0.00626648 0.0670268 0.00931287 -0.0688607 -0.0712423 0.0232051 -0.0299382 0.0181919 -0.0242048 -0.333581 -0.0288899 -0.144406 -0.0501806 -0.102964 0.28236 -0.686503 0.132351 -1.0442 0.129157 2.43806 -0.967173 0.229583 -0.950769 -0.0157662 -0.61425 0.189289 0.137522 -1.02222 0.0804257 -0.88589 0.193602 -0.347127 0.0660247 0.150992 0.0610305 -0.150695 -10.6391 -0.621006 -4.26105 -0.222182 -1.08224 -0.252665 -1.90453 -9.30418 14.8911 -3.93462 5.21626 22.6511 4.9415 -1.87451 66.3803 -17.3742 11.6285 -6.36543 -17.0854 -5.679 -3.03084 -9.8271 -55.4209 0.169429 0.138732 1.19288 -0.266785 -1.30028 -0.366339 2.88849 0.022105 0.89129 -0.0075975 0.518413 6.02221 0.0789831 1.80403 0.00326648 1.02264 -49.6073 0.257504 -17.4535 0.167328 -10.4507 -9.60489 -1.85993 -3.09487 -1.12234 -1.83244 92.153 2.09183 30.3138 0.375415 17.7178 36.8827 0.193344 11.6923 0.0577232 -0.0393759 0.0599324 3.4978 195.238 1.70935 60.7139 0.584388 0.122567 0.564407 17.3318 1547.97 -2.9519 536.102 -0.757802 -0.627508 -1.19876 191.708 -259.826 -34.875 -84.7608 -12.3863 -21.188 -11.8291 -27.0946 418.48 1782.18 0.166146 0.138391 1.15679 -0.25656 -1.27028 -0.354417 2.82083 0.0215032 0.870708 -0.00736508 0.506526 5.93168 0.0768217 1.77946 0.00323644 1.00956 -48.176 0.25076 -16.951 0.16312 -10.1497 -9.28885 -1.80809 -2.99241 -1.09097 -1.77159 89.8248 2.03508 29.5489 0.365756 17.272 35.9692 0.18808 11.4044 0.056153 -0.038092 0.0583016 3.41283 191.491 1.66257 59.5854 0.568396 0.120489 0.548965 17.0357 1504.03 -2.87763 520.9 -0.739263 -0.618297 -1.16809 186.282 -251.748 -33.9035 -82.1181 -12.0413 -20.5962 -11.4996 -26.2449 407.834 1738.67 -0.605883 1.05393 -1.34146 -7.25783 -6.73537 5.15112 -10.653 -0.765131 -3.65753 -0.499909 -2.4781 46.1698 0.118964 15.3556 0.0193608 8.83056 50.6641 -13.1233 18.5372 -8.09731 11.9696 -272.87 -11.6841 -91.2942 -10.2505 -55.3417 484.434 2.51411 161.107 1.49257 96.8424 -141.521 -6.96157 -48.1951 -2.2268 -4.60003 -2.34428 -16.764 1501.44 2.7715 499.971 1.00324 0.797849 0.960356 166.336 -1425.1 239.949 -506.842 78.8845 147.255 79.1871 -190.011 -7704.29 -242.232 -2576.35 -78.4465 -224.181 -80.8777 -864.231 -1674.29 -1252.68 -0.562785 1.08915 -1.36021 -7.00237 -6.65688 5.03955 -10.1251 -0.743305 -3.47829 -0.48539 -2.36226 46.2856 0.116257 15.3958 0.0198701 8.86621 50.3111 -12.7512 18.3764 -7.866 11.8543 -264.317 -11.354 -88.4331 -9.956 -53.6079 474.94 2.44683 157.955 1.45688 94.9495 -135.543 -6.76315 -46.1708 -2.16321 -4.46667 -2.27745 -16.0678 1490.04 2.70748 496.201 0.979797 0.798388 0.938031 165.097 -1405.36 233.141 -499.429 76.6488 143.044 76.9398 -186.987 -7472.72 -235.405 -2498.92 -76.234 -217.78 -78.5982 -838.261 -1609.7 -1108.85 -0.18347 0.00414887 -1.00427 -0.58078 -0.683329 1.27294 -3.22401 -0.0350745 -1.13098 -0.103456 -0.710949 0.18364 0.0392634 -0.199317 -0.0895508 -0.237345 38.3853 -1.11741 13.203 -0.908923 7.54641 -20.7415 -1.79988 -6.46589 -0.290688 -3.83755 50.1123 -0.0484569 16.4689 0.281948 9.88772 -42.4958 -0.342032 -14.674 -0.105598 -0.962785 -0.119837 -5.23006 6.01096 0.8515 -3.64143 0.258753 -1.93817 0.262985 -4.99974 -1100.32 19.0944 -375.212 8.1117 15.6407 6.99618 -130.992 -555.606 -33.0957 -177.342 -10.2688 -6.33616 -10.614 -53.861 -497.917 -1499.69 -0.178357 0.00438378 -0.977357 -0.564755 -0.665398 1.23862 -3.1354 -0.034121 -1.09992 -0.100648 -0.691431 0.186191 0.0382016 -0.191403 -0.0871146 -0.229401 37.3509 -1.08709 12.8472 -0.884263 7.34311 -20.1743 -1.75108 -6.28895 -0.282778 -3.73252 48.7758 -0.0470174 16.0298 0.274398 9.62408 -41.3333 -0.332737 -14.2727 -0.102728 -0.936652 -0.116581 -5.08711 6.0112 0.828473 -3.48829 0.251757 -1.88544 0.255874 -4.84604 -1070.61 18.5762 -365.081 7.89164 15.2163 6.80635 -127.455 -540.457 -32.1983 -172.506 -9.99039 -6.16388 -10.3262 -52.3911 -484.328 -1458.47 -0.287971 0.0183353 -1.88913 -2.47038 0.712113 2.48757 -4.90326 -0.208853 -1.77032 -0.198083 -1.05083 0.998842 -0.497012 0.371636 -0.380311 0.180483 76.8837 -1.66322 24.1175 -2.1566 14.5325 -92.959 1.13869 -33.0306 0.849028 -20.1234 -51.248 -0.497926 -17.323 -0.280571 -10.1257 -62.8979 -1.82077 -22.1817 -0.637312 -1.74625 -0.646161 -8.23615 34.496 -10.6866 12.3404 -3.76296 -8.17326 -3.69948 4.69282 -2342.95 30.4007 -752.886 12.4401 39.2265 9.98652 -233.751 -2626.53 9.8576 -915.001 2.93346 6.34364 1.97378 -332.053 -718.004 -2181.45 -0.27228 0.0370503 -1.85457 -2.38463 0.659722 2.4284 -4.70085 -0.202931 -1.6989 -0.192406 -1.00817 1.38469 -0.482897 0.499466 -0.369381 0.258669 75.1075 -1.61525 23.5687 -2.09431 14.2025 -90.0488 1.11114 -32.0032 0.828852 -19.498 -48.6344 -0.483353 -16.444 -0.270581 -9.60436 -60.5809 -1.76916 -21.3741 -0.619262 -1.69624 -0.627851 -7.94253 42.4358 -10.3831 14.9698 -3.6561 -7.93835 -3.59443 5.55738 -2285.08 29.5207 -734.403 12.0817 38.0889 9.69715 -228.086 -2547.28 9.66203 -887.48 2.87813 6.23277 1.94547 -322.12 -693.155 -2090.21 0.101588 0.139991 0.57209 -1.01728 -0.819638 0.401766 1.77639 -0.137413 0.652459 -0.174271 0.462532 5.91232 0.279651 1.66139 0.157134 0.913825 -24.3178 -1.67357 -8.08002 -1.22552 -4.58756 -39.934 4.87598 -15.4356 3.66801 -10.7955 56.0608 -0.685888 16.5968 -0.773078 8.93991 23.1975 -1.16079 8.27806 -0.383695 -1.47041 -0.39748 3.14865 185.884 5.91335 55.5552 1.84891 3.34768 1.89107 14.3519 776.702 37.6301 258.549 12.61 28.4541 12.7227 85.8694 -1176.87 83.3239 -437.226 29.9623 62.6994 29.5374 -177.716 268.985 1225.83 0.101314 0.142251 0.549762 -0.982971 -0.806772 0.394081 1.74898 -0.13347 0.641693 -0.169265 0.45417 5.8758 0.271971 1.658 0.152871 0.914197 -23.5023 -1.62568 -7.80883 -1.18999 -4.43192 -38.7014 4.74308 -14.9643 3.56803 -10.4691 54.8348 -0.666418 16.2475 -0.750933 8.75938 22.7419 -1.12746 8.11145 -0.372657 -1.42815 -0.386043 3.08257 183.373 5.75092 54.9001 1.79818 3.25679 1.83915 14.2518 752.086 36.5545 250.351 12.2497 27.6314 12.3594 83.1441 -1141.66 81.0623 -424.214 29.1508 60.9974 28.7366 -172.471 263.138 1201.24 0.00408059 0.0115212 -0.0190467 -0.0129869 0.126175 -0.0504763 0.0752551 -0.00383736 0.0307085 -0.0467436 0.0193665 0.510907 0.00602052 0.195427 -0.215112 0.126424 0.729913 0.131483 0.199501 0.555618 0.129888 -0.482003 -1.37275 -0.14386 -0.629765 -0.109282 -8.80733 0.0776288 -3.20105 -0.0633004 -2.13571 1.01532 -0.0336644 0.389015 -0.00161133 -0.413653 -0.00649441 0.162492 16.6337 0.129899 6.088 0.0438604 -4.61208 0.0185682 2.38549 -20.7424 -2.49572 -6.11047 -1.36532 -10.5055 -1.3267 -1.4754 -13.646 -26.1911 -4.23558 -8.66535 -12.0354 -8.75285 -1.21348 12.103 76.338 0.00457239 0.0126641 -0.0198017 -0.0113323 0.120299 -0.0484029 0.0785475 -0.00372442 0.0316597 -0.0454233 0.0199215 0.528173 0.00585715 0.200508 -0.209113 0.129235 0.733874 0.127911 0.202107 0.540382 0.131322 -0.44401 -1.33447 -0.131622 -0.612096 -0.101239 -8.48006 0.0756085 -3.08452 -0.0613052 -2.05976 1.035 -0.0326727 0.394257 -0.00154584 -0.401969 -0.006295 0.163386 16.8481 0.126374 6.14488 0.0426703 -4.48346 0.0180776 2.39489 -20.6236 -2.4279 -6.09452 -1.32798 -10.2174 -1.29042 -1.48655 -12.7991 -25.4608 -3.9612 -8.42371 -11.6977 -8.5088 -1.12702 12.1927 76.7064 -0.200796 0.0679677 -0.927229 -0.779285 -0.943444 1.24994 -3.54796 -0.00541324 -1.26675 -0.0789354 -0.846354 2.89601 -0.0287057 0.683141 -0.147828 0.188551 38.2066 -0.673846 12.0754 -0.967292 6.72706 -29.843 -0.452964 -9.81636 -0.646866 -6.05274 62.6445 0.256758 20.8751 0.151443 12.7023 -47.0916 -0.127288 -16.4849 -0.0233821 -0.817211 -0.0400309 -5.99298 91.5422 -0.583709 24.6274 -0.200543 -3.06472 -0.227565 4.1618 -1179.8 11.3902 -380.217 3.76582 17.1222 4.22705 -117.995 -857.887 -18.1435 -285.134 -3.05089 -19.7071 -4.79869 -93.7921 -555.808 -1327.99 -0.193376 0.0704836 -0.905865 -0.753677 -0.924266 1.21775 -3.43324 -0.00517999 -1.22614 -0.0766249 -0.819534 2.90799 -0.0278569 0.695035 -0.143633 0.201874 37.2372 -0.654623 11.7707 -0.939872 6.55891 -28.9393 -0.437865 -9.5183 -0.626977 -5.869 61.1399 0.251189 20.3741 0.148366 12.397 -45.6415 -0.123025 -15.9794 -0.0224765 -0.793477 -0.0386517 -5.8104 90.939 -0.566415 24.5912 -0.194626 -2.97772 -0.220892 4.26303 -1148.95 11.0632 -370.298 3.65779 16.635 4.10614 -114.932 -832.647 -17.592 -276.734 -2.94833 -19.1235 -4.64809 -91.0211 -539.123 -1283.98 -5.68497e-05 -0.000176116 0.000952786 0.00189791 -0.0166624 0.00786884 -0.0010622 0.0398134 0.00396999 0.0536975 0.00766085 -0.00782937 -0.0592166 -0.00561998 -0.0179528 -0.0140103 -0.0422442 -0.996842 -0.0721127 -1.08107 -0.132726 0.0722069 1.47404 0.0173672 1.04365 0.123153 1.11409 0.0306793 0.817378 0.363362 0.60271 -0.0140735 0.34266 0.0325102 0.129901 0.462158 0.126296 0.0367337 -0.249819 -1.234 -0.146039 -0.397153 -0.374178 -0.380282 -0.0899527 1.3927 21.8198 1.73531 7.19959 23.6626 6.77948 1.44986 2.06819 28.2221 0.563898 10.9828 19.9813 10.7551 0.100982 -0.163576 -1.07753 -7.44135e-05 -0.000217566 0.000974955 0.00180255 -0.0161243 0.0076221 -0.00119743 0.0387047 0.00380402 0.0522023 0.00741396 -0.00857733 -0.0575697 -0.005786 -0.0174542 -0.0138142 -0.0421341 -0.969112 -0.0704635 -1.05099 -0.129249 0.0693836 1.433 0.0166094 1.01459 0.119556 1.08059 0.0298225 0.7938 0.353247 0.585438 -0.0151003 0.333118 0.0311279 0.126284 0.449289 0.122779 0.035549 -0.262992 -1.19969 -0.148694 -0.386108 -0.363786 -0.369707 -0.0896955 1.37727 21.2128 1.69485 6.99931 23.0043 6.59089 1.41216 1.99506 27.4363 0.542953 10.677 19.4249 10.4557 0.0963779 -0.171233 -1.1191 0.220407 0.0978107 1.49051 0.408827 -1.06939 -0.974452 3.62895 0.0549103 1.18294 0.0113135 0.743662 4.10722 0.0982595 1.33197 -0.0636917 0.884837 -66.0666 0.58147 -22.2378 0.483256 -13.1308 14.6942 -1.25056 4.84759 -0.934369 2.81589 74.9055 0.563556 24.3997 0.129778 14.2311 44.9255 0.457397 14.7598 0.152555 0.132721 0.152883 4.77871 131.281 2.11535 42.9683 0.693621 -1.31853 0.718463 13.8054 2194.11 -11.0284 736.411 -3.81934 -7.99197 -4.18589 248.79 397.287 -20.7013 131.63 -8.46215 -14.9922 -6.99337 43.4197 494.684 1947.09 0.211047 0.0865752 1.45824 0.390383 -1.02595 -0.952513 3.50181 0.0533908 1.14128 0.0109305 0.717712 3.81069 0.0955285 1.23412 -0.0621454 0.823707 -64.4412 0.564961 -21.6901 0.469223 -12.8081 14.1598 -1.21794 4.67072 -0.910467 2.71209 72.3507 0.547315 23.5633 0.124623 13.74 43.4634 0.444741 14.2783 0.148334 0.128475 0.148651 4.62203 123.727 2.05656 40.4717 0.67434 -1.28668 0.698497 12.9872 2137.97 -10.7137 717.561 -3.71053 -7.75588 -4.06704 242.416 384.002 -20.1642 127.222 -8.24024 -14.6124 -6.81161 41.9615 479.2 1880.92 0.0202111 0.0174581 0.154839 -0.313201 0.0954837 -0.0509247 0.369622 -0.0954556 0.150193 -0.183061 0.057649 0.768023 0.008758 0.296955 -0.276429 0.0760759 -5.8566 0.331488 -1.89958 0.313078 -1.04883 -11.954 1.80029 -4.34126 1.58187 -2.68995 -6.45386 -0.533728 -2.22292 -1.21889 -1.42904 5.02394 -0.856255 1.9228 -0.290104 -1.64359 -0.295131 0.80868 24.7245 0.192421 9.11178 0.0695823 -5.85467 0.0161046 3.60908 166.556 -5.92032 54.7689 -1.94824 -5.54621 -2.09053 17.7623 -342.615 32.4353 -121.431 12.169 28.7971 11.0454 -45.4627 60.5624 230.992 0.0207414 0.0195343 0.148277 -0.302253 0.0887278 -0.0482699 0.369237 -0.0927936 0.149348 -0.177964 0.0580597 0.80108 0.00855928 0.306856 -0.26875 0.084853 -5.65154 0.322634 -1.83248 0.304751 -1.01075 -11.5801 1.75138 -4.20662 1.53878 -2.60658 -6.13496 -0.518982 -2.11461 -1.18504 -1.36139 4.97385 -0.832374 1.89951 -0.282015 -1.59783 -0.2869 0.796454 25.1928 0.188022 9.24412 0.0679723 -5.69204 0.0159698 3.63759 161.135 -5.76251 52.9789 -1.89635 -5.39908 -2.03472 17.1769 -332.318 31.555 -117.796 11.8384 28.0132 10.7457 -44.1115 59.69 229.033 -0.236134 0.155325 -0.903781 -0.983734 -1.14803 1.18668 -4.13814 0.0673897 -1.51242 -0.140257 -1.01777 6.56498 0.0199706 1.78307 0.0320687 0.829385 36.8164 0.0904158 11.8704 -0.712739 6.44649 -40.3835 -1.76723 -12.9437 -1.45112 -8.25638 74.9479 -1.12432 25.7581 0.121872 15.4763 -54.439 0.493968 -19.3389 0.264027 -1.37675 0.194096 -7.24518 207.416 0.420323 60.6888 0.131071 0.739961 0.167603 14.6468 -1124.19 -4.70274 -366.877 0.427172 11.5618 -1.00356 -116.969 -1243.98 -43.1675 -406.091 -13.4144 -35.507 -12.0164 -127.571 -636.739 -1321.87 -0.228186 0.153993 -0.881203 -0.952952 -1.12033 1.15458 -4.01002 0.0655457 -1.46594 -0.136204 -0.98674 6.44376 0.0194066 1.75418 0.0312234 0.818877 35.8363 0.0883207 11.5551 -0.692128 6.27659 -39.1811 -1.71628 -12.5572 -1.40928 -8.01024 72.9847 -1.0924 25.0825 0.118817 15.0706 -52.8026 0.480538 -18.7596 0.256748 -1.33705 0.188797 -7.02941 202.907 0.408454 59.4259 0.12737 0.720331 0.16287 14.3845 -1093.65 -4.57921 -356.92 0.411836 11.2255 -0.978337 -113.801 -1207.57 -41.9268 -394.19 -13.0274 -34.4864 -11.6693 -123.82 -617.886 -1279.57 -0.0241331 -0.0406107 -0.0457675 0.43828 -0.0543879 -0.405539 -0.41911 -0.0207497 -0.13359 -0.00660819 -0.0812644 -1.83058 -0.0834888 -0.555931 -0.090406 -0.338299 1.86351 0.106126 0.669733 -0.569763 0.303219 14.9674 -0.368597 5.09865 -0.559729 3.14322 3.71688 -2.9472 0.920408 -3.13447 0.564409 -5.35678 -0.176369 -1.73578 -0.064081 -0.059075 -0.0630355 -0.542772 -60.1397 -1.80927 -18.8859 -0.639179 -1.96589 -0.631076 -5.49383 -58.3607 -2.30382 -20.4913 -0.5667 11.9512 -0.70879 -7.51287 384.17 -5.0682 130.247 -2.16166 -8.37066 -1.85227 44.8465 -60.5786 -331.502 -0.0261895 -0.0464453 -0.0377365 0.420904 -0.0413181 -0.398633 -0.430637 -0.0202023 -0.13762 -0.00647043 -0.083696 -1.93079 -0.0812675 -0.59089 -0.0880494 -0.359274 1.66936 0.102804 0.603621 -0.555093 0.265968 14.4676 -0.359527 4.92885 -0.545458 3.03887 3.19729 -2.86758 0.755528 -3.05011 0.464668 -5.40483 -0.171715 -1.75333 -0.062387 -0.0578229 -0.0613718 -0.549723 -61.7466 -1.76113 -19.4548 -0.622156 -1.91463 -0.614281 -5.7064 -53.7404 -2.23195 -18.9214 -0.548153 11.6436 -0.686485 -6.96995 372.146 -4.94659 126.176 -2.10859 -8.1592 -1.80721 43.4481 -60.5682 -333.198 +18 -0.130297 -0.12735 -0.851184 0.521172 0.41204 0.335102 -2.33028 -0.00132475 -0.820277 0.0357567 -0.555638 -5.61862 -0.0927722 -2.04703 -0.0128625 -1.43423 31.8605 0.925098 10.6159 1.08014 5.92004 19.986 0.233465 5.77845 0.360888 3.11129 -30.0339 2.67387 -11.6293 2.33619 -7.62714 -31.0784 -0.0416525 -10.7551 -0.0215174 0.281887 -0.0245437 -3.85152 -183.291 -2.03247 -64.8852 -0.75117 -0.328602 -0.739466 -24.2111 -896.083 -20.1188 -299.075 -6.69631 -23.2699 -6.316 -99.9902 576.616 6.18022 175.952 2.32635 9.13467 1.95655 47.5639 -367.909 -1537.84 -0.131119 -0.134598 -0.818338 0.497187 0.418631 0.320876 -2.30514 -0.00140063 -0.81073 0.0346377 -0.548242 -5.69598 -0.09032 -2.06811 -0.0126982 -1.44136 30.8055 0.897941 10.2641 1.04857 5.72085 19.2495 0.225397 5.55658 0.348821 2.98766 -29.8525 2.5992 -11.5252 2.27054 -7.5472 -30.568 -0.0414998 -10.5743 -0.0212596 0.272935 -0.0242027 -3.78413 -183.252 -1.97871 -64.7698 -0.731244 -0.323649 -0.719859 -24.1028 -868.056 -19.5331 -289.717 -6.50083 -22.5945 -6.13142 -96.8592 557.138 5.97836 169.894 2.25191 8.84196 1.89186 45.8408 -360.833 -1513.66 -0.119838 -0.0620057 -1.00116 -0.953489 0.821866 1.1981 -2.12189 -0.523719 -0.727298 -0.152002 -0.412491 -2.52543 -0.0962944 -0.831852 0.0556704 -0.493841 40.198 -5.1818 13.7314 -2.09244 9.0395 -36.1937 5.86171 -11.9393 1.62002 -6.57874 -55.0584 -3.83169 -18.0941 -1.75082 -10.5684 -28.3059 -4.71818 -9.64043 -1.67175 -1.42648 -1.64098 -3.34456 -78.7532 -2.04769 -26.0606 -0.852188 1.14066 -0.73715 -8.54505 -1209.04 99.7973 -409.916 31.8923 38.4082 33.2898 -141.294 -1031.66 102.709 -342.92 39.5595 24.3233 36.3066 -113.275 -336.024 -1131.11 -0.113316 -0.0527469 -0.980584 -0.920223 0.787009 1.16889 -2.03454 -0.509043 -0.697544 -0.147569 -0.395231 -2.29697 -0.0934736 -0.755862 0.0543059 -0.448288 39.2272 -5.03665 13.3987 -2.03315 8.81823 -35.0602 5.70244 -11.5644 1.57754 -6.36918 -53.1258 -3.72407 -17.4568 -1.70132 -10.1937 -27.2668 -4.58598 -9.28764 -1.62492 -1.38498 -1.59498 -3.22285 -73.2405 -1.98775 -24.2258 -0.827498 1.11279 -0.71566 -7.9358 -1178.39 97.0006 -399.512 30.9981 37.3178 32.357 -137.698 -1000.58 99.9231 -332.578 38.4848 23.6952 35.3219 -109.849 -324.44 -1087.15 -0.405486 0.451278 -1.06872 -1.65445 -1.35939 0.901533 -7.34865 -0.487274 -2.39594 -0.335227 -1.46322 19.5504 0.216037 6.57785 0.075923 3.99685 37.919 -4.51674 12.9914 -2.75765 7.09635 -63.5236 -3.01054 -22.8564 -3.79057 -14.5815 98.3161 1.09681 31.9405 0.414662 18.7748 -100.007 -4.57667 -32.8608 -1.58363 -3.16301 -1.55066 -10.6316 633.57 4.72904 212.548 1.53459 1.7532 1.58201 71.7743 -1008.13 74.1701 -342.541 23.2668 45.2135 24.2514 -118.431 -1830.43 -64.2685 -643.114 -23.6667 -79.9948 -24.0767 -236.736 -1210.14 -1803.71 -0.39149 0.44593 -1.04528 -1.6031 -1.33395 0.880001 -7.12152 -0.473856 -2.32168 -0.325984 -1.41791 19.1672 0.21019 6.4485 0.073933 3.91794 36.9856 -4.39173 12.6707 -2.68131 6.92368 -61.671 -2.92714 -22.1929 -3.68574 -14.1596 96.0538 1.06811 31.2094 0.404147 18.3469 -97.0368 -4.45068 -31.8836 -1.54006 -3.07583 -1.50798 -10.3146 619.526 4.60103 207.83 1.49306 1.70712 1.5392 70.1768 -982.42 72.115 -333.795 22.6212 43.9603 23.579 -115.401 -1778.19 -62.4907 -624.8 -23.0125 -77.7852 -23.4116 -230.02 -1174.93 -1742.1 -0.0277859 -0.049773 -0.0358528 0.447616 -0.0317547 -0.451544 -0.475027 -0.016177 -0.169008 -0.056344 -0.099523 -2.21114 -0.0457605 -0.803267 -0.291788 -0.479106 1.48178 0.179701 0.495343 0.206612 0.224944 16.1815 0.319733 5.27149 0.304131 3.35069 1.99657 -3.33647 1.25404 -2.63005 0.86361 -5.9956 -0.136182 -2.08856 -0.041263 -0.476798 -0.0443433 -0.755892 -72.0268 -0.986061 -25.4405 -0.317637 -6.29841 -0.355232 -9.4419 -47.4295 -3.93538 -15.8576 -1.37102 -4.53304 -1.53849 -5.27719 439.663 6.87794 144.832 2.97907 6.53764 2.4012 47.3927 -67.006 -378.423 -0.0296202 -0.0550905 -0.0281048 0.429624 -0.0201726 -0.442764 -0.483641 -0.0157426 -0.171596 -0.0548579 -0.101153 -2.29387 -0.0445167 -0.82907 -0.283921 -0.494737 1.29423 0.174404 0.432622 0.200442 0.189109 15.6328 0.310159 5.09162 0.295027 3.23716 1.57348 -3.24476 1.09605 -2.55814 0.765081 -6.01156 -0.132525 -2.09148 -0.0401571 -0.464214 -0.0431516 -0.755278 -73.1272 -0.959258 -25.769 -0.309005 -6.12857 -0.345569 -9.52565 -42.9381 -3.81944 -14.3556 -1.3306 -4.39778 -1.49361 -4.77442 425.68 6.67454 140.212 2.89195 6.34435 2.33037 45.873 -66.672 -378.005 0.128309 0.114224 0.817721 -0.37329 -0.0621091 -0.532733 2.19285 -0.00801917 0.709663 0.0181922 0.406982 4.99052 0.0417246 1.64813 0.0401775 0.914155 -33.9711 -0.622066 -12.0649 -0.361654 -7.25168 -13.4321 1.35515 -4.47366 0.867804 -2.86589 4.56766 -1.65226 1.97172 -1.06313 0.777873 28.0231 -0.0641821 9.16503 -0.028053 0.173977 -0.0169261 2.94431 162.136 0.904795 53.7312 0.318079 0.910004 0.303731 17.7586 1059.69 14.59 369.347 4.78824 9.47782 4.73444 133.5 -363.291 22.6426 -121.141 7.63655 14.3666 7.43388 -40.3432 318.087 1385.78 0.127074 0.116887 0.78968 -0.35819 -0.0699199 -0.514989 2.15211 -0.00779067 0.696678 0.0177328 0.39973 4.97858 0.0405905 1.64462 0.0391743 0.914142 -32.9222 -0.604447 -11.6947 -0.351082 -7.02898 -12.9757 1.31927 -4.32158 0.844923 -2.76956 4.7791 -1.60578 2.03012 -1.03287 0.824365 27.4194 -0.062349 8.9687 -0.027259 0.16954 -0.0164373 2.88197 160.382 0.880199 53.1561 0.309431 0.887175 0.295479 17.5717 1028.18 14.1782 358.396 4.65302 9.20425 4.60074 129.562 -351.737 22.0449 -117.287 7.43522 13.9892 7.23787 -39.0586 310.763 1356.79 -0.242079 0.222417 -0.475915 -0.483018 1.32659 -1.0186 -4.31115 -0.662037 -1.5486 -0.245989 -0.995364 9.55315 0.256888 3.32537 0.232984 1.9628 17.7557 -5.12461 6.04733 -2.40446 3.52502 -18.2276 2.82247 -5.95899 -5.01055 -4.14327 -95.1485 1.59936 -30.1008 -0.458054 -16.605 -57.5186 -5.95079 -20.1949 -2.16913 -2.25072 -2.11803 -7.39767 308.646 5.58291 105.97 1.98956 5.10277 1.85537 37.3695 -497.419 93.9337 -168.555 27.2641 43.5264 28.8954 -58.3811 -515.284 51.6759 -169.687 24.388 -96.4606 17.5005 -55.7707 -681.948 -1254.33 -0.237018 0.212446 -0.459495 -0.473116 1.29655 -0.992412 -4.20683 -0.643895 -1.51078 -0.239278 -0.970886 9.20741 0.249796 3.20621 0.22652 1.89213 17.2053 -4.98449 5.86021 -2.33893 3.41532 -17.7903 2.74437 -5.81646 -4.87365 -4.04224 -92.7636 1.55531 -29.3504 -0.445788 -16.1949 -56.0639 -5.78771 -19.6821 -2.10967 -2.18929 -2.05998 -7.20857 298.37 5.42878 102.459 1.93465 4.96121 1.80415 36.1424 -482.584 91.3656 -163.532 26.5191 42.3404 28.1057 -56.6448 -502.321 50.2456 -165.424 23.7145 -93.8247 17.0162 -54.372 -664.328 -1226.45 0.253997 -0.0087594 1.42334 0.920151 0.132418 -1.39858 4.46014 0.0717271 1.35929 0.104472 0.779306 -0.404441 -0.0193982 -0.493825 -0.0710706 -0.490733 -54.4182 0.886654 -19.1062 0.871607 -11.0555 32.8488 0.954313 10.6116 -0.546739 6.22153 -9.77975 -3.07804 -3.23368 -1.57791 -2.63489 58.7751 0.677058 18.491 0.196413 0.992215 0.219593 5.4439 -13.4158 -0.421768 -12.2545 -0.171894 -1.54599 -0.126206 -9.35313 1560.05 -13.7404 539.405 -6.41524 -14.205 -5.46329 192.906 879.811 18.55 287.457 5.64625 -7.95176 5.97884 91.9285 688.577 2061.57 0.246199 -0.0107781 1.38676 0.893355 0.132646 -1.36184 4.33123 0.0697641 1.31976 0.10161 0.75656 -0.442374 -0.018887 -0.496764 -0.0692053 -0.487251 -52.9815 0.862391 -18.6012 0.847807 -10.7637 31.9254 0.92828 10.313 -0.532128 6.04625 -9.65463 -2.99545 -3.19271 -1.53574 -2.59156 57.1116 0.658541 17.9663 0.191033 0.965058 0.213585 5.28845 -14.1118 -0.410653 -12.2761 -0.167342 -1.50541 -0.122889 -9.21791 1518.5 -13.3636 525.03 -6.23987 -13.8166 -5.31375 187.76 855.375 18.0442 279.469 5.49224 -7.73993 5.81578 89.3709 669.295 2001.93 0.0183538 0.00118965 0.124668 -0.0418618 0.149586 -0.150977 0.314169 0.0483299 0.048623 0.115665 -0.0346581 0.0482899 -0.0422976 -0.0585897 0.108757 -0.20062 -5.06399 0.220285 -2.3352 -0.10481 -1.59885 -1.5802 -1.92861 -0.548663 -1.23416 -0.504808 -10.8996 -0.912469 -4.06072 0.151371 -2.96004 4.03726 0.416221 0.868184 0.127958 0.994517 0.14231 -0.0304254 1.52735 -0.909846 -1.09761 -0.3416 2.34057 -0.354803 -1.44055 154.222 -4.25067 64.7136 -1.30611 2.42683 -1.25177 30.3851 -44.6947 -36.547 -15.328 -10.4863 -23.4254 -12.1263 -5.35912 46.1279 148.797 0.0177358 0.000890048 0.121442 -0.0409276 0.145865 -0.146908 0.304497 0.0469805 0.0469614 0.112437 -0.0338764 0.0412103 -0.0411214 -0.0588705 0.105719 -0.196177 -4.92785 0.214119 -2.27178 -0.101917 -1.5553 -1.54052 -1.87488 -0.53483 -1.19979 -0.491617 -10.612 -0.887028 -3.95294 0.147119 -2.88079 3.91686 0.404601 0.841351 0.124386 0.96676 0.138336 -0.0304623 1.3614 -0.884544 -1.1082 -0.332099 2.27519 -0.344932 -1.41417 150.024 -4.13167 62.9434 -1.26952 2.35975 -1.2167 29.5495 -43.531 -35.5287 -14.9282 -10.1942 -22.7729 -11.7885 -5.21895 44.7745 144.226 -0.0977758 -0.135881 -0.530437 1.00414 0.545613 -0.305615 -1.71069 0.118381 -0.696862 0.142078 -0.526053 -5.7437 -0.247467 -1.98241 -0.280146 -1.32065 22.5391 1.1988 7.59287 0.842572 4.27769 39.415 -5.36559 14.7576 -4.18195 10.2478 -37.3848 -0.176926 -10.5694 -0.0421592 -6.09741 -22.3436 0.996654 -8.56866 0.353553 1.19233 0.347001 -3.60903 -180.634 -5.23921 -61.6812 -1.76315 -5.9147 -1.77209 -21.5019 -719.804 -27.3671 -241.822 -9.81909 -20.1207 -9.07111 -81.8538 1161.54 -93.1119 422.149 -32.9245 -72.9246 -33.0344 166.26 -259.108 -1184.68 -0.0977285 -0.138544 -0.50898 0.969933 0.540893 -0.300788 -1.68616 0.114967 -0.685204 0.137968 -0.516127 -5.71793 -0.240695 -1.97203 -0.272444 -1.31084 21.7672 1.16416 7.33322 0.817705 4.12947 38.1915 -5.21916 14.3035 -4.06771 9.93562 -36.6979 -0.172246 -10.3943 -0.041497 -5.99974 -21.9209 0.967881 -8.39695 0.343344 1.1578 0.336963 -3.53109 -178.396 -5.0958 -60.8966 -1.71487 -5.75205 -1.72356 -21.2157 -696.647 -26.5779 -234.048 -9.53658 -19.5301 -8.80976 -79.226 1126.66 -90.5795 409.524 -32.0314 -70.9388 -32.1369 161.323 -253.616 -1161.7 -0.0110963 -0.0181957 -0.0235037 0.213214 -0.0389509 -0.190579 -0.203242 -0.0482147 -0.0669495 -0.102214 -0.038841 -0.816867 -0.028827 -0.261634 -0.328922 -0.15218 0.858594 0.656143 0.280462 0.945711 0.0846791 8.09104 1.02111 2.74144 0.700831 1.74106 2.63837 -4.46834 0.799295 -3.10812 0.411345 -2.73611 -0.429676 -0.906545 -0.148656 -0.913147 -0.143374 -0.297156 -26.6987 -0.620172 -8.67669 -0.222324 -7.08016 -0.174743 -2.73373 -24.0091 -12.3824 -7.91915 -4.31311 -17.8593 -4.06034 -2.62714 230.802 20.3978 77.8983 6.96995 14.124 6.92915 26.5687 -32.5803 -161.082 -0.0121234 -0.0209168 -0.0200258 0.204459 -0.0326097 -0.186802 -0.209476 -0.0468962 -0.06907 -0.0994472 -0.0401728 -0.86354 -0.0280367 -0.277532 -0.319933 -0.161888 0.781571 0.637854 0.254782 0.919267 0.0712462 7.81285 0.992186 2.6474 0.680894 1.68183 2.3808 -4.34503 0.71543 -3.02269 0.362726 -2.7658 -0.417925 -0.916774 -0.14459 -0.888429 -0.139452 -0.300824 -27.4483 -0.603168 -8.93367 -0.216226 -6.88667 -0.169961 -2.82442 -22.3413 -12.0373 -7.36246 -4.19289 -17.3599 -3.94713 -2.43985 223.382 19.8207 75.3969 6.77282 13.7228 6.73318 25.7172 -32.6156 -162.097 -0.342033 0.141017 -1.6899 -1.63738 -0.128523 1.63521 -6.03475 -0.30547 -2.08561 -0.153433 -1.24883 6.04037 0.045139 1.87932 0.0169539 1.12415 69.6746 -3.0237 22.3572 -2.26637 12.5114 -62.6785 4.15439 -19.6004 1.41535 -11.8788 8.83995 2.51948 4.84537 1.64234 3.44557 -80.0593 -2.83986 -27.415 -1.0193 -1.55948 -0.981127 -9.66929 191.263 0.983813 61.0022 0.384136 0.42625 0.394043 18.4321 -2151.95 57.7036 -700.435 18.4494 41.5597 19.359 -222.285 -1801.55 59.7931 -579.283 25.9116 11.8003 23.3322 -176.704 -944.687 -2167.51 -0.327438 0.149233 -1.65499 -1.58094 -0.144127 1.59663 -5.82225 -0.296779 -2.0126 -0.148841 -1.20493 6.12714 0.0440368 1.9122 0.0167629 1.14412 67.9896 -2.93841 21.8199 -2.20187 12.215 -60.7298 4.04636 -18.9854 1.38159 -11.5055 9.23017 2.45395 4.92387 1.59993 3.47829 -77.4403 -2.75917 -26.5207 -0.990358 -1.51325 -0.953206 -9.35575 191.291 0.959668 61.0926 0.374497 0.420283 0.384147 18.5183 -2097.39 56.0737 -682.721 17.9281 40.373 18.8122 -216.695 -1747.57 58.2719 -561.855 25.2437 11.5777 22.7347 -171.333 -914.965 -2087.55 -0.00205587 -0.00672898 0.0379245 0.0711017 -0.651591 0.312948 -0.038069 -0.0321085 -0.0170337 -0.0592007 -0.0118713 -0.296126 0.0461751 -0.106052 -0.0673408 -0.063677 -1.67729 0.544175 -0.521967 0.64224 -0.297167 2.70733 -1.67949 0.858502 -1.45969 0.587364 43.5757 -0.597213 14.4506 -0.734852 8.91548 -0.50303 -0.277213 -0.205668 -0.101201 -0.510639 -0.107454 -0.092998 -9.41931 0.959176 -3.29436 0.294765 -1.4065 0.29566 -1.20917 55.2515 -11.768 17.6458 -3.39146 -13.9304 -3.38315 5.37524 77.5663 -31.3236 25.1167 -11.1738 -27.3731 -11.6942 7.86856 -5.83908 -39.6309 -0.0026123 -0.00802729 0.0384294 0.0677593 -0.631074 0.303349 -0.0422914 -0.0312406 -0.0183384 -0.057586 -0.0126219 -0.318841 0.0448616 -0.113435 -0.0654983 -0.0681143 -1.66477 0.528772 -0.518901 0.624138 -0.295849 2.6059 -1.63358 0.825812 -1.41963 0.565566 42.2833 -0.580695 14.0218 -0.71453 8.65133 -0.534494 -0.269719 -0.215255 -0.0984673 -0.496711 -0.104546 -0.0956195 -9.80223 0.931891 -3.41801 0.286373 -1.36801 0.287237 -1.24751 54.4614 -11.4348 17.4056 -3.29525 -13.5377 -3.28721 5.31039 74.9087 -30.4676 24.2494 -10.8689 -26.6221 -11.3745 7.59212 -6.0679 -40.8214 0.16318 0.088692 0.999461 0.0806046 0.120556 -0.903124 2.69329 0.0209079 0.915794 0.0601758 0.556336 3.78411 0.0787686 1.36225 0.124509 0.828814 -44.2608 -0.347197 -14.9901 0.0491894 -8.88003 2.89275 1.68015 0.832401 1.56546 0.25232 -8.5381 -0.648893 -2.29723 -0.00236629 -1.51378 33.3695 0.175483 11.2762 0.057484 0.526457 0.0624899 3.85593 121.61 1.69651 42.7071 0.580921 2.71923 0.576898 15.6629 1469.48 8.91423 495.243 2.74672 0.720124 2.54804 168.687 78.1717 30.6975 23.6992 9.246 28.6274 10.3261 6.39084 367.588 1498.35 0.157818 0.0839972 0.974245 0.0764911 0.12092 -0.879536 2.61193 0.0203301 0.888174 0.0584991 0.539569 3.63152 0.0765922 1.3086 0.121024 0.796292 -43.0928 -0.33776 -14.5943 0.0476447 -8.64568 2.77889 1.63337 0.79805 1.52184 0.238456 -8.43234 -0.631204 -2.27722 -0.00271754 -1.49817 32.391 0.170634 10.9458 0.0558955 0.511797 0.060763 3.7431 117.222 1.64963 41.1844 0.564871 2.64313 0.560959 15.1159 1430.13 8.6715 481.978 2.67199 0.704478 2.47877 164.167 75.4012 29.843 22.8402 8.98831 27.83 10.0388 6.14571 356.972 1453.77 0.0219968 0.0190416 0.168789 -0.341394 0.103177 -0.0542684 0.402204 0.0374048 0.136366 0.0849835 0.0483766 0.837205 -0.169433 0.259149 -0.161736 0.0600945 -6.38462 -0.111586 -2.26441 -0.707174 -1.32962 -13.0304 -2.48042 -4.37401 -1.77548 -2.57023 -6.97435 0.22323 -2.11952 -0.0599137 -1.24458 5.46647 0.342695 1.84802 0.130404 0.775104 0.113696 0.624947 26.9468 -3.58612 8.56183 -1.23343 -3.42149 -1.25548 2.56778 181.575 2.5242 63.3824 0.810758 13.8572 1.06329 23.0568 -373.47 -49.5877 -125.519 -16.9949 -35.5235 -17.0018 -42.3994 65.8951 251.442 0.0225577 0.0212618 0.161674 -0.329498 0.0959061 -0.0514296 0.401641 0.0364029 0.136144 0.0826871 0.0491901 0.872335 -0.164711 0.271422 -0.157218 0.0701108 -6.16179 -0.108193 -2.18617 -0.687326 -1.28312 -12.6236 -2.41116 -4.23737 -1.72589 -2.4895 -6.63075 0.217091 -2.01061 -0.0580303 -1.17995 5.41067 0.333512 1.82897 0.126896 0.754154 0.110653 0.618531 27.4382 -3.48619 8.73751 -1.19906 -3.32592 -1.22051 2.63442 175.68 2.44859 61.3343 0.786375 13.4685 1.03193 22.3182 -362.26 -48.2036 -121.751 -16.5203 -34.5318 -16.5272 -41.1256 64.9341 249.242 0.303324 -0.197945 1.17094 1.30408 1.06579 -1.30712 5.31528 -0.0589603 1.83752 0.148692 1.12241 -8.36859 0.005527 -2.8204 -0.181424 -1.82746 -47.7008 -0.639031 -15.6158 0.937118 -8.75441 53.5335 2.74257 16.8598 2.30531 10.8222 -69.6117 1.40622 -24.6973 0.406275 -15.3249 69.9233 -0.392327 23.9173 -0.262242 1.4923 -0.1419 8.40386 -264.424 0.115737 -88.8821 0.0457486 -3.89866 0.0333093 -30.116 1456.56 16.7141 480.15 4.14553 -15.2579 5.08678 156.416 1649.05 65.4381 532.188 19.2479 54.9088 18.6167 163.252 817.841 1702.66 0.29304 -0.196458 1.14183 1.26322 1.04204 -1.2721 5.15006 -0.057375 1.78057 0.14437 1.08764 -8.21848 0.00537035 -2.76958 -0.176379 -1.79319 -46.4339 -0.621592 -15.2016 0.910004 -8.52351 51.9385 2.66371 16.3556 2.23904 10.4991 -67.8525 1.36628 -24.0696 0.394273 -14.9343 67.8157 -0.38195 23.1973 -0.255075 1.44907 -0.138138 8.15155 -258.768 0.112457 -86.9778 0.0444527 -3.79022 0.0323643 -29.4686 1417.05 16.2544 467.133 4.03278 -14.8138 4.94726 152.18 1600.77 63.561 516.578 18.6932 53.3341 18.0805 158.442 793.575 1647.9 0.00429561 0.011829 -0.017028 -0.0440171 0.250983 -0.107943 0.0753524 0.0185993 0.0321128 0.0477909 0.0163478 0.529528 -0.0241057 0.209601 0.124052 0.10721 0.738101 -0.863616 0.19274 -1.22063 0.12633 -1.4964 1.20932 -0.47459 0.2877 -0.28712 -18.0804 0.0570658 -6.39878 0.146154 -4.07434 0.96619 0.157247 0.381451 0.0513176 0.404094 0.0557052 0.166437 17.3584 -0.519136 6.50434 -0.148968 2.68361 -0.156444 2.64786 -23.6076 18.244 -6.74624 6.25434 25.7782 5.96583 -1.48867 -38.3497 20.5912 -12.3999 7.16875 4.80705 6.96549 -3.87926 10.9436 74.2282 0.00483741 0.0131926 -0.0182157 -0.0414888 0.241366 -0.104026 0.0788676 0.0180988 0.0331005 0.0465059 0.0170301 0.551562 -0.0234425 0.216069 0.120713 0.111625 0.752985 -0.840105 0.199165 -1.18736 0.129957 -1.43297 1.17677 -0.454047 0.280122 -0.274683 -17.4888 0.0555788 -6.1914 0.142334 -3.94343 0.986927 0.153017 0.3868 0.0499373 0.393228 0.0542064 0.167186 17.674 -0.504852 6.59052 -0.144859 2.61138 -0.15213 2.66389 -23.7058 17.7473 -6.80982 6.08408 25.0757 5.80341 -1.53074 -36.9186 20.037 -11.9323 6.97582 4.68052 6.77798 -3.72965 11.0432 74.8103 +19 0.145568 0.138658 0.991946 -0.504775 -0.949743 -0.221265 2.60114 -0.0072947 0.925035 0.00575735 0.56917 6.1075 0.124432 2.25358 0.210165 1.35342 -37.1436 -0.994833 -11.9803 -1.34592 -6.59308 -19.354 1.09915 -6.35671 0.945285 -3.94292 68.8003 -1.91558 23.8663 -2.35666 14.747 34.6809 -0.0313197 12.0853 0.00151117 0.0902269 -0.00960493 4.387 199.133 2.71868 71.1097 0.999187 4.59407 0.996249 26.9163 1044.81 21.886 341.283 7.55018 28.7565 7.01781 108.843 -558.348 19.5449 -185.037 5.84516 16.097 6.58293 -60.801 410.496 1702.63 0.145985 0.145634 0.95518 -0.481208 -0.941559 -0.210162 2.56866 -0.00698049 0.912646 0.00573102 0.56143 6.17222 0.121106 2.26925 0.204555 1.36295 -35.9423 -0.965746 -11.5907 -1.307 -6.37518 -18.6342 1.07044 -6.11865 0.921308 -3.7962 67.5513 -1.86183 23.4253 -2.29044 14.471 34.0723 -0.0294546 11.8683 0.0018068 0.088912 -0.00900214 4.30498 198.675 2.64599 70.8287 0.972419 4.47141 0.969557 26.7354 1012.67 21.2514 330.756 7.3311 27.9295 6.81382 105.466 -539.362 19.0368 -178.723 5.6941 15.6934 6.41197 -58.711 402.257 1673.98 0.0104623 0.00764277 0.0784149 -0.114537 0.0555606 -0.0493988 0.187692 0.00762444 0.0422388 0.0602267 0.0189686 0.327742 0.319812 0.160046 0.498381 0.105434 -3.13678 0.0747404 -1.09132 -0.0835451 -0.612268 -4.35026 1.10892 -0.962883 0.40254 -0.359146 -3.71922 -1.69599 -1.14932 -0.865804 -0.787738 2.51475 0.0724416 0.659489 0.0103545 0.543249 -0.00748186 0.0875619 10.3988 6.72327 4.53619 2.28329 10.476 2.29544 2.24843 94.2283 -1.1835 32.3451 -0.197042 1.94805 -0.156612 11.391 -124.023 20.0333 -32.2476 10.2725 6.87464 9.12022 -4.19292 29.9183 109.429 0.0104333 0.00804649 0.075653 -0.110803 0.0530345 -0.0477006 0.184814 0.00742538 0.04185 0.0585741 0.0189178 0.331589 0.310954 0.159928 0.484574 0.105112 -3.03802 0.0727854 -1.05712 -0.0811253 -0.592884 -4.21902 1.07844 -0.932603 0.391576 -0.346971 -3.58295 -1.64885 -1.10637 -0.841715 -0.759231 2.46576 0.070543 0.648175 0.0101058 0.528341 -0.00723437 0.0874981 10.3822 6.53706 4.50119 2.22005 10.1858 2.23186 2.21647 91.3791 -1.15304 31.3693 -0.19237 1.89196 -0.153046 11.0487 -120.382 19.4828 -31.2853 9.98942 6.68777 8.8691 -4.0534 29.2735 107.421 0.467941 -0.535825 1.26943 2.00738 1.17602 -0.938793 8.47655 0.528625 2.78706 0.338147 1.71027 -23.2331 -0.195722 -7.63396 -0.239802 -4.66429 -45.0538 4.07236 -15.5565 2.79008 -8.57757 77.0603 4.42601 27.5415 5.15168 17.5187 -85.1783 -5.28948 -26.9971 -3.13335 -16.0345 115.339 4.97547 38.1107 1.68493 3.20783 1.66515 12.4887 -753.132 -4.30353 -248.71 -1.35936 -5.31095 -1.42029 -81.3513 1197.94 -65.1945 409.172 -21.1449 -45.1013 -21.5719 142.939 2220.36 92.8343 776.548 33.8739 107.673 34.5485 283.502 1395.55 2022.47 0.450925 -0.5313 1.24308 1.94361 1.16081 -0.917623 8.20669 0.514023 2.69815 0.328782 1.6558 -22.817 -0.190451 -7.49831 -0.233377 -4.58072 -43.9713 3.95868 -15.1811 2.71235 -8.37389 74.7848 4.30342 26.7322 5.00908 17.0059 -83.4633 -5.14692 -26.4639 -3.04901 -15.7193 111.841 4.8381 36.954 1.63843 3.11904 1.61918 12.1089 -737.281 -4.1876 -243.491 -1.32276 -5.16858 -1.38204 -79.6547 1167.86 -63.3703 398.877 -20.5523 -43.8425 -20.968 139.33 2156.45 90.2662 754.248 32.9375 104.696 33.594 275.393 1354.29 1949.33 0.0068127 0.0174532 -0.0231603 -0.107589 0.561186 -0.252673 0.117993 0.0124955 0.0385393 0.0278662 0.023689 0.777742 0.0778351 0.276503 0.1589 0.183118 1.03377 -0.0808209 0.49578 -0.0832704 0.395478 -3.88195 -0.0568093 -1.30643 0.249175 -0.910395 -38.5104 0.305908 -12.4364 0.244471 -7.54257 1.49546 0.104614 0.492122 0.0341308 0.234272 0.0332966 0.160502 25.3594 1.67302 8.82702 0.544026 3.42405 0.558316 3.20359 -33.9617 1.72718 -14.6146 0.53955 1.77004 0.685078 -7.0176 -105.408 -1.28876 -35.4803 -0.286563 4.27344 -0.441156 -11.9232 16.7474 110.615 0.00762212 0.0195374 -0.0251136 -0.102456 0.541603 -0.244296 0.123066 0.0121554 0.0402562 0.0271236 0.0247132 0.811403 0.0756954 0.287268 0.154586 0.18913 1.06151 -0.0784612 0.500921 -0.0807928 0.395935 -3.73561 -0.0549525 -1.25718 0.242577 -0.877187 -37.3072 0.297589 -12.0461 0.237968 -7.3059 1.52375 0.101766 0.50176 0.0332018 0.228028 0.0323903 0.163835 25.8438 1.62703 8.97861 0.529071 3.3311 0.542969 3.24722 -34.2459 1.6767 -14.6198 0.523668 1.71729 0.665245 -6.96106 -101.788 -1.24796 -34.262 -0.276758 4.16056 -0.427226 -11.5128 16.8661 111.407 0.132815 0.11829 0.848418 -0.377315 -0.144679 -0.507731 2.26989 0.00544805 0.774357 0.0386109 0.454717 5.16827 0.0734134 1.98872 0.172573 1.22373 -35.2464 -0.668599 -11.8516 -0.368265 -6.91392 -13.5757 0.704465 -4.52671 0.35961 -3.00359 10.4193 -1.51467 3.89157 -0.805054 2.26083 29.0076 0.0505224 9.82528 0.0112756 0.348349 0.0154537 3.38024 167.911 1.58843 61.7249 0.557307 3.76703 0.57795 24.3932 1099.47 15.62 369.351 4.83638 9.6887 4.92298 125.06 -367.167 10.8779 -122.527 4.52907 5.17947 3.86179 -40.9483 329.262 1434.64 0.131541 0.121056 0.819328 -0.361925 -0.150575 -0.490557 2.22775 0.00530719 0.759836 0.0375924 0.446299 5.15608 0.0714098 1.9774 0.167939 1.21615 -34.1582 -0.649683 -11.4858 -0.357488 -6.69961 -13.1122 0.686495 -4.37208 0.350714 -2.90283 10.4826 -1.47193 3.90143 -0.781833 2.26912 28.383 0.0492095 9.61287 0.0109909 0.339139 0.0150544 3.30661 166.099 1.54507 60.9637 0.542096 3.66585 0.562174 24.0352 1066.78 15.1795 358.37 4.69969 9.40884 4.78397 121.343 -355.448 10.604 -118.616 4.41335 5.0549 3.76414 -39.6406 321.684 1404.65 0.175988 -0.060937 0.892144 0.0362266 -1.24961 -0.115389 3.1325 0.618363 1.04755 0.27269 0.563401 -2.60792 -0.152203 -1.1185 0.00944662 -0.738642 -33.3282 1.94972 -12.2644 -0.322011 -7.8796 1.38066 -7.5563 1.72843 -0.0233681 2.25075 89.5757 -3.80123 30.2414 -1.14812 18.577 41.786 5.5446 13.9808 2.0954 2.47056 1.95236 4.69956 -84.1555 -3.29445 -33.4399 -1.2232 0.182784 -1.19622 -14.7418 934.086 -32.9911 333.59 -9.20715 8.66213 -9.78169 125.856 39.1582 -142.21 36.9494 -53.9719 -0.280587 -49.5381 28.2348 495.376 1253.09 0.171943 -0.0573443 0.865968 0.0369063 -1.21846 -0.111323 3.05345 0.601396 1.02112 0.265221 0.549348 -2.49488 -0.148004 -1.07396 0.00921818 -0.710029 -32.3814 1.89649 -11.917 -0.3129 -7.65671 1.37428 -7.3484 1.69148 -0.0223433 2.19528 87.2286 -3.69673 29.4486 -1.11641 18.0895 40.7003 5.39247 13.6175 2.0379 2.40289 1.89879 4.57747 -80.9505 -3.20356 -32.2231 -1.18947 0.178433 -1.16323 -14.2372 907.84 -32.0911 324.23 -8.9562 8.41919 -9.51506 122.332 38.6765 -138.298 36.1327 -52.4872 -0.265668 -48.1752 27.5255 482.32 1221.93 0.260297 -0.0110516 1.46807 0.964656 0.0520617 -1.41716 4.57008 0.171987 1.49751 0.174691 0.892282 -0.508507 0.091666 -0.0400653 0.127447 -0.0107929 -56.1316 2.60338 -19.4867 1.83917 -11.2175 34.4352 0.818968 10.8666 -0.19721 6.47279 -3.90155 3.12811 -1.52827 2.40413 -1.26652 60.221 1.55928 19.8661 0.530721 1.61111 0.516202 6.49986 -16.8498 1.98481 -2.81433 0.688097 2.75471 0.647292 1.00741 1609.2 -46.4454 552.173 -17.1463 -32.6174 -16.0386 194.979 922.28 16.2055 296.733 4.28429 -1.62217 4.89878 91.7145 705.498 2104.8 0.252154 -0.0134374 1.43066 0.936301 0.0551933 -1.38013 4.43666 0.167304 1.45372 0.169921 0.866164 -0.552921 0.0891645 -0.058406 0.123921 -0.0221851 -54.6557 2.53255 -18.9738 1.78911 -10.9228 33.4625 0.796571 10.5589 -0.192109 6.28942 -3.96234 3.04236 -1.5424 2.33827 -1.26561 58.5049 1.51682 19.2996 0.51627 1.56713 0.502145 6.31428 -17.6543 1.93064 -3.15906 0.669324 2.67849 0.629627 0.839358 1566.45 -45.1814 537.499 -16.6798 -31.7294 -15.6022 189.793 896.58 15.7627 288.456 4.167 -1.58257 4.7648 89.1501 685.64 2043.27 0.0254655 0.00178446 0.172588 -0.0575644 0.204961 -0.20719 0.436225 0.0743533 0.192069 0.0956558 0.076592 0.0747927 0.1579 0.116824 0.265168 -0.0444399 -7.00871 0.189546 -2.01084 0.26888 -1.23433 -2.1714 -0.714288 -0.989144 -0.690289 -0.650751 -14.9288 0.853945 -4.99884 0.957746 -3.12348 5.60714 0.640044 2.27354 0.224026 0.824226 0.235589 1.03939 2.3925 3.39811 2.77537 1.18822 5.7064 1.23622 2.28972 213.429 -3.5419 64.7706 -1.20516 -5.04413 -1.25644 17.4194 -61.4022 -13.7341 -25.491 -3.76367 -13.2362 -4.13574 -11.9108 64.0725 207.323 0.0246821 0.00155119 0.167947 -0.0561195 0.199555 -0.201508 0.423432 0.0722786 0.186502 0.0929863 0.0743283 0.068758 0.153493 0.112246 0.257769 -0.0439947 -6.81674 0.184244 -1.95594 0.26136 -1.20062 -2.11387 -0.694405 -0.962568 -0.671069 -0.633213 -14.5237 0.830121 -4.8632 0.931012 -3.03864 5.44537 0.622184 2.20833 0.217775 0.801224 0.229015 1.00979 2.2408 3.30328 2.66958 1.15506 5.54717 1.20172 2.21636 207.547 -3.44281 62.9881 -1.17143 -4.90302 -1.22129 16.9417 -59.7466 -13.3518 -24.7991 -3.65894 -12.8677 -4.02064 -11.5849 62.2394 201.251 -0.0877931 -0.122829 -0.454335 0.940391 0.0888932 -0.0853473 -1.53715 0.0916468 -0.510685 0.067602 -0.308101 -5.19806 -0.221008 -1.45924 -0.167951 -0.801992 19.2957 1.35706 5.95235 1.29237 3.04758 36.9092 -5.8631 14.0093 -3.95827 9.17265 -6.24226 0.0866812 0.405641 -0.481888 1.22551 -20.0818 0.767603 -6.69778 0.271497 0.54956 0.266735 -2.23554 -163.536 -4.67996 -48.85 -1.61342 -3.56568 -1.50264 -12.5698 -616.121 -30.4779 -195.312 -10.3779 -29.3952 -10.4501 -58.4452 1087.66 -103.678 399.033 -35.1859 -69.1185 -36.7521 158.021 -232.907 -1067.78 -0.0880045 -0.125808 -0.435061 0.908015 0.0968817 -0.0866607 -1.5173 0.0889818 -0.50418 0.0655788 -0.304242 -5.18652 -0.214976 -1.46317 -0.16339 -0.806497 18.6157 1.318 5.73901 1.25492 2.93402 35.7568 -5.7027 13.5765 -3.85027 8.89077 -6.42467 0.0839811 0.274333 -0.468907 1.11867 -19.7209 0.745251 -6.57794 0.263589 0.533039 0.258948 -2.19589 -161.756 -4.55219 -48.4174 -1.56933 -3.46879 -1.46165 -12.5312 -595.892 -29.6018 -188.848 -10.0798 -28.5451 -10.1502 -56.4756 1054.87 -100.849 387.061 -34.2292 -67.2388 -35.7503 153.317 -228.135 -1047.99 0.00032494 0.000536185 0.000695277 -0.00619848 0.000815314 0.00562488 0.00595048 0.0249751 0.00378824 0.0558267 0.00227221 0.0240578 0.0933564 0.0161006 0.238917 0.01382 -0.025412 -0.136049 -0.00481102 -0.288866 0.0105872 -0.23522 0.00870498 -0.0501777 0.345947 0.0146151 -0.0544628 2.33965 -0.0565781 0.165555 -0.0413634 0.0801022 0.221995 0.0427869 0.078975 0.496286 0.0829135 0.026552 0.786175 2.00548 0.435835 0.678072 5.13276 0.707582 0.261961 0.710731 2.56374 0.16868 0.775356 5.4434 0.70051 -0.000232406 -6.70978 0.137903 -1.7026 0.561878 6.56367 0.238878 -0.168046 0.953789 4.72678 0.000354754 0.000615143 0.000593795 -0.00594392 0.000639654 0.00551278 0.00613074 0.0242848 0.00379901 0.0542845 0.00227934 0.0254071 0.0907746 0.0163282 0.232312 0.0138425 -0.0231595 -0.132282 -0.00415664 -0.280868 0.010617 -0.227131 0.00848395 -0.0482599 0.336394 0.014533 -0.047587 2.27495 -0.0532169 0.160992 -0.0391362 0.0809514 0.215859 0.0426303 0.0767921 0.482575 0.0806216 0.0261634 0.807711 1.95002 0.438236 0.659319 4.99086 0.688013 0.259552 0.661879 2.49276 0.154193 0.753884 5.29269 0.681109 -0.00356024 -6.49407 0.134465 -1.64542 0.546464 6.38244 0.232397 -0.160004 0.954645 4.75518 -0.270133 0.0894862 -1.25797 -1.1028 -0.735798 1.39601 -4.77233 -0.110847 -1.40054 -0.14622 -0.845688 3.81863 -0.0847499 1.62817 0.076817 1.16789 51.8386 -1.01278 16.9839 -1.59448 9.3281 -42.2312 0.695208 -13.423 0.118027 -7.91845 48.934 -0.803397 17.0074 -0.328072 10.9577 -63.3389 -1.08833 -19.4861 -0.318922 -1.45381 -0.285763 -5.41051 120.765 -1.75266 47.7396 -0.605405 1.65477 -0.586286 21.0797 -1600.79 17.4809 -528.238 5.63464 29.0353 6.06273 -172.742 -1214 -0.0560501 -394.515 -0.621195 -8.07408 1.27735 -122.815 -747.55 -1791.94 -0.259976 0.0933397 -1.22935 -1.06646 -0.725429 1.36085 -4.61645 -0.107657 -1.35378 -0.141991 -0.817402 3.84558 -0.0823252 1.62744 0.0748348 1.16224 50.5307 -0.98392 16.5563 -1.54941 9.09589 -40.9505 0.679629 -13.0135 0.117597 -7.67596 47.9103 -0.778924 16.6475 -0.317376 10.7211 -61.3747 -1.05712 -18.8759 -0.309717 -1.41196 -0.277458 -5.23677 120.202 -1.70249 47.3472 -0.588114 1.61198 -0.569516 20.8075 -1559.08 16.9802 -514.488 5.4732 28.2125 5.88929 -168.254 -1178.24 0.0159898 -382.866 -0.577997 -7.79601 1.26743 -119.164 -724.987 -1731.89 -0.00129748 -0.00407808 0.0221496 0.0430243 -0.383872 0.182365 -0.0239478 -0.0134995 -0.00992657 -0.0163939 -0.00665593 -0.179404 0.168441 -0.0670999 0.148475 -0.0365609 -0.979927 0.189355 -0.350299 0.432021 -0.216007 1.63827 -1.19303 0.569528 -0.505388 0.3734 25.6713 -1.35498 8.45678 -0.972244 5.18923 -0.316127 -0.116725 -0.122485 -0.051305 -0.141786 -0.052502 -0.0534445 -5.70594 3.50807 -2.05501 1.12661 3.09185 1.17111 -0.788 32.2831 -4.06143 11.3029 -0.99451 -9.38171 -1.22899 4.15619 46.9377 -22.3356 16.1559 -9.11115 -9.33421 -8.79136 5.71909 -3.6678 -24.3894 -0.00163082 -0.004859 0.0224727 0.0410059 -0.371754 0.176754 -0.0264613 -0.0131392 -0.0107212 -0.0159574 -0.00712151 -0.193049 0.163737 -0.0714541 0.144324 -0.0392819 -0.973218 0.18393 -0.34745 0.419861 -0.214181 1.57697 -1.16032 0.548381 -0.491662 0.359725 24.9089 -1.31734 8.20539 -0.945266 5.03516 -0.3347 -0.113609 -0.128294 -0.0499269 -0.13801 -0.0510906 -0.0550937 -5.93552 3.4101 -2.12747 1.09515 3.00542 1.13841 -0.809411 31.8347 -3.94498 11.1393 -0.965729 -9.11761 -1.19371 4.09155 45.331 -21.7235 15.605 -8.86121 -9.08092 -8.55015 5.52534 -3.80132 -25.0914 -0.151152 -0.0817187 -0.924188 -0.0601819 -0.249357 0.914928 -2.49489 -0.0191852 -0.783644 -0.0874216 -0.456368 -3.48731 -0.0553107 -1.05137 -0.256304 -0.500382 40.9266 0.295468 13.6367 0.0237754 7.99294 -2.1573 -0.457697 -1.02846 -0.614801 -0.576032 17.5828 0.125631 6.2089 -0.120059 4.12772 -30.9119 -0.161047 -9.91116 -0.0495473 -0.749458 -0.0506194 -3.04045 -112.08 -1.19243 -34.9792 -0.408049 -5.54542 -0.421816 -10.0615 -1358.77 -7.67675 -452.971 -2.24421 -2.1985 -2.16949 -151.062 -58.2746 -8.5364 -25.0258 -3.29525 -11.3726 -3.12197 -12.0281 -340.519 -1386.8 -0.146215 -0.0774594 -0.900796 -0.0568358 -0.245773 0.890875 -2.41977 -0.018655 -0.759923 -0.0849963 -0.442511 -3.34812 -0.0537813 -1.00803 -0.249194 -0.477956 39.8448 0.287442 13.2763 0.0232894 7.78192 -2.0674 -0.444654 -0.989945 -0.59743 -0.553996 17.2139 0.122338 6.07643 -0.11638 4.03727 -30.0075 -0.156598 -9.62049 -0.0481779 -0.728671 -0.0492201 -2.95081 -108.066 -1.15946 -33.7069 -0.396767 -5.39158 -0.410154 -9.68137 -1322.35 -7.46779 -440.829 -2.18323 -2.14167 -2.11055 -147.014 -56.119 -8.29341 -24.1525 -3.20183 -11.0515 -3.03339 -11.6351 -330.701 -1345.65 0.0416422 0.0298454 0.365306 0.27933 -0.397443 -0.384009 0.748352 0.118131 0.273382 0.0029931 0.161191 1.24964 0.750472 0.468395 0.213657 0.307838 -13.8823 2.11183 -4.46612 0.555575 -3.01301 10.6679 0.820717 3.73553 1.79498 2.34536 27.1185 1.56 9.35944 -1.32883 5.72674 10.1129 1.07529 3.59625 0.300602 0.0424987 0.312881 1.34676 39.5812 15.9267 14.2963 5.418 4.54365 5.39545 5.49673 395.419 -39.2023 129.337 -14.6607 -9.60107 -14.0604 41.1626 305.818 17.464 105.737 12.8448 35.6111 8.91443 37.6598 121.557 436.971 0.039848 0.027505 0.356583 0.270255 -0.384033 -0.374154 0.721882 0.114855 0.263882 0.00288368 0.155557 1.18298 0.729738 0.444739 0.207731 0.292894 -13.5251 2.05339 -4.35159 0.54006 -2.93529 10.3474 0.797615 3.62364 1.74512 2.27523 26.2867 1.51694 9.07332 -1.29229 5.55198 9.78138 1.04547 3.47937 0.292258 0.0410839 0.304195 1.30362 37.8067 15.4866 13.6742 5.26831 4.41764 5.24639 5.2691 384.997 -38.1173 125.934 -14.2551 -9.33264 -13.6713 40.0833 296.88 16.9734 102.651 12.4873 34.6221 8.66543 36.5633 117.729 422.295 -0.40159 0.29525 -1.647 -1.98549 -0.525766 1.55367 -7.03051 -0.184943 -2.26149 -0.237986 -1.39311 12.5137 -0.00431788 4.57152 0.0875396 2.85468 67.1271 -2.06133 22.0323 -2.4169 12.3352 -81.4774 -1.14228 -25.281 -2.16467 -16.0443 34.5205 -1.38744 14.6132 -0.432857 9.98128 -92.4578 -1.78794 -30.1426 -0.463828 -2.3361 -0.554266 -9.56742 395.724 -0.0900701 140.463 -0.0336581 1.96621 -0.0186176 52.5426 -2050.08 36.7281 -676.963 14.8528 43.8173 12.6929 -221.346 -2509.55 -37.3118 -802.09 -6.04956 -55.9592 -7.61233 -241.041 -1081.24 -2137.91 -0.386463 0.295965 -1.60923 -1.92054 -0.524954 1.51399 -6.7987 -0.17954 -2.18649 -0.230994 -1.34701 12.3506 -0.00419483 4.50603 0.0852462 2.81232 65.4087 -2.00172 21.4694 -2.3472 12.023 -78.9934 -1.10699 -24.5052 -2.10101 -15.5529 34.003 -1.34778 14.355 -0.419474 9.7929 -89.5544 -1.73585 -29.1935 -0.450187 -2.26775 -0.538057 -9.26435 388.548 -0.0875032 137.833 -0.0326999 1.91444 -0.018083 51.5071 -1995.79 35.6626 -659.048 14.4234 42.5507 12.325 -215.498 -2434.9 -36.1957 -778.163 -5.85481 -54.3267 -7.37477 -233.796 -1048.13 -2062.84 -0.00608416 -0.0103225 -0.0131345 0.11115 0.00634624 -0.106395 -0.105657 0.0187565 -0.0387528 0.0150945 -0.0208893 -0.465115 0.136545 -0.16098 0.170115 -0.0813253 0.537365 0.00269766 0.162265 0.378476 0.0551169 3.7959 0.594929 1.52294 0.436697 0.948985 -0.511921 -1.16129 -0.291706 -0.996604 -0.181433 -1.35041 0.158064 -0.480428 0.0524239 0.126615 0.0529602 -0.181027 -15.2784 2.94838 -5.22409 0.979286 3.67177 1.01953 -1.82836 -16.8572 -0.0741211 -5.26551 0.0526795 -8.03569 0.00847911 -1.51589 97.4306 10.5068 36.97 3.34566 7.78917 3.436 15.2128 -15.2714 -83.8276 -0.00660156 -0.0117886 -0.0110692 0.106754 0.00909326 -0.10454 -0.108554 0.0182445 -0.0396285 0.0146751 -0.0214897 -0.490224 0.132835 -0.16921 0.165482 -0.0867093 0.486641 0.00251221 0.145794 0.368026 0.0463145 3.66933 0.578576 1.47371 0.424637 0.918441 -0.603489 -1.12988 -0.319027 -0.969743 -0.197774 -1.36245 0.153749 -0.483668 0.0509925 0.123096 0.0515138 -0.181573 -15.6791 2.86826 -5.35456 0.952673 3.57176 0.991823 -1.8698 -15.6354 -0.069736 -4.86741 0.0520551 -7.81383 0.0090292 -1.3894 94.3841 10.2181 35.8318 3.25361 7.57422 3.34159 14.7544 -15.2682 -84.2444 +20 0.0349016 0.0592941 0.0668376 -0.633127 0.0583602 0.583111 0.637069 0.062569 0.193933 0.0354849 0.102981 2.66911 0.192271 0.817735 0.0840771 0.438868 -2.42724 -0.574947 -0.606167 -0.202463 -0.161002 -24.3073 -0.130376 -8.23562 0.495085 -4.93503 -3.90667 2.7466 -0.780235 1.20826 -0.373692 8.55302 0.563075 2.69039 0.194439 0.324404 0.183075 0.78764 87.6329 4.16646 27.6698 1.42626 1.84041 1.39659 8.17352 67.5654 10.9939 18.7476 3.66827 4.02112 4.30543 3.75567 -701.561 -4.56053 -237.354 -1.96197 6.87991 -1.95534 -81.3403 101.585 515.442 0.0379859 0.0675171 0.0564249 -0.606858 0.040293 0.571577 0.655371 0.0609451 0.200576 0.0346265 0.107413 2.80838 0.187064 0.866237 0.0819312 0.469554 -2.19945 -0.557591 -0.535589 -0.195258 -0.123766 -23.467 -0.12529 -7.95116 0.48335 -4.76423 -3.20564 2.67159 -0.559996 1.17598 -0.243761 8.63511 0.548447 2.72249 0.18938 0.316523 0.17833 0.801553 89.813 4.0536 28.441 1.38764 1.79339 1.35878 8.46093 62.6827 10.6626 17.2195 3.55727 3.87978 4.17721 3.31203 -678.933 -4.40599 -229.702 -1.89844 6.72719 -1.89157 -78.7194 101.602 517.953 0.172616 0.022384 0.98773 0.448976 0.573252 -1.20887 3.07468 -0.187328 1.17609 -0.0618021 0.721949 0.926528 0.154638 0.553793 0.136775 0.447679 -39.5995 -1.6592 -13.2284 -0.419252 -7.55381 17.0622 1.92116 4.97469 1.47045 2.58828 -38.5829 -0.223035 -12.7331 -0.210604 -7.47589 41.098 -1.59686 15.0862 -0.5718 -0.446491 -0.573002 5.95871 29.054 3.25836 14.8386 1.05876 2.8848 1.06467 8.27293 1190.45 37.2251 397.632 11.686 11.8666 11.6664 133.172 486.523 40.6569 149.291 6.92825 31.0175 11.2099 40.768 488.37 1430 0.167265 0.0204356 0.961602 0.435323 0.559478 -1.17605 2.98439 -0.182159 1.14179 -0.0601264 0.700902 0.872937 0.150323 0.529115 0.13295 0.429653 -38.5267 -1.61344 -12.87 -0.407846 -7.34949 16.5661 1.8673 4.82901 1.42924 2.51172 -37.5843 -0.217087 -12.4039 -0.204928 -7.28291 39.9134 -1.55281 14.6528 -0.556024 -0.434449 -0.557196 5.78835 27.662 3.16744 14.2312 1.02921 2.80413 1.03496 7.97794 1157.94 36.1977 386.774 11.3636 11.5419 11.3445 129.535 472.595 39.5183 145.004 6.73215 30.1491 10.895 39.5873 474.426 1388.12 0.0113525 0.00930744 0.0861285 -0.154253 0.0527571 -0.0380875 0.209505 0.124451 0.0682017 0.130322 0.0249779 0.420773 0.18629 0.144131 0.208073 0.065383 -3.03887 -0.382729 -1.08046 -0.403506 -0.640709 -5.91309 -2.15376 -1.94438 -1.72402 -1.18226 -3.75382 -0.337242 -1.1911 -0.310889 -0.728886 2.86825 1.13423 0.9416 0.361094 1.18656 0.382804 0.304329 13.8247 4.02105 4.69271 1.30857 4.49211 1.35986 1.61801 80.6421 7.24675 28.0979 2.56069 7.43889 2.54913 10.178 -170.294 -41.9832 -56.313 -14.2301 -33.7939 -14.0195 -18.5243 34.811 133.789 0.0117784 0.0108021 0.0823426 -0.148486 0.0483933 -0.0362781 0.210467 0.121086 0.0685694 0.12679 0.025647 0.44702 0.181219 0.152782 0.202416 0.0711671 -2.93051 -0.371844 -1.04248 -0.392221 -0.617965 -5.72182 -2.09467 -1.88131 -1.67663 -1.14397 -3.54587 -0.327731 -1.12336 -0.302205 -0.687801 2.85062 1.10356 0.936139 0.351331 1.1544 0.372452 0.302783 14.2615 3.91159 4.83617 1.27294 4.36998 1.32284 1.66447 77.9911 7.04118 27.1807 2.48812 7.23103 2.47692 9.84981 -165.072 -40.8316 -54.5841 -13.8397 -32.865 -13.6349 -17.9543 34.4116 133.248 -0.133608 -0.149122 -0.875178 0.730678 1.08958 -0.0854616 -2.24056 0.0297591 -0.722106 0.0236456 -0.433549 -6.46818 -0.0370776 -1.93849 -0.08631 -1.12925 37.9231 0.750006 12.9005 0.575046 7.68061 26.455 -0.707364 9.10318 -0.560273 6.09194 -75.068 -1.60022 -25.3149 -0.274263 -14.9402 -28.1016 0.243366 -9.16504 0.079461 0.168129 0.082393 -2.91628 -209.072 -0.805327 -65.0434 -0.277485 -1.94172 -0.246566 -18.5136 -1233.83 -17.2318 -417.365 -6.53573 -13.8018 -5.736 -143.324 719.171 -11.0581 245.701 -4.23539 -8.48482 -3.80924 85.8729 -313.078 -1489.08 -0.132129 -0.150683 -0.845309 0.705737 1.06861 -0.0862206 -2.19718 0.0289283 -0.708339 0.022936 -0.425303 -6.41168 -0.0360704 -1.9257 -0.0840821 -1.12257 36.7528 0.729033 12.5031 0.558787 7.44366 25.6386 -0.688497 8.82287 -0.545429 5.90602 -73.3099 -1.55635 -24.7214 -0.267229 -14.5915 -27.4804 0.236571 -8.96362 0.0772423 0.163012 0.0800942 -2.85301 -205.924 -0.783449 -64.1232 -0.269941 -1.89144 -0.23988 -18.2949 -1197.1 -16.7502 -404.952 -6.35327 -13.4124 -5.57573 -139.069 697.762 -10.7647 238.394 -4.12279 -8.26183 -3.70809 83.3242 -305.727 -1456.51 -0.00956844 -0.00698421 -0.0838951 -0.065793 0.0895537 0.090166 -0.161602 -0.0781916 -0.0412704 -0.000448477 -0.0058871 -0.293609 0.286522 -0.0911262 0.175558 -0.000841167 3.49849 -2.86049 1.29262 -0.278682 0.875963 -2.36988 8.22007 -1.19602 5.86744 -0.58636 -6.31917 -9.23389 -2.3802 -3.95877 -1.10896 -2.057 -0.665453 -0.578878 -0.233582 -0.00521472 -0.219542 -0.122388 -9.41617 6.17937 -2.99427 2.13699 3.78394 2.13663 -0.907697 -109.268 59.3507 -39.1261 20.305 5.59694 20.4312 -14.7967 -64.1195 148.059 -28.7226 49.9229 105.683 48.7577 -14.3995 -23.3025 -95.8653 -0.0090295 -0.00609201 -0.082268 -0.0634007 0.0859458 0.0880679 -0.154815 -0.0760442 -0.0393529 -0.000431345 -0.00525197 -0.270442 0.278658 -0.083584 0.170751 0.002212 3.41652 -2.78191 1.26185 -0.270954 0.854773 -2.29425 7.99459 -1.15966 5.70649 -0.568131 -6.10501 -8.98028 -2.30127 -3.84997 -1.07032 -1.98054 -0.647177 -0.556312 -0.227167 -0.00503056 -0.213512 -0.116796 -8.83185 6.00977 -2.80336 2.07834 3.68033 2.07799 -0.846471 -106.562 57.7201 -38.1501 19.7472 5.44168 19.8699 -14.4236 -62.1684 143.997 -27.8703 48.5535 102.784 47.4202 -13.9828 -22.4928 -92.1405 0.183389 -0.00443407 1.00471 0.580651 0.683937 -1.27332 3.26092 -0.0117669 1.10706 -0.027041 0.739764 -0.188955 -0.0541947 0.242749 -0.197519 0.36697 -37.5493 0.643553 -13.4709 0.683917 -7.9276 21.8751 1.84985 7.33382 0.182244 4.29608 -48.9884 0.00958507 -16.0861 -0.150051 -9.47008 43.4843 -0.055117 14.6963 -0.0547784 -0.19208 -0.0161388 5.00703 -6.08861 -1.16983 4.56442 -0.378117 -4.26213 -0.369643 5.82998 1052.54 -8.14416 369.409 -3.66356 -9.79999 -3.2155 135.612 618.049 36.6224 206.962 11.1962 5.93183 11.6409 69.5364 515.423 1502.53 0.178438 -0.00409858 0.976916 0.564884 0.66479 -1.23823 3.1721 -0.0114409 1.0769 -0.0262954 0.719597 -0.179154 -0.0527038 0.237618 -0.192089 0.357813 -36.5141 0.625909 -13.0996 0.665155 -7.70906 21.2776 1.79906 7.13348 0.17728 4.17875 -47.6297 0.00932772 -15.6399 -0.14591 -9.20732 42.2965 -0.0535788 14.2948 -0.0532653 -0.186779 -0.0156873 4.87023 -5.82191 -1.13765 4.47218 -0.367714 -4.14495 -0.359473 5.68088 1023.55 -7.9211 359.237 -3.56313 -9.53127 -3.12739 131.878 601.134 35.6167 201.298 10.8888 5.76965 11.3213 67.6331 501.323 1461.61 0.307154 -0.621045 0.280132 2.84965 5.70421 -2.52322 5.34625 0.424632 1.91717 0.469557 1.15505 -27.2356 -0.0558352 -8.70919 -0.175845 -5.29395 -10.9534 2.29489 -3.59751 2.02532 -1.96102 101.567 7.66421 35.1463 5.94659 22.3548 -419.139 0.143097 -137.844 -1.08219 -82.5612 70.2442 3.78714 24.6246 1.25224 4.21449 1.33267 8.99631 -888.794 -1.29867 -288.406 -0.49388 -4.18208 -0.415634 -90.8128 316.333 -43.1953 104.607 -13.9249 -38.1987 -14.4454 34.2554 2718.88 141.526 930.027 46.4763 111.794 48.6609 326.003 821.722 383.018 0.287104 -0.633131 0.298039 2.74859 5.59854 -2.46966 5.09832 0.412878 1.83077 0.456441 1.10289 -27.1241 -0.0545081 -8.68236 -0.171859 -5.27631 -11.1438 2.22969 -3.66329 1.96814 -2.00818 98.3891 7.45432 34.0517 5.7828 21.6633 -409.574 0.128707 -134.706 -1.06045 -80.6836 67.435 3.68235 23.6546 1.21757 4.09685 1.29582 8.651 -878.289 -1.26751 -285.124 -0.48185 -4.08563 -0.405695 -89.8674 317.072 -41.9674 104.892 -13.528 -37.1197 -14.0349 34.378 2637.6 137.652 902.284 45.204 108.717 47.3289 316.318 791.495 324.241 -0.248118 0.0319538 -1.326 -0.94173 -0.421089 1.43833 -4.24341 -0.169758 -1.29004 -0.101365 -0.792064 1.43785 0.0505381 0.799134 0.03308 0.523897 53.8901 -3.14467 18.404 -1.81953 10.7131 -35.4501 0.787522 -12.0217 0.331794 -7.46926 30.8387 0.250026 10.2574 0.295664 6.5032 -54.5144 -1.48167 -17.1491 -0.493608 -0.910928 -0.498385 -4.98727 47.0833 1.09732 22.5883 0.472704 0.724382 0.435023 12.2488 -1641.49 61.4824 -557.901 20.5533 33.7496 20.4758 -192.488 -1001.75 10.416 -338.149 7.74811 2.56886 4.61483 -115.593 -622.766 -1854.49 -0.238908 0.0368099 -1.29443 -0.91043 -0.419068 1.40127 -4.10543 -0.164994 -1.24747 -0.0984919 -0.76598 1.52141 0.049204 0.818155 0.0322537 0.534162 52.4971 -3.05649 17.9278 -1.76814 10.4368 -34.3664 0.766816 -11.6546 0.323588 -7.24176 30.3325 0.243257 10.0897 0.288064 6.39322 -52.8257 -1.4401 -16.6143 -0.479759 -0.885131 -0.484398 -4.82907 48.4312 1.06834 22.8472 0.460088 0.706251 0.423448 12.2047 -1597.94 59.7579 -543.092 19.9766 32.7953 19.9015 -187.375 -972.026 10.1492 -328.12 7.53992 2.51696 4.49411 -112.168 -603.954 -1793.68 0.000202647 0.000580815 -0.00286873 -0.00615071 0.0511238 -0.0236709 0.0037438 -0.010578 -0.00240264 -0.0364797 -0.011456 0.025546 0.196793 0.0217898 0.114089 0.0083931 0.123624 0.3221 0.0735117 0.824234 0.151973 -0.240661 -2.05608 -0.0633153 -0.982931 -0.13492 -3.48241 -0.6897 -1.94182 -0.92479 -1.46556 0.0497537 -0.0918217 -0.0150817 -0.0408033 -0.316817 -0.0405883 -0.0263807 0.813663 4.10996 0.548677 1.37553 2.38282 1.34441 0.36417 -3.9665 -6.87504 -2.01169 -2.03826 -17.579 -1.9401 -1.14312 -7.08459 -40.4904 -2.04835 -14.7979 -19.3774 -15.1902 -0.457849 0.581911 3.65783 0.000247557 0.000686147 -0.00291249 -0.00586401 0.0494936 -0.0229379 0.0040784 -0.0102799 -0.00218766 -0.0354557 -0.0110448 0.0273699 0.191285 0.0220282 0.110897 0.00866892 0.122807 0.3131 0.0723367 0.801175 0.148251 -0.231672 -1.99843 -0.060774 -0.95535 -0.130668 -3.37811 -0.67038 -1.88517 -0.898882 -1.42315 0.052178 -0.0892341 -0.0133763 -0.0396548 -0.307923 -0.0394457 -0.0252072 0.843905 3.99493 0.551034 1.33703 2.31615 1.30678 0.35991 -3.91179 -6.68293 -1.97419 -1.98132 -17.0872 -1.88591 -1.11741 -6.84197 -39.3551 -1.97588 -14.3829 -18.8336 -14.7643 -0.439746 0.598781 3.74704 0.220451 -0.0427658 1.13027 0.827128 0.726883 -1.37639 3.91543 -0.0591514 1.38694 0.0755801 0.840508 -1.85476 0.018477 -0.37372 0.14474 -0.207999 -42.6014 -1.14139 -14.0449 0.086848 -7.68576 31.4812 0.816761 9.54088 1.77321 5.43119 -51.0291 0.522403 -17.0282 0.372731 -10.3556 52.183 -0.503653 18.1512 -0.177852 0.76046 -0.178166 6.51386 -59.9519 0.394899 -14.7441 0.134062 3.07769 0.125121 -1.50407 1204.02 22.5725 399.649 7.47215 0.534387 7.18473 131.432 898.913 19.2857 281.959 2.99158 36.8076 5.32406 82.2505 618.274 1658.96 0.213693 -0.04318 1.10041 0.802836 0.709386 -1.33906 3.80127 -0.0575228 1.34661 0.0734597 0.81607 -1.83777 0.0179625 -0.374841 0.140683 -0.209139 -41.4495 -1.10989 -13.6653 0.0843033 -7.47868 30.5836 0.793835 9.26797 1.72389 5.27549 -49.7092 0.507816 -16.5878 0.362155 -10.0876 50.6875 -0.489789 17.6317 -0.172956 0.739161 -0.17326 6.32782 -59.0307 0.383903 -14.5825 0.130329 2.99141 0.121636 -1.54483 1171.22 21.9495 388.763 7.26595 0.522295 6.98646 127.853 873.538 18.7459 273.989 2.90668 35.7843 5.17466 79.9178 600.71 1610.37 0.00319751 0.00892746 -0.0127452 -0.0323987 0.183241 -0.0781893 0.0587766 0.0673542 0.0292641 0.101895 0.0351509 0.386266 -0.00164649 0.136423 0.151476 0.106825 0.536135 -0.88246 0.13926 -0.952811 -0.0262953 -1.23229 1.70564 -0.414488 1.70164 -0.208868 -12.1145 0.132207 -3.6766 0.131421 -2.13107 0.790244 0.597821 0.349804 0.196674 0.904363 0.218668 0.172172 12.2704 -0.0320784 4.25468 0.0156436 3.17958 0.0384601 1.54071 -16.6683 18.124 -4.75189 5.76014 19.5673 5.76064 -1.0347 -35.3433 32.3141 -11.9218 11.3928 32.3257 12.219 -4.11217 9.38676 57.0564 0.00358677 0.00981118 -0.0135026 -0.0304668 0.176378 -0.0753976 0.06138 0.06551 0.0298756 0.0991043 0.0350458 0.399273 -0.00158707 0.140568 0.147306 0.108635 0.544135 -0.857874 0.143051 -0.926258 -0.0208943 -1.17832 1.65906 -0.396279 1.65502 -0.198946 -11.7197 0.128942 -3.55492 0.128068 -2.06009 0.805827 0.581452 0.352709 0.191293 0.879597 0.212681 0.17167 12.4274 -0.0309003 4.30292 0.0153037 3.09205 0.0374898 1.55371 -16.6768 17.6191 -4.77765 5.59964 19.022 5.6001 -1.05893 -33.984 31.4316 -11.4626 11.0819 31.44 11.8851 -3.95374 9.4586 57.3351 -0.112275 -0.145322 -0.679568 0.943434 1.00082 -0.328401 -1.94166 0.16385 -0.748822 0.1767 -0.524176 -6.1085 -0.25479 -1.75086 -0.261871 -0.925082 29.6875 1.50767 9.71896 1.23742 5.51389 36.0546 -5.39361 13.4113 -3.92998 9.63918 -67.1276 -2.43099 -21.2655 -0.612503 -12.4006 -25.1069 1.36975 -9.27226 0.499253 1.46904 0.488256 -3.72159 -191.472 -5.36837 -57.91 -1.79184 -5.52167 -1.74464 -15.3309 -973.95 -35.4694 -321.501 -12.1977 -29.2715 -11.6032 -105.157 1034.25 -92.3924 372.763 -29.8234 -67.7954 -31.2594 144.03 -288.355 -1299.48 -0.111191 -0.146219 -0.655469 0.912646 0.980907 -0.322223 -1.90519 0.159206 -0.733901 0.171675 -0.513185 -6.04147 -0.247795 -1.7365 -0.254689 -0.91999 28.7479 1.46485 9.41042 1.20222 5.33734 34.9646 -5.24625 13.0089 -3.82249 9.35282 -65.5253 -2.36368 -20.7625 -0.595881 -12.109 -24.5594 1.33091 -9.06516 0.485087 1.42723 0.474396 -3.63536 -188.29 -5.22097 -57.0147 -1.74261 -5.37019 -1.69675 -15.1436 -944.364 -34.4635 -311.721 -11.8522 -28.4402 -11.2744 -101.949 1003.81 -89.8735 361.831 -29.0134 -65.9445 -30.4085 139.831 -281.633 -1270.95 -0.000559067 -0.000973303 -0.00093036 0.00951961 -0.000215494 -0.00937894 -0.00943889 -0.000256128 -0.00453109 -0.0327167 -0.00185424 -0.0431394 0.110253 -0.0218313 -0.0560403 -0.0148565 0.0397491 0.561558 0.00827617 0.963914 -0.0319141 0.342738 0.755975 0.0247037 1.0908 -0.0183505 0.0115455 1.60429 0.179529 1.01603 0.148561 -0.117822 -0.00212625 -0.0507318 -0.00175501 -0.270463 -0.00268902 -0.0250081 -1.4038 2.36718 -0.627975 0.789943 -1.20379 0.790645 -0.317882 -1.30364 -12.428 -0.324642 -4.15758 -21.3323 -4.02236 -0.0306858 9.27184 13.6903 1.47687 4.92423 19.7345 4.69207 -0.583949 -1.30271 -7.38902 -0.000591174 -0.00106993 -0.000777501 0.00915356 -7.53565e-06 -0.00919148 -0.00957145 -0.000249167 -0.00453727 -0.0318163 -0.00188209 -0.0446013 0.107215 -0.0221136 -0.0544994 -0.0149784 0.0358386 0.54608 0.00710863 0.937347 -0.0315999 0.331422 0.735121 0.0233971 1.06072 -0.018224 0.00412859 1.56008 0.17221 0.988012 0.143038 -0.11782 -0.00206846 -0.0504167 -0.00170692 -0.26302 -0.00261523 -0.0246807 -1.42203 2.30196 -0.629649 0.768177 -1.17069 0.76886 -0.315453 -1.20542 -12.0854 -0.294907 -4.04299 -20.7444 -3.91149 -0.0228948 8.98258 13.3126 1.42488 4.7884 19.1903 4.56265 -0.571647 -1.29363 -7.36644 0.369096 -0.347 1.19143 1.61207 1.20544 -1.19128 6.64269 0.266412 2.14396 0.253904 1.35964 -14.8098 -0.0304665 -4.79712 -0.166375 -2.83431 -45.3073 2.99333 -16.0357 2.43422 -8.56571 61.5692 7.1145 19.5935 4.24264 12.6277 -82.6154 0.413753 -27.4962 -0.391867 -16.283 89.8103 2.48895 29.3864 0.831854 2.42822 0.81659 9.35398 -472.105 -0.771226 -154.445 -0.214506 -3.67744 -0.262533 -49.5473 1290.8 -53.9265 449.923 -17.5709 -43.1214 -18.1994 162.617 1765.03 146.254 572.676 52.7031 88.5752 48.5228 179.107 1079.78 1775.26 0.355305 -0.345904 1.16615 1.55994 1.18584 -1.16255 6.42686 0.258967 2.07387 0.246748 1.31549 -14.581 -0.0297682 -4.72474 -0.161953 -2.79215 -44.2012 2.90976 -15.6419 2.36602 -8.35965 59.7242 6.91565 19.0036 4.12371 12.2489 -80.8026 0.402273 -26.8932 -0.381765 -15.9272 87.0387 2.41943 28.4769 0.808622 2.35986 0.793767 9.06243 -462.892 -0.752964 -151.456 -0.209614 -3.57956 -0.256315 -48.6048 1257.92 -52.4201 438.432 -17.0799 -41.9119 -17.691 158.446 1713.54 142.17 555.933 51.2316 86.0957 47.167 173.845 1047.34 1711.64 0.0143958 0.00864699 0.107868 -0.12594 0.0931635 -0.0885461 0.252105 0.0933241 0.123645 0.16481 0.0600883 0.360672 0.0240898 0.188266 0.19005 0.17462 -4.39324 0.0288057 -1.42244 -0.32875 -0.750169 -5.17682 -1.39421 -2.02272 -1.28292 -0.781106 -6.08291 0.71897 -2.72324 0.694998 -1.6818 3.31578 0.824778 1.45435 0.28474 1.45498 0.322217 0.722373 11.3449 0.506583 5.21635 0.160542 3.99995 0.202827 2.70474 134.139 -0.244693 43.8974 0.0907 7.04155 0.0946809 14.0796 -159.538 -29.5204 -59.5469 -12.2274 -27.0845 -11.207 -24.8928 38.7782 139.013 0.0138721 0.0081225 0.105091 -0.122655 0.0909655 -0.0861747 0.243956 0.0906816 0.119807 0.160145 0.0581822 0.344589 0.0234091 0.180977 0.184675 0.168501 -4.27463 0.0279497 -1.38409 -0.319504 -0.730096 -5.03617 -1.35491 -1.96747 -1.24675 -0.760213 -5.9252 0.698641 -2.65108 0.675324 -1.63718 3.21309 0.801425 1.41024 0.276678 1.4138 0.313095 0.700949 10.9005 0.492268 5.02753 0.156005 3.88681 0.197096 2.61443 130.461 -0.236922 42.6945 0.0884366 6.84346 0.0922925 13.6943 -155.146 -28.6882 -57.9034 -11.8827 -26.3208 -10.891 -24.2028 37.6035 134.632 -0.203908 -0.0798455 -1.30164 -0.354153 0.343518 1.05904 -3.43998 -0.101172 -1.11297 -0.0324806 -0.646807 -3.4288 -0.0840637 -0.891487 0.0329189 -0.407884 55.0897 -1.82366 18.3161 -0.7859 10.5097 -12.1198 0.735861 -3.17904 0.807533 -1.89196 -24.7583 -0.866184 -8.411 -0.426722 -4.73047 -43.552 -0.863607 -14.2472 -0.298419 -0.300422 -0.292228 -4.56015 -110.882 -1.82614 -31.5493 -0.627555 0.688211 -0.600515 -6.82354 -1748.26 36.7666 -582.077 12.444 13.4998 12.1678 -193.337 -311.297 11.5942 -89.2747 4.48147 12.845 3.61739 -20.4058 -490.203 -1848.35 -0.197632 -0.0757606 -1.26825 -0.343032 0.330997 1.03147 -3.34042 -0.0984265 -1.08069 -0.031589 -0.627995 -3.29438 -0.0817743 -0.853471 0.0320528 -0.38848 53.6366 -1.77412 17.833 -0.76439 10.2329 -11.7652 0.716174 -3.08413 0.785899 -1.83538 -23.9713 -0.842644 -8.1443 -0.414998 -4.57888 -42.3183 -0.84017 -13.8432 -0.29032 -0.292184 -0.284297 -4.43058 -106.981 -1.77641 -30.395 -0.610466 0.67012 -0.584157 -6.53851 -1701.72 35.7677 -566.584 12.1059 13.1294 11.8372 -188.192 -302.414 11.2843 -86.7054 4.36155 12.5011 3.52079 -19.8021 -476.467 -1795.3 +21 0.0086937 0.0149103 0.0216096 -0.1594 -0.0422077 0.156098 0.158572 0.043348 0.0456424 0.0476197 0.0251054 0.670237 -0.022736 0.202806 -0.0193975 0.117062 -0.791337 -0.749533 -0.231678 -1.2754 -0.122785 -6.12053 -1.48386 -2.02603 -1.02601 -1.15507 3.11592 -1.03591 1.02082 -1.04733 0.454363 2.12843 0.386397 0.646184 0.12653 0.424632 0.131742 0.172458 21.9956 -0.487525 6.89012 -0.184043 -0.412759 -0.195016 1.99745 22.0916 14.1339 6.77258 5.16772 24.009 4.69426 1.87021 -176.659 -29.1012 -58.8491 -9.56176 -20.4343 -10.0033 -19.675 25.2765 128.707 0.00943615 0.0168918 0.0189337 -0.152865 -0.0450369 0.152896 0.162906 0.0421765 0.0472941 0.0463347 0.026178 0.703421 -0.0220844 0.214459 -0.0188197 0.124219 -0.730467 -0.728484 -0.212213 -1.2398 -0.111437 -5.91047 -1.44254 -1.95624 -0.99722 -1.1148 3.1739 -1.00713 1.04087 -1.01816 0.470854 2.1469 0.375954 0.654162 0.123113 0.413173 0.12818 0.176351 22.5047 -0.473549 7.0725 -0.178784 -0.400451 -0.189455 2.06683 20.7494 13.737 6.34037 5.02272 23.339 4.56241 1.73607 -170.991 -28.2911 -56.9576 -9.29557 -19.8613 -9.72485 -19.0408 25.2635 129.217 0.251661 0.0232916 1.50511 0.843094 -0.258714 -1.34327 4.47749 -0.0704505 1.4373 -0.0052587 0.885339 0.929441 0.0899004 0.215733 -0.169479 0.22071 -60.3672 -0.237397 -20.4318 0.545182 -11.6603 32.0209 -2.76796 11.1194 -0.854848 6.44549 17.2701 1.15797 5.98879 0.523342 3.52377 59.8257 -0.521944 19.5069 -0.291181 0.104959 -0.235817 6.25923 28.7756 1.89776 7.62177 0.709799 -3.55066 0.622342 1.22013 1815.02 10.8208 611.581 3.20246 -5.64047 2.73733 208.322 912.889 -44.8881 314.025 -21.792 -10.5181 -17.1683 111.713 710.774 2046.78 0.242716 0.0180113 1.46778 0.815518 -0.244123 -1.30849 4.33579 -0.0685899 1.39155 -0.00524645 0.857207 0.806287 0.0873149 0.17722 -0.164889 0.195006 -58.7815 -0.2317 -19.8947 0.529289 -11.355 31.0531 -2.69323 10.7841 -0.832644 6.25006 16.5418 1.12503 5.73939 0.508254 3.37591 58.0103 -0.5083 18.9133 -0.283395 0.100857 -0.229577 6.06783 25.9315 1.84319 6.72686 0.689464 -3.4545 0.604439 0.957463 1766.45 10.5385 595.212 3.1196 -5.46854 2.66727 202.743 886.055 -43.6817 304.804 -21.2014 -10.255 -16.7058 108.44 689.669 1982.28 -0.0722035 -0.0445578 -0.63003 -0.547299 0.58441 0.722286 -1.30684 -0.106002 -0.451365 -0.0977067 -0.256197 -1.8996 -0.244416 -0.659825 -0.310452 -0.397015 22.3393 -0.948164 7.40739 -0.521996 5.08385 -21.0155 -2.21256 -6.91323 -3.7636 -4.10375 -42.11 2.95221 -14.5114 0.885614 -8.78652 -17.7769 -0.9895 -6.07074 -0.295767 -0.908266 -0.326163 -2.12077 -61.23 -5.28016 -20.9884 -1.72589 -6.70953 -1.78683 -7.38097 -593.793 13.3539 -197.396 6.79739 7.10364 4.95604 -65.4745 -605.576 -44.6401 -200.307 -12.4093 -74.6888 -14.0174 -65.7385 -215.063 -763.043 -0.06934 -0.0412188 -0.614581 -0.530474 0.564913 0.703513 -1.26307 -0.103073 -0.436343 -0.0950114 -0.247566 -1.80195 -0.237732 -0.626542 -0.301956 -0.376993 21.7606 -0.921755 7.21558 -0.507418 4.95151 -20.4057 -2.15181 -6.71244 -3.66047 -3.98445 -40.8328 2.87203 -14.0727 0.861693 -8.52103 -17.2182 -0.962162 -5.88052 -0.287587 -0.883218 -0.31715 -2.0547 -58.5709 -5.13577 -20.086 -1.67869 -6.52591 -1.73797 -7.06956 -578.138 12.98 -192.193 6.60863 6.90388 4.81758 -63.7492 -588.353 -43.4147 -194.608 -12.0681 -72.6426 -13.6324 -63.8664 -208.526 -738.447 0.12972 0.146642 0.82902 -0.740619 -0.873167 0.0459669 2.17655 -0.0284515 0.747296 -0.0651474 0.478004 6.36774 0.0436055 2.23169 -0.171586 1.44426 -35.9135 -1.15038 -12.0245 -0.950568 -7.09817 -26.8112 1.49248 -9.06957 0.971137 -5.8571 60.2048 0.163318 19.875 -0.528968 12.1939 27.3038 -0.232592 9.28745 -0.0768226 -0.515486 -0.0778304 3.21469 205.901 0.945423 71.0032 0.32381 -3.59925 0.322018 25.2328 1168.34 25.8698 391.039 9.12828 21.8809 8.65998 131.442 -728.82 25.2712 -246.166 8.20814 15.9128 8.42921 -84.2884 304.216 1452.97 0.128565 0.14883 0.79986 -0.714933 -0.859059 0.0481214 2.13675 -0.0276558 0.733438 -0.0632876 0.468896 6.32599 0.0424199 2.21482 -0.166686 1.4313 -34.7864 -1.11833 -11.6472 -0.923912 -6.87481 -25.9764 1.45202 -8.78732 0.945021 -5.67589 58.8872 0.1591 19.4418 -0.513798 11.9272 26.7196 -0.226085 9.08769 -0.0746739 -0.500743 -0.0756548 3.14488 203.098 0.919713 70.0046 0.314999 -3.49638 0.313262 24.8575 1133.15 25.1494 379.262 8.8741 21.2679 8.41887 127.484 -706.99 24.587 -238.794 7.98639 15.486 8.20102 -81.7658 297.236 1422.23 -0.0170809 -0.0153462 -0.127808 0.264955 -0.0726211 0.0372013 -0.293617 -0.0312972 -0.10747 -0.141144 -0.0442869 -0.68132 -0.0384077 -0.261836 -0.53876 -0.0925882 5.30083 0.140308 1.85859 0.436347 1.09155 9.5518 1.52223 3.17652 0.935303 1.77378 5.08895 -0.47739 1.68592 -0.994187 1.14138 -3.75941 -0.266782 -1.33546 -0.0878393 -1.20327 -0.0939241 -0.501393 -22.2506 -0.829048 -8.16831 -0.284658 -11.6259 -0.302342 -3.23559 -165.261 -3.17593 -57.1025 -1.17607 -9.38363 -1.10805 -20.3228 258.506 28.7737 86.1138 10.2349 17.8079 10.0913 28.6739 -42.7133 -187.287 -0.0173101 -0.0166948 -0.122592 0.2562 -0.0677229 0.0352275 -0.291496 -0.0304407 -0.106502 -0.137282 -0.0442676 -0.700791 -0.0373568 -0.267385 -0.524001 -0.0977027 5.11979 0.13629 1.79566 0.424172 1.05437 9.26286 1.48004 3.08039 0.909342 1.7197 4.84644 -0.464629 1.60529 -0.967226 1.08934 -3.70673 -0.259481 -1.31567 -0.0854354 -1.17034 -0.0913532 -0.49327 -22.4631 -0.806364 -8.21879 -0.276869 -11.3074 -0.294069 -3.23851 -159.986 -3.0853 -55.2872 -1.14263 -9.12195 -1.07649 -19.6814 250.927 27.9766 83.5886 9.95144 17.3139 9.81186 27.8327 -41.9705 -184.908 -0.253828 0.00930743 -1.4241 -0.919906 -0.133386 1.39916 -4.51069 -0.17839 -1.45664 -0.195596 -0.841125 0.414421 -0.10928 0.141741 -0.255647 0.2011 53.2356 -2.68959 18.8159 -2.14911 11.1515 -34.6433 -1.137 -10.9726 -0.654305 -6.256 9.59084 -0.626726 3.18873 -0.838812 2.6709 -60.1378 -1.65423 -19.6605 -0.552862 -1.80555 -0.548097 -6.30118 13.548 -2.35537 4.59577 -0.823096 -5.511 -0.769033 1.50966 -1492.36 44.7565 -518.489 15.5857 35.9346 15.4424 -187.246 -978.677 -24.2336 -315.633 -8.05556 -16.2805 -7.66788 -98.002 -712.746 -2065.02 -0.246368 0.0102301 -1.38599 -0.893601 -0.131678 1.36126 -4.38243 -0.173473 -1.41517 -0.190207 -0.817137 0.428453 -0.106267 0.146331 -0.248603 0.200684 51.792 -2.61548 18.3053 -2.08989 10.8491 -33.6721 -1.10559 -10.6646 -0.636092 -6.08019 9.3974 -0.609473 3.12453 -0.815667 2.61162 -58.447 -1.60865 -19.1075 -0.537627 -1.75582 -0.532993 -6.12372 13.724 -2.29043 4.65251 -0.800404 -5.35916 -0.747828 1.52936 -1451.71 43.5228 -504.362 15.1562 34.9442 15.0168 -182.141 -951.421 -23.5646 -306.838 -7.83318 -15.8287 -7.45614 -95.2684 -692.821 -2006.27 -0.362581 0.504675 -1.52027 -3.94598 -2.33023 3.62684 -6.29127 -0.673818 -1.99954 -0.61491 -1.01002 22.3691 -0.199782 7.6917 -0.227258 5.14699 58.4885 -9.11885 19.4711 -6.33445 12.1649 -140.605 2.19383 -47.3688 1.20986 -29.5981 172.268 7.8831 56.5357 5.06244 34.3316 -82.5732 -5.98657 -26.6938 -2.09436 -5.50708 -2.00833 -8.33388 732.519 -4.25603 249.394 -1.45021 -4.61695 -1.36008 86.6484 -1680.22 170.793 -560.579 60.5893 118.398 57.401 -187.909 -3763.56 32.7407 -1264.41 9.97905 13.8637 9.4048 -428.163 -965.434 -1188.98 -0.334483 0.536057 -1.5188 -3.80191 -2.3433 3.55165 -5.96021 -0.655174 -1.89167 -0.597638 -0.950147 22.7393 -0.194078 7.80922 -0.219885 5.20357 57.6627 -8.86705 19.1978 -6.1592 11.9915 -136.131 2.13779 -45.8636 1.18117 -28.6625 170.394 7.68585 55.9357 4.93707 33.9619 -78.9243 -5.82097 -25.4987 -2.03646 -5.35249 -1.95277 -7.94987 733.83 -4.1344 249.699 -1.40879 -4.46552 -1.32116 86.6619 -1649.19 166.075 -550.249 58.9169 115.121 55.8159 -184.454 -3649.72 31.9143 -1226.18 9.72851 13.5612 9.17047 -415.235 -926.87 -1081.35 -0.248162 0.0319901 -1.32634 -0.942014 -0.420651 1.43845 -4.24425 -0.18705 -1.47044 -0.178368 -0.886208 1.43894 -0.121481 0.172666 -0.193875 0.146967 53.9037 -2.71614 18.3908 -1.96732 10.9014 -35.4611 -2.51533 -11.9037 -2.10457 -7.0074 30.8055 0.521265 9.76246 0.0243645 6.30896 -54.5255 -1.62989 -18.6968 -0.571541 -1.57096 -0.579601 -6.55801 47.1134 -2.60411 9.11045 -0.977256 -4.15914 -0.9451 -1.32962 -1641.9 52.7827 -557.677 17.5575 36.749 18.012 -192.339 -1002.07 -51.8353 -335.962 -13.7323 -43.3513 -16.8048 -113.416 -622.894 -1854.84 -0.238969 0.0368018 -1.29473 -0.910743 -0.418569 1.40136 -4.1064 -0.181804 -1.42289 -0.173348 -0.857528 1.52154 -0.118017 0.208849 -0.188372 0.167557 52.5095 -2.63991 17.9146 -1.91181 10.6197 -34.3779 -2.44392 -11.5402 -2.04483 -6.79292 30.2976 0.506929 9.60759 0.0243269 6.20386 -52.8378 -1.58418 -18.1192 -0.555518 -1.52675 -0.56335 -6.35614 48.4403 -2.52986 9.73854 -0.949434 -4.04108 -0.918185 -0.997213 -1598.32 51.3009 -542.869 17.0644 35.7111 17.5064 -187.228 -972.346 -50.3659 -325.998 -13.3415 -42.1225 -16.3281 -110.053 -604.09 -1794.08 0.00300382 0.00962616 -0.0534159 -0.102238 0.925017 -0.443712 0.0558795 0.0324314 0.0298054 0.0562272 0.026145 0.423361 -0.0703342 0.184751 0.00164314 0.151806 2.29911 -0.901442 0.69644 -1.16875 0.388804 -4.00037 1.41471 -1.22545 0.998727 -0.873817 -63.0148 -0.0929854 -20.5667 0.272006 -12.4226 0.744192 0.282842 0.345895 0.0923927 0.489918 0.107811 0.179056 13.4841 -1.46333 5.40993 -0.420384 0.0392411 -0.451585 2.40318 -73.7382 19.0247 -23.1082 6.60914 24.6861 6.07523 -6.72694 -117.764 26.5581 -37.4493 10.5328 18.6928 10.9263 -11.4065 8.7129 57.929 0.00375702 0.0113694 -0.0539743 -0.09748 0.895826 -0.430125 0.0615887 0.031554 0.0314155 0.0546933 0.0269083 0.453538 -0.0683151 0.193625 0.00164173 0.156011 2.27851 -0.875865 0.691564 -1.13562 0.386762 -3.8511 1.37628 -1.17842 0.971651 -0.841503 -61.1381 -0.0902959 -19.9531 0.26455 -12.052 0.786544 0.27519 0.357448 0.089901 0.476552 0.104891 0.181239 13.9843 -1.42132 5.55178 -0.408271 0.0390737 -0.438599 2.43417 -72.6063 18.4849 -22.7728 6.42171 23.9863 5.90282 -6.64296 -113.734 25.8377 -36.1506 10.2468 18.1869 10.6289 -10.9996 9.01788 59.479 0.285854 -0.063804 1.51189 1.20344 0.215333 -1.52022 5.07318 -0.00761883 1.67115 -0.0297923 1.05357 -2.78643 0.0335151 -1.13449 -0.324687 -0.666642 -57.002 -0.418614 -18.725 0.248436 -10.0217 45.7883 -2.47637 14.6569 -0.419329 8.91032 -15.2237 -1.64121 -5.68728 -1.29023 -3.71356 67.5957 -0.0391734 22.3937 -0.05657 -0.149854 -0.00864128 7.34247 -90.2713 0.716908 -34.5287 0.249459 -7.02256 0.249291 -14.5242 1611.18 9.31732 533.526 2.3599 -1.77531 2.21721 174.617 1307.29 -41.7153 424.9 -17.9891 -3.5518 -14.9407 134.632 800.784 2117.43 0.276231 -0.0661889 1.47371 1.16648 0.216152 -1.4801 4.91761 -0.00742745 1.61981 -0.0290462 1.02134 -2.7985 0.0325792 -1.13289 -0.315846 -0.666113 -55.494 -0.407219 -18.2302 0.241194 -9.75878 44.4519 -2.40875 14.2281 -0.408444 8.64962 -15.0402 -1.59618 -5.60946 -1.25524 -3.65878 65.5905 -0.0382619 21.7289 -0.0550648 -0.146402 -0.00845846 7.12409 -89.6895 0.696887 -34.2133 0.242494 -6.83133 0.242331 -14.3365 1567.91 9.06307 519.204 2.29584 -1.71922 2.15707 169.935 1269.8 -40.5782 412.702 -17.4972 -3.46713 -14.533 130.758 777.431 2051.83 0.0243315 0.0407308 0.0492048 -0.451918 0.0604454 0.409199 0.441198 0.0285837 0.165811 0.0696179 0.0915341 1.76496 -0.215607 0.635657 -0.190115 0.364818 -1.96968 -0.346177 -0.671744 -1.13741 -0.25771 -17.281 -1.72867 -6.03125 -0.877382 -3.87469 -3.86237 5.7454 -1.5984 3.44115 -1.00569 5.90599 0.263244 2.14014 0.0989112 0.631577 0.102859 0.833411 56.0942 -4.50807 19.7077 -1.46919 -3.96395 -1.52058 7.25912 60.2287 7.24765 20.4154 2.45488 23.5452 2.66398 7.02406 -496.526 -38.6127 -171.68 -14.1874 -21.0456 -13.7494 -61.3485 70.0023 336.753 0.0259433 0.0450128 0.0425304 -0.434452 0.0502179 0.40086 0.449219 0.0278945 0.168021 0.0678423 0.0931537 1.82948 -0.209569 0.655955 -0.184725 0.377525 -1.80582 -0.335901 -0.616556 -1.10513 -0.228219 -16.7074 -1.67765 -5.83202 -0.850655 -3.74757 -3.47195 5.58816 -1.45919 3.34721 -0.920639 5.92165 0.25686 2.14111 0.0964889 0.615436 0.100343 0.830736 56.9174 -4.38182 19.9564 -1.42805 -3.85155 -1.47801 7.32436 56.3113 7.03276 19.0971 2.38229 22.8772 2.58548 6.57652 -480.954 -37.483 -166.307 -13.7722 -20.4162 -13.3468 -59.4362 69.6507 336.318 0.103285 0.136071 0.587182 -0.921611 -0.466581 0.154151 1.78818 -0.136343 0.723676 -0.17373 0.507964 5.73034 0.216477 1.9154 0.0855648 1.10828 -25.6356 -1.74677 -8.2423 -1.37845 -4.59324 -35.2134 4.41876 -12.8487 3.16899 -9.02558 31.3857 1.38475 8.88442 0.621615 4.87067 23.1307 -1.13616 8.8352 -0.411061 -1.44752 -0.405099 3.71797 179.729 4.56646 60.0491 1.53367 1.84398 1.50797 20.1708 840.845 40.3631 274.276 13.4658 32.0579 13.3151 87.4622 -1010.05 73.996 -359.265 25.5502 53.4105 25.9127 -135.705 265.707 1205.37 0.102741 0.137924 0.564921 -0.890789 -0.462655 0.153242 1.75847 -0.132452 0.71029 -0.168772 0.497933 5.68839 0.210562 1.90132 0.0833027 1.10101 -24.7927 -1.69717 -7.96946 -1.33922 -4.43904 -34.1345 4.29891 -12.4578 3.08294 -8.75373 30.8155 1.3466 8.73855 0.604799 4.79613 22.6596 -1.10371 8.64746 -0.39931 -1.40617 -0.393514 3.63428 177.177 4.44166 59.1955 1.49172 1.79514 1.46675 19.8828 814.611 39.2183 265.692 13.0841 31.1467 12.9378 84.7069 -980.045 71.9964 -348.629 24.8618 51.9649 25.2132 -131.711 259.798 1180.54 -0.00657065 -0.018324 0.0286356 0.0533242 -0.353191 0.153399 -0.112432 -0.0123806 -0.0419269 -0.0525159 -0.029676 -0.812773 -0.00112454 -0.28982 -0.238652 -0.199354 -1.29489 0.389103 -0.378511 0.667335 -0.228559 1.90686 -1.4372 0.598964 -0.367113 0.425082 24.7522 0.0734304 8.13352 -0.160326 4.9151 -1.40949 -0.102426 -0.506776 -0.0329726 -0.435233 -0.0367925 -0.193353 -26.4547 -0.025319 -9.22491 -0.00894088 -5.13435 -0.023905 -3.34475 43.2869 -8.57382 13.2589 -2.89054 -14.7137 -2.74577 3.63809 51.4674 -25.7019 16.5086 -8.35815 -6.38494 -8.63064 5.07684 -15.6174 -109.103 -0.00730544 -0.0201987 0.0302991 0.0498545 -0.339566 0.147805 -0.116902 -0.0120414 -0.0432972 -0.0510889 -0.0303799 -0.841471 -0.00110022 -0.298871 -0.232136 -0.204101 -1.31348 0.378246 -0.386194 0.648749 -0.233154 1.81821 -1.39812 0.570394 -0.357511 0.406065 23.9334 0.0712082 7.8637 -0.156349 4.7521 -1.4332 -0.0996191 -0.513683 -0.0320692 -0.423407 -0.0357844 -0.194997 -26.8228 -0.0247645 -9.33654 -0.0087422 -4.99414 -0.0232942 -3.3746 43.2953 -8.33459 13.2944 -2.80991 -14.3039 -2.66914 3.67174 49.3976 -25.0031 15.836 -8.13101 -6.21829 -8.3959 4.86398 -15.7039 -109.586 -0.358341 0.335932 -1.15283 -1.5542 -1.23461 1.18078 -6.44951 -0.350189 -2.066 -0.294822 -1.27443 14.3355 -0.0925087 4.90691 0.0105479 3.00718 43.8376 -3.32546 15.1 -2.48667 8.07031 -59.3604 -7.33325 -18.9733 -4.44823 -12.1705 84.5959 -0.222527 27.7602 0.342109 16.7775 -87.2005 -3.24222 -28.3915 -1.10627 -2.79334 -1.08932 -8.91757 456.964 -1.8409 155.079 -0.682186 0.367814 -0.610667 53.5111 -1248.92 60.3256 -427.435 19.0205 44.2172 19.8551 -148.784 -1701.72 -150.07 -553.718 -52.9156 -92.2385 -49.4492 -174.328 -1048.41 -1727.37 -0.345039 0.334689 -1.1282 -1.50408 -1.21347 1.15212 -6.24075 -0.340438 -1.99864 -0.286545 -1.23298 14.1101 -0.0898213 4.82829 0.0104172 2.95833 42.7644 -3.23279 14.7294 -2.41707 7.8763 -57.5841 -7.12849 -18.4032 -4.32373 -11.806 82.7035 -0.216327 27.1416 0.333341 16.4031 -84.5165 -3.15196 -27.5147 -1.07548 -2.71498 -1.05898 -8.63984 447.965 -1.78725 152.004 -0.66239 0.361067 -0.592846 52.4365 -1217.04 58.6436 -416.515 18.4898 42.9785 19.3013 -144.978 -1652.12 -145.883 -537.548 -51.4391 -89.6598 -48.0687 -169.214 -1016.98 -1665.85 -0.0317593 -0.0197905 -0.237167 0.276432 -0.193272 0.182665 -0.556212 -0.114757 -0.22426 -0.231648 -0.0758367 -0.825888 0.00704888 -0.273949 -0.455322 -0.0413369 9.65923 -0.0929674 3.32409 0.456996 2.06113 11.3628 1.83254 4.53079 1.31322 2.53075 12.6198 -1.5431 4.84742 -1.92075 3.43434 -7.31563 -1.01999 -2.78288 -0.355949 -2.05217 -0.38473 -1.16842 -25.9827 0.148177 -8.64151 0.0561769 -9.5827 0.0597945 -2.85217 -294.925 1.14108 -100.517 -0.100602 -10.0724 0.230773 -35.0236 350.174 39.5774 132.571 15.5749 28.581 14.9291 55.1735 -85.5573 -309.035 -0.0306106 -0.018629 -0.231049 0.26921 -0.188745 0.177784 -0.53829 -0.111503 -0.217185 -0.225085 -0.0732461 -0.789886 0.00684978 -0.261973 -0.442444 -0.037622 9.39816 -0.0902499 3.23413 0.444176 2.00531 11.0538 1.78096 4.40686 1.27628 2.46177 12.2937 -1.49947 4.72074 -1.86641 3.34352 -7.08958 -0.991064 -2.69777 -0.345855 -1.99403 -0.373823 -1.13323 -24.9822 0.143992 -8.30828 0.05459 -9.31168 0.0581055 -2.74172 -286.833 1.107 -97.757 -0.0984033 -9.78968 0.223635 -34.061 340.528 38.4632 128.91 15.1364 27.7768 14.5087 53.6433 -82.97 -299.328 -0.177566 -0.0726352 -1.10824 -0.242373 -0.0841097 1.05964 -2.99749 -0.0788169 -1.0771 -0.095925 -0.626499 -3.13256 -0.123845 -1.33027 -0.303646 -0.724343 46.8926 -0.99966 15.6171 -0.526799 8.97697 -8.29992 -1.59086 -1.90573 -1.49265 -0.729762 6.09246 0.442218 1.21244 0.184553 0.68264 -37.958 -0.673656 -13.3232 -0.237999 -0.832729 -0.245548 -4.88355 -101.448 -2.68471 -40.0151 -0.93807 -6.58077 -0.982832 -17.483 -1488 19.6057 -495.982 6.15471 8.48441 6.52749 -165.12 -213.231 -27.9436 -56.505 -8.50465 -26.2455 -9.20532 -9.55809 -427.285 -1621.81 -0.172549 -0.0701427 -1.07872 -0.23539 -0.0827069 1.03123 -2.91454 -0.07668 -1.04734 -0.0933224 -0.609171 -3.03635 -0.120486 -1.29044 -0.29541 -0.702436 45.6328 -0.972536 15.1975 -0.512465 8.7359 -8.06788 -1.54768 -1.8517 -1.45214 -0.708537 5.95903 0.430253 1.19016 0.179596 0.670524 -36.9148 -0.655392 -12.9573 -0.231547 -0.810136 -0.238891 -4.74958 -98.4541 -2.61189 -38.8491 -0.912627 -6.40228 -0.956176 -16.9819 -1447.91 19.0737 -482.618 5.98768 8.25326 6.35037 -160.671 -207.33 -27.1851 -54.9328 -8.27377 -25.5331 -8.95548 -9.28523 -415.582 -1577.06 +22 0.0032472 0.00813585 -0.00743198 -0.0714887 0.313065 -0.137817 0.0600562 0.029258 0.0232733 0.0190525 0.0246247 0.366117 0.0381468 0.125413 -0.0397511 0.121051 0.29006 -0.70317 0.095498 -0.614003 0.0575931 -2.74264 0.531033 -0.95721 1.04037 -0.551395 -22.5292 -0.0933593 -6.70576 -0.0651203 -3.7476 0.809667 0.260197 0.299003 0.0867206 0.169854 0.087104 0.119643 12.0193 0.825772 4.08108 0.249724 -0.855132 0.247554 1.41209 -8.26977 13.1707 -2.73864 4.26977 11.495 4.40081 -0.951379 -79.139 9.99886 -27.3134 3.29922 19.7422 3.6821 -9.77881 9.63623 57.9463 0.00370861 0.00925358 -0.00839329 -0.0683183 0.302184 -0.133392 0.0632841 0.0284645 0.024264 0.0185431 0.0249353 0.385002 0.0371074 0.131627 -0.0386302 0.123537 0.303946 -0.683559 0.100193 -0.596836 0.0604678 -2.64387 0.516579 -0.923009 1.01192 -0.531467 -21.8266 -0.0906737 -6.49362 -0.0631771 -3.62788 0.830634 0.25314 0.305229 0.084369 0.165312 0.0847418 0.121194 12.3136 0.803272 4.17741 0.242932 -0.831016 0.240821 1.44296 -8.45236 12.8034 -2.80064 4.1506 11.1736 4.27806 -0.971405 -76.5103 9.72678 -26.4096 3.20943 19.2023 3.5818 -9.45774 9.75429 58.6257 -0.227057 -0.0287946 -1.31939 -0.673577 -0.106316 1.27644 -4.0427 0.147635 -1.20596 -0.11079 -0.703249 -1.18196 0.0911412 -0.287497 -0.238454 -0.0501841 52.9046 1.99837 17.8497 0.49341 10.1188 -25.5919 1.86311 -8.89051 0.946692 -4.72304 7.22087 1.36359 2.14092 0.634915 1.37364 -54.0295 1.22015 -16.7991 0.451518 -1.12472 0.461436 -4.82561 -36.958 1.90359 -10.0906 0.740236 -5.02417 0.645006 -1.85996 -1590.51 -45.3584 -534.802 -14.1897 -14.5176 -14.4019 -181.483 -729.692 29.2353 -251.075 15.9944 13.4144 12.0791 -89.5117 -641.989 -1876.57 -0.219641 -0.0253572 -1.28531 -0.652508 -0.107589 1.24245 -3.9206 0.143594 -1.16916 -0.107642 -0.681708 -1.09373 0.088666 -0.261001 -0.231778 -0.0376414 51.4877 1.94345 17.3715 0.480166 9.84845 -24.8367 1.81259 -8.62862 0.921293 -4.58256 7.16257 1.32625 2.12899 0.617633 1.36408 -52.4421 1.18679 -16.3033 0.43916 -1.09285 0.44881 -4.68164 -34.7679 1.8519 -9.42151 0.720076 -4.88351 0.627484 -1.67807 -1547.41 -44.1106 -520.307 -13.7996 -14.1238 -14.0058 -176.563 -708.591 28.4464 -243.82 15.5587 13.0587 11.7519 -86.9297 -623.392 -1820.12 -0.00561911 -0.00460187 -0.0425269 0.0761771 -0.0262432 0.0191041 -0.103721 -0.0643892 -0.0400884 -0.0410263 -0.00847894 -0.208183 -0.0260824 -0.0818219 0.141774 -0.027343 1.50037 0.254325 0.47938 0.365106 0.239459 2.92004 0.977104 1.0743 0.899321 0.601945 1.86705 3.49617 0.748736 2.1578 0.472033 -1.42011 -0.586736 -0.523603 -0.194198 -0.374165 -0.199289 -0.209069 -6.84139 -0.563522 -2.54906 -0.163826 3.05774 -0.176997 -1.03269 -39.8143 -4.73587 -12.9144 -1.65527 -6.61162 -1.59944 -4.0791 84.0944 19.0706 30.0014 6.58772 17.6098 6.42347 11.2726 -17.236 -66.2358 -0.00583495 -0.00535372 -0.0406461 0.073317 -0.0240598 0.0181964 -0.104243 -0.0626476 -0.0401128 -0.0399189 -0.00892534 -0.221434 -0.0253767 -0.0859036 0.137895 -0.0303946 1.44667 0.247164 0.462035 0.355005 0.230285 2.82534 0.950284 1.03997 0.874605 0.582495 1.76315 3.40061 0.710622 2.09882 0.448517 -1.41179 -0.570866 -0.519468 -0.188945 -0.364065 -0.193898 -0.206755 -7.0632 -0.548276 -2.61575 -0.159398 2.97408 -0.172211 -1.04997 -38.5018 -4.60271 -12.4865 -1.60875 -6.42877 -1.55446 -3.94249 81.5112 18.5472 29.0862 6.40691 17.1259 6.24717 10.9326 -17.0419 -65.9887 -0.0943806 -0.107643 -0.571112 0.631941 -0.132579 0.339006 -1.58561 0.03866 -0.515606 -0.00600531 -0.271057 -4.68712 0.0259555 -1.58092 -0.0909279 -0.862499 24.7245 0.888313 8.0162 0.751726 4.52354 22.8735 -1.82273 8.53859 -0.942103 5.55522 8.95433 -0.326072 4.02152 -0.249303 2.60076 -19.8991 0.319178 -6.52823 0.101559 -0.070923 0.102988 -2.10825 -151.695 0.551069 -50.9825 0.179736 -2.01699 0.161485 -17.3061 -804.163 -19.9003 -263.463 -7.05282 -17.1751 -6.69292 -84.9446 621.75 -31.5231 224.527 -11.3361 -15.6357 -11.0606 86.3093 -221.76 -1062.77 -0.0940158 -0.110432 -0.549544 0.609652 -0.119708 0.326494 -1.56057 0.0375836 -0.507625 -0.005898 -0.267346 -4.68153 0.025224 -1.57859 -0.088575 -0.863537 23.9164 0.86352 7.7529 0.730588 4.37328 22.1546 -1.77311 8.27342 -0.916737 5.38383 8.39064 -0.317344 3.80441 -0.242965 2.46474 -19.5063 0.31029 -6.40027 0.09873 -0.0694539 0.10012 -2.06752 -150.168 0.535535 -50.463 0.174669 -1.96469 0.156916 -17.125 -779.245 -19.3451 -255.281 -6.85606 -16.6926 -6.50623 -82.2944 603.004 -30.6655 217.797 -11.0278 -15.2157 -10.7595 83.746 -216.947 -1042.08 -0.0168074 -0.0150928 -0.125761 0.260706 -0.0715328 0.0367082 -0.288952 -0.0113436 -0.110463 0.0287348 -0.0519228 -0.670309 0.0238061 -0.304182 0.22062 -0.161323 5.21572 0.146135 1.6822 0.0154011 0.927047 9.39848 0.857232 3.13826 0.609004 1.77777 5.01213 2.83378 1.91829 1.84053 1.31904 -3.69983 -0.0970322 -1.35429 -0.0322509 0.241894 -0.0349392 -0.532253 -21.8935 0.51278 -9.04171 0.171537 4.75235 0.200233 -4.17228 -162.606 -3.29307 -53.1356 -0.977883 -0.61974 -0.954958 -17.0368 254.355 16.749 84.9608 6.20173 11.9031 6.01289 28.4479 -42.0372 -184.314 -0.0170412 -0.016441 -0.120609 0.252074 -0.0666767 0.0347519 -0.286934 -0.0110347 -0.109405 0.0279339 -0.0516889 -0.689921 0.0231492 -0.308515 0.214533 -0.164518 5.03717 0.141959 1.62416 0.0147825 0.894413 9.11386 0.8333 3.04321 0.592001 1.7236 4.77216 2.75564 1.83143 1.78968 1.26221 -3.64857 -0.0943902 -1.33391 -0.0313728 0.23515 -0.0339874 -0.523259 -22.1123 0.49863 -9.06705 0.166803 4.62124 0.19471 -4.1491 -157.406 -3.19924 -51.4301 -0.949889 -0.598653 -0.927607 -16.4859 246.892 16.282 82.468 6.02897 11.5712 5.84538 27.6132 -41.3111 -182.005 -0.260144 0.0115654 -1.46882 -0.96446 -0.0529637 1.41773 -4.62206 -0.103027 -1.39381 -0.0905253 -0.849002 0.517275 0.0139997 0.444496 0.00304111 0.34412 54.911 -2.14847 19.7403 -1.59034 11.5301 -36.3176 0.230974 -11.6035 0.917357 -6.88987 3.84467 0.702502 1.6223 0.459982 1.29159 -61.6188 -0.98596 -19.2664 -0.27919 -0.87315 -0.315451 -5.56882 16.9346 0.304329 11.5163 0.147776 0.0699435 0.100164 7.76054 -1539.36 34.4705 -541.026 13.6628 25.3593 12.3826 -199.07 -1025.94 1.39641 -332.771 1.70703 13.1312 0.978136 -104.684 -730.276 -2108.28 -0.252306 0.0129236 -1.42991 -0.936497 -0.0542913 1.37956 -4.48892 -0.100175 -1.35346 -0.0880175 -0.824427 0.539213 0.0136297 0.44435 0.00298474 0.341931 53.4294 -2.08913 19.207 -1.54641 11.2189 -35.2921 0.224866 -11.2755 0.892486 -6.69499 3.83871 0.683247 1.61102 0.447482 1.27616 -59.8711 -0.958682 -18.7188 -0.271456 -0.848977 -0.30672 -5.40966 17.2491 0.296284 11.4601 0.143823 0.0686082 0.0975182 7.6343 -1497.57 33.5178 -526.331 13.2856 24.6582 12.0405 -193.658 -997.232 1.36252 -323.454 1.66162 12.7767 0.952755 -101.749 -709.725 -2047.5 0.197468 -0.262414 0.594127 1.95593 0.347485 -1.41884 3.43729 0.435033 1.16036 0.165388 0.786249 -11.5769 -0.112938 -3.94522 -0.304882 -2.30886 -22.865 4.57194 -6.42081 1.81916 -4.45553 69.7234 4.06809 24.951 6.40202 15.7035 -26.0585 -4.25872 -7.98491 -3.1986 -5.23599 45.1632 3.85873 15.1973 1.35615 1.51004 1.3507 5.13527 -378.532 -2.48544 -128.109 -0.849031 -6.76598 -0.873555 -43.992 656.919 -86.0133 196.411 -24.8653 -33.7269 -26.6475 50.6235 1866.54 75.8455 653.185 29.3004 118.174 27.6806 238.742 528.328 704.598 0.184621 -0.273788 0.594326 1.88769 0.369338 -1.38986 3.27826 0.423087 1.10689 0.160657 0.751609 -11.6637 -0.109997 -3.97203 -0.297118 -2.32672 -22.5568 4.44612 -6.35118 1.7684 -4.39891 67.5618 3.95645 24.1839 6.22684 15.2232 -26.4987 -4.15003 -8.15091 -3.11677 -5.32412 43.3604 3.75278 14.592 1.31893 1.46692 1.31363 4.93122 -376.955 -2.42066 -127.535 -0.826888 -6.59341 -0.850729 -43.7687 645.069 -83.6457 193.083 -24.1789 -32.7848 -25.9132 49.9234 1811.09 73.7651 633.86 28.4982 114.941 26.922 231.729 508.923 654.566 -0.247477 0.0317664 -1.32205 -0.938075 -0.426815 1.43706 -4.23237 -0.168501 -1.339 -0.112861 -0.843667 1.43011 -0.0190819 0.510029 0.0876051 0.290324 53.73 -3.13471 19.0058 -2.02204 11.1575 -35.312 -1.09252 -12.0847 -0.668653 -7.31285 31.2566 -0.57644 10.7053 -0.35795 6.80849 -54.3722 -1.47083 -17.5529 -0.495606 -1.00936 -0.502137 -5.48821 46.8372 -0.400783 16.3409 -0.159209 1.89757 -0.15455 5.79691 -1636.61 61.287 -569.57 20.9391 37.8699 20.8047 -205.127 -997.85 -25.0005 -338.901 -5.79225 -16.2725 -8.06956 -117.322 -621.14 -1849.93 -0.238273 0.036658 -1.29062 -0.90685 -0.424686 1.40005 -4.0946 -0.163773 -1.29503 -0.109668 -0.816123 1.51455 -0.0184738 0.537332 0.0852584 0.307235 52.342 -3.0468 18.5129 -1.96499 10.8689 -34.2317 -1.06078 -11.7157 -0.64895 -7.0896 30.7406 -0.560156 10.5257 -0.347316 6.69037 -52.6866 -1.42956 -17.0065 -0.4817 -0.980814 -0.488045 -5.31593 48.2059 -0.38797 16.7787 -0.154196 1.84673 -0.149678 5.93437 -1593.21 59.568 -554.44 20.3516 36.8006 20.2212 -199.662 -968.22 -24.2793 -328.847 -5.62273 -15.7988 -7.83645 -113.848 -602.366 -1789.19 0.0016631 0.00486996 -0.0246554 -0.0514435 0.436229 -0.203596 0.0307132 0.0375139 0.00815913 0.0290443 0.00703981 0.2139 -0.0244784 0.0484833 -0.0739248 0.0253704 1.0619 -0.519329 0.392789 -0.400285 0.23006 -2.01309 0.684861 -0.752019 1.42549 -0.483965 -29.716 -0.991416 -9.03721 -0.767581 -5.29094 0.40812 0.326497 0.118373 0.122681 0.253111 0.115201 0.0276846 6.80995 -0.508428 1.79556 -0.1185 -1.54129 -0.121823 0.288268 -34.065 10.9817 -12.1913 3.24153 8.42802 3.5614 -4.61575 -59.2637 12.8328 -21.5064 6.91451 27.5477 6.20323 -8.32265 4.77304 30.3297 0.00202903 0.00572517 -0.0249769 -0.0490695 0.422394 -0.197322 0.0334367 0.0364785 0.00913507 0.028251 0.00757944 0.228617 -0.0237686 0.0540461 -0.0718326 0.0288259 1.05373 -0.504622 0.388995 -0.388881 0.227976 -1.93836 0.666268 -0.724695 1.38601 -0.466548 -28.8286 -0.96361 -8.7656 -0.746005 -5.13157 0.427823 0.317486 0.125521 0.119293 0.246197 0.112024 0.0304548 7.05167 -0.493682 1.8898 -0.115014 -1.49766 -0.118244 0.32862 -33.5707 10.6707 -12.0035 3.1496 8.18784 3.46054 -4.53792 -57.2434 12.4849 -20.781 6.7253 26.7849 6.03374 -8.04652 4.90983 31.0431 0.255812 -0.0506957 1.3246 1.00581 0.503848 -1.4421 4.54255 -0.0945235 1.58118 0.106347 0.938125 -2.2037 -0.0494274 -0.681017 0.226696 -0.476528 -49.9301 -1.36308 -15.7653 -0.105259 -8.49626 38.2787 -0.768233 11.8957 0.429972 7.08161 -35.4076 1.02097 -11.7195 0.747793 -7.48569 60.5367 -0.814489 20.809 -0.308147 1.04809 -0.29197 7.35679 -71.2842 -1.06419 -22.6267 -0.375061 4.83224 -0.347577 -6.67024 1411.19 26.9331 455.306 8.30123 4.52724 8.13681 140.899 1092.97 -10.0844 348.44 -6.36688 11.8919 -3.94316 105.796 717.225 1920.14 0.247763 -0.0516478 1.29003 0.975909 0.493756 -1.4033 4.40825 -0.0919201 1.53455 0.103362 0.910421 -2.19332 -0.0480655 -0.679072 0.220347 -0.473509 -48.588 -1.32549 -15.3423 -0.102558 -8.26937 37.1802 -0.747481 11.5534 0.417675 6.87766 -34.5631 0.992529 -11.4405 0.726716 -7.30584 58.7855 -0.792059 20.2077 -0.299658 1.01871 -0.283926 7.14464 -70.399 -1.03486 -22.3638 -0.364724 4.69688 -0.338 -6.60717 1372.89 26.1901 442.96 8.07232 4.40599 7.91243 137.086 1061.99 -9.81487 338.55 -6.19398 11.5553 -3.83725 102.785 696.705 1863.04 -0.00722651 -0.0122904 -0.0157919 0.132116 0.00837943 -0.12565 -0.131023 -0.0671572 -0.0365507 -0.0539082 -0.0170161 -0.532224 0.0730898 -0.10458 0.0881878 -0.048658 0.633556 0.676064 0.129587 0.813521 0.00333247 5.05186 0.920238 2.03019 0.0214664 1.33776 -0.597844 4.66299 -0.724081 2.92619 -0.470983 -1.75385 -0.597716 -0.52316 -0.230846 -0.481861 -0.21164 -0.134377 -16.9116 1.52864 -4.11597 0.455223 1.84214 0.412027 -0.332425 -19.3876 -13.9522 -4.79201 -4.52261 -16.7857 -4.90415 -0.472652 145.151 19.2423 55.3076 9.60407 1.64629 8.16914 23.6396 -20.7876 -100.634 -0.00770214 -0.0135495 -0.0137841 0.126994 0.0106762 -0.123056 -0.133378 -0.0653274 -0.0375495 -0.0524602 -0.0177732 -0.551009 0.0710458 -0.11289 0.0857085 -0.0540547 0.583692 0.657135 0.115183 0.790759 -0.0033684 4.88389 0.893821 1.96444 0.0201546 1.29485 -0.665086 4.53327 -0.732094 2.84474 -0.474849 -1.75827 -0.581429 -0.52648 -0.224546 -0.468914 -0.205876 -0.136689 -17.1459 1.48589 -4.23686 0.442482 1.79035 0.400481 -0.40195 -18.1856 -13.5615 -4.43671 -4.39599 -16.3161 -4.76692 -0.384761 140.593 18.6916 53.5932 9.3315 1.58694 7.93645 22.9218 -20.6811 -100.475 0.0957974 0.12661 0.532296 -0.881187 -0.180576 0.020707 1.6593 -0.136089 0.649757 -0.102491 0.399868 5.33623 0.137582 1.90367 0.124364 1.16404 -23.233 -1.78786 -6.90943 -1.43191 -3.41482 -33.6665 4.81595 -12.2314 3.07939 -8.17607 12.2416 1.43789 2.63849 1.12949 1.28843 21.4669 -1.13665 8.01222 -0.386034 -0.837772 -0.41838 3.27665 167.413 2.91869 58.4346 0.880004 2.64831 0.996321 21.244 761.971 41.0619 236.283 13.3451 33.0502 13.5444 66.8282 -965.652 82.0587 -342.464 27.4284 52.0137 27.8364 -128.364 246.614 1120.23 0.095468 0.128743 0.511544 -0.851475 -0.184636 0.0235205 1.63324 -0.132205 0.638449 -0.0995146 0.392857 5.30559 0.133862 1.89004 0.121023 1.15529 -22.4565 -1.73712 -6.67355 -1.39119 -3.29334 -32.6303 4.68506 -11.8575 2.99583 -7.9278 12.205 1.39826 2.66672 1.09855 1.31377 21.0427 -1.10419 7.84756 -0.374979 -0.813391 -0.406425 3.20531 165.21 2.83974 57.6284 0.856241 2.5771 0.969343 20.927 737.923 39.8976 228.753 12.9668 32.1114 13.1607 64.6461 -936.881 79.8349 -332.293 26.6878 50.6072 27.0834 -124.574 241.241 1097.79 -0.0171516 -0.0299161 -0.0252342 0.286417 -0.0290671 -0.281174 -0.28974 -0.0147422 -0.0950382 0.00406143 -0.0527103 -1.327 -0.0246499 -0.434729 0.0757859 -0.237 1.07186 0.387652 0.291775 0.141112 0.117705 10.3106 0.334891 3.5073 -0.267002 2.14417 1.92938 4.72996 0.547337 1.87793 0.355991 -3.61737 -0.122122 -1.19349 -0.0421346 0.03035 -0.0426823 -0.389176 -43.1925 -0.531176 -14.2358 -0.177715 1.61049 -0.184107 -4.63488 -35.0817 -8.60703 -10.2484 -2.73259 -3.16464 -2.88453 -2.47077 278.914 7.36175 94.3217 2.3438 -3.50236 2.38017 32.3287 -39.9995 -227.08 -0.0181759 -0.0329813 -0.0205304 0.275256 -0.0219011 -0.275662 -0.294127 -0.0143391 -0.0965477 0.00391705 -0.053745 -1.37395 -0.0239817 -0.450597 0.073603 -0.247207 0.953622 0.376749 0.254135 0.136896 0.0966581 9.96752 0.324827 3.39095 -0.260484 2.07315 1.65256 4.59932 0.457497 1.82547 0.301103 -3.61993 -0.118783 -1.19472 -0.0409821 0.0292453 -0.0415155 -0.389849 -43.7955 -0.516775 -14.4415 -0.172897 1.56408 -0.179112 -4.7066 -32.1522 -8.36497 -9.31096 -2.65567 -3.07021 -2.80345 -2.18386 270.164 7.14382 91.367 2.27412 -3.421 2.30963 31.3187 -39.7422 -226.526 0.365624 -0.343484 1.17905 1.59327 1.21537 -1.18789 6.5806 0.365357 2.21912 0.230624 1.33517 -14.6576 -0.198678 -4.96067 -0.178388 -2.93529 -44.8345 3.21444 -14.6243 2.41091 -7.9004 60.8527 5.89494 18.6815 3.49898 12.0212 -83.2859 -0.0467316 -27.6217 -0.657061 -16.7895 88.9728 3.38073 29.9711 1.20654 2.21693 1.17831 10.167 -467.229 -4.33742 -157.364 -1.48505 -3.93067 -1.43046 -53.4939 1277.32 -58.1542 421.606 -17.6961 -42.7112 -18.2393 137.554 1744.51 122.819 552.939 42.7464 74.2703 39.4475 163.629 1069.72 1759.97 0.352051 -0.342197 1.15385 1.54192 1.19503 -1.15911 6.36759 0.355185 2.14733 0.224116 1.29192 -14.4268 -0.193334 -4.88173 -0.173629 -2.88912 -43.7366 3.1248 -14.2678 2.34339 -7.71167 59.0324 5.72983 18.1184 3.40064 11.6603 -81.4387 -0.0455029 -27.01 -0.639617 -16.4166 86.2342 3.28663 29.0488 1.17298 2.15445 1.14552 9.8542 -458.021 -4.22066 -154.251 -1.44506 -3.82568 -1.39198 -52.428 1244.71 -56.5318 410.865 -17.2018 -41.5137 -17.73 134.064 1693.67 119.383 536.772 41.5502 72.1867 38.3427 158.804 1037.65 1697.27 0.161326 0.0683845 1.29448 1.26603 -1.01793 -1.53408 2.81782 0.313605 0.997253 0.0972412 0.589046 2.8001 0.0275212 1.04352 0.00633428 0.662926 -52.7593 2.73198 -16.8449 0.802645 -10.5951 51.9399 -3.82625 18.4564 -0.488246 10.4786 66.2028 2.00061 23.2092 1.18739 14.0404 37.0286 2.81772 12.8688 1.02854 0.952369 0.983488 4.64989 87.5233 0.578876 31.5205 0.202821 0.160292 0.137399 12.099 1611.29 -51.4943 522.468 -17.3685 -12.1148 -16.7957 164.267 1599.64 -69.7713 559.34 -28.2717 -2.70422 -24.7099 204.022 432.861 1455.72 0.153798 0.0593362 1.26479 1.22331 -0.978136 -1.49405 2.71215 0.304604 0.960354 0.0942836 0.567111 2.57134 0.0267428 0.964003 0.00601375 0.614103 -51.4087 2.65372 -16.4158 0.778866 -10.3242 50.3295 -3.7205 17.8866 -0.476414 10.1527 63.9724 1.94373 22.4319 1.15294 13.5701 35.7537 2.73687 12.4286 0.999058 0.923617 0.955269 4.49278 81.9036 0.562502 29.5777 0.197084 0.152786 0.13351 11.4042 1568.61 -50.0175 508.658 -16.8701 -11.7501 -16.3138 159.945 1551.5 -67.8484 542.543 -27.4916 -2.66815 -24.0293 197.916 418.624 1403.07 0.189065 0.0766402 1.18811 0.283027 -0.0810523 -1.05517 3.19105 0.0928196 1.12495 0.0336815 0.688576 3.30149 0.0395999 1.30669 -0.0861202 0.881764 -50.2757 1.7593 -16.3947 0.786254 -9.30833 9.6901 -1.14804 2.47762 -0.922427 1.5257 5.828 -0.582701 2.68731 -0.407128 1.61141 40.4066 0.792409 13.9994 0.279841 0.308677 0.281837 5.03478 106.878 0.86524 40.1002 0.30288 -1.83831 0.330635 16.4701 1595.39 -35.5637 524.393 -11.7493 -13.7808 -11.6268 169.621 248.928 -18.8569 70.2921 -6.90084 -15.0107 -5.99893 15.4478 454.835 1723.89 0.18359 0.0736637 1.15679 0.274644 -0.0773517 -1.02711 3.10161 0.0903024 1.09347 0.0327634 0.669315 3.19259 0.0385214 1.26479 -0.0837985 0.853959 -48.9319 1.71156 -15.9566 0.764847 -9.05985 9.41529 -1.11704 2.40638 -0.897547 1.48187 5.61573 -0.566943 2.59633 -0.396171 1.55678 39.2866 0.770919 13.6117 0.272252 0.300267 0.274193 4.89553 103.561 0.841677 38.8733 0.294633 -1.78875 0.321636 15.9769 1552.55 -34.5987 510.314 -11.4305 -13.4053 -11.3113 165.068 241.973 -18.3479 68.317 -6.71455 -14.6059 -5.83703 15.0054 442.297 1675.79 +23 -0.0948987 -0.133259 -0.538466 1.06451 0.975289 -0.544632 -1.71153 0.124301 -0.520392 0.103566 -0.328413 -5.92679 0.169592 -1.6952 0.182662 -0.968486 20.0825 1.39561 6.51899 1.27773 3.67884 40.8777 -3.15588 14.7762 -2.47845 9.16835 -70.7883 1.6516 -22.9879 1.06677 -12.9782 -22.8892 1.07991 -7.19261 0.346124 0.892198 0.345473 -2.09489 -193.846 3.63199 -58.5883 1.26522 3.89095 1.23078 -15.4557 -564.142 -27.9237 -185.049 -10.2744 -25.8629 -10.0291 -59.8047 1179.9 -57.3488 417.031 -18.4665 -43.2752 -19.1227 155.206 -271.334 -1277.61 -0.0986829 -0.14518 -0.510049 1.02121 0.974405 -0.536814 -1.72106 0.120707 -0.525006 0.100516 -0.330857 -6.10009 0.164754 -1.76085 0.177344 -1.00947 19.2738 1.35473 6.25387 1.23991 3.52542 39.4814 -3.07113 14.2779 -2.4131 8.86057 -69.773 1.60475 -22.6678 1.03563 -12.8092 -22.7608 1.04865 -7.16235 0.336083 0.865875 0.33545 -2.09348 -195.771 3.52836 -59.3996 1.22913 3.77759 1.19565 -15.8407 -543.797 -27.1088 -178.342 -9.97537 -25.1011 -9.73746 -57.6162 1142.17 -55.8113 403.779 -17.9717 -42.1395 -18.6104 150.328 -268.308 -1268.83 0.037017 0.0615977 0.0810011 -0.700329 0.0737351 0.619843 0.677382 0.0579537 0.244407 0.0943651 0.143607 2.68573 -0.110721 0.99241 0.18975 0.629615 -3.15806 -0.430099 -1.05184 -0.474784 -0.50659 -26.5527 -1.886 -8.67995 -0.871972 -5.25454 -4.70945 5.46907 -1.56295 4.14194 -0.82025 9.13468 0.533057 3.21965 0.195647 0.864735 0.210503 1.18146 85.6698 -2.29878 30.6196 -0.69995 4.02018 -0.749031 11.5563 94.0425 8.92697 31.3495 2.43993 9.78282 2.51883 10.4393 -756.558 -42.2696 -249.973 -15.6688 -21.3281 -14.0603 -81.7644 109.026 520.171 0.0398576 0.0690057 0.0700603 -0.672656 0.0571032 0.607513 0.693066 0.0565299 0.249217 0.0920108 0.146661 2.8028 -0.107469 1.02888 0.184705 0.650676 -2.89625 -0.416426 -0.964482 -0.460095 -0.45696 -25.6594 -1.8297 -8.38629 -0.84483 -5.07603 -4.08841 5.31902 -1.35571 4.0282 -0.698892 9.18859 0.519908 3.23366 0.19079 0.843094 0.205257 1.18371 87.3188 -2.23122 31.115 -0.679261 3.91324 -0.726993 11.6859 87.9429 8.64441 29.3141 2.36053 9.48102 2.43745 9.75966 -732.593 -41.0213 -242.033 -15.2071 -20.6803 -13.6435 -79.1528 108.741 520.964 0.235196 0.0147153 1.38502 0.763601 0.0460167 -1.34715 4.27531 0.0349283 1.50897 -0.0221679 0.988859 0.663283 0.0518727 0.34116 0.0527535 0.344794 -49.0557 0.84785 -15.5188 0.48574 -8.26107 29.3693 -3.19446 9.33735 -1.10656 5.5246 -3.24182 0.730223 -1.35647 0.482561 -1.01585 58.2407 0.406431 20.1818 0.0802138 -0.131363 0.135458 7.241 21.7721 1.12163 9.84944 0.324292 1.1423 0.403682 5.00494 1303.46 -7.46592 420.072 -4.68573 -3.90212 -3.49598 130.667 846.759 -58.4129 273.861 -20.448 -17.9501 -20.1622 85.2739 705.096 2047.38 0.229866 0.0168982 1.3451 0.745067 0.0404391 -1.30925 4.16852 0.0340207 1.47109 -0.0215275 0.963873 0.700946 0.0504751 0.350449 0.0513443 0.346571 -47.6796 0.825369 -15.0828 0.472893 -8.02788 28.6121 -3.10683 9.09736 -1.07584 5.38277 -2.99741 0.710753 -1.26737 0.46969 -0.956801 56.7411 0.395753 19.661 0.078158 -0.127456 0.131899 7.05341 22.3812 1.0914 9.98197 0.315568 1.11178 0.392797 5.00228 1267.23 -7.27379 408.387 -4.56186 -3.80286 -3.40451 127.027 824.504 -56.8101 266.672 -19.8869 -17.4503 -19.609 83.0424 686.67 1996.11 -0.0387058 -0.0328987 -0.296038 0.536455 -0.187422 0.110076 -0.649395 -0.0314221 -0.18537 -0.0137148 -0.0831357 -1.43332 0.0268117 -0.309918 0.102461 -0.114519 12.8289 0.26238 4.43434 0.756638 2.65912 19.4411 1.43388 6.97385 0.928397 3.90493 12.8343 0.249945 4.74908 0.38649 3.34284 -8.14617 -0.263856 -2.45705 -0.0880152 -0.123016 -0.0820264 -0.647512 -46.3968 0.573947 -11.8658 0.208136 2.18138 0.247856 -1.52872 -417.397 -6.0173 -142.717 -2.18158 -16.8678 -1.95746 -49.9519 528.663 27.3017 185.767 9.72901 18.0667 9.2844 68.5438 -90.7629 -400.959 -0.0383511 -0.033825 -0.286021 0.520112 -0.179319 0.106033 -0.637437 -0.0305588 -0.182245 -0.0133551 -0.0820419 -1.43318 0.0260673 -0.314514 0.0995861 -0.119266 12.4348 0.25505 4.2986 0.735641 2.57767 18.8768 1.39412 6.77207 0.902597 3.79145 12.3794 0.242967 4.58428 0.37566 3.23017 -7.9712 -0.256606 -2.40587 -0.0855966 -0.119778 -0.0797728 -0.635199 -45.9633 0.558011 -11.8209 0.202361 2.12016 0.240984 -1.58088 -405.013 -5.84932 -138.49 -2.1207 -16.3998 -1.9028 -48.4763 513.574 26.545 180.473 9.45933 17.5648 9.02708 66.5952 -88.6747 -392.647 -0.372323 0.264437 -1.48556 -1.75196 -0.743821 1.47392 -6.31053 -0.138828 -2.09789 -0.163319 -1.33102 11.561 -0.0610986 4.11257 0.0943078 2.61764 61.9662 -3.14935 20.85 -3.137 11.8451 -63.1408 -8.59582 -22.4025 -5.84527 -13.9829 53.0732 3.5868 16.6208 2.03733 10.9512 -80.4213 -1.1925 -26.7738 -0.40915 -1.44417 -0.405337 -8.90193 375.683 -1.30644 130.852 -0.442095 2.13476 -0.443034 47.3819 -1935.57 62.5164 -650.514 19.1537 61.6983 19.4631 -220.195 -1708.65 -163.727 -594.541 -62.9733 -111.624 -59.3031 -214.713 -911.589 -2087.69 -0.356535 0.271295 -1.4584 -1.69205 -0.746571 1.44106 -6.08994 -0.134997 -2.02449 -0.158739 -1.28494 11.5481 -0.0593941 4.10126 0.0919618 2.60684 60.5486 -3.06157 20.3727 -3.04932 11.5775 -61.1943 -8.35665 -21.7163 -5.68253 -13.5561 52.4364 3.49108 16.4385 1.98404 10.8157 -77.8108 -1.15959 -25.9043 -0.39786 -1.4037 -0.394152 -8.61258 371.937 -1.26999 129.451 -0.429756 2.0814 -0.430664 46.813 -1888.34 60.7728 -634.635 18.6187 59.972 18.9198 -214.817 -1657.9 -159.175 -576.934 -61.2245 -108.519 -57.6556 -208.388 -883.138 -2008.35 0.287431 -0.0198202 1.89077 2.46853 -0.709185 -2.48837 5.08005 0.476216 1.58653 0.179785 0.93503 -1.0332 0.255864 -0.302882 0.110577 -0.173695 -70.8015 6.94089 -23.339 3.04031 -14.6923 92.8546 0.708212 30.6232 0.218442 18.1312 50.3124 0.646776 16.5982 0.553418 9.80674 67.6052 4.31001 21.621 1.41068 1.67302 1.38953 6.60953 -35.3516 5.51383 -10.8943 1.78601 2.37538 1.79896 -3.04314 1985.91 -122.374 658.452 -34.9483 -51.1846 -40.2499 216.905 2622.12 20.8838 868.503 9.59481 14.7066 5.87168 285.347 800.517 2267.98 0.27282 -0.0355654 1.85293 2.38648 -0.66265 -2.4276 4.88079 0.462927 1.52295 0.174647 0.89722 -1.3562 0.248691 -0.411849 0.107274 -0.239553 -69.1198 6.74726 -22.7861 2.95453 -14.3428 90.0353 0.686438 29.6923 0.20919 17.5789 47.9611 0.628547 15.8185 0.53686 9.34235 65.2171 4.18977 20.8492 1.37131 1.62528 1.35073 6.36813 -41.9598 5.35925 -13.1249 1.73589 2.30441 1.7485 -3.80515 1936.27 -118.957 642.013 -33.9708 -49.7364 -39.1259 211.503 2545.03 20.2664 842.954 9.31671 14.2413 5.69581 276.942 773.805 2177.9 0.247444 -0.033409 1.32694 0.939992 0.423404 -1.43856 4.34389 0.0159594 1.55469 0.0143685 1.05032 -1.47936 0.0493949 -0.267325 0.0395296 0.0120144 -50.7389 0.619035 -16.1658 0.660791 -8.44664 33.553 -2.56496 11.7049 -1.62731 7.27545 -31.1334 -1.13732 -10.3648 -0.797114 -6.34215 57.238 0.185746 20.0359 0.0512115 0.198441 0.0530055 7.30904 -48.4294 1.0656 -11.2577 0.357036 0.83631 0.400905 -0.468292 1454.63 -8.84251 471.45 -5.13927 -10.3418 -3.60819 148.444 898.637 -44.268 309.069 -14.9414 -27.2108 -14.8839 109.301 670.538 1923.45 0.239582 -0.0353547 1.29349 0.912168 0.416753 -1.40104 4.21601 0.0155027 1.50916 0.0139407 1.0198 -1.50106 0.048038 -0.280706 0.0383815 -0.000717308 -49.4119 0.601963 -15.7438 0.642657 -8.22762 32.6018 -2.49566 11.3737 -1.58347 7.06983 -30.4665 -1.10753 -10.1429 -0.776261 -6.20575 55.5975 0.180499 19.4631 0.0497514 0.192725 0.0514973 7.10095 -48.456 1.03633 -11.3997 0.347227 0.811981 0.38991 -0.605037 1416.13 -8.59722 458.981 -4.99807 -10.0572 -3.50854 144.525 873.534 -43.0721 300.443 -14.5378 -26.4781 -14.4818 106.255 651.581 1866.56 0.186538 0.379993 1.99477 1.88167 -0.972525 -2.57608 3.18287 0.465285 1.05499 0.106563 0.619949 16.2595 0.367735 5.6327 0.0993747 3.67548 -81.0694 2.68519 -27.1684 0.0728 -16.9468 70.8572 -22.246 25.7323 -11.0525 14.7105 70.5409 -0.11604 27.8325 -0.332084 18.7298 40.8581 4.00801 13.6013 1.46218 0.944887 1.35596 4.53771 523.79 8.01905 179.301 2.82567 2.27382 2.64874 62.8915 2469.36 -50.9682 828.766 -19.5506 3.31497 -19.3789 281.049 2002.52 -410.427 708.072 -150.49 -200.943 -140.209 263.485 466.577 2661.34 0.177917 0.360813 1.94723 1.82167 -0.930882 -2.50879 3.0648 0.452264 1.01573 0.103523 0.596699 15.6213 0.357366 5.41392 0.0964591 3.53583 -78.9725 2.60959 -26.4659 0.0698134 -16.5077 68.7392 -21.6274 24.9672 -10.7458 14.2715 68.0449 -0.113109 26.8795 -0.323787 18.1008 39.4674 3.89585 13.1377 1.42127 0.917949 1.31801 4.38263 505.208 7.79296 172.973 2.74601 2.2073 2.57403 60.693 2403.82 -49.5322 806.773 -19.0001 3.24192 -18.8336 273.592 1944 -399.015 687.429 -146.304 -195.368 -136.31 255.837 451.411 2573.55 -0.0881639 -0.124667 -0.451525 0.964022 0.142487 -0.136475 -1.54384 0.102323 -0.501413 0.0436668 -0.238059 -5.27629 -0.000191035 -1.61919 0.1077 -0.863475 19.1744 1.20041 6.57279 0.8479 3.77571 37.8369 -3.47533 13.1043 -2.14799 8.24965 -9.90042 1.18278 -2.53892 1.24357 -0.962501 -20.1701 0.860222 -6.62737 0.270928 0.341456 0.286315 -2.15812 -166.002 -0.0696217 -52.4683 0.177603 2.18986 0.0197031 -15.6601 -612.227 -27.1292 -208.098 -8.77236 -19.9103 -8.91741 -72.0231 1115 -56.4518 384.352 -25.3603 -33.3166 -20.1224 137.183 -233.936 -1076.71 -0.0884223 -0.127732 -0.432189 0.930853 0.1492 -0.136436 -1.5243 0.0993568 -0.495335 0.0423111 -0.236263 -5.26544 -0.000346675 -1.61961 0.104538 -0.866839 18.4948 1.16571 6.34108 0.822867 3.64115 36.656 -3.38188 12.6959 -2.09075 7.99307 -9.98806 1.14937 -2.59035 1.20822 -1.00962 -19.8111 0.835257 -6.51096 0.263029 0.330739 0.277972 -2.12112 -164.212 -0.071034 -51.9545 0.171521 2.1255 0.0180458 -15.5417 -592.042 -26.3464 -201.255 -8.51906 -19.3252 -8.66026 -69.666 1081.39 -54.947 372.775 -24.6794 -32.4407 -19.5868 133.056 -229.173 -1056.89 0.00360864 0.0113197 -0.0627574 -0.12362 1.09885 -0.525318 0.069339 0.00280954 0.0313642 0.0379375 0.0214171 0.516695 -0.00248286 0.227936 0.183232 0.169726 2.38802 -0.0956995 0.811453 -0.458157 0.54277 -4.68326 1.00829 -1.46428 0.386558 -0.972835 -76.9908 0.855626 -25.673 1.15542 -15.566 0.947446 0.025389 0.389716 0.00367182 0.338852 0.00500397 0.177095 16.9754 -0.0527464 6.85893 -0.0163956 3.94535 -0.000841189 3.06941 -67.7044 1.74246 -22.9293 0.917056 8.50873 0.976365 -7.80516 -133.518 18.6433 -42.7313 6.07287 6.90824 6.24638 -13.1278 11.3638 75.2061 0.00466223 0.0137945 -0.0634667 -0.11773 1.0639 -0.509497 0.0776718 0.00274483 0.0339312 0.0369406 0.0229051 0.562294 -0.00240818 0.241634 0.178258 0.177064 2.36804 -0.09293 0.804507 -0.445236 0.537348 -4.50669 0.980985 -1.40803 0.376345 -0.936352 -74.7018 0.832203 -24.9095 1.12393 -15.1033 1.01234 0.0248023 0.40946 0.00361017 0.329945 0.00490331 0.182475 17.7924 -0.0511584 7.09891 -0.0158983 3.83825 -0.000774005 3.1283 -66.6997 1.69196 -22.5871 0.890884 8.2687 0.948573 -7.6884 -128.929 18.1388 -41.2495 5.90868 6.72629 6.07736 -12.6638 11.8591 77.8563 0.114092 0.131103 0.703937 -0.718733 -0.348097 -0.134971 2.03491 -0.00793972 0.734971 -0.0360195 0.500767 5.57566 0.107257 2.16632 0.0653771 1.51067 -28.8947 -0.294378 -9.28206 -0.42251 -5.01364 -27.4935 1.27543 -8.57077 1.09985 -5.37159 23.2697 5.01618 8.98683 2.48692 6.02002 27.0932 -0.0243727 9.55778 -0.0210229 -0.250544 -0.0158766 3.51281 176.138 2.28269 65.2178 0.773903 1.43532 0.829686 26.1832 891.115 7.92348 290.248 2.62529 10.7912 2.10048 92.0035 -790.053 15.7491 -253.522 4.73463 14.3649 6.21891 -76.9372 320.271 1337.51 0.114101 0.134972 0.677075 -0.691965 -0.350313 -0.127081 2.00661 -0.00757773 0.724045 -0.0348102 0.492657 5.57845 0.104378 2.15887 0.0637387 1.50045 -27.9429 -0.285271 -8.97425 -0.409736 -4.84378 -26.6005 1.24446 -8.28875 1.07275 -5.19537 23.0181 4.87988 8.86954 2.41995 5.93258 26.5913 -0.0224395 9.37657 -0.0200007 -0.241731 -0.0149758 3.44381 174.554 2.22139 64.5129 0.753087 1.39917 0.807336 25.8272 863.315 7.6844 281.165 2.54621 10.4702 2.03577 89.1045 -765.649 15.3964 -245.644 4.63428 14.0315 6.07683 -74.5109 313.601 1312.79 -0.00604776 -0.0154038 0.0234515 0.152612 -0.873872 0.416473 -0.107949 -0.0448358 -0.0280466 -0.0569978 -0.00882284 -0.664458 0.0644733 -0.149904 0.0225252 -0.0553233 -1.05131 0.94651 -0.190599 1.04738 -0.0986449 5.82041 -1.34025 1.96165 -0.92928 1.4645 58.4372 0.000213384 19.5269 -0.083558 11.8216 -1.41024 -0.388237 -0.403419 -0.142429 -0.493568 -0.140831 -0.0884701 -21.0029 1.33686 -5.51283 0.420846 0.462128 0.411543 -0.828673 34.784 -20.6248 8.12279 -7.21664 -22.8428 -6.47788 0.348913 166.848 -23.9018 56.2471 -9.47517 -16.5878 -9.2059 19.2108 -16.2792 -97.765 -0.00675927 -0.0171051 0.025036 0.14641 -0.846135 0.403608 -0.112518 -0.0436248 -0.0298163 -0.0554586 -0.0101271 -0.690351 0.0626383 -0.160548 0.0218535 -0.0626864 -1.07102 0.919799 -0.201724 1.01791 -0.105866 5.62104 -1.30413 1.89444 -0.904225 1.41593 56.6966 6.37203e-05 18.9453 -0.0814146 11.4696 -1.43618 -0.377749 -0.414144 -0.138583 -0.480236 -0.13703 -0.0934772 -21.3433 1.29881 -5.66815 0.408863 0.448333 0.399811 -0.908821 34.8876 -20.0427 8.2563 -7.01319 -22.1999 -6.29505 0.460665 161.49 -23.2591 54.4405 -9.22004 -16.1416 -8.95788 18.5938 -16.3873 -98.3326 -0.305017 0.0992581 -1.51012 -1.34612 -0.349959 1.54473 -5.01803 -0.0808329 -1.71709 -0.128864 -1.06942 4.41809 -0.0385583 1.47096 0.0226011 0.980638 67.0012 -2.79277 22.1546 -2.7585 12.8059 -48.4891 -5.92372 -16.4774 -3.43517 -10.374 25.0116 0.281231 8.0509 -0.282928 5.60987 -62.1054 -0.673001 -21.0763 -0.23073 -1.11908 -0.242739 -7.28015 143.963 -0.821484 47.9559 -0.255445 0.541099 -0.263266 15.9434 -2225.87 59.9353 -738.267 18.725 58.3007 18.7774 -243.561 -1311.96 -113.127 -443.367 -42.5724 -68.2098 -38.8066 -151.494 -683.762 -2001 -0.291107 0.110831 -1.48326 -1.29701 -0.363734 1.5104 -4.83427 -0.0785948 -1.6546 -0.125194 -1.0308 4.60358 -0.0374559 1.53287 0.0223277 1.01519 65.4816 -2.71501 21.6531 -2.6813 12.5185 -46.9361 -5.75744 -15.9509 -3.33745 -10.0443 25.1453 0.274681 8.10412 -0.272487 5.62115 -60.0183 -0.654368 -20.3702 -0.224343 -1.08727 -0.236018 -7.03766 146.593 -0.797991 48.8341 -0.248121 0.533691 -0.255726 16.2377 -2171.76 58.2659 -720.337 18.2031 56.6679 18.2542 -237.656 -1271.9 -109.955 -429.842 -41.3807 -66.275 -37.7192 -146.882 -661.817 -1924.89 0.0213329 0.0360197 0.0472257 -0.395396 -0.0113242 0.370194 0.396364 0.0801545 0.12509 0.111904 0.0683861 1.59129 0.0153518 0.571909 0.181163 0.355319 -1.74215 -0.692947 -0.477192 -0.539532 -0.091705 -15.0678 -0.965 -4.64905 -0.269405 -2.77209 0.938573 1.27819 0.227689 3.02382 0.138848 5.41513 0.728341 1.74675 0.238639 1.01796 0.252557 0.535645 51.2958 0.339476 17.9822 0.14232 3.85872 0.156564 6.5729 49.1246 13.2622 14.4819 4.14757 10.3571 4.38375 3.6223 -431.637 -20.9482 -137.251 -6.7727 -6.97221 -6.55899 -41.138 65.444 312.94 0.0232541 0.0409264 0.0406411 -0.379167 -0.0205183 0.362862 0.408068 0.0780077 0.129248 0.108921 0.0711161 1.67252 0.0150272 0.597869 0.176282 0.370604 -1.59382 -0.673153 -0.430154 -0.523926 -0.0680888 -14.5504 -0.936603 -4.4865 -0.260681 -2.67452 1.23751 1.24296 0.329772 2.94088 0.200119 5.46995 0.708829 1.7672 0.232248 0.990814 0.245791 0.544136 52.5344 0.33221 18.3713 0.139108 3.75475 0.152957 6.68701 45.8659 12.8835 13.4393 4.02881 10.0576 4.25846 3.3024 -417.782 -20.3363 -132.808 -6.57375 -6.75516 -6.36627 -39.7797 65.4806 314.489 0.15921 0.126369 1.02269 -0.231714 -0.416845 -0.54988 2.79659 -0.0803568 1.03715 -0.011384 0.649715 5.32995 -0.013453 2.27301 0.0307213 1.60967 -41.6112 -0.989754 -13.3272 -0.624646 -7.65512 -9.50482 -1.35839 -2.92952 -1.30039 -1.92969 27.2218 -0.969092 10.4313 -0.515074 7.42079 36.8188 -0.639145 13.211 -0.266801 -0.000928711 -0.233044 5.03828 168.279 -0.282584 66.5888 -0.0978674 0.699172 -0.0892599 29.1978 1270.1 23.3743 412.678 6.24584 16.0348 7.59625 130.239 -292.713 -29.518 -93.1513 -10.1277 -28.0522 -9.37487 -27.3223 430.814 1648.12 0.155312 0.124238 0.992397 -0.22376 -0.4073 -0.533672 2.72284 -0.078058 1.00961 -0.0110198 0.632428 5.20963 -0.0130728 2.21891 0.0298819 1.57028 -40.4071 -0.961571 -12.9412 -0.606774 -7.43304 -9.20736 -1.31953 -2.83697 -1.26325 -1.86911 26.5254 -0.941637 10.1612 -0.500337 7.226 35.8247 -0.620837 12.8532 -0.259177 -0.000529705 -0.226372 4.90113 164.161 -0.274596 64.9202 -0.0951009 0.680019 -0.0867364 28.4442 1233.64 22.7094 400.825 6.06782 15.5772 7.38014 126.495 -283.849 -28.6741 -90.3184 -9.83777 -27.2514 -9.1064 -26.4813 419.047 1603.88 -0.0175168 -0.015111 -0.131696 0.250934 -0.0766231 0.0488085 -0.299037 0.0270904 -0.0901114 0.00254775 -0.023073 -0.674156 0.098548 -0.151675 0.112749 0.0153006 5.55138 -0.0284348 1.82336 0.474249 1.02064 8.58343 0.663875 2.9872 0.468539 1.76335 5.4761 1.31439 2.06383 1.00965 1.45904 -3.80086 0.227896 -1.18744 0.0842328 0.0192071 0.08078 -0.338959 -22.0756 2.12689 -5.78476 0.749676 2.43105 0.747116 -0.84313 -175.934 0.419763 -58.1038 0.148174 -10.3459 0.0607026 -19.0128 220.432 12.0875 75.8175 4.23388 8.72511 3.74327 26.7416 -42.8647 -189.132 -0.0178012 -0.0166436 -0.126225 0.242594 -0.0712993 0.0463422 -0.297342 0.0263521 -0.089812 0.00246714 -0.0237455 -0.697844 0.095866 -0.161574 0.109667 0.0064445 5.36071 -0.0277892 1.76052 0.461182 0.984849 8.32445 0.645628 2.89739 0.455591 1.7102 5.2104 1.27871 1.96871 0.982127 1.39585 -3.75197 0.221685 -1.17335 0.0819383 0.018589 0.0785785 -0.33584 -22.3837 2.069 -5.93064 0.729277 2.36461 0.726784 -0.921503 -170.316 0.411032 -56.2451 0.145052 -10.0609 0.0599253 -18.4026 214.006 11.7555 73.6112 4.11761 8.48436 3.6404 25.9656 -42.1599 -186.998 +24 -0.0854448 -0.122847 -0.430362 1.02112 0.203079 -0.254759 -1.54351 0.0973719 -0.542806 0.0738227 -0.329181 -5.47475 0.119166 -1.86828 0.0511706 -1.076 16.0265 1.21667 5.77089 0.857359 3.17324 39.2078 -1.12642 14.3278 -1.06744 8.88612 -15.1103 -0.246269 -2.88759 0.324836 -0.770334 -20.653 0.843295 -7.14179 0.262618 0.631013 0.271971 -2.55291 -179.177 2.54523 -60.6888 0.822106 1.05515 0.836188 -20.9037 -449.975 -24.2137 -158.268 -8.97996 -17.5909 -8.47956 -58.4027 1131.66 -18.3941 402.973 -6.30242 -16.2762 -6.46672 151.657 -244.889 -1163.53 -0.0894045 -0.134846 -0.40511 0.979209 0.223162 -0.254845 -1.55692 0.0945235 -0.546548 0.0715962 -0.33145 -5.65603 0.115722 -1.92765 0.0494857 -1.11311 15.3332 1.18077 5.52755 0.831171 3.03447 37.8612 -1.09765 13.8431 -1.04099 8.58686 -15.6192 -0.240718 -3.11805 0.314197 -0.935785 -20.5795 0.818593 -7.11068 0.254889 0.611922 0.263983 -2.5381 -181.41 2.47164 -61.4097 0.798261 1.02014 0.811961 -21.1275 -432.845 -23.5018 -152.322 -8.71688 -17.058 -8.23086 -56.26 1095.33 -17.9311 390.132 -6.14311 -15.885 -6.30353 146.885 -242.533 -1157.54 -0.00994614 -0.0171832 -0.0245689 0.176164 0.0636882 -0.176363 -0.181866 -0.116335 -0.0828855 -0.0758756 -0.0500255 -0.747431 -0.0291498 -0.213245 -0.0376443 -0.150864 0.961655 1.12936 0.379401 0.765361 0.195792 6.67849 1.97627 2.56067 0.664103 1.26225 -4.34735 3.0633 -1.7745 2.18438 -1.01861 -2.45191 -1.04138 -1.01812 -0.376803 -0.682653 -0.368567 -0.467319 -23.8237 -0.620193 -7.19283 -0.267418 -0.800183 -0.224278 -1.92362 -28.6755 -22.7258 -10.7436 -7.65472 -15.4193 -7.40962 -4.38883 190.281 39.1888 70.0483 17.0812 13.8215 14.6043 27.9958 -29.2608 -141.691 -0.0106784 -0.0190831 -0.0216211 0.169128 0.0657243 -0.172739 -0.185808 -0.113156 -0.0836077 -0.0738398 -0.0504724 -0.776635 -0.0283886 -0.224011 -0.0366568 -0.156721 0.889569 1.09759 0.353712 0.743738 0.181087 6.45238 1.92042 2.47586 0.644914 1.21869 -4.35463 2.97792 -1.76801 2.12351 -1.01607 -2.464 -1.01292 -1.01681 -0.366501 -0.664331 -0.358499 -0.463486 -24.2122 -0.603986 -7.34384 -0.260334 -0.779179 -0.218388 -1.98761 -26.9701 -22.0864 -10.1417 -7.43937 -14.9838 -7.20111 -4.16542 184.226 38.0822 67.8432 16.6004 13.4235 14.1923 27.1297 -29.1632 -141.729 -0.221044 -0.0161426 -1.2881 -0.683021 -0.221122 1.32264 -4.01907 0.0902445 -1.34422 0.111082 -0.831358 -0.728925 0.0801181 -0.176825 0.134518 -0.0179385 45.6191 0.996299 14.4184 0.572935 7.57705 -26.2756 1.66716 -8.94587 1.08499 -5.13744 15.8673 -0.646072 5.11875 -0.291463 3.02127 -54.7547 0.735243 -18.2992 0.24401 0.942711 0.264256 -6.13223 -23.9403 1.72606 -6.55439 0.560708 2.898 0.597282 -1.22012 -1212.11 -24.6757 -390.397 -5.35828 -14.5238 -6.95505 -121.258 -757.618 29.3765 -256.409 9.03827 17.8841 9.61708 -87.6978 -662.92 -1933.83 -0.216256 -0.0186568 -1.25053 -0.667015 -0.210147 1.28525 -3.92069 0.0877301 -1.31131 0.10801 -0.810956 -0.772788 0.0779116 -0.193263 0.130813 -0.0302374 44.3313 0.968366 14.0106 0.556836 7.3614 -25.6092 1.62113 -8.71868 1.05479 -5.00744 15.256 -0.628963 4.91953 -0.283849 2.90301 -53.3631 0.71471 -17.834 0.2372 0.916619 0.256888 -5.97632 -24.6627 1.67852 -6.83433 0.545265 2.81817 0.580835 -1.33993 -1178.28 -23.9892 -379.49 -5.20751 -14.1193 -6.76079 -117.864 -737.917 28.5647 -249.737 8.78809 17.3847 9.35119 -85.4139 -645.762 -1886.32 -0.0878689 -0.0610052 -0.747766 -0.564574 0.823032 0.767288 -1.45594 -0.0756014 -0.502171 0.0839714 -0.344583 -2.54505 -0.145669 -0.949155 0.241748 -0.713492 32.5334 -0.364853 10.7143 0.615076 6.48778 -20.421 2.83405 -7.98258 2.21127 -4.86637 -56.39 5.05165 -19.3803 4.4695 -11.7136 -18.1876 -0.63455 -6.20616 -0.188484 0.682335 -0.205282 -2.16505 -81.1889 -3.13239 -29.2382 -1.01363 5.15965 -1.08932 -11.2062 -1059.9 7.09533 -350.869 3.06571 -14.4872 2.515 -115.183 -554.958 50.0264 -206.929 20.5849 38.8059 17.2893 -83.8425 -202.22 -843.938 -0.0827405 -0.0523641 -0.734174 -0.543129 0.789197 0.749949 -1.3932 -0.0735041 -0.480782 0.081726 -0.33053 -2.32538 -0.141633 -0.873097 0.235267 -0.663812 31.7887 -0.354436 10.4698 0.598603 6.33967 -19.7513 2.75667 -7.72656 2.15103 -4.71019 -54.4521 4.91265 -18.7174 4.34688 -11.3128 -17.4974 -0.616947 -5.97205 -0.183252 0.664105 -0.199588 -2.0843 -75.739 -3.0456 -27.3604 -0.985542 5.02136 -1.05914 -10.5392 -1033.98 6.89195 -342.3 2.97844 -14.0983 2.44309 -112.378 -537.721 48.6609 -200.572 20.0224 37.7492 16.8172 -81.3091 -195.068 -810.242 0.297439 -0.200722 1.14876 1.29695 1.08624 -1.33254 5.04468 0.0844428 1.77053 0.131787 1.1331 -8.75994 -0.0187551 -2.88568 0.0671911 -1.80109 -47.9012 3.08642 -15.6477 2.33812 -8.73709 46.7511 6.5252 16.522 4.45254 10.4689 -77.1721 -1.58666 -24.6888 -1.12728 -15.1239 64.3037 0.727549 22.203 0.251411 1.16496 0.257665 7.92447 -284.495 -0.413072 -94.1227 -0.13083 1.37296 -0.123623 -30.8335 1496.07 -61.8921 493.029 -19.0593 -45.8879 -19.5756 160.679 1265.21 124.129 439.06 48.3901 84.8986 45.3389 157.89 728.975 1705.36 0.285607 -0.20451 1.1262 1.25357 1.07168 -1.30096 4.87501 0.0821113 1.71151 0.128105 1.09571 -8.72 -0.0182582 -2.87337 0.0651868 -1.79186 -46.7729 3.00082 -15.2808 2.27291 -8.53516 45.3273 6.34397 16.0215 4.32881 10.1532 -75.5938 -1.54491 -24.1915 -1.09807 -14.8175 62.2732 0.707463 21.5049 0.244471 1.13244 0.250553 7.67731 -281.011 -0.402121 -92.982 -0.127372 1.33182 -0.120367 -30.4691 1458.88 -60.175 480.797 -18.5301 -44.6068 -19.0322 156.707 1227.94 120.683 426.16 47.0485 82.5409 44.0814 153.272 706.707 1644.04 -0.0181981 -0.000816349 -0.124975 0.0421791 -0.150178 0.151128 -0.32442 -0.0781923 -0.141335 0.0763331 -0.107716 -0.0403518 -0.125586 -0.0421519 0.388777 -0.134447 4.66711 -0.423337 1.12973 -0.370295 0.693942 1.58499 -0.767215 0.523016 -0.0824496 0.00249087 10.7441 0.0332904 3.20752 0.56403 1.65014 -4.32984 -0.700037 -1.74066 -0.278103 0.673755 -0.250515 -0.774113 -1.36099 -2.70916 -1.07299 -0.948605 8.3858 -0.899062 -0.762665 -130.789 7.42896 -35.7261 1.72032 6.5497 2.54861 -6.78499 44.7434 -14.322 14.8254 -5.48399 -1.37233 -4.68267 4.97038 -51.3439 -154.545 -0.0178915 -0.00126335 -0.121135 0.0406103 -0.145272 0.146757 -0.317226 -0.0760497 -0.138028 0.07423 -0.105106 -0.049369 -0.122139 -0.0443736 0.378087 -0.132788 4.53127 -0.411789 1.09614 -0.360185 0.673313 1.53372 -0.746202 0.506066 -0.0802778 0.000863123 10.421 0.0323625 3.11006 0.548493 1.59918 -4.22616 -0.680854 -1.69795 -0.270479 0.655191 -0.243649 -0.754566 -1.54201 -2.63481 -1.11642 -0.92257 8.15522 -0.874389 -0.766078 -127.053 7.22641 -34.6968 1.67355 6.37094 2.4791 -6.58248 43.3686 -13.9297 14.3695 -5.33372 -1.33639 -4.55443 4.81755 -50.069 -151.099 0.247494 -0.033432 1.32727 0.940287 0.422944 -1.43867 4.34479 -0.111649 1.46175 -0.027697 0.881568 -1.48017 -0.0959597 -0.811194 -0.0205075 -0.677852 -50.7514 -0.889312 -15.8802 -0.0873127 -8.34936 33.5637 -1.05316 11.2917 -0.93796 6.95043 -31.0992 -1.38605 -10.5498 -0.671082 -7.05141 57.25 -0.935661 19.2205 -0.31907 -0.171212 -0.327966 6.48398 -48.4536 -2.08445 -23.0464 -0.703022 -0.464792 -0.67959 -12.3852 1454.99 19.9822 466.031 5.45044 3.95474 6.30247 142.857 898.924 -17.2686 301.722 -5.95411 -14.8993 -5.97026 101.886 670.68 1923.83 0.239637 -0.0353599 1.2938 0.91247 0.416276 -1.40113 4.21695 -0.108648 1.41876 -0.0269846 0.855633 -1.50147 -0.0933774 -0.809712 -0.0200282 -0.671814 -49.4238 -0.865506 -15.4658 -0.0851715 -8.13292 32.6124 -1.02483 10.9717 -0.912799 6.75368 -30.4321 -1.34951 -10.3225 -0.653639 -6.89558 55.6098 -0.910516 18.67 -0.310495 -0.166908 -0.319149 6.29832 -48.4714 -2.02836 -22.8662 -0.684103 -0.453851 -0.661303 -12.1981 1416.47 19.4463 453.708 5.30464 3.85186 6.13353 139.089 873.818 -16.8044 293.296 -5.794 -14.5001 -5.80975 99.0413 651.724 1866.95 0.236253 -0.723285 0.285427 4.72144 5.4523 -3.76755 3.97708 0.083486 1.5596 0.144305 1.06618 -31.5861 0.0467275 -10.3288 -0.126717 -6.13309 -11.9969 4.56041 -2.85258 3.88922 -1.10611 177.621 13.2344 59.4518 4.62128 37.3683 -398.293 -0.276544 -129.363 -1.56166 -78.1466 50.8205 0.740142 18.9858 0.146616 1.27571 0.247269 7.66863 -1024.43 0.794824 -337.42 0.307767 -2.99528 0.258623 -109.809 369.448 -92.0332 100.291 -33.8504 -78.2168 -29.378 17.208 5018.18 271.598 1679.19 89.9844 105.549 92.4622 564.457 579.009 -512.85 0.212892 -0.745214 0.317185 4.55287 5.37145 -3.68483 3.7224 0.0809465 1.46783 0.139947 1.0072 -31.6111 0.0448707 -10.3433 -0.123889 -6.14426 -12.4686 4.42974 -3.04442 3.77605 -1.24018 171.971 12.856 57.5611 4.48471 36.1856 -389.777 -0.270331 -126.622 -1.52284 -76.4901 48.1709 0.717689 18.0426 0.141926 1.23727 0.239745 7.31481 -1015.35 0.760745 -334.52 0.295014 -2.92692 0.247317 -108.926 375.511 -89.3958 103.003 -32.8812 -75.94 -28.5349 18.5997 4865.12 263.849 1627.97 87.4166 102.46 89.8247 547.243 552.298 -565.102 -0.0999005 -0.139109 -0.556729 1.02855 0.821572 -0.423713 -1.74726 0.102194 -0.610285 0.0719433 -0.383258 -5.87654 0.0627256 -2.25615 0.159342 -1.50564 23.6619 0.599679 8.20841 0.112777 4.97232 40.3765 1.4327 12.6216 1.01289 7.90292 -56.1956 1.98406 -18.591 1.44286 -11.0288 -22.8187 0.85536 -7.86943 0.286684 0.582163 0.297541 -2.7801 -184.774 1.23693 -67.8545 0.530866 3.2617 0.471761 -26.7572 -755.722 -14.689 -258.946 -5.39193 -4.67484 -4.74028 -91.0304 1189.91 40.8207 383.394 6.85793 29.4143 11.3592 118.039 -264.602 -1210.51 -0.099716 -0.141495 -0.534727 0.993838 0.808819 -0.415471 -1.72103 0.0992357 -0.600825 0.0698013 -0.377193 -5.84315 0.0608148 -2.23681 0.154741 -1.48987 22.8626 0.581849 7.93288 0.108384 4.80546 39.1295 1.38887 12.2284 0.981732 7.65713 -54.9714 1.92823 -18.1878 1.40195 -10.791 -22.3769 0.830568 -7.71533 0.278357 0.564753 0.288898 -2.7247 -182.339 1.19907 -66.8698 0.514937 3.16745 0.45749 -26.3147 -731.646 -14.2555 -250.722 -5.23362 -4.51762 -4.60042 -88.1553 1154.3 39.6045 371.878 6.63778 28.5357 11.0143 114.461 -258.906 -1186.51 -0.000108 -0.000292336 0.00138315 0.00322615 -0.0253542 0.0114999 -0.00207159 -0.0258027 0.0029245 -0.0611353 0.00186006 -0.0134475 -0.0191999 0.00951942 -0.214333 0.00699264 -0.0527992 0.576462 -0.125639 0.864125 -0.131364 0.122146 -1.15247 0.0426815 -0.53168 -0.000660582 1.77595 -1.38729 -0.445881 -1.58246 -0.790936 -0.0282913 -0.229328 0.0226803 -0.0798104 -0.543376 -0.0741526 0.0282693 -0.442846 -0.412461 0.153069 -0.147316 -4.60448 -0.113614 0.248964 1.49852 -10.859 2.5365 -3.73075 -16.2771 -3.62617 2.24304 3.48162 -21.9272 1.19976 -7.50514 -10.1107 -7.50095 0.421977 -0.339243 -2.0882 -0.000138733 -0.000365755 0.00141638 0.00306469 -0.0245199 0.0111441 -0.00231397 -0.0250895 0.00274321 -0.059446 0.0017478 -0.0148264 -0.018669 0.00867137 -0.208408 0.00644746 -0.0526856 0.560514 -0.122618 0.840218 -0.128011 0.117393 -1.12062 0.0410404 -0.516989 -0.000922281 1.72216 -1.34892 -0.43511 -1.53871 -0.770002 -0.0301721 -0.222989 0.0211607 -0.0776042 -0.528361 -0.0721028 0.027187 -0.468209 -0.401057 0.136273 -0.143243 -4.47719 -0.110473 0.237874 1.48244 -10.5586 2.47488 -3.62754 -15.8268 -3.52585 2.1839 3.35914 -21.3211 1.15781 -7.29767 -9.83137 -7.2936 0.407357 -0.35353 -2.16874 -0.13237 -0.147328 -0.878948 0.727491 1.14316 -0.0776066 -2.35736 0.0583752 -0.814754 0.130037 -0.549882 -6.24864 -0.121315 -2.30907 0.145838 -1.48724 36.1045 0.505602 11.8485 0.462886 6.75206 27.8354 -1.22503 8.53751 -0.794265 5.74141 -75.9456 -6.12306 -25.7968 -2.61903 -15.6775 -31.3707 0.463805 -10.7422 0.137243 1.07239 0.180837 -3.7557 -197.221 -2.58143 -70.5422 -0.773891 2.98419 -0.788584 -26.824 -1113.73 -12.7373 -367.913 -3.4522 -12.1471 -3.4405 -120.352 799.942 -14.6724 254.015 -3.22406 -8.42076 -4.79156 75.3218 -370.743 -1531.39 -0.131587 -0.150072 -0.847904 0.701099 1.12229 -0.0792342 -2.3176 0.0566291 -0.800768 0.126243 -0.539892 -6.2186 -0.118039 -2.29293 0.141642 -1.47482 34.9667 0.490731 11.4742 0.44909 6.53685 26.9447 -1.19506 8.26044 -0.775325 5.55742 -74.1996 -5.95586 -25.2021 -2.54822 -15.3154 -30.7279 0.449814 -10.5207 0.133042 1.04099 0.175409 -3.67742 -194.757 -2.51168 -69.5905 -0.753019 2.89825 -0.767315 -26.417 -1080.05 -12.3667 -356.773 -3.35079 -11.7906 -3.33927 -116.7 775.491 -14.3419 246.201 -3.16277 -8.24619 -4.68628 72.9668 -362.477 -1500.19 -0.00805842 -0.0149256 -0.00820572 0.124698 -0.0131788 -0.130525 -0.141611 -0.0634658 -0.0358175 -0.0840821 -0.00815451 -0.638957 0.0707139 -0.210192 -0.00212823 -0.158337 0.340488 0.698206 0.0456344 0.72497 -0.190244 4.75704 1.01498 1.46836 0.262237 1.03814 0.838475 -1.97998 0.657536 -1.89678 0.491417 -1.84076 -0.549271 -0.517715 -0.195891 -0.727558 -0.195554 -0.105836 -20.1478 1.4672 -6.66103 0.457128 -0.0512596 0.436984 -2.18233 -10.9731 -15.3073 -2.18037 -4.62241 -15.89 -4.70178 0.308387 136.377 20.8399 43.3939 6.99341 5.9904 6.50774 13.0032 -21.1966 -110.079 -0.00849625 -0.0161131 -0.00629397 0.119757 -0.0102377 -0.127854 -0.143369 -0.0617273 -0.0367399 -0.0817776 -0.00909386 -0.654576 0.0687154 -0.215492 -0.0021028 -0.160631 0.294172 0.678496 0.0320019 0.704548 -0.19245 4.59652 0.985857 1.418 0.254335 1.00337 0.72898 -1.92499 0.610433 -1.84414 0.460404 -1.83859 -0.534223 -0.519827 -0.190529 -0.707616 -0.190202 -0.108511 -20.2831 1.42573 -6.708 0.444203 -0.0505373 0.424613 -2.19927 -9.86147 -14.8752 -1.84914 -4.4918 -15.4424 -4.56901 0.391208 132.044 20.2431 42.0048 6.79239 5.81216 6.32052 12.5794 -21.0289 -109.491 0.233344 -0.0691434 1.11993 0.929451 0.826396 -1.38628 3.84137 0.0347106 1.35582 0.101022 0.898797 -3.0716 -0.0180609 -0.866879 0.050354 -0.375906 -49.6755 2.32444 -16.4804 2.02473 -9.49613 33.4836 4.9525 11.846 2.64449 7.75456 -58.3518 -0.0428188 -18.7969 -0.59408 -11.5937 47.5528 0.290687 16.4794 0.101912 0.87633 0.115519 5.91155 -100.026 -0.392228 -29.9748 -0.122457 1.04241 -0.128809 -7.75397 1650.13 -50.0544 548.519 -15.7456 -42.7729 -15.7929 181.789 905.994 93.6786 314.616 34.9722 52.0187 31.8803 112.923 523.599 1554.14 0.223294 -0.0766497 1.09878 0.895932 0.819031 -1.35349 3.7056 0.033747 1.30848 0.0981604 0.868017 -3.18905 -0.0175896 -0.910375 0.048737 -0.406048 -48.5216 2.25986 -16.098 1.96816 -9.27759 32.4183 4.81403 11.4719 2.5696 7.51202 -57.2854 -0.0424268 -18.4599 -0.579454 -11.3833 45.9953 0.282618 15.9429 0.0990837 0.851537 0.112314 5.72111 -101.608 -0.381988 -30.5957 -0.119271 1.00876 -0.125449 -8.02289 1609.42 -48.6635 534.993 -15.3078 -41.5769 -15.3539 177.31 878.455 91.0611 305.087 33.9964 50.5489 30.9899 109.523 507.13 1497.53 0.00322002 0.0086398 -0.011455 -0.037158 0.190641 -0.0815976 0.0604541 0.0208802 0.0201303 0.0485362 0.0114611 0.379512 -0.145782 0.114139 -0.043743 0.0481632 0.44535 -0.499728 0.129446 -0.871306 0.0703712 -1.41027 1.73831 -0.453261 1.2063 -0.280389 -12.9943 0.00944365 -4.17865 -0.0375409 -2.39346 0.828668 0.189171 0.276824 0.0751479 0.439147 0.0700297 0.0905236 12.2115 -3.08851 3.80918 -1.07013 -0.923797 -1.05508 1.0943 -12.7804 9.4573 -3.91883 3.11635 16.5091 2.99579 -1.0634 -40.3439 33.0025 -13.1741 11.3556 22.8939 11.5474 -4.17326 10.0311 59.1366 0.00364695 0.00961402 -0.0122243 -0.0350395 0.183427 -0.0787536 0.0634388 0.0203174 0.0211388 0.0472184 0.0120936 0.394757 -0.141739 0.119568 -0.0425117 0.0519903 0.453666 -0.4858 0.132835 -0.847117 0.0727627 -1.35046 1.69071 -0.433712 1.17328 -0.26832 -12.569 0.00919207 -4.04108 -0.0364034 -2.31404 0.847775 0.184071 0.283294 0.0731142 0.427223 0.068139 0.0928083 12.42 -3.00285 3.886 -1.04045 -0.897792 -1.02582 1.12483 -12.8188 9.19371 -3.94284 3.02947 16.0507 2.91224 -1.07925 -38.831 32.0988 -12.6759 11.0447 22.2673 11.2312 -4.01225 10.133 59.5977 0.11563 0.0911224 0.731135 -0.233822 0.261781 -0.706317 2.0313 -0.161084 0.746612 -0.128329 0.427778 3.84467 -0.0108933 1.1885 -0.0287719 0.643448 -29.7471 -1.19175 -9.88463 -0.543308 -5.85213 -9.59426 2.40668 -4.5526 1.18274 -2.89973 -17.0424 -0.803055 -5.28083 -0.900054 -2.90218 26.7443 -1.3655 9.53713 -0.45947 -1.05411 -0.44265 3.61589 121.399 -0.228844 38.5518 -0.0717084 -0.566656 -0.0754972 11.6899 907.961 26.5635 302.282 8.47378 13.4321 8.80926 100.525 -295.498 47.8061 -126.812 15.5641 22.9419 15.4657 -62.08 312.938 1195.15 0.112848 0.0897111 0.70935 -0.226079 0.25258 -0.685817 1.97816 -0.156509 0.726941 -0.124669 0.416556 3.7605 -0.0105854 1.1631 -0.0279357 0.630187 -28.8837 -1.1579 -9.59767 -0.527776 -5.6821 -9.29982 2.33906 -4.41606 1.14964 -2.8129 -16.502 -0.780306 -5.11175 -0.874474 -2.80815 26.026 -1.32672 9.28016 -0.446419 -1.02402 -0.430072 3.51792 118.484 -0.222375 37.6345 -0.0696813 -0.550158 -0.0733629 11.4173 881.84 25.8093 293.585 8.2331 13.0489 8.55915 97.632 -286.669 46.4633 -123.067 15.1274 22.3003 15.0316 -60.2702 304.424 1163.26 0.00339146 0.00292594 0.0252316 -0.0481183 0.0150302 -0.00991922 0.0578795 0.0319617 0.0231665 0.109474 0.00323677 0.130422 -0.0291805 0.0630286 0.293944 -0.00894994 -1.06366 -0.256774 -0.372776 -0.800881 -0.204461 -1.64598 -1.68255 -0.353169 -0.628503 -0.219648 -1.07465 -0.711208 -0.423147 -0.19434 -0.340625 0.735595 0.270013 0.278145 0.0887478 0.924731 0.0931632 0.114014 4.26952 -0.629993 1.84643 -0.181336 6.35103 -0.188284 0.89433 33.7101 5.4666 11.6284 1.85925 17.0019 1.69618 4.13416 -42.2709 -28.9586 -10.7763 -9.79971 -10.9001 -9.67969 -1.50416 8.29536 36.5945 0.00344242 0.00321221 0.0241899 -0.0465245 0.0140116 -0.00943515 0.0575173 0.0310964 0.0229419 0.106509 0.00339331 0.134785 -0.0283876 0.0639574 0.285984 -0.00711852 -1.02726 -0.249792 -0.360146 -0.779138 -0.19739 -1.59641 -1.6369 -0.341931 -0.611424 -0.212685 -1.02345 -0.691923 -0.404304 -0.189043 -0.326943 0.725846 0.262702 0.274012 0.0863451 0.89969 0.090641 0.112066 4.32443 -0.612874 1.85336 -0.176406 6.17903 -0.183166 0.889147 32.6364 5.31796 11.2598 1.8087 16.5403 1.65005 4.00424 -41.0404 -28.173 -10.4557 -9.53386 -10.6039 -9.41711 -1.45375 8.15655 36.1658 +25 0.0820084 0.118117 0.406031 -0.993305 -0.04869 0.169117 1.48179 -0.0903523 0.510356 -0.0617535 0.336422 5.26581 -0.102758 1.8184 0.0405893 1.18399 -15.1167 -1.22858 -5.19517 -0.742777 -2.79505 -38.1398 2.0725 -13.1173 1.87035 -7.91614 3.96681 -0.115908 -0.577194 0.0937853 -1.20226 19.8287 -0.781855 6.76148 -0.243422 -0.524942 -0.252338 2.35848 172.358 -2.19194 58.8418 -0.718372 0.9247 -0.714285 20.5616 424.397 24.3585 144.616 9.08346 15.355 8.516 50.0911 -1100.84 36.7095 -376.197 12.7119 31.8604 12.4201 -132.035 235.126 1117.96 0.0858892 0.129824 0.381818 -0.952539 -0.0723275 0.171372 1.49537 -0.0877022 0.514479 -0.0598653 0.338178 5.44372 -0.0997709 1.8761 0.0397341 1.21629 -14.4554 -1.19241 -4.97004 -0.719821 -2.66813 -36.83 2.01755 -12.6685 1.82165 -7.64514 4.75783 -0.111496 -0.259625 0.0928234 -0.987497 19.7644 -0.758888 6.73631 -0.236236 -0.508824 -0.244905 2.3475 174.582 -2.12819 59.5479 -0.697422 0.904904 -0.693454 20.7728 408.102 23.6438 139.09 8.81794 14.8851 8.2667 48.1924 -1065.5 35.7398 -364.142 12.3753 31.0374 12.0921 -127.82 232.918 1112.51 -0.000917808 -0.00227235 0.000709023 0.0327772 -0.132628 0.0586428 -0.0171071 -0.000228502 -0.00819453 0.010936 -0.00092944 -0.0996356 0.248682 -0.00305932 0.250269 0.0315716 -0.0321834 -0.312371 -0.00784767 -0.182586 -0.107197 1.24307 -0.586047 0.510295 -0.0774969 0.371836 8.90761 -0.214938 2.52936 -0.108279 1.23039 -0.232048 -0.0024603 -0.0997908 -0.0143278 0.0968714 -0.017653 -0.0498895 -3.18385 5.22431 -0.428507 1.77582 5.25745 1.72904 0.273953 1.00514 6.26329 0.277553 2.23837 3.66203 2.33903 0.0684873 35.4215 -10.8431 13.6799 -5.41209 -1.25118 -4.95546 5.87207 -2.77755 -15.7981 -0.00105726 -0.00259806 0.00106009 0.0315164 -0.128328 0.0568092 -0.0181025 -0.000229989 -0.00846142 0.0106215 -0.00120372 -0.10504 0.241777 -0.00570312 0.243319 0.0290534 -0.03872 -0.303782 -0.010111 -0.177587 -0.105741 1.2019 -0.569964 0.493885 -0.0754737 0.360126 8.63965 -0.209046 2.45222 -0.105324 1.19206 -0.238714 -0.00246181 -0.101428 -0.0139547 0.0940849 -0.0171887 -0.0499989 -3.26718 5.07926 -0.473957 1.72652 5.11145 1.68104 0.247161 1.12614 6.09107 0.319572 2.17679 3.56176 2.27465 0.0832216 34.312 -10.5456 13.2576 -5.26314 -1.21888 -4.81917 5.69455 -2.8173 -16.0089 0.208894 0.0160263 1.21055 0.624415 0.346598 -1.30707 3.79878 -0.120337 1.31324 -0.09936 0.817091 0.725648 -0.0467008 0.31923 -0.0513988 0.186802 -42.8699 -1.51378 -13.4618 -0.838981 -7.02479 24.0246 -0.0714813 7.87609 -0.00447109 4.64665 -24.9176 -0.87026 -8.12689 -0.552886 -4.77662 51.7564 -1.01302 17.6848 -0.341245 -0.839889 -0.363866 6.19044 23.8531 -1.00503 9.62151 -0.309735 -1.10456 -0.352498 4.34155 1139.04 33.4198 365.309 9.03326 18.9734 10.1232 112.349 692.749 1.05859 228.624 -0.200807 2.62568 -0.112731 74.3418 626.637 1831.15 0.204504 0.0187029 1.17496 0.61015 0.331933 -1.27004 3.70702 -0.116999 1.28138 -0.096606 0.797201 0.773036 -0.045405 0.332929 -0.0499598 0.195182 -41.6548 -1.47169 -13.0793 -0.815598 -6.82373 23.4224 -0.06897 7.679 -0.00372377 4.5306 -24.0498 -0.845965 -7.84238 -0.537442 -4.60853 50.4521 -0.984881 17.2382 -0.331773 -0.816583 -0.353772 6.03356 24.6519 -0.977142 9.84248 -0.301132 -1.07364 -0.342723 4.38444 1107.16 32.494 355.073 8.78197 18.447 9.8422 109.194 674.87 1.04048 222.728 -0.191588 2.56605 -0.105999 72.4282 610.518 1786.72 0.0142454 0.0113013 0.109219 -0.197694 0.0828583 -0.0557506 0.238934 0.0245474 0.0665678 0.0670962 0.0438166 0.492385 0.113389 0.14345 0.307608 0.15336 -4.73354 -0.038891 -1.60318 -0.164865 -0.892449 -7.16475 0.106903 -2.39018 -0.0705903 -1.09338 -5.67898 0.720634 -2.37761 0.242232 -1.55686 2.99695 0.205514 0.890269 0.0665058 0.563372 0.0638112 0.225723 15.9387 2.43632 4.87074 0.796026 6.61424 0.796781 1.34002 154.015 0.963252 51.9453 0.290762 3.74296 0.396819 17.6846 -194.835 1.45901 -65.2003 0.415736 -1.73403 0.89172 -22.023 33.3897 145.054 0.0140978 0.0116206 0.10557 -0.191709 0.0795634 -0.0538666 0.234393 0.0238716 0.0654156 0.0652522 0.0430208 0.492359 0.110264 0.144017 0.299141 0.151851 -4.58915 -0.0377863 -1.55434 -0.160274 -0.865041 -6.95749 0.104026 -2.32101 -0.0685759 -1.06123 -5.48765 0.700788 -2.3004 0.23561 -1.50688 2.93139 0.199856 0.871424 0.0646747 0.547888 0.0620543 0.221406 15.7903 2.36916 4.83357 0.774084 6.43219 0.774819 1.33552 149.467 0.935989 50.4123 0.282496 3.63876 0.385645 17.1632 -189.287 1.42007 -63.3431 0.404738 -1.68498 0.867561 -21.3955 32.6116 141.999 0.297154 -0.200504 1.14755 1.29546 1.08698 -1.33208 5.03979 0.112679 1.75946 0.127427 1.1498 -8.75076 0.0270514 -2.67936 0.00936971 -1.52716 -47.851 3.06125 -16.0626 2.31273 -9.08372 46.6973 6.07602 16.4252 3.87965 10.3524 -77.2251 -2.07111 -25.519 -1.34439 -15.57 64.2412 0.967739 22.1018 0.336734 1.12783 0.336275 7.82205 -284.201 0.574881 -89.6406 0.200402 0.125952 0.203598 -26.5336 1494.5 -61.3708 501.487 -19.7897 -45.3624 -19.8292 169.21 1263.75 116.013 437.149 45.6534 74.5522 42.9309 156.34 728.266 1703.74 0.285321 -0.204319 1.12504 1.2521 1.07243 -1.30053 4.87018 0.109572 1.70072 0.123865 1.11193 -8.71153 0.0262908 -2.67287 0.00895223 -1.52555 -46.7245 2.97634 -15.6844 2.24821 -8.87237 45.2746 5.90711 15.9272 3.77164 10.0399 -75.6466 -2.01607 -24.9993 -1.30922 -15.2516 62.2118 0.94106 21.4063 0.327451 1.09632 0.327005 7.57763 -280.734 0.558712 -88.6263 0.194767 0.119038 0.197872 -26.2882 1457.37 -59.668 489.026 -19.2404 -44.0957 -19.2789 165.005 1226.52 112.79 424.3 44.3868 72.4784 41.7395 151.764 706.012 1642.43 -0.0253003 -0.00139299 -0.172898 0.057894 -0.20557 0.207335 -0.450912 0.0321588 -0.111281 0.0584985 -0.0361956 -0.066525 0.173471 0.0637374 0.242119 0.106193 6.45724 -0.484549 2.22606 -0.10824 1.47479 2.17598 0.423378 0.597626 0.271975 0.583911 14.7086 -1.08424 4.76149 -0.72698 3.26706 -6.01752 0.279021 -1.66212 0.126035 0.513335 0.111468 -0.3192 -2.22182 3.74155 1.11222 1.3283 5.22206 1.22299 1.60062 -180.96 8.38788 -61.8208 2.72303 1.51051 2.79867 -21.3361 61.4314 8.15106 18.087 3.66809 5.37071 3.00896 4.45056 -71.3534 -215.571 -0.0248474 -0.00194266 -0.167638 0.0557899 -0.198946 0.201363 -0.440676 0.0312678 -0.108945 0.056884 -0.0356385 -0.0773793 0.168699 0.0577529 0.235457 0.100726 6.2703 -0.471341 2.1617 -0.105347 1.43231 2.10653 0.411661 0.577974 0.264384 0.565914 14.2695 -1.05446 4.61898 -0.707053 3.17026 -5.87132 0.271289 -1.62286 0.12255 0.499167 0.108383 -0.312588 -2.43434 3.63863 0.990344 1.29177 5.07837 1.18935 1.52612 -175.81 8.15938 -60.0625 2.64884 1.47052 2.72242 -20.7297 59.5613 7.92552 17.5292 3.56678 5.22093 2.92576 4.3079 -69.5631 -210.65 0.246784 -0.0332698 1.32303 0.936298 0.42921 -1.43731 4.3324 -0.00104204 1.51943 0.0108427 0.969822 -1.47262 0.0388642 -0.32531 -0.0211323 -0.203762 -50.5891 0.635062 -15.8053 0.829345 -8.21871 33.4216 -1.22699 11.511 -0.603215 7.00977 -31.5571 1.90332 -10.4179 1.19727 -6.3862 57.0871 0.0362189 19.7093 0.0163328 0.167268 -0.0295592 7.02612 -48.2024 0.83741 -12.4874 0.296629 -0.478224 0.201063 -1.69065 1450.33 -9.15762 464.081 -4.68849 -13.5696 -3.50017 141.826 895.119 -20.3794 305.215 -7.33683 -8.92894 -6.89354 106.23 668.773 1918.63 0.238966 -0.0351546 1.28963 0.908627 0.422291 -1.39979 4.20506 -0.00103749 1.47493 0.0105113 0.94153 -1.4931 0.0377931 -0.336652 -0.0206347 -0.210365 -49.2651 0.617562 -15.3927 0.806649 -8.00564 32.4748 -1.19395 11.1853 -0.587121 6.81155 -30.8747 1.85072 -10.1932 1.1641 -6.2478 55.4527 0.0350291 19.146 0.0158196 0.162404 -0.0288283 6.82593 -48.2048 0.814327 -12.5858 0.28846 -0.466891 0.195486 -1.79087 1411.93 -8.90392 451.804 -4.55955 -13.1976 -3.40349 138.084 870.129 -19.8309 296.699 -7.13923 -8.69149 -6.708 103.269 649.882 1861.98 0.249 -0.302753 0.728637 2.2835 2.90947 -2.12259 4.24244 0.410803 1.46372 0.264638 0.935039 -13.1932 0.206179 -4.40175 0.0149806 -2.63508 -29.7281 3.98666 -9.74167 1.95608 -5.36102 85.9497 -1.49288 28.5539 2.73704 18.0213 -212.306 -0.0608475 -71.6563 -0.783198 -43.2381 54.433 3.54763 18.6133 1.18634 2.31021 1.2127 6.53026 -427.595 4.34868 -142.72 1.45821 0.210377 1.46809 -47.6095 906.685 -79.6243 299.817 -25.6986 -37.9433 -26.6458 97.9001 2428.7 -17.4052 808.648 -6.48887 60.5182 -6.26132 269.158 621.441 982.969 0.236063 -0.309352 0.722506 2.20663 2.85377 -2.07138 4.07275 0.39927 1.40565 0.257137 0.898512 -13.1489 0.20023 -4.38711 0.0143106 -2.6267 -29.187 3.87422 -9.56693 1.89985 -5.27041 83.3041 -1.45453 27.6744 2.65795 17.4685 -207.311 -0.0596862 -69.9674 -0.763046 -42.219 52.4745 3.44803 17.9463 1.15304 2.24476 1.17865 6.29812 -422.634 4.22313 -141.066 1.41605 0.199082 1.42568 -47.0604 887.244 -77.3783 293.423 -24.9728 -36.851 -25.8942 95.8382 2356.27 -16.9819 784.528 -6.32861 58.7785 -6.10761 261.125 600.334 931.771 -0.0944044 -0.132916 -0.498909 1.00593 0.433968 -0.280237 -1.65249 0.0836761 -0.461664 0.0205677 -0.25707 -5.62204 0.0690255 -1.76639 -0.0447727 -1.01469 21.1929 0.92685 6.82418 0.477124 3.98125 39.4834 0.54341 12.2658 0.105582 7.88767 -29.7782 1.06722 -10.5526 0.873762 -6.45719 -21.5868 0.696222 -6.44098 0.232268 0.138134 0.245481 -1.64067 -176.846 1.37157 -56.7532 0.542403 -0.99807 0.483505 -17.4666 -676.744 -21.462 -220.638 -7.1701 -12.2021 -7.25546 -70.3792 1163.54 23.0588 373.391 1.13731 11.3685 6.31039 114.605 -250.351 -1150.28 -0.0945368 -0.135867 -0.478127 0.97148 0.43271 -0.276239 -1.63033 0.0812304 -0.456841 0.0198565 -0.254829 -5.60396 0.0669286 -1.7635 -0.0436668 -1.01431 20.4543 0.899793 6.58457 0.462451 3.84043 38.2542 0.524248 11.8801 0.0996633 7.64077 -29.3157 1.03705 -10.3818 0.848758 -6.35176 -21.1918 0.675835 -6.33102 0.225446 0.133091 0.238276 -1.61859 -174.803 1.32974 -56.1365 0.526085 -0.973208 0.468839 -17.3034 -654.698 -20.8375 -213.426 -6.96153 -11.8324 -7.04472 -68.0621 1128.53 22.3355 362.106 1.07562 10.992 6.1052 111.106 -245.16 -1128.59 0.00215513 0.00599449 -0.0291656 -0.0649895 0.527153 -0.242133 0.0409989 0.012947 0.0106498 0.0231977 0.0011133 0.273274 0.0599719 0.0884811 0.0996154 0.0383658 1.11104 -0.118204 0.433289 -0.103132 0.33103 -2.46228 -0.063901 -0.844159 0.553252 -0.571333 -36.9319 0.780806 -12.4699 0.404996 -7.65715 0.558516 0.115309 0.159698 0.0405094 0.207155 0.0402403 0.0367251 8.97456 1.28861 2.93748 0.434165 2.14478 0.443719 0.951083 -31.5115 2.19875 -11.7223 0.654717 1.88577 0.68129 -4.7521 -70.2002 -1.50743 -23.8816 -0.896854 10.2959 -0.937652 -8.30166 6.68913 41.7461 0.00269306 0.00727302 -0.0296256 -0.0619119 0.510215 -0.234767 0.0451754 0.0125956 0.0121346 0.0225832 0.00216026 0.296743 0.0583163 0.0963964 0.0969089 0.0435385 1.10418 -0.114871 0.429333 -0.10015 0.326842 -2.3698 -0.0618297 -0.81265 0.538198 -0.55057 -35.8278 0.759336 -12.0974 0.394036 -7.42869 0.590265 0.11218 0.171094 0.0394097 0.201667 0.0391469 0.041034 9.39285 1.25304 3.07883 0.42218 2.08651 0.43147 0.999268 -31.0896 2.13674 -11.5494 0.63619 1.83118 0.662039 -4.67201 -67.7946 -1.45995 -23.0657 -0.870094 10.0159 -0.909781 -8.01978 6.92356 43.0421 -0.11165 -0.128368 -0.686223 0.710675 0.276719 0.163776 -1.99153 0.0900768 -0.607861 0.0329197 -0.27667 -5.46029 -0.130016 -1.57451 0.0781426 -0.719144 28.1664 0.91929 8.98339 0.964208 4.71753 27.1852 -4.88407 9.82909 -2.15206 6.23188 -18.5372 -4.95474 -6.16686 -2.88755 -3.42019 -26.5165 0.752714 -8.36742 0.251353 0.224547 0.27711 -2.43226 -172.503 -2.75901 -52.4066 -0.914037 1.57425 -0.897074 -14.0282 -868.641 -20.736 -281.596 -6.69301 -21.8854 -6.61228 -88.4672 781.19 -85.0344 276.646 -28.0493 -34.6141 -28.5089 102.933 -313.458 -1309.35 -0.111697 -0.132245 -0.65992 0.684193 0.280804 0.155126 -1.96418 0.0874411 -0.60037 0.0317982 -0.274714 -5.46483 -0.126505 -1.58297 0.0758074 -0.730562 27.2361 0.892883 8.68431 0.93644 4.55616 26.3019 -4.75311 9.51263 -2.09578 6.03208 -18.4132 -4.82012 -6.12647 -2.80946 -3.40403 -26.0283 0.730619 -8.21842 0.243955 0.21647 0.268978 -2.39293 -170.99 -2.6845 -52.0465 -0.889334 1.52707 -0.872851 -14.0055 -841.492 -20.1422 -272.762 -6.50133 -21.2574 -6.42267 -85.6693 757.054 -82.7619 268.136 -27.3029 -33.7193 -27.7492 99.7898 -306.956 -1285.3 0.00440329 0.00814979 0.00460351 -0.0683121 0.00632712 0.0715259 0.0773729 -0.0254932 0.0245203 -0.0205208 0.0215703 0.348857 0.265646 0.105252 0.216037 0.0635216 -0.191333 0.222348 -0.0359245 0.488189 -0.0316461 -2.60606 0.837732 -0.843375 0.618821 -0.517249 -0.39975 -4.5877 0.586813 -2.54798 0.529465 1.00572 -0.217786 0.325468 -0.0937891 -0.174529 -0.0947516 0.105122 11 5.53883 3.43855 1.77286 4.50544 1.82695 0.986868 6.16984 -4.85102 1.45145 -1.32388 -10.6708 -1.47221 0.0483419 -74.7122 15.2481 -24.5182 6.4295 11.3057 5.45596 -7.87132 11.5808 60.1231 0.00464104 0.00879519 0.00355937 -0.0656105 0.00475016 0.0700584 0.0783209 -0.0247688 0.0248823 -0.0199306 0.0216047 0.357324 0.258271 0.10839 0.210044 0.0653995 -0.165961 0.216314 -0.0281976 0.47474 -0.0266844 -2.51822 0.814902 -0.81474 0.60193 -0.499653 -0.34174 -4.45998 0.58616 -2.477 0.524167 1.00443 -0.211596 0.3254 -0.091131 -0.169507 -0.0920667 0.105255 11.0726 5.38506 3.46928 1.72364 4.38045 1.77622 1.00167 5.5594 -4.71939 1.26383 -1.28812 -10.3768 -1.4323 -0.00274021 -72.3402 14.833 -23.737 6.25409 10.9974 5.30748 -7.61854 11.4883 59.7966 -0.273023 0.0820717 -1.32394 -1.1348 -0.616362 1.46226 -4.4937 -0.0500911 -1.49327 -0.0760527 -0.926319 3.65007 0.0378642 1.35235 0.0538882 0.901679 58.7295 -2.71967 19.3336 -2.18822 11.1164 -40.8811 -4.78836 -13.7756 -2.11694 -8.81746 43.6534 0.814502 14.7567 0.839923 9.48096 -55.6245 -0.418439 -18.51 -0.14099 -0.677032 -0.151084 -6.14513 118.906 0.818268 42.5525 0.261164 1.20312 0.270944 16.1429 -1950.95 58.5484 -645.181 18.5992 46.0199 18.4639 -211.569 -1106.15 -91.6607 -371.711 -34.7962 -43.4415 -32.1839 -125.63 -612.456 -1813.78 -0.261056 0.091362 -1.29937 -1.09383 -0.618285 1.42861 -4.33316 -0.0487021 -1.43987 -0.0738609 -0.893412 3.79753 0.0368534 1.39779 0.0526856 0.926544 57.3749 -2.64408 18.8889 -2.12696 10.863 -39.5795 -4.65395 -13.3375 -2.05613 -8.53906 43.115 0.793029 14.5722 0.818919 9.35364 -53.7884 -0.406837 -17.8987 -0.137081 -0.657582 -0.146895 -5.94198 120.955 0.796419 43.1558 0.2542 1.17603 0.263711 16.2905 -1903.03 56.9207 -629.351 18.082 44.7305 17.9504 -206.391 -1072.51 -89.0905 -360.413 -33.8224 -42.1997 -31.2825 -121.815 -593.074 -1746.87 0.0226435 0.0381743 0.049692 -0.420316 -0.00323797 0.391538 0.420699 0.0310363 0.127723 0.0217451 0.0728956 1.68649 0.221734 0.550033 0.223352 0.32511 -1.83274 -0.534582 -0.633233 -0.342249 -0.249963 -16.0176 -0.0925423 -5.01339 0.136959 -2.96897 0.395852 -1.0655 -0.0042808 -0.277501 -0.0917909 5.74752 0.285572 1.80844 0.0892729 0.205161 0.0775044 0.526157 54.3647 4.71735 17.8684 1.58672 4.75447 1.56764 5.78914 51.6751 10.2616 17.7248 3.81095 6.61799 3.85042 6.28894 -458.846 -4.4249 -147.266 0.141118 0.682361 -0.808465 -45.1225 69.4607 331.943 0.0246791 0.0433757 0.0427224 -0.403079 -0.0132257 0.38379 0.43309 0.0302487 0.132266 0.0212557 0.0757782 1.7726 0.215721 0.579103 0.217314 0.342734 -1.67589 -0.519117 -0.579857 -0.332044 -0.220714 -15.4678 -0.0881127 -4.83874 0.134548 -2.8647 0.729258 -1.03605 0.110706 -0.26932 -0.020249 5.80542 0.278313 1.83131 0.0870151 0.200498 0.0755807 0.536307 55.6779 4.58941 18.3138 1.5437 4.62593 1.52514 5.94261 48.2318 9.96484 16.5541 3.70121 6.42092 3.73959 5.88226 -444.124 -4.26694 -142.508 0.150017 0.689685 -0.773713 -43.6408 69.497 333.579 -0.183307 -0.132488 -1.2744 0.0929077 1.21203 0.532144 -3.21496 0.123131 -1.03538 0.0646322 -0.578781 -5.56155 0.0252888 -1.70722 0.0746081 -0.929948 51.8807 0.806279 16.6487 0.556826 9.73033 3.82684 1.03255 0.904492 0.57165 1.2143 -79.0186 0.0442871 -27.9914 0.328213 -17.6712 -42.3056 1.00471 -13.8033 0.387872 0.453513 0.366949 -4.40072 -175.314 0.531455 -55.415 0.176733 1.51366 0.180539 -16.4684 -1583.84 -20.4401 -515.279 -5.29137 -15.4769 -6.63745 -163.143 118.015 21.8629 31.9109 7.77601 12.2844 7.61052 5.53774 -494.888 -1848.97 -0.17772 -0.127769 -1.23934 0.0912355 1.17627 0.517562 -3.12055 0.119671 -1.00493 0.0628348 -0.561702 -5.38389 0.0245744 -1.65212 0.0725194 -0.899546 50.434 0.783644 16.1847 0.541243 9.4593 3.73829 1.0037 0.885557 0.555767 1.18408 -76.7365 0.0430845 -27.1838 0.319063 -17.1618 -41.0788 0.976485 -13.4028 0.37697 0.440951 0.35664 -4.27285 -169.929 0.516441 -53.705 0.17174 1.47129 0.175438 -15.9547 -1539.48 -19.8655 -500.85 -5.1429 -15.0426 -6.4509 -158.578 115.083 21.2518 31.1452 7.55886 11.9428 7.39789 5.42798 -480.63 -1795.14 0.0543294 0.0367616 0.471763 0.395455 -0.465906 -0.528481 0.910192 0.0942065 0.30035 0.0588388 0.179486 1.54111 0.458003 0.519947 0.210817 0.331387 -20.0046 -0.00306203 -6.42299 0.593706 -4.0946 13.5183 4.04251 4.68381 3.15576 2.79482 33.5269 1.90758 11.3541 1.0921 6.69811 11.4967 0.797857 3.81026 0.263887 0.503656 0.26305 1.25179 49.4291 9.89874 16.6203 3.276 4.56438 3.30828 5.63841 635.241 0.723597 206.677 -0.236306 -11.4222 0.22808 65.4979 347.09 70.3729 119.026 23.9045 55.1575 23.0885 41.7654 129.25 531.274 0.0511716 0.0314526 0.463202 0.381319 -0.44607 -0.516699 0.871296 0.0916443 0.287453 0.0572186 0.171741 1.40618 0.445566 0.474748 0.205046 0.303662 -19.5518 -0.00325659 -6.27876 0.577138 -4.0017 13.0934 3.93239 4.53721 3.06968 2.70716 32.3578 1.85573 10.9594 1.06215 6.46408 11.065 0.776158 3.66683 0.256709 0.48979 0.255894 1.2044 46.0769 9.62995 15.4979 3.18704 4.43943 3.21844 5.26084 619.917 0.709859 201.707 -0.227918 -11.1026 0.223826 63.934 336.681 68.4561 115.463 23.2533 53.6532 22.4596 40.5197 124.733 510.235 +26 -0.0421601 -0.0253496 -0.320222 0.363399 -0.260156 0.240724 -0.753311 -0.103913 -0.207012 -0.037098 -0.0357279 -1.12895 -0.24544 -0.170378 -0.123307 0.170059 11.994 -0.285682 3.87977 -0.59316 2.31139 13.974 -0.0679679 5.52434 -0.0127811 3.74514 18.661 -1.58786 7.22605 -1.12783 4.67488 -10.0437 -0.930955 -2.96012 -0.325089 -0.340257 -0.305273 -0.71872 -36.9399 -5.30661 -7.87114 -1.80873 -2.67335 -1.7333 0.386058 -337.406 4.32304 -110.424 1.26836 10.0028 1.28992 -35.375 403.535 -0.129532 151.739 0.15942 1.28398 0.247446 62.5805 -118.88 -442.781 -0.042271 -0.0277546 -0.308686 0.350599 -0.247794 0.232644 -0.743819 -0.101078 -0.205075 -0.0361122 -0.0370322 -1.16484 -0.238696 -0.188055 -0.119958 0.151889 11.6123 -0.278265 3.75573 -0.577297 2.23727 13.535 -0.0665605 5.35387 -0.013036 3.63088 17.9592 -1.54429 6.96403 -1.09704 4.50819 -9.86664 -0.905547 -2.91191 -0.316213 -0.331204 -0.296944 -0.710109 -37.3684 -5.16082 -8.13722 -1.75904 -2.60075 -1.68569 0.213867 -327.143 4.21251 -107.058 1.23642 9.73629 1.25727 -34.2916 391.37 -0.134982 147.204 0.152068 1.23683 0.237532 60.7349 -116.487 -435.831 -0.184569 -0.129085 -1.27243 0.0717922 1.09948 0.559217 -3.29607 -0.0273079 -1.11447 0.0711542 -0.678353 -5.45662 0.106979 -2.10999 0.092441 -1.47774 50.9682 -0.243121 17.1718 0.0570963 9.82162 2.70399 2.64098 1.46874 1.58353 1.28494 -74.013 1.89854 -24.3475 1.45101 -14.703 -44.0949 -0.321745 -14.8811 -0.113308 0.522047 -0.0903571 -5.09682 -172.319 2.19323 -63.5986 0.794356 1.87707 0.823365 -25.1605 -1531.75 -0.240815 -514.556 1.63527 -5.60007 0.717088 -174.14 76.8723 50.8642 36.5178 18.9452 30.5898 18.1339 19.8595 -524.207 -1891.32 -0.180722 -0.128501 -1.23429 0.0670893 1.07378 0.54211 -3.21599 -0.0266109 -1.08738 0.0690945 -0.661853 -5.36826 0.103953 -2.07251 0.0898059 -1.44942 49.4974 -0.236952 16.6765 0.0550127 9.53753 2.57743 2.56642 1.41061 1.53864 1.23853 -72.1216 1.84535 -23.7261 1.41039 -14.3276 -42.973 -0.31336 -14.5023 -0.110353 0.506798 -0.0880458 -4.96698 -168.863 2.13115 -62.2767 0.771906 1.82351 0.800114 -24.6107 -1488.12 -0.222639 -499.902 1.59377 -5.43474 0.700989 -169.182 73.7599 49.4286 35.1742 18.4109 29.7229 17.6221 19.1956 -510.569 -1843.87 -0.0121627 -0.0223283 -0.0135296 0.194161 -0.0174303 -0.202204 -0.228333 -0.0916577 -0.0809941 -0.0943171 -0.0500285 -1.00592 -0.158407 -0.358374 -0.220472 -0.236485 0.450817 1.40657 0.204261 1.00617 0.0821939 7.4284 0.911056 2.44855 -0.150337 1.50029 1.13936 0.873199 0.678408 0.259977 0.559778 -3.14332 -0.837007 -1.09248 -0.263661 -0.860077 -0.278133 -0.393613 -33.0139 -3.42152 -11.5045 -1.10656 -4.76321 -1.14711 -4.16481 -11.7271 -24.9844 -4.86849 -8.79834 -17.8662 -8.62887 -2.26599 213.794 18.2547 70.8105 6.35377 -2.0552 5.98047 23.2721 -38.2535 -192.695 -0.0134611 -0.0255938 -0.00997887 0.185412 -0.0104748 -0.198393 -0.236902 -0.0892247 -0.0837226 -0.0917968 -0.0516565 -1.06208 -0.154112 -0.376479 -0.214502 -0.246803 0.38215 1.36721 0.179854 0.978109 0.0682919 7.15939 0.885498 2.35956 -0.147013 1.44599 0.874454 0.84869 0.581804 0.252438 0.497534 -3.1919 -0.814786 -1.10751 -0.256666 -0.837092 -0.27075 -0.397849 -33.917 -3.32874 -11.7923 -1.07655 -4.63422 -1.116 -4.25195 -10.4085 -24.2853 -4.40199 -8.55228 -17.3679 -8.38754 -2.09242 206.686 17.7432 68.4522 6.17574 -2.01408 5.81274 22.4941 -38.4294 -194.327 0.240284 -0.0729146 1.09807 0.912242 0.876571 -1.29547 4.00066 -0.0252273 1.32849 0.09434 0.824911 -3.21206 0.00746576 -1.26357 0.0066965 -0.871214 -47.7417 0.487696 -15.211 1.24006 -8.48781 33.027 2.85071 11.671 1.88004 7.30918 -60.4689 0.807173 -20.7845 0.163528 -13.2595 50.0574 -0.201571 16.6514 -0.0734649 0.839689 -0.0657326 5.51783 -104.349 0.155887 -38.9395 0.0712112 0.0996107 0.0733669 -15.8086 1555.01 -9.37751 503.663 -3.55025 -25.2418 -2.82698 158.449 897.813 53.9004 312.289 19.0725 36.1818 18.2571 111.898 557.019 1616.43 0.230816 -0.0782128 1.07517 0.880913 0.864093 -1.26376 3.8666 -0.0245445 1.28393 0.0916642 0.797382 -3.28048 0.00723997 -1.28111 0.00631538 -0.878701 -46.5852 0.473874 -14.8451 1.20535 -8.28609 32.0043 2.77126 11.3114 1.82741 7.08452 -59.2033 0.784576 -20.3461 0.158336 -12.9755 48.4788 -0.19612 16.1261 -0.071474 0.815913 -0.0639539 5.34355 -104.844 0.151161 -38.991 0.0691072 0.092644 0.0711972 -15.7486 1515.61 -9.11081 490.936 -3.44948 -24.5344 -2.74634 154.47 871.023 52.3989 302.993 18.5411 35.1698 17.7485 108.579 540.003 1560.91 0.00163435 0.00458041 -0.00759569 -0.00374522 0.0433513 -0.0168706 0.0287781 0.0128836 0.00935733 0.0207119 0.0047314 0.203827 -0.0800101 0.0661632 -0.0457939 0.0368993 0.321916 -0.915832 0.0887756 -1.1606 0.0604621 -0.130833 1.56876 -0.0398847 0.697453 -0.0320664 -3.05215 0.114201 -1.14894 0.123807 -0.764798 0.371347 0.109652 0.121849 0.0386073 0.176451 0.0358222 0.0393483 6.66153 -1.72544 2.18287 -0.596812 -0.985868 -0.585078 0.702946 -10.1081 19.0406 -2.99052 6.49659 24.1308 6.24441 -0.756567 -3.50299 28.3004 -1.10145 9.80856 12.5774 9.80192 -0.325163 4.23541 28.5888 0.00181487 0.00502611 -0.00793848 -0.00316416 0.0412235 -0.0160999 0.0299054 0.0125308 0.00974061 0.0201473 0.00498782 0.210556 -0.0778127 0.0684591 -0.044527 0.0383583 0.324551 -0.890638 0.0901851 -1.12868 0.0611324 -0.118609 1.52583 -0.0359043 0.678401 -0.029446 -2.93517 0.111177 -1.10631 0.120515 -0.737118 0.377464 0.106649 0.12395 0.0375499 0.171641 0.0348412 0.0400892 6.74448 -1.67805 2.21164 -0.580421 -0.958594 -0.569009 0.71327 -10.0693 18.5168 -2.98847 6.31789 23.467 6.07263 -0.762783 -3.251 27.5259 -1.01912 9.54013 12.2338 9.53364 -0.298781 4.25789 28.6959 -0.0993469 -0.134552 -0.576133 1.02151 0.810361 -0.399482 -1.79758 0.0608395 -0.591355 0.056411 -0.384295 -5.98885 0.0880737 -2.14054 0.0927777 -1.44704 21.3948 0.361807 7.41639 0.322322 4.33814 38.3402 -0.206214 12.3748 0.19315 7.34367 -58.559 0.971356 -18.5775 1.77608 -10.6114 -24.1087 0.513091 -7.97942 0.177608 0.474385 0.160388 -2.61675 -195.76 1.87276 -68.3956 0.626213 1.9512 0.587191 -24.8512 -598.435 -8.95914 -205.21 -4.25088 -7.71088 -3.56793 -72.1991 1081.89 -0.775748 353.265 -0.74043 8.00198 -0.880935 112.698 -286.58 -1324.22 -0.103555 -0.147689 -0.545718 0.97874 0.816048 -0.396365 -1.80986 0.0589573 -0.595762 0.0546555 -0.38626 -6.18742 0.0855062 -2.20293 0.0899553 -1.48027 20.5344 0.348849 7.1212 0.31115 4.16293 37.0098 -0.20294 11.9423 0.184484 7.08598 -57.9513 0.944192 -18.4016 1.72588 -10.5212 -23.9945 0.497121 -7.94379 0.172098 0.459524 0.155345 -2.60664 -198.214 1.81812 -69.1308 0.607925 1.89169 0.569991 -25.0423 -576.899 -8.65661 -197.864 -4.1162 -7.45574 -3.45114 -69.6389 1046.95 -0.79949 341.816 -0.735038 7.71885 -0.871741 109.018 -283.58 -1316.53 -0.000198859 -0.00056984 0.00286653 0.0061495 -0.0511221 0.0236616 -0.00375291 -0.022 -0.00352598 -0.050418 -0.00560292 -0.0262663 -0.0553548 -0.0180455 -0.231245 -0.0305787 -0.110776 0.348106 0.0326585 0.410011 0.0698838 0.218581 -0.950225 0.0723779 -0.657986 0.0666442 3.74377 -1.88146 1.53585 -1.47161 1.13145 -0.0506032 -0.193376 -0.0368776 -0.0616384 -0.443136 -0.0668056 -0.0253891 -0.870833 -1.19971 -0.491753 -0.381236 -5.01179 -0.415937 -0.298837 3.18696 -6.64558 -0.26552 -2.37274 -7.83011 -2.27019 -0.989577 5.84589 -16.9599 1.94149 -5.51399 -11.7389 -5.75772 0.643047 -0.599565 -3.91213 -0.000251346 -0.000697122 0.0029147 0.00586523 -0.0494952 0.0229472 -0.00415981 -0.021405 -0.00360046 -0.0490536 -0.00555401 -0.0286476 -0.0538556 -0.018589 -0.224982 -0.030371 -0.110178 0.338657 0.0309676 0.398888 0.0674949 0.210557 -0.924484 0.0697147 -0.640168 0.0644154 3.63346 -1.83052 1.49128 -1.43177 1.09901 -0.0537014 -0.188146 -0.0373724 -0.0599716 -0.431144 -0.0649987 -0.025202 -0.914265 -1.16722 -0.500803 -0.370911 -4.87605 -0.404671 -0.29822 3.14655 -6.4652 -0.242924 -2.30834 -7.61769 -2.20857 -0.957572 5.64995 -16.5005 1.87634 -5.36462 -11.421 -5.60175 0.621424 -0.622595 -4.04498 0.0871614 0.122009 0.453744 -0.966072 -0.137796 0.13521 1.51457 -0.0625423 0.435363 -0.0345875 0.249906 5.37927 -0.0857135 1.51542 -0.0724905 0.835398 -18.3072 -1.03966 -5.9998 -0.732271 -3.38537 -36.3171 2.49501 -12.1963 1.68197 -7.27271 10.4009 -0.627098 2.71057 -0.239087 1.32019 19.5601 -0.526409 5.94042 -0.163643 -0.281192 -0.17349 1.57111 175.007 -1.80815 52.4031 -0.654894 -1.51365 -0.637432 13.4179 556.28 21.8982 183.949 7.91354 15.9392 7.74726 60.4363 -1025.79 42.4954 -344.014 13.143 27.931 13.7584 -116.17 224.039 1105.9 0.0894247 0.130391 0.42997 -0.928804 -0.153891 0.137701 1.51256 -0.0607388 0.43673 -0.0335294 0.251121 5.48281 -0.0831679 1.55786 -0.070271 0.863107 -17.5709 -1.00969 -5.75648 -0.710534 -3.24478 -35.1096 2.428 -11.7911 1.6372 -7.03055 10.8366 -0.609187 2.87759 -0.231092 1.42979 19.3594 -0.511221 5.89053 -0.158911 -0.272548 -0.168475 1.56646 175.582 -1.75438 52.7642 -0.63546 -1.46718 -0.618508 13.6538 536.183 21.2678 177.276 7.6858 15.468 7.52454 58.2267 -993.511 41.3588 -333.193 12.7927 27.1925 13.391 -112.518 220.746 1093.68 0.338223 -1.7076 -2.79607 1.67916 4.98374 2.24796 5.88819 0.661697 2.18063 0.938228 1.64735 -71.2523 0.244435 -22.8976 0.208054 -13.7098 119.256 -2.37354 39.7259 -2.07408 24.0724 66.0722 4.16614 27.8347 1.42971 20.6019 -339.634 -0.768868 -110.173 -0.761927 -65.1565 76.78 5.85723 27.5572 2.35356 8.29444 2.34814 10.5625 -2231.24 4.23056 -726.581 0.606943 3.55599 0.833109 -230.943 -3813.3 40.937 -1271.53 14.1518 32.7176 12.2354 -423.972 1948.7 102.655 769.058 44.9738 43.693 40.1641 338.86 889.649 -2804.53 0.331394 -1.65342 -2.72425 1.63812 4.83381 2.18868 5.74625 0.643264 2.12728 0.912082 1.60593 -69.1242 0.237746 -22.212 0.202368 -13.2992 116.054 -2.30602 38.6596 -2.01475 23.4262 64.3394 4.05322 27.0953 1.39249 20.0497 -329.769 -0.747066 -106.969 -0.74008 -63.26 74.8293 5.69405 26.8525 2.28795 8.06328 2.2827 10.2894 -2165.99 4.11535 -705.308 0.59102 3.45935 0.810849 -224.165 -3709.45 39.7682 -1236.91 13.7481 31.7748 11.8855 -412.428 1896.44 99.8544 748.31 43.7427 42.5248 39.0664 329.646 866.468 -2715.98 -0.244425 -0.0458626 -1.54236 -0.741441 0.561493 1.25997 -4.34432 -0.0188494 -1.50637 0.0708879 -0.945892 -1.9691 0.0399403 -0.97477 0.206382 -0.632158 58.1163 -0.727926 19.0174 -0.331628 10.2747 -28.2311 2.03329 -8.42187 2.38467 -4.39988 -39.379 0.571844 -12.6274 0.29432 -7.78793 -57.9127 -0.191993 -19.8552 -0.0807489 0.531447 -0.0335555 -6.94925 -63.4355 0.855864 -27.9988 0.279649 4.40026 0.348184 -13.7774 -1642.35 12.2561 -542.458 4.12239 3.28757 4.30037 -176.749 -806.217 35.3599 -250.334 12.4327 42.6665 11.3764 -71.3316 -686.241 -2160.17 -0.237615 -0.0444741 -1.49981 -0.720828 0.545768 1.22518 -4.22372 -0.0183275 -1.46456 0.0689296 -0.919641 -1.91207 0.0388359 -0.946949 0.200678 -0.614156 56.5109 -0.707787 18.492 -0.322445 9.99092 -27.4483 1.97708 -8.18826 2.31873 -4.27778 -38.283 0.556038 -12.2759 0.2862 -7.57115 -56.307 -0.186678 -19.3048 -0.0785138 0.516768 -0.0326258 -6.75661 -61.6256 0.832199 -27.2059 0.271916 4.27865 0.338556 -13.3902 -1596.97 11.917 -527.467 4.00834 3.19644 4.1814 -171.864 -783.88 34.3824 -243.397 12.089 41.4869 11.0619 -69.3544 -667.226 -2100.22 -0.0691861 -0.0452784 -0.598066 -0.504436 0.584463 0.669707 -1.21702 -0.425213 -0.363582 -0.0344739 -0.210185 -1.85144 0.00791659 -0.646992 0.303681 -0.384785 24.6593 -3.00217 8.32521 -0.747038 5.37083 -19.3039 9.3099 -6.54162 3.19789 -3.50807 -38.6192 13.4747 -12.9436 8.11931 -7.64048 -16.1292 -3.79258 -5.01831 -1.23432 -0.345646 -1.26069 -1.43141 -57.7212 0.154912 -19.8833 -0.0304168 6.34454 -0.0762925 -7.0537 -761.632 60.1802 -256.391 19.0914 13.5754 19.9621 -87.0226 -554.789 172.383 -188.073 61.4072 56.5908 56.9092 -65.361 -190.225 -676.216 -0.0654143 -0.0396326 -0.585813 -0.486447 0.561331 0.653589 -1.16689 -0.413353 -0.34799 -0.0333952 -0.200991 -1.7081 0.00775096 -0.598303 0.295371 -0.355609 24.065 -2.91846 8.12432 -0.72572 5.24022 -18.6922 9.05459 -6.3343 3.11129 -3.39484 -37.3195 13.103 -12.508 7.89554 -7.38242 -15.5369 -3.6868 -4.83042 -1.19987 -0.334975 -1.22551 -1.3752 -54.193 0.151745 -18.6877 -0.0292118 6.17093 -0.0738105 -6.64216 -742.362 58.5018 -249.901 18.5589 13.1865 19.4054 -84.8177 -537.946 167.657 -182.363 59.7244 55.0612 55.3507 -63.3778 -183.668 -650.268 0.641561 -1.31751 -0.357043 0.59814 1.37461 2.15815 11.052 0.611824 4.07677 0.699229 2.7779 -54.8609 1.41289 -18.0057 0.951949 -10.5894 15.6788 -2.46776 4.74356 -1.82393 2.56066 22.9255 5.00152 9.35735 4.10321 6.61447 -91.8949 2.26225 -29.505 1.46864 -18.0364 142.725 5.49603 51.1189 2.16005 6.31253 2.19098 19.483 -1714.27 28.9145 -565.835 9.04514 19.2585 9.31451 -184.983 -515.261 52.6945 -161.572 15.9602 38.7545 15.955 -46.988 658.27 102.571 253.112 45.5828 83.2138 42.3988 107.96 1638.16 737.843 0.625511 -1.27648 -0.35169 0.585502 1.32935 2.10071 10.76 0.594874 3.96856 0.679868 2.70378 -53.2435 1.37366 -17.4743 0.925552 -10.2765 15.3428 -2.39833 4.64522 -1.7725 2.50982 22.3642 4.86475 9.12282 3.99068 6.44644 -89.1033 2.1996 -28.6056 1.42815 -17.4873 138.887 5.34374 49.7414 2.10019 6.13771 2.13026 18.9562 -1664.67 28.1116 -549.458 8.79401 18.7245 9.0559 -179.624 -503.118 51.2115 -157.813 15.5107 37.6613 15.5057 -45.9293 641.419 99.7628 246.564 44.3319 80.9298 41.2357 105.124 1593.73 724.047 0.00211266 0.00188175 0.0155684 -0.0318276 0.00979171 -0.00552438 0.035071 0.000132105 0.00737231 0.0308315 0.0100166 0.08185 -0.124522 0.017979 -0.010434 0.0417739 -0.687929 -0.198438 -0.242027 -0.663754 -0.139094 -1.14834 -1.3852 -0.339924 -0.387286 -0.0997644 -0.685346 -0.682428 -0.178543 -0.222405 -0.0903764 0.43536 0.00112713 0.10949 0.00171846 0.255162 0.00258843 0.0128392 2.64731 -2.6735 0.682759 -0.890694 -0.223017 -0.875119 0.0938811 22.8229 4.41038 7.89185 1.46359 14.7165 1.4541 2.82275 -31.0872 -25.1519 -9.59763 -8.37083 -7.13818 -8.52991 -2.72527 4.80039 21.8285 0.00209135 0.00192579 0.0150407 -0.0308701 0.00936503 -0.00531709 0.0344097 0.00012854 0.00727096 0.0299828 0.00980196 0.0816537 -0.121091 0.0181701 -0.0101442 0.0410356 -0.66679 -0.192965 -0.234629 -0.645459 -0.134823 -1.11524 -1.34701 -0.330072 -0.376596 -0.0967214 -0.660951 -0.663619 -0.171781 -0.21626 -0.0867752 0.425885 0.00109669 0.107314 0.00167132 0.248139 0.00251734 0.0127663 2.61858 -2.59983 0.678687 -0.866153 -0.216823 -0.851007 0.0962106 22.1457 4.28875 7.65828 1.42323 14.3108 1.414 2.73959 -30.2045 -24.4586 -9.32443 -8.14008 -6.94115 -8.29479 -2.64724 4.68896 21.3677 -0.0902012 -0.125971 -0.47698 0.996609 0.256389 -0.22241 -1.65637 0.0759261 -0.544324 0.070099 -0.340706 -5.50346 0.014143 -1.98895 0.0489315 -1.2404 17.9808 1.12737 5.99483 0.709088 3.0466 37.9788 -2.73598 12.0698 -1.81006 7.72508 -17.9371 -0.292379 -5.61413 0.348841 -3.3273 -22.5437 0.663134 -7.46544 0.22882 0.597317 0.20639 -2.43949 -176.778 0.25241 -62.2151 0.0764146 0.981165 0.0876093 -22.8962 -510.78 -22.5402 -171.046 -8.39604 -14.6754 -7.89681 -57.2779 1087.95 -46.0136 352.668 -13.4809 -30.0163 -14.1797 110.266 -271.939 -1205.92 -0.0940474 -0.13739 -0.450487 0.955682 0.273311 -0.22355 -1.66781 0.0736673 -0.548514 0.0679014 -0.342959 -5.66748 0.0135027 -2.03943 0.0472836 -1.26951 17.2316 1.09456 5.74392 0.687708 2.90931 36.6741 -2.66495 11.6503 -1.76337 7.45871 -18.2621 -0.284421 -5.73275 0.337967 -3.39982 -22.4372 0.643358 -7.43273 0.222016 0.578459 0.200184 -2.43092 -178.599 0.240142 -62.7329 0.072501 0.947778 0.0833897 -23.0103 -491.882 -21.886 -164.703 -8.15346 -14.236 -7.66799 -55.1422 1053.02 -44.8293 341.283 -13.1394 -29.2503 -13.818 106.66 -269.086 -1198.35 -0.0131225 -0.022407 -0.0224927 0.230339 -0.0318259 -0.216203 -0.23401 -0.0588121 -0.0761742 -0.0791029 -0.0429497 -0.963773 -0.0191453 -0.349706 -0.237458 -0.215833 0.895437 0.499701 0.24798 0.42453 0.0973992 9.44253 0.783164 3.05057 0.150284 1.98866 2.02404 -1.81603 1.02234 -0.854648 0.695149 -3.09627 -0.521634 -1.0175 -0.170264 -0.702476 -0.177386 -0.327811 -30.6247 -0.402647 -10.8172 -0.127141 -5.00309 -0.158829 -3.99587 -27.1305 -10.2375 -8.02348 -3.41008 -8.70957 -3.69543 -1.97007 290.735 17.6905 95.4012 6.85292 4.4177 5.92955 30.8024 -36.3192 -179.323 -0.0135898 -0.0237825 -0.0199132 0.221868 -0.0278118 -0.211029 -0.234752 -0.0571898 -0.0764835 -0.076927 -0.0432295 -0.97878 -0.0186046 -0.353948 -0.230788 -0.218228 0.830573 0.48528 0.227752 0.412224 0.0865944 9.13542 0.760367 2.95074 0.145484 1.92402 1.86528 -1.76482 0.959147 -0.830755 0.654736 -3.07331 -0.507241 -1.01035 -0.165571 -0.683147 -0.172495 -0.325809 -30.6476 -0.391275 -10.8085 -0.12355 -4.86256 -0.154343 -3.98257 -25.5587 -9.94205 -7.52769 -3.31158 -8.45715 -3.58896 -1.82424 281.692 17.1769 92.4255 6.65401 4.28149 5.75703 29.8358 -35.8591 -177.508 0.127037 0.120559 0.808312 -0.454624 -0.158724 -0.434144 2.15744 -0.0575972 0.660746 0.00542259 0.375611 5.28941 -0.0480496 1.47105 0.0775224 0.757071 -34.1207 -1.44239 -11.4088 -0.536122 -6.53877 -15.5244 0.663595 -5.26445 0.889632 -3.14239 11.6919 -0.33614 4.65159 0.117551 2.84385 27.3748 -0.480351 8.6409 -0.154861 0.0623166 -0.162102 2.55253 172.272 -1.02211 51.1464 -0.357805 1.71088 -0.336237 12.7894 1081.86 31.6308 361.566 10.6922 13.2716 10.3925 121.011 -398.458 10.0751 -134.681 4.03807 13.9766 3.2047 -46.2578 308.459 1389.66 0.126468 0.124644 0.779208 -0.436474 -0.166716 -0.418049 2.12324 -0.0560206 0.650952 0.00531944 0.370345 5.30491 -0.046704 1.48422 0.0755207 0.768512 -33.0438 -1.40283 -11.0488 -0.520777 -6.3308 -15.0039 0.646585 -5.08825 0.866476 -3.0369 11.8191 -0.326772 4.6739 0.114979 2.85631 26.8378 -0.467201 8.47522 -0.15062 0.0609976 -0.157662 2.50632 171.035 -0.993468 50.9061 -0.347793 1.66666 -0.3268 12.826 1049.33 30.7636 350.692 10.399 12.8947 10.1075 117.372 -385.949 9.81878 -130.457 3.93448 13.6141 3.1233 -44.81 301.829 1363.32 +27 0.0227173 0.0123021 0.176888 -0.201702 0.161846 -0.149375 0.405646 -0.04407 0.121255 -0.151383 0.0403656 0.54813 0.034811 0.171711 -0.422301 0.0292489 -6.62688 0.340444 -2.24842 0.69741 -1.29282 -7.75787 1.88268 -2.35666 0.821123 -1.60286 -11.6214 0.613262 -3.20604 0.000191688 -1.91241 5.40719 -0.385526 1.68033 -0.122347 -1.33605 -0.133952 0.47826 17.9378 0.754656 5.74441 0.272215 -9.11543 0.249216 1.74488 186.438 -5.8154 62.9822 -2.35931 -12.4646 -2.19143 21.5164 -224.044 35.613 -70.5631 12.3724 14.9685 12.1709 -20.929 63.9941 233.609 0.0227183 0.0134925 0.170676 -0.19477 0.154825 -0.144544 0.400018 -0.0428376 0.11977 -0.147186 0.0403802 0.566043 0.0338656 0.178 -0.410618 0.035083 -6.41902 0.331278 -2.178 0.678412 -1.25205 -7.51745 1.83095 -2.28275 0.798759 -1.55325 -11.2086 0.596459 -3.08672 0.000352674 -1.84106 5.30732 -0.374743 1.65045 -0.118922 -1.29901 -0.130207 0.470592 18.1564 0.73416 5.82404 0.264816 -8.86325 0.242452 1.77632 180.824 -5.65922 61.0871 -2.2957 -12.1253 -2.13241 20.8698 -217.354 34.6345 -68.4447 12.0323 14.5611 11.8365 -20.293 62.6655 229.758 -0.104399 -0.0773764 -0.667971 0.195897 -0.374359 0.736372 -1.86794 0.107264 -0.566189 0.0157784 -0.316901 -3.28961 0.0756583 -1.0082 -0.19258 -0.508197 26.7367 0.426626 9.11548 0.260346 5.19625 7.41858 -1.62857 2.04572 -0.431675 1.18865 25.0756 -1.21519 7.60782 -0.65217 4.58647 -25.0053 0.911616 -7.85575 0.328089 0.0769407 0.310105 -2.30608 -104.081 1.55662 -32.8631 0.589392 -4.08612 0.541467 -9.79515 -803.33 -11.2294 -272.015 -3.46671 -7.55292 -3.48203 -93.4675 211.291 -29.1774 62.598 -8.93453 -6.88288 -8.82546 15.2333 -297.361 -1089.09 -0.103013 -0.07879 -0.64605 0.187243 -0.358281 0.714052 -1.82959 0.104217 -0.555011 0.0152382 -0.31086 -3.27317 0.0734891 -1.00523 -0.187324 -0.509144 25.9272 0.414113 8.83995 0.252532 5.03824 7.15158 -1.58497 1.96831 -0.420859 1.14288 24.1887 -1.18213 7.33283 -0.634524 4.42077 -24.4318 0.885695 -7.67821 0.318768 0.0738922 0.301273 -2.25579 -102.766 1.51196 -32.4767 0.572547 -3.97457 0.525956 -9.69925 -779.687 -10.9043 -264.015 -3.36599 -7.33154 -3.38096 -90.7229 204.267 -28.3978 60.469 -8.69733 -6.71396 -8.59119 14.6765 -290.183 -1064.83 0.00620939 0.0158792 -0.0238737 -0.148095 0.832191 -0.392829 0.118521 0.0132009 0.0326223 0.000190868 0.00111565 0.717899 0.0517293 0.204343 -0.0391817 0.0571444 0.867926 -0.224734 0.298339 -0.143913 0.43632 -5.6657 -0.462784 -1.80881 0.377782 -1.0951 -59.9652 0.286219 -19.9584 0.117408 -12.0024 1.64018 0.122435 0.484424 0.0427079 0.00376212 0.0380916 0.119439 23.5872 1.11874 7.10971 0.370075 -0.841014 0.363465 1.86687 -23.2597 3.84434 -7.91947 1.18355 2.46424 1.4041 -2.73722 -163.06 -9.46321 -52.8785 -2.66337 6.62366 -3.00832 -16.6316 20.0119 117.034 0.00729627 0.0184318 -0.025674 -0.141395 0.80449 -0.380795 0.126692 0.0128932 0.0355378 0.000226681 0.00339166 0.762737 0.0503384 0.220256 -0.0380776 0.0685089 0.887678 -0.217846 0.304711 -0.139515 0.433399 -5.46 -0.449619 -1.74236 0.368074 -1.05492 -58.1487 0.278935 -19.3536 0.114546 -11.6387 1.69896 0.11957 0.505755 0.0416963 0.00403186 0.0372108 0.127721 24.3337 1.08865 7.37935 0.360122 -0.81731 0.353698 1.97065 -23.3946 3.72606 -7.96049 1.14665 2.38867 1.36126 -2.74864 -157.629 -9.19466 -51.1072 -2.58711 6.45445 -2.92272 -16.0676 20.4058 119.15 -0.19016 0.0606 -0.86936 -0.700819 -0.949742 1.17965 -3.16599 0.0209641 -1.08026 -0.119407 -0.716058 2.66721 0.0614183 0.788701 -0.162851 0.363816 37.7988 -0.832543 12.2667 -1.12815 6.84904 -25.3707 -1.62929 -9.19953 -1.30459 -5.69306 65.4589 -0.122547 22.1529 0.262802 13.566 -39.6133 0.167867 -13.4188 0.0518886 -1.03816 0.0587067 -4.60767 86.6239 1.323 26.7297 0.415916 -3.46139 0.456115 7.46797 -1231.17 17.1126 -403.624 6.28471 23.1608 5.49246 -130.057 -689.665 -31.2402 -244.134 -12.2001 -25.2622 -11.1837 -90.0519 -440.798 -1270.4 -0.182639 0.0647858 -0.851302 -0.676547 -0.932922 1.15034 -3.05967 0.0203963 -1.04412 -0.116055 -0.69248 2.71946 0.0597404 0.808934 -0.158202 0.379035 36.8848 -0.809283 11.9714 -1.09662 6.68609 -24.5813 -1.58369 -8.91563 -1.26798 -5.51756 63.9758 -0.118898 21.65 0.256101 13.2573 -38.3621 0.163324 -12.9958 0.0504857 -1.00903 0.0571149 -4.46289 86.9374 1.28686 26.8943 0.404558 -3.36255 0.443653 7.5633 -1200 16.6342 -393.425 6.1091 22.513 5.33884 -126.783 -669.019 -30.3666 -236.853 -11.8593 -24.5541 -10.8712 -87.3822 -427.316 -1226.59 -0.00960419 -0.0154347 -0.0224401 0.191216 -0.0389484 -0.166084 -0.167755 0.0242572 -0.054469 0.0391201 -0.0321202 -0.693767 0.0336541 -0.213877 0.104353 -0.12512 0.907816 -0.385436 0.371453 -0.772438 0.215523 6.88367 -0.819098 2.3191 -0.569101 1.40586 2.68192 0.963358 1.04329 -1.39007 0.687348 -2.15909 0.206035 -0.707767 0.0682479 0.331284 0.0686464 -0.228182 -22.7463 0.725147 -7.20977 0.247442 2.24446 0.248991 -2.15963 -28.0636 7.97731 -10.8052 2.93268 16.022 2.6392 -4.52727 186.208 -13.8528 62.5691 -4.96414 -9.60727 -4.74627 21.1674 -24.5942 -130.264 -0.0103499 -0.0175702 -0.0193551 0.183825 -0.0336792 -0.162903 -0.171736 0.0235876 -0.0558407 0.0380286 -0.0329685 -0.729919 0.0327253 -0.226422 0.101444 -0.132756 0.831522 -0.375095 0.344031 -0.751518 0.199172 6.65604 -0.797195 2.24251 -0.553894 1.35947 2.45963 0.936417 0.964983 -1.35239 0.638535 -2.17287 0.200348 -0.712726 0.0663639 0.322041 0.0667514 -0.230074 -23.3124 0.705135 -7.40906 0.240613 2.18189 0.242118 -2.233 -26.2243 7.76332 -10.1502 2.85384 15.5881 2.56841 -4.28215 180.399 -13.4831 60.6183 -4.83153 -9.35104 -4.61954 20.5081 -24.5405 -130.683 0.0956139 0.130631 0.534305 -1.0082 -0.536719 0.30346 1.73106 -0.0758351 0.531969 -0.0875117 0.30305 5.81879 -0.0859318 1.82964 -0.261671 1.08408 -19.8322 -1.32133 -6.87916 -0.801016 -3.83732 -37.8397 1.15855 -12.579 0.112484 -7.66676 38.9538 -1.28386 12.2004 -1.89598 6.63927 23.221 -0.647408 7.35225 -0.199322 -0.751846 -0.200773 2.19831 190.248 -1.8273 61.0738 -0.597689 -5.59572 -0.578786 18.8655 554.638 26.7287 190.276 8.21637 16.5325 9.03365 67.2335 -1067.76 18.7538 -355.539 6.71985 -2.18821 7.03397 -118.169 276.054 1279.76 0.0998904 0.143794 0.505112 -0.965873 -0.549788 0.302943 1.74486 -0.0735419 0.537906 -0.0849027 0.307186 6.02025 -0.0834239 1.89998 -0.254209 1.12692 -19.0161 -1.28202 -6.59918 -0.776703 -3.67615 -36.5244 1.12909 -12.1414 0.112735 -7.40046 38.8798 -1.24811 12.198 -1.84249 6.6573 23.1285 -0.627757 7.33295 -0.193218 -0.72937 -0.194624 2.19939 192.815 -1.77393 61.9973 -0.58019 -5.4361 -0.561822 19.2167 534.331 25.9382 183.348 7.97282 16.0352 8.76677 64.8126 -1033.23 18.2833 -344.036 6.55009 -2.06514 6.85564 -114.342 273.319 1273.15 -0.00290875 -0.00936429 0.053306 0.102283 -0.925089 0.443575 -0.0556769 0.0260273 -0.0121479 0.0363706 0.000179765 -0.433565 0.0787535 -0.098486 0.13352 -0.0208537 -2.05885 -0.711415 -0.64141 -0.666311 -0.419565 3.63452 0.0788413 1.20009 0.0544972 0.734048 67.7479 -1.71046 22.5733 -0.718845 13.9559 -0.753932 0.228095 -0.195229 0.0800486 0.31862 0.0730473 -0.0276662 -14.394 1.70522 -3.80278 0.592789 2.88737 0.541589 -0.59232 59.2213 13.7173 18.9178 4.65316 12.8266 4.58278 5.80872 97.1945 1.57398 32.2188 0.447045 1.17285 0.562062 10.5784 -8.9512 -61.7704 -0.00385209 -0.0116312 0.0540842 0.0974343 -0.895754 0.430262 -0.0631507 0.0253005 -0.0148217 0.0353509 -0.00164304 -0.476443 0.0766031 -0.114053 0.129834 -0.0312571 -2.04553 -0.692397 -0.63826 -0.648454 -0.416939 3.49893 0.076514 1.15518 0.052791 0.706688 65.7556 -1.66503 21.9094 -0.700026 13.5463 -0.81244 0.221725 -0.216329 0.0778154 0.309686 0.0710043 -0.0357642 -15.1878 1.65866 -4.09492 0.576606 2.80764 0.526796 -0.708388 58.4281 13.3505 18.6771 4.52876 12.4828 4.46024 5.74291 93.898 1.52792 31.1243 0.433817 1.13697 0.545681 10.2176 -9.40233 -64.3151 0.0987829 0.136168 0.559218 -1.03086 -0.816374 0.422276 1.71427 -0.084146 0.586706 -0.0872723 0.357945 5.99167 -0.144048 2.12888 -0.223169 1.3114 -22.5866 -0.924788 -7.828 -0.377812 -4.41787 -38.7568 -0.536699 -13.0386 -0.207511 -8.21007 59.8165 0.0788796 19.2943 -0.948337 11.5832 22.1297 -0.710321 7.52569 -0.22044 -0.730775 -0.232576 2.59353 194.806 -3.05933 67.8151 -1.00929 -4.75073 -1.01533 24.4779 686.559 19.7529 235.672 7.48518 8.99644 6.92885 83.0812 -1094.74 -14.9489 -367.57 -5.55265 -7.93426 -4.95807 -124.322 253.418 1243.58 0.100834 0.144435 0.532238 -0.991536 -0.814017 0.416909 1.70765 -0.0817385 0.584173 -0.0847425 0.356341 6.08417 -0.139872 2.15623 -0.216742 1.32704 -21.7256 -0.898001 -7.53189 -0.36593 -4.24738 -37.4766 -0.519087 -12.6083 -0.199524 -7.94082 58.8912 0.0771093 19.0045 -0.920528 11.4101 21.8656 -0.68999 7.43434 -0.214119 -0.709573 -0.225909 2.56129 194.959 -2.97059 67.7897 -0.979946 -4.61387 -0.985837 24.4198 662.719 19.1818 227.52 7.26923 8.71822 6.7288 80.2275 -1060.45 -14.4821 -356.063 -5.38114 -7.67149 -4.803 -120.433 249.376 1227.97 -0.591208 1.66786 0.566395 -5.0818 -6.67637 2.18211 -10.2327 -0.765072 -3.97122 -0.748682 -2.95444 69.8875 -1.15571 22.5334 -0.784046 13.1615 -23.9061 -1.38631 -8.41593 -0.382659 -4.46931 -199.578 1.50196 -67.8896 -0.934281 -43.8514 455.83 0.481751 144.724 1.8527 84.9121 -133.172 -6.83448 -49.3808 -2.43148 -6.75235 -2.61238 -19.7943 2191.57 -23.2739 715.242 -7.5334 -15.5963 -7.46088 228.359 761.741 31.4608 263.641 17.6296 10.4342 12.923 94.4135 -5882.51 -33.0772 -2003.54 -6.56776 -65.3663 -15.2218 -696.021 -1541.56 829.144 -0.56571 1.64265 0.528597 -4.91926 -6.52449 2.1334 -9.86846 -0.743317 -3.8339 -0.72728 -2.85573 68.3792 -1.12282 22.0524 -0.761613 12.8832 -22.7691 -1.34394 -8.02404 -0.367719 -4.24968 -193.592 1.4726 -65.8526 -0.898578 -42.5396 444.261 0.469173 141.073 1.80254 82.777 -128.768 -6.64022 -47.7711 -2.36236 -6.55947 -2.53816 -19.1631 2139.57 -22.6111 698.345 -7.31879 -15.1496 -7.24831 223.013 730.445 30.5041 252.929 17.1109 10.052 12.5368 90.6546 -5709.96 -31.9011 -1944.77 -6.2877 -63.3482 -14.7038 -675.595 -1492.53 839.8 -0.157172 -0.0388455 -0.929756 -0.310235 -0.520965 1.11828 -2.79815 0.0549218 -0.841057 -0.0369738 -0.502582 -1.69512 0.0487044 -0.284676 -0.201087 -0.132727 35.0125 0.0303919 11.6938 -0.215211 6.26555 -11.8335 -1.31269 -3.62241 -0.0586436 -2.10078 36.4701 -0.298068 11.8286 -0.349662 7.20207 -37.3217 0.472316 -11.6474 0.154566 -0.392178 0.154189 -3.35258 -54.9024 1.0444 -12.2902 0.355701 -4.34871 0.323467 -0.0681079 -989.25 -1.45035 -331.2 -1.1428 2.27219 -0.589085 -110.978 -338.138 -26.3991 -106.755 -7.42373 -2.2647 -8.47788 -31.8518 -442.369 -1427.2 -0.15382 -0.0401755 -0.901932 -0.303785 -0.502631 1.08624 -2.7296 0.0533916 -0.820757 -0.0359963 -0.490476 -1.69989 0.0473521 -0.294054 -0.195607 -0.139434 34.0044 0.0294455 11.357 -0.209474 6.08399 -11.5468 -1.27689 -3.53581 -0.0574344 -2.05094 35.3237 -0.290033 11.4554 -0.340393 6.97511 -36.3681 0.459153 -11.3516 0.150257 -0.381733 0.149892 -3.26872 -54.4935 1.0154 -12.3209 0.345826 -4.23018 0.314483 -0.190231 -961.141 -1.40824 -321.788 -1.11049 2.21339 -0.572112 -107.823 -329.558 -25.6786 -104.061 -7.22166 -2.20992 -8.24662 -31.0578 -430.832 -1391.8 0.00191509 0.00163617 0.0141538 -0.0260374 0.00886519 -0.00623939 0.0341015 -0.0350807 -0.00544522 -0.118451 0.00448527 0.069617 0.25714 0.0112276 -0.191475 0.0178193 -0.581531 0.118395 -0.231261 0.400589 -0.109736 -0.997559 3.27887 -0.0822917 1.27753 0.00720395 -0.584981 -2.62539 0.195666 -1.61163 0.289408 0.453791 -0.309889 0.00279788 -0.117283 -1.0478 -0.135461 -0.0898384 2.19957 5.39019 0.482803 1.7474 -4.01259 1.75941 -0.0310197 17.9402 -2.39877 6.75813 -0.912141 -8.20118 -0.736101 2.80816 -28.6807 62.5489 -4.81917 23.772 24.2496 22.1227 1.37687 5.36287 20.5221 0.00190289 0.00168753 0.0136669 -0.0252277 0.00846679 -0.00601306 0.0335187 -0.0341072 -0.00517283 -0.115167 0.00443529 0.0697153 0.250019 0.011594 -0.18617 0.0177334 -0.563471 0.115128 -0.224202 0.389507 -0.106297 -0.968233 3.18811 -0.0794372 1.24219 0.00735811 -0.563713 -2.55264 0.191943 -1.56697 0.282415 0.444426 -0.30129 0.00379693 -0.114029 -1.01875 -0.131703 -0.0869854 2.18113 5.24091 0.483629 1.699 -3.90141 1.71068 -0.0254016 17.4031 -2.33259 6.55749 -0.886959 -7.97431 -0.715797 2.72586 -27.8538 60.8175 -4.67466 23.114 23.5787 21.5104 1.34254 5.24269 20.1126 -0.581229 1.18958 0.333239 -0.5277 -1.3704 -1.89998 -10.0134 -0.57233 -3.7847 -0.732484 -2.59924 49.5298 -1.28349 16.0381 -0.947901 9.35965 -14.6366 1.43049 -3.96317 1.29615 -2.00307 -20.23 -4.2756 -8.56895 -3.30179 -6.08311 91.614 -2.03477 29.3792 -0.977232 17.8765 -129.315 -5.1345 -47.0995 -2.05316 -6.57114 -2.08379 -18.4639 1547.64 -26.2693 506.296 -8.2193 -19.2303 -8.41257 162.392 481.041 -30.0806 140.665 -7.89175 -27.2811 -8.17378 33.5627 -580.913 -87.8748 -229.331 -38.263 -67.3282 -36.417 -101.449 -1484.26 -681.794 -0.566844 1.15214 0.328516 -0.516994 -1.32531 -1.8497 -9.75015 -0.556478 -3.68457 -0.712197 -2.53007 48.0613 -1.24786 15.5617 -0.921616 9.0811 -14.3288 1.38992 -3.8863 1.25942 -1.9676 -19.7431 -4.15901 -8.35618 -3.21155 -5.92975 88.8318 -1.97844 28.4838 -0.950409 17.3322 -125.849 -4.99227 -45.8336 -1.99627 -6.38911 -2.02604 -17.9653 1502.69 -25.5401 491.58 -7.99114 -18.6971 -8.17905 157.664 469.834 -29.227 137.482 -7.66679 -26.5072 -7.94109 32.8758 -566.204 -85.4752 -223.441 -37.2157 -65.486 -35.4202 -98.7939 -1444.1 -669.509 -0.0381349 -0.0281579 -0.331093 -0.253577 0.363424 0.348306 -0.624758 0.0830216 -0.204805 -0.113631 -0.124323 -1.17197 0.00577489 -0.386852 -0.468631 -0.24931 14.6933 1.37962 5.05059 -0.202637 3.13891 -9.12862 -8.19216 -2.71354 -6.72381 -1.58721 -25.4411 -4.35235 -7.91907 -6.7192 -4.63962 -7.72139 0.685436 -2.54623 0.220028 -0.945723 0.236234 -0.83101 -37.3459 0.122405 -12.3683 0.0382241 -10.0758 0.0967954 -4.06972 -488.165 -30.9396 -166.164 -10.5154 3.88255 -10.3675 -57.6889 -246.941 -149.047 -76.4389 -48.7884 -122.542 -47.7651 -21.6799 -84.9502 -365.508 -0.0357695 -0.023966 -0.325492 -0.243719 0.34782 0.340673 -0.59668 0.0807369 -0.195537 -0.110472 -0.118713 -1.06634 0.00562536 -0.351737 -0.455636 -0.227742 14.3664 1.34181 4.93744 -0.196767 3.06807 -8.82528 -7.96573 -2.62146 -6.53783 -1.53299 -24.5437 -4.23215 -7.63523 -6.53345 -4.4722 -7.41888 0.666574 -2.44612 0.213974 -0.919432 0.229734 -0.798107 -34.7422 0.119238 -11.5024 0.0372394 -9.79645 0.0941972 -3.78244 -476.44 -30.0915 -162.162 -10.2271 3.76922 -10.0833 -56.2918 -239.202 -144.927 -74.0202 -47.4397 -119.152 -46.4447 -20.9778 -81.8679 -350.429 0.10161 0.137564 0.610569 -1.03276 -1.13982 0.522475 1.862 -0.118045 0.601969 -0.108262 0.375613 5.99404 0.014792 1.94051 -0.104899 1.10137 -23.0536 -1.40543 -8.01479 -1.01744 -4.48024 -39.3619 2.92246 -12.4551 1.67643 -8.24232 78.3071 0.227745 25.8054 -2.30372 15.2201 25.3253 -1.04043 8.29689 -0.326171 -0.937311 -0.329881 2.63581 192.372 0.365363 62.9189 0.0959822 -2.16325 0.0907197 20.1529 655.234 28.1425 225.66 9.91892 20.8741 9.89172 80.1087 -1127.62 49.3488 -364.493 14.2436 27.2936 14.9317 -113.178 305.39 1338.24 0.105097 0.148557 0.580484 -0.990926 -1.1322 0.515283 1.86737 -0.114625 0.604433 -0.105013 0.376821 6.14231 0.0146321 1.99159 -0.101709 1.13387 -22.1662 -1.36496 -7.70874 -0.987564 -4.30376 -38.0209 2.84626 -12.0256 1.63341 -7.96205 76.9606 0.221571 25.365 -2.23891 14.9633 25.1384 -1.01025 8.24002 -0.316685 -0.909088 -0.32027 2.62141 193.716 0.360547 63.4017 0.0951261 -2.09729 0.090006 20.3374 632.384 27.3339 217.822 9.63438 20.2639 9.60793 77.347 -1091.63 48.0719 -352.794 13.8808 26.6023 14.5491 -109.495 301.581 1326.84 -0.00159752 -0.0027348 -0.00286751 0.028143 -0.00236284 -0.0266666 -0.0284814 0.0690441 -0.00742602 0.0870638 -0.0103884 -0.117583 -0.00680555 -0.0482745 0.107736 -0.0366203 0.114308 -0.882355 0.0408624 -1.38025 0.0780914 1.15375 -1.2098 0.10975 -0.646026 0.0794955 0.147919 3.79095 0.0614782 -0.667158 -0.0432758 -0.376818 0.605132 -0.10764 0.201747 0.7629 0.204429 -0.0245811 -3.73583 -0.143115 -1.43752 -0.0537724 2.26429 -0.0524207 -0.588841 -3.46497 17.9482 -1.21213 6.55136 28.0806 5.93431 -0.445062 35.5242 -24.6551 6.25474 -9.58521 -13.1077 -8.3892 -1.66015 -4.41989 -21.8442 -0.00165287 -0.00289834 -0.00255343 0.0271126 -0.00192265 -0.0260253 -0.0285583 0.0670885 -0.00751131 0.0845967 -0.0102739 -0.119325 -0.00661328 -0.0486037 0.104687 -0.0366039 0.106336 -0.85746 0.0381227 -1.34129 0.0749195 1.11631 -1.1757 0.105015 -0.627838 0.0762372 0.131563 3.68383 0.0556281 -0.648337 -0.0445431 -0.373907 0.587992 -0.107188 0.196032 0.741282 0.198638 -0.024757 -3.73676 -0.139071 -1.43251 -0.0522532 2.20021 -0.0509397 -0.584144 -3.27054 17.4418 -1.14562 6.3665 27.2879 5.76688 -0.421677 34.4212 -23.9601 6.04442 -9.315 -12.7387 -8.15275 -1.62477 -4.36288 -21.6168 0.162006 0.142226 1.14213 -0.368777 -1.34464 -0.257225 2.74428 -0.0915442 0.976044 -0.0795858 0.575957 6.20165 -0.124048 2.35563 -0.246604 1.34014 -48.2669 -1.18272 -16.1378 -0.292433 -9.31746 -12.5985 -1.31694 -3.75649 -1.12993 -2.62796 97.3006 0.699526 32.8837 -0.175775 20.2605 34.7913 -0.765368 12.126 -0.253039 -0.650964 -0.262372 4.39215 201.574 -2.66128 73.4598 -0.905125 -5.28529 -0.91707 28.6816 1530.98 26.6035 511.64 9.37332 8.92009 8.36553 171.252 -323.405 -23.6076 -100.479 -8.28034 -20.3803 -7.8219 -28.818 391.862 1726.86 0.159635 0.143538 1.10612 -0.354687 -1.31684 -0.247212 2.68696 -0.0890524 0.955294 -0.0773983 0.563802 6.1452 -0.120656 2.32906 -0.239851 1.32628 -46.8519 -1.15034 -15.6648 -0.283935 -9.04333 -12.1869 -1.28057 -3.63113 -1.09865 -2.54246 94.9759 0.680752 32.0969 -0.17058 19.7744 33.9924 -0.744534 11.8455 -0.24615 -0.633064 -0.255229 4.28927 198.523 -2.5885 72.2741 -0.880375 -5.14056 -0.89199 28.1736 1487.23 25.8755 497.02 9.11694 8.66623 8.13652 166.359 -313.439 -22.9562 -97.3521 -8.05185 -19.8166 -7.60612 -27.9006 382.458 1688.02 +28 -0.16698 -0.0733643 -1.33535 -1.2354 1.13071 1.5137 -2.94888 -0.178942 -0.967837 -0.129328 -0.583605 -3.09768 -0.0941971 -1.09301 -0.1821 -0.752453 50.1766 -2.84649 16.657 -1.82615 10.7124 -47.541 1.52828 -15.9977 -0.369069 -9.93452 -81.3193 -4.96841 -27.2129 -3.87927 -16.6121 -39.1639 -1.62387 -12.9328 -0.507685 -1.19053 -0.530535 -4.22378 -99.5819 -2.0496 -34.5138 -0.557519 -3.95961 -0.621462 -12.4054 -1413.05 49.0632 -470.457 16.6428 29.5325 16.418 -155.713 -1373.21 25.4241 -462.471 9.55983 -12.3195 10.3088 -158.131 -462.655 -1613.35 -0.159701 -0.0648353 -1.30415 -1.1955 1.08865 1.47493 -2.84381 -0.173935 -0.933211 -0.125679 -0.562698 -2.87171 -0.0915317 -1.01596 -0.176958 -0.703451 48.8977 -2.76694 16.2327 -1.77468 10.4383 -46.1171 1.48708 -15.5185 -0.35761 -9.6375 -78.6835 -4.83076 -26.3307 -3.77149 -16.0747 -37.8731 -1.57845 -12.5056 -0.493469 -1.15696 -0.515688 -4.08368 -93.7997 -1.99162 -32.5486 -0.541643 -3.84784 -0.603824 -11.7246 -1376.04 47.6906 -458.139 16.177 28.6973 15.9587 -151.639 -1333.15 24.7413 -448.98 9.30216 -11.955 10.0307 -153.519 -448.024 -1557.77 0.171113 0.127799 1.12206 -0.167642 -0.63179 -0.549497 3.05945 0.000833662 0.837729 -0.0266983 0.514661 5.42074 0.0110293 1.57254 -0.101218 0.944897 -44.925 -0.100385 -15.0529 -0.28174 -8.5325 -6.33413 0.949438 -1.97459 0.360729 -1.67912 42.6111 3.69265 14.9956 1.77144 9.28615 40.9458 0.0802305 12.0647 0.0298957 -0.133717 -0.0270885 3.00144 171.378 0.28621 52.2433 -0.0655074 -2.06171 0.0646389 14.1609 1349.94 6.5162 451.817 0.000931775 9.57169 1.4294 151.835 -180.267 16.5292 -57.7346 7.31833 5.73019 6.11621 -17.5335 486.867 1785.44 0.168361 0.128954 1.08646 -0.158741 -0.621786 -0.531752 2.99236 0.000905122 0.820469 -0.0258224 0.504015 5.36914 0.0108169 1.56191 -0.0982991 0.938546 -43.5892 -0.0967015 -14.6054 -0.273142 -8.27752 -6.07761 0.925165 -1.89254 0.35225 -1.61565 41.6821 3.59108 14.6641 1.72289 9.07943 39.9686 0.0788484 11.7833 0.0293598 -0.128801 -0.0260321 2.93624 168.7 0.280238 51.4874 -0.0630324 -2.00218 0.0634979 14.0002 1310.7 6.31745 438.686 -0.00514056 9.29052 1.38381 147.423 -173.73 16.1099 -55.6147 7.12935 5.60027 5.96044 -16.8699 474.776 1743.77 -0.00777467 -0.0142495 -0.0090989 0.124805 -0.00803297 -0.130021 -0.145946 0.0471136 -0.0492881 0.00695746 -0.0300742 -0.641953 0.0200307 -0.223829 -0.121987 -0.136232 0.304168 -0.943235 0.131073 -0.590114 0.0578313 4.77508 -0.329262 1.53756 0.218745 0.910068 0.504089 -7.85094 -0.0378974 -4.48793 -0.260078 -2.00912 0.424559 -0.675752 0.142403 0.0607002 0.139991 -0.229825 -21.0686 0.429889 -7.23666 0.12055 -2.636 0.113408 -2.55525 -7.92161 16.6666 -3.16843 5.73477 10.4272 5.80062 -1.38561 137.431 -5.84643 44.8189 -2.36729 4.73934 -2.20554 14.2442 -24.4503 -123.08 -0.00860271 -0.0163329 -0.00682066 0.119198 -0.0036793 -0.127562 -0.151407 0.0457847 -0.0510942 0.00673365 -0.0311632 -0.67778 0.0194671 -0.235513 -0.118688 -0.143215 0.259905 -0.918123 0.11548 -0.574401 0.0488142 4.60247 -0.320723 1.48145 0.21228 0.876712 0.341148 -7.63715 -0.08669 -4.36576 -0.28295 -2.04002 0.41258 -0.685919 0.13839 0.0587355 0.136039 -0.233109 -21.6447 0.417791 -7.42308 0.117141 -2.5647 0.110189 -2.61363 -7.06832 16.2229 -2.86909 5.58211 10.1496 5.64609 -1.27651 132.868 -5.69546 43.3241 -2.30566 4.60048 -2.14826 13.7643 -24.5614 -124.118 0.364473 -0.158896 1.82924 1.87307 -0.112849 -1.74874 6.05487 0.0386395 2.03488 0.102201 1.30206 -7.0364 -0.00367761 -2.25653 -0.214071 -1.35291 -79.6108 2.08701 -25.6562 2.45755 -14.4794 67.7798 3.04032 23.0192 1.7341 13.8647 7.22037 -1.26767 1.18161 -0.683366 -0.383481 75.7036 0.336338 25.385 0.104904 0.931827 0.0996055 8.55057 -228.973 -0.0888596 -74.4432 -0.0454315 -4.69571 -0.0281655 -23.5266 2593.9 -43.2784 846.484 -15.6267 -50.5461 -13.9436 270.532 1842.24 59.6596 623.883 21.1157 35.7332 20.8276 213.132 842.085 2288.52 0.346921 -0.173807 1.79828 1.80513 -0.0788622 -1.7111 5.82526 0.0375397 1.95785 0.0991865 1.25353 -7.25676 -0.00362871 -2.33259 -0.208686 -1.39878 -77.8382 2.02846 -25.0901 2.38841 -14.1656 65.6152 2.95429 22.2849 1.68421 13.4214 5.95992 -1.2336 0.793161 -0.666319 -0.588354 73.0929 0.326777 24.5104 0.101918 0.904496 0.0967683 8.25641 -231.56 -0.087537 -75.3607 -0.0445482 -4.57734 -0.0277748 -23.8701 2531.54 -42.0634 826.209 -15.1882 -49.1225 -13.552 264.101 1786.08 57.9747 604.874 20.5191 34.7102 20.24 206.641 814.495 2196.51 0.00337011 0.00544819 0.00783566 -0.0664014 0.0109839 0.0584772 0.0588747 0.00894026 0.020996 -0.00688285 0.0124084 0.244892 -0.0203169 0.0891732 -0.125261 0.0530452 -0.31689 -0.405772 -0.0885745 -0.333729 -0.035668 -2.39029 -0.470734 -0.831974 0.158625 -0.514046 -0.750968 -6.74141 -0.299653 -3.79998 -0.165283 0.75779 0.0761635 0.2644 0.0251396 -0.0580238 0.0236759 0.0955275 8.02925 -0.437945 2.83997 -0.148612 -2.69942 -0.163876 1.0525 9.79502 8.4582 2.91643 2.42242 6.9619 2.93234 0.750509 -64.6581 -8.82104 -22.208 -2.98024 2.63225 -2.84569 -7.80584 8.63222 45.8236 0.00363404 0.00620236 0.00674868 -0.0638223 0.00919918 0.0573584 0.0602908 0.00869615 0.021432 -0.0066877 0.0126787 0.257661 -0.0197575 0.0932288 -0.121807 0.0554984 -0.290049 -0.394549 -0.08006 -0.324467 -0.0310039 -2.31103 -0.457607 -0.804572 0.154418 -0.497183 -0.677854 -6.55618 -0.273888 -3.6955 -0.150171 0.762783 0.0740839 0.265754 0.0244532 -0.0563781 0.0230297 0.0957853 8.22923 -0.425886 2.90228 -0.14452 -2.62498 -0.159364 1.07045 9.14865 8.22426 2.7098 2.35533 6.76871 2.85127 0.687232 -62.6367 -8.57519 -21.516 -2.89714 2.56264 -2.76631 -7.56396 8.61469 45.9762 0.0858509 0.11811 0.457772 -0.94401 -0.0809967 0.0834951 1.55546 -0.0471497 0.437421 -0.0417216 0.230656 5.26669 -0.0379514 1.49475 -0.0911638 0.762549 -16.9807 -0.949069 -6.09145 -0.686625 -3.38979 -35.4306 2.41425 -11.8101 1.07369 -7.14335 6.27457 -1.04259 0.761383 -1.02282 -0.450764 20.8704 -0.3951 6.24733 -0.117049 -0.34742 -0.120031 1.61198 172.256 -0.794809 51.8196 -0.270712 -1.92235 -0.232634 13.5519 474.79 19.4782 166.647 6.07602 14.1691 6.74496 61.1172 -999.782 42.6004 -333.506 14.0382 16.1905 14.405 -111.234 248.14 1153.48 0.0899467 0.130527 0.431625 -0.904396 -0.104778 0.088513 1.5701 -0.0456583 0.444619 -0.040384 0.23597 5.45982 -0.0367714 1.56645 -0.0884048 0.809506 -16.2606 -0.920186 -5.83903 -0.665604 -3.24454 -34.1995 2.35014 -11.3996 1.04731 -6.89505 7.03369 -1.0135 1.05165 -0.993416 -0.250955 20.8071 -0.382503 6.2465 -0.113246 -0.336175 -0.116141 1.62517 174.811 -0.770009 52.8282 -0.262268 -1.86405 -0.225251 13.9926 457.006 18.8906 160.479 5.89244 13.7396 6.54218 58.9016 -967.46 41.4718 -322.721 13.6664 15.8045 14.0232 -107.635 245.857 1148.48 -0.00161165 -0.00472972 0.0245922 0.0514748 -0.436292 0.203541 -0.030609 -0.0144765 -0.010867 0.00213287 -0.00416945 -0.218883 -0.0432944 -0.0836519 0.059835 -0.0460327 -0.950688 0.348969 -0.358536 0.0906527 -0.269588 1.82913 -0.0462277 0.641474 -0.928647 0.392579 31.9491 2.03099 10.5648 1.55305 6.4287 -0.413515 -0.127564 -0.143815 -0.0444637 0.0181963 -0.0442257 -0.0523456 -7.26572 -0.939004 -2.65482 -0.306636 1.29358 -0.301761 -1.04634 27.3541 -6.61208 9.92985 -1.95718 -1.68905 -2.08993 3.8617 48.915 -0.742044 16.8846 -0.588914 -16.4841 -0.454471 6.02651 -4.90402 -32.3516 -0.00208048 -0.00586541 0.0250402 0.0490383 -0.42233 0.197377 -0.0342834 -0.014095 -0.0120782 0.00205802 -0.00496795 -0.240341 -0.0421293 -0.0905282 0.0581794 -0.0502848 -0.946221 0.33938 -0.355956 0.0880957 -0.266666 1.76096 -0.0450705 0.617876 -0.903595 0.378197 31.0048 1.97549 10.2524 1.51063 6.23875 -0.441888 -0.124201 -0.153149 -0.0432907 0.0175534 -0.0430589 -0.0553632 -7.6624 -0.913733 -2.78102 -0.298386 1.25778 -0.293641 -1.08423 27.0197 -6.43038 9.79712 -1.90329 -1.64136 -2.03246 3.80298 47.2572 -0.723642 16.316 -0.573512 -16.0394 -0.442731 5.82603 -5.11894 -33.5901 0.0933579 0.130144 0.501227 -1.00807 -0.429067 0.278907 1.62138 -0.0715084 0.50951 -0.0426774 0.324632 5.73308 -0.127832 1.85336 -0.0413634 1.16827 -20.2317 -1.09941 -7.15913 -0.627597 -4.23106 -37.8975 0.693053 -12.5272 0.828406 -7.67217 31.6187 -0.945881 9.37977 -0.758022 4.87676 20.9358 -0.602584 6.7305 -0.189261 -0.349464 -0.193445 2.08903 186.467 -2.71209 60.9594 -0.923508 -0.840874 -0.878352 19.6044 614.846 23.195 214.047 8.53177 13.9278 8.03692 76.7567 -1070.44 8.33614 -355.222 3.402 11.6795 2.88133 -117.33 239.776 1181.62 0.0955834 0.138638 0.475809 -0.969338 -0.437611 0.27757 1.61755 -0.0694531 0.509198 -0.041391 0.323998 5.83405 -0.124107 1.88881 -0.0400064 1.18816 -19.4352 -1.06775 -6.88129 -0.608741 -4.06556 -36.6403 0.676378 -12.1109 0.807511 -7.41773 31.4835 -0.919067 9.36775 -0.735515 4.89136 20.7067 -0.585256 6.6619 -0.183809 -0.338893 -0.187868 2.07106 186.879 -2.63302 61.1343 -0.89655 -0.813047 -0.852675 19.6853 592.984 22.5278 206.49 8.28659 13.512 7.80593 74.0769 -1036.81 8.15368 -344.053 3.32382 11.3954 2.81783 -113.634 236.129 1167.83 -0.572767 1.4069 0.950293 -1.92166 -1.80164 -1.42511 -9.958 -1.32019 -3.63784 -0.989855 -2.63805 58.7243 -1.51242 18.4732 -1.095 10.9089 -40.5452 0.265665 -12.7537 3.65382 -6.46076 -75.5784 -1.95445 -30.339 -3.22531 -18.8193 122.746 2.60492 31.9313 0.7269 17.4031 -129.791 -11.6528 -46.1503 -4.44054 -8.84194 -4.35363 -17.3923 1839.13 -30.8634 590.577 -9.67311 -22.2166 -9.70505 182.083 1296.62 -2.38002 416.314 -2.00359 -73.9671 1.41165 128.046 -2228.72 -62.1576 -850.094 -46.3776 -81.2228 -41.2372 -363.124 -1503.55 86.5198 -0.558159 1.36406 0.927195 -1.87109 -1.74556 -1.38718 -9.69157 -1.28327 -3.54014 -0.962204 -2.56673 57.0078 -1.47015 17.9318 -1.06441 10.5889 -39.4847 0.257657 -12.4215 3.55082 -6.29496 -73.5255 -1.90175 -29.5111 -3.13652 -18.3057 119.117 2.53183 30.9727 0.706267 16.8768 -126.264 -11.3269 -44.8942 -4.31635 -8.59493 -4.23188 -16.9175 1786.12 -30.0009 573.536 -9.4028 -21.596 -9.43385 176.816 1261.9 -2.30125 405.189 -1.94347 -71.8813 1.37601 124.639 -2167.55 -60.4569 -826.715 -45.0942 -78.9782 -40.097 -353.104 -1462.38 78.6699 -0.206672 -0.0518944 -1.23536 -0.477061 -0.0852781 1.15602 -3.67853 -0.0394703 -1.21798 -0.0300149 -0.744972 -2.259 -0.0261956 -0.695279 -0.0441624 -0.454801 46.5252 -0.598079 14.7783 -0.417286 7.81429 -18.1884 0.47094 -5.19805 0.897261 -2.77181 5.90285 -0.81324 1.25581 -0.788928 0.566832 -49.0605 -0.371535 -16.3088 -0.148964 -0.350318 -0.100641 -5.41794 -73.1069 -0.565192 -23.1451 -0.182094 -0.987263 -0.156855 -7.01596 -1314.57 10.1011 -425.787 2.80301 5.49295 3.13256 -132.903 -519.644 6.80414 -157.019 1.21733 15.3187 1.67337 -41.7503 -581.484 -1878.26 -0.202074 -0.053162 -1.19883 -0.466262 -0.078507 1.12279 -3.58673 -0.0383912 -1.18762 -0.0292355 -0.726384 -2.25458 -0.0254769 -0.695441 -0.0430321 -0.453887 45.1937 -0.581656 14.3545 -0.405986 7.58887 -17.7309 0.457346 -5.06955 0.871981 -2.70443 5.58485 -0.790982 1.16931 -0.76756 0.519936 -47.7919 -0.361371 -15.8873 -0.144883 -0.34108 -0.0978937 -5.27806 -72.3321 -0.549685 -22.9215 -0.1771 -0.961915 -0.152559 -6.96131 -1277.37 9.824 -413.728 2.72627 5.34557 3.04668 -129.131 -506.14 6.60512 -152.967 1.18 14.8862 1.62346 -40.6934 -566.187 -1830.89 0.021349 0.0182674 0.160033 -0.294078 0.0965886 -0.0650053 0.3804 0.0908397 0.101126 0.0181343 0.0269662 0.778594 -0.075395 0.124913 -0.295655 0.054889 -6.57404 -0.120111 -2.12389 -0.239905 -1.20449 -11.2659 -1.08711 -3.93859 -0.759297 -2.10386 -6.36949 -2.20563 -2.35945 -1.23732 -1.43971 5.06308 0.813011 1.46498 0.322153 0.173368 0.287403 0.338933 24.6138 -1.57548 5.39054 -0.479919 -6.18797 -0.483085 -0.116687 202.796 2.89647 66.3022 1.12208 5.41422 0.963695 21.2077 -323.895 -24.415 -112.117 -11.9347 -17.3165 -10.1139 -40.5245 59.8413 229.187 0.0212671 0.0189669 0.154416 -0.28483 0.0920074 -0.0625375 0.374374 0.0883465 0.0998407 0.0176661 0.0271452 0.782298 -0.073292 0.129899 -0.287439 0.0584518 -6.36759 -0.116631 -2.05692 -0.233088 -1.16615 -10.9327 -1.0563 -3.82233 -0.737726 -2.04117 -6.12991 -2.14412 -2.27294 -1.20274 -1.38709 4.96279 0.790695 1.43783 0.3133 0.168867 0.279517 0.334093 24.4617 -1.53153 5.41826 -0.466527 -6.01599 -0.469603 -0.0541164 196.678 2.81309 64.2981 1.08998 5.26071 0.935953 20.564 -314.518 -23.7254 -108.874 -11.5992 -16.8265 -9.82888 -39.3546 58.5375 224.82 -0.743719 1.53846 0.394944 -0.743372 -1.29149 -2.61476 -12.81 -0.961061 -4.95131 -0.915533 -3.3364 64.0727 -1.64989 20.664 -1.11491 12.0888 -17.3339 0.892838 -5.21732 0.88446 -2.4184 -28.4795 -6.18711 -11.4522 -4.67339 -8.25068 86.3402 -3.27368 26.7877 -2.15389 16.2974 -165.42 -8.53853 -61.1933 -3.42016 -8.22105 -3.39918 -24.6337 2002.23 -33.7644 653.279 -10.4518 -22.5571 -10.8011 208.407 569.551 -18.0891 178.004 -5.09349 -18.0719 -4.87531 51.8626 -817.626 -126.917 -311.1 -57.0783 -95.2615 -52.2648 -131.009 -1898.6 -818.45 -0.724689 1.49162 0.388187 -0.726386 -1.24908 -2.54441 -12.4679 -0.934387 -4.81836 -0.890146 -3.24649 62.2059 -1.60406 20.061 -1.08397 11.7356 -16.9442 0.867287 -5.10322 0.859223 -2.36996 -27.7578 -6.01717 -11.1574 -4.54487 -8.03589 83.7211 -3.18286 25.9699 -2.09429 15.8003 -160.94 -8.30153 -59.532 -3.32521 -7.99305 -3.30482 -23.9623 1944.76 -32.8265 634.517 -10.1615 -21.9312 -10.5011 202.412 555.73 -17.5703 173.731 -4.94677 -17.5553 -4.73477 50.6493 -796.228 -123.428 -302.9 -55.5062 -92.6398 -50.8259 -127.52 -1846.83 -801.896 0.0299439 0.0271108 0.226014 -0.461352 0.128519 -0.0610877 0.497063 0.0170215 0.14136 -0.019418 0.0667503 1.17886 0.028449 0.312495 -0.149233 0.129985 -9.98752 -0.213621 -3.29252 0.00557072 -1.94967 -16.6459 -0.819932 -5.33915 -0.585007 -2.93947 -8.99277 -1.94003 -3.57432 -1.35603 -2.43742 6.17029 0.141162 1.85647 0.049237 -0.155046 0.0459637 0.48558 38.1244 0.612501 10.982 0.201837 -3.18961 0.210695 2.51027 331.353 5.00448 109.681 1.57534 0.283972 1.726 36.0674 -450.632 -16.9312 -146.557 -6.09313 -12.6921 -5.93428 -46.4734 68.0348 310.651 0.0296374 0.0277111 0.218399 -0.447509 0.122773 -0.0586305 0.487653 0.0165536 0.138895 -0.0188718 0.0657727 1.17531 0.027669 0.313532 -0.145088 0.132201 -9.68163 -0.207659 -3.19156 0.00553066 -1.88979 -16.1668 -0.797052 -5.18522 -0.568599 -2.85435 -8.66754 -1.88647 -3.44995 -1.31842 -2.35465 6.0357 0.137282 1.81714 0.0478834 -0.150681 0.0447005 0.476149 37.6951 0.595707 10.8866 0.196304 -3.10103 0.204918 2.51019 321.544 4.86489 106.432 1.53137 0.273639 1.67789 34.998 -437.848 -16.4595 -142.396 -5.92349 -12.3372 -5.76907 -45.1517 66.453 304.068 -0.0842224 -0.117841 -0.436065 0.951668 0.0220318 -0.0929219 -1.54719 0.0845829 -0.52501 0.0452776 -0.290924 -5.15135 -0.0444337 -1.71355 0.03399 -1.03115 16.4333 1.14526 5.49883 0.842852 2.61784 36.2662 -4.2887 12.5363 -2.51021 7.79928 -1.90253 -0.107077 -0.36893 0.256764 -0.0634794 -21.0604 0.742655 -7.1237 0.236985 0.375702 0.2539 -2.44284 -165.499 -0.986891 -55.1031 -0.285451 0.66787 -0.344246 -18.3302 -466.769 -22.7816 -156.686 -8.07763 -17.1098 -8.14277 -52.7426 1038.89 -75.9845 356.091 -25.0971 -43.6097 -25.0834 125.242 -254.063 -1127.57 -0.087947 -0.12881 -0.411305 0.912589 0.0443345 -0.0973051 -1.55906 0.0820926 -0.528864 0.0437768 -0.294024 -5.31079 -0.0434463 -1.76686 0.0327679 -1.06316 15.7382 1.11204 5.26547 0.817863 2.49479 35.0204 -4.17463 12.1078 -2.44406 7.53328 -2.63288 -0.104228 -0.619909 0.248487 -0.218622 -20.9715 0.720751 -7.09257 0.229978 0.363067 0.246405 -2.43152 -167.329 -0.964723 -55.7161 -0.279298 0.643414 -0.336468 -18.5365 -449.302 -22.1221 -150.813 -7.84432 -16.6048 -7.90766 -50.7572 1005.54 -73.9694 344.686 -24.4337 -42.4658 -24.4196 121.248 -251.493 -1120.99 -0.00572325 -0.0161907 0.0262509 0.0273037 -0.220046 0.0914739 -0.103905 -0.0503354 -0.0291735 -0.043103 -0.011315 -0.700849 -0.00822932 -0.203518 0.0130878 -0.0969168 -1.08713 0.790078 -0.395913 0.655091 -0.293398 1.1027 -1.17768 0.403615 -1.62194 0.288114 14.3026 -0.0255946 4.49413 -0.00338371 2.5677 -1.38276 -0.444187 -0.413657 -0.165091 -0.381994 -0.149363 -0.105302 -22.3158 -0.173088 -6.81354 -0.0603566 0.268042 -0.0394251 -1.8552 33.3765 -15.993 11.8177 -5.32168 -13.2435 -5.5243 4.40674 33.7811 -24.0068 12.0562 -9.79645 -33.164 -9.12165 4.55084 -16.266 -101.436 -0.00634129 -0.017602 0.0273177 0.0247067 -0.210931 0.0880186 -0.107811 -0.0489499 -0.0306393 -0.0419402 -0.0123847 -0.720342 -0.00799701 -0.210907 0.0126808 -0.102081 -1.09322 0.767473 -0.397027 0.636292 -0.292599 1.03404 -1.14502 0.379525 -1.57663 0.272119 13.8039 -0.0249648 4.33523 -0.00352579 2.47582 -1.40372 -0.431958 -0.422063 -0.160537 -0.371684 -0.145256 -0.109082 -22.5116 -0.168202 -6.89732 -0.0586526 0.259687 -0.0383128 -1.89544 33.1824 -15.5354 11.7341 -5.16931 -12.8634 -5.36629 4.36611 32.0563 -23.3413 11.4549 -9.52456 -32.2375 -8.86855 4.33277 -16.3332 -101.595 -0.124053 -0.117657 -0.788149 0.450211 0.100468 0.45373 -2.10696 0.0580692 -0.720802 -0.0175308 -0.457109 -5.16344 0.0202825 -1.82001 -0.185536 -1.25227 33.2683 1.44547 10.7936 0.50239 5.99844 15.3736 -1.06083 5.02901 -1.1488 2.89483 -7.48159 0.518091 -3.8339 -0.127655 -2.78565 -26.7351 0.484475 -9.07659 0.160334 -0.164161 0.173062 -3.14783 -168.183 0.422626 -58.2284 0.196887 -4.04347 0.161336 -20.9531 -1054.82 -31.668 -345.544 -10.6035 -12.5097 -10.3621 -110.99 394.586 -16.8922 130.216 -5.749 -18.4282 -5.21125 42.421 -301.256 -1357.08 -0.123543 -0.121766 -0.759645 0.432224 0.109947 0.437138 -2.07395 0.05648 -0.70932 -0.0170992 -0.449598 -5.18117 0.0196896 -1.82332 -0.180607 -1.25005 32.2156 1.40583 10.4507 0.487965 5.80533 14.8579 -1.03305 4.85944 -1.11861 2.7962 -7.71961 0.503794 -3.87726 -0.124805 -2.79902 -26.2139 0.471214 -8.89859 0.155944 -0.160079 0.168326 -3.08532 -167.031 0.410238 -57.7876 0.191238 -3.93602 0.156641 -20.7657 -1023.04 -30.7999 -335.112 -10.3128 -12.1536 -10.0781 -107.625 382.195 -16.451 126.117 -5.59901 -17.945 -5.07543 41.0786 -294.809 -1331.54 +29 0.401107 -0.41789 1.18443 1.72175 1.24898 -1.07572 7.09728 0.365652 2.23963 0.322104 1.40808 -18.1402 -0.280567 -6.22257 0.0112147 -3.94342 -44.5259 3.82588 -15.287 2.37962 -8.47676 66.2645 4.53808 24.2725 4.4261 15.417 -90.2942 0.0768739 -28.0849 -0.114668 -16.2388 94.3195 3.33199 30.351 1.13133 2.96164 1.12299 9.35894 -588.632 -6.15114 -200.094 -2.16788 0.0807332 -2.07453 -69.3476 1254.1 -67.9333 427.033 -21.7592 -40.4517 -22.036 148.369 1914.1 93.0213 682.666 33.5061 92.5272 35.8767 257.783 1114.58 1877.4 0.386667 -0.414562 1.15887 1.66691 1.2282 -1.04982 6.87152 0.355474 2.16783 0.313113 1.36316 -17.8168 -0.272906 -6.10998 0.0107598 -3.8702 -43.4307 3.71905 -14.9099 2.31259 -8.27008 64.2945 4.41158 23.5549 4.30233 14.9627 -88.2958 0.0740874 -27.4751 -0.112395 -15.8902 91.4514 3.23926 29.4247 1.09985 2.879 1.09174 9.07095 -576.213 -5.98314 -195.849 -2.10866 0.0753654 -2.01789 -67.8605 1222 -66.035 416.087 -21.1505 -39.31 -21.42 144.557 1858.55 90.43 662.907 32.5735 89.9425 34.8784 250.355 1081.47 1811.65 -0.00754581 -0.00660881 -0.0557686 0.105709 -0.0320871 0.0215728 -0.13576 -0.0714632 -0.0478055 -0.145917 -0.00835338 -0.284624 0.135074 -0.153247 0.137852 -0.116288 2.22885 0.172283 0.745169 0.684127 0.403563 4.0143 2.99752 1.16302 2.29148 0.513472 2.13996 -2.85941 0.58876 -1.43876 0.39353 -1.82068 -0.640239 -0.631388 -0.215116 -1.30529 -0.239358 -0.22433 -9.04328 2.83529 -4.24318 0.849617 2.89311 0.876927 -2.21682 -66.9339 -3.6755 -22.3695 -1.13184 -13.9038 -1.12574 -7.4818 114.439 57.9657 34.9743 18.5798 44.2894 19.7157 9.45546 -21.671 -83.1009 -0.00761102 -0.00707256 -0.0536049 0.102192 -0.0301619 0.0206295 -0.134441 -0.0694943 -0.0473022 -0.141888 -0.00862115 -0.290326 0.131315 -0.153538 0.134014 -0.115797 2.15467 0.167381 0.720373 0.665046 0.389846 3.89183 2.91411 1.12701 2.22772 0.496905 2.0458 -2.78022 0.5608 -1.39894 0.375617 -1.79199 -0.622599 -0.621208 -0.20919 -1.26925 -0.232762 -0.220593 -9.07815 2.75638 -4.22093 0.825963 2.81255 0.852516 -2.18729 -64.8297 -3.57108 -21.6664 -1.09961 -13.516 -1.0937 -7.24661 111.053 56.3527 33.9329 18.0626 43.0571 19.167 9.16881 -21.2644 -81.8763 -0.22334 0.0907896 -1.03075 -0.910105 -0.954607 1.3388 -4.05319 0.163957 -1.42431 0.11697 -0.93102 3.92825 0.149174 1.3027 0.247946 0.74152 36.5291 1.72588 11.7253 1.00184 6.21917 -34.9691 -2.51517 -11.1898 -0.933331 -6.50902 68.9198 -0.59723 22.8592 -0.324898 13.8755 -55.1851 1.40386 -19.0664 0.495573 0.995734 0.466465 -6.80369 127.25 3.23227 42.2799 1.06784 5.37295 1.09583 14.002 -970.805 -36.2051 -315.867 -12.2936 -21.2533 -11.8974 -100.295 -1007.87 -51.8671 -327.352 -15.8577 -21.8765 -16.2313 -102.887 -667.922 -1562.39 -0.216846 0.0892606 -1.0034 -0.884427 -0.930145 1.30269 -3.93897 0.159499 -1.38423 0.113792 -0.904883 3.84153 0.145111 1.27398 0.241192 0.725391 35.5462 1.67902 11.41 0.974653 6.05233 -33.9987 -2.44637 -10.8791 -0.907674 -6.32814 67.0965 -0.580767 22.2545 -0.315924 13.5084 -53.6464 1.3657 -18.5352 0.482099 0.968682 0.453787 -6.61438 124.219 3.14422 41.2735 1.03874 5.22658 1.06597 13.669 -944.559 -35.2215 -307.33 -11.9597 -20.6761 -11.5742 -97.5854 -980.061 -50.4486 -318.315 -15.4238 -21.2759 -15.7873 -100.045 -649.398 -1518.07 0.00515404 0.00882896 0.0114338 -0.0930275 -0.0126122 0.0901477 0.0879931 0.0249868 0.0305919 0.0773216 0.0140892 0.392017 -0.0270881 0.130818 0.275722 0.0630766 -0.48329 -0.68629 -0.198161 -0.938551 -0.0783385 -3.36471 -1.13227 -1.18412 -1.06053 -0.652881 0.899671 0.0453767 0.127162 0.330431 -0.0685536 1.11012 0.208842 0.380747 0.0712261 0.646798 0.0683812 0.134869 12.7676 -0.581311 4.26063 -0.210812 5.92805 -0.226663 1.42766 15.5917 14.9057 6.00729 5.26891 20.3848 4.77256 2.53405 -91.4371 -20.7563 -31.7166 -7.24518 -19.4436 -6.86992 -11.4438 12.4039 68.8189 0.00546586 0.0097533 0.00993857 -0.089476 -0.0141333 0.0883029 0.0893569 0.0242997 0.0310135 0.075201 0.0144642 0.406291 -0.0263378 0.135582 0.268149 0.0663722 -0.444355 -0.667303 -0.184132 -0.912584 -0.0710055 -3.25403 -1.10091 -1.14545 -1.03116 -0.631189 0.939104 0.0441789 0.145197 0.321427 -0.0536212 1.11116 0.203099 0.380812 0.0692673 0.629059 0.0665008 0.134681 12.9543 -0.565211 4.32294 -0.204975 5.76524 -0.220389 1.44837 14.606 14.4933 5.65576 5.12314 19.8209 4.64051 2.40181 -88.5911 -20.1815 -30.7327 -7.04449 -18.9051 -6.67966 -11.091 12.3261 68.67 0.0997429 0.135092 0.567795 -1.00052 -0.682379 0.328298 1.7186 -0.0426772 0.55826 -0.040702 0.342064 5.96629 0.0379133 1.82769 0.0871457 1.04585 -23.4999 -1.0199 -8.11883 -0.709731 -4.66731 -36.0234 3.10453 -12.2177 2.08847 -7.90196 48.6822 -2.2863 15.0908 -1.34266 8.32768 22.0217 -0.359858 7.22029 -0.118454 -0.331059 -0.118377 2.32509 194.519 0.823609 61.3866 0.277092 1.93205 0.263241 18.141 732.128 22.3564 250.464 8.08843 16.1136 7.57055 87.5999 -974.506 51.1582 -328.921 15.8866 34.2155 16.2155 -112.438 250.3 1241.26 0.102019 0.144096 0.539945 -0.962419 -0.68451 0.326128 1.71408 -0.0414873 0.557176 -0.0394972 0.341267 6.07668 0.0368971 1.869 0.0849722 1.07213 -22.5996 -0.990714 -7.81039 -0.688836 -4.48735 -34.8425 3.0222 -11.8181 2.0332 -7.64634 48.0843 -2.22107 14.9232 -1.30343 8.24783 21.78 -0.349823 7.14324 -0.11515 -0.321227 -0.115075 2.30177 195.092 0.80153 61.6745 0.269669 1.88373 0.256202 18.3019 706.721 21.7179 241.808 7.8581 15.6419 7.35454 84.5949 -944.288 49.8061 -318.733 15.4687 33.3135 15.788 -108.964 246.515 1227.02 -0.00407914 -0.0115146 0.0190481 0.0129808 -0.126193 0.0504768 -0.0752587 -0.060709 -0.0297981 -0.0626668 -0.0207835 -0.512857 -0.099036 -0.191057 -0.107256 -0.122616 -0.72401 1.462 -0.224336 1.25267 -0.107037 0.476714 -1.4139 0.15354 -1.54938 0.0738892 8.99563 -0.0246423 3.18947 -0.00153464 2.03196 -1.01569 -0.540864 -0.380998 -0.172941 -0.55824 -0.185404 -0.154831 -16.7676 -2.13859 -6.02549 -0.690796 -2.31788 -0.721772 -2.29423 20.4079 -27.2451 6.49913 -8.86983 -23.3509 -9.09005 1.97929 13.3529 -26.5932 4.35316 -8.65861 -29.1297 -8.93165 1.37988 -12.1108 -76.8184 -0.00457384 -0.0126706 0.0198003 0.0113385 -0.120281 0.0484025 -0.0785849 -0.0590594 -0.0307859 -0.0609629 -0.0213078 -0.530525 -0.0963277 -0.196409 -0.104333 -0.125631 -0.727954 1.42157 -0.226167 1.21805 -0.108995 0.4394 -1.37526 0.141232 -1.5071 0.0669682 8.66089 -0.0240067 3.07258 -0.00161462 1.95851 -1.03573 -0.526167 -0.386589 -0.168244 -0.543061 -0.180365 -0.15598 -16.992 -2.0801 -6.0886 -0.671909 -2.25471 -0.702033 -2.30762 20.2926 -26.4916 6.46996 -8.62455 -22.7055 -8.83864 1.97531 12.5299 -25.8664 4.08118 -8.42201 -28.3349 -8.68755 1.29095 -12.2043 -77.2175 -0.220536 0.0423738 -1.12961 -0.827157 -0.725987 1.37576 -3.87187 0.053608 -1.38566 0.0517579 -0.928532 1.86238 0.0739498 0.416031 0.154186 0.127836 43.193 0.862055 13.9239 0.664968 7.29383 -29.5266 -2.12342 -10.3289 -1.366 -6.45156 53.3029 -0.156895 17.6215 -0.139324 10.7047 -51.0199 0.430547 -17.8584 0.166319 0.390509 0.142767 -6.51727 60.8202 1.60868 15.8458 0.529644 3.36688 0.52496 2.29857 -1238.29 -19.0163 -404.435 -6.65173 -14.653 -6.20358 -129.459 -790.81 -39.2762 -272.495 -12.7324 -26.0241 -12.9903 -96.6568 -597.702 -1672.62 -0.213608 0.043572 -1.10107 -0.802807 -0.710282 1.33968 -3.75858 0.0521751 -1.34531 0.0503869 -0.901676 1.86276 0.0719608 0.421732 0.150071 0.134582 42.062 0.838937 13.5598 0.647134 7.10431 -28.6919 -2.06569 -10.0374 -1.32877 -6.26977 52.0039 -0.15179 17.1925 -0.134932 10.4438 -49.5637 0.419055 -17.3499 0.161872 0.380205 0.138957 -6.33241 60.274 1.56541 15.7843 0.515401 3.277 0.510841 2.35927 -1205.49 -18.5056 -393.728 -6.47305 -14.2595 -6.037 -126.036 -768.762 -38.2087 -264.904 -12.3864 -25.3151 -12.6372 -93.9684 -580.859 -1623.36 -0.00363364 -0.0113281 0.0626778 0.123613 -1.09905 0.525473 -0.067092 -0.0183818 -0.0118093 0.00348114 -9.44244e-05 -0.517774 -0.130006 -0.1173 -0.0233516 -0.0270522 -2.5716 0.315429 -0.939471 -0.143365 -0.5364 4.63634 0.957232 1.74952 -0.10675 1.08538 79.9343 0.288365 26.7113 0.602007 16.6442 -0.883176 -0.158007 -0.204676 -0.0551463 0.0291227 -0.0500175 -0.00559816 -17.0375 -2.80103 -4.49361 -0.981046 -0.507065 -0.932295 -0.690231 78.577 -6.28973 27.9488 -2.29493 3.06372 -2.57144 10.3767 130.855 18.6181 47.5124 6.60776 -1.53183 6.27302 18.5052 -10.2108 -71.3267 -0.00463723 -0.013786 0.0635464 0.117736 -1.0637 0.509342 -0.0746914 -0.017883 -0.0146599 0.00336207 -0.0020183 -0.56302 -0.126417 -0.133966 -0.0227468 -0.0383041 -2.55299 0.306403 -0.931148 -0.139675 -0.532305 4.46123 0.929925 1.6854 -0.104279 1.04585 77.534 0.280223 25.9092 0.584903 16.1455 -0.939718 -0.153719 -0.226224 -0.0536478 0.028122 -0.0486637 -0.0146611 -17.8466 -2.72369 -4.7973 -0.953957 -0.493922 -0.906561 -0.814599 77.4636 -6.10967 27.5322 -2.22927 2.98454 -2.49815 10.2106 126.342 18.0873 45.8986 6.41964 -1.49864 6.0942 17.8922 -10.6218 -73.7222 0.246193 0.0500169 1.53839 0.745478 -0.568361 -1.25779 4.26234 0.23153 1.38343 0.0857783 0.799326 2.00115 0.0519929 0.624114 0.208788 0.352607 -65.6671 3.03751 -22.2176 2.15563 -13.1899 29.229 -3.8017 8.17733 -2.01826 4.68439 38.5191 0.574624 11.814 0.14072 6.61648 55.4769 2.08973 18.2188 0.738338 0.848632 0.721045 5.88125 61.7677 1.10926 19.7101 0.320756 4.38132 0.280755 6.06181 2100.32 -59.4204 707.654 -20.1844 -39.6125 -20.1872 240.958 861.041 -65.5749 258.564 -26.781 -32.7995 -25.0188 65.4735 642.216 2003.21 0.235847 0.0403198 1.50378 0.716792 -0.5389 -1.22735 4.11299 0.224919 1.33461 0.0832079 0.770776 1.77185 0.0503331 0.548733 0.202757 0.307876 -64.0086 2.95108 -21.6557 2.09363 -12.8569 28.257 -3.70014 7.89592 -1.96542 4.52088 36.9787 0.55818 11.3281 0.136114 6.33745 53.6628 2.0301 17.6211 0.717267 0.823406 0.700441 5.68688 56.4198 1.07394 17.949 0.31037 4.25478 0.271494 5.4869 2045.35 -57.7272 689.122 -19.6095 -38.4685 -19.6124 234.641 833.911 -63.8349 250.293 -26.0681 -31.9534 -24.3536 63.2796 621.968 1934.03 -0.0480312 0.248567 0.141474 -2.3359 -5.50183 3.21778 -0.813652 0.157827 -0.295811 -0.117263 -0.186109 10.9135 -0.160369 3.14318 0.175604 1.71598 -5.15055 1.20886 -0.987917 -0.543487 -0.280468 -88.7611 -2.18403 -30.5556 0.0832933 -19.7803 386.516 0.422845 124.848 3.72382 73.1437 -10.6686 1.39829 -3.78069 0.590052 -1.0597 0.518324 -1.35503 354.175 -3.43298 107.511 -1.17269 3.9602 -1.17337 28.851 143.856 -22.65 34.3636 -4.97457 10.4923 -4.93975 3.00201 -2533.09 -52.0964 -864.106 -21.5581 -6.99392 -18.2802 -301.169 -125.364 505.008 -0.0378078 0.263193 0.118705 -2.25224 -5.38476 3.13875 -0.712096 0.153562 -0.261142 -0.113616 -0.164918 11.0735 -0.155887 3.21051 0.171472 1.76132 -4.65286 1.17638 -0.841082 -0.526535 -0.198757 -85.9433 -2.1191 -29.589 0.0846811 -19.1594 377.056 0.413016 121.806 3.62443 71.369 -9.67099 1.3605 -3.44073 0.57404 -1.0268 0.50428 -1.23828 354.3 -3.33704 107.851 -1.13992 3.86624 -1.14058 29.1619 133.184 -22.0414 31.1616 -4.84322 10.1659 -4.80921 2.15462 -2456.13 -50.5694 -837.894 -20.9328 -6.7302 -17.7457 -292.061 -115.653 527.52 -0.300344 0.264943 -0.958459 -1.24897 -1.29604 1.10051 -5.30622 0.144039 -1.96448 -0.0365237 -1.29405 11.1804 -0.0452589 3.55548 0.349653 2.0724 39.518 0.83679 12.4236 -0.639053 6.77631 -47.8308 -4.87611 -15.2214 -3.63305 -9.63224 86.0807 -4.08966 29.5549 -2.36921 18.1733 -70.4256 1.15688 -25.2728 0.519432 -0.500186 0.404264 -9.60692 352.293 -0.879907 113.948 -0.297208 7.45819 -0.280125 35.6224 -1220.55 -19.7827 -391.987 -5.49848 10.2703 -6.16699 -120.677 -1374.99 -108.649 -447.189 -32.6778 -81.3639 -32.5405 -139.177 -831.194 -1448.67 -0.289091 0.26455 -0.938731 -1.20803 -1.27112 1.07387 -5.13326 0.140181 -1.90133 -0.0353161 -1.25288 11.0163 -0.0439205 3.50566 0.340128 2.04429 38.5637 0.814496 12.1264 -0.62036 6.61732 -46.3842 -4.73702 -14.7585 -3.52931 -9.34004 84.0603 -3.97395 28.8582 -2.30182 17.7434 -68.2448 1.126 -24.4955 0.505453 -0.484596 0.393493 -9.31463 345.587 -0.853757 111.812 -0.288403 7.25496 -0.271783 34.9776 -1189.63 -19.2529 -382.096 -5.35208 9.9654 -6.00222 -117.659 -1334.57 -105.563 -434.011 -31.7442 -79.0506 -31.6113 -135.049 -806.134 -1397.13 0.0480633 0.0326503 0.417483 0.352118 -0.409877 -0.470473 0.820007 0.390028 0.254557 0.100348 0.149295 1.31745 -0.308828 0.480156 -0.232496 0.301122 -18.3212 4.20735 -6.48006 1.13177 -4.09557 13.4366 -9.2753 4.95945 -5.06372 2.70375 27.3248 -0.104563 9.18785 -1.31287 5.35717 10.5553 3.37396 3.36878 1.26072 0.885327 1.19754 1.01429 40.7277 -6.42295 14.4368 -2.09115 -4.8312 -2.15581 5.391 601.969 -90.5456 209.267 -29.833 -23.4113 -30.5185 75.5637 385.245 -173.433 138.116 -66.3417 -94.1262 -59.5258 52.8742 120.953 450.446 0.0450349 0.0276479 0.410166 0.338561 -0.391896 -0.459835 0.782634 0.379105 0.242572 0.0974656 0.142162 1.19548 -0.300313 0.438319 -0.226113 0.275632 -17.9055 4.08956 -6.33132 1.09964 -4.00077 12.9908 -9.01946 4.79719 -4.92436 2.61349 26.3443 -0.10193 8.85861 -1.27669 5.16382 10.1363 3.27947 3.23285 1.22541 0.859918 1.16399 0.971708 37.8169 -6.24587 13.4417 -2.03349 -4.69856 -2.09636 5.04262 587.278 -88.0104 204.135 -28.9978 -22.746 -29.6643 73.6946 373.149 -168.65 133.809 -64.5121 -91.5365 -57.8851 51.2445 116.51 431.592 0.0817128 0.123257 0.380188 -1.05491 -0.277411 0.362153 1.36722 -0.0230945 0.465014 -0.0264969 0.27531 5.40588 0.0393753 1.80809 0.0329488 1.02392 -16.7066 -0.570751 -5.61123 -0.380336 -3.22062 -38.0055 3.57079 -12.9491 1.93115 -8.46591 19.7985 -0.600466 5.69116 -1.42233 2.86417 17.0165 -0.189451 5.75086 -0.0623392 -0.203942 -0.0677794 1.97193 175.318 0.853153 58.5773 0.271916 0.77481 0.252031 19.6341 553.231 13.0914 185.416 4.56888 9.09396 4.33434 62.4053 -1028.37 59.6018 -348.147 18.2429 30.0002 19.1857 -119.438 187.871 1007.17 0.0834558 0.130239 0.359017 -1.01712 -0.286753 0.358139 1.36256 -0.0224502 0.463217 -0.0256802 0.274361 5.47977 0.0383196 1.83258 0.0322944 1.04036 -16.0096 -0.554432 -5.37765 -0.368984 -3.08439 -36.8009 3.47464 -12.5398 1.88018 -8.20081 19.8498 -0.583054 5.73385 -1.38123 2.90554 16.8204 -0.184165 5.68344 -0.0605996 -0.197607 -0.0658878 1.94801 175.272 0.830272 58.5587 0.264633 0.758903 0.245295 19.6252 532.751 12.7176 178.559 4.43864 8.82409 4.21064 60.1021 -997.191 58.0001 -337.605 17.7539 29.214 18.6704 -115.829 184.949 994.634 0.0121361 0.010405 0.0909736 -0.170743 0.0534003 -0.0358629 0.221724 -0.0985509 0.0577714 -0.0991672 0.0177866 0.456634 -0.0050269 0.186402 -0.0214683 0.115358 -3.44167 0.272699 -1.24414 0.441409 -0.6847 -6.51656 1.82276 -1.88344 1.00548 -1.12492 -3.60963 -0.561242 -1.2888 0.380099 -0.92601 3.01271 -0.886118 0.861499 -0.297076 -0.889912 -0.321279 0.192604 14.6889 -0.102651 5.62252 -0.0473256 -0.450593 -0.0380023 2.35546 97.8842 -4.95782 34.6144 -1.63469 -8.14598 -1.55393 12.8459 -186.769 33.7679 -56.9584 12.8001 18.4352 12.4433 -15.3173 36.3116 138.135 0.0124061 0.0115398 0.0871906 -0.16475 0.0496359 -0.0341787 0.221062 -0.0958159 0.0580112 -0.0964057 0.0184084 0.474191 -0.00486432 0.191318 -0.0208475 0.118221 -3.32255 0.265337 -1.20165 0.429403 -0.660726 -6.31224 1.77289 -1.82321 0.978046 -1.0888 -3.43175 -0.545745 -1.22713 0.36973 -0.88477 2.9788 -0.861526 0.85427 -0.288832 -0.86513 -0.312365 0.192897 14.9231 -0.0993124 5.68071 -0.0458474 -0.437557 -0.0367817 2.36167 94.7247 -4.8241 33.5043 -1.59062 -7.92449 -1.51209 12.4385 -181.147 32.8443 -55.2288 12.4499 17.9324 12.1027 -14.8408 35.7537 136.777 -0.164426 -0.0309464 -0.928124 -0.377328 -0.576604 1.12459 -2.88328 0.0634699 -1.01265 0.0326925 -0.692404 -1.28907 0.007344 -0.806931 0.101325 -0.763365 37.7883 0.470861 12.4174 -0.223675 7.10683 -15.4899 -0.832543 -4.10054 -0.937485 -2.181 37.6335 -0.461272 11.8055 -0.778368 6.88468 -37.9386 0.489047 -13.1162 0.157471 0.185002 0.203586 -4.6734 -40.5295 0.154357 -21.4564 0.0437527 2.11798 0.0645161 -12.4369 -1153.67 -12.5193 -381.25 -4.27712 1.53269 -3.36258 -124.829 -477.155 -19.7352 -138.011 -6.80667 -21.4432 -6.11465 -32.679 -443.79 -1373.22 -0.159294 -0.0289078 -0.903026 -0.365529 -0.562117 1.09335 -2.79754 0.0616994 -0.982613 0.0318031 -0.671974 -1.22817 0.00713663 -0.775945 0.0984852 -0.736872 36.7435 0.457732 12.0742 -0.217175 6.91069 -15.0288 -0.808632 -3.97677 -0.910674 -2.11448 36.629 -0.448181 11.4918 -0.756227 6.70218 -36.8292 0.475429 -12.7331 0.153091 0.180076 0.197904 -4.53714 -38.8695 0.149998 -20.678 0.0425173 2.05862 0.0626942 -12.0278 -1121.54 -12.1691 -370.634 -4.15751 1.48572 -3.26876 -121.354 -463.192 -19.1697 -133.949 -6.61128 -20.8307 -5.93899 -31.6999 -430.922 -1332.53 -0.0150003 -0.0243173 -0.0335432 0.292672 -0.0551501 -0.257608 -0.260508 -0.0215956 -0.0793369 0.0180528 -0.046301 -1.09788 -0.087318 -0.324834 0.142603 -0.188552 1.37386 0.088641 0.46386 0.0285872 0.249504 9.99702 -0.332163 3.31405 -0.690287 2.05709 3.85223 -3.12734 1.10036 -1.00203 0.710393 -3.32964 -0.183064 -1.04768 -0.0669762 0.150379 -0.0653838 -0.308012 -36.0867 -1.88974 -11.1474 -0.662682 3.07296 -0.642054 -3.12472 -43.1149 -1.91876 -14.5043 -0.371804 -0.680072 -0.405393 -4.92318 256.613 -4.8576 85.4349 -1.84025 -11.0111 -1.52812 28.4453 -37.6543 -203.206 -0.0162793 -0.0279709 -0.0284113 0.281321 -0.0464446 -0.253167 -0.267679 -0.0210196 -0.0819445 0.0175379 -0.0479279 -1.1613 -0.0849773 -0.347139 0.13868 -0.202187 1.2473 0.0859614 0.421463 0.0273336 0.224687 9.66754 -0.323733 3.20457 -0.672139 1.98942 3.48736 -3.04275 0.983517 -0.97524 0.638628 -3.35956 -0.178182 -1.05946 -0.0651877 0.146087 -0.0636397 -0.313134 -37.1215 -1.83908 -11.5173 -0.64491 2.98843 -0.624846 -3.26481 -40.0569 -1.86089 -13.4803 -0.359744 -0.651511 -0.392481 -4.57875 248.656 -4.73574 82.7828 -1.79381 -10.7223 -1.4899 27.5605 -37.6483 -204.341 +30 0.385073 -0.399186 1.13058 1.63532 1.29168 -1.06432 6.81424 0.400585 2.32075 0.304708 1.45633 -17.3248 -0.108224 -5.5532 -0.102983 -3.47412 -42.4987 3.41365 -14.4089 2.8442 -8.2533 62.9406 5.41813 23.1448 5.24049 14.7094 -93.3517 -0.935808 -29.2602 -0.553994 -16.9114 90.561 3.63812 30.6526 1.29981 2.80319 1.27021 10.5235 -562.134 -2.4249 -182.671 -0.754161 -2.37831 -0.785974 -57.704 1196.98 -60.3729 404.165 -18.7342 -49.3627 -19.4561 138.207 1818.11 109.694 650.163 37.8363 107.852 40.8626 247.214 1070.19 1810.07 0.371359 -0.395686 1.10591 1.58348 1.26858 -1.03842 6.5988 0.38945 2.24755 0.296205 1.41059 -17.009 -0.105312 -5.45412 -0.100274 -3.41087 -41.4483 3.31829 -14.0522 2.76447 -8.0505 61.0742 5.26746 22.4624 5.09438 14.2771 -91.2275 -0.910588 -28.6041 -0.53952 -16.5358 87.8188 3.53701 29.7255 1.26369 2.72501 1.23491 10.2059 -550.125 -2.3596 -178.8 -0.733909 -2.31554 -0.764841 -56.5025 1166.25 -58.6853 393.78 -18.2097 -47.9771 -18.9119 134.651 1765.44 106.645 631.378 36.7848 104.846 39.7273 240.104 1038.5 1747.35 0.00870866 0.00762865 0.0643952 -0.122057 0.0369969 -0.0248227 0.156672 0.129877 0.0506466 0.225632 0.00684411 0.328496 0.0421259 0.134831 0.176694 0.0869637 -2.57367 -0.383511 -0.872582 -0.732176 -0.469507 -4.63512 -2.05846 -1.34916 -1.87143 -0.542606 -2.46751 -1.24919 -0.711577 -0.618772 -0.429975 2.10109 1.16141 0.688318 0.399139 2.01654 0.41729 0.217637 10.4367 0.888505 4.01375 0.375372 3.71672 0.389436 1.70753 77.2895 7.94286 26.0735 2.77796 14.8967 2.5591 8.89206 -132.138 -40.2604 -40.5026 -14.3925 -36.4137 -14.1612 -10.9267 25.0085 95.9001 0.00878196 0.00815923 0.0619015 -0.118 0.0347833 -0.0237386 0.155133 0.12629 0.0501854 0.219395 0.00722716 0.334979 0.0409723 0.136301 0.171811 0.0876879 -2.48811 -0.372732 -0.843645 -0.711746 -0.453589 -4.4938 -2.00105 -1.30743 -1.81928 -0.524889 -2.35915 -1.21441 -0.6785 -0.601519 -0.410022 2.06784 1.12933 0.677638 0.388116 1.96081 0.405765 0.214451 10.4749 0.864173 4.01189 0.365065 3.61401 0.378738 1.69682 74.8617 7.71972 25.2554 2.69996 14.4811 2.48718 8.61369 -128.23 -39.1376 -39.2973 -13.9912 -35.3993 -13.7663 -10.5956 24.5379 94.4793 0.314963 -0.13557 1.49912 1.42178 0.484256 -1.53785 5.71197 0.0240672 1.94414 0.094736 1.23306 -5.88765 0.0447682 -2.0551 0.0836538 -1.33335 -53.143 -0.152493 -16.8575 -0.0587988 -8.83258 54.6124 2.063 18.3936 1.21128 10.6902 -35.0516 -1.15219 -11.6681 -0.64328 -7.21176 77.7514 0.337578 26.2908 0.0614611 0.953177 0.105696 9.01317 -190.957 0.945517 -65.6616 0.318113 1.77024 0.323354 -23.2416 1412.47 10.893 456.017 1.18229 6.14139 2.48983 142.361 1573.87 45.1624 528.824 13.0927 29.4298 13.461 178.549 940.939 2170.93 0.304933 -0.135285 1.46102 1.37994 0.476752 -1.49739 5.54307 0.0233505 1.88674 0.0921041 1.19678 -5.80066 0.043523 -2.02359 0.0813311 -1.31175 -51.7426 -0.149196 -16.4141 -0.0577321 -8.60184 53.0638 2.0061 17.8721 1.17754 10.3867 -34.3012 -1.12135 -11.4185 -0.626119 -7.05636 75.5114 0.327822 25.534 0.0596083 0.926742 0.102631 8.75404 -187.336 0.91921 -64.4 0.309268 1.72108 0.314359 -22.7843 1374.81 10.6111 443.868 1.1553 5.98334 2.42707 138.575 1529.8 43.9183 514.018 12.7313 28.6136 13.0897 173.551 914.189 2105.62 0.00397652 0.0106926 -0.0139015 -0.0548011 0.280853 -0.122294 0.0688524 0.0131117 0.0231438 0.0466487 0.0185163 0.475547 0.0404683 0.163914 0.224786 0.123361 0.619901 -0.176659 0.246037 -0.359103 0.148308 -1.9759 0.531682 -0.675914 0.133158 -0.472381 -19.2675 0.146072 -5.91814 0.124851 -3.44125 0.872575 0.109643 0.292611 0.0335718 0.39044 0.0364944 0.0987246 15.4962 0.869943 5.28333 0.282397 4.83509 0.307174 1.84221 -20.3589 3.8178 -7.64913 1.38783 7.77103 1.4004 -3.11927 -53.6396 9.50954 -18.2536 4.04766 2.29002 3.77356 -6.3827 9.77137 66.0527 0.00444451 0.0118838 -0.0150195 -0.0520353 0.27073 -0.118105 0.0717769 0.0127527 0.0241156 0.0453772 0.0189773 0.494353 0.0393563 0.170046 0.218626 0.126366 0.635387 -0.171711 0.250149 -0.349095 0.1508 -1.89866 0.517187 -0.649613 0.129645 -0.454661 -18.6543 0.142111 -5.72752 0.121546 -3.32975 0.888785 0.106642 0.297985 0.0326531 0.379798 0.0354949 0.100496 15.7545 0.846038 5.36644 0.274638 4.7026 0.298732 1.86785 -20.5045 3.71087 -7.67466 1.34897 7.55444 1.36124 -3.11259 -51.7478 9.25032 -17.6113 3.93713 2.22975 3.67051 -6.15944 9.83817 66.4566 -0.0985439 -0.133766 -0.555402 0.995941 0.603185 -0.299519 -1.69829 0.039559 -0.592233 0.075143 -0.384906 -5.9096 -0.0412704 -1.97625 0.149238 -1.22384 22.9836 1.26812 7.85824 1.11833 4.44217 35.8576 -3.41245 12.4407 -2.19012 7.78178 -43.0772 3.78225 -13.5307 3.00443 -7.90278 -21.7628 0.333369 -7.48057 0.111988 0.624218 0.107762 -2.64916 -192.69 -0.89596 -64.3887 -0.3131 3.16671 -0.30978 -21.6098 -716.01 -27.4962 -243.239 -9.28991 -24.586 -9.60005 -83.9566 970.014 -56.7391 332.446 -17.8785 -36.0665 -18.3718 116.849 -247.365 -1227.74 -0.100872 -0.142855 -0.527845 0.957922 0.60757 -0.298166 -1.69449 0.0384546 -0.590271 0.0729925 -0.382966 -6.0226 -0.0401622 -2.01383 0.144922 -1.24544 22.0965 1.23211 7.55664 1.08621 4.2682 34.6805 -3.32168 12.0348 -2.13207 7.52931 -42.636 3.67595 -13.4069 2.91957 -7.83517 -21.5296 0.324061 -7.39683 0.108861 0.606335 0.10475 -2.6171 -193.337 -0.871897 -64.6018 -0.304689 3.07505 -0.301465 -21.678 -691.025 -26.7165 -234.774 -9.02657 -23.8816 -9.3283 -81.0494 939.906 -55.234 322.157 -17.406 -35.1138 -17.8852 113.252 -243.673 -1213.96 0.0110609 0.0181044 0.0235617 -0.213251 0.0391419 0.190514 0.202972 0.0341231 0.071087 0.00465863 0.0427991 0.81824 0.090207 0.287668 -0.0609202 0.177677 -0.852706 -0.292281 -0.256148 0.0889167 -0.0529457 -8.00488 0.331438 -2.68482 0.964363 -1.69941 -2.70143 -0.163855 -0.71057 -0.155791 -0.348884 2.7346 0.306517 0.943494 0.115464 0.0445134 0.113915 0.336294 26.8761 1.94957 9.28479 0.673197 -1.30715 0.683948 3.31761 23.6416 5.54729 7.37158 1.20849 -1.59616 1.64222 2.14664 -225.893 5.59365 -75.6646 2.16837 17.2527 1.74711 -25.4872 32.5792 162.043 0.0121587 0.0210082 0.0199677 -0.204422 0.0324187 0.186867 0.209856 0.033228 0.073307 0.00457215 0.0441534 0.869124 0.0877582 0.304253 -0.0591912 0.187542 -0.774211 -0.283641 -0.230641 0.0869414 -0.0401736 -7.72899 0.322815 -2.59236 0.938544 -1.64141 -2.42492 -0.159257 -0.623468 -0.151229 -0.298596 2.77024 0.298474 0.954668 0.112419 0.0436594 0.110913 0.339537 27.7202 1.89664 9.55791 0.654918 -1.27004 0.66537 3.40301 21.963 5.38348 6.8239 1.17168 -1.56104 1.59331 1.97121 -218.632 5.44906 -73.2336 2.11181 16.7914 1.70214 -24.669 32.6688 163.388 -0.285989 0.0632111 -1.51095 -1.20344 -0.214176 1.5194 -5.01695 -0.0801128 -1.70843 -0.00506508 -1.08425 2.7978 -0.0685298 1.22934 -0.00174051 0.851208 57.7923 -0.629682 18.1875 0.0914882 9.51704 -42.9447 -1.11214 -14.4268 -1.19624 -8.79962 15.8694 -2.85643 5.51303 -1.31081 4.09579 -66.0909 -0.756532 -22.3692 -0.220264 -0.127806 -0.264722 -7.66899 91.5775 -1.47595 36.9718 -0.473689 0.000760168 -0.516142 16.7217 -1657.02 8.62971 -532.733 2.52634 -4.3525 2.95392 -164.644 -1150.06 -21.8309 -385.642 -7.31897 -23.7319 -6.89346 -129.946 -774.157 -2135.68 -0.276096 0.0667818 -1.47466 -1.16647 -0.217309 1.48093 -4.86216 -0.0778968 -1.65583 -0.00485654 -1.05105 2.83648 -0.0666386 1.23425 -0.00155096 0.851131 56.3152 -0.61207 17.7244 0.0894284 9.27746 -41.7031 -1.0816 -14.0098 -1.16334 -8.5455 15.767 -2.7771 5.47292 -1.2739 4.05054 -64.1344 -0.735635 -21.7076 -0.214161 -0.123716 -0.257415 -7.44261 91.5772 -1.43522 36.7982 -0.460605 0.00382525 -0.501913 16.5454 -1613.81 8.38537 -518.866 2.45431 -4.24256 2.8704 -160.374 -1117.5 -21.2322 -374.727 -7.11829 -23.0802 -6.70423 -126.269 -751.723 -2068.96 0.000113934 0.00030564 -0.00139309 -0.00321448 0.0253372 -0.0114971 0.00204892 -0.0123839 0.00505486 -0.036503 0.00520444 0.0137571 0.0276531 0.0198323 -0.0918701 0.0138926 0.0570957 0.659418 -0.106262 1.02351 -0.168211 -0.120705 -1.21993 -0.0397672 -0.240775 0.0105214 -1.84306 0.836975 -1.42381 -0.397106 -1.30938 0.0267533 -0.106132 0.0464128 -0.030462 -0.312855 -0.0363899 0.041138 0.450525 0.595123 0.478356 0.221646 -1.9767 0.205702 0.380981 -1.74398 -13.3884 1.96017 -4.73771 -20.7802 -4.45229 2.29668 -3.4081 -23.0075 -1.12846 -7.48256 -4.55047 -7.68918 -0.369086 0.308091 2.0037 0.000132798 0.000352451 -0.00140644 -0.00307636 0.0245369 -0.011147 0.0021807 -0.0120382 0.00497731 -0.0354844 0.00509771 0.014564 0.0268825 0.0196769 -0.0893067 0.0137446 0.0565629 0.64103 -0.102941 0.994969 -0.163302 -0.116425 -1.1859 -0.0383525 -0.234049 0.0104126 -1.78824 0.813632 -1.38296 -0.386024 -1.27217 0.0276264 -0.10317 0.045662 -0.0296116 -0.304125 -0.0353741 0.0401745 0.46358 0.57854 0.473572 0.21547 -1.92155 0.19997 0.37322 -1.71685 -13.0151 1.89826 -4.6056 -20.2008 -4.32814 2.23016 -3.29582 -22.3656 -1.09123 -7.27379 -4.42336 -7.47463 -0.35686 0.313378 2.03529 0.158396 0.0417333 0.927154 0.312934 0.516353 -1.11696 2.74608 0.0497735 0.962345 0.0394303 0.657727 1.70833 0.193488 0.968986 0.116849 0.815448 -39.5571 0.924991 -13.4799 1.06511 -7.986 12.2716 1.44503 3.75003 0.844752 2.22694 -35.2996 0.326088 -11.0864 0.485952 -6.45724 35.7583 0.482939 12.3605 0.145442 0.409284 0.154834 4.36119 53.1503 4.06116 26.0758 1.39608 2.45871 1.42444 14.2128 1265.01 -16.5123 428.267 -5.77372 -18.8892 -6.117 147.133 361.521 32.2475 114.791 10.2737 19.4905 10.129 34.7786 414.044 1323.88 0.152597 0.0372877 0.904534 0.301086 0.507242 -1.08757 2.65734 0.0483293 0.931415 0.0382597 0.636873 1.59206 0.187989 0.91898 0.113504 0.778845 -38.5206 0.898546 -13.1262 1.03464 -7.77675 11.8673 1.40262 3.62431 0.81964 2.15181 -34.4935 0.316817 -10.8372 0.47208 -6.31343 34.6541 0.468978 11.9798 0.141214 0.397245 0.150336 4.22734 50.2329 3.94575 24.8679 1.35643 2.38834 1.38399 13.6548 1231.1 -16.0384 416.781 -5.60822 -18.3464 -5.94199 143.183 350.205 31.3063 111.169 9.97132 18.9161 9.83134 33.6623 401.555 1281.64 0.404166 -0.974914 0.0223516 3.61703 5.88795 -2.03602 7.12237 0.635137 2.20188 0.92429 1.1871 -42.2449 0.00226065 -14.4304 0.230606 -9.06075 -1.11856 6.20712 -0.970216 5.41208 -0.422564 137.445 7.56761 47.447 4.75879 31.541 -413.932 4.48746 -133.908 1.65479 -79.2435 94.6743 5.68441 30.0813 1.99656 8.3746 1.93178 9.05439 -1365.1 0.00263513 -462.823 0.0140611 4.23555 -0.0108473 -159.533 34.2133 -116.905 22.6992 -39.7632 -101.891 -37.4137 14.8401 3922.47 160.361 1340.58 58.8659 103.887 56.1522 469.356 1120.24 -78.3194 0.37934 -0.98094 0.0506658 3.48775 5.77896 -1.995 6.80408 0.617417 2.10034 0.898107 1.12966 -41.7852 0.002127 -14.2679 0.223116 -8.95253 -1.6327 6.03399 -1.12676 5.25944 -0.524351 133.087 7.35137 45.9483 4.62151 30.5554 -404.372 4.36048 -130.836 1.60351 -77.4329 90.9778 5.52582 28.8881 1.94087 8.13747 1.8779 8.68234 -1342.57 0.00103434 -455.107 0.0131535 4.09451 -0.011067 -156.822 43.5361 -113.645 25.5261 -38.6539 -99.0173 -36.3696 15.6025 3803.39 155.793 1299.95 57.1931 100.906 54.5549 455.181 1079.68 -132.127 0.309537 -0.272797 0.988884 1.29159 1.29116 -1.11102 5.46839 -0.0198266 1.90137 0.220734 1.22935 -11.5134 0.24454 -3.8642 0.0682359 -2.38203 -40.7737 -0.235414 -13.6248 1.13016 -7.38018 49.4618 5.44213 15.6492 4.20911 9.76727 -85.7664 4.33693 -29.5419 2.5499 -18.3335 72.5768 -0.0532943 24.9543 -0.162555 2.13686 -0.0550973 8.84315 -362.8 5.05487 -121.598 1.59577 1.29707 1.69975 -41.0123 1259.35 7.48895 421.043 1.48826 -20.2849 2.24002 141.308 1421.86 120.018 460.684 35.3135 92.8075 35.3684 142.397 856.578 1493.52 0.297883 -0.272533 0.968654 1.24914 1.26692 -1.08429 5.28965 -0.0194156 1.83953 0.214415 1.1897 -11.3473 0.237678 -3.80826 0.0661784 -2.3468 -39.7917 -0.22982 -13.2968 1.09782 -7.2059 47.9639 5.28716 15.1723 4.08925 9.47006 -83.7729 4.21425 -28.8516 2.47742 -17.9028 70.325 -0.0530414 24.1819 -0.15848 2.07585 -0.0540195 8.57071 -355.955 4.913 -119.301 1.55097 1.25763 1.65206 -40.2353 1227.5 7.3006 410.396 1.45322 -19.7016 2.18433 137.735 1380.03 116.613 447.092 34.3055 90.1742 34.3594 138.166 830.713 1440.17 0.00766229 0.0069301 0.0555121 -0.107341 0.0315469 -0.0205764 0.132114 0.0858401 0.0640719 0.168443 0.0336796 0.290051 -0.0828185 0.12847 0.274836 0.106161 -2.42843 -0.168332 -0.754991 -0.488204 -0.438315 -4.10616 -2.78747 -1.53649 -1.56836 -0.681921 -2.10849 0.864952 -0.788668 0.412031 -0.506455 1.70662 0.741598 0.743263 0.276927 1.45335 0.303956 0.365383 9.0788 -1.72293 3.69009 -0.539975 5.72997 -0.558539 1.68396 79.7054 3.8866 25.4352 1.25033 10.8639 0.913041 7.67885 -117.825 -54.5591 -42.64 -20.4016 -30.8476 -19.754 -16.5142 19.591 78.9442 0.00749752 0.00685455 0.0538442 -0.104247 0.0304807 -0.0199335 0.128855 0.0834535 0.0624295 0.163758 0.0328277 0.284424 -0.0805117 0.125711 0.267191 0.103697 -2.35816 -0.163627 -0.733078 -0.474601 -0.425569 -3.98984 -2.70984 -1.49304 -1.52467 -0.662515 -2.04351 0.840892 -0.764615 0.400576 -0.491094 1.66272 0.72098 0.723789 0.269228 1.41293 0.295504 0.355627 8.8771 -1.67494 3.6044 -0.524935 5.57058 -0.542981 1.64279 77.4285 3.778 24.7076 1.2154 10.5612 0.887493 7.45849 -114.507 -53.0397 -41.4402 -19.8334 -29.9884 -19.2039 -16.0501 19.0767 76.9285 -0.0824062 -0.124174 -0.386718 1.05998 0.32955 -0.386396 -1.37863 0.0213699 -0.494789 0.0678258 -0.333063 -5.44493 -0.0388689 -1.93373 0.186418 -1.28739 16.9959 0.652869 5.85427 0.43923 3.48095 38.1889 -3.08328 12.6807 -1.64975 8.16778 -23.4618 1.24125 -7.1025 2.14065 -3.80173 -17.1577 0.175188 -6.01257 0.0592623 0.545346 0.0595015 -2.1992 -176.572 -0.842334 -61.4134 -0.285551 3.93475 -0.272908 -22.1725 -562.839 -14.9167 -191.864 -5.02641 -10.4091 -5.05112 -66.7886 1033.34 -50.778 343.854 -15.4727 -24.897 -16.3423 114.106 -189.426 -1015.07 -0.0841185 -0.131101 -0.365398 1.02208 0.337406 -0.381696 -1.37356 0.0207731 -0.49214 0.0658708 -0.330503 -5.5171 -0.037827 -1.95454 0.181029 -1.29645 16.2917 0.63429 5.61422 0.426258 3.33768 36.9797 -3.00056 12.2788 -1.60653 7.91098 -23.4105 1.20619 -7.10573 2.07976 -3.81693 -16.957 0.170295 -5.93768 0.0576075 0.529607 0.057838 -2.16893 -176.477 -0.819749 -61.3121 -0.277891 3.82092 -0.265597 -22.0922 -542.11 -14.4926 -184.835 -4.88357 -10.103 -4.90769 -64.3663 1002.03 -49.4193 333.433 -15.0601 -24.2514 -15.9053 110.645 -186.455 -1002.28 -0.0580962 -0.0377374 -0.508266 -0.431621 0.488029 0.575412 -1.04317 -0.138479 -0.383266 0.0559207 -0.229028 -1.57311 0.535969 -0.544775 0.410442 -0.364572 19.319 -1.85418 6.4678 0.36717 4.3931 -16.4822 9.55454 -5.06776 5.19996 -2.9021 -33.2798 0.727773 -10.8655 0.790135 -6.51054 -14.0931 -1.26263 -5.03138 -0.487261 0.482871 -0.433185 -1.90741 -49.7523 11.3541 -17.0205 3.90322 8.68937 3.87538 -5.96339 -550.313 33.9638 -184.798 11.5885 -8.28603 11.4086 -62.8932 -472.477 179.938 -149.905 62.6981 97.4232 60.4976 -44.5987 -169.374 -594.985 -0.0554019 -0.0341306 -0.496538 -0.417398 0.47043 0.560788 -1.00454 -0.13463 -0.369381 0.054423 -0.220701 -1.4753 0.521223 -0.511594 0.399168 -0.343603 18.8296 -1.80272 6.30406 0.357351 4.28104 -15.9831 9.29167 -4.91303 5.05704 -2.81285 -32.2203 0.707711 -10.5186 0.768547 -6.30258 -13.6154 -1.22754 -4.8627 -0.473732 0.469956 -0.421144 -1.84466 -47.2255 11.0417 -16.1659 3.79583 8.45069 3.76876 -5.67037 -535.955 33.021 -179.978 11.2669 -8.06333 11.0919 -61.2535 -458.594 174.988 -145.484 60.9733 94.7457 58.8334 -43.271 -163.9 -574.14 -0.269904 -0.0205101 -1.68296 -1.01384 0.694746 1.41395 -4.72401 -0.0852088 -1.62392 0.00806465 -0.976464 -0.791183 -0.0171286 -0.380075 0.113605 -0.275988 68.5671 -0.984925 22.8867 -0.927955 13.4107 -41.5833 2.17389 -11.8293 0.308943 -6.63561 -45.1367 0.965913 -13.1794 1.40908 -7.56099 -62.1201 -0.858615 -21.1678 -0.287721 -0.0957989 -0.269199 -7.37857 -24.205 -0.360224 -10.5227 -0.122279 2.38175 -0.121704 -5.24393 -2093.8 14.712 -699.166 4.78949 13.4026 6.38326 -233.932 -1280.57 37.5909 -387.24 15.9422 0.483093 14.2277 -102.466 -726.428 -2144.28 -0.259484 -0.0132361 -1.64189 -0.978653 0.664735 1.37711 -4.56601 -0.0826696 -1.56983 0.00803428 -0.943896 -0.628055 -0.0166439 -0.322266 0.110529 -0.239881 66.7615 -0.956089 22.284 -0.9007 13.0586 -40.274 2.11469 -11.4496 0.302061 -6.41998 -43.5229 0.938955 -12.6926 1.37011 -7.27813 -60.1498 -0.8332 -20.4977 -0.279196 -0.0913591 -0.261188 -7.14588 -20.5609 -0.350029 -9.23561 -0.118819 2.31725 -0.118259 -4.76379 -2037.32 14.2758 -680.307 4.64701 13.0028 6.19604 -227.623 -1241.63 36.5745 -375.365 15.5094 0.507385 13.8423 -99.2503 -704.015 -2072.85 -0.0023338 -0.00383494 -0.00522719 0.0445938 -0.00411099 -0.0405002 -0.0405043 -0.0246516 -0.0209493 -0.0453843 -0.0156127 -0.172868 0.0258351 -0.0874783 -0.0743357 -0.0645447 0.214272 0.819014 0.0941427 1.1861 0.0495318 1.52324 0.918205 0.292424 0.837735 0.0752136 0.276935 1.71349 0.399726 1.22379 0.293732 -0.517592 -0.208247 -0.235586 -0.0684966 -0.383496 -0.074931 -0.120863 -5.67926 0.557586 -2.53915 0.161297 -1.6071 0.166743 -1.28186 -6.72626 -17.3322 -2.72389 -5.88781 -25.1025 -5.75194 -1.23919 39.1001 15.8553 9.37705 5.35117 14.474 5.20991 0.752978 -5.85274 -31.7374 -0.00252663 -0.00438624 -0.00444394 0.0428658 -0.002904 -0.0397886 -0.0415687 -0.023985 -0.0211044 -0.0441583 -0.0156274 -0.182339 0.0251311 -0.089834 -0.0723301 -0.0656436 0.194893 0.796777 0.0870599 1.15389 0.0454464 1.47306 0.893236 0.281512 0.814948 0.0713636 0.229856 1.66704 0.375672 1.19058 0.277793 -0.52182 -0.202616 -0.235305 -0.0666444 -0.373136 -0.0729047 -0.119634 -5.83115 0.542392 -2.57244 0.156898 -1.56374 0.162196 -1.28128 -6.25688 -16.8616 -2.55421 -5.72796 -24.4207 -5.59578 -1.17355 37.8881 15.4242 9.07175 5.20564 14.0803 5.06825 0.715265 -5.84826 -31.8864 +31 -0.357834 0.36918 -1.04262 -1.49744 -1.34416 1.04706 -6.33273 -0.358261 -2.11498 -0.239268 -1.40426 16.0198 0.158351 5.09842 0.26473 2.97996 39.1904 -3.30586 13.783 -2.65183 7.86128 -57.6353 -4.41442 -21.7378 -4.22071 -13.9479 97.1103 1.14748 30.6407 0.785328 17.6588 -84.164 -3.25677 -28.117 -1.15171 -2.21583 -1.12794 -9.41555 519.763 3.50088 168.114 1.12496 5.85992 1.1 52.5807 -1103.79 58.6376 -382.001 19.1077 46.0651 19.0959 -136.819 -1664.87 -89.9104 -605.842 -32.105 -87.6252 -34.7966 -236.269 -994.605 -1688.75 -0.345204 0.365698 -1.01967 -1.45013 -1.31825 1.02126 -6.13353 -0.348303 -2.04844 -0.232582 -1.36056 15.7225 0.154048 5.00605 0.257542 2.92683 38.2181 -3.2136 13.4392 -2.57754 7.66661 -55.9293 -4.29157 -21.099 -4.1029 -13.5394 94.8336 1.11635 29.9302 0.764381 17.2528 -81.6245 -3.16626 -27.2686 -1.11971 -2.15394 -1.0966 -9.13142 508.546 3.40571 164.518 1.09442 5.70074 1.07014 51.4784 -1075.37 57.0002 -372.145 18.5737 44.773 18.5624 -133.274 -1616.7 -87.4093 -588.372 -31.2125 -85.1814 -33.8296 -229.492 -965.234 -1630.76 -0.053608 -0.0352157 -0.468221 -0.399028 0.449151 0.531939 -0.949613 0.00723648 -0.350744 0.0486306 -0.213445 -1.44625 -0.915569 -0.455449 -0.348698 -0.273816 18.7962 -0.967792 5.9929 -0.583312 3.91641 -15.1467 -3.98293 -4.92735 -3.31424 -2.66234 -30.1157 -6.69517 -10.1017 -3.1884 -5.94583 -12.6696 0.0421165 -4.54012 0.0998214 0.40141 0.0697666 -1.72912 -45.2296 -19.2522 -14.5277 -6.56485 -7.3437 -6.52704 -4.46981 -565.299 17.5042 -183.089 7.0255 10.0422 5.96011 -57.4882 -431.741 -79.392 -142.194 -35.7506 -65.7292 -30.8011 -46.1159 -150.414 -531.496 -0.0507807 -0.031079 -0.458249 -0.385102 0.431638 0.518871 -0.911328 0.00709939 -0.337 0.047373 -0.205086 -1.33974 -0.890114 -0.420636 -0.338952 -0.252869 18.3353 -0.940347 5.84686 -0.566607 3.82013 -14.6723 -3.87108 -4.77235 -3.2213 -2.57714 -29.1104 -6.50892 -9.76476 -3.09958 -5.74674 -12.2117 0.0415154 -4.3784 0.0972502 0.391089 0.0680369 -1.66903 -42.58 -18.7169 -13.6587 -6.38233 -7.13845 -6.34558 -4.18981 -550.831 17.0066 -178.415 6.82659 9.75316 5.79081 -56.0291 -418.733 -77.1638 -137.902 -34.7497 -63.8867 -29.9376 -44.7177 -145.293 -511.48 -0.298866 0.124328 -1.40664 -1.30987 -0.612742 1.49309 -5.42155 -0.0642081 -1.89263 -0.0869152 -1.19588 5.3921 -0.0154389 1.72158 -0.0251564 1.06895 49.859 -0.713583 15.7234 -0.363466 8.21042 -50.3197 -0.680953 -16.7488 -0.283948 -9.84163 44.2948 -2.62559 15.0058 -1.54424 9.11592 -73.8051 -0.69596 -25.3861 -0.184039 -0.877466 -0.2236 -8.99379 174.806 -0.314433 56.6448 -0.103935 -0.51103 -0.099881 17.7803 -1325.14 4.95771 -426.184 3.16956 1.65525 2.39577 -131.895 -1450.22 -18.1716 -483.451 -3.31822 -11.127 -4.1877 -160.666 -893.223 -2077.43 -0.289676 0.123397 -1.37028 -1.27193 -0.600138 1.45343 -5.26422 -0.0624129 -1.83785 -0.0845097 -1.16135 5.29808 -0.0150006 1.69232 -0.0244411 1.05043 48.5343 -0.693489 15.3063 -0.35316 7.99379 -48.9046 -0.661928 -16.2777 -0.275706 -9.5646 43.2347 -2.55351 14.646 -1.50182 8.89701 -71.7058 -0.676578 -24.6649 -0.17889 -0.853216 -0.217368 -8.73886 171.182 -0.305487 55.4813 -0.10098 -0.496463 -0.0970319 17.4227 -1289.61 4.8114 -414.767 3.07927 1.60322 2.32666 -128.367 -1409.84 -17.6672 -469.989 -3.22472 -10.8139 -4.07054 -156.192 -868.075 -2016.36 -0.0286939 -0.0487049 -0.0527083 0.512966 -0.059398 -0.475627 -0.490239 -0.0182904 -0.171235 -0.0249116 -0.100754 -2.16558 -0.0919923 -0.782509 -0.131858 -0.465021 2.21306 0.0768141 0.583481 0.0255648 0.227394 18.5513 0.042117 6.20413 -0.155574 3.89938 3.89625 -1.73239 1.32142 -1.47581 0.696916 -6.18633 -0.153863 -2.12842 -0.0503021 -0.214539 -0.0504109 -0.754038 -70.562 -1.97908 -24.8324 -0.641678 -2.86245 -0.669666 -9.16734 -71.231 -1.72096 -20.423 -0.494503 -0.629481 -0.686679 -4.61709 504.118 2.00255 168.978 0.810398 -1.64803 0.530523 56.7873 -69.1305 -382.287 -0.0305145 -0.0540812 -0.0444658 0.493147 -0.0470065 -0.4662 -0.498529 -0.0177978 -0.173793 -0.0242926 -0.102369 -2.25019 -0.0894736 -0.809095 -0.128402 -0.481167 2.00469 0.0743531 0.518114 0.0243856 0.191361 17.9368 0.0401957 5.99839 -0.152003 3.77063 3.41915 -1.68492 1.16103 -1.43574 0.602655 -6.19782 -0.149719 -2.13051 -0.0489471 -0.209191 -0.049052 -0.753563 -71.7164 -1.92489 -25.1822 -0.62411 -2.78738 -0.651332 -9.26017 -66.0692 -1.66607 -18.7904 -0.47824 -0.601831 -0.665283 -4.13095 488.349 1.93355 163.689 0.783068 -1.61562 0.511273 55.0077 -68.7446 -381.807 -0.0899288 -0.12296 -0.484952 0.945493 0.181384 -0.109013 -1.55113 0.0376713 -0.547411 0.0388961 -0.359021 -5.43976 -0.0316214 -1.99688 -0.0200137 -1.3194 20.0553 1.1595 6.2375 0.985543 3.28454 34.039 -3.67647 11.8252 -2.57367 7.46557 -13.2065 2.66649 -2.92183 1.8519 -1.44333 -19.8826 0.317581 -6.88948 0.104316 0.317163 0.106658 -2.46875 -177.45 -0.687394 -63.1298 -0.240716 -0.4796 -0.233331 -23.6554 -624.647 -25.094 -199.311 -8.76467 -21.6545 -8.65121 -60.7273 920.794 -61.7515 315.857 -19.6109 -43.1659 -20.3612 111.143 -226.026 -1125.02 -0.0923588 -0.132004 -0.459658 0.909145 0.196788 -0.112705 -1.55023 0.0366193 -0.546297 0.0377429 -0.357561 -5.5583 -0.0307774 -2.03144 -0.0196779 -1.33691 19.2554 1.12651 5.98268 0.95711 3.14374 32.9169 -3.57837 11.4379 -2.50503 7.22282 -13.5655 2.59089 -3.08266 1.79875 -1.54903 -19.6913 0.308711 -6.81871 0.101401 0.307729 0.103679 -2.44057 -178.356 -0.669042 -63.3244 -0.234286 -0.471042 -0.227109 -23.6498 -602.312 -24.381 -192.1 -8.51597 -21.0314 -8.40572 -58.4738 892.131 -60.1074 306.055 -19.0904 -42.0174 -19.8195 107.713 -222.837 -1113.52 -0.000323152 -0.000531686 -0.000698561 0.00620117 -0.000823958 -0.00562213 -0.0059359 -0.034422 -0.00787415 -0.0205643 -0.0061455 -0.0240592 -0.140471 -0.0128994 -0.0951609 -0.0112112 0.025267 0.187893 0.0336735 -0.107046 0.0263086 0.232745 -0.521677 0.200498 -0.520606 0.138414 0.0559329 2.98193 0.0838694 1.51634 0.089313 -0.0799986 -0.306092 -0.0791183 -0.115114 -0.1829 -0.108694 -0.0631145 -0.790555 -3.03015 -0.3689 -1.05571 -2.05288 -1.01459 -0.195426 -0.700401 -3.51379 -0.70582 -0.961089 1.99848 -1.02525 -0.56204 6.56764 -9.80701 4.50598 -3.23526 -9.77921 -3.16963 3.05844 -0.953229 -4.75185 -0.000356541 -0.000619641 -0.000590511 0.00594123 -0.000631009 -0.00551553 -0.00614855 -0.0334775 -0.00778364 -0.0200005 -0.00605295 -0.0256105 -0.136612 -0.0132834 -0.0925478 -0.0113479 0.0229122 0.182712 0.0321913 -0.104118 0.0252444 0.224663 -0.507358 0.194425 -0.506322 0.13427 0.0482959 2.89999 0.0795271 1.47467 0.0856317 -0.0811408 -0.297693 -0.0780631 -0.111955 -0.177886 -0.105711 -0.0617567 -0.816555 -2.94691 -0.374693 -1.02671 -1.99651 -0.986721 -0.195381 -0.650125 -3.4169 -0.676019 -0.934573 1.94383 -0.996967 -0.543085 6.35541 -9.53782 4.37155 -3.14645 -9.51089 -3.08263 2.97085 -0.956731 -4.79612 -0.255926 0.0501967 -1.3238 -1.00586 -0.502815 1.44138 -4.49214 0.0286477 -1.59277 -0.00133568 -1.02213 2.21204 0.0500458 0.538234 -0.0771952 0.353144 50.6228 1.05257 15.9135 0.985448 8.2694 -35.9021 -1.07667 -12.262 -0.649329 -7.46216 36.9703 1.87598 12.3406 1.13897 7.62305 -59.1886 0.204712 -20.5871 0.105627 -0.0863619 0.0913791 -7.43753 72.3012 1.0918 19.7972 0.37483 -1.64264 0.404628 3.63873 -1451.34 -23.0945 -466.269 -7.55294 -21.1121 -7.25491 -143.743 -961.533 -20.8749 -326.016 -7.5607 -13.5767 -6.95666 -112.234 -693.372 -1936.11 -0.247648 0.0521468 -1.29084 -0.975868 -0.494788 1.40402 -4.3586 0.0278995 -1.54566 -0.00125483 -0.992039 2.22383 0.0487108 0.547597 -0.075014 0.357979 49.3067 1.02438 15.5009 0.959005 8.05678 -34.8804 -1.04724 -11.9135 -0.631431 -7.25013 36.1737 1.82634 12.0747 1.10897 7.45766 -57.4809 0.199412 -19.9945 0.102848 -0.083629 0.088986 -7.22435 71.8966 1.06267 19.7797 0.364827 -1.59619 0.393814 3.71363 -1413.08 -22.4752 -453.99 -7.35049 -20.545 -7.06047 -139.968 -934.605 -20.3047 -316.89 -7.35434 -13.2034 -6.76663 -109.095 -673.671 -1878.1 -0.00217524 -0.00601678 0.0291408 0.0649707 -0.527222 0.2422 -0.039716 -0.0197815 -0.015585 -0.0263126 -0.0124523 -0.274228 -0.073072 -0.0999433 -0.116307 -0.0785035 -1.1967 0.340442 -0.335825 0.23866 -0.158519 2.43731 -0.323335 0.749244 -0.670846 0.505781 38.3429 -0.630311 12.765 -0.44597 8.04273 -0.521024 -0.169817 -0.194226 -0.0573279 -0.225951 -0.0587128 -0.0803502 -9.01566 -1.57424 -3.19106 -0.53256 -2.50507 -0.538611 -1.19997 36.577 -6.85804 10.9522 -2.1875 -4.77321 -2.23649 2.90865 68.7946 -5.7907 21.7657 -1.75792 -12.3912 -1.96231 6.47709 -6.01387 -39.659 -0.00267295 -0.00725073 0.0296504 0.0619307 -0.510145 0.2347 -0.0433942 -0.0192368 -0.0167573 -0.0255898 -0.0130785 -0.296742 -0.0710523 -0.107231 -0.113086 -0.0823813 -1.19017 0.330831 -0.335495 0.231847 -0.159588 2.34619 -0.314624 0.720607 -0.65239 0.486997 37.1871 -0.61278 12.3801 -0.433689 7.80099 -0.547514 -0.165141 -0.202583 -0.055749 -0.219744 -0.0570961 -0.0827679 -9.41323 -1.53073 -3.31886 -0.517845 -2.43571 -0.523724 -1.23908 36.1017 -6.66441 10.8301 -2.12566 -4.63691 -2.17332 2.88984 66.4397 -5.63497 21.0128 -1.71082 -12.0504 -1.90953 6.24748 -6.19774 -40.7688 0.208258 0.0556359 1.23197 0.480582 0.0792 -1.15422 3.60989 0.0975323 1.07663 0.0749573 0.638827 2.27437 0.144524 0.702034 -0.0447035 0.291086 -52.5654 1.49552 -17.6957 1.4088 -10.4658 18.8494 0.34031 5.90836 -0.2473 3.04645 -5.53164 0.466484 -1.78121 0.510353 -1.67389 47.0037 0.913724 14.6107 0.252276 0.738897 0.268111 4.14131 70.7286 3.04541 22.4253 1.11691 -0.908888 1.05584 6.66698 1681.04 -27.6188 564.489 -10.4745 -24.9604 -10.0709 191.057 555.337 12.5939 179.246 6.98397 -0.42772 3.4135 54.6354 544.237 1742.2 0.200488 0.0494205 1.20222 0.46274 0.0845852 -1.12459 3.49197 0.0947294 1.04082 0.0727638 0.617477 2.11342 0.140362 0.649869 -0.0435548 0.263367 -51.1946 1.45287 -17.234 1.36843 -10.1932 18.2353 0.328027 5.71348 -0.242441 2.94299 -5.63593 0.453223 -1.81837 0.495687 -1.67963 45.5412 0.887514 14.1524 0.24499 0.717385 0.260372 4.00869 66.7168 2.95774 21.1184 1.08484 -0.885591 1.02549 6.25283 1636.12 -26.8289 549.402 -10.1757 -24.2419 -9.78361 185.948 538.091 12.1871 173.648 6.76755 -0.45637 3.29803 52.9031 527.726 1686.07 -0.147664 0.121861 -0.469893 -0.722154 -1.2689 0.822263 -2.61982 -0.350644 -1.01613 -0.0852574 -0.517785 5.26382 0.0505118 1.92215 0.173972 1.24321 17.727 -1.77907 5.9509 -0.562222 3.97685 -27.4756 1.53123 -6.25339 -4.3735 -4.50227 89.0741 -0.554575 32.7092 0.0242843 20.6579 -34.9031 -3.131 -12.924 -1.15037 -0.817031 -1.12719 -5.21205 169.917 1.09078 60.2753 0.375921 3.82642 0.348357 22.4933 -501.163 33.0719 -168.36 10.3079 9.68808 10.2271 -56.9674 -784.438 25.8936 -206.573 18.0488 -85.925 13.7603 -31.4874 -413.463 -790.966 -0.142507 0.121084 -0.459171 -0.699882 -1.23803 0.800723 -2.53783 -0.340934 -0.98483 -0.0828507 -0.501529 5.17393 0.0491203 1.88759 0.169247 1.22002 17.2796 -1.72975 5.80072 -0.546441 3.87578 -26.6719 1.48943 -6.06578 -4.25209 -4.36884 86.759 -0.539012 31.8542 0.0240464 20.1165 -33.853 -3.0443 -12.5381 -1.11851 -0.794001 -1.09598 -5.05833 166.414 1.06073 59.0079 0.365565 3.72247 0.338763 22.0049 -488.109 32.1551 -163.975 10.022 9.41576 9.94354 -55.484 -761.909 25.1878 -200.58 17.5531 -83.54 13.3832 -30.5227 -401.275 -764.69 0.449312 -0.428852 1.52721 2.13542 0.818109 -1.32025 7.92945 0.161679 2.6043 0.237732 1.67489 -18.1366 0.0250678 -6.5636 0.0546222 -4.12642 -63.0075 1.69469 -20.2307 2.12032 -10.8428 81.751 5.70373 25.2644 5.10823 15.6535 -54.6178 5.65395 -20.2228 2.84471 -13.4889 105.203 1.60888 34.8197 0.393797 2.36908 0.504038 11.3476 -571.889 0.413685 -201.665 0.19889 0.934677 0.170863 -74.7461 1946.45 -30.7847 633.816 -11.0662 -39.0373 -10.4666 201.047 2349.82 135.26 749.823 35.3648 117.944 37.7018 223.971 1241.43 2049 0.430557 -0.431911 1.49957 2.06261 0.819064 -1.29194 7.65394 0.156918 2.51338 0.230726 1.61702 -17.9473 0.024191 -6.48645 0.052766 -4.07511 -61.5641 1.64585 -19.7714 2.05946 -10.6042 79.2247 5.53707 24.4758 4.96005 15.1653 -53.8876 5.49211 -19.9248 2.76212 -13.2732 101.795 1.56181 33.689 0.382014 2.29973 0.489159 10.9769 -562.612 0.398403 -198.272 0.192148 0.901594 0.164876 -73.411 1898.75 -29.893 618.339 -10.7471 -37.9121 -10.1637 196.177 2279.71 131.347 727.351 34.324 114.548 36.5975 217.18 1202.67 1967.69 0.0124547 0.01127 0.0904967 -0.174949 0.0510495 -0.0329178 0.214718 0.0365001 0.0839879 0.0479126 0.0277734 0.47153 -0.306299 0.188879 -0.28711 0.104827 -3.95905 -0.0100745 -1.29065 -0.366579 -0.736718 -6.69252 -1.95151 -2.43736 -1.10329 -1.3093 -3.41237 2.02538 -1.46584 1.29178 -1.06671 2.77356 0.318636 1.03455 0.141828 0.418114 0.144872 0.426837 14.7575 -6.37795 5.58216 -2.05084 -5.97766 -2.16646 2.30489 129.945 0.550815 42.776 0.116429 8.3152 0.204924 13.9296 -192.042 -39.3411 -68.218 -16.1409 -22.4808 -15.1122 -25.7213 31.8381 128.301 0.0121805 0.0111317 0.0877944 -0.16992 0.0493475 -0.0318968 0.209366 0.0354875 0.0818607 0.0465832 0.0271281 0.46206 -0.297772 0.184842 -0.279117 0.102643 -3.84486 -0.00976346 -1.25338 -0.356352 -0.715398 -6.50321 -1.89711 -2.3685 -1.07252 -1.27222 -3.308 1.96904 -1.42191 1.25585 -1.03513 2.70175 0.309795 1.00757 0.137892 0.406513 0.14085 0.415574 14.423 -6.2004 5.45223 -1.99375 -5.81125 -2.10615 2.24924 126.241 0.534815 41.5561 0.112972 8.08322 0.199009 13.532 -186.639 -38.2445 -66.2999 -15.691 -21.854 -14.691 -24.9988 30.9984 125.001 0.0812833 0.122672 0.376406 -1.05168 -0.247384 0.347716 1.36019 -0.0207881 0.442271 -0.0206192 0.26571 5.38122 0.0384909 1.71437 0.0236257 0.986404 -16.5387 -0.649281 -5.20564 -0.638499 -2.92731 -37.8888 3.99517 -13.0241 2.09839 -8.37015 17.6894 -0.319239 5.10608 -0.611189 2.62524 16.9296 -0.170399 5.55331 -0.0570361 -0.155447 -0.0607959 1.7902 174.528 0.83413 56.4782 0.282725 0.574336 0.259237 17.6901 547.653 14.8245 175.818 5.07885 14.8001 5.10415 54.1643 -1025.2 67.2776 -349.146 20.8312 33.0341 22.3493 -121.12 186.916 1002.27 0.0830541 0.129712 0.355296 -1.01395 -0.257621 0.344124 1.35586 -0.0202073 0.441144 -0.0199641 0.265052 5.45669 0.0374596 1.74173 0.0232291 1.00407 -15.8454 -0.630796 -4.98291 -0.620031 -2.79896 -36.6868 3.88735 -12.6124 2.04282 -8.10755 17.8013 -0.309571 5.16569 -0.592423 2.67368 16.737 -0.165638 5.4917 -0.0554425 -0.150445 -0.0590966 1.7714 174.523 0.811776 56.5239 0.275144 0.563975 0.252304 17.737 527.306 14.4029 169.22 4.93455 14.3729 4.95923 52.0858 -994.105 65.4646 -338.573 20.271 32.1645 21.7469 -117.464 184.029 989.935 -0.00769187 -0.00659642 -0.0574729 0.107896 -0.0339589 0.0230285 -0.140512 -0.0322645 -0.0267987 -0.0968127 -0.00336938 -0.289396 -0.255648 -0.0975984 -0.444088 -0.0551903 2.17434 0.161491 0.840476 0.551184 0.495048 4.11799 -0.223195 1.12606 0.0781014 0.543537 2.29581 0.443774 0.912887 0.303182 0.631285 -1.90915 -0.292895 -0.457409 -0.0837664 -0.876297 -0.0737613 -0.0283855 -9.3082 -5.42441 -3.12746 -1.818 -9.42138 -1.85194 -1.05656 -61.8406 -3.20387 -22.9024 -1.24965 -10.6106 -1.47581 -9.17528 118.025 -3.58358 34.7675 -3.06825 1.99178 -2.59709 8.28611 -23.0102 -87.5328 -0.00785924 -0.0073069 -0.0550882 0.104114 -0.0315839 0.021957 -0.140059 -0.031384 -0.0272103 -0.0941571 -0.00397475 -0.300339 -0.248609 -0.101219 -0.431852 -0.0574624 2.09918 0.156933 0.812162 0.535867 0.478198 3.98898 -0.217304 1.08981 0.0757511 0.525351 2.18332 0.431522 0.871306 0.294742 0.604019 -1.88736 -0.284901 -0.455171 -0.0814843 -0.85226 -0.0717566 -0.0311222 -9.4528 -5.27505 -3.17507 -1.76795 -9.16179 -1.80095 -1.0721 -59.8464 -3.11353 -22.1732 -1.21451 -10.3158 -1.43444 -8.88884 114.474 -3.48981 33.7091 -2.98541 1.93309 -2.5272 8.02371 -22.6539 -86.6578 0.197366 0.0387802 1.11643 0.483562 0.372744 -1.16447 3.46088 -0.0581955 1.05378 0.0850537 0.589539 1.61594 0.00554723 0.342461 0.290664 -0.0374063 -45.4553 -0.831551 -14.9848 0.0523156 -8.68725 19.8518 0.871488 5.38538 0.696344 2.5697 -24.3449 1.03359 -8.08094 0.931875 -5.31751 45.5386 -0.429174 14.3246 -0.168284 0.86854 -0.204244 4.18283 50.8125 0.11674 12.8295 0.039084 6.12804 0.0546715 1.41892 1387.74 20.4555 459.581 7.23363 2.56727 5.92923 151.171 611.53 21.277 179.551 7.67052 17.1055 6.22437 43.815 532.692 1653.59 0.191202 0.0362774 1.08625 0.468524 0.364394 -1.13222 3.35793 -0.0565788 1.02228 0.0826089 0.571835 1.54069 0.00539033 0.322891 0.282423 -0.0422995 -44.1987 -0.808267 -14.5707 0.0506198 -8.44742 19.2626 0.846395 5.22366 0.67628 2.49118 -23.7281 1.00432 -7.87664 0.905365 -5.18181 44.2067 -0.41729 13.9047 -0.163613 0.843634 -0.198558 4.05955 48.7546 0.113438 12.259 0.0379786 5.9543 0.0531254 1.30905 1349.09 19.8818 446.784 7.03074 2.49916 5.76314 146.963 593.67 20.6662 174.281 7.45009 16.6142 6.04501 42.5096 517.243 1604.58 0.00273807 0.00772068 -0.0124604 -0.0113218 0.0942524 -0.0381149 0.0479027 -0.0148388 0.0163716 -0.00818105 0.00916737 0.344501 -0.12638 0.115476 -0.109376 0.0662026 0.537644 0.00211334 0.18996 -0.270009 0.146992 -0.381012 0.817866 -0.13305 0.289913 -0.0762255 -6.77863 -0.00192102 -2.14456 -0.00697911 -1.2424 0.613704 -0.125148 0.208186 -0.0413614 -0.0686948 -0.0413397 0.0722796 11.2814 -2.72916 3.77649 -0.902801 -2.36048 -0.921762 1.27218 -17.1706 -0.0627159 -5.95405 -0.115092 5.68067 -0.0860001 -2.14285 -9.73108 13.9785 -3.35515 4.83052 4.93557 4.75239 -1.18414 6.94829 47.6918 0.00305358 0.00850861 -0.0130992 -0.0102243 0.0900309 -0.0364949 0.0498949 -0.0144346 0.017028 -0.00795341 0.00958522 0.356707 -0.12295 0.119539 -0.106399 0.0687427 0.543729 0.00212024 0.191708 -0.262581 0.147183 -0.357143 0.795835 -0.124896 0.282186 -0.0714026 -6.53471 -0.00183374 -2.06633 -0.00670673 -1.19659 0.624853 -0.121739 0.211832 -0.0402344 -0.0667831 -0.040213 0.0734351 11.4411 -2.65508 3.82954 -0.878293 -2.29622 -0.89674 1.28968 -17.1423 -0.0623738 -5.93859 -0.112432 5.52439 -0.084115 -2.13357 -9.23538 13.6019 -3.18633 4.70041 4.80403 4.62434 -1.12572 6.99454 47.935 +32 0.0441351 0.0751344 0.087785 -0.802213 0.0543429 0.728322 0.805549 0.0614041 0.247955 0.0188075 0.134127 3.38151 0.187884 1.01617 0.0711599 0.548165 -3.19222 -0.450446 -0.885359 0.320245 -0.278471 -30.7995 -0.32373 -10.678 0.266056 -6.24608 -3.5385 2.50185 -0.382219 2.37836 -0.0236475 10.8147 0.554951 3.42604 0.192801 0.179132 0.184345 1.01843 111.016 4.07543 34.6247 1.39234 1.568 1.34547 9.92764 88.9008 8.72189 26.3243 2.86657 -5.71871 3.12211 6.68659 -888.943 -8.83261 -305.427 -2.55198 1.75805 -2.73821 -108.537 128.445 652.241 0.0480216 0.0854951 0.0745566 -0.76898 0.0320888 0.71397 0.828572 0.0598392 0.256239 0.018441 0.139599 3.55673 0.182823 1.07776 0.0694161 0.587013 -2.90132 -0.436138 -0.793011 0.313446 -0.229429 -29.7357 -0.312919 -10.3112 0.261146 -6.03005 -2.69271 2.4338 -0.121073 2.31407 0.12786 10.9175 0.540786 3.46561 0.187868 0.175541 0.179645 1.03528 113.752 3.96565 35.6049 1.35484 1.52948 1.30926 10.3006 82.6411 8.44596 24.3232 2.77514 -5.59915 3.0241 6.07327 -860.291 -8.55267 -295.608 -2.46972 1.75641 -2.65028 -105.068 128.458 655.348 0.553264 -1.09825 -0.209091 0.642521 1.43428 1.61302 9.86345 0.445743 3.79548 0.667543 2.54742 -46.151 1.07192 -14.7483 0.520355 -8.45902 8.38198 -0.89725 2.53303 -0.863023 1.21659 24.4357 3.94371 10.468 3.39025 7.55762 -96.4385 1.83193 -31.2793 0.829257 -18.3375 131.879 4.20716 48.6103 1.5661 6.2853 1.68803 19.3357 -1454.58 22.0639 -471.861 7.03124 10.3846 7.08497 -148.689 -251.972 17.1387 -78.813 4.88861 16.5609 5.03455 -22.8217 696.951 80.9023 277.439 32.3418 68.8458 32.61 124.031 1567.35 688.255 0.538005 -1.06759 -0.203483 0.624883 1.39418 1.56839 9.59065 0.433385 3.69047 0.649035 2.47692 -44.8669 1.04219 -14.3379 0.505928 -8.22357 8.15334 -0.872328 2.46405 -0.839054 1.18363 23.7614 3.83443 10.1788 3.29629 7.34874 -93.7531 1.78116 -30.4082 0.806284 -17.8267 128.228 4.09052 47.2644 1.52268 6.11104 1.64123 18.8002 -1414.15 21.4521 -458.745 6.83626 10.0967 6.8885 -144.555 -245.06 16.6626 -76.6528 4.75277 16.101 4.89467 -22.1973 677.687 78.6602 269.766 31.4454 66.9377 31.7062 120.598 1523.94 669.501 7.8437e-06 5.09207e-06 6.81957e-05 -0.000131163 5.16303e-05 -3.04614e-05 0.000151957 0.119871 0.00372817 0.153382 0.0220888 0.000273656 0.181293 -0.00492991 0.32807 0.0772987 -0.00238001 -0.456582 -0.0509309 -0.426339 -0.015317 -0.00499811 -2.02376 -0.164055 -1.53252 -0.0128152 -0.0035752 -0.305386 -0.231323 -0.166037 -0.0319714 0.00211256 1.08821 0.0340896 0.354133 1.39243 0.365991 0.0333972 0.00943856 3.91171 -0.105193 1.2696 7.07868 1.3083 -0.101895 0.0629255 8.08932 0.909244 3.03109 7.55338 2.93955 0.8841 -0.143655 -38.8893 -3.16842 -14.1057 -29.4497 -13.6352 -3.15322 0.0258332 0.0977406 9.70369e-06 9.88257e-06 6.22874e-05 -0.000123194 4.19778e-05 -2.74592e-05 0.000166639 0.1166 0.00363273 0.149197 0.0214899 0.00037255 0.176347 -0.00475992 0.319118 0.0752108 -0.00224336 -0.444122 -0.0495172 -0.414705 -0.0148842 -0.00477737 -1.96854 -0.159551 -1.4907 -0.0124485 -0.00318019 -0.297052 -0.224912 -0.161505 -0.0310392 0.00222585 1.05852 0.0332165 0.344471 1.35444 0.356004 0.0325049 0.0114759 3.80498 -0.101557 1.23496 6.88552 1.2726 -0.0988588 0.0599381 7.86857 0.88401 2.94837 7.34726 2.85933 0.859834 -0.138114 -37.8281 -3.08142 -13.7208 -28.6461 -13.2631 -3.067 0.02668 0.103839 -0.170049 -0.145445 -1.19564 0.311545 1.42606 0.264519 -2.84025 0.0527943 -0.973725 0.0634064 -0.55649 -6.25148 0.0295326 -2.02006 0.129492 -1.07101 51.8922 0.954441 17.2369 0.470073 10.2213 11.2964 0.699958 3.65986 0.448459 2.62984 -98.051 -0.493672 -33.4497 0.362834 -20.0123 -35.5756 0.434364 -12.0894 0.148716 0.49243 0.13794 -4.18324 -201.459 0.625858 -65.8085 0.187237 2.69749 0.171968 -21.0059 -1689.21 -22.0223 -562.386 -7.97622 -12.0135 -7.03084 -187.203 307.24 13.4488 100.846 4.80615 8.84816 4.75558 32.3572 -396.08 -1746.58 -0.165469 -0.141715 -1.16238 0.302716 1.38718 0.257069 -2.76283 0.0513377 -0.947175 0.0616548 -0.541326 -6.08511 0.0287174 -1.96637 0.125913 -1.04268 50.4549 0.928104 16.7594 0.457089 9.93817 10.9806 0.680622 3.55747 0.436061 2.55642 -95.3623 -0.48007 -32.5324 0.352801 -19.4635 -34.6021 0.42238 -11.7585 0.144614 0.478826 0.134135 -4.06872 -196.033 0.608581 -64.0368 0.182068 2.62294 0.16722 -20.441 -1642.49 -21.4147 -546.831 -7.75613 -11.6818 -6.83684 -182.025 298.689 13.0773 98.0382 4.6734 8.60359 4.62424 31.4559 -385.22 -1698.83 0.00108951 0.00325123 -0.0171149 -0.0349957 0.30138 -0.141358 0.0199343 -0.00818684 0.00388906 -0.0156804 -0.00130063 0.14923 0.0538949 0.0349821 0.031288 0.00446326 0.720614 0.710691 0.264184 0.966471 0.203866 -1.25712 -1.22972 -0.408058 -0.461597 -0.274889 -21.3114 1.61059 -6.92824 0.624721 -4.24987 0.260311 -0.0696046 0.0633773 -0.0245328 -0.133204 -0.0228324 0.00534407 4.92474 1.16255 1.32376 0.401445 0.676174 0.391721 0.228025 -22.5787 -14.8234 -8.04015 -4.98508 -20.1522 -4.84501 -3.00758 -33.9814 -22.3676 -11.1393 -7.81911 -8.45354 -7.87617 -3.59483 2.98627 20.7222 0.00138374 0.0039838 -0.017438 -0.0333472 0.291758 -0.137035 0.0221445 -0.00796092 0.00470292 -0.0152443 -0.000709375 0.162858 0.052417 0.0399357 0.0304433 0.00789566 0.71733 0.691259 0.262464 0.940032 0.20162 -1.21019 -1.19578 -0.392707 -0.448792 -0.26484 -20.6787 1.56653 -6.72211 0.607725 -4.12359 0.276622 -0.0676838 0.0694691 -0.023856 -0.129499 -0.0222022 0.00781637 5.17183 1.13067 1.41497 0.390437 0.657918 0.380981 0.264364 -22.3022 -14.4181 -7.93455 -4.84877 -19.6009 -4.71254 -2.96383 -32.8244 -21.7502 -10.7586 -7.6033 -8.21907 -7.65883 -3.47105 3.10383 21.436 0.20018 -0.0693457 0.928583 0.777895 0.945462 -1.25064 3.55595 -0.0173998 1.19951 0.058841 0.825552 -3.00987 -0.100167 -0.790656 0.0993477 -0.213231 -34.7195 0.797953 -12.1671 1.02034 -6.65132 29.2897 2.0553 9.1668 1.02829 5.43839 -67.7798 0.313757 -22.5417 0.760176 -13.4396 47.4029 -0.100767 15.9521 -0.0570435 0.575698 -0.0219309 5.38796 -97.5836 -2.17394 -27.9562 -0.706379 2.11843 -0.686931 -6.32336 973.362 -11.3205 336.223 -3.0781 -16.3104 -3.75842 119.977 827.384 41.094 264.765 12.5921 22.7125 14.1069 81.0859 561.778 1415.26 0.193993 -0.0691055 0.904511 0.755067 0.922249 -1.21705 3.45215 -0.0169425 1.1645 0.0572039 0.80163 -2.96309 -0.0974295 -0.780921 0.0965909 -0.214592 -33.7925 0.77573 -11.8418 0.992077 -6.47411 28.4575 1.99859 8.90578 0.999702 5.28343 -66.0165 0.305089 -21.9554 0.739151 -13.0902 46.0462 -0.0981838 15.4956 -0.0555385 0.559699 -0.0213912 5.2338 -95.6772 -2.11452 -27.4467 -0.687077 2.05964 -0.668162 -6.23606 947.121 -11.0039 327.154 -2.99175 -15.8579 -3.6533 116.737 804.134 39.9604 257.318 12.2447 22.0822 13.7178 78.8003 545.86 1373.54 -0.00316895 -0.00883272 0.0127175 0.0324127 -0.183405 0.0781894 -0.0580679 0.0333458 -0.0218279 0.0652649 -0.0109485 -0.397254 0.0784345 -0.140787 0.276465 -0.0698248 -0.497266 -0.413437 -0.165028 -0.477221 -0.150415 1.14792 1.13364 0.377633 0.740104 0.222896 13.4059 -0.122784 4.30041 -0.0542611 2.42693 -0.775861 0.292407 -0.280604 0.0926972 0.572537 0.0995842 -0.107621 -13.0699 1.69847 -4.54016 0.538259 5.98586 0.584701 -1.63424 14.3609 7.93053 4.78161 2.86103 9.14241 2.71803 1.60523 30.6632 20.2977 10.1394 6.66168 13.2802 6.88165 3.3321 -9.15198 -59.0642 -0.00361533 -0.00990592 0.0135303 0.0304527 -0.176214 0.0753975 -0.0611716 0.032431 -0.0228001 0.0634785 -0.0115984 -0.414934 0.0763004 -0.146467 0.268937 -0.0736439 -0.505907 -0.402369 -0.167967 -0.464392 -0.150892 1.09749 1.10282 0.360945 0.719927 0.212967 12.9612 -0.119933 4.15672 -0.0531352 2.34483 -0.79594 0.284385 -0.286741 0.0901519 0.556866 0.0968525 -0.109311 -13.3321 1.65226 -4.6229 0.52361 5.82287 0.568795 -1.65875 14.3944 7.71822 4.79365 2.78438 8.89664 2.64523 1.60943 29.4872 19.7458 9.74934 6.48057 12.9182 6.69456 3.2032 -9.26518 -59.6603 -0.113884 -0.130336 -0.704596 0.719339 0.346389 0.135315 -1.96791 0.0472508 -0.616502 0.0643464 -0.329942 -5.70766 -0.0120321 -1.65463 0.0927653 -0.769591 28.5182 1.17492 8.86003 1.14334 4.91008 27.0396 -1.72419 8.99571 -0.735212 5.60176 -25.5027 0.384617 -9.05942 1.01604 -5.43573 -25.3682 0.39252 -8.13852 0.119312 0.531801 0.140984 -2.48056 -185.284 -0.297068 -56.471 -0.0763256 1.94742 -0.0287327 -15.2039 -867.471 -25.0905 -276.988 -8.53503 -24.8884 -8.30661 -84.3724 763.722 -29.1247 254.525 -8.18996 -11.0504 -8.74076 84.865 -290.3 -1337.72 -0.114308 -0.13574 -0.676416 0.691358 0.352021 0.126737 -1.94388 0.0458876 -0.609669 0.06248 -0.327017 -5.74296 -0.0118153 -1.67345 0.0900264 -0.78725 27.5497 1.1414 8.55464 1.11044 4.73772 26.1362 -1.67808 8.6949 -0.716354 5.41536 -25.3481 0.373567 -8.99283 0.986679 -5.39642 -24.9252 0.381184 -8.00034 0.115855 0.516355 0.136917 -2.44141 -184.301 -0.291339 -56.2939 -0.0750917 1.88984 -0.02881 -15.2478 -839.761 -24.3755 -268.079 -8.29159 -24.1738 -8.06984 -81.6172 739.608 -28.3497 246.485 -7.97399 -10.7733 -8.50953 82.1824 -284.47 -1314.7 0.0692846 0.0455313 0.597822 0.504805 -0.58507 -0.669617 1.19487 -0.112264 0.426992 0.0617766 0.254573 1.85002 1.02441 0.565448 0.643006 0.376168 -25.5366 -1.47925 -8.63902 0.842579 -5.44574 19.7996 12.3777 5.98035 8.16788 3.34244 39.7549 3.2911 13.3463 3.6282 8.14487 15.5316 -0.953406 5.44079 -0.416096 0.565562 -0.350404 1.99488 57.4118 21.4148 18.084 7.21331 13.4478 7.21419 5.30814 816.967 33.5969 275.237 9.93484 -15.4944 10.7543 93.6044 583.333 249.504 183.843 91.0732 165.208 85.4363 53.0301 179.68 656.807 0.0653158 0.0393798 0.586057 0.486078 -0.560724 -0.653679 1.14378 -0.109195 0.409111 0.0599478 0.243821 1.69638 0.995599 0.515579 0.624891 0.345146 -24.9275 -1.43863 -8.43253 0.818025 -5.31467 19.1549 12.0282 5.78206 7.93698 3.22984 38.3702 3.19873 12.8814 3.5262 7.86168 14.9435 -0.927357 5.23697 -0.404675 0.548865 -0.340833 1.92157 53.6774 20.8126 16.8668 7.01048 13.069 7.01134 4.92135 796.349 32.6732 268.284 9.6623 -15.04 10.4586 91.236 565.223 242.46 178.089 88.5009 160.539 83.0229 51.3332 173.318 630.728 0.299937 -0.26583 0.959591 1.24806 1.29729 -1.10122 5.32158 0.0262492 1.8386 0.189103 1.20066 -11.4774 0.0375447 -3.41545 -0.127469 -1.96922 -36.2003 0.75994 -12.2756 1.39168 -6.82705 47.4784 4.40459 17.6518 3.2794 11.0189 -91.1407 1.41842 -29.8901 -0.17932 -17.5488 70.8985 0.263209 24.2488 0.0786353 1.80112 0.0510965 8.43559 -370.439 0.794091 -114.745 0.270251 -2.93271 0.239739 -32.5555 1023.41 -13.4079 346.128 -5.20528 -24.3727 -4.89143 118.099 1355.47 89.4888 487.278 32.8307 67.0301 31.7518 186.171 839.871 1544.73 0.289497 -0.263662 0.937598 1.20894 1.26987 -1.07316 5.15534 0.025499 1.78136 0.183775 1.16358 -11.2714 0.0364951 -3.35818 -0.124119 -1.93714 -35.2847 0.738693 -11.9649 1.35272 -6.65606 46.0778 4.28168 17.1343 3.18781 10.6963 -88.9168 1.37874 -29.1627 -0.175228 -17.1233 68.7682 0.255715 23.5213 0.0763862 1.75044 0.0496131 8.18317 -362.586 0.771888 -112.371 0.262695 -2.85535 0.233027 -31.9224 996.723 -13.0328 337.097 -5.05981 -23.6899 -4.75468 115.017 1316.31 86.993 473.243 31.9157 65.1592 30.8666 180.834 815.136 1493.21 0.708035 -1.74367 -0.78924 3.7375 7.24155 -0.3847 12.5059 1.0162 4.64946 1.04524 3.2863 -73.287 0.86442 -23.8399 0.0705095 -14.0577 32.2983 3.0248 10.9011 2.35804 5.75217 143.157 4.21196 49.8256 7.43713 32.818 -480.419 -4.32485 -159.113 -3.44458 -96.2539 165.969 9.27856 59.7322 3.13642 9.67262 3.42877 22.8194 -2306.19 17.6698 -757.089 5.6523 0.633591 5.7382 -244.587 -995.069 -64.3242 -334.915 -22.9896 -50.8608 -22.1219 -113.252 4115.54 126.138 1420.34 44.4737 177.639 48.351 503.609 1958.76 -267.801 0.680832 -1.71334 -0.749736 3.61754 7.06939 -0.383992 12.0923 0.987713 4.49809 1.01578 3.18148 -71.6338 0.840258 -23.3055 0.0681435 -13.7441 31.0406 2.93874 10.4776 2.29016 5.5186 138.876 4.08487 48.3387 7.22308 31.8433 -468.054 -4.21137 -155.022 -3.35374 -93.7779 160.776 9.01855 57.8777 3.04849 9.40022 3.3327 22.1196 -2250.21 17.1758 -738.758 5.49426 0.607386 5.57776 -238.697 -960.037 -62.4956 -323.138 -22.3376 -49.3993 -21.4935 -109.275 3995.51 122.445 1378.95 43.1681 172.564 46.9395 488.952 1899.23 -289.923 -0.173978 -0.143991 -1.23738 0.247493 1.52434 0.318875 -2.98862 0.0313731 -0.901094 0.0726559 -0.510151 -5.96374 0.142421 -1.87325 0.00683962 -1.15125 54.2019 0.391271 18.7194 -0.29332 11.1186 9.50108 2.51166 3.19196 1.34129 2.39201 -101.941 3.1728 -33.758 1.02334 -19.9863 -38.5585 0.208043 -12.0782 0.107676 0.546068 0.0950869 -3.46046 -186.018 2.91076 -59.6464 0.900324 0.0800571 0.983501 -18.2978 -1779.78 -13.0913 -608.854 -5.7832 2.40986 -4.14228 -213.632 272.953 50.9094 91.8221 19.5136 27.6173 17.9501 31.243 -442.354 -1736.74 -0.167688 -0.136476 -1.20664 0.243827 1.47629 0.312104 -2.89298 0.0305604 -0.87182 0.0707112 -0.493403 -5.7247 0.138526 -1.79672 0.00672324 -1.10456 52.7743 0.380999 18.2256 -0.284614 10.8256 9.29831 2.4437 3.12392 1.30529 2.33833 -98.9157 3.08475 -32.7556 0.99516 -19.3922 -37.3782 0.202773 -11.7059 0.104874 0.531537 0.0926353 -3.35187 -179.319 2.83117 -57.4783 0.875721 0.0793701 0.956597 -17.6187 -1732.02 -12.7405 -592.504 -5.62662 2.33088 -4.03126 -207.888 266.537 49.5298 89.6646 18.9846 26.8741 17.464 30.5094 -429.121 -1682.99 0.00959517 0.0158747 0.0194064 -0.178851 0.029572 0.161803 0.161962 -0.000381278 0.0523956 -0.0115975 0.0300284 0.704515 0.107442 0.22697 0.0415129 0.130345 -0.834658 0.55338 -0.274991 0.899824 -0.142294 -6.44094 0.776092 -2.15055 1.10576 -1.35398 -2.01713 1.69659 -0.503997 1.93875 -0.265537 2.02156 -0.0029843 0.660948 -0.00191769 -0.0940429 -0.00308808 0.211886 22.935 2.30791 7.4769 0.767702 0.900203 0.757059 2.3819 27.4374 -12.2234 9.07767 -4.09297 -19.8794 -4.10952 2.97328 -174.258 13.187 -58.1998 4.34868 19.1374 4.2773 -19.4625 22.3509 124.334 0.0101377 0.0175339 0.0167109 -0.172161 0.0253261 0.15855 0.164168 -0.000369149 0.0531772 -0.0112604 0.0305417 0.73012 0.104488 0.235727 0.0404204 0.135775 -0.763845 0.538254 -0.251458 0.87521 -0.128777 -6.23167 0.755162 -2.08067 1.07575 -1.31024 -1.84099 1.65002 -0.449812 1.88573 -0.233921 2.02097 -0.00288865 0.661125 -0.00186039 -0.0913072 -0.0029981 0.212191 23.2696 2.24445 7.59318 0.746593 0.876501 0.736244 2.42378 25.6233 -11.8893 8.47446 -3.98109 -19.3356 -3.99717 2.7734 -168.883 12.8318 -56.4044 4.23163 18.6183 4.16213 -18.862 22.1904 123.982 0.0789962 0.0996675 0.450338 -0.734557 0.263986 -0.238512 1.44668 -0.0502414 0.457017 -0.0384808 0.261415 4.34611 -0.0223288 1.59033 0.0263282 0.98828 -17.0026 -0.520341 -6.10132 -0.386414 -3.269 -27.9921 2.21862 -8.8295 1.30968 -5.43602 -17.7328 -0.330438 -6.53648 0.168825 -4.06924 19.6724 -0.434242 6.34853 -0.161664 -0.316608 -0.130565 1.96533 139.518 -0.436081 49.5202 -0.132792 0.602992 -0.154822 18.4846 483.243 10.9567 170.038 4.17137 8.48576 3.97829 62.6776 -801.863 37.7777 -258.66 11.5427 21.6566 11.6761 -79.9234 237.199 1014.03 0.0815055 0.107941 0.428044 -0.70435 0.23894 -0.226545 1.44906 -0.0487338 0.458625 -0.0372241 0.262827 4.45999 -0.0215276 1.62443 0.025822 1.00788 -16.3462 -0.504724 -5.86969 -0.374408 -3.1394 -27.0297 2.1607 -8.52185 1.27595 -5.24664 -16.6366 -0.321238 -6.15365 0.16509 -3.83532 19.5111 -0.421166 6.30161 -0.156841 -0.306113 -0.126583 1.95458 140.627 -0.420123 49.8077 -0.127792 0.591026 -0.149216 18.5266 466.353 10.6305 164.145 4.04819 8.22612 3.86043 60.5372 -776.104 36.7985 -250.299 11.2467 21.1051 11.3759 -77.3011 234.096 1005.08 0.00111418 0.00102343 0.00811179 -0.0174838 0.00515713 -0.00253356 0.0195578 0.0755813 0.00200378 0.140801 -0.00576569 0.0430731 0.0220072 0.0297151 0.400402 0.0272688 -0.330137 -0.183803 -0.113119 -0.281484 -0.045805 -0.718254 -1.60205 -0.131472 -0.860245 0.0587354 -0.33625 0.762607 -0.468226 0.638727 -0.404233 0.257433 0.663633 0.0463107 0.214425 1.23612 0.228209 -0.0116391 1.35895 0.462773 0.776389 0.146064 8.42011 0.184227 0.464032 10.0777 3.76624 3.42465 1.28791 5.75487 1.44183 1.1863 -22.1306 -33.0307 -5.19617 -12.7787 -17.7721 -12.1349 -0.0569557 3.01187 11.9667 0.00108394 0.000997476 0.00787971 -0.0169869 0.00500681 -0.00246058 0.0190161 0.0734458 0.0019508 0.136823 -0.00560057 0.0419184 0.0213854 0.0288963 0.389088 0.0265108 -0.320751 -0.178609 -0.109903 -0.27353 -0.0444989 -0.697899 -1.55679 -0.127737 -0.835937 0.0570883 -0.326599 0.741059 -0.454946 0.620679 -0.39278 0.250255 0.644882 0.045034 0.208366 1.20119 0.221761 -0.0112995 1.32186 0.449697 0.754891 0.141937 8.1822 0.179021 0.451067 9.79173 3.65981 3.32749 1.25152 5.59226 1.40109 1.15265 -21.5041 -32.0974 -5.04894 -12.4177 -17.2699 -11.792 -0.0552043 2.9276 11.6333 -0.0912179 -0.12792 -0.48463 1.01531 0.389918 -0.283186 -1.56413 0.0230856 -0.462699 0.0452036 -0.270332 -5.68294 0.012328 -1.60432 0.0791498 -0.886143 20.3541 0.695689 7.00493 0.584833 4.05649 34.6858 -0.880434 11.6274 -0.430938 7.32137 -28.6053 1.4101 -8.97959 1.77339 -4.66087 -19.9094 0.190563 -6.1477 0.0586771 0.369553 0.0616176 -1.71849 -185.839 0.249017 -55.7168 0.0866887 1.67058 0.0830382 -14.3391 -644.272 -15.3805 -219.534 -5.12064 -13.5172 -5.24208 -76.3882 890.393 -12.1936 298.649 -5.23188 -4.55983 -4.01524 101.029 -224.693 -1146.19 -0.0943128 -0.138698 -0.45755 0.976507 0.403169 -0.2839 -1.56874 0.0224295 -0.465874 0.0438938 -0.272524 -5.83665 0.0119095 -1.66359 0.0768132 -0.924039 19.5075 0.67592 6.7166 0.567403 3.88693 33.5524 -0.858461 11.2473 -0.421103 7.08358 -28.6904 1.37138 -9.02367 1.72414 -4.708 -19.7667 0.185141 -6.11377 0.0569995 0.358823 0.0598564 -1.71641 -187.45 0.240445 -56.4265 0.0837278 1.62116 0.0801589 -14.6929 -620.571 -14.9443 -211.501 -4.97532 -13.1175 -5.09366 -73.6212 862.95 -11.8955 289.443 -5.10142 -4.46783 -3.91697 97.9152 -221.954 -1137.07 +33 0.0024199 0.00469022 0.002628 -0.0984549 0.358347 -0.158846 0.0448395 -0.0270088 0.0225777 -0.0624312 0.0159274 0.214041 0.02364 0.103406 -0.137744 0.0900753 -0.0899954 0.842918 -0.177774 1.2773 -0.0940349 -3.78418 -1.24714 -1.24364 -0.609036 -0.792461 -25.8028 0.171085 -9.08014 0.107144 -5.80706 0.604875 -0.238864 0.269478 -0.0750951 -0.552815 -0.0797577 0.135997 7.05761 0.511689 3.04598 0.195175 -2.97285 0.188539 1.48586 2.45236 -15.8125 3.59203 -5.66157 -23.9642 -5.28159 3.07821 -109.26 -24.3443 -36.2239 -8.12597 -12.1467 -8.27636 -11.8248 7.20099 38.6395 0.00278244 0.00560658 0.00164666 -0.0948047 0.346711 -0.153978 0.0474083 -0.0262524 0.0232269 -0.0606952 0.0162593 0.230719 0.0229981 0.10809 -0.133923 0.0921289 -0.0704553 0.819811 -0.167156 1.24221 -0.0879612 -3.66176 -1.21256 -1.20325 -0.592022 -0.76692 -25.0277 0.166448 -8.80845 0.1043 -5.6341 0.621928 -0.232175 0.273321 -0.0729897 -0.537443 -0.0775237 0.136025 7.35061 0.497793 3.12472 0.189866 -2.8904 0.183413 1.49926 2.06457 -15.379 3.38569 -5.50634 -23.306 -5.13681 2.95718 -105.899 -23.6694 -35.1073 -7.90069 -11.8075 -8.04689 -11.4585 7.30145 39.3485 -0.564471 1.12135 0.211246 -0.657603 -1.44102 -1.65628 -10.0631 -0.296519 -3.65665 -0.594943 -2.43495 47.1228 -1.02359 15.4291 -0.464369 8.9742 -8.46748 2.09364 -2.55768 1.34408 -1.45523 -25.0084 -4.11894 -10.1062 -3.70506 -7.14757 96.8946 -2.91407 31.3655 -1.31377 18.5111 -134.547 -2.88178 -47.6717 -1.00369 -5.64496 -1.19784 -17.8414 1485.22 -21.0388 489.58 -6.75283 -9.19665 -6.85866 159.448 254.533 -41.105 79.5903 -13.2723 -26.1936 -13.3594 23.0155 -713.279 -84.3726 -272.396 -35.7244 -74.9342 -34.9628 -115.364 -1599.05 -699.099 -0.548863 1.09014 0.205492 -0.639465 -1.40088 -1.6104 -9.78438 -0.288298 -3.55537 -0.578446 -2.36751 45.8136 -0.995205 15.0004 -0.451493 8.72484 -8.23475 2.03556 -2.48745 1.30679 -1.4153 -24.3167 -4.00475 -9.8266 -3.60234 -6.94974 94.2013 -2.83328 30.4937 -1.27735 17.9966 -130.819 -2.80188 -46.3508 -0.97586 -5.48843 -1.16462 -17.347 1443.98 -20.4553 475.986 -6.56556 -8.94165 -6.66845 155.02 247.516 -39.9645 77.397 -12.9041 -25.4668 -12.9888 22.3819 -693.533 -82.0335 -264.854 -34.734 -72.8567 -33.9935 -112.169 -1554.74 -679.893 0.0371858 0.0317604 0.292138 -0.567637 0.174403 -0.0842047 0.687066 0.0357553 0.224658 0.0206956 0.0447869 1.43784 0.0826607 0.423267 0.0091545 0.0526379 -10.3059 0.0987645 -3.42637 0.0388596 -1.66407 -21.7621 0.565623 -7.36668 0.163365 -4.35571 -12.398 1.28706 -4.64844 0.990126 -2.96229 9.41 0.339183 3.09818 0.110819 0.19929 0.118135 1.00467 47.2614 1.78873 14.5484 0.580824 0.206345 0.595196 4.04147 273.472 -0.168951 91.0711 -0.250019 0.295701 -0.156476 30.2971 -626.762 8.67381 -211.308 3.09193 0.69178 2.59218 -72.0426 114.228 443.906 0.0387587 0.0370439 0.279117 -0.54667 0.159359 -0.0791984 0.691809 0.0348877 0.226366 0.0202154 0.0483154 1.5313 0.0804475 0.455976 0.0089768 0.0778206 -9.93521 0.0976256 -3.30298 0.038768 -1.60015 -21.0631 0.551297 -7.13047 0.160142 -4.21565 -11.6886 1.25302 -4.39765 0.963815 -2.8069 9.36649 0.330908 3.0848 0.108112 0.194619 0.115238 1.00103 48.835 1.74084 15.1063 0.565273 0.20227 0.579265 4.24988 264.425 -0.191908 88.0565 -0.252693 0.27047 -0.161536 29.293 -607.638 8.45842 -204.865 3.01495 0.696636 2.52867 -69.8499 113.047 442.73 -0.0873348 -0.079901 -0.549867 0.337823 -0.373142 0.58457 -1.46285 0.0467472 -0.508028 0.0624561 -0.323837 -3.46155 0.0525566 -1.22732 0.229299 -0.867778 23.8368 0.818696 7.85078 0.388734 4.60163 12.231 -1.02852 4.89716 -0.347814 2.91752 25.5797 0.482318 7.28769 -0.0540611 4.11313 -18.3402 0.386996 -6.28675 0.123185 0.502388 0.12077 -2.21163 -111.844 1.12418 -38.8735 0.354504 4.87852 0.356669 -14.0343 -775.64 -18.3679 -256.777 -6.40886 -9.26769 -6.06519 -84.4692 332.493 -17.8327 126.079 -6.3413 -5.53272 -5.98308 52.3773 -204.286 -918.327 -0.0859596 -0.0803557 -0.532016 0.326262 -0.358597 0.566988 -1.43113 0.0454533 -0.496897 0.0607067 -0.316644 -3.42319 0.0510999 -1.21253 0.222904 -0.855307 23.1212 0.795982 7.61477 0.377826 4.46295 11.853 -1.00046 4.74839 -0.338507 2.82866 24.728 0.468894 7.03767 -0.0528182 3.97001 -17.9064 0.376284 -6.13742 0.119775 0.488307 0.117427 -2.15867 -109.986 1.09302 -38.2107 0.344676 4.74244 0.34678 -13.7839 -752.984 -17.8584 -249.272 -6.23107 -9.00802 -5.89695 -81.9977 322.586 -17.3463 122.353 -6.16838 -5.3853 -5.8199 50.8483 -199.254 -896.982 -0.00108039 -0.00322257 0.0169432 0.0346425 -0.298303 0.139905 -0.0197522 0.0126069 -0.00744507 0.0428365 -0.00387474 -0.147821 0.0217965 -0.0495663 0.183849 -0.0249543 -0.713306 -0.331467 -0.18443 -0.59168 -0.084141 1.24448 0.971034 0.41356 0.481728 0.259563 21.0941 0.345119 7.13996 0.792158 4.51169 -0.257873 0.107206 -0.0933308 0.0355143 0.364216 0.0362944 -0.0361099 -4.87729 0.469951 -1.63262 0.16003 3.96387 0.164828 -0.55065 22.3489 6.93214 6.35457 2.55177 12.3532 2.33131 1.41718 33.6405 17.6963 11.2008 6.14968 8.8157 6.13775 3.7196 -2.95797 -20.523 -0.00136864 -0.00394013 0.0172557 0.0330169 -0.288791 0.135631 -0.0219144 0.0122597 -0.00814363 0.041655 -0.00431325 -0.161147 0.0211966 -0.0540059 0.178788 -0.0277559 -0.709906 -0.322443 -0.184792 -0.575528 -0.0851178 1.19815 0.944196 0.398138 0.468373 0.249983 20.4682 0.335489 6.92832 0.770263 4.37841 -0.2738 0.104253 -0.0984498 0.0345361 0.354171 0.0352948 -0.0376873 -5.11834 0.457017 -1.7129 0.155626 3.85477 0.160292 -0.577314 22.0721 6.74342 6.29303 2.48225 12.0159 2.26784 1.41634 32.4972 17.2073 10.8199 5.97972 8.57135 5.96815 3.59287 -3.07247 -21.2176 0.34108 -0.143064 1.69221 1.63514 0.131445 -1.63653 6.0492 0.160981 1.98896 0.0657903 1.21264 -6.26002 -0.0259268 -2.10088 -0.137074 -1.39897 -63.3125 2.91266 -21.5271 2.00541 -11.9269 61.5291 1.5203 19.3342 0.624866 11.4842 -9.65907 -0.367619 -3.78082 -1.32882 -3.00097 80.5963 1.52262 26.6639 0.47389 0.674227 0.491091 8.70485 -203.499 -0.587074 -68.1707 -0.211225 -3.00827 -0.225885 -22.8842 1775.35 -47.8773 600.911 -15.6318 -32.4448 -16.3386 206.316 1737.73 33.6363 557.533 9.0862 18.7909 11.1928 171.493 954.901 2312.98 0.32839 -0.147185 1.65269 1.58318 0.141204 -1.59532 5.85349 0.156457 1.92443 0.0638843 1.17333 -6.26171 -0.025285 -2.10114 -0.133439 -1.39545 -61.7032 2.83118 -20.9793 1.9492 -11.626 59.706 1.47738 18.7587 0.60609 11.1419 -9.87259 -0.357744 -3.83692 -1.29297 -3.01487 78.1195 1.47989 25.8434 0.460567 0.654828 0.477294 8.43611 -201.654 -0.572465 -67.5482 -0.205939 -2.92844 -0.220188 -22.6734 1729.01 -46.5348 585.217 -15.1937 -31.5326 -15.8807 200.923 1687.49 32.6905 541.38 8.82938 18.2443 10.8781 166.502 926.332 2235.7 -0.0238426 -0.0394162 -0.0500641 0.452606 -0.0629334 -0.408519 -0.433467 0.0535622 -0.139933 0.0695182 -0.0806574 -1.79607 0.127562 -0.548292 0.254794 -0.312693 1.84526 -0.828117 0.723358 -0.721322 0.326 16.1065 -0.0149294 5.44754 -0.0354497 3.2873 4.36344 -6.68277 1.56803 -4.28588 1.13184 -5.77724 0.466004 -1.88763 0.162719 0.60347 0.152243 -0.602581 -59.3349 2.75841 -18.696 0.955429 5.49638 0.885385 -5.48981 -52.2421 15.7204 -19.5128 5.3525 13.7042 5.09778 -7.85769 430.933 0.469966 145.159 -0.151375 0.252722 0.055497 49.3741 -68.0642 -349.054 -0.0264322 -0.0463274 -0.0416712 0.433765 -0.0477299 -0.40154 -0.450155 0.0520428 -0.145647 0.0675266 -0.0842263 -1.92032 0.124054 -0.591159 0.247674 -0.33894 1.66079 -0.806503 0.6587 -0.702407 0.289486 15.5526 -0.0151285 5.26068 -0.035215 3.17458 3.75035 -6.50456 1.36047 -4.17182 1.00187 -5.87056 0.452779 -1.92002 0.158107 0.58617 0.147916 -0.614259 -61.4744 2.68254 -19.4404 0.929163 5.34277 0.861025 -5.75926 -48.2569 15.3102 -18.123 5.21283 13.3449 4.96486 -7.35476 417.158 0.446449 140.524 -0.150796 0.232908 0.0503553 47.8014 -68.4156 -352.949 0.132129 0.146494 0.879703 -0.728172 -1.14146 0.0772398 2.27973 -0.0260904 0.847621 -0.0774332 0.553739 6.39712 0.0980277 2.40901 -0.045289 1.52263 -35.6327 -0.596614 -11.656 -0.780574 -6.74636 -27.377 1.81132 -8.83707 1.06708 -5.68802 83.3741 1.15923 27.9364 -1.71982 16.7539 29.3733 -0.209193 10.5669 -0.0574621 -0.64088 -0.0708711 4.03188 207.474 2.15198 75.16 0.80414 -0.92011 0.735881 29.0184 1084.15 13.6617 358.07 4.49373 17.9449 3.768 117.202 -773.305 30.7242 -252.612 9.06143 17.2697 9.79063 -80.7245 336.048 1532.32 0.131829 0.150906 0.847149 -0.700418 -1.124 0.079601 2.24516 -0.0253201 0.833721 -0.0752061 0.544196 6.40155 0.0954053 2.4029 -0.0438834 1.51695 -34.4761 -0.579273 -11.2761 -0.757855 -6.5249 -26.4731 1.76266 -8.54367 1.03887 -5.50102 81.5721 1.1272 27.3321 -1.6709 16.3922 28.8027 -0.202993 10.3556 -0.0557382 -0.622427 -0.0687676 3.94766 205.622 2.09436 74.378 0.782552 -0.891381 0.716182 28.649 1050.61 13.2665 346.971 4.36333 17.4251 3.65813 113.555 -749.092 29.9023 -244.682 8.8204 16.8172 9.52937 -78.1762 328.807 1503.01 -0.00193512 -0.00168309 -0.0141103 0.0259988 -0.00879291 0.00621459 -0.0336307 -0.0846767 0.00425928 -0.121893 0.0144068 -0.0703454 0.131725 -0.0752478 0.0640806 -0.0519299 0.601414 0.336556 0.244855 0.815072 0.101476 1.02204 2.41936 -0.256406 1.3916 -0.336273 0.599407 0.0244369 0.164855 0.0517927 0.0620496 -0.438281 -0.736239 -0.0121082 -0.234146 -1.05975 -0.263222 0.084857 -2.20405 2.74995 -1.81705 0.816927 1.33742 0.830367 -1.29934 -19.2264 -7.22166 -7.35972 -2.39519 -17.4295 -2.24334 -3.10967 30.1341 47.8769 -1.61036 17.1921 27.5948 17.522 -8.49492 -5.07691 -19.9791 -0.00188286 -0.00164061 -0.0137104 0.0252663 -0.00853907 0.00603787 -0.0327057 -0.0823054 0.00413435 -0.11848 0.0139999 -0.0684725 0.128036 -0.0731729 0.0622859 -0.0504952 0.584471 0.32713 0.237964 0.792245 0.0986136 0.993334 2.35161 -0.249255 1.35263 -0.326874 0.582362 0.0237523 0.160151 0.0503419 0.0602594 -0.426154 -0.715622 -0.0118182 -0.227589 -1.03007 -0.255851 0.0824639 -2.14435 2.67293 -1.76684 0.794048 1.29996 0.807112 -1.26318 -18.6858 -7.0194 -7.15289 -2.32811 -16.9414 -2.18051 -3.02234 29.2885 46.5361 -1.56584 16.7107 26.822 17.0313 -8.25723 -4.936 -19.4269 -0.30909 0.273778 -0.990117 -1.29058 -1.29255 1.11179 -5.48397 0.0640461 -1.81228 -0.208553 -1.11527 11.8207 -0.00582659 4.03759 0.0298433 2.55385 37.3518 -0.0600916 12.2307 -1.34176 6.77237 -49.0962 -4.65918 -17.7254 -3.4218 -11.0293 90.8132 -1.46466 30.0653 0.0359824 18.0912 -73.062 0.538356 -24.2562 0.235864 -1.97765 0.179268 -7.99796 381.517 -0.112359 129.347 -0.0333508 0.841349 -0.114316 44.6014 -1055.97 0.194022 -348.934 1.20632 23.3735 0.437533 -114.18 -1401.66 -94.5277 -493.833 -34.6704 -69.8978 -33.8775 -182.852 -865.499 -1592.42 -0.29833 0.271551 -0.96742 -1.25015 -1.26553 1.08352 -5.31264 0.0622997 -1.75557 -0.202685 -1.08044 11.6085 -0.00565391 3.96426 0.0291981 2.50629 36.4071 -0.0581944 11.9221 -1.30417 6.60344 -47.6481 -4.52919 -17.205 -3.32624 -10.7059 88.6075 -1.42369 29.3361 0.0358813 17.6526 -70.8666 0.523688 -23.5268 0.229417 -1.92206 0.174382 -7.75705 373.432 -0.109004 126.594 -0.0323444 0.82195 -0.11107 43.6434 -1028.43 0.184225 -339.843 1.17141 22.7181 0.42392 -111.212 -1361.17 -91.8918 -479.6 -33.7043 -67.9471 -32.9334 -177.602 -840.009 -1539.3 -0.356137 1.50313 2.20636 -2.34433 -6.45109 -0.713642 -6.29248 -0.572916 -2.44213 -0.858444 -1.82588 63.0968 -0.203038 20.6021 0.0943089 12.0374 -90.7248 2.53925 -30.3828 1.26392 -17.6858 -89.8241 -1.95656 -33.4765 -1.702 -23.2011 427.764 -5.16728 136.219 -5.4559 79.98 -83.5179 -5.21419 -30.9675 -1.95145 -7.81158 -2.07026 -12.4469 1984.69 -3.86986 653.153 -1.05736 2.70275 -1.05624 212.25 2799.6 -46.3851 937.37 -13.2808 -19.4144 -14.2841 315.253 -2582.59 -65.9979 -933.729 -20.9822 -54.6305 -26.3288 -364.004 -985.731 2190.14 -0.342917 1.46944 2.13745 -2.27213 -6.28497 -0.68948 -6.08847 -0.556897 -2.36451 -0.834443 -1.76921 61.5156 -0.197317 20.0871 0.0918793 11.7375 -88.0515 2.46993 -29.4876 1.23004 -17.1632 -87.1969 -1.89775 -32.502 -1.6513 -22.5294 416.332 -5.02137 132.585 -5.30276 77.8487 -80.9415 -5.06844 -30.0213 -1.89693 -7.59323 -2.01243 -12.0722 1933.2 -3.76064 636.228 -1.02742 2.63172 -1.02632 206.762 2718.76 -45.1212 910.302 -12.9197 -18.9001 -13.8954 306.15 -2508.39 -64.0815 -906.96 -20.3685 -53.0491 -25.5676 -353.609 -956.098 2142.53 -0.0986958 -0.0907977 -0.611451 0.348922 -0.304033 0.581155 -1.70067 0.0893513 -0.576509 0.0612322 -0.368087 -3.7938 0.0211651 -1.47437 0.11421 -0.953409 26.7528 0.936805 9.24182 0.237986 5.48896 13.3425 -1.43322 4.26205 -0.276149 2.57867 20.3261 0.560558 5.69102 -0.164844 3.24522 -21.9644 0.733683 -7.42937 0.269454 0.481776 0.246683 -2.51305 -118.682 0.404485 -43.9508 0.126415 2.33976 0.197354 -17.6569 -878.12 -22.7347 -300.454 -7.81921 -7.18513 -7.28572 -105.354 382.815 -23.4222 124.561 -8.64567 -2.54634 -7.53026 39.1089 -252.113 -1020.22 -0.0963329 -0.0891993 -0.593462 0.338361 -0.294082 0.564428 -1.65665 0.0868491 -0.561578 0.0595079 -0.35852 -3.70757 0.0205584 -1.4398 0.111013 -0.930759 25.987 0.910574 8.9775 0.23122 5.33188 12.955 -1.39385 4.13796 -0.268815 2.5035 19.7106 0.544897 5.51598 -0.160336 3.14488 -21.3816 0.71313 -7.23221 0.261905 0.468194 0.239767 -2.44638 -115.782 0.392858 -42.8624 0.122779 2.27425 0.19174 -17.2105 -853.219 -22.0985 -291.937 -7.60048 -6.98204 -7.08186 -102.369 371.85 -22.7802 120.99 -8.40882 -2.48218 -7.32427 37.9847 -245.342 -993.267 -0.00491824 -0.00816018 -0.0100267 0.0914275 -0.0127026 -0.0833202 -0.0830144 0.0167305 -0.0295711 0.0783297 -0.018653 -0.36209 0.000656795 -0.124126 0.362876 -0.0793496 0.431366 -0.385096 0.159456 -0.748727 0.0959991 3.29256 -1.11691 1.14761 -1.09233 0.715129 0.861442 2.96829 0.12496 0.0707393 0.0407872 -1.03615 0.13817 -0.361207 0.0445213 0.646368 0.0481167 -0.130651 -11.787 0.0135789 -4.00306 0.00297986 7.78676 0.0225882 -1.38279 -14.1815 8.51028 -5.0756 2.91324 16.5517 2.78287 -1.92842 89.0793 -19.7413 30.6225 -6.18256 -19.2974 -6.2625 10.7987 -11.4558 -63.7936 -0.00519553 -0.0090079 -0.00864502 0.0880069 -0.0105973 -0.0816409 -0.0841385 0.0162688 -0.0298947 0.0761628 -0.0188248 -0.375143 0.000635698 -0.128384 0.352852 -0.0817788 0.395019 -0.374548 0.1469 -0.728189 0.0884447 3.18557 -1.08637 1.11055 -1.06247 0.692134 0.77603 2.88642 0.100901 0.068592 0.0272322 -1.03579 0.134356 -0.360662 0.0432924 0.628486 0.0467885 -0.130194 -11.9567 0.0131403 -4.05764 0.00287629 7.57166 0.0219443 -1.39968 -13.2495 8.27718 -4.75512 2.83343 16.0977 2.70664 -1.81495 86.3313 -19.2016 29.6806 -6.01364 -18.7699 -6.09134 10.4683 -11.3731 -63.6086 0.120274 0.146307 0.788356 -0.902041 -1.33034 0.372217 2.19635 0.0021668 0.653242 -0.0378936 0.373618 6.35165 -0.0124604 1.96539 0.0706835 1.25694 -29.8141 -0.457353 -10.7413 -0.432023 -6.18327 -34.3743 -0.760335 -11.3705 -0.221195 -6.93877 91.2927 -0.876415 29.6635 -0.828061 17.5214 29.8386 0.0482848 9.26269 0.00152165 -0.295621 0.0211454 2.6214 203.609 -0.209726 64.6648 -0.0769416 1.56401 -0.10687 19.4262 847.837 10.5772 299.13 4.00261 10.2218 4.36161 111.312 -984.686 -20.2358 -327.726 -8.34121 -8.38411 -7.71635 -108.666 359.611 1516.65 0.122723 0.155829 0.754466 -0.864927 -1.31548 0.368571 2.18777 0.00225615 0.652704 -0.0366082 0.373918 6.46395 -0.011889 2.00708 0.0690041 1.27991 -28.761 -0.443184 -10.3671 -0.41845 -5.9642 -33.1921 -0.735288 -10.978 -0.212126 -6.69887 89.52 -0.852131 29.094 -0.804075 17.1875 29.4846 0.0482978 9.16485 0.00192531 -0.285301 0.0210277 2.60254 204.089 -0.199111 64.9148 -0.0731753 1.5266 -0.102281 19.5691 820.069 10.256 289.399 3.88223 9.90838 4.23131 107.735 -953.047 -19.5996 -317.177 -8.08331 -8.09607 -7.47645 -105.155 353.922 1498.2 0.00102585 0.000768849 0.00909251 0.00651163 -0.0104378 -0.0092017 0.0179528 0.329813 0.00433846 -0.00802224 0.0179393 0.0320517 -0.0224526 0.121189 -0.350391 0.0926491 -0.37035 2.88644 -0.0259469 0.131142 0.0788795 0.267246 -9.43643 1.17025 -5.00465 0.586352 0.68003 -5.81467 1.21672 -6.5228 0.609087 0.236069 2.8943 0.0643583 0.933695 -0.0697565 0.959074 0.0105464 1.008 -0.472135 2.66006 -0.177448 -7.36774 -0.167051 2.48479 11.3082 -58.7134 1.78837 -21.7682 -2.63927 -20.3363 -0.752193 8.23166 -193.792 24.9662 -69.4881 -102.765 -64.6503 23.8059 2.76051 10.3842 0.00098578 0.000720574 0.00886129 0.0063017 -0.0101017 -0.00895407 0.0173483 0.320494 0.00418333 -0.00779634 0.0174126 0.0305878 -0.0218182 0.117578 -0.340491 0.089919 -0.360408 2.80488 -0.0253885 0.127432 0.0765442 0.259162 -9.1698 1.137 -4.86325 0.569672 0.659473 -5.65037 1.18189 -6.3385 0.591602 0.228545 2.81251 0.0622543 0.907311 -0.0677924 0.931973 0.0101525 0.967781 -0.458794 2.58097 -0.172434 -7.15957 -0.162331 2.41326 10.9993 -57.0543 1.74139 -21.1531 -2.56461 -19.7617 -0.729747 7.98812 -188.317 24.2571 -67.5247 -99.8615 -62.8236 23.1319 2.67503 10.0478 0.097081 0.134462 0.548092 -1.04114 -0.82299 0.445309 1.66312 -0.016932 0.572972 -0.0641476 0.362192 5.96554 -0.00244283 2.09975 -0.122475 1.34346 -23.0391 -0.172824 -7.91565 -0.0355789 -4.5883 -35.5705 0.18605 -12.4744 -0.0135331 -7.99333 59.8919 -1.7727 18.8417 -1.79204 10.5333 21.1631 -0.138337 7.21844 -0.0413496 -0.528742 -0.0404468 2.51313 194.996 -0.0346285 67.4388 -0.00579768 -2.60464 -0.00422886 24.0816 729.469 4.40803 248.281 2.10342 2.05063 1.53148 86.2333 -913.125 0.225172 -315.703 0.829542 -3.12597 0.268693 -112.696 238.806 1212.54 0.100015 0.145058 0.519296 -1.00163 -0.824497 0.441627 1.66504 -0.0164426 0.573153 -0.0623244 0.361891 6.11149 -0.00229222 2.14556 -0.118964 1.36894 -22.1198 -0.167224 -7.60267 -0.0330334 -4.40435 -34.4132 0.182893 -12.0715 -0.011324 -7.73735 59.129 -1.72416 18.6185 -1.74229 10.4213 20.9863 -0.134331 7.15545 -0.0401416 -0.513698 -0.0392594 2.4895 196.357 -0.0318666 67.8301 -0.00502907 -2.52991 -0.00348545 24.1711 703.462 4.2692 239.47 2.03987 1.96161 1.48362 83.1997 -885.067 0.251366 -306.035 0.818375 -3.0097 0.27195 -109.266 235.684 1201.61 +34 -0.0102222 -0.0175162 -0.0298327 0.187427 0.0901471 -0.186463 -0.186405 -0.051048 -0.0665739 -0.009132 -0.0332041 -0.787122 -0.0631508 -0.226718 0.13302 -0.0958805 1.09672 0.596457 0.380455 0.406948 0.209119 7.19692 0.812974 3.62208 -0.114715 2.38957 -6.58411 4.1229 -2.96471 2.40062 -1.9602 -2.5018 -0.455029 -0.874085 -0.157826 -0.0838277 -0.155306 -0.317912 -25.8289 -1.36798 -7.84342 -0.434219 2.86559 -0.407562 -2.10052 -30.6581 -11.2873 -10.5142 -3.59267 -7.73876 -3.6118 -3.66503 207.729 16.268 93.082 5.39181 -1.42294 5.90756 47.3629 -29.7094 -151.217 -0.0110846 -0.0198207 -0.0265865 0.179767 0.0923122 -0.182606 -0.191407 -0.0496682 -0.0681283 -0.00891416 -0.0343444 -0.825608 -0.0614358 -0.240557 0.129299 -0.105336 1.02099 0.579574 0.354728 0.395258 0.194075 6.95037 0.790115 3.50595 -0.112095 2.31383 -6.57012 4.00888 -2.93907 2.33406 -1.93992 -2.52272 -0.442728 -0.880032 -0.153557 -0.0818173 -0.151107 -0.319218 -26.4163 -1.33083 -8.06096 -0.422443 2.78543 -0.396521 -2.1876 -28.9586 -10.9678 -9.93822 -3.49075 -7.51659 -3.50945 -3.46774 201.073 15.8108 90.2015 5.24034 -1.39418 5.74174 45.9494 -29.687 -151.776 0.774906 -1.56425 -0.247846 1.02597 1.28185 2.53104 13.8095 0.918019 4.98818 0.989463 3.29139 -65.7631 1.46625 -21.5613 0.723044 -12.548 9.90922 0.64852 3.03389 -0.337644 1.49761 38.9939 6.38967 15.1949 5.04482 10.7803 -86.2623 4.1989 -26.4113 2.55325 -15.407 184.616 8.5103 65.1463 3.17355 9.28865 3.26856 24.1678 -2073.02 30.1543 -683.949 9.56648 14.4098 9.76835 -223.211 -297.618 -13.988 -93.8731 -3.98506 5.90142 -4.82246 -27.8537 1111.95 130.929 413.947 56.4182 102.913 52.8087 168.526 2193.97 870.015 0.75236 -1.52335 -0.238602 0.995262 1.25028 2.45952 13.4171 0.892509 4.84668 0.961949 3.19819 -63.9914 1.42554 -20.9807 0.702932 -12.2105 9.58689 0.630058 2.93388 -0.328694 1.44637 37.8697 6.21137 14.759 4.9041 10.4724 -84.0036 4.082 -25.7235 2.48213 -15.0066 179.412 8.27383 63.3114 3.08538 9.03039 3.17775 23.4879 -2016.62 29.3169 -665.347 9.30082 14.0089 9.49709 -217.144 -288.412 -13.5905 -90.9517 -3.87134 5.74606 -4.68557 -26.9749 1080.29 127.277 402.192 54.8461 100.043 51.3367 163.758 2132.38 841.737 0.0661207 0.0463744 0.57908 0.424139 -0.644792 -0.589561 1.19834 0.227823 0.39134 0.168899 0.212149 1.98895 0.0642221 0.66652 0.232264 0.379076 -20.5266 2.98727 -6.91565 1.47538 -4.73444 16.2908 -3.59868 5.88243 -0.254995 3.55978 46.4982 11.8493 15.7027 7.34132 9.35636 16.3082 2.09319 5.36441 0.687757 1.55282 0.699469 1.7371 64.24 1.39252 21.4938 0.392121 5.02308 0.431978 7.20565 545.558 -49.7598 183.298 -17.4392 -24.1687 -16.8733 61.9349 469.476 -67.5062 165.347 -24.9753 -3.06447 -23.7105 60.9815 197.339 720.796 0.0638446 0.0439875 0.5642 0.411567 -0.625323 -0.573968 1.16136 0.221587 0.379232 0.164275 0.205494 1.91048 0.062462 0.640263 0.225913 0.363878 -19.9828 2.90548 -6.73239 1.43495 -4.60863 15.8271 -3.50069 5.7155 -0.248262 3.45878 45.1618 11.5258 15.2516 7.14087 9.08746 15.8244 2.03589 5.20506 0.668933 1.51031 0.680324 1.68536 61.965 1.35435 20.7331 0.381367 4.88573 0.420134 6.95092 530.96 -48.397 178.393 -16.9617 -23.5061 -16.4112 60.2772 456.297 -65.668 160.712 -24.2952 -2.98518 -23.0648 59.2761 191.601 699.134 0.154362 0.144219 0.988248 -0.437318 -0.691461 -0.265992 2.58396 -0.0396841 0.913842 0.025867 0.552263 6.23645 0.00313786 2.33982 0.207937 1.43392 -42.8524 -1.40527 -13.7693 -0.774744 -7.9772 -15.831 0.58269 -4.75197 0.847021 -3.12161 47.6427 0.000613409 17.156 0.34411 10.7863 32.3894 -0.325465 11.2402 -0.112304 0.249728 -0.108069 4.04586 201.379 0.075946 72.7579 0.0251552 4.55091 0.0882531 28.0778 1394.52 31.5771 454.186 10.9675 18.3085 10.3227 144.483 -430.336 9.50781 -134.411 2.89079 14.3572 2.86451 -38.8097 360.74 1629.9 0.151557 0.143977 0.957219 -0.422104 -0.678369 -0.256605 2.52482 -0.038583 0.892686 0.0251914 0.539474 6.14468 0.00306149 2.30207 0.202303 1.41047 -41.5886 -1.36632 -13.3622 -0.753113 -7.74065 -15.3372 0.567042 -4.60166 0.824061 -3.02373 46.5342 0.000768019 16.7517 0.334968 10.5305 31.5973 -0.316434 10.964 -0.109189 0.243156 -0.105071 3.94557 197.548 0.0740699 71.3264 0.024533 4.42756 0.0858939 27.4956 1354.29 30.7021 441.066 10.6636 17.7978 10.0367 140.299 -417.431 9.25325 -130.355 2.81384 13.9685 2.78808 -37.6206 351.636 1590.54 0.00253162 0.00817161 -0.0464761 -0.0884392 0.804073 -0.385708 0.0466892 0.00420404 0.0181011 -0.00905527 0.0105903 0.375739 -0.0122114 0.155642 -0.102645 0.102628 1.95578 -0.325325 0.778236 -0.176333 0.529988 -3.17653 0.600022 -1.09365 0.987489 -0.689117 -56.8603 -1.66119 -19.0958 -1.39116 -11.8253 0.611147 0.035855 0.225422 0.0119694 -0.0765922 0.0117854 0.0892879 12.4066 -0.262986 4.79248 -0.0885883 -2.2104 -0.101322 2.02994 -61.2687 6.67334 -23.0917 1.86938 3.55527 2.17111 -9.40376 -85.8622 10.4016 -29.2752 3.93779 17.5187 3.7836 -10.1864 7.01912 50.5915 0.00330089 0.0100739 -0.047252 -0.0842317 0.778511 -0.373976 0.0525427 0.00409171 0.0199864 -0.00879206 0.0117372 0.41129 -0.011872 0.166673 -0.0997908 0.10901 1.94479 -0.316195 0.771187 -0.171257 0.52411 -3.05721 0.584035 -1.05289 0.960727 -0.663724 -55.1759 -1.61518 -18.5303 -1.35257 -11.4758 0.655068 0.0348969 0.239499 0.0116496 -0.0743652 0.0114707 0.093614 13.0552 -0.255679 4.99098 -0.0861259 -2.14893 -0.098509 2.08444 -60.4752 6.48601 -22.7557 1.81668 3.45276 2.11014 -9.24604 -82.9253 10.1248 -28.2777 3.83274 17.044 3.6827 -9.84186 7.34278 52.5218 0.269289 -0.0913717 1.25984 1.10089 0.738608 -1.39702 4.78294 0.206936 1.56704 0.139613 0.943703 -3.97025 0.116385 -1.50578 0.100509 -0.985115 -47.108 2.84407 -15.6427 2.24651 -8.52005 41.4492 2.01131 12.6485 1.55533 7.57982 -52.9895 0.400375 -17.9367 0.358567 -11.3944 63.7564 1.91209 21.0433 0.66605 1.31188 0.643846 6.8405 -128.767 2.49297 -46.8757 0.862695 2.1356 0.836067 -18.2947 1320.7 -48.2757 440.023 -14.4247 -38.2403 -15.9766 146.68 1170.85 41.2544 368.575 13.0052 34.0275 13.6995 108.41 755.568 1909.47 0.260821 -0.0914541 1.22747 1.06837 0.722619 -1.35984 4.64202 0.201218 1.5208 0.135746 0.915844 -3.91709 0.113164 -1.48307 0.0977049 -0.969291 -45.8556 2.76546 -15.227 2.18442 -8.29458 40.2677 1.95568 12.2867 1.51207 7.36293 -51.6877 0.389301 -17.4954 0.348499 -11.1123 61.9202 1.85926 20.4368 0.647652 1.27555 0.626057 6.64303 -126.435 2.42398 -45.9904 0.838824 2.07601 0.812931 -17.9267 1285.2 -46.9406 428.196 -14.0256 -37.1829 -15.5348 142.739 1137.88 40.1139 358.179 12.6456 33.0828 13.3208 105.341 734.057 1852.58 0.00708203 0.0119018 0.0160454 -0.13232 -0.00763616 0.125448 0.128733 -0.0328686 0.044188 0.0148597 0.0229665 0.541772 -0.0754965 0.186661 0.164318 0.101759 -0.593098 0.392263 -0.145895 0.00225223 -0.0183004 -4.70857 0.0368287 -1.6498 -0.596043 -1.02403 0.634026 7.02967 0.141334 3.61185 0.112114 1.71567 -0.287452 0.583682 -0.0976219 0.132798 -0.0982712 0.201962 17.8923 -1.6343 6.09863 -0.531093 3.56865 -0.534615 2.12369 16.8083 -7.46229 4.62241 -2.24733 -0.0172415 -2.41674 0.927132 -125.977 0.442393 -43.4578 0.529017 -10.9036 0.0941292 -15.4786 20.2125 104.301 0.00784662 0.0139381 0.0135306 -0.12679 -0.0114194 0.123258 0.13365 -0.0319578 0.0458006 0.0144888 0.0240453 0.578209 -0.0734354 0.198667 0.159928 0.109265 -0.537277 0.381878 -0.128623 0.0023785 -0.00962197 -4.54625 0.0360091 -1.59349 -0.579676 -0.989293 0.763124 6.84002 0.186299 3.51458 0.138428 1.74304 -0.279486 0.59256 -0.0949166 0.129479 -0.0955487 0.204768 18.5152 -1.58968 6.30317 -0.51659 3.47332 -0.520019 2.18977 15.5932 -7.26474 4.24263 -2.18802 -0.0203537 -2.3528 0.816283 -121.943 0.433591 -42.0729 0.515722 -10.6043 0.0926536 -14.9897 20.3139 105.422 0.11145 0.127622 0.686862 -0.711263 -0.275044 -0.164112 1.92598 -0.00525371 0.709528 -0.0301579 0.436433 5.58966 0.122473 1.99331 0.0321701 1.23071 -27.7993 -0.823053 -8.8708 -0.924304 -4.80439 -26.7361 2.83709 -8.80391 1.81869 -5.30423 20.3046 -0.320279 8.10021 -0.915727 5.33418 24.8284 -0.0328172 8.87527 -0.00124716 -0.239182 -0.0172977 3.38248 181.462 2.67272 63.3301 0.969625 0.739897 0.925608 23.1238 845.591 17.9165 274.754 5.91365 20.3997 5.64875 86.4034 -755.15 50.1378 -249.956 15.7166 31.5025 16.8226 -82.1294 284.126 1309.56 0.111898 0.132991 0.659281 -0.683604 -0.282479 -0.15479 1.90275 -0.00506242 0.699974 -0.029246 0.430461 5.62588 0.119175 2.00189 0.0314225 1.23503 -26.8529 -0.799361 -8.56582 -0.897528 -4.63541 -25.8429 2.75991 -8.50906 1.76959 -5.1265 20.2882 -0.311028 8.05811 -0.88918 5.29633 24.3972 -0.0315183 8.71546 -0.001085 -0.231904 -0.0166821 3.31781 180.535 2.6007 62.9447 0.943465 0.722481 0.900659 22.9411 818.535 17.4018 265.922 5.74339 19.8105 5.48617 83.5965 -731.31 48.7762 -242.055 15.2905 30.6546 16.3658 -79.5269 278.441 1287.14 -0.0215845 -0.0188186 -0.159522 0.293624 -0.0957399 0.0647133 -0.375252 -0.0906334 -0.103013 -0.0678445 -0.00725481 -0.787292 0.0267826 -0.28518 0.253393 -0.0433433 6.79841 0.259454 2.23067 0.190527 1.26825 11.542 1.26702 3.53142 1.37258 1.93937 6.52445 1.36265 2.24474 0.782365 1.74136 -4.89093 -0.794292 -1.44308 -0.287219 -0.598536 -0.274809 -0.343593 -24.6753 0.549619 -8.70738 0.0674517 5.28286 0.0738525 -3.2236 -217.327 -6.07945 -71.7429 -1.71959 -4.71505 -2.00595 -23.4394 340.3 28.5286 108.144 13.4095 29.7008 11.3429 31.7533 -56.6582 -223.164 -0.0210316 -0.0184157 -0.154928 0.285284 -0.0928561 0.0628294 -0.365192 -0.0880971 -0.100279 -0.065947 -0.00714388 -0.767836 0.0260295 -0.27806 0.246294 -0.042651 6.60532 0.252167 2.1673 0.185167 1.23219 11.2165 1.23146 3.43174 1.33409 1.88457 6.33483 1.32449 2.17955 0.760446 1.69119 -4.75786 -0.772065 -1.40398 -0.279182 -0.581796 -0.267119 -0.334414 -24.0384 0.534163 -8.48162 0.0655417 5.13486 0.0717633 -3.13939 -211.184 -5.90876 -69.7145 -1.67129 -4.58249 -1.94963 -22.7765 330.725 27.7282 105.1 13.0334 28.8679 11.0247 30.8587 -55.1054 -217.11 -0.448787 0.429931 -1.52892 -2.13419 -0.819477 1.3214 -7.95313 -0.098342 -2.51362 -0.283566 -1.60149 18.6106 -0.091112 6.27091 0.27132 3.86997 57.7161 -1.63747 20.1321 -2.58925 11.329 -81.1551 -5.97363 -29.2075 -4.35268 -18.0183 57.8485 0.526003 18.3843 0.404533 11.5452 -105.916 -0.918662 -34.1448 -0.261502 -2.70002 -0.254344 -10.6062 601.178 -1.93703 201.972 -0.63592 6.14452 -0.681451 68.233 -1632.04 29.399 -562.527 11.5307 45.8355 10.5049 -199.596 -2316.59 -123.351 -814.432 -45.9922 -90.7196 -44.5343 -299.999 -1254.45 -2189.14 -0.431082 0.430832 -1.49785 -2.06383 -0.817696 1.29079 -7.68613 -0.0955624 -2.42834 -0.275483 -1.54765 18.3707 -0.0885644 6.18925 0.264248 3.81815 56.3311 -1.59162 19.6464 -2.51649 11.0597 -78.6947 -5.80572 -28.3274 -4.2301 -17.476 56.9809 0.512564 18.1209 0.395484 11.3736 -102.569 -0.892724 -33.0603 -0.254086 -2.6232 -0.247137 -10.2657 590.454 -1.88286 198.357 -0.618131 5.98385 -0.662402 67.0056 -1590.88 28.5752 -548.308 11.208 44.5463 10.2108 -194.531 -2248.41 -119.889 -790.53 -44.7028 -88.1687 -43.2854 -291.239 -1216.04 -2106.89 0.530267 -1.34281 -0.801111 2.37976 1.68009 0.984848 9.37369 1.29186 3.33598 1.01539 2.37026 -56.3917 0.665633 -17.5426 0.211473 -10.3318 32.8745 1.14289 10.6922 -0.0866261 5.27097 91.1697 -4.81381 33.7324 -0.601965 20.8356 -111.6 1.11175 -29.072 2.10766 -16.2536 124.434 11.6498 43.4639 4.52578 9.30423 4.3547 15.8294 -1774.04 13.6069 -565.592 4.1731 3.78342 4.18471 -171.244 -1013.76 -25.6408 -332.903 -9.89928 -0.602153 -10.8306 -107.203 2621.16 -63.386 942.968 -4.88083 10.7836 -5.00749 365.347 1468.77 -311.862 0.511599 -1.31504 -0.769673 2.30523 1.64845 0.952356 9.07882 1.2559 3.23174 0.987002 2.29738 -55.0273 0.647082 -17.1227 0.205399 -10.0853 31.7736 1.11004 10.3324 -0.0855726 5.08606 88.4793 -4.68594 32.742 -0.589516 20.224 -109.002 1.07766 -28.432 2.04688 -15.903 120.675 11.3255 42.1551 4.39987 9.04417 4.23351 15.3555 -1729.04 13.2276 -551.309 4.05674 3.67409 4.06801 -166.965 -981.76 -24.906 -322.372 -9.6171 -0.557781 -10.5224 -103.793 2545.4 -61.7353 915.775 -4.78431 10.4039 -4.90668 354.857 1425.32 -318.709 -0.147708 -0.138369 -0.923479 0.422542 0.441412 0.342476 -2.54477 0.055009 -0.787592 -0.0423227 -0.472413 -5.77855 0.00776266 -2.18498 -0.147235 -1.31443 40.408 1.46874 13.6823 0.604654 8.04126 16.1576 -0.936657 5.24026 -0.549952 3.73988 -29.5782 0.588711 -10.6371 -0.386416 -6.64922 -32.8641 0.420536 -10.4701 0.164534 -0.432003 0.164243 -3.15846 -180.741 0.106122 -65.6687 0.122067 -3.12904 0.0576406 -25.5245 -1326.37 -35.516 -447.767 -11.7147 -16.2189 -11.1767 -153.197 463.581 -13.0789 152.352 -7.65495 -7.2072 -5.29615 49.3392 -377.21 -1533.93 -0.144067 -0.135656 -0.896588 0.409741 0.430955 0.332265 -2.478 0.0534588 -0.767038 -0.04117 -0.460095 -5.64144 0.00752481 -2.13209 -0.143162 -1.2826 39.2574 1.42767 13.2928 0.587652 7.81218 15.688 -0.91122 5.0877 -0.535077 3.63164 -28.8163 0.572253 -10.3616 -0.375761 -6.4765 -31.9844 0.408666 -10.1905 0.159893 -0.420197 0.15961 -3.07456 -176.205 0.102714 -64.0061 0.118524 -3.04247 0.0558868 -24.8693 -1288.89 -34.5234 -435.116 -11.3873 -15.7638 -10.8643 -148.87 450.3 -12.7269 147.984 -7.44649 -7.01485 -5.15312 47.9223 -367.013 -1493.01 0.00453626 0.0127384 -0.020957 -0.0143107 0.140117 -0.0562934 0.077524 0.011884 0.0235809 -0.0072795 0.0116814 0.564241 0.0235294 0.178649 -0.0822831 0.0945912 0.94583 -0.421384 0.346661 -0.154984 0.218686 -0.504484 0.696827 -0.185084 1.05871 -0.133825 -9.80097 0.072997 -3.27303 0.013713 -2.00013 0.971489 0.0982852 0.30527 0.0340561 -0.0592861 0.03385 0.0892432 18.3572 0.506014 5.91724 0.167819 -1.75961 0.174561 1.83695 -31.5984 9.29816 -11.2312 2.96401 3.39031 3.10243 -4.20287 -13.5502 12.5158 -4.82599 4.4099 19.0482 4.24326 -1.81377 10.7621 75.4461 0.00502043 0.0139701 -0.0220108 -0.0125858 0.133666 -0.0538331 0.0804219 0.0115578 0.024611 -0.00706573 0.0123715 0.582678 0.0228856 0.185058 -0.0799776 0.0987957 0.95587 -0.409684 0.349156 -0.150581 0.219906 -0.466565 0.67797 -0.171958 1.02988 -0.125278 -9.43993 0.0711183 -3.15244 0.013628 -1.92668 0.98632 0.0955875 0.31074 0.0331212 -0.0575435 0.0329211 0.0914214 18.5811 0.492168 5.9975 0.163227 -1.7103 0.169784 1.86749 -31.5266 9.03998 -11.1884 2.88168 3.29396 3.0163 -4.17613 -12.7432 12.1771 -4.54813 4.29049 18.5296 4.12838 -1.71526 10.8094 75.6881 -0.113044 -0.142562 -0.680369 0.925262 0.738443 -0.257058 -2.06761 -0.00812176 -0.593652 0.0455919 -0.330933 -6.20228 0.00629987 -2.01383 0.17533 -1.13068 25.7067 0.414499 9.28472 0.569732 5.37682 35.2545 -1.23099 11.1641 -0.999818 6.95644 -50.8674 0.0582038 -16.8139 1.07226 -9.89106 -28.1043 -0.100362 -8.53255 -0.0169804 0.367708 -0.0297143 -2.29139 -198.957 0.0802444 -65.1971 0.0694671 3.65495 0.0371413 -21.0022 -730.808 -9.50111 -258.284 -3.41993 -12.5559 -3.58493 -95.8932 1009.86 -17.6918 326.59 -7.36586 -14.855 -6.20558 101.744 -338.798 -1447.36 -0.116066 -0.153068 -0.648671 0.886714 0.741331 -0.257019 -2.06596 -0.00805647 -0.595894 0.0440785 -0.3331 -6.33738 0.00588362 -2.0604 0.170204 -1.16088 24.752 0.401412 8.94564 0.552252 5.17686 34.0329 -1.20135 10.7722 -0.975387 6.7129 -50.2588 0.0564906 -16.6151 1.04147 -9.77744 -27.8286 -0.099025 -8.4651 -0.0169864 0.355258 -0.0293904 -2.28511 -199.962 0.072889 -65.5645 0.0658003 3.54798 0.0343693 -21.1458 -705.985 -9.20763 -249.584 -3.31498 -12.1761 -3.47543 -92.709 977.233 -17.2864 315.975 -7.19215 -14.5054 -6.06308 98.3906 -333.958 -1432.34 -0.0336068 -0.031761 -0.251388 0.541108 -0.137672 0.0486441 -0.589718 -0.0781461 -0.161273 -0.0320003 -0.0397534 -1.33555 -0.00993436 -0.361926 0.128542 -0.0923776 10.2322 0.353435 3.43055 0.256998 1.96278 22.2305 1.40689 7.26526 1.06904 3.79768 8.97885 0.686407 3.39098 0.426096 2.26272 -7.76138 -0.699565 -2.28101 -0.259811 -0.301626 -0.222411 -0.544496 -42.1242 -0.208978 -12.3052 -0.0727453 2.68971 -0.0521226 -2.90428 -312.357 -7.98774 -104.612 -2.73461 -6.04751 -2.9359 -35.2224 684.971 32.6821 226.482 13.5039 25.0993 12.4061 74.5416 -90.8 -363.569 -0.0326496 -0.0308455 -0.244303 0.525837 -0.13381 0.0472781 -0.572988 -0.0759376 -0.156694 -0.0310956 -0.0386167 -1.29744 -0.00965365 -0.351572 0.12491 -0.0896909 9.94346 0.343451 3.33373 0.249739 1.90739 21.6027 1.36714 7.0601 1.03884 3.69045 8.72606 0.667013 3.29547 0.414059 2.19898 -7.5415 -0.679795 -2.21636 -0.252469 -0.293099 -0.216125 -0.529045 -40.926 -0.203073 -11.9548 -0.0706898 2.61372 -0.0506498 -2.82132 -303.538 -7.7621 -101.658 -2.65736 -5.87669 -2.85296 -34.228 665.624 31.7588 220.085 13.1223 24.3902 12.0556 72.4362 -88.2292 -353.267 -0.0855112 -0.120351 -0.441259 0.97495 0.119012 -0.146708 -1.46713 0.0101899 -0.469105 0.0273124 -0.258997 -5.35177 -0.0219502 -1.77005 0.0798878 -0.979576 18.5231 0.59323 6.09733 0.792154 3.25645 33.3056 -2.31842 11.6997 -1.26555 7.51949 -9.02245 1.38359 -1.7672 1.87897 -0.387526 -18.6784 0.0819526 -6.064 0.022599 0.219242 0.0264405 -1.92175 -175.063 -0.490506 -58.088 -0.150011 1.68878 -0.160535 -19.2457 -586.215 -13.153 -193.883 -4.40587 -17.7993 -4.44825 -63.6568 854.949 -36.9408 295.925 -12.963 -18.9689 -12.7323 105.795 -210.82 -1077.03 -0.0886135 -0.130957 -0.415723 0.937535 0.138974 -0.150898 -1.47313 0.00988412 -0.471691 0.0264896 -0.261244 -5.50632 -0.0214375 -1.82211 0.0775362 -1.0133 17.7339 0.576261 5.8362 0.769148 3.11015 32.2147 -2.25743 11.3194 -1.23305 7.27738 -9.6155 1.34561 -1.99912 1.82689 -0.545879 -18.5585 0.0794811 -6.02883 0.0219013 0.212603 0.025635 -1.91298 -176.791 -0.47899 -58.6747 -0.146541 1.63898 -0.156797 -19.4469 -564.253 -12.7777 -186.6 -4.2801 -17.2844 -4.32151 -61.2532 828.555 -35.9712 286.822 -12.6228 -18.4856 -12.3976 102.562 -208.368 -1069.19 +35 -0.316557 0.147101 -1.47752 -1.43708 -0.549373 1.53984 -5.6031 -0.0895777 -1.84352 -0.147282 -1.12579 6.41371 -0.0991799 2.46235 -0.302483 1.63208 55.5044 -2.85705 17.8103 -2.8527 9.93512 -55.3205 -3.37006 -16.5549 -2.28298 -9.6105 39.7732 1.26209 14.7502 0.627637 9.3422 -74.4708 -0.86537 -24.6325 -0.211696 -1.38941 -0.286163 -8.07137 208.421 -2.10942 76.5113 -0.660468 -6.47538 -0.728301 30.2728 -1562.95 48.7999 -508.818 17.813 48.2965 15.4953 -161.475 -1598.09 -69.5968 -498.512 -22.3779 -50.0438 -21.7968 -142.472 -880.08 -2104.6 -0.305577 0.148505 -1.44149 -1.39254 -0.543329 1.49987 -5.42856 -0.0870482 -1.78599 -0.14315 -1.09069 6.35468 -0.0963875 2.43377 -0.294037 1.61075 54.0615 -2.77737 17.3486 -2.77307 9.67907 -53.6997 -3.27622 -16.0663 -2.2189 -9.32607 39.0041 1.22769 14.4532 0.610907 9.15064 -72.2391 -0.840979 -23.8936 -0.205682 -1.35047 -0.278093 -7.82884 205.217 -2.05001 75.2501 -0.641829 -6.29457 -0.707792 29.7215 -1521.49 47.4375 -495.334 17.316 46.9467 15.0624 -157.206 -1552.17 -67.66 -484.142 -21.755 -48.6419 -21.1898 -138.331 -854.226 -2037.24 -0.00118467 -0.00190284 -0.00282703 0.0239047 -0.0051934 -0.0205974 -0.0216746 0.0541894 -0.00747161 0.0777047 -0.00428617 -0.0830524 -0.118266 -0.0335764 -0.128329 -0.0187834 0.110495 -0.575029 0.0397168 -1.05826 0.0200757 0.906524 -1.5161 0.26751 -0.520423 0.154547 0.341312 6.78315 0.145653 2.804 0.0804703 -0.292271 0.482491 -0.0999063 0.165061 0.691867 0.177283 -0.0346418 -2.6501 -2.48589 -1.00783 -0.7457 -2.6975 -0.765329 -0.417431 -3.29323 11.5123 -1.15622 3.62754 21.1972 3.69089 -0.425243 25.8311 -28.6083 7.98665 -9.6072 -9.73323 -9.23182 2.23165 -3.48826 -16.4134 -0.00127472 -0.00213981 -0.00247229 0.0229795 -0.00458575 -0.0201806 -0.022169 0.0526806 -0.00763272 0.0755413 -0.00439095 -0.0868372 -0.114992 -0.034679 -0.124777 -0.0194868 0.101893 -0.559137 0.0367661 -1.02895 0.018388 0.876397 -1.47417 0.258408 -0.506083 0.149219 0.316259 6.59498 0.136405 2.7262 0.0751044 -0.29393 0.469057 -0.100419 0.160466 0.672604 0.172347 -0.0347939 -2.70453 -2.41707 -1.02262 -0.725059 -2.62283 -0.744143 -0.420161 -3.09093 11.1942 -1.0871 3.52731 20.6103 3.58889 -0.401051 25.0199 -27.8173 7.73316 -9.34162 -9.46508 -8.97664 2.15882 -3.47856 -16.4419 0.11194 0.140823 0.723896 -0.953236 -1.28633 0.42265 2.06662 -0.180439 0.688174 -0.147248 0.433288 6.27013 -0.193654 2.03234 -0.189766 1.17623 -25.5193 -1.98623 -8.66828 -1.17598 -4.95426 -36.4817 1.26803 -12.9712 1.42016 -8.1539 93.3706 -2.9953 29.9009 -1.57152 17.0018 28.2969 -1.5942 9.42933 -0.498703 -1.30245 -0.517485 3.14066 205.017 -4.15613 67.1074 -1.34639 -4.05665 -1.38447 21.5584 677.009 39.1002 228.715 15.6015 23.2692 14.2392 78.3137 -1050.08 20.693 -365.977 7.79571 23.1942 7.52363 -132.792 343.451 1494.78 0.116316 0.154641 0.689642 -0.911497 -1.28077 0.418895 2.07768 -0.175205 0.691905 -0.142988 0.435107 6.4801 -0.188248 2.10398 -0.184381 1.22057 -24.5661 -1.92756 -8.34592 -1.14111 -4.76593 -35.184 1.23661 -12.5162 1.38495 -7.87053 91.8886 -2.91046 29.441 -1.52661 16.752 28.1371 -1.54789 9.37638 -0.484186 -1.2647 -0.502426 3.12322 207.645 -4.04009 68.0185 -1.3088 -3.94149 -1.3458 21.8853 653.985 37.9542 220.954 15.1485 22.585 13.8238 75.6675 -1015.62 20.1894 -354.048 7.6042 22.6295 7.33907 -128.517 339.639 1485.4 0.00392886 0.00304025 0.0291037 -0.0452077 0.0197772 -0.0169918 0.06585 -0.030806 0.019141 -0.150913 0.0232787 0.132192 0.0340035 0.0265415 -0.492122 0.0477745 -1.2616 0.168236 -0.412496 0.566473 -0.197097 -1.63839 1.75522 -0.513643 0.722899 -0.336831 -1.35565 -0.0669984 -0.192445 -0.681434 0.0568816 0.825757 -0.257076 0.251929 -0.0879442 -1.25924 -0.0834917 0.067059 4.27627 0.730589 1.04957 0.263289 -10.5692 0.276462 0.0889516 41.0514 -3.61927 13.5246 -1.29394 -12.2496 -1.0728 4.38033 -44.5537 31.7182 -14.3125 11.0676 13.0046 10.5724 -4.31404 9.19886 39.7103 0.00387693 0.00310153 0.0281544 -0.0438384 0.0189995 -0.0164435 0.064505 -0.0299561 0.0187704 -0.146749 0.0227316 0.131664 0.0330661 0.0268499 -0.478546 0.0470827 -1.22362 0.163603 -0.400056 0.550861 -0.191018 -1.59099 1.70683 -0.498729 0.702977 -0.327084 -1.31028 -0.0651439 -0.18446 -0.662627 0.0569337 0.806917 -0.249984 0.246294 -0.0855181 -1.2245 -0.0811884 0.0656485 4.2253 0.710449 1.04297 0.25603 -10.2776 0.26884 0.0939642 39.8501 -3.51961 13.1285 -1.25831 -11.912 -1.04326 4.25178 -43.2847 30.8437 -13.9042 10.7625 12.6463 10.2809 -4.19045 8.97801 38.8325 -0.0963573 -0.0912281 -0.612524 0.406946 -0.280285 0.562324 -1.64866 0.0387987 -0.507312 -0.00365184 -0.270123 -3.99482 -0.0279203 -1.12706 -0.141534 -0.547961 25.4352 0.440699 8.97745 -0.0998004 5.30139 14.6497 -2.15592 5.1733 -1.43893 3.13906 19.6817 -0.347386 6.46546 -0.115689 4.13578 -21.0766 0.327015 -6.67003 0.107303 -0.0455314 0.107994 -1.98485 -129.882 -0.6061 -38.8966 -0.200814 -3.08745 -0.19485 -10.0168 -793.301 -10.4019 -275.339 -3.24242 0.615339 -3.30603 -98.8165 396.285 -36.9315 137.452 -11.2411 -24.5576 -11.3795 49.3928 -239.283 -1060.31 -0.0958635 -0.0941781 -0.590448 0.39121 -0.26364 0.543952 -1.6217 0.0377258 -0.499496 -0.00358913 -0.266395 -4.00279 -0.0271644 -1.13537 -0.137743 -0.556512 24.6275 0.428091 8.6943 -0.0976668 5.13363 14.1652 -2.09798 5.00375 -1.40031 3.03629 18.8246 -0.338909 6.18213 -0.113531 3.95843 -20.6537 0.317971 -6.53891 0.104335 -0.0446008 0.105007 -1.94775 -128.854 -0.58969 -38.6754 -0.19538 -3.00472 -0.189582 -10.0245 -769.246 -10.1058 -267.017 -3.14985 0.611056 -3.21176 -95.8464 383.92 -35.9402 133.181 -10.9404 -23.8995 -11.0748 47.8704 -234.039 -1039.72 5.8162e-05 0.00017924 -0.000959673 -0.00189377 0.0166555 -0.00786286 0.00110861 0.0389779 0.00170157 0.0452341 0.00039438 0.00817145 0.0678481 0.00754537 0.0823034 -0.00591362 0.0361972 -1.15462 -0.0247276 -1.02225 -0.055582 -0.0710042 1.1281 -0.0222218 1.5009 0.0215862 -1.19193 -0.482431 -0.888103 -0.531386 -0.742161 0.0151139 0.346517 0.0168876 0.11113 0.402132 0.119608 0.0130958 0.269128 1.46356 0.193756 0.472068 1.77541 0.495636 0.131915 -1.01773 21.5731 0.347628 6.94213 19.1005 7.20197 0.575908 -2.00291 21.2423 -0.64089 6.9353 28.2616 7.12768 -0.195621 0.181106 1.19626 7.31012e-05 0.000214443 -0.000968068 -0.00180669 0.0161312 -0.00762808 0.00122516 0.0379074 0.00170406 0.0439917 0.000413396 0.0088125 0.0659842 0.00762697 0.0800427 -0.00557715 0.0358523 -1.12288 -0.0238303 -0.99416 -0.0539213 -0.0683933 1.09711 -0.0213907 1.45966 0.0211264 -1.15679 -0.469174 -0.862904 -0.516781 -0.721289 0.0160055 0.337 0.0168613 0.108078 0.391087 0.116323 0.0128833 0.280404 1.42336 0.194664 0.4591 1.72664 0.48202 0.130374 -1.00191 20.9803 0.334004 6.75134 18.5756 7.00404 0.55871 -1.93545 20.6587 -0.619128 6.74478 27.4852 6.93187 -0.188856 0.187748 1.23179 0.109678 0.138921 0.684493 -0.948083 -0.989501 0.325242 1.95923 -0.067759 0.650622 -0.11144 0.388215 6.21308 -0.0985704 2.18179 -0.38624 1.3104 -26.0117 -0.751909 -9.19758 -0.512935 -5.2669 -33.733 0.437169 -10.8557 -0.304452 -6.60575 73.0988 0.284527 23.7834 -0.947942 13.8765 25.9649 -0.574585 8.64197 -0.191742 -0.946212 -0.185943 2.87682 204.049 -2.11556 70.4503 -0.712701 -8.28409 -0.695052 25.1345 744.184 15.8905 258.566 5.64882 10.9665 5.60421 93.3778 -902.485 6.26489 -294.116 1.41003 -7.29207 2.19854 -93.546 305.049 1414.79 0.113788 0.15262 0.650544 -0.907998 -0.992228 0.325382 1.96837 -0.0657741 0.653796 -0.108185 0.39029 6.42318 -0.0957868 2.249 -0.375302 1.35088 -25.0124 -0.72972 -8.84971 -0.497648 -5.06358 -32.5618 0.426643 -10.4757 -0.294613 -6.375 72.2008 0.283165 23.5002 -0.917667 13.7178 25.8082 -0.557709 8.59061 -0.186103 -0.918499 -0.180465 2.86016 206.721 -2.05579 71.2791 -0.692569 -8.04939 -0.675416 25.3687 718.392 15.4252 249.674 5.48395 10.6428 5.44086 90.2125 -873.437 6.11871 -284.611 1.37952 -7.06608 2.14692 -90.4974 301.588 1405.68 0.00596379 0.0151531 -0.0233307 -0.152791 0.874419 -0.416547 0.10678 0.0210271 0.0176451 -0.00358587 -0.00627297 0.680763 0.147869 0.139987 0.0279457 -0.0134693 0.972702 -0.329342 0.4575 0.149497 0.28925 -5.73744 -0.897884 -2.10414 0.0554349 -1.29016 -63.5839 -0.0540459 -21.3197 -0.134235 -13.0301 1.39233 0.180929 0.311436 0.0628754 -0.0296282 0.0567177 -0.0027761 22.2808 3.18646 5.56174 1.11119 0.607272 1.05684 0.58285 -29.8769 6.64197 -12.6974 2.42546 -3.09368 2.73944 -5.89506 -161.996 -17.6374 -57.6703 -6.33061 0.449944 -5.98166 -21.739 16.0234 101.558 0.00684324 0.0173558 -0.0251568 -0.14623 0.845588 -0.403534 0.112765 0.0204538 0.0201627 -0.00346505 -0.00427463 0.718267 0.143779 0.154954 0.0272103 -0.00172993 0.995849 -0.31994 0.461664 0.14562 0.291466 -5.53407 -0.872266 -2.03096 0.0543674 -1.24541 -61.6487 -0.052445 -20.671 -0.130196 -12.6341 1.43033 0.175995 0.328547 0.0611591 -0.0286235 0.0551749 0.00602689 22.8749 3.09833 5.81267 1.08046 0.591282 1.02761 0.702525 -30.0642 6.45232 -12.6868 2.35625 -3.01333 2.66156 -5.84735 -156.661 -17.1346 -55.7886 -6.15042 0.446416 -5.81117 -21.041 16.235 102.875 -0.641628 1.31759 0.357178 -0.598178 -1.37474 -2.15841 -11.156 -0.808342 -4.09626 -0.937497 -2.71475 54.9851 -1.44195 17.6765 -1.22057 10.7197 -15.2724 1.05694 -4.83236 0.868523 -2.54838 -23.5563 -4.74326 -10.603 -3.58883 -7.72982 93.6143 0.386439 29.1596 0.0968993 17.2114 -145.409 -7.22829 -51.884 -2.76563 -8.4163 -2.83494 -19.6797 1721.91 -29.4377 560.858 -9.10751 -24.8804 -9.18523 178.315 488.757 -21.2876 157.537 -6.14153 -17.036 -5.92695 48.8451 -694.945 -100.644 -287.604 -43.0151 -76.1063 -41.1276 -135.893 -1684.49 -718.807 -0.625444 1.2764 0.351555 -0.585465 -1.32923 -2.10044 -10.8591 -0.785771 -3.98676 -0.91133 -2.64192 53.3556 -1.40167 17.1515 -1.18649 10.4015 -14.9381 1.02663 -4.72821 0.843357 -2.49587 -22.976 -4.61297 -10.3332 -3.49023 -7.53007 90.7538 0.375435 28.2628 0.0938418 16.6809 -141.471 -7.02643 -50.4763 -2.68838 -8.18136 -2.75576 -19.1439 1671.81 -28.6155 544.526 -8.85318 -24.1857 -8.92872 173.112 477.059 -20.6764 153.79 -5.96454 -16.541 -5.75611 47.6998 -677.044 -97.8758 -280.082 -41.8297 -74.0124 -39.9941 -132.273 -1638.49 -705.44 -0.0476318 -0.0316111 -0.418716 -0.351103 0.408205 0.471195 -0.842811 0.0239626 -0.269413 -0.155538 -0.160016 -1.3358 -0.0204973 -0.463204 -0.465889 -0.300226 15.7942 0.415019 5.24476 -0.962863 3.51212 -13.3516 -6.79422 -4.62083 -4.78758 -2.64775 -28.5715 -5.02188 -9.55721 -6.29117 -5.75005 -11.2185 0.208236 -3.64348 0.0114835 -1.40134 0.0629988 -1.15296 -42.803 -0.441733 -14.6622 -0.147404 -10.0302 -0.0491177 -5.14466 -446.498 -8.21546 -148.917 -4.36091 17.3347 -3.49773 -49.8379 -381.128 -130.936 -130.481 -43.8713 -92.4408 -42.2985 -45.8655 -132.835 -492.669 -0.0454664 -0.0286872 -0.408933 -0.339576 0.393569 0.459113 -0.811965 0.0233094 -0.259437 -0.151197 -0.154061 -1.25482 -0.019926 -0.435688 -0.452935 -0.283077 15.3912 0.40363 5.1111 -0.936049 3.42203 -12.9477 -6.60588 -4.48145 -4.65481 -2.56748 -27.6639 -4.8828 -9.25362 -6.11683 -5.56735 -10.8412 0.202561 -3.52027 0.0111952 -1.36224 0.0612841 -1.11352 -40.6733 -0.42942 -13.9408 -0.143295 -9.75134 -0.0477269 -4.89667 -434.787 -7.98993 -145.013 -4.24089 16.8518 -3.40157 -48.5324 -369.928 -127.307 -126.652 -42.6551 -89.8774 -41.1259 -44.5228 -128.565 -475.565 0.172861 0.141327 1.24003 -0.249912 -1.52 -0.320405 3.06483 -0.229451 1.096 -0.174325 0.644598 5.94289 -0.0621954 2.23191 -0.315411 1.37248 -51.0176 -2.14044 -16.4544 -1.12214 -9.45158 -9.56765 -1.21784 -3.15428 -0.893881 -2.32011 100.786 -3.95349 34.652 -2.31307 21.7171 40.7255 -1.96312 14.2712 -0.67159 -1.44129 -0.681909 5.24719 187.041 -1.26723 67.6642 -0.457168 -6.54264 -0.473565 26.1624 1574.6 47.3482 514.23 15.6533 26.8023 15.4171 164.131 -275.011 -26.3811 -91.5417 -6.54543 -19.4794 -8.24644 -30.0615 480.945 1813.98 0.168804 0.13914 1.20399 -0.241409 -1.48063 -0.310574 2.98641 -0.223063 1.06782 -0.169448 0.628071 5.81452 -0.0604516 2.1822 -0.306635 1.34175 -49.5696 -2.08093 -15.987 -1.09082 -9.18266 -9.27234 -1.18311 -3.05663 -0.868347 -2.24952 98.0846 -3.84338 33.7225 -2.24856 21.1339 39.6547 -1.90846 13.8952 -0.652887 -1.40093 -0.662916 5.10837 182.62 -1.23169 66.0438 -0.444363 -6.36059 -0.460303 25.5228 1530.27 46.0322 499.747 15.2182 26.0549 14.9886 159.504 -266.812 -25.6312 -88.8091 -6.35704 -18.925 -8.01108 -29.1608 468.131 1766.58 -0.688674 1.82522 0.587832 -5.04204 -5.98012 1.21208 -11.816 -1.37396 -4.27097 -1.18789 -2.88769 76.2959 -1.02576 25.0861 -0.74116 14.9771 -25.4762 -5.45893 -8.46757 -2.12834 -4.95662 -192.73 -2.80452 -65.2966 -3.42409 -42.9501 400.89 -2.1538 130.352 -1.16914 78.5008 -152.386 -12.0708 -53.8293 -4.58831 -10.5376 -4.50511 -20.0141 2387.12 -20.639 788.884 -6.3433 -14.6374 -6.55306 258.51 833.556 121.576 277.93 45.5408 48.4438 42.1462 93.6647 -5528.95 -111.374 -1870.42 -42.1999 -105.025 -42.3171 -641.734 -1747.86 538.912 -0.660524 1.79619 0.548624 -4.88176 -5.84866 1.1914 -11.4098 -1.33535 -4.12607 -1.15436 -2.79151 74.6263 -0.996796 24.5394 -0.720078 14.6512 -24.2672 -5.30322 -8.06414 -2.06574 -4.71689 -186.984 -2.71451 -63.3508 -3.32061 -41.6751 390.905 -2.0924 127.116 -1.13475 76.5518 -147.48 -11.7317 -52.1072 -4.45943 -10.2403 -4.37855 -19.3809 2330.14 -20.0559 770.086 -6.164 -14.2205 -6.36784 252.371 799.416 118.109 266.524 44.2466 47.0219 40.947 89.8177 -5367.79 -108.046 -1815.91 -40.9385 -101.946 -41.0564 -623.035 -1693.5 557.504 -0.100224 -0.0943235 -0.630439 0.390587 -0.262117 0.570752 -1.65994 0.0322489 -0.551761 -0.024778 -0.305946 -4.07409 -0.0324595 -1.3443 -0.180072 -0.701229 27.8773 0.594588 9.36538 -0.0214552 5.51481 14.0847 -2.04021 4.85061 -1.65708 2.92112 18.3577 -0.435164 5.96906 -0.514441 3.67108 -20.5902 0.264818 -6.85305 0.0862581 -0.222807 0.0943027 -2.28123 -131.466 -0.702675 -43.5321 -0.219271 -3.91635 -0.200172 -14.3362 -925.08 -13.932 -310.089 -4.53789 -0.662679 -4.42699 -104.504 381.224 -35.0274 129.994 -10.3763 -28.1101 -11.1862 45.1489 -226.946 -1045.06 -0.0982994 -0.0938974 -0.610831 0.377999 -0.25134 0.553779 -1.62112 0.0313587 -0.538865 -0.0241135 -0.298906 -4.0085 -0.0315713 -1.32282 -0.175164 -0.691258 27.0597 0.578082 9.09082 -0.021047 5.35293 13.6637 -1.98446 4.70596 -1.61189 2.83397 17.727 -0.423357 5.76285 -0.500669 3.54476 -20.08 0.257509 -6.6833 0.083877 -0.216819 0.0916995 -2.22474 -128.846 -0.683446 -42.6668 -0.213274 -3.80959 -0.1947 -14.0526 -898.497 -13.5454 -301.179 -4.41196 -0.640374 -4.30413 -101.503 370.126 -34.0709 126.214 -10.0933 -27.3441 -10.8808 43.8383 -221.165 -1019.46 -0.0195132 -0.0337447 -0.031528 0.338785 -0.0373773 -0.32612 -0.362742 0.0741278 -0.118094 0.0578592 -0.0680387 -1.49041 -3.31914e-05 -0.532547 -0.0022753 -0.332727 1.14967 -0.737759 0.289194 -0.825799 0.0460448 12.9067 -0.829697 4.17958 -0.261647 2.63685 2.40099 1.23671 0.595394 -1.77195 0.223817 -4.95661 0.663873 -1.63146 0.22062 0.514179 0.235535 -0.530107 -48.0404 -0.0137105 -16.7751 0.00681628 -0.0637388 -0.00212894 -6.09527 -32.2872 13.9346 -9.02454 4.34692 15.6012 4.29118 -1.83895 369.691 -13.7241 121.325 -4.83829 -3.44284 -4.53215 39.1466 -59.9075 -289.253 -0.0213116 -0.0383075 -0.0257405 0.324484 -0.0274945 -0.319805 -0.373813 0.0720219 -0.121921 0.0561655 -0.0704601 -1.56581 -0.000124509 -0.556717 -0.00232231 -0.346906 1.0246 -0.718029 0.249678 -0.803682 0.0251417 12.4558 -0.80845 4.03234 -0.255629 2.54446 2.03229 1.20254 0.478068 -1.72351 0.157026 -5.01 0.64501 -1.65037 0.214352 0.499115 0.228847 -0.537148 -49.186 -0.0152883 -17.1365 0.00596237 -0.0643086 -0.00273496 -6.2022 -29.6243 13.562 -8.17686 4.231 15.1834 4.1768 -1.58342 357.679 -13.3769 117.368 -4.71603 -3.37081 -4.41803 37.8587 -59.9699 -290.753 0.101684 0.143498 0.56748 -1.08536 -1.08486 0.636481 1.79564 -0.092164 0.607003 -0.108481 0.371085 6.09951 -0.00856568 2.23273 -0.260714 1.3995 -23.0372 -0.654894 -7.50649 -0.55457 -4.41147 -44.5283 2.28144 -14.5142 0.929037 -9.3392 70.905 2.56764 24.0915 -0.999751 14.8034 23.6825 -0.766117 7.97943 -0.24186 -0.887971 -0.274757 2.70574 193.07 -0.179765 68.6202 -0.0496498 -5.42101 -0.0843226 25.735 702.632 15.1129 230.9 5.22808 13.1214 5.05179 74.6573 -1371.38 39.2979 -452.648 14.5473 12.8039 14.0162 -147.008 277.351 1268.56 0.101335 0.145494 0.545589 -1.04879 -1.06359 0.621315 1.76705 -0.0894409 0.597267 -0.105238 0.365098 6.05439 -0.00832296 2.21218 -0.253227 1.38554 -22.2671 -0.635479 -7.25457 -0.537965 -4.26256 -43.1487 2.21898 -14.063 0.904456 -9.04989 69.2075 2.49539 23.5141 -0.970733 14.4477 23.2077 -0.743427 7.81903 -0.234668 -0.861315 -0.266628 2.65116 190.29 -0.174671 67.5758 -0.0482421 -5.26531 -0.0819343 25.3079 680.354 14.6673 223.566 5.0739 12.7316 4.90285 72.2762 -1330.14 38.2288 -439.014 14.1522 12.4764 13.6352 -142.564 271.22 1242.51 0.0247533 0.0219926 0.188335 -0.385742 0.106141 -0.0524612 0.422902 0.0260244 0.106891 -0.038545 0.0316504 0.982421 0.101235 0.178444 -0.235995 -0.0131705 -7.93718 -0.0921144 -2.71826 0.0753213 -1.60097 -13.195 0.59063 -4.47575 -0.192172 -2.56293 -7.57803 1.32238 -2.87542 0.345072 -1.88729 5.3766 0.220896 1.50628 0.0809296 -0.322175 0.0772331 0.311123 32.1829 2.19001 7.51428 0.764392 -5.09141 0.727873 0.340741 251.527 2.20838 85.4228 0.691953 -1.145 0.552994 29.5337 -338.864 9.01723 -114.559 3.05006 -4.36675 3.33269 -39.2439 60.643 269.694 0.0252319 0.0243375 0.180352 -0.372957 0.0983477 -0.0493078 0.421146 0.0253255 0.107238 -0.037483 0.0327577 1.01933 0.0985092 0.194822 -0.22956 -3.13312e-05 -7.66118 -0.089429 -2.62425 0.0736068 -1.54527 -12.7975 0.575014 -4.34105 -0.186584 -2.48534 -7.19505 1.28665 -2.73816 0.335966 -1.80034 5.31283 0.214963 1.49285 0.0787546 -0.313297 0.075159 0.311877 32.6833 2.13104 7.76892 0.743804 -4.95258 0.708278 0.484779 243.422 2.14453 82.6777 0.671848 -1.12088 0.536694 28.5895 -328.997 8.77954 -111.225 2.96975 -4.2419 3.24456 -38.1028 59.6914 266.914 +36 0.259097 -0.114251 1.18033 1.09535 0.889613 -1.4168 4.58836 -0.0608244 1.62599 -0.0106293 1.09519 -4.97022 0.00436919 -1.50062 -0.0752773 -0.743431 -44.3307 0.560434 -14.3585 1.3411 -7.91448 42.1736 4.11469 13.3539 2.22743 7.82214 -64.2341 -0.841378 -21.3311 -0.859052 -12.8283 60.9941 -0.480954 21.2063 -0.213977 -0.0257372 -0.163462 7.663 -161.394 0.0691759 -50.4498 0.0550688 -1.6701 0.0227861 -14.5423 1248.22 -6.66898 408.865 -3.39844 -20.9835 -1.92119 131.472 1218.39 82.831 394.193 27.1881 47.5334 26.469 123.132 720.875 1746.69 0.250623 -0.114319 1.15055 1.06224 0.870437 -1.37919 4.44999 -0.0591793 1.57719 -0.0103755 1.06259 -4.90263 0.00421618 -1.48243 -0.0732567 -0.736898 -43.1597 0.54448 -13.9798 1.30356 -7.70675 40.9543 4.00064 12.9666 2.16532 7.59494 -62.6551 -0.818416 -20.8072 -0.835691 -12.5134 59.2067 -0.467978 20.5862 -0.208172 -0.0253774 -0.159051 7.43985 -158.442 0.0665663 -49.559 0.0533072 -1.62524 0.0219169 -14.3085 1214.76 -6.47579 397.911 -3.30145 -20.3944 -1.8651 127.954 1183.69 80.5355 382.953 26.4346 46.2093 25.7353 119.611 700.057 1693.01 0.000586422 0.00163788 -0.00275963 -0.000670517 0.0126338 -0.00474619 0.010832 0.0801232 0.00349006 0.0881648 0.00220248 0.0709306 0.0308456 0.0215032 0.0736296 0.0154957 0.112512 -1.39478 0.0358659 -1.20072 0.0273676 -0.0237792 1.59723 -0.0090353 1.63455 -0.0177617 -0.844148 0.0717999 -0.278801 0.0633945 -0.167294 0.146511 0.714445 0.0479048 0.249481 0.786239 0.249306 0.0156959 2.25767 0.648859 0.708142 0.267952 1.54799 0.251189 0.205901 -3.4011 27.9389 -1.10159 9.47684 24.0514 9.16626 -0.34664 -0.661864 30.3645 -0.24257 11.4054 31.0756 10.9957 -0.0954244 1.75125 10.5848 0.000653764 0.00178954 -0.00287106 -0.000473575 0.0119681 -0.00450949 0.0112768 0.077905 0.0036438 0.0857253 0.00229353 0.0731046 0.029994 0.0222903 0.0715922 0.0158988 0.113158 -1.35606 0.0361291 -1.16738 0.0273778 -0.0197286 1.55302 -0.00764038 1.58928 -0.0165604 -0.810134 0.0698439 -0.267526 0.0616608 -0.160523 0.14909 0.694666 0.0488094 0.242575 0.764484 0.242405 0.0160175 2.28207 0.630946 0.717571 0.260549 1.50515 0.244249 0.209922 -3.38226 27.1633 -1.09624 9.21375 23.3837 8.91179 -0.34546 -0.579029 29.524 -0.214084 11.0897 30.215 10.6913 -0.0853414 1.76189 10.6202 0.0897565 0.117785 0.502528 -0.881734 -0.0512812 -0.00239096 1.66125 -0.129202 0.52001 -0.0574543 0.281873 5.26134 -0.105764 1.57573 -0.00334789 0.843725 -17.6856 -2.13944 -6.1006 -1.39441 -3.2042 -33.7454 2.95976 -11.7205 2.1841 -7.14259 4.20006 -0.945551 -0.0553137 -0.603458 -0.908708 22.7651 -1.13758 7.28481 -0.326368 -0.493942 -0.363258 2.22479 172.209 -2.26327 53.5727 -0.707859 -0.0403531 -0.747263 15.3172 468.918 40.6092 160.069 14.5016 26.3886 14.1714 55.8704 -971.32 53.4769 -333.19 17.8742 38.1813 17.911 -117.476 276.422 1221.72 0.0941745 0.130893 0.475415 -0.843139 -0.077177 0.00486259 1.67826 -0.12539 0.526624 -0.0556623 0.286789 5.46994 -0.102765 1.65019 -0.00306522 0.891345 -16.9656 -2.07693 -5.8548 -1.35379 -3.06765 -32.5452 2.88194 -11.3073 2.12778 -6.89142 5.07035 -0.916875 0.275143 -0.585119 -0.686061 22.7099 -1.10394 7.27488 -0.316623 -0.478429 -0.352479 2.22717 175.109 -2.19909 54.6452 -0.687754 -0.0351238 -0.726053 15.745 451.917 39.428 154.295 14.0807 25.623 13.76 53.8752 -939.448 52.0742 -322.303 17.4061 37.2025 17.4414 -113.668 274.018 1217.4 0.00952987 0.00737959 0.0706988 -0.10981 0.0478114 -0.0409412 0.159719 0.0247897 0.0439508 0.0897481 0.0226325 0.32082 0.0570289 0.0837583 0.294954 0.0608764 -3.06474 -0.0323998 -1.09291 -0.348645 -0.682285 -3.97971 -0.796731 -1.40924 -0.517741 -0.776161 -3.27737 1.53586 -1.23544 0.794415 -0.825296 2.00284 0.207356 0.590372 0.0641136 0.751475 0.0693461 0.146036 10.3777 1.22544 2.96257 0.400411 6.34009 0.416203 0.660526 99.7246 0.780359 34.8266 0.270317 7.67319 0.281256 12.6119 -108.223 -14.7136 -37.6957 -6.09251 -9.64048 -4.84595 -13.6565 22.3113 96.3271 0.00940221 0.00752381 0.0683977 -0.106488 0.0459363 -0.0396211 0.156443 0.0241067 0.0431154 0.0872765 0.0222357 0.319441 0.055457 0.083941 0.286829 0.0606968 -2.9726 -0.0314885 -1.06022 -0.339005 -0.661928 -3.86463 -0.774719 -1.36858 -0.503425 -0.753658 -3.16786 1.49352 -1.19496 0.772538 -0.798652 1.95703 0.201643 0.577236 0.0623471 0.730779 0.0674353 0.14306 10.2519 1.19167 2.93441 0.389375 6.16543 0.404732 0.660197 96.8088 0.758452 33.8108 0.262726 7.46103 0.273372 12.2455 -105.142 -14.3071 -36.6236 -5.92423 -9.37392 -4.71207 -13.2688 21.7747 94.1913 -0.157937 -0.144753 -1.08327 0.434596 1.16655 0.207228 -2.69685 0.0308858 -0.843662 0.0447863 -0.499416 -6.30692 0.0515833 -1.96886 0.162755 -1.17538 45.0224 0.232265 15.765 -0.283694 9.47683 15.6457 0.820368 4.98988 0.646927 3.03163 -82.753 2.57699 -27.3135 1.42538 -16.0541 -34.4539 0.25778 -11.0205 0.084486 0.357371 0.0857595 -3.37119 -204.718 1.10638 -65.3833 0.381849 3.45549 0.359828 -19.9546 -1404.62 -7.01548 -484.892 -1.02598 3.31416 -2.06691 -172.364 423.232 16.9283 137.138 4.96798 13.1904 5.31566 43.1184 -391.025 -1715.45 -0.15587 -0.146532 -1.04798 0.417852 1.14396 0.198444 -2.64212 0.0300297 -0.826947 0.0435173 -0.489596 -6.25785 0.0501562 -1.95621 0.158189 -1.168 43.6711 0.225351 15.2935 -0.276546 9.19323 15.1293 0.796541 4.82386 0.628235 2.93089 -80.8155 2.50513 -26.6754 1.38518 -15.6807 -33.6723 0.250633 -10.7728 0.082143 0.347224 0.0833815 -3.29698 -201.774 1.07577 -64.4813 0.371285 3.3585 0.349865 -19.705 -1363.66 -6.81169 -470.776 -0.99406 3.23649 -2.00646 -167.361 410.045 16.44 132.85 4.82338 12.8114 5.16174 41.7591 -381.688 -1677.34 0.00201727 0.00663326 -0.0379744 -0.0711378 0.651673 -0.312837 0.038971 0.0169852 0.0112242 -0.0145973 0.00278817 0.304452 0.0564225 0.0954302 -0.117193 0.044427 1.43302 -0.238803 0.504386 0.212798 0.357498 -2.66584 -0.377229 -0.877554 1.01083 -0.576783 -46.6332 -0.0111303 -15.5383 -0.76916 -9.46684 0.533459 0.151631 0.162416 0.0582508 -0.129142 0.056601 0.0439585 10.048 1.21848 3.22035 0.420454 -2.52531 0.419807 0.994527 -40.2977 4.31306 -13.9597 0.814286 -4.09153 1.03252 -4.97896 -75.1861 -7.32096 -24.8722 -2.55017 18.7362 -2.60589 -8.17284 6.40481 43.6373 0.0026509 0.00812301 -0.0383795 -0.0677232 0.630991 -0.30346 0.0440257 0.0165395 0.0129674 -0.0141758 0.00395543 0.332153 0.0548869 0.104847 -0.113946 0.0504559 1.42071 -0.231942 0.499606 0.207181 0.353239 -2.5651 -0.366627 -0.844255 0.983389 -0.555381 -45.2524 -0.0107774 -15.0781 -0.747887 -9.18671 0.573255 0.147651 0.176191 0.0567128 -0.125412 0.055109 0.0488876 10.5499 1.18532 3.39155 0.409009 -2.45534 0.408378 1.054 -39.6963 4.18895 -13.7458 0.790137 -3.9834 1.00229 -4.8994 -72.6023 -7.11533 -24.0158 -2.47861 18.2277 -2.5328 -7.89034 6.7129 45.2884 -0.100894 -0.130165 -0.591649 0.92583 0.456258 -0.15134 -1.80436 0.0480277 -0.517975 0.027057 -0.27427 -5.83058 0.0641896 -1.62914 -0.00266694 -0.79798 22.4655 0.49711 8.05264 0.352732 4.55175 32.9402 -1.55267 10.4766 -0.522163 6.39727 -33.9931 -2.81064 -11.034 -1.07649 -6.06599 -23.9213 0.402818 -7.24806 0.136878 0.207244 0.130136 -1.94032 -191.582 1.37172 -57.0792 0.475081 -0.138903 0.454788 -14.4543 -642.558 -10.8129 -225.34 -4.39519 -7.7455 -3.89853 -82.4939 881.265 -26.2227 284.986 -8.03625 -7.51396 -8.75897 89.107 -281.09 -1312.29 -0.105132 -0.14383 -0.560454 0.886571 0.472978 -0.156053 -1.81673 0.0465799 -0.524421 0.0260918 -0.279237 -6.04518 0.0623394 -1.70937 -0.00305799 -0.851169 21.567 0.481854 7.73733 0.341808 4.36876 31.7945 -1.51189 10.1082 -0.509577 6.17297 -34.1381 -2.74072 -11.0906 -1.05184 -6.11554 -23.8114 0.390616 -7.23164 0.132733 0.199589 0.126177 -1.94809 -194.465 1.33215 -58.2279 0.461401 -0.145179 0.441675 -14.9637 -619.608 -10.4857 -217.378 -4.26448 -7.5095 -3.78159 -79.6335 852.864 -25.5353 275.753 -7.82605 -7.33827 -8.52944 86.1867 -278.204 -1305.5 0.00797133 0.0146767 0.00835434 -0.124886 0.0136707 0.130452 0.140275 -0.0233426 0.0384308 -0.0565403 0.0197006 0.65447 0.0430573 0.199236 -0.167596 0.128308 -0.31884 0.787739 0.00608395 1.02783 0.176914 -4.69001 0.766744 -1.50912 0.851663 -0.996799 -0.929942 2.59885 0.390475 1.46817 0.717587 1.81904 -0.19917 0.536473 -0.0558209 -0.48319 -0.0701338 0.130596 21.3698 0.930943 6.72133 0.341765 -3.6006 0.289836 1.96446 9.50203 -15.9777 0.896328 -5.76083 -20.847 -5.33345 -1.16228 -132.426 13.8668 -43.1687 4.62241 15.5653 4.58786 -13.7069 20.8774 114.709 0.00858333 0.0163619 0.00614534 -0.119568 0.00974577 0.127927 0.143514 -0.022681 0.0397601 -0.0549467 0.0206058 0.681285 0.0418839 0.208734 -0.162887 0.133795 -0.269835 0.765939 0.0194162 0.999399 0.180184 -4.52462 0.745817 -1.45546 0.82829 -0.962009 -0.774999 2.52644 0.422705 1.42745 0.723595 1.8296 -0.193525 0.542091 -0.0542341 -0.469571 -0.0681464 0.133914 21.7436 0.90557 6.85781 0.33244 -3.49941 0.281955 2.01812 8.42275 -15.5356 0.597245 -5.60139 -20.2702 -5.18587 -1.22298 -128.081 13.4887 -41.7467 4.49637 15.1383 4.46281 -13.2514 20.8205 114.821 0.581276 -1.18968 -0.333337 0.5277 1.37058 1.9002 10.1075 0.554657 3.91934 0.611296 2.7483 -49.6425 1.26765 -15.636 0.898591 -9.26503 14.2566 -2.2174 4.54618 -1.45166 2.23223 20.786 4.12391 9.5496 3.66115 6.81067 -93.3299 -0.367356 -29.6943 -0.285834 -17.2773 131.745 5.00509 48.8163 1.96976 5.55693 2.02294 19.6104 -1554.55 25.8634 -499.603 8.05443 18.2157 8.08954 -154.382 -456.285 46.1027 -147.823 13.9735 29.5622 14.1838 -46.3475 613.265 87.6004 257.602 39.8335 76.8748 37.9205 123.098 1526.23 664.777 0.566797 -1.15204 -0.328418 0.516994 1.32513 1.84948 9.84004 0.539191 3.81483 0.594265 2.67455 -48.1619 1.23226 -15.168 0.873522 -8.98739 13.9514 -2.15459 4.4503 -1.41016 2.18873 20.2839 4.01098 9.3095 3.56054 6.6368 -90.4755 -0.356884 -28.7819 -0.277483 -16.7446 128.192 4.8655 47.4949 1.91481 5.40208 1.9665 19.0767 -1509.13 25.1414 -484.981 7.8296 17.7076 7.86372 -149.847 -445.512 44.7964 -144.353 13.5771 28.7162 13.7817 -45.274 597.665 85.1974 250.925 38.7374 74.7597 36.877 119.838 1484.67 652.979 -0.00748473 -0.00650199 -0.055872 0.107709 -0.0322437 0.0207647 -0.134828 0.0642312 -0.0243908 0.129461 -0.00104771 -0.289809 0.033996 -0.0318205 0.317408 0.0081126 2.09718 -0.205125 0.810666 -0.70351 0.476602 4.09308 -1.95947 1.37386 -1.02806 0.78356 2.23365 1.87116 0.991633 1.14692 0.603434 -1.80533 0.57007 -0.420173 0.197817 1.14745 0.173722 -0.0219008 -9.45074 0.729968 -1.76072 0.260206 6.8134 0.189135 0.329982 -59.1896 3.8121 -21.8933 1.28207 13.1475 1.30707 -8.7763 116.812 -36.8208 39.1783 -12.1242 -19.1772 -12.3911 13.234 -21.4398 -85.9345 -0.00767509 -0.00728266 -0.0534843 0.103879 -0.0297838 0.0197452 -0.134631 0.0624502 -0.0248995 0.125862 -0.00173545 -0.302426 0.0330537 -0.0378316 0.308597 0.00374268 2.0233 -0.199494 0.782905 -0.684138 0.460116 3.96366 -1.90548 1.33043 -0.99979 0.758589 2.11688 1.81933 0.945809 1.11504 0.575651 -1.78679 0.554263 -0.419068 0.192332 1.11556 0.168905 -0.0248361 -9.63259 0.709734 -1.86006 0.252994 6.62426 0.183889 0.271319 -57.2535 3.70746 -21.1872 1.24689 12.7855 1.27119 -8.49942 113.273 -35.8063 37.9914 -11.7902 -18.65 -12.0497 12.8332 -21.1257 -85.1875 0.0980285 0.089238 0.612905 -0.350319 0.306458 -0.581956 1.74376 -0.159356 0.640054 -0.0856858 0.37795 3.78336 0.140589 1.18981 0.139085 0.820501 -25.1841 -1.60992 -8.13836 -0.754392 -4.58981 -13.3977 3.08814 -5.5476 1.77306 -3.38371 -20.2048 1.0322 -5.60904 0.618103 -2.87384 23.1963 -1.37191 8.27409 -0.431788 -0.70031 -0.474655 3.13922 119.396 2.97018 38.3407 0.882625 2.95924 0.927151 11.8467 776.947 34.7571 254.058 11.3459 17.3534 11.4913 81.354 -384.967 54.9674 -149.819 16.5632 30.7195 17.7467 -64.9743 274.085 1066.12 0.0970002 0.090759 0.592009 -0.336964 0.291658 -0.563627 1.7104 -0.154866 0.627346 -0.0831999 0.370548 3.76226 0.136744 1.18482 0.135324 0.81461 -24.4059 -1.56482 -7.88595 -0.732926 -4.44619 -12.9566 3.00492 -5.37019 1.72574 -3.27538 -19.436 1.00502 -5.38362 0.601998 -2.75203 22.6861 -1.33324 8.08937 -0.419595 -0.679915 -0.461262 3.06733 117.843 2.88894 37.8651 0.858508 2.8792 0.901806 11.7151 753.768 33.784 246.466 11.0283 16.861 11.1696 78.914 -372.962 53.4894 -145.214 16.1208 29.9029 17.2712 -63.0174 267.665 1043.15 0.540725 -1.62361 -1.18587 3.25726 6.80804 -0.915689 9.2929 1.09645 3.46374 1.01241 2.4265 -67.7541 1.0699 -22.0235 0.675966 -12.9722 51.8065 2.40775 16.0156 0.307201 9.62275 124.556 3.14718 43.6123 3.01189 29.168 -455.949 0.143889 -149.584 -1.34323 -90.3919 119.913 9.63029 43.2592 3.6497 8.96079 3.63283 16.6409 -2118.68 21.6421 -694.873 6.74293 13.3704 6.96308 -224.063 -1699.61 -57.0108 -540.369 -17.1792 -10.5453 -19.7827 -163.162 3573.69 97.5276 1235.99 43.2901 83.171 40.482 442.23 1375.79 -991.264 0.522147 -1.58698 -1.14389 3.15877 6.63233 -0.895333 9.00392 1.06579 3.35713 0.984054 2.35276 -66.0469 1.03996 -21.4701 0.656977 -12.647 50.1684 2.33925 15.504 0.297325 9.31498 120.94 3.0549 42.3481 2.92486 28.325 -443.722 0.139308 -145.576 -1.30659 -87.9692 116.315 9.36105 41.9673 3.54767 8.70983 3.53126 16.1479 -2063.43 21.0365 -676.776 6.5542 12.9946 6.7682 -218.242 -1648.02 -55.3916 -523.89 -16.6905 -10.2228 -19.2218 -158.135 3471.37 94.7238 1200.63 42.0512 80.795 39.3228 429.593 1335.25 -976.878 -0.163579 -0.146272 -1.12909 0.377229 1.27621 0.242971 -2.70322 0.0481053 -0.917343 0.0559945 -0.564243 -6.27925 0.0772162 -2.1884 0.206599 -1.36551 49.9743 0.51541 16.8932 -0.196026 10.1044 13.6205 0.700658 4.68323 0.550682 3.24288 -89.6842 2.15449 -29.4644 1.54446 -17.5392 -33.5063 0.394803 -11.3073 0.1296 0.433387 0.134785 -3.86123 -202.212 1.64912 -69.4577 0.540751 4.35928 0.559752 -24.5133 -1658.87 -12.7948 -558.363 -3.74983 2.29692 -3.91764 -189.784 368.82 14.3923 125.627 4.43716 11.6863 4.47183 43.6756 -369.172 -1674.86 -0.159002 -0.14206 -1.09817 0.366989 1.24075 0.236381 -2.62816 0.0467801 -0.891877 0.0544533 -0.548582 -6.10235 0.0750894 -2.12681 0.200912 -1.3271 48.6016 0.50122 16.4291 -0.19061 9.82683 13.248 0.681393 4.55512 0.53555 3.1541 -87.2029 2.09514 -28.6491 1.50194 -17.0539 -32.5784 0.383927 -10.9942 0.126029 0.421459 0.131072 -3.75432 -196.557 1.6037 -67.5162 0.525857 4.23927 0.544335 -23.8287 -1613.26 -12.4426 -543.01 -3.64659 2.2333 -3.80979 -184.565 358.709 13.9964 122.183 4.31515 11.365 4.34886 42.4779 -358.962 -1628.45 -0.00307878 -0.00532096 -0.00571786 0.0545569 -0.000132506 -0.0530153 -0.057198 -0.0266072 -0.004656 -0.061399 -0.00179456 -0.234824 0.15925 -0.0697847 -0.0386951 -0.024581 0.209774 0.498101 0.0683106 0.747623 0.0581954 2.07876 1.38283 0.412169 0.737051 0.344227 -0.0146339 -0.464756 0.17031 -0.527672 0.185144 -0.781416 -0.240783 -0.131222 -0.0914469 -0.555099 -0.093651 0.0418145 -7.56716 3.37538 -2.3429 1.15969 -0.8231 1.12674 -0.665073 -5.90384 -9.46842 -1.94596 -3.26909 -14.206 -2.68518 -0.66706 59.5458 26.7833 14.5517 8.48929 14.3431 8.51482 1.22231 -9.44357 -45.5794 -0.00335484 -0.00602289 -0.00480039 0.0522863 0.00123859 -0.0519671 -0.0588764 -0.0258824 -0.00562217 -0.0597198 -0.00240916 -0.246346 0.154841 -0.0738633 -0.0376444 -0.0275116 0.189564 0.48426 0.0615537 0.72689 0.0535566 2.00677 1.34442 0.395867 0.716527 0.331697 -0.060955 -0.451938 0.150023 -0.513183 0.170671 -0.789232 -0.234223 -0.137476 -0.0889515 -0.539918 -0.0910961 0.0373133 -7.74012 3.28194 -2.40559 1.12759 -0.800748 1.09554 -0.689223 -5.46718 -9.20532 -1.79978 -3.17826 -13.812 -2.61046 -0.617017 57.623 26.0394 14.056 8.25331 13.9438 8.27818 1.15648 -9.44801 -45.7866 -0.101054 -0.143767 -0.547846 1.09317 0.944582 -0.609428 -1.78504 0.086184 -0.57156 0.0830503 -0.324423 -6.11343 0.00350184 -1.91392 0.10602 -1.10958 22.2356 0.366718 7.79343 0.118763 4.55801 44.8465 -1.67768 14.7137 -0.473975 9.21815 -61.7631 -1.54022 -21.1001 0.415778 -12.8447 -23.5449 0.713886 -7.65354 0.22995 0.66519 0.242568 -2.42388 -193.537 0.073281 -61.9745 0.0143907 2.16793 0.0481717 -19.0919 -678.138 -9.18573 -234.006 -3.3635 -4.18804 -2.78402 -83.4465 1381.16 -26.8422 457.842 -10.388 -3.41167 -9.84454 149.902 -275.754 -1265.14 -0.100825 -0.146001 -0.526273 1.05613 0.927655 -0.595141 -1.75765 0.083625 -0.563126 0.0805179 -0.319937 -6.07309 0.00340217 -1.90411 0.102899 -1.10485 21.4833 0.355409 7.53178 0.114434 4.40398 43.4529 -1.63237 14.2552 -0.462319 8.93122 -60.3363 -1.49702 -20.6114 0.403229 -12.5469 -23.0819 0.692629 -7.50499 0.223081 0.644765 0.235334 -2.37815 -190.852 0.0711951 -61.1542 0.0139791 2.10404 0.0468047 -18.8646 -656.453 -8.90691 -226.55 -3.26173 -4.04989 -2.69891 -80.806 1339.54 -26.1268 444.028 -10.111 -3.35095 -9.582 145.365 -269.737 -1239.59 0.026045 0.0189542 0.227745 0.178131 -0.243717 -0.24395 0.436483 -0.119996 0.157323 0.0574922 0.103093 0.797257 0.0854913 0.317758 0.317648 0.238425 -9.65617 -2.86426 -3.19597 -0.0411633 -2.02616 6.08899 6.72617 2.5619 5.64076 1.81259 17.5464 -2.59373 6.14209 1.30002 3.57881 5.51385 -1.01194 1.93962 -0.32788 0.488707 -0.3382 0.715454 25.6007 1.84918 9.66173 0.527629 6.86743 0.574947 3.98128 306.619 60.9084 101.781 20.8946 1.41951 20.3279 33.609 156.336 115.724 61.3574 41.1658 97.1198 37.6073 26.4274 61.9924 258.991 0.0245652 0.0164601 0.223512 0.171733 -0.233801 -0.238506 0.41812 -0.116749 0.150875 0.0559224 0.0989762 0.732868 0.0831629 0.294861 0.309014 0.223356 -9.43552 -2.78677 -3.12306 -0.0402677 -1.97954 5.89709 6.54363 2.48344 5.48765 1.75799 16.9513 -2.52351 5.93568 1.26463 3.45771 5.30925 -0.984553 1.86862 -0.319007 0.475364 -0.329048 0.689881 23.9826 1.79882 9.09129 0.513246 6.68075 0.559279 3.77017 299.177 59.2605 99.3129 20.3292 1.3857 19.7779 32.7951 151.639 112.583 59.5399 40.0487 94.4835 36.5867 25.6589 59.8467 248.923 +37 -0.282587 0.125579 -1.29559 -1.22144 -0.779461 1.46118 -5.00386 0.0626503 -1.7982 0.0715165 -1.1066 5.46556 0.0555886 1.63201 0.255563 1.09176 48.6615 -0.718723 15.3386 -1.19341 8.57259 -47.027 -3.52705 -14.1107 -1.41569 -7.88839 56.3095 1.37197 19.3754 1.10092 11.9302 -66.5154 0.491868 -23.3474 0.232447 0.559366 0.182911 -8.5872 177.505 1.22826 55.0944 0.35135 5.56817 0.410891 15.6113 -1370.18 9.26351 -440.882 5.12577 17.8026 2.99593 -136.35 -1358.58 -71.9207 -424.526 -24.1539 -32.428 -23.6417 -121.78 -786.118 -1901.08 -0.273239 0.125884 -1.26311 -1.18436 -0.764241 1.42259 -4.85203 0.0609605 -1.74398 0.0695889 -1.07328 5.39614 0.0540923 1.61415 0.248576 1.07799 47.3799 -0.698317 14.9358 -1.15985 8.34852 -45.6643 -3.42913 -13.6994 -1.37588 -7.65744 54.9822 1.33441 18.9166 1.07095 11.6467 -64.5579 0.478641 -22.6623 0.226149 0.544338 0.177981 -8.33655 174.365 1.19517 54.1608 0.341935 5.41592 0.399831 15.3766 -1333.52 8.99715 -429.1 4.98057 17.2996 2.90965 -132.717 -1319.84 -69.9247 -412.388 -23.4837 -31.5187 -22.9855 -118.275 -763.342 -1842.21 0.00202152 0.00324579 0.00482861 -0.0408231 0.00892565 0.0351551 0.0369916 0.000420923 0.0097817 0.0107291 0.00498776 0.141703 -0.264427 0.0427169 -0.175648 0.0249335 -0.188702 0.283558 -0.055005 -0.0504502 -0.0202107 -1.54809 -0.53867 -0.497511 -0.471668 -0.306369 -0.586609 4.42403 -0.192492 3.02414 -0.122779 0.498839 0.00465217 0.144044 0.0168352 0.0969229 0.0178722 0.0333589 4.52191 -5.55472 1.41351 -1.89396 -3.68899 -1.79416 0.409945 5.62387 -5.66383 1.71754 -2.04701 1.02707 -2.05801 0.469061 -44.112 -10.6161 -14.4124 -4.93781 -9.24523 -4.03935 -4.60493 5.95381 28.0117 0.00217651 0.0036533 0.00422021 -0.0392407 0.00788203 0.0344454 0.0378469 0.000419264 0.0101429 0.0104458 0.00523347 0.148227 -0.257083 0.0450245 -0.170765 0.0263443 -0.17396 0.275789 -0.0503041 -0.048968 -0.0177084 -1.49659 -0.523512 -0.480824 -0.458425 -0.296083 -0.543575 4.30142 -0.178209 2.94033 -0.113992 0.501772 0.00461241 0.145687 0.0163994 0.0943627 0.0174089 0.0343445 4.61616 -5.40046 1.44769 -1.84136 -3.58643 -1.74433 0.423141 5.27735 -5.50865 1.60627 -1.99088 0.996919 -2.00156 0.434763 -42.7259 -10.3175 -13.9577 -4.79938 -8.98575 -3.92585 -4.45844 5.93815 28.0654 -0.0969613 -0.127114 -0.551779 0.927864 0.292886 -0.124644 -1.79401 0.131177 -0.568829 0.0456188 -0.316753 -5.6749 0.134813 -1.81576 -0.0823031 -1.01879 19.4232 2.09596 6.70677 1.29368 3.57544 35.5095 -1.6312 12.174 -1.42951 7.56436 -21.6666 1.68294 -6.28905 0.715359 -2.94194 -24.5818 1.1527 -7.93202 0.337569 0.384298 0.375216 -2.47338 -185.713 2.8886 -60.2793 0.899919 -1.8102 0.961333 -19.032 -515.031 -40.1055 -175.929 -14.9082 -24.77 -14.0672 -61.4065 1022.09 -27.7697 347.544 -10.4755 -23.4832 -9.93649 120.625 -298.465 -1318.51 -0.101605 -0.140971 -0.522497 0.887115 0.313868 -0.128874 -1.81123 0.127293 -0.57539 0.044136 -0.321493 -5.89388 0.131015 -1.8909 -0.0802604 -1.06598 18.6412 2.03438 6.43955 1.25565 3.42575 34.2441 -1.58981 11.7427 -1.39398 7.29823 -22.1209 1.63397 -6.46663 0.693852 -3.07169 -24.5118 1.11848 -7.91605 0.327466 0.371651 0.364057 -2.47286 -188.711 2.8072 -61.3247 0.874525 -1.76519 0.934231 -19.4105 -496.512 -38.9335 -169.636 -14.4747 -24.0458 -13.657 -59.2313 988.499 -27.0719 336.155 -10.2105 -22.9093 -9.6857 116.694 -295.774 -1313.34 -0.10789 -0.0605272 -0.905644 -0.845301 0.774205 1.07393 -1.78591 -0.0952212 -0.598812 0.027171 -0.355617 -2.49549 -0.318703 -0.834524 0.0374019 -0.50356 39.4155 -0.37208 12.3427 -0.047255 7.59682 -30.5813 -0.0014262 -10.2926 -0.895663 -5.67323 -52.9588 2.73184 -18.1162 2.4425 -10.5118 -22.3021 -0.799114 -7.46685 -0.259647 0.203816 -0.259615 -2.50867 -79.2804 -6.84912 -26.4943 -2.23293 0.771281 -2.24224 -8.86976 -1284.25 7.07781 -411.293 2.78822 -0.354641 2.34778 -126.143 -831.128 -2.06881 -279.774 0.721286 -18.1756 -0.869391 -94.2984 -247.926 -990.711 -0.101174 -0.0492344 -0.89039 -0.813865 0.737453 1.04959 -1.70542 -0.0925781 -0.57187 0.0265191 -0.339517 -2.21995 -0.309887 -0.742526 0.036629 -0.44818 38.5395 -0.361328 12.0729 -0.0452727 7.42993 -29.5906 -0.000298789 -9.95917 -0.869931 -5.48638 -50.9689 2.65694 -17.439 2.37604 -10.1144 -21.4262 -0.776933 -7.17386 -0.25244 0.199009 -0.25241 -2.41038 -72.6536 -6.65966 -24.2818 -2.17117 0.755565 -2.18021 -8.1301 -1253.41 6.87196 -401.481 2.70757 -0.359598 2.27951 -123.178 -805.535 -1.99203 -271.158 0.708527 -17.6557 -0.8388 -91.3919 -238.91 -948.975 -0.150539 -0.142344 -0.994563 0.476146 0.829844 0.231488 -2.57299 0.0326732 -0.839987 -0.0192501 -0.493162 -6.21581 0.0556917 -2.22946 -0.0455877 -1.35926 41.319 0.235778 13.778 -0.0604063 8.05422 17.1367 0.340723 5.5265 -0.0173194 3.45453 -58.9513 -0.811869 -20.3545 -0.284543 -12.4955 -32.8819 0.273208 -10.8162 0.0870999 -0.186309 0.0992276 -3.50778 -201.909 1.19507 -70.7223 0.408077 -1.03733 0.397374 -25.8193 -1288.91 -6.90823 -430.587 -1.66952 -1.11806 -2.21399 -144.231 463.522 8.47164 151.296 1.97192 1.34379 2.49033 48.3263 -373.242 -1652.17 -0.149138 -0.145362 -0.960579 0.457279 0.818431 0.221406 -2.52559 0.0317663 -0.824688 -0.0187694 -0.484306 -6.19456 0.0541496 -2.21811 -0.0444554 -1.35191 40.0458 0.228657 13.3532 -0.0595176 7.80489 16.5617 0.329795 5.33982 -0.0179681 3.33861 -57.7354 -0.790927 -19.9301 -0.278024 -12.2336 -32.1769 0.265623 -10.5853 0.0846803 -0.181601 0.096475 -3.43357 -199.588 1.16197 -69.8559 0.396776 -1.01143 0.386364 -25.4696 -1250.63 -6.7051 -417.797 -1.61917 -1.07136 -2.14875 -139.945 448.91 8.21065 146.511 1.90787 1.28661 2.41234 46.7881 -364.679 -1617.62 0.00127403 0.00401998 -0.0221794 -0.0430464 0.383924 -0.182299 0.0245227 -0.0171024 0.00382721 -0.01475 -0.00155934 0.184445 -0.0888938 0.0443333 -0.0883261 0.0144433 0.837228 0.157657 0.310009 -0.041043 0.244161 -1.61317 0.605477 -0.552316 0.0537501 -0.381299 -27.4726 0.822625 -9.09087 0.484126 -5.51859 0.335314 -0.151633 0.0733138 -0.0566207 -0.130731 -0.0526162 -0.0017802 6.08674 -1.91664 1.65998 -0.66853 -1.90366 -0.629099 0.30587 -23.5459 -3.03365 -8.44301 -0.887987 0.699872 -0.889351 -3.21767 -45.4975 11.2737 -15.4518 3.84389 0.829063 3.60896 -5.35185 4.02372 26.8568 0.00165426 0.00491711 -0.0224429 -0.0409838 0.371702 -0.17682 0.0275402 -0.0166198 0.00495834 -0.0143324 -0.000766923 0.201112 -0.0864425 0.0503698 -0.0858828 0.0184152 0.830536 0.153506 0.306962 -0.0397767 0.240805 -1.55228 0.588983 -0.531604 0.0524743 -0.367475 -26.6578 0.800051 -8.82106 0.470907 -5.3549 0.358916 -0.147355 0.0822895 -0.0550272 -0.12703 -0.0511324 0.00196692 6.38832 -1.86379 1.77085 -0.650096 -1.851 -0.61175 0.349771 -23.2037 -2.95367 -8.31327 -0.864658 0.678052 -0.866037 -3.16375 -43.9352 10.9666 -14.923 3.73917 0.810069 3.5107 -5.16988 4.20487 27.8365 -0.0935608 -0.121081 -0.536451 0.885111 0.170991 -0.018137 -1.67416 0.0757892 -0.53675 0.0511965 -0.309042 -5.42896 0.100999 -1.83757 0.0861756 -1.11948 20.3621 0.948333 6.89028 0.677507 3.68381 31.4912 -1.64946 10.4481 -0.62502 6.27092 -13.0548 -2.12089 -3.70963 -0.352158 -1.7533 -22.1993 0.648162 -7.21989 0.206309 0.421567 0.210801 -2.29416 -178.441 2.17075 -60.1148 0.712777 1.79197 0.73724 -20.5126 -582.323 -19.3122 -196.413 -6.7664 -13.8574 -6.59938 -67.2043 842.497 -28.0176 280.17 -9.07007 -9.43055 -9.26313 93.012 -260.881 -1219.51 -0.0977046 -0.134272 -0.507389 0.847551 0.194221 -0.0260905 -1.68749 0.0735952 -0.541827 0.0495868 -0.312546 -5.63879 0.0981557 -1.90693 0.0833964 -1.16082 19.5327 0.920924 6.61055 0.657838 3.52684 30.3954 -1.60601 10.084 -0.60958 6.05218 -13.7224 -2.0694 -3.94984 -0.346939 -1.91075 -22.1135 0.629366 -7.19667 0.200301 0.40819 0.204673 -2.28981 -181.341 2.10962 -61.0681 0.692689 1.73378 0.716506 -20.8201 -561.238 -18.7561 -189.313 -6.57192 -13.4568 -6.40972 -64.7845 815.336 -27.2806 271.131 -8.83154 -9.20174 -9.01961 90.007 -258.344 -1214.03 -0.00435591 -0.00801439 -0.00468438 0.0684145 -0.00659474 -0.0714863 -0.0766445 -0.0368309 -0.0210987 -0.0433864 -0.00474574 -0.357337 -0.110086 -0.105431 -0.160172 -0.0285796 0.179114 0.417403 0.0210285 0.444418 -0.0911001 2.56932 0.203629 0.812851 -0.188895 0.507316 0.444563 -2.19206 0.0893066 0.332124 -0.174317 -0.993866 -0.316182 -0.293973 -0.10463 -0.372658 -0.104161 -0.0745069 -11.6674 -2.37122 -3.59756 -0.787288 -3.44962 -0.777642 -1.00986 -5.34158 -8.48044 -1.001 -2.79088 -9.03142 -2.82239 0.226374 72.5473 4.15794 23.3875 1.09296 -3.29374 1.36457 7.23896 -11.4066 -62.6529 -0.00468842 -0.00893059 -0.0034785 0.065508 -0.00448254 -0.070098 -0.0783981 -0.0358094 -0.0218168 -0.0421853 -0.00540494 -0.371894 -0.10703 -0.110683 -0.155724 -0.0327157 0.152292 0.405667 0.013095 0.431895 -0.0930236 2.47884 0.1977 0.783887 -0.183834 0.489363 0.361966 -2.13096 0.0633513 0.322733 -0.183615 -0.999498 -0.307412 -0.296972 -0.101728 -0.362341 -0.101273 -0.0762167 -11.8696 -2.3054 -3.67349 -0.765442 -3.35382 -0.756062 -1.04071 -4.74952 -8.242 -0.823941 -2.71236 -8.77693 -2.74302 0.270728 70.1692 4.03726 22.6166 1.06091 -3.20579 1.32492 6.99726 -11.3743 -62.7071 0.743797 -1.53856 -0.395081 0.743428 1.2916 2.61506 12.9305 0.771138 4.62909 0.785418 3.26175 -64.2178 1.56535 -20.7235 1.22085 -12.3956 16.8843 -1.6679 5.22969 -2.03002 2.96739 29.2634 5.98108 12.2394 4.54929 8.54591 -87.9554 -1.12917 -26.3507 -0.12092 -15.4139 168.53 6.93779 59.1027 2.60685 7.13834 2.68169 21.7082 -2011.15 31.9012 -656.721 9.98501 24.7839 10.0529 -209.954 -540.249 34.1789 -171.732 9.74968 41.6363 9.6475 -51.8489 863.184 126.766 338.911 59.4848 96.3302 55.1975 150.089 1952.3 795.615 0.724611 -1.49152 -0.388051 0.726329 1.24898 2.54411 12.5827 0.749603 4.50426 0.763503 3.17334 -62.3368 1.52161 -20.1156 1.18675 -12.0319 16.4975 -1.62053 5.11196 -1.9724 2.90166 28.517 5.81592 11.9216 4.42365 8.32198 -85.2722 -1.09738 -25.5388 -0.117217 -14.9375 163.935 6.74403 57.4892 2.53403 6.93913 2.60678 21.1144 -1953.11 31.0099 -637.754 9.70605 24.0916 9.772 -203.881 -526.952 33.2078 -167.535 9.47204 40.4538 9.37286 -50.6019 840.448 123.262 329.911 57.8367 93.667 53.6686 146.057 1898.7 779.563 -0.012156 -0.0105497 -0.0911044 0.175569 -0.0522218 0.0332363 -0.219039 -0.0324341 -0.0653873 -0.0205822 -0.0219595 -0.470614 -0.108038 -0.107313 -0.0176516 -0.0417387 3.41941 0.046934 1.091 -0.0902992 0.590255 6.67158 0.015301 2.35264 0.53106 1.35603 3.61651 -1.0334 1.36041 -1.0569 0.883988 -2.93319 -0.289501 -0.911656 -0.101628 -0.187956 -0.097254 -0.264645 -15.3508 -2.32136 -4.05578 -0.782325 -0.387414 -0.771834 -0.674311 -96.5053 -0.969664 -31.3481 -0.293859 1.52773 -0.352157 -9.90054 190.398 1.0817 66.0154 -0.558406 10.7556 -0.413713 23.7365 -34.8356 -139.62 -0.0124793 -0.011852 -0.0871867 0.1693 -0.0481752 0.0315783 -0.218842 -0.0315444 -0.0655425 -0.0200428 -0.0225416 -0.49184 -0.105053 -0.115781 -0.0172172 -0.0474642 3.2985 0.0455658 1.05197 -0.0879442 0.568446 6.46016 0.0145424 2.27856 0.516099 1.31305 3.42522 -1.00496 1.29226 -1.02794 0.841128 -2.90415 -0.28156 -0.903893 -0.0988401 -0.183023 -0.0945858 -0.263202 -15.6619 -2.25723 -4.18928 -0.760712 -0.377853 -0.750512 -0.737872 -93.34 -0.941524 -30.3142 -0.285269 1.48815 -0.341966 -9.57004 184.619 1.0454 64.0181 -0.54512 10.4529 -0.404409 23.0223 -34.335 -138.463 0.146759 0.13615 0.925549 -0.424534 -0.437904 -0.343651 2.60968 -0.151618 0.743755 0.012429 0.414934 5.76594 -0.0739162 1.63528 0.227428 0.920913 -38.0361 -1.94335 -12.3212 -1.00486 -7.02456 -16.2302 -0.79563 -4.75657 -0.518531 -2.96856 29.1685 4.14581 10.6418 2.69538 6.72805 34.7112 -1.28392 10.4852 -0.414035 0.197558 -0.449387 2.78343 181.897 -1.51374 54.679 -0.514796 4.83391 -0.529729 14.1112 1173.5 42.4497 384.338 13.782 23.4414 13.7702 123.598 -466.298 -20.3899 -143.821 -6.21055 -13.9077 -6.88822 -40.4833 410.12 1603.28 0.145016 0.137875 0.894518 -0.407749 -0.434463 -0.331091 2.55796 -0.147315 0.730065 0.0122398 0.407662 5.72143 -0.0718017 1.62849 0.221255 0.918577 -36.8715 -1.88883 -11.9428 -0.97624 -6.80729 -15.6843 -0.770402 -4.59213 -0.501704 -2.86624 28.6485 4.03291 10.4434 2.62212 6.5998 33.9319 -1.24744 10.256 -0.402245 0.193459 -0.436602 2.72706 179.273 -1.4704 53.9715 -0.500083 4.70267 -0.514595 13.9908 1138.71 41.2595 372.928 13.3956 22.776 13.3841 119.917 -451.535 -19.764 -139.21 -6.01598 -13.4752 -6.67534 -39.1456 400.373 1567.91 0.339096 -1.54628 -2.60861 -0.420245 1.99643 4.37266 5.86809 0.802037 2.44541 0.836502 1.90146 -64.2612 0.777418 -20.8117 0.86822 -12.2347 114.379 -3.83695 34.7394 -2.66701 19.4224 -15.9281 2.02811 -2.33067 2.3661 0.395159 -133.173 -0.0769755 -39.9572 1.60476 -22.9686 75.8944 7.02596 29.5974 2.89491 7.35684 2.89152 12.8982 -2006.69 15.5838 -656.535 4.69004 17.4161 4.82988 -210.673 -3756.99 74.4079 -1181 24.8685 49.8989 21.4957 -345.529 -455.64 34.0712 -95.4902 26.9146 42.0289 24.635 8.96843 871.749 -2199.53 0.336697 -1.48622 -2.55391 -0.392911 1.91352 4.2612 5.76537 0.780012 2.39776 0.813599 1.86094 -62.1181 0.756113 -20.1141 0.84442 -11.823 111.588 -3.72719 33.9041 -2.59015 18.9617 -15.1856 1.98105 -2.1649 2.30668 0.446709 -128.552 -0.0736841 -38.5392 1.56156 -22.1452 74.3039 6.83297 28.9494 2.8153 7.15535 2.81201 12.5991 -1943.45 15.157 -635.797 4.56172 16.939 4.69773 -203.985 -3661.02 72.272 -1151.01 24.1554 48.4526 20.877 -336.885 -437.237 33.3025 -90.9023 26.2339 40.9822 24.0147 9.3781 851.979 -2112.03 0.149563 0.141507 0.966119 -0.454477 -0.673165 -0.28397 2.47538 -0.0386863 0.77203 0.0144089 0.484138 6.10032 -0.0604006 1.87775 0.0590802 1.18792 -42.734 -0.511271 -14.0896 0.0689863 -8.34167 -16.3913 0.144736 -5.19011 0.566976 -3.04875 47.3722 1.35478 16.2367 1.50674 9.94039 30.6979 -0.317194 9.79758 -0.10254 0.14597 -0.11139 2.9769 196.725 -1.28829 62.2392 -0.424365 1.34326 -0.418719 18.5181 1418.23 12.5012 469.488 3.85145 0.217584 3.98283 154.427 -443.68 0.515949 -143.08 0.537658 8.13644 -0.169504 -44.5858 338.314 1559.36 0.14628 0.139786 0.937258 -0.440125 -0.658183 -0.274895 2.4141 -0.0376188 0.753071 0.0140301 0.472192 5.97901 -0.0587305 1.84161 0.0575057 1.16456 -41.507 -0.49706 -13.6849 0.067269 -8.10188 -15.9066 0.141218 -5.03607 0.551825 -2.95807 46.1923 1.31764 15.8312 1.46563 9.69176 29.9094 -0.308441 9.54675 -0.0997106 0.142099 -0.108316 2.90126 192.309 -1.25267 60.8592 -0.41263 1.3074 -0.40714 18.1196 1378.06 12.154 456.186 3.74443 0.207533 3.8722 150.05 -430.86 0.510198 -138.938 0.525708 7.92075 -0.162051 -43.2906 329.467 1519.59 -0.0059544 -0.0166324 0.0256229 0.0508206 -0.32264 0.139384 -0.111803 -0.0180414 -0.0357379 -0.0335964 -0.0142907 -0.729673 -0.198288 -0.231249 -0.250293 -0.115696 -0.992176 0.644017 -0.323504 0.669631 -0.286223 1.92366 0.0823291 0.691282 -0.321604 0.49269 21.9861 0.0449666 7.23728 -0.0846313 4.33846 -1.53258 -0.164252 -0.498524 -0.0465246 -0.305486 -0.0399609 -0.160014 -23.4692 -4.2117 -7.57086 -1.41742 -5.31585 -1.41532 -2.3593 28.4357 -12.1609 9.38471 -4.56771 -12.6428 -4.65852 3.14297 54.9807 1.89082 19.3492 1.78243 -5.9179 1.87204 7.14541 -18.5523 -111.635 -0.00674655 -0.0184221 0.0269286 0.0473912 -0.310114 0.134439 -0.117346 -0.0175683 -0.0376519 -0.0327091 -0.0156559 -0.757229 -0.192854 -0.240776 -0.243432 -0.122065 -1.00301 0.625989 -0.327486 0.650879 -0.286361 1.83182 0.0793829 0.659149 -0.313222 0.471062 21.2556 0.0437091 6.99628 -0.0824845 4.19394 -1.56812 -0.159943 -0.51093 -0.0453147 -0.297415 -0.0389355 -0.164467 -23.833 -4.09628 -7.69932 -1.37858 -5.17013 -1.37654 -2.4068 28.3764 -11.8204 9.37078 -4.44002 -12.2888 -4.52832 3.14006 52.7226 1.82575 18.5656 1.72864 -5.76401 1.81592 6.8632 -18.7426 -112.435 0.061948 0.0889416 0.292526 -0.78585 0.512125 -0.197485 1.09598 -0.0921305 0.307353 -0.0381428 0.116317 3.79155 -0.00737248 0.93144 0.0150619 0.409653 -11.8587 -0.427909 -3.77555 -0.374247 -1.90732 -32.2363 3.40844 -11.8376 1.32435 -7.20134 -33.276 1.11724 -10.7441 0.564097 -6.48401 14.4636 -0.782358 4.3193 -0.247877 -0.295618 -0.256231 1.0922 120.13 -0.154808 33.0952 -0.0472362 0.35494 -0.0530928 6.42415 361.518 9.62601 117.001 3.42543 8.55975 3.19509 36.6349 -992.77 64.5375 -355 22.9325 22.6583 22.3568 -134.663 169.438 780.451 0.0621931 0.0912107 0.279632 -0.758973 0.490239 -0.189677 1.08252 -0.0894333 0.304529 -0.0369239 0.116586 3.78497 -0.00716361 0.938747 0.0147315 0.4183 -11.4294 -0.415099 -3.63739 -0.362933 -1.83426 -31.2295 3.31372 -11.4706 1.28825 -6.97776 -32.0939 1.08592 -10.3588 0.548766 -6.25135 14.2086 -0.759427 4.24868 -0.24059 -0.286027 -0.248702 1.07862 118.85 -0.150422 32.8671 -0.0458978 0.346912 -0.0515882 6.47978 349.387 9.33939 113.054 3.32353 8.30284 3.09991 35.3851 -962.748 62.7466 -344.302 22.2971 22.0452 21.737 -130.629 165.999 766.141 -0.00530666 -0.00468254 -0.0396141 0.0812512 -0.0236966 0.0131077 -0.0906834 -0.0233024 -0.0272999 -0.00592273 -0.00793519 -0.209355 -0.152884 -0.054568 -0.0735632 -0.00313252 1.66924 0.0124575 0.545071 -0.171855 0.297856 2.77918 -1.04461 1.0524 -0.194525 0.697056 1.69225 0.562062 0.508129 0.229804 0.296689 -1.153 -0.196993 -0.359995 -0.0644119 -0.0507048 -0.0622128 -0.104774 -6.86012 -3.30341 -1.95928 -1.08556 -1.59066 -1.08029 -0.43845 -52.895 -0.318152 -17.4014 -0.137496 3.54112 -0.156378 -5.64788 71.3715 -17.6622 26.0075 -5.94695 -3.10574 -6.10276 10.06 -13.0052 -57.7471 -0.0054141 -0.00519851 -0.0379111 0.0785397 -0.0219795 0.0123739 -0.0903472 -0.0226723 -0.0272693 -0.00576606 -0.0081497 -0.217569 -0.148744 -0.0577263 -0.0715784 -0.00584178 1.61069 0.0120785 0.525854 -0.167269 0.287093 2.69513 -1.01639 1.02095 -0.189336 0.676389 1.60757 0.546808 0.481388 0.223523 0.280821 -1.13966 -0.191666 -0.356227 -0.0626704 -0.049363 -0.060531 -0.103943 -6.97424 -3.21397 -2.00636 -1.05617 -1.54774 -1.05104 -0.460073 -51.1799 -0.308655 -16.8358 -0.133474 3.44667 -0.151854 -5.46337 69.2878 -17.185 25.2525 -5.7863 -3.02301 -5.93786 9.77041 -12.804 -57.1722 +38 -0.00638034 -0.0168583 0.0258078 0.13266 -0.765072 0.358782 -0.118345 -0.0390131 -0.0247047 -0.0135292 0.00145908 -0.759081 -0.151639 -0.18656 -0.0475455 -0.0276409 -0.992042 0.592 -0.450686 -0.0084046 -0.32938 5.08657 -0.0998298 1.8495 -1.02575 1.04772 55.0711 -0.255022 18.4759 -0.087335 11.1647 -1.59695 -0.347462 -0.402115 -0.119066 -0.121797 -0.111863 -0.044876 -24.9246 -3.27891 -6.87641 -1.12248 -1.03384 -1.08822 -1.31888 28.1464 -11.0223 11.6491 -3.73953 0.253551 -4.09928 5.34304 146.745 -1.49493 52.0767 -1.06961 -19.2047 -0.841862 19.6178 -19.0145 -117.297 -0.00736294 -0.0192155 0.0275483 0.126481 -0.739245 0.347574 -0.125351 -0.0379658 -0.0274568 -0.0131905 -0.000663527 -0.799088 -0.147482 -0.201756 -0.0462832 -0.0391304 -1.01069 0.575235 -0.453662 -0.00863554 -0.329676 4.89768 -0.0975004 1.78209 -0.997989 1.0089 53.3813 -0.248211 17.909 -0.0852312 10.8223 -1.64395 -0.338133 -0.421462 -0.115867 -0.118743 -0.108864 -0.0538437 -25.5531 -3.18903 -7.12603 -1.09171 -1.00638 -1.05839 -1.42934 28.2335 -10.7101 11.6169 -3.63352 0.255241 -3.98345 5.2929 141.761 -1.46187 50.3241 -1.04277 -18.6853 -0.82143 18.9687 -19.2972 -118.851 -0.105021 -0.141063 -0.611668 1.01731 0.881494 -0.426037 -1.89569 0.151452 -0.684714 0.14405 -0.459448 -6.0585 0.064367 -2.36414 0.244709 -1.54018 24.3961 1.86368 8.19598 0.855346 4.62133 38.5796 -2.2199 11.8972 -1.35761 7.7482 -59.6075 1.57617 -20.1376 1.57376 -12.462 -25.4504 1.30444 -8.97874 0.409998 1.21879 0.436429 -3.28034 -192.324 1.29088 -71.3969 0.549894 5.06821 0.507002 -28.6323 -732.128 -39.7834 -245.475 -13.8447 -19.2641 -13.2963 -82.6708 1099.32 -32.8954 349.644 -9.35541 -18.9132 -9.99879 104.568 -303.092 -1328.68 -0.107302 -0.149394 -0.583027 0.978016 0.876637 -0.420748 -1.8894 0.147005 -0.681287 0.139702 -0.456156 -6.14773 0.0623381 -2.38451 0.237631 -1.5492 23.4855 1.80965 7.89054 0.829581 4.44538 37.299 -2.1637 11.4962 -1.32393 7.48929 -58.613 1.53026 -19.7992 1.5286 -12.2488 -25.1572 1.26606 -8.86845 0.397862 1.18184 0.42353 -3.23639 -192.395 1.24996 -71.2225 0.532928 4.92153 0.491242 -28.4428 -707.135 -38.6331 -237.101 -13.4449 -18.6889 -12.912 -79.8541 1064.83 -32.0851 338.595 -9.13239 -18.4642 -9.75759 101.206 -298.364 -1312.27 -0.00151941 -0.00398128 0.0177656 0.0434358 -0.32966 0.147779 -0.0294443 -0.0499909 -0.00895222 -0.0558844 -0.00424632 -0.182298 -0.104621 -0.0514692 -0.136874 -0.0111329 -0.636557 1.17819 -0.284671 0.868456 -0.175538 1.66101 -1.24011 0.588498 -1.75725 0.291776 23.7611 0.2908 7.32726 0.267304 4.11246 -0.409382 -0.45448 -0.128681 -0.146673 -0.507839 -0.153136 -0.0375782 -6.01329 -2.25805 -1.80423 -0.734922 -2.95442 -0.758029 -0.468217 16.9788 -20.774 6.9483 -6.97863 -15.3241 -7.00102 3.16036 47.7972 -23.6629 16.6186 -8.116 -33.5812 -7.94782 6.00085 -5.00628 -29.5965 -0.00188157 -0.00483196 0.0180685 0.0413963 -0.319061 0.143324 -0.0323051 -0.0486437 -0.00993063 -0.0543727 -0.00487146 -0.198023 -0.101773 -0.0569684 -0.133151 -0.0149812 -0.633142 1.1458 -0.281566 0.844607 -0.173635 1.59927 -1.20644 0.56695 -1.7095 0.280508 23.0549 0.282696 7.10799 0.2599 3.98861 -0.431475 -0.442231 -0.136269 -0.14272 -0.494102 -0.149009 -0.0402606 -6.29582 -2.19658 -1.90396 -0.714915 -2.87405 -0.737393 -0.505151 16.7628 -20.2029 6.84131 -6.78672 -14.9033 -6.80854 3.10179 46.1775 -23.0206 16.0596 -7.89569 -32.6686 -7.73208 5.80171 -5.17165 -30.4947 0.100349 0.100549 0.620767 -0.459034 0.211973 -0.490206 1.68236 -0.0402405 0.506382 -0.012106 0.270199 4.36298 -0.0572064 1.18158 0.0308487 0.568979 -26.8995 0.102692 -9.35346 0.363945 -5.55577 -16.6166 1.18143 -6.17329 0.751423 -3.8409 -14.4623 1.26751 -4.51335 0.92366 -2.78589 21.0986 -0.332162 6.58195 -0.104463 -0.0790822 -0.103152 1.89606 141.043 -1.22282 41.1733 -0.381189 0.721853 -0.382828 9.7998 875.181 -1.55113 300.449 -0.427618 -6.96051 -0.447507 105.698 -451.688 20.3123 -162.577 7.35279 12.574 6.57556 -62.4341 235.046 1083.46 0.0991281 0.101754 0.599628 -0.443015 0.19976 -0.474502 1.64887 -0.0391237 0.496727 -0.0117318 0.265348 4.32811 -0.0556179 1.17751 0.0301049 0.570441 -26.0705 0.100063 -9.06632 0.354188 -5.38493 -16.0974 1.14929 -5.98253 0.731126 -3.72241 -13.8446 1.23274 -4.31549 0.898558 -2.66463 20.6245 -0.322942 6.43642 -0.101563 -0.0765647 -0.100289 1.8558 138.989 -1.18886 40.6504 -0.3706 0.704242 -0.372191 9.73419 849.151 -1.51275 291.53 -0.417379 -6.77464 -0.43662 102.571 -438.127 19.7603 -157.721 7.15296 12.2349 6.39695 -60.5858 229.464 1059.54 0.0016438 0.000577676 0.0120483 -0.00897906 0.0119363 -0.0122587 0.0280952 0.025144 0.0377931 0.0559419 0.00275249 0.0257433 -0.106288 0.0408498 0.022122 -0.0361459 -0.500631 0.0184232 0.0913023 -0.271786 -0.00212734 -0.323583 -1.83697 -0.439299 -0.857719 -0.373615 -0.842789 -2.17592 -0.270142 -0.808691 -0.382698 0.359045 0.213946 0.361578 0.0761583 0.476132 0.0708618 0.282269 0.841737 -2.29237 0.976635 -0.791288 0.477353 -0.759464 0.789146 15.6176 -0.359085 -0.156037 0.138236 5.68408 -0.17723 -3.49632 -8.75625 -33.203 -8.90419 -12.3188 -15.514 -11.7436 -6.92411 4.07552 14.9917 0.00162843 0.000637264 0.0116448 -0.00866944 0.0114848 -0.0118816 0.0275771 0.0244539 0.0368402 0.0544068 0.00272794 0.0266639 -0.10337 0.0402713 0.0215161 -0.0348273 -0.485374 0.0179246 0.0893039 -0.264317 -0.00176132 -0.313561 -1.78653 -0.426859 -0.834162 -0.363129 -0.815271 -2.11618 -0.261263 -0.786478 -0.37131 0.351343 0.208074 0.352371 0.0740681 0.463066 0.0689169 0.274761 0.853726 -2.22944 0.961536 -0.769565 0.464277 -0.738615 0.771394 15.1574 -0.349375 -0.162321 0.134392 5.52788 -0.172414 -3.40391 -8.49531 -32.2912 -8.65289 -11.9805 -15.0879 -11.4211 -6.73174 3.98197 14.6979 -0.21804 -0.0917971 -1.49637 -0.403705 1.05947 0.977688 -3.88274 0.275394 -1.44725 0.201996 -0.921626 -3.99648 0.220555 -1.63358 0.136212 -0.970446 55.8997 3.52353 17.1185 1.68111 9.11248 -15.2353 1.81893 -5.07887 1.76247 -2.68573 -75.9969 0.702682 -25.0949 -0.920764 -15.1939 -51.8016 2.38914 -18.6547 0.791224 1.73807 0.820619 -7.15738 -129.701 4.73985 -49.7552 1.55674 2.90546 1.60795 -20.8745 -1566.69 -71.623 -495.002 -24.0752 -35.8514 -22.4825 -147.336 -430.7 33.0179 -143.681 11.2096 31.4528 11.5208 -47.9685 -614.158 -2125.3 -0.213415 -0.0925888 -1.45238 -0.395506 1.03587 0.949277 -3.7882 0.267785 -1.41155 0.196405 -0.898768 -3.95816 0.214466 -1.61255 0.132416 -0.95815 54.3101 3.42612 16.6302 1.63447 8.85107 -14.8712 1.76848 -4.95753 1.71338 -2.62294 -74.1059 0.683281 -24.4712 -0.895739 -14.8161 -50.4862 2.32312 -18.1783 0.76936 1.68995 0.797946 -6.97288 -127.679 4.60899 -48.9028 1.51375 2.82447 1.56356 -20.473 -1522.64 -69.644 -481.065 -23.4101 -34.8578 -21.8611 -143.174 -419.893 32.1018 -140.076 10.8987 30.5761 11.2013 -46.7653 -598.242 -2072.55 0.00054517 0.000942309 0.000947967 -0.00954175 0.000270944 0.0093649 0.00991446 -0.0433127 0.0124538 -0.0637957 0.0106286 0.0428653 -0.0867313 0.0312672 -0.225769 0.0364202 -0.0346577 0.404879 -0.0798175 0.591996 -0.0752292 -0.339435 0.839758 -0.265032 0.452357 -0.185823 -0.014077 -6.17886 -0.148389 -1.96908 -0.21689 0.132153 -0.380522 0.124495 -0.121789 -0.560461 -0.131415 0.0932824 1.41535 -1.87945 0.839975 -0.59857 -4.89214 -0.650595 0.521922 0.978415 -7.73513 1.63121 -2.70117 -11.3113 -2.35829 1.41832 -9.08061 14.9816 -5.74168 4.86176 8.05991 4.84357 -3.73073 1.55703 8.12296 0.000605071 0.00110092 0.000759894 -0.00913141 -4.79143e-05 0.00920552 0.010302 -0.0421374 0.0123356 -0.0620643 0.0104733 0.0456945 -0.0843797 0.0317521 -0.219646 0.0362345 -0.0306154 0.393925 -0.0766146 0.575967 -0.0725516 -0.327526 0.817014 -0.256944 0.440115 -0.180242 -0.00227544 -6.01134 -0.140558 -1.91567 -0.208721 0.134338 -0.370195 0.123049 -0.118484 -0.545251 -0.127849 0.0914008 1.46348 -1.82849 0.846083 -0.58234 -4.75946 -0.632955 0.51743 0.892601 -7.52587 1.56713 -2.62809 -11.0051 -2.2945 1.37319 -8.78612 14.5758 -5.5699 4.73009 7.84178 4.71239 -3.62421 1.56551 8.21103 0.304069 -0.102032 1.51361 1.3442 0.354283 -1.54678 5.19716 -0.111572 1.74062 0.000690881 1.11675 -4.48777 0.0300255 -1.8453 0.14257 -1.26264 -61.5375 0.0641493 -18.9605 1.033 -10.1342 50.5947 4.88503 17.5064 1.7228 10.5415 -26.0722 0.583756 -9.42586 0.859729 -6.54268 66.7534 -0.923717 22.3759 -0.347146 0.0574592 -0.321505 7.53938 -145.891 0.615943 -56.1829 0.171749 3.02933 0.232492 -23.8621 1874.65 1.38589 595.428 -1.02857 -17.33 0.295068 179.745 1429.66 98.3867 489.169 35.8299 37.7282 33.288 171.607 762.505 2069.51 0.292055 -0.108057 1.47976 1.29893 0.35941 -1.50835 5.02191 -0.108505 1.6819 0.000601324 1.07944 -4.55348 0.0290715 -1.85759 0.138444 -1.26582 -59.991 0.0616299 -18.4889 1.0032 -9.88626 49.0371 4.74683 16.9691 1.67313 10.2178 -25.8913 0.567158 -9.34558 0.834751 -6.4704 64.632 -0.898334 21.6646 -0.33759 0.0552541 -0.31267 7.29961 -145.929 0.596254 -55.9878 0.16608 2.94163 0.225145 -23.6558 1825.81 1.36206 579.981 -0.994604 -16.8265 0.29183 175.126 1387.03 95.6059 474.602 34.8183 36.6455 32.3472 166.51 739.012 1997.77 -0.00212822 -0.00192208 -0.0155308 0.0318022 -0.00972865 0.00550276 -0.0370089 0.0263759 -0.00892815 0.083973 -0.0204879 -0.0804598 -0.34679 -0.0125261 -0.0397587 -0.0127606 0.661828 -0.135334 0.253487 -0.561248 0.208202 1.25007 -3.33478 0.274133 -1.32545 0.184359 0.662855 0.967087 0.0187628 0.739521 0.047305 -0.482403 0.228455 -0.131638 0.0997941 0.728603 0.0939937 -0.0297253 -2.52227 -7.24302 -0.542995 -2.4266 -0.831175 -2.30059 0.0313151 -21.1563 2.83086 -7.75831 0.932231 11.8982 0.824221 -3.06404 36.8564 -65.1574 9.583 -24.3705 -25.759 -23.3313 1.67844 -5.58856 -22.2257 -0.00207579 -0.00188547 -0.0150783 0.0308954 -0.00942809 0.00533872 -0.0360347 0.025637 -0.00869904 0.081621 -0.019927 -0.0785661 -0.337079 -0.0122954 -0.0386457 -0.0124756 0.642919 -0.131547 0.246263 -0.545534 0.202296 1.21475 -3.2414 0.266348 -1.28834 0.179129 0.643334 0.940003 0.0179156 0.718809 0.0457857 -0.469434 0.222055 -0.128133 0.0969986 0.708196 0.0913606 -0.0289544 -2.45914 -7.04019 -0.530298 -2.35864 -0.807906 -2.23616 0.0295974 -20.5559 2.75165 -7.53837 0.906144 11.5651 0.801159 -2.97734 35.818 -63.3329 9.31249 -23.6881 -25.0378 -22.678 1.63068 -5.43675 -21.6304 -0.0803595 -0.120349 -0.381957 1.05779 0.272689 -0.361407 -1.45842 0.0563919 -0.505596 0.0946425 -0.321123 -5.34624 0.0544327 -1.98017 0.314674 -1.31942 14.2568 0.520362 4.94828 0.254843 2.55626 40.1398 -2.57191 12.9505 -1.08463 8.27918 -19.5942 -2.12819 -6.03704 -0.0640109 -3.22518 -19.5756 0.492784 -6.7095 0.155853 0.807344 0.155999 -2.35825 -174.156 1.16336 -62.3461 0.391895 6.66664 0.382456 -23.5854 -401.619 -10.1577 -137.976 -3.4466 -5.52046 -3.52566 -48.9955 1145 -44.2171 374.08 -13.1385 -16.7753 -14.2561 119.555 -232.756 -1109.14 -0.0848092 -0.133148 -0.357248 1.01424 0.291476 -0.358886 -1.47738 0.0547571 -0.51148 0.0917222 -0.324276 -5.54483 0.0528925 -2.04111 0.305427 -1.35254 13.596 0.505261 4.72177 0.246354 2.43008 38.7575 -2.50417 12.5012 -1.0574 7.9948 -19.9756 -2.07073 -6.17897 -0.0649383 -3.32225 -19.5612 0.478487 -6.7005 0.151312 0.782324 0.151466 -2.35248 -176.782 1.13043 -63.1074 0.380803 6.47057 0.371624 -23.7649 -385.491 -9.86341 -132.471 -3.3466 -5.34063 -3.42358 -47.067 1108.15 -43.0588 361.999 -12.797 -16.3641 -13.8835 115.665 -231.002 -1105.83 -0.00955153 -0.0158656 -0.019366 0.178952 -0.0295315 -0.161831 -0.173183 -0.0849144 -0.0611086 -0.0865745 -0.0366003 -0.687595 0.00459028 -0.222704 -0.116273 -0.136391 0.775353 0.829024 0.275026 0.907541 0.154764 6.84321 1.37776 2.27106 0.413221 1.41559 1.901 -8.94723 0.448219 -3.13821 0.216934 -2.31822 -0.755933 -0.80483 -0.248177 -0.772578 -0.26286 -0.286963 -21.8542 0.0918771 -7.15544 -0.000987369 -2.4453 -0.0280979 -2.3027 -23.71 -17.1087 -8.25493 -5.47075 -18.7305 -5.53722 -2.98179 196.625 28.5814 65.7364 10.9687 9.59525 9.3837 22.024 -27.4769 -131.772 -0.0101814 -0.0175431 -0.0167513 0.172059 -0.0253667 -0.158521 -0.176306 -0.0826026 -0.0620778 -0.0842363 -0.0372123 -0.712923 0.00443728 -0.231367 -0.113101 -0.14154 0.711109 0.805793 0.253094 0.882102 0.141731 6.61654 1.33837 2.19556 0.400827 1.36864 1.73743 -8.70015 0.398656 -3.05182 0.188544 -2.32414 -0.73535 -0.80611 -0.241427 -0.751708 -0.255709 -0.287 -22.179 0.0887903 -7.26812 -0.00113478 -2.37859 -0.0274975 -2.34312 -22.1732 -16.6293 -7.73172 -5.31742 -18.2054 -5.38201 -2.80021 190.467 27.7662 63.6742 10.6562 9.31129 9.11528 21.3306 -27.337 -131.601 0.100468 0.094968 0.629886 -0.390147 0.261107 -0.570481 1.73118 -0.0670463 0.487961 -0.0276224 0.283666 3.96758 -0.0455818 1.15108 0.0428621 0.615315 -27.5597 0.085845 -9.82601 0.424169 -5.95343 -14.9199 1.48197 -4.70029 0.555853 -2.91062 -17.4527 -0.083473 -5.63181 0.500541 -3.55172 22.3583 -0.541064 6.71143 -0.20667 -0.191676 -0.185102 1.73034 124.114 -0.911597 37.8188 -0.287849 0.935058 -0.318043 10.1681 904.609 0.421034 316.202 -0.396611 -7.24669 -0.335562 115.306 -428.081 23.8819 -138.035 9.40181 7.57375 8.163 -42.4666 256.633 1046.34 0.0980557 0.0932529 0.611385 -0.378439 0.252351 -0.554051 1.68631 -0.0651648 0.475493 -0.0268334 0.276448 3.87651 -0.0442956 1.12551 0.041689 0.60207 -26.7715 0.083619 -9.54544 0.41251 -5.78343 -14.4885 1.44124 -4.564 0.540736 -2.82622 -16.9172 -0.0810877 -5.45843 0.486692 -3.44286 21.7646 -0.525871 6.53423 -0.200868 -0.186167 -0.1799 1.68545 121.063 -0.88586 36.9009 -0.279721 0.909446 -0.309071 9.93014 878.971 0.405759 307.247 -0.386723 -7.0482 -0.327348 112.045 -415.858 23.2271 -134.088 9.14391 7.36969 7.9394 -41.249 249.736 1018.66 0.0887594 -0.479788 -0.000397134 3.24871 3.59429 -2.50296 1.42004 0.0219555 0.516182 0.16059 0.310425 -20.9197 -0.396203 -6.99729 -0.0951464 -4.48086 -0.318822 5.00509 0.481105 4.01238 0.951195 117.064 4.2109 39.6372 -0.826937 25.7902 -253.447 1.77553 -81.8847 1.48282 -48.694 17.4082 0.182814 6.15877 0.0726455 1.34196 0.0817063 2.29041 -677.152 -8.53661 -226.258 -2.8492 -2.30211 -2.8748 -75.7776 14.3051 -110.741 -8.22724 -36.9628 -88.7646 -35.4282 -11.2115 3167.77 90.9748 1067.94 36.7559 0.0453208 30.9232 363.499 190.739 -795.538 0.0751172 -0.495661 0.029598 3.13474 3.54287 -2.45072 1.28839 0.021328 0.471086 0.155923 0.283271 -20.968 -0.385369 -7.01279 -0.0932353 -4.48259 -0.973568 4.86553 0.246428 3.89939 0.791818 113.398 4.08863 38.3977 -0.810423 24.9903 -248.138 1.72418 -80.1879 1.43658 -47.6897 16.164 0.177591 5.73394 0.070582 1.30298 0.0793872 2.14207 -671.908 -8.30317 -224.497 -2.77129 -2.25393 -2.79618 -75.1815 28.5945 -107.653 -3.10066 -35.9322 -86.2649 -34.4401 -9.26567 3072.53 88.3554 1035.85 35.705 -0.0690875 30.034 352.592 179.165 -816.276 -0.158483 -0.133686 -1.04952 0.329399 0.688969 0.401175 -2.87753 0.0843852 -0.988392 0.129533 -0.589426 -5.77122 0.243531 -2.13178 0.265634 -1.413 39.7656 1.52646 13.0932 0.743522 7.11584 12.5139 2.03096 4.74844 1.31324 2.98882 -47.3448 0.536084 -16.2543 -0.230995 -10.1359 -39.0192 0.723792 -13.3064 0.224344 1.1083 0.234007 -4.63016 -184.665 5.11561 -65.9811 1.64967 5.575 1.72049 -24.9165 -1131.55 -31.5096 -375.802 -11.3386 -16.8146 -10.9936 -123.229 358.104 40.8986 130.828 15.4511 26.6161 14.3953 51.6993 -469.813 -1772.14 -0.158093 -0.139361 -1.01218 0.311868 0.685045 0.385531 -2.83406 0.0819537 -0.973197 0.125793 -0.580489 -5.81058 0.236654 -2.1392 0.258117 -1.41383 38.5092 1.48327 12.6782 0.721866 6.88602 12.0072 1.97211 4.56304 1.27495 2.87289 -46.5539 0.521222 -15.9777 -0.225406 -9.95955 -38.2667 0.702891 -13.0482 0.217846 1.07623 0.227228 -4.53933 -183.782 4.97112 -65.5654 1.60301 5.41719 1.67188 -24.6979 -1097.3 -30.6199 -364.412 -11.0189 -16.329 -10.6834 -119.479 345.137 39.7164 126.178 15.0056 25.8425 13.9795 49.9186 -459.773 -1739.41 -0.058351 -0.0435432 -0.510657 -0.342941 0.609565 0.492452 -1.01943 -0.267189 -0.294558 -0.00681291 -0.183625 -1.80513 -0.0618757 -0.655609 0.238359 -0.452803 20.8093 -1.3649 6.72066 -0.0618232 4.19901 -14.0641 6.39688 -5.52428 2.20367 -3.19063 -39.6904 2.59634 -13.9991 2.91277 -8.78182 -13.3971 -2.36829 -4.07488 -0.748309 -0.0956557 -0.776086 -1.09601 -56.6627 -1.30123 -20.0404 -0.410224 4.99454 -0.49769 -7.39959 -635.486 26.1585 -207.62 9.34901 -0.405969 8.72416 -66.269 -433.088 129.012 -162.257 49.1539 43.2838 43.4566 -67.4478 -156.617 -587.732 -0.0556796 -0.0398621 -0.498599 -0.330857 0.588541 0.479679 -0.981649 -0.259591 -0.283231 -0.00654811 -0.176615 -1.70259 -0.0601271 -0.619853 0.231672 -0.429646 20.2696 -1.32596 6.54689 -0.0596975 4.09019 -13.6175 6.21694 -5.35155 2.14208 -3.09018 -38.445 2.5231 -13.5617 2.83078 -8.50834 -12.9399 -2.30095 -3.93339 -0.72702 -0.0923185 -0.754009 -1.05618 -53.978 -1.26446 -19.1118 -0.398631 4.85444 -0.483625 -7.06898 -618.512 25.4118 -202.082 9.08223 -0.402209 8.47514 -64.5065 -419.841 125.384 -157.331 47.7714 42.0746 42.2347 -65.4247 -151.501 -567.157 0.227075 0.00656799 1.2544 0.739073 0.356463 -1.32158 3.82567 -0.0203972 1.19242 0.0382773 0.744996 0.226784 -0.0414362 -0.266085 0.114513 -0.28742 -53.1255 1.36071 -17.7565 1.59613 -9.94148 25.2842 2.47918 8.4994 1.10239 4.89172 -25.9116 -0.679247 -9.0198 -0.306856 -6.03402 48.4134 -0.161761 15.4546 -0.0631597 0.35226 -0.0566006 4.68029 6.73323 -0.89465 -5.13592 -0.266385 2.47499 -0.275909 -6.73931 1686.3 -27.0369 563.425 -9.5391 -30.7487 -9.00246 188.77 649.356 44.5754 218.207 17.2459 20.9436 14.7412 73.841 544.798 1797.53 0.218887 0.00118495 1.2255 0.714917 0.355506 -1.28883 3.70482 -0.0198556 1.15437 0.037209 0.721329 0.108192 -0.0403442 -0.296419 0.11134 -0.302255 -51.7937 1.3235 -17.3113 1.5523 -9.69387 24.5283 2.4113 8.24533 1.07185 4.74476 -25.5238 -0.661024 -8.8804 -0.298975 -5.93389 46.9564 -0.157472 14.9873 -0.0614801 0.342453 -0.0551002 4.5372 4.12158 -0.871073 -5.80783 -0.259389 2.40641 -0.268662 -6.82796 1642.88 -26.2972 548.918 -9.27821 -29.9032 -8.75617 183.909 630.548 43.3557 211.887 16.7744 20.3645 14.3379 71.7025 528.81 1740.8 +39 -0.0125735 -0.0230551 -0.0133939 0.197897 -0.0186793 -0.206995 -0.229635 0.035472 -0.0726696 0.0816262 -0.0383769 -1.03549 -0.0300677 -0.329605 0.24791 -0.172403 0.472805 -0.823731 0.145036 -1.14424 0.00595714 7.59306 -0.873887 2.43877 -0.787493 1.45521 1.23622 -0.892719 0.0272232 -0.90434 -0.176334 -3.08353 0.311487 -0.994466 0.0950669 0.720165 0.102145 -0.308305 -33.9733 -0.654782 -10.9935 -0.238486 5.34459 -0.222832 -3.44164 -13.0292 15.4211 -4.11366 5.77205 21.4328 5.19604 -1.25176 219.106 -16.195 71.5501 -5.15364 -14.3407 -5.25661 22.7505 -36.6265 -191.621 -0.0137129 -0.0260395 -0.00987785 0.189205 -0.0121205 -0.202956 -0.236475 0.0344551 -0.0750689 0.0793288 -0.0399889 -1.0851 -0.0292743 -0.346607 0.241003 -0.183361 0.400706 -0.801541 0.121258 -1.11325 -0.00624923 7.32127 -0.850313 2.35047 -0.766466 1.40235 0.984261 -0.868373 -0.0464968 -0.879773 -0.215393 -3.11526 0.302554 -1.00607 0.0923299 0.699893 0.0992129 -0.312888 -34.7244 -0.637497 -11.2537 -0.232175 5.19569 -0.216951 -3.53504 -11.5614 15.0057 -3.629 5.61632 20.8524 5.05607 -1.09236 211.86 -15.7585 69.171 -5.01484 -13.9586 -5.11512 21.9846 -36.6514 -192.478 0.105933 0.141714 0.625264 -1.01643 -0.968875 0.448227 1.91165 -0.150945 0.606798 -0.079342 0.3562 6.08422 -0.0721542 1.94763 0.00438219 1.04453 -24.9425 -1.37686 -8.46439 -0.747535 -4.72145 -38.5475 3.07415 -11.9898 1.82324 -7.77679 65.479 2.27762 22.1992 1.31608 13.5155 25.6625 -1.29955 8.30771 -0.437532 -0.641476 -0.431679 2.59287 193.117 -1.45427 62.7296 -0.595015 0.166014 -0.513483 19.8929 748.568 30.083 252.687 11.4257 17.1516 10.3025 86.2682 -1098.42 49.1457 -351.305 13.7179 27.7723 15.0873 -106.624 305.605 1337.64 0.108123 0.149872 0.596394 -0.977299 -0.961347 0.442241 1.90434 -0.146515 0.605337 -0.076793 0.355653 6.16949 -0.0699124 1.97847 0.00454836 1.06665 -24.0197 -1.33636 -8.15248 -0.724786 -4.54332 -37.2704 2.99419 -11.5871 1.7766 -7.51763 64.3133 2.21662 21.8008 1.28107 13.2714 25.3582 -1.26134 8.21428 -0.424643 -0.620579 -0.418922 2.56739 193.099 -1.40888 62.7729 -0.576819 0.167455 -0.497565 19.9381 723.178 29.2023 244.133 11.0933 16.6355 10.0015 83.3584 -1064 47.8834 -340.227 13.3734 27.0766 14.7045 -103.211 300.761 1320.73 -0.00394578 -0.0116725 0.0610795 0.128177 -1.08879 0.512624 -0.0771626 -0.013172 -0.0218803 -0.000162853 -0.0043648 -0.5349 -0.0467211 -0.153535 0.0402312 -0.0560465 -2.18524 0.258309 -0.729567 0.158355 -0.534751 4.90137 0.434344 1.56201 -0.476791 0.923633 78.4874 -0.139273 25.9477 0.103045 15.5157 -1.07581 -0.121303 -0.32387 -0.0413976 -0.00282832 -0.0379587 -0.0846103 -17.6486 -1.01004 -5.34968 -0.333313 0.864738 -0.327065 -1.42817 58.2578 -4.23638 19.4552 -1.3687 -2.59386 -1.54347 6.50744 141.04 8.83954 45.684 2.48011 -8.61226 2.84837 14.3236 -13.1735 -82.5768 -0.00503798 -0.0142058 0.0617544 0.122139 -1.05432 0.49738 -0.0859496 -0.0128626 -0.024918 -0.000197587 -0.00644852 -0.581836 -0.0454659 -0.169868 0.0391 -0.0668602 -2.16709 0.250539 -0.72352 0.153585 -0.52874 4.71882 0.421979 1.50307 -0.464354 0.888599 76.1737 -0.135976 25.1822 0.0999061 15.0577 -1.14534 -0.118448 -0.348029 -0.0404148 -0.00310682 -0.0370744 -0.0933238 -18.4947 -0.982904 -5.64652 -0.324356 0.840421 -0.318283 -1.53697 57.4031 -4.108 19.1699 -1.32695 -2.51512 -1.49703 6.41211 136.254 8.58847 44.1238 2.40902 -8.38827 2.7673 13.8276 -13.7117 -85.3946 0.160363 0.147658 1.1354 -0.422813 -1.51114 -0.151703 2.68005 -0.0306089 0.894365 -0.0278352 0.515522 6.35691 -0.130809 2.20247 -0.08668 1.263 -49.2672 0.546996 -16.5892 0.641715 -9.85343 -15.3243 -0.94867 -4.78474 -0.240501 -3.41084 103.927 1.29189 34.6381 1.03313 21.0698 33.5756 -0.249479 11.2057 -0.0749836 -0.197481 -0.0856112 3.74415 204.967 -2.80115 70.1416 -0.906142 -1.77632 -0.966342 24.6079 1603.64 -10.6283 538.764 -4.08284 -12.2065 -3.38345 181.958 -416.732 -18.228 -133.518 -5.98214 -5.33216 -6.02664 -40.8511 373.85 1680.73 0.156419 0.144817 1.10284 -0.410113 -1.47144 -0.146843 2.61013 -0.0297626 0.871033 -0.0270551 0.502109 6.20804 -0.127198 2.15056 -0.0842564 1.23348 -47.8814 0.531973 -16.1226 0.624104 -9.57623 -14.8829 -0.922367 -4.64644 -0.233736 -3.31289 101.128 1.25632 33.7056 1.00475 20.5025 32.683 -0.242581 10.9078 -0.0729097 -0.191931 -0.0832444 3.64461 199.882 -2.72382 68.3968 -0.881128 -1.72662 -0.939666 23.9926 1558.83 -10.3366 523.709 -3.97072 -11.8717 -3.29059 176.874 -404.897 -17.7228 -129.72 -5.81625 -5.18271 -5.85958 -39.6853 363.819 1636.22 0.00521679 0.00188722 0.0380035 -0.0283123 0.0375715 -0.0386546 0.0889606 -0.037922 0.0400405 -0.0908735 0.0198693 0.0827202 -0.0433033 0.0412639 -0.222531 0.00595214 -1.58032 0.0265433 -0.313244 0.321383 -0.165334 -1.02121 1.49126 -0.459171 0.80468 -0.401049 -2.65627 -0.314217 -0.572318 -0.278576 -0.462211 1.13602 -0.322431 0.467239 -0.107759 -0.772263 -0.10763 0.21311 2.69031 -0.933876 1.19234 -0.317574 -4.79877 -0.315795 0.59204 49.3121 -0.47566 12.0266 -0.255863 -6.59639 -0.245401 1.18179 -27.6423 26.78 -11.3664 9.94211 14.4263 9.47397 -5.10918 12.8901 47.463 0.00512098 0.00195558 0.0368444 -0.0274345 0.0363429 -0.0375288 0.0869218 -0.0368809 0.039076 -0.0883781 0.0194051 0.0830413 -0.0421144 0.040996 -0.21642 0.00630858 -1.53453 0.0258259 -0.303836 0.312575 -0.160305 -0.991358 1.45035 -0.445959 0.78261 -0.389674 -2.57637 -0.305568 -0.554275 -0.270907 -0.448117 1.10827 -0.313579 0.455559 -0.104801 -0.751057 -0.104675 0.207643 2.67236 -0.908235 1.17826 -0.308854 -4.667 -0.307125 0.582017 47.9083 -0.462837 11.6797 -0.248918 -6.4156 -0.238742 1.14367 -26.8507 26.0454 -11.0435 9.66936 14.0306 9.21407 -4.96526 12.5655 46.3477 -0.161382 -0.0842646 -1.00344 -0.0767755 -0.127871 0.905279 -2.88128 0.185753 -0.954785 0.0868903 -0.59345 -3.70609 0.102142 -1.10362 0.0355261 -0.704991 37.4506 3.4559 11.6115 1.66508 6.10388 -2.94615 -0.289997 -1.23109 0.405092 -0.990442 8.96498 0.621127 3.09793 -0.0566363 1.60689 -38.4737 1.60737 -12.7948 0.495678 0.729569 0.532585 -4.26132 -120.678 2.18672 -37.4027 0.701631 0.735682 0.708296 -10.6736 -1049.29 -68.4491 -334.19 -22.4618 -34.0851 -22.0125 -101.535 -83.7453 -5.70627 -32.6268 -2.02755 7.28723 -1.98147 -14.1288 -456.339 -1639.11 -0.159616 -0.0884247 -0.970262 -0.0803202 -0.113605 0.877382 -2.82583 0.180568 -0.936496 0.0844238 -0.581961 -3.74394 0.0992789 -1.11992 0.0344449 -0.713697 36.3168 3.35979 11.2573 1.61844 5.91462 -2.9717 -0.282949 -1.23284 0.392669 -0.984737 8.33351 0.603878 2.88415 -0.0556173 1.48525 -37.6274 1.56249 -12.5138 0.481816 0.70882 0.517706 -4.168 -120.375 2.12541 -37.3807 0.681936 0.713202 0.688425 -10.7165 -1018.5 -66.5467 -324.351 -21.8378 -33.1319 -21.4004 -98.5235 -83.4502 -5.56682 -32.4004 -1.97759 7.06267 -1.9328 -13.965 -445.675 -1605.11 0.0064959 0.0182006 -0.0287034 -0.0533902 0.353379 -0.15335 0.118894 -0.0399448 0.0330177 -0.0502803 0.0126349 0.817589 -0.113654 0.227128 -0.175294 0.0979014 1.11936 0.893732 0.335559 0.820049 0.261262 -1.88747 -0.0832291 -0.62781 -0.0300747 -0.391804 -25.8274 0.278653 -8.62376 0.0896783 -5.20766 1.588 -0.349735 0.471745 -0.121574 -0.439803 -0.112707 0.118623 26.8888 -2.46033 7.98347 -0.852031 -3.78749 -0.786854 1.99568 -32.2991 -17.1461 -10.0677 -5.92254 -15.7222 -5.752 -2.91643 -50.3878 -1.57212 -16.7845 -0.471903 -0.640213 -0.580245 -5.56843 18.7285 121.198 0.00738019 0.0203221 -0.0302313 -0.0497885 0.339379 -0.147854 0.12499 -0.03884 0.0352381 -0.0488825 0.0141782 0.852099 -0.110557 0.23989 -0.170473 0.106626 1.13308 0.869783 0.34123 0.798033 0.263252 -1.79783 -0.0807758 -0.59794 -0.0290218 -0.37344 -24.9653 0.272052 -8.33597 0.0879345 -5.03399 1.62685 -0.340062 0.486336 -0.118213 -0.427575 -0.109587 0.124586 27.3882 -2.39329 8.17707 -0.828818 -3.68332 -0.76541 2.07865 -32.2658 -16.6866 -10.077 -5.7638 -15.3001 -5.59784 -2.93243 -48.335 -1.52598 -16.1 -0.45796 -0.618615 -0.563328 -5.34064 18.9406 122.289 -0.232607 0.0712697 -1.12254 -0.927927 -0.829853 1.38785 -3.97839 0.158639 -1.47982 0.078658 -0.961012 3.1243 0.028906 0.796182 0.0833131 0.455415 45.625 1.16279 14.094 -0.154977 7.63059 -34.934 -4.10621 -12.1767 -1.39859 -7.49711 60.5847 0.49106 20.1708 0.73533 12.4784 -51.1108 1.33476 -18.3957 0.445285 0.634719 0.459831 -7.03776 101.457 0.642902 28.5659 0.155486 1.81937 0.234626 6.06134 -1389.77 -25.5965 -442.155 -8.63043 0.448409 -8.59006 -133.759 -987.205 -81.7537 -339.458 -28.9338 -29.9909 -27.115 -120.202 -583.89 -1608.29 -0.224031 0.0745234 -1.09617 -0.897455 -0.815574 1.35192 -3.84953 0.15424 -1.43253 0.0765056 -0.930567 3.14994 0.0281687 0.81165 0.0810772 0.465399 44.4528 1.13079 13.7347 -0.150071 7.43829 -33.8731 -3.99053 -11.8081 -1.35862 -7.27051 59.2177 0.47755 19.7161 0.71541 12.1954 -49.5318 1.29776 -17.8311 0.432939 0.617372 0.447084 -6.82404 101.054 0.626453 28.5799 0.151669 1.77051 0.228591 6.16366 -1353.04 -24.8914 -430.508 -8.39283 0.424046 -8.35342 -130.261 -958.039 -79.4518 -329.445 -28.1195 -29.1364 -26.3514 -116.666 -566.289 -1555.15 0.0380246 0.0277485 0.331612 0.253418 -0.362821 -0.348622 0.655912 0.308297 0.175263 0.025361 0.102176 1.13145 -0.383457 0.440938 -0.328566 0.264551 -14.1639 3.71447 -4.92966 0.517963 -3.10108 9.93822 -9.60459 4.13971 -5.27027 2.3502 24.6654 0.020488 8.57019 -1.3473 4.9271 8.52657 2.6903 2.4732 0.857011 0.23618 0.896408 0.576418 35.1552 -7.99419 13.0606 -2.34691 -6.84922 -2.50937 5.21762 453.12 -78.0187 155.598 -26.5475 -9.67307 -26.5932 54.8773 292.785 -185.679 114.641 -72.3452 -101.257 -61.7541 50.747 98.645 369.36 0.0358798 0.0243754 0.324974 0.243877 -0.348423 -0.340357 0.628161 0.299623 0.167202 0.0245981 0.0973857 1.04555 -0.372782 0.410472 -0.319422 0.246236 -13.8237 3.61001 -4.81047 0.502948 -3.02565 9.61187 -9.33715 4.00738 -5.12383 2.27427 23.8302 0.0198039 8.28167 -1.30977 4.75979 8.20628 2.61461 2.37655 0.832887 0.229109 0.871176 0.550994 33.0385 -7.77165 12.3165 -2.28162 -6.65861 -2.43954 4.94472 441.634 -75.8247 151.643 -25.8011 -9.39131 -25.8455 53.4751 283.642 -180.509 111.108 -70.3308 -98.4444 -60.0358 49.2131 95.1745 354.925 0.0810463 0.121249 0.388504 -1.06287 -0.324802 0.385641 1.47063 -0.0518209 0.432558 -0.0628885 0.239664 5.38495 -0.0557684 1.60263 -0.138916 0.853335 -14.5035 -0.261125 -5.16756 -0.126064 -2.785 -40.3335 2.45016 -12.8062 1.09496 -8.33417 23.2495 1.98035 7.44322 -0.299235 3.85013 19.7385 -0.452092 6.07859 -0.150197 -0.52486 -0.136065 1.69635 175.404 -1.19201 54.375 -0.404299 -2.8904 -0.377792 15.3746 408.589 5.27994 142.889 2.33234 3.10687 1.97002 52.2747 -1150.53 41.8761 -371.949 11.8631 16.9532 12.7853 -116.156 234.686 1117.84 0.0854783 0.134026 0.363612 -1.01918 -0.342153 0.382451 1.48927 -0.0503125 0.440467 -0.0608463 0.245072 5.58253 -0.0541912 1.67404 -0.13453 0.899354 -13.8358 -0.253193 -4.93497 -0.121136 -2.65249 -38.9458 2.38579 -12.3609 1.06744 -8.04825 23.53 1.92698 7.54632 -0.28826 3.92995 19.7196 -0.43892 6.08708 -0.145812 -0.507653 -0.132083 1.7089 177.996 -1.15829 55.3573 -0.392864 -2.79877 -0.367089 15.7813 392.267 5.12054 137.248 2.26315 2.99378 1.91097 50.2554 -1113.53 40.7825 -359.927 11.5568 16.537 12.4533 -112.359 232.88 1114.29 0.00489484 0.00815294 0.0100086 -0.0914818 0.0126857 0.0833335 0.0887564 0.0278533 0.0333564 0.0593696 0.0181171 0.353341 -0.220197 0.0969656 0.0726069 0.0530861 -0.400772 -0.362124 -0.12975 -0.47677 -0.048095 -3.49825 -1.77003 -1.29264 -1.12875 -0.792087 -0.811858 6.15318 0.0333262 3.52599 0.128637 1.18811 0.248691 0.430534 0.0945835 0.528781 0.102575 0.16425 11.2304 -4.6132 3.3107 -1.49606 1.52606 -1.50875 0.819685 12.2561 7.4771 4.01177 2.57024 9.83945 2.29904 1.30138 -100.514 -35.0436 -36.1289 -13.621 -22.4963 -12.3036 -13.7679 14.0824 67.6099 0.00521894 0.00901514 0.00866315 -0.0879527 0.0106142 0.0816276 0.0903687 0.0271024 0.0338005 0.0577559 0.0184509 0.36636 -0.214085 0.101903 0.0706209 0.0562034 -0.36769 -0.351955 -0.118799 -0.46341 -0.0422677 -3.38227 -1.72037 -1.25036 -1.09699 -0.766168 -0.732369 5.98313 0.0514958 3.42861 0.136577 1.19125 0.241985 0.430724 0.0920276 0.514406 0.0998004 0.163805 11.3974 -4.48515 3.37878 -1.45453 1.48432 -1.46687 0.850536 11.4643 7.26716 3.74926 2.49813 9.56373 2.23441 1.21446 -97.3642 -34.0609 -35.0041 -13.2393 -21.8638 -11.9584 -13.3437 14.0116 67.5257 0.1639 0.14701 1.1285 -0.376616 -1.27754 -0.242572 2.81859 0.0300492 0.870904 -0.0383391 0.487383 6.10976 -0.191764 2.01089 -0.0609044 1.28904 -49.4136 1.11313 -17.2036 1.18051 -10.2758 -14.4247 -2.97405 -5.07927 -1.4862 -3.43869 85.4723 -2.58748 27.5992 -1.04268 16.1264 36.3781 0.317172 11.5769 0.116415 -0.255125 0.10121 3.48907 190.792 -3.93735 63.0926 -1.22049 -1.20488 -1.33693 20.6975 1622.35 -20.2346 558.017 -7.81442 -22.182 -7.08686 197.791 -414.084 -61.2266 -143.76 -23.933 -31.3966 -21.8746 -51.9475 417.417 1675.22 0.15868 0.141323 1.09877 -0.367602 -1.23943 -0.236779 2.73448 0.0291856 0.844759 -0.0373074 0.47266 5.90649 -0.186459 1.94383 -0.0592433 1.2465 -48.0753 1.08188 -16.7372 1.14742 -9.9973 -14.0513 -2.89217 -4.94739 -1.44544 -3.34886 83.0082 -2.51559 26.8026 -1.0138 15.6604 35.317 0.30811 11.2383 0.113087 -0.248327 0.0983053 3.38639 184.79 -3.82843 61.1056 -1.18673 -1.17205 -1.29994 20.0442 1578.01 -19.6654 542.759 -7.595 -21.5593 -6.88773 192.378 -403.098 -59.5397 -139.94 -23.2734 -30.5345 -21.272 -50.5637 405.381 1626.15 -0.141918 0.465706 -0.170554 -3.67338 -7.0641 4.51093 -2.29869 -0.146324 -0.867013 -0.151881 -0.648564 20.3145 -0.0601791 6.61182 0.0569994 3.75155 7.88431 -2.94222 1.73048 -1.77474 0.148709 -132.397 -1.99149 -45.3752 1.22444 -29.5506 497.297 3.22413 161.301 4.26923 96.6818 -28.2998 -1.21143 -10.2695 -0.388591 -1.27952 -0.434339 -3.97225 657.654 -1.26323 215.813 -0.435264 1.47566 -0.497037 69.6872 -265.428 64.8808 -68.6458 21.5782 38.9381 21.0329 -9.51561 -3582.94 -52.8744 -1217.76 -20.9402 5.16537 -18.835 -421.084 -310.746 349.109 -0.12683 0.481919 -0.195789 -3.54776 -6.91701 4.40334 -2.14299 -0.14227 -0.812302 -0.147454 -0.612125 20.3784 -0.0584399 6.63759 0.0561381 3.77318 8.32951 -2.8595 1.90386 -1.7234 0.27756 -128.309 -1.93037 -43.9778 1.19696 -28.6473 485.266 3.13773 157.415 4.15699 94.3548 -26.7568 -1.17787 -9.73182 -0.377823 -1.24226 -0.422305 -3.77773 652.925 -1.22668 214.332 -0.422691 1.45023 -0.48276 69.2564 -272.774 63.0565 -71.6463 20.9715 37.8112 20.4414 -10.8876 -3476.27 -51.3048 -1181.56 -20.3251 5.13603 -18.279 -408.592 -295.877 382.075 -0.101345 -0.0851263 -0.652684 0.303834 -0.314156 0.652419 -1.84153 0.111008 -0.579968 0.0800783 -0.351622 -3.68307 0.0369163 -1.15444 0.0598681 -0.721144 24.722 1.4172 8.53678 0.63852 4.72219 11.5594 -1.97446 3.54823 -0.867074 1.9888 21.2815 0.14131 6.29382 -0.538522 3.61815 -24.9774 0.97742 -8.04359 0.296324 0.68382 0.304349 -2.45761 -117.935 0.751414 -37.7668 0.26081 1.23218 0.275729 -11.5479 -703.402 -28.4769 -241.142 -9.91917 -13.7993 -9.72434 -84.1834 330.951 -35.8372 104.881 -10.9941 -15.1829 -11.0652 30.881 -300.781 -1133.91 -0.101408 -0.0894999 -0.628657 0.289389 -0.294657 0.631133 -1.81651 0.107871 -0.572635 0.0777498 -0.34718 -3.72402 0.0357848 -1.17014 0.0580818 -0.72983 23.9257 1.37733 8.26264 0.620082 4.56787 11.1246 -1.922 3.41129 -0.844618 1.9099 20.3242 0.13736 5.99669 -0.524226 3.44414 -24.5209 0.949783 -7.89986 0.287927 0.663878 0.29572 -2.41631 -117.704 0.728286 -37.7333 0.252798 1.19533 0.267308 -11.5659 -681.825 -27.6766 -233.755 -9.64054 -13.403 -9.45108 -81.6099 319.603 -34.8868 101.24 -10.7045 -14.792 -10.7733 29.7746 -294.58 -1114.23 -0.00524645 -0.00450919 -0.0392025 0.0802042 -0.0295557 0.0164427 -0.0920097 -0.087593 -0.0296305 -0.155172 0.0149136 -0.189305 0.00745576 -0.0488289 -0.227357 -0.0105012 1.59594 0.321366 0.578858 0.955689 0.226431 3.29534 2.06566 1.20507 1.05793 0.377628 1.9283 -1.54446 1.45671 -0.497499 1.06546 -1.21072 -0.770732 -0.395018 -0.25344 -1.36478 -0.258399 -0.125635 -5.96758 0.15677 -1.69112 0.0592006 -4.78277 0.0585534 -0.409696 -48.7217 -6.66417 -17.2086 -2.55222 -19.5768 -2.19525 -6.39662 101.54 42.9923 36.2051 15.9978 22.1968 15.1728 13.5227 -14.1628 -55.2334 -0.00508514 -0.00435045 -0.0381251 0.0779686 -0.0287691 0.0159927 -0.0892951 -0.0851174 -0.0287548 -0.150787 0.0145155 -0.183297 0.0072451 -0.047229 -0.220933 -0.010072 1.55146 0.312291 0.562708 0.928691 0.220158 3.20285 2.0073 1.17124 1.02805 0.367089 1.8754 -1.50081 1.41609 -0.483437 1.03568 -1.17551 -0.748949 -0.383519 -0.246277 -1.32621 -0.251096 -0.121972 -5.78511 0.15234 -1.63871 0.0575279 -4.64762 0.056899 -0.396566 -47.3576 -6.47596 -16.7266 -2.48014 -19.0237 -2.13325 -6.21729 98.6836 41.7778 35.1864 15.5458 21.5698 14.7442 13.1421 -13.7538 -53.6221 -0.188793 -0.00520995 -1.03473 -0.576108 -0.622729 1.26424 -3.18138 0.0742323 -1.11282 0.0470793 -0.745182 -0.182051 0.0628053 -0.33512 0.211291 -0.325586 43.8185 -0.401452 14.7269 -1.0736 8.29349 -19.71 -2.86647 -7.48977 -0.850351 -4.51021 45.1088 0.27971 14.5919 0.468161 8.91216 -40.2627 0.618049 -13.8763 0.213032 0.373298 0.206129 -4.91853 -5.43429 1.35638 -7.74096 0.445473 4.56361 0.474135 -6.52633 -1390.84 7.05108 -466.423 2.68788 20.2236 2.57671 -157.355 -506.204 -50.745 -184.906 -19.3177 -16.1721 -16.7078 -71.8819 -453.094 -1494.65 -0.18214 -0.00113708 -1.01054 -0.557379 -0.612428 1.2323 -3.08219 0.0722291 -1.07833 0.045827 -0.722362 -0.0921807 0.0611267 -0.297678 0.205618 -0.299674 42.7126 -0.39032 14.355 -1.04407 8.08521 -19.1224 -2.78828 -7.26888 -0.826799 -4.37711 44.1238 0.272269 14.2759 0.455802 8.71852 -39.0621 0.601372 -13.4636 0.207283 0.36338 0.200568 -4.77297 -3.45212 1.32013 -6.91852 0.43357 4.44109 0.46146 -6.14456 -1354.87 6.85465 -454.359 2.61323 19.6663 2.50512 -153.284 -491.572 -49.361 -179.588 -18.7911 -15.7251 -16.2521 -69.8301 -439.891 -1448.09 +40 0.000725972 0.00132676 0.000851088 -0.0115631 0.000589947 0.0120915 0.0132649 -0.0388417 0.00554607 -0.0440437 0.0127823 0.059634 -0.0452044 0.00516181 -0.0630596 0.0364231 -0.0301896 0.745107 -0.0105611 0.75144 -0.0807326 -0.443655 0.392158 -0.265908 -0.377118 -0.165309 -0.0360528 4.64226 0.89899 2.86652 0.868948 0.178147 -0.344196 0.0694083 -0.109362 -0.390287 -0.110742 0.0292451 1.95699 -0.975967 0.334796 -0.289088 -1.36135 -0.302452 -0.0990895 0.833401 -13.9814 0.287558 -4.76569 -14.1001 -4.87173 0.0986192 -12.8021 7.5172 -6.55802 2.29056 -7.3133 2.46437 -3.70074 2.1162 11.0575 0.000793128 0.00150254 0.000643025 -0.0110545 0.000219157 0.011856 0.0136718 -0.0377674 0.0056514 -0.0428254 0.0125862 0.0625752 -0.0439546 0.0065504 -0.0613154 0.0363398 -0.0258924 0.724574 -0.00910964 0.730734 -0.0777979 -0.42776 0.381366 -0.257337 -0.366667 -0.160002 -0.0222788 4.51415 0.878457 2.78743 0.847541 0.180084 -0.334676 0.0697836 -0.106337 -0.379491 -0.107679 0.029206 2.00204 -0.948984 0.358621 -0.281093 -1.32369 -0.294088 -0.0853033 0.745388 -13.5961 0.25785 -4.63436 -13.7116 -4.73747 0.0885733 -12.3784 7.31034 -6.35329 2.22754 -7.11065 2.39656 -3.5905 2.11856 11.1129 0.0764987 0.104103 0.402844 -0.835702 0.252678 -0.126931 1.38341 -0.116017 0.434702 -0.046346 0.214377 4.48414 0.0631155 1.34042 -0.0671618 0.801698 -16.0459 -1.46705 -5.13875 -0.997585 -2.38555 -31.6908 4.57036 -11.0866 2.6205 -6.70848 -16.7108 -0.437221 -5.6961 -0.514336 -3.5846 18.5843 -1.00083 5.977 -0.306899 -0.365433 -0.344213 1.83766 142.48 1.37192 44.2865 0.315718 -1.35655 0.452965 12.6674 481.327 30.9991 156.335 10.5252 21.3858 10.6333 49.3005 -903.007 79.2509 -312.185 25.5801 44.1585 25.6226 -111.875 221.389 975.743 0.0787286 0.111474 0.381888 -0.803242 0.229257 -0.117943 1.38383 -0.112592 0.435686 -0.044765 0.21635 4.57532 0.0615693 1.37524 -0.065055 0.822809 -15.4049 -1.4244 -4.93076 -0.968207 -2.27935 -30.6354 4.4481 -10.7196 2.55116 -6.48554 -15.6955 -0.423263 -5.35372 -0.498802 -3.37423 18.4146 -0.971229 5.92747 -0.297748 -0.352662 -0.334 1.82609 143.058 1.33816 44.5712 0.308398 -1.3138 0.441825 12.8226 464.049 30.1 150.687 10.2201 20.7584 10.3254 47.4943 -874.607 77.1384 -302.394 24.9012 42.9971 24.9422 -108.386 218.331 965.807 0.00306196 0.00836941 -0.03984 -0.0914274 0.727067 -0.332392 0.0595012 0.0261162 0.0198817 0.00754563 0.00793015 0.38324 0.01648 0.127377 -0.0847551 0.061943 1.42652 -0.769569 0.465355 -0.585648 0.354126 -3.49625 0.555491 -1.17706 0.959014 -0.690744 -52.4083 -2.31241 -16.9789 -1.42794 -10.0073 0.827978 0.238411 0.27653 0.0808955 0.0695357 0.0785218 0.0930764 12.6417 0.356982 4.20676 0.108245 -1.82636 0.102672 1.40157 -38.0408 13.4119 -12.5105 4.50029 10.2373 4.54866 -4.08074 -100.608 10.3226 -33.7955 3.80282 18.0363 3.80532 -11.4552 10.1294 61.104 0.00382744 0.010159 -0.0404098 -0.0871355 0.703853 -0.322434 0.0655853 0.025439 0.0219112 0.00736746 0.0092725 0.416323 0.0160442 0.138423 -0.0824188 0.0689869 1.41695 -0.74806 0.462465 -0.56935 0.350535 -3.36631 0.540697 -1.1334 0.933251 -0.664939 -50.8565 -2.24896 -16.4749 -1.38874 -9.7098 0.875357 0.232227 0.292333 0.078792 0.06789 0.0764864 0.0983362 13.2362 0.347541 4.4053 0.105389 -1.77601 0.0999721 1.46789 -37.5228 13.0369 -12.3429 4.37437 9.95231 4.42148 -4.02758 -97.1992 10.0479 -32.6515 3.70148 17.5519 3.70385 -11.0681 10.4882 63.025 0.136507 0.138153 0.856035 -0.541236 -0.448471 -0.244647 2.28774 -0.0152759 0.755234 -0.0224417 0.484613 5.9887 -0.0655387 2.08076 -0.147274 1.44182 -37.1007 0.322392 -12.1782 0.325522 -7.05067 -19.5905 -0.432265 -5.91731 -0.0511315 -3.50682 30.9699 2.33991 11.4523 1.40319 7.72529 28.6873 -0.122329 9.50567 -0.0348592 -0.157478 -0.0486091 3.13533 193.534 -1.39957 66.3513 -0.467962 -3.0823 -0.491163 23.3974 1207.14 -6.06196 398.735 -2.3851 -5.77078 -1.86861 130.248 -532.511 -9.1477 -166.992 -1.98879 -2.16699 -2.65938 -48.6427 319.569 1476.85 0.134654 0.13926 0.827458 -0.522158 -0.443972 -0.235199 2.2406 -0.0148459 0.739733 -0.021773 0.474463 5.92916 -0.0637178 2.05862 -0.14308 1.42325 -35.9696 0.313751 -11.8063 0.316891 -6.83444 -18.9749 -0.419787 -5.72877 -0.0491949 -3.39458 30.3863 2.2756 11.2272 1.36495 7.56715 28.0294 -0.118883 9.288 -0.0338742 -0.152719 -0.0472455 3.06373 190.466 -1.36069 65.2785 -0.454962 -2.99446 -0.477519 23.005 1171.51 -5.90022 386.956 -2.32124 -5.61916 -1.81888 126.393 -516.46 -8.88534 -161.927 -1.93029 -2.09768 -2.58266 -47.1449 311.868 1443.48 0.218537 0.0421117 1.61016 1.88221 -0.873941 -2.08819 3.68821 0.0541641 1.1941 0.0956441 0.688575 1.62447 -0.0567455 0.54187 0.159563 0.323464 -67.1867 1.98021 -20.5306 1.27182 -12.6455 67.8169 -0.858439 22.9857 0.148823 13.5403 61.3518 5.09378 20.8 3.76512 12.204 46.9352 0.467464 15.3531 0.15345 0.845544 0.153502 4.92643 50.4836 -1.22249 16.841 -0.415036 3.45374 -0.448448 5.62236 2098.88 -37.9341 662.204 -11.2291 -22.5852 -11.4023 196.87 1835.02 -6.2992 619.095 -4.41768 9.24884 -4.04962 211.223 531.636 1819.31 0.20561 0.0233922 1.5829 1.81585 -0.821126 -2.04032 3.52804 0.0526519 1.14164 0.0928978 0.657801 1.20108 -0.0552218 0.400605 0.15488 0.23861 -65.695 1.92421 -20.0853 1.23496 -12.37 65.6899 -0.838869 22.266 0.141887 13.1151 58.6474 4.95054 19.8882 3.65849 11.6635 45.1455 0.454416 14.7643 0.149165 0.821305 0.149215 4.73523 40.9278 -1.18967 13.6527 -0.403896 3.35241 -0.436397 4.55763 2048.6 -36.8586 646.486 -10.9094 -21.9246 -11.078 192.295 1779.86 -6.19839 600.5 -4.32155 8.9435 -3.96288 204.889 512.778 1741.95 0.149483 0.0776113 0.927877 0.0566289 0.256139 -0.916919 2.669 -0.16823 0.860431 -0.0369035 0.505305 3.41482 -0.0473411 0.891112 0.113637 0.542276 -34.6295 -3.26271 -10.6494 -1.62007 -5.60937 2.18399 0.652714 1.17635 -0.579968 1.09787 -18.1653 -0.71656 -5.24723 -0.239038 -3.07625 35.6399 -1.45483 11.6389 -0.449171 -0.28836 -0.489917 3.71532 111.208 -1.00592 31.755 -0.322397 2.47946 -0.32574 7.02726 970.244 64.5474 307.379 20.9671 33.0202 20.5873 92.0929 62.1818 12.4758 29.1878 3.65574 -10.6685 3.50388 15.3685 422.732 1516.98 0.147884 0.0815667 0.897107 0.0603888 0.238992 -0.888883 2.61797 -0.163532 0.844259 -0.0358152 0.49595 3.45232 -0.045987 0.91046 0.110613 0.553772 -33.5794 -3.17197 -10.3237 -1.57471 -5.43498 2.22411 0.635644 1.17748 -0.562818 1.08793 -17.3041 -0.696701 -4.98209 -0.231965 -2.91887 34.8589 -1.41418 11.3855 -0.436601 -0.279776 -0.476225 3.63558 110.985 -0.977133 31.828 -0.313147 2.41346 -0.316405 7.15021 941.743 62.7535 298.316 20.3845 32.0972 20.0149 89.3541 62.3591 12.1493 29.0158 3.5607 -10.3525 3.41303 15.1572 412.879 1485.68 0.0167604 0.0290547 0.0256885 -0.287023 0.0306146 0.280794 0.30465 -0.0292802 0.0970904 -0.0230749 0.0535085 1.32056 -0.0694661 0.429584 -0.0424844 0.248423 -0.934177 0.432805 -0.232782 0.225075 -0.019327 -10.2102 0.0363766 -3.42342 -0.506881 -2.10267 -2.0694 7.19054 -0.44442 4.44931 -0.145009 4.0601 -0.254012 1.31553 -0.0891248 -0.197545 -0.0900292 0.41414 43.5914 -1.50099 14.308 -0.493179 -0.902082 -0.486505 4.62535 26.3227 -8.21858 7.28686 -2.40918 -4.26119 -2.47759 1.43542 -273.142 0.182884 -91.4736 0.237285 -9.61362 0.000512353 -30.8097 47.8324 249.793 0.0185671 0.0338427 0.0200761 -0.27465 0.0203536 0.276043 0.316261 -0.0284393 0.101101 -0.0223743 0.0560793 1.4056 -0.0675477 0.458276 -0.0411828 0.265951 -0.814913 0.421655 -0.194993 0.219419 0.000536872 -9.85144 0.0358126 -3.30323 -0.492637 -2.02917 -1.66757 6.9977 -0.317042 4.33019 -0.0717019 4.12467 -0.246712 1.33825 -0.0865683 -0.191531 -0.0874491 0.422486 45.0285 -1.45953 14.7943 -0.479553 -0.874379 -0.473065 4.79223 23.814 -8.00691 6.4878 -2.34765 -4.15417 -2.41411 1.19391 -264.274 0.185461 -88.5051 0.233316 -9.34403 0.00304021 -29.8109 48.0705 252.355 0.272157 -0.0845789 1.32704 1.13302 0.620362 -1.46409 4.65396 -0.087786 1.75149 -0.0603259 1.14805 -3.71227 -0.000522635 -1.04875 -0.0952598 -0.574058 -53.9409 0.0420868 -16.1875 0.705948 -8.67979 42.6533 2.64521 15.0438 0.389505 9.30681 -45.3754 -0.824421 -15.2229 -0.730864 -9.68022 59.7862 -0.72323 21.6929 -0.282656 -0.470896 -0.255857 8.46535 -120.598 -0.036123 -36.1684 -0.0141193 -2.08149 -0.0267411 -9.21634 1643.12 1.50143 513.109 -0.336232 -11.141 0.658593 148.568 1205.33 55.1816 417.786 20.1961 11.7746 18.289 150.039 682.976 1876.77 0.261923 -0.0888548 1.29628 1.09561 0.614285 -1.42678 4.5015 -0.0853707 1.69503 -0.0586959 1.11142 -3.75149 -0.000595283 -1.06719 -0.092714 -0.586765 -52.5635 0.0403668 -15.7788 0.685519 -8.46369 41.3541 2.56998 14.5875 0.377432 9.02509 -44.5184 -0.801663 -14.9349 -0.711226 -9.49265 57.9245 -0.703343 21.0227 -0.274867 -0.458212 -0.24882 8.20719 -120.306 -0.0369923 -36.1857 -0.0143824 -2.02583 -0.0266401 -9.30281 1599.87 1.47064 499.666 -0.322905 -10.8152 0.643957 144.719 1169.64 53.615 405.443 19.6237 11.4234 17.7697 145.622 662.262 1813.94 -0.0301556 -0.0276604 -0.225505 0.461016 -0.127659 0.0607898 -0.524451 -0.0941739 -0.12647 -0.0745179 -0.0500107 -1.15818 0.0464657 -0.21292 0.035307 -0.155372 9.60935 0.128767 3.13989 0.188961 1.81611 18.1212 1.07761 6.1182 0.746947 3.22349 8.69654 1.43722 3.50968 0.964471 2.15795 -6.83636 -0.827807 -1.86508 -0.310568 -0.660152 -0.282555 -0.351517 -36.3101 0.956088 -8.49827 0.230094 0.72445 0.253954 -0.467407 -307.174 -3.52131 -101.123 -1.14424 -4.95211 -1.23296 -32.89 534.272 26.8709 181.065 12.4957 18.9537 10.655 62.8469 -79.1994 -316.343 -0.0294258 -0.0271615 -0.218908 0.447845 -0.123634 0.0589283 -0.510761 -0.0915408 -0.123263 -0.0724367 -0.048815 -1.13151 0.0451576 -0.208882 0.0343121 -0.15218 9.33425 0.125115 3.04995 0.183615 1.76404 17.6087 1.04727 5.94512 0.725907 3.13215 8.43765 1.39696 3.40624 0.93744 2.0944 -6.65356 -0.804661 -1.81576 -0.301884 -0.641713 -0.274655 -0.342659 -35.4135 0.929171 -8.30047 0.223604 0.704034 0.246796 -0.467784 -298.444 -3.42173 -98.2487 -1.11187 -4.81228 -1.19812 -31.9546 519.21 26.1152 175.96 12.1446 18.4205 10.3554 61.0749 -77.0567 -307.918 -0.079946 -0.119804 -0.378136 1.05453 0.242726 -0.34699 -1.451 0.0530542 -0.42767 0.041133 -0.234355 -5.32243 0.0537801 -1.66111 0.0929785 -0.897842 14.1131 0.508013 4.84881 0.488965 2.53777 40.0161 -3.99977 13.2062 -1.97688 8.53006 -17.4915 -2.19801 -4.52061 -0.29261 -1.54518 -19.4764 0.463163 -6.0058 0.147324 0.331961 0.143194 -1.69581 -173.384 1.14936 -55.4053 0.401507 1.90465 0.366745 -16.9679 -397.562 -9.92147 -135.648 -3.62024 -9.92396 -3.58237 -47.0116 1141.47 -71.4164 378.554 -22.4723 -33.7745 -23.3023 124.893 -231.578 -1103.81 -0.0843914 -0.13258 -0.353566 1.0111 0.262279 -0.34485 -1.47002 0.0515118 -0.435663 0.0396933 -0.23988 -5.52086 0.052258 -1.7306 0.0898644 -0.942453 13.457 0.493255 4.62526 0.474004 2.41224 38.6378 -3.89253 12.75 -1.92496 8.23886 -17.9289 -2.13861 -4.70375 -0.287209 -1.68828 -19.4634 0.449686 -6.01585 0.143019 0.320095 0.139016 -1.70823 -176.014 1.11683 -56.3527 0.390149 1.84032 0.356348 -17.3284 -381.558 -9.63373 -130.211 -3.51544 -9.6224 -3.47874 -45.1393 1104.73 -69.5056 366.353 -21.8726 -32.893 -22.6794 120.856 -229.846 -1100.58 -0.0045146 -0.0127587 0.0210168 0.0143534 -0.140052 0.05627 -0.082888 0.0501221 -0.0207938 0.0310153 -0.00309185 -0.55127 -0.0611605 -0.173597 -0.12796 -0.0813614 -0.8808 -0.764786 -0.306588 -0.724373 -0.247353 0.536658 0.965586 0.20679 1.32081 0.170802 9.24106 -0.000972931 3.21228 0.0252443 1.94911 -1.114 0.441933 -0.311842 0.17155 0.27179 0.158602 -0.0630902 -17.5043 -1.28542 -5.62728 -0.392251 -2.68862 -0.37049 -1.73132 27.3508 15.796 9.39669 5.07832 14.9716 5.32267 3.31582 15.3022 18.6789 5.66536 8.78215 25.4519 7.98117 2.26475 -13.2299 -80.9337 -0.00504209 -0.0139498 0.021951 0.0125431 -0.133731 0.0538565 -0.0863707 0.0487046 -0.0221598 0.0301127 -0.00419235 -0.568374 -0.0594854 -0.17961 -0.124451 -0.0856202 -0.887607 -0.7438 -0.308539 -0.70453 -0.246883 0.494707 0.937944 0.191873 1.28354 0.160421 8.90418 -0.00148777 3.09621 0.0241526 1.8788 -1.13431 0.429433 -0.320402 0.166708 0.263877 0.154115 -0.0671687 -17.698 -1.25021 -5.69823 -0.381514 -2.6149 -0.360359 -1.75939 27.2353 15.3625 9.35133 4.93898 14.5614 5.17659 3.2962 14.359 18.1444 5.33227 8.53256 24.7336 7.7539 2.14121 -13.3166 -81.2308 -0.149871 -0.142299 -0.965465 0.453917 0.674532 0.283575 -2.58115 0.00674165 -0.736984 -0.00146515 -0.449592 -5.93722 0.0868377 -2.05506 0.0634769 -1.28119 42.2514 -0.208901 14.4781 -0.505967 8.626 17.3624 -1.30284 5.34787 -0.652398 3.64567 -45.1697 -0.657725 -15.2699 -1.34699 -9.1961 -33.33 0.00434792 -10.086 -0.00112664 -0.0812755 0.0269888 -2.69552 -185.647 1.75237 -63.4957 0.662861 1.26005 0.625238 -22.1803 -1386.94 1.04536 -471.973 2.61188 7.95064 1.26541 -163.989 498.196 -19.722 158.312 -8.75815 -8.91899 -7.57792 47.429 -382.536 -1561.11 -0.145972 -0.138995 -0.937911 0.440685 0.656816 0.275291 -2.51165 0.00654279 -0.717261 -0.00143879 -0.437559 -5.78568 0.0844088 -2.00244 0.0616968 -1.24828 41.0606 -0.203203 14.0702 -0.49199 8.3829 16.8677 -1.26695 5.19518 -0.634492 3.54182 -43.9481 -0.639467 -14.8567 -1.30956 -8.9473 -32.4226 0.00412999 -9.81207 -0.00113163 -0.0791379 0.0262015 -2.62282 -180.766 1.70335 -61.8239 0.644332 1.2247 0.607753 -21.5948 -1348.02 1.01879 -458.729 2.54001 7.73164 1.23099 -159.388 484.113 -19.1801 153.832 -8.51707 -8.67554 -7.36957 46.0838 -372.064 -1518.68 0.123699 -0.152856 0.468997 3.14984 2.42006 -2.92306 2.01208 0.176149 0.727646 0.0657892 0.435501 -6.78221 0.0810576 -2.22308 -0.155983 -1.40712 -20.989 4.50331 -6.5009 2.451 -3.83507 113.565 4.67569 38.3386 4.09825 22.7026 -170.661 -0.8846 -55.2875 -2.5818 -33.9548 24.807 1.45762 8.74261 0.507175 0.565141 0.515456 3.23395 -220.775 1.73059 -72.7912 0.569316 -3.43457 0.592005 -23.728 699.276 -99.0653 222.215 -30.9656 -53.3724 -31.6107 66.9168 3073.63 98.9257 1034.15 37.265 88.5129 34.6764 350.742 272.592 449.533 0.112574 -0.168696 0.476742 3.0462 2.3862 -2.85405 1.89287 0.17128 0.686318 0.0638092 0.410682 -7.02588 0.0787683 -2.30539 -0.152176 -1.45464 -20.8681 4.37809 -6.4744 2.38179 -3.8212 110.132 4.54255 37.1807 3.98102 22.0156 -167.113 -0.861906 -54.1497 -2.51438 -33.2517 23.5966 1.41733 8.32589 0.493159 0.548187 0.501208 3.0861 -223.936 1.68171 -73.868 0.55323 -3.35046 0.575292 -24.1023 690.131 -96.3106 219.47 -30.1041 -51.8646 -30.7315 66.2014 2983.46 96.1223 1003.82 36.2119 85.9964 33.6955 340.463 260.727 407.749 -0.170632 -0.136328 -1.18947 0.253152 1.16713 0.386869 -3.09406 0.134965 -0.945754 0.10526 -0.588166 -5.86854 0.245944 -1.92438 0.145487 -1.13634 45.0907 1.77715 15.3435 0.838687 8.7293 9.61036 0.0449854 2.89331 0.00689352 2.23418 -79.9835 -0.607979 -27.0163 -1.08992 -16.2849 -41.937 1.17731 -13.246 0.3442 0.884892 0.381602 -3.91644 -187.605 5.16609 -61.8744 1.791 3.02605 1.69378 -20.2038 -1283.29 -36.609 -435.632 -12.2005 -18.9842 -12.0324 -149.163 274.947 2.44722 86.0459 -1.34181 1.289 -0.161707 24.8486 -504.836 -1876.25 -0.169323 -0.140558 -1.14949 0.238963 1.1478 0.372289 -3.03935 0.131153 -0.929965 0.102215 -0.57819 -5.8761 0.239023 -1.92781 0.141313 -1.13897 43.7107 1.7272 14.8742 0.814572 8.45988 9.20743 0.041347 2.76706 0.00495558 2.14399 -78.2165 -0.591262 -26.4176 -1.06052 -15.9237 -41.0565 1.14403 -12.9735 0.33444 0.8592 0.370798 -3.83989 -186.023 5.0207 -61.3661 1.74061 2.93916 1.64607 -20.0465 -1245.3 -35.5815 -422.741 -11.8579 -18.4419 -11.6945 -144.75 264.727 2.33387 82.7843 -1.32114 1.22002 -0.173146 23.8607 -493.401 -1838.27 -0.0431523 -0.0410468 -0.320827 0.658905 -0.175877 0.0611854 -0.757314 -0.0851644 -0.192052 -0.0932575 -0.0532718 -1.72657 -0.0114554 -0.288594 -0.0521093 -0.140032 13.0581 0.271193 4.2019 0.50618 2.22827 27.0694 1.18914 9.1981 0.903961 4.94311 11.4692 0.794156 4.6033 0.608812 2.90769 -9.96756 -0.765095 -2.79731 -0.28024 -0.845042 -0.253671 -0.578054 -54.4627 -0.240985 -12.1395 -0.083054 -1.11293 -0.0553537 -0.0652776 -398.616 -6.53354 -129.918 -2.14896 -11.3443 -2.31143 -41.2872 834.065 29.0324 282.997 11.5198 22.3915 10.4446 97.786 -116.612 -467.817 -0.0419446 -0.0399146 -0.311735 0.64026 -0.170864 0.0594437 -0.736016 -0.0827586 -0.186659 -0.0906232 -0.0517871 -1.67836 -0.0111317 -0.280634 -0.0506374 -0.136192 12.6886 0.263526 4.08299 0.491873 2.1652 26.304 1.15553 8.93802 0.878411 4.80332 11.1438 0.771715 4.47276 0.591606 2.82525 -9.6868 -0.743481 -2.71857 -0.272323 -0.821172 -0.246505 -0.56182 -52.936 -0.234176 -11.8006 -0.0807072 -1.0815 -0.0537896 -0.0648047 -387.341 -6.34885 -126.243 -2.08821 -11.0237 -2.24609 -40.1194 810.486 28.2119 274.997 11.1942 21.7587 10.1494 95.0217 -113.325 -454.644 -0.273094 0.0068485 -1.57814 -1.05291 0.220879 1.45196 -4.59557 0.0406749 -1.50097 0.00169413 -0.988659 0.39993 0.0741528 0.0782016 0.0554866 -0.0149808 66.8673 -1.55964 22.4596 -1.95154 12.6902 -36.0064 -3.50904 -12.0975 -1.21425 -6.68142 -15.6663 -1.12193 -4.66955 -1.43419 -2.01193 -58.1335 0.330877 -19.1362 0.130074 -0.0205942 0.118101 -6.22611 14.0833 1.60343 3.50698 0.54637 1.20208 0.543442 0.277473 -2122.81 30.792 -711.601 11.3047 37.4851 10.507 -239.991 -924.603 -63.1093 -310.593 -23.6697 -23.732 -20.8608 -104.886 -654.05 -2108.81 -0.261981 0.0161636 -1.54467 -1.01684 0.199008 1.41821 -4.43969 0.039593 -1.44982 0.00170481 -0.955519 0.594337 0.0721996 0.144612 0.0541109 0.0267192 65.2521 -1.51676 21.9167 -1.8976 12.3861 -34.9016 -3.41269 -11.7263 -1.18012 -6.47408 -14.668 -1.09119 -4.3513 -1.39453 -1.84172 -56.2934 0.322082 -18.5291 0.126608 -0.0195584 0.114962 -6.02772 18.1356 1.56119 4.8924 0.531972 1.17227 0.529135 0.765111 -2069.45 29.9446 -693.708 10.9939 36.447 10.218 -233.952 -897.336 -61.3776 -301.434 -23.0207 -23.0679 -20.2885 -101.793 -634.091 -2037.04 +41 0.215947 -0.0121488 1.14275 0.726023 0.595745 -1.30435 3.82977 -0.0098562 1.17285 0.0262764 0.702882 -0.521189 -0.0918314 -0.462492 0.000330143 -0.489139 -42.8906 -0.349561 -13.9934 -0.314718 -7.67179 27.9752 -1.46115 10.1878 -0.173085 6.0887 -42.9397 -0.329317 -14.6964 0.147489 -9.13761 50.9347 -0.0386408 16.0744 -0.0246639 0.290226 -0.0554504 4.74726 -16.8457 -1.98589 -11.8541 -0.76145 0.00254534 -0.73591 -8.20761 1207.41 10.282 397.395 3.57094 9.95365 1.96418 129.231 808.403 -25.7809 287.166 -7.49697 -0.26472 -9.48249 107.254 602.131 1745.63 0.21012 -0.0114878 1.11092 0.706275 0.578758 -1.2682 3.72525 -0.00958076 1.14087 0.0255551 0.683723 -0.49977 -0.0892935 -0.447379 0.000326801 -0.474224 -41.7015 -0.339863 -13.6054 -0.305978 -7.45896 27.2087 -1.42077 9.90846 -0.168244 5.92179 -41.735 -0.320202 -14.2842 0.143454 -8.88145 49.5394 -0.0375441 15.6342 -0.023973 0.282251 -0.0539098 4.61741 -16.2288 -1.93101 -11.4762 -0.740409 0.0025997 -0.715574 -7.96412 1173.98 9.99725 386.394 3.47206 9.67792 1.90965 125.653 786.198 -25.0684 279.277 -7.28974 -0.256185 -9.22044 104.306 585.605 1698.01 -0.00624329 -0.0175914 0.0277848 0.0451966 -0.309541 0.132896 -0.115654 -0.041317 -0.0462005 -0.0752796 -0.0316111 -0.763463 0.10904 -0.302845 -0.0380282 -0.227061 -1.13558 0.591514 -0.373646 0.823141 -0.260672 1.69893 -2.20181 0.483104 -1.7625 0.342148 20.7522 0.0279827 7.13359 -0.00925987 4.46624 -1.56573 -0.371127 -0.59162 -0.12755 -0.675084 -0.143563 -0.241329 -24.3172 2.28333 -9.12785 0.686308 -0.808428 0.723939 -3.71116 34.3547 -11.7373 11.3609 -3.6169 -16.3939 -3.60777 3.72776 48.2671 -41.4589 14.5727 -13.8024 -33.2113 -14.7519 3.82187 -18.7235 -113.643 -0.00703361 -0.0193747 0.0291803 0.0418879 -0.297322 0.127999 -0.121034 -0.0402168 -0.0478063 -0.0732573 -0.0324876 -0.790013 0.105971 -0.310388 -0.0370276 -0.230361 -1.14749 0.574674 -0.377779 0.799933 -0.262307 1.61273 -2.14174 0.456518 -1.71436 0.324492 20.0545 0.0268008 6.89492 -0.00928427 4.3178 -1.59885 -0.361241 -0.600947 -0.124154 -0.656944 -0.139729 -0.243359 -24.6456 2.21905 -9.20969 0.666955 -0.787143 0.703546 -3.72038 34.2718 -11.4031 11.3363 -3.51367 -15.9316 -3.50484 3.72156 46.1854 -40.328 13.9178 -13.4263 -32.3042 -14.3494 3.63018 -18.8866 -114.283 -0.237063 0.0754403 -1.15368 -0.952999 -0.810446 1.40353 -4.30302 0.0221678 -1.44945 -0.0267139 -0.907974 3.26214 0.0995396 0.981414 0.0181011 0.560945 40.8824 0.177417 13.9746 0.0562719 7.70574 -36.6205 -1.78083 -11.2565 -1.53035 -6.28023 58.5057 -0.549423 19.3069 -0.433419 11.8067 -58.5899 0.111448 -19.6741 0.109654 -0.312746 0.0355866 -6.64777 105.651 2.15901 32.9373 0.738563 0.40972 0.700032 9.47394 -1086.47 -9.44242 -368.594 -1.32287 -4.91864 -2.45118 -127.043 -1055.5 -37.9233 -333.949 -11.0474 -33.5353 -11.7115 -99.5187 -709.154 -1733.9 -0.230339 0.0739881 -1.1227 -0.926455 -0.789345 1.3655 -4.18329 0.0215736 -1.40913 -0.0259766 -0.88273 3.1862 0.0968277 0.958998 0.0176143 0.548262 39.7756 0.172729 13.5963 0.0548319 7.4973 -35.6109 -1.73213 -10.9459 -1.48847 -6.10677 56.9459 -0.534325 18.7923 -0.421522 11.4919 -56.9702 0.108504 -19.1303 0.106693 -0.304137 0.0346478 -6.46403 103.05 2.10019 32.1327 0.718439 0.398693 0.680961 9.24685 -1056.98 -9.18749 -358.588 -1.28771 -4.78612 -2.38522 -123.594 -1026.5 -36.8864 -324.77 -10.7453 -32.6179 -11.3912 -96.7808 -689.613 -1685.51 0.00239979 0.00634701 -0.0291802 -0.0689483 0.538672 -0.243951 0.0425249 0.0123408 0.0117191 0.034467 0.00527145 0.288879 -0.0161205 0.0729466 0.100368 0.0235503 1.28308 -0.610304 0.37893 -0.902896 0.177302 -2.48895 1.0119 -0.826106 0.113804 -0.481768 -36.9926 0.121702 -11.7286 0.665836 -7.21392 0.542842 0.103147 0.160531 0.0349472 0.288382 0.0325739 0.0400475 9.48192 -0.345859 2.66037 -0.125062 2.16005 -0.141259 0.549851 -41.9476 13.212 -12.94 4.68709 19.5492 4.29155 -3.63741 -67.5942 18.1831 -22.5433 6.19686 1.90654 6.19447 -7.58747 6.10047 40.8921 0.0029121 0.00766017 -0.029879 -0.0657904 0.521434 -0.236406 0.0461825 0.0120031 0.0130083 0.0335315 0.00609915 0.31288 -0.0156719 0.0816025 0.0976402 0.0293172 1.28032 -0.593396 0.379393 -0.87789 0.179004 -2.39753 0.984162 -0.795652 0.110825 -0.463783 -35.8906 0.118414 -11.3777 0.647612 -6.99835 0.568204 0.100324 0.169567 0.0339905 0.280554 0.0316825 0.0434437 9.90708 -0.336234 2.81615 -0.121584 2.10133 -0.137333 0.611241 -41.4988 12.846 -12.82 4.55725 19.0078 4.17265 -3.61656 -65.317 17.6847 -21.7825 6.02706 1.85685 6.02465 -7.33092 6.26901 41.9931 0.249567 0.0288917 1.49762 0.815652 -0.279729 -1.32352 4.23551 -0.00542267 1.43888 0.0230009 0.882568 1.17864 0.0422059 0.210605 -0.0507673 0.0941863 -62.3876 -1.74111 -19.6918 -0.745106 -11.0108 29.3992 -3.22133 9.95044 -2.13216 6.03375 19.6208 -0.607779 6.55235 -0.440408 3.51007 54.0011 -0.0383894 18.2402 -0.0211508 0.232528 -0.0114433 6.23812 37.4016 0.911363 8.53981 0.306382 -1.08539 0.305778 0.218116 1947.89 39.2601 627.603 11.8562 19.0998 11.7264 195.402 795.597 -54.1598 268.162 -19.4309 -35.6415 -18.4666 91.3939 612.246 2050.63 0.240277 0.0219136 1.46248 0.788085 -0.2619 -1.29052 4.09849 -0.00528275 1.39245 0.0223269 0.85416 1.01288 0.0410354 0.160315 -0.0494801 0.0648461 -60.7992 -1.69389 -19.1929 -0.72534 -10.7338 28.4987 -3.13431 9.64607 -2.07463 5.84929 18.7229 -0.592296 6.25245 -0.429472 3.34134 52.3422 -0.0374117 17.6805 -0.0205958 0.225782 -0.0111549 6.04717 33.4978 0.886088 7.34543 0.297883 -1.05789 0.297293 -0.108473 1897 38.1944 611.242 11.5348 18.5898 11.4085 190.33 772.071 -52.6985 260.237 -18.9063 -34.6812 -17.9683 88.6962 593.938 1984.69 -0.0201259 -0.0172116 -0.155005 0.31336 -0.0959498 0.0510082 -0.363473 -0.0974976 -0.145407 -0.13057 -0.0785049 -0.775797 -0.123053 -0.359612 -0.211219 -0.263574 5.76835 0.511739 1.89845 0.639808 1.04258 11.779 1.77608 4.02587 1.44885 2.35509 6.78178 0.647157 1.91485 0.164856 1.21529 -4.87183 -0.872319 -1.84211 -0.27506 -1.16618 -0.306139 -0.760899 -25.4605 -2.65787 -10.6697 -0.864584 -4.5627 -0.915261 -5.00539 -161.461 -10.157 -53.4766 -3.45763 -12.4124 -3.4596 -17.6045 332.551 34.4092 112.807 11.0866 28.6321 11.4246 38.918 -57.8939 -233.058 -0.0208266 -0.0197809 -0.14811 0.302094 -0.0882617 0.0481863 -0.364632 -0.0948567 -0.145144 -0.127019 -0.0786111 -0.820104 -0.119698 -0.371635 -0.205465 -0.269523 5.5606 0.497133 1.82977 0.62181 1.00381 11.4053 1.72685 3.89853 1.40843 2.28027 6.41449 0.62929 1.80179 0.160074 1.14549 -4.83705 -0.848688 -1.82467 -0.267616 -1.13447 -0.297842 -0.751159 -26.1764 -2.58541 -10.8491 -0.841024 -4.43839 -0.890305 -5.02579 -156.104 -9.86772 -51.6985 -3.35939 -12.0635 -3.36115 -17.0166 322.471 33.4556 109.393 10.7793 27.8339 11.108 37.7433 -57.1839 -231.84 -0.369261 0.34607 -1.19045 -1.61203 -1.20337 1.19044 -6.47175 -0.327745 -2.25701 -0.346331 -1.42878 15.1111 0.187024 4.80614 0.104323 2.90833 45.5847 -3.17259 15.0008 -2.4211 8.08752 -57.5023 -3.58222 -20.3099 -3.70293 -12.8927 88.5495 0.528281 29.0271 0.301078 17.6372 -85.2293 -2.94786 -29.3142 -1.05641 -3.15088 -1.04907 -10.347 492.428 4.10205 159.219 1.35879 2.46595 1.35262 49.7491 -1307.49 57.9396 -432.885 17.9949 44.2099 18.2026 -142.271 -1539.71 -66.6103 -534.027 -22.4913 -69.3001 -23.5925 -192.031 -998.18 -1863.88 -0.355141 0.346834 -1.16713 -1.55999 -1.18792 1.16338 -6.26022 -0.318776 -2.18376 -0.336808 -1.38274 14.9214 0.18202 4.74927 0.101769 2.87365 44.5202 -3.08556 14.6516 -2.35468 7.90353 -55.7947 -3.48438 -19.7096 -3.60166 -12.5133 86.7787 0.517651 28.4503 0.295581 17.2854 -82.602 -2.86722 -28.4136 -1.02752 -3.06429 -1.02038 -10.031 483.846 3.9923 156.494 1.32244 2.40504 1.31643 48.9324 -1275.32 56.3493 -422.248 17.5004 42.9964 17.7027 -138.784 -1495.32 -64.7915 -518.665 -21.8773 -67.4055 -22.9485 -186.529 -968.338 -1796.39 -0.0215377 -0.0363282 -0.0470914 0.395114 0.0115971 -0.370283 -0.378391 -0.040869 -0.121035 -0.0144568 -0.0670486 -1.62125 -0.222133 -0.508947 -0.132236 -0.284926 1.86038 0.332908 0.516442 -0.227038 0.179691 14.8493 -0.852569 5.1775 -0.911112 3.22152 -1.01 1.59057 -0.743282 1.04201 -0.699287 -4.90427 -0.352737 -1.59514 -0.125218 -0.127768 -0.120901 -0.499898 -52.9508 -4.79081 -16.9859 -1.69369 -2.85947 -1.62811 -5.19327 -56.1247 -6.83679 -16.6636 -2.52594 4.50194 -2.48014 -4.33803 419.386 -14.2174 144.241 -5.70043 -15.6311 -5.46106 51.147 -56.2725 -298.556 -0.0230493 -0.0406178 -0.0407753 0.379449 0.0202454 -0.362773 -0.385942 -0.0397557 -0.123739 -0.0140956 -0.0688614 -1.69014 -0.216007 -0.532867 -0.128636 -0.299932 1.70694 0.323186 0.467854 -0.221296 0.153907 14.3476 -0.829951 5.00381 -0.886666 3.11397 -1.30844 1.54601 -0.831724 1.01235 -0.745666 -4.92267 -0.343126 -1.60275 -0.121801 -0.124564 -0.117608 -0.503579 -53.9291 -4.65868 -17.3323 -1.64698 -2.78163 -1.58322 -5.32298 -52.4978 -6.63724 -15.5049 -2.45233 4.38837 -2.40798 -3.98129 406.038 -13.8428 139.666 -5.54874 -15.2134 -5.31612 49.5353 -56.0331 -298.612 0.0920054 0.13012 0.47382 -0.993237 -0.26301 0.224167 1.61097 -0.0156702 0.484438 -0.021948 0.293795 5.50623 0.143833 1.76097 0.0437682 1.06379 -20.1225 -0.770865 -6.81709 -0.589282 -3.99771 -38.9835 1.82297 -11.9549 0.345409 -7.50742 18.1241 0.85049 7.32859 -0.788355 4.42988 21.0465 -0.106192 6.57847 -0.026169 -0.151132 -0.054601 1.9023 173.228 3.07216 56.2392 0.920851 0.975822 0.948382 17.7994 642.511 18.0508 216.672 5.77611 14.4894 5.79927 73.738 -1148.79 23.613 -365.601 7.1688 -2.38561 8.12137 -108.871 244.098 1123.51 0.0922432 0.133241 0.453647 -0.959054 -0.266689 0.221793 1.59031 -0.0151276 0.479089 -0.0211962 0.290594 5.49331 0.139972 1.75887 0.0426925 1.06243 -19.4118 -0.74816 -6.57701 -0.57145 -3.85602 -37.7666 1.77592 -11.5774 0.338739 -7.27082 17.9931 0.826959 7.24979 -0.765735 4.38226 20.6695 -0.102316 6.46563 -0.0251146 -0.145708 -0.0527369 1.87321 171.327 2.98959 55.6503 0.896206 0.951625 0.922964 17.6314 621.382 17.5215 209.556 5.60648 14.0553 5.6292 71.3221 -1114.16 23.0303 -354.522 6.9983 -2.25979 7.9228 -105.528 239.107 1102.71 -0.0121168 -0.0103374 -0.0910231 0.170798 -0.0535283 0.0358774 -0.218271 -0.0039069 -0.100102 -0.111742 -0.0535882 -0.461075 0.00793672 -0.251711 -0.480154 -0.174322 3.41667 0.0812552 1.03205 0.370319 0.54054 6.49024 1.79153 2.07549 0.955244 1.06925 3.70925 -1.44055 0.890905 -1.48106 0.530035 -2.92264 -0.0359677 -1.21892 0.00213531 -0.998097 0.00570479 -0.567135 -15.039 0.169979 -7.12198 0.0570487 -10.3226 0.0346838 -3.76743 -96.4308 -1.6162 -30.2297 -0.70001 -7.15007 -0.905841 -8.8242 185.222 34.8773 60.1619 11.166 18.814 11.4718 18.9307 -34.7087 -138.48 -0.0124254 -0.0116073 -0.0871411 0.164695 -0.0495079 0.0341641 -0.217955 -0.0038061 -0.09925 -0.108681 -0.053267 -0.481745 0.00771386 -0.255912 -0.466927 -0.176216 3.29646 0.0789394 0.994855 0.359938 0.520238 6.28448 1.74165 2.0093 0.928557 1.03433 3.51759 -1.40084 0.836465 -1.44036 0.497405 -2.89264 -0.0350373 -1.20225 0.00205399 -0.970751 0.00552595 -0.557185 -15.341 0.165206 -7.1648 0.0554464 -10.0382 0.0337 -3.74347 -93.2794 -1.57021 -29.2307 -0.680198 -6.9497 -0.880347 -8.52483 179.599 33.9064 58.3306 10.855 18.2885 11.1524 18.3508 -34.2005 -137.289 -0.0797852 -0.101492 -0.44906 0.733005 -0.260954 0.237881 -1.42718 0.0815292 -0.519399 0.0518018 -0.319247 -4.33366 -0.13713 -1.48494 -0.153516 -1.05863 18.4056 0.442915 6.60046 0.223445 3.89272 28.0414 -4.0488 10.0021 -2.66899 6.21319 17.0975 1.17912 6.10777 0.920682 3.71127 -19.0201 0.689671 -6.74426 0.270589 0.410603 0.219436 -2.51962 -137.081 -2.90125 -46.5826 -0.974375 -3.26846 -0.977411 -16.1397 -567.348 -10.3011 -198.946 -3.53303 -5.93168 -3.53977 -72.9583 805.815 -68.7484 282.748 -24.337 -44.3153 -23.0869 104.684 -224.945 -973.058 -0.0807165 -0.106116 -0.429322 0.705902 -0.241972 0.227176 -1.41547 0.0791302 -0.514361 0.0501573 -0.316114 -4.36947 -0.133422 -1.4959 -0.149435 -1.06066 17.7456 0.429703 6.36737 0.216194 3.75418 27.1343 -3.94098 9.68084 -2.5984 6.0139 16.2344 1.14385 5.80813 0.893291 3.52987 -18.7396 0.669322 -6.64024 0.262658 0.397372 0.212901 -2.47788 -136.551 -2.82279 -46.3842 -0.948001 -3.18151 -0.950963 -16.0586 -548.543 -9.99632 -192.401 -3.42887 -5.74553 -3.43525 -70.5899 780.996 -66.927 274.068 -23.6935 -43.1517 -22.4773 101.492 -220.896 -958.328 0.0199302 0.0346697 0.0309967 -0.338026 0.0358886 0.326401 0.349718 0.0755207 0.103651 0.0572637 0.055606 1.48371 -0.0917556 0.472456 -0.0862093 0.277955 -1.31388 -1.14008 -0.479225 -1.13387 -0.265391 -12.9011 -1.04357 -4.18838 -0.546603 -2.71757 -2.30207 0.0145673 -1.1212 -0.291268 -0.839638 4.5437 0.657434 1.4086 0.244589 0.502359 0.238902 0.398166 46.7801 -1.89733 15.1402 -0.620048 -1.78034 -0.620397 4.7318 42.6631 25.0571 15.1551 8.57577 24.9091 7.93676 5.70084 -369.913 -23.8228 -121.649 -9.01986 -13.0985 -7.83182 -39.4358 52.3088 264.647 0.0208946 0.0373824 0.0262718 -0.325244 0.0289832 0.319523 0.353061 0.0734824 0.10517 0.0557511 0.0567346 1.51906 -0.0891318 0.484889 -0.0837329 0.285591 -1.19279 -1.10771 -0.437526 -1.10175 -0.240798 -12.4775 -1.01251 -4.05005 -0.530007 -2.62844 -2.04032 0.0144101 -1.02391 -0.282849 -0.776494 4.5298 0.639684 1.40731 0.237987 0.489076 0.232458 0.399982 47.0751 -1.84306 15.2519 -0.602324 -1.72918 -0.602649 4.77832 39.626 24.3457 14.1126 8.33259 24.2035 7.71145 5.3325 -358.384 -23.1212 -117.847 -8.75414 -12.7075 -7.59984 -38.1961 51.8219 262.96 0.160356 0.138061 1.04563 -0.325422 -0.695998 -0.399059 2.65142 -0.00901065 0.902845 -0.0244075 0.542426 5.93656 0.0240234 2.03578 -0.0949323 1.21866 -46.2697 -0.950489 -15.407 -0.481572 -9.23771 -11.7432 -1.17166 -4.00607 -1.39305 -2.43416 48.9346 -3.08929 16.8056 -1.17901 10.1092 32.8704 -0.0717904 11.1181 -0.0297716 -0.17291 -0.0258975 3.81809 191.281 0.524128 64.9896 0.158611 -1.96573 0.166906 22.5035 1535.78 22.3196 511.758 7.15128 12.5461 7.19073 170.456 -317.922 -22.6533 -107.719 -7.07029 -26.6509 -6.91049 -37.08 362.199 1628.25 0.156219 0.134986 1.01607 -0.315844 -0.678016 -0.387646 2.58069 -0.00876184 0.878745 -0.023729 0.527947 5.78866 0.0233636 1.98491 -0.0922991 1.18822 -44.9783 -0.924261 -14.977 -0.468243 -8.97987 -11.4086 -1.13923 -3.892 -1.35452 -2.36486 47.6283 -3.00412 16.3566 -1.14639 9.83916 31.984 -0.0698079 10.8182 -0.0289498 -0.168096 -0.0251823 3.71503 186.347 0.509732 63.3111 0.154256 -1.91119 0.162322 21.9209 1493.1 21.7037 497.536 6.95395 12.1991 6.99232 165.719 -308.964 -22.0264 -104.685 -6.87454 -25.9138 -6.71917 -36.0361 352.378 1584.46 -0.616003 1.58157 0.682658 -2.48807 -4.09358 -0.866157 -11.0671 -0.899807 -4.11177 -0.882154 -2.65762 67.3433 -0.998163 22.3777 -0.414981 13.5547 -25.711 -6.39842 -7.02182 -3.65554 -3.58467 -94.9305 -15.0461 -30.3724 -13.5068 -21.053 280.421 -1.44347 95.1006 -0.479259 57.5925 -149.543 -8.25957 -53.7998 -2.78216 -8.18698 -2.9369 -20.6099 2145.11 -20.602 713.708 -6.9526 -8.12557 -6.88026 237.048 730.149 123.089 215.077 38.9693 71.1288 40.4246 53.9756 -2720.5 -303.428 -885.773 -114.234 -269.73 -110.374 -280.144 -1797.42 523.273 -0.588789 1.56195 0.642322 -2.39777 -4.01932 -0.830523 -10.6696 -0.874714 -3.96733 -0.857388 -2.5655 65.9945 -0.970217 21.9302 -0.40305 13.2828 -24.5935 -6.21912 -6.69019 -3.55174 -3.39992 -91.8971 -14.6237 -29.3948 -13.1289 -20.3863 274.006 -1.40346 92.9176 -0.464022 56.2683 -144.585 -8.02928 -52.0359 -2.7046 -7.95724 -2.85504 -19.9465 2096.72 -20.025 697.618 -6.75784 -7.89117 -6.68751 231.71 702.254 119.641 206.525 37.8764 69.1106 39.2916 51.5909 -2637.52 -294.918 -858.665 -111.033 -262.187 -107.281 -271.506 -1740.32 550.289 -0.576924 1.04927 -0.186162 -1.18418 -1.56998 -1.09419 -10.125 -0.77395 -3.65241 -0.814929 -2.44306 44.1237 0.0654165 13.8629 0.286253 8.10406 7.57286 -0.557149 2.63981 -0.250245 1.61194 -48.6539 -6.88744 -19.6254 -5.14408 -14.1146 102.377 -1.55854 29.9736 -0.716693 16.2672 -133.263 -7.02935 -46.9171 -2.62174 -7.50838 -2.65074 -17.3239 1391.71 1.37813 446.614 0.435299 6.45815 0.457937 137.576 -231.13 10.7506 -79.4606 3.64223 4.48821 3.73966 -28.1494 -1499.18 -149.757 -572.202 -64.5568 -112.539 -60.441 -241.765 -1559.07 -1080.43 -0.560804 1.01919 -0.180483 -1.15114 -1.52495 -1.06348 -9.8405 -0.75209 -3.54974 -0.791915 -2.37435 42.8679 0.0635681 13.4682 0.278156 7.87324 7.35035 -0.541472 2.56237 -0.243241 1.56466 -47.2878 -6.69297 -19.0738 -4.99885 -13.7176 99.462 -1.51452 29.1193 -0.696497 15.8031 -129.512 -6.8308 -45.5961 -2.54769 -7.29634 -2.57587 -16.8359 1352.19 1.33919 433.931 0.422999 6.27549 0.444997 133.667 -224.425 10.4481 -77.1574 3.53978 4.36275 3.63443 -27.3346 -1456.99 -145.529 -556.094 -62.7339 -109.361 -58.7343 -234.955 -1515.14 -1050.61 -0.0279531 -0.0196147 -0.244717 -0.201123 0.247306 0.271902 -0.46827 -0.110174 -0.169744 -0.129781 -0.095515 -0.822957 -0.308478 -0.309951 -0.338323 -0.174185 10.377 -0.353644 3.49558 -1.04489 2.24601 -6.87491 -2.6383 -2.69311 -3.96491 -1.57571 -17.7978 4.99313 -6.30902 1.48135 -3.51715 -5.91459 -0.931466 -2.08875 -0.341088 -1.09928 -0.342504 -0.775464 -26.4029 -6.66646 -9.57555 -2.34651 -7.31423 -2.38262 -3.71893 -329.519 7.13921 -110.674 1.79857 21.5138 2.13564 -37.4205 -176.515 -45.7658 -65.8602 -16.7278 -68.4769 -15.3812 -26.5251 -66.4935 -275.456 -0.0263204 -0.0168437 -0.240278 -0.193897 0.23686 0.265853 -0.448191 -0.107183 -0.162674 -0.126251 -0.0914303 -0.752278 -0.300105 -0.285399 -0.329125 -0.159731 10.1421 -0.343917 3.41634 -1.01633 2.19452 -6.65819 -2.56651 -2.60992 -3.85717 -1.52682 -17.1803 4.8579 -6.09286 1.44139 -3.39457 -5.69193 -0.906184 -2.01129 -0.331831 -1.06938 -0.333209 -0.747455 -24.6422 -6.48552 -8.9671 -2.28283 -7.11537 -2.31796 -3.50144 -321.57 6.9427 -108.003 1.7488 20.9256 2.07677 -36.5161 -171.21 -44.5205 -63.9005 -16.2727 -66.6163 -14.9627 -25.7471 -64.1648 -264.543 +42 -0.297228 0.0441832 -1.69312 -1.29145 0.280381 1.56402 -5.2619 -0.150343 -1.80871 0.0376229 -1.20061 1.9592 -0.1026 0.537064 0.146848 0.22257 63.59 -1.64247 20.7891 -0.316759 11.3859 -49.7169 3.6568 -16.9192 0.408303 -10.0264 -20.0724 -0.447884 -5.47719 0.793978 -2.97996 -69.94 -1.3998 -23.8205 -0.494918 0.255033 -0.447978 -8.28961 64.0172 -2.20575 18.8433 -0.795789 3.18929 -0.74725 4.58296 -1790.51 25.304 -590.11 8.57426 -0.0594822 10.6441 -192.42 -1436.24 66.2426 -487.345 21.4525 2.41534 22.9689 -167.746 -826.559 -2296.32 -0.287122 0.0475985 -1.65042 -1.25167 0.264906 1.523 -5.0998 -0.146145 -1.75315 0.0366414 -1.16405 2.00522 -0.0997218 0.555651 0.142877 0.236546 61.9105 -1.59644 20.2406 -0.307256 11.0871 -48.265 3.55656 -16.4253 0.397941 -9.73344 -19.2396 -0.435147 -5.23261 0.772567 -2.84149 -67.86 -1.36073 -23.113 -0.481113 0.248498 -0.435469 -8.04405 64.4121 -2.14386 19.0447 -0.773477 3.10303 -0.72628 4.69762 -1742.51 24.5925 -574.297 8.33301 -0.0721064 10.3459 -187.269 -1395.06 64.4277 -473.376 20.8648 2.36615 22.3395 -162.94 -802.419 -2225.07 0.002042 0.00353415 0.00359842 -0.035726 0.00128729 0.0347127 0.0373907 -0.100798 0.0233693 -0.134605 0.0177085 0.154011 -0.0316157 0.0260259 -0.107127 -0.0235222 -0.139226 1.26362 -0.0855115 1.38725 -0.117562 -1.3541 1.1233 -0.769396 0.137008 -0.495229 -0.0725031 2.99623 0.293022 1.68325 0.310607 0.504328 -0.897552 0.265807 -0.312546 -1.1985 -0.317809 0.157225 4.91183 -0.662727 1.10666 -0.277316 -2.24908 -0.286029 0.00479512 4.13492 -25.3085 2.16273 -8.57207 -27.7876 -8.27876 1.24564 -38.5778 21.0319 -18.9592 7.51657 2.36302 6.87886 -10.671 6.01995 29.1809 0.00220398 0.00395148 0.00300714 -0.0342689 0.00042699 0.0340247 0.0383024 -0.0979919 0.0233763 -0.130857 0.0176152 0.160568 -0.0307286 0.0289215 -0.104144 -0.0206922 -0.125515 1.22867 -0.0798509 1.34886 -0.11229 -1.30768 1.09238 -0.745065 0.133376 -0.479641 -0.0427685 2.91322 0.294159 1.63663 0.307567 0.50771 -0.872567 0.264274 -0.303846 -1.16513 -0.308961 0.154843 5.00313 -0.644131 1.15198 -0.269552 -2.18644 -0.278025 0.0301083 3.82288 -24.6086 2.03684 -8.335 -27.0187 -8.04981 1.18905 -37.3393 20.4529 -18.3765 7.30964 2.30066 6.6896 -10.3556 6.00781 29.2319 -0.300339 0.103654 -1.50326 -1.32481 -0.378807 1.54415 -5.4479 -0.129611 -1.75208 -0.12122 -1.0513 4.5021 -0.00363701 1.58402 0.0391499 1.09934 53.2842 -1.18747 18.0679 -0.781967 9.86271 -50.8922 0.362877 -15.9632 -0.402245 -9.18923 27.4186 -0.320833 9.30617 -0.105576 5.63457 -74.1621 -1.29024 -24.1495 -0.376407 -1.18932 -0.40807 -7.66454 146.024 -0.0628497 50.4819 -0.0298669 0.871284 -0.0190839 18.0458 -1416.18 12.8254 -477.863 7.50778 8.74088 5.55184 -163.101 -1466.7 1.82903 -470.189 1.10123 -13.4646 1.01682 -144.523 -897.534 -2162.86 -0.291025 0.103484 -1.46443 -1.28629 -0.372916 1.50319 -5.2891 -0.126028 -1.70088 -0.117876 -1.02056 4.43661 -0.00351944 1.55992 0.0381128 1.08085 51.869 -1.1544 17.5878 -0.760211 9.60159 -49.458 0.353454 -15.5124 -0.390735 -8.92932 26.8308 -0.311611 9.1058 -0.10239 5.51304 -72.0464 -1.25461 -23.4598 -0.365999 -1.15654 -0.396794 -7.44512 143.277 -0.0607392 49.5171 -0.0289233 0.848182 -0.0184296 17.6911 -1378.22 12.4635 -465.053 7.29881 8.49496 5.39632 -158.727 -1425.81 1.78832 -457.067 1.07437 -13.0869 0.992199 -140.481 -872.207 -2099.12 -0.000807287 -0.00208289 0.00920115 0.0226492 -0.17175 0.0768311 -0.014296 -0.00933661 -0.00283323 -0.0391325 -0.00547169 -0.0948729 -0.0305546 -0.023078 -0.198629 -0.0315293 -0.404868 0.155925 -0.207889 0.322647 -0.0972127 0.817561 -0.45357 0.287277 -0.0515828 0.178535 11.7941 -1.23664 2.61939 -1.03894 1.28138 -0.182455 -0.0779941 -0.0447157 -0.0239837 -0.326949 -0.0258908 -0.00431718 -3.11475 -0.65646 -0.855074 -0.212928 -4.26797 -0.231041 -0.16439 13.2394 -3.37352 6.00089 -1.22714 -6.98774 -1.22778 3.03921 22.2027 -8.17017 7.6935 -3.46504 -0.883763 -3.32372 2.78064 -2.05024 -13.5867 -0.000977421 -0.0025204 0.00944745 0.0216067 -0.166221 0.0744404 -0.0155082 -0.00907999 -0.00329136 -0.0380583 -0.00564442 -0.102888 -0.0297133 -0.0259894 -0.193164 -0.0327938 -0.404555 0.151599 -0.205785 0.313713 -0.0967239 0.787437 -0.441117 0.276803 -0.0502132 0.172049 11.4416 -1.20256 2.53802 -1.01033 1.24052 -0.190838 -0.0758504 -0.0479602 -0.0233247 -0.317974 -0.025179 -0.00569495 -3.25722 -0.638385 -0.907702 -0.207065 -4.15055 -0.224679 -0.185317 13.1098 -3.27993 5.91416 -1.1931 -6.79427 -1.19374 2.98182 21.4529 -7.94586 7.43506 -3.36984 -0.860351 -3.23239 2.68822 -2.1057 -13.9532 0.167575 0.025265 0.962233 0.418915 0.577961 -1.18972 2.84728 -0.0473664 1.00917 0.00228152 0.562052 1.06558 0.0207463 0.356684 -0.0825822 0.0277839 -40.0667 -2.09671 -12.6402 -0.766852 -7.13559 15.1066 0.545466 4.8784 0.255095 2.94486 -40.981 -0.58693 -13.1738 -0.472245 -8.33361 36.3158 -0.397726 12.6229 -0.138097 0.0442188 -0.127827 4.56139 34.2118 0.448459 11.4397 0.160578 -1.77216 0.159023 3.89432 1250.79 45.574 402.867 14.8383 18.2648 14.6462 125.312 408.88 11.8965 133.582 1.96032 6.06779 2.91909 42.7187 411.816 1399.83 0.162101 0.022354 0.937959 0.405559 0.565735 -1.15825 2.76168 -0.0460694 0.978988 0.00220362 0.545124 0.988498 0.0201725 0.330935 -0.0803534 0.0174288 -39.0113 -2.03936 -12.3082 -0.746048 -6.94876 14.6584 0.529989 4.73329 0.247733 2.85727 -39.9849 -0.571249 -12.8552 -0.459696 -8.1308 35.2556 -0.386836 12.2553 -0.134316 0.0428751 -0.124327 4.42911 32.2411 0.436056 10.7815 0.156138 -1.72434 0.154625 3.67247 1217.38 44.3273 392.119 14.4324 17.7686 14.2456 121.977 397.051 11.5608 129.713 1.90333 5.89473 2.83588 41.4783 399.973 1357.94 -0.0218958 -0.0187539 -0.168987 0.341584 -0.103715 0.0543688 -0.395441 -0.0438996 -0.149779 0.0139632 -0.0556207 -0.845273 -0.107152 -0.324746 0.157883 -0.136061 6.28873 0.141011 2.04982 -0.19651 0.997468 12.84 -0.633547 4.4636 -0.104638 2.48614 7.32996 -0.000997114 2.48842 0.447554 1.52955 -5.30032 -0.396345 -1.9293 -0.150114 0.11818 -0.149184 -0.75575 -27.7401 -2.3152 -10.1783 -0.806127 3.39849 -0.812454 -4.03776 -176.028 -3.28256 -57.9292 -0.656165 3.17521 -0.955202 -18.8338 362.505 -10.8904 124.383 -3.98817 -0.507182 -3.68691 43.8717 -62.9858 -253.655 -0.0226587 -0.0215495 -0.161475 0.329308 -0.0953676 0.0513292 -0.396705 -0.0427348 -0.149726 0.0135391 -0.0565556 -0.893466 -0.104237 -0.339662 0.153491 -0.146678 6.06234 0.136543 1.97552 -0.191566 0.959044 12.4327 -0.61661 4.32277 -0.102423 2.40684 6.93163 -0.00106284 2.35426 0.434982 1.4479 -5.26251 -0.385823 -1.91241 -0.146114 0.114573 -0.14521 -0.747136 -28.5184 -2.25221 -10.4129 -0.78419 3.30395 -0.79034 -4.09868 -170.189 -3.18128 -56.0015 -0.63462 3.09647 -0.925268 -18.2029 351.519 -10.6001 120.622 -3.88152 -0.505688 -3.58856 42.5515 -62.2137 -252.329 0.358498 -0.33504 1.15188 1.55417 1.23261 -1.17997 6.28353 0.291472 2.08274 0.316597 1.2706 -14.6273 -0.220887 -5.15093 -0.151344 -3.29428 -44.1061 2.33749 -14.1144 2.08738 -7.47751 55.4394 2.65091 19.3857 3.11975 12.3837 -90.6766 -3.00105 -30.0066 -1.90677 -18.5002 82.7524 2.62714 27.5076 0.912067 2.88646 0.928381 9.0894 -476.639 -4.83436 -164.92 -1.67709 -3.47836 -1.62324 -59.0696 1265.06 -42.0685 411.198 -12.8835 -37.8994 -12.7948 130.299 1484.48 49.8836 511.38 17.541 58.7714 18.1829 181.76 969.181 1813.29 0.344882 -0.335581 1.12915 1.50412 1.21548 -1.15292 6.07896 0.283491 2.01483 0.307888 1.22923 -14.4394 -0.214963 -5.08094 -0.147502 -3.24686 -43.0729 2.27315 -13.7862 2.03005 -7.30824 53.7954 2.57834 18.813 3.03432 12.0196 -88.8159 -2.92322 -29.3924 -1.85762 -18.1186 80.2085 2.55522 26.6614 0.887106 2.8071 0.90298 8.80931 -468.24 -4.70468 -161.959 -1.63209 -3.38971 -1.57969 -57.973 1233.88 -40.9093 401.093 -12.5279 -36.8577 -12.4417 127.117 1441.72 48.5187 496.677 17.0614 57.163 17.6857 176.551 940.269 1748.04 -0.00324267 -0.00865505 0.0114402 0.0371357 -0.190696 0.0816288 -0.0576393 0.0187501 -0.027195 0.0458922 -0.0203082 -0.385403 -0.0370636 -0.160187 0.0996711 -0.112314 -0.475971 -0.812874 -0.0723877 -1.20423 0.00145531 1.3899 1.41324 0.459199 0.463285 0.278469 13.8474 -0.0509578 4.97964 0.0709424 3.36904 -0.749855 0.160336 -0.31899 0.0459093 0.39276 0.0544237 -0.152997 -12.5786 -0.800138 -4.87842 -0.301141 2.14135 -0.276049 -2.08469 14.6098 16.5223 3.13492 5.84781 24.4742 5.54995 -0.086302 39.2002 26.8083 13.0038 8.75371 8.87531 8.91707 4.27715 -8.61984 -55.9516 -0.00362431 -0.00959877 0.0122392 0.0350618 -0.183372 0.0787223 -0.0600779 0.0182212 -0.0277951 0.0446028 -0.0205648 -0.400155 -0.0360454 -0.164237 0.0968712 -0.114311 -0.485391 -0.790298 -0.0780083 -1.17078 -0.00322755 1.33156 1.37356 0.439848 0.450147 0.266749 13.3882 -0.0495787 4.81635 0.0688303 3.26034 -0.763622 0.155813 -0.321738 0.0446119 0.381725 0.052888 -0.152668 -12.7764 -0.778156 -4.92565 -0.292859 2.08119 -0.268464 -2.0879 14.663 16.0634 3.20256 5.68541 23.7943 5.39582 -0.0312099 37.7381 26.0557 12.5178 8.50792 8.62369 8.66671 4.11647 -8.67668 -56.2645 -0.10361 -0.14218 -0.606956 1.02895 1.14739 -0.524567 -1.81072 0.0282349 -0.625083 0.0535592 -0.40105 -5.99911 -0.247081 -2.28392 -0.0167688 -1.46193 25.8088 0.234112 8.84995 0.115921 5.39175 40.3971 -3.5828 12.7016 -1.13325 8.31526 -78.396 -2.08163 -26.0204 0.228751 -15.2556 -23.6413 0.211696 -8.08918 0.0811889 0.420931 0.0929777 -2.80293 -188.554 -5.2342 -68.8422 -1.76527 -0.417334 -1.76954 -26.9224 -824.421 -7.07178 -280.285 -2.93818 -4.9491 -1.96967 -96.9842 1190.56 -57.758 385.055 -18.6191 -12.765 -20.6514 118.322 -274.106 -1247 -0.103097 -0.143941 -0.584097 0.994731 1.12463 -0.513191 -1.78076 0.0273561 -0.614554 0.0519429 -0.394086 -5.95104 -0.240303 -2.26004 -0.0164265 -1.44511 24.9611 0.226608 8.56037 0.111546 5.21551 39.1596 -3.48586 12.3097 -1.10406 8.06001 -76.5202 -2.02358 -25.399 0.221885 -14.8932 -23.1596 0.205002 -7.92325 0.0786423 0.408132 0.0900895 -2.74497 -185.778 -5.09057 -67.7513 -1.71681 -0.408305 -1.72095 -26.4489 -798.671 -6.85353 -271.546 -2.84922 -4.78645 -1.90801 -93.9703 1155.13 -56.2073 373.558 -18.1233 -12.4576 -20.0976 114.759 -267.997 -1221.13 0.0580814 0.0377349 0.508309 0.431612 -0.488067 -0.575465 1.0276 -0.247229 0.33364 0.0564016 0.177311 1.59336 -0.0980136 0.498324 0.405536 0.257072 -19.1742 -2.45184 -6.68829 0.0157646 -4.57141 16.4128 7.31691 5.4348 4.93888 2.8933 34.1582 6.80844 11.095 7.22187 6.30696 13.6777 -2.19142 4.48799 -0.75777 0.524461 -0.726912 1.4487 51.0427 -2.10381 16.3208 -0.752092 8.73798 -0.582155 4.98306 542.058 46.6734 186.837 16.4497 0.68073 15.7882 66.5654 468.509 141.25 155.723 48.2727 95.6175 48.1674 51.3761 161.95 597.848 0.0554167 0.0341331 0.496494 0.417407 -0.470392 -0.560735 0.989774 -0.240403 0.32126 0.0547936 0.170498 1.49433 -0.0953083 0.466188 0.394233 0.238921 -18.6862 -2.38414 -6.51752 0.0151001 -4.45378 15.9157 7.114 5.27003 4.80184 2.80449 33.067 6.61991 10.7391 7.0217 6.10298 13.2158 -2.13092 4.33586 -0.736848 0.509528 -0.706841 1.39921 48.4505 -2.04574 15.4751 -0.731331 8.49446 -0.566094 4.7133 527.862 45.3847 181.938 15.9955 0.666208 15.3522 64.8153 454.729 137.333 151.14 46.9341 92.9645 46.8317 49.8625 156.728 576.973 -0.121445 -0.149025 -0.786333 0.899701 1.33491 -0.373291 -2.1665 0.0367145 -0.698537 0.0149603 -0.374382 -6.33452 -0.239291 -2.17415 -0.133758 -1.28524 32.2786 0.436132 11.4147 0.28697 6.86336 34.4265 -0.345709 10.8809 0.027588 6.64685 -88.6904 4.2679 -29.2286 2.39308 -17.4322 -28.8472 0.276208 -9.43297 0.153341 0.0596147 0.111047 -3.05386 -200.076 -5.05486 -68.0668 -1.60589 -2.87742 -1.68992 -23.5748 -995.49 -11.0591 -345.762 -3.13653 -8.24765 -3.95003 -124.818 989.379 4.27461 320.34 -3.59711 8.94891 0.904643 100.782 -341.016 -1455.43 -0.121552 -0.153111 -0.756489 0.867268 1.31092 -0.367498 -2.13722 0.035542 -0.689517 0.0143141 -0.37032 -6.33123 -0.232763 -2.17147 -0.130242 -1.28427 31.2186 0.423008 11.043 0.277848 6.63933 33.3289 -0.340903 10.5307 0.023141 6.4327 -86.6642 4.14681 -28.5632 2.32471 -17.0362 -28.3203 0.26718 -9.26316 0.148612 0.0559112 0.107466 -3.00025 -198.143 -4.91695 -67.3876 -1.56209 -2.80167 -1.6438 -23.3261 -964.502 -10.7313 -335.042 -3.04269 -7.99507 -3.83347 -120.977 959.214 4.06478 310.53 -3.5312 8.63044 0.846557 97.6668 -333.98 -1428.62 0.00314333 0.00546419 0.00563556 -0.0544396 -9.86402e-05 0.0530594 0.055134 -0.0651116 0.00288714 -0.0934076 0.00254943 0.233716 0.0715524 0.0766704 -0.144511 0.028982 -0.240058 0.654884 -0.0383139 0.811523 -0.0409241 -2.07796 1.52029 -0.38 0.621466 -0.325264 0.0220724 -2.014 -0.0110459 0.0344931 -0.0334815 0.716232 -0.559265 0.106239 -0.209667 -0.80249 -0.221517 -0.054862 7.36755 1.49327 2.43133 0.467428 -3.00872 0.475902 0.79326 7.80822 -14.3129 1.69569 -4.12648 -17.7432 -3.95486 -0.098331 -59.5834 28.4639 -13.958 11.534 11.4641 10.1281 -0.612995 8.245 41.6983 0.00329029 0.00587966 0.00488269 -0.0524037 -0.00100745 0.0519231 0.0556176 -0.0632901 0.0034863 -0.0907959 0.00289143 0.239038 0.0695723 0.0784846 -0.140478 0.0305476 -0.220333 0.636761 -0.0328704 0.789029 -0.0371298 -2.01017 1.4783 -0.366064 0.604387 -0.314129 0.0519669 -1.95792 -0.000538896 0.0335817 -0.0264106 0.71367 -0.543619 0.109131 -0.203801 -0.780052 -0.215321 -0.0513453 7.40896 1.45195 2.44593 0.454494 -2.92475 0.462734 0.798686 7.30545 -13.9168 1.55271 -4.01236 -17.2514 -3.8455 -0.127958 -57.7348 27.6779 -13.5053 11.2154 11.1492 9.84847 -0.573975 8.16506 41.4141 0.102548 0.0878974 0.650274 -0.301289 0.309698 -0.651105 1.69686 -0.022672 0.615561 -0.0382918 0.400618 3.78814 0.0356621 1.41817 -0.112013 0.98591 -28.7658 -0.936566 -9.67068 -0.418044 -5.81822 -10.8678 1.97299 -3.79685 1.362 -2.17158 -21.7284 -1.62801 -6.22851 -1.04547 -3.52482 21.0416 -0.185643 7.42912 -0.0646294 -0.297994 -0.0615637 2.75311 122.149 0.771024 44.0586 0.262424 -2.35863 0.256814 16.9113 954.691 21.5248 320.164 7.03423 10.4252 7.11568 108.036 -294.184 34.225 -101.29 9.94695 23.1947 10.7659 -35.7851 231.886 1041.87 0.100205 0.0867288 0.631067 -0.291934 0.299115 -0.632447 1.65409 -0.0220464 0.599932 -0.0372264 0.390382 3.71067 0.0346831 1.38807 -0.108896 0.96414 -27.9447 -0.910692 -9.39471 -0.406422 -5.65219 -10.5494 1.9189 -3.68589 1.32474 -2.1079 -21.0577 -1.58305 -6.03282 -1.01644 -3.41318 20.4949 -0.180521 7.23544 -0.0628461 -0.289698 -0.0598647 2.68093 119.362 0.749857 43.0374 0.255219 -2.29299 0.249764 16.5097 927.756 20.9302 311.133 6.83991 10.1357 6.91912 104.989 -285.736 33.287 -98.385 9.67456 22.5606 10.4709 -34.7608 225.77 1015.01 0.31951 -1.2273 -1.3762 2.81154 5.06228 -0.251239 5.71093 0.578453 1.90936 0.698716 1.17948 -52.3543 0.499216 -17.4317 0.158515 -10.1654 52.0116 3.29603 15.1546 2.94606 6.88691 107.269 16.5681 34.6629 10.9829 22.7954 -346.72 1.69192 -112.963 4.11397 -66.816 77.0349 5.29132 25.8012 1.98123 6.42069 1.92997 8.65994 -1668.67 10.1456 -555.929 3.36715 2.83574 3.36513 -185.108 -1478.76 -65.873 -453.699 -20.3561 -59.4482 -20.4853 -126.744 3074.05 334.575 1007.44 122.928 222.967 120.873 321.879 925.114 -1715.8 0.29897 -1.22099 -1.31355 2.70912 4.967 -0.257772 5.44759 0.562188 1.82113 0.678949 1.12537 -51.4942 0.484978 -17.1457 0.15359 -10.0021 50.1081 3.20193 14.5782 2.86141 6.59838 103.834 16.1027 33.5464 10.6738 22.0679 -338.671 1.64503 -110.352 3.99814 -65.2764 73.9553 5.14258 24.7686 1.92566 6.23913 1.87577 8.31228 -1635.02 9.85585 -544.724 3.2709 2.74581 3.26894 -181.38 -1429.06 -63.9956 -438.176 -19.7743 -57.7441 -19.8998 -122.219 2980.14 325.185 976.584 119.48 216.699 117.483 311.955 890.981 -1716.03 0.483302 -0.874348 0.140271 0.963251 1.54787 0.814532 8.48304 0.578188 3.03189 0.663538 2.00935 -36.7616 -0.0423134 -11.7648 -0.293917 -6.97962 -5.69981 -0.217344 -1.48798 0.39232 -0.637902 39.5828 5.52505 16.1816 4.24015 11.3817 -100.921 0.979577 -30.8045 -0.338948 -17.2616 111.657 5.27303 39.0627 1.9483 6.12203 2.01601 14.3053 -1159.43 -0.891889 -376.594 -0.275382 -6.54603 -0.295034 -118.964 173.899 4.86528 49.6325 1.62346 -7.52961 1.9686 10.8553 1219.73 120.229 469.962 50.9132 92.6904 47.4465 200.612 1306.32 921.609 0.470043 -0.848691 0.135386 0.936963 1.50266 0.79196 8.24683 0.56187 2.94739 0.644818 1.95328 -35.7029 -0.0411177 -11.4257 -0.285593 -6.77838 -5.52002 -0.21106 -1.43967 0.381382 -0.616064 38.4835 5.36925 15.7308 4.12061 11.0641 -98.0217 0.951946 -29.9178 -0.32925 -16.764 108.532 5.1242 37.9692 1.8933 5.94929 1.9591 13.9046 -1126.25 -0.866685 -365.812 -0.2676 -6.36067 -0.286696 -115.555 168.604 4.72489 48.1027 1.57657 -7.31985 1.912 10.5059 1185.66 116.839 456.815 49.4771 90.0767 46.1082 194.989 1269.68 897.108 -0.00803692 -0.00715738 -0.0596034 0.119473 -0.0333895 0.0196725 -0.137304 0.0307804 -0.0521029 0.0874871 -0.02618 -0.319673 -0.031185 -0.138049 0.159807 -0.0709008 2.51169 -0.27795 0.877937 -0.826745 0.545227 4.08649 -1.69466 1.51473 -1.00055 0.888794 2.38303 -0.708394 0.763849 -0.0255293 0.534927 -1.74561 0.259498 -0.635935 0.0849472 0.737594 0.0951249 -0.248463 -10.4716 -0.674674 -4.17283 -0.19839 3.45011 -0.205322 -1.85135 -79.5923 5.79754 -27.4065 1.95061 17.347 1.91875 -9.72639 104.944 -28.6881 37.6808 -9.92929 -16.8061 -9.65276 14.3178 -19.6888 -87.6105 -0.00819137 -0.00791588 -0.0570555 0.11548 -0.0308921 0.0185785 -0.136726 0.0299443 -0.0517416 0.0851106 -0.026107 -0.331587 -0.0303456 -0.141178 0.155463 -0.0731193 2.4239 -0.27048 0.847559 -0.804447 0.526464 3.96281 -1.64886 1.46934 -0.973559 0.862075 2.26093 -0.689231 0.72393 -0.024917 0.508833 -1.72484 0.252449 -0.627573 0.0826394 0.717558 0.092541 -0.244704 -10.6323 -0.656513 -4.20817 -0.193055 3.35633 -0.1998 -1.85082 -77.0181 5.64173 -26.5245 1.89819 16.8792 1.86718 -9.41621 101.878 -27.9129 36.5853 -9.66097 -16.3528 -9.39189 13.9047 -19.3793 -86.7031 +43 -0.197456 0.0117157 -1.04285 -0.649434 -0.688545 1.27186 -3.50207 -0.0167709 -1.21977 -0.0836268 -0.772982 0.501374 -0.0276605 -0.00981847 -0.24522 -0.0491045 39.1401 0.343482 12.5514 0.150991 6.84072 -25.0252 0.571545 -9.29489 -0.55873 -5.72738 49.627 0.0515346 16.1923 -0.436055 9.64022 -46.5775 -0.193267 -16.0051 -0.0798153 -0.793799 -0.0489058 -5.66796 16.1918 -0.594884 1.57816 -0.263347 -5.29163 -0.270569 -2.06405 -1101.82 -9.84237 -358.544 -3.36694 -6.52688 -1.92575 -113.728 -723.168 8.89304 -260.383 3.30818 -13.5095 3.39551 -99.7468 -550.628 -1594.43 -0.192181 0.0109654 -1.01369 -0.63189 -0.668828 1.23656 -3.40697 -0.0163125 -1.18663 -0.0813239 -0.751962 0.478315 -0.0269013 -0.012625 -0.23846 -0.0496025 38.0528 0.333938 12.2027 0.146754 6.65049 -24.3418 0.555706 -9.04082 -0.543392 -5.5708 48.2315 0.0500776 15.7368 -0.424066 9.36896 -45.3057 -0.187973 -15.568 -0.0776256 -0.771936 -0.0475693 -5.51307 15.5458 -0.578557 1.46814 -0.256111 -5.14574 -0.263133 -2.0293 -1071.28 -9.5695 -348.605 -3.27359 -6.34542 -1.87219 -110.574 -703.349 8.64635 -253.244 3.21646 -13.1382 3.30136 -97.0099 -535.553 -1551.15 -0.0164755 -0.0285346 -0.0261442 0.283599 -0.0320048 -0.273832 -0.301687 0.000902244 -0.102126 -0.0294161 -0.059768 -1.24348 -0.26126 -0.4105 -0.328404 -0.233549 1.0075 0.294229 0.288027 0.347486 0.0651498 10.7485 -0.674509 3.75956 -0.636625 2.42882 2.03857 4.37235 0.334914 2.57729 0.08636 -4.06919 0.000695322 -1.37428 0.0107929 -0.272722 0.0199128 -0.469232 -39.6581 -5.50246 -13.1453 -1.86604 -6.9158 -1.87247 -4.32936 -29.8801 -5.99321 -9.00805 -1.97763 -7.04795 -2.30515 -2.36048 306.214 -10.2318 105.851 -5.18928 -10.1835 -3.94064 37.8806 -48.5724 -235.516 -0.0177838 -0.0319046 -0.0214505 0.271968 -0.0244587 -0.268456 -0.309055 0.000793458 -0.104583 -0.0287202 -0.0613225 -1.29643 -0.254097 -0.428325 -0.319395 -0.244656 0.900025 0.285273 0.25348 0.337154 0.0471013 10.3788 -0.657626 3.63113 -0.620319 2.3465 1.75816 4.25034 0.250817 2.5053 0.038953 -4.09659 -7.05831e-05 -1.38332 0.0102338 -0.266228 0.0190902 -0.4722 -40.3955 -5.3516 -13.3945 -1.81487 -6.72608 -1.82112 -4.41476 -27.4577 -5.81102 -8.226 -1.91742 -6.83857 -2.23596 -2.11695 296.36 -9.98275 102.456 -5.05775 -9.92675 -3.84362 36.673 -48.4754 -235.931 -0.268701 0.0865548 -1.31886 -1.11873 -0.637661 1.46446 -4.87632 -0.211746 -1.5759 -0.147474 -0.97786 3.74819 -0.0552471 1.26119 -0.0240378 0.694874 46.7395 -2.54985 16.1445 -1.51618 8.799 -42.9849 0.706701 -13.058 -0.760438 -7.50974 46.0544 -1.75762 15.9293 -1.12479 9.73912 -66.3916 -2.024 -21.6886 -0.638038 -1.41837 -0.648724 -6.93955 121.451 -1.17908 40.746 -0.407015 -0.496611 -0.376459 13.7345 -1242.16 37.9716 -424.385 14.9496 22.3773 13.531 -148.245 -1238.9 9.23431 -388.998 4.45497 -19.4576 4.24078 -113.734 -803.555 -1960.21 -0.260867 0.0853866 -1.28385 -1.08714 -0.622257 1.42502 -4.7387 -0.205947 -1.53137 -0.143434 -0.950256 3.67167 -0.0537313 1.23537 -0.0233679 0.681079 45.4815 -2.47997 15.7098 -1.47462 8.5625 -41.7916 0.687633 -12.6948 -0.739448 -7.30071 44.8697 -1.70945 15.5187 -1.09397 9.48784 -64.5386 -1.96858 -21.083 -0.620566 -1.37952 -0.63096 -6.74558 118.693 -1.14673 39.8195 -0.395851 -0.482759 -0.366126 13.4216 -1208.57 36.9301 -412.907 14.5399 21.7633 13.16 -144.235 -1204.7 8.98647 -378.252 4.33484 -18.9221 4.12646 -110.587 -781.253 -1904.6 -0.00410349 -0.0125504 0.0687436 0.138397 -1.21711 0.581184 -0.0737179 -0.0093723 -0.0247822 -0.0221907 -0.014905 -0.573525 -0.0571801 -0.210368 -0.124987 -0.13517 -3.01881 0.0823781 -1.14529 0.104349 -0.740297 4.99468 0.0655632 1.70043 -0.281563 1.15216 83.5897 -0.522594 27.6317 -0.400327 17.2019 -0.944974 -0.0784372 -0.316898 -0.0256558 -0.186318 -0.0248437 -0.107503 -18.8482 -1.22908 -6.69744 -0.398191 -2.69293 -0.410091 -2.51985 98.6517 -1.71073 35.9379 -0.532767 -2.15793 -0.669427 13.9803 135.632 1.52171 46.008 0.197669 -4.79046 0.391139 15.604 -10.6412 -76.3953 -0.00521642 -0.0153584 0.0700345 0.131918 -1.1785 0.563424 -0.0819226 -0.0091194 -0.0275162 -0.0216106 -0.0165564 -0.62546 -0.0556117 -0.227175 -0.121624 -0.145041 -3.00471 0.0799454 -1.13683 0.101249 -0.73385 4.80865 0.0633984 1.63728 -0.274135 1.11043 81.1108 -0.508327 26.8114 -0.389581 16.6922 -1.0044 -0.0763205 -0.336694 -0.0249634 -0.181446 -0.0241733 -0.114077 -19.7837 -1.19536 -6.99839 -0.38727 -2.62048 -0.398844 -2.6126 97.4319 -1.66006 35.4487 -0.516842 -2.09359 -0.649811 13.7631 131.016 1.47328 44.4443 0.189879 -4.66447 0.378184 15.0734 -11.0615 -79.0122 -0.227997 -0.0336034 -1.33217 -0.664629 -0.0517918 1.26333 -3.87214 0.00861369 -1.37446 -0.111097 -0.876016 -1.40513 -0.0579854 -0.773021 -0.28847 -0.607941 55.4806 2.09479 17.3452 0.781714 9.56454 -23.9633 2.11994 -8.46158 0.932435 -5.19593 3.78603 0.696588 0.984535 -0.135649 0.483209 -49.3798 0.0661939 -17.1813 0.0313232 -0.978806 0.02311 -6.20914 -44.9798 -1.25193 -21.5685 -0.442833 -6.23338 -0.471744 -11.5494 -1732.08 -46.2832 -554.606 -14.6391 -19.4626 -14.4956 -170.408 -648.559 35.0151 -224.937 12.3975 14.5109 12.0066 -80.697 -559.918 -1899.68 -0.220138 -0.0286226 -1.29952 -0.642988 -0.0570305 1.23084 -3.75223 0.00838311 -1.33218 -0.10802 -0.849226 -1.27903 -0.0563858 -0.722597 -0.280482 -0.573698 54.0391 2.03767 16.8964 0.760706 9.31854 -23.2442 2.06267 -8.20881 0.907498 -5.04094 3.91785 0.678254 1.03627 -0.131168 0.517432 -47.9085 0.0644267 -16.671 0.0304802 -0.9517 0.0224924 -6.02577 -41.8573 -1.2174 -20.3466 -0.430619 -6.06076 -0.458735 -11.022 -1686.23 -45.0206 -539.95 -14.2399 -18.9378 -14.1003 -165.922 -629.649 34.0706 -218.393 12.063 14.1244 11.6827 -78.3578 -543.562 -1841.2 -0.0416214 -0.0298238 -0.365323 -0.279274 0.397425 0.384012 -0.737254 -0.159956 -0.228946 -0.0779886 -0.114016 -1.27048 -0.463834 -0.416493 -0.201972 -0.218677 13.6661 -0.503629 4.82258 -0.664658 3.26917 -10.508 -3.83228 -4.0087 -3.16458 -2.45083 -28.4256 -4.44428 -9.52461 -2.58208 -5.54009 -9.81867 -1.4331 -3.12866 -0.526681 -0.704169 -0.492624 -0.935922 -40.9331 -10.0107 -13.4996 -3.46236 -4.36685 -3.37955 -4.39343 -383.193 7.99731 -132.989 2.55714 11.335 2.75259 -47.7 -296.765 -73.0356 -108.526 -24.2171 -60.8044 -23.7954 -42.6352 -116.307 -442.161 -0.0398688 -0.0275266 -0.356566 -0.27031 0.384051 0.37415 -0.711583 -0.155542 -0.220842 -0.0758277 -0.109784 -1.20369 -0.451076 -0.39441 -0.196399 -0.206261 13.3145 -0.489526 4.6981 -0.646192 3.18426 -10.195 -3.72677 -3.89044 -3.07733 -2.37859 -27.5566 -4.32213 -9.23354 -2.51101 -5.37018 -9.50076 -1.39355 -3.02658 -0.512154 -0.684661 -0.479032 -0.904782 -39.1209 -9.73534 -12.8992 -3.36713 -4.24634 -3.2866 -4.19601 -373.111 7.77263 -129.484 2.48531 11.0197 2.67531 -46.4399 -288.153 -71.0249 -105.391 -23.5504 -59.1282 -23.1402 -41.4126 -112.683 -427.493 -0.365824 0.342476 -1.17799 -1.59331 -1.21318 1.18702 -6.41159 -0.349004 -2.15803 -0.258029 -1.40785 14.9539 0.174754 4.87316 0.340736 2.8301 45.1075 -3.11717 15.2125 -2.14278 8.16776 -56.8345 -2.68712 -19.9054 -2.93132 -12.6991 89.2642 3.24363 29.6432 1.96061 18.2069 -84.4374 -3.13406 -28.3563 -1.11431 -2.37389 -1.08875 -9.58405 487.301 3.83564 160.097 1.27554 7.58723 1.29602 51.7069 -1293.8 56.9087 -435.399 18.4082 38.9128 18.4168 -148.127 -1521.83 -50.5942 -524.816 -18.043 -55.4832 -18.5177 -186.771 -988.907 -1847.88 -0.351851 0.343205 -1.1549 -1.54188 -1.19723 1.15998 -6.20216 -0.339461 -2.08762 -0.250901 -1.36248 14.7656 0.170083 4.81351 0.331772 2.79697 44.0538 -3.03166 14.8567 -2.08391 7.98114 -55.147 -2.61354 -19.3168 -2.85097 -12.3253 87.4659 3.15936 29.0469 1.91011 17.838 -81.8356 -3.04838 -27.4831 -1.08386 -2.30837 -1.059 -9.28918 478.796 3.73309 157.328 1.24144 7.38746 1.26136 50.8303 -1261.96 55.3466 -424.679 17.9026 37.843 17.9111 -144.477 -1477.96 -49.2096 -509.714 -17.5496 -53.9633 -18.0113 -181.415 -959.352 -1781.05 -0.022862 -0.0385048 -0.0495465 0.420014 0.00353172 -0.391634 -0.401631 -0.040941 -0.152798 -0.0412948 -0.0895199 -1.71832 -0.123926 -0.64003 -0.157562 -0.359609 1.95703 0.33252 0.764993 0.0895965 0.465066 15.7853 0.0699813 5.43544 -0.296239 3.33483 -0.432487 -2.1572 0.159553 -2.64169 0.129822 -5.20539 -0.353504 -1.9016 -0.121115 -0.35804 -0.127025 -0.74925 -56.1203 -2.67829 -20.1676 -0.92192 -3.40527 -0.948786 -7.72391 -59.0368 -6.833 -22.029 -2.1466 -1.93113 -2.07975 -8.74443 445.822 3.28689 152.044 0.11469 -3.94529 0.682548 53.067 -59.7269 -316.698 -0.0244607 -0.0430452 -0.042868 0.403381 0.012932 -0.383694 -0.409598 -0.0398273 -0.154973 -0.0401875 -0.0909223 -1.7912 -0.120543 -0.662534 -0.153261 -0.37388 1.79492 0.322783 0.707464 0.0864719 0.430102 15.2523 0.0667996 5.25284 -0.289 3.22308 -0.766223 -2.09723 0.0395156 -2.56864 0.0564474 -5.2245 -0.343885 -1.90373 -0.117817 -0.348435 -0.123566 -0.747012 -57.1545 -2.60518 -20.4734 -0.896762 -3.31232 -0.922869 -7.79917 -55.2076 -6.63304 -20.6799 -2.08339 -1.86457 -2.01858 -8.25094 431.64 3.17203 147.219 0.103753 -3.85455 0.6557 51.3908 -59.4693 -316.74 0.0859096 0.121717 0.433131 -0.948528 -0.0281697 0.0945256 1.5048 -0.0496396 0.444425 0.000672597 0.18355 5.1538 0.19204 1.50878 0.0254545 0.73906 -18.3896 -0.958974 -5.77799 -0.970316 -3.08257 -37.2272 5.65262 -13.238 2.34346 -8.6395 2.10771 1.00899 0.847384 -0.206062 0.0339128 19.6619 -0.40326 6.07548 -0.147479 0.0427897 -0.150324 1.69467 162.173 4.07452 49.7377 1.4071 0.589454 1.31738 13.7625 587.128 21.92 188.362 7.17678 22.4437 7.258 57.8706 -1097.02 99.4412 -384.931 35.4349 37.3027 35.0494 -140.779 228.053 1050.5 0.0862598 0.124934 0.41424 -0.915729 -0.0381967 0.0957014 1.4866 -0.0481478 0.440026 0.000788017 0.183333 5.14782 0.186825 1.51277 0.0248885 0.746198 -17.7305 -0.931025 -5.56803 -0.941841 -2.96712 -36.0621 5.49824 -12.8254 2.28077 -8.37174 2.41743 0.981013 0.947471 -0.199761 0.107819 19.3193 -0.391083 5.97525 -0.143034 0.0427577 -0.145786 1.6709 160.521 3.96381 49.3104 1.36882 0.576013 1.28161 13.7006 567.614 21.2828 182.06 6.96808 21.7874 7.04725 55.9063 -1063.89 96.7333 -373.329 34.4722 36.3158 34.0961 -136.549 223.473 1031.52 0.00767925 0.00655281 0.057505 -0.107931 0.0340412 -0.0230382 0.13832 -0.0342872 0.051274 -0.0973428 0.0267814 0.292193 -0.108774 0.121167 -0.36235 0.0810454 -2.15856 0.012879 -0.693791 0.172154 -0.330607 -4.10138 -0.0273203 -1.30692 -0.0758275 -0.560964 -2.3592 -0.946776 -0.848391 -0.189448 -0.404907 1.85204 -0.30393 0.664341 -0.104008 -0.861932 -0.1107 0.256909 9.52972 -2.33632 3.68932 -0.789671 -7.77878 -0.817417 1.58306 60.9227 -0.188695 19.8854 -0.00721917 -3.1338 0.0284167 6.37833 -117.048 -1.00604 -37.9298 -1.36296 -1.84011 -0.636045 -11.8241 21.9941 87.7501 0.00787186 0.00735052 0.055056 -0.104079 0.0315016 -0.0219473 0.138094 -0.0333343 0.0510618 -0.0946322 0.0267711 0.305141 -0.105763 0.12484 -0.352295 0.083029 -2.08268 0.0125658 -0.669161 0.16748 -0.318096 -3.97142 -0.0263587 -1.26524 -0.0735622 -0.542087 -2.2379 -0.920506 -0.806176 -0.184045 -0.382402 1.8328 -0.295483 0.656685 -0.101117 -0.83793 -0.107625 0.253412 9.7179 -2.27166 3.73816 -0.767815 -7.56292 -0.794794 1.58976 58.9329 -0.184287 19.2329 -0.00730338 -3.04877 0.0273539 6.16712 -113.496 -0.974292 -36.7754 -1.32394 -1.78602 -0.61714 -11.4617 21.6701 86.9841 0.114143 0.145107 0.678548 -0.923086 -0.742715 0.258001 2.03948 -0.0149226 0.549842 0.0242525 0.262077 6.18328 0.18221 1.79429 0.111781 0.903035 -27.8301 -0.241484 -9.72002 -0.41753 -5.80399 -35.3124 1.5083 -11.3522 0.930919 -7.16632 49.4748 1.71373 16.7596 0.200449 9.92034 27.1702 -0.0860248 7.93063 -0.0868884 0.28347 -0.0633227 1.89547 195.457 3.85758 59.6204 1.29858 2.41518 1.28783 16.0207 858.047 6.76479 295.525 2.26665 10.6098 2.72573 105.138 -1014.75 17.7378 -332.222 9.73581 9.21388 5.77712 -106.912 321.276 1388.78 0.114967 0.150522 0.650492 -0.888889 -0.737059 0.256076 2.01829 -0.0143306 0.546474 0.023847 0.262064 6.20976 0.177279 1.81069 0.108902 0.917801 -26.8686 -0.233596 -9.38701 -0.404618 -5.60425 -34.1689 1.472 -10.9817 0.909365 -6.93332 48.5987 1.66958 16.4609 0.197294 9.74531 26.7302 -0.0820596 7.81601 -0.0839285 0.277976 -0.0609889 1.87856 194.188 3.75315 59.3544 1.26339 2.35283 1.25295 16.0413 830.359 6.55274 286.027 2.19586 10.2882 2.64201 101.785 -983.474 17.3515 -321.944 9.50487 9.03978 5.65504 -103.579 315.145 1365.82 0.00601438 0.016744 -0.0255641 -0.0507449 0.322496 -0.139461 0.107199 0.0190303 0.0372978 0.0191363 0.0209536 0.71928 -0.234237 0.252914 -0.19838 0.154961 1.14264 -0.200682 0.470575 -0.464759 0.366849 -1.92355 1.32863 -0.686703 0.625115 -0.505456 -21.5318 0.0604972 -6.81677 0.0382872 -4.03313 1.3998 0.166103 0.481705 0.0741407 0.167659 0.0735586 0.174268 22.7057 -4.87378 7.84639 -1.56862 -4.12593 -1.62527 2.79795 -37.7699 4.29462 -14.5813 0.956864 10.0852 1.29293 -6.22141 -55.0274 24.8475 -19.2854 10.0678 11.5683 9.61859 -7.06756 16.1551 101.424 0.00668657 0.0183105 -0.0269874 -0.0474668 0.310258 -0.134362 0.111442 0.0185356 0.0386935 0.0186484 0.0218495 0.741616 -0.22768 0.260014 -0.192817 0.159144 1.15757 -0.194741 0.473157 -0.451511 0.366152 -1.83432 1.29278 -0.655553 0.608487 -0.483929 -20.8234 0.0589509 -6.59056 0.0373952 -3.89892 1.42305 0.161781 0.489247 0.0721902 0.163378 0.0716243 0.176546 22.9564 -4.73735 7.92265 -1.52471 -4.01022 -1.57978 2.81858 -37.7413 4.16732 -14.5187 0.927722 9.79764 1.25449 -6.1642 -52.8132 24.1775 -18.5184 9.79584 11.2611 9.35871 -6.79224 16.2409 101.74 0.17261 0.14105 1.18512 -0.248928 -1.17473 -0.384494 2.85064 -0.00404447 0.932861 0.0758293 0.538266 6.04253 0.0662892 1.95544 0.317077 1.06606 -52.4672 -1.17701 -17.2059 -0.709232 -10.2876 -8.9973 -0.501853 -2.89768 0.248404 -2.12984 82.5193 -1.61592 28.6768 0.108867 17.2807 35.3261 -0.0305546 11.6362 -0.0176872 0.657535 -0.0124067 3.78694 194.454 1.43174 63.5637 0.484184 6.88155 0.507437 20.3468 1741.76 27.5053 574.537 8.86522 17.8382 9.06587 187.57 -243.715 -10.2126 -79.4769 -2.61 3.32978 -3.4257 -25.3686 389.18 1725.8 0.167344 0.135836 1.15384 -0.243187 -1.1402 -0.374664 2.76788 -0.00393408 0.905751 0.073729 0.522587 5.84754 0.0644592 1.89205 0.308309 1.03097 -51.052 -1.14466 -16.742 -0.689804 -10.0102 -8.76957 -0.488313 -2.82458 0.241274 -2.07524 80.1694 -1.57151 27.8612 0.105622 16.7892 34.3179 -0.0297213 11.304 -0.0172027 0.639328 -0.012068 3.67871 188.484 1.39221 61.6083 0.470818 6.69126 0.49343 19.7182 1694.45 26.7492 558.931 8.62154 17.3492 8.81664 182.477 -237.364 -9.93644 -77.4088 -2.53984 3.23288 -3.33302 -24.7104 378.169 1676.31 -0.0955165 -0.460971 -2.57675 -4.56952 -3.46016 6.5876 -1.65622 -0.00998665 -0.11181 -0.0677783 0.230238 -19.1822 0.712581 -6.27943 0.388397 -3.54142 98.1266 -4.95896 31.4718 -5.02768 17.8187 -174.431 10.6483 -54.5868 5.21706 -32.1388 237.426 1.86096 78.5548 4.63677 47.2257 -22.1084 -0.110635 -3.41791 0.14339 -0.644464 0.245692 1.60635 -606.303 14.9548 -199.714 4.94612 8.04931 4.92949 -65.0651 -2796.94 87.8553 -913.035 33.3999 88.7441 33.2973 -292.919 -4999.61 174.62 -1604.49 73.1162 78.6257 72.161 -490.593 -264.098 -2275.78 -0.078215 -0.413771 -2.53651 -4.41235 -3.42024 6.42267 -1.47822 -0.00933185 -0.064255 -0.0652982 0.250865 -17.9216 0.693498 -5.86224 0.378369 -3.29709 96.0048 -4.81819 30.8013 -4.88475 17.4502 -169.023 10.3648 -52.8803 5.08064 -31.1288 232.773 1.80987 77.0204 4.51172 46.303 -20.3049 -0.104161 -2.92244 0.140566 -0.62118 0.240097 1.69801 -574.064 14.5544 -189.03 4.81382 7.84181 4.79764 -61.5431 -2730.89 85.3563 -891.598 32.453 86.2157 32.3532 -286.122 -4850.29 170 -1556.39 71.1692 76.6004 70.2384 -475.752 -246.045 -2153.48 0.652169 -1.19675 0.229334 1.3904 1.50134 1.33143 11.4438 0.896997 3.78648 0.837538 2.49966 -50.3356 -0.0661488 -16.511 -0.430106 -9.84645 -9.33887 0.131123 -3.19907 0.111535 -1.62978 57.117 8.00566 22.5523 5.86232 16.3232 -97.9224 0.929295 -27.0746 0.0707666 -14.5495 150.613 8.14002 50.0278 2.96125 7.75333 2.96031 16.5392 -1587.74 -1.39388 -524.17 -0.442182 -9.54496 -0.453336 -171.48 285.13 -1.9426 96.8776 -1.00495 -1.52354 -0.847661 33.5317 1759.85 174.165 661.7 74.9744 128.486 70.183 273.732 1762.01 1184.61 0.633554 -1.16339 0.223288 1.35067 1.45961 1.2936 11.1188 0.871643 3.67894 0.81386 2.4287 -48.9228 -0.0642798 -16.0476 -0.417961 -9.57013 -9.08382 0.127351 -3.11163 0.108314 -1.58553 55.4941 7.7793 21.912 5.69655 15.8601 -95.1782 0.903015 -26.3173 0.0687101 -14.143 146.343 7.90994 48.6094 2.87755 7.53414 2.87664 16.0702 -1543.08 -1.3545 -509.426 -0.429688 -9.27545 -0.440527 -166.656 277.253 -1.88634 94.2003 -0.976079 -1.47909 -0.823251 32.6044 1709.94 169.241 642.94 72.8547 124.853 68.1988 265.976 1712.1 1150.42 0.0140976 0.0125544 0.105086 -0.210547 0.058232 -0.0335988 0.240852 -0.0230161 0.0928551 -0.018091 0.0427952 0.560759 -0.152328 0.240733 -0.233892 0.105834 -4.42839 0.0104421 -1.45015 -0.300505 -0.801166 -7.20164 -1.08997 -2.53563 -0.932351 -1.42486 -4.15566 0.523857 -1.4011 0.451469 -0.924416 3.06208 -0.193658 1.12785 -0.0638742 -0.150885 -0.0653934 0.450437 18.3692 -3.28905 7.28911 -1.08928 -5.04891 -1.14694 3.23179 140.331 -0.0759555 46.2531 -0.0978306 6.60698 -0.00552075 15.07 -184.943 -19.2711 -64.1135 -6.48946 -16.5574 -6.23725 -22.9834 34.5374 153.685 0.0143698 0.013888 0.100599 -0.203514 0.0538552 -0.0317026 0.239848 -0.0223888 0.0921853 -0.0175908 0.0427539 0.581723 -0.14819 0.246282 -0.227531 0.110241 -4.27372 0.0102669 -1.39928 -0.292176 -0.772447 -6.98375 -1.06021 -2.45928 -0.906869 -1.38161 -3.94196 0.50972 -1.32935 0.439374 -0.878984 3.02574 -0.188379 1.11288 -0.062133 -0.146712 -0.0636106 0.443458 18.6526 -3.19971 7.35241 -1.05969 -4.9116 -1.11578 3.23145 135.795 -0.0761757 44.7548 -0.0959496 6.42401 -0.00611887 14.5797 -179.542 -18.7451 -62.2453 -6.31227 -16.105 -6.06699 -22.3164 33.9952 152.097 +44 0.00792749 0.0187069 -0.0715895 -0.214539 1.44738 -0.632331 0.14851 0.0326673 0.0353189 0.0119798 0.0165417 0.855138 0.124501 0.207647 0.0424794 0.0846967 2.72271 -0.512244 1.0275 -0.0092716 0.559362 -8.22831 0.00159985 -3.04203 0.916978 -1.74897 -104.216 0.272402 -33.9775 -0.103075 -20.2809 2.01022 0.291619 0.544966 0.100162 0.108552 0.092928 0.0959917 28.2114 2.6934 7.73645 0.918493 0.925419 0.888411 1.44572 -76.9821 9.37426 -27.9515 3.08916 -0.0862803 3.55733 -10.7931 -237.405 -0.662062 -85.2163 0.418953 16.7661 0.0515126 -32.7253 23.9715 140.191 0.00947494 0.0224931 -0.0733524 -0.20478 1.40025 -0.612888 0.16007 0.0318106 0.0395786 0.011702 0.0192593 0.924457 0.121108 0.23293 0.0413831 0.101036 2.71773 -0.497456 1.02264 -0.00831006 0.558233 -7.92727 0.00220497 -2.93313 0.892511 -1.68561 -101.081 0.265232 -32.953 -0.0997623 -19.669 2.09358 0.283969 0.576333 0.0975314 0.106024 0.0904976 0.1089 29.4395 2.61999 8.19273 0.893465 0.901522 0.864211 1.62968 -76.1742 9.10334 -27.621 2.99964 -0.0971419 3.45505 -10.6435 -229.429 -0.63128 -82.3838 0.411481 16.3196 0.0543652 -31.658 24.5408 143.626 0.0720306 0.0829913 0.434677 -0.559092 0.385219 -0.397094 1.29684 -0.100741 0.492272 -0.118003 0.354511 3.55849 -0.0606544 1.55306 -0.160766 1.1819 -17.3568 -1.01673 -5.95995 -0.500306 -3.42161 -21.2033 1.47238 -6.38935 0.755048 -3.64571 -25.7216 -2.44504 -7.85259 -1.38278 -4.37171 17.3959 -0.866883 6.35007 -0.277686 -1.00733 -0.286054 2.44738 112.901 -1.23835 45.371 -0.477044 -3.33486 -0.510962 20.2432 521.079 22.1101 177.294 7.54354 11.5384 7.51259 61.4995 -604.19 22.8768 -189.326 6.79242 10.5639 6.81733 -54.5026 207.082 860.921 0.0728533 0.0873382 0.416281 -0.53757 0.363897 -0.382536 1.28601 -0.0978128 0.487071 -0.114539 0.349811 3.5995 -0.0588399 1.55666 -0.156149 1.17721 -16.7483 -0.987259 -5.75223 -0.485321 -3.30077 -20.5008 1.43445 -6.17354 0.736265 -3.5207 -24.6506 -2.37604 -7.51528 -1.3436 -4.17855 17.1375 -0.841648 6.24929 -0.26957 -0.97768 -0.277688 2.40504 112.706 -1.20123 45.0933 -0.462882 -3.23904 -0.495868 20.0101 504.081 21.4714 171.527 7.32577 11.1962 7.29583 59.5093 -585.258 22.2977 -183.341 6.62383 10.312 6.64786 -52.7401 203.337 848.143 -0.000243899 -0.000573374 0.000380309 0.00525785 -0.0206439 0.00895504 -0.00462519 0.0747362 -0.00498559 0.0775538 -0.0083434 -0.0258552 0.147773 -0.0148532 0.179129 -0.0274694 -0.0142251 -1.41016 0.034306 -1.0308 0.04267 0.201188 1.38198 0.0989129 1.64922 0.0441007 1.48669 -0.0426048 0.383741 -0.0144384 0.283509 -0.063876 0.678368 -0.0525637 0.2176 0.703968 0.226312 -0.0382836 -0.848803 3.18836 -0.417517 1.04005 3.86486 1.07035 -0.231076 0.384667 24.9851 -0.563454 8.57187 18.2634 8.51799 -0.648974 5.7906 26.5765 2.54429 9.41566 31.7142 9.03757 1.25493 -0.778578 -4.37574 -0.000280025 -0.00065941 0.000453421 0.00502382 -0.0199105 0.0086659 -0.00488736 0.0726951 -0.00497915 0.0754362 -0.00819428 -0.0273436 0.14374 -0.0151797 0.17424 -0.0271599 -0.0153161 -1.37171 0.0328757 -1.00269 0.0411998 0.193958 1.34425 0.095632 1.6042 0.0425468 1.43999 -0.0414602 0.371221 -0.0140561 0.27454 -0.0656588 0.659841 -0.0523059 0.211657 0.684746 0.220132 -0.0376319 -0.87298 3.10134 -0.421913 1.01167 3.75937 1.04114 -0.23004 0.400376 24.3038 -0.539324 8.33813 17.7653 8.28572 -0.628334 5.59916 25.8509 2.46368 9.15862 30.8485 8.79085 1.21694 -0.78934 -4.43715 -0.0446834 -0.0775018 -0.0928729 0.854679 -0.751936 -0.0749136 -0.763473 0.0264294 -0.226802 0.0530005 -0.128124 -3.44383 0.0266115 -0.967265 0.140066 -0.500903 3.91438 -0.184019 1.6105 -0.459467 0.990744 30.9147 -0.904758 10.8782 -0.282299 7.40285 51.4035 -0.192476 17.1263 -0.362431 11.0867 -9.63448 0.218907 -2.98184 0.069967 0.432377 0.0654089 -0.842053 -112.19 0.566781 -33.5298 0.169347 2.96086 0.162463 -8.57559 -126.159 3.89777 -48.7333 1.11292 9.83873 1.32041 -20.6591 840.133 -14.3413 291.388 -5.33887 -3.16385 -4.92049 105.02 -107.664 -600.346 -0.0475307 -0.0858596 -0.079708 0.822248 -0.714403 -0.0786108 -0.776482 0.025682 -0.231918 0.0514325 -0.131453 -3.57429 0.025849 -1.01582 0.135921 -0.532339 3.57631 -0.179479 1.48912 -0.447536 0.916936 29.9014 -0.880992 10.5241 -0.275637 7.16555 49.4085 -0.18765 16.4604 -0.353415 10.6638 -9.65321 0.212715 -2.99455 0.0679869 0.419565 0.0635559 -0.850569 -113.938 0.550536 -34.2211 0.164475 2.87314 0.157772 -8.87896 -117.686 3.80188 -45.719 1.08632 9.58346 1.28784 -19.529 814.05 -13.9673 282.371 -5.1994 -3.09697 -4.792 101.79 -107.07 -599.507 0.00948443 0.0156361 0.0200941 -0.179506 0.0249121 0.162499 0.165667 -0.0161145 0.0565178 -0.0259966 0.0317616 0.702135 0.0839021 0.218529 -0.000163144 0.120924 -0.810487 0.821697 -0.351555 0.841407 -0.186145 -6.46114 1.08379 -2.23713 0.854571 -1.3861 -1.6891 5.73732 -0.787881 2.73331 -0.558918 2.13225 -0.136771 0.722161 -0.0482659 -0.219665 -0.0449715 0.248579 23.0136 1.81029 7.33907 0.626133 0.00275751 0.609855 2.22763 25.0289 -17.0597 10.0527 -5.76533 -17.4627 -5.32131 4.44548 -174.769 18.6882 -59.8156 6.29668 14.8012 6.1073 -20.9781 24.2885 129.876 0.0102219 0.0177368 0.0171018 -0.172461 0.0200762 0.1594 0.169608 -0.0156685 0.0578005 -0.0252656 0.0326 0.737425 0.0816038 0.230736 -0.000115152 0.128548 -0.737451 0.799378 -0.324875 0.818592 -0.170719 -6.24555 1.05462 -2.16295 0.831523 -1.34035 -1.49577 5.58032 -0.717154 2.65875 -0.513972 2.14593 -0.132985 0.726446 -0.0469306 -0.213487 -0.0437265 0.249817 23.5587 1.7607 7.53027 0.608982 0.00362031 0.593151 2.29762 23.2851 -16.5963 9.42238 -5.60872 -16.9892 -5.17687 4.20398 -169.282 18.1856 -57.9431 6.12745 14.4023 5.94317 -20.325 24.2361 130.259 0.236103 -0.155093 0.903434 0.983334 1.14712 -1.18613 4.19144 -0.192903 1.6067 -0.0990369 1.12878 -6.72802 -0.0915502 -1.90687 -0.110548 -0.901016 -33.7938 -0.583274 -10.7206 0.0716347 -5.90206 37.0142 3.79274 12.7562 2.4705 7.50799 -82.278 0.159977 -27.1571 0.0633573 -16.2876 55.8625 -1.65133 20.5131 -0.624587 -0.818414 -0.567746 8.12146 -218.092 -2.00444 -65.487 -0.593242 -2.43948 -0.680826 -17.0877 947.544 14.397 306.335 2.79059 1.34628 4.40011 95.6424 1045.49 74.4465 356.629 26.4848 50.7575 26.2373 124.378 661.963 1415.62 0.228218 -0.154225 0.88155 0.953352 1.12124 -1.15513 4.06384 -0.187645 1.55839 -0.0963571 1.09524 -6.61635 -0.0890644 -1.8789 -0.107566 -0.89097 -32.9202 -0.567855 -10.4444 0.0691997 -5.75118 35.9414 3.68805 12.3871 2.40194 7.29042 -80.2191 0.155486 -26.4784 0.061335 -15.8807 54.2171 -1.60634 19.9125 -0.607552 -0.796294 -0.552274 7.88586 -213.678 -1.95 -64.2146 -0.577159 -2.37364 -0.662334 -16.7943 922.535 14.0128 298.262 2.71752 1.31801 4.28299 93.1307 1015.71 72.3919 346.479 25.7541 49.3501 25.5134 120.843 642.792 1370.94 -0.0140454 -0.00780282 -0.108557 0.126579 -0.0945084 0.0889178 -0.249344 0.0551014 -0.0625314 0.12403 -0.0350336 -0.353305 0.0980938 -0.110087 0.392943 -0.117811 4.1372 -0.169703 1.55111 -0.342892 0.93192 4.51085 -1.46166 1.19474 -0.884555 0.573581 6.88609 2.19222 2.24548 1.13425 1.33926 -3.29774 0.481587 -0.919445 0.160591 1.08577 0.175683 -0.191415 -11.6487 2.12465 -3.71836 0.684655 8.51069 0.746315 -1.13818 -118.478 3.00021 -42.8495 1.08808 6.36678 0.92334 -16.4898 120.746 -25.897 34.7631 -8.54683 -15.5487 -8.97214 7.92389 -38.7043 -145.557 -0.0142225 -0.00896667 -0.104402 0.122016 -0.0896207 0.085803 -0.247488 0.0535965 -0.0624752 0.12065 -0.035076 -0.373535 0.0954266 -0.117053 0.382257 -0.120603 4.00191 -0.165247 1.50131 -0.333709 0.901894 4.36837 -1.42215 1.1556 -0.860708 0.553963 6.61419 2.13231 2.15618 1.10315 1.28585 -3.25144 0.468433 -0.908926 0.156204 1.05619 0.170887 -0.191054 -11.9789 2.06688 -3.83321 0.666037 8.27924 0.726027 -1.17942 -114.825 2.92163 -41.5399 1.05952 6.19632 0.89922 -15.9929 117.112 -25.197 33.7002 -8.31581 -15.1295 -8.72962 7.66871 -38.0339 -143.914 -0.158537 -0.124694 -1.02404 0.233044 0.413872 0.550703 -2.72585 0.0137452 -0.78574 -0.0178587 -0.428125 -5.41749 0.0593033 -1.46711 -0.0654249 -0.716022 41.5295 -0.495821 14.4693 -0.665401 8.8292 8.74518 1.62761 3.08187 1.36644 1.95178 -30.2804 -1.46199 -9.60672 -1.52608 -5.08381 -35.0808 0.100614 -10.669 0.0497287 -0.180264 0.0405733 -2.85076 -175.409 1.24012 -51.2229 0.471632 -1.45363 0.4419 -12.1313 -1264.08 8.25538 -435.451 4.23786 11.0574 3.03525 -154.807 246.864 31.7647 85.5224 10.9998 26.6599 10.4489 30.7061 -401.114 -1663.86 -0.155986 -0.125912 -0.991046 0.22243 0.410273 0.532848 -2.66586 0.0133383 -0.769208 -0.0173978 -0.419445 -5.36744 0.0575874 -1.45995 -0.0636788 -0.716377 40.2812 -0.482378 14.0355 -0.647365 8.56454 8.42374 1.58119 2.96998 1.32747 1.88167 -29.725 -1.42138 -9.43545 -1.48404 -5.00036 -34.2398 0.0976064 -10.4175 0.0482747 -0.175555 0.0393716 -2.78686 -172.69 1.2042 -50.5205 0.458013 -1.41478 0.429118 -12.0361 -1227 8.03297 -422.691 4.12246 10.7596 2.95324 -150.28 238.518 30.8594 82.6484 10.6865 25.9002 10.1509 29.6856 -391.105 -1624.87 0.0130699 0.0222788 0.0226715 -0.230391 0.0321098 0.215989 0.231221 -0.02025 0.0655619 -0.0430066 0.0336942 0.954385 0.298203 0.294231 0.0723971 0.175454 -0.941515 0.379896 -0.30566 0.659376 -0.126602 -9.03616 1.66495 -2.86571 1.24694 -1.83968 -2.12572 -2.31785 -0.503036 -0.899233 -0.189583 3.03102 -0.171579 0.913158 -0.0752132 -0.367883 -0.0706653 0.240341 30.1451 6.23938 9.55827 2.08515 1.52271 1.9989 2.87058 29.8347 -8.02261 9.77816 -2.54591 -13.9651 -2.32151 3.14051 -266.22 29.8964 -86.5825 10.6668 22.3851 9.99506 -27.408 35.2128 174.667 0.0136423 0.0239107 0.0197343 -0.221816 0.0275279 0.211242 0.232898 -0.0196483 0.0664659 -0.0417565 0.0344268 0.974766 0.289907 0.301735 0.0704196 0.180018 -0.86608 0.36963 -0.280705 0.641353 -0.113141 -8.74137 1.61966 -2.77121 1.21302 -1.77937 -1.94063 -2.25284 -0.44679 -0.873869 -0.158786 3.01696 -0.166473 0.91139 -0.0729997 -0.357183 -0.0685747 0.241676 30.2847 6.0658 9.61938 2.02714 1.48111 1.94331 2.90036 27.9533 -7.80588 9.15491 -2.47724 -13.5834 -2.25905 2.93555 -257.944 29.0854 -83.8777 10.3781 21.7779 9.72477 -26.5424 34.842 173.33 0.163657 0.0292042 0.929416 0.375624 0.57921 -1.12505 2.91312 -0.125105 1.08399 -0.0942825 0.730925 1.27925 -0.0356074 0.723858 -0.135142 0.721472 -35.001 -1.53079 -11.0072 -0.777258 -5.64638 14.3221 0.784391 5.18529 -0.348985 3.57258 -40.5597 0.484975 -13.1806 0.423448 -7.60653 38.8532 -1.09541 13.9772 -0.358627 -0.771729 -0.370581 5.34346 41.4844 -0.763502 20.2268 -0.256219 -2.88109 -0.264637 10.9413 988.936 29.7171 318.231 10.0222 16.4251 9.4414 98.9884 409.194 16.6363 144.439 3.471 -5.25511 4.43146 53.2898 460.509 1447.28 0.160063 0.03065 0.901734 0.367233 0.559511 -1.09289 2.84084 -0.121635 1.05679 -0.0916325 0.712391 1.29228 -0.0346177 0.720006 -0.131328 0.711244 -33.9957 -1.48835 -10.6902 -0.75556 -5.48246 13.964 0.76317 5.05461 -0.338946 3.48151 -39.3089 0.471757 -12.7729 0.412114 -7.37012 37.8523 -1.06502 13.6153 -0.348676 -0.750009 -0.360301 5.20398 41.377 -0.74228 20.0147 -0.249097 -2.79978 -0.257283 10.7549 960.883 28.8933 309.194 9.74432 15.9671 9.17964 96.1705 398.601 16.1852 140.686 3.37805 -5.10239 4.31191 51.8975 448.427 1411.07 -0.0010979 -0.00098535 -0.00814661 0.0175133 -0.00521545 0.00255389 -0.0195918 0.108435 -0.0140733 0.154132 -0.0259505 -0.0421303 -0.00352857 0.00378711 0.231264 -0.00901982 0.334492 -0.307018 0.127792 -0.580362 0.158659 0.670869 -2.45716 0.423866 -1.316 0.343553 0.343601 3.81514 0.00882065 1.56142 -0.0139292 -0.260895 0.959807 -0.153999 0.310519 1.36425 0.331879 -0.0964781 -1.33323 -0.0742227 -0.0710885 0.00317186 4.84689 0.040934 0.224008 -10.3167 6.2963 -3.77888 2.0491 11.9186 2.04125 -1.49164 19.2871 -46.8979 10.3062 -16.4859 -25.0671 -16.6034 6.10579 -3.08431 -11.9759 -0.00110023 -0.00103555 -0.00784489 0.0169573 -0.00494848 0.00244025 -0.0193391 0.10543 -0.0137809 0.14986 -0.0252912 -0.0425877 -0.00343179 0.00313929 0.224856 -0.00909675 0.323662 -0.298524 0.123729 -0.564298 0.153945 0.650928 -2.38914 0.411665 -1.27958 0.333754 0.330024 3.70944 0.00721646 1.51816 -0.0143627 -0.256236 0.93321 -0.150596 0.301914 1.32645 0.322682 -0.0940982 -1.33035 -0.0721868 -0.0804995 0.00307761 4.7126 0.0397938 0.213989 -9.99877 6.12211 -3.66343 1.99241 11.5887 1.98478 -1.4467 18.7268 -45.5998 10.0119 -16.0296 -24.3735 -16.1438 5.93362 -3.02162 -11.7716 -0.10156 -0.143189 -0.5679 1.0852 1.08401 -0.635766 -1.7602 0.130681 -0.569937 0.0811952 -0.336699 -6.03712 -0.0187779 -1.9517 0.057623 -1.12525 24.7804 0.899544 8.46575 0.415878 5.11005 41.4643 -2.93764 13.5245 -1.26245 8.88276 -72.741 -0.506846 -24.0972 0.982753 -14.3236 -22.7769 1.08797 -7.47389 0.390675 0.651748 0.374008 -2.40358 -189.424 -0.449954 -61.9077 -0.124194 1.13636 -0.122428 -19.773 -812.65 -21.749 -275.985 -7.77038 -10.9277 -6.98455 -95.1793 1189.35 -43.7886 392.335 -15.7997 -15.6543 -14.9197 127.506 -261.689 -1216.7 -0.101459 -0.145803 -0.545169 1.04895 1.06444 -0.622029 -1.73468 0.126931 -0.561978 0.078791 -0.332131 -6.00661 -0.0183821 -1.94328 0.0558805 -1.12151 23.9393 0.873356 8.17929 0.403281 4.93698 40.1946 -2.85953 13.1091 -1.22981 8.61137 -71.0716 -0.493187 -23.5452 0.954844 -13.9964 -22.345 1.05672 -7.33391 0.379438 0.632365 0.363235 -2.35983 -187.017 -0.440075 -61.1413 -0.121584 1.10184 -0.119891 -19.5424 -786.718 -21.1185 -267.191 -7.54599 -10.6012 -6.7822 -92.1546 1154.04 -42.6396 380.67 -15.3865 -15.2662 -14.5297 123.703 -256.145 -1193.03 0.0587784 0.044797 0.509088 0.343717 -0.611531 -0.491411 0.963457 -0.00351314 0.330905 0.066974 0.198924 1.86974 0.348854 0.65491 0.335447 0.400789 -22.5888 -1.89307 -7.60066 0.19767 -4.66921 12.3711 5.39559 4.51006 6.14831 2.63649 42.8327 -2.62207 14.0927 1.04781 8.08967 11.9095 -0.0280694 4.05185 -0.0147643 0.563817 -0.0144835 1.40631 59.639 7.49279 20.5616 2.4939 7.22455 2.50256 7.3147 750.447 42.5219 251.814 14.426 -3.44944 14.111 84.9794 334.633 98.9781 118.613 33.8333 112.567 32.644 44.2294 131.039 568.156 0.0552522 0.0386083 0.500168 0.330082 -0.586575 -0.48072 0.921156 -0.00342019 0.31653 0.0650875 0.190275 1.71185 0.339229 0.601396 0.326084 0.368427 -22.0795 -1.8412 -7.42897 0.191807 -4.56325 11.9551 5.24588 4.36068 5.97786 2.54864 41.3677 -2.55024 13.6092 1.01803 7.80937 11.4511 -0.0273278 3.89676 -0.0143681 0.547941 -0.014096 1.35305 55.7118 7.28606 19.2335 2.42509 7.02291 2.43352 6.85914 732.273 41.3567 245.711 14.0306 -3.34518 13.7243 82.9169 324.056 96.2319 114.892 32.8946 109.446 31.7383 42.8589 126.353 545.239 0.577909 -1.04615 0.1836 1.1863 1.565 1.09518 10.4167 0.119189 3.98931 0.364857 2.64696 -44.4283 0.88427 -14.5789 0.444856 -8.57605 -7.01402 -1.07562 -2.27773 -0.42425 -1.17169 45.3183 5.24646 18.0226 4.3903 12.7861 -107.091 1.10449 -36.1026 1.35855 -21.7804 140.909 1.20975 51.7651 0.458884 3.50772 0.528179 20.5726 -1413.95 18.3806 -466.532 6.17739 8.99018 6.11184 -152.383 200.134 20.869 65.8685 6.7674 8.53378 6.4753 21.0441 1299.26 107.84 490.397 43.5673 89.431 42.0342 203.454 1694.57 1065.56 0.559819 -1.02232 0.183044 1.14902 1.52993 1.0625 10.11 0.115845 3.87274 0.3547 2.56998 -43.3093 0.859786 -14.2122 0.43248 -8.36084 -6.90609 -1.04652 -2.2438 -0.413157 -1.15736 43.981 5.10018 17.496 4.26806 12.4153 -104.413 1.07398 -35.1989 1.32064 -21.235 136.846 1.17587 50.2781 0.446057 3.41013 0.513432 19.9851 -1377.21 17.8716 -454.415 6.00632 8.73998 5.94259 -148.431 196.236 20.3041 64.6 6.58436 8.30995 6.30032 20.6512 1261.75 104.836 476.306 42.3548 86.9423 40.8643 197.649 1646.24 1027.46 0.461002 -1.16592 -0.559145 2.28062 4.97501 -0.775416 8.08573 0.786527 3.02194 0.810001 2.16604 -49.0584 -0.0274371 -15.5739 -0.520623 -8.89138 22.7358 -1.79416 7.34281 -1.67935 4.01366 93.6713 2.04649 35.5395 4.9227 24.67 -324.507 2.38937 -100.485 2.74758 -58.2494 106.401 7.09156 38.3832 2.51745 7.39287 2.64499 14.7404 -1547.66 -0.579779 -500.044 -0.175034 -11.4359 -0.175137 -156.46 -693.818 34.7484 -226.673 12.6575 32.3623 10.5058 -72.2826 2885.98 57.9722 1055.42 31.5806 114.345 29.4001 417.7 1244.69 -203.421 0.447032 -1.13524 -0.541158 2.21397 4.83794 -0.754559 7.84898 0.764259 2.93378 0.787047 2.10316 -47.7198 -0.0266621 -15.1498 -0.505958 -8.6497 22.0489 -1.7438 7.12045 -1.63225 3.89118 90.9792 1.98791 34.5199 4.78298 23.9634 -315.452 2.32175 -97.6848 2.66966 -56.6269 103.322 6.89079 37.2743 2.44619 7.1834 2.57011 14.3157 -1504.93 -0.563402 -486.249 -0.17009 -11.1137 -0.17019 -152.152 -673.307 33.7735 -219.966 12.3022 31.455 10.2113 -70.1387 2803.5 56.3187 1025.29 30.6823 111.101 28.5638 405.789 1208.88 -201.334 -0.357906 0.176846 -1.68944 -1.74706 -0.221196 1.64236 -6.01625 -0.0713383 -2.03252 -0.111253 -1.25093 7.81988 0.0393718 2.95314 0.0160758 2.02859 71.6482 -2.15724 23.2614 -2.63857 13.0001 -59.7404 -1.57999 -20.2721 -0.90677 -12.2669 16.4805 -1.65628 5.88345 -0.427235 4.93112 -76.0772 -0.618708 -25.6129 -0.216893 -0.984941 -0.222394 -8.7039 255.335 0.874265 92.6458 0.294052 0.401142 0.321673 36.0023 -2275.27 43.2742 -745.701 14.2271 51.7433 13.4239 -240.063 -1534.03 -32.0433 -518.746 -9.2726 -20.3976 -10.7477 -177.449 -855.776 -2237.57 -0.341818 0.188401 -1.65967 -1.68676 -0.242534 1.60748 -5.79927 -0.0693701 -1.9594 -0.10814 -1.20611 7.96111 0.0384018 2.99103 0.0158603 2.04466 70.0452 -2.09773 22.7441 -2.56525 12.7162 -57.8995 -1.53501 -19.6482 -0.880082 -11.8893 17.0212 -1.61082 6.05386 -0.414293 4.99654 -73.5602 -0.601646 -24.7665 -0.210915 -0.957429 -0.216262 -8.41698 256.044 0.852667 92.6824 0.286786 0.395027 0.313678 35.8786 -2220.78 42.0792 -727.885 13.834 50.3027 13.0528 -234.357 -1488.66 -31.1379 -503.411 -9.00833 -19.8086 -10.4443 -172.208 -828.741 -2151.76 +45 -0.00408972 -0.00861402 0.0226915 0.0966925 -0.514234 0.198458 -0.0758992 0.0171354 -0.0301256 0.0488678 -0.0191162 -0.392133 -0.0268625 -0.156655 0.112766 -0.114077 -0.866879 -0.699703 -0.132523 -1.13635 -0.0521507 3.70943 1.04296 1.22303 0.446264 0.849111 37.0173 -0.335631 13.5408 0.249535 8.75931 -1.02437 0.150913 -0.384571 0.0471894 0.432076 0.0515315 -0.157879 -12.92 -0.582224 -4.86891 -0.215072 2.43175 -0.208479 -2.00155 24.546 13.2083 5.25885 4.60251 21.4098 4.29728 -0.221637 107.034 20.4041 35.5617 6.8541 9.0021 7.03206 11.6205 -12.198 -67.8024 -0.00472888 -0.0102082 0.0236571 0.0923897 -0.496983 0.192133 -0.080472 0.0166433 -0.0315229 0.0474965 -0.0199401 -0.420874 -0.0261395 -0.165537 0.109621 -0.11888 -0.872829 -0.680667 -0.138871 -1.10528 -0.0568041 3.57557 1.01389 1.17866 0.433588 0.819247 35.8854 -0.326515 13.1302 0.242448 8.49532 -1.05521 0.146578 -0.393717 0.0458297 0.419951 0.0500519 -0.160145 -13.4178 -0.566552 -5.01972 -0.209273 2.36393 -0.202861 -2.04163 24.4293 12.8489 5.30148 4.47729 20.8245 4.18042 -0.15235 103.474 19.8356 34.3756 6.66318 8.74673 6.83615 11.2299 -12.3854 -69.041 0.135568 0.152116 0.911755 -0.767122 -1.3789 0.227304 2.43447 -0.0907641 0.799754 -0.145149 0.464681 6.49092 -0.283276 2.18407 -0.256924 1.4201 -36.4523 -1.05516 -12.4628 -0.803846 -7.23559 -29.0917 -2.41424 -9.69595 -1.1817 -5.857 92.9722 -4.30729 30.673 -2.88129 18.3328 32.6285 -0.75085 10.8028 -0.285605 -1.21047 -0.247484 3.54619 205.616 -5.88664 69.0183 -1.8985 -5.32012 -1.94398 23.3995 1094.82 24.7944 371.417 9.59898 19.2893 9.05036 128.19 -828.965 -52.928 -277.433 -18.5529 -27.6724 -18.3698 -92.9174 388.248 1598.37 0.135724 0.157129 0.877663 -0.737493 -1.35543 0.225922 2.40186 -0.088061 0.789309 -0.140858 0.45892 6.50488 -0.275235 2.1883 -0.249579 1.41972 -35.2648 -1.02413 -12.0583 -0.780011 -6.99889 -28.1261 -2.34324 -9.37344 -1.14593 -5.66136 90.8903 -4.18619 29.9883 -2.80024 17.9242 32.0347 -0.728369 10.6078 -0.277108 -1.17453 -0.24002 3.4833 203.989 -5.71951 68.4658 -1.84455 -5.16795 -1.88878 23.2064 1060.92 24.0713 359.936 9.32088 18.7234 8.78768 124.24 -802.954 -51.3832 -268.72 -18.0109 -26.848 -17.8331 -89.9921 380.254 1569.45 -0.036498 -0.0605946 -0.0881727 0.693641 0.0147351 -0.626507 -0.684813 -0.0140568 -0.223952 -0.00762252 -0.126891 -2.73994 -0.0679357 -0.889548 -0.00447081 -0.504365 3.03986 0.321392 1.00583 0.19364 0.274666 26.5589 -0.666336 8.52749 -0.758787 5.1856 -1.41319 -0.303998 -0.763189 -0.838644 -0.592834 -9.42578 -0.142367 -3.10386 -0.0407784 -0.0807404 -0.0492638 -1.00731 -90.0277 -1.47571 -29.5024 -0.481358 -0.113257 -0.497273 -9.48726 -80.0359 -6.14922 -26.5673 -2.03571 -3.71408 -1.97881 -8.81022 764.585 -10.1287 248.878 -3.70756 -11.5978 -3.04425 79.0068 -114.7 -554.933 -0.0403136 -0.070377 -0.0763769 0.664529 0.0334575 -0.614448 -0.709807 -0.0138742 -0.232417 -0.00757163 -0.132262 -2.91193 -0.0661609 -0.947572 -0.00448287 -0.540099 2.79056 0.309729 0.922804 0.186555 0.232761 25.6385 -0.650214 8.22936 -0.740379 5.00468 -2.06471 -0.297718 -0.972843 -0.817072 -0.715283 -9.56511 -0.140306 -3.15148 -0.0402544 -0.0799635 -0.048527 -1.02402 -92.8952 -1.43714 -30.4731 -0.468776 -0.113059 -0.484279 -9.82096 -74.9048 -5.93017 -24.8576 -1.9625 -3.58082 -1.90746 -8.24004 739.961 -9.89189 240.83 -3.62013 -11.3255 -2.97461 76.4291 -115.17 -560.126 0.045366 0.0784401 0.103581 -0.858873 0.5944 0.160551 0.774825 -0.0269956 0.258045 -0.0687353 0.180377 3.48383 -0.0473285 1.1741 -0.271252 0.820293 -4.37948 -0.0579563 -1.44252 0.0196439 -0.837336 -31.067 1.52835 -11.0211 0.540701 -7.47955 -40.5736 -0.116269 -13.1561 -0.864268 -8.58013 9.77647 -0.223608 3.25847 -0.0697876 -0.563615 -0.0680061 1.0863 113.475 -1.01174 38.1149 -0.320099 -5.77824 -0.32497 12.9039 141.302 1.36532 46.7769 0.325274 -0.277438 0.474979 15.3175 -844.279 25.6389 -294.446 9.21843 7.83982 8.73641 -107.109 109.244 608.351 0.0481834 0.0867434 0.0901497 -0.826351 0.561257 0.161871 0.787429 -0.0262326 0.262268 -0.0667337 0.182246 3.61257 -0.0459947 1.21674 -0.26349 0.842797 -4.0292 -0.0558244 -1.32598 0.0198407 -0.767885 -30.05 1.48739 -10.6632 0.526909 -7.24023 -38.8788 -0.112582 -12.6002 -0.839455 -8.22661 9.79051 -0.217287 3.2633 -0.0678126 -0.547185 -0.0660817 1.088 115.175 -0.983221 38.6753 -0.311071 -5.61284 -0.315798 13.0864 132.425 1.31608 43.8211 0.312215 -0.285815 0.458051 14.3362 -818.089 24.9532 -285.347 8.97195 7.64392 8.50266 -103.822 108.599 607.248 0.00397403 0.0111705 -0.0182001 -0.0149547 0.131603 -0.0532236 0.0700413 -0.019604 0.0231781 -0.0535692 0.0145612 0.497459 -0.0321038 0.161262 -0.214011 0.0963034 0.771945 0.414913 0.249398 0.69206 0.151813 -0.528957 -1.17965 -0.179387 -0.612414 -0.110925 -9.27452 0.0836665 -2.89142 -0.0283103 -1.70231 0.904069 -0.166634 0.300086 -0.0550252 -0.455069 -0.0563792 0.0994965 16.262 -0.691913 5.32416 -0.235922 -4.61135 -0.24307 1.7135 -24.245 -8.67165 -7.93307 -3.22068 -14.4456 -2.94744 -2.55051 -14.2235 -21.3641 -4.80084 -7.4522 -11.1049 -7.36891 -1.63762 10.3129 69.7097 0.00442813 0.0122917 -0.0190781 -0.0133491 0.125647 -0.050994 0.0729095 -0.0190638 0.0241414 -0.0520889 0.0151268 0.5146 -0.0312198 0.167111 -0.208112 0.0998364 0.779419 0.403658 0.252163 0.673221 0.153468 -0.492865 -1.14694 -0.167252 -0.595371 -0.103532 -8.93698 0.0816469 -2.78433 -0.0272667 -1.63887 0.920007 -0.162043 0.305456 -0.0535088 -0.442494 -0.0548257 0.101316 16.4798 -0.67286 5.39962 -0.229425 -4.48423 -0.236376 1.74048 -24.1759 -8.43639 -7.9153 -3.13321 -14.0524 -2.86745 -2.54793 -13.4437 -20.7718 -4.53891 -7.24559 -10.7959 -7.16464 -1.54905 10.3765 70.0247 -0.303343 0.197504 -1.17038 -1.30366 -1.06454 1.30643 -5.38426 -0.00741201 -1.84341 -0.121334 -1.16906 8.5733 -0.0957988 2.8608 -0.127715 1.82289 43.7825 -1.42089 14.6514 -1.55601 8.17418 -49.0693 -4.08717 -17.3063 -3.25516 -10.1222 76.4053 0.171075 25.7834 0.0185445 15.8553 -71.7564 -0.147453 -24.3891 0.0492146 -1.15823 -0.0202645 -8.45314 277.966 -2.02864 92.7632 -0.705389 -2.68492 -0.669758 30.9407 -1227.65 22.0219 -411.133 9.30044 25.5992 7.76708 -137.772 -1385.96 -80.972 -480.221 -29.5956 -66.9126 -28.2212 -172.275 -850.281 -1823.58 -0.293021 0.196899 -1.14239 -1.26363 -1.0433 1.27278 -5.21866 -0.00714806 -1.78684 -0.117941 -1.13335 8.44173 -0.0931243 2.81691 -0.124128 1.79371 42.6575 -1.38098 14.275 -1.51259 7.96562 -47.6417 -3.97418 -16.8043 -3.16476 -9.82807 74.5927 0.16651 25.1708 0.018435 15.4773 -69.6277 -0.142866 -23.6664 0.0480429 -1.12588 -0.0195256 -8.20318 272.572 -1.97199 90.9632 -0.685697 -2.60946 -0.65105 30.3408 -1195.38 21.4007 -400.326 9.03977 24.8834 7.54829 -134.152 -1346.39 -78.7342 -466.527 -28.7781 -65.0559 -27.4414 -167.375 -825.522 -1765.25 0.0309647 0.0178742 0.238734 -0.277886 0.196337 -0.18352 0.549931 -0.064447 0.167814 -0.105091 0.0451918 0.809383 -0.144812 0.176069 -0.344426 -0.0410776 -9.09728 0.380836 -2.95872 0.46471 -1.70767 -9.90191 0.0865836 -3.28603 -0.0303889 -1.91591 -14.2962 3.35746 -4.97016 2.03008 -3.26886 7.27416 -0.560529 2.29093 -0.204267 -0.91429 -0.18212 0.673906 26.6863 -3.13557 6.86873 -1.10412 -7.45284 -0.993045 0.908143 260.511 -6.7439 85.5804 -2.3098 -8.47202 -2.09616 27.7575 -265.045 1.09284 -88.1541 0.637931 -1.08801 0.655568 -29.2392 85.3798 323.46 0.0314051 0.0205452 0.229482 -0.267755 0.185679 -0.176929 0.546271 -0.0626736 0.167025 -0.102201 0.0462427 0.855828 -0.140867 0.194124 -0.335007 -0.0262345 -8.79757 0.370842 -2.86072 0.452366 -1.65044 -9.58713 0.0844759 -3.18146 -0.0292783 -1.85464 -13.7131 3.26761 -4.77019 1.9759 -3.14101 7.17584 -0.545102 2.26188 -0.198652 -0.889138 -0.177105 0.666718 27.445 -3.05016 7.17727 -1.07405 -7.24902 -0.965988 1.04891 252.435 -6.5674 82.9207 -2.24934 -8.24721 -2.04143 26.8906 -257.032 1.06749 -85.488 0.622035 -1.0534 0.63924 -28.354 83.9343 319.975 -0.115073 -0.0897327 -0.732281 0.234922 -0.264138 0.706954 -1.97934 0.013992 -0.694715 -0.0161622 -0.44933 -3.9039 -0.054066 -1.52388 -0.109021 -1.07608 29.6924 -0.362574 10.656 -0.593525 6.54153 8.82291 -1.93328 2.69313 -1.41768 1.47914 19.1109 -1.08213 6.40349 -0.814427 4.09792 -25.4768 0.107435 -8.81248 0.0328429 -0.158283 0.0324512 -3.13786 -126.458 -1.18931 -46.9723 -0.456514 -2.37896 -0.398318 -18.8138 -903.733 6.06651 -317.628 2.90944 10.2969 2.52064 -116.826 249.127 -35.3379 78.4625 -10.2114 -25.8045 -11.2509 23.1032 -291.322 -1206.36 -0.113405 -0.0911008 -0.708204 0.224979 -0.250222 0.685179 -1.93735 0.0135824 -0.679776 -0.0157421 -0.439486 -3.87831 -0.0526089 -1.5092 -0.106045 -1.06282 28.7901 -0.352779 10.3338 -0.577401 6.34391 8.51291 -1.8802 2.59664 -1.37884 1.42497 18.3394 -1.05208 6.14519 -0.792147 3.93553 -24.8795 0.104272 -8.60472 0.0318716 -0.154131 0.0314883 -3.0632 -124.724 -1.15723 -46.2609 -0.444164 -2.314 -0.387585 -18.4895 -877.021 5.90377 -308.262 2.83059 10.0185 2.45252 -113.396 240.974 -34.3682 75.8713 -9.93191 -25.0981 -10.9425 22.3237 -284.167 -1178.83 0.00159111 0.00271914 0.00288922 -0.0281495 0.00239752 0.0266408 0.0281418 0.0647848 0.00498801 0.0652199 0.00962089 0.116438 -0.113945 0.0530653 -0.0669367 0.0450066 -0.120167 -1.10663 -0.0337075 -1.32744 -0.0425276 -1.10409 -1.25925 -0.0464172 -0.670174 -0.00933498 -0.155825 -0.0732943 -0.00349333 -0.991969 0.0848026 0.368875 0.563338 0.0851422 0.183202 0.567288 0.200391 0.00414541 3.67732 -2.37805 1.5245 -0.70343 -1.39652 -0.722901 0.697786 3.80982 23.5952 1.13561 8.04778 28.303 7.77251 0.278304 -32.5288 -25.0982 -4.60904 -8.83882 -13.4329 -7.79445 2.62979 4.28523 21.2768 0.00165928 0.00291399 0.00253173 -0.0271061 0.00188797 0.0260511 0.028333 0.0629747 0.00517749 0.0633989 0.00955282 0.118836 -0.110748 0.0534706 -0.0650561 0.0448847 -0.110907 -1.0756 -0.030794 -1.29021 -0.0401455 -1.06816 -1.22383 -0.0434052 -0.651286 -0.00801759 -0.136378 -0.0712302 0.0016691 -0.964168 0.0854896 0.367053 0.547598 0.0856174 0.178084 0.551449 0.194793 0.00499829 3.69252 -2.31132 1.52131 -0.683685 -1.35728 -0.702611 0.691479 3.5775 22.9335 1.06183 7.82209 27.5093 7.55453 0.256453 -31.5193 -24.3922 -4.44631 -8.59008 -13.0544 -7.57502 2.56791 4.23914 21.1081 0.26901 0.0185694 1.68446 1.01151 -0.691655 -1.41442 4.77616 -0.169011 1.72963 -0.226697 1.119 0.766447 -0.0685686 0.161041 -0.230043 -0.0152399 -63.4936 -1.57201 -19.5921 -1.41714 -10.1296 38.4911 -2.5054 12.8223 -2.44544 7.41757 48.4283 -1.20896 15.509 -1.72835 8.8376 63.6466 -1.47517 22.4747 -0.532435 -1.90648 -0.492701 8.33942 24.3601 -1.47218 6.09644 -0.494911 -4.92932 -0.460464 0.659957 1794.53 31.2095 570.4 9.93648 29.9337 9.04411 172.349 1099 -43.1331 366.743 -15.7423 -42.8322 -15.3556 122.095 754.051 2262.08 0.260379 0.0151769 1.64039 0.980982 -0.667826 -1.37664 4.63348 -0.16435 1.67824 -0.220481 1.0859 0.683406 -0.0666784 0.135932 -0.223777 -0.0272437 -61.785 -1.52866 -19.0662 -1.3782 -9.85935 37.3779 -2.43671 12.4514 -2.3783 7.20252 46.9241 -1.17577 15.0249 -1.68103 8.55992 61.7922 -1.43449 21.8216 -0.51775 -1.85423 -0.479113 8.09816 22.3579 -1.43159 5.48412 -0.481268 -4.79507 -0.447774 0.493229 1745.79 30.3487 554.925 9.66249 29.1107 8.79478 167.685 1067.67 -41.9517 356.29 -15.3108 -41.6569 -14.9347 118.614 732.36 2194.63 -0.00103726 -0.000796176 -0.00906271 -0.00653414 0.0104788 0.00918267 -0.0182175 0.130024 0.00086902 -0.0788435 0.0173456 -0.0325169 -0.73864 0.127895 -0.589481 0.105629 0.373818 1.2099 0.35008 -0.648173 0.290273 -0.249837 -13.4332 0.495741 -7.77414 0.301647 -0.692347 -9.5265 0.53254 -6.14744 0.333399 -0.241309 1.15103 -0.0191849 0.420004 -0.698802 0.406866 0.0276752 -1.01334 -15.4824 2.56983 -5.03441 -12.3561 -5.11923 2.83942 -11.5473 -24.9218 -8.4942 -8.86354 13.311 -8.63937 -5.97062 -7.17821 -257.631 8.69459 -90.5406 -149.113 -86.6622 11.5763 -2.84521 -10.4863 -0.000974363 -0.000693247 -0.00889109 -0.00627918 0.0100607 0.0089731 -0.0174104 0.126424 0.000946642 -0.0766574 0.0169273 -0.029921 -0.71818 0.124919 -0.573152 0.103044 0.365098 1.1764 0.340931 -0.630209 0.282567 -0.241498 -13.0611 0.482492 -7.55877 0.293588 -0.668933 -9.26261 0.519209 -5.97715 0.325019 -0.231946 1.11916 -0.017753 0.408375 -0.679427 0.395601 0.0272138 -0.949743 -15.0535 2.51053 -4.89496 -12.0139 -4.97743 2.76476 -11.2611 -24.2318 -8.27018 -8.61811 12.9421 -8.40015 -5.80903 -6.95219 -250.494 8.46299 -88.0325 -144.982 -84.2615 11.2588 -2.74268 -10.0629 0.100891 0.143364 0.548381 -1.09308 -0.943602 0.608646 1.74947 -0.123268 0.621748 -0.107867 0.393941 6.04894 0.00989387 2.23528 -0.228972 1.43985 -23.921 -1.29654 -7.95958 -0.706317 -4.70096 -41.7621 2.45604 -13.5179 1.034 -8.66379 63.3544 -0.333026 21.9404 -1.06433 13.5369 22.6417 -1.02437 7.90541 -0.36003 -0.881583 -0.353173 2.85766 189.841 0.264992 67.8738 0.0683812 -4.70666 0.0431928 25.7539 784.381 30.3653 261.733 10.2824 17.2201 10.0267 87.1527 -1197.86 34.4869 -393.157 13.2479 11.2234 11.9731 -126.422 260.157 1213.26 0.100988 0.146404 0.525738 -1.05621 -0.928636 0.595923 1.72578 -0.119717 0.612864 -0.104711 0.388094 6.0271 0.00975364 2.22198 -0.222452 1.42916 -23.0938 -1.25923 -7.68387 -0.685571 -4.53725 -40.4765 2.39157 -13.1001 1.00788 -8.3969 61.9694 -0.323285 21.4562 -1.03412 13.2363 22.2268 -0.994823 7.75788 -0.349623 -0.855723 -0.342957 2.80279 187.611 0.260433 67.004 0.0673791 -4.5726 0.0429179 25.3779 759.019 29.4934 253.263 9.98754 16.7171 9.73921 84.3267 -1162.16 33.6013 -381.42 12.9074 10.9617 11.6668 -122.632 254.77 1190.35 0.00519445 0.00437866 0.0393203 -0.0802861 0.0297547 -0.0165092 0.0862095 -0.0214119 0.0342046 -0.147133 0.0352692 0.190456 -0.000559365 0.0724487 -0.610009 0.105577 -1.73769 0.119455 -0.583997 0.550849 -0.376332 -2.89686 1.91621 -1.13237 0.705023 -0.60937 -2.0846 -1.20774 -0.562144 -0.854035 -0.282133 1.07009 -0.176853 0.402012 -0.0568481 -1.21491 -0.061732 0.163651 6.15997 -0.0117401 2.246 -0.00168856 -13.0952 -0.0252543 0.875541 57.6523 -2.59524 19.33 -0.858086 -12.1191 -0.781251 6.51039 -78.4237 34.2198 -29.1736 10.6214 12.3558 11.2467 -11.6712 11.7986 52.9145 0.00513715 0.00448098 0.0380072 -0.0778867 0.0285701 -0.0159262 0.0845435 -0.0208218 0.0334988 -0.143078 0.03444 0.189996 -0.00054333 0.0720489 -0.593197 0.103627 -1.68473 0.116177 -0.566211 0.535692 -0.364943 -2.81367 1.86346 -1.10004 0.685648 -0.591897 -2.01435 -1.17444 -0.542371 -0.830464 -0.271775 1.04647 -0.171979 0.392892 -0.0552815 -1.18143 -0.0600307 0.159795 6.09304 -0.0114033 2.2184 -0.00163757 -12.7343 -0.0245541 0.862851 55.9514 -2.52402 18.7599 -0.834539 -11.7856 -0.759819 6.31848 -76.202 33.2779 -28.3494 10.3291 12.0162 10.9371 -11.3428 11.522 51.7835 -0.484126 0.871728 -0.138106 -0.965062 -1.54363 -0.815384 -8.72745 -0.213557 -3.13425 -0.471408 -2.04652 37.015 -0.846399 12.4592 -0.590793 7.3783 5.27469 0.514368 2.32548 -0.0381756 1.47147 -36.8708 -4.18543 -14.6913 -3.58264 -10.3024 105.592 -0.939822 35.2517 -1.21732 21.3031 -118.063 -2.03923 -41.4947 -0.714883 -4.43385 -0.78621 -15.3288 1177.96 -17.6397 395.302 -5.87724 -12.1595 -5.86335 133.554 -150.492 -10.1029 -61.159 -3.57346 0.363661 -3.36605 -27.8786 -1057.11 -86.151 -399.538 -33.4917 -72.966 -32.7161 -166.308 -1419.85 -910.218 -0.46922 0.851312 -0.137551 -0.935153 -1.5069 -0.791107 -8.47267 -0.207624 -3.04307 -0.458336 -1.9872 36.0708 -0.822983 12.1411 -0.574419 7.19018 5.19096 0.50059 2.2822 -0.0366791 1.44387 -35.7907 -4.06885 -14.2648 -3.48299 -10.0051 102.879 -0.913862 34.3458 -1.18342 20.7554 -114.679 -1.9826 -40.3074 -0.695037 -4.31092 -0.764391 -14.8915 1147.09 -17.1517 384.94 -5.71463 -11.8225 -5.70112 130.051 -147.513 -9.83204 -59.8679 -3.47752 0.345215 -3.27584 -27.245 -1026.74 -83.753 -388.11 -32.5601 -70.9374 -31.8061 -161.581 -1379.54 -878.823 -0.580996 1.44439 0.35777 -4.29494 -6.409 1.44636 -10.1794 -0.805163 -3.58729 -0.978449 -2.46947 60.839 0.0774947 19.811 0.385358 11.8748 -14.4744 -1.02939 -7.01505 -1.11252 -5.56542 -176.359 0.0285393 -62.5222 -2.19949 -41.505 418.192 -2.05211 132.388 2.25166 77.782 -133.904 -7.3041 -46.4004 -2.4678 -8.94447 -2.65206 -16.7172 1919.97 1.63308 630.801 0.538201 8.70934 0.563248 204.059 440.963 22.0668 191.688 13.7195 23.7901 7.18946 94.4976 -5433.1 -29.4063 -1896.77 -10.1187 -70.0746 -12.6425 -687.413 -1566.13 189.963 -0.56092 1.41235 0.339173 -4.16502 -6.2415 1.40957 -9.85963 -0.78224 -3.47518 -0.950544 -2.39317 59.3043 0.075306 19.3129 0.374643 11.5764 -13.8927 -0.998982 -6.75911 -1.07973 -5.373 -171.2 0.0306484 -60.696 -2.13492 -40.2954 406.82 -1.99369 128.797 2.18915 75.6749 -129.838 -7.0962 -44.9951 -2.39755 -8.68947 -2.57659 -16.2132 1869.6 1.58695 614.274 0.523 8.46692 0.547342 198.728 424.988 21.4165 185.097 13.3225 23.0903 6.97734 91.4338 -5275.96 -28.5155 -1841.95 -9.80978 -68.0449 -12.2635 -667.57 -1519.4 198.794 -0.232778 0.0963987 -1.02744 -0.941886 -0.970761 1.30491 -3.91913 -0.0202671 -1.42506 -0.0865383 -0.931329 4.24066 -0.0264595 1.20772 -0.0971698 0.656837 43.5412 -0.638023 14.2762 -1.44706 7.94929 -32.2207 -2.16817 -10.7953 -1.76104 -6.65788 70.343 -0.0757795 23.5846 0.387539 14.5796 -49.585 -0.181815 -17.5467 -0.0725338 -0.760418 -0.0843483 -6.52886 138.234 -0.558815 41.6576 -0.175675 -2.07012 -0.188858 10.953 -1382.37 12.0636 -456.019 3.57114 28.1379 3.39593 -148.857 -827.486 -39.8262 -277.451 -12.9618 -32.7908 -13.1998 -93.2529 -557.92 -1521.36 -0.223771 0.100693 -1.00636 -0.910885 -0.956002 1.27362 -3.79014 -0.0197031 -1.37883 -0.0841521 -0.901477 4.27494 -0.0257015 1.22481 -0.0944436 0.669055 42.5043 -0.620289 13.9371 -1.40708 7.76279 -31.2538 -2.1085 -10.4713 -1.71242 -6.45836 68.8539 -0.073482 23.0848 0.377614 14.2686 -48.0489 -0.176763 -17.0069 -0.0705257 -0.739464 -0.0820182 -6.33037 137.711 -0.542787 41.6049 -0.170618 -2.01201 -0.183435 11.0161 -1347.93 11.7273 -444.672 3.47119 27.3592 3.30082 -145.161 -803.455 -38.7313 -269.393 -12.605 -31.8869 -12.837 -90.5435 -541.176 -1469.5 +46 -0.00772366 -0.0176173 0.062445 0.200623 -1.29043 0.54909 -0.144289 -0.0228795 -0.0533902 -0.0143475 -0.0395327 -0.804476 -0.0401777 -0.290777 0.0209856 -0.219748 -2.37675 0.578543 -0.801746 0.494206 -0.506021 7.69502 -0.528599 2.46644 -1.03998 1.41996 92.9108 0.947502 29.9397 0.664003 17.7298 -1.95141 -0.204779 -0.698035 -0.0692067 -0.129472 -0.0677223 -0.265874 -26.5313 -0.871985 -9.33625 -0.282397 0.445715 -0.27616 -3.44401 67.2174 -10.6488 22.6189 -3.47353 -9.0477 -3.61956 7.79279 222.023 -9.53496 72.4045 -3.26741 -19.1939 -3.7381 23.2123 -23.2604 -133.958 -0.00914197 -0.0211052 0.064175 0.191541 -1.24818 0.532097 -0.154772 -0.0222896 -0.0567517 -0.0140003 -0.0413736 -0.868103 -0.0391088 -0.311399 0.020336 -0.230934 -2.37597 0.561975 -0.801322 0.479914 -0.505272 7.41434 -0.514609 2.37533 -1.01206 1.36682 90.1073 0.921028 29.0332 0.645244 17.1922 -2.0258 -0.199495 -0.721637 -0.0674207 -0.126331 -0.0659773 -0.272906 -27.6527 -0.848781 -9.69727 -0.2749 0.431893 -0.268834 -3.55574 66.5785 -10.3436 22.402 -3.37372 -8.78575 -3.51587 7.71474 214.579 -9.28334 69.9623 -3.181 -18.6791 -3.63887 22.4202 -23.7554 -137.008 0.130855 0.151859 0.829994 -0.805993 -0.99467 0.192974 2.35273 -0.0970095 0.705881 -0.0656999 0.398553 6.49279 -0.239599 2.18161 -0.118963 1.20198 -33.1639 -1.85855 -11.0861 -1.33968 -6.36062 -30.5596 0.0318278 -9.86745 0.0326544 -6.38513 67.168 -3.19206 23.4937 -1.71041 14.4957 31.5457 -0.808403 9.84699 -0.262678 -0.504998 -0.26799 2.82437 205.808 -4.96875 69.0175 -1.73637 -2.42109 -1.65358 23.3087 995.856 40.5624 332.787 13.4522 29.7382 13.8721 111.533 -870.73 -6.77108 -285.37 2.07086 -4.84403 -0.573446 -91.4147 375.44 1563.44 0.131646 0.158068 0.797036 -0.774209 -0.983758 0.193178 2.32688 -0.0941093 0.699551 -0.0635773 0.395544 6.53168 -0.232746 2.19425 -0.115416 1.21268 -32.045 -1.80501 -10.7121 -1.30078 -6.14355 -29.5327 0.035511 -9.53328 0.0351316 -6.17057 65.8658 -3.10167 23.0295 -1.66168 14.2064 31.022 -0.784113 9.69197 -0.254743 -0.488315 -0.25988 2.78606 204.701 -4.82658 68.6404 -1.68676 -2.34873 -1.60627 23.1768 964.246 39.3975 322.225 13.0657 28.8786 13.4742 107.994 -843.172 -6.49648 -276.305 2.04444 -4.64536 -0.526815 -88.4862 368.158 1537.47 -0.0237362 -0.0404795 -0.0604731 0.427768 0.138639 -0.420251 -0.445055 0.0501707 -0.147346 0.0333659 -0.0864148 -1.82644 0.0147915 -0.631701 -0.0714956 -0.372258 2.08905 -0.815359 0.680118 -0.743006 0.235532 16.3769 -0.934412 5.04921 -0.162897 3.05487 -10.2278 -6.57562 -2.98239 -3.93232 -1.7201 -6.12439 0.445874 -2.03308 0.154231 0.295406 0.152706 -0.671669 -59.9716 0.31258 -20.4883 0.0835861 -1.55381 0.0910036 -7.15578 -55.04 14.1316 -18.0734 4.80354 12.9681 4.69857 -5.83343 471.444 -16.306 149.441 -5.82887 -1.29101 -5.40683 44.7399 -74.5182 -364.28 -0.0261509 -0.0466535 -0.0528467 0.409614 0.147028 -0.411989 -0.460711 0.0486739 -0.152602 0.0323555 -0.089679 -1.93365 0.0143377 -0.666843 -0.06963 -0.393603 1.92617 -0.794952 0.626183 -0.723878 0.207204 15.8055 -0.910226 4.86978 -0.159913 2.94642 -10.3879 -6.39747 -3.0477 -3.82586 -1.7614 -6.20966 0.432547 -2.06182 0.149648 0.286437 0.148152 -0.681473 -61.7237 0.302968 -21.0594 0.0809532 -1.51325 0.0881547 -7.33768 -51.6624 13.7786 -16.9535 4.6837 12.6346 4.58141 -5.46436 456.186 -15.8863 144.563 -5.67856 -1.28387 -5.26784 43.2506 -74.776 -367.283 0.0453148 0.0783627 0.10267 -0.858792 0.60864 0.153296 0.774064 -0.027095 0.245373 -0.0404679 0.148088 3.48112 -0.0621387 1.15647 -0.141005 0.695077 -4.33932 -0.103604 -1.12052 -0.122624 -0.489605 -31.0636 2.00021 -11.271 0.607212 -7.64156 -41.551 0.11879 -14.0027 -0.23811 -9.17762 9.76733 -0.22444 3.15173 -0.070769 -0.327593 -0.0692311 0.984047 113.395 -1.32987 37.7287 -0.433082 -2.98052 -0.417725 12.561 139.988 2.35494 39.6407 0.708564 2.80864 0.745714 8.63173 -844.183 34.1954 -298.965 12.6727 9.04613 12.1626 -111.086 109.144 607.855 0.0481557 0.086725 0.0892067 -0.826224 0.575013 0.154847 0.786873 -0.0263291 0.250007 -0.0392453 0.150885 3.61117 -0.0603963 1.20001 -0.136833 0.72128 -3.98891 -0.10021 -1.01244 -0.1185 -0.429493 -30.0458 1.94624 -10.9059 0.591592 -7.39759 -39.8261 0.115997 -13.4224 -0.230561 -8.80699 9.78316 -0.218094 3.16002 -0.0687667 -0.317669 -0.0672726 0.988733 115.123 -1.29258 38.3085 -0.420936 -2.89224 -0.405994 12.7559 131.12 2.27835 36.8727 0.684912 2.71507 0.721298 7.83175 -817.98 33.2739 -289.736 12.331 8.81707 11.8344 -107.688 108.515 606.851 -0.0100171 -0.0165028 -0.0212196 0.189772 -0.0271566 -0.171568 -0.175005 0.00941422 -0.0658818 -0.0109019 -0.0382591 -0.741296 -0.0212735 -0.279728 -0.124211 -0.164373 0.855669 -0.39407 0.239865 -0.11582 0.0934599 6.83051 -0.547124 2.36557 0.0545031 1.46112 1.84321 -6.55072 0.5902 -3.55742 0.298287 -2.25258 0.0797557 -0.815471 0.0264323 -0.0943068 0.0277145 -0.31507 -24.2997 -0.459569 -8.80631 -0.157466 -2.68559 -0.180568 -3.40569 -26.4219 8.15956 -7.8805 2.36365 2.36229 2.40211 -2.03604 184.76 -8.9508 63.2445 -3.0858 1.64412 -2.9276 22.1834 -25.6601 -137.182 -0.010804 -0.0187422 -0.0180395 0.182309 -0.0219924 -0.168308 -0.179235 0.00915191 -0.0670894 -0.0106211 -0.039029 -0.779017 -0.0206948 -0.291425 -0.120848 -0.171508 0.77813 -0.383505 0.215158 -0.11294 0.079916 6.60234 -0.532717 2.28703 0.05257 1.41281 1.6362 -6.37142 0.521746 -3.46027 0.258594 -2.26759 0.0775333 -0.818744 0.0256956 -0.0918757 0.0269425 -0.315002 -24.8851 -0.447066 -8.98245 -0.153182 -2.61287 -0.175651 -3.45177 -24.5719 7.94082 -7.28707 2.30052 2.30366 2.33791 -1.85301 178.954 -8.71615 61.263 -3.00495 1.5911 -2.85098 21.4922 -25.6094 -137.618 0.401914 -0.293904 1.64575 1.9853 0.523012 -1.55248 7.12441 -0.0248228 2.36568 0.0775732 1.49865 -12.805 0.0884361 -4.56291 -0.063682 -2.98268 -61.6045 1.73076 -20.6767 2.01987 -11.652 74.6912 6.00392 25.8629 4.11036 14.9198 -37.813 1.74653 -12.9694 1.31533 -9.00586 94.9053 -0.112885 31.6039 -0.188382 0.794804 -0.0707652 10.544 -415.671 1.85096 -144.975 0.629305 -1.47855 0.656019 -52.6145 1727.74 -25.9642 579.755 -12.1376 -32.8484 -9.29979 195.159 2109.33 119.155 721.822 42.6689 85.9412 41.5294 253.198 1124.34 2293.09 0.386139 -0.297311 1.61048 1.92073 0.527708 -1.51518 6.88659 -0.0242843 2.28659 0.0753016 1.44893 -12.7008 0.0859055 -4.52021 -0.0621185 -2.95052 -60.0977 1.68115 -20.171 1.96279 -11.37 72.4501 5.83732 25.0891 3.99513 14.4718 -37.4569 1.69822 -12.8412 1.27824 -8.89581 91.9236 -0.11106 30.6103 -0.183636 0.771719 -0.0692545 10.2121 -409.592 1.79793 -142.775 0.611276 -1.44195 0.637267 -51.7649 1683.74 -25.2124 564.991 -11.7919 -31.9163 -9.03147 190.19 2047.82 115.85 700.8 41.4863 83.5367 40.3781 245.843 1090.12 2210.51 -0.161596 -0.0693485 -1.29315 -1.26557 1.01954 1.5325 -2.82375 -0.179767 -0.945897 -0.178405 -0.534747 -2.90584 -0.235306 -0.960287 -0.345218 -0.56055 49.5009 -2.22527 15.4441 -1.8615 10.122 -45.1353 0.0502328 -15.2981 -1.57034 -9.09673 -74.4666 -8.20549 -25.0725 -5.98596 -14.8783 -37.1502 -1.60921 -12.4363 -0.563863 -1.6145 -0.552502 -4.17141 -93.3781 -5.10846 -30.9604 -1.68923 -7.5192 -1.63642 -10.1919 -1419.66 39.6067 -453.865 12.18 33.3403 11.9853 -138.597 -1208.49 -1.17159 -407.654 1.29094 -30.5321 0.022788 -139.23 -434.874 -1542.88 -0.153528 -0.0583722 -1.26613 -1.22377 0.976525 1.49563 -2.71481 -0.174818 -0.909425 -0.173447 -0.513695 -2.62995 -0.228871 -0.868452 -0.335618 -0.505775 48.3127 -2.16402 15.0769 -1.81033 9.87925 -43.7782 0.0495596 -14.8388 -1.52695 -8.82326 -71.8844 -7.97982 -24.2049 -5.82135 -14.3619 -35.8585 -1.56492 -12.004 -0.548351 -1.56967 -0.5373 -4.02643 -86.5751 -4.96876 -28.6951 -1.64302 -7.31012 -1.59165 -9.4389 -1384.11 38.5153 -442.547 11.8437 32.4229 11.6545 -135.171 -1173.35 -1.12755 -395.807 1.25997 -29.6899 0.0263176 -135.19 -420.585 -1485.84 0.182664 0.130958 1.2756 -0.0942598 -1.20933 -0.532814 3.13477 0.0314544 0.977652 0.0178858 0.586337 5.65756 0.0488584 1.8411 -0.0801894 1.124 -51.769 1.40708 -18.6071 1.19564 -11.5927 -3.53639 -0.331802 -1.28908 -0.0768528 -1.11088 88.1128 1.38492 28.3618 1.3725 15.5431 40.3181 0.289347 12.8956 0.0826587 0.184516 0.0917508 3.95883 182.84 1.08865 60.027 0.398846 -1.67788 0.376927 19.5055 1576.14 -26.3057 554.519 -10.5734 -21.2147 -9.26248 203.782 -99.8198 -6.69369 -35.3884 -1.04239 -1.81479 -1.96248 -13.2345 460.854 1868.66 0.178363 0.1293 1.23814 -0.0898833 -1.17897 -0.516893 3.05414 0.0305871 0.95267 0.0174027 0.571369 5.54269 0.0475218 1.80408 -0.0779194 1.10129 -50.2869 1.368 -18.0752 1.16251 -11.2615 -3.40482 -0.322111 -1.24211 -0.0743455 -1.07324 85.778 1.34636 27.6118 1.33445 15.1344 39.252 0.281362 12.5555 0.0803817 0.179505 0.0892215 3.85504 178.664 1.05885 58.6613 0.387919 -1.63036 0.366607 19.0648 1531.4 -25.5753 538.791 -10.2797 -20.6275 -9.00526 198.01 -96.4149 -6.49875 -34.1938 -1.01057 -1.75732 -1.90497 -12.7957 448.5 1819.69 0.00571469 0.0161669 -0.0261754 -0.0272869 0.220131 -0.0915801 0.102795 -0.0557188 0.0299014 -0.0409833 0.0149689 0.695472 0.0324843 0.208169 0.0822714 0.109489 1.13684 0.632576 0.431273 0.465384 0.271574 -1.05479 -0.829137 -0.411937 -1.38313 -0.295476 -14.9555 -0.0477762 -4.88982 0.0107223 -3.01998 1.35474 -0.48209 0.41495 -0.181427 -0.353448 -0.170835 0.114541 21.9967 0.687157 6.8448 0.173265 1.72601 0.17631 1.95597 -36.5689 -13.5758 -13.3145 -4.19062 -10.0302 -4.4057 -5.1784 -30.9238 -16.6234 -11.5767 -8.34487 -27.4318 -7.50023 -4.72295 15.7803 98.8441 0.00634986 0.0176257 -0.0273932 -0.0247235 0.210846 -0.0879124 0.106824 -0.0541291 0.0313859 -0.0397968 0.0159701 0.715914 0.0316215 0.215681 0.0800098 0.114454 1.14658 0.615176 0.433087 0.452727 0.272371 -0.989884 -0.804788 -0.388325 -1.34355 -0.279753 -14.4303 -0.046357 -4.71715 0.0105752 -2.91381 1.37682 -0.468334 0.4235 -0.176256 -0.343214 -0.165956 0.118168 22.2143 0.668893 6.93172 0.168736 1.67855 0.171695 1.99454 -36.431 -13.2023 -13.2377 -4.07548 -9.75733 -4.28448 -5.13253 -29.3626 -16.1357 -11.0152 -8.10263 -26.6469 -7.28203 -4.50766 15.8598 99.0888 -0.196458 -0.036725 -1.11795 -0.48154 -0.375909 1.16506 -3.49684 0.110401 -1.27101 0.000776088 -0.803246 -1.6064 -0.0199292 -0.638328 -0.294365 -0.376099 42.1019 1.64233 12.7151 1.00355 6.3643 -18.3582 0.82753 -6.47224 1.06962 -4.05311 26.2897 -1.27282 8.46513 -1.03648 5.16377 -46.6377 0.961439 -16.5094 0.339985 -0.0725452 0.340197 -6.16334 -52.0693 -0.429876 -19.5775 -0.126174 -6.35102 -0.17197 -8.10611 -1189.57 -31.9965 -372.902 -10.3904 -21.0499 -9.87016 -108.702 -524.489 13.5731 -181.817 3.85955 18.5837 4.81867 -64.9181 -552.771 -1742.8 -0.19211 -0.0383327 -1.08473 -0.470546 -0.361229 1.13162 -3.40977 0.107336 -1.23909 0.000705378 -0.782987 -1.61833 -0.0193837 -0.639495 -0.286312 -0.37702 40.8941 1.59679 12.3488 0.975556 6.17925 -17.8947 0.804091 -6.30805 1.03958 -3.95002 25.4123 -1.23784 8.18075 -1.00825 4.99065 -45.4335 0.934739 -16.0815 0.330544 -0.0709764 0.330752 -6.00255 -51.8397 -0.418108 -19.4404 -0.122726 -6.17726 -0.167255 -8.01721 -1155.86 -31.1094 -362.313 -10.1023 -20.4633 -9.59643 -105.602 -510.826 13.1872 -177.071 3.74925 18.0612 4.68188 -63.2175 -538.244 -1699.05 0.0331117 0.0306025 0.252446 -0.542007 0.13945 -0.0492658 0.590708 0.0758845 0.149613 0.0677626 0.0251222 1.30679 -0.0714452 0.298991 -0.125126 0.0799106 -10.3667 -0.332496 -3.43979 -0.545726 -1.90521 -20.7636 -1.05374 -6.99541 -0.991777 -3.76625 -9.18246 -1.94584 -3.38333 -1.17273 -2.17861 7.86541 0.685334 2.21026 0.254968 0.61994 0.2264 0.448623 41.3366 -1.48939 10.9284 -0.419618 -2.6074 -0.356692 1.68612 319.757 7.51184 106.405 2.38211 11.9826 2.72076 35.3835 -596.953 -26.7866 -201.583 -13.0959 -24.0994 -11.2105 -68.4888 92.9812 363.873 0.0331448 0.032004 0.243245 -0.524938 0.132032 -0.0466564 0.582761 0.0738253 0.148297 0.0659492 0.0261536 1.31773 -0.0694389 0.306467 -0.121608 0.0871805 -10.0342 -0.323001 -3.32931 -0.530289 -1.84314 -20.1491 -1.02325 -6.78827 -0.963299 -3.6537 -8.81029 -1.89115 -3.25015 -1.13968 -2.09449 7.72208 0.666729 2.17408 0.248038 0.603331 0.220267 0.444681 41.1798 -1.44756 10.956 -0.40781 -2.53409 -0.346624 1.75013 309.966 7.2979 103.145 2.31422 11.6441 2.64344 34.2983 -579.662 -26.0196 -195.743 -12.724 -23.4125 -10.891 -66.5033 91.0657 357.492 -0.0617727 -0.088506 -0.293099 0.785918 -0.512817 0.198015 -1.07349 0.0920512 -0.408975 0.0402012 -0.223341 -3.74768 -0.133138 -1.37414 -0.0849339 -0.921708 12.7638 0.913752 3.80302 0.500736 1.81882 30.0217 -4.45004 10.8599 -2.68415 6.63912 34.1742 0.949222 11.047 0.968447 6.51848 -13.9032 0.769784 -5.0906 0.259544 0.317209 0.283138 -2.02317 -117.755 -2.81084 -41.8738 -0.839925 -1.80993 -0.95649 -15.7112 -418.296 -21.0578 -129.858 -6.69176 -11.8974 -6.91211 -36.5731 861.061 -76.1507 304.467 -25.7332 -45.2002 -25.1791 113.517 -159.807 -748.142 -0.0623683 -0.0916464 -0.279059 0.758905 -0.489547 0.189147 -1.06354 0.0893935 -0.404304 0.0389595 -0.221203 -3.76016 -0.129541 -1.37488 -0.0826886 -0.91948 12.2799 0.887343 3.65398 0.485933 1.74199 29.0879 -4.32929 10.5245 -2.61157 6.4338 32.922 0.922431 10.6389 0.941021 6.27648 -13.6878 0.747535 -5.00669 0.252012 0.307323 0.274949 -1.98652 -116.911 -2.73486 -41.5207 -0.817271 -1.76203 -0.930614 -15.5455 -403.837 -20.4503 -125.299 -6.49862 -11.5473 -6.71299 -35.2359 835.218 -74.0907 295.36 -25.0396 -43.9829 -24.4998 110.142 -156.836 -735.974 0.0427452 0.0400131 0.321763 -0.659525 0.177483 -0.0617506 0.709746 0.0173835 0.222101 0.0019072 0.0826065 1.74042 0.0369201 0.52486 -0.0720114 0.105349 -14.2173 -0.341426 -4.62834 -0.011333 -2.70881 -23.7952 -0.773645 -8.12675 -0.604918 -4.64191 -12.4137 -2.08779 -4.84544 -0.79247 -3.30959 8.81119 0.144369 2.81847 0.0491894 0.0234979 0.0499656 0.857708 56.2911 0.79518 17.5788 0.274565 -1.52464 0.2787 5.05615 471.667 7.95007 154.83 2.56935 0.830455 2.66256 50.0199 -644.169 -17.0105 -218.426 -5.40882 -13.967 -5.55113 -75.241 97.158 447.56 0.0423518 0.0409484 0.310799 -0.639641 0.169258 -0.0588785 0.696673 0.0169062 0.218145 0.00187168 0.0816335 1.73623 0.0359087 0.524988 -0.0699777 0.111215 -13.7791 -0.331903 -4.48532 -0.0108493 -2.62485 -23.1087 -0.751892 -7.89252 -0.587813 -4.50776 -11.9545 -2.0301 -4.67278 -0.77026 -3.1948 8.62199 0.140405 2.75869 0.0478386 0.0229911 0.0485938 0.840047 55.6797 0.773395 17.4077 0.267042 -1.48157 0.271063 5.02133 457.644 7.72846 150.221 2.49771 0.80378 2.58836 48.5271 -625.863 -16.5339 -212.222 -5.25713 -13.5743 -5.39559 -73.1056 94.9238 438.217 -0.653333 1.1931 -0.226366 -1.39284 -1.49559 -1.33257 -11.774 -0.48409 -4.42114 -0.470264 -2.95373 50.6813 -1.0869 16.8965 -0.495511 9.94803 8.65332 -1.64473 2.64399 -0.669713 1.15674 -53.2005 -5.98767 -20.733 -4.58016 -14.5417 102.398 -1.28653 34.4492 -1.30432 20.9005 -159.258 -4.519 -57.7129 -1.62416 -4.48674 -1.70297 -22.4611 1613.09 -22.6253 537.873 -7.48479 -10.0018 -7.55394 179.435 -246.961 30.6661 -78.1281 10.0306 12.1204 9.67395 -23.2527 -1525.16 -123.32 -567.555 -51.3238 -94.0151 -48.2074 -230.796 -1915.18 -1165.61 -0.63239 1.16704 -0.226256 -1.34823 -1.46536 -1.29245 -11.4228 -0.470657 -4.2903 -0.457167 -2.86687 49.4282 -1.05679 16.4788 -0.481701 9.70268 8.53104 -1.59856 2.61039 -0.650398 1.14932 -51.6143 -5.8204 -20.1211 -4.45228 -14.1159 99.95 -1.25098 33.6245 -1.26776 20.3995 -154.627 -4.39362 -56.0407 -1.57912 -4.36184 -1.65574 -21.8143 1571.66 -21.9986 524.06 -7.27743 -9.72294 -7.34468 174.827 -242.358 29.805 -76.7193 9.74884 11.7701 9.40199 -22.8667 -1480.82 -119.878 -551.133 -49.8936 -91.3923 -46.8635 -224.168 -1860.2 -1121.61 -0.528628 1.19335 0.294617 -3.60044 -3.99544 0.942338 -9.27166 -1.1541 -3.07233 -0.977733 -2.09955 50.2166 0.0322074 16.035 0.176321 9.57508 -11.9646 -2.15274 -4.15388 -1.12909 -2.21269 -147.889 -4.74798 -52.2264 -5.25421 -32.3384 260.635 0.648997 76.5819 1.65876 44.5351 -122.006 -10.3447 -40.5657 -3.93741 -8.9065 -3.72089 -13.46 1584.24 0.680155 513.827 0.19956 4.20741 0.248672 161.85 364.965 44.7381 125.131 14.0873 23.9318 15.7419 44.1533 -4556.49 -122.689 -1586.57 -58.1173 -128.811 -53.9589 -579.502 -1427.23 -231.454 -0.512566 1.16233 0.283684 -3.49607 -3.88673 0.916967 -8.99982 -1.12144 -2.98222 -0.950027 -2.03822 48.8543 0.0312976 15.6009 0.171392 9.31593 -11.5735 -2.09151 -4.01877 -1.09677 -2.13937 -143.656 -4.61292 -50.7324 -5.10501 -31.4133 253.407 0.630793 74.4641 1.61223 43.3046 -118.472 -10.0519 -39.3905 -3.826 -8.65414 -3.61559 -13.0699 1540.67 0.660943 499.707 0.193923 4.08966 0.241648 157.411 353.573 43.4657 121.235 13.6864 23.2471 15.2944 42.7848 -4426.64 -119.204 -1541.36 -56.468 -125.156 -52.4275 -562.999 -1386.14 -220.551 -0.259317 0.106593 -1.14799 -1.06707 -0.901926 1.35728 -4.36567 -0.0999381 -1.57228 -0.105334 -1.04753 4.69153 -0.115713 1.3519 0.0465459 0.65577 48.6516 -1.63913 15.6917 -2.27927 8.69338 -36.5031 -1.94744 -13.0207 -1.46631 -8.24489 65.3992 0.114655 21.9092 0.195447 13.7577 -55.2335 -0.855695 -19.4176 -0.303129 -0.922503 -0.31149 -7.16634 152.957 -2.48561 46.4361 -0.813194 1.03771 -0.85733 12.3177 -1544.63 33.0726 -504.045 10.7105 45.4518 10.3136 -160.687 -937.461 -36.4023 -327.869 -11.964 -28.0911 -12.1949 -118.987 -621.468 -1696.88 -0.249218 0.111563 -1.12458 -1.03193 -0.890625 1.32512 -4.22143 -0.0972131 -1.52101 -0.102433 -1.01389 4.73417 -0.112531 1.37196 0.0453904 0.672158 47.496 -1.5942 15.3208 -2.21663 8.4907 -35.4071 -1.89363 -12.632 -1.42555 -7.99973 64.1017 0.111825 21.474 0.190807 13.4806 -53.5178 -0.832364 -18.8183 -0.294866 -0.897109 -0.302999 -6.9476 152.48 -2.41725 46.4024 -0.79082 1.01187 -0.83375 12.3935 -1506.22 32.1657 -491.536 10.4167 44.2017 10.0306 -156.717 -910.229 -35.398 -318.37 -11.6336 -27.3124 -11.8586 -115.555 -602.779 -1638.79 +47 -0.140745 -0.142866 -0.951155 0.602241 1.02299 0.0866611 -2.5172 0.0778628 -0.756872 0.0224373 -0.412776 -6.29856 0.0850708 -1.88471 0.021555 -0.960263 35.6055 1.08369 11.992 0.922927 6.94058 23.1017 -1.00124 7.4501 -0.723749 4.24623 -74.1067 -1.01701 -25.7659 -0.213336 -16.1762 -33.5715 0.658024 -10.4723 0.235203 0.160978 0.228064 -3.00494 -205.423 1.80494 -63.8654 0.702107 0.408605 0.637715 -18.1352 -1001.44 -23.4196 -336.647 -8.35511 -20.672 -8.17967 -114.265 666.573 -17.3423 218.253 -5.99621 -11.4189 -5.41157 70.1199 -397.423 -1679.23 -0.141645 -0.150576 -0.914776 0.575224 1.0142 0.0788797 -2.49014 0.0755919 -0.750159 0.021675 -0.409981 -6.37639 0.0826055 -1.91669 0.0207536 -0.984345 34.4327 1.05202 11.5974 0.895542 6.71026 22.2639 -0.975364 7.17692 -0.706054 4.08815 -72.7624 -0.989882 -25.2896 -0.208714 -15.8711 -33.021 0.638782 -10.309 0.228347 0.155267 0.221405 -2.96414 -205.188 1.75259 -63.9168 0.681855 0.392869 0.619245 -18.241 -970.236 -22.7402 -326.161 -8.11297 -20.0656 -7.94281 -110.71 644.318 -16.8976 210.928 -5.84179 -11.1477 -5.27378 67.7402 -389.788 -1652.67 0.00242299 0.00808619 -0.0464991 -0.0863522 0.797404 -0.384462 0.0468661 0.0273783 0.0252398 0.0579368 0.0200776 0.360219 -0.0733703 0.164511 0.0427518 0.123008 1.88217 -0.475496 0.607066 -0.692918 0.352393 -3.26711 1.77632 -0.967598 1.57267 -0.593096 -53.5669 1.65005 -17.7953 1.13469 -10.7331 0.642976 0.245236 0.300697 0.0848924 0.518138 0.0974278 0.155581 11.5678 -1.53788 4.79258 -0.457425 0.902837 -0.488574 2.21119 -56.7618 9.33779 -18.5251 2.83993 13.7193 2.83144 -5.91439 -93.0231 32.9882 -28.8259 10.5702 29.32 11.8245 -8.12796 7.7388 50.9325 0.00316815 0.00977692 -0.0470358 -0.0822244 0.772225 -0.372779 0.0528073 0.0266576 0.0269741 0.0563852 0.0209989 0.390467 -0.0712973 0.17339 0.0416117 0.127688 1.86657 -0.461941 0.602452 -0.673381 0.350094 -3.14355 1.72789 -0.929643 1.52968 -0.569761 -51.9783 1.60463 -17.2673 1.10346 -10.4147 0.689686 0.238779 0.314056 0.0826575 0.50426 0.0948501 0.158621 12.0925 -1.49443 4.94211 -0.44447 0.878755 -0.474758 2.24442 -55.9209 9.07146 -18.2562 2.7587 13.3324 2.75049 -5.8323 -89.8166 32.0892 -27.8151 10.2827 28.5186 11.5022 -7.83028 8.09947 52.7169 0.152411 0.131384 1.04537 -0.377085 -0.83385 -0.377589 2.79222 -0.133589 0.958527 -0.128507 0.641948 5.81089 -0.0473995 2.01296 -0.0990867 1.33823 -36.9451 -2.45393 -12.2891 -1.58683 -6.70332 -14.3802 -0.109357 -4.54931 0.216151 -2.59665 60.5712 -3.72514 20.3521 -2.02747 12.602 38.1359 -1.15394 12.9688 -0.398128 -1.12061 -0.380145 4.48919 189.593 -1.0022 64.8499 -0.34738 -2.10308 -0.318905 22.7046 980.952 49.1519 326.784 17.7438 31.6473 16.7041 108.729 -413.419 -3.54424 -133.262 -1.54032 2.54498 -1.40058 -41.4336 462.293 1790.46 0.153685 0.140711 1.00624 -0.355295 -0.832692 -0.361599 2.76535 -0.129717 0.94883 -0.124823 0.634406 5.93094 -0.0460171 2.05096 -0.0962316 1.3576 -35.7491 -2.38371 -11.891 -1.5415 -6.48155 -13.7668 -0.104047 -4.35127 0.212846 -2.48128 59.6976 -3.62121 20.057 -1.97066 12.4147 37.5431 -1.12039 12.7643 -0.3866 -1.08843 -0.369087 4.4166 190.432 -0.972931 65.0853 -0.337277 -2.04243 -0.309555 22.7542 950.858 47.7529 316.756 17.2397 30.7478 16.2287 105.39 -397.892 -3.40284 -128.206 -1.48279 2.52537 -1.3472 -39.8266 453.743 1764.57 -0.00587544 -0.0157482 0.0219947 0.0701513 -0.384205 0.168472 -0.101659 -0.0168018 -0.029107 -0.0415203 -0.0137477 -0.699982 0.0252604 -0.193125 -0.10786 -0.0857087 -0.978571 0.709795 -0.250086 1.02166 -0.125422 2.52744 -1.16815 0.87883 -0.294468 0.602092 26.3544 -0.128919 8.26712 -0.13255 4.67238 -1.28804 -0.140533 -0.389649 -0.0476459 -0.348061 -0.0444704 -0.103497 -22.8054 0.541619 -6.74116 0.192767 -2.32659 0.21756 -1.66585 32.1149 -15.3787 9.0655 -5.47628 -22.1371 -4.98609 1.94664 68.5944 -21.0141 23.6012 -7.14444 -5.18044 -7.11869 8.41909 -14.4222 -97.3426 -0.00654965 -0.0174651 0.0235616 0.0664005 -0.370166 0.162644 -0.105838 -0.0163423 -0.0306351 -0.040397 -0.0147751 -0.726887 0.0245579 -0.20322 -0.104943 -0.0926202 -0.998752 0.69011 -0.258965 0.993335 -0.131492 2.4248 -1.13617 0.843504 -0.286577 0.578695 25.5092 -0.125463 7.99944 -0.129096 4.5195 -1.31082 -0.136689 -0.398365 -0.0463422 -0.338643 -0.043254 -0.107149 -23.1691 0.526555 -6.88649 0.18741 -2.26367 0.211517 -1.73057 32.2529 -14.9522 9.15784 -5.32441 -21.5233 -4.84779 2.00783 66.1054 -20.4389 22.7492 -6.94899 -5.04174 -6.92384 8.11853 -14.5113 -97.8798 -0.236418 0.0162979 -1.2665 -0.843112 -0.450431 1.37662 -4.01259 -0.0327174 -1.2835 -0.0347935 -0.764294 0.765551 -0.0500661 0.480545 0.124787 0.378146 52.7648 -0.5629 17.431 -1.14942 9.91982 -30.3941 -3.14392 -10.106 -1.20909 -6.14822 32.0559 1.71873 10.5305 1.08086 6.9045 -51.16 -0.285653 -16.6029 -0.0946242 -0.330907 -0.096864 -5.22687 25.4412 -1.07902 13.3438 -0.36263 2.6985 -0.360435 7.70471 -1647.49 9.14875 -546.974 5.12218 20.8756 3.47898 -180.932 -822.568 -60.8746 -273.982 -20.5057 -24.768 -19.8338 -91.03 -580.041 -1806.61 -0.227673 0.0215695 -1.23726 -0.815182 -0.447452 1.34191 -3.88325 -0.031811 -1.24186 -0.033799 -0.739447 0.867883 -0.0486807 0.508509 0.12146 0.392504 51.4312 -0.546913 16.991 -1.11723 9.67083 -29.4734 -3.05632 -9.79968 -1.17497 -5.96203 31.5082 1.67266 10.3524 1.05226 6.78188 -49.5924 -0.277741 -16.0927 -0.0920031 -0.321488 -0.0941813 -5.06516 27.4032 -1.04916 13.8652 -0.352593 2.62654 -0.350456 7.78965 -1604.66 8.88647 -532.761 4.97784 20.2894 3.3798 -176.235 -798.429 -59.1801 -265.94 -19.9346 -24.0713 -19.2814 -88.3565 -562.73 -1748.1 0.0239748 0.0404048 0.0455647 -0.438833 0.0547126 0.405946 0.439918 0.0731151 0.157654 0.0821288 0.0920807 1.82356 0.0996518 0.672194 0.146297 0.416567 -1.6426 -1.2797 -0.476185 -1.14242 -0.130042 -16.4697 -1.03957 -5.48188 -0.119055 -3.31913 -3.6976 -1.63672 -1.23065 -0.0100742 -0.541501 5.92679 0.656849 2.07671 0.205637 0.736813 0.22422 0.759385 59.8707 2.15789 21.3542 0.69449 3.17115 0.729021 8.04638 45.4801 24.078 13.8573 8.16966 21.4746 8.14201 3.75467 -464.735 -20.9157 -154.875 -7.21371 -4.11692 -6.97442 -51.5791 70.6092 355.156 0.0263478 0.0466512 0.0379393 -0.420352 0.0409934 0.398226 0.454782 0.0711981 0.162349 0.079962 0.0950235 1.93214 0.0969782 0.706693 0.142396 0.437019 -1.47837 -1.24322 -0.423154 -1.11002 -0.10199 -15.8961 -1.00996 -5.29083 -0.114316 -3.20349 -3.15845 -1.59154 -1.05067 -0.00918708 -0.438587 6.00353 0.639619 2.09989 0.200262 0.717366 0.218337 0.765521 61.6486 2.09999 21.91 0.675881 3.0866 0.709455 8.20718 42.0048 23.3918 12.73 7.93738 20.8656 7.9101 3.39963 -449.687 -20.3213 -149.859 -7.00896 -3.97615 -6.77622 -49.907 70.799 357.937 0.202783 0.0770354 1.30421 0.351867 -0.338783 -1.06056 3.57063 0.100723 1.20836 -0.0358634 0.779685 3.37874 0.0973106 1.29386 -0.14879 0.934764 -49.815 2.19163 -16.8769 1.06094 -9.26178 12.5949 -1.83721 3.82752 -0.86802 2.24729 24.9534 2.95362 8.4958 1.52608 5.35051 47.0964 0.922657 15.8737 0.326231 -0.255661 0.295033 5.4083 110.265 2.11986 40.4053 0.733627 -3.17844 0.699863 15.9122 1427.62 -38.9517 481.903 -12.8579 -18.0326 -13.149 164.138 337.637 -32.231 106.009 -10.517 -14.8051 -10.9231 30.928 552.008 1940.96 0.198757 0.0785708 1.26567 0.345317 -0.335731 -1.02996 3.48678 0.0980243 1.17993 -0.0348426 0.761168 3.36569 0.0946967 1.28501 -0.14466 0.925197 -48.404 2.13261 -16.399 1.03248 -8.99821 12.3069 -1.78714 3.74161 -0.844166 2.19712 24.5018 2.87489 8.34051 1.48567 5.2506 45.9336 0.897923 15.4814 0.317481 -0.248303 0.287129 5.27445 108.978 2.06292 39.8783 0.713915 -3.09019 0.681063 15.6709 1387.77 -37.9033 468.453 -12.5119 -17.5494 -12.795 159.558 329.439 -31.3526 103.454 -10.2304 -14.398 -10.6255 30.1964 538.045 1894.43 0.0176216 0.0153809 0.131465 -0.250885 0.076227 -0.0486313 0.304539 0.0501031 0.087314 0.0026986 0.0228709 0.677434 0.248353 0.166627 0.12111 -0.00115857 -5.32355 -0.0939107 -1.70044 0.339448 -0.97105 -9.44513 1.62144 -3.14125 0.961769 -1.79256 -5.50563 -0.676175 -2.04889 -0.647079 -1.37302 3.92597 0.431378 1.19016 0.152262 0.0261837 0.144981 0.308169 22.0321 5.34851 6.07581 1.88404 2.6118 1.79407 1.14095 161.958 2.13797 52.659 0.807406 -6.57706 0.802867 16.6546 -266.911 29.3802 -88.934 10.8878 17.145 10.3569 -29.6524 44.9277 191.912 0.0176964 0.0163737 0.126457 -0.242642 0.0716955 -0.0465194 0.300899 0.0487128 0.0865085 0.00263459 0.0232204 0.689132 0.241444 0.172199 0.117756 0.0050277 -5.14784 -0.0911744 -1.64385 0.330138 -0.938396 -9.15822 1.57652 -3.04579 0.935202 -1.73782 -5.2645 -0.657265 -1.96247 -0.62887 -1.31706 3.85808 0.419407 1.17094 0.148036 0.02555 0.140958 0.304299 22.0758 5.19974 6.12624 1.83163 2.53947 1.74417 1.18274 156.888 2.07596 51.0042 0.784039 -6.39683 0.779673 16.1268 -259.024 28.5666 -86.3055 10.5861 16.6716 10.07 -28.7757 44.0312 188.807 -0.128178 -0.123442 -0.805951 0.452723 0.163561 0.432667 -2.23031 0.0103151 -0.656252 -0.0134601 -0.375437 -5.17449 -0.0589114 -1.63114 -0.108467 -0.904519 34.335 0.86675 11.7853 0.291953 6.92531 17.7812 -2.31146 5.39306 -1.43583 3.59686 -11.2024 0.0132659 -5.49662 -0.692407 -3.6129 -29.0775 0.0484154 -8.96192 -0.0114621 -0.171333 0.0413631 -2.52217 -162.285 -1.29401 -52.186 -0.276636 -2.32266 -0.36212 -16.1395 -1097.46 -21.2483 -373.359 -6.91399 -9.52589 -6.57711 -129.498 524.108 -39.8573 165.623 -13.3497 -24.0355 -13.4745 48.2233 -336.892 -1364.58 -0.125327 -0.121761 -0.781569 0.438374 0.161879 0.419526 -2.17427 0.00999902 -0.640031 -0.0131191 -0.366242 -5.06666 -0.0573052 -1.59785 -0.105469 -0.886648 33.3348 0.842183 11.4424 0.283428 6.72356 17.2504 -2.24778 5.23082 -1.39641 3.48921 -10.9875 0.012819 -5.37587 -0.673159 -3.53178 -28.319 0.0468229 -8.72968 -0.0112255 -0.166848 0.0401169 -2.45789 -158.514 -1.25868 -50.9833 -0.269189 -2.25844 -0.352279 -15.7743 -1065.91 -20.647 -362.628 -6.7183 -9.25169 -6.39091 -125.78 508.785 -38.7617 160.765 -12.9838 -23.3778 -13.1047 46.7957 -327.942 -1329.17 0.0149488 0.0243103 0.0333415 -0.292971 0.0551019 0.257949 0.273798 0.00433048 0.100428 0.0503542 0.0600479 1.09172 -0.0064012 0.411894 0.25806 0.25434 -1.21993 -0.118571 -0.415094 -0.431073 -0.172727 -11.1185 -0.883941 -3.65301 -0.665125 -2.29304 -3.7388 3.2107 -1.37648 1.95023 -0.77192 3.68592 0.0400742 1.31222 0.00284898 0.453906 0.00350752 0.492821 35.6858 -0.136281 12.9341 -0.0458167 5.56277 -0.0252821 5.00177 34.1323 2.26354 11.571 1.17953 8.18158 1.45586 4.0022 -317.168 -18.1446 -104.874 -6.14125 -13.7365 -5.86929 -34.3729 43.89 216.309 0.0163308 0.0279779 0.0286131 -0.281022 0.0464927 0.252826 0.282182 0.00423094 0.102997 0.049043 0.0616256 1.15476 -0.0062148 0.431639 0.251069 0.266037 -1.11448 -0.115101 -0.379489 -0.418763 -0.153021 -10.7377 -0.85858 -3.52745 -0.645984 -2.21471 -3.38692 3.12228 -1.25529 1.89702 -0.700443 3.72579 0.0391456 1.32344 0.00283231 0.442076 0.00346926 0.49519 36.7015 -0.13231 13.2453 -0.0444813 5.41206 -0.0245145 5.08727 31.8373 2.19733 10.7965 1.14565 7.94799 1.41437 3.73721 -307.002 -17.6254 -101.506 -5.96552 -13.3424 -5.70113 -33.2652 43.9364 217.69 0.0917851 0.129777 0.483011 -1.01484 -0.393569 0.284534 1.64582 -0.120789 0.619452 -0.15218 0.458216 5.55364 0.154216 1.8215 0.0882327 1.20672 -19.7699 -1.07691 -6.6406 -0.658972 -3.63609 -38.8199 5.22278 -13.9941 3.98853 -9.4888 26.3673 2.88918 6.70282 1.79264 3.25607 21.9514 -1.0323 7.96474 -0.364571 -1.292 -0.340042 3.07969 175.797 3.26704 58.0307 1.08543 1.91451 1.06808 18.997 609.121 23.4339 204.357 8.42014 14.9909 8.03542 68.8203 -1115.52 87.845 -394.245 29.9968 66.9799 31.0562 -147.678 259.717 1167.47 0.0937457 0.136841 0.459169 -0.976982 -0.399518 0.282552 1.64011 -0.117242 0.615696 -0.147664 0.45371 5.62321 0.150075 1.84572 0.0860337 1.21823 -19.007 -1.04573 -6.38461 -0.639197 -3.49135 -37.5577 5.08431 -13.5431 3.88284 -9.18699 26.1954 2.81289 6.70419 1.74569 3.27856 21.6965 -1.00192 7.86281 -0.353848 -1.25355 -0.329968 3.03459 175.61 3.17928 57.9885 1.05625 1.86662 1.03939 18.9954 587.819 22.7569 197.213 8.17788 14.5444 7.80357 66.4157 -1081.04 85.5305 -382.11 29.2097 65.2163 30.2389 -143.168 255.65 1152.66 -0.025273 -0.023317 -0.187128 0.384863 -0.103968 0.0517073 -0.435684 -0.100536 -0.131897 -0.0867502 -0.0501366 -0.975379 0.10488 -0.244238 0.111254 -0.115563 8.1867 0.429297 2.79744 0.711377 1.68149 14.7229 2.20159 4.88615 1.36494 2.47549 6.95001 -0.0102484 2.20609 -0.029092 1.41434 -5.62774 -0.87441 -1.76761 -0.327803 -0.758283 -0.321526 -0.520383 -30.5246 2.17602 -8.49429 0.706137 2.30793 0.698712 -1.68067 -268.708 -10.0784 -91.2688 -3.60327 -16.1735 -3.06473 -31.5549 422.477 46.5324 140.972 18.7788 29.1345 16.9565 47.0946 -64.6013 -261.705 -0.0247122 -0.023013 -0.181559 0.373837 -0.100521 0.0500618 -0.424786 -0.0977445 -0.12864 -0.0843439 -0.0489924 -0.955423 0.101955 -0.23984 0.108151 -0.113789 7.95097 0.417291 2.71693 0.691528 1.63309 14.3072 2.14014 4.74815 1.32683 2.40534 6.73808 -0.00998653 2.1385 -0.0283119 1.37125 -5.4817 -0.85013 -1.72197 -0.3187 -0.737248 -0.312599 -0.507112 -29.8249 2.11533 -8.30791 0.686444 2.24356 0.679224 -1.65061 -261.058 -9.79661 -88.6709 -3.50258 -15.7223 -2.97904 -30.6572 410.605 45.234 137.01 18.2549 28.3213 16.4833 45.7708 -62.8945 -254.955 -0.227725 -0.00816502 -1.2529 -0.740709 -0.354027 1.32101 -3.7502 0.00858734 -1.26314 -0.0424953 -0.78742 -0.259706 -0.0235561 -0.111069 0.0788382 -0.0516717 55.5485 -0.289557 18.3335 -1.10191 10.5727 -26.6776 -2.26418 -9.48537 -0.350318 -5.89759 25.1238 0.995179 8.35252 0.408146 5.48414 -46.4298 0.0672009 -15.5902 0.0292186 -0.391715 0.0241949 -5.27359 -7.38818 -0.50601 -2.98898 -0.151275 1.69068 -0.147442 -1.36768 -1844.94 4.86098 -611.168 2.41544 22.112 1.72409 -201.144 -721.779 -44.2799 -251.499 -15.0929 -9.73421 -13.8997 -91.0281 -511.264 -1740.39 -0.218236 0.000412086 -1.22699 -0.71328 -0.357942 1.28941 -3.62032 0.00835722 -1.21948 -0.0412548 -0.760386 -0.0732213 -0.0228838 -0.0482136 0.07687 -0.0143078 54.2086 -0.281101 17.892 -1.07085 10.3196 -25.8159 -2.20001 -9.18169 -0.338866 -5.70947 24.9119 0.96846 8.28295 0.398447 5.42986 -44.9311 0.065403 -15.0874 0.0284314 -0.380347 0.0235478 -5.10383 -3.33425 -0.491568 -1.62276 -0.14694 1.64847 -0.143213 -0.90176 -1798.33 4.71647 -595.737 2.34538 21.4873 1.67315 -196.072 -699.605 -43.0275 -243.806 -14.6661 -9.43354 -13.5061 -88.2641 -495.365 -1680.19 0.0277681 0.0190759 0.245361 0.200807 -0.246423 -0.27235 0.498717 0.38003 0.158816 0.0900278 0.090709 0.79659 -0.000193868 0.23588 -0.171417 0.148319 -9.32547 2.71378 -3.03006 0.991545 -2.03176 7.66837 -7.12239 2.36028 -2.60202 1.2678 16.8077 -2.08098 5.64049 -1.58588 3.5859 6.73809 3.43464 2.18533 1.12899 0.822456 1.16705 0.694856 25.2085 0.0024697 7.77586 0.0531137 -3.62765 0.0484986 2.18146 265.635 -50.9202 87.4549 -16.0382 -18.1874 -16.1976 28.4532 219.823 -134.901 69.7921 -49.102 -48.8199 -45.5986 20.8346 80.9835 288.124 0.0265055 0.0173826 0.239635 0.194214 -0.237744 -0.265405 0.480478 0.369531 0.152929 0.087523 0.0872929 0.74986 -0.000208109 0.221116 -0.166711 0.139264 -9.08798 2.63877 -2.95315 0.964043 -1.97987 7.43666 -6.92621 2.28837 -2.53048 1.22865 16.2797 -2.02356 5.46342 -1.54222 3.47408 6.51178 3.33975 2.11145 1.0978 0.799575 1.13481 0.67108 23.9881 0.00198606 7.38622 0.0515067 -3.52805 0.0470192 2.06283 258.682 -49.5126 85.1689 -15.5948 -17.6829 -15.7498 27.7116 213.373 -131.185 67.7367 -47.7495 -47.4777 -44.3427 20.2155 78.3846 278.16 0.356703 -0.180861 1.69431 1.74579 0.228397 -1.64616 6.2436 0.194287 2.05987 0.104912 1.27328 -7.69843 0.00523318 -2.22357 -0.132628 -1.24559 -69.0484 3.0576 -22.8938 3.0741 -12.7738 71.6342 0.407722 21.9087 1.59332 13.0844 -15.1165 -0.874579 -7.74545 -0.894099 -5.3051 82.1043 1.8514 27.2191 0.642709 1.14068 0.565349 8.97896 -243.793 0.109595 -74.1457 0.0339294 -2.8664 0.0441466 -20.0756 2108.69 -56.8543 701.014 -20.8608 -57.039 -19.0894 232.275 2206.3 20.5489 698.631 2.0275 42.8332 3.82305 206.265 960.131 2161.02 0.343021 -0.184386 1.65479 1.68803 0.235333 -1.60367 6.03556 0.188627 1.99109 0.101693 1.23088 -7.66248 0.00508432 -2.22146 -0.129052 -1.24691 -67.2674 2.96991 -22.3037 2.9859 -12.4475 69.4369 0.393331 21.231 1.54591 12.6784 -15.126 -0.850298 -7.67408 -0.869934 -5.24449 79.507 1.7976 26.3572 0.624038 1.10622 0.548853 8.69404 -240.723 0.106477 -73.3273 0.0329639 -2.78902 0.0428911 -19.9366 2052.57 -55.2214 682.363 -20.2621 -55.4001 -18.5412 226.1 2140.4 19.9093 677.687 1.94751 41.574 3.6936 200.023 930.568 2085.98 0.131383 -0.0197602 0.48288 -0.226172 -0.728257 0.602532 2.22757 0.301618 0.878465 0.0845278 0.578081 -0.794599 0.4144 -0.273151 -0.0455016 -0.0115988 -20.3729 2.46286 -6.55855 0.98557 -3.75331 -7.71127 -1.30492 -3.96488 1.99662 -2.61417 52.7776 1.52038 16.8405 0.547903 8.45822 28.2492 2.55268 10.5735 0.924279 0.730711 0.922552 4.30545 -25.1097 8.95017 -8.55332 3.13613 -0.98793 3.10111 -2.99685 645.848 -51.4315 210.485 -15.5689 -19.6966 -15.5288 66.7893 -197.818 -22.9935 -89.9879 -10.1428 33.5751 -6.70689 -45.935 318.225 987.177 0.129935 -0.0138213 0.464503 -0.215758 -0.717557 0.589386 2.18504 0.293456 0.86062 0.0822694 0.566026 -0.656335 0.403202 -0.226773 -0.0441958 0.0122012 -19.7088 2.39646 -6.34345 0.959462 -3.62898 -7.42891 -1.26884 -3.83279 1.94321 -2.52838 51.6737 1.47937 16.4932 0.533506 8.29481 27.6342 2.48361 10.3373 0.899265 0.711181 0.897587 4.20565 -21.9075 8.70832 -7.47954 3.05137 -0.959587 3.01731 -2.63402 625.979 -50.0451 203.991 -15.1495 -19.1755 -15.1104 64.715 -191.2 -22.3581 -87.1271 -9.8636 32.6773 -6.52114 -44.5475 310.873 968.746 +48 -0.135366 -0.139587 -0.892174 0.615917 0.774667 0.129136 -2.42218 0.0799502 -0.833337 0.0972489 -0.500324 -6.15913 0.11064 -2.23737 0.240308 -1.35371 33.39 0.956679 11.7609 0.567436 6.97967 23.6269 1.06367 7.13998 1.13174 4.06211 -56.2105 -2.3763 -19.8852 -0.586807 -12.3082 -32.3094 0.677736 -11.01 0.235664 0.825672 0.225837 -3.83615 -200.93 2.35784 -70.9871 0.815874 5.13422 0.801452 -26.3816 -939.057 -20.8435 -325.341 -7.31875 -13.791 -7.00162 -116.824 681.732 22.4806 213.98 6.94092 24.3829 7.62863 62.2486 -382.513 -1624.12 -0.136495 -0.147588 -0.857249 0.588345 0.773069 0.12009 -2.39846 0.0776197 -0.824757 0.0944193 -0.49526 -6.24512 0.107467 -2.26106 0.233465 -1.3678 32.2751 0.928487 11.3715 0.54983 6.74761 22.7711 1.03253 6.8742 1.09818 3.90841 -55.3721 -2.31167 -19.5753 -0.571899 -12.1123 -31.8002 0.657932 -10.834 0.228789 0.801593 0.219233 -3.77313 -200.912 2.29019 -70.8731 0.792466 4.98798 0.778447 -26.2702 -909.51 -20.2346 -315.146 -7.10501 -13.3739 -6.79709 -113.191 658.992 21.8257 206.75 6.73807 23.6652 7.4063 60.0786 -375.347 -1599.42 -0.000685597 -0.00209593 0.0111064 0.0222619 -0.194026 0.091347 -0.0131454 -0.0510104 -0.00661708 -0.0647088 -0.00605007 -0.0932102 -0.0205201 -0.0251676 -0.0600264 0.0119818 -0.449793 1.0863 -0.114244 0.978128 0.00483064 0.842379 -1.22912 0.286112 -1.51774 0.0309801 13.0336 0.824696 4.00337 0.343209 2.28345 -0.179872 -0.455016 -0.0800608 -0.159596 -0.577261 -0.160265 -0.0396786 -2.99172 -0.432151 -0.873969 -0.180729 -1.26246 -0.170963 -0.213619 13.567 -21.723 3.81 -7.30436 -19.5612 -7.0678 0.784981 23.9857 -23.1676 8.12921 -8.72814 -28.7081 -8.55533 2.79079 -2.16217 -13.6171 -0.000870856 -0.00251934 0.0112576 0.0212087 -0.187875 0.0885569 -0.0146016 -0.0496054 -0.0070457 -0.062928 -0.00625398 -0.100743 -0.0199606 -0.0278497 -0.0583731 0.00961471 -0.446521 1.05608 -0.114148 0.95092 0.00281722 0.810731 -1.19524 0.275381 -1.4758 0.0283893 12.6462 0.801738 3.88369 0.333631 2.21491 -0.191113 -0.442483 -0.0832967 -0.1552 -0.561375 -0.155852 -0.0404276 -3.12136 -0.420367 -0.920754 -0.175784 -1.22768 -0.166288 -0.231471 13.3752 -21.1187 3.76592 -7.10117 -19.017 -6.87117 0.783815 23.1629 -22.5291 7.85059 -8.48751 -27.9149 -8.31948 2.69522 -2.24687 -14.0433 -0.132947 -0.117556 -0.878026 0.401221 0.263071 0.492086 -2.4379 0.173622 -0.786498 0.10786 -0.453211 -5.20886 0.106936 -1.56817 0.108758 -0.873986 31.0191 3.20166 10.3516 2.08734 5.50842 15.312 -1.28028 5.48366 -0.264574 3.28899 -19.3651 2.32552 -5.76425 1.43778 -3.2443 -33.3067 1.52478 -10.8689 0.455189 0.938973 0.496522 -3.4643 -170.052 2.2889 -53.0674 0.721413 2.31532 0.766136 -15.2891 -823.506 -61.4865 -274.93 -21.329 -39.9465 -20.8553 -91.8643 440.319 -23.0645 154.224 -8.18471 -3.36996 -7.96278 56.4903 -403.814 -1575.46 -0.134549 -0.126776 -0.843863 0.379205 0.276677 0.473185 -2.41885 0.168666 -0.780877 0.104746 -0.450444 -5.33489 0.103933 -1.61481 0.105645 -0.90393 29.9919 3.11116 10.0088 2.02843 5.32071 14.6815 -1.24759 5.2629 -0.259851 3.1564 -19.5867 2.25988 -5.85744 1.39712 -3.30643 -32.8289 1.4812 -10.7162 0.442129 0.911801 0.482313 -3.41781 -171.198 2.22459 -53.5492 0.701126 2.249 0.744606 -15.5159 -797.832 -59.7531 -266.358 -20.7278 -38.8218 -20.2674 -88.9993 424.217 -22.4782 148.649 -7.9763 -3.32596 -7.7601 54.4904 -396.707 -1554.57 -0.0133401 -0.0231586 -0.0251713 0.232358 0.0121554 -0.227614 -0.227867 -0.018804 -0.0715589 -0.0424667 -0.0352901 -1.0286 -0.050787 -0.334162 -0.152638 -0.17569 1.05815 0.180242 0.35423 0.533007 0.145023 8.40277 0.396356 2.79862 0.405537 1.73672 -0.921974 -3.48225 0.0713755 -1.06633 0.302591 -2.87526 -0.157541 -0.922168 -0.0484034 -0.357627 -0.0523275 -0.283706 -33.5039 -1.09237 -10.9852 -0.356788 -3.293 -0.372772 -3.5444 -34.0727 -3.93743 -11.4028 -1.45363 -11.6031 -1.3645 -3.84329 228.336 7.7483 76.3279 3.15104 7.88498 2.39031 25.6322 -32.1291 -179.203 -0.0141747 -0.0256134 -0.0213516 0.223338 0.0167708 -0.223036 -0.231624 -0.0182909 -0.0729371 -0.0413268 -0.0363396 -1.06668 -0.0493948 -0.347121 -0.148512 -0.184183 0.961135 0.175113 0.321775 0.518089 0.127322 8.12367 0.385075 2.70549 0.394022 1.67906 -1.06673 -3.38635 0.012345 -1.03721 0.259699 -2.8798 -0.153242 -0.924722 -0.0470833 -0.348026 -0.0508988 -0.285237 -34.0072 -1.06242 -11.1586 -0.347007 -3.20396 -0.362553 -3.60578 -31.661 -3.82542 -10.596 -1.41233 -11.2783 -1.32573 -3.57211 221.18 7.52826 73.9337 3.06184 7.66151 2.32226 24.827 -31.943 -178.894 0.205756 -0.0140143 1.09432 0.701479 0.653172 -1.32545 3.49268 0.0113918 1.11313 0.0537481 0.700479 -0.655756 -0.0371175 -0.309174 -0.00293081 -0.150295 -45.5886 0.929498 -15.49 1.17399 -8.81217 25.2888 2.43787 8.82942 0.74733 5.50124 -46.3781 -0.622146 -15.3781 -0.728756 -9.5718 44.5333 0.103292 14.4178 0.0356904 0.487629 0.0379544 4.52755 -21.7674 -0.801227 -9.21206 -0.273635 -0.0692913 -0.260612 -4.30358 1423.4 -17.1257 481.517 -7.64985 -21.8007 -6.1283 165.036 684.407 47.4372 235.561 16.3691 15.9385 15.4954 83.2106 504.921 1573.53 0.19826 -0.018316 1.0688 0.678301 0.642933 -1.29159 3.38108 0.0110724 1.07732 0.0522405 0.678083 -0.73883 -0.0361077 -0.334411 -0.00293097 -0.166441 -44.4312 0.903544 -15.0964 1.14124 -8.58938 24.5238 2.36989 8.56339 0.726055 5.33595 -45.3773 -0.605978 -15.0469 -0.709626 -9.36389 43.1771 0.100399 13.9773 0.0346913 0.473969 0.0368931 4.38833 -23.3498 -0.779428 -9.68654 -0.266191 -0.0691277 -0.253527 -4.42836 1386.28 -16.6465 468.956 -7.4368 -21.1914 -5.95705 160.727 664.341 46.1158 228.668 15.9131 15.4873 15.0635 80.7833 489.923 1523.02 -0.00427541 -0.0118243 0.0171217 0.0441001 -0.251033 0.107863 -0.0791669 -0.0265425 -0.0277087 0.0139446 -0.00949568 -0.528683 -0.0828583 -0.178307 0.124432 -0.0670544 -0.653858 0.274469 -0.184792 -0.246851 -0.142713 1.64711 0.527744 0.534943 -0.74144 0.309389 17.9319 0.024077 6.31524 0.125696 3.97294 -1.06966 -0.237203 -0.368865 -0.0920182 0.122743 -0.0878653 -0.130779 -17.3063 -1.7897 -5.81631 -0.619608 2.67965 -0.615575 -1.97431 18.4587 -5.0601 5.54611 -0.898134 4.66605 -1.21029 1.43674 46.402 10.073 15.2133 3.52647 -13.7786 3.50275 4.90989 -12.7616 -80.0824 -0.00485762 -0.0131972 0.0181221 0.0414059 -0.241316 0.104107 -0.0832116 -0.0258345 -0.0290305 0.0135407 -0.0104978 -0.550778 -0.0805965 -0.185632 0.120986 -0.0725733 -0.663379 0.266623 -0.188933 -0.240302 -0.144441 1.57393 0.513002 0.510917 -0.721406 0.295248 17.3382 0.0233676 6.10799 0.122102 3.84346 -1.09556 -0.230874 -0.377248 -0.0895534 0.119186 -0.0855151 -0.133418 -17.6207 -1.74085 -5.92018 -0.602692 2.60542 -0.598769 -2.00819 18.4652 -4.91538 5.566 -0.871654 4.54221 -1.17514 1.45539 44.6011 9.79171 14.6196 3.42807 -13.4064 3.405 4.71616 -12.9025 -80.776 0.176598 0.0702388 1.11038 0.240407 0.0881584 -1.06089 3.11145 -0.00201341 0.92289 0.0430454 0.547614 3.09054 -0.0310256 0.663964 0.222894 0.266122 -42.4019 0.82072 -14.5769 0.35831 -8.0066 8.61814 -0.0598072 2.94445 0.0302006 1.56034 -6.33161 2.35823 -2.05537 1.53046 -1.52939 41.0482 0.0150122 12.692 0.00387104 0.430163 -0.017477 3.58162 100.965 -0.662281 25.7351 -0.238546 4.87271 -0.258481 3.2304 1215.08 -13.1907 414.201 -3.92282 -4.9396 -4.53381 143.667 231.145 -0.671057 78.3878 -0.156387 1.01681 -0.182393 27.0308 481.166 1703.54 0.173517 0.072539 1.07658 0.237356 0.0786583 -1.02998 3.04211 -0.0019231 0.902888 0.0419356 0.535805 3.09788 -0.0301578 0.676381 0.216967 0.277202 -41.1819 0.798914 -14.1581 0.348934 -7.77504 8.44645 -0.0578683 2.88532 0.0297646 1.5305 -5.89933 2.29585 -1.91271 1.49009 -1.43563 40.0674 0.0149195 12.3921 0.00387261 0.419004 -0.0168976 3.49931 100.203 -0.643747 25.6968 -0.231884 4.74311 -0.251283 3.36318 1180.8 -12.8416 402.523 -3.81935 -4.81212 -4.4137 139.621 225.985 -0.647191 76.6326 -0.150293 0.996083 -0.175534 26.4218 469.283 1664.41 -0.00340968 -0.00297292 -0.0251919 0.0481129 -0.0149624 0.00988821 -0.0589269 0.0305577 -0.0113005 0.109867 -0.00417217 -0.130943 -0.0488367 -0.0287909 0.316078 -0.0324691 1.0201 -0.241051 0.337891 -0.676416 0.13256 1.81129 -2.07303 0.607078 -0.840604 0.254013 1.08081 -1.13531 0.182519 -0.0575181 -0.0475458 -0.759658 0.261544 -0.18234 0.0743579 0.941106 0.0947184 -0.0138654 -4.25869 -1.05173 -1.1009 -0.388621 6.80013 -0.323273 -0.153169 -31.0342 4.84885 -10.3351 1.79459 13.6709 1.64569 -3.48051 51.1853 -38.8449 17.143 -12.958 -15.6549 -12.7198 5.74084 -8.6933 -37.1242 -0.00342421 -0.00316522 -0.0242296 0.0465299 -0.0140794 0.00946616 -0.058223 0.029704 -0.0113008 0.1068 -0.00424695 -0.133213 -0.0474782 -0.0299661 0.307258 -0.0327547 0.986373 -0.23435 0.326692 -0.65758 0.127784 1.75623 -2.01527 0.588626 -0.817208 0.24601 1.03371 -1.10365 0.171762 -0.0559448 -0.049639 -0.746524 0.254238 -0.179959 0.07228 0.914839 0.0920724 -0.0143933 -4.26734 -1.02247 -1.11276 -0.377809 6.61036 -0.314283 -0.163147 -30.0616 4.71407 -10.0108 1.7447 13.2902 1.59994 -3.37119 49.6721 -37.7626 16.6362 -12.5969 -15.2192 -12.3654 5.5711 -8.51987 -36.5238 -0.163316 -0.145419 -1.13957 0.366391 1.35047 0.255507 -2.83574 -0.0252782 -0.956602 0.0697175 -0.538721 -6.06298 0.126949 -2.32859 0.134044 -1.46364 48.5866 -0.21334 16.6818 -0.446979 9.77166 14.4133 3.039 4.86786 1.75145 3.2122 -92.0527 -0.39003 -30.2718 -0.667797 -18.9358 -36.9448 -0.27187 -12.4476 -0.130127 0.53664 -0.0706279 -4.25241 -189.809 2.57678 -69.7488 0.905179 2.73217 0.885908 -27.392 -1553.41 0.616653 -528.57 -0.717001 4.84806 0.516765 -183.492 425.062 64.2642 144.085 25.6885 37.8273 23.4166 50.3789 -427.891 -1693.44 -0.158326 -0.140346 -1.10868 0.357073 1.31102 0.24893 -2.75271 -0.0245549 -0.928596 0.0677853 -0.522891 -5.87229 0.123419 -2.2564 0.130312 -1.41844 47.2477 -0.207201 16.2219 -0.434265 9.50241 14.0282 2.95448 4.73786 1.70285 3.12614 -89.4191 -0.379065 -29.4054 -0.649016 -18.3942 -35.8787 -0.264123 -12.0884 -0.126435 0.521788 -0.0686004 -4.12974 -184.057 2.50513 -67.6496 0.879999 2.65612 0.861268 -26.576 -1510.37 0.595862 -513.922 -0.698087 4.7081 0.501161 -178.406 413.523 62.4762 140.174 24.9736 36.7767 22.7651 49.0115 -415.636 -1644.44 0.0023255 0.00383275 0.0051976 -0.0446404 0.00410437 0.0405519 0.0425681 -0.0496066 0.0252789 -0.0691896 0.0185769 0.171875 -0.0294707 0.0837832 -0.16591 0.0581559 -0.190299 0.656579 -0.13351 1.01611 -0.0864526 -1.69413 1.06207 -0.489675 0.766934 -0.273977 -0.268669 -4.46039 -0.460838 -1.0696 -0.306142 0.572952 -0.440621 0.289874 -0.153135 -0.613913 -0.139213 0.162131 5.61564 -0.632887 2.44223 -0.225589 -3.561 -0.167597 1.19142 5.32557 -12.3651 3.1008 -4.25903 -19.1338 -4.23634 1.92142 -48.3271 20.0199 -14.7053 7.42963 14.4379 7.00693 -3.95037 6.82178 33.7881 0.00253493 0.00438844 0.00447353 -0.0428193 0.00291062 0.0397369 0.0438237 -0.0482315 0.0253949 -0.0672635 0.0185568 0.181335 -0.0286542 0.0862134 -0.161299 0.0594033 -0.174103 0.638449 -0.12614 0.988064 -0.0817855 -1.63611 1.03283 -0.472393 0.745836 -0.264127 -0.223355 -4.33696 -0.435418 -1.03991 -0.290032 0.578728 -0.428406 0.289102 -0.148891 -0.596823 -0.135353 0.160086 5.76568 -0.615352 2.47666 -0.219339 -3.46204 -0.162951 1.1926 4.9723 -12.0237 2.94574 -4.14142 -18.6057 -4.11936 1.84475 -46.7779 19.4689 -14.2274 7.22504 14.0407 6.81402 -3.81716 6.82526 33.9763 -0.0976814 -0.136396 -0.546419 1.0406 0.82689 -0.446748 -1.74997 0.151152 -0.656233 0.175991 -0.471822 -5.82948 -0.184232 -1.81616 -0.101566 -1.07802 22.3811 1.40514 7.48103 0.997615 4.06638 39.8091 -5.1624 15.008 -3.74746 10.5475 -55.082 -2.71411 -16.9838 -0.834091 -9.69859 -23.3335 1.29885 -8.44499 0.416471 1.49939 0.445397 -3.2656 -184.453 -3.89787 -58.8794 -1.20146 -2.19714 -1.22093 -17.9294 -689.738 -30.3574 -230.649 -10.0785 -22.1497 -10.4546 -77.319 1143.98 -86.373 416.906 -28.4986 -62.115 -30.0193 163.651 -276.028 -1234.73 -0.0994147 -0.143124 -0.520969 1.00217 0.820597 -0.440189 -1.7408 0.146766 -0.651267 0.17082 -0.466822 -5.88823 -0.179258 -1.83947 -0.0989947 -1.09246 21.5489 1.36489 7.20279 0.968482 3.91034 38.5222 -5.02551 14.5298 -3.64837 10.2169 -54.1068 -2.64263 -16.6978 -0.813659 -9.54104 -23.0353 1.26111 -8.32807 0.40432 1.45524 0.432414 -3.21478 -183.959 -3.7926 -58.7915 -1.16905 -2.14135 -1.18799 -17.9499 -666.266 -29.489 -222.798 -9.79047 -21.5053 -10.1559 -74.6861 1108.76 -84.0976 404.16 -27.7524 -60.4849 -29.2301 158.704 -271.465 -1217.8 -0.0261161 -0.019056 -0.227658 -0.178409 0.243893 0.243973 -0.445669 -0.311744 -0.0859719 -0.0136802 -0.0557542 -0.771258 0.2376 -0.257378 0.359843 -0.170964 9.98997 -2.17693 3.64188 -0.421522 2.24348 -6.80717 11.2626 -2.92684 5.27342 -1.57085 -16.2666 3.16656 -5.58353 3.49362 -3.40009 -5.73716 -2.69245 -1.38023 -0.965246 -0.129495 -0.915719 -0.0997052 -23.868 4.9438 -7.96585 1.55936 7.49034 1.5503 -2.64738 -328.227 46.8067 -116.479 13.9792 8.48482 15.3012 -43.6858 -195.162 213.435 -77.8952 74.1406 99.4951 70.6382 -34.8464 -65.7452 -248.951 -0.0244941 -0.0163583 -0.223599 -0.171455 0.233625 0.238483 -0.425561 -0.303032 -0.0809845 -0.0132519 -0.0526257 -0.704633 0.23103 -0.235139 0.349876 -0.157148 9.76181 -2.11597 3.55726 -0.409456 2.19119 -6.57968 10.9504 -2.83256 5.1275 -1.51918 -15.6975 3.07859 -5.38921 3.39659 -3.28203 -5.51119 -2.61721 -1.31948 -0.938267 -0.125482 -0.890118 -0.0893304 -22.2628 4.8071 -7.43003 1.51625 7.28286 1.50745 -2.46869 -320.184 45.4959 -113.603 13.5876 8.24135 14.8728 -42.5938 -189.003 207.519 -75.482 72.0862 96.7422 68.6809 -33.7929 -63.3448 -238.678 0.189345 0.00656451 1.03347 0.577473 0.620728 -1.26378 3.11871 -0.0306441 1.08102 0.0337169 0.680973 0.210037 -0.0438048 0.199368 -0.0360739 0.165905 -45.8164 0.420238 -15.1679 0.968537 -8.7891 20.7978 2.47032 7.24244 0.659185 4.48872 -43.8159 -0.399317 -14.3594 -0.817636 -8.83268 38.6138 -0.250103 13.2184 -0.0860141 0.312351 -0.0817409 4.63275 5.99315 -0.940341 4.77528 -0.301606 -0.772858 -0.323958 3.43052 1521.67 -8.02394 505.105 -3.40857 -19.5589 -2.79646 166.948 562.69 47.2497 193.316 15.398 14.558 14.4041 68.2273 425.212 1447.18 0.181588 -0.000217482 1.0118 0.556014 0.61443 -1.23276 3.0118 -0.029805 1.04423 0.0327328 0.657991 0.0625173 -0.0426164 0.146616 -0.0352412 0.132929 -44.7047 0.408282 -14.8002 0.941298 -8.57717 20.1246 2.40084 7.00943 0.639601 4.34478 -42.9884 -0.388868 -14.0907 -0.796331 -8.66584 37.3765 -0.243255 12.7964 -0.0836584 0.30329 -0.0795043 4.48578 2.78488 -0.914831 3.62901 -0.293429 -0.755025 -0.315165 2.99755 1483.08 -7.79451 492.301 -3.31189 -19.0077 -2.71669 162.72 545.379 45.9223 187.386 14.9651 14.1312 13.9989 66.1451 412.063 1397.63 0.00800672 0.00712262 0.0596104 -0.119588 0.0334274 -0.0196468 0.146449 0.0357026 0.0591881 0.118939 0.0302841 0.313135 -0.180627 0.0852811 0.11146 0.0475967 -2.25435 -0.153018 -0.722426 -0.550789 -0.407116 -4.56393 -2.56649 -1.65843 -1.36437 -0.949718 -2.25579 0.191128 -0.715094 0.265432 -0.465588 1.99065 0.32399 0.758983 0.128902 1.07602 0.137629 0.317363 10.0785 -3.82808 2.95523 -1.31895 2.36713 -1.2691 0.718288 64.1082 3.04806 20.9143 1.08062 10.6085 0.681344 6.69805 -130.803 -49.8273 -46.3786 -17.7804 -26.6384 -17.3984 -17.4236 23.9974 92.2508 0.00822157 0.00795063 0.0570485 -0.115365 0.0308543 -0.0186042 0.146339 0.0347287 0.0588763 0.115675 0.0302502 0.326224 -0.175625 0.0901757 0.108405 0.0506397 -2.17474 -0.148678 -0.696611 -0.535466 -0.392221 -4.42034 -2.49537 -1.60672 -1.3265 -0.919852 -2.13715 0.185862 -0.676546 0.258194 -0.441437 1.97118 0.315151 0.74996 0.125378 1.0465 0.133866 0.312647 10.2612 -3.72209 3.0274 -1.28243 2.30225 -1.23395 0.749773 62.0088 2.96173 20.2256 1.05006 10.3134 0.661792 6.47503 -126.856 -48.4466 -44.9852 -17.2877 -25.899 -16.9162 -16.9041 23.6551 91.4735 0.232224 -0.0983324 1.0299 0.941249 0.974667 -1.30699 4.06925 -0.0456606 1.29327 0.127457 0.810555 -4.16967 0.00465952 -1.48223 0.200303 -0.893564 -41.951 0.52431 -13.8559 1.39481 -7.66737 38.6366 2.22159 11.9652 1.94418 7.18854 -63.6458 0.12385 -21.5071 -0.328903 -13.2605 53.531 -0.304939 17.3145 -0.101755 1.26199 -0.134769 5.43638 -131.88 0.0977385 -45.9474 0.038974 4.17018 0.0262095 -16.483 1280.95 -7.40856 424.751 -3.522 -25.0324 -2.75506 139.997 1190.14 52.2032 379.917 16.3806 45.3881 16.1232 114.599 626.11 1475.7 0.224325 -0.098759 1.0039 0.911522 0.952097 -1.27155 3.94253 -0.0444334 1.2528 0.123761 0.785269 -4.11924 0.00452749 -1.46288 0.194579 -0.881869 -40.8288 0.509013 -13.4855 1.3549 -7.46358 37.4806 2.15775 11.6054 1.88836 6.97195 -62.0095 0.12019 -20.9542 -0.320017 -12.9189 51.9155 -0.296876 16.7908 -0.0990694 1.2255 -0.131155 5.27118 -129.57 0.0949691 -45.1229 0.0378702 4.05101 0.0254659 -16.1762 1246.04 -7.18942 413.178 -3.41906 -24.315 -2.67393 136.185 1155.19 50.7063 368.735 15.9093 44.0874 15.6596 111.207 607.515 1428.81 0.238272 -0.618223 0.621412 4.88855 5.37551 -4.27497 3.93304 0.22722 1.40863 0.229911 0.910043 -27.3031 0.0181793 -9.06953 -0.10771 -5.49952 -26.8582 7.12434 -8.43843 6.05713 -4.51644 167.106 4.14903 55.6476 0.194068 34.4492 -390.003 -0.282215 -128.366 -2.12946 -77.3723 49.4282 1.92894 17.3163 0.63153 1.97042 0.682684 6.31916 -891.146 0.310048 -296.537 0.20245 -2.51468 0.160221 -98.543 858.238 -149.806 275.36 -52.5004 -126.577 -48.6872 84.715 4290.5 84.9928 1432.76 26.8637 16.9279 28.9076 479.415 554.28 -152.941 0.210686 -0.655533 0.657511 4.71321 5.32024 -4.19096 3.64807 0.220947 1.31082 0.223359 0.849258 -27.7312 0.0173662 -9.21372 -0.105519 -5.58547 -27.2502 6.9278 -8.58366 5.88698 -4.62039 161.843 4.02944 53.893 0.181814 33.3661 -382.7 -0.276476 -125.979 -2.07626 -75.934 46.5826 1.87569 16.3435 0.614084 1.91431 0.663837 5.97908 -892.228 0.294722 -296.925 0.194642 -2.46226 0.153492 -98.6902 858.67 -145.673 275.807 -51.0528 -123.02 -47.3436 85.0646 4161.65 82.5669 1389.71 26.0928 16.3493 28.0843 464.996 526.544 -232.051 +49 -0.104077 -0.108347 -0.657848 0.555066 -0.0585031 0.410137 -1.86419 0.103425 -0.630736 0.0546005 -0.371364 -4.79093 0.105722 -1.68033 -0.0314023 -1.05028 24.6087 1.30773 8.56422 0.755397 4.8846 21.2974 -1.62499 7.44749 -0.833578 4.34482 3.90859 -1.50076 0.708952 -0.767776 0.10564 -24.8748 0.893005 -8.38221 0.286674 0.45594 0.291665 -2.85988 -156.403 2.25861 -53.9577 0.749266 -0.721614 0.742401 -19.2202 -691.984 -26.6712 -237.798 -9.54498 -16.4913 -9.08306 -83.892 614.562 -29.5098 212.383 -9.93315 -13.7312 -9.62417 76.0566 -294.543 -1254.83 -0.105365 -0.115491 -0.630884 0.530706 -0.0399731 0.39413 -1.84963 0.100465 -0.625657 0.0529691 -0.368591 -4.87757 0.102702 -1.70701 -0.0307151 -1.06528 23.7642 1.27011 8.27249 0.732885 4.71608 20.5354 -1.58166 7.18319 -0.812554 4.18935 3.19096 -1.46016 0.485141 -0.747686 -0.020227 -24.5153 0.867418 -8.26017 0.278446 0.442253 0.283298 -2.81759 -156.813 2.19407 -54.0462 0.727825 -0.705575 0.721154 -19.217 -669.783 -25.9063 -230.196 -9.2715 -16.005 -8.82271 -81.227 594.245 -28.7247 205.39 -9.66863 -13.3904 -9.3686 73.571 -289.313 -1237.4 -0.000358223 -0.00109201 0.00577651 0.0116295 -0.101057 0.0475236 -0.00687853 4.50096e-05 0.000707472 -0.00859995 0.00181218 -0.0486276 -0.171961 -0.0221871 -0.189483 -0.0203604 -0.234003 0.244806 -0.100845 0.125505 -0.0450617 0.440009 0.661757 0.154745 0.0963633 0.105063 6.78826 1.22897 2.69093 0.53185 1.82685 -0.0941627 0.000226316 -0.00473815 0.00766368 -0.0769062 0.0113349 0.0166924 -1.56141 -3.61378 -0.646471 -1.2261 -3.98206 -1.19153 -0.298655 7.05879 -4.88199 2.81218 -1.70432 -2.49434 -1.8479 1.23334 12.5283 12.6887 4.34678 5.90254 1.91078 5.77054 1.56703 -1.13214 -7.11789 -0.000457257 -0.0013186 0.00586129 0.0110745 -0.097843 0.0460686 -0.00765906 3.85907e-05 0.000361307 -0.00836884 0.00156363 -0.0526765 -0.167197 -0.0233748 -0.184234 -0.0208812 -0.232422 0.237967 -0.0996879 0.121981 -0.0448146 0.423386 0.643292 0.148962 0.0936074 0.101225 6.58618 1.19484 2.61168 0.517068 1.77341 -0.100209 0.000173951 -0.00751739 0.0074351 -0.0748393 0.0110039 0.0152429 -1.63152 -3.51367 -0.666429 -1.19214 -3.87175 -1.15852 -0.303056 6.9614 -4.7456 2.76704 -1.65672 -2.4243 -1.79632 1.21012 12.0968 12.3347 4.19787 5.73807 1.8562 5.60975 1.51388 -1.17791 -7.34932 -0.138188 -0.121894 -0.918239 0.401691 0.390638 0.458759 -2.53362 0.130758 -0.858095 0.0758443 -0.497878 -5.39928 0.0672169 -1.85442 -0.0153142 -1.00201 32.4418 2.6285 10.6873 1.72108 5.66964 15.3275 -0.95426 5.06189 -0.636573 3.22187 -28.5802 1.71155 -9.67316 1.05086 -5.72568 -34.6127 1.13364 -11.6648 0.357788 0.646761 0.388975 -3.97583 -176.249 1.43122 -59.9406 0.451448 -0.362892 0.494573 -20.7947 -861.294 -51.551 -285.081 -17.7632 -33.594 -17.3768 -93.5727 440.741 -16.7983 146.161 -5.31057 -10.5169 -5.55047 48.07 -419.637 -1635.98 -0.13977 -0.131289 -0.882738 0.379401 0.401254 0.440638 -2.51308 0.126966 -0.850894 0.0736 -0.494119 -5.52644 0.065295 -1.89537 -0.0150455 -1.02973 31.3716 2.55356 10.3338 1.67212 5.47666 14.6916 -0.930513 4.85097 -0.621758 3.0901 -28.568 1.66261 -9.6656 1.02073 -5.72365 -34.1094 1.10068 -11.4937 0.34737 0.627527 0.377686 -3.91652 -177.362 1.39027 -60.2804 0.438514 -0.356207 0.480439 -20.8865 -834.514 -50.0873 -276.206 -17.2588 -32.6418 -16.8833 -90.6525 424.531 -16.384 140.774 -5.18094 -10.279 -5.41395 46.289 -412.191 -1613.96 -0.0235597 -0.0410011 -0.0387043 0.401589 -0.0195977 -0.39083 -0.402595 -0.0190944 -0.126282 -0.0391456 -0.0741359 -1.82201 -0.0962828 -0.587899 -0.200248 -0.364564 1.61809 0.101113 0.418663 0.177335 0.150704 14.521 -0.0341886 4.85939 -0.154707 3.09155 1.19223 -1.69222 0.0609493 -0.395294 -0.015694 -5.08065 -0.160373 -1.62827 -0.0519981 -0.332225 -0.0501688 -0.500089 -59.3567 -2.07075 -19.3756 -0.675039 -4.32671 -0.675821 -6.19206 -52.0028 -2.23361 -14.7336 -0.751458 -3.90287 -0.858538 -3.23145 394.577 0.349596 132.316 0.0598402 -1.88729 -0.270471 44.5351 -56.7766 -317.015 -0.0250721 -0.0454324 -0.0320174 0.385818 -0.010156 -0.383106 -0.409546 -0.0185776 -0.128825 -0.0381223 -0.0757282 -1.89124 -0.0936426 -0.611555 -0.194875 -0.378491 1.45151 0.0980406 0.366329 0.172052 0.121913 14.0354 -0.0338746 4.69671 -0.151036 2.98873 0.853365 -1.6458 -0.0433283 -0.384911 -0.0773761 -5.09128 -0.156032 -1.63368 -0.0505908 -0.323533 -0.0488111 -0.503118 -60.2861 -2.01397 -19.6977 -0.656529 -4.21059 -0.657294 -6.30741 -47.9219 -2.16585 -13.4421 -0.728561 -3.78671 -0.832826 -2.84532 382.151 0.328551 128.147 0.0540673 -1.84603 -0.266835 43.1301 -56.4694 -316.602 -0.28066 0.0314463 -1.55923 -1.13662 0.0355352 1.4956 -4.75924 -0.0752998 -1.59033 -0.12799 -0.959136 1.45798 0.0213658 0.257262 -0.133271 0.137791 64.9832 -2.35751 21.5399 -2.172 12.3113 -40.963 -1.07131 -13.5199 0.0296218 -8.29855 -2.2422 -2.77204 -0.220394 -2.40673 0.244164 -60.6616 -0.649249 -20.2648 -0.223699 -1.13017 -0.220451 -6.77641 48.2629 0.46232 11.1598 0.158688 -2.86095 0.160187 0.484569 -2029.23 45.896 -675.223 17.2493 41.4477 15.3241 -224.296 -1108.49 -24.8944 -367.408 -6.55262 -3.43016 -7.08127 -120.894 -687.665 -2101 -0.269294 0.0398681 -1.52539 -1.09765 0.0193214 1.45954 -4.59744 -0.0732194 -1.53627 -0.124413 -0.92653 1.61821 0.0207972 0.317017 -0.129453 0.174173 63.3858 -2.29193 21.0111 -2.11135 12.0112 -39.6983 -1.03979 -13.1019 0.0303156 -8.04247 -1.64127 -2.69415 -0.0341453 -2.33893 0.346108 -58.7314 -0.631313 -19.62 -0.21752 -1.0986 -0.214361 -6.56081 51.2572 0.450017 12.2946 0.154466 -2.77897 0.155927 0.952556 -1977.4 44.618 -657.988 16.7697 40.2885 14.8974 -218.578 -1075.53 -24.1729 -356.476 -6.35945 -3.3088 -6.87398 -117.291 -666.534 -2028.84 0.0060488 0.0102816 0.0130743 -0.11128 -0.00628644 0.106504 0.110943 -0.0337924 0.0322861 -0.0300865 0.020236 0.463578 -0.14294 0.138723 -0.152343 0.0849248 -0.473631 0.201735 -0.18479 0.0271971 -0.13469 -4.1767 -0.700849 -1.31896 -0.634201 -0.778549 0.505529 2.87298 0.102958 2.05636 -0.0356562 1.49447 -0.298667 0.457226 -0.116061 -0.265764 -0.104498 0.123797 15.2154 -3.08118 4.73331 -1.07969 -3.2822 -1.01019 1.35386 13.1361 -3.72251 4.89051 -1.07033 -0.47184 -1.08605 2.00562 -117.859 -13.5392 -37.9355 -5.07402 -12.4207 -4.77553 -11.7494 17.8033 89.837 0.00663692 0.0118295 0.0111294 -0.106624 -0.00915306 0.104432 0.1146 -0.032841 0.0336448 -0.0292374 0.0210417 0.490322 -0.138996 0.148091 -0.148127 0.0905276 -0.430984 0.19652 -0.169774 0.0267016 -0.124899 -4.03183 -0.681331 -1.27267 -0.61641 -0.751077 0.600503 2.79409 0.136496 2.00001 -0.012773 1.51302 -0.290257 0.464627 -0.112803 -0.258263 -0.101557 0.127113 15.649 -2.99618 4.88753 -1.0499 -3.19138 -0.982313 1.41167 12.2214 -3.62636 4.5704 -1.04286 -0.463581 -1.05825 1.88785 -114.054 -13.1623 -36.7037 -4.93297 -12.0725 -4.64268 -11.3631 17.844 90.4887 -0.18802 -0.074046 -1.19044 -0.280904 0.0766728 1.05654 -3.31223 -0.0292091 -1.09864 0.0293187 -0.66265 -3.25571 -0.0157298 -1.2186 0.121651 -0.697056 45.4617 -1.24205 15.0363 -0.517471 8.14314 -10.0647 0.145717 -3.04413 0.441 -1.50408 -5.75423 -2.41382 -2.2663 -1.24873 -1.45399 -43.6949 -0.291499 -14.5315 -0.107689 0.202427 -0.0591362 -4.83343 -106.336 -0.351511 -38.353 -0.147418 2.59186 -0.0333503 -14.8016 -1302.79 21.0622 -432.777 7.38488 7.84334 7.38947 -142.816 -269.896 2.13891 -84.4838 0.153151 7.31843 0.767373 -24.5079 -512.18 -1810.61 -0.184635 -0.0762579 -1.15446 -0.276767 0.0817312 1.02574 -3.2375 -0.0284534 -1.0739 0.0284672 -0.647734 -3.2589 -0.0153307 -1.21609 0.11824 -0.696522 44.1586 -1.20883 14.605 -0.503783 7.90783 -9.85402 0.141449 -2.98238 0.428665 -1.47581 -5.8599 -2.34994 -2.29215 -1.216 -1.46708 -42.6429 -0.283914 -14.1819 -0.104878 0.196441 -0.0576398 -4.71725 -105.436 -0.342573 -37.975 -0.14362 2.51916 -0.0326398 -14.6216 -1266.12 20.4998 -420.593 7.1876 7.63718 7.19198 -138.793 -263.691 2.07524 -82.5647 0.147138 7.11324 0.744654 -23.9678 -499.461 -1768.6 -0.0542003 -0.0363561 -0.472428 -0.395428 0.465426 0.529042 -0.923097 -0.184197 -0.296219 -0.0456647 -0.166585 -1.52658 -0.362211 -0.494437 -0.0446423 -0.28705 19.214 -1.41271 6.62723 -0.807321 4.25751 -14.8763 1.74652 -4.90425 -0.478915 -2.8024 -33.7785 3.50834 -11.2301 2.48386 -6.528 -11.8423 -1.58457 -3.85862 -0.528282 -0.400525 -0.529105 -1.21858 -48.8636 -7.8037 -15.9889 -2.59023 -0.973075 -2.59973 -5.11939 -585.397 27.8378 -200.29 9.18508 15.2515 9.36074 -69.6448 -420.294 31.0607 -139.224 8.82475 -10.5715 10.9209 -45.8488 -135.19 -536.761 -0.0513007 -0.031858 -0.462538 -0.381347 0.44655 0.516138 -0.885455 -0.179042 -0.283963 -0.0443634 -0.159519 -1.40903 -0.352062 -0.455604 -0.0433388 -0.263963 18.7448 -1.37302 6.46484 -0.784415 4.15241 -14.4039 1.69857 -4.74823 -0.464922 -2.71261 -32.6218 3.41061 -10.8451 2.41497 -6.30264 -11.41 -1.54023 -3.71676 -0.513498 -0.389117 -0.514295 -1.17301 -45.8875 -7.58505 -15.0041 -2.51764 -0.944677 -2.52688 -4.79621 -570.424 27.0555 -195.16 8.92682 14.8182 9.09769 -67.8572 -407.487 30.2087 -134.979 8.58342 -10.2647 10.6211 -44.4484 -130.546 -516.282 0.125176 0.120496 0.785822 -0.448345 -0.105207 -0.452288 2.1782 -0.0505197 0.588713 0.00602925 0.344188 5.05177 -0.0724686 1.53076 0.112805 0.871439 -33.4766 -0.923593 -11.1786 -0.334976 -6.47647 -17.6088 0.111455 -5.40236 -0.192236 -3.58171 7.22443 0.273753 3.8776 0.870347 2.75263 28.3987 -0.398648 8.29918 -0.123268 0.105511 -0.16399 1.99897 158.444 -1.4511 49.6626 -0.548501 2.41189 -0.488287 14.4279 1070.02 22.3903 357.371 7.44542 10.3602 7.15847 119.76 -519.021 -3.33266 -165.227 3.98314 -7.92583 0.0643602 -49.8502 329.03 1332.62 0.122421 0.118927 0.761973 -0.43409 -0.105208 -0.43858 2.12373 -0.0490772 0.574418 0.00589697 0.33589 4.94799 -0.0703948 1.50049 0.109686 0.854617 -32.4998 -0.89743 -10.8525 -0.32524 -6.28716 -17.0822 0.109401 -5.23967 -0.186052 -3.47437 7.12256 0.266163 3.80274 0.846118 2.69593 27.6601 -0.387244 8.08581 -0.11973 0.102874 -0.159308 1.94945 154.794 -1.40954 48.5348 -0.532835 2.34519 -0.474308 14.1119 1039.22 21.757 347.084 7.23481 10.0625 6.95595 116.312 -503.83 -3.21837 -160.375 3.87967 -7.68813 0.0702588 -48.3758 320.308 1298.14 -0.00272719 -0.00772268 0.0125155 0.0113724 -0.0942594 0.0380624 -0.0503341 -0.0199575 -0.0144276 -0.0293743 -0.00488011 -0.342657 -0.0882035 -0.113187 -0.12067 -0.0605016 -0.479933 0.149134 -0.19198 0.119 -0.173312 0.424497 0.0355269 0.137652 -0.498703 0.105928 6.58229 0.0189628 2.22407 0.0224066 1.35828 -0.679262 -0.177661 -0.205931 -0.0624766 -0.262242 -0.0625488 -0.0554384 -11.158 -1.89514 -3.69964 -0.639553 -2.59815 -0.651683 -1.22283 13.6414 -2.79739 5.16425 -0.843723 -2.21706 -0.834425 2.14093 12.0416 0.725767 3.94673 0.927118 -9.45438 0.794902 1.27684 -8.098 -51.1497 -0.00306445 -0.00850661 0.0130442 0.0101738 -0.0900239 0.0365474 -0.0526097 -0.0194101 -0.0152574 -0.0285806 -0.00548949 -0.354608 -0.0857661 -0.117213 -0.117366 -0.0631336 -0.483141 0.144965 -0.192215 0.11562 -0.17195 0.395925 0.0343344 0.128208 -0.485082 0.099572 6.34313 0.0183518 2.14345 0.02162 1.30919 -0.693071 -0.172789 -0.211156 -0.0607629 -0.255155 -0.0608323 -0.0575826 -11.3097 -1.84277 -3.75106 -0.62188 -2.52702 -0.633675 -1.24045 13.5746 -2.7192 5.12588 -0.820098 -2.15406 -0.811064 2.11718 11.3881 0.701697 3.73026 0.900125 -9.19615 0.771579 1.20542 -8.16372 -51.4275 0.0860642 0.122162 0.439669 -0.974479 -0.122495 0.147983 1.54395 -0.111696 0.482005 -0.0693528 0.24464 5.23132 0.132638 1.39335 0.0816571 0.614742 -17.9891 -1.11293 -5.86345 -1.005 -2.90046 -37.2748 6.05943 -13.808 3.85939 -9.03523 8.39383 2.70632 0.771351 2.30847 -0.49378 20.5958 -0.954074 6.59516 -0.314848 -0.561941 -0.328828 1.99215 165.631 2.81278 47.9165 0.926155 1.77295 0.872215 11.0429 554.182 24.0599 182.242 8.3998 21.9821 8.46304 59.0457 -1071.11 104.376 -385.661 33.2386 64.8819 35.6127 -148.033 243.695 1097.2 0.0880604 0.129146 0.417313 -0.938006 -0.135492 0.149623 1.53997 -0.108406 0.48169 -0.0671394 0.245825 5.30372 0.129091 1.42739 0.0796337 0.641427 -17.2814 -1.08079 -5.63095 -0.975679 -2.77729 -36.0606 5.89762 -13.3639 3.75714 -8.74705 8.70448 2.63499 0.931907 2.24717 -0.370499 20.3688 -0.925909 6.52792 -0.305519 -0.543786 -0.319083 1.97608 165.598 2.73753 48.1117 0.901359 1.72883 0.848927 11.2473 534.523 23.3664 175.752 8.15835 21.3428 8.21961 56.9254 -1037.96 101.6 -373.797 32.3606 63.1739 34.668 -143.525 239.987 1083.85 0.00541648 0.00496295 0.0393592 -0.0810661 0.0232362 -0.0129489 0.0934103 0.0330934 0.0289141 0.031458 0.000565361 0.207816 -0.301967 0.0839547 -0.285478 0.0510674 -1.72169 -0.0777411 -0.535103 -0.382482 -0.287557 -3.101 -1.93997 -0.980825 -1.02819 -0.487632 -1.55284 2.02542 -0.802316 1.28494 -0.574454 1.20673 0.286788 0.384494 0.12434 0.273255 0.126322 0.115395 6.5058 -6.29022 2.4756 -2.02299 -5.94643 -2.07507 1.03087 56.5076 1.84502 18.0288 0.494652 8.49792 0.53825 5.49133 -88.9821 -38.0438 -28.767 -15.362 -20.3071 -14.1418 -8.97423 13.853 56.0278 0.00530428 0.0049181 0.038166 -0.0787248 0.0224399 -0.0125327 0.0911426 0.0321741 0.0282212 0.0305847 0.000617479 0.203976 -0.293562 0.0822672 -0.277532 0.0500361 -1.67164 -0.0755615 -0.519494 -0.371824 -0.279119 -3.01307 -1.88593 -0.95298 -0.999544 -0.47372 -1.50462 1.96907 -0.778315 1.24919 -0.557461 1.17601 0.278822 0.374756 0.120885 0.265669 0.122813 0.112511 6.36526 -6.11515 2.42023 -1.96668 -5.78092 -2.01732 1.0067 54.8883 1.79332 17.5114 0.480772 8.26114 0.52316 5.33321 -86.4748 -36.9842 -27.956 -14.9342 -19.7413 -13.748 -8.72091 13.4921 54.6127 0.273812 -0.00507176 1.57642 1.05487 -0.223669 -1.45134 4.50439 0.00478125 1.4749 0.108365 0.893749 -0.359393 -0.0542175 -0.24865 0.120468 -0.210743 -69.9206 1.6253 -22.9103 1.98757 -13.287 37.9841 0.733771 12.993 -0.631235 8.08657 15.3398 1.4217 4.7142 1.87307 2.12804 55.7473 0.0440238 18.3696 0.00851666 0.944138 0.0160447 5.97394 -13.095 -1.16481 -7.13216 -0.378044 2.58045 -0.3813 -4.23591 2322.61 -34.0192 765.714 -12.0093 -41.1219 -11.0301 249.557 1027.6 18.0968 348.812 4.3903 -6.54004 4.63435 120.5 613.756 2042.34 0.261262 -0.0179403 1.54639 1.01487 -0.196218 -1.41883 4.33892 0.00463945 1.42046 0.105271 0.860808 -0.628792 -0.0527602 -0.33493 0.116831 -0.260913 -68.2909 1.57978 -22.3781 1.93171 -12.9805 36.7402 0.710754 12.569 -0.616647 7.82384 14.1691 1.38144 4.33428 1.81906 1.91864 53.8695 0.0427276 17.7494 0.00825427 0.917229 0.0155723 5.77125 -18.7311 -1.1335 -8.93527 -0.367889 2.50254 -0.371056 -4.78617 2265.18 -33.0655 746.809 -11.673 -39.9647 -10.7208 243.413 995.73 17.5476 338.011 4.25224 -6.41045 4.49006 116.781 594.021 1967 -0.0140504 -0.0125071 -0.105086 0.210737 -0.0582762 0.0335467 -0.256945 -0.0324011 -0.0754678 -0.0319334 -0.0170096 -0.54958 -0.255852 -0.1583 -0.330675 -0.0550119 3.97445 0.185962 1.33065 0.203892 0.709925 8.04279 -0.253759 2.56364 -0.0512941 1.39519 3.93304 0.457357 1.36213 -0.278941 0.850088 -3.49238 -0.295654 -1.07557 -0.0892825 -0.293483 -0.0694929 -0.298276 -17.6858 -5.43098 -5.36864 -1.82519 -7.01876 -1.78853 -1.444 -113.026 -3.78281 -37.9553 -1.49674 -4.1399 -1.51035 -12.7498 230.511 -3.5163 74.8691 -3.22416 -0.0070477 -2.69197 23.6333 -42.0996 -161.848 -0.014417 -0.0139354 -0.100599 0.203323 -0.053811 0.0317547 -0.25666 -0.0315265 -0.0756726 -0.0310836 -0.0179278 -0.572026 -0.248822 -0.166477 -0.321586 -0.0610344 3.83465 0.180628 1.28375 0.19805 0.683999 7.7903 -0.247289 2.4826 -0.0502666 1.35035 3.72689 0.444724 1.29198 -0.271393 0.807065 -3.4574 -0.287672 -1.06652 -0.0868772 -0.285668 -0.0676363 -0.297039 -17.9954 -5.28175 -5.48657 -1.77504 -6.82584 -1.7394 -1.49296 -109.335 -3.67458 -36.7147 -1.45414 -4.02156 -1.46737 -12.3318 223.566 -3.42944 72.6063 -3.13883 -0.0142682 -2.62122 22.9141 -41.4917 -160.443 0.258673 -0.108816 1.1508 1.06632 0.906289 -1.35957 4.53265 -0.0255594 1.3289 0.0997476 0.817941 -4.61476 -0.00961914 -1.83733 -0.0709505 -1.20507 -46.8761 0.72113 -15.3447 1.62642 -8.29821 43.771 1.93491 13.689 1.48339 8.12357 -59.1966 0.372946 -20.4246 -0.0563169 -12.636 59.6269 -0.117669 18.3066 -0.0749636 1.03521 -0.116962 5.04502 -145.963 -0.20254 -54.994 -0.0687413 -1.53823 -0.0526396 -22.5584 1431.33 -11.0311 471.811 -5.52286 -29.3522 -4.07342 153.581 1348.3 47.1874 433.153 15.9538 36.6474 14.5491 132.062 697.407 1646.02 0.249862 -0.10934 1.12177 1.03268 0.886262 -1.32283 4.3914 -0.024908 1.28694 0.096823 0.792154 -4.56003 -0.00934775 -1.81072 -0.0690173 -1.18624 -45.6224 0.700213 -14.9348 1.57991 -8.07816 42.462 1.87905 13.2778 1.44048 7.8789 -57.7059 0.362228 -19.909 -0.0551833 -12.3162 57.8265 -0.114965 17.7506 -0.0730582 1.00503 -0.113874 4.88946 -143.43 -0.196826 -53.9721 -0.0668018 -1.49627 -0.0511556 -22.0994 1392.33 -10.7084 458.961 -5.36296 -28.5115 -3.95464 149.403 1308.72 45.8295 420.412 15.4935 35.5915 14.129 128.158 676.687 1593.68 -0.0554813 -0.239025 -0.909361 0.27476 1.12715 0.652338 -0.941226 -0.177524 -0.284752 -0.0831277 -0.0423861 -10.356 -0.382666 -3.59335 -0.230331 -2.06478 38.4456 -0.162171 12.7723 1.38569 8.00098 9.39508 6.0305 3.16042 3.00353 1.39514 -81.5098 0.100005 -28.3159 0.607366 -17.6798 -11.9386 -1.50142 -3.73872 -0.493266 -0.709052 -0.488711 -1.08211 -335.893 -8.29758 -115.081 -2.77815 -5.04579 -2.79751 -40.4962 -1219.62 2.16815 -405.858 1.89921 -31.4914 0.865868 -134.885 241.247 104.083 81.1057 38.8076 52.2144 35.0578 26.7712 -134.5 -1179.53 -0.054999 -0.235161 -0.88216 0.265243 1.10098 0.633122 -0.924342 -0.172719 -0.279918 -0.0808906 -0.0429833 -10.1318 -0.372312 -3.51482 -0.224124 -2.02018 37.3497 -0.157944 12.4081 1.34785 7.77322 9.10499 5.86673 3.06286 2.9218 1.35011 -79.4588 0.0972029 -27.6013 0.590689 -17.2325 -11.6879 -1.46078 -3.66174 -0.479915 -0.689969 -0.475485 -1.06095 -328.01 -8.07306 -112.369 -2.70297 -4.90981 -2.72181 -39.5349 -1185.43 2.11295 -394.477 1.84894 -30.6318 0.843571 -131.102 234.102 101.257 78.7037 37.7539 50.7937 34.1059 25.9767 -131.47 -1151.59 diff --git a/examples/PACKAGES/pod/Ta/sample_ld.txt b/examples/PACKAGES/pod/Ta/sample_ld.txt new file mode 100644 index 0000000000..8383773dba --- /dev/null +++ b/examples/PACKAGES/pod/Ta/sample_ld.txt @@ -0,0 +1,2 @@ +# Fix print output for fix ldprint +0.134391735306588 diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 29a6dc060a..6cd544c0b5 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -216,8 +216,7 @@ double ComputePODAtom::memory_usage() return bytes; } - -void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_pod_atom.h b/src/ML-POD/compute_pod_atom.h index d5e3149345..85c7b69e1e 100644 --- a/src/ML-POD/compute_pod_atom.h +++ b/src/ML-POD/compute_pod_atom.h @@ -32,7 +32,7 @@ class ComputePODAtom : public Compute { void init_list(int, class NeighList *) override; void compute_peratom() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index 9865cc9afc..330be8c020 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -217,7 +217,7 @@ double ComputePODGlobal::memory_usage() } -void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h index 2b946b4765..f6753811bb 100644 --- a/src/ML-POD/compute_pod_global.h +++ b/src/ML-POD/compute_pod_global.h @@ -32,7 +32,7 @@ class ComputePODGlobal : public Compute { void init_list(int, class NeighList *) override; void compute_array() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index 6e524ba4e1..2c5c43d472 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -214,7 +214,7 @@ double ComputePODLocal::memory_usage() } -void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h index 706ffb72b3..93a7215c73 100644 --- a/src/ML-POD/compute_pod_local.h +++ b/src/ML-POD/compute_pod_local.h @@ -32,7 +32,7 @@ class ComputePODLocal : public Compute { void init_list(int, class NeighList *) override; void compute_array() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 96f6bdab05..617d2028da 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -213,7 +213,7 @@ double ComputePODDAtom::memory_usage() } -void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, +void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes, int *numneigh, double rcutsq, int gi) { nij = 0; diff --git a/src/ML-POD/compute_podd_atom.h b/src/ML-POD/compute_podd_atom.h index 43635cbf62..5320ce836f 100644 --- a/src/ML-POD/compute_podd_atom.h +++ b/src/ML-POD/compute_podd_atom.h @@ -32,7 +32,7 @@ class ComputePODDAtom : public Compute { void init_list(int, class NeighList *) override; void compute_peratom() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); From 5d6db7e434758f79a1ed6f38b947dd185ba2ed8e Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 22:39:27 -0400 Subject: [PATCH 139/332] allocate memory for work --- src/ML-POD/eapod.cpp | 5 +++-- src/ML-POD/fitpod_command.cpp | 11 ++--------- src/ML-POD/pair_pod.cpp | 2 +- 3 files changed, 6 insertions(+), 12 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2f56ccd8da..88ac797351 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -2272,6 +2272,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) double *S = (double *) malloc(N*ns*sizeof(double)); double *Q = (double *) malloc(N*ns*sizeof(double)); double *A = (double *) malloc(ns*ns*sizeof(double)); + double *work = (double *) malloc(ns*ns*sizeof(double)); double *b = (double *) malloc(ns*sizeof(double)); // Generate the xij array @@ -2294,7 +2295,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) // Compute the eigenvectors and eigenvalues of A int lwork = ns * ns; // the length of the array work, lwork >= max(1,3*N-1) int info = 1; // = 0: successful exit - double work[ns*ns]; + //double work[ns*ns]; char chv = 'V'; char chu = 'U'; DSYEV(&chv, &chu, &ns, A, &ns, b, work, &lwork, &info); @@ -2331,7 +2332,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) } // Free temporary arrays - free(xij); free(S); free(A); free(b); free(Q); + free(xij); free(S); free(A); free(work); free(b); free(Q); } /** diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 089b55d318..bd683ecb38 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1301,6 +1301,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); double *pca = (double *) malloc(nAtoms*nComponents*sizeof(double)); double *A = (double *) malloc(Mdesc*Mdesc*sizeof(double)); + double *work = (double *) malloc(Mdesc*Mdesc*sizeof(double)); double *b = (double *) malloc(Mdesc*sizeof(double)); double *Lambda = (double *) malloc(Mdesc*nelements*sizeof(double)); int *clusterSizes = (int *) malloc(nClusters*nelements*sizeof(int)); @@ -1334,12 +1335,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) nElemAtomsCount[elem] = 0; } -// //std::cout<me, nElemAtoms[0], nElemAtoms[1]); -// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); -// printf("%d %d %d %d\n",comm->me, nElemAtomsCumSum[0], nElemAtomsCumSum[1], nElemAtomsCumSum[2]); - MPI_Barrier(MPI_COMM_WORLD); // loop over each configuration in the data set @@ -1412,7 +1407,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) // Calculate eigenvalues and eigenvectors of A int lwork = Mdesc * Mdesc; // the length of the array work, lwork >= max(1,3*N-1) int info = 1; // = 0: successful exit - double work[lwork]; DSYEV(&chv, &chu, &Mdesc, A, &Mdesc, b, work, &lwork, &info); @@ -1454,8 +1448,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } - //savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); - //saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); MPI_Barrier(MPI_COMM_WORLD); } @@ -1468,6 +1460,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) free(basedescmatrix); free(pca); free(A); + free(work); free(b); free(clusterSizes); free(Lambda); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 9b79e82416..8833717ee7 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -981,7 +981,7 @@ void PairPOD::radialangularsum2(int Ni, int Nij) int start = numij[i]; int nj = numij[i+1]-start; - double sum[nelements]; + double sum[100]; for (int j=0; j Date: Tue, 21 May 2024 22:52:11 -0400 Subject: [PATCH 140/332] Initialize sum to zero --- src/KOKKOS/pair_pod_kokkos.cpp | 3 ++- src/ML-POD/pair_pod.cpp | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index dee4f7a03b..1106aac8b0 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -868,7 +868,8 @@ void PairPODKokkos::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf int start = l_numij(i); int nj = l_numij(i+1)-start; - double tm[10] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; + double tm[10]; + for (int j=0; j Date: Tue, 21 May 2024 23:39:49 -0400 Subject: [PATCH 141/332] replace malloc with memory->create --- src/ML-POD/eapod.cpp | 27 +++++++++++----- src/ML-POD/fitpod_command.cpp | 60 +++++++++++++++++++++-------------- 2 files changed, 55 insertions(+), 32 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 88ac797351..059b6612f2 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -2267,14 +2267,20 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) { int ns = besseldegree*nbesselpars + inversedegree; - // Allocate memory for temporary arrays - double *xij = (double *) malloc(N*sizeof(double)); - double *S = (double *) malloc(N*ns*sizeof(double)); - double *Q = (double *) malloc(N*ns*sizeof(double)); - double *A = (double *) malloc(ns*ns*sizeof(double)); - double *work = (double *) malloc(ns*ns*sizeof(double)); - double *b = (double *) malloc(ns*sizeof(double)); + double *xij; + double *S; + double *Q; + double *A; + double *work; + double *b; + memory->create(xij, N, "eapod:xij"); + memory->create(S, N*ns, "eapod:S"); + memory->create(Q, N*ns, "eapod:Q"); + memory->create(A, ns*ns, "eapod:A"); + memory->create(work, ns*ns, "eapod:work"); + memory->create(b, ns, "eapod:ns"); + // Generate the xij array for (int i=0; idestroy(xij); + memory->destroy(S); + memory->destroy(A); + memory->destroy(work); + memory->destroy(b); + memory->destroy(Q); } /** diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index bd683ecb38..9733ccd70d 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1298,18 +1298,30 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) nTotalAtoms += data.num_atom[ci]; } - double *basedescmatrix = (double *) malloc(nAtoms*Mdesc*sizeof(double)); - double *pca = (double *) malloc(nAtoms*nComponents*sizeof(double)); - double *A = (double *) malloc(Mdesc*Mdesc*sizeof(double)); - double *work = (double *) malloc(Mdesc*Mdesc*sizeof(double)); - double *b = (double *) malloc(Mdesc*sizeof(double)); - double *Lambda = (double *) malloc(Mdesc*nelements*sizeof(double)); - int *clusterSizes = (int *) malloc(nClusters*nelements*sizeof(int)); - int *assignments = (int *) malloc(nAtoms*sizeof(int)); - int *nElemAtoms = (int *) malloc(nelements*sizeof(int)); - int *nElemAtomsCumSum = (int *) malloc((1+nelements)*sizeof(int)); - int *nElemAtomsCount = (int *) malloc(nelements*sizeof(int)); - + double *basedescmatrix; + double *pca; + double *A; + double *work; + double *b; + double *Lambda; + int *clusterSizes; + int *assignments; + int *nElemAtoms; + int *nElemAtomsCumSum; + int *nElemAtomsCount; + + memory->create(basedescmatrix, nAtoms*Mdesc, "fitpod:basedescmatrix"); + memory->create(pca, nAtoms*nComponents, "fitpod:pca"); + memory->create(A, Mdesc*Mdesc, "fitpod:A"); + memory->create(work, Mdesc*Mdesc, "fitpod:work"); + memory->create(b, Mdesc, "fitpod:b"); + memory->create(Lambda, Mdesc*nelements, "fitpod:Lambda"); + memory->create(clusterSizes, nClusters*nelements, "fitpod:clusterSizes"); + memory->create(assignments, nAtoms, "fitpod:assignments"); + memory->create(nElemAtoms, nelements, "fitpod:nElemAtoms"); + memory->create(nElemAtomsCumSum, 1+nelements, "fitpod:nElemAtomsCumSum"); + memory->create(nElemAtomsCount, nelements, "fitpod:nElemAtomsCount"); + char chn = 'N'; char cht = 'T'; char chv = 'V'; @@ -1456,18 +1468,18 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); } - - free(basedescmatrix); - free(pca); - free(A); - free(work); - free(b); - free(clusterSizes); - free(Lambda); - free(assignments); - free(nElemAtoms); - free(nElemAtomsCumSum); - free(nElemAtomsCount); + + memory->destroy(basedescmatrix); + memory->destroy(pca); + memory->destroy(A); + memory->destroy(work); + memory->destroy(b); + memory->destroy(clusterSizes); + memory->destroy(Lambda); + memory->destroy(assignments); + memory->destroy(nElemAtoms); + memory->destroy(nElemAtomsCumSum); + memory->destroy(nElemAtomsCount); if (comm->me == 0) utils::logmesg(lmp, "**************** End Calculating Environment Descriptor Matrix ****************\n"); From f64193dfa4012a3b31fc6bbde1c943a6868ca9b6 Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 21 May 2024 23:42:52 -0400 Subject: [PATCH 142/332] fix whitespace --- src/ML-POD/eapod.cpp | 4 ++-- src/ML-POD/fitpod_command.cpp | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 059b6612f2..2a24cf4001 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -2280,7 +2280,7 @@ void EAPOD::eigenvaluedecomposition(double *Phi, double *Lambda, int N) memory->create(A, ns*ns, "eapod:A"); memory->create(work, ns*ns, "eapod:work"); memory->create(b, ns, "eapod:ns"); - + // Generate the xij array for (int i=0; idestroy(A); memory->destroy(work); memory->destroy(b); - memory->destroy(Q); + memory->destroy(Q); } /** diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 9733ccd70d..a45f053f31 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1309,7 +1309,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) int *nElemAtoms; int *nElemAtomsCumSum; int *nElemAtomsCount; - + memory->create(basedescmatrix, nAtoms*Mdesc, "fitpod:basedescmatrix"); memory->create(pca, nAtoms*nComponents, "fitpod:pca"); memory->create(A, Mdesc*Mdesc, "fitpod:A"); @@ -1321,7 +1321,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) memory->create(nElemAtoms, nelements, "fitpod:nElemAtoms"); memory->create(nElemAtomsCumSum, 1+nelements, "fitpod:nElemAtomsCumSum"); memory->create(nElemAtomsCount, nelements, "fitpod:nElemAtomsCount"); - + char chn = 'N'; char cht = 'T'; char chv = 'V'; @@ -1468,7 +1468,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); } - + memory->destroy(basedescmatrix); memory->destroy(pca); memory->destroy(A); From c2e4ad220fac63ac8e5107da028fa1290aca1d07 Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 22 May 2024 00:37:47 -0400 Subject: [PATCH 143/332] Update Ta example --- .../PACKAGES/pod/InP/InP_coefficients.pod | 912 ++-- examples/PACKAGES/pod/InP/InP_param.pod | 2 +- .../pod/InP/InP_training_analysis.pod | 3788 ++++++++--------- .../PACKAGES/pod/InP/InP_training_errors.pod | 40 +- examples/PACKAGES/pod/Ta/Ta_coeff.pod | 63 + examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 187 +- examples/PACKAGES/pod/Ta/Ta_param.pod | 2 +- .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 ++-- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 26 +- examples/PACKAGES/pod/Ta/dump_dd | 34 +- examples/PACKAGES/pod/Ta/dump_ld | 34 +- examples/PACKAGES/pod/Ta/pod.gdd.dat | 100 +- examples/PACKAGES/pod/Ta/pod.ldd.dat | 100 +- examples/PACKAGES/pod/Ta/sample_ld.txt | 2 +- potentials/Ta_coeff.pod | 96 +- potentials/Ta_param.pod | 38 +- 16 files changed, 2944 insertions(+), 3206 deletions(-) create mode 100644 examples/PACKAGES/pod/Ta/Ta_coeff.pod diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod index b65b3c97ff..99a2124222 100644 --- a/examples/PACKAGES/pod/InP/InP_coefficients.pod +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -1,607 +1,305 @@ -POD_coefficients: 606 --4.353880 --569.757801 -171.407087 -5.175834 -20.389065 --14.486984 -2.842387 -181.497422 --52.852083 --19.641047 -29.114133 --18.685741 -4.044652 -2707.244273 --1659.121897 -2081.453142 -898.302857 --40.936729 --173.191417 -142.674213 --236.450956 --43.182267 -47.705871 --3.639044 --0.715250 -43.980363 --15.980578 --12.765502 -1.882444 --12.874930 --0.091434 -9.688785 -0.456761 --0.216471 -0.875778 -0.479463 --1.733657 --0.809105 -2246.939303 --796.632403 -1569.189686 -208.772699 --435.543500 --167.617745 -71.916055 --137.466071 --58.485480 --3.046731 -14.478503 --5.896386 -12.342933 -19.107020 -17.773489 --7.188699 -0.292483 -4.492098 --3.462265 --6.826046 -0.533339 -0.045203 --0.615798 -0.204026 -1.013724 --1012.510150 -720.505627 -1307.067234 --551.192421 --1185.540469 -116.140229 --49.491609 --150.159523 -14.508109 -75.774670 --16.363172 -2.683135 -22.861173 -5.555452 --0.675093 --7.407811 --1.269463 --1.676253 -1.032374 -0.349433 -0.054586 -0.356499 --0.393317 --0.922245 --0.372549 --251.329417 -19800.315497 --11704.942882 --30549.709468 --5.925039 --379.813904 -248.551023 -537.103076 --2.075419 --7.852100 -12.075486 -8.346518 --0.003235 --4.847699 -0.880412 -2.040167 --3468.223572 -3669.693920 --1964.175070 --12657.408057 -65.309374 --61.498303 -53.205391 -118.065264 -1.381644 --0.214198 -9.938566 --16.450010 --0.488479 --1.274454 --0.638095 -2.385749 --1872.004492 -826.405549 --5159.079471 --11091.983545 -27.992588 -5.515235 -108.104344 -208.698270 --0.358337 -3.477533 -5.404276 -6.942970 --0.937391 -0.393841 -1.410900 -0.598069 -1713.888366 -17.042518 --1323.892017 --3514.520689 --48.924784 -8.056253 -57.829754 -74.092426 --4.175711 -1.244184 -7.244570 -4.666629 --1.017175 --0.034619 --0.804835 --0.491847 -2076.286648 --817.851968 --255.141571 -125.193119 --64.604919 -8.990306 --226.970326 -64.018741 -23.788366 --8.571095 -28.654872 --4.979589 --3201.428380 --2862.585536 --8897.366509 --6982.832381 --3704.816553 -213.358312 -114.494786 -956.105496 -334.862777 -34.288190 -21.296070 -16.357371 --190.319124 -96.675073 -51.598502 --9.586576 -15.044282 -14.983154 --44.765974 -2.749501 --0.099304 --2.650238 --3.294383 -5.085412 -2.714032 --1176.390848 --12777.257508 -3915.835484 -4831.870637 -1848.565412 --22.845712 -470.663721 --34.911625 --188.321542 --89.260977 -30.279573 -166.351729 --96.956347 --65.221535 --8.051185 -5.118702 --45.026807 -23.185870 -19.801628 --3.173733 --1.028159 -3.175352 --2.974451 --0.557011 -4.309484 --1974.075200 --908.697855 -2228.875298 --3685.219189 --1960.558183 -178.860533 -43.439795 --169.324371 -281.240928 -192.278831 --16.071807 -9.770221 -9.099167 --8.885954 --20.102884 -5.420879 --1.675092 -2.862816 --5.322446 --0.552481 -0.132019 --0.464828 --0.129645 -2.075311 -1.160820 --6659.607989 --61206.755923 -47764.440148 -149442.644369 -125.021918 -1091.347382 --931.339191 --2340.365785 -9.052633 -13.169356 --46.711345 -31.165831 --1.641471 -12.904325 -1.631007 --21.646050 -1350.943089 -2715.640451 -6905.990102 -154578.884670 -30.318936 --60.272872 --256.612773 --1852.505300 -19.703379 --1.596467 --61.858740 -133.370118 --2.599994 -0.551033 -9.247247 --23.936011 --609.821451 -2193.648143 --5267.386284 -31680.044813 -82.231786 -44.737713 --42.236248 --259.025421 -15.191967 -18.163754 --28.828105 -50.515148 --0.431152 --1.336669 -4.587547 --6.689588 -2520.929336 -2503.090058 --3123.991069 -5386.677612 --42.256025 --102.766759 -15.200382 --58.060050 -0.068720 --9.731618 --6.493236 -6.021134 -0.252461 -1.248665 -1.696532 --2.522437 -3.264989 --315.016437 -79.221186 -36.064398 --53.586396 -28.884191 --6.258658 -1028.324604 --339.109185 --113.148659 -100.763937 --51.884621 -9.002415 -591.486864 --1528.717880 --2971.542388 -1122.761789 -4076.754047 --23.189208 -102.958393 -145.919218 --21.845642 --290.758999 --6.628497 -3.823337 -15.108325 --16.729973 -12.320515 -5.321802 --1.860619 -0.001953 -1.710869 --0.803192 --0.285328 -0.621627 --0.768990 --0.156139 -2.109943 --483.822014 --2501.132230 -2223.224966 --222.593398 --1880.715161 -69.882779 -203.341145 --234.981204 -50.561941 -204.386396 --8.956699 --9.463373 -31.204545 --16.874909 --31.212977 -2.918553 --4.639269 --2.832871 -5.266950 -4.902457 -0.073437 -1.232164 -1.857816 --1.491344 --2.863203 --1344.402518 --552.201844 -953.536211 --2468.954420 --2194.722352 -99.356708 --0.109806 --98.219251 -171.890652 -126.370959 --7.669179 -3.034547 -13.238207 --5.202354 -2.804777 -3.372557 -4.414937 --2.654326 -0.646493 -1.514731 --0.228539 -0.307335 -1.136392 --1.335666 --1.544832 --671.257954 --2178.263201 -938.021918 -5201.411474 --0.545138 -45.159168 -28.585211 --104.622880 --2.214960 -3.082660 -7.163004 --2.266873 -0.330807 -0.013223 -1.325595 -0.657805 -1082.129474 -5540.121229 --2749.782824 -6503.573600 --44.591348 --126.326530 -78.752901 --135.472911 --4.904901 --6.788913 -8.273125 --2.870320 -0.959972 --0.565639 --1.488184 -0.842999 -1013.975129 -7252.377151 --2862.958764 --287.721251 --27.987487 --202.638721 -61.453526 -14.846857 --2.163474 --19.191476 -2.243985 -0.790089 -0.971877 -0.044263 --0.633935 -2.035858 -2392.945529 -7597.708189 --2209.107200 -279.611209 --50.751317 --149.013821 -55.388326 -50.576749 --2.563916 --7.046209 -2.701327 -6.727281 -0.225433 --0.212804 -0.093455 -1.591369 -317.452669 --81.537261 --28.886285 -38.969287 --28.289468 -4.499332 -99.104082 --9.723707 --6.979562 -15.023138 --8.392346 -1.696058 -924.864277 --352.885958 --218.902413 -404.023411 --231.281008 --71.705977 -12.617602 --90.051822 --5.667891 -38.791060 -6.203774 -7.420037 -38.988881 --12.385742 --12.072751 -1.778259 --3.487429 --5.680342 -5.022144 -3.345880 -0.112414 -0.040182 --0.191232 --0.589157 --0.915771 --740.101561 -299.415657 -243.465528 --869.966355 -98.880531 -57.535667 --48.972621 --52.021589 -72.147348 -5.610766 --7.449943 -12.795378 -14.056759 --12.562494 --10.402848 -1.104407 --3.003663 --1.562844 -5.770761 -5.226767 --0.054843 -0.659843 -0.808003 --1.668805 --1.497390 -711.795659 -1150.710621 --1633.950390 --1472.273336 --350.223671 --74.280227 --46.062916 -132.669596 -87.286504 -17.357883 -11.360436 --14.872552 --13.440157 -4.778198 -4.603795 --2.289701 -4.027580 -2.657068 --2.459625 --2.425688 -0.006001 --0.328834 --0.807688 --0.144069 -0.463028 --1515.492557 --57.140017 -2200.726086 -1179.963916 -19.509504 -13.539028 -3.146058 --86.264868 --0.893696 -2.967342 -8.819992 --11.235022 -0.504319 --0.541901 --2.140775 -0.123051 -1534.572721 -546.439498 --1444.424864 --5459.323939 --52.454952 -2.219270 -76.918333 -88.002989 --6.500313 -1.773176 -11.330731 --0.328410 -0.823224 --1.019337 --1.133545 --0.208611 -2501.324907 -3545.715003 --4608.490130 -2923.155708 --37.981021 --49.641959 -89.134040 --32.647515 -0.496357 -1.676540 -2.419208 -3.122471 --0.954858 --0.733537 -0.793281 --1.504076 --2701.690060 --2248.982987 -5969.829579 --1168.494290 -63.809510 -21.732591 --123.940207 -25.411604 -4.532029 --3.357758 --5.109263 -0.202613 --0.339567 -0.932445 --0.052674 --0.099175 +POD_coefficients: 304 +-3.756145 +915.036866 +-370.882412 +-141.278301 +97.138781 +-59.237709 +9.978819 +87.208596 +-10.943366 +14.385053 +-2.245510 +0.779605 +-0.138280 +114.298377 +-2632.011029 +-868.138442 +-1038.222895 +2431.743008 +32.017366 +139.475051 +29.153383 +39.155395 +-190.025470 +-16.363070 +18.695245 +13.392082 +12.854322 +7.312343 +1.677312 +-9.236639 +-2.227022 +0.137983 +6.448134 +-0.385925 +0.271922 +0.111023 +-1.264504 +-0.711589 +449.854760 +-500.045121 +552.500656 +-1638.244872 +-1311.611130 +-24.759779 +-13.945572 +-40.076207 +44.683348 +35.947686 +-0.429545 +16.807084 +-1.941941 +26.120172 +28.548942 +-1.780324 +-1.908697 +4.280384 +-5.852357 +-11.518334 +0.285224 +0.210958 +-1.153268 +0.744728 +2.765199 +-365.496121 +892.171239 +616.372680 +-809.030655 +-241.620068 +60.340357 +-50.219786 +-89.380361 +47.696930 +12.385315 +-11.306362 +-0.466480 +20.909422 +0.768963 +-0.296904 +-1.434543 +0.089642 +-3.273495 +1.085592 +1.626779 +0.063424 +0.501701 +-0.025258 +-1.127260 +-0.619244 +-949.904565 +11176.190144 +1039.103002 +-8712.879364 +11.008960 +-193.378572 +-17.836786 +192.984704 +-1.222065 +0.201159 +-0.297412 +10.195036 +0.118129 +-2.486829 +0.340925 +0.180042 +2065.624906 +11899.375864 +-7133.587017 +-2959.770198 +-36.690872 +-156.658982 +112.895502 +64.058448 +-0.188397 +8.822332 +-2.515379 +0.832330 +-0.808753 +-3.112958 +2.172739 +1.683959 +-4.027398 +4130.481475 +-2196.808994 +-5640.599134 +2.087372 +-34.053571 +35.637344 +106.884760 +0.405356 +6.364494 +-0.010943 +2.712120 +-0.263886 +-0.604429 +0.790930 +1.092749 +593.962713 +-2784.978456 +-1100.822142 +4423.987389 +-20.026709 +47.243380 +34.800041 +-101.486918 +-1.912053 +-0.111203 +3.998776 +-2.767314 +-0.189513 +0.793266 +-0.405017 +-1.116336 +4.808794 +86.983293 +-10.892769 +14.418835 +-2.305344 +0.734975 +-0.098547 +170.986963 +-54.126259 +-23.641999 +28.157039 +-15.185617 +2.919836 +-185.863773 +-1165.677882 +-1256.875726 +1133.909756 +814.739845 +9.897580 +31.321870 +40.412014 +-39.204498 +-50.868499 +3.270285 +19.578595 +12.683223 +-13.441589 +2.022419 +1.483107 +-4.388036 +0.944609 +3.110019 +-2.163702 +0.160518 +-0.197697 +-1.121361 +1.024163 +2.077613 +-78.450943 +15.692224 +1379.698343 +-267.948371 +-631.505151 +0.762350 +-28.381520 +-104.314485 +40.729427 +54.966237 +4.535877 +13.738747 +2.994393 +-10.950840 +-4.058204 +1.099710 +-1.782475 +3.173624 +2.605025 +-1.835176 +0.063388 +0.124455 +-0.881478 +-0.703919 +0.712691 +-566.976235 +363.909387 +-300.511138 +-1421.595077 +-1083.269679 +45.549828 +-7.798361 +24.343595 +71.828237 +60.794350 +-2.099838 +-9.821252 +-6.487770 +9.427038 +6.384200 +-0.836024 +3.533183 +2.740755 +-3.602108 +-3.862687 +-0.122999 +-0.147077 +-0.378789 +-0.233067 +0.445734 +-237.616904 +442.987918 +2104.056672 +-2383.193967 +0.587597 +-6.358477 +-17.814333 +72.325027 +-0.422080 +1.198227 +3.257239 +6.944705 +0.255203 +-0.887544 +-0.316351 +0.345711 +-242.892910 +4329.457658 +535.051167 +-4571.445087 +-9.582037 +-62.988688 +20.312004 +169.640653 +-2.787728 +2.114743 +7.272359 +21.209930 +0.905021 +-1.154036 +-1.376331 +-1.148188 +129.323034 +5953.312757 +668.498367 +-83.936533 +3.423705 +-126.968122 +-14.921031 +41.788211 +1.416157 +-5.278275 +-0.463593 +8.009284 +0.030251 +-0.765059 +-0.826332 +0.103578 +147.352085 +4404.526083 +3775.205468 +-2328.163140 +-5.417580 +-107.432622 +-70.185215 +74.892287 +-0.424265 +-6.620156 +-2.180281 +5.588424 +-0.222489 +-0.435211 +0.034084 +0.388565 diff --git a/examples/PACKAGES/pod/InP/InP_param.pod b/examples/PACKAGES/pod/InP/InP_param.pod index be5bf5a0f6..08d3cbd412 100644 --- a/examples/PACKAGES/pod/InP/InP_param.pod +++ b/examples/PACKAGES/pod/InP/InP_param.pod @@ -11,7 +11,7 @@ rin 0.8 rcut 5.0 # use only for enviroment-adaptive potentials -number_of_environment_clusters 2 +number_of_environment_clusters 1 # principal_components of local descriptors number_of_principal_components 2 diff --git a/examples/PACKAGES/pod/InP/InP_training_analysis.pod b/examples/PACKAGES/pod/InP/InP_training_analysis.pod index 512f001d97..e02d1be0fc 100644 --- a/examples/PACKAGES/pod/InP/InP_training_analysis.pod +++ b/examples/PACKAGES/pod/InP/InP_training_analysis.pod @@ -1,1932 +1,1932 @@ # Bulk.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 + 1 8 198.155287 -38.71425293 -38.72767843 0.001678187284 1.066111457e-13 0 1.667987218e-14 # EOS.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 2 4 100.2503986 -19.34142674 -19.33946215 0.0004911462934 0.04565337993 0.004696 0.00683032275 - 3 4 87.78666244 -18.983314 -18.99216114 0.002211785592 0.1994517896 0.015096 0.03578864207 - 4 4 84.97085209 -18.76411856 -18.75980296 0.001078899101 0.1619953737 0.026416 0.03144648198 - 5 4 82.52133779 -18.50321445 -18.49408247 0.002282994448 0.05130185005 0.036914 0.01477655515 - 6 4 80.35345611 -18.20772333 -18.20222587 0.001374364237 0.07697453041 0.055734 0.003577560935 - 7 4 78.40832856 -17.88843959 -17.88899513 0.0001388848212 0.1519278987 0.063452 0.01476695122 - 8 4 76.64099144 -17.55374275 -17.55730043 0.0008894191713 0.1761697189 0.080334 0.01602096222 - 9 4 75.04528905 -17.21293459 -17.2153404 0.0006014536975 0.1322285491 0.087346 0.007581533627 - 10 4 73.54481067 -16.85374202 -16.85354169 5.008274046e-05 0.04703258375 0.104282 0.009607789754 - 11 4 95.10547773 -19.28948068 -19.30657301 0.004273081486 0.01297651586 0.007376 0.003417210017 - 12 4 91.0912603 -19.16039146 -19.18005062 0.00491478927 0.1328022067 0.009042 0.02366978465 - 13 4 133.5525685 -17.83417618 -17.83772988 0.0008884259479 0.08133474848 0.00984 0.0152016449 - 14 4 103.4647206 -19.31904724 -19.30159325 0.004363498038 0.01221679937 0.004756 0.001243774576 - 15 4 107.3699915 -19.2072034 -19.20780056 0.0001492894487 0.4921796111 0.000514 0.08212016676 - 16 4 112.3942784 -19.05532266 -19.02621709 0.007276392493 0.1111288538 0.00049 0.01861533871 - 17 4 119.5073443 -18.67789715 -18.68388388 0.001496683735 0.02408411035 0.005468 0.003112825921 - 18 8 125 -24.90667002 -24.90732287 8.160608887e-05 5.602273651e-13 0 9.920999207e-14 - 19 8 125.751501 -25.33092267 -25.33111609 2.417801117e-05 7.532687023e-13 0 1.157173316e-13 - 20 8 125 -34.11923907 -34.11351114 0.000715991289 4.627893611e-14 0 6.598408645e-15 - 21 8 126.506008 -25.74589909 -25.74566406 2.937905973e-05 8.27175062e-13 0 1.383314759e-13 - 22 8 127.263527 -26.15173792 -26.1510292 8.859048246e-05 7.793669185e-13 0 1.330290045e-13 - 23 8 128.024064 -26.54857662 -26.54747446 0.0001377699879 6.749917044e-13 0 1.025510695e-13 - 24 8 128.787625 -26.93655141 -26.93512423 0.0001783970799 6.869408756e-13 0 1.069699884e-13 - 25 8 129.554216 -27.31579722 -27.3140736 0.0002154526026 8.157736538e-13 0 1.484738258e-13 - 26 8 130.323843 -27.68644767 -27.68445805 0.0002487024425 3.529392884e-13 0 6.184867433e-14 - 27 8 131.096512 -28.048635 -28.04644254 0.0002740577864 1.045649487e-12 0 1.62330797e-13 - 28 8 131.872229 -28.4024901 -28.400158 0.0002915119711 2.511495525e-13 0 4.403422071e-14 - 29 8 132.651 -28.74814245 -28.74572124 0.0003026511579 7.50943814e-13 0 1.199214339e-13 - 30 8 133.432831 -29.08572019 -29.0832711 0.0003061362166 9.414274071e-13 0 1.468015524e-13 - 31 8 132.651 -35.6001809 -35.60415475 0.0004967315664 1.684679359e-13 0 2.741129449e-14 - 32 8 134.217728 -29.41535009 -29.41294262 0.0003009331457 9.313562656e-13 0 1.488207705e-13 - 33 8 135.005697 -29.73715757 -29.73481243 0.0002931419359 7.260614336e-13 0 1.175032294e-13 - 34 8 135.796744 -30.05126675 -30.04902687 0.0002799848414 6.664522062e-13 0 1.044812385e-13 - 35 8 136.590875 -30.35780047 -30.35573414 0.0002582914656 7.844334284e-13 0 1.347787622e-13 - 36 8 137.388096 -30.65688032 -30.65504269 0.0002297042548 1.106061411e-12 0 1.762062718e-13 - 37 8 138.188413 -30.94862668 -30.94704781 0.0001973590385 1.162561721e-12 0 2.021022238e-13 - 38 8 138.991832 -31.23315874 -31.23186179 0.0001621193188 5.288149252e-13 0 8.035239141e-14 - 39 8 139.798359 -31.51059456 -31.50962505 0.000121188912 7.189014152e-13 0 1.224804401e-13 - 40 8 140.608 -31.78105106 -31.78044211 7.611903237e-05 4.786993658e-13 0 7.564550838e-14 - 41 8 141.420761 -32.04464407 -32.04448224 2.022936581e-05 7.484514618e-13 0 1.223272062e-13 - 42 8 140.608 -36.57287837 -36.57876366 0.0007356614159 2.322411844e-13 0 2.940953663e-14 - 43 8 142.236648 -32.30148833 -32.30180778 3.993087107e-05 5.227860684e-13 0 9.776901511e-14 - 44 8 143.055667 -32.55169747 -32.55240718 8.871350078e-05 1.05515431e-12 0 1.67759325e-13 - 45 8 143.877824 -32.79538401 -32.79646907 0.0001356329388 2.793960671e-13 0 4.322005716e-14 - 46 8 144.703125 -33.03265929 -33.0341342 0.0001843639167 4.691294126e-13 0 6.405986852e-14 - 47 8 145.531576 -33.26363344 -33.26546078 0.0002284173605 2.860939828e-13 0 4.60557518e-14 - 48 8 146.363183 -33.48841526 -33.4905808 0.0002706921705 5.292750414e-13 0 9.586313225e-14 - 49 8 147.197952 -33.7071121 -33.70959217 0.0003100084522 4.641456089e-13 0 7.035113233e-14 - 50 8 148.035889 -33.9198297 -33.92253789 0.0003385235768 9.154015744e-13 0 1.518576931e-13 - 51 8 148.877 -34.126672 -34.12960189 0.0003662363862 8.886634721e-13 0 1.606492717e-13 - 52 8 149.721291 -34.32774091 -34.3308093 0.0003835491051 5.419300582e-13 0 7.516209877e-14 - 53 8 148.877 -37.12729899 -37.12608044 0.0001523189096 1.190379225e-13 0 1.860607366e-14 - 54 8 150.568768 -34.52313606 -34.52629014 0.0003942602807 1.349941145e-12 0 2.246767587e-13 - 55 8 151.419437 -34.71295453 -34.71610965 0.0003943900871 3.258498809e-13 0 5.563142539e-14 - 56 8 152.273304 -34.89729057 -34.90038699 0.0003870524198 4.822981841e-13 0 7.551366939e-14 - 57 8 153.130375 -35.07623534 -35.07920914 0.0003717251108 4.256250036e-13 0 7.239116713e-14 - 58 8 153.990656 -35.24987668 -35.25266839 0.0003489638192 7.309834767e-13 0 1.168558884e-13 - 59 8 154.854153 -35.41829897 -35.42083938 0.0003175508083 6.866397948e-13 0 1.255754759e-13 - 60 8 155.720872 -35.58158309 -35.58377308 0.0002737483228 5.885958224e-13 0 9.23936853e-14 - 61 8 156.590819 -35.73980649 -35.74165769 0.0002314002399 6.383582259e-13 0 1.021266405e-13 - 62 8 157.464 -35.89304343 -35.89454795 0.0001880652459 5.577372967e-13 0 1.00526069e-13 - 63 8 158.340421 -36.04136542 -36.04247856 0.0001391426171 8.804652798e-13 0 1.557180311e-13 - 64 8 157.464 -37.32888899 -37.32262953 0.0007824325863 5.290917674e-14 0 8.866972329e-15 - 65 8 159.220088 -36.18484178 -36.18557035 9.107150838e-05 5.075844599e-13 0 8.504770962e-14 - 66 8 160.103007 -36.32354034 -36.32389911 4.484619118e-05 4.493166539e-13 0 6.744604875e-14 - 67 8 160.989184 -36.45752825 -36.45752485 4.249604064e-07 5.175074404e-13 0 7.754445234e-14 - 68 8 161.878625 -36.58687275 -36.58655803 3.934046871e-05 3.524369199e-13 0 5.819881614e-14 - 69 8 162.771336 -36.71164193 -36.71102998 7.649393269e-05 5.275232967e-13 0 9.1366729e-14 - 70 8 163.667323 -36.83190527 -36.83107858 0.0001033358758 3.411768463e-13 0 6.000292855e-14 - 71 8 164.566592 -36.94773401 -36.94671248 0.0001276910052 3.471190541e-13 0 5.985489882e-14 - 72 8 165.469149 -37.05920127 -37.05803876 0.0001453136232 4.566767697e-13 0 7.728077437e-14 - 73 8 166.375 -37.16638187 -37.16514204 0.0001549789827 2.490632377e-13 0 3.58139444e-14 - 74 8 167.284151 -37.26935195 -37.26803657 0.0001644225268 6.030825767e-13 0 1.147993737e-13 - 75 8 166.375 -37.2361857 -37.23643929 3.16988634e-05 1.140823105e-13 0 1.427042195e-14 - 76 8 168.196608 -37.36818837 -37.36679872 0.0001737060709 3.408561747e-13 0 5.469930064e-14 - 77 8 169.112377 -37.46296803 -37.46157771 0.0001737895454 2.866751984e-13 0 4.393013731e-14 - 78 8 170.031464 -37.55376712 -37.55237754 0.000173697675 2.406044579e-13 0 4.01368753e-14 - 79 8 170.953875 -37.64066044 -37.6392704 0.0001737553398 3.470179045e-13 0 5.553196791e-14 - 80 8 171.879616 -37.72372075 -37.72232209 0.0001748325341 2.776478283e-13 0 4.937023013e-14 - 81 8 172.808693 -37.80301828 -37.80157766 0.000180077691 1.93563683e-13 0 3.018418848e-14 - 82 8 173.741112 -37.87862041 -37.87745843 0.0001452472275 3.354940779e-13 0 4.977962487e-14 - 83 8 174.676879 -37.95059145 -37.94934999 0.0001551820907 1.573769333e-13 0 2.493607173e-14 - 84 8 175.616 -38.01899262 -38.01765923 0.0001666742844 3.909932735e-13 0 6.432817242e-14 - 85 8 176.558481 -38.08388217 -38.08244214 0.000180003927 2.773564662e-13 0 4.835021272e-14 - 86 8 175.616 -36.91741749 -36.92303918 0.0007027114377 4.962526001e-13 0 9.168204985e-14 - 87 8 177.504328 -38.14531553 -38.14373382 0.0001977142077 2.317792589e-13 0 3.936665808e-14 - 88 8 178.453547 -38.20334567 -38.20162048 0.0002156487611 2.300437631e-13 0 4.288930322e-14 - 89 8 179.406144 -38.25802342 -38.25614712 0.0002345371715 2.508336649e-13 0 4.161254674e-14 - 90 8 180.362125 -38.3093979 -38.30736293 0.0002543706734 2.943830345e-13 0 4.910304657e-14 - 91 8 181.321496 -38.35751693 -38.35533434 0.0002728241309 2.64116313e-13 0 4.045953387e-14 - 92 8 182.284263 -38.4024275 -38.40014053 0.0002858706743 3.826002434e-13 0 6.082865693e-14 - 93 8 183.250432 -38.4441761 -38.44178079 0.0002994132732 1.624089326e-13 0 2.615963002e-14 - 94 8 184.220009 -38.48280918 -38.48039501 0.0003017716376 2.976407221e-13 0 4.611357592e-14 - 95 8 185.193 -38.51837349 -38.51595497 0.0003023145469 2.782833544e-13 0 4.87306954e-14 - 96 8 186.169411 -38.55091632 -38.54855587 0.0002950568447 1.565791285e-13 0 2.418204526e-14 - 97 8 185.193 -36.42550501 -36.42582461 3.99500447e-05 8.030425918e-14 0 1.108183407e-14 - 98 8 187.149248 -38.58048587 -38.57822204 0.0002829782295 3.924940531e-13 0 5.49768564e-14 - 99 8 188.132517 -38.60713134 -38.60507996 0.0002564225841 2.404594898e-13 0 4.055610014e-14 - 100 8 189.119224 -38.63090321 -38.62911702 0.0002232742748 1.432146976e-13 0 2.536107898e-14 - 101 8 190.109375 -38.65185331 -38.65037737 0.0001844929875 2.058447319e-13 0 2.992340172e-14 - 102 8 191.102976 -38.67003492 -38.66895988 0.0001343798409 2.053551596e-13 0 3.644827495e-14 - 103 8 192.100033 -38.68550281 -38.68491445 7.354473258e-05 2.047410897e-13 0 3.489338448e-14 - 104 8 193.100552 -38.69831327 -38.69826028 6.623226766e-06 1.787913666e-13 0 2.97545553e-14 - 105 8 194.104539 -38.70852404 -38.70903762 6.419808122e-05 1.57019991e-13 0 2.297091915e-14 - 106 8 195.112 -38.71619421 -38.71735037 0.0001445206 1.343075132e-13 0 2.379404544e-14 - 107 8 196.122941 -38.72138402 -38.72316577 0.0002227193616 2.85489362e-13 0 4.774768544e-14 - 108 8 195.112 -35.78562823 -35.78277343 0.0003568504814 6.65860834e-14 0 9.441186814e-15 - 109 8 197.137368 -38.72415456 -38.72661844 0.0003079851201 3.918939865e-13 0 6.447114254e-14 - 110 8 198.155287 -38.72456737 -38.72767843 0.0003888825572 1.755713238e-13 0 2.893200725e-14 - 111 8 199.176704 -38.72268387 -38.72640441 0.0004650670667 2.244877907e-13 0 3.553190728e-14 - 112 8 200.201625 -38.71856472 -38.72284809 0.0005354208432 1.844670901e-13 0 2.948809455e-14 - 113 8 201.230056 -38.71226903 -38.71708504 0.0006020015331 3.042578378e-13 0 4.616287098e-14 - 114 8 202.262003 -38.70385353 -38.70909826 0.0006555912899 2.114353458e-13 0 3.30261715e-14 - 115 8 203.297472 -38.6933718 -38.69896441 0.0006990762018 1.621202703e-13 0 2.546405108e-14 - 116 8 204.336469 -38.68087354 -38.68669915 0.0007282016213 1.839685501e-13 0 3.132352233e-14 - 117 8 205.379 -38.66640405 -38.67236985 0.0007457250714 1.274178243e-13 0 2.234113095e-14 - 118 8 206.425071 -38.650004 -38.65601166 0.0007509570341 2.288265231e-13 0 4.190715045e-14 - 119 8 205.379 -35.02381607 -35.02683676 0.0003775861065 3.818153199e-14 0 5.666307848e-15 - 120 8 207.474688 -38.63170945 -38.63763952 0.000741258644 1.956750466e-13 0 3.105841655e-14 - 121 8 208.527857 -38.61155212 -38.61729887 0.0007183442751 7.589876321e-14 0 1.094913328e-14 - 122 8 209.584584 -38.58955988 -38.59504202 0.0006852677877 1.976102415e-13 0 3.30515428e-14 - 123 8 210.644875 -38.56575735 -38.57091757 0.0006450276046 1.628772749e-13 0 2.210171475e-14 - 124 8 211.708736 -38.54016648 -38.54483207 0.0005831990126 1.906371348e-13 0 3.083640106e-14 - 125 8 212.776173 -38.51280713 -38.51692278 0.0005144559565 3.187079923e-13 0 4.592854512e-14 - 126 8 213.847192 -38.48369767 -38.48723722 0.0004424438528 1.108271994e-13 0 2.040220522e-14 - 127 8 214.921799 -38.45285549 -38.45580608 0.0003688234489 2.274513701e-13 0 4.115428359e-14 - 128 8 216 -38.42029761 -38.422684 0.0002982991536 1.504694861e-14 0 1.780982414e-15 - 129 8 217.081801 -38.38604116 -38.38786893 0.0002284714773 3.133375452e-13 0 4.567411264e-14 - 130 8 216 -34.18748352 -34.18453509 0.0003685538141 2.635502638e-14 0 3.811836023e-15 - 131 8 218.167208 -38.35010395 -38.35142959 0.0001657049892 1.18571871e-16 0 1.214306433e-17 - 132 8 219.256227 -38.31250492 -38.31340288 0.0001122446456 1.876714858e-13 0 3.222248857e-14 - 133 8 220.348864 -38.27326458 -38.27379064 6.575710914e-05 2.180649825e-13 0 3.784935328e-14 - 134 8 221.445125 -38.23240537 -38.2326318 2.830368336e-05 1.160929916e-13 0 1.85833698e-14 - 135 8 222.545016 -38.18995195 -38.18997547 2.940114937e-06 2.857285147e-13 0 4.723131608e-14 - 136 8 223.648543 -38.14593141 -38.14582587 1.319290492e-05 3.621544273e-16 0 4.683753385e-17 - 137 8 224.755712 -38.1003734 -38.10025273 1.508374451e-05 1.626683138e-13 0 2.680436891e-14 - 138 8 225.866529 -38.0533101 -38.05325723 6.60890989e-06 1.924080109e-13 0 3.366230905e-14 - 139 8 226.981 -38.00477618 -38.00487503 1.235678987e-05 1.400222438e-13 0 2.279426647e-14 - 140 8 228.099131 -37.95480856 -37.95513783 4.115873741e-05 2.244745048e-13 0 4.031670831e-14 - 141 8 226.981 -33.28399314 -33.27865849 0.0006668307338 1.141565645e-14 0 1.643474537e-15 - 142 8 229.220928 -37.90344619 -37.90408137 7.939763328e-05 2.807990075e-13 0 4.438346934e-14 - 143 8 230.346397 -37.85072963 -37.85171281 0.0001228974445 1.619230594e-13 0 2.571091488e-14 - 144 8 231.475544 -37.79670065 -37.79810848 0.0001759781574 1.750757649e-13 0 2.857841278e-14 - 145 8 232.608375 -37.74140175 -37.74324741 0.000230707395 1.43312041e-13 0 2.375992921e-14 - 146 8 233.744896 -37.68487561 -37.68719388 0.0002897834327 7.406111315e-16 0 9.251858539e-17 - 147 8 234.885113 -37.62716461 -37.62994505 0.0003475544611 2.595962725e-13 0 4.882090103e-14 - 148 8 236.029032 -37.5683103 -37.57155158 0.0004051602046 8.309307342e-16 0 7.459310947e-17 - 149 8 237.176659 -37.50835289 -37.51201295 0.0004575071141 4.222263297e-13 0 6.912005676e-14 - 150 8 238.328 -37.44733088 -37.45137883 0.0005059936142 2.733411579e-13 0 4.924937434e-14 - 151 8 239.483061 -37.38528063 -37.38964471 0.0005455097876 1.506036152e-13 0 2.636779683e-14 - 152 8 238.328 -32.32084963 -32.32877917 0.0009911927865 4.885956446e-14 0 6.991452484e-15 - 153 8 240.641848 -37.32223611 -37.32690218 0.0005832588168 3.312758434e-13 0 6.357298947e-14 - 154 8 241.804367 -37.25822867 -37.26310398 0.0006094142827 8.308148362e-16 0 7.401486831e-17 - 155 8 242.970624 -37.19328692 -37.19829938 0.0006265579342 7.359238042e-14 0 1.283290603e-14 - 156 8 244.140625 -37.12743671 -37.13249287 0.000632020557 2.322198063e-16 0 1.619075244e-17 - 157 8 245.314376 -37.06070115 -37.06573351 0.0006290452544 1.340093581e-13 0 2.082419885e-14 - 158 8 246.491883 -36.99310075 -36.99800673 0.0006132478396 4.119155594e-16 0 4.568105153e-17 - 159 8 247.673152 -36.92465358 -36.92936808 0.0005893130693 1.289468222e-13 0 2.224898506e-14 - 160 8 248.858189 -36.8553755 -36.85984394 0.0005585543976 1.083342499e-13 0 1.765948499e-14 - 161 8 250.047 -36.78528048 -36.78941041 0.0005162412665 1.041884825e-13 0 1.704192343e-14 - 162 8 251.239591 -36.71438082 -36.7181241 0.0004679104754 2.26295211e-13 0 4.174380748e-14 - 163 8 250.047 -31.35227688 -31.3503623 0.0002393219777 4.624084742e-14 0 6.150452115e-15 - 164 8 252.435968 -36.64268752 -36.64599517 0.0004134568587 1.612336988e-13 0 2.75404699e-14 - 165 8 253.636137 -36.57021058 -36.57305178 0.0003551496388 1.180567634e-13 0 1.936818761e-14 - 166 8 254.840104 -36.49695934 -36.49930427 0.0002931156678 1.650786987e-13 0 2.876807588e-14 - 167 8 256.047875 -36.42294275 -36.42477099 0.0002285305868 1.275361987e-13 0 2.024595769e-14 - 168 8 257.259456 -36.34816963 -36.34947486 0.0001631537437 1.513742491e-13 0 2.715420481e-14 - 169 8 258.474853 -36.272649 -36.27344512 9.951502312e-05 1.195243849e-13 0 1.870436676e-14 - 170 8 259.694072 -36.19639024 -36.19668091 3.633405258e-05 2.950537608e-13 0 4.53462499e-14 - 171 8 260.917119 -36.1194033 -36.11922297 2.25416718e-05 1.100990463e-13 0 1.673198617e-14 - 172 8 262.144 -36.0416989 -36.04105252 8.07970672e-05 2.107618044e-13 0 3.779326389e-14 - 173 8 263.374721 -35.96328859 -35.96224375 0.0001306043877 5.839797349e-14 0 1.10496103e-14 - 174 8 262.144 -30.36199956 -30.35511573 0.0008604782684 3.12439744e-14 0 3.75771234e-15 - 175 8 264.609288 -35.8841849 -35.88278096 0.0001754928529 1.258558255e-13 0 2.002333484e-14 - 176 8 265.847707 -35.80440142 -35.80269997 0.000212680633 5.682647949e-14 0 9.374156544e-15 - 177 8 267.089984 -35.72395276 -35.72200298 0.0002437218972 7.741983643e-14 0 1.298642906e-14 - 178 8 268.336125 -35.64285463 -35.6407125 0.000267766695 2.595855176e-13 0 4.549023195e-14 - 179 8 269.586136 -35.56112382 -35.55886015 0.0002829589209 1.409509533e-13 0 2.532725187e-14 - 180 8 270.840023 -35.47877811 -35.47646305 0.0002893827026 1.043366151e-13 0 1.878560964e-14 - 181 8 272.097792 -35.39583626 -35.3935225 0.0002892199791 7.630221277e-14 0 1.124563405e-14 - 182 8 273.359449 -35.31231791 -35.31009264 0.0002781583488 1.766782538e-13 0 2.859431442e-14 - 183 8 274.625 -35.22824349 -35.22614866 0.0002618532292 4.0663576e-15 0 3.932039879e-16 - 184 8 275.894451 -35.14363412 -35.1417472 0.0002358646178 8.214421069e-14 0 1.459047004e-14 - 185 8 274.625 -29.34816054 -29.35393013 0.0007211986062 2.573155915e-14 0 4.089738744e-15 - 186 8 277.167808 -35.05851149 -35.05687287 0.0002048274772 4.468390583e-14 0 5.857004696e-15 - 187 8 278.445077 -34.97289774 -34.9715572 0.0001675672747 9.432025607e-14 0 1.522769179e-14 - 188 8 279.726264 -34.88681531 -34.8858121 0.0001254009127 7.372054697e-14 0 1.155441483e-14 - 189 8 281.011375 -34.80028682 -34.799632 8.185205757e-05 7.428948593e-14 0 1.356539302e-14 - 190 8 282.300416 -34.71333492 -34.71307221 3.283856945e-05 1.004635447e-13 0 1.594037402e-14 - 191 8 283.593393 -34.62598216 -34.62612209 1.749146241e-05 2.773475112e-15 0 3.157196726e-16 - 192 8 284.890312 -34.53825083 -34.53878034 6.618866375e-05 1.619142436e-13 0 2.704636283e-14 - 193 8 286.191179 -34.45016284 -34.45107583 0.0001141235692 1.030537559e-13 0 1.812583648e-14 - 194 8 287.496 -34.36173957 -34.36303293 0.0001616698996 1.091917049e-13 0 1.820100783e-14 - 195 8 288.804781 -34.27300174 -34.27464647 0.0002055909728 1.004879353e-13 0 1.809468374e-14 - 196 8 287.496 -28.34926207 -28.35738967 0.001015949982 6.642841406e-15 0 1.146796041e-15 - 197 8 290.117528 -34.1839693 -34.18592693 0.0002447041065 5.580537435e-14 0 9.536497749e-15 - 198 8 291.434247 -34.09466128 -34.09689499 0.000279214058 1.692721671e-12 0 2.226773453e-13 - 199 8 292.754944 -34.00509572 -34.00755617 0.0003075566319 1.11357943e-13 0 1.996673949e-14 - 200 8 294.079625 -33.91528954 -33.91794704 0.0003321872862 7.676312766e-14 0 1.265220567e-14 - 201 8 295.408296 -33.82525848 -33.82804203 0.0003479433511 1.224146508e-14 0 1.710581908e-15 - 202 8 296.740963 -33.735017 -33.73788122 0.0003580272174 7.294290892e-14 0 1.090985664e-14 - 203 8 298.077632 -33.64457823 -33.64736294 0.000348089134 5.212913398e-14 0 8.287641406e-15 - 204 8 299.418309 -33.5539539 -33.55659435 0.0003300557355 9.740501915e-14 0 1.834878459e-14 - 205 8 300.763 -33.46315437 -33.46561093 0.000307070432 4.499944449e-14 0 7.660900271e-15 - 206 8 302.111711 -33.37218852 -33.3743829 0.0002742980741 5.253605873e-14 0 8.979741863e-15 - 207 8 300.763 -27.37709361 -27.37270755 0.0005482576205 1.941101704e-14 0 3.783700752e-15 - 208 8 303.464448 -33.28106382 -33.28297289 0.0002386337709 4.43235777e-14 0 7.361407491e-15 - 209 8 304.821217 -33.18978633 -33.19133336 0.0001933783041 1.219182625e-14 0 1.976898101e-15 - 210 8 306.182024 -33.09836073 -33.09950342 0.0001428362716 5.583168743e-14 0 8.724665232e-15 - 211 8 307.546875 -33.00679035 -33.00751748 9.089067951e-05 2.243238264e-15 0 3.483902981e-16 - 212 8 308.915776 -32.9150773 -32.91533251 3.190139907e-05 4.973143092e-14 0 8.457047996e-15 - 213 8 310.288733 -32.82322249 -32.82301548 2.587626268e-05 7.876852202e-14 0 1.466850549e-14 - 214 8 311.665752 -32.7312258 -32.73053126 8.681789539e-05 7.348174879e-14 0 1.217889721e-14 - 215 8 313.046839 -32.63908619 -32.63790296 0.0001479036405 4.135170418e-14 0 6.246983182e-15 - 216 8 314.432 -32.54680182 -32.54515815 0.0002054590545 2.939126776e-14 0 4.604091631e-15 - 217 8 315.821241 -32.45437026 -32.45227645 0.0002617267139 4.699647974e-14 0 7.590650746e-15 - 218 8 314.432 -26.41801398 -26.40530829 0.001588210993 1.120317703e-14 0 1.039989331e-15 - 219 8 317.214568 -32.36178864 -32.35928901 0.0003124532195 1.831803102e-15 0 2.143106294e-16 - 220 8 318.611987 -32.26905381 -32.26618801 0.000358224854 4.530340944e-14 0 8.23270172e-15 - 221 8 320.013504 -32.17616259 -32.17302023 0.0003927950111 4.347968282e-14 0 6.443144719e-15 - 222 8 321.419125 -32.08311191 -32.07976201 0.0004187375487 4.081132471e-14 0 6.893871844e-15 - 223 8 322.828856 -31.989899 -31.98643212 0.0004333600728 6.470592263e-14 0 1.076823047e-14 - 224 8 324.242703 -31.89652155 -31.89303281 0.000436092276 3.83538756e-14 0 6.161756139e-15 - 225 8 325.660672 -31.80297783 -31.7995724 0.000425678159 4.282142414e-14 0 6.816666485e-15 - 226 8 327.082769 -31.70926678 -31.70606552 0.0004001572862 1.543503072e-14 0 2.614923692e-15 - 227 8 328.509 -31.61538807 -31.61253519 0.0003566105016 4.405389205e-14 0 7.550478832e-15 - 228 8 329.939371 -31.5213421 -31.51893479 0.000300913426 1.212056126e-15 0 1.780913065e-16 - 229 8 328.509 -25.45165291 -25.46097964 0.001165841743 3.272274338e-14 0 5.819369321e-15 - 230 8 331.373888 -31.4271299 -31.4253319 0.0002247504702 6.969009601e-14 0 1.182011006e-14 - 231 8 332.812557 -31.33275313 -31.33169244 0.000132586547 7.287833934e-14 0 1.027688946e-14 - 232 8 334.255384 -31.23821389 -31.23803137 2.281562145e-05 6.877129756e-14 0 1.182600907e-14 - 233 8 335.702375 -31.14351466 -31.14436083 0.0001057717827 3.302536503e-14 0 5.344195644e-15 - 234 8 337.153536 -31.04865812 -31.05068709 0.0002536211893 6.672921539e-14 0 1.15665496e-14 - 235 8 338.608873 -30.95364715 -30.95700452 0.0004196714154 4.776677839e-14 0 7.927383038e-15 - 236 8 340.068392 -30.85848469 -30.86332188 0.0006046481386 2.09019676e-15 0 3.02862612e-16 - 237 8 341.532099 -30.76317378 -30.7696645 0.0008113402599 2.135034288e-14 0 3.364491688e-15 - 238 8 85.184 -6.901835712 -6.89948088 0.0002943539694 1.417365806e-12 0 2.462886403e-13 - 239 8 91.125 -14.48008011 -14.49028692 0.001275850888 1.684520133e-13 0 2.581737275e-14 - 240 8 97.336 -20.59081694 -20.57465163 0.002020664131 1.830533182e-13 0 2.974829911e-14 - 241 8 103.823 -25.38515344 -25.39183412 0.0008350850616 2.41518507e-13 0 3.56738227e-14 - 242 8 106.496424 -10.09503985 -10.10117778 0.0007672411972 5.433696261e-13 0 9.034324215e-14 - 243 8 107.171875 -10.82214571 -10.82503199 0.0003607852592 4.043719918e-13 0 6.985153197e-14 - 244 8 107.850176 -11.534669 -11.53495144 3.530460806e-05 7.4476593e-13 0 1.248253526e-13 - 245 8 108.531333 -12.23282885 -12.23116604 0.000207851517 1.04845651e-12 0 1.736018013e-13 - 246 8 109.215352 -12.91686195 -12.91385694 0.0003756262197 1.095690257e-12 0 1.880944041e-13 - 247 8 109.902239 -13.58702174 -13.58325688 0.0004706071788 6.878521243e-13 0 1.170724397e-13 - 248 8 110.592 -14.24357674 -14.23951689 0.0005074817821 1.186885423e-12 0 1.845040234e-13 - 249 8 111.284641 -14.88680796 -14.88293767 0.0004837857668 7.735456382e-13 0 1.329226081e-13 - 250 8 110.592 -29.13330595 -29.14301897 0.00121412688 1.218478329e-12 0 2.094357391e-13 - 251 8 111.980168 -15.51700513 -15.51365959 0.0004181921955 6.217887643e-13 0 1.072197886e-13 - 252 8 112.678587 -16.13446205 -16.13191396 0.0003185114875 1.107080293e-12 0 1.782810011e-13 - 253 8 113.379904 -16.73947096 -16.7378373 0.0002042071017 6.351708921e-13 0 1.039631344e-13 - 254 8 114.084125 -17.33231638 -17.33167358 8.035048052e-05 9.844303824e-13 0 1.744731385e-13 - 255 8 114.791256 -17.91326913 -17.91364266 4.669183182e-05 8.490066865e-13 0 1.484576351e-13 - 256 8 115.501303 -18.48258098 -18.48381583 0.0001543556629 8.49135938e-13 0 1.468697849e-13 - 257 8 116.214272 -19.04048121 -19.04244391 0.0002453369659 7.979954341e-13 0 1.3554551e-13 - 258 8 116.930169 -19.58717538 -19.58971605 0.0003175834609 7.67999287e-13 0 1.284620558e-13 - 259 8 117.649 -20.12284704 -20.12573781 0.0003613468199 7.803074915e-13 0 1.279763332e-13 - 260 8 118.370771 -20.64766186 -20.6507896 0.0003909669239 6.753310988e-13 0 1.177715333e-13 - 261 8 117.649 -32.00937644 -32.00130598 0.00100880727 1.045019998e-13 0 1.299853258e-14 - 262 8 119.095488 -21.16177332 -21.16497388 0.000400070421 6.020049443e-13 0 1.018039819e-13 - 263 8 119.823157 -21.6653281 -21.66845698 0.0003911102507 8.198167046e-13 0 1.447487963e-13 - 264 8 120.553784 -22.1584702 -22.16144572 0.000371940531 7.369500642e-13 0 1.174627525e-13 - 265 8 121.287375 -22.64134293 -22.64405994 0.0003396264757 4.700369059e-13 0 7.881426993e-14 - 266 8 122.023936 -23.11408953 -23.1164565 0.0002958717182 1.216636413e-12 0 2.038089026e-13 - 267 8 122.763473 -23.57685307 -23.5788357 0.0002478281845 8.281881906e-13 0 1.483431433e-13 - 268 8 123.505992 -24.02977632 -24.0313324 0.0001945105597 7.101454988e-13 0 1.185533153e-13 - 269 8 124.251499 -24.47300146 -24.47411204 0.0001388224558 8.290205905e-13 0 1.465390309e-13 + 2 4 100.2503986 -19.3411939 -19.33946215 0.000432937901 0.06711077446 0.004696 0.01040792515 + 3 4 87.78666244 -18.9750685 -18.99216114 0.00427316057 0.09218513312 0.015096 0.01790085321 + 4 4 84.97085209 -18.74485338 -18.75980296 0.003737395097 0.1445523835 0.026416 0.02852753697 + 5 4 82.52133779 -18.48336192 -18.49408247 0.002680136688 0.2044478342 0.036914 0.04029055713 + 6 4 80.35345611 -18.19667513 -18.20222587 0.001387686036 0.2609903315 0.055734 0.0528250076 + 7 4 78.40832856 -17.88702309 -17.88899513 0.0004930098158 0.3331476223 0.063452 0.06612341188 + 8 4 76.64099144 -17.55847453 -17.55730043 0.0002935252758 0.4033106817 0.080334 0.08066510374 + 9 4 75.04528905 -17.21835992 -17.2153404 0.0007548798392 0.5044813724 0.087346 0.09876144045 + 10 4 73.54481067 -16.85564565 -16.85354169 0.0005259898208 0.6207864099 0.104282 0.1209253991 + 11 4 95.10547773 -19.29849165 -19.30657301 0.002020340278 0.01107668894 0.007376 0.0006385367614 + 12 4 91.0912603 -19.16490812 -19.18005062 0.003785625136 0.04261554151 0.009042 0.008629935785 + 13 4 133.5525685 -17.87016647 -17.83772988 0.008109148038 0.0602345329 0.00984 0.01168961323 + 14 4 103.4647206 -19.30816226 -19.30159325 0.001642253494 0.08325182527 0.004756 0.01308313896 + 15 4 107.3699915 -19.20438932 -19.20780056 0.0008528092364 0.0505469262 0.000514 0.00834610983 + 16 4 112.3942784 -19.04495799 -19.02621709 0.004685224515 0.0654161283 0.00049 0.0108362124 + 17 4 119.5073443 -18.71164619 -18.68388388 0.006940578624 0.03148613476 0.005468 0.006170562926 + 18 8 125 -24.90402368 -24.90732287 0.000412398292 2.692949506e-13 0 4.952751172e-14 + 19 8 125.751501 -25.32593025 -25.33111609 0.0006482303655 1.414138706e-13 0 2.420748787e-14 + 20 8 125 -34.1306756 -34.11351114 0.002145556982 4.496514809e-14 0 7.29334603e-15 + 21 8 126.506008 -25.73866741 -25.74566406 0.0008745806943 3.166496982e-13 0 5.337397191e-14 + 22 8 127.263527 -26.14241193 -26.1510292 0.001077158822 2.25916937e-13 0 3.701668601e-14 + 23 8 128.024064 -26.53733415 -26.54747446 0.001267538501 2.715457545e-13 0 4.966397663e-14 + 24 8 128.787625 -26.92359817 -26.93512423 0.001440757728 2.585761622e-13 0 4.18831636e-14 + 25 8 129.554216 -27.30136192 -27.3140736 0.001588960401 2.356273068e-13 0 3.334369817e-14 + 26 8 130.323843 -27.67077733 -27.68445805 0.001710089648 1.494003822e-13 0 2.439715097e-14 + 27 8 131.096512 -28.03199051 -28.04644254 0.00180650425 1.681647453e-13 0 2.8384702e-14 + 28 8 131.872229 -28.38514185 -28.400158 0.001877018173 1.449376493e-13 0 2.206568261e-14 + 29 8 132.651 -28.73036631 -28.74572124 0.001919365899 2.396559834e-13 0 4.13928151e-14 + 30 8 133.432831 -29.06779353 -29.0832711 0.001934696135 1.969315341e-13 0 3.385255039e-14 + 31 8 132.651 -35.59602538 -35.60415475 0.001016170953 9.086509671e-14 0 1.617993753e-14 + 32 8 134.217728 -29.39754809 -29.41294262 0.001924316514 3.978035532e-13 0 6.987003568e-14 + 33 8 135.005697 -29.71974971 -29.73481243 0.001882839422 3.735881837e-13 0 5.552965495e-14 + 34 8 135.796744 -30.03451353 -30.04902687 0.001814167823 1.665518084e-13 0 2.555363328e-14 + 35 8 136.590875 -30.34195027 -30.35573414 0.001722983715 4.041105514e-13 0 6.352788665e-14 + 36 8 137.388096 -30.64216657 -30.65504269 0.001609515566 2.926118893e-13 0 4.272970866e-14 + 37 8 138.188413 -30.93526517 -30.94704781 0.001472829932 3.809888152e-13 0 6.795490097e-14 + 38 8 138.991832 -31.22134524 -31.23186179 0.001314568581 8.327930842e-14 0 1.347995789e-14 + 39 8 139.798359 -31.5005026 -31.50962505 0.001140306293 1.544161787e-13 0 2.619201152e-14 + 40 8 140.608 -31.77283 -31.78044211 0.0009515132399 1.873298625e-13 0 2.986499936e-14 + 41 8 141.420761 -32.03841742 -32.04448224 0.0007581020781 2.186006863e-13 0 3.635980406e-14 + 42 8 140.608 -36.5577249 -36.57876366 0.00262984502 7.448696549e-14 0 1.172256329e-14 + 43 8 142.236648 -32.29735231 -32.30180778 0.0005569336752 3.16912049e-13 0 5.381343519e-14 + 44 8 143.055667 -32.54971988 -32.55240718 0.0003359128432 2.398029562e-13 0 3.858487603e-14 + 45 8 143.877824 -32.79560337 -32.79646907 0.0001082130437 1.899687626e-13 0 3.117413735e-14 + 46 8 144.703125 -33.03508432 -33.0341342 0.0001187648418 1.147169872e-13 0 1.989612179e-14 + 47 8 145.531576 -33.26824285 -33.26546078 0.0003477581955 1.730885764e-13 0 2.742250871e-14 + 48 8 146.363183 -33.49515788 -33.4905808 0.0005721351819 1.833678778e-13 0 2.862987625e-14 + 49 8 147.197952 -33.71590744 -33.70959217 0.0007894088986 1.123146301e-13 0 1.892930257e-14 + 50 8 148.035889 -33.93056886 -33.92253789 0.00100387177 1.540805577e-13 0 2.404558034e-14 + 51 8 148.877 -34.13921905 -34.12960189 0.001202144963 1.483808815e-13 0 2.319440936e-14 + 52 8 149.721291 -34.34193468 -34.3308093 0.001390672703 1.653977085e-13 0 2.567853337e-14 + 53 8 148.877 -37.11336744 -37.12608044 0.00158912462 4.537236539e-14 0 6.891111068e-15 + 54 8 150.568768 -34.53879244 -34.52629014 0.001562787535 4.103545152e-13 0 7.345513087e-14 + 55 8 151.419437 -34.7298692 -34.71610965 0.001719943848 6.896746178e-14 0 1.19163938e-14 + 56 8 152.273304 -34.91524222 -34.90038699 0.001856903269 7.243394855e-14 0 1.184700486e-14 + 57 8 153.130375 -35.09498928 -35.07920914 0.001972517976 1.523983618e-13 0 2.507716257e-14 + 58 8 153.990656 -35.26918889 -35.25266839 0.002065063028 2.095768212e-13 0 3.603598901e-14 + 59 8 154.854153 -35.43792036 -35.42083938 0.002135122542 1.660983811e-13 0 2.764917924e-14 + 60 8 155.720872 -35.60126393 -35.58377308 0.002186355813 1.092509099e-13 0 1.747676078e-14 + 61 8 156.590819 -35.75930086 -35.74165769 0.002205395722 3.906892491e-13 0 6.234364876e-14 + 62 8 157.464 -35.91211349 -35.89454795 0.00219569304 1.398424512e-13 0 2.349972069e-14 + 63 8 158.340421 -36.05978531 -36.04247856 0.002163344002 3.275181444e-13 0 5.200007092e-14 + 64 8 157.464 -37.32735599 -37.32262953 0.0005908076269 4.487868713e-14 0 5.792759698e-15 + 65 8 159.220088 -36.20240092 -36.18557035 0.002103821034 1.428926043e-13 0 2.404095441e-14 + 66 8 160.103007 -36.34004605 -36.32389911 0.00201836778 5.381181253e-14 0 8.567221007e-15 + 67 8 160.989184 -36.47280755 -36.45752485 0.001910337085 1.283029756e-13 0 2.102947446e-14 + 68 8 161.878625 -36.60077327 -36.58655803 0.001776904409 1.035992169e-13 0 1.857773195e-14 + 69 8 162.771336 -36.72403201 -36.71102998 0.001625254084 1.570714092e-13 0 2.745026428e-14 + 70 8 163.667323 -36.84267342 -36.83107858 0.00144935471 3.049632702e-13 0 4.841960166e-14 + 71 8 164.566592 -36.95678779 -36.94671248 0.001259413665 1.925130886e-13 0 3.190503417e-14 + 72 8 165.469149 -37.06646595 -37.05803876 0.001053398328 1.397374239e-13 0 2.155451743e-14 + 73 8 166.375 -37.17179902 -37.16514204 0.0008321228407 5.713605073e-14 0 8.835524904e-15 + 74 8 167.284151 -37.27287824 -37.26803657 0.0006052093045 1.40414774e-13 0 2.221833828e-14 + 75 8 166.375 -37.24337398 -37.23643929 0.0008668364205 1.44491888e-13 0 1.830181928e-14 + 76 8 168.196608 -37.36979469 -37.36679872 0.0003744961147 3.328561018e-13 0 5.50485583e-14 + 77 8 169.112377 -37.46263902 -37.46157771 0.0001326636643 2.061058552e-13 0 3.554564051e-14 + 78 8 170.031464 -37.5515012 -37.55237754 0.0001095422791 1.002915377e-13 0 1.615143204e-14 + 79 8 170.953875 -37.63647021 -37.6392704 0.0003500241662 7.183220187e-14 0 1.137516007e-14 + 80 8 171.879616 -37.7176337 -37.72232209 0.0005860490342 1.173894303e-13 0 2.015979976e-14 + 81 8 172.808693 -37.79507771 -37.80157766 0.0008124934501 2.454864915e-13 0 4.256780114e-14 + 82 8 173.741112 -37.86888634 -37.87745843 0.001071511409 7.266441502e-14 0 1.167121955e-14 + 83 8 174.676879 -37.93914139 -37.94934999 0.001276074617 4.974446532e-14 0 8.477015386e-15 + 84 8 175.616 -38.0059221 -38.01765923 0.001467140655 3.03485947e-13 0 4.526934383e-14 + 85 8 176.558481 -38.06930481 -38.08244214 0.001642165773 1.381723403e-13 0 2.354829295e-14 + 86 8 175.616 -36.91159282 -36.92303918 0.001430795163 1.228009819e-13 0 2.108791784e-14 + 87 8 177.504328 -38.12936269 -38.14373382 0.001796391493 1.706322676e-13 0 3.138230416e-14 + 88 8 178.453547 -38.18616547 -38.20162048 0.001931876576 7.833697394e-14 0 1.338975227e-14 + 89 8 179.406144 -38.23977924 -38.25614712 0.002045984715 2.466758978e-13 0 4.397177067e-14 + 90 8 180.362125 -38.29026627 -38.30736293 0.002137081936 8.531471612e-14 0 1.512447575e-14 + 91 8 181.321496 -38.33768487 -38.35533434 0.002206183965 2.29078183e-13 0 3.671253116e-14 + 92 8 182.284263 -38.3820893 -38.40014053 0.002256403844 8.887056625e-14 0 1.521121192e-14 + 93 8 183.250432 -38.42352981 -38.44178079 0.002281372556 6.284866908e-14 0 1.18897947e-14 + 94 8 184.220009 -38.46205268 -38.48039501 0.00229279182 1.583116745e-13 0 2.369747916e-14 + 95 8 185.193 -38.49770035 -38.51595497 0.002281827022 1.610975882e-13 0 2.636317091e-14 + 96 8 186.169411 -38.53051171 -38.54855587 0.002255519694 7.05914927e-14 0 1.14191064e-14 + 97 8 185.193 -36.40728185 -36.42582461 0.002317845422 1.015472934e-13 0 1.291839423e-14 + 98 8 187.149248 -38.56052235 -38.57822204 0.002212461723 3.706638493e-13 0 5.499998605e-14 + 99 8 188.132517 -38.58776498 -38.60507996 0.002164372461 2.473795933e-13 0 4.078334892e-14 + 100 8 189.119224 -38.61226996 -38.62911702 0.00210588285 9.392621608e-14 0 1.648160775e-14 + 101 8 190.109375 -38.6340658 -38.65037737 0.002038946132 5.568672596e-14 0 9.40220124e-15 + 102 8 191.102976 -38.65317985 -38.66895988 0.001972503996 1.699563669e-13 0 2.707093808e-14 + 103 8 192.100033 -38.66963893 -38.68491445 0.001909440172 4.320969579e-14 0 7.612833974e-15 + 104 8 193.100552 -38.68347008 -38.69826028 0.001848775421 8.431176243e-14 0 1.494290802e-14 + 105 8 194.104539 -38.69470124 -38.70903762 0.001792047333 8.318903137e-14 0 1.420883087e-14 + 106 8 195.112 -38.70336197 -38.71735037 0.001748550287 7.746004086e-14 0 1.233460672e-14 + 107 8 196.122941 -38.70948401 -38.72316577 0.001710220279 7.566447871e-14 0 1.272766614e-14 + 108 8 195.112 -35.7778746 -35.78277343 0.0006123532562 5.300226811e-14 0 7.26672702e-15 + 109 8 197.137368 -38.71310182 -38.72661844 0.001689577224 4.885802375e-14 0 8.115903782e-15 + 110 8 198.155287 -38.71425293 -38.72767843 0.001678187284 1.066111457e-13 0 1.667987218e-14 + 111 8 199.176704 -38.71297808 -38.72640441 0.001678291127 1.330375741e-13 0 2.185339583e-14 + 112 8 200.201625 -38.70932119 -38.72284809 0.001690862747 7.432540271e-14 0 1.284313367e-14 + 113 8 201.230056 -38.70332907 -38.71708504 0.001719496475 5.404859896e-14 0 8.817617498e-15 + 114 8 202.262003 -38.69505094 -38.70909826 0.001755914474 8.306107237e-14 0 1.323375365e-14 + 115 8 203.297472 -38.68453778 -38.69896441 0.001803328414 7.933283611e-14 0 1.159331059e-14 + 116 8 204.336469 -38.67184153 -38.68669915 0.001857202806 7.963249004e-14 0 1.216572416e-14 + 117 8 205.379 -38.65701432 -38.67236985 0.00191944076 7.267431185e-14 0 1.267137346e-14 + 118 8 206.425071 -38.64010784 -38.65601166 0.001987977963 3.46135928e-14 0 5.16146585e-15 + 119 8 205.379 -35.04117853 -35.02683676 0.001792721511 6.264101331e-14 0 8.945129953e-15 + 120 8 207.474688 -38.62117275 -38.63763952 0.002058346412 6.741287537e-14 0 1.103756239e-14 + 121 8 208.527857 -38.60025849 -38.61729887 0.002130047343 4.516487424e-14 0 6.963348945e-15 + 122 8 209.584584 -38.57741318 -38.59504202 0.002203605551 7.150221415e-14 0 1.222883547e-14 + 123 8 210.644875 -38.55268367 -38.57091757 0.002279238077 7.494208647e-14 0 1.282428465e-14 + 124 8 211.708736 -38.52611569 -38.54483207 0.002339547922 4.285995482e-14 0 7.173707716e-15 + 125 8 212.776173 -38.49775391 -38.51692278 0.00239610879 1.636379409e-13 0 3.078334444e-14 + 126 8 213.847192 -38.46764199 -38.48723722 0.002449404215 3.511645269e-14 0 6.018957044e-15 + 127 8 214.921799 -38.43582256 -38.45580608 0.002497940223 9.404887894e-14 0 1.443250765e-14 + 128 8 216 -38.40233726 -38.422684 0.002543342907 5.551063873e-17 0 4.625971877e-18 + 129 8 217.081801 -38.3672267 -38.38786893 0.002580278756 8.589197643e-14 0 1.343312036e-14 + 130 8 216 -34.21158075 -34.18453509 0.003380707835 2.286642335e-14 0 3.089699937e-15 + 131 8 218.167208 -38.33053049 -38.35142959 0.002612387518 1.47522908e-16 0 1.792547592e-17 + 132 8 219.256227 -38.29228721 -38.31340288 0.002639458854 5.04694141e-14 0 7.849045488e-15 + 133 8 220.348864 -38.25253442 -38.27379064 0.002657027752 5.734352301e-14 0 1.048119924e-14 + 134 8 221.445125 -38.21130865 -38.2326318 0.002665393701 5.31941816e-14 0 8.664365521e-15 + 135 8 222.545016 -38.16864541 -38.18997547 0.002666257336 2.733192649e-13 0 4.57620053e-14 + 136 8 223.648543 -38.12457917 -38.14582587 0.002655837065 1.074968821e-16 0 1.503427013e-17 + 137 8 224.755712 -38.07914337 -38.10025273 0.002638669383 1.8722492e-13 0 3.231789836e-14 + 138 8 225.866529 -38.03237042 -38.05325723 0.002610851621 4.324730399e-13 0 6.640752763e-14 + 139 8 226.981 -37.98429166 -38.00487503 0.002572920853 6.06811727e-14 0 1.0039423e-14 + 140 8 228.099131 -37.93493744 -37.95513783 0.002525048931 3.809654722e-14 0 6.80242899e-15 + 141 8 226.981 -33.30623354 -33.27865849 0.003446881315 4.272641741e-14 0 5.884601672e-15 + 142 8 229.220928 -37.88433703 -37.90408137 0.002468042396 8.806461435e-14 0 1.51406665e-14 + 143 8 230.346397 -37.83251869 -37.85171281 0.002399264713 2.61836456e-14 0 4.896546132e-15 + 144 8 231.475544 -37.77950964 -37.79810848 0.002324854579 5.60414215e-14 0 9.172061259e-15 + 145 8 232.608375 -37.72533608 -37.74324741 0.002238916513 2.896053256e-14 0 4.865321109e-15 + 146 8 233.744896 -37.67002317 -37.68719388 0.002146338721 6.798699778e-17 0 6.938893904e-18 + 147 8 234.885113 -37.61359508 -37.62994505 0.002043745679 5.952220401e-14 0 9.98102064e-15 + 148 8 236.029032 -37.55607499 -37.57155158 0.001934574188 3.399349889e-17 0 3.469446952e-18 + 149 8 237.176659 -37.49748506 -37.51201295 0.001815986617 4.445212278e-14 0 7.668056005e-15 + 150 8 238.328 -37.43784651 -37.45137883 0.001691540036 8.205788538e-14 0 1.380666415e-14 + 151 8 239.483061 -37.37717961 -37.38964471 0.001558137498 9.554987116e-14 0 1.67001829e-14 + 152 8 238.328 -32.34565353 -32.32877917 0.002109295508 3.604517582e-14 0 4.699986853e-15 + 153 8 240.641848 -37.3155037 -37.32690218 0.001424810163 5.383634999e-14 0 9.80176588e-15 + 154 8 241.804367 -37.25283722 -37.26310398 0.001283345261 1.507513627e-16 0 1.503427013e-17 + 155 8 242.970624 -37.18919774 -37.19829938 0.001137704855 2.008407912e-14 0 3.218490289e-15 + 156 8 244.140625 -37.12460201 -37.13249287 0.0009863578956 2.039609933e-16 0 2.081668171e-17 + 157 8 245.314376 -37.05906596 -37.06573351 0.0008334442846 8.822492066e-14 0 1.422241954e-14 + 158 8 246.491883 -36.99260477 -36.99800673 0.0006752446805 1.952777839e-16 0 1.734723476e-17 + 159 8 247.673152 -36.92523293 -36.92936808 0.0005168935324 2.365204612e-14 0 3.829691194e-15 + 160 8 248.858189 -36.85696425 -36.85984394 0.0003599615825 3.01221852e-14 0 4.743890466e-15 + 161 8 250.047 -36.78781193 -36.78941041 0.0001998103127 3.551782498e-14 0 5.252164444e-15 + 162 8 251.239591 -36.71778863 -36.7181241 4.193333948e-05 4.036027428e-14 0 6.503478311e-15 + 163 8 250.047 -31.3510839 -31.3503623 9.019959863e-05 2.126532036e-14 0 3.18579397e-15 + 164 8 252.435968 -36.64690654 -36.64599517 0.0001139215017 8.598239322e-14 0 1.51504966e-14 + 165 8 253.636137 -36.57517742 -36.57305178 0.00026570438 3.177932201e-14 0 5.203013946e-15 + 166 8 254.840104 -36.50261267 -36.49930427 0.0004135499966 3.409691946e-13 0 5.574938659e-14 + 167 8 256.047875 -36.42922346 -36.42477099 0.0005565584011 6.167779437e-14 0 9.993452825e-15 + 168 8 257.259456 -36.35502074 -36.34947486 0.0006932350841 4.719269379e-14 0 6.953060812e-15 + 169 8 258.474853 -36.28001538 -36.27344512 0.0008212828125 5.962956069e-14 0 9.922618283e-15 + 170 8 259.694072 -36.20421823 -36.19668091 0.0009421651787 1.543007162e-13 0 2.90155631e-14 + 171 8 260.917119 -36.12764021 -36.11922297 0.001052155579 4.853066663e-14 0 9.245497886e-15 + 172 8 262.144 -36.05029243 -36.04105252 0.00115498905 4.186128071e-14 0 6.71251249e-15 + 173 8 263.374721 -35.97218626 -35.96224375 0.00124281317 1.66338892e-14 0 2.257164363e-15 + 174 8 262.144 -30.34108001 -30.35511573 0.001754464501 2.272433605e-14 0 3.109352595e-15 + 175 8 264.609288 -35.89333342 -35.88278096 0.001319057941 2.116355361e-14 0 3.625572065e-15 + 176 8 265.847707 -35.81374615 -35.80269997 0.001380772062 7.942459501e-14 0 1.275975853e-14 + 177 8 267.089984 -35.7334372 -35.72200298 0.001429277991 2.942639775e-14 0 5.513240327e-15 + 178 8 268.336125 -35.65242005 -35.6407125 0.001463443205 3.623585603e-14 0 5.686134434e-15 + 179 8 269.586136 -35.57070889 -35.55886015 0.001481092472 2.078148717e-13 0 3.135628331e-14 + 180 8 270.840023 -35.48831882 -35.47646305 0.001481971043 3.436593249e-14 0 6.077892819e-15 + 181 8 272.097792 -35.40526587 -35.3935225 0.00146792105 1.857030029e-14 0 3.276892646e-15 + 182 8 273.359449 -35.32156712 -35.31009264 0.0014343097 6.379851835e-14 0 1.011791923e-14 + 183 8 274.625 -35.23724076 -35.22614866 0.001386512788 2.766870349e-16 0 2.370788751e-17 + 184 8 275.894451 -35.15230619 -35.1417472 0.001319873319 2.31008404e-13 0 3.507813253e-14 + 185 8 274.625 -29.33006601 -29.35393013 0.002983014623 1.588675224e-14 0 2.34089319e-15 + 186 8 277.167808 -35.06678402 -35.05687287 0.001238893708 9.209742182e-15 0 1.207367539e-15 + 187 8 278.445077 -34.98069618 -34.9715572 0.001142372564 2.123202324e-14 0 3.352063997e-15 + 188 8 279.726264 -34.89406591 -34.8858121 0.001031725752 9.98500047e-14 0 1.592736359e-14 + 189 8 281.011375 -34.80691776 -34.799632 0.0009107201691 1.696214673e-14 0 2.835260961e-15 + 190 8 282.300416 -34.71927763 -34.71307221 0.0007756774032 2.731996947e-14 0 4.417111931e-15 + 191 8 283.593393 -34.63117268 -34.62612209 0.0006313231931 6.947562107e-17 0 7.083454194e-18 + 192 8 284.890312 -34.54263129 -34.53878034 0.000481368564 3.156317967e-14 0 5.787615757e-15 + 193 8 286.191179 -34.45368299 -34.45107583 0.0003258948033 3.035521125e-14 0 4.961525982e-15 + 194 8 287.496 -34.36435831 -34.36303293 0.0001656719046 2.005307212e-14 0 3.13428392e-15 + 195 8 288.804781 -34.27468862 -34.27464647 5.268915118e-06 2.211492124e-14 0 3.596515447e-15 + 196 8 287.496 -28.33047483 -28.35738967 0.003364354426 2.637681867e-14 0 3.756294602e-15 + 197 8 290.117528 -34.18470598 -34.18592693 0.0001526191604 1.325776282e-14 0 2.33045643e-15 + 198 8 291.434247 -34.09444284 -34.09689499 0.0003065193677 2.304883979e-12 0 2.562336555e-13 + 199 8 292.754944 -34.00393181 -34.00755617 0.0004530452213 3.558643672e-14 0 6.733401452e-15 + 200 8 294.079625 -33.91320534 -33.91794704 0.0005927126276 3.617713263e-14 0 5.895421593e-15 + 201 8 295.408296 -33.82229534 -33.82804203 0.0007183360785 7.131766316e-15 0 1.242098149e-15 + 202 8 296.740963 -33.7312328 -33.73788122 0.0008310524668 5.769684299e-14 0 9.690888138e-15 + 203 8 298.077632 -33.64004733 -33.64736294 0.0009144509823 4.081728773e-14 0 5.773376568e-15 + 204 8 299.418309 -33.54876671 -33.55659435 0.0009784547991 2.573628807e-14 0 4.540150807e-15 + 205 8 300.763 -33.45741637 -33.46561093 0.001024320017 2.207232376e-14 0 3.848773152e-15 + 206 8 302.111711 -33.36601887 -33.3743829 0.001045503305 4.270282903e-14 0 7.225412398e-15 + 207 8 300.763 -27.35586815 -27.37270755 0.00210492454 1.692935457e-14 0 3.127040981e-15 + 208 8 303.464448 -33.2745934 -33.28297289 0.0010474368 2.479290208e-14 0 3.836630088e-15 + 209 8 304.821217 -33.18315519 -33.19133336 0.001022271042 2.330229206e-15 0 3.476042515e-16 + 210 8 306.182024 -33.0917151 -33.09950342 0.0009735399662 2.386885572e-14 0 3.419456197e-15 + 211 8 307.546875 -33.00027909 -33.00751748 0.0009047991937 8.046536862e-16 0 1.100103804e-16 + 212 8 308.915776 -32.90884785 -32.91533251 0.0008105821364 4.31393871e-14 0 6.390703215e-15 + 213 8 310.288733 -32.81741654 -32.82301548 0.0006998669097 2.750239081e-14 0 4.053669293e-15 + 214 8 311.665752 -32.72597458 -32.73053126 0.0005695855103 3.197370425e-14 0 5.459396137e-15 + 215 8 313.046839 -32.63450561 -32.63790296 0.0004246691727 1.800155396e-14 0 2.671641301e-15 + 216 8 314.432 -32.5429877 -32.54515815 0.0002713064075 2.214545265e-14 0 3.487372428e-15 + 217 8 315.821241 -32.45139367 -32.45227645 0.0001103469048 1.326471441e-14 0 2.195999549e-15 + 218 8 314.432 -26.41476241 -26.40530829 0.001181765472 5.011525826e-15 0 7.239653304e-16 + 219 8 317.214568 -32.3596917 -32.35928901 5.033595741e-05 1.571255773e-15 0 1.933132474e-16 + 220 8 318.611987 -32.26784608 -32.26618801 0.0002072587466 2.653999371e-14 0 4.430556038e-15 + 221 8 320.013504 -32.17581832 -32.17302023 0.0003497607803 1.772015996e-14 0 2.731442392e-15 + 222 8 321.419125 -32.08356831 -32.07976201 0.0004757880486 2.45922355e-14 0 4.403236966e-15 + 223 8 322.828856 -31.99105578 -31.98643212 0.0005779574919 1.729429355e-14 0 3.001841849e-15 + 224 8 324.242703 -31.89824168 -31.89303281 0.0006511090923 2.051948747e-14 0 3.082345413e-15 + 225 8 325.660672 -31.80508971 -31.7995724 0.0006896640153 1.933857092e-14 0 3.295252509e-15 + 226 8 327.082769 -31.71156761 -31.70606552 0.0006877608565 1.83742112e-14 0 2.87262549e-15 + 227 8 328.509 -31.61764824 -31.61253519 0.0006391308965 1.735859184e-14 0 2.712828596e-15 + 228 8 329.939371 -31.52331032 -31.51893479 0.0005469415353 9.30246496e-16 0 1.232679813e-16 + 229 8 328.509 -25.49085569 -25.46097964 0.003734505787 1.041059858e-14 0 1.868474209e-15 + 230 8 331.373888 -31.4285387 -31.4253319 0.0004008494304 2.083477564e-14 0 2.711179872e-15 + 231 8 332.812557 -31.33332408 -31.33169244 0.0002039551674 2.381651892e-14 0 3.528318887e-15 + 232 8 334.255384 -31.23766242 -31.23803137 4.611827854e-05 1.837089913e-14 0 3.129252262e-15 + 233 8 335.702375 -31.14155388 -31.14436083 0.000350868433 1.657694532e-14 0 2.61720079e-15 + 234 8 337.153536 -31.04500168 -31.05068709 0.0007106757995 1.793670724e-14 0 3.178643462e-15 + 235 8 338.608873 -30.94801103 -30.95700452 0.001124186367 1.94063332e-14 0 2.758473061e-15 + 236 8 340.068392 -30.85058823 -30.86332188 0.001591705704 1.884303608e-15 0 2.424639737e-16 + 237 8 341.532099 -30.75274017 -30.7696645 0.002115541522 2.018995654e-14 0 3.22201565e-15 + 238 8 85.184 -6.917817151 -6.89948088 0.002292033859 9.727328218e-13 0 1.623307786e-13 + 239 8 91.125 -14.43696825 -14.49028692 0.006664833855 1.228791664e-13 0 1.980993204e-14 + 240 8 97.336 -20.6147222 -20.57465163 0.005008821647 1.267502578e-13 0 1.952893646e-14 + 241 8 103.823 -25.39404542 -25.39183412 0.0002764122104 1.385533302e-13 0 2.289928134e-14 + 242 8 106.496424 -10.11137727 -10.10117778 0.001274936309 2.476313267e-13 0 3.982144475e-14 + 243 8 107.171875 -10.82724497 -10.82503199 0.0002766219392 2.591036217e-13 0 4.414148445e-14 + 244 8 107.850176 -11.53159223 -11.53495144 0.0004199011833 3.535734942e-13 0 5.605701089e-14 + 245 8 108.531333 -12.22433859 -12.23116604 0.0008534314568 5.132955934e-13 0 8.538858278e-14 + 246 8 109.215352 -12.90538847 -12.91385694 0.001058559274 3.591078053e-13 0 6.021687778e-14 + 247 8 109.902239 -13.57463581 -13.58325688 0.001077633911 5.139089179e-13 0 8.226405668e-14 + 248 8 110.592 -14.23196982 -14.23951689 0.0009433836431 7.115883176e-13 0 1.136388437e-13 + 249 8 111.284641 -14.87728177 -14.88293767 0.0007069870491 4.165048243e-13 0 6.508971602e-14 + 250 8 110.592 -29.12285295 -29.14301897 0.002520752619 5.564677676e-13 0 9.61079402e-14 + 251 8 111.980168 -15.51047272 -15.51365959 0.0003983584106 2.274988739e-13 0 3.485406408e-14 + 252 8 112.678587 -16.13146182 -16.13191396 5.651729989e-05 4.498362255e-13 0 7.65857285e-14 + 253 8 113.379904 -16.74019475 -16.7378373 0.0002946807625 3.189137871e-13 0 5.459695196e-14 + 254 8 114.084125 -17.33665155 -17.33167358 0.0006222461975 4.983852481e-13 0 8.705883237e-14 + 255 8 114.791256 -17.92085309 -17.91364266 0.0009013039104 2.709882517e-13 0 4.496056305e-14 + 256 8 115.501303 -18.49286508 -18.48381583 0.001131156409 4.514550154e-13 0 7.738196658e-14 + 257 8 116.214272 -19.05279884 -19.04244391 0.00129436676 2.970741256e-13 0 5.082161543e-14 + 258 8 116.930169 -19.60080822 -19.58971605 0.001386521222 4.453170085e-13 0 7.484001844e-14 + 259 8 117.649 -20.13708265 -20.12573781 0.001418105252 4.278523804e-13 0 7.182911673e-14 + 260 8 118.370771 -20.6618374 -20.6507896 0.001380975369 2.866375719e-13 0 4.858208743e-14 + 261 8 117.649 -32.02301216 -32.00130598 0.002713271982 2.929707482e-14 0 3.70450496e-15 + 262 8 119.095488 -21.17530272 -21.16497388 0.001291105005 1.793076925e-13 0 2.768098251e-14 + 263 8 119.823157 -21.67771418 -21.66845698 0.001157150165 3.452167847e-13 0 5.245861615e-14 + 264 8 120.553784 -22.16930592 -22.16144572 0.0009825254333 4.200187325e-13 0 7.309546487e-14 + 265 8 121.287375 -22.65030709 -22.64405994 0.0007808943403 2.392678657e-13 0 4.123437702e-14 + 266 8 122.023936 -23.12094057 -23.1164565 0.0005605084925 5.463788117e-13 0 8.613191179e-14 + 267 8 122.763473 -23.58142263 -23.5788357 0.0003233667492 3.264755071e-13 0 5.875855358e-14 + 268 8 123.505992 -24.03196295 -24.0313324 7.881813661e-05 3.089417116e-13 0 5.113502214e-14 + 269 8 124.251499 -24.47276451 -24.47411204 0.0001684418325 2.086670756e-13 0 3.479970941e-14 # Shear.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 270 8 200.201625 -17.79954439 -17.80095971 0.000176915113 34.88392192 34.86621731 0.005760921155 - 271 8 200.201625 -18.68076158 -18.68039145 4.626644439e-05 31.09520632 31.10971303 0.002447103257 - 272 8 200.201625 -18.74938884 -18.74847294 0.0001144872841 30.87202795 30.87108939 0.0007467806483 - 273 8 200.201625 -18.65978879 -18.66050137 8.90722638e-05 31.35431705 31.34839688 0.002512045306 - 274 8 200.201625 -17.72692808 -17.72226746 0.0005825772664 35.48770038 35.4991231 0.003067109613 - 275 8 200.201625 -18.61217014 -18.61280191 7.897068511e-05 31.47509301 31.47627702 0.0006425488625 - 276 8 200.201625 -18.78027773 -18.77926611 0.0001264529875 30.75800104 30.75201265 0.001098732015 - 277 8 200.201625 -18.80138851 -18.80113601 3.156192295e-05 30.71880831 30.70416935 0.002452789243 - 278 8 200.201625 -18.5856254 -18.58622087 7.44336902e-05 31.52727871 31.5380751 0.002221169679 - 279 8 200.201625 -18.78464061 -18.78332932 0.0001639112254 30.68607759 30.68923945 0.0007914863831 - 280 8 200.201625 -18.40295688 -18.40404938 0.0001365626706 32.51932735 32.52382115 0.002496662678 - 281 8 200.201625 -18.74587559 -18.74540916 5.830414684e-05 30.93167422 30.92452189 0.001621910447 - 282 8 200.201625 -18.73539361 -18.73534983 5.472757759e-06 30.9867541 30.97910612 0.002036657533 - 283 8 200.201625 -18.81313312 -18.8134127 3.494746608e-05 30.67711351 30.65993833 0.002308328646 - 284 8 200.201625 -18.41679447 -18.41797991 0.0001481795325 32.38864518 32.38768122 0.001261065617 - 285 8 200.201625 -18.53325479 -18.53413003 0.0001094048379 31.87280395 31.87155042 0.001434499209 - 286 8 200.201625 -18.66852187 -18.66826987 3.149967822e-05 31.15535646 31.16861455 0.002309352669 - 287 8 200.201625 -18.60524268 -18.60668646 0.0001804724516 31.62410431 31.62081008 0.002745876033 - 288 8 200.201625 -18.78955751 -18.78856529 0.0001240274343 30.72922886 30.72095906 0.001561719335 - 289 8 200.201625 -18.75256705 -18.75078927 0.0002222229091 30.74062521 30.76438387 0.003433795615 - 290 8 200.201625 -17.70195184 -17.6965478 0.0006755048327 35.59771921 35.60991003 0.003181735236 - 291 8 200.201625 -18.80802362 -18.80734294 8.508522607e-05 30.67561038 30.66240229 0.002364086577 - 292 8 200.201625 -18.44225194 -18.44403239 0.0002225561903 32.20976946 32.21047876 0.001109881285 - 293 8 200.201625 -18.75664883 -18.75459744 0.0002564236711 30.71930642 30.74413719 0.003535612215 - 294 8 200.201625 -18.79679278 -18.79627044 6.52925118e-05 30.72108953 30.70910318 0.0022168548 - 295 8 200.201625 -18.60266398 -18.60324612 7.276771777e-05 31.52006156 31.52149145 0.0006652129252 - 296 8 200.201625 -18.77884159 -18.77797969 0.0001077370506 30.77905199 30.77105182 0.001534801424 - 297 8 200.201625 -17.98640495 -17.98503897 0.0001707474355 34.35603849 34.36653327 0.003114370521 - 298 8 200.201625 -18.36958616 -18.37037378 9.8452521e-05 32.4379119 32.44728299 0.004220197503 - 299 8 200.201625 -17.92536303 -17.92840077 0.0003797171932 34.41509167 34.39992976 0.004446180642 - 300 8 200.201625 -18.70952275 -18.70860148 0.0001151585192 30.94980978 30.96851628 0.002879951919 - 301 8 200.201625 -18.6195553 -18.62007006 6.434470316e-05 31.43745035 31.4396675 0.0007547269467 - 302 8 200.201625 -18.79223938 -18.79181491 5.305835454e-05 30.7486436 30.73621055 0.00227626908 - 303 8 200.201625 -17.47590856 -17.46686581 0.001130343197 36.56541834 36.57228469 0.001932600866 - 304 8 200.201625 -18.31197587 -18.31273123 9.442046852e-05 32.92635489 32.93362227 0.002898182325 - 305 8 200.201625 -18.68732932 -18.68749049 2.014571255e-05 31.20886492 31.20308311 0.00214888223 - 306 8 200.201625 -18.78299059 -18.78234842 8.027097149e-05 30.76548814 30.75647741 0.001744222541 - 307 8 200.201625 -18.61077187 -18.61129142 6.494423607e-05 31.5460438 31.54266348 0.001737612295 - 308 8 200.201625 -18.52822553 -18.52820447 2.63202022e-06 31.74136199 31.75743244 0.004001092035 - 309 8 200.201625 -18.77622489 -18.77505826 0.0001458289447 30.73240011 30.73398918 0.0004943675709 - 310 8 200.201625 -18.57592419 -18.57500616 0.0001147532041 31.51581042 31.53640779 0.004463686967 - 311 8 200.201625 -18.54980192 -18.55015461 4.408608044e-05 31.66083322 31.67509141 0.003341397062 - 312 8 200.201625 -18.37285489 -18.37420108 0.0001682741564 32.66498156 32.67186311 0.002981840088 - 313 8 200.201625 -18.71829784 -18.7179035 4.929295049e-05 31.02171737 31.01949294 0.0008150232528 - 314 8 200.201625 -18.58598652 -18.58658856 7.525483205e-05 31.60259278 31.60336662 0.0007191782616 - 315 8 200.201625 -18.77830156 -18.77718203 0.0001399412743 30.71530178 30.71814784 0.000749065814 - 316 8 200.201625 -18.75426908 -18.75225185 0.0002521536998 30.73100138 30.75561682 0.003504839726 - 317 8 200.201625 -18.77599923 -18.77487112 0.000141013429 30.7608076 30.75754523 0.0006430605668 - 318 8 200.201625 -18.7174896 -18.71489311 0.0003245610209 30.87365942 30.90256808 0.004368900676 - 319 8 200.201625 -18.70590103 -18.70510716 9.923381201e-05 30.98464791 30.99982205 0.002532506726 - 320 8 200.201625 -18.81298916 -18.81319946 2.628715024e-05 30.67962298 30.662448 0.002250166376 - 321 8 200.201625 -18.71899473 -18.72005006 0.0001319158879 31.10757979 31.09704221 0.002918991193 - 322 8 200.201625 -18.79433485 -18.79330401 0.0001288555025 30.68170677 30.67688332 0.000781765055 - 323 8 200.201625 -18.52653855 -18.52778204 0.000155436745 31.95729684 31.95690629 0.002347838966 - 324 8 200.201625 -18.66944435 -18.67017106 9.083847185e-05 31.31427008 31.30774889 0.00257543233 - 325 8 200.201625 -18.31363832 -18.31454982 0.0001139374444 32.68178062 32.68887063 0.004271864548 - 326 8 200.201625 -18.2513159 -18.25209125 9.691870135e-05 33.18599922 33.19261114 0.002641208237 - 327 8 200.201625 -18.26043223 -18.26131527 0.0001103799595 33.14784778 33.15470979 0.002717676319 - 328 8 200.201625 -18.23514519 -18.23576264 7.718160291e-05 33.27151073 33.28122576 0.003282380077 - 329 8 200.201625 -18.57756137 -18.57834149 9.751462257e-05 31.5787859 31.58679659 0.001724701459 - 330 8 200.201625 -18.08145847 -18.08078438 8.426136605e-05 33.9488133 33.96153029 0.003638381627 - 331 8 200.201625 -18.15407624 -18.1541524 9.520588764e-06 33.62574468 33.63615606 0.003303301212 - 332 8 200.201625 -18.80853667 -18.80812943 5.090530131e-05 30.67622126 30.66226658 0.002444640193 - 333 8 200.201625 -18.45813941 -18.45862654 6.089153727e-05 32.05533137 32.06781818 0.003926398951 - 334 8 200.201625 -18.7327459 -18.7335534 0.0001009373727 31.04647226 31.03524619 0.002884971121 - 335 8 200.201625 -18.75489767 -18.7539424 0.0001194089814 30.82351567 30.82626173 0.0007344469363 - 336 8 200.201625 -18.53029806 -18.53130782 0.0001262203137 31.93084323 31.93006002 0.002217395078 - 337 8 200.201625 -18.74429929 -18.7439547 4.30735424e-05 30.93584948 30.92891554 0.001577116922 - 338 8 200.201625 -18.76452092 -18.76303401 0.0001858631847 30.70116071 30.72149267 0.003193359654 - 339 8 200.201625 -18.43491047 -18.4360942 0.0001479661284 32.30956314 32.30814542 0.001044133898 - 340 8 200.201625 -18.78458698 -18.78367204 0.0001143670595 30.75794793 30.74912507 0.001690256968 - 341 8 200.201625 -18.79323575 -18.79244275 9.912474092e-05 30.71794329 30.70862765 0.001760859583 - 342 8 200.201625 -18.29483745 -18.29577447 0.0001171269119 32.96305848 32.96461268 0.001653531158 - 343 8 200.201625 -18.73902177 -18.73895195 8.727239064e-06 30.96922089 30.96153909 0.002002503982 - 344 8 200.201625 -18.69099077 -18.6904893 6.268354199e-05 31.04773461 31.06287081 0.00252799448 - 345 8 200.201625 -18.34029214 -18.34245514 0.0002703754393 32.68333641 32.68013891 0.001627979422 - 346 8 200.201625 -18.81255795 -18.81259133 4.172801752e-06 30.675172 30.65860384 0.002514591541 - 347 8 200.201625 -18.78364316 -18.78237822 0.0001581180519 30.68636979 30.6903958 0.0009554379607 - 348 8 200.201625 -18.63757028 -18.63785271 3.53031735e-05 31.38556526 31.38434601 0.0008431282725 - 349 8 200.201625 -17.97052253 -17.96935603 0.0001458124142 34.4123049 34.41867543 0.002258376675 - 350 8 200.201625 -18.21463341 -18.21701939 0.0002982480756 33.23747706 33.23095042 0.002407459434 - 351 8 200.201625 -18.80041007 -18.79944176 0.000121038979 30.68136001 30.6722835 0.001675789767 - 352 8 200.201625 -17.79600238 -17.79759717 0.0001993487849 34.90443513 34.88650965 0.005746806245 - 353 8 200.201625 -18.75194436 -18.75020027 0.0002180110801 30.74920556 30.77170688 0.003339095222 - 354 8 200.201625 -18.74666558 -18.74299885 0.0004583411904 30.72395942 30.75814585 0.004386661475 - 355 8 200.201625 -18.66501425 -18.66399993 0.0001267895589 31.12930746 31.15107427 0.003741588753 - 356 8 200.201625 -18.81351887 -18.81376554 3.083326116e-05 30.67603367 30.65881666 0.002260619421 - 357 8 200.201625 -18.69529183 -18.69316334 0.0002660614522 30.97500182 31.00233788 0.004392321543 - 358 8 200.201625 -17.63875263 -17.6399728 0.0001525207377 35.56904278 35.54302363 0.007125930807 - 359 8 200.201625 -18.79269619 -18.79301852 4.029154625e-05 30.77234704 30.75699261 0.002668800244 - 360 8 200.201625 -17.83086095 -17.82732118 0.0004424714815 35.04151126 35.05515663 0.003563266083 - 361 8 200.201625 -18.8074269 -18.80699389 5.412664912e-05 30.67785343 30.66435337 0.002397939472 - 362 8 200.201625 -18.47348242 -18.47479948 0.0001646327716 32.01820922 32.02656356 0.002647879856 - 363 8 200.201625 -18.7758473 -18.77478411 0.0001328982725 30.75255479 30.75076917 0.0006944183082 - 364 8 200.201625 -18.76068326 -18.76082939 1.826577931e-05 30.89848404 30.8870055 0.002501161988 - 365 8 200.201625 -18.6770394 -18.67696621 9.148561358e-06 31.14740341 31.15491253 0.001623934934 - 366 8 200.201625 -18.49525424 -18.49616665 0.0001140515118 32.02891359 32.02831481 0.00108670123 - 367 8 200.201625 -18.68537931 -18.68542851 6.149546758e-06 31.20313486 31.19821303 0.001652844457 - 368 8 200.201625 -18.72389164 -18.72335907 6.657101322e-05 30.96769258 30.97010729 0.0007597449621 - 369 8 200.201625 -18.76547857 -18.76448698 0.0001239487787 30.77625328 30.77889664 0.0006980442867 - 370 8 200.201625 -18.71254965 -18.71230841 3.015484135e-05 31.0531035 31.05039833 0.001232629566 - 371 8 200.201625 -18.40980673 -18.41091728 0.0001388192173 32.48148831 32.48491841 0.00225172866 - 372 8 200.201625 -18.75777703 -18.75682973 0.0001184125891 30.8105777 30.81325815 0.0007216388843 - 373 8 200.201625 -17.94345041 -17.94657606 0.0003907067761 34.35546783 34.34024531 0.004182792899 - 374 8 200.201625 -18.70184983 -18.70156293 3.586257506e-05 31.10073101 31.09822538 0.0009530575527 - 375 8 200.201625 -18.53934761 -18.54065233 0.0001630901713 31.90335932 31.90258588 0.002423717805 - 376 8 200.201625 -17.76233735 -17.75809166 0.0005307116407 35.33489709 35.34678274 0.003182566418 - 377 8 200.201625 -18.46677564 -18.46796327 0.0001484537976 32.20931966 32.20974735 0.002029494555 - 378 8 200.201625 -18.54690116 -18.54770762 0.0001008079146 31.84060061 31.83919545 0.001958858558 - 379 8 200.201625 -18.68155242 -18.68245573 0.0001129132894 31.27132437 31.26362036 0.002793585301 - 380 8 200.201625 -18.70249912 -18.70232185 2.215854337e-05 31.12059641 31.11596503 0.001723387265 - 381 8 200.201625 -18.69562826 -18.6952961 4.151976726e-05 31.06759592 31.07498893 0.001532801665 - 382 8 200.201625 -18.70337885 -18.70410237 9.043952767e-05 31.17407896 31.16503451 0.002821585487 - 383 8 200.201625 -17.64664537 -17.64876551 0.0002650170798 35.60146322 35.57471684 0.006535883887 - 384 8 200.201625 -18.26691254 -18.26877384 0.0002326622844 32.90634224 32.90861979 0.003468298151 - 385 8 200.201625 -18.44072536 -18.44239522 0.0002087330227 32.21688927 32.21770238 0.001126015056 - 386 8 200.201625 -18.49163523 -18.49310999 0.0001843451572 32.13400311 32.13635013 0.002476511279 - 387 8 200.201625 -17.73086497 -17.73330976 0.0003055982789 35.24732764 35.2240878 0.005827130173 - 388 8 200.201625 -18.72276728 -18.72240731 4.499675197e-05 31.02677379 31.02175449 0.001648747273 - 389 8 200.201625 -18.43358246 -18.43545377 0.0002339140242 32.25216889 32.25222723 0.0010539498 - 390 8 200.201625 -18.13657545 -18.13656392 1.440831884e-06 33.70748386 33.71950341 0.003572657475 - 391 8 200.201625 -18.25491952 -18.25564709 9.094686803e-05 33.18657111 33.19650807 0.003354190077 - 392 8 200.201625 -17.83402976 -17.83556042 0.0001913319313 34.74176443 34.72589843 0.005420812087 - 393 8 200.201625 -18.76969957 -18.76968583 1.717482859e-06 30.86010679 30.84783219 0.002399456862 - 394 8 200.201625 -18.79759899 -18.79665676 0.0001177785858 30.68145294 30.67419428 0.001295298888 - 395 8 200.201625 -18.31478519 -18.31590836 0.0001403964241 32.88224062 32.88449413 0.001797667693 - 396 8 200.201625 -18.77477295 -18.77376553 0.0001259275364 30.72873798 30.73213531 0.0008418057869 - 397 8 200.201625 -18.52595629 -18.52700698 0.0001313367711 31.89580247 31.89467197 0.001245611051 - 398 8 200.201625 -18.80447375 -18.80405955 5.17745022e-05 30.69191849 30.67859201 0.002377828603 - 399 8 200.201625 -18.62999655 -18.63022467 2.851545703e-05 31.39394414 31.39604338 0.0007263863262 - 400 8 200.201625 -18.56453123 -18.56593522 0.0001754992262 31.80626544 31.80522202 0.002642694531 - 401 8 200.201625 -18.75582677 -18.7540651 0.0002202092376 30.72710742 30.75059105 0.003424930599 - 402 8 200.201625 -18.60624941 -18.60657675 4.091773604e-05 31.44006087 31.45079872 0.002045877925 - 403 8 200.201625 -18.79645013 -18.79516598 0.0001605191395 30.68129478 30.67537097 0.001040120052 - 404 8 200.201625 -18.31545964 -18.31625635 9.958850004e-05 32.92082555 32.92969527 0.0032596317 - 405 8 200.201625 -18.62071963 -18.62218809 0.0001835577094 31.55399313 31.54975296 0.002785957426 - 406 8 200.201625 -17.740374 -17.74190222 0.0001910269573 35.14353439 35.12280232 0.006172156784 - 407 8 200.201625 -18.5770638 -18.5778669 0.0001003876625 31.67568707 31.67345633 0.001237569484 - 408 8 200.201625 -18.75612602 -18.75505313 0.0001341109218 30.75911125 30.77433295 0.002625667871 - 409 8 200.201625 -18.33781656 -18.33870261 0.0001107564089 32.78261556 32.78524675 0.001850685978 - 410 8 200.201625 -18.74285809 -18.74145732 0.0001750959831 30.79625751 30.81679883 0.003147015019 - 411 8 200.201625 -18.66867216 -18.66922438 6.902760765e-05 31.29674426 31.29091084 0.002092602438 - 412 8 200.201625 -18.7931857 -18.79326129 9.448726949e-06 30.76150407 30.74660231 0.002453415035 - 413 8 200.201625 -18.18300671 -18.18331241 3.821301203e-05 33.48973541 33.49774409 0.002840424247 - 414 8 200.201625 -18.42086841 -18.42218258 0.0001642709621 32.37830513 32.37742266 0.001422952417 - 415 8 200.201625 -17.61831133 -17.6117973 0.0008142539849 35.95433169 35.96382909 0.002613304692 - 416 8 200.201625 -18.76249937 -18.76227085 2.856452851e-05 30.87958554 30.86930477 0.002255063308 - 417 8 200.201625 -18.72777512 -18.7265579 0.0001521527178 30.87029593 30.8891889 0.002961284223 - 418 8 200.201625 -18.76967342 -18.7685133 0.0001450154882 30.72781352 30.73653279 0.001758966042 - 419 8 200.201625 -18.37431441 -18.37588222 0.0001959761706 32.44159004 32.44792064 0.003256579985 - 420 8 200.201625 -18.74219128 -18.74186806 4.040192329e-05 30.95344525 30.94582142 0.001756884584 - 421 8 200.201625 -18.61085724 -18.60947674 0.0001725624551 31.35392491 31.37718999 0.004620776912 - 422 8 200.201625 -18.37728805 -18.37862569 0.0001672055 32.63109462 32.63570634 0.002471838786 - 423 8 200.201625 -18.72978846 -18.72939625 4.902640504e-05 30.94819774 30.94902395 0.0006225426583 - 424 8 200.201625 -18.77260185 -18.77139949 0.000150294614 30.73698128 30.74113259 0.0009645729902 - 425 8 200.201625 -18.71745452 -18.71713735 3.964611019e-05 31.03100558 31.02825046 0.001221825258 - 426 8 200.201625 -18.65409356 -18.65442505 4.143574234e-05 31.3255419 31.32262916 0.001240647133 - 427 8 200.201625 -18.18766623 -18.18875211 0.0001357354901 33.22032871 33.22208863 0.004519637831 - 428 8 200.201625 -18.78866065 -18.78745411 0.0001508178512 30.7026131 30.69908838 0.0005323542425 - 429 8 200.201625 -18.55795807 -18.55912984 0.000146470798 31.81703367 31.81551763 0.002413451288 - 430 8 200.201625 -18.76395167 -18.76334394 7.596686836e-05 30.84823826 30.84069904 0.001713765372 - 431 8 200.201625 -18.71547865 -18.71479286 8.572344034e-05 30.95017569 30.96317402 0.002319558572 - 432 8 200.201625 -17.93308038 -17.93603642 0.0003695048043 34.4219965 34.40578313 0.004009428291 - 433 8 200.201625 -18.62202189 -18.6206866 0.0001669111193 31.30562747 31.3290308 0.004520857686 - 434 8 200.201625 -17.92875099 -17.93081234 0.0002576683075 34.34752345 34.33552317 0.00466386042 - 435 8 200.201625 -17.45385146 -17.44432291 0.001191068575 36.6595168 36.6652175 0.001714690056 - 436 8 200.201625 -18.79724774 -18.79630926 0.0001173095764 30.69089849 30.68254484 0.001530359115 - 437 8 200.201625 -17.92221543 -17.92317595 0.0001200649775 34.35200686 34.34133084 0.004744458093 - 438 8 200.201625 -18.66362152 -18.66436098 9.243241733e-05 31.33903703 31.33285431 0.002547048951 - 439 8 200.201625 -17.60989554 -17.61169923 0.0002254617701 35.71413183 35.68593966 0.007248994134 - 440 8 200.201625 -18.8134222 -18.81370198 3.497290191e-05 30.67562167 30.65843981 0.002318094941 - 441 8 200.201625 -18.74309946 -18.73813685 0.0006203259656 30.72157161 30.75983264 0.00557612112 - 442 8 200.201625 -18.38106717 -18.38322679 0.0002699527546 32.44939288 32.45126966 0.001817990222 - 443 8 200.201625 -18.80611156 -18.80577552 4.200468159e-05 30.6904174 30.67625814 0.002456573122 - 444 8 200.201625 -18.47425953 -18.47475705 6.219035678e-05 31.98276076 31.9959509 0.003941874653 - 445 8 200.201625 -18.71085858 -18.71052377 4.185122915e-05 31.04249032 31.04241522 0.0007618083861 - 446 8 200.201625 -17.3521563 -17.35153546 7.760532385e-05 36.76480332 36.72274189 0.01015716847 - 447 8 200.201625 -17.72109301 -17.71632772 0.0005956606984 35.50747347 35.51660537 0.0026584278 - 448 8 200.201625 -18.69713391 -18.69683378 3.751564745e-05 31.11239384 31.11155255 0.0009589392734 - 449 8 200.201625 -18.42155658 -18.42340297 0.0002307985045 32.30747188 32.30718188 0.001070824945 - 450 8 200.201625 -18.61201937 -18.61323076 0.0001514235378 31.58569915 31.58190786 0.002689074569 - 451 8 200.201625 -18.714878 -18.71558931 8.89137831e-05 31.1260243 31.11625616 0.002866127968 - 452 8 200.201625 -18.74778619 -18.74566427 0.0002652405904 30.74947455 30.77627348 0.003594202072 - 453 8 200.201625 -17.57782429 -17.57042347 0.0009251019678 36.1294696 36.13867277 0.002509050165 - 454 8 200.201625 -18.66825538 -18.66823293 2.80686583e-06 31.19063576 31.19775228 0.001526586196 - 455 8 200.201625 -18.8134918 -18.81366876 2.211940224e-05 30.67300364 30.65598116 0.002472874028 - 456 8 200.201625 -18.74095323 -18.73739316 0.0004450083915 30.74941324 30.78324651 0.004655495843 - 457 8 200.201625 -18.47557041 -18.47688547 0.0001643829714 32.18699223 32.18833376 0.002250299643 - 458 8 200.201625 -18.31039096 -18.31133234 0.0001176724933 32.93959052 32.94791811 0.003124531006 - 459 8 200.201625 -18.69360684 -18.69356093 5.738878627e-06 31.14247275 31.13966747 0.001348302928 - 460 8 200.201625 -18.09727389 -18.09696924 3.808082702e-05 33.87322215 33.88370274 0.003236346776 - 461 8 200.201625 -18.14203008 -18.14205241 2.790852985e-06 33.66744766 33.67527792 0.002733525264 - 462 8 200.201625 -18.66322865 -18.66331038 1.021686237e-05 31.25038005 31.25161481 0.0007462895172 - 463 8 200.201625 -18.77359778 -18.77240477 0.000149125756 30.73663696 30.7398245 0.0008014435848 - 464 8 200.201625 -18.7554998 -18.75472104 9.734471354e-05 30.84904183 30.84696879 0.0008702790656 - 465 8 200.201625 -18.77406196 -18.77330066 9.516282645e-05 30.7764976 30.77192711 0.001088423966 - 466 8 200.201625 -18.52191235 -18.52332792 0.0001769460722 31.99275519 31.99320205 0.002528864568 - 467 8 200.201625 -18.75938598 -18.75823395 0.0001440039523 30.78550658 30.79218216 0.001403082156 - 468 8 200.201625 -18.59193193 -18.59256889 7.962056639e-05 31.62309495 31.62072561 0.001774618095 - 469 8 200.201625 -18.12823387 -18.12807892 1.936912757e-05 33.7419929 33.75360766 0.003481042386 - 470 8 200.201625 -18.78962933 -18.7890744 6.936638014e-05 30.74108879 30.73091038 0.001934614057 - 471 8 200.201625 -17.9919042 -17.99072331 0.0001476114107 34.32048921 34.32753031 0.002409959926 - 472 8 200.201625 -18.40403824 -18.40559989 0.0001952068453 32.3089189 32.31644775 0.003290589284 - 473 8 200.201625 -18.77213391 -18.77092381 0.0001512625402 30.70880421 30.71933479 0.002026824734 - 474 8 200.201625 -18.59652399 -18.59697853 5.68170892e-05 31.60076628 31.59859157 0.001720135979 - 475 8 200.201625 -18.60977678 -18.61112908 0.0001690372069 31.60385089 31.60040455 0.002751947832 - 476 8 200.201625 -18.78414329 -18.78348666 8.207900753e-05 30.76857704 30.75864715 0.001918897793 - 477 8 200.201625 -18.69366492 -18.69215046 0.0001893069817 30.99578715 31.01998569 0.003872999991 - 478 8 200.201625 -18.60123694 -18.60188327 8.07914408e-05 31.5197932 31.52162549 0.0007921866054 - 479 8 200.201625 -18.63363436 -18.63412583 6.143323802e-05 31.3853032 31.38613995 0.0006733087778 - 480 8 200.201625 -18.69219191 -18.69193839 3.169011405e-05 31.07358265 31.08264053 0.001784821844 - 481 8 200.201625 -18.76849997 -18.7673997 0.0001375342647 30.73976501 30.74699922 0.001520841214 - 482 8 200.201625 -18.51035174 -18.51116877 0.000102128425 31.98055023 31.97965362 0.001493116885 - 483 8 200.201625 -18.79992617 -18.79963279 3.667233285e-05 30.71641874 30.70287664 0.002396037448 - 484 8 200.201625 -18.77412322 -18.77306827 0.0001318683216 30.7054258 30.71441656 0.001796968619 - 485 8 200.201625 -18.67170014 -18.67290321 0.0001503835623 31.32346021 31.31621145 0.002874898344 - 486 8 200.201625 -18.33981086 -18.34089468 0.0001354780194 32.80181238 32.80806727 0.002749384375 - 487 8 200.201625 -18.69587076 -18.69579446 9.537828087e-06 31.08822375 31.09139 0.0008237928491 - 488 8 200.201625 -18.69993795 -18.69940455 6.667441678e-05 31.00408098 31.0199515 0.002610304795 - 489 8 200.201625 -18.75987585 -18.75849803 0.0001722279231 30.73458859 30.75196603 0.002879275746 - 490 8 200.201625 -18.77008898 -18.76880081 0.0001610211199 30.70222403 30.7164453 0.002511492711 - 491 8 200.201625 -18.74667034 -18.74710089 5.38185751e-05 30.96813948 30.95694666 0.002665692788 - 492 8 200.201625 -18.04443347 -18.04622779 0.0002242902171 33.84851217 33.84238403 0.00393053614 - 493 8 200.201625 -18.59994623 -18.59824479 0.0002126802916 31.39714884 31.42118793 0.004895351249 - 494 8 200.201625 -18.61348121 -18.61162092 0.0002325362571 31.33291369 31.35803781 0.004985389282 - 495 8 200.201625 -17.93235168 -17.93512657 0.0003468614399 34.37634154 34.36216856 0.004412901342 - 496 8 200.201625 -18.80096178 -18.80088715 9.328915545e-06 30.71653296 30.7021325 0.002464900209 - 497 8 200.201625 -18.74579914 -18.74494871 0.0001063041599 30.87108658 30.87294665 0.0007017273145 - 498 8 200.201625 -18.14683945 -18.14948465 0.0003306503771 33.51993493 33.51124268 0.002748961287 - 499 8 200.201625 -18.07948346 -18.07909181 4.895616792e-05 33.93017518 33.93544574 0.002109464643 - 500 8 200.201625 -18.47142281 -18.47261644 0.0001492043272 32.01833551 32.02783639 0.003010256805 - 501 8 200.201625 -18.74740266 -18.74665822 9.305471219e-05 30.88729451 30.88500626 0.0006696054749 - 502 8 200.201625 -18.6713021 -18.67136397 7.733360407e-06 31.22622318 31.22549918 0.0006432302292 - 503 8 200.201625 -17.41248566 -17.41289033 5.058390776e-05 36.54793565 36.50971105 0.009116610158 - 504 8 200.201625 -17.77942308 -17.78141256 0.0002486851821 34.99223371 34.97286649 0.005779847813 - 505 8 200.201625 -18.74276447 -18.74217395 7.381548941e-05 30.88751775 30.88860356 0.0006077832271 - 506 8 200.201625 -18.77095531 -18.76987679 0.0001348152846 30.71806982 30.72750335 0.001872888945 - 507 8 200.201625 -18.42262563 -18.42438577 0.0002200172824 32.29096737 32.29186889 0.001171733748 - 508 8 200.201625 -18.57020237 -18.5710242 0.0001027281728 31.73500595 31.73288257 0.002009413293 - 509 8 200.201625 -18.80851496 -18.83346821 0.003119156533 30.69904171 30.41547528 0.03481471154 - 510 8 200.201625 -18.66303629 -18.66312623 1.124202897e-05 31.28331426 31.28094749 0.001408922546 - 511 8 200.201625 -18.73586864 -18.73537963 6.112645917e-05 30.94585467 30.94272399 0.0008868661595 - 512 8 200.201625 -18.44579724 -18.44703354 0.000154537647 32.23898351 32.2377014 0.001025828566 - 513 8 200.201625 -18.78324413 -18.78257673 8.342530512e-05 30.76943556 30.75973747 0.001851303983 - 514 8 200.201625 -18.61628024 -18.61757155 0.0001614140232 31.5739809 31.57012038 0.00277338857 - 515 8 200.201625 -17.82838004 -17.8248249 0.0004443926775 35.05192806 35.06541425 0.003536276176 - 516 8 200.201625 -18.78390338 -18.78290949 0.0001242358819 30.71517291 30.71300403 0.000348755437 - 517 8 200.201625 -18.68237102 -18.68225296 1.475745928e-05 31.12096639 31.12926123 0.001692351159 - 518 8 200.201625 -18.46363582 -18.46229665 0.0001673960973 31.98950613 32.00833127 0.005584710809 - 519 8 200.201625 -18.25439017 -18.2553917 0.0001251917558 33.14806339 33.15041853 0.001707107962 - 520 8 200.201625 -18.73234643 -18.73163332 8.913865189e-05 30.88192913 30.8935044 0.002150373218 - 521 8 200.201625 -18.8081615 -18.80788792 3.419707655e-05 30.68706523 30.67197783 0.002510018851 - 522 8 200.201625 -18.72556555 -18.72603215 5.832490547e-05 31.06013227 31.05060159 0.00261846393 - 523 8 200.201625 -18.79259559 -18.79275448 1.98609865e-05 30.76647025 30.75134868 0.002496237774 - 524 8 200.201625 -18.5289464 -18.53031454 0.0001710178182 31.95292327 31.95264196 0.002441628976 - 525 8 200.201625 -18.65980323 -18.66074621 0.0001178721424 31.37324391 31.36687035 0.002810455959 - 526 8 200.201625 -18.5215376 -18.52078574 9.398236696e-05 31.75043024 31.76963682 0.004866079873 - 527 8 200.201625 -18.66187741 -18.66222276 4.316929315e-05 31.33189004 31.3266515 0.002259557025 - 528 8 200.201625 -17.94571458 -17.94740908 0.0002118119704 34.27158064 34.26095217 0.004487335452 - 529 8 200.201625 -18.7486829 -18.7476613 0.0001277000983 30.82165886 30.83084335 0.001806196104 - 530 8 200.201625 -17.73249464 -17.72800147 0.0005616461594 35.45789789 35.46700802 0.002662276027 - 531 8 200.201625 -18.48602587 -18.48743544 0.0001761961372 32.02743812 32.02832722 0.000993333883 - 532 8 200.201625 -18.73297286 -18.73260237 4.631183893e-05 30.9785086 30.97323669 0.001599961274 - 533 8 200.201625 -18.41914616 -18.42087555 0.0002161738181 32.32884161 32.3279602 0.001158146763 - 534 8 200.201625 -18.77117426 -18.76983836 0.0001669880979 30.71092922 30.72213262 0.002123061605 - 535 8 200.201625 -17.89492431 -17.89784223 0.0003647396567 34.55219705 34.53563681 0.004594334417 - 536 8 200.201625 -18.68129041 -18.68139514 1.309087758e-05 31.15338529 31.15627195 0.0008401921874 - 537 8 200.201625 -18.80161506 -18.80064764 0.0001209273464 30.67800194 30.66856199 0.001740473334 - 538 8 200.201625 -18.74714682 -18.74504884 0.0002622475186 30.75280899 30.77938269 0.003613915527 - 539 8 200.201625 -18.6588256 -18.66005422 0.0001535771746 31.37879397 31.37212149 0.002859470745 - 540 8 200.201625 -18.77384814 -18.77340211 5.57541103e-05 30.81376289 30.80416434 0.00185058658 - 541 8 200.201625 -18.55198949 -18.55295657 0.0001208848679 31.74853907 31.74906423 0.0006991450759 - 542 8 200.201625 -18.40868551 -18.41070213 0.0002520779015 32.34351031 32.34452344 0.001253230735 - 543 8 200.201625 -17.89105278 -17.88856291 0.0003112343255 34.77395146 34.78534974 0.003213921064 - 544 8 200.201625 -18.59353194 -18.59477836 0.0001558029226 31.67591537 31.67341166 0.002706054455 - 545 8 200.201625 -18.01982052 -18.02137446 0.0001942424085 33.95076391 33.94393986 0.004020548947 - 546 8 200.201625 -18.73128048 -18.7307373 6.789711083e-05 30.90579105 30.91299611 0.001541465474 - 547 8 200.201625 -18.09034744 -18.09027425 9.148505018e-06 33.88352556 33.88885464 0.002146622301 - 548 8 200.201625 -18.79468573 -18.79335343 0.0001665371328 30.68033686 30.67599676 0.0007105844824 - 549 8 200.201625 -18.6309523 -18.63120248 3.127189757e-05 31.32827629 31.33966545 0.002078978611 - 550 8 200.201625 -18.67857237 -18.6784368 1.694665088e-05 31.17786252 31.17929812 0.0005261398178 - 551 8 200.201625 -18.7538337 -18.75114728 0.0003358027026 30.70976032 30.73982493 0.003800838841 - 552 8 200.201625 -18.70528989 -18.70583195 6.775739416e-05 31.1526576 31.14421208 0.002607448897 - 553 8 200.201625 -18.75624483 -18.75681641 7.144805245e-05 30.93468768 30.921787 0.002817739378 - 554 8 200.201625 -18.80694109 -18.80684013 1.262058026e-05 30.69448807 30.67910581 0.002514695236 - 555 8 200.201625 -18.48315844 -18.4840621 0.0001129569993 32.11044768 32.10984834 0.001623113558 - 556 8 200.201625 -18.63561829 -18.63592691 3.857786474e-05 31.40594537 31.4037294 0.001142303294 - 557 8 200.201625 -18.76428693 -18.76452336 2.95541939e-05 30.88228888 30.87041301 0.002510826122 - 558 8 200.201625 -18.62523317 -18.62526181 3.579470356e-06 31.33662697 31.35115512 0.002710005311 - 559 8 200.201625 -18.72208151 -18.72123383 0.0001059605364 30.93542552 30.9458618 0.001985332267 - 560 8 200.201625 -18.76205909 -18.76046279 0.0001995379318 30.7033997 30.72575808 0.003353976932 - 561 8 200.201625 -18.73243094 -18.732629 2.475799109e-05 31.02728631 31.01773725 0.002549773476 - 562 8 200.201625 -18.37488061 -18.37603134 0.0001438409796 32.65525964 32.66208798 0.002973499893 - 563 8 200.201625 -18.77277681 -18.7731619 4.813651945e-05 30.85794956 30.84420089 0.002738051962 - 564 8 200.201625 -18.53269694 -18.53216409 6.660654281e-05 31.70626798 31.72504262 0.004608860208 - 565 8 200.201625 -18.73542771 -18.73539263 4.385613556e-06 30.99505023 30.98676475 0.002193419454 - 566 8 200.201625 -18.69296734 -18.69280383 2.043834034e-05 31.14238613 31.14008455 0.001259890744 - 567 8 200.201625 -18.79124918 -18.79104996 2.490308269e-05 30.75646067 30.74333236 0.00234815994 - 568 8 200.201625 -18.06952421 -18.07161118 0.0002608716956 33.74691085 33.74134139 0.003752025513 - 569 8 200.201625 -18.40018664 -18.40144347 0.0001571034939 32.52687265 32.53072022 0.00233947151 - 570 8 200.201625 -18.32466672 -18.32645301 0.0002232866173 32.76971001 32.7663243 0.001694671088 - 571 8 200.201625 -18.75377307 -18.75267663 0.0001370550805 30.77326824 30.78777797 0.002536341699 - 572 8 200.201625 -18.72499732 -18.72489852 1.235052987e-05 31.02744382 31.02098102 0.001906507206 - 573 8 200.201625 -18.76022483 -18.75950863 8.952528669e-05 30.8336101 30.83016668 0.0007673586558 - 574 8 200.201625 -18.47822685 -18.47940182 0.0001468715648 31.99172182 32.00108484 0.00286361442 - 575 8 200.201625 -18.02351928 -18.02259285 0.0001158036456 34.19870516 34.21050276 0.003405170816 - 576 8 200.201625 -18.68881494 -18.68871226 1.283521348e-05 31.09643671 31.10351269 0.0015395069 - 577 8 200.201625 -18.66827435 -18.6687865 6.401832885e-05 31.31102676 31.30501687 0.00242128798 - 578 8 200.201625 -18.75749605 -18.75659384 0.0001127763968 30.81924303 30.82069275 0.0006270282091 - 579 8 200.201625 -18.59879671 -18.59995825 0.0001451927023 31.64369692 31.64059464 0.002640231715 - 580 8 200.201625 -18.76213286 -18.76113973 0.0001241411039 30.75930198 30.76839872 0.001821612632 - 581 8 200.201625 -18.80187663 -18.80217784 3.765094019e-05 30.73044762 30.71424315 0.002560411588 - 582 8 200.201625 -18.19922894 -18.20186302 0.0003292595999 33.2868625 33.2798813 0.002340911483 - 583 8 200.201625 -18.54000314 -18.54092515 0.0001152513593 31.80150413 31.80211829 0.0007419955416 - 584 8 200.201625 -18.73330062 -18.73358612 3.568746319e-05 31.0248311 31.01497647 0.002593590963 - 585 8 200.201625 -18.7425517 -18.74091997 0.0002039665984 30.79289625 30.81498501 0.003262876993 - 586 8 200.201625 -18.70353194 -18.69908999 0.0005552440076 30.90272712 30.93813246 0.005645391034 - 587 8 200.201625 -18.6888967 -18.68871417 2.281598897e-05 31.14375571 31.14369227 0.0008196915533 - 588 8 200.201625 -18.78203888 -18.7810821 0.0001195975609 30.73864686 30.73411684 0.00102066019 - 589 8 200.201625 -17.74092342 -17.74322493 0.0002876883382 35.16545751 35.14356721 0.006080501254 - 590 8 200.201625 -18.29792024 -18.29871267 9.905429696e-05 32.99362677 33.0019943 0.003114601085 - 591 8 200.201625 -18.15039804 -18.15325866 0.0003575775053 33.47240961 33.46490766 0.002586121419 - 592 8 200.201625 -18.60235963 -18.60290278 6.789417298e-05 31.4484556 31.46025977 0.002332353309 - 593 8 200.201625 -18.66036521 -18.66078818 5.287126426e-05 31.33375208 31.32865154 0.002184774363 - 594 8 200.201625 -18.70618619 -18.7053415 0.0001055866857 30.96874493 30.98694306 0.002832525314 - 595 8 200.201625 -18.74946255 -18.74623602 0.0004033160473 30.72084824 30.75310722 0.003909200153 - 596 8 200.201625 -18.1485456 -18.14838807 1.969072503e-05 33.64997356 33.66053127 0.003318628518 - 597 8 200.201625 -18.62327601 -18.62371537 5.492058019e-05 31.43411806 31.43454783 0.0004926216866 - 598 8 200.201625 -18.67717338 -18.67834085 0.0001459340405 31.29618603 31.28854353 0.002871064171 - 599 8 200.201625 -18.59563026 -18.59660671 0.0001220563004 31.64014355 31.63704651 0.00237009839 - 600 8 200.201625 -18.7646877 -18.76451397 2.171668538e-05 30.86641912 30.85598004 0.002066804652 - 601 8 200.201625 -18.21745071 -18.21818192 9.140093266e-05 33.08454405 33.08838733 0.004757475947 - 602 8 200.201625 -18.76675272 -18.7652206 0.0001915154906 30.69910047 30.71780143 0.003034944272 - 603 8 200.201625 -18.65111679 -18.65141935 3.781954039e-05 31.36599015 31.3616151 0.001828511466 - 604 8 200.201625 -18.6484537 -18.64954351 0.0001362258963 31.42211154 31.41628364 0.002774201169 - 605 8 200.201625 -18.5291562 -18.53017605 0.0001274807946 31.90981473 31.90844345 0.001789518258 - 606 8 200.201625 -18.76206756 -18.76206564 2.399342143e-07 30.88428157 30.8733052 0.002215583271 - 607 8 200.201625 -18.2262893 -18.22903582 0.0003433151887 33.1313274 33.12716182 0.002151932479 - 608 8 200.201625 -18.61069976 -18.61183888 0.0001423901992 31.59857016 31.59525028 0.00273068819 - 609 8 200.201625 -18.78584872 -18.78582688 2.73027149e-06 30.78364551 30.77042018 0.002348322872 - 610 8 200.201625 -18.33062046 -18.33189416 0.0001592123696 32.61448347 32.62120095 0.003970417287 - 611 8 200.201625 -18.7985247 -18.79850544 2.407469713e-06 30.73477793 30.71977199 0.002443988906 - 612 8 200.201625 -18.80750902 -18.80748435 3.083643373e-06 30.69937594 30.68323853 0.002446303298 - 613 8 200.201625 -18.70895998 -18.70876476 2.440269655e-05 31.07459355 31.07104568 0.001123511062 - 614 8 200.201625 -18.02138018 -18.02219921 0.0001023784267 33.92468169 33.91912841 0.004618449435 - 615 8 200.201625 -18.16807485 -18.17025857 0.0002729654768 33.33486899 33.33269249 0.003428602276 + 270 8 200.201625 -17.79471429 -17.80095971 0.000780676998 34.93477521 34.86621731 0.03190914063 + 271 8 200.201625 -18.68131023 -18.68039145 0.000114847841 31.08996178 31.10971303 0.003740494634 + 272 8 200.201625 -18.74685752 -18.74847294 0.0002019271788 30.88282142 30.87108939 0.003456478837 + 273 8 200.201625 -18.65917042 -18.66050137 0.0001663689648 31.37020992 31.34839688 0.009203504359 + 274 8 200.201625 -17.73748574 -17.72226746 0.001902285438 35.40937173 35.4991231 0.01420837172 + 275 8 200.201625 -18.610003 -18.61280191 0.0003498640165 31.47877009 31.47627702 0.002761248557 + 276 8 200.201625 -18.77766109 -18.77926611 0.0002006278251 30.77405825 30.75201265 0.004214606679 + 277 8 200.201625 -18.79982672 -18.80113601 0.0001636608338 30.743921 30.70416935 0.006517923228 + 278 8 200.201625 -18.58554414 -18.58622087 8.459156242e-05 31.52253348 31.5380751 0.004536988386 + 279 8 200.201625 -18.78245891 -18.78332932 0.0001088014683 30.69358104 30.68923945 0.002368530986 + 280 8 200.201625 -18.40542282 -18.40404938 0.0001716805235 32.51640923 32.52382115 0.008548277568 + 281 8 200.201625 -18.74365964 -18.74540916 0.0002186901769 30.94868239 30.92452189 0.006196138967 + 282 8 200.201625 -18.73341031 -18.73534983 0.0002424404561 31.00440841 30.97910612 0.007054536992 + 283 8 200.201625 -18.81192341 -18.8134127 0.0001861617079 30.70469488 30.65993833 0.005915631407 + 284 8 200.201625 -18.41561899 -18.41797991 0.0002951147155 32.38543522 32.38768122 0.003707460316 + 285 8 200.201625 -18.5317211 -18.53413003 0.0003011163041 31.8767818 31.87155042 0.005322793137 + 286 8 200.201625 -18.66871033 -18.66826987 5.505770729e-05 31.15085834 31.16861455 0.003446438448 + 287 8 200.201625 -18.60630673 -18.60668646 4.746582857e-05 31.63811981 31.62081008 0.01069507317 + 288 8 200.201625 -18.78703588 -18.78856529 0.0001911757436 30.74769271 30.72095906 0.004614612028 + 289 8 200.201625 -18.75601808 -18.75078927 0.00065360096 30.72887958 30.76438387 0.005059010188 + 290 8 200.201625 -17.7129675 -17.6965478 0.002052462316 35.51566886 35.60991003 0.01466783463 + 291 8 200.201625 -18.80600947 -18.80734294 0.0001666837627 30.6992936 30.66240229 0.005083869439 + 292 8 200.201625 -18.44027679 -18.44403239 0.0004694495274 32.20593729 32.21047876 0.003008115695 + 293 8 200.201625 -18.76046874 -18.75459744 0.0007339122908 30.70667609 30.74413719 0.005271205743 + 294 8 200.201625 -18.79472302 -18.79627044 0.0001934276006 30.74356896 30.70910318 0.005839215353 + 295 8 200.201625 -18.60047878 -18.60324612 0.0003459175386 31.52369649 31.52149145 0.002816055441 + 296 8 200.201625 -18.77639315 -18.77797969 0.000198317228 30.79719196 30.77105182 0.005169909106 + 297 8 200.201625 -17.9934094 -17.98503897 0.001046303772 34.31095944 34.36653327 0.01164142146 + 298 8 200.201625 -18.37173159 -18.37037378 0.000169726467 32.43823789 32.44728299 0.01375907849 + 299 8 200.201625 -17.92082402 -17.92840077 0.000947094287 34.42098575 34.39992976 0.01884648792 + 300 8 200.201625 -18.71139478 -18.70860148 0.000349162986 30.94162077 30.96851628 0.004753733931 + 301 8 200.201625 -18.61740104 -18.62007006 0.0003336280148 31.44098398 31.4396675 0.002580469146 + 302 8 200.201625 -18.79038124 -18.79181491 0.0001792088566 30.77171805 30.73621055 0.00650554252 + 303 8 200.201625 -17.48896212 -17.46686581 0.002762039359 36.45188656 36.57228469 0.01586700396 + 304 8 200.201625 -18.3155742 -18.31273123 0.0003553717886 32.91518503 32.93362227 0.008955186133 + 305 8 200.201625 -18.68575503 -18.68749049 0.0002169321122 31.22425654 31.20308311 0.007750116932 + 306 8 200.201625 -18.78061262 -18.78234842 0.0002169750351 30.7847707 30.75647741 0.005536338288 + 307 8 200.201625 -18.60943939 -18.61129142 0.0002315039113 31.55614966 31.54266348 0.007129815247 + 308 8 200.201625 -18.53119211 -18.52820447 0.0003734555139 31.73391903 31.75743244 0.01012165258 + 309 8 200.201625 -18.7738724 -18.77505826 0.0001482329912 30.7411302 30.73398918 0.002732781337 + 310 8 200.201625 -18.58067063 -18.57500616 0.0007080588715 31.50538645 31.53640779 0.0106653697 + 311 8 200.201625 -18.55145765 -18.55015461 0.0001628799182 31.65380474 31.67509141 0.007981447138 + 312 8 200.201625 -18.37653333 -18.37420108 0.0002915313536 32.65950337 32.67186311 0.008985768418 + 313 8 200.201625 -18.71583881 -18.7179035 0.0002580856638 31.03272264 31.01949294 0.00420763152 + 314 8 200.201625 -18.58381547 -18.58658856 0.0003466368434 31.60629121 31.60336662 0.003039979339 + 315 8 200.201625 -18.77610861 -18.77718203 0.0001341777735 30.72282421 30.71814784 0.00242551007 + 316 8 200.201625 -18.7579646 -18.75225185 0.0007140940467 30.71865624 30.75561682 0.005165023518 + 317 8 200.201625 -18.77335693 -18.77487112 0.0001892731906 30.77404431 30.75754523 0.003733439372 + 318 8 200.201625 -18.7240581 -18.71489311 0.001145623692 30.85621668 30.90256808 0.008301575133 + 319 8 200.201625 -18.70631787 -18.70510716 0.0001513392728 30.97998669 30.99982205 0.003063329279 + 320 8 200.201625 -18.8118367 -18.81319946 0.000170345152 30.70731407 30.662448 0.006095532199 + 321 8 200.201625 -18.718788 -18.72005006 0.00015775701 31.12952988 31.09704221 0.01002244723 + 322 8 200.201625 -18.79162102 -18.79330401 0.0002103743358 30.69661757 30.67688332 0.003966582586 + 323 8 200.201625 -18.52725227 -18.52778204 6.622159441e-05 31.96417252 31.95690629 0.009161930589 + 324 8 200.201625 -18.6688939 -18.67017106 0.0001596455592 31.33112272 31.30774889 0.009375926019 + 325 8 200.201625 -18.3153962 -18.31454982 0.0001057973448 32.68571784 32.68887063 0.01515603374 + 326 8 200.201625 -18.25492647 -18.25209125 0.0003544028017 33.16939425 33.19261114 0.008783522234 + 327 8 200.201625 -18.2641346 -18.26131527 0.0003524158559 33.13205667 33.15470979 0.008909186979 + 328 8 200.201625 -18.24007523 -18.23576264 0.0005390732084 33.25275952 33.28122576 0.01027392402 + 329 8 200.201625 -18.57665965 -18.57834149 0.0002102297531 31.57566569 31.58679659 0.00307899856 + 330 8 200.201625 -18.0882226 -18.08078438 0.0009297769784 33.91362394 33.96153029 0.01194284712 + 331 8 200.201625 -18.15965004 -18.1541524 0.0006872052861 33.59878186 33.63615606 0.01079209289 + 332 8 200.201625 -18.80661963 -18.80812943 0.00018872475 30.70053525 30.66226658 0.005174625061 + 333 8 200.201625 -18.46033085 -18.45862654 0.0002130389111 32.05073555 32.06781818 0.01112867631 + 334 8 200.201625 -18.73243289 -18.7335534 0.0001400632911 31.06929635 31.03524619 0.009802324909 + 335 8 200.201625 -18.75269416 -18.7539424 0.0001560298114 30.83061704 30.82626173 0.002471743379 + 336 8 200.201625 -18.53046841 -18.53130782 0.0001049263894 31.9374137 31.93006002 0.008521753487 + 337 8 200.201625 -18.74204457 -18.7439547 0.0002387664447 30.9524984 30.92891554 0.00607764811 + 338 8 200.201625 -18.7665218 -18.76303401 0.00043597323 30.69294511 30.72149267 0.003611657898 + 339 8 200.201625 -18.43371728 -18.4360942 0.0002971144529 32.30744058 32.30814542 0.003830893703 + 340 8 200.201625 -18.78218402 -18.78367204 0.000186002733 30.77701412 30.74912507 0.005222866972 + 341 8 200.201625 -18.79078245 -18.79244275 0.0002075369642 30.73755355 30.70862765 0.004923333276 + 342 8 200.201625 -18.29590831 -18.29577447 1.67305315e-05 32.95114108 32.96461268 0.005739068568 + 343 8 200.201625 -18.73699201 -18.73895195 0.0002449923934 30.98694254 30.96153909 0.006931951848 + 344 8 200.201625 -18.69166894 -18.6904893 0.0001474545002 31.04226381 31.06287081 0.003759996309 + 345 8 200.201625 -18.33823458 -18.34245514 0.0005275700442 32.67607529 32.68013891 0.003702143568 + 346 8 200.201625 -18.81117324 -18.81259133 0.0001772608136 30.70204505 30.65860384 0.005525059788 + 347 8 200.201625 -18.7815753 -18.78237822 0.0001003648013 30.69309041 30.6903958 0.002166806307 + 348 8 200.201625 -18.63535415 -18.63785271 0.0003123197606 31.39303077 31.38434601 0.004271968099 + 349 8 200.201625 -17.97637127 -17.96935603 0.0008769052212 34.36710822 34.41867543 0.009993624349 + 350 8 200.201625 -18.21251746 -18.21701939 0.000562741807 33.22500876 33.23095042 0.00491100548 + 351 8 200.201625 -18.79785536 -18.79944176 0.000198299474 30.70066385 30.6722835 0.004605598768 + 352 8 200.201625 -17.79089161 -17.79759717 0.0008381951381 34.9520544 34.88650965 0.0310566358 + 353 8 200.201625 -18.75483535 -18.75020027 0.0005793852661 30.73868171 30.77170688 0.004735523657 + 354 8 200.201625 -18.75607891 -18.74299885 0.001635007902 30.70094199 30.75814585 0.01075675063 + 355 8 200.201625 -18.66878394 -18.66399993 0.000598000781 31.11767344 31.15107427 0.007531767784 + 356 8 200.201625 -18.81232585 -18.81376554 0.0001799615728 30.70368047 30.65881666 0.005851387113 + 357 8 200.201625 -18.70149612 -18.69316334 0.001041597133 30.95879782 31.00233788 0.008711737179 + 358 8 200.201625 -17.63061453 -17.6399728 0.001169784292 35.63120775 35.54302363 0.03808822646 + 359 8 200.201625 -18.79173678 -18.79301852 0.0001602172095 30.79878991 30.75699261 0.007987913752 + 360 8 200.201625 -17.84057153 -17.82732118 0.001656293372 34.97623266 35.05515663 0.01399253301 + 361 8 200.201625 -18.80542506 -18.80699389 0.0001961033099 30.70167647 30.66435337 0.005131076861 + 362 8 200.201625 -18.47343535 -18.47479948 0.0001705167192 32.0133727 32.02656356 0.007283855081 + 363 8 200.201625 -18.7732418 -18.77478411 0.0001927887946 30.7644885 30.75076917 0.003471996558 + 364 8 200.201625 -18.75928718 -18.76082939 0.0001927760671 30.92073722 30.8870055 0.008103710053 + 365 8 200.201625 -18.67567587 -18.67696621 0.0001612925954 31.14801441 31.15491253 0.002345835109 + 366 8 200.201625 -18.4935243 -18.49616665 0.0003302935027 32.02977573 32.02831481 0.00378656047 + 367 8 200.201625 -18.68344891 -18.68542851 0.0002474494654 31.21676892 31.19821303 0.006653399638 + 368 8 200.201625 -18.72163134 -18.72335907 0.0002159658654 30.97466153 30.97010729 0.002607037059 + 369 8 200.201625 -18.76323002 -18.76448698 0.0001571198205 30.78394157 30.77889664 0.002529555983 + 370 8 200.201625 -18.71012131 -18.71230841 0.0002733879819 31.06476515 31.05039833 0.004869824632 + 371 8 200.201625 -18.41172981 -18.41091728 0.0001015658004 32.47908047 32.48491841 0.008168921671 + 372 8 200.201625 -18.75556452 -18.75682973 0.0001581517656 30.81782329 30.81325815 0.00248863635 + 373 8 200.201625 -17.93912399 -17.94657606 0.0009315085415 34.35344312 34.34024531 0.01646963812 + 374 8 200.201625 -18.69945954 -18.70156293 0.0002629237992 31.1116357 31.09822538 0.004614270075 + 375 8 200.201625 -18.54013568 -18.54065233 6.458110042e-05 31.91139376 31.90258588 0.009474477106 + 376 8 200.201625 -17.77248322 -17.75809166 0.001798945265 35.26127126 35.34678274 0.01399353077 + 377 8 200.201625 -18.4671877 -18.46796327 9.694573386e-05 32.21104587 32.20974735 0.007630723201 + 378 8 200.201625 -18.54624121 -18.54770762 0.0001833006751 31.84733515 31.83919545 0.007501764393 + 379 8 200.201625 -18.68141275 -18.68245573 0.0001303722297 31.29006417 31.26362036 0.01001716207 + 380 8 200.201625 -18.70036849 -18.70232185 0.0002441703452 31.13450217 31.11596503 0.006362575465 + 381 8 200.201625 -18.69410751 -18.6952961 0.0001485732478 31.06933397 31.07498893 0.002209125013 + 382 8 200.201625 -18.70308761 -18.70410237 0.0001268445825 31.19434226 31.16503451 0.009889065329 + 383 8 200.201625 -17.63871818 -17.64876551 0.001255916562 35.61713513 35.57471684 0.02762663857 + 384 8 200.201625 -18.26670494 -18.26877384 0.0002586128106 32.90908795 32.90861979 0.0138163847 + 385 8 200.201625 -18.43874814 -18.44239522 0.000455884933 32.21297213 32.21770238 0.003039790976 + 386 8 200.201625 -18.49389316 -18.49310999 9.789569048e-05 32.13893476 32.13635013 0.01014938813 + 387 8 200.201625 -17.72410328 -17.73330976 0.001150810455 35.25843308 35.2240878 0.02450582442 + 388 8 200.201625 -18.72050077 -18.72240731 0.0002383172925 31.04139822 31.02175449 0.006048600819 + 389 8 200.201625 -18.43155531 -18.43545377 0.000487307197 32.24821155 32.25222723 0.003033435763 + 390 8 200.201625 -18.14281279 -18.13656392 0.0007811090836 33.67831948 33.71950341 0.01149203152 + 391 8 200.201625 -18.25982877 -18.25564709 0.0005227096876 33.16971409 33.19650807 0.01030057878 + 392 8 200.201625 -17.82964986 -17.83556042 0.000738820405 34.78677693 34.72589843 0.02963312387 + 393 8 200.201625 -18.76830721 -18.76968583 0.0001723280754 30.88307742 30.84783219 0.007885019703 + 394 8 200.201625 -18.79492554 -18.79665676 0.0002164029639 30.69882134 30.67419428 0.004350752995 + 395 8 200.201625 -18.3162107 -18.31590836 3.779199493e-05 32.87189939 32.88449413 0.006286265725 + 396 8 200.201625 -18.77263551 -18.77376553 0.0001412531154 30.73583245 30.73213531 0.002326590291 + 397 8 200.201625 -18.52422998 -18.52700698 0.0003471254342 31.89876456 31.89467197 0.004547120348 + 398 8 200.201625 -18.80250837 -18.80405955 0.0001938975921 30.71564602 30.67859201 0.005497502375 + 399 8 200.201625 -18.62780659 -18.63022467 0.0003022596469 31.39809454 31.39604338 0.002667132395 + 400 8 200.201625 -18.56594918 -18.56593522 1.744925961e-06 31.81703373 31.80522202 0.01052190793 + 401 8 200.201625 -18.7591433 -18.7540651 0.000634774763 30.7156744 30.75059105 0.004832465756 + 402 8 200.201625 -18.6059663 -18.60657675 7.630646545e-05 31.435896 31.45079872 0.003798639128 + 403 8 200.201625 -18.79374507 -18.79516598 0.0001776134432 30.69745331 30.67537097 0.00414341293 + 404 8 200.201625 -18.31979582 -18.31625635 0.0004424332332 32.9098015 32.92969527 0.009747955686 + 405 8 200.201625 -18.6216126 -18.62218809 7.193595379e-05 31.56918611 31.54975296 0.01070035406 + 406 8 200.201625 -17.7341393 -17.74190222 0.0009703646735 35.19405799 35.12280232 0.03287761129 + 407 8 200.201625 -18.57533728 -18.5778669 0.0003162029499 31.68206429 31.67345633 0.005419248848 + 408 8 200.201625 -18.75651884 -18.75505313 0.0001832134868 30.75527156 30.77433295 0.00307125395 + 409 8 200.201625 -18.33916272 -18.33870261 5.751435176e-05 32.77407605 32.78524675 0.006334781919 + 410 8 200.201625 -18.74511398 -18.74145732 0.0004570821227 30.78725706 30.81679883 0.004463035204 + 411 8 200.201625 -18.66736262 -18.66922438 0.0002327197451 31.31160545 31.29091084 0.008026213661 + 412 8 200.201625 -18.79189574 -18.79326129 0.0001706940494 30.78694432 30.74660231 0.007435931618 + 413 8 200.201625 -18.18749088 -18.18331241 0.0005223092516 33.46629573 33.49774409 0.009607466502 + 414 8 200.201625 -18.41997189 -18.42218258 0.0002763361293 32.37564029 32.37742266 0.004453949704 + 415 8 200.201625 -17.62980316 -17.6117973 0.002250732577 35.8615335 35.96382909 0.01460047809 + 416 8 200.201625 -18.7607385 -18.76227085 0.0001915435576 30.90051335 30.86930477 0.007398351398 + 417 8 200.201625 -18.72949008 -18.7265579 0.00036652253 30.86249557 30.8891889 0.004294310975 + 418 8 200.201625 -18.76840718 -18.7685133 1.326511328e-05 30.73006416 30.73653279 0.002241901176 + 419 8 200.201625 -18.37458414 -18.37588222 0.0001622603887 32.43931592 32.44792064 0.01083456166 + 420 8 200.201625 -18.7401007 -18.74186806 0.0002209194773 30.97094887 30.94582142 0.006586810012 + 421 8 200.201625 -18.6165457 -18.60947674 0.0008836197355 31.34126322 31.37718999 0.01056210197 + 422 8 200.201625 -18.37990618 -18.37862569 0.0001600611941 32.62603081 32.63570634 0.008162979412 + 423 8 200.201625 -18.72740333 -18.72939625 0.0002491152871 30.95668304 30.94902395 0.002973044263 + 424 8 200.201625 -18.77052948 -18.77139949 0.0001087517462 30.74349158 30.74113259 0.002169182321 + 425 8 200.201625 -18.71500917 -18.71713735 0.0002660219085 31.04285916 31.02825046 0.004829792897 + 426 8 200.201625 -18.65197812 -18.65442505 0.0003058668014 31.33556549 31.32262916 0.005455984334 + 427 8 200.201625 -18.18884382 -18.18875211 1.146420745e-05 33.23590461 33.22208863 0.01915299609 + 428 8 200.201625 -18.7859779 -18.78745411 0.0001845257215 30.7162881 30.69908838 0.003752608953 + 429 8 200.201625 -18.55841848 -18.55912984 8.891943717e-05 31.8262533 31.81551763 0.009369820189 + 430 8 200.201625 -18.76160929 -18.76334394 0.0002168309862 30.86598936 30.84069904 0.005893006397 + 431 8 200.201625 -18.71535991 -18.71479286 7.088135382e-05 30.94722642 30.96317402 0.002869604383 + 432 8 200.201625 -17.92901857 -17.93603642 0.0008772316901 34.4116616 34.40578313 0.01452408145 + 433 8 200.201625 -18.6275475 -18.6206866 0.0008576128434 31.29271573 31.3290308 0.01013000848 + 434 8 200.201625 -17.92549592 -17.93081234 0.0006645527181 34.37873196 34.33552317 0.02441224861 + 435 8 200.201625 -17.46706373 -17.44432291 0.00284260192 36.54280676 36.6652175 0.0164162792 + 436 8 200.201625 -18.79464903 -18.79630926 0.0002075292859 30.70938385 30.68254484 0.004514450549 + 437 8 200.201625 -17.92014957 -17.92317595 0.0003782975488 34.39699762 34.34133084 0.02817278658 + 438 8 200.201625 -18.66305746 -18.66436098 0.0001629401385 31.35537696 31.33285431 0.009313392969 + 439 8 200.201625 -17.60094497 -17.61169923 0.001344283028 35.7607078 35.68593966 0.0345619983 + 440 8 200.201625 -18.8122042 -18.81370198 0.0001872221 30.70320572 30.65843981 0.005798228301 + 441 8 200.201625 -18.75601396 -18.73813685 0.002234638769 30.69324927 30.75983264 0.01379047315 + 442 8 200.201625 -18.37956385 -18.38322679 0.0004578672313 32.44481636 32.45126966 0.0064770535 + 443 8 200.201625 -18.8043035 -18.80577552 0.0001840019821 30.71500204 30.67625814 0.005691394082 + 444 8 200.201625 -18.47663999 -18.47475705 0.0002353670839 31.97754427 31.9959509 0.0108857806 + 445 8 200.201625 -18.70843731 -18.71052377 0.0002608079142 31.05146217 31.04241522 0.003563150657 + 446 8 200.201625 -17.33743476 -17.35153546 0.001762588095 36.85821439 36.72274189 0.05282705978 + 447 8 200.201625 -17.73093438 -17.71632772 0.001825832151 35.42963712 35.51660537 0.01332474567 + 448 8 200.201625 -18.69472436 -18.69683378 0.0002636769214 31.12186079 31.11155255 0.004145182528 + 449 8 200.201625 -18.4195026 -18.42340297 0.0004875461095 32.30315962 32.30718188 0.003117283834 + 450 8 200.201625 -18.61257812 -18.61323076 8.157937697e-05 31.59962618 31.58190786 0.01024798167 + 451 8 200.201625 -18.7146522 -18.71558931 0.0001171393098 31.14740436 31.11625616 0.009953718426 + 452 8 200.201625 -18.75266251 -18.74566427 0.0008747800952 30.73474811 30.77627348 0.006401082507 + 453 8 200.201625 -17.58985534 -17.57042347 0.002428983584 36.0307165 36.13867277 0.01496490237 + 454 8 200.201625 -18.66672124 -18.66823293 0.0001889609957 31.19175762 31.19775228 0.002291289194 + 455 8 200.201625 -18.81218421 -18.81366876 0.0001855690581 30.7002754 30.65598116 0.005419927786 + 456 8 200.201625 -18.75038476 -18.73739316 0.00162394957 30.72660401 30.78324651 0.01078395972 + 457 8 200.201625 -18.47684189 -18.47688547 5.447154671e-06 32.19000834 32.18833376 0.008850608822 + 458 8 200.201625 -18.31453625 -18.31133234 0.0004004883805 32.92820944 32.94791811 0.009508568601 + 459 8 200.201625 -18.69127396 -18.69356093 0.0002858713014 31.15382181 31.13966747 0.005238570167 + 460 8 200.201625 -18.10330177 -18.09696924 0.0007915664263 33.84032585 33.88370274 0.0110604714 + 461 8 200.201625 -18.14670206 -18.14205241 0.0005812066738 33.640002 33.67527792 0.009645325441 + 462 8 200.201625 -18.66094305 -18.66331038 0.0002959156522 31.25661579 31.25161481 0.003053639042 + 463 8 200.201625 -18.77142257 -18.77240477 0.0001227756179 30.74388016 30.7398245 0.002368758854 + 464 8 200.201625 -18.75292606 -18.75472104 0.0002243723519 30.86097273 30.84696879 0.003733190967 + 465 8 200.201625 -18.77142279 -18.77330066 0.0002347334933 30.79109751 30.77192711 0.004100544464 + 466 8 200.201625 -18.52350379 -18.52332792 2.19832972e-05 31.9999607 31.99320205 0.01006805137 + 467 8 200.201625 -18.75768308 -18.75823395 6.885881086e-05 30.7895604 30.79218216 0.001903712148 + 468 8 200.201625 -18.59048005 -18.59256889 0.0002611050883 31.63151852 31.62072561 0.006714413361 + 469 8 200.201625 -18.13433913 -18.12807892 0.00078252662 33.71207708 33.75360766 0.01132812893 + 470 8 200.201625 -18.78732566 -18.7890744 0.0002185920179 30.76156915 30.73091038 0.005581736808 + 471 8 200.201625 -17.99763393 -17.99072331 0.0008638275152 34.27749408 34.32753031 0.01006321122 + 472 8 200.201625 -18.40459662 -18.40559989 0.0001254086068 32.30583538 32.31644775 0.01035101913 + 473 8 200.201625 -18.77122943 -18.77092381 3.82029964e-05 30.70961707 30.71933479 0.00250636016 + 474 8 200.201625 -18.59498678 -18.59697853 0.0002489685259 31.60919706 31.59859157 0.006550767095 + 475 8 200.201625 -18.61078851 -18.61112908 4.257109316e-05 31.61816518 31.60040455 0.01068458903 + 476 8 200.201625 -18.78191458 -18.78348666 0.0001965101103 30.78896034 30.75864715 0.005937050399 + 477 8 200.201625 -18.69812486 -18.69215046 0.0007468001298 30.98251177 31.01998569 0.007457724127 + 478 8 200.201625 -18.599118 -18.60188327 0.0003456587224 31.52250617 31.52162549 0.002549132818 + 479 8 200.201625 -18.63138484 -18.63412583 0.0003426236207 31.39076608 31.38613995 0.003125812397 + 480 8 200.201625 -18.69103538 -18.69193839 0.0001128762718 31.0737519 31.08264053 0.002455227804 + 481 8 200.201625 -18.76695437 -18.7673997 5.566666845e-05 30.74328864 30.74699922 0.001996395309 + 482 8 200.201625 -18.50905827 -18.51116877 0.0002638126977 31.98343616 31.97965362 0.005466949785 + 483 8 200.201625 -18.79810412 -18.79963279 0.000191083668 30.74041066 30.70287664 0.006204017247 + 484 8 200.201625 -18.77292305 -18.77306827 1.815236364e-05 30.70756394 30.71441656 0.002262941586 + 485 8 200.201625 -18.67203457 -18.67290321 0.0001085799566 31.34225045 31.31621145 0.01051009694 + 486 8 200.201625 -18.34308797 -18.34089468 0.0002741615033 32.79331592 32.80806727 0.008551099876 + 487 8 200.201625 -18.69373615 -18.69579446 0.0002572881539 31.09357725 31.09139 0.002389337596 + 488 8 200.201625 -18.70086005 -18.69940455 0.0001819379124 30.99812787 31.0199515 0.003895686692 + 489 8 200.201625 -18.76087218 -18.75849803 0.0002967689242 30.72895691 30.75196603 0.003293332463 + 490 8 200.201625 -18.77009294 -18.76880081 0.0001615167654 30.69975709 30.7164453 0.002967818624 + 491 8 200.201625 -18.74560983 -18.74710089 0.0001863821948 30.99027387 30.95694666 0.008776425711 + 492 8 200.201625 -18.04302672 -18.04622779 0.0004001339143 33.87206047 33.84238403 0.02162830536 + 493 8 200.201625 -18.60636104 -18.59824479 0.001014531541 31.38427404 31.42118793 0.01146043101 + 494 8 200.201625 -18.62046003 -18.61162092 0.00110488824 31.31891877 31.35803781 0.01150511298 + 495 8 200.201625 -17.92795138 -17.93512657 0.0008968991993 34.38610205 34.36216856 0.01965247173 + 496 8 200.201625 -18.79929172 -18.80088715 0.0001994285669 30.74132287 30.7021325 0.006448771829 + 497 8 200.201625 -18.74347104 -18.74494871 0.0001847084603 30.87906946 30.87294665 0.002740716682 + 498 8 200.201625 -18.14428427 -18.14948465 0.0006500475749 33.50705084 33.51124268 0.006825642084 + 499 8 200.201625 -18.08368318 -18.07909181 0.0005739211267 33.89731755 33.93544574 0.008684340181 + 500 8 200.201625 -18.471931 -18.47261644 8.568020338e-05 32.01337928 32.02783639 0.008318570692 + 501 8 200.201625 -18.74485569 -18.74665822 0.0002253166983 30.89904069 30.88500626 0.003723689747 + 502 8 200.201625 -18.66896964 -18.67136397 0.0002992907823 31.23428064 31.22549918 0.003772740583 + 503 8 200.201625 -17.39967145 -17.41289033 0.001652359787 36.60474426 36.50971105 0.04191464099 + 504 8 200.201625 -17.773513 -17.78141256 0.0009874448946 35.03024608 34.97286649 0.02867125702 + 505 8 200.201625 -18.74038578 -18.74217395 0.0002235208383 30.89607722 30.88860356 0.002895279251 + 506 8 200.201625 -18.76985102 -18.76987679 3.220901797e-06 30.7197082 30.72750335 0.002347990519 + 507 8 200.201625 -18.42069582 -18.42438577 0.0004612434876 32.28649509 32.29186889 0.003190897819 + 508 8 200.201625 -18.5693582 -18.5710242 0.0002082499707 31.74324687 31.73288257 0.007621155398 + 509 8 200.201625 -18.80735701 -18.83346821 0.003263900515 30.72627169 30.41547528 0.03914558429 + 510 8 200.201625 -18.66084669 -18.66312623 0.0002849419703 31.29349745 31.28094749 0.005462237679 + 511 8 200.201625 -18.73335982 -18.73537963 0.0002524760105 30.95817186 30.94272399 0.004329086839 + 512 8 200.201625 -18.44399739 -18.44703354 0.0003795183773 32.23664049 32.2377014 0.003116314614 + 513 8 200.201625 -18.78095782 -18.78257673 0.0002023639122 30.78934574 30.75973747 0.005659066535 + 514 8 200.201625 -18.61718692 -18.61757155 4.807849606e-05 31.58871968 31.57012038 0.01065923192 + 515 8 200.201625 -17.83808367 -17.8248249 0.001657345625 34.98638552 35.06541425 0.01396432425 + 516 8 200.201625 -18.78128193 -18.78290949 0.0002034451897 30.727388 30.71300403 0.003497203438 + 517 8 200.201625 -18.68106781 -18.68225296 0.0001481439877 31.12150107 31.12926123 0.002396604217 + 518 8 200.201625 -18.47061532 -18.46229665 0.001039833706 31.98599501 32.00833127 0.0157607848 + 519 8 200.201625 -18.25620417 -18.2553917 0.000101558963 33.13261405 33.15041853 0.006489034332 + 520 8 200.201625 -18.73174039 -18.73163332 1.338407409e-05 30.88094241 30.8935044 0.002692377088 + 521 8 200.201625 -18.80652014 -18.80788792 0.0001709723192 30.71249961 30.67197783 0.005737163451 + 522 8 200.201625 -18.72454093 -18.72603215 0.0001864022756 31.08055451 31.05060159 0.008910289519 + 523 8 200.201625 -18.79139588 -18.79275448 0.0001698244253 30.79216363 30.75134868 0.007607321956 + 524 8 200.201625 -18.52999468 -18.53031454 3.998278749e-05 31.96031995 31.95264196 0.009601321995 + 525 8 200.201625 -18.6600261 -18.66074621 9.001389119e-05 31.39071003 31.36687035 0.01031013377 + 526 8 200.201625 -18.5267411 -18.52078574 0.0007444205445 31.74249496 31.76963682 0.01258255584 + 527 8 200.201625 -18.66072999 -18.66222276 0.0001865957785 31.34657051 31.3266515 0.008328720609 + 528 8 200.201625 -17.94290756 -17.94740908 0.0005626905886 34.30351647 34.26095217 0.02440924337 + 529 8 200.201625 -18.74746088 -18.7476613 2.505287362e-05 30.82325696 30.83084335 0.002342453819 + 530 8 200.201625 -17.74220669 -17.72800147 0.00177565262 35.38159423 35.46700802 0.01322505972 + 531 8 200.201625 -18.4839883 -18.48743544 0.0004308927632 32.02540415 32.02832722 0.002697276266 + 532 8 200.201625 -18.73063211 -18.73260237 0.0002462827616 30.99344311 30.97323669 0.005836961512 + 533 8 200.201625 -18.41707314 -18.42087555 0.0004753011024 32.32458933 32.3279602 0.003118070662 + 534 8 200.201625 -18.77040554 -18.76983836 7.089769111e-05 30.71114134 30.72213262 0.002610135406 + 535 8 200.201625 -17.89007277 -17.89784223 0.000971182415 34.55611617 34.53563681 0.0190665128 + 536 8 200.201625 -18.67919605 -18.68139514 0.000274886562 31.15809505 31.15627195 0.002355585129 + 537 8 200.201625 -18.79908423 -18.80064764 0.000195426214 30.69766252 30.66856199 0.004651495555 + 538 8 200.201625 -18.75199676 -18.74504884 0.000868490016 30.73813036 30.77938269 0.00636527701 + 539 8 200.201625 -18.65915221 -18.66005422 0.0001127513263 31.39646377 31.37212149 0.01046128326 + 540 8 200.201625 -18.77166075 -18.77340211 0.0002176705665 30.83353221 30.80416434 0.006140702269 + 541 8 200.201625 -18.54987797 -18.55295657 0.0003848250874 31.75016159 31.74906423 0.002831850085 + 542 8 200.201625 -18.4068714 -18.41070213 0.000478840701 32.33881788 32.34452344 0.004282650246 + 543 8 200.201625 -17.89938519 -17.88856291 0.001352784787 34.71719456 34.78534974 0.01268157122 + 544 8 200.201625 -18.59463214 -18.59477836 1.827794403e-05 31.68885639 31.67341166 0.0105809482 + 545 8 200.201625 -18.01829713 -18.02137446 0.0003846660424 33.97805332 33.94393986 0.02273870973 + 546 8 200.201625 -18.72980992 -18.7307373 0.0001159226746 30.90821248 30.91299611 0.002099471352 + 547 8 200.201625 -18.09460372 -18.09027425 0.0005411833682 33.85168214 33.88885464 0.008766027995 + 548 8 200.201625 -18.79197214 -18.79335343 0.0001726616563 30.69498359 30.67599676 0.003890401557 + 549 8 200.201625 -18.63076804 -18.63120248 5.430517749e-05 31.3242673 31.33966545 0.003505924453 + 550 8 200.201625 -18.67631279 -18.6784368 0.0002655012157 31.18397755 31.17929812 0.002788526859 + 551 8 200.201625 -18.76039271 -18.75114728 0.001155678698 30.69164737 30.73982493 0.008022071685 + 552 8 200.201625 -18.70445468 -18.70583195 0.000172158966 31.17184634 31.14421208 0.00915070413 + 553 8 200.201625 -18.75549505 -18.75681641 0.0001651697907 30.95853173 30.921787 0.009114229945 + 554 8 200.201625 -18.80538489 -18.80684013 0.0001819049675 30.72022126 30.67910581 0.006161047463 + 555 8 200.201625 -18.48228753 -18.4840621 0.000221821306 32.11209308 32.10984834 0.005846740497 + 556 8 200.201625 -18.633529 -18.63592691 0.0002997389214 31.41461999 31.4037294 0.005161344368 + 557 8 200.201625 -18.76287943 -18.76452336 0.0002054914852 30.90486943 30.87041301 0.008055620783 + 558 8 200.201625 -18.62619092 -18.62526181 0.0001161383903 31.33011586 31.35115512 0.005337267745 + 559 8 200.201625 -18.72114707 -18.72123383 1.084470276e-05 30.93529311 30.9458618 0.002581982398 + 560 8 200.201625 -18.76488234 -18.76046279 0.0005524437827 30.69317323 30.72575808 0.00415836587 + 561 8 200.201625 -18.73126496 -18.732629 0.0001705047165 31.04778337 31.01773725 0.00864731845 + 562 8 200.201625 -18.37843804 -18.37603134 0.0003008377796 32.64989951 32.66208798 0.008899499197 + 563 8 200.201625 -18.77180885 -18.7731619 0.0001691315865 30.88262952 30.84420089 0.008569507679 + 564 8 200.201625 -18.53731631 -18.53216409 0.0006440271314 31.69792775 31.72504262 0.01170799149 + 565 8 200.201625 -18.73365379 -18.73539263 0.0002173552794 31.01365498 30.98676475 0.007531679579 + 566 8 200.201625 -18.69061038 -18.69280383 0.000274181481 31.15322222 31.14008455 0.004990556409 + 567 8 200.201625 -18.7895126 -18.79104996 0.0001921703086 30.780051 30.74333236 0.006708396431 + 568 8 200.201625 -18.06806429 -18.07161118 0.000443361651 33.76578617 33.74134139 0.02021411093 + 569 8 200.201625 -18.40239739 -18.40144347 0.000119239655 32.52374104 32.53072022 0.008266423376 + 570 8 200.201625 -18.32293068 -18.32645301 0.0004402909013 32.76118571 32.7663243 0.003858785479 + 571 8 200.201625 -18.75394514 -18.75267663 0.0001585640336 30.77003159 30.78777797 0.003003178447 + 572 8 200.201625 -18.72292634 -18.72489852 0.0002465220603 31.04369731 31.02098102 0.006768444567 + 573 8 200.201625 -18.75763136 -18.75950863 0.0002346589678 30.84667761 30.83016668 0.003860424962 + 574 8 200.201625 -18.47854526 -18.47940182 0.0001070702527 31.98669421 32.00108484 0.007810202147 + 575 8 200.201625 -18.03064827 -18.02259285 0.001006927609 34.15732894 34.21050276 0.01198852982 + 576 8 200.201625 -18.68737002 -18.68871226 0.0001677798915 31.09771958 31.10351269 0.002221974818 + 577 8 200.201625 -18.66738196 -18.6687865 0.0001755675897 31.32694406 31.30501687 0.008839103977 + 578 8 200.201625 -18.75512724 -18.75659384 0.0001833246329 30.82784431 30.82069275 0.002819562233 + 579 8 200.201625 -18.59939766 -18.59995825 7.007315179e-05 31.65652678 31.64059464 0.01013176319 + 580 8 200.201625 -18.76097229 -18.76113973 2.092966221e-05 30.76098975 30.76839872 0.002314996649 + 581 8 200.201625 -18.80083418 -18.80217784 0.0001679580612 30.75748617 30.71424315 0.007423263788 + 582 8 200.201625 -18.19674162 -18.20186302 0.0006401748287 33.27613327 33.2798813 0.006095714957 + 583 8 200.201625 -18.53790466 -18.54092515 0.0003775617865 31.80249433 31.80211829 0.002774036016 + 584 8 200.201625 -18.73218899 -18.73358612 0.0001746415935 31.04559798 31.01497647 0.008747458226 + 585 8 200.201625 -18.74526571 -18.74091997 0.0005432180933 30.78278613 30.81498501 0.0045222606 + 586 8 200.201625 -18.71567197 -18.69908999 0.002072747402 30.87789964 30.93813246 0.01330060358 + 587 8 200.201625 -18.68651643 -18.68871417 0.0002747176294 31.15213653 31.14369227 0.003748143915 + 588 8 200.201625 -18.77936782 -18.7810821 0.0002142848616 30.75320158 30.73411684 0.003954930341 + 589 8 200.201625 -17.73421213 -17.74322493 0.001126599577 35.19959959 35.14356721 0.02838531428 + 590 8 200.201625 -18.30208345 -18.29871267 0.0004213475472 32.98104327 33.0019943 0.009537415669 + 591 8 200.201625 -18.14755007 -18.15325866 0.0007135732396 33.465789 33.46490766 0.0100589896 + 592 8 200.201625 -18.60255027 -18.60290278 4.406390007e-05 31.44337214 31.46025977 0.004636125479 + 593 8 200.201625 -18.65907331 -18.66078818 0.0002143592113 31.347949 31.32865154 0.008058268227 + 594 8 200.201625 -18.70767438 -18.7053415 0.0002916098396 30.96144355 30.98694306 0.004134173689 + 595 8 200.201625 -18.7573594 -18.74623602 0.001390422919 30.7003204 30.75310722 0.009340512369 + 596 8 200.201625 -18.15411912 -18.14838807 0.0007163809726 33.62241274 33.66053127 0.01081428714 + 597 8 200.201625 -18.62105475 -18.62371537 0.0003325771834 31.43917497 31.43454783 0.003051368108 + 598 8 200.201625 -18.67733441 -18.67834085 0.0001258050709 31.31517246 31.28854353 0.01036523932 + 599 8 200.201625 -18.59540597 -18.59660671 0.0001500927663 31.65153354 31.63704651 0.009026244474 + 600 8 200.201625 -18.76283552 -18.76451397 0.0002098061176 30.88718469 30.85598004 0.007087710554 + 601 8 200.201625 -18.21957775 -18.21818192 0.0001744788718 33.09956841 33.08838733 0.01915231803 + 602 8 200.201625 -18.76810765 -18.7652206 0.0003608806867 30.69253624 30.71780143 0.003421138879 + 603 8 200.201625 -18.64958956 -18.65141935 0.000228724283 31.37860498 31.3616151 0.007300751952 + 604 8 200.201625 -18.6486926 -18.64954351 0.0001063632298 31.43869198 31.41628364 0.01025643538 + 605 8 200.201625 -18.5282391 -18.53017605 0.0002421182602 31.91485738 31.90844345 0.006721242226 + 606 8 200.201625 -18.76041096 -18.76206564 0.0002068351074 30.90568149 30.8733052 0.007526803621 + 607 8 200.201625 -18.22395671 -18.22903582 0.0006348883708 33.12659565 33.12716182 0.00940049207 + 608 8 200.201625 -18.61160807 -18.61183888 2.885146055e-05 31.61275428 31.59525028 0.01057066424 + 609 8 200.201625 -18.78424381 -18.78582688 0.000197883545 30.80733448 30.77042018 0.007159030433 + 610 8 200.201625 -18.33190911 -18.33189416 1.868884845e-06 32.61624411 32.62120095 0.01388754989 + 611 8 200.201625 -18.7971034 -18.79850544 0.0001752551776 30.76023868 30.71977199 0.006962976026 + 612 8 200.201625 -18.80619845 -18.80748435 0.000160737564 30.72599028 30.68323853 0.006536207781 + 613 8 200.201625 -18.70658767 -18.70876476 0.0002721360218 31.08673112 31.07104568 0.005050074427 + 614 8 200.201625 -18.02120501 -18.02219921 0.0001242753233 33.96097194 33.91912841 0.0248110898 + 615 8 200.201625 -18.16700103 -18.17025857 0.000407192135 33.34287842 33.33269249 0.01624735621 # Strain.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 616 8 200.3335508 -38.69851826 -38.70258669 0.0005085532969 9.106674541e-05 0 1.505349228e-05 - 617 8 229.4398214 -37.68797531 -37.67775132 0.001277999125 4.717789574e-05 0 6.718949546e-06 - 618 8 228.0782799 -37.92286064 -37.92256116 3.743561174e-05 7.823519926e-05 0 1.385257535e-05 - 619 8 217.5990433 -38.35253586 -38.35404444 0.0001885730074 6.701472006e-05 0 1.139934432e-05 - 620 8 203.2571875 -37.96539637 -37.97890348 0.001688389321 2.826200826e-05 0 5.178106899e-06 - 621 8 202.6170281 -38.11696361 -38.10663521 0.001291049565 5.104226148e-05 0 7.184906611e-06 - 622 8 166.9416446 -37.06763773 -37.06560865 0.0002536353957 0.0002141796296 0 3.437772264e-05 - 623 8 211.7144728 -38.44271796 -38.44489458 0.0002720774975 6.163602386e-05 0 1.06784274e-05 - 624 8 214.1832155 -38.22795836 -38.22591978 0.0002548228133 5.630133259e-05 0 9.367036211e-06 - 625 8 196.1054575 -38.70962361 -38.71102348 0.0001749834428 6.872857522e-05 0 9.105013641e-06 - 626 8 177.8472768 -37.94320441 -37.9483308 0.0006407982507 0.0002130308276 0 3.996550871e-05 - 627 8 189.5028666 -38.13065613 -38.13417254 0.0004395518395 0.0001180659974 0 2.107286952e-05 - 628 8 162.7593198 -36.66860367 -36.6664979 0.0002632216923 0.0002772886709 0 4.430943597e-05 - 629 8 184.9266458 -38.46861128 -38.46259083 0.0007525562525 0.0001699893575 0 2.662868294e-05 - 630 8 189.2373161 -38.07310045 -38.07805907 0.0006198271199 9.677744706e-05 0 1.630138452e-05 - 631 8 187.4715245 -38.41925568 -38.41703276 0.0002778653107 9.663067638e-05 0 1.291512289e-05 - 632 8 211.5385643 -38.46457369 -38.4679551 0.0004226764774 7.089123767e-05 0 1.290166834e-05 - 633 8 163.0620529 -36.25149872 -36.26472406 0.001653167891 0.0002295798106 0 4.133151399e-05 - 634 8 202.9235577 -38.11906961 -38.1282619 0.001149036813 4.955540984e-05 0 8.900243364e-06 - 635 8 180.9458101 -38.0687416 -38.08222169 0.001685010901 0.000144607137 0 1.93955586e-05 - 636 8 221.7281625 -38.13934902 -38.1401102 9.514767141e-05 6.495614346e-05 0 8.872680992e-06 - 637 8 198.326172 -38.28467677 -38.28172569 0.000368885237 3.768795741e-05 0 6.026241628e-06 - 638 8 191.0071238 -38.27262234 -38.28758136 0.001869877256 8.814376138e-05 0 1.510565356e-05 - 639 8 176.7300035 -37.32476083 -37.3050262 0.002466828466 0.0001556366072 0 2.374470646e-05 - 640 8 165.8100483 -36.9616433 -36.95721097 0.000554041554 0.0001871396231 0 2.813147464e-05 - 641 8 195.8480944 -38.444836 -38.43899557 0.0007300534914 8.840097129e-05 0 1.485238596e-05 - 642 8 169.2676996 -37.06654389 -37.05934352 0.000900045877 0.0001013314342 0 1.612782079e-05 - 643 8 163.1648708 -36.71693541 -36.71493496 0.0002500565204 0.0001092861554 0 1.61334237e-05 - 644 8 188.1146032 -38.3280808 -38.33632133 0.001030066395 9.47193175e-05 0 1.387019462e-05 - 645 8 163.5437223 -36.79204297 -36.79425161 0.0002760797057 0.0003052581978 0 5.616665771e-05 - 646 8 221.1237548 -38.21489862 -38.21519129 3.658338723e-05 7.138055112e-05 0 1.218997529e-05 - 647 8 227.4098215 -37.9853209 -37.98550076 2.248257474e-05 5.370652278e-05 0 8.371473364e-06 - 648 8 194.0426321 -38.16556261 -38.15380832 0.001469286098 8.210838637e-05 0 1.500917419e-05 - 649 8 218.2653475 -38.0762442 -38.07617611 8.510864514e-06 5.350364044e-05 0 9.59238028e-06 - 650 8 221.0594946 -38.10131198 -38.10211299 0.0001001258546 6.14980212e-05 0 1.093355435e-05 - 651 8 202.4676955 -38.40286379 -38.39252912 0.001291833738 5.575614345e-05 0 7.428875263e-06 - 652 8 246.3593029 -36.97646287 -36.97481197 0.0002063625158 6.075551848e-05 0 1.00307599e-05 - 653 8 200.3581393 -38.17547812 -38.16239523 0.001635361024 5.900554555e-05 0 9.990066168e-06 - 654 8 141.8890198 -32.18539096 -32.18589704 6.325995678e-05 0.0005098911747 0 9.340155273e-05 - 655 8 191.7516584 -38.39819256 -38.39299598 0.0006495728946 4.099454515e-05 0 6.494890939e-06 - 656 8 178.5473794 -37.97383543 -37.98407917 0.001280467314 0.0001405589757 0 1.775946109e-05 - 657 8 177.8713076 -37.94831021 -37.95163819 0.0004159968856 0.000199157482 0 3.374795793e-05 - 658 8 203.7057823 -38.255205 -38.24193762 0.001658422374 5.852668534e-05 0 1.126936181e-05 - 659 8 221.8525243 -37.87806192 -37.87591984 0.0002677601088 5.236084112e-05 0 7.424149863e-06 - 660 8 149.0403918 -34.12337495 -34.1201446 0.0004037931706 0.0004190566854 0 6.630129793e-05 - 661 8 180.8623672 -38.23030688 -38.23180712 0.0001875303768 0.0001831888603 0 3.273223364e-05 - 662 8 137.6430743 -30.75391768 -30.75189792 0.0002524697257 0.0004927009153 0 8.57272442e-05 - 663 8 197.135318 -38.249636 -38.23907453 0.001320183988 7.379034426e-05 0 1.143850822e-05 - 664 8 173.2294161 -37.65765174 -37.6586922 0.0001300579415 0.0001935115688 0 2.876695528e-05 - 665 8 169.9240347 -37.5285946 -37.53059169 0.0002496358303 0.0003322246836 0 6.315433724e-05 - 666 8 186.4922502 -38.24891845 -38.25030306 0.0001730762902 0.0001169580839 0 1.553633203e-05 - 667 8 231.7140705 -37.45860024 -37.44655603 0.001505526027 3.064188418e-05 0 4.815178173e-06 - 668 8 188.2844459 -38.40686984 -38.40387361 0.0003745282708 0.0001321851836 0 2.379328486e-05 - 669 8 176.2720605 -37.65121308 -37.64901469 0.0002747992045 0.0001715359827 0 2.59941729e-05 - 670 8 148.3227116 -33.96397357 -33.95941672 0.0005696062317 0.0004049394625 0 6.810216976e-05 - 671 8 169.4815337 -37.40396942 -37.41150461 0.0009418992921 0.0002512596239 0 3.717316208e-05 - 672 8 223.5961964 -37.88513716 -37.88116747 0.0004962114518 6.926593234e-05 0 1.364158704e-05 - 673 8 210.7071543 -38.47881862 -38.48146633 0.0003309636697 2.193199318e-05 0 3.199426231e-06 - 674 8 189.0498251 -38.35817629 -38.36376178 0.0006981867207 0.0001062527451 0 1.4851089e-05 - 675 8 189.2172923 -38.1759263 -38.17149294 0.0005541699145 0.0001139303732 0 1.961552277e-05 - 676 8 165.8045836 -36.99082763 -36.99497347 0.0005182299015 0.0002191472377 0 3.479308977e-05 - 677 8 223.3891367 -37.84853539 -37.84502676 0.0004385790721 5.942805569e-05 0 9.651131144e-06 - 678 8 251.2864893 -36.70047356 -36.69980308 8.380965565e-05 6.030348313e-05 0 1.008391545e-05 - 679 8 150.038164 -34.40054562 -34.39618318 0.0005453056163 0.0002395511943 0 3.887513621e-05 - 680 8 176.6711513 -37.94976164 -37.9620267 0.001533132099 0.0001435861671 0 2.024896289e-05 - 681 8 173.6781768 -37.58583307 -37.58580998 2.886767619e-06 0.0002362112447 0 4.043799453e-05 - 682 8 164.4272804 -36.72692474 -36.73718943 0.001283086794 0.0002647925406 0 4.546392841e-05 - 683 8 201.9318491 -38.63964985 -38.64271162 0.0003827210916 7.979245142e-05 0 1.400715564e-05 - 684 8 178.915824 -38.06868306 -38.06390433 0.0005973413943 0.0001524088975 0 2.222710519e-05 - 685 8 186.137401 -38.35553824 -38.3506291 0.0006136422809 0.0001272285521 0 1.822280757e-05 - 686 8 214.4694873 -38.20582969 -38.20349423 0.0002919330667 4.923142485e-05 0 8.542496231e-06 - 687 8 181.5897676 -38.16553764 -38.17182774 0.000786262058 0.0002073685369 0 4.135793159e-05 - 688 8 167.515933 -37.1927535 -37.20028774 0.0009417799581 0.0001731689594 0 1.973853161e-05 - 689 8 176.0508922 -37.99785715 -37.9956655 0.0002739565372 0.0002764869244 0 5.097595908e-05 - 690 8 182.8085861 -37.6538985 -37.6417173 0.00152264993 0.0001536200128 0 2.442563315e-05 - 691 8 210.0945817 -38.1446121 -38.13342759 0.001398064305 4.551013696e-05 0 8.163405338e-06 - 692 8 178.665713 -37.92769207 -37.92785728 2.065176673e-05 0.0001817798843 0 2.977651056e-05 - 693 8 215.9752421 -38.02375444 -38.01680861 0.0008682287559 4.442390123e-05 0 6.100226237e-06 - 694 8 165.0314682 -36.85513996 -36.86219055 0.0008813232586 0.0002804486358 0 4.870672609e-05 - 695 8 165.1229899 -36.37094579 -36.37496414 0.0005022941785 0.0002213574746 0 3.639728448e-05 - 696 8 203.8768931 -38.60681489 -38.60882595 0.0002513822875 5.417959974e-05 0 7.383693377e-06 - 697 8 195.7185102 -38.42068237 -38.41164674 0.00112945424 7.495393284e-05 0 1.245865167e-05 - 698 8 195.0149707 -38.37473584 -38.37471854 2.162887648e-06 7.136162316e-05 0 1.233429209e-05 - 699 8 210.025617 -38.54847418 -38.5528798 0.0005507024241 5.319653649e-05 0 7.21011986e-06 - 700 8 178.1759417 -37.75040443 -37.74907836 0.0001657590167 0.0001763577501 0 2.688733709e-05 - 701 8 215.9057921 -37.99332508 -37.98660224 0.0008403551136 5.299597675e-05 0 9.390591447e-06 - 702 8 203.217777 -38.03461836 -38.05536061 0.00259278159 4.620527355e-05 0 8.747005717e-06 - 703 8 232.680727 -37.70775093 -37.70848743 9.206303312e-05 8.271562774e-05 0 1.540643101e-05 - 704 8 177.8274734 -37.70156283 -37.69848404 0.0003848485187 0.0001316649316 0 2.029656717e-05 - 705 8 209.6322873 -38.16981367 -38.1581976 0.001452009287 4.904003976e-05 0 7.503421831e-06 - 706 8 189.3908007 -38.22089114 -38.2271875 0.0007870444711 9.809367188e-05 0 1.349105997e-05 - 707 8 211.7697192 -38.11962869 -38.10974495 0.001235467924 5.900802318e-05 0 1.012163266e-05 - 708 8 187.516657 -38.19528734 -38.18945929 0.0007285059921 0.000136582625 0 2.373241802e-05 - 709 8 178.988231 -37.86556764 -37.87240443 0.0008545982508 0.0001730118975 0 2.517212067e-05 - 710 8 176.9270057 -37.87922253 -37.88970065 0.001309765122 0.0001478077255 0 2.087504171e-05 - 711 8 188.9104606 -38.50529322 -38.49810833 0.000898111815 0.00010742309 0 1.538576445e-05 - 712 8 158.7492019 -36.09835821 -36.09178528 0.0008216162319 0.0002383230193 0 3.751708906e-05 - 713 8 217.9860651 -37.62783065 -37.64255672 0.001840758691 3.392020331e-05 0 5.720338743e-06 - 714 8 175.5110877 -37.53641132 -37.53226806 0.000517907574 0.0001819390629 0 3.174393963e-05 - 715 8 183.072822 -37.63210727 -37.61645032 0.001957118497 9.38781891e-05 0 1.270678886e-05 - 716 8 208.5037009 -38.33980141 -38.33706113 0.0003425348687 5.417322073e-05 0 9.68697307e-06 - 717 8 203.2642284 -38.58682758 -38.58927092 0.0003054179287 6.486797189e-05 0 8.948627824e-06 - 718 8 195.1625734 -38.29348843 -38.28361504 0.00123417359 7.54308982e-05 0 1.139869468e-05 - 719 8 199.8729233 -38.50646853 -38.49831134 0.001019649145 5.256121622e-05 0 7.23633741e-06 - 720 8 164.697941 -36.87144673 -36.86418265 0.0009080105033 0.0003155208469 0 6.132232019e-05 - 721 8 191.9163409 -38.11890445 -38.12571285 0.0008510503708 5.82021111e-05 0 9.680687621e-06 - 722 8 169.4969962 -37.17006286 -37.16018574 0.001234639419 0.0002140417875 0 3.324158544e-05 - 723 8 228.1120265 -37.84475467 -37.84172597 0.0003785872505 5.006205391e-05 0 7.380589913e-06 - 724 8 168.8944757 -37.3114901 -37.31755842 0.0007585402746 0.0002441616708 0 3.610095192e-05 - 725 8 180.9898447 -38.15330516 -38.15256177 9.29239302e-05 0.0001992845218 0 3.097637832e-05 - 726 8 158.9971961 -35.94699261 -35.95761802 0.001328175871 0.000148339882 0 2.386330569e-05 - 727 8 151.0609459 -34.62427108 -34.61909272 0.0006472943912 0.0002466494252 0 3.686207167e-05 - 728 8 176.4503294 -37.84563432 -37.85506345 0.001178641412 0.0001951383977 0 3.241649842e-05 - 729 8 181.5066021 -37.89757582 -37.89464269 0.0003666412551 0.0001716273398 0 3.182606395e-05 - 730 8 203.909696 -38.59821829 -38.6013366 0.0003897890407 7.757059185e-05 0 1.399901168e-05 - 731 8 205.1126777 -38.63862413 -38.64391104 0.0006608633769 6.973661255e-05 0 1.240521033e-05 - 732 8 184.5445717 -38.25533177 -38.25124586 0.0005107382053 0.000149739817 0 2.519056223e-05 - 733 8 199.8401153 -38.49755284 -38.49052576 0.0008783846458 6.415170729e-05 0 1.015731626e-05 - 734 8 223.1986796 -38.01319134 -38.00996625 0.0004031359352 6.868719186e-05 0 1.168467941e-05 - 735 8 199.6805693 -38.11366598 -38.12342029 0.001219288408 2.888728255e-05 0 4.489538256e-06 - 736 8 252.8403791 -36.603928 -36.60069974 0.0004035324606 3.515854208e-05 0 4.998917617e-06 - 737 8 198.5107918 -38.55599687 -38.55416607 0.0002288497243 7.303751719e-05 0 1.156330565e-05 - 738 8 240.2746556 -37.14626483 -37.1201504 0.003264303288 5.692531545e-05 0 9.216718233e-06 - 739 8 259.7921517 -36.17692328 -36.16807589 0.001105923976 6.588422166e-05 0 1.114638419e-05 - 740 8 208.9685096 -38.26749844 -38.25731067 0.001273471608 4.496944171e-05 0 6.798987805e-06 - 741 8 177.7599007 -37.94415088 -37.94132829 0.0003528241519 0.0001808056217 0 2.856601859e-05 - 742 8 172.6442454 -37.41747423 -37.40288021 0.001824252787 0.0002015106547 0 3.020138454e-05 - 743 8 241.5000559 -37.19891101 -37.18998008 0.001116366392 2.222665706e-05 0 3.529932955e-06 - 744 8 196.2156966 -38.33860547 -38.32809071 0.001314344814 7.223816808e-05 0 1.260949718e-05 - 745 8 203.9057851 -38.26988765 -38.26043357 0.001181759961 4.862385377e-05 0 8.284957055e-06 - 746 8 199.4411869 -38.51017376 -38.50073488 0.001179859567 6.259500861e-05 0 9.546721818e-06 - 747 8 161.6371721 -36.54555552 -36.54552229 4.153243172e-06 0.0002959606554 0 5.411150386e-05 - 748 8 190.7988936 -38.33844651 -38.33313359 0.0006641155809 7.593898044e-05 0 8.683892348e-06 - 749 8 177.5846932 -38.09227176 -38.08884104 0.0004288403754 0.0001665700828 0 2.306206758e-05 - 750 8 183.4941491 -38.13671096 -38.14896174 0.001531346976 5.789319036e-05 0 7.887059161e-06 - 751 8 217.0790583 -38.11776766 -38.11551751 0.0002812681673 5.247676366e-05 0 9.175038301e-06 - 752 8 190.5854002 -37.99818325 -38.00238369 0.0005250555186 6.396678314e-05 0 9.47467276e-06 - 753 8 186.9273445 -38.52082241 -38.51484545 0.000747119834 5.737041371e-05 0 8.200432258e-06 - 754 8 163.1480345 -36.63049129 -36.63011742 4.673345381e-05 0.0002677516322 0 4.822295287e-05 - 755 8 175.7133436 -37.51699143 -37.50782974 0.001145210776 0.0001924022217 0 3.230060543e-05 - 756 8 187.4352249 -38.18379046 -38.19574518 0.001494339981 0.0001207384389 0 1.983821035e-05 - 757 8 235.9667545 -37.45373202 -37.44663736 0.000886832531 7.94810559e-05 0 1.370672203e-05 - 758 8 188.7917546 -38.52681305 -38.51944094 0.0009215140904 0.0001262389953 0 2.019410957e-05 - 759 8 198.6797261 -38.55646318 -38.55319409 0.0004086368099 7.275502537e-05 0 1.23999289e-05 - 760 8 218.5738522 -38.26363805 -38.26396663 4.10730295e-05 6.069380565e-05 0 8.428603689e-06 - 761 8 197.9237998 -38.51662013 -38.5080721 0.001068503855 6.242009227e-05 0 1.015254417e-05 - 762 8 202.6115429 -38.27587039 -38.26933466 0.0008169660267 5.225914811e-05 0 9.272486842e-06 - 763 8 161.98975 -36.55197089 -36.530783 0.002648486597 0.0002796715054 0 4.685783299e-05 - 764 8 192.1771401 -38.5632029 -38.55583708 0.0009207272845 8.377038606e-05 0 1.393424308e-05 - 765 8 167.5395855 -37.13012911 -37.13792633 0.0009746520141 7.413555936e-05 0 7.991423174e-06 - 766 8 169.0524849 -37.04021019 -37.03710464 0.000388194248 0.0001449678773 0 2.236584203e-05 - 767 8 236.4569363 -37.5380985 -37.54088985 0.0003489184082 7.29555341e-05 0 1.146908039e-05 - 768 8 182.4185299 -38.29443959 -38.29103906 0.0004250662519 0.0002045338712 0 3.696955329e-05 - 769 8 190.3775792 -38.05625088 -38.05365894 0.0003239922821 7.960718278e-05 0 1.236685491e-05 - 770 8 176.8166536 -38.0751739 -38.07517253 1.712451674e-07 0.0002592805024 0 4.760641042e-05 - 771 8 194.4023596 -38.67893945 -38.67858527 4.427260181e-05 9.249748466e-05 0 1.586344274e-05 - 772 8 229.8429753 -37.50308203 -37.49215139 0.001366329777 5.100328361e-05 0 8.161222037e-06 - 773 8 205.2030871 -38.4161655 -38.40770728 0.001057276946 3.979246758e-05 0 6.47352389e-06 - 774 8 192.603993 -38.2694804 -38.27252129 0.0003801108301 7.322965073e-05 0 1.028376776e-05 - 775 8 199.8416718 -38.64801871 -38.64865823 7.993976365e-05 6.449337877e-05 0 1.134741261e-05 - 776 8 206.3467645 -38.15488594 -38.13954779 0.001917268398 3.908636098e-05 0 6.640928348e-06 - 777 8 189.698767 -38.15339468 -38.16755307 0.001769799081 9.923908824e-05 0 1.498578561e-05 - 778 8 199.5217211 -38.1636458 -38.14767289 0.001996613383 6.449087243e-05 0 1.104668536e-05 + 616 8 200.3335508 -38.68900207 -38.70258669 0.001698078107 9.565139267e-05 0 1.608146661e-05 + 617 8 229.4398214 -37.68676855 -37.67775132 0.001127153395 5.18219121e-05 0 7.297734186e-06 + 618 8 228.0782799 -37.90625865 -37.92256116 0.002037813473 8.592432265e-05 0 1.557722682e-05 + 619 8 217.5990433 -38.33496448 -38.35404444 0.002384995156 7.514848759e-05 0 1.257094813e-05 + 620 8 203.2571875 -37.98265247 -37.97890348 0.0004686243692 5.830731779e-05 0 9.791080986e-06 + 621 8 202.6170281 -38.12129779 -38.10663521 0.001832822021 8.065711931e-05 0 1.209969354e-05 + 622 8 166.9416446 -37.05570358 -37.06560865 0.001238133726 0.0002042539861 0 3.126440163e-05 + 623 8 211.7144728 -38.43592344 -38.44489458 0.001121392024 7.737207071e-05 0 1.286346716e-05 + 624 8 214.1832155 -38.22730582 -38.22591978 0.0001732546467 7.476668861e-05 0 1.180399417e-05 + 625 8 196.1054575 -38.69736141 -38.71102348 0.001707758969 6.957700852e-05 0 9.086086465e-06 + 626 8 177.8472768 -37.93770694 -37.9483308 0.001327982594 0.0001584142754 0 2.955514655e-05 + 627 8 189.5028666 -38.13640686 -38.13417254 0.0002792901394 0.0001190365992 0 2.101018491e-05 + 628 8 162.7593198 -36.66604298 -36.6664979 5.686440241e-05 0.0002856073422 0 4.903770585e-05 + 629 8 184.9266458 -38.44838055 -38.46259083 0.001776285231 0.0001269803213 0 2.001908871e-05 + 630 8 189.2373161 -38.08092178 -38.07805907 0.0003578386895 0.0001038939576 0 1.77865819e-05 + 631 8 187.4715245 -38.40884359 -38.41703276 0.001023646252 8.411384343e-05 0 1.143295794e-05 + 632 8 211.5385643 -38.45414098 -38.4679551 0.001726764907 9.077984104e-05 0 1.710955846e-05 + 633 8 163.0620529 -36.28138186 -36.26472406 0.002082225536 0.0002869082952 0 5.038581206e-05 + 634 8 202.9235577 -38.11919912 -38.1282619 0.00113284748 8.308738991e-05 0 1.50988678e-05 + 635 8 180.9458101 -38.06398429 -38.08222169 0.002279675307 0.000120894158 0 1.701665662e-05 + 636 8 221.7281625 -38.12628169 -38.1401102 0.001728563906 6.796029167e-05 0 9.454597983e-06 + 637 8 198.326172 -38.27957035 -38.28172569 0.0002694176018 6.212046088e-05 0 9.327378702e-06 + 638 8 191.0071238 -38.27417314 -38.28758136 0.001676026986 9.032832113e-05 0 1.579934466e-05 + 639 8 176.7300035 -37.31640148 -37.3050262 0.001421909985 0.0001457646421 0 2.330040614e-05 + 640 8 165.8100483 -36.94698049 -36.95721097 0.001278810257 0.0001616667824 0 2.657276487e-05 + 641 8 195.8480944 -38.43793403 -38.43899557 0.000132693073 9.439678375e-05 0 1.557868741e-05 + 642 8 169.2676996 -37.05623238 -37.05934352 0.0003888926202 0.0001099521175 0 1.906360451e-05 + 643 8 163.1648708 -36.7129547 -36.71493496 0.0002475321823 0.0001324122506 0 2.285218963e-05 + 644 8 188.1146032 -38.32599713 -38.33632133 0.001290525477 8.989353814e-05 0 1.328484504e-05 + 645 8 163.5437223 -36.79995486 -36.79425161 0.0007129059468 0.0002857891586 0 4.695286422e-05 + 646 8 221.1237548 -38.1969785 -38.21519129 0.00227659891 7.826182655e-05 0 1.344640988e-05 + 647 8 227.4098215 -37.96509802 -37.98550076 0.002550342366 5.271986784e-05 0 7.301381191e-06 + 648 8 194.0426321 -38.16999347 -38.15380832 0.002023144135 0.0001009463818 0 1.842021089e-05 + 649 8 218.2653475 -38.07207818 -38.07617611 0.0005122414445 7.262090418e-05 0 1.269228898e-05 + 650 8 221.0594946 -38.09389004 -38.10211299 0.001027868638 7.350227373e-05 0 1.232780021e-05 + 651 8 202.4676955 -38.39442072 -38.39252912 0.0002364497111 6.427825925e-05 0 8.624628735e-06 + 652 8 246.3593029 -36.97318638 -36.97481197 0.0002031986071 7.372023845e-05 0 1.195138467e-05 + 653 8 200.3581393 -38.18770868 -38.16239523 0.003164181275 8.59249002e-05 0 1.497684041e-05 + 654 8 141.8890198 -32.2283199 -32.18589704 0.005302857811 0.0007949941791 0 0.0001425938169 + 655 8 191.7516584 -38.3896913 -38.39299598 0.0004130844159 3.959799939e-05 0 6.333904127e-06 + 656 8 178.5473794 -37.96953604 -37.98407917 0.001817891841 0.0001101027164 0 1.450143945e-05 + 657 8 177.8713076 -37.94220556 -37.95163819 0.001179078772 0.0001463317748 0 2.43710877e-05 + 658 8 203.7057823 -38.24724333 -38.24193762 0.0006632137682 9.188882098e-05 0 1.716768522e-05 + 659 8 221.8525243 -37.87980826 -37.87591984 0.0004860526822 6.101944088e-05 0 7.832625799e-06 + 660 8 149.0403918 -34.14688035 -34.1201446 0.003341969229 0.0005425842126 0 9.27799869e-05 + 661 8 180.8623672 -38.22030391 -38.23180712 0.00143790111 0.0001324858072 0 2.37411305e-05 + 662 8 137.6430743 -30.75067541 -30.75189792 0.0001528141434 0.0008479020041 0 0.0001399318287 + 663 8 197.135318 -38.25399525 -38.23907453 0.001865090349 8.987241293e-05 0 1.367704845e-05 + 664 8 173.2294161 -37.65401301 -37.6586922 0.0005848985019 0.00016637696 0 2.627755118e-05 + 665 8 169.9240347 -37.52746857 -37.53059169 0.0003903895114 0.0002199908744 0 3.992995567e-05 + 666 8 186.4922502 -38.24489612 -38.25030306 0.0006758672644 9.373632846e-05 0 1.282530877e-05 + 667 8 231.7140705 -37.44952179 -37.44655603 0.000370720202 3.611901578e-05 0 5.350666868e-06 + 668 8 188.2844459 -38.39683418 -38.40387361 0.0008799293595 0.0001150505559 0 2.047498972e-05 + 669 8 176.2720605 -37.64584365 -37.64901469 0.0003963794445 0.0001398519062 0 1.999703213e-05 + 670 8 148.3227116 -33.98445395 -33.95941672 0.003129653458 0.0005371504726 0 9.740650729e-05 + 671 8 169.4815337 -37.40392385 -37.41150461 0.0009475953113 0.0002083323567 0 3.134954063e-05 + 672 8 223.5961964 -37.88761437 -37.88116747 0.0008058629708 9.488406308e-05 0 1.902880075e-05 + 673 8 210.7071543 -38.47200774 -38.48146633 0.001182323388 2.300876501e-05 0 2.993100617e-06 + 674 8 189.0498251 -38.35458416 -38.36376178 0.001147202197 0.0001048039494 0 1.469197154e-05 + 675 8 189.2172923 -38.17584275 -38.17149294 0.0005437263188 0.0001107401519 0 1.916134054e-05 + 676 8 165.8045836 -36.98808762 -36.99497347 0.0008607316154 0.0002103627193 0 3.503422734e-05 + 677 8 223.3891367 -37.85173284 -37.84502676 0.0008382595937 6.939955008e-05 0 1.126773023e-05 + 678 8 251.2864893 -36.70149723 -36.69980308 0.0002117693458 7.515575694e-05 0 1.19354863e-05 + 679 8 150.038164 -34.4124403 -34.39618318 0.002032139893 0.0004506517596 0 7.094863454e-05 + 680 8 176.6711513 -37.94683456 -37.9620267 0.001899017373 0.0001105269205 0 1.560065174e-05 + 681 8 173.6781768 -37.58151448 -37.58580998 0.0005369378554 0.0001846758915 0 2.972361601e-05 + 682 8 164.4272804 -36.73404541 -36.73718943 0.0003930021792 0.0003053689562 0 5.43319167e-05 + 683 8 201.9318491 -38.63089105 -38.64271162 0.001477570644 9.182710201e-05 0 1.676866289e-05 + 684 8 178.915824 -38.05711614 -38.06390433 0.0008485234579 8.979491682e-05 0 1.401972385e-05 + 685 8 186.137401 -38.34255178 -38.3506291 0.001009665045 0.0001075007799 0 1.593422645e-05 + 686 8 214.4694873 -38.20396742 -38.20349423 5.914904757e-05 7.123534866e-05 0 1.262465262e-05 + 687 8 181.5897676 -38.16082754 -38.17182774 0.001375024432 0.0001512120337 0 2.936382854e-05 + 688 8 167.515933 -37.19535776 -37.20028774 0.0006162478536 0.0001634211828 0 2.208712911e-05 + 689 8 176.0508922 -37.98652374 -37.9956655 0.001142720251 0.0001820683187 0 3.355148636e-05 + 690 8 182.8085861 -37.65443274 -37.6417173 0.001589429572 0.0001396074995 0 2.328686892e-05 + 691 8 210.0945817 -38.13903136 -38.13342759 0.000700471237 8.007914169e-05 0 1.548005327e-05 + 692 8 178.665713 -37.92143475 -37.92785728 0.0008028158195 0.0001197532899 0 2.07705556e-05 + 693 8 215.9752421 -38.03071029 -38.01680861 0.001737709651 6.099078084e-05 0 8.355340402e-06 + 694 8 165.0314682 -36.85741531 -36.86219055 0.0005969050291 0.0002759246422 0 4.623734828e-05 + 695 8 165.1229899 -36.39465459 -36.37496414 0.002461305649 0.0002562856402 0 3.99702304e-05 + 696 8 203.8768931 -38.59573678 -38.60882595 0.001636146578 6.061406887e-05 0 8.089159968e-06 + 697 8 195.7185102 -38.4116991 -38.41164674 6.545203606e-06 8.658555155e-05 0 1.438289738e-05 + 698 8 195.0149707 -38.36783103 -38.37471854 0.0008609383124 8.316504773e-05 0 1.431829548e-05 + 699 8 210.025617 -38.53801577 -38.5528798 0.001858004155 6.404353231e-05 0 9.548802093e-06 + 700 8 178.1759417 -37.74542944 -37.74907836 0.0004561155569 0.0001377860836 0 2.27221819e-05 + 701 8 215.9057921 -37.99679173 -37.98660224 0.00127368651 8.093401727e-05 0 1.475628594e-05 + 702 8 203.217777 -38.04303135 -38.05536061 0.00154115752 8.595997063e-05 0 1.608930054e-05 + 703 8 232.680727 -37.6938887 -37.70848743 0.001824841392 9.352001317e-05 0 1.74170938e-05 + 704 8 177.8274734 -37.6973625 -37.69848404 0.0001401925932 0.0001000221374 0 1.589654434e-05 + 705 8 209.6322873 -38.1661326 -38.1581976 0.0009918753886 6.679576081e-05 0 9.420527314e-06 + 706 8 189.3908007 -38.2233399 -38.2271875 0.0004809502801 8.994783153e-05 0 1.283805129e-05 + 707 8 211.7697192 -38.11990274 -38.10974495 0.001269723981 7.73792385e-05 0 1.187015986e-05 + 708 8 187.516657 -38.1904096 -38.18945929 0.0001187888618 0.0001165506195 0 2.043622817e-05 + 709 8 178.988231 -37.85526049 -37.87240443 0.00214299189 0.0001414219804 0 1.986221445e-05 + 710 8 176.9270057 -37.86994043 -37.88970065 0.002470027945 0.0001188387659 0 1.719055862e-05 + 711 8 188.9104606 -38.48920664 -38.49810833 0.00111271156 9.119688438e-05 0 1.33264347e-05 + 712 8 158.7492019 -36.10210563 -36.09178528 0.001290043173 0.0002848419761 0 4.091188815e-05 + 713 8 217.9860651 -37.65045576 -37.64255672 0.0009873795248 6.493593932e-05 0 1.123763025e-05 + 714 8 175.5110877 -37.52996805 -37.53226806 0.0002875006528 0.0001514141509 0 2.574836666e-05 + 715 8 183.072822 -37.63457697 -37.61645032 0.002265830736 9.892411344e-05 0 1.345050107e-05 + 716 8 208.5037009 -38.34567583 -38.33706113 0.00107683771 7.851709151e-05 0 1.408871675e-05 + 717 8 203.2642284 -38.58030923 -38.58927092 0.001120211596 7.230597396e-05 0 9.53446803e-06 + 718 8 195.1625734 -38.29227381 -38.28361504 0.001082345808 7.652811428e-05 0 1.159155759e-05 + 719 8 199.8729233 -38.493043 -38.49831134 0.0006585422768 6.407559598e-05 0 8.479399774e-06 + 720 8 164.697941 -36.85345911 -36.86418265 0.001340441998 0.0002803821044 0 5.266173712e-05 + 721 8 191.9163409 -38.12696488 -38.12571285 0.000156504199 5.816487503e-05 0 9.852069464e-06 + 722 8 169.4969962 -37.1530792 -37.16018574 0.0008883171939 0.0002068690096 0 3.157884228e-05 + 723 8 228.1120265 -37.83539176 -37.84172597 0.0007917758966 5.288606007e-05 0 7.387867558e-06 + 724 8 168.8944757 -37.30742584 -37.31755842 0.001266572387 0.0002067540974 0 3.031067352e-05 + 725 8 180.9898447 -38.14379855 -38.15256177 0.001095403102 0.0001547628885 0 2.6007558e-05 + 726 8 158.9971961 -35.96380447 -35.95761802 0.000773306555 0.0002902406943 0 4.615490695e-05 + 727 8 151.0609459 -34.63407664 -34.61909272 0.001872990247 0.0004839774388 0 7.394500922e-05 + 728 8 176.4503294 -37.83687878 -37.85506345 0.002273083203 0.0001453876383 0 2.481678157e-05 + 729 8 181.5066021 -37.89505745 -37.89464269 5.184456951e-05 0.0001304535208 0 2.273779512e-05 + 730 8 203.909696 -38.59096292 -38.6013366 0.001296709644 9.473725694e-05 0 1.760538892e-05 + 731 8 205.1126777 -38.62972406 -38.64391104 0.001773372931 8.758993635e-05 0 1.64724254e-05 + 732 8 184.5445717 -38.24463437 -38.25124586 0.0008264364859 0.0001213846666 0 2.00714755e-05 + 733 8 199.8401153 -38.48718509 -38.49052576 0.0004175843366 7.765085505e-05 0 1.20263561e-05 + 734 8 223.1986796 -38.00766038 -38.00996625 0.0002882338605 8.055273928e-05 0 1.404931676e-05 + 735 8 199.6805693 -38.11980968 -38.12342029 0.0004513264342 4.012828056e-05 0 5.839735335e-06 + 736 8 252.8403791 -36.60467708 -36.60069974 0.0004971674837 4.362384574e-05 0 5.800126306e-06 + 737 8 198.5107918 -38.54782094 -38.55416607 0.0007931416918 8.000184379e-05 0 1.209496801e-05 + 738 8 240.2746556 -37.128358 -37.1201504 0.001025950319 7.195797491e-05 0 1.1192463e-05 + 739 8 259.7921517 -36.1790379 -36.16807589 0.00137025083 8.573003304e-05 0 1.415277961e-05 + 740 8 208.9685096 -38.25515919 -38.25731067 0.000268935331 6.627499102e-05 0 9.766514141e-06 + 741 8 177.7599007 -37.93571133 -37.94132829 0.0007021200485 0.0001203358097 0 1.993596802e-05 + 742 8 172.6442454 -37.3897377 -37.40288021 0.001642814274 0.0001853521293 0 2.767108655e-05 + 743 8 241.5000559 -37.19108656 -37.18998008 0.0001383095722 2.75830602e-05 0 3.96021157e-06 + 744 8 196.2156966 -38.33425153 -38.32809071 0.0007701019769 7.977237308e-05 0 1.403472188e-05 + 745 8 203.9057851 -38.2783152 -38.26043357 0.002235203713 6.41778381e-05 0 9.69066418e-06 + 746 8 199.4411869 -38.49270058 -38.50073488 0.001004287582 7.615393518e-05 0 1.148113561e-05 + 747 8 161.6371721 -36.55747125 -36.54552229 0.001493619989 0.0002872565515 0 5.343415228e-05 + 748 8 190.7988936 -38.33197551 -38.33313359 0.0001447599052 6.618494988e-05 0 7.875533044e-06 + 749 8 177.5846932 -38.07878066 -38.08884104 0.001257547825 0.0001186064674 0 1.669329642e-05 + 750 8 183.4941491 -38.13629088 -38.14896174 0.001583856897 5.201778959e-05 0 7.243755734e-06 + 751 8 217.0790583 -38.11878714 -38.11551751 0.0004087041441 7.383310211e-05 0 1.286451932e-05 + 752 8 190.5854002 -38.00960079 -38.00238369 0.000902138094 6.555280674e-05 0 9.668278668e-06 + 753 8 186.9273445 -38.50128215 -38.51484545 0.001695412999 4.669013513e-05 0 6.789976075e-06 + 754 8 163.1480345 -36.62536563 -36.63011742 0.0005939734395 0.000295030191 0 5.206343555e-05 + 755 8 175.7133436 -37.50201799 -37.50782974 0.0007264689701 0.0001716294008 0 2.877944465e-05 + 756 8 187.4352249 -38.18666586 -38.19574518 0.00113491521 0.0001175308732 0 1.941788422e-05 + 757 8 235.9667545 -37.4450391 -37.44663736 0.0001997823932 9.085696566e-05 0 1.57648867e-05 + 758 8 188.7917546 -38.50931771 -38.51944094 0.001265404259 9.936125881e-05 0 1.586155376e-05 + 759 8 198.6797261 -38.54672586 -38.55319409 0.0008085285025 8.454888038e-05 0 1.462421847e-05 + 760 8 218.5738522 -38.2510991 -38.26396663 0.001608441496 6.740287313e-05 0 9.828201e-06 + 761 8 197.9237998 -38.50230621 -38.5080721 0.0007207366977 6.765619092e-05 0 1.055621755e-05 + 762 8 202.6115429 -38.26328507 -38.26933466 0.0007561991322 8.359954139e-05 0 1.519708136e-05 + 763 8 161.98975 -36.52381611 -36.530783 0.0008708607857 0.0003177930759 0 5.027858984e-05 + 764 8 192.1771401 -38.54692629 -38.55583708 0.001113848679 7.742349417e-05 0 1.295932528e-05 + 765 8 167.5395855 -37.13350655 -37.13792633 0.000552472521 7.492598247e-05 0 8.678013676e-06 + 766 8 169.0524849 -37.03521697 -37.03710464 0.0002359593183 0.0001334417549 0 2.003996311e-05 + 767 8 236.4569363 -37.52667697 -37.54088985 0.001776609924 8.22186692e-05 0 1.303315207e-05 + 768 8 182.4185299 -38.28059671 -38.29103906 0.001305293476 0.0001514956374 0 2.670496882e-05 + 769 8 190.3775792 -38.06492914 -38.05365894 0.001408774408 7.758680182e-05 0 1.271879023e-05 + 770 8 176.8166536 -38.06265153 -38.07517253 0.001565124503 0.0001663163649 0 3.068747392e-05 + 771 8 194.4023596 -38.66487556 -38.67858527 0.001713714137 8.661457775e-05 0 1.481500288e-05 + 772 8 229.8429753 -37.49601687 -37.49215139 0.0004831846072 6.333822081e-05 0 9.855296946e-06 + 773 8 205.2030871 -38.40357322 -38.40770728 0.000516757088 5.213076192e-05 0 7.682992692e-06 + 774 8 192.603993 -38.27014377 -38.27252129 0.0002971896696 7.38870335e-05 0 1.031445177e-05 + 775 8 199.8416718 -38.63634052 -38.64865823 0.001539713815 7.400080446e-05 0 1.295684572e-05 + 776 8 206.3467645 -38.1570327 -38.13954779 0.002185614008 6.871301367e-05 0 1.111787181e-05 + 777 8 189.698767 -38.15854028 -38.16755307 0.001126598319 9.645526289e-05 0 1.512379649e-05 + 778 8 199.5217211 -38.17311574 -38.14767289 0.003180355755 8.582818323e-05 0 1.420141524e-05 # aIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 779 216 5415.868678 -1039.942801 -1039.913414 0.0001360481698 0.88668008 1.017938253 0.00557537424 - 780 216 5415.868678 -1039.971812 -1039.940401 0.0001454212906 0.4342154723 0.4416147911 0.004763467127 - 781 216 5415.868678 -1039.978664 -1039.942313 0.0001682881848 0.3280854404 0.3740876674 0.005311652942 - 782 216 5415.868678 -1039.98283 -1039.948068 0.0001609351614 0.2491041922 0.220094134 0.00491712417 - 783 216 5415.868678 -1039.984572 -1039.950337 0.0001584960621 0.2315582559 0.1757734766 0.005419253053 - 784 216 5415.868678 -1039.985438 -1039.95188 0.0001553592869 0.2254240536 0.1165465795 0.004849216094 - 785 216 5415.868678 -1039.985832 -1039.952499 0.0001543192051 0.2334761445 0.1440125494 0.004880491582 - 786 216 5415.868678 -1039.986901 -1039.952996 0.0001569634185 0.2184727836 0.1072842068 0.004783673475 - 787 216 5415.868678 -1039.851495 -1039.962403 0.0005134629595 1.219749664 1.1595725 0.008734139644 - 788 216 5415.868678 -1039.897052 -1039.990461 0.0004324516067 0.7068015126 0.4417744661 0.007707159777 - 789 216 5415.868678 -1039.909055 -1039.988357 0.0003671379728 0.5587704598 0.3432431721 0.007955958254 - 790 216 5415.868678 -1039.91606 -1039.992099 0.0003520327484 0.514744561 0.2217566222 0.00795620545 - 791 216 5415.868678 -1039.92262 -1039.993394 0.0003276541743 0.4792694012 0.1853806847 0.00858152191 - 792 216 5415.868678 -1039.92407 -1039.993081 0.0003194959687 0.4734169397 0.2083624888 0.008744065326 - 793 216 5415.868678 -1039.942801 -1039.913414 0.0001360481698 0.88668008 1.017938253 0.00557537424 - 794 216 5415.868678 -1039.971812 -1039.940401 0.0001454212906 0.4342154723 0.4416147911 0.004763467127 - 795 216 5415.868678 -1039.978664 -1039.942313 0.0001682881848 0.3280854404 0.3740876674 0.005311652942 - 796 216 5415.868678 -1039.98283 -1039.948068 0.0001609351614 0.2491041922 0.220094134 0.00491712417 - 797 216 5415.868678 -1039.984572 -1039.950337 0.0001584960621 0.2315582559 0.1757734766 0.005419253053 - 798 216 5415.868678 -1039.985438 -1039.95188 0.0001553592869 0.2254240536 0.1165465795 0.004849216094 - 799 216 5415.868678 -1039.985832 -1039.952499 0.0001543192051 0.2334761445 0.1440125494 0.004880491582 - 800 216 5415.868678 -1039.986901 -1039.952996 0.0001569634185 0.2184727836 0.1072842068 0.004783673475 - 801 216 5415.868678 -1039.942801 -1039.913414 0.0001360481698 0.88668008 1.017938253 0.00557537424 - 802 216 5415.868678 -1039.971812 -1039.940401 0.0001454212906 0.4342154723 0.4416147911 0.004763467127 - 803 216 5415.868678 -1039.978664 -1039.942313 0.0001682881848 0.3280854404 0.3740876674 0.005311652942 - 804 216 5415.868678 -1039.98283 -1039.948068 0.0001609351614 0.2491041922 0.220094134 0.00491712417 - 805 216 5415.868678 -1039.984572 -1039.950337 0.0001584960621 0.2315582559 0.1757734766 0.005419253053 - 806 216 5415.868678 -1039.985438 -1039.95188 0.0001553592869 0.2254240536 0.1165465795 0.004849216094 - 807 216 5415.868678 -1039.985832 -1039.952499 0.0001543192051 0.2334761445 0.1440125494 0.004880491582 - 808 216 5415.868678 -1039.986901 -1039.952996 0.0001569634185 0.2184727836 0.1072842068 0.004783673475 - 809 216 5415.868678 -1039.946476 -1039.947071 2.753918135e-06 0.6989509413 0.7413807657 0.004733140508 - 810 216 5415.868678 -1039.965129 -1039.966695 7.251608088e-06 0.4373448635 0.4245499835 0.004585776569 - 811 216 5415.868678 -1039.975039 -1039.974893 6.727082162e-07 0.2494431887 0.2530880664 0.005551966611 - 812 216 5415.868678 -1039.976829 -1039.977291 2.142150022e-06 0.2227501797 0.129504055 0.004637037076 - 813 216 5415.868678 -1039.977472 -1039.977676 9.441735074e-07 0.217764684 0.1182526597 0.004463925244 - 814 216 5415.868678 -1039.978184 -1039.978139 2.075200282e-07 0.2079809731 0.07186824953 0.004546251828 - 815 216 5415.868678 -1039.978635 -1039.978057 2.676130505e-06 0.2047459843 0.08924101881 0.004970560568 - 816 216 5415.868678 -1039.979115 -1039.978138 4.520335184e-06 0.2013532485 0.06099855641 0.00485597522 - 817 216 5415.868678 -1039.979364 -1039.977959 6.50322907e-06 0.2012813095 0.06363151345 0.004828624147 - 818 216 5415.868678 -1039.893746 -1040.021046 0.0005893495793 0.7747124001 0.7322829425 0.006501020393 - 819 216 5415.868678 -1039.913311 -1040.03964 0.0005848566431 0.5390821187 0.4170669564 0.006454540985 - 820 216 5415.868678 -1039.92356 -1040.046627 0.0005697541367 0.4182661137 0.2544630439 0.006787134229 - 821 216 5415.868678 -1039.927299 -1040.048072 0.0005591347443 0.3784372803 0.1307610506 0.006377410177 - 822 216 5415.868678 -1039.929257 -1040.047681 0.0005482592507 0.3613690424 0.1384518274 0.006331807347 - 823 216 5415.868678 -1039.931319 -1040.048038 0.0005403645066 0.3507889008 0.08134266113 0.00654743186 - 824 216 5415.868678 -1039.932782 -1040.047773 0.0005323656436 0.3473609774 0.09315793582 0.006911288663 - 825 216 5415.868678 -1039.934328 -1040.047133 0.0005222415607 0.3423800774 0.06687219325 0.006818810226 - 826 216 5415.868678 -1039.936737 -1040.045233 0.0005023003717 0.3386018947 0.08595855114 0.006815046468 - 827 216 5415.868678 -1039.851495 -1039.962403 0.0005134629595 1.219749664 1.1595725 0.008734139644 - 828 216 5415.868678 -1039.897052 -1039.990461 0.0004324516067 0.7068015126 0.4417744661 0.007707159777 - 829 216 5415.868678 -1039.909055 -1039.988357 0.0003671379728 0.5587704598 0.3432431721 0.007955958254 - 830 216 5415.868678 -1039.91606 -1039.992099 0.0003520327484 0.514744561 0.2217566222 0.00795620545 - 831 216 5415.868678 -1039.92262 -1039.993394 0.0003276541743 0.4792694012 0.1853806847 0.00858152191 - 832 216 5415.868678 -1039.92407 -1039.993081 0.0003194959687 0.4734169397 0.2083624888 0.008744065326 + 779 216 5415.868678 -1039.810644 -1039.913414 0.0004757865669 0.7909020391 1.017938253 0.008877620997 + 780 216 5415.868678 -1039.834969 -1039.940401 0.0004881129229 0.4822068314 0.4416147911 0.006397066818 + 781 216 5415.868678 -1039.841664 -1039.942313 0.0004659711712 0.417446854 0.3740876674 0.006529912236 + 782 216 5415.868678 -1039.847258 -1039.948068 0.0004667119181 0.3369797918 0.220094134 0.006374913517 + 783 216 5415.868678 -1039.850764 -1039.950337 0.000460985996 0.2853281369 0.1757734766 0.006908735101 + 784 216 5415.868678 -1039.851674 -1039.95188 0.0004639185337 0.2824107326 0.1165465795 0.006438771617 + 785 216 5415.868678 -1039.852104 -1039.952499 0.000464792313 0.2915091539 0.1440125494 0.00621837422 + 786 216 5415.868678 -1039.853287 -1039.952996 0.0004616194518 0.279327709 0.1072842068 0.006290820018 + 787 216 5415.868678 -1039.719248 -1039.962403 0.001125715954 1.142080835 1.1595725 0.01185314505 + 788 216 5415.868678 -1039.758689 -1039.990461 0.001073019887 0.7589630964 0.4417744661 0.009896417845 + 789 216 5415.868678 -1039.769678 -1039.988357 0.001012401897 0.6588118379 0.3432431721 0.0105355394 + 790 216 5415.868678 -1039.777015 -1039.992099 0.0009957563638 0.6140432566 0.2217566222 0.01068447098 + 791 216 5415.868678 -1039.783784 -1039.993394 0.0009704154642 0.5769773226 0.1853806847 0.01120455326 + 792 216 5415.868678 -1039.785247 -1039.993081 0.0009621971323 0.5705998802 0.2083624888 0.01129813181 + 793 216 5415.868678 -1039.810644 -1039.913414 0.0004757865669 0.7909020391 1.017938253 0.008877620997 + 794 216 5415.868678 -1039.834969 -1039.940401 0.0004881129229 0.4822068314 0.4416147911 0.006397066818 + 795 216 5415.868678 -1039.841664 -1039.942313 0.0004659711712 0.417446854 0.3740876674 0.006529912236 + 796 216 5415.868678 -1039.847258 -1039.948068 0.0004667119181 0.3369797918 0.220094134 0.006374913517 + 797 216 5415.868678 -1039.850764 -1039.950337 0.000460985996 0.2853281369 0.1757734766 0.006908735101 + 798 216 5415.868678 -1039.851674 -1039.95188 0.0004639185337 0.2824107326 0.1165465795 0.006438771617 + 799 216 5415.868678 -1039.852104 -1039.952499 0.000464792313 0.2915091539 0.1440125494 0.00621837422 + 800 216 5415.868678 -1039.853287 -1039.952996 0.0004616194518 0.279327709 0.1072842068 0.006290820018 + 801 216 5415.868678 -1039.810644 -1039.913414 0.0004757865669 0.7909020391 1.017938253 0.008877620997 + 802 216 5415.868678 -1039.834969 -1039.940401 0.0004881129229 0.4822068314 0.4416147911 0.006397066818 + 803 216 5415.868678 -1039.841664 -1039.942313 0.0004659711712 0.417446854 0.3740876674 0.006529912236 + 804 216 5415.868678 -1039.847258 -1039.948068 0.0004667119181 0.3369797918 0.220094134 0.006374913517 + 805 216 5415.868678 -1039.850764 -1039.950337 0.000460985996 0.2853281369 0.1757734766 0.006908735101 + 806 216 5415.868678 -1039.851674 -1039.95188 0.0004639185337 0.2824107326 0.1165465795 0.006438771617 + 807 216 5415.868678 -1039.852104 -1039.952499 0.000464792313 0.2915091539 0.1440125494 0.00621837422 + 808 216 5415.868678 -1039.853287 -1039.952996 0.0004616194518 0.279327709 0.1072842068 0.006290820018 + 809 216 5415.868678 -1039.819268 -1039.947071 0.0005916813764 0.624872452 0.7413807657 0.00725775396 + 810 216 5415.868678 -1039.834597 -1039.966695 0.0006115676979 0.443875923 0.4245499835 0.006125317476 + 811 216 5415.868678 -1039.843661 -1039.974893 0.0006075557497 0.3153775525 0.2530880664 0.006828132741 + 812 216 5415.868678 -1039.845753 -1039.977291 0.0006089744399 0.2846087938 0.129504055 0.006137807253 + 813 216 5415.868678 -1039.846557 -1039.977676 0.0006070304619 0.2744068325 0.1182526597 0.006046776886 + 814 216 5415.868678 -1039.846982 -1039.978139 0.0006072104553 0.2699716365 0.07186824953 0.006070983728 + 815 216 5415.868678 -1039.847125 -1039.978057 0.0006061667646 0.2714178895 0.08924101881 0.006452667576 + 816 216 5415.868678 -1039.847295 -1039.978138 0.000605757457 0.2723859415 0.06099855641 0.006417255303 + 817 216 5415.868678 -1039.847277 -1039.977959 0.0006050105385 0.275477477 0.06363151345 0.006424634984 + 818 216 5415.868678 -1039.769189 -1040.021046 0.001166002186 0.6108287682 0.7322829425 0.008792704929 + 819 216 5415.868678 -1039.780167 -1040.03964 0.001201264672 0.4937953507 0.4170669564 0.008448518871 + 820 216 5415.868678 -1039.782337 -1040.046627 0.001223564315 0.5246552258 0.2544630439 0.009209959098 + 821 216 5415.868678 -1039.784801 -1040.048072 0.001218847384 0.5065156934 0.1307610506 0.008805721148 + 822 216 5415.868678 -1039.7859 -1040.047681 0.00121194936 0.5004771339 0.1384518274 0.008649317586 + 823 216 5415.868678 -1039.786297 -1040.048038 0.001211763549 0.5175266738 0.08134266113 0.008734707974 + 824 216 5415.868678 -1039.786283 -1040.047773 0.001210602895 0.5361869622 0.09315793582 0.008934266115 + 825 216 5415.868678 -1039.787694 -1040.047133 0.001201103558 0.5319200838 0.06687219325 0.008900714328 + 826 216 5415.868678 -1039.789841 -1040.045233 0.001182371712 0.5279426576 0.08595855114 0.009012427133 + 827 216 5415.868678 -1039.719248 -1039.962403 0.001125715954 1.142080835 1.1595725 0.01185314505 + 828 216 5415.868678 -1039.758689 -1039.990461 0.001073019887 0.7589630964 0.4417744661 0.009896417845 + 829 216 5415.868678 -1039.769678 -1039.988357 0.001012401897 0.6588118379 0.3432431721 0.0105355394 + 830 216 5415.868678 -1039.777015 -1039.992099 0.0009957563638 0.6140432566 0.2217566222 0.01068447098 + 831 216 5415.868678 -1039.783784 -1039.993394 0.0009704154642 0.5769773226 0.1853806847 0.01120455326 + 832 216 5415.868678 -1039.785247 -1039.993081 0.0009621971323 0.5705998802 0.2083624888 0.01129813181 # aP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 833 216 5415.868678 -1045.22947 -1045.371605 0.0006580286184 0.3323741269 0.2056122414 0.00658168525 - 834 216 5415.868678 -1045.248307 -1045.387251 0.0006432562015 0.4805531314 0.5634887309 0.008312932893 - 835 216 5415.868678 -1045.230703 -1045.372662 0.0006572182621 0.3062476371 0.1267534799 0.006426506776 - 836 216 5415.868678 -1045.231915 -1045.3726 0.0006513177146 0.2813763415 0.1260010575 0.006729891533 - 837 216 5415.868678 -1045.232526 -1045.373362 0.0006520185131 0.2758287221 0.1115001942 0.006522979431 - 838 216 5415.868678 -1045.234191 -1045.374601 0.0006500480893 0.2902960863 0.200863598 0.006490126951 - 839 216 5415.868678 -1045.234731 -1045.374654 0.0006477909989 0.3067069922 0.2537893242 0.006698934286 - 840 216 5415.868678 -1045.235111 -1045.375055 0.0006478859869 0.3097144956 0.2678066546 0.006665192632 - 841 216 5415.868678 -1045.236388 -1045.37638 0.0006481121731 0.3221992113 0.3115796338 0.006603306691 - 842 216 5415.868678 -1045.239547 -1045.37952 0.0006480211182 0.3621928306 0.399180933 0.007010975921 - 843 216 5415.868678 -875.2186124 -875.1039748 0.000530729881 21.84452182 21.65242249 0.07421035666 - 844 216 5415.868678 -891.2974163 -891.3737103 0.0003532128429 14.93917395 15.02942454 0.06678751867 - 845 216 5415.868678 -1045.761257 -1045.918791 0.0007293256535 0.1250375988 0.08711264222 0.002540436094 - 846 216 5415.868678 -1045.761502 -1045.91902 0.0007292516192 0.1180361188 0.05122783398 0.002115109349 - 847 216 5415.868678 -1045.761636 -1045.919073 0.0007288749809 0.1155687945 0.051086047 0.002113054539 - 848 216 5415.868678 -1045.76183 -1045.919187 0.0007285054393 0.1125874835 0.03946791996 0.002104627868 - 849 216 5415.868678 -1045.762213 -1045.919279 0.0007271580437 0.1126745568 0.05102014202 0.002545992216 - 850 216 5415.868678 -1045.762358 -1045.919343 0.000726784023 0.1122793017 0.03612120006 0.002347021401 - 851 216 5415.868678 -1045.762513 -1045.919359 0.0007261386427 0.1141568333 0.02945396537 0.002199859248 - 852 216 5415.868678 -1045.762638 -1045.919408 0.0007257857189 0.109203676 0.01787469703 0.00219189459 - 853 216 5415.868678 -1045.762781 -1045.919437 0.0007252572967 0.1035001188 0.01385266321 0.002186923826 + 833 216 5415.868678 -1045.065237 -1045.371605 0.001418370074 0.8011827975 0.2056122414 0.01076526465 + 834 216 5415.868678 -1045.071956 -1045.387251 0.001459698793 0.6615325231 0.5634887309 0.01282345702 + 835 216 5415.868678 -1045.070877 -1045.372662 0.001397149932 0.7256369713 0.1267534799 0.01087043417 + 836 216 5415.868678 -1045.076609 -1045.3726 0.00137033095 0.6411020587 0.1260010575 0.01128183282 + 837 216 5415.868678 -1045.078594 -1045.373362 0.001364665378 0.6149723911 0.1115001942 0.01106033455 + 838 216 5415.868678 -1045.082023 -1045.374601 0.001354528335 0.5610950265 0.200863598 0.0106963318 + 839 216 5415.868678 -1045.082296 -1045.374654 0.001353508745 0.5533658024 0.2537893242 0.01066799452 + 840 216 5415.868678 -1045.082346 -1045.375055 0.001355135062 0.5495833183 0.2678066546 0.01067179427 + 841 216 5415.868678 -1045.082222 -1045.37638 0.001361843041 0.5425411691 0.3115796338 0.01067403399 + 842 216 5415.868678 -1045.080637 -1045.37952 0.001383714639 0.5509412215 0.399180933 0.01098606129 + 843 216 5415.868678 -875.3019787 -875.1039748 0.0009166848205 22.55026704 21.65242249 0.1134566256 + 844 216 5415.868678 -891.5587943 -891.3737103 0.0008568704952 14.33898347 15.02942454 0.1413271803 + 845 216 5415.868678 -1045.589053 -1045.918791 0.001526565082 0.2546208844 0.08711264222 0.005239305896 + 846 216 5415.868678 -1045.589519 -1045.91902 0.001525469197 0.2392037486 0.05122783398 0.005238090696 + 847 216 5415.868678 -1045.589801 -1045.919073 0.001524407726 0.2294435805 0.051086047 0.005328222173 + 848 216 5415.868678 -1045.589964 -1045.919187 0.00152418416 0.2253017083 0.03946791996 0.005225366613 + 849 216 5415.868678 -1045.590216 -1045.919279 0.001523441838 0.2189519452 0.05102014202 0.00512629644 + 850 216 5415.868678 -1045.590342 -1045.919343 0.001523153797 0.2154320509 0.03612120006 0.005027088157 + 851 216 5415.868678 -1045.590457 -1045.919359 0.001522694831 0.2116925704 0.02945396537 0.004959816538 + 852 216 5415.868678 -1045.590482 -1045.919408 0.001522803801 0.2109244047 0.01787469703 0.005033824487 + 853 216 5415.868678 -1045.590491 -1045.919437 0.001522899309 0.2106636201 0.01385266321 0.005124193707 # aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 854 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 - 855 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 - 856 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 - 857 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 - 858 216 5415.868678 -1042.569411 -1042.750729 0.0008394356153 0.4304067888 0.154138691 0.01049035105 - 859 216 5415.868678 -1042.570746 -1042.751675 0.0008376365908 0.4219609105 0.1271175868 0.01070216641 - 860 216 5415.868678 -1042.571451 -1042.752367 0.0008375723561 0.4181731884 0.07123730969 0.01048081711 - 861 216 5415.868678 -1042.571855 -1042.752493 0.0008362902638 0.4178429372 0.08295995956 0.0105196038 - 862 216 5415.868678 -1042.572376 -1042.752825 0.0008354115479 0.4135973753 0.05721258148 0.0106937817 - 863 216 5415.868678 -1042.572811 -1042.752919 0.0008338293359 0.4106195245 0.06234967692 0.0109292822 - 864 216 5415.868678 -1042.529496 -1042.707856 0.0008257421727 1.034304259 1.124941462 0.01080392776 - 865 216 5415.868678 -1042.57239 -1042.753184 0.000837008821 0.4162148624 0.03353359845 0.01066847871 - 866 216 5415.868678 -1042.562795 -1042.744782 0.0008425348988 0.5150253898 0.3864978695 0.01047130859 - 867 216 5415.868678 -1042.566894 -1042.7478 0.0008375278309 0.4626725443 0.2784465482 0.01089418105 - 868 216 5415.868678 -1042.569411 -1042.750729 0.0008394356153 0.4304067888 0.154138691 0.01049035105 - 869 216 5415.868678 -1042.570746 -1042.751675 0.0008376365908 0.4219609105 0.1271175868 0.01070216641 - 870 216 5415.868678 -1042.571451 -1042.752367 0.0008375723561 0.4181731884 0.07123730969 0.01048081711 - 871 216 5415.868678 -1042.571855 -1042.752493 0.0008362902638 0.4178429372 0.08295995956 0.0105196038 - 872 216 5415.868678 -1042.572376 -1042.752825 0.0008354115479 0.4135973753 0.05721258148 0.0106937817 - 873 216 5415.868678 -1042.572811 -1042.752919 0.0008338293359 0.4106195245 0.06234967692 0.0109292822 + 854 216 5415.868678 -1042.27089 -1042.707856 0.002022992477 1.251102028 1.124941462 0.01623993105 + 855 216 5415.868678 -1042.324133 -1042.753184 0.001986344325 0.7064813024 0.03353359845 0.0168269805 + 856 216 5415.868678 -1042.310725 -1042.744782 0.002009525256 0.8301447179 0.3864978695 0.01605314581 + 857 216 5415.868678 -1042.319122 -1042.7478 0.001984620491 0.7352771771 0.2784465482 0.0171560637 + 858 216 5415.868678 -1042.321582 -1042.750729 0.001986793446 0.7193992334 0.154138691 0.01680963495 + 859 216 5415.868678 -1042.322636 -1042.751675 0.001986293032 0.7196416437 0.1271175868 0.01672148576 + 860 216 5415.868678 -1042.323531 -1042.752367 0.001985350639 0.7157097062 0.07123730969 0.01674588978 + 861 216 5415.868678 -1042.324043 -1042.752493 0.001983566928 0.7149784256 0.08295995956 0.01685085825 + 862 216 5415.868678 -1042.324679 -1042.752825 0.001982157652 0.7068554096 0.05721258148 0.0169100405 + 863 216 5415.868678 -1042.325226 -1042.752919 0.001980058667 0.6984987004 0.06234967692 0.01703848069 + 864 216 5415.868678 -1042.27089 -1042.707856 0.002022992477 1.251102028 1.124941462 0.01623993105 + 865 216 5415.868678 -1042.324133 -1042.753184 0.001986344325 0.7064813024 0.03353359845 0.0168269805 + 866 216 5415.868678 -1042.310725 -1042.744782 0.002009525256 0.8301447179 0.3864978695 0.01605314581 + 867 216 5415.868678 -1042.319122 -1042.7478 0.001984620491 0.7352771771 0.2784465482 0.0171560637 + 868 216 5415.868678 -1042.321582 -1042.750729 0.001986793446 0.7193992334 0.154138691 0.01680963495 + 869 216 5415.868678 -1042.322636 -1042.751675 0.001986293032 0.7196416437 0.1271175868 0.01672148576 + 870 216 5415.868678 -1042.323531 -1042.752367 0.001985350639 0.7157097062 0.07123730969 0.01674588978 + 871 216 5415.868678 -1042.324043 -1042.752493 0.001983566928 0.7149784256 0.08295995956 0.01685085825 + 872 216 5415.868678 -1042.324679 -1042.752825 0.001982157652 0.7068554096 0.05721258148 0.0169100405 + 873 216 5415.868678 -1042.325226 -1042.752919 0.001980058667 0.6984987004 0.06234967692 0.01703848069 # iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 874 217 5415.868678 -1044.25563 -1044.368209 0.0005187979692 1.504213668 1.590246474 0.008494990556 - 875 217 5415.868678 -1044.301637 -1044.41869 0.0005394141899 0.3548887945 0.04093255819 0.009002040055 - 876 217 5415.868678 -1044.301834 -1044.418765 0.0005388492119 0.3540880192 0.03129665068 0.008958325247 - 877 217 5415.868678 -1044.298172 -1044.415602 0.0005411536903 0.4295825526 0.3219369032 0.009319394725 - 878 217 5415.868678 -1044.298982 -1044.417297 0.0005452291688 0.381464612 0.1309562771 0.008806172759 - 879 217 5415.868678 -1044.299719 -1044.417879 0.0005445154192 0.3711415322 0.08456632131 0.008887444657 - 880 217 5415.868678 -1044.300496 -1044.41819 0.0005423684231 0.3615266585 0.05834004719 0.009121437341 - 881 217 5415.868678 -1044.30071 -1044.418353 0.0005421340543 0.3600027348 0.03210812629 0.008955424678 - 882 217 5415.868678 -1044.300814 -1044.418397 0.0005418559276 0.3599958731 0.03769394437 0.008833983432 - 883 217 5415.868678 -1044.301021 -1044.418504 0.0005413945154 0.3584244052 0.03139040994 0.008869690071 - 884 217 5415.868678 -1044.301526 -1044.41864 0.0005396932837 0.3556903223 0.04872803704 0.009009969648 - 885 217 5415.868678 -1044.548356 -1044.709392 0.0007421005554 0.9327065451 0.9751257662 0.01031147044 - 886 217 5415.868678 -1044.572642 -1044.737893 0.0007615241175 0.506029289 0.3531211174 0.008999999692 - 887 217 5415.868678 -1044.574445 -1044.7396 0.0007610837931 0.4897922498 0.3683173175 0.009082197657 - 888 217 5415.868678 -1044.578928 -1044.744346 0.0007622924439 0.4126199714 0.1556555709 0.00906506298 - 889 217 5415.868678 -1044.58015 -1044.745134 0.0007602985474 0.400530369 0.1334004578 0.009216965768 - 890 217 5415.868678 -1044.58073 -1044.745909 0.0007611969793 0.4001873073 0.07807150022 0.009117239627 - 891 217 5415.868678 -1044.580925 -1044.746182 0.0007615522115 0.4089107976 0.07664864454 0.009100420983 - 892 217 5415.868678 -1045.195317 -1045.289392 0.0004335281722 0.3946937096 0.1544435002 0.008784780218 - 893 217 5415.868678 -1045.195093 -1045.290273 0.0004386179512 0.3850073013 0.09249652649 0.008229504638 - 894 217 5415.868678 -1045.19471 -1045.29058 0.0004417967929 0.3791961464 0.1043850086 0.008100753725 - 895 217 5415.868678 -1045.195007 -1045.291072 0.0004426984769 0.3737370903 0.07778684432 0.008101178707 - 896 217 5415.868678 -1045.195251 -1045.291378 0.00044298253 0.3707417586 0.08875913387 0.008179300443 - 897 217 5415.868678 -1045.195622 -1045.291838 0.0004433899084 0.3792080767 0.05687541319 0.008260165297 - 898 217 5415.868678 -1045.19573 -1045.291966 0.0004434818085 0.3915790549 0.06699555054 0.00840894598 - 899 217 5415.868678 -1045.196345 -1045.292279 0.0004420925627 0.3928224049 0.04065622818 0.008427032213 - 900 217 5415.868678 -1044.989941 -1045.129497 0.0006431113215 0.7616745679 0.7578153703 0.0117960126 - 901 217 5415.868678 -1045.000535 -1045.146191 0.0006712245141 0.5073076033 0.2651785197 0.01101728383 - 902 217 5415.868678 -1045.000613 -1045.147154 0.0006752998136 0.5118207672 0.272664719 0.0109257954 - 903 217 5415.868678 -1045.002144 -1045.150105 0.0006818485377 0.4975954176 0.1577057675 0.01063931757 - 904 217 5415.868678 -1045.00309 -1045.151247 0.0006827514492 0.493510331 0.1509006587 0.01087160129 - 905 217 5415.868678 -1044.828402 -1045.041747 0.0009831558408 1.139207002 0.9639030481 0.009822760716 - 906 217 5415.868678 -1044.854241 -1045.064022 0.0009667316703 0.5759366052 0.4678250268 0.009154181434 - 907 217 5415.868678 -1044.854399 -1045.064022 0.0009660084537 0.5847320561 0.4885069345 0.009145333405 - 908 217 5415.868678 -1044.86135 -1045.071225 0.0009671654314 0.4307276933 0.1976647031 0.009097306033 - 909 217 5415.868678 -1044.862319 -1045.071961 0.0009660904013 0.4182737965 0.1735815301 0.009284008745 - 910 217 5415.868678 -1044.828402 -1045.041747 0.0009831558408 1.139207002 0.9639030481 0.009822760716 - 911 217 5415.868678 -1044.854241 -1045.064022 0.0009667316703 0.5759366052 0.4678250268 0.009154181434 - 912 217 5415.868678 -1044.854399 -1045.064022 0.0009660084537 0.5847320561 0.4885069345 0.009145333405 - 913 217 5415.868678 -1044.86135 -1045.071225 0.0009671654314 0.4307276933 0.1976647031 0.009097306033 - 914 217 5415.868678 -1044.862319 -1045.071961 0.0009660904013 0.4182737965 0.1735815301 0.009284008745 + 874 217 5415.868678 -1044.184743 -1044.368209 0.0008454650783 1.828402508 1.590246474 0.01172765685 + 875 217 5415.868678 -1044.235814 -1044.41869 0.0008427460362 0.4687641043 0.04093255819 0.01230527599 + 876 217 5415.868678 -1044.236038 -1044.418765 0.00084206063 0.4722561619 0.03129665068 0.0123603417 + 877 217 5415.868678 -1044.231472 -1044.415602 0.0008485245156 0.5462606548 0.3219369032 0.01236156157 + 878 217 5415.868678 -1044.233458 -1044.417297 0.0008471841354 0.4708331759 0.1309562771 0.0121415523 + 879 217 5415.868678 -1044.233967 -1044.417879 0.0008475235245 0.4679641222 0.08456632131 0.01216625865 + 880 217 5415.868678 -1044.234483 -1044.41819 0.0008465754236 0.4676022507 0.05834004719 0.01221268509 + 881 217 5415.868678 -1044.234656 -1044.418353 0.0008465316786 0.4698925295 0.03210812629 0.01223121179 + 882 217 5415.868678 -1044.234727 -1044.418397 0.0008464044069 0.4725562528 0.03769394437 0.01223242853 + 883 217 5415.868678 -1044.234997 -1044.418504 0.0008456537744 0.4710462197 0.03139040994 0.01223289485 + 884 217 5415.868678 -1044.235689 -1044.41864 0.0008430917616 0.4676713544 0.04872803704 0.01227387612 + 885 217 5415.868678 -1044.175041 -1044.709392 0.002462448665 0.8913992771 0.9751257662 0.01237014506 + 886 217 5415.868678 -1044.195525 -1044.737893 0.002499392769 0.5665449013 0.3531211174 0.01289089982 + 887 217 5415.868678 -1044.196928 -1044.7396 0.00250079073 0.5478316314 0.3683173175 0.013575948 + 888 217 5415.868678 -1044.195116 -1044.744346 0.002531013115 0.5529264229 0.1556555709 0.01330189331 + 889 217 5415.868678 -1044.193535 -1044.745134 0.002541934692 0.5669557437 0.1334004578 0.0135286204 + 890 217 5415.868678 -1044.192456 -1044.745909 0.002550473991 0.5802096018 0.07807150022 0.01322607867 + 891 217 5415.868678 -1044.191106 -1044.746182 0.002557955085 0.59603715 0.07664864454 0.01298175319 + 892 217 5415.868678 -1045.030901 -1045.289392 0.001191205327 0.770057512 0.1544435002 0.01614497527 + 893 217 5415.868678 -1045.031899 -1045.290273 0.001190662182 0.7694422186 0.09249652649 0.01631315639 + 894 217 5415.868678 -1045.032654 -1045.29058 0.001188600152 0.7731499298 0.1043850086 0.01653686526 + 895 217 5415.868678 -1045.034102 -1045.291072 0.001184193045 0.769901921 0.07778684432 0.01643398616 + 896 217 5415.868678 -1045.036171 -1045.291378 0.001176070159 0.7671255424 0.08875913387 0.01629275476 + 897 217 5415.868678 -1045.038112 -1045.291838 0.001169244672 0.7655007984 0.05687541319 0.0161189012 + 898 217 5415.868678 -1045.039305 -1045.291966 0.001164334771 0.7655094603 0.06699555054 0.01603427036 + 899 217 5415.868678 -1045.041637 -1045.292279 0.001155035753 0.7572024413 0.04065622818 0.01618923988 + 900 217 5415.868678 -1044.902894 -1045.129497 0.001044249754 1.016839085 0.7578153703 0.01550955898 + 901 217 5415.868678 -1044.916853 -1045.146191 0.001056859098 0.7978988179 0.2651785197 0.01539208885 + 902 217 5415.868678 -1044.917594 -1045.147154 0.001057876636 0.7990164255 0.272664719 0.015433689 + 903 217 5415.868678 -1044.920104 -1045.150105 0.001059912251 0.7910800365 0.1577057675 0.01537495497 + 904 217 5415.868678 -1044.921805 -1045.151247 0.001057335714 0.7908373699 0.1509006587 0.01545120428 + 905 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 + 906 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 0.01360688623 + 907 217 5415.868678 -1044.59177 -1045.064022 0.002176277806 0.7300708819 0.4885069345 0.01370276088 + 908 217 5415.868678 -1044.595861 -1045.071225 0.002190618463 0.6884381408 0.1976647031 0.01389000048 + 909 217 5415.868678 -1044.595909 -1045.071961 0.002193786891 0.695858181 0.1735815301 0.01415757123 + 910 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 + 911 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 0.01360688623 + 912 217 5415.868678 -1044.59177 -1045.064022 0.002176277806 0.7300708819 0.4885069345 0.01370276088 + 913 217 5415.868678 -1044.595861 -1045.071225 0.002190618463 0.6884381408 0.1976647031 0.01389000048 + 914 217 5415.868678 -1044.595909 -1045.071961 0.002193786891 0.695858181 0.1735815301 0.01415757123 # iP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 915 217 5415.868678 -1047.887378 -1047.962871 0.0003478941424 0.3065641792 0.1666941805 0.00650326242 - 916 217 5415.868678 -1047.887904 -1047.963557 0.0003486323355 0.2590511058 0.062384911 0.0065510839 - 917 217 5415.868678 -1047.887877 -1047.963554 0.0003487436602 0.2645500881 0.06583336322 0.006574536491 - 918 217 5415.868678 -1047.887996 -1047.963727 0.0003489926532 0.2576715256 0.04913103115 0.006582794294 - 919 217 5415.868678 -1047.887982 -1047.96383 0.0003495293104 0.2648869295 0.06683339966 0.006613397055 - 920 217 5415.868678 -1047.888053 -1047.963947 0.0003497394366 0.2619285225 0.05616451051 0.006641114193 - 921 217 5415.868678 -1047.888093 -1047.964084 0.0003501875833 0.2576253858 0.04961047584 0.00670223517 - 922 217 5415.868678 -1048.020211 -1048.121118 0.0004650071545 0.284782902 0.2809369675 0.00665920172 - 923 217 5415.868678 -1048.024598 -1048.125913 0.0004668870583 0.2338313976 0.06774237004 0.005611700034 - 924 217 5415.868678 -1048.025035 -1048.126029 0.0004654121388 0.2327075573 0.08499741858 0.005694166473 - 925 217 5415.868678 -1048.021886 -1048.12339 0.0004677596241 0.2516432202 0.1577884027 0.006032480002 - 926 217 5415.868678 -1048.022024 -1048.123456 0.0004674246985 0.2512097699 0.1781628968 0.006109384759 - 927 217 5415.868678 -1048.022928 -1048.124344 0.0004673553362 0.2358246639 0.09111081152 0.005953538127 - 928 217 5415.868678 -1048.022974 -1048.124351 0.0004671740697 0.2357817639 0.09792675782 0.005989333545 - 929 217 5415.868678 -1048.023466 -1048.124774 0.000466857957 0.2302688297 0.07568275 0.006035192273 - 930 217 5415.868678 -1048.024019 -1048.125116 0.0004658846404 0.2255927037 0.07452922015 0.006253159659 - 931 217 5415.868678 -1048.024197 -1048.125451 0.0004666088093 0.2266281728 0.05461869489 0.006080411658 - 932 217 5415.868678 -1048.024347 -1048.125749 0.0004672882575 0.2356177869 0.08069659617 0.005658515137 - 933 217 5415.868678 -1048.503621 -1048.650761 0.0006780661612 0.3536044597 0.2177323323 0.006768207201 - 934 217 5415.868678 -1048.504318 -1048.651819 0.0006797266128 0.2960062071 0.09934669065 0.006360638616 - 935 217 5415.868678 -1048.504293 -1048.651815 0.0006798248054 0.3003400927 0.1011917514 0.006364119944 - 936 217 5415.868678 -1048.504715 -1048.652225 0.0006797674462 0.2870842341 0.07297778791 0.006296586547 - 937 217 5415.868678 -1048.505102 -1048.652465 0.0006790917512 0.281466346 0.09805056398 0.006259724667 - 938 217 5415.868678 -1048.505522 -1048.6528 0.0006787028766 0.2758194887 0.07826885322 0.006295554361 - 939 217 5415.868678 -1048.498065 -1048.646292 0.0006830715468 0.3477705668 0.2128658241 0.006821507359 - 940 217 5415.868678 -1048.498668 -1048.64733 0.0006850764148 0.3141077733 0.09943664187 0.006652143137 - 941 217 5415.868678 -1048.49864 -1048.647328 0.0006851946004 0.3186693797 0.1036313663 0.006669299447 - 942 217 5415.868678 -1048.499085 -1048.647762 0.000685150942 0.3061319656 0.07611764095 0.006569882977 - 943 217 5415.868678 -1048.499525 -1048.648045 0.0006844218497 0.3010953903 0.1081873822 0.006485438085 - 944 217 5415.868678 -1048.499951 -1048.648374 0.0006839777597 0.2956603837 0.09237285975 0.006534409557 - 945 217 5415.868678 -1047.996183 -1048.20699 0.0009714602631 0.3890567053 0.2151057956 0.007502395702 - 946 217 5415.868678 -1048.001234 -1048.210499 0.0009643568184 0.2970363432 0.02549285035 0.00754004398 - 947 217 5415.868678 -1047.998398 -1048.208565 0.0009685142544 0.3323183221 0.1244230481 0.007655202071 - 948 217 5415.868678 -1047.999678 -1048.208999 0.0009646099362 0.3057173663 0.1167395518 0.008095350658 - 949 217 5415.868678 -1048.000271 -1048.209563 0.0009644791624 0.300161308 0.07604204528 0.007738512656 - 950 217 5415.868678 -1048.00074 -1048.20979 0.0009633672646 0.2974447735 0.07088630399 0.007377284174 - 951 217 5415.868678 -1048.001031 -1048.210046 0.0009632031994 0.2926905844 0.04610705322 0.007529338798 - 952 217 5415.868678 -1048.001176 -1048.210101 0.0009627871056 0.2930672401 0.05938067539 0.007727060886 - 953 217 5415.868678 -1048.001197 -1048.210298 0.0009635974778 0.2942255997 0.0418114201 0.007614829327 - 954 217 5415.868678 -1048.001162 -1048.210352 0.0009640087874 0.295883241 0.04570540702 0.007571838006 - 955 217 5415.868678 -1046.95709 -1046.891795 0.0003008987408 0.1567183603 0.1700518373 0.003878491907 - 956 217 5415.868678 -1046.960862 -1046.896057 0.0002986380941 0.1386713399 0.02034620982 0.003013960514 - 957 217 5415.868678 -1046.96102 -1046.89605 0.0002994012328 0.138671547 0.02580251953 0.003052922175 - 958 217 5415.868678 -1046.957033 -1046.892878 0.0002956453273 0.1659879034 0.1187286726 0.003538823029 - 959 217 5415.868678 -1046.956849 -1046.893467 0.0002920823435 0.1891628865 0.1479406956 0.003253064509 - 960 217 5415.868678 -1046.957702 -1046.894322 0.0002920732484 0.1709846709 0.1167119712 0.003086984919 - 961 217 5415.868678 -1046.959715 -1046.895491 0.000295962132 0.1497237377 0.08258878379 0.00323816107 - 962 217 5415.868678 -1046.960294 -1046.895856 0.0002969473712 0.1395246862 0.04173884989 0.00302156175 - 963 217 5415.868678 -1046.960467 -1046.895895 0.0002975703509 0.1372401543 0.04118416521 0.002964599079 - 964 217 5415.868678 -1046.960609 -1046.895999 0.0002977456115 0.1378171423 0.02244058595 0.003000280915 - 965 217 5415.868678 -1046.960684 -1046.896018 0.0002980010078 0.1393014426 0.02951170575 0.003009046789 - 966 217 5415.868678 -1047.88747 -1047.962887 0.000347543036 0.2912663985 0.1640326518 0.006332693206 - 967 217 5415.868678 -1047.88799 -1047.963621 0.0003485315988 0.2556905994 0.06859171758 0.006392543495 - 968 217 5415.868678 -1047.887945 -1047.963624 0.0003487504384 0.2657134759 0.07541819671 0.006429413097 - 969 217 5415.868678 -1047.888127 -1047.963809 0.0003487685762 0.2540056876 0.05603855868 0.006395279715 - 970 217 5415.868678 -1047.88817 -1047.963984 0.0003493742798 0.256215259 0.07159590343 0.006442253742 - 971 217 5415.868678 -1047.888272 -1047.964158 0.0003497056364 0.2517431474 0.05239334705 0.006466285912 - 972 217 5415.868678 -1047.888302 -1047.964298 0.0003502158808 0.247636261 0.04998721177 0.006535029669 - 973 217 5415.868678 -1047.995717 -1048.207636 0.000976582529 0.3862075209 0.2107035176 0.007392906079 - 974 217 5415.868678 -1048.000704 -1048.210544 0.0009670032671 0.3002076402 0.02276257474 0.007495507684 - 975 217 5415.868678 -1048.000795 -1048.210581 0.0009667542588 0.3025938878 0.0347022053 0.007483417125 - 976 217 5415.868678 -1047.997895 -1048.20913 0.0009734322362 0.3335301005 0.1138751307 0.007624628572 - 977 217 5415.868678 -1047.999039 -1048.209503 0.000969881143 0.3109423732 0.1048268015 0.007992815065 - 978 217 5415.868678 -1047.999676 -1048.209977 0.0009691291517 0.3049690121 0.06440798169 0.00772499346 - 979 217 5415.868678 -1048.000501 -1048.210069 0.0009657469178 0.3008371297 0.09181000988 0.007321183492 - 980 217 5415.868678 -1048.000839 -1048.210334 0.0009654140762 0.2912492529 0.0472477842 0.007788733052 - 981 217 5415.868678 -1048.000824 -1048.210341 0.0009655162544 0.2917568459 0.04343080238 0.007748222421 - 982 217 5415.868678 -1048.000713 -1048.210453 0.0009665417075 0.2958030582 0.02592953378 0.007619376695 - 983 217 5415.868678 -1048.000608 -1048.210475 0.0009671250575 0.299190944 0.03036606273 0.007538587595 - 984 217 5415.868678 -1047.525033 -1047.556397 0.0001445359646 0.3848428521 0.2219852875 0.008005692502 - 985 217 5415.868678 -1047.529353 -1047.558337 0.0001335661298 0.3493153833 0.02097634267 0.007467340952 - 986 217 5415.868678 -1047.529608 -1047.558346 0.0001324313122 0.3496628495 0.02774914188 0.007492250112 - 987 217 5415.868678 -1047.525694 -1047.557624 0.0001471416342 0.3582791456 0.06408359988 0.00752788376 - 988 217 5415.868678 -1047.525686 -1047.557624 0.000147180539 0.3588011396 0.06428820445 0.007546260578 - 989 217 5415.868678 -1047.526004 -1047.557789 0.000146476739 0.3571825866 0.04599249524 0.007446073485 - 990 217 5415.868678 -1047.526423 -1047.557881 0.0001449678237 0.3575737078 0.0604720343 0.007374158637 - 991 217 5415.868678 -1047.526914 -1047.558001 0.0001432536876 0.3547879807 0.04955803213 0.007416794669 - 992 217 5415.868678 -1047.528277 -1047.558168 0.0001377469603 0.3476928299 0.03898771179 0.007524550545 - 993 217 5415.868678 -1047.528571 -1047.558246 0.0001367485124 0.3481071597 0.02526134694 0.007488787754 - 994 217 5415.868678 -1047.528926 -1047.558285 0.0001352949251 0.3493177908 0.03121301858 0.007441143415 - 995 217 5415.868678 -1047.376632 -1047.199833 0.0008147425946 0.2846476412 0.1094295726 0.005405084978 - 996 217 5415.868678 -1047.377831 -1047.200383 0.0008177362811 0.2610483088 0.0725054687 0.005420036386 - 997 217 5415.868678 -1047.379481 -1047.200815 0.0008233493952 0.2269436875 0.06576947468 0.005564179619 - 998 217 5415.868678 -1047.380072 -1047.201052 0.000824974918 0.2203099116 0.04258302345 0.005677832662 - 999 217 5415.868678 -1047.380746 -1047.201187 0.0008274588423 0.2140133593 0.04583802548 0.005843582874 - 1000 217 5415.868678 -1047.380961 -1047.201282 0.0008280128613 0.2161875707 0.0222291738 0.005610019052 - 1001 217 5415.868678 -1047.381053 -1047.201287 0.0008284152124 0.2183461829 0.02343844764 0.005488672572 - 1002 217 5415.868678 -1047.38123 -1047.201326 0.0008290516139 0.2156199537 0.01731841477 0.005562796381 - 1003 217 5415.868678 -1047.381493 -1047.20132 0.000830291979 0.2118044923 0.03172999738 0.00583111253 - 1004 217 5415.868678 -1048.240055 -1048.350803 0.0005103567329 0.6949682005 0.3293338275 0.009793557103 - 1005 217 5415.868678 -1048.245542 -1048.353641 0.0004981504694 0.5076523872 0.1576327256 0.00963717019 - 1006 217 5415.868678 -1048.24619 -1048.353731 0.0004955801019 0.4990509481 0.1782837436 0.009645860352 - 1007 217 5415.868678 -1048.248432 -1048.354993 0.0004910659812 0.4917378228 0.1279739886 0.009725809791 - 1008 217 5415.868678 -1048.251105 -1048.355858 0.000482731916 0.5298452808 0.1748097437 0.0100094202 - 1009 217 5415.868678 -1048.50372 -1048.645441 0.0006530908474 0.3847457174 0.2062737777 0.006880324386 - 1010 217 5415.868678 -1048.504818 -1048.646427 0.0006525755405 0.2836051326 0.102252127 0.006451389089 - 1011 217 5415.868678 -1048.50481 -1048.646423 0.0006525944499 0.2863294754 0.1082905235 0.00644669009 - 1012 217 5415.868678 -1048.50508 -1048.646912 0.0006536044241 0.2828610168 0.082360134 0.006426007458 - 1013 217 5415.868678 -1048.505228 -1048.647309 0.000654748938 0.2972917242 0.1221519993 0.006469887368 - 1014 217 5415.868678 -1048.505539 -1048.647665 0.0006549594791 0.2874349494 0.1072878071 0.006444504691 + 915 217 5415.868678 -1047.852193 -1047.962871 0.0005100359816 0.5013652641 0.1666941805 0.009512518479 + 916 217 5415.868678 -1047.85308 -1047.963557 0.0005091081686 0.4721365411 0.062384911 0.009842656651 + 917 217 5415.868678 -1047.853126 -1047.963554 0.0005088873996 0.4712431427 0.06583336322 0.009892445994 + 918 217 5415.868678 -1047.85327 -1047.963727 0.0005090205206 0.4712413564 0.04913103115 0.009922345569 + 919 217 5415.868678 -1047.853396 -1047.96383 0.0005089089567 0.4761923592 0.06683339966 0.01003559346 + 920 217 5415.868678 -1047.853496 -1047.963947 0.0005089895459 0.4748233741 0.05616451051 0.01002068449 + 921 217 5415.868678 -1047.853634 -1047.964084 0.0005089858063 0.4724173411 0.04961047584 0.009979352854 + 922 217 5415.868678 -1047.886028 -1048.121118 0.001083361172 0.3499335569 0.2809369675 0.008526683579 + 923 217 5415.868678 -1047.887255 -1048.125913 0.001099806125 0.3539002349 0.06774237004 0.008124589999 + 924 217 5415.868678 -1047.88666 -1048.126029 0.001103086328 0.3583474852 0.08499741858 0.007853743116 + 925 217 5415.868678 -1047.886822 -1048.12339 0.00109017191 0.3670412519 0.1577884027 0.007991890698 + 926 217 5415.868678 -1047.886883 -1048.123456 0.001090198182 0.3726593905 0.1781628968 0.008192222578 + 927 217 5415.868678 -1047.88757 -1048.124344 0.001091125331 0.3521099013 0.09111081152 0.008329778503 + 928 217 5415.868678 -1047.887572 -1048.124351 0.001091145205 0.3537078814 0.09792675782 0.008366629723 + 929 217 5415.868678 -1047.887844 -1048.124774 0.001091845012 0.3544543617 0.07568275 0.008412942983 + 930 217 5415.868678 -1047.888135 -1048.125116 0.001092078508 0.3580485792 0.07452922015 0.008490218717 + 931 217 5415.868678 -1047.888031 -1048.125451 0.001094104162 0.3548374024 0.05461869489 0.008436327502 + 932 217 5415.868678 -1047.887423 -1048.125749 0.001098275763 0.3532923764 0.08069659617 0.008238022905 + 933 217 5415.868678 -1048.266431 -1048.650761 0.001771107081 0.4693483949 0.2177323323 0.008743446171 + 934 217 5415.868678 -1048.267686 -1048.651819 0.001770198847 0.4341118168 0.09934669065 0.008708470849 + 935 217 5415.868678 -1048.267701 -1048.651815 0.001770112511 0.4340479388 0.1011917514 0.008710907583 + 936 217 5415.868678 -1048.268362 -1048.652225 0.001768953933 0.4333268106 0.07297778791 0.008614743181 + 937 217 5415.868678 -1048.26924 -1048.652465 0.001766016766 0.4346957 0.09805056398 0.0085935392 + 938 217 5415.868678 -1048.270144 -1048.6528 0.001763393989 0.4301755272 0.07826885322 0.008525945598 + 939 217 5415.868678 -1048.260012 -1048.646292 0.001780093447 0.5474505041 0.2128658241 0.009620049978 + 940 217 5415.868678 -1048.262137 -1048.64733 0.001775083744 0.4932461467 0.09943664187 0.009661777697 + 941 217 5415.868678 -1048.262196 -1048.647328 0.001774801005 0.4919495355 0.1036313663 0.009666018558 + 942 217 5415.868678 -1048.262974 -1048.647762 0.001773218691 0.4917690604 0.07611764095 0.009551563513 + 943 217 5415.868678 -1048.264118 -1048.648045 0.001769245821 0.4942348753 0.1081873822 0.009449098363 + 944 217 5415.868678 -1048.265157 -1048.648374 0.001765976205 0.4858673 0.09237285975 0.009441491522 + 945 217 5415.868678 -1047.933818 -1048.20699 0.001258856199 0.4160705024 0.2151057956 0.01011338132 + 946 217 5415.868678 -1047.940094 -1048.210499 0.00124610486 0.4059624543 0.02549285035 0.0100593397 + 947 217 5415.868678 -1047.934322 -1048.208565 0.001263792839 0.4254462181 0.1244230481 0.00990894573 + 948 217 5415.868678 -1047.934492 -1048.208999 0.001265007341 0.4452671906 0.1167395518 0.01019928978 + 949 217 5415.868678 -1047.935798 -1048.209563 0.001261589654 0.4342752143 0.07604204528 0.009928400566 + 950 217 5415.868678 -1047.937186 -1048.20979 0.001256243748 0.4246113704 0.07088630399 0.009806282275 + 951 217 5415.868678 -1047.938323 -1048.210046 0.001252176321 0.4088385509 0.04610705322 0.009994059759 + 952 217 5415.868678 -1047.939348 -1048.210101 0.001247708359 0.3948563471 0.05938067539 0.01023162132 + 953 217 5415.868678 -1047.939736 -1048.210298 0.001246825372 0.3976762872 0.0418114201 0.01016493304 + 954 217 5415.868678 -1047.939953 -1048.210352 0.001246080284 0.4002029933 0.04570540702 0.009991095965 + 955 217 5415.868678 -1047.226291 -1046.891795 0.001541455378 0.608582613 0.1700518373 0.008080775031 + 956 217 5415.868678 -1047.241903 -1046.896057 0.001593758661 0.5692634881 0.02034620982 0.008741298663 + 957 217 5415.868678 -1047.242465 -1046.89605 0.001596381014 0.5676725671 0.02580251953 0.008717755728 + 958 217 5415.868678 -1047.22698 -1046.892878 0.001539637807 0.6131996947 0.1187286726 0.008182578464 + 959 217 5415.868678 -1047.227893 -1046.893467 0.001541132721 0.6217480053 0.1479406956 0.008945248117 + 960 217 5415.868678 -1047.230507 -1046.894322 0.001549239764 0.6119420002 0.1167119712 0.008854037374 + 961 217 5415.868678 -1047.237383 -1046.895491 0.001575539594 0.5871644373 0.08258878379 0.008688385889 + 962 217 5415.868678 -1047.239683 -1046.895856 0.001584455727 0.5750487946 0.04173884989 0.008596574072 + 963 217 5415.868678 -1047.24048 -1046.895895 0.001587950505 0.57093723 0.04118416521 0.008563010429 + 964 217 5415.868678 -1047.240993 -1046.895999 0.00158983444 0.5708347811 0.02244058595 0.008663137449 + 965 217 5415.868678 -1047.241323 -1046.896018 0.001591267755 0.5710052659 0.02951170575 0.008760871394 + 966 217 5415.868678 -1047.853049 -1047.962887 0.0005061669097 0.4939668339 0.1640326518 0.009352661605 + 967 217 5415.868678 -1047.853799 -1047.963621 0.0005060913984 0.4748471123 0.06859171758 0.009669181958 + 968 217 5415.868678 -1047.853847 -1047.963624 0.0005058849329 0.4751436756 0.07541819671 0.00972487534 + 969 217 5415.868678 -1047.854132 -1047.963809 0.0005054255278 0.4719882762 0.05603855868 0.009756154249 + 970 217 5415.868678 -1047.854451 -1047.963984 0.000504761962 0.472087199 0.07159590343 0.009863054752 + 971 217 5415.868678 -1047.854595 -1047.964158 0.0005048987627 0.4698637611 0.05239334705 0.009822507098 + 972 217 5415.868678 -1047.854696 -1047.964298 0.0005050818745 0.4676615916 0.04998721177 0.009744523403 + 973 217 5415.868678 -1047.935194 -1048.207636 0.001255493031 0.4130803151 0.2107035176 0.01003269997 + 974 217 5415.868678 -1047.939841 -1048.210544 0.001247478938 0.4054199814 0.02276257474 0.00994443386 + 975 217 5415.868678 -1047.940127 -1048.210581 0.001246330013 0.4082806002 0.0347022053 0.009935953443 + 976 217 5415.868678 -1047.935743 -1048.20913 0.001259845384 0.4214290551 0.1138751307 0.00989575498 + 977 217 5415.868678 -1047.935945 -1048.209503 0.001260637969 0.4367400548 0.1048268015 0.01019631041 + 978 217 5415.868678 -1047.937026 -1048.209977 0.001257838096 0.4270479681 0.06440798169 0.009992645191 + 979 217 5415.868678 -1047.938924 -1048.210069 0.001249513712 0.4143094546 0.09181000988 0.009801772211 + 980 217 5415.868678 -1047.939503 -1048.210334 0.001248068364 0.4045315366 0.0472477842 0.01022639869 + 981 217 5415.868678 -1047.939467 -1048.210341 0.001248266703 0.4051819074 0.04343080238 0.01019211252 + 982 217 5415.868678 -1047.939563 -1048.210453 0.001248340352 0.4043065213 0.02592953378 0.01005555968 + 983 217 5415.868678 -1047.939602 -1048.210475 0.001248262226 0.4041181274 0.03036606273 0.0099843542 + 984 217 5415.868678 -1047.449786 -1047.556397 0.0004912932088 0.5874000412 0.2219852875 0.01108824183 + 985 217 5415.868678 -1047.458409 -1047.558337 0.0004605008031 0.5616157532 0.02097634267 0.01128829152 + 986 217 5415.868678 -1047.458869 -1047.558346 0.0004584213876 0.5593300785 0.02774914188 0.01128977418 + 987 217 5415.868678 -1047.451189 -1047.557624 0.0004904837575 0.5842610666 0.06408359988 0.01126392729 + 988 217 5415.868678 -1047.451205 -1047.557624 0.0004904139596 0.5849361049 0.06428820445 0.01131715683 + 989 217 5415.868678 -1047.452097 -1047.557789 0.0004870622675 0.5783250944 0.04599249524 0.01130845831 + 990 217 5415.868678 -1047.453446 -1047.557881 0.000481265604 0.5691915904 0.0604720343 0.01132764633 + 991 217 5415.868678 -1047.454329 -1047.558001 0.0004777505231 0.5670847463 0.04955803213 0.01136597558 + 992 217 5415.868678 -1047.456853 -1047.558168 0.000466888659 0.5614805928 0.03898771179 0.01141916284 + 993 217 5415.868678 -1047.457214 -1047.558246 0.0004655853978 0.5630692781 0.02526134694 0.01136724356 + 994 217 5415.868678 -1047.457655 -1047.558285 0.0004637356792 0.5656205837 0.03121301858 0.01130134474 + 995 217 5415.868678 -1047.269385 -1047.199833 0.0003205154023 0.3745378729 0.1094295726 0.008598757817 + 996 217 5415.868678 -1047.270089 -1047.200383 0.0003212280743 0.3688643359 0.0725054687 0.00853668179 + 997 217 5415.868678 -1047.27094 -1047.200815 0.0003231607183 0.3665577552 0.06576947468 0.008423617014 + 998 217 5415.868678 -1047.271583 -1047.201052 0.0003250282383 0.3631048936 0.04258302345 0.008608100922 + 999 217 5415.868678 -1047.272343 -1047.201187 0.0003279091949 0.360177089 0.04583802548 0.008870864532 + 1000 217 5415.868678 -1047.27298 -1047.201282 0.0003304024491 0.3538784067 0.0222291738 0.008622687461 + 1001 217 5415.868678 -1047.27331 -1047.201287 0.0003319015146 0.3511530768 0.02343844764 0.008496104105 + 1002 217 5415.868678 -1047.273728 -1047.201326 0.0003336513261 0.3458291977 0.01731841477 0.008517037878 + 1003 217 5415.868678 -1047.27439 -1047.20132 0.0003367279963 0.3373922537 0.03172999738 0.008759874904 + 1004 217 5415.868678 -1048.07979 -1048.350803 0.001248907585 0.8772590341 0.3293338275 0.01335454644 + 1005 217 5415.868678 -1048.086785 -1048.353641 0.001229751113 0.8144461218 0.1576327256 0.01374300407 + 1006 217 5415.868678 -1048.088087 -1048.353731 0.001224167748 0.8098111003 0.1782837436 0.01384195361 + 1007 217 5415.868678 -1048.093041 -1048.354993 0.001207154155 0.782900244 0.1279739886 0.01383120831 + 1008 217 5415.868678 -1048.099935 -1048.355858 0.001179369985 0.7575092544 0.1748097437 0.01382451486 + 1009 217 5415.868678 -1048.254855 -1048.645441 0.001799934637 0.5461634557 0.2062737777 0.009423775438 + 1010 217 5415.868678 -1048.257201 -1048.646427 0.001793665072 0.4905414811 0.102252127 0.009359357708 + 1011 217 5415.868678 -1048.257336 -1048.646423 0.001793025481 0.4877119975 0.1082905235 0.009373312079 + 1012 217 5415.868678 -1048.258432 -1048.646912 0.00179022976 0.4874910691 0.082360134 0.009272188054 + 1013 217 5415.868678 -1048.260401 -1048.647309 0.001782987172 0.4900235207 0.1221519993 0.009289810955 + 1014 217 5415.868678 -1048.261557 -1048.647665 0.001779302268 0.4824933854 0.1072878071 0.009268532972 # s_aIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1015 64 1604.70183 -304.1344985 -304.1183733 0.0002519564825 1.749334403 2.305478012 0.04370517936 - 1016 64 1604.70183 -304.3455957 -304.3336151 0.000187197083 0.2407789422 0.2453241073 0.00948455464 - 1017 64 1604.70183 -304.3495605 -304.3359385 0.0002128443137 0.2468210145 0.297290712 0.009527666116 - 1018 64 1604.70183 -304.3547481 -304.3410358 0.0002142550166 0.1945704879 0.1889651571 0.006505656264 - 1019 64 1604.70183 -304.3562617 -304.3415103 0.0002304906688 0.201992385 0.2390069121 0.007672375572 - 1020 64 1604.70183 -304.360348 -304.3453396 0.0002345076039 0.1577315886 0.1580702694 0.006218341942 - 1021 64 1604.70183 -304.3616965 -304.345879 0.0002471491169 0.1714829477 0.2095346853 0.007406917758 - 1022 64 1604.70183 -304.3644115 -304.3486891 0.000245661614 0.1291372052 0.1167269161 0.005541042787 - 1023 64 1604.70183 -304.3644965 -304.3486878 0.0002470107181 0.1302909767 0.1257882307 0.005772845361 - 1024 64 1604.70183 -304.3656537 -304.3496753 0.0002496625479 0.1172936329 0.08656506058 0.004633844447 - 1025 64 1604.70183 -304.3657279 -304.3496649 0.0002509833095 0.1200383247 0.09839553946 0.004724165516 - 1026 64 1604.70183 -304.2527196 -304.2685389 0.000247176143 0.7260044072 0.7739179453 0.01990777489 - 1027 64 1604.70183 -304.3666396 -304.35005 0.0002592122214 0.1024644679 0.05548809965 0.004376678459 - 1028 64 1604.70183 -304.3666684 -304.3500317 0.0002599485632 0.1025450236 0.05817914918 0.004415798075 - 1029 64 1604.70183 -304.3670942 -304.3500689 0.0002660196824 0.0934761195 0.04746432576 0.004810184962 - 1030 64 1604.70183 -304.3671362 -304.350039 0.0002671432172 0.0934087116 0.05392276555 0.004921406467 - 1031 64 1604.70183 -304.3673863 -304.3501572 0.00026920513 0.09340655044 0.04149611324 0.004658473144 - 1032 64 1604.70183 -304.3676038 -304.3500998 0.0002734989695 0.1011344967 0.06573590905 0.004835265669 - 1033 64 1604.70183 -304.3677752 -304.3502019 0.00027458393 0.09785763413 0.04268446609 0.004415261542 - 1034 64 1604.70183 -304.3679111 -304.3501966 0.000276788578 0.09832997742 0.03759303824 0.004305121492 - 1035 64 1604.70183 -304.368051 -304.3502444 0.0002782282431 0.09501560498 0.0266449967 0.004159151131 - 1036 64 1604.70183 -304.3682365 -304.3502394 0.0002812043494 0.09229327827 0.03983014607 0.004316636257 - 1037 64 1604.70183 -304.2664002 -304.2786375 0.0001912088357 0.6084467757 0.6274608625 0.01769244826 - 1038 64 1604.70183 -304.3683469 -304.3502727 0.0002824096582 0.09001832862 0.03407361622 0.00427228947 - 1039 64 1604.70183 -304.3685896 -304.350279 0.0002861026001 0.08593978776 0.03649228113 0.004466981231 - 1040 64 1604.70183 -304.3686215 -304.3503264 0.0002858619913 0.08629985165 0.02060734287 0.00422748587 - 1041 64 1604.70183 -304.368618 -304.3503244 0.0002858377261 0.08834826739 0.02262962547 0.004206345821 - 1042 64 1604.70183 -304.2822847 -304.2930629 0.0001684087327 0.5084630059 0.4591655993 0.01446133526 - 1043 64 1604.70183 -304.3019132 -304.302465 8.622699103e-06 0.4333781258 0.5271467328 0.01820212097 - 1044 64 1604.70183 -304.3148793 -304.3134536 2.227781325e-05 0.349748329 0.3510297438 0.01381198004 - 1045 64 1604.70183 -304.3249749 -304.3167565 0.0001284128707 0.3248746603 0.3867991703 0.01424440986 - 1046 64 1604.70183 -304.3332303 -304.3243676 0.000138479231 0.2735707693 0.2703584674 0.01093853841 - 1047 64 1604.70183 -304.3388808 -304.3264944 0.0001935382588 0.2936059376 0.3661117953 0.01282997112 - 1048 64 1604.70183 -304.2681269 -304.2154142 0.0008236353092 1.378216112 1.908531017 0.03422357095 - 1049 64 1604.70183 -304.3654864 -304.3466019 0.0002950696748 0.1442801216 0.1267964189 0.005019779797 - 1050 64 1604.70183 -304.3656299 -304.346789 0.0002943889188 0.1445033192 0.1407880367 0.005535082886 - 1051 64 1604.70183 -304.3668851 -304.3482432 0.0002912790591 0.1137677724 0.08364019503 0.004695501236 - 1052 64 1604.70183 -304.3672516 -304.3484492 0.0002937867004 0.111187152 0.1088728733 0.005385410613 - 1053 64 1604.70183 -304.3680762 -304.3493906 0.0002919615896 0.09562023309 0.07352911164 0.005127241536 - 1054 64 1604.70183 -304.3683042 -304.3495352 0.0002932655044 0.09813331706 0.094011125 0.005706246098 - 1055 64 1604.70183 -304.3686541 -304.3501963 0.000288401863 0.08826016269 0.03544713083 0.004533864925 - 1056 64 1604.70183 -304.3686523 -304.3502027 0.0002882741811 0.08903753933 0.03877790682 0.004536567702 - 1057 64 1604.70183 -304.368639 -304.3502773 0.0002869021208 0.08840039281 0.02709318802 0.004230669483 - 1058 64 1604.70183 -304.3686513 -304.350282 0.000287020601 0.08779450549 0.02146921678 0.004209599705 - 1059 64 1604.70183 -304.3426761 -304.3175555 0.0003925088275 0.424237462 0.5662425474 0.01192431964 - 1060 64 1604.70183 -304.3483513 -304.3233002 0.0003914234994 0.3323698449 0.4481290039 0.01252754765 - 1061 64 1604.70183 -304.3539029 -304.3306785 0.0003628817274 0.2345071087 0.2795396786 0.009256708383 - 1062 64 1604.70183 -304.3570486 -304.3336518 0.0003655751579 0.2026289788 0.2667651444 0.009127825661 - 1063 64 1604.70183 -304.3594597 -304.3370519 0.0003501233406 0.1701403842 0.1924812547 0.007460418729 - 1064 64 1604.70183 -304.3614021 -304.3391477 0.0003477238977 0.175252321 0.2418722263 0.009095412896 - 1065 64 1604.70183 -304.3632109 -304.342178 0.0003286395191 0.1518067074 0.1716629176 0.006869159906 - 1066 64 1604.70183 -304.3640317 -304.3442946 0.0003083906845 0.1763654305 0.2018779887 0.006555799695 - 1067 64 1604.70183 -304.2822643 -304.2640743 0.0002842179288 1.041627347 1.396101735 0.02327952338 - 1068 64 1604.70183 -304.3588203 -304.3490246 0.0001530577353 0.14543516 0.09932478683 0.005363049361 - 1069 64 1604.70183 -304.3603689 -304.3488221 0.0001804179267 0.1468785952 0.1438079047 0.006550444189 - 1070 64 1604.70183 -304.3619196 -304.349352 0.0001963685709 0.128026665 0.09614615623 0.00553640731 - 1071 64 1604.70183 -304.3635298 -304.3493327 0.0002218299142 0.1174674217 0.0925277669 0.005063583774 - 1072 64 1604.70183 -304.3642936 -304.3496936 0.0002281253672 0.1117531776 0.06338859632 0.004656731768 - 1073 64 1604.70183 -304.3649468 -304.3497312 0.0002377442639 0.1180167311 0.08614316355 0.005100117882 - 1074 64 1604.70183 -304.3653557 -304.3500268 0.0002395142767 0.1071890177 0.06542982386 0.004815481849 - 1075 64 1604.70183 -304.3653284 -304.3500416 0.000238855671 0.106607007 0.05506129626 0.004674388806 - 1076 64 1604.70183 -304.3656873 -304.3502275 0.0002415581236 0.1028618114 0.04561884242 0.004556349514 - 1077 64 1604.70183 -304.3663282 -304.3502694 0.0002509197777 0.1036372163 0.08354333774 0.005328071511 - 1078 64 1604.70183 -304.3289746 -304.326355 4.093066095e-05 0.4865931699 0.578792049 0.0100915007 - 1079 64 1604.70183 -304.3664866 -304.3503325 0.0002524067641 0.1019448882 0.0724799242 0.005079438009 - 1080 64 1604.70183 -304.3668529 -304.3503793 0.0002573996578 0.1004247094 0.05049620186 0.004506361144 - 1081 64 1604.70183 -304.3669166 -304.3504279 0.0002576353492 0.09860623765 0.04120066338 0.004422788025 - 1082 64 1604.70183 -304.3670399 -304.3504582 0.0002590895453 0.0964635862 0.0366293139 0.004466686174 - 1083 64 1604.70183 -304.3671215 -304.3504801 0.0002600212304 0.09495580699 0.02817199712 0.004380199068 - 1084 64 1604.70183 -304.3672766 -304.350421 0.0002633689727 0.09551239303 0.04689948858 0.004611712158 - 1085 64 1604.70183 -304.3673223 -304.3504164 0.0002641536115 0.09524386892 0.04395007538 0.004512320842 - 1086 64 1604.70183 -304.3674378 -304.3503903 0.0002663671792 0.09499899341 0.03544340682 0.004303692487 - 1087 64 1604.70183 -304.3674628 -304.3504112 0.0002664301633 0.0944358208 0.02819657383 0.004213048746 - 1088 64 1604.70183 -304.3674979 -304.3504197 0.0002668465709 0.09553843363 0.03228016109 0.004270501986 - 1089 64 1604.70183 -304.3379622 -304.3352632 4.217142957e-05 0.3622744586 0.450703478 0.01065632921 - 1090 64 1604.70183 -304.3449297 -304.3426703 3.530217678e-05 0.2534348689 0.269858148 0.00741065059 - 1091 64 1604.70183 -304.348891 -304.3449414 6.17120765e-05 0.2130354135 0.2579784508 0.008537236182 - 1092 64 1604.70183 -304.3518514 -304.34731 7.095898326e-05 0.1754346926 0.1648922505 0.006741610567 - 1093 64 1604.70183 -304.3539864 -304.3474875 0.0001015456241 0.1684155748 0.1803554071 0.007554339091 - 1094 64 1604.70183 -304.3559018 -304.3485934 0.0001141943725 0.1504383989 0.1129201486 0.005979242245 - 1095 64 1604.70183 -304.3569888 -304.3483492 0.0001349938821 0.1598467657 0.1350301486 0.005735289886 - 1096 64 1604.70183 -304.1774394 -304.200768 0.0003645092308 1.479920048 1.819144301 0.03262790943 - 1097 64 1604.70183 -304.3343444 -304.3500865 0.0002459714997 0.2300994719 0.1781286592 0.007706058792 - 1098 64 1604.70183 -304.3397872 -304.3487458 0.0001399768671 0.2450627155 0.2557877428 0.00812699859 - 1099 64 1604.70183 -304.3456493 -304.3497132 6.349815491e-05 0.2025715612 0.1685316444 0.006692316469 - 1100 64 1604.70183 -304.3514732 -304.3482204 5.082434557e-05 0.1809095013 0.1810683098 0.007586108654 - 1101 64 1604.70183 -304.3550427 -304.3489849 9.465335483e-05 0.1559804282 0.1209871218 0.005420032904 - 1102 64 1604.70183 -304.3573846 -304.348199 0.0001435247695 0.1698840519 0.1869501129 0.00678711946 - 1103 64 1604.70183 -304.3599137 -304.3488678 0.0001725930059 0.1519644694 0.1442073789 0.005730502345 - 1104 64 1604.70183 -304.3629744 -304.34865 0.0002238194359 0.1484483158 0.1459071245 0.005606533139 - 1105 64 1604.70183 -304.3646409 -304.3497252 0.0002330585778 0.1197236178 0.08860906191 0.004806666928 - 1106 64 1604.70183 -304.3655857 -304.3498542 0.0002458046873 0.1164079776 0.1194539436 0.005195317556 - 1107 64 1604.70183 -304.2579039 -304.3035592 0.00071336408 0.6691804209 0.7503816521 0.01475769138 - 1108 64 1604.70183 -304.3666947 -304.3503282 0.0002557271716 0.09874272799 0.0588052323 0.004569381062 - 1109 64 1604.70183 -304.3668911 -304.3502574 0.0002599018332 0.0997521767 0.06564837125 0.0047147226 - 1110 64 1604.70183 -304.3672192 -304.3502904 0.000264513029 0.09604402057 0.04628024245 0.004558324111 - 1111 64 1604.70183 -304.3672979 -304.3502211 0.000266825521 0.09776308128 0.05833414675 0.004810030121 - 1112 64 1604.70183 -304.3675715 -304.3503077 0.0002697467221 0.09401834933 0.03940909731 0.00437467036 - 1113 64 1604.70183 -304.3677237 -304.3502268 0.0002733891097 0.0963703529 0.05597878554 0.004401908154 - 1114 64 1604.70183 -304.3679354 -304.3503044 0.0002754853062 0.09483963747 0.03320318545 0.004177560356 - 1115 64 1604.70183 -304.3679918 -304.3502741 0.0002768401302 0.09642719797 0.04045773374 0.004337747224 - 1116 64 1604.70183 -304.3681887 -304.3503404 0.0002788790659 0.09278557036 0.02473106492 0.004232577558 - 1117 64 1604.70183 -304.3682886 -304.3503155 0.0002808292651 0.09258938619 0.03600013931 0.00432328562 - 1118 64 1604.70183 -304.2702127 -304.3154027 0.0007060935251 0.5908061049 0.6793914655 0.0148771791 - 1119 64 1604.70183 -304.3684432 -304.3503299 0.000283020423 0.08821502204 0.02419966905 0.004220537708 - 1120 64 1604.70183 -304.3684472 -304.3503274 0.0002831216221 0.08814860772 0.02469985988 0.004227247156 - 1121 64 1604.70183 -304.2874281 -304.3327701 0.0007084691837 0.4418742715 0.4354527263 0.01063795698 - 1122 64 1604.70183 -304.2993682 -304.3397328 0.0006306963656 0.4025246557 0.4426639499 0.01175052319 - 1123 64 1604.70183 -304.3100242 -304.3467402 0.0005736865762 0.3169518244 0.2665571133 0.008863536475 - 1124 64 1604.70183 -304.3172497 -304.3468491 0.0004624909978 0.2912648409 0.284577944 0.01013896307 - 1125 64 1604.70183 -304.3236271 -304.3493543 0.0004019871097 0.247525583 0.1894246511 0.008848054915 - 1126 64 1604.70183 -304.3282286 -304.3482961 0.0003135546287 0.2514295826 0.2496174364 0.009614947106 - 1127 64 1604.70183 -304.3270164 -304.2953059 0.0004954771084 0.8446229422 1.159131838 0.01752142069 - 1128 64 1604.70183 -304.3592805 -304.3391168 0.0003150575227 0.373183626 0.4811979703 0.007815462266 - 1129 64 1604.70183 -304.3659914 -304.346488 0.0003047416259 0.2096796177 0.2926965945 0.008737072196 - 1130 64 1604.70183 -304.3682043 -304.3494364 0.0002932491187 0.1162592778 0.1251155094 0.005687783302 - 1131 64 1604.70183 -304.3687007 -304.3497882 0.0002955071234 0.09114048787 0.1004341895 0.005699820832 - 1132 64 1604.70183 -304.3688077 -304.3501299 0.0002918415135 0.0806825865 0.04727131497 0.004746571711 - 1133 64 1604.70183 -304.3687756 -304.3501685 0.0002907363727 0.08109160904 0.04241239203 0.004636630417 - 1134 64 1604.70183 -304.3687072 -304.3502635 0.0002881823877 0.08492983238 0.02432923322 0.004377254916 - 1135 64 1604.70183 -304.3685918 -304.3503013 0.0002857893862 0.09106049059 0.02105703398 0.004188229132 + 1015 64 1604.70183 -304.1810578 -304.1183733 0.000979444958 1.565562819 2.305478012 0.05504036739 + 1016 64 1604.70183 -304.3914297 -304.3336151 0.0009033523218 0.2562462447 0.2453241073 0.0119869509 + 1017 64 1604.70183 -304.3939862 -304.3359385 0.0009069956376 0.2786977451 0.297290712 0.01125331534 + 1018 64 1604.70183 -304.3987888 -304.3410358 0.0009023912827 0.2327643605 0.1889651571 0.008656926135 + 1019 64 1604.70183 -304.4001024 -304.3415103 0.0009155016165 0.2370283704 0.2390069121 0.009561431797 + 1020 64 1604.70183 -304.4044167 -304.3453396 0.0009230804366 0.1861803381 0.1580702694 0.008988161669 + 1021 64 1604.70183 -304.4059606 -304.345879 0.0009387754688 0.1877930973 0.2095346853 0.009957099305 + 1022 64 1604.70183 -304.4085447 -304.3486891 0.0009352437217 0.1529533786 0.1167269161 0.008850091981 + 1023 64 1604.70183 -304.4086229 -304.3486878 0.0009364861814 0.1542170297 0.1257882307 0.008955285762 + 1024 64 1604.70183 -304.4094023 -304.3496753 0.0009332342016 0.1478572181 0.08656506058 0.008252333524 + 1025 64 1604.70183 -304.4094203 -304.3496649 0.0009336784101 0.1505620901 0.09839553946 0.008272243098 + 1026 64 1604.70183 -304.2893512 -304.2685389 0.0003251921425 0.7805503989 0.7739179453 0.02014435534 + 1027 64 1604.70183 -304.4099237 -304.35005 0.0009355261606 0.1451909122 0.05548809965 0.007851391254 + 1028 64 1604.70183 -304.4099284 -304.3500317 0.0009358860382 0.1456942436 0.05817914918 0.007852882979 + 1029 64 1604.70183 -304.4102753 -304.3500689 0.0009407234481 0.1410847194 0.04746432576 0.007800267229 + 1030 64 1604.70183 -304.4103082 -304.350039 0.0009417060525 0.1411746083 0.05392276555 0.007858185148 + 1031 64 1604.70183 -304.4105893 -304.3501572 0.0009442524844 0.1382642008 0.04149611324 0.007700916748 + 1032 64 1604.70183 -304.4108747 -304.3500998 0.0009496069082 0.1388544405 0.06573590905 0.007839516774 + 1033 64 1604.70183 -304.4110173 -304.3502019 0.000950240379 0.1359830026 0.04268446609 0.00776408057 + 1034 64 1604.70183 -304.411117 -304.3501966 0.0009518808133 0.1355279241 0.03759303824 0.007852380167 + 1035 64 1604.70183 -304.4111365 -304.3502444 0.0009514397422 0.1368820509 0.0266449967 0.007662814428 + 1036 64 1604.70183 -304.4111094 -304.3502394 0.0009510928613 0.1415642041 0.03983014607 0.00753365918 + 1037 64 1604.70183 -304.3044674 -304.2786375 0.0004035918184 0.6693830466 0.6274608625 0.01997026446 + 1038 64 1604.70183 -304.4111519 -304.3502727 0.0009512376563 0.1419549847 0.03407361622 0.007460771645 + 1039 64 1604.70183 -304.4111999 -304.350279 0.0009518894735 0.1449090461 0.03649228113 0.007407456582 + 1040 64 1604.70183 -304.4113436 -304.3503264 0.0009533942305 0.1413619557 0.02060734287 0.00736747541 + 1041 64 1604.70183 -304.4114384 -304.3503244 0.0009549063755 0.1392911987 0.02262962547 0.00742911823 + 1042 64 1604.70183 -304.3221042 -304.2930629 0.0004537705988 0.5760762113 0.4591655993 0.01731048318 + 1043 64 1604.70183 -304.3451843 -304.302465 0.0006674885204 0.4942267195 0.5271467328 0.02010562094 + 1044 64 1604.70183 -304.3600346 -304.3134536 0.0007278290611 0.3963970481 0.3510297438 0.01700717648 + 1045 64 1604.70183 -304.3719655 -304.3167565 0.0008626404109 0.3460453145 0.3867991703 0.01666784304 + 1046 64 1604.70183 -304.3803571 -304.3243676 0.0008748353046 0.2858485625 0.2703584674 0.01411772661 + 1047 64 1604.70183 -304.3857749 -304.3264944 0.0009262574946 0.2943352792 0.3661117953 0.01544981275 + 1048 64 1604.70183 -304.3203419 -304.2154142 0.001639495284 1.132559663 1.908531017 0.04661466493 + 1049 64 1604.70183 -304.4087592 -304.3466019 0.0009712073638 0.164350885 0.1267964189 0.008569368749 + 1050 64 1604.70183 -304.4086105 -304.346789 0.0009659614019 0.17258252 0.1407880367 0.008806210037 + 1051 64 1604.70183 -304.4094225 -304.3482432 0.0009559257798 0.1621468738 0.08364019503 0.007764496733 + 1052 64 1604.70183 -304.4095427 -304.3484492 0.0009545855204 0.167423485 0.1088728733 0.00804110084 + 1053 64 1604.70183 -304.4104756 -304.3493906 0.0009544522005 0.1537572433 0.07352911164 0.007901719266 + 1054 64 1604.70183 -304.4107687 -304.3495352 0.000956772688 0.1526958611 0.094011125 0.00833144957 + 1055 64 1604.70183 -304.4114607 -304.3501963 0.0009572551358 0.1394870977 0.03544713083 0.007540988176 + 1056 64 1604.70183 -304.4114928 -304.3502027 0.0009576570815 0.1392254062 0.03877790682 0.007589267544 + 1057 64 1604.70183 -304.4116225 -304.3502773 0.0009585185359 0.1363111831 0.02709318802 0.007650206883 + 1058 64 1604.70183 -304.4116087 -304.350282 0.0009582306933 0.1364119281 0.02146921678 0.00758069344 + 1059 64 1604.70183 -304.3831406 -304.3175555 0.001024766884 0.4324688213 0.5662425474 0.01425419375 + 1060 64 1604.70183 -304.3886378 -304.3233002 0.001020900355 0.3641434397 0.4481290039 0.01314081229 + 1061 64 1604.70183 -304.3947813 -304.3306785 0.001001607044 0.2802807327 0.2795396786 0.01016173376 + 1062 64 1604.70183 -304.3992135 -304.3336518 0.001024401784 0.2325191123 0.2667651444 0.01152162681 + 1063 64 1604.70183 -304.4021824 -304.3370519 0.00101766548 0.1968594687 0.1924812547 0.0106166603 + 1064 64 1604.70183 -304.4051593 -304.3391477 0.00103143022 0.1860740521 0.2418722263 0.01186097429 + 1065 64 1604.70183 -304.4070928 -304.342178 0.001014294013 0.1589730052 0.1716629176 0.0104111626 + 1066 64 1604.70183 -304.4081054 -304.3442946 0.000997043573 0.1725145231 0.2018779887 0.009531803779 + 1067 64 1604.70183 -304.3374115 -304.2640743 0.001145893536 0.8593848916 1.396101735 0.03289999643 + 1068 64 1604.70183 -304.4038483 -304.3490246 0.0008566193937 0.1623668526 0.09932478683 0.008317030426 + 1069 64 1604.70183 -304.4045113 -304.3488221 0.0008701438249 0.1821623357 0.1438079047 0.008319724581 + 1070 64 1604.70183 -304.4056646 -304.349352 0.0008798828855 0.1721851651 0.09614615623 0.007722871259 + 1071 64 1604.70183 -304.4067312 -304.3493327 0.0008968528483 0.171390117 0.0925277669 0.007610427826 + 1072 64 1604.70183 -304.407749 -304.3496936 0.0009071161262 0.1562482404 0.06338859632 0.007737958216 + 1073 64 1604.70183 -304.4087415 -304.3497312 0.0009220368601 0.1456177155 0.08614316355 0.008484713084 + 1074 64 1604.70183 -304.408934 -304.3500268 0.000920425281 0.1482217198 0.06542982386 0.00792611151 + 1075 64 1604.70183 -304.4089371 -304.3500416 0.0009202421841 0.146274298 0.05506129626 0.007891625734 + 1076 64 1604.70183 -304.4092348 -304.3502275 0.0009219887469 0.1446278987 0.04561884242 0.007891140553 + 1077 64 1604.70183 -304.4097258 -304.3502694 0.0009290072404 0.147983012 0.08354333774 0.008391650751 + 1078 64 1604.70183 -304.3756765 -304.326355 0.00077064893 0.4458053223 0.578792049 0.01483374011 + 1079 64 1604.70183 -304.4098813 -304.3503325 0.0009304489127 0.1453988948 0.0724799242 0.00827571567 + 1080 64 1604.70183 -304.4102471 -304.3503793 0.000935434344 0.1399931422 0.05049620186 0.007943134057 + 1081 64 1604.70183 -304.4102961 -304.3504279 0.0009354412993 0.1388303952 0.04120066338 0.007857301788 + 1082 64 1604.70183 -304.4103753 -304.3504582 0.0009362042933 0.1377169984 0.0366293139 0.007700661541 + 1083 64 1604.70183 -304.4104263 -304.3504801 0.0009366597817 0.1370578004 0.02817199712 0.007737192901 + 1084 64 1604.70183 -304.410488 -304.350421 0.0009385468595 0.1387924933 0.04689948858 0.008028628893 + 1085 64 1604.70183 -304.410507 -304.3504164 0.0009389148715 0.1391736581 0.04395007538 0.007996408568 + 1086 64 1604.70183 -304.4105465 -304.3503903 0.0009399407909 0.1406110205 0.03544340682 0.007809097533 + 1087 64 1604.70183 -304.4105833 -304.3504112 0.000940188535 0.1399006382 0.02819657383 0.007731113923 + 1088 64 1604.70183 -304.410652 -304.3504197 0.0009411290791 0.1397642518 0.03228016109 0.007627455669 + 1089 64 1604.70183 -304.3833188 -304.3352632 0.0007508690733 0.3600649527 0.450703478 0.01294421781 + 1090 64 1604.70183 -304.3899764 -304.3426703 0.0007391572821 0.2750258941 0.269858148 0.009013439042 + 1091 64 1604.70183 -304.394128 -304.3449414 0.000768540943 0.241732988 0.2579784508 0.01043231648 + 1092 64 1604.70183 -304.3973982 -304.34731 0.0007826278456 0.1999539348 0.1648922505 0.00905513604 + 1093 64 1604.70183 -304.3999625 -304.3474875 0.0008199222086 0.178852124 0.1803554071 0.0100510914 + 1094 64 1604.70183 -304.4017867 -304.3485934 0.0008311458048 0.155905432 0.1129201486 0.009114515139 + 1095 64 1604.70183 -304.4027454 -304.3483492 0.0008499406894 0.1599510911 0.1350301486 0.009123434301 + 1096 64 1604.70183 -304.2342904 -304.200768 0.0005237877183 1.184801614 1.819144301 0.04227488553 + 1097 64 1604.70183 -304.379536 -304.3500865 0.0004601484482 0.248823938 0.1781286592 0.01071446612 + 1098 64 1604.70183 -304.3852399 -304.3487458 0.0005702204154 0.2592557349 0.2557877428 0.01057204187 + 1099 64 1604.70183 -304.3908201 -304.3497132 0.0006422956907 0.2245437714 0.1685316444 0.008577532973 + 1100 64 1604.70183 -304.3960612 -304.3482204 0.0007475124083 0.214711149 0.1810683098 0.008388015565 + 1101 64 1604.70183 -304.3997962 -304.3489849 0.0007939279156 0.1820345457 0.1209871218 0.008209830032 + 1102 64 1604.70183 -304.4023642 -304.348199 0.0008463322383 0.1791625778 0.1869501129 0.009648634662 + 1103 64 1604.70183 -304.4048597 -304.3488678 0.0008748744252 0.1585420355 0.1442073789 0.009142488277 + 1104 64 1604.70183 -304.4079485 -304.34865 0.0009265387397 0.1465227686 0.1459071245 0.009291798379 + 1105 64 1604.70183 -304.4089874 -304.3497252 0.0009259724193 0.137105284 0.08860906191 0.008593245474 + 1106 64 1604.70183 -304.4093795 -304.3498542 0.0009300830051 0.1491361618 0.1194539436 0.008927223348 + 1107 64 1604.70183 -304.3000459 -304.3035592 5.489612037e-05 0.6350756479 0.7503816521 0.01908753911 + 1108 64 1604.70183 -304.4098855 -304.3503282 0.0009305837374 0.1460304489 0.0588052323 0.007974604197 + 1109 64 1604.70183 -304.4098943 -304.3502574 0.0009318263673 0.1497637818 0.06564837125 0.007807425121 + 1110 64 1604.70183 -304.4102331 -304.3502904 0.0009366053825 0.1445113033 0.04628024245 0.007575908222 + 1111 64 1604.70183 -304.4103189 -304.3502211 0.0009390281906 0.1443888189 0.05833414675 0.007620060573 + 1112 64 1604.70183 -304.4106679 -304.3503077 0.00094312906 0.1398911665 0.03940909731 0.007662931469 + 1113 64 1604.70183 -304.4109044 -304.3502268 0.00094808756 0.1392819292 0.05597878554 0.007885214581 + 1114 64 1604.70183 -304.4111524 -304.3503044 0.0009507496075 0.1349655691 0.03320318545 0.007727052487 + 1115 64 1604.70183 -304.4112293 -304.3502741 0.0009524264034 0.1344176318 0.04045773374 0.007806332857 + 1116 64 1604.70183 -304.4112881 -304.3503404 0.0009523085086 0.134910309 0.02473106492 0.007621615677 + 1117 64 1604.70183 -304.4112809 -304.3503155 0.0009525843866 0.1371641741 0.03600013931 0.007577536629 + 1118 64 1604.70183 -304.3104296 -304.3154027 7.77047599e-05 0.5922020798 0.6793914655 0.01925825016 + 1119 64 1604.70183 -304.4112774 -304.3503299 0.0009523039663 0.1396302819 0.02419966905 0.007443647096 + 1120 64 1604.70183 -304.4112756 -304.3503274 0.0009523148226 0.1397746 0.02469985988 0.007443271526 + 1121 64 1604.70183 -304.3260453 -304.3327701 0.0001050752227 0.5024468837 0.4354527263 0.01523403567 + 1122 64 1604.70183 -304.3373255 -304.3397328 3.761365154e-05 0.4986605737 0.4426639499 0.01638593328 + 1123 64 1604.70183 -304.3495573 -304.3467402 4.401799522e-05 0.4122893049 0.2665571133 0.01298891811 + 1124 64 1604.70183 -304.3585048 -304.3468491 0.000182120248 0.3675834866 0.284577944 0.01318420378 + 1125 64 1604.70183 -304.36659 -304.3493543 0.0002693080732 0.3048365351 0.1894246511 0.01188901918 + 1126 64 1604.70183 -304.3727498 -304.3482961 0.0003820893069 0.2792738734 0.2496174364 0.01238798495 + 1127 64 1604.70183 -304.3741942 -304.2953059 0.001232629551 0.7003527696 1.159131838 0.02992619509 + 1128 64 1604.70183 -304.4004853 -304.3391168 0.0009588829549 0.3664357635 0.4811979703 0.01305363772 + 1129 64 1604.70183 -304.4067407 -304.346488 0.0009414496219 0.2605328793 0.2926965945 0.009242266699 + 1130 64 1604.70183 -304.4096809 -304.3494364 0.0009413202506 0.1888359994 0.1251155094 0.006745189005 + 1131 64 1604.70183 -304.4107347 -304.3497882 0.0009522881571 0.1633615494 0.1004341895 0.00757853201 + 1132 64 1604.70183 -304.4113387 -304.3501299 0.0009563884611 0.1443290546 0.04727131497 0.007499867237 + 1133 64 1604.70183 -304.4116073 -304.3501685 0.0009599808432 0.1358240848 0.04241239203 0.007602053204 + 1134 64 1604.70183 -304.4116752 -304.3502635 0.0009595571135 0.1333643305 0.02432923322 0.007543144243 + 1135 64 1604.70183 -304.4117148 -304.3503013 0.0009595871775 0.1318824038 0.02105703398 0.007609023488 # s_aP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1136 64 1604.70183 -309.5777032 -309.5645615 0.0002053393288 0.6834400777 1.174034422 0.03866147743 - 1137 64 1604.70183 -309.6334212 -309.6192877 0.0002208364055 0.4465649338 0.2107551128 0.01476889944 - 1138 64 1604.70183 -309.6507703 -309.6178884 0.0005137806116 0.6006782804 0.3533983686 0.01559935321 - 1139 64 1604.70183 -309.6941593 -309.6208873 0.00114487513 0.9276013844 0.8490534251 0.02071615257 - 1140 64 1604.70183 -309.7979238 -309.7123879 0.001336498381 1.424228187 1.843144508 0.03395945421 - 1141 64 1604.70183 -309.8330156 -309.7689498 0.001001028101 1.601150842 2.44211318 0.06464214008 - 1142 64 1604.70183 -309.8617196 -309.8072173 0.0008515984501 1.557467193 2.164385201 0.04448453065 - 1143 64 1604.70183 -309.8715378 -309.8197081 0.0008098385545 1.552132319 2.255019865 0.05441619809 - 1144 64 1604.70183 -309.8733819 -309.8236384 0.0007772409751 1.557819581 2.203594228 0.04944271476 - 1145 64 1604.70183 -309.8735578 -309.8238835 0.0007761603859 1.557313872 2.20362982 0.04950999261 - 1146 64 1604.70183 -309.8740539 -309.8245826 0.0007729890516 1.555903591 2.203531171 0.0497024944 - 1147 64 1604.70183 -309.6010453 -309.6085506 0.0001172696693 0.3863922592 0.5078419856 0.02171016302 - 1148 64 1604.70183 -309.8750118 -309.8258097 0.0007687836044 1.55271619 2.20380512 0.05011784282 - 1149 64 1604.70183 -309.8764077 -309.8275635 0.0007631913741 1.54633483 2.20431713 0.05091057754 - 1150 64 1604.70183 -309.8772896 -309.828368 0.0007644007942 1.533790028 2.20988047 0.05251740869 - 1151 64 1604.70183 -309.8770558 -309.8282987 0.0007618292895 1.541431938 2.205565897 0.05151548331 - 1152 64 1604.70183 -309.8777093 -309.8292816 0.0007566818361 1.538650243 2.200711234 0.05137007245 - 1153 64 1604.70183 -309.8796458 -309.8322164 0.0007410847213 1.530376912 2.185999735 0.05095057731 - 1154 64 1604.70183 -309.8835214 -309.8380237 0.0007109007105 1.513604984 2.156043025 0.05008854142 - 1155 64 1604.70183 -309.8911126 -309.8493878 0.0006519495995 1.48025854 2.094604659 0.04827445456 - 1156 64 1604.70183 -309.9057231 -309.8711276 0.0005405546291 1.413924708 1.974304378 0.04475694665 - 1157 64 1604.70183 -309.9326905 -309.9105879 0.0003453522359 1.282795104 1.739494388 0.03909586707 - 1158 64 1604.70183 -309.6050774 -309.6153095 0.0001598762135 0.3257813505 0.3247832504 0.01611071313 - 1159 64 1604.70183 -309.977415 -309.9735887 5.978652174e-05 1.031265328 1.308701431 0.03032882773 - 1160 64 1604.70183 -310.028986 -310.0361345 0.0001116954503 0.6689610598 0.8981766384 0.02505568215 - 1161 64 1604.70183 -310.0336342 -310.0386054 7.76754823e-05 0.6480090117 0.9679520871 0.02880439287 - 1162 64 1604.70183 -310.0434758 -310.0539583 0.0001637895501 0.5970450161 0.8749575048 0.02620802947 - 1163 64 1604.70183 -310.0668792 -310.0904039 0.0003675727105 0.4788929156 0.6430068668 0.01877273694 - 1164 64 1604.70183 -310.0862421 -310.1198924 0.000525786248 0.5088550562 0.6616123356 0.01917611005 - 1165 64 1604.70183 -310.0990403 -310.1379828 0.0006084773785 0.4233840646 0.4935629591 0.01240320014 - 1166 64 1604.70183 -310.1153545 -310.1566017 0.0006444876654 0.3651903406 0.5032513707 0.01669224071 - 1167 64 1604.70183 -310.125052 -310.1695802 0.0006957531357 0.270971836 0.2617804208 0.009417090232 - 1168 64 1604.70183 -310.127846 -310.1723392 0.0006952070749 0.2790430641 0.2705581096 0.009847922476 - 1169 64 1604.70183 -309.6080242 -309.6183459 0.0001612767713 0.3020183009 0.2305600362 0.01374122583 - 1170 64 1604.70183 -310.1323747 -310.1769834 0.0006970121506 0.2064065388 0.170313541 0.007023683745 - 1171 64 1604.70183 -310.1349208 -310.1787788 0.0006852811055 0.1762532226 0.1972305034 0.007077135986 - 1172 64 1604.70183 -310.1375838 -310.1815303 0.0006866645857 0.1370176219 0.1251851177 0.005726564461 - 1173 64 1604.70183 -310.1384256 -310.1820678 0.0006819102895 0.1467385177 0.1585959534 0.006435514711 - 1174 64 1604.70183 -310.1403525 -310.1841624 0.0006845305595 0.1242756623 0.09967902361 0.005540244129 - 1175 64 1604.70183 -310.1410783 -310.1846642 0.0006810298392 0.1299523323 0.1273746281 0.006159664364 - 1176 64 1604.70183 -310.1422831 -310.1859281 0.0006819533708 0.0937006069 0.07082877443 0.004984637247 - 1177 64 1604.70183 -310.1423451 -310.1859591 0.000681468407 0.09510381105 0.08070849483 0.004954353439 - 1178 64 1604.70183 -310.1426755 -310.1863376 0.0006822197817 0.08681883465 0.04493171576 0.004778629152 - 1179 64 1604.70183 -310.1426646 -310.1863486 0.0006825631555 0.08549591387 0.03516103194 0.004652638368 - 1180 64 1604.70183 -309.6114216 -309.6188774 0.0001164969204 0.3058863063 0.2627178404 0.01430271499 - 1181 64 1604.70183 -310.1428018 -310.1864675 0.0006822769334 0.08372095498 0.025736163 0.00453725522 - 1182 64 1604.70183 -310.1428787 -310.1865067 0.0006816868825 0.08527991019 0.0378189683 0.00460568588 - 1183 64 1604.70183 -310.1429797 -310.1865935 0.0006814657391 0.08149725078 0.02376550031 0.00434850789 - 1184 64 1604.70183 -310.1430553 -310.1866387 0.0006809916862 0.07971445183 0.02528965919 0.004233622778 - 1185 64 1604.70183 -310.1431433 -310.1866817 0.0006802885 0.07595019666 0.01685182506 0.004121080076 - 1186 64 1604.70183 -310.143205 -310.1866935 0.0006795072734 0.07356966195 0.02352505679 0.004139823576 - 1187 64 1604.70183 -309.6154868 -309.6208955 8.451102974e-05 0.2820198466 0.1627840742 0.01259008341 - 1188 64 1604.70183 -309.6191892 -309.6203363 1.792263192e-05 0.3049142953 0.1825192619 0.01324054635 - 1189 64 1604.70183 -309.6230869 -309.620892 3.429641949e-05 0.3343303114 0.1336064543 0.01317819505 - 1190 64 1604.70183 -309.6283683 -309.6193699 0.0001406002336 0.4019379697 0.2090184596 0.01490104806 - 1191 64 1604.70183 -310.0321099 -310.0309165 1.86473987e-05 0.7147561602 0.8565470368 0.02653575411 - 1192 64 1604.70183 -310.060662 -310.0664563 9.053637473e-05 0.4021589068 0.03680205134 0.02290849755 - 1193 64 1604.70183 -310.060503 -310.0665204 9.402241297e-05 0.3987799687 0.0486802411 0.02319799475 - 1194 64 1604.70183 -310.0595401 -310.0666919 0.0001117464124 0.4053557503 0.02927834268 0.02279233897 - 1195 64 1604.70183 -310.0590383 -310.066714 0.0001199335427 0.4089584915 0.03451481121 0.02264751474 - 1196 64 1604.70183 -310.0586363 -310.066808 0.0001276826253 0.4087705211 0.01985463832 0.0227986575 - 1197 64 1604.70183 -310.0584513 -310.0668162 0.00013070307 0.4090048519 0.02495493993 0.02288347487 - 1198 64 1604.70183 -310.0580685 -310.066846 0.0001371492791 0.4091847557 0.01344916451 0.02303104093 - 1199 64 1604.70183 -310.0580512 -310.0668458 0.0001374155426 0.409177168 0.01412536219 0.02304306721 - 1200 64 1604.70183 -310.0512251 -310.0551585 6.145997979e-05 0.5019992332 0.357326643 0.02317618988 - 1201 64 1604.70183 -310.0570328 -310.0589913 3.060177673e-05 0.4258692293 0.2588645421 0.02415501562 - 1202 64 1604.70183 -310.0589727 -310.0618428 4.484501334e-05 0.4091284099 0.1650632833 0.02315058278 - 1203 64 1604.70183 -310.0600931 -310.0632792 4.978325022e-05 0.4083304153 0.1621634578 0.02223467215 - 1204 64 1604.70183 -310.060956 -310.0647059 5.859289624e-05 0.4004597679 0.1048719784 0.02212463267 - 1205 64 1604.70183 -310.0612334 -310.0654337 6.562971778e-05 0.4022416306 0.11110601 0.02311160486 - 1206 64 1604.70183 -310.0609827 -310.0661409 8.059643951e-05 0.4044796404 0.0545589596 0.0227234083 - 1207 64 1604.70183 -310.060765 -310.066204 8.498441741e-05 0.4072248654 0.05988659423 0.02260929338 + 1136 64 1604.70183 -309.5939749 -309.5645615 0.0004595844058 1.042481962 1.174034422 0.04230934198 + 1137 64 1604.70183 -309.6874613 -309.6192877 0.001065213663 0.7106288561 0.2107551128 0.02879652225 + 1138 64 1604.70183 -309.7092957 -309.6178884 0.001428239714 0.8449996686 0.3533983686 0.02922896373 + 1139 64 1604.70183 -309.7578271 -309.6208873 0.002139684438 1.099469749 0.8490534251 0.03107201495 + 1140 64 1604.70183 -309.8528476 -309.7123879 0.002194683284 1.37279268 1.843144508 0.03966207599 + 1141 64 1604.70183 -309.7939091 -309.7689498 0.000389989035 1.65001414 2.44211318 0.071667575 + 1142 64 1604.70183 -309.8870529 -309.8072173 0.001247431644 1.410933438 2.164385201 0.05176980126 + 1143 64 1604.70183 -309.8611062 -309.8197081 0.0006468441883 1.487036798 2.255019865 0.06269289964 + 1144 64 1604.70183 -309.8811366 -309.8236384 0.0008984089001 1.435099033 2.203594228 0.05692002977 + 1145 64 1604.70183 -309.8809852 -309.8238835 0.0008922145475 1.435348376 2.20362982 0.05701200061 + 1146 64 1604.70183 -309.8805037 -309.8245826 0.000873766029 1.436237894 2.203531171 0.05726841126 + 1147 64 1604.70183 -309.6268622 -309.6085506 0.000286119352 0.7444745074 0.5078419856 0.02942035253 + 1148 64 1604.70183 -309.8794933 -309.8258097 0.0008388056284 1.437980235 2.20380512 0.05779115605 + 1149 64 1604.70183 -309.8769301 -309.8275635 0.0007713527711 1.442682302 2.20431713 0.05881236131 + 1150 64 1604.70183 -309.8698617 -309.828368 0.0006483385207 1.456639361 2.20988047 0.06076841279 + 1151 64 1604.70183 -309.8745659 -309.8282987 0.0007229249008 1.447218673 2.205565897 0.05956045903 + 1152 64 1604.70183 -309.8751502 -309.8292816 0.0007166965932 1.444468625 2.200711234 0.05942732844 + 1153 64 1604.70183 -309.876894 -309.8322164 0.0006980870326 1.436264194 2.185999735 0.05904323675 + 1154 64 1604.70183 -309.8803882 -309.8380237 0.0006619456023 1.419646393 2.156043025 0.05824731629 + 1155 64 1604.70183 -309.8872064 -309.8493878 0.0005909150198 1.386801415 2.094604659 0.05657607995 + 1156 64 1604.70183 -309.9002551 -309.8711276 0.0004551168635 1.322171922 1.974304378 0.05339947698 + 1157 64 1604.70183 -309.9240776 -309.9105879 0.0002107757394 1.19776339 1.739494388 0.04709599765 + 1158 64 1604.70183 -309.6353053 -309.6153095 0.0003124340142 0.6515553087 0.3247832504 0.0256553114 + 1159 64 1604.70183 -309.9624219 -309.9735887 0.0001744802149 0.9779995459 1.308701431 0.037387175 + 1160 64 1604.70183 -310.0017011 -310.0361345 0.0005380220477 0.7796196518 0.8981766384 0.02552330356 + 1161 64 1604.70183 -310.0036433 -310.0386054 0.0005462838527 0.8044175135 0.9679520871 0.02733703179 + 1162 64 1604.70183 -310.0147022 -310.0539583 0.0006133766872 0.7631750769 0.8749575048 0.02497782373 + 1163 64 1604.70183 -310.0419513 -310.0904039 0.0007570714943 0.6658632104 0.6430068668 0.02186984026 + 1164 64 1604.70183 -310.0696721 -310.1198924 0.0007846920739 0.6426457317 0.6616123356 0.02409482588 + 1165 64 1604.70183 -310.0858936 -310.1379828 0.0008138945053 0.5636695964 0.4935629591 0.01951872544 + 1166 64 1604.70183 -310.1078798 -310.1566017 0.0007612796268 0.5159424689 0.5032513707 0.01820581723 + 1167 64 1604.70183 -310.1216269 -310.1695802 0.0007492714497 0.4259260314 0.2617804208 0.01498323686 + 1168 64 1604.70183 -310.1262876 -310.1723392 0.0007195563892 0.4320999994 0.2705581096 0.01582296934 + 1169 64 1604.70183 -309.6420044 -309.6183459 0.0003696629115 0.6050675443 0.2305600362 0.02533957486 + 1170 64 1604.70183 -310.1329636 -310.1769834 0.0006878102971 0.3577127484 0.170313541 0.01434735469 + 1171 64 1604.70183 -310.1376041 -310.1787788 0.0006433541387 0.3071334389 0.1972305034 0.0145953777 + 1172 64 1604.70183 -310.1416715 -310.1815303 0.0006227938459 0.247095619 0.1251851177 0.01245295081 + 1173 64 1604.70183 -310.1432931 -310.1820678 0.0006058547817 0.230665764 0.1585959534 0.01225888942 + 1174 64 1604.70183 -310.145626 -310.1841624 0.0006021327372 0.2036063869 0.09967902361 0.01131568894 + 1175 64 1604.70183 -310.1465841 -310.1846642 0.0005950019602 0.1976077111 0.1273746281 0.01174730572 + 1176 64 1604.70183 -310.1471679 -310.1859281 0.0006056283475 0.2128606688 0.07082877443 0.01086160194 + 1177 64 1604.70183 -310.147121 -310.1859591 0.0006068450796 0.2189356958 0.08070849483 0.01074889747 + 1178 64 1604.70183 -310.1476366 -310.1863376 0.0006047024658 0.2121390985 0.04493171576 0.01145685728 + 1179 64 1604.70183 -310.1476 -310.1863486 0.0006054478588 0.2119842405 0.03516103194 0.01128021348 + 1180 64 1604.70183 -309.6512902 -309.6188774 0.0005064491428 0.5585152028 0.2627178404 0.02741256001 + 1181 64 1604.70183 -310.1478203 -310.1864675 0.0006038638655 0.2083655474 0.025736163 0.01110242738 + 1182 64 1604.70183 -310.1479637 -310.1865067 0.0006022333986 0.2066238608 0.0378189683 0.0110066539 + 1183 64 1604.70183 -310.1481849 -310.1865935 0.0006001338932 0.2013276347 0.02376550031 0.0110268911 + 1184 64 1604.70183 -310.1483978 -310.1866387 0.0005975145907 0.1965173334 0.02528965919 0.01112111085 + 1185 64 1604.70183 -310.1485247 -310.1866817 0.0005962046546 0.1944791722 0.01685182506 0.01104102169 + 1186 64 1604.70183 -310.1486108 -310.1866935 0.0005950416497 0.1933466436 0.02352505679 0.01109009851 + 1187 64 1604.70183 -309.6583744 -309.6208955 0.0005856069534 0.5397504393 0.1627840742 0.02637764289 + 1188 64 1604.70183 -309.6654669 -309.6203363 0.0007051655972 0.5676374975 0.1825192619 0.02582782848 + 1189 64 1604.70183 -309.6719257 -309.620892 0.0007974018076 0.6002586829 0.1336064543 0.0260690822 + 1190 64 1604.70183 -309.6806101 -309.6193699 0.0009568793986 0.6689305421 0.2090184596 0.02873655977 + 1191 64 1604.70183 -309.5605312 -310.0309165 0.007349769088 0.9967984799 0.8565470368 0.03475570827 + 1192 64 1604.70183 -309.6060192 -310.0664563 0.007194329335 0.6339022122 0.03680205134 0.03522978684 + 1193 64 1604.70183 -309.6068663 -310.0665204 0.007182096547 0.6264560805 0.0486802411 0.03521236941 + 1194 64 1604.70183 -309.60665 -310.0666919 0.007188155192 0.627312282 0.02927834268 0.03473339461 + 1195 64 1604.70183 -309.6064923 -310.066714 0.007190963717 0.6283123971 0.03451481121 0.03464048645 + 1196 64 1604.70183 -309.6058385 -310.066808 0.007202647395 0.6297386535 0.01985463832 0.03485262087 + 1197 64 1604.70183 -309.6055619 -310.0668162 0.007207099912 0.6304509189 0.02495493993 0.03494834377 + 1198 64 1604.70183 -309.6048434 -310.066846 0.007218791348 0.6323968556 0.01344916451 0.03476062476 + 1199 64 1604.70183 -309.6048119 -310.0668458 0.007219279289 0.6324896306 0.01412536219 0.03473563069 + 1200 64 1604.70183 -309.5845616 -310.0551585 0.007353076704 0.7808800092 0.357326643 0.03573899284 + 1201 64 1604.70183 -309.5927658 -310.0589913 0.007284773515 0.695461443 0.2588645421 0.0383699539 + 1202 64 1604.70183 -309.59541 -310.0618428 0.007288011917 0.6766241768 0.1650632833 0.03708462068 + 1203 64 1604.70183 -309.5977426 -310.0632792 0.007274008781 0.6640417246 0.1621634578 0.03569625237 + 1204 64 1604.70183 -309.5997339 -310.0647059 0.007265188474 0.6591233782 0.1048719784 0.03582841076 + 1205 64 1604.70183 -309.602011 -310.0654337 0.007240978769 0.6580053225 0.11110601 0.03612368852 + 1206 64 1604.70183 -309.6041829 -310.0661409 0.007218093489 0.6471700661 0.0545589596 0.03548022544 + 1207 64 1604.70183 -309.6048764 -310.066204 0.007208243064 0.6443892186 0.05988659423 0.03526912734 # s_aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1208 64 1604.70183 -306.8694252 -306.8765446 0.0001112410853 1.273677454 1.550741673 0.02661390837 - 1209 64 1604.70183 -306.9508516 -306.9635484 0.0001983869449 0.3618107772 0.08313926166 0.01943347518 - 1210 64 1604.70183 -306.9506918 -306.9641139 0.0002097204029 0.3582906755 0.04751845787 0.01877015744 - 1211 64 1604.70183 -306.9504625 -306.9642579 0.000215552235 0.3585307098 0.05885677407 0.01834079869 - 1212 64 1604.70183 -306.9502392 -306.9645616 0.000223788051 0.3587334733 0.03569772073 0.01804913211 - 1213 64 1604.70183 -306.9500406 -306.9646359 0.0002280516175 0.3600740981 0.04336334878 0.01805264112 - 1214 64 1604.70183 -306.9500291 -306.9647287 0.0002296815694 0.3608257155 0.02612272166 0.01824367202 - 1215 64 1604.70183 -306.9500044 -306.9647237 0.0002299896058 0.3613517522 0.03123046945 0.01827836317 - 1216 64 1604.70183 -306.9502832 -306.9647937 0.0002267265254 0.3588299785 0.01837334842 0.01837289166 - 1217 64 1604.70183 -306.950381 -306.9647952 0.000225221797 0.3581175156 0.02338071211 0.01842580699 - 1218 64 1604.70183 -306.9308239 -306.9489638 0.0002834350512 0.5700281496 0.4964505719 0.01439035785 - 1219 64 1604.70183 -306.9395181 -306.95465 0.0002364369684 0.4525532716 0.3360787319 0.01609072692 - 1220 64 1604.70183 -306.9443862 -306.9587198 0.0002239617801 0.3939011215 0.1913594238 0.01649350176 - 1221 64 1604.70183 -306.9476109 -306.9598374 0.0001910397342 0.362286192 0.1824304626 0.01957582433 - 1222 64 1604.70183 -306.9491859 -306.9613685 0.0001903537534 0.351275733 0.1314812763 0.01935562436 - 1223 64 1604.70183 -306.951477 -306.9618848 0.000162621844 0.3435550344 0.191630116 0.02146345228 - 1224 64 1604.70183 -306.9510771 -306.9622122 0.0001739849471 0.3427719377 0.1490140669 0.02004924022 - 1225 64 1604.70183 -306.9511513 -306.9634019 0.0001914166877 0.3512996548 0.07684625941 0.01945414086 + 1208 64 1604.70183 -306.7940264 -306.8765446 0.001289347418 1.436190359 1.550741673 0.03721758762 + 1209 64 1604.70183 -306.8894549 -306.9635484 0.001157710078 0.6511021761 0.08313926166 0.03789594844 + 1210 64 1604.70183 -306.8878195 -306.9641139 0.001192100849 0.6612287631 0.04751845787 0.03761883389 + 1211 64 1604.70183 -306.886725 -306.9642579 0.001211450511 0.6683083001 0.05885677407 0.03743087052 + 1212 64 1604.70183 -306.8860368 -306.9645616 0.001226950694 0.6673935665 0.03569772073 0.03741160522 + 1213 64 1604.70183 -306.8855875 -306.9646359 0.001235131461 0.6672982674 0.04336334878 0.03745596933 + 1214 64 1604.70183 -306.8855044 -306.9647287 0.001237879323 0.6642925966 0.02612272166 0.03766214156 + 1215 64 1604.70183 -306.8854596 -306.9647237 0.001238501405 0.6636461446 0.03123046945 0.03772618844 + 1216 64 1604.70183 -306.8853229 -306.9647937 0.00124173124 0.6625451406 0.01837334842 0.03767640172 + 1217 64 1604.70183 -306.8852402 -306.9647952 0.001243045871 0.6621981567 0.02338071211 0.03764984558 + 1218 64 1604.70183 -306.8636419 -306.9489638 0.00133315384 0.8586751615 0.4964505719 0.03180862124 + 1219 64 1604.70183 -306.8773691 -306.95465 0.001207514596 0.7196511533 0.3360787319 0.03519210689 + 1220 64 1604.70183 -306.8832502 -306.9587198 0.001179212158 0.6761323324 0.1913594238 0.0356272 + 1221 64 1604.70183 -306.887327 -306.9598374 0.001132975862 0.6517017364 0.1824304626 0.03608271186 + 1222 64 1604.70183 -306.8893942 -306.9613685 0.001124598956 0.6405257704 0.1314812763 0.03706073008 + 1223 64 1604.70183 -306.892665 -306.9618848 0.00108155889 0.6283523874 0.191630116 0.0400332208 + 1224 64 1604.70183 -306.8920247 -306.9622122 0.001096679517 0.6294900254 0.1490140669 0.03915852092 + 1225 64 1604.70183 -306.8905945 -306.9634019 0.001137615579 0.6415643672 0.07684625941 0.03832476246 # s_iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1226 65 1604.70183 -308.1308656 -307.9990581 0.002027808169 3.312358129 3.441754242 0.03974328903 - 1227 65 1604.70183 -308.4935077 -308.4144059 0.001216950455 0.2204746211 0.08997623964 0.01140787215 - 1228 65 1604.70183 -308.493964 -308.4146382 0.00122039707 0.2242597828 0.1092471882 0.0117793535 - 1229 65 1604.70183 -308.4946624 -308.4154013 0.001219402251 0.2216749387 0.06911367211 0.0112958167 - 1230 65 1604.70183 -308.4949721 -308.415618 0.00122083348 0.2263222867 0.08345509896 0.01117642419 - 1231 65 1604.70183 -308.4956655 -308.4161263 0.001223680138 0.2216498002 0.05432206118 0.01121938548 - 1232 65 1604.70183 -308.4959321 -308.4162335 0.001226132502 0.2225245932 0.06705929869 0.01146979478 - 1233 65 1604.70183 -308.4964861 -308.4165185 0.001230271527 0.2191140119 0.04128920457 0.01133223525 - 1234 65 1604.70183 -308.4965166 -308.41652 0.001230717188 0.2193697587 0.04492898089 0.0113556754 - 1235 65 1604.70183 -308.4969748 -308.4167061 0.001234902225 0.2186184326 0.03427145373 0.01127119188 - 1236 65 1604.70183 -308.497109 -308.4167327 0.001236558333 0.2193059385 0.04208936552 0.01127431555 - 1237 65 1604.70183 -308.4112135 -308.3156704 0.00146989468 0.8674572204 1.095651338 0.02566664461 - 1238 65 1604.70183 -308.4976901 -308.4169299 0.001242464643 0.2175999269 0.03151013935 0.01107750138 - 1239 65 1604.70183 -308.4978286 -308.416954 0.001244224368 0.2176249533 0.03865944535 0.01106188349 - 1240 65 1604.70183 -308.4985279 -308.4170952 0.001252810329 0.2144352857 0.0222460715 0.01104828823 - 1241 65 1604.70183 -308.4987972 -308.4171212 0.001256553643 0.2138024803 0.02719889895 0.01110933892 - 1242 65 1604.70183 -308.4992879 -308.4171286 0.001263989709 0.2090579699 0.0194709944 0.01102870742 - 1243 65 1604.70183 -308.4992127 -308.4171356 0.001262725255 0.209591013 0.01523572781 0.01100922781 - 1244 65 1604.70183 -308.4187415 -308.3230075 0.001472830751 0.8520356136 1.126599892 0.02668015716 - 1245 65 1604.70183 -308.4532514 -308.3701717 0.001278148597 0.5532575459 0.648593671 0.01694048704 - 1246 65 1604.70183 -308.4665046 -308.3853208 0.001248981955 0.5226857641 0.6385477863 0.01537473856 - 1247 65 1604.70183 -308.4811748 -308.4029863 0.001202899287 0.3495981949 0.3442512187 0.01168365309 - 1248 65 1604.70183 -308.4863462 -308.4075278 0.001212590428 0.337452666 0.3449502837 0.01285148809 - 1249 65 1604.70183 -308.4914541 -308.4127166 0.001211345595 0.2380927141 0.1481680844 0.01142475456 - 1250 65 1604.70183 -308.4922914 -308.4130973 0.001218370614 0.2321845286 0.1597902756 0.011667497 - 1251 65 1604.70183 -308.6418412 -308.6167958 0.0003853138938 2.581750098 2.852768231 0.04013552544 - 1252 65 1604.70183 -308.8919996 -308.9170738 0.0003857580272 0.3642872701 0.1352086416 0.01983897055 - 1253 65 1604.70183 -308.8916346 -308.9177141 0.0004012220841 0.3754133051 0.1628826239 0.02023037015 - 1254 65 1604.70183 -308.8914948 -308.9193611 0.0004287122037 0.3542761004 0.08820903018 0.01950663883 - 1255 65 1604.70183 -308.8909061 -308.9195378 0.0004404877336 0.3596571649 0.107968378 0.01950310014 - 1256 65 1604.70183 -308.8900807 -308.920185 0.0004631424682 0.3606808621 0.06171824913 0.01884812946 - 1257 65 1604.70183 -308.8899661 -308.9201947 0.0004650556212 0.3613295321 0.06652360994 0.01884950679 - 1258 65 1604.70183 -308.8896592 -308.9204921 0.0004743516253 0.3607807693 0.03993431489 0.01866303703 - 1259 65 1604.70183 -308.8894952 -308.920519 0.000477288366 0.3617405885 0.04802080375 0.0186907966 - 1260 65 1604.70183 -308.8893036 -308.9206738 0.0004826180517 0.3579000371 0.03157448802 0.01875857584 - 1261 65 1604.70183 -308.8892444 -308.9206785 0.0004836022626 0.3577070621 0.03684938922 0.01880526673 - 1262 65 1604.70183 -308.8384488 -308.8525904 0.0002175637884 0.8208289276 0.8898080397 0.02462628454 - 1263 65 1604.70183 -308.8889471 -308.9207652 0.0004895084356 0.3576700786 0.0258968568 0.01864667858 - 1264 65 1604.70183 -308.8888265 -308.920767 0.0004913931993 0.3579593996 0.03383547696 0.0186061564 - 1265 65 1604.70183 -308.888483 -308.920822 0.0004975232722 0.3597031519 0.0173254023 0.01857218214 - 1266 65 1604.70183 -308.8884445 -308.9208223 0.0004981200004 0.3600013092 0.0181348984 0.01857657975 - 1267 65 1604.70183 -308.8502657 -308.8649401 0.0002257592317 0.7440502763 0.8198898761 0.02452795154 - 1268 65 1604.70183 -308.8712194 -308.8899041 0.0002874577168 0.5404206322 0.4426657752 0.02156610049 - 1269 65 1604.70183 -308.88007 -308.8965266 0.0002531785105 0.4751324312 0.4287734665 0.02344123901 - 1270 65 1604.70183 -308.8859088 -308.9050188 0.0002939998762 0.4105580786 0.2665119179 0.02196528973 - 1271 65 1604.70183 -308.8878657 -308.9083473 0.0003151012009 0.4489010697 0.3056093386 0.02181889349 - 1272 65 1604.70183 -308.8908215 -308.9130965 0.0003426931828 0.3835503671 0.1844420899 0.02024105552 - 1273 65 1604.70183 -308.8913466 -308.9140188 0.0003488028437 0.3714742918 0.2282513436 0.02016757426 - 1274 65 1604.70183 -309.4100325 -309.3691182 0.0006294521191 1.594805808 2.020276788 0.0413871142 - 1275 65 1604.70183 -309.5176246 -309.5146967 4.504451094e-05 0.3583991442 0.06118717011 0.01847011255 - 1276 65 1604.70183 -309.5178212 -309.5148047 4.640708009e-05 0.3618685157 0.07058777014 0.01860793031 - 1277 65 1604.70183 -309.5186971 -309.5151345 5.480838201e-05 0.3455821078 0.04201719477 0.01840661412 - 1278 65 1604.70183 -309.5191682 -309.5152025 6.100976161e-05 0.3389297372 0.0580625214 0.01844818788 - 1279 65 1604.70183 -309.5197697 -309.5154343 6.669906204e-05 0.3343301046 0.03531064522 0.01814208046 - 1280 65 1604.70183 -309.5200197 -309.5154715 6.997241555e-05 0.3332897678 0.04223218265 0.01797349509 - 1281 65 1604.70183 -309.5201919 -309.5156045 7.05759528e-05 0.3359211242 0.02606522271 0.01774668842 - 1282 65 1604.70183 -309.5202272 -309.5156119 7.100431273e-05 0.3374566553 0.03465477955 0.01771615137 - 1283 65 1604.70183 -309.5205576 -309.5156876 7.492275636e-05 0.3412386891 0.02432195266 0.01788631689 - 1284 65 1604.70183 -309.5205491 -309.5156871 7.479970682e-05 0.3410531198 0.02398627549 0.01786736625 - 1285 65 1604.70183 -309.4925408 -309.4863816 9.475695282e-05 0.5945664161 0.6088466764 0.02083871171 - 1286 65 1604.70183 -309.4973357 -309.4925326 7.389518297e-05 0.5658787133 0.5367648908 0.02032573503 - 1287 65 1604.70183 -309.5069 -309.503522 5.196910251e-05 0.4441259499 0.3010106009 0.01906076966 - 1288 65 1604.70183 -309.5114036 -309.5069551 6.843913388e-05 0.3995386666 0.2862146586 0.02032920492 - 1289 65 1604.70183 -309.5147317 -309.5108334 5.997422416e-05 0.3537699265 0.1736893616 0.01911768237 - 1290 65 1604.70183 -309.5164994 -309.5124736 6.193628131e-05 0.3505430747 0.1747690184 0.01979343044 - 1291 65 1604.70183 -309.5170385 -309.513947 4.756199699e-05 0.351136184 0.09145900731 0.01872735191 - 1292 65 1604.70183 -309.5169578 -309.5140637 4.452380965e-05 0.3582184917 0.1055625178 0.01853919209 - 1293 65 1604.70183 -309.0601129 -308.9876108 0.001115417968 3.165768953 3.369528918 0.05173340488 - 1294 65 1604.70183 -309.3451205 -309.3185853 0.0004082342582 0.4723921299 0.1300677154 0.02498709328 - 1295 65 1604.70183 -309.345854 -309.318886 0.0004148920897 0.470005331 0.1593159524 0.02524409125 - 1296 65 1604.70183 -309.3467764 -309.3207419 0.0004005310106 0.468930475 0.1009829002 0.02510440437 - 1297 65 1604.70183 -309.3468521 -309.321086 0.0003964017968 0.4743709578 0.1287832777 0.02534758357 - 1298 65 1604.70183 -309.3469912 -309.3223733 0.0003787367655 0.4712810238 0.07485259621 0.02528209628 - 1299 65 1604.70183 -309.3468433 -309.322468 0.0003750046922 0.4736415282 0.08949052748 0.0252677499 - 1300 65 1604.70183 -309.3463816 -309.3230186 0.0003594310378 0.480302664 0.05851577257 0.02518413082 - 1301 65 1604.70183 -309.3461753 -309.3230433 0.0003558772356 0.4833299782 0.06872746543 0.02519709068 - 1302 65 1604.70183 -309.3459244 -309.3233695 0.0003469981656 0.4839339196 0.03873356362 0.02502809669 - 1303 65 1604.70183 -309.3458773 -309.3233729 0.0003462220456 0.4842221831 0.04249452865 0.0250389461 - 1304 65 1604.70183 -309.2955144 -309.2696756 0.0003975191306 0.7262239181 0.6965971345 0.02939402074 - 1305 65 1604.70183 -309.3460797 -309.3234569 0.0003480430428 0.4856660778 0.02794548003 0.02519116054 - 1306 65 1604.70183 -309.346083 -309.3234554 0.0003481168469 0.4856909716 0.02854991492 0.02518874459 - 1307 65 1604.70183 -309.3465674 -309.3235117 0.0003547038957 0.4816064208 0.01648901944 0.02526745281 - 1308 65 1604.70183 -309.3466012 -309.3235109 0.0003552359657 0.481371967 0.01772431779 0.02527762062 - 1309 65 1604.70183 -309.2980467 -309.2717447 0.0004046465666 0.7123303666 0.6965989888 0.02968397915 - 1310 65 1604.70183 -309.3122307 -309.2899774 0.0003423576437 0.5991961605 0.4077923177 0.02635131568 - 1311 65 1604.70183 -309.3198656 -309.2966514 0.0003571420308 0.5683034766 0.392635015 0.02832745092 - 1312 65 1604.70183 -309.3268088 -309.304246 0.0003471205478 0.5310782671 0.2714570542 0.02671814889 - 1313 65 1604.70183 -309.3338875 -309.3094173 0.0003764648719 0.5238592817 0.3024801867 0.0265612085 - 1314 65 1604.70183 -309.3396725 -309.314558 0.0003863770509 0.4907911593 0.1807447293 0.02554464636 - 1315 65 1604.70183 -309.3419368 -309.3156286 0.0004047425221 0.4978849227 0.219559556 0.02536090928 - 1316 65 1604.70183 -309.0601129 -308.9876108 0.001115417968 3.165768953 3.369528918 0.05173340488 - 1317 65 1604.70183 -309.3451205 -309.3185853 0.0004082342582 0.4723921299 0.1300677154 0.02498709328 - 1318 65 1604.70183 -309.345854 -309.318886 0.0004148920897 0.470005331 0.1593159524 0.02524409125 - 1319 65 1604.70183 -309.3467764 -309.3207419 0.0004005310106 0.468930475 0.1009829002 0.02510440437 - 1320 65 1604.70183 -309.3468521 -309.321086 0.0003964017968 0.4743709578 0.1287832777 0.02534758357 - 1321 65 1604.70183 -309.3469912 -309.3223733 0.0003787367655 0.4712810238 0.07485259621 0.02528209628 - 1322 65 1604.70183 -309.3468433 -309.322468 0.0003750046922 0.4736415282 0.08949052748 0.0252677499 - 1323 65 1604.70183 -309.3463816 -309.3230186 0.0003594310378 0.480302664 0.05851577257 0.02518413082 - 1324 65 1604.70183 -309.3461753 -309.3230433 0.0003558772356 0.4833299782 0.06872746543 0.02519709068 - 1325 65 1604.70183 -309.3459244 -309.3233695 0.0003469981656 0.4839339196 0.03873356362 0.02502809669 - 1326 65 1604.70183 -309.3458773 -309.3233729 0.0003462220456 0.4842221831 0.04249452865 0.0250389461 - 1327 65 1604.70183 -309.2955144 -309.2696756 0.0003975191306 0.7262239181 0.6965971345 0.02939402074 - 1328 65 1604.70183 -309.3460797 -309.3234569 0.0003480430428 0.4856660778 0.02794548003 0.02519116054 - 1329 65 1604.70183 -309.346083 -309.3234554 0.0003481168469 0.4856909716 0.02854991492 0.02518874459 - 1330 65 1604.70183 -309.3465674 -309.3235117 0.0003547038957 0.4816064208 0.01648901944 0.02526745281 - 1331 65 1604.70183 -309.3466012 -309.3235109 0.0003552359657 0.481371967 0.01772431779 0.02527762062 - 1332 65 1604.70183 -309.2980467 -309.2717447 0.0004046465666 0.7123303666 0.6965989888 0.02968397915 - 1333 65 1604.70183 -309.3122307 -309.2899774 0.0003423576437 0.5991961605 0.4077923177 0.02635131568 - 1334 65 1604.70183 -309.3198656 -309.2966514 0.0003571420308 0.5683034766 0.392635015 0.02832745092 - 1335 65 1604.70183 -309.3268088 -309.304246 0.0003471205478 0.5310782671 0.2714570542 0.02671814889 - 1336 65 1604.70183 -309.3338875 -309.3094173 0.0003764648719 0.5238592817 0.3024801867 0.0265612085 - 1337 65 1604.70183 -309.3396725 -309.314558 0.0003863770509 0.4907911593 0.1807447293 0.02554464636 - 1338 65 1604.70183 -309.3419368 -309.3156286 0.0004047425221 0.4978849227 0.219559556 0.02536090928 - 1339 65 1604.70183 -308.9588898 -308.9630782 6.443668663e-05 2.692930115 2.800626938 0.0392814272 - 1340 65 1604.70183 -309.1751203 -309.2065215 0.000483095673 0.3894325018 0.138418872 0.02066259421 - 1341 65 1604.70183 -309.1771988 -309.2079046 0.0004723961674 0.368344751 0.1695431883 0.02114212547 - 1342 65 1604.70183 -309.1787119 -309.209983 0.0004810939916 0.3714621888 0.1308716977 0.02051059862 - 1343 65 1604.70183 -309.1788007 -309.2100901 0.0004813753605 0.3768315982 0.1474462682 0.02047667162 - 1344 65 1604.70183 -309.1801625 -309.2120228 0.0004901599576 0.3615354074 0.1313400831 0.01946498831 - 1345 65 1604.70183 -309.1802349 -309.2121515 0.0004910260497 0.3652916249 0.1467476357 0.01934538618 - 1346 65 1604.70183 -309.1817592 -309.2140983 0.000497524333 0.3498274714 0.09611299438 0.01914069878 - 1347 65 1604.70183 -309.18251 -309.2149834 0.0004995916545 0.3469826096 0.1160960545 0.01912621623 - 1348 65 1604.70183 -309.1835237 -309.2164585 0.0005066879454 0.3491971155 0.07866559763 0.01893239027 - 1349 65 1604.70183 -309.1841119 -309.2175399 0.0005142763948 0.3765818741 0.1578762878 0.01915386292 - 1350 65 1604.70183 -309.1412431 -309.1662917 0.0003853624269 0.7111288806 0.7475202955 0.02328863607 - 1351 65 1604.70183 -309.1854811 -309.2177195 0.0004959753993 0.3514904944 0.1872886534 0.01993368389 - 1352 65 1604.70183 -309.185306 -309.218303 0.0005076474881 0.3438815682 0.07405831134 0.01924968343 - 1353 65 1604.70183 -309.1855428 -309.2185313 0.0005075152697 0.3514129629 0.0851505638 0.01918854907 - 1354 65 1604.70183 -309.1855407 -309.2185433 0.0005077323353 0.3474313754 0.06798810227 0.01918589044 - 1355 65 1604.70183 -309.185807 -309.2188022 0.0005076192833 0.3453786575 0.04126023346 0.0192393521 - 1356 65 1604.70183 -309.1858943 -309.218868 0.0005072879192 0.3461368862 0.04668529029 0.01931387178 - 1357 65 1604.70183 -309.1860776 -309.2190464 0.0005072129846 0.3420456384 0.02864289769 0.0195055261 - 1358 65 1604.70183 -309.1861773 -309.2191158 0.0005067474388 0.339671502 0.04103123196 0.01968947854 - 1359 65 1604.70183 -309.1860398 -309.2193034 0.0005117474198 0.3439496504 0.03118479854 0.019533356 - 1360 65 1604.70183 -309.1857615 -309.2194759 0.0005186820112 0.35116792 0.04280295274 0.01931513705 - 1361 65 1604.70183 -309.1452729 -309.1692546 0.0003689488524 0.7076915172 0.7633188526 0.02381514871 - 1362 65 1604.70183 -309.1857493 -309.2196605 0.0005217114194 0.3502797239 0.02997866313 0.019352141 - 1363 65 1604.70183 -309.1857045 -309.2197312 0.0005234885239 0.3508911117 0.03975648274 0.01939151562 - 1364 65 1604.70183 -309.1597875 -309.187105 0.0004202694615 0.48201602 0.3835624808 0.02297946885 - 1365 65 1604.70183 -309.1610921 -309.1882585 0.0004179446454 0.5156414543 0.4423665736 0.02383951605 - 1366 65 1604.70183 -309.1661062 -309.1955048 0.0004522863042 0.4309320505 0.2406913048 0.02219597775 - 1367 65 1604.70183 -309.166661 -309.1967467 0.0004628578954 0.4626176074 0.2826530301 0.02185965529 - 1368 65 1604.70183 -309.1697606 -309.2007993 0.0004775186929 0.4286266943 0.1910941657 0.02109445577 - 1369 65 1604.70183 -309.1719828 -309.2034724 0.0004844556865 0.4291394113 0.2151638473 0.02088102192 + 1226 65 1604.70183 -308.3245323 -307.9990581 0.005007295468 2.779238427 3.441754242 0.0564733976 + 1227 65 1604.70183 -308.6062887 -308.4144059 0.00295204378 0.4578514533 0.08997623964 0.02420998641 + 1228 65 1604.70183 -308.6055773 -308.4146382 0.002937523765 0.4584084776 0.1092471882 0.02490085311 + 1229 65 1604.70183 -308.6045705 -308.4154013 0.00291029648 0.4693834391 0.06911367211 0.02432315421 + 1230 65 1604.70183 -308.6035094 -308.415618 0.002890637227 0.4809216623 0.08345509896 0.02444515726 + 1231 65 1604.70183 -308.603799 -308.4161263 0.002887272394 0.4697178201 0.05432206118 0.02420273158 + 1232 65 1604.70183 -308.6038418 -308.4162335 0.002886282025 0.4650675308 0.06705929869 0.02438636151 + 1233 65 1604.70183 -308.604266 -308.4165185 0.002888423507 0.4667061659 0.04128920457 0.02409367861 + 1234 65 1604.70183 -308.6042863 -308.41652 0.002888713037 0.4670287394 0.04492898089 0.0241174584 + 1235 65 1604.70183 -308.604936 -308.4167061 0.002895844076 0.4573130331 0.03427145373 0.02422200144 + 1236 65 1604.70183 -308.6051351 -308.4167327 0.002898497677 0.4543908288 0.04208936552 0.02430817684 + 1237 65 1604.70183 -308.553737 -308.3156704 0.00366256298 0.8384152044 1.095651338 0.03227305993 + 1238 65 1604.70183 -308.6054431 -308.4169299 0.002900203622 0.4563577741 0.03151013935 0.02443940782 + 1239 65 1604.70183 -308.6055104 -308.416954 0.002900867327 0.4570720962 0.03865944535 0.02450994651 + 1240 65 1604.70183 -308.6057944 -308.4170952 0.002903065087 0.4534296803 0.0222460715 0.02449898396 + 1241 65 1604.70183 -308.6058892 -308.4171212 0.002904121968 0.452244027 0.02719889895 0.02456219314 + 1242 65 1604.70183 -308.605998 -308.4171286 0.002905683071 0.4520501264 0.0194709944 0.02444849031 + 1243 65 1604.70183 -308.6059889 -308.4171356 0.002905435143 0.4519485406 0.01523572781 0.02442680201 + 1244 65 1604.70183 -308.5582384 -308.3230075 0.003618937468 0.8840435789 1.126599892 0.03316346122 + 1245 65 1604.70183 -308.5889362 -308.3701717 0.003365606988 0.5738521171 0.648593671 0.0261393975 + 1246 65 1604.70183 -308.5962522 -308.3853208 0.003245098146 0.5938140994 0.6385477863 0.02559685056 + 1247 65 1604.70183 -308.606079 -308.4029863 0.003124502293 0.4578607675 0.3442512187 0.02364124611 + 1248 65 1604.70183 -308.6077906 -308.4075278 0.003080965156 0.4339111045 0.3449502837 0.02523779591 + 1249 65 1604.70183 -308.6077775 -308.4127166 0.003000936791 0.4401942405 0.1481680844 0.02406430222 + 1250 65 1604.70183 -308.6067208 -308.4130973 0.002978822432 0.4651986498 0.1597902756 0.02438340607 + 1251 65 1604.70183 -308.5129528 -308.6167958 0.001597584519 1.885046161 2.852768231 0.05973364256 + 1252 65 1604.70183 -308.6893707 -308.9170738 0.003503125018 0.6150577369 0.1352086416 0.03081898361 + 1253 65 1604.70183 -308.6888476 -308.9177141 0.003521023324 0.614005485 0.1628826239 0.03138986735 + 1254 65 1604.70183 -308.6881077 -308.9193611 0.003557743972 0.6232536546 0.08820903018 0.03105875083 + 1255 65 1604.70183 -308.6873139 -308.9195378 0.003572675242 0.6323740729 0.107968378 0.03120069735 + 1256 65 1604.70183 -308.6875174 -308.920185 0.00357950125 0.6228257887 0.06171824913 0.03056227961 + 1257 65 1604.70183 -308.6875078 -308.9201947 0.003579798697 0.6222215452 0.06652360994 0.03057202706 + 1258 65 1604.70183 -308.6874764 -308.9204921 0.003584857426 0.6255809959 0.03993431489 0.0304205104 + 1259 65 1604.70183 -308.6874161 -308.920519 0.003586197535 0.6272557332 0.04802080375 0.03043784453 + 1260 65 1604.70183 -308.6876272 -308.9206738 0.003585332618 0.6206944914 0.03157448802 0.03063747616 + 1261 65 1604.70183 -308.6876511 -308.9206785 0.003585038346 0.6195972909 0.03684938922 0.03068796569 + 1262 65 1604.70183 -308.6613362 -308.8525904 0.002942372596 0.753006838 0.8898080397 0.03304418026 + 1263 65 1604.70183 -308.6872032 -308.9207652 0.003593261355 0.6269996274 0.0258968568 0.03065805801 + 1264 65 1604.70183 -308.6870229 -308.920767 0.003596062737 0.6298073872 0.03383547696 0.03064302277 + 1265 65 1604.70183 -308.6873404 -308.920822 0.003592024336 0.6256914959 0.0173254023 0.03056894005 + 1266 65 1604.70183 -308.6873666 -308.9208223 0.00359162532 0.6253507343 0.0181348984 0.03056264783 + 1267 65 1604.70183 -308.671299 -308.8649401 0.002979093204 0.6908658956 0.8198898761 0.03534699802 + 1268 65 1604.70183 -308.683397 -308.8899041 0.003177032222 0.6056439454 0.4426657752 0.03163046574 + 1269 65 1604.70183 -308.6878328 -308.8965266 0.003210673257 0.5986342738 0.4287734665 0.03389115126 + 1270 65 1604.70183 -308.6905291 -308.9050188 0.003299841534 0.5862508808 0.2665119179 0.03185464724 + 1271 65 1604.70183 -308.6899542 -308.9083473 0.003359893501 0.6062780124 0.3056093386 0.03082861957 + 1272 65 1604.70183 -308.6904503 -308.9130965 0.003425326912 0.6046359548 0.1844420899 0.03031368212 + 1273 65 1604.70183 -308.6890939 -308.9140188 0.00346038267 0.6255269726 0.2282513436 0.03063133503 + 1274 65 1604.70183 -309.4256152 -309.3691182 0.0008691848536 1.437816509 2.020276788 0.05677028211 + 1275 65 1604.70183 -309.5400913 -309.5146967 0.0003906854525 0.731846294 0.06118717011 0.03718273515 + 1276 65 1604.70183 -309.5407782 -309.5148047 0.0003995918581 0.7281858039 0.07058777014 0.03729643485 + 1277 65 1604.70183 -309.5413209 -309.5151345 0.0004028677679 0.7280034217 0.04201719477 0.03712978584 + 1278 65 1604.70183 -309.5415898 -309.5152025 0.0004059583691 0.7287783987 0.0580625214 0.03702169471 + 1279 65 1604.70183 -309.5419304 -309.5154343 0.0004076326576 0.7257699412 0.03531064522 0.03707801319 + 1280 65 1604.70183 -309.5420506 -309.5154715 0.0004089089966 0.7245182384 0.04223218265 0.03707993985 + 1281 65 1604.70183 -309.5416614 -309.5156045 0.0004008762487 0.7289925505 0.02606522271 0.03687961221 + 1282 65 1604.70183 -309.5414876 -309.5156119 0.0003980885612 0.7309151098 0.03465477955 0.03685578732 + 1283 65 1604.70183 -309.5415312 -309.5156876 0.0003975933733 0.7282363109 0.02432195266 0.03687286867 + 1284 65 1604.70183 -309.5415283 -309.5156871 0.0003975558253 0.7283400101 0.02398627549 0.03687101078 + 1285 65 1604.70183 -309.5013719 -309.4863816 0.0002306203388 0.9023472232 0.6088466764 0.03759055847 + 1286 65 1604.70183 -309.5085641 -309.4925326 0.0002466397007 0.8705339586 0.5367648908 0.03867168301 + 1287 65 1604.70183 -309.5201283 -309.503522 0.0002554810469 0.8047063219 0.3010106009 0.03775388304 + 1288 65 1604.70183 -309.5266422 -309.5069551 0.0003028795643 0.7813047801 0.2862146586 0.03872692389 + 1289 65 1604.70183 -309.531994 -309.5108334 0.000325548762 0.7528636434 0.1736893616 0.03803451547 + 1290 65 1604.70183 -309.5363443 -309.5124736 0.0003672422387 0.7345374599 0.1747690184 0.03758464775 + 1291 65 1604.70183 -309.5380778 -309.513947 0.000371243951 0.7379071865 0.09145900731 0.03706296669 + 1292 65 1604.70183 -309.53844 -309.5140637 0.0003750197827 0.7415115327 0.1055625178 0.0369624364 + 1293 65 1604.70183 -309.1939176 -308.9876108 0.003173952102 2.370168172 3.369528918 0.07569011311 + 1294 65 1604.70183 -309.4345427 -309.3185853 0.001783960994 0.7598931219 0.1300677154 0.03957219243 + 1295 65 1604.70183 -309.4353467 -309.318886 0.001791703984 0.7526775285 0.1593159524 0.03983891662 + 1296 65 1604.70183 -309.4340278 -309.3207419 0.001742859729 0.7619622442 0.1009829002 0.0394287477 + 1297 65 1604.70183 -309.4328155 -309.321086 0.001718914647 0.7703802233 0.1287832777 0.03945405493 + 1298 65 1604.70183 -309.430878 -309.3223733 0.001669303268 0.766539959 0.07485259621 0.03932546042 + 1299 65 1604.70183 -309.4301591 -309.322468 0.001656785593 0.7672059405 0.08949052748 0.03934620022 + 1300 65 1604.70183 -309.4277064 -309.3230186 0.001610581304 0.7787130238 0.05851577257 0.03953088316 + 1301 65 1604.70183 -309.4270002 -309.3230433 0.001599336508 0.7823943105 0.06872746543 0.03958846496 + 1302 65 1604.70183 -309.4258261 -309.3233695 0.001576255915 0.7879239781 0.03873356362 0.03966104012 + 1303 65 1604.70183 -309.425679 -309.3233729 0.00157394005 0.7887162117 0.04249452865 0.03970610392 + 1304 65 1604.70183 -309.3897676 -309.2696756 0.001847568693 0.9322203475 0.6965971345 0.04085111185 + 1305 65 1604.70183 -309.4255356 -309.3234569 0.001570440198 0.7917611442 0.02794548003 0.03972885858 + 1306 65 1604.70183 -309.425528 -309.3234554 0.001570346628 0.7918611552 0.02854991492 0.03973414655 + 1307 65 1604.70183 -309.4260083 -309.3235117 0.00157687065 0.788146609 0.01648901944 0.03983319139 + 1308 65 1604.70183 -309.4260388 -309.3235109 0.001577351746 0.7879186416 0.01772431779 0.039846657 + 1309 65 1604.70183 -309.3938815 -309.2717447 0.001879028398 0.9028022903 0.6965989888 0.04165920564 + 1310 65 1604.70183 -309.4080125 -309.2899774 0.001815924216 0.8260787251 0.4077923177 0.03949752744 + 1311 65 1604.70183 -309.4156768 -309.2966514 0.001831161142 0.8025929122 0.392635015 0.04046096168 + 1312 65 1604.70183 -309.4217178 -309.304246 0.001807259106 0.7817368988 0.2714570542 0.03985490325 + 1313 65 1604.70183 -309.4268517 -309.3094173 0.001806682355 0.7829399035 0.3024801867 0.040269269 + 1314 65 1604.70183 -309.4304917 -309.314558 0.00178359491 0.7754389876 0.1807447293 0.03945092253 + 1315 65 1604.70183 -309.4312997 -309.3156286 0.001779555943 0.7874930038 0.219559556 0.03915320729 + 1316 65 1604.70183 -309.1939176 -308.9876108 0.003173952102 2.370168172 3.369528918 0.07569011311 + 1317 65 1604.70183 -309.4345427 -309.3185853 0.001783960994 0.7598931219 0.1300677154 0.03957219243 + 1318 65 1604.70183 -309.4353467 -309.318886 0.001791703984 0.7526775285 0.1593159524 0.03983891662 + 1319 65 1604.70183 -309.4340278 -309.3207419 0.001742859729 0.7619622442 0.1009829002 0.0394287477 + 1320 65 1604.70183 -309.4328155 -309.321086 0.001718914647 0.7703802233 0.1287832777 0.03945405493 + 1321 65 1604.70183 -309.430878 -309.3223733 0.001669303268 0.766539959 0.07485259621 0.03932546042 + 1322 65 1604.70183 -309.4301591 -309.322468 0.001656785593 0.7672059405 0.08949052748 0.03934620022 + 1323 65 1604.70183 -309.4277064 -309.3230186 0.001610581304 0.7787130238 0.05851577257 0.03953088316 + 1324 65 1604.70183 -309.4270002 -309.3230433 0.001599336508 0.7823943105 0.06872746543 0.03958846496 + 1325 65 1604.70183 -309.4258261 -309.3233695 0.001576255915 0.7879239781 0.03873356362 0.03966104012 + 1326 65 1604.70183 -309.425679 -309.3233729 0.00157394005 0.7887162117 0.04249452865 0.03970610392 + 1327 65 1604.70183 -309.3897676 -309.2696756 0.001847568693 0.9322203475 0.6965971345 0.04085111185 + 1328 65 1604.70183 -309.4255356 -309.3234569 0.001570440198 0.7917611442 0.02794548003 0.03972885858 + 1329 65 1604.70183 -309.425528 -309.3234554 0.001570346628 0.7918611552 0.02854991492 0.03973414655 + 1330 65 1604.70183 -309.4260083 -309.3235117 0.00157687065 0.788146609 0.01648901944 0.03983319139 + 1331 65 1604.70183 -309.4260388 -309.3235109 0.001577351746 0.7879186416 0.01772431779 0.039846657 + 1332 65 1604.70183 -309.3938815 -309.2717447 0.001879028398 0.9028022903 0.6965989888 0.04165920564 + 1333 65 1604.70183 -309.4080125 -309.2899774 0.001815924216 0.8260787251 0.4077923177 0.03949752744 + 1334 65 1604.70183 -309.4156768 -309.2966514 0.001831161142 0.8025929122 0.392635015 0.04046096168 + 1335 65 1604.70183 -309.4217178 -309.304246 0.001807259106 0.7817368988 0.2714570542 0.03985490325 + 1336 65 1604.70183 -309.4268517 -309.3094173 0.001806682355 0.7829399035 0.3024801867 0.040269269 + 1337 65 1604.70183 -309.4304917 -309.314558 0.00178359491 0.7754389876 0.1807447293 0.03945092253 + 1338 65 1604.70183 -309.4312997 -309.3156286 0.001779555943 0.7874930038 0.219559556 0.03915320729 + 1339 65 1604.70183 -308.9162243 -308.9630782 0.0007208295219 2.066276434 2.800626938 0.06114240557 + 1340 65 1604.70183 -309.1039205 -309.2065215 0.001578478304 0.6544622457 0.138418872 0.03224614157 + 1341 65 1604.70183 -309.1079782 -309.2079046 0.001537328593 0.6391821071 0.1695431883 0.03207830651 + 1342 65 1604.70183 -309.1115421 -309.209983 0.001514474979 0.6350036603 0.1308716977 0.0323419811 + 1343 65 1604.70183 -309.1119428 -309.2100901 0.001509958148 0.6361017416 0.1474462682 0.03249159458 + 1344 65 1604.70183 -309.1144454 -309.2120228 0.001501190886 0.6345218232 0.1313400831 0.0316642597 + 1345 65 1604.70183 -309.1146734 -309.2121515 0.001499664461 0.6364960902 0.1467476357 0.03160636873 + 1346 65 1604.70183 -309.117268 -309.2140983 0.001489695848 0.6293500628 0.09611299438 0.03197787545 + 1347 65 1604.70183 -309.1187051 -309.2149834 0.001481204812 0.6293160475 0.1160960545 0.03243133532 + 1348 65 1604.70183 -309.1205513 -309.2164585 0.001475494644 0.6296101523 0.07866559763 0.03183583353 + 1349 65 1604.70183 -309.1223311 -309.2175399 0.001464750811 0.6424836547 0.1578762878 0.03166520037 + 1350 65 1604.70183 -309.0592197 -309.1662917 0.001647261344 0.8577890649 0.7475202955 0.03572675629 + 1351 65 1604.70183 -309.124762 -309.2177195 0.001430114689 0.6248990758 0.1872886534 0.03408877412 + 1352 65 1604.70183 -309.1240291 -309.218303 0.001450368486 0.6261558134 0.07405831134 0.03255328924 + 1353 65 1604.70183 -309.1245999 -309.2185313 0.001445098565 0.6285191737 0.0851505638 0.03258177169 + 1354 65 1604.70183 -309.1245299 -309.2185433 0.001446359702 0.6270349228 0.06798810227 0.03257023103 + 1355 65 1604.70183 -309.12524 -309.2188022 0.001439419247 0.627968757 0.04126023346 0.03259714823 + 1356 65 1604.70183 -309.1256253 -309.218868 0.001434502866 0.6289875568 0.04668529029 0.03267127716 + 1357 65 1604.70183 -309.1261159 -309.2190464 0.001429701251 0.6257541609 0.02864289769 0.03273146138 + 1358 65 1604.70183 -309.1264932 -309.2191158 0.0014249642 0.6235024991 0.04103123196 0.0328114158 + 1359 65 1604.70183 -309.1267221 -309.2193034 0.001424328071 0.6255201104 0.03118479854 0.03278409258 + 1360 65 1604.70183 -309.1269748 -309.2194759 0.001423093936 0.6289524992 0.04280295274 0.03287489568 + 1361 65 1604.70183 -309.0630125 -309.1692546 0.001634493231 0.858036123 0.7633188526 0.03723200537 + 1362 65 1604.70183 -309.1273638 -309.2196605 0.001419949371 0.6284754145 0.02997866313 0.03295657843 + 1363 65 1604.70183 -309.1275737 -309.2197312 0.001417807769 0.6285519552 0.03975648274 0.0330538 + 1364 65 1604.70183 -309.0779463 -309.187105 0.001679365699 0.7228282825 0.3835624808 0.03468226846 + 1365 65 1604.70183 -309.0804798 -309.1882585 0.001658133729 0.7169817371 0.4423665736 0.03562610673 + 1366 65 1604.70183 -309.0862158 -309.1955048 0.001681369279 0.7130003127 0.2406913048 0.03384968518 + 1367 65 1604.70183 -309.0875731 -309.1967467 0.001679594751 0.7419756325 0.2826530301 0.03384994195 + 1368 65 1604.70183 -309.0930909 -309.2007993 0.001657052546 0.7039809183 0.1910941657 0.03317802139 + 1369 65 1604.70183 -309.0987315 -309.2034724 0.001611399487 0.6800457953 0.2151638473 0.03300188322 # s_iP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1370 65 1604.70183 -312.1527145 -312.1064156 0.0007122905048 1.12697652 1.657687119 0.03318938831 - 1371 65 1604.70183 -312.2253671 -312.2174988 0.0001210508461 0.2199291056 0.0826119634 0.01227283984 - 1372 65 1604.70183 -312.2254036 -312.2176788 0.0001188429854 0.2207165871 0.09577527079 0.01248465028 - 1373 65 1604.70183 -312.2255993 -312.2184497 0.0001099938156 0.2168234153 0.06132694502 0.01214849066 - 1374 65 1604.70183 -312.2253421 -312.2187629 0.0001012181594 0.2268789726 0.1096795721 0.01214682332 - 1375 65 1604.70183 -312.2256099 -312.2191496 9.938905672e-05 0.2164864525 0.08667491656 0.01222464996 - 1376 65 1604.70183 -312.2256433 -312.2192308 9.865508939e-05 0.214692969 0.04768612191 0.0119895228 - 1377 65 1604.70183 -312.2256772 -312.219395 9.664883325e-05 0.2158175381 0.03276624032 0.01180098105 - 1378 65 1604.70183 -312.2256088 -312.2194334 9.500653536e-05 0.2204981055 0.04507641972 0.01171169306 - 1379 65 1604.70183 -312.22572 -312.2196116 9.397472342e-05 0.2150715204 0.03047486901 0.01180887675 - 1380 65 1604.70183 -312.2257602 -312.2197113 9.306032905e-05 0.2116062515 0.03907189658 0.01201741699 - 1381 65 1604.70183 -312.2048638 -312.1896011 0.0002348110136 0.4337029245 0.5552583025 0.01621327008 - 1382 65 1604.70183 -312.2256327 -312.2198852 8.842348826e-05 0.2166435402 0.02976997141 0.01187493055 - 1383 65 1604.70183 -312.22551 -312.2199516 8.551258955e-05 0.2224625732 0.03952582496 0.01183516305 - 1384 65 1604.70183 -312.2254506 -312.2201631 8.134584274e-05 0.2212357785 0.02648351986 0.01178846906 - 1385 65 1604.70183 -312.2253728 -312.2202301 7.911857823e-05 0.2258868884 0.03554112535 0.01189368706 - 1386 65 1604.70183 -312.225401 -312.220395 7.70158008e-05 0.2233584783 0.02638162014 0.01222838189 - 1387 65 1604.70183 -312.2253875 -312.2204531 7.591525459e-05 0.2246685324 0.03851421937 0.01250262074 - 1388 65 1604.70183 -312.225385 -312.2205957 7.368067229e-05 0.2291991481 0.04015446359 0.01268783288 - 1389 65 1604.70183 -312.2254056 -312.2210001 6.777742558e-05 0.2495186589 0.06125012442 0.01330510234 - 1390 65 1604.70183 -312.2255576 -312.2216823 5.96197099e-05 0.312394202 0.127738152 0.01464996906 - 1391 65 1604.70183 -312.2260476 -312.2225228 5.422730871e-05 0.4811114846 0.2753225514 0.01758794168 - 1392 65 1604.70183 -312.2083822 -312.1960763 0.0001893218359 0.4119130019 0.4721624472 0.01303525404 - 1393 65 1604.70183 -312.2254509 -312.2218095 5.602107428e-05 0.8516900115 0.5851750769 0.02484631592 - 1394 65 1604.70183 -312.2261565 -312.2224637 5.68125628e-05 0.7178116616 0.4696368815 0.02197735201 - 1395 65 1604.70183 -312.215422 -312.205204 0.0001572007618 0.3202102573 0.2948484111 0.01140280715 - 1396 65 1604.70183 -312.219802 -312.2097333 0.0001549026811 0.309940047 0.2698684355 0.01354628258 - 1397 65 1604.70183 -312.2227562 -312.2134778 0.0001427452338 0.2393799868 0.1535766773 0.01207708746 - 1398 65 1604.70183 -312.2238237 -312.2147912 0.0001389612929 0.2490464401 0.1627557782 0.01241972659 - 1399 65 1604.70183 -312.2246038 -312.2161771 0.0001296414707 0.2513296049 0.1038810932 0.01217141024 - 1400 65 1604.70183 -312.2244961 -312.2162846 0.0001263303834 0.2884842377 0.1306384371 0.0123122002 - 1401 65 1604.70183 -312.0543914 -312.0094186 0.0006918896297 2.738747334 2.761689725 0.02749784329 - 1402 65 1604.70183 -312.2966977 -312.2917783 7.56837516e-05 0.2168909747 0.1088094589 0.01236506047 - 1403 65 1604.70183 -312.2968719 -312.2924141 6.858171031e-05 0.2251834573 0.1058273719 0.01238617383 - 1404 65 1604.70183 -312.2970863 -312.293034 6.234266636e-05 0.218524795 0.06008167285 0.01237488709 - 1405 65 1604.70183 -312.2970577 -312.2931628 5.992223967e-05 0.2197917834 0.07186056592 0.01253564272 - 1406 65 1604.70183 -312.2970273 -312.2934651 5.480433965e-05 0.2189274609 0.04874214637 0.01227897932 - 1407 65 1604.70183 -312.2969466 -312.2934936 5.31234205e-05 0.2217669883 0.06431543277 0.01228309808 - 1408 65 1604.70183 -312.2968613 -312.2936868 4.8838672e-05 0.2207880102 0.04786194818 0.01258141628 - 1409 65 1604.70183 -312.2967959 -312.2936992 4.764163908e-05 0.2218737975 0.05908802148 0.01269241355 - 1410 65 1604.70183 -312.2966287 -312.2938174 4.32507949e-05 0.2277967299 0.05733188331 0.01204890602 - 1411 65 1604.70183 -312.2966658 -312.2938211 4.376472002e-05 0.2264506807 0.04690513771 0.01205506158 - 1412 65 1604.70183 -312.2481745 -312.2285727 0.0003015659011 0.6896905418 0.8795445231 0.01753529736 - 1413 65 1604.70183 -312.2967844 -312.2939276 4.394955774e-05 0.2266753022 0.03497701698 0.01212534305 - 1414 65 1604.70183 -312.2968032 -312.2939326 4.416279008e-05 0.2274489209 0.04254563899 0.01218784541 - 1415 65 1604.70183 -312.2971197 -312.2940641 4.700973515e-05 0.2276680025 0.04238810739 0.01222648893 - 1416 65 1604.70183 -312.2981381 -312.2943333 5.85364341e-05 0.2338746568 0.08542958409 0.01285450066 - 1417 65 1604.70183 -312.298543 -312.2947244 5.874793281e-05 0.2401134358 0.09482068225 0.01258454966 - 1418 65 1604.70183 -312.2985555 -312.2947245 5.893830042e-05 0.2406346203 0.0989506874 0.01260710603 - 1419 65 1604.70183 -312.2989506 -312.2950057 6.068947805e-05 0.2450542783 0.08581638057 0.01221035363 - 1420 65 1604.70183 -312.2999538 -312.295297 7.164311528e-05 0.2638289521 0.1731068406 0.01265320989 - 1421 65 1604.70183 -312.300225 -312.29544 7.361573625e-05 0.2667580863 0.1768624607 0.01271748721 - 1422 65 1604.70183 -312.301096 -312.2958892 8.010406815e-05 0.2763534789 0.191888832 0.01301476927 - 1423 65 1604.70183 -312.2576994 -312.2399742 0.0002726959317 0.6433790579 0.8357718198 0.0188730065 - 1424 65 1604.70183 -312.3030812 -312.2968905 9.524155205e-05 0.2982028749 0.2241439295 0.01368099225 - 1425 65 1604.70183 -312.3079939 -312.2992858 0.0001339699975 0.349427802 0.2940926924 0.01513027022 - 1426 65 1604.70183 -312.3211903 -312.3055753 0.0002402302158 0.4633297547 0.4447822223 0.0181089446 - 1427 65 1604.70183 -312.3563716 -312.3229186 0.0005146618162 0.6775301899 0.761608579 0.02425762784 - 1428 65 1604.70183 -312.4281741 -312.3563291 0.00110530785 1.058014407 1.493029397 0.03687133028 - 1429 65 1604.70183 -312.4285577 -312.3564962 0.001108637439 1.060035516 1.495738598 0.0368715148 - 1430 65 1604.70183 -312.4297106 -312.3569139 0.001119948329 1.065921894 1.507655233 0.03711618573 - 1431 65 1604.70183 -312.4319708 -312.3577405 0.001142005605 1.077827743 1.531639184 0.03758570171 - 1432 65 1604.70183 -312.2777389 -312.2666967 0.0001698795332 0.3992539725 0.4903169532 0.01431794918 - 1433 65 1604.70183 -312.2862337 -312.2755264 0.0001647266094 0.3271473209 0.5181548416 0.0163831798 - 1434 65 1604.70183 -312.2914187 -312.2847642 0.0001023775084 0.3158646394 0.3854652273 0.01244927157 - 1435 65 1604.70183 -312.2915785 -312.2848573 0.0001034032403 0.32584616 0.4245026405 0.01272009139 - 1436 65 1604.70183 -312.2959893 -312.2902378 8.848412172e-05 0.2263330031 0.1891256354 0.01313393884 - 1437 65 1604.70183 -312.2959264 -312.2902483 8.735497425e-05 0.2262395014 0.1787910358 0.01289272427 - 1438 65 1604.70183 -312.7540973 -312.7405613 0.0002082459222 1.530193513 1.937896006 0.03182520568 - 1439 65 1604.70183 -312.8514913 -312.870317 0.0002896258166 0.23044588 0.07278135669 0.0121409078 - 1440 65 1604.70183 -312.8517345 -312.8705004 0.0002887064155 0.2341735465 0.08426801205 0.01217917543 - 1441 65 1604.70183 -312.8522027 -312.8709317 0.0002881381649 0.2211539694 0.05060552547 0.01207707525 - 1442 65 1604.70183 -312.8524299 -312.8710638 0.0002866762679 0.2204165736 0.06525547566 0.01224426345 - 1443 65 1604.70183 -312.8526066 -312.8713727 0.000288708583 0.2193415498 0.04126523561 0.01205301898 - 1444 65 1604.70183 -312.852639 -312.8714565 0.0002895005618 0.2214964109 0.04923255969 0.01201009614 - 1445 65 1604.70183 -312.852739 -312.8716455 0.0002908685001 0.2201565779 0.03252482529 0.01193702174 - 1446 65 1604.70183 -312.8527387 -312.8716705 0.0002912591245 0.2217520792 0.04455467087 0.01193581833 - 1447 65 1604.70183 -312.8527424 -312.8717849 0.0002929611111 0.227234534 0.03204215839 0.01210681171 - 1448 65 1604.70183 -312.8527172 -312.8717902 0.0002934309256 0.2316829007 0.03811008445 0.01216586386 - 1449 65 1604.70183 -312.8305636 -312.845919 0.0002362369906 0.4535426757 0.5525076996 0.01703162255 - 1450 65 1604.70183 -312.8528063 -312.871858 0.0002931027862 0.2211040641 0.03277788196 0.01214235331 - 1451 65 1604.70183 -312.8528053 -312.8718575 0.000293110933 0.2210868878 0.03355283043 0.01214619167 - 1452 65 1604.70183 -312.8338954 -312.8501606 0.0002502326038 0.4345409808 0.5057147985 0.0161587889 - 1453 65 1604.70183 -312.8414078 -312.8599995 0.0002860251911 0.326874161 0.3010213589 0.01224306108 - 1454 65 1604.70183 -312.845387 -312.8637044 0.0002818060175 0.3281338751 0.2919634715 0.01350881646 - 1455 65 1604.70183 -312.8485606 -312.8673608 0.0002892335756 0.2699577511 0.1735004231 0.01345088536 - 1456 65 1604.70183 -312.848967 -312.8679859 0.0002925990409 0.3751876072 0.2172682873 0.01500523854 - 1457 65 1604.70183 -312.85084 -312.8695929 0.0002885060698 0.2405412764 0.1224136373 0.01233715413 - 1458 65 1604.70183 -312.850837 -312.8695934 0.000288559536 0.2399247576 0.1205737127 0.01235796858 - 1459 65 1604.70183 -312.3832363 -312.3206748 0.0009624845556 3.145011288 3.389739231 0.0602661758 - 1460 65 1604.70183 -312.6508033 -312.654817 6.17487688e-05 0.4484186766 0.145299961 0.02193373538 - 1461 65 1604.70183 -312.6531827 -312.6557767 3.990685031e-05 0.4502292093 0.1638706858 0.0219355965 - 1462 65 1604.70183 -312.6547057 -312.6571103 3.699396602e-05 0.4453265266 0.09919509428 0.02175965322 - 1463 65 1604.70183 -312.655539 -312.6575315 3.065449861e-05 0.4564610906 0.1167795243 0.0221916379 - 1464 65 1604.70183 -312.6564779 -312.6582116 2.667262006e-05 0.4488519566 0.07141543596 0.0220535037 - 1465 65 1604.70183 -312.6566542 -312.6582727 2.490116972e-05 0.4530462898 0.08591795037 0.02220640458 - 1466 65 1604.70183 -312.6572512 -312.658692 2.216601639e-05 0.4556448088 0.05464787808 0.02198395427 - 1467 65 1604.70183 -312.6573788 -312.6587369 2.089365885e-05 0.4607758515 0.06975183178 0.02201573524 - 1468 65 1604.70183 -312.6584246 -312.6590101 9.007129112e-06 0.4584411972 0.05304330046 0.02209421771 - 1469 65 1604.70183 -312.6586882 -312.6590221 5.136154473e-06 0.4595093466 0.06581872891 0.02217633382 - 1470 65 1604.70183 -312.6073968 -312.6055894 2.780518565e-05 0.7809070648 0.7900772516 0.03298833644 - 1471 65 1604.70183 -312.659871 -312.6591795 1.063753322e-05 0.4590847652 0.05486684366 0.02254486229 - 1472 65 1604.70183 -312.6598783 -312.659179 1.075744324e-05 0.4590957752 0.05470551136 0.02255024089 - 1473 65 1604.70183 -312.6607762 -312.6593069 2.260498899e-05 0.46253423 0.03277021192 0.02274654793 - 1474 65 1604.70183 -312.6609483 -312.6593087 2.522433676e-05 0.4635194319 0.03619545847 0.0228241341 - 1475 65 1604.70183 -312.6612519 -312.65938 2.879910772e-05 0.4633391843 0.02054233675 0.02281288387 - 1476 65 1604.70183 -312.6614059 -312.6593876 3.105067301e-05 0.4635879766 0.02544780837 0.02281916566 - 1477 65 1604.70183 -312.6092925 -312.6078171 2.269844411e-05 0.7814791963 0.7921786049 0.03304306324 - 1478 65 1604.70183 -312.6244221 -312.6304102 9.212458988e-05 0.6302884167 0.4484425148 0.02712745979 - 1479 65 1604.70183 -312.6299001 -312.6365985 0.0001030523959 0.6025192817 0.4575187639 0.02585010752 - 1480 65 1604.70183 -312.6379163 -312.6453488 0.0001143456891 0.5242340871 0.3062924865 0.0235656133 - 1481 65 1604.70183 -312.6409435 -312.6474673 0.0001003666774 0.5580497186 0.4179093656 0.02315806883 - 1482 65 1604.70183 -312.6472833 -312.6525929 8.168605121e-05 0.4623859213 0.1985261599 0.02227992567 - 1483 65 1604.70183 -312.6481397 -312.652785 7.146614017e-05 0.4687826104 0.2240826165 0.02249996226 - 1484 65 1604.70183 -312.7291519 -312.7159502 0.000203102832 1.756098958 2.168297738 0.03291742411 - 1485 65 1604.70183 -312.8414046 -312.8654033 0.0003692109283 0.299005278 0.08500929041 0.01493563382 - 1486 65 1604.70183 -312.8416168 -312.865742 0.0003711575232 0.3089900477 0.09784340803 0.01477163413 - 1487 65 1604.70183 -312.8422571 -312.8663836 0.0003711772163 0.290690555 0.05970326011 0.01475522357 - 1488 65 1604.70183 -312.8425267 -312.8665704 0.0003699036558 0.2838255979 0.07126206381 0.01479059389 - 1489 65 1604.70183 -312.8429026 -312.8670142 0.0003709482564 0.2749733343 0.05108921113 0.01441013587 - 1490 65 1604.70183 -312.8431369 -312.8672384 0.0003707916295 0.274316238 0.09110849495 0.01403217641 - 1491 65 1604.70183 -312.8433015 -312.8674458 0.0003714500837 0.2757840155 0.07799756682 0.01403891007 - 1492 65 1604.70183 -312.8435355 -312.8677627 0.0003727271918 0.2949645253 0.08841182136 0.01413651662 - 1493 65 1604.70183 -312.8439186 -312.8680543 0.0003713175278 0.2743336682 0.05695538054 0.0136778816 - 1494 65 1604.70183 -312.8441455 -312.8682015 0.0003700928904 0.2798875411 0.07864845119 0.01379714936 - 1495 65 1604.70183 -312.8229701 -312.8425211 0.0003007834132 0.4469965802 0.5226966217 0.01808269285 - 1496 65 1604.70183 -312.8445846 -312.8684803 0.0003676257707 0.2715648939 0.06082312863 0.01382290182 - 1497 65 1604.70183 -312.8451732 -312.8686936 0.0003618527052 0.2685040339 0.08369111397 0.01391275123 - 1498 65 1604.70183 -312.8456698 -312.8690064 0.0003590245612 0.2653070328 0.05605501197 0.01370911509 - 1499 65 1604.70183 -312.8460509 -312.869152 0.0003554014823 0.2761851566 0.0657281091 0.01385519887 - 1500 65 1604.70183 -312.846553 -312.8693929 0.0003513823227 0.2662767144 0.04290395344 0.01379944404 - 1501 65 1604.70183 -312.8468132 -312.8694605 0.0003484196367 0.262536261 0.05182760441 0.01379234951 - 1502 65 1604.70183 -312.8471159 -312.8696538 0.0003467375355 0.2678285007 0.04127732369 0.01384462817 - 1503 65 1604.70183 -312.8473392 -312.8697356 0.0003445602329 0.2879452511 0.0780404356 0.01400544788 - 1504 65 1604.70183 -312.8475138 -312.8698108 0.0003430305158 0.2832955587 0.07443355489 0.0139258056 - 1505 65 1604.70183 -312.8479907 -312.8700026 0.0003386439654 0.2711908928 0.06964737679 0.01370379192 - 1506 65 1604.70183 -312.8254325 -312.8456189 0.0003105608172 0.4298189643 0.4828166376 0.01751485034 - 1507 65 1604.70183 -312.8481113 -312.8700916 0.0003381578824 0.2624857905 0.05064571752 0.01358632587 - 1508 65 1604.70183 -312.8482718 -312.8701628 0.0003367836098 0.2535786527 0.04654086702 0.01337230593 - 1509 65 1604.70183 -312.8483424 -312.8702158 0.0003365145272 0.2559428056 0.03628201067 0.01346744085 - 1510 65 1604.70183 -312.8484365 -312.8702555 0.0003356764457 0.2693731676 0.04666243871 0.01368643849 - 1511 65 1604.70183 -312.8319214 -312.8545239 0.000347730165 0.3428129538 0.2930063883 0.01428369674 - 1512 65 1604.70183 -312.8353662 -312.8580391 0.000348814133 0.3416541095 0.2946344923 0.01422925807 - 1513 65 1604.70183 -312.8383281 -312.8618364 0.0003616662659 0.3268779204 0.1824399 0.01543140799 - 1514 65 1604.70183 -312.838503 -312.8626371 0.0003712949274 0.460478761 0.2350394036 0.01726430532 - 1515 65 1604.70183 -312.8408272 -312.8644913 0.0003640625887 0.298217957 0.1366550997 0.015483575 - 1516 65 1604.70183 -312.8408106 -312.8644947 0.000364370659 0.2989827872 0.1312536124 0.01552440975 - 1517 65 1604.70183 -312.327762 -312.333868 9.393849724e-05 0.800959646 1.188326454 0.02744273466 - 1518 65 1604.70183 -312.3702813 -312.3972401 0.0004147495937 0.2265799449 0.04371284253 0.01269453975 - 1519 65 1604.70183 -312.3704653 -312.3973262 0.0004132443408 0.2236851079 0.05404305614 0.01312023797 - 1520 65 1604.70183 -312.3706221 -312.3975356 0.0004140543349 0.226885813 0.04083076281 0.01279988738 - 1521 65 1604.70183 -312.3706905 -312.3976308 0.0004144667152 0.2355489707 0.06360311688 0.01247398191 - 1522 65 1604.70183 -312.370848 -312.3977584 0.0004140052177 0.2340681694 0.04995381103 0.01262337485 - 1523 65 1604.70183 -312.3710478 -312.3978692 0.0004126367143 0.2349025193 0.04464682791 0.01319686205 - 1524 65 1604.70183 -312.3709854 -312.3979567 0.0004149442432 0.2382723069 0.02073837783 0.01308866016 - 1525 65 1604.70183 -312.3709214 -312.3979634 0.0004160319917 0.2409720034 0.0206079852 0.01302207876 - 1526 65 1604.70183 -312.3709188 -312.39799 0.0004164797318 0.241038503 0.01504015176 0.01302728951 - 1527 65 1604.70183 -312.370897 -312.3979969 0.0004169204179 0.2416549204 0.02235873024 0.01301887883 - 1528 65 1604.70183 -312.355692 -312.3781124 0.0003449291605 0.3948605557 0.4628637028 0.01501017002 - 1529 65 1604.70183 -312.3587639 -312.3827926 0.0003696714473 0.3692112745 0.4064338063 0.01513764906 - 1530 65 1604.70183 -312.363878 -312.3897535 0.0003980844729 0.304658935 0.2636090059 0.01292504746 - 1531 65 1604.70183 -312.367811 -312.3938568 0.0004007043309 0.2638787355 0.2298444864 0.01339080279 - 1532 65 1604.70183 -312.369353 -312.3961663 0.0004125129123 0.2316001753 0.09724602398 0.0124316165 - 1533 65 1604.70183 -312.3695714 -312.3963796 0.0004124340007 0.2291059351 0.09586946525 0.01289583263 - 1534 65 1604.70183 -312.3698737 -312.3968549 0.0004150967684 0.2290015379 0.05675509794 0.01251836245 - 1535 65 1604.70183 -312.3699094 -312.3969261 0.0004156415326 0.2333656937 0.07047845301 0.01232402403 - 1536 65 1604.70183 -311.301334 -311.2348682 0.00102255067 0.6064942463 0.9996564599 0.02532871561 - 1537 65 1604.70183 -311.3293478 -311.2747215 0.0008404044382 0.1374248764 0.02195966038 0.006923829834 - 1538 65 1604.70183 -311.3294326 -311.2746781 0.0008423765122 0.1374448227 0.02455441698 0.006788270152 - 1539 65 1604.70183 -311.3294673 -311.2746607 0.0008431789796 0.1390556176 0.01258058516 0.006539611377 - 1540 65 1604.70183 -311.3294728 -311.2746492 0.0008434393465 0.1396348544 0.01392046238 0.006557044491 - 1541 65 1604.70183 -311.3195149 -311.2651045 0.0008370839523 0.2819510651 0.3484006169 0.009047541289 - 1542 65 1604.70183 -311.321618 -311.2674219 0.000833786011 0.2385220707 0.2979994374 0.009451488112 - 1543 65 1604.70183 -311.32434 -311.2710971 0.0008191213334 0.1856999269 0.191070337 0.006912306138 - 1544 65 1604.70183 -311.3268277 -311.2731729 0.0008254584811 0.1542124054 0.1657195843 0.008360132399 - 1545 65 1604.70183 -311.3281434 -311.2743766 0.0008271813902 0.1395404648 0.07826520167 0.006570276187 - 1546 65 1604.70183 -311.3288758 -311.2745599 0.0008356294555 0.1384511511 0.06924284238 0.007381386539 - 1547 65 1604.70183 -311.3291529 -311.2747141 0.0008375207602 0.1367127516 0.03444687336 0.007126950841 - 1548 65 1604.70183 -311.3292303 -311.2747033 0.0008388766489 0.1382544447 0.03900213994 0.007141104961 - 1549 65 1604.70183 -312.1678313 -312.1287363 0.0006014615342 1.038602404 1.54194865 0.02984161893 - 1550 65 1604.70183 -312.2260348 -312.2187507 0.0001120635732 0.2153455924 0.05918640633 0.0120298341 - 1551 65 1604.70183 -312.2259538 -312.2190409 0.0001063521263 0.2152564672 0.0742889861 0.01217667505 - 1552 65 1604.70183 -312.2259054 -312.219555 9.769808359e-05 0.2145803954 0.04892267893 0.01205557459 - 1553 65 1604.70183 -312.2256266 -312.2198484 8.889519203e-05 0.2197908904 0.06180177563 0.0122053366 - 1554 65 1604.70183 -312.2253784 -312.220153 8.039048019e-05 0.2211139901 0.03887495663 0.01188153285 - 1555 65 1604.70183 -312.2251311 -312.2202354 7.531881933e-05 0.2263980841 0.05066776441 0.01193692138 - 1556 65 1604.70183 -312.22496 -312.2204422 6.950460783e-05 0.2304533324 0.04499900624 0.01218352521 - 1557 65 1604.70183 -312.2250489 -312.2204062 7.142600576e-05 0.2257188625 0.03359847056 0.01201079321 - 1558 65 1604.70183 -312.2130901 -312.1986598 0.0002220037255 0.3973646164 0.477116045 0.01549826372 - 1559 65 1604.70183 -312.2157681 -312.2025184 0.0002038414576 0.3892415014 0.4257655759 0.01518321661 - 1560 65 1604.70183 -312.2207417 -312.2095824 0.0001716818372 0.2709321736 0.2631201474 0.0129433239 - 1561 65 1604.70183 -312.2222593 -312.212478 0.0001504818082 0.365433784 0.2720535465 0.01363788434 - 1562 65 1604.70183 -312.2248649 -312.2159609 0.0001369838513 0.231026883 0.1496272607 0.01223264511 - 1563 65 1604.70183 -312.2250411 -312.2166428 0.0001292047727 0.2747880238 0.1829420177 0.0124445407 - 1564 65 1604.70183 -312.225909 -312.2180967 0.0001201887595 0.2184872864 0.08310642569 0.01221614882 - 1565 65 1604.70183 -312.2258504 -312.2181582 0.000118340945 0.2296267081 0.09241389332 0.0123460033 - 1566 65 1604.70183 -312.2671588 -312.236188 0.0004764744469 1.30505222 1.961407897 0.03976498434 - 1567 65 1604.70183 -312.3710543 -312.3977724 0.0004110472685 0.2396490052 0.06357048513 0.01316737179 - 1568 65 1604.70183 -312.3710507 -312.3979004 0.0004130731958 0.2406314369 0.07353398066 0.01284412308 - 1569 65 1604.70183 -312.3711299 -312.3981568 0.0004157978009 0.2352895058 0.03222553356 0.013441692 - 1570 65 1604.70183 -312.3711011 -312.3981508 0.0004161498477 0.2349650125 0.03899801706 0.01367109859 - 1571 65 1604.70183 -312.3708175 -312.3981887 0.0004210958893 0.2436876116 0.0268252255 0.01330462795 - 1572 65 1604.70183 -312.3708342 -312.3981899 0.0004208578216 0.2432048908 0.02592544977 0.01331631444 - 1573 65 1604.70183 -312.3453122 -312.3596196 0.0002201130992 0.5378389796 0.7481307177 0.02076017631 - 1574 65 1604.70183 -312.3566432 -312.3756551 0.000292490207 0.4026246803 0.5543902615 0.01772336717 - 1575 65 1604.70183 -312.3645136 -312.387789 0.0003580841736 0.2908594125 0.3104521376 0.0137153133 - 1576 65 1604.70183 -312.3674807 -312.3920315 0.0003777039 0.2774527819 0.2443965406 0.01351031658 - 1577 65 1604.70183 -312.3695541 -312.3947988 0.0003883794364 0.243154727 0.1302215855 0.01308677898 - 1578 65 1604.70183 -312.3702316 -312.3954613 0.0003881502421 0.2399021854 0.1302137945 0.01347089751 - 1579 65 1604.70183 -312.3706404 -312.3964778 0.0003974988044 0.2382575556 0.09065542118 0.0133174982 - 1580 65 1604.70183 -312.3707303 -312.3970449 0.0004048400002 0.2446826519 0.1153045014 0.01376033942 - 1581 65 1604.70183 -311.8100503 -311.7370707 0.001122762268 1.359046896 1.617388931 0.02583129324 - 1582 65 1604.70183 -311.8733588 -311.8253939 0.0007379221883 0.3226366092 0.07287883312 0.01867192488 - 1583 65 1604.70183 -311.8723246 -311.8255611 0.0007194388442 0.316000775 0.09144487456 0.01858303179 - 1584 65 1604.70183 -311.8707938 -311.8260534 0.0006883134443 0.3257787067 0.05727231457 0.01822023302 - 1585 65 1604.70183 -311.8700265 -311.8261188 0.0006755035475 0.3317708054 0.06211705222 0.01802364303 - 1586 65 1604.70183 -311.8696203 -311.8264523 0.0006641240385 0.3308232037 0.04122839703 0.01790530402 - 1587 65 1604.70183 -311.869261 -311.8265429 0.0006572005253 0.3323677062 0.05666638895 0.01783645905 - 1588 65 1604.70183 -311.8689558 -311.8266866 0.0006502943073 0.3247158721 0.03534014898 0.01786466718 - 1589 65 1604.70183 -311.8688981 -311.8266893 0.000649366676 0.3241761632 0.03917127154 0.01790360178 - 1590 65 1604.70183 -311.8685972 -311.8267943 0.0006431211808 0.3267998064 0.02331143541 0.01770617621 - 1591 65 1604.70183 -311.8684986 -311.8268049 0.000641442041 0.3279746574 0.02847534254 0.01766520206 - 1592 65 1604.70183 -311.8681703 -311.807836 0.0009282198184 0.4283809241 0.4364812907 0.02060785589 - 1593 65 1604.70183 -311.8709231 -311.8096876 0.0009420852738 0.378745247 0.4247065819 0.02165952166 - 1594 65 1604.70183 -311.8746052 -311.8167905 0.0008894573747 0.3168776754 0.256668869 0.01932592927 - 1595 65 1604.70183 -311.8756898 -311.819826 0.0008594431016 0.3143728053 0.2401659989 0.01813783731 - 1596 65 1604.70183 -311.8759922 -311.8225373 0.000822384388 0.3033666856 0.1373546088 0.01847265325 - 1597 65 1604.70183 -311.8753171 -311.8234045 0.0007986548856 0.3166461598 0.150141204 0.01893600454 - 1598 65 1604.70183 -311.8744912 -311.8245661 0.0007680795259 0.3282095318 0.09489433833 0.01885649616 - 1599 65 1604.70183 -311.8740419 -311.8246518 0.0007598469185 0.3419291639 0.1160296015 0.01873109685 - 1600 65 1604.70183 -311.7066774 -311.61284 0.001443651046 0.8252102752 1.389388578 0.03385606002 - 1601 65 1604.70183 -311.7507343 -311.6908775 0.0009208747357 0.125340359 0.107279865 0.007434169724 - 1602 65 1604.70183 -311.7506812 -311.6934138 0.0008810365896 0.1421207161 0.1196836435 0.00900788484 - 1603 65 1604.70183 -311.7504138 -311.6942056 0.0008647416798 0.1570406742 0.1484302015 0.01011046851 - 1604 65 1604.70183 -311.75029 -311.695683 0.0008401079535 0.1590359506 0.1457329572 0.01062718455 - 1605 65 1604.70183 -311.7489971 -311.6995205 0.0007611776674 0.1836848285 0.166436411 0.01241959528 - 1606 65 1604.70183 -311.7485635 -311.7017357 0.0007204264594 0.187077807 0.1463846837 0.012205411 - 1607 65 1604.70183 -311.7460513 -311.706665 0.0006059436402 0.2233123509 0.1841154237 0.01254633054 - 1608 65 1604.70183 -311.7457255 -311.7093732 0.0005592662739 0.2200769314 0.1517065309 0.01193818798 - 1609 65 1604.70183 -311.7437945 -311.7151929 0.0004400247621 0.2461560687 0.1847180673 0.01267677227 - 1610 65 1604.70183 -311.7356037 -311.7153281 0.0003119315651 0.4017112463 0.5104476857 0.02132382084 - 1611 65 1604.70183 -311.7413365 -311.6734324 0.001044677878 0.3429830476 0.483687256 0.01387099264 - 1612 65 1604.70183 -311.7420996 -311.7168022 0.0003891908308 0.2796244574 0.2630679349 0.01498652452 - 1613 65 1604.70183 -311.7418429 -311.71827 0.0003626605635 0.2827252041 0.248599392 0.01475070275 - 1614 65 1604.70183 -311.7408859 -311.7218214 0.0002933013821 0.3003272228 0.2183110861 0.01407596347 - 1615 65 1604.70183 -311.7381096 -311.7251301 0.0001996836689 0.3649883665 0.2417327988 0.0142229613 - 1616 65 1604.70183 -311.7395849 -311.72737 0.0001879213013 0.3454465555 0.179752837 0.01398965271 - 1617 65 1604.70183 -311.7414166 -311.7297102 0.0001800982794 0.3480142091 0.2020669559 0.01523606486 - 1618 65 1604.70183 -311.7441548 -311.7320295 0.0001865431381 0.3434140605 0.1403102391 0.0157297698 - 1619 65 1604.70183 -311.7475981 -311.7336903 0.000213965505 0.353855768 0.146467297 0.01748008891 - 1620 65 1604.70183 -311.7506156 -311.7350658 0.0002392277558 0.3510436683 0.09099578139 0.01710627069 - 1621 65 1604.70183 -311.7521288 -311.735314 0.0002586892245 0.356054114 0.1250668592 0.01724375439 - 1622 65 1604.70183 -311.7452935 -311.6796296 0.001010212808 0.2649401716 0.3524291236 0.01181809725 - 1623 65 1604.70183 -311.7560816 -311.7364508 0.0003020133679 0.3453845305 0.09106363231 0.01754366527 - 1624 65 1604.70183 -311.7605707 -311.7369162 0.0003639166927 0.3415259276 0.1245486893 0.01832594633 - 1625 65 1604.70183 -311.7644567 -311.7380594 0.0004061137299 0.3430108555 0.09655823044 0.01777531337 - 1626 65 1604.70183 -311.7688542 -311.7384547 0.000467684899 0.3561060438 0.1667789581 0.0177830527 - 1627 65 1604.70183 -311.7712532 -311.7391844 0.0004933651617 0.3585017483 0.1591503132 0.01767552697 - 1628 65 1604.70183 -311.7779063 -311.7410332 0.0005672789563 0.368845438 0.1684189821 0.01751378576 - 1629 65 1604.70183 -311.7881891 -311.7433445 0.000689916675 0.4041633984 0.284113402 0.01789665659 - 1630 65 1604.70183 -311.794081 -311.7416526 0.0008065902211 0.5309160287 0.6078985961 0.020412471 - 1631 65 1604.70183 -311.7941251 -311.7435502 0.0007780764287 0.4723194268 0.4741557584 0.01943618918 - 1632 65 1604.70183 -311.7946115 -311.7438906 0.0007803221843 0.4748025944 0.4791641612 0.01938260985 - 1633 65 1604.70183 -311.7483307 -311.6843619 0.0009841354656 0.184899201 0.206768869 0.008369053809 - 1634 65 1604.70183 -311.7958838 -311.7449019 0.0007843359465 0.4825223032 0.4950837039 0.01926377043 - 1635 65 1604.70183 -311.79772 -311.7467965 0.0007834381395 0.4988629696 0.5286605228 0.01906369566 - 1636 65 1604.70183 -311.7989034 -311.7494632 0.0007606184757 0.5354898914 0.6063389044 0.01919495856 - 1637 65 1604.70183 -311.7952329 -311.7404734 0.0008424539108 0.6382959214 0.8492895568 0.02598595613 - 1638 65 1604.70183 -311.798786 -311.749702 0.0007551378893 0.5458106132 0.6294937719 0.01945213207 - 1639 65 1604.70183 -311.8018603 -311.7543466 0.000730980046 0.5249949991 0.5897539351 0.01895122824 - 1640 65 1604.70183 -311.8094554 -311.7653682 0.0006782647508 0.4755680458 0.508858474 0.01819794553 - 1641 65 1604.70183 -311.8172209 -311.7660341 0.0007874891964 0.4781450279 0.6384762549 0.02676090288 - 1642 65 1604.70183 -311.8140372 -311.7700033 0.0006774451252 0.456170842 0.5096465215 0.01965232432 - 1643 65 1604.70183 -311.8180267 -311.7761928 0.0006435975418 0.4303478023 0.4397650545 0.01855466639 - 1644 65 1604.70183 -311.7493646 -311.6860327 0.0009743374583 0.1693060841 0.1920151336 0.008415231979 - 1645 65 1604.70183 -311.8259929 -311.7889904 0.0005692698179 0.4135352469 0.3419756759 0.01658975044 - 1646 65 1604.70183 -311.8235581 -311.788549 0.0005386020347 0.6230627731 0.7049765192 0.02279121171 - 1647 65 1604.70183 -311.8279434 -311.7931456 0.000535350555 0.4796696376 0.4531293554 0.0178702556 - 1648 65 1604.70183 -311.8329798 -311.8008879 0.0004937220306 0.4371145428 0.3454249312 0.01711373672 - 1649 65 1604.70183 -311.8377239 -311.8096147 0.0004324499785 0.4208086594 0.2678307655 0.01833365339 - 1650 65 1604.70183 -311.8375855 -311.8097347 0.0004284730924 0.4286515525 0.2876800076 0.01853294165 - 1651 65 1604.70183 -311.8416119 -311.8139623 0.0004253787375 0.4011467982 0.1975828832 0.01790138623 - 1652 65 1604.70183 -311.8448039 -311.81628 0.0004388295564 0.4159042458 0.2364727963 0.01751681071 - 1653 65 1604.70183 -311.8497429 -311.8197224 0.000461853283 0.3667849672 0.1780470023 0.01710612623 - 1654 65 1604.70183 -311.8519214 -311.8205408 0.000482777792 0.3861754719 0.2543760847 0.0172604026 - 1655 65 1604.70183 -311.7503334 -311.6877615 0.0009626456568 0.1292887824 0.1142191814 0.007199354442 - 1656 65 1604.70183 -311.8558091 -311.8229968 0.0005048040004 0.3551481147 0.1602485431 0.01713100385 - 1657 65 1604.70183 -311.8599782 -311.82413 0.0005515115953 0.340700043 0.1424902397 0.01727873833 - 1658 65 1604.70183 -311.8619563 -311.8251371 0.0005664483759 0.3321888242 0.08989768538 0.01645560977 - 1659 65 1604.70183 -311.750581 -311.6883861 0.0009568438753 0.1145605 0.111609603 0.007182515939 - 1660 65 1604.70183 -311.7507338 -311.6892595 0.0009457585435 0.110249233 0.08685349601 0.006773142438 - 1661 65 1604.70183 -311.7506189 -311.6898947 0.0009342183495 0.1260636214 0.1223252968 0.007316880507 - 1662 65 1604.70183 -312.4185125 -312.3850669 0.000514548456 1.718119717 2.12467322 0.04203695136 - 1663 65 1604.70183 -312.5856271 -312.5900157 6.75172157e-05 0.4159690074 0.09288650788 0.02192504495 - 1664 65 1604.70183 -312.5867112 -312.5903197 5.551579121e-05 0.4202335073 0.1082413149 0.02235477242 - 1665 65 1604.70183 -312.5880095 -312.5912064 4.918322867e-05 0.4148596782 0.07061411505 0.02252600247 - 1666 65 1604.70183 -312.5890324 -312.5916557 4.035828492e-05 0.4175413269 0.09532302583 0.02284279862 - 1667 65 1604.70183 -312.5898068 -312.5924708 4.098490684e-05 0.4222520616 0.06268508776 0.02276515648 - 1668 65 1604.70183 -312.5901233 -312.5928123 4.136975985e-05 0.4312667798 0.07237214568 0.02272643782 - 1669 65 1604.70183 -312.5906059 -312.5933086 4.157914794e-05 0.420776106 0.0407745443 0.02260295297 - 1670 65 1604.70183 -312.5907279 -312.5934126 4.130207838e-05 0.4188080681 0.05425314955 0.02260232469 - 1671 65 1604.70183 -312.5910235 -312.5937509 4.195993108e-05 0.4181472908 0.03495556667 0.02271615897 - 1672 65 1604.70183 -312.5911049 -312.5938293 4.191427368e-05 0.4193165393 0.04355003891 0.02275880865 - 1673 65 1604.70183 -312.5230882 -312.5262227 4.822268212e-05 0.7940920252 0.8335388397 0.02657536648 - 1674 65 1604.70183 -312.5913855 -312.5940644 4.121304491e-05 0.4202058382 0.03338051978 0.0227604009 - 1675 65 1604.70183 -312.5914714 -312.5941113 4.061280697e-05 0.4219100364 0.04454970651 0.02275752813 - 1676 65 1604.70183 -312.5918429 -312.594274 3.74023546e-05 0.4128622104 0.02917220281 0.02288307318 - 1677 65 1604.70183 -312.59197 -312.594306 3.593972009e-05 0.4108282456 0.03633247821 0.022918683 - 1678 65 1604.70183 -312.5359845 -312.5413246 8.215594927e-05 0.7320865593 0.7588044149 0.02554966264 - 1679 65 1604.70183 -312.5560362 -312.5649386 0.0001369600277 0.5684560236 0.4596108311 0.02242062405 - 1680 65 1604.70183 -312.5679359 -312.574856 0.0001064625863 0.5454065505 0.45636622 0.0235875023 - 1681 65 1604.70183 -312.5763795 -312.5840378 0.0001178213443 0.4664530651 0.2546907237 0.02213208816 - 1682 65 1604.70183 -312.5778915 -312.5853166 0.0001142334951 0.5392122576 0.3093502651 0.0221229724 - 1683 65 1604.70183 -312.5832312 -312.5886299 8.305739827e-05 0.4305726829 0.161112223 0.02147704792 - 1684 65 1604.70183 -312.583232 -312.5886298 8.304286678e-05 0.4306143052 0.1612943761 0.02147331406 - 1685 65 1604.70183 -312.7408657 -312.7220629 0.0002892736402 1.667597697 2.018991348 0.03202573974 - 1686 65 1604.70183 -312.8495845 -312.8657124 0.0002481213115 0.266040983 0.10066527 0.01370236713 - 1687 65 1604.70183 -312.8500827 -312.8661537 0.000247245933 0.2585413224 0.1160045485 0.01360625392 - 1688 65 1604.70183 -312.85078 -312.8670765 0.0002507156845 0.2395014718 0.07223430571 0.01346284779 - 1689 65 1604.70183 -312.8510507 -312.867388 0.0002513417809 0.2369255305 0.09349027471 0.0135587581 - 1690 65 1604.70183 -312.8512832 -312.8681361 0.0002592747879 0.2388467338 0.06209768045 0.01323542388 - 1691 65 1604.70183 -312.8512643 -312.8684286 0.000264067223 0.248717361 0.08406537966 0.01316129412 - 1692 65 1604.70183 -312.8515357 -312.8690162 0.0002689307797 0.2326263909 0.06841735028 0.01275590873 - 1693 65 1604.70183 -312.8515049 -312.8690893 0.0002705286962 0.2381545111 0.09535145 0.01267822352 - 1694 65 1604.70183 -312.8515437 -312.8694314 0.0002751954391 0.2403912516 0.06817042813 0.01284845742 - 1695 65 1604.70183 -312.8513351 -312.8695849 0.0002807657336 0.2736711464 0.08261573572 0.01327432985 - 1696 65 1604.70183 -312.8264125 -312.8362187 0.000150864652 0.4707653187 0.5837512579 0.0186560436 - 1697 65 1604.70183 -312.8515393 -312.8699095 0.0002826180385 0.2598246715 0.05698701413 0.01310275578 - 1698 65 1604.70183 -312.8516143 -312.8700714 0.0002839554814 0.2539784391 0.06448288233 0.01310481263 - 1699 65 1604.70183 -312.8518467 -312.8703353 0.0002844402777 0.243030499 0.04067737912 0.01300033629 - 1700 65 1604.70183 -312.8298185 -312.8407055 0.0001674920771 0.4503525604 0.5469053726 0.01750162304 - 1701 65 1604.70183 -312.837977 -312.8522602 0.0002197423716 0.3543378243 0.3270158208 0.01436659775 - 1702 65 1604.70183 -312.8420337 -312.8567924 0.0002270562438 0.3687320133 0.3140059434 0.01539196243 - 1703 65 1604.70183 -312.8458068 -312.8612237 0.0002371823938 0.2931639757 0.1939039557 0.01508063634 - 1704 65 1604.70183 -312.8464868 -312.8622631 0.0002427121207 0.4083464836 0.2438804772 0.0166661778 - 1705 65 1604.70183 -312.8484325 -312.8644083 0.0002457813049 0.2975041596 0.1566249126 0.01419189806 - 1706 65 1604.70183 -312.8484333 -312.8644088 0.0002457777181 0.2965995908 0.1553162351 0.01420117978 + 1370 65 1604.70183 -312.294821 -312.1064156 0.002898543876 1.069067283 1.657687119 0.04361198017 + 1371 65 1604.70183 -312.3625877 -312.2174988 0.002232136858 0.4605185867 0.0826119634 0.02247627086 + 1372 65 1604.70183 -312.3627608 -312.2176788 0.002232030329 0.4598409718 0.09577527079 0.0226051129 + 1373 65 1604.70183 -312.3629345 -312.2184497 0.002222842111 0.4646158428 0.06132694502 0.02203634253 + 1374 65 1604.70183 -312.3627303 -312.2187629 0.00221488395 0.4759085768 0.1096795721 0.02182135663 + 1375 65 1604.70183 -312.3635571 -312.2191496 0.002221653343 0.460113027 0.08667491656 0.02283792318 + 1376 65 1604.70183 -312.3634087 -312.2192308 0.002218121913 0.4630187493 0.04768612191 0.02235742831 + 1377 65 1604.70183 -312.3634598 -312.219395 0.002216382274 0.4652734903 0.03276624032 0.02215897087 + 1378 65 1604.70183 -312.3634212 -312.2194334 0.002215196927 0.4683950726 0.04507641972 0.02200365267 + 1379 65 1604.70183 -312.3636835 -312.2196116 0.002216490247 0.4671061624 0.03047486901 0.02218386716 + 1380 65 1604.70183 -312.3638766 -312.2197113 0.002217928684 0.4667925476 0.03907189658 0.02240641072 + 1381 65 1604.70183 -312.3441907 -312.1896011 0.002378301892 0.5837694004 0.5552583025 0.02523098121 + 1382 65 1604.70183 -312.3641507 -312.2198852 0.002219468506 0.4660973553 0.02976997141 0.02245011539 + 1383 65 1604.70183 -312.3642851 -312.2199516 0.002220515538 0.4664057622 0.03952582496 0.02247952025 + 1384 65 1604.70183 -312.3643827 -312.2201631 0.002218762909 0.4694940793 0.02648351986 0.0224890617 + 1385 65 1604.70183 -312.3644029 -312.2202301 0.002218042532 0.4723334645 0.03554112535 0.02252028524 + 1386 65 1604.70183 -312.3645436 -312.220395 0.002217670425 0.4725885293 0.02638162014 0.02257312295 + 1387 65 1604.70183 -312.3646062 -312.2204531 0.002217741169 0.4736502326 0.03851421937 0.02263604267 + 1388 65 1604.70183 -312.364713 -312.2205957 0.002217188719 0.4752832646 0.04015446359 0.02276908272 + 1389 65 1604.70183 -312.364985 -312.2210001 0.002215152993 0.4819795218 0.06125012442 0.02321741361 + 1390 65 1604.70183 -312.3653131 -312.2216823 0.002209705177 0.5018600893 0.127738152 0.02426196303 + 1391 65 1604.70183 -312.3648669 -312.2225228 0.002189908879 0.5631540501 0.2753225514 0.02662839184 + 1392 65 1604.70183 -312.3490057 -312.1960763 0.002352760322 0.5453745249 0.4721624472 0.02319930214 + 1393 65 1604.70183 -312.3575847 -312.2218095 0.002088849241 0.7394039271 0.5851750769 0.03230241549 + 1394 65 1604.70183 -312.361422 -312.2224637 0.002137819418 0.6693496398 0.4696368815 0.03016349848 + 1395 65 1604.70183 -312.3556518 -312.205204 0.002314581772 0.4849704879 0.2948484111 0.02249079794 + 1396 65 1604.70183 -312.3597913 -312.2097333 0.002308585401 0.4612233707 0.2698684355 0.02471130295 + 1397 65 1604.70183 -312.3611126 -312.2134778 0.002271304925 0.4531616383 0.1535766773 0.02347794733 + 1398 65 1604.70183 -312.3607692 -312.2147912 0.002245814608 0.4750079278 0.1627557782 0.02266661125 + 1399 65 1604.70183 -312.3615399 -312.2161771 0.002236349975 0.4707627151 0.1038810932 0.02256352479 + 1400 65 1604.70183 -312.3615313 -312.2162846 0.002234564764 0.4790762875 0.1306384371 0.02255189955 + 1401 65 1604.70183 -312.130427 -312.0094186 0.001861668405 1.824556987 2.761689725 0.04475712972 + 1402 65 1604.70183 -312.3007027 -312.2917783 0.0001372980961 0.3156950984 0.1088094589 0.01775323774 + 1403 65 1604.70183 -312.3002017 -312.2924141 0.0001198101155 0.3074039476 0.1058273719 0.01787396673 + 1404 65 1604.70183 -312.299481 -312.293034 9.918395922e-05 0.3037936812 0.06008167285 0.01747247974 + 1405 65 1604.70183 -312.2988732 -312.2931628 8.785249342e-05 0.3064414479 0.07186056592 0.01742953213 + 1406 65 1604.70183 -312.2980595 -312.2934651 7.068434371e-05 0.3072729269 0.04874214637 0.01707742439 + 1407 65 1604.70183 -312.2976471 -312.2934936 6.390014393e-05 0.3102678866 0.06431543277 0.0170257677 + 1408 65 1604.70183 -312.2969901 -312.2936868 5.081970445e-05 0.3078377847 0.04786194818 0.01736943093 + 1409 65 1604.70183 -312.2967324 -312.2936992 4.666517454e-05 0.3086101113 0.05908802148 0.01747670315 + 1410 65 1604.70183 -312.295912 -312.2938174 3.222342622e-05 0.3139511384 0.05733188331 0.01646697518 + 1411 65 1604.70183 -312.296063 -312.2938211 3.449151796e-05 0.3124884222 0.04690513771 0.01659547651 + 1412 65 1604.70183 -312.2689973 -312.2285727 0.0006219167664 0.6049285738 0.8795445231 0.02359044791 + 1413 65 1604.70183 -312.2958467 -312.2939276 2.952464697e-05 0.3144968313 0.03497701698 0.01682416732 + 1414 65 1604.70183 -312.2957765 -312.2939326 2.836826258e-05 0.3157140294 0.04254563899 0.01692318457 + 1415 65 1604.70183 -312.2957718 -312.2940641 2.627333417e-05 0.3158413953 0.04238810739 0.01695875899 + 1416 65 1604.70183 -312.2957909 -312.2943333 2.2425695e-05 0.3195206278 0.08542958409 0.0172755431 + 1417 65 1604.70183 -312.2962569 -312.2947244 2.357620989e-05 0.3259917209 0.09482068225 0.01726601283 + 1418 65 1604.70183 -312.2962714 -312.2947245 2.379909303e-05 0.3265824393 0.0989506874 0.01727758353 + 1419 65 1604.70183 -312.2966485 -312.2950057 2.527336053e-05 0.3247687148 0.08581638057 0.01681954492 + 1420 65 1604.70183 -312.2975735 -312.295297 3.502418887e-05 0.3308282178 0.1731068406 0.01630066237 + 1421 65 1604.70183 -312.2978425 -312.29544 3.69630328e-05 0.3319703618 0.1768624607 0.0163484983 + 1422 65 1604.70183 -312.2986997 -312.2958892 4.323900571e-05 0.3357372891 0.191888832 0.01654316085 + 1423 65 1604.70183 -312.2771951 -312.2399742 0.0005726296868 0.5551806624 0.8357718198 0.02524963863 + 1424 65 1604.70183 -312.3006039 -312.2968905 5.712897327e-05 0.3453571457 0.2241439295 0.01694954926 + 1425 65 1604.70183 -312.3050638 -312.2992858 8.889176944e-05 0.371707643 0.2940926924 0.01784904116 + 1426 65 1604.70183 -312.315779 -312.3055753 0.0001569799276 0.443690761 0.4447822223 0.02042273727 + 1427 65 1604.70183 -312.3378289 -312.3229186 0.0002293890549 0.6572179943 0.761608579 0.02867103534 + 1428 65 1604.70183 -312.3434688 -312.3563291 0.0001978512611 1.259919593 1.493029397 0.047238003 + 1429 65 1604.70183 -312.3432813 -312.3564962 0.0002033059061 1.263060109 1.495738598 0.0472251915 + 1430 65 1604.70183 -312.342711 -312.3569139 0.0002185062329 1.272329962 1.507655233 0.04746668036 + 1431 65 1604.70183 -312.3414637 -312.3577405 0.0002504115932 1.290943512 1.531639184 0.04794663978 + 1432 65 1604.70183 -312.2929613 -312.2666967 0.0004040706981 0.3579197696 0.4903169532 0.02004250288 + 1433 65 1604.70183 -312.2981132 -312.2755264 0.0003474891542 0.331448183 0.5181548416 0.02191303549 + 1434 65 1604.70183 -312.2985348 -312.2847642 0.0002118560694 0.4444121971 0.3854652273 0.01647673392 + 1435 65 1604.70183 -312.2980465 -312.2848573 0.0002029108092 0.4767849948 0.4245026405 0.01637586834 + 1436 65 1604.70183 -312.3005038 -312.2902378 0.0001579384008 0.3334154321 0.1891256354 0.01821054909 + 1437 65 1604.70183 -312.3005467 -312.2902483 0.0001584371524 0.3345124733 0.1787910358 0.01800389779 + 1438 65 1604.70183 -312.6990356 -312.7405613 0.0006388570963 1.239850561 1.937896006 0.042376585 + 1439 65 1604.70183 -312.7913554 -312.870317 0.001214793808 0.4192013022 0.07278135669 0.01899274445 + 1440 65 1604.70183 -312.7915539 -312.8705004 0.001214562242 0.421654365 0.08426801205 0.01902190202 + 1441 65 1604.70183 -312.7915071 -312.8709317 0.00122191676 0.4164439586 0.05060552547 0.01891287762 + 1442 65 1604.70183 -312.7912983 -312.8710638 0.001227161962 0.4146731454 0.06525547566 0.019057917 + 1443 65 1604.70183 -312.7905914 -312.8713727 0.001242788776 0.4149521722 0.04126523561 0.01857499585 + 1444 65 1604.70183 -312.7900468 -312.8714565 0.001252457979 0.4161579789 0.04923255969 0.01842686068 + 1445 65 1604.70183 -312.7894537 -312.8716455 0.001264488447 0.4174691378 0.03252482529 0.01801001241 + 1446 65 1604.70183 -312.7891366 -312.8716705 0.001269752634 0.4187105253 0.04455467087 0.01792169979 + 1447 65 1604.70183 -312.7886756 -312.8717849 0.001278603683 0.4182659017 0.03204215839 0.01809420534 + 1448 65 1604.70183 -312.788534 -312.8717902 0.001280864522 0.4186407606 0.03811008445 0.01819860346 + 1449 65 1604.70183 -312.7651374 -312.845919 0.001242793443 0.5785312526 0.5525076996 0.02182991993 + 1450 65 1604.70183 -312.7881218 -312.871858 0.001288249801 0.4182082397 0.03277788196 0.01818504486 + 1451 65 1604.70183 -312.7881077 -312.8718575 0.001288458512 0.4182733412 0.03355283043 0.01817935755 + 1452 65 1604.70183 -312.7696737 -312.8501606 0.00123825967 0.5383105727 0.5057147985 0.02223955445 + 1453 65 1604.70183 -312.7780034 -312.8599995 0.001261478318 0.477267999 0.3010213589 0.01895797864 + 1454 65 1604.70183 -312.7835244 -312.8637044 0.00123353831 0.4544923983 0.2919634715 0.02046748257 + 1455 65 1604.70183 -312.7870631 -312.8673608 0.001235348861 0.4344275754 0.1735004231 0.01896375509 + 1456 65 1604.70183 -312.7880962 -312.8679859 0.001229072538 0.4566078317 0.2172682873 0.01871415151 + 1457 65 1604.70183 -312.7908253 -312.8695929 0.001211809131 0.4204947867 0.1224136373 0.01931049027 + 1458 65 1604.70183 -312.7907987 -312.8695934 0.001212225692 0.4206198197 0.1205737127 0.01929182174 + 1459 65 1604.70183 -312.3301202 -312.3206748 0.0001453142569 2.183987944 3.389739231 0.07893673442 + 1460 65 1604.70183 -312.5427308 -312.654817 0.001724401962 0.5555784345 0.145299961 0.02851201113 + 1461 65 1604.70183 -312.5435839 -312.6557767 0.001726042591 0.5591543772 0.1638706858 0.02853479816 + 1462 65 1604.70183 -312.544255 -312.6571103 0.00173623651 0.5588680757 0.09919509428 0.02814290749 + 1463 65 1604.70183 -312.5443151 -312.6575315 0.001741790789 0.5674679652 0.1167795243 0.02810950883 + 1464 65 1604.70183 -312.5450733 -312.6582116 0.001740589107 0.5606484303 0.07141543596 0.02797901913 + 1465 65 1604.70183 -312.5452287 -312.6582727 0.001739138415 0.5608562414 0.08591795037 0.02800236335 + 1466 65 1604.70183 -312.545863 -312.658692 0.001735830777 0.5566902142 0.05464787808 0.02798568886 + 1467 65 1604.70183 -312.5460224 -312.6587369 0.001734069181 0.5568048646 0.06975183178 0.02801241168 + 1468 65 1604.70183 -312.5463608 -312.6590101 0.001733065009 0.5597895828 0.05304330046 0.02799077759 + 1469 65 1604.70183 -312.5464195 -312.6590221 0.001732346697 0.5612985147 0.06581872891 0.02798157682 + 1470 65 1604.70183 -312.5039991 -312.6055894 0.001562927805 0.7593652048 0.7900772516 0.03687451138 + 1471 65 1604.70183 -312.5469618 -312.6591795 0.001726427144 0.5603680951 0.05486684366 0.02785089155 + 1472 65 1604.70183 -312.5469674 -312.659179 0.001726332318 0.5603510849 0.05470551136 0.02784925574 + 1473 65 1604.70183 -312.5475555 -312.6593069 0.001719252505 0.5595546802 0.03277021192 0.02788692931 + 1474 65 1604.70183 -312.5476605 -312.6593087 0.001717665582 0.5596187335 0.03619545847 0.02786279778 + 1475 65 1604.70183 -312.5480262 -312.65938 0.001713135161 0.5576791263 0.02054233675 0.02802689032 + 1476 65 1604.70183 -312.5482161 -312.6593876 0.001710330854 0.5568187414 0.02544780837 0.02813181609 + 1477 65 1604.70183 -312.5062733 -312.6078171 0.001562211466 0.7493981198 0.7921786049 0.03680343049 + 1478 65 1604.70183 -312.520277 -312.6304102 0.001694357904 0.6582479214 0.4484425148 0.03163310999 + 1479 65 1604.70183 -312.5251059 -312.6365985 0.001715271496 0.6603847473 0.4575187639 0.03156358338 + 1480 65 1604.70183 -312.5321207 -312.6453488 0.001741970374 0.6223347649 0.3062924865 0.02969540629 + 1481 65 1604.70183 -312.5342856 -312.6474673 0.001741256968 0.6697259601 0.4179093656 0.02934553722 + 1482 65 1604.70183 -312.5404725 -312.6525929 0.001724929259 0.5708836471 0.1985261599 0.0286936114 + 1483 65 1604.70183 -312.5412873 -312.652785 0.00171534803 0.5629113147 0.2240826165 0.02879898345 + 1484 65 1604.70183 -312.6765616 -312.7159502 0.0006059780848 1.397388174 2.168297738 0.04960057988 + 1485 65 1604.70183 -312.7796964 -312.8654033 0.001318568054 0.4549992159 0.08500929041 0.02193084709 + 1486 65 1604.70183 -312.7799119 -312.865742 0.001320464018 0.4553429515 0.09784340803 0.02178775929 + 1487 65 1604.70183 -312.7799277 -312.8663836 0.00133009087 0.4515703581 0.05970326011 0.02185376248 + 1488 65 1604.70183 -312.7797895 -312.8665704 0.001335091045 0.4511452297 0.07126206381 0.02201598917 + 1489 65 1604.70183 -312.7793456 -312.8670142 0.001348748322 0.4537702244 0.05108921113 0.02160554812 + 1490 65 1604.70183 -312.7785118 -312.8672384 0.001365024857 0.4609812897 0.09110849495 0.021181916 + 1491 65 1604.70183 -312.778359 -312.8674458 0.001370565864 0.4589821642 0.07799756682 0.02105334094 + 1492 65 1604.70183 -312.7777112 -312.8677627 0.00138540793 0.4563755797 0.08841182136 0.02070547652 + 1493 65 1604.70183 -312.7778512 -312.8680543 0.001387738824 0.4564891897 0.05695538054 0.02066648946 + 1494 65 1604.70183 -312.7778611 -312.8682015 0.001389852289 0.4616144664 0.07864845119 0.02074915601 + 1495 65 1604.70183 -312.7566531 -312.8425211 0.001321045503 0.6025571591 0.5226966217 0.02386214663 + 1496 65 1604.70183 -312.7783385 -312.8684803 0.001386797361 0.4556965415 0.06082312863 0.0206984358 + 1497 65 1604.70183 -312.779045 -312.8686936 0.001379209437 0.4478985215 0.08369111397 0.02077560234 + 1498 65 1604.70183 -312.7795005 -312.8690064 0.001377013126 0.4462744793 0.05605501197 0.02044095308 + 1499 65 1604.70183 -312.7798836 -312.869152 0.001373360076 0.4470076183 0.0657281091 0.02016762854 + 1500 65 1604.70183 -312.78015 -312.8693929 0.00137296675 0.4432603652 0.04290395344 0.02001672157 + 1501 65 1604.70183 -312.7802745 -312.8694605 0.00137209182 0.441642439 0.05182760441 0.01998650286 + 1502 65 1604.70183 -312.7804059 -312.8696538 0.001373045423 0.4441202169 0.04127732369 0.01986766626 + 1503 65 1604.70183 -312.780469 -312.8697356 0.001373331956 0.4499870894 0.0780404356 0.01981469339 + 1504 65 1604.70183 -312.7805813 -312.8698108 0.001372760656 0.4485371939 0.07443355489 0.01976766599 + 1505 65 1604.70183 -312.780891 -312.8700026 0.001370948077 0.4445509168 0.06964737679 0.01976996223 + 1506 65 1604.70183 -312.7603765 -312.8456189 0.001311422671 0.563411241 0.4828166376 0.02408207989 + 1507 65 1604.70183 -312.7810475 -312.8700916 0.001369908969 0.4411078758 0.05064571752 0.01973082153 + 1508 65 1604.70183 -312.7813087 -312.8701628 0.001366985909 0.4359231188 0.04654086702 0.0196173779 + 1509 65 1604.70183 -312.7814573 -312.8702158 0.001365516353 0.4367121173 0.03628201067 0.01949825892 + 1510 65 1604.70183 -312.7817613 -312.8702555 0.001361448887 0.4396477809 0.04666243871 0.01925896418 + 1511 65 1604.70183 -312.7673756 -312.8545239 0.001340742291 0.5185491449 0.2930063883 0.02197993881 + 1512 65 1604.70183 -312.7719381 -312.8580391 0.001324630535 0.5089455355 0.2946344923 0.02300040532 + 1513 65 1604.70183 -312.7758891 -312.8618364 0.001322265302 0.4623496495 0.1824399 0.02252863201 + 1514 65 1604.70183 -312.7773159 -312.8626371 0.001312634771 0.4678574756 0.2350394036 0.02263066556 + 1515 65 1604.70183 -312.7791613 -312.8644913 0.001312768583 0.4604345053 0.1366550997 0.02225695837 + 1516 65 1604.70183 -312.7791288 -312.8644947 0.001313320754 0.4595614158 0.1312536124 0.02224954073 + 1517 65 1604.70183 -312.4362308 -312.333868 0.001574812546 0.7195773649 1.188326454 0.03522938615 + 1518 65 1604.70183 -312.4806125 -312.3972401 0.00128265322 0.3858832732 0.04371284253 0.01960698118 + 1519 65 1604.70183 -312.4810474 -312.3973262 0.001288017634 0.3847672933 0.05404305614 0.01980382751 + 1520 65 1604.70183 -312.4813319 -312.3975356 0.001289173794 0.3849913325 0.04083076281 0.01953165816 + 1521 65 1604.70183 -312.4816179 -312.3976308 0.00129210852 0.386824667 0.06360311688 0.01928772194 + 1522 65 1604.70183 -312.4820037 -312.3977584 0.001296081538 0.3866896418 0.04995381103 0.01924154819 + 1523 65 1604.70183 -312.4828472 -312.3978692 0.001307353239 0.3893494962 0.04464682791 0.01930257193 + 1524 65 1604.70183 -312.483305 -312.3979567 0.001313050509 0.3886508601 0.02073837783 0.01930233367 + 1525 65 1604.70183 -312.4835428 -312.3979634 0.001316606006 0.3887276378 0.0206079852 0.01937897216 + 1526 65 1604.70183 -312.4838787 -312.39799 0.00132136451 0.386334867 0.01504015176 0.01941530473 + 1527 65 1604.70183 -312.4842615 -312.3979969 0.001327148374 0.3837728313 0.02235873024 0.01963333277 + 1528 65 1604.70183 -312.4577832 -312.3781124 0.001225704394 0.4769962494 0.4628637028 0.01842191169 + 1529 65 1604.70183 -312.4599365 -312.3827926 0.00118682924 0.4840690548 0.4064338063 0.01837620226 + 1530 65 1604.70183 -312.4661376 -312.3897535 0.001175139619 0.439692505 0.2636090059 0.01645267478 + 1531 65 1604.70183 -312.4726842 -312.3938568 0.00121272912 0.4203410466 0.2298444864 0.01863054616 + 1532 65 1604.70183 -312.4771141 -312.3961663 0.001245350082 0.3965100285 0.09724602398 0.01940274836 + 1533 65 1604.70183 -312.478713 -312.3963796 0.001266667119 0.392369317 0.09586946525 0.02006562638 + 1534 65 1604.70183 -312.4795656 -312.3968549 0.001272471308 0.3888130114 0.05675509794 0.01957770691 + 1535 65 1604.70183 -312.479912 -312.3969261 0.001276707471 0.389165366 0.07047845301 0.0193520934 + 1536 65 1604.70183 -311.7492441 -311.2348682 0.007913474591 0.8268500701 0.9996564599 0.03468232618 + 1537 65 1604.70183 -311.7816312 -311.2747215 0.007798610554 0.5622955541 0.02195966038 0.02268628903 + 1538 65 1604.70183 -311.7826069 -311.2746781 0.007814288583 0.5595915174 0.02455441698 0.02300518249 + 1539 65 1604.70183 -311.7834749 -311.2746607 0.007827911571 0.5570531429 0.01258058516 0.02283583758 + 1540 65 1604.70183 -311.7836756 -311.2746492 0.007831175646 0.5564903869 0.01392046238 0.02283700702 + 1541 65 1604.70183 -311.7687202 -311.2651045 0.007747934694 0.6386659845 0.3484006169 0.02188052447 + 1542 65 1604.70183 -311.7714469 -311.2674219 0.007754230727 0.6169751831 0.2979994374 0.0224856681 + 1543 65 1604.70183 -311.7744874 -311.2710971 0.007744465035 0.594810739 0.191070337 0.0221100285 + 1544 65 1604.70183 -311.7772081 -311.2731729 0.007754388371 0.5768897343 0.1657195843 0.02427987508 + 1545 65 1604.70183 -311.7783441 -311.2743766 0.00775334566 0.5722623191 0.07826520167 0.02341045744 + 1546 65 1604.70183 -311.7788523 -311.2745599 0.007758344286 0.5717563196 0.06924284238 0.02311276999 + 1547 65 1604.70183 -311.7800107 -311.2747141 0.007773793526 0.5672782493 0.03444687336 0.02260785359 + 1548 65 1604.70183 -311.78049 -311.2747033 0.007781333457 0.5656263283 0.03900213994 0.0225760352 + 1549 65 1604.70183 -312.3082815 -312.1287363 0.00276223269 0.9937564719 1.54194865 0.04271819371 + 1550 65 1604.70183 -312.3637709 -312.2187507 0.002231081024 0.4628414384 0.05918640633 0.02238666143 + 1551 65 1604.70183 -312.3637901 -312.2190409 0.002226909862 0.4646158131 0.0742889861 0.02255189342 + 1552 65 1604.70183 -312.3638762 -312.219555 0.002220325915 0.4658210196 0.04892267893 0.02232996356 + 1553 65 1604.70183 -312.3637798 -312.2198484 0.002214328983 0.4692574411 0.06180177563 0.02225166985 + 1554 65 1604.70183 -312.3638184 -312.220153 0.002210235981 0.4689911132 0.03887495663 0.02229610531 + 1555 65 1604.70183 -312.3637505 -312.2202354 0.00220792481 0.4699091573 0.05066776441 0.02243807451 + 1556 65 1604.70183 -312.3635888 -312.2204422 0.00220225553 0.4764017616 0.04499900624 0.02258807363 + 1557 65 1604.70183 -312.363674 -312.2204062 0.00220411902 0.4734168405 0.03359847056 0.02255983903 + 1558 65 1604.70183 -312.3495586 -312.1986598 0.002321518934 0.5637179233 0.477116045 0.02534887851 + 1559 65 1604.70183 -312.3527549 -312.2025184 0.002311331243 0.5426428925 0.4257655759 0.02517616177 + 1560 65 1604.70183 -312.3579698 -312.2095824 0.002282884017 0.4903899506 0.2631201474 0.02315282596 + 1561 65 1604.70183 -312.3605368 -312.212478 0.002277827629 0.4972813766 0.2720535465 0.02297196666 + 1562 65 1604.70183 -312.3626369 -312.2159609 0.002256553174 0.4658891098 0.1496272607 0.02241268269 + 1563 65 1604.70183 -312.3627527 -312.2166428 0.002247844493 0.4831735295 0.1829420177 0.02231477028 + 1564 65 1604.70183 -312.3635707 -312.2180967 0.002238060938 0.4627797192 0.08310642569 0.02243061957 + 1565 65 1604.70183 -312.363546 -312.2181582 0.002236735191 0.4646193119 0.09241389332 0.02252883532 + 1566 65 1604.70183 -312.3942659 -312.236188 0.002431967233 1.094289844 1.961407897 0.05375815442 + 1567 65 1604.70183 -312.4869678 -312.3977724 0.001372236844 0.3706678641 0.06357048513 0.01995361492 + 1568 65 1604.70183 -312.4865725 -312.3979004 0.001364186151 0.3721241442 0.07353398066 0.0198253425 + 1569 65 1604.70183 -312.4859152 -312.3981568 0.001350130241 0.37741182 0.03222553356 0.01991626236 + 1570 65 1604.70183 -312.4856582 -312.3981508 0.001346267091 0.3797607408 0.03899801706 0.02007736591 + 1571 65 1604.70183 -312.4849332 -312.3981887 0.00133452954 0.3875295106 0.0268252255 0.01952088481 + 1572 65 1604.70183 -312.4849697 -312.3981899 0.00133507362 0.3870943405 0.02592544977 0.01953003287 + 1573 65 1604.70183 -312.4588431 -312.3596196 0.001526516301 0.5702133282 0.7481307177 0.02605203687 + 1574 65 1604.70183 -312.4683628 -312.3756551 0.001426272086 0.5118007634 0.5543902615 0.02028571503 + 1575 65 1604.70183 -312.4773659 -312.387789 0.001378106 0.4316801432 0.3104521376 0.01880522466 + 1576 65 1604.70183 -312.4823116 -312.3920315 0.001388924073 0.4060191238 0.2443965406 0.02005436782 + 1577 65 1604.70183 -312.4847294 -312.3947988 0.001383548604 0.3852748539 0.1302215855 0.01940205752 + 1578 65 1604.70183 -312.485631 -312.3954613 0.001387225723 0.387644372 0.1302137945 0.01947343741 + 1579 65 1604.70183 -312.4864839 -312.3964778 0.001384709153 0.379273845 0.09065542118 0.0196201564 + 1580 65 1604.70183 -312.4871444 -312.3970449 0.001386145913 0.3736283337 0.1153045014 0.0204827885 + 1581 65 1604.70183 -311.9180596 -311.7370707 0.002784444595 1.179435995 1.617388931 0.04005932707 + 1582 65 1604.70183 -311.9750336 -311.8253939 0.002302149528 0.5495640886 0.07287883312 0.02842620585 + 1583 65 1604.70183 -311.9731222 -311.8255611 0.002270171289 0.5541940239 0.09144487456 0.02926247142 + 1584 65 1604.70183 -311.9700804 -311.8260534 0.002215799891 0.5681103029 0.05727231457 0.02871445926 + 1585 65 1604.70183 -311.9686224 -311.8261188 0.002192363372 0.5753142225 0.06211705222 0.02843707198 + 1586 65 1604.70183 -311.9675153 -311.8264523 0.002170201138 0.5732642771 0.04122839703 0.02837822048 + 1587 65 1604.70183 -311.9666767 -311.8265429 0.002155903705 0.5730987781 0.05666638895 0.02832657806 + 1588 65 1604.70183 -311.9654903 -311.8266866 0.002135441059 0.5787300019 0.03534014898 0.02832551951 + 1589 65 1604.70183 -311.9653014 -311.8266893 0.002132493883 0.5799275254 0.03917127154 0.02837208878 + 1590 65 1604.70183 -311.9648391 -311.8267943 0.00212376716 0.5789930491 0.02331143541 0.02834884322 + 1591 65 1604.70183 -311.9646873 -311.8268049 0.002121267515 0.5790294224 0.02847534254 0.02835961726 + 1592 65 1604.70183 -311.9695728 -311.807836 0.00248825908 0.6282961752 0.4364812907 0.02883502889 + 1593 65 1604.70183 -311.9731171 -311.8096876 0.002514299874 0.5893967752 0.4247065819 0.03004444583 + 1594 65 1604.70183 -311.9774786 -311.8167905 0.002472125019 0.5469779685 0.256668869 0.02896799068 + 1595 65 1604.70183 -311.9796478 -311.819826 0.002458797957 0.5312347952 0.2401659989 0.02989749676 + 1596 65 1604.70183 -311.979366 -311.8225373 0.002412749403 0.5396011038 0.1373546088 0.02904756587 + 1597 65 1604.70183 -311.9779383 -311.8234045 0.00237744317 0.5663032595 0.150141204 0.02826340114 + 1598 65 1604.70183 -311.9770864 -311.8245661 0.00234646664 0.5495635811 0.09489433833 0.02801191895 + 1599 65 1604.70183 -311.9766479 -311.8246518 0.002338401636 0.5494651699 0.1160296015 0.02787470293 + 1600 65 1604.70183 -311.7802876 -311.61284 0.002576115706 0.7636547673 1.389388578 0.04120666663 + 1601 65 1604.70183 -311.820657 -311.6908775 0.001996608149 0.2681013748 0.107279865 0.01627814544 + 1602 65 1604.70183 -311.8187337 -311.6934138 0.001927998231 0.2933714765 0.1196836435 0.01742728422 + 1603 65 1604.70183 -311.8175473 -311.6942056 0.001897564933 0.3099514056 0.1484302015 0.01834209743 + 1604 65 1604.70183 -311.8165449 -311.695683 0.00185941454 0.3243528815 0.1457329572 0.01886429651 + 1605 65 1604.70183 -311.8125131 -311.6995205 0.001738347497 0.3815131947 0.166436411 0.02045635714 + 1606 65 1604.70183 -311.8123255 -311.7017357 0.001701380427 0.3910880933 0.1463846837 0.02026556236 + 1607 65 1604.70183 -311.8104482 -311.706665 0.001596664632 0.4388872322 0.1841154237 0.02097068762 + 1608 65 1604.70183 -311.8113596 -311.7093732 0.001569021251 0.4368580974 0.1517065309 0.02107646189 + 1609 65 1604.70183 -311.812695 -311.7151929 0.001500031356 0.4496312138 0.1847180673 0.02189262256 + 1610 65 1604.70183 -311.8090981 -311.7153281 0.001442615779 0.5480225787 0.5104476857 0.02892512583 + 1611 65 1604.70183 -311.8100558 -311.6734324 0.002101897956 0.419690329 0.483687256 0.01952509276 + 1612 65 1604.70183 -311.8125252 -311.7168022 0.001472661638 0.4682841846 0.2630679349 0.02310660302 + 1613 65 1604.70183 -311.8130601 -311.71827 0.001458310258 0.4699357086 0.248599392 0.02296566593 + 1614 65 1604.70183 -311.8141677 -311.7218214 0.001420713509 0.4800916382 0.2183110861 0.02340330261 + 1615 65 1604.70183 -311.8142822 -311.7251301 0.001371570155 0.5200935429 0.2417327988 0.02517859835 + 1616 65 1604.70183 -311.8159991 -311.72737 0.001363524059 0.5115247083 0.179752837 0.0251753872 + 1617 65 1604.70183 -311.8179856 -311.7297102 0.001358084234 0.5204336098 0.2020669559 0.02618892536 + 1618 65 1604.70183 -311.8202401 -311.7320295 0.001357086293 0.5128912896 0.1403102391 0.02630466084 + 1619 65 1604.70183 -311.8222046 -311.7336903 0.001361758464 0.5168744069 0.146467297 0.0270000872 + 1620 65 1604.70183 -311.8241219 -311.7350658 0.001370093838 0.5060610643 0.09099578139 0.0270451923 + 1621 65 1604.70183 -311.8249011 -311.735314 0.001378262507 0.503826539 0.1250668592 0.02722295849 + 1622 65 1604.70183 -311.8131189 -311.6796296 0.002053680396 0.3901694575 0.3524291236 0.01702911929 + 1623 65 1604.70183 -311.8264082 -311.7364508 0.001383959765 0.4994716342 0.09106363231 0.02727563247 + 1624 65 1604.70183 -311.8273148 -311.7369162 0.001390748468 0.5060115822 0.1245486893 0.02731821142 + 1625 65 1604.70183 -311.8288712 -311.7380594 0.001397105004 0.5119549954 0.09655823044 0.02680129471 + 1626 65 1604.70183 -311.8302456 -311.7384547 0.001412167031 0.5266865527 0.1667789581 0.02627250435 + 1627 65 1604.70183 -311.8317411 -311.7391844 0.001423947976 0.5288107747 0.1591503132 0.02633857816 + 1628 65 1604.70183 -311.8360907 -311.7410332 0.001462423984 0.5374934773 0.1684189821 0.02663810018 + 1629 65 1604.70183 -311.8445667 -311.7433445 0.001557264772 0.5620444804 0.284113402 0.02869168942 + 1630 65 1604.70183 -311.8611883 -311.7416526 0.001839010075 0.6252726692 0.6078985961 0.03445482142 + 1631 65 1604.70183 -311.8546961 -311.7435502 0.001709937749 0.5986312748 0.4741557584 0.03188359959 + 1632 65 1604.70183 -311.8556252 -311.7438906 0.001718993874 0.6001603859 0.4791641612 0.03195835265 + 1633 65 1604.70183 -311.8168097 -311.6843619 0.002037659269 0.3392897411 0.206768869 0.01385033404 + 1634 65 1604.70183 -311.8584176 -311.7449019 0.001746394183 0.6047006999 0.4950837039 0.03225591999 + 1635 65 1604.70183 -311.8640312 -311.7467965 0.001803610436 0.6134143982 0.5286605228 0.0330428942 + 1636 65 1604.70183 -311.8748762 -311.7494632 0.001929430563 0.6301122558 0.6063389044 0.03586959322 + 1637 65 1604.70183 -311.8905313 -311.7404734 0.002308583334 0.6714697458 0.8492895568 0.04408501016 + 1638 65 1604.70183 -311.8774514 -311.749702 0.001965375524 0.6344494949 0.6294937719 0.0367026921 + 1639 65 1604.70183 -311.8814033 -311.7543466 0.001954718333 0.6291597448 0.5897539351 0.03593762115 + 1640 65 1604.70183 -311.8910801 -311.7653682 0.001934030264 0.6268746284 0.508858474 0.03371737393 + 1641 65 1604.70183 -311.8985397 -311.7660341 0.002038547874 0.6875106278 0.6384762549 0.03476400372 + 1642 65 1604.70183 -311.8964033 -311.7700033 0.001944615438 0.6424342958 0.5096465215 0.0330912913 + 1643 65 1604.70183 -311.898978 -311.7761928 0.001889002511 0.6345429822 0.4397650545 0.03205793683 + 1644 65 1604.70183 -311.8191418 -311.6860327 0.002047832054 0.3093654532 0.1920151336 0.01599892637 + 1645 65 1604.70183 -311.9038801 -311.7889904 0.00176753357 0.6352972877 0.3419756759 0.02890024464 + 1646 65 1604.70183 -311.9013001 -311.788549 0.001734632308 0.7378447129 0.7049765192 0.03152052407 + 1647 65 1604.70183 -311.9047159 -311.7931456 0.001716466594 0.6675307141 0.4531293554 0.02775349552 + 1648 65 1604.70183 -311.9090874 -311.8008879 0.001664607713 0.6527797374 0.3454249312 0.02781389639 + 1649 65 1604.70183 -311.9133573 -311.8096147 0.001596040186 0.6640182797 0.2678307655 0.02879200941 + 1650 65 1604.70183 -311.913305 -311.8097347 0.001593388302 0.6700884596 0.2876800076 0.02895694459 + 1651 65 1604.70183 -311.9197184 -311.8139623 0.001627016554 0.6488470513 0.1975828832 0.02925447743 + 1652 65 1604.70183 -311.9266856 -311.81628 0.001698548398 0.6433183096 0.2364727963 0.03005551181 + 1653 65 1604.70183 -311.9342191 -311.8197224 0.001761487929 0.6090221187 0.1780470023 0.02932318866 + 1654 65 1604.70183 -311.9384642 -311.8205408 0.001814206028 0.6121148317 0.2543760847 0.02877266759 + 1655 65 1604.70183 -311.8207193 -311.6877615 0.002045505136 0.2732184658 0.1142191814 0.01488492441 + 1656 65 1604.70183 -311.9441931 -311.8229968 0.001864557599 0.6006983315 0.1602485431 0.02845362741 + 1657 65 1604.70183 -311.9509177 -311.82413 0.001950580031 0.6052160708 0.1424902397 0.02805825796 + 1658 65 1604.70183 -311.9543001 -311.8251371 0.001987122792 0.5931785558 0.08989768538 0.02801064227 + 1659 65 1604.70183 -311.8215367 -311.6883861 0.002048471536 0.2551304255 0.111609603 0.01525753378 + 1660 65 1604.70183 -311.8215077 -311.6892595 0.002034588263 0.2544319514 0.08685349601 0.01530325942 + 1661 65 1604.70183 -311.8210632 -311.6898947 0.002017976963 0.2640253556 0.1223252968 0.01603956282 + 1662 65 1604.70183 -312.4510496 -312.3850669 0.001015119224 1.522275985 2.12467322 0.05755549417 + 1663 65 1604.70183 -312.5939008 -312.5900157 5.97703172e-05 0.7679697629 0.09288650788 0.03528518524 + 1664 65 1604.70183 -312.5944533 -312.5903197 6.359395651e-05 0.7717885828 0.1082413149 0.03551521514 + 1665 65 1604.70183 -312.5963254 -312.5912064 7.875477306e-05 0.768944628 0.07061411505 0.03552564215 + 1666 65 1604.70183 -312.5980082 -312.5916557 9.773092954e-05 0.7697583129 0.09532302583 0.03578391084 + 1667 65 1604.70183 -312.6001858 -312.5924708 0.0001186918824 0.7635869818 0.06268508776 0.0355152681 + 1668 65 1604.70183 -312.6015317 -312.5928123 0.0001341444156 0.7613019294 0.07237214568 0.03546206077 + 1669 65 1604.70183 -312.6028156 -312.5933086 0.0001462611843 0.7596135838 0.0407745443 0.03552373799 + 1670 65 1604.70183 -312.6033027 -312.5934126 0.0001521555881 0.7599094027 0.05425314955 0.03561925373 + 1671 65 1604.70183 -312.6043537 -312.5937509 0.0001631198178 0.7582666475 0.03495556667 0.03545212694 + 1672 65 1604.70183 -312.6047688 -312.5938293 0.0001683000469 0.758039578 0.04355003891 0.03541839886 + 1673 65 1604.70183 -312.5385388 -312.5262227 0.0001894779037 0.9736850871 0.8335388397 0.03998679861 + 1674 65 1604.70183 -312.6055765 -312.5940644 0.0001771104351 0.7613715251 0.03338051978 0.03551113723 + 1675 65 1604.70183 -312.6058739 -312.5941113 0.0001809633462 0.7629354441 0.04454970651 0.03556085776 + 1676 65 1604.70183 -312.6067496 -312.594274 0.0001919320092 0.76218105 0.02917220281 0.03566297563 + 1677 65 1604.70183 -312.6070602 -312.594306 0.0001962176512 0.762355929 0.03633247821 0.03571616115 + 1678 65 1604.70183 -312.5498604 -312.5413246 0.0001313208213 0.9372123895 0.7588044149 0.03712250837 + 1679 65 1604.70183 -312.5698043 -312.5649386 7.485609004e-05 0.8291261269 0.4596108311 0.0356032381 + 1680 65 1604.70183 -312.5823294 -312.574856 0.0001149755775 0.7844762259 0.45636622 0.03759503386 + 1681 65 1604.70183 -312.5889117 -312.5840378 7.498289114e-05 0.7620600529 0.2546907237 0.03668389586 + 1682 65 1604.70183 -312.5899061 -312.5853166 7.060693519e-05 0.7846418691 0.3093502651 0.03692013998 + 1683 65 1604.70183 -312.5924209 -312.5886299 5.832316176e-05 0.7688771196 0.161112223 0.03532044103 + 1684 65 1604.70183 -312.592421 -312.5886298 5.832675837e-05 0.7689063163 0.1612943761 0.0353233218 + 1685 65 1604.70183 -312.6739454 -312.7220629 0.0007402680913 1.343191702 2.018991348 0.04527428612 + 1686 65 1604.70183 -312.7816621 -312.8657124 0.001293080916 0.4641686185 0.10066527 0.02146516946 + 1687 65 1604.70183 -312.7824085 -312.8661537 0.001288387556 0.4593247121 0.1160045485 0.02140728458 + 1688 65 1604.70183 -312.7827086 -312.8670765 0.001297968517 0.4517531497 0.07223430571 0.02117162678 + 1689 65 1604.70183 -312.7827051 -312.867388 0.001302813649 0.449516663 0.09349027471 0.02138312165 + 1690 65 1604.70183 -312.7824798 -312.8681361 0.001317789004 0.4484744242 0.06209768045 0.02071436273 + 1691 65 1604.70183 -312.7820972 -312.8684286 0.001328176086 0.4503768991 0.08406537966 0.02040160332 + 1692 65 1604.70183 -312.7821985 -312.8690162 0.001335657337 0.4443123803 0.06841735028 0.01988581752 + 1693 65 1604.70183 -312.7821271 -312.8690893 0.001337879007 0.4443397399 0.09535145 0.0197221353 + 1694 65 1604.70183 -312.7823309 -312.8694314 0.001340007399 0.4430953333 0.06817042813 0.01978227965 + 1695 65 1604.70183 -312.7823828 -312.8695849 0.001341570118 0.4457869834 0.08261573572 0.0199654439 + 1696 65 1604.70183 -312.7473945 -312.8362187 0.001366525973 0.6483126316 0.5837512579 0.02394915354 + 1697 65 1604.70183 -312.7827545 -312.8699095 0.001340846201 0.4407430272 0.05698701413 0.01979456004 + 1698 65 1604.70183 -312.7830031 -312.8700714 0.001339511742 0.4376879403 0.06448288233 0.0197630623 + 1699 65 1604.70183 -312.7833513 -312.8703353 0.001338215184 0.4344058283 0.04067737912 0.01949857396 + 1700 65 1604.70183 -312.7523623 -312.8407055 0.001359125259 0.6093151867 0.5469053726 0.02446432141 + 1701 65 1604.70183 -312.7622359 -312.8522602 0.001384989407 0.5530253701 0.3270158208 0.02116701793 + 1702 65 1604.70183 -312.7688511 -312.8567924 0.001352943298 0.5388084188 0.3140059434 0.02284891355 + 1703 65 1604.70183 -312.7744313 -312.8612237 0.001335267907 0.4898473808 0.1939039557 0.02183634273 + 1704 65 1604.70183 -312.7769575 -312.8622631 0.001312394322 0.4911296729 0.2438804772 0.02172088284 + 1705 65 1604.70183 -312.7802887 -312.8644083 0.001294148421 0.4777002314 0.1566249126 0.02192524882 + 1706 65 1604.70183 -312.7802731 -312.8644088 0.001294396077 0.4775292694 0.1553162351 0.02191205442 # s_vIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1707 63 1604.70183 -302.0600466 -301.963864 0.00152670843 0.5669484352 1.255303072 0.040730203 - 1708 63 1604.70183 -302.1411177 -302.0639546 0.001224811545 0.3791765915 0.1439802587 0.01322051926 - 1709 63 1604.70183 -302.1471246 -302.0650808 0.001302282091 0.3705008632 0.1518789276 0.01379991095 - 1710 63 1604.70183 -302.1514152 -302.0666063 0.001346172714 0.351956715 0.06759786497 0.01400365926 - 1711 63 1604.70183 -302.1531007 -302.066815 0.001369615041 0.3466997342 0.07299485635 0.01448893148 - 1712 63 1604.70183 -302.1536664 -302.0672434 0.001371792886 0.3523596184 0.03153428306 0.01390131494 - 1713 63 1604.70183 -302.153852 -302.0673202 0.001373520605 0.3561063767 0.03175548866 0.01372171134 - 1714 63 1604.70183 -302.1541087 -302.0673961 0.001376389012 0.3571527977 0.0141777282 0.01376191732 - 1715 63 1604.70183 -302.1541066 -302.067397 0.001376343279 0.3571060376 0.01392129466 0.01374384606 - 1716 63 1604.70183 -302.0815091 -302.0161101 0.001038079397 0.3462411852 0.5230398817 0.01917793218 - 1717 63 1604.70183 -302.0846203 -302.0242245 0.0009586639853 0.347297429 0.3934456449 0.01230606932 - 1718 63 1604.70183 -302.090392 -302.0319351 0.0009278872323 0.3281656418 0.3097762997 0.00966409947 - 1719 63 1604.70183 -302.1002726 -302.041557 0.0009319937019 0.3523027923 0.3339746283 0.01363313564 - 1720 63 1604.70183 -302.102151 -302.0422479 0.0009508428075 0.3735486598 0.3907744969 0.01557541308 - 1721 63 1604.70183 -302.109541 -302.0489124 0.0009623596469 0.3726180858 0.3084001845 0.0143377092 - 1722 63 1604.70183 -302.1283558 -302.0592399 0.001097077989 0.3947017326 0.2324725691 0.01393267797 - 1723 63 1604.70183 -302.1319536 -302.0598006 0.001145286272 0.4042898157 0.264032255 0.01503389028 + 1707 63 1604.70183 -302.4723576 -301.963864 0.008071327728 0.750320314 1.255303072 0.04115880017 + 1708 63 1604.70183 -302.5717944 -302.0639546 0.008060948739 0.6187173268 0.1439802587 0.02075508803 + 1709 63 1604.70183 -302.5825939 -302.0650808 0.008214492999 0.6244242428 0.1518789276 0.02150452627 + 1710 63 1604.70183 -302.59014 -302.0666063 0.008310058678 0.6199000426 0.06759786497 0.02257462601 + 1711 63 1604.70183 -302.5933588 -302.066815 0.008357838356 0.6199075929 0.07299485635 0.02333131964 + 1712 63 1604.70183 -302.594563 -302.0672434 0.008370152824 0.6302738409 0.03153428306 0.02339950165 + 1713 63 1604.70183 -302.5950667 -302.0673202 0.008376928291 0.6357038057 0.03175548866 0.0235473494 + 1714 63 1604.70183 -302.595721 -302.0673961 0.008386109012 0.6371111918 0.0141777282 0.02371652815 + 1715 63 1604.70183 -302.5957122 -302.067397 0.008385954944 0.637058473 0.01392129466 0.0237104142 + 1716 63 1604.70183 -302.4987961 -302.0161101 0.007661681659 0.474105986 0.5230398817 0.02392663237 + 1717 63 1604.70183 -302.503192 -302.0242245 0.007602659757 0.4439898591 0.3934456449 0.01954678748 + 1718 63 1604.70183 -302.5080122 -302.0319351 0.0075567795 0.4343489293 0.3097762997 0.01835626226 + 1719 63 1604.70183 -302.5166817 -302.041557 0.007541661249 0.4729204537 0.3339746283 0.02228314291 + 1720 63 1604.70183 -302.518487 -302.0422479 0.007559351126 0.496366544 0.3907744969 0.02355275633 + 1721 63 1604.70183 -302.5264636 -302.0489124 0.007580178774 0.517145529 0.3084001845 0.02236624687 + 1722 63 1604.70183 -302.5511037 -302.0592399 0.007807361893 0.6003767424 0.2324725691 0.02006996533 + 1723 63 1604.70183 -302.5569408 -302.0598006 0.007891115195 0.6221755331 0.264032255 0.02043092322 # s_vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1724 63 1604.70183 -300.8723028 -300.8419004 0.0004825781913 0.5919257853 1.051115235 0.0296832186 - 1725 63 1604.70183 -300.9174195 -300.9042829 0.0002085173075 0.1593923513 0.03525655982 0.007697598142 - 1726 63 1604.70183 -300.9174584 -300.9042834 0.0002091260776 0.1590664293 0.0375543632 0.007675024251 - 1727 63 1604.70183 -300.91774 -300.9043871 0.0002119517829 0.1545375006 0.02279477012 0.007877604761 - 1728 63 1604.70183 -300.9179292 -300.9044126 0.0002145491977 0.1520651145 0.02889282738 0.008071067773 - 1729 63 1604.70183 -300.9180703 -300.9044777 0.0002157551921 0.1512814453 0.01859520366 0.008064848509 - 1730 63 1604.70183 -300.9181228 -300.9044856 0.0002164629143 0.1513791847 0.02383622137 0.008105781338 - 1731 63 1604.70183 -300.8935481 -300.8798081 0.0002180965908 0.3648971846 0.4768100719 0.01266566334 - 1732 63 1604.70183 -300.8996649 -300.8874447 0.0001939705926 0.291559923 0.3262189728 0.0103201945 - 1733 63 1604.70183 -300.9038369 -300.8921993 0.0001847247233 0.2478079979 0.2272705484 0.007868779722 - 1734 63 1604.70183 -300.9081627 -300.8951476 0.0002065890786 0.2212520663 0.2720266612 0.01139340407 - 1735 63 1604.70183 -300.9114853 -300.8991251 0.0001961941758 0.1871945714 0.18899597 0.0100240347 - 1736 63 1604.70183 -300.9151102 -300.9020577 0.0002071824497 0.1803200202 0.1812047891 0.01059499196 - 1737 63 1604.70183 -300.9165774 -300.903866 0.0002017682364 0.1655762843 0.07416054433 0.008445981754 - 1738 63 1604.70183 -300.9168498 -300.9039829 0.000204236126 0.1682561035 0.07637585509 0.008034605928 - 1739 63 1604.70183 -300.7706132 -300.7360143 0.0005491885171 1.006392675 1.699764745 0.04253986361 - 1740 63 1604.70183 -300.878744 -300.9010154 0.0003535151324 0.264536738 0.09504134909 0.01165060002 - 1741 63 1604.70183 -300.8793601 -300.9012712 0.0003477957322 0.2656290365 0.119374214 0.01237512884 - 1742 63 1604.70183 -300.8811632 -300.9024223 0.0003374458563 0.2571773679 0.07390057041 0.01192729946 - 1743 63 1604.70183 -300.8823055 -300.9027788 0.000324974063 0.2565560106 0.08547472507 0.01212668665 - 1744 63 1604.70183 -300.8838457 -300.9033786 0.0003100451841 0.2528322338 0.06234713001 0.01165242801 - 1745 63 1604.70183 -300.884269 -300.9034138 0.0003038862471 0.2536978469 0.08066884258 0.0118296585 - 1746 63 1604.70183 -300.8859871 -300.903892 0.0002842049994 0.2459807016 0.06653314188 0.01179894942 - 1747 63 1604.70183 -300.8891216 -300.9042326 0.0002398564181 0.2382240245 0.1065524981 0.0124316165 - 1748 63 1604.70183 -300.8903909 -300.9046115 0.0002257225494 0.2319634251 0.08556001491 0.01210339465 - 1749 63 1604.70183 -300.8938081 -300.9051837 0.0001805637043 0.2187786572 0.0656817627 0.0115357532 - 1750 63 1604.70183 -300.8258265 -300.8329203 0.0001126002143 0.5746067755 0.7696926803 0.02060419684 - 1751 63 1604.70183 -300.8989104 -300.9039288 7.965847259e-05 0.2210109177 0.1959501679 0.0130408481 - 1752 63 1604.70183 -300.8956277 -300.9051255 0.0001507587461 0.2152203582 0.0951464456 0.01193484481 - 1753 63 1604.70183 -300.8974049 -300.9054262 0.0001273223804 0.2104510465 0.06599897376 0.01112936615 - 1754 63 1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 - 1755 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 - 1756 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 - 1757 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 - 1758 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 - 1759 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 - 1760 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 - 1761 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 - 1762 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 - 1763 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 - 1764 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 - 1765 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 - 1766 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 - 1767 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 - 1768 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 - 1769 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 - 1770 63 1604.70183 -300.7706132 -300.7360143 0.0005491885171 1.006392675 1.699764745 0.04253986361 - 1771 63 1604.70183 -300.878744 -300.9010154 0.0003535151324 0.264536738 0.09504134909 0.01165060002 - 1772 63 1604.70183 -300.8793601 -300.9012712 0.0003477957322 0.2656290365 0.119374214 0.01237512884 - 1773 63 1604.70183 -300.8811632 -300.9024223 0.0003374458563 0.2571773679 0.07390057041 0.01192729946 - 1774 63 1604.70183 -300.8823055 -300.9027788 0.000324974063 0.2565560106 0.08547472507 0.01212668665 - 1775 63 1604.70183 -300.8838457 -300.9033786 0.0003100451841 0.2528322338 0.06234713001 0.01165242801 - 1776 63 1604.70183 -300.884269 -300.9034138 0.0003038862471 0.2536978469 0.08066884258 0.0118296585 - 1777 63 1604.70183 -300.8859871 -300.903892 0.0002842049994 0.2459807016 0.06653314188 0.01179894942 - 1778 63 1604.70183 -300.8891216 -300.9042326 0.0002398564181 0.2382240245 0.1065524981 0.0124316165 - 1779 63 1604.70183 -300.8903909 -300.9046115 0.0002257225494 0.2319634251 0.08556001491 0.01210339465 - 1780 63 1604.70183 -300.8938081 -300.9051837 0.0001805637043 0.2187786572 0.0656817627 0.0115357532 - 1781 63 1604.70183 -300.8258265 -300.8329203 0.0001126002143 0.5746067755 0.7696926803 0.02060419684 - 1782 63 1604.70183 -300.8989104 -300.9039288 7.965847259e-05 0.2210109177 0.1959501679 0.0130408481 - 1783 63 1604.70183 -300.8956277 -300.9051255 0.0001507587461 0.2152203582 0.0951464456 0.01193484481 - 1784 63 1604.70183 -300.8974049 -300.9054262 0.0001273223804 0.2104510465 0.06599897376 0.01112936615 - 1785 63 1604.70183 -300.8998226 -300.9053614 8.79169977e-05 0.2107389264 0.08283985757 0.01066639888 - 1786 63 1604.70183 -300.901586 -300.9055698 6.32355653e-05 0.2068265554 0.06327067003 0.01024516173 - 1787 63 1604.70183 -300.9033869 -300.9054704 3.307153837e-05 0.2083543985 0.09085590033 0.0103282774 - 1788 63 1604.70183 -300.9052589 -300.9057429 7.683455236e-06 0.1996767316 0.06941819226 0.009966630669 - 1789 63 1604.70183 -300.9078466 -300.9057308 3.358293538e-05 0.1929693998 0.08288516362 0.009759576475 - 1790 63 1604.70183 -300.9115033 -300.9040208 0.0001187708396 0.2069672182 0.1928511178 0.01048618996 - 1791 63 1604.70183 -300.9099391 -300.9051512 7.599789573e-05 0.1956781306 0.1334998331 0.009992589688 - 1792 63 1604.70183 -300.838416 -300.8505367 0.0001923920832 0.5036500675 0.6213955083 0.01817037114 - 1793 63 1604.70183 -300.9109002 -300.9051298 9.159308001e-05 0.1915569498 0.1256294185 0.009652000099 - 1794 63 1604.70183 -300.9134193 -300.9048357 0.0001362469288 0.1818413834 0.1107049978 0.008689508092 - 1795 63 1604.70183 -300.8517057 -300.8676537 0.0002531437716 0.4012320425 0.4282552364 0.01481697094 - 1796 63 1604.70183 -300.8627863 -300.8785697 0.0002505306156 0.3594443773 0.4623712699 0.01882971398 - 1797 63 1604.70183 -300.8708036 -300.8902517 0.0003087006866 0.2887628891 0.2758713346 0.015348335 - 1798 63 1604.70183 -300.8741648 -300.8946842 0.0003257047774 0.2854347619 0.2591136678 0.01544811934 - 1799 63 1604.70183 -300.8764676 -300.8986431 0.0003519920442 0.2699071332 0.1411599181 0.01224442487 - 1800 63 1604.70183 -300.8768874 -300.8991785 0.0003538265357 0.2774033302 0.1663823221 0.01208118548 + 1724 63 1604.70183 -300.8841762 -300.8419004 0.0006710453798 0.6284235827 1.051115235 0.03060576848 + 1725 63 1604.70183 -300.9193898 -300.9042829 0.0002397924092 0.2583933078 0.03525655982 0.01299729551 + 1726 63 1604.70183 -300.9194517 -300.9042834 0.0002407658879 0.2581963641 0.0375543632 0.01296953269 + 1727 63 1604.70183 -300.9197621 -300.9043871 0.0002440478229 0.2567777751 0.02279477012 0.01313096597 + 1728 63 1604.70183 -300.9199744 -300.9044126 0.0002470117305 0.2563509587 0.02889282738 0.01327773675 + 1729 63 1604.70183 -300.9201865 -300.9044777 0.0002493459214 0.2556389439 0.01859520366 0.01338601817 + 1730 63 1604.70183 -300.920273 -300.9044856 0.000250593198 0.2555551137 0.02383622137 0.01346126653 + 1731 63 1604.70183 -300.9057145 -300.8798081 0.0004112128401 0.36390673 0.4768100719 0.01722830946 + 1732 63 1604.70183 -300.9113674 -300.8874447 0.0003797251168 0.2864928863 0.3262189728 0.01565893517 + 1733 63 1604.70183 -300.913965 -300.8921993 0.0003454882923 0.243930072 0.2272705484 0.01406673723 + 1734 63 1604.70183 -300.915996 -300.8951476 0.0003309266263 0.2256921527 0.2720266612 0.01616298459 + 1735 63 1604.70183 -300.9168389 -300.8991251 0.0002811722632 0.2191219537 0.18899597 0.01461918947 + 1736 63 1604.70183 -300.9171511 -300.9020577 0.0002395775483 0.2571516059 0.1812047891 0.01401617794 + 1737 63 1604.70183 -300.9183275 -300.903866 0.0002295487258 0.2581734187 0.07416054433 0.01298516442 + 1738 63 1604.70183 -300.918608 -300.9039829 0.0002321439865 0.2636564226 0.07637585509 0.01316584667 + 1739 63 1604.70183 -300.7617275 -300.7360143 0.0004081453398 1.088700227 1.699764745 0.04991893558 + 1740 63 1604.70183 -300.8774935 -300.9010154 0.0003733643245 0.3607114167 0.09504134909 0.0175512115 + 1741 63 1604.70183 -300.8786107 -300.9012712 0.0003596898428 0.35895338 0.119374214 0.01804311121 + 1742 63 1604.70183 -300.8809702 -300.9024223 0.0003405096361 0.3485521663 0.07390057041 0.01757600284 + 1743 63 1604.70183 -300.8826139 -300.9027788 0.0003200787354 0.3445301737 0.08547472507 0.01763985169 + 1744 63 1604.70183 -300.8843534 -300.9033786 0.0003019866778 0.3406295906 0.06234713001 0.01750979243 + 1745 63 1604.70183 -300.8848416 -300.9034138 0.0002947969667 0.3409306822 0.08066884258 0.01765743441 + 1746 63 1604.70183 -300.8866881 -300.903892 0.0002730781818 0.3352335512 0.06653314188 0.01747203107 + 1747 63 1604.70183 -300.8900519 -300.9042326 0.0002250897366 0.3295322528 0.1065524981 0.01776455244 + 1748 63 1604.70183 -300.8914425 -300.9046115 0.0002090313739 0.3233948655 0.08556001491 0.01755127026 + 1749 63 1604.70183 -300.8951595 -300.9051837 0.0001591133399 0.3092128253 0.0656817627 0.01711817284 + 1750 63 1604.70183 -300.8187428 -300.8329203 0.0002250386172 0.6686502903 0.7696926803 0.02893269853 + 1751 63 1604.70183 -300.9006619 -300.9039288 5.185672745e-05 0.3015432696 0.1959501679 0.01784173528 + 1752 63 1604.70183 -300.8971237 -300.9051255 0.0001270121064 0.303809588 0.0951464456 0.01720386272 + 1753 63 1604.70183 -300.8988926 -300.9054262 0.0001037068447 0.2993990047 0.06599897376 0.0164557093 + 1754 63 1604.70183 -300.9012472 -300.9053614 6.530530038e-05 0.2989043437 0.08283985757 0.01600689532 + 1755 63 1604.70183 -300.9028793 -300.9055698 4.270649414e-05 0.2962078677 0.06327067003 0.01571277994 + 1756 63 1604.70183 -300.9045315 -300.9054704 1.490341623e-05 0.2973136787 0.09085590033 0.01575197133 + 1757 63 1604.70183 -300.9063509 -300.9057429 9.649505339e-06 0.2884697106 0.06941819226 0.01541959587 + 1758 63 1604.70183 -300.9088679 -300.9057308 4.979484655e-05 0.2792901158 0.08288516362 0.01507821061 + 1759 63 1604.70183 -300.9124455 -300.9040208 0.0001337255897 0.2811941166 0.1928511178 0.01489305758 + 1760 63 1604.70183 -300.9109095 -300.9051512 9.140157697e-05 0.2768393762 0.1334998331 0.01491896934 + 1761 63 1604.70183 -300.8321169 -300.8505367 0.0002923770173 0.5785218336 0.6213955083 0.02714631748 + 1762 63 1604.70183 -300.9118402 -300.9051298 0.0001065143525 0.2734345566 0.1256294185 0.01462922205 + 1763 63 1604.70183 -300.9142913 -300.9048357 0.0001500889137 0.2662055405 0.1107049978 0.0140471456 + 1764 63 1604.70183 -300.8440127 -300.8676537 0.0003752540021 0.5188296138 0.4282552364 0.02256069977 + 1765 63 1604.70183 -300.8532979 -300.8785697 0.0004011402898 0.5278871227 0.4623712699 0.0227838742 + 1766 63 1604.70183 -300.863168 -300.8902517 0.0004299000778 0.4598577172 0.2758713346 0.01977563895 + 1767 63 1604.70183 -300.8685231 -300.8946842 0.0004152557315 0.4364253572 0.2591136678 0.01977263307 + 1768 63 1604.70183 -300.8732153 -300.8986431 0.0004036150994 0.3865565469 0.1411599181 0.01802091784 + 1769 63 1604.70183 -300.8747138 -300.8991785 0.0003883282527 0.3761178388 0.1663823221 0.01804171093 + 1770 63 1604.70183 -300.7617275 -300.7360143 0.0004081453398 1.088700227 1.699764745 0.04991893558 + 1771 63 1604.70183 -300.8774935 -300.9010154 0.0003733643245 0.3607114167 0.09504134909 0.0175512115 + 1772 63 1604.70183 -300.8786107 -300.9012712 0.0003596898428 0.35895338 0.119374214 0.01804311121 + 1773 63 1604.70183 -300.8809702 -300.9024223 0.0003405096361 0.3485521663 0.07390057041 0.01757600284 + 1774 63 1604.70183 -300.8826139 -300.9027788 0.0003200787354 0.3445301737 0.08547472507 0.01763985169 + 1775 63 1604.70183 -300.8843534 -300.9033786 0.0003019866778 0.3406295906 0.06234713001 0.01750979243 + 1776 63 1604.70183 -300.8848416 -300.9034138 0.0002947969667 0.3409306822 0.08066884258 0.01765743441 + 1777 63 1604.70183 -300.8866881 -300.903892 0.0002730781818 0.3352335512 0.06653314188 0.01747203107 + 1778 63 1604.70183 -300.8900519 -300.9042326 0.0002250897366 0.3295322528 0.1065524981 0.01776455244 + 1779 63 1604.70183 -300.8914425 -300.9046115 0.0002090313739 0.3233948655 0.08556001491 0.01755127026 + 1780 63 1604.70183 -300.8951595 -300.9051837 0.0001591133399 0.3092128253 0.0656817627 0.01711817284 + 1781 63 1604.70183 -300.8187428 -300.8329203 0.0002250386172 0.6686502903 0.7696926803 0.02893269853 + 1782 63 1604.70183 -300.9006619 -300.9039288 5.185672745e-05 0.3015432696 0.1959501679 0.01784173528 + 1783 63 1604.70183 -300.8971237 -300.9051255 0.0001270121064 0.303809588 0.0951464456 0.01720386272 + 1784 63 1604.70183 -300.8988926 -300.9054262 0.0001037068447 0.2993990047 0.06599897376 0.0164557093 + 1785 63 1604.70183 -300.9012472 -300.9053614 6.530530038e-05 0.2989043437 0.08283985757 0.01600689532 + 1786 63 1604.70183 -300.9028793 -300.9055698 4.270649414e-05 0.2962078677 0.06327067003 0.01571277994 + 1787 63 1604.70183 -300.9045315 -300.9054704 1.490341623e-05 0.2973136787 0.09085590033 0.01575197133 + 1788 63 1604.70183 -300.9063509 -300.9057429 9.649505339e-06 0.2884697106 0.06941819226 0.01541959587 + 1789 63 1604.70183 -300.9088679 -300.9057308 4.979484655e-05 0.2792901158 0.08288516362 0.01507821061 + 1790 63 1604.70183 -300.9124455 -300.9040208 0.0001337255897 0.2811941166 0.1928511178 0.01489305758 + 1791 63 1604.70183 -300.9109095 -300.9051512 9.140157697e-05 0.2768393762 0.1334998331 0.01491896934 + 1792 63 1604.70183 -300.8321169 -300.8505367 0.0002923770173 0.5785218336 0.6213955083 0.02714631748 + 1793 63 1604.70183 -300.9118402 -300.9051298 0.0001065143525 0.2734345566 0.1256294185 0.01462922205 + 1794 63 1604.70183 -300.9142913 -300.9048357 0.0001500889137 0.2662055405 0.1107049978 0.0140471456 + 1795 63 1604.70183 -300.8440127 -300.8676537 0.0003752540021 0.5188296138 0.4282552364 0.02256069977 + 1796 63 1604.70183 -300.8532979 -300.8785697 0.0004011402898 0.5278871227 0.4623712699 0.0227838742 + 1797 63 1604.70183 -300.863168 -300.8902517 0.0004299000778 0.4598577172 0.2758713346 0.01977563895 + 1798 63 1604.70183 -300.8685231 -300.8946842 0.0004152557315 0.4364253572 0.2591136678 0.01977263307 + 1799 63 1604.70183 -300.8732153 -300.8986431 0.0004036150994 0.3865565469 0.1411599181 0.01802091784 + 1800 63 1604.70183 -300.8747138 -300.8991785 0.0003883282527 0.3761178388 0.1663823221 0.01804171093 # s_vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1801 62 1604.70183 -294.9385683 -294.8464567 0.001485670141 1.070426487 1.936865193 0.05832736336 - 1802 62 1604.70183 -295.0705782 -295.0536882 0.0002724198054 0.3624041614 0.08041896133 0.01963926036 - 1803 62 1604.70183 -295.0704293 -295.0537321 0.0002693099321 0.3620463001 0.07305595364 0.01964684254 - 1804 62 1604.70183 -295.0716759 -295.0540018 0.0002850655322 0.3582152084 0.04177577511 0.01975957494 - 1805 62 1604.70183 -295.0721706 -295.0539914 0.0002932129582 0.3575191311 0.04851777377 0.0198828349 - 1806 62 1604.70183 -295.0730857 -295.0539856 0.0003080664453 0.3525004676 0.02910152903 0.02030540824 - 1807 62 1604.70183 -295.0733378 -295.053941 0.0003128511795 0.3514460169 0.03746575669 0.02046967407 - 1808 62 1604.70183 -295.0738899 -295.053892 0.0003225470666 0.3521410904 0.0277012169 0.02039113108 - 1809 62 1604.70183 -295.0742257 -295.0538036 0.0003293891195 0.3528522531 0.03202675709 0.0203202678 - 1810 62 1604.70183 -295.0742842 -295.0537477 0.0003312333821 0.3585752922 0.02262651179 0.02016194721 - 1811 62 1604.70183 -295.0742797 -295.0537638 0.0003309004845 0.3578913432 0.01969124237 0.0201639346 - 1812 62 1604.70183 -295.0039716 -294.970757 0.0005357204805 0.588483367 0.805841392 0.02738146314 - 1813 62 1604.70183 -295.0168707 -294.9904052 0.0004268640653 0.4884776218 0.5736876726 0.02074884478 - 1814 62 1604.70183 -295.0277991 -295.005392 0.0003614046279 0.4135424974 0.4288010958 0.02026721394 - 1815 62 1604.70183 -295.0424207 -295.0199643 0.0003622001151 0.3512778184 0.4788589248 0.02591946034 - 1816 62 1604.70183 -295.0500146 -295.0334233 0.0002676017096 0.3197418822 0.3523211178 0.02273450206 - 1817 62 1604.70183 -295.0594535 -295.0457463 0.0002210826094 0.3810912578 0.364632667 0.02147135949 - 1818 62 1604.70183 -295.0666031 -295.0529039 0.0002209545043 0.3619881179 0.1424499642 0.02036414153 - 1819 62 1604.70183 -295.0678908 -295.0528367 0.000242806795 0.371273357 0.1613427988 0.02102055327 - 1820 62 1604.70183 -295.6995041 -295.7667974 0.001085376687 0.7718776505 1.241933429 0.05454121159 - 1821 62 1604.70183 -295.733087 -295.8428527 0.001770415429 0.4798311746 0.06042308731 0.02671878367 - 1822 62 1604.70183 -295.7329801 -295.8430049 0.001774594039 0.4878913252 0.06690064222 0.02662084527 - 1823 62 1604.70183 -295.7333145 -295.8432599 0.001773313175 0.4779135277 0.03776811079 0.02623670892 - 1824 62 1604.70183 -295.7333306 -295.8432638 0.001773114885 0.4771541964 0.04101536582 0.02619082297 - 1825 62 1604.70183 -295.7331776 -295.8433898 0.001777616595 0.4780591163 0.02632908316 0.02634369778 - 1826 62 1604.70183 -295.732997 -295.8434206 0.001781026452 0.4795050998 0.03543869754 0.02648807263 - 1827 62 1604.70183 -295.7325301 -295.8435125 0.00179003847 0.4810159225 0.02411023484 0.02637407109 - 1828 62 1604.70183 -295.7322751 -295.8435306 0.001794443786 0.4820591695 0.03077112026 0.02632112555 - 1829 62 1604.70183 -295.7318992 -295.8436004 0.001801632153 0.4806814579 0.01562662785 0.02645908945 - 1830 62 1604.70183 -295.7317727 -295.8436057 0.001803756998 0.4803517715 0.01708384052 0.02653112154 - 1831 62 1604.70183 -295.7198453 -295.8167845 0.001563536512 0.5702782055 0.4894330363 0.03355708777 - 1832 62 1604.70183 -295.7214065 -295.8230259 0.001639021218 0.5587419052 0.3758007258 0.02850077613 - 1833 62 1604.70183 -295.7256184 -295.8292232 0.001671044153 0.5228417758 0.2702858705 0.02738668964 - 1834 62 1604.70183 -295.7300066 -295.83394 0.001676344112 0.4899442968 0.3148796555 0.03022012438 - 1835 62 1604.70183 -295.7310707 -295.8386637 0.001735371325 0.4943681628 0.1730625895 0.02770489643 - 1836 62 1604.70183 -295.7302203 -295.8399442 0.001769741077 0.5200616762 0.1749793019 0.02582518841 - 1837 62 1604.70183 -295.7320332 -295.8416248 0.00176760572 0.4887794742 0.1010047833 0.02626277216 - 1838 62 1604.70183 -295.7328397 -295.8420227 0.001761016484 0.4720341106 0.1152879517 0.02696498176 - 1839 62 1604.70183 -294.9503176 -294.8382597 0.00180738598 1.162778457 2.058118771 0.06100981888 - 1840 62 1604.70183 -295.1100337 -295.0875434 0.0003627463297 0.4212661204 0.1272566374 0.02319987604 - 1841 62 1604.70183 -295.110917 -295.0877404 0.0003738154065 0.427766498 0.1535920653 0.02344718653 - 1842 62 1604.70183 -295.1137645 -295.0897485 0.000387354187 0.4089831454 0.0919085924 0.02334214118 - 1843 62 1604.70183 -295.1150225 -295.0902028 0.0004003180639 0.4047008548 0.1148826245 0.02340651135 - 1844 62 1604.70183 -295.1161077 -295.0912372 0.0004011369028 0.403464847 0.07476920569 0.02383037368 - 1845 62 1604.70183 -295.1161169 -295.091241 0.0004012234927 0.4034944091 0.07566021039 0.02384093953 - 1846 62 1604.70183 -295.1160879 -295.0919271 0.0003896901333 0.4061485448 0.05720549079 0.02345929956 - 1847 62 1604.70183 -295.1157846 -295.0923212 0.0003784422998 0.4124588093 0.08758261141 0.02320442386 - 1848 62 1604.70183 -295.1158543 -295.0928299 0.0003713621018 0.4122995555 0.05949483075 0.02320208454 - 1849 62 1604.70183 -295.1157515 -295.0932507 0.0003629162114 0.414448951 0.05423584132 0.0233362537 - 1850 62 1604.70183 -295.0249841 -294.981282 0.0007048723698 0.6928444803 0.9234967041 0.03133917843 - 1851 62 1604.70183 -295.1161256 -295.0935197 0.0003646116394 0.4122516273 0.03621646964 0.02343793875 - 1852 62 1604.70183 -295.1165406 -295.0937106 0.0003682258473 0.4103645234 0.04645181891 0.02366340269 - 1853 62 1604.70183 -295.1171254 -295.0938805 0.0003749170932 0.4058873933 0.03076074258 0.0235992141 - 1854 62 1604.70183 -295.1173472 -295.093914 0.0003779545489 0.4042779745 0.03399974318 0.02360602196 - 1855 62 1604.70183 -295.1174937 -295.0939969 0.0003789807092 0.4055330752 0.02214248645 0.02365115914 - 1856 62 1604.70183 -295.117599 -295.0940078 0.0003805029258 0.4071696485 0.03072664822 0.02374413115 - 1857 62 1604.70183 -295.1177133 -295.0940237 0.0003820896372 0.40777421 0.01965117363 0.02365736507 - 1858 62 1604.70183 -295.1177533 -295.0940064 0.0003830144895 0.4082616683 0.02250610148 0.0235808823 - 1859 62 1604.70183 -295.0413596 -295.0077715 0.0005417429196 0.5960706055 0.6723254144 0.02492811137 - 1860 62 1604.70183 -295.0567579 -295.0284846 0.0004560221107 0.5102767664 0.4990357282 0.02217867935 - 1861 62 1604.70183 -295.0748176 -295.0474413 0.0004415536376 0.4750931764 0.5617965412 0.02618008829 - 1862 62 1604.70183 -295.0872166 -295.0650615 0.0003573400344 0.4273416109 0.3763318358 0.02277362311 - 1863 62 1604.70183 -295.095891 -295.0746943 0.0003418821263 0.4733790243 0.4005004763 0.02318018701 - 1864 62 1604.70183 -295.1043742 -295.083709 0.0003333100309 0.4199726465 0.1971474907 0.02299193042 - 1865 62 1604.70183 -295.1061287 -295.0842832 0.0003523481036 0.4302909458 0.2301211223 0.02360391922 + 1801 62 1604.70183 -294.967269 -294.8464567 0.001948585542 1.218594517 1.936865193 0.07018029793 + 1802 62 1604.70183 -295.0806436 -295.0536882 0.0004347645129 0.4790963373 0.08041896133 0.02586782233 + 1803 62 1604.70183 -295.0802926 -295.0537321 0.0004283959526 0.4769041746 0.07305595364 0.0258122895 + 1804 62 1604.70183 -295.0822803 -295.0540018 0.0004561052536 0.4827606062 0.04177577511 0.02617160781 + 1805 62 1604.70183 -295.0831152 -295.0539914 0.000469739054 0.4862781165 0.04851777377 0.02636293026 + 1806 62 1604.70183 -295.0847253 -295.0539856 0.0004958013462 0.4859136314 0.02910152903 0.02721655326 + 1807 62 1604.70183 -295.0851906 -295.053941 0.0005040246194 0.4862233145 0.03746575669 0.02747318556 + 1808 62 1604.70183 -295.086573 -295.053892 0.000527113189 0.4912871924 0.0277012169 0.02755718343 + 1809 62 1604.70183 -295.0874571 -295.0538036 0.0005427990155 0.4947365012 0.03202675709 0.02757966265 + 1810 62 1604.70183 -295.088283 -295.0537477 0.0005570205494 0.4985004953 0.02262651179 0.02774139402 + 1811 62 1604.70183 -295.0881959 -295.0537638 0.0005553555804 0.4980341751 0.01969124237 0.02772475653 + 1812 62 1604.70183 -295.029949 -294.970757 0.0009547111204 0.7396593226 0.805841392 0.04335307548 + 1813 62 1604.70183 -295.0386647 -294.9904052 0.0007783788295 0.6635536744 0.5736876726 0.03643231585 + 1814 62 1604.70183 -295.0444806 -295.005392 0.0006304616882 0.5736119942 0.4288010958 0.03344168028 + 1815 62 1604.70183 -295.0497502 -295.0199643 0.0004804185195 0.4468914738 0.4788589248 0.03319479855 + 1816 62 1604.70183 -295.051136 -295.0334233 0.0002856900303 0.4129207423 0.3523211178 0.02798731759 + 1817 62 1604.70183 -295.0579837 -295.0457463 0.0001973759741 0.4728624277 0.364632667 0.02226013541 + 1818 62 1604.70183 -295.0715446 -295.0529039 0.0003006558012 0.4519891411 0.1424499642 0.02461646586 + 1819 62 1604.70183 -295.0754716 -295.0528367 0.0003650790921 0.4598050135 0.1613427988 0.02601902778 + 1820 62 1604.70183 -295.6437398 -295.7667974 0.001984800094 1.10195924 1.241933429 0.07065151044 + 1821 62 1604.70183 -295.6584303 -295.8428527 0.002974554285 0.9059331848 0.06042308731 0.05397685964 + 1822 62 1604.70183 -295.6569524 -295.8430049 0.003000846568 0.9094526182 0.06690064222 0.05432289368 + 1823 62 1604.70183 -295.6564402 -295.8432599 0.003013219838 0.9086009059 0.03776811079 0.0541820023 + 1824 62 1604.70183 -295.6563652 -295.8432638 0.00301449326 0.9086703241 0.04101536582 0.054160884 + 1825 62 1604.70183 -295.6562995 -295.8433898 0.003017586444 0.9083231051 0.02632908316 0.05437986763 + 1826 62 1604.70183 -295.6561762 -295.8434206 0.003020072199 0.9084150115 0.03543869754 0.05456229908 + 1827 62 1604.70183 -295.6557949 -295.8435125 0.00302770382 0.9083325981 0.02411023484 0.05431542842 + 1828 62 1604.70183 -295.6555932 -295.8435306 0.003031248379 0.9083652396 0.03077112026 0.05419382015 + 1829 62 1604.70183 -295.6551991 -295.8436004 0.003038730433 0.9077359835 0.01562662785 0.05419804785 + 1830 62 1604.70183 -295.6550667 -295.8436057 0.003040951876 0.9075963678 0.01708384052 0.05421298074 + 1831 62 1604.70183 -295.664811 -295.8167845 0.002451186226 0.9539576067 0.4894330363 0.05676022294 + 1832 62 1604.70183 -295.6653241 -295.8230259 0.002543576532 0.961967493 0.3758007258 0.05332260146 + 1833 62 1604.70183 -295.6695876 -295.8292232 0.002574766946 0.9252537287 0.2702858705 0.05397176603 + 1834 62 1604.70183 -295.6742874 -295.83394 0.002575040718 0.8769868905 0.3148796555 0.05736984617 + 1835 62 1604.70183 -295.6707987 -295.8386637 0.002707500361 0.8783058634 0.1730625895 0.05600168592 + 1836 62 1604.70183 -295.6665405 -295.8399442 0.002796833804 0.8904312834 0.1749793019 0.05515443315 + 1837 62 1604.70183 -295.6633025 -295.8416248 0.002876164849 0.8956085028 0.1010047833 0.05420892945 + 1838 62 1604.70183 -295.6604951 -295.8420227 0.002927864638 0.9024768604 0.1152879517 0.05365638628 + 1839 62 1604.70183 -295.0461536 -294.8382597 0.003353127228 1.37600388 2.058118771 0.0722426867 + 1840 62 1604.70183 -295.1913869 -295.0875434 0.001674894759 0.5384228473 0.1272566374 0.02884678466 + 1841 62 1604.70183 -295.1933445 -295.0877404 0.001703291783 0.5410308342 0.1535920653 0.02886179522 + 1842 62 1604.70183 -295.1981934 -295.0897485 0.001749111136 0.5321531785 0.0919085924 0.02901535344 + 1843 62 1604.70183 -295.2007849 -295.0902028 0.001783582116 0.532304256 0.1148826245 0.02919725649 + 1844 62 1604.70183 -295.2038812 -295.0912372 0.001816838525 0.5270761059 0.07476920569 0.03063718524 + 1845 62 1604.70183 -295.2039131 -295.091241 0.001817292116 0.527025963 0.07566021039 0.03064604276 + 1846 62 1604.70183 -295.204813 -295.0919271 0.001820740937 0.5297851229 0.05720549079 0.03055329227 + 1847 62 1604.70183 -295.2056484 -295.0923212 0.001827857396 0.5355032484 0.08758261141 0.03054308123 + 1848 62 1604.70183 -295.2059688 -295.0928299 0.001824821084 0.5401128075 0.05949483075 0.03048975772 + 1849 62 1604.70183 -295.206207 -295.0932507 0.001821876287 0.5493670609 0.05423584132 0.03047803281 + 1850 62 1604.70183 -295.1209654 -294.981282 0.002252958946 0.8898122487 0.9234967041 0.04631784606 + 1851 62 1604.70183 -295.206517 -295.0935197 0.001822537848 0.5460892841 0.03621646964 0.03069408221 + 1852 62 1604.70183 -295.2068227 -295.0937106 0.001824389222 0.542734279 0.04645181891 0.03110991335 + 1853 62 1604.70183 -295.2068014 -295.0938805 0.001821305057 0.5422880565 0.03076074258 0.03089016668 + 1854 62 1604.70183 -295.2067649 -295.093914 0.001820176712 0.542349488 0.03399974318 0.0308065035 + 1855 62 1604.70183 -295.2065119 -295.0939969 0.001814759313 0.543187373 0.02214248645 0.03079271648 + 1856 62 1604.70183 -295.2062121 -295.0940078 0.001809746082 0.5444369555 0.03072664822 0.03075254079 + 1857 62 1604.70183 -295.2059957 -295.0940237 0.001805998915 0.5439567859 0.01965117363 0.03070015397 + 1858 62 1604.70183 -295.2058711 -295.0940064 0.001804268216 0.5438487704 0.02250610148 0.03064174839 + 1859 62 1604.70183 -295.1332539 -295.0077715 0.002023908989 0.8068517379 0.6723254144 0.04044205226 + 1860 62 1604.70183 -295.1436372 -295.0284846 0.001857301099 0.726806571 0.4990357282 0.03730447148 + 1861 62 1604.70183 -295.1525193 -295.0474413 0.001694807195 0.6685669915 0.5617965412 0.03668230527 + 1862 62 1604.70183 -295.160941 -295.0650615 0.00154644408 0.6192132424 0.3763318358 0.03169576028 + 1863 62 1604.70183 -295.1686478 -295.0746943 0.001515379458 0.6225193398 0.4005004763 0.02822363663 + 1864 62 1604.70183 -295.1809338 -295.083709 0.001568141897 0.5558481764 0.1971474907 0.02853811156 + 1865 62 1604.70183 -295.1849795 -295.0842832 0.001624134492 0.5478577009 0.2301211223 0.02973089184 # vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1866 215 5415.868678 -1036.544852 -1036.518623 0.0001219973795 0.222588612 0.1455333724 0.003905330285 - 1867 215 5415.868678 -1036.551561 -1036.524675 0.0001250494578 0.1540475389 0.04865629092 0.003778815192 - 1868 215 5415.868678 -1036.545869 -1036.519724 0.0001216026072 0.2075115841 0.1182395714 0.003787452361 - 1869 215 5415.868678 -1036.547752 -1036.521456 0.0001223082918 0.1836555683 0.1204748543 0.003866246078 - 1870 215 5415.868678 -1036.548353 -1036.521815 0.0001234325949 0.1802387097 0.1537923189 0.004112114172 - 1871 215 5415.868678 -1036.54901 -1036.522616 0.0001227627559 0.1728669009 0.1181713349 0.00382215829 - 1872 215 5415.868678 -1036.550286 -1036.523741 0.0001234651394 0.1709897471 0.09590202083 0.004009770198 - 1873 215 5415.868678 -1036.550694 -1036.524159 0.0001234197838 0.1658062308 0.06651800554 0.003693812837 - 1874 215 5415.868678 -1036.551129 -1036.524443 0.0001241213104 0.1639044675 0.06506700127 0.003672321081 - 1875 215 5415.868678 -1036.551394 -1036.524643 0.0001244259594 0.1574004086 0.03789590619 0.003558060565 + 1866 215 5415.868678 -1036.385721 -1036.518623 0.0006181454739 0.2431213524 0.1455333724 0.005585449743 + 1867 215 5415.868678 -1036.384954 -1036.524675 0.0006498644203 0.2141131974 0.04865629092 0.005298888018 + 1868 215 5415.868678 -1036.385739 -1036.519724 0.0006231862619 0.2350127249 0.1182395714 0.00558022234 + 1869 215 5415.868678 -1036.385501 -1036.521456 0.0006323449343 0.2251498173 0.1204748543 0.005807889219 + 1870 215 5415.868678 -1036.385252 -1036.521815 0.0006351761546 0.2258866846 0.1537923189 0.006003328822 + 1871 215 5415.868678 -1036.385021 -1036.522616 0.0006399752265 0.225564357 0.1181713349 0.00572996921 + 1872 215 5415.868678 -1036.384208 -1036.523741 0.0006489888967 0.2372052189 0.09590202083 0.005383629599 + 1873 215 5415.868678 -1036.384316 -1036.524159 0.0006504338837 0.2337800314 0.06651800554 0.005128097078 + 1874 215 5415.868678 -1036.384349 -1036.524443 0.0006516003837 0.2332401009 0.06506700127 0.00494223366 + 1875 215 5415.868678 -1036.3847 -1036.524643 0.0006508968539 0.2225426581 0.03789590619 0.005057773923 # vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1876 214 5415.868678 -1030.756602 -1030.827092 0.000329392429 0.3787503283 0.3690492999 0.01161147081 - 1877 214 5415.868678 -1030.757728 -1030.831236 0.0003434925475 0.3510788738 0.206246824 0.01115836417 - 1878 214 5415.868678 -1030.757389 -1030.832172 0.0003494544436 0.3483387265 0.1753841469 0.0115080525 - 1879 214 5415.868678 -1030.756441 -1030.833731 0.000361167419 0.3487464434 0.1305811393 0.01121590872 - 1880 214 5415.868678 -1030.752123 -1030.835231 0.000388352349 0.373918521 0.1712622619 0.01085578313 - 1881 214 5415.868678 -1030.753319 -1030.835309 0.0003831306624 0.3650058349 0.1384739781 0.01085079022 - 1882 214 5415.868678 -1030.751859 -1030.836422 0.0003951542511 0.3691588659 0.08661607918 0.0103828559 - 1883 214 5415.868678 -1031.318978 -1031.461821 0.0006674893808 0.7477258704 0.2826455022 0.01716047903 - 1884 214 5415.868678 -1031.324955 -1031.465067 0.0006547268399 0.6978459332 0.2065295166 0.01824016763 - 1885 214 5415.868678 -1031.333286 -1031.4678 0.0006285708685 0.6237946137 0.2160317144 0.02013225139 - 1886 214 5415.868678 -1031.333954 -1031.470432 0.0006377498343 0.6372421827 0.1228543654 0.01849922816 - 1887 214 5415.868678 -1031.333629 -1031.471654 0.0006449769186 0.6592371745 0.1258656337 0.01704078104 - 1888 214 5415.868678 -1031.335614 -1031.472689 0.0006405392488 0.6394463924 0.07554789307 0.0179063676 - 1889 214 5415.868678 -1031.337213 -1031.473011 0.0006345706346 0.6217508067 0.110225689 0.01895672233 - 1890 214 5415.868678 -1031.336859 -1031.4736 0.0006389777979 0.6303481137 0.07186162854 0.01847703125 - 1891 214 5415.868678 -1030.785806 -1030.838186 0.0002447633103 0.4569501242 0.4067819182 0.0123820735 - 1892 214 5415.868678 -1030.788573 -1030.843044 0.0002545381743 0.4221914487 0.2451309087 0.01194100274 - 1893 214 5415.868678 -1030.789643 -1030.844175 0.0002548240628 0.4119928889 0.2296418926 0.01281599085 - 1894 214 5415.868678 -1030.789796 -1030.846722 0.0002660104798 0.4096579126 0.1735900426 0.01227911728 + 1876 214 5415.868678 -1030.597359 -1030.827092 0.001073518254 0.6568175171 0.3690492999 0.01630672492 + 1877 214 5415.868678 -1030.594649 -1030.831236 0.001105546444 0.6357718995 0.206246824 0.01610450328 + 1878 214 5415.868678 -1030.590741 -1030.832172 0.001128184383 0.6329547095 0.1753841469 0.01617135952 + 1879 214 5415.868678 -1030.586624 -1030.833731 0.001154706519 0.6228470048 0.1305811393 0.01575729283 + 1880 214 5415.868678 -1030.5743 -1030.835231 0.001219300603 0.6058601727 0.1712622619 0.01462310304 + 1881 214 5415.868678 -1030.577138 -1030.835309 0.001206406606 0.6078505168 0.1384739781 0.01490859397 + 1882 214 5415.868678 -1030.57304 -1030.836422 0.001230754402 0.5944787883 0.08661607918 0.01427945197 + 1883 214 5415.868678 -1031.088369 -1031.461821 0.001745104162 1.034423891 0.2826455022 0.02606354909 + 1884 214 5415.868678 -1031.091074 -1031.465067 0.001747630392 0.999907242 0.2065295166 0.02710930528 + 1885 214 5415.868678 -1031.09438 -1031.4678 0.001744953637 0.9485396147 0.2160317144 0.02943955409 + 1886 214 5415.868678 -1031.088647 -1031.470432 0.001784042903 0.9757802746 0.1228543654 0.02787469069 + 1887 214 5415.868678 -1031.081787 -1031.471654 0.001821808118 1.009795661 0.1258656337 0.02641011556 + 1888 214 5415.868678 -1031.080595 -1031.472689 0.001832216613 0.9991597099 0.07554789307 0.02736561953 + 1889 214 5415.868678 -1031.078947 -1031.473011 0.001841420411 0.9907377343 0.110225689 0.0284576654 + 1890 214 5415.868678 -1031.075049 -1031.4736 0.001862388367 1.000964753 0.07186162854 0.02803219963 + 1891 214 5415.868678 -1030.690705 -1030.838186 0.0006891613824 0.7780721378 0.4067819182 0.0168982804 + 1892 214 5415.868678 -1030.69026 -1030.843044 0.0007139420335 0.7445862609 0.2451309087 0.01688676811 + 1893 214 5415.868678 -1030.6877 -1030.844175 0.0007311904853 0.7279823462 0.2296418926 0.01780383939 + 1894 214 5415.868678 -1030.684575 -1030.846722 0.0007576954633 0.7177751475 0.1735900426 0.01718472416 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod index 6e8407f4d4..c07fbc06c9 100644 --- a/examples/PACKAGES/pod/InP/InP_training_errors.pod +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -2,26 +2,26 @@ -------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- -Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000 -EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988 -Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527 -Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031 -aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748 -aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263 -aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490 -iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986 -iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972 -s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057 -s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977 -s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432 -s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989 -s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761 -s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467 -s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041 -s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398 -vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631 -vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840 +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 +Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 -------------------------------------------------------------------------------------------- -All files 1894 118214 0.000413 0.000614 0.011846 0.020437 +All files 1894 118214 0.001288 0.001855 0.018109 0.032648 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod new file mode 100644 index 0000000000..936925d6b7 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -0,0 +1,63 @@ +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 4166546fa1..936925d6b7 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,124 +1,63 @@ -POD_coefficients: 123 --3.458751 -143.517314 --91.271784 --21.429012 -2.598161 -1.030864 -1.223820 --121.482397 -392.117907 -543.953048 --816.616650 --578.399889 -22.163370 --43.385671 --67.217034 -138.186103 -93.209528 --2.637263 -3.772121 -2.911027 --18.110203 --9.463577 --1.510057 -0.340007 -4.003655 -0.310931 --0.153950 -0.030718 --0.035877 --0.106800 -0.019145 -0.071654 --11.414721 -71.041854 --12.721979 --290.927292 -682.437227 --714.053484 -118.446067 --0.226263 --6.276665 --1.109522 -13.899872 --34.851630 -30.942571 --6.503493 -0.097540 --0.129073 --0.940310 -0.470152 --2.447252 -1.473115 -0.325069 -0.319285 -0.009253 --1.136040 --0.163554 --0.100805 -0.156693 -0.641712 -1.768564 -0.313210 --151.538292 -83.512311 -20.267898 --2.719152 -0.126556 -0.399734 -59.540773 --163.812047 -309.808672 -407.033341 --154.465736 --16.567161 -15.092770 --42.626942 --41.549925 -25.919013 -3.778613 -0.438276 -0.770035 --0.316432 --2.478113 -0.706317 -0.306337 -0.000070 -0.024458 --0.469368 --0.000600 --0.024069 --0.032836 -0.020040 --0.033612 --12.034484 -35.342518 -24.023859 -492.717052 --329.723884 --343.939088 --138.877619 -1.371539 -3.556454 -0.531160 --25.622499 -12.115168 -11.612835 -4.687699 -0.173446 -0.742106 -0.198527 --1.299577 -0.087882 --0.017498 --0.376770 --0.068883 -0.002445 -0.142343 --0.000518 --0.046867 --0.075770 --0.123717 --0.518992 --0.384554 +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 83e482fceb..6924ac3e6c 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -11,7 +11,7 @@ rin 1.0 rcut 5.0 # use only for enviroment-adaptive potentials -number_of_environment_clusters 2 +number_of_environment_clusters 1 # principal_components of local descriptors number_of_principal_components 2 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 9d2f209c1f..b0a8243b11 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -754.1682516 -754.220443 0.0008154906292 7.919490785 8.398670477 0.08810178896 - 2 64 1191.016129 -753.7452225 -753.865255 0.001875507408 8.852132827 9.134430545 0.1067448574 - 3 64 1191.016129 -754.0260592 -754.0221 6.186227706e-05 8.490551138 9.017261102 0.08447948567 - 4 64 1191.016129 -754.2843686 -754.279613 7.430701858e-05 7.91771607 8.381725092 0.07854931923 - 5 64 1191.016129 -753.7095712 -753.777209 0.001056841022 9.172667767 9.478314477 0.09663340422 - 6 64 1191.016129 -754.0109108 -754.048643 0.0005895648737 8.020321096 8.465317938 0.08284023414 - 7 64 1191.016129 -754.3005839 -754.317603 0.0002659236712 7.721711454 8.127690491 0.07190121013 - 8 64 1191.016129 -753.998336 -753.969161 0.0004558598185 8.921319313 9.425464952 0.07820416531 - 9 64 1191.016129 -754.0850646 -754.141988 0.0008894286853 8.419196061 8.821346913 0.07891515228 + 1 64 1191.016129 -754.239768 -754.220443 0.0003019536715 7.114871757 8.398670477 0.1695557832 + 2 64 1191.016129 -753.7481488 -753.865255 0.001829784368 8.386710671 9.134430545 0.1759889315 + 3 64 1191.016129 -754.1045865 -754.0221 0.001288852097 7.745893493 9.017261102 0.1535051337 + 4 64 1191.016129 -754.3352492 -754.279613 0.0008693163237 7.141398358 8.381725092 0.1470272165 + 5 64 1191.016129 -753.7390488 -753.777209 0.0005962536982 8.559864212 9.478314477 0.1599737353 + 6 64 1191.016129 -754.1350606 -754.048643 0.001350275659 7.125973492 8.465317938 0.1492137965 + 7 64 1191.016129 -754.3192932 -754.317603 2.640994023e-05 7.146736476 8.127690491 0.1293428957 + 8 64 1191.016129 -754.0300838 -753.969161 0.0009519190691 8.306786503 9.425464952 0.144726961 + 9 64 1191.016129 -754.1789472 -754.141988 0.0005774880456 7.589147667 8.821346913 0.1562251608 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -630.8399816 -631.019667 0.003327508019 16.22983721 16.625876 0.1166841192 - 11 54 988.0479474 -631.4883273 -631.719595 0.004282735705 15.47601559 15.58666626 0.1278852166 - 12 54 988.0479474 -631.116453 -631.386255 0.004996333465 15.69725796 15.92378883 0.110159896 - 13 54 988.0479474 -632.3673226 -632.575826 0.003861174511 14.23453548 14.55977162 0.1023769321 - 14 54 988.0479474 -630.1154351 -630.450212 0.006199572532 16.94758688 16.96340726 0.1329301552 - 15 54 988.0479474 -631.4787272 -631.669379 0.003530589718 15.7441935 16.05757315 0.1185424897 - 16 54 988.0479474 -632.0889957 -632.431277 0.006338542749 14.7912999 14.69810718 0.11762314 - 17 54 988.0479474 -630.7359558 -630.960068 0.004150225827 15.93379899 15.99073148 0.1231460258 - 18 54 988.0479474 -623.4254021 -623.378198 0.0008741501167 24.46891061 24.67640432 0.178545932 + 10 54 988.0479474 -630.9511271 -631.019667 0.001269257072 16.45090046 16.625876 0.2011388903 + 11 54 988.0479474 -631.6415899 -631.719595 0.00144453882 15.52807832 15.58666626 0.2008905704 + 12 54 988.0479474 -631.1690717 -631.386255 0.004021913114 16.05429981 15.92378883 0.1885050869 + 13 54 988.0479474 -632.5637097 -632.575826 0.0002243754829 14.58341036 14.55977162 0.1840867908 + 14 54 988.0479474 -630.128723 -630.450212 0.005953500291 17.4135469 16.96340726 0.2004262579 + 15 54 988.0479474 -631.5496733 -631.669379 0.002216771672 15.93055416 16.05757315 0.1985387875 + 16 54 988.0479474 -632.2011582 -632.431277 0.004261460157 15.15844179 14.69810718 0.193025243 + 17 54 988.0479474 -630.8938576 -630.960068 0.001226119006 16.03733229 15.99073148 0.1838781855 + 18 54 988.0479474 -623.635469 -623.378198 0.004764277831 24.0443294 24.67640432 0.2554135698 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -556.0313767 -555.899463 0.002748202591 5.334490918 6.084617063 0.06286544063 - 20 48 889.0559462 -556.0166472 -555.922478 0.001961859026 5.527819703 6.297071211 0.0708870867 - 21 48 889.0559462 -555.9020504 -555.800269 0.00212044539 5.414809754 6.021098636 0.06270071892 - 22 48 889.0559462 -556.2733994 -556.196151 0.001609341215 4.489992695 5.127955094 0.06153241625 - 23 48 889.0559462 -555.6596151 -555.488929 0.003555960858 6.198596889 7.050223459 0.08173118183 - 24 48 889.0559462 -556.1062392 -556.027926 0.00163152465 5.099746665 5.611881174 0.05978904464 - 25 48 889.0559462 -556.0904298 -555.968399 0.002542307703 5.19960613 5.979217189 0.0701868467 - 26 48 889.0559462 -556.1021813 -556.047132 0.001146860621 4.946085311 5.544452585 0.06086253467 - 27 48 889.0559462 -555.8602469 -555.747848 0.00234164434 5.785466186 6.47892568 0.07657994242 + 19 48 889.0559462 -555.9736438 -555.899463 0.001545434108 5.381668461 6.084617063 0.07848426343 + 20 48 889.0559462 -555.9807201 -555.922478 0.001213376388 5.492407199 6.297071211 0.09272626513 + 21 48 889.0559462 -555.8362146 -555.800269 0.0007488667685 5.538971182 6.021098636 0.08165961852 + 22 48 889.0559462 -556.221859 -556.196151 0.0005355828547 4.650599881 5.127955094 0.06983880934 + 23 48 889.0559462 -555.5903634 -555.488929 0.002113216964 6.316246126 7.050223459 0.09863942093 + 24 48 889.0559462 -556.054531 -556.027926 0.0005542705749 5.144372144 5.611881174 0.07532849334 + 25 48 889.0559462 -556.042969 -555.968399 0.001553542708 5.256474014 5.979217189 0.09018814209 + 26 48 889.0559462 -556.0476229 -556.047132 1.02264757e-05 5.022262418 5.544452585 0.08281260893 + 27 48 889.0559462 -555.7888733 -555.747848 0.0008546946787 5.875149824 6.47892568 0.09188021396 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68935266 -23.689367 7.168878343e-06 0.0005791393721 0.0006222748589 1.138033336e-05 - 29 2 36.47727251 -23.69008875 -23.689888 0.0001003744201 0.0005692888887 0.0006166052222 1.209099821e-05 - 30 2 36.47184897 -23.69016231 -23.689996 8.315556576e-05 0.0008112528739 0.0008810425642 2.394960977e-05 - 31 2 36.62078348 -23.69160407 -23.690957 0.000323533345 9.040964751e-07 0 3.61961102e-07 - 32 2 36.71197042 -23.69140398 -23.690521 0.0004414901764 0.0005342435063 0.0005982273815 1.577939361e-05 - 33 2 36.77593928 -23.69138786 -23.69038 0.0005039275652 0.0005256100245 0.0005925723585 1.639144212e-05 - 34 2 36.36547558 -23.6891719 -23.689202 1.504977335e-05 0.0005854132108 0.0006279363025 1.105961928e-05 - 35 2 36.55974375 -23.69077024 -23.690482 0.0001441191505 0.000785315619 0.0008640138888 2.690934271e-05 - 36 2 36.46414346 -23.69006247 -23.689902 8.02333664e-05 0.0005704101966 0.0006152154094 1.128520382e-05 - 37 2 36.63368821 -23.69122878 -23.690563 0.0003328883811 0.0005455798024 0.0006038725031 1.380300235e-05 - 38 2 36.45345189 -23.69036073 -23.690207 7.686648819e-05 0.0009894531016 0.00107369735 3.439226062e-05 - 39 2 36.38484847 -23.68906335 -23.689285 0.0001108265837 0.0008276347239 0.000890013483 2.088438849e-05 - 40 2 36.43347895 -23.68988438 -23.689768 5.818840896e-05 0.0009995854025 0.001080249045 3.293612314e-05 - 41 2 36.50220719 -23.68988232 -23.68968 0.0001011615443 0.0007987715043 0.0008680034562 2.313480832e-05 - 42 2 36.50719109 -23.69053288 -23.690074 0.0002294400544 0.001251664877 0.001373818765 4.011697596e-05 - 43 2 36.28428565 -23.68794175 -23.688108 8.312420486e-05 0.0005986598004 0.0006336134468 9.281418142e-06 - 44 2 36.3642236 -23.68905824 -23.689241 9.137877745e-05 0.0008315296326 0.0008880101351 1.887559387e-05 - 45 2 36.40397469 -23.6896771 -23.68952 7.855223182e-05 0.0008258146364 0.0008860011287 2.017391988e-05 - 46 2 36.15958616 -23.68590073 -23.686278 0.0001886370327 0.0006180554093 0.0006406777661 6.371396288e-06 - 47 2 36.85012426 -23.69138986 -23.690097 0.0006464306412 0.0007342833303 0.0008410160522 3.561603494e-05 - 48 2 36.76983294 -23.69198259 -23.690811 0.0005857945291 0.0007464868323 0.0008500070588 3.511590557e-05 - 49 2 36.6630398 -23.69086423 -23.690266 0.0002991144941 0.0009288191325 0.001044322747 4.716382166e-05 - 50 2 36.55357619 -23.69114266 -23.690597 0.0002728285897 0.000947778398 0.001050833003 4.207140425e-05 - 51 2 36.65271066 -23.6915591 -23.690673 0.0004430516186 0.0005428776099 0.0006038907186 1.5218953e-05 - 52 2 36.56222224 -23.69102891 -23.690551 0.0002389561584 0.000774875739 0.0008590064028 2.807921491e-05 - 53 2 36.56679849 -23.69125002 -23.690693 0.0002785122603 0.0007753680903 0.0008590110593 2.815176061e-05 - 54 2 36.59811665 -23.69068638 -23.69021 0.0002381891663 0.0007872682781 0.0008730051546 2.881955833e-05 - 55 2 36.34900278 -23.68891574 -23.688943 1.362937502e-05 0.0008217831306 0.0008800306813 1.999409296e-05 - 56 2 36.74034826 -23.69102993 -23.690136 0.0004469651652 0.0005307627739 0.000593996633 1.539088404e-05 - 57 2 36.23610366 -23.68719357 -23.687444 0.0001252143692 0.0008622586338 0.000903059245 1.443948881e-05 - 58 2 36.42259639 -23.68989382 -23.689801 4.640869711e-05 0.0008087918589 0.0008740011442 2.189207715e-05 - 59 2 36.58194 -23.69097596 -23.690408 0.0002839823985 7.503746911e-07 0 2.799462454e-07 - 60 2 36.59950783 -23.69098576 -23.690362 0.0003118823536 0.0005510011177 0.0006067503605 1.416397447e-05 - 61 2 37.02589653 -23.69111966 -23.688881 0.001119329578 0.0006961173491 0.0008250054545 4.351784868e-05 - 62 2 36.71189602 -23.69134752 -23.690515 0.0004162589173 0.001315448514 0.001475779794 6.296219244e-05 - 63 2 36.78962367 -23.69180758 -23.690551 0.0006282890858 0.0005220927343 0.0005996599036 1.892223646e-05 - 64 2 36.42642467 -23.68934442 -23.689487 7.129175935e-05 0.0005765059038 0.0006194384554 1.094283074e-05 - 65 2 36.4423543 -23.69005198 -23.68986 9.598791646e-05 0.000820969408 0.0008860124153 2.187377734e-05 - 66 2 36.39164409 -23.68928219 -23.689288 2.904742527e-06 0.001307397774 0.001396479144 2.84876039e-05 - 67 2 36.83059874 -23.69184515 -23.690457 0.000694074458 0.0005166191319 0.0005939831647 1.910283849e-05 - 68 2 36.8936692 -23.69152139 -23.689792 0.0008646931008 0.0007132722872 0.0008340587509 4.148921608e-05 - 69 2 36.88495742 -23.69173908 -23.690006 0.0008665403088 0.000509225614 0.0005897694465 2.014031352e-05 - 70 2 36.7928657 -23.6917618 -23.690571 0.0005954020471 0.000522233072 0.0005939781141 1.784694395e-05 - 71 2 36.50844234 -23.69071409 -23.690213 0.0002505425174 0.00100006479 0.001084315452 3.439557116e-05 - 72 2 36.74419477 -23.69167054 -23.690617 0.0005267677139 0.000527967872 0.0006024682564 1.799094801e-05 - 73 2 36.49448266 -23.68984535 -23.689761 4.217684065e-05 0.0008081184665 0.0008790688255 2.433887648e-05 - 74 2 36.83933705 -23.6916744 -23.69027 0.000702200495 6.051709007e-07 0 1.805959656e-07 - 75 2 36.5709148 -23.69100516 -23.690599 0.0002030805029 0.0005539188049 0.0006137752031 1.42836673e-05 - 76 2 36.67683082 -23.69149029 -23.69061 0.000440147338 8.19405771e-07 0 3.344275146e-07 - 77 2 36.66115635 -23.69126428 -23.690603 0.0003306377446 0.0007644159139 0.0008590331775 3.182906898e-05 - 78 2 36.25583797 -23.68760523 -23.687908 0.0001513865646 0.0008610549997 0.0009010105438 1.375539981e-05 - 79 2 36.69315685 -23.69139673 -23.690688 0.0003543635076 0.0007539943095 0.0008470064935 3.150219089e-05 - 80 2 36.46769977 -23.6903207 -23.689988 0.000166349129 0.00057046285 0.0006194465272 1.26899955e-05 - 81 2 36.44434113 -23.68978845 -23.689613 8.772639065e-05 0.0008085000342 0.0008740732235 2.312629629e-05 - 82 2 36.57453003 -23.69129515 -23.690678 0.0003085738172 0.0005540403669 0.0006123757017 1.45763918e-05 - 83 2 36.54218785 -23.69059495 -23.69017 0.0002124774731 0.0007942599876 0.0008750051428 2.703366464e-05 - 84 2 36.26350252 -23.68768016 -23.687892 0.0001059218404 0.001061457684 0.001112070142 2.066296054e-05 - 85 2 36.49725495 -23.69047056 -23.690132 0.0001692803297 0.0007883161501 0.000868018433 2.691803767e-05 - 86 2 36.66468316 -23.6915479 -23.690843 0.0003524495313 0.000539317225 0.0006081134763 1.667404934e-05 - 87 2 36.69098146 -23.69138084 -23.690598 0.000391422181 0.001071567167 0.001217674833 3.643886126e-05 - 88 2 36.7498524 -23.69180651 -23.690656 0.0005752547833 0.000527789675 0.0006024765556 1.838025723e-05 - 89 2 36.72620595 -23.69122523 -23.690254 0.0004856160023 0.0009222234957 0.001043496047 4.953854452e-05 - 90 2 36.7046344 -23.6917684 -23.690694 0.0005371985736 0.0005348454927 0.0006010740387 1.632563006e-05 - 91 2 36.53215524 -23.69041038 -23.690097 0.0001566896488 0.000800819059 0.0008730234819 2.45509438e-05 - 92 2 36.28988463 -23.68821971 -23.688402 9.114491667e-05 0.0005973853662 0.000632180354 8.798849334e-06 - 93 2 36.330155 -23.68847499 -23.688669 9.700375974e-05 0.001027728106 0.001092474256 2.64442799e-05 - 94 2 36.65451876 -23.69119399 -23.690538 0.0003279952785 0.0007669956996 0.0008610145179 3.135704811e-05 - 95 2 36.46623662 -23.68991417 -23.689722 9.608645468e-05 0.0005705574359 0.0006251287867 1.358621926e-05 - 96 2 36.73431174 -23.69168283 -23.690581 0.0005509134731 6.323934582e-07 0 2.001035598e-07 - 97 2 36.34544239 -23.68858786 -23.688755 8.356963063e-05 0.0005883578628 0.0006251143895 9.471043776e-06 - 98 2 36.9736935 -23.69138149 -23.689312 0.001034745771 0.0007066329298 0.0008290597083 4.178668599e-05 - 99 2 36.24487417 -23.68726723 -23.687388 6.038705592e-05 0.001077440761 0.001120237475 1.747047954e-05 - 100 2 36.57555586 -23.6912365 -23.690664 0.0002862502209 0.0005537425337 0.0006109402589 1.351319675e-05 - 101 2 36.94151938 -23.69144967 -23.68941 0.001019837037 0.0005014347711 0.0005883553348 2.19408087e-05 - 102 2 36.45547212 -23.69016301 -23.690035 6.400448387e-05 0.0008123923223 0.0008810062429 2.292847926e-05 - 103 2 36.88496132 -23.69174097 -23.690015 0.000862985398 0.0007314433439 0.0008450195264 3.85750332e-05 - 104 2 36.76103389 -23.69196872 -23.690752 0.0006083582391 0.0005266702015 0.0005996415596 1.789867459e-05 - 105 2 36.45404349 -23.68980079 -23.689825 1.21041937e-05 0.0008098693325 0.0008800215906 2.356465165e-05 - 106 2 36.74654739 -23.69176252 -23.690562 0.000600262294 0.0007547288177 0.0008560011682 3.382741999e-05 - 107 2 36.74084732 -23.69164858 -23.690622 0.0005132916917 0.0007385047205 0.0008390017878 3.356835921e-05 - 108 2 36.33025646 -23.68859242 -23.688764 8.578967698e-05 0.0008410207787 0.0008910185183 1.741451416e-05 - 109 2 36.44122368 -23.69008798 -23.690011 3.848968077e-05 0.0005740036813 0.0006194287691 1.080005975e-05 - 110 2 36.25348342 -23.68736362 -23.687696 0.0001661898332 0.001028336192 0.001087589996 2.41866647e-05 - 111 2 36.69693588 -23.69191585 -23.691019 0.0004484248955 0.000759489717 0.0008540035129 3.186170711e-05 - 112 2 36.3425194 -23.6889708 -23.689025 2.710120089e-05 6.079196827e-07 0 2.40092126e-07 - 113 2 36.51656499 -23.69011781 -23.689952 8.290515026e-05 6.429861508e-07 0 2.522927625e-07 - 114 2 36.71447816 -23.69168287 -23.69061 0.0005364328485 0.000759516095 0.0008580011655 3.305137668e-05 - 115 2 36.62519495 -23.69145964 -23.690595 0.0004323194208 0.0007842976319 0.0008680069124 2.798414195e-05 - 116 2 36.80154127 -23.69148354 -23.690231 0.0006262693175 0.0005212060476 0.0005925892338 1.729202306e-05 - 117 2 36.77742539 -23.69172415 -23.690469 0.0006275768016 0.0007498307724 0.0008500294113 3.399854028e-05 - 118 2 36.50183296 -23.69078621 -23.690482 0.0001521064099 0.0008017684479 0.0008740102974 2.43097787e-05 - 119 2 36.93568763 -23.6913497 -23.689613 0.0008683490451 0.0007051115849 0.0008320192305 4.273163835e-05 - 120 2 36.23289183 -23.68720637 -23.687426 0.0001098147166 0.001039370507 0.00109577735 2.30331168e-05 - 121 2 36.44295904 -23.68953345 -23.689562 1.427314325e-05 0.0005729756495 0.0006265237426 1.317934246e-05 - 122 2 36.59751671 -23.69116473 -23.6904 0.0003823650158 3.485529149e-07 0 1.415027615e-07 - 123 2 36.76766724 -23.69189304 -23.690561 0.0006660198407 0.0005259591667 0.0005982273815 1.816463799e-05 - 124 2 37.00025894 -23.69119787 -23.689107 0.001045433278 0.0006882515391 0.0008180073349 4.353839847e-05 - 125 2 36.58722353 -23.6907127 -23.690145 0.0002838477051 0.0007944798089 0.0008740766557 2.746296994e-05 - 126 2 36.79405605 -23.69178802 -23.690482 0.0006530116164 0.0005229308774 0.0005939983165 1.716633259e-05 - 127 2 36.45320348 -23.69001701 -23.689864 7.650692467e-05 0.0008191998865 0.0008860124153 2.27311373e-05 + 28 2 36.40799882 -23.68982108 -23.689367 0.0002270388554 0.0006173153829 0.0006222748589 3.412818336e-06 + 29 2 36.47727251 -23.68983848 -23.689888 2.476046779e-05 0.0006122766086 0.0006166052222 2.590948112e-06 + 30 2 36.47184897 -23.68986593 -23.689996 6.503296041e-05 0.0008746372027 0.0008810425642 3.663849801e-06 + 31 2 36.62078348 -23.68949555 -23.690957 0.0007307236292 9.939434046e-07 0 3.979601123e-07 + 32 2 36.71197042 -23.68851035 -23.690521 0.001005322968 0.0005927165677 0.0005982273815 2.567190505e-06 + 33 2 36.77593928 -23.68767046 -23.69038 0.001354770373 0.0005881581552 0.0005925723585 2.074338215e-06 + 34 2 36.36547558 -23.69007983 -23.689202 0.0004389148547 0.0006209499378 0.0006279363025 3.498534274e-06 + 35 2 36.55974375 -23.6893557 -23.690482 0.0005631515421 0.0008538422052 0.0008640138888 4.527563009e-06 + 36 2 36.46414346 -23.68988711 -23.689902 7.445386322e-06 0.0006119039538 0.0006152154094 2.513558215e-06 + 37 2 36.63368821 -23.6891908 -23.690563 0.0006860985596 0.0005988489701 0.0006038725031 1.535212865e-06 + 38 2 36.45345189 -23.69010693 -23.690207 5.003532698e-05 0.001061291046 0.00107369735 5.06572008e-06 + 39 2 36.38484847 -23.68957173 -23.689285 0.0001433642278 0.0008814788535 0.000890013483 3.2395313e-06 + 40 2 36.43347895 -23.69002647 -23.689768 0.0001292329849 0.001070807691 0.001080249045 3.872098934e-06 + 41 2 36.50220719 -23.68945911 -23.68968 0.0001104459034 0.0008614661229 0.0008680034562 2.221301856e-06 + 42 2 36.50719109 -23.69010485 -23.690074 1.54229661e-05 0.001350139768 0.001373818765 1.143299054e-05 + 43 2 36.28428565 -23.68987699 -23.688108 0.0008844971239 0.0006287345635 0.0006336134468 3.327703961e-06 + 44 2 36.3642236 -23.6897877 -23.689241 0.0002733495724 0.0008826646412 0.0008880101351 1.858037344e-06 + 45 2 36.40397469 -23.69027117 -23.68952 0.0003755829434 0.0008819306622 0.0008860011287 1.360861965e-06 + 46 2 36.15958616 -23.68916607 -23.686278 0.001444035119 0.0006386357241 0.0006406777661 2.822539456e-06 + 47 2 36.85012426 -23.68683466 -23.690097 0.001631171409 0.0008336956895 0.0008410160522 2.498295917e-06 + 48 2 36.76983294 -23.68825449 -23.690811 0.001278255347 0.0008379337186 0.0008500070588 5.057356677e-06 + 49 2 36.6630398 -23.68853268 -23.690266 0.0008666581824 0.001023710406 0.001044322747 8.430320373e-06 + 50 2 36.55357619 -23.6899612 -23.690597 0.000317901365 0.001025967982 0.001050833003 1.015083269e-05 + 51 2 36.65271066 -23.6894166 -23.690673 0.0006282018963 0.0005979605296 0.0006038907186 3.12740275e-06 + 52 2 36.56222224 -23.68973914 -23.690551 0.0004059293245 0.0008407335956 0.0008590064028 6.29059838e-06 + 53 2 36.56679849 -23.68989374 -23.690693 0.0003996320113 0.0008422878383 0.0008590110593 6.333586427e-06 + 54 2 36.59811665 -23.68914708 -23.69021 0.0005314600536 0.0008647500677 0.0008730051546 3.307551172e-06 + 55 2 36.34900278 -23.69007909 -23.688943 0.0005680454734 0.000866623272 0.0008800306813 5.954163747e-06 + 56 2 36.74034826 -23.687958 -23.690136 0.001088999378 0.0005907684978 0.000593996633 1.944369951e-06 + 57 2 36.23610366 -23.68963551 -23.687444 0.001095755533 0.0009013711162 0.000903059245 2.714217201e-06 + 58 2 36.42259639 -23.69011147 -23.689801 0.0001552343944 0.0008616813923 0.0008740011442 4.417412809e-06 + 59 2 36.58194 -23.68962541 -23.690408 0.0003912950897 8.183432434e-07 0 3.052045111e-07 + 60 2 36.59950783 -23.68950464 -23.690362 0.0004286821837 0.0006021519367 0.0006067503605 3.453501663e-06 + 61 2 37.02589653 -23.68476757 -23.688881 0.002056715854 0.0008110538156 0.0008250054545 5.595917398e-06 + 62 2 36.71189602 -23.68839354 -23.690515 0.001060729297 0.001462829059 0.001475779794 5.735804376e-06 + 63 2 36.78962367 -23.68800936 -23.690551 0.001270819535 0.0005878817141 0.0005996599036 4.322952812e-06 + 64 2 36.42642467 -23.68946784 -23.689487 9.581705156e-06 0.0006155193688 0.0006194384554 2.471891908e-06 + 65 2 36.4423543 -23.69013635 -23.68986 0.0001381765763 0.0008827248932 0.0008860124153 1.742424392e-06 + 66 2 36.39164409 -23.68994443 -23.689288 0.0003282147053 0.001391934594 0.001396479144 1.512281983e-06 + 67 2 36.83059874 -23.68751455 -23.690457 0.001471222827 0.0005838782045 0.0005939831647 4.000156387e-06 + 68 2 36.8936692 -23.68679934 -23.689792 0.001496332092 0.0008138408917 0.0008340587509 9.248007837e-06 + 69 2 36.88495742 -23.6870374 -23.690006 0.001484299175 0.0005799611936 0.0005897694465 4.668214423e-06 + 70 2 36.7928657 -23.68783289 -23.690571 0.001369053939 0.0005864446896 0.0005939781141 3.119322479e-06 + 71 2 36.50844234 -23.69025387 -23.690213 2.043307459e-05 0.001087009003 0.001084315452 1.095983692e-06 + 72 2 36.74419477 -23.68837262 -23.690617 0.001122187668 0.0005904477851 0.0006024682564 3.852148718e-06 + 73 2 36.49448266 -23.68936822 -23.689761 0.0001963922799 0.0008741817944 0.0008790688255 3.754672595e-06 + 74 2 36.83933705 -23.68732648 -23.69027 0.001471758804 6.853576005e-07 0 2.049427721e-07 + 75 2 36.5709148 -23.68949725 -23.690599 0.000550876114 0.0006042094999 0.0006137752031 2.806846094e-06 + 76 2 36.67683082 -23.68905345 -23.69061 0.0007782757965 9.039582285e-07 0 3.689274687e-07 + 77 2 36.66115635 -23.68881909 -23.690603 0.0008919537446 0.0008443856837 0.0008590331775 5.777019964e-06 + 78 2 36.25583797 -23.68966161 -23.687908 0.0008768073253 0.0009027129535 0.0009010105438 1.519707511e-06 + 79 2 36.69315685 -23.6884904 -23.690688 0.00109880125 0.000833655946 0.0008470064935 5.213466962e-06 + 80 2 36.46769977 -23.69025919 -23.689988 0.0001355936519 0.0006132993083 0.0006194465272 3.498929034e-06 + 81 2 36.44434113 -23.68998504 -23.689613 0.0001860187586 0.0008647359851 0.0008740732235 5.784809823e-06 + 82 2 36.57453003 -23.68991497 -23.690678 0.0003815172499 0.0006042929299 0.0006123757017 3.579463209e-06 + 83 2 36.54218785 -23.68969209 -23.69017 0.0002389570014 0.0008646207347 0.0008750051428 3.584519606e-06 + 84 2 36.26350252 -23.68977897 -23.687892 0.0009434874404 0.00111721459 0.001112070142 2.099077156e-06 + 85 2 36.49725495 -23.69000301 -23.690132 6.449427224e-05 0.0008483115993 0.000868018433 7.609453431e-06 + 86 2 36.66468316 -23.68895566 -23.690843 0.0009436720969 0.000596266669 0.0006081134763 3.60300613e-06 + 87 2 36.69098146 -23.68863331 -23.690598 0.0009823430881 0.001190611035 0.001217674833 1.00339027e-05 + 88 2 36.7498524 -23.68848668 -23.690656 0.001084659436 0.0005906599393 0.0006024765556 4.413107056e-06 + 89 2 36.72620595 -23.68835653 -23.690254 0.0009487342974 0.001027915429 0.001043496047 6.729807619e-06 + 90 2 36.7046344 -23.6890565 -23.690694 0.0008187486436 0.0005936130323 0.0006010740387 3.384838827e-06 + 91 2 36.53215524 -23.68956015 -23.690097 0.0002684229092 0.0008698237518 0.0008730234819 2.171567134e-06 + 92 2 36.28988463 -23.68992826 -23.688402 0.000763130351 0.0006274188299 0.000632180354 2.59528116e-06 + 93 2 36.330155 -23.6897505 -23.688669 0.0005407489059 0.001086304971 0.001092474256 2.70574859e-06 + 94 2 36.65451876 -23.68888484 -23.690538 0.0008265808998 0.0008468906751 0.0008610145179 4.729527723e-06 + 95 2 36.46623662 -23.68985976 -23.689722 6.887867969e-05 0.0006144576043 0.0006251287867 4.354052528e-06 + 96 2 36.73431174 -23.68861477 -23.690581 0.0009831134723 7.042873074e-07 0 2.230378477e-07 + 97 2 36.34544239 -23.6897464 -23.688755 0.0004957018965 0.0006216312954 0.0006251143895 2.669360327e-06 + 98 2 36.9736935 -23.68573067 -23.689312 0.001790663349 0.0008166045347 0.0008290597083 6.258297673e-06 + 99 2 36.24487417 -23.68982786 -23.687388 0.001219932196 0.00113422659 0.001120237475 5.712296431e-06 + 100 2 36.57555586 -23.68980457 -23.690664 0.0004297171556 0.0006037015015 0.0006109402589 1.751753805e-06 + 101 2 36.94151938 -23.68639201 -23.68941 0.001508997377 0.0005769935199 0.0005883553348 5.341569129e-06 + 102 2 36.45547212 -23.68995114 -23.690035 4.192916492e-05 0.0008734653786 0.0008810062429 2.735257238e-06 + 103 2 36.88496132 -23.68704123 -23.690015 0.001486887176 0.000836497392 0.0008450195264 4.240650299e-06 + 104 2 36.76103389 -23.68848604 -23.690752 0.001132979447 0.0005899803825 0.0005996415596 3.598896446e-06 + 105 2 36.45404349 -23.68958624 -23.689825 0.0001193793821 0.0008697491142 0.0008800215906 3.799260971e-06 + 106 2 36.74654739 -23.68860785 -23.690562 0.0009770746684 0.0008454786194 0.0008560011682 3.733348001e-06 + 107 2 36.74084732 -23.68835546 -23.690622 0.001133272329 0.0008209873728 0.0008390017878 6.251000245e-06 + 108 2 36.33025646 -23.68986236 -23.688764 0.0005491777774 0.0008888925985 0.0008910185183 2.17332635e-06 + 109 2 36.44122368 -23.68996666 -23.690011 2.216977164e-05 0.0006144987893 0.0006194287691 1.534217402e-06 + 110 2 36.25348342 -23.68951809 -23.687696 0.0009110453712 0.00106948221 0.001087589996 7.391851899e-06 + 111 2 36.69693588 -23.68894311 -23.691019 0.001037945304 0.0008428255952 0.0008540035129 4.290318122e-06 + 112 2 36.3425194 -23.69010839 -23.689025 0.0005416940188 6.441401309e-07 0 2.542974732e-07 + 113 2 36.51656499 -23.6893838 -23.689952 0.0002840998321 6.950152607e-07 0 2.727911313e-07 + 114 2 36.71447816 -23.68887269 -23.69061 0.0008686545341 0.0008467945855 0.0008580011655 4.176015257e-06 + 115 2 36.62519495 -23.68972206 -23.690595 0.0004364722545 0.0008643051678 0.0008680069124 1.566974163e-06 + 116 2 36.80154127 -23.68768352 -23.690231 0.001273737991 0.0005856460415 0.0005925892338 3.06485662e-06 + 117 2 36.77742539 -23.68818518 -23.690469 0.0011419116 0.000842615541 0.0008500294113 3.854363961e-06 + 118 2 36.50183296 -23.69003768 -23.690482 0.0002221616947 0.000866528807 0.0008740102974 3.157426634e-06 + 119 2 36.93568763 -23.68590485 -23.689613 0.001854074182 0.0008101552543 0.0008320192305 8.354516214e-06 + 120 2 36.23289183 -23.68971904 -23.687426 0.001146519954 0.00108025617 0.00109577735 6.360023182e-06 + 121 2 36.44295904 -23.68957777 -23.689562 7.887098224e-06 0.0006153253615 0.0006265237426 3.930028944e-06 + 122 2 36.59751671 -23.68979901 -23.6904 0.0003004968343 3.82089167e-07 0 1.551082178e-07 + 123 2 36.76766724 -23.68854201 -23.690561 0.001009494544 0.000589264154 0.0005982273815 3.926880128e-06 + 124 2 37.00025894 -23.68511902 -23.689107 0.001993990094 0.0007962791576 0.0008180073349 7.883394774e-06 + 125 2 36.58722353 -23.68944636 -23.690145 0.0003493219608 0.0008715131438 0.0008740766557 3.795931368e-06 + 126 2 36.79405605 -23.68800403 -23.690482 0.0012389853 0.000587415399 0.0005939983165 2.772075495e-06 + 127 2 36.45320348 -23.68995365 -23.689864 4.482387553e-05 0.0008821697844 0.0008860124153 2.264741356e-06 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.4365399 -46.437936 0.0003490253695 0.0006778763562 0.001265949446 0.0001709209414 - 129 4 74.26852111 -46.43873511 -46.438504 5.777717929e-05 0.0007503851359 0.001492549497 0.0001964708888 - 130 4 74.05957274 -46.43494258 -46.436378 0.0003588561295 0.0004091403196 0.000810592376 0.0001235186477 - 131 4 74.30647158 -46.43878572 -46.441551 0.0006913207875 0.0008401870557 0.001283675193 0.000117670841 - 132 4 73.40902276 -46.41981732 -46.416957 0.0007150811941 0.0007698794521 0.001186145859 0.0001183848728 - 133 4 74.1804881 -46.43741714 -46.440495 0.0007694653618 0.000764535615 0.001212440514 0.0001037058436 - 134 4 74.17596744 -46.43686048 -46.437972 0.0002778801153 0.001042376421 0.002358226452 0.0003211452935 - 135 4 74.73528136 -46.44278872 -46.44586 0.0007678201944 0.0009464853028 0.002033949852 0.0002884495696 - 136 4 74.0787509 -46.435261 -46.435744 0.000120750513 0.000701047998 0.001690849491 0.0002978199749 - 137 4 74.24609528 -46.43826893 -46.438209 1.498150614e-05 0.0006653291189 0.001160049999 0.0001204040155 - 138 4 73.73005434 -46.42836535 -46.42629 0.0005188370146 0.0004160879166 0.0005297018029 2.593986809e-05 - 139 4 74.33993289 -46.43949676 -46.443301 0.0009510596674 0.0008343735689 0.001818421568 0.0002340478921 - 140 4 74.20715045 -46.43767989 -46.439002 0.0003305284497 0.0008756041332 0.001416973535 0.000138076772 - 141 4 73.89686848 -46.43217385 -46.432438 6.603760684e-05 0.0009098901281 0.001010469198 5.849923828e-05 - 142 4 73.27773838 -46.41574396 -46.412654 0.0007724896281 0.001208930824 0.001801959766 0.000163826793 - 143 4 74.40027968 -46.44010931 -46.443231 0.0007804219166 0.0006479839207 0.001691590967 0.0002097109297 - 144 4 73.86123747 -46.43173129 -46.431513 5.457318322e-05 0.001155222461 0.001680544852 0.0001244918437 - 145 4 73.96908649 -46.43368132 -46.435608 0.0004816703497 0.0006901785796 0.0009593039143 6.512547442e-05 - 146 4 74.18717232 -46.43781824 -46.437689 3.231087952e-05 0.0007610880958 0.001217708504 0.0001332916958 - 147 4 73.76897316 -46.42901321 -46.428447 0.0001415522382 0.0008290742779 0.002060081552 0.0003002656668 - 148 4 73.9161373 -46.4326492 -46.432255 9.855071193e-05 0.0005720819518 0.0006274201144 5.005366155e-05 - 149 4 74.36502962 -46.43936432 -46.442315 0.0007376709082 0.0008396652585 0.002424436842 0.0004197689306 - 150 4 74.11860796 -46.43651236 -46.436613 2.516036845e-05 0.0004027445072 0.0005321240457 5.236241076e-05 - 151 4 73.86741001 -46.4312477 -46.430825 0.0001056748319 0.0008169191308 0.001399987143 0.0001527015481 - 152 4 73.94132612 -46.43279504 -46.43312 8.124081023e-05 0.0004118950513 0.0007272771136 7.568884217e-05 - 153 4 73.9811119 -46.43412245 -46.434347 5.613857813e-05 0.0006934815469 0.001284451634 0.0001648706819 - 154 4 73.82698041 -46.43048826 -46.430573 2.118574418e-05 0.000721304342 0.001315746176 0.0001459557407 - 155 4 74.70690467 -46.44272265 -46.445665 0.0007355887337 0.000830867335 0.00180789159 0.0002733307738 - 156 4 74.08446722 -46.43517655 -46.435898 0.0001803627697 0.0006852180888 0.001869300939 0.0002597665795 - 157 4 74.25274774 -46.43856918 -46.442107 0.0008844553139 0.0005306212583 0.0006020930161 2.766150774e-05 - 158 4 74.05043726 -46.43504857 -46.434432 0.000154143348 0.0006999023626 0.001092982159 0.0001210519797 - 159 4 74.16653794 -46.43714625 -46.436308 0.0002095629376 0.0009493605386 0.001839150891 0.0002529617689 - 160 4 73.62293094 -46.42564869 -46.423938 0.0004276731361 0.0008587655751 0.001463463016 0.0001897804852 - 161 4 73.74948122 -46.42870613 -46.428115 0.0001477819203 0.0005931538283 0.0008584497656 8.420193161e-05 - 162 4 73.70731572 -46.42771872 -46.4269 0.0002046807972 0.0009469014219 0.001845719914 0.0002469260205 - 163 4 73.59054722 -46.42543123 -46.421142 0.001072308169 0.0009620052068 0.001309150106 8.335904249e-05 - 164 4 73.85798892 -46.43145704 -46.432233 0.0001939901566 0.0005947623483 0.0007253109678 3.2683905e-05 - 165 4 73.86179419 -46.43130921 -46.429408 0.0004753021396 0.0007089743889 0.001068327665 9.801988386e-05 - 166 4 74.58468636 -46.44179134 -46.445145 0.0008384160469 0.000727599272 0.001776038288 0.0002575365623 - 167 4 74.02247797 -46.43433934 -46.435868 0.0003821644998 0.0009755195886 0.002376074704 0.0003777681492 - 168 4 74.20501804 -46.43791767 -46.439663 0.0004363336496 0.0003915596944 0.001119403413 0.0001295508544 - 169 4 73.72492498 -46.42809459 -46.428287 4.810140297e-05 0.001036303887 0.001277000392 6.284262343e-05 - 170 4 73.62492908 -46.42556003 -46.424584 0.0002440066181 0.0006080896398 0.0008032957114 4.880135206e-05 - 171 4 73.28647 -46.41601594 -46.413045 0.0007427346831 0.0008994327002 0.001248322074 8.558617494e-05 - 172 4 74.01119894 -46.43455295 -46.436994 0.0006102631177 0.0007175320236 0.001331939188 0.000194044023 - 173 4 74.45838911 -46.44083906 -46.443604 0.0006912359075 0.0007179005695 0.001177046303 0.0001204148769 - 174 4 74.29439096 -46.43851563 -46.439718 0.0003005917742 6.779735709e-07 0 1.850840692e-07 - 175 4 74.12581885 -46.43647031 -46.435527 0.0002358272884 0.0008623111483 0.0009338393866 6.110995551e-05 - 176 4 73.97170625 -46.43419386 -46.434787 0.0001482856379 0.0008964684767 0.00117329195 5.683970236e-05 - 177 4 74.0799757 -46.43566421 -46.434929 0.000183801417 0.0009666850325 0.001349491756 9.790390672e-05 - 178 4 73.74433679 -46.42848689 -46.426499 0.0004969718736 0.0009439910982 0.001248937949 8.270872203e-05 - 179 4 74.14770713 -46.43636452 -46.437025 0.0001651198263 0.0005651173523 0.000938418883 8.800287474e-05 - 180 4 73.80957625 -46.42984517 -46.428937 0.00022704173 0.0009257049352 0.001286352984 9.212521395e-05 - 181 4 74.32407369 -46.43913513 -46.442516 0.0008452171781 0.0005247762839 0.00094855469 0.000138510299 - 182 4 73.84764949 -46.43111652 -46.428736 0.0005951290806 0.0008203602845 0.001424321593 0.0001535150579 - 183 4 73.97111028 -46.43336044 -46.433359 3.606158838e-07 0.0009045821114 0.001276381604 8.957409536e-05 - 184 4 74.25298337 -46.43837828 -46.438799 0.0001051803124 0.0005671501776 0.0008186940821 5.9584468e-05 - 185 4 74.36513571 -46.43933069 -46.441993 0.000665578083 0.000659139815 0.001887735151 0.0002779916191 - 186 4 74.14572274 -46.43655347 -46.439033 0.0006198812681 0.0005643310555 0.000821568013 6.539805158e-05 - 187 4 74.11964094 -46.43596676 -46.436967 0.0002500605132 0.0007922560128 0.001482323514 0.0001890636838 - 188 4 73.76706483 -46.42906594 -46.427245 0.0004552360994 0.0008420124691 0.001293885621 0.000123769258 - 189 4 74.21830016 -46.43757193 -46.438046 0.0001185169019 0.0009431935765 0.001627288542 0.000180451532 - 190 4 73.51075683 -46.42264908 -46.420083 0.0006415203479 0.0011581645 0.002395244873 0.0003416944607 - 191 4 74.62704502 -46.44219675 -46.445247 0.0007625624466 0.0006922298428 0.001219330964 0.0001267062759 - 192 4 74.54172989 -46.44157042 -46.446044 0.001118394681 0.0006279207868 0.001305329077 0.0001545426103 - 193 4 74.05152275 -46.43533022 -46.434472 0.0002145548979 0.0006783459137 0.0008323340675 4.815802863e-05 - 194 4 74.415732 -46.44043452 -46.44458 0.001036371024 0.0005115810797 0.0009744208536 8.368157786e-05 - 195 4 74.3298536 -46.43901696 -46.441776 0.0006897594475 0.0008419729125 0.001339231869 0.0001331126632 - 196 4 74.14951222 -46.43635108 -46.436389 9.479448964e-06 0.0009656745203 0.001786741168 0.0002070075846 - 197 4 74.58621137 -46.44192833 -46.446416 0.001121916267 0.0004949274321 0.0006588778339 6.47201301e-05 - 198 4 74.93791818 -46.44387394 -46.449806 0.001483014862 0.0008253040951 0.002135055034 0.0003190372343 - 199 4 73.6789527 -46.42716959 -46.427189 4.852790987e-06 0.0008507065458 0.001050788276 5.271232915e-05 - 200 4 73.72666848 -46.42818016 -46.427857 8.078959573e-05 0.0008427653602 0.001487666629 0.0001650754909 - 201 4 74.38554824 -46.44003106 -46.44004 2.235981732e-06 0.0005169540114 0.000757202747 5.589412725e-05 - 202 4 74.09024992 -46.43604701 -46.437214 0.0002917470364 0.0006844855267 0.001505586265 0.0001737573979 - 203 4 73.60013606 -46.42513223 -46.422628 0.0006260572254 0.0007443584872 0.001601713458 0.0002614387902 - 204 4 74.47827164 -46.44057644 -46.443535 0.0007396409936 0.0009060249865 0.001590304373 0.0001810833299 - 205 4 74.22558703 -46.43761918 -46.439922 0.0005757039773 0.0008549412332 0.001530493385 0.000154153517 - 206 4 74.15291432 -46.43659149 -46.437675 0.0002708783628 0.001097827078 0.002440246094 0.0003926910439 - 207 4 74.50981896 -46.44129461 -46.445558 0.001065846715 0.0006199615106 0.00113392416 0.0001347351709 - 208 4 74.19814905 -46.43773076 -46.439106 0.0003438089032 0.0009450786461 0.001830731002 0.0002506276284 - 209 4 74.51720313 -46.44107696 -46.443073 0.0004990097956 0.0003821944024 0.0005766870902 4.411462742e-05 - 210 4 74.29924604 -46.4388913 -46.4397 0.0002021743594 0.000655919615 0.001204174406 0.0001271596208 - 211 4 74.09425795 -46.43581832 -46.436374 0.0001389197185 0.0007783350169 0.001461656594 0.0002175981817 - 212 4 73.73717548 -46.42852468 -46.426557 0.0004919190242 0.000731069721 0.001359624213 0.0001162614315 - 213 4 73.99983876 -46.43362615 -46.434009 9.571351696e-05 0.0008142607396 0.001391131194 0.0001606369741 - 214 4 74.07916779 -46.435195 -46.436262 0.000266750348 0.001049754613 0.002503347159 0.0003291171292 - 215 4 73.94744484 -46.43344752 -46.434505 0.0002643689953 0.0008131240824 0.001041637173 6.793294444e-05 - 216 4 74.2021224 -46.43735216 -46.438768 0.0003539605952 0.0007712639686 0.001098285027 9.728403498e-05 - 217 4 74.20389194 -46.43749365 -46.440254 0.0006900865379 0.0004068582767 0.0006069892915 7.165751162e-05 - 218 4 73.66782167 -46.42720704 -46.42286 0.001086758928 0.0004342488188 0.0007365242698 8.630537062e-05 - 219 4 73.46349993 -46.42118113 -46.418078 0.0007757822236 0.001078687661 0.002028412187 0.0002554635547 - 220 4 74.30307454 -46.43870444 -46.440513 0.0004521389732 0.0006607605594 0.001158189967 0.0001481729511 - 221 4 73.21819832 -46.41381896 -46.409824 0.000998741091 0.0007907537894 0.001759573812 0.0002332345195 - 222 4 74.35772636 -46.43958444 -46.440329 0.0001861393873 0.0005177035013 0.0009534044263 0.0001042756811 - 223 4 74.17615527 -46.43673902 -46.43773 0.0002477446805 0.0005662970434 0.000926180328 8.78045986e-05 - 224 4 73.43860935 -46.42072648 -46.416525 0.00105037112 0.0006307891456 0.0007573664899 4.810902154e-05 - 225 4 74.31356506 -46.43899519 -46.440293 0.000324453316 0.0006547395537 0.0007725386722 2.822832849e-05 - 226 4 74.25452523 -46.43854503 -46.43839 3.875707844e-05 0.0005304363564 0.0005612022808 1.336940357e-05 - 227 4 74.27331932 -46.43923882 -46.438916 8.070513634e-05 0.0006578017222 0.001650878554 0.0002261574901 + 128 4 74.14589882 -46.43773689 -46.437936 4.977815948e-05 0.0007580066189 0.001265949446 0.0001549131423 + 129 4 74.26852111 -46.44163803 -46.438504 0.0007835074437 0.0007928720883 0.001492549497 0.0001864508395 + 130 4 74.05957274 -46.4350456 -46.436378 0.0003330997819 0.000501044284 0.000810592376 0.0001083763002 + 131 4 74.30647158 -46.44214695 -46.441551 0.0001489870341 0.0009248092827 0.001283675193 0.0001072336149 + 132 4 73.40902276 -46.41147986 -46.416957 0.001369284989 0.0008054001207 0.001186145859 0.0001080528493 + 133 4 74.1804881 -46.43910949 -46.440495 0.0003463787413 0.000800204383 0.001212440514 9.528548943e-05 + 134 4 74.17596744 -46.43848913 -46.437972 0.0001292826398 0.001183921951 0.002358226452 0.0002970857553 + 135 4 74.73528136 -46.45170359 -46.44586 0.001460897807 0.001133139927 0.002033949852 0.0002537826227 + 136 4 74.0787509 -46.43566767 -46.435744 1.908321455e-05 0.0008616099543 0.001690849491 0.0002669029292 + 137 4 74.24609528 -46.44080155 -46.438209 0.0006481386515 0.0007503721813 0.001160049999 9.912555662e-05 + 138 4 73.73005434 -46.42419117 -46.42629 0.0005247076028 0.000497639383 0.0005297018029 1.25837436e-05 + 139 4 74.33993289 -46.44322431 -46.443301 1.917309022e-05 0.0009242730465 0.001818421568 0.0002230025019 + 140 4 74.20715045 -46.43973494 -46.439002 0.0001832354738 0.001024144469 0.001416973535 0.0001023493877 + 141 4 73.89686848 -46.43019549 -46.432438 0.0005606275627 0.00096388637 0.001010469198 5.94739056e-05 + 142 4 73.27773838 -46.40573762 -46.412654 0.001729095774 0.001208978707 0.001801959766 0.0001722767373 + 143 4 74.40027968 -46.44461577 -46.443231 0.0003461920468 0.0007381689367 0.001691590967 0.0002039522371 + 144 4 73.86123747 -46.42927594 -46.431513 0.0005592656279 0.001235983419 0.001680544852 0.0001101435619 + 145 4 73.96908649 -46.43260512 -46.435608 0.0007507189852 0.0007552776734 0.0009593039143 4.83602511e-05 + 146 4 74.18717232 -46.43958279 -46.437689 0.000473446608 0.0007940421745 0.001217708504 0.0001255349732 + 147 4 73.76897316 -46.42538038 -46.428447 0.0007666541906 0.0009193515852 0.002060081552 0.0002986537405 + 148 4 73.9161373 -46.43089812 -46.432255 0.0003392193271 0.0005851701062 0.0006274201144 5.226923831e-05 + 149 4 74.36502962 -46.44349608 -46.442315 0.0002952704157 0.0009310965085 0.002424436842 0.0003920457138 + 150 4 74.11860796 -46.43739757 -46.436613 0.0001961425426 0.0005005987575 0.0005321240457 3.638457697e-05 + 151 4 73.86741001 -46.42888891 -46.430825 0.0004840217708 0.0008314340745 0.001399987143 0.0001492924539 + 152 4 73.94132612 -46.43138244 -46.43312 0.0004343904872 0.0004971894271 0.0007272771136 6.16242895e-05 + 153 4 73.9811119 -46.43319833 -46.434347 0.0002871686287 0.0007640297344 0.001284451634 0.0001467135239 + 154 4 73.82698041 -46.42754585 -46.430573 0.0007567872236 0.0007803200144 0.001315746176 0.0001304502836 + 155 4 74.70690467 -46.45123289 -46.445665 0.001391971583 0.000912821784 0.00180789159 0.0002496717464 + 156 4 74.08446722 -46.43563009 -46.435898 6.697700072e-05 0.0007591992871 0.001869300939 0.0002563050641 + 157 4 74.25274774 -46.44120364 -46.442107 0.0002258396892 0.0005574046688 0.0006020930161 2.324942586e-05 + 158 4 74.05043726 -46.43500981 -46.434432 0.0001444514979 0.0008611253568 0.001092982159 9.017583814e-05 + 159 4 74.16653794 -46.43863993 -46.436308 0.0005829826136 0.001060553102 0.001839150891 0.0002291231919 + 160 4 73.62293094 -46.4201114 -46.423938 0.0009566503804 0.0008574602209 0.001463463016 0.0001901165523 + 161 4 73.74948122 -46.42480038 -46.428115 0.000828655915 0.0006006578196 0.0008584497656 8.29494047e-05 + 162 4 73.70731572 -46.42326086 -46.4269 0.0009097854502 0.001062000657 0.001845719914 0.0002324573348 + 163 4 73.59054722 -46.41944303 -46.421142 0.0004247414002 0.001000176849 0.001309150106 7.649565949e-05 + 164 4 73.85798892 -46.42896597 -46.432233 0.0008167580325 0.0007130466962 0.0007253109678 2.540277099e-05 + 165 4 73.86179419 -46.42889661 -46.429408 0.0001278480304 0.0007720172797 0.001068327665 8.148433799e-05 + 166 4 74.58468636 -46.44869941 -46.445145 0.0008886032859 0.0008714532703 0.001776038288 0.0002327604096 + 167 4 74.02247797 -46.43395689 -46.435868 0.0004777768694 0.001074996639 0.002376074704 0.0003714110678 + 168 4 74.20501804 -46.43992891 -46.439663 6.647739254e-05 0.0004913987671 0.001119403413 0.0001129857949 + 169 4 73.72492498 -46.42387556 -46.428287 0.001102860657 0.001111098987 0.001277000392 4.767829959e-05 + 170 4 73.62492908 -46.42004351 -46.424584 0.001135123073 0.000608718964 0.0008032957114 4.863049491e-05 + 171 4 73.28647 -46.40612994 -46.413045 0.001728765173 0.0009572635281 0.001248322074 6.340476344e-05 + 172 4 74.01119894 -46.43403469 -46.436994 0.0007398269992 0.0008671865748 0.001331939188 0.0001655986986 + 173 4 74.45838911 -46.44613455 -46.443604 0.0006326364178 0.0007683325186 0.001177046303 0.0001142676877 + 174 4 74.29439096 -46.4416974 -46.439718 0.0004948490634 7.174265391e-07 0 1.957546294e-07 + 175 4 74.12581885 -46.43747158 -46.435527 0.0004861456013 0.0009333261572 0.0009338393866 5.564268288e-05 + 176 4 73.97170625 -46.43318851 -46.434787 0.0003996230226 0.0009611028129 0.00117329195 5.165922942e-05 + 177 4 74.0799757 -46.43607227 -46.434929 0.0002858162713 0.001070160447 0.001349491756 7.398404571e-05 + 178 4 73.74433679 -46.42452921 -46.426499 0.0004924477205 0.0009908563993 0.001248937949 7.276928778e-05 + 179 4 74.14770713 -46.43765471 -46.437025 0.0001574280619 0.0006985490055 0.000938418883 7.194411581e-05 + 180 4 73.80957625 -46.42673373 -46.428937 0.0005508186891 0.0009773694294 0.001286352984 8.97083467e-05 + 181 4 74.32407369 -46.44269641 -46.442516 4.5102579e-05 0.0005588761384 0.00094855469 0.0001328512315 + 182 4 73.84764949 -46.42848088 -46.428736 6.377880708e-05 0.0008336842908 0.001424321593 0.0001503865699 + 183 4 73.97111028 -46.43238789 -46.433359 0.0002427772064 0.0009694254484 0.001276381604 8.465629047e-05 + 184 4 74.25298337 -46.44104808 -46.438799 0.0005622709739 0.0007056135708 0.0008186940821 3.512764015e-05 + 185 4 74.36513571 -46.44345832 -46.441993 0.0003663295202 0.0007496778583 0.001887735151 0.0002557772734 + 186 4 74.14572274 -46.43778408 -46.439033 0.0003122307984 0.0006954978966 0.000821568013 5.01831345e-05 + 187 4 74.11964094 -46.43682714 -46.436967 3.496546203e-05 0.0009059931417 0.001482323514 0.0001696649932 + 188 4 73.76706483 -46.42541677 -46.427245 0.0004570563568 0.0009334393986 0.001293885621 9.590075509e-05 + 189 4 74.21830016 -46.43974418 -46.438046 0.0004245453121 0.001057167839 0.001627288542 0.0001558520077 + 190 4 73.51075683 -46.4156415 -46.420083 0.001110373978 0.001244007116 0.002395244873 0.00034823763 + 191 4 74.62704502 -46.44967068 -46.445247 0.001105920867 0.0007554821414 0.001219330964 0.0001118281973 + 192 4 74.54172989 -46.44796221 -46.446044 0.0004795523642 0.0007272499601 0.001305329077 0.0001300944459 + 193 4 74.05152275 -46.43538578 -46.434472 0.0002284439507 0.0007516206255 0.0008323340675 6.16354478e-05 + 194 4 74.415732 -46.4451924 -46.44458 0.0001530995152 0.0005453483715 0.0009744208536 7.801765207e-05 + 195 4 74.3298536 -46.44261807 -46.441776 0.0002105168862 0.0009303424865 0.001339231869 0.0001224604469 + 196 4 74.14951222 -46.43767219 -46.436389 0.0003207973135 0.001073742923 0.001786741168 0.0001836530955 + 197 4 74.58621137 -46.44886332 -46.446416 0.0006118291188 0.000539216868 0.0006588778339 5.733030195e-05 + 198 4 74.93791818 -46.4553124 -46.449806 0.001376600758 0.000993833802 0.002135055034 0.0003001159572 + 199 4 73.6789527 -46.42237113 -46.427189 0.001204468343 0.0008557723942 0.001050788276 5.144154624e-05 + 200 4 73.72666848 -46.42396926 -46.427857 0.0009719347238 0.0008509822146 0.001487666629 0.0001631640612 + 201 4 74.38554824 -46.44443534 -46.44004 0.001098835556 0.0005506604143 0.000757202747 5.023582159e-05 + 202 4 74.09024992 -46.43658234 -46.437214 0.0001579154595 0.0007579523125 0.001505586265 0.0001696548607 + 203 4 73.60013606 -46.41926939 -46.422628 0.0008396520565 0.0007906960069 0.001601713458 0.0002486017186 + 204 4 74.47827164 -46.44620312 -46.443535 0.0006670288503 0.001038035933 0.001590304373 0.0001534552128 + 205 4 74.22558703 -46.43985215 -46.439922 1.746293556e-05 0.0009366011662 0.001530493385 0.0001392156328 + 206 4 74.15291432 -46.43791295 -46.437675 5.948723777e-05 0.00120593978 0.002440246094 0.0003807637292 + 207 4 74.50981896 -46.4472593 -46.445558 0.000425326098 0.0007151708815 0.00113392416 0.000110926128 + 208 4 74.19814905 -46.43963928 -46.439106 0.0001333190449 0.001060221204 0.001830731002 0.0002261342402 + 209 4 74.51720313 -46.44717428 -46.443073 0.001025321243 0.0004864979524 0.0005766870902 2.649856483e-05 + 210 4 74.29924604 -46.44212608 -46.4397 0.0006065195947 0.0007431032667 0.001204174406 0.0001052956692 + 211 4 74.09425795 -46.43641293 -46.436374 9.731942171e-06 0.0008064192 0.001461656594 0.0002109381646 + 212 4 73.73717548 -46.4244211 -46.426557 0.0005339747042 0.0007876252225 0.001359624213 0.0001150772834 + 213 4 73.99983876 -46.43299349 -46.434009 0.0002538770585 0.0009202380457 0.001391131194 0.0001428509303 + 214 4 74.07916779 -46.43553838 -46.436262 0.0001809045988 0.00118187638 0.002503347159 0.0003102016347 + 215 4 73.94744484 -46.43215124 -46.434505 0.000588441051 0.0009156397335 0.001041637173 3.636515681e-05 + 216 4 74.2021224 -46.43937206 -46.438768 0.0001510156051 0.0008932395654 0.001098285027 7.635401362e-05 + 217 4 74.20389194 -46.43949396 -46.440254 0.0001900097138 0.0005024593802 0.0006069892915 5.592088864e-05 + 218 4 73.66782167 -46.42229787 -46.42286 0.0001405318415 0.0005152726314 0.0007365242698 7.33978531e-05 + 219 4 73.46349993 -46.41360551 -46.418078 0.001118123388 0.001132433091 0.002028412187 0.000232435598 + 220 4 74.30307454 -46.44200406 -46.440513 0.0003727657483 0.0007453124106 0.001158189967 0.0001270673971 + 221 4 73.21819832 -46.40306559 -46.409824 0.001689603747 0.0008129832205 0.001759573812 0.0002263779134 + 222 4 74.35772636 -46.44356288 -46.440329 0.0008084703191 0.0005476676763 0.0009534044263 9.92864519e-05 + 223 4 74.17615527 -46.43837738 -46.43773 0.0001618444378 0.0007021754874 0.000926180328 7.195004284e-05 + 224 4 73.43860935 -46.4128221 -46.416525 0.0009257241101 0.0006236120326 0.0007573664899 4.936853351e-05 + 225 4 74.31356506 -46.44240466 -46.440293 0.000527914935 0.0007419253152 0.0007725386722 1.336277e-05 + 226 4 74.25452523 -46.44123444 -46.43839 0.0007111088236 0.0005560993574 0.0005612022808 9.046659076e-06 + 227 4 74.27331932 -46.44216076 -46.438916 0.0008111897329 0.0007444767412 0.001650878554 0.0002044035839 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.8744577 -279.068761 0.008095970394 1.792731399 1.756353161 0.02034519972 - 229 24 828.0362386 -279.8341084 -279.784296 0.002075517181 0.8648652932 0.9057668891 0.02551209867 - 230 24 828.0362386 -279.9471394 -279.901657 0.001895100141 0.2564159584 0.001565946359 0.01064317525 - 231 24 828.0362386 -279.6038327 -279.584238 0.0008164477458 1.049688296 1.035572248 0.03140137354 - 232 24 828.0362386 -279.8341112 -279.784283 0.0020761763 0.8648598446 0.9056396189 0.02548378256 - 233 24 828.0362386 -279.2648636 -279.302158 0.001553934622 1.915234303 1.771965137 0.0335979663 - 234 24 828.0362386 -279.5694974 -279.55564 0.0005773927058 1.494983873 1.405626506 0.03580097866 - 235 24 828.0362386 -279.1248712 -279.246939 0.005086159625 0.8364348174 0.4813964151 0.03952452096 - 236 24 828.0362386 -279.2648669 -279.302157 0.001553753169 1.915236066 1.771953347 0.03359724569 - 237 24 828.0362386 -279.1248615 -279.246935 0.005086395101 0.8359140271 0.4809484798 0.03945540619 - 238 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271768 0.01060549839 0.01065119629 - 239 24 828.0362386 -279.6036393 -279.584237 0.0008084312244 1.050432188 1.035836121 0.03142155668 - 240 24 828.0362386 -278.9895496 -279.124427 0.005619891669 1.979936932 1.809545887 0.03605678241 - 241 24 828.0362386 -279.3529271 -279.379366 0.001101619485 1.011781603 0.8982692706 0.03183638336 - 242 24 828.0362386 -279.3529768 -279.37937 0.001099717196 1.011818683 0.898081355 0.03184392828 - 243 24 828.0362386 -278.9895472 -279.124427 0.005619991364 1.979929186 1.809523374 0.03605792049 - 244 24 828.0362386 -279.9471394 -279.901657 0.001895100142 0.2564159597 0.001570374478 0.01064089767 - 245 24 828.0362386 -279.8381145 -279.79264 0.001894771958 0.7778094796 0.8392614852 0.02471034365 - 246 24 828.0362386 -279.947118 -279.896025 0.002128876838 0.2568271754 0.01060243293 0.01065141858 - 247 24 828.0362386 -279.016042 -279.206496 0.007935581546 0.4147822746 0.005326518563 0.02428272824 - 248 24 828.0362386 -279.5695012 -279.55564 0.0005775513257 1.494983584 1.4056319 0.03580061053 - 249 24 828.0362386 -279.838114 -279.79264 0.001894750832 0.7777710799 0.8392625708 0.02470477679 + 228 24 828.0362386 -278.8565429 -279.068761 0.008842419523 1.256462937 1.756353161 0.051477507 + 229 24 828.0362386 -279.8906758 -279.784296 0.004432490554 0.9837362604 0.9057668891 0.04530614868 + 230 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503433 0.001565946359 0.02630578972 + 231 24 828.0362386 -279.6358344 -279.584238 0.002149848085 1.366344365 1.035572248 0.05866356809 + 232 24 828.0362386 -279.890679 -279.784283 0.00443316818 0.9837290842 0.9056396189 0.04530262093 + 233 24 828.0362386 -279.2626859 -279.302158 0.00164466906 1.823227496 1.771965137 0.06079518696 + 234 24 828.0362386 -279.6168585 -279.55564 0.002550771678 1.594742608 1.405626506 0.05621457826 + 235 24 828.0362386 -279.024762 -279.246939 0.009257376041 1.056637483 0.4813964151 0.05829914373 + 236 24 828.0362386 -279.2626909 -279.302157 0.001644419804 1.823235211 1.771953347 0.06079386829 + 237 24 828.0362386 -279.02461 -279.246935 0.009263540157 1.057239554 0.4809484798 0.05825119217 + 238 24 828.0362386 -279.985518 -279.896025 0.0037288749 0.5432874641 0.01060549839 0.0262491982 + 239 24 828.0362386 -279.6357454 -279.584237 0.002146182283 1.367395655 1.035836121 0.05866152337 + 240 24 828.0362386 -278.9679742 -279.124427 0.006518866753 1.537790203 1.809545887 0.06158995911 + 241 24 828.0362386 -279.3090025 -279.379366 0.002931810503 1.425871851 0.8982692706 0.0597426964 + 242 24 828.0362386 -279.3089672 -279.37937 0.002933449942 1.42610803 0.898081355 0.05974840266 + 243 24 828.0362386 -278.9679713 -279.124427 0.006518987217 1.537779408 1.809523374 0.0615901037 + 244 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503444 0.001570374478 0.02630356435 + 245 24 828.0362386 -279.8927781 -279.79264 0.004172421011 0.9365657748 0.8392614852 0.04790548616 + 246 24 828.0362386 -279.985518 -279.896025 0.003728874899 0.543287463 0.01060243293 0.0262493683 + 247 24 828.0362386 -278.9127231 -279.206496 0.01224053829 0.6560191316 0.005326518563 0.04091282266 + 248 24 828.0362386 -279.6168637 -279.55564 0.002550987356 1.594742102 1.4056319 0.05621528543 + 249 24 828.0362386 -279.892787 -279.79264 0.004172793182 0.9364911788 0.8392625708 0.04790468457 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -345.0647258 -345.175835 0.003703640414 1.586006481 1.057395322 0.05239033232 - 251 30 1075.650827 -346.4849408 -346.361714 0.004107558741 1.165792778 1.220284939 0.03940362221 - 252 30 1075.650827 -345.9422323 -345.795524 0.004890275184 1.983945193 2.112860875 0.04774840228 - 253 30 1075.650827 -344.890629 -345.164602 0.009132432709 1.959583829 1.765832199 0.04056148276 - 254 30 1075.650827 -346.7012878 -346.593523 0.003592158718 0.4521893568 0.01148867129 0.03439985674 - 255 30 1075.650827 -346.4872974 -346.396186 0.003037046146 1.222595835 0.9954683928 0.04286920279 - 256 30 1075.650827 -345.1409912 -345.319406 0.005947159813 2.34345757 1.772040852 0.05459562504 - 257 30 1075.650827 -345.5971874 -345.594794 7.978031452e-05 1.888464582 1.516014157 0.04776915006 - 258 30 1075.650827 -346.0478761 -345.98566 0.002073871543 1.599970328 1.406252265 0.04517962817 - 259 30 1075.650827 -345.4980112 -345.383994 0.00380057209 1.447900201 0.963574308 0.05226663105 - 260 30 1075.650827 -346.701404 -346.582564 0.003961332349 0.452384513 0.0126740587 0.03442356549 - 261 30 1075.650827 -345.3766652 -345.452139 0.002515794904 3.404804954 2.787719406 0.06209597773 - 262 30 1075.650827 -346.7012889 -346.593523 0.003592196349 0.4521736146 0.01148834 0.03439745624 - 263 30 1075.650827 -345.3367107 -345.281949 0.001825390615 2.32593477 1.873142686 0.05341247827 - 264 30 1075.650827 -345.9644944 -345.928661 0.001194445717 2.440564868 2.100874472 0.05014616499 - 265 30 1075.650827 -344.840756 -345.111657 0.009030032193 3.798622074 3.358068319 0.06786449722 - 266 30 1075.650827 -346.4755376 -346.367123 0.003613819676 1.273531547 1.335797131 0.04052248443 - 267 30 1075.650827 -346.7014359 -346.582565 0.003962362405 0.4519007788 0.01254743735 0.03441404169 - 268 30 1075.650827 -344.6023278 -344.91356 0.01037440504 3.254996067 3.441834403 0.06094209056 - 269 30 1075.650827 -346.0120092 -345.836703 0.005843540802 1.521838087 1.608769148 0.04827896456 - 270 30 1075.650827 -344.8059172 -344.984307 0.005946327113 2.715683999 2.542628782 0.05162076211 - 271 30 1075.650827 -346.4781805 -346.393931 0.00280831806 1.404594385 1.211680725 0.04450161425 + 250 30 1075.650827 -344.9649922 -345.175835 0.007028094833 1.824275865 1.057395322 0.06767106212 + 251 30 1075.650827 -346.6372632 -346.361714 0.009184971937 1.212446362 1.220284939 0.05182279643 + 252 30 1075.650827 -346.0996792 -345.795524 0.01013850798 2.074559881 2.112860875 0.05606482283 + 253 30 1075.650827 -344.7280032 -345.164602 0.01455329455 2.055943496 1.765832199 0.0545384664 + 254 30 1075.650827 -346.8075692 -346.593523 0.007134872899 0.7292863081 0.01148867129 0.05478897035 + 255 30 1075.650827 -346.6119055 -346.396186 0.007190649998 1.417584921 0.9954683928 0.06448704265 + 256 30 1075.650827 -344.927849 -345.319406 0.01305189861 2.486024431 1.772040852 0.06040783095 + 257 30 1075.650827 -345.4538269 -345.594794 0.004698901737 2.654358849 1.516014157 0.07318786038 + 258 30 1075.650827 -346.0897537 -345.98566 0.003469789702 2.222053757 1.406252265 0.07377712375 + 259 30 1075.650827 -345.5371738 -345.383994 0.005105992678 1.942796632 0.963574308 0.06626680321 + 260 30 1075.650827 -346.8076141 -346.582564 0.007501671616 0.7294986697 0.0126740587 0.05485197859 + 261 30 1075.650827 -345.3513955 -345.452139 0.003358116903 3.516499349 2.787719406 0.0833137189 + 262 30 1075.650827 -346.8075718 -346.593523 0.007134958623 0.7292691472 0.01148834 0.05478819492 + 263 30 1075.650827 -345.4031277 -345.281949 0.004039288726 2.350925681 1.873142686 0.06504602591 + 264 30 1075.650827 -346.0710518 -345.928661 0.004746361529 2.713948369 2.100874472 0.07900703123 + 265 30 1075.650827 -344.7648314 -345.111657 0.0115608538 3.420286553 3.358068319 0.07195512437 + 266 30 1075.650827 -346.6271156 -346.367123 0.008666420776 1.309082813 1.335797131 0.05280237502 + 267 30 1075.650827 -346.8076229 -346.582565 0.00750192922 0.7290652079 0.01254743735 0.05484163416 + 268 30 1075.650827 -344.5588847 -344.91356 0.01182251118 2.831189284 3.441834403 0.07248927965 + 269 30 1075.650827 -346.1710412 -345.836703 0.01114460652 1.76643717 1.608769148 0.05038562968 + 270 30 1075.650827 -344.80319 -344.984307 0.006037234982 2.373757292 2.542628782 0.06899631184 + 271 30 1075.650827 -346.619143 -346.393931 0.00750706759 1.537444349 1.211680725 0.06667728989 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.422245 -1105.601723 0.001794779756 30.76677076 31.39853886 0.2594845644 - 273 100 2002.996789 -1099.821985 -1099.673012 0.001489725357 32.73534296 32.03167218 0.2526485766 - 274 100 2002.996789 -1121.782711 -1121.31506 0.004676506693 20.46627972 20.81076453 0.2371789145 + 272 100 2002.996789 -1105.231792 -1105.601723 0.003699309182 31.93365739 31.39853886 0.3605920438 + 273 100 2002.996789 -1100.0483 -1099.673012 0.003752881812 34.04378497 32.03167218 0.3801372404 + 274 100 2002.996789 -1122.950983 -1121.31506 0.01635922878 20.51804501 20.81076453 0.3053008452 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -279.9471179 -279.911828 0.001470413716 0.2568272078 0.002753093533 0.01085457857 - 276 48 1756.536679 -554.9667185 -555.359452 0.008181947822 1.677149694 0.003020630398 0.06123954391 - 277 40 1394.433693 -459.229835 -459.216162 0.000341824346 5.783414252 5.0461364 0.05348699588 - 278 40 1394.433693 -461.3066626 -461.144076 0.004064664216 1.421939239 0.005582740008 0.06498907706 - 279 24 828.0362197 -279.8476866 -279.635146 0.008855859231 1.285306001 1.288799837 0.01329697146 - 280 30 1075.65076 -346.7012879 -346.592525 0.00362543101 0.4521898058 0.008446203407 0.03427440307 - 281 30 1075.65076 -345.9867955 -345.744506 0.008076316241 3.358838262 3.124961367 0.04271128099 + 275 24 828.0362197 -279.9855176 -279.911828 0.003070401068 0.5432872547 0.002753093533 0.02662363109 + 276 48 1756.536679 -553.7206131 -555.359452 0.03414247756 1.327934241 0.003020630398 0.05062757505 + 277 40 1394.433693 -459.4032557 -459.216162 0.004677342867 5.707257775 5.0461364 0.06575510851 + 278 40 1394.433693 -460.9407014 -461.144076 0.005084365239 1.226822831 0.005582740008 0.05122547537 + 279 24 828.0362197 -279.8655607 -279.635146 0.009600610902 1.408375724 1.288799837 0.01913605472 + 280 30 1075.65076 -346.8075686 -346.592525 0.007168120862 0.7292871829 0.008446203407 0.0545558719 + 281 30 1075.65076 -346.0293144 -345.744506 0.009493613698 3.606298321 3.124961367 0.0570139916 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -67.01499491 -66.990732 0.003032863805 2.819700804e-14 0 4.921664315e-15 - 283 8 97.336 -72.94232248 -72.957807 0.001935564941 3.383618726e-13 0 5.770138509e-14 - 284 8 140.608 -94.18596485 -94.145745 0.005027481108 1.673821301e-13 0 2.925657833e-14 - 285 8 148.877 -94.53758278 -94.554682 0.002137402752 2.850464593e-13 0 4.395447757e-14 - 286 8 103.823 -79.36181765 -79.438363 0.009568168595 5.081629339e-13 0 6.957737592e-14 - 287 8 287.496 -69.65695316 -69.627817 0.003642019814 3.585604755e-14 0 5.290180287e-15 - 288 8 226.981 -82.57427967 -82.604907 0.003828416669 1.966569779e-14 0 3.055925575e-15 - 289 8 64 14.91256765 14.89048 0.002760956607 1.268231782e-12 0 2.10661436e-13 - 290 8 157.464 -94.30550126 -94.367599 0.00776221701 1.540418791e-13 0 2.429657954e-14 - 291 8 195.112 -89.23482811 -89.248227 0.0016748608 3.497628958e-14 0 5.329927218e-15 - 292 8 205.379 -87.1807549 -87.211997 0.003905261945 5.301165114e-14 0 8.25442139e-15 - 293 8 166.375 -93.62647682 -93.66897 0.005311647976 1.601228328e-13 0 2.457003528e-14 - 294 8 68.921 -8.062522011 -7.989166 0.009169501377 1.188384306e-12 0 1.962818845e-13 - 295 8 216 -84.94655909 -84.982834 0.004534364367 1.973301171e-14 0 3.372873794e-15 - 296 8 175.616 -92.5372774 -92.536373 0.0001130505542 1.082474676e-13 0 1.921252033e-14 - 297 8 74.088 -26.71265433 -26.77612 0.007933208567 8.406758251e-13 0 1.23413094e-13 - 298 8 250.047 -77.54300262 -77.544107 0.0001380478314 1.348343483e-14 0 1.739921762e-15 - 299 8 238.328 -80.09696776 -80.114217 0.002156154988 2.985887014e-14 0 4.527486547e-15 - 300 8 79.507 -42.10923352 -42.143041 0.004225934936 8.873294965e-13 0 1.304279839e-13 - 301 8 185.193 -91.0484765 -91.040671 0.0009756871529 6.885228576e-14 0 1.154018536e-14 - 302 8 110.592 -84.43529582 -84.499231 0.00799189727 3.195082704e-13 0 5.215998491e-14 - 303 8 328.509 -61.77548856 -61.825173 0.006210554434 5.878540336e-14 0 8.695752295e-15 - 304 8 125 -91.2249009 -91.156873 0.008503487686 2.626710929e-13 0 4.315195657e-14 - 305 8 85.184 -54.71048614 -54.658744 0.006467767575 8.711801201e-13 0 1.458244697e-13 - 306 8 274.625 -72.30263169 -72.277255 0.003172086572 1.532270828e-14 0 2.50834567e-15 - 307 8 262.144 -74.93752725 -74.923334 0.001774156745 1.798582636e-14 0 2.843399878e-15 - 308 8 91.125 -64.85266735 -64.798066 0.006825168142 5.038123694e-13 0 8.438668035e-14 - 309 8 132.651 -93.13139176 -93.048342 0.01038121988 1.905847288e-13 0 3.119837139e-14 - 310 8 314.432 -64.38640208 -64.38702 7.724055098e-05 2.424463435e-14 0 3.900193137e-15 - 311 8 117.649 -88.3636073 -88.352871 0.001342037913 3.929722609e-13 0 6.544191929e-14 + 282 8 300.763 -67.0021096 -66.990732 0.001422200411 2.60703787e-14 0 4.250969508e-15 + 283 8 97.336 -72.96680402 -72.957807 0.001124627087 3.773524369e-13 0 6.23442999e-14 + 284 8 140.608 -94.17243588 -94.145745 0.003336359862 1.552250892e-13 0 2.138296916e-14 + 285 8 148.877 -94.52476758 -94.554682 0.003739302767 1.513273305e-13 0 2.299437315e-14 + 286 8 103.823 -79.4027843 -79.438363 0.004447338001 3.128019921e-13 0 5.076423719e-14 + 287 8 287.496 -69.6488013 -69.627817 0.002623037281 2.303580727e-14 0 3.804919931e-15 + 288 8 226.981 -82.5857428 -82.604907 0.002395525023 1.948385656e-14 0 2.991996515e-15 + 289 8 64 14.91754962 14.89048 0.003383703009 1.311121193e-12 0 2.189143418e-13 + 290 8 157.464 -94.29253765 -94.367599 0.009382668586 7.283093784e-14 0 1.265997243e-14 + 291 8 195.112 -89.21981877 -89.248227 0.003551028811 6.140862651e-14 0 9.766840787e-15 + 292 8 205.379 -87.19055665 -87.211997 0.002680043619 5.806101694e-14 0 9.12591423e-15 + 293 8 166.375 -93.58572576 -93.66897 0.01040552996 6.398102027e-14 0 1.079845551e-14 + 294 8 68.921 -8.066154558 -7.989166 0.009623569715 1.515100764e-12 0 2.355101946e-13 + 295 8 216 -84.9634516 -84.982834 0.002422799416 2.468117965e-14 0 3.808086309e-15 + 296 8 175.616 -92.47115379 -92.536373 0.008152400831 6.796024276e-14 0 1.172118881e-14 + 297 8 74.088 -26.75167825 -26.77612 0.003055218998 1.342705393e-12 0 2.240627737e-13 + 298 8 250.047 -77.53664746 -77.544107 0.0009324425707 3.40035775e-14 0 5.629263689e-15 + 299 8 238.328 -80.09858879 -80.114217 0.00195352648 3.721929684e-14 0 5.33754263e-15 + 300 8 79.507 -42.08958867 -42.143041 0.006681541494 1.01413587e-12 0 1.644620364e-13 + 301 8 185.193 -90.9987096 -91.040671 0.005245175536 7.139606115e-14 0 1.073386579e-14 + 302 8 110.592 -84.43239313 -84.499231 0.00835473392 3.29267204e-13 0 5.241784867e-14 + 303 8 328.509 -61.71305458 -61.825173 0.01401480302 2.758053378e-14 0 4.502714044e-15 + 304 8 125 -91.17544034 -91.156873 0.002320917614 1.58668545e-13 0 2.62899222e-14 + 305 8 85.184 -54.66314958 -54.658744 0.0005506975507 9.547738767e-13 0 1.435990893e-13 + 306 8 274.625 -72.29366775 -72.277255 0.002051593261 2.759011182e-14 0 4.259388108e-15 + 307 8 262.144 -74.92790079 -74.923334 0.0005708486151 3.022510628e-14 0 4.93256115e-15 + 308 8 91.125 -64.83470341 -64.798066 0.004579676092 6.045890849e-13 0 9.477550235e-14 + 309 8 132.651 -93.09990098 -93.048342 0.006444873045 1.661474782e-13 0 2.626190151e-14 + 310 8 314.432 -64.3570834 -64.38702 0.003742074757 2.6627152e-14 0 4.932152342e-15 + 311 8 117.649 -88.30639474 -88.352871 0.005809532749 3.718246964e-13 0 6.108657724e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.7332092 -16.763625 0.01520790164 7.099353229e-15 0 2.349972069e-15 - 313 2 13.824 16.32535559 16.314145 0.005605295497 7.206477408e-13 0 2.189359805e-13 - 314 2 27 -21.19450038 -21.209071 0.007285308619 8.524690845e-14 0 2.845872055e-14 - 315 2 21.952 -15.79855366 -15.780524 0.009014829387 3.274910445e-13 0 1.205921936e-13 - 316 2 24.389 -18.99894319 -19.002205 0.001630906437 5.65983876e-14 0 1.916710425e-14 - 317 2 29.791 -22.63208654 -22.620568 0.005759269528 1.223367794e-13 0 3.321417215e-14 - 318 2 15.625 4.078068596 4.096885 0.009408202093 3.980569958e-13 0 1.17267307e-13 - 319 2 10.648 56.26309693 56.26276 0.0001684651718 1.290113748e-12 0 4.90646875e-13 - 320 2 46.656 -22.58881547 -22.585113 0.001851235758 1.064824852e-13 0 4.281760132e-14 - 321 2 50.653 -21.79068496 -21.795501 0.002408021354 7.022325188e-15 0 2.34072021e-15 - 322 2 12.167 33.10655801 33.110078 0.001759994898 2.449948043e-13 0 6.483702464e-14 - 323 2 54.872 -20.88036974 -20.885998 0.002814127848 6.466751305e-15 0 2.081668171e-15 - 324 2 39.304 -23.59816272 -23.601336 0.001586639096 4.922784477e-14 0 1.894780629e-14 - 325 2 42.875 -23.20710182 -23.207313 0.000105591261 1.230696119e-14 0 4.736951572e-15 - 326 2 59.319 -19.89998094 -19.898089 0.0009459702552 2.180966656e-14 0 7.799316748e-15 - 327 2 32.768 -23.4054617 -23.405474 6.148751057e-06 6.022627344e-14 0 2.364775042e-14 - 328 2 17.576 -4.770344063 -4.781324 0.005489968594 5.096189894e-13 0 1.534420739e-13 - 329 2 64 -18.87268499 -18.864936 0.00387449444 4.392402055e-15 0 1.415534356e-15 - 330 2 68.921 -17.81340415 -17.813086 0.0001590760504 4.528839094e-15 0 1.480297366e-15 - 331 2 19.683 -11.18640356 -11.197201 0.005398721194 2.008837354e-13 0 6.569744748e-14 - 332 2 35.937 -23.68093667 -23.696705 0.007884165212 7.912770211e-14 0 2.84170835e-14 + 312 2 74.088 -16.68511706 -16.763625 0.03925396753 2.808666775e-15 0 8.881784197e-16 + 313 2 13.824 16.36897492 16.314145 0.0274149625 9.181960839e-13 0 3.079018522e-13 + 314 2 27 -21.21187321 -21.209071 0.00140110742 6.815283523e-14 0 2.368474948e-14 + 315 2 21.952 -15.77028649 -15.780524 0.005118757155 1.425491777e-13 0 5.477100255e-14 + 316 2 24.389 -19.01259468 -19.002205 0.005194838855 8.350379207e-14 0 2.592370762e-14 + 317 2 29.791 -22.64605006 -22.620568 0.01274102801 7.263540276e-14 0 2.723747154e-14 + 318 2 15.625 4.054805835 4.096885 0.02103958266 1.238995843e-12 0 3.623767952e-13 + 319 2 10.648 56.26548696 56.26276 0.001363478864 5.516348171e-12 0 1.716959908e-12 + 320 2 46.656 -22.58541599 -22.585113 0.0001514940573 4.899493581e-14 0 1.983598471e-14 + 321 2 50.653 -21.79073835 -21.795501 0.002381327165 1.031970068e-14 0 3.552713679e-15 + 322 2 12.167 33.08450331 33.110078 0.01278734337 3.323639124e-13 0 8.526512829e-14 + 323 2 54.872 -20.87706988 -20.885998 0.004464061509 7.064325638e-15 0 2.433238796e-15 + 324 2 39.304 -23.58125163 -23.601336 0.01004218385 4.143140511e-14 0 1.65793305e-14 + 325 2 42.875 -23.20441311 -23.207313 0.0014499456 5.172829197e-14 0 1.894780629e-14 + 326 2 59.319 -19.88594939 -19.898089 0.0060698064 1.073706784e-14 0 4.255854928e-15 + 327 2 32.768 -23.4251645 -23.405474 0.009845249193 2.610700715e-14 0 8.289665251e-15 + 328 2 17.576 -4.795746708 -4.781324 0.00721135418 2.930611958e-13 0 1.071735293e-13 + 329 2 64 -18.8457274 -18.864936 0.009604298412 3.833084184e-15 0 1.258252761e-15 + 330 2 68.921 -17.77479882 -17.813086 0.01914358791 3.662053439e-15 0 1.184237893e-15 + 331 2 19.683 -11.16052557 -11.197201 0.01833771644 1.393336531e-13 0 5.358676466e-14 + 332 2 35.937 -23.68631823 -23.696705 0.005193382818 2.461392239e-14 0 9.473903143e-15 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.06659267 -19.075994 0.002350333282 2.242940035e-13 0 5.36098943e-14 - 334 4 140.608 -34.89905306 -34.873619 0.00635851401 1.010642247e-16 0 1.457893663e-17 - 335 4 97.336 -43.96877955 -43.950003 0.004694138574 2.126246105e-14 0 5.054185566e-15 - 336 4 54.872 -40.97274776 -40.991909 0.004790309081 1.185535763e-13 0 2.872376816e-14 - 337 4 59.319 -43.42171543 -43.453929 0.008053391272 2.296458862e-13 0 6.082426591e-14 - 338 4 103.823 -42.6597099 -42.686077 0.00659177457 1.126693835e-14 0 2.539877025e-15 - 339 4 148.877 -33.23590559 -33.224653 0.002813146279 9.862084554e-17 0 1.423248321e-17 - 340 4 42.875 -26.8470965 -26.862709 0.003903124023 1.228252896e-13 0 3.072946989e-14 - 341 4 195.112 -25.53507107 -25.519883 0.003797016254 2.40907116e-17 0 2.83911759e-18 - 342 4 32.768 3.473579709 3.463071 0.002627177357 3.931265555e-13 0 9.112155475e-14 - 343 4 157.464 -31.59263229 -31.59595 0.0008294271493 2.267291431e-16 0 4.493514618e-17 - 344 4 64 -45.11218345 -45.100466 0.002929361892 8.744726802e-14 0 1.918622277e-14 - 345 4 68.921 -46.08241156 -46.052258 0.007538389436 3.520769013e-14 0 7.745262722e-15 - 346 4 166.375 -29.98928023 -30.001189 0.002977192407 1.872398106e-17 0 2.20664233e-18 - 347 4 216 -22.83820871 -22.8504 0.003047821897 2.702568737e-16 0 5.516376578e-17 - 348 4 35.937 -9.176834259 -9.164691 0.003035814748 4.157079809e-13 0 9.613143614e-14 - 349 4 205.379 -24.16849395 -24.150343 0.004537736731 2.7878918e-16 0 5.687491188e-17 - 350 4 74.088 -46.43538667 -46.426795 0.00214791762 2.95902722e-14 0 6.469467415e-15 - 351 4 175.616 -28.44095349 -28.451145 0.002547877441 7.659143271e-14 0 2.209485934e-14 - 352 4 27 40.34562349 40.341566 0.001014373394 8.677203983e-13 0 2.146350834e-13 - 353 4 29.791 19.60939801 19.617912 0.00212849842 2.92456555e-13 0 7.553779404e-14 - 354 4 185.193 -26.95615297 -26.954384 0.0004422422046 2.650218936e-16 0 5.405833732e-17 - 355 4 79.507 -46.31606323 -46.323696 0.001908191306 3.148631685e-14 0 7.773046049e-15 - 356 4 85.184 -45.85584792 -45.828947 0.006725230708 1.015713192e-13 0 2.73791593e-14 - 357 4 125 -38.18682329 -38.16029 0.006633321989 7.658848958e-15 0 1.812986134e-15 - 358 4 46.656 -32.94315868 -32.919741 0.005854420743 2.730870501e-13 0 6.625169163e-14 - 359 4 110.592 -41.24029859 -41.272675 0.008094103234 4.187006838e-14 0 1.139506022e-14 - 360 4 117.649 -39.7548132 -39.753322 0.0003727992516 9.870333772e-15 0 2.279709731e-15 - 361 4 50.653 -37.57897366 -37.547435 0.007884665601 1.384184361e-13 0 3.493877641e-14 - 362 4 132.651 -36.5583082 -36.52595 0.008089548856 2.885226053e-16 0 5.871940193e-17 - 363 4 91.125 -45.06584934 -45.016087 0.01244058561 1.491422927e-14 0 3.528053257e-15 + 333 4 39.304 -19.05306013 -19.075994 0.005733468451 4.408413042e-13 0 9.403357722e-14 + 334 4 140.608 -34.89181942 -34.873619 0.004550104571 4.205521867e-16 0 7.995930424e-17 + 335 4 97.336 -44.00233081 -43.950003 0.01308195237 1.415232996e-14 0 3.16034264e-15 + 336 4 54.872 -41.09543073 -40.991909 0.02588043152 8.555111775e-14 0 2.113066666e-14 + 337 4 59.319 -43.50775941 -43.453929 0.01345760365 1.271564819e-13 0 2.918043411e-14 + 338 4 103.823 -42.71001322 -42.686077 0.005984056153 8.662687574e-15 0 2.033238291e-15 + 339 4 148.877 -33.23623171 -33.224653 0.002894676947 3.760272681e-15 0 8.828200139e-16 + 340 4 42.875 -26.80205403 -26.862709 0.01516374165 2.367688093e-13 0 5.576442086e-14 + 341 4 195.112 -25.58225558 -25.519883 0.01559314534 9.021233341e-17 0 1.300644336e-17 + 342 4 32.768 3.439112974 3.463071 0.005989506394 3.930877064e-13 0 8.581098794e-14 + 343 4 157.464 -31.61362046 -31.59595 0.004417614868 1.924212144e-15 0 4.524692264e-16 + 344 4 64 -45.0779547 -45.100466 0.005627824292 5.472373328e-14 0 1.295332123e-14 + 345 4 68.921 -46.02881414 -46.052258 0.005860964727 1.17170799e-14 0 2.588328905e-15 + 346 4 166.375 -30.03606118 -30.001189 0.008718044874 2.021501328e-15 0 4.889817521e-16 + 347 4 216 -22.76239183 -22.8504 0.02200204218 1.362657892e-17 0 1.605907726e-18 + 348 4 35.937 -9.17132059 -9.164691 0.001657397395 9.335605084e-13 0 1.959636157e-13 + 349 4 205.379 -24.16544433 -24.150343 0.003775332804 7.126234547e-17 0 9.892218775e-18 + 350 4 74.088 -46.43582521 -46.426795 0.002257552952 4.111390445e-14 0 1.003166541e-14 + 351 4 175.616 -28.50766676 -28.451145 0.01413044051 1.532300669e-14 0 4.243533957e-15 + 352 4 27 40.38767458 40.341566 0.01152714455 1.152275905e-12 0 2.851052558e-13 + 353 4 29.791 19.56248813 19.617912 0.01385596784 1.913277365e-12 0 5.114462095e-13 + 354 4 185.193 -27.02575709 -26.954384 0.01784327272 7.327680688e-17 0 1.026311054e-17 + 355 4 79.507 -46.3711418 -46.323696 0.0118614497 3.760963284e-14 0 9.767365343e-15 + 356 4 85.184 -45.90295967 -45.828947 0.01850316635 4.777396813e-14 0 1.033233938e-14 + 357 4 125 -38.2088673 -38.16029 0.01214432513 1.230604971e-14 0 3.353043138e-15 + 358 4 46.656 -32.88896997 -32.919741 0.007692757204 3.143002556e-13 0 6.911890042e-14 + 359 4 110.592 -41.29854744 -41.272675 0.006468108987 4.280348441e-14 0 1.221890865e-14 + 360 4 117.649 -39.80075561 -39.753322 0.01185840254 7.977033164e-15 0 1.638216837e-15 + 361 4 50.653 -37.5950753 -37.547435 0.01191007619 2.082774854e-13 0 4.787316377e-14 + 362 4 132.651 -36.55944735 -36.52595 0.008374337676 3.607358902e-15 0 8.827652613e-16 + 363 4 91.125 -45.09230604 -45.016087 0.0190547608 1.041675348e-14 0 2.551158559e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 5091938cec..218bbaee87 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723 -Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417 -Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235 -Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031 -Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209 -GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689 -GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519 -Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210 -Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990 -Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 +Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 +Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 +Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 +GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 +GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 +Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 +Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.001918 0.003222 0.064003 0.118266 +All files 363 4224 0.003373 0.006207 0.096395 0.176283 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/dump_dd b/examples/PACKAGES/pod/Ta/dump_dd index a0b3e47342..ead6584951 100644 --- a/examples/PACKAGES/pod/Ta/dump_dd +++ b/examples/PACKAGES/pod/Ta/dump_dd @@ -6,20 +6,20 @@ ITEM: BOX BOUNDS pp pp pp 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] c_dd[66] c_dd[67] c_dd[68] c_dd[69] c_dd[70] c_dd[71] c_dd[72] c_dd[73] c_dd[74] c_dd[75] c_dd[76] c_dd[77] c_dd[78] c_dd[79] c_dd[80] c_dd[81] c_dd[82] c_dd[83] c_dd[84] c_dd[85] c_dd[86] c_dd[87] c_dd[88] c_dd[89] c_dd[90] c_dd[91] c_dd[92] c_dd[93] c_dd[94] c_dd[95] c_dd[96] c_dd[97] c_dd[98] c_dd[99] c_dd[100] c_dd[101] c_dd[102] c_dd[103] c_dd[104] c_dd[105] c_dd[106] c_dd[107] c_dd[108] c_dd[109] c_dd[110] c_dd[111] c_dd[112] c_dd[113] c_dd[114] c_dd[115] c_dd[116] c_dd[117] c_dd[118] c_dd[119] c_dd[120] c_dd[121] c_dd[122] c_dd[123] c_dd[124] c_dd[125] c_dd[126] c_dd[127] c_dd[128] c_dd[129] c_dd[130] c_dd[131] c_dd[132] c_dd[133] c_dd[134] c_dd[135] c_dd[136] c_dd[137] c_dd[138] c_dd[139] c_dd[140] c_dd[141] c_dd[142] c_dd[143] c_dd[144] c_dd[145] c_dd[146] c_dd[147] c_dd[148] c_dd[149] c_dd[150] c_dd[151] c_dd[152] c_dd[153] c_dd[154] c_dd[155] c_dd[156] c_dd[157] c_dd[158] c_dd[159] c_dd[160] c_dd[161] c_dd[162] c_dd[163] c_dd[164] c_dd[165] c_dd[166] c_dd[167] c_dd[168] c_dd[169] c_dd[170] c_dd[171] c_dd[172] c_dd[173] c_dd[174] c_dd[175] c_dd[176] c_dd[177] c_dd[178] c_dd[179] c_dd[180] c_dd[181] c_dd[182] c_dd[183] c_dd[184] c_dd[185] c_dd[186] c_dd[187] c_dd[188] c_dd[189] c_dd[190] c_dd[191] c_dd[192] c_dd[193] c_dd[194] c_dd[195] c_dd[196] c_dd[197] c_dd[198] c_dd[199] c_dd[200] c_dd[201] c_dd[202] c_dd[203] c_dd[204] c_dd[205] c_dd[206] c_dd[207] c_dd[208] c_dd[209] c_dd[210] c_dd[211] c_dd[212] c_dd[213] c_dd[214] c_dd[215] c_dd[216] c_dd[217] c_dd[218] c_dd[219] c_dd[220] c_dd[221] c_dd[222] c_dd[223] c_dd[224] c_dd[225] c_dd[226] c_dd[227] c_dd[228] c_dd[229] c_dd[230] c_dd[231] c_dd[232] c_dd[233] c_dd[234] c_dd[235] c_dd[236] c_dd[237] c_dd[238] c_dd[239] c_dd[240] c_dd[241] c_dd[242] c_dd[243] c_dd[244] c_dd[245] c_dd[246] c_dd[247] c_dd[248] c_dd[249] c_dd[250] c_dd[251] c_dd[252] c_dd[253] c_dd[254] c_dd[255] c_dd[256] c_dd[257] c_dd[258] c_dd[259] c_dd[260] c_dd[261] c_dd[262] c_dd[263] c_dd[264] c_dd[265] c_dd[266] c_dd[267] c_dd[268] c_dd[269] c_dd[270] c_dd[271] c_dd[272] c_dd[273] c_dd[274] c_dd[275] c_dd[276] c_dd[277] c_dd[278] c_dd[279] c_dd[280] c_dd[281] c_dd[282] c_dd[283] c_dd[284] c_dd[285] c_dd[286] c_dd[287] c_dd[288] c_dd[289] c_dd[290] c_dd[291] c_dd[292] c_dd[293] c_dd[294] c_dd[295] c_dd[296] c_dd[297] c_dd[298] c_dd[299] c_dd[300] c_dd[301] c_dd[302] c_dd[303] c_dd[304] c_dd[305] c_dd[306] c_dd[307] c_dd[308] c_dd[309] c_dd[310] c_dd[311] c_dd[312] c_dd[313] c_dd[314] c_dd[315] c_dd[316] c_dd[317] c_dd[318] c_dd[319] c_dd[320] c_dd[321] c_dd[322] c_dd[323] c_dd[324] c_dd[325] c_dd[326] c_dd[327] c_dd[328] c_dd[329] c_dd[330] c_dd[331] c_dd[332] c_dd[333] c_dd[334] c_dd[335] c_dd[336] c_dd[337] c_dd[338] c_dd[339] c_dd[340] c_dd[341] c_dd[342] c_dd[343] c_dd[344] c_dd[345] c_dd[346] c_dd[347] c_dd[348] c_dd[349] c_dd[350] c_dd[351] c_dd[352] c_dd[353] c_dd[354] c_dd[355] c_dd[356] c_dd[357] c_dd[358] c_dd[359] c_dd[360] c_dd[361] c_dd[362] c_dd[363] c_dd[364] c_dd[365] c_dd[366] c_dd[367] c_dd[368] c_dd[369] c_dd[370] c_dd[371] c_dd[372] c_dd[373] c_dd[374] c_dd[375] c_dd[376] c_dd[377] c_dd[378] c_dd[379] c_dd[380] c_dd[381] c_dd[382] c_dd[383] c_dd[384] c_dd[385] c_dd[386] c_dd[387] c_dd[388] c_dd[389] c_dd[390] c_dd[391] c_dd[392] c_dd[393] c_dd[394] c_dd[395] c_dd[396] c_dd[397] c_dd[398] c_dd[399] c_dd[400] c_dd[401] c_dd[402] c_dd[403] c_dd[404] c_dd[405] c_dd[406] c_dd[407] c_dd[408] c_dd[409] c_dd[410] c_dd[411] c_dd[412] c_dd[413] c_dd[414] c_dd[415] c_dd[416] c_dd[417] c_dd[418] c_dd[419] c_dd[420] c_dd[421] c_dd[422] c_dd[423] c_dd[424] c_dd[425] c_dd[426] c_dd[427] c_dd[428] c_dd[429] c_dd[430] c_dd[431] c_dd[432] c_dd[433] c_dd[434] c_dd[435] c_dd[436] c_dd[437] c_dd[438] c_dd[439] c_dd[440] c_dd[441] c_dd[442] c_dd[443] c_dd[444] c_dd[445] c_dd[446] c_dd[447] c_dd[448] c_dd[449] c_dd[450] c_dd[451] c_dd[452] c_dd[453] c_dd[454] c_dd[455] c_dd[456] c_dd[457] c_dd[458] c_dd[459] c_dd[460] c_dd[461] c_dd[462] c_dd[463] c_dd[464] c_dd[465] c_dd[466] c_dd[467] c_dd[468] c_dd[469] c_dd[470] c_dd[471] c_dd[472] c_dd[473] c_dd[474] c_dd[475] c_dd[476] c_dd[477] c_dd[478] c_dd[479] c_dd[480] c_dd[481] c_dd[482] c_dd[483] c_dd[484] c_dd[485] c_dd[486] c_dd[487] c_dd[488] c_dd[489] c_dd[490] c_dd[491] c_dd[492] c_dd[493] c_dd[494] c_dd[495] c_dd[496] c_dd[497] c_dd[498] c_dd[499] c_dd[500] c_dd[501] c_dd[502] c_dd[503] c_dd[504] c_dd[505] c_dd[506] c_dd[507] c_dd[508] c_dd[509] c_dd[510] c_dd[511] c_dd[512] c_dd[513] c_dd[514] c_dd[515] c_dd[516] c_dd[517] c_dd[518] c_dd[519] c_dd[520] c_dd[521] c_dd[522] c_dd[523] c_dd[524] c_dd[525] c_dd[526] c_dd[527] c_dd[528] c_dd[529] c_dd[530] c_dd[531] c_dd[532] c_dd[533] c_dd[534] c_dd[535] c_dd[536] c_dd[537] c_dd[538] c_dd[539] c_dd[540] c_dd[541] c_dd[542] c_dd[543] c_dd[544] c_dd[545] c_dd[546] c_dd[547] c_dd[548] c_dd[549] c_dd[550] c_dd[551] c_dd[552] c_dd[553] c_dd[554] c_dd[555] c_dd[556] c_dd[557] c_dd[558] c_dd[559] c_dd[560] c_dd[561] c_dd[562] c_dd[563] c_dd[564] c_dd[565] c_dd[566] c_dd[567] c_dd[568] c_dd[569] c_dd[570] c_dd[571] c_dd[572] c_dd[573] c_dd[574] c_dd[575] c_dd[576] c_dd[577] c_dd[578] c_dd[579] c_dd[580] c_dd[581] c_dd[582] c_dd[583] c_dd[584] c_dd[585] c_dd[586] c_dd[587] c_dd[588] c_dd[589] c_dd[590] c_dd[591] c_dd[592] c_dd[593] c_dd[594] c_dd[595] c_dd[596] c_dd[597] c_dd[598] c_dd[599] c_dd[600] c_dd[601] c_dd[602] c_dd[603] c_dd[604] c_dd[605] c_dd[606] c_dd[607] c_dd[608] c_dd[609] c_dd[610] c_dd[611] c_dd[612] c_dd[613] c_dd[614] c_dd[615] c_dd[616] c_dd[617] c_dd[618] c_dd[619] c_dd[620] c_dd[621] c_dd[622] c_dd[623] c_dd[624] c_dd[625] c_dd[626] c_dd[627] c_dd[628] c_dd[629] c_dd[630] c_dd[631] c_dd[632] c_dd[633] c_dd[634] c_dd[635] c_dd[636] c_dd[637] c_dd[638] c_dd[639] c_dd[640] c_dd[641] c_dd[642] c_dd[643] c_dd[644] c_dd[645] c_dd[646] c_dd[647] c_dd[648] c_dd[649] c_dd[650] c_dd[651] c_dd[652] c_dd[653] c_dd[654] c_dd[655] c_dd[656] c_dd[657] c_dd[658] c_dd[659] c_dd[660] c_dd[661] c_dd[662] c_dd[663] c_dd[664] c_dd[665] c_dd[666] c_dd[667] c_dd[668] c_dd[669] c_dd[670] c_dd[671] c_dd[672] c_dd[673] c_dd[674] c_dd[675] c_dd[676] c_dd[677] c_dd[678] c_dd[679] c_dd[680] c_dd[681] c_dd[682] c_dd[683] c_dd[684] c_dd[685] c_dd[686] c_dd[687] c_dd[688] c_dd[689] c_dd[690] c_dd[691] c_dd[692] c_dd[693] c_dd[694] c_dd[695] c_dd[696] c_dd[697] c_dd[698] c_dd[699] c_dd[700] c_dd[701] c_dd[702] c_dd[703] c_dd[704] c_dd[705] c_dd[706] c_dd[707] c_dd[708] c_dd[709] c_dd[710] c_dd[711] c_dd[712] c_dd[713] c_dd[714] c_dd[715] c_dd[716] c_dd[717] c_dd[718] c_dd[719] c_dd[720] c_dd[721] c_dd[722] c_dd[723] c_dd[724] c_dd[725] c_dd[726] c_dd[727] c_dd[728] c_dd[729] c_dd[730] c_dd[731] c_dd[732] c_dd[733] c_dd[734] c_dd[735] c_dd[736] c_dd[737] c_dd[738] c_dd[739] c_dd[740] c_dd[741] c_dd[742] c_dd[743] c_dd[744] c_dd[745] c_dd[746] c_dd[747] c_dd[748] c_dd[749] c_dd[750] c_dd[751] c_dd[752] c_dd[753] c_dd[754] c_dd[755] c_dd[756] c_dd[757] c_dd[758] c_dd[759] c_dd[760] c_dd[761] c_dd[762] c_dd[763] c_dd[764] c_dd[765] c_dd[766] c_dd[767] c_dd[768] c_dd[769] c_dd[770] c_dd[771] c_dd[772] c_dd[773] c_dd[774] c_dd[775] c_dd[776] c_dd[777] c_dd[778] c_dd[779] c_dd[780] c_dd[781] c_dd[782] c_dd[783] c_dd[784] c_dd[785] c_dd[786] c_dd[787] c_dd[788] c_dd[789] c_dd[790] c_dd[791] c_dd[792] c_dd[793] c_dd[794] c_dd[795] c_dd[796] c_dd[797] c_dd[798] c_dd[799] c_dd[800] c_dd[801] c_dd[802] c_dd[803] c_dd[804] c_dd[805] c_dd[806] c_dd[807] c_dd[808] c_dd[809] c_dd[810] c_dd[811] c_dd[812] c_dd[813] c_dd[814] c_dd[815] c_dd[816] c_dd[817] c_dd[818] c_dd[819] c_dd[820] c_dd[821] c_dd[822] c_dd[823] c_dd[824] c_dd[825] c_dd[826] c_dd[827] c_dd[828] c_dd[829] c_dd[830] c_dd[831] c_dd[832] c_dd[833] c_dd[834] c_dd[835] c_dd[836] c_dd[837] c_dd[838] c_dd[839] c_dd[840] c_dd[841] c_dd[842] c_dd[843] c_dd[844] c_dd[845] c_dd[846] c_dd[847] c_dd[848] c_dd[849] c_dd[850] c_dd[851] c_dd[852] c_dd[853] c_dd[854] c_dd[855] c_dd[856] c_dd[857] c_dd[858] c_dd[859] c_dd[860] c_dd[861] c_dd[862] c_dd[863] c_dd[864] c_dd[865] c_dd[866] c_dd[867] c_dd[868] c_dd[869] c_dd[870] c_dd[871] c_dd[872] c_dd[873] c_dd[874] c_dd[875] c_dd[876] c_dd[877] c_dd[878] c_dd[879] c_dd[880] c_dd[881] c_dd[882] c_dd[883] c_dd[884] c_dd[885] c_dd[886] c_dd[887] c_dd[888] c_dd[889] c_dd[890] c_dd[891] c_dd[892] c_dd[893] c_dd[894] c_dd[895] c_dd[896] c_dd[897] c_dd[898] c_dd[899] c_dd[900] c_dd[901] c_dd[902] c_dd[903] c_dd[904] c_dd[905] c_dd[906] c_dd[907] c_dd[908] c_dd[909] c_dd[910] c_dd[911] c_dd[912] c_dd[913] c_dd[914] c_dd[915] c_dd[916] c_dd[917] c_dd[918] c_dd[919] c_dd[920] c_dd[921] c_dd[922] c_dd[923] c_dd[924] c_dd[925] c_dd[926] c_dd[927] c_dd[928] c_dd[929] c_dd[930] c_dd[931] c_dd[932] c_dd[933] c_dd[934] c_dd[935] c_dd[936] c_dd[937] c_dd[938] c_dd[939] c_dd[940] c_dd[941] c_dd[942] c_dd[943] c_dd[944] c_dd[945] c_dd[946] c_dd[947] c_dd[948] c_dd[949] c_dd[950] c_dd[951] c_dd[952] c_dd[953] c_dd[954] c_dd[955] c_dd[956] c_dd[957] c_dd[958] c_dd[959] c_dd[960] c_dd[961] c_dd[962] c_dd[963] c_dd[964] c_dd[965] c_dd[966] c_dd[967] c_dd[968] c_dd[969] c_dd[970] c_dd[971] c_dd[972] c_dd[973] c_dd[974] c_dd[975] c_dd[976] c_dd[977] c_dd[978] c_dd[979] c_dd[980] c_dd[981] c_dd[982] c_dd[983] c_dd[984] c_dd[985] c_dd[986] c_dd[987] c_dd[988] c_dd[989] c_dd[990] c_dd[991] c_dd[992] c_dd[993] c_dd[994] c_dd[995] c_dd[996] c_dd[997] c_dd[998] c_dd[999] c_dd[1000] c_dd[1001] c_dd[1002] c_dd[1003] c_dd[1004] c_dd[1005] c_dd[1006] c_dd[1007] c_dd[1008] c_dd[1009] c_dd[1010] c_dd[1011] c_dd[1012] c_dd[1013] c_dd[1014] c_dd[1015] c_dd[1016] c_dd[1017] c_dd[1018] c_dd[1019] c_dd[1020] c_dd[1021] c_dd[1022] c_dd[1023] c_dd[1024] c_dd[1025] c_dd[1026] c_dd[1027] c_dd[1028] c_dd[1029] c_dd[1030] c_dd[1031] c_dd[1032] c_dd[1033] c_dd[1034] c_dd[1035] c_dd[1036] c_dd[1037] c_dd[1038] c_dd[1039] c_dd[1040] c_dd[1041] c_dd[1042] c_dd[1043] c_dd[1044] c_dd[1045] c_dd[1046] c_dd[1047] c_dd[1048] c_dd[1049] c_dd[1050] c_dd[1051] c_dd[1052] c_dd[1053] c_dd[1054] c_dd[1055] c_dd[1056] c_dd[1057] c_dd[1058] c_dd[1059] c_dd[1060] c_dd[1061] c_dd[1062] c_dd[1063] c_dd[1064] c_dd[1065] c_dd[1066] c_dd[1067] c_dd[1068] c_dd[1069] c_dd[1070] c_dd[1071] c_dd[1072] c_dd[1073] c_dd[1074] c_dd[1075] c_dd[1076] c_dd[1077] c_dd[1078] c_dd[1079] c_dd[1080] c_dd[1081] c_dd[1082] c_dd[1083] c_dd[1084] c_dd[1085] c_dd[1086] c_dd[1087] c_dd[1088] c_dd[1089] c_dd[1090] c_dd[1091] c_dd[1092] c_dd[1093] c_dd[1094] c_dd[1095] c_dd[1096] c_dd[1097] c_dd[1098] c_dd[1099] c_dd[1100] c_dd[1101] c_dd[1102] c_dd[1103] c_dd[1104] c_dd[1105] c_dd[1106] c_dd[1107] c_dd[1108] c_dd[1109] c_dd[1110] c_dd[1111] c_dd[1112] c_dd[1113] c_dd[1114] c_dd[1115] c_dd[1116] c_dd[1117] c_dd[1118] c_dd[1119] c_dd[1120] c_dd[1121] c_dd[1122] c_dd[1123] c_dd[1124] c_dd[1125] c_dd[1126] c_dd[1127] c_dd[1128] c_dd[1129] c_dd[1130] c_dd[1131] c_dd[1132] c_dd[1133] c_dd[1134] c_dd[1135] c_dd[1136] c_dd[1137] c_dd[1138] c_dd[1139] c_dd[1140] c_dd[1141] c_dd[1142] c_dd[1143] c_dd[1144] c_dd[1145] c_dd[1146] c_dd[1147] c_dd[1148] c_dd[1149] c_dd[1150] c_dd[1151] c_dd[1152] c_dd[1153] c_dd[1154] c_dd[1155] c_dd[1156] c_dd[1157] c_dd[1158] c_dd[1159] c_dd[1160] c_dd[1161] c_dd[1162] c_dd[1163] c_dd[1164] c_dd[1165] c_dd[1166] c_dd[1167] c_dd[1168] c_dd[1169] c_dd[1170] c_dd[1171] c_dd[1172] c_dd[1173] c_dd[1174] c_dd[1175] c_dd[1176] c_dd[1177] c_dd[1178] c_dd[1179] c_dd[1180] c_dd[1181] c_dd[1182] c_dd[1183] c_dd[1184] c_dd[1185] c_dd[1186] c_dd[1187] c_dd[1188] c_dd[1189] c_dd[1190] c_dd[1191] c_dd[1192] c_dd[1193] c_dd[1194] c_dd[1195] c_dd[1196] c_dd[1197] c_dd[1198] c_dd[1199] c_dd[1200] c_dd[1201] c_dd[1202] c_dd[1203] c_dd[1204] c_dd[1205] c_dd[1206] c_dd[1207] c_dd[1208] c_dd[1209] c_dd[1210] c_dd[1211] c_dd[1212] c_dd[1213] c_dd[1214] c_dd[1215] c_dd[1216] c_dd[1217] c_dd[1218] c_dd[1219] c_dd[1220] c_dd[1221] c_dd[1222] c_dd[1223] c_dd[1224] c_dd[1225] c_dd[1226] c_dd[1227] c_dd[1228] c_dd[1229] c_dd[1230] c_dd[1231] c_dd[1232] c_dd[1233] c_dd[1234] c_dd[1235] c_dd[1236] c_dd[1237] c_dd[1238] c_dd[1239] c_dd[1240] c_dd[1241] c_dd[1242] c_dd[1243] c_dd[1244] c_dd[1245] c_dd[1246] c_dd[1247] c_dd[1248] c_dd[1249] c_dd[1250] c_dd[1251] c_dd[1252] c_dd[1253] c_dd[1254] c_dd[1255] c_dd[1256] c_dd[1257] c_dd[1258] c_dd[1259] c_dd[1260] c_dd[1261] c_dd[1262] c_dd[1263] c_dd[1264] c_dd[1265] c_dd[1266] c_dd[1267] c_dd[1268] c_dd[1269] c_dd[1270] c_dd[1271] c_dd[1272] c_dd[1273] c_dd[1274] c_dd[1275] c_dd[1276] c_dd[1277] c_dd[1278] c_dd[1279] c_dd[1280] c_dd[1281] c_dd[1282] c_dd[1283] c_dd[1284] c_dd[1285] c_dd[1286] c_dd[1287] c_dd[1288] c_dd[1289] c_dd[1290] c_dd[1291] c_dd[1292] c_dd[1293] c_dd[1294] c_dd[1295] c_dd[1296] c_dd[1297] c_dd[1298] c_dd[1299] c_dd[1300] c_dd[1301] c_dd[1302] c_dd[1303] c_dd[1304] c_dd[1305] c_dd[1306] c_dd[1307] c_dd[1308] c_dd[1309] c_dd[1310] c_dd[1311] c_dd[1312] c_dd[1313] c_dd[1314] c_dd[1315] c_dd[1316] c_dd[1317] c_dd[1318] c_dd[1319] c_dd[1320] c_dd[1321] c_dd[1322] c_dd[1323] c_dd[1324] c_dd[1325] c_dd[1326] c_dd[1327] c_dd[1328] c_dd[1329] c_dd[1330] c_dd[1331] c_dd[1332] c_dd[1333] c_dd[1334] c_dd[1335] c_dd[1336] c_dd[1337] c_dd[1338] c_dd[1339] c_dd[1340] c_dd[1341] c_dd[1342] c_dd[1343] c_dd[1344] c_dd[1345] c_dd[1346] c_dd[1347] c_dd[1348] c_dd[1349] c_dd[1350] c_dd[1351] c_dd[1352] c_dd[1353] c_dd[1354] c_dd[1355] c_dd[1356] c_dd[1357] c_dd[1358] c_dd[1359] c_dd[1360] c_dd[1361] c_dd[1362] c_dd[1363] c_dd[1364] c_dd[1365] c_dd[1366] c_dd[1367] c_dd[1368] c_dd[1369] c_dd[1370] c_dd[1371] c_dd[1372] c_dd[1373] c_dd[1374] c_dd[1375] c_dd[1376] c_dd[1377] c_dd[1378] c_dd[1379] c_dd[1380] c_dd[1381] c_dd[1382] c_dd[1383] c_dd[1384] c_dd[1385] c_dd[1386] c_dd[1387] c_dd[1388] c_dd[1389] c_dd[1390] c_dd[1391] c_dd[1392] c_dd[1393] c_dd[1394] c_dd[1395] c_dd[1396] c_dd[1397] c_dd[1398] c_dd[1399] c_dd[1400] c_dd[1401] c_dd[1402] c_dd[1403] c_dd[1404] c_dd[1405] c_dd[1406] c_dd[1407] c_dd[1408] c_dd[1409] c_dd[1410] c_dd[1411] c_dd[1412] c_dd[1413] c_dd[1414] c_dd[1415] c_dd[1416] c_dd[1417] c_dd[1418] c_dd[1419] c_dd[1420] c_dd[1421] c_dd[1422] c_dd[1423] c_dd[1424] c_dd[1425] c_dd[1426] c_dd[1427] c_dd[1428] c_dd[1429] c_dd[1430] c_dd[1431] c_dd[1432] c_dd[1433] c_dd[1434] c_dd[1435] c_dd[1436] c_dd[1437] c_dd[1438] c_dd[1439] c_dd[1440] c_dd[1441] c_dd[1442] c_dd[1443] c_dd[1444] c_dd[1445] c_dd[1446] c_dd[1447] c_dd[1448] c_dd[1449] c_dd[1450] c_dd[1451] c_dd[1452] c_dd[1453] c_dd[1454] c_dd[1455] c_dd[1456] c_dd[1457] c_dd[1458] c_dd[1459] c_dd[1460] c_dd[1461] c_dd[1462] c_dd[1463] c_dd[1464] c_dd[1465] c_dd[1466] c_dd[1467] c_dd[1468] c_dd[1469] c_dd[1470] c_dd[1471] c_dd[1472] c_dd[1473] c_dd[1474] c_dd[1475] c_dd[1476] c_dd[1477] c_dd[1478] c_dd[1479] c_dd[1480] c_dd[1481] c_dd[1482] c_dd[1483] c_dd[1484] c_dd[1485] c_dd[1486] c_dd[1487] c_dd[1488] c_dd[1489] c_dd[1490] c_dd[1491] c_dd[1492] c_dd[1493] c_dd[1494] c_dd[1495] c_dd[1496] c_dd[1497] c_dd[1498] c_dd[1499] c_dd[1500] c_dd[1501] c_dd[1502] c_dd[1503] c_dd[1504] c_dd[1505] c_dd[1506] c_dd[1507] c_dd[1508] c_dd[1509] c_dd[1510] c_dd[1511] c_dd[1512] c_dd[1513] c_dd[1514] c_dd[1515] c_dd[1516] c_dd[1517] c_dd[1518] c_dd[1519] c_dd[1520] c_dd[1521] c_dd[1522] c_dd[1523] c_dd[1524] c_dd[1525] c_dd[1526] c_dd[1527] c_dd[1528] c_dd[1529] c_dd[1530] c_dd[1531] c_dd[1532] c_dd[1533] c_dd[1534] c_dd[1535] c_dd[1536] c_dd[1537] c_dd[1538] c_dd[1539] c_dd[1540] c_dd[1541] c_dd[1542] c_dd[1543] c_dd[1544] c_dd[1545] c_dd[1546] c_dd[1547] c_dd[1548] c_dd[1549] c_dd[1550] c_dd[1551] c_dd[1552] c_dd[1553] c_dd[1554] c_dd[1555] c_dd[1556] c_dd[1557] c_dd[1558] c_dd[1559] c_dd[1560] c_dd[1561] c_dd[1562] c_dd[1563] c_dd[1564] c_dd[1565] c_dd[1566] c_dd[1567] c_dd[1568] c_dd[1569] c_dd[1570] c_dd[1571] c_dd[1572] c_dd[1573] c_dd[1574] c_dd[1575] c_dd[1576] c_dd[1577] c_dd[1578] c_dd[1579] c_dd[1580] c_dd[1581] c_dd[1582] c_dd[1583] c_dd[1584] c_dd[1585] c_dd[1586] c_dd[1587] c_dd[1588] c_dd[1589] c_dd[1590] c_dd[1591] c_dd[1592] c_dd[1593] c_dd[1594] c_dd[1595] c_dd[1596] c_dd[1597] c_dd[1598] c_dd[1599] c_dd[1600] c_dd[1601] c_dd[1602] c_dd[1603] c_dd[1604] c_dd[1605] c_dd[1606] c_dd[1607] c_dd[1608] c_dd[1609] c_dd[1610] c_dd[1611] c_dd[1612] c_dd[1613] c_dd[1614] c_dd[1615] c_dd[1616] c_dd[1617] c_dd[1618] c_dd[1619] c_dd[1620] c_dd[1621] c_dd[1622] c_dd[1623] c_dd[1624] c_dd[1625] c_dd[1626] c_dd[1627] c_dd[1628] c_dd[1629] c_dd[1630] c_dd[1631] c_dd[1632] c_dd[1633] c_dd[1634] c_dd[1635] c_dd[1636] c_dd[1637] c_dd[1638] c_dd[1639] c_dd[1640] c_dd[1641] c_dd[1642] c_dd[1643] c_dd[1644] c_dd[1645] c_dd[1646] c_dd[1647] c_dd[1648] c_dd[1649] c_dd[1650] c_dd[1651] c_dd[1652] c_dd[1653] c_dd[1654] c_dd[1655] c_dd[1656] c_dd[1657] c_dd[1658] c_dd[1659] c_dd[1660] c_dd[1661] c_dd[1662] c_dd[1663] c_dd[1664] c_dd[1665] c_dd[1666] c_dd[1667] c_dd[1668] c_dd[1669] c_dd[1670] c_dd[1671] c_dd[1672] c_dd[1673] c_dd[1674] c_dd[1675] c_dd[1676] c_dd[1677] c_dd[1678] c_dd[1679] c_dd[1680] c_dd[1681] c_dd[1682] c_dd[1683] c_dd[1684] c_dd[1685] c_dd[1686] c_dd[1687] c_dd[1688] c_dd[1689] c_dd[1690] c_dd[1691] c_dd[1692] c_dd[1693] c_dd[1694] c_dd[1695] c_dd[1696] c_dd[1697] c_dd[1698] c_dd[1699] c_dd[1700] c_dd[1701] c_dd[1702] c_dd[1703] c_dd[1704] c_dd[1705] c_dd[1706] c_dd[1707] c_dd[1708] c_dd[1709] c_dd[1710] c_dd[1711] c_dd[1712] c_dd[1713] c_dd[1714] c_dd[1715] c_dd[1716] c_dd[1717] c_dd[1718] c_dd[1719] c_dd[1720] c_dd[1721] c_dd[1722] c_dd[1723] c_dd[1724] c_dd[1725] c_dd[1726] c_dd[1727] c_dd[1728] c_dd[1729] c_dd[1730] c_dd[1731] c_dd[1732] c_dd[1733] c_dd[1734] c_dd[1735] c_dd[1736] c_dd[1737] c_dd[1738] c_dd[1739] c_dd[1740] c_dd[1741] c_dd[1742] c_dd[1743] c_dd[1744] c_dd[1745] c_dd[1746] c_dd[1747] c_dd[1748] c_dd[1749] c_dd[1750] c_dd[1751] c_dd[1752] c_dd[1753] c_dd[1754] c_dd[1755] c_dd[1756] c_dd[1757] c_dd[1758] c_dd[1759] c_dd[1760] c_dd[1761] c_dd[1762] c_dd[1763] c_dd[1764] c_dd[1765] c_dd[1766] c_dd[1767] c_dd[1768] c_dd[1769] c_dd[1770] c_dd[1771] c_dd[1772] c_dd[1773] c_dd[1774] c_dd[1775] c_dd[1776] c_dd[1777] c_dd[1778] c_dd[1779] c_dd[1780] c_dd[1781] c_dd[1782] c_dd[1783] c_dd[1784] c_dd[1785] c_dd[1786] c_dd[1787] c_dd[1788] c_dd[1789] c_dd[1790] c_dd[1791] c_dd[1792] c_dd[1793] c_dd[1794] c_dd[1795] c_dd[1796] c_dd[1797] c_dd[1798] c_dd[1799] c_dd[1800] c_dd[1801] c_dd[1802] c_dd[1803] c_dd[1804] c_dd[1805] c_dd[1806] c_dd[1807] c_dd[1808] c_dd[1809] c_dd[1810] c_dd[1811] c_dd[1812] c_dd[1813] c_dd[1814] c_dd[1815] c_dd[1816] c_dd[1817] c_dd[1818] c_dd[1819] c_dd[1820] c_dd[1821] c_dd[1822] c_dd[1823] c_dd[1824] c_dd[1825] c_dd[1826] c_dd[1827] c_dd[1828] c_dd[1829] c_dd[1830] c_dd[1831] c_dd[1832] c_dd[1833] c_dd[1834] c_dd[1835] c_dd[1836] c_dd[1837] c_dd[1838] c_dd[1839] c_dd[1840] c_dd[1841] c_dd[1842] c_dd[1843] c_dd[1844] c_dd[1845] c_dd[1846] c_dd[1847] c_dd[1848] c_dd[1849] c_dd[1850] c_dd[1851] c_dd[1852] c_dd[1853] c_dd[1854] c_dd[1855] c_dd[1856] c_dd[1857] c_dd[1858] c_dd[1859] c_dd[1860] c_dd[1861] c_dd[1862] c_dd[1863] c_dd[1864] c_dd[1865] c_dd[1866] c_dd[1867] c_dd[1868] c_dd[1869] c_dd[1870] c_dd[1871] c_dd[1872] c_dd[1873] c_dd[1874] c_dd[1875] c_dd[1876] c_dd[1877] c_dd[1878] c_dd[1879] c_dd[1880] c_dd[1881] c_dd[1882] c_dd[1883] c_dd[1884] c_dd[1885] c_dd[1886] c_dd[1887] c_dd[1888] c_dd[1889] c_dd[1890] c_dd[1891] c_dd[1892] c_dd[1893] c_dd[1894] c_dd[1895] c_dd[1896] c_dd[1897] c_dd[1898] c_dd[1899] c_dd[1900] c_dd[1901] c_dd[1902] c_dd[1903] c_dd[1904] c_dd[1905] c_dd[1906] c_dd[1907] c_dd[1908] c_dd[1909] c_dd[1910] c_dd[1911] c_dd[1912] c_dd[1913] c_dd[1914] c_dd[1915] c_dd[1916] c_dd[1917] c_dd[1918] c_dd[1919] c_dd[1920] c_dd[1921] c_dd[1922] c_dd[1923] c_dd[1924] c_dd[1925] c_dd[1926] c_dd[1927] c_dd[1928] c_dd[1929] c_dd[1930] c_dd[1931] c_dd[1932] c_dd[1933] c_dd[1934] c_dd[1935] c_dd[1936] c_dd[1937] c_dd[1938] c_dd[1939] c_dd[1940] c_dd[1941] c_dd[1942] c_dd[1943] c_dd[1944] c_dd[1945] c_dd[1946] c_dd[1947] c_dd[1948] c_dd[1949] c_dd[1950] c_dd[1951] c_dd[1952] c_dd[1953] c_dd[1954] c_dd[1955] c_dd[1956] c_dd[1957] c_dd[1958] c_dd[1959] c_dd[1960] c_dd[1961] c_dd[1962] c_dd[1963] c_dd[1964] c_dd[1965] c_dd[1966] c_dd[1967] c_dd[1968] c_dd[1969] c_dd[1970] c_dd[1971] c_dd[1972] c_dd[1973] c_dd[1974] c_dd[1975] c_dd[1976] c_dd[1977] c_dd[1978] c_dd[1979] c_dd[1980] c_dd[1981] c_dd[1982] c_dd[1983] c_dd[1984] c_dd[1985] c_dd[1986] c_dd[1987] c_dd[1988] c_dd[1989] c_dd[1990] c_dd[1991] c_dd[1992] c_dd[1993] c_dd[1994] c_dd[1995] c_dd[1996] c_dd[1997] c_dd[1998] c_dd[1999] c_dd[2000] c_dd[2001] c_dd[2002] c_dd[2003] c_dd[2004] c_dd[2005] c_dd[2006] c_dd[2007] c_dd[2008] c_dd[2009] c_dd[2010] c_dd[2011] c_dd[2012] c_dd[2013] c_dd[2014] c_dd[2015] c_dd[2016] c_dd[2017] c_dd[2018] c_dd[2019] c_dd[2020] c_dd[2021] c_dd[2022] c_dd[2023] c_dd[2024] c_dd[2025] c_dd[2026] c_dd[2027] c_dd[2028] c_dd[2029] c_dd[2030] c_dd[2031] c_dd[2032] c_dd[2033] c_dd[2034] c_dd[2035] c_dd[2036] c_dd[2037] c_dd[2038] c_dd[2039] c_dd[2040] c_dd[2041] c_dd[2042] c_dd[2043] c_dd[2044] c_dd[2045] c_dd[2046] c_dd[2047] c_dd[2048] c_dd[2049] c_dd[2050] c_dd[2051] c_dd[2052] c_dd[2053] c_dd[2054] c_dd[2055] c_dd[2056] c_dd[2057] c_dd[2058] c_dd[2059] c_dd[2060] c_dd[2061] c_dd[2062] c_dd[2063] c_dd[2064] c_dd[2065] c_dd[2066] c_dd[2067] c_dd[2068] c_dd[2069] c_dd[2070] c_dd[2071] c_dd[2072] c_dd[2073] c_dd[2074] c_dd[2075] c_dd[2076] c_dd[2077] c_dd[2078] c_dd[2079] c_dd[2080] c_dd[2081] c_dd[2082] c_dd[2083] c_dd[2084] c_dd[2085] c_dd[2086] c_dd[2087] c_dd[2088] c_dd[2089] c_dd[2090] c_dd[2091] c_dd[2092] c_dd[2093] c_dd[2094] c_dd[2095] c_dd[2096] c_dd[2097] c_dd[2098] c_dd[2099] c_dd[2100] c_dd[2101] c_dd[2102] c_dd[2103] c_dd[2104] c_dd[2105] c_dd[2106] c_dd[2107] c_dd[2108] c_dd[2109] c_dd[2110] c_dd[2111] c_dd[2112] c_dd[2113] c_dd[2114] c_dd[2115] c_dd[2116] c_dd[2117] c_dd[2118] c_dd[2119] c_dd[2120] c_dd[2121] c_dd[2122] c_dd[2123] c_dd[2124] c_dd[2125] c_dd[2126] c_dd[2127] c_dd[2128] c_dd[2129] c_dd[2130] c_dd[2131] c_dd[2132] c_dd[2133] c_dd[2134] c_dd[2135] c_dd[2136] c_dd[2137] c_dd[2138] c_dd[2139] c_dd[2140] c_dd[2141] c_dd[2142] c_dd[2143] c_dd[2144] c_dd[2145] c_dd[2146] c_dd[2147] c_dd[2148] c_dd[2149] c_dd[2150] c_dd[2151] c_dd[2152] c_dd[2153] c_dd[2154] c_dd[2155] c_dd[2156] c_dd[2157] c_dd[2158] c_dd[2159] c_dd[2160] c_dd[2161] c_dd[2162] c_dd[2163] c_dd[2164] c_dd[2165] c_dd[2166] c_dd[2167] c_dd[2168] c_dd[2169] c_dd[2170] c_dd[2171] c_dd[2172] c_dd[2173] c_dd[2174] c_dd[2175] c_dd[2176] c_dd[2177] c_dd[2178] c_dd[2179] c_dd[2180] c_dd[2181] c_dd[2182] c_dd[2183] c_dd[2184] c_dd[2185] c_dd[2186] c_dd[2187] c_dd[2188] c_dd[2189] c_dd[2190] c_dd[2191] c_dd[2192] c_dd[2193] c_dd[2194] c_dd[2195] c_dd[2196] c_dd[2197] c_dd[2198] c_dd[2199] c_dd[2200] c_dd[2201] c_dd[2202] c_dd[2203] c_dd[2204] c_dd[2205] c_dd[2206] c_dd[2207] c_dd[2208] c_dd[2209] c_dd[2210] c_dd[2211] c_dd[2212] c_dd[2213] c_dd[2214] c_dd[2215] c_dd[2216] c_dd[2217] c_dd[2218] c_dd[2219] c_dd[2220] c_dd[2221] c_dd[2222] c_dd[2223] c_dd[2224] c_dd[2225] c_dd[2226] c_dd[2227] c_dd[2228] c_dd[2229] c_dd[2230] c_dd[2231] c_dd[2232] c_dd[2233] c_dd[2234] c_dd[2235] c_dd[2236] c_dd[2237] c_dd[2238] c_dd[2239] c_dd[2240] c_dd[2241] c_dd[2242] c_dd[2243] c_dd[2244] c_dd[2245] c_dd[2246] c_dd[2247] c_dd[2248] c_dd[2249] c_dd[2250] c_dd[2251] c_dd[2252] c_dd[2253] c_dd[2254] c_dd[2255] c_dd[2256] c_dd[2257] c_dd[2258] c_dd[2259] c_dd[2260] c_dd[2261] c_dd[2262] c_dd[2263] c_dd[2264] c_dd[2265] c_dd[2266] c_dd[2267] c_dd[2268] c_dd[2269] c_dd[2270] c_dd[2271] c_dd[2272] c_dd[2273] c_dd[2274] c_dd[2275] c_dd[2276] c_dd[2277] c_dd[2278] c_dd[2279] c_dd[2280] c_dd[2281] c_dd[2282] c_dd[2283] c_dd[2284] c_dd[2285] c_dd[2286] c_dd[2287] c_dd[2288] c_dd[2289] c_dd[2290] c_dd[2291] c_dd[2292] c_dd[2293] c_dd[2294] c_dd[2295] c_dd[2296] c_dd[2297] c_dd[2298] c_dd[2299] c_dd[2300] c_dd[2301] c_dd[2302] c_dd[2303] c_dd[2304] c_dd[2305] c_dd[2306] c_dd[2307] c_dd[2308] c_dd[2309] c_dd[2310] c_dd[2311] c_dd[2312] c_dd[2313] c_dd[2314] c_dd[2315] c_dd[2316] c_dd[2317] c_dd[2318] c_dd[2319] c_dd[2320] c_dd[2321] c_dd[2322] c_dd[2323] c_dd[2324] c_dd[2325] c_dd[2326] c_dd[2327] c_dd[2328] c_dd[2329] c_dd[2330] c_dd[2331] c_dd[2332] c_dd[2333] c_dd[2334] c_dd[2335] c_dd[2336] c_dd[2337] c_dd[2338] c_dd[2339] c_dd[2340] c_dd[2341] c_dd[2342] c_dd[2343] c_dd[2344] c_dd[2345] c_dd[2346] c_dd[2347] c_dd[2348] c_dd[2349] c_dd[2350] c_dd[2351] c_dd[2352] c_dd[2353] c_dd[2354] c_dd[2355] c_dd[2356] c_dd[2357] c_dd[2358] c_dd[2359] c_dd[2360] c_dd[2361] c_dd[2362] c_dd[2363] c_dd[2364] c_dd[2365] c_dd[2366] c_dd[2367] c_dd[2368] c_dd[2369] c_dd[2370] c_dd[2371] c_dd[2372] c_dd[2373] c_dd[2374] c_dd[2375] c_dd[2376] c_dd[2377] c_dd[2378] c_dd[2379] c_dd[2380] c_dd[2381] c_dd[2382] c_dd[2383] c_dd[2384] c_dd[2385] c_dd[2386] c_dd[2387] c_dd[2388] c_dd[2389] c_dd[2390] c_dd[2391] c_dd[2392] c_dd[2393] c_dd[2394] c_dd[2395] c_dd[2396] c_dd[2397] c_dd[2398] c_dd[2399] c_dd[2400] c_dd[2401] c_dd[2402] c_dd[2403] c_dd[2404] c_dd[2405] c_dd[2406] c_dd[2407] c_dd[2408] c_dd[2409] c_dd[2410] c_dd[2411] c_dd[2412] c_dd[2413] c_dd[2414] c_dd[2415] c_dd[2416] c_dd[2417] c_dd[2418] c_dd[2419] c_dd[2420] c_dd[2421] c_dd[2422] c_dd[2423] c_dd[2424] c_dd[2425] c_dd[2426] c_dd[2427] c_dd[2428] c_dd[2429] c_dd[2430] c_dd[2431] c_dd[2432] c_dd[2433] c_dd[2434] c_dd[2435] c_dd[2436] c_dd[2437] c_dd[2438] c_dd[2439] c_dd[2440] c_dd[2441] c_dd[2442] c_dd[2443] c_dd[2444] c_dd[2445] c_dd[2446] c_dd[2447] c_dd[2448] c_dd[2449] c_dd[2450] c_dd[2451] c_dd[2452] c_dd[2453] c_dd[2454] c_dd[2455] c_dd[2456] c_dd[2457] c_dd[2458] c_dd[2459] c_dd[2460] c_dd[2461] c_dd[2462] c_dd[2463] c_dd[2464] c_dd[2465] c_dd[2466] c_dd[2467] c_dd[2468] c_dd[2469] c_dd[2470] c_dd[2471] c_dd[2472] c_dd[2473] c_dd[2474] c_dd[2475] c_dd[2476] c_dd[2477] c_dd[2478] c_dd[2479] c_dd[2480] c_dd[2481] c_dd[2482] c_dd[2483] c_dd[2484] c_dd[2485] c_dd[2486] c_dd[2487] c_dd[2488] c_dd[2489] c_dd[2490] c_dd[2491] c_dd[2492] c_dd[2493] c_dd[2494] c_dd[2495] c_dd[2496] c_dd[2497] c_dd[2498] c_dd[2499] c_dd[2500] c_dd[2501] c_dd[2502] c_dd[2503] c_dd[2504] c_dd[2505] c_dd[2506] c_dd[2507] c_dd[2508] c_dd[2509] c_dd[2510] c_dd[2511] c_dd[2512] c_dd[2513] c_dd[2514] c_dd[2515] c_dd[2516] c_dd[2517] c_dd[2518] c_dd[2519] c_dd[2520] c_dd[2521] c_dd[2522] c_dd[2523] c_dd[2524] c_dd[2525] c_dd[2526] c_dd[2527] c_dd[2528] c_dd[2529] c_dd[2530] c_dd[2531] c_dd[2532] c_dd[2533] c_dd[2534] c_dd[2535] c_dd[2536] c_dd[2537] c_dd[2538] c_dd[2539] c_dd[2540] c_dd[2541] c_dd[2542] c_dd[2543] c_dd[2544] c_dd[2545] c_dd[2546] c_dd[2547] c_dd[2548] c_dd[2549] c_dd[2550] c_dd[2551] c_dd[2552] c_dd[2553] c_dd[2554] c_dd[2555] c_dd[2556] c_dd[2557] c_dd[2558] c_dd[2559] c_dd[2560] c_dd[2561] c_dd[2562] c_dd[2563] c_dd[2564] c_dd[2565] c_dd[2566] c_dd[2567] c_dd[2568] c_dd[2569] c_dd[2570] c_dd[2571] c_dd[2572] c_dd[2573] c_dd[2574] c_dd[2575] c_dd[2576] c_dd[2577] c_dd[2578] c_dd[2579] c_dd[2580] c_dd[2581] c_dd[2582] c_dd[2583] c_dd[2584] c_dd[2585] c_dd[2586] c_dd[2587] c_dd[2588] c_dd[2589] c_dd[2590] c_dd[2591] c_dd[2592] c_dd[2593] c_dd[2594] c_dd[2595] c_dd[2596] c_dd[2597] c_dd[2598] c_dd[2599] c_dd[2600] c_dd[2601] c_dd[2602] c_dd[2603] c_dd[2604] c_dd[2605] c_dd[2606] c_dd[2607] c_dd[2608] c_dd[2609] c_dd[2610] c_dd[2611] c_dd[2612] c_dd[2613] c_dd[2614] c_dd[2615] c_dd[2616] c_dd[2617] c_dd[2618] c_dd[2619] c_dd[2620] c_dd[2621] c_dd[2622] c_dd[2623] c_dd[2624] c_dd[2625] c_dd[2626] c_dd[2627] c_dd[2628] c_dd[2629] c_dd[2630] c_dd[2631] c_dd[2632] c_dd[2633] c_dd[2634] c_dd[2635] c_dd[2636] c_dd[2637] c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] c_dd[2694] c_dd[2695] c_dd[2696] c_dd[2697] c_dd[2698] c_dd[2699] c_dd[2700] c_dd[2701] c_dd[2702] c_dd[2703] c_dd[2704] c_dd[2705] c_dd[2706] c_dd[2707] c_dd[2708] c_dd[2709] c_dd[2710] c_dd[2711] c_dd[2712] c_dd[2713] c_dd[2714] c_dd[2715] c_dd[2716] c_dd[2717] c_dd[2718] c_dd[2719] c_dd[2720] c_dd[2721] c_dd[2722] c_dd[2723] c_dd[2724] c_dd[2725] c_dd[2726] c_dd[2727] c_dd[2728] c_dd[2729] c_dd[2730] c_dd[2731] c_dd[2732] c_dd[2733] c_dd[2734] c_dd[2735] c_dd[2736] c_dd[2737] c_dd[2738] c_dd[2739] c_dd[2740] c_dd[2741] c_dd[2742] c_dd[2743] c_dd[2744] c_dd[2745] c_dd[2746] c_dd[2747] c_dd[2748] c_dd[2749] c_dd[2750] c_dd[2751] c_dd[2752] c_dd[2753] c_dd[2754] c_dd[2755] c_dd[2756] c_dd[2757] c_dd[2758] c_dd[2759] c_dd[2760] c_dd[2761] c_dd[2762] c_dd[2763] c_dd[2764] c_dd[2765] c_dd[2766] c_dd[2767] c_dd[2768] c_dd[2769] c_dd[2770] c_dd[2771] c_dd[2772] c_dd[2773] c_dd[2774] c_dd[2775] c_dd[2776] c_dd[2777] c_dd[2778] c_dd[2779] c_dd[2780] c_dd[2781] c_dd[2782] c_dd[2783] c_dd[2784] c_dd[2785] c_dd[2786] c_dd[2787] c_dd[2788] c_dd[2789] c_dd[2790] c_dd[2791] c_dd[2792] c_dd[2793] c_dd[2794] c_dd[2795] c_dd[2796] c_dd[2797] c_dd[2798] c_dd[2799] c_dd[2800] c_dd[2801] c_dd[2802] c_dd[2803] c_dd[2804] c_dd[2805] c_dd[2806] c_dd[2807] c_dd[2808] c_dd[2809] c_dd[2810] c_dd[2811] c_dd[2812] c_dd[2813] c_dd[2814] c_dd[2815] c_dd[2816] c_dd[2817] c_dd[2818] c_dd[2819] c_dd[2820] c_dd[2821] c_dd[2822] c_dd[2823] c_dd[2824] c_dd[2825] c_dd[2826] c_dd[2827] c_dd[2828] c_dd[2829] c_dd[2830] c_dd[2831] c_dd[2832] c_dd[2833] c_dd[2834] c_dd[2835] c_dd[2836] c_dd[2837] c_dd[2838] c_dd[2839] c_dd[2840] c_dd[2841] c_dd[2842] c_dd[2843] c_dd[2844] c_dd[2845] c_dd[2846] c_dd[2847] c_dd[2848] c_dd[2849] c_dd[2850] c_dd[2851] c_dd[2852] c_dd[2853] c_dd[2854] c_dd[2855] c_dd[2856] c_dd[2857] c_dd[2858] c_dd[2859] c_dd[2860] c_dd[2861] c_dd[2862] c_dd[2863] c_dd[2864] c_dd[2865] c_dd[2866] c_dd[2867] c_dd[2868] c_dd[2869] c_dd[2870] c_dd[2871] c_dd[2872] c_dd[2873] c_dd[2874] c_dd[2875] c_dd[2876] c_dd[2877] c_dd[2878] c_dd[2879] c_dd[2880] c_dd[2881] c_dd[2882] c_dd[2883] c_dd[2884] c_dd[2885] c_dd[2886] c_dd[2887] c_dd[2888] c_dd[2889] c_dd[2890] c_dd[2891] c_dd[2892] c_dd[2893] c_dd[2894] c_dd[2895] c_dd[2896] c_dd[2897] c_dd[2898] c_dd[2899] c_dd[2900] c_dd[2901] c_dd[2902] c_dd[2903] c_dd[2904] c_dd[2905] c_dd[2906] c_dd[2907] c_dd[2908] c_dd[2909] c_dd[2910] c_dd[2911] c_dd[2912] c_dd[2913] c_dd[2914] c_dd[2915] c_dd[2916] c_dd[2917] c_dd[2918] c_dd[2919] c_dd[2920] c_dd[2921] c_dd[2922] c_dd[2923] c_dd[2924] c_dd[2925] c_dd[2926] c_dd[2927] c_dd[2928] c_dd[2929] c_dd[2930] c_dd[2931] c_dd[2932] c_dd[2933] c_dd[2934] c_dd[2935] c_dd[2936] c_dd[2937] c_dd[2938] c_dd[2939] c_dd[2940] c_dd[2941] c_dd[2942] c_dd[2943] c_dd[2944] c_dd[2945] c_dd[2946] c_dd[2947] c_dd[2948] c_dd[2949] c_dd[2950] c_dd[2951] c_dd[2952] c_dd[2953] c_dd[2954] c_dd[2955] c_dd[2956] c_dd[2957] c_dd[2958] c_dd[2959] c_dd[2960] c_dd[2961] c_dd[2962] c_dd[2963] c_dd[2964] c_dd[2965] c_dd[2966] c_dd[2967] c_dd[2968] c_dd[2969] c_dd[2970] c_dd[2971] c_dd[2972] c_dd[2973] c_dd[2974] c_dd[2975] c_dd[2976] c_dd[2977] c_dd[2978] c_dd[2979] c_dd[2980] c_dd[2981] c_dd[2982] c_dd[2983] c_dd[2984] c_dd[2985] c_dd[2986] c_dd[2987] c_dd[2988] c_dd[2989] c_dd[2990] c_dd[2991] c_dd[2992] c_dd[2993] c_dd[2994] c_dd[2995] c_dd[2996] c_dd[2997] c_dd[2998] c_dd[2999] c_dd[3000] c_dd[3001] c_dd[3002] c_dd[3003] c_dd[3004] c_dd[3005] c_dd[3006] c_dd[3007] c_dd[3008] c_dd[3009] c_dd[3010] c_dd[3011] c_dd[3012] c_dd[3013] c_dd[3014] c_dd[3015] c_dd[3016] c_dd[3017] c_dd[3018] c_dd[3019] c_dd[3020] c_dd[3021] c_dd[3022] c_dd[3023] c_dd[3024] c_dd[3025] c_dd[3026] c_dd[3027] c_dd[3028] c_dd[3029] c_dd[3030] c_dd[3031] c_dd[3032] c_dd[3033] c_dd[3034] c_dd[3035] c_dd[3036] c_dd[3037] c_dd[3038] c_dd[3039] c_dd[3040] c_dd[3041] c_dd[3042] c_dd[3043] c_dd[3044] c_dd[3045] c_dd[3046] c_dd[3047] c_dd[3048] c_dd[3049] c_dd[3050] c_dd[3051] c_dd[3052] c_dd[3053] c_dd[3054] c_dd[3055] c_dd[3056] c_dd[3057] c_dd[3058] c_dd[3059] c_dd[3060] c_dd[3061] c_dd[3062] c_dd[3063] c_dd[3064] c_dd[3065] c_dd[3066] c_dd[3067] c_dd[3068] c_dd[3069] c_dd[3070] c_dd[3071] c_dd[3072] c_dd[3073] c_dd[3074] c_dd[3075] c_dd[3076] c_dd[3077] c_dd[3078] c_dd[3079] c_dd[3080] c_dd[3081] c_dd[3082] c_dd[3083] c_dd[3084] c_dd[3085] c_dd[3086] c_dd[3087] c_dd[3088] c_dd[3089] c_dd[3090] c_dd[3091] c_dd[3092] c_dd[3093] c_dd[3094] c_dd[3095] c_dd[3096] c_dd[3097] c_dd[3098] c_dd[3099] c_dd[3100] c_dd[3101] c_dd[3102] c_dd[3103] c_dd[3104] c_dd[3105] c_dd[3106] c_dd[3107] c_dd[3108] c_dd[3109] c_dd[3110] c_dd[3111] c_dd[3112] c_dd[3113] c_dd[3114] c_dd[3115] c_dd[3116] c_dd[3117] c_dd[3118] c_dd[3119] c_dd[3120] c_dd[3121] c_dd[3122] c_dd[3123] c_dd[3124] c_dd[3125] c_dd[3126] c_dd[3127] c_dd[3128] c_dd[3129] c_dd[3130] c_dd[3131] c_dd[3132] c_dd[3133] c_dd[3134] c_dd[3135] c_dd[3136] c_dd[3137] c_dd[3138] c_dd[3139] c_dd[3140] c_dd[3141] c_dd[3142] c_dd[3143] c_dd[3144] c_dd[3145] c_dd[3146] c_dd[3147] c_dd[3148] c_dd[3149] c_dd[3150] c_dd[3151] c_dd[3152] c_dd[3153] c_dd[3154] c_dd[3155] c_dd[3156] c_dd[3157] c_dd[3158] c_dd[3159] c_dd[3160] c_dd[3161] c_dd[3162] c_dd[3163] c_dd[3164] c_dd[3165] c_dd[3166] c_dd[3167] c_dd[3168] c_dd[3169] c_dd[3170] c_dd[3171] c_dd[3172] c_dd[3173] c_dd[3174] c_dd[3175] c_dd[3176] c_dd[3177] c_dd[3178] c_dd[3179] c_dd[3180] c_dd[3181] c_dd[3182] c_dd[3183] c_dd[3184] c_dd[3185] c_dd[3186] c_dd[3187] c_dd[3188] c_dd[3189] c_dd[3190] c_dd[3191] c_dd[3192] c_dd[3193] c_dd[3194] c_dd[3195] c_dd[3196] c_dd[3197] c_dd[3198] c_dd[3199] c_dd[3200] c_dd[3201] c_dd[3202] c_dd[3203] c_dd[3204] c_dd[3205] c_dd[3206] c_dd[3207] c_dd[3208] c_dd[3209] c_dd[3210] c_dd[3211] c_dd[3212] c_dd[3213] c_dd[3214] c_dd[3215] c_dd[3216] c_dd[3217] c_dd[3218] c_dd[3219] c_dd[3220] c_dd[3221] c_dd[3222] c_dd[3223] c_dd[3224] c_dd[3225] c_dd[3226] c_dd[3227] c_dd[3228] c_dd[3229] c_dd[3230] c_dd[3231] c_dd[3232] c_dd[3233] c_dd[3234] c_dd[3235] c_dd[3236] c_dd[3237] c_dd[3238] c_dd[3239] c_dd[3240] c_dd[3241] c_dd[3242] c_dd[3243] c_dd[3244] c_dd[3245] c_dd[3246] c_dd[3247] c_dd[3248] c_dd[3249] c_dd[3250] c_dd[3251] c_dd[3252] c_dd[3253] c_dd[3254] c_dd[3255] c_dd[3256] c_dd[3257] c_dd[3258] c_dd[3259] c_dd[3260] c_dd[3261] c_dd[3262] c_dd[3263] c_dd[3264] c_dd[3265] c_dd[3266] c_dd[3267] c_dd[3268] c_dd[3269] c_dd[3270] c_dd[3271] c_dd[3272] c_dd[3273] c_dd[3274] c_dd[3275] c_dd[3276] c_dd[3277] c_dd[3278] c_dd[3279] c_dd[3280] c_dd[3281] c_dd[3282] c_dd[3283] c_dd[3284] c_dd[3285] c_dd[3286] c_dd[3287] c_dd[3288] c_dd[3289] c_dd[3290] c_dd[3291] c_dd[3292] c_dd[3293] c_dd[3294] c_dd[3295] c_dd[3296] c_dd[3297] c_dd[3298] c_dd[3299] c_dd[3300] c_dd[3301] c_dd[3302] c_dd[3303] c_dd[3304] c_dd[3305] c_dd[3306] c_dd[3307] c_dd[3308] c_dd[3309] c_dd[3310] c_dd[3311] c_dd[3312] c_dd[3313] c_dd[3314] c_dd[3315] c_dd[3316] c_dd[3317] c_dd[3318] c_dd[3319] c_dd[3320] c_dd[3321] c_dd[3322] c_dd[3323] c_dd[3324] c_dd[3325] c_dd[3326] c_dd[3327] c_dd[3328] c_dd[3329] c_dd[3330] c_dd[3331] c_dd[3332] c_dd[3333] c_dd[3334] c_dd[3335] c_dd[3336] c_dd[3337] c_dd[3338] c_dd[3339] c_dd[3340] c_dd[3341] c_dd[3342] c_dd[3343] c_dd[3344] c_dd[3345] c_dd[3346] c_dd[3347] c_dd[3348] c_dd[3349] c_dd[3350] c_dd[3351] c_dd[3352] c_dd[3353] c_dd[3354] c_dd[3355] c_dd[3356] c_dd[3357] c_dd[3358] c_dd[3359] c_dd[3360] c_dd[3361] c_dd[3362] c_dd[3363] c_dd[3364] c_dd[3365] c_dd[3366] c_dd[3367] c_dd[3368] c_dd[3369] c_dd[3370] c_dd[3371] c_dd[3372] c_dd[3373] c_dd[3374] c_dd[3375] c_dd[3376] c_dd[3377] c_dd[3378] c_dd[3379] c_dd[3380] c_dd[3381] c_dd[3382] c_dd[3383] c_dd[3384] c_dd[3385] c_dd[3386] c_dd[3387] c_dd[3388] c_dd[3389] c_dd[3390] c_dd[3391] c_dd[3392] c_dd[3393] c_dd[3394] c_dd[3395] c_dd[3396] c_dd[3397] c_dd[3398] c_dd[3399] c_dd[3400] c_dd[3401] c_dd[3402] c_dd[3403] c_dd[3404] c_dd[3405] c_dd[3406] c_dd[3407] c_dd[3408] c_dd[3409] c_dd[3410] c_dd[3411] c_dd[3412] c_dd[3413] c_dd[3414] c_dd[3415] c_dd[3416] c_dd[3417] c_dd[3418] c_dd[3419] c_dd[3420] c_dd[3421] c_dd[3422] c_dd[3423] c_dd[3424] c_dd[3425] c_dd[3426] c_dd[3427] c_dd[3428] c_dd[3429] c_dd[3430] c_dd[3431] c_dd[3432] c_dd[3433] c_dd[3434] c_dd[3435] c_dd[3436] c_dd[3437] c_dd[3438] c_dd[3439] c_dd[3440] c_dd[3441] c_dd[3442] c_dd[3443] c_dd[3444] c_dd[3445] c_dd[3446] c_dd[3447] c_dd[3448] c_dd[3449] c_dd[3450] c_dd[3451] c_dd[3452] c_dd[3453] c_dd[3454] c_dd[3455] c_dd[3456] c_dd[3457] c_dd[3458] c_dd[3459] c_dd[3460] c_dd[3461] c_dd[3462] c_dd[3463] c_dd[3464] c_dd[3465] c_dd[3466] c_dd[3467] c_dd[3468] c_dd[3469] c_dd[3470] c_dd[3471] c_dd[3472] c_dd[3473] c_dd[3474] c_dd[3475] c_dd[3476] c_dd[3477] c_dd[3478] c_dd[3479] c_dd[3480] c_dd[3481] c_dd[3482] c_dd[3483] c_dd[3484] c_dd[3485] c_dd[3486] c_dd[3487] c_dd[3488] c_dd[3489] c_dd[3490] c_dd[3491] c_dd[3492] c_dd[3493] c_dd[3494] c_dd[3495] c_dd[3496] c_dd[3497] c_dd[3498] c_dd[3499] c_dd[3500] c_dd[3501] c_dd[3502] c_dd[3503] c_dd[3504] c_dd[3505] c_dd[3506] c_dd[3507] c_dd[3508] c_dd[3509] c_dd[3510] c_dd[3511] c_dd[3512] c_dd[3513] c_dd[3514] c_dd[3515] c_dd[3516] c_dd[3517] c_dd[3518] c_dd[3519] c_dd[3520] c_dd[3521] c_dd[3522] c_dd[3523] c_dd[3524] c_dd[3525] c_dd[3526] c_dd[3527] c_dd[3528] c_dd[3529] c_dd[3530] c_dd[3531] c_dd[3532] c_dd[3533] c_dd[3534] c_dd[3535] c_dd[3536] c_dd[3537] c_dd[3538] c_dd[3539] c_dd[3540] c_dd[3541] c_dd[3542] c_dd[3543] c_dd[3544] c_dd[3545] c_dd[3546] c_dd[3547] c_dd[3548] c_dd[3549] c_dd[3550] c_dd[3551] c_dd[3552] c_dd[3553] c_dd[3554] c_dd[3555] c_dd[3556] c_dd[3557] c_dd[3558] c_dd[3559] c_dd[3560] c_dd[3561] c_dd[3562] c_dd[3563] c_dd[3564] c_dd[3565] c_dd[3566] c_dd[3567] c_dd[3568] c_dd[3569] c_dd[3570] c_dd[3571] c_dd[3572] c_dd[3573] c_dd[3574] c_dd[3575] c_dd[3576] c_dd[3577] c_dd[3578] c_dd[3579] c_dd[3580] c_dd[3581] c_dd[3582] c_dd[3583] c_dd[3584] c_dd[3585] c_dd[3586] c_dd[3587] c_dd[3588] c_dd[3589] c_dd[3590] c_dd[3591] c_dd[3592] c_dd[3593] c_dd[3594] c_dd[3595] c_dd[3596] c_dd[3597] c_dd[3598] c_dd[3599] c_dd[3600] c_dd[3601] c_dd[3602] c_dd[3603] c_dd[3604] c_dd[3605] c_dd[3606] c_dd[3607] c_dd[3608] c_dd[3609] c_dd[3610] c_dd[3611] c_dd[3612] c_dd[3613] c_dd[3614] c_dd[3615] c_dd[3616] c_dd[3617] c_dd[3618] c_dd[3619] c_dd[3620] c_dd[3621] c_dd[3622] c_dd[3623] c_dd[3624] c_dd[3625] c_dd[3626] c_dd[3627] c_dd[3628] c_dd[3629] c_dd[3630] c_dd[3631] c_dd[3632] c_dd[3633] c_dd[3634] c_dd[3635] c_dd[3636] c_dd[3637] c_dd[3638] c_dd[3639] c_dd[3640] c_dd[3641] c_dd[3642] c_dd[3643] c_dd[3644] c_dd[3645] c_dd[3646] c_dd[3647] c_dd[3648] c_dd[3649] c_dd[3650] c_dd[3651] c_dd[3652] c_dd[3653] c_dd[3654] c_dd[3655] c_dd[3656] c_dd[3657] c_dd[3658] c_dd[3659] c_dd[3660] c_dd[3661] c_dd[3662] c_dd[3663] c_dd[3664] c_dd[3665] c_dd[3666] c_dd[3667] c_dd[3668] c_dd[3669] c_dd[3670] c_dd[3671] c_dd[3672] c_dd[3673] c_dd[3674] c_dd[3675] c_dd[3676] c_dd[3677] c_dd[3678] c_dd[3679] c_dd[3680] c_dd[3681] c_dd[3682] c_dd[3683] c_dd[3684] c_dd[3685] c_dd[3686] c_dd[3687] c_dd[3688] c_dd[3689] c_dd[3690] c_dd[3691] c_dd[3692] c_dd[3693] c_dd[3694] c_dd[3695] c_dd[3696] c_dd[3697] c_dd[3698] c_dd[3699] c_dd[3700] c_dd[3701] c_dd[3702] c_dd[3703] c_dd[3704] c_dd[3705] c_dd[3706] c_dd[3707] c_dd[3708] c_dd[3709] c_dd[3710] c_dd[3711] c_dd[3712] c_dd[3713] c_dd[3714] c_dd[3715] c_dd[3716] c_dd[3717] c_dd[3718] c_dd[3719] c_dd[3720] c_dd[3721] c_dd[3722] c_dd[3723] c_dd[3724] c_dd[3725] c_dd[3726] c_dd[3727] c_dd[3728] c_dd[3729] c_dd[3730] c_dd[3731] c_dd[3732] c_dd[3733] c_dd[3734] c_dd[3735] c_dd[3736] c_dd[3737] c_dd[3738] c_dd[3739] c_dd[3740] c_dd[3741] c_dd[3742] c_dd[3743] c_dd[3744] c_dd[3745] c_dd[3746] c_dd[3747] c_dd[3748] c_dd[3749] c_dd[3750] c_dd[3751] c_dd[3752] c_dd[3753] c_dd[3754] c_dd[3755] c_dd[3756] c_dd[3757] c_dd[3758] c_dd[3759] c_dd[3760] c_dd[3761] c_dd[3762] c_dd[3763] c_dd[3764] c_dd[3765] c_dd[3766] c_dd[3767] c_dd[3768] c_dd[3769] c_dd[3770] c_dd[3771] c_dd[3772] c_dd[3773] c_dd[3774] c_dd[3775] c_dd[3776] c_dd[3777] c_dd[3778] c_dd[3779] c_dd[3780] c_dd[3781] c_dd[3782] c_dd[3783] c_dd[3784] c_dd[3785] c_dd[3786] c_dd[3787] c_dd[3788] c_dd[3789] c_dd[3790] c_dd[3791] c_dd[3792] c_dd[3793] c_dd[3794] c_dd[3795] c_dd[3796] c_dd[3797] c_dd[3798] c_dd[3799] c_dd[3800] c_dd[3801] c_dd[3802] c_dd[3803] c_dd[3804] c_dd[3805] c_dd[3806] c_dd[3807] c_dd[3808] c_dd[3809] c_dd[3810] c_dd[3811] c_dd[3812] c_dd[3813] c_dd[3814] c_dd[3815] c_dd[3816] c_dd[3817] c_dd[3818] c_dd[3819] c_dd[3820] c_dd[3821] c_dd[3822] c_dd[3823] c_dd[3824] c_dd[3825] c_dd[3826] c_dd[3827] c_dd[3828] c_dd[3829] c_dd[3830] c_dd[3831] c_dd[3832] c_dd[3833] c_dd[3834] c_dd[3835] c_dd[3836] c_dd[3837] c_dd[3838] c_dd[3839] c_dd[3840] c_dd[3841] c_dd[3842] c_dd[3843] c_dd[3844] c_dd[3845] c_dd[3846] c_dd[3847] c_dd[3848] c_dd[3849] c_dd[3850] c_dd[3851] c_dd[3852] c_dd[3853] c_dd[3854] c_dd[3855] c_dd[3856] c_dd[3857] c_dd[3858] c_dd[3859] c_dd[3860] c_dd[3861] c_dd[3862] c_dd[3863] c_dd[3864] c_dd[3865] c_dd[3866] c_dd[3867] c_dd[3868] c_dd[3869] c_dd[3870] c_dd[3871] c_dd[3872] c_dd[3873] c_dd[3874] c_dd[3875] c_dd[3876] c_dd[3877] c_dd[3878] c_dd[3879] c_dd[3880] c_dd[3881] c_dd[3882] c_dd[3883] c_dd[3884] c_dd[3885] c_dd[3886] c_dd[3887] c_dd[3888] c_dd[3889] c_dd[3890] c_dd[3891] c_dd[3892] c_dd[3893] c_dd[3894] c_dd[3895] c_dd[3896] c_dd[3897] c_dd[3898] c_dd[3899] c_dd[3900] c_dd[3901] c_dd[3902] c_dd[3903] c_dd[3904] c_dd[3905] c_dd[3906] c_dd[3907] c_dd[3908] c_dd[3909] c_dd[3910] c_dd[3911] c_dd[3912] c_dd[3913] c_dd[3914] c_dd[3915] c_dd[3916] c_dd[3917] c_dd[3918] c_dd[3919] c_dd[3920] c_dd[3921] c_dd[3922] c_dd[3923] c_dd[3924] c_dd[3925] c_dd[3926] c_dd[3927] c_dd[3928] c_dd[3929] c_dd[3930] c_dd[3931] c_dd[3932] c_dd[3933] c_dd[3934] c_dd[3935] c_dd[3936] c_dd[3937] c_dd[3938] c_dd[3939] c_dd[3940] c_dd[3941] c_dd[3942] c_dd[3943] c_dd[3944] c_dd[3945] c_dd[3946] c_dd[3947] c_dd[3948] c_dd[3949] c_dd[3950] c_dd[3951] c_dd[3952] c_dd[3953] c_dd[3954] c_dd[3955] c_dd[3956] c_dd[3957] c_dd[3958] c_dd[3959] c_dd[3960] c_dd[3961] c_dd[3962] c_dd[3963] c_dd[3964] c_dd[3965] c_dd[3966] c_dd[3967] c_dd[3968] c_dd[3969] c_dd[3970] c_dd[3971] c_dd[3972] c_dd[3973] c_dd[3974] c_dd[3975] c_dd[3976] c_dd[3977] c_dd[3978] c_dd[3979] c_dd[3980] c_dd[3981] c_dd[3982] c_dd[3983] c_dd[3984] c_dd[3985] c_dd[3986] c_dd[3987] c_dd[3988] c_dd[3989] c_dd[3990] c_dd[3991] c_dd[3992] c_dd[3993] c_dd[3994] c_dd[3995] c_dd[3996] c_dd[3997] c_dd[3998] c_dd[3999] c_dd[4000] c_dd[4001] c_dd[4002] c_dd[4003] c_dd[4004] c_dd[4005] c_dd[4006] c_dd[4007] c_dd[4008] c_dd[4009] c_dd[4010] c_dd[4011] c_dd[4012] c_dd[4013] c_dd[4014] c_dd[4015] c_dd[4016] c_dd[4017] c_dd[4018] c_dd[4019] c_dd[4020] c_dd[4021] c_dd[4022] c_dd[4023] c_dd[4024] c_dd[4025] c_dd[4026] c_dd[4027] c_dd[4028] c_dd[4029] c_dd[4030] c_dd[4031] c_dd[4032] c_dd[4033] c_dd[4034] c_dd[4035] c_dd[4036] c_dd[4037] c_dd[4038] c_dd[4039] c_dd[4040] c_dd[4041] c_dd[4042] c_dd[4043] c_dd[4044] c_dd[4045] c_dd[4046] c_dd[4047] c_dd[4048] c_dd[4049] c_dd[4050] c_dd[4051] c_dd[4052] c_dd[4053] c_dd[4054] c_dd[4055] c_dd[4056] c_dd[4057] c_dd[4058] c_dd[4059] c_dd[4060] c_dd[4061] c_dd[4062] c_dd[4063] c_dd[4064] c_dd[4065] c_dd[4066] c_dd[4067] c_dd[4068] c_dd[4069] c_dd[4070] c_dd[4071] c_dd[4072] c_dd[4073] c_dd[4074] c_dd[4075] c_dd[4076] c_dd[4077] c_dd[4078] c_dd[4079] c_dd[4080] c_dd[4081] c_dd[4082] c_dd[4083] c_dd[4084] c_dd[4085] c_dd[4086] c_dd[4087] c_dd[4088] c_dd[4089] c_dd[4090] c_dd[4091] c_dd[4092] c_dd[4093] c_dd[4094] c_dd[4095] c_dd[4096] c_dd[4097] c_dd[4098] c_dd[4099] c_dd[4100] c_dd[4101] c_dd[4102] c_dd[4103] c_dd[4104] c_dd[4105] c_dd[4106] c_dd[4107] c_dd[4108] c_dd[4109] c_dd[4110] c_dd[4111] c_dd[4112] c_dd[4113] c_dd[4114] c_dd[4115] c_dd[4116] c_dd[4117] c_dd[4118] c_dd[4119] c_dd[4120] c_dd[4121] c_dd[4122] c_dd[4123] c_dd[4124] c_dd[4125] c_dd[4126] c_dd[4127] c_dd[4128] c_dd[4129] c_dd[4130] c_dd[4131] c_dd[4132] c_dd[4133] c_dd[4134] c_dd[4135] c_dd[4136] c_dd[4137] c_dd[4138] c_dd[4139] c_dd[4140] c_dd[4141] c_dd[4142] c_dd[4143] c_dd[4144] c_dd[4145] c_dd[4146] c_dd[4147] c_dd[4148] c_dd[4149] c_dd[4150] c_dd[4151] c_dd[4152] c_dd[4153] c_dd[4154] c_dd[4155] c_dd[4156] c_dd[4157] c_dd[4158] c_dd[4159] c_dd[4160] c_dd[4161] c_dd[4162] c_dd[4163] c_dd[4164] c_dd[4165] c_dd[4166] c_dd[4167] c_dd[4168] c_dd[4169] c_dd[4170] c_dd[4171] c_dd[4172] c_dd[4173] c_dd[4174] c_dd[4175] c_dd[4176] c_dd[4177] c_dd[4178] c_dd[4179] c_dd[4180] c_dd[4181] c_dd[4182] c_dd[4183] c_dd[4184] c_dd[4185] c_dd[4186] c_dd[4187] c_dd[4188] c_dd[4189] c_dd[4190] c_dd[4191] c_dd[4192] c_dd[4193] c_dd[4194] c_dd[4195] c_dd[4196] c_dd[4197] c_dd[4198] c_dd[4199] c_dd[4200] c_dd[4201] c_dd[4202] c_dd[4203] c_dd[4204] c_dd[4205] c_dd[4206] c_dd[4207] c_dd[4208] c_dd[4209] c_dd[4210] c_dd[4211] c_dd[4212] c_dd[4213] c_dd[4214] c_dd[4215] c_dd[4216] c_dd[4217] c_dd[4218] c_dd[4219] c_dd[4220] c_dd[4221] c_dd[4222] c_dd[4223] c_dd[4224] c_dd[4225] c_dd[4226] c_dd[4227] c_dd[4228] c_dd[4229] c_dd[4230] c_dd[4231] c_dd[4232] c_dd[4233] c_dd[4234] c_dd[4235] c_dd[4236] c_dd[4237] c_dd[4238] c_dd[4239] c_dd[4240] c_dd[4241] c_dd[4242] c_dd[4243] c_dd[4244] c_dd[4245] c_dd[4246] c_dd[4247] c_dd[4248] c_dd[4249] c_dd[4250] c_dd[4251] c_dd[4252] c_dd[4253] c_dd[4254] c_dd[4255] c_dd[4256] c_dd[4257] c_dd[4258] c_dd[4259] c_dd[4260] c_dd[4261] c_dd[4262] c_dd[4263] c_dd[4264] c_dd[4265] c_dd[4266] c_dd[4267] c_dd[4268] c_dd[4269] c_dd[4270] c_dd[4271] c_dd[4272] c_dd[4273] c_dd[4274] c_dd[4275] c_dd[4276] c_dd[4277] c_dd[4278] c_dd[4279] c_dd[4280] c_dd[4281] c_dd[4282] c_dd[4283] c_dd[4284] c_dd[4285] c_dd[4286] c_dd[4287] c_dd[4288] c_dd[4289] c_dd[4290] c_dd[4291] c_dd[4292] c_dd[4293] c_dd[4294] c_dd[4295] c_dd[4296] c_dd[4297] c_dd[4298] c_dd[4299] c_dd[4300] c_dd[4301] c_dd[4302] c_dd[4303] c_dd[4304] c_dd[4305] c_dd[4306] c_dd[4307] c_dd[4308] c_dd[4309] c_dd[4310] c_dd[4311] c_dd[4312] c_dd[4313] c_dd[4314] c_dd[4315] c_dd[4316] c_dd[4317] c_dd[4318] c_dd[4319] c_dd[4320] c_dd[4321] c_dd[4322] c_dd[4323] c_dd[4324] c_dd[4325] c_dd[4326] c_dd[4327] c_dd[4328] c_dd[4329] c_dd[4330] c_dd[4331] c_dd[4332] c_dd[4333] c_dd[4334] c_dd[4335] c_dd[4336] c_dd[4337] c_dd[4338] c_dd[4339] c_dd[4340] c_dd[4341] c_dd[4342] c_dd[4343] c_dd[4344] c_dd[4345] c_dd[4346] c_dd[4347] c_dd[4348] c_dd[4349] c_dd[4350] c_dd[4351] c_dd[4352] c_dd[4353] c_dd[4354] c_dd[4355] c_dd[4356] c_dd[4357] c_dd[4358] c_dd[4359] c_dd[4360] c_dd[4361] c_dd[4362] c_dd[4363] c_dd[4364] c_dd[4365] c_dd[4366] c_dd[4367] c_dd[4368] c_dd[4369] c_dd[4370] c_dd[4371] c_dd[4372] c_dd[4373] c_dd[4374] c_dd[4375] c_dd[4376] c_dd[4377] c_dd[4378] c_dd[4379] c_dd[4380] c_dd[4381] c_dd[4382] c_dd[4383] c_dd[4384] c_dd[4385] c_dd[4386] c_dd[4387] c_dd[4388] c_dd[4389] c_dd[4390] c_dd[4391] c_dd[4392] c_dd[4393] c_dd[4394] c_dd[4395] c_dd[4396] c_dd[4397] c_dd[4398] c_dd[4399] c_dd[4400] c_dd[4401] c_dd[4402] c_dd[4403] c_dd[4404] c_dd[4405] c_dd[4406] c_dd[4407] c_dd[4408] c_dd[4409] c_dd[4410] c_dd[4411] c_dd[4412] c_dd[4413] c_dd[4414] c_dd[4415] c_dd[4416] c_dd[4417] c_dd[4418] c_dd[4419] c_dd[4420] c_dd[4421] c_dd[4422] c_dd[4423] c_dd[4424] c_dd[4425] c_dd[4426] c_dd[4427] c_dd[4428] c_dd[4429] c_dd[4430] c_dd[4431] c_dd[4432] c_dd[4433] c_dd[4434] c_dd[4435] c_dd[4436] c_dd[4437] c_dd[4438] c_dd[4439] c_dd[4440] c_dd[4441] c_dd[4442] c_dd[4443] c_dd[4444] c_dd[4445] c_dd[4446] c_dd[4447] c_dd[4448] c_dd[4449] c_dd[4450] c_dd[4451] c_dd[4452] c_dd[4453] c_dd[4454] c_dd[4455] c_dd[4456] c_dd[4457] c_dd[4458] c_dd[4459] c_dd[4460] c_dd[4461] c_dd[4462] c_dd[4463] c_dd[4464] c_dd[4465] c_dd[4466] c_dd[4467] c_dd[4468] c_dd[4469] c_dd[4470] c_dd[4471] c_dd[4472] c_dd[4473] c_dd[4474] c_dd[4475] c_dd[4476] c_dd[4477] c_dd[4478] c_dd[4479] c_dd[4480] c_dd[4481] c_dd[4482] c_dd[4483] c_dd[4484] c_dd[4485] c_dd[4486] c_dd[4487] c_dd[4488] c_dd[4489] c_dd[4490] c_dd[4491] c_dd[4492] c_dd[4493] c_dd[4494] c_dd[4495] c_dd[4496] c_dd[4497] c_dd[4498] c_dd[4499] c_dd[4500] c_dd[4501] c_dd[4502] c_dd[4503] c_dd[4504] c_dd[4505] c_dd[4506] c_dd[4507] c_dd[4508] c_dd[4509] c_dd[4510] c_dd[4511] c_dd[4512] c_dd[4513] c_dd[4514] c_dd[4515] c_dd[4516] c_dd[4517] c_dd[4518] c_dd[4519] c_dd[4520] c_dd[4521] c_dd[4522] c_dd[4523] c_dd[4524] c_dd[4525] c_dd[4526] c_dd[4527] c_dd[4528] c_dd[4529] c_dd[4530] c_dd[4531] c_dd[4532] c_dd[4533] c_dd[4534] c_dd[4535] c_dd[4536] c_dd[4537] c_dd[4538] c_dd[4539] c_dd[4540] c_dd[4541] c_dd[4542] c_dd[4543] c_dd[4544] c_dd[4545] c_dd[4546] c_dd[4547] c_dd[4548] c_dd[4549] c_dd[4550] c_dd[4551] c_dd[4552] c_dd[4553] c_dd[4554] c_dd[4555] c_dd[4556] c_dd[4557] c_dd[4558] c_dd[4559] c_dd[4560] c_dd[4561] c_dd[4562] c_dd[4563] c_dd[4564] c_dd[4565] c_dd[4566] c_dd[4567] c_dd[4568] c_dd[4569] c_dd[4570] c_dd[4571] c_dd[4572] c_dd[4573] c_dd[4574] c_dd[4575] c_dd[4576] c_dd[4577] c_dd[4578] c_dd[4579] c_dd[4580] c_dd[4581] c_dd[4582] c_dd[4583] c_dd[4584] c_dd[4585] c_dd[4586] c_dd[4587] c_dd[4588] c_dd[4589] c_dd[4590] c_dd[4591] c_dd[4592] c_dd[4593] c_dd[4594] c_dd[4595] c_dd[4596] c_dd[4597] c_dd[4598] c_dd[4599] c_dd[4600] c_dd[4601] c_dd[4602] c_dd[4603] c_dd[4604] c_dd[4605] c_dd[4606] c_dd[4607] c_dd[4608] c_dd[4609] c_dd[4610] c_dd[4611] c_dd[4612] c_dd[4613] c_dd[4614] c_dd[4615] c_dd[4616] c_dd[4617] c_dd[4618] c_dd[4619] c_dd[4620] c_dd[4621] c_dd[4622] c_dd[4623] c_dd[4624] c_dd[4625] c_dd[4626] c_dd[4627] c_dd[4628] c_dd[4629] c_dd[4630] c_dd[4631] c_dd[4632] c_dd[4633] c_dd[4634] c_dd[4635] c_dd[4636] c_dd[4637] c_dd[4638] c_dd[4639] c_dd[4640] c_dd[4641] c_dd[4642] c_dd[4643] c_dd[4644] c_dd[4645] c_dd[4646] c_dd[4647] c_dd[4648] c_dd[4649] c_dd[4650] c_dd[4651] c_dd[4652] c_dd[4653] c_dd[4654] c_dd[4655] c_dd[4656] c_dd[4657] c_dd[4658] c_dd[4659] c_dd[4660] c_dd[4661] c_dd[4662] c_dd[4663] c_dd[4664] c_dd[4665] c_dd[4666] c_dd[4667] c_dd[4668] c_dd[4669] c_dd[4670] c_dd[4671] c_dd[4672] c_dd[4673] c_dd[4674] c_dd[4675] c_dd[4676] c_dd[4677] c_dd[4678] c_dd[4679] c_dd[4680] c_dd[4681] c_dd[4682] c_dd[4683] c_dd[4684] c_dd[4685] c_dd[4686] c_dd[4687] c_dd[4688] c_dd[4689] c_dd[4690] c_dd[4691] c_dd[4692] c_dd[4693] c_dd[4694] c_dd[4695] c_dd[4696] c_dd[4697] c_dd[4698] c_dd[4699] c_dd[4700] c_dd[4701] c_dd[4702] c_dd[4703] c_dd[4704] c_dd[4705] c_dd[4706] c_dd[4707] c_dd[4708] c_dd[4709] c_dd[4710] c_dd[4711] c_dd[4712] c_dd[4713] c_dd[4714] c_dd[4715] c_dd[4716] c_dd[4717] c_dd[4718] c_dd[4719] c_dd[4720] c_dd[4721] c_dd[4722] c_dd[4723] c_dd[4724] c_dd[4725] c_dd[4726] c_dd[4727] c_dd[4728] c_dd[4729] c_dd[4730] c_dd[4731] c_dd[4732] c_dd[4733] c_dd[4734] c_dd[4735] c_dd[4736] c_dd[4737] c_dd[4738] c_dd[4739] c_dd[4740] c_dd[4741] c_dd[4742] c_dd[4743] c_dd[4744] c_dd[4745] c_dd[4746] c_dd[4747] c_dd[4748] c_dd[4749] c_dd[4750] c_dd[4751] c_dd[4752] c_dd[4753] c_dd[4754] c_dd[4755] c_dd[4756] c_dd[4757] c_dd[4758] c_dd[4759] c_dd[4760] c_dd[4761] c_dd[4762] c_dd[4763] c_dd[4764] c_dd[4765] c_dd[4766] c_dd[4767] c_dd[4768] c_dd[4769] c_dd[4770] c_dd[4771] c_dd[4772] c_dd[4773] c_dd[4774] c_dd[4775] c_dd[4776] c_dd[4777] c_dd[4778] c_dd[4779] c_dd[4780] c_dd[4781] c_dd[4782] c_dd[4783] c_dd[4784] c_dd[4785] c_dd[4786] c_dd[4787] c_dd[4788] c_dd[4789] c_dd[4790] c_dd[4791] c_dd[4792] c_dd[4793] c_dd[4794] c_dd[4795] c_dd[4796] c_dd[4797] c_dd[4798] c_dd[4799] c_dd[4800] c_dd[4801] c_dd[4802] c_dd[4803] c_dd[4804] c_dd[4805] c_dd[4806] c_dd[4807] c_dd[4808] c_dd[4809] c_dd[4810] c_dd[4811] c_dd[4812] c_dd[4813] c_dd[4814] c_dd[4815] c_dd[4816] c_dd[4817] c_dd[4818] c_dd[4819] c_dd[4820] c_dd[4821] c_dd[4822] c_dd[4823] c_dd[4824] c_dd[4825] c_dd[4826] c_dd[4827] c_dd[4828] c_dd[4829] c_dd[4830] c_dd[4831] c_dd[4832] c_dd[4833] c_dd[4834] c_dd[4835] c_dd[4836] c_dd[4837] c_dd[4838] c_dd[4839] c_dd[4840] c_dd[4841] c_dd[4842] c_dd[4843] c_dd[4844] c_dd[4845] c_dd[4846] c_dd[4847] c_dd[4848] c_dd[4849] c_dd[4850] c_dd[4851] c_dd[4852] c_dd[4853] c_dd[4854] c_dd[4855] c_dd[4856] c_dd[4857] c_dd[4858] c_dd[4859] c_dd[4860] c_dd[4861] c_dd[4862] c_dd[4863] c_dd[4864] c_dd[4865] c_dd[4866] c_dd[4867] c_dd[4868] c_dd[4869] c_dd[4870] c_dd[4871] c_dd[4872] c_dd[4873] c_dd[4874] c_dd[4875] c_dd[4876] c_dd[4877] c_dd[4878] c_dd[4879] c_dd[4880] c_dd[4881] c_dd[4882] c_dd[4883] c_dd[4884] c_dd[4885] c_dd[4886] c_dd[4887] c_dd[4888] c_dd[4889] c_dd[4890] c_dd[4891] c_dd[4892] c_dd[4893] c_dd[4894] c_dd[4895] c_dd[4896] c_dd[4897] c_dd[4898] c_dd[4899] c_dd[4900] c_dd[4901] c_dd[4902] c_dd[4903] c_dd[4904] c_dd[4905] c_dd[4906] c_dd[4907] c_dd[4908] c_dd[4909] c_dd[4910] c_dd[4911] c_dd[4912] c_dd[4913] c_dd[4914] c_dd[4915] c_dd[4916] c_dd[4917] c_dd[4918] c_dd[4919] c_dd[4920] c_dd[4921] c_dd[4922] c_dd[4923] c_dd[4924] c_dd[4925] c_dd[4926] c_dd[4927] c_dd[4928] c_dd[4929] c_dd[4930] c_dd[4931] c_dd[4932] c_dd[4933] c_dd[4934] c_dd[4935] c_dd[4936] c_dd[4937] c_dd[4938] c_dd[4939] c_dd[4940] c_dd[4941] c_dd[4942] c_dd[4943] c_dd[4944] c_dd[4945] c_dd[4946] c_dd[4947] c_dd[4948] c_dd[4949] c_dd[4950] c_dd[4951] c_dd[4952] c_dd[4953] c_dd[4954] c_dd[4955] c_dd[4956] c_dd[4957] c_dd[4958] c_dd[4959] c_dd[4960] c_dd[4961] c_dd[4962] c_dd[4963] c_dd[4964] c_dd[4965] c_dd[4966] c_dd[4967] c_dd[4968] c_dd[4969] c_dd[4970] c_dd[4971] c_dd[4972] c_dd[4973] c_dd[4974] c_dd[4975] c_dd[4976] c_dd[4977] c_dd[4978] c_dd[4979] c_dd[4980] c_dd[4981] c_dd[4982] c_dd[4983] c_dd[4984] c_dd[4985] c_dd[4986] c_dd[4987] c_dd[4988] c_dd[4989] c_dd[4990] c_dd[4991] c_dd[4992] c_dd[4993] c_dd[4994] c_dd[4995] c_dd[4996] c_dd[4997] c_dd[4998] c_dd[4999] c_dd[5000] c_dd[5001] c_dd[5002] c_dd[5003] c_dd[5004] c_dd[5005] c_dd[5006] c_dd[5007] c_dd[5008] c_dd[5009] c_dd[5010] c_dd[5011] c_dd[5012] c_dd[5013] c_dd[5014] c_dd[5015] c_dd[5016] c_dd[5017] c_dd[5018] c_dd[5019] c_dd[5020] c_dd[5021] c_dd[5022] c_dd[5023] c_dd[5024] c_dd[5025] c_dd[5026] c_dd[5027] c_dd[5028] c_dd[5029] c_dd[5030] c_dd[5031] c_dd[5032] c_dd[5033] c_dd[5034] c_dd[5035] c_dd[5036] c_dd[5037] c_dd[5038] c_dd[5039] c_dd[5040] c_dd[5041] c_dd[5042] c_dd[5043] c_dd[5044] c_dd[5045] c_dd[5046] c_dd[5047] c_dd[5048] c_dd[5049] c_dd[5050] c_dd[5051] c_dd[5052] c_dd[5053] c_dd[5054] c_dd[5055] c_dd[5056] c_dd[5057] c_dd[5058] c_dd[5059] c_dd[5060] c_dd[5061] c_dd[5062] c_dd[5063] c_dd[5064] c_dd[5065] c_dd[5066] c_dd[5067] c_dd[5068] c_dd[5069] c_dd[5070] c_dd[5071] c_dd[5072] c_dd[5073] c_dd[5074] c_dd[5075] c_dd[5076] c_dd[5077] c_dd[5078] c_dd[5079] c_dd[5080] c_dd[5081] c_dd[5082] c_dd[5083] c_dd[5084] c_dd[5085] c_dd[5086] c_dd[5087] c_dd[5088] c_dd[5089] c_dd[5090] c_dd[5091] c_dd[5092] c_dd[5093] c_dd[5094] c_dd[5095] c_dd[5096] c_dd[5097] c_dd[5098] c_dd[5099] c_dd[5100] c_dd[5101] c_dd[5102] c_dd[5103] c_dd[5104] c_dd[5105] c_dd[5106] c_dd[5107] c_dd[5108] c_dd[5109] c_dd[5110] c_dd[5111] c_dd[5112] c_dd[5113] c_dd[5114] c_dd[5115] c_dd[5116] c_dd[5117] c_dd[5118] c_dd[5119] c_dd[5120] c_dd[5121] c_dd[5122] c_dd[5123] c_dd[5124] c_dd[5125] c_dd[5126] c_dd[5127] c_dd[5128] c_dd[5129] c_dd[5130] c_dd[5131] c_dd[5132] c_dd[5133] c_dd[5134] c_dd[5135] c_dd[5136] c_dd[5137] c_dd[5138] c_dd[5139] c_dd[5140] c_dd[5141] c_dd[5142] c_dd[5143] c_dd[5144] c_dd[5145] c_dd[5146] c_dd[5147] c_dd[5148] c_dd[5149] c_dd[5150] c_dd[5151] c_dd[5152] c_dd[5153] c_dd[5154] c_dd[5155] c_dd[5156] c_dd[5157] c_dd[5158] c_dd[5159] c_dd[5160] c_dd[5161] c_dd[5162] c_dd[5163] c_dd[5164] c_dd[5165] c_dd[5166] c_dd[5167] c_dd[5168] c_dd[5169] c_dd[5170] c_dd[5171] c_dd[5172] c_dd[5173] c_dd[5174] c_dd[5175] c_dd[5176] c_dd[5177] c_dd[5178] c_dd[5179] c_dd[5180] c_dd[5181] c_dd[5182] c_dd[5183] c_dd[5184] c_dd[5185] c_dd[5186] c_dd[5187] c_dd[5188] c_dd[5189] c_dd[5190] c_dd[5191] c_dd[5192] c_dd[5193] c_dd[5194] c_dd[5195] c_dd[5196] c_dd[5197] c_dd[5198] c_dd[5199] c_dd[5200] c_dd[5201] c_dd[5202] c_dd[5203] c_dd[5204] c_dd[5205] c_dd[5206] c_dd[5207] c_dd[5208] c_dd[5209] c_dd[5210] c_dd[5211] c_dd[5212] c_dd[5213] c_dd[5214] c_dd[5215] c_dd[5216] c_dd[5217] c_dd[5218] c_dd[5219] c_dd[5220] c_dd[5221] c_dd[5222] c_dd[5223] c_dd[5224] c_dd[5225] c_dd[5226] c_dd[5227] c_dd[5228] c_dd[5229] c_dd[5230] c_dd[5231] c_dd[5232] c_dd[5233] c_dd[5234] c_dd[5235] c_dd[5236] c_dd[5237] c_dd[5238] c_dd[5239] c_dd[5240] c_dd[5241] c_dd[5242] c_dd[5243] c_dd[5244] c_dd[5245] c_dd[5246] c_dd[5247] c_dd[5248] c_dd[5249] c_dd[5250] c_dd[5251] c_dd[5252] c_dd[5253] c_dd[5254] c_dd[5255] c_dd[5256] c_dd[5257] c_dd[5258] c_dd[5259] c_dd[5260] c_dd[5261] c_dd[5262] c_dd[5263] c_dd[5264] c_dd[5265] c_dd[5266] c_dd[5267] c_dd[5268] c_dd[5269] c_dd[5270] c_dd[5271] c_dd[5272] c_dd[5273] c_dd[5274] c_dd[5275] c_dd[5276] c_dd[5277] c_dd[5278] c_dd[5279] c_dd[5280] c_dd[5281] c_dd[5282] c_dd[5283] c_dd[5284] c_dd[5285] c_dd[5286] c_dd[5287] c_dd[5288] c_dd[5289] c_dd[5290] c_dd[5291] c_dd[5292] c_dd[5293] c_dd[5294] c_dd[5295] c_dd[5296] c_dd[5297] c_dd[5298] c_dd[5299] c_dd[5300] c_dd[5301] c_dd[5302] c_dd[5303] c_dd[5304] c_dd[5305] c_dd[5306] c_dd[5307] c_dd[5308] c_dd[5309] c_dd[5310] c_dd[5311] c_dd[5312] c_dd[5313] c_dd[5314] c_dd[5315] c_dd[5316] c_dd[5317] c_dd[5318] c_dd[5319] c_dd[5320] c_dd[5321] c_dd[5322] c_dd[5323] c_dd[5324] c_dd[5325] c_dd[5326] c_dd[5327] c_dd[5328] c_dd[5329] c_dd[5330] c_dd[5331] c_dd[5332] c_dd[5333] c_dd[5334] c_dd[5335] c_dd[5336] c_dd[5337] c_dd[5338] c_dd[5339] c_dd[5340] c_dd[5341] c_dd[5342] c_dd[5343] c_dd[5344] c_dd[5345] c_dd[5346] c_dd[5347] c_dd[5348] c_dd[5349] c_dd[5350] c_dd[5351] c_dd[5352] c_dd[5353] c_dd[5354] c_dd[5355] c_dd[5356] c_dd[5357] c_dd[5358] c_dd[5359] c_dd[5360] c_dd[5361] c_dd[5362] c_dd[5363] c_dd[5364] c_dd[5365] c_dd[5366] c_dd[5367] c_dd[5368] c_dd[5369] c_dd[5370] c_dd[5371] c_dd[5372] c_dd[5373] c_dd[5374] c_dd[5375] c_dd[5376] c_dd[5377] c_dd[5378] c_dd[5379] c_dd[5380] c_dd[5381] c_dd[5382] c_dd[5383] c_dd[5384] c_dd[5385] c_dd[5386] c_dd[5387] c_dd[5388] c_dd[5389] c_dd[5390] c_dd[5391] c_dd[5392] c_dd[5393] c_dd[5394] c_dd[5395] c_dd[5396] c_dd[5397] c_dd[5398] c_dd[5399] c_dd[5400] c_dd[5401] c_dd[5402] c_dd[5403] c_dd[5404] c_dd[5405] c_dd[5406] c_dd[5407] c_dd[5408] c_dd[5409] c_dd[5410] c_dd[5411] c_dd[5412] c_dd[5413] c_dd[5414] c_dd[5415] c_dd[5416] c_dd[5417] c_dd[5418] c_dd[5419] c_dd[5420] c_dd[5421] c_dd[5422] c_dd[5423] c_dd[5424] c_dd[5425] c_dd[5426] c_dd[5427] c_dd[5428] c_dd[5429] c_dd[5430] c_dd[5431] c_dd[5432] c_dd[5433] c_dd[5434] c_dd[5435] c_dd[5436] c_dd[5437] c_dd[5438] c_dd[5439] c_dd[5440] c_dd[5441] c_dd[5442] c_dd[5443] c_dd[5444] c_dd[5445] c_dd[5446] c_dd[5447] c_dd[5448] c_dd[5449] c_dd[5450] c_dd[5451] c_dd[5452] c_dd[5453] c_dd[5454] c_dd[5455] c_dd[5456] c_dd[5457] c_dd[5458] c_dd[5459] c_dd[5460] c_dd[5461] c_dd[5462] c_dd[5463] c_dd[5464] c_dd[5465] c_dd[5466] c_dd[5467] c_dd[5468] c_dd[5469] c_dd[5470] c_dd[5471] c_dd[5472] c_dd[5473] c_dd[5474] c_dd[5475] c_dd[5476] c_dd[5477] c_dd[5478] c_dd[5479] c_dd[5480] c_dd[5481] c_dd[5482] c_dd[5483] c_dd[5484] c_dd[5485] c_dd[5486] c_dd[5487] c_dd[5488] c_dd[5489] c_dd[5490] c_dd[5491] c_dd[5492] c_dd[5493] c_dd[5494] c_dd[5495] c_dd[5496] c_dd[5497] c_dd[5498] c_dd[5499] c_dd[5500] c_dd[5501] c_dd[5502] c_dd[5503] c_dd[5504] c_dd[5505] c_dd[5506] c_dd[5507] c_dd[5508] c_dd[5509] c_dd[5510] c_dd[5511] c_dd[5512] c_dd[5513] c_dd[5514] c_dd[5515] c_dd[5516] c_dd[5517] c_dd[5518] c_dd[5519] c_dd[5520] c_dd[5521] c_dd[5522] c_dd[5523] c_dd[5524] c_dd[5525] c_dd[5526] c_dd[5527] c_dd[5528] c_dd[5529] c_dd[5530] c_dd[5531] c_dd[5532] c_dd[5533] c_dd[5534] c_dd[5535] c_dd[5536] c_dd[5537] c_dd[5538] c_dd[5539] c_dd[5540] c_dd[5541] c_dd[5542] c_dd[5543] c_dd[5544] c_dd[5545] c_dd[5546] c_dd[5547] c_dd[5548] c_dd[5549] c_dd[5550] c_dd[5551] c_dd[5552] c_dd[5553] c_dd[5554] c_dd[5555] c_dd[5556] c_dd[5557] c_dd[5558] c_dd[5559] c_dd[5560] c_dd[5561] c_dd[5562] c_dd[5563] c_dd[5564] c_dd[5565] c_dd[5566] c_dd[5567] c_dd[5568] c_dd[5569] c_dd[5570] c_dd[5571] c_dd[5572] c_dd[5573] c_dd[5574] c_dd[5575] c_dd[5576] c_dd[5577] c_dd[5578] c_dd[5579] c_dd[5580] c_dd[5581] c_dd[5582] c_dd[5583] c_dd[5584] c_dd[5585] c_dd[5586] c_dd[5587] c_dd[5588] c_dd[5589] c_dd[5590] c_dd[5591] c_dd[5592] c_dd[5593] c_dd[5594] c_dd[5595] c_dd[5596] c_dd[5597] c_dd[5598] c_dd[5599] c_dd[5600] c_dd[5601] c_dd[5602] c_dd[5603] c_dd[5604] c_dd[5605] c_dd[5606] c_dd[5607] c_dd[5608] c_dd[5609] c_dd[5610] c_dd[5611] c_dd[5612] c_dd[5613] c_dd[5614] c_dd[5615] c_dd[5616] c_dd[5617] c_dd[5618] c_dd[5619] c_dd[5620] c_dd[5621] c_dd[5622] c_dd[5623] c_dd[5624] c_dd[5625] c_dd[5626] c_dd[5627] c_dd[5628] c_dd[5629] c_dd[5630] c_dd[5631] c_dd[5632] c_dd[5633] c_dd[5634] c_dd[5635] c_dd[5636] c_dd[5637] c_dd[5638] c_dd[5639] c_dd[5640] c_dd[5641] c_dd[5642] c_dd[5643] c_dd[5644] c_dd[5645] c_dd[5646] c_dd[5647] c_dd[5648] c_dd[5649] c_dd[5650] c_dd[5651] c_dd[5652] c_dd[5653] c_dd[5654] c_dd[5655] c_dd[5656] c_dd[5657] c_dd[5658] c_dd[5659] c_dd[5660] c_dd[5661] c_dd[5662] c_dd[5663] c_dd[5664] c_dd[5665] c_dd[5666] c_dd[5667] c_dd[5668] c_dd[5669] c_dd[5670] c_dd[5671] c_dd[5672] c_dd[5673] c_dd[5674] c_dd[5675] c_dd[5676] c_dd[5677] c_dd[5678] c_dd[5679] c_dd[5680] c_dd[5681] c_dd[5682] c_dd[5683] c_dd[5684] c_dd[5685] c_dd[5686] c_dd[5687] c_dd[5688] c_dd[5689] c_dd[5690] c_dd[5691] c_dd[5692] c_dd[5693] c_dd[5694] c_dd[5695] c_dd[5696] c_dd[5697] c_dd[5698] c_dd[5699] c_dd[5700] c_dd[5701] c_dd[5702] c_dd[5703] c_dd[5704] c_dd[5705] c_dd[5706] c_dd[5707] c_dd[5708] c_dd[5709] c_dd[5710] c_dd[5711] c_dd[5712] c_dd[5713] c_dd[5714] c_dd[5715] c_dd[5716] c_dd[5717] c_dd[5718] c_dd[5719] c_dd[5720] c_dd[5721] c_dd[5722] c_dd[5723] c_dd[5724] c_dd[5725] c_dd[5726] c_dd[5727] c_dd[5728] c_dd[5729] c_dd[5730] c_dd[5731] c_dd[5732] c_dd[5733] c_dd[5734] c_dd[5735] c_dd[5736] c_dd[5737] c_dd[5738] c_dd[5739] c_dd[5740] c_dd[5741] c_dd[5742] c_dd[5743] c_dd[5744] c_dd[5745] c_dd[5746] c_dd[5747] c_dd[5748] c_dd[5749] c_dd[5750] c_dd[5751] c_dd[5752] c_dd[5753] c_dd[5754] c_dd[5755] c_dd[5756] c_dd[5757] c_dd[5758] c_dd[5759] c_dd[5760] c_dd[5761] c_dd[5762] c_dd[5763] c_dd[5764] c_dd[5765] c_dd[5766] c_dd[5767] c_dd[5768] c_dd[5769] c_dd[5770] c_dd[5771] c_dd[5772] c_dd[5773] c_dd[5774] c_dd[5775] c_dd[5776] c_dd[5777] c_dd[5778] c_dd[5779] c_dd[5780] c_dd[5781] c_dd[5782] c_dd[5783] c_dd[5784] c_dd[5785] c_dd[5786] c_dd[5787] c_dd[5788] c_dd[5789] c_dd[5790] c_dd[5791] c_dd[5792] c_dd[5793] c_dd[5794] c_dd[5795] c_dd[5796] c_dd[5797] c_dd[5798] c_dd[5799] c_dd[5800] c_dd[5801] c_dd[5802] c_dd[5803] c_dd[5804] c_dd[5805] c_dd[5806] c_dd[5807] c_dd[5808] c_dd[5809] c_dd[5810] c_dd[5811] c_dd[5812] c_dd[5813] c_dd[5814] c_dd[5815] c_dd[5816] c_dd[5817] c_dd[5818] c_dd[5819] c_dd[5820] c_dd[5821] c_dd[5822] c_dd[5823] c_dd[5824] c_dd[5825] c_dd[5826] c_dd[5827] c_dd[5828] c_dd[5829] c_dd[5830] c_dd[5831] c_dd[5832] c_dd[5833] c_dd[5834] c_dd[5835] c_dd[5836] c_dd[5837] c_dd[5838] c_dd[5839] c_dd[5840] c_dd[5841] c_dd[5842] c_dd[5843] c_dd[5844] c_dd[5845] c_dd[5846] c_dd[5847] c_dd[5848] c_dd[5849] c_dd[5850] c_dd[5851] c_dd[5852] c_dd[5853] c_dd[5854] c_dd[5855] c_dd[5856] -1 -0.43679 0.294102 -1.44465 -3.60627 -2.55203 2.63489 -7.72091 -0.886267 -2.59214 -0.467791 -1.58425 12.8473 0.0285327 4.05103 0.187059 2.30263 54.3339 -5.02402 17.6858 -1.53601 10.7939 -138.828 5.20241 -50.1022 1.86455 -32.8603 184.387 -1.89112 55.1367 -0.476081 30.7559 -102.573 -7.95559 -34.387 -2.82669 -4.26249 -2.70136 -11.5961 417.747 0.681588 134.313 0.194288 4.15498 0.234248 41.4511 -1530.6 89.5648 -503.002 30.1874 23.6899 30.1306 -163.411 -4010.5 88.4857 -1415.89 22.3616 20.6998 22.6519 -526.49 -1211.91 -2580.09 -0.419342 0.29912 -1.41619 -3.49501 -2.50352 2.56824 -7.46 -0.861668 -2.50461 -0.454718 -1.53083 12.7764 0.0278774 4.0339 0.182129 2.2961 53.0485 -4.88337 17.2694 -1.49147 10.5397 -134.771 5.06081 -48.6432 1.81565 -31.9072 180.088 -1.83786 53.8796 -0.461513 30.0664 -99.3179 -7.73479 -33.2962 -2.74826 -4.14341 -2.62639 -11.2285 412.344 0.66563 132.651 0.189911 4.04533 0.228763 40.9905 -1492.37 87.0556 -490.465 29.3412 22.9956 29.2864 -159.354 -3895.46 86.0816 -1375.35 21.7569 20.178 22.0398 -511.457 -1174.7 -2486.58 -0.331058 0.918895 -0.165912 -4.5061 -5.2656 2.77854 -5.7899 -0.285951 -2.02252 -0.409406 -1.27216 40.168 0.0972681 13.2286 0.058704 8.11161 6.58793 -4.46259 0.55427 -4.85545 -0.21901 -173.232 -10.1692 -59.3316 -4.05683 -35.7706 380.948 2.40631 121.107 3.0889 71.4243 -76.6432 -2.60789 -26.392 -0.814947 -3.71514 -0.887841 -9.3591 1306.42 2.30521 432.191 0.758032 1.62784 0.767301 141.869 -188.841 83.1493 -32.2369 32.4293 90.4696 26.9412 10.4991 -5002.08 -210.522 -1704.61 -68.068 -97.1156 -73.4541 -595.123 -903.917 494.364 -0.304029 0.937116 -0.199206 -4.34285 -5.19301 2.722 -5.47146 -0.277603 -1.91367 -0.397572 -1.2049 40.0006 0.095022 13.1776 0.0578558 8.07692 7.11689 -4.33284 0.777 -4.71429 -0.068013 -167.702 -9.88194 -57.4414 -3.93633 -34.6304 373.056 2.34342 118.642 3.00838 69.9817 -73.1214 -2.53187 -25.1935 -0.791093 -3.60786 -0.861973 -8.94319 1290.69 2.25106 427.048 0.740378 1.59958 0.749373 140.221 -196.969 80.7309 -35.8143 31.4911 87.8385 26.1561 8.7065 -4849.59 -204.585 -1652.7 -66.1478 -94.2708 -71.3834 -577.035 -866.499 554.708 0.311964 -0.531262 0.632613 3.90583 2.90337 -2.76195 5.47901 0.43731 1.80514 0.299982 1.24052 -23.2602 -0.285471 -7.7005 -0.119962 -4.50177 -23.9815 5.13199 -8.36279 4.21227 -6.0788 150.236 5.03755 51.1433 7.39952 31.5998 -210.187 -1.58853 -65.4796 0.640443 -37.9865 72.6316 3.94624 24.0451 1.29576 2.74075 1.33092 7.89199 -756.903 -6.28393 -251.27 -2.20787 -2.79961 -2.13393 -83.0803 677.332 -94.2138 233.052 -30.215 -76.769 -31.0051 82.4285 4338.84 109.732 1472.58 41.099 159.001 41.4514 507.478 857.221 702.606 0.291625 -0.545168 0.639979 3.77255 2.87092 -2.69893 5.22381 0.424941 1.72056 0.291351 1.18521 -23.2352 -0.27788 -7.6939 -0.117157 -4.50154 -23.7856 4.98603 -8.288 4.09132 -6.00604 145.598 4.8942 49.5661 7.1897 30.6273 -206.105 -1.547 -64.2481 0.619661 -37.2847 69.705 3.83467 23.0733 1.2591 2.662 1.29329 7.57086 -749.338 -6.1167 -248.782 -2.14908 -2.73327 -2.07716 -82.2737 667.382 -91.5326 229.548 -29.3527 -74.5621 -30.1221 81.1385 4209.62 106.62 1428.74 39.9375 154.505 40.279 492.382 825.387 634.712 0.21018 0.0427708 1.25883 0.535546 0.0995692 -1.21671 3.73065 0.0245661 1.13302 0.0204851 0.627241 1.86966 -0.0615756 0.348172 -0.037481 -0.0112396 -47.2336 0.462465 -15.9418 0.26688 -9.19743 20.6513 0.0866699 5.39645 -0.526708 2.74327 -7.11646 -0.881109 -2.41684 -0.581203 -1.41868 49.6305 0.265325 15.5791 0.0635281 0.237446 0.0708888 4.53895 60.8083 -1.32033 14.3382 -0.498792 -0.792721 -0.483278 0.732154 1329.54 -4.58221 447.566 -3.8552 -0.553083 -1.98921 152.071 596.913 3.41805 171.117 1.66224 -7.87885 1.01731 38.2984 586.796 1888.8 0.205212 0.043619 1.22232 0.522574 0.0934349 -1.18219 3.63507 0.0239092 1.10422 0.0199446 0.611426 1.86187 -0.0598557 0.353186 -0.0364106 -0.00212279 -45.8968 0.450006 -15.4908 0.259847 -8.93682 20.1162 0.0845839 5.25926 -0.511773 2.67467 -6.79798 -0.856625 -2.30925 -0.56494 -1.35491 48.3261 0.25819 15.171 0.061838 0.231113 0.0689957 4.42101 60.0762 -1.28345 14.2583 -0.484873 -0.770065 -0.469787 0.817502 1292.22 -4.46148 435.005 -3.7508 -0.544062 -1.93624 147.803 581.109 3.32961 166.62 1.61829 -7.65374 0.991244 37.3186 571.181 1840.11 0.177639 0.0367026 1.0522 0.407654 0.427329 -1.19133 3.15388 0.0356973 1.08348 0.0649334 0.684931 1.60901 0.0761417 0.722937 0.141211 0.56061 -39.4768 0.343388 -13.5322 0.45845 -7.80849 15.725 1.95346 4.79225 1.15382 2.68467 -30.7419 -0.773293 -9.12958 -0.527291 -5.36106 41.9611 0.356678 14.2855 0.126316 0.622906 0.133521 4.96518 52.3804 1.65265 21.4978 0.619551 3.0642 0.605479 9.91785 1111.16 -3.0206 377.963 -2.53008 -4.88047 -1.3614 131.003 454.574 38.9634 143.475 11.5798 23.9547 12.001 42.9352 496.14 1599.41 0.173624 0.037852 1.02128 0.398332 0.411925 -1.15745 3.0747 0.0347346 1.05621 0.0631677 0.667622 1.6113 0.0740619 0.718572 0.137352 0.554524 -38.3519 0.334237 -13.1468 0.446151 -7.58577 15.3282 1.89987 4.67252 1.1224 2.61815 -29.7633 -0.751775 -8.83401 -0.512502 -5.18685 40.8727 0.347034 13.9146 0.122897 0.605948 0.129903 4.83596 51.9433 1.6075 21.2411 0.602613 2.98045 0.588928 9.75663 1079.83 -2.94335 367.31 -2.46239 -4.75242 -1.32588 127.313 442.743 37.8942 139.756 11.2622 23.3017 11.6719 41.8326 483.065 1558.93 0.237035 0.0404805 1.46258 0.702788 -0.317229 -1.27056 4.20416 0.144954 1.39835 0.0994239 0.829808 1.75482 0.0917365 0.727419 0.0496916 0.446769 -54.8937 2.19908 -18.8827 1.36241 -11.0234 27.0821 -0.579301 7.56245 -0.0502079 4.22122 22.8879 0.243357 6.89645 0.306306 3.92922 55.9158 1.33867 18.6291 0.457499 0.944355 0.452373 6.21208 56.9166 1.99009 22.0576 0.714712 1.08879 0.712937 9.4334 1545.29 -36.5086 526.869 -14.2992 -20.3895 -12.457 183.265 782.618 -8.86833 233.697 -3.67472 2.00465 -4.2661 59.7079 661.027 2099.38 0.230729 0.0399395 1.42171 0.683904 -0.309435 -1.23522 4.09022 0.140959 1.36045 0.0966868 0.80733 1.71884 0.0892103 0.711496 0.0483303 0.43694 -53.3692 2.13847 -18.3584 1.3249 -10.7172 26.3446 -0.563225 7.35706 -0.0487093 4.10673 22.2909 0.236687 6.71772 0.297915 3.82776 54.3911 1.30178 18.1212 0.444889 0.918352 0.439905 6.04271 55.6144 1.93529 21.5385 0.695028 1.05896 0.693302 9.20301 1502.46 -35.5025 512.268 -13.9051 -19.8285 -12.1138 178.187 761.208 -8.62189 227.311 -3.57275 1.9515 -4.14778 58.0819 642.947 2042.42 0.333187 -0.0782162 2.00921 2.77851 -0.568904 -2.61577 5.87753 0.371822 2.09834 0.271325 1.22364 -3.55962 0.397652 -1.22226 0.2941 -0.690248 -75.5529 2.55974 -23.5225 2.42005 -14.4511 106.907 -1.00915 37.5937 -1.85744 23.8463 40.51 -0.313494 13.3161 -0.674396 7.90144 78.0299 3.37098 27.2681 1.1894 2.49297 1.18263 9.95052 -117.272 8.56928 -39.8796 2.95578 6.31854 2.96161 -13.8331 2128.21 -41.4724 679.311 -15.119 -38.2762 -12.5354 206.884 3087.8 -10.409 1071.11 -5.28813 -24.0684 -3.80376 386.985 921.617 2447.42 0.317199 -0.0926013 1.96813 2.68706 -0.525589 -2.55123 5.6551 0.361387 2.02029 0.263633 1.17766 -3.81867 0.38651 -1.30778 0.285689 -0.743013 -73.7374 2.4866 -22.9636 2.35054 -14.1073 103.672 -0.98379 36.4602 -1.80941 23.1301 38.3965 -0.306182 12.6151 -0.65758 7.48265 75.3424 3.2764 26.337 1.15606 2.42237 1.14947 9.61605 -121.752 8.32916 -41.3545 2.87295 6.13782 2.87863 -14.3121 2074.53 -40.2809 662.258 -14.6854 -37.1688 -12.1737 201.744 2997.1 -10.1698 1039.7 -5.15791 -23.4665 -3.71521 375.673 891.446 2351.78 -0.037579 0.00464357 -0.237247 0.0220305 -0.311813 0.305138 -0.666644 -0.0942982 -0.227884 -0.130839 -0.0751933 0.198832 0.0192123 0.0617972 -0.0429562 0.190459 8.90383 -0.51117 3.28193 -0.187712 2.15192 0.84741 1.54334 0.249351 1.2086 0.0224179 22.475 0.383114 7.72806 -0.437941 4.91155 -8.86699 -0.844535 -3.0087 -0.292371 -1.16999 -0.301665 -1.03985 6.42243 0.415919 2.04499 0.152577 -0.92598 0.175769 0.613601 -250.643 8.82095 -89.5696 2.63854 2.68282 2.38532 -33.9454 24.4735 29.8027 7.55249 9.52961 23.3753 10.4399 2.20056 -104.827 -295.451 -0.0366071 0.00435624 -0.230561 0.0212805 -0.302941 0.296643 -0.648824 -0.0916972 -0.221788 -0.12723 -0.0732354 0.189906 0.0186804 0.0589443 -0.0417734 0.184512 8.65548 -0.497085 3.19048 -0.182557 2.092 0.821286 1.50072 0.241546 1.17521 0.0212408 21.8451 0.372527 7.51155 -0.42587 4.77405 -8.62739 -0.821239 -2.92737 -0.284306 -1.13771 -0.293344 -1.01172 6.17093 0.404405 1.96376 0.148354 -0.900483 0.170905 0.588384 -243.677 8.57794 -87.0811 2.56587 2.60927 2.31963 -33.003 23.7454 28.9797 7.32626 9.26643 22.7295 10.1516 2.13376 -101.98 -287.566 0.0388123 -0.00473178 0.244799 -0.0225063 0.320852 -0.314187 0.688719 0.100147 0.265887 0.0219827 0.0986795 -0.201412 0.0780535 -0.0625297 -0.229055 -0.190521 -9.18636 0.492814 -2.87575 0.454163 -1.80702 -0.864761 -0.65468 -1.31214 -0.614831 -0.890946 -23.1233 -1.67709 -8.42468 -0.91563 -4.97001 9.16149 0.896676 3.37865 0.31971 0.205202 0.313723 1.34847 -6.49277 1.68472 -2.06568 0.55588 -4.94866 0.51505 -0.619723 258.589 -8.45202 82.8315 -2.44364 -7.65691 -2.63433 25.3993 -24.9655 -12.6848 -28.0794 -3.87326 -11.9388 -4.3968 -22.8702 108.314 305.641 0.0378524 -0.00432976 0.237807 -0.021643 0.311544 -0.30539 0.670698 0.097386 0.258879 0.0213793 0.0961561 -0.189991 0.0759019 -0.0588473 -0.222728 -0.184085 -8.92839 0.479253 -2.7949 0.441672 -1.75625 -0.836229 -0.636569 -1.27435 -0.597808 -0.865403 -22.4687 -1.63078 -8.18668 -0.890329 -4.82954 8.91738 0.871952 3.28833 0.310895 0.199567 0.305073 1.31223 -6.18696 1.63828 -1.96641 0.540558 -4.81197 0.500855 -0.588496 251.368 -8.21951 80.5175 -2.37646 -7.4464 -2.56188 24.6889 -24.1866 -12.3339 -27.2741 -3.7661 -11.6082 -4.27518 -22.2286 105.402 297.666 -0.299863 0.0978026 -1.50632 -1.31477 -0.355679 1.53779 -5.3089 0.138531 -1.70223 -0.0278067 -1.09295 4.27353 -0.0436378 1.71174 -0.0584929 1.07969 56.5773 1.22299 18.0462 -0.613666 9.78822 -50.6165 -0.862561 -18.8918 0.565925 -11.363 25.7789 1.40739 8.17801 0.536903 5.13687 -70.5663 1.16076 -22.9465 0.432344 -0.325773 0.414359 -7.25893 138.973 -0.920696 52.5478 -0.267177 -1.22498 -0.31158 21.7572 -1593.08 -27.8652 -516.59 -7.0484 6.17463 -8.20041 -162.574 -1462.25 -20.8949 -528.273 -4.49425 5.35293 -5.61603 -203.926 -833.971 -2136.45 -0.289748 0.0995817 -1.46864 -1.27448 -0.353337 1.49742 -5.14607 0.134754 -1.6498 -0.0269843 -1.05948 4.2523 -0.0423883 1.69677 -0.0567991 1.06933 55.0887 1.18991 17.5725 -0.595993 9.53296 -49.1425 -0.838078 -18.3444 0.551182 -11.0337 25.3369 1.3689 8.04255 0.52257 5.04942 -68.4741 1.12914 -22.2649 0.420551 -0.316294 0.403062 -7.04238 137.226 -0.894311 51.7947 -0.259466 -1.18946 -0.302646 21.3897 -1550.48 -27.1088 -502.791 -6.85829 5.99042 -7.97834 -158.241 -1420.4 -20.3052 -513.193 -4.36595 5.22208 -5.45657 -198.127 -809.671 -2069.88 0.221846 -0.0665312 1.08077 0.873475 0.851154 -1.36629 3.93034 -0.220721 1.37558 -0.0174856 0.804356 -2.89413 -0.0256122 -0.913484 0.0762985 -0.727347 -40.5824 -2.38333 -13.1218 -0.329862 -7.32407 33.6372 2.1147 12.1547 0.117182 7.27891 -61.4199 0.148286 -20.503 -0.444986 -12.4814 52.2543 -1.90694 18.0148 -0.622911 -0.0963245 -0.63977 6.40788 -93.9767 -0.567812 -30.233 -0.142225 1.62201 -0.177205 -9.309 1142.6 48.2523 373.842 15.9927 10.0218 15.7001 119.947 971.829 43.5818 343.393 11.9592 5.94613 12.9634 128.088 617.624 1604.13 0.214959 -0.0665557 1.05256 0.847707 0.830767 -1.32944 3.81508 -0.214648 1.33535 -0.0170259 0.780782 -2.85443 -0.0249241 -0.901684 0.0741597 -0.715348 -39.4927 -2.31783 -12.7698 -0.321063 -7.12811 32.6768 2.05605 11.8084 0.113584 7.07148 -59.8366 0.144042 -19.9746 -0.432907 -12.1595 50.752 -1.85448 17.4975 -0.605776 -0.0938684 -0.62217 6.22428 -92.2507 -0.552545 -29.6882 -0.138439 1.57652 -0.172453 -9.14888 1111.63 46.9258 363.714 15.5531 9.75088 15.2686 116.701 944.39 42.3735 333.707 11.6273 5.77499 12.6037 124.482 600.045 1556.7 0.27806 -0.0853718 1.37543 1.16625 0.547479 -1.47807 4.92473 -0.150596 1.74917 -0.052781 1.1466 -3.7221 -0.0364306 -0.995504 -0.148769 -0.510983 -51.6533 -1.06808 -16.2577 0.246421 -8.72922 44.906 0.00907222 16.9818 -1.20876 10.4555 -39.5662 1.38926 -12.8066 0.771887 -7.44651 65.4682 -1.27258 22.7971 -0.466209 -0.394424 -0.461459 8.27025 -120.952 -0.805695 -35.0397 -0.262203 -3.24623 -0.290322 -8.10359 1454.36 24.5297 467.518 6.25617 0.252005 7.16097 144.266 1297.35 3.97115 472.962 -0.937144 -18.3619 0.00586861 185.392 773.768 2001.75 0.26909 -0.0861707 1.34021 1.13125 0.537634 -1.43874 4.77732 -0.146472 1.69705 -0.0513629 1.11263 -3.68751 -0.0354569 -0.990772 -0.144719 -0.510576 -50.2791 -1.03907 -15.8262 0.239102 -8.49878 43.6124 0.00834566 16.4948 -1.17602 10.1558 -38.664 1.35066 -12.5167 0.750239 -7.27926 63.5594 -1.23775 22.1338 -0.45344 -0.38388 -0.448821 8.03057 -119.086 -0.784142 -34.5638 -0.255203 -3.15784 -0.282545 -8.0441 1415.18 23.8616 454.937 6.08661 0.254761 6.96633 140.393 1260.49 3.85237 459.556 -0.914279 -17.867 0.00257194 180.155 751.508 1941.15 -0.0346843 -0.0304263 -0.274578 0.598206 -0.185093 0.0596041 -0.623641 -0.0669799 -0.171446 -0.040249 -0.018348 -1.36538 -0.221636 -0.337386 -0.0835932 0.0763548 10.2677 0.546309 3.34756 0.0784745 1.83076 23.0071 -0.122366 7.40842 0.198687 4.39199 13.2017 -1.27973 5.37744 -0.525524 3.59727 -8.33201 -0.601889 -2.45694 -0.203018 -0.366299 -0.187564 -0.600932 -44.7845 -4.79379 -12.392 -1.63165 -1.81791 -1.59284 -2.40192 -288.69 -11.1405 -94.9701 -3.85293 -2.43806 -4.17428 -30.8977 664.424 -0.414485 217.341 1.10097 6.34728 0.329446 68.999 -98.7212 -402.233 -0.0356445 -0.0342575 -0.262941 0.577529 -0.172188 0.0557987 -0.623429 -0.06518 -0.172397 -0.0391954 -0.0212876 -1.42857 -0.215565 -0.361745 -0.0813687 0.0539709 9.90817 0.530526 3.22965 0.0755425 1.7647 22.2918 -0.119693 7.17687 0.192289 4.25438 12.5562 -1.24479 5.13488 -0.511527 3.44131 -8.25277 -0.585709 -2.43951 -0.197561 -0.356697 -0.182533 -0.601237 -45.7271 -4.66249 -12.7772 -1.58696 -1.76952 -1.54923 -2.57866 -279.292 -10.8198 -91.8701 -3.74197 -2.35639 -4.05462 -29.8839 644.539 -0.416624 210.82 1.06614 6.15447 0.315713 66.9165 -97.3328 -399.06 -0.0438492 -0.0349055 -0.384306 -0.229525 0.502403 0.342226 -0.775929 0.174981 -0.236952 -0.0100315 -0.131609 -1.49819 -0.076373 -0.422038 -0.261695 -0.226323 14.4322 2.67324 5.29379 0.122365 3.46438 -8.8356 -8.1234 -2.72593 -5.56904 -1.53399 -36.1937 1.48927 -11.0342 -1.53903 -6.38591 -10.312 1.54153 -3.24823 0.464894 -0.100515 0.492014 -0.950958 -48.4319 -1.65692 -14.4803 -0.609653 -5.66501 -0.570508 -3.71631 -406.356 -51.4234 -144.727 -19.4985 -3.65909 -17.8495 -54.5368 -255.242 -157.237 -81.1973 -50.8274 -108.251 -51.0358 -24.1131 -121.859 -478.936 -0.0422821 -0.033073 -0.374454 -0.222415 0.487085 0.333182 -0.751349 0.17016 -0.229355 -0.009744 -0.127336 -1.43807 -0.0742563 -0.404124 -0.254456 -0.216304 14.0481 2.59959 5.15243 0.11913 3.37165 -8.5768 -7.89906 -2.64566 -5.41516 -1.4886 -35.1425 1.44823 -10.7121 -1.49646 -6.19911 -9.9993 1.49906 -3.1492 0.45209 -0.097646 0.478462 -0.921568 -46.6898 -1.611 -13.9453 -0.592761 -5.50832 -0.554697 -3.56851 -395.406 -50.0065 -140.821 -18.9612 -3.56077 -17.3577 -53.0615 -247.909 -152.894 -78.8592 -49.4237 -105.26 -49.6264 -23.4144 -118.247 -464.241 0.0294587 0.0250178 0.234818 -0.510633 0.170538 -0.0639176 0.529548 0.0372422 0.168736 0.0619654 0.0529395 1.12326 0.0430202 0.398778 0.0845748 0.157368 -8.78174 -0.529474 -3.00329 -0.460146 -1.52496 -19.6398 -0.725223 -6.0732 -0.452128 -3.46587 -12.176 -2.05663 -4.34726 -1.20931 -2.68457 7.07431 0.337019 2.29135 0.104909 0.557409 0.105862 0.720995 36.8492 0.934973 12.8146 0.269936 1.83689 0.291657 4.62148 246.917 10.6962 83.8595 3.66577 9.4615 3.6029 28.9338 -567.189 -15.6293 -180.7 -5.56101 -10.8609 -5.75507 -54.0971 83.816 338.645 0.0302444 0.0282218 0.224952 -0.493066 0.159331 -0.0603522 0.529107 0.0362549 0.168816 0.0603029 0.0543515 1.17637 0.041872 0.415844 0.0823094 0.16993 -8.47585 -0.514272 -2.89913 -0.446807 -1.46991 -19.0308 -0.704619 -5.883 -0.438886 -3.35655 -11.6056 -1.99955 -4.14879 -1.17551 -2.56323 7.00473 0.328078 2.27012 0.102135 0.542447 0.103062 0.715178 37.6486 0.910014 13.0672 0.262778 1.78768 0.283897 4.69655 238.91 10.39 81.1457 3.56074 9.18837 3.49975 28.0009 -550.245 -15.1866 -175.277 -5.40382 -10.5464 -5.59236 -52.4555 82.6168 335.909 0.124693 0.122103 0.808863 -0.514851 -0.26634 -0.380223 2.23057 -0.0637671 0.69727 -0.0987096 0.381305 5.38986 0.0100012 1.56672 -0.241736 0.757897 -30.2735 -1.63474 -9.62118 -1.53553 -5.27225 -19.7442 1.77555 -6.95441 0.34756 -3.93081 19.524 -2.36412 6.6315 -2.06197 4.05447 29.7508 -0.536725 9.5162 -0.175112 -0.841522 -0.17708 2.89299 175.857 0.243699 53.6798 0.0641369 -5.172 0.0531265 14.5537 851.422 33.2995 275.424 11.54 31.6667 11.3786 86.2554 -569.643 32.5419 -197.825 10.4943 4.53931 10.5944 -71.3526 352.204 1473.18 0.125591 0.129304 0.777351 -0.491211 -0.276633 -0.364839 2.20748 -0.0618966 0.690886 -0.0958554 0.37858 5.4694 0.00983157 1.59968 -0.234876 0.782868 -29.2655 -1.58802 -9.29789 -1.49141 -5.09158 -19.0176 1.72814 -6.70119 0.340036 -3.78523 19.6211 -2.29802 6.66151 -2.00391 4.07081 29.2707 -0.520931 9.36757 -0.169948 -0.817145 -0.171862 2.85136 175.934 0.23927 53.8439 0.0631595 -5.0252 0.0524485 14.7021 824.687 32.3505 266.739 11.211 30.7602 11.0544 83.5101 -550.421 31.6744 -191.185 10.2147 4.45388 10.3125 -68.9802 345.508 1450.46 -0.130297 -0.12735 -0.851184 0.521172 0.41204 0.335102 -2.33028 -0.00132475 -0.820277 0.0357567 -0.555638 -5.61862 -0.0927722 -2.04703 -0.0128625 -1.43423 31.8605 0.925098 10.6159 1.08014 5.92004 19.986 0.233465 5.77845 0.360888 3.11129 -30.0339 2.67387 -11.6293 2.33619 -7.62714 -31.0784 -0.0416525 -10.7551 -0.0215174 0.281887 -0.0245437 -3.85152 -183.291 -2.03247 -64.8852 -0.75117 -0.328602 -0.739466 -24.2111 -896.083 -20.1188 -299.075 -6.69631 -23.2699 -6.316 -99.9902 576.616 6.18022 175.952 2.32635 9.13467 1.95655 47.5639 -367.909 -1537.84 -0.131119 -0.134598 -0.818338 0.497187 0.418631 0.320876 -2.30514 -0.00140063 -0.81073 0.0346377 -0.548242 -5.69598 -0.09032 -2.06811 -0.0126982 -1.44136 30.8055 0.897941 10.2641 1.04857 5.72085 19.2495 0.225397 5.55658 0.348821 2.98766 -29.8525 2.5992 -11.5252 2.27054 -7.5472 -30.568 -0.0414998 -10.5743 -0.0212596 0.272935 -0.0242027 -3.78413 -183.252 -1.97871 -64.7698 -0.731244 -0.323649 -0.719859 -24.1028 -868.056 -19.5331 -289.717 -6.50083 -22.5945 -6.13142 -96.8592 557.138 5.97836 169.894 2.25191 8.84196 1.89186 45.8408 -360.833 -1513.66 0.145568 0.138658 0.991946 -0.504775 -0.949743 -0.221265 2.60114 -0.0072947 0.925035 0.00575735 0.56917 6.1075 0.124432 2.25358 0.210165 1.35342 -37.1436 -0.994833 -11.9803 -1.34592 -6.59308 -19.354 1.09915 -6.35671 0.945285 -3.94292 68.8003 -1.91558 23.8663 -2.35666 14.747 34.6809 -0.0313197 12.0853 0.00151117 0.0902269 -0.00960493 4.387 199.133 2.71868 71.1097 0.999187 4.59407 0.996249 26.9163 1044.81 21.886 341.283 7.55018 28.7565 7.01781 108.843 -558.348 19.5449 -185.037 5.84516 16.097 6.58293 -60.801 410.496 1702.63 0.145985 0.145634 0.95518 -0.481208 -0.941559 -0.210162 2.56866 -0.00698049 0.912646 0.00573102 0.56143 6.17222 0.121106 2.26925 0.204555 1.36295 -35.9423 -0.965746 -11.5907 -1.307 -6.37518 -18.6342 1.07044 -6.11865 0.921308 -3.7962 67.5513 -1.86183 23.4253 -2.29044 14.471 34.0723 -0.0294546 11.8683 0.0018068 0.088912 -0.00900214 4.30498 198.675 2.64599 70.8287 0.972419 4.47141 0.969557 26.7354 1012.67 21.2514 330.756 7.3311 27.9295 6.81382 105.466 -539.362 19.0368 -178.723 5.6941 15.6934 6.41197 -58.711 402.257 1673.98 0.0349016 0.0592941 0.0668376 -0.633127 0.0583602 0.583111 0.637069 0.062569 0.193933 0.0354849 0.102981 2.66911 0.192271 0.817735 0.0840771 0.438868 -2.42724 -0.574947 -0.606167 -0.202463 -0.161002 -24.3073 -0.130376 -8.23562 0.495085 -4.93503 -3.90667 2.7466 -0.780235 1.20826 -0.373692 8.55302 0.563075 2.69039 0.194439 0.324404 0.183075 0.78764 87.6329 4.16646 27.6698 1.42626 1.84041 1.39659 8.17352 67.5654 10.9939 18.7476 3.66827 4.02112 4.30543 3.75567 -701.561 -4.56053 -237.354 -1.96197 6.87991 -1.95534 -81.3403 101.585 515.442 0.0379859 0.0675171 0.0564249 -0.606858 0.040293 0.571577 0.655371 0.0609451 0.200576 0.0346265 0.107413 2.80838 0.187064 0.866237 0.0819312 0.469554 -2.19945 -0.557591 -0.535589 -0.195258 -0.123766 -23.467 -0.12529 -7.95116 0.48335 -4.76423 -3.20564 2.67159 -0.559996 1.17598 -0.243761 8.63511 0.548447 2.72249 0.18938 0.316523 0.17833 0.801553 89.813 4.0536 28.441 1.38764 1.79339 1.35878 8.46093 62.6827 10.6626 17.2195 3.55727 3.87978 4.17721 3.31203 -678.933 -4.40599 -229.702 -1.89844 6.72719 -1.89157 -78.7194 101.602 517.953 0.0086937 0.0149103 0.0216096 -0.1594 -0.0422077 0.156098 0.158572 0.043348 0.0456424 0.0476197 0.0251054 0.670237 -0.022736 0.202806 -0.0193975 0.117062 -0.791337 -0.749533 -0.231678 -1.2754 -0.122785 -6.12053 -1.48386 -2.02603 -1.02601 -1.15507 3.11592 -1.03591 1.02082 -1.04733 0.454363 2.12843 0.386397 0.646184 0.12653 0.424632 0.131742 0.172458 21.9956 -0.487525 6.89012 -0.184043 -0.412759 -0.195016 1.99745 22.0916 14.1339 6.77258 5.16772 24.009 4.69426 1.87021 -176.659 -29.1012 -58.8491 -9.56176 -20.4343 -10.0033 -19.675 25.2765 128.707 0.00943615 0.0168918 0.0189337 -0.152865 -0.0450369 0.152896 0.162906 0.0421765 0.0472941 0.0463347 0.026178 0.703421 -0.0220844 0.214459 -0.0188197 0.124219 -0.730467 -0.728484 -0.212213 -1.2398 -0.111437 -5.91047 -1.44254 -1.95624 -0.99722 -1.1148 3.1739 -1.00713 1.04087 -1.01816 0.470854 2.1469 0.375954 0.654162 0.123113 0.413173 0.12818 0.176351 22.5047 -0.473549 7.0725 -0.178784 -0.400451 -0.189455 2.06683 20.7494 13.737 6.34037 5.02272 23.339 4.56241 1.73607 -170.991 -28.2911 -56.9576 -9.29557 -19.8613 -9.72485 -19.0408 25.2635 129.217 0.0032472 0.00813585 -0.00743198 -0.0714887 0.313065 -0.137817 0.0600562 0.029258 0.0232733 0.0190525 0.0246247 0.366117 0.0381468 0.125413 -0.0397511 0.121051 0.29006 -0.70317 0.095498 -0.614003 0.0575931 -2.74264 0.531033 -0.95721 1.04037 -0.551395 -22.5292 -0.0933593 -6.70576 -0.0651203 -3.7476 0.809667 0.260197 0.299003 0.0867206 0.169854 0.087104 0.119643 12.0193 0.825772 4.08108 0.249724 -0.855132 0.247554 1.41209 -8.26977 13.1707 -2.73864 4.26977 11.495 4.40081 -0.951379 -79.139 9.99886 -27.3134 3.29922 19.7422 3.6821 -9.77881 9.63623 57.9463 0.00370861 0.00925358 -0.00839329 -0.0683183 0.302184 -0.133392 0.0632841 0.0284645 0.024264 0.0185431 0.0249353 0.385002 0.0371074 0.131627 -0.0386302 0.123537 0.303946 -0.683559 0.100193 -0.596836 0.0604678 -2.64387 0.516579 -0.923009 1.01192 -0.531467 -21.8266 -0.0906737 -6.49362 -0.0631771 -3.62788 0.830634 0.25314 0.305229 0.084369 0.165312 0.0847418 0.121194 12.3136 0.803272 4.17741 0.242932 -0.831016 0.240821 1.44296 -8.45236 12.8034 -2.80064 4.1506 11.1736 4.27806 -0.971405 -76.5103 9.72678 -26.4096 3.20943 19.2023 3.5818 -9.45774 9.75429 58.6257 -0.0948987 -0.133259 -0.538466 1.06451 0.975289 -0.544632 -1.71153 0.124301 -0.520392 0.103566 -0.328413 -5.92679 0.169592 -1.6952 0.182662 -0.968486 20.0825 1.39561 6.51899 1.27773 3.67884 40.8777 -3.15588 14.7762 -2.47845 9.16835 -70.7883 1.6516 -22.9879 1.06677 -12.9782 -22.8892 1.07991 -7.19261 0.346124 0.892198 0.345473 -2.09489 -193.846 3.63199 -58.5883 1.26522 3.89095 1.23078 -15.4557 -564.142 -27.9237 -185.049 -10.2744 -25.8629 -10.0291 -59.8047 1179.9 -57.3488 417.031 -18.4665 -43.2752 -19.1227 155.206 -271.334 -1277.61 -0.0986829 -0.14518 -0.510049 1.02121 0.974405 -0.536814 -1.72106 0.120707 -0.525006 0.100516 -0.330857 -6.10009 0.164754 -1.76085 0.177344 -1.00947 19.2738 1.35473 6.25387 1.23991 3.52542 39.4814 -3.07113 14.2779 -2.4131 8.86057 -69.773 1.60475 -22.6678 1.03563 -12.8092 -22.7608 1.04865 -7.16235 0.336083 0.865875 0.33545 -2.09348 -195.771 3.52836 -59.3996 1.22913 3.77759 1.19565 -15.8407 -543.797 -27.1088 -178.342 -9.97537 -25.1011 -9.73746 -57.6162 1142.17 -55.8113 403.779 -17.9717 -42.1395 -18.6104 150.328 -268.308 -1268.83 -0.0854448 -0.122847 -0.430362 1.02112 0.203079 -0.254759 -1.54351 0.0973719 -0.542806 0.0738227 -0.329181 -5.47475 0.119166 -1.86828 0.0511706 -1.076 16.0265 1.21667 5.77089 0.857359 3.17324 39.2078 -1.12642 14.3278 -1.06744 8.88612 -15.1103 -0.246269 -2.88759 0.324836 -0.770334 -20.653 0.843295 -7.14179 0.262618 0.631013 0.271971 -2.55291 -179.177 2.54523 -60.6888 0.822106 1.05515 0.836188 -20.9037 -449.975 -24.2137 -158.268 -8.97996 -17.5909 -8.47956 -58.4027 1131.66 -18.3941 402.973 -6.30242 -16.2762 -6.46672 151.657 -244.889 -1163.53 -0.0894045 -0.134846 -0.40511 0.979209 0.223162 -0.254845 -1.55692 0.0945235 -0.546548 0.0715962 -0.33145 -5.65603 0.115722 -1.92765 0.0494857 -1.11311 15.3332 1.18077 5.52755 0.831171 3.03447 37.8612 -1.09765 13.8431 -1.04099 8.58686 -15.6192 -0.240718 -3.11805 0.314197 -0.935785 -20.5795 0.818593 -7.11068 0.254889 0.611922 0.263983 -2.5381 -181.41 2.47164 -61.4097 0.798261 1.02014 0.811961 -21.1275 -432.845 -23.5018 -152.322 -8.71688 -17.058 -8.23086 -56.26 1095.33 -17.9311 390.132 -6.14311 -15.885 -6.30353 146.885 -242.533 -1157.54 0.0820084 0.118117 0.406031 -0.993305 -0.04869 0.169117 1.48179 -0.0903523 0.510356 -0.0617535 0.336422 5.26581 -0.102758 1.8184 0.0405893 1.18399 -15.1167 -1.22858 -5.19517 -0.742777 -2.79505 -38.1398 2.0725 -13.1173 1.87035 -7.91614 3.96681 -0.115908 -0.577194 0.0937853 -1.20226 19.8287 -0.781855 6.76148 -0.243422 -0.524942 -0.252338 2.35848 172.358 -2.19194 58.8418 -0.718372 0.9247 -0.714285 20.5616 424.397 24.3585 144.616 9.08346 15.355 8.516 50.0911 -1100.84 36.7095 -376.197 12.7119 31.8604 12.4201 -132.035 235.126 1117.96 0.0858892 0.129824 0.381818 -0.952539 -0.0723275 0.171372 1.49537 -0.0877022 0.514479 -0.0598653 0.338178 5.44372 -0.0997709 1.8761 0.0397341 1.21629 -14.4554 -1.19241 -4.97004 -0.719821 -2.66813 -36.83 2.01755 -12.6685 1.82165 -7.64514 4.75783 -0.111496 -0.259625 0.0928234 -0.987497 19.7644 -0.758888 6.73631 -0.236236 -0.508824 -0.244905 2.3475 174.582 -2.12819 59.5479 -0.697422 0.904904 -0.693454 20.7728 408.102 23.6438 139.09 8.81794 14.8851 8.2667 48.1924 -1065.5 35.7398 -364.142 12.3753 31.0374 12.0921 -127.82 232.918 1112.51 -0.0421601 -0.0253496 -0.320222 0.363399 -0.260156 0.240724 -0.753311 -0.103913 -0.207012 -0.037098 -0.0357279 -1.12895 -0.24544 -0.170378 -0.123307 0.170059 11.994 -0.285682 3.87977 -0.59316 2.31139 13.974 -0.0679679 5.52434 -0.0127811 3.74514 18.661 -1.58786 7.22605 -1.12783 4.67488 -10.0437 -0.930955 -2.96012 -0.325089 -0.340257 -0.305273 -0.71872 -36.9399 -5.30661 -7.87114 -1.80873 -2.67335 -1.7333 0.386058 -337.406 4.32304 -110.424 1.26836 10.0028 1.28992 -35.375 403.535 -0.129532 151.739 0.15942 1.28398 0.247446 62.5805 -118.88 -442.781 -0.042271 -0.0277546 -0.308686 0.350599 -0.247794 0.232644 -0.743819 -0.101078 -0.205075 -0.0361122 -0.0370322 -1.16484 -0.238696 -0.188055 -0.119958 0.151889 11.6123 -0.278265 3.75573 -0.577297 2.23727 13.535 -0.0665605 5.35387 -0.013036 3.63088 17.9592 -1.54429 6.96403 -1.09704 4.50819 -9.86664 -0.905547 -2.91191 -0.316213 -0.331204 -0.296944 -0.710109 -37.3684 -5.16082 -8.13722 -1.75904 -2.60075 -1.68569 0.213867 -327.143 4.21251 -107.058 1.23642 9.73629 1.25727 -34.2916 391.37 -0.134982 147.204 0.152068 1.23683 0.237532 60.7349 -116.487 -435.831 0.0227173 0.0123021 0.176888 -0.201702 0.161846 -0.149375 0.405646 -0.04407 0.121255 -0.151383 0.0403656 0.54813 0.034811 0.171711 -0.422301 0.0292489 -6.62688 0.340444 -2.24842 0.69741 -1.29282 -7.75787 1.88268 -2.35666 0.821123 -1.60286 -11.6214 0.613262 -3.20604 0.000191688 -1.91241 5.40719 -0.385526 1.68033 -0.122347 -1.33605 -0.133952 0.47826 17.9378 0.754656 5.74441 0.272215 -9.11543 0.249216 1.74488 186.438 -5.8154 62.9822 -2.35931 -12.4646 -2.19143 21.5164 -224.044 35.613 -70.5631 12.3724 14.9685 12.1709 -20.929 63.9941 233.609 0.0227183 0.0134925 0.170676 -0.19477 0.154825 -0.144544 0.400018 -0.0428376 0.11977 -0.147186 0.0403802 0.566043 0.0338656 0.178 -0.410618 0.035083 -6.41902 0.331278 -2.178 0.678412 -1.25205 -7.51745 1.83095 -2.28275 0.798759 -1.55325 -11.2086 0.596459 -3.08672 0.000352674 -1.84106 5.30732 -0.374743 1.65045 -0.118922 -1.29901 -0.130207 0.470592 18.1564 0.73416 5.82404 0.264816 -8.86325 0.242452 1.77632 180.824 -5.65922 61.0871 -2.2957 -12.1253 -2.13241 20.8698 -217.354 34.6345 -68.4447 12.0323 14.5611 11.8365 -20.293 62.6655 229.758 -0.16698 -0.0733643 -1.33535 -1.2354 1.13071 1.5137 -2.94888 -0.178942 -0.967837 -0.129328 -0.583605 -3.09768 -0.0941971 -1.09301 -0.1821 -0.752453 50.1766 -2.84649 16.657 -1.82615 10.7124 -47.541 1.52828 -15.9977 -0.369069 -9.93452 -81.3193 -4.96841 -27.2129 -3.87927 -16.6121 -39.1639 -1.62387 -12.9328 -0.507685 -1.19053 -0.530535 -4.22378 -99.5819 -2.0496 -34.5138 -0.557519 -3.95961 -0.621462 -12.4054 -1413.05 49.0632 -470.457 16.6428 29.5325 16.418 -155.713 -1373.21 25.4241 -462.471 9.55983 -12.3195 10.3088 -158.131 -462.655 -1613.35 -0.159701 -0.0648353 -1.30415 -1.1955 1.08865 1.47493 -2.84381 -0.173935 -0.933211 -0.125679 -0.562698 -2.87171 -0.0915317 -1.01596 -0.176958 -0.703451 48.8977 -2.76694 16.2327 -1.77468 10.4383 -46.1171 1.48708 -15.5185 -0.35761 -9.6375 -78.6835 -4.83076 -26.3307 -3.77149 -16.0747 -37.8731 -1.57845 -12.5056 -0.493469 -1.15696 -0.515688 -4.08368 -93.7997 -1.99162 -32.5486 -0.541643 -3.84784 -0.603824 -11.7246 -1376.04 47.6906 -458.139 16.177 28.6973 15.9587 -151.639 -1333.15 24.7413 -448.98 9.30216 -11.955 10.0307 -153.519 -448.024 -1557.77 0.401107 -0.41789 1.18443 1.72175 1.24898 -1.07572 7.09728 0.365652 2.23963 0.322104 1.40808 -18.1402 -0.280567 -6.22257 0.0112147 -3.94342 -44.5259 3.82588 -15.287 2.37962 -8.47676 66.2645 4.53808 24.2725 4.4261 15.417 -90.2942 0.0768739 -28.0849 -0.114668 -16.2388 94.3195 3.33199 30.351 1.13133 2.96164 1.12299 9.35894 -588.632 -6.15114 -200.094 -2.16788 0.0807332 -2.07453 -69.3476 1254.1 -67.9333 427.033 -21.7592 -40.4517 -22.036 148.369 1914.1 93.0213 682.666 33.5061 92.5272 35.8767 257.783 1114.58 1877.4 0.386667 -0.414562 1.15887 1.66691 1.2282 -1.04982 6.87152 0.355474 2.16783 0.313113 1.36316 -17.8168 -0.272906 -6.10998 0.0107598 -3.8702 -43.4307 3.71905 -14.9099 2.31259 -8.27008 64.2945 4.41158 23.5549 4.30233 14.9627 -88.2958 0.0740874 -27.4751 -0.112395 -15.8902 91.4514 3.23926 29.4247 1.09985 2.879 1.09174 9.07095 -576.213 -5.98314 -195.849 -2.10866 0.0753654 -2.01789 -67.8605 1222 -66.035 416.087 -21.1505 -39.31 -21.42 144.557 1858.55 90.43 662.907 32.5735 89.9425 34.8784 250.355 1081.47 1811.65 0.385073 -0.399186 1.13058 1.63532 1.29168 -1.06432 6.81424 0.400585 2.32075 0.304708 1.45633 -17.3248 -0.108224 -5.5532 -0.102983 -3.47412 -42.4987 3.41365 -14.4089 2.8442 -8.2533 62.9406 5.41813 23.1448 5.24049 14.7094 -93.3517 -0.935808 -29.2602 -0.553994 -16.9114 90.561 3.63812 30.6526 1.29981 2.80319 1.27021 10.5235 -562.134 -2.4249 -182.671 -0.754161 -2.37831 -0.785974 -57.704 1196.98 -60.3729 404.165 -18.7342 -49.3627 -19.4561 138.207 1818.11 109.694 650.163 37.8363 107.852 40.8626 247.214 1070.19 1810.07 0.371359 -0.395686 1.10591 1.58348 1.26858 -1.03842 6.5988 0.38945 2.24755 0.296205 1.41059 -17.009 -0.105312 -5.45412 -0.100274 -3.41087 -41.4483 3.31829 -14.0522 2.76447 -8.0505 61.0742 5.26746 22.4624 5.09438 14.2771 -91.2275 -0.910588 -28.6041 -0.53952 -16.5358 87.8188 3.53701 29.7255 1.26369 2.72501 1.23491 10.2059 -550.125 -2.3596 -178.8 -0.733909 -2.31554 -0.764841 -56.5025 1166.25 -58.6853 393.78 -18.2097 -47.9771 -18.9119 134.651 1765.44 106.645 631.378 36.7848 104.846 39.7273 240.104 1038.5 1747.35 -0.357834 0.36918 -1.04262 -1.49744 -1.34416 1.04706 -6.33273 -0.358261 -2.11498 -0.239268 -1.40426 16.0198 0.158351 5.09842 0.26473 2.97996 39.1904 -3.30586 13.783 -2.65183 7.86128 -57.6353 -4.41442 -21.7378 -4.22071 -13.9479 97.1103 1.14748 30.6407 0.785328 17.6588 -84.164 -3.25677 -28.117 -1.15171 -2.21583 -1.12794 -9.41555 519.763 3.50088 168.114 1.12496 5.85992 1.1 52.5807 -1103.79 58.6376 -382.001 19.1077 46.0651 19.0959 -136.819 -1664.87 -89.9104 -605.842 -32.105 -87.6252 -34.7966 -236.269 -994.605 -1688.75 -0.345204 0.365698 -1.01967 -1.45013 -1.31825 1.02126 -6.13353 -0.348303 -2.04844 -0.232582 -1.36056 15.7225 0.154048 5.00605 0.257542 2.92683 38.2181 -3.2136 13.4392 -2.57754 7.66661 -55.9293 -4.29157 -21.099 -4.1029 -13.5394 94.8336 1.11635 29.9302 0.764381 17.2528 -81.6245 -3.16626 -27.2686 -1.11971 -2.15394 -1.0966 -9.13142 508.546 3.40571 164.518 1.09442 5.70074 1.07014 51.4784 -1075.37 57.0002 -372.145 18.5737 44.773 18.5624 -133.274 -1616.7 -87.4093 -588.372 -31.2125 -85.1814 -33.8296 -229.492 -965.234 -1630.76 0.0441351 0.0751344 0.087785 -0.802213 0.0543429 0.728322 0.805549 0.0614041 0.247955 0.0188075 0.134127 3.38151 0.187884 1.01617 0.0711599 0.548165 -3.19222 -0.450446 -0.885359 0.320245 -0.278471 -30.7995 -0.32373 -10.678 0.266056 -6.24608 -3.5385 2.50185 -0.382219 2.37836 -0.0236475 10.8147 0.554951 3.42604 0.192801 0.179132 0.184345 1.01843 111.016 4.07543 34.6247 1.39234 1.568 1.34547 9.92764 88.9008 8.72189 26.3243 2.86657 -5.71871 3.12211 6.68659 -888.943 -8.83261 -305.427 -2.55198 1.75805 -2.73821 -108.537 128.445 652.241 0.0480216 0.0854951 0.0745566 -0.76898 0.0320888 0.71397 0.828572 0.0598392 0.256239 0.018441 0.139599 3.55673 0.182823 1.07776 0.0694161 0.587013 -2.90132 -0.436138 -0.793011 0.313446 -0.229429 -29.7357 -0.312919 -10.3112 0.261146 -6.03005 -2.69271 2.4338 -0.121073 2.31407 0.12786 10.9175 0.540786 3.46561 0.187868 0.175541 0.179645 1.03528 113.752 3.96565 35.6049 1.35484 1.52948 1.30926 10.3006 82.6411 8.44596 24.3232 2.77514 -5.59915 3.0241 6.07327 -860.291 -8.55267 -295.608 -2.46972 1.75641 -2.65028 -105.068 128.458 655.348 0.0024199 0.00469022 0.002628 -0.0984549 0.358347 -0.158846 0.0448395 -0.0270088 0.0225777 -0.0624312 0.0159274 0.214041 0.02364 0.103406 -0.137744 0.0900753 -0.0899954 0.842918 -0.177774 1.2773 -0.0940349 -3.78418 -1.24714 -1.24364 -0.609036 -0.792461 -25.8028 0.171085 -9.08014 0.107144 -5.80706 0.604875 -0.238864 0.269478 -0.0750951 -0.552815 -0.0797577 0.135997 7.05761 0.511689 3.04598 0.195175 -2.97285 0.188539 1.48586 2.45236 -15.8125 3.59203 -5.66157 -23.9642 -5.28159 3.07821 -109.26 -24.3443 -36.2239 -8.12597 -12.1467 -8.27636 -11.8248 7.20099 38.6395 0.00278244 0.00560658 0.00164666 -0.0948047 0.346711 -0.153978 0.0474083 -0.0262524 0.0232269 -0.0606952 0.0162593 0.230719 0.0229981 0.10809 -0.133923 0.0921289 -0.0704553 0.819811 -0.167156 1.24221 -0.0879612 -3.66176 -1.21256 -1.20325 -0.592022 -0.76692 -25.0277 0.166448 -8.80845 0.1043 -5.6341 0.621928 -0.232175 0.273321 -0.0729897 -0.537443 -0.0775237 0.136025 7.35061 0.497793 3.12472 0.189866 -2.8904 0.183413 1.49926 2.06457 -15.379 3.38569 -5.50634 -23.306 -5.13681 2.95718 -105.899 -23.6694 -35.1073 -7.90069 -11.8075 -8.04689 -11.4585 7.30145 39.3485 -0.0102222 -0.0175162 -0.0298327 0.187427 0.0901471 -0.186463 -0.186405 -0.051048 -0.0665739 -0.009132 -0.0332041 -0.787122 -0.0631508 -0.226718 0.13302 -0.0958805 1.09672 0.596457 0.380455 0.406948 0.209119 7.19692 0.812974 3.62208 -0.114715 2.38957 -6.58411 4.1229 -2.96471 2.40062 -1.9602 -2.5018 -0.455029 -0.874085 -0.157826 -0.0838277 -0.155306 -0.317912 -25.8289 -1.36798 -7.84342 -0.434219 2.86559 -0.407562 -2.10052 -30.6581 -11.2873 -10.5142 -3.59267 -7.73876 -3.6118 -3.66503 207.729 16.268 93.082 5.39181 -1.42294 5.90756 47.3629 -29.7094 -151.217 -0.0110846 -0.0198207 -0.0265865 0.179767 0.0923122 -0.182606 -0.191407 -0.0496682 -0.0681283 -0.00891416 -0.0343444 -0.825608 -0.0614358 -0.240557 0.129299 -0.105336 1.02099 0.579574 0.354728 0.395258 0.194075 6.95037 0.790115 3.50595 -0.112095 2.31383 -6.57012 4.00888 -2.93907 2.33406 -1.93992 -2.52272 -0.442728 -0.880032 -0.153557 -0.0818173 -0.151107 -0.319218 -26.4163 -1.33083 -8.06096 -0.422443 2.78543 -0.396521 -2.1876 -28.9586 -10.9678 -9.93822 -3.49075 -7.51659 -3.50945 -3.46774 201.073 15.8108 90.2015 5.24034 -1.39418 5.74174 45.9494 -29.687 -151.776 -0.316557 0.147101 -1.47752 -1.43708 -0.549373 1.53984 -5.6031 -0.0895777 -1.84352 -0.147282 -1.12579 6.41371 -0.0991799 2.46235 -0.302483 1.63208 55.5044 -2.85705 17.8103 -2.8527 9.93512 -55.3205 -3.37006 -16.5549 -2.28298 -9.6105 39.7732 1.26209 14.7502 0.627637 9.3422 -74.4708 -0.86537 -24.6325 -0.211696 -1.38941 -0.286163 -8.07137 208.421 -2.10942 76.5113 -0.660468 -6.47538 -0.728301 30.2728 -1562.95 48.7999 -508.818 17.813 48.2965 15.4953 -161.475 -1598.09 -69.5968 -498.512 -22.3779 -50.0438 -21.7968 -142.472 -880.08 -2104.6 -0.305577 0.148505 -1.44149 -1.39254 -0.543329 1.49987 -5.42856 -0.0870482 -1.78599 -0.14315 -1.09069 6.35468 -0.0963875 2.43377 -0.294037 1.61075 54.0615 -2.77737 17.3486 -2.77307 9.67907 -53.6997 -3.27622 -16.0663 -2.2189 -9.32607 39.0041 1.22769 14.4532 0.610907 9.15064 -72.2391 -0.840979 -23.8936 -0.205682 -1.35047 -0.278093 -7.82884 205.217 -2.05001 75.2501 -0.641829 -6.29457 -0.707792 29.7215 -1521.49 47.4375 -495.334 17.316 46.9467 15.0624 -157.206 -1552.17 -67.66 -484.142 -21.755 -48.6419 -21.1898 -138.331 -854.226 -2037.24 0.259097 -0.114251 1.18033 1.09535 0.889613 -1.4168 4.58836 -0.0608244 1.62599 -0.0106293 1.09519 -4.97022 0.00436919 -1.50062 -0.0752773 -0.743431 -44.3307 0.560434 -14.3585 1.3411 -7.91448 42.1736 4.11469 13.3539 2.22743 7.82214 -64.2341 -0.841378 -21.3311 -0.859052 -12.8283 60.9941 -0.480954 21.2063 -0.213977 -0.0257372 -0.163462 7.663 -161.394 0.0691759 -50.4498 0.0550688 -1.6701 0.0227861 -14.5423 1248.22 -6.66898 408.865 -3.39844 -20.9835 -1.92119 131.472 1218.39 82.831 394.193 27.1881 47.5334 26.469 123.132 720.875 1746.69 0.250623 -0.114319 1.15055 1.06224 0.870437 -1.37919 4.44999 -0.0591793 1.57719 -0.0103755 1.06259 -4.90263 0.00421618 -1.48243 -0.0732567 -0.736898 -43.1597 0.54448 -13.9798 1.30356 -7.70675 40.9543 4.00064 12.9666 2.16532 7.59494 -62.6551 -0.818416 -20.8072 -0.835691 -12.5134 59.2067 -0.467978 20.5862 -0.208172 -0.0253774 -0.159051 7.43985 -158.442 0.0665663 -49.559 0.0533072 -1.62524 0.0219169 -14.3085 1214.76 -6.47579 397.911 -3.30145 -20.3944 -1.8651 127.954 1183.69 80.5355 382.953 26.4346 46.2093 25.7353 119.611 700.057 1693.01 -0.282587 0.125579 -1.29559 -1.22144 -0.779461 1.46118 -5.00386 0.0626503 -1.7982 0.0715165 -1.1066 5.46556 0.0555886 1.63201 0.255563 1.09176 48.6615 -0.718723 15.3386 -1.19341 8.57259 -47.027 -3.52705 -14.1107 -1.41569 -7.88839 56.3095 1.37197 19.3754 1.10092 11.9302 -66.5154 0.491868 -23.3474 0.232447 0.559366 0.182911 -8.5872 177.505 1.22826 55.0944 0.35135 5.56817 0.410891 15.6113 -1370.18 9.26351 -440.882 5.12577 17.8026 2.99593 -136.35 -1358.58 -71.9207 -424.526 -24.1539 -32.428 -23.6417 -121.78 -786.118 -1901.08 -0.273239 0.125884 -1.26311 -1.18436 -0.764241 1.42259 -4.85203 0.0609605 -1.74398 0.0695889 -1.07328 5.39614 0.0540923 1.61415 0.248576 1.07799 47.3799 -0.698317 14.9358 -1.15985 8.34852 -45.6643 -3.42913 -13.6994 -1.37588 -7.65744 54.9822 1.33441 18.9166 1.07095 11.6467 -64.5579 0.478641 -22.6623 0.226149 0.544338 0.177981 -8.33655 174.365 1.19517 54.1608 0.341935 5.41592 0.399831 15.3766 -1333.52 8.99715 -429.1 4.98057 17.2996 2.90965 -132.717 -1319.84 -69.9247 -412.388 -23.4837 -31.5187 -22.9855 -118.275 -763.342 -1842.21 -0.00638034 -0.0168583 0.0258078 0.13266 -0.765072 0.358782 -0.118345 -0.0390131 -0.0247047 -0.0135292 0.00145908 -0.759081 -0.151639 -0.18656 -0.0475455 -0.0276409 -0.992042 0.592 -0.450686 -0.0084046 -0.32938 5.08657 -0.0998298 1.8495 -1.02575 1.04772 55.0711 -0.255022 18.4759 -0.087335 11.1647 -1.59695 -0.347462 -0.402115 -0.119066 -0.121797 -0.111863 -0.044876 -24.9246 -3.27891 -6.87641 -1.12248 -1.03384 -1.08822 -1.31888 28.1464 -11.0223 11.6491 -3.73953 0.253551 -4.09928 5.34304 146.745 -1.49493 52.0767 -1.06961 -19.2047 -0.841862 19.6178 -19.0145 -117.297 -0.00736294 -0.0192155 0.0275483 0.126481 -0.739245 0.347574 -0.125351 -0.0379658 -0.0274568 -0.0131905 -0.000663527 -0.799088 -0.147482 -0.201756 -0.0462832 -0.0391304 -1.01069 0.575235 -0.453662 -0.00863554 -0.329676 4.89768 -0.0975004 1.78209 -0.997989 1.0089 53.3813 -0.248211 17.909 -0.0852312 10.8223 -1.64395 -0.338133 -0.421462 -0.115867 -0.118743 -0.108864 -0.0538437 -25.5531 -3.18903 -7.12603 -1.09171 -1.00638 -1.05839 -1.42934 28.2335 -10.7101 11.6169 -3.63352 0.255241 -3.98345 5.2929 141.761 -1.46187 50.3241 -1.04277 -18.6853 -0.82143 18.9687 -19.2972 -118.851 -0.0125735 -0.0230551 -0.0133939 0.197897 -0.0186793 -0.206995 -0.229635 0.035472 -0.0726696 0.0816262 -0.0383769 -1.03549 -0.0300677 -0.329605 0.24791 -0.172403 0.472805 -0.823731 0.145036 -1.14424 0.00595714 7.59306 -0.873887 2.43877 -0.787493 1.45521 1.23622 -0.892719 0.0272232 -0.90434 -0.176334 -3.08353 0.311487 -0.994466 0.0950669 0.720165 0.102145 -0.308305 -33.9733 -0.654782 -10.9935 -0.238486 5.34459 -0.222832 -3.44164 -13.0292 15.4211 -4.11366 5.77205 21.4328 5.19604 -1.25176 219.106 -16.195 71.5501 -5.15364 -14.3407 -5.25661 22.7505 -36.6265 -191.621 -0.0137129 -0.0260395 -0.00987785 0.189205 -0.0121205 -0.202956 -0.236475 0.0344551 -0.0750689 0.0793288 -0.0399889 -1.0851 -0.0292743 -0.346607 0.241003 -0.183361 0.400706 -0.801541 0.121258 -1.11325 -0.00624923 7.32127 -0.850313 2.35047 -0.766466 1.40235 0.984261 -0.868373 -0.0464968 -0.879773 -0.215393 -3.11526 0.302554 -1.00607 0.0923299 0.699893 0.0992129 -0.312888 -34.7244 -0.637497 -11.2537 -0.232175 5.19569 -0.216951 -3.53504 -11.5614 15.0057 -3.629 5.61632 20.8524 5.05607 -1.09236 211.86 -15.7585 69.171 -5.01484 -13.9586 -5.11512 21.9846 -36.6514 -192.478 0.000725972 0.00132676 0.000851088 -0.0115631 0.000589947 0.0120915 0.0132649 -0.0388417 0.00554607 -0.0440437 0.0127823 0.059634 -0.0452044 0.00516181 -0.0630596 0.0364231 -0.0301896 0.745107 -0.0105611 0.75144 -0.0807326 -0.443655 0.392158 -0.265908 -0.377118 -0.165309 -0.0360528 4.64226 0.89899 2.86652 0.868948 0.178147 -0.344196 0.0694083 -0.109362 -0.390287 -0.110742 0.0292451 1.95699 -0.975967 0.334796 -0.289088 -1.36135 -0.302452 -0.0990895 0.833401 -13.9814 0.287558 -4.76569 -14.1001 -4.87173 0.0986192 -12.8021 7.5172 -6.55802 2.29056 -7.3133 2.46437 -3.70074 2.1162 11.0575 0.000793128 0.00150254 0.000643025 -0.0110545 0.000219157 0.011856 0.0136718 -0.0377674 0.0056514 -0.0428254 0.0125862 0.0625752 -0.0439546 0.0065504 -0.0613154 0.0363398 -0.0258924 0.724574 -0.00910964 0.730734 -0.0777979 -0.42776 0.381366 -0.257337 -0.366667 -0.160002 -0.0222788 4.51415 0.878457 2.78743 0.847541 0.180084 -0.334676 0.0697836 -0.106337 -0.379491 -0.107679 0.029206 2.00204 -0.948984 0.358621 -0.281093 -1.32369 -0.294088 -0.0853033 0.745388 -13.5961 0.25785 -4.63436 -13.7116 -4.73747 0.0885733 -12.3784 7.31034 -6.35329 2.22754 -7.11065 2.39656 -3.5905 2.11856 11.1129 0.215947 -0.0121488 1.14275 0.726023 0.595745 -1.30435 3.82977 -0.0098562 1.17285 0.0262764 0.702882 -0.521189 -0.0918314 -0.462492 0.000330143 -0.489139 -42.8906 -0.349561 -13.9934 -0.314718 -7.67179 27.9752 -1.46115 10.1878 -0.173085 6.0887 -42.9397 -0.329317 -14.6964 0.147489 -9.13761 50.9347 -0.0386408 16.0744 -0.0246639 0.290226 -0.0554504 4.74726 -16.8457 -1.98589 -11.8541 -0.76145 0.00254534 -0.73591 -8.20761 1207.41 10.282 397.395 3.57094 9.95365 1.96418 129.231 808.403 -25.7809 287.166 -7.49697 -0.26472 -9.48249 107.254 602.131 1745.63 0.21012 -0.0114878 1.11092 0.706275 0.578758 -1.2682 3.72525 -0.00958076 1.14087 0.0255551 0.683723 -0.49977 -0.0892935 -0.447379 0.000326801 -0.474224 -41.7015 -0.339863 -13.6054 -0.305978 -7.45896 27.2087 -1.42077 9.90846 -0.168244 5.92179 -41.735 -0.320202 -14.2842 0.143454 -8.88145 49.5394 -0.0375441 15.6342 -0.023973 0.282251 -0.0539098 4.61741 -16.2288 -1.93101 -11.4762 -0.740409 0.0025997 -0.715574 -7.96412 1173.98 9.99725 386.394 3.47206 9.67792 1.90965 125.653 786.198 -25.0684 279.277 -7.28974 -0.256185 -9.22044 104.306 585.605 1698.01 -0.297228 0.0441832 -1.69312 -1.29145 0.280381 1.56402 -5.2619 -0.150343 -1.80871 0.0376229 -1.20061 1.9592 -0.1026 0.537064 0.146848 0.22257 63.59 -1.64247 20.7891 -0.316759 11.3859 -49.7169 3.6568 -16.9192 0.408303 -10.0264 -20.0724 -0.447884 -5.47719 0.793978 -2.97996 -69.94 -1.3998 -23.8205 -0.494918 0.255033 -0.447978 -8.28961 64.0172 -2.20575 18.8433 -0.795789 3.18929 -0.74725 4.58296 -1790.51 25.304 -590.11 8.57426 -0.0594822 10.6441 -192.42 -1436.24 66.2426 -487.345 21.4525 2.41534 22.9689 -167.746 -826.559 -2296.32 -0.287122 0.0475985 -1.65042 -1.25167 0.264906 1.523 -5.0998 -0.146145 -1.75315 0.0366414 -1.16405 2.00522 -0.0997218 0.555651 0.142877 0.236546 61.9105 -1.59644 20.2406 -0.307256 11.0871 -48.265 3.55656 -16.4253 0.397941 -9.73344 -19.2396 -0.435147 -5.23261 0.772567 -2.84149 -67.86 -1.36073 -23.113 -0.481113 0.248498 -0.435469 -8.04405 64.4121 -2.14386 19.0447 -0.773477 3.10303 -0.72628 4.69762 -1742.51 24.5925 -574.297 8.33301 -0.0721064 10.3459 -187.269 -1395.06 64.4277 -473.376 20.8648 2.36615 22.3395 -162.94 -802.419 -2225.07 -0.197456 0.0117157 -1.04285 -0.649434 -0.688545 1.27186 -3.50207 -0.0167709 -1.21977 -0.0836268 -0.772982 0.501374 -0.0276605 -0.00981847 -0.24522 -0.0491045 39.1401 0.343482 12.5514 0.150991 6.84072 -25.0252 0.571545 -9.29489 -0.55873 -5.72738 49.627 0.0515346 16.1923 -0.436055 9.64022 -46.5775 -0.193267 -16.0051 -0.0798153 -0.793799 -0.0489058 -5.66796 16.1918 -0.594884 1.57816 -0.263347 -5.29163 -0.270569 -2.06405 -1101.82 -9.84237 -358.544 -3.36694 -6.52688 -1.92575 -113.728 -723.168 8.89304 -260.383 3.30818 -13.5095 3.39551 -99.7468 -550.628 -1594.43 -0.192181 0.0109654 -1.01369 -0.63189 -0.668828 1.23656 -3.40697 -0.0163125 -1.18663 -0.0813239 -0.751962 0.478315 -0.0269013 -0.012625 -0.23846 -0.0496025 38.0528 0.333938 12.2027 0.146754 6.65049 -24.3418 0.555706 -9.04082 -0.543392 -5.5708 48.2315 0.0500776 15.7368 -0.424066 9.36896 -45.3057 -0.187973 -15.568 -0.0776256 -0.771936 -0.0475693 -5.51307 15.5458 -0.578557 1.46814 -0.256111 -5.14574 -0.263133 -2.0293 -1071.28 -9.5695 -348.605 -3.27359 -6.34542 -1.87219 -110.574 -703.349 8.64635 -253.244 3.21646 -13.1382 3.30136 -97.0099 -535.553 -1551.15 0.00792749 0.0187069 -0.0715895 -0.214539 1.44738 -0.632331 0.14851 0.0326673 0.0353189 0.0119798 0.0165417 0.855138 0.124501 0.207647 0.0424794 0.0846967 2.72271 -0.512244 1.0275 -0.0092716 0.559362 -8.22831 0.00159985 -3.04203 0.916978 -1.74897 -104.216 0.272402 -33.9775 -0.103075 -20.2809 2.01022 0.291619 0.544966 0.100162 0.108552 0.092928 0.0959917 28.2114 2.6934 7.73645 0.918493 0.925419 0.888411 1.44572 -76.9821 9.37426 -27.9515 3.08916 -0.0862803 3.55733 -10.7931 -237.405 -0.662062 -85.2163 0.418953 16.7661 0.0515126 -32.7253 23.9715 140.191 0.00947494 0.0224931 -0.0733524 -0.20478 1.40025 -0.612888 0.16007 0.0318106 0.0395786 0.011702 0.0192593 0.924457 0.121108 0.23293 0.0413831 0.101036 2.71773 -0.497456 1.02264 -0.00831006 0.558233 -7.92727 0.00220497 -2.93313 0.892511 -1.68561 -101.081 0.265232 -32.953 -0.0997623 -19.669 2.09358 0.283969 0.576333 0.0975314 0.106024 0.0904976 0.1089 29.4395 2.61999 8.19273 0.893465 0.901522 0.864211 1.62968 -76.1742 9.10334 -27.621 2.99964 -0.0971419 3.45505 -10.6435 -229.429 -0.63128 -82.3838 0.411481 16.3196 0.0543652 -31.658 24.5408 143.626 -0.00408972 -0.00861402 0.0226915 0.0966925 -0.514234 0.198458 -0.0758992 0.0171354 -0.0301256 0.0488678 -0.0191162 -0.392133 -0.0268625 -0.156655 0.112766 -0.114077 -0.866879 -0.699703 -0.132523 -1.13635 -0.0521507 3.70943 1.04296 1.22303 0.446264 0.849111 37.0173 -0.335631 13.5408 0.249535 8.75931 -1.02437 0.150913 -0.384571 0.0471894 0.432076 0.0515315 -0.157879 -12.92 -0.582224 -4.86891 -0.215072 2.43175 -0.208479 -2.00155 24.546 13.2083 5.25885 4.60251 21.4098 4.29728 -0.221637 107.034 20.4041 35.5617 6.8541 9.0021 7.03206 11.6205 -12.198 -67.8024 -0.00472888 -0.0102082 0.0236571 0.0923897 -0.496983 0.192133 -0.080472 0.0166433 -0.0315229 0.0474965 -0.0199401 -0.420874 -0.0261395 -0.165537 0.109621 -0.11888 -0.872829 -0.680667 -0.138871 -1.10528 -0.0568041 3.57557 1.01389 1.17866 0.433588 0.819247 35.8854 -0.326515 13.1302 0.242448 8.49532 -1.05521 0.146578 -0.393717 0.0458297 0.419951 0.0500519 -0.160145 -13.4178 -0.566552 -5.01972 -0.209273 2.36393 -0.202861 -2.04163 24.4293 12.8489 5.30148 4.47729 20.8245 4.18042 -0.15235 103.474 19.8356 34.3756 6.66318 8.74673 6.83615 11.2299 -12.3854 -69.041 -0.00772366 -0.0176173 0.062445 0.200623 -1.29043 0.54909 -0.144289 -0.0228795 -0.0533902 -0.0143475 -0.0395327 -0.804476 -0.0401777 -0.290777 0.0209856 -0.219748 -2.37675 0.578543 -0.801746 0.494206 -0.506021 7.69502 -0.528599 2.46644 -1.03998 1.41996 92.9108 0.947502 29.9397 0.664003 17.7298 -1.95141 -0.204779 -0.698035 -0.0692067 -0.129472 -0.0677223 -0.265874 -26.5313 -0.871985 -9.33625 -0.282397 0.445715 -0.27616 -3.44401 67.2174 -10.6488 22.6189 -3.47353 -9.0477 -3.61956 7.79279 222.023 -9.53496 72.4045 -3.26741 -19.1939 -3.7381 23.2123 -23.2604 -133.958 -0.00914197 -0.0211052 0.064175 0.191541 -1.24818 0.532097 -0.154772 -0.0222896 -0.0567517 -0.0140003 -0.0413736 -0.868103 -0.0391088 -0.311399 0.020336 -0.230934 -2.37597 0.561975 -0.801322 0.479914 -0.505272 7.41434 -0.514609 2.37533 -1.01206 1.36682 90.1073 0.921028 29.0332 0.645244 17.1922 -2.0258 -0.199495 -0.721637 -0.0674207 -0.126331 -0.0659773 -0.272906 -27.6527 -0.848781 -9.69727 -0.2749 0.431893 -0.268834 -3.55574 66.5785 -10.3436 22.402 -3.37372 -8.78575 -3.51587 7.71474 214.579 -9.28334 69.9623 -3.181 -18.6791 -3.63887 22.4202 -23.7554 -137.008 -0.140745 -0.142866 -0.951155 0.602241 1.02299 0.0866611 -2.5172 0.0778628 -0.756872 0.0224373 -0.412776 -6.29856 0.0850708 -1.88471 0.021555 -0.960263 35.6055 1.08369 11.992 0.922927 6.94058 23.1017 -1.00124 7.4501 -0.723749 4.24623 -74.1067 -1.01701 -25.7659 -0.213336 -16.1762 -33.5715 0.658024 -10.4723 0.235203 0.160978 0.228064 -3.00494 -205.423 1.80494 -63.8654 0.702107 0.408605 0.637715 -18.1352 -1001.44 -23.4196 -336.647 -8.35511 -20.672 -8.17967 -114.265 666.573 -17.3423 218.253 -5.99621 -11.4189 -5.41157 70.1199 -397.423 -1679.23 -0.141645 -0.150576 -0.914776 0.575224 1.0142 0.0788797 -2.49014 0.0755919 -0.750159 0.021675 -0.409981 -6.37639 0.0826055 -1.91669 0.0207536 -0.984345 34.4327 1.05202 11.5974 0.895542 6.71026 22.2639 -0.975364 7.17692 -0.706054 4.08815 -72.7624 -0.989882 -25.2896 -0.208714 -15.8711 -33.021 0.638782 -10.309 0.228347 0.155267 0.221405 -2.96414 -205.188 1.75259 -63.9168 0.681855 0.392869 0.619245 -18.241 -970.236 -22.7402 -326.161 -8.11297 -20.0656 -7.94281 -110.71 644.318 -16.8976 210.928 -5.84179 -11.1477 -5.27378 67.7402 -389.788 -1652.67 -0.135366 -0.139587 -0.892174 0.615917 0.774667 0.129136 -2.42218 0.0799502 -0.833337 0.0972489 -0.500324 -6.15913 0.11064 -2.23737 0.240308 -1.35371 33.39 0.956679 11.7609 0.567436 6.97967 23.6269 1.06367 7.13998 1.13174 4.06211 -56.2105 -2.3763 -19.8852 -0.586807 -12.3082 -32.3094 0.677736 -11.01 0.235664 0.825672 0.225837 -3.83615 -200.93 2.35784 -70.9871 0.815874 5.13422 0.801452 -26.3816 -939.057 -20.8435 -325.341 -7.31875 -13.791 -7.00162 -116.824 681.732 22.4806 213.98 6.94092 24.3829 7.62863 62.2486 -382.513 -1624.12 -0.136495 -0.147588 -0.857249 0.588345 0.773069 0.12009 -2.39846 0.0776197 -0.824757 0.0944193 -0.49526 -6.24512 0.107467 -2.26106 0.233465 -1.3678 32.2751 0.928487 11.3715 0.54983 6.74761 22.7711 1.03253 6.8742 1.09818 3.90841 -55.3721 -2.31167 -19.5753 -0.571899 -12.1123 -31.8002 0.657932 -10.834 0.228789 0.801593 0.219233 -3.77313 -200.912 2.29019 -70.8731 0.792466 4.98798 0.778447 -26.2702 -909.51 -20.2346 -315.146 -7.10501 -13.3739 -6.79709 -113.191 658.992 21.8257 206.75 6.73807 23.6652 7.4063 60.0786 -375.347 -1599.42 -0.104077 -0.108347 -0.657848 0.555066 -0.0585031 0.410137 -1.86419 0.103425 -0.630736 0.0546005 -0.371364 -4.79093 0.105722 -1.68033 -0.0314023 -1.05028 24.6087 1.30773 8.56422 0.755397 4.8846 21.2974 -1.62499 7.44749 -0.833578 4.34482 3.90859 -1.50076 0.708952 -0.767776 0.10564 -24.8748 0.893005 -8.38221 0.286674 0.45594 0.291665 -2.85988 -156.403 2.25861 -53.9577 0.749266 -0.721614 0.742401 -19.2202 -691.984 -26.6712 -237.798 -9.54498 -16.4913 -9.08306 -83.892 614.562 -29.5098 212.383 -9.93315 -13.7312 -9.62417 76.0566 -294.543 -1254.83 -0.105365 -0.115491 -0.630884 0.530706 -0.0399731 0.39413 -1.84963 0.100465 -0.625657 0.0529691 -0.368591 -4.87757 0.102702 -1.70701 -0.0307151 -1.06528 23.7642 1.27011 8.27249 0.732885 4.71608 20.5354 -1.58166 7.18319 -0.812554 4.18935 3.19096 -1.46016 0.485141 -0.747686 -0.020227 -24.5153 0.867418 -8.26017 0.278446 0.442253 0.283298 -2.81759 -156.813 2.19407 -54.0462 0.727825 -0.705575 0.721154 -19.217 -669.783 -25.9063 -230.196 -9.2715 -16.005 -8.82271 -81.227 594.245 -28.7247 205.39 -9.66863 -13.3904 -9.3686 73.571 -289.313 -1237.4 -2 -0.210962 -0.0446165 -1.25724 -0.537237 -0.0965562 1.21588 -3.75775 -0.115083 -1.32256 -0.148512 -0.829083 -1.85787 -0.149309 -1.05246 -0.114255 -0.921303 50.4038 -2.33365 17.0465 -1.63879 9.974 -20.4161 3.90172 -7.02922 1.72445 -4.14278 6.53645 -0.636478 1.8116 -0.320902 0.7701 -50.2284 -1.11488 -17.4144 -0.335279 -1.45134 -0.366766 -6.21309 -58.3771 -3.15564 -28.5749 -1.17108 -2.42264 -1.17061 -15.5574 -1515.24 41.704 -510.304 15.5642 28.4296 14.3141 -173.652 -582.159 69.2485 -199.108 25.3202 29.1296 23.815 -69.6883 -596.868 -1805.34 -0.20443 -0.0417733 -1.2239 -0.520884 -0.0964478 1.18302 -3.64746 -0.111859 -1.28384 -0.144347 -0.804849 -1.7726 -0.145136 -1.012 -0.111048 -0.888966 49.0366 -2.26862 16.5839 -1.59307 9.70364 -19.8223 3.79421 -6.82495 1.67715 -4.02211 6.44156 -0.618538 1.79022 -0.311804 0.766112 -48.7813 -1.08367 -16.9132 -0.32588 -1.41068 -0.35649 -6.03461 -56.0491 -3.06745 -27.5455 -1.13837 -2.35465 -1.13792 -15.0466 -1473.83 40.5412 -496.357 15.1305 27.6358 13.9151 -168.905 -565.488 67.3413 -193.409 24.6227 28.3316 23.1592 -67.695 -579.832 -1752.59 -0.178291 -0.0382483 -1.05089 -0.409064 -0.424813 1.19067 -3.1767 0.078729 -1.08471 0.0162633 -0.620757 -1.59797 -0.162008 -0.285261 -0.168035 -0.165146 42.1267 -0.553174 14.1442 -0.629046 8.20465 -15.5483 -1.0914 -4.01342 -1.19499 -1.90043 28.5894 -0.842713 9.63845 -0.406067 5.97494 -42.4659 0.626425 -14.4258 0.293824 0.0370841 0.228726 -5.01408 -50.2666 -3.41996 -11.5694 -1.20294 -3.54969 -1.08841 -0.470825 -1266.37 6.85606 -424.426 3.56587 8.91981 2.58217 -143.142 -443.382 -24.5143 -126.169 -5.46166 -25.5091 -6.85303 -26.6222 -504.649 -1528.76 -0.172972 -0.0363063 -1.02259 -0.396922 -0.414441 1.15811 -3.08527 0.0765633 -1.05351 0.0158377 -0.60286 -1.53514 -0.157498 -0.271164 -0.163354 -0.156843 40.9752 -0.537664 13.7575 -0.611453 7.98054 -15.1019 -1.06075 -3.897 -1.16156 -1.84456 27.8439 -0.819183 9.38698 -0.394696 5.81876 -41.2584 0.60921 -14.0158 0.28573 0.036282 0.22244 -4.87163 -48.4834 -3.32474 -11.1185 -1.16945 -3.4508 -1.0581 -0.414256 -1231.58 6.66253 -412.768 3.46584 8.66949 2.50944 -139.21 -430.797 -23.8271 -122.572 -5.30756 -24.7962 -6.66037 -25.8506 -490.388 -1484.89 -0.237924 -0.0425503 -1.46073 -0.704702 0.320578 1.26956 -4.23476 -0.0626806 -1.25187 -0.118947 -0.685939 -1.75085 -0.142669 -0.401482 -0.0631863 -0.0348081 58.5779 -1.67209 19.7274 -1.40118 11.5114 -26.768 2.26795 -8.80431 0.961452 -4.24696 -21.4609 -1.25943 -7.60546 -0.740062 -4.48049 -56.5901 -0.659016 -17.4936 -0.187831 -1.2039 -0.149034 -4.93213 -54.792 -3.01485 -14.45 -0.93437 -1.34807 -0.980875 -2.32052 -1761.12 27.6246 -591.44 11.8814 22.9514 9.79137 -200.238 -763.164 36.6501 -253.185 16.1683 13.4855 14.042 -83.1982 -672.378 -2005.84 -0.22984 -0.0378697 -1.42356 -0.68199 0.306086 1.23622 -4.10408 -0.0608717 -1.2127 -0.115547 -0.664213 -1.62874 -0.138643 -0.365776 -0.0613505 -0.019051 57.0202 -1.62505 19.2026 -1.36173 11.2058 -25.9654 2.20659 -8.53981 0.935923 -4.11659 -20.6774 -1.22388 -7.3316 -0.719104 -4.31836 -54.9026 -0.64011 -16.9688 -0.182403 -1.16961 -0.144674 -4.7819 -51.7269 -2.92977 -13.533 -0.907965 -1.30893 -0.953186 -2.08332 -1713.62 26.845 -575.485 11.5474 22.3032 9.51539 -194.834 -740.854 35.6628 -245.777 15.7304 13.1331 13.6628 -80.7587 -652.678 -1944.36 -0.510694 1.66758 1.5964 -2.69318 -7.01044 -0.163633 -9.06707 -0.810907 -3.54515 -0.868535 -2.48023 70.2852 -0.711687 23.0221 -0.0684144 13.3627 -63.7936 -1.65652 -20.831 -0.709987 -11.9636 -102.248 -2.74386 -36.6255 -5.23564 -25.9071 471.925 0.630677 154.216 1.03454 91.6915 -121.064 -7.44228 -45.1297 -2.66128 -8.04852 -2.80022 -18.2039 2217.43 -14.2523 731.145 -4.58366 -0.598687 -4.642 238.422 1915.68 39.5796 630.268 11.1661 19.7915 12.7756 204.508 -2914.62 -76.8847 -1023.89 -26.3977 -117.86 -30.8991 -377.874 -1437.82 1597.38 -0.488323 1.64068 1.53367 -2.60098 -6.84697 -0.148782 -8.74245 -0.788028 -3.42224 -0.843889 -2.39651 68.7424 -0.691564 22.5194 -0.0660566 13.0738 -61.6546 -1.60688 -20.1298 -0.687069 -11.5563 -99.0793 -2.65928 -35.4974 -5.08415 -25.1191 459.877 0.616642 150.287 1.00825 89.3578 -117.054 -7.2324 -43.6588 -2.58627 -7.82033 -2.72131 -17.6248 2164.48 -13.849 713.721 -4.45383 -0.572408 -4.51057 232.765 1855.14 38.4076 610.314 10.8315 19.178 12.3968 198.009 -2827.46 -74.5912 -993.359 -25.608 -114.472 -29.9851 -366.664 -1392.14 1585.38 0.780139 -1.78629 0.108423 5.40424 6.18252 -2.291 13.826 1.38878 4.94045 1.27578 3.13114 -75.5207 1.1242 -25.1259 0.560608 -15.0808 -4.75748 8.75248 -1.91415 4.50576 -1.81814 205.143 5.71969 67.0152 7.66622 43.7103 -416.886 0.407833 -136.795 -1.26325 -81.9297 184.495 12.705 64.6306 4.42881 11.8387 4.61126 23.6124 -2385.04 22.8655 -794.594 7.41548 10.8755 7.44824 -264.562 147.133 -174.874 55.6558 -60.5454 -89.8397 -58.7512 22.8098 5847.38 158.329 1931.18 59.3736 182.495 56.0672 629.689 2190.5 68.1715 0.740463 -1.77927 0.145972 5.21588 6.07909 -2.25013 13.2818 1.34941 4.74937 1.23917 3.01147 -74.3197 1.09217 -24.7276 0.544048 -14.8422 -5.43825 8.50159 -2.13247 4.3737 -1.93369 198.721 5.54243 64.9097 7.4398 42.3451 -407.611 0.388924 -133.765 -1.23348 -80.1175 177.944 12.345 62.3563 4.30333 11.4994 4.48061 22.7942 -2337.67 22.2136 -778.829 7.20386 10.5526 7.23578 -259.324 159.339 -169.861 59.551 -58.8115 -87.2059 -57.0681 23.9969 5671.29 153.583 1872.93 57.6003 177.171 54.3868 610.621 2116.97 -4.71255 -0.128848 1.04535 2.9268 3.02433 1.09113 -6.30921 -2.34965 -0.386195 -1.20376 -0.433578 -1.06361 43.6375 -0.793637 13.553 -0.280128 7.49583 -117.568 6.3331 -38.5074 5.7857 -21.5826 114.77 -4.04423 32.7985 -0.645912 18.232 -74.1192 -3.30921 -30.8172 -2.57374 -21.1696 -31.6503 -3.49935 -14.3292 -1.50004 -3.94633 -1.62485 -7.38228 1372.3 -16.2445 436.903 -4.97944 -5.37029 -5.1346 131.879 3536.62 -115.083 1165.94 -40.2071 -105.634 -38.4066 380.253 3271.1 -49.1704 991.069 -45.3956 8.26097 -35.7855 259.291 -377.549 2406.38 -0.13693 0.988884 2.87183 2.91559 1.10483 -6.14887 -2.38838 -0.376037 -1.2053 -0.422345 -1.05532 41.8499 -0.772173 12.9842 -0.273013 7.17184 -114.832 6.15219 -37.6148 5.62066 -21.0912 111.114 -3.94411 31.7293 -0.636917 17.6276 -73.5416 -3.22234 -30.4564 -2.50576 -20.8797 -31.6985 -3.40723 -14.2431 -1.46016 -3.84394 -1.58157 -7.28306 1322.11 -15.8055 420.733 -4.84518 -5.23509 -4.99601 126.865 3449.06 -111.786 1137.12 -39.0566 -102.612 -37.3067 370.883 3171.39 -48.0356 960.549 -44.2184 7.86228 -34.8741 251.063 -375.332 2293.77 0.285079 -0.270056 0.873055 1.18072 1.3252 -1.04671 5.06933 0.259857 1.79233 0.314149 1.21988 -11.42 0.0333158 -3.54866 -0.00401384 -1.8544 -35.0554 2.92487 -11.8646 2.40408 -6.41622 44.8425 4.9744 14.028 3.41757 9.31523 -89.2913 -0.511904 -29.889 -0.711699 -18.0663 67.7213 2.43621 23.5523 0.82835 2.97199 0.850187 8.40966 -360.685 0.585646 -114.895 0.128458 -0.221083 0.217734 -34.8186 1054.37 -55.0872 355.271 -17.8367 -45.1037 -18.0135 120.871 1278.41 105.426 410.407 32.735 73.0147 32.6521 125.331 804.508 1325.19 0.274343 -0.269237 0.855204 1.14194 1.29912 -1.02123 4.90351 0.252516 1.73414 0.305245 1.1809 -11.2434 0.032259 -3.49707 -0.00406129 -1.83115 -34.2106 2.84248 -11.5781 2.33629 -6.26431 43.4841 4.83351 13.6002 3.32063 9.03289 -87.1737 -0.498898 -29.18 -0.692786 -17.6374 65.6183 2.36745 22.8235 0.80496 2.88785 0.826175 8.1508 -353.627 0.566613 -112.692 0.123961 -0.218288 0.21077 -34.1824 1027.68 -53.5338 346.271 -17.3334 -43.8305 -17.5055 117.804 1240.77 102.446 398.288 31.8073 70.9486 31.7268 121.603 780.192 1277.3 -0.409045 0.395623 -1.29436 -1.81132 -1.11628 1.17182 -7.27036 -0.360469 -2.40885 -0.307764 -1.46816 16.7463 0.137937 5.84034 0.394788 3.75882 51.9855 -3.05309 17.3931 -2.39671 9.31018 -68.7826 -6.68855 -21.0835 -4.83769 -13.9678 75.37 0.811432 25.6969 0.770114 16.0419 -97.1101 -3.38502 -32.3323 -1.09934 -2.98955 -1.15161 -10.6864 529.082 3.06627 181.915 1.07998 8.49606 1.08667 64.337 -1563.72 55.9529 -522.858 17.1858 43.4712 17.9953 -175.125 -1960.82 -143.805 -621.235 -46.3159 -104.304 -45.3169 -183.826 -1153.55 -1869.86 -0.3929 0.395966 -1.26925 -1.75085 -1.10343 1.14535 -7.02594 -0.350244 -2.32766 -0.298902 -1.41871 16.5197 0.134337 5.75779 0.384108 3.70239 50.76 -2.96625 16.9829 -2.32835 9.09613 -66.6802 -6.4981 -20.4331 -4.69985 -13.5397 73.8884 0.790949 25.1876 0.750157 15.7194 -94.0354 -3.28911 -31.3073 -1.06815 -2.90373 -1.11894 -10.3465 519.404 2.98597 178.539 1.05161 8.26609 1.0581 63.1114 -1524.69 54.3576 -509.805 16.6946 42.2277 17.4819 -170.752 -1902.74 -139.722 -602.756 -44.9977 -101.341 -44.0267 -178.301 -1118.16 -1799.11 -0.401036 0.385986 -1.26402 -1.76265 -1.14681 1.16179 -7.12858 -0.538102 -2.34984 -0.328155 -1.47017 16.3359 0.295945 5.77342 0.125799 3.43281 50.7644 -4.65843 16.7907 -2.77102 8.93186 -66.9361 -4.83886 -19.9434 -3.78506 -13.2062 77.4083 1.12492 26.7588 0.823455 16.8677 -95.2188 -4.96502 -31.5953 -1.81372 -3.16652 -1.7406 -10.3425 516.087 6.38221 179.05 2.33075 2.83908 2.24765 64.3598 -1526.97 88.2456 -506.683 27.193 51.0794 28.36 -167.131 -1908.2 -108.189 -593.648 -31.1957 -83.9584 -31.179 -167.544 -1131.1 -1840.31 -0.385332 0.386082 -1.23926 -1.70399 -1.13228 1.13533 -6.89003 -0.522961 -2.27094 -0.318742 -1.42106 16.1098 0.287952 5.68912 0.122567 3.38325 49.563 -4.52717 16.3939 -2.69237 8.7263 -64.8938 -4.69993 -19.3276 -3.67658 -12.8011 75.8426 1.09565 26.2109 0.801955 16.5167 -92.2139 -4.82538 -30.5967 -1.76274 -3.07593 -1.69162 -10.0141 506.543 6.20973 175.677 2.26763 2.76575 2.18681 63.1082 -1488.76 85.7568 -494.012 26.4249 49.6267 27.5598 -162.958 -1851.74 -105.098 -575.991 -30.2984 -81.5633 -30.2825 -162.489 -1096.48 -1771.23 0.0117425 0.00840597 0.103422 0.0818947 -0.108552 -0.112088 0.208075 0.271191 0.05659 -0.023833 0.0384082 0.346257 -0.405572 0.150974 -0.452836 0.116865 -4.15136 2.01245 -1.40385 0.0799357 -0.944518 3.10858 -12.0273 1.3129 -5.48368 0.995655 7.28136 -10.4568 2.54719 -6.87705 1.58321 2.7764 2.42217 0.814294 0.832452 -0.205409 0.831849 0.192878 10.8399 -8.51856 4.36298 -2.57997 -9.51102 -2.65254 1.94495 124.849 -39.9107 42.0441 -12.486 -1.23815 -13.0936 14.2624 88.6058 -227.936 34.9182 -75.5675 -103.711 -74.3563 15.3721 32.9634 118.822 0.0111382 0.00751592 0.10118 0.079029 -0.10449 -0.109329 0.19982 0.263656 0.0541855 -0.0231909 0.0368359 0.32285 -0.394336 0.142176 -0.440292 0.110848 -4.04878 1.95651 -1.36911 0.0776092 -0.920886 3.01106 -11.694 1.27268 -5.33181 0.96568 7.04408 -10.1669 2.46474 -6.6864 1.5322 2.67726 2.35488 0.784267 0.809324 -0.199881 0.808736 0.185006 10.2492 -8.28258 4.14509 -2.50851 -9.24757 -2.57907 1.85857 121.638 -38.8013 40.9621 -12.1389 -1.20162 -12.7297 13.8949 85.9335 -221.62 33.8772 -73.4736 -100.838 -72.296 14.921 31.8518 114.43 -0.00745288 -0.0067394 -0.0550754 0.113676 -0.031431 0.0171675 -0.134189 0.12695 -0.0348012 0.112254 -0.0263424 -0.290591 0.036271 -0.0466179 0.0764615 -0.058833 2.20063 -0.446478 0.762253 -0.422839 0.441759 4.31686 -2.06045 1.43601 -1.20894 0.789115 2.09462 -1.27423 0.568313 -0.767373 0.278565 -1.80006 1.12835 -0.513249 0.399027 0.995972 0.387089 -0.119312 -9.23638 0.759165 -2.0253 0.314005 1.60308 0.26876 0.0248913 -66.0812 8.72688 -22.616 2.92104 8.28146 2.79917 -7.93176 123.064 -38.1339 41.1344 -14.1921 -22.2136 -13.4356 13.8414 -21.4283 -82.9195 -0.00753973 -0.00724449 -0.052888 0.109897 -0.0294521 0.0163225 -0.133084 0.123415 -0.0347157 0.109121 -0.026146 -0.297072 0.0352512 -0.0501824 0.0743245 -0.0601255 2.12637 -0.434228 0.736696 -0.411228 0.426807 4.18523 -2.00361 1.39217 -1.17563 0.764742 1.9993 -1.23901 0.540111 -0.746176 0.263354 -1.77346 1.09694 -0.506855 0.387917 0.968172 0.376309 -0.118661 -9.28574 0.737821 -2.07119 0.305199 1.55827 0.26121 -0.00996774 -63.9835 8.4875 -21.9002 2.84092 8.05409 2.72241 -7.68217 119.425 -37.0821 39.9172 -13.8006 -21.6018 -13.065 13.4314 -21.0419 -81.7751 -0.0207316 -0.0187814 -0.15532 0.320204 -0.0856138 0.043533 -0.37327 -0.00248287 -0.0879564 -0.013178 -0.028361 -0.809772 0.304863 -0.151896 0.237435 -0.107602 6.20635 -0.136497 2.0299 0.0797507 1.0879 12.16 1.04639 3.9553 0.698739 2.10636 5.70438 -1.80465 2.11064 -1.07901 1.26743 -5.00716 -0.0310745 -1.34881 -0.0326004 -0.130271 -0.0287706 -0.243544 -25.7379 6.39757 -6.10562 2.20104 4.97915 2.03267 -0.409633 -186.369 2.11423 -61.3821 0.924603 -2.13941 0.81777 -19.965 346.658 22.836 114.164 11.1705 15.4639 9.65933 37.1631 -59.6063 -230.768 -0.0209726 -0.0201842 -0.149178 0.309583 -0.0801614 0.0413002 -0.370192 -0.00245273 -0.0879624 -0.012868 -0.0290593 -0.827734 0.29637 -0.161186 0.230804 -0.112747 5.99746 -0.133079 1.96132 0.0772179 1.05022 11.7897 1.01653 3.83444 0.678736 2.04102 5.44269 -1.75495 2.01752 -1.04932 1.21147 -4.93313 -0.0305578 -1.3332 -0.0318163 -0.127152 -0.0280976 -0.244178 -25.8734 6.21934 -6.22001 2.13973 4.84009 1.97603 -0.493256 -180.463 2.06297 -59.4337 0.901436 -2.07365 0.797522 -19.329 336.414 22.1866 110.786 10.855 15.0232 9.38576 36.0598 -58.5311 -227.58 -0.110059 -0.143421 -0.664259 0.981131 0.981105 -0.392936 -1.98471 0.160689 -0.795853 0.196889 -0.535066 -6.15326 -0.188688 -2.17146 -0.0339292 -1.26126 26.5078 1.57538 8.67327 1.12806 4.83453 37.2074 -3.98768 13.5935 -2.6902 9.19007 -66.2945 -0.0488617 -20.8068 -0.0217775 -11.962 -26.6373 1.38468 -10.1016 0.459482 1.68676 0.49348 -4.17575 -195.265 -4.02725 -67.6655 -1.28555 -0.78765 -1.30316 -24.2052 -795.644 -34.2184 -262.119 -11.288 -24.9142 -10.9966 -85.2983 1060.22 -66.8395 377.506 -22.3539 -44.4967 -23.6674 142.896 -317.177 -1375.17 -0.112027 -0.151279 -0.634548 0.94321 0.972834 -0.388348 -1.97442 0.155994 -0.788827 0.191087 -0.529362 -6.2313 -0.183691 -2.19432 -0.0332699 -1.2763 25.5464 1.52942 8.35718 1.0948 4.65425 35.9719 -3.88227 13.1478 -2.61943 8.89263 -65.0926 -0.0496213 -20.4425 -0.022639 -11.7582 -26.2975 1.34415 -9.95556 0.446 1.63694 0.479025 -4.1054 -195.075 -3.92051 -67.5346 -1.25156 -0.771724 -1.26866 -24.1183 -769.045 -33.224 -253.335 -10.9597 -24.1837 -10.6766 -82.4262 1026.94 -65.0844 365.73 -21.7692 -43.3357 -23.0459 138.486 -311.936 -1356.79 0.109489 0.143044 0.655894 -0.981852 -0.930561 0.380759 1.97462 -0.15071 0.706194 -0.174222 0.471573 6.13776 0.181673 1.73708 0.113953 0.948361 -26.1722 -1.06976 -8.65848 -0.760797 -4.94253 -37.2346 4.70534 -13.5073 3.25893 -9.14285 62.8966 4.02348 19.6194 2.76973 10.7548 26.5026 -1.29597 9.2874 -0.46032 -1.48506 -0.451722 3.41757 194.78 3.8797 58.4851 1.27495 2.46895 1.21484 15.2696 785.554 24.0526 260.698 8.76864 17.5251 7.86679 86.1678 -1060.99 80.4787 -375.953 25.44 55.3057 27.7084 -140.942 315.578 1369.51 0.111487 0.150944 0.626385 -0.943882 -0.923742 0.376525 1.96473 -0.146292 0.701695 -0.169048 0.467655 6.2169 0.176871 1.77221 0.111075 0.972208 -25.2195 -1.03782 -8.3426 -0.737717 -4.75913 -35.9977 4.58004 -13.0638 3.1724 -8.8466 61.7907 3.91402 19.2886 2.69439 10.5849 26.1676 -1.2579 9.16429 -0.446812 -1.44082 -0.438423 3.36837 194.617 3.77706 58.6135 1.24126 2.40641 1.18279 15.4321 759.223 23.34 251.95 8.51018 16.9994 7.63361 83.2702 -1027.68 78.3455 -364.217 24.7698 53.8451 26.9749 -136.585 310.391 1351.34 -0.0788999 -0.104494 -0.429759 0.806147 -0.228988 0.160256 -1.42553 0.119998 -0.458763 0.0614238 -0.219279 -4.49677 -0.0117208 -1.33037 0.0764154 -0.770852 17.1281 1.29585 5.32768 1.19688 2.51684 30.57 -4.22418 10.5814 -2.23349 6.25234 15.1276 -1.79673 6.91872 -1.1363 5.06385 -19.1444 1.03533 -6.25355 0.317668 0.498421 0.358795 -1.99458 -142.839 -0.292094 -44.1063 0.0532908 1.55089 -0.0815143 -12.409 -513.89 -27.6773 -163.753 -8.93335 -25.4745 -9.20448 -49.5645 871.07 -72.9391 298.994 -23.0147 -37.0003 -23.944 105.691 -228.027 -995.041 -0.0809115 -0.111496 -0.408398 0.77483 -0.206796 0.150534 -1.42343 0.116471 -0.458625 0.0594348 -0.22084 -4.58009 -0.0115929 -1.36297 0.0740605 -0.791308 16.4639 1.25801 5.11674 1.16204 2.4084 29.5518 -4.11136 10.2305 -2.17476 6.04334 14.1755 -1.74867 6.54886 -1.10601 4.81632 -18.9471 1.00484 -6.1923 0.30824 0.482054 0.348201 -1.97728 -143.248 -0.288135 -44.3433 0.0504261 1.50292 -0.0806268 -12.5537 -495.847 -26.8717 -157.946 -8.67285 -24.7349 -8.93668 -47.7663 843.672 -70.9987 289.609 -22.4059 -36.0352 -23.3091 102.386 -224.678 -983.972 0.00210618 0.00154281 0.0157214 -0.02297 0.0112044 -0.0100064 0.0377527 -0.0743068 -0.018179 -0.18191 -0.0194184 0.0659786 0.142937 0.0478418 -0.364063 0.0142914 -0.629049 0.146925 -0.299231 0.325531 -0.177052 -0.872574 2.95441 0.0349241 1.71656 -0.146897 -0.750482 -2.68599 -0.038899 -1.99637 -0.0534755 0.505681 -0.661434 -0.105165 -0.239963 -1.62017 -0.285868 -0.21116 2.09154 3.00407 1.24083 0.901743 -7.64896 0.983609 0.757685 18.8981 -2.88123 8.09771 -1.18693 -6.46845 -0.927967 3.92378 -24.8779 55.9644 -2.13233 20.5401 32.4825 20.1872 3.62264 6.0153 22.0011 0.00209328 0.0016073 0.0151831 -0.0222359 0.010722 -0.0096717 0.0371113 -0.0722438 -0.0175385 -0.176862 -0.018797 0.0664029 0.138974 0.0472679 -0.353964 0.0143483 -0.609553 0.142871 -0.290247 0.316521 -0.171723 -0.846528 2.87252 0.0345783 1.66899 -0.142438 -0.723897 -2.61148 -0.0358916 -1.94099 -0.050832 0.495272 -0.643071 -0.101033 -0.233301 -1.57521 -0.277933 -0.204892 2.08089 2.9208 1.22224 0.876749 -7.43677 0.956345 0.741969 18.3329 -2.80173 7.85941 -1.15415 -6.28941 -0.902366 3.81037 -24.1529 54.4132 -2.06135 19.9708 31.5823 19.6277 3.52622 5.8807 21.57 -0.119838 -0.0620057 -1.00116 -0.953489 0.821866 1.1981 -2.12189 -0.523719 -0.727298 -0.152002 -0.412491 -2.52543 -0.0962944 -0.831852 0.0556704 -0.493841 40.198 -5.1818 13.7314 -2.09244 9.0395 -36.1937 5.86171 -11.9393 1.62002 -6.57874 -55.0584 -3.83169 -18.0941 -1.75082 -10.5684 -28.3059 -4.71818 -9.64043 -1.67175 -1.42648 -1.64098 -3.34456 -78.7532 -2.04769 -26.0606 -0.852188 1.14066 -0.73715 -8.54505 -1209.04 99.7973 -409.916 31.8923 38.4082 33.2898 -141.294 -1031.66 102.709 -342.92 39.5595 24.3233 36.3066 -113.275 -336.024 -1131.11 -0.113316 -0.0527469 -0.980584 -0.920223 0.787009 1.16889 -2.03454 -0.509043 -0.697544 -0.147569 -0.395231 -2.29697 -0.0934736 -0.755862 0.0543059 -0.448288 39.2272 -5.03665 13.3987 -2.03315 8.81823 -35.0602 5.70244 -11.5644 1.57754 -6.36918 -53.1258 -3.72407 -17.4568 -1.70132 -10.1937 -27.2668 -4.58598 -9.28764 -1.62492 -1.38498 -1.59498 -3.22285 -73.2405 -1.98775 -24.2258 -0.827498 1.11279 -0.71566 -7.9358 -1178.39 97.0006 -399.512 30.9981 37.3178 32.357 -137.698 -1000.58 99.9231 -332.578 38.4848 23.6952 35.3219 -109.849 -324.44 -1087.15 0.0104623 0.00764277 0.0784149 -0.114537 0.0555606 -0.0493988 0.187692 0.00762444 0.0422388 0.0602267 0.0189686 0.327742 0.319812 0.160046 0.498381 0.105434 -3.13678 0.0747404 -1.09132 -0.0835451 -0.612268 -4.35026 1.10892 -0.962883 0.40254 -0.359146 -3.71922 -1.69599 -1.14932 -0.865804 -0.787738 2.51475 0.0724416 0.659489 0.0103545 0.543249 -0.00748186 0.0875619 10.3988 6.72327 4.53619 2.28329 10.476 2.29544 2.24843 94.2283 -1.1835 32.3451 -0.197042 1.94805 -0.156612 11.391 -124.023 20.0333 -32.2476 10.2725 6.87464 9.12022 -4.19292 29.9183 109.429 0.0104333 0.00804649 0.075653 -0.110803 0.0530345 -0.0477006 0.184814 0.00742538 0.04185 0.0585741 0.0189178 0.331589 0.310954 0.159928 0.484574 0.105112 -3.03802 0.0727854 -1.05712 -0.0811253 -0.592884 -4.21902 1.07844 -0.932603 0.391576 -0.346971 -3.58295 -1.64885 -1.10637 -0.841715 -0.759231 2.46576 0.070543 0.648175 0.0101058 0.528341 -0.00723437 0.0874981 10.3822 6.53706 4.50119 2.22005 10.1858 2.23186 2.21647 91.3791 -1.15304 31.3693 -0.19237 1.89196 -0.153046 11.0487 -120.382 19.4828 -31.2853 9.98942 6.68777 8.8691 -4.0534 29.2735 107.421 0.172616 0.022384 0.98773 0.448976 0.573252 -1.20887 3.07468 -0.187328 1.17609 -0.0618021 0.721949 0.926528 0.154638 0.553793 0.136775 0.447679 -39.5995 -1.6592 -13.2284 -0.419252 -7.55381 17.0622 1.92116 4.97469 1.47045 2.58828 -38.5829 -0.223035 -12.7331 -0.210604 -7.47589 41.098 -1.59686 15.0862 -0.5718 -0.446491 -0.573002 5.95871 29.054 3.25836 14.8386 1.05876 2.8848 1.06467 8.27293 1190.45 37.2251 397.632 11.686 11.8666 11.6664 133.172 486.523 40.6569 149.291 6.92825 31.0175 11.2099 40.768 488.37 1430 0.167265 0.0204356 0.961602 0.435323 0.559478 -1.17605 2.98439 -0.182159 1.14179 -0.0601264 0.700902 0.872937 0.150323 0.529115 0.13295 0.429653 -38.5267 -1.61344 -12.87 -0.407846 -7.34949 16.5661 1.8673 4.82901 1.42924 2.51172 -37.5843 -0.217087 -12.4039 -0.204928 -7.28291 39.9134 -1.55281 14.6528 -0.556024 -0.434449 -0.557196 5.78835 27.662 3.16744 14.2312 1.02921 2.80413 1.03496 7.97794 1157.94 36.1977 386.774 11.3636 11.5419 11.3445 129.535 472.595 39.5183 145.004 6.73215 30.1491 10.895 39.5873 474.426 1388.12 0.251661 0.0232916 1.50511 0.843094 -0.258714 -1.34327 4.47749 -0.0704505 1.4373 -0.0052587 0.885339 0.929441 0.0899004 0.215733 -0.169479 0.22071 -60.3672 -0.237397 -20.4318 0.545182 -11.6603 32.0209 -2.76796 11.1194 -0.854848 6.44549 17.2701 1.15797 5.98879 0.523342 3.52377 59.8257 -0.521944 19.5069 -0.291181 0.104959 -0.235817 6.25923 28.7756 1.89776 7.62177 0.709799 -3.55066 0.622342 1.22013 1815.02 10.8208 611.581 3.20246 -5.64047 2.73733 208.322 912.889 -44.8881 314.025 -21.792 -10.5181 -17.1683 111.713 710.774 2046.78 0.242716 0.0180113 1.46778 0.815518 -0.244123 -1.30849 4.33579 -0.0685899 1.39155 -0.00524645 0.857207 0.806287 0.0873149 0.17722 -0.164889 0.195006 -58.7815 -0.2317 -19.8947 0.529289 -11.355 31.0531 -2.69323 10.7841 -0.832644 6.25006 16.5418 1.12503 5.73939 0.508254 3.37591 58.0103 -0.5083 18.9133 -0.283395 0.100857 -0.229577 6.06783 25.9315 1.84319 6.72686 0.689464 -3.4545 0.604439 0.957463 1766.45 10.5385 595.212 3.1196 -5.46854 2.66727 202.743 886.055 -43.6817 304.804 -21.2014 -10.255 -16.7058 108.44 689.669 1982.28 -0.227057 -0.0287946 -1.31939 -0.673577 -0.106316 1.27644 -4.0427 0.147635 -1.20596 -0.11079 -0.703249 -1.18196 0.0911412 -0.287497 -0.238454 -0.0501841 52.9046 1.99837 17.8497 0.49341 10.1188 -25.5919 1.86311 -8.89051 0.946692 -4.72304 7.22087 1.36359 2.14092 0.634915 1.37364 -54.0295 1.22015 -16.7991 0.451518 -1.12472 0.461436 -4.82561 -36.958 1.90359 -10.0906 0.740236 -5.02417 0.645006 -1.85996 -1590.51 -45.3584 -534.802 -14.1897 -14.5176 -14.4019 -181.483 -729.692 29.2353 -251.075 15.9944 13.4144 12.0791 -89.5117 -641.989 -1876.57 -0.219641 -0.0253572 -1.28531 -0.652508 -0.107589 1.24245 -3.9206 0.143594 -1.16916 -0.107642 -0.681708 -1.09373 0.088666 -0.261001 -0.231778 -0.0376414 51.4877 1.94345 17.3715 0.480166 9.84845 -24.8367 1.81259 -8.62862 0.921293 -4.58256 7.16257 1.32625 2.12899 0.617633 1.36408 -52.4421 1.18679 -16.3033 0.43916 -1.09285 0.44881 -4.68164 -34.7679 1.8519 -9.42151 0.720076 -4.88351 0.627484 -1.67807 -1547.41 -44.1106 -520.307 -13.7996 -14.1238 -14.0058 -176.563 -708.591 28.4464 -243.82 15.5587 13.0587 11.7519 -86.9297 -623.392 -1820.12 0.037017 0.0615977 0.0810011 -0.700329 0.0737351 0.619843 0.677382 0.0579537 0.244407 0.0943651 0.143607 2.68573 -0.110721 0.99241 0.18975 0.629615 -3.15806 -0.430099 -1.05184 -0.474784 -0.50659 -26.5527 -1.886 -8.67995 -0.871972 -5.25454 -4.70945 5.46907 -1.56295 4.14194 -0.82025 9.13468 0.533057 3.21965 0.195647 0.864735 0.210503 1.18146 85.6698 -2.29878 30.6196 -0.69995 4.02018 -0.749031 11.5563 94.0425 8.92697 31.3495 2.43993 9.78282 2.51883 10.4393 -756.558 -42.2696 -249.973 -15.6688 -21.3281 -14.0603 -81.7644 109.026 520.171 0.0398576 0.0690057 0.0700603 -0.672656 0.0571032 0.607513 0.693066 0.0565299 0.249217 0.0920108 0.146661 2.8028 -0.107469 1.02888 0.184705 0.650676 -2.89625 -0.416426 -0.964482 -0.460095 -0.45696 -25.6594 -1.8297 -8.38629 -0.84483 -5.07603 -4.08841 5.31902 -1.35571 4.0282 -0.698892 9.18859 0.519908 3.23366 0.19079 0.843094 0.205257 1.18371 87.3188 -2.23122 31.115 -0.679261 3.91324 -0.726993 11.6859 87.9429 8.64441 29.3141 2.36053 9.48102 2.43745 9.75966 -732.593 -41.0213 -242.033 -15.2071 -20.6803 -13.6435 -79.1528 108.741 520.964 -0.00994614 -0.0171832 -0.0245689 0.176164 0.0636882 -0.176363 -0.181866 -0.116335 -0.0828855 -0.0758756 -0.0500255 -0.747431 -0.0291498 -0.213245 -0.0376443 -0.150864 0.961655 1.12936 0.379401 0.765361 0.195792 6.67849 1.97627 2.56067 0.664103 1.26225 -4.34735 3.0633 -1.7745 2.18438 -1.01861 -2.45191 -1.04138 -1.01812 -0.376803 -0.682653 -0.368567 -0.467319 -23.8237 -0.620193 -7.19283 -0.267418 -0.800183 -0.224278 -1.92362 -28.6755 -22.7258 -10.7436 -7.65472 -15.4193 -7.40962 -4.38883 190.281 39.1888 70.0483 17.0812 13.8215 14.6043 27.9958 -29.2608 -141.691 -0.0106784 -0.0190831 -0.0216211 0.169128 0.0657243 -0.172739 -0.185808 -0.113156 -0.0836077 -0.0738398 -0.0504724 -0.776635 -0.0283886 -0.224011 -0.0366568 -0.156721 0.889569 1.09759 0.353712 0.743738 0.181087 6.45238 1.92042 2.47586 0.644914 1.21869 -4.35463 2.97792 -1.76801 2.12351 -1.01607 -2.464 -1.01292 -1.01681 -0.366501 -0.664331 -0.358499 -0.463486 -24.2122 -0.603986 -7.34384 -0.260334 -0.779179 -0.218388 -1.98761 -26.9701 -22.0864 -10.1417 -7.43937 -14.9838 -7.20111 -4.16542 184.226 38.0822 67.8432 16.6004 13.4235 14.1923 27.1297 -29.1632 -141.729 -0.000917808 -0.00227235 0.000709023 0.0327772 -0.132628 0.0586428 -0.0171071 -0.000228502 -0.00819453 0.010936 -0.00092944 -0.0996356 0.248682 -0.00305932 0.250269 0.0315716 -0.0321834 -0.312371 -0.00784767 -0.182586 -0.107197 1.24307 -0.586047 0.510295 -0.0774969 0.371836 8.90761 -0.214938 2.52936 -0.108279 1.23039 -0.232048 -0.0024603 -0.0997908 -0.0143278 0.0968714 -0.017653 -0.0498895 -3.18385 5.22431 -0.428507 1.77582 5.25745 1.72904 0.273953 1.00514 6.26329 0.277553 2.23837 3.66203 2.33903 0.0684873 35.4215 -10.8431 13.6799 -5.41209 -1.25118 -4.95546 5.87207 -2.77755 -15.7981 -0.00105726 -0.00259806 0.00106009 0.0315164 -0.128328 0.0568092 -0.0181025 -0.000229989 -0.00846142 0.0106215 -0.00120372 -0.10504 0.241777 -0.00570312 0.243319 0.0290534 -0.03872 -0.303782 -0.010111 -0.177587 -0.105741 1.2019 -0.569964 0.493885 -0.0754737 0.360126 8.63965 -0.209046 2.45222 -0.105324 1.19206 -0.238714 -0.00246181 -0.101428 -0.0139547 0.0940849 -0.0171887 -0.0499989 -3.26718 5.07926 -0.473957 1.72652 5.11145 1.68104 0.247161 1.12614 6.09107 0.319572 2.17679 3.56176 2.27465 0.0832216 34.312 -10.5456 13.2576 -5.26314 -1.21888 -4.81917 5.69455 -2.8173 -16.0089 -0.184569 -0.129085 -1.27243 0.0717922 1.09948 0.559217 -3.29607 -0.0273079 -1.11447 0.0711542 -0.678353 -5.45662 0.106979 -2.10999 0.092441 -1.47774 50.9682 -0.243121 17.1718 0.0570963 9.82162 2.70399 2.64098 1.46874 1.58353 1.28494 -74.013 1.89854 -24.3475 1.45101 -14.703 -44.0949 -0.321745 -14.8811 -0.113308 0.522047 -0.0903571 -5.09682 -172.319 2.19323 -63.5986 0.794356 1.87707 0.823365 -25.1605 -1531.75 -0.240815 -514.556 1.63527 -5.60007 0.717088 -174.14 76.8723 50.8642 36.5178 18.9452 30.5898 18.1339 19.8595 -524.207 -1891.32 -0.180722 -0.128501 -1.23429 0.0670893 1.07378 0.54211 -3.21599 -0.0266109 -1.08738 0.0690945 -0.661853 -5.36826 0.103953 -2.07251 0.0898059 -1.44942 49.4974 -0.236952 16.6765 0.0550127 9.53753 2.57743 2.56642 1.41061 1.53864 1.23853 -72.1216 1.84535 -23.7261 1.41039 -14.3276 -42.973 -0.31336 -14.5023 -0.110353 0.506798 -0.0880458 -4.96698 -168.863 2.13115 -62.2767 0.771906 1.82351 0.800114 -24.6107 -1488.12 -0.222639 -499.902 1.59377 -5.43474 0.700989 -169.182 73.7599 49.4286 35.1742 18.4109 29.7229 17.6221 19.1956 -510.569 -1843.87 -0.104399 -0.0773764 -0.667971 0.195897 -0.374359 0.736372 -1.86794 0.107264 -0.566189 0.0157784 -0.316901 -3.28961 0.0756583 -1.0082 -0.19258 -0.508197 26.7367 0.426626 9.11548 0.260346 5.19625 7.41858 -1.62857 2.04572 -0.431675 1.18865 25.0756 -1.21519 7.60782 -0.65217 4.58647 -25.0053 0.911616 -7.85575 0.328089 0.0769407 0.310105 -2.30608 -104.081 1.55662 -32.8631 0.589392 -4.08612 0.541467 -9.79515 -803.33 -11.2294 -272.015 -3.46671 -7.55292 -3.48203 -93.4675 211.291 -29.1774 62.598 -8.93453 -6.88288 -8.82546 15.2333 -297.361 -1089.09 -0.103013 -0.07879 -0.64605 0.187243 -0.358281 0.714052 -1.82959 0.104217 -0.555011 0.0152382 -0.31086 -3.27317 0.0734891 -1.00523 -0.187324 -0.509144 25.9272 0.414113 8.83995 0.252532 5.03824 7.15158 -1.58497 1.96831 -0.420859 1.14288 24.1887 -1.18213 7.33283 -0.634524 4.42077 -24.4318 0.885695 -7.67821 0.318768 0.0738922 0.301273 -2.25579 -102.766 1.51196 -32.4767 0.572547 -3.97457 0.525956 -9.69925 -779.687 -10.9043 -264.015 -3.36599 -7.33154 -3.38096 -90.7229 204.267 -28.3978 60.469 -8.69733 -6.71396 -8.59119 14.6765 -290.183 -1064.83 0.171113 0.127799 1.12206 -0.167642 -0.63179 -0.549497 3.05945 0.000833662 0.837729 -0.0266983 0.514661 5.42074 0.0110293 1.57254 -0.101218 0.944897 -44.925 -0.100385 -15.0529 -0.28174 -8.5325 -6.33413 0.949438 -1.97459 0.360729 -1.67912 42.6111 3.69265 14.9956 1.77144 9.28615 40.9458 0.0802305 12.0647 0.0298957 -0.133717 -0.0270885 3.00144 171.378 0.28621 52.2433 -0.0655074 -2.06171 0.0646389 14.1609 1349.94 6.5162 451.817 0.000931775 9.57169 1.4294 151.835 -180.267 16.5292 -57.7346 7.31833 5.73019 6.11621 -17.5335 486.867 1785.44 0.168361 0.128954 1.08646 -0.158741 -0.621786 -0.531752 2.99236 0.000905122 0.820469 -0.0258224 0.504015 5.36914 0.0108169 1.56191 -0.0982991 0.938546 -43.5892 -0.0967015 -14.6054 -0.273142 -8.27752 -6.07761 0.925165 -1.89254 0.35225 -1.61565 41.6821 3.59108 14.6641 1.72289 9.07943 39.9686 0.0788484 11.7833 0.0293598 -0.128801 -0.0260321 2.93624 168.7 0.280238 51.4874 -0.0630324 -2.00218 0.0634979 14.0002 1310.7 6.31745 438.686 -0.00514056 9.29052 1.38381 147.423 -173.73 16.1099 -55.6147 7.12935 5.60027 5.96044 -16.8699 474.776 1743.77 -0.00754581 -0.00660881 -0.0557686 0.105709 -0.0320871 0.0215728 -0.13576 -0.0714632 -0.0478055 -0.145917 -0.00835338 -0.284624 0.135074 -0.153247 0.137852 -0.116288 2.22885 0.172283 0.745169 0.684127 0.403563 4.0143 2.99752 1.16302 2.29148 0.513472 2.13996 -2.85941 0.58876 -1.43876 0.39353 -1.82068 -0.640239 -0.631388 -0.215116 -1.30529 -0.239358 -0.22433 -9.04328 2.83529 -4.24318 0.849617 2.89311 0.876927 -2.21682 -66.9339 -3.6755 -22.3695 -1.13184 -13.9038 -1.12574 -7.4818 114.439 57.9657 34.9743 18.5798 44.2894 19.7157 9.45546 -21.671 -83.1009 -0.00761102 -0.00707256 -0.0536049 0.102192 -0.0301619 0.0206295 -0.134441 -0.0694943 -0.0473022 -0.141888 -0.00862115 -0.290326 0.131315 -0.153538 0.134014 -0.115797 2.15467 0.167381 0.720373 0.665046 0.389846 3.89183 2.91411 1.12701 2.22772 0.496905 2.0458 -2.78022 0.5608 -1.39894 0.375617 -1.79199 -0.622599 -0.621208 -0.20919 -1.26925 -0.232762 -0.220593 -9.07815 2.75638 -4.22093 0.825963 2.81255 0.852516 -2.18729 -64.8297 -3.57108 -21.6664 -1.09961 -13.516 -1.0937 -7.24661 111.053 56.3527 33.9329 18.0626 43.0571 19.167 9.16881 -21.2644 -81.8763 0.00870866 0.00762865 0.0643952 -0.122057 0.0369969 -0.0248227 0.156672 0.129877 0.0506466 0.225632 0.00684411 0.328496 0.0421259 0.134831 0.176694 0.0869637 -2.57367 -0.383511 -0.872582 -0.732176 -0.469507 -4.63512 -2.05846 -1.34916 -1.87143 -0.542606 -2.46751 -1.24919 -0.711577 -0.618772 -0.429975 2.10109 1.16141 0.688318 0.399139 2.01654 0.41729 0.217637 10.4367 0.888505 4.01375 0.375372 3.71672 0.389436 1.70753 77.2895 7.94286 26.0735 2.77796 14.8967 2.5591 8.89206 -132.138 -40.2604 -40.5026 -14.3925 -36.4137 -14.1612 -10.9267 25.0085 95.9001 0.00878196 0.00815923 0.0619015 -0.118 0.0347833 -0.0237386 0.155133 0.12629 0.0501854 0.219395 0.00722716 0.334979 0.0409723 0.136301 0.171811 0.0876879 -2.48811 -0.372732 -0.843645 -0.711746 -0.453589 -4.4938 -2.00105 -1.30743 -1.81928 -0.524889 -2.35915 -1.21441 -0.6785 -0.601519 -0.410022 2.06784 1.12933 0.677638 0.388116 1.96081 0.405765 0.214451 10.4749 0.864173 4.01189 0.365065 3.61401 0.378738 1.69682 74.8617 7.71972 25.2554 2.69996 14.4811 2.48718 8.61369 -128.23 -39.1376 -39.2973 -13.9912 -35.3993 -13.7663 -10.5956 24.5379 94.4793 -0.053608 -0.0352157 -0.468221 -0.399028 0.449151 0.531939 -0.949613 0.00723648 -0.350744 0.0486306 -0.213445 -1.44625 -0.915569 -0.455449 -0.348698 -0.273816 18.7962 -0.967792 5.9929 -0.583312 3.91641 -15.1467 -3.98293 -4.92735 -3.31424 -2.66234 -30.1157 -6.69517 -10.1017 -3.1884 -5.94583 -12.6696 0.0421165 -4.54012 0.0998214 0.40141 0.0697666 -1.72912 -45.2296 -19.2522 -14.5277 -6.56485 -7.3437 -6.52704 -4.46981 -565.299 17.5042 -183.089 7.0255 10.0422 5.96011 -57.4882 -431.741 -79.392 -142.194 -35.7506 -65.7292 -30.8011 -46.1159 -150.414 -531.496 -0.0507807 -0.031079 -0.458249 -0.385102 0.431638 0.518871 -0.911328 0.00709939 -0.337 0.047373 -0.205086 -1.33974 -0.890114 -0.420636 -0.338952 -0.252869 18.3353 -0.940347 5.84686 -0.566607 3.82013 -14.6723 -3.87108 -4.77235 -3.2213 -2.57714 -29.1104 -6.50892 -9.76476 -3.09958 -5.74674 -12.2117 0.0415154 -4.3784 0.0972502 0.391089 0.0680369 -1.66903 -42.58 -18.7169 -13.6587 -6.38233 -7.13845 -6.34558 -4.18981 -550.831 17.0066 -178.415 6.82659 9.75316 5.79081 -56.0291 -418.733 -77.1638 -137.902 -34.7497 -63.8867 -29.9376 -44.7177 -145.293 -511.48 0.553264 -1.09825 -0.209091 0.642521 1.43428 1.61302 9.86345 0.445743 3.79548 0.667543 2.54742 -46.151 1.07192 -14.7483 0.520355 -8.45902 8.38198 -0.89725 2.53303 -0.863023 1.21659 24.4357 3.94371 10.468 3.39025 7.55762 -96.4385 1.83193 -31.2793 0.829257 -18.3375 131.879 4.20716 48.6103 1.5661 6.2853 1.68803 19.3357 -1454.58 22.0639 -471.861 7.03124 10.3846 7.08497 -148.689 -251.972 17.1387 -78.813 4.88861 16.5609 5.03455 -22.8217 696.951 80.9023 277.439 32.3418 68.8458 32.61 124.031 1567.35 688.255 0.538005 -1.06759 -0.203483 0.624883 1.39418 1.56839 9.59065 0.433385 3.69047 0.649035 2.47692 -44.8669 1.04219 -14.3379 0.505928 -8.22357 8.15334 -0.872328 2.46405 -0.839054 1.18363 23.7614 3.83443 10.1788 3.29629 7.34874 -93.7531 1.78116 -30.4082 0.806284 -17.8267 128.228 4.09052 47.2644 1.52268 6.11104 1.64123 18.8002 -1414.15 21.4521 -458.745 6.83626 10.0967 6.8885 -144.555 -245.06 16.6626 -76.6528 4.75277 16.101 4.89467 -22.1973 677.687 78.6602 269.766 31.4454 66.9377 31.7062 120.598 1523.94 669.501 -0.564471 1.12135 0.211246 -0.657603 -1.44102 -1.65628 -10.0631 -0.296519 -3.65665 -0.594943 -2.43495 47.1228 -1.02359 15.4291 -0.464369 8.9742 -8.46748 2.09364 -2.55768 1.34408 -1.45523 -25.0084 -4.11894 -10.1062 -3.70506 -7.14757 96.8946 -2.91407 31.3655 -1.31377 18.5111 -134.547 -2.88178 -47.6717 -1.00369 -5.64496 -1.19784 -17.8414 1485.22 -21.0388 489.58 -6.75283 -9.19665 -6.85866 159.448 254.533 -41.105 79.5903 -13.2723 -26.1936 -13.3594 23.0155 -713.279 -84.3726 -272.396 -35.7244 -74.9342 -34.9628 -115.364 -1599.05 -699.099 -0.548863 1.09014 0.205492 -0.639465 -1.40088 -1.6104 -9.78438 -0.288298 -3.55537 -0.578446 -2.36751 45.8136 -0.995205 15.0004 -0.451493 8.72484 -8.23475 2.03556 -2.48745 1.30679 -1.4153 -24.3167 -4.00475 -9.8266 -3.60234 -6.94974 94.2013 -2.83328 30.4937 -1.27735 17.9966 -130.819 -2.80188 -46.3508 -0.97586 -5.48843 -1.16462 -17.347 1443.98 -20.4553 475.986 -6.56556 -8.94165 -6.66845 155.02 247.516 -39.9645 77.397 -12.9041 -25.4668 -12.9888 22.3819 -693.533 -82.0335 -264.854 -34.734 -72.8567 -33.9935 -112.169 -1554.74 -679.893 0.774906 -1.56425 -0.247846 1.02597 1.28185 2.53104 13.8095 0.918019 4.98818 0.989463 3.29139 -65.7631 1.46625 -21.5613 0.723044 -12.548 9.90922 0.64852 3.03389 -0.337644 1.49761 38.9939 6.38967 15.1949 5.04482 10.7803 -86.2623 4.1989 -26.4113 2.55325 -15.407 184.616 8.5103 65.1463 3.17355 9.28865 3.26856 24.1678 -2073.02 30.1543 -683.949 9.56648 14.4098 9.76835 -223.211 -297.618 -13.988 -93.8731 -3.98506 5.90142 -4.82246 -27.8537 1111.95 130.929 413.947 56.4182 102.913 52.8087 168.526 2193.97 870.015 0.75236 -1.52335 -0.238602 0.995262 1.25028 2.45952 13.4171 0.892509 4.84668 0.961949 3.19819 -63.9914 1.42554 -20.9807 0.702932 -12.2105 9.58689 0.630058 2.93388 -0.328694 1.44637 37.8697 6.21137 14.759 4.9041 10.4724 -84.0036 4.082 -25.7235 2.48213 -15.0066 179.412 8.27383 63.3114 3.08538 9.03039 3.17775 23.4879 -2016.62 29.3169 -665.347 9.30082 14.0089 9.49709 -217.144 -288.412 -13.5905 -90.9517 -3.87134 5.74606 -4.68557 -26.9749 1080.29 127.277 402.192 54.8461 100.043 51.3367 163.758 2132.38 841.737 -0.00118467 -0.00190284 -0.00282703 0.0239047 -0.0051934 -0.0205974 -0.0216746 0.0541894 -0.00747161 0.0777047 -0.00428617 -0.0830524 -0.118266 -0.0335764 -0.128329 -0.0187834 0.110495 -0.575029 0.0397168 -1.05826 0.0200757 0.906524 -1.5161 0.26751 -0.520423 0.154547 0.341312 6.78315 0.145653 2.804 0.0804703 -0.292271 0.482491 -0.0999063 0.165061 0.691867 0.177283 -0.0346418 -2.6501 -2.48589 -1.00783 -0.7457 -2.6975 -0.765329 -0.417431 -3.29323 11.5123 -1.15622 3.62754 21.1972 3.69089 -0.425243 25.8311 -28.6083 7.98665 -9.6072 -9.73323 -9.23182 2.23165 -3.48826 -16.4134 -0.00127472 -0.00213981 -0.00247229 0.0229795 -0.00458575 -0.0201806 -0.022169 0.0526806 -0.00763272 0.0755413 -0.00439095 -0.0868372 -0.114992 -0.034679 -0.124777 -0.0194868 0.101893 -0.559137 0.0367661 -1.02895 0.018388 0.876397 -1.47417 0.258408 -0.506083 0.149219 0.316259 6.59498 0.136405 2.7262 0.0751044 -0.29393 0.469057 -0.100419 0.160466 0.672604 0.172347 -0.0347939 -2.70453 -2.41707 -1.02262 -0.725059 -2.62283 -0.744143 -0.420161 -3.09093 11.1942 -1.0871 3.52731 20.6103 3.58889 -0.401051 25.0199 -27.8173 7.73316 -9.34162 -9.46508 -8.97664 2.15882 -3.47856 -16.4419 0.000586422 0.00163788 -0.00275963 -0.000670517 0.0126338 -0.00474619 0.010832 0.0801232 0.00349006 0.0881648 0.00220248 0.0709306 0.0308456 0.0215032 0.0736296 0.0154957 0.112512 -1.39478 0.0358659 -1.20072 0.0273676 -0.0237792 1.59723 -0.0090353 1.63455 -0.0177617 -0.844148 0.0717999 -0.278801 0.0633945 -0.167294 0.146511 0.714445 0.0479048 0.249481 0.786239 0.249306 0.0156959 2.25767 0.648859 0.708142 0.267952 1.54799 0.251189 0.205901 -3.4011 27.9389 -1.10159 9.47684 24.0514 9.16626 -0.34664 -0.661864 30.3645 -0.24257 11.4054 31.0756 10.9957 -0.0954244 1.75125 10.5848 0.000653764 0.00178954 -0.00287106 -0.000473575 0.0119681 -0.00450949 0.0112768 0.077905 0.0036438 0.0857253 0.00229353 0.0731046 0.029994 0.0222903 0.0715922 0.0158988 0.113158 -1.35606 0.0361291 -1.16738 0.0273778 -0.0197286 1.55302 -0.00764038 1.58928 -0.0165604 -0.810134 0.0698439 -0.267526 0.0616608 -0.160523 0.14909 0.694666 0.0488094 0.242575 0.764484 0.242405 0.0160175 2.28207 0.630946 0.717571 0.260549 1.50515 0.244249 0.209922 -3.38226 27.1633 -1.09624 9.21375 23.3837 8.91179 -0.34546 -0.579029 29.524 -0.214084 11.0897 30.215 10.6913 -0.0853414 1.76189 10.6202 0.00202152 0.00324579 0.00482861 -0.0408231 0.00892565 0.0351551 0.0369916 0.000420923 0.0097817 0.0107291 0.00498776 0.141703 -0.264427 0.0427169 -0.175648 0.0249335 -0.188702 0.283558 -0.055005 -0.0504502 -0.0202107 -1.54809 -0.53867 -0.497511 -0.471668 -0.306369 -0.586609 4.42403 -0.192492 3.02414 -0.122779 0.498839 0.00465217 0.144044 0.0168352 0.0969229 0.0178722 0.0333589 4.52191 -5.55472 1.41351 -1.89396 -3.68899 -1.79416 0.409945 5.62387 -5.66383 1.71754 -2.04701 1.02707 -2.05801 0.469061 -44.112 -10.6161 -14.4124 -4.93781 -9.24523 -4.03935 -4.60493 5.95381 28.0117 0.00217651 0.0036533 0.00422021 -0.0392407 0.00788203 0.0344454 0.0378469 0.000419264 0.0101429 0.0104458 0.00523347 0.148227 -0.257083 0.0450245 -0.170765 0.0263443 -0.17396 0.275789 -0.0503041 -0.048968 -0.0177084 -1.49659 -0.523512 -0.480824 -0.458425 -0.296083 -0.543575 4.30142 -0.178209 2.94033 -0.113992 0.501772 0.00461241 0.145687 0.0163994 0.0943627 0.0174089 0.0343445 4.61616 -5.40046 1.44769 -1.84136 -3.58643 -1.74433 0.423141 5.27735 -5.50865 1.60627 -1.99088 0.996919 -2.00156 0.434763 -42.7259 -10.3175 -13.9577 -4.79938 -8.98575 -3.92585 -4.45844 5.93815 28.0654 -0.105021 -0.141063 -0.611668 1.01731 0.881494 -0.426037 -1.89569 0.151452 -0.684714 0.14405 -0.459448 -6.0585 0.064367 -2.36414 0.244709 -1.54018 24.3961 1.86368 8.19598 0.855346 4.62133 38.5796 -2.2199 11.8972 -1.35761 7.7482 -59.6075 1.57617 -20.1376 1.57376 -12.462 -25.4504 1.30444 -8.97874 0.409998 1.21879 0.436429 -3.28034 -192.324 1.29088 -71.3969 0.549894 5.06821 0.507002 -28.6323 -732.128 -39.7834 -245.475 -13.8447 -19.2641 -13.2963 -82.6708 1099.32 -32.8954 349.644 -9.35541 -18.9132 -9.99879 104.568 -303.092 -1328.68 -0.107302 -0.149394 -0.583027 0.978016 0.876637 -0.420748 -1.8894 0.147005 -0.681287 0.139702 -0.456156 -6.14773 0.0623381 -2.38451 0.237631 -1.5492 23.4855 1.80965 7.89054 0.829581 4.44538 37.299 -2.1637 11.4962 -1.32393 7.48929 -58.613 1.53026 -19.7992 1.5286 -12.2488 -25.1572 1.26606 -8.86845 0.397862 1.18184 0.42353 -3.23639 -192.395 1.24996 -71.2225 0.532928 4.92153 0.491242 -28.4428 -707.135 -38.6331 -237.101 -13.4449 -18.6889 -12.912 -79.8541 1064.83 -32.0851 338.595 -9.13239 -18.4642 -9.75759 101.206 -298.364 -1312.27 0.105933 0.141714 0.625264 -1.01643 -0.968875 0.448227 1.91165 -0.150945 0.606798 -0.079342 0.3562 6.08422 -0.0721542 1.94763 0.00438219 1.04453 -24.9425 -1.37686 -8.46439 -0.747535 -4.72145 -38.5475 3.07415 -11.9898 1.82324 -7.77679 65.479 2.27762 22.1992 1.31608 13.5155 25.6625 -1.29955 8.30771 -0.437532 -0.641476 -0.431679 2.59287 193.117 -1.45427 62.7296 -0.595015 0.166014 -0.513483 19.8929 748.568 30.083 252.687 11.4257 17.1516 10.3025 86.2682 -1098.42 49.1457 -351.305 13.7179 27.7723 15.0873 -106.624 305.605 1337.64 0.108123 0.149872 0.596394 -0.977299 -0.961347 0.442241 1.90434 -0.146515 0.605337 -0.076793 0.355653 6.16949 -0.0699124 1.97847 0.00454836 1.06665 -24.0197 -1.33636 -8.15248 -0.724786 -4.54332 -37.2704 2.99419 -11.5871 1.7766 -7.51763 64.3133 2.21662 21.8008 1.28107 13.2714 25.3582 -1.26134 8.21428 -0.424643 -0.620579 -0.418922 2.56739 193.099 -1.40888 62.7729 -0.576819 0.167455 -0.497565 19.9381 723.178 29.2023 244.133 11.0933 16.6355 10.0015 83.3584 -1064 47.8834 -340.227 13.3734 27.0766 14.7045 -103.211 300.761 1320.73 0.0764987 0.104103 0.402844 -0.835702 0.252678 -0.126931 1.38341 -0.116017 0.434702 -0.046346 0.214377 4.48414 0.0631155 1.34042 -0.0671618 0.801698 -16.0459 -1.46705 -5.13875 -0.997585 -2.38555 -31.6908 4.57036 -11.0866 2.6205 -6.70848 -16.7108 -0.437221 -5.6961 -0.514336 -3.5846 18.5843 -1.00083 5.977 -0.306899 -0.365433 -0.344213 1.83766 142.48 1.37192 44.2865 0.315718 -1.35655 0.452965 12.6674 481.327 30.9991 156.335 10.5252 21.3858 10.6333 49.3005 -903.007 79.2509 -312.185 25.5801 44.1585 25.6226 -111.875 221.389 975.743 0.0787286 0.111474 0.381888 -0.803242 0.229257 -0.117943 1.38383 -0.112592 0.435686 -0.044765 0.21635 4.57532 0.0615693 1.37524 -0.065055 0.822809 -15.4049 -1.4244 -4.93076 -0.968207 -2.27935 -30.6354 4.4481 -10.7196 2.55116 -6.48554 -15.6955 -0.423263 -5.35372 -0.498802 -3.37423 18.4146 -0.971229 5.92747 -0.297748 -0.352662 -0.334 1.82609 143.058 1.33816 44.5712 0.308398 -1.3138 0.441825 12.8226 464.049 30.1 150.687 10.2201 20.7584 10.3254 47.4943 -874.607 77.1384 -302.394 24.9012 42.9971 24.9422 -108.386 218.331 965.807 -0.00624329 -0.0175914 0.0277848 0.0451966 -0.309541 0.132896 -0.115654 -0.041317 -0.0462005 -0.0752796 -0.0316111 -0.763463 0.10904 -0.302845 -0.0380282 -0.227061 -1.13558 0.591514 -0.373646 0.823141 -0.260672 1.69893 -2.20181 0.483104 -1.7625 0.342148 20.7522 0.0279827 7.13359 -0.00925987 4.46624 -1.56573 -0.371127 -0.59162 -0.12755 -0.675084 -0.143563 -0.241329 -24.3172 2.28333 -9.12785 0.686308 -0.808428 0.723939 -3.71116 34.3547 -11.7373 11.3609 -3.6169 -16.3939 -3.60777 3.72776 48.2671 -41.4589 14.5727 -13.8024 -33.2113 -14.7519 3.82187 -18.7235 -113.643 -0.00703361 -0.0193747 0.0291803 0.0418879 -0.297322 0.127999 -0.121034 -0.0402168 -0.0478063 -0.0732573 -0.0324876 -0.790013 0.105971 -0.310388 -0.0370276 -0.230361 -1.14749 0.574674 -0.377779 0.799933 -0.262307 1.61273 -2.14174 0.456518 -1.71436 0.324492 20.0545 0.0268008 6.89492 -0.00928427 4.3178 -1.59885 -0.361241 -0.600947 -0.124154 -0.656944 -0.139729 -0.243359 -24.6456 2.21905 -9.20969 0.666955 -0.787143 0.703546 -3.72038 34.2718 -11.4031 11.3363 -3.51367 -15.9316 -3.50484 3.72156 46.1854 -40.328 13.9178 -13.4263 -32.3042 -14.3494 3.63018 -18.8866 -114.283 0.002042 0.00353415 0.00359842 -0.035726 0.00128729 0.0347127 0.0373907 -0.100798 0.0233693 -0.134605 0.0177085 0.154011 -0.0316157 0.0260259 -0.107127 -0.0235222 -0.139226 1.26362 -0.0855115 1.38725 -0.117562 -1.3541 1.1233 -0.769396 0.137008 -0.495229 -0.0725031 2.99623 0.293022 1.68325 0.310607 0.504328 -0.897552 0.265807 -0.312546 -1.1985 -0.317809 0.157225 4.91183 -0.662727 1.10666 -0.277316 -2.24908 -0.286029 0.00479512 4.13492 -25.3085 2.16273 -8.57207 -27.7876 -8.27876 1.24564 -38.5778 21.0319 -18.9592 7.51657 2.36302 6.87886 -10.671 6.01995 29.1809 0.00220398 0.00395148 0.00300714 -0.0342689 0.00042699 0.0340247 0.0383024 -0.0979919 0.0233763 -0.130857 0.0176152 0.160568 -0.0307286 0.0289215 -0.104144 -0.0206922 -0.125515 1.22867 -0.0798509 1.34886 -0.11229 -1.30768 1.09238 -0.745065 0.133376 -0.479641 -0.0427685 2.91322 0.294159 1.63663 0.307567 0.50771 -0.872567 0.264274 -0.303846 -1.16513 -0.308961 0.154843 5.00313 -0.644131 1.15198 -0.269552 -2.18644 -0.278025 0.0301083 3.82288 -24.6086 2.03684 -8.335 -27.0187 -8.04981 1.18905 -37.3393 20.4529 -18.3765 7.30964 2.30066 6.6896 -10.3556 6.00781 29.2319 -0.0164755 -0.0285346 -0.0261442 0.283599 -0.0320048 -0.273832 -0.301687 0.000902244 -0.102126 -0.0294161 -0.059768 -1.24348 -0.26126 -0.4105 -0.328404 -0.233549 1.0075 0.294229 0.288027 0.347486 0.0651498 10.7485 -0.674509 3.75956 -0.636625 2.42882 2.03857 4.37235 0.334914 2.57729 0.08636 -4.06919 0.000695322 -1.37428 0.0107929 -0.272722 0.0199128 -0.469232 -39.6581 -5.50246 -13.1453 -1.86604 -6.9158 -1.87247 -4.32936 -29.8801 -5.99321 -9.00805 -1.97763 -7.04795 -2.30515 -2.36048 306.214 -10.2318 105.851 -5.18928 -10.1835 -3.94064 37.8806 -48.5724 -235.516 -0.0177838 -0.0319046 -0.0214505 0.271968 -0.0244587 -0.268456 -0.309055 0.000793458 -0.104583 -0.0287202 -0.0613225 -1.29643 -0.254097 -0.428325 -0.319395 -0.244656 0.900025 0.285273 0.25348 0.337154 0.0471013 10.3788 -0.657626 3.63113 -0.620319 2.3465 1.75816 4.25034 0.250817 2.5053 0.038953 -4.09659 -7.05831e-05 -1.38332 0.0102338 -0.266228 0.0190902 -0.4722 -40.3955 -5.3516 -13.3945 -1.81487 -6.72608 -1.82112 -4.41476 -27.4577 -5.81102 -8.226 -1.91742 -6.83857 -2.23596 -2.11695 296.36 -9.98275 102.456 -5.05775 -9.92675 -3.84362 36.673 -48.4754 -235.931 0.0720306 0.0829913 0.434677 -0.559092 0.385219 -0.397094 1.29684 -0.100741 0.492272 -0.118003 0.354511 3.55849 -0.0606544 1.55306 -0.160766 1.1819 -17.3568 -1.01673 -5.95995 -0.500306 -3.42161 -21.2033 1.47238 -6.38935 0.755048 -3.64571 -25.7216 -2.44504 -7.85259 -1.38278 -4.37171 17.3959 -0.866883 6.35007 -0.277686 -1.00733 -0.286054 2.44738 112.901 -1.23835 45.371 -0.477044 -3.33486 -0.510962 20.2432 521.079 22.1101 177.294 7.54354 11.5384 7.51259 61.4995 -604.19 22.8768 -189.326 6.79242 10.5639 6.81733 -54.5026 207.082 860.921 0.0728533 0.0873382 0.416281 -0.53757 0.363897 -0.382536 1.28601 -0.0978128 0.487071 -0.114539 0.349811 3.5995 -0.0588399 1.55666 -0.156149 1.17721 -16.7483 -0.987259 -5.75223 -0.485321 -3.30077 -20.5008 1.43445 -6.17354 0.736265 -3.5207 -24.6506 -2.37604 -7.51528 -1.3436 -4.17855 17.1375 -0.841648 6.24929 -0.26957 -0.97768 -0.277688 2.40504 112.706 -1.20123 45.0933 -0.462882 -3.23904 -0.495868 20.0101 504.081 21.4714 171.527 7.32577 11.1962 7.29583 59.5093 -585.258 22.2977 -183.341 6.62383 10.312 6.64786 -52.7401 203.337 848.143 0.135568 0.152116 0.911755 -0.767122 -1.3789 0.227304 2.43447 -0.0907641 0.799754 -0.145149 0.464681 6.49092 -0.283276 2.18407 -0.256924 1.4201 -36.4523 -1.05516 -12.4628 -0.803846 -7.23559 -29.0917 -2.41424 -9.69595 -1.1817 -5.857 92.9722 -4.30729 30.673 -2.88129 18.3328 32.6285 -0.75085 10.8028 -0.285605 -1.21047 -0.247484 3.54619 205.616 -5.88664 69.0183 -1.8985 -5.32012 -1.94398 23.3995 1094.82 24.7944 371.417 9.59898 19.2893 9.05036 128.19 -828.965 -52.928 -277.433 -18.5529 -27.6724 -18.3698 -92.9174 388.248 1598.37 0.135724 0.157129 0.877663 -0.737493 -1.35543 0.225922 2.40186 -0.088061 0.789309 -0.140858 0.45892 6.50488 -0.275235 2.1883 -0.249579 1.41972 -35.2648 -1.02413 -12.0583 -0.780011 -6.99889 -28.1261 -2.34324 -9.37344 -1.14593 -5.66136 90.8903 -4.18619 29.9883 -2.80024 17.9242 32.0347 -0.728369 10.6078 -0.277108 -1.17453 -0.24002 3.4833 203.989 -5.71951 68.4658 -1.84455 -5.16795 -1.88878 23.2064 1060.92 24.0713 359.936 9.32088 18.7234 8.78768 124.24 -802.954 -51.3832 -268.72 -18.0109 -26.848 -17.8331 -89.9921 380.254 1569.45 0.130855 0.151859 0.829994 -0.805993 -0.99467 0.192974 2.35273 -0.0970095 0.705881 -0.0656999 0.398553 6.49279 -0.239599 2.18161 -0.118963 1.20198 -33.1639 -1.85855 -11.0861 -1.33968 -6.36062 -30.5596 0.0318278 -9.86745 0.0326544 -6.38513 67.168 -3.19206 23.4937 -1.71041 14.4957 31.5457 -0.808403 9.84699 -0.262678 -0.504998 -0.26799 2.82437 205.808 -4.96875 69.0175 -1.73637 -2.42109 -1.65358 23.3087 995.856 40.5624 332.787 13.4522 29.7382 13.8721 111.533 -870.73 -6.77108 -285.37 2.07086 -4.84403 -0.573446 -91.4147 375.44 1563.44 0.131646 0.158068 0.797036 -0.774209 -0.983758 0.193178 2.32688 -0.0941093 0.699551 -0.0635773 0.395544 6.53168 -0.232746 2.19425 -0.115416 1.21268 -32.045 -1.80501 -10.7121 -1.30078 -6.14355 -29.5327 0.035511 -9.53328 0.0351316 -6.17057 65.8658 -3.10167 23.0295 -1.66168 14.2064 31.022 -0.784113 9.69197 -0.254743 -0.488315 -0.25988 2.78606 204.701 -4.82658 68.6404 -1.68676 -2.34873 -1.60627 23.1768 964.246 39.3975 322.225 13.0657 28.8786 13.4742 107.994 -843.172 -6.49648 -276.305 2.04444 -4.64536 -0.526815 -88.4862 368.158 1537.47 0.00242299 0.00808619 -0.0464991 -0.0863522 0.797404 -0.384462 0.0468661 0.0273783 0.0252398 0.0579368 0.0200776 0.360219 -0.0733703 0.164511 0.0427518 0.123008 1.88217 -0.475496 0.607066 -0.692918 0.352393 -3.26711 1.77632 -0.967598 1.57267 -0.593096 -53.5669 1.65005 -17.7953 1.13469 -10.7331 0.642976 0.245236 0.300697 0.0848924 0.518138 0.0974278 0.155581 11.5678 -1.53788 4.79258 -0.457425 0.902837 -0.488574 2.21119 -56.7618 9.33779 -18.5251 2.83993 13.7193 2.83144 -5.91439 -93.0231 32.9882 -28.8259 10.5702 29.32 11.8245 -8.12796 7.7388 50.9325 0.00316815 0.00977692 -0.0470358 -0.0822244 0.772225 -0.372779 0.0528073 0.0266576 0.0269741 0.0563852 0.0209989 0.390467 -0.0712973 0.17339 0.0416117 0.127688 1.86657 -0.461941 0.602452 -0.673381 0.350094 -3.14355 1.72789 -0.929643 1.52968 -0.569761 -51.9783 1.60463 -17.2673 1.10346 -10.4147 0.689686 0.238779 0.314056 0.0826575 0.50426 0.0948501 0.158621 12.0925 -1.49443 4.94211 -0.44447 0.878755 -0.474758 2.24442 -55.9209 9.07146 -18.2562 2.7587 13.3324 2.75049 -5.8323 -89.8166 32.0892 -27.8151 10.2827 28.5186 11.5022 -7.83028 8.09947 52.7169 -0.000685597 -0.00209593 0.0111064 0.0222619 -0.194026 0.091347 -0.0131454 -0.0510104 -0.00661708 -0.0647088 -0.00605007 -0.0932102 -0.0205201 -0.0251676 -0.0600264 0.0119818 -0.449793 1.0863 -0.114244 0.978128 0.00483064 0.842379 -1.22912 0.286112 -1.51774 0.0309801 13.0336 0.824696 4.00337 0.343209 2.28345 -0.179872 -0.455016 -0.0800608 -0.159596 -0.577261 -0.160265 -0.0396786 -2.99172 -0.432151 -0.873969 -0.180729 -1.26246 -0.170963 -0.213619 13.567 -21.723 3.81 -7.30436 -19.5612 -7.0678 0.784981 23.9857 -23.1676 8.12921 -8.72814 -28.7081 -8.55533 2.79079 -2.16217 -13.6171 -0.000870856 -0.00251934 0.0112576 0.0212087 -0.187875 0.0885569 -0.0146016 -0.0496054 -0.0070457 -0.062928 -0.00625398 -0.100743 -0.0199606 -0.0278497 -0.0583731 0.00961471 -0.446521 1.05608 -0.114148 0.95092 0.00281722 0.810731 -1.19524 0.275381 -1.4758 0.0283893 12.6462 0.801738 3.88369 0.333631 2.21491 -0.191113 -0.442483 -0.0832967 -0.1552 -0.561375 -0.155852 -0.0404276 -3.12136 -0.420367 -0.920754 -0.175784 -1.22768 -0.166288 -0.231471 13.3752 -21.1187 3.76592 -7.10117 -19.017 -6.87117 0.783815 23.1629 -22.5291 7.85059 -8.48751 -27.9149 -8.31948 2.69522 -2.24687 -14.0433 -0.000358223 -0.00109201 0.00577651 0.0116295 -0.101057 0.0475236 -0.00687853 4.50096e-05 0.000707472 -0.00859995 0.00181218 -0.0486276 -0.171961 -0.0221871 -0.189483 -0.0203604 -0.234003 0.244806 -0.100845 0.125505 -0.0450617 0.440009 0.661757 0.154745 0.0963633 0.105063 6.78826 1.22897 2.69093 0.53185 1.82685 -0.0941627 0.000226316 -0.00473815 0.00766368 -0.0769062 0.0113349 0.0166924 -1.56141 -3.61378 -0.646471 -1.2261 -3.98206 -1.19153 -0.298655 7.05879 -4.88199 2.81218 -1.70432 -2.49434 -1.8479 1.23334 12.5283 12.6887 4.34678 5.90254 1.91078 5.77054 1.56703 -1.13214 -7.11789 -0.000457257 -0.0013186 0.00586129 0.0110745 -0.097843 0.0460686 -0.00765906 3.85907e-05 0.000361307 -0.00836884 0.00156363 -0.0526765 -0.167197 -0.0233748 -0.184234 -0.0208812 -0.232422 0.237967 -0.0996879 0.121981 -0.0448146 0.423386 0.643292 0.148962 0.0936074 0.101225 6.58618 1.19484 2.61168 0.517068 1.77341 -0.100209 0.000173951 -0.00751739 0.0074351 -0.0748393 0.0110039 0.0152429 -1.63152 -3.51367 -0.666429 -1.19214 -3.87175 -1.15852 -0.303056 6.9614 -4.7456 2.76704 -1.65672 -2.4243 -1.79632 1.21012 12.0968 12.3347 4.19787 5.73807 1.8562 5.60975 1.51388 -1.17791 -7.34932 -3 -0.33297 0.0787962 -2.00977 -2.77752 0.56785 2.6158 -6.01575 -0.562069 -1.9827 -0.219152 -1.17849 3.56849 -0.298193 1.10088 -0.116759 0.630185 71.325 -6.33632 23.3619 -3.19652 14.8052 -106.613 -2.67577 -36.3385 -0.410349 -22.1671 -40.5096 0.20463 -13.3056 0.199842 -7.95618 -81.7829 -5.22751 -27.0659 -1.69834 -2.08723 -1.70877 -8.89652 117.309 -6.42114 37.1986 -2.07031 -2.49738 -2.15649 11.1399 -1896.43 101.25 -625.326 31.998 49.7785 33.1592 -204.15 -3071.74 -62.1853 -1040.4 -25.5248 -19.8898 -19.5741 -357.698 -989.101 -2492.71 -0.317416 0.0920212 -1.96756 -2.68804 0.526643 2.5512 -5.79288 -0.546462 -1.90901 -0.212961 -1.13446 3.80286 -0.289951 1.18149 -0.113393 0.679535 69.6025 -6.15953 22.7992 -3.10688 14.4474 -103.441 -2.59999 -35.259 -0.396064 -21.5093 -38.4764 0.201755 -12.6327 0.196153 -7.55271 -79.0182 -5.08242 -26.1495 -1.6512 -2.02836 -1.66133 -8.59434 121.266 -6.24364 38.5709 -2.01307 -2.42534 -2.09687 11.6326 -1848.65 98.4184 -609.587 31.1011 48.3773 32.2311 -199.023 -2982.87 -60.4353 -1010.32 -24.8098 -19.2878 -19.022 -347.37 -957.272 -2397.35 0.0374422 -0.00495189 0.237459 -0.0223022 0.31228 -0.305224 0.681302 0.0853898 0.172755 -0.0172157 0.0869358 -0.205282 0.110258 -0.185749 -0.182356 -0.0988766 -8.40815 0.767806 -3.10186 0.360238 -2.02111 -0.850451 1.17287 -0.293347 0.559124 -0.002351 -22.5127 0.764986 -7.84573 0.172399 -4.65497 9.28422 0.789435 2.60248 0.277468 -0.14514 0.240381 0.539647 -6.55322 2.37833 -4.71623 0.804776 -3.9358 0.754442 -3.26359 223.392 -12.3082 79.8228 -3.71 -5.57617 -3.8454 30.1748 -24.4494 22.4527 -8.348 7.9861 10.649 7.34942 -3.0929 112.419 300.958 0.036744 -0.00404791 0.230349 -0.0210089 0.302474 -0.296557 0.665648 0.0830733 0.169021 -0.0167354 0.0851575 -0.183091 0.107255 -0.175147 -0.177372 -0.0928508 -8.16753 0.747049 -3.01349 0.35053 -1.96364 -0.814087 1.14101 -0.280943 0.544021 0.000363706 -21.852 0.744247 -7.61615 0.167783 -4.51864 9.05754 0.768017 2.54036 0.269937 -0.141083 0.233863 0.527893 -6.01646 2.31355 -4.46816 0.782854 -3.82822 0.733895 -3.13469 217.098 -11.9758 77.5785 -3.60995 -5.42616 -3.74164 29.3292 -23.5294 21.8427 -8.03566 7.76911 10.3614 7.14979 -2.98014 109.594 294.113 -0.0386829 0.00502038 -0.244991 0.0227602 -0.321286 0.314261 -0.703971 -0.133923 -0.213971 -0.000571829 -0.0645354 0.207434 -0.0426354 0.158857 0.248725 0.19259 8.67448 -0.969501 3.02695 -0.447059 2.12966 0.867417 0.00759132 0.679288 0.143808 0.488264 23.1604 2.71103 8.00252 1.58324 5.36754 -9.59356 -1.2305 -3.0112 -0.446723 -0.016711 -0.408461 -0.88023 6.61424 -0.919247 4.14086 -0.291662 5.36783 -0.249057 2.64908 -230.465 15.8405 -79.2822 3.82878 7.08881 4.61346 -28.0282 24.9323 0.232852 15.8167 1.13129 2.8604 1.21781 10.439 -116.167 -311.4 -0.0379818 0.00404115 -0.237615 0.021389 -0.31111 0.305315 -0.687979 -0.130283 -0.209206 -0.000567797 -0.063425 0.183601 -0.0414778 0.148462 0.241929 0.18369 8.42553 -0.94326 2.94026 -0.434993 2.06901 0.829334 0.00723248 0.655933 0.139715 0.472037 22.4776 2.63691 7.76718 1.53994 5.21087 -9.36099 -1.19706 -2.93878 -0.434577 -0.01636 -0.39736 -0.859467 6.04165 -0.894289 3.89709 -0.283745 5.22115 -0.242304 2.53315 -223.959 15.4121 -77.0464 3.7256 6.89773 4.48885 -27.2391 23.975 0.223583 15.2925 1.09941 2.7791 1.18359 10.1231 -113.263 -304.401 -0.284461 0.271283 -0.874363 -1.17926 -1.32681 1.04735 -5.15677 -0.0451384 -1.75232 -0.0644306 -1.1807 11.7519 0.182029 3.8297 0.173838 2.19329 31.0115 -1.20026 10.5013 -1.03217 5.58857 -45.2856 -4.64383 -14.8764 -3.23935 -8.95148 95.8778 2.43912 31.8314 1.46485 19.1301 -70.1848 -0.517248 -23.7064 -0.121986 -0.668972 -0.182227 -8.10048 380.84 3.96827 125.08 1.29962 3.82 1.30861 40.4805 -824.383 16.4818 -277.921 6.0373 15.3088 5.79334 -94.5764 -1304.97 -93.8121 -431.251 -33.7016 -67.3491 -32.7815 -141.306 -849.314 -1428.52 -0.274961 0.268011 -0.853896 -1.1434 -1.29751 1.02059 -5.00029 -0.0438341 -1.69924 -0.0626158 -1.1453 11.5204 0.177091 3.75492 0.169143 2.15132 30.2253 -1.16647 10.2349 -1.00335 5.44851 -43.9792 -4.51638 -14.4468 -3.15013 -8.69299 93.5108 2.37329 31.0461 1.42536 18.6582 -68.1265 -0.502475 -23.0117 -0.118445 -0.650203 -0.177035 -7.86348 372.371 3.8606 122.309 1.26436 3.71681 1.27311 39.59 -802.953 16.0135 -270.693 5.86619 14.8796 5.62899 -92.1149 -1268.01 -91.238 -419.029 -32.777 -65.4954 -31.8822 -137.297 -824.838 -1382.19 0.408182 -0.397315 1.29629 1.80924 1.1186 -1.17287 7.396 0.401668 2.44688 0.319002 1.55118 -17.2308 0.0128984 -5.92997 0.103616 -3.64133 -45.9885 4.64615 -15.4687 3.01097 -8.25021 69.4653 5.97491 22.6877 4.95462 13.6068 -80.964 -2.48981 -27.6204 -1.42613 -16.8976 100.645 3.80048 33.3925 1.28753 3.01646 1.2918 11.0158 -558.597 0.218593 -190.256 0.108291 2.1342 0.0603661 -66.1178 1222.63 -75.2186 410.332 -24.5776 -48.9268 -24.7596 138.449 2001.63 121.832 658.939 44.0309 103.032 41.6815 214.214 1217.81 2016.16 0.393763 -0.394274 1.26732 1.75293 1.10112 -1.1443 7.16439 0.390571 2.37017 0.310191 1.50283 -16.9289 0.0124927 -5.82429 0.100697 -3.57573 -44.8471 4.5174 -15.0845 2.92758 -8.04856 67.4364 5.81047 22.024 4.81786 13.2087 -79.2254 -2.42325 -27.0239 -1.38811 -16.5311 97.6279 3.69553 32.3911 1.25199 2.93318 1.25614 10.6851 -546.986 0.211468 -186.276 0.104959 2.07399 0.0583269 -64.7178 1191.28 -73.1312 399.807 -23.895 -47.57 -24.0722 134.897 1944.45 118.481 640.101 42.8201 100.191 40.535 208.081 1182.13 1947.27 0.400184 -0.387662 1.2659 1.7606 1.1491 -1.16281 7.2517 0.259187 2.47291 0.192562 1.53678 -16.809 -0.0494422 -5.52269 -0.159459 -3.50953 -44.9083 2.52778 -14.7139 1.92859 -7.82934 67.6 6.02329 22.1366 4.56229 13.2443 -83.1507 -4.60382 -28.0822 -2.76218 -17.2504 98.684 2.50402 33.4117 0.810781 1.86627 0.845624 11.4831 -544.888 -1.12504 -179.932 -0.32056 -3.53958 -0.365883 -58.8242 1193.89 -37.8559 393.753 -12.8034 -29.8549 -12.5886 128.346 1947.9 122.573 642.368 44.7639 95.2834 42.6955 209.633 1194.1 1984.17 0.386184 -0.384406 1.23737 1.70604 1.12999 -1.13431 7.02586 0.251986 2.3961 0.187207 1.48919 -16.5083 -0.0481436 -5.42469 -0.155193 -3.44545 -43.7894 2.45695 -14.348 1.87481 -7.63773 65.6302 5.85761 21.4906 4.43633 12.8576 -81.3236 -4.47948 -27.4635 -2.68765 -16.8685 95.7373 2.43452 32.4153 0.788281 1.81444 0.822161 11.1414 -533.429 -1.09543 -176.159 -0.312167 -3.44485 -0.356268 -57.5985 1163.2 -36.7901 383.639 -12.4428 -29.0198 -12.234 125.055 1892.34 119.204 624.035 43.5337 92.6551 41.5219 203.642 1159.22 1917.01 0.708665 -1.23287 1.2801 7.33646 7.67744 -5.12204 12.7466 0.955671 4.3332 0.698543 2.75612 -53.8813 -0.120175 -17.6449 -0.119108 -10.5428 -45.8149 10.8585 -14.9742 6.62833 -9.27495 281.418 20.1701 94.962 12.9705 57.7357 -555.954 -1.93775 -182.113 -1.34766 -108.729 173.028 8.93931 58.462 2.78889 6.54764 2.97529 20.0054 -1751.19 -2.78113 -577.037 -0.94518 -2.88973 -0.887813 -187.93 1221.56 -185.243 402.242 -65.0425 -112.991 -63.0305 130.813 8106.44 415.994 2727.24 145.389 280.908 140.48 926.403 2091.07 1437.76 0.663217 -1.26129 1.29613 7.081 7.57174 -5.00961 12.1618 0.928504 4.13586 0.67863 2.63297 -53.7501 -0.117324 -17.6101 -0.116585 -10.5237 -45.4675 10.5465 -14.8672 6.43769 -9.20861 272.677 19.6086 92.0156 12.6041 55.9463 -544.529 -1.89581 -178.394 -1.31801 -106.515 166.155 8.68549 56.1487 2.7096 6.36123 2.89081 19.2197 -1732.3 -2.71447 -570.928 -0.922392 -2.82657 -0.866706 -186.018 1204.22 -179.911 396.61 -63.1719 -109.735 -61.2165 129.033 7864.84 404.428 2646 141.348 273.004 136.574 898.835 2014.48 1288.18 0.162317 0.00358127 0.73111 1.08855 -0.540547 -0.283134 2.94754 0.188957 0.963347 0.0414768 0.592903 0.157143 -0.0672651 0.354915 -0.0806512 0.406438 -25.9034 0.52732 -8.53372 0.165282 -5.69284 41.8375 -8.11484 15.4787 -0.724993 9.77382 39.0167 -1.3665 17.1312 0.0857414 11.9029 40.1394 1.77692 13.2106 0.551186 0.424664 0.566507 4.29182 5.11397 -1.45081 8.23266 -0.529614 -1.73925 -0.452294 7.07023 688.354 -5.35162 227.848 -6.32816 -0.443803 -3.37151 74.8775 1205.95 -151.705 431.868 -51.888 -9.21452 -48.4764 164.607 485.87 1385.4 0.157987 0.00372117 0.710965 1.05906 -0.526194 -0.275304 2.86801 0.183805 0.937363 0.0403483 0.576908 0.157982 -0.065428 0.34694 -0.0784477 0.396376 -25.1931 0.512991 -8.29971 0.160809 -5.53679 40.6999 -7.89337 15.0577 -0.705163 9.50794 37.9664 -1.32917 16.6685 0.0834291 11.581 39.0524 1.72847 12.8529 0.536158 0.413106 0.551062 4.17563 5.08505 -1.41119 8.04492 -0.515151 -1.69173 -0.43994 6.88963 669.51 -5.20666 221.611 -6.15585 -0.432357 -3.27988 72.8275 1173.12 -147.564 420.11 -50.4719 -8.96217 -47.1533 160.124 472.687 1348.02 -0.395345 0.842342 -0.515006 -4.01016 -2.35653 2.03086 -7.10061 -0.609695 -2.37425 -0.423324 -1.55368 36.7872 0.268539 12.0474 0.112619 7.17639 18.5428 -5.21422 6.11192 -4.0296 3.97261 -153.772 -4.74007 -54.0962 -7.38972 -34.4029 171.286 9.26043 52.7833 5.41023 29.9303 -96.3395 -5.68151 -32.1915 -1.91997 -3.95767 -1.92656 -10.7797 1195.34 5.92254 393.884 1.91994 2.64813 1.93766 128.31 -495.377 89.4745 -164.035 31.7055 69.5829 30.6318 -53.9425 -4429.02 -106.6 -1532.46 -43.219 -159.299 -42.6693 -548.872 -1163.99 -237.932 -0.367737 0.859334 -0.533778 -3.86514 -2.35909 1.99305 -6.75417 -0.592356 -2.25851 -0.411223 -1.48041 36.6459 0.261487 12.0063 0.110015 7.15359 18.6184 -5.06182 6.13945 -3.91335 3.9845 -148.892 -4.60353 -52.3913 -7.18005 -33.3264 169.025 9.01478 52.1488 5.26719 29.5982 -92.3246 -5.52011 -30.8505 -1.86552 -3.84469 -1.87187 -10.331 1181.33 5.76688 389.343 1.86949 2.58598 1.88679 126.88 -492.163 86.8539 -163.001 30.7787 67.5727 29.7353 -53.6235 -4295.02 -103.553 -1486.25 -41.9917 -154.798 -41.458 -532.421 -1119.64 -160.354 0.187981 0.122895 1.35558 -0.000772135 -1.37745 -0.595536 3.43113 -0.147529 1.12074 -0.133267 0.702664 5.40547 -0.186684 1.87285 -0.225824 1.18388 -47.963 -1.24995 -16.3302 -0.75872 -9.19737 0.0513329 -1.54671 0.164714 -0.842271 -0.020269 99.6913 3.51795 33.1947 2.22879 20.244 46.8046 -1.26729 15.3986 -0.429643 -1.1535 -0.426877 4.99559 176.05 -4.00903 60.2274 -1.32931 -4.84026 -1.33934 21.0705 1273.98 29.5233 431.065 10.3118 18.0356 9.92539 147.964 2.25795 -29.7084 3.59036 -10.2739 -16.1702 -10.0915 3.0707 567.03 2051.27 0.18678 0.128879 1.31093 0.00756515 -1.35548 -0.575173 3.37317 -0.143339 1.10206 -0.129502 0.690704 5.45945 -0.181526 1.88895 -0.219553 1.19199 -46.5184 -1.21348 -15.8392 -0.736546 -8.91831 0.209737 -1.50283 0.213658 -0.817413 0.0124752 97.5346 3.4236 32.4771 2.16904 19.8048 45.8512 -1.23122 15.0865 -0.417439 -1.12086 -0.414733 4.89537 175.594 -3.89825 60.0339 -1.29259 -4.70583 -1.30233 20.9795 1236.81 28.6758 418.499 10.016 17.5174 9.6404 143.657 5.26717 -28.8654 4.51928 -9.98239 -15.693 -9.80516 3.33141 554.497 2011.9 0.143857 0.110193 0.917407 -0.230697 -0.0826456 -0.621395 2.63397 -0.107827 0.832896 -0.0633219 0.489841 4.87979 -0.0934096 1.54807 -0.061331 0.85698 -32.4222 -1.85985 -10.9716 -1.08278 -5.97083 -8.76735 0.64691 -2.8798 0.118192 -1.77714 6.3127 0.250272 2.60575 0.184326 2.12211 35.9676 -0.923434 11.5841 -0.280766 -0.531484 -0.31411 3.59122 159.279 -1.99821 51.4089 -0.639588 -1.29399 -0.684149 16.0021 860.858 37.932 290.089 11.7342 22.2847 12.3483 98.8176 -251.762 11.5545 -83.1898 3.45845 1.2939 3.82129 -27.0448 435.966 1638.68 0.144724 0.118577 0.883021 -0.214257 -0.0994404 -0.599423 2.60561 -0.104685 0.824687 -0.0614376 0.485274 4.99242 -0.0907822 1.5878 -0.059524 0.882899 -31.3718 -1.80622 -10.6168 -1.05144 -5.77363 -8.33317 0.63131 -2.73603 0.117255 -1.68938 6.82784 0.245449 2.76423 0.180603 2.20229 35.3811 -0.89642 11.3998 -0.272519 -0.515561 -0.304934 3.53725 160.236 -1.94199 51.7749 -0.621585 -1.2558 -0.664909 16.1557 834.433 36.8459 281.192 11.3965 21.6448 11.9941 95.7928 -241.146 11.2786 -79.6671 3.37776 1.30255 3.73039 -25.8866 427.655 1614.22 0.12474 0.09478 0.792996 -0.22701 0.180905 -0.68631 2.28432 -0.158666 0.718538 -0.0564379 0.439547 4.20027 -0.133905 1.33576 0.046575 0.89046 -28.0236 -2.04341 -9.64175 -1.18156 -5.21962 -8.63707 0.937853 -3.445 -0.0140215 -2.04635 -12.7471 1.01853 -3.79868 0.599472 -1.90437 31.1948 -1.39231 10.0125 -0.417304 -0.47474 -0.459897 3.08521 137.131 -2.87437 44.3312 -0.890573 1.0302 -0.960596 13.8773 744.056 40.5077 253.539 13.8444 23.6136 13.572 88.143 -248.116 17.1573 -93.669 5.91323 -1.23333 5.71656 -38.6733 378.125 1418.72 0.125575 0.102269 0.763085 -0.211843 0.15912 -0.663146 2.26047 -0.154159 0.711773 -0.0547595 0.435335 4.30305 -0.130182 1.37181 0.0454222 0.909769 -27.1124 -1.9851 -9.32969 -1.14773 -5.04688 -8.22897 0.914076 -3.29334 -0.0116157 -1.95578 -11.7913 0.992509 -3.49198 0.58427 -1.73028 30.6929 -1.35271 9.85585 -0.405398 -0.460529 -0.446813 3.03997 138.079 -2.79444 44.6859 -0.865785 1.00464 -0.933878 14.0207 721.157 39.3572 245.753 13.4511 22.9412 13.1864 85.4473 -238.033 16.724 -90.0051 5.76398 -1.1608 5.5724 -37.2464 370.978 1397.92 -0.00905596 -0.0153667 -0.0209473 0.168033 0.0212672 -0.161324 -0.169946 -0.100498 -0.0488937 -0.0828601 -0.0253868 -0.694321 -0.16848 -0.206358 -0.140865 -0.109666 0.721187 1.27632 0.181953 0.961405 0.0486288 6.43313 1.36633 2.21098 0.167186 1.29318 -1.62203 0.835411 -0.622222 0.644727 -0.422583 -2.33926 -0.915999 -0.709636 -0.297087 -0.755083 -0.3072 -0.189887 -22.8083 -3.63774 -7.06306 -1.18937 -3.04366 -1.22308 -1.99403 -18.9789 -22.7196 -5.29582 -7.76118 -17.0997 -7.6743 -1.08883 185.192 26.9035 63.0761 9.12972 3.93514 9.18973 22.0323 -28.4666 -138.911 -0.0100089 -0.0177996 -0.0180338 0.160908 0.0254567 -0.158178 -0.176202 -0.0978056 -0.0511948 -0.0806383 -0.0268972 -0.736916 -0.163902 -0.221252 -0.137055 -0.119018 0.660018 1.24077 0.163125 0.934722 0.0387196 6.20878 1.32853 2.13432 0.162051 1.24806 -1.74988 0.812113 -0.662727 0.626807 -0.445626 -2.37433 -0.891459 -0.723274 -0.289128 -0.734835 -0.298969 -0.195729 -23.5138 -3.5389 -7.31321 -1.15705 -2.96133 -1.18985 -2.08741 -17.726 -22.0869 -4.90571 -7.545 -16.6252 -7.46057 -0.976866 179.2 26.1595 61.0413 8.87718 3.81676 8.93562 21.3259 -28.5877 -140.192 -0.02745 -0.0457702 -0.0569429 0.517432 -0.0613531 -0.468915 -0.515273 -0.0257593 -0.161377 0.00488873 -0.0951601 -2.0705 -0.0762574 -0.649475 0.0867864 -0.390212 1.95335 0.211199 0.649043 0.153893 0.331223 19.8104 -0.100105 6.61474 -0.471899 3.91576 4.16096 -1.59886 0.785156 -0.482548 0.290183 -7.09322 -0.244955 -2.27103 -0.0852557 0.0356927 -0.0718984 -0.695202 -68.0405 -1.65285 -21.8067 -0.551311 1.85987 -0.528294 -6.68932 -51.3397 -4.0327 -17.0898 -1.21621 -2.90761 -1.70719 -5.67921 570.29 0.072013 190.516 0.36573 -6.84316 0.287278 63.7916 -86.3217 -418.382 -0.0303692 -0.0532397 -0.0482305 0.495548 -0.0450988 -0.45996 -0.534513 -0.0252095 -0.168086 0.00463555 -0.0992979 -2.20212 -0.0742367 -0.694495 0.0843161 -0.4173 1.77322 0.20323 0.588958 0.148321 0.295951 19.1206 -0.0989438 6.38435 -0.460774 3.77886 3.52132 -1.55677 0.58802 -0.470381 0.17658 -7.20198 -0.239661 -2.30994 -0.0833781 0.0336314 -0.0703997 -0.70993 -70.2428 -1.60905 -22.5654 -0.53669 1.80691 -0.514316 -6.95856 -47.692 -3.88358 -15.8727 -1.16956 -2.80395 -1.64738 -5.27282 551.862 0.0398719 184.359 0.345281 -6.69007 0.269201 61.7293 -86.7107 -422.469 0.0029327 0.00802995 -0.0105063 -0.0403959 0.205439 -0.0886683 0.0556071 -0.0380065 0.0174195 -0.0138312 0.00779346 0.359851 -0.020919 0.126273 0.0937508 0.0793672 0.381253 0.966301 0.132906 0.721702 0.142041 -1.54193 -0.693715 -0.487794 -0.998282 -0.319413 -14.7886 0.155776 -5.20619 0.107358 -3.36022 0.767929 -0.343819 0.245936 -0.114839 -0.124615 -0.115254 0.0754191 11.7904 -0.450075 4.06734 -0.129143 2.02502 -0.130966 1.44608 -10.2112 -17.1794 -3.50962 -5.85559 -12.8233 -5.83786 -1.24203 -44.3431 -13.4853 -14.2936 -4.83229 -19.3557 -4.86844 -4.44653 9.36001 56.6433 0.0033655 0.0090297 -0.0112204 -0.0382081 0.197795 -0.085712 0.0587453 -0.036948 0.0184976 -0.013437 0.00852229 0.376331 -0.0203397 0.131599 0.091207 0.082477 0.38858 0.940243 0.135204 0.702201 0.141833 -1.47899 -0.674566 -0.467509 -0.970797 -0.306495 -14.3115 0.15174 -5.03957 0.104569 -3.25376 0.789238 -0.334243 0.253328 -0.111642 -0.121063 -0.112045 0.0780721 12.0361 -0.437613 4.14561 -0.12556 1.97007 -0.127331 1.46978 -10.2467 -16.7161 -3.5188 -5.69769 -12.4768 -5.68042 -1.24328 -42.7323 -13.1131 -13.7696 -4.69897 -18.8229 -4.73417 -4.28024 9.48828 57.265 -0.306738 0.339681 -0.791265 -1.20558 -1.40816 0.859082 -5.56045 -0.184872 -1.92894 -0.202224 -1.28375 14.708 0.279643 4.6628 0.0408439 2.6158 28.0701 -1.99456 9.2129 -1.39736 4.73039 -46.2938 -3.21374 -16.5207 -3.19685 -10.5159 101.761 1.59875 32.9849 0.648278 19.2686 -75.6783 -1.79418 -25.92 -0.552939 -1.92646 -0.63393 -9.10178 476.561 6.08465 153.709 2.0209 0.967772 1.96856 47.8368 -746.245 31.0064 -246.398 11.0269 22.0604 10.3515 -80.6409 -1334 -66.4328 -466.077 -23.2388 -66.6457 -24.6558 -169.996 -915.785 -1372.47 -0.296459 0.33495 -0.773401 -1.16865 -1.37733 0.83764 -5.39139 -0.179748 -1.87052 -0.196643 -1.24521 14.4046 0.272043 4.56823 0.0397826 2.56407 27.3702 -1.93898 8.98357 -1.35851 4.61497 -44.953 -3.12523 -16.044 -3.10871 -10.2133 99.2583 1.55592 32.1763 0.631109 18.7978 -73.4559 -1.7445 -25.1602 -0.537618 -1.87333 -0.616392 -8.83588 465.67 5.9193 150.219 1.96597 0.942512 1.91508 46.7667 -727.052 30.14 -240.065 10.719 21.4458 10.0621 -78.5714 -1296.11 -64.6044 -452.86 -22.5992 -64.8097 -23.9777 -165.19 -889.368 -1326.94 -0.405486 0.451278 -1.06872 -1.65445 -1.35939 0.901533 -7.34865 -0.487274 -2.39594 -0.335227 -1.46322 19.5504 0.216037 6.57785 0.075923 3.99685 37.919 -4.51674 12.9914 -2.75765 7.09635 -63.5236 -3.01054 -22.8564 -3.79057 -14.5815 98.3161 1.09681 31.9405 0.414662 18.7748 -100.007 -4.57667 -32.8608 -1.58363 -3.16301 -1.55066 -10.6316 633.57 4.72904 212.548 1.53459 1.7532 1.58201 71.7743 -1008.13 74.1701 -342.541 23.2668 45.2135 24.2514 -118.431 -1830.43 -64.2685 -643.114 -23.6667 -79.9948 -24.0767 -236.736 -1210.14 -1803.71 -0.39149 0.44593 -1.04528 -1.6031 -1.33395 0.880001 -7.12152 -0.473856 -2.32168 -0.325984 -1.41791 19.1672 0.21019 6.4485 0.073933 3.91794 36.9856 -4.39173 12.6707 -2.68131 6.92368 -61.671 -2.92714 -22.1929 -3.68574 -14.1596 96.0538 1.06811 31.2094 0.404147 18.3469 -97.0368 -4.45068 -31.8836 -1.54006 -3.07583 -1.50798 -10.3146 619.526 4.60103 207.83 1.49306 1.70712 1.5392 70.1768 -982.42 72.115 -333.795 22.6212 43.9603 23.579 -115.401 -1778.19 -62.4907 -624.8 -23.0125 -77.7852 -23.4116 -230.02 -1174.93 -1742.1 0.467941 -0.535825 1.26943 2.00738 1.17602 -0.938793 8.47655 0.528625 2.78706 0.338147 1.71027 -23.2331 -0.195722 -7.63396 -0.239802 -4.66429 -45.0538 4.07236 -15.5565 2.79008 -8.57757 77.0603 4.42601 27.5415 5.15168 17.5187 -85.1783 -5.28948 -26.9971 -3.13335 -16.0345 115.339 4.97547 38.1107 1.68493 3.20783 1.66515 12.4887 -753.132 -4.30353 -248.71 -1.35936 -5.31095 -1.42029 -81.3513 1197.94 -65.1945 409.172 -21.1449 -45.1013 -21.5719 142.939 2220.36 92.8343 776.548 33.8739 107.673 34.5485 283.502 1395.55 2022.47 0.450925 -0.5313 1.24308 1.94361 1.16081 -0.917623 8.20669 0.514023 2.69815 0.328782 1.6558 -22.817 -0.190451 -7.49831 -0.233377 -4.58072 -43.9713 3.95868 -15.1811 2.71235 -8.37389 74.7848 4.30342 26.7322 5.00908 17.0059 -83.4633 -5.14692 -26.4639 -3.04901 -15.7193 111.841 4.8381 36.954 1.63843 3.11904 1.61918 12.1089 -737.281 -4.1876 -243.491 -1.32276 -5.16858 -1.38204 -79.6547 1167.86 -63.3703 398.877 -20.5523 -43.8425 -20.968 139.33 2156.45 90.2662 754.248 32.9375 104.696 33.594 275.393 1354.29 1949.33 0.0113525 0.00930744 0.0861285 -0.154253 0.0527571 -0.0380875 0.209505 0.124451 0.0682017 0.130322 0.0249779 0.420773 0.18629 0.144131 0.208073 0.065383 -3.03887 -0.382729 -1.08046 -0.403506 -0.640709 -5.91309 -2.15376 -1.94438 -1.72402 -1.18226 -3.75382 -0.337242 -1.1911 -0.310889 -0.728886 2.86825 1.13423 0.9416 0.361094 1.18656 0.382804 0.304329 13.8247 4.02105 4.69271 1.30857 4.49211 1.35986 1.61801 80.6421 7.24675 28.0979 2.56069 7.43889 2.54913 10.178 -170.294 -41.9832 -56.313 -14.2301 -33.7939 -14.0195 -18.5243 34.811 133.789 0.0117784 0.0108021 0.0823426 -0.148486 0.0483933 -0.0362781 0.210467 0.121086 0.0685694 0.12679 0.025647 0.44702 0.181219 0.152782 0.202416 0.0711671 -2.93051 -0.371844 -1.04248 -0.392221 -0.617965 -5.72182 -2.09467 -1.88131 -1.67663 -1.14397 -3.54587 -0.327731 -1.12336 -0.302205 -0.687801 2.85062 1.10356 0.936139 0.351331 1.1544 0.372452 0.302783 14.2615 3.91159 4.83617 1.27294 4.36998 1.32284 1.66447 77.9911 7.04118 27.1807 2.48812 7.23103 2.47692 9.84981 -165.072 -40.8316 -54.5841 -13.8397 -32.865 -13.6349 -17.9543 34.4116 133.248 -0.0722035 -0.0445578 -0.63003 -0.547299 0.58441 0.722286 -1.30684 -0.106002 -0.451365 -0.0977067 -0.256197 -1.8996 -0.244416 -0.659825 -0.310452 -0.397015 22.3393 -0.948164 7.40739 -0.521996 5.08385 -21.0155 -2.21256 -6.91323 -3.7636 -4.10375 -42.11 2.95221 -14.5114 0.885614 -8.78652 -17.7769 -0.9895 -6.07074 -0.295767 -0.908266 -0.326163 -2.12077 -61.23 -5.28016 -20.9884 -1.72589 -6.70953 -1.78683 -7.38097 -593.793 13.3539 -197.396 6.79739 7.10364 4.95604 -65.4745 -605.576 -44.6401 -200.307 -12.4093 -74.6888 -14.0174 -65.7385 -215.063 -763.043 -0.06934 -0.0412188 -0.614581 -0.530474 0.564913 0.703513 -1.26307 -0.103073 -0.436343 -0.0950114 -0.247566 -1.80195 -0.237732 -0.626542 -0.301956 -0.376993 21.7606 -0.921755 7.21558 -0.507418 4.95151 -20.4057 -2.15181 -6.71244 -3.66047 -3.98445 -40.8328 2.87203 -14.0727 0.861693 -8.52103 -17.2182 -0.962162 -5.88052 -0.287587 -0.883218 -0.31715 -2.0547 -58.5709 -5.13577 -20.086 -1.67869 -6.52591 -1.73797 -7.06956 -578.138 12.98 -192.193 6.60863 6.90388 4.81758 -63.7492 -588.353 -43.4147 -194.608 -12.0681 -72.6426 -13.6324 -63.8664 -208.526 -738.447 -0.00561911 -0.00460187 -0.0425269 0.0761771 -0.0262432 0.0191041 -0.103721 -0.0643892 -0.0400884 -0.0410263 -0.00847894 -0.208183 -0.0260824 -0.0818219 0.141774 -0.027343 1.50037 0.254325 0.47938 0.365106 0.239459 2.92004 0.977104 1.0743 0.899321 0.601945 1.86705 3.49617 0.748736 2.1578 0.472033 -1.42011 -0.586736 -0.523603 -0.194198 -0.374165 -0.199289 -0.209069 -6.84139 -0.563522 -2.54906 -0.163826 3.05774 -0.176997 -1.03269 -39.8143 -4.73587 -12.9144 -1.65527 -6.61162 -1.59944 -4.0791 84.0944 19.0706 30.0014 6.58772 17.6098 6.42347 11.2726 -17.236 -66.2358 -0.00583495 -0.00535372 -0.0406461 0.073317 -0.0240598 0.0181964 -0.104243 -0.0626476 -0.0401128 -0.0399189 -0.00892534 -0.221434 -0.0253767 -0.0859036 0.137895 -0.0303946 1.44667 0.247164 0.462035 0.355005 0.230285 2.82534 0.950284 1.03997 0.874605 0.582495 1.76315 3.40061 0.710622 2.09882 0.448517 -1.41179 -0.570866 -0.519468 -0.188945 -0.364065 -0.193898 -0.206755 -7.0632 -0.548276 -2.61575 -0.159398 2.97408 -0.172211 -1.04997 -38.5018 -4.60271 -12.4865 -1.60875 -6.42877 -1.55446 -3.94249 81.5112 18.5472 29.0862 6.40691 17.1259 6.24717 10.9326 -17.0419 -65.9887 0.235196 0.0147153 1.38502 0.763601 0.0460167 -1.34715 4.27531 0.0349283 1.50897 -0.0221679 0.988859 0.663283 0.0518727 0.34116 0.0527535 0.344794 -49.0557 0.84785 -15.5188 0.48574 -8.26107 29.3693 -3.19446 9.33735 -1.10656 5.5246 -3.24182 0.730223 -1.35647 0.482561 -1.01585 58.2407 0.406431 20.1818 0.0802138 -0.131363 0.135458 7.241 21.7721 1.12163 9.84944 0.324292 1.1423 0.403682 5.00494 1303.46 -7.46592 420.072 -4.68573 -3.90212 -3.49598 130.667 846.759 -58.4129 273.861 -20.448 -17.9501 -20.1622 85.2739 705.096 2047.38 0.229866 0.0168982 1.3451 0.745067 0.0404391 -1.30925 4.16852 0.0340207 1.47109 -0.0215275 0.963873 0.700946 0.0504751 0.350449 0.0513443 0.346571 -47.6796 0.825369 -15.0828 0.472893 -8.02788 28.6121 -3.10683 9.09736 -1.07584 5.38277 -2.99741 0.710753 -1.26737 0.46969 -0.956801 56.7411 0.395753 19.661 0.078158 -0.127456 0.131899 7.05341 22.3812 1.0914 9.98197 0.315568 1.11178 0.392797 5.00228 1267.23 -7.27379 408.387 -4.56186 -3.80286 -3.40451 127.027 824.504 -56.8101 266.672 -19.8869 -17.4503 -19.609 83.0424 686.67 1996.11 -0.221044 -0.0161426 -1.2881 -0.683021 -0.221122 1.32264 -4.01907 0.0902445 -1.34422 0.111082 -0.831358 -0.728925 0.0801181 -0.176825 0.134518 -0.0179385 45.6191 0.996299 14.4184 0.572935 7.57705 -26.2756 1.66716 -8.94587 1.08499 -5.13744 15.8673 -0.646072 5.11875 -0.291463 3.02127 -54.7547 0.735243 -18.2992 0.24401 0.942711 0.264256 -6.13223 -23.9403 1.72606 -6.55439 0.560708 2.898 0.597282 -1.22012 -1212.11 -24.6757 -390.397 -5.35828 -14.5238 -6.95505 -121.258 -757.618 29.3765 -256.409 9.03827 17.8841 9.61708 -87.6978 -662.92 -1933.83 -0.216256 -0.0186568 -1.25053 -0.667015 -0.210147 1.28525 -3.92069 0.0877301 -1.31131 0.10801 -0.810956 -0.772788 0.0779116 -0.193263 0.130813 -0.0302374 44.3313 0.968366 14.0106 0.556836 7.3614 -25.6092 1.62113 -8.71868 1.05479 -5.00744 15.256 -0.628963 4.91953 -0.283849 2.90301 -53.3631 0.71471 -17.834 0.2372 0.916619 0.256888 -5.97632 -24.6627 1.67852 -6.83433 0.545265 2.81817 0.580835 -1.33993 -1178.28 -23.9892 -379.49 -5.20751 -14.1193 -6.76079 -117.864 -737.917 28.5647 -249.737 8.78809 17.3847 9.35119 -85.4139 -645.762 -1886.32 0.208894 0.0160263 1.21055 0.624415 0.346598 -1.30707 3.79878 -0.120337 1.31324 -0.09936 0.817091 0.725648 -0.0467008 0.31923 -0.0513988 0.186802 -42.8699 -1.51378 -13.4618 -0.838981 -7.02479 24.0246 -0.0714813 7.87609 -0.00447109 4.64665 -24.9176 -0.87026 -8.12689 -0.552886 -4.77662 51.7564 -1.01302 17.6848 -0.341245 -0.839889 -0.363866 6.19044 23.8531 -1.00503 9.62151 -0.309735 -1.10456 -0.352498 4.34155 1139.04 33.4198 365.309 9.03326 18.9734 10.1232 112.349 692.749 1.05859 228.624 -0.200807 2.62568 -0.112731 74.3418 626.637 1831.15 0.204504 0.0187029 1.17496 0.61015 0.331933 -1.27004 3.70702 -0.116999 1.28138 -0.096606 0.797201 0.773036 -0.045405 0.332929 -0.0499598 0.195182 -41.6548 -1.47169 -13.0793 -0.815598 -6.82373 23.4224 -0.06897 7.679 -0.00372377 4.5306 -24.0498 -0.845965 -7.84238 -0.537442 -4.60853 50.4521 -0.984881 17.2382 -0.331773 -0.816583 -0.353772 6.03356 24.6519 -0.977142 9.84248 -0.301132 -1.07364 -0.342723 4.38444 1107.16 32.494 355.073 8.78197 18.447 9.8422 109.194 674.87 1.04048 222.728 -0.191588 2.56605 -0.105999 72.4282 610.518 1786.72 -0.0121627 -0.0223283 -0.0135296 0.194161 -0.0174303 -0.202204 -0.228333 -0.0916577 -0.0809941 -0.0943171 -0.0500285 -1.00592 -0.158407 -0.358374 -0.220472 -0.236485 0.450817 1.40657 0.204261 1.00617 0.0821939 7.4284 0.911056 2.44855 -0.150337 1.50029 1.13936 0.873199 0.678408 0.259977 0.559778 -3.14332 -0.837007 -1.09248 -0.263661 -0.860077 -0.278133 -0.393613 -33.0139 -3.42152 -11.5045 -1.10656 -4.76321 -1.14711 -4.16481 -11.7271 -24.9844 -4.86849 -8.79834 -17.8662 -8.62887 -2.26599 213.794 18.2547 70.8105 6.35377 -2.0552 5.98047 23.2721 -38.2535 -192.695 -0.0134611 -0.0255938 -0.00997887 0.185412 -0.0104748 -0.198393 -0.236902 -0.0892247 -0.0837226 -0.0917968 -0.0516565 -1.06208 -0.154112 -0.376479 -0.214502 -0.246803 0.38215 1.36721 0.179854 0.978109 0.0682919 7.15939 0.885498 2.35956 -0.147013 1.44599 0.874454 0.84869 0.581804 0.252438 0.497534 -3.1919 -0.814786 -1.10751 -0.256666 -0.837092 -0.27075 -0.397849 -33.917 -3.32874 -11.7923 -1.07655 -4.63422 -1.116 -4.25195 -10.4085 -24.2853 -4.40199 -8.55228 -17.3679 -8.38754 -2.09242 206.686 17.7432 68.4522 6.17574 -2.01408 5.81274 22.4941 -38.4294 -194.327 0.00620939 0.0158792 -0.0238737 -0.148095 0.832191 -0.392829 0.118521 0.0132009 0.0326223 0.000190868 0.00111565 0.717899 0.0517293 0.204343 -0.0391817 0.0571444 0.867926 -0.224734 0.298339 -0.143913 0.43632 -5.6657 -0.462784 -1.80881 0.377782 -1.0951 -59.9652 0.286219 -19.9584 0.117408 -12.0024 1.64018 0.122435 0.484424 0.0427079 0.00376212 0.0380916 0.119439 23.5872 1.11874 7.10971 0.370075 -0.841014 0.363465 1.86687 -23.2597 3.84434 -7.91947 1.18355 2.46424 1.4041 -2.73722 -163.06 -9.46321 -52.8785 -2.66337 6.62366 -3.00832 -16.6316 20.0119 117.034 0.00729627 0.0184318 -0.025674 -0.141395 0.80449 -0.380795 0.126692 0.0128932 0.0355378 0.000226681 0.00339166 0.762737 0.0503384 0.220256 -0.0380776 0.0685089 0.887678 -0.217846 0.304711 -0.139515 0.433399 -5.46 -0.449619 -1.74236 0.368074 -1.05492 -58.1487 0.278935 -19.3536 0.114546 -11.6387 1.69896 0.11957 0.505755 0.0416963 0.00403186 0.0372108 0.127721 24.3337 1.08865 7.37935 0.360122 -0.81731 0.353698 1.97065 -23.3946 3.72606 -7.96049 1.14665 2.38867 1.36126 -2.74864 -157.629 -9.19466 -51.1072 -2.58711 6.45445 -2.92272 -16.0676 20.4058 119.15 -0.00777467 -0.0142495 -0.0090989 0.124805 -0.00803297 -0.130021 -0.145946 0.0471136 -0.0492881 0.00695746 -0.0300742 -0.641953 0.0200307 -0.223829 -0.121987 -0.136232 0.304168 -0.943235 0.131073 -0.590114 0.0578313 4.77508 -0.329262 1.53756 0.218745 0.910068 0.504089 -7.85094 -0.0378974 -4.48793 -0.260078 -2.00912 0.424559 -0.675752 0.142403 0.0607002 0.139991 -0.229825 -21.0686 0.429889 -7.23666 0.12055 -2.636 0.113408 -2.55525 -7.92161 16.6666 -3.16843 5.73477 10.4272 5.80062 -1.38561 137.431 -5.84643 44.8189 -2.36729 4.73934 -2.20554 14.2442 -24.4503 -123.08 -0.00860271 -0.0163329 -0.00682066 0.119198 -0.0036793 -0.127562 -0.151407 0.0457847 -0.0510942 0.00673365 -0.0311632 -0.67778 0.0194671 -0.235513 -0.118688 -0.143215 0.259905 -0.918123 0.11548 -0.574401 0.0488142 4.60247 -0.320723 1.48145 0.21228 0.876712 0.341148 -7.63715 -0.08669 -4.36576 -0.28295 -2.04002 0.41258 -0.685919 0.13839 0.0587355 0.136039 -0.233109 -21.6447 0.417791 -7.42308 0.117141 -2.5647 0.110189 -2.61363 -7.06832 16.2229 -2.86909 5.58211 10.1496 5.64609 -1.27651 132.868 -5.69546 43.3241 -2.30566 4.60048 -2.14826 13.7643 -24.5614 -124.118 -0.22334 0.0907896 -1.03075 -0.910105 -0.954607 1.3388 -4.05319 0.163957 -1.42431 0.11697 -0.93102 3.92825 0.149174 1.3027 0.247946 0.74152 36.5291 1.72588 11.7253 1.00184 6.21917 -34.9691 -2.51517 -11.1898 -0.933331 -6.50902 68.9198 -0.59723 22.8592 -0.324898 13.8755 -55.1851 1.40386 -19.0664 0.495573 0.995734 0.466465 -6.80369 127.25 3.23227 42.2799 1.06784 5.37295 1.09583 14.002 -970.805 -36.2051 -315.867 -12.2936 -21.2533 -11.8974 -100.295 -1007.87 -51.8671 -327.352 -15.8577 -21.8765 -16.2313 -102.887 -667.922 -1562.39 -0.216846 0.0892606 -1.0034 -0.884427 -0.930145 1.30269 -3.93897 0.159499 -1.38423 0.113792 -0.904883 3.84153 0.145111 1.27398 0.241192 0.725391 35.5462 1.67902 11.41 0.974653 6.05233 -33.9987 -2.44637 -10.8791 -0.907674 -6.32814 67.0965 -0.580767 22.2545 -0.315924 13.5084 -53.6464 1.3657 -18.5352 0.482099 0.968682 0.453787 -6.61438 124.219 3.14422 41.2735 1.03874 5.22658 1.06597 13.669 -944.559 -35.2215 -307.33 -11.9597 -20.6761 -11.5742 -97.5854 -980.061 -50.4486 -318.315 -15.4238 -21.2759 -15.7873 -100.045 -649.398 -1518.07 0.314963 -0.13557 1.49912 1.42178 0.484256 -1.53785 5.71197 0.0240672 1.94414 0.094736 1.23306 -5.88765 0.0447682 -2.0551 0.0836538 -1.33335 -53.143 -0.152493 -16.8575 -0.0587988 -8.83258 54.6124 2.063 18.3936 1.21128 10.6902 -35.0516 -1.15219 -11.6681 -0.64328 -7.21176 77.7514 0.337578 26.2908 0.0614611 0.953177 0.105696 9.01317 -190.957 0.945517 -65.6616 0.318113 1.77024 0.323354 -23.2416 1412.47 10.893 456.017 1.18229 6.14139 2.48983 142.361 1573.87 45.1624 528.824 13.0927 29.4298 13.461 178.549 940.939 2170.93 0.304933 -0.135285 1.46102 1.37994 0.476752 -1.49739 5.54307 0.0233505 1.88674 0.0921041 1.19678 -5.80066 0.043523 -2.02359 0.0813311 -1.31175 -51.7426 -0.149196 -16.4141 -0.0577321 -8.60184 53.0638 2.0061 17.8721 1.17754 10.3867 -34.3012 -1.12135 -11.4185 -0.626119 -7.05636 75.5114 0.327822 25.534 0.0596083 0.926742 0.102631 8.75404 -187.336 0.91921 -64.4 0.309268 1.72108 0.314359 -22.7843 1374.81 10.6111 443.868 1.1553 5.98334 2.42707 138.575 1529.8 43.9183 514.018 12.7313 28.6136 13.0897 173.551 914.189 2105.62 -0.298866 0.124328 -1.40664 -1.30987 -0.612742 1.49309 -5.42155 -0.0642081 -1.89263 -0.0869152 -1.19588 5.3921 -0.0154389 1.72158 -0.0251564 1.06895 49.859 -0.713583 15.7234 -0.363466 8.21042 -50.3197 -0.680953 -16.7488 -0.283948 -9.84163 44.2948 -2.62559 15.0058 -1.54424 9.11592 -73.8051 -0.69596 -25.3861 -0.184039 -0.877466 -0.2236 -8.99379 174.806 -0.314433 56.6448 -0.103935 -0.51103 -0.099881 17.7803 -1325.14 4.95771 -426.184 3.16956 1.65525 2.39577 -131.895 -1450.22 -18.1716 -483.451 -3.31822 -11.127 -4.1877 -160.666 -893.223 -2077.43 -0.289676 0.123397 -1.37028 -1.27193 -0.600138 1.45343 -5.26422 -0.0624129 -1.83785 -0.0845097 -1.16135 5.29808 -0.0150006 1.69232 -0.0244411 1.05043 48.5343 -0.693489 15.3063 -0.35316 7.99379 -48.9046 -0.661928 -16.2777 -0.275706 -9.5646 43.2347 -2.55351 14.646 -1.50182 8.89701 -71.7058 -0.676578 -24.6649 -0.17889 -0.853216 -0.217368 -8.73886 171.182 -0.305487 55.4813 -0.10098 -0.496463 -0.0970319 17.4227 -1289.61 4.8114 -414.767 3.07927 1.60322 2.32666 -128.367 -1409.84 -17.6672 -469.989 -3.22472 -10.8139 -4.07054 -156.192 -868.075 -2016.36 7.8437e-06 5.09207e-06 6.81957e-05 -0.000131163 5.16303e-05 -3.04614e-05 0.000151957 0.119871 0.00372817 0.153382 0.0220888 0.000273656 0.181293 -0.00492991 0.32807 0.0772987 -0.00238001 -0.456582 -0.0509309 -0.426339 -0.015317 -0.00499811 -2.02376 -0.164055 -1.53252 -0.0128152 -0.0035752 -0.305386 -0.231323 -0.166037 -0.0319714 0.00211256 1.08821 0.0340896 0.354133 1.39243 0.365991 0.0333972 0.00943856 3.91171 -0.105193 1.2696 7.07868 1.3083 -0.101895 0.0629255 8.08932 0.909244 3.03109 7.55338 2.93955 0.8841 -0.143655 -38.8893 -3.16842 -14.1057 -29.4497 -13.6352 -3.15322 0.0258332 0.0977406 9.70369e-06 9.88257e-06 6.22874e-05 -0.000123194 4.19778e-05 -2.74592e-05 0.000166639 0.1166 0.00363273 0.149197 0.0214899 0.00037255 0.176347 -0.00475992 0.319118 0.0752108 -0.00224336 -0.444122 -0.0495172 -0.414705 -0.0148842 -0.00477737 -1.96854 -0.159551 -1.4907 -0.0124485 -0.00318019 -0.297052 -0.224912 -0.161505 -0.0310392 0.00222585 1.05852 0.0332165 0.344471 1.35444 0.356004 0.0325049 0.0114759 3.80498 -0.101557 1.23496 6.88552 1.2726 -0.0988588 0.0599381 7.86857 0.88401 2.94837 7.34726 2.85933 0.859834 -0.138114 -37.8281 -3.08142 -13.7208 -28.6461 -13.2631 -3.067 0.02668 0.103839 0.0371858 0.0317604 0.292138 -0.567637 0.174403 -0.0842047 0.687066 0.0357553 0.224658 0.0206956 0.0447869 1.43784 0.0826607 0.423267 0.0091545 0.0526379 -10.3059 0.0987645 -3.42637 0.0388596 -1.66407 -21.7621 0.565623 -7.36668 0.163365 -4.35571 -12.398 1.28706 -4.64844 0.990126 -2.96229 9.41 0.339183 3.09818 0.110819 0.19929 0.118135 1.00467 47.2614 1.78873 14.5484 0.580824 0.206345 0.595196 4.04147 273.472 -0.168951 91.0711 -0.250019 0.295701 -0.156476 30.2971 -626.762 8.67381 -211.308 3.09193 0.69178 2.59218 -72.0426 114.228 443.906 0.0387587 0.0370439 0.279117 -0.54667 0.159359 -0.0791984 0.691809 0.0348877 0.226366 0.0202154 0.0483154 1.5313 0.0804475 0.455976 0.0089768 0.0778206 -9.93521 0.0976256 -3.30298 0.038768 -1.60015 -21.0631 0.551297 -7.13047 0.160142 -4.21565 -11.6886 1.25302 -4.39765 0.963815 -2.8069 9.36649 0.330908 3.0848 0.108112 0.194619 0.115238 1.00103 48.835 1.74084 15.1063 0.565273 0.20227 0.579265 4.24988 264.425 -0.191908 88.0565 -0.252693 0.27047 -0.161536 29.293 -607.638 8.45842 -204.865 3.01495 0.696636 2.52867 -69.8499 113.047 442.73 0.0661207 0.0463744 0.57908 0.424139 -0.644792 -0.589561 1.19834 0.227823 0.39134 0.168899 0.212149 1.98895 0.0642221 0.66652 0.232264 0.379076 -20.5266 2.98727 -6.91565 1.47538 -4.73444 16.2908 -3.59868 5.88243 -0.254995 3.55978 46.4982 11.8493 15.7027 7.34132 9.35636 16.3082 2.09319 5.36441 0.687757 1.55282 0.699469 1.7371 64.24 1.39252 21.4938 0.392121 5.02308 0.431978 7.20565 545.558 -49.7598 183.298 -17.4392 -24.1687 -16.8733 61.9349 469.476 -67.5062 165.347 -24.9753 -3.06447 -23.7105 60.9815 197.339 720.796 0.0638446 0.0439875 0.5642 0.411567 -0.625323 -0.573968 1.16136 0.221587 0.379232 0.164275 0.205494 1.91048 0.062462 0.640263 0.225913 0.363878 -19.9828 2.90548 -6.73239 1.43495 -4.60863 15.8271 -3.50069 5.7155 -0.248262 3.45878 45.1618 11.5258 15.2516 7.14087 9.08746 15.8244 2.03589 5.20506 0.668933 1.51031 0.680324 1.68536 61.965 1.35435 20.7331 0.381367 4.88573 0.420134 6.95092 530.96 -48.397 178.393 -16.9617 -23.5061 -16.4112 60.2772 456.297 -65.668 160.712 -24.2952 -2.98518 -23.0648 59.2761 191.601 699.134 0.11194 0.140823 0.723896 -0.953236 -1.28633 0.42265 2.06662 -0.180439 0.688174 -0.147248 0.433288 6.27013 -0.193654 2.03234 -0.189766 1.17623 -25.5193 -1.98623 -8.66828 -1.17598 -4.95426 -36.4817 1.26803 -12.9712 1.42016 -8.1539 93.3706 -2.9953 29.9009 -1.57152 17.0018 28.2969 -1.5942 9.42933 -0.498703 -1.30245 -0.517485 3.14066 205.017 -4.15613 67.1074 -1.34639 -4.05665 -1.38447 21.5584 677.009 39.1002 228.715 15.6015 23.2692 14.2392 78.3137 -1050.08 20.693 -365.977 7.79571 23.1942 7.52363 -132.792 343.451 1494.78 0.116316 0.154641 0.689642 -0.911497 -1.28077 0.418895 2.07768 -0.175205 0.691905 -0.142988 0.435107 6.4801 -0.188248 2.10398 -0.184381 1.22057 -24.5661 -1.92756 -8.34592 -1.14111 -4.76593 -35.184 1.23661 -12.5162 1.38495 -7.87053 91.8886 -2.91046 29.441 -1.52661 16.752 28.1371 -1.54789 9.37638 -0.484186 -1.2647 -0.502426 3.12322 207.645 -4.04009 68.0185 -1.3088 -3.94149 -1.3458 21.8853 653.985 37.9542 220.954 15.1485 22.585 13.8238 75.6675 -1015.62 20.1894 -354.048 7.6042 22.6295 7.33907 -128.517 339.639 1485.4 0.0897565 0.117785 0.502528 -0.881734 -0.0512812 -0.00239096 1.66125 -0.129202 0.52001 -0.0574543 0.281873 5.26134 -0.105764 1.57573 -0.00334789 0.843725 -17.6856 -2.13944 -6.1006 -1.39441 -3.2042 -33.7454 2.95976 -11.7205 2.1841 -7.14259 4.20006 -0.945551 -0.0553137 -0.603458 -0.908708 22.7651 -1.13758 7.28481 -0.326368 -0.493942 -0.363258 2.22479 172.209 -2.26327 53.5727 -0.707859 -0.0403531 -0.747263 15.3172 468.918 40.6092 160.069 14.5016 26.3886 14.1714 55.8704 -971.32 53.4769 -333.19 17.8742 38.1813 17.911 -117.476 276.422 1221.72 0.0941745 0.130893 0.475415 -0.843139 -0.077177 0.00486259 1.67826 -0.12539 0.526624 -0.0556623 0.286789 5.46994 -0.102765 1.65019 -0.00306522 0.891345 -16.9656 -2.07693 -5.8548 -1.35379 -3.06765 -32.5452 2.88194 -11.3073 2.12778 -6.89142 5.07035 -0.916875 0.275143 -0.585119 -0.686061 22.7099 -1.10394 7.27488 -0.316623 -0.478429 -0.352479 2.22717 175.109 -2.19909 54.6452 -0.687754 -0.0351238 -0.726053 15.745 451.917 39.428 154.295 14.0807 25.623 13.76 53.8752 -939.448 52.0742 -322.303 17.4061 37.2025 17.4414 -113.668 274.018 1217.4 -0.0969613 -0.127114 -0.551779 0.927864 0.292886 -0.124644 -1.79401 0.131177 -0.568829 0.0456188 -0.316753 -5.6749 0.134813 -1.81576 -0.0823031 -1.01879 19.4232 2.09596 6.70677 1.29368 3.57544 35.5095 -1.6312 12.174 -1.42951 7.56436 -21.6666 1.68294 -6.28905 0.715359 -2.94194 -24.5818 1.1527 -7.93202 0.337569 0.384298 0.375216 -2.47338 -185.713 2.8886 -60.2793 0.899919 -1.8102 0.961333 -19.032 -515.031 -40.1055 -175.929 -14.9082 -24.77 -14.0672 -61.4065 1022.09 -27.7697 347.544 -10.4755 -23.4832 -9.93649 120.625 -298.465 -1318.51 -0.101605 -0.140971 -0.522497 0.887115 0.313868 -0.128874 -1.81123 0.127293 -0.57539 0.044136 -0.321493 -5.89388 0.131015 -1.8909 -0.0802604 -1.06598 18.6412 2.03438 6.43955 1.25565 3.42575 34.2441 -1.58981 11.7427 -1.39398 7.29823 -22.1209 1.63397 -6.46663 0.693852 -3.07169 -24.5118 1.11848 -7.91605 0.327466 0.371651 0.364057 -2.47286 -188.711 2.8072 -61.3247 0.874525 -1.76519 0.934231 -19.4105 -496.512 -38.9335 -169.636 -14.4747 -24.0458 -13.657 -59.2313 988.499 -27.0719 336.155 -10.2105 -22.9093 -9.6857 116.694 -295.774 -1313.34 -0.00151941 -0.00398128 0.0177656 0.0434358 -0.32966 0.147779 -0.0294443 -0.0499909 -0.00895222 -0.0558844 -0.00424632 -0.182298 -0.104621 -0.0514692 -0.136874 -0.0111329 -0.636557 1.17819 -0.284671 0.868456 -0.175538 1.66101 -1.24011 0.588498 -1.75725 0.291776 23.7611 0.2908 7.32726 0.267304 4.11246 -0.409382 -0.45448 -0.128681 -0.146673 -0.507839 -0.153136 -0.0375782 -6.01329 -2.25805 -1.80423 -0.734922 -2.95442 -0.758029 -0.468217 16.9788 -20.774 6.9483 -6.97863 -15.3241 -7.00102 3.16036 47.7972 -23.6629 16.6186 -8.116 -33.5812 -7.94782 6.00085 -5.00628 -29.5965 -0.00188157 -0.00483196 0.0180685 0.0413963 -0.319061 0.143324 -0.0323051 -0.0486437 -0.00993063 -0.0543727 -0.00487146 -0.198023 -0.101773 -0.0569684 -0.133151 -0.0149812 -0.633142 1.1458 -0.281566 0.844607 -0.173635 1.59927 -1.20644 0.56695 -1.7095 0.280508 23.0549 0.282696 7.10799 0.2599 3.98861 -0.431475 -0.442231 -0.136269 -0.14272 -0.494102 -0.149009 -0.0402606 -6.29582 -2.19658 -1.90396 -0.714915 -2.87405 -0.737393 -0.505151 16.7628 -20.2029 6.84131 -6.78672 -14.9033 -6.80854 3.10179 46.1775 -23.0206 16.0596 -7.89569 -32.6686 -7.73208 5.80171 -5.17165 -30.4947 -0.00394578 -0.0116725 0.0610795 0.128177 -1.08879 0.512624 -0.0771626 -0.013172 -0.0218803 -0.000162853 -0.0043648 -0.5349 -0.0467211 -0.153535 0.0402312 -0.0560465 -2.18524 0.258309 -0.729567 0.158355 -0.534751 4.90137 0.434344 1.56201 -0.476791 0.923633 78.4874 -0.139273 25.9477 0.103045 15.5157 -1.07581 -0.121303 -0.32387 -0.0413976 -0.00282832 -0.0379587 -0.0846103 -17.6486 -1.01004 -5.34968 -0.333313 0.864738 -0.327065 -1.42817 58.2578 -4.23638 19.4552 -1.3687 -2.59386 -1.54347 6.50744 141.04 8.83954 45.684 2.48011 -8.61226 2.84837 14.3236 -13.1735 -82.5768 -0.00503798 -0.0142058 0.0617544 0.122139 -1.05432 0.49738 -0.0859496 -0.0128626 -0.024918 -0.000197587 -0.00644852 -0.581836 -0.0454659 -0.169868 0.0391 -0.0668602 -2.16709 0.250539 -0.72352 0.153585 -0.52874 4.71882 0.421979 1.50307 -0.464354 0.888599 76.1737 -0.135976 25.1822 0.0999061 15.0577 -1.14534 -0.118448 -0.348029 -0.0404148 -0.00310682 -0.0370744 -0.0933238 -18.4947 -0.982904 -5.64652 -0.324356 0.840421 -0.318283 -1.53697 57.4031 -4.108 19.1699 -1.32695 -2.51512 -1.49703 6.41211 136.254 8.58847 44.1238 2.40902 -8.38827 2.7673 13.8276 -13.7117 -85.3946 0.00306196 0.00836941 -0.03984 -0.0914274 0.727067 -0.332392 0.0595012 0.0261162 0.0198817 0.00754563 0.00793015 0.38324 0.01648 0.127377 -0.0847551 0.061943 1.42652 -0.769569 0.465355 -0.585648 0.354126 -3.49625 0.555491 -1.17706 0.959014 -0.690744 -52.4083 -2.31241 -16.9789 -1.42794 -10.0073 0.827978 0.238411 0.27653 0.0808955 0.0695357 0.0785218 0.0930764 12.6417 0.356982 4.20676 0.108245 -1.82636 0.102672 1.40157 -38.0408 13.4119 -12.5105 4.50029 10.2373 4.54866 -4.08074 -100.608 10.3226 -33.7955 3.80282 18.0363 3.80532 -11.4552 10.1294 61.104 0.00382744 0.010159 -0.0404098 -0.0871355 0.703853 -0.322434 0.0655853 0.025439 0.0219112 0.00736746 0.0092725 0.416323 0.0160442 0.138423 -0.0824188 0.0689869 1.41695 -0.74806 0.462465 -0.56935 0.350535 -3.36631 0.540697 -1.1334 0.933251 -0.664939 -50.8565 -2.24896 -16.4749 -1.38874 -9.7098 0.875357 0.232227 0.292333 0.078792 0.06789 0.0764864 0.0983362 13.2362 0.347541 4.4053 0.105389 -1.77601 0.0999721 1.46789 -37.5228 13.0369 -12.3429 4.37437 9.95231 4.42148 -4.02758 -97.1992 10.0479 -32.6515 3.70148 17.5519 3.70385 -11.0681 10.4882 63.025 -0.237063 0.0754403 -1.15368 -0.952999 -0.810446 1.40353 -4.30302 0.0221678 -1.44945 -0.0267139 -0.907974 3.26214 0.0995396 0.981414 0.0181011 0.560945 40.8824 0.177417 13.9746 0.0562719 7.70574 -36.6205 -1.78083 -11.2565 -1.53035 -6.28023 58.5057 -0.549423 19.3069 -0.433419 11.8067 -58.5899 0.111448 -19.6741 0.109654 -0.312746 0.0355866 -6.64777 105.651 2.15901 32.9373 0.738563 0.40972 0.700032 9.47394 -1086.47 -9.44242 -368.594 -1.32287 -4.91864 -2.45118 -127.043 -1055.5 -37.9233 -333.949 -11.0474 -33.5353 -11.7115 -99.5187 -709.154 -1733.9 -0.230339 0.0739881 -1.1227 -0.926455 -0.789345 1.3655 -4.18329 0.0215736 -1.40913 -0.0259766 -0.88273 3.1862 0.0968277 0.958998 0.0176143 0.548262 39.7756 0.172729 13.5963 0.0548319 7.4973 -35.6109 -1.73213 -10.9459 -1.48847 -6.10677 56.9459 -0.534325 18.7923 -0.421522 11.4919 -56.9702 0.108504 -19.1303 0.106693 -0.304137 0.0346478 -6.46403 103.05 2.10019 32.1327 0.718439 0.398693 0.680961 9.24685 -1056.98 -9.18749 -358.588 -1.28771 -4.78612 -2.38522 -123.594 -1026.5 -36.8864 -324.77 -10.7453 -32.6179 -11.3912 -96.7808 -689.613 -1685.51 -0.300339 0.103654 -1.50326 -1.32481 -0.378807 1.54415 -5.4479 -0.129611 -1.75208 -0.12122 -1.0513 4.5021 -0.00363701 1.58402 0.0391499 1.09934 53.2842 -1.18747 18.0679 -0.781967 9.86271 -50.8922 0.362877 -15.9632 -0.402245 -9.18923 27.4186 -0.320833 9.30617 -0.105576 5.63457 -74.1621 -1.29024 -24.1495 -0.376407 -1.18932 -0.40807 -7.66454 146.024 -0.0628497 50.4819 -0.0298669 0.871284 -0.0190839 18.0458 -1416.18 12.8254 -477.863 7.50778 8.74088 5.55184 -163.101 -1466.7 1.82903 -470.189 1.10123 -13.4646 1.01682 -144.523 -897.534 -2162.86 -0.291025 0.103484 -1.46443 -1.28629 -0.372916 1.50319 -5.2891 -0.126028 -1.70088 -0.117876 -1.02056 4.43661 -0.00351944 1.55992 0.0381128 1.08085 51.869 -1.1544 17.5878 -0.760211 9.60159 -49.458 0.353454 -15.5124 -0.390735 -8.92932 26.8308 -0.311611 9.1058 -0.10239 5.51304 -72.0464 -1.25461 -23.4598 -0.365999 -1.15654 -0.396794 -7.44512 143.277 -0.0607392 49.5171 -0.0289233 0.848182 -0.0184296 17.6911 -1378.22 12.4635 -465.053 7.29881 8.49496 5.39632 -158.727 -1425.81 1.78832 -457.067 1.07437 -13.0869 0.992199 -140.481 -872.207 -2099.12 -0.268701 0.0865548 -1.31886 -1.11873 -0.637661 1.46446 -4.87632 -0.211746 -1.5759 -0.147474 -0.97786 3.74819 -0.0552471 1.26119 -0.0240378 0.694874 46.7395 -2.54985 16.1445 -1.51618 8.799 -42.9849 0.706701 -13.058 -0.760438 -7.50974 46.0544 -1.75762 15.9293 -1.12479 9.73912 -66.3916 -2.024 -21.6886 -0.638038 -1.41837 -0.648724 -6.93955 121.451 -1.17908 40.746 -0.407015 -0.496611 -0.376459 13.7345 -1242.16 37.9716 -424.385 14.9496 22.3773 13.531 -148.245 -1238.9 9.23431 -388.998 4.45497 -19.4576 4.24078 -113.734 -803.555 -1960.21 -0.260867 0.0853866 -1.28385 -1.08714 -0.622257 1.42502 -4.7387 -0.205947 -1.53137 -0.143434 -0.950256 3.67167 -0.0537313 1.23537 -0.0233679 0.681079 45.4815 -2.47997 15.7098 -1.47462 8.5625 -41.7916 0.687633 -12.6948 -0.739448 -7.30071 44.8697 -1.70945 15.5187 -1.09397 9.48784 -64.5386 -1.96858 -21.083 -0.620566 -1.37952 -0.63096 -6.74558 118.693 -1.14673 39.8195 -0.395851 -0.482759 -0.366126 13.4216 -1208.57 36.9301 -412.907 14.5399 21.7633 13.16 -144.235 -1204.7 8.98647 -378.252 4.33484 -18.9221 4.12646 -110.587 -781.253 -1904.6 -0.000243899 -0.000573374 0.000380309 0.00525785 -0.0206439 0.00895504 -0.00462519 0.0747362 -0.00498559 0.0775538 -0.0083434 -0.0258552 0.147773 -0.0148532 0.179129 -0.0274694 -0.0142251 -1.41016 0.034306 -1.0308 0.04267 0.201188 1.38198 0.0989129 1.64922 0.0441007 1.48669 -0.0426048 0.383741 -0.0144384 0.283509 -0.063876 0.678368 -0.0525637 0.2176 0.703968 0.226312 -0.0382836 -0.848803 3.18836 -0.417517 1.04005 3.86486 1.07035 -0.231076 0.384667 24.9851 -0.563454 8.57187 18.2634 8.51799 -0.648974 5.7906 26.5765 2.54429 9.41566 31.7142 9.03757 1.25493 -0.778578 -4.37574 -0.000280025 -0.00065941 0.000453421 0.00502382 -0.0199105 0.0086659 -0.00488736 0.0726951 -0.00497915 0.0754362 -0.00819428 -0.0273436 0.14374 -0.0151797 0.17424 -0.0271599 -0.0153161 -1.37171 0.0328757 -1.00269 0.0411998 0.193958 1.34425 0.095632 1.6042 0.0425468 1.43999 -0.0414602 0.371221 -0.0140561 0.27454 -0.0656588 0.659841 -0.0523059 0.211657 0.684746 0.220132 -0.0376319 -0.87298 3.10134 -0.421913 1.01167 3.75937 1.04114 -0.23004 0.400376 24.3038 -0.539324 8.33813 17.7653 8.28572 -0.628334 5.59916 25.8509 2.46368 9.15862 30.8485 8.79085 1.21694 -0.78934 -4.43715 -0.036498 -0.0605946 -0.0881727 0.693641 0.0147351 -0.626507 -0.684813 -0.0140568 -0.223952 -0.00762252 -0.126891 -2.73994 -0.0679357 -0.889548 -0.00447081 -0.504365 3.03986 0.321392 1.00583 0.19364 0.274666 26.5589 -0.666336 8.52749 -0.758787 5.1856 -1.41319 -0.303998 -0.763189 -0.838644 -0.592834 -9.42578 -0.142367 -3.10386 -0.0407784 -0.0807404 -0.0492638 -1.00731 -90.0277 -1.47571 -29.5024 -0.481358 -0.113257 -0.497273 -9.48726 -80.0359 -6.14922 -26.5673 -2.03571 -3.71408 -1.97881 -8.81022 764.585 -10.1287 248.878 -3.70756 -11.5978 -3.04425 79.0068 -114.7 -554.933 -0.0403136 -0.070377 -0.0763769 0.664529 0.0334575 -0.614448 -0.709807 -0.0138742 -0.232417 -0.00757163 -0.132262 -2.91193 -0.0661609 -0.947572 -0.00448287 -0.540099 2.79056 0.309729 0.922804 0.186555 0.232761 25.6385 -0.650214 8.22936 -0.740379 5.00468 -2.06471 -0.297718 -0.972843 -0.817072 -0.715283 -9.56511 -0.140306 -3.15148 -0.0402544 -0.0799635 -0.048527 -1.02402 -92.8952 -1.43714 -30.4731 -0.468776 -0.113059 -0.484279 -9.82096 -74.9048 -5.93017 -24.8576 -1.9625 -3.58082 -1.90746 -8.24004 739.961 -9.89189 240.83 -3.62013 -11.3255 -2.97461 76.4291 -115.17 -560.126 -0.0237362 -0.0404795 -0.0604731 0.427768 0.138639 -0.420251 -0.445055 0.0501707 -0.147346 0.0333659 -0.0864148 -1.82644 0.0147915 -0.631701 -0.0714956 -0.372258 2.08905 -0.815359 0.680118 -0.743006 0.235532 16.3769 -0.934412 5.04921 -0.162897 3.05487 -10.2278 -6.57562 -2.98239 -3.93232 -1.7201 -6.12439 0.445874 -2.03308 0.154231 0.295406 0.152706 -0.671669 -59.9716 0.31258 -20.4883 0.0835861 -1.55381 0.0910036 -7.15578 -55.04 14.1316 -18.0734 4.80354 12.9681 4.69857 -5.83343 471.444 -16.306 149.441 -5.82887 -1.29101 -5.40683 44.7399 -74.5182 -364.28 -0.0261509 -0.0466535 -0.0528467 0.409614 0.147028 -0.411989 -0.460711 0.0486739 -0.152602 0.0323555 -0.089679 -1.93365 0.0143377 -0.666843 -0.06963 -0.393603 1.92617 -0.794952 0.626183 -0.723878 0.207204 15.8055 -0.910226 4.86978 -0.159913 2.94642 -10.3879 -6.39747 -3.0477 -3.82586 -1.7614 -6.20966 0.432547 -2.06182 0.149648 0.286437 0.148152 -0.681473 -61.7237 0.302968 -21.0594 0.0809532 -1.51325 0.0881547 -7.33768 -51.6624 13.7786 -16.9535 4.6837 12.6346 4.58141 -5.46436 456.186 -15.8863 144.563 -5.67856 -1.28387 -5.26784 43.2506 -74.776 -367.283 0.152411 0.131384 1.04537 -0.377085 -0.83385 -0.377589 2.79222 -0.133589 0.958527 -0.128507 0.641948 5.81089 -0.0473995 2.01296 -0.0990867 1.33823 -36.9451 -2.45393 -12.2891 -1.58683 -6.70332 -14.3802 -0.109357 -4.54931 0.216151 -2.59665 60.5712 -3.72514 20.3521 -2.02747 12.602 38.1359 -1.15394 12.9688 -0.398128 -1.12061 -0.380145 4.48919 189.593 -1.0022 64.8499 -0.34738 -2.10308 -0.318905 22.7046 980.952 49.1519 326.784 17.7438 31.6473 16.7041 108.729 -413.419 -3.54424 -133.262 -1.54032 2.54498 -1.40058 -41.4336 462.293 1790.46 0.153685 0.140711 1.00624 -0.355295 -0.832692 -0.361599 2.76535 -0.129717 0.94883 -0.124823 0.634406 5.93094 -0.0460171 2.05096 -0.0962316 1.3576 -35.7491 -2.38371 -11.891 -1.5415 -6.48155 -13.7668 -0.104047 -4.35127 0.212846 -2.48128 59.6976 -3.62121 20.057 -1.97066 12.4147 37.5431 -1.12039 12.7643 -0.3866 -1.08843 -0.369087 4.4166 190.432 -0.972931 65.0853 -0.337277 -2.04243 -0.309555 22.7542 950.858 47.7529 316.756 17.2397 30.7478 16.2287 105.39 -397.892 -3.40284 -128.206 -1.48279 2.52537 -1.3472 -39.8266 453.743 1764.57 -0.132947 -0.117556 -0.878026 0.401221 0.263071 0.492086 -2.4379 0.173622 -0.786498 0.10786 -0.453211 -5.20886 0.106936 -1.56817 0.108758 -0.873986 31.0191 3.20166 10.3516 2.08734 5.50842 15.312 -1.28028 5.48366 -0.264574 3.28899 -19.3651 2.32552 -5.76425 1.43778 -3.2443 -33.3067 1.52478 -10.8689 0.455189 0.938973 0.496522 -3.4643 -170.052 2.2889 -53.0674 0.721413 2.31532 0.766136 -15.2891 -823.506 -61.4865 -274.93 -21.329 -39.9465 -20.8553 -91.8643 440.319 -23.0645 154.224 -8.18471 -3.36996 -7.96278 56.4903 -403.814 -1575.46 -0.134549 -0.126776 -0.843863 0.379205 0.276677 0.473185 -2.41885 0.168666 -0.780877 0.104746 -0.450444 -5.33489 0.103933 -1.61481 0.105645 -0.90393 29.9919 3.11116 10.0088 2.02843 5.32071 14.6815 -1.24759 5.2629 -0.259851 3.1564 -19.5867 2.25988 -5.85744 1.39712 -3.30643 -32.8289 1.4812 -10.7162 0.442129 0.911801 0.482313 -3.41781 -171.198 2.22459 -53.5492 0.701126 2.249 0.744606 -15.5159 -797.832 -59.7531 -266.358 -20.7278 -38.8218 -20.2674 -88.9993 424.217 -22.4782 148.649 -7.9763 -3.32596 -7.7601 54.4904 -396.707 -1554.57 -0.138188 -0.121894 -0.918239 0.401691 0.390638 0.458759 -2.53362 0.130758 -0.858095 0.0758443 -0.497878 -5.39928 0.0672169 -1.85442 -0.0153142 -1.00201 32.4418 2.6285 10.6873 1.72108 5.66964 15.3275 -0.95426 5.06189 -0.636573 3.22187 -28.5802 1.71155 -9.67316 1.05086 -5.72568 -34.6127 1.13364 -11.6648 0.357788 0.646761 0.388975 -3.97583 -176.249 1.43122 -59.9406 0.451448 -0.362892 0.494573 -20.7947 -861.294 -51.551 -285.081 -17.7632 -33.594 -17.3768 -93.5727 440.741 -16.7983 146.161 -5.31057 -10.5169 -5.55047 48.07 -419.637 -1635.98 -0.13977 -0.131289 -0.882738 0.379401 0.401254 0.440638 -2.51308 0.126966 -0.850894 0.0736 -0.494119 -5.52644 0.065295 -1.89537 -0.0150455 -1.02973 31.3716 2.55356 10.3338 1.67212 5.47666 14.6916 -0.930513 4.85097 -0.621758 3.0901 -28.568 1.66261 -9.6656 1.02073 -5.72365 -34.1094 1.10068 -11.4937 0.34737 0.627527 0.377686 -3.91652 -177.362 1.39027 -60.2804 0.438514 -0.356207 0.480439 -20.8865 -834.514 -50.0873 -276.206 -17.2588 -32.6418 -16.8833 -90.6525 424.531 -16.384 140.774 -5.18094 -10.279 -5.41395 46.289 -412.191 -1613.96 -4 0.301495 -0.0934674 1.50161 1.3183 0.348895 -1.5352 5.01346 0.129228 1.57567 0.241187 0.959415 -4.1573 0.0411114 -1.66666 0.0721863 -1.15088 -65.3205 1.73023 -22.694 1.87145 -13.1325 47.7089 4.35446 17.8508 1.64556 11.56 -24.3502 0.0194541 -7.24338 0.354904 -5.49434 62.7032 1.09039 20.1137 0.360185 2.07892 0.365971 6.18642 -135.474 0.877236 -51.209 0.303279 1.49282 0.271387 -21.1511 2127.95 -35.8979 730.086 -12.3198 -38.3282 -12.2269 257.172 1296.75 82.1485 469.036 30.8481 32.858 28.2647 180.999 697.589 2013.5 0.288116 -0.103917 1.47336 1.27095 0.360121 -1.50001 4.83291 0.125641 1.5181 0.234404 0.924437 -4.32248 0.0399421 -1.71408 0.0698454 -1.1753 -63.8047 1.68185 -22.1637 1.81892 -12.828 46.1937 4.2329 17.2913 1.59878 11.2001 -24.3953 0.0183193 -7.28391 0.343901 -5.48829 60.6209 1.06013 19.4412 0.350189 2.02048 0.355817 5.97641 -137.749 0.852281 -51.8026 0.294665 1.44413 0.263642 -21.2379 2075.46 -34.8934 712.024 -11.9749 -37.2512 -11.885 250.775 1257.38 79.8562 454.883 29.9877 31.9265 27.4763 175.593 675.402 1938.46 -0.223055 0.0633606 -1.07742 -0.876097 -0.846136 1.36446 -3.71162 -0.089124 -1.27146 -0.149316 -0.848119 2.81037 0.0235105 0.721024 -0.0172274 0.225792 46.8546 -1.84333 16.0027 -1.42456 9.12996 -31.7099 -2.59335 -12.3098 -0.571661 -8.49047 58.3989 -0.553183 18.8578 0.218697 11.5233 -46.4317 -0.752589 -15.7706 -0.256204 -1.29495 -0.257772 -5.45419 91.5007 0.50896 25.8771 0.167794 -0.331098 0.165699 5.53244 -1526.24 38.8197 -517.657 13.4244 29.2765 13.0904 -178.596 -861.931 -49.145 -319.832 -19.8304 -12.3728 -17.1787 -128.357 -516.623 -1510.46 -0.21375 0.0697263 -1.05591 -0.845086 -0.835784 1.33128 -3.58293 -0.0866517 -1.2276 -0.145116 -0.819424 2.90714 0.0228842 0.759295 -0.0165342 0.254545 45.7403 -1.79208 15.6208 -1.3847 8.9141 -30.7112 -2.52091 -11.9285 -0.555027 -8.23069 57.2346 -0.537554 18.4873 0.213423 11.2961 -44.9313 -0.731713 -15.2623 -0.249099 -1.25855 -0.250625 -5.27924 92.7206 0.495397 26.4127 0.163322 -0.317283 0.161291 5.7972 -1488.01 37.7401 -504.672 13.051 28.4567 12.7264 -174.103 -835.907 -47.773 -310.253 -19.2775 -12.0158 -16.6993 -124.559 -500.539 -1456.66 -0.279577 0.0813715 -1.37115 -1.16954 -0.541183 1.47572 -4.6507 -0.120676 -1.51173 -0.150172 -0.941996 3.61605 0.0420371 1.11831 0.112451 0.692508 59.6361 -2.42834 20.5267 -1.83465 11.6723 -42.3292 -2.63394 -15.4026 -0.251633 -10.0629 37.5148 -0.804696 12.3218 -0.420024 7.68873 -58.1733 -1.01817 -19.0788 -0.340518 -1.31426 -0.338469 -6.1596 117.803 0.908059 37.413 0.315144 2.46569 0.286592 11.19 -1942.66 51.1922 -662.341 17.7414 37.7287 17.2997 -230.788 -1150.57 -50.5907 -408.266 -19.6861 -7.24156 -17.3162 -153.05 -647.232 -1885.36 -0.267573 0.0901711 -1.34449 -1.12796 -0.543931 1.44109 -4.48659 -0.117328 -1.45807 -0.145918 -0.908796 3.75355 0.0409079 1.16663 0.109646 0.721024 58.2335 -2.3608 20.0415 -1.78327 11.3993 -40.9927 -2.56005 -14.9209 -0.243511 -9.75052 37.0877 -0.781996 12.1857 -0.407409 7.60001 -56.2697 -0.989928 -18.4527 -0.331073 -1.27708 -0.329083 -5.95633 119.65 0.883661 38.0817 0.306664 2.40406 0.278909 11.4495 -1894.34 49.7682 -645.832 17.2478 36.6713 16.8186 -225.013 -1115.77 -49.1728 -395.974 -19.135 -7.02041 -16.8311 -148.478 -626.883 -1816.83 -0.0117988 -0.00858281 -0.103216 -0.0820179 0.108828 0.111976 -0.19538 0.113295 -0.063776 -0.0476232 -0.0499384 -0.357757 -0.0933792 -0.10376 -0.305902 -0.103165 4.49116 2.48095 1.59813 0.055706 0.99895 -2.96668 -7.12035 -0.613403 -5.91432 -0.42853 -7.45391 -0.215108 -2.1007 -3.25729 -1.36756 -2.44018 0.945558 -0.802502 0.318084 -0.400172 0.303921 -0.261456 -11.4093 -2.00629 -3.47171 -0.717254 -6.57555 -0.815215 -0.940076 -146.322 -53.9552 -51.0222 -19.1053 -1.36616 -18.3328 -18.5376 -80.6221 -129.313 -20.1562 -45.0723 -107.433 -42.7791 -2.23502 -27.1285 -114.328 -0.0110819 -0.00733909 -0.101386 -0.0789058 0.104215 0.109441 -0.186723 0.110172 -0.0609261 -0.0462996 -0.0479027 -0.326259 -0.0908012 -0.0936795 -0.297438 -0.0959782 4.38938 2.41258 1.56144 0.0542407 0.97586 -2.86944 -6.92386 -0.591295 -5.7511 -0.413532 -7.19294 -0.20913 -2.02419 -3.16736 -1.3186 -2.34559 0.919495 -0.771259 0.309316 -0.38905 0.295544 -0.2512 -10.63 -1.9509 -3.22091 -0.697454 -6.39362 -0.792712 -0.862348 -142.766 -52.4683 -49.7753 -18.5788 -1.33002 -17.8276 -18.0801 -78.119 -125.744 -19.5062 -43.8285 -104.468 -41.5986 -2.14138 -26.1524 -109.667 0.0075072 0.00684809 0.0549806 -0.113554 0.0312539 -0.0171118 0.126153 0.0217392 0.0504134 0.111635 0.0244224 0.299389 0.0519276 0.13857 0.505852 0.0701591 -2.38108 -0.0684171 -0.821444 -0.165399 -0.473028 -4.11448 -0.797471 -1.27623 -0.232672 -0.637286 -2.13544 1.63541 -0.724176 1.42208 -0.5578 1.58332 0.181809 0.59785 0.0550472 0.933796 0.0592798 0.245621 9.70222 1.11584 4.06816 0.359668 10.87 0.406773 1.91455 77.4537 1.54472 26.4489 0.57074 3.67245 0.630086 9.22031 -111.879 -14.736 -35.6921 -6.25244 -4.47975 -5.9636 -10.8787 17.6456 79.4431 0.00748541 0.0071358 0.0529828 -0.11002 0.0296292 -0.0163782 0.12422 0.0211405 0.0495394 0.108561 0.0240605 0.301369 0.0504968 0.138164 0.491914 0.0702789 -2.30496 -0.0665059 -0.795294 -0.160804 -0.457871 -3.99371 -0.775424 -1.23858 -0.226204 -0.618206 -2.05033 1.59033 -0.695413 1.38291 -0.537094 1.55257 0.176801 0.585674 0.0535314 0.908083 0.0576471 0.240288 9.65454 1.08509 4.02935 0.349758 10.5705 0.395564 1.88626 75.0908 1.50159 25.6436 0.554813 3.57044 0.612534 8.94057 -108.662 -14.3286 -34.6632 -6.07965 -4.35528 -5.7988 -10.5635 17.2668 77.9659 0.0208836 0.0190862 0.155054 -0.319861 0.0851172 -0.0433771 0.350923 0.0226005 0.126815 0.0478474 0.0572033 0.834328 0.10957 0.350823 0.222298 0.163416 -6.71528 -0.053889 -2.22261 -0.0196733 -1.26371 -11.59 0.00555119 -3.82872 -0.201299 -2.01282 -5.81507 0.872245 -2.1487 0.833661 -1.56285 4.40432 0.189515 1.55098 0.0616737 0.40412 0.0617653 0.57274 27.0369 2.35475 10.5776 0.764355 4.78645 0.803121 4.58902 218.443 1.33854 72.5523 0.479193 0.660943 0.488237 24.0226 -315.151 -0.674803 -104.779 -0.749141 -4.38446 -0.317426 -34.8273 49.0846 221.09 0.0208206 0.0198795 0.149444 -0.309926 0.0806579 -0.0414561 0.345528 0.0219796 0.124747 0.0465412 0.0564886 0.839665 0.106551 0.350607 0.216203 0.164599 -6.50114 -0.0523355 -2.15164 -0.0190377 -1.22301 -11.2501 0.0055473 -3.71633 -0.195606 -1.95315 -5.5821 0.84825 -2.0651 0.810792 -1.50501 4.31862 0.184308 1.52014 0.0599791 0.393087 0.0600681 0.560935 26.9001 2.28988 10.4891 0.7433 4.6552 0.780998 4.53034 211.791 1.30016 70.3414 0.465462 0.640694 0.474289 23.2896 -306.094 -0.653487 -101.766 -0.727502 -4.26098 -0.307764 -33.8248 48.0295 216.969 -0.190668 -0.129365 -1.35016 -0.0048936 1.38832 0.592596 -3.17854 -0.0094862 -1.04454 0.00294254 -0.61643 -5.52071 -0.115579 -1.72846 0.0462984 -0.987954 58.64 0.666711 20.1655 0.316423 12.0263 -0.151187 1.14486 0.0888112 0.878108 0.289732 -95.3534 2.3041 -31.3642 2.51036 -18.644 -39.7874 -0.0864271 -13.1438 -0.0145736 -0.0167647 -0.0270308 -4.3029 -177.484 -2.49014 -56.7825 -0.842401 0.920817 -0.857467 -17.3279 -1909.32 -15.9493 -650.578 -5.63347 -8.91609 -4.75084 -225.816 -3.87393 20.7517 1.22911 7.485 15.915 6.5965 2.11279 -442.832 -1848.94 -0.184093 -0.12241 -1.31635 -0.00189941 1.34461 0.578113 -3.07989 -0.00921859 -1.01206 0.00289569 -0.597215 -5.2957 -0.112382 -1.65652 0.0451126 -0.946104 57.097 0.648496 19.6341 0.307935 11.7096 -0.0951707 1.11367 0.10382 0.854253 0.292435 -92.5373 2.24071 -30.4367 2.44144 -18.092 -38.5984 -0.0839935 -12.7506 -0.0141554 -0.0160159 -0.0262695 -4.17399 -171.027 -2.42126 -54.695 -0.819103 0.897377 -0.833751 -16.6758 -1858.27 -15.5131 -633.175 -5.47943 -8.67538 -4.62105 -219.769 -2.82695 20.1863 1.51179 7.28108 15.4826 6.4169 2.16216 -429.852 -1792.87 -0.14593 -0.115011 -0.913784 0.226409 0.0907585 0.619478 -2.44015 0.013512 -0.854109 -0.027455 -0.489537 -4.96188 -0.0562132 -1.84806 -0.051817 -1.04416 39.6405 1.16166 13.4217 0.561536 7.99264 8.19613 -0.978085 3.28758 -0.931539 2.62804 -6.29326 0.477374 -3.05364 0.228654 -1.63887 -30.5757 0.107266 -10.5368 0.0415676 -0.261075 0.0369811 -3.73885 -160.099 -1.21426 -57.5557 -0.414267 -1.18001 -0.440483 -21.9912 -1290.19 -26.2099 -435.059 -9.02558 -13.57 -8.501 -148.005 222.798 -17.1879 84.5912 -6.10065 -16.373 -5.61067 35.0686 -340.479 -1473.31 -0.142651 -0.113759 -0.886644 0.218544 0.0913274 0.60134 -2.37909 0.013136 -0.832633 -0.0267172 -0.477292 -4.86627 -0.0546681 -1.81085 -0.0504395 -1.02364 38.5052 1.12953 13.0374 0.545914 7.7637 7.94071 -0.951327 3.18702 -0.906054 2.5495 -6.2253 0.464121 -3.00483 0.222169 -1.61511 -29.7845 0.104279 -10.2636 0.040412 -0.254037 0.0359522 -3.64154 -156.569 -1.18089 -56.2639 -0.402879 -1.14857 -0.428373 -21.4834 -1253.69 -25.4849 -422.755 -8.77591 -13.1928 -8.26585 -143.821 216.12 -16.7178 82.0789 -5.93383 -15.9252 -5.45726 34.0405 -331.523 -1435.55 -0.126549 -0.0989796 -0.789851 0.223273 -0.173866 0.684669 -2.11633 0.016728 -0.741082 -0.076905 -0.457307 -4.27205 -0.00359797 -1.65302 -0.301744 -1.08615 34.2625 0.950691 11.3232 0.441387 6.60356 8.08318 -0.162516 2.40781 -0.646539 1.46859 11.9027 0.411787 3.27298 0.224892 2.03919 -26.5192 0.134856 -9.14153 0.0520452 -0.669757 0.0474423 -3.25184 -137.861 -0.0831273 -50.8898 -0.0262393 -6.53923 -0.0933165 -20.3235 -1115.13 -21.4957 -370.005 -7.31559 -10.7747 -6.92512 -121.991 219.733 -2.40658 68.2956 -0.871556 -11.2121 -0.299092 19.3915 -295.313 -1275.72 -0.123766 -0.0980691 -0.76623 0.215579 -0.166159 0.664787 -2.06387 0.0162634 -0.722615 -0.0748025 -0.445885 -4.19331 -0.00350369 -1.62047 -0.293471 -1.06404 33.2776 0.924379 10.9976 0.429085 6.41338 7.8324 -0.15824 2.33202 -0.628903 1.42234 11.4743 0.400347 3.14916 0.21852 1.96263 -25.8371 0.131109 -8.90587 0.0506011 -0.65144 0.0461254 -3.16766 -134.898 -0.0809411 -49.7665 -0.0255505 -6.35994 -0.0907793 -19.8566 -1083.51 -20.9009 -359.511 -7.11313 -10.4748 -6.73347 -118.53 213.168 -2.34393 66.242 -0.848867 -10.9065 -0.292094 18.7989 -287.58 -1243.26 -0.239029 0.590953 -0.332484 -4.52964 -5.26743 3.62708 -3.93501 -0.240168 -1.20556 -0.436589 -0.783543 25.7631 0.166437 8.87322 -0.152529 5.48454 14.8142 -6.32172 3.68704 -4.74112 0.668057 -164.006 -3.7821 -56.4544 0.0276836 -36.5981 363.102 -3.28226 119.565 -0.434556 73.0823 -49.0486 -2.0142 -15.4713 -0.689009 -3.69599 -0.655708 -4.56896 834.132 3.61071 284.282 1.23995 -2.92514 1.38298 98.9704 -486.405 136.811 -135.169 49.1172 102.361 44.8602 -27.3557 -4458.5 -79.5467 -1523.58 -28.2246 -9.88067 -27.2031 -532.461 -544.749 6.74852 -0.21904 0.609119 -0.358134 -4.37562 -5.17732 3.54597 -3.71463 -0.233483 -1.13497 -0.424199 -0.739399 25.7929 0.161941 8.87555 -0.147396 5.48188 15.1613 -6.14562 3.83808 -4.60793 0.802277 -158.955 -3.6739 -54.7198 0.0306098 -35.4799 354.984 -3.19016 116.904 -0.419355 71.4516 -46.7618 -1.95814 -14.7328 -0.669841 -3.59114 -0.637463 -4.33873 827.029 3.51315 281.748 1.20641 -2.82457 1.34553 98.0137 -489.389 132.999 -136.926 47.7491 99.4852 43.6104 -28.4415 -4325.97 -77.2823 -1478.34 -27.4207 -9.54126 -26.4291 -516.681 -521.926 58.1765 0.126416 -0.182384 0.244403 1.89548 3.60738 -2.22352 2.09278 0.119004 0.726544 0.190918 0.590397 -7.95671 0.176808 -2.36145 0.0776513 -1.03198 -10.7319 0.0143551 -4.08293 -0.759486 -2.19114 68.6556 2.42528 27.0857 -0.564844 18.6764 -248.321 -0.177702 -78.2108 -1.99991 -45.9669 26.1351 0.998388 8.95758 0.300519 1.62117 0.346134 3.1476 -257.673 3.7869 -79.6773 1.24751 1.55943 1.36774 -22.3663 350.7 -0.0376674 128.004 -0.108162 16.8614 -0.602849 50.1945 1866.63 48.57 700.488 21.8351 -5.89445 18.3918 284.819 290.541 402.412 0.118598 -0.188498 0.248921 1.8338 3.52572 -2.16832 1.99889 0.115702 0.694433 0.185539 0.566827 -7.97665 0.171901 -2.37621 0.0752102 -1.05157 -10.6803 0.0133912 -4.05204 -0.739326 -2.18007 66.5916 2.35714 26.2813 -0.550459 18.1262 -242.085 -0.173313 -76.2594 -1.94579 -44.8236 25.1123 0.970689 8.60972 0.292178 1.57551 0.336536 3.02709 -255.709 3.68181 -79.1957 1.21289 1.50999 1.3298 -22.3227 346.331 -0.0243002 126.248 -0.100826 16.4135 -0.582146 49.4053 1812.06 47.2077 680.128 21.2246 -5.75352 17.8769 276.61 280.007 374.625 0.0969001 0.0589999 0.587862 1.14234 1.91399 -1.96568 1.6087 0.177404 0.490717 0.096706 0.271732 2.47171 0.233348 0.805578 0.161464 0.520721 -25.5798 0.585441 -9.18199 -0.205608 -5.64545 41.3838 -0.858541 13.3988 0.575913 8.17396 -131.75 -0.52394 -43.7135 -1.38765 -26.606 20.1089 1.48495 6.32611 0.496755 0.828317 0.492048 1.87437 78.9635 5.01569 25.9372 1.63053 3.50068 1.65614 8.3913 833.397 -12.0583 292.332 -3.84215 5.35762 -4.63742 107.017 1125.22 -12.7997 369.169 -5.20158 13.0644 -5.06333 120.752 223.655 910.201 0.09198 0.0515905 0.577491 1.10596 1.87046 -1.91464 1.54556 0.172502 0.470919 0.0939804 0.260457 2.27934 0.226897 0.741912 0.156856 0.481429 -25.0011 0.569 -8.97116 -0.200345 -5.51536 40.154 -0.835517 12.9995 0.55941 7.93028 -128.435 -0.509756 -42.6146 -1.34992 -25.9368 19.3976 1.44391 6.09933 0.483027 0.804984 0.478451 1.80519 74.1178 4.87702 24.3316 1.58545 3.40079 1.61035 7.86244 813.164 -11.7193 285.19 -3.73392 5.21871 -4.50741 104.374 1092.59 -12.4586 358.447 -5.06241 12.6929 -4.92766 117.238 216.179 876.439 0.184915 0.0225961 0.999208 0.478976 0.586889 -1.15238 3.08157 -0.0185461 1.00874 0.093437 0.592058 0.927912 0.0189228 0.0478255 0.292161 -0.0715768 -43.4133 0.19512 -14.0357 0.8783 -7.98249 17.3402 1.37706 4.41946 1.69315 2.56163 -40.4588 0.969702 -13.3024 0.495603 -8.54833 38.5692 -0.147862 12.7085 -0.045372 0.820248 -0.0577428 4.13568 29.4378 0.407674 4.1995 0.147455 6.28763 0.125764 -2.41009 1413.71 -3.13817 462.313 -1.04971 -17.5433 -0.957706 148.283 471.372 26.1296 132.984 7.24806 31.7998 8.0392 28.3405 429.248 1483.57 0.178287 0.0180398 0.975625 0.462446 0.576997 -1.12276 2.98382 -0.0180415 0.976662 0.0908203 0.573158 0.817836 0.0183902 0.0183133 0.283998 -0.0865606 -42.3023 0.189538 -13.6775 0.8538 -7.77976 16.8017 1.33863 4.2773 1.64603 2.47856 -39.5594 0.942778 -13.0081 0.481568 -8.35649 37.3989 -0.143842 12.3224 -0.0441396 0.797294 -0.0561687 4.00973 26.8112 0.396201 3.47808 0.143313 6.11195 0.122217 -2.54594 1376.59 -3.04727 450.189 -1.01922 -17.0534 -0.929855 144.404 457.28 25.4009 128.949 7.04525 30.9152 7.81479 27.4339 416.519 1436.76 0.293404 -0.00830558 1.78584 1.27962 -0.730803 -1.56407 4.87482 0.0352312 1.71567 0.0104626 1.03255 -0.522005 -0.000201641 0.0422654 -0.169822 -0.0278188 -77.6813 1.46896 -25.0904 1.84694 -14.3467 46.2896 -0.302247 14.1009 0.197006 8.1953 49.8203 -1.75885 14.9224 -0.371598 7.81007 60.9521 0.30521 21.0846 0.110038 0.150541 0.0893506 7.53818 -18.5935 -0.00526666 -1.55509 -0.0105219 -3.65707 -0.0182364 2.58636 2530.59 -29.9154 827.036 -10.78 -37.3637 -9.86133 264.767 1258 -2.38868 396.654 -3.75974 6.5001 -1.29572 117.346 678.011 2201.36 0.279416 -0.0232451 1.75192 1.23153 -0.686373 -1.52926 4.69115 0.0342327 1.65191 0.0100204 0.994153 -0.833436 -0.000237372 -0.0676312 -0.165546 -0.0924517 -75.8715 1.42768 -24.5096 1.79493 -14.0182 44.7808 -0.295626 13.6338 0.189948 7.92139 47.6118 -1.71103 14.231 -0.362765 7.42528 58.86 0.296568 20.3658 0.106931 0.145107 0.0868156 7.28441 -25.0796 -0.00600837 -3.84778 -0.0105223 -3.56497 -0.018037 1.73475 2468.01 -29.0736 806.641 -10.4768 -36.31 -9.58382 258.275 1219.1 -2.3539 384.297 -3.6673 6.29138 -1.27041 113.628 655.88 2117.93 -0.174745 -0.0206449 -0.944744 -0.446254 -0.629482 1.13551 -2.91207 0.013634 -0.982438 -0.0125149 -0.66769 -0.846318 0.0938388 -0.365938 0.144055 -0.514049 41.0471 -0.611257 13.1706 -1.03074 7.36901 -16.1551 0.159064 -4.96757 -0.362619 -3.18283 43.3814 -0.632144 14.3749 -0.485163 8.61784 -36.4476 0.107231 -12.2531 0.0284808 -0.142354 0.0484601 -4.15913 -26.8328 2.0146 -10.7482 0.665587 3.08354 0.677499 -4.84503 -1336.66 12.2289 -434.942 4.48588 20.9343 3.99624 -137.866 -439.152 1.80441 -139.31 1.23575 -7.598 0.628939 -41.8509 -405.635 -1399.82 -0.168477 -0.0163472 -0.922456 -0.4308 -0.618088 1.10624 -2.81966 0.0132645 -0.951304 -0.012132 -0.646838 -0.742892 0.091261 -0.329121 0.140183 -0.483797 39.9968 -0.594209 12.8347 -1.00205 7.18229 -15.6525 0.155099 -4.81135 -0.35222 -3.08328 42.3901 -0.614539 14.0472 -0.471435 8.4218 -35.3414 0.104329 -11.8814 0.0277132 -0.138113 0.047141 -4.03315 -24.3725 1.95925 -9.87775 0.647302 3.00065 0.658889 -4.51962 -1301.57 11.8875 -423.54 4.36071 20.3512 3.88466 -134.263 -426.006 1.76229 -135.12 1.20443 -7.38122 0.614156 -40.5782 -393.605 -1355.63 -0.00410868 -0.00726889 -0.0074134 0.0697376 0.0080418 -0.0702869 -0.0701492 0.023865 -0.0297479 0.0187176 -0.024264 -0.322436 -0.0297067 -0.141625 -0.051578 -0.101748 0.311401 -0.705924 0.143139 -1.07375 0.137069 2.52189 -0.994495 0.241039 -0.977631 -0.0131846 -0.578898 0.194701 0.159117 -1.05112 0.0934197 -0.885016 0.199107 -0.348293 0.0679018 0.155356 0.0627658 -0.152068 -10.4982 -0.638563 -4.2342 -0.228465 -1.11238 -0.259812 -1.90919 -10.0245 15.3124 -4.19887 5.36382 23.292 5.08129 -1.9789 68.5292 -17.865 12.0479 -6.54525 -17.5681 -5.8394 -3.08631 -9.88872 -55.556 -0.00435799 -0.00800126 -0.00626648 0.0670268 0.00931287 -0.0688607 -0.0712423 0.0232051 -0.0299382 0.0181919 -0.0242048 -0.333581 -0.0288899 -0.144406 -0.0501806 -0.102964 0.28236 -0.686503 0.132351 -1.0442 0.129157 2.43806 -0.967173 0.229583 -0.950769 -0.0157662 -0.61425 0.189289 0.137522 -1.02222 0.0804257 -0.88589 0.193602 -0.347127 0.0660247 0.150992 0.0610305 -0.150695 -10.6391 -0.621006 -4.26105 -0.222182 -1.08224 -0.252665 -1.90453 -9.30418 14.8911 -3.93462 5.21626 22.6511 4.9415 -1.87451 66.3803 -17.3742 11.6285 -6.36543 -17.0854 -5.679 -3.03084 -9.8271 -55.4209 -0.0277859 -0.049773 -0.0358528 0.447616 -0.0317547 -0.451544 -0.475027 -0.016177 -0.169008 -0.056344 -0.099523 -2.21114 -0.0457605 -0.803267 -0.291788 -0.479106 1.48178 0.179701 0.495343 0.206612 0.224944 16.1815 0.319733 5.27149 0.304131 3.35069 1.99657 -3.33647 1.25404 -2.63005 0.86361 -5.9956 -0.136182 -2.08856 -0.041263 -0.476798 -0.0443433 -0.755892 -72.0268 -0.986061 -25.4405 -0.317637 -6.29841 -0.355232 -9.4419 -47.4295 -3.93538 -15.8576 -1.37102 -4.53304 -1.53849 -5.27719 439.663 6.87794 144.832 2.97907 6.53764 2.4012 47.3927 -67.006 -378.423 -0.0296202 -0.0550905 -0.0281048 0.429624 -0.0201726 -0.442764 -0.483641 -0.0157426 -0.171596 -0.0548579 -0.101153 -2.29387 -0.0445167 -0.82907 -0.283921 -0.494737 1.29423 0.174404 0.432622 0.200442 0.189109 15.6328 0.310159 5.09162 0.295027 3.23716 1.57348 -3.24476 1.09605 -2.55814 0.765081 -6.01156 -0.132525 -2.09148 -0.0401571 -0.464214 -0.0431516 -0.755278 -73.1272 -0.959258 -25.769 -0.309005 -6.12857 -0.345569 -9.52565 -42.9381 -3.81944 -14.3556 -1.3306 -4.39778 -1.49361 -4.77442 425.68 6.67454 140.212 2.89195 6.34435 2.33037 45.873 -66.672 -378.005 0.0068127 0.0174532 -0.0231603 -0.107589 0.561186 -0.252673 0.117993 0.0124955 0.0385393 0.0278662 0.023689 0.777742 0.0778351 0.276503 0.1589 0.183118 1.03377 -0.0808209 0.49578 -0.0832704 0.395478 -3.88195 -0.0568093 -1.30643 0.249175 -0.910395 -38.5104 0.305908 -12.4364 0.244471 -7.54257 1.49546 0.104614 0.492122 0.0341308 0.234272 0.0332966 0.160502 25.3594 1.67302 8.82702 0.544026 3.42405 0.558316 3.20359 -33.9617 1.72718 -14.6146 0.53955 1.77004 0.685078 -7.0176 -105.408 -1.28876 -35.4803 -0.286563 4.27344 -0.441156 -11.9232 16.7474 110.615 0.00762212 0.0195374 -0.0251136 -0.102456 0.541603 -0.244296 0.123066 0.0121554 0.0402562 0.0271236 0.0247132 0.811403 0.0756954 0.287268 0.154586 0.18913 1.06151 -0.0784612 0.500921 -0.0807928 0.395935 -3.73561 -0.0549525 -1.25718 0.242577 -0.877187 -37.3072 0.297589 -12.0461 0.237968 -7.3059 1.52375 0.101766 0.50176 0.0332018 0.228028 0.0323903 0.163835 25.8438 1.62703 8.97861 0.529071 3.3311 0.542969 3.24722 -34.2459 1.6767 -14.6198 0.523668 1.71729 0.665245 -6.96106 -101.788 -1.24796 -34.262 -0.276758 4.16056 -0.427226 -11.5128 16.8661 111.407 -0.133608 -0.149122 -0.875178 0.730678 1.08958 -0.0854616 -2.24056 0.0297591 -0.722106 0.0236456 -0.433549 -6.46818 -0.0370776 -1.93849 -0.08631 -1.12925 37.9231 0.750006 12.9005 0.575046 7.68061 26.455 -0.707364 9.10318 -0.560273 6.09194 -75.068 -1.60022 -25.3149 -0.274263 -14.9402 -28.1016 0.243366 -9.16504 0.079461 0.168129 0.082393 -2.91628 -209.072 -0.805327 -65.0434 -0.277485 -1.94172 -0.246566 -18.5136 -1233.83 -17.2318 -417.365 -6.53573 -13.8018 -5.736 -143.324 719.171 -11.0581 245.701 -4.23539 -8.48482 -3.80924 85.8729 -313.078 -1489.08 -0.132129 -0.150683 -0.845309 0.705737 1.06861 -0.0862206 -2.19718 0.0289283 -0.708339 0.022936 -0.425303 -6.41168 -0.0360704 -1.9257 -0.0840821 -1.12257 36.7528 0.729033 12.5031 0.558787 7.44366 25.6386 -0.688497 8.82287 -0.545429 5.90602 -73.3099 -1.55635 -24.7214 -0.267229 -14.5915 -27.4804 0.236571 -8.96362 0.0772423 0.163012 0.0800942 -2.85301 -205.924 -0.783449 -64.1232 -0.269941 -1.89144 -0.23988 -18.2949 -1197.1 -16.7502 -404.952 -6.35327 -13.4124 -5.57573 -139.069 697.762 -10.7647 238.394 -4.12279 -8.26183 -3.70809 83.3242 -305.727 -1456.51 0.12972 0.146642 0.82902 -0.740619 -0.873167 0.0459669 2.17655 -0.0284515 0.747296 -0.0651474 0.478004 6.36774 0.0436055 2.23169 -0.171586 1.44426 -35.9135 -1.15038 -12.0245 -0.950568 -7.09817 -26.8112 1.49248 -9.06957 0.971137 -5.8571 60.2048 0.163318 19.875 -0.528968 12.1939 27.3038 -0.232592 9.28745 -0.0768226 -0.515486 -0.0778304 3.21469 205.901 0.945423 71.0032 0.32381 -3.59925 0.322018 25.2328 1168.34 25.8698 391.039 9.12828 21.8809 8.65998 131.442 -728.82 25.2712 -246.166 8.20814 15.9128 8.42921 -84.2884 304.216 1452.97 0.128565 0.14883 0.79986 -0.714933 -0.859059 0.0481214 2.13675 -0.0276558 0.733438 -0.0632876 0.468896 6.32599 0.0424199 2.21482 -0.166686 1.4313 -34.7864 -1.11833 -11.6472 -0.923912 -6.87481 -25.9764 1.45202 -8.78732 0.945021 -5.67589 58.8872 0.1591 19.4418 -0.513798 11.9272 26.7196 -0.226085 9.08769 -0.0746739 -0.500743 -0.0756548 3.14488 203.098 0.919713 70.0046 0.314999 -3.49638 0.313262 24.8575 1133.15 25.1494 379.262 8.8741 21.2679 8.41887 127.484 -706.99 24.587 -238.794 7.98639 15.486 8.20102 -81.7658 297.236 1422.23 -0.0943806 -0.107643 -0.571112 0.631941 -0.132579 0.339006 -1.58561 0.03866 -0.515606 -0.00600531 -0.271057 -4.68712 0.0259555 -1.58092 -0.0909279 -0.862499 24.7245 0.888313 8.0162 0.751726 4.52354 22.8735 -1.82273 8.53859 -0.942103 5.55522 8.95433 -0.326072 4.02152 -0.249303 2.60076 -19.8991 0.319178 -6.52823 0.101559 -0.070923 0.102988 -2.10825 -151.695 0.551069 -50.9825 0.179736 -2.01699 0.161485 -17.3061 -804.163 -19.9003 -263.463 -7.05282 -17.1751 -6.69292 -84.9446 621.75 -31.5231 224.527 -11.3361 -15.6357 -11.0606 86.3093 -221.76 -1062.77 -0.0940158 -0.110432 -0.549544 0.609652 -0.119708 0.326494 -1.56057 0.0375836 -0.507625 -0.005898 -0.267346 -4.68153 0.025224 -1.57859 -0.088575 -0.863537 23.9164 0.86352 7.7529 0.730588 4.37328 22.1546 -1.77311 8.27342 -0.916737 5.38383 8.39064 -0.317344 3.80441 -0.242965 2.46474 -19.5063 0.31029 -6.40027 0.09873 -0.0694539 0.10012 -2.06752 -150.168 0.535535 -50.463 0.174669 -1.96469 0.156916 -17.125 -779.245 -19.3451 -255.281 -6.85606 -16.6926 -6.50623 -82.2944 603.004 -30.6655 217.797 -11.0278 -15.2157 -10.7595 83.746 -216.947 -1042.08 -0.0387058 -0.0328987 -0.296038 0.536455 -0.187422 0.110076 -0.649395 -0.0314221 -0.18537 -0.0137148 -0.0831357 -1.43332 0.0268117 -0.309918 0.102461 -0.114519 12.8289 0.26238 4.43434 0.756638 2.65912 19.4411 1.43388 6.97385 0.928397 3.90493 12.8343 0.249945 4.74908 0.38649 3.34284 -8.14617 -0.263856 -2.45705 -0.0880152 -0.123016 -0.0820264 -0.647512 -46.3968 0.573947 -11.8658 0.208136 2.18138 0.247856 -1.52872 -417.397 -6.0173 -142.717 -2.18158 -16.8678 -1.95746 -49.9519 528.663 27.3017 185.767 9.72901 18.0667 9.2844 68.5438 -90.7629 -400.959 -0.0383511 -0.033825 -0.286021 0.520112 -0.179319 0.106033 -0.637437 -0.0305588 -0.182245 -0.0133551 -0.0820419 -1.43318 0.0260673 -0.314514 0.0995861 -0.119266 12.4348 0.25505 4.2986 0.735641 2.57767 18.8768 1.39412 6.77207 0.902597 3.79145 12.3794 0.242967 4.58428 0.37566 3.23017 -7.9712 -0.256606 -2.40587 -0.0855966 -0.119778 -0.0797728 -0.635199 -45.9633 0.558011 -11.8209 0.202361 2.12016 0.240984 -1.58088 -405.013 -5.84932 -138.49 -2.1207 -16.3998 -1.9028 -48.4763 513.574 26.545 180.473 9.45933 17.5648 9.02708 66.5952 -88.6747 -392.647 -0.0878689 -0.0610052 -0.747766 -0.564574 0.823032 0.767288 -1.45594 -0.0756014 -0.502171 0.0839714 -0.344583 -2.54505 -0.145669 -0.949155 0.241748 -0.713492 32.5334 -0.364853 10.7143 0.615076 6.48778 -20.421 2.83405 -7.98258 2.21127 -4.86637 -56.39 5.05165 -19.3803 4.4695 -11.7136 -18.1876 -0.63455 -6.20616 -0.188484 0.682335 -0.205282 -2.16505 -81.1889 -3.13239 -29.2382 -1.01363 5.15965 -1.08932 -11.2062 -1059.9 7.09533 -350.869 3.06571 -14.4872 2.515 -115.183 -554.958 50.0264 -206.929 20.5849 38.8059 17.2893 -83.8425 -202.22 -843.938 -0.0827405 -0.0523641 -0.734174 -0.543129 0.789197 0.749949 -1.3932 -0.0735041 -0.480782 0.081726 -0.33053 -2.32538 -0.141633 -0.873097 0.235267 -0.663812 31.7887 -0.354436 10.4698 0.598603 6.33967 -19.7513 2.75667 -7.72656 2.15103 -4.71019 -54.4521 4.91265 -18.7174 4.34688 -11.3128 -17.4974 -0.616947 -5.97205 -0.183252 0.664105 -0.199588 -2.0843 -75.739 -3.0456 -27.3604 -0.985542 5.02136 -1.05914 -10.5392 -1033.98 6.89195 -342.3 2.97844 -14.0983 2.44309 -112.378 -537.721 48.6609 -200.572 20.0224 37.7492 16.8172 -81.3091 -195.068 -810.242 0.0142454 0.0113013 0.109219 -0.197694 0.0828583 -0.0557506 0.238934 0.0245474 0.0665678 0.0670962 0.0438166 0.492385 0.113389 0.14345 0.307608 0.15336 -4.73354 -0.038891 -1.60318 -0.164865 -0.892449 -7.16475 0.106903 -2.39018 -0.0705903 -1.09338 -5.67898 0.720634 -2.37761 0.242232 -1.55686 2.99695 0.205514 0.890269 0.0665058 0.563372 0.0638112 0.225723 15.9387 2.43632 4.87074 0.796026 6.61424 0.796781 1.34002 154.015 0.963252 51.9453 0.290762 3.74296 0.396819 17.6846 -194.835 1.45901 -65.2003 0.415736 -1.73403 0.89172 -22.023 33.3897 145.054 0.0140978 0.0116206 0.10557 -0.191709 0.0795634 -0.0538666 0.234393 0.0238716 0.0654156 0.0652522 0.0430208 0.492359 0.110264 0.144017 0.299141 0.151851 -4.58915 -0.0377863 -1.55434 -0.160274 -0.865041 -6.95749 0.104026 -2.32101 -0.0685759 -1.06123 -5.48765 0.700788 -2.3004 0.23561 -1.50688 2.93139 0.199856 0.871424 0.0646747 0.547888 0.0620543 0.221406 15.7903 2.36916 4.83357 0.774084 6.43219 0.774819 1.33552 149.467 0.935989 50.4123 0.282496 3.63876 0.385645 17.1632 -189.287 1.42007 -63.3431 0.404738 -1.68498 0.867561 -21.3955 32.6116 141.999 0.240284 -0.0729146 1.09807 0.912242 0.876571 -1.29547 4.00066 -0.0252273 1.32849 0.09434 0.824911 -3.21206 0.00746576 -1.26357 0.0066965 -0.871214 -47.7417 0.487696 -15.211 1.24006 -8.48781 33.027 2.85071 11.671 1.88004 7.30918 -60.4689 0.807173 -20.7845 0.163528 -13.2595 50.0574 -0.201571 16.6514 -0.0734649 0.839689 -0.0657326 5.51783 -104.349 0.155887 -38.9395 0.0712112 0.0996107 0.0733669 -15.8086 1555.01 -9.37751 503.663 -3.55025 -25.2418 -2.82698 158.449 897.813 53.9004 312.289 19.0725 36.1818 18.2571 111.898 557.019 1616.43 0.230816 -0.0782128 1.07517 0.880913 0.864093 -1.26376 3.8666 -0.0245445 1.28393 0.0916642 0.797382 -3.28048 0.00723997 -1.28111 0.00631538 -0.878701 -46.5852 0.473874 -14.8451 1.20535 -8.28609 32.0043 2.77126 11.3114 1.82741 7.08452 -59.2033 0.784576 -20.3461 0.158336 -12.9755 48.4788 -0.19612 16.1261 -0.071474 0.815913 -0.0639539 5.34355 -104.844 0.151161 -38.991 0.0691072 0.092644 0.0711972 -15.7486 1515.61 -9.11081 490.936 -3.44948 -24.5344 -2.74634 154.47 871.023 52.3989 302.993 18.5411 35.1698 17.7485 108.579 540.003 1560.91 -0.19016 0.0606 -0.86936 -0.700819 -0.949742 1.17965 -3.16599 0.0209641 -1.08026 -0.119407 -0.716058 2.66721 0.0614183 0.788701 -0.162851 0.363816 37.7988 -0.832543 12.2667 -1.12815 6.84904 -25.3707 -1.62929 -9.19953 -1.30459 -5.69306 65.4589 -0.122547 22.1529 0.262802 13.566 -39.6133 0.167867 -13.4188 0.0518886 -1.03816 0.0587067 -4.60767 86.6239 1.323 26.7297 0.415916 -3.46139 0.456115 7.46797 -1231.17 17.1126 -403.624 6.28471 23.1608 5.49246 -130.057 -689.665 -31.2402 -244.134 -12.2001 -25.2622 -11.1837 -90.0519 -440.798 -1270.4 -0.182639 0.0647858 -0.851302 -0.676547 -0.932922 1.15034 -3.05967 0.0203963 -1.04412 -0.116055 -0.69248 2.71946 0.0597404 0.808934 -0.158202 0.379035 36.8848 -0.809283 11.9714 -1.09662 6.68609 -24.5813 -1.58369 -8.91563 -1.26798 -5.51756 63.9758 -0.118898 21.65 0.256101 13.2573 -38.3621 0.163324 -12.9958 0.0504857 -1.00903 0.0571149 -4.46289 86.9374 1.28686 26.8943 0.404558 -3.36255 0.443653 7.5633 -1200 16.6342 -393.425 6.1091 22.513 5.33884 -126.783 -669.019 -30.3666 -236.853 -11.8593 -24.5541 -10.8712 -87.3822 -427.316 -1226.59 0.364473 -0.158896 1.82924 1.87307 -0.112849 -1.74874 6.05487 0.0386395 2.03488 0.102201 1.30206 -7.0364 -0.00367761 -2.25653 -0.214071 -1.35291 -79.6108 2.08701 -25.6562 2.45755 -14.4794 67.7798 3.04032 23.0192 1.7341 13.8647 7.22037 -1.26767 1.18161 -0.683366 -0.383481 75.7036 0.336338 25.385 0.104904 0.931827 0.0996055 8.55057 -228.973 -0.0888596 -74.4432 -0.0454315 -4.69571 -0.0281655 -23.5266 2593.9 -43.2784 846.484 -15.6267 -50.5461 -13.9436 270.532 1842.24 59.6596 623.883 21.1157 35.7332 20.8276 213.132 842.085 2288.52 0.346921 -0.173807 1.79828 1.80513 -0.0788622 -1.7111 5.82526 0.0375397 1.95785 0.0991865 1.25353 -7.25676 -0.00362871 -2.33259 -0.208686 -1.39878 -77.8382 2.02846 -25.0901 2.38841 -14.1656 65.6152 2.95429 22.2849 1.68421 13.4214 5.95992 -1.2336 0.793161 -0.666319 -0.588354 73.0929 0.326777 24.5104 0.101918 0.904496 0.0967683 8.25641 -231.56 -0.087537 -75.3607 -0.0445482 -4.57734 -0.0277748 -23.8701 2531.54 -42.0634 826.209 -15.1882 -49.1225 -13.552 264.101 1786.08 57.9747 604.874 20.5191 34.7102 20.24 206.641 814.495 2196.51 0.00515404 0.00882896 0.0114338 -0.0930275 -0.0126122 0.0901477 0.0879931 0.0249868 0.0305919 0.0773216 0.0140892 0.392017 -0.0270881 0.130818 0.275722 0.0630766 -0.48329 -0.68629 -0.198161 -0.938551 -0.0783385 -3.36471 -1.13227 -1.18412 -1.06053 -0.652881 0.899671 0.0453767 0.127162 0.330431 -0.0685536 1.11012 0.208842 0.380747 0.0712261 0.646798 0.0683812 0.134869 12.7676 -0.581311 4.26063 -0.210812 5.92805 -0.226663 1.42766 15.5917 14.9057 6.00729 5.26891 20.3848 4.77256 2.53405 -91.4371 -20.7563 -31.7166 -7.24518 -19.4436 -6.86992 -11.4438 12.4039 68.8189 0.00546586 0.0097533 0.00993857 -0.089476 -0.0141333 0.0883029 0.0893569 0.0242997 0.0310135 0.075201 0.0144642 0.406291 -0.0263378 0.135582 0.268149 0.0663722 -0.444355 -0.667303 -0.184132 -0.912584 -0.0710055 -3.25403 -1.10091 -1.14545 -1.03116 -0.631189 0.939104 0.0441789 0.145197 0.321427 -0.0536212 1.11116 0.203099 0.380812 0.0692673 0.629059 0.0665008 0.134681 12.9543 -0.565211 4.32294 -0.204975 5.76524 -0.220389 1.44837 14.606 14.4933 5.65576 5.12314 19.8209 4.64051 2.40181 -88.5911 -20.1815 -30.7327 -7.04449 -18.9051 -6.67966 -11.091 12.3261 68.67 0.00397652 0.0106926 -0.0139015 -0.0548011 0.280853 -0.122294 0.0688524 0.0131117 0.0231438 0.0466487 0.0185163 0.475547 0.0404683 0.163914 0.224786 0.123361 0.619901 -0.176659 0.246037 -0.359103 0.148308 -1.9759 0.531682 -0.675914 0.133158 -0.472381 -19.2675 0.146072 -5.91814 0.124851 -3.44125 0.872575 0.109643 0.292611 0.0335718 0.39044 0.0364944 0.0987246 15.4962 0.869943 5.28333 0.282397 4.83509 0.307174 1.84221 -20.3589 3.8178 -7.64913 1.38783 7.77103 1.4004 -3.11927 -53.6396 9.50954 -18.2536 4.04766 2.29002 3.77356 -6.3827 9.77137 66.0527 0.00444451 0.0118838 -0.0150195 -0.0520353 0.27073 -0.118105 0.0717769 0.0127527 0.0241156 0.0453772 0.0189773 0.494353 0.0393563 0.170046 0.218626 0.126366 0.635387 -0.171711 0.250149 -0.349095 0.1508 -1.89866 0.517187 -0.649613 0.129645 -0.454661 -18.6543 0.142111 -5.72752 0.121546 -3.32975 0.888785 0.106642 0.297985 0.0326531 0.379798 0.0354949 0.100496 15.7545 0.846038 5.36644 0.274638 4.7026 0.298732 1.86785 -20.5045 3.71087 -7.67466 1.34897 7.55444 1.36124 -3.11259 -51.7478 9.25032 -17.6113 3.93713 2.22975 3.67051 -6.15944 9.83817 66.4566 -0.0286939 -0.0487049 -0.0527083 0.512966 -0.059398 -0.475627 -0.490239 -0.0182904 -0.171235 -0.0249116 -0.100754 -2.16558 -0.0919923 -0.782509 -0.131858 -0.465021 2.21306 0.0768141 0.583481 0.0255648 0.227394 18.5513 0.042117 6.20413 -0.155574 3.89938 3.89625 -1.73239 1.32142 -1.47581 0.696916 -6.18633 -0.153863 -2.12842 -0.0503021 -0.214539 -0.0504109 -0.754038 -70.562 -1.97908 -24.8324 -0.641678 -2.86245 -0.669666 -9.16734 -71.231 -1.72096 -20.423 -0.494503 -0.629481 -0.686679 -4.61709 504.118 2.00255 168.978 0.810398 -1.64803 0.530523 56.7873 -69.1305 -382.287 -0.0305145 -0.0540812 -0.0444658 0.493147 -0.0470065 -0.4662 -0.498529 -0.0177978 -0.173793 -0.0242926 -0.102369 -2.25019 -0.0894736 -0.809095 -0.128402 -0.481167 2.00469 0.0743531 0.518114 0.0243856 0.191361 17.9368 0.0401957 5.99839 -0.152003 3.77063 3.41915 -1.68492 1.16103 -1.43574 0.602655 -6.19782 -0.149719 -2.13051 -0.0489471 -0.209191 -0.049052 -0.753563 -71.7164 -1.92489 -25.1822 -0.62411 -2.78738 -0.651332 -9.26017 -66.0692 -1.66607 -18.7904 -0.47824 -0.601831 -0.665283 -4.13095 488.349 1.93355 163.689 0.783068 -1.61562 0.511273 55.0077 -68.7446 -381.807 -0.170049 -0.145445 -1.19564 0.311545 1.42606 0.264519 -2.84025 0.0527943 -0.973725 0.0634064 -0.55649 -6.25148 0.0295326 -2.02006 0.129492 -1.07101 51.8922 0.954441 17.2369 0.470073 10.2213 11.2964 0.699958 3.65986 0.448459 2.62984 -98.051 -0.493672 -33.4497 0.362834 -20.0123 -35.5756 0.434364 -12.0894 0.148716 0.49243 0.13794 -4.18324 -201.459 0.625858 -65.8085 0.187237 2.69749 0.171968 -21.0059 -1689.21 -22.0223 -562.386 -7.97622 -12.0135 -7.03084 -187.203 307.24 13.4488 100.846 4.80615 8.84816 4.75558 32.3572 -396.08 -1746.58 -0.165469 -0.141715 -1.16238 0.302716 1.38718 0.257069 -2.76283 0.0513377 -0.947175 0.0616548 -0.541326 -6.08511 0.0287174 -1.96637 0.125913 -1.04268 50.4549 0.928104 16.7594 0.457089 9.93817 10.9806 0.680622 3.55747 0.436061 2.55642 -95.3623 -0.48007 -32.5324 0.352801 -19.4635 -34.6021 0.42238 -11.7585 0.144614 0.478826 0.134135 -4.06872 -196.033 0.608581 -64.0368 0.182068 2.62294 0.16722 -20.441 -1642.49 -21.4147 -546.831 -7.75613 -11.6818 -6.83684 -182.025 298.689 13.0773 98.0382 4.6734 8.60359 4.62424 31.4559 -385.22 -1698.83 -0.0873348 -0.079901 -0.549867 0.337823 -0.373142 0.58457 -1.46285 0.0467472 -0.508028 0.0624561 -0.323837 -3.46155 0.0525566 -1.22732 0.229299 -0.867778 23.8368 0.818696 7.85078 0.388734 4.60163 12.231 -1.02852 4.89716 -0.347814 2.91752 25.5797 0.482318 7.28769 -0.0540611 4.11313 -18.3402 0.386996 -6.28675 0.123185 0.502388 0.12077 -2.21163 -111.844 1.12418 -38.8735 0.354504 4.87852 0.356669 -14.0343 -775.64 -18.3679 -256.777 -6.40886 -9.26769 -6.06519 -84.4692 332.493 -17.8327 126.079 -6.3413 -5.53272 -5.98308 52.3773 -204.286 -918.327 -0.0859596 -0.0803557 -0.532016 0.326262 -0.358597 0.566988 -1.43113 0.0454533 -0.496897 0.0607067 -0.316644 -3.42319 0.0510999 -1.21253 0.222904 -0.855307 23.1212 0.795982 7.61477 0.377826 4.46295 11.853 -1.00046 4.74839 -0.338507 2.82866 24.728 0.468894 7.03767 -0.0528182 3.97001 -17.9064 0.376284 -6.13742 0.119775 0.488307 0.117427 -2.15867 -109.986 1.09302 -38.2107 0.344676 4.74244 0.34678 -13.7839 -752.984 -17.8584 -249.272 -6.23107 -9.00802 -5.89695 -81.9977 322.586 -17.3463 122.353 -6.16838 -5.3853 -5.8199 50.8483 -199.254 -896.982 0.154362 0.144219 0.988248 -0.437318 -0.691461 -0.265992 2.58396 -0.0396841 0.913842 0.025867 0.552263 6.23645 0.00313786 2.33982 0.207937 1.43392 -42.8524 -1.40527 -13.7693 -0.774744 -7.9772 -15.831 0.58269 -4.75197 0.847021 -3.12161 47.6427 0.000613409 17.156 0.34411 10.7863 32.3894 -0.325465 11.2402 -0.112304 0.249728 -0.108069 4.04586 201.379 0.075946 72.7579 0.0251552 4.55091 0.0882531 28.0778 1394.52 31.5771 454.186 10.9675 18.3085 10.3227 144.483 -430.336 9.50781 -134.411 2.89079 14.3572 2.86451 -38.8097 360.74 1629.9 0.151557 0.143977 0.957219 -0.422104 -0.678369 -0.256605 2.52482 -0.038583 0.892686 0.0251914 0.539474 6.14468 0.00306149 2.30207 0.202303 1.41047 -41.5886 -1.36632 -13.3622 -0.753113 -7.74065 -15.3372 0.567042 -4.60166 0.824061 -3.02373 46.5342 0.000768019 16.7517 0.334968 10.5305 31.5973 -0.316434 10.964 -0.109189 0.243156 -0.105071 3.94557 197.548 0.0740699 71.3264 0.024533 4.42756 0.0858939 27.4956 1354.29 30.7021 441.066 10.6636 17.7978 10.0367 140.299 -417.431 9.25325 -130.355 2.81384 13.9685 2.78808 -37.6206 351.636 1590.54 0.00392886 0.00304025 0.0291037 -0.0452077 0.0197772 -0.0169918 0.06585 -0.030806 0.019141 -0.150913 0.0232787 0.132192 0.0340035 0.0265415 -0.492122 0.0477745 -1.2616 0.168236 -0.412496 0.566473 -0.197097 -1.63839 1.75522 -0.513643 0.722899 -0.336831 -1.35565 -0.0669984 -0.192445 -0.681434 0.0568816 0.825757 -0.257076 0.251929 -0.0879442 -1.25924 -0.0834917 0.067059 4.27627 0.730589 1.04957 0.263289 -10.5692 0.276462 0.0889516 41.0514 -3.61927 13.5246 -1.29394 -12.2496 -1.0728 4.38033 -44.5537 31.7182 -14.3125 11.0676 13.0046 10.5724 -4.31404 9.19886 39.7103 0.00387693 0.00310153 0.0281544 -0.0438384 0.0189995 -0.0164435 0.064505 -0.0299561 0.0187704 -0.146749 0.0227316 0.131664 0.0330661 0.0268499 -0.478546 0.0470827 -1.22362 0.163603 -0.400056 0.550861 -0.191018 -1.59099 1.70683 -0.498729 0.702977 -0.327084 -1.31028 -0.0651439 -0.18446 -0.662627 0.0569337 0.806917 -0.249984 0.246294 -0.0855181 -1.2245 -0.0811884 0.0656485 4.2253 0.710449 1.04297 0.25603 -10.2776 0.26884 0.0939642 39.8501 -3.51961 13.1285 -1.25831 -11.912 -1.04326 4.25178 -43.2847 30.8437 -13.9042 10.7625 12.6463 10.2809 -4.19045 8.97801 38.8325 0.00952987 0.00737959 0.0706988 -0.10981 0.0478114 -0.0409412 0.159719 0.0247897 0.0439508 0.0897481 0.0226325 0.32082 0.0570289 0.0837583 0.294954 0.0608764 -3.06474 -0.0323998 -1.09291 -0.348645 -0.682285 -3.97971 -0.796731 -1.40924 -0.517741 -0.776161 -3.27737 1.53586 -1.23544 0.794415 -0.825296 2.00284 0.207356 0.590372 0.0641136 0.751475 0.0693461 0.146036 10.3777 1.22544 2.96257 0.400411 6.34009 0.416203 0.660526 99.7246 0.780359 34.8266 0.270317 7.67319 0.281256 12.6119 -108.223 -14.7136 -37.6957 -6.09251 -9.64048 -4.84595 -13.6565 22.3113 96.3271 0.00940221 0.00752381 0.0683977 -0.106488 0.0459363 -0.0396211 0.156443 0.0241067 0.0431154 0.0872765 0.0222357 0.319441 0.055457 0.083941 0.286829 0.0606968 -2.9726 -0.0314885 -1.06022 -0.339005 -0.661928 -3.86463 -0.774719 -1.36858 -0.503425 -0.753658 -3.16786 1.49352 -1.19496 0.772538 -0.798652 1.95703 0.201643 0.577236 0.0623471 0.730779 0.0674353 0.14306 10.2519 1.19167 2.93441 0.389375 6.16543 0.404732 0.660197 96.8088 0.758452 33.8108 0.262726 7.46103 0.273372 12.2455 -105.142 -14.3071 -36.6236 -5.92423 -9.37392 -4.71207 -13.2688 21.7747 94.1913 -0.10789 -0.0605272 -0.905644 -0.845301 0.774205 1.07393 -1.78591 -0.0952212 -0.598812 0.027171 -0.355617 -2.49549 -0.318703 -0.834524 0.0374019 -0.50356 39.4155 -0.37208 12.3427 -0.047255 7.59682 -30.5813 -0.0014262 -10.2926 -0.895663 -5.67323 -52.9588 2.73184 -18.1162 2.4425 -10.5118 -22.3021 -0.799114 -7.46685 -0.259647 0.203816 -0.259615 -2.50867 -79.2804 -6.84912 -26.4943 -2.23293 0.771281 -2.24224 -8.86976 -1284.25 7.07781 -411.293 2.78822 -0.354641 2.34778 -126.143 -831.128 -2.06881 -279.774 0.721286 -18.1756 -0.869391 -94.2984 -247.926 -990.711 -0.101174 -0.0492344 -0.89039 -0.813865 0.737453 1.04959 -1.70542 -0.0925781 -0.57187 0.0265191 -0.339517 -2.21995 -0.309887 -0.742526 0.036629 -0.44818 38.5395 -0.361328 12.0729 -0.0452727 7.42993 -29.5906 -0.000298789 -9.95917 -0.869931 -5.48638 -50.9689 2.65694 -17.439 2.37604 -10.1144 -21.4262 -0.776933 -7.17386 -0.25244 0.199009 -0.25241 -2.41038 -72.6536 -6.65966 -24.2818 -2.17117 0.755565 -2.18021 -8.1301 -1253.41 6.87196 -401.481 2.70757 -0.359598 2.27951 -123.178 -805.535 -1.99203 -271.158 0.708527 -17.6557 -0.8388 -91.3919 -238.91 -948.975 0.100349 0.100549 0.620767 -0.459034 0.211973 -0.490206 1.68236 -0.0402405 0.506382 -0.012106 0.270199 4.36298 -0.0572064 1.18158 0.0308487 0.568979 -26.8995 0.102692 -9.35346 0.363945 -5.55577 -16.6166 1.18143 -6.17329 0.751423 -3.8409 -14.4623 1.26751 -4.51335 0.92366 -2.78589 21.0986 -0.332162 6.58195 -0.104463 -0.0790822 -0.103152 1.89606 141.043 -1.22282 41.1733 -0.381189 0.721853 -0.382828 9.7998 875.181 -1.55113 300.449 -0.427618 -6.96051 -0.447507 105.698 -451.688 20.3123 -162.577 7.35279 12.574 6.57556 -62.4341 235.046 1083.46 0.0991281 0.101754 0.599628 -0.443015 0.19976 -0.474502 1.64887 -0.0391237 0.496727 -0.0117318 0.265348 4.32811 -0.0556179 1.17751 0.0301049 0.570441 -26.0705 0.100063 -9.06632 0.354188 -5.38493 -16.0974 1.14929 -5.98253 0.731126 -3.72241 -13.8446 1.23274 -4.31549 0.898558 -2.66463 20.6245 -0.322942 6.43642 -0.101563 -0.0765647 -0.100289 1.8558 138.989 -1.18886 40.6504 -0.3706 0.704242 -0.372191 9.73419 849.151 -1.51275 291.53 -0.417379 -6.77464 -0.43662 102.571 -438.127 19.7603 -157.721 7.15296 12.2349 6.39695 -60.5858 229.464 1059.54 0.160363 0.147658 1.1354 -0.422813 -1.51114 -0.151703 2.68005 -0.0306089 0.894365 -0.0278352 0.515522 6.35691 -0.130809 2.20247 -0.08668 1.263 -49.2672 0.546996 -16.5892 0.641715 -9.85343 -15.3243 -0.94867 -4.78474 -0.240501 -3.41084 103.927 1.29189 34.6381 1.03313 21.0698 33.5756 -0.249479 11.2057 -0.0749836 -0.197481 -0.0856112 3.74415 204.967 -2.80115 70.1416 -0.906142 -1.77632 -0.966342 24.6079 1603.64 -10.6283 538.764 -4.08284 -12.2065 -3.38345 181.958 -416.732 -18.228 -133.518 -5.98214 -5.33216 -6.02664 -40.8511 373.85 1680.73 0.156419 0.144817 1.10284 -0.410113 -1.47144 -0.146843 2.61013 -0.0297626 0.871033 -0.0270551 0.502109 6.20804 -0.127198 2.15056 -0.0842564 1.23348 -47.8814 0.531973 -16.1226 0.624104 -9.57623 -14.8829 -0.922367 -4.64644 -0.233736 -3.31289 101.128 1.25632 33.7056 1.00475 20.5025 32.683 -0.242581 10.9078 -0.0729097 -0.191931 -0.0832444 3.64461 199.882 -2.72382 68.3968 -0.881128 -1.72662 -0.939666 23.9926 1558.83 -10.3366 523.709 -3.97072 -11.8717 -3.29059 176.874 -404.897 -17.7228 -129.72 -5.81625 -5.18271 -5.85958 -39.6853 363.819 1636.22 0.136507 0.138153 0.856035 -0.541236 -0.448471 -0.244647 2.28774 -0.0152759 0.755234 -0.0224417 0.484613 5.9887 -0.0655387 2.08076 -0.147274 1.44182 -37.1007 0.322392 -12.1782 0.325522 -7.05067 -19.5905 -0.432265 -5.91731 -0.0511315 -3.50682 30.9699 2.33991 11.4523 1.40319 7.72529 28.6873 -0.122329 9.50567 -0.0348592 -0.157478 -0.0486091 3.13533 193.534 -1.39957 66.3513 -0.467962 -3.0823 -0.491163 23.3974 1207.14 -6.06196 398.735 -2.3851 -5.77078 -1.86861 130.248 -532.511 -9.1477 -166.992 -1.98879 -2.16699 -2.65938 -48.6427 319.569 1476.85 0.134654 0.13926 0.827458 -0.522158 -0.443972 -0.235199 2.2406 -0.0148459 0.739733 -0.021773 0.474463 5.92916 -0.0637178 2.05862 -0.14308 1.42325 -35.9696 0.313751 -11.8063 0.316891 -6.83444 -18.9749 -0.419787 -5.72877 -0.0491949 -3.39458 30.3863 2.2756 11.2272 1.36495 7.56715 28.0294 -0.118883 9.288 -0.0338742 -0.152719 -0.0472455 3.06373 190.466 -1.36069 65.2785 -0.454962 -2.99446 -0.477519 23.005 1171.51 -5.90022 386.956 -2.32124 -5.61916 -1.81888 126.393 -516.46 -8.88534 -161.927 -1.93029 -2.09768 -2.58266 -47.1449 311.868 1443.48 0.00239979 0.00634701 -0.0291802 -0.0689483 0.538672 -0.243951 0.0425249 0.0123408 0.0117191 0.034467 0.00527145 0.288879 -0.0161205 0.0729466 0.100368 0.0235503 1.28308 -0.610304 0.37893 -0.902896 0.177302 -2.48895 1.0119 -0.826106 0.113804 -0.481768 -36.9926 0.121702 -11.7286 0.665836 -7.21392 0.542842 0.103147 0.160531 0.0349472 0.288382 0.0325739 0.0400475 9.48192 -0.345859 2.66037 -0.125062 2.16005 -0.141259 0.549851 -41.9476 13.212 -12.94 4.68709 19.5492 4.29155 -3.63741 -67.5942 18.1831 -22.5433 6.19686 1.90654 6.19447 -7.58747 6.10047 40.8921 0.0029121 0.00766017 -0.029879 -0.0657904 0.521434 -0.236406 0.0461825 0.0120031 0.0130083 0.0335315 0.00609915 0.31288 -0.0156719 0.0816025 0.0976402 0.0293172 1.28032 -0.593396 0.379393 -0.87789 0.179004 -2.39753 0.984162 -0.795652 0.110825 -0.463783 -35.8906 0.118414 -11.3777 0.647612 -6.99835 0.568204 0.100324 0.169567 0.0339905 0.280554 0.0316825 0.0434437 9.90708 -0.336234 2.81615 -0.121584 2.10133 -0.137333 0.611241 -41.4988 12.846 -12.82 4.55725 19.0078 4.17265 -3.61656 -65.317 17.6847 -21.7825 6.02706 1.85685 6.02465 -7.33092 6.26901 41.9931 -0.000807287 -0.00208289 0.00920115 0.0226492 -0.17175 0.0768311 -0.014296 -0.00933661 -0.00283323 -0.0391325 -0.00547169 -0.0948729 -0.0305546 -0.023078 -0.198629 -0.0315293 -0.404868 0.155925 -0.207889 0.322647 -0.0972127 0.817561 -0.45357 0.287277 -0.0515828 0.178535 11.7941 -1.23664 2.61939 -1.03894 1.28138 -0.182455 -0.0779941 -0.0447157 -0.0239837 -0.326949 -0.0258908 -0.00431718 -3.11475 -0.65646 -0.855074 -0.212928 -4.26797 -0.231041 -0.16439 13.2394 -3.37352 6.00089 -1.22714 -6.98774 -1.22778 3.03921 22.2027 -8.17017 7.6935 -3.46504 -0.883763 -3.32372 2.78064 -2.05024 -13.5867 -0.000977421 -0.0025204 0.00944745 0.0216067 -0.166221 0.0744404 -0.0155082 -0.00907999 -0.00329136 -0.0380583 -0.00564442 -0.102888 -0.0297133 -0.0259894 -0.193164 -0.0327938 -0.404555 0.151599 -0.205785 0.313713 -0.0967239 0.787437 -0.441117 0.276803 -0.0502132 0.172049 11.4416 -1.20256 2.53802 -1.01033 1.24052 -0.190838 -0.0758504 -0.0479602 -0.0233247 -0.317974 -0.025179 -0.00569495 -3.25722 -0.638385 -0.907702 -0.207065 -4.15055 -0.224679 -0.185317 13.1098 -3.27993 5.91416 -1.1931 -6.79427 -1.19374 2.98182 21.4529 -7.94586 7.43506 -3.36984 -0.860351 -3.23239 2.68822 -2.1057 -13.9532 -0.00410349 -0.0125504 0.0687436 0.138397 -1.21711 0.581184 -0.0737179 -0.0093723 -0.0247822 -0.0221907 -0.014905 -0.573525 -0.0571801 -0.210368 -0.124987 -0.13517 -3.01881 0.0823781 -1.14529 0.104349 -0.740297 4.99468 0.0655632 1.70043 -0.281563 1.15216 83.5897 -0.522594 27.6317 -0.400327 17.2019 -0.944974 -0.0784372 -0.316898 -0.0256558 -0.186318 -0.0248437 -0.107503 -18.8482 -1.22908 -6.69744 -0.398191 -2.69293 -0.410091 -2.51985 98.6517 -1.71073 35.9379 -0.532767 -2.15793 -0.669427 13.9803 135.632 1.52171 46.008 0.197669 -4.79046 0.391139 15.604 -10.6412 -76.3953 -0.00521642 -0.0153584 0.0700345 0.131918 -1.1785 0.563424 -0.0819226 -0.0091194 -0.0275162 -0.0216106 -0.0165564 -0.62546 -0.0556117 -0.227175 -0.121624 -0.145041 -3.00471 0.0799454 -1.13683 0.101249 -0.73385 4.80865 0.0633984 1.63728 -0.274135 1.11043 81.1108 -0.508327 26.8114 -0.389581 16.6922 -1.0044 -0.0763205 -0.336694 -0.0249634 -0.181446 -0.0241733 -0.114077 -19.7837 -1.19536 -6.99839 -0.38727 -2.62048 -0.398844 -2.6126 97.4319 -1.66006 35.4487 -0.516842 -2.09359 -0.649811 13.7631 131.016 1.47328 44.4443 0.189879 -4.66447 0.378184 15.0734 -11.0615 -79.0122 -0.0446834 -0.0775018 -0.0928729 0.854679 -0.751936 -0.0749136 -0.763473 0.0264294 -0.226802 0.0530005 -0.128124 -3.44383 0.0266115 -0.967265 0.140066 -0.500903 3.91438 -0.184019 1.6105 -0.459467 0.990744 30.9147 -0.904758 10.8782 -0.282299 7.40285 51.4035 -0.192476 17.1263 -0.362431 11.0867 -9.63448 0.218907 -2.98184 0.069967 0.432377 0.0654089 -0.842053 -112.19 0.566781 -33.5298 0.169347 2.96086 0.162463 -8.57559 -126.159 3.89777 -48.7333 1.11292 9.83873 1.32041 -20.6591 840.133 -14.3413 291.388 -5.33887 -3.16385 -4.92049 105.02 -107.664 -600.346 -0.0475307 -0.0858596 -0.079708 0.822248 -0.714403 -0.0786108 -0.776482 0.025682 -0.231918 0.0514325 -0.131453 -3.57429 0.025849 -1.01582 0.135921 -0.532339 3.57631 -0.179479 1.48912 -0.447536 0.916936 29.9014 -0.880992 10.5241 -0.275637 7.16555 49.4085 -0.18765 16.4604 -0.353415 10.6638 -9.65321 0.212715 -2.99455 0.0679869 0.419565 0.0635559 -0.850569 -113.938 0.550536 -34.2211 0.164475 2.87314 0.157772 -8.87896 -117.686 3.80188 -45.719 1.08632 9.58346 1.28784 -19.529 814.05 -13.9673 282.371 -5.1994 -3.09697 -4.792 101.79 -107.07 -599.507 0.045366 0.0784401 0.103581 -0.858873 0.5944 0.160551 0.774825 -0.0269956 0.258045 -0.0687353 0.180377 3.48383 -0.0473285 1.1741 -0.271252 0.820293 -4.37948 -0.0579563 -1.44252 0.0196439 -0.837336 -31.067 1.52835 -11.0211 0.540701 -7.47955 -40.5736 -0.116269 -13.1561 -0.864268 -8.58013 9.77647 -0.223608 3.25847 -0.0697876 -0.563615 -0.0680061 1.0863 113.475 -1.01174 38.1149 -0.320099 -5.77824 -0.32497 12.9039 141.302 1.36532 46.7769 0.325274 -0.277438 0.474979 15.3175 -844.279 25.6389 -294.446 9.21843 7.83982 8.73641 -107.109 109.244 608.351 0.0481834 0.0867434 0.0901497 -0.826351 0.561257 0.161871 0.787429 -0.0262326 0.262268 -0.0667337 0.182246 3.61257 -0.0459947 1.21674 -0.26349 0.842797 -4.0292 -0.0558244 -1.32598 0.0198407 -0.767885 -30.05 1.48739 -10.6632 0.526909 -7.24023 -38.8788 -0.112582 -12.6002 -0.839455 -8.22661 9.79051 -0.217287 3.2633 -0.0678126 -0.547185 -0.0660817 1.088 115.175 -0.983221 38.6753 -0.311071 -5.61284 -0.315798 13.0864 132.425 1.31608 43.8211 0.312215 -0.285815 0.458051 14.3362 -818.089 24.9532 -285.347 8.97195 7.64392 8.50266 -103.822 108.599 607.248 0.0453148 0.0783627 0.10267 -0.858792 0.60864 0.153296 0.774064 -0.027095 0.245373 -0.0404679 0.148088 3.48112 -0.0621387 1.15647 -0.141005 0.695077 -4.33932 -0.103604 -1.12052 -0.122624 -0.489605 -31.0636 2.00021 -11.271 0.607212 -7.64156 -41.551 0.11879 -14.0027 -0.23811 -9.17762 9.76733 -0.22444 3.15173 -0.070769 -0.327593 -0.0692311 0.984047 113.395 -1.32987 37.7287 -0.433082 -2.98052 -0.417725 12.561 139.988 2.35494 39.6407 0.708564 2.80864 0.745714 8.63173 -844.183 34.1954 -298.965 12.6727 9.04613 12.1626 -111.086 109.144 607.855 0.0481557 0.086725 0.0892067 -0.826224 0.575013 0.154847 0.786873 -0.0263291 0.250007 -0.0392453 0.150885 3.61117 -0.0603963 1.20001 -0.136833 0.72128 -3.98891 -0.10021 -1.01244 -0.1185 -0.429493 -30.0458 1.94624 -10.9059 0.591592 -7.39759 -39.8261 0.115997 -13.4224 -0.230561 -8.80699 9.78316 -0.218094 3.16002 -0.0687667 -0.317669 -0.0672726 0.988733 115.123 -1.29258 38.3085 -0.420936 -2.89224 -0.405994 12.7559 131.12 2.27835 36.8727 0.684912 2.71507 0.721298 7.83175 -817.98 33.2739 -289.736 12.331 8.81707 11.8344 -107.688 108.515 606.851 -0.00587544 -0.0157482 0.0219947 0.0701513 -0.384205 0.168472 -0.101659 -0.0168018 -0.029107 -0.0415203 -0.0137477 -0.699982 0.0252604 -0.193125 -0.10786 -0.0857087 -0.978571 0.709795 -0.250086 1.02166 -0.125422 2.52744 -1.16815 0.87883 -0.294468 0.602092 26.3544 -0.128919 8.26712 -0.13255 4.67238 -1.28804 -0.140533 -0.389649 -0.0476459 -0.348061 -0.0444704 -0.103497 -22.8054 0.541619 -6.74116 0.192767 -2.32659 0.21756 -1.66585 32.1149 -15.3787 9.0655 -5.47628 -22.1371 -4.98609 1.94664 68.5944 -21.0141 23.6012 -7.14444 -5.18044 -7.11869 8.41909 -14.4222 -97.3426 -0.00654965 -0.0174651 0.0235616 0.0664005 -0.370166 0.162644 -0.105838 -0.0163423 -0.0306351 -0.040397 -0.0147751 -0.726887 0.0245579 -0.20322 -0.104943 -0.0926202 -0.998752 0.69011 -0.258965 0.993335 -0.131492 2.4248 -1.13617 0.843504 -0.286577 0.578695 25.5092 -0.125463 7.99944 -0.129096 4.5195 -1.31082 -0.136689 -0.398365 -0.0463422 -0.338643 -0.043254 -0.107149 -23.1691 0.526555 -6.88649 0.18741 -2.26367 0.211517 -1.73057 32.2529 -14.9522 9.15784 -5.32441 -21.5233 -4.84779 2.00783 66.1054 -20.4389 22.7492 -6.94899 -5.04174 -6.92384 8.11853 -14.5113 -97.8798 -0.0133401 -0.0231586 -0.0251713 0.232358 0.0121554 -0.227614 -0.227867 -0.018804 -0.0715589 -0.0424667 -0.0352901 -1.0286 -0.050787 -0.334162 -0.152638 -0.17569 1.05815 0.180242 0.35423 0.533007 0.145023 8.40277 0.396356 2.79862 0.405537 1.73672 -0.921974 -3.48225 0.0713755 -1.06633 0.302591 -2.87526 -0.157541 -0.922168 -0.0484034 -0.357627 -0.0523275 -0.283706 -33.5039 -1.09237 -10.9852 -0.356788 -3.293 -0.372772 -3.5444 -34.0727 -3.93743 -11.4028 -1.45363 -11.6031 -1.3645 -3.84329 228.336 7.7483 76.3279 3.15104 7.88498 2.39031 25.6322 -32.1291 -179.203 -0.0141747 -0.0256134 -0.0213516 0.223338 0.0167708 -0.223036 -0.231624 -0.0182909 -0.0729371 -0.0413268 -0.0363396 -1.06668 -0.0493948 -0.347121 -0.148512 -0.184183 0.961135 0.175113 0.321775 0.518089 0.127322 8.12367 0.385075 2.70549 0.394022 1.67906 -1.06673 -3.38635 0.012345 -1.03721 0.259699 -2.8798 -0.153242 -0.924722 -0.0470833 -0.348026 -0.0508988 -0.285237 -34.0072 -1.06242 -11.1586 -0.347007 -3.20396 -0.362553 -3.60578 -31.661 -3.82542 -10.596 -1.41233 -11.2783 -1.32573 -3.57211 221.18 7.52826 73.9337 3.06184 7.66151 2.32226 24.827 -31.943 -178.894 -0.0235597 -0.0410011 -0.0387043 0.401589 -0.0195977 -0.39083 -0.402595 -0.0190944 -0.126282 -0.0391456 -0.0741359 -1.82201 -0.0962828 -0.587899 -0.200248 -0.364564 1.61809 0.101113 0.418663 0.177335 0.150704 14.521 -0.0341886 4.85939 -0.154707 3.09155 1.19223 -1.69222 0.0609493 -0.395294 -0.015694 -5.08065 -0.160373 -1.62827 -0.0519981 -0.332225 -0.0501688 -0.500089 -59.3567 -2.07075 -19.3756 -0.675039 -4.32671 -0.675821 -6.19206 -52.0028 -2.23361 -14.7336 -0.751458 -3.90287 -0.858538 -3.23145 394.577 0.349596 132.316 0.0598402 -1.88729 -0.270471 44.5351 -56.7766 -317.015 -0.0250721 -0.0454324 -0.0320174 0.385818 -0.010156 -0.383106 -0.409546 -0.0185776 -0.128825 -0.0381223 -0.0757282 -1.89124 -0.0936426 -0.611555 -0.194875 -0.378491 1.45151 0.0980406 0.366329 0.172052 0.121913 14.0354 -0.0338746 4.69671 -0.151036 2.98873 0.853365 -1.6458 -0.0433283 -0.384911 -0.0773761 -5.09128 -0.156032 -1.63368 -0.0505908 -0.323533 -0.0488111 -0.503118 -60.2861 -2.01397 -19.6977 -0.656529 -4.21059 -0.657294 -6.30741 -47.9219 -2.16585 -13.4421 -0.728561 -3.78671 -0.832826 -2.84532 382.151 0.328551 128.147 0.0540673 -1.84603 -0.266835 43.1301 -56.4694 -316.602 -5 0.034916 0.0309213 0.274304 -0.597614 0.184197 -0.0595113 0.600321 0.0210271 0.182622 0.0213135 0.0521094 1.37416 -0.0877531 0.379467 -0.133429 0.0288195 -11.3778 -0.402742 -3.93329 -0.992581 -2.23445 -21.5467 -1.44794 -7.17952 -0.849698 -4.12277 -12.9312 -2.33839 -4.38374 -1.81035 -2.88131 7.6869 0.179984 2.41496 0.0641052 0.186602 0.0571973 0.702503 44.8914 -1.89128 13.2738 -0.660475 -2.8656 -0.6577 3.26645 354.732 8.93067 121.404 3.09196 21.3065 3.02042 42.4902 -583.153 -29.0605 -194.513 -10.405 -17.4243 -10.224 -64.8773 87.3391 381.613 0.0354129 0.0337626 0.263215 -0.578121 0.173085 -0.0558915 0.596223 0.0204553 0.181743 0.0207539 0.0531734 1.41602 -0.0853371 0.395605 -0.129703 0.0439905 -10.9914 -0.391341 -3.80048 -0.964924 -2.15807 -20.8995 -1.40735 -6.96381 -0.825774 -3.99836 -12.3619 -2.27348 -4.19179 -1.75997 -2.75904 7.58122 0.175089 2.38383 0.0623607 0.181696 0.0556426 0.694978 45.3757 -1.83921 13.4821 -0.642292 -2.78557 -0.639592 3.36806 343.454 8.67833 117.555 3.00468 20.7131 2.93513 41.1496 -566.139 -28.2476 -188.837 -10.1141 -16.9351 -9.93821 -62.9836 85.8376 376.897 0.0441428 0.0356737 0.383491 0.230128 -0.503617 -0.341752 0.746961 0.109105 0.256312 -0.0530602 0.186825 1.51268 0.114762 0.550037 -0.22328 0.450877 -15.9836 0.967994 -5.38333 -0.445192 -3.28242 8.28976 -6.33791 3.07707 -4.17096 2.11798 35.5823 -1.9289 12.46 -3.15509 7.97047 9.51406 0.929492 3.23538 0.304418 -0.444889 0.312 1.11979 48.656 2.4766 17.2118 0.849042 -4.80289 0.880554 6.40346 499.131 -19.3649 167.859 -7.6753 10.1852 -6.78389 56.9095 224.292 -113.281 80.497 -36.7726 -74.4878 -36.5808 30.6404 107.814 455.039 0.0419885 0.0323048 0.37527 0.221811 -0.485871 -0.333657 0.718439 0.106106 0.2466 -0.0516201 0.180081 1.41962 0.111607 0.517742 -0.217192 0.428164 -15.5928 0.941198 -5.25164 -0.433237 -3.20206 8.0261 -6.16448 2.98054 -4.05686 2.05256 34.4667 -1.87641 12.0716 -3.06893 7.72372 9.18469 0.903948 3.1238 0.296051 -0.432817 0.303425 1.08143 46.2088 2.40852 16.3685 0.825702 -4.67193 0.856347 6.10382 486.427 -18.8287 163.586 -7.46305 9.91115 -6.59612 55.4602 217.483 -110.182 78.0696 -35.7666 -72.4501 -35.5799 29.7263 104.274 438.818 -0.0296455 -0.0254146 -0.234604 0.510152 -0.169815 0.0638477 -0.509663 -0.0123757 -0.168051 0.0236193 -0.0702738 -1.13026 0.0171371 -0.445925 0.195544 -0.205113 9.73161 0.216403 3.11576 0.260113 1.68976 18.3936 0.478447 6.01949 0.55428 3.45353 11.9302 2.66165 4.38412 1.87636 2.80815 -6.52587 -0.106221 -2.16085 -0.0360687 0.196431 -0.0314589 -0.707869 -36.9323 0.368484 -13.8067 0.124768 4.20745 0.144216 -5.56955 -303.412 -4.97372 -98.6707 -1.36946 -5.9709 -1.80571 -31.3152 497.819 11.1324 164.075 3.93296 11.7864 3.67507 53.4561 -74.1464 -321.331 -0.0300576 -0.027825 -0.225166 0.493547 -0.160053 0.0604221 -0.506101 -0.0120405 -0.16692 0.0229495 -0.0704459 -1.16627 0.0166607 -0.456051 0.190123 -0.212927 9.40208 0.210171 3.00931 0.252628 1.6307 17.8418 0.464607 5.83856 0.53856 3.34926 11.4222 2.58798 4.20345 1.82427 2.6947 -6.43544 -0.103344 -2.13116 -0.0350914 0.190857 -0.0306083 -0.698343 -37.3643 0.35824 -13.9101 0.121298 4.0908 0.140212 -5.57777 -293.785 -4.83113 -95.5268 -1.32984 -5.79982 -1.75414 -30.3089 483.306 10.8141 159.288 3.82055 11.4538 3.56987 51.8937 -72.8657 -317.361 0.110142 0.143198 0.664425 -0.980752 -0.980386 0.39274 1.89472 -0.0349258 0.607603 -0.028564 0.343449 6.3107 0.0269135 1.96041 0.0557672 1.06734 -27.526 -0.547745 -9.49324 -0.404175 -5.52057 -35.3133 1.50098 -11.9135 0.439367 -7.52201 69.765 1.19216 23.3209 -0.118669 13.9151 24.2655 -0.293597 7.889 -0.0989281 -0.226274 -0.0989309 2.49025 205.605 0.586695 65.4696 0.196859 1.2582 0.172216 19.7404 857.843 12.7275 293.124 5.23524 9.98774 4.40983 102.304 -955.311 22.3085 -321.298 7.36945 4.51612 7.57024 -108.846 275.73 1347.72 0.111944 0.151502 0.634382 -0.94359 -0.973553 0.388545 1.88376 -0.0339494 0.60463 -0.0276956 0.342292 6.40135 0.0261983 1.99464 0.0544468 1.09097 -26.5248 -0.531564 -9.15029 -0.391721 -5.31914 -34.1591 1.46256 -11.5246 0.429292 -7.27827 68.5606 1.16181 22.9181 -0.113129 13.6763 23.9486 -0.285388 7.78904 -0.0961618 -0.219346 -0.0961644 2.46089 205.652 0.5711 65.5713 0.191631 1.2282 0.167669 19.8327 829.184 12.3543 283.364 5.08354 9.68529 4.28089 98.9177 -925.751 21.7464 -311.363 7.18467 4.42799 7.37944 -105.485 271.132 1329.82 -0.109566 -0.142804 -0.656078 0.981486 0.92982 -0.380555 -1.88503 0.0328296 -0.625961 0.0790437 -0.382215 -6.29442 -0.022561 -2.09455 0.234507 -1.25629 27.178 0.873519 9.50605 0.744729 5.67852 35.3393 -1.81876 11.6749 -0.726193 7.20069 -66.1872 1.75012 -21.559 2.72258 -12.7348 -24.1424 0.275782 -8.03157 0.0950343 0.655777 0.087466 -2.66788 -205.086 -0.492807 -68.3068 -0.174547 5.00251 -0.150739 -22.7611 -846.973 -19.4892 -292.175 -6.87549 -17.0539 -6.71983 -103.657 956.011 -28.0413 317.069 -9.46959 -9.69113 -9.40964 104.542 -274.336 -1342.09 -0.11141 -0.151184 -0.626201 0.944249 0.924483 -0.376729 -1.87456 0.0319106 -0.622558 0.0767892 -0.380038 -6.38694 -0.0219655 -2.12557 0.227858 -1.27501 26.185 0.848388 9.16231 0.722919 5.47249 34.1834 -1.77163 11.2923 -0.708255 6.96557 -65.0849 1.6997 -21.2059 2.64555 -12.5292 -23.8307 0.268061 -7.92832 0.0923747 0.637056 0.0850139 -2.63384 -205.178 -0.479792 -68.3409 -0.169932 4.86062 -0.146783 -22.7739 -818.586 -18.9303 -282.431 -6.67873 -16.5573 -6.52744 -100.231 926.413 -27.3221 307.244 -9.22725 -9.46114 -9.16844 101.297 -269.792 -1324.45 0.0789282 0.104201 0.430021 -0.805923 0.229619 -0.160409 1.36063 -0.031852 0.477835 -0.0387632 0.2803 4.60901 0.0260988 1.72354 -0.0416297 1.07478 -17.7893 -0.765887 -5.62436 -0.597889 -3.01258 -29.0153 3.26104 -10.0525 1.77329 -6.16662 -15.9477 0.593565 -6.14999 0.0730825 -3.80136 17.4374 -0.268432 6.02231 -0.088586 -0.317723 -0.0902354 2.14368 150.342 0.567461 54.1679 0.19933 -0.857243 0.18978 20.7143 554.131 16.7948 178.718 5.97038 13.459 5.72542 55.7311 -784.908 54.9333 -268.749 17.6918 29.204 18.1207 -94.2254 198.21 974.724 0.0808833 0.11179 0.408135 -0.775054 0.206166 -0.150381 1.35834 -0.0309625 0.476425 -0.0376272 0.27967 4.70788 0.0254026 1.75143 -0.0403073 1.09048 -17.0912 -0.743885 -5.39963 -0.580316 -2.88727 -28.061 3.1739 -9.72382 1.72631 -5.96552 -14.9029 0.5793 -5.77836 0.0730259 -3.57473 17.257 -0.260935 5.95658 -0.086111 -0.308389 -0.087715 2.11814 151.076 0.552319 54.3028 0.194008 -0.829835 0.184725 20.6874 534.555 16.3134 172.348 5.79967 13.0653 5.56151 53.7078 -760.512 53.4682 -260.419 17.2211 28.4329 17.6378 -91.3197 195.307 964.277 0.00918536 0.0155976 0.0209352 -0.167777 -0.0216909 0.161319 0.160357 -0.0158473 0.0528268 -0.0192625 0.0350069 0.699046 0.0894856 0.241142 0.100894 0.155239 -0.846819 0.802481 -0.322679 1.31369 -0.213037 -6.0387 1.19506 -1.76081 0.869542 -1.07712 1.60623 5.47498 0.183429 4.4398 -0.01835 2.06354 -0.134508 0.682904 -0.0482798 -0.162427 -0.0455637 0.224526 22.8982 1.93071 7.81052 0.669241 2.18231 0.669091 2.72367 26.1768 -16.658 9.58323 -5.5956 -27.2878 -5.67281 3.73981 -163.34 20.7539 -49.9462 8.07946 15.1123 7.18216 -13.7222 23.5038 127.078 0.00987949 0.0175686 0.0180459 -0.161164 -0.0250329 0.158182 0.164004 -0.0154088 0.0540643 -0.0187172 0.0356678 0.731602 0.0870338 0.251787 0.0981659 0.161356 -0.775411 0.780678 -0.297673 1.2779 -0.197406 -5.83669 1.1628 -1.70036 0.846062 -1.04025 1.70151 5.32515 0.224955 4.31838 0.0102268 2.07537 -0.130787 0.687021 -0.0469446 -0.157828 -0.044303 0.226008 23.3857 1.87781 7.96848 0.650904 2.12329 0.65076 2.77326 24.456 -16.2054 8.98414 -5.44356 -26.5443 -5.51864 3.52386 -158.202 20.194 -48.3565 7.86111 14.7045 6.98834 -13.2722 23.4412 127.334 0.0278242 0.0464221 0.0569574 -0.516695 0.0601569 0.46887 0.486045 0.0230665 0.169555 0.0766758 0.0997065 2.08379 0.0356802 0.737689 0.326065 0.434222 -2.29461 -0.386357 -0.823594 -0.575589 -0.421889 -18.5967 -0.638396 -6.07468 -0.404525 -3.76861 -4.03958 0.772282 -1.59794 1.38949 -1.0626 6.25584 0.197135 2.15057 0.0645354 0.656616 0.0685483 0.761548 68.2916 0.771637 23.7007 0.266125 7.05112 0.280876 8.5365 70.8312 8.14697 24.8778 2.8691 12.1045 2.86755 9.09008 -503.017 -14.0428 -165.584 -4.79083 -9.09966 -4.79867 -53.83 71.2614 382.775 0.029995 0.0525879 0.0482159 -0.496285 0.046295 0.460004 0.497666 0.0224441 0.173235 0.0746222 0.101999 2.18706 0.0347151 0.77098 0.317242 0.454486 -2.08226 -0.375054 -0.750905 -0.558962 -0.379971 -17.9738 -0.61918 -5.87036 -0.392213 -3.6425 -3.49648 0.752526 -1.40968 1.35273 -0.94637 6.29648 0.191815 2.16244 0.0627947 0.639027 0.0666975 0.764354 69.8779 0.750765 24.2049 0.258927 6.86032 0.273276 8.68783 65.779 7.90883 23.1529 2.78549 11.7551 2.78403 8.48922 -487.18 -13.6267 -160.36 -4.64868 -8.82807 -4.6566 -52.125 71.1117 383.88 -0.0029561 -0.00804809 0.0104352 0.0403515 -0.205408 0.0887267 -0.0523084 -0.00712334 -0.0171847 0.00958908 -0.00984509 -0.360109 0.0190597 -0.133323 0.121451 -0.0860864 -0.446323 0.425876 -0.267727 0.227554 -0.249775 1.44769 -0.61982 0.474505 -0.921096 0.301749 14.5066 0.0381309 4.59412 0.0861122 2.64492 -0.676034 -0.0606962 -0.223331 -0.0203109 0.0810982 -0.0202095 -0.0731215 -11.7898 0.410715 -4.2178 0.139308 2.61623 0.157527 -1.59563 14.056 -8.83934 7.16988 -2.47641 -4.70852 -2.8157 3.97998 39.1165 -10.9929 12.9052 -4.04513 -16.4872 -3.85274 4.2186 -7.71642 -51.3289 -0.00334211 -0.00901156 0.0112914 0.0382525 -0.197826 0.0856536 -0.0548465 -0.00692951 -0.0180398 0.0093177 -0.0103755 -0.375769 0.0185342 -0.138187 0.118097 -0.0888466 -0.457848 0.414075 -0.26835 0.221176 -0.247748 1.39006 -0.603075 0.455498 -0.896004 0.289859 14.0396 0.0368543 4.44502 0.0835275 2.55845 -0.691282 -0.0590446 -0.228487 -0.0197583 0.0788027 -0.0196596 -0.0748888 -12.0171 0.399391 -4.28584 0.135467 2.54398 0.153185 -1.61322 14.1649 -8.59439 7.13896 -2.40766 -4.57654 -2.73764 3.92665 37.7197 -10.696 12.443 -3.93578 -16.038 -3.74863 4.06662 -7.79218 -51.7685 -0.184489 -0.0215143 -1.00028 -0.478026 -0.588542 1.15291 -3.13574 0.0446648 -1.02888 -0.0482459 -0.616456 -0.908328 -0.0343094 -0.124368 -0.25755 0.0473413 41.6456 -0.194583 13.6176 -0.896727 7.64921 -17.2438 -1.30057 -5.58431 -0.968285 -3.37231 41.7179 0.454176 13.5634 0.0657565 8.48742 -39.9996 0.374215 -13.2012 0.124077 -0.437751 0.136035 -4.30181 -29.1735 -0.740838 -5.87971 -0.247656 -5.56243 -0.239474 0.650293 -1300.03 2.0265 -428.699 -0.0653245 16.2601 0.948951 -139.952 -466.776 -25.8176 -152.781 -7.11003 -19.1491 -7.74886 -49.0952 -453.616 -1522.96 -0.178714 -0.0191216 -0.974557 -0.463395 -0.575344 1.12223 -3.04362 0.0434413 -0.998616 -0.0469091 -0.598316 -0.844527 -0.0333641 -0.107986 -0.250449 0.0538372 40.5386 -0.189073 13.2559 -0.871911 7.44658 -16.7432 -1.26446 -5.42191 -0.941413 -3.27425 40.6774 0.442059 13.226 0.0642876 8.27552 -38.8501 0.363964 -12.8216 0.120678 -0.425629 0.132309 -4.17798 -27.5344 -0.720426 -5.43861 -0.240832 -5.40907 -0.232873 0.725854 -1265.09 1.96736 -417.183 -0.0647072 15.8096 0.92174 -136.196 -453.472 -25.1015 -148.423 -6.91228 -18.6181 -7.53364 -47.6925 -440.727 -1478.34 -0.292821 0.00984512 -1.78756 -1.2782 0.728542 1.56488 -4.9613 0.0208658 -1.71755 0.102856 -1.10592 0.557313 0.0669027 0.137589 0.243354 0.0492741 74.5142 -1.93757 24.224 -1.92572 13.6256 -46.0524 1.04629 -15.1533 0.209861 -8.76146 -51.2186 -1.95524 -16.0843 -0.469852 -8.82014 -63.2193 0.16845 -21.6271 0.0542692 0.831869 0.069857 -7.57984 19.4604 1.44361 5.45001 0.487583 5.25455 0.483935 1.07278 -2327.01 36.6938 -764.423 11.6105 35.7727 12.7491 -247.656 -1246.1 12.6416 -412.18 6.59471 -0.668021 5.28321 -135.2 -716.559 -2257.92 -0.279999 0.0217056 -1.7502 -1.23296 0.688634 1.52845 -4.78441 0.0203106 -1.65682 0.100116 -1.06736 0.803647 0.0650896 0.221108 0.236883 0.100395 72.7123 -1.88324 23.6407 -1.87151 13.3011 -44.605 1.02032 -14.6761 0.206069 -8.48401 -49.1079 -1.89921 -15.4074 -0.454692 -8.43608 -61.1376 0.163975 -20.9178 0.0528297 0.809744 0.0679898 -7.33311 24.569 1.40449 7.18317 0.474373 5.11481 0.47083 1.67213 -2268.2 35.6629 -745.138 11.2838 34.7627 12.3913 -241.431 -1208.58 12.3444 -399.76 6.43104 -0.614145 5.15505 -131.118 -693.944 -2177.01 0.174338 0.0196137 0.945762 0.44535 0.631054 -1.13601 2.96323 -0.0342282 1.01014 0.00387333 0.663421 0.827496 -0.0186379 0.478119 0.00848514 0.428975 -39.3759 0.485649 -12.7986 0.951507 -7.08805 16.065 0.333298 5.62508 0.190184 3.41138 -44.7243 -0.294064 -14.9441 0.432398 -8.84408 37.7991 -0.285749 12.7971 -0.0909558 0.0587794 -0.110239 4.39232 26.5708 -0.401198 13.2226 -0.134503 0.189963 -0.12982 7.27616 1229.17 -8.19319 403.734 -2.66046 -17.5307 -3.20692 130.809 434.864 8.19742 149.963 2.44724 4.98938 2.30984 53.169 428.662 1436.95 0.168884 0.0173785 0.921438 0.431704 0.616516 -1.10574 2.8762 -0.0332911 0.980513 0.00375532 0.644063 0.768184 -0.0181296 0.452784 0.00822304 0.409859 -38.3291 0.472158 -12.4587 0.9252 -6.9004 15.5983 0.323763 5.4621 0.184688 3.31257 -43.5952 -0.286322 -14.5668 0.420212 -8.62116 36.713 -0.277925 12.4296 -0.0884661 0.0570665 -0.10722 4.26635 25.0522 -0.390255 12.5963 -0.130835 0.184119 -0.126281 6.98847 1196.14 -7.96498 392.889 -2.58633 -17.0456 -3.1178 127.299 422.464 7.96543 145.692 2.37763 4.84745 2.24408 51.6577 416.483 1394.85 0.212321 -0.677487 0.223365 5.15697 4.67221 -3.78094 3.52865 0.208289 1.11981 0.267294 0.776222 -29.7618 -0.252374 -10.0344 -0.0658988 -6.03453 -9.79623 8.34315 -3.24802 6.55672 -1.57066 185.799 8.11894 63.4558 4.06825 39.4399 -332.21 -4.99112 -106.742 -2.88577 -63.9846 44.6702 1.77818 14.4182 0.628994 2.30387 0.596018 4.48402 -968.646 -5.47246 -325.442 -1.89676 -1.68187 -1.8729 -110.182 310.968 -173.104 103.505 -59.076 -135.839 -56.7728 34.2634 5027.38 171.749 1704.81 66.8265 91.4141 62.77 587.252 504.648 -551.228 0.187087 -0.70809 0.264701 4.97423 4.62471 -3.70364 3.26671 0.2025 1.03396 0.259618 0.721654 -30.006 -0.245542 -10.113 -0.0649361 -6.08171 -10.515 8.10952 -3.49004 6.37127 -1.72816 179.956 7.88488 61.4655 3.94859 38.2075 -325.949 -4.86366 -104.767 -2.81573 -62.8039 42.0397 1.72876 13.5535 0.611524 2.23774 0.579453 4.20413 -964.943 -5.32429 -324.145 -1.8454 -1.65395 -1.82222 -109.707 322.983 -168.256 107.555 -57.4223 -131.996 -55.1826 35.6462 4875.96 166.832 1653.53 64.9217 88.7607 60.9786 569.629 478.849 -612.886 -0.193604 0.425575 -0.26767 -3.33886 -4.9992 3.24215 -3.2469 -0.244802 -1.14279 -0.327824 -0.670836 18.6595 -0.153331 6.12714 -0.227393 3.87098 11.4204 -2.17997 2.71479 -1.10214 1.20826 -120.328 -2.5086 -41.9814 -0.727952 -26.5783 354.723 -1.15006 112.489 0.373468 66.6795 -41.2312 -2.08834 -14.2656 -0.68882 -2.81665 -0.729266 -5.11791 606.923 -3.28868 200.374 -1.14046 -4.74131 -1.17581 65.4371 -359.377 44.7926 -97.3097 16.638 22.2595 15.2076 -18.0902 -3256.13 -61.6036 -1120.16 -30.9176 -24.7866 -26.2131 -396.41 -466.526 -138.209 -0.177394 0.441516 -0.286972 -3.22409 -4.9073 3.16802 -3.06509 -0.238042 -1.08047 -0.318635 -0.633748 18.743 -0.149068 6.15772 -0.220676 3.88421 11.6614 -2.11754 2.8262 -1.06882 1.28772 -116.607 -2.43346 -40.6895 -0.703486 -25.7646 346.59 -1.11313 109.937 0.36837 65.1723 -39.311 -2.03067 -13.6108 -0.669798 -2.73771 -0.709132 -4.88939 603.112 -3.19725 199.161 -1.10876 -4.60091 -1.14312 65.0727 -361.05 43.5092 -98.5074 16.1632 21.5847 14.7724 -18.898 -3159.21 -59.7991 -1086.9 -30.0293 -24.0253 -25.4552 -384.685 -447.013 -91.3025 -0.0991227 0.235187 -0.201199 -2.90632 -2.26515 2.65253 -1.64589 -0.101585 -0.541215 -0.0424536 -0.402172 10.4056 -0.0448321 3.60755 -0.00651563 2.08625 8.61564 -4.88842 2.50739 -2.98194 2.57432 -104.741 -7.5273 -35.8992 -6.16544 -21.3505 161.059 7.8331 52.3424 3.79942 31.8823 -20.8293 -0.867104 -6.88375 -0.295869 -0.375151 -0.289869 -2.25913 339.448 -0.956619 116.185 -0.331663 -0.0487999 -0.301758 40.7278 -271.434 101.288 -83.0754 28.8648 61.5378 31.8976 -22.9559 -2834.36 -150.082 -963.442 -58.071 -121.43 -54.0736 -333.752 -235.276 6.24503 -0.0870003 0.252567 -0.218672 -2.80659 -2.24209 2.59254 -1.52073 -0.0987622 -0.499657 -0.0411242 -0.375019 10.634 -0.0435554 3.68005 -0.0059268 2.13209 8.85764 -4.752 2.59901 -2.89744 2.60085 -101.506 -7.31525 -34.7934 -5.99233 -20.6918 158.023 7.62271 51.3681 3.69957 31.286 -19.5772 -0.843009 -6.46764 -0.287648 -0.363457 -0.281813 -2.12116 341.218 -0.929365 116.695 -0.322216 -0.038618 -0.293123 40.8453 -273.939 98.461 -84.1334 28.0569 59.7935 31.0066 -23.4513 -2750.06 -145.864 -934.822 -56.4429 -118.027 -52.5561 -323.862 -223.03 43.2761 0.169429 0.138732 1.19288 -0.266785 -1.30028 -0.366339 2.88849 0.022105 0.89129 -0.0075975 0.518413 6.02221 0.0789831 1.80403 0.00326648 1.02264 -49.6073 0.257504 -17.4535 0.167328 -10.4507 -9.60489 -1.85993 -3.09487 -1.12234 -1.83244 92.153 2.09183 30.3138 0.375415 17.7178 36.8827 0.193344 11.6923 0.0577232 -0.0393759 0.0599324 3.4978 195.238 1.70935 60.7139 0.584388 0.122567 0.564407 17.3318 1547.97 -2.9519 536.102 -0.757802 -0.627508 -1.19876 191.708 -259.826 -34.875 -84.7608 -12.3863 -21.188 -11.8291 -27.0946 418.48 1782.18 0.166146 0.138391 1.15679 -0.25656 -1.27028 -0.354417 2.82083 0.0215032 0.870708 -0.00736508 0.506526 5.93168 0.0768217 1.77946 0.00323644 1.00956 -48.176 0.25076 -16.951 0.16312 -10.1497 -9.28885 -1.80809 -2.99241 -1.09097 -1.77159 89.8248 2.03508 29.5489 0.365756 17.272 35.9692 0.18808 11.4044 0.056153 -0.038092 0.0583016 3.41283 191.491 1.66257 59.5854 0.568396 0.120489 0.548965 17.0357 1504.03 -2.87763 520.9 -0.739263 -0.618297 -1.16809 186.282 -251.748 -33.9035 -82.1181 -12.0413 -20.5962 -11.4996 -26.2449 407.834 1738.67 0.128309 0.114224 0.817721 -0.37329 -0.0621091 -0.532733 2.19285 -0.00801917 0.709663 0.0181922 0.406982 4.99052 0.0417246 1.64813 0.0401775 0.914155 -33.9711 -0.622066 -12.0649 -0.361654 -7.25168 -13.4321 1.35515 -4.47366 0.867804 -2.86589 4.56766 -1.65226 1.97172 -1.06313 0.777873 28.0231 -0.0641821 9.16503 -0.028053 0.173977 -0.0169261 2.94431 162.136 0.904795 53.7312 0.318079 0.910004 0.303731 17.7586 1059.69 14.59 369.347 4.78824 9.47782 4.73444 133.5 -363.291 22.6426 -121.141 7.63655 14.3666 7.43388 -40.3432 318.087 1385.78 0.127074 0.116887 0.78968 -0.35819 -0.0699199 -0.514989 2.15211 -0.00779067 0.696678 0.0177328 0.39973 4.97858 0.0405905 1.64462 0.0391743 0.914142 -32.9222 -0.604447 -11.6947 -0.351082 -7.02898 -12.9757 1.31927 -4.32158 0.844923 -2.76956 4.7791 -1.60578 2.03012 -1.03287 0.824365 27.4194 -0.062349 8.9687 -0.027259 0.16954 -0.0164373 2.88197 160.382 0.880199 53.1561 0.309431 0.887175 0.295479 17.5717 1028.18 14.1782 358.396 4.65302 9.20425 4.60074 129.562 -351.737 22.0449 -117.287 7.43522 13.9892 7.23787 -39.0586 310.763 1356.79 0.132815 0.11829 0.848418 -0.377315 -0.144679 -0.507731 2.26989 0.00544805 0.774357 0.0386109 0.454717 5.16827 0.0734134 1.98872 0.172573 1.22373 -35.2464 -0.668599 -11.8516 -0.368265 -6.91392 -13.5757 0.704465 -4.52671 0.35961 -3.00359 10.4193 -1.51467 3.89157 -0.805054 2.26083 29.0076 0.0505224 9.82528 0.0112756 0.348349 0.0154537 3.38024 167.911 1.58843 61.7249 0.557307 3.76703 0.57795 24.3932 1099.47 15.62 369.351 4.83638 9.6887 4.92298 125.06 -367.167 10.8779 -122.527 4.52907 5.17947 3.86179 -40.9483 329.262 1434.64 0.131541 0.121056 0.819328 -0.361925 -0.150575 -0.490557 2.22775 0.00530719 0.759836 0.0375924 0.446299 5.15608 0.0714098 1.9774 0.167939 1.21615 -34.1582 -0.649683 -11.4858 -0.357488 -6.69961 -13.1122 0.686495 -4.37208 0.350714 -2.90283 10.4826 -1.47193 3.90143 -0.781833 2.26912 28.383 0.0492095 9.61287 0.0109909 0.339139 0.0150544 3.30661 166.099 1.54507 60.9637 0.542096 3.66585 0.562174 24.0352 1066.78 15.1795 358.37 4.69969 9.40884 4.78397 121.343 -355.448 10.604 -118.616 4.41335 5.0549 3.76414 -39.6406 321.684 1404.65 -0.00956844 -0.00698421 -0.0838951 -0.065793 0.0895537 0.090166 -0.161602 -0.0781916 -0.0412704 -0.000448477 -0.0058871 -0.293609 0.286522 -0.0911262 0.175558 -0.000841167 3.49849 -2.86049 1.29262 -0.278682 0.875963 -2.36988 8.22007 -1.19602 5.86744 -0.58636 -6.31917 -9.23389 -2.3802 -3.95877 -1.10896 -2.057 -0.665453 -0.578878 -0.233582 -0.00521472 -0.219542 -0.122388 -9.41617 6.17937 -2.99427 2.13699 3.78394 2.13663 -0.907697 -109.268 59.3507 -39.1261 20.305 5.59694 20.4312 -14.7967 -64.1195 148.059 -28.7226 49.9229 105.683 48.7577 -14.3995 -23.3025 -95.8653 -0.0090295 -0.00609201 -0.082268 -0.0634007 0.0859458 0.0880679 -0.154815 -0.0760442 -0.0393529 -0.000431345 -0.00525197 -0.270442 0.278658 -0.083584 0.170751 0.002212 3.41652 -2.78191 1.26185 -0.270954 0.854773 -2.29425 7.99459 -1.15966 5.70649 -0.568131 -6.10501 -8.98028 -2.30127 -3.84997 -1.07032 -1.98054 -0.647177 -0.556312 -0.227167 -0.00503056 -0.213512 -0.116796 -8.83185 6.00977 -2.80336 2.07834 3.68033 2.07799 -0.846471 -106.562 57.7201 -38.1501 19.7472 5.44168 19.8699 -14.4236 -62.1684 143.997 -27.8703 48.5535 102.784 47.4202 -13.9828 -22.4928 -92.1405 -0.0170809 -0.0153462 -0.127808 0.264955 -0.0726211 0.0372013 -0.293617 -0.0312972 -0.10747 -0.141144 -0.0442869 -0.68132 -0.0384077 -0.261836 -0.53876 -0.0925882 5.30083 0.140308 1.85859 0.436347 1.09155 9.5518 1.52223 3.17652 0.935303 1.77378 5.08895 -0.47739 1.68592 -0.994187 1.14138 -3.75941 -0.266782 -1.33546 -0.0878393 -1.20327 -0.0939241 -0.501393 -22.2506 -0.829048 -8.16831 -0.284658 -11.6259 -0.302342 -3.23559 -165.261 -3.17593 -57.1025 -1.17607 -9.38363 -1.10805 -20.3228 258.506 28.7737 86.1138 10.2349 17.8079 10.0913 28.6739 -42.7133 -187.287 -0.0173101 -0.0166948 -0.122592 0.2562 -0.0677229 0.0352275 -0.291496 -0.0304407 -0.106502 -0.137282 -0.0442676 -0.700791 -0.0373568 -0.267385 -0.524001 -0.0977027 5.11979 0.13629 1.79566 0.424172 1.05437 9.26286 1.48004 3.08039 0.909342 1.7197 4.84644 -0.464629 1.60529 -0.967226 1.08934 -3.70673 -0.259481 -1.31567 -0.0854354 -1.17034 -0.0913532 -0.49327 -22.4631 -0.806364 -8.21879 -0.276869 -11.3074 -0.294069 -3.23851 -159.986 -3.0853 -55.2872 -1.14263 -9.12195 -1.07649 -19.6814 250.927 27.9766 83.5886 9.95144 17.3139 9.81186 27.8327 -41.9705 -184.908 -0.0168074 -0.0150928 -0.125761 0.260706 -0.0715328 0.0367082 -0.288952 -0.0113436 -0.110463 0.0287348 -0.0519228 -0.670309 0.0238061 -0.304182 0.22062 -0.161323 5.21572 0.146135 1.6822 0.0154011 0.927047 9.39848 0.857232 3.13826 0.609004 1.77777 5.01213 2.83378 1.91829 1.84053 1.31904 -3.69983 -0.0970322 -1.35429 -0.0322509 0.241894 -0.0349392 -0.532253 -21.8935 0.51278 -9.04171 0.171537 4.75235 0.200233 -4.17228 -162.606 -3.29307 -53.1356 -0.977883 -0.61974 -0.954958 -17.0368 254.355 16.749 84.9608 6.20173 11.9031 6.01289 28.4479 -42.0372 -184.314 -0.0170412 -0.016441 -0.120609 0.252074 -0.0666767 0.0347519 -0.286934 -0.0110347 -0.109405 0.0279339 -0.0516889 -0.689921 0.0231492 -0.308515 0.214533 -0.164518 5.03717 0.141959 1.62416 0.0147825 0.894413 9.11386 0.8333 3.04321 0.592001 1.7236 4.77216 2.75564 1.83143 1.78968 1.26221 -3.64857 -0.0943902 -1.33391 -0.0313728 0.23515 -0.0339874 -0.523259 -22.1123 0.49863 -9.06705 0.166803 4.62124 0.19471 -4.1491 -157.406 -3.19924 -51.4301 -0.949889 -0.598653 -0.927607 -16.4859 246.892 16.282 82.468 6.02897 11.5712 5.84538 27.6132 -41.3111 -182.005 -0.372323 0.264437 -1.48556 -1.75196 -0.743821 1.47392 -6.31053 -0.138828 -2.09789 -0.163319 -1.33102 11.561 -0.0610986 4.11257 0.0943078 2.61764 61.9662 -3.14935 20.85 -3.137 11.8451 -63.1408 -8.59582 -22.4025 -5.84527 -13.9829 53.0732 3.5868 16.6208 2.03733 10.9512 -80.4213 -1.1925 -26.7738 -0.40915 -1.44417 -0.405337 -8.90193 375.683 -1.30644 130.852 -0.442095 2.13476 -0.443034 47.3819 -1935.57 62.5164 -650.514 19.1537 61.6983 19.4631 -220.195 -1708.65 -163.727 -594.541 -62.9733 -111.624 -59.3031 -214.713 -911.589 -2087.69 -0.356535 0.271295 -1.4584 -1.69205 -0.746571 1.44106 -6.08994 -0.134997 -2.02449 -0.158739 -1.28494 11.5481 -0.0593941 4.10126 0.0919618 2.60684 60.5486 -3.06157 20.3727 -3.04932 11.5775 -61.1943 -8.35665 -21.7163 -5.68253 -13.5561 52.4364 3.49108 16.4385 1.98404 10.8157 -77.8108 -1.15959 -25.9043 -0.39786 -1.4037 -0.394152 -8.61258 371.937 -1.26999 129.451 -0.429756 2.0814 -0.430664 46.813 -1888.34 60.7728 -634.635 18.6187 59.972 18.9198 -214.817 -1657.9 -159.175 -576.934 -61.2245 -108.519 -57.6556 -208.388 -883.138 -2008.35 0.297439 -0.200722 1.14876 1.29695 1.08624 -1.33254 5.04468 0.0844428 1.77053 0.131787 1.1331 -8.75994 -0.0187551 -2.88568 0.0671911 -1.80109 -47.9012 3.08642 -15.6477 2.33812 -8.73709 46.7511 6.5252 16.522 4.45254 10.4689 -77.1721 -1.58666 -24.6888 -1.12728 -15.1239 64.3037 0.727549 22.203 0.251411 1.16496 0.257665 7.92447 -284.495 -0.413072 -94.1227 -0.13083 1.37296 -0.123623 -30.8335 1496.07 -61.8921 493.029 -19.0593 -45.8879 -19.5756 160.679 1265.21 124.129 439.06 48.3901 84.8986 45.3389 157.89 728.975 1705.36 0.285607 -0.20451 1.1262 1.25357 1.07168 -1.30096 4.87501 0.0821113 1.71151 0.128105 1.09571 -8.72 -0.0182582 -2.87337 0.0651868 -1.79186 -46.7729 3.00082 -15.2808 2.27291 -8.53516 45.3273 6.34397 16.0215 4.32881 10.1532 -75.5938 -1.54491 -24.1915 -1.09807 -14.8175 62.2732 0.707463 21.5049 0.244471 1.13244 0.250553 7.67731 -281.011 -0.402121 -92.982 -0.127372 1.33182 -0.120367 -30.4691 1458.88 -60.175 480.797 -18.5301 -44.6068 -19.0322 156.707 1227.94 120.683 426.16 47.0485 82.5409 44.0814 153.272 706.707 1644.04 0.297154 -0.200504 1.14755 1.29546 1.08698 -1.33208 5.03979 0.112679 1.75946 0.127427 1.1498 -8.75076 0.0270514 -2.67936 0.00936971 -1.52716 -47.851 3.06125 -16.0626 2.31273 -9.08372 46.6973 6.07602 16.4252 3.87965 10.3524 -77.2251 -2.07111 -25.519 -1.34439 -15.57 64.2412 0.967739 22.1018 0.336734 1.12783 0.336275 7.82205 -284.201 0.574881 -89.6406 0.200402 0.125952 0.203598 -26.5336 1494.5 -61.3708 501.487 -19.7897 -45.3624 -19.8292 169.21 1263.75 116.013 437.149 45.6534 74.5522 42.9309 156.34 728.266 1703.74 0.285321 -0.204319 1.12504 1.2521 1.07243 -1.30053 4.87018 0.109572 1.70072 0.123865 1.11193 -8.71153 0.0262908 -2.67287 0.00895223 -1.52555 -46.7245 2.97634 -15.6844 2.24821 -8.87237 45.2746 5.90711 15.9272 3.77164 10.0399 -75.6466 -2.01607 -24.9993 -1.30922 -15.2516 62.2118 0.94106 21.4063 0.327451 1.09632 0.327005 7.57763 -280.734 0.558712 -88.6263 0.194767 0.119038 0.197872 -26.2882 1457.37 -59.668 489.026 -19.2404 -44.0957 -19.2789 165.005 1226.52 112.79 424.3 44.3868 72.4784 41.7395 151.764 706.012 1642.43 0.00163435 0.00458041 -0.00759569 -0.00374522 0.0433513 -0.0168706 0.0287781 0.0128836 0.00935733 0.0207119 0.0047314 0.203827 -0.0800101 0.0661632 -0.0457939 0.0368993 0.321916 -0.915832 0.0887756 -1.1606 0.0604621 -0.130833 1.56876 -0.0398847 0.697453 -0.0320664 -3.05215 0.114201 -1.14894 0.123807 -0.764798 0.371347 0.109652 0.121849 0.0386073 0.176451 0.0358222 0.0393483 6.66153 -1.72544 2.18287 -0.596812 -0.985868 -0.585078 0.702946 -10.1081 19.0406 -2.99052 6.49659 24.1308 6.24441 -0.756567 -3.50299 28.3004 -1.10145 9.80856 12.5774 9.80192 -0.325163 4.23541 28.5888 0.00181487 0.00502611 -0.00793848 -0.00316416 0.0412235 -0.0160999 0.0299054 0.0125308 0.00974061 0.0201473 0.00498782 0.210556 -0.0778127 0.0684591 -0.044527 0.0383583 0.324551 -0.890638 0.0901851 -1.12868 0.0611324 -0.118609 1.52583 -0.0359043 0.678401 -0.029446 -2.93517 0.111177 -1.10631 0.120515 -0.737118 0.377464 0.106649 0.12395 0.0375499 0.171641 0.0348412 0.0400892 6.74448 -1.67805 2.21164 -0.580421 -0.958594 -0.569009 0.71327 -10.0693 18.5168 -2.98847 6.31789 23.467 6.07263 -0.762783 -3.251 27.5259 -1.01912 9.54013 12.2338 9.53364 -0.298781 4.25789 28.6959 -0.00960419 -0.0154347 -0.0224401 0.191216 -0.0389484 -0.166084 -0.167755 0.0242572 -0.054469 0.0391201 -0.0321202 -0.693767 0.0336541 -0.213877 0.104353 -0.12512 0.907816 -0.385436 0.371453 -0.772438 0.215523 6.88367 -0.819098 2.3191 -0.569101 1.40586 2.68192 0.963358 1.04329 -1.39007 0.687348 -2.15909 0.206035 -0.707767 0.0682479 0.331284 0.0686464 -0.228182 -22.7463 0.725147 -7.20977 0.247442 2.24446 0.248991 -2.15963 -28.0636 7.97731 -10.8052 2.93268 16.022 2.6392 -4.52727 186.208 -13.8528 62.5691 -4.96414 -9.60727 -4.74627 21.1674 -24.5942 -130.264 -0.0103499 -0.0175702 -0.0193551 0.183825 -0.0336792 -0.162903 -0.171736 0.0235876 -0.0558407 0.0380286 -0.0329685 -0.729919 0.0327253 -0.226422 0.101444 -0.132756 0.831522 -0.375095 0.344031 -0.751518 0.199172 6.65604 -0.797195 2.24251 -0.553894 1.35947 2.45963 0.936417 0.964983 -1.35239 0.638535 -2.17287 0.200348 -0.712726 0.0663639 0.322041 0.0667514 -0.230074 -23.3124 0.705135 -7.40906 0.240613 2.18189 0.242118 -2.233 -26.2243 7.76332 -10.1502 2.85384 15.5881 2.56841 -4.28215 180.399 -13.4831 60.6183 -4.83153 -9.35104 -4.61954 20.5081 -24.5405 -130.683 0.00337011 0.00544819 0.00783566 -0.0664014 0.0109839 0.0584772 0.0588747 0.00894026 0.020996 -0.00688285 0.0124084 0.244892 -0.0203169 0.0891732 -0.125261 0.0530452 -0.31689 -0.405772 -0.0885745 -0.333729 -0.035668 -2.39029 -0.470734 -0.831974 0.158625 -0.514046 -0.750968 -6.74141 -0.299653 -3.79998 -0.165283 0.75779 0.0761635 0.2644 0.0251396 -0.0580238 0.0236759 0.0955275 8.02925 -0.437945 2.83997 -0.148612 -2.69942 -0.163876 1.0525 9.79502 8.4582 2.91643 2.42242 6.9619 2.93234 0.750509 -64.6581 -8.82104 -22.208 -2.98024 2.63225 -2.84569 -7.80584 8.63222 45.8236 0.00363404 0.00620236 0.00674868 -0.0638223 0.00919918 0.0573584 0.0602908 0.00869615 0.021432 -0.0066877 0.0126787 0.257661 -0.0197575 0.0932288 -0.121807 0.0554984 -0.290049 -0.394549 -0.08006 -0.324467 -0.0310039 -2.31103 -0.457607 -0.804572 0.154418 -0.497183 -0.677854 -6.55618 -0.273888 -3.6955 -0.150171 0.762783 0.0740839 0.265754 0.0244532 -0.0563781 0.0230297 0.0957853 8.22923 -0.425886 2.90228 -0.14452 -2.62498 -0.159364 1.07045 9.14865 8.22426 2.7098 2.35533 6.76871 2.85127 0.687232 -62.6367 -8.57519 -21.516 -2.89714 2.56264 -2.76631 -7.56396 8.61469 45.9762 0.0997429 0.135092 0.567795 -1.00052 -0.682379 0.328298 1.7186 -0.0426772 0.55826 -0.040702 0.342064 5.96629 0.0379133 1.82769 0.0871457 1.04585 -23.4999 -1.0199 -8.11883 -0.709731 -4.66731 -36.0234 3.10453 -12.2177 2.08847 -7.90196 48.6822 -2.2863 15.0908 -1.34266 8.32768 22.0217 -0.359858 7.22029 -0.118454 -0.331059 -0.118377 2.32509 194.519 0.823609 61.3866 0.277092 1.93205 0.263241 18.141 732.128 22.3564 250.464 8.08843 16.1136 7.57055 87.5999 -974.506 51.1582 -328.921 15.8866 34.2155 16.2155 -112.438 250.3 1241.26 0.102019 0.144096 0.539945 -0.962419 -0.68451 0.326128 1.71408 -0.0414873 0.557176 -0.0394972 0.341267 6.07668 0.0368971 1.869 0.0849722 1.07213 -22.5996 -0.990714 -7.81039 -0.688836 -4.48735 -34.8425 3.0222 -11.8181 2.0332 -7.64634 48.0843 -2.22107 14.9232 -1.30343 8.24783 21.78 -0.349823 7.14324 -0.11515 -0.321227 -0.115075 2.30177 195.092 0.80153 61.6745 0.269669 1.88373 0.256202 18.3019 706.721 21.7179 241.808 7.8581 15.6419 7.35454 84.5949 -944.288 49.8061 -318.733 15.4687 33.3135 15.788 -108.964 246.515 1227.02 -0.0985439 -0.133766 -0.555402 0.995941 0.603185 -0.299519 -1.69829 0.039559 -0.592233 0.075143 -0.384906 -5.9096 -0.0412704 -1.97625 0.149238 -1.22384 22.9836 1.26812 7.85824 1.11833 4.44217 35.8576 -3.41245 12.4407 -2.19012 7.78178 -43.0772 3.78225 -13.5307 3.00443 -7.90278 -21.7628 0.333369 -7.48057 0.111988 0.624218 0.107762 -2.64916 -192.69 -0.89596 -64.3887 -0.3131 3.16671 -0.30978 -21.6098 -716.01 -27.4962 -243.239 -9.28991 -24.586 -9.60005 -83.9566 970.014 -56.7391 332.446 -17.8785 -36.0665 -18.3718 116.849 -247.365 -1227.74 -0.100872 -0.142855 -0.527845 0.957922 0.60757 -0.298166 -1.69449 0.0384546 -0.590271 0.0729925 -0.382966 -6.0226 -0.0401622 -2.01383 0.144922 -1.24544 22.0965 1.23211 7.55664 1.08621 4.2682 34.6805 -3.32168 12.0348 -2.13207 7.52931 -42.636 3.67595 -13.4069 2.91957 -7.83517 -21.5296 0.324061 -7.39683 0.108861 0.606335 0.10475 -2.6171 -193.337 -0.871897 -64.6018 -0.304689 3.07505 -0.301465 -21.678 -691.025 -26.7165 -234.774 -9.02657 -23.8816 -9.3283 -81.0494 939.906 -55.234 322.157 -17.406 -35.1138 -17.8852 113.252 -243.673 -1213.96 -0.0899288 -0.12296 -0.484952 0.945493 0.181384 -0.109013 -1.55113 0.0376713 -0.547411 0.0388961 -0.359021 -5.43976 -0.0316214 -1.99688 -0.0200137 -1.3194 20.0553 1.1595 6.2375 0.985543 3.28454 34.039 -3.67647 11.8252 -2.57367 7.46557 -13.2065 2.66649 -2.92183 1.8519 -1.44333 -19.8826 0.317581 -6.88948 0.104316 0.317163 0.106658 -2.46875 -177.45 -0.687394 -63.1298 -0.240716 -0.4796 -0.233331 -23.6554 -624.647 -25.094 -199.311 -8.76467 -21.6545 -8.65121 -60.7273 920.794 -61.7515 315.857 -19.6109 -43.1659 -20.3612 111.143 -226.026 -1125.02 -0.0923588 -0.132004 -0.459658 0.909145 0.196788 -0.112705 -1.55023 0.0366193 -0.546297 0.0377429 -0.357561 -5.5583 -0.0307774 -2.03144 -0.0196779 -1.33691 19.2554 1.12651 5.98268 0.95711 3.14374 32.9169 -3.57837 11.4379 -2.50503 7.22282 -13.5655 2.59089 -3.08266 1.79875 -1.54903 -19.6913 0.308711 -6.81871 0.101401 0.307729 0.103679 -2.44057 -178.356 -0.669042 -63.3244 -0.234286 -0.471042 -0.227109 -23.6498 -602.312 -24.381 -192.1 -8.51597 -21.0314 -8.40572 -58.4738 892.131 -60.1074 306.055 -19.0904 -42.0174 -19.8195 107.713 -222.837 -1113.52 0.00108951 0.00325123 -0.0171149 -0.0349957 0.30138 -0.141358 0.0199343 -0.00818684 0.00388906 -0.0156804 -0.00130063 0.14923 0.0538949 0.0349821 0.031288 0.00446326 0.720614 0.710691 0.264184 0.966471 0.203866 -1.25712 -1.22972 -0.408058 -0.461597 -0.274889 -21.3114 1.61059 -6.92824 0.624721 -4.24987 0.260311 -0.0696046 0.0633773 -0.0245328 -0.133204 -0.0228324 0.00534407 4.92474 1.16255 1.32376 0.401445 0.676174 0.391721 0.228025 -22.5787 -14.8234 -8.04015 -4.98508 -20.1522 -4.84501 -3.00758 -33.9814 -22.3676 -11.1393 -7.81911 -8.45354 -7.87617 -3.59483 2.98627 20.7222 0.00138374 0.0039838 -0.017438 -0.0333472 0.291758 -0.137035 0.0221445 -0.00796092 0.00470292 -0.0152443 -0.000709375 0.162858 0.052417 0.0399357 0.0304433 0.00789566 0.71733 0.691259 0.262464 0.940032 0.20162 -1.21019 -1.19578 -0.392707 -0.448792 -0.26484 -20.6787 1.56653 -6.72211 0.607725 -4.12359 0.276622 -0.0676838 0.0694691 -0.023856 -0.129499 -0.0222022 0.00781637 5.17183 1.13067 1.41497 0.390437 0.657918 0.380981 0.264364 -22.3022 -14.4181 -7.93455 -4.84877 -19.6009 -4.71254 -2.96383 -32.8244 -21.7502 -10.7586 -7.6033 -8.21907 -7.65883 -3.47105 3.10383 21.436 -0.00108039 -0.00322257 0.0169432 0.0346425 -0.298303 0.139905 -0.0197522 0.0126069 -0.00744507 0.0428365 -0.00387474 -0.147821 0.0217965 -0.0495663 0.183849 -0.0249543 -0.713306 -0.331467 -0.18443 -0.59168 -0.084141 1.24448 0.971034 0.41356 0.481728 0.259563 21.0941 0.345119 7.13996 0.792158 4.51169 -0.257873 0.107206 -0.0933308 0.0355143 0.364216 0.0362944 -0.0361099 -4.87729 0.469951 -1.63262 0.16003 3.96387 0.164828 -0.55065 22.3489 6.93214 6.35457 2.55177 12.3532 2.33131 1.41718 33.6405 17.6963 11.2008 6.14968 8.8157 6.13775 3.7196 -2.95797 -20.523 -0.00136864 -0.00394013 0.0172557 0.0330169 -0.288791 0.135631 -0.0219144 0.0122597 -0.00814363 0.041655 -0.00431325 -0.161147 0.0211966 -0.0540059 0.178788 -0.0277559 -0.709906 -0.322443 -0.184792 -0.575528 -0.0851178 1.19815 0.944196 0.398138 0.468373 0.249983 20.4682 0.335489 6.92832 0.770263 4.37841 -0.2738 0.104253 -0.0984498 0.0345361 0.354171 0.0352948 -0.0376873 -5.11834 0.457017 -1.7129 0.155626 3.85477 0.160292 -0.577314 22.0721 6.74342 6.29303 2.48225 12.0159 2.26784 1.41634 32.4972 17.2073 10.8199 5.97972 8.57135 5.96815 3.59287 -3.07247 -21.2176 0.00253162 0.00817161 -0.0464761 -0.0884392 0.804073 -0.385708 0.0466892 0.00420404 0.0181011 -0.00905527 0.0105903 0.375739 -0.0122114 0.155642 -0.102645 0.102628 1.95578 -0.325325 0.778236 -0.176333 0.529988 -3.17653 0.600022 -1.09365 0.987489 -0.689117 -56.8603 -1.66119 -19.0958 -1.39116 -11.8253 0.611147 0.035855 0.225422 0.0119694 -0.0765922 0.0117854 0.0892879 12.4066 -0.262986 4.79248 -0.0885883 -2.2104 -0.101322 2.02994 -61.2687 6.67334 -23.0917 1.86938 3.55527 2.17111 -9.40376 -85.8622 10.4016 -29.2752 3.93779 17.5187 3.7836 -10.1864 7.01912 50.5915 0.00330089 0.0100739 -0.047252 -0.0842317 0.778511 -0.373976 0.0525427 0.00409171 0.0199864 -0.00879206 0.0117372 0.41129 -0.011872 0.166673 -0.0997908 0.10901 1.94479 -0.316195 0.771187 -0.171257 0.52411 -3.05721 0.584035 -1.05289 0.960727 -0.663724 -55.1759 -1.61518 -18.5303 -1.35257 -11.4758 0.655068 0.0348969 0.239499 0.0116496 -0.0743652 0.0114707 0.093614 13.0552 -0.255679 4.99098 -0.0861259 -2.14893 -0.098509 2.08444 -60.4752 6.48601 -22.7557 1.81668 3.45276 2.11014 -9.24604 -82.9253 10.1248 -28.2777 3.83274 17.044 3.6827 -9.84186 7.34278 52.5218 -0.0963573 -0.0912281 -0.612524 0.406946 -0.280285 0.562324 -1.64866 0.0387987 -0.507312 -0.00365184 -0.270123 -3.99482 -0.0279203 -1.12706 -0.141534 -0.547961 25.4352 0.440699 8.97745 -0.0998004 5.30139 14.6497 -2.15592 5.1733 -1.43893 3.13906 19.6817 -0.347386 6.46546 -0.115689 4.13578 -21.0766 0.327015 -6.67003 0.107303 -0.0455314 0.107994 -1.98485 -129.882 -0.6061 -38.8966 -0.200814 -3.08745 -0.19485 -10.0168 -793.301 -10.4019 -275.339 -3.24242 0.615339 -3.30603 -98.8165 396.285 -36.9315 137.452 -11.2411 -24.5576 -11.3795 49.3928 -239.283 -1060.31 -0.0958635 -0.0941781 -0.590448 0.39121 -0.26364 0.543952 -1.6217 0.0377258 -0.499496 -0.00358913 -0.266395 -4.00279 -0.0271644 -1.13537 -0.137743 -0.556512 24.6275 0.428091 8.6943 -0.0976668 5.13363 14.1652 -2.09798 5.00375 -1.40031 3.03629 18.8246 -0.338909 6.18213 -0.113531 3.95843 -20.6537 0.317971 -6.53891 0.104335 -0.0446008 0.105007 -1.94775 -128.854 -0.58969 -38.6754 -0.19538 -3.00472 -0.189582 -10.0245 -769.246 -10.1058 -267.017 -3.14985 0.611056 -3.21176 -95.8464 383.92 -35.9402 133.181 -10.9404 -23.8995 -11.0748 47.8704 -234.039 -1039.72 -0.157937 -0.144753 -1.08327 0.434596 1.16655 0.207228 -2.69685 0.0308858 -0.843662 0.0447863 -0.499416 -6.30692 0.0515833 -1.96886 0.162755 -1.17538 45.0224 0.232265 15.765 -0.283694 9.47683 15.6457 0.820368 4.98988 0.646927 3.03163 -82.753 2.57699 -27.3135 1.42538 -16.0541 -34.4539 0.25778 -11.0205 0.084486 0.357371 0.0857595 -3.37119 -204.718 1.10638 -65.3833 0.381849 3.45549 0.359828 -19.9546 -1404.62 -7.01548 -484.892 -1.02598 3.31416 -2.06691 -172.364 423.232 16.9283 137.138 4.96798 13.1904 5.31566 43.1184 -391.025 -1715.45 -0.15587 -0.146532 -1.04798 0.417852 1.14396 0.198444 -2.64212 0.0300297 -0.826947 0.0435173 -0.489596 -6.25785 0.0501562 -1.95621 0.158189 -1.168 43.6711 0.225351 15.2935 -0.276546 9.19323 15.1293 0.796541 4.82386 0.628235 2.93089 -80.8155 2.50513 -26.6754 1.38518 -15.6807 -33.6723 0.250633 -10.7728 0.082143 0.347224 0.0833815 -3.29698 -201.774 1.07577 -64.4813 0.371285 3.3585 0.349865 -19.705 -1363.66 -6.81169 -470.776 -0.99406 3.23649 -2.00646 -167.361 410.045 16.44 132.85 4.82338 12.8114 5.16174 41.7591 -381.688 -1677.34 -0.150539 -0.142344 -0.994563 0.476146 0.829844 0.231488 -2.57299 0.0326732 -0.839987 -0.0192501 -0.493162 -6.21581 0.0556917 -2.22946 -0.0455877 -1.35926 41.319 0.235778 13.778 -0.0604063 8.05422 17.1367 0.340723 5.5265 -0.0173194 3.45453 -58.9513 -0.811869 -20.3545 -0.284543 -12.4955 -32.8819 0.273208 -10.8162 0.0870999 -0.186309 0.0992276 -3.50778 -201.909 1.19507 -70.7223 0.408077 -1.03733 0.397374 -25.8193 -1288.91 -6.90823 -430.587 -1.66952 -1.11806 -2.21399 -144.231 463.522 8.47164 151.296 1.97192 1.34379 2.49033 48.3263 -373.242 -1652.17 -0.149138 -0.145362 -0.960579 0.457279 0.818431 0.221406 -2.52559 0.0317663 -0.824688 -0.0187694 -0.484306 -6.19456 0.0541496 -2.21811 -0.0444554 -1.35191 40.0458 0.228657 13.3532 -0.0595176 7.80489 16.5617 0.329795 5.33982 -0.0179681 3.33861 -57.7354 -0.790927 -19.9301 -0.278024 -12.2336 -32.1769 0.265623 -10.5853 0.0846803 -0.181601 0.096475 -3.43357 -199.588 1.16197 -69.8559 0.396776 -1.01143 0.386364 -25.4696 -1250.63 -6.7051 -417.797 -1.61917 -1.07136 -2.14875 -139.945 448.91 8.21065 146.511 1.90787 1.28661 2.41234 46.7881 -364.679 -1617.62 0.0016438 0.000577676 0.0120483 -0.00897906 0.0119363 -0.0122587 0.0280952 0.025144 0.0377931 0.0559419 0.00275249 0.0257433 -0.106288 0.0408498 0.022122 -0.0361459 -0.500631 0.0184232 0.0913023 -0.271786 -0.00212734 -0.323583 -1.83697 -0.439299 -0.857719 -0.373615 -0.842789 -2.17592 -0.270142 -0.808691 -0.382698 0.359045 0.213946 0.361578 0.0761583 0.476132 0.0708618 0.282269 0.841737 -2.29237 0.976635 -0.791288 0.477353 -0.759464 0.789146 15.6176 -0.359085 -0.156037 0.138236 5.68408 -0.17723 -3.49632 -8.75625 -33.203 -8.90419 -12.3188 -15.514 -11.7436 -6.92411 4.07552 14.9917 0.00162843 0.000637264 0.0116448 -0.00866944 0.0114848 -0.0118816 0.0275771 0.0244539 0.0368402 0.0544068 0.00272794 0.0266639 -0.10337 0.0402713 0.0215161 -0.0348273 -0.485374 0.0179246 0.0893039 -0.264317 -0.00176132 -0.313561 -1.78653 -0.426859 -0.834162 -0.363129 -0.815271 -2.11618 -0.261263 -0.786478 -0.37131 0.351343 0.208074 0.352371 0.0740681 0.463066 0.0689169 0.274761 0.853726 -2.22944 0.961536 -0.769565 0.464277 -0.738615 0.771394 15.1574 -0.349375 -0.162321 0.134392 5.52788 -0.172414 -3.40391 -8.49531 -32.2912 -8.65289 -11.9805 -15.0879 -11.4211 -6.73174 3.98197 14.6979 0.00521679 0.00188722 0.0380035 -0.0283123 0.0375715 -0.0386546 0.0889606 -0.037922 0.0400405 -0.0908735 0.0198693 0.0827202 -0.0433033 0.0412639 -0.222531 0.00595214 -1.58032 0.0265433 -0.313244 0.321383 -0.165334 -1.02121 1.49126 -0.459171 0.80468 -0.401049 -2.65627 -0.314217 -0.572318 -0.278576 -0.462211 1.13602 -0.322431 0.467239 -0.107759 -0.772263 -0.10763 0.21311 2.69031 -0.933876 1.19234 -0.317574 -4.79877 -0.315795 0.59204 49.3121 -0.47566 12.0266 -0.255863 -6.59639 -0.245401 1.18179 -27.6423 26.78 -11.3664 9.94211 14.4263 9.47397 -5.10918 12.8901 47.463 0.00512098 0.00195558 0.0368444 -0.0274345 0.0363429 -0.0375288 0.0869218 -0.0368809 0.039076 -0.0883781 0.0194051 0.0830413 -0.0421144 0.040996 -0.21642 0.00630858 -1.53453 0.0258259 -0.303836 0.312575 -0.160305 -0.991358 1.45035 -0.445959 0.78261 -0.389674 -2.57637 -0.305568 -0.554275 -0.270907 -0.448117 1.10827 -0.313579 0.455559 -0.104801 -0.751057 -0.104675 0.207643 2.67236 -0.908235 1.17826 -0.308854 -4.667 -0.307125 0.582017 47.9083 -0.462837 11.6797 -0.248918 -6.4156 -0.238742 1.14367 -26.8507 26.0454 -11.0435 9.66936 14.0306 9.21407 -4.96526 12.5655 46.3477 0.218537 0.0421117 1.61016 1.88221 -0.873941 -2.08819 3.68821 0.0541641 1.1941 0.0956441 0.688575 1.62447 -0.0567455 0.54187 0.159563 0.323464 -67.1867 1.98021 -20.5306 1.27182 -12.6455 67.8169 -0.858439 22.9857 0.148823 13.5403 61.3518 5.09378 20.8 3.76512 12.204 46.9352 0.467464 15.3531 0.15345 0.845544 0.153502 4.92643 50.4836 -1.22249 16.841 -0.415036 3.45374 -0.448448 5.62236 2098.88 -37.9341 662.204 -11.2291 -22.5852 -11.4023 196.87 1835.02 -6.2992 619.095 -4.41768 9.24884 -4.04962 211.223 531.636 1819.31 0.20561 0.0233922 1.5829 1.81585 -0.821126 -2.04032 3.52804 0.0526519 1.14164 0.0928978 0.657801 1.20108 -0.0552218 0.400605 0.15488 0.23861 -65.695 1.92421 -20.0853 1.23496 -12.37 65.6899 -0.838869 22.266 0.141887 13.1151 58.6474 4.95054 19.8882 3.65849 11.6635 45.1455 0.454416 14.7643 0.149165 0.821305 0.149215 4.73523 40.9278 -1.18967 13.6527 -0.403896 3.35241 -0.436397 4.55763 2048.6 -36.8586 646.486 -10.9094 -21.9246 -11.078 192.295 1779.86 -6.19839 600.5 -4.32155 8.9435 -3.96288 204.889 512.778 1741.95 0.249567 0.0288917 1.49762 0.815652 -0.279729 -1.32352 4.23551 -0.00542267 1.43888 0.0230009 0.882568 1.17864 0.0422059 0.210605 -0.0507673 0.0941863 -62.3876 -1.74111 -19.6918 -0.745106 -11.0108 29.3992 -3.22133 9.95044 -2.13216 6.03375 19.6208 -0.607779 6.55235 -0.440408 3.51007 54.0011 -0.0383894 18.2402 -0.0211508 0.232528 -0.0114433 6.23812 37.4016 0.911363 8.53981 0.306382 -1.08539 0.305778 0.218116 1947.89 39.2601 627.603 11.8562 19.0998 11.7264 195.402 795.597 -54.1598 268.162 -19.4309 -35.6415 -18.4666 91.3939 612.246 2050.63 0.240277 0.0219136 1.46248 0.788085 -0.2619 -1.29052 4.09849 -0.00528275 1.39245 0.0223269 0.85416 1.01288 0.0410354 0.160315 -0.0494801 0.0648461 -60.7992 -1.69389 -19.1929 -0.72534 -10.7338 28.4987 -3.13431 9.64607 -2.07463 5.84929 18.7229 -0.592296 6.25245 -0.429472 3.34134 52.3422 -0.0374117 17.6805 -0.0205958 0.225782 -0.0111549 6.04717 33.4978 0.886088 7.34543 0.297883 -1.05789 0.297293 -0.108473 1897 38.1944 611.242 11.5348 18.5898 11.4085 190.33 772.071 -52.6985 260.237 -18.9063 -34.6812 -17.9683 88.6962 593.938 1984.69 0.167575 0.025265 0.962233 0.418915 0.577961 -1.18972 2.84728 -0.0473664 1.00917 0.00228152 0.562052 1.06558 0.0207463 0.356684 -0.0825822 0.0277839 -40.0667 -2.09671 -12.6402 -0.766852 -7.13559 15.1066 0.545466 4.8784 0.255095 2.94486 -40.981 -0.58693 -13.1738 -0.472245 -8.33361 36.3158 -0.397726 12.6229 -0.138097 0.0442188 -0.127827 4.56139 34.2118 0.448459 11.4397 0.160578 -1.77216 0.159023 3.89432 1250.79 45.574 402.867 14.8383 18.2648 14.6462 125.312 408.88 11.8965 133.582 1.96032 6.06779 2.91909 42.7187 411.816 1399.83 0.162101 0.022354 0.937959 0.405559 0.565735 -1.15825 2.76168 -0.0460694 0.978988 0.00220362 0.545124 0.988498 0.0201725 0.330935 -0.0803534 0.0174288 -39.0113 -2.03936 -12.3082 -0.746048 -6.94876 14.6584 0.529989 4.73329 0.247733 2.85727 -39.9849 -0.571249 -12.8552 -0.459696 -8.1308 35.2556 -0.386836 12.2553 -0.134316 0.0428751 -0.124327 4.42911 32.2411 0.436056 10.7815 0.156138 -1.72434 0.154625 3.67247 1217.38 44.3273 392.119 14.4324 17.7686 14.2456 121.977 397.051 11.5608 129.713 1.90333 5.89473 2.83588 41.4783 399.973 1357.94 -0.227997 -0.0336034 -1.33217 -0.664629 -0.0517918 1.26333 -3.87214 0.00861369 -1.37446 -0.111097 -0.876016 -1.40513 -0.0579854 -0.773021 -0.28847 -0.607941 55.4806 2.09479 17.3452 0.781714 9.56454 -23.9633 2.11994 -8.46158 0.932435 -5.19593 3.78603 0.696588 0.984535 -0.135649 0.483209 -49.3798 0.0661939 -17.1813 0.0313232 -0.978806 0.02311 -6.20914 -44.9798 -1.25193 -21.5685 -0.442833 -6.23338 -0.471744 -11.5494 -1732.08 -46.2832 -554.606 -14.6391 -19.4626 -14.4956 -170.408 -648.559 35.0151 -224.937 12.3975 14.5109 12.0066 -80.697 -559.918 -1899.68 -0.220138 -0.0286226 -1.29952 -0.642988 -0.0570305 1.23084 -3.75223 0.00838311 -1.33218 -0.10802 -0.849226 -1.27903 -0.0563858 -0.722597 -0.280482 -0.573698 54.0391 2.03767 16.8964 0.760706 9.31854 -23.2442 2.06267 -8.20881 0.907498 -5.04094 3.91785 0.678254 1.03627 -0.131168 0.517432 -47.9085 0.0644267 -16.671 0.0304802 -0.9517 0.0224924 -6.02577 -41.8573 -1.2174 -20.3466 -0.430619 -6.06076 -0.458735 -11.022 -1686.23 -45.0206 -539.95 -14.2399 -18.9378 -14.1003 -165.922 -629.649 34.0706 -218.393 12.063 14.1244 11.6827 -78.3578 -543.562 -1841.2 0.00948443 0.0156361 0.0200941 -0.179506 0.0249121 0.162499 0.165667 -0.0161145 0.0565178 -0.0259966 0.0317616 0.702135 0.0839021 0.218529 -0.000163144 0.120924 -0.810487 0.821697 -0.351555 0.841407 -0.186145 -6.46114 1.08379 -2.23713 0.854571 -1.3861 -1.6891 5.73732 -0.787881 2.73331 -0.558918 2.13225 -0.136771 0.722161 -0.0482659 -0.219665 -0.0449715 0.248579 23.0136 1.81029 7.33907 0.626133 0.00275751 0.609855 2.22763 25.0289 -17.0597 10.0527 -5.76533 -17.4627 -5.32131 4.44548 -174.769 18.6882 -59.8156 6.29668 14.8012 6.1073 -20.9781 24.2885 129.876 0.0102219 0.0177368 0.0171018 -0.172461 0.0200762 0.1594 0.169608 -0.0156685 0.0578005 -0.0252656 0.0326 0.737425 0.0816038 0.230736 -0.000115152 0.128548 -0.737451 0.799378 -0.324875 0.818592 -0.170719 -6.24555 1.05462 -2.16295 0.831523 -1.34035 -1.49577 5.58032 -0.717154 2.65875 -0.513972 2.14593 -0.132985 0.726446 -0.0469306 -0.213487 -0.0437265 0.249817 23.5587 1.7607 7.53027 0.608982 0.00362031 0.593151 2.29762 23.2851 -16.5963 9.42238 -5.60872 -16.9892 -5.17687 4.20398 -169.282 18.1856 -57.9431 6.12745 14.4023 5.94317 -20.325 24.2361 130.259 0.00397403 0.0111705 -0.0182001 -0.0149547 0.131603 -0.0532236 0.0700413 -0.019604 0.0231781 -0.0535692 0.0145612 0.497459 -0.0321038 0.161262 -0.214011 0.0963034 0.771945 0.414913 0.249398 0.69206 0.151813 -0.528957 -1.17965 -0.179387 -0.612414 -0.110925 -9.27452 0.0836665 -2.89142 -0.0283103 -1.70231 0.904069 -0.166634 0.300086 -0.0550252 -0.455069 -0.0563792 0.0994965 16.262 -0.691913 5.32416 -0.235922 -4.61135 -0.24307 1.7135 -24.245 -8.67165 -7.93307 -3.22068 -14.4456 -2.94744 -2.55051 -14.2235 -21.3641 -4.80084 -7.4522 -11.1049 -7.36891 -1.63762 10.3129 69.7097 0.00442813 0.0122917 -0.0190781 -0.0133491 0.125647 -0.050994 0.0729095 -0.0190638 0.0241414 -0.0520889 0.0151268 0.5146 -0.0312198 0.167111 -0.208112 0.0998364 0.779419 0.403658 0.252163 0.673221 0.153468 -0.492865 -1.14694 -0.167252 -0.595371 -0.103532 -8.93698 0.0816469 -2.78433 -0.0272667 -1.63887 0.920007 -0.162043 0.305456 -0.0535088 -0.442494 -0.0548257 0.101316 16.4798 -0.67286 5.39962 -0.229425 -4.48423 -0.236376 1.74048 -24.1759 -8.43639 -7.9153 -3.13321 -14.0524 -2.86745 -2.54793 -13.4437 -20.7718 -4.53891 -7.24559 -10.7959 -7.16464 -1.54905 10.3765 70.0247 -0.0100171 -0.0165028 -0.0212196 0.189772 -0.0271566 -0.171568 -0.175005 0.00941422 -0.0658818 -0.0109019 -0.0382591 -0.741296 -0.0212735 -0.279728 -0.124211 -0.164373 0.855669 -0.39407 0.239865 -0.11582 0.0934599 6.83051 -0.547124 2.36557 0.0545031 1.46112 1.84321 -6.55072 0.5902 -3.55742 0.298287 -2.25258 0.0797557 -0.815471 0.0264323 -0.0943068 0.0277145 -0.31507 -24.2997 -0.459569 -8.80631 -0.157466 -2.68559 -0.180568 -3.40569 -26.4219 8.15956 -7.8805 2.36365 2.36229 2.40211 -2.03604 184.76 -8.9508 63.2445 -3.0858 1.64412 -2.9276 22.1834 -25.6601 -137.182 -0.010804 -0.0187422 -0.0180395 0.182309 -0.0219924 -0.168308 -0.179235 0.00915191 -0.0670894 -0.0106211 -0.039029 -0.779017 -0.0206948 -0.291425 -0.120848 -0.171508 0.77813 -0.383505 0.215158 -0.11294 0.079916 6.60234 -0.532717 2.28703 0.05257 1.41281 1.6362 -6.37142 0.521746 -3.46027 0.258594 -2.26759 0.0775333 -0.818744 0.0256956 -0.0918757 0.0269425 -0.315002 -24.8851 -0.447066 -8.98245 -0.153182 -2.61287 -0.175651 -3.45177 -24.5719 7.94082 -7.28707 2.30052 2.30366 2.33791 -1.85301 178.954 -8.71615 61.263 -3.00495 1.5911 -2.85098 21.4922 -25.6094 -137.618 -0.236418 0.0162979 -1.2665 -0.843112 -0.450431 1.37662 -4.01259 -0.0327174 -1.2835 -0.0347935 -0.764294 0.765551 -0.0500661 0.480545 0.124787 0.378146 52.7648 -0.5629 17.431 -1.14942 9.91982 -30.3941 -3.14392 -10.106 -1.20909 -6.14822 32.0559 1.71873 10.5305 1.08086 6.9045 -51.16 -0.285653 -16.6029 -0.0946242 -0.330907 -0.096864 -5.22687 25.4412 -1.07902 13.3438 -0.36263 2.6985 -0.360435 7.70471 -1647.49 9.14875 -546.974 5.12218 20.8756 3.47898 -180.932 -822.568 -60.8746 -273.982 -20.5057 -24.768 -19.8338 -91.03 -580.041 -1806.61 -0.227673 0.0215695 -1.23726 -0.815182 -0.447452 1.34191 -3.88325 -0.031811 -1.24186 -0.033799 -0.739447 0.867883 -0.0486807 0.508509 0.12146 0.392504 51.4312 -0.546913 16.991 -1.11723 9.67083 -29.4734 -3.05632 -9.79968 -1.17497 -5.96203 31.5082 1.67266 10.3524 1.05226 6.78188 -49.5924 -0.277741 -16.0927 -0.0920031 -0.321488 -0.0941813 -5.06516 27.4032 -1.04916 13.8652 -0.352593 2.62654 -0.350456 7.78965 -1604.66 8.88647 -532.761 4.97784 20.2894 3.3798 -176.235 -798.429 -59.1801 -265.94 -19.9346 -24.0713 -19.2814 -88.3565 -562.73 -1748.1 0.205756 -0.0140143 1.09432 0.701479 0.653172 -1.32545 3.49268 0.0113918 1.11313 0.0537481 0.700479 -0.655756 -0.0371175 -0.309174 -0.00293081 -0.150295 -45.5886 0.929498 -15.49 1.17399 -8.81217 25.2888 2.43787 8.82942 0.74733 5.50124 -46.3781 -0.622146 -15.3781 -0.728756 -9.5718 44.5333 0.103292 14.4178 0.0356904 0.487629 0.0379544 4.52755 -21.7674 -0.801227 -9.21206 -0.273635 -0.0692913 -0.260612 -4.30358 1423.4 -17.1257 481.517 -7.64985 -21.8007 -6.1283 165.036 684.407 47.4372 235.561 16.3691 15.9385 15.4954 83.2106 504.921 1573.53 0.19826 -0.018316 1.0688 0.678301 0.642933 -1.29159 3.38108 0.0110724 1.07732 0.0522405 0.678083 -0.73883 -0.0361077 -0.334411 -0.00293097 -0.166441 -44.4312 0.903544 -15.0964 1.14124 -8.58938 24.5238 2.36989 8.56339 0.726055 5.33595 -45.3773 -0.605978 -15.0469 -0.709626 -9.36389 43.1771 0.100399 13.9773 0.0346913 0.473969 0.0368931 4.38833 -23.3498 -0.779428 -9.68654 -0.266191 -0.0691277 -0.253527 -4.42836 1386.28 -16.6465 468.956 -7.4368 -21.1914 -5.95705 160.727 664.341 46.1158 228.668 15.9131 15.4873 15.0635 80.7833 489.923 1523.02 -0.28066 0.0314463 -1.55923 -1.13662 0.0355352 1.4956 -4.75924 -0.0752998 -1.59033 -0.12799 -0.959136 1.45798 0.0213658 0.257262 -0.133271 0.137791 64.9832 -2.35751 21.5399 -2.172 12.3113 -40.963 -1.07131 -13.5199 0.0296218 -8.29855 -2.2422 -2.77204 -0.220394 -2.40673 0.244164 -60.6616 -0.649249 -20.2648 -0.223699 -1.13017 -0.220451 -6.77641 48.2629 0.46232 11.1598 0.158688 -2.86095 0.160187 0.484569 -2029.23 45.896 -675.223 17.2493 41.4477 15.3241 -224.296 -1108.49 -24.8944 -367.408 -6.55262 -3.43016 -7.08127 -120.894 -687.665 -2101 -0.269294 0.0398681 -1.52539 -1.09765 0.0193214 1.45954 -4.59744 -0.0732194 -1.53627 -0.124413 -0.92653 1.61821 0.0207972 0.317017 -0.129453 0.174173 63.3858 -2.29193 21.0111 -2.11135 12.0112 -39.6983 -1.03979 -13.1019 0.0303156 -8.04247 -1.64127 -2.69415 -0.0341453 -2.33893 0.346108 -58.7314 -0.631313 -19.62 -0.21752 -1.0986 -0.214361 -6.56081 51.2572 0.450017 12.2946 0.154466 -2.77897 0.155927 0.952556 -1977.4 44.618 -657.988 16.7697 40.2885 14.8974 -218.578 -1075.53 -24.1729 -356.476 -6.35945 -3.3088 -6.87398 -117.291 -666.534 -2028.84 -6 -0.124441 -0.121522 -0.809294 0.515218 0.265417 0.38049 -2.2342 -0.0523101 -0.836868 -0.000463987 -0.586976 -5.37057 -0.130027 -2.08633 -0.076522 -1.58032 30.1514 0.340757 9.90226 0.680475 5.41773 19.3109 -0.215059 6.79746 -0.446555 3.85835 -19.3664 -0.795436 -6.46424 -0.662301 -4.37023 -29.8884 -0.499248 -10.7977 -0.180659 -0.0375383 -0.178281 -4.16627 -175.15 -2.82886 -64.7985 -0.999769 -1.69523 -0.982387 -25.8377 -844.286 -9.47552 -279.239 -4.39218 -15.1024 -3.57441 -91.2701 544.666 -2.48728 188.48 -1.18647 -6.216 -0.934606 67.4784 -354.835 -1474.08 -0.125844 -0.129885 -0.776919 0.490843 0.277555 0.364572 -2.21568 -0.0510191 -0.828232 -0.000594098 -0.579553 -5.47543 -0.126557 -2.11326 -0.0746093 -1.58763 29.1335 0.329298 9.56663 0.660168 5.22993 18.5878 -0.210812 6.5464 -0.43662 3.71346 -19.5302 -0.77391 -6.51913 -0.645074 -4.39018 -29.4483 -0.486832 -10.6287 -0.176134 -0.0377768 -0.173824 -4.09474 -175.782 -2.75334 -64.8355 -0.973051 -1.65275 -0.956135 -25.7352 -817.547 -9.17598 -270.379 -4.25907 -14.6573 -3.46315 -88.3616 526.076 -2.45025 182.09 -1.16427 -6.08918 -0.919361 65.2189 -348.473 -1453.52 0.130035 0.126748 0.851631 -0.521555 -0.411074 -0.335383 2.3341 -0.0213128 0.774972 -0.0689351 0.483314 5.59859 0.0533261 1.84889 -0.0791137 1.13731 -31.7318 -1.2014 -10.614 -1.19729 -5.73229 -19.5477 1.50363 -6.33656 0.710398 -3.81476 29.8078 0.812774 9.69808 0.29093 5.94765 31.2224 -0.15371 10.3968 -0.0282994 -0.577908 -0.0599152 3.46549 182.555 1.17538 60.5067 0.433505 -1.66006 0.360972 20.0111 888.57 25.7221 297.488 8.08168 24.8856 8.63728 99.761 -551.338 26.7386 -180.537 8.31071 11.1587 8.43439 -58.0497 370.658 1538.78 0.131381 0.1352 0.817892 -0.496804 -0.419596 -0.320596 2.31368 -0.0205779 0.768322 -0.0668953 0.478912 5.70219 0.0519655 1.88402 -0.0767463 1.1578 -30.6667 -1.16626 -10.2576 -1.16275 -5.53507 -18.8143 1.46401 -6.09688 0.69326 -3.6703 29.6986 0.790777 9.66873 0.283926 5.92704 30.7532 -0.14816 10.2413 -0.0270749 -0.560733 -0.0578181 3.41408 183.092 1.14534 60.6977 0.422361 -1.61027 0.351809 20.0808 860.544 24.9754 288.103 7.84695 24.1712 8.38666 96.6113 -532.492 26.0359 -174.342 8.09296 10.8969 8.21328 -56.0412 363.929 1516.84 -0.145312 -0.138072 -0.992369 0.505145 0.94877 0.221545 -2.60572 0.014289 -0.814568 0.0386858 -0.467379 -6.08719 -0.0754332 -1.79298 -0.075078 -0.903837 36.9919 1.37321 12.5571 1.35373 7.06999 18.9294 -1.26184 6.3755 -0.785103 4.28369 -68.3267 0.22669 -21.8621 -0.110218 -12.4237 -34.8444 0.0871489 -11.1532 -0.00118826 0.304979 0.0270405 -3.42138 -198.365 -1.65439 -61.0599 -0.582289 -1.66992 -0.549013 -16.9975 -1036.02 -29.4766 -350.283 -9.47885 -28.2268 -10.0152 -119.628 533.871 -22.2348 179.326 -7.05571 -12.6364 -7.47443 60.6373 -413.589 -1703.78 -0.146241 -0.14622 -0.954756 0.480838 0.942531 0.209883 -2.57787 0.013747 -0.806839 0.037477 -0.463421 -6.17753 -0.0734652 -1.8297 -0.0732089 -0.930782 35.7821 1.33334 12.1472 1.31489 6.83599 18.2129 -1.22887 6.13471 -0.765913 4.12632 -67.1595 0.220126 -21.4987 -0.10818 -12.2252 -34.2759 0.0834266 -10.977 -0.00160282 0.295303 0.0258465 -3.3712 -198.471 -1.61119 -61.2369 -0.567057 -1.62821 -0.534684 -17.1504 -1003.94 -28.6267 -339.447 -9.20573 -27.4205 -9.72669 -115.933 515.502 -21.6558 173.162 -6.87245 -12.3341 -7.27971 58.5574 -405.683 -1677.33 -0.00207638 -0.00146936 -0.015778 0.0230293 -0.0113279 0.0100357 -0.0373841 -0.10636 -0.03398 -0.107174 -0.0261492 -0.0661433 -0.126725 -0.060184 -0.105634 -0.0475726 0.587639 0.275431 0.0363903 0.449947 -0.00846834 0.865422 1.82523 0.270176 1.23474 0.207533 0.803897 0.684533 -0.108653 0.759108 -0.0329668 -0.500575 -0.946079 -0.358417 -0.310704 -0.953302 -0.327433 -0.243901 -2.16982 -2.73383 -1.54624 -0.890316 -2.27915 -0.928461 -1.04872 -16.453 -5.20768 -2.51517 -1.8486 -8.45489 -1.68462 1.09299 24.4308 34.4487 7.80497 10.8749 23.3552 11.5386 2.4325 -5.94555 -22.8391 -0.00212308 -0.00168075 -0.0151264 0.0221767 -0.0105986 0.00964241 -0.0372793 -0.103441 -0.0333553 -0.104233 -0.025618 -0.0697566 -0.123245 -0.0603431 -0.102736 -0.0473571 0.567417 0.267818 0.0340233 0.437549 -0.00907338 0.837502 1.77504 0.261369 1.20076 0.200994 0.766835 0.665717 -0.11067 0.738229 -0.0350738 -0.49502 -0.920112 -0.351315 -0.302176 -0.927136 -0.318446 -0.238124 -2.22735 -2.65876 -1.54285 -0.865869 -2.21661 -0.902966 -1.03298 -15.9247 -5.06375 -2.42052 -1.79754 -8.22193 -1.63805 1.07158 23.6815 33.5015 7.56446 10.5759 22.7125 11.2213 2.35694 -5.85508 -22.6407 0.11941 0.0611096 1.00213 0.952468 -0.820515 -1.19861 2.11227 0.184135 0.719177 0.23051 0.401573 2.57305 0.305491 0.865253 0.534222 0.487688 -37.5023 1.17559 -12.3976 1.81326 -8.24415 35.8315 1.69453 11.7705 4.14864 6.76202 58.6043 0.281765 19.9739 2.7133 11.7284 28.1181 1.66878 9.52162 0.628988 2.08028 0.591658 3.27376 82.571 6.60063 27.6993 2.27942 11.5439 2.26503 9.34915 1051.68 -18.0863 349.358 -4.57265 -30.9045 -5.51507 115.959 1011.89 34.8285 334.28 11.8563 82.2283 11.6495 109.469 332.997 1181.16 0.113744 0.0536431 0.979611 0.921244 -0.78836 -1.16838 2.03303 0.179004 0.692315 0.224106 0.386234 2.37752 0.297046 0.799809 0.519449 0.449194 -36.5656 1.14225 -12.0884 1.76264 -8.03688 34.7518 1.64715 11.4153 4.0335 6.557 56.6498 0.27386 19.3101 2.63826 11.3369 27.1571 1.62229 9.19688 0.611489 2.02249 0.575182 3.16257 77.6094 6.41817 26.0394 2.21641 11.2246 2.20243 8.79184 1024.54 -17.57 340.346 -4.44086 -30.0405 -5.35709 112.971 982.289 33.856 324.496 11.5253 79.9472 11.3243 106.261 322.172 1138.84 -0.0103585 -0.00738397 -0.0786008 0.114737 -0.0560003 0.0494921 -0.186254 0.0446515 -0.0366511 0.0251198 -0.0162775 -0.330848 0.164188 -0.0779045 0.116286 -0.04324 2.92848 -0.0699587 1.14201 0.0866595 0.589218 4.31281 0.983347 1.14311 0.419112 0.491902 3.97777 -1.20613 1.35949 -0.688625 0.561943 -2.49287 0.394077 -0.606188 0.1511 0.220516 0.141987 -0.0444069 -10.8375 3.54013 -2.91577 1.24236 2.50558 1.1776 -0.492189 -82.003 1.00552 -30.4901 0.342831 -1.8512 0.24999 -12.278 121.761 18.8717 35.0701 6.10863 8.38568 6.24523 7.99588 -29.6026 -113.779 -0.0105371 -0.00830529 -0.0754671 0.110603 -0.0525948 0.0476073 -0.185255 0.0434105 -0.0370234 0.0244159 -0.0166666 -0.346007 0.159666 -0.0838583 0.113072 -0.0469263 2.82982 -0.0682379 1.10453 0.0841238 0.569287 4.17582 0.956168 1.10553 0.407372 0.474652 3.80161 -1.17302 1.2998 -0.669797 0.53305 -2.46099 0.383124 -0.601794 0.146906 0.214335 0.138043 -0.047313 -11.0628 3.44264 -3.01026 1.20815 2.43634 1.14517 -0.537024 -79.4097 0.981653 -29.5382 0.334605 -1.79745 0.244374 -11.9021 118.067 18.3501 33.9902 5.93979 8.15104 6.07263 7.73723 -29.1147 -112.569 0.306951 -0.33922 0.79081 1.20609 1.40751 -0.858874 5.44713 0.179691 2.07001 0.151175 1.38234 -14.6947 -0.291485 -4.71486 -0.0717562 -2.61202 -29.6018 0.671489 -9.19676 0.699073 -4.89951 45.3879 0.158643 16.1312 2.18249 10.574 -100.995 -1.0673 -33.6875 0.336963 -20.5601 72.5889 1.67988 26.4952 0.626526 1.42441 0.63577 10.3929 -476.109 -6.35218 -154.821 -2.16198 -1.66752 -2.09839 -49.0562 830.201 -9.4831 264.776 -2.26778 -10.7104 -2.76874 80.3157 1281.9 6.67754 446.488 -0.826307 46.2875 2.30525 161.924 860.115 1368.49 0.296246 -0.335411 0.773856 1.16814 1.37798 -0.837848 5.27727 0.174685 2.00637 0.146954 1.34026 -14.4098 -0.283525 -4.62499 -0.069874 -2.56415 -28.8777 0.652052 -8.97399 0.679107 -4.78323 44.0502 0.153501 15.6577 2.12143 10.2652 -98.5477 -1.03813 -32.8714 0.327248 -20.0611 70.4149 1.63311 25.7071 0.609105 1.38468 0.618093 10.0871 -465.592 -6.17868 -151.423 -2.10293 -1.62363 -2.04108 -47.9944 809.057 -9.20408 258.06 -2.19961 -10.402 -2.68652 78.2976 1244.97 6.47931 433.649 -0.808498 44.995 2.23699 157.284 834.887 1321.49 0.405759 -0.450679 1.06811 1.65511 1.3585 -0.901227 7.19881 0.400796 2.58481 0.259332 1.61729 -19.5329 -0.311391 -6.64953 -0.174735 -4.09079 -39.9882 2.75203 -12.6241 1.58367 -6.46135 62.2798 -0.995635 22.1537 2.25137 14.5076 -97.5665 -1.15887 -33.4954 0.270114 -20.8845 95.9241 3.67193 33.6716 1.33505 2.41176 1.30836 12.3955 -632.976 -6.80288 -214.078 -2.34889 -3.92833 -2.33068 -73.3343 1121.55 -47.2871 361.444 -14.2859 -26.415 -15.0075 112.686 1758.93 -13.6908 612.996 -7.17224 49.5119 -4.49546 222.402 1136.57 1798.83 0.391217 -0.446529 1.04589 1.60244 1.33484 -0.880308 6.97084 0.389681 2.50368 0.252106 1.56673 -19.1738 -0.302907 -6.52611 -0.170068 -4.01409 -39.0228 2.67494 -12.3219 1.53902 -6.31121 60.4331 -0.969448 21.4998 2.18786 14.0817 -95.3754 -1.12726 -32.7387 0.262009 -20.4092 93.0203 3.57012 32.6567 1.29806 2.3446 1.2721 12.0247 -619.415 -6.61752 -209.475 -2.28488 -3.82328 -2.26716 -71.7467 1093.23 -45.9603 352.348 -13.8846 -25.668 -14.586 109.872 1708.05 -13.3367 595.301 -6.98249 48.1206 -4.37928 216.005 1102.96 1735.37 -0.468243 0.535146 -1.26869 -2.00812 -1.17498 0.938407 -8.30359 -0.486953 -2.9527 -0.334985 -1.84304 23.213 0.358631 8.09047 0.149036 4.97898 47.5121 -3.38115 14.5019 -2.04768 7.52939 -75.5504 1.23103 -26.7136 -2.85468 -17.4533 84.5194 2.41502 28.9537 0.474643 18.4275 -110.628 -4.45451 -38.5776 -1.63232 -3.10056 -1.59019 -14.0201 752.441 7.83816 258.539 2.73831 3.40412 2.67475 91.355 -1332.71 58.263 -420.199 16.6847 34.4869 18.0999 -124.55 -2133.6 17.0469 -740.548 8.92889 -62.3882 5.7448 -266.687 -1310.7 -2019.2 -0.450622 0.531979 -1.24383 -1.94287 -1.16185 0.918009 -8.03316 -0.473429 -2.85742 -0.32564 -1.78382 22.8241 0.348878 7.95124 0.145128 4.8922 46.3934 -3.28618 14.1661 -1.98983 7.3609 -73.2848 1.19884 -25.9162 -2.77394 -16.9354 82.8832 2.34898 28.3873 0.462559 18.0593 -107.213 -4.33083 -37.3918 -1.58704 -3.01412 -1.54606 -13.5925 737.134 7.62498 253.227 2.66381 3.31463 2.60199 89.4438 -1299.58 56.6235 -409.824 16.214 33.5096 17.5897 -121.522 -2071.4 16.6094 -719.006 8.6938 -60.6307 5.59724 -258.959 -1271.34 -1944.05 0.00403682 0.0071215 0.00747229 -0.0698761 -0.0077688 0.0702535 0.0740428 0.0813216 0.0391436 0.0657939 0.0283191 0.320603 0.111721 0.138405 0.0746167 0.100499 -0.269241 -1.32672 -0.163867 -1.14978 -0.0907668 -2.62206 -1.0341 -0.858422 -0.169236 -0.397837 0.593401 -1.58057 -0.14697 -1.59849 -0.0919636 0.997415 0.724077 0.461577 0.237806 0.586014 0.246813 0.23828 10.5176 2.41135 4.18781 0.78676 1.61224 0.809507 1.83794 7.4534 24.8199 3.87459 7.98196 21.5071 8.17315 2.15907 -73.9844 -19.69 -24.3859 -6.07883 -3.48596 -6.56385 -7.99048 11.882 60.8441 0.00442985 0.00814866 0.00620759 -0.0668883 -0.00958587 0.0688941 0.0764883 0.0791024 0.0395685 0.0640011 0.0284507 0.338171 0.108662 0.143407 0.0725863 0.10304 -0.242046 -1.29004 -0.152724 -1.11802 -0.0842039 -2.5299 -1.00552 -0.828117 -0.164342 -0.382844 0.649827 -1.53711 -0.118635 -1.55447 -0.0748035 1.00983 0.704318 0.462232 0.231317 0.570045 0.240077 0.236221 10.7976 2.34532 4.26266 0.765221 1.56837 0.787342 1.85092 6.87864 24.1338 3.64404 7.76135 20.9131 7.94722 2.05788 -71.5728 -19.1457 -23.5893 -5.91071 -3.38558 -6.38241 -7.72856 11.9096 61.2568 0.0273493 0.0489072 0.0361105 -0.448445 0.0333906 0.451396 0.501839 0.0346328 0.160468 -0.0252526 0.0972806 2.2017 0.087653 0.686701 -0.1826 0.418833 -1.28075 -0.250566 -0.494363 0.372827 -0.313282 -16.8231 0.322731 -5.57978 0.887175 -3.30809 -2.13892 -0.277212 -0.38643 0.917151 -0.234783 6.76103 0.315724 2.19676 0.124115 -0.216823 0.114386 0.69634 72.2279 1.90078 23.0692 0.658245 -3.92018 0.638039 7.03816 35.2573 4.80776 13.0363 0.687048 -6.87102 0.889031 5.25406 -474.64 4.71549 -157.804 1.73579 14.7962 1.58219 -52.3099 80.5481 414.745 0.0300567 0.0559563 0.0278472 -0.428795 0.0185367 0.442912 0.518798 0.0337861 0.166357 -0.0244563 0.100851 2.32224 0.0853181 0.728262 -0.177446 0.443716 -1.10968 -0.242177 -0.435206 0.363737 -0.276747 -16.2228 0.315056 -5.38035 0.864473 -3.18932 -1.58097 -0.269359 -0.209057 0.892647 -0.127897 6.8486 0.307982 2.22795 0.121019 -0.209954 0.11156 0.708012 74.1485 1.85014 23.7388 0.640697 -3.80953 0.621039 7.28046 31.7493 4.64756 11.8264 0.659258 -6.7038 0.855252 4.82235 -458.999 4.60839 -152.6 1.69555 14.4212 1.5462 -50.5818 80.7648 417.656 -0.00672949 -0.0173251 0.0232361 0.107732 -0.561446 0.252612 -0.124877 0.0235485 -0.0288656 0.0200903 -0.00411504 -0.778225 0.115816 -0.205802 0.109038 -0.0824222 -0.89157 -0.196755 -0.300193 0.030409 -0.371362 4.03482 -0.659117 1.33895 -0.0930003 0.881509 40.1351 -0.145735 13.3075 -0.207172 7.9023 -1.68841 0.207363 -0.450288 0.0766775 0.176669 0.0724938 -0.0739455 -25.5124 2.49469 -7.35181 0.872202 2.34546 0.822493 -1.67916 25.2079 3.77144 8.47641 1.20598 -0.495657 1.13692 2.89308 113.774 -12.0882 37.8396 -4.18308 -1.29342 -3.88118 12.5724 -20.1503 -122.038 -0.00770534 -0.0196656 0.0250378 0.102313 -0.541343 0.244356 -0.131764 0.0228662 -0.0315283 0.0195039 -0.00609731 -0.817597 0.112609 -0.220427 0.105996 -0.0923698 -0.912672 -0.191853 -0.307238 0.029186 -0.37053 3.87764 -0.641407 1.28668 -0.0910069 0.847933 38.8648 -0.14181 12.8859 -0.201714 7.65147 -1.73375 0.201352 -0.468637 0.0744652 0.171509 0.0703955 -0.0822516 -26.1219 2.42561 -7.58724 0.848056 2.28002 0.799716 -1.77924 25.3674 3.67724 8.52931 1.17583 -0.474798 1.10882 2.91002 109.775 -11.7636 36.5084 -4.07064 -1.26846 -3.77705 12.1294 -20.412 -123.486 -0.168131 -0.135655 -1.19539 0.269541 1.29515 0.367656 -3.00697 0.118523 -1.0261 0.085498 -0.63582 -5.95667 0.0535609 -2.22998 0.118964 -1.37715 44.5995 1.93843 14.8742 0.870154 8.58417 10.0741 0.479881 3.10252 0.312606 1.93655 -93.0677 -1.06282 -30.8257 -2.03192 -18.5549 -40.1751 1.00773 -13.6243 0.34196 0.715246 0.350415 -4.6656 -193.859 1.12878 -69.9219 0.359659 2.51696 0.395054 -26.7595 -1249.45 -40.8278 -417.488 -13.9168 -19.7954 -13.2526 -139.592 283.873 9.85191 89.8812 3.1764 7.02977 3.38939 26.787 -476.655 -1878.09 -0.167443 -0.141468 -1.15428 0.253804 1.2754 0.3531 -2.9593 0.115147 -1.00961 0.0830323 -0.625447 -5.99878 0.0520056 -2.2374 0.115541 -1.38067 43.2196 1.88346 14.4137 0.844933 8.31656 9.64044 0.46534 2.96485 0.302113 1.85165 -91.0779 -1.03389 -30.1683 -1.97688 -18.1592 -39.3819 0.978983 -13.354 0.332207 0.694558 0.340426 -4.57242 -192.971 1.09597 -69.4824 0.349164 2.44447 0.383595 -26.5195 -1212.23 -39.674 -405.049 -13.5243 -19.227 -12.8778 -135.43 273.118 9.55567 86.4243 3.08065 6.80077 3.28775 25.7204 -466.32 -1842.75 -0.127325 -0.111961 -0.819405 0.375379 0.058292 0.533588 -2.28281 0.0762146 -0.720406 0.00779436 -0.388907 -4.94238 -0.00820482 -1.54224 -0.0771557 -0.804479 30.5411 2.25115 10.1671 1.17958 5.70745 14.0551 -1.59361 4.74669 -1.26667 3.02587 -4.48538 0.346791 -1.94135 0.155934 -1.05998 -30.5248 0.642592 -9.83081 0.189192 0.0351949 0.226053 -3.04059 -161.126 -0.199131 -51.4641 -0.09538 -1.7053 -0.0302291 -15.7292 -855.319 -45.2176 -285.447 -14.372 -24.4612 -14.849 -95.2612 396.288 -28.8792 133.355 -8.91837 -22.2622 -9.30177 45.2506 -362.308 -1461.62 -0.128057 -0.11915 -0.787996 0.356101 0.0737369 0.514134 -2.2577 0.0739921 -0.713207 0.00745487 -0.385858 -5.02802 -0.00806934 -1.57378 -0.0752022 -0.826886 29.5357 2.18746 9.83202 1.14575 5.51647 13.5 -1.55128 4.55987 -1.23392 2.90863 -4.97271 0.336974 -2.09198 0.150798 -1.1537 -30.0204 0.623794 -9.67267 0.183609 0.0331137 0.219454 -2.99472 -161.476 -0.1956 -51.6444 -0.0934189 -1.66204 -0.0300483 -15.8299 -828.712 -43.9408 -276.562 -13.9662 -23.7627 -14.4295 -92.2923 382.219 -28.1131 128.629 -8.68244 -21.689 -9.05535 43.6516 -355.325 -1438.96 -0.131815 -0.115992 -0.850122 0.379438 0.140803 0.508593 -2.36317 0.135509 -0.73953 0.0152536 -0.424222 -5.11941 0.118141 -1.47436 -0.0753859 -0.867657 31.6868 2.55124 10.4761 1.42334 5.82369 14.2056 -0.0243403 4.93543 0.25393 2.86951 -10.4047 0.272103 -4.56313 0.0597008 -2.67154 -31.5986 1.16847 -10.1212 0.366515 0.100306 0.395593 -3.08646 -166.887 2.52543 -50.6482 0.84394 -1.66859 0.846949 -13.5463 -887.414 -50.9437 -294.805 -16.0518 -29.1073 -16.6791 -97.4628 400.52 0.690303 137.376 0.112436 6.39562 -0.089684 48.4149 -375.05 -1513.24 -0.132541 -0.123354 -0.817625 0.359802 0.15445 0.489694 -2.33688 0.131654 -0.732152 0.0147057 -0.420413 -5.20628 0.114802 -1.5098 -0.0734856 -0.889553 30.6454 2.47925 10.131 1.38278 5.62858 13.6418 -0.0251705 4.74186 0.244848 2.75563 -10.7462 0.26433 -4.64733 0.0571853 -2.72436 -31.074 1.13519 -9.95818 0.356049 0.0964055 0.384325 -3.04037 -167.21 2.45405 -50.8948 0.820074 -1.62643 0.82301 -13.7217 -859.839 -49.5086 -285.634 -15.5996 -28.2804 -16.209 -94.4237 386.247 0.643103 132.51 0.0999769 6.18025 -0.0966261 46.7191 -367.799 -1489.65 -0.605883 1.05393 -1.34146 -7.25783 -6.73537 5.15112 -10.653 -0.765131 -3.65753 -0.499909 -2.4781 46.1698 0.118964 15.3556 0.0193608 8.83056 50.6641 -13.1233 18.5372 -8.09731 11.9696 -272.87 -11.6841 -91.2942 -10.2505 -55.3417 484.434 2.51411 161.107 1.49257 96.8424 -141.521 -6.96157 -48.1951 -2.2268 -4.60003 -2.34428 -16.764 1501.44 2.7715 499.971 1.00324 0.797849 0.960356 166.336 -1425.1 239.949 -506.842 78.8845 147.255 79.1871 -190.011 -7704.29 -242.232 -2576.35 -78.4465 -224.181 -80.8777 -864.231 -1674.29 -1252.68 -0.562785 1.08915 -1.36021 -7.00237 -6.65688 5.03955 -10.1251 -0.743305 -3.47829 -0.48539 -2.36226 46.2856 0.116257 15.3958 0.0198701 8.86621 50.3111 -12.7512 18.3764 -7.866 11.8543 -264.317 -11.354 -88.4331 -9.956 -53.6079 474.94 2.44683 157.955 1.45688 94.9495 -135.543 -6.76315 -46.1708 -2.16321 -4.46667 -2.27745 -16.0678 1490.04 2.70748 496.201 0.979797 0.798388 0.938031 165.097 -1405.36 233.141 -499.429 76.6488 143.044 76.9398 -186.987 -7472.72 -235.405 -2498.92 -76.234 -217.78 -78.5982 -838.261 -1609.7 -1108.85 -0.242079 0.222417 -0.475915 -0.483018 1.32659 -1.0186 -4.31115 -0.662037 -1.5486 -0.245989 -0.995364 9.55315 0.256888 3.32537 0.232984 1.9628 17.7557 -5.12461 6.04733 -2.40446 3.52502 -18.2276 2.82247 -5.95899 -5.01055 -4.14327 -95.1485 1.59936 -30.1008 -0.458054 -16.605 -57.5186 -5.95079 -20.1949 -2.16913 -2.25072 -2.11803 -7.39767 308.646 5.58291 105.97 1.98956 5.10277 1.85537 37.3695 -497.419 93.9337 -168.555 27.2641 43.5264 28.8954 -58.3811 -515.284 51.6759 -169.687 24.388 -96.4606 17.5005 -55.7707 -681.948 -1254.33 -0.237018 0.212446 -0.459495 -0.473116 1.29655 -0.992412 -4.20683 -0.643895 -1.51078 -0.239278 -0.970886 9.20741 0.249796 3.20621 0.22652 1.89213 17.2053 -4.98449 5.86021 -2.33893 3.41532 -17.7903 2.74437 -5.81646 -4.87365 -4.04224 -92.7636 1.55531 -29.3504 -0.445788 -16.1949 -56.0639 -5.78771 -19.6821 -2.10967 -2.18929 -2.05998 -7.20857 298.37 5.42878 102.459 1.93465 4.96121 1.80415 36.1424 -482.584 91.3656 -163.532 26.5191 42.3404 28.1057 -56.6448 -502.321 50.2456 -165.424 23.7145 -93.8247 17.0162 -54.372 -664.328 -1226.45 0.175988 -0.060937 0.892144 0.0362266 -1.24961 -0.115389 3.1325 0.618363 1.04755 0.27269 0.563401 -2.60792 -0.152203 -1.1185 0.00944662 -0.738642 -33.3282 1.94972 -12.2644 -0.322011 -7.8796 1.38066 -7.5563 1.72843 -0.0233681 2.25075 89.5757 -3.80123 30.2414 -1.14812 18.577 41.786 5.5446 13.9808 2.0954 2.47056 1.95236 4.69956 -84.1555 -3.29445 -33.4399 -1.2232 0.182784 -1.19622 -14.7418 934.086 -32.9911 333.59 -9.20715 8.66213 -9.78169 125.856 39.1582 -142.21 36.9494 -53.9719 -0.280587 -49.5381 28.2348 495.376 1253.09 0.171943 -0.0573443 0.865968 0.0369063 -1.21846 -0.111323 3.05345 0.601396 1.02112 0.265221 0.549348 -2.49488 -0.148004 -1.07396 0.00921818 -0.710029 -32.3814 1.89649 -11.917 -0.3129 -7.65671 1.37428 -7.3484 1.69148 -0.0223433 2.19528 87.2286 -3.69673 29.4486 -1.11641 18.0895 40.7003 5.39247 13.6175 2.0379 2.40289 1.89879 4.57747 -80.9505 -3.20356 -32.2231 -1.18947 0.178433 -1.16323 -14.2372 907.84 -32.0911 324.23 -8.9562 8.41919 -9.51506 122.332 38.6765 -138.298 36.1327 -52.4872 -0.265668 -48.1752 27.5255 482.32 1221.93 0.183389 -0.00443407 1.00471 0.580651 0.683937 -1.27332 3.26092 -0.0117669 1.10706 -0.027041 0.739764 -0.188955 -0.0541947 0.242749 -0.197519 0.36697 -37.5493 0.643553 -13.4709 0.683917 -7.9276 21.8751 1.84985 7.33382 0.182244 4.29608 -48.9884 0.00958507 -16.0861 -0.150051 -9.47008 43.4843 -0.055117 14.6963 -0.0547784 -0.19208 -0.0161388 5.00703 -6.08861 -1.16983 4.56442 -0.378117 -4.26213 -0.369643 5.82998 1052.54 -8.14416 369.409 -3.66356 -9.79999 -3.2155 135.612 618.049 36.6224 206.962 11.1962 5.93183 11.6409 69.5364 515.423 1502.53 0.178438 -0.00409858 0.976916 0.564884 0.66479 -1.23823 3.1721 -0.0114409 1.0769 -0.0262954 0.719597 -0.179154 -0.0527038 0.237618 -0.192089 0.357813 -36.5141 0.625909 -13.0996 0.665155 -7.70906 21.2776 1.79906 7.13348 0.17728 4.17875 -47.6297 0.00932772 -15.6399 -0.14591 -9.20732 42.2965 -0.0535788 14.2948 -0.0532653 -0.186779 -0.0156873 4.87023 -5.82191 -1.13765 4.47218 -0.367714 -4.14495 -0.359473 5.68088 1023.55 -7.9211 359.237 -3.56313 -9.53127 -3.12739 131.878 601.134 35.6167 201.298 10.8888 5.76965 11.3213 67.6331 501.323 1461.61 -0.253828 0.00930743 -1.4241 -0.919906 -0.133386 1.39916 -4.51069 -0.17839 -1.45664 -0.195596 -0.841125 0.414421 -0.10928 0.141741 -0.255647 0.2011 53.2356 -2.68959 18.8159 -2.14911 11.1515 -34.6433 -1.137 -10.9726 -0.654305 -6.256 9.59084 -0.626726 3.18873 -0.838812 2.6709 -60.1378 -1.65423 -19.6605 -0.552862 -1.80555 -0.548097 -6.30118 13.548 -2.35537 4.59577 -0.823096 -5.511 -0.769033 1.50966 -1492.36 44.7565 -518.489 15.5857 35.9346 15.4424 -187.246 -978.677 -24.2336 -315.633 -8.05556 -16.2805 -7.66788 -98.002 -712.746 -2065.02 -0.246368 0.0102301 -1.38599 -0.893601 -0.131678 1.36126 -4.38243 -0.173473 -1.41517 -0.190207 -0.817137 0.428453 -0.106267 0.146331 -0.248603 0.200684 51.792 -2.61548 18.3053 -2.08989 10.8491 -33.6721 -1.10559 -10.6646 -0.636092 -6.08019 9.3974 -0.609473 3.12453 -0.815667 2.61162 -58.447 -1.60865 -19.1075 -0.537627 -1.75582 -0.532993 -6.12372 13.724 -2.29043 4.65251 -0.800404 -5.35916 -0.747828 1.52936 -1451.71 43.5228 -504.362 15.1562 34.9442 15.0168 -182.141 -951.421 -23.5646 -306.838 -7.83318 -15.8287 -7.45614 -95.2684 -692.821 -2006.27 -0.260144 0.0115654 -1.46882 -0.96446 -0.0529637 1.41773 -4.62206 -0.103027 -1.39381 -0.0905253 -0.849002 0.517275 0.0139997 0.444496 0.00304111 0.34412 54.911 -2.14847 19.7403 -1.59034 11.5301 -36.3176 0.230974 -11.6035 0.917357 -6.88987 3.84467 0.702502 1.6223 0.459982 1.29159 -61.6188 -0.98596 -19.2664 -0.27919 -0.87315 -0.315451 -5.56882 16.9346 0.304329 11.5163 0.147776 0.0699435 0.100164 7.76054 -1539.36 34.4705 -541.026 13.6628 25.3593 12.3826 -199.07 -1025.94 1.39641 -332.771 1.70703 13.1312 0.978136 -104.684 -730.276 -2108.28 -0.252306 0.0129236 -1.42991 -0.936497 -0.0542913 1.37956 -4.48892 -0.100175 -1.35346 -0.0880175 -0.824427 0.539213 0.0136297 0.44435 0.00298474 0.341931 53.4294 -2.08913 19.207 -1.54641 11.2189 -35.2921 0.224866 -11.2755 0.892486 -6.69499 3.83871 0.683247 1.61102 0.447482 1.27616 -59.8711 -0.958682 -18.7188 -0.271456 -0.848977 -0.30672 -5.40966 17.2491 0.296284 11.4601 0.143823 0.0686082 0.0975182 7.6343 -1497.57 33.5178 -526.331 13.2856 24.6582 12.0405 -193.658 -997.232 1.36252 -323.454 1.66162 12.7767 0.952755 -101.749 -709.725 -2047.5 0.287431 -0.0198202 1.89077 2.46853 -0.709185 -2.48837 5.08005 0.476216 1.58653 0.179785 0.93503 -1.0332 0.255864 -0.302882 0.110577 -0.173695 -70.8015 6.94089 -23.339 3.04031 -14.6923 92.8546 0.708212 30.6232 0.218442 18.1312 50.3124 0.646776 16.5982 0.553418 9.80674 67.6052 4.31001 21.621 1.41068 1.67302 1.38953 6.60953 -35.3516 5.51383 -10.8943 1.78601 2.37538 1.79896 -3.04314 1985.91 -122.374 658.452 -34.9483 -51.1846 -40.2499 216.905 2622.12 20.8838 868.503 9.59481 14.7066 5.87168 285.347 800.517 2267.98 0.27282 -0.0355654 1.85293 2.38648 -0.66265 -2.4276 4.88079 0.462927 1.52295 0.174647 0.89722 -1.3562 0.248691 -0.411849 0.107274 -0.239553 -69.1198 6.74726 -22.7861 2.95453 -14.3428 90.0353 0.686438 29.6923 0.20919 17.5789 47.9611 0.628547 15.8185 0.53686 9.34235 65.2171 4.18977 20.8492 1.37131 1.62528 1.35073 6.36813 -41.9598 5.35925 -13.1249 1.73589 2.30441 1.7485 -3.80515 1936.27 -118.957 642.013 -33.9708 -49.7364 -39.1259 211.503 2545.03 20.2664 842.954 9.31671 14.2413 5.69581 276.942 773.805 2177.9 -0.0181981 -0.000816349 -0.124975 0.0421791 -0.150178 0.151128 -0.32442 -0.0781923 -0.141335 0.0763331 -0.107716 -0.0403518 -0.125586 -0.0421519 0.388777 -0.134447 4.66711 -0.423337 1.12973 -0.370295 0.693942 1.58499 -0.767215 0.523016 -0.0824496 0.00249087 10.7441 0.0332904 3.20752 0.56403 1.65014 -4.32984 -0.700037 -1.74066 -0.278103 0.673755 -0.250515 -0.774113 -1.36099 -2.70916 -1.07299 -0.948605 8.3858 -0.899062 -0.762665 -130.789 7.42896 -35.7261 1.72032 6.5497 2.54861 -6.78499 44.7434 -14.322 14.8254 -5.48399 -1.37233 -4.68267 4.97038 -51.3439 -154.545 -0.0178915 -0.00126335 -0.121135 0.0406103 -0.145272 0.146757 -0.317226 -0.0760497 -0.138028 0.07423 -0.105106 -0.049369 -0.122139 -0.0443736 0.378087 -0.132788 4.53127 -0.411789 1.09614 -0.360185 0.673313 1.53372 -0.746202 0.506066 -0.0802778 0.000863123 10.421 0.0323625 3.11006 0.548493 1.59918 -4.22616 -0.680854 -1.69795 -0.270479 0.655191 -0.243649 -0.754566 -1.54201 -2.63481 -1.11642 -0.92257 8.15522 -0.874389 -0.766078 -127.053 7.22641 -34.6968 1.67355 6.37094 2.4791 -6.58248 43.3686 -13.9297 14.3695 -5.33372 -1.33639 -4.55443 4.81755 -50.069 -151.099 -0.0253003 -0.00139299 -0.172898 0.057894 -0.20557 0.207335 -0.450912 0.0321588 -0.111281 0.0584985 -0.0361956 -0.066525 0.173471 0.0637374 0.242119 0.106193 6.45724 -0.484549 2.22606 -0.10824 1.47479 2.17598 0.423378 0.597626 0.271975 0.583911 14.7086 -1.08424 4.76149 -0.72698 3.26706 -6.01752 0.279021 -1.66212 0.126035 0.513335 0.111468 -0.3192 -2.22182 3.74155 1.11222 1.3283 5.22206 1.22299 1.60062 -180.96 8.38788 -61.8208 2.72303 1.51051 2.79867 -21.3361 61.4314 8.15106 18.087 3.66809 5.37071 3.00896 4.45056 -71.3534 -215.571 -0.0248474 -0.00194266 -0.167638 0.0557899 -0.198946 0.201363 -0.440676 0.0312678 -0.108945 0.056884 -0.0356385 -0.0773793 0.168699 0.0577529 0.235457 0.100726 6.2703 -0.471341 2.1617 -0.105347 1.43231 2.10653 0.411661 0.577974 0.264384 0.565914 14.2695 -1.05446 4.61898 -0.707053 3.17026 -5.87132 0.271289 -1.62286 0.12255 0.499167 0.108383 -0.312588 -2.43434 3.63863 0.990344 1.29177 5.07837 1.18935 1.52612 -175.81 8.15938 -60.0625 2.64884 1.47052 2.72242 -20.7297 59.5613 7.92552 17.5292 3.56678 5.22093 2.92576 4.3079 -69.5631 -210.65 -0.0993469 -0.134552 -0.576133 1.02151 0.810361 -0.399482 -1.79758 0.0608395 -0.591355 0.056411 -0.384295 -5.98885 0.0880737 -2.14054 0.0927777 -1.44704 21.3948 0.361807 7.41639 0.322322 4.33814 38.3402 -0.206214 12.3748 0.19315 7.34367 -58.559 0.971356 -18.5775 1.77608 -10.6114 -24.1087 0.513091 -7.97942 0.177608 0.474385 0.160388 -2.61675 -195.76 1.87276 -68.3956 0.626213 1.9512 0.587191 -24.8512 -598.435 -8.95914 -205.21 -4.25088 -7.71088 -3.56793 -72.1991 1081.89 -0.775748 353.265 -0.74043 8.00198 -0.880935 112.698 -286.58 -1324.22 -0.103555 -0.147689 -0.545718 0.97874 0.816048 -0.396365 -1.80986 0.0589573 -0.595762 0.0546555 -0.38626 -6.18742 0.0855062 -2.20293 0.0899553 -1.48027 20.5344 0.348849 7.1212 0.31115 4.16293 37.0098 -0.20294 11.9423 0.184484 7.08598 -57.9513 0.944192 -18.4016 1.72588 -10.5212 -23.9945 0.497121 -7.94379 0.172098 0.459524 0.155345 -2.60664 -198.214 1.81812 -69.1308 0.607925 1.89169 0.569991 -25.0423 -576.899 -8.65661 -197.864 -4.1162 -7.45574 -3.45114 -69.6389 1046.95 -0.79949 341.816 -0.735038 7.71885 -0.871741 109.018 -283.58 -1316.53 0.0956139 0.130631 0.534305 -1.0082 -0.536719 0.30346 1.73106 -0.0758351 0.531969 -0.0875117 0.30305 5.81879 -0.0859318 1.82964 -0.261671 1.08408 -19.8322 -1.32133 -6.87916 -0.801016 -3.83732 -37.8397 1.15855 -12.579 0.112484 -7.66676 38.9538 -1.28386 12.2004 -1.89598 6.63927 23.221 -0.647408 7.35225 -0.199322 -0.751846 -0.200773 2.19831 190.248 -1.8273 61.0738 -0.597689 -5.59572 -0.578786 18.8655 554.638 26.7287 190.276 8.21637 16.5325 9.03365 67.2335 -1067.76 18.7538 -355.539 6.71985 -2.18821 7.03397 -118.169 276.054 1279.76 0.0998904 0.143794 0.505112 -0.965873 -0.549788 0.302943 1.74486 -0.0735419 0.537906 -0.0849027 0.307186 6.02025 -0.0834239 1.89998 -0.254209 1.12692 -19.0161 -1.28202 -6.59918 -0.776703 -3.67615 -36.5244 1.12909 -12.1414 0.112735 -7.40046 38.8798 -1.24811 12.198 -1.84249 6.6573 23.1285 -0.627757 7.33295 -0.193218 -0.72937 -0.194624 2.19939 192.815 -1.77393 61.9973 -0.58019 -5.4361 -0.561822 19.2167 534.331 25.9382 183.348 7.97282 16.0352 8.76677 64.8126 -1033.23 18.2833 -344.036 6.55009 -2.06514 6.85564 -114.342 273.319 1273.15 0.0858509 0.11811 0.457772 -0.94401 -0.0809967 0.0834951 1.55546 -0.0471497 0.437421 -0.0417216 0.230656 5.26669 -0.0379514 1.49475 -0.0911638 0.762549 -16.9807 -0.949069 -6.09145 -0.686625 -3.38979 -35.4306 2.41425 -11.8101 1.07369 -7.14335 6.27457 -1.04259 0.761383 -1.02282 -0.450764 20.8704 -0.3951 6.24733 -0.117049 -0.34742 -0.120031 1.61198 172.256 -0.794809 51.8196 -0.270712 -1.92235 -0.232634 13.5519 474.79 19.4782 166.647 6.07602 14.1691 6.74496 61.1172 -999.782 42.6004 -333.506 14.0382 16.1905 14.405 -111.234 248.14 1153.48 0.0899467 0.130527 0.431625 -0.904396 -0.104778 0.088513 1.5701 -0.0456583 0.444619 -0.040384 0.23597 5.45982 -0.0367714 1.56645 -0.0884048 0.809506 -16.2606 -0.920186 -5.83903 -0.665604 -3.24454 -34.1995 2.35014 -11.3996 1.04731 -6.89505 7.03369 -1.0135 1.05165 -0.993416 -0.250955 20.8071 -0.382503 6.2465 -0.113246 -0.336175 -0.116141 1.62517 174.811 -0.770009 52.8282 -0.262268 -1.86405 -0.225251 13.9926 457.006 18.8906 160.479 5.89244 13.7396 6.54218 58.9016 -967.46 41.4718 -322.721 13.6664 15.8045 14.0232 -107.635 245.857 1148.48 -0.00407914 -0.0115146 0.0190481 0.0129808 -0.126193 0.0504768 -0.0752587 -0.060709 -0.0297981 -0.0626668 -0.0207835 -0.512857 -0.099036 -0.191057 -0.107256 -0.122616 -0.72401 1.462 -0.224336 1.25267 -0.107037 0.476714 -1.4139 0.15354 -1.54938 0.0738892 8.99563 -0.0246423 3.18947 -0.00153464 2.03196 -1.01569 -0.540864 -0.380998 -0.172941 -0.55824 -0.185404 -0.154831 -16.7676 -2.13859 -6.02549 -0.690796 -2.31788 -0.721772 -2.29423 20.4079 -27.2451 6.49913 -8.86983 -23.3509 -9.09005 1.97929 13.3529 -26.5932 4.35316 -8.65861 -29.1297 -8.93165 1.37988 -12.1108 -76.8184 -0.00457384 -0.0126706 0.0198003 0.0113385 -0.120281 0.0484025 -0.0785849 -0.0590594 -0.0307859 -0.0609629 -0.0213078 -0.530525 -0.0963277 -0.196409 -0.104333 -0.125631 -0.727954 1.42157 -0.226167 1.21805 -0.108995 0.4394 -1.37526 0.141232 -1.5071 0.0669682 8.66089 -0.0240067 3.07258 -0.00161462 1.95851 -1.03573 -0.526167 -0.386589 -0.168244 -0.543061 -0.180365 -0.15598 -16.992 -2.0801 -6.0886 -0.671909 -2.25471 -0.702033 -2.30762 20.2926 -26.4916 6.46996 -8.62455 -22.7055 -8.83864 1.97531 12.5299 -25.8664 4.08118 -8.42201 -28.3349 -8.68755 1.29095 -12.2043 -77.2175 0.0110609 0.0181044 0.0235617 -0.213251 0.0391419 0.190514 0.202972 0.0341231 0.071087 0.00465863 0.0427991 0.81824 0.090207 0.287668 -0.0609202 0.177677 -0.852706 -0.292281 -0.256148 0.0889167 -0.0529457 -8.00488 0.331438 -2.68482 0.964363 -1.69941 -2.70143 -0.163855 -0.71057 -0.155791 -0.348884 2.7346 0.306517 0.943494 0.115464 0.0445134 0.113915 0.336294 26.8761 1.94957 9.28479 0.673197 -1.30715 0.683948 3.31761 23.6416 5.54729 7.37158 1.20849 -1.59616 1.64222 2.14664 -225.893 5.59365 -75.6646 2.16837 17.2527 1.74711 -25.4872 32.5792 162.043 0.0121587 0.0210082 0.0199677 -0.204422 0.0324187 0.186867 0.209856 0.033228 0.073307 0.00457215 0.0441534 0.869124 0.0877582 0.304253 -0.0591912 0.187542 -0.774211 -0.283641 -0.230641 0.0869414 -0.0401736 -7.72899 0.322815 -2.59236 0.938544 -1.64141 -2.42492 -0.159257 -0.623468 -0.151229 -0.298596 2.77024 0.298474 0.954668 0.112419 0.0436594 0.110913 0.339537 27.7202 1.89664 9.55791 0.654918 -1.27004 0.66537 3.40301 21.963 5.38348 6.8239 1.17168 -1.56104 1.59331 1.97121 -218.632 5.44906 -73.2336 2.11181 16.7914 1.70214 -24.669 32.6688 163.388 -0.000323152 -0.000531686 -0.000698561 0.00620117 -0.000823958 -0.00562213 -0.0059359 -0.034422 -0.00787415 -0.0205643 -0.0061455 -0.0240592 -0.140471 -0.0128994 -0.0951609 -0.0112112 0.025267 0.187893 0.0336735 -0.107046 0.0263086 0.232745 -0.521677 0.200498 -0.520606 0.138414 0.0559329 2.98193 0.0838694 1.51634 0.089313 -0.0799986 -0.306092 -0.0791183 -0.115114 -0.1829 -0.108694 -0.0631145 -0.790555 -3.03015 -0.3689 -1.05571 -2.05288 -1.01459 -0.195426 -0.700401 -3.51379 -0.70582 -0.961089 1.99848 -1.02525 -0.56204 6.56764 -9.80701 4.50598 -3.23526 -9.77921 -3.16963 3.05844 -0.953229 -4.75185 -0.000356541 -0.000619641 -0.000590511 0.00594123 -0.000631009 -0.00551553 -0.00614855 -0.0334775 -0.00778364 -0.0200005 -0.00605295 -0.0256105 -0.136612 -0.0132834 -0.0925478 -0.0113479 0.0229122 0.182712 0.0321913 -0.104118 0.0252444 0.224663 -0.507358 0.194425 -0.506322 0.13427 0.0482959 2.89999 0.0795271 1.47467 0.0856317 -0.0811408 -0.297693 -0.0780631 -0.111955 -0.177886 -0.105711 -0.0617567 -0.816555 -2.94691 -0.374693 -1.02671 -1.99651 -0.986721 -0.195381 -0.650125 -3.4169 -0.676019 -0.934573 1.94383 -0.996967 -0.543085 6.35541 -9.53782 4.37155 -3.14645 -9.51089 -3.08263 2.97085 -0.956731 -4.79612 0.20018 -0.0693457 0.928583 0.777895 0.945462 -1.25064 3.55595 -0.0173998 1.19951 0.058841 0.825552 -3.00987 -0.100167 -0.790656 0.0993477 -0.213231 -34.7195 0.797953 -12.1671 1.02034 -6.65132 29.2897 2.0553 9.1668 1.02829 5.43839 -67.7798 0.313757 -22.5417 0.760176 -13.4396 47.4029 -0.100767 15.9521 -0.0570435 0.575698 -0.0219309 5.38796 -97.5836 -2.17394 -27.9562 -0.706379 2.11843 -0.686931 -6.32336 973.362 -11.3205 336.223 -3.0781 -16.3104 -3.75842 119.977 827.384 41.094 264.765 12.5921 22.7125 14.1069 81.0859 561.778 1415.26 0.193993 -0.0691055 0.904511 0.755067 0.922249 -1.21705 3.45215 -0.0169425 1.1645 0.0572039 0.80163 -2.96309 -0.0974295 -0.780921 0.0965909 -0.214592 -33.7925 0.77573 -11.8418 0.992077 -6.47411 28.4575 1.99859 8.90578 0.999702 5.28343 -66.0165 0.305089 -21.9554 0.739151 -13.0902 46.0462 -0.0981838 15.4956 -0.0555385 0.559699 -0.0213912 5.2338 -95.6772 -2.11452 -27.4467 -0.687077 2.05964 -0.668162 -6.23606 947.121 -11.0039 327.154 -2.99175 -15.8579 -3.6533 116.737 804.134 39.9604 257.318 12.2447 22.0822 13.7178 78.8003 545.86 1373.54 0.34108 -0.143064 1.69221 1.63514 0.131445 -1.63653 6.0492 0.160981 1.98896 0.0657903 1.21264 -6.26002 -0.0259268 -2.10088 -0.137074 -1.39897 -63.3125 2.91266 -21.5271 2.00541 -11.9269 61.5291 1.5203 19.3342 0.624866 11.4842 -9.65907 -0.367619 -3.78082 -1.32882 -3.00097 80.5963 1.52262 26.6639 0.47389 0.674227 0.491091 8.70485 -203.499 -0.587074 -68.1707 -0.211225 -3.00827 -0.225885 -22.8842 1775.35 -47.8773 600.911 -15.6318 -32.4448 -16.3386 206.316 1737.73 33.6363 557.533 9.0862 18.7909 11.1928 171.493 954.901 2312.98 0.32839 -0.147185 1.65269 1.58318 0.141204 -1.59532 5.85349 0.156457 1.92443 0.0638843 1.17333 -6.26171 -0.025285 -2.10114 -0.133439 -1.39545 -61.7032 2.83118 -20.9793 1.9492 -11.626 59.706 1.47738 18.7587 0.60609 11.1419 -9.87259 -0.357744 -3.83692 -1.29297 -3.01487 78.1195 1.47989 25.8434 0.460567 0.654828 0.477294 8.43611 -201.654 -0.572465 -67.5482 -0.205939 -2.92844 -0.220188 -22.6734 1729.01 -46.5348 585.217 -15.1937 -31.5326 -15.8807 200.923 1687.49 32.6905 541.38 8.82938 18.2443 10.8781 166.502 926.332 2235.7 0.269289 -0.0913717 1.25984 1.10089 0.738608 -1.39702 4.78294 0.206936 1.56704 0.139613 0.943703 -3.97025 0.116385 -1.50578 0.100509 -0.985115 -47.108 2.84407 -15.6427 2.24651 -8.52005 41.4492 2.01131 12.6485 1.55533 7.57982 -52.9895 0.400375 -17.9367 0.358567 -11.3944 63.7564 1.91209 21.0433 0.66605 1.31188 0.643846 6.8405 -128.767 2.49297 -46.8757 0.862695 2.1356 0.836067 -18.2947 1320.7 -48.2757 440.023 -14.4247 -38.2403 -15.9766 146.68 1170.85 41.2544 368.575 13.0052 34.0275 13.6995 108.41 755.568 1909.47 0.260821 -0.0914541 1.22747 1.06837 0.722619 -1.35984 4.64202 0.201218 1.5208 0.135746 0.915844 -3.91709 0.113164 -1.48307 0.0977049 -0.969291 -45.8556 2.76546 -15.227 2.18442 -8.29458 40.2677 1.95568 12.2867 1.51207 7.36293 -51.6877 0.389301 -17.4954 0.348499 -11.1123 61.9202 1.85926 20.4368 0.647652 1.27555 0.626057 6.64303 -126.435 2.42398 -45.9904 0.838824 2.07601 0.812931 -17.9267 1285.2 -46.9406 428.196 -14.0256 -37.1829 -15.5348 142.739 1137.88 40.1139 358.179 12.6456 33.0828 13.3208 105.341 734.057 1852.58 5.8162e-05 0.00017924 -0.000959673 -0.00189377 0.0166555 -0.00786286 0.00110861 0.0389779 0.00170157 0.0452341 0.00039438 0.00817145 0.0678481 0.00754537 0.0823034 -0.00591362 0.0361972 -1.15462 -0.0247276 -1.02225 -0.055582 -0.0710042 1.1281 -0.0222218 1.5009 0.0215862 -1.19193 -0.482431 -0.888103 -0.531386 -0.742161 0.0151139 0.346517 0.0168876 0.11113 0.402132 0.119608 0.0130958 0.269128 1.46356 0.193756 0.472068 1.77541 0.495636 0.131915 -1.01773 21.5731 0.347628 6.94213 19.1005 7.20197 0.575908 -2.00291 21.2423 -0.64089 6.9353 28.2616 7.12768 -0.195621 0.181106 1.19626 7.31012e-05 0.000214443 -0.000968068 -0.00180669 0.0161312 -0.00762808 0.00122516 0.0379074 0.00170406 0.0439917 0.000413396 0.0088125 0.0659842 0.00762697 0.0800427 -0.00557715 0.0358523 -1.12288 -0.0238303 -0.99416 -0.0539213 -0.0683933 1.09711 -0.0213907 1.45966 0.0211264 -1.15679 -0.469174 -0.862904 -0.516781 -0.721289 0.0160055 0.337 0.0168613 0.108078 0.391087 0.116323 0.0128833 0.280404 1.42336 0.194664 0.4591 1.72664 0.48202 0.130374 -1.00191 20.9803 0.334004 6.75134 18.5756 7.00404 0.55871 -1.93545 20.6587 -0.619128 6.74478 27.4852 6.93187 -0.188856 0.187748 1.23179 0.00201727 0.00663326 -0.0379744 -0.0711378 0.651673 -0.312837 0.038971 0.0169852 0.0112242 -0.0145973 0.00278817 0.304452 0.0564225 0.0954302 -0.117193 0.044427 1.43302 -0.238803 0.504386 0.212798 0.357498 -2.66584 -0.377229 -0.877554 1.01083 -0.576783 -46.6332 -0.0111303 -15.5383 -0.76916 -9.46684 0.533459 0.151631 0.162416 0.0582508 -0.129142 0.056601 0.0439585 10.048 1.21848 3.22035 0.420454 -2.52531 0.419807 0.994527 -40.2977 4.31306 -13.9597 0.814286 -4.09153 1.03252 -4.97896 -75.1861 -7.32096 -24.8722 -2.55017 18.7362 -2.60589 -8.17284 6.40481 43.6373 0.0026509 0.00812301 -0.0383795 -0.0677232 0.630991 -0.30346 0.0440257 0.0165395 0.0129674 -0.0141758 0.00395543 0.332153 0.0548869 0.104847 -0.113946 0.0504559 1.42071 -0.231942 0.499606 0.207181 0.353239 -2.5651 -0.366627 -0.844255 0.983389 -0.555381 -45.2524 -0.0107774 -15.0781 -0.747887 -9.18671 0.573255 0.147651 0.176191 0.0567128 -0.125412 0.055109 0.0488876 10.5499 1.18532 3.39155 0.409009 -2.45534 0.408378 1.054 -39.6963 4.18895 -13.7458 0.790137 -3.9834 1.00229 -4.8994 -72.6023 -7.11533 -24.0158 -2.47861 18.2277 -2.5328 -7.89034 6.7129 45.2884 0.00127403 0.00401998 -0.0221794 -0.0430464 0.383924 -0.182299 0.0245227 -0.0171024 0.00382721 -0.01475 -0.00155934 0.184445 -0.0888938 0.0443333 -0.0883261 0.0144433 0.837228 0.157657 0.310009 -0.041043 0.244161 -1.61317 0.605477 -0.552316 0.0537501 -0.381299 -27.4726 0.822625 -9.09087 0.484126 -5.51859 0.335314 -0.151633 0.0733138 -0.0566207 -0.130731 -0.0526162 -0.0017802 6.08674 -1.91664 1.65998 -0.66853 -1.90366 -0.629099 0.30587 -23.5459 -3.03365 -8.44301 -0.887987 0.699872 -0.889351 -3.21767 -45.4975 11.2737 -15.4518 3.84389 0.829063 3.60896 -5.35185 4.02372 26.8568 0.00165426 0.00491711 -0.0224429 -0.0409838 0.371702 -0.17682 0.0275402 -0.0166198 0.00495834 -0.0143324 -0.000766923 0.201112 -0.0864425 0.0503698 -0.0858828 0.0184152 0.830536 0.153506 0.306962 -0.0397767 0.240805 -1.55228 0.588983 -0.531604 0.0524743 -0.367475 -26.6578 0.800051 -8.82106 0.470907 -5.3549 0.358916 -0.147355 0.0822895 -0.0550272 -0.12703 -0.0511324 0.00196692 6.38832 -1.86379 1.77085 -0.650096 -1.851 -0.61175 0.349771 -23.2037 -2.95367 -8.31327 -0.864658 0.678052 -0.866037 -3.16375 -43.9352 10.9666 -14.923 3.73917 0.810069 3.5107 -5.16988 4.20487 27.8365 -0.21804 -0.0917971 -1.49637 -0.403705 1.05947 0.977688 -3.88274 0.275394 -1.44725 0.201996 -0.921626 -3.99648 0.220555 -1.63358 0.136212 -0.970446 55.8997 3.52353 17.1185 1.68111 9.11248 -15.2353 1.81893 -5.07887 1.76247 -2.68573 -75.9969 0.702682 -25.0949 -0.920764 -15.1939 -51.8016 2.38914 -18.6547 0.791224 1.73807 0.820619 -7.15738 -129.701 4.73985 -49.7552 1.55674 2.90546 1.60795 -20.8745 -1566.69 -71.623 -495.002 -24.0752 -35.8514 -22.4825 -147.336 -430.7 33.0179 -143.681 11.2096 31.4528 11.5208 -47.9685 -614.158 -2125.3 -0.213415 -0.0925888 -1.45238 -0.395506 1.03587 0.949277 -3.7882 0.267785 -1.41155 0.196405 -0.898768 -3.95816 0.214466 -1.61255 0.132416 -0.95815 54.3101 3.42612 16.6302 1.63447 8.85107 -14.8712 1.76848 -4.95753 1.71338 -2.62294 -74.1059 0.683281 -24.4712 -0.895739 -14.8161 -50.4862 2.32312 -18.1783 0.76936 1.68995 0.797946 -6.97288 -127.679 4.60899 -48.9028 1.51375 2.82447 1.56356 -20.473 -1522.64 -69.644 -481.065 -23.4101 -34.8578 -21.8611 -143.174 -419.893 32.1018 -140.076 10.8987 30.5761 11.2013 -46.7653 -598.242 -2072.55 -0.161382 -0.0842646 -1.00344 -0.0767755 -0.127871 0.905279 -2.88128 0.185753 -0.954785 0.0868903 -0.59345 -3.70609 0.102142 -1.10362 0.0355261 -0.704991 37.4506 3.4559 11.6115 1.66508 6.10388 -2.94615 -0.289997 -1.23109 0.405092 -0.990442 8.96498 0.621127 3.09793 -0.0566363 1.60689 -38.4737 1.60737 -12.7948 0.495678 0.729569 0.532585 -4.26132 -120.678 2.18672 -37.4027 0.701631 0.735682 0.708296 -10.6736 -1049.29 -68.4491 -334.19 -22.4618 -34.0851 -22.0125 -101.535 -83.7453 -5.70627 -32.6268 -2.02755 7.28723 -1.98147 -14.1288 -456.339 -1639.11 -0.159616 -0.0884247 -0.970262 -0.0803202 -0.113605 0.877382 -2.82583 0.180568 -0.936496 0.0844238 -0.581961 -3.74394 0.0992789 -1.11992 0.0344449 -0.713697 36.3168 3.35979 11.2573 1.61844 5.91462 -2.9717 -0.282949 -1.23284 0.392669 -0.984737 8.33351 0.603878 2.88415 -0.0556173 1.48525 -37.6274 1.56249 -12.5138 0.481816 0.70882 0.517706 -4.168 -120.375 2.12541 -37.3807 0.681936 0.713202 0.688425 -10.7165 -1018.5 -66.5467 -324.351 -21.8378 -33.1319 -21.4004 -98.5235 -83.4502 -5.56682 -32.4004 -1.97759 7.06267 -1.9328 -13.965 -445.675 -1605.11 0.149483 0.0776113 0.927877 0.0566289 0.256139 -0.916919 2.669 -0.16823 0.860431 -0.0369035 0.505305 3.41482 -0.0473411 0.891112 0.113637 0.542276 -34.6295 -3.26271 -10.6494 -1.62007 -5.60937 2.18399 0.652714 1.17635 -0.579968 1.09787 -18.1653 -0.71656 -5.24723 -0.239038 -3.07625 35.6399 -1.45483 11.6389 -0.449171 -0.28836 -0.489917 3.71532 111.208 -1.00592 31.755 -0.322397 2.47946 -0.32574 7.02726 970.244 64.5474 307.379 20.9671 33.0202 20.5873 92.0929 62.1818 12.4758 29.1878 3.65574 -10.6685 3.50388 15.3685 422.732 1516.98 0.147884 0.0815667 0.897107 0.0603888 0.238992 -0.888883 2.61797 -0.163532 0.844259 -0.0358152 0.49595 3.45232 -0.045987 0.91046 0.110613 0.553772 -33.5794 -3.17197 -10.3237 -1.57471 -5.43498 2.22411 0.635644 1.17748 -0.562818 1.08793 -17.3041 -0.696701 -4.98209 -0.231965 -2.91887 34.8589 -1.41418 11.3855 -0.436601 -0.279776 -0.476225 3.63558 110.985 -0.977133 31.828 -0.313147 2.41346 -0.316405 7.15021 941.743 62.7535 298.316 20.3845 32.0972 20.0149 89.3541 62.3591 12.1493 29.0158 3.5607 -10.3525 3.41303 15.1572 412.879 1485.68 -0.0201259 -0.0172116 -0.155005 0.31336 -0.0959498 0.0510082 -0.363473 -0.0974976 -0.145407 -0.13057 -0.0785049 -0.775797 -0.123053 -0.359612 -0.211219 -0.263574 5.76835 0.511739 1.89845 0.639808 1.04258 11.779 1.77608 4.02587 1.44885 2.35509 6.78178 0.647157 1.91485 0.164856 1.21529 -4.87183 -0.872319 -1.84211 -0.27506 -1.16618 -0.306139 -0.760899 -25.4605 -2.65787 -10.6697 -0.864584 -4.5627 -0.915261 -5.00539 -161.461 -10.157 -53.4766 -3.45763 -12.4124 -3.4596 -17.6045 332.551 34.4092 112.807 11.0866 28.6321 11.4246 38.918 -57.8939 -233.058 -0.0208266 -0.0197809 -0.14811 0.302094 -0.0882617 0.0481863 -0.364632 -0.0948567 -0.145144 -0.127019 -0.0786111 -0.820104 -0.119698 -0.371635 -0.205465 -0.269523 5.5606 0.497133 1.82977 0.62181 1.00381 11.4053 1.72685 3.89853 1.40843 2.28027 6.41449 0.62929 1.80179 0.160074 1.14549 -4.83705 -0.848688 -1.82467 -0.267616 -1.13447 -0.297842 -0.751159 -26.1764 -2.58541 -10.8491 -0.841024 -4.43839 -0.890305 -5.02579 -156.104 -9.86772 -51.6985 -3.35939 -12.0635 -3.36115 -17.0166 322.471 33.4556 109.393 10.7793 27.8339 11.108 37.7433 -57.1839 -231.84 -0.0218958 -0.0187539 -0.168987 0.341584 -0.103715 0.0543688 -0.395441 -0.0438996 -0.149779 0.0139632 -0.0556207 -0.845273 -0.107152 -0.324746 0.157883 -0.136061 6.28873 0.141011 2.04982 -0.19651 0.997468 12.84 -0.633547 4.4636 -0.104638 2.48614 7.32996 -0.000997114 2.48842 0.447554 1.52955 -5.30032 -0.396345 -1.9293 -0.150114 0.11818 -0.149184 -0.75575 -27.7401 -2.3152 -10.1783 -0.806127 3.39849 -0.812454 -4.03776 -176.028 -3.28256 -57.9292 -0.656165 3.17521 -0.955202 -18.8338 362.505 -10.8904 124.383 -3.98817 -0.507182 -3.68691 43.8717 -62.9858 -253.655 -0.0226587 -0.0215495 -0.161475 0.329308 -0.0953676 0.0513292 -0.396705 -0.0427348 -0.149726 0.0135391 -0.0565556 -0.893466 -0.104237 -0.339662 0.153491 -0.146678 6.06234 0.136543 1.97552 -0.191566 0.959044 12.4327 -0.61661 4.32277 -0.102423 2.40684 6.93163 -0.00106284 2.35426 0.434982 1.4479 -5.26251 -0.385823 -1.91241 -0.146114 0.114573 -0.14521 -0.747136 -28.5184 -2.25221 -10.4129 -0.78419 3.30395 -0.79034 -4.09868 -170.189 -3.18128 -56.0015 -0.63462 3.09647 -0.925268 -18.2029 351.519 -10.6001 120.622 -3.88152 -0.505688 -3.58856 42.5515 -62.2137 -252.329 -0.0416214 -0.0298238 -0.365323 -0.279274 0.397425 0.384012 -0.737254 -0.159956 -0.228946 -0.0779886 -0.114016 -1.27048 -0.463834 -0.416493 -0.201972 -0.218677 13.6661 -0.503629 4.82258 -0.664658 3.26917 -10.508 -3.83228 -4.0087 -3.16458 -2.45083 -28.4256 -4.44428 -9.52461 -2.58208 -5.54009 -9.81867 -1.4331 -3.12866 -0.526681 -0.704169 -0.492624 -0.935922 -40.9331 -10.0107 -13.4996 -3.46236 -4.36685 -3.37955 -4.39343 -383.193 7.99731 -132.989 2.55714 11.335 2.75259 -47.7 -296.765 -73.0356 -108.526 -24.2171 -60.8044 -23.7954 -42.6352 -116.307 -442.161 -0.0398688 -0.0275266 -0.356566 -0.27031 0.384051 0.37415 -0.711583 -0.155542 -0.220842 -0.0758277 -0.109784 -1.20369 -0.451076 -0.39441 -0.196399 -0.206261 13.3145 -0.489526 4.6981 -0.646192 3.18426 -10.195 -3.72677 -3.89044 -3.07733 -2.37859 -27.5566 -4.32213 -9.23354 -2.51101 -5.37018 -9.50076 -1.39355 -3.02658 -0.512154 -0.684661 -0.479032 -0.904782 -39.1209 -9.73534 -12.8992 -3.36713 -4.24634 -3.2866 -4.19601 -373.111 7.77263 -129.484 2.48531 11.0197 2.67531 -46.4399 -288.153 -71.0249 -105.391 -23.5504 -59.1282 -23.1402 -41.4126 -112.683 -427.493 0.236103 -0.155093 0.903434 0.983334 1.14712 -1.18613 4.19144 -0.192903 1.6067 -0.0990369 1.12878 -6.72802 -0.0915502 -1.90687 -0.110548 -0.901016 -33.7938 -0.583274 -10.7206 0.0716347 -5.90206 37.0142 3.79274 12.7562 2.4705 7.50799 -82.278 0.159977 -27.1571 0.0633573 -16.2876 55.8625 -1.65133 20.5131 -0.624587 -0.818414 -0.567746 8.12146 -218.092 -2.00444 -65.487 -0.593242 -2.43948 -0.680826 -17.0877 947.544 14.397 306.335 2.79059 1.34628 4.40011 95.6424 1045.49 74.4465 356.629 26.4848 50.7575 26.2373 124.378 661.963 1415.62 0.228218 -0.154225 0.88155 0.953352 1.12124 -1.15513 4.06384 -0.187645 1.55839 -0.0963571 1.09524 -6.61635 -0.0890644 -1.8789 -0.107566 -0.89097 -32.9202 -0.567855 -10.4444 0.0691997 -5.75118 35.9414 3.68805 12.3871 2.40194 7.29042 -80.2191 0.155486 -26.4784 0.061335 -15.8807 54.2171 -1.60634 19.9125 -0.607552 -0.796294 -0.552274 7.88586 -213.678 -1.95 -64.2146 -0.577159 -2.37364 -0.662334 -16.7943 922.535 14.0128 298.262 2.71752 1.31801 4.28299 93.1307 1015.71 72.3919 346.479 25.7541 49.3501 25.5134 120.843 642.792 1370.94 -0.303343 0.197504 -1.17038 -1.30366 -1.06454 1.30643 -5.38426 -0.00741201 -1.84341 -0.121334 -1.16906 8.5733 -0.0957988 2.8608 -0.127715 1.82289 43.7825 -1.42089 14.6514 -1.55601 8.17418 -49.0693 -4.08717 -17.3063 -3.25516 -10.1222 76.4053 0.171075 25.7834 0.0185445 15.8553 -71.7564 -0.147453 -24.3891 0.0492146 -1.15823 -0.0202645 -8.45314 277.966 -2.02864 92.7632 -0.705389 -2.68492 -0.669758 30.9407 -1227.65 22.0219 -411.133 9.30044 25.5992 7.76708 -137.772 -1385.96 -80.972 -480.221 -29.5956 -66.9126 -28.2212 -172.275 -850.281 -1823.58 -0.293021 0.196899 -1.14239 -1.26363 -1.0433 1.27278 -5.21866 -0.00714806 -1.78684 -0.117941 -1.13335 8.44173 -0.0931243 2.81691 -0.124128 1.79371 42.6575 -1.38098 14.275 -1.51259 7.96562 -47.6417 -3.97418 -16.8043 -3.16476 -9.82807 74.5927 0.16651 25.1708 0.018435 15.4773 -69.6277 -0.142866 -23.6664 0.0480429 -1.12588 -0.0195256 -8.20318 272.572 -1.97199 90.9632 -0.685697 -2.60946 -0.65105 30.3408 -1195.38 21.4007 -400.326 9.03977 24.8834 7.54829 -134.152 -1346.39 -78.7342 -466.527 -28.7781 -65.0559 -27.4414 -167.375 -825.522 -1765.25 0.401914 -0.293904 1.64575 1.9853 0.523012 -1.55248 7.12441 -0.0248228 2.36568 0.0775732 1.49865 -12.805 0.0884361 -4.56291 -0.063682 -2.98268 -61.6045 1.73076 -20.6767 2.01987 -11.652 74.6912 6.00392 25.8629 4.11036 14.9198 -37.813 1.74653 -12.9694 1.31533 -9.00586 94.9053 -0.112885 31.6039 -0.188382 0.794804 -0.0707652 10.544 -415.671 1.85096 -144.975 0.629305 -1.47855 0.656019 -52.6145 1727.74 -25.9642 579.755 -12.1376 -32.8484 -9.29979 195.159 2109.33 119.155 721.822 42.6689 85.9412 41.5294 253.198 1124.34 2293.09 0.386139 -0.297311 1.61048 1.92073 0.527708 -1.51518 6.88659 -0.0242843 2.28659 0.0753016 1.44893 -12.7008 0.0859055 -4.52021 -0.0621185 -2.95052 -60.0977 1.68115 -20.171 1.96279 -11.37 72.4501 5.83732 25.0891 3.99513 14.4718 -37.4569 1.69822 -12.8412 1.27824 -8.89581 91.9236 -0.11106 30.6103 -0.183636 0.771719 -0.0692545 10.2121 -409.592 1.79793 -142.775 0.611276 -1.44195 0.637267 -51.7649 1683.74 -25.2124 564.991 -11.7919 -31.9163 -9.03147 190.19 2047.82 115.85 700.8 41.4863 83.5367 40.3781 245.843 1090.12 2210.51 0.0239748 0.0404048 0.0455647 -0.438833 0.0547126 0.405946 0.439918 0.0731151 0.157654 0.0821288 0.0920807 1.82356 0.0996518 0.672194 0.146297 0.416567 -1.6426 -1.2797 -0.476185 -1.14242 -0.130042 -16.4697 -1.03957 -5.48188 -0.119055 -3.31913 -3.6976 -1.63672 -1.23065 -0.0100742 -0.541501 5.92679 0.656849 2.07671 0.205637 0.736813 0.22422 0.759385 59.8707 2.15789 21.3542 0.69449 3.17115 0.729021 8.04638 45.4801 24.078 13.8573 8.16966 21.4746 8.14201 3.75467 -464.735 -20.9157 -154.875 -7.21371 -4.11692 -6.97442 -51.5791 70.6092 355.156 0.0263478 0.0466512 0.0379393 -0.420352 0.0409934 0.398226 0.454782 0.0711981 0.162349 0.079962 0.0950235 1.93214 0.0969782 0.706693 0.142396 0.437019 -1.47837 -1.24322 -0.423154 -1.11002 -0.10199 -15.8961 -1.00996 -5.29083 -0.114316 -3.20349 -3.15845 -1.59154 -1.05067 -0.00918708 -0.438587 6.00353 0.639619 2.09989 0.200262 0.717366 0.218337 0.765521 61.6486 2.09999 21.91 0.675881 3.0866 0.709455 8.20718 42.0048 23.3918 12.73 7.93738 20.8656 7.9101 3.39963 -449.687 -20.3213 -149.859 -7.00896 -3.97615 -6.77622 -49.907 70.799 357.937 -0.00427541 -0.0118243 0.0171217 0.0441001 -0.251033 0.107863 -0.0791669 -0.0265425 -0.0277087 0.0139446 -0.00949568 -0.528683 -0.0828583 -0.178307 0.124432 -0.0670544 -0.653858 0.274469 -0.184792 -0.246851 -0.142713 1.64711 0.527744 0.534943 -0.74144 0.309389 17.9319 0.024077 6.31524 0.125696 3.97294 -1.06966 -0.237203 -0.368865 -0.0920182 0.122743 -0.0878653 -0.130779 -17.3063 -1.7897 -5.81631 -0.619608 2.67965 -0.615575 -1.97431 18.4587 -5.0601 5.54611 -0.898134 4.66605 -1.21029 1.43674 46.402 10.073 15.2133 3.52647 -13.7786 3.50275 4.90989 -12.7616 -80.0824 -0.00485762 -0.0131972 0.0181221 0.0414059 -0.241316 0.104107 -0.0832116 -0.0258345 -0.0290305 0.0135407 -0.0104978 -0.550778 -0.0805965 -0.185632 0.120986 -0.0725733 -0.663379 0.266623 -0.188933 -0.240302 -0.144441 1.57393 0.513002 0.510917 -0.721406 0.295248 17.3382 0.0233676 6.10799 0.122102 3.84346 -1.09556 -0.230874 -0.377248 -0.0895534 0.119186 -0.0855151 -0.133418 -17.6207 -1.74085 -5.92018 -0.602692 2.60542 -0.598769 -2.00819 18.4652 -4.91538 5.566 -0.871654 4.54221 -1.17514 1.45539 44.6011 9.79171 14.6196 3.42807 -13.4064 3.405 4.71616 -12.9025 -80.776 0.0060488 0.0102816 0.0130743 -0.11128 -0.00628644 0.106504 0.110943 -0.0337924 0.0322861 -0.0300865 0.020236 0.463578 -0.14294 0.138723 -0.152343 0.0849248 -0.473631 0.201735 -0.18479 0.0271971 -0.13469 -4.1767 -0.700849 -1.31896 -0.634201 -0.778549 0.505529 2.87298 0.102958 2.05636 -0.0356562 1.49447 -0.298667 0.457226 -0.116061 -0.265764 -0.104498 0.123797 15.2154 -3.08118 4.73331 -1.07969 -3.2822 -1.01019 1.35386 13.1361 -3.72251 4.89051 -1.07033 -0.47184 -1.08605 2.00562 -117.859 -13.5392 -37.9355 -5.07402 -12.4207 -4.77553 -11.7494 17.8033 89.837 0.00663692 0.0118295 0.0111294 -0.106624 -0.00915306 0.104432 0.1146 -0.032841 0.0336448 -0.0292374 0.0210417 0.490322 -0.138996 0.148091 -0.148127 0.0905276 -0.430984 0.19652 -0.169774 0.0267016 -0.124899 -4.03183 -0.681331 -1.27267 -0.61641 -0.751077 0.600503 2.79409 0.136496 2.00001 -0.012773 1.51302 -0.290257 0.464627 -0.112803 -0.258263 -0.101557 0.127113 15.649 -2.99618 4.88753 -1.0499 -3.19138 -0.982313 1.41167 12.2214 -3.62636 4.5704 -1.04286 -0.463581 -1.05825 1.88785 -114.054 -13.1623 -36.7037 -4.93297 -12.0725 -4.64268 -11.3631 17.844 90.4887 -7 -0.0345752 -0.0584342 -0.0676295 0.633323 -0.0598872 -0.582279 -0.628508 -0.0371772 -0.23122 -0.0761049 -0.136654 -2.65932 -0.0741427 -1.00168 -0.319296 -0.593938 2.4863 0.367746 0.89907 0.316942 0.401461 22.5348 0.847496 7.39651 0.482289 4.50498 4.0286 -4.55915 1.72677 -3.72954 1.00049 -8.3764 -0.33352 -2.98578 -0.107284 -0.679605 -0.113667 -1.12381 -87.8192 -1.61574 -31.7851 -0.51493 -6.95715 -0.564709 -12.2925 -70.3277 -7.16798 -24.826 -2.37698 -6.16415 -2.65132 -9.25181 602.901 16.1657 199.063 5.50569 9.85232 5.43911 65.0372 -98.6842 -510.332 -0.0383122 -0.068377 -0.0556329 0.606661 -0.0387661 -0.572409 -0.65255 -0.0362678 -0.238686 -0.0741979 -0.141263 -2.83705 -0.0722075 -1.05792 -0.310953 -0.627997 2.22469 0.356583 0.809622 0.307437 0.350598 21.7545 0.823656 7.13939 0.46817 4.34875 3.20462 -4.43978 1.44153 -3.63149 0.82995 -8.51036 -0.325342 -3.02553 -0.104669 -0.662554 -0.110877 -1.13381 -90.8527 -1.57356 -32.7309 -0.501515 -6.77534 -0.549933 -12.5635 -64.7102 -6.95087 -22.9095 -2.30479 -5.97961 -2.5719 -8.5822 583.533 15.7121 192.656 5.35139 9.56659 5.28645 62.9358 -99.1819 -515.793 -0.00861166 -0.0146946 -0.0218065 0.159451 0.0418112 -0.155889 -0.156435 0.0577781 -0.0556282 0.0507261 -0.0304758 -0.667786 0.137195 -0.236846 0.111711 -0.129792 0.809419 -0.843931 0.328738 -0.826248 0.160402 5.67426 0.0752842 1.84557 0.0454928 1.1915 -3.15394 -6.15041 -0.93555 -3.75338 -0.605353 -2.08441 0.506056 -0.72611 0.182043 0.44309 0.169503 -0.263658 -22.0425 2.97098 -7.66 1.03974 2.41153 0.965156 -2.76753 -22.9721 16.081 -8.79668 5.45893 15.7539 5.49503 -3.69351 151.816 1.60398 49.8248 0.462554 1.12452 0.382098 16.0346 -24.5543 -127.426 -0.00951819 -0.0171075 -0.0187368 0.152814 0.0454334 -0.153105 -0.162213 0.0561884 -0.0574696 0.0493135 -0.0316772 -0.71061 0.133459 -0.250763 0.108608 -0.138506 0.740115 -0.821352 0.303956 -0.804079 0.146304 5.47911 0.0730313 1.78173 0.0440042 1.15089 -3.2428 -5.98475 -0.968348 -3.6524 -0.623928 -2.11596 0.492131 -0.735863 0.177039 0.430749 0.164839 -0.26638 -22.7654 2.89008 -7.89313 1.01143 2.34454 0.938872 -2.83987 -21.4444 15.6508 -8.25497 5.31288 15.3312 5.34796 -3.49126 146.963 1.55672 48.2277 0.448777 1.08947 0.370462 15.5174 -24.6625 -128.678 -0.00320903 -0.00803328 0.00733277 0.0715072 -0.313171 0.137868 -0.0591841 0.0226251 -0.0165302 -0.00134412 -0.0012094 -0.365109 0.0627522 -0.128659 -0.0723597 -0.0596265 -0.293411 -0.431263 -0.225763 -0.129751 -0.301363 2.54258 0.1692 0.848365 0.86519 0.558567 22.9131 -0.574524 7.68388 -0.373301 4.66355 -0.792385 0.198178 -0.236293 0.069147 -0.0128428 0.0706913 -0.0616971 -12.052 1.3587 -4.17011 0.444427 -1.57329 0.445636 -1.50294 8.53617 8.25932 5.29578 2.45282 2.49329 2.55171 3.35972 68.0086 3.1379 22.7016 1.29683 15.591 1.17138 7.59638 -9.35618 -57.2993 -0.00374677 -0.00935614 0.00849249 0.0682998 -0.302078 0.133342 -0.0630701 0.0219989 -0.0179176 -0.00132848 -0.00228767 -0.3886 0.0610417 -0.136318 -0.0704403 -0.0647141 -0.311419 -0.419736 -0.228344 -0.126357 -0.29854 2.451 0.164498 0.817799 0.841603 0.538866 22.1966 -0.559514 7.44377 -0.363589 4.518 -0.819155 0.192692 -0.246018 0.067234 -0.0126774 0.0687368 -0.0654324 -12.449 1.32167 -4.29863 0.432311 -1.53155 0.433489 -1.54296 8.80091 8.03854 5.31849 2.38738 2.42806 2.48357 3.32466 65.7606 3.05078 21.9511 1.26101 15.166 1.13894 7.34522 -9.5266 -58.3248 -0.172032 -0.0211043 -0.988583 -0.447729 -0.575159 1.20915 -3.02574 0.150587 -1.07137 0.0276934 -0.666502 -0.927716 0.129492 -0.502661 0.038945 -0.364086 37.7728 2.25908 12.6671 0.958584 7.05026 -16.0006 -1.59861 -4.98988 -0.931094 -2.80309 42.1333 0.715727 13.6161 0.566972 8.18435 -39.8943 1.29159 -13.8629 0.436047 0.193001 0.42449 -4.98901 -30.2983 2.80325 -14.2961 0.904854 0.831321 0.912741 -7.56161 -1082.64 -45.3922 -362.969 -15.3234 -20.0185 -14.9123 -121.932 -428.708 -29.2842 -136.873 -8.94018 -17.512 -9.27503 -41.5183 -467.506 -1493.7 -0.167849 -0.0217153 -0.960749 -0.43657 -0.557571 1.17578 -2.94796 0.146496 -1.04375 0.0269269 -0.649293 -0.928213 0.125975 -0.497597 0.0378577 -0.359367 36.7292 2.19773 12.3172 0.932512 6.8551 -15.5844 -1.55538 -4.86047 -0.905969 -2.73063 40.9181 0.6959 13.2226 0.551296 7.94783 -38.8502 1.2565 -13.4996 0.4242 0.18763 0.412957 -4.85795 -30.0328 2.72711 -14.0942 0.880277 0.808102 0.887951 -7.41869 -1052.92 -44.1597 -353.004 -14.9073 -19.4742 -14.5074 -118.585 -417.401 -28.4922 -133.268 -8.69842 -17.0393 -9.02422 -40.4279 -455.162 -1455.2 -0.250888 -0.0216845 -1.5062 -0.841315 0.25614 1.34371 -4.40689 0.0846921 -1.38354 0.0402776 -0.880604 -0.92363 0.0270397 0.0209093 0.220602 0.0125177 57.5785 1.81212 19.5135 0.66348 10.8571 -30.0388 -0.42536 -10.0133 0.00289189 -5.69549 -18.7336 0.811973 -6.08882 0.582119 -3.33324 -58.0794 0.698086 -18.6281 0.279195 0.280695 0.237483 -5.7292 -29.8487 0.583072 -2.82906 0.229146 4.76854 0.154485 3.8781 -1650.57 -38.0177 -557.284 -12.1887 -15.2719 -11.9449 -189.719 -804.587 -8.97477 -268.405 -2.29723 -1.60592 -2.84525 -89.5725 -680.461 -2139.79 -0.243489 -0.0196185 -1.46669 -0.817297 0.246697 1.30805 -4.2822 0.0824095 -1.34429 0.039206 -0.855673 -0.866561 0.0263165 0.0310375 0.214663 0.0186112 56.043 1.76317 18.993 0.645617 10.568 -29.2029 -0.413721 -9.73463 0.00294802 -5.53676 -18.1342 0.790506 -5.89323 0.566732 -3.22451 -56.4592 0.679278 -18.1078 0.271666 0.273263 0.231084 -5.56874 -28.3455 0.567477 -2.52062 0.223005 4.64018 0.150366 3.85049 -1606.32 -36.9904 -542.341 -11.8594 -14.8603 -11.6221 -184.631 -782.394 -8.72956 -261.001 -2.23432 -1.56 -2.76747 -87.1016 -661.614 -2079.32 0.226308 0.0271801 1.32047 0.67193 0.108875 -1.27689 3.97851 -0.0884529 1.36366 0.0789106 0.82391 1.18387 -0.0316696 0.621095 0.262309 0.31121 -50.463 -2.18121 -16.6095 -0.811794 -9.13919 24.0037 0.333736 7.7583 0.530402 4.2679 -7.96604 -0.924637 -2.60581 -0.248081 -1.74566 52.4485 -0.735589 17.8294 -0.277121 0.759656 -0.271267 6.18361 38.5471 -0.682501 17.7633 -0.254925 5.70064 -0.279746 9.29302 1446.45 44.6512 478.954 14.7949 17.785 14.4955 156.91 643.052 7.06214 210.175 1.41043 10.7976 2.25937 67.2638 614.576 1960.4 0.22039 0.0269717 1.28422 0.654155 0.10503 -1.24201 3.87258 -0.0860513 1.32733 0.0767792 0.801963 1.16323 -0.030808 0.608084 0.255214 0.305074 -49.0866 -2.12204 -16.1564 -0.789752 -8.88968 23.361 0.324732 7.55064 0.516076 4.1538 -7.7174 -0.899387 -2.52426 -0.241219 -1.69178 51.0437 -0.715615 17.3517 -0.269597 0.739131 -0.263902 6.01788 37.7506 -0.663931 17.3647 -0.247992 5.54646 -0.272141 9.06886 1407.08 43.4401 465.917 14.3936 17.3022 14.1023 152.639 625.764 6.87146 204.525 1.37244 10.5058 2.19838 65.4564 598.066 1908.15 -0.0113564 -0.00928567 -0.0861926 0.154196 -0.0528045 0.0381587 -0.202832 0.0531851 -0.0863445 0.149713 -0.040516 -0.422129 0.0960732 -0.218098 0.571309 -0.107165 3.27893 -0.18689 1.07229 -0.215749 0.601729 5.49418 -1.58156 1.81992 -1.10437 1.06092 3.81535 2.50488 1.04951 2.14884 0.634625 -2.68791 0.465226 -1.06149 0.151488 1.31223 0.163935 -0.463885 -13.9353 2.08063 -6.32455 0.663517 12.3752 0.734229 -3.24289 -93.8425 3.37935 -30.9401 1.25292 3.97593 1.36265 -10.043 147.06 -27.9932 48.8522 -9.20182 -19.4202 -9.37239 16.1255 -31.5781 -129.379 -0.0117745 -0.0108238 -0.0822786 0.148543 -0.0483459 0.036207 -0.203713 0.0517286 -0.0861368 0.145631 -0.0407088 -0.449476 0.0934581 -0.225136 0.555778 -0.112049 3.15991 -0.182011 1.03312 -0.210044 0.579213 5.31894 -1.53883 1.7618 -1.0746 1.02687 3.60096 2.43635 0.984042 2.09014 0.595155 -2.67112 0.452485 -1.05146 0.147337 1.27646 0.159447 -0.457596 -14.3982 2.02399 -6.43375 0.645451 12.0387 0.71425 -3.24882 -90.723 3.29132 -29.9085 1.22017 3.8709 1.3269 -9.70574 142.604 -27.237 47.3711 -8.95324 -18.8968 -9.11921 15.6358 -31.2149 -128.868 0.0725549 0.0454774 0.62909 0.547937 -0.585938 -0.721667 1.26809 0.277095 0.439281 0.0706656 0.24849 1.92778 0.440928 0.64951 0.0605653 0.37907 -24.077 3.36201 -8.31273 1.30056 -5.60527 19.5416 -0.419979 6.49727 -0.262605 3.82836 42.8368 10.7832 14.3363 5.21452 8.29796 16.6845 2.44831 5.71266 0.852476 0.641979 0.832597 2.00553 62.1972 9.56162 20.8922 3.30794 1.33793 3.20468 7.07389 690.476 -62.8279 236.048 -21.3649 -23.7676 -21.3079 82.4328 523.222 -6.60468 174.243 -2.59814 -3.61271 -2.5286 57.8536 195.312 741.092 0.0689887 0.0402993 0.615521 0.529836 -0.563385 -0.704132 1.21966 0.269552 0.422675 0.0686973 0.238911 1.79003 0.428953 0.603364 0.0588177 0.351628 -23.491 3.27048 -8.10974 1.265 -5.46705 18.9539 -0.408896 6.30179 -0.255847 3.71293 41.4312 10.4895 13.8662 5.07217 8.02399 16.1087 2.38167 5.51653 0.829274 0.624113 0.809934 1.93733 58.6586 9.30195 19.7074 3.21811 1.29937 3.11765 6.67538 673.035 -61.1174 230.077 -20.7832 -23.1175 -20.7279 80.3422 508.006 -6.43102 169.175 -2.52947 -3.52122 -2.46187 56.1697 188.933 714.404 0.00562271 0.00459492 0.0425556 -0.0761457 0.0262603 -0.0191378 0.100432 0.0409344 0.0400867 -0.0428712 0.0137868 0.208937 0.0830748 0.0885561 -0.310026 0.0214312 -1.61884 -0.0845896 -0.534472 0.125652 -0.323069 -2.7131 -0.0844333 -0.982852 -0.582423 -0.644353 -1.89741 -3.12243 -0.614375 -1.947 -0.497702 1.33095 0.360798 0.502171 0.129818 -0.375051 0.126753 0.205253 6.89792 1.80106 2.71028 0.596814 -6.71577 0.58982 1.17961 46.3305 1.71128 15.3722 0.559398 -2.32861 0.610938 5.03829 -72.62 -1.63211 -25.6266 -0.993796 -10.5508 -0.609412 -9.49164 15.6364 64.0591 0.00583135 0.00536067 0.0406173 -0.0733485 0.0240426 -0.0181627 0.100883 0.0398327 0.0400609 -0.0416974 0.0140553 0.222568 0.0808291 0.0925968 -0.3016 0.0247243 -1.55997 -0.0822048 -0.514961 0.122317 -0.311226 -2.62648 -0.0820778 -0.951839 -0.566558 -0.624253 -1.79078 -3.03749 -0.579309 -1.894 -0.473136 1.32276 0.351087 0.497883 0.126323 -0.364782 0.12334 0.202816 7.1291 1.75237 2.77641 0.580682 -6.53325 0.573876 1.19431 44.7882 1.66314 14.8596 0.543638 -2.26685 0.593797 4.86939 -70.418 -1.58668 -24.8539 -0.96647 -10.2634 -0.592491 -9.20823 15.4577 63.8131 0.131529 0.144159 0.878941 -0.734504 -1.08072 0.0830195 2.33954 -0.1452 0.831547 -0.15157 0.536805 6.41737 -0.18811 2.30013 -0.278389 1.41014 -33.461 -2.14954 -11.3484 -1.5285 -6.21285 -26.1199 0.167367 -8.86414 0.580064 -5.76368 79.722 -5.09947 26.2185 -3.30968 15.6838 30.9618 -1.25118 10.7851 -0.400804 -1.29261 -0.404807 3.89375 210.443 -4.05543 73.6716 -1.32014 -5.94435 -1.31909 26.9019 957.883 43.038 323.575 15.1203 30.7097 14.712 110.816 -698.681 1.79528 -235.882 0.822117 8.92375 0.488204 -80.6462 363.502 1607.43 0.134207 0.155647 0.841546 -0.701912 -1.07748 0.0886626 2.331 -0.141134 0.827352 -0.147255 0.53336 6.57708 -0.182913 2.34916 -0.270429 1.43891 -32.2947 -2.08969 -10.954 -1.48585 -5.99108 -25.1855 0.163996 -8.54823 0.565745 -5.56188 78.5162 -4.95568 25.8264 -3.21595 15.4504 30.6048 -1.21612 10.654 -0.389552 -1.25575 -0.393449 3.84227 211.97 -3.94338 74.0887 -1.28364 -5.77427 -1.28264 26.9798 926.966 41.8411 313.145 14.7001 29.8541 14.3032 107.254 -675.7 1.76743 -228.138 0.806634 8.70693 0.481992 -78.008 357.888 1589.63 -0.127705 -0.141845 -0.832612 0.7443 0.864612 -0.0436295 -2.27274 0.131105 -0.730693 0.123435 -0.4512 -6.31965 0.167083 -1.82083 0.155531 -1.00823 31.6883 1.7147 10.6617 1.13739 5.73579 26.4681 -1.43768 9.11295 -1.20986 5.59204 -63.8842 -0.990976 -21.0948 -0.994644 -12.3878 -30.083 1.12801 -9.80129 0.364164 1.04647 0.362095 -3.1072 -207.294 3.60005 -62.9402 1.18463 3.28312 1.15133 -16.7824 -907.052 -34.6239 -304.769 -12.6477 -23.1558 -12.0086 -103.178 707.992 -24.4657 241.359 -8.09485 -20.1521 -8.00694 84.0431 -353.216 -1568.71 -0.13058 -0.153627 -0.796269 0.711252 0.867614 -0.0504587 -2.26683 0.127419 -0.729507 0.119879 -0.450241 -6.48702 0.162454 -1.88453 0.150895 -1.0489 30.5662 1.66661 10.2845 1.10532 5.52615 25.5208 -1.3999 8.78915 -1.1785 5.39421 -63.122 -0.969801 -20.8464 -0.971792 -12.2466 -29.7571 1.09628 -9.69926 0.353899 1.01625 0.351889 -3.07784 -209.015 3.50031 -63.6844 1.1518 3.18502 1.11941 -17.1467 -877.439 -33.6546 -294.823 -12.2944 -22.5046 -11.6729 -99.8136 684.699 -23.8238 233.446 -7.88237 -19.6314 -7.79707 81.306 -347.944 -1552.35 0.0928769 0.104086 0.573712 -0.634639 0.138786 -0.340627 1.65537 -0.0887552 0.548673 -0.0514332 0.340399 4.65115 -0.0980126 1.60182 -0.0123999 1.02494 -21.8182 -1.55869 -7.10072 -1.10355 -3.56262 -22.5729 1.19438 -7.42314 1.20108 -4.40867 -9.77581 -1.54405 -3.8487 -0.776925 -2.50672 21.9219 -0.762374 7.28712 -0.238487 -0.424073 -0.248282 2.41878 152.71 -2.10867 52.0435 -0.68693 -0.204171 -0.719241 18.1581 624.366 31.0635 205.199 11.033 22.0658 10.6646 66.6114 -603.841 20.2985 -199.626 6.4271 20.2091 6.79505 -65.4737 257.456 1147.44 0.0955195 0.113989 0.546944 -0.606955 0.113501 -0.324873 1.65585 -0.0862417 0.548962 -0.0498677 0.340351 4.80085 -0.0952746 1.65046 -0.011721 1.05253 -21.0125 -1.51513 -6.83644 -1.07263 -3.42194 -21.7739 1.16298 -7.15941 1.16969 -4.2515 -8.72182 -1.49758 -3.48118 -0.752529 -2.28046 21.7263 -0.740763 7.22285 -0.231702 -0.411072 -0.241234 2.3979 154.548 -2.04975 52.6279 -0.667718 -0.191207 -0.699167 18.3329 603.349 30.1964 198.265 10.7254 21.4485 10.3672 64.3438 -584.132 19.7656 -193.098 6.25854 19.6821 6.6167 -63.3252 253.98 1137.64 0.0095098 0.00683285 0.0840421 0.065653 -0.0893018 -0.090236 0.166413 -0.208874 0.0756161 0.0365963 0.0428174 0.291715 -0.290291 0.137973 0.277424 0.0747926 -3.21548 -1.38594 -0.918983 -0.282231 -0.608203 2.34196 6.4101 0.539497 3.53601 0.233634 6.53487 9.86204 2.26733 7.54158 1.26271 2.19042 -1.83383 0.907888 -0.591561 0.324361 -0.615623 0.417963 9.43472 -6.29012 4.02921 -2.00768 6.01605 -2.15831 1.93077 92.2028 26.6741 27.8674 9.27028 5.53826 9.07915 7.37483 62.7099 114.584 16.6124 37.4163 63.2781 37.8691 2.69648 25.6469 100.342 0.00908814 0.00624338 0.082121 0.0635406 -0.0861978 -0.0879979 0.160462 -0.203216 0.0730852 0.0355991 0.0413655 0.275047 -0.282427 0.131309 0.269895 0.0710065 -3.13515 -1.34842 -0.896361 -0.274615 -0.593123 2.27254 6.23636 0.522889 3.44014 0.226105 6.3327 9.59463 2.19752 7.33709 1.22346 2.1184 -1.78416 0.879051 -0.57554 0.315523 -0.598949 0.405217 8.98915 -6.11971 3.85663 -1.95329 5.85278 -2.09983 1.85725 89.8343 25.952 27.1558 9.01932 5.38879 8.83337 7.18966 60.9042 111.478 16.1267 36.4021 61.5626 36.8427 2.61152 24.8406 96.9457 0.0168168 0.0147243 0.128257 -0.265406 0.0737008 -0.0374892 0.300974 -0.069501 0.0811149 -0.0791215 0.0258862 0.671056 -0.148702 0.13092 -0.165309 0.0196783 -4.87634 0.315933 -1.68339 0.487939 -0.952763 -9.45737 0.119195 -3.09082 0.308799 -1.74565 -5.30969 3.19423 -1.93387 1.78651 -1.22821 3.99114 -0.607557 1.16289 -0.210338 -0.690217 -0.191756 0.276523 22.1702 -3.22034 5.38343 -1.11416 -3.57302 -1.01377 0.438028 139.533 -5.75192 47.6997 -1.98021 -9.10591 -2.03302 16.6821 -253.147 1.69559 -83.3454 0.365349 4.99397 0.544405 -27.1067 46.9042 195.715 0.0175741 0.0173167 0.122144 -0.255748 0.0666431 -0.0349395 0.303477 -0.0675921 0.0824805 -0.0769369 0.0273421 0.717699 -0.144653 0.149013 -0.160749 0.0321618 -4.69378 0.307681 -1.62088 0.474953 -0.916566 -9.15705 0.116191 -2.99235 0.300703 -1.68948 -4.98028 3.10876 -1.81958 1.73888 -1.1577 3.97666 -0.590868 1.16269 -0.204562 -0.671158 -0.186484 0.279529 22.9743 -3.13265 5.70653 -1.08382 -3.47444 -0.986156 0.58295 134.789 -5.60198 46.0842 -1.92857 -8.86367 -1.97989 16.1213 -245.5 1.65368 -80.824 0.356768 4.86349 0.531015 -26.2842 46.4563 195.417 0.016549 0.0144847 0.126199 -0.261147 0.0725894 -0.0369893 0.296204 0.0378381 0.0884981 0.0291528 0.0388724 0.66029 0.0797578 0.200247 0.0232278 0.115149 -4.79797 -0.145076 -1.57598 -0.0274202 -0.860966 -9.30551 -0.0826354 -3.03584 -0.249268 -1.73424 -5.22928 -3.23767 -1.88103 -2.18443 -1.16492 3.92799 0.33568 1.22067 0.118581 0.261208 0.115503 0.349627 21.8162 1.7307 6.84553 0.569325 0.512716 0.54349 2.00527 137.29 3.05319 45.3971 0.819793 0.738887 0.910576 14.9149 -249.081 -1.9019 -81.9113 -1.3361 -4.9641 -0.995131 -26.589 46.1627 192.614 0.0172996 0.0170491 0.120171 -0.251633 0.0656201 -0.0344708 0.298714 0.0368378 0.0896226 0.0284026 0.0399516 0.706479 0.0776154 0.216212 0.022678 0.124895 -4.61811 -0.140838 -1.51657 -0.0264423 -0.827376 -9.00981 -0.0801722 -2.93903 -0.242244 -1.67848 -4.90419 -3.14886 -1.76888 -2.12445 -1.09656 3.91415 0.326804 1.21855 0.115442 0.25448 0.112448 0.350531 22.6137 1.68421 7.12361 0.554034 0.500548 0.528897 2.10591 132.617 2.96458 43.8478 0.795582 0.714376 0.883957 14.4032 -241.554 -1.84636 -79.4318 -1.29858 -4.82476 -0.966815 -25.7815 45.7254 192.343 -0.18347 0.00414887 -1.00427 -0.58078 -0.683329 1.27294 -3.22401 -0.0350745 -1.13098 -0.103456 -0.710949 0.18364 0.0392634 -0.199317 -0.0895508 -0.237345 38.3853 -1.11741 13.203 -0.908923 7.54641 -20.7415 -1.79988 -6.46589 -0.290688 -3.83755 50.1123 -0.0484569 16.4689 0.281948 9.88772 -42.4958 -0.342032 -14.674 -0.105598 -0.962785 -0.119837 -5.23006 6.01096 0.8515 -3.64143 0.258753 -1.93817 0.262985 -4.99974 -1100.32 19.0944 -375.212 8.1117 15.6407 6.99618 -130.992 -555.606 -33.0957 -177.342 -10.2688 -6.33616 -10.614 -53.861 -497.917 -1499.69 -0.178357 0.00438378 -0.977357 -0.564755 -0.665398 1.23862 -3.1354 -0.034121 -1.09992 -0.100648 -0.691431 0.186191 0.0382016 -0.191403 -0.0871146 -0.229401 37.3509 -1.08709 12.8472 -0.884263 7.34311 -20.1743 -1.75108 -6.28895 -0.282778 -3.73252 48.7758 -0.0470174 16.0298 0.274398 9.62408 -41.3333 -0.332737 -14.2727 -0.102728 -0.936652 -0.116581 -5.08711 6.0112 0.828473 -3.48829 0.251757 -1.88544 0.255874 -4.84604 -1070.61 18.5762 -365.081 7.89164 15.2163 6.80635 -127.455 -540.457 -32.1983 -172.506 -9.99039 -6.16388 -10.3262 -52.3911 -484.328 -1458.47 0.253997 -0.0087594 1.42334 0.920151 0.132418 -1.39858 4.46014 0.0717271 1.35929 0.104472 0.779306 -0.404441 -0.0193982 -0.493825 -0.0710706 -0.490733 -54.4182 0.886654 -19.1062 0.871607 -11.0555 32.8488 0.954313 10.6116 -0.546739 6.22153 -9.77975 -3.07804 -3.23368 -1.57791 -2.63489 58.7751 0.677058 18.491 0.196413 0.992215 0.219593 5.4439 -13.4158 -0.421768 -12.2545 -0.171894 -1.54599 -0.126206 -9.35313 1560.05 -13.7404 539.405 -6.41524 -14.205 -5.46329 192.906 879.811 18.55 287.457 5.64625 -7.95176 5.97884 91.9285 688.577 2061.57 0.246199 -0.0107781 1.38676 0.893355 0.132646 -1.36184 4.33123 0.0697641 1.31976 0.10161 0.75656 -0.442374 -0.018887 -0.496764 -0.0692053 -0.487251 -52.9815 0.862391 -18.6012 0.847807 -10.7637 31.9254 0.92828 10.313 -0.532128 6.04625 -9.65463 -2.99545 -3.19271 -1.53574 -2.59156 57.1116 0.658541 17.9663 0.191033 0.965058 0.213585 5.28845 -14.1118 -0.410653 -12.2761 -0.167342 -1.50541 -0.122889 -9.21791 1518.5 -13.3636 525.03 -6.23987 -13.8166 -5.31375 187.76 855.375 18.0442 279.469 5.49224 -7.73993 5.81578 89.3709 669.295 2001.93 0.260297 -0.0110516 1.46807 0.964656 0.0520617 -1.41716 4.57008 0.171987 1.49751 0.174691 0.892282 -0.508507 0.091666 -0.0400653 0.127447 -0.0107929 -56.1316 2.60338 -19.4867 1.83917 -11.2175 34.4352 0.818968 10.8666 -0.19721 6.47279 -3.90155 3.12811 -1.52827 2.40413 -1.26652 60.221 1.55928 19.8661 0.530721 1.61111 0.516202 6.49986 -16.8498 1.98481 -2.81433 0.688097 2.75471 0.647292 1.00741 1609.2 -46.4454 552.173 -17.1463 -32.6174 -16.0386 194.979 922.28 16.2055 296.733 4.28429 -1.62217 4.89878 91.7145 705.498 2104.8 0.252154 -0.0134374 1.43066 0.936301 0.0551933 -1.38013 4.43666 0.167304 1.45372 0.169921 0.866164 -0.552921 0.0891645 -0.058406 0.123921 -0.0221851 -54.6557 2.53255 -18.9738 1.78911 -10.9228 33.4625 0.796571 10.5589 -0.192109 6.28942 -3.96234 3.04236 -1.5424 2.33827 -1.26561 58.5049 1.51682 19.2996 0.51627 1.56713 0.502145 6.31428 -17.6543 1.93064 -3.15906 0.669324 2.67849 0.629627 0.839358 1566.45 -45.1814 537.499 -16.6798 -31.7294 -15.6022 189.793 896.58 15.7627 288.456 4.167 -1.58257 4.7648 89.1501 685.64 2043.27 0.307154 -0.621045 0.280132 2.84965 5.70421 -2.52322 5.34625 0.424632 1.91717 0.469557 1.15505 -27.2356 -0.0558352 -8.70919 -0.175845 -5.29395 -10.9534 2.29489 -3.59751 2.02532 -1.96102 101.567 7.66421 35.1463 5.94659 22.3548 -419.139 0.143097 -137.844 -1.08219 -82.5612 70.2442 3.78714 24.6246 1.25224 4.21449 1.33267 8.99631 -888.794 -1.29867 -288.406 -0.49388 -4.18208 -0.415634 -90.8128 316.333 -43.1953 104.607 -13.9249 -38.1987 -14.4454 34.2554 2718.88 141.526 930.027 46.4763 111.794 48.6609 326.003 821.722 383.018 0.287104 -0.633131 0.298039 2.74859 5.59854 -2.46966 5.09832 0.412878 1.83077 0.456441 1.10289 -27.1241 -0.0545081 -8.68236 -0.171859 -5.27631 -11.1438 2.22969 -3.66329 1.96814 -2.00818 98.3891 7.45432 34.0517 5.7828 21.6633 -409.574 0.128707 -134.706 -1.06045 -80.6836 67.435 3.68235 23.6546 1.21757 4.09685 1.29582 8.651 -878.289 -1.26751 -285.124 -0.48185 -4.08563 -0.405695 -89.8674 317.072 -41.9674 104.892 -13.528 -37.1197 -14.0349 34.378 2637.6 137.652 902.284 45.204 108.717 47.3289 316.318 791.495 324.241 -0.362581 0.504675 -1.52027 -3.94598 -2.33023 3.62684 -6.29127 -0.673818 -1.99954 -0.61491 -1.01002 22.3691 -0.199782 7.6917 -0.227258 5.14699 58.4885 -9.11885 19.4711 -6.33445 12.1649 -140.605 2.19383 -47.3688 1.20986 -29.5981 172.268 7.8831 56.5357 5.06244 34.3316 -82.5732 -5.98657 -26.6938 -2.09436 -5.50708 -2.00833 -8.33388 732.519 -4.25603 249.394 -1.45021 -4.61695 -1.36008 86.6484 -1680.22 170.793 -560.579 60.5893 118.398 57.401 -187.909 -3763.56 32.7407 -1264.41 9.97905 13.8637 9.4048 -428.163 -965.434 -1188.98 -0.334483 0.536057 -1.5188 -3.80191 -2.3433 3.55165 -5.96021 -0.655174 -1.89167 -0.597638 -0.950147 22.7393 -0.194078 7.80922 -0.219885 5.20357 57.6627 -8.86705 19.1978 -6.1592 11.9915 -136.131 2.13779 -45.8636 1.18117 -28.6625 170.394 7.68585 55.9357 4.93707 33.9619 -78.9243 -5.82097 -25.4987 -2.03646 -5.35249 -1.95277 -7.94987 733.83 -4.1344 249.699 -1.40879 -4.46552 -1.32116 86.6619 -1649.19 166.075 -550.249 58.9169 115.121 55.8159 -184.454 -3649.72 31.9143 -1226.18 9.72851 13.5612 9.17047 -415.235 -926.87 -1081.35 0.197468 -0.262414 0.594127 1.95593 0.347485 -1.41884 3.43729 0.435033 1.16036 0.165388 0.786249 -11.5769 -0.112938 -3.94522 -0.304882 -2.30886 -22.865 4.57194 -6.42081 1.81916 -4.45553 69.7234 4.06809 24.951 6.40202 15.7035 -26.0585 -4.25872 -7.98491 -3.1986 -5.23599 45.1632 3.85873 15.1973 1.35615 1.51004 1.3507 5.13527 -378.532 -2.48544 -128.109 -0.849031 -6.76598 -0.873555 -43.992 656.919 -86.0133 196.411 -24.8653 -33.7269 -26.6475 50.6235 1866.54 75.8455 653.185 29.3004 118.174 27.6806 238.742 528.328 704.598 0.184621 -0.273788 0.594326 1.88769 0.369338 -1.38986 3.27826 0.423087 1.10689 0.160657 0.751609 -11.6637 -0.109997 -3.97203 -0.297118 -2.32672 -22.5568 4.44612 -6.35118 1.7684 -4.39891 67.5618 3.95645 24.1839 6.22684 15.2232 -26.4987 -4.15003 -8.15091 -3.11677 -5.32412 43.3604 3.75278 14.592 1.31893 1.46692 1.31363 4.93122 -376.955 -2.42066 -127.535 -0.826888 -6.59341 -0.850729 -43.7687 645.069 -83.6457 193.083 -24.1789 -32.7848 -25.9132 49.9234 1811.09 73.7651 633.86 28.4982 114.941 26.922 231.729 508.923 654.566 0.247444 -0.033409 1.32694 0.939992 0.423404 -1.43856 4.34389 0.0159594 1.55469 0.0143685 1.05032 -1.47936 0.0493949 -0.267325 0.0395296 0.0120144 -50.7389 0.619035 -16.1658 0.660791 -8.44664 33.553 -2.56496 11.7049 -1.62731 7.27545 -31.1334 -1.13732 -10.3648 -0.797114 -6.34215 57.238 0.185746 20.0359 0.0512115 0.198441 0.0530055 7.30904 -48.4294 1.0656 -11.2577 0.357036 0.83631 0.400905 -0.468292 1454.63 -8.84251 471.45 -5.13927 -10.3418 -3.60819 148.444 898.637 -44.268 309.069 -14.9414 -27.2108 -14.8839 109.301 670.538 1923.45 0.239582 -0.0353547 1.29349 0.912168 0.416753 -1.40104 4.21601 0.0155027 1.50916 0.0139407 1.0198 -1.50106 0.048038 -0.280706 0.0383815 -0.000717308 -49.4119 0.601963 -15.7438 0.642657 -8.22762 32.6018 -2.49566 11.3737 -1.58347 7.06983 -30.4665 -1.10753 -10.1429 -0.776261 -6.20575 55.5975 0.180499 19.4631 0.0497514 0.192725 0.0514973 7.10095 -48.456 1.03633 -11.3997 0.347227 0.811981 0.38991 -0.605037 1416.13 -8.59722 458.981 -4.99807 -10.0572 -3.50854 144.525 873.534 -43.0721 300.443 -14.5378 -26.4781 -14.4818 106.255 651.581 1866.56 0.247494 -0.033432 1.32727 0.940287 0.422944 -1.43867 4.34479 -0.111649 1.46175 -0.027697 0.881568 -1.48017 -0.0959597 -0.811194 -0.0205075 -0.677852 -50.7514 -0.889312 -15.8802 -0.0873127 -8.34936 33.5637 -1.05316 11.2917 -0.93796 6.95043 -31.0992 -1.38605 -10.5498 -0.671082 -7.05141 57.25 -0.935661 19.2205 -0.31907 -0.171212 -0.327966 6.48398 -48.4536 -2.08445 -23.0464 -0.703022 -0.464792 -0.67959 -12.3852 1454.99 19.9822 466.031 5.45044 3.95474 6.30247 142.857 898.924 -17.2686 301.722 -5.95411 -14.8993 -5.97026 101.886 670.68 1923.83 0.239637 -0.0353599 1.2938 0.91247 0.416276 -1.40113 4.21695 -0.108648 1.41876 -0.0269846 0.855633 -1.50147 -0.0933774 -0.809712 -0.0200282 -0.671814 -49.4238 -0.865506 -15.4658 -0.0851715 -8.13292 32.6124 -1.02483 10.9717 -0.912799 6.75368 -30.4321 -1.34951 -10.3225 -0.653639 -6.89558 55.6098 -0.910516 18.67 -0.310495 -0.166908 -0.319149 6.29832 -48.4714 -2.02836 -22.8662 -0.684103 -0.453851 -0.661303 -12.1981 1416.47 19.4463 453.708 5.30464 3.85186 6.13353 139.089 873.818 -16.8044 293.296 -5.794 -14.5001 -5.80975 99.0413 651.724 1866.95 0.246784 -0.0332698 1.32303 0.936298 0.42921 -1.43731 4.3324 -0.00104204 1.51943 0.0108427 0.969822 -1.47262 0.0388642 -0.32531 -0.0211323 -0.203762 -50.5891 0.635062 -15.8053 0.829345 -8.21871 33.4216 -1.22699 11.511 -0.603215 7.00977 -31.5571 1.90332 -10.4179 1.19727 -6.3862 57.0871 0.0362189 19.7093 0.0163328 0.167268 -0.0295592 7.02612 -48.2024 0.83741 -12.4874 0.296629 -0.478224 0.201063 -1.69065 1450.33 -9.15762 464.081 -4.68849 -13.5696 -3.50017 141.826 895.119 -20.3794 305.215 -7.33683 -8.92894 -6.89354 106.23 668.773 1918.63 0.238966 -0.0351546 1.28963 0.908627 0.422291 -1.39979 4.20506 -0.00103749 1.47493 0.0105113 0.94153 -1.4931 0.0377931 -0.336652 -0.0206347 -0.210365 -49.2651 0.617562 -15.3927 0.806649 -8.00564 32.4748 -1.19395 11.1853 -0.587121 6.81155 -30.8747 1.85072 -10.1932 1.1641 -6.2478 55.4527 0.0350291 19.146 0.0158196 0.162404 -0.0288283 6.82593 -48.2048 0.814327 -12.5858 0.28846 -0.466891 0.195486 -1.79087 1411.93 -8.90392 451.804 -4.55955 -13.1976 -3.40349 138.084 870.129 -19.8309 296.699 -7.13923 -8.69149 -6.708 103.269 649.882 1861.98 -0.000198859 -0.00056984 0.00286653 0.0061495 -0.0511221 0.0236616 -0.00375291 -0.022 -0.00352598 -0.050418 -0.00560292 -0.0262663 -0.0553548 -0.0180455 -0.231245 -0.0305787 -0.110776 0.348106 0.0326585 0.410011 0.0698838 0.218581 -0.950225 0.0723779 -0.657986 0.0666442 3.74377 -1.88146 1.53585 -1.47161 1.13145 -0.0506032 -0.193376 -0.0368776 -0.0616384 -0.443136 -0.0668056 -0.0253891 -0.870833 -1.19971 -0.491753 -0.381236 -5.01179 -0.415937 -0.298837 3.18696 -6.64558 -0.26552 -2.37274 -7.83011 -2.27019 -0.989577 5.84589 -16.9599 1.94149 -5.51399 -11.7389 -5.75772 0.643047 -0.599565 -3.91213 -0.000251346 -0.000697122 0.0029147 0.00586523 -0.0494952 0.0229472 -0.00415981 -0.021405 -0.00360046 -0.0490536 -0.00555401 -0.0286476 -0.0538556 -0.018589 -0.224982 -0.030371 -0.110178 0.338657 0.0309676 0.398888 0.0674949 0.210557 -0.924484 0.0697147 -0.640168 0.0644154 3.63346 -1.83052 1.49128 -1.43177 1.09901 -0.0537014 -0.188146 -0.0373724 -0.0599716 -0.431144 -0.0649987 -0.025202 -0.914265 -1.16722 -0.500803 -0.370911 -4.87605 -0.404671 -0.29822 3.14655 -6.4652 -0.242924 -2.30834 -7.61769 -2.20857 -0.957572 5.64995 -16.5005 1.87634 -5.36462 -11.421 -5.60175 0.621424 -0.622595 -4.04498 -0.00290875 -0.00936429 0.053306 0.102283 -0.925089 0.443575 -0.0556769 0.0260273 -0.0121479 0.0363706 0.000179765 -0.433565 0.0787535 -0.098486 0.13352 -0.0208537 -2.05885 -0.711415 -0.64141 -0.666311 -0.419565 3.63452 0.0788413 1.20009 0.0544972 0.734048 67.7479 -1.71046 22.5733 -0.718845 13.9559 -0.753932 0.228095 -0.195229 0.0800486 0.31862 0.0730473 -0.0276662 -14.394 1.70522 -3.80278 0.592789 2.88737 0.541589 -0.59232 59.2213 13.7173 18.9178 4.65316 12.8266 4.58278 5.80872 97.1945 1.57398 32.2188 0.447045 1.17285 0.562062 10.5784 -8.9512 -61.7704 -0.00385209 -0.0116312 0.0540842 0.0974343 -0.895754 0.430262 -0.0631507 0.0253005 -0.0148217 0.0353509 -0.00164304 -0.476443 0.0766031 -0.114053 0.129834 -0.0312571 -2.04553 -0.692397 -0.63826 -0.648454 -0.416939 3.49893 0.076514 1.15518 0.052791 0.706688 65.7556 -1.66503 21.9094 -0.700026 13.5463 -0.81244 0.221725 -0.216329 0.0778154 0.309686 0.0710043 -0.0357642 -15.1878 1.65866 -4.09492 0.576606 2.80764 0.526796 -0.708388 58.4281 13.3505 18.6771 4.52876 12.4828 4.46024 5.74291 93.898 1.52792 31.1243 0.433817 1.13697 0.545681 10.2176 -9.40233 -64.3151 -0.00161165 -0.00472972 0.0245922 0.0514748 -0.436292 0.203541 -0.030609 -0.0144765 -0.010867 0.00213287 -0.00416945 -0.218883 -0.0432944 -0.0836519 0.059835 -0.0460327 -0.950688 0.348969 -0.358536 0.0906527 -0.269588 1.82913 -0.0462277 0.641474 -0.928647 0.392579 31.9491 2.03099 10.5648 1.55305 6.4287 -0.413515 -0.127564 -0.143815 -0.0444637 0.0181963 -0.0442257 -0.0523456 -7.26572 -0.939004 -2.65482 -0.306636 1.29358 -0.301761 -1.04634 27.3541 -6.61208 9.92985 -1.95718 -1.68905 -2.08993 3.8617 48.915 -0.742044 16.8846 -0.588914 -16.4841 -0.454471 6.02651 -4.90402 -32.3516 -0.00208048 -0.00586541 0.0250402 0.0490383 -0.42233 0.197377 -0.0342834 -0.014095 -0.0120782 0.00205802 -0.00496795 -0.240341 -0.0421293 -0.0905282 0.0581794 -0.0502848 -0.946221 0.33938 -0.355956 0.0880957 -0.266666 1.76096 -0.0450705 0.617876 -0.903595 0.378197 31.0048 1.97549 10.2524 1.51063 6.23875 -0.441888 -0.124201 -0.153149 -0.0432907 0.0175534 -0.0430589 -0.0553632 -7.6624 -0.913733 -2.78102 -0.298386 1.25778 -0.293641 -1.08423 27.0197 -6.43038 9.79712 -1.90329 -1.64136 -2.03246 3.80298 47.2572 -0.723642 16.316 -0.573512 -16.0394 -0.442731 5.82603 -5.11894 -33.5901 -0.220536 0.0423738 -1.12961 -0.827157 -0.725987 1.37576 -3.87187 0.053608 -1.38566 0.0517579 -0.928532 1.86238 0.0739498 0.416031 0.154186 0.127836 43.193 0.862055 13.9239 0.664968 7.29383 -29.5266 -2.12342 -10.3289 -1.366 -6.45156 53.3029 -0.156895 17.6215 -0.139324 10.7047 -51.0199 0.430547 -17.8584 0.166319 0.390509 0.142767 -6.51727 60.8202 1.60868 15.8458 0.529644 3.36688 0.52496 2.29857 -1238.29 -19.0163 -404.435 -6.65173 -14.653 -6.20358 -129.459 -790.81 -39.2762 -272.495 -12.7324 -26.0241 -12.9903 -96.6568 -597.702 -1672.62 -0.213608 0.043572 -1.10107 -0.802807 -0.710282 1.33968 -3.75858 0.0521751 -1.34531 0.0503869 -0.901676 1.86276 0.0719608 0.421732 0.150071 0.134582 42.062 0.838937 13.5598 0.647134 7.10431 -28.6919 -2.06569 -10.0374 -1.32877 -6.26977 52.0039 -0.15179 17.1925 -0.134932 10.4438 -49.5637 0.419055 -17.3499 0.161872 0.380205 0.138957 -6.33241 60.274 1.56541 15.7843 0.515401 3.277 0.510841 2.35927 -1205.49 -18.5056 -393.728 -6.47305 -14.2595 -6.037 -126.036 -768.762 -38.2087 -264.904 -12.3864 -25.3151 -12.6372 -93.9684 -580.859 -1623.36 -0.285989 0.0632111 -1.51095 -1.20344 -0.214176 1.5194 -5.01695 -0.0801128 -1.70843 -0.00506508 -1.08425 2.7978 -0.0685298 1.22934 -0.00174051 0.851208 57.7923 -0.629682 18.1875 0.0914882 9.51704 -42.9447 -1.11214 -14.4268 -1.19624 -8.79962 15.8694 -2.85643 5.51303 -1.31081 4.09579 -66.0909 -0.756532 -22.3692 -0.220264 -0.127806 -0.264722 -7.66899 91.5775 -1.47595 36.9718 -0.473689 0.000760168 -0.516142 16.7217 -1657.02 8.62971 -532.733 2.52634 -4.3525 2.95392 -164.644 -1150.06 -21.8309 -385.642 -7.31897 -23.7319 -6.89346 -129.946 -774.157 -2135.68 -0.276096 0.0667818 -1.47466 -1.16647 -0.217309 1.48093 -4.86216 -0.0778968 -1.65583 -0.00485654 -1.05105 2.83648 -0.0666386 1.23425 -0.00155096 0.851131 56.3152 -0.61207 17.7244 0.0894284 9.27746 -41.7031 -1.0816 -14.0098 -1.16334 -8.5455 15.767 -2.7771 5.47292 -1.2739 4.05054 -64.1344 -0.735635 -21.7076 -0.214161 -0.123716 -0.257415 -7.44261 91.5772 -1.43522 36.7982 -0.460605 0.00382525 -0.501913 16.5454 -1613.81 8.38537 -518.866 2.45431 -4.24256 2.8704 -160.374 -1117.5 -21.2322 -374.727 -7.11829 -23.0802 -6.70423 -126.269 -751.723 -2068.96 -0.255926 0.0501967 -1.3238 -1.00586 -0.502815 1.44138 -4.49214 0.0286477 -1.59277 -0.00133568 -1.02213 2.21204 0.0500458 0.538234 -0.0771952 0.353144 50.6228 1.05257 15.9135 0.985448 8.2694 -35.9021 -1.07667 -12.262 -0.649329 -7.46216 36.9703 1.87598 12.3406 1.13897 7.62305 -59.1886 0.204712 -20.5871 0.105627 -0.0863619 0.0913791 -7.43753 72.3012 1.0918 19.7972 0.37483 -1.64264 0.404628 3.63873 -1451.34 -23.0945 -466.269 -7.55294 -21.1121 -7.25491 -143.743 -961.533 -20.8749 -326.016 -7.5607 -13.5767 -6.95666 -112.234 -693.372 -1936.11 -0.247648 0.0521468 -1.29084 -0.975868 -0.494788 1.40402 -4.3586 0.0278995 -1.54566 -0.00125483 -0.992039 2.22383 0.0487108 0.547597 -0.075014 0.357979 49.3067 1.02438 15.5009 0.959005 8.05678 -34.8804 -1.04724 -11.9135 -0.631431 -7.25013 36.1737 1.82634 12.0747 1.10897 7.45766 -57.4809 0.199412 -19.9945 0.102848 -0.083629 0.088986 -7.22435 71.8966 1.06267 19.7797 0.364827 -1.59619 0.393814 3.71363 -1413.08 -22.4752 -453.99 -7.35049 -20.545 -7.06047 -139.968 -934.605 -20.3047 -316.89 -7.35434 -13.2034 -6.76663 -109.095 -673.671 -1878.1 -0.00316895 -0.00883272 0.0127175 0.0324127 -0.183405 0.0781894 -0.0580679 0.0333458 -0.0218279 0.0652649 -0.0109485 -0.397254 0.0784345 -0.140787 0.276465 -0.0698248 -0.497266 -0.413437 -0.165028 -0.477221 -0.150415 1.14792 1.13364 0.377633 0.740104 0.222896 13.4059 -0.122784 4.30041 -0.0542611 2.42693 -0.775861 0.292407 -0.280604 0.0926972 0.572537 0.0995842 -0.107621 -13.0699 1.69847 -4.54016 0.538259 5.98586 0.584701 -1.63424 14.3609 7.93053 4.78161 2.86103 9.14241 2.71803 1.60523 30.6632 20.2977 10.1394 6.66168 13.2802 6.88165 3.3321 -9.15198 -59.0642 -0.00361533 -0.00990592 0.0135303 0.0304527 -0.176214 0.0753975 -0.0611716 0.032431 -0.0228001 0.0634785 -0.0115984 -0.414934 0.0763004 -0.146467 0.268937 -0.0736439 -0.505907 -0.402369 -0.167967 -0.464392 -0.150892 1.09749 1.10282 0.360945 0.719927 0.212967 12.9612 -0.119933 4.15672 -0.0531352 2.34483 -0.79594 0.284385 -0.286741 0.0901519 0.556866 0.0968525 -0.109311 -13.3321 1.65226 -4.6229 0.52361 5.82287 0.568795 -1.65875 14.3944 7.71822 4.79365 2.78438 8.89664 2.64523 1.60943 29.4872 19.7458 9.74934 6.48057 12.9182 6.69456 3.2032 -9.26518 -59.6603 -0.0238426 -0.0394162 -0.0500641 0.452606 -0.0629334 -0.408519 -0.433467 0.0535622 -0.139933 0.0695182 -0.0806574 -1.79607 0.127562 -0.548292 0.254794 -0.312693 1.84526 -0.828117 0.723358 -0.721322 0.326 16.1065 -0.0149294 5.44754 -0.0354497 3.2873 4.36344 -6.68277 1.56803 -4.28588 1.13184 -5.77724 0.466004 -1.88763 0.162719 0.60347 0.152243 -0.602581 -59.3349 2.75841 -18.696 0.955429 5.49638 0.885385 -5.48981 -52.2421 15.7204 -19.5128 5.3525 13.7042 5.09778 -7.85769 430.933 0.469966 145.159 -0.151375 0.252722 0.055497 49.3741 -68.0642 -349.054 -0.0264322 -0.0463274 -0.0416712 0.433765 -0.0477299 -0.40154 -0.450155 0.0520428 -0.145647 0.0675266 -0.0842263 -1.92032 0.124054 -0.591159 0.247674 -0.33894 1.66079 -0.806503 0.6587 -0.702407 0.289486 15.5526 -0.0151285 5.26068 -0.035215 3.17458 3.75035 -6.50456 1.36047 -4.17182 1.00187 -5.87056 0.452779 -1.92002 0.158107 0.58617 0.147916 -0.614259 -61.4744 2.68254 -19.4404 0.929163 5.34277 0.861025 -5.75926 -48.2569 15.3102 -18.123 5.21283 13.3449 4.96486 -7.35476 417.158 0.446449 140.524 -0.150796 0.232908 0.0503553 47.8014 -68.4156 -352.949 0.00708203 0.0119018 0.0160454 -0.13232 -0.00763616 0.125448 0.128733 -0.0328686 0.044188 0.0148597 0.0229665 0.541772 -0.0754965 0.186661 0.164318 0.101759 -0.593098 0.392263 -0.145895 0.00225223 -0.0183004 -4.70857 0.0368287 -1.6498 -0.596043 -1.02403 0.634026 7.02967 0.141334 3.61185 0.112114 1.71567 -0.287452 0.583682 -0.0976219 0.132798 -0.0982712 0.201962 17.8923 -1.6343 6.09863 -0.531093 3.56865 -0.534615 2.12369 16.8083 -7.46229 4.62241 -2.24733 -0.0172415 -2.41674 0.927132 -125.977 0.442393 -43.4578 0.529017 -10.9036 0.0941292 -15.4786 20.2125 104.301 0.00784662 0.0139381 0.0135306 -0.12679 -0.0114194 0.123258 0.13365 -0.0319578 0.0458006 0.0144888 0.0240453 0.578209 -0.0734354 0.198667 0.159928 0.109265 -0.537277 0.381878 -0.128623 0.0023785 -0.00962197 -4.54625 0.0360091 -1.59349 -0.579676 -0.989293 0.763124 6.84002 0.186299 3.51458 0.138428 1.74304 -0.279486 0.59256 -0.0949166 0.129479 -0.0955487 0.204768 18.5152 -1.58968 6.30317 -0.51659 3.47332 -0.520019 2.18977 15.5932 -7.26474 4.24263 -2.18802 -0.0203537 -2.3528 0.816283 -121.943 0.433591 -42.0729 0.515722 -10.6043 0.0926536 -14.9897 20.3139 105.422 0.109678 0.138921 0.684493 -0.948083 -0.989501 0.325242 1.95923 -0.067759 0.650622 -0.11144 0.388215 6.21308 -0.0985704 2.18179 -0.38624 1.3104 -26.0117 -0.751909 -9.19758 -0.512935 -5.2669 -33.733 0.437169 -10.8557 -0.304452 -6.60575 73.0988 0.284527 23.7834 -0.947942 13.8765 25.9649 -0.574585 8.64197 -0.191742 -0.946212 -0.185943 2.87682 204.049 -2.11556 70.4503 -0.712701 -8.28409 -0.695052 25.1345 744.184 15.8905 258.566 5.64882 10.9665 5.60421 93.3778 -902.485 6.26489 -294.116 1.41003 -7.29207 2.19854 -93.546 305.049 1414.79 0.113788 0.15262 0.650544 -0.907998 -0.992228 0.325382 1.96837 -0.0657741 0.653796 -0.108185 0.39029 6.42318 -0.0957868 2.249 -0.375302 1.35088 -25.0124 -0.72972 -8.84971 -0.497648 -5.06358 -32.5618 0.426643 -10.4757 -0.294613 -6.375 72.2008 0.283165 23.5002 -0.917667 13.7178 25.8082 -0.557709 8.59061 -0.186103 -0.918499 -0.180465 2.86016 206.721 -2.05579 71.2791 -0.692569 -8.04939 -0.675416 25.3687 718.392 15.4252 249.674 5.48395 10.6428 5.44086 90.2125 -873.437 6.11871 -284.611 1.37952 -7.06608 2.14692 -90.4974 301.588 1405.68 -0.100894 -0.130165 -0.591649 0.92583 0.456258 -0.15134 -1.80436 0.0480277 -0.517975 0.027057 -0.27427 -5.83058 0.0641896 -1.62914 -0.00266694 -0.79798 22.4655 0.49711 8.05264 0.352732 4.55175 32.9402 -1.55267 10.4766 -0.522163 6.39727 -33.9931 -2.81064 -11.034 -1.07649 -6.06599 -23.9213 0.402818 -7.24806 0.136878 0.207244 0.130136 -1.94032 -191.582 1.37172 -57.0792 0.475081 -0.138903 0.454788 -14.4543 -642.558 -10.8129 -225.34 -4.39519 -7.7455 -3.89853 -82.4939 881.265 -26.2227 284.986 -8.03625 -7.51396 -8.75897 89.107 -281.09 -1312.29 -0.105132 -0.14383 -0.560454 0.886571 0.472978 -0.156053 -1.81673 0.0465799 -0.524421 0.0260918 -0.279237 -6.04518 0.0623394 -1.70937 -0.00305799 -0.851169 21.567 0.481854 7.73733 0.341808 4.36876 31.7945 -1.51189 10.1082 -0.509577 6.17297 -34.1381 -2.74072 -11.0906 -1.05184 -6.11554 -23.8114 0.390616 -7.23164 0.132733 0.199589 0.126177 -1.94809 -194.465 1.33215 -58.2279 0.461401 -0.145179 0.441675 -14.9637 -619.608 -10.4857 -217.378 -4.26448 -7.5095 -3.78159 -79.6335 852.864 -25.5353 275.753 -7.82605 -7.33827 -8.52944 86.1867 -278.204 -1305.5 -0.0935608 -0.121081 -0.536451 0.885111 0.170991 -0.018137 -1.67416 0.0757892 -0.53675 0.0511965 -0.309042 -5.42896 0.100999 -1.83757 0.0861756 -1.11948 20.3621 0.948333 6.89028 0.677507 3.68381 31.4912 -1.64946 10.4481 -0.62502 6.27092 -13.0548 -2.12089 -3.70963 -0.352158 -1.7533 -22.1993 0.648162 -7.21989 0.206309 0.421567 0.210801 -2.29416 -178.441 2.17075 -60.1148 0.712777 1.79197 0.73724 -20.5126 -582.323 -19.3122 -196.413 -6.7664 -13.8574 -6.59938 -67.2043 842.497 -28.0176 280.17 -9.07007 -9.43055 -9.26313 93.012 -260.881 -1219.51 -0.0977046 -0.134272 -0.507389 0.847551 0.194221 -0.0260905 -1.68749 0.0735952 -0.541827 0.0495868 -0.312546 -5.63879 0.0981557 -1.90693 0.0833964 -1.16082 19.5327 0.920924 6.61055 0.657838 3.52684 30.3954 -1.60601 10.084 -0.60958 6.05218 -13.7224 -2.0694 -3.94984 -0.346939 -1.91075 -22.1135 0.629366 -7.19667 0.200301 0.40819 0.204673 -2.28981 -181.341 2.10962 -61.0681 0.692689 1.73378 0.716506 -20.8201 -561.238 -18.7561 -189.313 -6.57192 -13.4568 -6.40972 -64.7845 815.336 -27.2806 271.131 -8.83154 -9.20174 -9.01961 90.007 -258.344 -1214.03 0.00054517 0.000942309 0.000947967 -0.00954175 0.000270944 0.0093649 0.00991446 -0.0433127 0.0124538 -0.0637957 0.0106286 0.0428653 -0.0867313 0.0312672 -0.225769 0.0364202 -0.0346577 0.404879 -0.0798175 0.591996 -0.0752292 -0.339435 0.839758 -0.265032 0.452357 -0.185823 -0.014077 -6.17886 -0.148389 -1.96908 -0.21689 0.132153 -0.380522 0.124495 -0.121789 -0.560461 -0.131415 0.0932824 1.41535 -1.87945 0.839975 -0.59857 -4.89214 -0.650595 0.521922 0.978415 -7.73513 1.63121 -2.70117 -11.3113 -2.35829 1.41832 -9.08061 14.9816 -5.74168 4.86176 8.05991 4.84357 -3.73073 1.55703 8.12296 0.000605071 0.00110092 0.000759894 -0.00913141 -4.79143e-05 0.00920552 0.010302 -0.0421374 0.0123356 -0.0620643 0.0104733 0.0456945 -0.0843797 0.0317521 -0.219646 0.0362345 -0.0306154 0.393925 -0.0766146 0.575967 -0.0725516 -0.327526 0.817014 -0.256944 0.440115 -0.180242 -0.00227544 -6.01134 -0.140558 -1.91567 -0.208721 0.134338 -0.370195 0.123049 -0.118484 -0.545251 -0.127849 0.0914008 1.46348 -1.82849 0.846083 -0.58234 -4.75946 -0.632955 0.51743 0.892601 -7.52587 1.56713 -2.62809 -11.0051 -2.2945 1.37319 -8.78612 14.5758 -5.5699 4.73009 7.84178 4.71239 -3.62421 1.56551 8.21103 0.0064959 0.0182006 -0.0287034 -0.0533902 0.353379 -0.15335 0.118894 -0.0399448 0.0330177 -0.0502803 0.0126349 0.817589 -0.113654 0.227128 -0.175294 0.0979014 1.11936 0.893732 0.335559 0.820049 0.261262 -1.88747 -0.0832291 -0.62781 -0.0300747 -0.391804 -25.8274 0.278653 -8.62376 0.0896783 -5.20766 1.588 -0.349735 0.471745 -0.121574 -0.439803 -0.112707 0.118623 26.8888 -2.46033 7.98347 -0.852031 -3.78749 -0.786854 1.99568 -32.2991 -17.1461 -10.0677 -5.92254 -15.7222 -5.752 -2.91643 -50.3878 -1.57212 -16.7845 -0.471903 -0.640213 -0.580245 -5.56843 18.7285 121.198 0.00738019 0.0203221 -0.0302313 -0.0497885 0.339379 -0.147854 0.12499 -0.03884 0.0352381 -0.0488825 0.0141782 0.852099 -0.110557 0.23989 -0.170473 0.106626 1.13308 0.869783 0.34123 0.798033 0.263252 -1.79783 -0.0807758 -0.59794 -0.0290218 -0.37344 -24.9653 0.272052 -8.33597 0.0879345 -5.03399 1.62685 -0.340062 0.486336 -0.118213 -0.427575 -0.109587 0.124586 27.3882 -2.39329 8.17707 -0.828818 -3.68332 -0.76541 2.07865 -32.2658 -16.6866 -10.077 -5.7638 -15.3001 -5.59784 -2.93243 -48.335 -1.52598 -16.1 -0.45796 -0.618615 -0.563328 -5.34064 18.9406 122.289 0.0167604 0.0290547 0.0256885 -0.287023 0.0306146 0.280794 0.30465 -0.0292802 0.0970904 -0.0230749 0.0535085 1.32056 -0.0694661 0.429584 -0.0424844 0.248423 -0.934177 0.432805 -0.232782 0.225075 -0.019327 -10.2102 0.0363766 -3.42342 -0.506881 -2.10267 -2.0694 7.19054 -0.44442 4.44931 -0.145009 4.0601 -0.254012 1.31553 -0.0891248 -0.197545 -0.0900292 0.41414 43.5914 -1.50099 14.308 -0.493179 -0.902082 -0.486505 4.62535 26.3227 -8.21858 7.28686 -2.40918 -4.26119 -2.47759 1.43542 -273.142 0.182884 -91.4736 0.237285 -9.61362 0.000512353 -30.8097 47.8324 249.793 0.0185671 0.0338427 0.0200761 -0.27465 0.0203536 0.276043 0.316261 -0.0284393 0.101101 -0.0223743 0.0560793 1.4056 -0.0675477 0.458276 -0.0411828 0.265951 -0.814913 0.421655 -0.194993 0.219419 0.000536872 -9.85144 0.0358126 -3.30323 -0.492637 -2.02917 -1.66757 6.9977 -0.317042 4.33019 -0.0717019 4.12467 -0.246712 1.33825 -0.0865683 -0.191531 -0.0874491 0.422486 45.0285 -1.45953 14.7943 -0.479553 -0.874379 -0.473065 4.79223 23.814 -8.00691 6.4878 -2.34765 -4.15417 -2.41411 1.19391 -264.274 0.185461 -88.5051 0.233316 -9.34403 0.00304021 -29.8109 48.0705 252.355 -0.369261 0.34607 -1.19045 -1.61203 -1.20337 1.19044 -6.47175 -0.327745 -2.25701 -0.346331 -1.42878 15.1111 0.187024 4.80614 0.104323 2.90833 45.5847 -3.17259 15.0008 -2.4211 8.08752 -57.5023 -3.58222 -20.3099 -3.70293 -12.8927 88.5495 0.528281 29.0271 0.301078 17.6372 -85.2293 -2.94786 -29.3142 -1.05641 -3.15088 -1.04907 -10.347 492.428 4.10205 159.219 1.35879 2.46595 1.35262 49.7491 -1307.49 57.9396 -432.885 17.9949 44.2099 18.2026 -142.271 -1539.71 -66.6103 -534.027 -22.4913 -69.3001 -23.5925 -192.031 -998.18 -1863.88 -0.355141 0.346834 -1.16713 -1.55999 -1.18792 1.16338 -6.26022 -0.318776 -2.18376 -0.336808 -1.38274 14.9214 0.18202 4.74927 0.101769 2.87365 44.5202 -3.08556 14.6516 -2.35468 7.90353 -55.7947 -3.48438 -19.7096 -3.60166 -12.5133 86.7787 0.517651 28.4503 0.295581 17.2854 -82.602 -2.86722 -28.4136 -1.02752 -3.06429 -1.02038 -10.031 483.846 3.9923 156.494 1.32244 2.40504 1.31643 48.9324 -1275.32 56.3493 -422.248 17.5004 42.9964 17.7027 -138.784 -1495.32 -64.7915 -518.665 -21.8773 -67.4055 -22.9485 -186.529 -968.338 -1796.39 0.358498 -0.33504 1.15188 1.55417 1.23261 -1.17997 6.28353 0.291472 2.08274 0.316597 1.2706 -14.6273 -0.220887 -5.15093 -0.151344 -3.29428 -44.1061 2.33749 -14.1144 2.08738 -7.47751 55.4394 2.65091 19.3857 3.11975 12.3837 -90.6766 -3.00105 -30.0066 -1.90677 -18.5002 82.7524 2.62714 27.5076 0.912067 2.88646 0.928381 9.0894 -476.639 -4.83436 -164.92 -1.67709 -3.47836 -1.62324 -59.0696 1265.06 -42.0685 411.198 -12.8835 -37.8994 -12.7948 130.299 1484.48 49.8836 511.38 17.541 58.7714 18.1829 181.76 969.181 1813.29 0.344882 -0.335581 1.12915 1.50412 1.21548 -1.15292 6.07896 0.283491 2.01483 0.307888 1.22923 -14.4394 -0.214963 -5.08094 -0.147502 -3.24686 -43.0729 2.27315 -13.7862 2.03005 -7.30824 53.7954 2.57834 18.813 3.03432 12.0196 -88.8159 -2.92322 -29.3924 -1.85762 -18.1186 80.2085 2.55522 26.6614 0.887106 2.8071 0.90298 8.80931 -468.24 -4.70468 -161.959 -1.63209 -3.38971 -1.57969 -57.973 1233.88 -40.9093 401.093 -12.5279 -36.8577 -12.4417 127.117 1441.72 48.5187 496.677 17.0614 57.163 17.6857 176.551 940.269 1748.04 -0.365824 0.342476 -1.17799 -1.59331 -1.21318 1.18702 -6.41159 -0.349004 -2.15803 -0.258029 -1.40785 14.9539 0.174754 4.87316 0.340736 2.8301 45.1075 -3.11717 15.2125 -2.14278 8.16776 -56.8345 -2.68712 -19.9054 -2.93132 -12.6991 89.2642 3.24363 29.6432 1.96061 18.2069 -84.4374 -3.13406 -28.3563 -1.11431 -2.37389 -1.08875 -9.58405 487.301 3.83564 160.097 1.27554 7.58723 1.29602 51.7069 -1293.8 56.9087 -435.399 18.4082 38.9128 18.4168 -148.127 -1521.83 -50.5942 -524.816 -18.043 -55.4832 -18.5177 -186.771 -988.907 -1847.88 -0.351851 0.343205 -1.1549 -1.54188 -1.19723 1.15998 -6.20216 -0.339461 -2.08762 -0.250901 -1.36248 14.7656 0.170083 4.81351 0.331772 2.79697 44.0538 -3.03166 14.8567 -2.08391 7.98114 -55.147 -2.61354 -19.3168 -2.85097 -12.3253 87.4659 3.15936 29.0469 1.91011 17.838 -81.8356 -3.04838 -27.4831 -1.08386 -2.30837 -1.059 -9.28918 478.796 3.73309 157.328 1.24144 7.38746 1.26136 50.8303 -1261.96 55.3466 -424.679 17.9026 37.843 17.9111 -144.477 -1477.96 -49.2096 -509.714 -17.5496 -53.9633 -18.0113 -181.415 -959.352 -1781.05 -0.0140454 -0.00780282 -0.108557 0.126579 -0.0945084 0.0889178 -0.249344 0.0551014 -0.0625314 0.12403 -0.0350336 -0.353305 0.0980938 -0.110087 0.392943 -0.117811 4.1372 -0.169703 1.55111 -0.342892 0.93192 4.51085 -1.46166 1.19474 -0.884555 0.573581 6.88609 2.19222 2.24548 1.13425 1.33926 -3.29774 0.481587 -0.919445 0.160591 1.08577 0.175683 -0.191415 -11.6487 2.12465 -3.71836 0.684655 8.51069 0.746315 -1.13818 -118.478 3.00021 -42.8495 1.08808 6.36678 0.92334 -16.4898 120.746 -25.897 34.7631 -8.54683 -15.5487 -8.97214 7.92389 -38.7043 -145.557 -0.0142225 -0.00896667 -0.104402 0.122016 -0.0896207 0.085803 -0.247488 0.0535965 -0.0624752 0.12065 -0.035076 -0.373535 0.0954266 -0.117053 0.382257 -0.120603 4.00191 -0.165247 1.50131 -0.333709 0.901894 4.36837 -1.42215 1.1556 -0.860708 0.553963 6.61419 2.13231 2.15618 1.10315 1.28585 -3.25144 0.468433 -0.908926 0.156204 1.05619 0.170887 -0.191054 -11.9789 2.06688 -3.83321 0.666037 8.27924 0.726027 -1.17942 -114.825 2.92163 -41.5399 1.05952 6.19632 0.89922 -15.9929 117.112 -25.197 33.7002 -8.31581 -15.1295 -8.72962 7.66871 -38.0339 -143.914 0.0309647 0.0178742 0.238734 -0.277886 0.196337 -0.18352 0.549931 -0.064447 0.167814 -0.105091 0.0451918 0.809383 -0.144812 0.176069 -0.344426 -0.0410776 -9.09728 0.380836 -2.95872 0.46471 -1.70767 -9.90191 0.0865836 -3.28603 -0.0303889 -1.91591 -14.2962 3.35746 -4.97016 2.03008 -3.26886 7.27416 -0.560529 2.29093 -0.204267 -0.91429 -0.18212 0.673906 26.6863 -3.13557 6.86873 -1.10412 -7.45284 -0.993045 0.908143 260.511 -6.7439 85.5804 -2.3098 -8.47202 -2.09616 27.7575 -265.045 1.09284 -88.1541 0.637931 -1.08801 0.655568 -29.2392 85.3798 323.46 0.0314051 0.0205452 0.229482 -0.267755 0.185679 -0.176929 0.546271 -0.0626736 0.167025 -0.102201 0.0462427 0.855828 -0.140867 0.194124 -0.335007 -0.0262345 -8.79757 0.370842 -2.86072 0.452366 -1.65044 -9.58713 0.0844759 -3.18146 -0.0292783 -1.85464 -13.7131 3.26761 -4.77019 1.9759 -3.14101 7.17584 -0.545102 2.26188 -0.198652 -0.889138 -0.177105 0.666718 27.445 -3.05016 7.17727 -1.07405 -7.24902 -0.965988 1.04891 252.435 -6.5674 82.9207 -2.24934 -8.24721 -2.04143 26.8906 -257.032 1.06749 -85.488 0.622035 -1.0534 0.63924 -28.354 83.9343 319.975 -0.161596 -0.0693485 -1.29315 -1.26557 1.01954 1.5325 -2.82375 -0.179767 -0.945897 -0.178405 -0.534747 -2.90584 -0.235306 -0.960287 -0.345218 -0.56055 49.5009 -2.22527 15.4441 -1.8615 10.122 -45.1353 0.0502328 -15.2981 -1.57034 -9.09673 -74.4666 -8.20549 -25.0725 -5.98596 -14.8783 -37.1502 -1.60921 -12.4363 -0.563863 -1.6145 -0.552502 -4.17141 -93.3781 -5.10846 -30.9604 -1.68923 -7.5192 -1.63642 -10.1919 -1419.66 39.6067 -453.865 12.18 33.3403 11.9853 -138.597 -1208.49 -1.17159 -407.654 1.29094 -30.5321 0.022788 -139.23 -434.874 -1542.88 -0.153528 -0.0583722 -1.26613 -1.22377 0.976525 1.49563 -2.71481 -0.174818 -0.909425 -0.173447 -0.513695 -2.62995 -0.228871 -0.868452 -0.335618 -0.505775 48.3127 -2.16402 15.0769 -1.81033 9.87925 -43.7782 0.0495596 -14.8388 -1.52695 -8.82326 -71.8844 -7.97982 -24.2049 -5.82135 -14.3619 -35.8585 -1.56492 -12.004 -0.548351 -1.56967 -0.5373 -4.02643 -86.5751 -4.96876 -28.6951 -1.64302 -7.31012 -1.59165 -9.4389 -1384.11 38.5153 -442.547 11.8437 32.4229 11.6545 -135.171 -1173.35 -1.12755 -395.807 1.25997 -29.6899 0.0263176 -135.19 -420.585 -1485.84 0.202783 0.0770354 1.30421 0.351867 -0.338783 -1.06056 3.57063 0.100723 1.20836 -0.0358634 0.779685 3.37874 0.0973106 1.29386 -0.14879 0.934764 -49.815 2.19163 -16.8769 1.06094 -9.26178 12.5949 -1.83721 3.82752 -0.86802 2.24729 24.9534 2.95362 8.4958 1.52608 5.35051 47.0964 0.922657 15.8737 0.326231 -0.255661 0.295033 5.4083 110.265 2.11986 40.4053 0.733627 -3.17844 0.699863 15.9122 1427.62 -38.9517 481.903 -12.8579 -18.0326 -13.149 164.138 337.637 -32.231 106.009 -10.517 -14.8051 -10.9231 30.928 552.008 1940.96 0.198757 0.0785708 1.26567 0.345317 -0.335731 -1.02996 3.48678 0.0980243 1.17993 -0.0348426 0.761168 3.36569 0.0946967 1.28501 -0.14466 0.925197 -48.404 2.13261 -16.399 1.03248 -8.99821 12.3069 -1.78714 3.74161 -0.844166 2.19712 24.5018 2.87489 8.34051 1.48567 5.2506 45.9336 0.897923 15.4814 0.317481 -0.248303 0.287129 5.27445 108.978 2.06292 39.8783 0.713915 -3.09019 0.681063 15.6709 1387.77 -37.9033 468.453 -12.5119 -17.5494 -12.795 159.558 329.439 -31.3526 103.454 -10.2304 -14.398 -10.6255 30.1964 538.045 1894.43 0.176598 0.0702388 1.11038 0.240407 0.0881584 -1.06089 3.11145 -0.00201341 0.92289 0.0430454 0.547614 3.09054 -0.0310256 0.663964 0.222894 0.266122 -42.4019 0.82072 -14.5769 0.35831 -8.0066 8.61814 -0.0598072 2.94445 0.0302006 1.56034 -6.33161 2.35823 -2.05537 1.53046 -1.52939 41.0482 0.0150122 12.692 0.00387104 0.430163 -0.017477 3.58162 100.965 -0.662281 25.7351 -0.238546 4.87271 -0.258481 3.2304 1215.08 -13.1907 414.201 -3.92282 -4.9396 -4.53381 143.667 231.145 -0.671057 78.3878 -0.156387 1.01681 -0.182393 27.0308 481.166 1703.54 0.173517 0.072539 1.07658 0.237356 0.0786583 -1.02998 3.04211 -0.0019231 0.902888 0.0419356 0.535805 3.09788 -0.0301578 0.676381 0.216967 0.277202 -41.1819 0.798914 -14.1581 0.348934 -7.77504 8.44645 -0.0578683 2.88532 0.0297646 1.5305 -5.89933 2.29585 -1.91271 1.49009 -1.43563 40.0674 0.0149195 12.3921 0.00387261 0.419004 -0.0168976 3.49931 100.203 -0.643747 25.6968 -0.231884 4.74311 -0.251283 3.36318 1180.8 -12.8416 402.523 -3.81935 -4.81212 -4.4137 139.621 225.985 -0.647191 76.6326 -0.150293 0.996083 -0.175534 26.4218 469.283 1664.41 -0.18802 -0.074046 -1.19044 -0.280904 0.0766728 1.05654 -3.31223 -0.0292091 -1.09864 0.0293187 -0.66265 -3.25571 -0.0157298 -1.2186 0.121651 -0.697056 45.4617 -1.24205 15.0363 -0.517471 8.14314 -10.0647 0.145717 -3.04413 0.441 -1.50408 -5.75423 -2.41382 -2.2663 -1.24873 -1.45399 -43.6949 -0.291499 -14.5315 -0.107689 0.202427 -0.0591362 -4.83343 -106.336 -0.351511 -38.353 -0.147418 2.59186 -0.0333503 -14.8016 -1302.79 21.0622 -432.777 7.38488 7.84334 7.38947 -142.816 -269.896 2.13891 -84.4838 0.153151 7.31843 0.767373 -24.5079 -512.18 -1810.61 -0.184635 -0.0762579 -1.15446 -0.276767 0.0817312 1.02574 -3.2375 -0.0284534 -1.0739 0.0284672 -0.647734 -3.2589 -0.0153307 -1.21609 0.11824 -0.696522 44.1586 -1.20883 14.605 -0.503783 7.90783 -9.85402 0.141449 -2.98238 0.428665 -1.47581 -5.8599 -2.34994 -2.29215 -1.216 -1.46708 -42.6429 -0.283914 -14.1819 -0.104878 0.196441 -0.0576398 -4.71725 -105.436 -0.342573 -37.975 -0.14362 2.51916 -0.0326398 -14.6216 -1266.12 20.4998 -420.593 7.1876 7.63718 7.19198 -138.793 -263.691 2.07524 -82.5647 0.147138 7.11324 0.744654 -23.9678 -499.461 -1768.6 -8 0.0956826 0.13497 0.537539 -1.06306 -0.978113 0.545066 1.66147 -0.0262051 0.447112 -0.00365541 0.235029 5.94227 -0.090095 1.64399 -0.020866 0.863322 -21.7045 -0.417464 -7.26077 -0.757911 -4.23493 -39.9689 0.987256 -13.4248 0.516258 -8.10446 71.5988 -1.86846 24.0012 -2.45982 13.7257 21.4524 -0.214024 6.25371 -0.0728054 -0.0145955 -0.0816243 1.4787 193.235 -1.89869 57.2117 -0.748181 -0.398052 -0.720591 14.2131 659.681 9.41592 221.138 3.39625 16.6601 3.42324 74.9571 -1128.99 13.6222 -378.664 5.84043 5.58087 4.22877 -127.701 245.685 1215.66 0.097899 0.143469 0.510977 -1.02266 -0.971581 0.53638 1.657 -0.0254127 0.4487 -0.00345628 0.236991 6.04041 -0.0874208 1.68629 -0.0200784 0.892325 -20.8643 -0.404811 -6.9792 -0.735405 -4.06877 -38.6516 0.962405 -12.9826 0.504094 -7.83749 70.3571 -1.81591 23.5843 -2.38983 13.4952 21.2129 -0.207528 6.19978 -0.0705998 -0.0133555 -0.0791647 1.47821 193.523 -1.84226 57.5128 -0.726099 -0.382526 -0.6993 14.4517 636.513 9.1328 213.365 3.29422 16.1677 3.32086 72.3212 -1093.69 13.2929 -366.826 5.69443 5.46735 4.12788 -123.711 241.908 1201.14 0.0861401 0.12434 0.429615 -1.01985 -0.205427 0.255043 1.49827 -0.0154902 0.509681 -0.0409871 0.314566 5.48717 -0.0492445 1.97558 -0.122391 1.28094 -17.3208 -0.302834 -6.31305 -0.0839646 -3.8006 -38.3385 -1.95455 -12.6198 -1.51433 -7.51205 15.3468 -1.34846 4.38447 -0.877333 1.68995 19.3556 -0.123209 6.55569 -0.0425493 -0.336195 -0.0409109 2.25416 178.572 -1.02266 62.7196 -0.368046 -2.58642 -0.341207 23.0252 526.177 6.89766 186.915 2.90759 2.72023 2.49125 70.1524 -1082.88 -41.6189 -358.348 -13.925 -32.5205 -14.657 -117.59 221.732 1106.84 0.0887092 0.133353 0.405857 -0.980476 -0.220814 0.254561 1.49909 -0.0149956 0.509774 -0.039745 0.314461 5.60269 -0.0477069 2.01019 -0.118768 1.29924 -16.5987 -0.29336 -6.05651 -0.0802318 -3.6457 -37.0632 -1.8973 -12.1989 -1.46982 -7.26089 15.6875 -1.31041 4.51914 -0.851458 1.79788 19.181 -0.119236 6.49549 -0.0411844 -0.32597 -0.0395837 2.23277 179.37 -0.990606 62.9006 -0.356545 -2.50977 -0.330477 23.0292 506.649 6.68442 180.068 2.81907 2.61613 2.41474 67.6408 -1048.8 -40.4065 -347.054 -13.5194 -31.5705 -14.2309 -113.875 218.678 1095.7 -0.082677 -0.11955 -0.40532 0.992089 0.05092 -0.169372 -1.43837 0.0331996 -0.450647 0.008328 -0.253145 -5.2777 0.0627067 -1.73427 -0.0726518 -0.984174 16.3374 0.642826 5.99621 0.433261 3.6144 37.2945 -0.234538 12.3763 -0.0429272 7.68423 -4.08768 1.31321 -0.106345 1.07265 1.16147 -18.5833 0.275381 -5.96274 0.0897024 0.0568659 0.0886131 -1.85356 -171.774 1.31373 -56.7623 0.467574 -1.60865 0.417605 -18.6954 -496.264 -13.7566 -177.134 -4.9759 -9.7529 -4.74894 -66.4168 1053.39 0.230197 350.476 -0.884143 3.06188 0.217547 116.363 -212.892 -1063.47 -0.0852205 -0.12839 -0.38253 0.953754 0.0700974 -0.171117 -1.43982 0.0322126 -0.452034 0.00799925 -0.25454 -5.39246 0.0607976 -1.77341 -0.0708295 -1.00942 15.6486 0.623894 5.75049 0.41982 3.4659 36.0533 -0.230663 11.9639 -0.0439496 7.42928 -4.72352 1.27615 -0.354024 1.04136 0.977812 -18.4212 0.267177 -5.91606 0.0870267 0.054453 0.08596 -1.84232 -172.62 1.27365 -57.0621 0.453327 -1.56817 0.404774 -18.8043 -477.69 -13.3526 -170.6 -4.82987 -9.45333 -4.60963 -64.0231 1020.22 0.173514 339.434 -0.876261 2.93464 0.194544 112.692 -210.008 -1053.05 -0.0371282 -0.0615741 -0.0809869 0.700276 -0.0742136 -0.619886 -0.652351 -0.0329024 -0.200655 0.00817306 -0.111682 -2.74994 -0.199814 -0.817329 0.00853886 -0.449484 3.19893 0.365766 0.910969 -0.0908597 0.40599 26.3199 -1.19837 9.00082 -1.07297 5.40973 5.11697 1.4003 0.992825 0.482521 0.414949 -8.45526 -0.286219 -2.68145 -0.0991833 0.0634073 -0.0874009 -0.803264 -89.8349 -4.31826 -27.8297 -1.50842 0.159845 -1.43391 -7.86225 -96.5011 -7.56056 -29.1171 -2.70816 1.66075 -3.38772 -7.78338 743.364 -19.3046 252.349 -5.8866 -17.4913 -6.27892 87.1756 -97.0185 -511.425 -0.0397465 -0.0690294 -0.0700745 0.672709 -0.0566247 -0.60747 -0.665474 -0.0320307 -0.205574 0.00787242 -0.114938 -2.87061 -0.194362 -0.860465 0.00814691 -0.47665 2.93404 0.354809 0.82643 -0.0893475 0.358735 25.4343 -1.16695 8.69913 -1.04472 5.22824 4.40928 1.36091 0.776289 0.46803 0.289413 -8.48786 -0.27863 -2.69679 -0.0965477 0.0610157 -0.0850999 -0.811345 -91.5763 -4.20041 -28.4722 -1.46726 0.152078 -1.39481 -8.11788 -90.2437 -7.33435 -27.1047 -2.62717 1.63518 -3.28807 -7.15851 719.776 -18.804 244.356 -5.73506 -17.035 -6.11655 84.4238 -96.6133 -511.661 0.00998004 0.0171894 0.0245539 -0.176139 -0.0635909 0.176382 0.175181 -0.02438 0.0982984 -0.0414452 0.0663642 0.765576 0.0568333 0.365045 -0.00832935 0.240563 -0.973882 0.704815 -0.506942 1.25679 -0.332635 -6.61969 1.84741 -2.24871 1.397 -1.24298 4.70393 2.43047 0.784132 2.42526 0.442606 2.26984 -0.207839 1.10052 -0.0593263 -0.353454 -0.0685598 0.599608 24.9879 1.22812 10.6991 0.461473 -0.172594 0.448907 5.15801 29.4208 -14.266 13.5395 -5.05392 -25.4562 -4.87633 6.98117 -186.959 33.9934 -63.1824 9.51536 25.6428 10.8591 -21.6595 26.0408 139.251 0.0106445 0.0190768 0.0216361 -0.169153 -0.0658216 0.17272 0.178375 -0.0236881 0.0982701 -0.0402705 0.066157 0.795152 0.0552793 0.371876 -0.00805735 0.244097 -0.901393 0.685351 -0.477545 1.222 -0.314086 -6.39599 1.7964 -2.17292 1.35847 -1.20042 4.71851 2.36277 0.810989 2.35788 0.459666 2.27579 -0.20194 1.09308 -0.0576378 -0.343435 -0.0666122 0.59075 25.3868 1.19454 10.7668 0.448836 -0.166926 0.436617 5.13668 27.6801 -13.872 12.8521 -4.91436 -24.7515 -4.74165 6.68123 -181.007 33.055 -61.1738 9.25322 24.9357 10.5595 -20.9727 25.9082 139.109 0.000923733 0.00227442 -0.00071289 -0.0327725 0.132654 -0.0586462 0.0165017 0.0295141 0.00822871 0.0366454 0.0111394 0.102081 0.100223 0.0425483 0.149321 0.0591319 0.0326815 -0.411294 -0.0423104 -0.298036 -0.0820668 -1.23212 0.391656 -0.411225 0.613214 -0.288402 -9.64641 0.0530876 -3.21271 -0.00806266 -2.14931 0.215016 0.253081 0.0952353 0.0855509 0.314268 0.087207 0.0489904 3.34001 2.15726 1.29751 0.728466 3.21392 0.73594 0.564378 -1.03308 8.3475 0.734453 2.68026 6.04786 2.71245 0.909638 -34.803 7.22799 -11.6235 2.0998 11.4295 2.38574 -3.88999 2.4736 15.4486 0.00105133 0.00259599 -0.00105622 -0.0315212 0.128302 -0.0568059 0.0173559 0.0286928 0.00844057 0.0356263 0.0110961 0.107518 0.0974327 0.0441289 0.145163 0.0591491 0.039143 -0.399791 -0.0386484 -0.28968 -0.0782696 -1.1914 0.380816 -0.397629 0.596181 -0.279074 -9.35364 0.0516206 -3.11518 -0.00779444 -2.08458 0.220286 0.246038 0.0963622 0.0831702 0.305528 0.0847804 0.0489036 3.42511 2.0972 1.32086 0.708186 3.12442 0.71545 0.568571 -1.15393 8.11403 0.663587 2.60527 5.8783 2.63658 0.867151 -33.7125 7.02798 -11.2592 2.04176 11.1121 2.31973 -3.76805 2.50118 15.6263 -0.23669 -0.0182147 -1.3823 -0.766916 -0.0401437 1.34582 -4.05 -0.0678076 -1.32545 -0.00181465 -0.825845 -0.73687 -0.0583918 0.0783377 0.0641728 0.221857 56.1622 0.385579 17.2786 0.981873 9.27028 -28.8725 3.48878 -9.98545 1.30121 -5.87983 3.05737 0.872586 1.3315 1.13888 1.27383 -52.0385 -0.606628 -17.178 -0.224055 -0.0557604 -0.178515 -5.61379 -23.2778 -1.26099 -0.793685 -0.388182 1.37506 -0.296738 4.45619 -1710.53 -10.2788 -542.77 -3.29196 -23.251 -2.49635 -163.637 -815.915 62.1483 -279.08 20.437 21.5231 21.9207 -97.8414 -594.531 -1925.87 -0.228372 -0.0133988 -1.34781 -0.741752 -0.0463121 1.31057 -3.92233 -0.0658948 -1.28354 -0.0017299 -0.799818 -0.623624 -0.0567065 0.107116 0.0624551 0.234315 54.6783 0.375179 16.8244 0.954967 9.02859 -27.9961 3.39241 -9.68316 1.2657 -5.70146 3.23742 0.848402 1.38305 1.1076 1.29182 -50.4609 -0.589523 -16.6565 -0.217744 -0.0539126 -0.173472 -5.4429 -20.6341 -1.2246 -0.105287 -0.376929 1.33826 -0.288042 4.55494 -1664.49 -9.99928 -528.195 -3.2027 -22.6122 -2.42914 -159.264 -791.818 60.4327 -270.848 19.8729 20.9376 21.3152 -94.962 -576.867 -1865.34 0.222441 0.0194012 1.28561 0.686103 0.215715 -1.32145 3.80721 0.129497 1.42355 0.0420347 0.94991 0.797163 0.137742 0.582199 0.0818457 0.47691 -52.2284 0.870004 -16.0945 -0.285795 -8.60227 25.8334 -3.70159 8.90037 -1.29536 5.52436 -15.8142 0.377158 -5.1931 -0.0747978 -2.9569 48.9232 1.13387 17.6716 0.406724 0.398097 0.40548 6.80677 25.3232 2.96886 15.2567 1.09871 1.76749 1.11208 9.60916 1590.66 -15.381 505.265 -5.62928 8.88805 -6.23146 152.485 730.062 -66.5385 249.074 -21.0257 -21.7284 -22.5039 86.8593 558.964 1818.56 0.214858 0.0153982 1.25302 0.663934 0.215555 -1.28643 3.6892 0.125868 1.37988 0.0408349 0.921011 0.700438 0.133854 0.541078 0.0795049 0.448624 -50.8379 0.845453 -15.6679 -0.27821 -8.37589 25.0557 -3.59911 8.63301 -1.25986 5.35873 -15.5863 0.366515 -5.11953 -0.0731011 -2.91743 47.4573 1.10209 17.1446 0.395331 0.386758 0.394119 6.60541 23.014 2.88508 14.2958 1.06772 1.71694 1.08073 9.1619 1547.64 -14.9462 491.625 -5.47021 8.64798 -6.05571 148.385 708.623 -64.6969 241.766 -20.444 -21.1343 -21.881 84.3157 542.505 1762.36 -0.210224 -0.0191201 -1.2082 -0.627335 -0.34151 1.30598 -3.59861 -0.049822 -1.3492 -0.039408 -0.87605 -0.790348 -0.078753 -0.454567 -0.124367 -0.358731 49.0806 0.308859 14.812 0.728226 7.9346 -23.6223 1.15892 -8.42015 -0.151653 -5.30211 24.9581 -0.170448 7.80886 -0.136802 4.84984 -46.2449 -0.449644 -16.7353 -0.172205 -0.373516 -0.152473 -6.50873 -25.1601 -1.69956 -12.5049 -0.64756 -2.68244 -0.638622 -7.06529 -1494.77 -8.41192 -468.46 -2.27545 -17.683 -1.73846 -136.802 -667.589 18.8918 -233.067 7.35133 -5.31421 7.00647 -84.7324 -528.376 -1721.86 -0.203174 -0.0156092 -1.17731 -0.60723 -0.337022 1.27113 -3.48808 -0.0484174 -1.30815 -0.0382852 -0.849547 -0.704232 -0.0765172 -0.420486 -0.120848 -0.335837 47.7687 0.300489 14.4181 0.708247 7.72496 -22.9142 1.12724 -8.16885 -0.14688 -5.14429 24.4454 -0.165588 7.65236 -0.132651 4.75157 -44.8679 -0.436974 -16.2393 -0.167359 -0.362896 -0.148176 -6.31729 -23.0796 -1.65131 -11.6956 -0.629203 -2.60655 -0.62052 -6.71406 -1454.23 -8.18227 -455.784 -2.21376 -17.1966 -1.69164 -133.119 -648.042 18.3772 -226.256 7.15039 -5.15576 6.81519 -82.2651 -512.892 -1669.13 0.0385058 0.032409 0.29649 -0.537003 0.188374 -0.11034 0.664951 0.0398835 0.188614 -0.0080541 0.0571898 1.42538 0.241494 0.310326 -0.0202051 -0.00757729 -12.01 -0.414019 -3.81617 0.241703 -2.27076 -20.2186 1.25394 -6.71919 0.39428 -3.86942 -13.6276 -0.784927 -4.91849 -0.0735611 -3.37403 8.57004 0.346065 2.58052 0.120888 -0.0623719 0.0989089 0.67491 46.3361 5.20594 11.9104 1.81312 -0.422559 1.69944 1.59612 365.419 8.92712 118.406 3.22955 -4.19878 3.48315 37.423 -571.379 21.1083 -190.286 6.24449 5.32926 6.88166 -63.2228 98.0605 414.848 0.038551 0.0343147 0.28557 -0.519564 0.178366 -0.105769 0.655997 0.0387851 0.186574 -0.00780719 0.0575461 1.44609 0.234795 0.321866 -0.0195944 0.00479552 -11.6212 -0.40224 -3.69162 0.235274 -2.19642 -19.6083 1.21959 -6.51627 0.383795 -3.75212 -13.0745 -0.762934 -4.72346 -0.0711931 -3.24502 8.41323 0.336533 2.53615 0.117556 -0.0604414 0.096192 0.665424 46.3446 5.06153 12.0127 1.76283 -0.40976 1.65231 1.69707 354.134 8.67343 114.735 3.1378 -4.08802 3.38442 36.2543 -554.568 20.5311 -184.686 6.07419 5.19027 6.69362 -61.3613 96.0302 407.718 0.0875151 0.0600066 0.749072 0.563892 -0.821779 -0.768009 1.49162 -0.11966 0.406834 0.0512734 0.230841 2.52817 0.114766 0.698112 0.303636 0.410992 -30.4599 -2.72518 -10.9353 0.113823 -6.90939 21.2141 7.2216 6.87424 5.63126 3.77674 59.678 -3.78158 18.7135 0.827241 11.0982 19.1408 -1.0163 5.62113 -0.289436 0.454227 -0.347199 1.36955 81.0168 2.48575 23.9128 0.910008 6.55427 0.760969 5.90857 927.976 56.6508 326.213 20.9678 -0.508781 18.8591 120.23 599.351 138.755 196.288 47.6223 108.338 46.0067 63.0033 218.536 872.385 0.0830943 0.0533627 0.732868 0.543811 -0.79045 -0.749228 1.43305 -0.116347 0.389789 0.0498039 0.22095 2.35071 0.1115 0.642915 0.295084 0.378015 -29.7055 -2.64958 -10.6623 0.110094 -6.73614 20.5403 7.01909 6.65507 5.47329 3.65482 57.7073 -3.67628 18.0892 0.803608 10.7269 18.4614 -0.988171 5.41551 -0.281434 0.441221 -0.337589 1.31483 76.4559 2.41502 22.4771 0.884134 6.36967 0.739261 5.48644 904.025 55.079 317.765 20.386 -0.483347 18.3359 117.098 581.088 134.865 190.296 46.2872 105.299 44.7166 61.0724 211.194 840.196 -0.0141754 -0.0111293 -0.109379 0.197888 -0.0831949 0.0558462 -0.244687 0.0513572 -0.0801597 0.0657641 -0.0589245 -0.489576 0.126577 -0.151701 0.218347 -0.161008 4.43124 -0.0254302 1.54111 -0.228093 0.934925 7.45116 -0.303434 2.41787 -0.254491 1.17299 6.02695 0.985451 2.05582 0.0127991 1.20191 -3.15314 0.438646 -1.0416 0.143685 0.56123 0.142692 -0.34216 -15.9161 2.72034 -5.06193 0.906812 4.69411 0.882657 -1.54053 -134.833 0.323338 -46.3909 -0.0626195 4.36904 0.0347299 -16.3018 210.575 -4.78823 69.0277 -0.723856 -4.02183 -1.43086 22.2297 -36.0765 -150.04 -0.0141679 -0.0117927 -0.10541 0.191515 -0.0792268 0.053771 -0.241188 0.0499199 -0.0790403 0.0639221 -0.0579573 -0.496876 0.123033 -0.15447 0.212241 -0.160732 4.289 -0.024801 1.49185 -0.221839 0.905033 7.22726 -0.295184 2.34505 -0.247571 1.13702 5.79887 0.95793 1.97843 0.0123325 1.15628 -3.0937 0.42637 -1.02212 0.139663 0.54551 0.138697 -0.335853 -15.9231 2.64419 -5.07136 0.881423 4.56284 0.857943 -1.54798 -130.693 0.315947 -44.9696 -0.0602934 4.24938 0.0343093 -15.8038 204.398 -4.6587 67.0011 -0.705008 -3.913 -1.39231 21.5757 -35.3145 -147.395 0.371957 -0.265696 1.48717 1.75158 0.745654 -1.47494 6.35593 0.101596 2.14989 0.197508 1.31021 -11.5625 0.14988 -4.24755 0.125328 -2.76852 -60.4921 2.27418 -19.1688 2.63132 -10.6506 65.9267 7.67655 21.3793 4.69757 13.2798 -54.6576 0.716449 -19.392 0.255674 -12.9475 81.6302 0.910666 27.5441 0.250875 1.7559 0.319877 9.37009 -374.576 3.14822 -133.413 1.0636 2.59876 1.06879 -50.2972 1843.1 -43.5211 596.18 -15.0683 -49.8354 -13.3674 186.43 1862.88 152.914 610.408 55.9256 95.3878 52.9265 196.482 932.4 2083.97 0.356901 -0.270036 1.45678 1.69243 0.744738 -1.44004 6.13853 0.0987037 2.07646 0.191906 1.2655 -11.4929 0.145545 -4.21355 0.121635 -2.74217 -59.0299 2.20978 -18.7099 2.55662 -10.3996 63.8939 7.45986 20.7181 4.5644 12.8702 -53.8569 0.696048 -19.0931 0.247221 -12.7324 79.0095 0.884761 26.6604 0.24371 1.70613 0.31078 9.06968 -369.569 3.05709 -131.509 1.03277 2.52204 1.03784 -49.5027 1796.26 -42.2876 581.09 -14.641 -48.4188 -12.988 181.752 1807.27 148.6 592.16 54.3495 92.6869 51.4339 190.591 903.446 2007.27 -0.297186 0.201615 -1.14992 -1.29668 -1.08768 1.33332 -5.08132 0.0092906 -1.84093 -0.0529839 -1.20876 8.75975 -0.0566753 2.7535 0.0949558 1.56655 46.7597 -0.283402 15.2154 -1.08175 8.29783 -48.8141 -6.32544 -16.0637 -3.77799 -10.0324 79.4312 0.093548 27.0386 0.748326 16.8807 -65.2733 0.0477484 -23.0721 0.0473431 -0.504545 0.00975741 -8.56495 283.629 -1.16139 91.0297 -0.458526 2.11735 -0.392549 28.0269 -1424.56 3.71 -468.875 1.00491 19.1932 0.337848 -152.368 -1379.42 -125.313 -456.399 -45.252 -76.2788 -42.7985 -150.092 -745.642 -1703.03 -0.285859 0.203617 -1.12504 -1.25384 -1.07024 1.30018 -4.91355 0.00906968 -1.78084 -0.0514456 -1.16975 8.67951 -0.0549943 2.73152 0.0924352 1.55586 45.6016 -0.27487 14.8402 -1.05073 8.09626 -47.3267 -6.14734 -15.5735 -3.67122 -9.7271 77.6854 0.0912104 26.4415 0.728312 16.5046 -63.2295 0.0467442 -22.3536 0.0461314 -0.489954 0.00959897 -8.30072 279.248 -1.12684 89.6701 -0.444982 2.06105 -0.380859 27.64 -1387.79 3.59378 -456.795 0.972343 18.6406 0.324133 -148.457 -1338.57 -121.787 -442.876 -43.9793 -74.125 -41.5942 -145.639 -722.932 -1643.47 -0.29687 0.201474 -1.14878 -1.29513 -1.08855 1.3329 -5.07613 0.0339405 -1.90748 -0.0468276 -1.21313 8.75226 0.0705673 2.77372 0.124923 1.6388 46.7123 -0.760813 14.1868 -1.15333 7.87094 -48.7566 -5.25326 -15.9598 -2.86709 -10.0895 79.4905 -0.221062 27.0015 0.546602 16.9451 -65.2076 0.25906 -23.6353 0.140365 -0.451729 0.0816655 -9.19898 283.372 1.57651 91.4325 0.45864 2.76209 0.519979 28.2954 -1423.1 13.4034 -447.828 5.0025 20.649 3.53385 -131.838 -1377.8 -105.099 -454.262 -38.3451 -59.1049 -36.7484 -148.175 -744.897 -1701.28 -0.285605 0.203349 -1.12381 -1.25244 -1.07086 1.2997 -4.90896 0.0330314 -1.84569 -0.0454621 -1.17409 8.66939 0.0686976 2.75022 0.121564 1.62553 45.5529 -0.738975 13.8394 -1.12032 7.68076 -47.2729 -5.10509 -15.4732 -2.78576 -9.78308 77.7349 -0.214629 26.4027 0.532199 16.5656 -63.1695 0.252157 -22.9025 0.136556 -0.43862 0.0794995 -8.9175 278.937 1.53466 90.0413 0.44659 2.68775 0.506204 27.8942 -1386.32 13.017 -436.318 4.85851 20.0561 3.43107 -128.494 -1337.04 -102.136 -440.812 -37.2653 -57.4306 -35.713 -143.781 -722.24 -1641.98 -0.287971 0.0183353 -1.88913 -2.47038 0.712113 2.48757 -4.90326 -0.208853 -1.77032 -0.198083 -1.05083 0.998842 -0.497012 0.371636 -0.380311 0.180483 76.8837 -1.66322 24.1175 -2.1566 14.5325 -92.959 1.13869 -33.0306 0.849028 -20.1234 -51.248 -0.497926 -17.323 -0.280571 -10.1257 -62.8979 -1.82077 -22.1817 -0.637312 -1.74625 -0.646161 -8.23615 34.496 -10.6866 12.3404 -3.76296 -8.17326 -3.69948 4.69282 -2342.95 30.4007 -752.886 12.4401 39.2265 9.98652 -233.751 -2626.53 9.8576 -915.001 2.93346 6.34364 1.97378 -332.053 -718.004 -2181.45 -0.27228 0.0370503 -1.85457 -2.38463 0.659722 2.4284 -4.70085 -0.202931 -1.6989 -0.192406 -1.00817 1.38469 -0.482897 0.499466 -0.369381 0.258669 75.1075 -1.61525 23.5687 -2.09431 14.2025 -90.0488 1.11114 -32.0032 0.828852 -19.498 -48.6344 -0.483353 -16.444 -0.270581 -9.60436 -60.5809 -1.76916 -21.3741 -0.619262 -1.69624 -0.627851 -7.94253 42.4358 -10.3831 14.9698 -3.6561 -7.93835 -3.59443 5.55738 -2285.08 29.5207 -734.403 12.0817 38.0889 9.69715 -228.086 -2547.28 9.66203 -887.48 2.87813 6.23277 1.94547 -322.12 -693.155 -2090.21 0.0183538 0.00118965 0.124668 -0.0418618 0.149586 -0.150977 0.314169 0.0483299 0.048623 0.115665 -0.0346581 0.0482899 -0.0422976 -0.0585897 0.108757 -0.20062 -5.06399 0.220285 -2.3352 -0.10481 -1.59885 -1.5802 -1.92861 -0.548663 -1.23416 -0.504808 -10.8996 -0.912469 -4.06072 0.151371 -2.96004 4.03726 0.416221 0.868184 0.127958 0.994517 0.14231 -0.0304254 1.52735 -0.909846 -1.09761 -0.3416 2.34057 -0.354803 -1.44055 154.222 -4.25067 64.7136 -1.30611 2.42683 -1.25177 30.3851 -44.6947 -36.547 -15.328 -10.4863 -23.4254 -12.1263 -5.35912 46.1279 148.797 0.0177358 0.000890048 0.121442 -0.0409276 0.145865 -0.146908 0.304497 0.0469805 0.0469614 0.112437 -0.0338764 0.0412103 -0.0411214 -0.0588705 0.105719 -0.196177 -4.92785 0.214119 -2.27178 -0.101917 -1.5553 -1.54052 -1.87488 -0.53483 -1.19979 -0.491617 -10.612 -0.887028 -3.95294 0.147119 -2.88079 3.91686 0.404601 0.841351 0.124386 0.96676 0.138336 -0.0304623 1.3614 -0.884544 -1.1082 -0.332099 2.27519 -0.344932 -1.41417 150.024 -4.13167 62.9434 -1.26952 2.35975 -1.2167 29.5495 -43.531 -35.5287 -14.9282 -10.1942 -22.7729 -11.7885 -5.21895 44.7745 144.226 0.0254655 0.00178446 0.172588 -0.0575644 0.204961 -0.20719 0.436225 0.0743533 0.192069 0.0956558 0.076592 0.0747927 0.1579 0.116824 0.265168 -0.0444399 -7.00871 0.189546 -2.01084 0.26888 -1.23433 -2.1714 -0.714288 -0.989144 -0.690289 -0.650751 -14.9288 0.853945 -4.99884 0.957746 -3.12348 5.60714 0.640044 2.27354 0.224026 0.824226 0.235589 1.03939 2.3925 3.39811 2.77537 1.18822 5.7064 1.23622 2.28972 213.429 -3.5419 64.7706 -1.20516 -5.04413 -1.25644 17.4194 -61.4022 -13.7341 -25.491 -3.76367 -13.2362 -4.13574 -11.9108 64.0725 207.323 0.0246821 0.00155119 0.167947 -0.0561195 0.199555 -0.201508 0.423432 0.0722786 0.186502 0.0929863 0.0743283 0.068758 0.153493 0.112246 0.257769 -0.0439947 -6.81674 0.184244 -1.95594 0.26136 -1.20062 -2.11387 -0.694405 -0.962568 -0.671069 -0.633213 -14.5237 0.830121 -4.8632 0.931012 -3.03864 5.44537 0.622184 2.20833 0.217775 0.801224 0.229015 1.00979 2.2408 3.30328 2.66958 1.15506 5.54717 1.20172 2.21636 207.547 -3.44281 62.9881 -1.17143 -4.90302 -1.22129 16.9417 -59.7466 -13.3518 -24.7991 -3.65894 -12.8677 -4.02064 -11.5849 62.2394 201.251 -0.248118 0.0319538 -1.326 -0.94173 -0.421089 1.43833 -4.24341 -0.169758 -1.29004 -0.101365 -0.792064 1.43785 0.0505381 0.799134 0.03308 0.523897 53.8901 -3.14467 18.404 -1.81953 10.7131 -35.4501 0.787522 -12.0217 0.331794 -7.46926 30.8387 0.250026 10.2574 0.295664 6.5032 -54.5144 -1.48167 -17.1491 -0.493608 -0.910928 -0.498385 -4.98727 47.0833 1.09732 22.5883 0.472704 0.724382 0.435023 12.2488 -1641.49 61.4824 -557.901 20.5533 33.7496 20.4758 -192.488 -1001.75 10.416 -338.149 7.74811 2.56886 4.61483 -115.593 -622.766 -1854.49 -0.238908 0.0368099 -1.29443 -0.91043 -0.419068 1.40127 -4.10543 -0.164994 -1.24747 -0.0984919 -0.76598 1.52141 0.049204 0.818155 0.0322537 0.534162 52.4971 -3.05649 17.9278 -1.76814 10.4368 -34.3664 0.766816 -11.6546 0.323588 -7.24176 30.3325 0.243257 10.0897 0.288064 6.39322 -52.8257 -1.4401 -16.6143 -0.479759 -0.885131 -0.484398 -4.82907 48.4312 1.06834 22.8472 0.460088 0.706251 0.423448 12.2047 -1597.94 59.7579 -543.092 19.9766 32.7953 19.9015 -187.375 -972.026 10.1492 -328.12 7.53992 2.51696 4.49411 -112.168 -603.954 -1793.68 -0.248162 0.0319901 -1.32634 -0.942014 -0.420651 1.43845 -4.24425 -0.18705 -1.47044 -0.178368 -0.886208 1.43894 -0.121481 0.172666 -0.193875 0.146967 53.9037 -2.71614 18.3908 -1.96732 10.9014 -35.4611 -2.51533 -11.9037 -2.10457 -7.0074 30.8055 0.521265 9.76246 0.0243645 6.30896 -54.5255 -1.62989 -18.6968 -0.571541 -1.57096 -0.579601 -6.55801 47.1134 -2.60411 9.11045 -0.977256 -4.15914 -0.9451 -1.32962 -1641.9 52.7827 -557.677 17.5575 36.749 18.012 -192.339 -1002.07 -51.8353 -335.962 -13.7323 -43.3513 -16.8048 -113.416 -622.894 -1854.84 -0.238969 0.0368018 -1.29473 -0.910743 -0.418569 1.40136 -4.1064 -0.181804 -1.42289 -0.173348 -0.857528 1.52154 -0.118017 0.208849 -0.188372 0.167557 52.5095 -2.63991 17.9146 -1.91181 10.6197 -34.3779 -2.44392 -11.5402 -2.04483 -6.79292 30.2976 0.506929 9.60759 0.0243269 6.20386 -52.8378 -1.58418 -18.1192 -0.555518 -1.52675 -0.56335 -6.35614 48.4403 -2.52986 9.73854 -0.949434 -4.04108 -0.918185 -0.997213 -1598.32 51.3009 -542.869 17.0644 35.7111 17.5064 -187.228 -972.346 -50.3659 -325.998 -13.3415 -42.1225 -16.3281 -110.053 -604.09 -1794.08 -0.247477 0.0317664 -1.32205 -0.938075 -0.426815 1.43706 -4.23237 -0.168501 -1.339 -0.112861 -0.843667 1.43011 -0.0190819 0.510029 0.0876051 0.290324 53.73 -3.13471 19.0058 -2.02204 11.1575 -35.312 -1.09252 -12.0847 -0.668653 -7.31285 31.2566 -0.57644 10.7053 -0.35795 6.80849 -54.3722 -1.47083 -17.5529 -0.495606 -1.00936 -0.502137 -5.48821 46.8372 -0.400783 16.3409 -0.159209 1.89757 -0.15455 5.79691 -1636.61 61.287 -569.57 20.9391 37.8699 20.8047 -205.127 -997.85 -25.0005 -338.901 -5.79225 -16.2725 -8.06956 -117.322 -621.14 -1849.93 -0.238273 0.036658 -1.29062 -0.90685 -0.424686 1.40005 -4.0946 -0.163773 -1.29503 -0.109668 -0.816123 1.51455 -0.0184738 0.537332 0.0852584 0.307235 52.342 -3.0468 18.5129 -1.96499 10.8689 -34.2317 -1.06078 -11.7157 -0.64895 -7.0896 30.7406 -0.560156 10.5257 -0.347316 6.69037 -52.6866 -1.42956 -17.0065 -0.4817 -0.980814 -0.488045 -5.31593 48.2059 -0.38797 16.7787 -0.154196 1.84673 -0.149678 5.93437 -1593.21 59.568 -554.44 20.3516 36.8006 20.2212 -199.662 -968.22 -24.2793 -328.847 -5.62273 -15.7988 -7.83645 -113.848 -602.366 -1789.19 0.186538 0.379993 1.99477 1.88167 -0.972525 -2.57608 3.18287 0.465285 1.05499 0.106563 0.619949 16.2595 0.367735 5.6327 0.0993747 3.67548 -81.0694 2.68519 -27.1684 0.0728 -16.9468 70.8572 -22.246 25.7323 -11.0525 14.7105 70.5409 -0.11604 27.8325 -0.332084 18.7298 40.8581 4.00801 13.6013 1.46218 0.944887 1.35596 4.53771 523.79 8.01905 179.301 2.82567 2.27382 2.64874 62.8915 2469.36 -50.9682 828.766 -19.5506 3.31497 -19.3789 281.049 2002.52 -410.427 708.072 -150.49 -200.943 -140.209 263.485 466.577 2661.34 0.177917 0.360813 1.94723 1.82167 -0.930882 -2.50879 3.0648 0.452264 1.01573 0.103523 0.596699 15.6213 0.357366 5.41392 0.0964591 3.53583 -78.9725 2.60959 -26.4659 0.0698134 -16.5077 68.7392 -21.6274 24.9672 -10.7458 14.2715 68.0449 -0.113109 26.8795 -0.323787 18.1008 39.4674 3.89585 13.1377 1.42127 0.917949 1.31801 4.38263 505.208 7.79296 172.973 2.74601 2.2073 2.57403 60.693 2403.82 -49.5322 806.773 -19.0001 3.24192 -18.8336 273.592 1944 -399.015 687.429 -146.304 -195.368 -136.31 255.837 451.411 2573.55 0.236253 -0.723285 0.285427 4.72144 5.4523 -3.76755 3.97708 0.083486 1.5596 0.144305 1.06618 -31.5861 0.0467275 -10.3288 -0.126717 -6.13309 -11.9969 4.56041 -2.85258 3.88922 -1.10611 177.621 13.2344 59.4518 4.62128 37.3683 -398.293 -0.276544 -129.363 -1.56166 -78.1466 50.8205 0.740142 18.9858 0.146616 1.27571 0.247269 7.66863 -1024.43 0.794824 -337.42 0.307767 -2.99528 0.258623 -109.809 369.448 -92.0332 100.291 -33.8504 -78.2168 -29.378 17.208 5018.18 271.598 1679.19 89.9844 105.549 92.4622 564.457 579.009 -512.85 0.212892 -0.745214 0.317185 4.55287 5.37145 -3.68483 3.7224 0.0809465 1.46783 0.139947 1.0072 -31.6111 0.0448707 -10.3433 -0.123889 -6.14426 -12.4686 4.42974 -3.04442 3.77605 -1.24018 171.971 12.856 57.5611 4.48471 36.1856 -389.777 -0.270331 -126.622 -1.52284 -76.4901 48.1709 0.717689 18.0426 0.141926 1.23727 0.239745 7.31481 -1015.35 0.760745 -334.52 0.295014 -2.92692 0.247317 -108.926 375.511 -89.3958 103.003 -32.8812 -75.94 -28.5349 18.5997 4865.12 263.849 1627.97 87.4166 102.46 89.8247 547.243 552.298 -565.102 0.249 -0.302753 0.728637 2.2835 2.90947 -2.12259 4.24244 0.410803 1.46372 0.264638 0.935039 -13.1932 0.206179 -4.40175 0.0149806 -2.63508 -29.7281 3.98666 -9.74167 1.95608 -5.36102 85.9497 -1.49288 28.5539 2.73704 18.0213 -212.306 -0.0608475 -71.6563 -0.783198 -43.2381 54.433 3.54763 18.6133 1.18634 2.31021 1.2127 6.53026 -427.595 4.34868 -142.72 1.45821 0.210377 1.46809 -47.6095 906.685 -79.6243 299.817 -25.6986 -37.9433 -26.6458 97.9001 2428.7 -17.4052 808.648 -6.48887 60.5182 -6.26132 269.158 621.441 982.969 0.236063 -0.309352 0.722506 2.20663 2.85377 -2.07138 4.07275 0.39927 1.40565 0.257137 0.898512 -13.1489 0.20023 -4.38711 0.0143106 -2.6267 -29.187 3.87422 -9.56693 1.89985 -5.27041 83.3041 -1.45453 27.6744 2.65795 17.4685 -207.311 -0.0596862 -69.9674 -0.763046 -42.219 52.4745 3.44803 17.9463 1.15304 2.24476 1.17865 6.29812 -422.634 4.22313 -141.066 1.41605 0.199082 1.42568 -47.0604 887.244 -77.3783 293.423 -24.9728 -36.851 -25.8942 95.8382 2356.27 -16.9819 784.528 -6.32861 58.7785 -6.10761 261.125 600.334 931.771 0.0871614 0.122009 0.453744 -0.966072 -0.137796 0.13521 1.51457 -0.0625423 0.435363 -0.0345875 0.249906 5.37927 -0.0857135 1.51542 -0.0724905 0.835398 -18.3072 -1.03966 -5.9998 -0.732271 -3.38537 -36.3171 2.49501 -12.1963 1.68197 -7.27271 10.4009 -0.627098 2.71057 -0.239087 1.32019 19.5601 -0.526409 5.94042 -0.163643 -0.281192 -0.17349 1.57111 175.007 -1.80815 52.4031 -0.654894 -1.51365 -0.637432 13.4179 556.28 21.8982 183.949 7.91354 15.9392 7.74726 60.4363 -1025.79 42.4954 -344.014 13.143 27.931 13.7584 -116.17 224.039 1105.9 0.0894247 0.130391 0.42997 -0.928804 -0.153891 0.137701 1.51256 -0.0607388 0.43673 -0.0335294 0.251121 5.48281 -0.0831679 1.55786 -0.070271 0.863107 -17.5709 -1.00969 -5.75648 -0.710534 -3.24478 -35.1096 2.428 -11.7911 1.6372 -7.03055 10.8366 -0.609187 2.87759 -0.231092 1.42979 19.3594 -0.511221 5.89053 -0.158911 -0.272548 -0.168475 1.56646 175.582 -1.75438 52.7642 -0.63546 -1.46718 -0.618508 13.6538 536.183 21.2678 177.276 7.6858 15.468 7.52454 58.2267 -993.511 41.3588 -333.193 12.7927 27.1925 13.391 -112.518 220.746 1093.68 0.0987829 0.136168 0.559218 -1.03086 -0.816374 0.422276 1.71427 -0.084146 0.586706 -0.0872723 0.357945 5.99167 -0.144048 2.12888 -0.223169 1.3114 -22.5866 -0.924788 -7.828 -0.377812 -4.41787 -38.7568 -0.536699 -13.0386 -0.207511 -8.21007 59.8165 0.0788796 19.2943 -0.948337 11.5832 22.1297 -0.710321 7.52569 -0.22044 -0.730775 -0.232576 2.59353 194.806 -3.05933 67.8151 -1.00929 -4.75073 -1.01533 24.4779 686.559 19.7529 235.672 7.48518 8.99644 6.92885 83.0812 -1094.74 -14.9489 -367.57 -5.55265 -7.93426 -4.95807 -124.322 253.418 1243.58 0.100834 0.144435 0.532238 -0.991536 -0.814017 0.416909 1.70765 -0.0817385 0.584173 -0.0847425 0.356341 6.08417 -0.139872 2.15623 -0.216742 1.32704 -21.7256 -0.898001 -7.53189 -0.36593 -4.24738 -37.4766 -0.519087 -12.6083 -0.199524 -7.94082 58.8912 0.0771093 19.0045 -0.920528 11.4101 21.8656 -0.68999 7.43434 -0.214119 -0.709573 -0.225909 2.56129 194.959 -2.97059 67.7897 -0.979946 -4.61387 -0.985837 24.4198 662.719 19.1818 227.52 7.26923 8.71822 6.7288 80.2275 -1060.45 -14.4821 -356.063 -5.38114 -7.67149 -4.803 -120.433 249.376 1227.97 0.0933579 0.130144 0.501227 -1.00807 -0.429067 0.278907 1.62138 -0.0715084 0.50951 -0.0426774 0.324632 5.73308 -0.127832 1.85336 -0.0413634 1.16827 -20.2317 -1.09941 -7.15913 -0.627597 -4.23106 -37.8975 0.693053 -12.5272 0.828406 -7.67217 31.6187 -0.945881 9.37977 -0.758022 4.87676 20.9358 -0.602584 6.7305 -0.189261 -0.349464 -0.193445 2.08903 186.467 -2.71209 60.9594 -0.923508 -0.840874 -0.878352 19.6044 614.846 23.195 214.047 8.53177 13.9278 8.03692 76.7567 -1070.44 8.33614 -355.222 3.402 11.6795 2.88133 -117.33 239.776 1181.62 0.0955834 0.138638 0.475809 -0.969338 -0.437611 0.27757 1.61755 -0.0694531 0.509198 -0.041391 0.323998 5.83405 -0.124107 1.88881 -0.0400064 1.18816 -19.4352 -1.06775 -6.88129 -0.608741 -4.06556 -36.6403 0.676378 -12.1109 0.807511 -7.41773 31.4835 -0.919067 9.36775 -0.735515 4.89136 20.7067 -0.585256 6.6619 -0.183809 -0.338893 -0.187868 2.07106 186.879 -2.63302 61.1343 -0.89655 -0.813047 -0.852675 19.6853 592.984 22.5278 206.49 8.28659 13.512 7.80593 74.0769 -1036.81 8.15368 -344.053 3.32382 11.3954 2.81783 -113.634 236.129 1167.83 -0.00363364 -0.0113281 0.0626778 0.123613 -1.09905 0.525473 -0.067092 -0.0183818 -0.0118093 0.00348114 -9.44244e-05 -0.517774 -0.130006 -0.1173 -0.0233516 -0.0270522 -2.5716 0.315429 -0.939471 -0.143365 -0.5364 4.63634 0.957232 1.74952 -0.10675 1.08538 79.9343 0.288365 26.7113 0.602007 16.6442 -0.883176 -0.158007 -0.204676 -0.0551463 0.0291227 -0.0500175 -0.00559816 -17.0375 -2.80103 -4.49361 -0.981046 -0.507065 -0.932295 -0.690231 78.577 -6.28973 27.9488 -2.29493 3.06372 -2.57144 10.3767 130.855 18.6181 47.5124 6.60776 -1.53183 6.27302 18.5052 -10.2108 -71.3267 -0.00463723 -0.013786 0.0635464 0.117736 -1.0637 0.509342 -0.0746914 -0.017883 -0.0146599 0.00336207 -0.0020183 -0.56302 -0.126417 -0.133966 -0.0227468 -0.0383041 -2.55299 0.306403 -0.931148 -0.139675 -0.532305 4.46123 0.929925 1.6854 -0.104279 1.04585 77.534 0.280223 25.9092 0.584903 16.1455 -0.939718 -0.153719 -0.226224 -0.0536478 0.028122 -0.0486637 -0.0146611 -17.8466 -2.72369 -4.7973 -0.953957 -0.493922 -0.906561 -0.814599 77.4636 -6.10967 27.5322 -2.22927 2.98454 -2.49815 10.2106 126.342 18.0873 45.8986 6.41964 -1.49864 6.0942 17.8922 -10.6218 -73.7222 0.000113934 0.00030564 -0.00139309 -0.00321448 0.0253372 -0.0114971 0.00204892 -0.0123839 0.00505486 -0.036503 0.00520444 0.0137571 0.0276531 0.0198323 -0.0918701 0.0138926 0.0570957 0.659418 -0.106262 1.02351 -0.168211 -0.120705 -1.21993 -0.0397672 -0.240775 0.0105214 -1.84306 0.836975 -1.42381 -0.397106 -1.30938 0.0267533 -0.106132 0.0464128 -0.030462 -0.312855 -0.0363899 0.041138 0.450525 0.595123 0.478356 0.221646 -1.9767 0.205702 0.380981 -1.74398 -13.3884 1.96017 -4.73771 -20.7802 -4.45229 2.29668 -3.4081 -23.0075 -1.12846 -7.48256 -4.55047 -7.68918 -0.369086 0.308091 2.0037 0.000132798 0.000352451 -0.00140644 -0.00307636 0.0245369 -0.011147 0.0021807 -0.0120382 0.00497731 -0.0354844 0.00509771 0.014564 0.0268825 0.0196769 -0.0893067 0.0137446 0.0565629 0.64103 -0.102941 0.994969 -0.163302 -0.116425 -1.1859 -0.0383525 -0.234049 0.0104126 -1.78824 0.813632 -1.38296 -0.386024 -1.27217 0.0276264 -0.10317 0.045662 -0.0296116 -0.304125 -0.0353741 0.0401745 0.46358 0.57854 0.473572 0.21547 -1.92155 0.19997 0.37322 -1.71685 -13.0151 1.89826 -4.6056 -20.2008 -4.32814 2.23016 -3.29582 -22.3656 -1.09123 -7.27379 -4.42336 -7.47463 -0.35686 0.313378 2.03529 -0.00217524 -0.00601678 0.0291408 0.0649707 -0.527222 0.2422 -0.039716 -0.0197815 -0.015585 -0.0263126 -0.0124523 -0.274228 -0.073072 -0.0999433 -0.116307 -0.0785035 -1.1967 0.340442 -0.335825 0.23866 -0.158519 2.43731 -0.323335 0.749244 -0.670846 0.505781 38.3429 -0.630311 12.765 -0.44597 8.04273 -0.521024 -0.169817 -0.194226 -0.0573279 -0.225951 -0.0587128 -0.0803502 -9.01566 -1.57424 -3.19106 -0.53256 -2.50507 -0.538611 -1.19997 36.577 -6.85804 10.9522 -2.1875 -4.77321 -2.23649 2.90865 68.7946 -5.7907 21.7657 -1.75792 -12.3912 -1.96231 6.47709 -6.01387 -39.659 -0.00267295 -0.00725073 0.0296504 0.0619307 -0.510145 0.2347 -0.0433942 -0.0192368 -0.0167573 -0.0255898 -0.0130785 -0.296742 -0.0710523 -0.107231 -0.113086 -0.0823813 -1.19017 0.330831 -0.335495 0.231847 -0.159588 2.34619 -0.314624 0.720607 -0.65239 0.486997 37.1871 -0.61278 12.3801 -0.433689 7.80099 -0.547514 -0.165141 -0.202583 -0.055749 -0.219744 -0.0570961 -0.0827679 -9.41323 -1.53073 -3.31886 -0.517845 -2.43571 -0.523724 -1.23908 36.1017 -6.66441 10.8301 -2.12566 -4.63691 -2.17332 2.88984 66.4397 -5.63497 21.0128 -1.71082 -12.0504 -1.90953 6.24748 -6.19774 -40.7688 -0.113884 -0.130336 -0.704596 0.719339 0.346389 0.135315 -1.96791 0.0472508 -0.616502 0.0643464 -0.329942 -5.70766 -0.0120321 -1.65463 0.0927653 -0.769591 28.5182 1.17492 8.86003 1.14334 4.91008 27.0396 -1.72419 8.99571 -0.735212 5.60176 -25.5027 0.384617 -9.05942 1.01604 -5.43573 -25.3682 0.39252 -8.13852 0.119312 0.531801 0.140984 -2.48056 -185.284 -0.297068 -56.471 -0.0763256 1.94742 -0.0287327 -15.2039 -867.471 -25.0905 -276.988 -8.53503 -24.8884 -8.30661 -84.3724 763.722 -29.1247 254.525 -8.18996 -11.0504 -8.74076 84.865 -290.3 -1337.72 -0.114308 -0.13574 -0.676416 0.691358 0.352021 0.126737 -1.94388 0.0458876 -0.609669 0.06248 -0.327017 -5.74296 -0.0118153 -1.67345 0.0900264 -0.78725 27.5497 1.1414 8.55464 1.11044 4.73772 26.1362 -1.67808 8.6949 -0.716354 5.41536 -25.3481 0.373567 -8.99283 0.986679 -5.39642 -24.9252 0.381184 -8.00034 0.115855 0.516355 0.136917 -2.44141 -184.301 -0.291339 -56.2939 -0.0750917 1.88984 -0.02881 -15.2478 -839.761 -24.3755 -268.079 -8.29159 -24.1738 -8.06984 -81.6172 739.608 -28.3497 246.485 -7.97399 -10.7733 -8.50953 82.1824 -284.47 -1314.7 0.132129 0.146494 0.879703 -0.728172 -1.14146 0.0772398 2.27973 -0.0260904 0.847621 -0.0774332 0.553739 6.39712 0.0980277 2.40901 -0.045289 1.52263 -35.6327 -0.596614 -11.656 -0.780574 -6.74636 -27.377 1.81132 -8.83707 1.06708 -5.68802 83.3741 1.15923 27.9364 -1.71982 16.7539 29.3733 -0.209193 10.5669 -0.0574621 -0.64088 -0.0708711 4.03188 207.474 2.15198 75.16 0.80414 -0.92011 0.735881 29.0184 1084.15 13.6617 358.07 4.49373 17.9449 3.768 117.202 -773.305 30.7242 -252.612 9.06143 17.2697 9.79063 -80.7245 336.048 1532.32 0.131829 0.150906 0.847149 -0.700418 -1.124 0.079601 2.24516 -0.0253201 0.833721 -0.0752061 0.544196 6.40155 0.0954053 2.4029 -0.0438834 1.51695 -34.4761 -0.579273 -11.2761 -0.757855 -6.5249 -26.4731 1.76266 -8.54367 1.03887 -5.50102 81.5721 1.1272 27.3321 -1.6709 16.3922 28.8027 -0.202993 10.3556 -0.0557382 -0.622427 -0.0687676 3.94766 205.622 2.09436 74.378 0.782552 -0.891381 0.716182 28.649 1050.61 13.2665 346.971 4.36333 17.4251 3.65813 113.555 -749.092 29.9023 -244.682 8.8204 16.8172 9.52937 -78.1762 328.807 1503.01 0.11145 0.127622 0.686862 -0.711263 -0.275044 -0.164112 1.92598 -0.00525371 0.709528 -0.0301579 0.436433 5.58966 0.122473 1.99331 0.0321701 1.23071 -27.7993 -0.823053 -8.8708 -0.924304 -4.80439 -26.7361 2.83709 -8.80391 1.81869 -5.30423 20.3046 -0.320279 8.10021 -0.915727 5.33418 24.8284 -0.0328172 8.87527 -0.00124716 -0.239182 -0.0172977 3.38248 181.462 2.67272 63.3301 0.969625 0.739897 0.925608 23.1238 845.591 17.9165 274.754 5.91365 20.3997 5.64875 86.4034 -755.15 50.1378 -249.956 15.7166 31.5025 16.8226 -82.1294 284.126 1309.56 0.111898 0.132991 0.659281 -0.683604 -0.282479 -0.15479 1.90275 -0.00506242 0.699974 -0.029246 0.430461 5.62588 0.119175 2.00189 0.0314225 1.23503 -26.8529 -0.799361 -8.56582 -0.897528 -4.63541 -25.8429 2.75991 -8.50906 1.76959 -5.1265 20.2882 -0.311028 8.05811 -0.88918 5.29633 24.3972 -0.0315183 8.71546 -0.001085 -0.231904 -0.0166821 3.31781 180.535 2.6007 62.9447 0.943465 0.722481 0.900659 22.9411 818.535 17.4018 265.922 5.74339 19.8105 5.48617 83.5965 -731.31 48.7762 -242.055 15.2905 30.6546 16.3658 -79.5269 278.441 1287.14 0.00596379 0.0151531 -0.0233307 -0.152791 0.874419 -0.416547 0.10678 0.0210271 0.0176451 -0.00358587 -0.00627297 0.680763 0.147869 0.139987 0.0279457 -0.0134693 0.972702 -0.329342 0.4575 0.149497 0.28925 -5.73744 -0.897884 -2.10414 0.0554349 -1.29016 -63.5839 -0.0540459 -21.3197 -0.134235 -13.0301 1.39233 0.180929 0.311436 0.0628754 -0.0296282 0.0567177 -0.0027761 22.2808 3.18646 5.56174 1.11119 0.607272 1.05684 0.58285 -29.8769 6.64197 -12.6974 2.42546 -3.09368 2.73944 -5.89506 -161.996 -17.6374 -57.6703 -6.33061 0.449944 -5.98166 -21.739 16.0234 101.558 0.00684324 0.0173558 -0.0251568 -0.14623 0.845588 -0.403534 0.112765 0.0204538 0.0201627 -0.00346505 -0.00427463 0.718267 0.143779 0.154954 0.0272103 -0.00172993 0.995849 -0.31994 0.461664 0.14562 0.291466 -5.53407 -0.872266 -2.03096 0.0543674 -1.24541 -61.6487 -0.052445 -20.671 -0.130196 -12.6341 1.43033 0.175995 0.328547 0.0611591 -0.0286235 0.0551749 0.00602689 22.8749 3.09833 5.81267 1.08046 0.591282 1.02761 0.702525 -30.0642 6.45232 -12.6868 2.35625 -3.01333 2.66156 -5.84735 -156.661 -17.1346 -55.7886 -6.15042 0.446416 -5.81117 -21.041 16.235 102.875 0.00797133 0.0146767 0.00835434 -0.124886 0.0136707 0.130452 0.140275 -0.0233426 0.0384308 -0.0565403 0.0197006 0.65447 0.0430573 0.199236 -0.167596 0.128308 -0.31884 0.787739 0.00608395 1.02783 0.176914 -4.69001 0.766744 -1.50912 0.851663 -0.996799 -0.929942 2.59885 0.390475 1.46817 0.717587 1.81904 -0.19917 0.536473 -0.0558209 -0.48319 -0.0701338 0.130596 21.3698 0.930943 6.72133 0.341765 -3.6006 0.289836 1.96446 9.50203 -15.9777 0.896328 -5.76083 -20.847 -5.33345 -1.16228 -132.426 13.8668 -43.1687 4.62241 15.5653 4.58786 -13.7069 20.8774 114.709 0.00858333 0.0163619 0.00614534 -0.119568 0.00974577 0.127927 0.143514 -0.022681 0.0397601 -0.0549467 0.0206058 0.681285 0.0418839 0.208734 -0.162887 0.133795 -0.269835 0.765939 0.0194162 0.999399 0.180184 -4.52462 0.745817 -1.45546 0.82829 -0.962009 -0.774999 2.52644 0.422705 1.42745 0.723595 1.8296 -0.193525 0.542091 -0.0542341 -0.469571 -0.0681464 0.133914 21.7436 0.90557 6.85781 0.33244 -3.49941 0.281955 2.01812 8.42275 -15.5356 0.597245 -5.60139 -20.2702 -5.18587 -1.22298 -128.081 13.4887 -41.7467 4.49637 15.1383 4.46281 -13.2514 20.8205 114.821 -0.00435591 -0.00801439 -0.00468438 0.0684145 -0.00659474 -0.0714863 -0.0766445 -0.0368309 -0.0210987 -0.0433864 -0.00474574 -0.357337 -0.110086 -0.105431 -0.160172 -0.0285796 0.179114 0.417403 0.0210285 0.444418 -0.0911001 2.56932 0.203629 0.812851 -0.188895 0.507316 0.444563 -2.19206 0.0893066 0.332124 -0.174317 -0.993866 -0.316182 -0.293973 -0.10463 -0.372658 -0.104161 -0.0745069 -11.6674 -2.37122 -3.59756 -0.787288 -3.44962 -0.777642 -1.00986 -5.34158 -8.48044 -1.001 -2.79088 -9.03142 -2.82239 0.226374 72.5473 4.15794 23.3875 1.09296 -3.29374 1.36457 7.23896 -11.4066 -62.6529 -0.00468842 -0.00893059 -0.0034785 0.065508 -0.00448254 -0.070098 -0.0783981 -0.0358094 -0.0218168 -0.0421853 -0.00540494 -0.371894 -0.10703 -0.110683 -0.155724 -0.0327157 0.152292 0.405667 0.013095 0.431895 -0.0930236 2.47884 0.1977 0.783887 -0.183834 0.489363 0.361966 -2.13096 0.0633513 0.322733 -0.183615 -0.999498 -0.307412 -0.296972 -0.101728 -0.362341 -0.101273 -0.0762167 -11.8696 -2.3054 -3.67349 -0.765442 -3.35382 -0.756062 -1.04071 -4.74952 -8.242 -0.823941 -2.71236 -8.77693 -2.74302 0.270728 70.1692 4.03726 22.6166 1.06091 -3.20579 1.32492 6.99726 -11.3743 -62.7071 0.304069 -0.102032 1.51361 1.3442 0.354283 -1.54678 5.19716 -0.111572 1.74062 0.000690881 1.11675 -4.48777 0.0300255 -1.8453 0.14257 -1.26264 -61.5375 0.0641493 -18.9605 1.033 -10.1342 50.5947 4.88503 17.5064 1.7228 10.5415 -26.0722 0.583756 -9.42586 0.859729 -6.54268 66.7534 -0.923717 22.3759 -0.347146 0.0574592 -0.321505 7.53938 -145.891 0.615943 -56.1829 0.171749 3.02933 0.232492 -23.8621 1874.65 1.38589 595.428 -1.02857 -17.33 0.295068 179.745 1429.66 98.3867 489.169 35.8299 37.7282 33.288 171.607 762.505 2069.51 0.292055 -0.108057 1.47976 1.29893 0.35941 -1.50835 5.02191 -0.108505 1.6819 0.000601324 1.07944 -4.55348 0.0290715 -1.85759 0.138444 -1.26582 -59.991 0.0616299 -18.4889 1.0032 -9.88626 49.0371 4.74683 16.9691 1.67313 10.2178 -25.8913 0.567158 -9.34558 0.834751 -6.4704 64.632 -0.898334 21.6646 -0.33759 0.0552541 -0.31267 7.29961 -145.929 0.596254 -55.9878 0.16608 2.94163 0.225145 -23.6558 1825.81 1.36206 579.981 -0.994604 -16.8265 0.29183 175.126 1387.03 95.6059 474.602 34.8183 36.6455 32.3472 166.51 739.012 1997.77 -0.232607 0.0712697 -1.12254 -0.927927 -0.829853 1.38785 -3.97839 0.158639 -1.47982 0.078658 -0.961012 3.1243 0.028906 0.796182 0.0833131 0.455415 45.625 1.16279 14.094 -0.154977 7.63059 -34.934 -4.10621 -12.1767 -1.39859 -7.49711 60.5847 0.49106 20.1708 0.73533 12.4784 -51.1108 1.33476 -18.3957 0.445285 0.634719 0.459831 -7.03776 101.457 0.642902 28.5659 0.155486 1.81937 0.234626 6.06134 -1389.77 -25.5965 -442.155 -8.63043 0.448409 -8.59006 -133.759 -987.205 -81.7537 -339.458 -28.9338 -29.9909 -27.115 -120.202 -583.89 -1608.29 -0.224031 0.0745234 -1.09617 -0.897455 -0.815574 1.35192 -3.84953 0.15424 -1.43253 0.0765056 -0.930567 3.14994 0.0281687 0.81165 0.0810772 0.465399 44.4528 1.13079 13.7347 -0.150071 7.43829 -33.8731 -3.99053 -11.8081 -1.35862 -7.27051 59.2177 0.47755 19.7161 0.71541 12.1954 -49.5318 1.29776 -17.8311 0.432939 0.617372 0.447084 -6.82404 101.054 0.626453 28.5799 0.151669 1.77051 0.228591 6.16366 -1353.04 -24.8914 -430.508 -8.39283 0.424046 -8.35342 -130.261 -958.039 -79.4518 -329.445 -28.1195 -29.1364 -26.3514 -116.666 -566.289 -1555.15 0.272157 -0.0845789 1.32704 1.13302 0.620362 -1.46409 4.65396 -0.087786 1.75149 -0.0603259 1.14805 -3.71227 -0.000522635 -1.04875 -0.0952598 -0.574058 -53.9409 0.0420868 -16.1875 0.705948 -8.67979 42.6533 2.64521 15.0438 0.389505 9.30681 -45.3754 -0.824421 -15.2229 -0.730864 -9.68022 59.7862 -0.72323 21.6929 -0.282656 -0.470896 -0.255857 8.46535 -120.598 -0.036123 -36.1684 -0.0141193 -2.08149 -0.0267411 -9.21634 1643.12 1.50143 513.109 -0.336232 -11.141 0.658593 148.568 1205.33 55.1816 417.786 20.1961 11.7746 18.289 150.039 682.976 1876.77 0.261923 -0.0888548 1.29628 1.09561 0.614285 -1.42678 4.5015 -0.0853707 1.69503 -0.0586959 1.11142 -3.75149 -0.000595283 -1.06719 -0.092714 -0.586765 -52.5635 0.0403668 -15.7788 0.685519 -8.46369 41.3541 2.56998 14.5875 0.377432 9.02509 -44.5184 -0.801663 -14.9349 -0.711226 -9.49265 57.9245 -0.703343 21.0227 -0.274867 -0.458212 -0.24882 8.20719 -120.306 -0.0369923 -36.1857 -0.0143824 -2.02583 -0.0266401 -9.30281 1599.87 1.47064 499.666 -0.322905 -10.8152 0.643957 144.719 1169.64 53.615 405.443 19.6237 11.4234 17.7697 145.622 662.262 1813.94 -0.0215377 -0.0363282 -0.0470914 0.395114 0.0115971 -0.370283 -0.378391 -0.040869 -0.121035 -0.0144568 -0.0670486 -1.62125 -0.222133 -0.508947 -0.132236 -0.284926 1.86038 0.332908 0.516442 -0.227038 0.179691 14.8493 -0.852569 5.1775 -0.911112 3.22152 -1.01 1.59057 -0.743282 1.04201 -0.699287 -4.90427 -0.352737 -1.59514 -0.125218 -0.127768 -0.120901 -0.499898 -52.9508 -4.79081 -16.9859 -1.69369 -2.85947 -1.62811 -5.19327 -56.1247 -6.83679 -16.6636 -2.52594 4.50194 -2.48014 -4.33803 419.386 -14.2174 144.241 -5.70043 -15.6311 -5.46106 51.147 -56.2725 -298.556 -0.0230493 -0.0406178 -0.0407753 0.379449 0.0202454 -0.362773 -0.385942 -0.0397557 -0.123739 -0.0140956 -0.0688614 -1.69014 -0.216007 -0.532867 -0.128636 -0.299932 1.70694 0.323186 0.467854 -0.221296 0.153907 14.3476 -0.829951 5.00381 -0.886666 3.11397 -1.30844 1.54601 -0.831724 1.01235 -0.745666 -4.92267 -0.343126 -1.60275 -0.121801 -0.124564 -0.117608 -0.503579 -53.9291 -4.65868 -17.3323 -1.64698 -2.78163 -1.58322 -5.32298 -52.4978 -6.63724 -15.5049 -2.45233 4.38837 -2.40798 -3.98129 406.038 -13.8428 139.666 -5.54874 -15.2134 -5.31612 49.5353 -56.0331 -298.612 -0.00324267 -0.00865505 0.0114402 0.0371357 -0.190696 0.0816288 -0.0576393 0.0187501 -0.027195 0.0458922 -0.0203082 -0.385403 -0.0370636 -0.160187 0.0996711 -0.112314 -0.475971 -0.812874 -0.0723877 -1.20423 0.00145531 1.3899 1.41324 0.459199 0.463285 0.278469 13.8474 -0.0509578 4.97964 0.0709424 3.36904 -0.749855 0.160336 -0.31899 0.0459093 0.39276 0.0544237 -0.152997 -12.5786 -0.800138 -4.87842 -0.301141 2.14135 -0.276049 -2.08469 14.6098 16.5223 3.13492 5.84781 24.4742 5.54995 -0.086302 39.2002 26.8083 13.0038 8.75371 8.87531 8.91707 4.27715 -8.61984 -55.9516 -0.00362431 -0.00959877 0.0122392 0.0350618 -0.183372 0.0787223 -0.0600779 0.0182212 -0.0277951 0.0446028 -0.0205648 -0.400155 -0.0360454 -0.164237 0.0968712 -0.114311 -0.485391 -0.790298 -0.0780083 -1.17078 -0.00322755 1.33156 1.37356 0.439848 0.450147 0.266749 13.3882 -0.0495787 4.81635 0.0688303 3.26034 -0.763622 0.155813 -0.321738 0.0446119 0.381725 0.052888 -0.152668 -12.7764 -0.778156 -4.92565 -0.292859 2.08119 -0.268464 -2.0879 14.663 16.0634 3.20256 5.68541 23.7943 5.39582 -0.0312099 37.7381 26.0557 12.5178 8.50792 8.62369 8.66671 4.11647 -8.67668 -56.2645 -0.022862 -0.0385048 -0.0495465 0.420014 0.00353172 -0.391634 -0.401631 -0.040941 -0.152798 -0.0412948 -0.0895199 -1.71832 -0.123926 -0.64003 -0.157562 -0.359609 1.95703 0.33252 0.764993 0.0895965 0.465066 15.7853 0.0699813 5.43544 -0.296239 3.33483 -0.432487 -2.1572 0.159553 -2.64169 0.129822 -5.20539 -0.353504 -1.9016 -0.121115 -0.35804 -0.127025 -0.74925 -56.1203 -2.67829 -20.1676 -0.92192 -3.40527 -0.948786 -7.72391 -59.0368 -6.833 -22.029 -2.1466 -1.93113 -2.07975 -8.74443 445.822 3.28689 152.044 0.11469 -3.94529 0.682548 53.067 -59.7269 -316.698 -0.0244607 -0.0430452 -0.042868 0.403381 0.012932 -0.383694 -0.409598 -0.0398273 -0.154973 -0.0401875 -0.0909223 -1.7912 -0.120543 -0.662534 -0.153261 -0.37388 1.79492 0.322783 0.707464 0.0864719 0.430102 15.2523 0.0667996 5.25284 -0.289 3.22308 -0.766223 -2.09723 0.0395156 -2.56864 0.0564474 -5.2245 -0.343885 -1.90373 -0.117817 -0.348435 -0.123566 -0.747012 -57.1545 -2.60518 -20.4734 -0.896762 -3.31232 -0.922869 -7.79917 -55.2076 -6.63304 -20.6799 -2.08339 -1.86457 -2.01858 -8.25094 431.64 3.17203 147.219 0.103753 -3.85455 0.6557 51.3908 -59.4693 -316.74 -0.158537 -0.124694 -1.02404 0.233044 0.413872 0.550703 -2.72585 0.0137452 -0.78574 -0.0178587 -0.428125 -5.41749 0.0593033 -1.46711 -0.0654249 -0.716022 41.5295 -0.495821 14.4693 -0.665401 8.8292 8.74518 1.62761 3.08187 1.36644 1.95178 -30.2804 -1.46199 -9.60672 -1.52608 -5.08381 -35.0808 0.100614 -10.669 0.0497287 -0.180264 0.0405733 -2.85076 -175.409 1.24012 -51.2229 0.471632 -1.45363 0.4419 -12.1313 -1264.08 8.25538 -435.451 4.23786 11.0574 3.03525 -154.807 246.864 31.7647 85.5224 10.9998 26.6599 10.4489 30.7061 -401.114 -1663.86 -0.155986 -0.125912 -0.991046 0.22243 0.410273 0.532848 -2.66586 0.0133383 -0.769208 -0.0173978 -0.419445 -5.36744 0.0575874 -1.45995 -0.0636788 -0.716377 40.2812 -0.482378 14.0355 -0.647365 8.56454 8.42374 1.58119 2.96998 1.32747 1.88167 -29.725 -1.42138 -9.43545 -1.48404 -5.00036 -34.2398 0.0976064 -10.4175 0.0482747 -0.175555 0.0393716 -2.78686 -172.69 1.2042 -50.5205 0.458013 -1.41478 0.429118 -12.0361 -1227 8.03297 -422.691 4.12246 10.7596 2.95324 -150.28 238.518 30.8594 82.6484 10.6865 25.9002 10.1509 29.6856 -391.105 -1624.87 -0.115073 -0.0897327 -0.732281 0.234922 -0.264138 0.706954 -1.97934 0.013992 -0.694715 -0.0161622 -0.44933 -3.9039 -0.054066 -1.52388 -0.109021 -1.07608 29.6924 -0.362574 10.656 -0.593525 6.54153 8.82291 -1.93328 2.69313 -1.41768 1.47914 19.1109 -1.08213 6.40349 -0.814427 4.09792 -25.4768 0.107435 -8.81248 0.0328429 -0.158283 0.0324512 -3.13786 -126.458 -1.18931 -46.9723 -0.456514 -2.37896 -0.398318 -18.8138 -903.733 6.06651 -317.628 2.90944 10.2969 2.52064 -116.826 249.127 -35.3379 78.4625 -10.2114 -25.8045 -11.2509 23.1032 -291.322 -1206.36 -0.113405 -0.0911008 -0.708204 0.224979 -0.250222 0.685179 -1.93735 0.0135824 -0.679776 -0.0157421 -0.439486 -3.87831 -0.0526089 -1.5092 -0.106045 -1.06282 28.7901 -0.352779 10.3338 -0.577401 6.34391 8.51291 -1.8802 2.59664 -1.37884 1.42497 18.3394 -1.05208 6.14519 -0.792147 3.93553 -24.8795 0.104272 -8.60472 0.0318716 -0.154131 0.0314883 -3.0632 -124.724 -1.15723 -46.2609 -0.444164 -2.314 -0.387585 -18.4895 -877.021 5.90377 -308.262 2.83059 10.0185 2.45252 -113.396 240.974 -34.3682 75.8713 -9.93191 -25.0981 -10.9425 22.3237 -284.167 -1178.83 0.182664 0.130958 1.2756 -0.0942598 -1.20933 -0.532814 3.13477 0.0314544 0.977652 0.0178858 0.586337 5.65756 0.0488584 1.8411 -0.0801894 1.124 -51.769 1.40708 -18.6071 1.19564 -11.5927 -3.53639 -0.331802 -1.28908 -0.0768528 -1.11088 88.1128 1.38492 28.3618 1.3725 15.5431 40.3181 0.289347 12.8956 0.0826587 0.184516 0.0917508 3.95883 182.84 1.08865 60.027 0.398846 -1.67788 0.376927 19.5055 1576.14 -26.3057 554.519 -10.5734 -21.2147 -9.26248 203.782 -99.8198 -6.69369 -35.3884 -1.04239 -1.81479 -1.96248 -13.2345 460.854 1868.66 0.178363 0.1293 1.23814 -0.0898833 -1.17897 -0.516893 3.05414 0.0305871 0.95267 0.0174027 0.571369 5.54269 0.0475218 1.80408 -0.0779194 1.10129 -50.2869 1.368 -18.0752 1.16251 -11.2615 -3.40482 -0.322111 -1.24211 -0.0743455 -1.07324 85.778 1.34636 27.6118 1.33445 15.1344 39.252 0.281362 12.5555 0.0803817 0.179505 0.0892215 3.85504 178.664 1.05885 58.6613 0.387919 -1.63036 0.366607 19.0648 1531.4 -25.5753 538.791 -10.2797 -20.6275 -9.00526 198.01 -96.4149 -6.49875 -34.1938 -1.01057 -1.75732 -1.90497 -12.7957 448.5 1819.69 0.0176216 0.0153809 0.131465 -0.250885 0.076227 -0.0486313 0.304539 0.0501031 0.087314 0.0026986 0.0228709 0.677434 0.248353 0.166627 0.12111 -0.00115857 -5.32355 -0.0939107 -1.70044 0.339448 -0.97105 -9.44513 1.62144 -3.14125 0.961769 -1.79256 -5.50563 -0.676175 -2.04889 -0.647079 -1.37302 3.92597 0.431378 1.19016 0.152262 0.0261837 0.144981 0.308169 22.0321 5.34851 6.07581 1.88404 2.6118 1.79407 1.14095 161.958 2.13797 52.659 0.807406 -6.57706 0.802867 16.6546 -266.911 29.3802 -88.934 10.8878 17.145 10.3569 -29.6524 44.9277 191.912 0.0176964 0.0163737 0.126457 -0.242642 0.0716955 -0.0465194 0.300899 0.0487128 0.0865085 0.00263459 0.0232204 0.689132 0.241444 0.172199 0.117756 0.0050277 -5.14784 -0.0911744 -1.64385 0.330138 -0.938396 -9.15822 1.57652 -3.04579 0.935202 -1.73782 -5.2645 -0.657265 -1.96247 -0.62887 -1.31706 3.85808 0.419407 1.17094 0.148036 0.02555 0.140958 0.304299 22.0758 5.19974 6.12624 1.83163 2.53947 1.74417 1.18274 156.888 2.07596 51.0042 0.784039 -6.39683 0.779673 16.1268 -259.024 28.5666 -86.3055 10.5861 16.6716 10.07 -28.7757 44.0312 188.807 -0.00340968 -0.00297292 -0.0251919 0.0481129 -0.0149624 0.00988821 -0.0589269 0.0305577 -0.0113005 0.109867 -0.00417217 -0.130943 -0.0488367 -0.0287909 0.316078 -0.0324691 1.0201 -0.241051 0.337891 -0.676416 0.13256 1.81129 -2.07303 0.607078 -0.840604 0.254013 1.08081 -1.13531 0.182519 -0.0575181 -0.0475458 -0.759658 0.261544 -0.18234 0.0743579 0.941106 0.0947184 -0.0138654 -4.25869 -1.05173 -1.1009 -0.388621 6.80013 -0.323273 -0.153169 -31.0342 4.84885 -10.3351 1.79459 13.6709 1.64569 -3.48051 51.1853 -38.8449 17.143 -12.958 -15.6549 -12.7198 5.74084 -8.6933 -37.1242 -0.00342421 -0.00316522 -0.0242296 0.0465299 -0.0140794 0.00946616 -0.058223 0.029704 -0.0113008 0.1068 -0.00424695 -0.133213 -0.0474782 -0.0299661 0.307258 -0.0327547 0.986373 -0.23435 0.326692 -0.65758 0.127784 1.75623 -2.01527 0.588626 -0.817208 0.24601 1.03371 -1.10365 0.171762 -0.0559448 -0.049639 -0.746524 0.254238 -0.179959 0.07228 0.914839 0.0920724 -0.0143933 -4.26734 -1.02247 -1.11276 -0.377809 6.61036 -0.314283 -0.163147 -30.0616 4.71407 -10.0108 1.7447 13.2902 1.59994 -3.37119 49.6721 -37.7626 16.6362 -12.5969 -15.2192 -12.3654 5.5711 -8.51987 -36.5238 -0.0542003 -0.0363561 -0.472428 -0.395428 0.465426 0.529042 -0.923097 -0.184197 -0.296219 -0.0456647 -0.166585 -1.52658 -0.362211 -0.494437 -0.0446423 -0.28705 19.214 -1.41271 6.62723 -0.807321 4.25751 -14.8763 1.74652 -4.90425 -0.478915 -2.8024 -33.7785 3.50834 -11.2301 2.48386 -6.528 -11.8423 -1.58457 -3.85862 -0.528282 -0.400525 -0.529105 -1.21858 -48.8636 -7.8037 -15.9889 -2.59023 -0.973075 -2.59973 -5.11939 -585.397 27.8378 -200.29 9.18508 15.2515 9.36074 -69.6448 -420.294 31.0607 -139.224 8.82475 -10.5715 10.9209 -45.8488 -135.19 -536.761 -0.0513007 -0.031858 -0.462538 -0.381347 0.44655 0.516138 -0.885455 -0.179042 -0.283963 -0.0443634 -0.159519 -1.40903 -0.352062 -0.455604 -0.0433388 -0.263963 18.7448 -1.37302 6.46484 -0.784415 4.15241 -14.4039 1.69857 -4.74823 -0.464922 -2.71261 -32.6218 3.41061 -10.8451 2.41497 -6.30264 -11.41 -1.54023 -3.71676 -0.513498 -0.389117 -0.514295 -1.17301 -45.8875 -7.58505 -15.0041 -2.51764 -0.944677 -2.52688 -4.79621 -570.424 27.0555 -195.16 8.92682 14.8182 9.09769 -67.8572 -407.487 30.2087 -134.979 8.58342 -10.2647 10.6211 -44.4484 -130.546 -516.282 -9 0.0429559 0.0272679 0.318574 -0.36175 0.257029 -0.23985 0.745125 0.0559735 0.302488 0.0969368 0.0805223 1.1318 -0.355452 0.348098 -0.296208 -0.0391351 -13.5869 0.164402 -4.37024 -0.632787 -2.55139 -14.2277 -2.57928 -5.46776 -1.68301 -3.38148 -17.5442 1.18866 -6.35993 1.04772 -4.65965 9.70447 0.499984 3.71386 0.21742 0.860245 0.213063 1.58022 35.3791 -7.4091 11.1942 -2.54609 -6.17325 -2.51045 3.31684 434.446 -2.40448 141.545 -0.805872 14.7953 -0.633241 45.0304 -419.56 -55.1686 -155.244 -19.9984 -36.4376 -20.5677 -63.2152 112.378 409.833 0.0414751 0.0258363 0.310334 -0.352248 0.250921 -0.233519 0.721845 0.0543958 0.293206 0.0942086 0.0777711 1.08615 -0.345514 0.333688 -0.287928 -0.0408451 -13.2209 0.159688 -4.25271 -0.615197 -2.48288 -13.8416 -2.50745 -5.31886 -1.63618 -3.28939 -17.09 1.15534 -6.1943 1.01833 -4.5367 9.41173 0.485893 3.6028 0.211299 0.836037 0.207063 1.53358 34.0971 -7.20195 10.7834 -2.4749 -6.00068 -2.44026 3.19133 422.589 -2.33479 137.684 -0.782527 14.3838 -0.614752 43.804 -408.053 -53.6314 -150.979 -19.4414 -35.423 -19.9946 -61.4739 109.048 397.303 -0.0231454 -0.0133328 -0.175992 0.200813 -0.160172 0.148901 -0.401234 -0.10708 -0.188295 -0.18961 -0.0636383 -0.551589 0.134623 -0.239661 -0.134725 -0.111022 7.50735 0.0616426 2.42131 0.673957 1.37443 7.89921 1.84316 3.38558 1.07022 1.94293 10.9352 -0.135773 4.06781 -0.556136 2.71566 -5.22455 -0.937626 -2.22022 -0.32879 -1.65696 -0.375516 -1.0617 -17.2232 2.80464 -6.91131 0.824707 -2.81952 0.903909 -3.08391 -240.065 -1.92138 -78.3546 -1.1463 -15.0873 -0.70382 -25.0381 232.951 38.7116 93.0726 14.7433 22.8999 14.0843 42.1687 -60.4939 -216.209 -0.0222902 -0.0124618 -0.171572 0.195658 -0.156499 0.145018 -0.388199 -0.104073 -0.182418 -0.18429 -0.0614864 -0.52575 0.130866 -0.229476 -0.130941 -0.105822 7.30793 0.0599985 2.35712 0.655181 1.33812 7.6872 1.79184 3.29391 1.04047 1.89046 10.6567 -0.13195 3.96319 -0.540521 2.64523 -5.06261 -0.911302 -2.1528 -0.319559 -1.61047 -0.364975 -1.03019 -16.5239 2.72635 -6.64523 0.801696 -2.74033 0.87868 -2.97325 -233.573 -1.86933 -76.2374 -1.11478 -14.6669 -0.684673 -24.3628 226.608 37.6333 90.5279 14.3326 22.2629 13.692 41.0093 -58.6641 -209.37 0.16796 0.0756109 1.33285 1.23792 -1.13447 -1.51234 2.89829 0.344917 0.967858 0.145963 0.602648 3.04249 -0.0442937 1.1597 0.0621629 0.862407 -56.9343 1.90731 -17.9896 0.157403 -10.7499 48.5637 -3.17687 17.9676 -0.403209 10.7605 77.045 3.49848 26.6318 2.11368 16.3977 37.681 3.04951 12.6102 1.13123 1.33814 1.08403 4.2132 94.0987 -0.88905 34.4323 -0.113442 1.33058 -0.266753 13.527 1821.45 -36.0363 586.553 -11.6832 2.13782 -11.072 181.952 1430.88 -47.2299 515.808 -26.0647 3.49879 -18.362 199.011 435.963 1484.85 0.15872 0.0625888 1.30665 1.19298 -1.08489 -1.47628 2.77771 0.33509 0.927508 0.141655 0.577669 2.72956 -0.043321 1.05111 0.0601804 0.792442 -55.5771 1.8521 -17.5651 0.150853 -10.4968 47.0019 -3.09435 17.3955 -0.396756 10.4167 74.2805 3.40005 25.6822 2.05361 15.8153 36.2834 2.96266 12.142 1.09903 1.29875 1.05314 4.05622 86.708 -0.869744 31.8787 -0.112109 1.28827 -0.261121 12.6156 1775.49 -34.9888 571.816 -11.3433 2.12362 -10.7496 177.422 1386.84 -46.034 500.009 -25.3835 3.30568 -17.8943 192.964 420.779 1426.08 0.185833 0.13205 1.2697 -0.0690829 -1.10439 -0.55766 3.22365 -0.0912019 1.08526 -0.0172987 0.602556 5.48538 0.191604 1.84327 0.081396 1.02675 -54.1535 -0.402403 -18.1583 -0.0362039 -10.8798 -2.74226 -2.3984 -0.649609 -2.03276 -0.977337 75.2227 -1.86815 26.5057 -1.39944 16.4067 41.9852 -0.732943 14.1267 -0.333627 -0.0718913 -0.269636 4.83509 171.516 4.06825 57.531 1.24231 1.76025 1.33441 19.3511 1731.59 12.9585 579.93 1.48768 5.98788 3.5743 195.207 -81.1142 -48.0133 -22.0603 -16.2716 -40.6095 -15.7874 -3.31624 486.192 1817.57 0.179458 0.125536 1.23702 -0.0697987 -1.06887 -0.543668 3.12319 -0.088691 1.05144 -0.0168713 0.583589 5.27296 0.186169 1.77199 0.0790542 0.986165 -52.6982 -0.391599 -17.6702 -0.0357433 -10.5875 -2.71756 -2.3329 -0.649206 -1.97708 -0.960939 72.9594 -1.81595 25.7108 -1.36047 15.9154 40.721 -0.712793 13.7014 -0.324418 -0.0703737 -0.262224 4.68962 165.484 3.95288 55.5094 1.20704 1.70965 1.29657 18.6717 1684.41 12.6055 564.125 1.4493 5.83199 3.47739 189.887 -79.8667 -46.7014 -21.7921 -15.8285 -39.4968 -15.3573 -3.34566 471.808 1762.23 0.105179 0.079193 0.66634 -0.19429 0.371521 -0.73551 1.82746 -0.126185 0.753557 -0.0743375 0.488796 3.30756 0.227563 1.24201 0.308236 0.94434 -28.4035 -0.625647 -9.55477 -0.0410239 -5.75043 -7.63811 2.59385 -4.24568 2.20242 -2.94328 -25.3319 0.11638 -6.83606 -0.282237 -3.36087 23.8137 -1.06251 9.21435 -0.394259 -0.601289 -0.366602 3.93032 103.607 4.79282 37.4791 1.60465 6.47355 1.65833 14.3924 908.046 15.6315 304.77 4.31087 3.60871 4.88548 103.067 -225.207 48.5876 -109.087 15.0808 41.491 15.7755 -60.4084 275.838 1046.58 0.102233 0.0769734 0.647681 -0.188851 0.361119 -0.714914 1.77627 -0.122651 0.732452 -0.0722558 0.475106 3.21489 0.22119 1.20722 0.299604 0.917887 -27.6081 -0.608126 -9.28721 -0.0398754 -5.5894 -7.42424 2.52121 -4.12679 2.14074 -2.86086 -24.6226 0.11312 -6.64466 -0.274333 -3.26677 23.1468 -1.03276 8.95629 -0.383218 -0.584451 -0.356335 3.82025 100.705 4.65859 36.4293 1.55971 6.29226 1.61189 13.9893 882.618 15.1938 296.236 4.19015 3.50765 4.74867 100.181 -218.901 47.2269 -106.032 14.6584 40.3291 15.3337 -58.7167 268.113 1017.26 -0.172315 -0.130602 -1.11953 0.16513 0.636347 0.548069 -2.99248 0.042909 -0.937683 -0.038097 -0.5299 -5.44633 -0.200756 -1.77429 -0.0827305 -1.03644 47.73 0.201377 15.7185 -0.0152754 9.27685 6.49916 0.602191 1.75024 0.153562 1.07909 -43.3664 -1.12383 -15.4015 -0.486441 -10.2376 -38.9889 0.3176 -12.5126 0.200108 -0.403813 0.136682 -3.85949 -170.516 -4.25916 -56.029 -1.52181 -1.78792 -1.46563 -18.0442 -1526 -8.15278 -504.98 -0.464981 -4.27018 -2.24593 -166.083 191.699 13.8799 56.2387 6.12549 4.55237 5.28302 13.0857 -451.578 -1715.42 -0.167159 -0.126151 -1.08899 0.161253 0.61723 0.533179 -2.9058 0.0417195 -0.910459 -0.0370141 -0.51447 -5.27723 -0.195115 -1.71906 -0.0803961 -1.00408 46.4106 0.195869 15.284 -0.0146916 9.02055 6.33185 0.585797 1.70624 0.149614 1.05197 -42.1078 -1.09233 -14.9554 -0.472754 -9.94194 -37.8721 0.308812 -12.1538 0.194541 -0.392364 0.132894 -3.74857 -165.394 -4.13947 -54.3442 -1.47905 -1.73748 -1.42445 -17.5001 -1483.63 -7.92726 -490.961 -0.452884 -4.15392 -2.18393 -161.473 186.619 13.5004 54.7624 5.9575 4.43181 5.13846 12.7537 -438.715 -1666.13 0.0124947 0.0231013 0.0131459 -0.193611 0.0161097 0.202451 0.221428 -0.0196654 0.0799373 -0.0549892 0.0645367 0.98991 0.302715 0.3335 0.258384 0.204736 -0.534254 0.368041 -0.245479 1.18112 -0.260746 -7.58919 1.5384 -2.55218 0.960939 -1.51384 -1.03164 -2.12307 0.173044 -1.14186 0.42433 2.90429 -0.166677 1.02404 -0.07232 -0.472214 -0.0708845 0.376725 31.2701 6.33407 10.5064 2.12581 5.40709 2.12576 3.57327 16.8017 -7.80298 7.04114 -2.47866 -25.1243 -2.36784 3.31141 -223.546 27.8635 -75.5603 10.1158 17.1048 9.42883 -25.5641 33.75 173.165 0.0131292 0.0248208 0.0103626 -0.185961 0.0117954 0.198147 0.223779 -0.0190784 0.080573 -0.0534013 0.0644876 1.01161 0.294296 0.340676 0.251201 0.208945 -0.467819 0.358125 -0.221406 1.14851 -0.243043 -7.33287 1.49671 -2.46576 0.935079 -1.46222 -0.871045 -2.06351 0.212422 -1.1097 0.439183 2.89725 -0.161694 1.02033 -0.0701822 -0.458573 -0.0687823 0.374636 31.4264 6.1579 10.5571 2.06667 5.25676 2.06663 3.58876 15.2341 -7.59278 6.47742 -2.412 -24.4306 -2.30421 3.09593 -216.425 27.1107 -73.1504 9.8431 16.6464 9.17488 -24.7454 33.4502 172.045 -0.00640131 -0.0163236 0.024028 0.147813 -0.831718 0.392926 -0.115108 -0.0381156 -0.0585507 -0.0629377 -0.0447548 -0.704232 0.0830778 -0.323771 -0.00243867 -0.271937 -1.04761 0.92671 -0.239953 1.21659 -0.179199 5.79103 -1.59062 1.7926 -1.07157 1.30125 56.6502 0.132532 18.9424 -0.0539594 11.6233 -1.51687 -0.333319 -0.682374 -0.10747 -0.549662 -0.126527 -0.342206 -22.2942 1.72599 -9.29723 0.495017 -0.0589792 0.5293 -4.31989 33.741 -19.6644 8.9274 -6.98541 -25.8261 -6.27123 1.43693 170.551 -29.4539 54.6031 -11.6734 -19.7026 -11.8349 16.8395 -17.6679 -105.043 -0.00710435 -0.0179874 0.0255197 0.141677 -0.804964 0.380698 -0.11955 -0.0370807 -0.0594872 -0.0612182 -0.0450774 -0.728802 0.0806992 -0.329507 -0.00241738 -0.273233 -1.06441 0.900408 -0.248647 1.1821 -0.183502 5.58961 -1.54733 1.729 -1.0425 1.25655 54.9457 0.128731 18.3723 -0.0526183 11.2739 -1.54098 -0.324268 -0.685645 -0.104561 -0.534643 -0.123089 -0.340206 -22.5948 1.67657 -9.34599 0.480795 -0.0583091 0.514119 -4.30249 33.7794 -19.1062 9.00591 -6.78732 -25.094 -6.09321 1.5067 165.003 -28.6537 52.8106 -11.3559 -19.1694 -11.5125 16.2758 -17.7516 -105.444 0.00798527 0.0147398 0.00885717 -0.124457 0.00719394 0.130177 0.14152 0.0715253 0.0357429 0.046241 0.00697222 0.631673 -0.0340161 0.24748 -0.161813 0.136402 -0.360829 -0.636209 -0.0627701 -0.532917 0.043836 -4.87855 -0.323605 -1.41973 0.509498 -0.862705 -0.44774 -3.22561 -1.2359 -1.66466 -1.24189 1.85622 0.624029 0.521173 0.228744 0.405227 0.218042 0.103627 19.9544 -0.702407 7.42846 -0.159785 -3.37197 -0.167512 2.98961 11.3574 13.5874 2.56302 4.28552 11.3912 4.55009 0.0603925 -143.702 -7.88821 -44.2308 -3.60215 8.86817 -2.32547 -11.7805 21.5708 110.601 0.00839211 0.0158426 0.00706239 -0.119545 0.00451834 0.127406 0.143033 0.0695455 0.0365828 0.0449767 0.00790303 0.645632 -0.0330263 0.251127 -0.157248 0.138949 -0.317759 -0.618142 -0.0499981 -0.517695 0.0492696 -4.71389 -0.313647 -1.3704 0.495902 -0.83264 -0.350853 -3.13522 -1.17297 -1.61792 -1.18999 1.85182 0.606755 0.52257 0.222411 0.394146 0.212011 0.106144 20.0565 -0.681959 7.44132 -0.155054 -3.27684 -0.162565 2.9799 10.3368 13.2015 2.2565 4.16374 11.0658 4.42096 -0.0199096 -139.127 -7.6497 -42.8039 -3.49449 8.63304 -2.25388 -11.3848 21.38 109.892 -0.240118 0.0736978 -1.09905 -0.912077 -0.877894 1.29609 -4.16137 0.110507 -1.38752 -0.056166 -0.878793 3.13944 -0.242062 1.09806 -0.0654552 0.722138 46.912 -0.148171 15.3698 -1.59619 8.55846 -35.8019 -4.38655 -11.2092 -1.97222 -6.84271 60.0221 0.0483312 20.9774 0.467318 13.1037 -54.1809 0.883458 -18.1136 0.381918 -0.589031 0.324687 -6.07351 98.9823 -5.01569 34.1005 -1.54045 -1.33143 -1.65052 12.1127 -1500.44 -0.641146 -494.832 2.28329 29.4975 0.364488 -161.305 -1055.07 -97.4479 -340.295 -29.0253 -47.194 -27.2471 -102.278 -627.32 -1573.21 -0.230982 0.0774296 -1.07418 -0.881079 -0.862771 1.26314 -4.02388 0.107501 -1.34162 -0.0544756 -0.849877 3.17255 -0.235141 1.10776 -0.0634937 0.726264 45.7243 -0.143065 14.9815 -1.55036 8.34425 -34.6921 -4.26028 -10.8586 -1.91442 -6.6285 58.6638 0.0472238 20.4982 0.454695 12.8022 -52.4817 0.85949 -17.5452 0.371498 -0.571515 0.315881 -5.8827 98.7378 -4.87226 33.9902 -1.49633 -1.29147 -1.60332 12.0566 -1461.1 -0.643582 -481.872 2.2126 28.6471 0.347721 -157.088 -1023.42 -94.6516 -330.046 -28.1865 -45.8218 -26.4594 -99.1622 -608.172 -1520.01 0.190035 -0.0612064 0.870123 0.7007 0.95082 -1.18017 3.29323 -0.175453 1.19332 -0.0433931 0.825229 -2.60598 0.102907 -0.554897 -0.110588 -0.0892548 -37.1416 -0.446745 -12.2266 0.913657 -6.76265 27.5025 2.83596 8.52038 0.94588 5.20679 -64.9632 0.328474 -21.6967 -0.432379 -12.8001 42.877 -1.46365 15.1621 -0.522035 -0.296972 -0.513171 5.58728 -82.1494 2.1164 -20.8551 0.594296 -2.33884 0.650231 -2.64749 1187.95 12.5294 393.011 3.03963 -15.8923 3.92261 128.963 810.469 64.3662 259.627 20.7502 25.0658 17.7138 76.6981 496.436 1235.76 0.182764 -0.0641793 0.850539 0.676665 0.931844 -1.14982 3.18406 -0.170612 1.15421 -0.0422729 0.798636 -2.63088 0.0999099 -0.572069 -0.107595 -0.106447 -36.2034 -0.435007 -11.9182 0.887149 -6.59386 26.6456 2.75377 8.25216 0.917311 5.04271 -63.4048 0.319076 -21.1767 -0.420646 -12.4946 41.5291 -1.42328 14.688 -0.507639 -0.289481 -0.499031 5.41405 -81.8929 2.05473 -20.9542 0.57686 -2.27551 0.631231 -2.80223 1156.86 12.1951 382.731 2.95996 -15.4276 3.81807 125.595 786.068 62.5092 251.774 20.1482 24.3229 17.1978 74.3466 481.255 1193.76 -0.364009 0.160874 -1.83152 -1.8726 0.110015 1.74996 -6.29625 0.0488189 -1.99152 -0.022454 -1.26303 6.88279 0.0686943 2.43177 -0.110149 1.56426 78.241 -1.86915 25.4583 -3.15081 14.3012 -73.472 -3.50955 -22.8559 -2.03489 -13.3284 -7.06497 -1.82442 -0.626328 -1.06379 1.32138 -81.9238 0.308503 -26.4517 0.209986 -0.347728 0.160128 -8.16532 217.31 1.52106 75.3725 0.407783 -2.22215 0.504813 27.0456 -2503.15 33.4958 -821.775 13.455 59.6048 11.04 -265.283 -2164.87 -92.0083 -695.34 -20.1691 -57.2849 -22.737 -209.263 -948.225 -2213.99 -0.347384 0.171828 -1.79601 -1.8056 0.0816962 1.70988 -6.06405 0.047689 -1.91698 -0.0215119 -1.21618 7.01288 0.0671502 2.47156 -0.106721 1.5854 76.3862 -1.81425 24.8577 -3.05953 13.9687 -71.1285 -3.40213 -22.1182 -1.97104 -12.8949 -6.00671 -1.77267 -0.319875 -1.03276 1.45904 -79.1442 0.301924 -25.5478 0.20484 -0.335268 0.156409 -7.88138 217.966 1.48639 75.5149 0.398977 -2.15277 0.493283 27.0431 -2440.21 32.5034 -801.156 13.0602 57.8708 10.7133 -258.656 -2098.62 -89.252 -673.948 -19.5352 -55.5458 -22.0343 -202.732 -917.454 -2127.62 -0.00163511 -0.00459745 0.00759772 0.00376168 -0.0433353 0.0168775 -0.0293999 0.0166639 -0.00842669 0.0447565 0.000107198 -0.19774 -0.288279 -0.0668959 -0.164256 -0.0338103 -0.329822 -0.412913 -0.115058 -0.955994 -0.104232 0.142812 2.64071 0.0374072 1.36841 0.0631084 2.93954 -0.0492526 1.09356 0.0171338 0.722116 -0.387414 0.144206 -0.117573 0.063059 0.388077 0.0605882 -0.0323382 -6.25385 -6.02263 -2.107 -2.01989 -3.4324 -1.9818 -0.714151 10.6078 8.82758 3.64778 2.70501 20.4075 2.59668 1.30036 4.16094 51.9502 1.19753 19.0093 26.9305 19.184 0.271521 -4.51239 -28.1767 -0.00181411 -0.00500907 0.00793645 0.0031477 -0.0412395 0.0160931 -0.0305294 0.016189 -0.00884706 0.0434922 -0.000297308 -0.203487 -0.280219 -0.0687939 -0.159668 -0.0351337 -0.332339 -0.401438 -0.115763 -0.929328 -0.103688 0.128815 2.56644 0.0329459 1.32985 0.0592354 2.82714 -0.0478962 1.05284 0.0166107 0.695788 -0.39353 0.140095 -0.119982 0.0612674 0.377114 0.0588647 -0.0333647 -6.31437 -5.85424 -2.12675 -1.96342 -3.33653 -1.9264 -0.720541 10.5612 8.58226 3.62932 2.62989 19.8382 2.52457 1.29197 3.84789 50.4891 1.0969 18.4746 26.1717 18.6445 0.240448 -4.53341 -28.2393 0.0097859 0.0159367 0.0220109 -0.190937 0.0381357 0.166368 0.172919 0.0631068 0.0640177 0.10602 0.0395127 0.68232 -0.112712 0.257547 0.0414298 0.158397 -0.920836 -1.09943 -0.361319 -1.45511 -0.21916 -7.49147 -1.24679 -2.42306 -0.617597 -1.50287 -2.55573 -0.0962096 -1.13273 0.325702 -0.689318 2.26588 0.551475 0.812814 0.179066 0.925317 0.208139 0.308954 21.5478 -2.34517 7.81773 -0.689618 0.872924 -0.757415 3.0233 29.2532 23.5053 10.9174 8.10387 31.0998 7.43022 4.4133 -220.738 -26.8549 -72.7193 -9.98423 -13.9023 -8.55615 -23.6292 26.3189 128.166 0.0101682 0.0170682 0.0197842 -0.184105 0.0344919 0.162619 0.173779 0.0613637 0.0641414 0.103083 0.0395786 0.696162 -0.109516 0.261347 0.0403045 0.16059 -0.860727 -1.06838 -0.339733 -1.41405 -0.206088 -7.25248 -1.21094 -2.34524 -0.599601 -1.45463 -2.39634 -0.0934482 -1.07152 0.316707 -0.652187 2.25197 0.536242 0.806701 0.174126 0.899682 0.202388 0.305943 21.6325 -2.27869 7.82877 -0.670039 0.849209 -0.735938 3.01569 27.7025 22.8415 10.3673 7.87509 30.2222 7.22036 4.20786 -213.982 -26.0845 -70.4869 -9.69757 -13.4992 -8.3098 -22.8989 26.0122 127.064 -0.00343418 -0.00562523 -0.00768431 0.0663026 -0.0106965 -0.0585772 -0.0606899 0.0712007 -0.0116411 0.0572564 -0.00653098 -0.240849 -0.0359176 -0.0888552 -0.0111958 -0.0609101 0.321401 -0.599435 0.0808155 -0.39979 0.0313671 2.60131 -0.603853 0.628635 0.237918 0.355878 0.713593 -3.46418 0.427132 -2.06127 0.301809 -0.795294 0.617409 -0.191224 0.234868 0.495905 0.220041 -0.0137675 -7.60613 -0.753097 -2.71665 -0.181447 -0.236535 -0.200811 -1.02138 -10.2095 12.7503 -2.84486 3.87474 8.49039 4.11188 -0.582857 76.6473 -11.0545 21.0688 -6.22502 5.28863 -4.60521 3.79552 -9.23774 -45.0896 -0.00356997 -0.00602532 -0.00690002 0.063921 -0.00948659 -0.0572585 -0.0610056 0.0691982 -0.0119924 0.0556417 -0.00676241 -0.245749 -0.0349254 -0.0902586 -0.0108946 -0.061547 0.300271 -0.58274 0.0744998 -0.388704 0.0280377 2.51815 -0.587272 0.607508 0.231008 0.343739 0.662574 -3.36719 0.40475 -2.00359 0.287056 -0.790529 0.600045 -0.191753 0.228264 0.48192 0.213851 -0.0153757 -7.6363 -0.732293 -2.72184 -0.17646 -0.230169 -0.195281 -1.02001 -9.66509 12.3952 -2.67882 3.76688 8.25496 3.99736 -0.537611 74.298 -10.7514 20.4095 -6.05318 5.13566 -4.47862 3.66501 -9.13113 -44.7057 0.101588 0.139991 0.57209 -1.01728 -0.819638 0.401766 1.77639 -0.137413 0.652459 -0.174271 0.462532 5.91232 0.279651 1.66139 0.157134 0.913825 -24.3178 -1.67357 -8.08002 -1.22552 -4.58756 -39.934 4.87598 -15.4356 3.66801 -10.7955 56.0608 -0.685888 16.5968 -0.773078 8.93991 23.1975 -1.16079 8.27806 -0.383695 -1.47041 -0.39748 3.14865 185.884 5.91335 55.5552 1.84891 3.34768 1.89107 14.3519 776.702 37.6301 258.549 12.61 28.4541 12.7227 85.8694 -1176.87 83.3239 -437.226 29.9623 62.6994 29.5374 -177.716 268.985 1225.83 0.101314 0.142251 0.549762 -0.982971 -0.806772 0.394081 1.74898 -0.13347 0.641693 -0.169265 0.45417 5.8758 0.271971 1.658 0.152871 0.914197 -23.5023 -1.62568 -7.80883 -1.18999 -4.43192 -38.7014 4.74308 -14.9643 3.56803 -10.4691 54.8348 -0.666418 16.2475 -0.750933 8.75938 22.7419 -1.12746 8.11145 -0.372657 -1.42815 -0.386043 3.08257 183.373 5.75092 54.9001 1.79818 3.25679 1.83915 14.2518 752.086 36.5545 250.351 12.2497 27.6314 12.3594 83.1441 -1141.66 81.0623 -424.214 29.1508 60.9974 28.7366 -172.471 263.138 1201.24 -0.0977758 -0.135881 -0.530437 1.00414 0.545613 -0.305615 -1.71069 0.118381 -0.696862 0.142078 -0.526053 -5.7437 -0.247467 -1.98241 -0.280146 -1.32065 22.5391 1.1988 7.59287 0.842572 4.27769 39.415 -5.36559 14.7576 -4.18195 10.2478 -37.3848 -0.176926 -10.5694 -0.0421592 -6.09741 -22.3436 0.996654 -8.56866 0.353553 1.19233 0.347001 -3.60903 -180.634 -5.23921 -61.6812 -1.76315 -5.9147 -1.77209 -21.5019 -719.804 -27.3671 -241.822 -9.81909 -20.1207 -9.07111 -81.8538 1161.54 -93.1119 422.149 -32.9245 -72.9246 -33.0344 166.26 -259.108 -1184.68 -0.0977285 -0.138544 -0.50898 0.969933 0.540893 -0.300788 -1.68616 0.114967 -0.685204 0.137968 -0.516127 -5.71793 -0.240695 -1.97203 -0.272444 -1.31084 21.7672 1.16416 7.33322 0.817705 4.12947 38.1915 -5.21916 14.3035 -4.06771 9.93562 -36.6979 -0.172246 -10.3943 -0.041497 -5.99974 -21.9209 0.967881 -8.39695 0.343344 1.1578 0.336963 -3.53109 -178.396 -5.0958 -60.8966 -1.71487 -5.75205 -1.72356 -21.2157 -696.647 -26.5779 -234.048 -9.53658 -19.5301 -8.80976 -79.226 1126.66 -90.5795 409.524 -32.0314 -70.9388 -32.1369 161.323 -253.616 -1161.7 -0.0877931 -0.122829 -0.454335 0.940391 0.0888932 -0.0853473 -1.53715 0.0916468 -0.510685 0.067602 -0.308101 -5.19806 -0.221008 -1.45924 -0.167951 -0.801992 19.2957 1.35706 5.95235 1.29237 3.04758 36.9092 -5.8631 14.0093 -3.95827 9.17265 -6.24226 0.0866812 0.405641 -0.481888 1.22551 -20.0818 0.767603 -6.69778 0.271497 0.54956 0.266735 -2.23554 -163.536 -4.67996 -48.85 -1.61342 -3.56568 -1.50264 -12.5698 -616.121 -30.4779 -195.312 -10.3779 -29.3952 -10.4501 -58.4452 1087.66 -103.678 399.033 -35.1859 -69.1185 -36.7521 158.021 -232.907 -1067.78 -0.0880045 -0.125808 -0.435061 0.908015 0.0968817 -0.0866607 -1.5173 0.0889818 -0.50418 0.0655788 -0.304242 -5.18652 -0.214976 -1.46317 -0.16339 -0.806497 18.6157 1.318 5.73901 1.25492 2.93402 35.7568 -5.7027 13.5765 -3.85027 8.89077 -6.42467 0.0839811 0.274333 -0.468907 1.11867 -19.7209 0.745251 -6.57794 0.263589 0.533039 0.258948 -2.19589 -161.756 -4.55219 -48.4174 -1.56933 -3.46879 -1.46165 -12.5312 -595.892 -29.6018 -188.848 -10.0798 -28.5451 -10.1502 -56.4756 1054.87 -100.849 387.061 -34.2292 -67.2388 -35.7503 153.317 -228.135 -1047.99 0.000202647 0.000580815 -0.00286873 -0.00615071 0.0511238 -0.0236709 0.0037438 -0.010578 -0.00240264 -0.0364797 -0.011456 0.025546 0.196793 0.0217898 0.114089 0.0083931 0.123624 0.3221 0.0735117 0.824234 0.151973 -0.240661 -2.05608 -0.0633153 -0.982931 -0.13492 -3.48241 -0.6897 -1.94182 -0.92479 -1.46556 0.0497537 -0.0918217 -0.0150817 -0.0408033 -0.316817 -0.0405883 -0.0263807 0.813663 4.10996 0.548677 1.37553 2.38282 1.34441 0.36417 -3.9665 -6.87504 -2.01169 -2.03826 -17.579 -1.9401 -1.14312 -7.08459 -40.4904 -2.04835 -14.7979 -19.3774 -15.1902 -0.457849 0.581911 3.65783 0.000247557 0.000686147 -0.00291249 -0.00586401 0.0494936 -0.0229379 0.0040784 -0.0102799 -0.00218766 -0.0354557 -0.0110448 0.0273699 0.191285 0.0220282 0.110897 0.00866892 0.122807 0.3131 0.0723367 0.801175 0.148251 -0.231672 -1.99843 -0.060774 -0.95535 -0.130668 -3.37811 -0.67038 -1.88517 -0.898882 -1.42315 0.052178 -0.0892341 -0.0133763 -0.0396548 -0.307923 -0.0394457 -0.0252072 0.843905 3.99493 0.551034 1.33703 2.31615 1.30678 0.35991 -3.91179 -6.68293 -1.97419 -1.98132 -17.0872 -1.88591 -1.11741 -6.84197 -39.3551 -1.97588 -14.3829 -18.8336 -14.7643 -0.439746 0.598781 3.74704 0.00300382 0.00962616 -0.0534159 -0.102238 0.925017 -0.443712 0.0558795 0.0324314 0.0298054 0.0562272 0.026145 0.423361 -0.0703342 0.184751 0.00164314 0.151806 2.29911 -0.901442 0.69644 -1.16875 0.388804 -4.00037 1.41471 -1.22545 0.998727 -0.873817 -63.0148 -0.0929854 -20.5667 0.272006 -12.4226 0.744192 0.282842 0.345895 0.0923927 0.489918 0.107811 0.179056 13.4841 -1.46333 5.40993 -0.420384 0.0392411 -0.451585 2.40318 -73.7382 19.0247 -23.1082 6.60914 24.6861 6.07523 -6.72694 -117.764 26.5581 -37.4493 10.5328 18.6928 10.9263 -11.4065 8.7129 57.929 0.00375702 0.0113694 -0.0539743 -0.09748 0.895826 -0.430125 0.0615887 0.031554 0.0314155 0.0546933 0.0269083 0.453538 -0.0683151 0.193625 0.00164173 0.156011 2.27851 -0.875865 0.691564 -1.13562 0.386762 -3.8511 1.37628 -1.17842 0.971651 -0.841503 -61.1381 -0.0902959 -19.9531 0.26455 -12.052 0.786544 0.27519 0.357448 0.089901 0.476552 0.104891 0.181239 13.9843 -1.42132 5.55178 -0.408271 0.0390737 -0.438599 2.43417 -72.6063 18.4849 -22.7728 6.42171 23.9863 5.90282 -6.64296 -113.734 25.8377 -36.1506 10.2468 18.1869 10.6289 -10.9996 9.01788 59.479 0.0016631 0.00486996 -0.0246554 -0.0514435 0.436229 -0.203596 0.0307132 0.0375139 0.00815913 0.0290443 0.00703981 0.2139 -0.0244784 0.0484833 -0.0739248 0.0253704 1.0619 -0.519329 0.392789 -0.400285 0.23006 -2.01309 0.684861 -0.752019 1.42549 -0.483965 -29.716 -0.991416 -9.03721 -0.767581 -5.29094 0.40812 0.326497 0.118373 0.122681 0.253111 0.115201 0.0276846 6.80995 -0.508428 1.79556 -0.1185 -1.54129 -0.121823 0.288268 -34.065 10.9817 -12.1913 3.24153 8.42802 3.5614 -4.61575 -59.2637 12.8328 -21.5064 6.91451 27.5477 6.20323 -8.32265 4.77304 30.3297 0.00202903 0.00572517 -0.0249769 -0.0490695 0.422394 -0.197322 0.0334367 0.0364785 0.00913507 0.028251 0.00757944 0.228617 -0.0237686 0.0540461 -0.0718326 0.0288259 1.05373 -0.504622 0.388995 -0.388881 0.227976 -1.93836 0.666268 -0.724695 1.38601 -0.466548 -28.8286 -0.96361 -8.7656 -0.746005 -5.13157 0.427823 0.317486 0.125521 0.119293 0.246197 0.112024 0.0304548 7.05167 -0.493682 1.8898 -0.115014 -1.49766 -0.118244 0.32862 -33.5707 10.6707 -12.0035 3.1496 8.18784 3.46054 -4.53792 -57.2434 12.4849 -20.781 6.7253 26.7849 6.03374 -8.04652 4.90983 31.0431 -0.0881639 -0.124667 -0.451525 0.964022 0.142487 -0.136475 -1.54384 0.102323 -0.501413 0.0436668 -0.238059 -5.27629 -0.000191035 -1.61919 0.1077 -0.863475 19.1744 1.20041 6.57279 0.8479 3.77571 37.8369 -3.47533 13.1043 -2.14799 8.24965 -9.90042 1.18278 -2.53892 1.24357 -0.962501 -20.1701 0.860222 -6.62737 0.270928 0.341456 0.286315 -2.15812 -166.002 -0.0696217 -52.4683 0.177603 2.18986 0.0197031 -15.6601 -612.227 -27.1292 -208.098 -8.77236 -19.9103 -8.91741 -72.0231 1115 -56.4518 384.352 -25.3603 -33.3166 -20.1224 137.183 -233.936 -1076.71 -0.0884223 -0.127732 -0.432189 0.930853 0.1492 -0.136436 -1.5243 0.0993568 -0.495335 0.0423111 -0.236263 -5.26544 -0.000346675 -1.61961 0.104538 -0.866839 18.4948 1.16571 6.34108 0.822867 3.64115 36.656 -3.38188 12.6959 -2.09075 7.99307 -9.98806 1.14937 -2.59035 1.20822 -1.00962 -19.8111 0.835257 -6.51096 0.263029 0.330739 0.277972 -2.12112 -164.212 -0.071034 -51.9545 0.171521 2.1255 0.0180458 -15.5417 -592.042 -26.3464 -201.255 -8.51906 -19.3252 -8.66026 -69.666 1081.39 -54.947 372.775 -24.6794 -32.4407 -19.5868 133.056 -229.173 -1056.89 -0.0999005 -0.139109 -0.556729 1.02855 0.821572 -0.423713 -1.74726 0.102194 -0.610285 0.0719433 -0.383258 -5.87654 0.0627256 -2.25615 0.159342 -1.50564 23.6619 0.599679 8.20841 0.112777 4.97232 40.3765 1.4327 12.6216 1.01289 7.90292 -56.1956 1.98406 -18.591 1.44286 -11.0288 -22.8187 0.85536 -7.86943 0.286684 0.582163 0.297541 -2.7801 -184.774 1.23693 -67.8545 0.530866 3.2617 0.471761 -26.7572 -755.722 -14.689 -258.946 -5.39193 -4.67484 -4.74028 -91.0304 1189.91 40.8207 383.394 6.85793 29.4143 11.3592 118.039 -264.602 -1210.51 -0.099716 -0.141495 -0.534727 0.993838 0.808819 -0.415471 -1.72103 0.0992357 -0.600825 0.0698013 -0.377193 -5.84315 0.0608148 -2.23681 0.154741 -1.48987 22.8626 0.581849 7.93288 0.108384 4.80546 39.1295 1.38887 12.2284 0.981732 7.65713 -54.9714 1.92823 -18.1878 1.40195 -10.791 -22.3769 0.830568 -7.71533 0.278357 0.564753 0.288898 -2.7247 -182.339 1.19907 -66.8698 0.514937 3.16745 0.45749 -26.3147 -731.646 -14.2555 -250.722 -5.23362 -4.51762 -4.60042 -88.1553 1154.3 39.6045 371.878 6.63778 28.5357 11.0143 114.461 -258.906 -1186.51 -0.0944044 -0.132916 -0.498909 1.00593 0.433968 -0.280237 -1.65249 0.0836761 -0.461664 0.0205677 -0.25707 -5.62204 0.0690255 -1.76639 -0.0447727 -1.01469 21.1929 0.92685 6.82418 0.477124 3.98125 39.4834 0.54341 12.2658 0.105582 7.88767 -29.7782 1.06722 -10.5526 0.873762 -6.45719 -21.5868 0.696222 -6.44098 0.232268 0.138134 0.245481 -1.64067 -176.846 1.37157 -56.7532 0.542403 -0.99807 0.483505 -17.4666 -676.744 -21.462 -220.638 -7.1701 -12.2021 -7.25546 -70.3792 1163.54 23.0588 373.391 1.13731 11.3685 6.31039 114.605 -250.351 -1150.28 -0.0945368 -0.135867 -0.478127 0.97148 0.43271 -0.276239 -1.63033 0.0812304 -0.456841 0.0198565 -0.254829 -5.60396 0.0669286 -1.7635 -0.0436668 -1.01431 20.4543 0.899793 6.58457 0.462451 3.84043 38.2542 0.524248 11.8801 0.0996633 7.64077 -29.3157 1.03705 -10.3818 0.848758 -6.35176 -21.1918 0.675835 -6.33102 0.225446 0.133091 0.238276 -1.61859 -174.803 1.32974 -56.1365 0.526085 -0.973208 0.468839 -17.3034 -654.698 -20.8375 -213.426 -6.96153 -11.8324 -7.04472 -68.0621 1128.53 22.3355 362.106 1.07562 10.992 6.1052 111.106 -245.16 -1128.59 0.338223 -1.7076 -2.79607 1.67916 4.98374 2.24796 5.88819 0.661697 2.18063 0.938228 1.64735 -71.2523 0.244435 -22.8976 0.208054 -13.7098 119.256 -2.37354 39.7259 -2.07408 24.0724 66.0722 4.16614 27.8347 1.42971 20.6019 -339.634 -0.768868 -110.173 -0.761927 -65.1565 76.78 5.85723 27.5572 2.35356 8.29444 2.34814 10.5625 -2231.24 4.23056 -726.581 0.606943 3.55599 0.833109 -230.943 -3813.3 40.937 -1271.53 14.1518 32.7176 12.2354 -423.972 1948.7 102.655 769.058 44.9738 43.693 40.1641 338.86 889.649 -2804.53 0.331394 -1.65342 -2.72425 1.63812 4.83381 2.18868 5.74625 0.643264 2.12728 0.912082 1.60593 -69.1242 0.237746 -22.212 0.202368 -13.2992 116.054 -2.30602 38.6596 -2.01475 23.4262 64.3394 4.05322 27.0953 1.39249 20.0497 -329.769 -0.747066 -106.969 -0.74008 -63.26 74.8293 5.69405 26.8525 2.28795 8.06328 2.2827 10.2894 -2165.99 4.11535 -705.308 0.59102 3.45935 0.810849 -224.165 -3709.45 39.7682 -1236.91 13.7481 31.7748 11.8855 -412.428 1896.44 99.8544 748.31 43.7427 42.5248 39.0664 329.646 866.468 -2715.98 -0.591208 1.66786 0.566395 -5.0818 -6.67637 2.18211 -10.2327 -0.765072 -3.97122 -0.748682 -2.95444 69.8875 -1.15571 22.5334 -0.784046 13.1615 -23.9061 -1.38631 -8.41593 -0.382659 -4.46931 -199.578 1.50196 -67.8896 -0.934281 -43.8514 455.83 0.481751 144.724 1.8527 84.9121 -133.172 -6.83448 -49.3808 -2.43148 -6.75235 -2.61238 -19.7943 2191.57 -23.2739 715.242 -7.5334 -15.5963 -7.46088 228.359 761.741 31.4608 263.641 17.6296 10.4342 12.923 94.4135 -5882.51 -33.0772 -2003.54 -6.56776 -65.3663 -15.2218 -696.021 -1541.56 829.144 -0.56571 1.64265 0.528597 -4.91926 -6.52449 2.1334 -9.86846 -0.743317 -3.8339 -0.72728 -2.85573 68.3792 -1.12282 22.0524 -0.761613 12.8832 -22.7691 -1.34394 -8.02404 -0.367719 -4.24968 -193.592 1.4726 -65.8526 -0.898578 -42.5396 444.261 0.469173 141.073 1.80254 82.777 -128.768 -6.64022 -47.7711 -2.36236 -6.55947 -2.53816 -19.1631 2139.57 -22.6111 698.345 -7.31879 -15.1496 -7.24831 223.013 730.445 30.5041 252.929 17.1109 10.052 12.5368 90.6546 -5709.96 -31.9011 -1944.77 -6.2877 -63.3482 -14.7038 -675.595 -1492.53 839.8 -0.572767 1.4069 0.950293 -1.92166 -1.80164 -1.42511 -9.958 -1.32019 -3.63784 -0.989855 -2.63805 58.7243 -1.51242 18.4732 -1.095 10.9089 -40.5452 0.265665 -12.7537 3.65382 -6.46076 -75.5784 -1.95445 -30.339 -3.22531 -18.8193 122.746 2.60492 31.9313 0.7269 17.4031 -129.791 -11.6528 -46.1503 -4.44054 -8.84194 -4.35363 -17.3923 1839.13 -30.8634 590.577 -9.67311 -22.2166 -9.70505 182.083 1296.62 -2.38002 416.314 -2.00359 -73.9671 1.41165 128.046 -2228.72 -62.1576 -850.094 -46.3776 -81.2228 -41.2372 -363.124 -1503.55 86.5198 -0.558159 1.36406 0.927195 -1.87109 -1.74556 -1.38718 -9.69157 -1.28327 -3.54014 -0.962204 -2.56673 57.0078 -1.47015 17.9318 -1.06441 10.5889 -39.4847 0.257657 -12.4215 3.55082 -6.29496 -73.5255 -1.90175 -29.5111 -3.13652 -18.3057 119.117 2.53183 30.9727 0.706267 16.8768 -126.264 -11.3269 -44.8942 -4.31635 -8.59493 -4.23188 -16.9175 1786.12 -30.0009 573.536 -9.4028 -21.596 -9.43385 176.816 1261.9 -2.30125 405.189 -1.94347 -71.8813 1.37601 124.639 -2167.55 -60.4569 -826.715 -45.0942 -78.9782 -40.097 -353.104 -1462.38 78.6699 0.246193 0.0500169 1.53839 0.745478 -0.568361 -1.25779 4.26234 0.23153 1.38343 0.0857783 0.799326 2.00115 0.0519929 0.624114 0.208788 0.352607 -65.6671 3.03751 -22.2176 2.15563 -13.1899 29.229 -3.8017 8.17733 -2.01826 4.68439 38.5191 0.574624 11.814 0.14072 6.61648 55.4769 2.08973 18.2188 0.738338 0.848632 0.721045 5.88125 61.7677 1.10926 19.7101 0.320756 4.38132 0.280755 6.06181 2100.32 -59.4204 707.654 -20.1844 -39.6125 -20.1872 240.958 861.041 -65.5749 258.564 -26.781 -32.7995 -25.0188 65.4735 642.216 2003.21 0.235847 0.0403198 1.50378 0.716792 -0.5389 -1.22735 4.11299 0.224919 1.33461 0.0832079 0.770776 1.77185 0.0503331 0.548733 0.202757 0.307876 -64.0086 2.95108 -21.6557 2.09363 -12.8569 28.257 -3.70014 7.89592 -1.96542 4.52088 36.9787 0.55818 11.3281 0.136114 6.33745 53.6628 2.0301 17.6211 0.717267 0.823406 0.700441 5.68688 56.4198 1.07394 17.949 0.31037 4.25478 0.271494 5.4869 2045.35 -57.7272 689.122 -19.6095 -38.4685 -19.6124 234.641 833.911 -63.8349 250.293 -26.0681 -31.9534 -24.3536 63.2796 621.968 1934.03 0.158396 0.0417333 0.927154 0.312934 0.516353 -1.11696 2.74608 0.0497735 0.962345 0.0394303 0.657727 1.70833 0.193488 0.968986 0.116849 0.815448 -39.5571 0.924991 -13.4799 1.06511 -7.986 12.2716 1.44503 3.75003 0.844752 2.22694 -35.2996 0.326088 -11.0864 0.485952 -6.45724 35.7583 0.482939 12.3605 0.145442 0.409284 0.154834 4.36119 53.1503 4.06116 26.0758 1.39608 2.45871 1.42444 14.2128 1265.01 -16.5123 428.267 -5.77372 -18.8892 -6.117 147.133 361.521 32.2475 114.791 10.2737 19.4905 10.129 34.7786 414.044 1323.88 0.152597 0.0372877 0.904534 0.301086 0.507242 -1.08757 2.65734 0.0483293 0.931415 0.0382597 0.636873 1.59206 0.187989 0.91898 0.113504 0.778845 -38.5206 0.898546 -13.1262 1.03464 -7.77675 11.8673 1.40262 3.62431 0.81964 2.15181 -34.4935 0.316817 -10.8372 0.47208 -6.31343 34.6541 0.468978 11.9798 0.141214 0.397245 0.150336 4.22734 50.2329 3.94575 24.8679 1.35643 2.38834 1.38399 13.6548 1231.1 -16.0384 416.781 -5.60822 -18.3464 -5.94199 143.183 350.205 31.3063 111.169 9.97132 18.9161 9.83134 33.6623 401.555 1281.64 0.208258 0.0556359 1.23197 0.480582 0.0792 -1.15422 3.60989 0.0975323 1.07663 0.0749573 0.638827 2.27437 0.144524 0.702034 -0.0447035 0.291086 -52.5654 1.49552 -17.6957 1.4088 -10.4658 18.8494 0.34031 5.90836 -0.2473 3.04645 -5.53164 0.466484 -1.78121 0.510353 -1.67389 47.0037 0.913724 14.6107 0.252276 0.738897 0.268111 4.14131 70.7286 3.04541 22.4253 1.11691 -0.908888 1.05584 6.66698 1681.04 -27.6188 564.489 -10.4745 -24.9604 -10.0709 191.057 555.337 12.5939 179.246 6.98397 -0.42772 3.4135 54.6354 544.237 1742.2 0.200488 0.0494205 1.20222 0.46274 0.0845852 -1.12459 3.49197 0.0947294 1.04082 0.0727638 0.617477 2.11342 0.140362 0.649869 -0.0435548 0.263367 -51.1946 1.45287 -17.234 1.36843 -10.1932 18.2353 0.328027 5.71348 -0.242441 2.94299 -5.63593 0.453223 -1.81837 0.495687 -1.67963 45.5412 0.887514 14.1524 0.24499 0.717385 0.260372 4.00869 66.7168 2.95774 21.1184 1.08484 -0.885591 1.02549 6.25283 1636.12 -26.8289 549.402 -10.1757 -24.2419 -9.78361 185.948 538.091 12.1871 173.648 6.76755 -0.45637 3.29803 52.9031 527.726 1686.07 0.0692846 0.0455313 0.597822 0.504805 -0.58507 -0.669617 1.19487 -0.112264 0.426992 0.0617766 0.254573 1.85002 1.02441 0.565448 0.643006 0.376168 -25.5366 -1.47925 -8.63902 0.842579 -5.44574 19.7996 12.3777 5.98035 8.16788 3.34244 39.7549 3.2911 13.3463 3.6282 8.14487 15.5316 -0.953406 5.44079 -0.416096 0.565562 -0.350404 1.99488 57.4118 21.4148 18.084 7.21331 13.4478 7.21419 5.30814 816.967 33.5969 275.237 9.93484 -15.4944 10.7543 93.6044 583.333 249.504 183.843 91.0732 165.208 85.4363 53.0301 179.68 656.807 0.0653158 0.0393798 0.586057 0.486078 -0.560724 -0.653679 1.14378 -0.109195 0.409111 0.0599478 0.243821 1.69638 0.995599 0.515579 0.624891 0.345146 -24.9275 -1.43863 -8.43253 0.818025 -5.31467 19.1549 12.0282 5.78206 7.93698 3.22984 38.3702 3.19873 12.8814 3.5262 7.86168 14.9435 -0.927357 5.23697 -0.404675 0.548865 -0.340833 1.92157 53.6774 20.8126 16.8668 7.01048 13.069 7.01134 4.92135 796.349 32.6732 268.284 9.6623 -15.04 10.4586 91.236 565.223 242.46 178.089 88.5009 160.539 83.0229 51.3332 173.318 630.728 -0.00193512 -0.00168309 -0.0141103 0.0259988 -0.00879291 0.00621459 -0.0336307 -0.0846767 0.00425928 -0.121893 0.0144068 -0.0703454 0.131725 -0.0752478 0.0640806 -0.0519299 0.601414 0.336556 0.244855 0.815072 0.101476 1.02204 2.41936 -0.256406 1.3916 -0.336273 0.599407 0.0244369 0.164855 0.0517927 0.0620496 -0.438281 -0.736239 -0.0121082 -0.234146 -1.05975 -0.263222 0.084857 -2.20405 2.74995 -1.81705 0.816927 1.33742 0.830367 -1.29934 -19.2264 -7.22166 -7.35972 -2.39519 -17.4295 -2.24334 -3.10967 30.1341 47.8769 -1.61036 17.1921 27.5948 17.522 -8.49492 -5.07691 -19.9791 -0.00188286 -0.00164061 -0.0137104 0.0252663 -0.00853907 0.00603787 -0.0327057 -0.0823054 0.00413435 -0.11848 0.0139999 -0.0684725 0.128036 -0.0731729 0.0622859 -0.0504952 0.584471 0.32713 0.237964 0.792245 0.0986136 0.993334 2.35161 -0.249255 1.35263 -0.326874 0.582362 0.0237523 0.160151 0.0503419 0.0602594 -0.426154 -0.715622 -0.0118182 -0.227589 -1.03007 -0.255851 0.0824639 -2.14435 2.67293 -1.76684 0.794048 1.29996 0.807112 -1.26318 -18.6858 -7.0194 -7.15289 -2.32811 -16.9414 -2.18051 -3.02234 29.2885 46.5361 -1.56584 16.7107 26.822 17.0313 -8.25723 -4.936 -19.4269 -0.0215845 -0.0188186 -0.159522 0.293624 -0.0957399 0.0647133 -0.375252 -0.0906334 -0.103013 -0.0678445 -0.00725481 -0.787292 0.0267826 -0.28518 0.253393 -0.0433433 6.79841 0.259454 2.23067 0.190527 1.26825 11.542 1.26702 3.53142 1.37258 1.93937 6.52445 1.36265 2.24474 0.782365 1.74136 -4.89093 -0.794292 -1.44308 -0.287219 -0.598536 -0.274809 -0.343593 -24.6753 0.549619 -8.70738 0.0674517 5.28286 0.0738525 -3.2236 -217.327 -6.07945 -71.7429 -1.71959 -4.71505 -2.00595 -23.4394 340.3 28.5286 108.144 13.4095 29.7008 11.3429 31.7533 -56.6582 -223.164 -0.0210316 -0.0184157 -0.154928 0.285284 -0.0928561 0.0628294 -0.365192 -0.0880971 -0.100279 -0.065947 -0.00714388 -0.767836 0.0260295 -0.27806 0.246294 -0.042651 6.60532 0.252167 2.1673 0.185167 1.23219 11.2165 1.23146 3.43174 1.33409 1.88457 6.33483 1.32449 2.17955 0.760446 1.69119 -4.75786 -0.772065 -1.40398 -0.279182 -0.581796 -0.267119 -0.334414 -24.0384 0.534163 -8.48162 0.0655417 5.13486 0.0717633 -3.13939 -211.184 -5.90876 -69.7145 -1.67129 -4.58249 -1.94963 -22.7765 330.725 27.7282 105.1 13.0334 28.8679 11.0247 30.8587 -55.1054 -217.11 -0.641628 1.31759 0.357178 -0.598178 -1.37474 -2.15841 -11.156 -0.808342 -4.09626 -0.937497 -2.71475 54.9851 -1.44195 17.6765 -1.22057 10.7197 -15.2724 1.05694 -4.83236 0.868523 -2.54838 -23.5563 -4.74326 -10.603 -3.58883 -7.72982 93.6143 0.386439 29.1596 0.0968993 17.2114 -145.409 -7.22829 -51.884 -2.76563 -8.4163 -2.83494 -19.6797 1721.91 -29.4377 560.858 -9.10751 -24.8804 -9.18523 178.315 488.757 -21.2876 157.537 -6.14153 -17.036 -5.92695 48.8451 -694.945 -100.644 -287.604 -43.0151 -76.1063 -41.1276 -135.893 -1684.49 -718.807 -0.625444 1.2764 0.351555 -0.585465 -1.32923 -2.10044 -10.8591 -0.785771 -3.98676 -0.91133 -2.64192 53.3556 -1.40167 17.1515 -1.18649 10.4015 -14.9381 1.02663 -4.72821 0.843357 -2.49587 -22.976 -4.61297 -10.3332 -3.49023 -7.53007 90.7538 0.375435 28.2628 0.0938418 16.6809 -141.471 -7.02643 -50.4763 -2.68838 -8.18136 -2.75576 -19.1439 1671.81 -28.6155 544.526 -8.85318 -24.1857 -8.92872 173.112 477.059 -20.6764 153.79 -5.96454 -16.541 -5.75611 47.6998 -677.044 -97.8758 -280.082 -41.8297 -74.0124 -39.9941 -132.273 -1638.49 -705.44 0.581276 -1.18968 -0.333337 0.5277 1.37058 1.9002 10.1075 0.554657 3.91934 0.611296 2.7483 -49.6425 1.26765 -15.636 0.898591 -9.26503 14.2566 -2.2174 4.54618 -1.45166 2.23223 20.786 4.12391 9.5496 3.66115 6.81067 -93.3299 -0.367356 -29.6943 -0.285834 -17.2773 131.745 5.00509 48.8163 1.96976 5.55693 2.02294 19.6104 -1554.55 25.8634 -499.603 8.05443 18.2157 8.08954 -154.382 -456.285 46.1027 -147.823 13.9735 29.5622 14.1838 -46.3475 613.265 87.6004 257.602 39.8335 76.8748 37.9205 123.098 1526.23 664.777 0.566797 -1.15204 -0.328418 0.516994 1.32513 1.84948 9.84004 0.539191 3.81483 0.594265 2.67455 -48.1619 1.23226 -15.168 0.873522 -8.98739 13.9514 -2.15459 4.4503 -1.41016 2.18873 20.2839 4.01098 9.3095 3.56054 6.6368 -90.4755 -0.356884 -28.7819 -0.277483 -16.7446 128.192 4.8655 47.4949 1.91481 5.40208 1.9665 19.0767 -1509.13 25.1414 -484.981 7.8296 17.7076 7.86372 -149.847 -445.512 44.7964 -144.353 13.5771 28.7162 13.7817 -45.274 597.665 85.1974 250.925 38.7374 74.7597 36.877 119.838 1484.67 652.979 0.743797 -1.53856 -0.395081 0.743428 1.2916 2.61506 12.9305 0.771138 4.62909 0.785418 3.26175 -64.2178 1.56535 -20.7235 1.22085 -12.3956 16.8843 -1.6679 5.22969 -2.03002 2.96739 29.2634 5.98108 12.2394 4.54929 8.54591 -87.9554 -1.12917 -26.3507 -0.12092 -15.4139 168.53 6.93779 59.1027 2.60685 7.13834 2.68169 21.7082 -2011.15 31.9012 -656.721 9.98501 24.7839 10.0529 -209.954 -540.249 34.1789 -171.732 9.74968 41.6363 9.6475 -51.8489 863.184 126.766 338.911 59.4848 96.3302 55.1975 150.089 1952.3 795.615 0.724611 -1.49152 -0.388051 0.726329 1.24898 2.54411 12.5827 0.749603 4.50426 0.763503 3.17334 -62.3368 1.52161 -20.1156 1.18675 -12.0319 16.4975 -1.62053 5.11196 -1.9724 2.90166 28.517 5.81592 11.9216 4.42365 8.32198 -85.2722 -1.09738 -25.5388 -0.117217 -14.9375 163.935 6.74403 57.4892 2.53403 6.93913 2.60678 21.1144 -1953.11 31.0099 -637.754 9.70605 24.0916 9.772 -203.881 -526.952 33.2078 -167.535 9.47204 40.4538 9.37286 -50.6019 840.448 123.262 329.911 57.8367 93.667 53.6686 146.057 1898.7 779.563 -0.00212822 -0.00192208 -0.0155308 0.0318022 -0.00972865 0.00550276 -0.0370089 0.0263759 -0.00892815 0.083973 -0.0204879 -0.0804598 -0.34679 -0.0125261 -0.0397587 -0.0127606 0.661828 -0.135334 0.253487 -0.561248 0.208202 1.25007 -3.33478 0.274133 -1.32545 0.184359 0.662855 0.967087 0.0187628 0.739521 0.047305 -0.482403 0.228455 -0.131638 0.0997941 0.728603 0.0939937 -0.0297253 -2.52227 -7.24302 -0.542995 -2.4266 -0.831175 -2.30059 0.0313151 -21.1563 2.83086 -7.75831 0.932231 11.8982 0.824221 -3.06404 36.8564 -65.1574 9.583 -24.3705 -25.759 -23.3313 1.67844 -5.58856 -22.2257 -0.00207579 -0.00188547 -0.0150783 0.0308954 -0.00942809 0.00533872 -0.0360347 0.025637 -0.00869904 0.081621 -0.019927 -0.0785661 -0.337079 -0.0122954 -0.0386457 -0.0124756 0.642919 -0.131547 0.246263 -0.545534 0.202296 1.21475 -3.2414 0.266348 -1.28834 0.179129 0.643334 0.940003 0.0179156 0.718809 0.0457857 -0.469434 0.222055 -0.128133 0.0969986 0.708196 0.0913606 -0.0289544 -2.45914 -7.04019 -0.530298 -2.35864 -0.807906 -2.23616 0.0295974 -20.5559 2.75165 -7.53837 0.906144 11.5651 0.801159 -2.97734 35.818 -63.3329 9.31249 -23.6881 -25.0378 -22.678 1.63068 -5.43675 -21.6304 0.0380246 0.0277485 0.331612 0.253418 -0.362821 -0.348622 0.655912 0.308297 0.175263 0.025361 0.102176 1.13145 -0.383457 0.440938 -0.328566 0.264551 -14.1639 3.71447 -4.92966 0.517963 -3.10108 9.93822 -9.60459 4.13971 -5.27027 2.3502 24.6654 0.020488 8.57019 -1.3473 4.9271 8.52657 2.6903 2.4732 0.857011 0.23618 0.896408 0.576418 35.1552 -7.99419 13.0606 -2.34691 -6.84922 -2.50937 5.21762 453.12 -78.0187 155.598 -26.5475 -9.67307 -26.5932 54.8773 292.785 -185.679 114.641 -72.3452 -101.257 -61.7541 50.747 98.645 369.36 0.0358798 0.0243754 0.324974 0.243877 -0.348423 -0.340357 0.628161 0.299623 0.167202 0.0245981 0.0973857 1.04555 -0.372782 0.410472 -0.319422 0.246236 -13.8237 3.61001 -4.81047 0.502948 -3.02565 9.61187 -9.33715 4.00738 -5.12383 2.27427 23.8302 0.0198039 8.28167 -1.30977 4.75979 8.20628 2.61461 2.37655 0.832887 0.229109 0.871176 0.550994 33.0385 -7.77165 12.3165 -2.28162 -6.65861 -2.43954 4.94472 441.634 -75.8247 151.643 -25.8011 -9.39131 -25.8455 53.4751 283.642 -180.509 111.108 -70.3308 -98.4444 -60.0358 49.2131 95.1745 354.925 -0.0301556 -0.0276604 -0.225505 0.461016 -0.127659 0.0607898 -0.524451 -0.0941739 -0.12647 -0.0745179 -0.0500107 -1.15818 0.0464657 -0.21292 0.035307 -0.155372 9.60935 0.128767 3.13989 0.188961 1.81611 18.1212 1.07761 6.1182 0.746947 3.22349 8.69654 1.43722 3.50968 0.964471 2.15795 -6.83636 -0.827807 -1.86508 -0.310568 -0.660152 -0.282555 -0.351517 -36.3101 0.956088 -8.49827 0.230094 0.72445 0.253954 -0.467407 -307.174 -3.52131 -101.123 -1.14424 -4.95211 -1.23296 -32.89 534.272 26.8709 181.065 12.4957 18.9537 10.655 62.8469 -79.1994 -316.343 -0.0294258 -0.0271615 -0.218908 0.447845 -0.123634 0.0589283 -0.510761 -0.0915408 -0.123263 -0.0724367 -0.048815 -1.13151 0.0451576 -0.208882 0.0343121 -0.15218 9.33425 0.125115 3.04995 0.183615 1.76404 17.6087 1.04727 5.94512 0.725907 3.13215 8.43765 1.39696 3.40624 0.93744 2.0944 -6.65356 -0.804661 -1.81576 -0.301884 -0.641713 -0.274655 -0.342659 -35.4135 0.929171 -8.30047 0.223604 0.704034 0.246796 -0.467784 -298.444 -3.42173 -98.2487 -1.11187 -4.81228 -1.19812 -31.9546 519.21 26.1152 175.96 12.1446 18.4205 10.3554 61.0749 -77.0567 -307.918 0.0920054 0.13012 0.47382 -0.993237 -0.26301 0.224167 1.61097 -0.0156702 0.484438 -0.021948 0.293795 5.50623 0.143833 1.76097 0.0437682 1.06379 -20.1225 -0.770865 -6.81709 -0.589282 -3.99771 -38.9835 1.82297 -11.9549 0.345409 -7.50742 18.1241 0.85049 7.32859 -0.788355 4.42988 21.0465 -0.106192 6.57847 -0.026169 -0.151132 -0.054601 1.9023 173.228 3.07216 56.2392 0.920851 0.975822 0.948382 17.7994 642.511 18.0508 216.672 5.77611 14.4894 5.79927 73.738 -1148.79 23.613 -365.601 7.1688 -2.38561 8.12137 -108.871 244.098 1123.51 0.0922432 0.133241 0.453647 -0.959054 -0.266689 0.221793 1.59031 -0.0151276 0.479089 -0.0211962 0.290594 5.49331 0.139972 1.75887 0.0426925 1.06243 -19.4118 -0.74816 -6.57701 -0.57145 -3.85602 -37.7666 1.77592 -11.5774 0.338739 -7.27082 17.9931 0.826959 7.24979 -0.765735 4.38226 20.6695 -0.102316 6.46563 -0.0251146 -0.145708 -0.0527369 1.87321 171.327 2.98959 55.6503 0.896206 0.951625 0.922964 17.6314 621.382 17.5215 209.556 5.60648 14.0553 5.6292 71.3221 -1114.16 23.0303 -354.522 6.9983 -2.25979 7.9228 -105.528 239.107 1102.71 -0.10361 -0.14218 -0.606956 1.02895 1.14739 -0.524567 -1.81072 0.0282349 -0.625083 0.0535592 -0.40105 -5.99911 -0.247081 -2.28392 -0.0167688 -1.46193 25.8088 0.234112 8.84995 0.115921 5.39175 40.3971 -3.5828 12.7016 -1.13325 8.31526 -78.396 -2.08163 -26.0204 0.228751 -15.2556 -23.6413 0.211696 -8.08918 0.0811889 0.420931 0.0929777 -2.80293 -188.554 -5.2342 -68.8422 -1.76527 -0.417334 -1.76954 -26.9224 -824.421 -7.07178 -280.285 -2.93818 -4.9491 -1.96967 -96.9842 1190.56 -57.758 385.055 -18.6191 -12.765 -20.6514 118.322 -274.106 -1247 -0.103097 -0.143941 -0.584097 0.994731 1.12463 -0.513191 -1.78076 0.0273561 -0.614554 0.0519429 -0.394086 -5.95104 -0.240303 -2.26004 -0.0164265 -1.44511 24.9611 0.226608 8.56037 0.111546 5.21551 39.1596 -3.48586 12.3097 -1.10406 8.06001 -76.5202 -2.02358 -25.399 0.221885 -14.8932 -23.1596 0.205002 -7.92325 0.0786423 0.408132 0.0900895 -2.74497 -185.778 -5.09057 -67.7513 -1.71681 -0.408305 -1.72095 -26.4489 -798.671 -6.85353 -271.546 -2.84922 -4.78645 -1.90801 -93.9703 1155.13 -56.2073 373.558 -18.1233 -12.4576 -20.0976 114.759 -267.997 -1221.13 0.0859096 0.121717 0.433131 -0.948528 -0.0281697 0.0945256 1.5048 -0.0496396 0.444425 0.000672597 0.18355 5.1538 0.19204 1.50878 0.0254545 0.73906 -18.3896 -0.958974 -5.77799 -0.970316 -3.08257 -37.2272 5.65262 -13.238 2.34346 -8.6395 2.10771 1.00899 0.847384 -0.206062 0.0339128 19.6619 -0.40326 6.07548 -0.147479 0.0427897 -0.150324 1.69467 162.173 4.07452 49.7377 1.4071 0.589454 1.31738 13.7625 587.128 21.92 188.362 7.17678 22.4437 7.258 57.8706 -1097.02 99.4412 -384.931 35.4349 37.3027 35.0494 -140.779 228.053 1050.5 0.0862598 0.124934 0.41424 -0.915729 -0.0381967 0.0957014 1.4866 -0.0481478 0.440026 0.000788017 0.183333 5.14782 0.186825 1.51277 0.0248885 0.746198 -17.7305 -0.931025 -5.56803 -0.941841 -2.96712 -36.0621 5.49824 -12.8254 2.28077 -8.37174 2.41743 0.981013 0.947471 -0.199761 0.107819 19.3193 -0.391083 5.97525 -0.143034 0.0427577 -0.145786 1.6709 160.521 3.96381 49.3104 1.36882 0.576013 1.28161 13.7006 567.614 21.2828 182.06 6.96808 21.7874 7.04725 55.9063 -1063.89 96.7333 -373.329 34.4722 36.3158 34.0961 -136.549 223.473 1031.52 0.0130699 0.0222788 0.0226715 -0.230391 0.0321098 0.215989 0.231221 -0.02025 0.0655619 -0.0430066 0.0336942 0.954385 0.298203 0.294231 0.0723971 0.175454 -0.941515 0.379896 -0.30566 0.659376 -0.126602 -9.03616 1.66495 -2.86571 1.24694 -1.83968 -2.12572 -2.31785 -0.503036 -0.899233 -0.189583 3.03102 -0.171579 0.913158 -0.0752132 -0.367883 -0.0706653 0.240341 30.1451 6.23938 9.55827 2.08515 1.52271 1.9989 2.87058 29.8347 -8.02261 9.77816 -2.54591 -13.9651 -2.32151 3.14051 -266.22 29.8964 -86.5825 10.6668 22.3851 9.99506 -27.408 35.2128 174.667 0.0136423 0.0239107 0.0197343 -0.221816 0.0275279 0.211242 0.232898 -0.0196483 0.0664659 -0.0417565 0.0344268 0.974766 0.289907 0.301735 0.0704196 0.180018 -0.86608 0.36963 -0.280705 0.641353 -0.113141 -8.74137 1.61966 -2.77121 1.21302 -1.77937 -1.94063 -2.25284 -0.44679 -0.873869 -0.158786 3.01696 -0.166473 0.91139 -0.0729997 -0.357183 -0.0685747 0.241676 30.2847 6.0658 9.61938 2.02714 1.48111 1.94331 2.90036 27.9533 -7.80588 9.15491 -2.47724 -13.5834 -2.25905 2.93555 -257.944 29.0854 -83.8777 10.3781 21.7779 9.72477 -26.5424 34.842 173.33 0.00159111 0.00271914 0.00288922 -0.0281495 0.00239752 0.0266408 0.0281418 0.0647848 0.00498801 0.0652199 0.00962089 0.116438 -0.113945 0.0530653 -0.0669367 0.0450066 -0.120167 -1.10663 -0.0337075 -1.32744 -0.0425276 -1.10409 -1.25925 -0.0464172 -0.670174 -0.00933498 -0.155825 -0.0732943 -0.00349333 -0.991969 0.0848026 0.368875 0.563338 0.0851422 0.183202 0.567288 0.200391 0.00414541 3.67732 -2.37805 1.5245 -0.70343 -1.39652 -0.722901 0.697786 3.80982 23.5952 1.13561 8.04778 28.303 7.77251 0.278304 -32.5288 -25.0982 -4.60904 -8.83882 -13.4329 -7.79445 2.62979 4.28523 21.2768 0.00165928 0.00291399 0.00253173 -0.0271061 0.00188797 0.0260511 0.028333 0.0629747 0.00517749 0.0633989 0.00955282 0.118836 -0.110748 0.0534706 -0.0650561 0.0448847 -0.110907 -1.0756 -0.030794 -1.29021 -0.0401455 -1.06816 -1.22383 -0.0434052 -0.651286 -0.00801759 -0.136378 -0.0712302 0.0016691 -0.964168 0.0854896 0.367053 0.547598 0.0856174 0.178084 0.551449 0.194793 0.00499829 3.69252 -2.31132 1.52131 -0.683685 -1.35728 -0.702611 0.691479 3.5775 22.9335 1.06183 7.82209 27.5093 7.55453 0.256453 -31.5193 -24.3922 -4.44631 -8.59008 -13.0544 -7.57502 2.56791 4.23914 21.1081 0.00571469 0.0161669 -0.0261754 -0.0272869 0.220131 -0.0915801 0.102795 -0.0557188 0.0299014 -0.0409833 0.0149689 0.695472 0.0324843 0.208169 0.0822714 0.109489 1.13684 0.632576 0.431273 0.465384 0.271574 -1.05479 -0.829137 -0.411937 -1.38313 -0.295476 -14.9555 -0.0477762 -4.88982 0.0107223 -3.01998 1.35474 -0.48209 0.41495 -0.181427 -0.353448 -0.170835 0.114541 21.9967 0.687157 6.8448 0.173265 1.72601 0.17631 1.95597 -36.5689 -13.5758 -13.3145 -4.19062 -10.0302 -4.4057 -5.1784 -30.9238 -16.6234 -11.5767 -8.34487 -27.4318 -7.50023 -4.72295 15.7803 98.8441 0.00634986 0.0176257 -0.0273932 -0.0247235 0.210846 -0.0879124 0.106824 -0.0541291 0.0313859 -0.0397968 0.0159701 0.715914 0.0316215 0.215681 0.0800098 0.114454 1.14658 0.615176 0.433087 0.452727 0.272371 -0.989884 -0.804788 -0.388325 -1.34355 -0.279753 -14.4303 -0.046357 -4.71715 0.0105752 -2.91381 1.37682 -0.468334 0.4235 -0.176256 -0.343214 -0.165956 0.118168 22.2143 0.668893 6.93172 0.168736 1.67855 0.171695 1.99454 -36.431 -13.2023 -13.2377 -4.07548 -9.75733 -4.28448 -5.13253 -29.3626 -16.1357 -11.0152 -8.10263 -26.6469 -7.28203 -4.50766 15.8598 99.0888 -0.128178 -0.123442 -0.805951 0.452723 0.163561 0.432667 -2.23031 0.0103151 -0.656252 -0.0134601 -0.375437 -5.17449 -0.0589114 -1.63114 -0.108467 -0.904519 34.335 0.86675 11.7853 0.291953 6.92531 17.7812 -2.31146 5.39306 -1.43583 3.59686 -11.2024 0.0132659 -5.49662 -0.692407 -3.6129 -29.0775 0.0484154 -8.96192 -0.0114621 -0.171333 0.0413631 -2.52217 -162.285 -1.29401 -52.186 -0.276636 -2.32266 -0.36212 -16.1395 -1097.46 -21.2483 -373.359 -6.91399 -9.52589 -6.57711 -129.498 524.108 -39.8573 165.623 -13.3497 -24.0355 -13.4745 48.2233 -336.892 -1364.58 -0.125327 -0.121761 -0.781569 0.438374 0.161879 0.419526 -2.17427 0.00999902 -0.640031 -0.0131191 -0.366242 -5.06666 -0.0573052 -1.59785 -0.105469 -0.886648 33.3348 0.842183 11.4424 0.283428 6.72356 17.2504 -2.24778 5.23082 -1.39641 3.48921 -10.9875 0.012819 -5.37587 -0.673159 -3.53178 -28.319 0.0468229 -8.72968 -0.0112255 -0.166848 0.0401169 -2.45789 -158.514 -1.25868 -50.9833 -0.269189 -2.25844 -0.352279 -15.7743 -1065.91 -20.647 -362.628 -6.7183 -9.25169 -6.39091 -125.78 508.785 -38.7617 160.765 -12.9838 -23.3778 -13.1047 46.7957 -327.942 -1329.17 -0.163316 -0.145419 -1.13957 0.366391 1.35047 0.255507 -2.83574 -0.0252782 -0.956602 0.0697175 -0.538721 -6.06298 0.126949 -2.32859 0.134044 -1.46364 48.5866 -0.21334 16.6818 -0.446979 9.77166 14.4133 3.039 4.86786 1.75145 3.2122 -92.0527 -0.39003 -30.2718 -0.667797 -18.9358 -36.9448 -0.27187 -12.4476 -0.130127 0.53664 -0.0706279 -4.25241 -189.809 2.57678 -69.7488 0.905179 2.73217 0.885908 -27.392 -1553.41 0.616653 -528.57 -0.717001 4.84806 0.516765 -183.492 425.062 64.2642 144.085 25.6885 37.8273 23.4166 50.3789 -427.891 -1693.44 -0.158326 -0.140346 -1.10868 0.357073 1.31102 0.24893 -2.75271 -0.0245549 -0.928596 0.0677853 -0.522891 -5.87229 0.123419 -2.2564 0.130312 -1.41844 47.2477 -0.207201 16.2219 -0.434265 9.50241 14.0282 2.95448 4.73786 1.70285 3.12614 -89.4191 -0.379065 -29.4054 -0.649016 -18.3942 -35.8787 -0.264123 -12.0884 -0.126435 0.521788 -0.0686004 -4.12974 -184.057 2.50513 -67.6496 0.879999 2.65612 0.861268 -26.576 -1510.37 0.595862 -513.922 -0.698087 4.7081 0.501161 -178.406 413.523 62.4762 140.174 24.9736 36.7767 22.7651 49.0115 -415.636 -1644.44 0.125176 0.120496 0.785822 -0.448345 -0.105207 -0.452288 2.1782 -0.0505197 0.588713 0.00602925 0.344188 5.05177 -0.0724686 1.53076 0.112805 0.871439 -33.4766 -0.923593 -11.1786 -0.334976 -6.47647 -17.6088 0.111455 -5.40236 -0.192236 -3.58171 7.22443 0.273753 3.8776 0.870347 2.75263 28.3987 -0.398648 8.29918 -0.123268 0.105511 -0.16399 1.99897 158.444 -1.4511 49.6626 -0.548501 2.41189 -0.488287 14.4279 1070.02 22.3903 357.371 7.44542 10.3602 7.15847 119.76 -519.021 -3.33266 -165.227 3.98314 -7.92583 0.0643602 -49.8502 329.03 1332.62 0.122421 0.118927 0.761973 -0.43409 -0.105208 -0.43858 2.12373 -0.0490772 0.574418 0.00589697 0.33589 4.94799 -0.0703948 1.50049 0.109686 0.854617 -32.4998 -0.89743 -10.8525 -0.32524 -6.28716 -17.0822 0.109401 -5.23967 -0.186052 -3.47437 7.12256 0.266163 3.80274 0.846118 2.69593 27.6601 -0.387244 8.08581 -0.11973 0.102874 -0.159308 1.94945 154.794 -1.40954 48.5348 -0.532835 2.34519 -0.474308 14.1119 1039.22 21.757 347.084 7.23481 10.0625 6.95595 116.312 -503.83 -3.21837 -160.375 3.87967 -7.68813 0.0702588 -48.3758 320.308 1298.14 -10 -0.401262 0.417588 -1.18416 -1.72206 -1.24865 1.0756 -7.11579 -0.249799 -2.64573 -0.227697 -1.75316 18.0371 0.0780725 5.76475 0.107668 3.2454 44.6923 -1.71209 13.7618 -1.23431 6.78133 -65.496 0.792277 -22.7336 -1.4762 -14.8453 87.8353 0.00955666 30.479 -0.0994257 18.9041 -94.7867 -2.26002 -34.0832 -0.8319 -2.18467 -0.808778 -13.0215 582.235 1.69668 188.886 0.57303 2.61859 0.493191 59.6061 -1263.68 31.1324 -401.135 10.1253 20.9738 9.60092 -120.853 -1869.72 7.31762 -641.366 6.51292 -34.4417 3.17182 -225.364 -1122.76 -1851.45 -0.386512 0.414864 -1.15915 -1.66661 -1.22853 1.04994 -6.88653 -0.242848 -2.56169 -0.221234 -1.69809 17.7279 0.0759322 5.66863 0.104987 3.19373 43.6021 -1.66435 13.4302 -1.19938 6.62413 -63.5356 0.772221 -22.055 -1.43386 -14.4044 85.9113 0.010058 29.805 -0.0951994 18.4832 -91.8767 -2.19715 -33.0439 -0.808765 -2.12277 -0.78629 -12.6288 570.204 1.65016 185.022 0.55732 2.55256 0.47969 58.4127 -1231.48 30.264 -390.965 9.84272 20.3789 9.33288 -117.824 -1815.17 7.15059 -622.678 6.34473 -33.4603 3.09593 -218.812 -1089.14 -1785.26 -0.385231 0.398872 -1.13029 -1.63564 -1.29132 1.06419 -6.83209 -0.129123 -2.36207 -0.24572 -1.40346 17.2258 0.0928602 6.1555 -0.00992973 3.93484 42.6572 -0.37721 13.0427 -1.07913 6.6668 -62.2111 -1.16078 -21.1355 -2.71099 -13.619 90.8089 -1.70611 31.4945 -1.36611 20.0447 -91.0103 -1.18596 -31.1417 -0.448849 -2.33843 -0.427571 -10.927 556.013 2.01346 194.344 0.693611 0.0785972 0.654194 70.8072 -1206.12 6.03478 -381.12 0.932694 18.1543 0.950043 -113.542 -1775.96 -29.4767 -600.487 -5.8345 -57.6328 -8.91797 -205.571 -1078.04 -1785.19 -0.371201 0.396 -1.10619 -1.58317 -1.26893 1.03854 -6.61313 -0.125514 -2.28668 -0.238771 -1.35855 16.9246 0.0903095 6.0438 -0.00937995 3.86123 41.6122 -0.366418 12.7273 -1.04856 6.51048 -60.3528 -1.12696 -20.5048 -2.63461 -13.2143 88.7645 -1.65821 30.7798 -1.32696 19.5845 -88.2265 -1.15282 -30.191 -0.436318 -2.27239 -0.415635 -10.5947 544.4 1.95815 190.226 0.674556 0.0823339 0.636228 69.2696 -1175.3 5.8611 -371.433 0.904532 17.6385 0.921459 -110.692 -1724.22 -28.6288 -583.001 -5.66209 -56.0121 -8.66037 -199.59 -1045.86 -1721.97 0.357953 -0.368954 1.04241 1.49768 1.34393 -1.04698 6.34907 0.160605 2.26384 0.168014 1.44084 -15.9297 -0.143122 -5.39978 -0.21706 -3.23006 -39.3376 1.13989 -11.6311 1.21497 -5.75276 56.9662 0.103787 19.6458 1.72654 12.7752 -94.4702 1.09803 -32.3163 0.797749 -20.0988 84.5794 1.46303 29.5523 0.554338 1.63692 0.487232 10.7879 -514.133 -3.09175 -173.421 -1.06724 -4.93268 -1.04177 -59.0747 1112.23 -20.4869 343.98 -6.16365 -20.883 -6.13837 97.0018 1626.26 8.73135 555.432 0.0524587 38.383 2.35649 193.552 1001.89 1665.51 0.345085 -0.365924 1.01987 1.44989 1.31848 -1.02135 6.14709 0.15613 2.19239 0.163233 1.39564 -15.6432 -0.139179 -5.30191 -0.211298 -3.17168 -38.3681 1.10805 -11.3493 1.18073 -5.61833 55.2696 0.0994067 19.0619 1.67756 12.3972 -92.2681 1.06704 -31.5599 0.774484 -19.6257 82.0057 1.42227 28.6564 0.538903 1.59045 0.473659 10.4631 -503.224 -3.00657 -169.731 -1.03784 -4.80145 -1.01307 -57.8108 1083.7 -19.9143 335.217 -5.99109 -20.2933 -5.96657 94.574 1578.98 8.46112 539.298 0.0412963 37.298 2.28169 187.94 972.094 1607.27 0.00747974 0.00644124 0.0558881 -0.105848 0.0323697 -0.0216266 0.13477 -0.00539447 0.0593328 -0.101881 0.0302868 0.287379 0.00883673 0.123518 -0.341776 0.0736991 -2.09765 0.0446844 -0.661104 0.52627 -0.350314 -4.02204 1.76893 -1.56009 1.01111 -0.901769 -2.24201 -1.39488 -0.792271 -1.01544 -0.458871 1.8047 -0.0471726 0.730672 -0.000167653 -0.902347 -0.0112864 0.32702 9.37437 0.190149 3.72248 0.0653519 -7.33691 0.0244683 1.62822 59.2015 -0.789427 19.0766 -0.429571 -9.80836 -0.33504 5.94051 -114.782 33.2017 -42.497 11.1852 18.8615 10.9228 -16.9959 21.4331 85.7302 0.00767709 0.00724013 0.0534854 -0.102054 0.0298793 -0.0205757 0.134635 -0.00524072 0.0588954 -0.0990452 0.0301782 0.300419 0.00859443 0.127112 -0.33229 0.0758777 -2.02349 0.0434915 -0.637388 0.511802 -0.337264 -3.89432 1.72021 -1.51142 0.983315 -0.873472 -2.12406 -1.35622 -0.751645 -0.987196 -0.434894 1.78671 -0.0458274 0.72116 -0.000149031 -0.877227 -0.010961 0.321578 9.56597 0.184935 3.7701 0.0635598 -7.13328 0.023807 1.63358 57.26 -0.768403 18.4467 -0.417973 -9.53873 -0.326049 5.74148 -111.294 32.2874 -41.2165 10.8771 18.343 10.622 -16.4904 21.1241 85.0168 -0.00863549 -0.00744276 -0.0645266 0.122209 -0.0373107 0.0248816 -0.155558 0.0633722 -0.0500798 0.192247 -0.0202376 -0.331836 0.0324086 -0.0959103 0.57647 -0.0335969 2.42204 -0.212737 0.834697 -0.643492 0.437678 4.64394 -1.96472 1.59958 -1.17875 0.870335 2.58476 1.9102 0.933095 1.83227 0.500547 -2.0829 0.562317 -0.679751 0.197443 1.70497 0.187717 -0.211973 -10.8223 0.69582 -3.29402 0.248251 12.3778 0.198655 -0.873341 -68.3585 3.94738 -23.3716 1.36367 12.0003 1.27688 -8.12737 132.532 -36.8555 45.2278 -12.8667 -21.993 -12.6468 15.8359 -24.7361 -98.947 -0.00885513 -0.00834511 -0.0617701 0.117847 -0.0344696 0.0236798 -0.15533 0.0616143 -0.0500599 0.186909 -0.0205048 -0.346464 0.0315098 -0.101209 0.560489 -0.0374507 2.33674 -0.206902 0.805451 -0.625793 0.421761 4.4968 -1.91061 1.54908 -1.14634 0.842457 2.44982 1.85727 0.886061 1.78141 0.473903 -2.06151 0.546719 -0.673084 0.191966 1.65763 0.18251 -0.210196 -11.0343 0.676524 -3.37371 0.241368 12.0346 0.193143 -0.906341 -66.1229 3.83912 -22.6091 1.32628 11.6703 1.24188 -7.86319 128.51 -35.8406 43.8577 -12.5123 -21.3883 -12.2985 15.3578 -24.3738 -98.0907 0.0534171 0.0347986 0.46869 0.398614 -0.448507 -0.532223 0.945101 0.127793 0.321384 0.0152946 0.173237 1.46958 0.319699 0.505252 0.0626584 0.277897 -17.6796 0.538557 -5.76137 0.292891 -3.92293 15.1582 0.122658 5.32721 1.99765 3.03204 31.3898 -3.65135 10.698 -2.20716 6.1678 12.5797 1.14103 4.25685 0.401175 0.157269 0.407774 1.45859 47.0799 6.86923 16.0341 2.32178 1.37035 2.38146 5.56409 499.803 -9.70227 164.632 -3.11538 -4.61647 -2.83299 53.1841 432.697 4.13235 149.681 4.4803 39.499 2.15281 53.6229 148.95 550.189 0.0509716 0.0314961 0.45778 0.385515 -0.432282 -0.518587 0.910358 0.124248 0.309612 0.0148276 0.166699 1.37867 0.310852 0.474488 0.0608465 0.260112 -17.2293 0.523558 -5.61503 0.284581 -3.82248 14.6994 0.118773 5.16665 1.942 2.94014 30.3877 -3.55057 10.3573 -2.1465 5.97019 12.1553 1.10937 4.1135 0.390046 0.152529 0.396464 1.40962 44.6979 6.67913 15.2299 2.25753 1.33076 2.31555 5.28952 486.707 -9.43199 160.324 -3.02854 -4.48485 -2.75397 51.7963 419.978 4.00868 145.289 4.35322 38.3989 2.09013 52.0551 144.151 531.002 0.223768 -0.0898646 1.03009 0.911109 0.953268 -1.33861 3.97214 0.161748 1.44214 0.202729 0.941593 -3.89146 0.0184927 -0.900983 0.0610604 -0.264789 -38.8367 1.72027 -13.2529 1.45062 -7.57114 34.6687 4.04365 11.0093 1.63471 6.95357 -66.9426 0.888204 -21.8257 -0.393333 -12.7983 52.9289 1.45985 18.7228 0.531959 1.8917 0.518734 6.96021 -125.721 0.393027 -33.4242 0.143106 1.24556 0.134792 -5.56988 1097.73 -31.4346 372.831 -10.6025 -25.3499 -10.5474 129.296 989.842 81.0986 320.043 28.4977 34.4785 26.4696 99.8889 627.054 1523.22 0.216418 -0.0901856 1.00406 0.883423 0.931484 -1.30289 3.85196 0.157261 1.39879 0.197069 0.913457 -3.84411 0.0179752 -0.896199 0.0592769 -0.269578 -37.8089 1.67257 -12.902 1.41025 -7.37139 33.6625 3.93122 10.6889 1.58901 6.75161 -65.2517 0.863395 -21.2758 -0.382924 -12.4767 51.3733 1.41935 18.1743 0.517206 1.83891 0.504349 6.75736 -123.539 0.382027 -32.9323 0.139104 1.20908 0.13102 -5.56057 1068.24 -30.5629 362.813 -10.3084 -24.6441 -10.2548 125.819 961.563 78.8443 310.889 27.7057 33.5157 25.7337 97.0246 608.896 1476.33 -0.315576 0.134229 -1.49811 -1.42325 -0.482184 1.53746 -5.59782 -0.173348 -1.75735 -0.232968 -1.03524 5.83346 -0.00223366 2.15865 0.00514355 1.47574 56.4991 -1.62914 19.976 -1.62942 11.5543 -54.1414 -5.84624 -17.5985 -2.58456 -10.7113 33.9972 -1.81412 10.7449 -1.3944 7.04945 -74.5734 -1.57207 -23.9354 -0.52501 -2.19719 -0.544693 -7.37292 188.684 -0.0416225 67.5367 -0.0152013 0.209959 -0.0301484 25.6649 -1597.12 29.274 -555.553 10.372 27.8175 10.3414 -200.82 -1545.68 -117.726 -507.478 -40.9483 -54.4458 -38.9244 -163.708 -883.371 -2117.19 -0.30432 0.136626 -1.46203 -1.37847 -0.478824 1.49777 -5.42053 -0.168525 -1.70122 -0.22641 -1.00205 5.80339 -0.00215871 2.14279 0.00520732 1.4613 55.0374 -1.58381 19.4575 -1.58381 11.2558 -52.5408 -5.68326 -17.0772 -2.51203 -10.3941 33.4068 -1.76341 10.5648 -1.35481 6.92505 -72.3112 -1.52833 -23.2065 -0.510402 -2.1354 -0.529545 -7.14647 186.285 -0.0401883 66.6105 -0.0146848 0.208578 -0.0292183 25.2702 -1554.85 28.4592 -540.828 10.0833 27.0379 10.0536 -195.483 -1500.96 -114.445 -492.785 -39.8074 -52.92 -37.8396 -158.959 -857.165 -2048.26 0.299459 -0.123035 1.40568 1.31128 0.610757 -1.49273 5.31331 0.191697 1.65925 0.154556 1.00356 -5.34109 -0.0437682 -1.8957 -0.159663 -1.21346 -53.0075 2.28654 -19.0269 1.60656 -10.805 49.8868 4.00269 15.7268 1.1989 9.6261 -42.9846 0.855289 -14.6606 0.1315 -8.97326 70.7892 1.73355 22.6429 0.595308 1.4939 0.565512 6.95314 -172.695 -0.946033 -60.0807 -0.331364 -3.5208 -0.346444 -21.5677 1498.37 -41.7469 526.579 -14.804 -27.5651 -14.6515 193.906 1424.26 82.1231 458.31 27.5086 27.6534 26.4432 141.466 838.582 2025.69 0.289083 -0.12469 1.37124 1.27053 0.602123 -1.45379 5.14775 0.186372 1.60713 0.150186 0.972034 -5.30203 -0.0425686 -1.87957 -0.155417 -1.20173 -51.625 2.22307 -18.5288 1.56168 -10.5236 48.4216 3.89092 15.2633 1.16487 9.34249 -42.0854 0.831195 -14.352 0.127017 -8.78351 68.6661 1.68539 21.9613 0.57877 1.45174 0.549802 6.74218 -170.253 -0.920102 -59.1987 -0.322279 -3.42708 -0.336942 -21.2321 1458.5 -40.5881 512.545 -14.3931 -26.7942 -14.2448 188.723 1383.24 79.8315 445.09 26.7409 26.872 25.705 137.37 813.919 1961.08 -0.00507742 -0.00867938 -0.0114868 0.093189 0.0123489 -0.0901326 -0.092977 0.00447945 -0.0438749 0.0453669 -0.0254052 -0.388836 -0.00869221 -0.136304 0.169902 -0.0694881 0.420556 -0.119022 0.230545 -0.623199 0.14856 3.53587 -1.1228 1.60705 -0.763108 1.09832 -0.908619 3.06948 0.0134229 0.755098 0.20172 -1.25159 0.0392709 -0.532419 0.000658759 0.401016 0.0101422 -0.253647 -12.7005 -0.18716 -4.3801 -0.0636755 3.64295 -0.0262758 -1.56061 -11.7692 2.23209 -5.6373 1.20575 11.7201 0.99381 -3.02381 100.859 -20.9583 41.828 -7.07017 -14.1873 -6.73748 19.4024 -14.9028 -74.8761 -0.00554248 -0.00990288 -0.00988555 0.0893145 0.0143966 -0.088318 -0.0957866 0.00434874 -0.0444644 0.0440846 -0.0257947 -0.409521 -0.00845496 -0.143035 0.165153 -0.0738829 0.384743 -0.115794 0.216033 -0.606093 0.139417 3.41338 -1.09205 1.55434 -0.742253 1.06292 -0.967279 2.98445 -0.0149806 0.733969 0.179237 -1.2648 0.0381241 -0.533717 0.00061959 0.389681 0.00984189 -0.252027 -13.0246 -0.182051 -4.48453 -0.0619374 3.54114 -0.0255721 -1.59293 -10.9882 2.17157 -5.32812 1.17283 11.3984 0.966737 -2.88815 97.5988 -20.3845 40.5137 -6.87661 -13.7997 -6.5531 18.8128 -14.9156 -75.2884 -0.003937 -0.0106427 0.0139583 0.0548797 -0.280971 0.122257 -0.0729339 0.0375938 -0.0178742 0.078871 -0.00942611 -0.474513 0.0271704 -0.124102 0.250631 -0.0854683 -0.539223 -0.687576 -0.18897 -1.0171 -0.19613 2.07611 1.33283 0.712884 0.660348 0.541819 19.661 0.0519186 6.40033 0.0958287 3.8761 -0.985407 0.333679 -0.271841 0.117075 0.699226 0.107761 -0.0517113 -15.4755 0.583136 -4.43009 0.20768 5.37569 0.163367 -0.987346 15.3633 12.9676 5.31106 4.41623 19.1901 4.36357 1.83635 59.1606 25.6201 20.1474 8.83938 12.772 8.77534 6.97562 -11.7546 -72.4988 -0.00448403 -0.0119337 0.0149627 0.0519567 -0.270612 0.118141 -0.076746 0.0365467 -0.0193329 0.0766598 -0.0103484 -0.495447 0.0264155 -0.132044 0.243646 -0.0899472 -0.550505 -0.668629 -0.192557 -0.989112 -0.196159 1.99194 1.29563 0.684208 0.641812 0.521387 19.0264 0.0503452 6.19295 0.0929131 3.75059 -1.00996 0.324384 -0.281681 0.113814 0.679622 0.104759 -0.0561259 -15.7791 0.566934 -4.55192 0.201911 5.22586 0.158823 -1.0418 15.4319 12.6103 5.33019 4.29454 18.662 4.24333 1.84193 57.015 24.9052 19.4196 8.59276 12.4135 8.53051 6.72532 -11.8899 -73.1837 0.0282945 0.0479446 0.0529248 -0.513806 0.0607545 0.475585 0.518251 0.0236191 0.159846 0.0109589 0.0893799 2.14942 0.0892214 0.649262 0.0117118 0.370258 -1.92529 -0.110643 -0.604893 0.0618414 -0.192255 -19.494 -0.0156891 -6.54587 0.336394 -4.04079 -4.02256 2.28943 -0.976449 2.36558 -0.500017 6.97686 0.212916 2.21501 0.0743512 0.109499 0.0727491 0.669488 70.2218 1.91904 21.9792 0.645784 0.289337 0.64538 6.40797 53.759 2.13104 17.279 0.621814 -1.07052 0.679406 5.15527 -556.042 -2.60456 -186.544 -0.0727613 4.5231 -0.671895 -63.0972 83.0772 415.996 0.0309139 0.0548414 0.0442494 -0.492307 0.0456501 0.466242 0.534151 0.0230042 0.165555 0.0108101 0.0930437 2.26661 0.0867715 0.690301 0.0116652 0.395507 -1.73618 -0.107221 -0.542456 0.0608656 -0.158654 -18.8161 -0.0135249 -6.31837 0.328502 -3.90078 -3.44053 2.22682 -0.791945 2.30153 -0.391213 7.05259 0.207367 2.24378 0.0724125 0.107843 0.0708483 0.681285 72.0742 1.86635 22.6386 0.628053 0.28729 0.627659 6.65482 49.7125 2.06529 15.94 0.602232 -1.05475 0.658289 4.72035 -538.022 -2.49958 -180.5 -0.0596179 4.42488 -0.642282 -61.0545 83.1674 418.442 -0.0990273 -0.133652 -0.568565 1.00224 0.680132 -0.32814 -1.78921 0.0282454 -0.606598 0.0885472 -0.399507 -5.91185 -0.035704 -2.09426 0.144222 -1.36942 21.2927 0.56361 7.39895 0.725777 4.0477 38.0292 -2.51405 13.1328 -1.7528 8.52722 -48.156 -1.54619 -15.0419 0.911994 -8.77464 -23.9808 0.240781 -8.09812 0.0736095 0.745692 0.0773508 -2.75478 -192.317 -0.773539 -66.8047 -0.256049 2.9956 -0.261677 -24.0183 -600.493 -11.1491 -206.458 -3.95965 -14.7513 -3.98395 -73.1953 1084.77 -43.3655 370.837 -14.7159 -29.7003 -14.9717 129.952 -284.93 -1306 -0.102734 -0.145536 -0.539175 0.960707 0.686757 -0.326285 -1.79701 0.0273916 -0.609015 0.0858057 -0.400084 -6.08304 -0.0347501 -2.14812 0.139707 -1.39879 20.4463 0.547336 7.10771 0.704312 3.88215 36.7145 -2.44779 12.6815 -1.70699 8.23786 -47.7161 -1.50477 -14.9243 0.884164 -8.71191 -23.8267 0.233476 -8.04473 0.0713506 0.722469 0.0750005 -2.73603 -194.188 -0.752866 -67.3583 -0.249212 2.90146 -0.254685 -24.1576 -579.035 -10.8278 -199.116 -3.84561 -14.3171 -3.86936 -70.617 1049.76 -42.2285 358.904 -14.3299 -28.9298 -14.5785 125.794 -281.574 -1296.31 0.0978481 0.132374 0.556125 -0.997611 -0.60101 0.299384 1.76816 -0.0175267 0.534988 -0.105139 0.329009 5.85643 0.0369932 1.65595 -0.201811 0.998497 -20.8244 -0.25123 -7.27778 -0.329393 -3.91377 -37.8536 2.28663 -13.4538 1.45852 -8.62976 42.605 1.3396 13.1973 0.200499 7.28062 23.6998 -0.14564 7.43023 -0.0468967 -0.893626 -0.0411107 2.1615 190.526 0.801173 57.1883 0.266114 -4.23366 0.253569 14.858 587.262 5.2522 202.692 2.55747 7.25974 2.22964 72.404 -1079.76 39.0565 -376.389 12.8637 24.1146 13.2166 -136.406 281.598 1291.86 0.101568 0.144246 0.527122 -0.956253 -0.609745 0.298302 1.77637 -0.0169695 0.539326 -0.101939 0.331499 6.02812 0.0360036 1.72159 -0.195705 1.03792 -19.9918 -0.243598 -6.99015 -0.318895 -3.7521 -36.5445 2.22666 -12.9939 1.42084 -8.33773 42.3159 1.3039 13.1298 0.197552 7.25865 23.5519 -0.140968 7.39478 -0.0453773 -0.866319 -0.0397634 2.15898 192.424 0.779733 58.0005 0.258998 -4.10531 0.2468 15.2482 566.185 5.09406 195.46 2.48223 7.03281 2.16358 69.8492 -1044.91 38.0386 -364.308 12.529 23.4984 12.8719 -132.071 278.32 1282.49 0.0893155 0.121761 0.485513 -0.946977 -0.17948 0.108934 1.61515 -0.0354336 0.475011 -0.0299663 0.253372 5.39258 0.0120286 1.61839 0.0380514 0.856457 -18.1698 -0.581672 -6.26932 -0.803614 -3.28096 -35.9317 3.73018 -12.4137 2.19099 -8.00298 13.0184 1.54104 2.47146 0.507128 0.362576 21.6541 -0.305653 6.66738 -0.0948754 -0.22905 -0.0951624 1.86934 175.495 0.264381 54.6893 0.0721728 0.91104 0.0937595 15.8053 512.302 11.4112 175.3 4.24387 16.059 4.17089 61.1667 -1024.93 66.7672 -350.481 21.0664 38.2456 22.2003 -122.797 257.321 1184 0.0929721 0.133203 0.459097 -0.907661 -0.198692 0.112784 1.62493 -0.0343845 0.480117 -0.0288595 0.257415 5.56156 0.0117278 1.67988 0.0374983 0.896687 -17.4226 -0.564933 -6.01361 -0.780065 -3.13927 -34.6881 3.63012 -11.9867 2.13294 -7.73076 13.5062 1.4997 2.68676 0.495579 0.523596 21.5391 -0.296586 6.64511 -0.0920394 -0.220244 -0.0923299 1.87223 177.475 0.257755 55.4592 0.0704095 0.896569 0.0913996 16.1319 493.523 11.0833 168.901 4.1222 15.5899 4.05135 58.9484 -991.83 64.9799 -339.194 20.5038 37.2362 21.6062 -118.865 254.504 1176.38 0.00408059 0.0115212 -0.0190467 -0.0129869 0.126175 -0.0504763 0.0752551 -0.00383736 0.0307085 -0.0467436 0.0193665 0.510907 0.00602052 0.195427 -0.215112 0.126424 0.729913 0.131483 0.199501 0.555618 0.129888 -0.482003 -1.37275 -0.14386 -0.629765 -0.109282 -8.80733 0.0776288 -3.20105 -0.0633004 -2.13571 1.01532 -0.0336644 0.389015 -0.00161133 -0.413653 -0.00649441 0.162492 16.6337 0.129899 6.088 0.0438604 -4.61208 0.0185682 2.38549 -20.7424 -2.49572 -6.11047 -1.36532 -10.5055 -1.3267 -1.4754 -13.646 -26.1911 -4.23558 -8.66535 -12.0354 -8.75285 -1.21348 12.103 76.338 0.00457239 0.0126641 -0.0198017 -0.0113323 0.120299 -0.0484029 0.0785475 -0.00372442 0.0316597 -0.0454233 0.0199215 0.528173 0.00585715 0.200508 -0.209113 0.129235 0.733874 0.127911 0.202107 0.540382 0.131322 -0.44401 -1.33447 -0.131622 -0.612096 -0.101239 -8.48006 0.0756085 -3.08452 -0.0613052 -2.05976 1.035 -0.0326727 0.394257 -0.00154584 -0.401969 -0.006295 0.163386 16.8481 0.126374 6.14488 0.0426703 -4.48346 0.0180776 2.39489 -20.6236 -2.4279 -6.09452 -1.32798 -10.2174 -1.29042 -1.48655 -12.7991 -25.4608 -3.9612 -8.42371 -11.6977 -8.5088 -1.12702 12.1927 76.7064 -0.0110963 -0.0181957 -0.0235037 0.213214 -0.0389509 -0.190579 -0.203242 -0.0482147 -0.0669495 -0.102214 -0.038841 -0.816867 -0.028827 -0.261634 -0.328922 -0.15218 0.858594 0.656143 0.280462 0.945711 0.0846791 8.09104 1.02111 2.74144 0.700831 1.74106 2.63837 -4.46834 0.799295 -3.10812 0.411345 -2.73611 -0.429676 -0.906545 -0.148656 -0.913147 -0.143374 -0.297156 -26.6987 -0.620172 -8.67669 -0.222324 -7.08016 -0.174743 -2.73373 -24.0091 -12.3824 -7.91915 -4.31311 -17.8593 -4.06034 -2.62714 230.802 20.3978 77.8983 6.96995 14.124 6.92915 26.5687 -32.5803 -161.082 -0.0121234 -0.0209168 -0.0200258 0.204459 -0.0326097 -0.186802 -0.209476 -0.0468962 -0.06907 -0.0994472 -0.0401728 -0.86354 -0.0280367 -0.277532 -0.319933 -0.161888 0.781571 0.637854 0.254782 0.919267 0.0712462 7.81285 0.992186 2.6474 0.680894 1.68183 2.3808 -4.34503 0.71543 -3.02269 0.362726 -2.7658 -0.417925 -0.916774 -0.14459 -0.888429 -0.139452 -0.300824 -27.4483 -0.603168 -8.93367 -0.216226 -6.88667 -0.169961 -2.82442 -22.3413 -12.0373 -7.36246 -4.19289 -17.3599 -3.94713 -2.43985 223.382 19.8207 75.3969 6.77282 13.7228 6.73318 25.7172 -32.6156 -162.097 0.00032494 0.000536185 0.000695277 -0.00619848 0.000815314 0.00562488 0.00595048 0.0249751 0.00378824 0.0558267 0.00227221 0.0240578 0.0933564 0.0161006 0.238917 0.01382 -0.025412 -0.136049 -0.00481102 -0.288866 0.0105872 -0.23522 0.00870498 -0.0501777 0.345947 0.0146151 -0.0544628 2.33965 -0.0565781 0.165555 -0.0413634 0.0801022 0.221995 0.0427869 0.078975 0.496286 0.0829135 0.026552 0.786175 2.00548 0.435835 0.678072 5.13276 0.707582 0.261961 0.710731 2.56374 0.16868 0.775356 5.4434 0.70051 -0.000232406 -6.70978 0.137903 -1.7026 0.561878 6.56367 0.238878 -0.168046 0.953789 4.72678 0.000354754 0.000615143 0.000593795 -0.00594392 0.000639654 0.00551278 0.00613074 0.0242848 0.00379901 0.0542845 0.00227934 0.0254071 0.0907746 0.0163282 0.232312 0.0138425 -0.0231595 -0.132282 -0.00415664 -0.280868 0.010617 -0.227131 0.00848395 -0.0482599 0.336394 0.014533 -0.047587 2.27495 -0.0532169 0.160992 -0.0391362 0.0809514 0.215859 0.0426303 0.0767921 0.482575 0.0806216 0.0261634 0.807711 1.95002 0.438236 0.659319 4.99086 0.688013 0.259552 0.661879 2.49276 0.154193 0.753884 5.29269 0.681109 -0.00356024 -6.49407 0.134465 -1.64542 0.546464 6.38244 0.232397 -0.160004 0.954645 4.75518 0.220451 -0.0427658 1.13027 0.827128 0.726883 -1.37639 3.91543 -0.0591514 1.38694 0.0755801 0.840508 -1.85476 0.018477 -0.37372 0.14474 -0.207999 -42.6014 -1.14139 -14.0449 0.086848 -7.68576 31.4812 0.816761 9.54088 1.77321 5.43119 -51.0291 0.522403 -17.0282 0.372731 -10.3556 52.183 -0.503653 18.1512 -0.177852 0.76046 -0.178166 6.51386 -59.9519 0.394899 -14.7441 0.134062 3.07769 0.125121 -1.50407 1204.02 22.5725 399.649 7.47215 0.534387 7.18473 131.432 898.913 19.2857 281.959 2.99158 36.8076 5.32406 82.2505 618.274 1658.96 0.213693 -0.04318 1.10041 0.802836 0.709386 -1.33906 3.80127 -0.0575228 1.34661 0.0734597 0.81607 -1.83777 0.0179625 -0.374841 0.140683 -0.209139 -41.4495 -1.10989 -13.6653 0.0843033 -7.47868 30.5836 0.793835 9.26797 1.72389 5.27549 -49.7092 0.507816 -16.5878 0.362155 -10.0876 50.6875 -0.489789 17.6317 -0.172956 0.739161 -0.17326 6.32782 -59.0307 0.383903 -14.5825 0.130329 2.99141 0.121636 -1.54483 1171.22 21.9495 388.763 7.26595 0.522295 6.98646 127.853 873.538 18.7459 273.989 2.90668 35.7843 5.17466 79.9178 600.71 1610.37 0.285854 -0.063804 1.51189 1.20344 0.215333 -1.52022 5.07318 -0.00761883 1.67115 -0.0297923 1.05357 -2.78643 0.0335151 -1.13449 -0.324687 -0.666642 -57.002 -0.418614 -18.725 0.248436 -10.0217 45.7883 -2.47637 14.6569 -0.419329 8.91032 -15.2237 -1.64121 -5.68728 -1.29023 -3.71356 67.5957 -0.0391734 22.3937 -0.05657 -0.149854 -0.00864128 7.34247 -90.2713 0.716908 -34.5287 0.249459 -7.02256 0.249291 -14.5242 1611.18 9.31732 533.526 2.3599 -1.77531 2.21721 174.617 1307.29 -41.7153 424.9 -17.9891 -3.5518 -14.9407 134.632 800.784 2117.43 0.276231 -0.0661889 1.47371 1.16648 0.216152 -1.4801 4.91761 -0.00742745 1.61981 -0.0290462 1.02134 -2.7985 0.0325792 -1.13289 -0.315846 -0.666113 -55.494 -0.407219 -18.2302 0.241194 -9.75878 44.4519 -2.40875 14.2281 -0.408444 8.64962 -15.0402 -1.59618 -5.60946 -1.25524 -3.65878 65.5905 -0.0382619 21.7289 -0.0550648 -0.146402 -0.00845846 7.12409 -89.6895 0.696887 -34.2133 0.242494 -6.83133 0.242331 -14.3365 1567.91 9.06307 519.204 2.29584 -1.71922 2.15707 169.935 1269.8 -40.5782 412.702 -17.4972 -3.46713 -14.533 130.758 777.431 2051.83 0.255812 -0.0506957 1.3246 1.00581 0.503848 -1.4421 4.54255 -0.0945235 1.58118 0.106347 0.938125 -2.2037 -0.0494274 -0.681017 0.226696 -0.476528 -49.9301 -1.36308 -15.7653 -0.105259 -8.49626 38.2787 -0.768233 11.8957 0.429972 7.08161 -35.4076 1.02097 -11.7195 0.747793 -7.48569 60.5367 -0.814489 20.809 -0.308147 1.04809 -0.29197 7.35679 -71.2842 -1.06419 -22.6267 -0.375061 4.83224 -0.347577 -6.67024 1411.19 26.9331 455.306 8.30123 4.52724 8.13681 140.899 1092.97 -10.0844 348.44 -6.36688 11.8919 -3.94316 105.796 717.225 1920.14 0.247763 -0.0516478 1.29003 0.975909 0.493756 -1.4033 4.40825 -0.0919201 1.53455 0.103362 0.910421 -2.19332 -0.0480655 -0.679072 0.220347 -0.473509 -48.588 -1.32549 -15.3423 -0.102558 -8.26937 37.1802 -0.747481 11.5534 0.417675 6.87766 -34.5631 0.992529 -11.4405 0.726716 -7.30584 58.7855 -0.792059 20.2077 -0.299658 1.01871 -0.283926 7.14464 -70.399 -1.03486 -22.3638 -0.364724 4.69688 -0.338 -6.60717 1372.89 26.1901 442.96 8.07232 4.40599 7.91243 137.086 1061.99 -9.81487 338.55 -6.19398 11.5553 -3.83725 102.785 696.705 1863.04 0.00360864 0.0113197 -0.0627574 -0.12362 1.09885 -0.525318 0.069339 0.00280954 0.0313642 0.0379375 0.0214171 0.516695 -0.00248286 0.227936 0.183232 0.169726 2.38802 -0.0956995 0.811453 -0.458157 0.54277 -4.68326 1.00829 -1.46428 0.386558 -0.972835 -76.9908 0.855626 -25.673 1.15542 -15.566 0.947446 0.025389 0.389716 0.00367182 0.338852 0.00500397 0.177095 16.9754 -0.0527464 6.85893 -0.0163956 3.94535 -0.000841189 3.06941 -67.7044 1.74246 -22.9293 0.917056 8.50873 0.976365 -7.80516 -133.518 18.6433 -42.7313 6.07287 6.90824 6.24638 -13.1278 11.3638 75.2061 0.00466223 0.0137945 -0.0634667 -0.11773 1.0639 -0.509497 0.0776718 0.00274483 0.0339312 0.0369406 0.0229051 0.562294 -0.00240818 0.241634 0.178258 0.177064 2.36804 -0.09293 0.804507 -0.445236 0.537348 -4.50669 0.980985 -1.40803 0.376345 -0.936352 -74.7018 0.832203 -24.9095 1.12393 -15.1033 1.01234 0.0248023 0.40946 0.00361017 0.329945 0.00490331 0.182475 17.7924 -0.0511584 7.09891 -0.0158983 3.83825 -0.000774005 3.1283 -66.6997 1.69196 -22.5871 0.890884 8.2687 0.948573 -7.6884 -128.929 18.1388 -41.2495 5.90868 6.72629 6.07736 -12.6638 11.8591 77.8563 -0.000108 -0.000292336 0.00138315 0.00322615 -0.0253542 0.0114999 -0.00207159 -0.0258027 0.0029245 -0.0611353 0.00186006 -0.0134475 -0.0191999 0.00951942 -0.214333 0.00699264 -0.0527992 0.576462 -0.125639 0.864125 -0.131364 0.122146 -1.15247 0.0426815 -0.53168 -0.000660582 1.77595 -1.38729 -0.445881 -1.58246 -0.790936 -0.0282913 -0.229328 0.0226803 -0.0798104 -0.543376 -0.0741526 0.0282693 -0.442846 -0.412461 0.153069 -0.147316 -4.60448 -0.113614 0.248964 1.49852 -10.859 2.5365 -3.73075 -16.2771 -3.62617 2.24304 3.48162 -21.9272 1.19976 -7.50514 -10.1107 -7.50095 0.421977 -0.339243 -2.0882 -0.000138733 -0.000365755 0.00141638 0.00306469 -0.0245199 0.0111441 -0.00231397 -0.0250895 0.00274321 -0.059446 0.0017478 -0.0148264 -0.018669 0.00867137 -0.208408 0.00644746 -0.0526856 0.560514 -0.122618 0.840218 -0.128011 0.117393 -1.12062 0.0410404 -0.516989 -0.000922281 1.72216 -1.34892 -0.43511 -1.53871 -0.770002 -0.0301721 -0.222989 0.0211607 -0.0776042 -0.528361 -0.0721028 0.027187 -0.468209 -0.401057 0.136273 -0.143243 -4.47719 -0.110473 0.237874 1.48244 -10.5586 2.47488 -3.62754 -15.8268 -3.52585 2.1839 3.35914 -21.3211 1.15781 -7.29767 -9.83137 -7.2936 0.407357 -0.35353 -2.16874 0.00215513 0.00599449 -0.0291656 -0.0649895 0.527153 -0.242133 0.0409989 0.012947 0.0106498 0.0231977 0.0011133 0.273274 0.0599719 0.0884811 0.0996154 0.0383658 1.11104 -0.118204 0.433289 -0.103132 0.33103 -2.46228 -0.063901 -0.844159 0.553252 -0.571333 -36.9319 0.780806 -12.4699 0.404996 -7.65715 0.558516 0.115309 0.159698 0.0405094 0.207155 0.0402403 0.0367251 8.97456 1.28861 2.93748 0.434165 2.14478 0.443719 0.951083 -31.5115 2.19875 -11.7223 0.654717 1.88577 0.68129 -4.7521 -70.2002 -1.50743 -23.8816 -0.896854 10.2959 -0.937652 -8.30166 6.68913 41.7461 0.00269306 0.00727302 -0.0296256 -0.0619119 0.510215 -0.234767 0.0451754 0.0125956 0.0121346 0.0225832 0.00216026 0.296743 0.0583163 0.0963964 0.0969089 0.0435385 1.10418 -0.114871 0.429333 -0.10015 0.326842 -2.3698 -0.0618297 -0.81265 0.538198 -0.55057 -35.8278 0.759336 -12.0974 0.394036 -7.42869 0.590265 0.11218 0.171094 0.0394097 0.201667 0.0391469 0.041034 9.39285 1.25304 3.07883 0.42218 2.08651 0.43147 0.999268 -31.0896 2.13674 -11.5494 0.63619 1.83118 0.662039 -4.67201 -67.7946 -1.45995 -23.0657 -0.870094 10.0159 -0.909781 -8.01978 6.92356 43.0421 -0.244425 -0.0458626 -1.54236 -0.741441 0.561493 1.25997 -4.34432 -0.0188494 -1.50637 0.0708879 -0.945892 -1.9691 0.0399403 -0.97477 0.206382 -0.632158 58.1163 -0.727926 19.0174 -0.331628 10.2747 -28.2311 2.03329 -8.42187 2.38467 -4.39988 -39.379 0.571844 -12.6274 0.29432 -7.78793 -57.9127 -0.191993 -19.8552 -0.0807489 0.531447 -0.0335555 -6.94925 -63.4355 0.855864 -27.9988 0.279649 4.40026 0.348184 -13.7774 -1642.35 12.2561 -542.458 4.12239 3.28757 4.30037 -176.749 -806.217 35.3599 -250.334 12.4327 42.6665 11.3764 -71.3316 -686.241 -2160.17 -0.237615 -0.0444741 -1.49981 -0.720828 0.545768 1.22518 -4.22372 -0.0183275 -1.46456 0.0689296 -0.919641 -1.91207 0.0388359 -0.946949 0.200678 -0.614156 56.5109 -0.707787 18.492 -0.322445 9.99092 -27.4483 1.97708 -8.18826 2.31873 -4.27778 -38.283 0.556038 -12.2759 0.2862 -7.57115 -56.307 -0.186678 -19.3048 -0.0785138 0.516768 -0.0326258 -6.75661 -61.6256 0.832199 -27.2059 0.271916 4.27865 0.338556 -13.3902 -1596.97 11.917 -527.467 4.00834 3.19644 4.1814 -171.864 -783.88 34.3824 -243.397 12.089 41.4869 11.0619 -69.3544 -667.226 -2100.22 -0.157172 -0.0388455 -0.929756 -0.310235 -0.520965 1.11828 -2.79815 0.0549218 -0.841057 -0.0369738 -0.502582 -1.69512 0.0487044 -0.284676 -0.201087 -0.132727 35.0125 0.0303919 11.6938 -0.215211 6.26555 -11.8335 -1.31269 -3.62241 -0.0586436 -2.10078 36.4701 -0.298068 11.8286 -0.349662 7.20207 -37.3217 0.472316 -11.6474 0.154566 -0.392178 0.154189 -3.35258 -54.9024 1.0444 -12.2902 0.355701 -4.34871 0.323467 -0.0681079 -989.25 -1.45035 -331.2 -1.1428 2.27219 -0.589085 -110.978 -338.138 -26.3991 -106.755 -7.42373 -2.2647 -8.47788 -31.8518 -442.369 -1427.2 -0.15382 -0.0401755 -0.901932 -0.303785 -0.502631 1.08624 -2.7296 0.0533916 -0.820757 -0.0359963 -0.490476 -1.69989 0.0473521 -0.294054 -0.195607 -0.139434 34.0044 0.0294455 11.357 -0.209474 6.08399 -11.5468 -1.27689 -3.53581 -0.0574344 -2.05094 35.3237 -0.290033 11.4554 -0.340393 6.97511 -36.3681 0.459153 -11.3516 0.150257 -0.381733 0.149892 -3.26872 -54.4935 1.0154 -12.3209 0.345826 -4.23018 0.314483 -0.190231 -961.141 -1.40824 -321.788 -1.11049 2.21339 -0.572112 -107.823 -329.558 -25.6786 -104.061 -7.22166 -2.20992 -8.24662 -31.0578 -430.832 -1391.8 -0.206672 -0.0518944 -1.23536 -0.477061 -0.0852781 1.15602 -3.67853 -0.0394703 -1.21798 -0.0300149 -0.744972 -2.259 -0.0261956 -0.695279 -0.0441624 -0.454801 46.5252 -0.598079 14.7783 -0.417286 7.81429 -18.1884 0.47094 -5.19805 0.897261 -2.77181 5.90285 -0.81324 1.25581 -0.788928 0.566832 -49.0605 -0.371535 -16.3088 -0.148964 -0.350318 -0.100641 -5.41794 -73.1069 -0.565192 -23.1451 -0.182094 -0.987263 -0.156855 -7.01596 -1314.57 10.1011 -425.787 2.80301 5.49295 3.13256 -132.903 -519.644 6.80414 -157.019 1.21733 15.3187 1.67337 -41.7503 -581.484 -1878.26 -0.202074 -0.053162 -1.19883 -0.466262 -0.078507 1.12279 -3.58673 -0.0383912 -1.18762 -0.0292355 -0.726384 -2.25458 -0.0254769 -0.695441 -0.0430321 -0.453887 45.1937 -0.581656 14.3545 -0.405986 7.58887 -17.7309 0.457346 -5.06955 0.871981 -2.70443 5.58485 -0.790982 1.16931 -0.76756 0.519936 -47.7919 -0.361371 -15.8873 -0.144883 -0.34108 -0.0978937 -5.27806 -72.3321 -0.549685 -22.9215 -0.1771 -0.961915 -0.152559 -6.96131 -1277.37 9.824 -413.728 2.72627 5.34557 3.04668 -129.131 -506.14 6.60512 -152.967 1.18 14.8862 1.62346 -40.6934 -566.187 -1830.89 -0.0480312 0.248567 0.141474 -2.3359 -5.50183 3.21778 -0.813652 0.157827 -0.295811 -0.117263 -0.186109 10.9135 -0.160369 3.14318 0.175604 1.71598 -5.15055 1.20886 -0.987917 -0.543487 -0.280468 -88.7611 -2.18403 -30.5556 0.0832933 -19.7803 386.516 0.422845 124.848 3.72382 73.1437 -10.6686 1.39829 -3.78069 0.590052 -1.0597 0.518324 -1.35503 354.175 -3.43298 107.511 -1.17269 3.9602 -1.17337 28.851 143.856 -22.65 34.3636 -4.97457 10.4923 -4.93975 3.00201 -2533.09 -52.0964 -864.106 -21.5581 -6.99392 -18.2802 -301.169 -125.364 505.008 -0.0378078 0.263193 0.118705 -2.25224 -5.38476 3.13875 -0.712096 0.153562 -0.261142 -0.113616 -0.164918 11.0735 -0.155887 3.21051 0.171472 1.76132 -4.65286 1.17638 -0.841082 -0.526535 -0.198757 -85.9433 -2.1191 -29.589 0.0846811 -19.1594 377.056 0.413016 121.806 3.62443 71.369 -9.67099 1.3605 -3.44073 0.57404 -1.0268 0.50428 -1.23828 354.3 -3.33704 107.851 -1.13992 3.86624 -1.14058 29.1619 133.184 -22.0414 31.1616 -4.84322 10.1659 -4.80921 2.15462 -2456.13 -50.5694 -837.894 -20.9328 -6.7302 -17.7457 -292.061 -115.653 527.52 0.404166 -0.974914 0.0223516 3.61703 5.88795 -2.03602 7.12237 0.635137 2.20188 0.92429 1.1871 -42.2449 0.00226065 -14.4304 0.230606 -9.06075 -1.11856 6.20712 -0.970216 5.41208 -0.422564 137.445 7.56761 47.447 4.75879 31.541 -413.932 4.48746 -133.908 1.65479 -79.2435 94.6743 5.68441 30.0813 1.99656 8.3746 1.93178 9.05439 -1365.1 0.00263513 -462.823 0.0140611 4.23555 -0.0108473 -159.533 34.2133 -116.905 22.6992 -39.7632 -101.891 -37.4137 14.8401 3922.47 160.361 1340.58 58.8659 103.887 56.1522 469.356 1120.24 -78.3194 0.37934 -0.98094 0.0506658 3.48775 5.77896 -1.995 6.80408 0.617417 2.10034 0.898107 1.12966 -41.7852 0.002127 -14.2679 0.223116 -8.95253 -1.6327 6.03399 -1.12676 5.25944 -0.524351 133.087 7.35137 45.9483 4.62151 30.5554 -404.372 4.36048 -130.836 1.60351 -77.4329 90.9778 5.52582 28.8881 1.94087 8.13747 1.8779 8.68234 -1342.57 0.00103434 -455.107 0.0131535 4.09451 -0.011067 -156.822 43.5361 -113.645 25.5261 -38.6539 -99.0173 -36.3696 15.6025 3803.39 155.793 1299.95 57.1931 100.906 54.5549 455.181 1079.68 -132.127 -0.147664 0.121861 -0.469893 -0.722154 -1.2689 0.822263 -2.61982 -0.350644 -1.01613 -0.0852574 -0.517785 5.26382 0.0505118 1.92215 0.173972 1.24321 17.727 -1.77907 5.9509 -0.562222 3.97685 -27.4756 1.53123 -6.25339 -4.3735 -4.50227 89.0741 -0.554575 32.7092 0.0242843 20.6579 -34.9031 -3.131 -12.924 -1.15037 -0.817031 -1.12719 -5.21205 169.917 1.09078 60.2753 0.375921 3.82642 0.348357 22.4933 -501.163 33.0719 -168.36 10.3079 9.68808 10.2271 -56.9674 -784.438 25.8936 -206.573 18.0488 -85.925 13.7603 -31.4874 -413.463 -790.966 -0.142507 0.121084 -0.459171 -0.699882 -1.23803 0.800723 -2.53783 -0.340934 -0.98483 -0.0828507 -0.501529 5.17393 0.0491203 1.88759 0.169247 1.22002 17.2796 -1.72975 5.80072 -0.546441 3.87578 -26.6719 1.48943 -6.06578 -4.25209 -4.36884 86.759 -0.539012 31.8542 0.0240464 20.1165 -33.853 -3.0443 -12.5381 -1.11851 -0.794001 -1.09598 -5.05833 166.414 1.06073 59.0079 0.365565 3.72247 0.338763 22.0049 -488.109 32.1551 -163.975 10.022 9.41576 9.94354 -55.484 -761.909 25.1878 -200.58 17.5531 -83.54 13.3832 -30.5227 -401.275 -764.69 0.299937 -0.26583 0.959591 1.24806 1.29729 -1.10122 5.32158 0.0262492 1.8386 0.189103 1.20066 -11.4774 0.0375447 -3.41545 -0.127469 -1.96922 -36.2003 0.75994 -12.2756 1.39168 -6.82705 47.4784 4.40459 17.6518 3.2794 11.0189 -91.1407 1.41842 -29.8901 -0.17932 -17.5488 70.8985 0.263209 24.2488 0.0786353 1.80112 0.0510965 8.43559 -370.439 0.794091 -114.745 0.270251 -2.93271 0.239739 -32.5555 1023.41 -13.4079 346.128 -5.20528 -24.3727 -4.89143 118.099 1355.47 89.4888 487.278 32.8307 67.0301 31.7518 186.171 839.871 1544.73 0.289497 -0.263662 0.937598 1.20894 1.26987 -1.07316 5.15534 0.025499 1.78136 0.183775 1.16358 -11.2714 0.0364951 -3.35818 -0.124119 -1.93714 -35.2847 0.738693 -11.9649 1.35272 -6.65606 46.0778 4.28168 17.1343 3.18781 10.6963 -88.9168 1.37874 -29.1627 -0.175228 -17.1233 68.7682 0.255715 23.5213 0.0763862 1.75044 0.0496131 8.18317 -362.586 0.771888 -112.371 0.262695 -2.85535 0.233027 -31.9224 996.723 -13.0328 337.097 -5.05981 -23.6899 -4.75468 115.017 1316.31 86.993 473.243 31.9157 65.1592 30.8666 180.834 815.136 1493.21 -0.30909 0.273778 -0.990117 -1.29058 -1.29255 1.11179 -5.48397 0.0640461 -1.81228 -0.208553 -1.11527 11.8207 -0.00582659 4.03759 0.0298433 2.55385 37.3518 -0.0600916 12.2307 -1.34176 6.77237 -49.0962 -4.65918 -17.7254 -3.4218 -11.0293 90.8132 -1.46466 30.0653 0.0359824 18.0912 -73.062 0.538356 -24.2562 0.235864 -1.97765 0.179268 -7.99796 381.517 -0.112359 129.347 -0.0333508 0.841349 -0.114316 44.6014 -1055.97 0.194022 -348.934 1.20632 23.3735 0.437533 -114.18 -1401.66 -94.5277 -493.833 -34.6704 -69.8978 -33.8775 -182.852 -865.499 -1592.42 -0.29833 0.271551 -0.96742 -1.25015 -1.26553 1.08352 -5.31264 0.0622997 -1.75557 -0.202685 -1.08044 11.6085 -0.00565391 3.96426 0.0291981 2.50629 36.4071 -0.0581944 11.9221 -1.30417 6.60344 -47.6481 -4.52919 -17.205 -3.32624 -10.7059 88.6075 -1.42369 29.3361 0.0358813 17.6526 -70.8666 0.523688 -23.5268 0.229417 -1.92206 0.174382 -7.75705 373.432 -0.109004 126.594 -0.0323444 0.82195 -0.11107 43.6434 -1028.43 0.184225 -339.843 1.17141 22.7181 0.42392 -111.212 -1361.17 -91.8918 -479.6 -33.7043 -67.9471 -32.9334 -177.602 -840.009 -1539.3 -0.448787 0.429931 -1.52892 -2.13419 -0.819477 1.3214 -7.95313 -0.098342 -2.51362 -0.283566 -1.60149 18.6106 -0.091112 6.27091 0.27132 3.86997 57.7161 -1.63747 20.1321 -2.58925 11.329 -81.1551 -5.97363 -29.2075 -4.35268 -18.0183 57.8485 0.526003 18.3843 0.404533 11.5452 -105.916 -0.918662 -34.1448 -0.261502 -2.70002 -0.254344 -10.6062 601.178 -1.93703 201.972 -0.63592 6.14452 -0.681451 68.233 -1632.04 29.399 -562.527 11.5307 45.8355 10.5049 -199.596 -2316.59 -123.351 -814.432 -45.9922 -90.7196 -44.5343 -299.999 -1254.45 -2189.14 -0.431082 0.430832 -1.49785 -2.06383 -0.817696 1.29079 -7.68613 -0.0955624 -2.42834 -0.275483 -1.54765 18.3707 -0.0885644 6.18925 0.264248 3.81815 56.3311 -1.59162 19.6464 -2.51649 11.0597 -78.6947 -5.80572 -28.3274 -4.2301 -17.476 56.9809 0.512564 18.1209 0.395484 11.3736 -102.569 -0.892724 -33.0603 -0.254086 -2.6232 -0.247137 -10.2657 590.454 -1.88286 198.357 -0.618131 5.98385 -0.662402 67.0056 -1590.88 28.5752 -548.308 11.208 44.5463 10.2108 -194.531 -2248.41 -119.889 -790.53 -44.7028 -88.1687 -43.2854 -291.239 -1216.04 -2106.89 -0.0476318 -0.0316111 -0.418716 -0.351103 0.408205 0.471195 -0.842811 0.0239626 -0.269413 -0.155538 -0.160016 -1.3358 -0.0204973 -0.463204 -0.465889 -0.300226 15.7942 0.415019 5.24476 -0.962863 3.51212 -13.3516 -6.79422 -4.62083 -4.78758 -2.64775 -28.5715 -5.02188 -9.55721 -6.29117 -5.75005 -11.2185 0.208236 -3.64348 0.0114835 -1.40134 0.0629988 -1.15296 -42.803 -0.441733 -14.6622 -0.147404 -10.0302 -0.0491177 -5.14466 -446.498 -8.21546 -148.917 -4.36091 17.3347 -3.49773 -49.8379 -381.128 -130.936 -130.481 -43.8713 -92.4408 -42.2985 -45.8655 -132.835 -492.669 -0.0454664 -0.0286872 -0.408933 -0.339576 0.393569 0.459113 -0.811965 0.0233094 -0.259437 -0.151197 -0.154061 -1.25482 -0.019926 -0.435688 -0.452935 -0.283077 15.3912 0.40363 5.1111 -0.936049 3.42203 -12.9477 -6.60588 -4.48145 -4.65481 -2.56748 -27.6639 -4.8828 -9.25362 -6.11683 -5.56735 -10.8412 0.202561 -3.52027 0.0111952 -1.36224 0.0612841 -1.11352 -40.6733 -0.42942 -13.9408 -0.143295 -9.75134 -0.0477269 -4.89667 -434.787 -7.98993 -145.013 -4.24089 16.8518 -3.40157 -48.5324 -369.928 -127.307 -126.652 -42.6551 -89.8774 -41.1259 -44.5228 -128.565 -475.565 -0.00748473 -0.00650199 -0.055872 0.107709 -0.0322437 0.0207647 -0.134828 0.0642312 -0.0243908 0.129461 -0.00104771 -0.289809 0.033996 -0.0318205 0.317408 0.0081126 2.09718 -0.205125 0.810666 -0.70351 0.476602 4.09308 -1.95947 1.37386 -1.02806 0.78356 2.23365 1.87116 0.991633 1.14692 0.603434 -1.80533 0.57007 -0.420173 0.197817 1.14745 0.173722 -0.0219008 -9.45074 0.729968 -1.76072 0.260206 6.8134 0.189135 0.329982 -59.1896 3.8121 -21.8933 1.28207 13.1475 1.30707 -8.7763 116.812 -36.8208 39.1783 -12.1242 -19.1772 -12.3911 13.234 -21.4398 -85.9345 -0.00767509 -0.00728266 -0.0534843 0.103879 -0.0297838 0.0197452 -0.134631 0.0624502 -0.0248995 0.125862 -0.00173545 -0.302426 0.0330537 -0.0378316 0.308597 0.00374268 2.0233 -0.199494 0.782905 -0.684138 0.460116 3.96366 -1.90548 1.33043 -0.99979 0.758589 2.11688 1.81933 0.945809 1.11504 0.575651 -1.78679 0.554263 -0.419068 0.192332 1.11556 0.168905 -0.0248361 -9.63259 0.709734 -1.86006 0.252994 6.62426 0.183889 0.271319 -57.2535 3.70746 -21.1872 1.24689 12.7855 1.27119 -8.49942 113.273 -35.8063 37.9914 -11.7902 -18.65 -12.0497 12.8332 -21.1257 -85.1875 -0.012156 -0.0105497 -0.0911044 0.175569 -0.0522218 0.0332363 -0.219039 -0.0324341 -0.0653873 -0.0205822 -0.0219595 -0.470614 -0.108038 -0.107313 -0.0176516 -0.0417387 3.41941 0.046934 1.091 -0.0902992 0.590255 6.67158 0.015301 2.35264 0.53106 1.35603 3.61651 -1.0334 1.36041 -1.0569 0.883988 -2.93319 -0.289501 -0.911656 -0.101628 -0.187956 -0.097254 -0.264645 -15.3508 -2.32136 -4.05578 -0.782325 -0.387414 -0.771834 -0.674311 -96.5053 -0.969664 -31.3481 -0.293859 1.52773 -0.352157 -9.90054 190.398 1.0817 66.0154 -0.558406 10.7556 -0.413713 23.7365 -34.8356 -139.62 -0.0124793 -0.011852 -0.0871867 0.1693 -0.0481752 0.0315783 -0.218842 -0.0315444 -0.0655425 -0.0200428 -0.0225416 -0.49184 -0.105053 -0.115781 -0.0172172 -0.0474642 3.2985 0.0455658 1.05197 -0.0879442 0.568446 6.46016 0.0145424 2.27856 0.516099 1.31305 3.42522 -1.00496 1.29226 -1.02794 0.841128 -2.90415 -0.28156 -0.903893 -0.0988401 -0.183023 -0.0945858 -0.263202 -15.6619 -2.25723 -4.18928 -0.760712 -0.377853 -0.750512 -0.737872 -93.34 -0.941524 -30.3142 -0.285269 1.48815 -0.341966 -9.57004 184.619 1.0454 64.0181 -0.54512 10.4529 -0.404409 23.0223 -34.335 -138.463 -0.0803595 -0.120349 -0.381957 1.05779 0.272689 -0.361407 -1.45842 0.0563919 -0.505596 0.0946425 -0.321123 -5.34624 0.0544327 -1.98017 0.314674 -1.31942 14.2568 0.520362 4.94828 0.254843 2.55626 40.1398 -2.57191 12.9505 -1.08463 8.27918 -19.5942 -2.12819 -6.03704 -0.0640109 -3.22518 -19.5756 0.492784 -6.7095 0.155853 0.807344 0.155999 -2.35825 -174.156 1.16336 -62.3461 0.391895 6.66664 0.382456 -23.5854 -401.619 -10.1577 -137.976 -3.4466 -5.52046 -3.52566 -48.9955 1145 -44.2171 374.08 -13.1385 -16.7753 -14.2561 119.555 -232.756 -1109.14 -0.0848092 -0.133148 -0.357248 1.01424 0.291476 -0.358886 -1.47738 0.0547571 -0.51148 0.0917222 -0.324276 -5.54483 0.0528925 -2.04111 0.305427 -1.35254 13.596 0.505261 4.72177 0.246354 2.43008 38.7575 -2.50417 12.5012 -1.0574 7.9948 -19.9756 -2.07073 -6.17897 -0.0649383 -3.32225 -19.5612 0.478487 -6.7005 0.151312 0.782324 0.151466 -2.35248 -176.782 1.13043 -63.1074 0.380803 6.47057 0.371624 -23.7649 -385.491 -9.86341 -132.471 -3.3466 -5.34063 -3.42358 -47.067 1108.15 -43.0588 361.999 -12.797 -16.3641 -13.8835 115.665 -231.002 -1105.83 0.0810463 0.121249 0.388504 -1.06287 -0.324802 0.385641 1.47063 -0.0518209 0.432558 -0.0628885 0.239664 5.38495 -0.0557684 1.60263 -0.138916 0.853335 -14.5035 -0.261125 -5.16756 -0.126064 -2.785 -40.3335 2.45016 -12.8062 1.09496 -8.33417 23.2495 1.98035 7.44322 -0.299235 3.85013 19.7385 -0.452092 6.07859 -0.150197 -0.52486 -0.136065 1.69635 175.404 -1.19201 54.375 -0.404299 -2.8904 -0.377792 15.3746 408.589 5.27994 142.889 2.33234 3.10687 1.97002 52.2747 -1150.53 41.8761 -371.949 11.8631 16.9532 12.7853 -116.156 234.686 1117.84 0.0854783 0.134026 0.363612 -1.01918 -0.342153 0.382451 1.48927 -0.0503125 0.440467 -0.0608463 0.245072 5.58253 -0.0541912 1.67404 -0.13453 0.899354 -13.8358 -0.253193 -4.93497 -0.121136 -2.65249 -38.9458 2.38579 -12.3609 1.06744 -8.04825 23.53 1.92698 7.54632 -0.28826 3.92995 19.7196 -0.43892 6.08708 -0.145812 -0.507653 -0.132083 1.7089 177.996 -1.15829 55.3573 -0.392864 -2.79877 -0.367089 15.7813 392.267 5.12054 137.248 2.26315 2.99378 1.91097 50.2554 -1113.53 40.7825 -359.927 11.5568 16.537 12.4533 -112.359 232.88 1114.29 -0.079946 -0.119804 -0.378136 1.05453 0.242726 -0.34699 -1.451 0.0530542 -0.42767 0.041133 -0.234355 -5.32243 0.0537801 -1.66111 0.0929785 -0.897842 14.1131 0.508013 4.84881 0.488965 2.53777 40.0161 -3.99977 13.2062 -1.97688 8.53006 -17.4915 -2.19801 -4.52061 -0.29261 -1.54518 -19.4764 0.463163 -6.0058 0.147324 0.331961 0.143194 -1.69581 -173.384 1.14936 -55.4053 0.401507 1.90465 0.366745 -16.9679 -397.562 -9.92147 -135.648 -3.62024 -9.92396 -3.58237 -47.0116 1141.47 -71.4164 378.554 -22.4723 -33.7745 -23.3023 124.893 -231.578 -1103.81 -0.0843914 -0.13258 -0.353566 1.0111 0.262279 -0.34485 -1.47002 0.0515118 -0.435663 0.0396933 -0.23988 -5.52086 0.052258 -1.7306 0.0898644 -0.942453 13.457 0.493255 4.62526 0.474004 2.41224 38.6378 -3.89253 12.75 -1.92496 8.23886 -17.9289 -2.13861 -4.70375 -0.287209 -1.68828 -19.4634 0.449686 -6.01585 0.143019 0.320095 0.139016 -1.70823 -176.014 1.11683 -56.3527 0.390149 1.84032 0.356348 -17.3284 -381.558 -9.63373 -130.211 -3.51544 -9.6224 -3.47874 -45.1393 1104.73 -69.5056 366.353 -21.8726 -32.893 -22.6794 120.856 -229.846 -1100.58 -0.0121168 -0.0103374 -0.0910231 0.170798 -0.0535283 0.0358774 -0.218271 -0.0039069 -0.100102 -0.111742 -0.0535882 -0.461075 0.00793672 -0.251711 -0.480154 -0.174322 3.41667 0.0812552 1.03205 0.370319 0.54054 6.49024 1.79153 2.07549 0.955244 1.06925 3.70925 -1.44055 0.890905 -1.48106 0.530035 -2.92264 -0.0359677 -1.21892 0.00213531 -0.998097 0.00570479 -0.567135 -15.039 0.169979 -7.12198 0.0570487 -10.3226 0.0346838 -3.76743 -96.4308 -1.6162 -30.2297 -0.70001 -7.15007 -0.905841 -8.8242 185.222 34.8773 60.1619 11.166 18.814 11.4718 18.9307 -34.7087 -138.48 -0.0124254 -0.0116073 -0.0871411 0.164695 -0.0495079 0.0341641 -0.217955 -0.0038061 -0.09925 -0.108681 -0.053267 -0.481745 0.00771386 -0.255912 -0.466927 -0.176216 3.29646 0.0789394 0.994855 0.359938 0.520238 6.28448 1.74165 2.0093 0.928557 1.03433 3.51759 -1.40084 0.836465 -1.44036 0.497405 -2.89264 -0.0350373 -1.20225 0.00205399 -0.970751 0.00552595 -0.557185 -15.341 0.165206 -7.1648 0.0554464 -10.0382 0.0337 -3.74347 -93.2794 -1.57021 -29.2307 -0.680198 -6.9497 -0.880347 -8.52483 179.599 33.9064 58.3306 10.855 18.2885 11.1524 18.3508 -34.2005 -137.289 0.0580814 0.0377349 0.508309 0.431612 -0.488067 -0.575465 1.0276 -0.247229 0.33364 0.0564016 0.177311 1.59336 -0.0980136 0.498324 0.405536 0.257072 -19.1742 -2.45184 -6.68829 0.0157646 -4.57141 16.4128 7.31691 5.4348 4.93888 2.8933 34.1582 6.80844 11.095 7.22187 6.30696 13.6777 -2.19142 4.48799 -0.75777 0.524461 -0.726912 1.4487 51.0427 -2.10381 16.3208 -0.752092 8.73798 -0.582155 4.98306 542.058 46.6734 186.837 16.4497 0.68073 15.7882 66.5654 468.509 141.25 155.723 48.2727 95.6175 48.1674 51.3761 161.95 597.848 0.0554167 0.0341331 0.496494 0.417407 -0.470392 -0.560735 0.989774 -0.240403 0.32126 0.0547936 0.170498 1.49433 -0.0953083 0.466188 0.394233 0.238921 -18.6862 -2.38414 -6.51752 0.0151001 -4.45378 15.9157 7.114 5.27003 4.80184 2.80449 33.067 6.61991 10.7391 7.0217 6.10298 13.2158 -2.13092 4.33586 -0.736848 0.509528 -0.706841 1.39921 48.4505 -2.04574 15.4751 -0.731331 8.49446 -0.566094 4.7133 527.862 45.3847 181.938 15.9955 0.666208 15.3522 64.8153 454.729 137.333 151.14 46.9341 92.9645 46.8317 49.8625 156.728 576.973 0.00767925 0.00655281 0.057505 -0.107931 0.0340412 -0.0230382 0.13832 -0.0342872 0.051274 -0.0973428 0.0267814 0.292193 -0.108774 0.121167 -0.36235 0.0810454 -2.15856 0.012879 -0.693791 0.172154 -0.330607 -4.10138 -0.0273203 -1.30692 -0.0758275 -0.560964 -2.3592 -0.946776 -0.848391 -0.189448 -0.404907 1.85204 -0.30393 0.664341 -0.104008 -0.861932 -0.1107 0.256909 9.52972 -2.33632 3.68932 -0.789671 -7.77878 -0.817417 1.58306 60.9227 -0.188695 19.8854 -0.00721917 -3.1338 0.0284167 6.37833 -117.048 -1.00604 -37.9298 -1.36296 -1.84011 -0.636045 -11.8241 21.9941 87.7501 0.00787186 0.00735052 0.055056 -0.104079 0.0315016 -0.0219473 0.138094 -0.0333343 0.0510618 -0.0946322 0.0267711 0.305141 -0.105763 0.12484 -0.352295 0.083029 -2.08268 0.0125658 -0.669161 0.16748 -0.318096 -3.97142 -0.0263587 -1.26524 -0.0735622 -0.542087 -2.2379 -0.920506 -0.806176 -0.184045 -0.382402 1.8328 -0.295483 0.656685 -0.101117 -0.83793 -0.107625 0.253412 9.7179 -2.27166 3.73816 -0.767815 -7.56292 -0.794794 1.58976 58.9329 -0.184287 19.2329 -0.00730338 -3.04877 0.0273539 6.16712 -113.496 -0.974292 -36.7754 -1.32394 -1.78602 -0.61714 -11.4617 21.6701 86.9841 0.163657 0.0292042 0.929416 0.375624 0.57921 -1.12505 2.91312 -0.125105 1.08399 -0.0942825 0.730925 1.27925 -0.0356074 0.723858 -0.135142 0.721472 -35.001 -1.53079 -11.0072 -0.777258 -5.64638 14.3221 0.784391 5.18529 -0.348985 3.57258 -40.5597 0.484975 -13.1806 0.423448 -7.60653 38.8532 -1.09541 13.9772 -0.358627 -0.771729 -0.370581 5.34346 41.4844 -0.763502 20.2268 -0.256219 -2.88109 -0.264637 10.9413 988.936 29.7171 318.231 10.0222 16.4251 9.4414 98.9884 409.194 16.6363 144.439 3.471 -5.25511 4.43146 53.2898 460.509 1447.28 0.160063 0.03065 0.901734 0.367233 0.559511 -1.09289 2.84084 -0.121635 1.05679 -0.0916325 0.712391 1.29228 -0.0346177 0.720006 -0.131328 0.711244 -33.9957 -1.48835 -10.6902 -0.75556 -5.48246 13.964 0.76317 5.05461 -0.338946 3.48151 -39.3089 0.471757 -12.7729 0.412114 -7.37012 37.8523 -1.06502 13.6153 -0.348676 -0.750009 -0.360301 5.20398 41.377 -0.74228 20.0147 -0.249097 -2.79978 -0.257283 10.7549 960.883 28.8933 309.194 9.74432 15.9671 9.17964 96.1705 398.601 16.1852 140.686 3.37805 -5.10239 4.31191 51.8975 448.427 1411.07 0.26901 0.0185694 1.68446 1.01151 -0.691655 -1.41442 4.77616 -0.169011 1.72963 -0.226697 1.119 0.766447 -0.0685686 0.161041 -0.230043 -0.0152399 -63.4936 -1.57201 -19.5921 -1.41714 -10.1296 38.4911 -2.5054 12.8223 -2.44544 7.41757 48.4283 -1.20896 15.509 -1.72835 8.8376 63.6466 -1.47517 22.4747 -0.532435 -1.90648 -0.492701 8.33942 24.3601 -1.47218 6.09644 -0.494911 -4.92932 -0.460464 0.659957 1794.53 31.2095 570.4 9.93648 29.9337 9.04411 172.349 1099 -43.1331 366.743 -15.7423 -42.8322 -15.3556 122.095 754.051 2262.08 0.260379 0.0151769 1.64039 0.980982 -0.667826 -1.37664 4.63348 -0.16435 1.67824 -0.220481 1.0859 0.683406 -0.0666784 0.135932 -0.223777 -0.0272437 -61.785 -1.52866 -19.0662 -1.3782 -9.85935 37.3779 -2.43671 12.4514 -2.3783 7.20252 46.9241 -1.17577 15.0249 -1.68103 8.55992 61.7922 -1.43449 21.8216 -0.51775 -1.85423 -0.479113 8.09816 22.3579 -1.43159 5.48412 -0.481268 -4.79507 -0.447774 0.493229 1745.79 30.3487 554.925 9.66249 29.1107 8.79478 167.685 1067.67 -41.9517 356.29 -15.3108 -41.6569 -14.9347 118.614 732.36 2194.63 -0.196458 -0.036725 -1.11795 -0.48154 -0.375909 1.16506 -3.49684 0.110401 -1.27101 0.000776088 -0.803246 -1.6064 -0.0199292 -0.638328 -0.294365 -0.376099 42.1019 1.64233 12.7151 1.00355 6.3643 -18.3582 0.82753 -6.47224 1.06962 -4.05311 26.2897 -1.27282 8.46513 -1.03648 5.16377 -46.6377 0.961439 -16.5094 0.339985 -0.0725452 0.340197 -6.16334 -52.0693 -0.429876 -19.5775 -0.126174 -6.35102 -0.17197 -8.10611 -1189.57 -31.9965 -372.902 -10.3904 -21.0499 -9.87016 -108.702 -524.489 13.5731 -181.817 3.85955 18.5837 4.81867 -64.9181 -552.771 -1742.8 -0.19211 -0.0383327 -1.08473 -0.470546 -0.361229 1.13162 -3.40977 0.107336 -1.23909 0.000705378 -0.782987 -1.61833 -0.0193837 -0.639495 -0.286312 -0.37702 40.8941 1.59679 12.3488 0.975556 6.17925 -17.8947 0.804091 -6.30805 1.03958 -3.95002 25.4123 -1.23784 8.18075 -1.00825 4.99065 -45.4335 0.934739 -16.0815 0.330544 -0.0709764 0.330752 -6.00255 -51.8397 -0.418108 -19.4404 -0.122726 -6.17726 -0.167255 -8.01721 -1155.86 -31.1094 -362.313 -10.1023 -20.4633 -9.59643 -105.602 -510.826 13.1872 -177.071 3.74925 18.0612 4.68188 -63.2175 -538.244 -1699.05 0.0149488 0.0243103 0.0333415 -0.292971 0.0551019 0.257949 0.273798 0.00433048 0.100428 0.0503542 0.0600479 1.09172 -0.0064012 0.411894 0.25806 0.25434 -1.21993 -0.118571 -0.415094 -0.431073 -0.172727 -11.1185 -0.883941 -3.65301 -0.665125 -2.29304 -3.7388 3.2107 -1.37648 1.95023 -0.77192 3.68592 0.0400742 1.31222 0.00284898 0.453906 0.00350752 0.492821 35.6858 -0.136281 12.9341 -0.0458167 5.56277 -0.0252821 5.00177 34.1323 2.26354 11.571 1.17953 8.18158 1.45586 4.0022 -317.168 -18.1446 -104.874 -6.14125 -13.7365 -5.86929 -34.3729 43.89 216.309 0.0163308 0.0279779 0.0286131 -0.281022 0.0464927 0.252826 0.282182 0.00423094 0.102997 0.049043 0.0616256 1.15476 -0.0062148 0.431639 0.251069 0.266037 -1.11448 -0.115101 -0.379489 -0.418763 -0.153021 -10.7377 -0.85858 -3.52745 -0.645984 -2.21471 -3.38692 3.12228 -1.25529 1.89702 -0.700443 3.72579 0.0391456 1.32344 0.00283231 0.442076 0.00346926 0.49519 36.7015 -0.13231 13.2453 -0.0444813 5.41206 -0.0245145 5.08727 31.8373 2.19733 10.7965 1.14565 7.94799 1.41437 3.73721 -307.002 -17.6254 -101.506 -5.96552 -13.3424 -5.70113 -33.2652 43.9364 217.69 0.0023255 0.00383275 0.0051976 -0.0446404 0.00410437 0.0405519 0.0425681 -0.0496066 0.0252789 -0.0691896 0.0185769 0.171875 -0.0294707 0.0837832 -0.16591 0.0581559 -0.190299 0.656579 -0.13351 1.01611 -0.0864526 -1.69413 1.06207 -0.489675 0.766934 -0.273977 -0.268669 -4.46039 -0.460838 -1.0696 -0.306142 0.572952 -0.440621 0.289874 -0.153135 -0.613913 -0.139213 0.162131 5.61564 -0.632887 2.44223 -0.225589 -3.561 -0.167597 1.19142 5.32557 -12.3651 3.1008 -4.25903 -19.1338 -4.23634 1.92142 -48.3271 20.0199 -14.7053 7.42963 14.4379 7.00693 -3.95037 6.82178 33.7881 0.00253493 0.00438844 0.00447353 -0.0428193 0.00291062 0.0397369 0.0438237 -0.0482315 0.0253949 -0.0672635 0.0185568 0.181335 -0.0286542 0.0862134 -0.161299 0.0594033 -0.174103 0.638449 -0.12614 0.988064 -0.0817855 -1.63611 1.03283 -0.472393 0.745836 -0.264127 -0.223355 -4.33696 -0.435418 -1.03991 -0.290032 0.578728 -0.428406 0.289102 -0.148891 -0.596823 -0.135353 0.160086 5.76568 -0.615352 2.47666 -0.219339 -3.46204 -0.162951 1.1926 4.9723 -12.0237 2.94574 -4.14142 -18.6057 -4.11936 1.84475 -46.7779 19.4689 -14.2274 7.22504 14.0407 6.81402 -3.81716 6.82526 33.9763 -0.00272719 -0.00772268 0.0125155 0.0113724 -0.0942594 0.0380624 -0.0503341 -0.0199575 -0.0144276 -0.0293743 -0.00488011 -0.342657 -0.0882035 -0.113187 -0.12067 -0.0605016 -0.479933 0.149134 -0.19198 0.119 -0.173312 0.424497 0.0355269 0.137652 -0.498703 0.105928 6.58229 0.0189628 2.22407 0.0224066 1.35828 -0.679262 -0.177661 -0.205931 -0.0624766 -0.262242 -0.0625488 -0.0554384 -11.158 -1.89514 -3.69964 -0.639553 -2.59815 -0.651683 -1.22283 13.6414 -2.79739 5.16425 -0.843723 -2.21706 -0.834425 2.14093 12.0416 0.725767 3.94673 0.927118 -9.45438 0.794902 1.27684 -8.098 -51.1497 -0.00306445 -0.00850661 0.0130442 0.0101738 -0.0900239 0.0365474 -0.0526097 -0.0194101 -0.0152574 -0.0285806 -0.00548949 -0.354608 -0.0857661 -0.117213 -0.117366 -0.0631336 -0.483141 0.144965 -0.192215 0.11562 -0.17195 0.395925 0.0343344 0.128208 -0.485082 0.099572 6.34313 0.0183518 2.14345 0.02162 1.30919 -0.693071 -0.172789 -0.211156 -0.0607629 -0.255155 -0.0608323 -0.0575826 -11.3097 -1.84277 -3.75106 -0.62188 -2.52702 -0.633675 -1.24045 13.5746 -2.7192 5.12588 -0.820098 -2.15406 -0.811064 2.11718 11.3881 0.701697 3.73026 0.900125 -9.19615 0.771579 1.20542 -8.16372 -51.4275 -11 -0.0445975 -0.0764058 -0.0872557 0.801237 -0.0517859 -0.728486 -0.808711 -0.0732612 -0.30458 -0.13042 -0.168232 -3.30857 0.00110162 -1.25293 -0.188357 -0.739139 3.48938 0.709099 1.17918 0.764204 0.443978 30.6356 0.908019 9.99855 0.308988 6.0451 3.16828 -5.88891 1.62107 -5.19239 0.957261 -10.8258 -0.667317 -3.92866 -0.210421 -1.18257 -0.253391 -1.52892 -105.13 0.00223723 -38.2218 -0.0185533 -3.98727 -0.0478096 -14.9039 -106.661 -14.8113 -35.9313 -4.89894 -15.9724 -4.62256 -12.1431 880.208 27.1041 291.044 7.36589 13.4112 7.77707 95.7848 -128.316 -623.035 -0.0475593 -0.0842237 -0.0750859 0.769957 -0.0346459 -0.713807 -0.823478 -0.0714202 -0.308635 -0.127088 -0.171202 -3.42515 0.000949756 -1.28783 -0.183368 -0.760554 3.19203 0.688196 1.07935 0.741618 0.390637 29.6128 0.877101 9.66251 0.295975 5.84133 2.56007 -5.72929 1.40185 -5.0511 0.825719 -10.855 -0.6505 -3.93046 -0.205176 -1.1523 -0.246983 -1.52405 -106.583 -0.000368353 -38.622 -0.0188595 -3.88162 -0.0473198 -14.9801 -99.5768 -14.3751 -33.5538 -4.75482 -15.5008 -4.48587 -11.3422 852.488 26.2428 281.85 7.12109 12.9544 7.52172 92.7406 -127.677 -622.108 -0.0024614 -0.00480341 -0.00257703 0.0983685 -0.358139 0.158839 -0.0451551 -0.0205521 -0.0273825 -0.0632147 -0.0393232 -0.210109 0.195809 -0.0848311 0.0482262 -0.0739296 0.0976311 0.336662 0.112732 0.850018 0.236413 3.76468 -1.72333 1.29252 -1.10966 0.794171 23.7142 -0.849771 7.49712 -0.541213 4.37659 -0.60672 -0.183047 -0.312002 -0.071432 -0.561359 -0.0754435 -0.17596 -6.69764 4.1029 -2.54475 1.33993 1.00833 1.37281 -1.07887 -2.92687 -6.93369 -2.627 -2.33146 -17.4984 -2.35968 -2.02672 108.199 -31.8485 37.0007 -11.0348 -20.3544 -11.478 12.8152 -7.20457 -37.0011 -0.00274094 -0.00549339 -0.00169763 0.0948911 -0.346918 0.153984 -0.0469837 -0.0199985 -0.0276589 -0.0614871 -0.0388661 -0.221541 0.190375 -0.0882477 0.0468715 -0.0753522 0.0782993 0.327232 0.104044 0.826357 0.226465 3.64597 -1.67607 1.25183 -1.0793 0.769164 23.0142 -0.826523 7.27503 -0.526432 4.24667 -0.617184 -0.178115 -0.312525 -0.0695018 -0.546016 -0.0734045 -0.174191 -6.87372 3.98905 -2.59513 1.30275 0.980002 1.33472 -1.0895 -2.50364 -6.73949 -2.43972 -2.26618 -17.0113 -2.2936 -1.93209 104.925 -30.9755 35.882 -10.7326 -19.7977 -11.1634 12.4278 -7.24649 -37.3291 0.0103476 0.0178526 0.0296641 -0.187161 -0.0908066 0.186529 0.187299 -0.0686908 0.0315384 -0.0269238 0.0199292 0.770992 0.0741479 0.279505 0.169733 0.182719 -1.19909 0.656612 -0.304527 0.50114 -0.144711 -7.1579 0.757932 -1.43529 -0.170335 -0.705156 6.07477 3.03353 2.22057 1.69343 1.39488 2.5058 -0.604003 0.564003 -0.251075 -0.232035 -0.233168 0.00471747 24.4773 1.55902 8.6385 0.475859 3.56679 0.482811 3.18386 36.7888 -13.4357 10.3209 -4.23069 -10.2269 -4.29391 2.12969 -205.674 12.266 -50.7356 8.80074 -5.01555 6.40949 -4.72112 29.6923 144.521 0.0109592 0.0194842 0.0267551 -0.180032 -0.0916527 0.18254 0.190066 -0.066748 0.0333382 -0.0261181 0.0210099 0.794201 0.0721202 0.286659 0.165081 0.186622 -1.12293 0.638696 -0.281716 0.487564 -0.131919 -6.92236 0.738173 -1.38289 -0.164664 -0.677847 6.0179 2.95025 2.19638 1.64706 1.37872 2.50684 -0.586917 0.572055 -0.243996 -0.225077 -0.226579 0.0126066 24.7334 1.51638 8.71145 0.462854 3.46903 0.469617 3.20033 34.8859 -13.0691 9.7392 -4.11531 -9.94993 -4.17683 1.97128 -199.263 11.9499 -49.0879 8.56571 -4.85836 6.24051 -4.50664 29.4937 144.013 -0.55309 1.09862 0.208703 -0.642154 -1.43486 -1.61277 -9.79762 -0.52276 -3.60108 -0.698837 -2.50733 46.0446 -0.70986 14.6722 -0.339547 8.65056 -8.59939 1.34851 -2.23658 0.667408 -1.01483 -24.6323 -4.6129 -10.9132 -3.92013 -7.80852 95.0714 -2.50316 30.2188 -1.87096 17.9546 -130.153 -4.84899 -46.4716 -1.8567 -6.51579 -1.9429 -17.5822 1447.56 -14.5978 468.794 -4.56959 -6.58808 -4.57966 147.13 265.543 -27.1927 75.6723 -7.58149 -13.1077 -8.09758 16.2802 -708.489 -96.2625 -289.373 -41.7448 -81.1994 -40.9622 -133.083 -1536.8 -694.462 -0.538179 1.06722 0.20387 -0.62525 -1.39359 -1.56864 -9.52986 -0.508299 -3.50255 -0.679509 -2.43862 44.7491 -0.69021 14.259 -0.330165 8.40689 -8.38071 1.31104 -2.18116 0.648785 -0.990709 -23.967 -4.48569 -10.6167 -3.81199 -7.59577 92.3876 -2.43417 29.3649 -1.81939 17.4471 -126.58 -4.71484 -45.1952 -1.80533 -6.33556 -1.88915 -17.0988 1407.05 -14.1937 455.668 -4.4431 -6.40607 -4.4529 143.007 258.589 -26.437 73.7106 -7.37068 -12.7418 -7.87246 15.8744 -689.19 -93.607 -281.468 -40.5925 -78.9587 -39.8315 -129.435 -1494.52 -676.814 0.564264 -1.1218 -0.210783 0.657164 1.44173 1.65599 9.99564 0.75624 3.75218 0.82835 2.51608 -47.0157 0.820244 -15.021 0.476352 -8.96206 8.68563 -0.55825 3.321 -0.589513 1.65858 25.2085 4.71229 10.6398 3.79861 7.46378 -95.525 2.94796 -30.5423 2.45277 -18.0086 132.783 6.92102 48.1045 2.6492 7.66931 2.70407 18.6705 -1478.09 16.9055 -479.504 5.23773 9.44442 5.26004 -151.037 -268.211 10.9248 -98.2871 3.54287 11.4985 3.52746 -38.6485 725.064 98.3512 286.005 40.7072 79.0109 39.8884 127.03 1567.87 705.362 0.54907 -1.08969 -0.205956 0.639904 1.40017 1.61069 9.72263 0.735314 3.64955 0.805436 2.44718 -45.6919 0.797537 -14.5977 0.463182 -8.70949 8.46587 -0.542657 3.23598 -0.573037 1.6169 24.5284 4.58237 10.3512 3.69386 7.26082 -92.8252 2.86667 -29.6783 2.38509 -17.4989 129.14 6.7295 46.7836 2.57588 7.45714 2.62924 18.1572 -1436.7 16.4376 -466.072 5.09274 9.18333 5.11444 -146.803 -261.211 10.6195 -95.7081 3.44387 11.1769 3.42886 -37.6262 705.328 95.6385 278.201 39.5839 76.8313 38.7877 123.552 1524.75 687.518 -0.774611 1.56488 0.24723 -1.02536 -1.28289 -2.53065 -13.7169 -0.972858 -4.76511 -0.938831 -3.25468 65.6137 -0.997517 21.4412 -0.503029 12.8431 -10.163 1.44132 -3.53128 1.24903 -2.04027 -39.3073 -7.38876 -15.4562 -5.54911 -10.9176 85.0566 -1.71786 25.1552 -1.48308 14.7716 -182.195 -8.9226 -62.6057 -3.33164 -8.7718 -3.37583 -22.0485 2063.07 -20.5075 679.306 -6.41529 -9.78959 -6.46195 220.999 313.58 -29.0028 107.624 -8.72489 -24.9644 -9.28066 38.0037 -1130.35 -154.135 -424.137 -68.7423 -116.024 -63.81 -174.882 -2151.18 -879.949 -0.752655 1.52272 0.239218 -0.995871 -1.24924 -2.4599 -13.3325 -0.945889 -4.63164 -0.912794 -3.16362 63.8212 -0.969874 20.8556 -0.489069 12.4923 -9.85754 1.40155 -3.42545 1.21461 -1.97886 -38.1978 -7.18342 -15.021 -5.39488 -10.6109 82.7629 -1.66986 24.4792 -1.4417 14.375 -177.109 -8.67527 -60.8585 -3.23929 -8.52854 -3.28226 -21.4333 2006.45 -19.9392 660.665 -6.23751 -9.51787 -6.28287 214.936 304.402 -28.2026 104.478 -8.48424 -24.2765 -9.02464 36.8957 -1098.64 -149.853 -412.254 -66.8334 -112.8 -62.0378 -169.991 -2091.25 -853.627 -1.14921e-05 -1.3735e-05 -6.01272e-05 0.000123346 -3.77501e-05 2.5967e-05 -0.000180555 0.110256 0.00229278 0.243605 -0.0384205 -0.000447033 -0.00347954 -0.0153649 0.346448 -0.0432035 0.00259873 -0.28353 0.0632804 -0.551861 0.184251 0.00483749 -2.39927 -0.203483 -2.1495 -0.0198501 0.00282374 3.70962 -0.327144 2.94374 -0.337863 -0.0022966 0.976373 0.0200693 0.326347 2.15724 0.375576 0.0266134 -0.0127057 -0.0729346 -0.323171 0.00492687 7.26169 0.0366051 -0.333848 -0.0814928 5.83439 -1.31158 2 11.3561 1.83347 -1.32596 0.140155 -45.9991 -3.88525 -16.1732 -41.2108 -16.5004 -4.11911 -0.026516 -0.104284 -6.05533e-06 -1.23961e-06 -7.03559e-05 0.000131011 -5.58581e-05 3.19535e-05 -0.000130227 0.107203 0.00224451 0.236858 -0.037347 -0.000180716 -0.00338302 -0.0148545 0.336852 -0.0419557 0.00277151 -0.275676 0.0616096 -0.536574 0.179198 0.00491597 -2.33281 -0.197775 -2.08996 -0.0192559 0.00338024 3.60688 -0.31787 2.86221 -0.328377 -0.0018316 0.949331 0.0196483 0.317309 2.09749 0.365174 0.025922 -0.00703116 -0.0709113 -0.31244 0.00479141 7.06056 0.0355923 -0.324005 -0.0842723 5.67276 -1.27694 1.9446 11.0416 1.78268 -1.2898 0.140347 -44.7249 -3.77626 -15.7252 -40.0693 -16.0433 -4.00454 -0.0222271 -0.0814824 -0.0380159 -0.0337265 -0.290776 0.566038 -0.171057 0.0834903 -0.677636 -0.0445954 -0.289413 -0.118537 -0.107841 -1.43813 0.24888 -0.592933 0.203133 -0.218102 11.9439 -0.00885286 4.03791 0.815862 2.27751 21.6847 2.72501 7.95513 2.14284 4.60898 11.2762 -2.83143 3.66686 -1.72666 2.41903 -9.02041 -0.410203 -3.57772 -0.161579 -1.07248 -0.170908 -1.59018 -45.4703 5.2077 -17.551 1.71515 4.24094 1.7822 -7.49769 -368.437 -0.589564 -124.143 -0.229037 -17.6563 -0.441515 -42.3171 623.441 59.1217 222.978 20.4313 46.3942 21.6597 84.9315 -106.62 -412.395 -0.0379286 -0.0350778 -0.280479 0.548269 -0.162706 0.0799128 -0.667418 -0.0434035 -0.284271 -0.115319 -0.106609 -1.4462 0.241959 -0.592522 0.197454 -0.221697 11.5669 -0.00889819 3.91061 0.792938 2.20499 21.044 2.64821 7.7212 2.08247 4.47296 10.8442 -2.75381 3.52519 -1.67942 2.32787 -8.84629 -0.399225 -3.50407 -0.157238 -1.04335 -0.166315 -1.55476 -45.215 5.06288 -17.4005 1.66746 4.12237 1.73265 -7.40251 -357.282 -0.567256 -120.387 -0.220754 -17.1605 -0.427295 -41.0381 605.405 57.4588 216.541 19.856 45.0895 21.0506 82.4891 -104.338 -404.729 -0.0666992 -0.0477184 -0.5778 -0.425462 0.646984 0.588881 -1.17419 -0.29798 -0.430928 -0.169191 -0.24386 -1.96051 0.192218 -0.824732 -0.0580183 -0.533234 23.8187 -2.27936 7.54461 -0.551209 4.80572 -16.2812 4.54384 -6.44446 0.310541 -3.98178 -42.7798 -6.93061 -15.3348 -3.83399 -9.26577 -15.5656 -2.66493 -5.55276 -1.01759 -1.53724 -0.973596 -2.09186 -61.2216 4.01725 -24.0147 1.23273 -1.23816 1.29203 -10.4634 -735.616 45.3607 -237.411 14.7552 9.60718 15.2922 -73.978 -467.915 81.9615 -176.399 39.3936 1.97164 30.2712 -73.8616 -183.602 -666.483 -0.0632661 -0.0426435 -0.565481 -0.410244 0.623131 0.574648 -1.12763 -0.289656 -0.414273 -0.164399 -0.234223 -1.82754 0.18694 -0.775594 -0.0563251 -0.502639 23.2348 -2.21575 7.36102 -0.535405 4.68812 -15.7644 4.42016 -6.24363 0.303623 -3.85776 -41.3983 -6.73733 -14.8442 -3.72684 -8.96945 -15.0101 -2.59049 -5.35717 -0.989183 -1.49373 -0.946399 -2.01976 -57.877 3.90694 -22.7984 1.1989 -1.20206 1.25656 -9.98887 -716.801 44.0945 -231.357 14.3433 9.33005 14.8654 -72.1045 -453.692 79.7331 -171.085 38.3179 1.9493 29.4478 -71.668 -177.415 -641.854 0.169587 0.144348 1.19679 -0.312586 -1.4244 -0.265148 3.00824 -0.0136325 0.975986 -0.0912218 0.536579 6.07734 -0.150572 2.24262 -0.213995 1.36364 -49.2305 0.746895 -17.3021 0.914735 -10.2884 -11.9644 -2.43175 -4.08649 -1.20756 -2.6185 94.4693 1.80013 30.6328 1.73934 17.956 39.9799 -0.0531792 13.1262 0.000629405 -0.707206 -0.0352916 4.26711 191.35 -3.11877 68.3869 -0.98751 -4.41529 -1.04404 25.8649 1519.36 -12.1842 525.493 -4.72319 -15.2437 -4.60355 188.085 -343.876 -50.4137 -117.188 -19.1092 -26.0793 -17.9531 -41.3047 472.178 1800.27 0.165931 0.142812 1.16122 -0.301675 -1.38884 -0.256441 2.93413 -0.0132083 0.952049 -0.0886257 0.523608 5.96063 -0.146371 2.19775 -0.208011 1.33625 -47.8171 0.726521 -16.8062 0.889751 -9.99322 -11.5898 -2.36297 -3.95865 -1.17301 -2.53696 91.9817 1.75113 29.8275 1.69179 17.4847 38.9541 -0.0512931 12.7901 0.0007564 -0.687003 -0.0341627 4.15821 187.132 -3.03176 66.8543 -0.959955 -4.29181 -1.01491 25.2697 1476.25 -11.8532 510.595 -4.59446 -14.8287 -4.47819 182.76 -333.524 -48.9899 -113.661 -18.5698 -25.3358 -17.446 -40.0637 459.823 1754.46 0.0871248 0.0795039 0.550256 -0.338306 0.373773 -0.584833 1.54961 -0.0457378 0.516976 -0.0705784 0.353714 3.36955 0.11251 1.28167 -0.0355138 0.94143 -22.6113 -0.0852984 -8.0131 0.402011 -4.73141 -12.9419 1.97968 -3.9849 1.20593 -2.47701 -24.6805 1.06126 -7.98947 1.1024 -4.78188 20.6129 -0.370146 6.89375 -0.103845 -0.573043 -0.143814 2.31922 106.325 2.37906 38.7964 0.704675 -0.705243 0.700807 15.2415 697.587 3.21687 242.639 0.206654 -6.63017 0.536556 87.8099 -371.904 33.8583 -118.391 9.8518 19.9565 10.8711 -34.7925 243.555 947.922 0.0861696 0.0807528 0.531627 -0.32578 0.357965 -0.566725 1.51961 -0.0444056 0.506996 -0.0685262 0.346567 3.34855 0.109436 1.27035 -0.0344508 0.929906 -21.9153 -0.0824972 -7.76782 0.391369 -4.5861 -12.5229 1.92685 -3.854 1.17407 -2.39578 -23.8162 1.03307 -7.70762 1.07275 -4.61294 20.1563 -0.359315 6.74124 -0.100766 -0.556309 -0.139618 2.268 104.896 2.31405 38.2286 0.685442 -0.684047 0.681686 14.9892 676.831 3.11874 235.439 0.198002 -6.45667 0.518688 85.2164 -360.443 32.9589 -114.718 9.5931 19.4334 10.5839 -33.693 237.822 927.339 -0.153969 -0.143426 -0.98904 0.438211 0.690272 0.26646 -2.73703 0.0672415 -0.729993 -0.0155241 -0.402307 -6.06905 0.107501 -1.73752 -0.091011 -0.924142 40.651 0.694982 14.1852 -0.0503009 8.41029 16.7562 -0.482372 5.24431 0.272149 3.46348 -45.8897 -5.48085 -15.9369 -4.41451 -9.35384 -36.4013 0.533873 -10.5523 0.155967 -0.229208 0.211487 -2.47429 -191.407 2.21586 -57.8771 0.719754 -1.97801 0.738526 -15.1725 -1254.23 -16.9298 -431.707 -4.47719 -1.91851 -4.91808 -153.338 481.442 -3.94548 154.888 -5.03262 9.31318 -2.39438 48.1379 -430.067 -1682.85 -0.15195 -0.14477 -0.956427 0.421211 0.679558 0.256137 -2.68111 0.0652784 -0.716458 -0.0152441 -0.395246 -6.01238 0.104459 -1.72664 -0.0886123 -0.92096 39.4177 0.675057 13.7563 -0.0496672 8.15538 16.1989 -0.472098 5.06743 0.262227 3.3481 -44.8972 -5.33091 -15.5888 -4.29359 -9.15097 -35.5692 0.518194 -10.3192 0.151335 -0.224187 0.205303 -2.42582 -188.441 2.15312 -57.0547 0.69938 -1.92579 0.717624 -15.014 -1217.28 -16.4469 -419.01 -4.34867 -1.84974 -4.77723 -148.843 466.32 -3.89538 149.991 -4.91505 9.00952 -2.34944 46.5953 -419.715 -1644.98 -0.00109798 -0.00329905 0.0171565 0.0349891 -0.301317 0.141356 -0.0208279 -0.0444398 -0.0123786 -0.0771633 -0.01524 -0.146039 0.00287471 -0.0505464 -0.131713 -0.0430138 -0.713563 0.722721 -0.194543 0.80667 -0.0299357 1.3352 -1.5147 0.39502 -1.71128 0.1938 19.9508 -2.56575 6.25162 -1.51851 3.71233 -0.28278 -0.394035 -0.142668 -0.130431 -0.684062 -0.145601 -0.0795319 -4.67267 0.0593159 -1.59816 0.000975517 -2.76253 -0.0174038 -0.565139 22.1026 -14.8257 6.48631 -4.66964 -16.5474 -4.688 1.56243 38.3373 -28.6193 11.8949 -10.2154 -32.4843 -11.2236 3.41843 -3.37499 -21.2099 -0.00137527 -0.00393599 0.0173963 0.0333538 -0.29182 0.137038 -0.0229759 -0.0432227 -0.0129515 -0.0750466 -0.0153772 -0.15726 0.00278619 -0.054249 -0.128082 -0.0448933 -0.708513 0.702611 -0.194079 0.784223 -0.0321156 1.28545 -1.47317 0.379746 -1.66421 0.185768 19.36 -2.49494 6.06569 -1.47664 3.60181 -0.299078 -0.383243 -0.146826 -0.126862 -0.665297 -0.141613 -0.0800763 -4.86323 0.0574865 -1.66085 0.000888375 -2.68636 -0.016983 -0.585334 21.7932 -14.4131 6.408 -4.53969 -16.0869 -4.55751 1.55322 37.0305 -27.8347 11.4823 -9.93544 -31.5909 -10.9156 3.29507 -3.4952 -21.8195 0.00108523 0.00326126 -0.0169759 -0.0346436 0.298255 -0.139908 0.0206062 0.0145906 0.00889248 0.0481267 0.00938229 0.144478 -0.142532 0.0377112 -0.02283 0.0217873 0.706153 -0.321351 0.268663 -0.737401 0.146766 -1.32193 1.96441 -0.443198 1.28363 -0.27137 -19.7477 1.77324 -5.69932 1.21023 -3.16085 0.279853 0.1297 0.111473 0.0494823 0.42692 0.0531146 0.0499468 4.62385 -2.98659 1.32375 -0.969145 -0.476777 -0.991982 0.296325 -21.8741 6.56665 -7.98613 2.22608 15.1225 2.18858 -3.12081 -37.9555 37.2457 -12.7753 13.1352 24.2885 13.439 -4.28923 3.34054 20.9919 0.0013638 0.00390144 -0.0172229 -0.0330158 0.288839 -0.135628 0.0227685 0.0142003 0.00956471 0.0468143 0.00968344 0.155788 -0.138575 0.0417847 -0.0221809 0.024264 0.701353 -0.312358 0.266161 -0.716873 0.145719 -1.27251 1.91042 -0.426577 1.24841 -0.261181 -19.1625 1.72438 -5.52864 1.17689 -3.06558 0.296305 0.126231 0.116519 0.0481546 0.415278 0.0516884 0.051319 4.81672 -2.90368 1.39436 -0.942241 -0.463219 -0.964445 0.324074 -21.5719 6.38286 -7.86658 2.1638 14.7015 2.12732 -3.06854 -36.6586 36.2222 -12.3382 12.7744 23.622 13.0697 -4.14166 3.46235 21.6112 -0.00255047 -0.00828812 0.046577 0.0884285 -0.803926 0.385709 -0.0487733 -0.0319296 -0.00638331 -0.0196872 0.00449614 -0.367624 0.0416928 -0.0745497 0.100958 -0.00242389 -1.9364 0.581443 -0.677441 0.571773 -0.422065 3.37396 -0.648765 1.30259 -1.19846 0.870166 53.2306 1.01182 17.4321 0.555718 10.6437 -0.663817 -0.283927 -0.134465 -0.109731 -0.176089 -0.098204 0.0145733 -11.7698 0.87153 -2.92107 0.26102 2.11166 0.244301 -0.288861 59.9717 -11.8385 20.6758 -3.80686 -11.6238 -4.01481 7.33214 96.8706 -11.3732 35.8919 -6.35235 -22.155 -5.26655 14.4268 -7.93207 -51.8396 -0.00328204 -0.00995734 0.0471511 0.0842424 -0.778658 0.373975 -0.0545264 -0.0310812 -0.00859399 -0.0191955 0.00291338 -0.397241 0.0405148 -0.0857878 0.0981177 -0.0103629 -1.92113 0.565097 -0.671516 0.555664 -0.41822 3.24721 -0.631898 1.25521 -1.16612 0.839118 51.6568 0.983129 16.9159 0.539843 10.3288 -0.70834 -0.276381 -0.151883 -0.106803 -0.171687 -0.0956008 0.0070072 -12.278 0.846905 -3.119 0.253634 2.05226 0.237375 -0.374322 59.1 -11.5056 20.3673 -3.69981 -11.2963 -3.90196 7.21785 93.549 -11.0793 34.6812 -6.1842 -21.5577 -5.12831 13.9525 -8.26947 -53.5248 -0.200796 0.0679677 -0.927229 -0.779285 -0.943444 1.24994 -3.54796 -0.00541324 -1.26675 -0.0789354 -0.846354 2.89601 -0.0287057 0.683141 -0.147828 0.188551 38.2066 -0.673846 12.0754 -0.967292 6.72706 -29.843 -0.452964 -9.81636 -0.646866 -6.05274 62.6445 0.256758 20.8751 0.151443 12.7023 -47.0916 -0.127288 -16.4849 -0.0233821 -0.817211 -0.0400309 -5.99298 91.5422 -0.583709 24.6274 -0.200543 -3.06472 -0.227565 4.1618 -1179.8 11.3902 -380.217 3.76582 17.1222 4.22705 -117.995 -857.887 -18.1435 -285.134 -3.05089 -19.7071 -4.79869 -93.7921 -555.808 -1327.99 -0.193376 0.0704836 -0.905865 -0.753677 -0.924266 1.21775 -3.43324 -0.00517999 -1.22614 -0.0766249 -0.819534 2.90799 -0.0278569 0.695035 -0.143633 0.201874 37.2372 -0.654623 11.7707 -0.939872 6.55891 -28.9393 -0.437865 -9.5183 -0.626977 -5.869 61.1399 0.251189 20.3741 0.148366 12.397 -45.6415 -0.123025 -15.9794 -0.0224765 -0.793477 -0.0386517 -5.8104 90.939 -0.566415 24.5912 -0.194626 -2.97772 -0.220892 4.26303 -1148.95 11.0632 -370.298 3.65779 16.635 4.10614 -114.932 -832.647 -17.592 -276.734 -2.94833 -19.1235 -4.64809 -91.0211 -539.123 -1283.98 -0.342033 0.141017 -1.6899 -1.63738 -0.128523 1.63521 -6.03475 -0.30547 -2.08561 -0.153433 -1.24883 6.04037 0.045139 1.87932 0.0169539 1.12415 69.6746 -3.0237 22.3572 -2.26637 12.5114 -62.6785 4.15439 -19.6004 1.41535 -11.8788 8.83995 2.51948 4.84537 1.64234 3.44557 -80.0593 -2.83986 -27.415 -1.0193 -1.55948 -0.981127 -9.66929 191.263 0.983813 61.0022 0.384136 0.42625 0.394043 18.4321 -2151.95 57.7036 -700.435 18.4494 41.5597 19.359 -222.285 -1801.55 59.7931 -579.283 25.9116 11.8003 23.3322 -176.704 -944.687 -2167.51 -0.327438 0.149233 -1.65499 -1.58094 -0.144127 1.59663 -5.82225 -0.296779 -2.0126 -0.148841 -1.20493 6.12714 0.0440368 1.9122 0.0167629 1.14412 67.9896 -2.93841 21.8199 -2.20187 12.215 -60.7298 4.04636 -18.9854 1.38159 -11.5055 9.23017 2.45395 4.92387 1.59993 3.47829 -77.4403 -2.75917 -26.5207 -0.990358 -1.51325 -0.953206 -9.35575 191.291 0.959668 61.0926 0.374497 0.420283 0.384147 18.5183 -2097.39 56.0737 -682.721 17.9281 40.373 18.8122 -216.695 -1747.57 58.2719 -561.855 25.2437 11.5777 22.7347 -171.333 -914.965 -2087.55 -0.270133 0.0894862 -1.25797 -1.1028 -0.735798 1.39601 -4.77233 -0.110847 -1.40054 -0.14622 -0.845688 3.81863 -0.0847499 1.62817 0.076817 1.16789 51.8386 -1.01278 16.9839 -1.59448 9.3281 -42.2312 0.695208 -13.423 0.118027 -7.91845 48.934 -0.803397 17.0074 -0.328072 10.9577 -63.3389 -1.08833 -19.4861 -0.318922 -1.45381 -0.285763 -5.41051 120.765 -1.75266 47.7396 -0.605405 1.65477 -0.586286 21.0797 -1600.79 17.4809 -528.238 5.63464 29.0353 6.06273 -172.742 -1214 -0.0560501 -394.515 -0.621195 -8.07408 1.27735 -122.815 -747.55 -1791.94 -0.259976 0.0933397 -1.22935 -1.06646 -0.725429 1.36085 -4.61645 -0.107657 -1.35378 -0.141991 -0.817402 3.84558 -0.0823252 1.62744 0.0748348 1.16224 50.5307 -0.98392 16.5563 -1.54941 9.09589 -40.9505 0.679629 -13.0135 0.117597 -7.67596 47.9103 -0.778924 16.6475 -0.317376 10.7211 -61.3747 -1.05712 -18.8759 -0.309717 -1.41196 -0.277458 -5.23677 120.202 -1.70249 47.3472 -0.588114 1.61198 -0.569516 20.8075 -1559.08 16.9802 -514.488 5.4732 28.2125 5.88929 -168.254 -1178.24 0.0159898 -382.866 -0.577997 -7.79601 1.26743 -119.164 -724.987 -1731.89 0.00319751 0.00892746 -0.0127452 -0.0323987 0.183241 -0.0781893 0.0587766 0.0673542 0.0292641 0.101895 0.0351509 0.386266 -0.00164649 0.136423 0.151476 0.106825 0.536135 -0.88246 0.13926 -0.952811 -0.0262953 -1.23229 1.70564 -0.414488 1.70164 -0.208868 -12.1145 0.132207 -3.6766 0.131421 -2.13107 0.790244 0.597821 0.349804 0.196674 0.904363 0.218668 0.172172 12.2704 -0.0320784 4.25468 0.0156436 3.17958 0.0384601 1.54071 -16.6683 18.124 -4.75189 5.76014 19.5673 5.76064 -1.0347 -35.3433 32.3141 -11.9218 11.3928 32.3257 12.219 -4.11217 9.38676 57.0564 0.00358677 0.00981118 -0.0135026 -0.0304668 0.176378 -0.0753976 0.06138 0.06551 0.0298756 0.0991043 0.0350458 0.399273 -0.00158707 0.140568 0.147306 0.108635 0.544135 -0.857874 0.143051 -0.926258 -0.0208943 -1.17832 1.65906 -0.396279 1.65502 -0.198946 -11.7197 0.128942 -3.55492 0.128068 -2.06009 0.805827 0.581452 0.352709 0.191293 0.879597 0.212681 0.17167 12.4274 -0.0309003 4.30292 0.0153037 3.09205 0.0374898 1.55371 -16.6768 17.6191 -4.77765 5.59964 19.022 5.6001 -1.05893 -33.984 31.4316 -11.4626 11.0819 31.44 11.8851 -3.95374 9.4586 57.3351 0.0243315 0.0407308 0.0492048 -0.451918 0.0604454 0.409199 0.441198 0.0285837 0.165811 0.0696179 0.0915341 1.76496 -0.215607 0.635657 -0.190115 0.364818 -1.96968 -0.346177 -0.671744 -1.13741 -0.25771 -17.281 -1.72867 -6.03125 -0.877382 -3.87469 -3.86237 5.7454 -1.5984 3.44115 -1.00569 5.90599 0.263244 2.14014 0.0989112 0.631577 0.102859 0.833411 56.0942 -4.50807 19.7077 -1.46919 -3.96395 -1.52058 7.25912 60.2287 7.24765 20.4154 2.45488 23.5452 2.66398 7.02406 -496.526 -38.6127 -171.68 -14.1874 -21.0456 -13.7494 -61.3485 70.0023 336.753 0.0259433 0.0450128 0.0425304 -0.434452 0.0502179 0.40086 0.449219 0.0278945 0.168021 0.0678423 0.0931537 1.82948 -0.209569 0.655955 -0.184725 0.377525 -1.80582 -0.335901 -0.616556 -1.10513 -0.228219 -16.7074 -1.67765 -5.83202 -0.850655 -3.74757 -3.47195 5.58816 -1.45919 3.34721 -0.920639 5.92165 0.25686 2.14111 0.0964889 0.615436 0.100343 0.830736 56.9174 -4.38182 19.9564 -1.42805 -3.85155 -1.47801 7.32436 56.3113 7.03276 19.0971 2.38229 22.8772 2.58548 6.57652 -480.954 -37.483 -166.307 -13.7722 -20.4162 -13.3468 -59.4362 69.6507 336.318 -0.00722651 -0.0122904 -0.0157919 0.132116 0.00837943 -0.12565 -0.131023 -0.0671572 -0.0365507 -0.0539082 -0.0170161 -0.532224 0.0730898 -0.10458 0.0881878 -0.048658 0.633556 0.676064 0.129587 0.813521 0.00333247 5.05186 0.920238 2.03019 0.0214664 1.33776 -0.597844 4.66299 -0.724081 2.92619 -0.470983 -1.75385 -0.597716 -0.52316 -0.230846 -0.481861 -0.21164 -0.134377 -16.9116 1.52864 -4.11597 0.455223 1.84214 0.412027 -0.332425 -19.3876 -13.9522 -4.79201 -4.52261 -16.7857 -4.90415 -0.472652 145.151 19.2423 55.3076 9.60407 1.64629 8.16914 23.6396 -20.7876 -100.634 -0.00770214 -0.0135495 -0.0137841 0.126994 0.0106762 -0.123056 -0.133378 -0.0653274 -0.0375495 -0.0524602 -0.0177732 -0.551009 0.0710458 -0.11289 0.0857085 -0.0540547 0.583692 0.657135 0.115183 0.790759 -0.0033684 4.88389 0.893821 1.96444 0.0201546 1.29485 -0.665086 4.53327 -0.732094 2.84474 -0.474849 -1.75827 -0.581429 -0.52648 -0.224546 -0.468914 -0.205876 -0.136689 -17.1459 1.48589 -4.23686 0.442482 1.79035 0.400481 -0.40195 -18.1856 -13.5615 -4.43671 -4.39599 -16.3161 -4.76692 -0.384761 140.593 18.6916 53.5932 9.3315 1.58694 7.93645 22.9218 -20.6811 -100.475 0.114092 0.131103 0.703937 -0.718733 -0.348097 -0.134971 2.03491 -0.00793972 0.734971 -0.0360195 0.500767 5.57566 0.107257 2.16632 0.0653771 1.51067 -28.8947 -0.294378 -9.28206 -0.42251 -5.01364 -27.4935 1.27543 -8.57077 1.09985 -5.37159 23.2697 5.01618 8.98683 2.48692 6.02002 27.0932 -0.0243727 9.55778 -0.0210229 -0.250544 -0.0158766 3.51281 176.138 2.28269 65.2178 0.773903 1.43532 0.829686 26.1832 891.115 7.92348 290.248 2.62529 10.7912 2.10048 92.0035 -790.053 15.7491 -253.522 4.73463 14.3649 6.21891 -76.9372 320.271 1337.51 0.114101 0.134972 0.677075 -0.691965 -0.350313 -0.127081 2.00661 -0.00757773 0.724045 -0.0348102 0.492657 5.57845 0.104378 2.15887 0.0637387 1.50045 -27.9429 -0.285271 -8.97425 -0.409736 -4.84378 -26.6005 1.24446 -8.28875 1.07275 -5.19537 23.0181 4.87988 8.86954 2.41995 5.93258 26.5913 -0.0224395 9.37657 -0.0200007 -0.241731 -0.0149758 3.44381 174.554 2.22139 64.5129 0.753087 1.39917 0.807336 25.8272 863.315 7.6844 281.165 2.54621 10.4702 2.03577 89.1045 -765.649 15.3964 -245.644 4.63428 14.0315 6.07683 -74.5109 313.601 1312.79 -0.13237 -0.147328 -0.878948 0.727491 1.14316 -0.0776066 -2.35736 0.0583752 -0.814754 0.130037 -0.549882 -6.24864 -0.121315 -2.30907 0.145838 -1.48724 36.1045 0.505602 11.8485 0.462886 6.75206 27.8354 -1.22503 8.53751 -0.794265 5.74141 -75.9456 -6.12306 -25.7968 -2.61903 -15.6775 -31.3707 0.463805 -10.7422 0.137243 1.07239 0.180837 -3.7557 -197.221 -2.58143 -70.5422 -0.773891 2.98419 -0.788584 -26.824 -1113.73 -12.7373 -367.913 -3.4522 -12.1471 -3.4405 -120.352 799.942 -14.6724 254.015 -3.22406 -8.42076 -4.79156 75.3218 -370.743 -1531.39 -0.131587 -0.150072 -0.847904 0.701099 1.12229 -0.0792342 -2.3176 0.0566291 -0.800768 0.126243 -0.539892 -6.2186 -0.118039 -2.29293 0.141642 -1.47482 34.9667 0.490731 11.4742 0.44909 6.53685 26.9447 -1.19506 8.26044 -0.775325 5.55742 -74.1996 -5.95586 -25.2021 -2.54822 -15.3154 -30.7279 0.449814 -10.5207 0.133042 1.04099 0.175409 -3.67742 -194.757 -2.51168 -69.5905 -0.753019 2.89825 -0.767315 -26.417 -1080.05 -12.3667 -356.773 -3.35079 -11.7906 -3.33927 -116.7 775.491 -14.3419 246.201 -3.16277 -8.24619 -4.68628 72.9668 -362.477 -1500.19 -0.11165 -0.128368 -0.686223 0.710675 0.276719 0.163776 -1.99153 0.0900768 -0.607861 0.0329197 -0.27667 -5.46029 -0.130016 -1.57451 0.0781426 -0.719144 28.1664 0.91929 8.98339 0.964208 4.71753 27.1852 -4.88407 9.82909 -2.15206 6.23188 -18.5372 -4.95474 -6.16686 -2.88755 -3.42019 -26.5165 0.752714 -8.36742 0.251353 0.224547 0.27711 -2.43226 -172.503 -2.75901 -52.4066 -0.914037 1.57425 -0.897074 -14.0282 -868.641 -20.736 -281.596 -6.69301 -21.8854 -6.61228 -88.4672 781.19 -85.0344 276.646 -28.0493 -34.6141 -28.5089 102.933 -313.458 -1309.35 -0.111697 -0.132245 -0.65992 0.684193 0.280804 0.155126 -1.96418 0.0874411 -0.60037 0.0317982 -0.274714 -5.46483 -0.126505 -1.58297 0.0758074 -0.730562 27.2361 0.892883 8.68431 0.93644 4.55616 26.3019 -4.75311 9.51263 -2.09578 6.03208 -18.4132 -4.82012 -6.12647 -2.80946 -3.40403 -26.0283 0.730619 -8.21842 0.243955 0.21647 0.268978 -2.39293 -170.99 -2.6845 -52.0465 -0.889334 1.52707 -0.872851 -14.0055 -841.492 -20.1422 -272.762 -6.50133 -21.2574 -6.42267 -85.6693 757.054 -82.7619 268.136 -27.3029 -33.7193 -27.7492 99.7898 -306.956 -1285.3 -0.0691861 -0.0452784 -0.598066 -0.504436 0.584463 0.669707 -1.21702 -0.425213 -0.363582 -0.0344739 -0.210185 -1.85144 0.00791659 -0.646992 0.303681 -0.384785 24.6593 -3.00217 8.32521 -0.747038 5.37083 -19.3039 9.3099 -6.54162 3.19789 -3.50807 -38.6192 13.4747 -12.9436 8.11931 -7.64048 -16.1292 -3.79258 -5.01831 -1.23432 -0.345646 -1.26069 -1.43141 -57.7212 0.154912 -19.8833 -0.0304168 6.34454 -0.0762925 -7.0537 -761.632 60.1802 -256.391 19.0914 13.5754 19.9621 -87.0226 -554.789 172.383 -188.073 61.4072 56.5908 56.9092 -65.361 -190.225 -676.216 -0.0654143 -0.0396326 -0.585813 -0.486447 0.561331 0.653589 -1.16689 -0.413353 -0.34799 -0.0333952 -0.200991 -1.7081 0.00775096 -0.598303 0.295371 -0.355609 24.065 -2.91846 8.12432 -0.72572 5.24022 -18.6922 9.05459 -6.3343 3.11129 -3.39484 -37.3195 13.103 -12.508 7.89554 -7.38242 -15.5369 -3.6868 -4.83042 -1.19987 -0.334975 -1.22551 -1.3752 -54.193 0.151745 -18.6877 -0.0292118 6.17093 -0.0738105 -6.64216 -742.362 58.5018 -249.901 18.5589 13.1865 19.4054 -84.8177 -537.946 167.657 -182.363 59.7244 55.0612 55.3507 -63.3778 -183.668 -650.268 0.00191509 0.00163617 0.0141538 -0.0260374 0.00886519 -0.00623939 0.0341015 -0.0350807 -0.00544522 -0.118451 0.00448527 0.069617 0.25714 0.0112276 -0.191475 0.0178193 -0.581531 0.118395 -0.231261 0.400589 -0.109736 -0.997559 3.27887 -0.0822917 1.27753 0.00720395 -0.584981 -2.62539 0.195666 -1.61163 0.289408 0.453791 -0.309889 0.00279788 -0.117283 -1.0478 -0.135461 -0.0898384 2.19957 5.39019 0.482803 1.7474 -4.01259 1.75941 -0.0310197 17.9402 -2.39877 6.75813 -0.912141 -8.20118 -0.736101 2.80816 -28.6807 62.5489 -4.81917 23.772 24.2496 22.1227 1.37687 5.36287 20.5221 0.00190289 0.00168753 0.0136669 -0.0252277 0.00846679 -0.00601306 0.0335187 -0.0341072 -0.00517283 -0.115167 0.00443529 0.0697153 0.250019 0.011594 -0.18617 0.0177334 -0.563471 0.115128 -0.224202 0.389507 -0.106297 -0.968233 3.18811 -0.0794372 1.24219 0.00735811 -0.563713 -2.55264 0.191943 -1.56697 0.282415 0.444426 -0.30129 0.00379693 -0.114029 -1.01875 -0.131703 -0.0869854 2.18113 5.24091 0.483629 1.699 -3.90141 1.71068 -0.0254016 17.4031 -2.33259 6.55749 -0.886959 -7.97431 -0.715797 2.72586 -27.8538 60.8175 -4.67466 23.114 23.5787 21.5104 1.34254 5.24269 20.1126 0.021349 0.0182674 0.160033 -0.294078 0.0965886 -0.0650053 0.3804 0.0908397 0.101126 0.0181343 0.0269662 0.778594 -0.075395 0.124913 -0.295655 0.054889 -6.57404 -0.120111 -2.12389 -0.239905 -1.20449 -11.2659 -1.08711 -3.93859 -0.759297 -2.10386 -6.36949 -2.20563 -2.35945 -1.23732 -1.43971 5.06308 0.813011 1.46498 0.322153 0.173368 0.287403 0.338933 24.6138 -1.57548 5.39054 -0.479919 -6.18797 -0.483085 -0.116687 202.796 2.89647 66.3022 1.12208 5.41422 0.963695 21.2077 -323.895 -24.415 -112.117 -11.9347 -17.3165 -10.1139 -40.5245 59.8413 229.187 0.0212671 0.0189669 0.154416 -0.28483 0.0920074 -0.0625375 0.374374 0.0883465 0.0998407 0.0176661 0.0271452 0.782298 -0.073292 0.129899 -0.287439 0.0584518 -6.36759 -0.116631 -2.05692 -0.233088 -1.16615 -10.9327 -1.0563 -3.82233 -0.737726 -2.04117 -6.12991 -2.14412 -2.27294 -1.20274 -1.38709 4.96279 0.790695 1.43783 0.3133 0.168867 0.279517 0.334093 24.4617 -1.53153 5.41826 -0.466527 -6.01599 -0.469603 -0.0541164 196.678 2.81309 64.2981 1.08998 5.26071 0.935953 20.564 -314.518 -23.7254 -108.874 -11.5992 -16.8265 -9.82888 -39.3546 58.5375 224.82 -0.300344 0.264943 -0.958459 -1.24897 -1.29604 1.10051 -5.30622 0.144039 -1.96448 -0.0365237 -1.29405 11.1804 -0.0452589 3.55548 0.349653 2.0724 39.518 0.83679 12.4236 -0.639053 6.77631 -47.8308 -4.87611 -15.2214 -3.63305 -9.63224 86.0807 -4.08966 29.5549 -2.36921 18.1733 -70.4256 1.15688 -25.2728 0.519432 -0.500186 0.404264 -9.60692 352.293 -0.879907 113.948 -0.297208 7.45819 -0.280125 35.6224 -1220.55 -19.7827 -391.987 -5.49848 10.2703 -6.16699 -120.677 -1374.99 -108.649 -447.189 -32.6778 -81.3639 -32.5405 -139.177 -831.194 -1448.67 -0.289091 0.26455 -0.938731 -1.20803 -1.27112 1.07387 -5.13326 0.140181 -1.90133 -0.0353161 -1.25288 11.0163 -0.0439205 3.50566 0.340128 2.04429 38.5637 0.814496 12.1264 -0.62036 6.61732 -46.3842 -4.73702 -14.7585 -3.52931 -9.34004 84.0603 -3.97395 28.8582 -2.30182 17.7434 -68.2448 1.126 -24.4955 0.505453 -0.484596 0.393493 -9.31463 345.587 -0.853757 111.812 -0.288403 7.25496 -0.271783 34.9776 -1189.63 -19.2529 -382.096 -5.35208 9.9654 -6.00222 -117.659 -1334.57 -105.563 -434.011 -31.7442 -79.0506 -31.6113 -135.049 -806.134 -1397.13 0.309537 -0.272797 0.988884 1.29159 1.29116 -1.11102 5.46839 -0.0198266 1.90137 0.220734 1.22935 -11.5134 0.24454 -3.8642 0.0682359 -2.38203 -40.7737 -0.235414 -13.6248 1.13016 -7.38018 49.4618 5.44213 15.6492 4.20911 9.76727 -85.7664 4.33693 -29.5419 2.5499 -18.3335 72.5768 -0.0532943 24.9543 -0.162555 2.13686 -0.0550973 8.84315 -362.8 5.05487 -121.598 1.59577 1.29707 1.69975 -41.0123 1259.35 7.48895 421.043 1.48826 -20.2849 2.24002 141.308 1421.86 120.018 460.684 35.3135 92.8075 35.3684 142.397 856.578 1493.52 0.297883 -0.272533 0.968654 1.24914 1.26692 -1.08429 5.28965 -0.0194156 1.83953 0.214415 1.1897 -11.3473 0.237678 -3.80826 0.0661784 -2.3468 -39.7917 -0.22982 -13.2968 1.09782 -7.2059 47.9639 5.28716 15.1723 4.08925 9.47006 -83.7729 4.21425 -28.8516 2.47742 -17.9028 70.325 -0.0530414 24.1819 -0.15848 2.07585 -0.0540195 8.57071 -355.955 4.913 -119.301 1.55097 1.25763 1.65206 -40.2353 1227.5 7.3006 410.396 1.45322 -19.7016 2.18433 137.735 1380.03 116.613 447.092 34.3055 90.1742 34.3594 138.166 830.713 1440.17 0.449312 -0.428852 1.52721 2.13542 0.818109 -1.32025 7.92945 0.161679 2.6043 0.237732 1.67489 -18.1366 0.0250678 -6.5636 0.0546222 -4.12642 -63.0075 1.69469 -20.2307 2.12032 -10.8428 81.751 5.70373 25.2644 5.10823 15.6535 -54.6178 5.65395 -20.2228 2.84471 -13.4889 105.203 1.60888 34.8197 0.393797 2.36908 0.504038 11.3476 -571.889 0.413685 -201.665 0.19889 0.934677 0.170863 -74.7461 1946.45 -30.7847 633.816 -11.0662 -39.0373 -10.4666 201.047 2349.82 135.26 749.823 35.3648 117.944 37.7018 223.971 1241.43 2049 0.430557 -0.431911 1.49957 2.06261 0.819064 -1.29194 7.65394 0.156918 2.51338 0.230726 1.61702 -17.9473 0.024191 -6.48645 0.052766 -4.07511 -61.5641 1.64585 -19.7714 2.05946 -10.6042 79.2247 5.53707 24.4758 4.96005 15.1653 -53.8876 5.49211 -19.9248 2.76212 -13.2732 101.795 1.56181 33.689 0.382014 2.29973 0.489159 10.9769 -562.612 0.398403 -198.272 0.192148 0.901594 0.164876 -73.411 1898.75 -29.893 618.339 -10.7471 -37.9121 -10.1637 196.177 2279.71 131.347 727.351 34.324 114.548 36.5975 217.18 1202.67 1967.69 0.708035 -1.74367 -0.78924 3.7375 7.24155 -0.3847 12.5059 1.0162 4.64946 1.04524 3.2863 -73.287 0.86442 -23.8399 0.0705095 -14.0577 32.2983 3.0248 10.9011 2.35804 5.75217 143.157 4.21196 49.8256 7.43713 32.818 -480.419 -4.32485 -159.113 -3.44458 -96.2539 165.969 9.27856 59.7322 3.13642 9.67262 3.42877 22.8194 -2306.19 17.6698 -757.089 5.6523 0.633591 5.7382 -244.587 -995.069 -64.3242 -334.915 -22.9896 -50.8608 -22.1219 -113.252 4115.54 126.138 1420.34 44.4737 177.639 48.351 503.609 1958.76 -267.801 0.680832 -1.71334 -0.749736 3.61754 7.06939 -0.383992 12.0923 0.987713 4.49809 1.01578 3.18148 -71.6338 0.840258 -23.3055 0.0681435 -13.7441 31.0406 2.93874 10.4776 2.29016 5.5186 138.876 4.08487 48.3387 7.22308 31.8433 -468.054 -4.21137 -155.022 -3.35374 -93.7779 160.776 9.01855 57.8777 3.04849 9.40022 3.3327 22.1196 -2250.21 17.1758 -738.758 5.49426 0.607386 5.57776 -238.697 -960.037 -62.4956 -323.138 -22.3376 -49.3993 -21.4935 -109.275 3995.51 122.445 1378.95 43.1681 172.564 46.9395 488.952 1899.23 -289.923 -0.356137 1.50313 2.20636 -2.34433 -6.45109 -0.713642 -6.29248 -0.572916 -2.44213 -0.858444 -1.82588 63.0968 -0.203038 20.6021 0.0943089 12.0374 -90.7248 2.53925 -30.3828 1.26392 -17.6858 -89.8241 -1.95656 -33.4765 -1.702 -23.2011 427.764 -5.16728 136.219 -5.4559 79.98 -83.5179 -5.21419 -30.9675 -1.95145 -7.81158 -2.07026 -12.4469 1984.69 -3.86986 653.153 -1.05736 2.70275 -1.05624 212.25 2799.6 -46.3851 937.37 -13.2808 -19.4144 -14.2841 315.253 -2582.59 -65.9979 -933.729 -20.9822 -54.6305 -26.3288 -364.004 -985.731 2190.14 -0.342917 1.46944 2.13745 -2.27213 -6.28497 -0.68948 -6.08847 -0.556897 -2.36451 -0.834443 -1.76921 61.5156 -0.197317 20.0871 0.0918793 11.7375 -88.0515 2.46993 -29.4876 1.23004 -17.1632 -87.1969 -1.89775 -32.502 -1.6513 -22.5294 416.332 -5.02137 132.585 -5.30276 77.8487 -80.9415 -5.06844 -30.0213 -1.89693 -7.59323 -2.01243 -12.0722 1933.2 -3.76064 636.228 -1.02742 2.63172 -1.02632 206.762 2718.76 -45.1212 910.302 -12.9197 -18.9001 -13.8954 306.15 -2508.39 -64.0815 -906.96 -20.3685 -53.0491 -25.5676 -353.609 -956.098 2142.53 0.530267 -1.34281 -0.801111 2.37976 1.68009 0.984848 9.37369 1.29186 3.33598 1.01539 2.37026 -56.3917 0.665633 -17.5426 0.211473 -10.3318 32.8745 1.14289 10.6922 -0.0866261 5.27097 91.1697 -4.81381 33.7324 -0.601965 20.8356 -111.6 1.11175 -29.072 2.10766 -16.2536 124.434 11.6498 43.4639 4.52578 9.30423 4.3547 15.8294 -1774.04 13.6069 -565.592 4.1731 3.78342 4.18471 -171.244 -1013.76 -25.6408 -332.903 -9.89928 -0.602153 -10.8306 -107.203 2621.16 -63.386 942.968 -4.88083 10.7836 -5.00749 365.347 1468.77 -311.862 0.511599 -1.31504 -0.769673 2.30523 1.64845 0.952356 9.07882 1.2559 3.23174 0.987002 2.29738 -55.0273 0.647082 -17.1227 0.205399 -10.0853 31.7736 1.11004 10.3324 -0.0855726 5.08606 88.4793 -4.68594 32.742 -0.589516 20.224 -109.002 1.07766 -28.432 2.04688 -15.903 120.675 11.3255 42.1551 4.39987 9.04417 4.23351 15.3555 -1729.04 13.2276 -551.309 4.05674 3.67409 4.06801 -166.965 -981.76 -24.906 -322.372 -9.6171 -0.557781 -10.5224 -103.793 2545.4 -61.7353 915.775 -4.78431 10.4039 -4.90668 354.857 1425.32 -318.709 0.172861 0.141327 1.24003 -0.249912 -1.52 -0.320405 3.06483 -0.229451 1.096 -0.174325 0.644598 5.94289 -0.0621954 2.23191 -0.315411 1.37248 -51.0176 -2.14044 -16.4544 -1.12214 -9.45158 -9.56765 -1.21784 -3.15428 -0.893881 -2.32011 100.786 -3.95349 34.652 -2.31307 21.7171 40.7255 -1.96312 14.2712 -0.67159 -1.44129 -0.681909 5.24719 187.041 -1.26723 67.6642 -0.457168 -6.54264 -0.473565 26.1624 1574.6 47.3482 514.23 15.6533 26.8023 15.4171 164.131 -275.011 -26.3811 -91.5417 -6.54543 -19.4794 -8.24644 -30.0615 480.945 1813.98 0.168804 0.13914 1.20399 -0.241409 -1.48063 -0.310574 2.98641 -0.223063 1.06782 -0.169448 0.628071 5.81452 -0.0604516 2.1822 -0.306635 1.34175 -49.5696 -2.08093 -15.987 -1.09082 -9.18266 -9.27234 -1.18311 -3.05663 -0.868347 -2.24952 98.0846 -3.84338 33.7225 -2.24856 21.1339 39.6547 -1.90846 13.8952 -0.652887 -1.40093 -0.662916 5.10837 182.62 -1.23169 66.0438 -0.444363 -6.36059 -0.460303 25.5228 1530.27 46.0322 499.747 15.2182 26.0549 14.9886 159.504 -266.812 -25.6312 -88.8091 -6.35704 -18.925 -8.01108 -29.1608 468.131 1766.58 0.0980285 0.089238 0.612905 -0.350319 0.306458 -0.581956 1.74376 -0.159356 0.640054 -0.0856858 0.37795 3.78336 0.140589 1.18981 0.139085 0.820501 -25.1841 -1.60992 -8.13836 -0.754392 -4.58981 -13.3977 3.08814 -5.5476 1.77306 -3.38371 -20.2048 1.0322 -5.60904 0.618103 -2.87384 23.1963 -1.37191 8.27409 -0.431788 -0.70031 -0.474655 3.13922 119.396 2.97018 38.3407 0.882625 2.95924 0.927151 11.8467 776.947 34.7571 254.058 11.3459 17.3534 11.4913 81.354 -384.967 54.9674 -149.819 16.5632 30.7195 17.7467 -64.9743 274.085 1066.12 0.0970002 0.090759 0.592009 -0.336964 0.291658 -0.563627 1.7104 -0.154866 0.627346 -0.0831999 0.370548 3.76226 0.136744 1.18482 0.135324 0.81461 -24.4059 -1.56482 -7.88595 -0.732926 -4.44619 -12.9566 3.00492 -5.37019 1.72574 -3.27538 -19.436 1.00502 -5.38362 0.601998 -2.75203 22.6861 -1.33324 8.08937 -0.419595 -0.679915 -0.461262 3.06733 117.843 2.88894 37.8651 0.858508 2.8792 0.901806 11.7151 753.768 33.784 246.466 11.0283 16.861 11.1696 78.914 -372.962 53.4894 -145.214 16.1208 29.9029 17.2712 -63.0174 267.665 1043.15 0.146759 0.13615 0.925549 -0.424534 -0.437904 -0.343651 2.60968 -0.151618 0.743755 0.012429 0.414934 5.76594 -0.0739162 1.63528 0.227428 0.920913 -38.0361 -1.94335 -12.3212 -1.00486 -7.02456 -16.2302 -0.79563 -4.75657 -0.518531 -2.96856 29.1685 4.14581 10.6418 2.69538 6.72805 34.7112 -1.28392 10.4852 -0.414035 0.197558 -0.449387 2.78343 181.897 -1.51374 54.679 -0.514796 4.83391 -0.529729 14.1112 1173.5 42.4497 384.338 13.782 23.4414 13.7702 123.598 -466.298 -20.3899 -143.821 -6.21055 -13.9077 -6.88822 -40.4833 410.12 1603.28 0.145016 0.137875 0.894518 -0.407749 -0.434463 -0.331091 2.55796 -0.147315 0.730065 0.0122398 0.407662 5.72143 -0.0718017 1.62849 0.221255 0.918577 -36.8715 -1.88883 -11.9428 -0.97624 -6.80729 -15.6843 -0.770402 -4.59213 -0.501704 -2.86624 28.6485 4.03291 10.4434 2.62212 6.5998 33.9319 -1.24744 10.256 -0.402245 0.193459 -0.436602 2.72706 179.273 -1.4704 53.9715 -0.500083 4.70267 -0.514595 13.9908 1138.71 41.2595 372.928 13.3956 22.776 13.3841 119.917 -451.535 -19.764 -139.21 -6.01598 -13.4752 -6.67534 -39.1456 400.373 1567.91 -0.00955153 -0.0158656 -0.019366 0.178952 -0.0295315 -0.161831 -0.173183 -0.0849144 -0.0611086 -0.0865745 -0.0366003 -0.687595 0.00459028 -0.222704 -0.116273 -0.136391 0.775353 0.829024 0.275026 0.907541 0.154764 6.84321 1.37776 2.27106 0.413221 1.41559 1.901 -8.94723 0.448219 -3.13821 0.216934 -2.31822 -0.755933 -0.80483 -0.248177 -0.772578 -0.26286 -0.286963 -21.8542 0.0918771 -7.15544 -0.000987369 -2.4453 -0.0280979 -2.3027 -23.71 -17.1087 -8.25493 -5.47075 -18.7305 -5.53722 -2.98179 196.625 28.5814 65.7364 10.9687 9.59525 9.3837 22.024 -27.4769 -131.772 -0.0101814 -0.0175431 -0.0167513 0.172059 -0.0253667 -0.158521 -0.176306 -0.0826026 -0.0620778 -0.0842363 -0.0372123 -0.712923 0.00443728 -0.231367 -0.113101 -0.14154 0.711109 0.805793 0.253094 0.882102 0.141731 6.61654 1.33837 2.19556 0.400827 1.36864 1.73743 -8.70015 0.398656 -3.05182 0.188544 -2.32414 -0.73535 -0.80611 -0.241427 -0.751708 -0.255709 -0.287 -22.179 0.0887903 -7.26812 -0.00113478 -2.37859 -0.0274975 -2.34312 -22.1732 -16.6293 -7.73172 -5.31742 -18.2054 -5.38201 -2.80021 190.467 27.7662 63.6742 10.6562 9.31129 9.11528 21.3306 -27.337 -131.601 0.00489484 0.00815294 0.0100086 -0.0914818 0.0126857 0.0833335 0.0887564 0.0278533 0.0333564 0.0593696 0.0181171 0.353341 -0.220197 0.0969656 0.0726069 0.0530861 -0.400772 -0.362124 -0.12975 -0.47677 -0.048095 -3.49825 -1.77003 -1.29264 -1.12875 -0.792087 -0.811858 6.15318 0.0333262 3.52599 0.128637 1.18811 0.248691 0.430534 0.0945835 0.528781 0.102575 0.16425 11.2304 -4.6132 3.3107 -1.49606 1.52606 -1.50875 0.819685 12.2561 7.4771 4.01177 2.57024 9.83945 2.29904 1.30138 -100.514 -35.0436 -36.1289 -13.621 -22.4963 -12.3036 -13.7679 14.0824 67.6099 0.00521894 0.00901514 0.00866315 -0.0879527 0.0106142 0.0816276 0.0903687 0.0271024 0.0338005 0.0577559 0.0184509 0.36636 -0.214085 0.101903 0.0706209 0.0562034 -0.36769 -0.351955 -0.118799 -0.46341 -0.0422677 -3.38227 -1.72037 -1.25036 -1.09699 -0.766168 -0.732369 5.98313 0.0514958 3.42861 0.136577 1.19125 0.241985 0.430724 0.0920276 0.514406 0.0998004 0.163805 11.3974 -4.48515 3.37878 -1.45453 1.48432 -1.46687 0.850536 11.4643 7.26716 3.74926 2.49813 9.56373 2.23441 1.21446 -97.3642 -34.0609 -35.0041 -13.2393 -21.8638 -11.9584 -13.3437 14.0116 67.5257 -0.0045146 -0.0127587 0.0210168 0.0143534 -0.140052 0.05627 -0.082888 0.0501221 -0.0207938 0.0310153 -0.00309185 -0.55127 -0.0611605 -0.173597 -0.12796 -0.0813614 -0.8808 -0.764786 -0.306588 -0.724373 -0.247353 0.536658 0.965586 0.20679 1.32081 0.170802 9.24106 -0.000972931 3.21228 0.0252443 1.94911 -1.114 0.441933 -0.311842 0.17155 0.27179 0.158602 -0.0630902 -17.5043 -1.28542 -5.62728 -0.392251 -2.68862 -0.37049 -1.73132 27.3508 15.796 9.39669 5.07832 14.9716 5.32267 3.31582 15.3022 18.6789 5.66536 8.78215 25.4519 7.98117 2.26475 -13.2299 -80.9337 -0.00504209 -0.0139498 0.021951 0.0125431 -0.133731 0.0538565 -0.0863707 0.0487046 -0.0221598 0.0301127 -0.00419235 -0.568374 -0.0594854 -0.17961 -0.124451 -0.0856202 -0.887607 -0.7438 -0.308539 -0.70453 -0.246883 0.494707 0.937944 0.191873 1.28354 0.160421 8.90418 -0.00148777 3.09621 0.0241526 1.8788 -1.13431 0.429433 -0.320402 0.166708 0.263877 0.154115 -0.0671687 -17.698 -1.25021 -5.69823 -0.381514 -2.6149 -0.360359 -1.75939 27.2353 15.3625 9.35133 4.93898 14.5614 5.17659 3.2962 14.359 18.1444 5.33227 8.53256 24.7336 7.7539 2.14121 -13.3166 -81.2308 -0.0797852 -0.101492 -0.44906 0.733005 -0.260954 0.237881 -1.42718 0.0815292 -0.519399 0.0518018 -0.319247 -4.33366 -0.13713 -1.48494 -0.153516 -1.05863 18.4056 0.442915 6.60046 0.223445 3.89272 28.0414 -4.0488 10.0021 -2.66899 6.21319 17.0975 1.17912 6.10777 0.920682 3.71127 -19.0201 0.689671 -6.74426 0.270589 0.410603 0.219436 -2.51962 -137.081 -2.90125 -46.5826 -0.974375 -3.26846 -0.977411 -16.1397 -567.348 -10.3011 -198.946 -3.53303 -5.93168 -3.53977 -72.9583 805.815 -68.7484 282.748 -24.337 -44.3153 -23.0869 104.684 -224.945 -973.058 -0.0807165 -0.106116 -0.429322 0.705902 -0.241972 0.227176 -1.41547 0.0791302 -0.514361 0.0501573 -0.316114 -4.36947 -0.133422 -1.4959 -0.149435 -1.06066 17.7456 0.429703 6.36737 0.216194 3.75418 27.1343 -3.94098 9.68084 -2.5984 6.0139 16.2344 1.14385 5.80813 0.893291 3.52987 -18.7396 0.669322 -6.64024 0.262658 0.397372 0.212901 -2.47788 -136.551 -2.82279 -46.3842 -0.948001 -3.18151 -0.950963 -16.0586 -548.543 -9.99632 -192.401 -3.42887 -5.74553 -3.43525 -70.5899 780.996 -66.927 274.068 -23.6935 -43.1517 -22.4773 101.492 -220.896 -958.328 -0.121445 -0.149025 -0.786333 0.899701 1.33491 -0.373291 -2.1665 0.0367145 -0.698537 0.0149603 -0.374382 -6.33452 -0.239291 -2.17415 -0.133758 -1.28524 32.2786 0.436132 11.4147 0.28697 6.86336 34.4265 -0.345709 10.8809 0.027588 6.64685 -88.6904 4.2679 -29.2286 2.39308 -17.4322 -28.8472 0.276208 -9.43297 0.153341 0.0596147 0.111047 -3.05386 -200.076 -5.05486 -68.0668 -1.60589 -2.87742 -1.68992 -23.5748 -995.49 -11.0591 -345.762 -3.13653 -8.24765 -3.95003 -124.818 989.379 4.27461 320.34 -3.59711 8.94891 0.904643 100.782 -341.016 -1455.43 -0.121552 -0.153111 -0.756489 0.867268 1.31092 -0.367498 -2.13722 0.035542 -0.689517 0.0143141 -0.37032 -6.33123 -0.232763 -2.17147 -0.130242 -1.28427 31.2186 0.423008 11.043 0.277848 6.63933 33.3289 -0.340903 10.5307 0.023141 6.4327 -86.6642 4.14681 -28.5632 2.32471 -17.0362 -28.3203 0.26718 -9.26316 0.148612 0.0559112 0.107466 -3.00025 -198.143 -4.91695 -67.3876 -1.56209 -2.80167 -1.6438 -23.3261 -964.502 -10.7313 -335.042 -3.04269 -7.99507 -3.83347 -120.977 959.214 4.06478 310.53 -3.5312 8.63044 0.846557 97.6668 -333.98 -1428.62 0.114143 0.145107 0.678548 -0.923086 -0.742715 0.258001 2.03948 -0.0149226 0.549842 0.0242525 0.262077 6.18328 0.18221 1.79429 0.111781 0.903035 -27.8301 -0.241484 -9.72002 -0.41753 -5.80399 -35.3124 1.5083 -11.3522 0.930919 -7.16632 49.4748 1.71373 16.7596 0.200449 9.92034 27.1702 -0.0860248 7.93063 -0.0868884 0.28347 -0.0633227 1.89547 195.457 3.85758 59.6204 1.29858 2.41518 1.28783 16.0207 858.047 6.76479 295.525 2.26665 10.6098 2.72573 105.138 -1014.75 17.7378 -332.222 9.73581 9.21388 5.77712 -106.912 321.276 1388.78 0.114967 0.150522 0.650492 -0.888889 -0.737059 0.256076 2.01829 -0.0143306 0.546474 0.023847 0.262064 6.20976 0.177279 1.81069 0.108902 0.917801 -26.8686 -0.233596 -9.38701 -0.404618 -5.60425 -34.1689 1.472 -10.9817 0.909365 -6.93332 48.5987 1.66958 16.4609 0.197294 9.74531 26.7302 -0.0820596 7.81601 -0.0839285 0.277976 -0.0609889 1.87856 194.188 3.75315 59.3544 1.26339 2.35283 1.25295 16.0413 830.359 6.55274 286.027 2.19586 10.2882 2.64201 101.785 -983.474 17.3515 -321.944 9.50487 9.03978 5.65504 -103.579 315.145 1365.82 -0.0010979 -0.00098535 -0.00814661 0.0175133 -0.00521545 0.00255389 -0.0195918 0.108435 -0.0140733 0.154132 -0.0259505 -0.0421303 -0.00352857 0.00378711 0.231264 -0.00901982 0.334492 -0.307018 0.127792 -0.580362 0.158659 0.670869 -2.45716 0.423866 -1.316 0.343553 0.343601 3.81514 0.00882065 1.56142 -0.0139292 -0.260895 0.959807 -0.153999 0.310519 1.36425 0.331879 -0.0964781 -1.33323 -0.0742227 -0.0710885 0.00317186 4.84689 0.040934 0.224008 -10.3167 6.2963 -3.77888 2.0491 11.9186 2.04125 -1.49164 19.2871 -46.8979 10.3062 -16.4859 -25.0671 -16.6034 6.10579 -3.08431 -11.9759 -0.00110023 -0.00103555 -0.00784489 0.0169573 -0.00494848 0.00244025 -0.0193391 0.10543 -0.0137809 0.14986 -0.0252912 -0.0425877 -0.00343179 0.00313929 0.224856 -0.00909675 0.323662 -0.298524 0.123729 -0.564298 0.153945 0.650928 -2.38914 0.411665 -1.27958 0.333754 0.330024 3.70944 0.00721646 1.51816 -0.0143627 -0.256236 0.93321 -0.150596 0.301914 1.32645 0.322682 -0.0940982 -1.33035 -0.0721868 -0.0804995 0.00307761 4.7126 0.0397938 0.213989 -9.99877 6.12211 -3.66343 1.99241 11.5887 1.98478 -1.4467 18.7268 -45.5998 10.0119 -16.0296 -24.3735 -16.1438 5.93362 -3.02162 -11.7716 -0.00103726 -0.000796176 -0.00906271 -0.00653414 0.0104788 0.00918267 -0.0182175 0.130024 0.00086902 -0.0788435 0.0173456 -0.0325169 -0.73864 0.127895 -0.589481 0.105629 0.373818 1.2099 0.35008 -0.648173 0.290273 -0.249837 -13.4332 0.495741 -7.77414 0.301647 -0.692347 -9.5265 0.53254 -6.14744 0.333399 -0.241309 1.15103 -0.0191849 0.420004 -0.698802 0.406866 0.0276752 -1.01334 -15.4824 2.56983 -5.03441 -12.3561 -5.11923 2.83942 -11.5473 -24.9218 -8.4942 -8.86354 13.311 -8.63937 -5.97062 -7.17821 -257.631 8.69459 -90.5406 -149.113 -86.6622 11.5763 -2.84521 -10.4863 -0.000974363 -0.000693247 -0.00889109 -0.00627918 0.0100607 0.0089731 -0.0174104 0.126424 0.000946642 -0.0766574 0.0169273 -0.029921 -0.71818 0.124919 -0.573152 0.103044 0.365098 1.1764 0.340931 -0.630209 0.282567 -0.241498 -13.0611 0.482492 -7.55877 0.293588 -0.668933 -9.26261 0.519209 -5.97715 0.325019 -0.231946 1.11916 -0.017753 0.408375 -0.679427 0.395601 0.0272138 -0.949743 -15.0535 2.51053 -4.89496 -12.0139 -4.97743 2.76476 -11.2611 -24.2318 -8.27018 -8.61811 12.9421 -8.40015 -5.80903 -6.95219 -250.494 8.46299 -88.0325 -144.982 -84.2615 11.2588 -2.74268 -10.0629 0.0331117 0.0306025 0.252446 -0.542007 0.13945 -0.0492658 0.590708 0.0758845 0.149613 0.0677626 0.0251222 1.30679 -0.0714452 0.298991 -0.125126 0.0799106 -10.3667 -0.332496 -3.43979 -0.545726 -1.90521 -20.7636 -1.05374 -6.99541 -0.991777 -3.76625 -9.18246 -1.94584 -3.38333 -1.17273 -2.17861 7.86541 0.685334 2.21026 0.254968 0.61994 0.2264 0.448623 41.3366 -1.48939 10.9284 -0.419618 -2.6074 -0.356692 1.68612 319.757 7.51184 106.405 2.38211 11.9826 2.72076 35.3835 -596.953 -26.7866 -201.583 -13.0959 -24.0994 -11.2105 -68.4888 92.9812 363.873 0.0331448 0.032004 0.243245 -0.524938 0.132032 -0.0466564 0.582761 0.0738253 0.148297 0.0659492 0.0261536 1.31773 -0.0694389 0.306467 -0.121608 0.0871805 -10.0342 -0.323001 -3.32931 -0.530289 -1.84314 -20.1491 -1.02325 -6.78827 -0.963299 -3.6537 -8.81029 -1.89115 -3.25015 -1.13968 -2.09449 7.72208 0.666729 2.17408 0.248038 0.603331 0.220267 0.444681 41.1798 -1.44756 10.956 -0.40781 -2.53409 -0.346624 1.75013 309.966 7.2979 103.145 2.31422 11.6441 2.64344 34.2983 -579.662 -26.0196 -195.743 -12.724 -23.4125 -10.891 -66.5033 91.0657 357.492 0.0917851 0.129777 0.483011 -1.01484 -0.393569 0.284534 1.64582 -0.120789 0.619452 -0.15218 0.458216 5.55364 0.154216 1.8215 0.0882327 1.20672 -19.7699 -1.07691 -6.6406 -0.658972 -3.63609 -38.8199 5.22278 -13.9941 3.98853 -9.4888 26.3673 2.88918 6.70282 1.79264 3.25607 21.9514 -1.0323 7.96474 -0.364571 -1.292 -0.340042 3.07969 175.797 3.26704 58.0307 1.08543 1.91451 1.06808 18.997 609.121 23.4339 204.357 8.42014 14.9909 8.03542 68.8203 -1115.52 87.845 -394.245 29.9968 66.9799 31.0562 -147.678 259.717 1167.47 0.0937457 0.136841 0.459169 -0.976982 -0.399518 0.282552 1.64011 -0.117242 0.615696 -0.147664 0.45371 5.62321 0.150075 1.84572 0.0860337 1.21823 -19.007 -1.04573 -6.38461 -0.639197 -3.49135 -37.5577 5.08431 -13.5431 3.88284 -9.18699 26.1954 2.81289 6.70419 1.74569 3.27856 21.6965 -1.00192 7.86281 -0.353848 -1.25355 -0.329968 3.03459 175.61 3.17928 57.9885 1.05625 1.86662 1.03939 18.9954 587.819 22.7569 197.213 8.17788 14.5444 7.80357 66.4157 -1081.04 85.5305 -382.11 29.2097 65.2163 30.2389 -143.168 255.65 1152.66 -0.0976814 -0.136396 -0.546419 1.0406 0.82689 -0.446748 -1.74997 0.151152 -0.656233 0.175991 -0.471822 -5.82948 -0.184232 -1.81616 -0.101566 -1.07802 22.3811 1.40514 7.48103 0.997615 4.06638 39.8091 -5.1624 15.008 -3.74746 10.5475 -55.082 -2.71411 -16.9838 -0.834091 -9.69859 -23.3335 1.29885 -8.44499 0.416471 1.49939 0.445397 -3.2656 -184.453 -3.89787 -58.8794 -1.20146 -2.19714 -1.22093 -17.9294 -689.738 -30.3574 -230.649 -10.0785 -22.1497 -10.4546 -77.319 1143.98 -86.373 416.906 -28.4986 -62.115 -30.0193 163.651 -276.028 -1234.73 -0.0994147 -0.143124 -0.520969 1.00217 0.820597 -0.440189 -1.7408 0.146766 -0.651267 0.17082 -0.466822 -5.88823 -0.179258 -1.83947 -0.0989947 -1.09246 21.5489 1.36489 7.20279 0.968482 3.91034 38.5222 -5.02551 14.5298 -3.64837 10.2169 -54.1068 -2.64263 -16.6978 -0.813659 -9.54104 -23.0353 1.26111 -8.32807 0.40432 1.45524 0.432414 -3.21478 -183.959 -3.7926 -58.7915 -1.16905 -2.14135 -1.18799 -17.9499 -666.266 -29.489 -222.798 -9.79047 -21.5053 -10.1559 -74.6861 1108.76 -84.0976 404.16 -27.7524 -60.4849 -29.2301 158.704 -271.465 -1217.8 0.0860642 0.122162 0.439669 -0.974479 -0.122495 0.147983 1.54395 -0.111696 0.482005 -0.0693528 0.24464 5.23132 0.132638 1.39335 0.0816571 0.614742 -17.9891 -1.11293 -5.86345 -1.005 -2.90046 -37.2748 6.05943 -13.808 3.85939 -9.03523 8.39383 2.70632 0.771351 2.30847 -0.49378 20.5958 -0.954074 6.59516 -0.314848 -0.561941 -0.328828 1.99215 165.631 2.81278 47.9165 0.926155 1.77295 0.872215 11.0429 554.182 24.0599 182.242 8.3998 21.9821 8.46304 59.0457 -1071.11 104.376 -385.661 33.2386 64.8819 35.6127 -148.033 243.695 1097.2 0.0880604 0.129146 0.417313 -0.938006 -0.135492 0.149623 1.53997 -0.108406 0.48169 -0.0671394 0.245825 5.30372 0.129091 1.42739 0.0796337 0.641427 -17.2814 -1.08079 -5.63095 -0.975679 -2.77729 -36.0606 5.89762 -13.3639 3.75714 -8.74705 8.70448 2.63499 0.931907 2.24717 -0.370499 20.3688 -0.925909 6.52792 -0.305519 -0.543786 -0.319083 1.97608 165.598 2.73753 48.1117 0.901359 1.72883 0.848927 11.2473 534.523 23.3664 175.752 8.15835 21.3428 8.21961 56.9254 -1037.96 101.6 -373.797 32.3606 63.1739 34.668 -143.525 239.987 1083.85 -12 0.318197 -0.143252 1.47313 1.44087 0.543401 -1.53732 5.45401 0.22731 1.71351 0.216895 1.039 -6.1083 0.0669048 -2.31124 -0.024214 -1.60661 -64.6323 2.63748 -21.4459 2.1782 -12.1037 55.0153 5.83982 17.6569 2.82014 11.023 -36.7309 0.0752679 -12.7071 -0.0930102 -8.47235 70.3146 2.06939 22.6189 0.705531 2.01127 0.667594 6.93845 -192.363 1.33411 -69.8857 0.468094 -0.570393 0.45715 -27.2202 2123.41 -52.3139 707.234 -16.2731 -42.8817 -16.3399 234.19 1577.67 128.182 514.928 45.3302 65.2212 41.7994 163.079 806.372 1905.36 0.303937 -0.152353 1.44588 1.38876 0.549301 -1.50239 5.25572 0.22076 1.65016 0.210573 1.00056 -6.21104 0.0647917 -2.33796 -0.023816 -1.61661 -63.1346 2.5618 -20.9501 2.11555 -11.8281 53.2545 5.67012 17.088 2.73674 10.6683 -36.4124 0.0722904 -12.5887 -0.0915386 -8.37817 67.9575 2.00988 21.8546 0.685174 1.95283 0.648293 6.69949 -192.693 1.29175 -69.838 0.453392 -0.560269 0.442704 -27.0969 2070.91 -50.8079 689.764 -15.804 -41.644 -15.8694 228.419 1529.37 124.478 499.116 44.0164 63.312 40.5863 158.035 780.487 1832.13 -0.260461 0.111043 -1.17679 -1.09847 -0.884645 1.41481 -4.46645 -0.170002 -1.48551 -0.179437 -0.957151 4.72887 -0.0674258 1.43987 -0.0592201 0.818459 51.6203 -2.78486 17.0908 -2.0077 9.58219 -41.9455 -5.20959 -13.7214 -2.34035 -8.79425 59.4773 0.109873 19.654 0.433346 12.1591 -57.5916 -1.55574 -19.2344 -0.538113 -1.66276 -0.515037 -6.36244 148.86 -1.35858 46.8019 -0.463074 -1.18309 -0.445226 13.6364 -1695.81 56.6289 -563.992 18.9446 40.1152 18.4023 -186.254 -1202.9 -112.216 -397.569 -38.9248 -53.366 -36.4355 -129.319 -660.514 -1581.5 -0.249259 0.117526 -1.1541 -1.05912 -0.875405 1.38118 -4.30813 -0.165107 -1.43271 -0.174234 -0.923552 4.79676 -0.0653656 1.46639 -0.0573704 0.835696 50.4039 -2.70569 16.689 -1.95035 9.36035 -40.6102 -5.05936 -13.2829 -2.27162 -8.51439 58.3369 0.107461 19.2791 0.422105 11.9243 -55.6961 -1.51103 -18.6005 -0.522609 -1.61469 -0.500175 -6.15183 148.875 -1.31694 46.8871 -0.448962 -1.14597 -0.431575 13.7208 -1653.44 55.0164 -549.914 18.4056 38.9664 17.8786 -181.617 -1166.21 -108.993 -385.421 -37.8034 -51.812 -35.3851 -125.35 -639.613 -1522.72 0.28406 -0.122115 1.29174 1.22482 0.774084 -1.459 4.8708 0.341209 1.71385 0.163759 1.04442 -5.20147 -0.188685 -1.58177 -0.107757 -0.759346 -56.664 4.15933 -18.1639 2.50466 -10.2656 46.7707 1.86406 14.1422 0.479197 9.25143 -52.1054 -0.993231 -18.1887 -1.01018 -11.3696 62.8039 3.03773 21.783 1.17421 1.53852 1.08758 7.8379 -163.748 -3.98277 -51.4412 -1.34782 -2.3014 -1.35493 -15.0464 1861.52 -86.2876 606.042 -26.7318 -50.6175 -27.0099 191.22 1341.28 49.6551 421.157 11.8364 18.7478 11.9581 121.473 720.286 1721.23 0.271765 -0.129348 1.26696 1.18098 0.769618 -1.42477 4.69747 0.331532 1.65344 0.158968 1.00763 -5.27824 -0.183639 -1.6117 -0.104983 -0.782648 -55.3316 4.04173 -17.7405 2.43331 -10.0296 45.2825 1.80634 13.6857 0.461856 8.95497 -51.227 -0.96631 -17.8736 -0.982973 -11.1682 60.731 2.95163 21.0674 1.14095 1.4937 1.05673 7.58252 -163.808 -3.8762 -51.5506 -1.31168 -2.24203 -1.31863 -15.1428 1815.07 -83.8458 590.973 -25.9748 -49.1729 -26.2454 186.505 1300.39 48.1614 408.233 11.4644 18.1495 11.5847 117.682 697.443 1656.93 0.00120435 0.00194648 0.00279561 -0.0238677 0.00512459 0.0206147 0.0210998 0.0771265 0.00849198 0.107682 0.00537039 0.0832732 -0.0913306 0.0215227 0.0223587 0.0104728 -0.11999 -1.16541 -0.0518737 -1.32037 -0.0342705 -0.911434 -1.22869 -0.345965 -0.633871 -0.22615 -0.337473 0.11589 -0.0872646 -0.069836 -0.0529378 0.273998 0.664294 0.104205 0.249481 0.92742 0.237808 0.0439472 2.62525 -1.90228 0.74559 -0.612901 0.466798 -0.571436 0.161518 3.91301 25.5151 1.56714 8.53991 28.9054 8.01827 0.698669 -26.1383 -23.7793 -9.55363 -9.36196 -12.3136 -8.20427 -3.77817 3.15357 15.4904 0.00125504 0.00209617 0.00250371 -0.0230164 0.00465456 0.0201632 0.0212374 0.0749838 0.00849976 0.10469 0.00536928 0.085204 -0.0887854 0.0223418 0.0217408 0.0110335 -0.111965 -1.13294 -0.0488578 -1.2836 -0.0323629 -0.882492 -1.19438 -0.335131 -0.616156 -0.219109 -0.317124 0.112679 -0.0811725 -0.0678753 -0.0492595 0.272612 0.645839 0.103406 0.24255 0.901652 0.231202 0.0434392 2.64071 -1.84926 0.754391 -0.595821 0.453899 -0.555509 0.166902 3.70158 24.8043 1.48912 8.30202 28.1004 7.79491 0.667602 -25.3424 -23.1154 -9.26468 -9.10064 -11.9695 -7.9752 -3.66515 3.11952 15.374 -0.00058824 -0.0016396 0.00275183 0.000670366 -0.0126324 0.00475205 -0.0104757 0.0518986 -0.00277488 0.0794661 -0.000731452 -0.0703783 -0.0677265 -0.0246376 0.0705743 -0.0170879 -0.122709 -0.720242 -0.0468351 -0.796367 -0.0398456 0.0239236 2.1864 0.00529703 1.71324 0.0148 0.840302 -0.0489661 0.29604 0.0196867 0.179181 -0.136755 0.44648 -0.039573 0.163207 0.683697 0.168397 -0.00898768 -2.2211 -1.41195 -0.765282 -0.442447 1.46983 -0.43416 -0.271723 4.053 15.7731 1.48387 4.60144 17.438 4.59407 0.583489 0.670025 41.8357 0.172957 15.1525 32.7813 15.2684 0.0226846 -1.57808 -9.91428 -0.000651947 -0.00178783 0.00287886 0.000473726 -0.0119695 0.00450363 -0.0108735 0.0504511 -0.00292977 0.0772506 -0.000852155 -0.0724594 -0.0658457 -0.0253005 0.0686064 -0.0174227 -0.12375 -0.700235 -0.0470271 -0.774238 -0.039644 0.0198528 2.12545 0.00400112 1.66549 0.0136764 0.806498 -0.0476167 0.284318 0.0191224 0.172098 -0.138882 0.434027 -0.0404697 0.158655 0.664636 0.1637 -0.00941738 -2.24347 -1.37273 -0.772085 -0.43016 1.42884 -0.422104 -0.273555 4.03774 15.335 1.47531 4.47364 16.9534 4.46647 0.578308 0.586235 40.6696 0.146171 14.7301 31.8678 14.8428 0.0145513 -1.58523 -9.93767 -0.00205497 -0.0033199 -0.00477553 0.0407604 -0.00880883 -0.0351844 -0.0360094 -0.0255213 -0.0135067 -0.0301333 -0.00827218 -0.142072 0.260927 -0.0503259 0.211247 -0.0301729 0.204929 0.218783 0.0552991 0.498327 0.0259498 1.55648 1.02529 0.548674 0.740439 0.358018 0.580059 -4.87207 0.130938 -2.823 0.0590633 -0.467642 -0.22043 -0.169363 -0.0957276 -0.26034 -0.097865 -0.0661229 -4.47935 5.43566 -1.55571 1.7403 4.40031 1.83016 -0.560988 -6.68255 -4.80489 -1.94767 -1.24243 -10.9209 -1.53792 -0.45688 44.6368 20.0809 15.5087 8.07007 14.4845 7.11299 5.60944 -5.38247 -26.436 -0.00214306 -0.0035792 -0.00427329 0.0393034 -0.00799885 -0.0344161 -0.0362577 -0.0248172 -0.0135519 -0.0293025 -0.00829789 -0.145447 0.25366 -0.0513718 0.205361 -0.0308033 0.191143 0.212633 0.0510478 0.484406 0.0235821 1.507 0.996564 0.531323 0.719703 0.346764 0.545013 -4.73652 0.120974 -2.74447 0.0536156 -0.465391 -0.214349 -0.168274 -0.0930834 -0.253162 -0.0951613 -0.0655162 -4.50741 5.28427 -1.56339 1.69183 4.27771 1.77918 -0.562419 -6.31969 -4.66984 -1.83411 -1.20742 -10.6158 -1.4947 -0.424112 43.2765 19.5185 15.0373 7.84411 14.0789 6.91372 5.43975 -5.32533 -26.2433 -0.114837 -0.147634 -0.719033 0.947525 1.29816 -0.425402 -1.98463 0.0592701 -0.57437 0.0352118 -0.324466 -6.19811 -0.19947 -1.84702 0.00275929 -1.12662 31.4223 0.211353 11.1889 -0.00682545 6.7877 36.2168 -0.331188 11.6167 0.659132 7.33289 -87.0133 -1.35325 -28.7198 -0.73559 -16.9168 -25.6567 0.468737 -7.83131 0.221743 0.2501 0.187829 -2.13423 -194.203 -4.21644 -60.2021 -1.39206 -0.00830649 -1.38287 -16.9669 -1030.98 -7.24447 -360.068 -3.02953 -2.16961 -2.71902 -131.229 1038.95 4.50967 338.972 -3.83023 20.0356 -0.473512 107.856 -294.636 -1324.28 -0.113419 -0.147829 -0.694506 0.917209 1.26894 -0.416143 -1.9447 0.057547 -0.563539 0.0341375 -0.318568 -6.1153 -0.194002 -1.82556 0.00259181 -1.11326 30.4491 0.204717 10.8444 -0.00730362 6.57869 35.1334 -0.324341 11.268 0.639169 7.11305 -84.8233 -1.31589 -27.998 -0.715489 -16.4926 -25.0744 0.455058 -7.65773 0.215334 0.242327 0.182364 -2.08993 -190.667 -4.10083 -59.1505 -1.35388 -0.00996527 -1.34496 -16.7032 -1000.13 -7.02637 -349.323 -2.9399 -2.09462 -2.63814 -127.332 1008.6 4.33887 329.052 -3.74088 19.4471 -0.476783 104.688 -287.571 -1294.07 -0.0920729 -0.123212 -0.498897 0.87725 0.0605074 0.00047361 -1.59523 0.07767 -0.567458 0.0257751 -0.308898 -5.19489 -0.167613 -1.77047 -0.0907084 -1.08446 21.7708 1.01286 7.69839 0.681291 4.60893 33.5156 -4.2436 11.7235 -2.09053 7.48486 -4.20514 -0.226548 -0.751541 0.263853 -0.0577844 -20.64 0.635153 -7.21107 0.250897 0.179163 0.216392 -2.63327 -162.998 -3.54311 -55.1684 -1.19038 -1.94552 -1.17358 -18.9911 -713.965 -23.9785 -248.179 -7.6896 -16.5146 -7.83324 -89.7782 961.32 -71.1539 332.259 -26.8456 -33.1264 -24.7184 119.174 -237.125 -1081.96 -0.0918581 -0.125466 -0.479046 0.847622 0.0679509 -0.00294524 -1.57105 0.0754112 -0.558472 0.0249331 -0.304437 -5.16874 -0.163058 -1.76073 -0.0883041 -1.07804 21.0344 0.983675 7.44034 0.661451 4.45409 32.4832 -4.12864 11.3636 -2.0345 7.25573 -4.3936 -0.220627 -0.832756 0.256027 -0.117647 -20.2395 0.616639 -7.06898 0.243601 0.173104 0.210056 -2.57992 -160.93 -3.4468 -54.4569 -1.15799 -1.89388 -1.14168 -18.738 -691.24 -23.2895 -240.314 -7.46859 -16.0358 -7.60839 -86.956 932.661 -69.2339 322.37 -26.1214 -32.2456 -24.0523 115.637 -232.023 -1060.63 0.0994432 0.13293 0.547872 -0.923052 -0.302832 0.126747 1.72255 -0.0392785 0.519423 0.0291235 0.288364 5.60244 0.0916249 2.01889 0.15425 1.21718 -23.9116 -0.87655 -8.01155 -0.615103 -4.73505 -35.2659 -0.0192705 -11.1936 -0.479532 -7.36092 20.4325 0.708975 6.62034 -0.231669 3.7989 22.2856 -0.302051 6.98277 -0.127769 0.296761 -0.125493 2.04574 175.763 1.96366 61.7713 0.560518 3.27389 0.65829 22.6965 784.214 21.1739 262.883 6.58602 15.2241 6.91577 88.8104 -1011.53 -10.9251 -327.763 0.900016 -16.4015 -2.1386 -102.775 256.021 1167.62 0.0991234 0.135155 0.526404 -0.891927 -0.303922 0.126771 1.69568 -0.0380837 0.512063 0.0284433 0.284651 5.57 0.0891892 2.00392 0.150083 1.20807 -23.1101 -0.85112 -7.74292 -0.597068 -4.57557 -34.1805 -0.0154728 -10.8471 -0.463956 -7.13434 20.1824 0.689646 6.5426 -0.224718 3.75728 21.8468 -0.29277 6.84953 -0.123886 0.289623 -0.121673 2.00959 173.445 1.91139 60.9111 0.54568 3.18539 0.640754 22.352 759.412 20.562 254.568 6.39542 14.7804 6.71616 86.0013 -981.391 -10.5587 -317.971 0.898701 -15.9024 -2.05644 -99.6864 250.457 1144.28 -0.00395984 -0.00311876 -0.0290282 0.0451471 -0.0196546 0.0169508 -0.0681505 -0.106156 -0.00508354 -0.192471 0.0101307 -0.12988 0.106121 -0.0774657 -0.0669833 -0.0130444 1.27069 0.276192 0.442768 0.656398 0.312892 1.72754 2.42093 0.193109 1.49283 0.10171 1.31588 -0.0821338 0.0360171 -0.255754 0.0338328 -0.879815 -0.91513 -0.142502 -0.337953 -1.65846 -0.321574 0.0671934 -4.05856 2.21004 -2.06557 0.725745 -1.39713 0.640279 -1.17056 -41.7151 -6.15064 -14.3563 -1.9543 -14.4594 -1.63845 -5.01551 49.5764 46.8339 9.26846 17.0718 28.9147 16.3007 -2.09578 -10.0967 -39.2061 -0.00384595 -0.00302302 -0.0282298 0.043899 -0.0191221 0.0164845 -0.0662223 -0.103202 -0.00493136 -0.187115 0.00985528 -0.126079 0.103168 -0.0752478 -0.0651192 -0.012644 1.23553 0.268508 0.430517 0.638134 0.304228 1.67963 2.35357 0.187788 1.4513 0.0989123 1.27975 -0.0798477 0.0351758 -0.248637 0.0329883 -0.855059 -0.889664 -0.138445 -0.328548 -1.61231 -0.312626 0.0653551 -3.94173 2.14855 -2.0068 0.705552 -1.35825 0.622464 -1.13756 -40.5589 -5.97952 -13.9584 -1.89993 -14.0571 -1.59287 -4.87646 48.1999 45.5308 9.01157 16.5968 28.1102 15.8471 -2.03711 -9.81335 -38.1013 -0.00959773 -0.00755231 -0.0705343 0.109679 -0.0475425 0.0408522 -0.165236 0.0897275 -0.0859994 0.158097 -0.0587188 -0.314837 -0.0925125 -0.0729089 0.0427433 -0.0558567 3.08722 -0.13355 0.916754 -0.37282 0.514848 4.19657 -2.73723 1.75262 -2.09719 0.966214 3.18215 0.75767 1.10351 0.896531 0.678286 -2.13342 0.768873 -0.979719 0.279541 1.35639 0.272609 -0.506418 -9.84158 -1.93075 -2.61455 -0.631075 0.887343 -0.570448 -0.444063 -101.346 2.66507 -31.3991 0.79207 7.93108 0.627607 -8.93149 120.429 -51.1092 47.0698 -17.0311 -39.261 -17.0215 20.6228 -24.4842 -95.0773 -0.00933435 -0.00735109 -0.0685622 0.106619 -0.0462052 0.0397101 -0.16067 0.0872306 -0.0836171 0.153698 -0.0570914 -0.306262 -0.0899384 -0.0709422 0.0415537 -0.0543397 3.00111 -0.129835 0.891175 -0.362447 0.50048 4.07963 -2.66107 1.7038 -2.03884 0.939296 3.09313 0.736587 1.07265 0.871584 0.659315 -2.07433 0.747477 -0.95255 0.271762 1.31864 0.265023 -0.492357 -9.57161 -1.87703 -2.54309 -0.613516 0.862647 -0.554575 -0.43214 -98.5215 2.59095 -30.5238 0.770041 7.71042 0.610154 -8.68245 117.075 -49.6871 45.759 -16.5572 -38.1686 -16.5479 20.0486 -23.8053 -92.4455 0.1079 0.0602386 0.905873 0.845496 -0.773855 -1.074 1.84116 -0.132241 0.606791 -0.0395459 0.340218 2.41493 0.876079 0.794363 0.412362 0.466411 -39.756 -0.862417 -12.3992 0.464887 -7.6879 32.2707 6.25053 11.0163 4.31292 6.04465 51.5539 6.44979 17.5993 4.5001 10.4151 23.7009 -1.1003 7.86757 -0.491669 -0.291858 -0.435024 2.59079 74.4865 18.2776 24.6194 5.85484 8.61702 6.00501 8.06141 1306.26 22.2019 417.727 5.04662 -7.2277 7.10383 127.249 925.309 129.232 314.617 50.6379 89.1195 46.6668 108.975 271.597 971.266 0.101164 0.049523 0.89016 0.81367 -0.737803 -1.04953 1.75779 -0.128716 0.579083 -0.038644 0.324174 2.15938 0.851527 0.709383 0.400697 0.415651 -38.8575 -0.840004 -12.1239 0.450548 -7.51627 31.2139 6.07163 10.6562 4.1895 5.84326 49.6334 6.26971 16.9471 4.37411 10.0275 22.7647 -1.07102 7.55549 -0.478489 -0.285446 -0.42342 2.487 68.489 17.7653 22.6241 5.69077 8.37327 5.83672 7.39909 1274.46 21.6188 407.629 4.91739 -6.99587 6.9171 124.223 896.523 125.541 304.838 49.1926 86.5745 45.3337 105.593 261.658 930.285 0.0972367 0.0934547 0.610557 -0.40522 0.276694 -0.561276 1.67586 -0.114265 0.581306 -0.0491456 0.313514 3.90631 0.197816 1.0056 0.212716 0.540249 -26.7117 -0.363498 -9.06339 -0.0148664 -5.44493 -15.4951 3.42324 -6.2452 2.40895 -3.94848 -18.4914 1.05363 -5.23385 0.313989 -3.14999 21.6454 -0.948633 7.43514 -0.366457 -0.378394 -0.330157 2.6307 122.217 4.15962 34.5804 1.3942 4.47375 1.34327 7.37923 876.749 10.1841 296.391 2.24143 2.2989 2.98847 101.833 -444.574 60.8494 -169.442 19.1901 42.9084 19.4141 -71.4442 248.459 1017.92 0.0949842 0.0919515 0.592415 -0.392937 0.267232 -0.545 1.63313 -0.111067 0.566444 -0.0477539 0.305588 3.82048 0.192332 0.985252 0.20682 0.529802 -25.9432 -0.353191 -8.80272 -0.0142823 -5.28829 -15.0447 3.32859 -6.06492 2.34233 -3.83458 -17.9179 1.02439 -5.06849 0.305346 -3.05047 21.0766 -0.922074 7.23956 -0.356199 -0.367658 -0.32091 2.56134 119.293 4.04431 33.7773 1.35555 4.34975 1.30604 7.22707 851.801 9.89649 287.958 2.1777 2.2312 2.90398 98.9369 -431.834 59.1678 -164.603 18.6606 41.7223 18.878 -69.4137 241.834 991.286 0.159267 0.14806 1.08028 -0.431905 -1.17214 -0.205481 2.74041 -0.0466147 0.89474 -0.0231995 0.516593 6.16284 0.209879 2.0948 -0.0220529 1.32557 -47.2927 0.228921 -15.9201 0.289504 -9.48163 -16.5323 -0.665988 -5.10313 -0.464988 -3.25463 78.4411 2.83373 27.0632 1.04878 16.3105 35.3756 -0.344286 11.6711 -0.171779 -0.126851 -0.144733 3.77052 192.548 4.43248 65.058 1.45666 -0.394654 1.46101 22.3376 1552.62 -1.06131 522.101 -2.7813 -2.83945 -0.977955 177.35 -474.493 -17.6994 -150.991 -4.69007 -12.2904 -5.46473 -45.2121 405.951 1645.9 0.15454 0.143225 1.05097 -0.420544 -1.13837 -0.200191 2.66162 -0.0453298 0.868986 -0.0225697 0.501698 5.97645 0.204025 2.03153 -0.0214543 1.2857 -45.9932 0.222426 -15.4826 0.281337 -9.22114 -16.0849 -0.647849 -4.96536 -0.452319 -3.16669 76.2199 2.75483 26.2973 1.01954 15.849 34.3694 -0.334811 11.3389 -0.167039 -0.123456 -0.140746 3.6631 186.88 4.30885 63.144 1.41604 -0.383986 1.42026 21.6814 1509.77 -1.02904 507.694 -2.70303 -2.75801 -0.949876 172.456 -461.53 -17.2144 -146.871 -4.56242 -11.9536 -5.3154 -43.9817 394.467 1599 0.151837 0.145602 0.991658 -0.473555 -0.835316 -0.22981 2.6148 -0.0524883 0.798338 0.000313801 0.451473 6.07381 0.141898 2.11316 0.027372 1.26728 -43.399 -0.203977 -14.3154 0.055879 -8.50761 -18.1147 -0.169888 -5.56853 -0.545695 -3.84001 55.9294 1.57046 19.2705 0.654542 11.7618 33.7637 -0.397406 10.6626 -0.165923 0.0722554 -0.175034 3.15945 189.905 3.01521 65.1777 0.871888 0.634439 0.978724 22.9546 1424.63 8.08651 472.63 -0.23351 1.98459 1.85187 156.371 -519.794 -8.67927 -164.964 -2.44596 -14.1569 -2.78186 -49.2474 387.508 1585.76 0.14784 0.142103 0.963484 -0.459871 -0.812959 -0.223084 2.544 -0.0510183 0.776785 0.000317204 0.439313 5.91631 0.13796 2.0582 0.026622 1.23432 -42.1787 -0.198204 -13.9128 0.0544099 -8.26829 -17.6009 -0.164857 -5.41031 -0.530302 -3.73113 54.4028 1.5268 18.7442 0.636376 11.4405 32.8411 -0.386266 10.3716 -0.161276 0.0703493 -0.170133 3.07347 184.861 2.93153 63.4441 0.847698 0.617027 0.951563 22.3426 1384.71 7.85938 459.385 -0.227696 1.92749 1.79967 151.989 -505.145 -8.43194 -160.311 -2.37569 -13.759 -2.70234 -47.8556 376.871 1542.48 -5.68497e-05 -0.000176116 0.000952786 0.00189791 -0.0166624 0.00786884 -0.0010622 0.0398134 0.00396999 0.0536975 0.00766085 -0.00782937 -0.0592166 -0.00561998 -0.0179528 -0.0140103 -0.0422442 -0.996842 -0.0721127 -1.08107 -0.132726 0.0722069 1.47404 0.0173672 1.04365 0.123153 1.11409 0.0306793 0.817378 0.363362 0.60271 -0.0140735 0.34266 0.0325102 0.129901 0.462158 0.126296 0.0367337 -0.249819 -1.234 -0.146039 -0.397153 -0.374178 -0.380282 -0.0899527 1.3927 21.8198 1.73531 7.19959 23.6626 6.77948 1.44986 2.06819 28.2221 0.563898 10.9828 19.9813 10.7551 0.100982 -0.163576 -1.07753 -7.44135e-05 -0.000217566 0.000974955 0.00180255 -0.0161243 0.0076221 -0.00119743 0.0387047 0.00380402 0.0522023 0.00741396 -0.00857733 -0.0575697 -0.005786 -0.0174542 -0.0138142 -0.0421341 -0.969112 -0.0704635 -1.05099 -0.129249 0.0693836 1.433 0.0166094 1.01459 0.119556 1.08059 0.0298225 0.7938 0.353247 0.585438 -0.0151003 0.333118 0.0311279 0.126284 0.449289 0.122779 0.035549 -0.262992 -1.19969 -0.148694 -0.386108 -0.363786 -0.369707 -0.0896955 1.37727 21.2128 1.69485 6.99931 23.0043 6.59089 1.41216 1.99506 27.4363 0.542953 10.677 19.4249 10.4557 0.0963779 -0.171233 -1.1191 -0.00205587 -0.00672898 0.0379245 0.0711017 -0.651591 0.312948 -0.038069 -0.0321085 -0.0170337 -0.0592007 -0.0118713 -0.296126 0.0461751 -0.106052 -0.0673408 -0.063677 -1.67729 0.544175 -0.521967 0.64224 -0.297167 2.70733 -1.67949 0.858502 -1.45969 0.587364 43.5757 -0.597213 14.4506 -0.734852 8.91548 -0.50303 -0.277213 -0.205668 -0.101201 -0.510639 -0.107454 -0.092998 -9.41931 0.959176 -3.29436 0.294765 -1.4065 0.29566 -1.20917 55.2515 -11.768 17.6458 -3.39146 -13.9304 -3.38315 5.37524 77.5663 -31.3236 25.1167 -11.1738 -27.3731 -11.6942 7.86856 -5.83908 -39.6309 -0.0026123 -0.00802729 0.0384294 0.0677593 -0.631074 0.303349 -0.0422914 -0.0312406 -0.0183384 -0.057586 -0.0126219 -0.318841 0.0448616 -0.113435 -0.0654983 -0.0681143 -1.66477 0.528772 -0.518901 0.624138 -0.295849 2.6059 -1.63358 0.825812 -1.41963 0.565566 42.2833 -0.580695 14.0218 -0.71453 8.65133 -0.534494 -0.269719 -0.215255 -0.0984673 -0.496711 -0.104546 -0.0956195 -9.80223 0.931891 -3.41801 0.286373 -1.36801 0.287237 -1.24751 54.4614 -11.4348 17.4056 -3.29525 -13.5377 -3.28721 5.31039 74.9087 -30.4676 24.2494 -10.8689 -26.6221 -11.3745 7.59212 -6.0679 -40.8214 -0.00129748 -0.00407808 0.0221496 0.0430243 -0.383872 0.182365 -0.0239478 -0.0134995 -0.00992657 -0.0163939 -0.00665593 -0.179404 0.168441 -0.0670999 0.148475 -0.0365609 -0.979927 0.189355 -0.350299 0.432021 -0.216007 1.63827 -1.19303 0.569528 -0.505388 0.3734 25.6713 -1.35498 8.45678 -0.972244 5.18923 -0.316127 -0.116725 -0.122485 -0.051305 -0.141786 -0.052502 -0.0534445 -5.70594 3.50807 -2.05501 1.12661 3.09185 1.17111 -0.788 32.2831 -4.06143 11.3029 -0.99451 -9.38171 -1.22899 4.15619 46.9377 -22.3356 16.1559 -9.11115 -9.33421 -8.79136 5.71909 -3.6678 -24.3894 -0.00163082 -0.004859 0.0224727 0.0410059 -0.371754 0.176754 -0.0264613 -0.0131392 -0.0107212 -0.0159574 -0.00712151 -0.193049 0.163737 -0.0714541 0.144324 -0.0392819 -0.973218 0.18393 -0.34745 0.419861 -0.214181 1.57697 -1.16032 0.548381 -0.491662 0.359725 24.9089 -1.31734 8.20539 -0.945266 5.03516 -0.3347 -0.113609 -0.128294 -0.0499269 -0.13801 -0.0510906 -0.0550937 -5.93552 3.4101 -2.12747 1.09515 3.00542 1.13841 -0.809411 31.8347 -3.94498 11.1393 -0.965729 -9.11761 -1.19371 4.09155 45.331 -21.7235 15.605 -8.86121 -9.08092 -8.55015 5.52534 -3.80132 -25.0914 -0.112275 -0.145322 -0.679568 0.943434 1.00082 -0.328401 -1.94166 0.16385 -0.748822 0.1767 -0.524176 -6.1085 -0.25479 -1.75086 -0.261871 -0.925082 29.6875 1.50767 9.71896 1.23742 5.51389 36.0546 -5.39361 13.4113 -3.92998 9.63918 -67.1276 -2.43099 -21.2655 -0.612503 -12.4006 -25.1069 1.36975 -9.27226 0.499253 1.46904 0.488256 -3.72159 -191.472 -5.36837 -57.91 -1.79184 -5.52167 -1.74464 -15.3309 -973.95 -35.4694 -321.501 -12.1977 -29.2715 -11.6032 -105.157 1034.25 -92.3924 372.763 -29.8234 -67.7954 -31.2594 144.03 -288.355 -1299.48 -0.111191 -0.146219 -0.655469 0.912646 0.980907 -0.322223 -1.90519 0.159206 -0.733901 0.171675 -0.513185 -6.04147 -0.247795 -1.7365 -0.254689 -0.91999 28.7479 1.46485 9.41042 1.20222 5.33734 34.9646 -5.24625 13.0089 -3.82249 9.35282 -65.5253 -2.36368 -20.7625 -0.595881 -12.109 -24.5594 1.33091 -9.06516 0.485087 1.42723 0.474396 -3.63536 -188.29 -5.22097 -57.0147 -1.74261 -5.37019 -1.69675 -15.1436 -944.364 -34.4635 -311.721 -11.8522 -28.4402 -11.2744 -101.949 1003.81 -89.8735 361.831 -29.0134 -65.9445 -30.4085 139.831 -281.633 -1270.95 0.103285 0.136071 0.587182 -0.921611 -0.466581 0.154151 1.78818 -0.136343 0.723676 -0.17373 0.507964 5.73034 0.216477 1.9154 0.0855648 1.10828 -25.6356 -1.74677 -8.2423 -1.37845 -4.59324 -35.2134 4.41876 -12.8487 3.16899 -9.02558 31.3857 1.38475 8.88442 0.621615 4.87067 23.1307 -1.13616 8.8352 -0.411061 -1.44752 -0.405099 3.71797 179.729 4.56646 60.0491 1.53367 1.84398 1.50797 20.1708 840.845 40.3631 274.276 13.4658 32.0579 13.3151 87.4622 -1010.05 73.996 -359.265 25.5502 53.4105 25.9127 -135.705 265.707 1205.37 0.102741 0.137924 0.564921 -0.890789 -0.462655 0.153242 1.75847 -0.132452 0.71029 -0.168772 0.497933 5.68839 0.210562 1.90132 0.0833027 1.10101 -24.7927 -1.69717 -7.96946 -1.33922 -4.43904 -34.1345 4.29891 -12.4578 3.08294 -8.75373 30.8155 1.3466 8.73855 0.604799 4.79613 22.6596 -1.10371 8.64746 -0.39931 -1.40617 -0.393514 3.63428 177.177 4.44166 59.1955 1.49172 1.79514 1.46675 19.8828 814.611 39.2183 265.692 13.0841 31.1467 12.9378 84.7069 -980.045 71.9964 -348.629 24.8618 51.9649 25.2132 -131.711 259.798 1180.54 0.0957974 0.12661 0.532296 -0.881187 -0.180576 0.020707 1.6593 -0.136089 0.649757 -0.102491 0.399868 5.33623 0.137582 1.90367 0.124364 1.16404 -23.233 -1.78786 -6.90943 -1.43191 -3.41482 -33.6665 4.81595 -12.2314 3.07939 -8.17607 12.2416 1.43789 2.63849 1.12949 1.28843 21.4669 -1.13665 8.01222 -0.386034 -0.837772 -0.41838 3.27665 167.413 2.91869 58.4346 0.880004 2.64831 0.996321 21.244 761.971 41.0619 236.283 13.3451 33.0502 13.5444 66.8282 -965.652 82.0587 -342.464 27.4284 52.0137 27.8364 -128.364 246.614 1120.23 0.095468 0.128743 0.511544 -0.851475 -0.184636 0.0235205 1.63324 -0.132205 0.638449 -0.0995146 0.392857 5.30559 0.133862 1.89004 0.121023 1.15529 -22.4565 -1.73712 -6.67355 -1.39119 -3.29334 -32.6303 4.68506 -11.8575 2.99583 -7.9278 12.205 1.39826 2.66672 1.09855 1.31377 21.0427 -1.10419 7.84756 -0.374979 -0.813391 -0.406425 3.20531 165.21 2.83974 57.6284 0.856241 2.5771 0.969343 20.927 737.923 39.8976 228.753 12.9668 32.1114 13.1607 64.6461 -936.881 79.8349 -332.293 26.6878 50.6072 27.0834 -124.574 241.241 1097.79 -0.00604776 -0.0154038 0.0234515 0.152612 -0.873872 0.416473 -0.107949 -0.0448358 -0.0280466 -0.0569978 -0.00882284 -0.664458 0.0644733 -0.149904 0.0225252 -0.0553233 -1.05131 0.94651 -0.190599 1.04738 -0.0986449 5.82041 -1.34025 1.96165 -0.92928 1.4645 58.4372 0.000213384 19.5269 -0.083558 11.8216 -1.41024 -0.388237 -0.403419 -0.142429 -0.493568 -0.140831 -0.0884701 -21.0029 1.33686 -5.51283 0.420846 0.462128 0.411543 -0.828673 34.784 -20.6248 8.12279 -7.21664 -22.8428 -6.47788 0.348913 166.848 -23.9018 56.2471 -9.47517 -16.5878 -9.2059 19.2108 -16.2792 -97.765 -0.00675927 -0.0171051 0.025036 0.14641 -0.846135 0.403608 -0.112518 -0.0436248 -0.0298163 -0.0554586 -0.0101271 -0.690351 0.0626383 -0.160548 0.0218535 -0.0626864 -1.07102 0.919799 -0.201724 1.01791 -0.105866 5.62104 -1.30413 1.89444 -0.904225 1.41593 56.6966 6.37203e-05 18.9453 -0.0814146 11.4696 -1.43618 -0.377749 -0.414144 -0.138583 -0.480236 -0.13703 -0.0934772 -21.3433 1.29881 -5.66815 0.408863 0.448333 0.399811 -0.908821 34.8876 -20.0427 8.2563 -7.01319 -22.1999 -6.29505 0.460665 161.49 -23.2591 54.4405 -9.22004 -16.1416 -8.95788 18.5938 -16.3873 -98.3326 -0.00805842 -0.0149256 -0.00820572 0.124698 -0.0131788 -0.130525 -0.141611 -0.0634658 -0.0358175 -0.0840821 -0.00815451 -0.638957 0.0707139 -0.210192 -0.00212823 -0.158337 0.340488 0.698206 0.0456344 0.72497 -0.190244 4.75704 1.01498 1.46836 0.262237 1.03814 0.838475 -1.97998 0.657536 -1.89678 0.491417 -1.84076 -0.549271 -0.517715 -0.195891 -0.727558 -0.195554 -0.105836 -20.1478 1.4672 -6.66103 0.457128 -0.0512596 0.436984 -2.18233 -10.9731 -15.3073 -2.18037 -4.62241 -15.89 -4.70178 0.308387 136.377 20.8399 43.3939 6.99341 5.9904 6.50774 13.0032 -21.1966 -110.079 -0.00849625 -0.0161131 -0.00629397 0.119757 -0.0102377 -0.127854 -0.143369 -0.0617273 -0.0367399 -0.0817776 -0.00909386 -0.654576 0.0687154 -0.215492 -0.0021028 -0.160631 0.294172 0.678496 0.0320019 0.704548 -0.19245 4.59652 0.985857 1.418 0.254335 1.00337 0.72898 -1.92499 0.610433 -1.84414 0.460404 -1.83859 -0.534223 -0.519827 -0.190529 -0.707616 -0.190202 -0.108511 -20.2831 1.42573 -6.708 0.444203 -0.0505373 0.424613 -2.19927 -9.86147 -14.8752 -1.84914 -4.4918 -15.4424 -4.56901 0.391208 132.044 20.2431 42.0048 6.79239 5.81216 6.32052 12.5794 -21.0289 -109.491 0.00440329 0.00814979 0.00460351 -0.0683121 0.00632712 0.0715259 0.0773729 -0.0254932 0.0245203 -0.0205208 0.0215703 0.348857 0.265646 0.105252 0.216037 0.0635216 -0.191333 0.222348 -0.0359245 0.488189 -0.0316461 -2.60606 0.837732 -0.843375 0.618821 -0.517249 -0.39975 -4.5877 0.586813 -2.54798 0.529465 1.00572 -0.217786 0.325468 -0.0937891 -0.174529 -0.0947516 0.105122 11 5.53883 3.43855 1.77286 4.50544 1.82695 0.986868 6.16984 -4.85102 1.45145 -1.32388 -10.6708 -1.47221 0.0483419 -74.7122 15.2481 -24.5182 6.4295 11.3057 5.45596 -7.87132 11.5808 60.1231 0.00464104 0.00879519 0.00355937 -0.0656105 0.00475016 0.0700584 0.0783209 -0.0247688 0.0248823 -0.0199306 0.0216047 0.357324 0.258271 0.10839 0.210044 0.0653995 -0.165961 0.216314 -0.0281976 0.47474 -0.0266844 -2.51822 0.814902 -0.81474 0.60193 -0.499653 -0.34174 -4.45998 0.58616 -2.477 0.524167 1.00443 -0.211596 0.3254 -0.091131 -0.169507 -0.0920667 0.105255 11.0726 5.38506 3.46928 1.72364 4.38045 1.77622 1.00167 5.5594 -4.71939 1.26383 -1.28812 -10.3768 -1.4323 -0.00274021 -72.3402 14.833 -23.737 6.25409 10.9974 5.30748 -7.61854 11.4883 59.7966 0.641561 -1.31751 -0.357043 0.59814 1.37461 2.15815 11.052 0.611824 4.07677 0.699229 2.7779 -54.8609 1.41289 -18.0057 0.951949 -10.5894 15.6788 -2.46776 4.74356 -1.82393 2.56066 22.9255 5.00152 9.35735 4.10321 6.61447 -91.8949 2.26225 -29.505 1.46864 -18.0364 142.725 5.49603 51.1189 2.16005 6.31253 2.19098 19.483 -1714.27 28.9145 -565.835 9.04514 19.2585 9.31451 -184.983 -515.261 52.6945 -161.572 15.9602 38.7545 15.955 -46.988 658.27 102.571 253.112 45.5828 83.2138 42.3988 107.96 1638.16 737.843 0.625511 -1.27648 -0.35169 0.585502 1.32935 2.10071 10.76 0.594874 3.96856 0.679868 2.70378 -53.2435 1.37366 -17.4743 0.925552 -10.2765 15.3428 -2.39833 4.64522 -1.7725 2.50982 22.3642 4.86475 9.12282 3.99068 6.44644 -89.1033 2.1996 -28.6056 1.42815 -17.4873 138.887 5.34374 49.7414 2.10019 6.13771 2.13026 18.9562 -1664.67 28.1116 -549.458 8.79401 18.7245 9.0559 -179.624 -503.118 51.2115 -157.813 15.5107 37.6613 15.5057 -45.9293 641.419 99.7628 246.564 44.3319 80.9298 41.2357 105.124 1593.73 724.047 -0.581229 1.18958 0.333239 -0.5277 -1.3704 -1.89998 -10.0134 -0.57233 -3.7847 -0.732484 -2.59924 49.5298 -1.28349 16.0381 -0.947901 9.35965 -14.6366 1.43049 -3.96317 1.29615 -2.00307 -20.23 -4.2756 -8.56895 -3.30179 -6.08311 91.614 -2.03477 29.3792 -0.977232 17.8765 -129.315 -5.1345 -47.0995 -2.05316 -6.57114 -2.08379 -18.4639 1547.64 -26.2693 506.296 -8.2193 -19.2303 -8.41257 162.392 481.041 -30.0806 140.665 -7.89175 -27.2811 -8.17378 33.5627 -580.913 -87.8748 -229.331 -38.263 -67.3282 -36.417 -101.449 -1484.26 -681.794 -0.566844 1.15214 0.328516 -0.516994 -1.32531 -1.8497 -9.75015 -0.556478 -3.68457 -0.712197 -2.53007 48.0613 -1.24786 15.5617 -0.921616 9.0811 -14.3288 1.38992 -3.8863 1.25942 -1.9676 -19.7431 -4.15901 -8.35618 -3.21155 -5.92975 88.8318 -1.97844 28.4838 -0.950409 17.3322 -125.849 -4.99227 -45.8336 -1.99627 -6.38911 -2.02604 -17.9653 1502.69 -25.5401 491.58 -7.99114 -18.6971 -8.17905 157.664 469.834 -29.227 137.482 -7.66679 -26.5072 -7.94109 32.8758 -566.204 -85.4752 -223.441 -37.2157 -65.486 -35.4202 -98.7939 -1444.1 -669.509 -0.743719 1.53846 0.394944 -0.743372 -1.29149 -2.61476 -12.81 -0.961061 -4.95131 -0.915533 -3.3364 64.0727 -1.64989 20.664 -1.11491 12.0888 -17.3339 0.892838 -5.21732 0.88446 -2.4184 -28.4795 -6.18711 -11.4522 -4.67339 -8.25068 86.3402 -3.27368 26.7877 -2.15389 16.2974 -165.42 -8.53853 -61.1933 -3.42016 -8.22105 -3.39918 -24.6337 2002.23 -33.7644 653.279 -10.4518 -22.5571 -10.8011 208.407 569.551 -18.0891 178.004 -5.09349 -18.0719 -4.87531 51.8626 -817.626 -126.917 -311.1 -57.0783 -95.2615 -52.2648 -131.009 -1898.6 -818.45 -0.724689 1.49162 0.388187 -0.726386 -1.24908 -2.54441 -12.4679 -0.934387 -4.81836 -0.890146 -3.24649 62.2059 -1.60406 20.061 -1.08397 11.7356 -16.9442 0.867287 -5.10322 0.859223 -2.36996 -27.7578 -6.01717 -11.1574 -4.54487 -8.03589 83.7211 -3.18286 25.9699 -2.09429 15.8003 -160.94 -8.30153 -59.532 -3.32521 -7.99305 -3.30482 -23.9623 1944.76 -32.8265 634.517 -10.1615 -21.9312 -10.5011 202.412 555.73 -17.5703 173.731 -4.94677 -17.5553 -4.73477 50.6493 -796.228 -123.428 -302.9 -55.5062 -92.6398 -50.8259 -127.52 -1846.83 -801.896 0.0480633 0.0326503 0.417483 0.352118 -0.409877 -0.470473 0.820007 0.390028 0.254557 0.100348 0.149295 1.31745 -0.308828 0.480156 -0.232496 0.301122 -18.3212 4.20735 -6.48006 1.13177 -4.09557 13.4366 -9.2753 4.95945 -5.06372 2.70375 27.3248 -0.104563 9.18785 -1.31287 5.35717 10.5553 3.37396 3.36878 1.26072 0.885327 1.19754 1.01429 40.7277 -6.42295 14.4368 -2.09115 -4.8312 -2.15581 5.391 601.969 -90.5456 209.267 -29.833 -23.4113 -30.5185 75.5637 385.245 -173.433 138.116 -66.3417 -94.1262 -59.5258 52.8742 120.953 450.446 0.0450349 0.0276479 0.410166 0.338561 -0.391896 -0.459835 0.782634 0.379105 0.242572 0.0974656 0.142162 1.19548 -0.300313 0.438319 -0.226113 0.275632 -17.9055 4.08956 -6.33132 1.09964 -4.00077 12.9908 -9.01946 4.79719 -4.92436 2.61349 26.3443 -0.10193 8.85861 -1.27669 5.16382 10.1363 3.27947 3.23285 1.22541 0.859918 1.16399 0.971708 37.8169 -6.24587 13.4417 -2.03349 -4.69856 -2.09636 5.04262 587.278 -88.0104 204.135 -28.9978 -22.746 -29.6643 73.6946 373.149 -168.65 133.809 -64.5121 -91.5365 -57.8851 51.2445 116.51 431.592 0.00766229 0.0069301 0.0555121 -0.107341 0.0315469 -0.0205764 0.132114 0.0858401 0.0640719 0.168443 0.0336796 0.290051 -0.0828185 0.12847 0.274836 0.106161 -2.42843 -0.168332 -0.754991 -0.488204 -0.438315 -4.10616 -2.78747 -1.53649 -1.56836 -0.681921 -2.10849 0.864952 -0.788668 0.412031 -0.506455 1.70662 0.741598 0.743263 0.276927 1.45335 0.303956 0.365383 9.0788 -1.72293 3.69009 -0.539975 5.72997 -0.558539 1.68396 79.7054 3.8866 25.4352 1.25033 10.8639 0.913041 7.67885 -117.825 -54.5591 -42.64 -20.4016 -30.8476 -19.754 -16.5142 19.591 78.9442 0.00749752 0.00685455 0.0538442 -0.104247 0.0304807 -0.0199335 0.128855 0.0834535 0.0624295 0.163758 0.0328277 0.284424 -0.0805117 0.125711 0.267191 0.103697 -2.35816 -0.163627 -0.733078 -0.474601 -0.425569 -3.98984 -2.70984 -1.49304 -1.52467 -0.662515 -2.04351 0.840892 -0.764615 0.400576 -0.491094 1.66272 0.72098 0.723789 0.269228 1.41293 0.295504 0.355627 8.8771 -1.67494 3.6044 -0.524935 5.57058 -0.542981 1.64279 77.4285 3.778 24.7076 1.2154 10.5612 0.887493 7.45849 -114.507 -53.0397 -41.4402 -19.8334 -29.9884 -19.2039 -16.0501 19.0767 76.9285 0.0124547 0.01127 0.0904967 -0.174949 0.0510495 -0.0329178 0.214718 0.0365001 0.0839879 0.0479126 0.0277734 0.47153 -0.306299 0.188879 -0.28711 0.104827 -3.95905 -0.0100745 -1.29065 -0.366579 -0.736718 -6.69252 -1.95151 -2.43736 -1.10329 -1.3093 -3.41237 2.02538 -1.46584 1.29178 -1.06671 2.77356 0.318636 1.03455 0.141828 0.418114 0.144872 0.426837 14.7575 -6.37795 5.58216 -2.05084 -5.97766 -2.16646 2.30489 129.945 0.550815 42.776 0.116429 8.3152 0.204924 13.9296 -192.042 -39.3411 -68.218 -16.1409 -22.4808 -15.1122 -25.7213 31.8381 128.301 0.0121805 0.0111317 0.0877944 -0.16992 0.0493475 -0.0318968 0.209366 0.0354875 0.0818607 0.0465832 0.0271281 0.46206 -0.297772 0.184842 -0.279117 0.102643 -3.84486 -0.00976346 -1.25338 -0.356352 -0.715398 -6.50321 -1.89711 -2.3685 -1.07252 -1.27222 -3.308 1.96904 -1.42191 1.25585 -1.03513 2.70175 0.309795 1.00757 0.137892 0.406513 0.14085 0.415574 14.423 -6.2004 5.45223 -1.99375 -5.81125 -2.10615 2.24924 126.241 0.534815 41.5561 0.112972 8.08322 0.199009 13.532 -186.639 -38.2445 -66.2999 -15.691 -21.854 -14.691 -24.9988 30.9984 125.001 -0.173978 -0.143991 -1.23738 0.247493 1.52434 0.318875 -2.98862 0.0313731 -0.901094 0.0726559 -0.510151 -5.96374 0.142421 -1.87325 0.00683962 -1.15125 54.2019 0.391271 18.7194 -0.29332 11.1186 9.50108 2.51166 3.19196 1.34129 2.39201 -101.941 3.1728 -33.758 1.02334 -19.9863 -38.5585 0.208043 -12.0782 0.107676 0.546068 0.0950869 -3.46046 -186.018 2.91076 -59.6464 0.900324 0.0800571 0.983501 -18.2978 -1779.78 -13.0913 -608.854 -5.7832 2.40986 -4.14228 -213.632 272.953 50.9094 91.8221 19.5136 27.6173 17.9501 31.243 -442.354 -1736.74 -0.167688 -0.136476 -1.20664 0.243827 1.47629 0.312104 -2.89298 0.0305604 -0.87182 0.0707112 -0.493403 -5.7247 0.138526 -1.79672 0.00672324 -1.10456 52.7743 0.380999 18.2256 -0.284614 10.8256 9.29831 2.4437 3.12392 1.30529 2.33833 -98.9157 3.08475 -32.7556 0.99516 -19.3922 -37.3782 0.202773 -11.7059 0.104874 0.531537 0.0926353 -3.35187 -179.319 2.83117 -57.4783 0.875721 0.0793701 0.956597 -17.6187 -1732.02 -12.7405 -592.504 -5.62662 2.33088 -4.03126 -207.888 266.537 49.5298 89.6646 18.9846 26.8741 17.464 30.5094 -429.121 -1682.99 -0.0986958 -0.0907977 -0.611451 0.348922 -0.304033 0.581155 -1.70067 0.0893513 -0.576509 0.0612322 -0.368087 -3.7938 0.0211651 -1.47437 0.11421 -0.953409 26.7528 0.936805 9.24182 0.237986 5.48896 13.3425 -1.43322 4.26205 -0.276149 2.57867 20.3261 0.560558 5.69102 -0.164844 3.24522 -21.9644 0.733683 -7.42937 0.269454 0.481776 0.246683 -2.51305 -118.682 0.404485 -43.9508 0.126415 2.33976 0.197354 -17.6569 -878.12 -22.7347 -300.454 -7.81921 -7.18513 -7.28572 -105.354 382.815 -23.4222 124.561 -8.64567 -2.54634 -7.53026 39.1089 -252.113 -1020.22 -0.0963329 -0.0891993 -0.593462 0.338361 -0.294082 0.564428 -1.65665 0.0868491 -0.561578 0.0595079 -0.35852 -3.70757 0.0205584 -1.4398 0.111013 -0.930759 25.987 0.910574 8.9775 0.23122 5.33188 12.955 -1.39385 4.13796 -0.268815 2.5035 19.7106 0.544897 5.51598 -0.160336 3.14488 -21.3816 0.71313 -7.23221 0.261905 0.468194 0.239767 -2.44638 -115.782 0.392858 -42.8624 0.122779 2.27425 0.19174 -17.2105 -853.219 -22.0985 -291.937 -7.60048 -6.98204 -7.08186 -102.369 371.85 -22.7802 120.99 -8.40882 -2.48218 -7.32427 37.9847 -245.342 -993.267 -0.147708 -0.138369 -0.923479 0.422542 0.441412 0.342476 -2.54477 0.055009 -0.787592 -0.0423227 -0.472413 -5.77855 0.00776266 -2.18498 -0.147235 -1.31443 40.408 1.46874 13.6823 0.604654 8.04126 16.1576 -0.936657 5.24026 -0.549952 3.73988 -29.5782 0.588711 -10.6371 -0.386416 -6.64922 -32.8641 0.420536 -10.4701 0.164534 -0.432003 0.164243 -3.15846 -180.741 0.106122 -65.6687 0.122067 -3.12904 0.0576406 -25.5245 -1326.37 -35.516 -447.767 -11.7147 -16.2189 -11.1767 -153.197 463.581 -13.0789 152.352 -7.65495 -7.2072 -5.29615 49.3392 -377.21 -1533.93 -0.144067 -0.135656 -0.896588 0.409741 0.430955 0.332265 -2.478 0.0534588 -0.767038 -0.04117 -0.460095 -5.64144 0.00752481 -2.13209 -0.143162 -1.2826 39.2574 1.42767 13.2928 0.587652 7.81218 15.688 -0.91122 5.0877 -0.535077 3.63164 -28.8163 0.572253 -10.3616 -0.375761 -6.4765 -31.9844 0.408666 -10.1905 0.159893 -0.420197 0.15961 -3.07456 -176.205 0.102714 -64.0061 0.118524 -3.04247 0.0558868 -24.8693 -1288.89 -34.5234 -435.116 -11.3873 -15.7638 -10.8643 -148.87 450.3 -12.7269 147.984 -7.44649 -7.01485 -5.15312 47.9223 -367.013 -1493.01 -0.688674 1.82522 0.587832 -5.04204 -5.98012 1.21208 -11.816 -1.37396 -4.27097 -1.18789 -2.88769 76.2959 -1.02576 25.0861 -0.74116 14.9771 -25.4762 -5.45893 -8.46757 -2.12834 -4.95662 -192.73 -2.80452 -65.2966 -3.42409 -42.9501 400.89 -2.1538 130.352 -1.16914 78.5008 -152.386 -12.0708 -53.8293 -4.58831 -10.5376 -4.50511 -20.0141 2387.12 -20.639 788.884 -6.3433 -14.6374 -6.55306 258.51 833.556 121.576 277.93 45.5408 48.4438 42.1462 93.6647 -5528.95 -111.374 -1870.42 -42.1999 -105.025 -42.3171 -641.734 -1747.86 538.912 -0.660524 1.79619 0.548624 -4.88176 -5.84866 1.1914 -11.4098 -1.33535 -4.12607 -1.15436 -2.79151 74.6263 -0.996796 24.5394 -0.720078 14.6512 -24.2672 -5.30322 -8.06414 -2.06574 -4.71689 -186.984 -2.71451 -63.3508 -3.32061 -41.6751 390.905 -2.0924 127.116 -1.13475 76.5518 -147.48 -11.7317 -52.1072 -4.45943 -10.2403 -4.37855 -19.3809 2330.14 -20.0559 770.086 -6.164 -14.2205 -6.36784 252.371 799.416 118.109 266.524 44.2466 47.0219 40.947 89.8177 -5367.79 -108.046 -1815.91 -40.9385 -101.946 -41.0564 -623.035 -1693.5 557.504 0.540725 -1.62361 -1.18587 3.25726 6.80804 -0.915689 9.2929 1.09645 3.46374 1.01241 2.4265 -67.7541 1.0699 -22.0235 0.675966 -12.9722 51.8065 2.40775 16.0156 0.307201 9.62275 124.556 3.14718 43.6123 3.01189 29.168 -455.949 0.143889 -149.584 -1.34323 -90.3919 119.913 9.63029 43.2592 3.6497 8.96079 3.63283 16.6409 -2118.68 21.6421 -694.873 6.74293 13.3704 6.96308 -224.063 -1699.61 -57.0108 -540.369 -17.1792 -10.5453 -19.7827 -163.162 3573.69 97.5276 1235.99 43.2901 83.171 40.482 442.23 1375.79 -991.264 0.522147 -1.58698 -1.14389 3.15877 6.63233 -0.895333 9.00392 1.06579 3.35713 0.984054 2.35276 -66.0469 1.03996 -21.4701 0.656977 -12.647 50.1684 2.33925 15.504 0.297325 9.31498 120.94 3.0549 42.3481 2.92486 28.325 -443.722 0.139308 -145.576 -1.30659 -87.9692 116.315 9.36105 41.9673 3.54767 8.70983 3.53126 16.1479 -2063.43 21.0365 -676.776 6.5542 12.9946 6.7682 -218.242 -1648.02 -55.3916 -523.89 -16.6905 -10.2228 -19.2218 -158.135 3471.37 94.7238 1200.63 42.0512 80.795 39.3228 429.593 1335.25 -976.878 0.339096 -1.54628 -2.60861 -0.420245 1.99643 4.37266 5.86809 0.802037 2.44541 0.836502 1.90146 -64.2612 0.777418 -20.8117 0.86822 -12.2347 114.379 -3.83695 34.7394 -2.66701 19.4224 -15.9281 2.02811 -2.33067 2.3661 0.395159 -133.173 -0.0769755 -39.9572 1.60476 -22.9686 75.8944 7.02596 29.5974 2.89491 7.35684 2.89152 12.8982 -2006.69 15.5838 -656.535 4.69004 17.4161 4.82988 -210.673 -3756.99 74.4079 -1181 24.8685 49.8989 21.4957 -345.529 -455.64 34.0712 -95.4902 26.9146 42.0289 24.635 8.96843 871.749 -2199.53 0.336697 -1.48622 -2.55391 -0.392911 1.91352 4.2612 5.76537 0.780012 2.39776 0.813599 1.86094 -62.1181 0.756113 -20.1141 0.84442 -11.823 111.588 -3.72719 33.9041 -2.59015 18.9617 -15.1856 1.98105 -2.1649 2.30668 0.446709 -128.552 -0.0736841 -38.5392 1.56156 -22.1452 74.3039 6.83297 28.9494 2.8153 7.15535 2.81201 12.5991 -1943.45 15.157 -635.797 4.56172 16.939 4.69773 -203.985 -3661.02 72.272 -1151.01 24.1554 48.4526 20.877 -336.885 -437.237 33.3025 -90.9023 26.2339 40.9822 24.0147 9.3781 851.979 -2112.03 0.100468 0.094968 0.629886 -0.390147 0.261107 -0.570481 1.73118 -0.0670463 0.487961 -0.0276224 0.283666 3.96758 -0.0455818 1.15108 0.0428621 0.615315 -27.5597 0.085845 -9.82601 0.424169 -5.95343 -14.9199 1.48197 -4.70029 0.555853 -2.91062 -17.4527 -0.083473 -5.63181 0.500541 -3.55172 22.3583 -0.541064 6.71143 -0.20667 -0.191676 -0.185102 1.73034 124.114 -0.911597 37.8188 -0.287849 0.935058 -0.318043 10.1681 904.609 0.421034 316.202 -0.396611 -7.24669 -0.335562 115.306 -428.081 23.8819 -138.035 9.40181 7.57375 8.163 -42.4666 256.633 1046.34 0.0980557 0.0932529 0.611385 -0.378439 0.252351 -0.554051 1.68631 -0.0651648 0.475493 -0.0268334 0.276448 3.87651 -0.0442956 1.12551 0.041689 0.60207 -26.7715 0.083619 -9.54544 0.41251 -5.78343 -14.4885 1.44124 -4.564 0.540736 -2.82622 -16.9172 -0.0810877 -5.45843 0.486692 -3.44286 21.7646 -0.525871 6.53423 -0.200868 -0.186167 -0.1799 1.68545 121.063 -0.88586 36.9009 -0.279721 0.909446 -0.309071 9.93014 878.971 0.405759 307.247 -0.386723 -7.0482 -0.327348 112.045 -415.858 23.2271 -134.088 9.14391 7.36969 7.9394 -41.249 249.736 1018.66 0.1639 0.14701 1.1285 -0.376616 -1.27754 -0.242572 2.81859 0.0300492 0.870904 -0.0383391 0.487383 6.10976 -0.191764 2.01089 -0.0609044 1.28904 -49.4136 1.11313 -17.2036 1.18051 -10.2758 -14.4247 -2.97405 -5.07927 -1.4862 -3.43869 85.4723 -2.58748 27.5992 -1.04268 16.1264 36.3781 0.317172 11.5769 0.116415 -0.255125 0.10121 3.48907 190.792 -3.93735 63.0926 -1.22049 -1.20488 -1.33693 20.6975 1622.35 -20.2346 558.017 -7.81442 -22.182 -7.08686 197.791 -414.084 -61.2266 -143.76 -23.933 -31.3966 -21.8746 -51.9475 417.417 1675.22 0.15868 0.141323 1.09877 -0.367602 -1.23943 -0.236779 2.73448 0.0291856 0.844759 -0.0373074 0.47266 5.90649 -0.186459 1.94383 -0.0592433 1.2465 -48.0753 1.08188 -16.7372 1.14742 -9.9973 -14.0513 -2.89217 -4.94739 -1.44544 -3.34886 83.0082 -2.51559 26.8026 -1.0138 15.6604 35.317 0.30811 11.2383 0.113087 -0.248327 0.0983053 3.38639 184.79 -3.82843 61.1056 -1.18673 -1.17205 -1.29994 20.0442 1578.01 -19.6654 542.759 -7.595 -21.5593 -6.88773 192.378 -403.098 -59.5397 -139.94 -23.2734 -30.5345 -21.272 -50.5637 405.381 1626.15 -0.149871 -0.142299 -0.965465 0.453917 0.674532 0.283575 -2.58115 0.00674165 -0.736984 -0.00146515 -0.449592 -5.93722 0.0868377 -2.05506 0.0634769 -1.28119 42.2514 -0.208901 14.4781 -0.505967 8.626 17.3624 -1.30284 5.34787 -0.652398 3.64567 -45.1697 -0.657725 -15.2699 -1.34699 -9.1961 -33.33 0.00434792 -10.086 -0.00112664 -0.0812755 0.0269888 -2.69552 -185.647 1.75237 -63.4957 0.662861 1.26005 0.625238 -22.1803 -1386.94 1.04536 -471.973 2.61188 7.95064 1.26541 -163.989 498.196 -19.722 158.312 -8.75815 -8.91899 -7.57792 47.429 -382.536 -1561.11 -0.145972 -0.138995 -0.937911 0.440685 0.656816 0.275291 -2.51165 0.00654279 -0.717261 -0.00143879 -0.437559 -5.78568 0.0844088 -2.00244 0.0616968 -1.24828 41.0606 -0.203203 14.0702 -0.49199 8.3829 16.8677 -1.26695 5.19518 -0.634492 3.54182 -43.9481 -0.639467 -14.8567 -1.30956 -8.9473 -32.4226 0.00412999 -9.81207 -0.00113163 -0.0791379 0.0262015 -2.62282 -180.766 1.70335 -61.8239 0.644332 1.2247 0.607753 -21.5948 -1348.02 1.01879 -458.729 2.54001 7.73164 1.23099 -159.388 484.113 -19.1801 153.832 -8.51707 -8.67554 -7.36957 46.0838 -372.064 -1518.68 0.0199302 0.0346697 0.0309967 -0.338026 0.0358886 0.326401 0.349718 0.0755207 0.103651 0.0572637 0.055606 1.48371 -0.0917556 0.472456 -0.0862093 0.277955 -1.31388 -1.14008 -0.479225 -1.13387 -0.265391 -12.9011 -1.04357 -4.18838 -0.546603 -2.71757 -2.30207 0.0145673 -1.1212 -0.291268 -0.839638 4.5437 0.657434 1.4086 0.244589 0.502359 0.238902 0.398166 46.7801 -1.89733 15.1402 -0.620048 -1.78034 -0.620397 4.7318 42.6631 25.0571 15.1551 8.57577 24.9091 7.93676 5.70084 -369.913 -23.8228 -121.649 -9.01986 -13.0985 -7.83182 -39.4358 52.3088 264.647 0.0208946 0.0373824 0.0262718 -0.325244 0.0289832 0.319523 0.353061 0.0734824 0.10517 0.0557511 0.0567346 1.51906 -0.0891318 0.484889 -0.0837329 0.285591 -1.19279 -1.10771 -0.437526 -1.10175 -0.240798 -12.4775 -1.01251 -4.05005 -0.530007 -2.62844 -2.04032 0.0144101 -1.02391 -0.282849 -0.776494 4.5298 0.639684 1.40731 0.237987 0.489076 0.232458 0.399982 47.0751 -1.84306 15.2519 -0.602324 -1.72918 -0.602649 4.77832 39.626 24.3457 14.1126 8.33259 24.2035 7.71145 5.3325 -358.384 -23.1212 -117.847 -8.75414 -12.7075 -7.59984 -38.1961 51.8219 262.96 0.00314333 0.00546419 0.00563556 -0.0544396 -9.86402e-05 0.0530594 0.055134 -0.0651116 0.00288714 -0.0934076 0.00254943 0.233716 0.0715524 0.0766704 -0.144511 0.028982 -0.240058 0.654884 -0.0383139 0.811523 -0.0409241 -2.07796 1.52029 -0.38 0.621466 -0.325264 0.0220724 -2.014 -0.0110459 0.0344931 -0.0334815 0.716232 -0.559265 0.106239 -0.209667 -0.80249 -0.221517 -0.054862 7.36755 1.49327 2.43133 0.467428 -3.00872 0.475902 0.79326 7.80822 -14.3129 1.69569 -4.12648 -17.7432 -3.95486 -0.098331 -59.5834 28.4639 -13.958 11.534 11.4641 10.1281 -0.612995 8.245 41.6983 0.00329029 0.00587966 0.00488269 -0.0524037 -0.00100745 0.0519231 0.0556176 -0.0632901 0.0034863 -0.0907959 0.00289143 0.239038 0.0695723 0.0784846 -0.140478 0.0305476 -0.220333 0.636761 -0.0328704 0.789029 -0.0371298 -2.01017 1.4783 -0.366064 0.604387 -0.314129 0.0519669 -1.95792 -0.000538896 0.0335817 -0.0264106 0.71367 -0.543619 0.109131 -0.203801 -0.780052 -0.215321 -0.0513453 7.40896 1.45195 2.44593 0.454494 -2.92475 0.462734 0.798686 7.30545 -13.9168 1.55271 -4.01236 -17.2514 -3.8455 -0.127958 -57.7348 27.6779 -13.5053 11.2154 11.1492 9.84847 -0.573975 8.16506 41.4141 0.00601438 0.016744 -0.0255641 -0.0507449 0.322496 -0.139461 0.107199 0.0190303 0.0372978 0.0191363 0.0209536 0.71928 -0.234237 0.252914 -0.19838 0.154961 1.14264 -0.200682 0.470575 -0.464759 0.366849 -1.92355 1.32863 -0.686703 0.625115 -0.505456 -21.5318 0.0604972 -6.81677 0.0382872 -4.03313 1.3998 0.166103 0.481705 0.0741407 0.167659 0.0735586 0.174268 22.7057 -4.87378 7.84639 -1.56862 -4.12593 -1.62527 2.79795 -37.7699 4.29462 -14.5813 0.956864 10.0852 1.29293 -6.22141 -55.0274 24.8475 -19.2854 10.0678 11.5683 9.61859 -7.06756 16.1551 101.424 0.00668657 0.0183105 -0.0269874 -0.0474668 0.310258 -0.134362 0.111442 0.0185356 0.0386935 0.0186484 0.0218495 0.741616 -0.22768 0.260014 -0.192817 0.159144 1.15757 -0.194741 0.473157 -0.451511 0.366152 -1.83432 1.29278 -0.655553 0.608487 -0.483929 -20.8234 0.0589509 -6.59056 0.0373952 -3.89892 1.42305 0.161781 0.489247 0.0721902 0.163378 0.0716243 0.176546 22.9564 -4.73735 7.92265 -1.52471 -4.01022 -1.57978 2.81858 -37.7413 4.16732 -14.5187 0.927722 9.79764 1.25449 -6.1642 -52.8132 24.1775 -18.5184 9.79584 11.2611 9.35871 -6.79224 16.2409 101.74 -0.10156 -0.143189 -0.5679 1.0852 1.08401 -0.635766 -1.7602 0.130681 -0.569937 0.0811952 -0.336699 -6.03712 -0.0187779 -1.9517 0.057623 -1.12525 24.7804 0.899544 8.46575 0.415878 5.11005 41.4643 -2.93764 13.5245 -1.26245 8.88276 -72.741 -0.506846 -24.0972 0.982753 -14.3236 -22.7769 1.08797 -7.47389 0.390675 0.651748 0.374008 -2.40358 -189.424 -0.449954 -61.9077 -0.124194 1.13636 -0.122428 -19.773 -812.65 -21.749 -275.985 -7.77038 -10.9277 -6.98455 -95.1793 1189.35 -43.7886 392.335 -15.7997 -15.6543 -14.9197 127.506 -261.689 -1216.7 -0.101459 -0.145803 -0.545169 1.04895 1.06444 -0.622029 -1.73468 0.126931 -0.561978 0.078791 -0.332131 -6.00661 -0.0183821 -1.94328 0.0558805 -1.12151 23.9393 0.873356 8.17929 0.403281 4.93698 40.1946 -2.85953 13.1091 -1.22981 8.61137 -71.0716 -0.493187 -23.5452 0.954844 -13.9964 -22.345 1.05672 -7.33391 0.379438 0.632365 0.363235 -2.35983 -187.017 -0.440075 -61.1413 -0.121584 1.10184 -0.119891 -19.5424 -786.718 -21.1185 -267.191 -7.54599 -10.6012 -6.7822 -92.1546 1154.04 -42.6396 380.67 -15.3865 -15.2662 -14.5297 123.703 -256.145 -1193.03 0.100891 0.143364 0.548381 -1.09308 -0.943602 0.608646 1.74947 -0.123268 0.621748 -0.107867 0.393941 6.04894 0.00989387 2.23528 -0.228972 1.43985 -23.921 -1.29654 -7.95958 -0.706317 -4.70096 -41.7621 2.45604 -13.5179 1.034 -8.66379 63.3544 -0.333026 21.9404 -1.06433 13.5369 22.6417 -1.02437 7.90541 -0.36003 -0.881583 -0.353173 2.85766 189.841 0.264992 67.8738 0.0683812 -4.70666 0.0431928 25.7539 784.381 30.3653 261.733 10.2824 17.2201 10.0267 87.1527 -1197.86 34.4869 -393.157 13.2479 11.2234 11.9731 -126.422 260.157 1213.26 0.100988 0.146404 0.525738 -1.05621 -0.928636 0.595923 1.72578 -0.119717 0.612864 -0.104711 0.388094 6.0271 0.00975364 2.22198 -0.222452 1.42916 -23.0938 -1.25923 -7.68387 -0.685571 -4.53725 -40.4765 2.39157 -13.1001 1.00788 -8.3969 61.9694 -0.323285 21.4562 -1.03412 13.2363 22.2268 -0.994823 7.75788 -0.349623 -0.855723 -0.342957 2.80279 187.611 0.260433 67.004 0.0673791 -4.5726 0.0429179 25.3779 759.019 29.4934 253.263 9.98754 16.7171 9.73921 84.3267 -1162.16 33.6013 -381.42 12.9074 10.9617 11.6668 -122.632 254.77 1190.35 -0.0617727 -0.088506 -0.293099 0.785918 -0.512817 0.198015 -1.07349 0.0920512 -0.408975 0.0402012 -0.223341 -3.74768 -0.133138 -1.37414 -0.0849339 -0.921708 12.7638 0.913752 3.80302 0.500736 1.81882 30.0217 -4.45004 10.8599 -2.68415 6.63912 34.1742 0.949222 11.047 0.968447 6.51848 -13.9032 0.769784 -5.0906 0.259544 0.317209 0.283138 -2.02317 -117.755 -2.81084 -41.8738 -0.839925 -1.80993 -0.95649 -15.7112 -418.296 -21.0578 -129.858 -6.69176 -11.8974 -6.91211 -36.5731 861.061 -76.1507 304.467 -25.7332 -45.2002 -25.1791 113.517 -159.807 -748.142 -0.0623683 -0.0916464 -0.279059 0.758905 -0.489547 0.189147 -1.06354 0.0893935 -0.404304 0.0389595 -0.221203 -3.76016 -0.129541 -1.37488 -0.0826886 -0.91948 12.2799 0.887343 3.65398 0.485933 1.74199 29.0879 -4.32929 10.5245 -2.61157 6.4338 32.922 0.922431 10.6389 0.941021 6.27648 -13.6878 0.747535 -5.00669 0.252012 0.307323 0.274949 -1.98652 -116.911 -2.73486 -41.5207 -0.817271 -1.76203 -0.930614 -15.5455 -403.837 -20.4503 -125.299 -6.49862 -11.5473 -6.71299 -35.2359 835.218 -74.0907 295.36 -25.0396 -43.9829 -24.4998 110.142 -156.836 -735.974 -0.025273 -0.023317 -0.187128 0.384863 -0.103968 0.0517073 -0.435684 -0.100536 -0.131897 -0.0867502 -0.0501366 -0.975379 0.10488 -0.244238 0.111254 -0.115563 8.1867 0.429297 2.79744 0.711377 1.68149 14.7229 2.20159 4.88615 1.36494 2.47549 6.95001 -0.0102484 2.20609 -0.029092 1.41434 -5.62774 -0.87441 -1.76761 -0.327803 -0.758283 -0.321526 -0.520383 -30.5246 2.17602 -8.49429 0.706137 2.30793 0.698712 -1.68067 -268.708 -10.0784 -91.2688 -3.60327 -16.1735 -3.06473 -31.5549 422.477 46.5324 140.972 18.7788 29.1345 16.9565 47.0946 -64.6013 -261.705 -0.0247122 -0.023013 -0.181559 0.373837 -0.100521 0.0500618 -0.424786 -0.0977445 -0.12864 -0.0843439 -0.0489924 -0.955423 0.101955 -0.23984 0.108151 -0.113789 7.95097 0.417291 2.71693 0.691528 1.63309 14.3072 2.14014 4.74815 1.32683 2.40534 6.73808 -0.00998653 2.1385 -0.0283119 1.37125 -5.4817 -0.85013 -1.72197 -0.3187 -0.737248 -0.312599 -0.507112 -29.8249 2.11533 -8.30791 0.686444 2.24356 0.679224 -1.65061 -261.058 -9.79661 -88.6709 -3.50258 -15.7223 -2.97904 -30.6572 410.605 45.234 137.01 18.2549 28.3213 16.4833 45.7708 -62.8945 -254.955 -0.0261161 -0.019056 -0.227658 -0.178409 0.243893 0.243973 -0.445669 -0.311744 -0.0859719 -0.0136802 -0.0557542 -0.771258 0.2376 -0.257378 0.359843 -0.170964 9.98997 -2.17693 3.64188 -0.421522 2.24348 -6.80717 11.2626 -2.92684 5.27342 -1.57085 -16.2666 3.16656 -5.58353 3.49362 -3.40009 -5.73716 -2.69245 -1.38023 -0.965246 -0.129495 -0.915719 -0.0997052 -23.868 4.9438 -7.96585 1.55936 7.49034 1.5503 -2.64738 -328.227 46.8067 -116.479 13.9792 8.48482 15.3012 -43.6858 -195.162 213.435 -77.8952 74.1406 99.4951 70.6382 -34.8464 -65.7452 -248.951 -0.0244941 -0.0163583 -0.223599 -0.171455 0.233625 0.238483 -0.425561 -0.303032 -0.0809845 -0.0132519 -0.0526257 -0.704633 0.23103 -0.235139 0.349876 -0.157148 9.76181 -2.11597 3.55726 -0.409456 2.19119 -6.57968 10.9504 -2.83256 5.1275 -1.51918 -15.6975 3.07859 -5.38921 3.39659 -3.28203 -5.51119 -2.61721 -1.31948 -0.938267 -0.125482 -0.890118 -0.0893304 -22.2628 4.8071 -7.43003 1.51625 7.28286 1.50745 -2.46869 -320.184 45.4959 -113.603 13.5876 8.24135 14.8728 -42.5938 -189.003 207.519 -75.482 72.0862 96.7422 68.6809 -33.7929 -63.3448 -238.678 0.00541648 0.00496295 0.0393592 -0.0810661 0.0232362 -0.0129489 0.0934103 0.0330934 0.0289141 0.031458 0.000565361 0.207816 -0.301967 0.0839547 -0.285478 0.0510674 -1.72169 -0.0777411 -0.535103 -0.382482 -0.287557 -3.101 -1.93997 -0.980825 -1.02819 -0.487632 -1.55284 2.02542 -0.802316 1.28494 -0.574454 1.20673 0.286788 0.384494 0.12434 0.273255 0.126322 0.115395 6.5058 -6.29022 2.4756 -2.02299 -5.94643 -2.07507 1.03087 56.5076 1.84502 18.0288 0.494652 8.49792 0.53825 5.49133 -88.9821 -38.0438 -28.767 -15.362 -20.3071 -14.1418 -8.97423 13.853 56.0278 0.00530428 0.0049181 0.038166 -0.0787248 0.0224399 -0.0125327 0.0911426 0.0321741 0.0282212 0.0305847 0.000617479 0.203976 -0.293562 0.0822672 -0.277532 0.0500361 -1.67164 -0.0755615 -0.519494 -0.371824 -0.279119 -3.01307 -1.88593 -0.95298 -0.999544 -0.47372 -1.50462 1.96907 -0.778315 1.24919 -0.557461 1.17601 0.278822 0.374756 0.120885 0.265669 0.122813 0.112511 6.36526 -6.11515 2.42023 -1.96668 -5.78092 -2.01732 1.0067 54.8883 1.79332 17.5114 0.480772 8.26114 0.52316 5.33321 -86.4748 -36.9842 -27.956 -14.9342 -19.7413 -13.748 -8.72091 13.4921 54.6127 -13 0.00646201 0.0169751 -0.0256967 -0.132485 0.764814 -0.358866 0.110978 0.00015547 0.0370684 0.0178626 0.0170105 0.757152 -0.0803511 0.250418 0.00956893 0.122346 1.16726 -0.475919 0.355608 -0.828932 0.254012 -4.76318 0.750434 -1.61764 -0.366738 -1.09072 -53.6741 -0.0415587 -17.7639 0.0983503 -10.7822 1.39288 0.00140067 0.465093 0.00130487 0.148859 0.00127559 0.156248 24.6881 -1.72412 8.18806 -0.578808 0.215041 -0.578016 2.70663 -39.0777 10.4985 -12.2899 3.54655 18.2948 3.39288 -3.63425 -128.794 12.9391 -43.5078 4.55016 -7.22802 4.34147 -14.8716 15.4421 104.791 0.00728127 0.0190986 -0.0276594 -0.126656 0.739503 -0.34749 0.116161 0.000153195 0.0387973 0.0173921 0.0181987 0.791928 -0.0781301 0.26207 0.00936856 0.130126 1.1942 -0.462659 0.365532 -0.805876 0.258876 -4.59263 0.730317 -1.55993 -0.356076 -1.05271 -52.0463 -0.0401969 -17.2247 0.09612 -10.4551 1.42261 0.00137867 0.475005 0.00127445 0.144937 0.0012465 0.159535 25.2025 -1.67646 8.36079 -0.56281 0.210475 -0.562039 2.76492 -39.3089 10.206 -12.3877 3.44775 17.786 3.29834 -3.67993 -124.536 12.5927 -42.0719 4.42821 -7.01881 4.22517 -14.3824 15.5794 105.704 0.0127452 0.0233792 0.0133557 -0.197525 0.0180879 0.20697 0.215449 0.0165873 0.0746713 0.0375666 0.0419069 1.03639 0.00083376 0.361754 0.131741 0.212099 -0.556644 -0.412381 -0.226368 -0.605167 -0.0829289 -7.10832 -0.801665 -2.32746 -0.818373 -1.44591 -1.18429 2.8728 -1.08916 1.98491 -0.833358 2.69045 0.137293 0.920736 0.0442554 0.312827 0.0490955 0.323066 33.7269 0.0193978 11.5933 0.00558861 2.84166 0.026231 4.09868 18.0959 9.14023 6.93742 3.12819 13.4133 2.95195 2.90807 -192.267 -15.3786 -63.3858 -5.0466 -15.6809 -4.85973 -20.6764 29.7532 172.311 0.0135412 0.0257155 0.00991597 -0.189577 0.0127119 0.202981 0.218993 0.0161326 0.0757772 0.0365565 0.0426581 1.07183 0.000819133 0.373125 0.128184 0.219081 -0.473331 -0.400849 -0.197447 -0.588244 -0.0670011 -6.86725 -0.778937 -2.24822 -0.795184 -1.39693 -0.98026 2.7939 -1.00186 1.93078 -0.775853 2.69466 0.133529 0.921509 0.0430425 0.304414 0.0477499 0.322897 34.1717 0.0190425 11.732 0.00549432 2.76493 0.0255681 4.13857 16.0931 8.88464 6.24431 3.04075 13.0382 2.86939 2.66025 -186.154 -14.9433 -61.3667 -4.90365 -15.2373 -4.72203 -20.0153 29.5808 171.934 -0.000736274 -0.00134637 -0.000848234 0.0115408 -0.000554292 -0.0120904 -0.0124486 -0.015091 -0.00338012 0.0102498 -0.00343445 -0.0597062 -0.0255686 -0.0143614 0.0981544 -0.0200075 0.0355336 0.398863 0.00918077 0.125829 0.0144582 0.415322 0.388614 0.205995 -0.234818 0.181736 0.0338914 4.63175 -0.0398946 3.18434 0.0388729 -0.155463 -0.124719 -0.0454819 -0.0434609 0.0845627 -0.0429628 -0.0108266 -1.94323 -0.54907 -0.528849 -0.182015 2.10672 -0.190247 -0.0959932 -1.15728 -8.8275 -0.326951 -2.82531 -2.78588 -2.95732 -0.0706307 11.2337 7.0681 4.96723 2.62604 -4.18578 2.4951 2.45032 -1.71929 -9.94515 -0.000782827 -0.00148294 -0.000645879 0.0110768 -0.000254812 -0.0118571 -0.012658 -0.0146753 -0.00347131 0.009966 -0.00345087 -0.06179 -0.0248646 -0.015209 0.0954459 -0.0202036 0.0305938 0.387864 0.00760609 0.122348 0.0132649 0.401244 0.37787 0.199439 -0.228386 0.176196 0.0229708 4.50413 -0.0421336 3.09658 0.0357891 -0.155744 -0.121284 -0.0457519 -0.0422639 0.082221 -0.0417796 -0.0110371 -1.96975 -0.533953 -0.540973 -0.177004 2.04859 -0.185009 -0.102253 -1.03775 -8.58408 -0.288694 -2.7474 -2.70881 -2.87577 -0.0589135 10.8767 6.87269 4.81448 2.55347 -4.07114 2.42614 2.37749 -1.70964 -9.92578 0.105998 0.14298 0.610099 -1.01519 -0.884345 0.426849 1.76546 -0.00649566 0.577757 -0.0259098 0.352326 6.23167 0.0824386 2.02829 0.0284231 1.23304 -26.9046 -0.391022 -9.03813 -0.377449 -5.34726 -36.5867 1.97973 -12.217 0.541461 -7.85 62.3959 2.22981 21.011 -1.15463 12.5153 21.9399 -0.0518868 7.22729 -0.0155757 -0.194803 -0.0223893 2.35183 201.686 1.77889 66.1855 0.582304 0.687459 0.554326 21.3761 891.993 9.39819 298.988 3.35282 9.44747 3.04178 100.677 -990.084 31.0606 -330.696 10.0565 5.09405 10.5743 -110.685 242.047 1245.7 0.106325 0.147477 0.584596 -0.980131 -0.873787 0.419936 1.74365 -0.00631017 0.570793 -0.0251255 0.348013 6.24112 0.080191 2.03281 0.027846 1.23537 -25.971 -0.379766 -8.72492 -0.36634 -5.16132 -35.4507 1.92701 -11.8376 0.528362 -7.60782 61.162 2.16909 20.5943 -1.12126 12.2682 21.5572 -0.0504033 7.10216 -0.0151285 -0.188854 -0.0217527 2.31175 200.019 1.73039 65.6588 0.56643 0.672941 0.539224 21.2197 863.16 9.12857 289.33 3.2569 9.17147 2.9545 97.4284 -960.496 30.2376 -320.813 9.79056 4.98652 10.2938 -107.377 237.211 1223.75 -0.106913 -0.143646 -0.623673 1.0143 0.971745 -0.449049 -1.78028 0.00484608 -0.610684 0.0729971 -0.375003 -6.25828 -0.079242 -2.1524 0.236683 -1.31316 27.5075 0.509474 9.38245 0.484776 5.54546 36.556 -1.50757 12.4075 -0.228878 7.80694 -68.5328 -0.442076 -22.4516 1.87462 -13.5435 -22.1224 0.0382407 -7.51941 0.0123478 0.583758 0.0132551 -2.59909 -202.522 -1.71029 -68.9383 -0.581256 5.00433 -0.553753 -23.9182 -912.028 -12.0363 -308.841 -4.05589 -11.8473 -3.99798 -106.147 989.266 -22.5411 334.047 -7.3912 0.544817 -7.93074 114.183 -244.051 -1254.21 -0.107143 -0.14794 -0.597986 0.979422 0.958477 -0.441419 -1.75748 0.00470618 -0.602617 0.0709171 -0.369948 -6.26303 -0.0770819 -2.15218 0.229961 -1.31249 26.5615 0.494965 9.06115 0.470726 5.35491 35.4237 -1.46781 12.0239 -0.22435 7.56652 -67.1193 -0.430587 -21.9917 1.82145 -13.266 -21.7297 0.0371343 -7.38461 0.01199 0.567106 0.0128706 -2.55166 -200.746 -1.66367 -68.3074 -0.565408 4.86214 -0.538662 -23.6823 -882.737 -11.6942 -298.943 -3.94068 -11.5055 -3.88443 -102.759 959.751 -21.9521 324.088 -7.19842 0.49771 -7.72279 110.784 -239.119 -1231.76 -0.0772156 -0.105443 -0.401816 0.834156 -0.250636 0.12636 -1.28841 0.0129066 -0.406817 0.0242198 -0.212413 -4.61061 -0.0470317 -1.42891 0.0311882 -0.71619 17.696 0.523369 5.64827 0.516178 3.21191 30.0572 -3.20315 10.3442 -1.25038 6.3571 17.3927 -1.44826 6.45847 -0.739272 4.1958 -16.021 0.105346 -5.15509 0.0350757 0.186029 0.0392055 -1.59254 -149.38 -1.01639 -47.4806 -0.345407 0.612355 -0.317659 -14.2771 -586.428 -12.0712 -190.007 -4.07631 -12.1418 -4.10802 -59.715 813.34 -53.9805 277.213 -17.0185 -18.7271 -18.1723 96.3369 -176.801 -914.457 -0.0780118 -0.110134 -0.382916 0.804788 -0.231299 0.118514 -1.27707 0.0125451 -0.403671 0.0234891 -0.211418 -4.64669 -0.0457572 -1.44393 0.0301435 -0.729146 17.0352 0.508514 5.43484 0.501317 3.08864 29.1138 -3.11654 10.0207 -1.21757 6.15863 16.4767 -1.409 6.13453 -0.72031 3.99216 -15.7793 0.102395 -5.07969 0.0340931 0.18038 0.0381076 -1.57092 -148.766 -0.988842 -47.3402 -0.336043 0.591503 -0.30906 -14.2732 -566.438 -11.729 -183.493 -3.96081 -11.7931 -3.99171 -57.6424 788.851 -52.5228 268.88 -16.5596 -18.2407 -17.6814 93.4497 -173.58 -900.401 0.00154428 0.00400057 -0.0176854 -0.0434016 0.329656 -0.147853 0.0270098 0.000214847 0.00774637 -0.0183569 0.00292029 0.181833 0.0715608 0.0574536 -0.0229057 0.0341424 0.793397 0.480233 0.269358 0.83095 0.211251 -1.55984 -0.873523 -0.527172 0.471202 -0.441345 -23.1407 0.509403 -8.25234 -0.350915 -5.32346 0.340944 0.00180411 0.103304 0.000103513 -0.151385 -0.000565336 0.0277016 5.96398 1.53675 1.92043 0.511549 -0.489467 0.511773 0.595693 -26.454 -10.6496 -8.92955 -3.4883 -18.4212 -3.4435 -3.06339 -42.1722 -15.9673 -14.1998 -5.50561 8.30694 -5.42558 -4.82604 3.79043 25.5542 0.00185671 0.00481267 -0.0181488 -0.0414305 0.319065 -0.14325 0.0291991 0.000209643 0.00851181 -0.0178434 0.00342957 0.196626 0.0695919 0.0624739 -0.0222521 0.0371706 0.792574 0.467055 0.268956 0.808135 0.209652 -1.50286 -0.849258 -0.507971 0.458419 -0.426354 -22.4501 0.495445 -8.00726 -0.341077 -5.1661 0.355791 0.00176031 0.108547 0.000102629 -0.147151 -0.000547604 0.0296406 6.22486 1.49447 2.0093 0.497474 -0.475498 0.497692 0.626571 -26.1907 -10.3574 -8.83888 -3.39258 -17.9154 -3.34901 -3.03088 -40.7576 -15.5238 -13.7241 -5.35272 8.08167 -5.27493 -4.6648 3.88631 26.2024 0.00400164 0.0116831 -0.060794 -0.128114 1.08887 -0.512881 0.0707058 0.00858951 0.028559 0.0412485 0.0213763 0.532545 0.00251827 0.202068 0.198979 0.14945 2.72343 -0.312623 0.836137 -0.551883 0.499958 -4.60351 1.16364 -1.42791 0.162184 -0.973476 -76.4411 0.572414 -25.3125 1.31711 -15.7655 0.89531 0.0710563 0.339788 0.0229244 0.341679 0.0258116 0.140607 17.4826 0.0548585 6.35537 0.0193966 4.27916 0.0306624 2.46855 -90.7641 6.84152 -28.6799 2.29614 12.1002 2.19157 -8.50955 -124.454 20.4189 -39.5958 6.48452 2.34054 6.82153 -11.9609 9.9687 71.0685 0.00498212 0.0141952 -0.0620399 -0.122202 1.05424 -0.497123 0.0777711 0.00835506 0.0307799 0.0401358 0.0225995 0.578722 0.00245683 0.21679 0.193566 0.157528 2.71303 -0.303847 0.834671 -0.53644 0.499156 -4.43368 1.13219 -1.3742 0.158326 -0.937954 -74.1722 0.55688 -24.5606 1.28135 -15.2983 0.945127 0.0691168 0.355282 0.0222988 0.332462 0.0251071 0.145036 18.3074 0.0535175 6.61591 0.018919 4.16275 0.0298745 2.54585 -89.6939 6.64944 -28.3671 2.23169 11.7616 2.13002 -8.43456 -120.249 19.8673 -38.2454 6.3096 2.28708 6.63721 -11.5445 10.3096 73.2658 -0.00310533 -0.0083868 0.0396477 0.091375 -0.727101 0.332565 -0.0545246 -0.00809807 -0.0148213 0.00579453 -0.00912572 -0.381763 -0.0168799 -0.11065 0.0651855 -0.0650224 -1.77772 0.327202 -0.655748 0.116165 -0.375857 3.28364 -0.43752 1.15522 -0.977614 0.729441 51.0413 1.24584 16.6906 1.17861 10.4002 -0.689087 -0.0669775 -0.202069 -0.0231938 0.0472574 -0.0228866 -0.0487928 -12.5273 -0.362993 -3.81974 -0.121071 1.39468 -0.125708 -1.03451 59.2636 -7.1907 21.1599 -2.25967 -2.49711 -2.40826 7.97655 88.7743 -7.4794 30.7118 -2.80224 -17.2286 -2.65783 10.9779 -7.66537 -52.682 -0.00378408 -0.0101416 0.0406021 0.087188 -0.703819 0.322261 -0.0593384 -0.0078765 -0.0165205 0.0056183 -0.0101441 -0.413884 -0.0164204 -0.121819 0.0633411 -0.0717764 -1.77403 0.318073 -0.652796 0.112797 -0.374592 3.16304 -0.425894 1.11332 -0.951108 0.703247 49.5209 1.21135 16.1926 1.14577 10.0907 -0.722295 -0.065145 -0.213918 -0.022559 0.0458184 -0.0222607 -0.0532666 -13.0977 -0.353112 -4.01977 -0.117775 1.35521 -0.122285 -1.10783 58.6332 -6.99007 20.9114 -2.19658 -2.42462 -2.34109 7.86853 85.7844 -7.28106 29.6839 -2.72764 -16.7617 -2.58714 10.6145 -7.88549 -54.1422 -0.100536 -0.101017 -0.620315 0.458625 -0.211274 0.48998 -1.66651 0.00531412 -0.542473 -0.0290089 -0.324401 -4.37111 -0.0492117 -1.42218 -0.169326 -0.863562 27.419 -0.211181 9.26847 -0.392229 5.51887 16.5343 -1.22257 5.58628 -1.38428 3.44378 14.7589 -1.55911 3.8352 -1.2064 2.33837 -20.6775 0.0422313 -6.78731 0.0113192 -0.257856 0.0186228 -2.19515 -141.135 -1.06279 -46.3018 -0.339054 -3.68936 -0.328093 -14.9548 -909.757 3.91214 -306.214 1.23568 7.56142 1.5062 -104.029 447.493 -19.9551 150.642 -6.56102 -22.8725 -6.74061 51.1945 -227.94 -1069.03 -0.098941 -0.101286 -0.60008 0.443424 -0.200459 0.474727 -1.6303 0.00516535 -0.530766 -0.0282351 -0.317414 -4.3162 -0.0478644 -1.40485 -0.164735 -0.852901 26.594 -0.205538 8.9899 -0.381679 5.35285 16.0325 -1.18955 5.4169 -1.3468 3.33953 14.1768 -1.51641 3.67088 -1.17373 2.23858 -20.188 0.0410483 -6.62708 0.0110008 -0.250963 0.0181026 -2.14361 -138.653 -1.03369 -45.4952 -0.329774 -3.58931 -0.319115 -14.6992 -883.152 3.80822 -297.264 1.20292 7.35878 1.46596 -100.991 434.328 -19.4172 146.213 -6.38427 -22.2542 -6.5588 49.6904 -222.323 -1044.05 -0.160661 -0.14843 -1.1346 0.422154 1.51237 0.151272 -2.6548 0.0056727 -0.903506 0.0469187 -0.542484 -6.37067 0.0428004 -2.24648 0.193757 -1.38069 50.2192 -0.942023 17.0563 -0.899533 10.2713 15.2433 1.40822 4.80883 0.76159 3.02343 -106.277 -3.23959 -35.067 -1.34194 -20.7485 -32.9055 0.0442051 -11.1259 0.0103276 0.358915 0.0129724 -3.81547 -205.143 0.910056 -71.0277 0.302634 4.08243 0.295413 -25.4416 -1667.01 19.4503 -562.882 6.44496 17.855 6.64759 -192.489 412.769 27.3727 132.792 9.12497 15.7016 9.06573 41.1249 -362.547 -1658.69 -0.156121 -0.144045 -1.10364 0.410772 1.47022 0.147274 -2.58072 0.00551665 -0.8783 0.0456285 -0.527349 -6.18881 0.0416221 -2.18247 0.188426 -1.34138 48.8424 -0.916053 16.5887 -0.874726 9.98964 14.8279 1.36948 4.67785 0.740672 2.94104 -103.332 -3.15031 -34.0952 -1.30492 -20.1734 -31.9911 0.0429891 -10.8168 0.0100437 0.349047 0.0126157 -3.70949 -199.355 0.885002 -69.0254 0.294303 3.97011 0.28728 -24.7255 -1621.24 18.9141 -547.424 6.26728 17.3625 6.46433 -187.203 401.478 26.6197 129.161 8.87396 15.2701 8.81634 40.001 -352.495 -1612.56 -0.136767 -0.138804 -0.8554 0.54067 0.449444 0.244331 -2.26623 0.0163464 -0.703872 0.0159584 -0.393654 -6.00004 0.0432974 -1.85575 0.0808635 -0.987079 37.8169 -0.17218 12.5046 -0.309588 7.47 19.4919 -0.871576 6.30578 -0.564298 4.13273 -31.6918 -2.38745 -11.3765 -1.6019 -6.72408 -28.1151 0.132793 -8.9492 0.040811 0.107219 0.0490534 -2.7031 -193.664 0.921186 -61.4644 0.305257 1.6625 0.29259 -18.4269 -1254.83 2.76022 -416.195 1.04219 5.30828 1.07527 -137.437 527.537 -13.2409 172.538 -4.82845 -7.6922 -4.0304 55.393 -309.91 -1457.17 -0.134395 -0.138608 -0.828093 0.522724 0.442999 0.235515 -2.21533 0.0158932 -0.68833 0.0154885 -0.385129 -5.91264 0.0420944 -1.8306 0.0785471 -0.975497 36.6923 -0.167644 12.1325 -0.301365 7.24759 18.8999 -0.848345 6.11365 -0.549533 4.00773 -31.0273 -2.32197 -11.1328 -1.55844 -6.58088 -27.4358 0.129111 -8.73447 0.0396789 0.104015 0.0476934 -2.63926 -190.002 0.895588 -60.3287 0.296774 1.6148 0.284456 -18.1053 -1218.43 2.68878 -404.118 1.015 5.16879 1.04714 -133.446 512.01 -12.8902 167.452 -4.70019 -7.49439 -3.92399 53.7556 -302.16 -1422.34 -0.00166405 -0.000629166 -0.0119984 0.00893639 -0.0118525 0.0122312 -0.0274602 6.57722e-05 -0.00122706 0.0770593 0.00598902 -0.026734 -0.137345 0.0138551 0.143209 0.0416947 0.531333 -0.00311588 0.175524 -0.38186 0.0902147 0.322832 -1.30789 0.313753 -0.553466 0.418374 0.833732 -0.625501 0.19608 0.211383 0.0941666 -0.340208 0.000515916 -0.0479433 0.00173094 0.636492 0.00405788 0.0291613 -0.857965 -2.94897 0.2028 -0.98579 3.07451 -0.986859 0.39879 -17.6404 0.0541749 -5.84719 0.173712 8.4286 0.0839548 -1.92495 8.74324 -23.5681 6.63808 -8.70017 -9.94952 -8.14553 4.70328 -3.74751 -14.4655 -0.00160818 -0.000585774 -0.0116947 0.0087121 -0.0115686 0.0119092 -0.0266208 6.39803e-05 -0.0011656 0.0749365 0.00584068 -0.025438 -0.133561 0.01366 0.139264 0.0406581 0.517289 -0.00302854 0.170887 -0.371338 0.0878486 0.314333 -1.27185 0.305241 -0.538212 0.406928 0.812261 -0.608266 0.191179 0.205564 0.0918743 -0.33015 0.000501869 -0.0463939 0.00168331 0.618958 0.00394614 0.0284342 -0.822315 -2.86772 0.201219 -0.95863 2.98982 -0.95967 0.38914 -17.1676 0.0526493 -5.69049 0.168915 8.19634 0.081631 -1.87338 8.50949 -22.9187 6.45759 -8.46044 -9.67531 -7.92108 4.5745 -3.63861 -14.0288 -0.00525821 -0.00199274 -0.0379008 0.0282253 -0.0374006 0.0385982 -0.0867623 -0.0271089 -0.0359883 -0.0923437 0.000733085 -0.0846167 -0.00239156 -0.0391888 -0.283536 0.0513574 1.67845 -0.032499 0.535117 0.212107 0.385668 1.0197 1.86561 0.52564 1.24521 0.461329 2.63099 -1.14602 1.0909 -1.66666 0.980769 -1.07487 -0.224105 -0.416824 -0.0736075 -0.764034 -0.0816128 -0.178407 -2.71495 -0.0514663 -1.1409 -0.0161557 -6.08882 -0.0395308 -0.537744 -55.7258 0.672498 -18.0429 0.108608 -4.76238 0.180084 -5.6652 27.6167 33.8078 12.5663 11.9486 22.6087 11.6438 6.35093 -11.8399 -45.7109 -0.00507956 -0.00185006 -0.0369471 0.0275215 -0.0365138 0.0375852 -0.0840928 -0.026362 -0.0349037 -0.0897988 0.000769012 -0.0804009 -0.00232542 -0.0374807 -0.275722 0.0503202 1.63421 -0.0315986 0.521042 0.206271 0.375445 0.992935 1.81423 0.511603 1.21092 0.448889 2.56356 -1.11444 1.06253 -1.62073 0.954765 -1.04295 -0.21793 -0.404571 -0.0715794 -0.742978 -0.0793641 -0.173234 -2.59969 -0.0500431 -1.09598 -0.0157088 -5.92103 -0.0384399 -0.518428 -54.2349 0.653859 -17.5606 0.105579 -4.63134 0.175086 -5.51406 26.8799 32.8768 12.2282 11.6196 21.9861 11.3231 6.17865 -11.4946 -44.3228 -0.219043 -0.043621 -1.6081 -1.88361 0.876411 2.08711 -3.58707 -0.0857456 -1.2359 -0.115792 -0.724377 -1.64963 -0.071839 -0.548403 -0.209501 -0.328438 71.4098 -1.85531 22.7181 -1.42433 13.5708 -67.8461 0.884034 -23.2832 -0.223701 -13.677 -60.9936 -3.71389 -20.9991 -2.78048 -12.1479 -44.3264 -0.712147 -15.1131 -0.24747 -0.995432 -0.254711 -5.26443 -50.7289 -1.54445 -16.8797 -0.510201 -4.51561 -0.546613 -5.60659 -2373 39.0653 -767.281 12.5674 28.5934 11.9854 -240.171 -1835.66 7.29068 -624.464 4.44875 -12.7122 4.46842 -216.467 -487.643 -1751.04 -0.205104 -0.0218828 -1.58496 -1.81445 0.818656 2.04141 -3.42292 -0.0833673 -1.18006 -0.112431 -0.691289 -1.16324 -0.0698023 -0.386267 -0.203228 -0.231019 69.9108 -1.80302 22.2485 -1.38336 13.291 -65.6652 0.864101 -22.5375 -0.213113 -13.2371 -58.1322 -3.60985 -20.0258 -2.70008 -11.5752 -42.5655 -0.692396 -14.5166 -0.240609 -0.96659 -0.247646 -5.05923 -39.8639 -1.50067 -13.2578 -0.495733 -4.38044 -0.531141 -4.39917 -2317.99 37.963 -749.601 12.2125 27.7674 11.6467 -234.71 -1779.46 7.16964 -605.379 4.35318 -12.2821 4.37155 -209.873 -469.748 -1672.69 0.220407 0.0978107 1.49051 0.408827 -1.06939 -0.974452 3.62895 0.0549103 1.18294 0.0113135 0.743662 4.10722 0.0982595 1.33197 -0.0636917 0.884837 -66.0666 0.58147 -22.2378 0.483256 -13.1308 14.6942 -1.25056 4.84759 -0.934369 2.81589 74.9055 0.563556 24.3997 0.129778 14.2311 44.9255 0.457397 14.7598 0.152555 0.132721 0.152883 4.77871 131.281 2.11535 42.9683 0.693621 -1.31853 0.718463 13.8054 2194.11 -11.0284 736.411 -3.81934 -7.99197 -4.18589 248.79 397.287 -20.7013 131.63 -8.46215 -14.9922 -6.99337 43.4197 494.684 1947.09 0.211047 0.0865752 1.45824 0.390383 -1.02595 -0.952513 3.50181 0.0533908 1.14128 0.0109305 0.717712 3.81069 0.0955285 1.23412 -0.0621454 0.823707 -64.4412 0.564961 -21.6901 0.469223 -12.8081 14.1598 -1.21794 4.67072 -0.910467 2.71209 72.3507 0.547315 23.5633 0.124623 13.74 43.4634 0.444741 14.2783 0.148334 0.128475 0.148651 4.62203 123.727 2.05656 40.4717 0.67434 -1.28668 0.698497 12.9872 2137.97 -10.7137 717.561 -3.71053 -7.75588 -4.06704 242.416 384.002 -20.1642 127.222 -8.24024 -14.6124 -6.81161 41.9615 479.2 1880.92 0.16318 0.088692 0.999461 0.0806046 0.120556 -0.903124 2.69329 0.0209079 0.915794 0.0601758 0.556336 3.78411 0.0787686 1.36225 0.124509 0.828814 -44.2608 -0.347197 -14.9901 0.0491894 -8.88003 2.89275 1.68015 0.832401 1.56546 0.25232 -8.5381 -0.648893 -2.29723 -0.00236629 -1.51378 33.3695 0.175483 11.2762 0.057484 0.526457 0.0624899 3.85593 121.61 1.69651 42.7071 0.580921 2.71923 0.576898 15.6629 1469.48 8.91423 495.243 2.74672 0.720124 2.54804 168.687 78.1717 30.6975 23.6992 9.246 28.6274 10.3261 6.39084 367.588 1498.35 0.157818 0.0839972 0.974245 0.0764911 0.12092 -0.879536 2.61193 0.0203301 0.888174 0.0584991 0.539569 3.63152 0.0765922 1.3086 0.121024 0.796292 -43.0928 -0.33776 -14.5943 0.0476447 -8.64568 2.77889 1.63337 0.79805 1.52184 0.238456 -8.43234 -0.631204 -2.27722 -0.00271754 -1.49817 32.391 0.170634 10.9458 0.0558955 0.511797 0.060763 3.7431 117.222 1.64963 41.1844 0.564871 2.64313 0.560959 15.1159 1430.13 8.6715 481.978 2.67199 0.704478 2.47877 164.167 75.4012 29.843 22.8402 8.98831 27.83 10.0388 6.14571 356.972 1453.77 -0.151152 -0.0817187 -0.924188 -0.0601819 -0.249357 0.914928 -2.49489 -0.0191852 -0.783644 -0.0874216 -0.456368 -3.48731 -0.0553107 -1.05137 -0.256304 -0.500382 40.9266 0.295468 13.6367 0.0237754 7.99294 -2.1573 -0.457697 -1.02846 -0.614801 -0.576032 17.5828 0.125631 6.2089 -0.120059 4.12772 -30.9119 -0.161047 -9.91116 -0.0495473 -0.749458 -0.0506194 -3.04045 -112.08 -1.19243 -34.9792 -0.408049 -5.54542 -0.421816 -10.0615 -1358.77 -7.67675 -452.971 -2.24421 -2.1985 -2.16949 -151.062 -58.2746 -8.5364 -25.0258 -3.29525 -11.3726 -3.12197 -12.0281 -340.519 -1386.8 -0.146215 -0.0774594 -0.900796 -0.0568358 -0.245773 0.890875 -2.41977 -0.018655 -0.759923 -0.0849963 -0.442511 -3.34812 -0.0537813 -1.00803 -0.249194 -0.477956 39.8448 0.287442 13.2763 0.0232894 7.78192 -2.0674 -0.444654 -0.989945 -0.59743 -0.553996 17.2139 0.122338 6.07643 -0.11638 4.03727 -30.0075 -0.156598 -9.62049 -0.0481779 -0.728671 -0.0492201 -2.95081 -108.066 -1.15946 -33.7069 -0.396767 -5.39158 -0.410154 -9.68137 -1322.35 -7.46779 -440.829 -2.18323 -2.14167 -2.11055 -147.014 -56.119 -8.29341 -24.1525 -3.20183 -11.0515 -3.03339 -11.6351 -330.701 -1345.65 -0.000559067 -0.000973303 -0.00093036 0.00951961 -0.000215494 -0.00937894 -0.00943889 -0.000256128 -0.00453109 -0.0327167 -0.00185424 -0.0431394 0.110253 -0.0218313 -0.0560403 -0.0148565 0.0397491 0.561558 0.00827617 0.963914 -0.0319141 0.342738 0.755975 0.0247037 1.0908 -0.0183505 0.0115455 1.60429 0.179529 1.01603 0.148561 -0.117822 -0.00212625 -0.0507318 -0.00175501 -0.270463 -0.00268902 -0.0250081 -1.4038 2.36718 -0.627975 0.789943 -1.20379 0.790645 -0.317882 -1.30364 -12.428 -0.324642 -4.15758 -21.3323 -4.02236 -0.0306858 9.27184 13.6903 1.47687 4.92423 19.7345 4.69207 -0.583949 -1.30271 -7.38902 -0.000591174 -0.00106993 -0.000777501 0.00915356 -7.53565e-06 -0.00919148 -0.00957145 -0.000249167 -0.00453727 -0.0318163 -0.00188209 -0.0446013 0.107215 -0.0221136 -0.0544994 -0.0149784 0.0358386 0.54608 0.00710863 0.937347 -0.0315999 0.331422 0.735121 0.0233971 1.06072 -0.018224 0.00412859 1.56008 0.17221 0.988012 0.143038 -0.11782 -0.00206846 -0.0504167 -0.00170692 -0.26302 -0.00261523 -0.0246807 -1.42203 2.30196 -0.629649 0.768177 -1.17069 0.76886 -0.315453 -1.20542 -12.0854 -0.294907 -4.04299 -20.7444 -3.91149 -0.0228948 8.98258 13.3126 1.42488 4.7884 19.1903 4.56265 -0.571647 -1.29363 -7.36644 -0.00657065 -0.018324 0.0286356 0.0533242 -0.353191 0.153399 -0.112432 -0.0123806 -0.0419269 -0.0525159 -0.029676 -0.812773 -0.00112454 -0.28982 -0.238652 -0.199354 -1.29489 0.389103 -0.378511 0.667335 -0.228559 1.90686 -1.4372 0.598964 -0.367113 0.425082 24.7522 0.0734304 8.13352 -0.160326 4.9151 -1.40949 -0.102426 -0.506776 -0.0329726 -0.435233 -0.0367925 -0.193353 -26.4547 -0.025319 -9.22491 -0.00894088 -5.13435 -0.023905 -3.34475 43.2869 -8.57382 13.2589 -2.89054 -14.7137 -2.74577 3.63809 51.4674 -25.7019 16.5086 -8.35815 -6.38494 -8.63064 5.07684 -15.6174 -109.103 -0.00730544 -0.0201987 0.0302991 0.0498545 -0.339566 0.147805 -0.116902 -0.0120414 -0.0432972 -0.0510889 -0.0303799 -0.841471 -0.00110022 -0.298871 -0.232136 -0.204101 -1.31348 0.378246 -0.386194 0.648749 -0.233154 1.81821 -1.39812 0.570394 -0.357511 0.406065 23.9334 0.0712082 7.8637 -0.156349 4.7521 -1.4332 -0.0996191 -0.513683 -0.0320692 -0.423407 -0.0357844 -0.194997 -26.8228 -0.0247645 -9.33654 -0.0087422 -4.99414 -0.0232942 -3.3746 43.2953 -8.33459 13.2944 -2.80991 -14.3039 -2.66914 3.67174 49.3976 -25.0031 15.836 -8.13101 -6.21829 -8.3959 4.86398 -15.7039 -109.586 -0.0171516 -0.0299161 -0.0252342 0.286417 -0.0290671 -0.281174 -0.28974 -0.0147422 -0.0950382 0.00406143 -0.0527103 -1.327 -0.0246499 -0.434729 0.0757859 -0.237 1.07186 0.387652 0.291775 0.141112 0.117705 10.3106 0.334891 3.5073 -0.267002 2.14417 1.92938 4.72996 0.547337 1.87793 0.355991 -3.61737 -0.122122 -1.19349 -0.0421346 0.03035 -0.0426823 -0.389176 -43.1925 -0.531176 -14.2358 -0.177715 1.61049 -0.184107 -4.63488 -35.0817 -8.60703 -10.2484 -2.73259 -3.16464 -2.88453 -2.47077 278.914 7.36175 94.3217 2.3438 -3.50236 2.38017 32.3287 -39.9995 -227.08 -0.0181759 -0.0329813 -0.0205304 0.275256 -0.0219011 -0.275662 -0.294127 -0.0143391 -0.0965477 0.00391705 -0.053745 -1.37395 -0.0239817 -0.450597 0.073603 -0.247207 0.953622 0.376749 0.254135 0.136896 0.0966581 9.96752 0.324827 3.39095 -0.260484 2.07315 1.65256 4.59932 0.457497 1.82547 0.301103 -3.61993 -0.118783 -1.19472 -0.0409821 0.0292453 -0.0415155 -0.389849 -43.7955 -0.516775 -14.4415 -0.172897 1.56408 -0.179112 -4.7066 -32.1522 -8.36497 -9.31096 -2.65567 -3.07021 -2.80345 -2.18386 270.164 7.14382 91.367 2.27412 -3.421 2.30963 31.3187 -39.7422 -226.526 -0.305017 0.0992581 -1.51012 -1.34612 -0.349959 1.54473 -5.01803 -0.0808329 -1.71709 -0.128864 -1.06942 4.41809 -0.0385583 1.47096 0.0226011 0.980638 67.0012 -2.79277 22.1546 -2.7585 12.8059 -48.4891 -5.92372 -16.4774 -3.43517 -10.374 25.0116 0.281231 8.0509 -0.282928 5.60987 -62.1054 -0.673001 -21.0763 -0.23073 -1.11908 -0.242739 -7.28015 143.963 -0.821484 47.9559 -0.255445 0.541099 -0.263266 15.9434 -2225.87 59.9353 -738.267 18.725 58.3007 18.7774 -243.561 -1311.96 -113.127 -443.367 -42.5724 -68.2098 -38.8066 -151.494 -683.762 -2001 -0.291107 0.110831 -1.48326 -1.29701 -0.363734 1.5104 -4.83427 -0.0785948 -1.6546 -0.125194 -1.0308 4.60358 -0.0374559 1.53287 0.0223277 1.01519 65.4816 -2.71501 21.6531 -2.6813 12.5185 -46.9361 -5.75744 -15.9509 -3.33745 -10.0443 25.1453 0.274681 8.10412 -0.272487 5.62115 -60.0183 -0.654368 -20.3702 -0.224343 -1.08727 -0.236018 -7.03766 146.593 -0.797991 48.8341 -0.248121 0.533691 -0.255726 16.2377 -2171.76 58.2659 -720.337 18.2031 56.6679 18.2542 -237.656 -1271.9 -109.955 -429.842 -41.3807 -66.275 -37.7192 -146.882 -661.817 -1924.89 0.233344 -0.0691434 1.11993 0.929451 0.826396 -1.38628 3.84137 0.0347106 1.35582 0.101022 0.898797 -3.0716 -0.0180609 -0.866879 0.050354 -0.375906 -49.6755 2.32444 -16.4804 2.02473 -9.49613 33.4836 4.9525 11.846 2.64449 7.75456 -58.3518 -0.0428188 -18.7969 -0.59408 -11.5937 47.5528 0.290687 16.4794 0.101912 0.87633 0.115519 5.91155 -100.026 -0.392228 -29.9748 -0.122457 1.04241 -0.128809 -7.75397 1650.13 -50.0544 548.519 -15.7456 -42.7729 -15.7929 181.789 905.994 93.6786 314.616 34.9722 52.0187 31.8803 112.923 523.599 1554.14 0.223294 -0.0766497 1.09878 0.895932 0.819031 -1.35349 3.7056 0.033747 1.30848 0.0981604 0.868017 -3.18905 -0.0175896 -0.910375 0.048737 -0.406048 -48.5216 2.25986 -16.098 1.96816 -9.27759 32.4183 4.81403 11.4719 2.5696 7.51202 -57.2854 -0.0424268 -18.4599 -0.579454 -11.3833 45.9953 0.282618 15.9429 0.0990837 0.851537 0.112314 5.72111 -101.608 -0.381988 -30.5957 -0.119271 1.00876 -0.125449 -8.02289 1609.42 -48.6635 534.993 -15.3078 -41.5769 -15.3539 177.31 878.455 91.0611 305.087 33.9964 50.5489 30.9899 109.523 507.13 1497.53 -0.273023 0.0820717 -1.32394 -1.1348 -0.616362 1.46226 -4.4937 -0.0500911 -1.49327 -0.0760527 -0.926319 3.65007 0.0378642 1.35235 0.0538882 0.901679 58.7295 -2.71967 19.3336 -2.18822 11.1164 -40.8811 -4.78836 -13.7756 -2.11694 -8.81746 43.6534 0.814502 14.7567 0.839923 9.48096 -55.6245 -0.418439 -18.51 -0.14099 -0.677032 -0.151084 -6.14513 118.906 0.818268 42.5525 0.261164 1.20312 0.270944 16.1429 -1950.95 58.5484 -645.181 18.5992 46.0199 18.4639 -211.569 -1106.15 -91.6607 -371.711 -34.7962 -43.4415 -32.1839 -125.63 -612.456 -1813.78 -0.261056 0.091362 -1.29937 -1.09383 -0.618285 1.42861 -4.33316 -0.0487021 -1.43987 -0.0738609 -0.893412 3.79753 0.0368534 1.39779 0.0526856 0.926544 57.3749 -2.64408 18.8889 -2.12696 10.863 -39.5795 -4.65395 -13.3375 -2.05613 -8.53906 43.115 0.793029 14.5722 0.818919 9.35364 -53.7884 -0.406837 -17.8987 -0.137081 -0.657582 -0.146895 -5.94198 120.955 0.796419 43.1558 0.2542 1.17603 0.263711 16.2905 -1903.03 56.9207 -629.351 18.082 44.7305 17.9504 -206.391 -1072.51 -89.0905 -360.413 -33.8224 -42.1997 -31.2825 -121.815 -593.074 -1746.87 0.00211266 0.00188175 0.0155684 -0.0318276 0.00979171 -0.00552438 0.035071 0.000132105 0.00737231 0.0308315 0.0100166 0.08185 -0.124522 0.017979 -0.010434 0.0417739 -0.687929 -0.198438 -0.242027 -0.663754 -0.139094 -1.14834 -1.3852 -0.339924 -0.387286 -0.0997644 -0.685346 -0.682428 -0.178543 -0.222405 -0.0903764 0.43536 0.00112713 0.10949 0.00171846 0.255162 0.00258843 0.0128392 2.64731 -2.6735 0.682759 -0.890694 -0.223017 -0.875119 0.0938811 22.8229 4.41038 7.89185 1.46359 14.7165 1.4541 2.82275 -31.0872 -25.1519 -9.59763 -8.37083 -7.13818 -8.52991 -2.72527 4.80039 21.8285 0.00209135 0.00192579 0.0150407 -0.0308701 0.00936503 -0.00531709 0.0344097 0.00012854 0.00727096 0.0299828 0.00980196 0.0816537 -0.121091 0.0181701 -0.0101442 0.0410356 -0.66679 -0.192965 -0.234629 -0.645459 -0.134823 -1.11524 -1.34701 -0.330072 -0.376596 -0.0967214 -0.660951 -0.663619 -0.171781 -0.21626 -0.0867752 0.425885 0.00109669 0.107314 0.00167132 0.248139 0.00251734 0.0127663 2.61858 -2.59983 0.678687 -0.866153 -0.216823 -0.851007 0.0962106 22.1457 4.28875 7.65828 1.42323 14.3108 1.414 2.73959 -30.2045 -24.4586 -9.32443 -8.14008 -6.94115 -8.29479 -2.64724 4.68896 21.3677 -0.0381349 -0.0281579 -0.331093 -0.253577 0.363424 0.348306 -0.624758 0.0830216 -0.204805 -0.113631 -0.124323 -1.17197 0.00577489 -0.386852 -0.468631 -0.24931 14.6933 1.37962 5.05059 -0.202637 3.13891 -9.12862 -8.19216 -2.71354 -6.72381 -1.58721 -25.4411 -4.35235 -7.91907 -6.7192 -4.63962 -7.72139 0.685436 -2.54623 0.220028 -0.945723 0.236234 -0.83101 -37.3459 0.122405 -12.3683 0.0382241 -10.0758 0.0967954 -4.06972 -488.165 -30.9396 -166.164 -10.5154 3.88255 -10.3675 -57.6889 -246.941 -149.047 -76.4389 -48.7884 -122.542 -47.7651 -21.6799 -84.9502 -365.508 -0.0357695 -0.023966 -0.325492 -0.243719 0.34782 0.340673 -0.59668 0.0807369 -0.195537 -0.110472 -0.118713 -1.06634 0.00562536 -0.351737 -0.455636 -0.227742 14.3664 1.34181 4.93744 -0.196767 3.06807 -8.82528 -7.96573 -2.62146 -6.53783 -1.53299 -24.5437 -4.23215 -7.63523 -6.53345 -4.4722 -7.41888 0.666574 -2.44612 0.213974 -0.919432 0.229734 -0.798107 -34.7422 0.119238 -11.5024 0.0372394 -9.79645 0.0941972 -3.78244 -476.44 -30.0915 -162.162 -10.2271 3.76922 -10.0833 -56.2918 -239.202 -144.927 -74.0202 -47.4397 -119.152 -46.4447 -20.9778 -81.8679 -350.429 0.0299439 0.0271108 0.226014 -0.461352 0.128519 -0.0610877 0.497063 0.0170215 0.14136 -0.019418 0.0667503 1.17886 0.028449 0.312495 -0.149233 0.129985 -9.98752 -0.213621 -3.29252 0.00557072 -1.94967 -16.6459 -0.819932 -5.33915 -0.585007 -2.93947 -8.99277 -1.94003 -3.57432 -1.35603 -2.43742 6.17029 0.141162 1.85647 0.049237 -0.155046 0.0459637 0.48558 38.1244 0.612501 10.982 0.201837 -3.18961 0.210695 2.51027 331.353 5.00448 109.681 1.57534 0.283972 1.726 36.0674 -450.632 -16.9312 -146.557 -6.09313 -12.6921 -5.93428 -46.4734 68.0348 310.651 0.0296374 0.0277111 0.218399 -0.447509 0.122773 -0.0586305 0.487653 0.0165536 0.138895 -0.0188718 0.0657727 1.17531 0.027669 0.313532 -0.145088 0.132201 -9.68163 -0.207659 -3.19156 0.00553066 -1.88979 -16.1668 -0.797052 -5.18522 -0.568599 -2.85435 -8.66754 -1.88647 -3.44995 -1.31842 -2.35465 6.0357 0.137282 1.81714 0.0478834 -0.150681 0.0447005 0.476149 37.6951 0.595707 10.8866 0.196304 -3.10103 0.204918 2.51019 321.544 4.86489 106.432 1.53137 0.273639 1.67789 34.998 -437.848 -16.4595 -142.396 -5.92349 -12.3372 -5.76907 -45.1517 66.453 304.068 0.0817128 0.123257 0.380188 -1.05491 -0.277411 0.362153 1.36722 -0.0230945 0.465014 -0.0264969 0.27531 5.40588 0.0393753 1.80809 0.0329488 1.02392 -16.7066 -0.570751 -5.61123 -0.380336 -3.22062 -38.0055 3.57079 -12.9491 1.93115 -8.46591 19.7985 -0.600466 5.69116 -1.42233 2.86417 17.0165 -0.189451 5.75086 -0.0623392 -0.203942 -0.0677794 1.97193 175.318 0.853153 58.5773 0.271916 0.77481 0.252031 19.6341 553.231 13.0914 185.416 4.56888 9.09396 4.33434 62.4053 -1028.37 59.6018 -348.147 18.2429 30.0002 19.1857 -119.438 187.871 1007.17 0.0834558 0.130239 0.359017 -1.01712 -0.286753 0.358139 1.36256 -0.0224502 0.463217 -0.0256802 0.274361 5.47977 0.0383196 1.83258 0.0322944 1.04036 -16.0096 -0.554432 -5.37765 -0.368984 -3.08439 -36.8009 3.47464 -12.5398 1.88018 -8.20081 19.8498 -0.583054 5.73385 -1.38123 2.90554 16.8204 -0.184165 5.68344 -0.0605996 -0.197607 -0.0658878 1.94801 175.272 0.830272 58.5587 0.264633 0.758903 0.245295 19.6252 532.751 12.7176 178.559 4.43864 8.82409 4.21064 60.1021 -997.191 58.0001 -337.605 17.7539 29.214 18.6704 -115.829 184.949 994.634 -0.0824062 -0.124174 -0.386718 1.05998 0.32955 -0.386396 -1.37863 0.0213699 -0.494789 0.0678258 -0.333063 -5.44493 -0.0388689 -1.93373 0.186418 -1.28739 16.9959 0.652869 5.85427 0.43923 3.48095 38.1889 -3.08328 12.6807 -1.64975 8.16778 -23.4618 1.24125 -7.1025 2.14065 -3.80173 -17.1577 0.175188 -6.01257 0.0592623 0.545346 0.0595015 -2.1992 -176.572 -0.842334 -61.4134 -0.285551 3.93475 -0.272908 -22.1725 -562.839 -14.9167 -191.864 -5.02641 -10.4091 -5.05112 -66.7886 1033.34 -50.778 343.854 -15.4727 -24.897 -16.3423 114.106 -189.426 -1015.07 -0.0841185 -0.131101 -0.365398 1.02208 0.337406 -0.381696 -1.37356 0.0207731 -0.49214 0.0658708 -0.330503 -5.5171 -0.037827 -1.95454 0.181029 -1.29645 16.2917 0.63429 5.61422 0.426258 3.33768 36.9797 -3.00056 12.2788 -1.60653 7.91098 -23.4105 1.20619 -7.10573 2.07976 -3.81693 -16.957 0.170295 -5.93768 0.0576075 0.529607 0.057838 -2.16893 -176.477 -0.819749 -61.3121 -0.277891 3.82092 -0.265597 -22.0922 -542.11 -14.4926 -184.835 -4.88357 -10.103 -4.90769 -64.3663 1002.03 -49.4193 333.433 -15.0601 -24.2514 -15.9053 110.645 -186.455 -1002.28 0.0812833 0.122672 0.376406 -1.05168 -0.247384 0.347716 1.36019 -0.0207881 0.442271 -0.0206192 0.26571 5.38122 0.0384909 1.71437 0.0236257 0.986404 -16.5387 -0.649281 -5.20564 -0.638499 -2.92731 -37.8888 3.99517 -13.0241 2.09839 -8.37015 17.6894 -0.319239 5.10608 -0.611189 2.62524 16.9296 -0.170399 5.55331 -0.0570361 -0.155447 -0.0607959 1.7902 174.528 0.83413 56.4782 0.282725 0.574336 0.259237 17.6901 547.653 14.8245 175.818 5.07885 14.8001 5.10415 54.1643 -1025.2 67.2776 -349.146 20.8312 33.0341 22.3493 -121.12 186.916 1002.27 0.0830541 0.129712 0.355296 -1.01395 -0.257621 0.344124 1.35586 -0.0202073 0.441144 -0.0199641 0.265052 5.45669 0.0374596 1.74173 0.0232291 1.00407 -15.8454 -0.630796 -4.98291 -0.620031 -2.79896 -36.6868 3.88735 -12.6124 2.04282 -8.10755 17.8013 -0.309571 5.16569 -0.592423 2.67368 16.737 -0.165638 5.4917 -0.0554425 -0.150445 -0.0590966 1.7714 174.523 0.811776 56.5239 0.275144 0.563975 0.252304 17.737 527.306 14.4029 169.22 4.93455 14.3729 4.95923 52.0858 -994.105 65.4646 -338.573 20.271 32.1645 21.7469 -117.464 184.029 989.935 0.00959517 0.0158747 0.0194064 -0.178851 0.029572 0.161803 0.161962 -0.000381278 0.0523956 -0.0115975 0.0300284 0.704515 0.107442 0.22697 0.0415129 0.130345 -0.834658 0.55338 -0.274991 0.899824 -0.142294 -6.44094 0.776092 -2.15055 1.10576 -1.35398 -2.01713 1.69659 -0.503997 1.93875 -0.265537 2.02156 -0.0029843 0.660948 -0.00191769 -0.0940429 -0.00308808 0.211886 22.935 2.30791 7.4769 0.767702 0.900203 0.757059 2.3819 27.4374 -12.2234 9.07767 -4.09297 -19.8794 -4.10952 2.97328 -174.258 13.187 -58.1998 4.34868 19.1374 4.2773 -19.4625 22.3509 124.334 0.0101377 0.0175339 0.0167109 -0.172161 0.0253261 0.15855 0.164168 -0.000369149 0.0531772 -0.0112604 0.0305417 0.73012 0.104488 0.235727 0.0404204 0.135775 -0.763845 0.538254 -0.251458 0.87521 -0.128777 -6.23167 0.755162 -2.08067 1.07575 -1.31024 -1.84099 1.65002 -0.449812 1.88573 -0.233921 2.02097 -0.00288865 0.661125 -0.00186039 -0.0913072 -0.0029981 0.212191 23.2696 2.24445 7.59318 0.746593 0.876501 0.736244 2.42378 25.6233 -11.8893 8.47446 -3.98109 -19.3356 -3.99717 2.7734 -168.883 12.8318 -56.4044 4.23163 18.6183 4.16213 -18.862 22.1904 123.982 -0.00491824 -0.00816018 -0.0100267 0.0914275 -0.0127026 -0.0833202 -0.0830144 0.0167305 -0.0295711 0.0783297 -0.018653 -0.36209 0.000656795 -0.124126 0.362876 -0.0793496 0.431366 -0.385096 0.159456 -0.748727 0.0959991 3.29256 -1.11691 1.14761 -1.09233 0.715129 0.861442 2.96829 0.12496 0.0707393 0.0407872 -1.03615 0.13817 -0.361207 0.0445213 0.646368 0.0481167 -0.130651 -11.787 0.0135789 -4.00306 0.00297986 7.78676 0.0225882 -1.38279 -14.1815 8.51028 -5.0756 2.91324 16.5517 2.78287 -1.92842 89.0793 -19.7413 30.6225 -6.18256 -19.2974 -6.2625 10.7987 -11.4558 -63.7936 -0.00519553 -0.0090079 -0.00864502 0.0880069 -0.0105973 -0.0816409 -0.0841385 0.0162688 -0.0298947 0.0761628 -0.0188248 -0.375143 0.000635698 -0.128384 0.352852 -0.0817788 0.395019 -0.374548 0.1469 -0.728189 0.0884447 3.18557 -1.08637 1.11055 -1.06247 0.692134 0.77603 2.88642 0.100901 0.068592 0.0272322 -1.03579 0.134356 -0.360662 0.0432924 0.628486 0.0467885 -0.130194 -11.9567 0.0131403 -4.05764 0.00287629 7.57166 0.0219443 -1.39968 -13.2495 8.27718 -4.75512 2.83343 16.0977 2.70664 -1.81495 86.3313 -19.2016 29.6806 -6.01364 -18.7699 -6.09134 10.4683 -11.3731 -63.6086 0.00453626 0.0127384 -0.020957 -0.0143107 0.140117 -0.0562934 0.077524 0.011884 0.0235809 -0.0072795 0.0116814 0.564241 0.0235294 0.178649 -0.0822831 0.0945912 0.94583 -0.421384 0.346661 -0.154984 0.218686 -0.504484 0.696827 -0.185084 1.05871 -0.133825 -9.80097 0.072997 -3.27303 0.013713 -2.00013 0.971489 0.0982852 0.30527 0.0340561 -0.0592861 0.03385 0.0892432 18.3572 0.506014 5.91724 0.167819 -1.75961 0.174561 1.83695 -31.5984 9.29816 -11.2312 2.96401 3.39031 3.10243 -4.20287 -13.5502 12.5158 -4.82599 4.4099 19.0482 4.24326 -1.81377 10.7621 75.4461 0.00502043 0.0139701 -0.0220108 -0.0125858 0.133666 -0.0538331 0.0804219 0.0115578 0.024611 -0.00706573 0.0123715 0.582678 0.0228856 0.185058 -0.0799776 0.0987957 0.95587 -0.409684 0.349156 -0.150581 0.219906 -0.466565 0.67797 -0.171958 1.02988 -0.125278 -9.43993 0.0711183 -3.15244 0.013628 -1.92668 0.98632 0.0955875 0.31074 0.0331212 -0.0575435 0.0329211 0.0914214 18.5811 0.492168 5.9975 0.163227 -1.7103 0.169784 1.86749 -31.5266 9.03998 -11.1884 2.88168 3.29396 3.0163 -4.17613 -12.7432 12.1771 -4.54813 4.29049 18.5296 4.12838 -1.71526 10.8094 75.6881 -0.100224 -0.0943235 -0.630439 0.390587 -0.262117 0.570752 -1.65994 0.0322489 -0.551761 -0.024778 -0.305946 -4.07409 -0.0324595 -1.3443 -0.180072 -0.701229 27.8773 0.594588 9.36538 -0.0214552 5.51481 14.0847 -2.04021 4.85061 -1.65708 2.92112 18.3577 -0.435164 5.96906 -0.514441 3.67108 -20.5902 0.264818 -6.85305 0.0862581 -0.222807 0.0943027 -2.28123 -131.466 -0.702675 -43.5321 -0.219271 -3.91635 -0.200172 -14.3362 -925.08 -13.932 -310.089 -4.53789 -0.662679 -4.42699 -104.504 381.224 -35.0274 129.994 -10.3763 -28.1101 -11.1862 45.1489 -226.946 -1045.06 -0.0982994 -0.0938974 -0.610831 0.377999 -0.25134 0.553779 -1.62112 0.0313587 -0.538865 -0.0241135 -0.298906 -4.0085 -0.0315713 -1.32282 -0.175164 -0.691258 27.0597 0.578082 9.09082 -0.021047 5.35293 13.6637 -1.98446 4.70596 -1.61189 2.83397 17.727 -0.423357 5.76285 -0.500669 3.54476 -20.08 0.257509 -6.6833 0.083877 -0.216819 0.0916995 -2.22474 -128.846 -0.683446 -42.6668 -0.213274 -3.80959 -0.1947 -14.0526 -898.497 -13.5454 -301.179 -4.41196 -0.640374 -4.30413 -101.503 370.126 -34.0709 126.214 -10.0933 -27.3441 -10.8808 43.8383 -221.165 -1019.46 -0.163579 -0.146272 -1.12909 0.377229 1.27621 0.242971 -2.70322 0.0481053 -0.917343 0.0559945 -0.564243 -6.27925 0.0772162 -2.1884 0.206599 -1.36551 49.9743 0.51541 16.8932 -0.196026 10.1044 13.6205 0.700658 4.68323 0.550682 3.24288 -89.6842 2.15449 -29.4644 1.54446 -17.5392 -33.5063 0.394803 -11.3073 0.1296 0.433387 0.134785 -3.86123 -202.212 1.64912 -69.4577 0.540751 4.35928 0.559752 -24.5133 -1658.87 -12.7948 -558.363 -3.74983 2.29692 -3.91764 -189.784 368.82 14.3923 125.627 4.43716 11.6863 4.47183 43.6756 -369.172 -1674.86 -0.159002 -0.14206 -1.09817 0.366989 1.24075 0.236381 -2.62816 0.0467801 -0.891877 0.0544533 -0.548582 -6.10235 0.0750894 -2.12681 0.200912 -1.3271 48.6016 0.50122 16.4291 -0.19061 9.82683 13.248 0.681393 4.55512 0.53555 3.1541 -87.2029 2.09514 -28.6491 1.50194 -17.0539 -32.5784 0.383927 -10.9942 0.126029 0.421459 0.131072 -3.75432 -196.557 1.6037 -67.5162 0.525857 4.23927 0.544335 -23.8287 -1613.26 -12.4426 -543.01 -3.64659 2.2333 -3.80979 -184.565 358.709 13.9964 122.183 4.31515 11.365 4.34886 42.4779 -358.962 -1628.45 0.149563 0.141507 0.966119 -0.454477 -0.673165 -0.28397 2.47538 -0.0386863 0.77203 0.0144089 0.484138 6.10032 -0.0604006 1.87775 0.0590802 1.18792 -42.734 -0.511271 -14.0896 0.0689863 -8.34167 -16.3913 0.144736 -5.19011 0.566976 -3.04875 47.3722 1.35478 16.2367 1.50674 9.94039 30.6979 -0.317194 9.79758 -0.10254 0.14597 -0.11139 2.9769 196.725 -1.28829 62.2392 -0.424365 1.34326 -0.418719 18.5181 1418.23 12.5012 469.488 3.85145 0.217584 3.98283 154.427 -443.68 0.515949 -143.08 0.537658 8.13644 -0.169504 -44.5858 338.314 1559.36 0.14628 0.139786 0.937258 -0.440125 -0.658183 -0.274895 2.4141 -0.0376188 0.753071 0.0140301 0.472192 5.97901 -0.0587305 1.84161 0.0575057 1.16456 -41.507 -0.49706 -13.6849 0.067269 -8.10188 -15.9066 0.141218 -5.03607 0.551825 -2.95807 46.1923 1.31764 15.8312 1.46563 9.69176 29.9094 -0.308441 9.54675 -0.0997106 0.142099 -0.108316 2.90126 192.309 -1.25267 60.8592 -0.41263 1.3074 -0.40714 18.1196 1378.06 12.154 456.186 3.74443 0.207533 3.8722 150.05 -430.86 0.510198 -138.938 0.525708 7.92075 -0.162051 -43.2906 329.467 1519.59 0.0887594 -0.479788 -0.000397134 3.24871 3.59429 -2.50296 1.42004 0.0219555 0.516182 0.16059 0.310425 -20.9197 -0.396203 -6.99729 -0.0951464 -4.48086 -0.318822 5.00509 0.481105 4.01238 0.951195 117.064 4.2109 39.6372 -0.826937 25.7902 -253.447 1.77553 -81.8847 1.48282 -48.694 17.4082 0.182814 6.15877 0.0726455 1.34196 0.0817063 2.29041 -677.152 -8.53661 -226.258 -2.8492 -2.30211 -2.8748 -75.7776 14.3051 -110.741 -8.22724 -36.9628 -88.7646 -35.4282 -11.2115 3167.77 90.9748 1067.94 36.7559 0.0453208 30.9232 363.499 190.739 -795.538 0.0751172 -0.495661 0.029598 3.13474 3.54287 -2.45072 1.28839 0.021328 0.471086 0.155923 0.283271 -20.968 -0.385369 -7.01279 -0.0932353 -4.48259 -0.973568 4.86553 0.246428 3.89939 0.791818 113.398 4.08863 38.3977 -0.810423 24.9903 -248.138 1.72418 -80.1879 1.43658 -47.6897 16.164 0.177591 5.73394 0.070582 1.30298 0.0793872 2.14207 -671.908 -8.30317 -224.497 -2.77129 -2.25393 -2.79618 -75.1815 28.5945 -107.653 -3.10066 -35.9322 -86.2649 -34.4401 -9.26567 3072.53 88.3554 1035.85 35.705 -0.0690875 30.034 352.592 179.165 -816.276 -0.141918 0.465706 -0.170554 -3.67338 -7.0641 4.51093 -2.29869 -0.146324 -0.867013 -0.151881 -0.648564 20.3145 -0.0601791 6.61182 0.0569994 3.75155 7.88431 -2.94222 1.73048 -1.77474 0.148709 -132.397 -1.99149 -45.3752 1.22444 -29.5506 497.297 3.22413 161.301 4.26923 96.6818 -28.2998 -1.21143 -10.2695 -0.388591 -1.27952 -0.434339 -3.97225 657.654 -1.26323 215.813 -0.435264 1.47566 -0.497037 69.6872 -265.428 64.8808 -68.6458 21.5782 38.9381 21.0329 -9.51561 -3582.94 -52.8744 -1217.76 -20.9402 5.16537 -18.835 -421.084 -310.746 349.109 -0.12683 0.481919 -0.195789 -3.54776 -6.91701 4.40334 -2.14299 -0.14227 -0.812302 -0.147454 -0.612125 20.3784 -0.0584399 6.63759 0.0561381 3.77318 8.32951 -2.8595 1.90386 -1.7234 0.27756 -128.309 -1.93037 -43.9778 1.19696 -28.6473 485.266 3.13773 157.415 4.15699 94.3548 -26.7568 -1.17787 -9.73182 -0.377823 -1.24226 -0.422305 -3.77773 652.925 -1.22668 214.332 -0.422691 1.45023 -0.48276 69.2564 -272.774 63.0565 -71.6463 20.9715 37.8112 20.4414 -10.8876 -3476.27 -51.3048 -1181.56 -20.3251 5.13603 -18.279 -408.592 -295.877 382.075 0.123699 -0.152856 0.468997 3.14984 2.42006 -2.92306 2.01208 0.176149 0.727646 0.0657892 0.435501 -6.78221 0.0810576 -2.22308 -0.155983 -1.40712 -20.989 4.50331 -6.5009 2.451 -3.83507 113.565 4.67569 38.3386 4.09825 22.7026 -170.661 -0.8846 -55.2875 -2.5818 -33.9548 24.807 1.45762 8.74261 0.507175 0.565141 0.515456 3.23395 -220.775 1.73059 -72.7912 0.569316 -3.43457 0.592005 -23.728 699.276 -99.0653 222.215 -30.9656 -53.3724 -31.6107 66.9168 3073.63 98.9257 1034.15 37.265 88.5129 34.6764 350.742 272.592 449.533 0.112574 -0.168696 0.476742 3.0462 2.3862 -2.85405 1.89287 0.17128 0.686318 0.0638092 0.410682 -7.02588 0.0787683 -2.30539 -0.152176 -1.45464 -20.8681 4.37809 -6.4744 2.38179 -3.8212 110.132 4.54255 37.1807 3.98102 22.0156 -167.113 -0.861906 -54.1497 -2.51438 -33.2517 23.5966 1.41733 8.32589 0.493159 0.548187 0.501208 3.0861 -223.936 1.68171 -73.868 0.55323 -3.35046 0.575292 -24.1023 690.131 -96.3106 219.47 -30.1041 -51.8646 -30.7315 66.2014 2983.46 96.1223 1003.82 36.2119 85.9964 33.6955 340.463 260.727 407.749 0.160356 0.138061 1.04563 -0.325422 -0.695998 -0.399059 2.65142 -0.00901065 0.902845 -0.0244075 0.542426 5.93656 0.0240234 2.03578 -0.0949323 1.21866 -46.2697 -0.950489 -15.407 -0.481572 -9.23771 -11.7432 -1.17166 -4.00607 -1.39305 -2.43416 48.9346 -3.08929 16.8056 -1.17901 10.1092 32.8704 -0.0717904 11.1181 -0.0297716 -0.17291 -0.0258975 3.81809 191.281 0.524128 64.9896 0.158611 -1.96573 0.166906 22.5035 1535.78 22.3196 511.758 7.15128 12.5461 7.19073 170.456 -317.922 -22.6533 -107.719 -7.07029 -26.6509 -6.91049 -37.08 362.199 1628.25 0.156219 0.134986 1.01607 -0.315844 -0.678016 -0.387646 2.58069 -0.00876184 0.878745 -0.023729 0.527947 5.78866 0.0233636 1.98491 -0.0922991 1.18822 -44.9783 -0.924261 -14.977 -0.468243 -8.97987 -11.4086 -1.13923 -3.892 -1.35452 -2.36486 47.6283 -3.00412 16.3566 -1.14639 9.83916 31.984 -0.0698079 10.8182 -0.0289498 -0.168096 -0.0251823 3.71503 186.347 0.509732 63.3111 0.154256 -1.91119 0.162322 21.9209 1493.1 21.7037 497.536 6.95395 12.1991 6.99232 165.719 -308.964 -22.0264 -104.685 -6.87454 -25.9138 -6.71917 -36.0361 352.378 1584.46 0.102548 0.0878974 0.650274 -0.301289 0.309698 -0.651105 1.69686 -0.022672 0.615561 -0.0382918 0.400618 3.78814 0.0356621 1.41817 -0.112013 0.98591 -28.7658 -0.936566 -9.67068 -0.418044 -5.81822 -10.8678 1.97299 -3.79685 1.362 -2.17158 -21.7284 -1.62801 -6.22851 -1.04547 -3.52482 21.0416 -0.185643 7.42912 -0.0646294 -0.297994 -0.0615637 2.75311 122.149 0.771024 44.0586 0.262424 -2.35863 0.256814 16.9113 954.691 21.5248 320.164 7.03423 10.4252 7.11568 108.036 -294.184 34.225 -101.29 9.94695 23.1947 10.7659 -35.7851 231.886 1041.87 0.100205 0.0867288 0.631067 -0.291934 0.299115 -0.632447 1.65409 -0.0220464 0.599932 -0.0372264 0.390382 3.71067 0.0346831 1.38807 -0.108896 0.96414 -27.9447 -0.910692 -9.39471 -0.406422 -5.65219 -10.5494 1.9189 -3.68589 1.32474 -2.1079 -21.0577 -1.58305 -6.03282 -1.01644 -3.41318 20.4949 -0.180521 7.23544 -0.0628461 -0.289698 -0.0598647 2.68093 119.362 0.749857 43.0374 0.255219 -2.29299 0.249764 16.5097 927.756 20.9302 311.133 6.83991 10.1357 6.91912 104.989 -285.736 33.287 -98.385 9.67456 22.5606 10.4709 -34.7608 225.77 1015.01 0.17261 0.14105 1.18512 -0.248928 -1.17473 -0.384494 2.85064 -0.00404447 0.932861 0.0758293 0.538266 6.04253 0.0662892 1.95544 0.317077 1.06606 -52.4672 -1.17701 -17.2059 -0.709232 -10.2876 -8.9973 -0.501853 -2.89768 0.248404 -2.12984 82.5193 -1.61592 28.6768 0.108867 17.2807 35.3261 -0.0305546 11.6362 -0.0176872 0.657535 -0.0124067 3.78694 194.454 1.43174 63.5637 0.484184 6.88155 0.507437 20.3468 1741.76 27.5053 574.537 8.86522 17.8382 9.06587 187.57 -243.715 -10.2126 -79.4769 -2.61 3.32978 -3.4257 -25.3686 389.18 1725.8 0.167344 0.135836 1.15384 -0.243187 -1.1402 -0.374664 2.76788 -0.00393408 0.905751 0.073729 0.522587 5.84754 0.0644592 1.89205 0.308309 1.03097 -51.052 -1.14466 -16.742 -0.689804 -10.0102 -8.76957 -0.488313 -2.82458 0.241274 -2.07524 80.1694 -1.57151 27.8612 0.105622 16.7892 34.3179 -0.0297213 11.304 -0.0172027 0.639328 -0.012068 3.67871 188.484 1.39221 61.6083 0.470818 6.69126 0.49343 19.7182 1694.45 26.7492 558.931 8.62154 17.3492 8.81664 182.477 -237.364 -9.93644 -77.4088 -2.53984 3.23288 -3.33302 -24.7104 378.169 1676.31 0.0587784 0.044797 0.509088 0.343717 -0.611531 -0.491411 0.963457 -0.00351314 0.330905 0.066974 0.198924 1.86974 0.348854 0.65491 0.335447 0.400789 -22.5888 -1.89307 -7.60066 0.19767 -4.66921 12.3711 5.39559 4.51006 6.14831 2.63649 42.8327 -2.62207 14.0927 1.04781 8.08967 11.9095 -0.0280694 4.05185 -0.0147643 0.563817 -0.0144835 1.40631 59.639 7.49279 20.5616 2.4939 7.22455 2.50256 7.3147 750.447 42.5219 251.814 14.426 -3.44944 14.111 84.9794 334.633 98.9781 118.613 33.8333 112.567 32.644 44.2294 131.039 568.156 0.0552522 0.0386083 0.500168 0.330082 -0.586575 -0.48072 0.921156 -0.00342019 0.31653 0.0650875 0.190275 1.71185 0.339229 0.601396 0.326084 0.368427 -22.0795 -1.8412 -7.42897 0.191807 -4.56325 11.9551 5.24588 4.36068 5.97786 2.54864 41.3677 -2.55024 13.6092 1.01803 7.80937 11.4511 -0.0273278 3.89676 -0.0143681 0.547941 -0.014096 1.35305 55.7118 7.28606 19.2335 2.42509 7.02291 2.43352 6.85914 732.273 41.3567 245.711 14.0306 -3.34518 13.7243 82.9169 324.056 96.2319 114.892 32.8946 109.446 31.7383 42.8589 126.353 545.239 0.00519445 0.00437866 0.0393203 -0.0802861 0.0297547 -0.0165092 0.0862095 -0.0214119 0.0342046 -0.147133 0.0352692 0.190456 -0.000559365 0.0724487 -0.610009 0.105577 -1.73769 0.119455 -0.583997 0.550849 -0.376332 -2.89686 1.91621 -1.13237 0.705023 -0.60937 -2.0846 -1.20774 -0.562144 -0.854035 -0.282133 1.07009 -0.176853 0.402012 -0.0568481 -1.21491 -0.061732 0.163651 6.15997 -0.0117401 2.246 -0.00168856 -13.0952 -0.0252543 0.875541 57.6523 -2.59524 19.33 -0.858086 -12.1191 -0.781251 6.51039 -78.4237 34.2198 -29.1736 10.6214 12.3558 11.2467 -11.6712 11.7986 52.9145 0.00513715 0.00448098 0.0380072 -0.0778867 0.0285701 -0.0159262 0.0845435 -0.0208218 0.0334988 -0.143078 0.03444 0.189996 -0.00054333 0.0720489 -0.593197 0.103627 -1.68473 0.116177 -0.566211 0.535692 -0.364943 -2.81367 1.86346 -1.10004 0.685648 -0.591897 -2.01435 -1.17444 -0.542371 -0.830464 -0.271775 1.04647 -0.171979 0.392892 -0.0552815 -1.18143 -0.0600307 0.159795 6.09304 -0.0114033 2.2184 -0.00163757 -12.7343 -0.0245541 0.862851 55.9514 -2.52402 18.7599 -0.834539 -11.7856 -0.759819 6.31848 -76.202 33.2779 -28.3494 10.3291 12.0162 10.9371 -11.3428 11.522 51.7835 0.0427452 0.0400131 0.321763 -0.659525 0.177483 -0.0617506 0.709746 0.0173835 0.222101 0.0019072 0.0826065 1.74042 0.0369201 0.52486 -0.0720114 0.105349 -14.2173 -0.341426 -4.62834 -0.011333 -2.70881 -23.7952 -0.773645 -8.12675 -0.604918 -4.64191 -12.4137 -2.08779 -4.84544 -0.79247 -3.30959 8.81119 0.144369 2.81847 0.0491894 0.0234979 0.0499656 0.857708 56.2911 0.79518 17.5788 0.274565 -1.52464 0.2787 5.05615 471.667 7.95007 154.83 2.56935 0.830455 2.66256 50.0199 -644.169 -17.0105 -218.426 -5.40882 -13.967 -5.55113 -75.241 97.158 447.56 0.0423518 0.0409484 0.310799 -0.639641 0.169258 -0.0588785 0.696673 0.0169062 0.218145 0.00187168 0.0816335 1.73623 0.0359087 0.524988 -0.0699777 0.111215 -13.7791 -0.331903 -4.48532 -0.0108493 -2.62485 -23.1087 -0.751892 -7.89252 -0.587813 -4.50776 -11.9545 -2.0301 -4.67278 -0.77026 -3.1948 8.62199 0.140405 2.75869 0.0478386 0.0229911 0.0485938 0.840047 55.6797 0.773395 17.4077 0.267042 -1.48157 0.271063 5.02133 457.644 7.72846 150.221 2.49771 0.80378 2.58836 48.5271 -625.863 -16.5339 -212.222 -5.25713 -13.5743 -5.39559 -73.1056 94.9238 438.217 -0.227725 -0.00816502 -1.2529 -0.740709 -0.354027 1.32101 -3.7502 0.00858734 -1.26314 -0.0424953 -0.78742 -0.259706 -0.0235561 -0.111069 0.0788382 -0.0516717 55.5485 -0.289557 18.3335 -1.10191 10.5727 -26.6776 -2.26418 -9.48537 -0.350318 -5.89759 25.1238 0.995179 8.35252 0.408146 5.48414 -46.4298 0.0672009 -15.5902 0.0292186 -0.391715 0.0241949 -5.27359 -7.38818 -0.50601 -2.98898 -0.151275 1.69068 -0.147442 -1.36768 -1844.94 4.86098 -611.168 2.41544 22.112 1.72409 -201.144 -721.779 -44.2799 -251.499 -15.0929 -9.73421 -13.8997 -91.0281 -511.264 -1740.39 -0.218236 0.000412086 -1.22699 -0.71328 -0.357942 1.28941 -3.62032 0.00835722 -1.21948 -0.0412548 -0.760386 -0.0732213 -0.0228838 -0.0482136 0.07687 -0.0143078 54.2086 -0.281101 17.892 -1.07085 10.3196 -25.8159 -2.20001 -9.18169 -0.338866 -5.70947 24.9119 0.96846 8.28295 0.398447 5.42986 -44.9311 0.065403 -15.0874 0.0284314 -0.380347 0.0235478 -5.10383 -3.33425 -0.491568 -1.62276 -0.14694 1.64847 -0.143213 -0.90176 -1798.33 4.71647 -595.737 2.34538 21.4873 1.67315 -196.072 -699.605 -43.0275 -243.806 -14.6661 -9.43354 -13.5061 -88.2641 -495.365 -1680.19 0.189345 0.00656451 1.03347 0.577473 0.620728 -1.26378 3.11871 -0.0306441 1.08102 0.0337169 0.680973 0.210037 -0.0438048 0.199368 -0.0360739 0.165905 -45.8164 0.420238 -15.1679 0.968537 -8.7891 20.7978 2.47032 7.24244 0.659185 4.48872 -43.8159 -0.399317 -14.3594 -0.817636 -8.83268 38.6138 -0.250103 13.2184 -0.0860141 0.312351 -0.0817409 4.63275 5.99315 -0.940341 4.77528 -0.301606 -0.772858 -0.323958 3.43052 1521.67 -8.02394 505.105 -3.40857 -19.5589 -2.79646 166.948 562.69 47.2497 193.316 15.398 14.558 14.4041 68.2273 425.212 1447.18 0.181588 -0.000217482 1.0118 0.556014 0.61443 -1.23276 3.0118 -0.029805 1.04423 0.0327328 0.657991 0.0625173 -0.0426164 0.146616 -0.0352412 0.132929 -44.7047 0.408282 -14.8002 0.941298 -8.57717 20.1246 2.40084 7.00943 0.639601 4.34478 -42.9884 -0.388868 -14.0907 -0.796331 -8.66584 37.3765 -0.243255 12.7964 -0.0836584 0.30329 -0.0795043 4.48578 2.78488 -0.914831 3.62901 -0.293429 -0.755025 -0.315165 2.99755 1483.08 -7.79451 492.301 -3.31189 -19.0077 -2.71669 162.72 545.379 45.9223 187.386 14.9651 14.1312 13.9989 66.1451 412.063 1397.63 0.273812 -0.00507176 1.57642 1.05487 -0.223669 -1.45134 4.50439 0.00478125 1.4749 0.108365 0.893749 -0.359393 -0.0542175 -0.24865 0.120468 -0.210743 -69.9206 1.6253 -22.9103 1.98757 -13.287 37.9841 0.733771 12.993 -0.631235 8.08657 15.3398 1.4217 4.7142 1.87307 2.12804 55.7473 0.0440238 18.3696 0.00851666 0.944138 0.0160447 5.97394 -13.095 -1.16481 -7.13216 -0.378044 2.58045 -0.3813 -4.23591 2322.61 -34.0192 765.714 -12.0093 -41.1219 -11.0301 249.557 1027.6 18.0968 348.812 4.3903 -6.54004 4.63435 120.5 613.756 2042.34 0.261262 -0.0179403 1.54639 1.01487 -0.196218 -1.41883 4.33892 0.00463945 1.42046 0.105271 0.860808 -0.628792 -0.0527602 -0.33493 0.116831 -0.260913 -68.2909 1.57978 -22.3781 1.93171 -12.9805 36.7402 0.710754 12.569 -0.616647 7.82384 14.1691 1.38144 4.33428 1.81906 1.91864 53.8695 0.0427276 17.7494 0.00825427 0.917229 0.0155723 5.77125 -18.7311 -1.1335 -8.93527 -0.367889 2.50254 -0.371056 -4.78617 2265.18 -33.0655 746.809 -11.673 -39.9647 -10.7208 243.413 995.73 17.5476 338.011 4.25224 -6.41045 4.49006 116.781 594.021 1967 -14 -0.216082 0.0118242 -1.14246 -0.726312 -0.59521 1.30419 -3.8979 0.0487107 -1.48899 -0.00382783 -0.954809 0.504926 -0.112532 -0.0682716 -0.205393 -0.178117 43.3774 0.928417 12.7058 0.689063 6.25402 -27.7704 4.70173 -11.3365 3.08123 -7.58972 40.6848 0.134289 13.3999 0.163674 7.87096 -52.7413 0.389026 -19.3407 0.209469 -0.115562 0.15499 -7.67108 16.0989 -2.38236 0.34999 -0.90457 -4.35097 -0.916962 -3.20401 -1235.18 -20.3927 -380.297 -5.41931 -16.0322 -5.29744 -106.67 -796.4 85.2745 -306.18 27.4445 55.5428 29.5158 -130.353 -634.35 -1711.9 -0.209986 0.0118124 -1.11121 -0.705987 -0.579293 1.26836 -3.78914 0.04737 -1.4475 -0.00371664 -0.928216 0.497663 -0.109421 -0.0641631 -0.199719 -0.171865 42.1859 0.902835 12.357 0.670087 6.08257 -26.9987 4.57209 -11.0219 2.99627 -7.37917 39.5795 0.130586 13.0359 0.159184 7.65725 -51.2751 0.378323 -18.8034 0.203699 -0.112323 0.150725 -7.45817 15.7961 -2.31651 0.387515 -0.879572 -4.23078 -0.891622 -3.09985 -1201.2 -19.8307 -369.838 -5.27 -15.5906 -5.1515 -103.739 -774.321 82.9233 -297.697 26.6879 54.0115 28.702 -126.744 -616.748 -1664.12 0.297471 -0.0436914 1.69261 1.29191 -0.281036 -1.56372 5.35603 -0.198206 2.06694 -0.291977 1.41136 -1.91351 0.114768 -0.780803 -0.0350681 -0.60576 -64.3103 -1.60186 -19.0487 -1.60082 -9.41585 49.3519 -7.04194 18.5938 -4.54803 11.6481 19.0493 0.127967 6.00932 -0.152133 3.15433 72.4253 -1.71889 26.7494 -0.618596 -2.52277 -0.648291 10.7197 -61.5129 2.41748 -23.541 0.835532 -0.763462 0.748935 -9.85342 1831.67 34.5156 567.974 9.00212 34.7676 9.02546 162.819 1414.89 -126.435 514.294 -41.6294 -80.975 -44.2005 201.301 870.829 2248.5 0.286879 -0.0480903 1.65092 1.25121 -0.264252 -1.52331 5.18674 -0.192798 2.00268 -0.28402 1.36803 -1.97957 0.111507 -0.798904 -0.0342125 -0.612875 -62.631 -1.5583 -18.5553 -1.55733 -9.17606 47.8935 -6.84931 18.0482 -4.42376 11.3067 18.2151 0.124394 5.74058 -0.148404 3.00546 70.2329 -1.67202 25.9461 -0.601711 -2.45405 -0.630595 10.4018 -62.3364 2.34878 -23.7322 0.811797 -0.744771 0.727591 -9.86219 1782.94 33.5754 552.912 8.75783 33.8212 8.78053 158.535 1374 -122.978 499.481 -40.4921 -78.7641 -42.992 195.535 845.05 2176.79 0.197592 -0.0113856 1.04255 0.649727 0.687998 -1.2717 3.5645 -0.177905 1.30029 -0.0636407 0.770076 -0.48535 -0.0945825 -0.169032 -0.0378324 -0.027311 -39.5838 -2.00861 -11.696 -1.17445 -5.93054 24.8427 -2.98719 10.0992 -2.59981 7.23801 -47.0233 -0.115405 -15.7813 -0.196415 -9.54906 48.2306 -1.55879 17.1332 -0.52261 -0.499995 -0.558701 6.44424 -15.4658 -2.01004 -5.31015 -0.7494 -0.807238 -0.664092 -1.86864 1127.15 40.6561 348.96 12.9537 24.9882 12.5167 99.36 712.444 -52.9805 273.096 -18.5189 -46.6934 -19.7465 116.205 580.101 1563.6 0.192045 -0.0112956 1.01399 0.631597 0.669375 -1.23672 3.46528 -0.172999 1.26412 -0.0618886 0.748652 -0.476712 -0.0919765 -0.165954 -0.0367929 -0.0275105 -38.4953 -1.95322 -11.3745 -1.14207 -5.7677 24.1533 -2.90483 9.81925 -2.52812 7.03749 -45.7381 -0.112223 -15.35 -0.191014 -9.28805 46.892 -1.5158 16.6578 -0.508196 -0.486234 -0.543292 6.26553 -15.1399 -1.95466 -5.19726 -0.728749 -0.785059 -0.645795 -1.8283 1096.12 39.5347 339.355 12.5964 24.2992 12.1715 96.6267 692.711 -51.5199 265.536 -18.0083 -45.406 -19.2021 112.99 564.024 1520.07 0.00622819 0.0175587 -0.0278223 -0.0452177 0.309582 -0.132851 0.116907 -0.0576169 0.0432273 -0.0698214 0.0237392 0.769873 -0.00201214 0.275024 -0.0827829 0.17202 1.0764 0.809847 0.3819 0.733044 0.352251 -1.70867 -1.29678 -0.576148 -1.22075 -0.425138 -21.0914 -0.0311437 -6.96838 -0.0502186 -4.18512 1.60238 -0.518188 0.574072 -0.173274 -0.627328 -0.181804 0.219254 24.7577 -0.0360012 8.64466 -0.0197406 -1.74775 -0.0310886 3.14061 -30.841 -15.4434 -10.7657 -4.80071 -13.9901 -4.94102 -3.98524 -48.8081 -25.0743 -16.4531 -9.11435 -23.5447 -8.98165 -5.63495 19.3964 117.276 0.00704871 0.0194073 -0.0291428 -0.0418667 0.29728 -0.128045 0.122633 -0.0560014 0.0450436 -0.0678535 0.0249097 0.798111 -0.00191745 0.28394 -0.080452 0.177194 1.08635 0.787767 0.384755 0.713101 0.350868 -1.62131 -1.26029 -0.546702 -1.18656 -0.405072 -20.381 -0.030267 -6.73325 -0.0486374 -4.0439 1.63892 -0.503658 0.585376 -0.168416 -0.609646 -0.176707 0.222406 25.124 -0.0341772 8.75616 -0.0189131 -1.69853 -0.0299484 3.17078 -30.7425 -15.0223 -10.7228 -4.66995 -13.6094 -4.80639 -3.96224 -46.6925 -24.369 -15.7401 -8.85809 -22.8852 -8.72917 -5.39122 19.5897 118.066 -0.00203146 -0.00351017 -0.00360408 0.035744 -0.0013283 -0.0347102 -0.0377449 -0.0272967 -0.00419805 -0.0451639 -0.00340405 -0.154935 0.157088 -0.043923 0.142443 -0.00117972 0.131991 0.4907 0.0387242 1.00113 0.0851641 1.36189 1.37487 0.280315 0.653371 0.0941714 0.075085 -0.461673 -0.0828395 0.175575 -0.0345397 -0.515673 -0.246744 -0.0967527 -0.0967942 -0.408228 -0.0809411 0.0219419 -4.99297 3.33023 -1.50093 1.15965 3.01937 1.15683 -0.388306 -3.71243 -9.32312 -1.14282 -3.08807 -19.0132 -3.39969 -0.310938 39.0105 26.5124 9.72994 9.1983 12.6566 8.83327 0.851618 -6.23213 -30.0775 -0.00221451 -0.00397545 -0.00300148 0.0342509 -0.000385976 -0.0340271 -0.0388603 -0.0265497 -0.00480721 -0.0439277 -0.00374998 -0.162582 0.152744 -0.0466877 0.138501 -0.00353736 0.118797 0.477095 0.0344289 0.973435 0.0808054 1.31462 1.33677 0.269316 0.635219 0.0895647 0.0420668 -0.448938 -0.0908775 0.170684 -0.0397888 -0.520901 -0.239991 -0.100623 -0.0941418 -0.397053 -0.078727 0.0191194 -5.10805 3.23814 -1.54385 1.12759 2.93582 1.12484 -0.405741 -3.42868 -9.06465 -1.05003 -3.00245 -18.4872 -3.30547 -0.281405 37.7489 25.7776 9.39905 8.94334 12.305 8.58842 0.806859 -6.23569 -30.2178 0.016375 0.0283047 0.0262226 -0.283777 0.032393 0.273795 0.304404 0.022987 0.0972101 0.0537206 0.0560624 1.25017 0.217461 0.431675 0.291605 0.268659 -0.955854 -0.584963 -0.264713 -0.896896 -0.0664194 -10.8109 0.00100668 -3.594 0.257645 -2.25669 -2.08501 -0.989941 -0.513424 -2.03401 -0.297881 4.15947 0.211416 1.35203 0.0590391 0.491125 0.0546854 0.427425 40.297 4.6229 13.7525 1.55851 6.19746 1.58099 4.79651 26.8406 11.1629 7.96273 4.16082 17.0882 4.40206 2.00142 -309.662 -1.77253 -103.405 0.378887 3.61957 -0.406381 -34.5275 50.273 242.69 0.0178843 0.0321345 0.021372 -0.27179 0.0240705 0.268493 0.313696 0.0224034 0.100474 0.0523198 0.0581233 1.31346 0.211538 0.452382 0.283651 0.280851 -0.851135 -0.568295 -0.230942 -0.871586 -0.0481098 -10.4332 0.00236187 -3.46806 0.251544 -2.17795 -1.77365 -0.962591 -0.414578 -1.9775 -0.23879 4.20429 0.20604 1.36836 0.0575615 0.478309 0.0533349 0.433816 41.259 4.49698 14.0648 1.51607 6.02841 1.53792 4.89505 24.6128 10.8449 7.24058 4.04263 16.606 4.27721 1.77433 -299.598 -1.69718 -100.039 0.377863 3.53897 -0.385994 -33.4003 50.3255 243.951 0.237607 -0.0742611 1.15277 0.954224 0.808672 -1.40316 4.28113 0.00825408 1.54376 0.149 0.928159 -3.1817 0.0689234 -0.850437 0.173944 -0.409887 -43.7918 0.680914 -14.1536 0.994966 -7.87689 36.4624 0.03909 10.6523 1.01418 6.14292 -55.3463 0.0973822 -18.5274 -0.0678915 -11.1424 57.9037 0.129737 20.408 -0.0512292 1.43301 0.0351646 7.57282 -101.555 1.43478 -29.4027 0.563086 3.65697 0.559567 -6.85717 1247.2 -10.1295 409.182 -4.6368 -15.9061 -4.649 131.499 1045.46 6.80886 321.018 -1.33509 23.81 0.88131 88.1243 696.303 1664.13 0.229794 -0.0751673 1.12361 0.92523 0.791119 -1.36588 4.15166 0.00799382 1.49735 0.144836 0.900235 -3.15658 0.066972 -0.847876 0.169085 -0.411142 -42.6336 0.661788 -13.78 0.967151 -7.6701 35.4053 0.037125 10.3412 0.985551 5.96286 -53.9818 0.0946732 -18.0705 -0.0662659 -10.8675 56.2036 0.125864 19.8104 -0.0499127 1.39299 0.0340928 7.35221 -100.082 1.39414 -29.0348 0.54719 3.55481 0.543769 -6.81595 1213.74 -9.8436 398.213 -4.50669 -15.4604 -4.51855 127.981 1015.63 6.60403 311.832 -1.30429 23.1406 0.851112 85.5809 676.167 1613.11 0.301053 -0.102115 1.50201 1.32643 0.376443 -1.54357 5.42041 0.199515 1.7454 0.172151 1.09785 -4.39296 0.00228699 -1.56535 -0.0308078 -0.852055 -57.0748 2.64104 -19.4479 1.8078 -10.9123 50.6708 -3.88169 16.1539 -0.978551 9.66315 -25.8855 -0.0948731 -8.83261 0.259019 -5.4562 73.2955 1.86975 23.946 0.569049 1.66542 0.605468 7.62827 -140.404 0.0111117 -48.9546 0.00422504 -0.697897 -0.0373415 -17.7565 1625.65 -46.4895 552.353 -16.285 -30.4309 -16.6545 189.83 1452.71 -65.794 471.89 -27.5668 -12.5692 -24.0212 149.278 881.289 2075.59 0.29031 -0.105023 1.46569 1.28467 0.375281 -1.50377 5.24888 0.193947 1.68985 0.167299 1.06307 -4.39318 0.00212776 -1.56267 -0.0300722 -0.852891 -55.5972 2.56751 -18.9441 1.75722 -10.6317 49.174 -3.7763 15.6749 -0.952802 9.37606 -25.4865 -0.0922977 -8.69405 0.251392 -5.36882 71.0748 1.81759 23.2187 0.553159 1.61856 0.588564 7.3952 -139.106 0.0087664 -48.4629 0.00341451 -0.681067 -0.037004 -17.5533 1582.64 -45.1943 537.736 -15.8314 -29.578 -16.1907 184.806 1410.74 -64.0114 458.233 -26.8179 -12.2463 -23.3698 144.943 855.183 2008.43 0.26935 -0.0851484 1.31775 1.12019 0.635509 -1.46396 4.85179 0.110743 1.48873 0.149673 0.878886 -3.65467 -0.0803037 -1.29011 -0.154999 -0.983732 -50.0643 0.939513 -17.3197 1.31227 -9.64147 42.7997 -1.77139 13.5476 -0.0307151 7.47804 -43.5415 -0.120749 -14.7247 -0.069071 -9.16275 65.6164 1.06164 20.7737 0.292989 1.45091 0.31993 6.20555 -116.72 -1.73415 -40.4398 -0.646282 -3.32423 -0.597614 -14.4759 1425.89 -14.6377 489.427 -5.44478 -21.5022 -5.76591 171.666 1227.12 -26.7535 396.756 -13.3823 4.59984 -10.9927 124.194 789.017 1881.42 0.260218 -0.086793 1.28496 1.08568 0.624409 -1.42552 4.70259 0.107644 1.4425 0.145473 0.851509 -3.63853 -0.0781549 -1.28276 -0.150802 -0.97357 -48.7507 0.913133 -16.8647 1.27558 -9.3897 41.5498 -1.72371 13.1506 -0.030741 7.25743 -42.56 -0.117447 -14.3918 -0.0674999 -8.95399 63.6676 1.03195 20.154 0.284773 1.41023 0.310965 6.01856 -115.296 -1.68772 -39.9232 -0.628933 -3.2342 -0.581607 -14.2765 1387.83 -14.2251 476.358 -5.29161 -20.8997 -5.60388 167.078 1191.94 -26.0382 385.365 -13.0212 4.45622 -10.6974 120.616 765.999 1822.61 -0.00237604 -0.00635615 0.0292755 0.0689838 -0.538669 0.243903 -0.0457283 0.0393244 -0.0208315 0.0532357 -0.0134505 -0.285417 -0.00392853 -0.105514 0.0642717 -0.0616084 -1.12414 -0.64847 -0.340569 -0.610626 -0.216261 2.625 1.01212 0.869367 1.09765 0.575059 36.7711 0.432461 12.1093 0.304669 7.25662 -0.631668 0.354114 -0.261583 0.118922 0.479225 0.125409 -0.123102 -9.24749 -0.0858463 -3.30324 -0.0237683 1.36009 -0.0138083 -1.2474 32.1299 12.3825 10.1103 3.77622 11.6689 3.92417 3.12087 75.1593 19.7855 25.0348 7.21031 21.3032 7.18776 8.36255 -7.67523 -45.0813 -0.00293585 -0.00765103 0.0297837 0.0657549 -0.521437 0.236455 -0.050108 0.0382232 -0.0221529 0.0517408 -0.0142298 -0.308723 -0.00384481 -0.113003 0.0624688 -0.06616 -1.11811 -0.630745 -0.339611 -0.593956 -0.215548 2.52722 0.983749 0.836841 1.06705 0.553939 35.6755 0.420517 11.7481 0.296139 7.04017 -0.66513 0.344197 -0.271471 0.115593 0.465767 0.121898 -0.125504 -9.65365 -0.084001 -3.43267 -0.0232907 1.32194 -0.0136052 -1.28661 31.7175 12.044 9.99155 3.6731 11.3503 3.81696 3.08956 72.6009 19.2312 24.1808 7.00835 20.7092 6.9865 8.07619 -7.92253 -46.3749 0.000805231 0.00209967 -0.00924514 -0.0226486 0.171727 -0.0768083 0.0154264 -0.0143123 0.0130183 -0.0413507 0.0134787 0.0940279 0.104241 0.0335522 0.0227717 0.0047309 0.354982 0.429527 -0.0647211 0.789536 -0.168545 -0.862014 -1.47179 -0.301383 -1.04656 -0.072268 -11.7227 -0.161842 -4.21445 -0.273668 -2.66921 0.212793 -0.128899 0.142187 -0.0496347 -0.372682 -0.0476846 0.0963003 3.04394 2.21161 1.06174 0.768285 0.483941 0.752096 0.386178 -10.1458 -8.17666 0.0775759 -2.74798 -15.0123 -2.59428 2.32207 -24.6831 -28.2823 -8.52559 -9.93903 -20.1136 -9.9834 -3.04715 2.58383 14.9946 0.000979477 0.00250363 -0.00940346 -0.0216072 0.166244 -0.0744633 0.016773 -0.0139123 0.0132548 -0.0402016 0.0134682 0.101229 0.101372 0.0358939 0.0221526 0.00656432 0.353035 0.417728 -0.0602839 0.767806 -0.162244 -0.830267 -1.43104 -0.290385 -1.01758 -0.0686239 -11.3738 -0.157373 -4.08968 -0.266077 -2.59047 0.22291 -0.125297 0.143638 -0.04825 -0.362325 -0.046353 0.0954647 3.1677 2.15075 1.10174 0.747141 0.470784 0.731399 0.398652 -10.0148 -7.95204 0.0251041 -2.67249 -14.5991 -2.52303 2.24078 -23.8498 -27.4992 -8.23906 -9.66383 -19.5566 -9.70701 -2.9456 2.65676 15.378 0.00407092 0.0126115 -0.0689831 -0.138435 1.21704 -0.581062 0.0793486 0.00951242 0.0243605 0.0220511 0.00707657 0.567562 0.133345 0.176437 0.184103 0.0774458 2.64516 -0.458499 0.857181 -0.504048 0.557767 -5.26704 -0.0352144 -1.84377 0.382391 -1.25212 -83.0867 -0.290457 -27.699 0.388949 -16.7898 1.10032 0.086913 0.349001 0.0246149 0.200694 0.0179866 0.106838 18.4015 2.83307 5.86484 0.948422 3.91052 0.953721 1.78074 -75.5681 8.53325 -24.8376 3.2549 9.38664 3.34625 -8.14206 -150.8 -1.54507 -52.1301 -1.04112 6.67541 -1.59145 -18.6283 13.3946 84.5318 0.00524899 0.0152973 -0.0697951 -0.13188 1.17857 -0.563546 0.0887998 0.00928331 0.027601 0.0214963 0.00925511 0.616242 0.129717 0.19303 0.179083 0.0882084 2.62372 -0.445501 0.850943 -0.48977 0.553217 -5.06941 -0.0333328 -1.77527 0.372503 -1.20674 -80.6271 -0.28242 -26.8789 0.378471 -16.293 1.17496 0.0848158 0.374667 0.0240354 0.19564 0.0175945 0.115855 19.2584 2.75598 6.15817 0.92262 3.8039 0.927771 1.88353 -74.4615 8.29121 -24.4829 3.16286 9.12061 3.25169 -8.03048 -145.639 -1.48504 -50.3548 -1.00619 6.5039 -1.5415 -17.9996 13.9723 87.4352 -0.248627 -0.0264125 -1.50017 -0.813676 0.275657 1.32498 -4.48318 0.0251583 -1.39675 -0.00390796 -0.830393 -1.10645 -0.0602927 -0.480748 0.135992 -0.363925 56.9668 -1.31074 20.1168 -1.60778 11.7265 -31.1026 2.00939 -10.5075 0.63443 -5.65946 -18.8021 0.0400214 -6.06216 0.0484677 -3.39028 -60.6523 0.169019 -19.393 0.094964 -0.128414 0.109804 -5.91192 -35.052 -1.28788 -14.0604 -0.443088 2.87326 -0.401066 -6.24473 -1622.22 21.2458 -564.583 9.60467 26.6438 8.34194 -204.617 -891.881 33.2459 -301.033 15.9891 8.35868 12.5235 -103.02 -729.451 -2105.43 -0.241217 -0.0243929 -1.45993 -0.790061 0.265971 1.28905 -4.35452 0.0244783 -1.35654 -0.0037773 -0.806469 -1.04855 -0.0586074 -0.458351 0.132266 -0.348394 55.4168 -1.27443 19.5691 -1.56326 11.4075 -30.2221 1.95433 -10.21 0.617207 -5.49869 -18.2122 0.0389267 -5.87117 0.0472385 -3.28249 -58.934 0.164484 -18.8429 0.0923861 -0.124665 0.106818 -5.7437 -33.5042 -1.25189 -13.4788 -0.430706 2.79453 -0.389843 -6.00778 -1577.87 20.6567 -549.145 9.3387 25.9056 8.11081 -199.019 -866.846 32.3359 -292.583 15.5506 8.13344 12.1805 -100.129 -708.92 -2045.1 -0.166929 -0.0236368 -0.96384 -0.417548 -0.580663 1.19065 -3.01365 0.101563 -1.03329 0.0929522 -0.634732 -1.01333 -0.177316 -0.173273 0.0190105 -0.169698 36.5848 0.121657 12.4831 -0.593441 7.13928 -15.9752 -1.84529 -4.30616 -1.62387 -2.10521 39.6541 -0.118606 13.017 -0.00769287 7.81037 -40.7876 0.877198 -13.8931 0.308475 0.775816 0.326873 -4.84664 -32.3503 -3.76919 -7.29698 -1.29567 0.392949 -1.19366 -0.128623 -1041.66 -4.64368 -354.252 0.698451 8.77665 -0.373617 -123.622 -458.234 -37.9396 -133.811 -9.25997 -32.986 -11.6458 -31.2904 -490.642 -1438.86 -0.162747 -0.0239822 -0.936352 -0.406926 -0.563033 1.15731 -2.93432 0.0987491 -1.00606 0.0903697 -0.617998 -1.00652 -0.17244 -0.175548 0.018466 -0.169257 35.5583 0.118187 12.1329 -0.577188 6.93872 -15.5516 -1.79467 -4.19313 -1.57928 -2.05068 38.505 -0.11534 12.6395 -0.00756422 7.58386 -39.6967 0.852895 -13.5213 0.299931 0.754249 0.31782 -4.71684 -31.9063 -3.66554 -7.2453 -1.26004 0.381684 -1.16085 -0.175026 -1012.59 -4.51338 -344.368 0.679909 8.53678 -0.362577 -120.174 -445.919 -36.8985 -130.23 -9.0065 -32.08 -11.3264 -30.4647 -477.415 -1400.88 0.227147 0.031418 1.33437 0.662838 0.0553822 -1.26459 4.09864 -0.114504 1.20455 0.0870882 0.686835 1.33541 -0.073152 0.31505 0.235864 0.0847402 -50.6587 -0.403809 -17.9435 0.660299 -10.3741 25.3482 -0.621636 8.73249 -0.279392 4.65433 -3.77759 0.205105 -1.33216 0.662779 -0.752646 55.4626 -0.979937 17.0808 -0.314312 0.870844 -0.367896 4.7681 42.5123 -1.5402 11.4149 -0.606648 5.01568 -0.512045 2.00192 1442.47 10.8984 503.057 1.2028 -9.08777 2.38378 182.862 726.982 -7.66801 248.607 -6.64659 -2.26692 -3.90233 87.0792 667.112 1952.45 0.220988 0.030808 1.29732 0.64478 0.0534401 -1.22957 3.98654 -0.111342 1.17165 0.0846897 0.668084 1.30402 -0.0711292 0.308175 0.229361 0.0834945 -49.2565 -0.392637 -17.4469 0.64211 -10.087 24.6532 -0.604406 8.49302 -0.271626 4.52682 -3.65921 0.199448 -1.29068 0.644512 -0.729043 53.9411 -0.952872 16.6125 -0.30563 0.846856 -0.357735 4.63755 41.4548 -1.49761 11.1385 -0.589877 4.87739 -0.497885 1.95955 1402.58 10.5971 489.148 1.16942 -8.8376 2.31781 177.807 707.007 -7.45495 241.776 -6.46267 -2.20329 -3.79414 84.6861 648.785 1899.02 0.0202111 0.0174581 0.154839 -0.313201 0.0954837 -0.0509247 0.369622 -0.0954556 0.150193 -0.183061 0.057649 0.768023 0.008758 0.296955 -0.276429 0.0760759 -5.8566 0.331488 -1.89958 0.313078 -1.04883 -11.954 1.80029 -4.34126 1.58187 -2.68995 -6.45386 -0.533728 -2.22292 -1.21889 -1.42904 5.02394 -0.856255 1.9228 -0.290104 -1.64359 -0.295131 0.80868 24.7245 0.192421 9.11178 0.0695823 -5.85467 0.0161046 3.60908 166.556 -5.92032 54.7689 -1.94824 -5.54621 -2.09053 17.7623 -342.615 32.4353 -121.431 12.169 28.7971 11.0454 -45.4627 60.5624 230.992 0.0207414 0.0195343 0.148277 -0.302253 0.0887278 -0.0482699 0.369237 -0.0927936 0.149348 -0.177964 0.0580597 0.80108 0.00855928 0.306856 -0.26875 0.084853 -5.65154 0.322634 -1.83248 0.304751 -1.01075 -11.5801 1.75138 -4.20662 1.53878 -2.60658 -6.13496 -0.518982 -2.11461 -1.18504 -1.36139 4.97385 -0.832374 1.89951 -0.282015 -1.59783 -0.2869 0.796454 25.1928 0.188022 9.24412 0.0679723 -5.69204 0.0159698 3.63759 161.135 -5.76251 52.9789 -1.89635 -5.39908 -2.03472 17.1769 -332.318 31.555 -117.796 11.8384 28.0132 10.7457 -44.1115 59.69 229.033 0.0219968 0.0190416 0.168789 -0.341394 0.103177 -0.0542684 0.402204 0.0374048 0.136366 0.0849835 0.0483766 0.837205 -0.169433 0.259149 -0.161736 0.0600945 -6.38462 -0.111586 -2.26441 -0.707174 -1.32962 -13.0304 -2.48042 -4.37401 -1.77548 -2.57023 -6.97435 0.22323 -2.11952 -0.0599137 -1.24458 5.46647 0.342695 1.84802 0.130404 0.775104 0.113696 0.624947 26.9468 -3.58612 8.56183 -1.23343 -3.42149 -1.25548 2.56778 181.575 2.5242 63.3824 0.810758 13.8572 1.06329 23.0568 -373.47 -49.5877 -125.519 -16.9949 -35.5235 -17.0018 -42.3994 65.8951 251.442 0.0225577 0.0212618 0.161674 -0.329498 0.0959061 -0.0514296 0.401641 0.0364029 0.136144 0.0826871 0.0491901 0.872335 -0.164711 0.271422 -0.157218 0.0701108 -6.16179 -0.108193 -2.18617 -0.687326 -1.28312 -12.6236 -2.41116 -4.23737 -1.72589 -2.4895 -6.63075 0.217091 -2.01061 -0.0580303 -1.17995 5.41067 0.333512 1.82897 0.126896 0.754154 0.110653 0.618531 27.4382 -3.48619 8.73751 -1.19906 -3.32592 -1.22051 2.63442 175.68 2.44859 61.3343 0.786375 13.4685 1.03193 22.3182 -362.26 -48.2036 -121.751 -16.5203 -34.5318 -16.5272 -41.1256 64.9341 249.242 0.0416422 0.0298454 0.365306 0.27933 -0.397443 -0.384009 0.748352 0.118131 0.273382 0.0029931 0.161191 1.24964 0.750472 0.468395 0.213657 0.307838 -13.8823 2.11183 -4.46612 0.555575 -3.01301 10.6679 0.820717 3.73553 1.79498 2.34536 27.1185 1.56 9.35944 -1.32883 5.72674 10.1129 1.07529 3.59625 0.300602 0.0424987 0.312881 1.34676 39.5812 15.9267 14.2963 5.418 4.54365 5.39545 5.49673 395.419 -39.2023 129.337 -14.6607 -9.60107 -14.0604 41.1626 305.818 17.464 105.737 12.8448 35.6111 8.91443 37.6598 121.557 436.971 0.039848 0.027505 0.356583 0.270255 -0.384033 -0.374154 0.721882 0.114855 0.263882 0.00288368 0.155557 1.18298 0.729738 0.444739 0.207731 0.292894 -13.5251 2.05339 -4.35159 0.54006 -2.93529 10.3474 0.797615 3.62364 1.74512 2.27523 26.2867 1.51694 9.07332 -1.29229 5.55198 9.78138 1.04547 3.47937 0.292258 0.0410839 0.304195 1.30362 37.8067 15.4866 13.6742 5.26831 4.41764 5.24639 5.2691 384.997 -38.1173 125.934 -14.2551 -9.33264 -13.6713 40.0833 296.88 16.9734 102.651 12.4873 34.6221 8.66543 36.5633 117.729 422.295 0.369096 -0.347 1.19143 1.61207 1.20544 -1.19128 6.64269 0.266412 2.14396 0.253904 1.35964 -14.8098 -0.0304665 -4.79712 -0.166375 -2.83431 -45.3073 2.99333 -16.0357 2.43422 -8.56571 61.5692 7.1145 19.5935 4.24264 12.6277 -82.6154 0.413753 -27.4962 -0.391867 -16.283 89.8103 2.48895 29.3864 0.831854 2.42822 0.81659 9.35398 -472.105 -0.771226 -154.445 -0.214506 -3.67744 -0.262533 -49.5473 1290.8 -53.9265 449.923 -17.5709 -43.1214 -18.1994 162.617 1765.03 146.254 572.676 52.7031 88.5752 48.5228 179.107 1079.78 1775.26 0.355305 -0.345904 1.16615 1.55994 1.18584 -1.16255 6.42686 0.258967 2.07387 0.246748 1.31549 -14.581 -0.0297682 -4.72474 -0.161953 -2.79215 -44.2012 2.90976 -15.6419 2.36602 -8.35965 59.7242 6.91565 19.0036 4.12371 12.2489 -80.8026 0.402273 -26.8932 -0.381765 -15.9272 87.0387 2.41943 28.4769 0.808622 2.35986 0.793767 9.06243 -462.892 -0.752964 -151.456 -0.209614 -3.57956 -0.256315 -48.6048 1257.92 -52.4201 438.432 -17.0799 -41.9119 -17.691 158.446 1713.54 142.17 555.933 51.2316 86.0957 47.167 173.845 1047.34 1711.64 -0.358341 0.335932 -1.15283 -1.5542 -1.23461 1.18078 -6.44951 -0.350189 -2.066 -0.294822 -1.27443 14.3355 -0.0925087 4.90691 0.0105479 3.00718 43.8376 -3.32546 15.1 -2.48667 8.07031 -59.3604 -7.33325 -18.9733 -4.44823 -12.1705 84.5959 -0.222527 27.7602 0.342109 16.7775 -87.2005 -3.24222 -28.3915 -1.10627 -2.79334 -1.08932 -8.91757 456.964 -1.8409 155.079 -0.682186 0.367814 -0.610667 53.5111 -1248.92 60.3256 -427.435 19.0205 44.2172 19.8551 -148.784 -1701.72 -150.07 -553.718 -52.9156 -92.2385 -49.4492 -174.328 -1048.41 -1727.37 -0.345039 0.334689 -1.1282 -1.50408 -1.21347 1.15212 -6.24075 -0.340438 -1.99864 -0.286545 -1.23298 14.1101 -0.0898213 4.82829 0.0104172 2.95833 42.7644 -3.23279 14.7294 -2.41707 7.8763 -57.5841 -7.12849 -18.4032 -4.32373 -11.806 82.7035 -0.216327 27.1416 0.333341 16.4031 -84.5165 -3.15196 -27.5147 -1.07548 -2.71498 -1.05898 -8.63984 447.965 -1.78725 152.004 -0.66239 0.361067 -0.592846 52.4365 -1217.04 58.6436 -416.515 18.4898 42.9785 19.3013 -144.978 -1652.12 -145.883 -537.548 -51.4391 -89.6598 -48.0687 -169.214 -1016.98 -1665.85 0.365624 -0.343484 1.17905 1.59327 1.21537 -1.18789 6.5806 0.365357 2.21912 0.230624 1.33517 -14.6576 -0.198678 -4.96067 -0.178388 -2.93529 -44.8345 3.21444 -14.6243 2.41091 -7.9004 60.8527 5.89494 18.6815 3.49898 12.0212 -83.2859 -0.0467316 -27.6217 -0.657061 -16.7895 88.9728 3.38073 29.9711 1.20654 2.21693 1.17831 10.167 -467.229 -4.33742 -157.364 -1.48505 -3.93067 -1.43046 -53.4939 1277.32 -58.1542 421.606 -17.6961 -42.7112 -18.2393 137.554 1744.51 122.819 552.939 42.7464 74.2703 39.4475 163.629 1069.72 1759.97 0.352051 -0.342197 1.15385 1.54192 1.19503 -1.15911 6.36759 0.355185 2.14733 0.224116 1.29192 -14.4268 -0.193334 -4.88173 -0.173629 -2.88912 -43.7366 3.1248 -14.2678 2.34339 -7.71167 59.0324 5.72983 18.1184 3.40064 11.6603 -81.4387 -0.0455029 -27.01 -0.639617 -16.4166 86.2342 3.28663 29.0488 1.17298 2.15445 1.14552 9.8542 -458.021 -4.22066 -154.251 -1.44506 -3.82568 -1.39198 -52.428 1244.71 -56.5318 410.865 -17.2018 -41.5137 -17.73 134.064 1693.67 119.383 536.772 41.5502 72.1867 38.3427 158.804 1037.65 1697.27 0.0213329 0.0360197 0.0472257 -0.395396 -0.0113242 0.370194 0.396364 0.0801545 0.12509 0.111904 0.0683861 1.59129 0.0153518 0.571909 0.181163 0.355319 -1.74215 -0.692947 -0.477192 -0.539532 -0.091705 -15.0678 -0.965 -4.64905 -0.269405 -2.77209 0.938573 1.27819 0.227689 3.02382 0.138848 5.41513 0.728341 1.74675 0.238639 1.01796 0.252557 0.535645 51.2958 0.339476 17.9822 0.14232 3.85872 0.156564 6.5729 49.1246 13.2622 14.4819 4.14757 10.3571 4.38375 3.6223 -431.637 -20.9482 -137.251 -6.7727 -6.97221 -6.55899 -41.138 65.444 312.94 0.0232541 0.0409264 0.0406411 -0.379167 -0.0205183 0.362862 0.408068 0.0780077 0.129248 0.108921 0.0711161 1.67252 0.0150272 0.597869 0.176282 0.370604 -1.59382 -0.673153 -0.430154 -0.523926 -0.0680888 -14.5504 -0.936603 -4.4865 -0.260681 -2.67452 1.23751 1.24296 0.329772 2.94088 0.200119 5.46995 0.708829 1.7672 0.232248 0.990814 0.245791 0.544136 52.5344 0.33221 18.3713 0.139108 3.75475 0.152957 6.68701 45.8659 12.8835 13.4393 4.02881 10.0576 4.25846 3.3024 -417.782 -20.3363 -132.808 -6.57375 -6.75516 -6.36627 -39.7797 65.4806 314.489 0.00322002 0.0086398 -0.011455 -0.037158 0.190641 -0.0815976 0.0604541 0.0208802 0.0201303 0.0485362 0.0114611 0.379512 -0.145782 0.114139 -0.043743 0.0481632 0.44535 -0.499728 0.129446 -0.871306 0.0703712 -1.41027 1.73831 -0.453261 1.2063 -0.280389 -12.9943 0.00944365 -4.17865 -0.0375409 -2.39346 0.828668 0.189171 0.276824 0.0751479 0.439147 0.0700297 0.0905236 12.2115 -3.08851 3.80918 -1.07013 -0.923797 -1.05508 1.0943 -12.7804 9.4573 -3.91883 3.11635 16.5091 2.99579 -1.0634 -40.3439 33.0025 -13.1741 11.3556 22.8939 11.5474 -4.17326 10.0311 59.1366 0.00364695 0.00961402 -0.0122243 -0.0350395 0.183427 -0.0787536 0.0634388 0.0203174 0.0211388 0.0472184 0.0120936 0.394757 -0.141739 0.119568 -0.0425117 0.0519903 0.453666 -0.4858 0.132835 -0.847117 0.0727627 -1.35046 1.69071 -0.433712 1.17328 -0.26832 -12.569 0.00919207 -4.04108 -0.0364034 -2.31404 0.847775 0.184071 0.283294 0.0731142 0.427223 0.068139 0.0928083 12.42 -3.00285 3.886 -1.04045 -0.897792 -1.02582 1.12483 -12.8188 9.19371 -3.94284 3.02947 16.0507 2.91224 -1.07925 -38.831 32.0988 -12.6759 11.0447 22.2673 11.2312 -4.01225 10.133 59.5977 0.0226435 0.0381743 0.049692 -0.420316 -0.00323797 0.391538 0.420699 0.0310363 0.127723 0.0217451 0.0728956 1.68649 0.221734 0.550033 0.223352 0.32511 -1.83274 -0.534582 -0.633233 -0.342249 -0.249963 -16.0176 -0.0925423 -5.01339 0.136959 -2.96897 0.395852 -1.0655 -0.0042808 -0.277501 -0.0917909 5.74752 0.285572 1.80844 0.0892729 0.205161 0.0775044 0.526157 54.3647 4.71735 17.8684 1.58672 4.75447 1.56764 5.78914 51.6751 10.2616 17.7248 3.81095 6.61799 3.85042 6.28894 -458.846 -4.4249 -147.266 0.141118 0.682361 -0.808465 -45.1225 69.4607 331.943 0.0246791 0.0433757 0.0427224 -0.403079 -0.0132257 0.38379 0.43309 0.0302487 0.132266 0.0212557 0.0757782 1.7726 0.215721 0.579103 0.217314 0.342734 -1.67589 -0.519117 -0.579857 -0.332044 -0.220714 -15.4678 -0.0881127 -4.83874 0.134548 -2.8647 0.729258 -1.03605 0.110706 -0.26932 -0.020249 5.80542 0.278313 1.83131 0.0870151 0.200498 0.0755807 0.536307 55.6779 4.58941 18.3138 1.5437 4.62593 1.52514 5.94261 48.2318 9.96484 16.5541 3.70121 6.42092 3.73959 5.88226 -444.124 -4.26694 -142.508 0.150017 0.689685 -0.773713 -43.6408 69.497 333.579 -0.0902012 -0.125971 -0.47698 0.996609 0.256389 -0.22241 -1.65637 0.0759261 -0.544324 0.070099 -0.340706 -5.50346 0.014143 -1.98895 0.0489315 -1.2404 17.9808 1.12737 5.99483 0.709088 3.0466 37.9788 -2.73598 12.0698 -1.81006 7.72508 -17.9371 -0.292379 -5.61413 0.348841 -3.3273 -22.5437 0.663134 -7.46544 0.22882 0.597317 0.20639 -2.43949 -176.778 0.25241 -62.2151 0.0764146 0.981165 0.0876093 -22.8962 -510.78 -22.5402 -171.046 -8.39604 -14.6754 -7.89681 -57.2779 1087.95 -46.0136 352.668 -13.4809 -30.0163 -14.1797 110.266 -271.939 -1205.92 -0.0940474 -0.13739 -0.450487 0.955682 0.273311 -0.22355 -1.66781 0.0736673 -0.548514 0.0679014 -0.342959 -5.66748 0.0135027 -2.03943 0.0472836 -1.26951 17.2316 1.09456 5.74392 0.687708 2.90931 36.6741 -2.66495 11.6503 -1.76337 7.45871 -18.2621 -0.284421 -5.73275 0.337967 -3.39982 -22.4372 0.643358 -7.43273 0.222016 0.578459 0.200184 -2.43092 -178.599 0.240142 -62.7329 0.072501 0.947778 0.0833897 -23.0103 -491.882 -21.886 -164.703 -8.15346 -14.236 -7.66799 -55.1422 1053.02 -44.8293 341.283 -13.1394 -29.2503 -13.818 106.66 -269.086 -1198.35 0.10161 0.137564 0.610569 -1.03276 -1.13982 0.522475 1.862 -0.118045 0.601969 -0.108262 0.375613 5.99404 0.014792 1.94051 -0.104899 1.10137 -23.0536 -1.40543 -8.01479 -1.01744 -4.48024 -39.3619 2.92246 -12.4551 1.67643 -8.24232 78.3071 0.227745 25.8054 -2.30372 15.2201 25.3253 -1.04043 8.29689 -0.326171 -0.937311 -0.329881 2.63581 192.372 0.365363 62.9189 0.0959822 -2.16325 0.0907197 20.1529 655.234 28.1425 225.66 9.91892 20.8741 9.89172 80.1087 -1127.62 49.3488 -364.493 14.2436 27.2936 14.9317 -113.178 305.39 1338.24 0.105097 0.148557 0.580484 -0.990926 -1.1322 0.515283 1.86737 -0.114625 0.604433 -0.105013 0.376821 6.14231 0.0146321 1.99159 -0.101709 1.13387 -22.1662 -1.36496 -7.70874 -0.987564 -4.30376 -38.0209 2.84626 -12.0256 1.63341 -7.96205 76.9606 0.221571 25.365 -2.23891 14.9633 25.1384 -1.01025 8.24002 -0.316685 -0.909088 -0.32027 2.62141 193.716 0.360547 63.4017 0.0951261 -2.09729 0.090006 20.3374 632.384 27.3339 217.822 9.63438 20.2639 9.60793 77.347 -1091.63 48.0719 -352.794 13.8808 26.6023 14.5491 -109.495 301.581 1326.84 -0.0842224 -0.117841 -0.436065 0.951668 0.0220318 -0.0929219 -1.54719 0.0845829 -0.52501 0.0452776 -0.290924 -5.15135 -0.0444337 -1.71355 0.03399 -1.03115 16.4333 1.14526 5.49883 0.842852 2.61784 36.2662 -4.2887 12.5363 -2.51021 7.79928 -1.90253 -0.107077 -0.36893 0.256764 -0.0634794 -21.0604 0.742655 -7.1237 0.236985 0.375702 0.2539 -2.44284 -165.499 -0.986891 -55.1031 -0.285451 0.66787 -0.344246 -18.3302 -466.769 -22.7816 -156.686 -8.07763 -17.1098 -8.14277 -52.7426 1038.89 -75.9845 356.091 -25.0971 -43.6097 -25.0834 125.242 -254.063 -1127.57 -0.087947 -0.12881 -0.411305 0.912589 0.0443345 -0.0973051 -1.55906 0.0820926 -0.528864 0.0437768 -0.294024 -5.31079 -0.0434463 -1.76686 0.0327679 -1.06316 15.7382 1.11204 5.26547 0.817863 2.49479 35.0204 -4.17463 12.1078 -2.44406 7.53328 -2.63288 -0.104228 -0.619909 0.248487 -0.218622 -20.9715 0.720751 -7.09257 0.229978 0.363067 0.246405 -2.43152 -167.329 -0.964723 -55.7161 -0.279298 0.643414 -0.336468 -18.5365 -449.302 -22.1221 -150.813 -7.84432 -16.6048 -7.90766 -50.7572 1005.54 -73.9694 344.686 -24.4337 -42.4658 -24.4196 121.248 -251.493 -1120.99 0.0121361 0.010405 0.0909736 -0.170743 0.0534003 -0.0358629 0.221724 -0.0985509 0.0577714 -0.0991672 0.0177866 0.456634 -0.0050269 0.186402 -0.0214683 0.115358 -3.44167 0.272699 -1.24414 0.441409 -0.6847 -6.51656 1.82276 -1.88344 1.00548 -1.12492 -3.60963 -0.561242 -1.2888 0.380099 -0.92601 3.01271 -0.886118 0.861499 -0.297076 -0.889912 -0.321279 0.192604 14.6889 -0.102651 5.62252 -0.0473256 -0.450593 -0.0380023 2.35546 97.8842 -4.95782 34.6144 -1.63469 -8.14598 -1.55393 12.8459 -186.769 33.7679 -56.9584 12.8001 18.4352 12.4433 -15.3173 36.3116 138.135 0.0124061 0.0115398 0.0871906 -0.16475 0.0496359 -0.0341787 0.221062 -0.0958159 0.0580112 -0.0964057 0.0184084 0.474191 -0.00486432 0.191318 -0.0208475 0.118221 -3.32255 0.265337 -1.20165 0.429403 -0.660726 -6.31224 1.77289 -1.82321 0.978046 -1.0888 -3.43175 -0.545745 -1.22713 0.36973 -0.88477 2.9788 -0.861526 0.85427 -0.288832 -0.86513 -0.312365 0.192897 14.9231 -0.0993124 5.68071 -0.0458474 -0.437557 -0.0367817 2.36167 94.7247 -4.8241 33.5043 -1.59062 -7.92449 -1.51209 12.4385 -181.147 32.8443 -55.2288 12.4499 17.9324 12.1027 -14.8408 35.7537 136.777 -0.0580962 -0.0377374 -0.508266 -0.431621 0.488029 0.575412 -1.04317 -0.138479 -0.383266 0.0559207 -0.229028 -1.57311 0.535969 -0.544775 0.410442 -0.364572 19.319 -1.85418 6.4678 0.36717 4.3931 -16.4822 9.55454 -5.06776 5.19996 -2.9021 -33.2798 0.727773 -10.8655 0.790135 -6.51054 -14.0931 -1.26263 -5.03138 -0.487261 0.482871 -0.433185 -1.90741 -49.7523 11.3541 -17.0205 3.90322 8.68937 3.87538 -5.96339 -550.313 33.9638 -184.798 11.5885 -8.28603 11.4086 -62.8932 -472.477 179.938 -149.905 62.6981 97.4232 60.4976 -44.5987 -169.374 -594.985 -0.0554019 -0.0341306 -0.496538 -0.417398 0.47043 0.560788 -1.00454 -0.13463 -0.369381 0.054423 -0.220701 -1.4753 0.521223 -0.511594 0.399168 -0.343603 18.8296 -1.80272 6.30406 0.357351 4.28104 -15.9831 9.29167 -4.91303 5.05704 -2.81285 -32.2203 0.707711 -10.5186 0.768547 -6.30258 -13.6154 -1.22754 -4.8627 -0.473732 0.469956 -0.421144 -1.84466 -47.2255 11.0417 -16.1659 3.79583 8.45069 3.76876 -5.67037 -535.955 33.021 -179.978 11.2669 -8.06333 11.0919 -61.2535 -458.594 174.988 -145.484 60.9733 94.7457 58.8334 -43.271 -163.9 -574.14 -0.00769187 -0.00659642 -0.0574729 0.107896 -0.0339589 0.0230285 -0.140512 -0.0322645 -0.0267987 -0.0968127 -0.00336938 -0.289396 -0.255648 -0.0975984 -0.444088 -0.0551903 2.17434 0.161491 0.840476 0.551184 0.495048 4.11799 -0.223195 1.12606 0.0781014 0.543537 2.29581 0.443774 0.912887 0.303182 0.631285 -1.90915 -0.292895 -0.457409 -0.0837664 -0.876297 -0.0737613 -0.0283855 -9.3082 -5.42441 -3.12746 -1.818 -9.42138 -1.85194 -1.05656 -61.8406 -3.20387 -22.9024 -1.24965 -10.6106 -1.47581 -9.17528 118.025 -3.58358 34.7675 -3.06825 1.99178 -2.59709 8.28611 -23.0102 -87.5328 -0.00785924 -0.0073069 -0.0550882 0.104114 -0.0315839 0.021957 -0.140059 -0.031384 -0.0272103 -0.0941571 -0.00397475 -0.300339 -0.248609 -0.101219 -0.431852 -0.0574624 2.09918 0.156933 0.812162 0.535867 0.478198 3.98898 -0.217304 1.08981 0.0757511 0.525351 2.18332 0.431522 0.871306 0.294742 0.604019 -1.88736 -0.284901 -0.455171 -0.0814843 -0.85226 -0.0717566 -0.0311222 -9.4528 -5.27505 -3.17507 -1.76795 -9.16179 -1.80095 -1.0721 -59.8464 -3.11353 -22.1732 -1.21451 -10.3158 -1.43444 -8.88884 114.474 -3.48981 33.7091 -2.98541 1.93309 -2.5272 8.02371 -22.6539 -86.6578 0.0789962 0.0996675 0.450338 -0.734557 0.263986 -0.238512 1.44668 -0.0502414 0.457017 -0.0384808 0.261415 4.34611 -0.0223288 1.59033 0.0263282 0.98828 -17.0026 -0.520341 -6.10132 -0.386414 -3.269 -27.9921 2.21862 -8.8295 1.30968 -5.43602 -17.7328 -0.330438 -6.53648 0.168825 -4.06924 19.6724 -0.434242 6.34853 -0.161664 -0.316608 -0.130565 1.96533 139.518 -0.436081 49.5202 -0.132792 0.602992 -0.154822 18.4846 483.243 10.9567 170.038 4.17137 8.48576 3.97829 62.6776 -801.863 37.7777 -258.66 11.5427 21.6566 11.6761 -79.9234 237.199 1014.03 0.0815055 0.107941 0.428044 -0.70435 0.23894 -0.226545 1.44906 -0.0487338 0.458625 -0.0372241 0.262827 4.45999 -0.0215276 1.62443 0.025822 1.00788 -16.3462 -0.504724 -5.86969 -0.374408 -3.1394 -27.0297 2.1607 -8.52185 1.27595 -5.24664 -16.6366 -0.321238 -6.15365 0.16509 -3.83532 19.5111 -0.421166 6.30161 -0.156841 -0.306113 -0.126583 1.95458 140.627 -0.420123 49.8077 -0.127792 0.591026 -0.149216 18.5266 466.353 10.6305 164.145 4.04819 8.22612 3.86043 60.5372 -776.104 36.7985 -250.299 11.2467 21.1051 11.3759 -77.3011 234.096 1005.08 0.120274 0.146307 0.788356 -0.902041 -1.33034 0.372217 2.19635 0.0021668 0.653242 -0.0378936 0.373618 6.35165 -0.0124604 1.96539 0.0706835 1.25694 -29.8141 -0.457353 -10.7413 -0.432023 -6.18327 -34.3743 -0.760335 -11.3705 -0.221195 -6.93877 91.2927 -0.876415 29.6635 -0.828061 17.5214 29.8386 0.0482848 9.26269 0.00152165 -0.295621 0.0211454 2.6214 203.609 -0.209726 64.6648 -0.0769416 1.56401 -0.10687 19.4262 847.837 10.5772 299.13 4.00261 10.2218 4.36161 111.312 -984.686 -20.2358 -327.726 -8.34121 -8.38411 -7.71635 -108.666 359.611 1516.65 0.122723 0.155829 0.754466 -0.864927 -1.31548 0.368571 2.18777 0.00225615 0.652704 -0.0366082 0.373918 6.46395 -0.011889 2.00708 0.0690041 1.27991 -28.761 -0.443184 -10.3671 -0.41845 -5.9642 -33.1921 -0.735288 -10.978 -0.212126 -6.69887 89.52 -0.852131 29.094 -0.804075 17.1875 29.4846 0.0482978 9.16485 0.00192531 -0.285301 0.0210277 2.60254 204.089 -0.199111 64.9148 -0.0731753 1.5266 -0.102281 19.5691 820.069 10.256 289.399 3.88223 9.90838 4.23131 107.735 -953.047 -19.5996 -317.177 -8.08331 -8.09607 -7.47645 -105.155 353.922 1498.2 -0.113044 -0.142562 -0.680369 0.925262 0.738443 -0.257058 -2.06761 -0.00812176 -0.593652 0.0455919 -0.330933 -6.20228 0.00629987 -2.01383 0.17533 -1.13068 25.7067 0.414499 9.28472 0.569732 5.37682 35.2545 -1.23099 11.1641 -0.999818 6.95644 -50.8674 0.0582038 -16.8139 1.07226 -9.89106 -28.1043 -0.100362 -8.53255 -0.0169804 0.367708 -0.0297143 -2.29139 -198.957 0.0802444 -65.1971 0.0694671 3.65495 0.0371413 -21.0022 -730.808 -9.50111 -258.284 -3.41993 -12.5559 -3.58493 -95.8932 1009.86 -17.6918 326.59 -7.36586 -14.855 -6.20558 101.744 -338.798 -1447.36 -0.116066 -0.153068 -0.648671 0.886714 0.741331 -0.257019 -2.06596 -0.00805647 -0.595894 0.0440785 -0.3331 -6.33738 0.00588362 -2.0604 0.170204 -1.16088 24.752 0.401412 8.94564 0.552252 5.17686 34.0329 -1.20135 10.7722 -0.975387 6.7129 -50.2588 0.0564906 -16.6151 1.04147 -9.77744 -27.8286 -0.099025 -8.4651 -0.0169864 0.355258 -0.0293904 -2.28511 -199.962 0.072889 -65.5645 0.0658003 3.54798 0.0343693 -21.1458 -705.985 -9.20763 -249.584 -3.31498 -12.1761 -3.47543 -92.709 977.233 -17.2864 315.975 -7.19215 -14.5054 -6.06308 98.3906 -333.958 -1432.34 -0.0195132 -0.0337447 -0.031528 0.338785 -0.0373773 -0.32612 -0.362742 0.0741278 -0.118094 0.0578592 -0.0680387 -1.49041 -3.31914e-05 -0.532547 -0.0022753 -0.332727 1.14967 -0.737759 0.289194 -0.825799 0.0460448 12.9067 -0.829697 4.17958 -0.261647 2.63685 2.40099 1.23671 0.595394 -1.77195 0.223817 -4.95661 0.663873 -1.63146 0.22062 0.514179 0.235535 -0.530107 -48.0404 -0.0137105 -16.7751 0.00681628 -0.0637388 -0.00212894 -6.09527 -32.2872 13.9346 -9.02454 4.34692 15.6012 4.29118 -1.83895 369.691 -13.7241 121.325 -4.83829 -3.44284 -4.53215 39.1466 -59.9075 -289.253 -0.0213116 -0.0383075 -0.0257405 0.324484 -0.0274945 -0.319805 -0.373813 0.0720219 -0.121921 0.0561655 -0.0704601 -1.56581 -0.000124509 -0.556717 -0.00232231 -0.346906 1.0246 -0.718029 0.249678 -0.803682 0.0251417 12.4558 -0.80845 4.03234 -0.255629 2.54446 2.03229 1.20254 0.478068 -1.72351 0.157026 -5.01 0.64501 -1.65037 0.214352 0.499115 0.228847 -0.537148 -49.186 -0.0152883 -17.1365 0.00596237 -0.0643086 -0.00273496 -6.2022 -29.6243 13.562 -8.17686 4.231 15.1834 4.1768 -1.58342 357.679 -13.3769 117.368 -4.71603 -3.37081 -4.41803 37.8587 -59.9699 -290.753 -0.00307878 -0.00532096 -0.00571786 0.0545569 -0.000132506 -0.0530153 -0.057198 -0.0266072 -0.004656 -0.061399 -0.00179456 -0.234824 0.15925 -0.0697847 -0.0386951 -0.024581 0.209774 0.498101 0.0683106 0.747623 0.0581954 2.07876 1.38283 0.412169 0.737051 0.344227 -0.0146339 -0.464756 0.17031 -0.527672 0.185144 -0.781416 -0.240783 -0.131222 -0.0914469 -0.555099 -0.093651 0.0418145 -7.56716 3.37538 -2.3429 1.15969 -0.8231 1.12674 -0.665073 -5.90384 -9.46842 -1.94596 -3.26909 -14.206 -2.68518 -0.66706 59.5458 26.7833 14.5517 8.48929 14.3431 8.51482 1.22231 -9.44357 -45.5794 -0.00335484 -0.00602289 -0.00480039 0.0522863 0.00123859 -0.0519671 -0.0588764 -0.0258824 -0.00562217 -0.0597198 -0.00240916 -0.246346 0.154841 -0.0738633 -0.0376444 -0.0275116 0.189564 0.48426 0.0615537 0.72689 0.0535566 2.00677 1.34442 0.395867 0.716527 0.331697 -0.060955 -0.451938 0.150023 -0.513183 0.170671 -0.789232 -0.234223 -0.137476 -0.0889515 -0.539918 -0.0910961 0.0373133 -7.74012 3.28194 -2.40559 1.12759 -0.800748 1.09554 -0.689223 -5.46718 -9.20532 -1.79978 -3.17826 -13.812 -2.61046 -0.617017 57.623 26.0394 14.056 8.25331 13.9438 8.27818 1.15648 -9.44801 -45.7866 -0.0059544 -0.0166324 0.0256229 0.0508206 -0.32264 0.139384 -0.111803 -0.0180414 -0.0357379 -0.0335964 -0.0142907 -0.729673 -0.198288 -0.231249 -0.250293 -0.115696 -0.992176 0.644017 -0.323504 0.669631 -0.286223 1.92366 0.0823291 0.691282 -0.321604 0.49269 21.9861 0.0449666 7.23728 -0.0846313 4.33846 -1.53258 -0.164252 -0.498524 -0.0465246 -0.305486 -0.0399609 -0.160014 -23.4692 -4.2117 -7.57086 -1.41742 -5.31585 -1.41532 -2.3593 28.4357 -12.1609 9.38471 -4.56771 -12.6428 -4.65852 3.14297 54.9807 1.89082 19.3492 1.78243 -5.9179 1.87204 7.14541 -18.5523 -111.635 -0.00674655 -0.0184221 0.0269286 0.0473912 -0.310114 0.134439 -0.117346 -0.0175683 -0.0376519 -0.0327091 -0.0156559 -0.757229 -0.192854 -0.240776 -0.243432 -0.122065 -1.00301 0.625989 -0.327486 0.650879 -0.286361 1.83182 0.0793829 0.659149 -0.313222 0.471062 21.2556 0.0437091 6.99628 -0.0824845 4.19394 -1.56812 -0.159943 -0.51093 -0.0453147 -0.297415 -0.0389355 -0.164467 -23.833 -4.09628 -7.69932 -1.37858 -5.17013 -1.37654 -2.4068 28.3764 -11.8204 9.37078 -4.44002 -12.2888 -4.52832 3.14006 52.7226 1.82575 18.5656 1.72864 -5.76401 1.81592 6.8632 -18.7426 -112.435 -0.158483 -0.133686 -1.04952 0.329399 0.688969 0.401175 -2.87753 0.0843852 -0.988392 0.129533 -0.589426 -5.77122 0.243531 -2.13178 0.265634 -1.413 39.7656 1.52646 13.0932 0.743522 7.11584 12.5139 2.03096 4.74844 1.31324 2.98882 -47.3448 0.536084 -16.2543 -0.230995 -10.1359 -39.0192 0.723792 -13.3064 0.224344 1.1083 0.234007 -4.63016 -184.665 5.11561 -65.9811 1.64967 5.575 1.72049 -24.9165 -1131.55 -31.5096 -375.802 -11.3386 -16.8146 -10.9936 -123.229 358.104 40.8986 130.828 15.4511 26.6161 14.3953 51.6993 -469.813 -1772.14 -0.158093 -0.139361 -1.01218 0.311868 0.685045 0.385531 -2.83406 0.0819537 -0.973197 0.125793 -0.580489 -5.81058 0.236654 -2.1392 0.258117 -1.41383 38.5092 1.48327 12.6782 0.721866 6.88602 12.0072 1.97211 4.56304 1.27495 2.87289 -46.5539 0.521222 -15.9777 -0.225406 -9.95955 -38.2667 0.702891 -13.0482 0.217846 1.07623 0.227228 -4.53933 -183.782 4.97112 -65.5654 1.60301 5.41719 1.67188 -24.6979 -1097.3 -30.6199 -364.412 -11.0189 -16.329 -10.6834 -119.479 345.137 39.7164 126.178 15.0056 25.8425 13.9795 49.9186 -459.773 -1739.41 -0.101345 -0.0851263 -0.652684 0.303834 -0.314156 0.652419 -1.84153 0.111008 -0.579968 0.0800783 -0.351622 -3.68307 0.0369163 -1.15444 0.0598681 -0.721144 24.722 1.4172 8.53678 0.63852 4.72219 11.5594 -1.97446 3.54823 -0.867074 1.9888 21.2815 0.14131 6.29382 -0.538522 3.61815 -24.9774 0.97742 -8.04359 0.296324 0.68382 0.304349 -2.45761 -117.935 0.751414 -37.7668 0.26081 1.23218 0.275729 -11.5479 -703.402 -28.4769 -241.142 -9.91917 -13.7993 -9.72434 -84.1834 330.951 -35.8372 104.881 -10.9941 -15.1829 -11.0652 30.881 -300.781 -1133.91 -0.101408 -0.0894999 -0.628657 0.289389 -0.294657 0.631133 -1.81651 0.107871 -0.572635 0.0777498 -0.34718 -3.72402 0.0357848 -1.17014 0.0580818 -0.72983 23.9257 1.37733 8.26264 0.620082 4.56787 11.1246 -1.922 3.41129 -0.844618 1.9099 20.3242 0.13736 5.99669 -0.524226 3.44414 -24.5209 0.949783 -7.89986 0.287927 0.663878 0.29572 -2.41631 -117.704 0.728286 -37.7333 0.252798 1.19533 0.267308 -11.5659 -681.825 -27.6766 -233.755 -9.64054 -13.403 -9.45108 -81.6099 319.603 -34.8868 101.24 -10.7045 -14.792 -10.7733 29.7746 -294.58 -1114.23 -0.170632 -0.136328 -1.18947 0.253152 1.16713 0.386869 -3.09406 0.134965 -0.945754 0.10526 -0.588166 -5.86854 0.245944 -1.92438 0.145487 -1.13634 45.0907 1.77715 15.3435 0.838687 8.7293 9.61036 0.0449854 2.89331 0.00689352 2.23418 -79.9835 -0.607979 -27.0163 -1.08992 -16.2849 -41.937 1.17731 -13.246 0.3442 0.884892 0.381602 -3.91644 -187.605 5.16609 -61.8744 1.791 3.02605 1.69378 -20.2038 -1283.29 -36.609 -435.632 -12.2005 -18.9842 -12.0324 -149.163 274.947 2.44722 86.0459 -1.34181 1.289 -0.161707 24.8486 -504.836 -1876.25 -0.169323 -0.140558 -1.14949 0.238963 1.1478 0.372289 -3.03935 0.131153 -0.929965 0.102215 -0.57819 -5.8761 0.239023 -1.92781 0.141313 -1.13897 43.7107 1.7272 14.8742 0.814572 8.45988 9.20743 0.041347 2.76706 0.00495558 2.14399 -78.2165 -0.591262 -26.4176 -1.06052 -15.9237 -41.0565 1.14403 -12.9735 0.33444 0.8592 0.370798 -3.83989 -186.023 5.0207 -61.3661 1.74061 2.93916 1.64607 -20.0465 -1245.3 -35.5815 -422.741 -11.8579 -18.4419 -11.6945 -144.75 264.727 2.33387 82.7843 -1.32114 1.22002 -0.173146 23.8607 -493.401 -1838.27 -0.616003 1.58157 0.682658 -2.48807 -4.09358 -0.866157 -11.0671 -0.899807 -4.11177 -0.882154 -2.65762 67.3433 -0.998163 22.3777 -0.414981 13.5547 -25.711 -6.39842 -7.02182 -3.65554 -3.58467 -94.9305 -15.0461 -30.3724 -13.5068 -21.053 280.421 -1.44347 95.1006 -0.479259 57.5925 -149.543 -8.25957 -53.7998 -2.78216 -8.18698 -2.9369 -20.6099 2145.11 -20.602 713.708 -6.9526 -8.12557 -6.88026 237.048 730.149 123.089 215.077 38.9693 71.1288 40.4246 53.9756 -2720.5 -303.428 -885.773 -114.234 -269.73 -110.374 -280.144 -1797.42 523.273 -0.588789 1.56195 0.642322 -2.39777 -4.01932 -0.830523 -10.6696 -0.874714 -3.96733 -0.857388 -2.5655 65.9945 -0.970217 21.9302 -0.40305 13.2828 -24.5935 -6.21912 -6.69019 -3.55174 -3.39992 -91.8971 -14.6237 -29.3948 -13.1289 -20.3863 274.006 -1.40346 92.9176 -0.464022 56.2683 -144.585 -8.02928 -52.0359 -2.7046 -7.95724 -2.85504 -19.9465 2096.72 -20.025 697.618 -6.75784 -7.89117 -6.68751 231.71 702.254 119.641 206.525 37.8764 69.1106 39.2916 51.5909 -2637.52 -294.918 -858.665 -111.033 -262.187 -107.281 -271.506 -1740.32 550.289 0.31951 -1.2273 -1.3762 2.81154 5.06228 -0.251239 5.71093 0.578453 1.90936 0.698716 1.17948 -52.3543 0.499216 -17.4317 0.158515 -10.1654 52.0116 3.29603 15.1546 2.94606 6.88691 107.269 16.5681 34.6629 10.9829 22.7954 -346.72 1.69192 -112.963 4.11397 -66.816 77.0349 5.29132 25.8012 1.98123 6.42069 1.92997 8.65994 -1668.67 10.1456 -555.929 3.36715 2.83574 3.36513 -185.108 -1478.76 -65.873 -453.699 -20.3561 -59.4482 -20.4853 -126.744 3074.05 334.575 1007.44 122.928 222.967 120.873 321.879 925.114 -1715.8 0.29897 -1.22099 -1.31355 2.70912 4.967 -0.257772 5.44759 0.562188 1.82113 0.678949 1.12537 -51.4942 0.484978 -17.1457 0.15359 -10.0021 50.1081 3.20193 14.5782 2.86141 6.59838 103.834 16.1027 33.5464 10.6738 22.0679 -338.671 1.64503 -110.352 3.99814 -65.2764 73.9553 5.14258 24.7686 1.92566 6.23913 1.87577 8.31228 -1635.02 9.85585 -544.724 3.2709 2.74581 3.26894 -181.38 -1429.06 -63.9956 -438.176 -19.7743 -57.7441 -19.8998 -122.219 2980.14 325.185 976.584 119.48 216.699 117.483 311.955 890.981 -1716.03 -0.0955165 -0.460971 -2.57675 -4.56952 -3.46016 6.5876 -1.65622 -0.00998665 -0.11181 -0.0677783 0.230238 -19.1822 0.712581 -6.27943 0.388397 -3.54142 98.1266 -4.95896 31.4718 -5.02768 17.8187 -174.431 10.6483 -54.5868 5.21706 -32.1388 237.426 1.86096 78.5548 4.63677 47.2257 -22.1084 -0.110635 -3.41791 0.14339 -0.644464 0.245692 1.60635 -606.303 14.9548 -199.714 4.94612 8.04931 4.92949 -65.0651 -2796.94 87.8553 -913.035 33.3999 88.7441 33.2973 -292.919 -4999.61 174.62 -1604.49 73.1162 78.6257 72.161 -490.593 -264.098 -2275.78 -0.078215 -0.413771 -2.53651 -4.41235 -3.42024 6.42267 -1.47822 -0.00933185 -0.064255 -0.0652982 0.250865 -17.9216 0.693498 -5.86224 0.378369 -3.29709 96.0048 -4.81819 30.8013 -4.88475 17.4502 -169.023 10.3648 -52.8803 5.08064 -31.1288 232.773 1.80987 77.0204 4.51172 46.303 -20.3049 -0.104161 -2.92244 0.140566 -0.62118 0.240097 1.69801 -574.064 14.5544 -189.03 4.81382 7.84181 4.79764 -61.5431 -2730.89 85.3563 -891.598 32.453 86.2157 32.3532 -286.122 -4850.29 170 -1556.39 71.1692 76.6004 70.2384 -475.752 -246.045 -2153.48 0.577909 -1.04615 0.1836 1.1863 1.565 1.09518 10.4167 0.119189 3.98931 0.364857 2.64696 -44.4283 0.88427 -14.5789 0.444856 -8.57605 -7.01402 -1.07562 -2.27773 -0.42425 -1.17169 45.3183 5.24646 18.0226 4.3903 12.7861 -107.091 1.10449 -36.1026 1.35855 -21.7804 140.909 1.20975 51.7651 0.458884 3.50772 0.528179 20.5726 -1413.95 18.3806 -466.532 6.17739 8.99018 6.11184 -152.383 200.134 20.869 65.8685 6.7674 8.53378 6.4753 21.0441 1299.26 107.84 490.397 43.5673 89.431 42.0342 203.454 1694.57 1065.56 0.559819 -1.02232 0.183044 1.14902 1.52993 1.0625 10.11 0.115845 3.87274 0.3547 2.56998 -43.3093 0.859786 -14.2122 0.43248 -8.36084 -6.90609 -1.04652 -2.2438 -0.413157 -1.15736 43.981 5.10018 17.496 4.26806 12.4153 -104.413 1.07398 -35.1989 1.32064 -21.235 136.846 1.17587 50.2781 0.446057 3.41013 0.513432 19.9851 -1377.21 17.8716 -454.415 6.00632 8.73998 5.94259 -148.431 196.236 20.3041 64.6 6.58436 8.30995 6.30032 20.6512 1261.75 104.836 476.306 42.3548 86.9423 40.8643 197.649 1646.24 1027.46 -0.484126 0.871728 -0.138106 -0.965062 -1.54363 -0.815384 -8.72745 -0.213557 -3.13425 -0.471408 -2.04652 37.015 -0.846399 12.4592 -0.590793 7.3783 5.27469 0.514368 2.32548 -0.0381756 1.47147 -36.8708 -4.18543 -14.6913 -3.58264 -10.3024 105.592 -0.939822 35.2517 -1.21732 21.3031 -118.063 -2.03923 -41.4947 -0.714883 -4.43385 -0.78621 -15.3288 1177.96 -17.6397 395.302 -5.87724 -12.1595 -5.86335 133.554 -150.492 -10.1029 -61.159 -3.57346 0.363661 -3.36605 -27.8786 -1057.11 -86.151 -399.538 -33.4917 -72.966 -32.7161 -166.308 -1419.85 -910.218 -0.46922 0.851312 -0.137551 -0.935153 -1.5069 -0.791107 -8.47267 -0.207624 -3.04307 -0.458336 -1.9872 36.0708 -0.822983 12.1411 -0.574419 7.19018 5.19096 0.50059 2.2822 -0.0366791 1.44387 -35.7907 -4.06885 -14.2648 -3.48299 -10.0051 102.879 -0.913862 34.3458 -1.18342 20.7554 -114.679 -1.9826 -40.3074 -0.695037 -4.31092 -0.764391 -14.8915 1147.09 -17.1517 384.94 -5.71463 -11.8225 -5.70112 130.051 -147.513 -9.83204 -59.8679 -3.47752 0.345215 -3.27584 -27.245 -1026.74 -83.753 -388.11 -32.5601 -70.9374 -31.8061 -161.581 -1379.54 -878.823 -0.653333 1.1931 -0.226366 -1.39284 -1.49559 -1.33257 -11.774 -0.48409 -4.42114 -0.470264 -2.95373 50.6813 -1.0869 16.8965 -0.495511 9.94803 8.65332 -1.64473 2.64399 -0.669713 1.15674 -53.2005 -5.98767 -20.733 -4.58016 -14.5417 102.398 -1.28653 34.4492 -1.30432 20.9005 -159.258 -4.519 -57.7129 -1.62416 -4.48674 -1.70297 -22.4611 1613.09 -22.6253 537.873 -7.48479 -10.0018 -7.55394 179.435 -246.961 30.6661 -78.1281 10.0306 12.1204 9.67395 -23.2527 -1525.16 -123.32 -567.555 -51.3238 -94.0151 -48.2074 -230.796 -1915.18 -1165.61 -0.63239 1.16704 -0.226256 -1.34823 -1.46536 -1.29245 -11.4228 -0.470657 -4.2903 -0.457167 -2.86687 49.4282 -1.05679 16.4788 -0.481701 9.70268 8.53104 -1.59856 2.61039 -0.650398 1.14932 -51.6143 -5.8204 -20.1211 -4.45228 -14.1159 99.95 -1.25098 33.6245 -1.26776 20.3995 -154.627 -4.39362 -56.0407 -1.57912 -4.36184 -1.65574 -21.8143 1571.66 -21.9986 524.06 -7.27743 -9.72294 -7.34468 174.827 -242.358 29.805 -76.7193 9.74884 11.7701 9.40199 -22.8667 -1480.82 -119.878 -551.133 -49.8936 -91.3923 -46.8635 -224.168 -1860.2 -1121.61 0.0277681 0.0190759 0.245361 0.200807 -0.246423 -0.27235 0.498717 0.38003 0.158816 0.0900278 0.090709 0.79659 -0.000193868 0.23588 -0.171417 0.148319 -9.32547 2.71378 -3.03006 0.991545 -2.03176 7.66837 -7.12239 2.36028 -2.60202 1.2678 16.8077 -2.08098 5.64049 -1.58588 3.5859 6.73809 3.43464 2.18533 1.12899 0.822456 1.16705 0.694856 25.2085 0.0024697 7.77586 0.0531137 -3.62765 0.0484986 2.18146 265.635 -50.9202 87.4549 -16.0382 -18.1874 -16.1976 28.4532 219.823 -134.901 69.7921 -49.102 -48.8199 -45.5986 20.8346 80.9835 288.124 0.0265055 0.0173826 0.239635 0.194214 -0.237744 -0.265405 0.480478 0.369531 0.152929 0.087523 0.0872929 0.74986 -0.000208109 0.221116 -0.166711 0.139264 -9.08798 2.63877 -2.95315 0.964043 -1.97987 7.43666 -6.92621 2.28837 -2.53048 1.22865 16.2797 -2.02356 5.46342 -1.54222 3.47408 6.51178 3.33975 2.11145 1.0978 0.799575 1.13481 0.67108 23.9881 0.00198606 7.38622 0.0515067 -3.52805 0.0470192 2.06283 258.682 -49.5126 85.1689 -15.5948 -17.6829 -15.7498 27.7116 213.373 -131.185 67.7367 -47.7495 -47.4777 -44.3427 20.2155 78.3846 278.16 0.00800672 0.00712262 0.0596104 -0.119588 0.0334274 -0.0196468 0.146449 0.0357026 0.0591881 0.118939 0.0302841 0.313135 -0.180627 0.0852811 0.11146 0.0475967 -2.25435 -0.153018 -0.722426 -0.550789 -0.407116 -4.56393 -2.56649 -1.65843 -1.36437 -0.949718 -2.25579 0.191128 -0.715094 0.265432 -0.465588 1.99065 0.32399 0.758983 0.128902 1.07602 0.137629 0.317363 10.0785 -3.82808 2.95523 -1.31895 2.36713 -1.2691 0.718288 64.1082 3.04806 20.9143 1.08062 10.6085 0.681344 6.69805 -130.803 -49.8273 -46.3786 -17.7804 -26.6384 -17.3984 -17.4236 23.9974 92.2508 0.00822157 0.00795063 0.0570485 -0.115365 0.0308543 -0.0186042 0.146339 0.0347287 0.0588763 0.115675 0.0302502 0.326224 -0.175625 0.0901757 0.108405 0.0506397 -2.17474 -0.148678 -0.696611 -0.535466 -0.392221 -4.42034 -2.49537 -1.60672 -1.3265 -0.919852 -2.13715 0.185862 -0.676546 0.258194 -0.441437 1.97118 0.315151 0.74996 0.125378 1.0465 0.133866 0.312647 10.2612 -3.72209 3.0274 -1.28243 2.30225 -1.23395 0.749773 62.0088 2.96173 20.2256 1.05006 10.3134 0.661792 6.47503 -126.856 -48.4466 -44.9852 -17.2877 -25.899 -16.9162 -16.9041 23.6551 91.4735 -0.0140504 -0.0125071 -0.105086 0.210737 -0.0582762 0.0335467 -0.256945 -0.0324011 -0.0754678 -0.0319334 -0.0170096 -0.54958 -0.255852 -0.1583 -0.330675 -0.0550119 3.97445 0.185962 1.33065 0.203892 0.709925 8.04279 -0.253759 2.56364 -0.0512941 1.39519 3.93304 0.457357 1.36213 -0.278941 0.850088 -3.49238 -0.295654 -1.07557 -0.0892825 -0.293483 -0.0694929 -0.298276 -17.6858 -5.43098 -5.36864 -1.82519 -7.01876 -1.78853 -1.444 -113.026 -3.78281 -37.9553 -1.49674 -4.1399 -1.51035 -12.7498 230.511 -3.5163 74.8691 -3.22416 -0.0070477 -2.69197 23.6333 -42.0996 -161.848 -0.014417 -0.0139354 -0.100599 0.203323 -0.053811 0.0317547 -0.25666 -0.0315265 -0.0756726 -0.0310836 -0.0179278 -0.572026 -0.248822 -0.166477 -0.321586 -0.0610344 3.83465 0.180628 1.28375 0.19805 0.683999 7.7903 -0.247289 2.4826 -0.0502666 1.35035 3.72689 0.444724 1.29198 -0.271393 0.807065 -3.4574 -0.287672 -1.06652 -0.0868772 -0.285668 -0.0676363 -0.297039 -17.9954 -5.28175 -5.48657 -1.77504 -6.82584 -1.7394 -1.49296 -109.335 -3.67458 -36.7147 -1.45414 -4.02156 -1.46737 -12.3318 223.566 -3.42944 72.6063 -3.13883 -0.0142682 -2.62122 22.9141 -41.4917 -160.443 -15 -0.0081527 -0.0192818 0.0719481 0.21424 -1.44672 0.632283 -0.148975 -0.0362647 -0.0647476 -0.0579504 -0.0486523 -0.844847 -0.0117724 -0.356722 -0.123508 -0.262875 -2.96022 0.416275 -1.08416 0.460348 -0.708591 8.76922 -0.462143 2.97511 -0.703006 2.00618 94.2672 -0.401099 29.8071 -0.624684 17.4033 -1.98664 -0.321845 -0.79556 -0.111262 -0.513949 -0.118499 -0.353754 -27.005 -0.247601 -10.5906 -0.078216 -2.60588 -0.0980793 -4.58074 90.6888 -8.2392 32.2384 -2.54476 -9.12959 -2.85964 12.1433 269.866 -8.0065 91.4701 -3.26602 -13.2069 -3.38302 31.4739 -23.3934 -133.529 -0.00924973 -0.0219182 0.0729939 0.205079 -1.40091 0.612935 -0.156413 -0.0353025 -0.0668167 -0.0564068 -0.0496428 -0.88787 -0.0114401 -0.36901 -0.120082 -0.2689 -2.93923 0.404035 -1.07446 0.446849 -0.701322 8.4576 -0.450143 2.86945 -0.684019 1.93612 91.4428 -0.389925 28.9105 -0.607437 16.8786 -2.0327 -0.313299 -0.807288 -0.108307 -0.500251 -0.115342 -0.355257 -27.6486 -0.240612 -10.7617 -0.0760085 -2.53358 -0.0953109 -4.60906 89.4014 -7.99666 31.7536 -2.46945 -8.86162 -2.77558 11.943 260.929 -7.802 88.4419 -3.1821 -12.8517 -3.29532 30.4323 -23.6291 -134.906 0.00419721 0.00888626 -0.0228679 -0.0965404 0.513877 -0.198402 0.0760704 0.0439611 0.0291783 0.083766 0.0331683 0.387595 -0.00386889 0.0804713 0.157805 0.0334817 0.943767 -0.794731 0.311271 -1.11575 -0.0344644 -3.95292 0.931654 -1.4063 0.74599 -0.680613 -33.4795 1.39102 -7.97889 1.62676 -3.70725 1.01179 0.387576 0.371275 0.13387 0.737762 0.140901 0.147619 12.3714 -0.0813322 3.10355 -0.0314216 3.32233 -0.0313685 0.367749 -28.9422 16.0993 -9.58828 5.651 22.6303 5.14826 -3.15359 -121.662 18.4672 -42.5762 6.32234 14.7673 6.90459 -15.7011 11.899 64.5451 0.00462139 0.00993596 -0.0234807 -0.0925419 0.49734 -0.19219 0.0786834 0.0427445 0.0299479 0.0814375 0.0331982 0.403996 -0.00375942 0.0873435 0.153372 0.0380362 0.94272 -0.77208 0.311038 -1.08402 -0.0282758 -3.81512 0.905762 -1.35773 0.72527 -0.655915 -32.4678 1.35178 -7.73123 1.58096 -3.58905 1.02499 0.376849 0.374772 0.130164 0.717253 0.136998 0.14815 12.597 -0.079031 3.20818 -0.0305327 3.229 -0.0304809 0.421861 -28.6458 15.6404 -9.49161 5.48994 21.9868 5.00146 -3.12287 -117.688 17.9542 -41.1918 6.14712 14.3574 6.71272 -15.1952 11.9294 64.8272 0.00793591 0.0181582 -0.0627844 -0.200338 1.28979 -0.54903 0.144684 0.0394285 0.0353492 0.0362136 0.0147947 0.794797 0.00649608 0.1754 -0.00537543 0.056158 2.58462 -0.612013 0.983173 -0.50254 0.622024 -8.20075 0.451701 -2.95116 1.10521 -1.89812 -84.0395 -0.132845 -26.2986 -0.280738 -15.529 1.92803 0.349493 0.530594 0.13031 0.323055 0.117691 0.0994441 25.3969 0.136648 6.59193 0.0467677 -0.104821 0.0347643 0.944827 -79.1964 12.2521 -28.8971 3.97119 10.0185 4.24669 -11.3241 -252.378 7.88827 -89.0122 3.45413 21.5486 3.23986 -32.9011 22.6953 127.563 0.00892973 0.0205643 -0.0638355 -0.191826 1.24882 -0.532157 0.151284 0.0383718 0.0379278 0.0352765 0.016547 0.833723 0.00631287 0.190969 -0.00516548 0.0669152 2.56908 -0.594282 0.974607 -0.487889 0.616151 -7.91046 0.439908 -2.84795 1.07479 -1.83222 -81.5173 -0.128945 -25.5056 -0.272434 -15.0601 1.96733 0.340121 0.546991 0.1268 0.314682 0.114542 0.107186 25.9701 0.132794 6.83727 0.0454486 -0.100638 0.0337847 1.06288 -78.1287 11.8969 -28.4716 3.85586 9.72619 4.12371 -11.1352 -244.043 7.68531 -86.09 3.3642 20.9563 3.15555 -31.8317 22.8768 128.685 -0.0728914 -0.0849744 -0.432942 0.557567 -0.382113 0.396059 -1.28431 0.126839 -0.484651 0.0741191 -0.27813 -3.60336 0.01037 -1.35489 0.0262911 -0.918345 17.5939 1.09648 5.88987 0.683035 3.29618 22.8781 -2.92151 8.89456 -1.6004 5.43743 24.8485 -0.128558 7.46176 -0.0907702 3.82261 -16.926 1.08255 -6.14607 0.345848 0.604758 0.356963 -2.38363 -113.97 0.217853 -41.263 0.0680111 0.516719 0.0728731 -15.8737 -536.799 -23.6792 -179.601 -8.44652 -15.3036 -8.02296 -60.2847 704.634 -56.1242 262.101 -19.3087 -29.6474 -18.901 106.443 -198.15 -847.595 -0.0719925 -0.0853551 -0.418017 0.539095 -0.367003 0.383572 -1.2582 0.1232 -0.474366 0.0719428 -0.272339 -3.56004 0.0100767 -1.33617 0.0254929 -0.90416 17.042 1.06508 5.70513 0.663305 3.19189 22.1759 -2.83989 8.62435 -1.55594 5.2721 24.0057 -0.125064 7.20341 -0.0885592 3.68584 -16.5371 1.05148 -6.00232 0.335911 0.58695 0.346708 -2.32634 -111.979 0.211691 -40.5084 0.0660872 0.500955 0.0708114 -15.5631 -520.516 -23.0016 -174.153 -8.20488 -14.8625 -7.79342 -58.4564 683.577 -54.5573 254.307 -18.7704 -28.8255 -18.3739 103.302 -193.335 -828.149 -0.136947 -0.155297 -0.909022 0.764594 1.38437 -0.229143 -2.40887 0.136133 -0.825771 0.135316 -0.487462 -6.56361 -0.00745488 -2.24281 0.259988 -1.36518 36.9688 1.56659 12.8648 0.845473 7.72514 31.3808 -0.947149 10.3916 -0.365487 6.63259 -90.3606 1.08638 -30.5979 1.11238 -18.9237 -31.7289 1.1376 -10.7913 0.4111 1.10195 0.381655 -3.75482 -207.371 -0.157142 -70.3507 -0.0524865 5.40146 -0.0782013 -24.1951 -1128.22 -34.7515 -387.425 -12.5321 -20.1568 -11.5491 -136.899 966.592 -14.1216 322.388 -6.33873 -3.08019 -4.95248 107.198 -371.343 -1572.97 -0.134345 -0.153948 -0.880396 0.740021 1.34996 -0.224084 -2.35193 0.132226 -0.806162 0.131403 -0.475947 -6.44205 -0.00724459 -2.2008 0.252582 -1.33946 35.8643 1.52186 12.4813 0.821114 7.49468 30.4331 -0.921396 10.0774 -0.355998 6.43241 -87.961 1.05553 -29.7853 1.08056 -18.4204 -30.93 1.10493 -10.519 0.399305 1.07003 0.370688 -3.65971 -202.855 -0.152709 -68.8122 -0.0510059 5.24756 -0.0759945 -23.6621 -1095.13 -33.7602 -376.071 -12.1747 -19.5777 -11.2196 -132.894 938.028 -13.7433 312.854 -6.16761 -3.01038 -4.82008 104.024 -361.707 -1533.44 -0.132232 -0.155029 -0.827258 0.803528 1.00005 -0.194839 -2.32838 0.115822 -0.707145 0.00961905 -0.407455 -6.56526 -0.00715134 -2.03069 -0.199265 -1.17096 33.6287 1.63353 11.1917 1.01944 6.62341 32.968 -1.15752 10.5407 -0.9128 6.41848 -65.3279 -2.12239 -22.78 -1.99735 -14.7697 -30.6794 0.961235 -9.63552 0.343138 0.00181019 0.341802 -2.80452 -207.559 -0.15076 -65.9415 -0.0501714 -4.25591 -0.0741798 -19.6548 -1026.14 -35.8535 -341.977 -13.1394 -23.4294 -12.1966 -113.969 1015.37 -18.175 330.922 -6.95145 -14.1004 -5.75935 105.359 -359.122 -1538.5 -0.130269 -0.154898 -0.799772 0.776674 0.978379 -0.191313 -2.27814 0.112466 -0.692371 0.00922191 -0.399101 -6.46909 -0.00694976 -2.00318 -0.193719 -1.15584 32.5949 1.58674 10.8475 0.989976 6.41922 31.9512 -1.12623 10.214 -0.88818 6.21926 -63.6968 -2.06264 -22.2089 -1.94145 -14.3963 -29.949 0.933342 -9.40894 0.333191 0.000659265 0.331887 -2.74063 -203.573 -0.14651 -64.7064 -0.0487571 -4.13744 -0.0720878 -19.3101 -995.442 -34.8275 -331.745 -12.7636 -22.754 -11.8476 -110.558 984.93 -17.6904 320.979 -6.7662 -13.726 -5.60715 102.178 -350.173 -1501.91 0.000252191 0.000592812 -0.000391469 -0.00524617 0.020618 -0.00895183 0.00454427 0.0480677 0.00547555 0.0792342 0.0159065 0.025613 0.0181249 -0.0170147 0.164059 -0.0294944 0.016572 -0.512227 0.0280093 -0.617051 -0.102944 -0.214877 1.06092 -0.19964 1.12468 -0.0377574 -1.34298 0.0677769 0.88065 0.134414 1.22383 0.0603297 0.421869 0.0548916 0.143099 0.695389 0.156695 0.0412587 0.815055 0.381133 -0.265347 0.120342 3.45011 0.150725 -0.42736 -0.512384 10.423 -0.628545 3.38364 12.5563 3.51716 -0.525141 -6.61415 21.7564 -4.84525 8.32906 23.0723 8.08854 -3.47746 0.708846 4.03376 0.000271733 0.000639973 -0.000442261 -0.0050355 0.0199364 -0.00866911 0.00464986 0.0467107 0.00539916 0.0769973 0.0155046 0.0262332 0.0176128 -0.0160846 0.159425 -0.0283908 0.0173626 -0.497744 0.0276385 -0.599606 -0.0997791 -0.207523 1.03097 -0.193565 1.09292 -0.0364219 -1.3018 0.065865 0.856858 0.130625 1.18991 0.0606781 0.40996 0.0540279 0.139059 0.675757 0.152272 0.0403239 0.820286 0.370364 -0.2484 0.116942 3.35265 0.146466 -0.412115 -0.523524 10.1283 -0.619346 3.28796 12.2013 3.41771 -0.513171 -6.40092 21.1421 -4.69944 8.09388 22.4208 7.86015 -3.37614 0.706831 4.02325 0.0378351 0.0637374 0.0860542 -0.691441 -0.0202752 0.628118 0.673789 0.0777927 0.250166 0.128296 0.14408 2.73705 -0.00538561 0.942817 0.25407 0.546118 -3.44967 -0.661553 -1.34022 -0.925817 -0.714934 -28.3525 -1.91028 -9.9298 -1.02792 -6.20223 1.45812 3.21492 0.327528 3.40448 0.117752 8.91119 0.698677 3.19894 0.239973 1.14987 0.256806 1.22469 86.9265 -0.113088 29.6466 -0.0432016 5.37039 -0.045335 10.3284 104.768 13.7272 38.826 5.08087 19.1127 4.39165 15.6066 -873.048 -44.0549 -302.299 -17.5618 -25.1115 -16.0305 -108.706 104.505 513.007 0.0389766 0.0672342 0.0784955 -0.666729 -0.0279174 0.612838 0.674147 0.0756988 0.24959 0.124827 0.143948 2.77111 -0.00523283 0.953426 0.246996 0.55309 -3.24785 -0.642064 -1.26748 -0.898838 -0.673494 -27.4451 -1.85454 -9.61326 -0.997417 -6.00471 1.6848 3.12434 0.408758 3.30896 0.169204 8.82958 0.679849 3.16552 0.233505 1.11875 0.24987 1.20923 86.8128 -0.10988 29.5922 -0.0419767 5.22086 -0.0440491 10.2993 99.6844 13.3231 37.0193 4.93164 18.556 4.26214 14.9278 -846.195 -42.7739 -293.018 -17.0517 -24.372 -15.5644 -105.381 103.045 507.088 0.0245704 0.04244 0.0591663 -0.426401 -0.142165 0.421267 0.437586 0.0829067 0.138965 0.0353198 0.073816 1.82168 0.00891706 0.515305 -0.0934199 0.276995 -2.37371 -0.568353 -0.662131 -0.340074 -0.304893 -17.4827 -1.92772 -6.66034 -0.598775 -4.18431 9.35995 -1.89791 4.05314 -1.33515 2.61402 5.78738 0.737905 1.87133 0.280477 0.325602 0.256843 0.582744 57.8468 0.187616 17.3696 0.0647841 -1.94596 0.0447128 4.46428 72.1104 11.7483 21.4299 3.73757 7.10773 4.25302 5.3729 -538.318 -42.5669 -197.436 -18.2084 -14.7637 -16.2053 -78.3682 67.8714 336.574 0.0253166 0.044693 0.0541535 -0.410981 -0.143501 0.410973 0.437861 0.080632 0.139269 0.0344236 0.0742969 1.8428 0.0086655 0.525017 -0.0907116 0.283766 -2.23865 -0.551775 -0.620699 -0.329932 -0.282439 -16.9194 -1.87211 -6.44871 -0.580903 -4.05157 9.27003 -1.84411 3.99757 -1.29699 2.57585 5.73475 0.71765 1.85558 0.272756 0.317295 0.249794 0.578756 57.7388 0.182323 17.3892 0.0629563 -1.88953 0.0434527 4.50933 68.6892 11.4058 20.3619 3.62827 6.89603 4.12932 5.06613 -521.684 -41.3406 -191.376 -17.6848 -14.327 -15.7389 -75.9885 66.9267 332.653 0.0453372 0.0794228 0.0908451 -0.853828 0.748993 0.076265 0.808156 -0.085709 0.308729 -0.0988852 0.214956 3.41231 -0.0109015 1.23151 -0.104016 0.798207 -3.63006 -0.0890018 -1.0679 -0.0751488 -0.405662 -35.0089 3.33397 -12.964 2.2349 -9.06344 -48.6728 0.0303326 -16.4664 -1.05662 -10.0522 10.6916 -0.732706 3.91409 -0.229812 -0.838634 -0.240803 1.53797 108.39 -0.229037 38.146 -0.0719049 -2.15261 -0.0803196 14.0377 110.126 2.08806 33.8478 0.532342 1.81392 0.664946 9.28275 -1077.99 62.5393 -387.702 21.9716 40.9736 21.8145 -149 125.403 625.609 0.0468769 0.0839386 0.0817358 -0.823099 0.717347 0.0772594 0.81007 -0.0831543 0.30829 -0.0958917 0.213908 3.45804 -0.0105927 1.24424 -0.100943 0.804239 -3.39435 -0.0854704 -0.99323 -0.0719802 -0.367099 -33.8841 3.24201 -12.5518 2.17362 -8.77893 -46.9557 0.0298135 -15.8857 -1.02591 -9.69831 10.6066 -0.710837 3.87619 -0.222919 -0.813188 -0.233591 1.51894 108.316 -0.222549 38.0676 -0.0698678 -2.08896 -0.0780438 13.9762 104.305 2.00837 31.9858 0.510077 1.7414 0.639235 8.71703 -1044.75 60.8184 -375.804 21.3685 39.8542 21.2149 -144.466 123.765 618.876 -0.0460474 -0.080426 -0.101495 0.857959 -0.591302 -0.161961 -0.82033 0.0920419 -0.297511 0.131086 -0.215357 -3.45284 0.00426562 -1.02224 0.132519 -0.568763 4.06509 -0.122625 1.65675 -0.517434 1.16362 35.1802 -3.036 12.8982 -2.17568 8.9742 38.3929 0.289223 12.4818 0.620341 7.66593 -10.8505 0.787993 -3.83311 0.250013 1.12075 0.250299 -1.42987 -109.65 0.0894949 -33.8821 0.0248557 2.75158 0.0277803 -9.58318 -123.422 2.18486 -47.3161 0.811545 10.2109 0.833565 -20 1083.29 -56.3893 386.952 -19.6379 -39.7326 -19.3946 147.575 -127.255 -633.984 -0.0475019 -0.0847574 -0.0922357 0.827265 -0.564354 -0.160461 -0.821329 0.0893114 -0.297197 0.127187 -0.214182 -3.49415 0.00414433 -1.03979 0.128643 -0.580618 3.82016 -0.120154 1.56647 -0.503835 1.10426 34.0536 -2.95241 12.4889 -2.11602 8.69287 36.9741 0.280721 12.0163 0.601973 7.38104 -10.7561 0.764588 -3.79582 0.242558 1.08737 0.242827 -1.41334 -109.472 0.0869502 -33.9012 0.0241482 2.67107 0.0269891 -9.63988 -117.288 2.14334 -45.0945 0.795671 9.94316 0.816774 -19.1385 1049.96 -54.8411 375.098 -19.1004 -38.6474 -18.863 143.089 -125.521 -626.761 -0.0459937 -0.0803445 -0.100587 0.857885 -0.605552 -0.154703 -0.819507 0.0908477 -0.246903 0.0777947 -0.148213 -3.45011 0.00899376 -0.880985 -0.0023863 -0.433023 4.02748 -0.0472006 1.13978 -0.0278321 0.502315 35.1765 -3.43396 13.2942 -2.11561 9.23755 39.3205 -0.397104 12.826 -0.728594 8.32909 -10.8402 0.777531 -3.38804 0.249605 0.653185 0.251231 -0.97234 -109.572 0.188919 -30.9046 0.0607237 -0.0852 0.0550401 -6.56238 -122.267 0.652858 -36.6652 0.165112 0.250032 0.244389 -9.45895 1083.17 -64.5646 395.07 -22.39 -38.4995 -22.6021 155.166 -127.138 -633.463 -0.0474768 -0.0847432 -0.0912904 0.827131 -0.578101 -0.153439 -0.820768 0.0881497 -0.2481 0.0753998 -0.148984 -3.49285 0.00873887 -0.902982 -0.00245152 -0.448988 3.78233 -0.0468698 1.06368 -0.0280768 0.461387 34.0488 -3.33914 12.8732 -2.05768 8.94851 37.8723 -0.386217 12.3497 -0.708855 8.02479 -10.7482 0.754412 -3.36402 0.242158 0.633003 0.24373 -0.968972 -109.424 0.183565 -31.0174 0.0590026 -0.0855821 0.0534787 -6.70765 -116.14 0.654821 -34.7359 0.167573 0.263951 0.244312 -8.89234 1049.81 -62.7858 382.977 -21.7749 -37.4494 -21.98 150.463 -125.425 -626.361 -0.00969626 -0.0162111 -0.0195559 0.179204 -0.0239244 -0.162923 -0.172771 -0.0610407 -0.0682058 -0.0887672 -0.0387176 -0.696801 -0.0194055 -0.262806 -0.0905812 -0.163028 0.781897 0.485742 0.258205 0.767469 0.0820479 7.34786 0.914944 2.58707 0.12106 1.64845 1.52412 -1.79955 0.656126 -0.719649 0.477412 -2.28539 -0.53972 -0.856015 -0.179725 -0.785069 -0.200785 -0.349654 -22.1365 -0.408101 -8.02879 -0.128974 -1.91183 -0.161216 -3.11167 -23.7255 -9.94503 -7.86582 -3.30516 -15.6802 -3.30266 -2.58499 226.256 20.0421 78.6233 8.02368 3.52243 7.0444 28.5364 -26.8041 -131.198 -0.0100101 -0.0171618 -0.01764 0.172764 -0.0210639 -0.158975 -0.173047 -0.0593436 -0.0680051 -0.0863006 -0.038671 -0.706735 -0.0188573 -0.265286 -0.0880497 -0.164378 0.732057 0.471806 0.241636 0.745566 0.074082 7.11198 0.888624 2.50441 0.11725 1.59595 1.40982 -1.74877 0.613526 -0.699494 0.449356 -2.26607 -0.524712 -0.846976 -0.17473 -0.763251 -0.195196 -0.344866 -22.134 -0.396573 -8.01021 -0.125331 -1.8584 -0.156663 -3.09361 -22.4904 -9.65972 -7.45485 -3.21027 -15.2327 -3.2079 -2.44871 219.283 19.4662 76.2053 7.79326 3.41492 6.84186 27.6627 -26.4438 -129.772 -0.00398741 -0.0112429 0.018271 0.0149959 -0.131486 0.0531613 -0.0723765 -0.054731 -0.0256157 -0.0947092 -0.0207952 -0.486635 0.00634965 -0.146474 -0.18022 -0.0819297 -0.756597 0.951243 -0.23116 1.29072 -0.0753971 0.602903 -1.71083 0.214078 -1.20524 0.131619 8.54175 0.0495604 2.36609 -0.0706281 1.15443 -0.963121 -0.481987 -0.334574 -0.160266 -0.83365 -0.168034 -0.121294 -15.4946 0.133492 -4.83939 0.0501529 -3.79466 0.0495447 -1.40172 23.2279 -19.299 7.32121 -7.0079 -26.2061 -6.35619 2.15122 18.4415 -35.0425 6.44656 -12.8246 -24.674 -12.9821 2.3867 -11.3293 -70.5312 -0.00441475 -0.0122194 0.0190072 0.013308 -0.125764 0.0510563 -0.0750696 -0.05321 -0.0264779 -0.0920713 -0.0211699 -0.500098 0.00617009 -0.151435 -0.175154 -0.0850873 -0.760708 0.92417 -0.233147 1.25405 -0.0784548 0.559899 -1.66292 0.199244 -1.17154 0.122461 8.23496 0.0480954 2.27713 -0.068797 1.10843 -0.977481 -0.468591 -0.339036 -0.155814 -0.810429 -0.163364 -0.122545 -15.629 0.129717 -4.89399 0.0487348 -3.68798 0.0481436 -1.42629 23.0903 -18.7498 7.2877 -6.80851 -25.4616 -6.17527 2.14852 17.387 -34.0612 6.08395 -12.4657 -23.9842 -12.6184 2.2573 -11.3739 -70.6334 0.0102455 0.0171219 0.0206397 -0.189443 0.0260944 0.172022 0.182551 0.0658378 0.0576679 0.0790625 0.0303276 0.735919 0.0092572 0.206575 0.0614532 0.116691 -0.825247 -0.737652 -0.267151 -0.796763 -0.0757045 -7.76773 -0.887392 -2.73302 0.139994 -1.72798 -1.66369 -1.66425 -0.377577 -0.941623 -0.280997 2.41473 0.582044 0.778121 0.216318 0.700269 0.199717 0.241556 23.379 0.194705 6.98674 0.0676716 1.29972 0.0429688 1.80426 25.0411 15.075 8.19272 5.05929 16.2797 5.01921 2.63189 -239.185 -19.5474 -83.0775 -7.99997 1.78081 -7.04492 -30.0967 28.3208 138.597 0.0105756 0.018123 0.0186194 -0.182639 0.0230546 0.167853 0.182829 0.0640067 0.0578582 0.0768724 0.0305747 0.746349 0.0089958 0.211179 0.0597463 0.119673 -0.772683 -0.716586 -0.249829 -0.774021 -0.0676127 -7.51845 -0.861824 -2.64571 0.136448 -1.67291 -1.5416 -1.61715 -0.341547 -0.914828 -0.257704 2.3942 0.565854 0.772101 0.210294 0.680866 0.194164 0.240098 23.3749 0.189207 7.00886 0.0657607 1.26362 0.0417561 1.82691 23.7383 14.6445 7.76232 4.91475 15.8151 4.87587 2.49088 -231.815 -18.985 -80.523 -7.77002 1.73891 -6.84218 -29.1752 27.9391 137.084 -0.236134 0.155325 -0.903781 -0.983734 -1.14803 1.18668 -4.13814 0.0673897 -1.51242 -0.140257 -1.01777 6.56498 0.0199706 1.78307 0.0320687 0.829385 36.8164 0.0904158 11.8704 -0.712739 6.44649 -40.3835 -1.76723 -12.9437 -1.45112 -8.25638 74.9479 -1.12432 25.7581 0.121872 15.4763 -54.439 0.493968 -19.3389 0.264027 -1.37675 0.194096 -7.24518 207.416 0.420323 60.6888 0.131071 0.739961 0.167603 14.6468 -1124.19 -4.70274 -366.877 0.427172 11.5618 -1.00356 -116.969 -1243.98 -43.1675 -406.091 -13.4144 -35.507 -12.0164 -127.571 -636.739 -1321.87 -0.228186 0.153993 -0.881203 -0.952952 -1.12033 1.15458 -4.01002 0.0655457 -1.46594 -0.136204 -0.98674 6.44376 0.0194066 1.75418 0.0312234 0.818877 35.8363 0.0883207 11.5551 -0.692128 6.27659 -39.1811 -1.71628 -12.5572 -1.40928 -8.01024 72.9847 -1.0924 25.0825 0.118817 15.0706 -52.8026 0.480538 -18.7596 0.256748 -1.33705 0.188797 -7.02941 202.907 0.408454 59.4259 0.12737 0.720331 0.16287 14.3845 -1093.65 -4.57921 -356.92 0.411836 11.2255 -0.978337 -113.801 -1207.57 -41.9268 -394.19 -13.0274 -34.4864 -11.6693 -123.82 -617.886 -1279.57 0.303324 -0.197945 1.17094 1.30408 1.06579 -1.30712 5.31528 -0.0589603 1.83752 0.148692 1.12241 -8.36859 0.005527 -2.8204 -0.181424 -1.82746 -47.7008 -0.639031 -15.6158 0.937118 -8.75441 53.5335 2.74257 16.8598 2.30531 10.8222 -69.6117 1.40622 -24.6973 0.406275 -15.3249 69.9233 -0.392327 23.9173 -0.262242 1.4923 -0.1419 8.40386 -264.424 0.115737 -88.8821 0.0457486 -3.89866 0.0333093 -30.116 1456.56 16.7141 480.15 4.14553 -15.2579 5.08678 156.416 1649.05 65.4381 532.188 19.2479 54.9088 18.6167 163.252 817.841 1702.66 0.29304 -0.196458 1.14183 1.26322 1.04204 -1.2721 5.15006 -0.057375 1.78057 0.14437 1.08764 -8.21848 0.00537035 -2.76958 -0.176379 -1.79319 -46.4339 -0.621592 -15.2016 0.910004 -8.52351 51.9385 2.66371 16.3556 2.23904 10.4991 -67.8525 1.36628 -24.0696 0.394273 -14.9343 67.8157 -0.38195 23.1973 -0.255075 1.44907 -0.138138 8.15155 -258.768 0.112457 -86.9778 0.0444527 -3.79022 0.0323643 -29.4686 1417.05 16.2544 467.133 4.03278 -14.8138 4.94726 152.18 1600.77 63.561 516.578 18.6932 53.3341 18.0805 158.442 793.575 1647.9 -0.40159 0.29525 -1.647 -1.98549 -0.525766 1.55367 -7.03051 -0.184943 -2.26149 -0.237986 -1.39311 12.5137 -0.00431788 4.57152 0.0875396 2.85468 67.1271 -2.06133 22.0323 -2.4169 12.3352 -81.4774 -1.14228 -25.281 -2.16467 -16.0443 34.5205 -1.38744 14.6132 -0.432857 9.98128 -92.4578 -1.78794 -30.1426 -0.463828 -2.3361 -0.554266 -9.56742 395.724 -0.0900701 140.463 -0.0336581 1.96621 -0.0186176 52.5426 -2050.08 36.7281 -676.963 14.8528 43.8173 12.6929 -221.346 -2509.55 -37.3118 -802.09 -6.04956 -55.9592 -7.61233 -241.041 -1081.24 -2137.91 -0.386463 0.295965 -1.60923 -1.92054 -0.524954 1.51399 -6.7987 -0.17954 -2.18649 -0.230994 -1.34701 12.3506 -0.00419483 4.50603 0.0852462 2.81232 65.4087 -2.00172 21.4694 -2.3472 12.023 -78.9934 -1.10699 -24.5052 -2.10101 -15.5529 34.003 -1.34778 14.355 -0.419474 9.7929 -89.5544 -1.73585 -29.1935 -0.450187 -2.26775 -0.538057 -9.26435 388.548 -0.0875032 137.833 -0.0326999 1.91444 -0.018083 51.5071 -1995.79 35.6626 -659.048 14.4234 42.5507 12.325 -215.498 -2434.9 -36.1957 -778.163 -5.85481 -54.3267 -7.37477 -233.796 -1048.13 -2062.84 0.0143958 0.00864699 0.107868 -0.12594 0.0931635 -0.0885461 0.252105 0.0933241 0.123645 0.16481 0.0600883 0.360672 0.0240898 0.188266 0.19005 0.17462 -4.39324 0.0288057 -1.42244 -0.32875 -0.750169 -5.17682 -1.39421 -2.02272 -1.28292 -0.781106 -6.08291 0.71897 -2.72324 0.694998 -1.6818 3.31578 0.824778 1.45435 0.28474 1.45498 0.322217 0.722373 11.3449 0.506583 5.21635 0.160542 3.99995 0.202827 2.70474 134.139 -0.244693 43.8974 0.0907 7.04155 0.0946809 14.0796 -159.538 -29.5204 -59.5469 -12.2274 -27.0845 -11.207 -24.8928 38.7782 139.013 0.0138721 0.0081225 0.105091 -0.122655 0.0909655 -0.0861747 0.243956 0.0906816 0.119807 0.160145 0.0581822 0.344589 0.0234091 0.180977 0.184675 0.168501 -4.27463 0.0279497 -1.38409 -0.319504 -0.730096 -5.03617 -1.35491 -1.96747 -1.24675 -0.760213 -5.9252 0.698641 -2.65108 0.675324 -1.63718 3.21309 0.801425 1.41024 0.276678 1.4138 0.313095 0.700949 10.9005 0.492268 5.02753 0.156005 3.88681 0.197096 2.61443 130.461 -0.236922 42.6945 0.0884366 6.84346 0.0922925 13.6943 -155.146 -28.6882 -57.9034 -11.8827 -26.3208 -10.891 -24.2028 37.6035 134.632 -0.0317593 -0.0197905 -0.237167 0.276432 -0.193272 0.182665 -0.556212 -0.114757 -0.22426 -0.231648 -0.0758367 -0.825888 0.00704888 -0.273949 -0.455322 -0.0413369 9.65923 -0.0929674 3.32409 0.456996 2.06113 11.3628 1.83254 4.53079 1.31322 2.53075 12.6198 -1.5431 4.84742 -1.92075 3.43434 -7.31563 -1.01999 -2.78288 -0.355949 -2.05217 -0.38473 -1.16842 -25.9827 0.148177 -8.64151 0.0561769 -9.5827 0.0597945 -2.85217 -294.925 1.14108 -100.517 -0.100602 -10.0724 0.230773 -35.0236 350.174 39.5774 132.571 15.5749 28.581 14.9291 55.1735 -85.5573 -309.035 -0.0306106 -0.018629 -0.231049 0.26921 -0.188745 0.177784 -0.53829 -0.111503 -0.217185 -0.225085 -0.0732461 -0.789886 0.00684978 -0.261973 -0.442444 -0.037622 9.39816 -0.0902499 3.23413 0.444176 2.00531 11.0538 1.78096 4.40686 1.27628 2.46177 12.2937 -1.49947 4.72074 -1.86641 3.34352 -7.08958 -0.991064 -2.69777 -0.345855 -1.99403 -0.373823 -1.13323 -24.9822 0.143992 -8.30828 0.05459 -9.31168 0.0581055 -2.74172 -286.833 1.107 -97.757 -0.0984033 -9.78968 0.223635 -34.061 340.528 38.4632 128.91 15.1364 27.7768 14.5087 53.6433 -82.97 -299.328 0.161326 0.0683845 1.29448 1.26603 -1.01793 -1.53408 2.81782 0.313605 0.997253 0.0972412 0.589046 2.8001 0.0275212 1.04352 0.00633428 0.662926 -52.7593 2.73198 -16.8449 0.802645 -10.5951 51.9399 -3.82625 18.4564 -0.488246 10.4786 66.2028 2.00061 23.2092 1.18739 14.0404 37.0286 2.81772 12.8688 1.02854 0.952369 0.983488 4.64989 87.5233 0.578876 31.5205 0.202821 0.160292 0.137399 12.099 1611.29 -51.4943 522.468 -17.3685 -12.1148 -16.7957 164.267 1599.64 -69.7713 559.34 -28.2717 -2.70422 -24.7099 204.022 432.861 1455.72 0.153798 0.0593362 1.26479 1.22331 -0.978136 -1.49405 2.71215 0.304604 0.960354 0.0942836 0.567111 2.57134 0.0267428 0.964003 0.00601375 0.614103 -51.4087 2.65372 -16.4158 0.778866 -10.3242 50.3295 -3.7205 17.8866 -0.476414 10.1527 63.9724 1.94373 22.4319 1.15294 13.5701 35.7537 2.73687 12.4286 0.999058 0.923617 0.955269 4.49278 81.9036 0.562502 29.5777 0.197084 0.152786 0.13351 11.4042 1568.61 -50.0175 508.658 -16.8701 -11.7501 -16.3138 159.945 1551.5 -67.8484 542.543 -27.4916 -2.66815 -24.0293 197.916 418.624 1403.07 0.15921 0.126369 1.02269 -0.231714 -0.416845 -0.54988 2.79659 -0.0803568 1.03715 -0.011384 0.649715 5.32995 -0.013453 2.27301 0.0307213 1.60967 -41.6112 -0.989754 -13.3272 -0.624646 -7.65512 -9.50482 -1.35839 -2.92952 -1.30039 -1.92969 27.2218 -0.969092 10.4313 -0.515074 7.42079 36.8188 -0.639145 13.211 -0.266801 -0.000928711 -0.233044 5.03828 168.279 -0.282584 66.5888 -0.0978674 0.699172 -0.0892599 29.1978 1270.1 23.3743 412.678 6.24584 16.0348 7.59625 130.239 -292.713 -29.518 -93.1513 -10.1277 -28.0522 -9.37487 -27.3223 430.814 1648.12 0.155312 0.124238 0.992397 -0.22376 -0.4073 -0.533672 2.72284 -0.078058 1.00961 -0.0110198 0.632428 5.20963 -0.0130728 2.21891 0.0298819 1.57028 -40.4071 -0.961571 -12.9412 -0.606774 -7.43304 -9.20736 -1.31953 -2.83697 -1.26325 -1.86911 26.5254 -0.941637 10.1612 -0.500337 7.226 35.8247 -0.620837 12.8532 -0.259177 -0.000529705 -0.226372 4.90113 164.161 -0.274596 64.9202 -0.0951009 0.680019 -0.0867364 28.4442 1233.64 22.7094 400.825 6.06782 15.5772 7.38014 126.495 -283.849 -28.6741 -90.3184 -9.83777 -27.2514 -9.1064 -26.4813 419.047 1603.88 0.11563 0.0911224 0.731135 -0.233822 0.261781 -0.706317 2.0313 -0.161084 0.746612 -0.128329 0.427778 3.84467 -0.0108933 1.1885 -0.0287719 0.643448 -29.7471 -1.19175 -9.88463 -0.543308 -5.85213 -9.59426 2.40668 -4.5526 1.18274 -2.89973 -17.0424 -0.803055 -5.28083 -0.900054 -2.90218 26.7443 -1.3655 9.53713 -0.45947 -1.05411 -0.44265 3.61589 121.399 -0.228844 38.5518 -0.0717084 -0.566656 -0.0754972 11.6899 907.961 26.5635 302.282 8.47378 13.4321 8.80926 100.525 -295.498 47.8061 -126.812 15.5641 22.9419 15.4657 -62.08 312.938 1195.15 0.112848 0.0897111 0.70935 -0.226079 0.25258 -0.685817 1.97816 -0.156509 0.726941 -0.124669 0.416556 3.7605 -0.0105854 1.1631 -0.0279357 0.630187 -28.8837 -1.1579 -9.59767 -0.527776 -5.6821 -9.29982 2.33906 -4.41606 1.14964 -2.8129 -16.502 -0.780306 -5.11175 -0.874474 -2.80815 26.026 -1.32672 9.28016 -0.446419 -1.02402 -0.430072 3.51792 118.484 -0.222375 37.6345 -0.0696813 -0.550158 -0.0733629 11.4173 881.84 25.8093 293.585 8.2331 13.0489 8.55915 97.632 -286.669 46.4633 -123.067 15.1274 22.3003 15.0316 -60.2702 304.424 1163.26 -0.183307 -0.132488 -1.2744 0.0929077 1.21203 0.532144 -3.21496 0.123131 -1.03538 0.0646322 -0.578781 -5.56155 0.0252888 -1.70722 0.0746081 -0.929948 51.8807 0.806279 16.6487 0.556826 9.73033 3.82684 1.03255 0.904492 0.57165 1.2143 -79.0186 0.0442871 -27.9914 0.328213 -17.6712 -42.3056 1.00471 -13.8033 0.387872 0.453513 0.366949 -4.40072 -175.314 0.531455 -55.415 0.176733 1.51366 0.180539 -16.4684 -1583.84 -20.4401 -515.279 -5.29137 -15.4769 -6.63745 -163.143 118.015 21.8629 31.9109 7.77601 12.2844 7.61052 5.53774 -494.888 -1848.97 -0.17772 -0.127769 -1.23934 0.0912355 1.17627 0.517562 -3.12055 0.119671 -1.00493 0.0628348 -0.561702 -5.38389 0.0245744 -1.65212 0.0725194 -0.899546 50.434 0.783644 16.1847 0.541243 9.4593 3.73829 1.0037 0.885557 0.555767 1.18408 -76.7365 0.0430845 -27.1838 0.319063 -17.1618 -41.0788 0.976485 -13.4028 0.37697 0.440951 0.35664 -4.27285 -169.929 0.516441 -53.705 0.17174 1.47129 0.175438 -15.9547 -1539.48 -19.8655 -500.85 -5.1429 -15.0426 -6.4509 -158.578 115.083 21.2518 31.1452 7.55886 11.9428 7.39789 5.42798 -480.63 -1795.14 -0.0131225 -0.022407 -0.0224927 0.230339 -0.0318259 -0.216203 -0.23401 -0.0588121 -0.0761742 -0.0791029 -0.0429497 -0.963773 -0.0191453 -0.349706 -0.237458 -0.215833 0.895437 0.499701 0.24798 0.42453 0.0973992 9.44253 0.783164 3.05057 0.150284 1.98866 2.02404 -1.81603 1.02234 -0.854648 0.695149 -3.09627 -0.521634 -1.0175 -0.170264 -0.702476 -0.177386 -0.327811 -30.6247 -0.402647 -10.8172 -0.127141 -5.00309 -0.158829 -3.99587 -27.1305 -10.2375 -8.02348 -3.41008 -8.70957 -3.69543 -1.97007 290.735 17.6905 95.4012 6.85292 4.4177 5.92955 30.8024 -36.3192 -179.323 -0.0135898 -0.0237825 -0.0199132 0.221868 -0.0278118 -0.211029 -0.234752 -0.0571898 -0.0764835 -0.076927 -0.0432295 -0.97878 -0.0186046 -0.353948 -0.230788 -0.218228 0.830573 0.48528 0.227752 0.412224 0.0865944 9.13542 0.760367 2.95074 0.145484 1.92402 1.86528 -1.76482 0.959147 -0.830755 0.654736 -3.07331 -0.507241 -1.01035 -0.165571 -0.683147 -0.172495 -0.325809 -30.6476 -0.391275 -10.8085 -0.12355 -4.86256 -0.154343 -3.98257 -25.5587 -9.94205 -7.52769 -3.31158 -8.45715 -3.58896 -1.82424 281.692 17.1769 92.4255 6.65401 4.28149 5.75703 29.8358 -35.8591 -177.508 -0.00159752 -0.0027348 -0.00286751 0.028143 -0.00236284 -0.0266666 -0.0284814 0.0690441 -0.00742602 0.0870638 -0.0103884 -0.117583 -0.00680555 -0.0482745 0.107736 -0.0366203 0.114308 -0.882355 0.0408624 -1.38025 0.0780914 1.15375 -1.2098 0.10975 -0.646026 0.0794955 0.147919 3.79095 0.0614782 -0.667158 -0.0432758 -0.376818 0.605132 -0.10764 0.201747 0.7629 0.204429 -0.0245811 -3.73583 -0.143115 -1.43752 -0.0537724 2.26429 -0.0524207 -0.588841 -3.46497 17.9482 -1.21213 6.55136 28.0806 5.93431 -0.445062 35.5242 -24.6551 6.25474 -9.58521 -13.1077 -8.3892 -1.66015 -4.41989 -21.8442 -0.00165287 -0.00289834 -0.00255343 0.0271126 -0.00192265 -0.0260253 -0.0285583 0.0670885 -0.00751131 0.0845967 -0.0102739 -0.119325 -0.00661328 -0.0486037 0.104687 -0.0366039 0.106336 -0.85746 0.0381227 -1.34129 0.0749195 1.11631 -1.1757 0.105015 -0.627838 0.0762372 0.131563 3.68383 0.0556281 -0.648337 -0.0445431 -0.373907 0.587992 -0.107188 0.196032 0.741282 0.198638 -0.024757 -3.73676 -0.139071 -1.43251 -0.0522532 2.20021 -0.0509397 -0.584144 -3.27054 17.4418 -1.14562 6.3665 27.2879 5.76688 -0.421677 34.4212 -23.9601 6.04442 -9.315 -12.7387 -8.15275 -1.62477 -4.36288 -21.6168 -0.00572325 -0.0161907 0.0262509 0.0273037 -0.220046 0.0914739 -0.103905 -0.0503354 -0.0291735 -0.043103 -0.011315 -0.700849 -0.00822932 -0.203518 0.0130878 -0.0969168 -1.08713 0.790078 -0.395913 0.655091 -0.293398 1.1027 -1.17768 0.403615 -1.62194 0.288114 14.3026 -0.0255946 4.49413 -0.00338371 2.5677 -1.38276 -0.444187 -0.413657 -0.165091 -0.381994 -0.149363 -0.105302 -22.3158 -0.173088 -6.81354 -0.0603566 0.268042 -0.0394251 -1.8552 33.3765 -15.993 11.8177 -5.32168 -13.2435 -5.5243 4.40674 33.7811 -24.0068 12.0562 -9.79645 -33.164 -9.12165 4.55084 -16.266 -101.436 -0.00634129 -0.017602 0.0273177 0.0247067 -0.210931 0.0880186 -0.107811 -0.0489499 -0.0306393 -0.0419402 -0.0123847 -0.720342 -0.00799701 -0.210907 0.0126808 -0.102081 -1.09322 0.767473 -0.397027 0.636292 -0.292599 1.03404 -1.14502 0.379525 -1.57663 0.272119 13.8039 -0.0249648 4.33523 -0.00352579 2.47582 -1.40372 -0.431958 -0.422063 -0.160537 -0.371684 -0.145256 -0.109082 -22.5116 -0.168202 -6.89732 -0.0586526 0.259687 -0.0383128 -1.89544 33.1824 -15.5354 11.7341 -5.16931 -12.8634 -5.36629 4.36611 32.0563 -23.3413 11.4549 -9.52456 -32.2375 -8.86855 4.33277 -16.3332 -101.595 -0.164426 -0.0309464 -0.928124 -0.377328 -0.576604 1.12459 -2.88328 0.0634699 -1.01265 0.0326925 -0.692404 -1.28907 0.007344 -0.806931 0.101325 -0.763365 37.7883 0.470861 12.4174 -0.223675 7.10683 -15.4899 -0.832543 -4.10054 -0.937485 -2.181 37.6335 -0.461272 11.8055 -0.778368 6.88468 -37.9386 0.489047 -13.1162 0.157471 0.185002 0.203586 -4.6734 -40.5295 0.154357 -21.4564 0.0437527 2.11798 0.0645161 -12.4369 -1153.67 -12.5193 -381.25 -4.27712 1.53269 -3.36258 -124.829 -477.155 -19.7352 -138.011 -6.80667 -21.4432 -6.11465 -32.679 -443.79 -1373.22 -0.159294 -0.0289078 -0.903026 -0.365529 -0.562117 1.09335 -2.79754 0.0616994 -0.982613 0.0318031 -0.671974 -1.22817 0.00713663 -0.775945 0.0984852 -0.736872 36.7435 0.457732 12.0742 -0.217175 6.91069 -15.0288 -0.808632 -3.97677 -0.910674 -2.11448 36.629 -0.448181 11.4918 -0.756227 6.70218 -36.8292 0.475429 -12.7331 0.153091 0.180076 0.197904 -4.53714 -38.8695 0.149998 -20.678 0.0425173 2.05862 0.0626942 -12.0278 -1121.54 -12.1691 -370.634 -4.15751 1.48572 -3.26876 -121.354 -463.192 -19.1697 -133.949 -6.61128 -20.8307 -5.93899 -31.6999 -430.922 -1332.53 -0.269904 -0.0205101 -1.68296 -1.01384 0.694746 1.41395 -4.72401 -0.0852088 -1.62392 0.00806465 -0.976464 -0.791183 -0.0171286 -0.380075 0.113605 -0.275988 68.5671 -0.984925 22.8867 -0.927955 13.4107 -41.5833 2.17389 -11.8293 0.308943 -6.63561 -45.1367 0.965913 -13.1794 1.40908 -7.56099 -62.1201 -0.858615 -21.1678 -0.287721 -0.0957989 -0.269199 -7.37857 -24.205 -0.360224 -10.5227 -0.122279 2.38175 -0.121704 -5.24393 -2093.8 14.712 -699.166 4.78949 13.4026 6.38326 -233.932 -1280.57 37.5909 -387.24 15.9422 0.483093 14.2277 -102.466 -726.428 -2144.28 -0.259484 -0.0132361 -1.64189 -0.978653 0.664735 1.37711 -4.56601 -0.0826696 -1.56983 0.00803428 -0.943896 -0.628055 -0.0166439 -0.322266 0.110529 -0.239881 66.7615 -0.956089 22.284 -0.9007 13.0586 -40.274 2.11469 -11.4496 0.302061 -6.41998 -43.5229 0.938955 -12.6926 1.37011 -7.27813 -60.1498 -0.8332 -20.4977 -0.279196 -0.0913591 -0.261188 -7.14588 -20.5609 -0.350029 -9.23561 -0.118819 2.31725 -0.118259 -4.76379 -2037.32 14.2758 -680.307 4.64701 13.0028 6.19604 -227.623 -1241.63 36.5745 -375.365 15.5094 0.507385 13.8423 -99.2503 -704.015 -2072.85 0.197366 0.0387802 1.11643 0.483562 0.372744 -1.16447 3.46088 -0.0581955 1.05378 0.0850537 0.589539 1.61594 0.00554723 0.342461 0.290664 -0.0374063 -45.4553 -0.831551 -14.9848 0.0523156 -8.68725 19.8518 0.871488 5.38538 0.696344 2.5697 -24.3449 1.03359 -8.08094 0.931875 -5.31751 45.5386 -0.429174 14.3246 -0.168284 0.86854 -0.204244 4.18283 50.8125 0.11674 12.8295 0.039084 6.12804 0.0546715 1.41892 1387.74 20.4555 459.581 7.23363 2.56727 5.92923 151.171 611.53 21.277 179.551 7.67052 17.1055 6.22437 43.815 532.692 1653.59 0.191202 0.0362774 1.08625 0.468524 0.364394 -1.13222 3.35793 -0.0565788 1.02228 0.0826089 0.571835 1.54069 0.00539033 0.322891 0.282423 -0.0422995 -44.1987 -0.808267 -14.5707 0.0506198 -8.44742 19.2626 0.846395 5.22366 0.67628 2.49118 -23.7281 1.00432 -7.87664 0.905365 -5.18181 44.2067 -0.41729 13.9047 -0.163613 0.843634 -0.198558 4.05955 48.7546 0.113438 12.259 0.0379786 5.9543 0.0531254 1.30905 1349.09 19.8818 446.784 7.03074 2.49916 5.76314 146.963 593.67 20.6662 174.281 7.45009 16.6142 6.04501 42.5096 517.243 1604.58 0.00111418 0.00102343 0.00811179 -0.0174838 0.00515713 -0.00253356 0.0195578 0.0755813 0.00200378 0.140801 -0.00576569 0.0430731 0.0220072 0.0297151 0.400402 0.0272688 -0.330137 -0.183803 -0.113119 -0.281484 -0.045805 -0.718254 -1.60205 -0.131472 -0.860245 0.0587354 -0.33625 0.762607 -0.468226 0.638727 -0.404233 0.257433 0.663633 0.0463107 0.214425 1.23612 0.228209 -0.0116391 1.35895 0.462773 0.776389 0.146064 8.42011 0.184227 0.464032 10.0777 3.76624 3.42465 1.28791 5.75487 1.44183 1.1863 -22.1306 -33.0307 -5.19617 -12.7787 -17.7721 -12.1349 -0.0569557 3.01187 11.9667 0.00108394 0.000997476 0.00787971 -0.0169869 0.00500681 -0.00246058 0.0190161 0.0734458 0.0019508 0.136823 -0.00560057 0.0419184 0.0213854 0.0288963 0.389088 0.0265108 -0.320751 -0.178609 -0.109903 -0.27353 -0.0444989 -0.697899 -1.55679 -0.127737 -0.835937 0.0570883 -0.326599 0.741059 -0.454946 0.620679 -0.39278 0.250255 0.644882 0.045034 0.208366 1.20119 0.221761 -0.0112995 1.32186 0.449697 0.754891 0.141937 8.1822 0.179021 0.451067 9.79173 3.65981 3.32749 1.25152 5.59226 1.40109 1.15265 -21.5041 -32.0974 -5.04894 -12.4177 -17.2699 -11.792 -0.0552043 2.9276 11.6333 0.00102585 0.000768849 0.00909251 0.00651163 -0.0104378 -0.0092017 0.0179528 0.329813 0.00433846 -0.00802224 0.0179393 0.0320517 -0.0224526 0.121189 -0.350391 0.0926491 -0.37035 2.88644 -0.0259469 0.131142 0.0788795 0.267246 -9.43643 1.17025 -5.00465 0.586352 0.68003 -5.81467 1.21672 -6.5228 0.609087 0.236069 2.8943 0.0643583 0.933695 -0.0697565 0.959074 0.0105464 1.008 -0.472135 2.66006 -0.177448 -7.36774 -0.167051 2.48479 11.3082 -58.7134 1.78837 -21.7682 -2.63927 -20.3363 -0.752193 8.23166 -193.792 24.9662 -69.4881 -102.765 -64.6503 23.8059 2.76051 10.3842 0.00098578 0.000720574 0.00886129 0.0063017 -0.0101017 -0.00895407 0.0173483 0.320494 0.00418333 -0.00779634 0.0174126 0.0305878 -0.0218182 0.117578 -0.340491 0.089919 -0.360408 2.80488 -0.0253885 0.127432 0.0765442 0.259162 -9.1698 1.137 -4.86325 0.569672 0.659473 -5.65037 1.18189 -6.3385 0.591602 0.228545 2.81251 0.0622543 0.907311 -0.0677924 0.931973 0.0101525 0.967781 -0.458794 2.58097 -0.172434 -7.15957 -0.162331 2.41326 10.9993 -57.0543 1.74139 -21.1531 -2.56461 -19.7617 -0.729747 7.98812 -188.317 24.2571 -67.5247 -99.8615 -62.8236 23.1319 2.67503 10.0478 -0.0336068 -0.031761 -0.251388 0.541108 -0.137672 0.0486441 -0.589718 -0.0781461 -0.161273 -0.0320003 -0.0397534 -1.33555 -0.00993436 -0.361926 0.128542 -0.0923776 10.2322 0.353435 3.43055 0.256998 1.96278 22.2305 1.40689 7.26526 1.06904 3.79768 8.97885 0.686407 3.39098 0.426096 2.26272 -7.76138 -0.699565 -2.28101 -0.259811 -0.301626 -0.222411 -0.544496 -42.1242 -0.208978 -12.3052 -0.0727453 2.68971 -0.0521226 -2.90428 -312.357 -7.98774 -104.612 -2.73461 -6.04751 -2.9359 -35.2224 684.971 32.6821 226.482 13.5039 25.0993 12.4061 74.5416 -90.8 -363.569 -0.0326496 -0.0308455 -0.244303 0.525837 -0.13381 0.0472781 -0.572988 -0.0759376 -0.156694 -0.0310956 -0.0386167 -1.29744 -0.00965365 -0.351572 0.12491 -0.0896909 9.94346 0.343451 3.33373 0.249739 1.90739 21.6027 1.36714 7.0601 1.03884 3.69045 8.72606 0.667013 3.29547 0.414059 2.19898 -7.5415 -0.679795 -2.21636 -0.252469 -0.293099 -0.216125 -0.529045 -40.926 -0.203073 -11.9548 -0.0706898 2.61372 -0.0506498 -2.82132 -303.538 -7.7621 -101.658 -2.65736 -5.87669 -2.85296 -34.228 665.624 31.7588 220.085 13.1223 24.3902 12.0556 72.4362 -88.2292 -353.267 0.101684 0.143498 0.56748 -1.08536 -1.08486 0.636481 1.79564 -0.092164 0.607003 -0.108481 0.371085 6.09951 -0.00856568 2.23273 -0.260714 1.3995 -23.0372 -0.654894 -7.50649 -0.55457 -4.41147 -44.5283 2.28144 -14.5142 0.929037 -9.3392 70.905 2.56764 24.0915 -0.999751 14.8034 23.6825 -0.766117 7.97943 -0.24186 -0.887971 -0.274757 2.70574 193.07 -0.179765 68.6202 -0.0496498 -5.42101 -0.0843226 25.735 702.632 15.1129 230.9 5.22808 13.1214 5.05179 74.6573 -1371.38 39.2979 -452.648 14.5473 12.8039 14.0162 -147.008 277.351 1268.56 0.101335 0.145494 0.545589 -1.04879 -1.06359 0.621315 1.76705 -0.0894409 0.597267 -0.105238 0.365098 6.05439 -0.00832296 2.21218 -0.253227 1.38554 -22.2671 -0.635479 -7.25457 -0.537965 -4.26256 -43.1487 2.21898 -14.063 0.904456 -9.04989 69.2075 2.49539 23.5141 -0.970733 14.4477 23.2077 -0.743427 7.81903 -0.234668 -0.861315 -0.266628 2.65116 190.29 -0.174671 67.5758 -0.0482421 -5.26531 -0.0819343 25.3079 680.354 14.6673 223.566 5.0739 12.7316 4.90285 72.2762 -1330.14 38.2288 -439.014 14.1522 12.4764 13.6352 -142.564 271.22 1242.51 -0.101054 -0.143767 -0.547846 1.09317 0.944582 -0.609428 -1.78504 0.086184 -0.57156 0.0830503 -0.324423 -6.11343 0.00350184 -1.91392 0.10602 -1.10958 22.2356 0.366718 7.79343 0.118763 4.55801 44.8465 -1.67768 14.7137 -0.473975 9.21815 -61.7631 -1.54022 -21.1001 0.415778 -12.8447 -23.5449 0.713886 -7.65354 0.22995 0.66519 0.242568 -2.42388 -193.537 0.073281 -61.9745 0.0143907 2.16793 0.0481717 -19.0919 -678.138 -9.18573 -234.006 -3.3635 -4.18804 -2.78402 -83.4465 1381.16 -26.8422 457.842 -10.388 -3.41167 -9.84454 149.902 -275.754 -1265.14 -0.100825 -0.146001 -0.526273 1.05613 0.927655 -0.595141 -1.75765 0.083625 -0.563126 0.0805179 -0.319937 -6.07309 0.00340217 -1.90411 0.102899 -1.10485 21.4833 0.355409 7.53178 0.114434 4.40398 43.4529 -1.63237 14.2552 -0.462319 8.93122 -60.3363 -1.49702 -20.6114 0.403229 -12.5469 -23.0819 0.692629 -7.50499 0.223081 0.644765 0.235334 -2.37815 -190.852 0.0711951 -61.1542 0.0139791 2.10404 0.0468047 -18.8646 -656.453 -8.90691 -226.55 -3.26173 -4.04989 -2.69891 -80.806 1339.54 -26.1268 444.028 -10.111 -3.35095 -9.582 145.365 -269.737 -1239.59 0.061948 0.0889416 0.292526 -0.78585 0.512125 -0.197485 1.09598 -0.0921305 0.307353 -0.0381428 0.116317 3.79155 -0.00737248 0.93144 0.0150619 0.409653 -11.8587 -0.427909 -3.77555 -0.374247 -1.90732 -32.2363 3.40844 -11.8376 1.32435 -7.20134 -33.276 1.11724 -10.7441 0.564097 -6.48401 14.4636 -0.782358 4.3193 -0.247877 -0.295618 -0.256231 1.0922 120.13 -0.154808 33.0952 -0.0472362 0.35494 -0.0530928 6.42415 361.518 9.62601 117.001 3.42543 8.55975 3.19509 36.6349 -992.77 64.5375 -355 22.9325 22.6583 22.3568 -134.663 169.438 780.451 0.0621931 0.0912107 0.279632 -0.758973 0.490239 -0.189677 1.08252 -0.0894333 0.304529 -0.0369239 0.116586 3.78497 -0.00716361 0.938747 0.0147315 0.4183 -11.4294 -0.415099 -3.63739 -0.362933 -1.83426 -31.2295 3.31372 -11.4706 1.28825 -6.97776 -32.0939 1.08592 -10.3588 0.548766 -6.25135 14.2086 -0.759427 4.24868 -0.24059 -0.286027 -0.248702 1.07862 118.85 -0.150422 32.8671 -0.0458978 0.346912 -0.0515882 6.47978 349.387 9.33939 113.054 3.32353 8.30284 3.09991 35.3851 -962.748 62.7466 -344.302 22.2971 22.0452 21.737 -130.629 165.999 766.141 -0.058351 -0.0435432 -0.510657 -0.342941 0.609565 0.492452 -1.01943 -0.267189 -0.294558 -0.00681291 -0.183625 -1.80513 -0.0618757 -0.655609 0.238359 -0.452803 20.8093 -1.3649 6.72066 -0.0618232 4.19901 -14.0641 6.39688 -5.52428 2.20367 -3.19063 -39.6904 2.59634 -13.9991 2.91277 -8.78182 -13.3971 -2.36829 -4.07488 -0.748309 -0.0956557 -0.776086 -1.09601 -56.6627 -1.30123 -20.0404 -0.410224 4.99454 -0.49769 -7.39959 -635.486 26.1585 -207.62 9.34901 -0.405969 8.72416 -66.269 -433.088 129.012 -162.257 49.1539 43.2838 43.4566 -67.4478 -156.617 -587.732 -0.0556796 -0.0398621 -0.498599 -0.330857 0.588541 0.479679 -0.981649 -0.259591 -0.283231 -0.00654811 -0.176615 -1.70259 -0.0601271 -0.619853 0.231672 -0.429646 20.2696 -1.32596 6.54689 -0.0596975 4.09019 -13.6175 6.21694 -5.35155 2.14208 -3.09018 -38.445 2.5231 -13.5617 2.83078 -8.50834 -12.9399 -2.30095 -3.93339 -0.72702 -0.0923185 -0.754009 -1.05618 -53.978 -1.26446 -19.1118 -0.398631 4.85444 -0.483625 -7.06898 -618.512 25.4118 -202.082 9.08223 -0.402209 8.47514 -64.5065 -419.841 125.384 -157.331 47.7714 42.0746 42.2347 -65.4247 -151.501 -567.157 -0.00524645 -0.00450919 -0.0392025 0.0802042 -0.0295557 0.0164427 -0.0920097 -0.087593 -0.0296305 -0.155172 0.0149136 -0.189305 0.00745576 -0.0488289 -0.227357 -0.0105012 1.59594 0.321366 0.578858 0.955689 0.226431 3.29534 2.06566 1.20507 1.05793 0.377628 1.9283 -1.54446 1.45671 -0.497499 1.06546 -1.21072 -0.770732 -0.395018 -0.25344 -1.36478 -0.258399 -0.125635 -5.96758 0.15677 -1.69112 0.0592006 -4.78277 0.0585534 -0.409696 -48.7217 -6.66417 -17.2086 -2.55222 -19.5768 -2.19525 -6.39662 101.54 42.9923 36.2051 15.9978 22.1968 15.1728 13.5227 -14.1628 -55.2334 -0.00508514 -0.00435045 -0.0381251 0.0779686 -0.0287691 0.0159927 -0.0892951 -0.0851174 -0.0287548 -0.150787 0.0145155 -0.183297 0.0072451 -0.047229 -0.220933 -0.010072 1.55146 0.312291 0.562708 0.928691 0.220158 3.20285 2.0073 1.17124 1.02805 0.367089 1.8754 -1.50081 1.41609 -0.483437 1.03568 -1.17551 -0.748949 -0.383519 -0.246277 -1.32621 -0.251096 -0.121972 -5.78511 0.15234 -1.63871 0.0575279 -4.64762 0.056899 -0.396566 -47.3576 -6.47596 -16.7266 -2.48014 -19.0237 -2.13325 -6.21729 98.6836 41.7778 35.1864 15.5458 21.5698 14.7442 13.1421 -13.7538 -53.6221 -0.0431523 -0.0410468 -0.320827 0.658905 -0.175877 0.0611854 -0.757314 -0.0851644 -0.192052 -0.0932575 -0.0532718 -1.72657 -0.0114554 -0.288594 -0.0521093 -0.140032 13.0581 0.271193 4.2019 0.50618 2.22827 27.0694 1.18914 9.1981 0.903961 4.94311 11.4692 0.794156 4.6033 0.608812 2.90769 -9.96756 -0.765095 -2.79731 -0.28024 -0.845042 -0.253671 -0.578054 -54.4627 -0.240985 -12.1395 -0.083054 -1.11293 -0.0553537 -0.0652776 -398.616 -6.53354 -129.918 -2.14896 -11.3443 -2.31143 -41.2872 834.065 29.0324 282.997 11.5198 22.3915 10.4446 97.786 -116.612 -467.817 -0.0419446 -0.0399146 -0.311735 0.64026 -0.170864 0.0594437 -0.736016 -0.0827586 -0.186659 -0.0906232 -0.0517871 -1.67836 -0.0111317 -0.280634 -0.0506374 -0.136192 12.6886 0.263526 4.08299 0.491873 2.1652 26.304 1.15553 8.93802 0.878411 4.80332 11.1438 0.771715 4.47276 0.591606 2.82525 -9.6868 -0.743481 -2.71857 -0.272323 -0.821172 -0.246505 -0.56182 -52.936 -0.234176 -11.8006 -0.0807072 -1.0815 -0.0537896 -0.0648047 -387.341 -6.34885 -126.243 -2.08821 -11.0237 -2.24609 -40.1194 810.486 28.2119 274.997 11.1942 21.7587 10.1494 95.0217 -113.325 -454.644 -0.576924 1.04927 -0.186162 -1.18418 -1.56998 -1.09419 -10.125 -0.77395 -3.65241 -0.814929 -2.44306 44.1237 0.0654165 13.8629 0.286253 8.10406 7.57286 -0.557149 2.63981 -0.250245 1.61194 -48.6539 -6.88744 -19.6254 -5.14408 -14.1146 102.377 -1.55854 29.9736 -0.716693 16.2672 -133.263 -7.02935 -46.9171 -2.62174 -7.50838 -2.65074 -17.3239 1391.71 1.37813 446.614 0.435299 6.45815 0.457937 137.576 -231.13 10.7506 -79.4606 3.64223 4.48821 3.73966 -28.1494 -1499.18 -149.757 -572.202 -64.5568 -112.539 -60.441 -241.765 -1559.07 -1080.43 -0.560804 1.01919 -0.180483 -1.15114 -1.52495 -1.06348 -9.8405 -0.75209 -3.54974 -0.791915 -2.37435 42.8679 0.0635681 13.4682 0.278156 7.87324 7.35035 -0.541472 2.56237 -0.243241 1.56466 -47.2878 -6.69297 -19.0738 -4.99885 -13.7176 99.462 -1.51452 29.1193 -0.696497 15.8031 -129.512 -6.8308 -45.5961 -2.54769 -7.29634 -2.57587 -16.8359 1352.19 1.33919 433.931 0.422999 6.27549 0.444997 133.667 -224.425 10.4481 -77.1574 3.53978 4.36275 3.63443 -27.3346 -1456.99 -145.529 -556.094 -62.7339 -109.361 -58.7343 -234.955 -1515.14 -1050.61 0.483302 -0.874348 0.140271 0.963251 1.54787 0.814532 8.48304 0.578188 3.03189 0.663538 2.00935 -36.7616 -0.0423134 -11.7648 -0.293917 -6.97962 -5.69981 -0.217344 -1.48798 0.39232 -0.637902 39.5828 5.52505 16.1816 4.24015 11.3817 -100.921 0.979577 -30.8045 -0.338948 -17.2616 111.657 5.27303 39.0627 1.9483 6.12203 2.01601 14.3053 -1159.43 -0.891889 -376.594 -0.275382 -6.54603 -0.295034 -118.964 173.899 4.86528 49.6325 1.62346 -7.52961 1.9686 10.8553 1219.73 120.229 469.962 50.9132 92.6904 47.4465 200.612 1306.32 921.609 0.470043 -0.848691 0.135386 0.936963 1.50266 0.79196 8.24683 0.56187 2.94739 0.644818 1.95328 -35.7029 -0.0411177 -11.4257 -0.285593 -6.77838 -5.52002 -0.21106 -1.43967 0.381382 -0.616064 38.4835 5.36925 15.7308 4.12061 11.0641 -98.0217 0.951946 -29.9178 -0.32925 -16.764 108.532 5.1242 37.9692 1.8933 5.94929 1.9591 13.9046 -1126.25 -0.866685 -365.812 -0.2676 -6.36067 -0.286696 -115.555 168.604 4.72489 48.1027 1.57657 -7.31985 1.912 10.5059 1185.66 116.839 456.815 49.4771 90.0767 46.1082 194.989 1269.68 897.108 0.652169 -1.19675 0.229334 1.3904 1.50134 1.33143 11.4438 0.896997 3.78648 0.837538 2.49966 -50.3356 -0.0661488 -16.511 -0.430106 -9.84645 -9.33887 0.131123 -3.19907 0.111535 -1.62978 57.117 8.00566 22.5523 5.86232 16.3232 -97.9224 0.929295 -27.0746 0.0707666 -14.5495 150.613 8.14002 50.0278 2.96125 7.75333 2.96031 16.5392 -1587.74 -1.39388 -524.17 -0.442182 -9.54496 -0.453336 -171.48 285.13 -1.9426 96.8776 -1.00495 -1.52354 -0.847661 33.5317 1759.85 174.165 661.7 74.9744 128.486 70.183 273.732 1762.01 1184.61 0.633554 -1.16339 0.223288 1.35067 1.45961 1.2936 11.1188 0.871643 3.67894 0.81386 2.4287 -48.9228 -0.0642798 -16.0476 -0.417961 -9.57013 -9.08382 0.127351 -3.11163 0.108314 -1.58553 55.4941 7.7793 21.912 5.69655 15.8601 -95.1782 0.903015 -26.3173 0.0687101 -14.143 146.343 7.90994 48.6094 2.87755 7.53414 2.87664 16.0702 -1543.08 -1.3545 -509.426 -0.429688 -9.27545 -0.440527 -166.656 277.253 -1.88634 94.2003 -0.976079 -1.47909 -0.823251 32.6044 1709.94 169.241 642.94 72.8547 124.853 68.1988 265.976 1712.1 1150.42 0.461002 -1.16592 -0.559145 2.28062 4.97501 -0.775416 8.08573 0.786527 3.02194 0.810001 2.16604 -49.0584 -0.0274371 -15.5739 -0.520623 -8.89138 22.7358 -1.79416 7.34281 -1.67935 4.01366 93.6713 2.04649 35.5395 4.9227 24.67 -324.507 2.38937 -100.485 2.74758 -58.2494 106.401 7.09156 38.3832 2.51745 7.39287 2.64499 14.7404 -1547.66 -0.579779 -500.044 -0.175034 -11.4359 -0.175137 -156.46 -693.818 34.7484 -226.673 12.6575 32.3623 10.5058 -72.2826 2885.98 57.9722 1055.42 31.5806 114.345 29.4001 417.7 1244.69 -203.421 0.447032 -1.13524 -0.541158 2.21397 4.83794 -0.754559 7.84898 0.764259 2.93378 0.787047 2.10316 -47.7198 -0.0266621 -15.1498 -0.505958 -8.6497 22.0489 -1.7438 7.12045 -1.63225 3.89118 90.9792 1.98791 34.5199 4.78298 23.9634 -315.452 2.32175 -97.6848 2.66966 -56.6269 103.322 6.89079 37.2743 2.44619 7.1834 2.57011 14.3157 -1504.93 -0.563402 -486.249 -0.17009 -11.1137 -0.17019 -152.152 -673.307 33.7735 -219.966 12.3022 31.455 10.2113 -70.1387 2803.5 56.3187 1025.29 30.6823 111.101 28.5638 405.789 1208.88 -201.334 -0.580996 1.44439 0.35777 -4.29494 -6.409 1.44636 -10.1794 -0.805163 -3.58729 -0.978449 -2.46947 60.839 0.0774947 19.811 0.385358 11.8748 -14.4744 -1.02939 -7.01505 -1.11252 -5.56542 -176.359 0.0285393 -62.5222 -2.19949 -41.505 418.192 -2.05211 132.388 2.25166 77.782 -133.904 -7.3041 -46.4004 -2.4678 -8.94447 -2.65206 -16.7172 1919.97 1.63308 630.801 0.538201 8.70934 0.563248 204.059 440.963 22.0668 191.688 13.7195 23.7901 7.18946 94.4976 -5433.1 -29.4063 -1896.77 -10.1187 -70.0746 -12.6425 -687.413 -1566.13 189.963 -0.56092 1.41235 0.339173 -4.16502 -6.2415 1.40957 -9.85963 -0.78224 -3.47518 -0.950544 -2.39317 59.3043 0.075306 19.3129 0.374643 11.5764 -13.8927 -0.998982 -6.75911 -1.07973 -5.373 -171.2 0.0306484 -60.696 -2.13492 -40.2954 406.82 -1.99369 128.797 2.18915 75.6749 -129.838 -7.0962 -44.9951 -2.39755 -8.68947 -2.57659 -16.2132 1869.6 1.58695 614.274 0.523 8.46692 0.547342 198.728 424.988 21.4165 185.097 13.3225 23.0903 6.97734 91.4338 -5275.96 -28.5155 -1841.95 -9.80978 -68.0449 -12.2635 -667.57 -1519.4 198.794 -0.528628 1.19335 0.294617 -3.60044 -3.99544 0.942338 -9.27166 -1.1541 -3.07233 -0.977733 -2.09955 50.2166 0.0322074 16.035 0.176321 9.57508 -11.9646 -2.15274 -4.15388 -1.12909 -2.21269 -147.889 -4.74798 -52.2264 -5.25421 -32.3384 260.635 0.648997 76.5819 1.65876 44.5351 -122.006 -10.3447 -40.5657 -3.93741 -8.9065 -3.72089 -13.46 1584.24 0.680155 513.827 0.19956 4.20741 0.248672 161.85 364.965 44.7381 125.131 14.0873 23.9318 15.7419 44.1533 -4556.49 -122.689 -1586.57 -58.1173 -128.811 -53.9589 -579.502 -1427.23 -231.454 -0.512566 1.16233 0.283684 -3.49607 -3.88673 0.916967 -8.99982 -1.12144 -2.98222 -0.950027 -2.03822 48.8543 0.0312976 15.6009 0.171392 9.31593 -11.5735 -2.09151 -4.01877 -1.09677 -2.13937 -143.656 -4.61292 -50.7324 -5.10501 -31.4133 253.407 0.630793 74.4641 1.61223 43.3046 -118.472 -10.0519 -39.3905 -3.826 -8.65414 -3.61559 -13.0699 1540.67 0.660943 499.707 0.193923 4.08966 0.241648 157.411 353.573 43.4657 121.235 13.6864 23.2471 15.2944 42.7848 -4426.64 -119.204 -1541.36 -56.468 -125.156 -52.4275 -562.999 -1386.14 -220.551 0.356703 -0.180861 1.69431 1.74579 0.228397 -1.64616 6.2436 0.194287 2.05987 0.104912 1.27328 -7.69843 0.00523318 -2.22357 -0.132628 -1.24559 -69.0484 3.0576 -22.8938 3.0741 -12.7738 71.6342 0.407722 21.9087 1.59332 13.0844 -15.1165 -0.874579 -7.74545 -0.894099 -5.3051 82.1043 1.8514 27.2191 0.642709 1.14068 0.565349 8.97896 -243.793 0.109595 -74.1457 0.0339294 -2.8664 0.0441466 -20.0756 2108.69 -56.8543 701.014 -20.8608 -57.039 -19.0894 232.275 2206.3 20.5489 698.631 2.0275 42.8332 3.82305 206.265 960.131 2161.02 0.343021 -0.184386 1.65479 1.68803 0.235333 -1.60367 6.03556 0.188627 1.99109 0.101693 1.23088 -7.66248 0.00508432 -2.22146 -0.129052 -1.24691 -67.2674 2.96991 -22.3037 2.9859 -12.4475 69.4369 0.393331 21.231 1.54591 12.6784 -15.126 -0.850298 -7.67408 -0.869934 -5.24449 79.507 1.7976 26.3572 0.624038 1.10622 0.548853 8.69404 -240.723 0.106477 -73.3273 0.0329639 -2.78902 0.0428911 -19.9366 2052.57 -55.2214 682.363 -20.2621 -55.4001 -18.5412 226.1 2140.4 19.9093 677.687 1.94751 41.574 3.6936 200.023 930.568 2085.98 0.232224 -0.0983324 1.0299 0.941249 0.974667 -1.30699 4.06925 -0.0456606 1.29327 0.127457 0.810555 -4.16967 0.00465952 -1.48223 0.200303 -0.893564 -41.951 0.52431 -13.8559 1.39481 -7.66737 38.6366 2.22159 11.9652 1.94418 7.18854 -63.6458 0.12385 -21.5071 -0.328903 -13.2605 53.531 -0.304939 17.3145 -0.101755 1.26199 -0.134769 5.43638 -131.88 0.0977385 -45.9474 0.038974 4.17018 0.0262095 -16.483 1280.95 -7.40856 424.751 -3.522 -25.0324 -2.75506 139.997 1190.14 52.2032 379.917 16.3806 45.3881 16.1232 114.599 626.11 1475.7 0.224325 -0.098759 1.0039 0.911522 0.952097 -1.27155 3.94253 -0.0444334 1.2528 0.123761 0.785269 -4.11924 0.00452749 -1.46288 0.194579 -0.881869 -40.8288 0.509013 -13.4855 1.3549 -7.46358 37.4806 2.15775 11.6054 1.88836 6.97195 -62.0095 0.12019 -20.9542 -0.320017 -12.9189 51.9155 -0.296876 16.7908 -0.0990694 1.2255 -0.131155 5.27118 -129.57 0.0949691 -45.1229 0.0378702 4.05101 0.0254659 -16.1762 1246.04 -7.18942 413.178 -3.41906 -24.315 -2.67393 136.185 1155.19 50.7063 368.735 15.9093 44.0874 15.6596 111.207 607.515 1428.81 0.258673 -0.108816 1.1508 1.06632 0.906289 -1.35957 4.53265 -0.0255594 1.3289 0.0997476 0.817941 -4.61476 -0.00961914 -1.83733 -0.0709505 -1.20507 -46.8761 0.72113 -15.3447 1.62642 -8.29821 43.771 1.93491 13.689 1.48339 8.12357 -59.1966 0.372946 -20.4246 -0.0563169 -12.636 59.6269 -0.117669 18.3066 -0.0749636 1.03521 -0.116962 5.04502 -145.963 -0.20254 -54.994 -0.0687413 -1.53823 -0.0526396 -22.5584 1431.33 -11.0311 471.811 -5.52286 -29.3522 -4.07342 153.581 1348.3 47.1874 433.153 15.9538 36.6474 14.5491 132.062 697.407 1646.02 0.249862 -0.10934 1.12177 1.03268 0.886262 -1.32283 4.3914 -0.024908 1.28694 0.096823 0.792154 -4.56003 -0.00934775 -1.81072 -0.0690173 -1.18624 -45.6224 0.700213 -14.9348 1.57991 -8.07816 42.462 1.87905 13.2778 1.44048 7.8789 -57.7059 0.362228 -19.909 -0.0551833 -12.3162 57.8265 -0.114965 17.7506 -0.0730582 1.00503 -0.113874 4.88946 -143.43 -0.196826 -53.9721 -0.0668018 -1.49627 -0.0511556 -22.0994 1392.33 -10.7084 458.961 -5.36296 -28.5115 -3.95464 149.403 1308.72 45.8295 420.412 15.4935 35.5915 14.129 128.158 676.687 1593.68 -16 0.141449 0.144423 0.950004 -0.60024 -1.02537 -0.0864473 2.40273 -0.0374269 0.778844 -0.0246951 0.43809 6.33317 0.0363936 1.86709 0.0506155 0.884763 -40.1033 -1.46089 -13.1408 -1.6443 -7.40001 -20.5052 2.0612 -7.09074 1.41157 -4.78043 74.3375 -0.203119 25.1695 -0.515079 14.8247 30.4894 -0.309377 9.98692 -0.109079 -0.190083 -0.115073 3.20947 206.231 0.805266 63.5121 0.213262 1.13672 0.218953 17.626 1271.57 32.2183 419.288 10.5865 37.0525 10.7641 136.687 -526.366 33.6003 -180.267 11.2673 22.5114 11.1299 -63.0597 343.568 1579.44 0.140941 0.149019 0.915927 -0.577226 -1.01181 -0.0790935 2.3657 -0.0363945 0.767126 -0.0239752 0.431905 6.34539 0.0354579 1.87787 0.0493585 0.897775 -38.8402 -1.42075 -12.7259 -1.5988 -7.16385 -19.8339 2.00647 -6.85977 1.37442 -4.62735 72.837 -0.197314 24.6592 -0.500411 14.5266 29.9003 -0.300839 9.79555 -0.106071 -0.184504 -0.1119 3.14908 204.614 0.784534 63.1171 0.207849 1.10839 0.213395 17.5919 1233.38 31.3336 406.681 10.2957 36.0284 10.4686 132.567 -510.122 32.7091 -174.717 10.9687 21.9203 10.8346 -61.1261 336.259 1549.75 0.136012 0.140991 0.8912 -0.614025 -0.776858 -0.129015 2.31177 -0.0320412 0.850261 -0.0857408 0.562486 6.1904 0.0188808 2.33073 -0.14259 1.52752 -37.6101 -0.845345 -12.3581 -1.04723 -6.98515 -20.974 -0.208768 -7.32578 -0.354992 -4.65858 56.3992 1.6569 18.7004 -0.180998 11.1931 29.341 -0.264152 10.4627 -0.0971326 -0.706178 -0.0944499 3.94373 201.665 0.426527 73.0334 0.0988124 -3.03806 0.128531 28.2314 1192.4 19.1151 393.907 6.49535 24.2805 6.06411 128.918 -538.382 -5.32215 -185.631 -1.82598 -7.78705 -1.74938 -65.8584 330.66 1527.21 0.135849 0.146185 0.858222 -0.590237 -0.770879 -0.120211 2.27887 -0.0311536 0.837164 -0.0833636 0.553266 6.21739 0.0184226 2.3326 -0.138605 1.52531 -36.4042 -0.821857 -11.9608 -1.01785 -6.75812 -20.2831 -0.201917 -7.08614 -0.344206 -4.50741 55.4153 1.61232 18.3755 -0.17534 10.9995 28.7971 -0.256831 10.2631 -0.0944451 -0.686588 -0.0918326 3.86501 200.407 0.416123 72.459 0.0965218 -2.95311 0.125446 27.9362 1156.14 18.5848 381.914 6.31519 23.6013 5.89575 124.984 -521.695 -5.15748 -179.897 -1.76934 -7.55605 -1.6953 -63.8356 323.82 1499.71 0.10456 0.109364 0.657223 -0.553587 0.0567568 -0.410066 1.7791 -0.0472978 0.632662 -0.0191744 0.425266 4.81364 -0.0552395 1.7698 0.101299 1.25477 -27.7209 -1.06276 -8.79178 -1.07318 -4.68822 -18.9099 0.234771 -5.62367 0.247646 -3.14929 -3.85317 0.718521 -0.672102 0.0446885 -0.312745 22.5884 -0.394426 7.87153 -0.133472 -0.148229 -0.143011 2.8648 156.94 -1.17882 55.9129 -0.444758 2.22139 -0.412352 21.1432 878.713 23.3896 283.577 7.58097 24.2692 7.73035 88.2628 -485.403 2.44728 -150.557 1.32638 2.70379 0.425263 -42.9584 254.606 1179.74 0.104882 0.114474 0.631508 -0.532184 0.0417193 -0.3942 1.75753 -0.0459988 0.624424 -0.0186067 0.419137 4.85761 -0.0536947 1.78008 0.098663 1.25586 -26.8025 -1.03344 -8.49769 -1.0432 -4.52737 -18.2878 0.229478 -5.43445 0.24198 -3.04162 -3.26113 0.699335 -0.490979 0.0441515 -0.205961 22.2012 -0.383592 7.73342 -0.129805 -0.143806 -0.139084 2.81239 156.455 -1.14584 55.6558 -0.432359 2.16354 -0.400821 20.991 851.363 22.7448 274.712 7.37182 23.5925 7.51726 85.4759 -470.37 2.39928 -145.846 1.29685 2.64841 0.419713 -41.581 249.605 1160.2 -0.00240852 -0.00796564 0.0463439 0.0863092 -0.797415 0.384462 -0.0442623 -0.0106764 -0.00837551 0.00750189 -0.000236379 -0.367683 -0.0557146 -0.0801086 0.029446 -0.0197495 -1.98326 0.0739798 -0.645578 -0.249545 -0.389147 2.9421 0.383373 1.01621 -0.471345 0.686897 57.5426 -0.815507 19.1162 -0.155723 12.0442 -0.575723 -0.0902721 -0.138253 -0.0329597 0.0629737 -0.0318033 -0.0095152 -12.1687 -1.20477 -3.14149 -0.423433 0.633494 -0.411252 -0.425647 63.1691 -1.49905 20.74 -0.296166 5.39259 -0.376575 6.70642 75.469 6.81144 25.8263 2.40266 -7.83512 2.38162 9.07653 -6.56645 -48.5434 -0.00318262 -0.00989747 0.0471911 0.0822674 -0.772214 0.372779 -0.0501496 -0.0103917 -0.0105178 0.00728581 -0.00166501 -0.404116 -0.0542175 -0.0934294 0.0286192 -0.0285491 -1.974 0.0718368 -0.642937 -0.243021 -0.387593 2.8332 0.372699 0.978873 -0.45885 0.662344 55.8535 -0.793483 18.5548 -0.151683 11.6917 -0.619955 -0.0878646 -0.15451 -0.0320797 0.0611592 -0.0309552 -0.0159648 -12.8413 -1.1724 -3.39103 -0.412051 0.615702 -0.400203 -0.526046 62.3983 -1.45551 20.4922 -0.287153 5.2515 -0.365411 6.62977 72.9241 6.62199 24.9587 2.33584 -7.62756 2.31549 8.77383 -6.89368 -50.5353 0.000680512 0.00206196 -0.011064 -0.0222538 0.194037 -0.0913508 0.0124064 -0.012249 0.00399372 -0.0370722 0.00678398 0.0950818 0.0171727 0.0316819 -0.104413 0.0473097 0.473839 0.70892 0.179487 1.05572 0.103217 -0.75863 -1.01648 -0.251482 -0.112795 -0.221554 -14.0012 0.510597 -4.13809 -0.393093 -2.42616 0.160984 -0.103381 0.0525203 -0.0338017 -0.312899 -0.0365498 0.0165924 3.14583 0.371285 1.04896 0.108675 -2.25497 0.113255 0.348486 -15.0961 -15.0122 -5.4905 -5.05979 -22.3598 -4.92974 -2.14716 -19.4603 -17.475 -6.47881 -6.14645 -1.99373 -5.99941 -2.15405 1.834 12.995 0.00087594 0.00255331 -0.0113 -0.0212168 0.187864 -0.088553 0.0138759 -0.0119159 0.00448918 -0.0360643 0.00696578 0.104327 0.0167106 0.0347706 -0.101576 0.0484062 0.472334 0.689744 0.178408 1.02717 0.102711 -0.730639 -0.988865 -0.242171 -0.109668 -0.214037 -13.5888 0.496779 -4.01491 -0.382395 -2.35375 0.171867 -0.10057 0.0561939 -0.0328824 -0.304392 -0.0355558 0.0178519 3.31597 0.361293 1.10581 0.105754 -2.1937 0.11021 0.367563 -14.9268 -14.6061 -5.42177 -4.92293 -21.7551 -4.79639 -2.11575 -18.8056 -17.0002 -6.26049 -5.97946 -1.93849 -5.83643 -2.08122 1.91301 13.4855 0.000356734 0.00107702 -0.005757 -0.0116228 0.101058 -0.0475242 0.00650173 0.00951792 0.0021098 0.00505583 0.00284868 0.0496631 0.0863158 0.0196856 0.0794687 0.02383 0.246566 -0.000456905 0.0941107 0.231327 0.0512135 -0.396221 -0.649395 -0.128724 -0.158624 -0.113675 -7.29208 -0.360461 -2.67013 -0.236294 -1.81533 0.0843587 0.0803788 0.0276637 0.0265826 0.0427395 0.0264775 0.00904518 1.64312 1.86485 0.615671 0.616554 1.71713 0.630781 0.253531 -7.85549 0.00146477 -2.87215 0.0569612 -4.90762 0.0627977 -1.12214 -10.1638 -11.1568 -3.33888 -3.84464 -2.74934 -3.80818 -1.07718 0.961009 6.79757 0.000458746 0.00133359 -0.0058808 -0.0110813 0.0978416 -0.046068 0.00726845 0.00926061 0.00236786 0.00492052 0.00296242 0.0544904 0.0839785 0.0212134 0.077319 0.0244262 0.245804 -0.000426135 0.0935368 0.22509 0.051022 -0.381603 -0.631759 -0.123932 -0.154289 -0.109804 -7.07721 -0.350683 -2.59201 -0.229867 -1.76266 0.0900336 0.0782058 0.0295755 0.025864 0.0415957 0.0257618 0.00969251 1.73195 1.81435 0.643515 0.599859 1.67068 0.613701 0.261554 -7.76783 0.00103609 -2.83613 0.0552861 -4.7753 0.0609683 -1.10571 -9.82191 -10.8538 -3.22608 -3.74023 -2.6742 -3.70477 -1.04045 1.00218 7.05341 -0.153993 -0.134957 -1.0428 0.373567 0.839768 0.376413 -2.61009 -0.0158609 -0.796541 0.0197095 -0.515384 -5.89492 -0.1512 -1.63689 0.0250539 -1.01695 44.0571 1.2252 14.9724 1.26383 8.46985 12.7579 -1.13664 4.49469 -0.302663 2.81578 -60.8469 0.339062 -20.0506 0.871608 -11.8958 -33.0967 -0.141087 -10.4227 -0.051229 0.146443 -0.0428784 -3.06017 -191.714 -3.28406 -56.8531 -1.1078 0.501126 -1.06168 -14.1759 -1397.32 -27.3634 -472.096 -9.09014 -29.2299 -9.16436 -161.657 327.463 -18.4083 113.569 -5.89515 -4.14688 -6.15142 40.5862 -372.812 -1642.89 -0.152102 -0.137139 -1.00882 0.358813 0.826774 0.362774 -2.55863 -0.0154436 -0.781397 0.0191406 -0.505319 -5.86132 -0.147137 -1.63465 0.0242964 -1.01477 42.7423 1.19162 14.5263 1.22894 8.21588 12.3329 -1.10661 4.34626 -0.295217 2.72333 -59.5507 0.329667 -19.6251 0.847501 -11.6445 -32.3625 -0.13737 -10.1946 -0.0498766 0.142181 -0.0417539 -2.99548 -189.244 -3.19581 -56.2224 -1.07803 0.485847 -1.03316 -14.0961 -1356.9 -26.6139 -458.448 -8.84112 -28.4241 -8.91341 -156.99 317.23 -17.9227 110.035 -5.74004 -4.04745 -5.98904 39.3321 -364.083 -1607.37 0.134321 0.120609 0.875938 -0.398138 -0.268171 -0.49117 2.27881 0.0411607 0.799561 0.0176052 0.543502 5.28095 0.137339 2.0024 0.18079 1.40067 -36.992 -0.511578 -12.648 -0.662868 -7.17615 -13.596 0.0197104 -3.96546 0.330982 -2.27086 19.5691 -0.986694 6.66379 -0.825555 4.13895 28.905 0.353789 9.98192 0.125298 0.166086 0.127116 3.55459 171.883 2.98281 62.5565 1.04155 3.94165 1.07039 24.3728 1173.08 12.0352 397.955 4.49167 16.1161 3.91445 137.329 -348.964 -0.793898 -106.903 -0.0393363 4.56391 -0.503318 -29.6298 325.647 1444.94 0.133175 0.123723 0.845951 -0.382288 -0.271577 -0.474101 2.23812 0.040059 0.784935 0.0171661 0.533039 5.27574 0.133655 1.99418 0.175976 1.39046 -35.8574 -0.497304 -12.2611 -0.644196 -6.95496 -13.1408 0.0200215 -3.82889 0.322839 -2.19167 19.4244 -0.959731 6.61202 -0.802651 4.10451 28.2996 0.344317 9.77088 0.121942 0.161907 0.123712 3.4782 170.204 2.90279 61.856 1.0136 3.8367 1.04167 24.045 1138.49 11.7004 386.237 4.36701 15.6644 3.80552 133.295 -338.022 -0.757906 -103.507 -0.0331989 4.45438 -0.484954 -28.6583 318.324 1415.62 0.139606 0.125052 0.916068 -0.39851 -0.395902 -0.457806 2.36821 0.0118511 0.771294 -0.00233428 0.46827 5.47385 0.100559 1.86185 0.0355205 1.09449 -38.6889 -1.00535 -13.005 -1.1046 -7.26053 -13.6081 0.656478 -4.92767 0.394923 -3.43962 28.7996 -1.37509 8.69438 -1.29725 4.87027 30.0378 0.106573 9.86964 0.0428836 -0.00157979 0.0363437 3.20527 178.144 2.18883 60.2193 0.729048 0.804686 0.743747 20.7233 1226.92 22.5362 411.496 7.63598 25.5566 7.56097 138.939 -349.271 10.1127 -123.419 3.73336 5.65825 3.7236 -45.7276 338.402 1500.48 0.138351 0.128132 0.884909 -0.382582 -0.39599 -0.441591 2.32538 0.0115438 0.757529 -0.00223249 0.459903 5.46527 0.0978724 1.85806 0.0346451 1.09294 -37.5065 -0.977691 -12.6078 -1.07394 -7.03669 -13.1515 0.639545 -4.76463 0.385058 -3.32852 28.4098 -1.33759 8.58931 -1.26156 4.81707 29.404 0.103802 9.66243 0.0417613 -0.00121166 0.0354003 3.13861 176.336 2.13034 59.5955 0.70957 0.784762 0.723878 20.4988 1190.83 21.9167 399.399 7.42608 24.8489 7.35319 134.857 -338.301 9.85335 -119.569 3.63733 5.51925 3.62748 -44.3175 330.754 1469.78 0.00583746 0.0156567 -0.0219374 -0.0701479 0.384336 -0.168526 0.102459 0.0160569 0.0249838 -0.00700857 0.0108873 0.701918 0.0767407 0.18378 -0.0311532 0.0910371 0.952527 -0.107328 0.311227 0.248063 0.214839 -2.38721 -0.317423 -0.818806 0.396722 -0.571832 -27.6948 0.0811533 -9.18876 -0.0116332 -5.63468 1.31399 0.13586 0.361028 0.0496403 -0.0583629 0.0481154 0.0679484 23.0204 1.66 6.59353 0.585954 -0.66811 0.569863 1.4652 -30.4826 2.23831 -10.0337 0.505487 -5.3029 0.603686 -3.26234 -61.2009 -5.63532 -20.8455 -2.11115 6.60223 -1.98642 -7.25684 14.8844 99.6669 0.00658764 0.0175566 -0.0236189 -0.066404 0.370035 -0.162591 0.107351 0.0156268 0.0268708 -0.0068048 0.0121453 0.733108 0.0746749 0.195565 -0.0302777 0.0986723 0.974859 -0.10427 0.318867 0.241599 0.218748 -2.29095 -0.308513 -0.786017 0.386272 -0.549909 -26.8039 0.0790362 -8.89286 -0.0111239 -5.45368 1.34314 0.13222 0.372893 0.0483093 -0.0566645 0.0468264 0.0733659 23.4813 1.61531 6.77703 0.570175 -0.649329 0.554523 1.54663 -30.675 2.17449 -10.1018 0.49072 -5.16466 0.586289 -3.28766 -59.0017 -5.47733 -20.0991 -2.05209 6.42847 -1.93087 -6.99879 15.0278 100.545 0.0132005 0.0228124 0.0254499 -0.232491 -0.0114705 0.227296 0.229201 -0.0239932 0.0796814 -0.0570903 0.0380232 1.02687 0.0327487 0.348735 -0.15597 0.162905 -1.03719 0.802638 -0.417541 1.17175 -0.20134 -7.93904 1.05762 -2.80593 0.967011 -1.77548 0.94395 1.60701 -0.0589824 1.70753 -0.160523 2.92929 -0.201929 1.00512 -0.0663006 -0.480219 -0.0687574 0.353105 33.7209 0.710642 11.386 0.214848 -3.36226 0.220463 3.88714 32.4929 -16.9461 12.3559 -5.68419 -24.7305 -5.54176 5.1415 -203.767 17.4559 -70.8231 5.60519 15.9189 5.67474 -25.3519 33.1256 183.106 0.0143144 0.0259596 0.0210731 -0.223205 -0.0174557 0.223354 0.235414 -0.0233349 0.081676 -0.0555208 0.0395088 1.08039 0.0318836 0.366445 -0.151693 0.174857 -0.931091 0.781129 -0.380184 1.14041 -0.180119 -7.67275 1.02946 -2.71272 0.941293 -1.71696 1.14579 1.5636 0.0185958 1.66157 -0.110323 2.95481 -0.196389 1.01295 -0.0644808 -0.467016 -0.06687 0.355296 34.5644 0.691866 11.6642 0.209187 -3.27005 0.214655 3.97805 29.9625 -16.492 11.4701 -5.53188 -24.0692 -5.39327 4.81793 -197.369 16.9914 -68.6097 5.45628 15.4959 5.52375 -24.5654 33.1136 183.942 0.0233204 0.0404084 0.0391777 -0.401809 0.0207694 0.39028 0.405013 0.0169543 0.127263 0.00638725 0.0693367 1.81939 0.133239 0.572221 0.0660013 0.316027 -1.58706 -0.0286492 -0.456209 0.130239 -0.174453 -13.7194 0.693114 -4.65036 0.608182 -2.90425 -1.29499 -1.37997 -0.00367234 -0.538066 0.22715 5.17666 0.144285 1.66193 0.0472432 0.0570993 0.0451107 0.513061 59.7508 2.884 19.1886 0.945792 1.43858 0.945215 5.92054 49.6134 0.655876 15.0064 0.178869 -2.66907 0.324526 3.97175 -352.117 10.7311 -118.984 3.36604 9.30234 3.50291 -40.5974 58.5421 323.951 0.0253115 0.046025 0.031544 -0.385598 0.00898431 0.383656 0.416183 0.0165092 0.131218 0.00625414 0.0719423 1.91508 0.129669 0.605127 0.0643031 0.336634 -1.40502 -0.0274409 -0.397428 0.127455 -0.141626 -13.2565 0.67522 -4.49373 0.592569 -2.80699 -0.854531 -1.34234 0.131857 -0.522924 0.30272 5.22336 0.140496 1.67941 0.0460042 0.0558895 0.0439313 0.520118 61.2639 2.80671 19.7145 0.92045 1.40155 0.919897 6.1099 45.328 0.628966 13.6178 0.170934 -2.61251 0.312733 3.53572 -341.014 10.4555 -115.235 3.28016 9.06513 3.41295 -39.32 58.5343 325.508 0.236503 -0.0159436 1.26589 0.843113 0.449674 -1.37602 3.98286 0.0731125 1.24353 0.129128 0.750529 -0.759078 0.0807312 -0.559071 0.0607319 -0.432805 -53.6245 1.4525 -18.0901 2.21251 -10.4466 28.8402 0.980754 10.7213 0.445802 6.72691 -32.6825 -0.349584 -10.9116 -0.166766 -7.47568 50.3956 0.628165 16.1051 0.200987 1.1205 0.203705 4.89063 -25.3562 1.74159 -15.0686 0.6012 1.30642 0.571719 -9.54263 1702.26 -28.9617 572.288 -10.5405 -43.7585 -9.67277 194.08 740.655 19.2043 266.47 6.66391 9.98585 6.21837 101.566 567.065 1799.67 0.227588 -0.0219238 1.23787 0.815181 0.44821 -1.34251 3.85377 0.0711175 1.20276 0.125591 0.725906 -0.877032 0.0785055 -0.590173 0.0589997 -0.448946 -52.3042 1.41272 -17.6442 2.15184 -10.1904 27.9716 0.953328 10.4015 0.432892 6.52689 -32.1841 -0.340337 -10.7453 -0.162782 -7.35117 48.8513 0.611026 15.609 0.195501 1.08981 0.198143 4.73807 -27.6616 1.69358 -15.6595 0.584633 1.26915 0.555943 -9.61823 1658.95 -28.1682 557.718 -10.2519 -42.5576 -9.40779 189.134 719.092 18.6693 258.748 6.47824 9.70103 6.04511 98.6446 550.19 1741.03 -0.205798 0.0137903 -1.09387 -0.701425 -0.652612 1.32497 -3.46653 -0.0034635 -1.2157 -0.0453555 -0.776862 0.651929 -0.0371857 -0.00659186 0.0673816 -0.13063 46.3331 -0.440697 15.5198 -1.49571 8.9714 -23.995 -1.7212 -8.41852 -0.913911 -5.27337 47.3041 0.164193 15.6012 0.299034 9.66626 -43.8656 -0.0387113 -15.1445 0.00366018 -0.409286 -0.0143188 -5.38809 21.7316 -0.801231 2.41116 -0.247375 1.46042 -0.26565 -2.39391 -1470.76 7.79823 -492.119 3.29594 29.0096 2.62627 -165.398 -616.236 -31.484 -213.115 -10.179 -17.6098 -10.1143 -76.3287 -493.606 -1567.35 -0.198219 0.0185399 -1.06925 -0.678355 -0.643493 1.29208 -3.35568 -0.00335867 -1.17711 -0.0440959 -0.752386 0.744942 -0.0361477 0.030542 0.0656246 -0.104822 45.1837 -0.428425 15.1346 -1.45461 8.74973 -23.2752 -1.67388 -8.16702 -0.888482 -5.1163 46.3316 0.159925 15.2818 0.291358 9.4667 -42.5342 -0.0375696 -14.6864 0.00359248 -0.397937 -0.0138979 -5.22608 23.5337 -0.778862 3.14417 -0.240452 1.42234 -0.258224 -2.06202 -1433.15 7.57993 -479.532 3.20427 28.2114 2.55281 -161.167 -598.344 -30.6192 -206.94 -9.89907 -17.1212 -9.83645 -74.1249 -479.024 -1516.98 0.280773 -0.030981 1.55844 1.13657 -0.0364429 -1.49482 4.72408 0.0328773 1.54612 0.111632 0.937755 -1.45018 -0.0415372 -0.437561 0.0736756 -0.334008 -66.0411 1.63551 -22.2852 2.35071 -12.8633 38.868 -0.302417 13.4914 -0.833816 8.25821 2.32076 0.154991 0.616753 0.544322 -0.120121 59.7561 0.290472 19.6971 0.0736465 0.978375 0.088775 6.42848 -48.1981 -0.901964 -15.0854 -0.329071 1.58111 -0.306248 -4.28636 2096.67 -32.4238 705.02 -12.0744 -45.9757 -10.9167 239.277 998.09 -1.94084 342.687 -1.78647 -11.1175 -0.84003 120.929 672.289 2093.39 0.269181 -0.0403334 1.52619 1.09769 -0.0184136 -1.46032 4.56244 0.0319645 1.49297 0.108546 0.905532 -1.63106 -0.040472 -0.49922 0.0715418 -0.369255 -64.4626 1.59053 -21.7518 2.28588 -12.5574 37.6763 -0.295571 13.0793 -0.81254 8.00623 1.64229 0.150431 0.394382 0.52872 -0.240971 57.8528 0.282416 19.0684 0.0715882 0.95135 0.0863039 6.22244 -51.6485 -0.878827 -16.2648 -0.320591 1.5353 -0.298399 -4.70139 2044.32 -31.5313 687.406 -11.7425 -44.7059 -10.6163 233.292 968.671 -1.91136 332.605 -1.74616 -10.8388 -0.824808 117.382 651.673 2020.96 -0.0241331 -0.0406107 -0.0457675 0.43828 -0.0543879 -0.405539 -0.41911 -0.0207497 -0.13359 -0.00660819 -0.0812644 -1.83058 -0.0834888 -0.555931 -0.090406 -0.338299 1.86351 0.106126 0.669733 -0.569763 0.303219 14.9674 -0.368597 5.09865 -0.559729 3.14322 3.71688 -2.9472 0.920408 -3.13447 0.564409 -5.35678 -0.176369 -1.73578 -0.064081 -0.059075 -0.0630355 -0.542772 -60.1397 -1.80927 -18.8859 -0.639179 -1.96589 -0.631076 -5.49383 -58.3607 -2.30382 -20.4913 -0.5667 11.9512 -0.70879 -7.51287 384.17 -5.0682 130.247 -2.16166 -8.37066 -1.85227 44.8465 -60.5786 -331.502 -0.0261895 -0.0464453 -0.0377365 0.420904 -0.0413181 -0.398633 -0.430637 -0.0202023 -0.13762 -0.00647043 -0.083696 -1.93079 -0.0812675 -0.59089 -0.0880494 -0.359274 1.66936 0.102804 0.603621 -0.555093 0.265968 14.4676 -0.359527 4.92885 -0.545458 3.03887 3.19729 -2.86758 0.755528 -3.05011 0.464668 -5.40483 -0.171715 -1.75333 -0.062387 -0.0578229 -0.0613718 -0.549723 -61.7466 -1.76113 -19.4548 -0.622156 -1.91463 -0.614281 -5.7064 -53.7404 -2.23195 -18.9214 -0.548153 11.6436 -0.686485 -6.96995 372.146 -4.94659 126.176 -2.10859 -8.1592 -1.80721 43.4481 -60.5682 -333.198 0.00429561 0.011829 -0.017028 -0.0440171 0.250983 -0.107943 0.0753524 0.0185993 0.0321128 0.0477909 0.0163478 0.529528 -0.0241057 0.209601 0.124052 0.10721 0.738101 -0.863616 0.19274 -1.22063 0.12633 -1.4964 1.20932 -0.47459 0.2877 -0.28712 -18.0804 0.0570658 -6.39878 0.146154 -4.07434 0.96619 0.157247 0.381451 0.0513176 0.404094 0.0557052 0.166437 17.3584 -0.519136 6.50434 -0.148968 2.68361 -0.156444 2.64786 -23.6076 18.244 -6.74624 6.25434 25.7782 5.96583 -1.48867 -38.3497 20.5912 -12.3999 7.16875 4.80705 6.96549 -3.87926 10.9436 74.2282 0.00483741 0.0131926 -0.0182157 -0.0414888 0.241366 -0.104026 0.0788676 0.0180988 0.0331005 0.0465059 0.0170301 0.551562 -0.0234425 0.216069 0.120713 0.111625 0.752985 -0.840105 0.199165 -1.18736 0.129957 -1.43297 1.17677 -0.454047 0.280122 -0.274683 -17.4888 0.0555788 -6.1914 0.142334 -3.94343 0.986927 0.153017 0.3868 0.0499373 0.393228 0.0542064 0.167186 17.674 -0.504852 6.59052 -0.144859 2.61138 -0.15213 2.66389 -23.7058 17.7473 -6.80982 6.08408 25.0757 5.80341 -1.53074 -36.9186 20.037 -11.9323 6.97582 4.68052 6.77798 -3.72965 11.0432 74.8103 -0.00608416 -0.0103225 -0.0131345 0.11115 0.00634624 -0.106395 -0.105657 0.0187565 -0.0387528 0.0150945 -0.0208893 -0.465115 0.136545 -0.16098 0.170115 -0.0813253 0.537365 0.00269766 0.162265 0.378476 0.0551169 3.7959 0.594929 1.52294 0.436697 0.948985 -0.511921 -1.16129 -0.291706 -0.996604 -0.181433 -1.35041 0.158064 -0.480428 0.0524239 0.126615 0.0529602 -0.181027 -15.2784 2.94838 -5.22409 0.979286 3.67177 1.01953 -1.82836 -16.8572 -0.0741211 -5.26551 0.0526795 -8.03569 0.00847911 -1.51589 97.4306 10.5068 36.97 3.34566 7.78917 3.436 15.2128 -15.2714 -83.8276 -0.00660156 -0.0117886 -0.0110692 0.106754 0.00909326 -0.10454 -0.108554 0.0182445 -0.0396285 0.0146751 -0.0214897 -0.490224 0.132835 -0.16921 0.165482 -0.0867093 0.486641 0.00251221 0.145794 0.368026 0.0463145 3.66933 0.578576 1.47371 0.424637 0.918441 -0.603489 -1.12988 -0.319027 -0.969743 -0.197774 -1.36245 0.153749 -0.483668 0.0509925 0.123096 0.0515138 -0.181573 -15.6791 2.86826 -5.35456 0.952673 3.57176 0.991823 -1.8698 -15.6354 -0.069736 -4.86741 0.0520551 -7.81383 0.0090292 -1.3894 94.3841 10.2181 35.8318 3.25361 7.57422 3.34159 14.7544 -15.2682 -84.2444 -0.203908 -0.0798455 -1.30164 -0.354153 0.343518 1.05904 -3.43998 -0.101172 -1.11297 -0.0324806 -0.646807 -3.4288 -0.0840637 -0.891487 0.0329189 -0.407884 55.0897 -1.82366 18.3161 -0.7859 10.5097 -12.1198 0.735861 -3.17904 0.807533 -1.89196 -24.7583 -0.866184 -8.411 -0.426722 -4.73047 -43.552 -0.863607 -14.2472 -0.298419 -0.300422 -0.292228 -4.56015 -110.882 -1.82614 -31.5493 -0.627555 0.688211 -0.600515 -6.82354 -1748.26 36.7666 -582.077 12.444 13.4998 12.1678 -193.337 -311.297 11.5942 -89.2747 4.48147 12.845 3.61739 -20.4058 -490.203 -1848.35 -0.197632 -0.0757606 -1.26825 -0.343032 0.330997 1.03147 -3.34042 -0.0984265 -1.08069 -0.031589 -0.627995 -3.29438 -0.0817743 -0.853471 0.0320528 -0.38848 53.6366 -1.77412 17.833 -0.76439 10.2329 -11.7652 0.716174 -3.08413 0.785899 -1.83538 -23.9713 -0.842644 -8.1443 -0.414998 -4.57888 -42.3183 -0.84017 -13.8432 -0.29032 -0.292184 -0.284297 -4.43058 -106.981 -1.77641 -30.395 -0.610466 0.67012 -0.584157 -6.53851 -1701.72 35.7677 -566.584 12.1059 13.1294 11.8372 -188.192 -302.414 11.2843 -86.7054 4.36155 12.5011 3.52079 -19.8021 -476.467 -1795.3 -0.177566 -0.0726352 -1.10824 -0.242373 -0.0841097 1.05964 -2.99749 -0.0788169 -1.0771 -0.095925 -0.626499 -3.13256 -0.123845 -1.33027 -0.303646 -0.724343 46.8926 -0.99966 15.6171 -0.526799 8.97697 -8.29992 -1.59086 -1.90573 -1.49265 -0.729762 6.09246 0.442218 1.21244 0.184553 0.68264 -37.958 -0.673656 -13.3232 -0.237999 -0.832729 -0.245548 -4.88355 -101.448 -2.68471 -40.0151 -0.93807 -6.58077 -0.982832 -17.483 -1488 19.6057 -495.982 6.15471 8.48441 6.52749 -165.12 -213.231 -27.9436 -56.505 -8.50465 -26.2455 -9.20532 -9.55809 -427.285 -1621.81 -0.172549 -0.0701427 -1.07872 -0.23539 -0.0827069 1.03123 -2.91454 -0.07668 -1.04734 -0.0933224 -0.609171 -3.03635 -0.120486 -1.29044 -0.29541 -0.702436 45.6328 -0.972536 15.1975 -0.512465 8.7359 -8.06788 -1.54768 -1.8517 -1.45214 -0.708537 5.95903 0.430253 1.19016 0.179596 0.670524 -36.9148 -0.655392 -12.9573 -0.231547 -0.810136 -0.238891 -4.74958 -98.4541 -2.61189 -38.8491 -0.912627 -6.40228 -0.956176 -16.9819 -1447.91 19.0737 -482.618 5.98768 8.25326 6.35037 -160.671 -207.33 -27.1851 -54.9328 -8.27377 -25.5331 -8.95548 -9.28523 -415.582 -1577.06 0.189065 0.0766402 1.18811 0.283027 -0.0810523 -1.05517 3.19105 0.0928196 1.12495 0.0336815 0.688576 3.30149 0.0395999 1.30669 -0.0861202 0.881764 -50.2757 1.7593 -16.3947 0.786254 -9.30833 9.6901 -1.14804 2.47762 -0.922427 1.5257 5.828 -0.582701 2.68731 -0.407128 1.61141 40.4066 0.792409 13.9994 0.279841 0.308677 0.281837 5.03478 106.878 0.86524 40.1002 0.30288 -1.83831 0.330635 16.4701 1595.39 -35.5637 524.393 -11.7493 -13.7808 -11.6268 169.621 248.928 -18.8569 70.2921 -6.90084 -15.0107 -5.99893 15.4478 454.835 1723.89 0.18359 0.0736637 1.15679 0.274644 -0.0773517 -1.02711 3.10161 0.0903024 1.09347 0.0327634 0.669315 3.19259 0.0385214 1.26479 -0.0837985 0.853959 -48.9319 1.71156 -15.9566 0.764847 -9.05985 9.41529 -1.11704 2.40638 -0.897547 1.48187 5.61573 -0.566943 2.59633 -0.396171 1.55678 39.2866 0.770919 13.6117 0.272252 0.300267 0.274193 4.89553 103.561 0.841677 38.8733 0.294633 -1.78875 0.321636 15.9769 1552.55 -34.5987 510.314 -11.4305 -13.4053 -11.3113 165.068 241.973 -18.3479 68.317 -6.71455 -14.6059 -5.83703 15.0054 442.297 1675.79 -0.0175168 -0.015111 -0.131696 0.250934 -0.0766231 0.0488085 -0.299037 0.0270904 -0.0901114 0.00254775 -0.023073 -0.674156 0.098548 -0.151675 0.112749 0.0153006 5.55138 -0.0284348 1.82336 0.474249 1.02064 8.58343 0.663875 2.9872 0.468539 1.76335 5.4761 1.31439 2.06383 1.00965 1.45904 -3.80086 0.227896 -1.18744 0.0842328 0.0192071 0.08078 -0.338959 -22.0756 2.12689 -5.78476 0.749676 2.43105 0.747116 -0.84313 -175.934 0.419763 -58.1038 0.148174 -10.3459 0.0607026 -19.0128 220.432 12.0875 75.8175 4.23388 8.72511 3.74327 26.7416 -42.8647 -189.132 -0.0178012 -0.0166436 -0.126225 0.242594 -0.0712993 0.0463422 -0.297342 0.0263521 -0.089812 0.00246714 -0.0237455 -0.697844 0.095866 -0.161574 0.109667 0.0064445 5.36071 -0.0277892 1.76052 0.461182 0.984849 8.32445 0.645628 2.89739 0.455591 1.7102 5.2104 1.27871 1.96871 0.982127 1.39585 -3.75197 0.221685 -1.17335 0.0819383 0.018589 0.0785785 -0.33584 -22.3837 2.069 -5.93064 0.729277 2.36461 0.726784 -0.921503 -170.316 0.411032 -56.2451 0.145052 -10.0609 0.0599253 -18.4026 214.006 11.7555 73.6112 4.11761 8.48436 3.6404 25.9656 -42.1599 -186.998 0.00339146 0.00292594 0.0252316 -0.0481183 0.0150302 -0.00991922 0.0578795 0.0319617 0.0231665 0.109474 0.00323677 0.130422 -0.0291805 0.0630286 0.293944 -0.00894994 -1.06366 -0.256774 -0.372776 -0.800881 -0.204461 -1.64598 -1.68255 -0.353169 -0.628503 -0.219648 -1.07465 -0.711208 -0.423147 -0.19434 -0.340625 0.735595 0.270013 0.278145 0.0887478 0.924731 0.0931632 0.114014 4.26952 -0.629993 1.84643 -0.181336 6.35103 -0.188284 0.89433 33.7101 5.4666 11.6284 1.85925 17.0019 1.69618 4.13416 -42.2709 -28.9586 -10.7763 -9.79971 -10.9001 -9.67969 -1.50416 8.29536 36.5945 0.00344242 0.00321221 0.0241899 -0.0465245 0.0140116 -0.00943515 0.0575173 0.0310964 0.0229419 0.106509 0.00339331 0.134785 -0.0283876 0.0639574 0.285984 -0.00711852 -1.02726 -0.249792 -0.360146 -0.779138 -0.19739 -1.59641 -1.6369 -0.341931 -0.611424 -0.212685 -1.02345 -0.691923 -0.404304 -0.189043 -0.326943 0.725846 0.262702 0.274012 0.0863451 0.89969 0.090641 0.112066 4.32443 -0.612874 1.85336 -0.176406 6.17903 -0.183166 0.889147 32.6364 5.31796 11.2598 1.8087 16.5403 1.65005 4.00424 -41.0404 -28.173 -10.4557 -9.53386 -10.6039 -9.41711 -1.45375 8.15655 36.1658 0.0543294 0.0367616 0.471763 0.395455 -0.465906 -0.528481 0.910192 0.0942065 0.30035 0.0588388 0.179486 1.54111 0.458003 0.519947 0.210817 0.331387 -20.0046 -0.00306203 -6.42299 0.593706 -4.0946 13.5183 4.04251 4.68381 3.15576 2.79482 33.5269 1.90758 11.3541 1.0921 6.69811 11.4967 0.797857 3.81026 0.263887 0.503656 0.26305 1.25179 49.4291 9.89874 16.6203 3.276 4.56438 3.30828 5.63841 635.241 0.723597 206.677 -0.236306 -11.4222 0.22808 65.4979 347.09 70.3729 119.026 23.9045 55.1575 23.0885 41.7654 129.25 531.274 0.0511716 0.0314526 0.463202 0.381319 -0.44607 -0.516699 0.871296 0.0916443 0.287453 0.0572186 0.171741 1.40618 0.445566 0.474748 0.205046 0.303662 -19.5518 -0.00325659 -6.27876 0.577138 -4.0017 13.0934 3.93239 4.53721 3.06968 2.70716 32.3578 1.85573 10.9594 1.06215 6.46408 11.065 0.776158 3.66683 0.256709 0.48979 0.255894 1.2044 46.0769 9.62995 15.4979 3.18704 4.43943 3.21844 5.26084 619.917 0.709859 201.707 -0.227918 -11.1026 0.223826 63.934 336.681 68.4561 115.463 23.2533 53.6532 22.4596 40.5197 124.733 510.235 0.127037 0.120559 0.808312 -0.454624 -0.158724 -0.434144 2.15744 -0.0575972 0.660746 0.00542259 0.375611 5.28941 -0.0480496 1.47105 0.0775224 0.757071 -34.1207 -1.44239 -11.4088 -0.536122 -6.53877 -15.5244 0.663595 -5.26445 0.889632 -3.14239 11.6919 -0.33614 4.65159 0.117551 2.84385 27.3748 -0.480351 8.6409 -0.154861 0.0623166 -0.162102 2.55253 172.272 -1.02211 51.1464 -0.357805 1.71088 -0.336237 12.7894 1081.86 31.6308 361.566 10.6922 13.2716 10.3925 121.011 -398.458 10.0751 -134.681 4.03807 13.9766 3.2047 -46.2578 308.459 1389.66 0.126468 0.124644 0.779208 -0.436474 -0.166716 -0.418049 2.12324 -0.0560206 0.650952 0.00531944 0.370345 5.30491 -0.046704 1.48422 0.0755207 0.768512 -33.0438 -1.40283 -11.0488 -0.520777 -6.3308 -15.0039 0.646585 -5.08825 0.866476 -3.0369 11.8191 -0.326772 4.6739 0.114979 2.85631 26.8378 -0.467201 8.47522 -0.15062 0.0609976 -0.157662 2.50632 171.035 -0.993468 50.9061 -0.347793 1.66666 -0.3268 12.826 1049.33 30.7636 350.692 10.399 12.8947 10.1075 117.372 -385.949 9.81878 -130.457 3.93448 13.6141 3.1233 -44.81 301.829 1363.32 0.162006 0.142226 1.14213 -0.368777 -1.34464 -0.257225 2.74428 -0.0915442 0.976044 -0.0795858 0.575957 6.20165 -0.124048 2.35563 -0.246604 1.34014 -48.2669 -1.18272 -16.1378 -0.292433 -9.31746 -12.5985 -1.31694 -3.75649 -1.12993 -2.62796 97.3006 0.699526 32.8837 -0.175775 20.2605 34.7913 -0.765368 12.126 -0.253039 -0.650964 -0.262372 4.39215 201.574 -2.66128 73.4598 -0.905125 -5.28529 -0.91707 28.6816 1530.98 26.6035 511.64 9.37332 8.92009 8.36553 171.252 -323.405 -23.6076 -100.479 -8.28034 -20.3803 -7.8219 -28.818 391.862 1726.86 0.159635 0.143538 1.10612 -0.354687 -1.31684 -0.247212 2.68696 -0.0890524 0.955294 -0.0773983 0.563802 6.1452 -0.120656 2.32906 -0.239851 1.32628 -46.8519 -1.15034 -15.6648 -0.283935 -9.04333 -12.1869 -1.28057 -3.63113 -1.09865 -2.54246 94.9759 0.680752 32.0969 -0.17058 19.7744 33.9924 -0.744534 11.8455 -0.24615 -0.633064 -0.255229 4.28927 198.523 -2.5885 72.2741 -0.880375 -5.14056 -0.89199 28.1736 1487.23 25.8755 497.02 9.11694 8.66623 8.13652 166.359 -313.439 -22.9562 -97.3521 -8.05185 -19.8166 -7.60612 -27.9006 382.458 1688.02 -0.124053 -0.117657 -0.788149 0.450211 0.100468 0.45373 -2.10696 0.0580692 -0.720802 -0.0175308 -0.457109 -5.16344 0.0202825 -1.82001 -0.185536 -1.25227 33.2683 1.44547 10.7936 0.50239 5.99844 15.3736 -1.06083 5.02901 -1.1488 2.89483 -7.48159 0.518091 -3.8339 -0.127655 -2.78565 -26.7351 0.484475 -9.07659 0.160334 -0.164161 0.173062 -3.14783 -168.183 0.422626 -58.2284 0.196887 -4.04347 0.161336 -20.9531 -1054.82 -31.668 -345.544 -10.6035 -12.5097 -10.3621 -110.99 394.586 -16.8922 130.216 -5.749 -18.4282 -5.21125 42.421 -301.256 -1357.08 -0.123543 -0.121766 -0.759645 0.432224 0.109947 0.437138 -2.07395 0.05648 -0.70932 -0.0170992 -0.449598 -5.18117 0.0196896 -1.82332 -0.180607 -1.25005 32.2156 1.40583 10.4507 0.487965 5.80533 14.8579 -1.03305 4.85944 -1.11861 2.7962 -7.71961 0.503794 -3.87726 -0.124805 -2.79902 -26.2139 0.471214 -8.89859 0.155944 -0.160079 0.168326 -3.08532 -167.031 0.410238 -57.7876 0.191238 -3.93602 0.156641 -20.7657 -1023.04 -30.7999 -335.112 -10.3128 -12.1536 -10.0781 -107.625 382.195 -16.451 126.117 -5.59901 -17.945 -5.07543 41.0786 -294.809 -1331.54 -0.0150003 -0.0243173 -0.0335432 0.292672 -0.0551501 -0.257608 -0.260508 -0.0215956 -0.0793369 0.0180528 -0.046301 -1.09788 -0.087318 -0.324834 0.142603 -0.188552 1.37386 0.088641 0.46386 0.0285872 0.249504 9.99702 -0.332163 3.31405 -0.690287 2.05709 3.85223 -3.12734 1.10036 -1.00203 0.710393 -3.32964 -0.183064 -1.04768 -0.0669762 0.150379 -0.0653838 -0.308012 -36.0867 -1.88974 -11.1474 -0.662682 3.07296 -0.642054 -3.12472 -43.1149 -1.91876 -14.5043 -0.371804 -0.680072 -0.405393 -4.92318 256.613 -4.8576 85.4349 -1.84025 -11.0111 -1.52812 28.4453 -37.6543 -203.206 -0.0162793 -0.0279709 -0.0284113 0.281321 -0.0464446 -0.253167 -0.267679 -0.0210196 -0.0819445 0.0175379 -0.0479279 -1.1613 -0.0849773 -0.347139 0.13868 -0.202187 1.2473 0.0859614 0.421463 0.0273336 0.224687 9.66754 -0.323733 3.20457 -0.672139 1.98942 3.48736 -3.04275 0.983517 -0.97524 0.638628 -3.35956 -0.178182 -1.05946 -0.0651877 0.146087 -0.0636397 -0.313134 -37.1215 -1.83908 -11.5173 -0.64491 2.98843 -0.624846 -3.26481 -40.0569 -1.86089 -13.4803 -0.359744 -0.651511 -0.392481 -4.57875 248.656 -4.73574 82.7828 -1.79381 -10.7223 -1.4899 27.5605 -37.6483 -204.341 -0.0023338 -0.00383494 -0.00522719 0.0445938 -0.00411099 -0.0405002 -0.0405043 -0.0246516 -0.0209493 -0.0453843 -0.0156127 -0.172868 0.0258351 -0.0874783 -0.0743357 -0.0645447 0.214272 0.819014 0.0941427 1.1861 0.0495318 1.52324 0.918205 0.292424 0.837735 0.0752136 0.276935 1.71349 0.399726 1.22379 0.293732 -0.517592 -0.208247 -0.235586 -0.0684966 -0.383496 -0.074931 -0.120863 -5.67926 0.557586 -2.53915 0.161297 -1.6071 0.166743 -1.28186 -6.72626 -17.3322 -2.72389 -5.88781 -25.1025 -5.75194 -1.23919 39.1001 15.8553 9.37705 5.35117 14.474 5.20991 0.752978 -5.85274 -31.7374 -0.00252663 -0.00438624 -0.00444394 0.0428658 -0.002904 -0.0397886 -0.0415687 -0.023985 -0.0211044 -0.0441583 -0.0156274 -0.182339 0.0251311 -0.089834 -0.0723301 -0.0656436 0.194893 0.796777 0.0870599 1.15389 0.0454464 1.47306 0.893236 0.281512 0.814948 0.0713636 0.229856 1.66704 0.375672 1.19058 0.277793 -0.52182 -0.202616 -0.235305 -0.0666444 -0.373136 -0.0729047 -0.119634 -5.83115 0.542392 -2.57244 0.156898 -1.56374 0.162196 -1.28128 -6.25688 -16.8616 -2.55421 -5.72796 -24.4207 -5.59578 -1.17355 37.8881 15.4242 9.07175 5.20564 14.0803 5.06825 0.715265 -5.84826 -31.8864 0.00273807 0.00772068 -0.0124604 -0.0113218 0.0942524 -0.0381149 0.0479027 -0.0148388 0.0163716 -0.00818105 0.00916737 0.344501 -0.12638 0.115476 -0.109376 0.0662026 0.537644 0.00211334 0.18996 -0.270009 0.146992 -0.381012 0.817866 -0.13305 0.289913 -0.0762255 -6.77863 -0.00192102 -2.14456 -0.00697911 -1.2424 0.613704 -0.125148 0.208186 -0.0413614 -0.0686948 -0.0413397 0.0722796 11.2814 -2.72916 3.77649 -0.902801 -2.36048 -0.921762 1.27218 -17.1706 -0.0627159 -5.95405 -0.115092 5.68067 -0.0860001 -2.14285 -9.73108 13.9785 -3.35515 4.83052 4.93557 4.75239 -1.18414 6.94829 47.6918 0.00305358 0.00850861 -0.0130992 -0.0102243 0.0900309 -0.0364949 0.0498949 -0.0144346 0.017028 -0.00795341 0.00958522 0.356707 -0.12295 0.119539 -0.106399 0.0687427 0.543729 0.00212024 0.191708 -0.262581 0.147183 -0.357143 0.795835 -0.124896 0.282186 -0.0714026 -6.53471 -0.00183374 -2.06633 -0.00670673 -1.19659 0.624853 -0.121739 0.211832 -0.0402344 -0.0667831 -0.040213 0.0734351 11.4411 -2.65508 3.82954 -0.878293 -2.29622 -0.89674 1.28968 -17.1423 -0.0623738 -5.93859 -0.112432 5.52439 -0.084115 -2.13357 -9.23538 13.6019 -3.18633 4.70041 4.80403 4.62434 -1.12572 6.99454 47.935 -0.0912179 -0.12792 -0.48463 1.01531 0.389918 -0.283186 -1.56413 0.0230856 -0.462699 0.0452036 -0.270332 -5.68294 0.012328 -1.60432 0.0791498 -0.886143 20.3541 0.695689 7.00493 0.584833 4.05649 34.6858 -0.880434 11.6274 -0.430938 7.32137 -28.6053 1.4101 -8.97959 1.77339 -4.66087 -19.9094 0.190563 -6.1477 0.0586771 0.369553 0.0616176 -1.71849 -185.839 0.249017 -55.7168 0.0866887 1.67058 0.0830382 -14.3391 -644.272 -15.3805 -219.534 -5.12064 -13.5172 -5.24208 -76.3882 890.393 -12.1936 298.649 -5.23188 -4.55983 -4.01524 101.029 -224.693 -1146.19 -0.0943128 -0.138698 -0.45755 0.976507 0.403169 -0.2839 -1.56874 0.0224295 -0.465874 0.0438938 -0.272524 -5.83665 0.0119095 -1.66359 0.0768132 -0.924039 19.5075 0.67592 6.7166 0.567403 3.88693 33.5524 -0.858461 11.2473 -0.421103 7.08358 -28.6904 1.37138 -9.02367 1.72414 -4.708 -19.7667 0.185141 -6.11377 0.0569995 0.358823 0.0598564 -1.71641 -187.45 0.240445 -56.4265 0.0837278 1.62116 0.0801589 -14.6929 -620.571 -14.9443 -211.501 -4.97532 -13.1175 -5.09366 -73.6212 862.95 -11.8955 289.443 -5.10142 -4.46783 -3.91697 97.9152 -221.954 -1137.07 0.097081 0.134462 0.548092 -1.04114 -0.82299 0.445309 1.66312 -0.016932 0.572972 -0.0641476 0.362192 5.96554 -0.00244283 2.09975 -0.122475 1.34346 -23.0391 -0.172824 -7.91565 -0.0355789 -4.5883 -35.5705 0.18605 -12.4744 -0.0135331 -7.99333 59.8919 -1.7727 18.8417 -1.79204 10.5333 21.1631 -0.138337 7.21844 -0.0413496 -0.528742 -0.0404468 2.51313 194.996 -0.0346285 67.4388 -0.00579768 -2.60464 -0.00422886 24.0816 729.469 4.40803 248.281 2.10342 2.05063 1.53148 86.2333 -913.125 0.225172 -315.703 0.829542 -3.12597 0.268693 -112.696 238.806 1212.54 0.100015 0.145058 0.519296 -1.00163 -0.824497 0.441627 1.66504 -0.0164426 0.573153 -0.0623244 0.361891 6.11149 -0.00229222 2.14556 -0.118964 1.36894 -22.1198 -0.167224 -7.60267 -0.0330334 -4.40435 -34.4132 0.182893 -12.0715 -0.011324 -7.73735 59.129 -1.72416 18.6185 -1.74229 10.4213 20.9863 -0.134331 7.15545 -0.0401416 -0.513698 -0.0392594 2.4895 196.357 -0.0318666 67.8301 -0.00502907 -2.52991 -0.00348545 24.1711 703.462 4.2692 239.47 2.03987 1.96161 1.48362 83.1997 -885.067 0.251366 -306.035 0.818375 -3.0097 0.27195 -109.266 235.684 1201.61 -0.0855112 -0.120351 -0.441259 0.97495 0.119012 -0.146708 -1.46713 0.0101899 -0.469105 0.0273124 -0.258997 -5.35177 -0.0219502 -1.77005 0.0798878 -0.979576 18.5231 0.59323 6.09733 0.792154 3.25645 33.3056 -2.31842 11.6997 -1.26555 7.51949 -9.02245 1.38359 -1.7672 1.87897 -0.387526 -18.6784 0.0819526 -6.064 0.022599 0.219242 0.0264405 -1.92175 -175.063 -0.490506 -58.088 -0.150011 1.68878 -0.160535 -19.2457 -586.215 -13.153 -193.883 -4.40587 -17.7993 -4.44825 -63.6568 854.949 -36.9408 295.925 -12.963 -18.9689 -12.7323 105.795 -210.82 -1077.03 -0.0886135 -0.130957 -0.415723 0.937535 0.138974 -0.150898 -1.47313 0.00988412 -0.471691 0.0264896 -0.261244 -5.50632 -0.0214375 -1.82211 0.0775362 -1.0133 17.7339 0.576261 5.8362 0.769148 3.11015 32.2147 -2.25743 11.3194 -1.23305 7.27738 -9.6155 1.34561 -1.99912 1.82689 -0.545879 -18.5585 0.0794811 -6.02883 0.0219013 0.212603 0.025635 -1.91298 -176.791 -0.47899 -58.6747 -0.146541 1.63898 -0.156797 -19.4469 -564.253 -12.7777 -186.6 -4.2801 -17.2844 -4.32151 -61.2532 828.555 -35.9712 286.822 -12.6228 -18.4856 -12.3976 102.562 -208.368 -1069.19 0.0247533 0.0219926 0.188335 -0.385742 0.106141 -0.0524612 0.422902 0.0260244 0.106891 -0.038545 0.0316504 0.982421 0.101235 0.178444 -0.235995 -0.0131705 -7.93718 -0.0921144 -2.71826 0.0753213 -1.60097 -13.195 0.59063 -4.47575 -0.192172 -2.56293 -7.57803 1.32238 -2.87542 0.345072 -1.88729 5.3766 0.220896 1.50628 0.0809296 -0.322175 0.0772331 0.311123 32.1829 2.19001 7.51428 0.764392 -5.09141 0.727873 0.340741 251.527 2.20838 85.4228 0.691953 -1.145 0.552994 29.5337 -338.864 9.01723 -114.559 3.05006 -4.36675 3.33269 -39.2439 60.643 269.694 0.0252319 0.0243375 0.180352 -0.372957 0.0983477 -0.0493078 0.421146 0.0253255 0.107238 -0.037483 0.0327577 1.01933 0.0985092 0.194822 -0.22956 -3.13312e-05 -7.66118 -0.089429 -2.62425 0.0736068 -1.54527 -12.7975 0.575014 -4.34105 -0.186584 -2.48534 -7.19505 1.28665 -2.73816 0.335966 -1.80034 5.31283 0.214963 1.49285 0.0787546 -0.313297 0.075159 0.311877 32.6833 2.13104 7.76892 0.743804 -4.95258 0.708278 0.484779 243.422 2.14453 82.6777 0.671848 -1.12088 0.536694 28.5895 -328.997 8.77954 -111.225 2.96975 -4.2419 3.24456 -38.1028 59.6914 266.914 0.026045 0.0189542 0.227745 0.178131 -0.243717 -0.24395 0.436483 -0.119996 0.157323 0.0574922 0.103093 0.797257 0.0854913 0.317758 0.317648 0.238425 -9.65617 -2.86426 -3.19597 -0.0411633 -2.02616 6.08899 6.72617 2.5619 5.64076 1.81259 17.5464 -2.59373 6.14209 1.30002 3.57881 5.51385 -1.01194 1.93962 -0.32788 0.488707 -0.3382 0.715454 25.6007 1.84918 9.66173 0.527629 6.86743 0.574947 3.98128 306.619 60.9084 101.781 20.8946 1.41951 20.3279 33.609 156.336 115.724 61.3574 41.1658 97.1198 37.6073 26.4274 61.9924 258.991 0.0245652 0.0164601 0.223512 0.171733 -0.233801 -0.238506 0.41812 -0.116749 0.150875 0.0559224 0.0989762 0.732868 0.0831629 0.294861 0.309014 0.223356 -9.43552 -2.78677 -3.12306 -0.0402677 -1.97954 5.89709 6.54363 2.48344 5.48765 1.75799 16.9513 -2.52351 5.93568 1.26463 3.45771 5.30925 -0.984553 1.86862 -0.319007 0.475364 -0.329048 0.689881 23.9826 1.79882 9.09129 0.513246 6.68075 0.559279 3.77017 299.177 59.2605 99.3129 20.3292 1.3857 19.7779 32.7951 151.639 112.583 59.5399 40.0487 94.4835 36.5867 25.6589 59.8467 248.923 -0.00530666 -0.00468254 -0.0396141 0.0812512 -0.0236966 0.0131077 -0.0906834 -0.0233024 -0.0272999 -0.00592273 -0.00793519 -0.209355 -0.152884 -0.054568 -0.0735632 -0.00313252 1.66924 0.0124575 0.545071 -0.171855 0.297856 2.77918 -1.04461 1.0524 -0.194525 0.697056 1.69225 0.562062 0.508129 0.229804 0.296689 -1.153 -0.196993 -0.359995 -0.0644119 -0.0507048 -0.0622128 -0.104774 -6.86012 -3.30341 -1.95928 -1.08556 -1.59066 -1.08029 -0.43845 -52.895 -0.318152 -17.4014 -0.137496 3.54112 -0.156378 -5.64788 71.3715 -17.6622 26.0075 -5.94695 -3.10574 -6.10276 10.06 -13.0052 -57.7471 -0.0054141 -0.00519851 -0.0379111 0.0785397 -0.0219795 0.0123739 -0.0903472 -0.0226723 -0.0272693 -0.00576606 -0.0081497 -0.217569 -0.148744 -0.0577263 -0.0715784 -0.00584178 1.61069 0.0120785 0.525854 -0.167269 0.287093 2.69513 -1.01639 1.02095 -0.189336 0.676389 1.60757 0.546808 0.481388 0.223523 0.280821 -1.13966 -0.191666 -0.356227 -0.0626704 -0.049363 -0.060531 -0.103943 -6.97424 -3.21397 -2.00636 -1.05617 -1.54774 -1.05104 -0.460073 -51.1799 -0.308655 -16.8358 -0.133474 3.44667 -0.151854 -5.46337 69.2878 -17.185 25.2525 -5.7863 -3.02301 -5.93786 9.77041 -12.804 -57.1722 0.227075 0.00656799 1.2544 0.739073 0.356463 -1.32158 3.82567 -0.0203972 1.19242 0.0382773 0.744996 0.226784 -0.0414362 -0.266085 0.114513 -0.28742 -53.1255 1.36071 -17.7565 1.59613 -9.94148 25.2842 2.47918 8.4994 1.10239 4.89172 -25.9116 -0.679247 -9.0198 -0.306856 -6.03402 48.4134 -0.161761 15.4546 -0.0631597 0.35226 -0.0566006 4.68029 6.73323 -0.89465 -5.13592 -0.266385 2.47499 -0.275909 -6.73931 1686.3 -27.0369 563.425 -9.5391 -30.7487 -9.00246 188.77 649.356 44.5754 218.207 17.2459 20.9436 14.7412 73.841 544.798 1797.53 0.218887 0.00118495 1.2255 0.714917 0.355506 -1.28883 3.70482 -0.0198556 1.15437 0.037209 0.721329 0.108192 -0.0403442 -0.296419 0.11134 -0.302255 -51.7937 1.3235 -17.3113 1.5523 -9.69387 24.5283 2.4113 8.24533 1.07185 4.74476 -25.5238 -0.661024 -8.8804 -0.298975 -5.93389 46.9564 -0.157472 14.9873 -0.0614801 0.342453 -0.0551002 4.5372 4.12158 -0.871073 -5.80783 -0.259389 2.40641 -0.268662 -6.82796 1642.88 -26.2972 548.918 -9.27821 -29.9032 -8.75617 183.909 630.548 43.3557 211.887 16.7744 20.3645 14.3379 71.7025 528.81 1740.8 -0.188793 -0.00520995 -1.03473 -0.576108 -0.622729 1.26424 -3.18138 0.0742323 -1.11282 0.0470793 -0.745182 -0.182051 0.0628053 -0.33512 0.211291 -0.325586 43.8185 -0.401452 14.7269 -1.0736 8.29349 -19.71 -2.86647 -7.48977 -0.850351 -4.51021 45.1088 0.27971 14.5919 0.468161 8.91216 -40.2627 0.618049 -13.8763 0.213032 0.373298 0.206129 -4.91853 -5.43429 1.35638 -7.74096 0.445473 4.56361 0.474135 -6.52633 -1390.84 7.05108 -466.423 2.68788 20.2236 2.57671 -157.355 -506.204 -50.745 -184.906 -19.3177 -16.1721 -16.7078 -71.8819 -453.094 -1494.65 -0.18214 -0.00113708 -1.01054 -0.557379 -0.612428 1.2323 -3.08219 0.0722291 -1.07833 0.045827 -0.722362 -0.0921807 0.0611267 -0.297678 0.205618 -0.299674 42.7126 -0.39032 14.355 -1.04407 8.08521 -19.1224 -2.78828 -7.26888 -0.826799 -4.37711 44.1238 0.272269 14.2759 0.455802 8.71852 -39.0621 0.601372 -13.4636 0.207283 0.36338 0.200568 -4.77297 -3.45212 1.32013 -6.91852 0.43357 4.44109 0.46146 -6.14456 -1354.87 6.85465 -454.359 2.61323 19.6663 2.50512 -153.284 -491.572 -49.361 -179.588 -18.7911 -15.7251 -16.2521 -69.8301 -439.891 -1448.09 -0.273094 0.0068485 -1.57814 -1.05291 0.220879 1.45196 -4.59557 0.0406749 -1.50097 0.00169413 -0.988659 0.39993 0.0741528 0.0782016 0.0554866 -0.0149808 66.8673 -1.55964 22.4596 -1.95154 12.6902 -36.0064 -3.50904 -12.0975 -1.21425 -6.68142 -15.6663 -1.12193 -4.66955 -1.43419 -2.01193 -58.1335 0.330877 -19.1362 0.130074 -0.0205942 0.118101 -6.22611 14.0833 1.60343 3.50698 0.54637 1.20208 0.543442 0.277473 -2122.81 30.792 -711.601 11.3047 37.4851 10.507 -239.991 -924.603 -63.1093 -310.593 -23.6697 -23.732 -20.8608 -104.886 -654.05 -2108.81 -0.261981 0.0161636 -1.54467 -1.01684 0.199008 1.41821 -4.43969 0.039593 -1.44982 0.00170481 -0.955519 0.594337 0.0721996 0.144612 0.0541109 0.0267192 65.2521 -1.51676 21.9167 -1.8976 12.3861 -34.9016 -3.41269 -11.7263 -1.18012 -6.47408 -14.668 -1.09119 -4.3513 -1.39453 -1.84172 -56.2934 0.322082 -18.5291 0.126608 -0.0195584 0.114962 -6.02772 18.1356 1.56119 4.8924 0.531972 1.17227 0.529135 0.765111 -2069.45 29.9446 -693.708 10.9939 36.447 10.218 -233.952 -897.336 -61.3776 -301.434 -23.0207 -23.0679 -20.2885 -101.793 -634.091 -2037.04 -0.0279531 -0.0196147 -0.244717 -0.201123 0.247306 0.271902 -0.46827 -0.110174 -0.169744 -0.129781 -0.095515 -0.822957 -0.308478 -0.309951 -0.338323 -0.174185 10.377 -0.353644 3.49558 -1.04489 2.24601 -6.87491 -2.6383 -2.69311 -3.96491 -1.57571 -17.7978 4.99313 -6.30902 1.48135 -3.51715 -5.91459 -0.931466 -2.08875 -0.341088 -1.09928 -0.342504 -0.775464 -26.4029 -6.66646 -9.57555 -2.34651 -7.31423 -2.38262 -3.71893 -329.519 7.13921 -110.674 1.79857 21.5138 2.13564 -37.4205 -176.515 -45.7658 -65.8602 -16.7278 -68.4769 -15.3812 -26.5251 -66.4935 -275.456 -0.0263204 -0.0168437 -0.240278 -0.193897 0.23686 0.265853 -0.448191 -0.107183 -0.162674 -0.126251 -0.0914303 -0.752278 -0.300105 -0.285399 -0.329125 -0.159731 10.1421 -0.343917 3.41634 -1.01633 2.19452 -6.65819 -2.56651 -2.60992 -3.85717 -1.52682 -17.1803 4.8579 -6.09286 1.44139 -3.39457 -5.69193 -0.906184 -2.01129 -0.331831 -1.06938 -0.333209 -0.747455 -24.6422 -6.48552 -8.9671 -2.28283 -7.11537 -2.31796 -3.50144 -321.57 6.9427 -108.003 1.7488 20.9256 2.07677 -36.5161 -171.21 -44.5205 -63.9005 -16.2727 -66.6163 -14.9627 -25.7471 -64.1648 -264.543 -0.00803692 -0.00715738 -0.0596034 0.119473 -0.0333895 0.0196725 -0.137304 0.0307804 -0.0521029 0.0874871 -0.02618 -0.319673 -0.031185 -0.138049 0.159807 -0.0709008 2.51169 -0.27795 0.877937 -0.826745 0.545227 4.08649 -1.69466 1.51473 -1.00055 0.888794 2.38303 -0.708394 0.763849 -0.0255293 0.534927 -1.74561 0.259498 -0.635935 0.0849472 0.737594 0.0951249 -0.248463 -10.4716 -0.674674 -4.17283 -0.19839 3.45011 -0.205322 -1.85135 -79.5923 5.79754 -27.4065 1.95061 17.347 1.91875 -9.72639 104.944 -28.6881 37.6808 -9.92929 -16.8061 -9.65276 14.3178 -19.6888 -87.6105 -0.00819137 -0.00791588 -0.0570555 0.11548 -0.0308921 0.0185785 -0.136726 0.0299443 -0.0517416 0.0851106 -0.026107 -0.331587 -0.0303456 -0.141178 0.155463 -0.0731193 2.4239 -0.27048 0.847559 -0.804447 0.526464 3.96281 -1.64886 1.46934 -0.973559 0.862075 2.26093 -0.689231 0.72393 -0.024917 0.508833 -1.72484 0.252449 -0.627573 0.0826394 0.717558 0.092541 -0.244704 -10.6323 -0.656513 -4.20817 -0.193055 3.35633 -0.1998 -1.85082 -77.0181 5.64173 -26.5245 1.89819 16.8792 1.86718 -9.41621 101.878 -27.9129 36.5853 -9.66097 -16.3528 -9.39189 13.9047 -19.3793 -86.7031 0.0140976 0.0125544 0.105086 -0.210547 0.058232 -0.0335988 0.240852 -0.0230161 0.0928551 -0.018091 0.0427952 0.560759 -0.152328 0.240733 -0.233892 0.105834 -4.42839 0.0104421 -1.45015 -0.300505 -0.801166 -7.20164 -1.08997 -2.53563 -0.932351 -1.42486 -4.15566 0.523857 -1.4011 0.451469 -0.924416 3.06208 -0.193658 1.12785 -0.0638742 -0.150885 -0.0653934 0.450437 18.3692 -3.28905 7.28911 -1.08928 -5.04891 -1.14694 3.23179 140.331 -0.0759555 46.2531 -0.0978306 6.60698 -0.00552075 15.07 -184.943 -19.2711 -64.1135 -6.48946 -16.5574 -6.23725 -22.9834 34.5374 153.685 0.0143698 0.013888 0.100599 -0.203514 0.0538552 -0.0317026 0.239848 -0.0223888 0.0921853 -0.0175908 0.0427539 0.581723 -0.14819 0.246282 -0.227531 0.110241 -4.27372 0.0102669 -1.39928 -0.292176 -0.772447 -6.98375 -1.06021 -2.45928 -0.906869 -1.38161 -3.94196 0.50972 -1.32935 0.439374 -0.878984 3.02574 -0.188379 1.11288 -0.062133 -0.146712 -0.0636106 0.443458 18.6526 -3.19971 7.35241 -1.05969 -4.9116 -1.11578 3.23145 135.795 -0.0761757 44.7548 -0.0959496 6.42401 -0.00611887 14.5797 -179.542 -18.7451 -62.2453 -6.31227 -16.105 -6.06699 -22.3164 33.9952 152.097 -0.357906 0.176846 -1.68944 -1.74706 -0.221196 1.64236 -6.01625 -0.0713383 -2.03252 -0.111253 -1.25093 7.81988 0.0393718 2.95314 0.0160758 2.02859 71.6482 -2.15724 23.2614 -2.63857 13.0001 -59.7404 -1.57999 -20.2721 -0.90677 -12.2669 16.4805 -1.65628 5.88345 -0.427235 4.93112 -76.0772 -0.618708 -25.6129 -0.216893 -0.984941 -0.222394 -8.7039 255.335 0.874265 92.6458 0.294052 0.401142 0.321673 36.0023 -2275.27 43.2742 -745.701 14.2271 51.7433 13.4239 -240.063 -1534.03 -32.0433 -518.746 -9.2726 -20.3976 -10.7477 -177.449 -855.776 -2237.57 -0.341818 0.188401 -1.65967 -1.68676 -0.242534 1.60748 -5.79927 -0.0693701 -1.9594 -0.10814 -1.20611 7.96111 0.0384018 2.99103 0.0158603 2.04466 70.0452 -2.09773 22.7441 -2.56525 12.7162 -57.8995 -1.53501 -19.6482 -0.880082 -11.8893 17.0212 -1.61082 6.05386 -0.414293 4.99654 -73.5602 -0.601646 -24.7665 -0.210915 -0.957429 -0.216262 -8.41698 256.044 0.852667 92.6824 0.286786 0.395027 0.313678 35.8786 -2220.78 42.0792 -727.885 13.834 50.3027 13.0528 -234.357 -1488.66 -31.1379 -503.411 -9.00833 -19.8086 -10.4443 -172.208 -828.741 -2151.76 -0.232778 0.0963987 -1.02744 -0.941886 -0.970761 1.30491 -3.91913 -0.0202671 -1.42506 -0.0865383 -0.931329 4.24066 -0.0264595 1.20772 -0.0971698 0.656837 43.5412 -0.638023 14.2762 -1.44706 7.94929 -32.2207 -2.16817 -10.7953 -1.76104 -6.65788 70.343 -0.0757795 23.5846 0.387539 14.5796 -49.585 -0.181815 -17.5467 -0.0725338 -0.760418 -0.0843483 -6.52886 138.234 -0.558815 41.6576 -0.175675 -2.07012 -0.188858 10.953 -1382.37 12.0636 -456.019 3.57114 28.1379 3.39593 -148.857 -827.486 -39.8262 -277.451 -12.9618 -32.7908 -13.1998 -93.2529 -557.92 -1521.36 -0.223771 0.100693 -1.00636 -0.910885 -0.956002 1.27362 -3.79014 -0.0197031 -1.37883 -0.0841521 -0.901477 4.27494 -0.0257015 1.22481 -0.0944436 0.669055 42.5043 -0.620289 13.9371 -1.40708 7.76279 -31.2538 -2.1085 -10.4713 -1.71242 -6.45836 68.8539 -0.073482 23.0848 0.377614 14.2686 -48.0489 -0.176763 -17.0069 -0.0705257 -0.739464 -0.0820182 -6.33037 137.711 -0.542787 41.6049 -0.170618 -2.01201 -0.183435 11.0161 -1347.93 11.7273 -444.672 3.47119 27.3592 3.30082 -145.161 -803.455 -38.7313 -269.393 -12.605 -31.8869 -12.837 -90.5435 -541.176 -1469.5 -0.259317 0.106593 -1.14799 -1.06707 -0.901926 1.35728 -4.36567 -0.0999381 -1.57228 -0.105334 -1.04753 4.69153 -0.115713 1.3519 0.0465459 0.65577 48.6516 -1.63913 15.6917 -2.27927 8.69338 -36.5031 -1.94744 -13.0207 -1.46631 -8.24489 65.3992 0.114655 21.9092 0.195447 13.7577 -55.2335 -0.855695 -19.4176 -0.303129 -0.922503 -0.31149 -7.16634 152.957 -2.48561 46.4361 -0.813194 1.03771 -0.85733 12.3177 -1544.63 33.0726 -504.045 10.7105 45.4518 10.3136 -160.687 -937.461 -36.4023 -327.869 -11.964 -28.0911 -12.1949 -118.987 -621.468 -1696.88 -0.249218 0.111563 -1.12458 -1.03193 -0.890625 1.32512 -4.22143 -0.0972131 -1.52101 -0.102433 -1.01389 4.73417 -0.112531 1.37196 0.0453904 0.672158 47.496 -1.5942 15.3208 -2.21663 8.4907 -35.4071 -1.89363 -12.632 -1.42555 -7.99973 64.1017 0.111825 21.474 0.190807 13.4806 -53.5178 -0.832364 -18.8183 -0.294866 -0.897109 -0.302999 -6.9476 152.48 -2.41725 46.4024 -0.79082 1.01187 -0.83375 12.3935 -1506.22 32.1657 -491.536 10.4167 44.2017 10.0306 -156.717 -910.229 -35.398 -318.37 -11.6336 -27.3124 -11.8586 -115.555 -602.779 -1638.79 0.131383 -0.0197602 0.48288 -0.226172 -0.728257 0.602532 2.22757 0.301618 0.878465 0.0845278 0.578081 -0.794599 0.4144 -0.273151 -0.0455016 -0.0115988 -20.3729 2.46286 -6.55855 0.98557 -3.75331 -7.71127 -1.30492 -3.96488 1.99662 -2.61417 52.7776 1.52038 16.8405 0.547903 8.45822 28.2492 2.55268 10.5735 0.924279 0.730711 0.922552 4.30545 -25.1097 8.95017 -8.55332 3.13613 -0.98793 3.10111 -2.99685 645.848 -51.4315 210.485 -15.5689 -19.6966 -15.5288 66.7893 -197.818 -22.9935 -89.9879 -10.1428 33.5751 -6.70689 -45.935 318.225 987.177 0.129935 -0.0138213 0.464503 -0.215758 -0.717557 0.589386 2.18504 0.293456 0.86062 0.0822694 0.566026 -0.656335 0.403202 -0.226773 -0.0441958 0.0122012 -19.7088 2.39646 -6.34345 0.959462 -3.62898 -7.42891 -1.26884 -3.83279 1.94321 -2.52838 51.6737 1.47937 16.4932 0.533506 8.29481 27.6342 2.48361 10.3373 0.899265 0.711181 0.897587 4.20565 -21.9075 8.70832 -7.47954 3.05137 -0.959587 3.01731 -2.63402 625.979 -50.0451 203.991 -15.1495 -19.1755 -15.1104 64.715 -191.2 -22.3581 -87.1271 -9.8636 32.6773 -6.52114 -44.5475 310.873 968.746 0.238272 -0.618223 0.621412 4.88855 5.37551 -4.27497 3.93304 0.22722 1.40863 0.229911 0.910043 -27.3031 0.0181793 -9.06953 -0.10771 -5.49952 -26.8582 7.12434 -8.43843 6.05713 -4.51644 167.106 4.14903 55.6476 0.194068 34.4492 -390.003 -0.282215 -128.366 -2.12946 -77.3723 49.4282 1.92894 17.3163 0.63153 1.97042 0.682684 6.31916 -891.146 0.310048 -296.537 0.20245 -2.51468 0.160221 -98.543 858.238 -149.806 275.36 -52.5004 -126.577 -48.6872 84.715 4290.5 84.9928 1432.76 26.8637 16.9279 28.9076 479.415 554.28 -152.941 0.210686 -0.655533 0.657511 4.71321 5.32024 -4.19096 3.64807 0.220947 1.31082 0.223359 0.849258 -27.7312 0.0173662 -9.21372 -0.105519 -5.58547 -27.2502 6.9278 -8.58366 5.88698 -4.62039 161.843 4.02944 53.893 0.181814 33.3661 -382.7 -0.276476 -125.979 -2.07626 -75.934 46.5826 1.87569 16.3435 0.614084 1.91431 0.663837 5.97908 -892.228 0.294722 -296.925 0.194642 -2.46226 0.153492 -98.6902 858.67 -145.673 275.807 -51.0528 -123.02 -47.3436 85.0646 4161.65 82.5669 1389.71 26.0928 16.3493 28.0843 464.996 526.544 -232.051 -0.0554813 -0.239025 -0.909361 0.27476 1.12715 0.652338 -0.941226 -0.177524 -0.284752 -0.0831277 -0.0423861 -10.356 -0.382666 -3.59335 -0.230331 -2.06478 38.4456 -0.162171 12.7723 1.38569 8.00098 9.39508 6.0305 3.16042 3.00353 1.39514 -81.5098 0.100005 -28.3159 0.607366 -17.6798 -11.9386 -1.50142 -3.73872 -0.493266 -0.709052 -0.488711 -1.08211 -335.893 -8.29758 -115.081 -2.77815 -5.04579 -2.79751 -40.4962 -1219.62 2.16815 -405.858 1.89921 -31.4914 0.865868 -134.885 241.247 104.083 81.1057 38.8076 52.2144 35.0578 26.7712 -134.5 -1179.53 -0.054999 -0.235161 -0.88216 0.265243 1.10098 0.633122 -0.924342 -0.172719 -0.279918 -0.0808906 -0.0429833 -10.1318 -0.372312 -3.51482 -0.224124 -2.02018 37.3497 -0.157944 12.4081 1.34785 7.77322 9.10499 5.86673 3.06286 2.9218 1.35011 -79.4588 0.0972029 -27.6013 0.590689 -17.2325 -11.6879 -1.46078 -3.66174 -0.479915 -0.689969 -0.475485 -1.06095 -328.01 -8.07306 -112.369 -2.70297 -4.90981 -2.72181 -39.5349 -1185.43 2.11295 -394.477 1.84894 -30.6318 0.843571 -131.102 234.102 101.257 78.7037 37.7539 50.7937 34.1059 25.9767 -131.47 -1151.59 +ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] c_dd[66] c_dd[67] c_dd[68] c_dd[69] c_dd[70] c_dd[71] c_dd[72] c_dd[73] c_dd[74] c_dd[75] c_dd[76] c_dd[77] c_dd[78] c_dd[79] c_dd[80] c_dd[81] c_dd[82] c_dd[83] c_dd[84] c_dd[85] c_dd[86] c_dd[87] c_dd[88] c_dd[89] c_dd[90] c_dd[91] c_dd[92] c_dd[93] c_dd[94] c_dd[95] c_dd[96] c_dd[97] c_dd[98] c_dd[99] c_dd[100] c_dd[101] c_dd[102] c_dd[103] c_dd[104] c_dd[105] c_dd[106] c_dd[107] c_dd[108] c_dd[109] c_dd[110] c_dd[111] c_dd[112] c_dd[113] c_dd[114] c_dd[115] c_dd[116] c_dd[117] c_dd[118] c_dd[119] c_dd[120] c_dd[121] c_dd[122] c_dd[123] c_dd[124] c_dd[125] c_dd[126] c_dd[127] c_dd[128] c_dd[129] c_dd[130] c_dd[131] c_dd[132] c_dd[133] c_dd[134] c_dd[135] c_dd[136] c_dd[137] c_dd[138] c_dd[139] c_dd[140] c_dd[141] c_dd[142] c_dd[143] c_dd[144] c_dd[145] c_dd[146] c_dd[147] c_dd[148] c_dd[149] c_dd[150] c_dd[151] c_dd[152] c_dd[153] c_dd[154] c_dd[155] c_dd[156] c_dd[157] c_dd[158] c_dd[159] c_dd[160] c_dd[161] c_dd[162] c_dd[163] c_dd[164] c_dd[165] c_dd[166] c_dd[167] c_dd[168] c_dd[169] c_dd[170] c_dd[171] c_dd[172] c_dd[173] c_dd[174] c_dd[175] c_dd[176] c_dd[177] c_dd[178] c_dd[179] c_dd[180] c_dd[181] c_dd[182] c_dd[183] c_dd[184] c_dd[185] c_dd[186] c_dd[187] c_dd[188] c_dd[189] c_dd[190] c_dd[191] c_dd[192] c_dd[193] c_dd[194] c_dd[195] c_dd[196] c_dd[197] c_dd[198] c_dd[199] c_dd[200] c_dd[201] c_dd[202] c_dd[203] c_dd[204] c_dd[205] c_dd[206] c_dd[207] c_dd[208] c_dd[209] c_dd[210] c_dd[211] c_dd[212] c_dd[213] c_dd[214] c_dd[215] c_dd[216] c_dd[217] c_dd[218] c_dd[219] c_dd[220] c_dd[221] c_dd[222] c_dd[223] c_dd[224] c_dd[225] c_dd[226] c_dd[227] c_dd[228] c_dd[229] c_dd[230] c_dd[231] c_dd[232] c_dd[233] c_dd[234] c_dd[235] c_dd[236] c_dd[237] c_dd[238] c_dd[239] c_dd[240] c_dd[241] c_dd[242] c_dd[243] c_dd[244] c_dd[245] c_dd[246] c_dd[247] c_dd[248] c_dd[249] c_dd[250] c_dd[251] c_dd[252] c_dd[253] c_dd[254] c_dd[255] c_dd[256] c_dd[257] c_dd[258] c_dd[259] c_dd[260] c_dd[261] c_dd[262] c_dd[263] c_dd[264] c_dd[265] c_dd[266] c_dd[267] c_dd[268] c_dd[269] c_dd[270] c_dd[271] c_dd[272] c_dd[273] c_dd[274] c_dd[275] c_dd[276] c_dd[277] c_dd[278] c_dd[279] c_dd[280] c_dd[281] c_dd[282] c_dd[283] c_dd[284] c_dd[285] c_dd[286] c_dd[287] c_dd[288] c_dd[289] c_dd[290] c_dd[291] c_dd[292] c_dd[293] c_dd[294] c_dd[295] c_dd[296] c_dd[297] c_dd[298] c_dd[299] c_dd[300] c_dd[301] c_dd[302] c_dd[303] c_dd[304] c_dd[305] c_dd[306] c_dd[307] c_dd[308] c_dd[309] c_dd[310] c_dd[311] c_dd[312] c_dd[313] c_dd[314] c_dd[315] c_dd[316] c_dd[317] c_dd[318] c_dd[319] c_dd[320] c_dd[321] c_dd[322] c_dd[323] c_dd[324] c_dd[325] c_dd[326] c_dd[327] c_dd[328] c_dd[329] c_dd[330] c_dd[331] c_dd[332] c_dd[333] c_dd[334] c_dd[335] c_dd[336] c_dd[337] c_dd[338] c_dd[339] c_dd[340] c_dd[341] c_dd[342] c_dd[343] c_dd[344] c_dd[345] c_dd[346] c_dd[347] c_dd[348] c_dd[349] c_dd[350] c_dd[351] c_dd[352] c_dd[353] c_dd[354] c_dd[355] c_dd[356] c_dd[357] c_dd[358] c_dd[359] c_dd[360] c_dd[361] c_dd[362] c_dd[363] c_dd[364] c_dd[365] c_dd[366] c_dd[367] c_dd[368] c_dd[369] c_dd[370] c_dd[371] c_dd[372] c_dd[373] c_dd[374] c_dd[375] c_dd[376] c_dd[377] c_dd[378] c_dd[379] c_dd[380] c_dd[381] c_dd[382] c_dd[383] c_dd[384] c_dd[385] c_dd[386] c_dd[387] c_dd[388] c_dd[389] c_dd[390] c_dd[391] c_dd[392] c_dd[393] c_dd[394] c_dd[395] c_dd[396] c_dd[397] c_dd[398] c_dd[399] c_dd[400] c_dd[401] c_dd[402] c_dd[403] c_dd[404] c_dd[405] c_dd[406] c_dd[407] c_dd[408] c_dd[409] c_dd[410] c_dd[411] c_dd[412] c_dd[413] c_dd[414] c_dd[415] c_dd[416] c_dd[417] c_dd[418] c_dd[419] c_dd[420] c_dd[421] c_dd[422] c_dd[423] c_dd[424] c_dd[425] c_dd[426] c_dd[427] c_dd[428] c_dd[429] c_dd[430] c_dd[431] c_dd[432] c_dd[433] c_dd[434] c_dd[435] c_dd[436] c_dd[437] c_dd[438] c_dd[439] c_dd[440] c_dd[441] c_dd[442] c_dd[443] c_dd[444] c_dd[445] c_dd[446] c_dd[447] c_dd[448] c_dd[449] c_dd[450] c_dd[451] c_dd[452] c_dd[453] c_dd[454] c_dd[455] c_dd[456] c_dd[457] c_dd[458] c_dd[459] c_dd[460] c_dd[461] c_dd[462] c_dd[463] c_dd[464] c_dd[465] c_dd[466] c_dd[467] c_dd[468] c_dd[469] c_dd[470] c_dd[471] c_dd[472] c_dd[473] c_dd[474] c_dd[475] c_dd[476] c_dd[477] c_dd[478] c_dd[479] c_dd[480] c_dd[481] c_dd[482] c_dd[483] c_dd[484] c_dd[485] c_dd[486] c_dd[487] c_dd[488] c_dd[489] c_dd[490] c_dd[491] c_dd[492] c_dd[493] c_dd[494] c_dd[495] c_dd[496] c_dd[497] c_dd[498] c_dd[499] c_dd[500] c_dd[501] c_dd[502] c_dd[503] c_dd[504] c_dd[505] c_dd[506] c_dd[507] c_dd[508] c_dd[509] c_dd[510] c_dd[511] c_dd[512] c_dd[513] c_dd[514] c_dd[515] c_dd[516] c_dd[517] c_dd[518] c_dd[519] c_dd[520] c_dd[521] c_dd[522] c_dd[523] c_dd[524] c_dd[525] c_dd[526] c_dd[527] c_dd[528] c_dd[529] c_dd[530] c_dd[531] c_dd[532] c_dd[533] c_dd[534] c_dd[535] c_dd[536] c_dd[537] c_dd[538] c_dd[539] c_dd[540] c_dd[541] c_dd[542] c_dd[543] c_dd[544] c_dd[545] c_dd[546] c_dd[547] c_dd[548] c_dd[549] c_dd[550] c_dd[551] c_dd[552] c_dd[553] c_dd[554] c_dd[555] c_dd[556] c_dd[557] c_dd[558] c_dd[559] c_dd[560] c_dd[561] c_dd[562] c_dd[563] c_dd[564] c_dd[565] c_dd[566] c_dd[567] c_dd[568] c_dd[569] c_dd[570] c_dd[571] c_dd[572] c_dd[573] c_dd[574] c_dd[575] c_dd[576] c_dd[577] c_dd[578] c_dd[579] c_dd[580] c_dd[581] c_dd[582] c_dd[583] c_dd[584] c_dd[585] c_dd[586] c_dd[587] c_dd[588] c_dd[589] c_dd[590] c_dd[591] c_dd[592] c_dd[593] c_dd[594] c_dd[595] c_dd[596] c_dd[597] c_dd[598] c_dd[599] c_dd[600] c_dd[601] c_dd[602] c_dd[603] c_dd[604] c_dd[605] c_dd[606] c_dd[607] c_dd[608] c_dd[609] c_dd[610] c_dd[611] c_dd[612] c_dd[613] c_dd[614] c_dd[615] c_dd[616] c_dd[617] c_dd[618] c_dd[619] c_dd[620] c_dd[621] c_dd[622] c_dd[623] c_dd[624] c_dd[625] c_dd[626] c_dd[627] c_dd[628] c_dd[629] c_dd[630] c_dd[631] c_dd[632] c_dd[633] c_dd[634] c_dd[635] c_dd[636] c_dd[637] c_dd[638] c_dd[639] c_dd[640] c_dd[641] c_dd[642] c_dd[643] c_dd[644] c_dd[645] c_dd[646] c_dd[647] c_dd[648] c_dd[649] c_dd[650] c_dd[651] c_dd[652] c_dd[653] c_dd[654] c_dd[655] c_dd[656] c_dd[657] c_dd[658] c_dd[659] c_dd[660] c_dd[661] c_dd[662] c_dd[663] c_dd[664] c_dd[665] c_dd[666] c_dd[667] c_dd[668] c_dd[669] c_dd[670] c_dd[671] c_dd[672] c_dd[673] c_dd[674] c_dd[675] c_dd[676] c_dd[677] c_dd[678] c_dd[679] c_dd[680] c_dd[681] c_dd[682] c_dd[683] c_dd[684] c_dd[685] c_dd[686] c_dd[687] c_dd[688] c_dd[689] c_dd[690] c_dd[691] c_dd[692] c_dd[693] c_dd[694] c_dd[695] c_dd[696] c_dd[697] c_dd[698] c_dd[699] c_dd[700] c_dd[701] c_dd[702] c_dd[703] c_dd[704] c_dd[705] c_dd[706] c_dd[707] c_dd[708] c_dd[709] c_dd[710] c_dd[711] c_dd[712] c_dd[713] c_dd[714] c_dd[715] c_dd[716] c_dd[717] c_dd[718] c_dd[719] c_dd[720] c_dd[721] c_dd[722] c_dd[723] c_dd[724] c_dd[725] c_dd[726] c_dd[727] c_dd[728] c_dd[729] c_dd[730] c_dd[731] c_dd[732] c_dd[733] c_dd[734] c_dd[735] c_dd[736] c_dd[737] c_dd[738] c_dd[739] c_dd[740] c_dd[741] c_dd[742] c_dd[743] c_dd[744] c_dd[745] c_dd[746] c_dd[747] c_dd[748] c_dd[749] c_dd[750] c_dd[751] c_dd[752] c_dd[753] c_dd[754] c_dd[755] c_dd[756] c_dd[757] c_dd[758] c_dd[759] c_dd[760] c_dd[761] c_dd[762] c_dd[763] c_dd[764] c_dd[765] c_dd[766] c_dd[767] c_dd[768] c_dd[769] c_dd[770] c_dd[771] c_dd[772] c_dd[773] c_dd[774] c_dd[775] c_dd[776] c_dd[777] c_dd[778] c_dd[779] c_dd[780] c_dd[781] c_dd[782] c_dd[783] c_dd[784] c_dd[785] c_dd[786] c_dd[787] c_dd[788] c_dd[789] c_dd[790] c_dd[791] c_dd[792] c_dd[793] c_dd[794] c_dd[795] c_dd[796] c_dd[797] c_dd[798] c_dd[799] c_dd[800] c_dd[801] c_dd[802] c_dd[803] c_dd[804] c_dd[805] c_dd[806] c_dd[807] c_dd[808] c_dd[809] c_dd[810] c_dd[811] c_dd[812] c_dd[813] c_dd[814] c_dd[815] c_dd[816] c_dd[817] c_dd[818] c_dd[819] c_dd[820] c_dd[821] c_dd[822] c_dd[823] c_dd[824] c_dd[825] c_dd[826] c_dd[827] c_dd[828] c_dd[829] c_dd[830] c_dd[831] c_dd[832] c_dd[833] c_dd[834] c_dd[835] c_dd[836] c_dd[837] c_dd[838] c_dd[839] c_dd[840] c_dd[841] c_dd[842] c_dd[843] c_dd[844] c_dd[845] c_dd[846] c_dd[847] c_dd[848] c_dd[849] c_dd[850] c_dd[851] c_dd[852] c_dd[853] c_dd[854] c_dd[855] c_dd[856] c_dd[857] c_dd[858] c_dd[859] c_dd[860] c_dd[861] c_dd[862] c_dd[863] c_dd[864] c_dd[865] c_dd[866] c_dd[867] c_dd[868] c_dd[869] c_dd[870] c_dd[871] c_dd[872] c_dd[873] c_dd[874] c_dd[875] c_dd[876] c_dd[877] c_dd[878] c_dd[879] c_dd[880] c_dd[881] c_dd[882] c_dd[883] c_dd[884] c_dd[885] c_dd[886] c_dd[887] c_dd[888] c_dd[889] c_dd[890] c_dd[891] c_dd[892] c_dd[893] c_dd[894] c_dd[895] c_dd[896] c_dd[897] c_dd[898] c_dd[899] c_dd[900] c_dd[901] c_dd[902] c_dd[903] c_dd[904] c_dd[905] c_dd[906] c_dd[907] c_dd[908] c_dd[909] c_dd[910] c_dd[911] c_dd[912] c_dd[913] c_dd[914] c_dd[915] c_dd[916] c_dd[917] c_dd[918] c_dd[919] c_dd[920] c_dd[921] c_dd[922] c_dd[923] c_dd[924] c_dd[925] c_dd[926] c_dd[927] c_dd[928] c_dd[929] c_dd[930] c_dd[931] c_dd[932] c_dd[933] c_dd[934] c_dd[935] c_dd[936] c_dd[937] c_dd[938] c_dd[939] c_dd[940] c_dd[941] c_dd[942] c_dd[943] c_dd[944] c_dd[945] c_dd[946] c_dd[947] c_dd[948] c_dd[949] c_dd[950] c_dd[951] c_dd[952] c_dd[953] c_dd[954] c_dd[955] c_dd[956] c_dd[957] c_dd[958] c_dd[959] c_dd[960] c_dd[961] c_dd[962] c_dd[963] c_dd[964] c_dd[965] c_dd[966] c_dd[967] c_dd[968] c_dd[969] c_dd[970] c_dd[971] c_dd[972] c_dd[973] c_dd[974] c_dd[975] c_dd[976] c_dd[977] c_dd[978] c_dd[979] c_dd[980] c_dd[981] c_dd[982] c_dd[983] c_dd[984] c_dd[985] c_dd[986] c_dd[987] c_dd[988] c_dd[989] c_dd[990] c_dd[991] c_dd[992] c_dd[993] c_dd[994] c_dd[995] c_dd[996] c_dd[997] c_dd[998] c_dd[999] c_dd[1000] c_dd[1001] c_dd[1002] c_dd[1003] c_dd[1004] c_dd[1005] c_dd[1006] c_dd[1007] c_dd[1008] c_dd[1009] c_dd[1010] c_dd[1011] c_dd[1012] c_dd[1013] c_dd[1014] c_dd[1015] c_dd[1016] c_dd[1017] c_dd[1018] c_dd[1019] c_dd[1020] c_dd[1021] c_dd[1022] c_dd[1023] c_dd[1024] c_dd[1025] c_dd[1026] c_dd[1027] c_dd[1028] c_dd[1029] c_dd[1030] c_dd[1031] c_dd[1032] c_dd[1033] c_dd[1034] c_dd[1035] c_dd[1036] c_dd[1037] c_dd[1038] c_dd[1039] c_dd[1040] c_dd[1041] c_dd[1042] c_dd[1043] c_dd[1044] c_dd[1045] c_dd[1046] c_dd[1047] c_dd[1048] c_dd[1049] c_dd[1050] c_dd[1051] c_dd[1052] c_dd[1053] c_dd[1054] c_dd[1055] c_dd[1056] c_dd[1057] c_dd[1058] c_dd[1059] c_dd[1060] c_dd[1061] c_dd[1062] c_dd[1063] c_dd[1064] c_dd[1065] c_dd[1066] c_dd[1067] c_dd[1068] c_dd[1069] c_dd[1070] c_dd[1071] c_dd[1072] c_dd[1073] c_dd[1074] c_dd[1075] c_dd[1076] c_dd[1077] c_dd[1078] c_dd[1079] c_dd[1080] c_dd[1081] c_dd[1082] c_dd[1083] c_dd[1084] c_dd[1085] c_dd[1086] c_dd[1087] c_dd[1088] c_dd[1089] c_dd[1090] c_dd[1091] c_dd[1092] c_dd[1093] c_dd[1094] c_dd[1095] c_dd[1096] c_dd[1097] c_dd[1098] c_dd[1099] c_dd[1100] c_dd[1101] c_dd[1102] c_dd[1103] c_dd[1104] c_dd[1105] c_dd[1106] c_dd[1107] c_dd[1108] c_dd[1109] c_dd[1110] c_dd[1111] c_dd[1112] c_dd[1113] c_dd[1114] c_dd[1115] c_dd[1116] c_dd[1117] c_dd[1118] c_dd[1119] c_dd[1120] c_dd[1121] c_dd[1122] c_dd[1123] c_dd[1124] c_dd[1125] c_dd[1126] c_dd[1127] c_dd[1128] c_dd[1129] c_dd[1130] c_dd[1131] c_dd[1132] c_dd[1133] c_dd[1134] c_dd[1135] c_dd[1136] c_dd[1137] c_dd[1138] c_dd[1139] c_dd[1140] c_dd[1141] c_dd[1142] c_dd[1143] c_dd[1144] c_dd[1145] c_dd[1146] c_dd[1147] c_dd[1148] c_dd[1149] c_dd[1150] c_dd[1151] c_dd[1152] c_dd[1153] c_dd[1154] c_dd[1155] c_dd[1156] c_dd[1157] c_dd[1158] c_dd[1159] c_dd[1160] c_dd[1161] c_dd[1162] c_dd[1163] c_dd[1164] c_dd[1165] c_dd[1166] c_dd[1167] c_dd[1168] c_dd[1169] c_dd[1170] c_dd[1171] c_dd[1172] c_dd[1173] c_dd[1174] c_dd[1175] c_dd[1176] c_dd[1177] c_dd[1178] c_dd[1179] c_dd[1180] c_dd[1181] c_dd[1182] c_dd[1183] c_dd[1184] c_dd[1185] c_dd[1186] c_dd[1187] c_dd[1188] c_dd[1189] c_dd[1190] c_dd[1191] c_dd[1192] c_dd[1193] c_dd[1194] c_dd[1195] c_dd[1196] c_dd[1197] c_dd[1198] c_dd[1199] c_dd[1200] c_dd[1201] c_dd[1202] c_dd[1203] c_dd[1204] c_dd[1205] c_dd[1206] c_dd[1207] c_dd[1208] c_dd[1209] c_dd[1210] c_dd[1211] c_dd[1212] c_dd[1213] c_dd[1214] c_dd[1215] c_dd[1216] c_dd[1217] c_dd[1218] c_dd[1219] c_dd[1220] c_dd[1221] c_dd[1222] c_dd[1223] c_dd[1224] c_dd[1225] c_dd[1226] c_dd[1227] c_dd[1228] c_dd[1229] c_dd[1230] c_dd[1231] c_dd[1232] c_dd[1233] c_dd[1234] c_dd[1235] c_dd[1236] c_dd[1237] c_dd[1238] c_dd[1239] c_dd[1240] c_dd[1241] c_dd[1242] c_dd[1243] c_dd[1244] c_dd[1245] c_dd[1246] c_dd[1247] c_dd[1248] c_dd[1249] c_dd[1250] c_dd[1251] c_dd[1252] c_dd[1253] c_dd[1254] c_dd[1255] c_dd[1256] c_dd[1257] c_dd[1258] c_dd[1259] c_dd[1260] c_dd[1261] c_dd[1262] c_dd[1263] c_dd[1264] c_dd[1265] c_dd[1266] c_dd[1267] c_dd[1268] c_dd[1269] c_dd[1270] c_dd[1271] c_dd[1272] c_dd[1273] c_dd[1274] c_dd[1275] c_dd[1276] c_dd[1277] c_dd[1278] c_dd[1279] c_dd[1280] c_dd[1281] c_dd[1282] c_dd[1283] c_dd[1284] c_dd[1285] c_dd[1286] c_dd[1287] c_dd[1288] c_dd[1289] c_dd[1290] c_dd[1291] c_dd[1292] c_dd[1293] c_dd[1294] c_dd[1295] c_dd[1296] c_dd[1297] c_dd[1298] c_dd[1299] c_dd[1300] c_dd[1301] c_dd[1302] c_dd[1303] c_dd[1304] c_dd[1305] c_dd[1306] c_dd[1307] c_dd[1308] c_dd[1309] c_dd[1310] c_dd[1311] c_dd[1312] c_dd[1313] c_dd[1314] c_dd[1315] c_dd[1316] c_dd[1317] c_dd[1318] c_dd[1319] c_dd[1320] c_dd[1321] c_dd[1322] c_dd[1323] c_dd[1324] c_dd[1325] c_dd[1326] c_dd[1327] c_dd[1328] c_dd[1329] c_dd[1330] c_dd[1331] c_dd[1332] c_dd[1333] c_dd[1334] c_dd[1335] c_dd[1336] c_dd[1337] c_dd[1338] c_dd[1339] c_dd[1340] c_dd[1341] c_dd[1342] c_dd[1343] c_dd[1344] c_dd[1345] c_dd[1346] c_dd[1347] c_dd[1348] c_dd[1349] c_dd[1350] c_dd[1351] c_dd[1352] c_dd[1353] c_dd[1354] c_dd[1355] c_dd[1356] c_dd[1357] c_dd[1358] c_dd[1359] c_dd[1360] c_dd[1361] c_dd[1362] c_dd[1363] c_dd[1364] c_dd[1365] c_dd[1366] c_dd[1367] c_dd[1368] c_dd[1369] c_dd[1370] c_dd[1371] c_dd[1372] c_dd[1373] c_dd[1374] c_dd[1375] c_dd[1376] c_dd[1377] c_dd[1378] c_dd[1379] c_dd[1380] c_dd[1381] c_dd[1382] c_dd[1383] c_dd[1384] c_dd[1385] c_dd[1386] c_dd[1387] c_dd[1388] c_dd[1389] c_dd[1390] c_dd[1391] c_dd[1392] c_dd[1393] c_dd[1394] c_dd[1395] c_dd[1396] c_dd[1397] c_dd[1398] c_dd[1399] c_dd[1400] c_dd[1401] c_dd[1402] c_dd[1403] c_dd[1404] c_dd[1405] c_dd[1406] c_dd[1407] c_dd[1408] c_dd[1409] c_dd[1410] c_dd[1411] c_dd[1412] c_dd[1413] c_dd[1414] c_dd[1415] c_dd[1416] c_dd[1417] c_dd[1418] c_dd[1419] c_dd[1420] c_dd[1421] c_dd[1422] c_dd[1423] c_dd[1424] c_dd[1425] c_dd[1426] c_dd[1427] c_dd[1428] c_dd[1429] c_dd[1430] c_dd[1431] c_dd[1432] c_dd[1433] c_dd[1434] c_dd[1435] c_dd[1436] c_dd[1437] c_dd[1438] c_dd[1439] c_dd[1440] c_dd[1441] c_dd[1442] c_dd[1443] c_dd[1444] c_dd[1445] c_dd[1446] c_dd[1447] c_dd[1448] c_dd[1449] c_dd[1450] c_dd[1451] c_dd[1452] c_dd[1453] c_dd[1454] c_dd[1455] c_dd[1456] c_dd[1457] c_dd[1458] c_dd[1459] c_dd[1460] c_dd[1461] c_dd[1462] c_dd[1463] c_dd[1464] c_dd[1465] c_dd[1466] c_dd[1467] c_dd[1468] c_dd[1469] c_dd[1470] c_dd[1471] c_dd[1472] c_dd[1473] c_dd[1474] c_dd[1475] c_dd[1476] c_dd[1477] c_dd[1478] c_dd[1479] c_dd[1480] c_dd[1481] c_dd[1482] c_dd[1483] c_dd[1484] c_dd[1485] c_dd[1486] c_dd[1487] c_dd[1488] c_dd[1489] c_dd[1490] c_dd[1491] c_dd[1492] c_dd[1493] c_dd[1494] c_dd[1495] c_dd[1496] c_dd[1497] c_dd[1498] c_dd[1499] c_dd[1500] c_dd[1501] c_dd[1502] c_dd[1503] c_dd[1504] c_dd[1505] c_dd[1506] c_dd[1507] c_dd[1508] c_dd[1509] c_dd[1510] c_dd[1511] c_dd[1512] c_dd[1513] c_dd[1514] c_dd[1515] c_dd[1516] c_dd[1517] c_dd[1518] c_dd[1519] c_dd[1520] c_dd[1521] c_dd[1522] c_dd[1523] c_dd[1524] c_dd[1525] c_dd[1526] c_dd[1527] c_dd[1528] c_dd[1529] c_dd[1530] c_dd[1531] c_dd[1532] c_dd[1533] c_dd[1534] c_dd[1535] c_dd[1536] c_dd[1537] c_dd[1538] c_dd[1539] c_dd[1540] c_dd[1541] c_dd[1542] c_dd[1543] c_dd[1544] c_dd[1545] c_dd[1546] c_dd[1547] c_dd[1548] c_dd[1549] c_dd[1550] c_dd[1551] c_dd[1552] c_dd[1553] c_dd[1554] c_dd[1555] c_dd[1556] c_dd[1557] c_dd[1558] c_dd[1559] c_dd[1560] c_dd[1561] c_dd[1562] c_dd[1563] c_dd[1564] c_dd[1565] c_dd[1566] c_dd[1567] c_dd[1568] c_dd[1569] c_dd[1570] c_dd[1571] c_dd[1572] c_dd[1573] c_dd[1574] c_dd[1575] c_dd[1576] c_dd[1577] c_dd[1578] c_dd[1579] c_dd[1580] c_dd[1581] c_dd[1582] c_dd[1583] c_dd[1584] c_dd[1585] c_dd[1586] c_dd[1587] c_dd[1588] c_dd[1589] c_dd[1590] c_dd[1591] c_dd[1592] c_dd[1593] c_dd[1594] c_dd[1595] c_dd[1596] c_dd[1597] c_dd[1598] c_dd[1599] c_dd[1600] c_dd[1601] c_dd[1602] c_dd[1603] c_dd[1604] c_dd[1605] c_dd[1606] c_dd[1607] c_dd[1608] c_dd[1609] c_dd[1610] c_dd[1611] c_dd[1612] c_dd[1613] c_dd[1614] c_dd[1615] c_dd[1616] c_dd[1617] c_dd[1618] c_dd[1619] c_dd[1620] c_dd[1621] c_dd[1622] c_dd[1623] c_dd[1624] c_dd[1625] c_dd[1626] c_dd[1627] c_dd[1628] c_dd[1629] c_dd[1630] c_dd[1631] c_dd[1632] c_dd[1633] c_dd[1634] c_dd[1635] c_dd[1636] c_dd[1637] c_dd[1638] c_dd[1639] c_dd[1640] c_dd[1641] c_dd[1642] c_dd[1643] c_dd[1644] c_dd[1645] c_dd[1646] c_dd[1647] c_dd[1648] c_dd[1649] c_dd[1650] c_dd[1651] c_dd[1652] c_dd[1653] c_dd[1654] c_dd[1655] c_dd[1656] c_dd[1657] c_dd[1658] c_dd[1659] c_dd[1660] c_dd[1661] c_dd[1662] c_dd[1663] c_dd[1664] c_dd[1665] c_dd[1666] c_dd[1667] c_dd[1668] c_dd[1669] c_dd[1670] c_dd[1671] c_dd[1672] c_dd[1673] c_dd[1674] c_dd[1675] c_dd[1676] c_dd[1677] c_dd[1678] c_dd[1679] c_dd[1680] c_dd[1681] c_dd[1682] c_dd[1683] c_dd[1684] c_dd[1685] c_dd[1686] c_dd[1687] c_dd[1688] c_dd[1689] c_dd[1690] c_dd[1691] c_dd[1692] c_dd[1693] c_dd[1694] c_dd[1695] c_dd[1696] c_dd[1697] c_dd[1698] c_dd[1699] c_dd[1700] c_dd[1701] c_dd[1702] c_dd[1703] c_dd[1704] c_dd[1705] c_dd[1706] c_dd[1707] c_dd[1708] c_dd[1709] c_dd[1710] c_dd[1711] c_dd[1712] c_dd[1713] c_dd[1714] c_dd[1715] c_dd[1716] c_dd[1717] c_dd[1718] c_dd[1719] c_dd[1720] c_dd[1721] c_dd[1722] c_dd[1723] c_dd[1724] c_dd[1725] c_dd[1726] c_dd[1727] c_dd[1728] c_dd[1729] c_dd[1730] c_dd[1731] c_dd[1732] c_dd[1733] c_dd[1734] c_dd[1735] c_dd[1736] c_dd[1737] c_dd[1738] c_dd[1739] c_dd[1740] c_dd[1741] c_dd[1742] c_dd[1743] c_dd[1744] c_dd[1745] c_dd[1746] c_dd[1747] c_dd[1748] c_dd[1749] c_dd[1750] c_dd[1751] c_dd[1752] c_dd[1753] c_dd[1754] c_dd[1755] c_dd[1756] c_dd[1757] c_dd[1758] c_dd[1759] c_dd[1760] c_dd[1761] c_dd[1762] c_dd[1763] c_dd[1764] c_dd[1765] c_dd[1766] c_dd[1767] c_dd[1768] c_dd[1769] c_dd[1770] c_dd[1771] c_dd[1772] c_dd[1773] c_dd[1774] c_dd[1775] c_dd[1776] c_dd[1777] c_dd[1778] c_dd[1779] c_dd[1780] c_dd[1781] c_dd[1782] c_dd[1783] c_dd[1784] c_dd[1785] c_dd[1786] c_dd[1787] c_dd[1788] c_dd[1789] c_dd[1790] c_dd[1791] c_dd[1792] c_dd[1793] c_dd[1794] c_dd[1795] c_dd[1796] c_dd[1797] c_dd[1798] c_dd[1799] c_dd[1800] c_dd[1801] c_dd[1802] c_dd[1803] c_dd[1804] c_dd[1805] c_dd[1806] c_dd[1807] c_dd[1808] c_dd[1809] c_dd[1810] c_dd[1811] c_dd[1812] c_dd[1813] c_dd[1814] c_dd[1815] c_dd[1816] c_dd[1817] c_dd[1818] c_dd[1819] c_dd[1820] c_dd[1821] c_dd[1822] c_dd[1823] c_dd[1824] c_dd[1825] c_dd[1826] c_dd[1827] c_dd[1828] c_dd[1829] c_dd[1830] c_dd[1831] c_dd[1832] c_dd[1833] c_dd[1834] c_dd[1835] c_dd[1836] c_dd[1837] c_dd[1838] c_dd[1839] c_dd[1840] c_dd[1841] c_dd[1842] c_dd[1843] c_dd[1844] c_dd[1845] c_dd[1846] c_dd[1847] c_dd[1848] c_dd[1849] c_dd[1850] c_dd[1851] c_dd[1852] c_dd[1853] c_dd[1854] c_dd[1855] c_dd[1856] c_dd[1857] c_dd[1858] c_dd[1859] c_dd[1860] c_dd[1861] c_dd[1862] c_dd[1863] c_dd[1864] c_dd[1865] c_dd[1866] c_dd[1867] c_dd[1868] c_dd[1869] c_dd[1870] c_dd[1871] c_dd[1872] c_dd[1873] c_dd[1874] c_dd[1875] c_dd[1876] c_dd[1877] c_dd[1878] c_dd[1879] c_dd[1880] c_dd[1881] c_dd[1882] c_dd[1883] c_dd[1884] c_dd[1885] c_dd[1886] c_dd[1887] c_dd[1888] c_dd[1889] c_dd[1890] c_dd[1891] c_dd[1892] c_dd[1893] c_dd[1894] c_dd[1895] c_dd[1896] c_dd[1897] c_dd[1898] c_dd[1899] c_dd[1900] c_dd[1901] c_dd[1902] c_dd[1903] c_dd[1904] c_dd[1905] c_dd[1906] c_dd[1907] c_dd[1908] c_dd[1909] c_dd[1910] c_dd[1911] c_dd[1912] c_dd[1913] c_dd[1914] c_dd[1915] c_dd[1916] c_dd[1917] c_dd[1918] c_dd[1919] c_dd[1920] c_dd[1921] c_dd[1922] c_dd[1923] c_dd[1924] c_dd[1925] c_dd[1926] c_dd[1927] c_dd[1928] c_dd[1929] c_dd[1930] c_dd[1931] c_dd[1932] c_dd[1933] c_dd[1934] c_dd[1935] c_dd[1936] c_dd[1937] c_dd[1938] c_dd[1939] c_dd[1940] c_dd[1941] c_dd[1942] c_dd[1943] c_dd[1944] c_dd[1945] c_dd[1946] c_dd[1947] c_dd[1948] c_dd[1949] c_dd[1950] c_dd[1951] c_dd[1952] c_dd[1953] c_dd[1954] c_dd[1955] c_dd[1956] c_dd[1957] c_dd[1958] c_dd[1959] c_dd[1960] c_dd[1961] c_dd[1962] c_dd[1963] c_dd[1964] c_dd[1965] c_dd[1966] c_dd[1967] c_dd[1968] c_dd[1969] c_dd[1970] c_dd[1971] c_dd[1972] c_dd[1973] c_dd[1974] c_dd[1975] c_dd[1976] c_dd[1977] c_dd[1978] c_dd[1979] c_dd[1980] c_dd[1981] c_dd[1982] c_dd[1983] c_dd[1984] c_dd[1985] c_dd[1986] c_dd[1987] c_dd[1988] c_dd[1989] c_dd[1990] c_dd[1991] c_dd[1992] c_dd[1993] c_dd[1994] c_dd[1995] c_dd[1996] c_dd[1997] c_dd[1998] c_dd[1999] c_dd[2000] c_dd[2001] c_dd[2002] c_dd[2003] c_dd[2004] c_dd[2005] c_dd[2006] c_dd[2007] c_dd[2008] c_dd[2009] c_dd[2010] c_dd[2011] c_dd[2012] c_dd[2013] c_dd[2014] c_dd[2015] c_dd[2016] c_dd[2017] c_dd[2018] c_dd[2019] c_dd[2020] c_dd[2021] c_dd[2022] c_dd[2023] c_dd[2024] c_dd[2025] c_dd[2026] c_dd[2027] c_dd[2028] c_dd[2029] c_dd[2030] c_dd[2031] c_dd[2032] c_dd[2033] c_dd[2034] c_dd[2035] c_dd[2036] c_dd[2037] c_dd[2038] c_dd[2039] c_dd[2040] c_dd[2041] c_dd[2042] c_dd[2043] c_dd[2044] c_dd[2045] c_dd[2046] c_dd[2047] c_dd[2048] c_dd[2049] c_dd[2050] c_dd[2051] c_dd[2052] c_dd[2053] c_dd[2054] c_dd[2055] c_dd[2056] c_dd[2057] c_dd[2058] c_dd[2059] c_dd[2060] c_dd[2061] c_dd[2062] c_dd[2063] c_dd[2064] c_dd[2065] c_dd[2066] c_dd[2067] c_dd[2068] c_dd[2069] c_dd[2070] c_dd[2071] c_dd[2072] c_dd[2073] c_dd[2074] c_dd[2075] c_dd[2076] c_dd[2077] c_dd[2078] c_dd[2079] c_dd[2080] c_dd[2081] c_dd[2082] c_dd[2083] c_dd[2084] c_dd[2085] c_dd[2086] c_dd[2087] c_dd[2088] c_dd[2089] c_dd[2090] c_dd[2091] c_dd[2092] c_dd[2093] c_dd[2094] c_dd[2095] c_dd[2096] c_dd[2097] c_dd[2098] c_dd[2099] c_dd[2100] c_dd[2101] c_dd[2102] c_dd[2103] c_dd[2104] c_dd[2105] c_dd[2106] c_dd[2107] c_dd[2108] c_dd[2109] c_dd[2110] c_dd[2111] c_dd[2112] c_dd[2113] c_dd[2114] c_dd[2115] c_dd[2116] c_dd[2117] c_dd[2118] c_dd[2119] c_dd[2120] c_dd[2121] c_dd[2122] c_dd[2123] c_dd[2124] c_dd[2125] c_dd[2126] c_dd[2127] c_dd[2128] c_dd[2129] c_dd[2130] c_dd[2131] c_dd[2132] c_dd[2133] c_dd[2134] c_dd[2135] c_dd[2136] c_dd[2137] c_dd[2138] c_dd[2139] c_dd[2140] c_dd[2141] c_dd[2142] c_dd[2143] c_dd[2144] c_dd[2145] c_dd[2146] c_dd[2147] c_dd[2148] c_dd[2149] c_dd[2150] c_dd[2151] c_dd[2152] c_dd[2153] c_dd[2154] c_dd[2155] c_dd[2156] c_dd[2157] c_dd[2158] c_dd[2159] c_dd[2160] c_dd[2161] c_dd[2162] c_dd[2163] c_dd[2164] c_dd[2165] c_dd[2166] c_dd[2167] c_dd[2168] c_dd[2169] c_dd[2170] c_dd[2171] c_dd[2172] c_dd[2173] c_dd[2174] c_dd[2175] c_dd[2176] c_dd[2177] c_dd[2178] c_dd[2179] c_dd[2180] c_dd[2181] c_dd[2182] c_dd[2183] c_dd[2184] c_dd[2185] c_dd[2186] c_dd[2187] c_dd[2188] c_dd[2189] c_dd[2190] c_dd[2191] c_dd[2192] c_dd[2193] c_dd[2194] c_dd[2195] c_dd[2196] c_dd[2197] c_dd[2198] c_dd[2199] c_dd[2200] c_dd[2201] c_dd[2202] c_dd[2203] c_dd[2204] c_dd[2205] c_dd[2206] c_dd[2207] c_dd[2208] c_dd[2209] c_dd[2210] c_dd[2211] c_dd[2212] c_dd[2213] c_dd[2214] c_dd[2215] c_dd[2216] c_dd[2217] c_dd[2218] c_dd[2219] c_dd[2220] c_dd[2221] c_dd[2222] c_dd[2223] c_dd[2224] c_dd[2225] c_dd[2226] c_dd[2227] c_dd[2228] c_dd[2229] c_dd[2230] c_dd[2231] c_dd[2232] c_dd[2233] c_dd[2234] c_dd[2235] c_dd[2236] c_dd[2237] c_dd[2238] c_dd[2239] c_dd[2240] c_dd[2241] c_dd[2242] c_dd[2243] c_dd[2244] c_dd[2245] c_dd[2246] c_dd[2247] c_dd[2248] c_dd[2249] c_dd[2250] c_dd[2251] c_dd[2252] c_dd[2253] c_dd[2254] c_dd[2255] c_dd[2256] c_dd[2257] c_dd[2258] c_dd[2259] c_dd[2260] c_dd[2261] c_dd[2262] c_dd[2263] c_dd[2264] c_dd[2265] c_dd[2266] c_dd[2267] c_dd[2268] c_dd[2269] c_dd[2270] c_dd[2271] c_dd[2272] c_dd[2273] c_dd[2274] c_dd[2275] c_dd[2276] c_dd[2277] c_dd[2278] c_dd[2279] c_dd[2280] c_dd[2281] c_dd[2282] c_dd[2283] c_dd[2284] c_dd[2285] c_dd[2286] c_dd[2287] c_dd[2288] c_dd[2289] c_dd[2290] c_dd[2291] c_dd[2292] c_dd[2293] c_dd[2294] c_dd[2295] c_dd[2296] c_dd[2297] c_dd[2298] c_dd[2299] c_dd[2300] c_dd[2301] c_dd[2302] c_dd[2303] c_dd[2304] c_dd[2305] c_dd[2306] c_dd[2307] c_dd[2308] c_dd[2309] c_dd[2310] c_dd[2311] c_dd[2312] c_dd[2313] c_dd[2314] c_dd[2315] c_dd[2316] c_dd[2317] c_dd[2318] c_dd[2319] c_dd[2320] c_dd[2321] c_dd[2322] c_dd[2323] c_dd[2324] c_dd[2325] c_dd[2326] c_dd[2327] c_dd[2328] c_dd[2329] c_dd[2330] c_dd[2331] c_dd[2332] c_dd[2333] c_dd[2334] c_dd[2335] c_dd[2336] c_dd[2337] c_dd[2338] c_dd[2339] c_dd[2340] c_dd[2341] c_dd[2342] c_dd[2343] c_dd[2344] c_dd[2345] c_dd[2346] c_dd[2347] c_dd[2348] c_dd[2349] c_dd[2350] c_dd[2351] c_dd[2352] c_dd[2353] c_dd[2354] c_dd[2355] c_dd[2356] c_dd[2357] c_dd[2358] c_dd[2359] c_dd[2360] c_dd[2361] c_dd[2362] c_dd[2363] c_dd[2364] c_dd[2365] c_dd[2366] c_dd[2367] c_dd[2368] c_dd[2369] c_dd[2370] c_dd[2371] c_dd[2372] c_dd[2373] c_dd[2374] c_dd[2375] c_dd[2376] c_dd[2377] c_dd[2378] c_dd[2379] c_dd[2380] c_dd[2381] c_dd[2382] c_dd[2383] c_dd[2384] c_dd[2385] c_dd[2386] c_dd[2387] c_dd[2388] c_dd[2389] c_dd[2390] c_dd[2391] c_dd[2392] c_dd[2393] c_dd[2394] c_dd[2395] c_dd[2396] c_dd[2397] c_dd[2398] c_dd[2399] c_dd[2400] c_dd[2401] c_dd[2402] c_dd[2403] c_dd[2404] c_dd[2405] c_dd[2406] c_dd[2407] c_dd[2408] c_dd[2409] c_dd[2410] c_dd[2411] c_dd[2412] c_dd[2413] c_dd[2414] c_dd[2415] c_dd[2416] c_dd[2417] c_dd[2418] c_dd[2419] c_dd[2420] c_dd[2421] c_dd[2422] c_dd[2423] c_dd[2424] c_dd[2425] c_dd[2426] c_dd[2427] c_dd[2428] c_dd[2429] c_dd[2430] c_dd[2431] c_dd[2432] c_dd[2433] c_dd[2434] c_dd[2435] c_dd[2436] c_dd[2437] c_dd[2438] c_dd[2439] c_dd[2440] c_dd[2441] c_dd[2442] c_dd[2443] c_dd[2444] c_dd[2445] c_dd[2446] c_dd[2447] c_dd[2448] c_dd[2449] c_dd[2450] c_dd[2451] c_dd[2452] c_dd[2453] c_dd[2454] c_dd[2455] c_dd[2456] c_dd[2457] c_dd[2458] c_dd[2459] c_dd[2460] c_dd[2461] c_dd[2462] c_dd[2463] c_dd[2464] c_dd[2465] c_dd[2466] c_dd[2467] c_dd[2468] c_dd[2469] c_dd[2470] c_dd[2471] c_dd[2472] c_dd[2473] c_dd[2474] c_dd[2475] c_dd[2476] c_dd[2477] c_dd[2478] c_dd[2479] c_dd[2480] c_dd[2481] c_dd[2482] c_dd[2483] c_dd[2484] c_dd[2485] c_dd[2486] c_dd[2487] c_dd[2488] c_dd[2489] c_dd[2490] c_dd[2491] c_dd[2492] c_dd[2493] c_dd[2494] c_dd[2495] c_dd[2496] c_dd[2497] c_dd[2498] c_dd[2499] c_dd[2500] c_dd[2501] c_dd[2502] c_dd[2503] c_dd[2504] c_dd[2505] c_dd[2506] c_dd[2507] c_dd[2508] c_dd[2509] c_dd[2510] c_dd[2511] c_dd[2512] c_dd[2513] c_dd[2514] c_dd[2515] c_dd[2516] c_dd[2517] c_dd[2518] c_dd[2519] c_dd[2520] c_dd[2521] c_dd[2522] c_dd[2523] c_dd[2524] c_dd[2525] c_dd[2526] c_dd[2527] c_dd[2528] c_dd[2529] c_dd[2530] c_dd[2531] c_dd[2532] c_dd[2533] c_dd[2534] c_dd[2535] c_dd[2536] c_dd[2537] c_dd[2538] c_dd[2539] c_dd[2540] c_dd[2541] c_dd[2542] c_dd[2543] c_dd[2544] c_dd[2545] c_dd[2546] c_dd[2547] c_dd[2548] c_dd[2549] c_dd[2550] c_dd[2551] c_dd[2552] c_dd[2553] c_dd[2554] c_dd[2555] c_dd[2556] c_dd[2557] c_dd[2558] c_dd[2559] c_dd[2560] c_dd[2561] c_dd[2562] c_dd[2563] c_dd[2564] c_dd[2565] c_dd[2566] c_dd[2567] c_dd[2568] c_dd[2569] c_dd[2570] c_dd[2571] c_dd[2572] c_dd[2573] c_dd[2574] c_dd[2575] c_dd[2576] c_dd[2577] c_dd[2578] c_dd[2579] c_dd[2580] c_dd[2581] c_dd[2582] c_dd[2583] c_dd[2584] c_dd[2585] c_dd[2586] c_dd[2587] c_dd[2588] c_dd[2589] c_dd[2590] c_dd[2591] c_dd[2592] c_dd[2593] c_dd[2594] c_dd[2595] c_dd[2596] c_dd[2597] c_dd[2598] c_dd[2599] c_dd[2600] c_dd[2601] c_dd[2602] c_dd[2603] c_dd[2604] c_dd[2605] c_dd[2606] c_dd[2607] c_dd[2608] c_dd[2609] c_dd[2610] c_dd[2611] c_dd[2612] c_dd[2613] c_dd[2614] c_dd[2615] c_dd[2616] c_dd[2617] c_dd[2618] c_dd[2619] c_dd[2620] c_dd[2621] c_dd[2622] c_dd[2623] c_dd[2624] c_dd[2625] c_dd[2626] c_dd[2627] c_dd[2628] c_dd[2629] c_dd[2630] c_dd[2631] c_dd[2632] c_dd[2633] c_dd[2634] c_dd[2635] c_dd[2636] c_dd[2637] c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] c_dd[2694] c_dd[2695] c_dd[2696] c_dd[2697] c_dd[2698] c_dd[2699] c_dd[2700] c_dd[2701] c_dd[2702] c_dd[2703] c_dd[2704] c_dd[2705] c_dd[2706] c_dd[2707] c_dd[2708] c_dd[2709] c_dd[2710] c_dd[2711] c_dd[2712] c_dd[2713] c_dd[2714] c_dd[2715] c_dd[2716] c_dd[2717] c_dd[2718] c_dd[2719] c_dd[2720] c_dd[2721] c_dd[2722] c_dd[2723] c_dd[2724] c_dd[2725] c_dd[2726] c_dd[2727] c_dd[2728] c_dd[2729] c_dd[2730] c_dd[2731] c_dd[2732] c_dd[2733] c_dd[2734] c_dd[2735] c_dd[2736] c_dd[2737] c_dd[2738] c_dd[2739] c_dd[2740] c_dd[2741] c_dd[2742] c_dd[2743] c_dd[2744] c_dd[2745] c_dd[2746] c_dd[2747] c_dd[2748] c_dd[2749] c_dd[2750] c_dd[2751] c_dd[2752] c_dd[2753] c_dd[2754] c_dd[2755] c_dd[2756] c_dd[2757] c_dd[2758] c_dd[2759] c_dd[2760] c_dd[2761] c_dd[2762] c_dd[2763] c_dd[2764] c_dd[2765] c_dd[2766] c_dd[2767] c_dd[2768] c_dd[2769] c_dd[2770] c_dd[2771] c_dd[2772] c_dd[2773] c_dd[2774] c_dd[2775] c_dd[2776] c_dd[2777] c_dd[2778] c_dd[2779] c_dd[2780] c_dd[2781] c_dd[2782] c_dd[2783] c_dd[2784] c_dd[2785] c_dd[2786] c_dd[2787] c_dd[2788] c_dd[2789] c_dd[2790] c_dd[2791] c_dd[2792] c_dd[2793] c_dd[2794] c_dd[2795] c_dd[2796] c_dd[2797] c_dd[2798] c_dd[2799] c_dd[2800] c_dd[2801] c_dd[2802] c_dd[2803] c_dd[2804] c_dd[2805] c_dd[2806] c_dd[2807] c_dd[2808] c_dd[2809] c_dd[2810] c_dd[2811] c_dd[2812] c_dd[2813] c_dd[2814] c_dd[2815] c_dd[2816] c_dd[2817] c_dd[2818] c_dd[2819] c_dd[2820] c_dd[2821] c_dd[2822] c_dd[2823] c_dd[2824] c_dd[2825] c_dd[2826] c_dd[2827] c_dd[2828] c_dd[2829] c_dd[2830] c_dd[2831] c_dd[2832] c_dd[2833] c_dd[2834] c_dd[2835] c_dd[2836] c_dd[2837] c_dd[2838] c_dd[2839] c_dd[2840] c_dd[2841] c_dd[2842] c_dd[2843] c_dd[2844] c_dd[2845] c_dd[2846] c_dd[2847] c_dd[2848] c_dd[2849] c_dd[2850] c_dd[2851] c_dd[2852] c_dd[2853] c_dd[2854] c_dd[2855] c_dd[2856] c_dd[2857] c_dd[2858] c_dd[2859] c_dd[2860] c_dd[2861] c_dd[2862] c_dd[2863] c_dd[2864] c_dd[2865] c_dd[2866] c_dd[2867] c_dd[2868] c_dd[2869] c_dd[2870] c_dd[2871] c_dd[2872] c_dd[2873] c_dd[2874] c_dd[2875] c_dd[2876] c_dd[2877] c_dd[2878] c_dd[2879] c_dd[2880] c_dd[2881] c_dd[2882] c_dd[2883] c_dd[2884] c_dd[2885] c_dd[2886] c_dd[2887] c_dd[2888] c_dd[2889] c_dd[2890] c_dd[2891] c_dd[2892] c_dd[2893] c_dd[2894] c_dd[2895] c_dd[2896] c_dd[2897] c_dd[2898] c_dd[2899] c_dd[2900] c_dd[2901] c_dd[2902] c_dd[2903] c_dd[2904] c_dd[2905] c_dd[2906] c_dd[2907] c_dd[2908] c_dd[2909] c_dd[2910] c_dd[2911] c_dd[2912] c_dd[2913] c_dd[2914] c_dd[2915] c_dd[2916] c_dd[2917] c_dd[2918] c_dd[2919] c_dd[2920] c_dd[2921] c_dd[2922] c_dd[2923] c_dd[2924] c_dd[2925] c_dd[2926] c_dd[2927] c_dd[2928] +1 -0.856132 0.593222 -2.86084 -7.10128 -5.05555 5.20314 -15.1809 -1.74794 -5.09676 -0.922509 -3.11508 25.6236 0.0564101 8.08493 0.369188 4.59873 107.382 -9.90739 34.9552 -3.02748 21.3336 -273.599 10.2632 -98.7453 3.6802 -64.7675 364.475 -3.72898 109.016 -0.937594 60.8223 -201.891 -15.6904 -67.6831 -5.57495 -8.4059 -5.32775 -22.8246 830.091 1.34722 266.963 0.384199 8.20031 0.463011 82.4416 -3022.97 176.62 -993.467 59.5287 46.6855 59.417 -322.765 -7905.97 174.567 -2791.24 44.1184 40.8778 44.6917 -1037.95 -2386.62 -5066.67 -0.635088 1.85601 -0.365118 -8.84895 -10.4586 5.50054 -11.2614 -0.563553 -3.93619 -0.806978 -2.47706 80.1686 0.19229 26.4062 0.11656 16.1885 13.7048 -8.79543 1.33127 -9.56974 -0.287023 -340.934 -20.0511 -116.773 -7.99316 -70.401 754.004 4.74973 239.749 6.09728 141.406 -149.765 -5.13977 -51.5855 -1.60604 -7.32301 -1.74981 -18.3023 2597.1 4.55627 859.239 1.49841 3.22742 1.51667 282.089 -385.811 163.88 -68.0512 63.9204 178.308 53.0974 19.2056 -9851.67 -415.107 -3357.31 -134.216 -191.386 -144.838 -1172.16 -1770.42 1049.07 0.603588 -1.07643 1.27259 7.67838 5.77429 -5.46089 10.7028 0.862251 3.5257 0.591333 2.42573 -46.4954 -0.563351 -15.3944 -0.237119 -9.00331 -47.7671 10.118 -16.6508 8.30358 -12.0848 295.834 9.93174 100.709 14.5892 62.2271 -416.292 -3.13553 -129.728 1.2601 -75.2712 142.337 7.78091 47.1184 2.55487 5.40275 2.62421 15.4629 -1506.24 -12.4006 -500.052 -4.35695 -5.53288 -4.21109 -165.354 1344.71 -185.746 462.601 -59.5677 -151.331 -61.1272 163.567 8548.46 216.351 2901.32 81.0365 313.505 81.7304 999.859 1682.61 1337.32 0.415392 0.0863898 2.48114 1.05812 0.193004 -2.3989 7.36572 0.0484753 2.23724 0.0404297 1.23867 3.73152 -0.121431 0.701357 -0.0738916 -0.0133624 -93.1304 0.912471 -31.4326 0.526727 -18.1343 40.7675 0.171254 10.6557 -1.03848 5.41793 -13.9144 -1.73773 -4.72609 -1.14614 -2.77359 97.9567 0.523516 30.75 0.125366 0.468559 0.139884 8.95996 120.885 -2.60378 28.5964 -0.983665 -1.56279 -0.953065 1.54966 2621.76 -9.04368 882.572 -7.606 -1.09715 -3.92545 299.874 1178.02 6.74766 337.737 3.28053 -15.5326 2.00855 75.617 1157.98 3728.92 0.351263 0.0745546 2.07348 0.805986 0.839254 -2.34878 6.22858 0.0704319 2.13969 0.128101 1.35255 3.22031 0.150204 1.44151 0.278563 1.11513 -77.8288 0.677625 -26.679 0.904601 -15.3943 31.0532 3.85332 9.46477 2.27622 5.30282 -60.5052 -1.52507 -17.9636 -1.03979 -10.5479 82.8338 0.703712 28.2001 0.249213 1.22885 0.263424 9.80114 104.324 3.26015 42.739 1.22216 6.04465 1.19441 19.6745 2190.99 -5.96395 745.273 -4.99246 -9.63289 -2.68728 258.316 897.317 76.8576 283.231 22.842 47.2564 23.673 84.7679 979.205 3158.34 0.467764 0.08042 2.8843 1.38669 -0.626664 -2.50578 8.29438 0.285913 2.7588 0.196111 1.63714 3.47366 0.180947 1.43892 0.0980219 0.883709 -108.263 4.33754 -37.2412 2.6873 -21.7406 53.4267 -1.14253 14.9195 -0.0989172 8.32795 45.1788 0.480043 13.6142 0.604221 7.75698 110.307 2.64045 36.7503 0.902388 1.86271 0.892278 12.2548 112.531 3.92539 43.5961 1.40974 2.14775 1.40624 18.6364 3047.76 -72.0111 1039.14 -28.2044 -40.2181 -24.5708 361.452 1543.83 -17.4902 461.009 -7.24747 3.95615 -8.41389 117.79 1303.97 4141.8 0.650386 -0.170817 3.97733 5.46557 -1.09449 -5.167 11.5326 0.733209 4.11863 0.534959 2.40129 -7.37829 0.784163 -2.53003 0.579789 -1.43326 -149.29 5.04634 -46.4861 4.77059 -28.5584 210.578 -1.99294 74.0539 -3.66685 46.9764 78.9065 -0.619676 25.9312 -1.33198 15.3841 153.372 6.64738 53.605 2.34546 4.91534 2.3321 19.5666 -239.024 16.8984 -81.2341 5.82873 12.4564 5.84025 -28.1453 4202.74 -81.7534 1341.57 -29.8044 -75.445 -24.7091 408.628 6084.9 -20.5788 2110.81 -10.446 -47.5349 -7.51897 762.658 1813.06 4799.2 -0.0741862 0.00899981 -0.467808 0.0433111 -0.614754 0.601781 -1.31547 -0.185995 -0.449672 -0.258069 -0.148429 0.388738 0.0378927 0.120741 -0.0847296 0.374971 17.5593 -1.00826 6.4724 -0.370269 4.24392 1.6687 3.04407 0.490898 2.3838 0.0436587 44.3201 0.755641 15.2396 -0.863811 9.6856 -17.4944 -1.66577 -5.93607 -0.576677 -2.3077 -0.595008 -2.05157 12.5934 0.820324 4.00875 0.300932 -1.82646 0.346674 1.20199 -494.32 17.3989 -176.651 5.20442 5.29209 4.70495 -66.9483 48.2189 58.7824 14.8787 18.796 46.1049 20.5914 4.33432 -206.807 -583.017 0.0766647 -0.00906153 0.482606 -0.0441492 0.632396 -0.619577 1.35942 0.197533 0.524766 0.043362 0.194836 -0.391404 0.153955 -0.121377 -0.451783 -0.374606 -18.1148 0.972067 -5.67065 0.895835 -3.56327 -1.70099 -1.29125 -2.5865 -1.21264 -1.75635 -45.592 -3.30787 -16.6114 -1.80596 -9.79956 18.0789 1.76863 6.66698 0.630605 0.404769 0.618796 2.6607 -12.6797 3.32301 -4.03208 1.09644 -9.76062 1.01591 -1.20822 509.957 -16.6715 163.349 -4.82011 -15.1033 -5.19622 50.0882 -49.152 -25.0186 -55.3535 -7.63936 -23.547 -8.67198 -45.0988 213.716 603.307 -0.589611 0.197384 -2.97496 -2.58925 -0.709016 3.03521 -10.455 0.273285 -3.35203 -0.054791 -2.15242 8.52582 -0.0860261 3.40851 -0.115292 2.14901 111.666 2.4129 35.6187 -1.20966 19.3212 -99.759 -1.70064 -37.2362 1.11711 -22.3967 51.1158 2.77629 16.2206 1.05947 10.1863 -139.04 2.2899 -45.2114 0.852895 -0.642067 0.817421 -14.3013 276.198 -1.81501 104.342 -0.526643 -2.41445 -0.614226 43.147 -3143.56 -54.974 -1019.38 -13.9067 12.1651 -16.1787 -320.815 -2882.65 -41.2001 -1041.47 -8.8602 10.575 -11.0726 -402.054 -1643.64 -4206.34 0.436805 -0.133087 2.13333 1.72118 1.68192 -2.69574 7.74542 -0.435369 2.71093 -0.0345115 1.58514 -5.74856 -0.0505363 -1.81517 0.150458 -1.44269 -80.0751 -4.70116 -25.8917 -0.650925 -14.4522 66.314 4.17075 23.9631 0.230766 14.3504 -121.256 0.292328 -40.4775 -0.877893 -24.6408 103.006 -3.76141 35.5124 -1.22869 -0.190193 -1.26194 12.6322 -186.227 -1.12036 -59.9212 -0.280664 3.19853 -0.349659 -18.4579 2254.23 95.178 737.556 31.5458 19.7726 30.9687 236.648 1916.22 85.9553 677.1 23.5865 11.7211 25.5671 252.571 1217.67 3160.83 0.54715 -0.171543 2.71564 2.2975 1.08511 -2.91681 9.70206 -0.297068 3.44623 -0.104144 2.25923 -7.40961 -0.0718875 -1.98628 -0.293487 -1.02156 -101.932 -2.10715 -32.084 0.485522 -17.228 88.5184 0.0174179 33.4767 -2.38478 20.6113 -78.2302 2.73993 -25.3233 1.52213 -14.7258 129.028 -2.51034 44.9309 -0.919649 -0.778304 -0.910279 16.3008 -240.038 -1.58984 -69.6035 -0.517406 -6.40408 -0.572867 -16.1477 2869.54 48.3913 922.455 12.3428 0.506767 14.1273 284.659 2557.84 7.82351 932.518 -1.85142 -36.2288 0.00844055 365.546 1525.28 3942.9 -0.0703289 -0.0646839 -0.537519 1.17573 -0.357282 0.115403 -1.24707 -0.13216 -0.343843 -0.0794444 -0.0396356 -2.79396 -0.437201 -0.699131 -0.164962 0.130326 20.1759 1.07683 6.57721 0.154017 3.59546 45.2989 -0.242059 14.5853 0.390975 8.64637 25.7579 -2.52452 10.5123 -1.03705 7.03858 -16.5848 -1.1876 -4.89644 -0.400579 -0.722996 -0.370097 -1.20217 -90.5116 -9.45628 -25.1692 -3.21861 -3.58743 -3.14207 -4.98057 -567.982 -21.9604 -186.84 -7.5949 -4.79444 -8.22891 -60.7816 1308.96 -0.831108 428.161 2.16711 12.5017 0.645159 135.915 -196.054 -801.293 -0.0861313 -0.0679785 -0.758761 -0.451939 0.989488 0.675408 -1.52728 0.345141 -0.466307 -0.0197755 -0.258945 -2.93626 -0.150629 -0.826162 -0.516151 -0.442627 28.4803 5.27283 10.4462 0.241496 6.83604 -17.4124 -16.0225 -5.37159 -10.9842 -3.02259 -71.3362 2.9375 -21.7463 -3.03549 -12.585 -20.3113 3.04058 -6.39743 0.916984 -0.198161 0.970476 -1.87253 -95.1217 -3.26792 -28.4255 -1.20241 -11.1733 -1.12521 -7.28482 -801.762 -101.43 -285.548 -38.4597 -7.21986 -35.2072 -107.598 -503.151 -310.131 -160.056 -100.251 -213.511 -100.662 -47.5275 -240.106 -943.177 0.0597031 0.0532396 0.45977 -1.0037 0.329868 -0.12427 1.05866 0.0734971 0.337552 0.122268 0.107291 2.29963 0.0848922 0.814622 0.166884 0.327298 -17.2576 -1.04375 -5.90242 -0.906952 -2.99487 -38.6707 -1.42984 -11.9562 -0.891014 -6.82242 -23.7815 -4.05619 -8.49604 -2.38482 -5.2478 14.079 0.665097 4.56147 0.207044 1.09986 0.208924 1.43617 74.4978 1.84499 25.8818 0.532714 3.62457 0.575554 9.31803 485.826 21.0861 165.005 7.22652 18.6499 7.10266 56.9348 -1117.43 -30.8158 -355.977 -10.9648 -21.4073 -11.3474 -106.553 166.433 674.554 0.250285 0.251407 1.58621 -1.00606 -0.542972 -0.745062 4.43804 -0.125664 1.38816 -0.194565 0.759885 10.8593 0.0198328 3.16639 -0.476612 1.54076 -59.539 -3.22276 -18.9191 -3.02694 -10.3638 -38.7617 3.50368 -13.6556 0.687597 -7.71603 39.1451 -4.66214 13.293 -4.06588 8.12527 59.0215 -1.05766 18.8838 -0.34506 -1.65867 -0.348942 5.74435 351.791 0.482968 107.524 0.127296 -10.1972 0.105575 29.2558 1676.11 65.6499 542.163 22.7511 62.4269 22.433 169.766 -1120.06 64.2163 -389.01 20.709 8.99319 20.9069 -140.333 697.712 2923.64 -0.261416 -0.261948 -1.66952 1.01836 0.83067 0.655978 -4.63542 -0.00272538 -1.63101 0.0703945 -1.10388 -11.3146 -0.183092 -4.11514 -0.0255607 -2.87559 62.666 1.82304 20.88 2.12871 11.6409 39.2355 0.458862 11.335 0.70971 6.09895 -59.8864 5.27307 -23.1544 4.60674 -15.1743 -61.6464 -0.0831523 -21.3293 -0.0427771 0.554822 -0.0487464 -7.63565 -366.542 -4.01117 -129.655 -1.48241 -0.652251 -1.45933 -48.314 -1764.14 -39.6519 -588.792 -13.1971 -45.8643 -12.4474 -196.849 1133.75 12.1586 345.846 4.57826 17.9766 3.84841 93.4047 -728.742 -3051.5 0.291553 0.284292 1.94713 -0.985983 -1.8913 -0.431428 5.1698 -0.0142752 1.83768 0.0114884 1.1306 12.2797 0.245538 4.52283 0.41472 2.71637 -73.0859 -1.96058 -23.571 -2.65293 -12.9683 -37.9881 2.16959 -12.4754 1.86659 -7.73912 136.352 -3.77741 47.2916 -4.6471 29.218 68.7532 -0.0607742 23.9536 0.00331797 0.179139 -0.0186071 8.69198 397.808 5.36466 141.938 1.97161 9.06548 1.96581 53.6517 2057.47 43.1374 672.039 14.8813 56.686 13.8316 214.309 -1097.71 38.5817 -363.76 11.5393 31.7904 12.9949 -119.512 812.753 3376.61 0.0728875 0.126811 0.123262 -1.23998 0.0986532 1.15469 1.29244 0.123514 0.394509 0.0701114 0.210394 5.47748 0.379335 1.68397 0.166008 0.908422 -4.62669 -1.13254 -1.14176 -0.397722 -0.284768 -47.7744 -0.255667 -16.1868 0.978435 -9.69926 -7.11231 5.41819 -1.34023 2.38424 -0.617453 17.1881 1.11152 5.41288 0.383818 0.640927 0.361405 1.58919 177.446 8.22006 56.1108 2.8139 3.6338 2.75536 16.6345 130.248 21.6565 35.9671 7.22554 7.9009 8.48264 7.0677 -1380.49 -8.96653 -467.056 -3.8604 13.6071 -3.84691 -160.06 203.186 1033.4 0.0181298 0.0318021 0.0405433 -0.312265 -0.0872446 0.308994 0.321478 0.0855245 0.0929365 0.0939544 0.0512834 1.37366 -0.0448203 0.417265 -0.0382172 0.24128 -1.5218 -1.47802 -0.443891 -2.5152 -0.234223 -12.031 -2.92641 -3.98227 -2.02323 -2.26987 6.28981 -2.04304 2.06169 -2.0655 0.925217 4.27533 0.762351 1.30035 0.249643 0.837805 0.259922 0.348809 44.5004 -0.961073 13.9626 -0.362827 -0.81321 -0.384471 4.06429 42.841 27.8709 13.1129 10.1904 47.348 9.25667 3.60628 -347.649 -57.3923 -115.807 -18.8573 -40.2956 -19.7282 -38.7158 50.5401 257.925 0.00695581 0.0173894 -0.0158253 -0.139807 0.615248 -0.271209 0.12334 0.0577225 0.0475372 0.0375956 0.04956 0.751119 0.0752542 0.25704 -0.0783813 0.244587 0.594006 -1.38673 0.195691 -1.21084 0.118061 -5.38651 1.04761 -1.88022 2.05229 -1.08286 -44.3557 -0.184033 -13.1994 -0.128297 -7.37548 1.6403 0.513337 0.604232 0.17109 0.335166 0.171846 0.240837 24.3329 1.62904 8.2585 0.492657 -1.68615 0.488375 2.85505 -16.7221 25.9741 -5.53928 8.42037 22.6685 8.67887 -1.92278 -155.649 19.7256 -53.7229 6.50865 38.9445 7.2639 -19.2366 19.3905 116.572 -0.193582 -0.278439 -1.04852 2.08572 1.94969 -1.08145 -3.43259 0.245008 -1.0454 0.204082 -0.65927 -12.0269 0.334345 -3.45605 0.360007 -1.97795 39.3563 2.75034 12.7729 2.51764 7.20427 80.359 -6.22702 29.0541 -4.89155 18.0289 -140.561 3.25634 -45.6556 2.1024 -25.7874 -45.6499 2.12856 -14.355 0.682207 1.75807 0.680923 -4.18837 -389.617 7.16035 -117.988 2.49435 7.66854 2.42643 -31.2965 -1107.94 -55.0324 -363.391 -20.2498 -50.964 -19.7666 -117.421 2322.07 -113.16 820.81 -36.4382 -85.4147 -37.7331 305.534 -539.642 -2546.45 -0.174849 -0.257693 -0.835472 2.00033 0.426241 -0.509604 -3.10042 0.191895 -1.08935 0.145419 -0.660631 -11.1308 0.234888 -3.79593 0.100656 -2.18912 31.3597 2.39744 11.2984 1.68853 6.20771 77.0691 -2.22407 28.1709 -2.10842 17.473 -30.7294 -0.486986 -6.00564 0.639033 -1.70612 -41.2325 1.66189 -14.2525 0.517508 1.24293 0.535954 -5.09101 -360.587 5.01687 -122.099 1.62037 2.07529 1.64815 -42.0312 -882.82 -47.7155 -310.59 -17.6968 -34.649 -16.7104 -114.663 2227 -36.3252 793.105 -12.4455 -32.1612 -12.7703 298.542 -487.423 -2321.08 0.167898 0.24794 0.78785 -1.94584 -0.121017 0.340489 2.97716 -0.178054 1.02484 -0.121619 0.6746 10.7095 -0.202529 3.69451 0.0803235 2.40028 -29.5722 -2.42099 -10.1652 -1.4626 -5.46318 -74.9698 4.09005 -25.7859 3.692 -15.5613 8.72464 -0.227404 -0.83682 0.186609 -2.18976 39.5932 -1.54074 13.4978 -0.479659 -1.03377 -0.497243 4.70598 346.941 -4.32013 118.39 -1.41579 1.8296 -1.40774 41.3345 832.5 48.0023 283.705 17.9014 30.2401 16.7827 98.2835 -2166.34 72.4492 -740.339 25.0871 62.8978 24.5122 -259.855 468.043 2230.47 -0.0844311 -0.0531042 -0.628908 0.713998 -0.50795 0.473369 -1.49713 -0.204991 -0.412087 -0.0732102 -0.07276 -2.29378 -0.484136 -0.358433 -0.243265 0.321948 23.6062 -0.563947 7.63549 -1.17046 4.54866 27.509 -0.134528 10.8782 -0.0258171 7.37602 36.6202 -3.13215 14.1901 -2.22487 9.18307 -19.9103 -1.8365 -5.87203 -0.641302 -0.671461 -0.602217 -1.42883 -74.3082 -10.4674 -16.0084 -3.56777 -5.27411 -3.41898 0.599925 -664.55 8.53555 -217.481 2.50478 19.7391 2.5472 -69.6666 794.905 -0.264514 298.943 0.311488 2.52081 0.484979 123.315 -235.366 -878.612 0.0454356 0.0257946 0.347564 -0.396471 0.31667 -0.293919 0.805664 -0.0869076 0.241026 -0.298569 0.0807458 1.11417 0.0686766 0.349712 -0.832919 0.0643318 -13.0459 0.671723 -4.42642 1.37582 -2.54487 -15.2753 3.71363 -4.63941 1.61988 -3.15611 -22.83 1.20972 -6.29276 0.000544363 -3.75347 10.7145 -0.760269 3.33078 -0.241269 -2.63506 -0.264159 0.948853 36.0942 1.48882 11.5684 0.537031 -17.9787 0.491668 3.5212 367.261 -11.4746 124.069 -4.65501 -24.5899 -4.32384 42.3861 -441.398 70.2476 -139.008 24.4047 29.5296 24.0074 -41.222 126.66 463.367 -0.326681 -0.1382 -2.6395 -2.4309 2.21936 2.98862 -5.79269 -0.352878 -1.90105 -0.255007 -1.1463 -5.9694 -0.185729 -2.10897 -0.359058 -1.4559 99.0743 -5.61343 32.8897 -3.60082 21.1507 -93.6582 3.01536 -31.5162 -0.726679 -19.572 -160.003 -9.79917 -53.5436 -7.65075 -32.6869 -77.037 -3.20233 -25.4384 -1.00115 -2.34748 -1.04622 -8.30747 -193.382 -4.04122 -67.0624 -1.09916 -7.80745 -1.22529 -24.1299 -2789.09 96.7538 -928.596 32.8198 58.2298 32.3767 -307.352 -2706.36 50.1654 -911.452 18.862 -24.2745 20.3395 -311.65 -910.679 -3171.12 0.787774 -0.832453 2.3433 3.38866 2.47718 -2.12554 13.9688 0.721125 4.40746 0.635216 2.77124 -35.957 -0.553473 -12.3326 0.0219744 -7.81362 -87.9566 7.54493 -30.1968 4.69221 -16.7468 130.559 8.94966 47.8274 8.72844 30.3796 -178.59 0.150961 -55.56 -0.227063 -32.1291 185.771 6.57125 59.7757 2.23118 5.84064 2.21474 18.4299 -1164.84 -12.1343 -395.943 -4.27654 0.156099 -4.09242 -137.208 2476.11 -133.968 843.12 -42.9097 -79.7617 -43.456 292.926 3772.65 183.451 1345.57 66.0796 182.47 70.7551 508.138 2196.06 3689.05 0.756432 -0.794873 2.23648 3.21881 2.56026 -2.10274 13.413 0.790035 4.5683 0.600913 2.86693 -34.3337 -0.213536 -11.0073 -0.203257 -6.88499 -83.947 6.73194 -28.4611 5.60867 -16.3038 124.015 10.6856 45.6073 10.3349 28.9865 -184.579 -1.8464 -57.8644 -1.09351 -33.4472 178.38 7.17514 60.3782 2.5635 5.5282 2.50512 20.7294 -1112.26 -4.7845 -361.471 -1.48807 -4.69385 -1.55081 -114.207 2363.23 -119.058 797.945 -36.9438 -97.3398 -38.368 272.858 3583.55 216.339 1281.54 74.6211 212.698 80.5899 487.318 2108.68 3557.42 -0.703038 0.734878 -2.06228 -2.94757 -2.66241 2.06833 -12.4663 -0.706564 -4.16342 -0.47185 -2.76482 31.7423 0.312399 10.1045 0.522272 5.90679 77.4084 -6.51946 27.2221 -5.22937 15.5279 -113.565 -8.70599 -42.8368 -8.32362 -27.4873 191.944 2.26383 60.5709 1.54971 34.9115 -165.789 -6.42304 -55.3856 -2.27141 -4.36977 -2.22455 -18.547 1028.31 6.9066 332.633 2.21938 11.5607 2.17015 104.059 -2179.16 115.638 -754.146 37.6815 90.8382 37.6583 -270.094 -3281.58 -177.32 -1194.21 -63.3176 -172.807 -68.6262 -465.76 -1959.84 -3319.51 0.0921567 0.16063 0.162342 -1.57119 0.0864317 1.44229 1.63412 0.121243 0.504194 0.0372485 0.273726 6.93823 0.370707 2.09393 0.140576 1.13518 -6.09354 -0.886584 -1.67837 0.633691 -0.5079 -60.5352 -0.636649 -20.9893 0.527202 -12.2761 -6.23121 4.93565 -0.503292 4.69244 0.104213 21.7322 1.09574 6.89165 0.380669 0.354673 0.36399 2.05371 224.768 8.04107 70.2296 2.74718 3.09747 2.65474 20.2282 171.542 17.1678 50.6476 5.64171 -11.3179 6.14621 12.7599 -1749.23 -17.3853 -601.035 -5.0217 3.51445 -5.38849 -213.605 256.903 1307.59 0.00520235 0.0102968 0.00427467 -0.19326 0.705057 -0.312824 0.0922479 -0.0532611 0.0458047 -0.123126 0.0321867 0.44476 0.0466381 0.211496 -0.271667 0.182204 -0.160451 1.66273 -0.34493 2.51951 -0.181996 -7.44594 -2.4597 -2.4469 -1.20106 -1.55938 -50.8304 0.337533 -17.8886 0.211444 -11.4412 1.2268 -0.471039 0.542799 -0.148085 -1.09026 -0.157281 0.272023 14.4082 1.00948 6.17069 0.385041 -5.86325 0.371953 2.98512 4.51692 -31.1916 6.97773 -11.1679 -47.2701 -10.4184 6.03539 -215.159 -48.0137 -71.3311 -16.0267 -23.9542 -16.3232 -23.2833 14.5024 77.988 -0.0213068 -0.0373369 -0.0564192 0.367193 0.182459 -0.369069 -0.377812 -0.100716 -0.134702 -0.0180462 -0.0675485 -1.61273 -0.124587 -0.467275 0.262319 -0.201217 2.11771 1.17603 0.735183 0.802206 0.403195 14.1473 1.60309 7.12803 -0.22681 4.7034 -13.1542 8.13178 -5.90378 4.73467 -3.90013 -5.02452 -0.897757 -1.75412 -0.311383 -0.165645 -0.306413 -0.63713 -52.2452 -2.69881 -15.9044 -0.856662 5.65102 -0.804083 -4.28813 -59.6166 -22.2551 -20.4524 -7.08342 -15.2553 -7.12125 -7.13278 408.802 32.0788 183.284 10.6321 -2.81711 11.6493 93.3123 -59.3965 -302.993 -0.622134 0.295606 -2.91901 -2.82962 -1.0927 3.03971 -11.0317 -0.176626 -3.62951 -0.290432 -2.21648 12.7684 -0.195567 4.89611 -0.59652 3.24282 109.566 -5.63442 35.1589 -5.62577 19.6142 -109.02 -6.64628 -32.6212 -4.50188 -18.9366 78.7773 2.48978 29.2034 1.23854 18.4928 -146.71 -1.70635 -48.5261 -0.417378 -2.73988 -0.564256 -15.9002 413.638 -4.15942 151.761 -1.3023 -12.77 -1.43609 59.9943 -3084.44 96.2374 -1004.15 35.129 95.2432 30.5577 -318.681 -3150.26 -137.257 -982.654 -44.1329 -98.6857 -42.9866 -280.803 -1734.31 -4141.84 0.50972 -0.22857 2.33088 2.15759 1.76005 -2.79599 9.03834 -0.120004 3.20318 -0.0210048 2.15778 -9.87285 0.00858537 -2.98305 -0.148534 -1.48033 -87.4904 1.10491 -28.3383 2.64466 -15.6212 83.1279 8.11533 26.3205 4.39275 15.4171 -126.889 -1.65979 -42.1383 -1.69474 -25.3417 120.201 -0.948932 41.7925 -0.422149 -0.0511146 -0.322513 15.1029 -319.836 0.135742 -100.009 0.108376 -3.29534 0.0447031 -28.8508 2462.98 -13.1448 806.776 -6.69988 -41.3779 -3.78629 259.426 2402.08 163.366 777.147 53.6227 93.7428 52.2043 242.743 1420.93 3439.7 -0.555825 0.251463 -2.55869 -2.4058 -1.5437 2.88377 -9.85589 0.123611 -3.54219 0.141105 -2.17988 10.8617 0.109681 3.24616 0.504138 2.16975 96.0413 -1.41704 30.2744 -2.35326 16.9211 -92.6913 -6.95618 -27.81 -2.79157 -15.5458 111.292 2.70639 38.2919 2.17187 23.5769 -131.073 0.97051 -46.0096 0.458596 1.1037 0.360892 -16.9237 351.87 2.42343 109.255 0.693284 10.9841 0.810722 30.9879 -2703.7 18.2607 -869.982 10.1063 35.1023 5.90559 -269.066 -2678.42 -141.845 -836.914 -47.6376 -63.9467 -46.6272 -240.054 -1549.46 -3743.3 -0.0137433 -0.0360737 0.0533561 0.259142 -1.50432 0.706356 -0.243696 -0.0769789 -0.0521615 -0.0267197 0.000795549 -1.55817 -0.29912 -0.388316 -0.0938286 -0.0667712 -2.00274 1.16724 -0.904347 -0.0170401 -0.659057 9.98425 -0.19733 3.63159 -2.02374 2.05662 108.452 -0.503233 36.3849 -0.172566 21.987 -3.24091 -0.685595 -0.823576 -0.234933 -0.24054 -0.220727 -0.0987197 -50.4777 -6.46794 -14.0024 -2.21419 -2.04022 -2.14661 -2.74822 56.3799 -21.7325 23.2659 -7.37305 0.508792 -8.08273 10.6359 288.506 -2.9568 102.401 -2.11239 -37.89 -1.66329 38.5864 -38.3118 -236.148 -0.0262864 -0.0490946 -0.0232717 0.387102 -0.0307998 -0.409951 -0.46611 0.0699271 -0.147738 0.160955 -0.0783658 -2.12059 -0.059342 -0.676212 0.488913 -0.355764 0.87351 -1.62527 0.266294 -2.25748 -0.000292092 14.9143 -1.7242 4.78924 -1.55396 2.85756 2.22048 -1.76109 -0.0192736 -1.78411 -0.391727 -6.19879 0.614041 -2.00054 0.187397 1.42006 0.201358 -0.621193 -68.6977 -1.29228 -22.2472 -0.470661 10.5403 -0.439783 -6.97668 -24.5906 30.4267 -7.74265 11.3884 42.2852 10.2521 -2.34412 430.967 -31.9535 140.721 -10.1685 -28.2993 -10.3717 44.7351 -73.2779 -384.099 0.0015191 0.00282931 0.00149411 -0.0226176 0.000809104 0.0239474 0.0269367 -0.076609 0.0111975 -0.0868691 0.0253685 0.122209 -0.0891589 0.0117122 -0.124375 0.0727629 -0.056082 1.46968 -0.0196708 1.48217 -0.15853 -0.871415 0.773525 -0.523245 -0.743785 -0.325311 -0.0583316 9.15641 1.77745 5.65395 1.71649 0.35823 -0.678872 0.139192 -0.215699 -0.769778 -0.218421 0.0584511 3.95903 -1.92495 0.693417 -0.570181 -2.68504 -0.59654 -0.184393 1.57879 -27.5776 0.545408 -9.40005 -27.8116 -9.60919 0.187192 -25.1805 14.8275 -12.9113 4.51811 -14.4239 4.86093 -7.29124 4.23476 22.1704 0.426067 -0.0236366 2.25367 1.4323 1.1745 -2.57254 7.55502 -0.019437 2.31372 0.0518315 1.38661 -1.02096 -0.181125 -0.909871 0.000656944 -0.963363 -84.5921 -0.689424 -27.5988 -0.620697 -15.1308 55.1839 -2.88191 20.0962 -0.341329 12.0105 -84.6747 -0.649519 -28.9806 0.290943 -18.0191 100.474 -0.0761849 31.7086 -0.0486369 0.572477 -0.10936 9.36468 -33.0745 -3.91689 -23.3302 -1.50186 0.00514504 -1.45148 -16.1717 2381.39 20.2792 783.789 7.043 19.6316 3.87383 254.885 1594.6 -50.8493 566.443 -14.7867 -0.520905 -18.7029 211.56 1187.74 3443.64 -0.584351 0.0917817 -3.34353 -2.54312 0.545287 3.08703 -10.3617 -0.296489 -3.56185 0.0742643 -2.36466 3.96442 -0.202322 1.09271 0.289726 0.459115 125.5 -3.2389 41.0297 -0.624016 22.473 -97.9818 7.21336 -33.3445 0.806243 -19.7599 -39.312 -0.883031 -10.7098 1.56655 -5.82145 -137.8 -2.76053 -46.9335 -0.976031 0.503531 -0.883447 -16.3337 128.429 -4.34961 37.888 -1.56927 6.29232 -1.47353 9.28058 -3533.02 49.8965 -1164.41 16.9073 -0.131589 20.99 -379.689 -2831.3 130.67 -960.721 42.3173 4.78149 45.3084 -330.686 -1628.98 -4521.39 -0.389637 0.0226811 -2.05654 -1.28132 -1.35737 2.50842 -6.90904 -0.0330835 -2.4064 -0.164951 -1.52494 0.97969 -0.0545618 -0.0224435 -0.48368 -0.098707 77.1929 0.67742 24.7541 0.297745 13.4912 -49.3671 1.12725 -18.3357 -1.10212 -11.2982 97.8585 0.101612 31.929 -0.86012 19.0092 -91.8832 -0.38124 -31.5731 -0.157441 -1.56573 -0.096475 -11.181 31.7375 -1.17344 3.0463 -0.519458 -10.4374 -0.533703 -4.09335 -2173.09 -19.4119 -707.149 -6.64053 -12.8723 -3.79794 -224.302 -1426.52 17.5394 -513.628 6.52464 -26.6477 6.69687 -196.757 -1086.18 -3145.58 0.0174024 0.0412 -0.144942 -0.419319 2.84762 -1.24522 0.30858 0.0644779 0.0748974 0.0236818 0.035801 1.7796 0.24561 0.440577 0.0838625 0.185732 5.44044 -1.0097 2.05014 -0.0175817 1.11759 -16.1556 0.00380482 -5.97516 1.80949 -3.43458 -205.297 0.537634 -66.9304 -0.202837 -39.9499 4.1038 0.575588 1.1213 0.197693 0.214576 0.183426 0.204892 57.6509 5.31339 15.9292 1.81196 1.82694 1.75262 3.0754 -153.156 18.4776 -55.5725 6.0888 -0.183422 7.01239 -21.4366 -466.834 -1.29334 -167.6 0.830434 33.0856 0.105878 -64.3833 48.5123 283.817 -0.0088186 -0.0188222 0.0463486 0.189082 -1.01122 0.390591 -0.156371 0.0337787 -0.0616485 0.0963643 -0.0390563 -0.813007 -0.0530021 -0.322192 0.222387 -0.232957 -1.73971 -1.38037 -0.271394 -2.24163 -0.108955 7.285 2.05685 2.40169 0.879853 1.66836 72.9027 -0.662146 26.671 0.491983 17.2546 -2.07958 0.297491 -0.778289 0.093019 0.852027 0.101583 -0.318024 -26.3378 -1.14878 -9.88864 -0.424345 4.79569 -0.41134 -4.04318 48.9753 26.0572 10.5603 9.07981 42.2342 8.4777 -0.373987 210.508 40.2396 69.9373 13.5173 17.7488 13.8682 22.8504 -24.5834 -136.843 -0.0168656 -0.0387225 0.12662 0.392164 -2.5386 1.08119 -0.299061 -0.0451691 -0.110142 -0.0283478 -0.0809063 -1.67258 -0.0792865 -0.602175 0.0413216 -0.450682 -4.75272 1.14052 -1.60307 0.97412 -1.01129 15.1094 -1.04321 4.84177 -2.05204 2.78678 183.018 1.86853 58.9729 1.30925 34.9221 -3.97721 -0.404275 -1.41967 -0.136627 -0.255802 -0.1337 -0.53878 -54.184 -1.72077 -19.0335 -0.557297 0.877608 -0.544994 -6.99975 133.796 -20.9924 45.0209 -6.84725 -17.8334 -7.13543 15.5075 436.602 -18.8183 142.367 -6.44841 -37.873 -7.37697 45.6325 -47.0159 -270.966 -0.28239 -0.293442 -1.86593 1.17747 2.03719 0.165541 -5.00733 0.153455 -1.50703 0.0441123 -0.822757 -12.6749 0.167676 -3.8014 0.0423087 -1.94461 70.0382 2.13571 23.5894 1.81847 13.6508 45.3656 -1.9766 14.627 -1.4298 8.33438 -146.869 -2.00689 -51.0556 -0.42205 -32.0472 -66.5925 1.29681 -20.7813 0.463549 0.316245 0.449469 -5.96908 -410.611 3.55753 -127.782 1.38396 0.801474 1.25696 -36.3761 -1971.68 -46.1597 -662.807 -16.4681 -40.7376 -16.1225 -224.975 1310.89 -34.2399 429.181 -11.838 -22.5666 -10.6853 137.86 -787.211 -3331.9 -0.271861 -0.287175 -1.74942 1.20426 1.54774 0.249226 -4.82064 0.15757 -1.65809 0.191668 -0.995584 -12.4043 0.218106 -4.49843 0.473773 -2.7215 65.6651 1.88517 23.1324 1.11727 13.7273 46.398 2.0962 14.0142 2.22993 7.97053 -111.583 -4.68797 -39.4605 -1.15871 -24.4205 -64.1096 1.33567 -21.844 0.464453 1.62726 0.445071 -7.60929 -401.842 4.64803 -141.86 1.60834 10.1222 1.5799 -52.6518 -1848.57 -41.0781 -640.488 -14.4238 -27.165 -13.7987 -230.016 1340.72 44.3063 420.73 13.679 48.0481 15.0349 122.327 -757.86 -3223.54 -0.209442 -0.223839 -1.28873 1.08577 -0.0984762 0.804266 -3.71382 0.20389 -1.25639 0.10757 -0.739954 -9.66849 0.208424 -3.38734 -0.0621175 -2.11556 48.3729 2.57784 16.8367 1.48828 9.60068 41.8328 -3.20665 14.6307 -1.64613 8.53417 7.09955 -2.96092 1.19409 -1.51546 0.0854126 -49.3901 1.76042 -16.6424 0.56512 0.898194 0.574963 -5.67747 -313.216 4.45268 -108.004 1.47709 -1.42719 1.46356 -38.4372 -1361.77 -52.5775 -467.994 -18.8165 -32.4963 -17.9058 -165.119 1208.81 -58.2345 417.773 -19.6018 -27.1215 -18.9928 149.628 -583.856 -2492.24 +2 -0.415392 -0.0863898 -2.48114 -1.05812 -0.193004 2.3989 -7.40521 -0.226942 -2.6064 -0.292859 -1.63393 -3.63047 -0.294446 -2.06445 -0.225302 -1.81027 99.4404 -4.60228 33.6304 -3.23186 19.6776 -40.2384 7.69593 -13.8542 3.4016 -8.1649 12.978 -1.25502 3.60182 -0.632706 1.53621 -99.0097 -2.19854 -34.3276 -0.661159 -2.86202 -0.723256 -12.2477 -114.426 -6.22308 -56.1204 -2.30945 -4.77729 -2.30853 -30.6041 -2989.06 82.2452 -1006.66 30.6947 56.0654 28.2291 -342.557 -1147.65 136.59 -392.517 49.9429 57.4611 46.9742 -137.383 -1176.7 -3557.93 -0.351263 -0.0745546 -2.07348 -0.805986 -0.839254 2.34878 -6.26197 0.155292 -2.13822 0.032101 -1.22362 -3.13311 -0.319506 -0.556424 -0.331389 -0.321989 83.102 -1.09084 27.9017 -1.2405 16.1852 -30.6502 -2.15215 -7.91042 -2.35656 -3.74499 56.4333 -1.6619 19.0254 -0.800764 11.7937 -83.7243 1.23563 -28.4416 0.579554 0.0733661 0.451166 -9.88571 -98.7501 -6.7447 -22.6879 -2.37239 -7.00049 -2.14651 -0.885081 -2497.95 13.5186 -837.193 7.0317 17.5893 5.09161 -282.353 -874.179 -48.3414 -248.741 -10.7692 -50.3053 -13.5134 -52.4729 -995.037 -3013.66 -0.467764 -0.08042 -2.8843 -1.38669 0.626664 2.50578 -8.33884 -0.123552 -2.46458 -0.234495 -1.35015 -3.37959 -0.281312 -0.767258 -0.124537 -0.0538591 115.598 -3.29714 38.9299 -2.76291 22.7173 -52.7334 4.47454 -17.3441 1.89738 -8.36356 -42.1383 -2.48331 -14.9371 -1.45917 -8.79885 -111.493 -1.29913 -34.4624 -0.370234 -2.37351 -0.293708 -9.71403 -106.519 -5.94462 -27.983 -1.84233 -2.65701 -1.93406 -4.40385 -3474.75 54.4696 -1166.92 23.4288 45.2546 19.3068 -395.072 -1504.02 72.313 -498.962 31.8987 26.6185 27.7048 -163.957 -1325.06 -3950.2 -0.999017 3.30827 3.13007 -5.29415 -13.8574 -0.312415 -17.8095 -1.59894 -6.96739 -1.71242 -4.87674 139.028 -1.40325 45.5415 -0.134471 26.4365 -125.448 -3.2634 -40.9609 -1.39706 -23.5199 -201.327 -5.40314 -72.123 -10.3198 -51.0262 931.802 1.24732 304.503 2.04279 181.049 -238.118 -14.6747 -88.7885 -5.24755 -15.8689 -5.52153 -35.8287 4381.91 -28.1013 1444.87 -9.03749 -1.1711 -9.15257 471.187 3770.83 77.9872 1240.58 21.9976 38.9695 25.1725 402.517 -5742.09 -151.476 -2017.25 -52.0058 -232.332 -60.8843 -744.538 -2829.96 3182.76 1.5206 -3.56556 0.254394 10.6201 12.2616 -4.54113 27.1078 2.73818 9.68982 2.51495 6.14261 -149.84 2.21637 -49.8536 1.10466 -29.923 -10.1957 17.2541 -4.04662 8.87946 -3.75184 403.864 11.2621 131.925 15.106 86.0553 -824.497 0.796757 -270.56 -2.49672 -162.047 362.439 25.05 126.987 8.73214 23.3381 9.09186 46.4065 -4722.71 45.0791 -1573.42 14.6193 21.4281 14.684 -523.886 306.472 -344.735 115.207 -119.357 -177.046 -115.819 46.8067 11518.7 311.912 3804.11 116.974 359.665 110.454 1240.31 4307.48 63.459 -0.265778 2.03424 5.79863 5.93992 2.19596 -12.4581 -4.73803 -0.762232 -2.40906 -0.855923 -2.11894 85.4874 -1.56581 26.5372 -0.55314 14.6677 -232.4 12.4853 -76.1222 11.4064 -42.6738 225.884 -7.98834 64.5278 -1.28283 35.8596 -147.661 -6.53154 -61.2736 -5.07951 -42.0492 -63.3488 -6.90658 -28.5723 -2.9602 -7.79027 -3.20642 -14.6653 2694.41 -32.05 857.636 -9.82462 -10.6054 -10.1306 258.744 6985.68 -226.869 2303.06 -79.2637 -208.246 -75.7133 751.136 6442.48 -97.206 1951.62 -89.614 16.1233 -70.6596 510.355 -752.881 4700.15 0.559422 -0.539294 1.72826 2.32266 2.62432 -2.06794 9.97284 0.512374 3.52647 0.619394 2.40077 -22.6634 0.0655749 -7.04573 -0.00807513 -3.68555 -69.266 5.76735 -23.4427 4.74036 -12.6805 88.3266 9.80791 27.6282 6.7382 18.3481 -176.465 -1.0108 -59.069 -1.40448 -35.7036 133.34 4.80366 46.3759 1.63331 5.85983 1.67636 16.5605 -714.312 1.15226 -227.587 0.25242 -0.439371 0.428504 -69.001 2082.05 -108.621 701.541 -35.1702 -88.9342 -35.5191 238.675 2519.18 207.872 808.695 64.5422 143.963 64.3789 246.934 1584.7 2602.49 -0.801945 0.791589 -2.56361 -3.56217 -2.21971 2.31718 -14.2963 -0.710713 -4.73651 -0.606665 -2.88688 33.266 0.272275 11.5981 0.778895 7.46121 102.746 -6.01935 34.3761 -4.72506 18.4063 -135.463 -13.1867 -41.5166 -9.53754 -27.5075 149.258 1.60238 50.8845 1.52027 31.7613 -191.146 -6.67413 -63.6396 -2.16749 -5.89328 -2.27055 -21.0329 1048.49 6.05224 360.455 2.13159 16.7621 2.14477 127.448 -3088.41 110.31 -1032.66 33.8803 85.6988 35.4773 -345.877 -3863.56 -283.527 -1223.99 -91.3135 -205.645 -89.3436 -362.127 -2271.71 -3668.97 -0.786368 0.772068 -2.50328 -3.46663 -2.27909 2.29712 -14.0186 -1.06106 -4.62079 -0.646897 -2.89122 32.4456 0.583898 11.4625 0.248367 6.81606 100.327 -9.1856 33.1846 -5.46339 17.6582 -131.83 -9.53879 -39.271 -7.46164 -26.0072 153.251 2.22057 52.9697 1.62541 33.3844 -187.433 -9.7904 -62.192 -3.57646 -6.24245 -3.43222 -20.3566 1022.63 12.5919 354.726 4.59838 5.60483 4.43447 127.468 -3015.73 174.002 -1000.7 53.6179 100.706 55.9199 -330.089 -3759.94 -213.287 -1169.64 -61.4941 -165.522 -61.4615 -330.033 -2227.58 -3611.54 0.0228807 0.0159219 0.204602 0.160924 -0.213043 -0.221417 0.407895 0.534847 0.110775 -0.0470239 0.075244 0.669107 -0.799908 0.29315 -0.893128 0.227712 -8.20013 3.96896 -2.77296 0.157545 -1.8654 6.11964 -23.7212 2.58558 -10.8155 1.96133 14.3254 -20.6238 5.01193 -13.5635 3.11541 5.45367 4.77705 1.59856 1.64178 -0.405289 1.64059 0.377884 21.0891 -16.8011 8.50807 -5.08847 -18.7586 -5.23161 3.80352 246.486 -78.7119 83.0062 -24.625 -2.43977 -25.8233 28.1573 174.539 -449.557 68.7954 -149.041 -204.549 -146.652 30.2931 64.8151 233.251 -0.0149926 -0.0139839 -0.107963 0.223573 -0.0608831 0.03349 -0.267274 0.250365 -0.0695169 0.221374 -0.0524884 -0.587664 0.0715222 -0.0968002 0.150786 -0.118959 4.327 -0.880707 1.49895 -0.834067 0.868566 8.50209 -4.06405 2.82818 -2.38457 1.55386 4.09391 -2.51324 1.10842 -1.51355 0.541919 -3.57352 2.22529 -1.0201 0.786944 1.96414 0.763398 -0.237973 -18.5221 1.49699 -4.09649 0.619205 3.16135 0.529971 0.0149236 -130.065 17.2144 -44.5162 5.76196 16.3356 5.52159 -15.6139 242.489 -75.216 81.0516 -27.9927 -43.8155 -26.5006 27.2728 -42.4702 -164.695 -0.0417042 -0.0389656 -0.304498 0.629787 -0.165775 0.0848332 -0.743462 -0.0049356 -0.175919 -0.0260461 -0.0574204 -1.63751 0.601233 -0.313082 0.46824 -0.220349 12.2038 -0.269576 3.99122 0.156969 2.13812 23.9497 2.06291 7.78974 1.37748 4.14738 11.1471 -3.5596 4.12815 -2.12833 2.47889 -9.94029 -0.0616323 -2.68201 -0.0644168 -0.257423 -0.0568683 -0.487721 -51.6113 12.6169 -12.3256 4.34076 9.81924 4.00869 -0.902888 -366.832 4.1772 -120.816 1.82604 -4.21306 1.61529 -39.2941 683.072 45.0225 224.95 22.0255 30.4871 19.0451 73.2229 -118.137 -458.348 -0.222086 -0.2947 -1.29881 1.92434 1.95394 -0.781285 -3.95914 0.316683 -1.58468 0.387975 -1.06443 -12.3846 -0.372378 -4.36578 -0.0671991 -2.53756 52.0542 3.10479 17.0304 2.22287 9.48878 73.1793 -7.86995 26.7414 -5.30964 18.0827 -131.387 -0.098483 -41.2493 -0.0444166 -23.7202 -52.9348 2.72883 -20.0572 0.905483 3.3237 0.972505 -8.28116 -390.34 -7.94777 -135.2 -2.53711 -1.55937 -2.57183 -48.3236 -1564.69 -67.4424 -515.454 -22.2478 -49.0979 -21.6732 -167.725 2087.16 -131.924 743.236 -44.123 -87.8324 -46.7133 281.382 -629.114 -2731.97 0.220976 0.293988 1.28228 -1.92573 -1.8543 0.757284 3.93935 -0.297002 1.40789 -0.343269 0.939229 12.3547 0.358543 3.50929 0.225029 1.92057 -51.3918 -2.10759 -17.0011 -1.49851 -9.70166 -73.2323 9.28538 -26.5712 6.43133 -17.9895 124.687 7.9375 38.908 5.46412 21.3397 52.6702 -2.55387 18.4517 -0.907132 -2.92588 -0.890144 6.78594 389.397 7.65676 117.099 2.51621 4.87536 2.39763 30.7017 1544.78 47.3926 512.649 17.2788 34.5246 15.5004 169.438 -2088.67 158.824 -740.17 50.2098 109.151 54.6834 -277.526 625.97 2720.86 -0.159811 -0.215991 -0.838157 1.58098 -0.435785 0.31079 -2.84896 0.236469 -0.917389 0.120859 -0.440118 -9.07686 -0.0233137 -2.69334 0.150476 -1.56216 33.592 2.55386 10.4444 2.35892 4.92524 60.1217 -8.33554 20.8119 -4.40826 12.2957 29.3031 -3.5454 13.4676 -2.24231 9.88018 -38.0914 2.04018 -12.4459 0.625908 0.980474 0.706996 -3.97186 -286.087 -0.58023 -88.4497 0.103717 3.05381 -0.162141 -24.9626 -1009.74 -54.549 -321.699 -17.6062 -50.2094 -18.1412 -97.3308 1714.74 -143.938 588.602 -45.4206 -73.0355 -47.2532 208.077 -452.705 -1979.01 0.00419946 0.00315011 0.0309044 -0.0452059 0.0219264 -0.0196781 0.074864 -0.146551 -0.0357175 -0.358772 -0.0382154 0.132381 0.281911 0.0951097 -0.718027 0.0286397 -1.2386 0.289796 -0.589478 0.642051 -0.348775 -1.7191 5.82692 0.0695024 3.38555 -0.289335 -1.47438 -5.29747 -0.0747906 -3.93735 -0.104307 1.00095 -1.3045 -0.206198 -0.473264 -3.19538 -0.563802 -0.416053 4.17243 5.92488 2.46308 1.77849 -15.0857 1.93995 1.49965 37.2309 -5.68296 15.9571 -2.34108 -12.7579 -1.83033 7.73416 -49.0308 110.378 -4.19368 40.5109 64.0648 39.8149 7.14886 11.896 43.5711 -0.233153 -0.114753 -1.98174 -1.87371 1.60887 2.367 -4.15643 -1.03276 -1.42484 -0.299571 -0.807722 -4.8224 -0.189768 -1.58771 0.109976 -0.942129 79.4252 -10.2185 27.1301 -4.1256 17.8577 -71.2539 11.5642 -23.5037 3.19756 -12.9479 -108.184 -7.55576 -35.5509 -3.45214 -20.7621 -55.5727 -9.30416 -18.9281 -3.29667 -2.81146 -3.23596 -6.56741 -151.994 -4.03544 -50.2864 -1.67969 2.25345 -1.45281 -16.4808 -2387.43 196.798 -809.428 62.8904 75.7261 65.6468 -278.993 -2032.24 202.632 -675.498 78.0443 48.0185 71.6285 -223.124 -660.464 -2218.26 0.0208956 0.0156893 0.154068 -0.22534 0.108595 -0.0970994 0.372506 0.0150498 0.0840888 0.118801 0.0378864 0.659331 0.630766 0.319974 0.982955 0.210546 -6.1748 0.147526 -2.14844 -0.16467 -1.20515 -8.56927 2.18736 -1.89549 0.794116 -0.706117 -7.30217 -3.34484 -2.25569 -1.70752 -1.54697 4.98051 0.142985 1.30766 0.0204603 1.07159 -0.0147162 0.17506 20.7809 13.2603 9.03738 4.50334 20.6619 4.52731 4.4649 185.607 -2.33654 63.7144 -0.389412 3.84001 -0.309658 22.4397 -244.406 39.5161 -63.5328 20.2619 13.5624 17.9893 -8.24632 59.1919 216.85 0.339881 0.0428196 1.94933 0.884298 1.13273 -2.38493 6.05907 -0.369487 2.31788 -0.121929 1.42285 1.79947 0.304961 1.08291 0.269725 0.877332 -78.1262 -3.27264 -26.0984 -0.827099 -14.9033 33.6283 3.78845 9.8037 2.89969 5.1 -76.1672 -0.440122 -25.137 -0.415532 -14.7588 81.0115 -3.14968 29.739 -1.12782 -0.880939 -1.1302 11.7471 56.716 6.4258 29.0698 2.08798 5.68893 2.09962 16.2509 2348.38 73.4228 784.407 23.0496 23.4085 23.0109 262.707 959.118 80.1753 294.295 13.6604 61.1666 22.1049 80.3553 962.796 2818.12 0.494377 0.0413029 2.97289 1.65861 -0.502837 -2.65176 8.81328 -0.13904 2.82885 -0.0105051 1.74255 1.73573 0.177215 0.392953 -0.334369 0.415715 -119.149 -0.469097 -40.3266 1.07447 -23.0153 63.074 -5.46119 21.9035 -1.68749 12.6956 33.8118 2.28301 11.7282 1.0316 6.89968 117.836 -1.03024 38.4202 -0.574576 0.205816 -0.465394 12.3271 54.7071 3.74096 14.3486 1.39926 -7.00516 1.22678 2.17759 3581.47 21.3593 1206.79 6.32206 -11.109 5.4046 411.065 1798.94 -88.5698 618.829 -42.9934 -20.7731 -33.8741 220.153 1400.44 4029.06 -0.446698 -0.0541518 -2.6047 -1.32608 -0.213905 2.5189 -7.9633 0.291229 -2.37513 -0.218432 -1.38496 -2.27569 0.179807 -0.548498 -0.470233 -0.0878255 104.392 3.94182 35.2212 0.973576 19.9672 -50.4286 3.6757 -17.5191 1.86799 -9.3056 14.3834 2.68984 4.26991 1.25255 2.73772 -106.472 2.40694 -33.1024 0.890679 -2.21757 0.910246 -9.50725 -71.7259 3.75549 -19.5121 1.46031 -9.90769 1.27249 -3.53803 -3137.91 -89.469 -1055.11 -27.9893 -28.6414 -28.4077 -358.047 -1438.28 57.6817 -494.895 31.5531 26.4731 23.831 -176.441 -1265.38 -3696.69 0.0768747 0.130603 0.151061 -1.37299 0.130838 1.22736 1.37045 0.114484 0.493624 0.186376 0.290267 5.48852 -0.21819 2.02129 0.374455 1.28029 -6.05431 -0.846525 -2.01632 -0.934878 -0.96355 -52.2122 -3.7157 -17.0662 -1.7168 -10.3306 -8.79785 10.7881 -2.91866 8.17014 -1.51914 18.3233 1.05297 6.45331 0.386437 1.70783 0.415761 2.36517 172.989 -4.53 61.7345 -1.37921 7.93342 -1.47602 23.2422 181.985 17.5714 60.6636 4.80047 19.2638 4.95628 20.1989 -1489.15 -83.2909 -492.006 -30.8759 -42.0083 -27.7038 -160.917 217.766 1041.14 -0.0206245 -0.0362663 -0.04619 0.345293 0.129413 -0.349102 -0.367674 -0.229491 -0.166493 -0.149715 -0.100498 -1.52407 -0.0575384 -0.437256 -0.074301 -0.307585 1.85122 2.22695 0.733113 1.5091 0.376879 13.1309 3.89669 5.03653 1.30902 2.48094 -8.70198 6.04123 -3.54251 4.30789 -2.03468 -4.9159 -2.0543 -2.03494 -0.743304 -1.34698 -0.727066 -0.930805 -48.0359 -1.22418 -14.5367 -0.527752 -1.57936 -0.442666 -3.91123 -55.6456 -44.8122 -20.8853 -15.0941 -30.4031 -14.6107 -8.55425 374.507 77.271 137.891 33.6817 27.245 28.7966 55.1256 -58.424 -283.42 -0.00197506 -0.00487042 0.00176911 0.0642937 -0.260956 0.115452 -0.0352096 -0.000458491 -0.0166559 0.0215574 -0.00213316 -0.204676 0.490459 -0.00876244 0.493587 0.060625 -0.0709033 -0.616154 -0.0179587 -0.360173 -0.212938 2.44497 -1.15601 1.00418 -0.152971 0.731961 17.5473 -0.423984 4.98157 -0.213603 2.42245 -0.470761 -0.00492212 -0.201219 -0.0282824 0.190956 -0.0348417 -0.0998884 -6.45103 10.3036 -0.902464 3.50234 10.3689 3.41008 0.521113 2.13127 12.3544 0.597125 4.41517 7.22379 4.61367 0.151709 69.7335 -21.3886 26.9375 -10.6752 -2.47006 -9.77463 11.5666 -5.59485 -31.8071 -0.365291 -0.257586 -2.50672 0.138882 2.17326 1.10133 -6.51205 -0.0539188 -2.20185 0.140249 -1.34021 -10.8249 0.210932 -4.1825 0.182247 -2.92717 100.466 -0.480073 33.8483 0.112109 19.3591 5.28142 5.20741 2.87934 3.12218 2.52347 -146.135 3.74388 -48.0737 2.8614 -29.0306 -87.0679 -0.635105 -29.3834 -0.223661 1.02885 -0.178403 -10.0638 -341.181 4.32438 -125.875 1.56626 3.70059 1.62348 -49.7712 -3019.88 -0.463454 -1014.46 3.22904 -11.0348 1.41808 -343.321 150.632 100.293 71.692 37.3561 60.3127 35.7559 39.0551 -1034.78 -3735.19 -0.207412 -0.156166 -1.31402 0.383141 -0.73264 1.45042 -3.69753 0.21148 -1.1212 0.0310165 -0.627761 -6.56279 0.149147 -2.01343 -0.379904 -1.01734 52.6639 0.840739 17.9554 0.512878 10.2345 14.5702 -3.21354 4.01403 -0.852534 2.33153 49.2643 -2.39732 14.9406 -1.28669 9.00724 -49.4371 1.79731 -15.534 0.646857 0.150833 0.611378 -4.56188 -206.848 3.06858 -65.3398 1.16194 -8.06069 1.06742 -19.4944 -1583.02 -22.1336 -536.03 -6.8327 -14.8845 -6.86299 -184.19 415.558 -57.5752 123.067 -17.6319 -13.5968 -17.4167 29.9099 -587.544 -2153.92 0.339474 0.256753 2.20852 -0.326382 -1.25358 -1.08125 6.05181 0.00173878 1.6582 -0.0525208 1.01868 10.7899 0.0218462 3.13446 -0.199517 1.88344 -88.5142 -0.197087 -29.6583 -0.554883 -16.81 -12.4117 1.8746 -3.86713 0.712979 -3.29477 84.2932 7.28372 29.6597 3.49433 18.3656 80.9144 0.159079 23.848 0.0592555 -0.262518 -0.0531205 5.93768 340.078 0.566448 103.731 -0.12854 -4.06389 0.128137 28.1611 2660.63 12.8337 890.503 -0.00420879 18.8622 2.81321 299.258 -353.997 32.6391 -113.349 14.4477 11.3305 12.0766 -34.4033 961.643 3529.21 -0.0151568 -0.0136814 -0.109374 0.207902 -0.062249 0.0422023 -0.270201 -0.140958 -0.0951078 -0.287805 -0.0169745 -0.57495 0.266388 -0.306785 0.271866 -0.232085 4.38352 0.339664 1.46554 1.34917 0.793409 7.90613 5.91163 2.29003 4.5192 1.01038 4.18576 -5.63964 1.14956 -2.83769 0.769146 -3.61267 -1.26284 -1.2526 -0.424306 -2.57454 -0.472119 -0.444923 -18.1214 5.59167 -8.46411 1.67558 5.70566 1.72944 -4.40411 -131.764 -7.24658 -44.0359 -2.23145 -27.4198 -2.21943 -14.7284 225.492 114.318 68.9072 36.6423 87.3465 38.8828 18.6243 -42.9354 -164.977 0.0174906 0.0157879 0.126297 -0.240057 0.0717803 -0.0485614 0.311806 0.256167 0.100832 0.445027 0.0140713 0.663475 0.0830982 0.271131 0.348505 0.174652 -5.06178 -0.756243 -1.71623 -1.44392 -0.923096 -9.12893 -4.05951 -2.65658 -3.69071 -1.06749 -4.82666 -2.4636 -1.39008 -1.22029 -0.839997 4.16893 2.29075 1.36596 0.787255 3.97735 0.823055 0.432088 20.9116 1.75268 8.02564 0.740437 7.33073 0.768175 3.40435 152.151 15.6626 51.3289 5.47792 29.3779 5.04628 17.5057 -260.368 -79.398 -79.7999 -28.3837 -71.813 -27.9274 -21.5223 49.5465 190.379 -0.104389 -0.0662947 -0.92647 -0.784129 0.880788 1.05081 -1.86094 0.0143359 -0.687744 0.0960036 -0.41853 -2.78599 -1.80568 -0.876084 -0.687649 -0.526684 37.1315 -1.90814 11.8398 -1.14992 7.73654 -29.819 -7.854 -9.6997 -6.53554 -5.23948 -59.2261 -13.2041 -19.8665 -6.28798 -11.6926 -24.8813 0.0836319 -8.91852 0.197072 0.792499 0.137804 -3.39816 -87.8096 -37.969 -28.1864 -12.9472 -14.4822 -12.8726 -8.65962 -1116.13 34.5107 -361.504 13.8521 19.7954 11.7509 -113.517 -850.474 -156.556 -280.096 -70.5003 -129.616 -60.7387 -90.8337 -295.706 -1042.98 1.09127 -2.16584 -0.412574 1.2674 2.82846 3.18141 19.4541 0.879128 7.48594 1.31658 5.02434 -91.0179 2.11411 -29.0861 1.02628 -16.6826 16.5353 -1.76958 4.99708 -1.70208 2.40022 48.1971 7.77814 20.6468 6.68655 14.9064 -190.192 3.61308 -61.6874 1.63554 -36.1642 260.107 8.29768 95.8748 3.08878 12.3963 3.32926 38.136 -2868.72 43.5159 -930.606 13.8675 20.4813 13.9735 -293.244 -497.032 33.8013 -155.466 9.64138 32.6619 9.92922 -45.0189 1374.64 159.563 547.205 63.7872 135.783 64.3162 244.629 3091.29 1357.76 -1.11333 2.21149 0.416738 -1.29707 -2.84191 -3.26668 -19.8474 -0.584817 -7.21202 -1.17339 -4.80246 92.9364 -2.0188 30.4295 -0.915862 17.699 -16.7022 4.1292 -5.04514 2.65087 -2.87054 -49.3252 -8.12369 -19.9328 -7.30741 -14.0973 191.096 -5.74735 61.8592 -2.59113 36.5077 -265.366 -5.68366 -94.0225 -1.97955 -11.1334 -2.36246 -35.1884 2929.19 -41.4941 965.566 -13.3184 -18.1383 -13.5271 314.468 502.05 -81.0695 156.987 -26.1764 -51.6604 -26.3482 45.3973 -1406.81 -166.406 -537.25 -70.4584 -147.791 -68.9563 -227.532 -3153.79 -1378.99 1.52727 -3.08761 -0.486449 2.02123 2.53213 4.99055 27.2266 1.81053 9.83486 1.95141 6.48958 -129.755 2.8918 -42.542 1.42598 -24.7585 19.4961 1.27858 5.96777 -0.666338 2.94398 76.8636 12.601 29.9539 9.94893 21.2527 -170.266 8.2809 -52.1349 5.03538 -30.4136 364.027 16.7841 128.458 6.25893 18.319 6.44632 47.6557 -4089.64 59.4712 -1349.3 18.8673 28.4188 19.2654 -440.355 -586.03 -27.5785 -184.825 -7.8564 11.6475 -9.50804 -54.8286 2192.24 258.206 816.139 111.264 202.956 104.145 332.284 4326.35 1711.75 -0.00245939 -0.00404265 -0.00529932 0.0468841 -0.00977915 -0.0407779 -0.0438436 0.10687 -0.0151043 0.153246 -0.00867711 -0.16989 -0.233259 -0.0682555 -0.253106 -0.0382701 0.212389 -1.13417 0.0764829 -2.08721 0.0384637 1.78292 -2.99027 0.525918 -1.02651 0.303767 0.657571 13.3781 0.282058 5.5302 0.155575 -0.586201 0.951548 -0.200325 0.325527 1.36447 0.349629 -0.0694357 -5.35462 -4.90296 -2.03045 -1.47076 -5.32033 -1.50947 -0.837592 -6.38415 22.7065 -2.24332 7.15484 41.8075 7.27978 -0.826295 50.851 -56.4257 15.7198 -18.9488 -19.1983 -18.2085 4.39047 -6.96682 -32.8553 0.00124019 0.00342742 -0.00563069 -0.00114409 0.0246019 -0.00925568 0.0221089 0.158028 0.00713386 0.17389 0.00449602 0.144035 0.0608396 0.0437935 0.145222 0.0313945 0.225669 -2.75084 0.071995 -2.3681 0.0547454 -0.0435078 3.15024 -0.0166757 3.22384 -0.0343221 -1.65428 0.141644 -0.546327 0.125055 -0.327817 0.295601 1.40911 0.0967142 0.492056 1.55072 0.491711 0.0317135 4.53974 1.27981 1.42571 0.528501 3.05314 0.495438 0.415822 -6.78336 55.1021 -2.19783 18.6906 47.4351 18.0781 -0.6921 -1.24089 59.8886 -0.456654 22.495 61.2906 21.6871 -0.180766 3.51313 21.205 0.00419803 0.00689909 0.00904882 -0.0800638 0.0168077 0.0696005 0.0748385 0.000840187 0.0199246 0.0211749 0.0102212 0.28993 -0.52151 0.0877413 -0.346413 0.0512778 -0.362663 0.559347 -0.105309 -0.0994182 -0.0379191 -3.04468 -1.06218 -0.978335 -0.930092 -0.602451 -1.13018 8.72545 -0.370701 5.96447 -0.236772 1.00061 0.00926457 0.289731 0.0332346 0.191286 0.0352811 0.0677034 9.13808 -10.9552 2.86119 -3.73532 -7.27543 -3.53849 0.833086 10.9012 -11.1725 3.32381 -4.03789 2.02399 -4.05957 0.903824 -86.8379 -20.9335 -28.3701 -9.7372 -18.231 -7.9652 -9.06337 11.892 56.0772 -0.212323 -0.290456 -1.19469 1.99532 1.75813 -0.846785 -3.78509 0.298457 -1.366 0.283752 -0.915605 -12.2062 0.126705 -4.74866 0.48234 -3.08938 47.8815 3.67332 16.0865 1.68493 9.06671 75.8786 -4.3836 23.3934 -2.68154 15.2375 -118.221 3.10643 -39.9367 3.10235 -24.7107 -50.6077 2.5705 -17.8472 0.80786 2.40062 0.85996 -6.51673 -384.719 2.54084 -142.619 1.08282 9.98974 0.998244 -57.0751 -1439.26 -78.4165 -482.576 -27.2896 -37.9531 -26.2083 -162.525 2164.15 -64.9805 688.239 -18.4878 -37.3774 -19.7564 205.775 -601.457 -2640.95 0.214056 0.291586 1.22166 -1.99373 -1.93022 0.890468 3.81598 -0.297461 1.21214 -0.156135 0.711853 12.2537 -0.142067 3.92611 0.00893055 2.11118 -48.9622 -2.71322 -16.6169 -1.47232 -9.26477 -75.8178 6.06835 -23.5769 3.59984 -15.2944 129.792 4.49424 44 2.59715 26.7869 51.0208 -2.56089 16.522 -0.862175 -1.26205 -0.850601 5.16026 386.216 -2.86314 125.503 -1.17183 0.33347 -1.01105 39.8311 1471.75 59.2853 496.82 22.519 33.7871 20.304 169.627 -2162.41 97.0292 -691.532 27.0913 54.8489 29.7918 -209.835 606.366 2658.37 0.155227 0.215577 0.784732 -1.63894 0.481935 -0.244874 2.76724 -0.228609 0.870388 -0.091111 0.430727 9.05946 0.124685 2.71566 -0.132217 1.62451 -31.4508 -2.89145 -10.0695 -1.96579 -4.66489 -62.3261 9.01846 -21.8062 5.17166 -13.194 -32.4064 -0.860484 -11.0498 -1.01314 -6.95883 36.9988 -1.97206 11.9045 -0.604647 -0.718095 -0.678213 3.66376 285.538 2.71008 88.8577 0.624116 -2.67035 0.894791 25.4901 945.376 61.0991 307.022 20.7452 42.1441 20.9587 96.7947 -1777.61 156.389 -614.579 50.4812 87.1556 50.5648 -220.261 439.719 1941.55 -0.0132769 -0.0369661 0.0569651 0.0870845 -0.606862 0.260896 -0.236688 -0.0815338 -0.0940068 -0.148537 -0.0640987 -1.55348 0.215011 -0.613233 -0.0750558 -0.457421 -2.28307 1.16619 -0.751424 1.62307 -0.52298 3.31167 -4.34354 0.939622 -3.47687 0.66664 40.8067 0.0547835 14.0285 -0.0185441 8.78404 -3.16458 -0.732368 -1.19257 -0.251704 -1.33203 -0.283292 -0.484689 -48.9628 4.50237 -18.3375 1.35326 -1.59557 1.42748 -7.43154 68.6265 -23.1403 22.6973 -7.13057 -32.3254 -7.1126 7.44932 94.4526 -81.7868 28.4905 -27.2287 -65.5155 -29.1013 7.45205 -37.6101 -227.925 0.00424597 0.00748562 0.00660557 -0.0699949 0.00171428 0.0687373 0.0756931 -0.19879 0.0467456 -0.265462 0.0353237 0.314578 -0.0623443 0.0549475 -0.211271 -0.0442144 -0.264741 2.49229 -0.165362 2.73611 -0.229852 -2.66178 2.21568 -1.51446 0.270384 -0.974869 -0.115272 5.90945 0.587181 3.31989 0.618174 1.01204 -1.77012 0.530081 -0.616393 -2.36363 -0.62677 0.312068 9.91496 -1.30686 2.25863 -0.546868 -4.43552 -0.564055 0.0349034 7.9578 -49.9171 4.19958 -16.9071 -54.8063 -16.3286 2.43469 -75.9171 41.4847 -37.3356 14.8262 4.66368 13.5685 -21.0267 12.0278 58.4128 -0.0342593 -0.0604391 -0.0475947 0.555567 -0.0564635 -0.542288 -0.610741 0.0016957 -0.206709 -0.0581363 -0.121091 -2.53991 -0.515357 -0.838825 -0.647799 -0.478205 1.90752 0.579502 0.541506 0.68464 0.112251 21.1272 -1.33214 7.39068 -1.25694 4.77532 3.79673 8.62269 0.58573 5.08259 0.125313 -8.16578 0.000624739 -2.7576 0.0210267 -0.53895 0.039003 -0.941432 -80.0537 -10.8541 -26.5398 -3.6809 -13.6419 -3.69359 -8.74411 -57.3378 -11.8042 -17.2341 -3.89505 -13.8865 -4.54111 -4.47743 602.573 -20.2146 208.307 -10.247 -20.1102 -7.78426 74.5536 -97.0478 -471.447 0.144884 0.170329 0.850959 -1.09666 0.749116 -0.77963 2.58285 -0.198553 0.979344 -0.232542 0.704321 7.15798 -0.119494 3.10973 -0.316916 2.35911 -34.1051 -2.00399 -11.7122 -0.985628 -6.72238 -41.7041 2.90683 -12.5629 1.49131 -7.16641 -50.3721 -4.82109 -15.3679 -2.72638 -8.55027 34.5334 -1.70853 12.5994 -0.547256 -1.98501 -0.563742 4.85241 225.607 -2.43958 90.4643 -0.939925 -6.5739 -1.00683 40.2533 1025.16 43.5815 348.821 14.8693 22.7346 14.8084 121.009 -1189.45 45.1745 -372.667 13.4163 20.8758 13.4652 -107.243 410.419 1709.06 0.271292 0.309245 1.78942 -1.50461 -2.73433 0.453226 4.83634 -0.178825 1.58906 -0.286007 0.923601 12.9958 -0.558511 4.37238 -0.506503 2.83982 -71.7171 -2.07929 -24.5211 -1.58386 -14.2345 -57.2178 -4.75748 -19.0694 -2.32762 -11.5184 183.862 -8.49348 60.6613 -5.68153 36.257 64.6632 -1.47922 21.4106 -0.562713 -2.385 -0.487504 7.02949 409.605 -11.6062 137.484 -3.74305 -10.4881 -3.83276 46.6059 2155.73 48.8656 731.353 18.9199 38.0127 17.838 252.43 -1631.92 -104.311 -546.153 -36.5637 -54.5204 -36.2029 -182.91 768.502 3167.82 0.262501 0.309927 1.62703 -1.5802 -1.97843 0.386152 4.67962 -0.191119 1.40543 -0.129277 0.794097 13.0245 -0.472345 4.37586 -0.234379 2.41466 -65.2088 -3.66356 -21.7982 -2.64046 -12.5042 -60.0923 0.0673388 -19.4007 0.067786 -12.5557 133.034 -6.29373 46.5233 -3.3721 28.7021 62.5678 -1.59252 19.539 -0.517421 -0.993313 -0.52787 5.61043 410.509 -9.79533 137.658 -3.42313 -4.76982 -3.25985 46.4855 1960.1 79.9598 655.012 26.5179 58.6169 27.3463 219.527 -1713.9 -13.2676 -561.675 4.1153 -9.48939 -1.10026 -179.901 743.598 3100.91 0.00559114 0.0178631 -0.093535 -0.168577 1.56963 -0.757241 0.0996735 0.0540359 0.0522139 0.114322 0.0410765 0.750685 -0.144668 0.337901 0.0843635 0.250696 3.74874 -0.937437 1.20952 -1.3663 0.702486 -6.41067 3.50421 -1.89724 3.10235 -1.16286 -105.545 3.25468 -35.0625 2.23815 -21.1477 1.33266 0.484015 0.614753 0.16755 1.0224 0.192278 0.314201 23.6603 -3.03231 9.73468 -0.901895 1.78159 -0.963333 4.45561 -112.683 18.4093 -36.7813 5.59863 27.0517 5.58194 -11.7467 -182.84 65.0774 -56.641 20.8529 57.8386 23.3267 -15.9582 15.8383 103.649 -0.00155645 -0.00461527 0.022364 0.0434706 -0.381901 0.179904 -0.0277469 -0.100616 -0.0136628 -0.127637 -0.012304 -0.193954 -0.0404807 -0.0530174 -0.1184 0.0215965 -0.896315 2.14238 -0.228392 1.92905 0.00764786 1.65311 -2.42436 0.561494 -2.99354 0.0593694 25.6798 1.62643 7.88706 0.67684 4.49837 -0.370984 -0.897499 -0.163358 -0.314795 -1.13864 -0.316117 -0.0801063 -6.11308 -0.852518 -1.79472 -0.356513 -2.49014 -0.337252 -0.445091 26.9422 -42.8417 7.57593 -14.4055 -38.5782 -13.939 1.5688 47.1486 -45.6968 15.9798 -17.2156 -56.623 -16.8748 5.48602 -4.40903 -27.6604 -0.00081548 -0.00241061 0.0116378 0.0227041 -0.1989 0.0935922 -0.0145376 8.36004e-05 0.00106878 -0.0169688 0.00337581 -0.101304 -0.339158 -0.0455619 -0.373717 -0.0412416 -0.466425 0.482773 -0.200533 0.247487 -0.0898763 0.863396 1.30505 0.303707 0.189971 0.206288 13.3744 2.42381 5.30261 1.04892 3.60026 -0.194372 0.000400267 -0.0122555 0.0150988 -0.151746 0.0223388 0.0319354 -3.19293 -7.12745 -1.3129 -2.41824 -7.85381 -2.35004 -0.601711 14.0202 -9.62759 5.57922 -3.36103 -4.91864 -3.64422 2.44346 24.625 25.0234 8.54466 11.6406 3.76698 11.3803 3.08091 -2.31005 -14.4672 +3 -0.650386 0.170817 -3.97733 -5.46557 1.09449 5.167 -11.8086 -1.10853 -3.89171 -0.432113 -2.31295 7.37135 -0.588144 2.28237 -0.230152 1.30972 140.927 -12.4958 46.1611 -6.3034 29.2526 -210.054 -5.27575 -71.5975 -0.806413 -43.6764 -78.986 0.406385 -25.9383 0.395995 -15.5089 -160.801 -10.3099 -53.2154 -3.34954 -4.11558 -3.3701 -17.4909 238.574 -12.6648 75.7695 -4.08338 -4.92272 -4.25336 22.7725 -3745.08 199.668 -1234.91 63.0991 98.1558 65.3903 -403.172 -6054.61 -122.621 -2050.71 -50.3346 -39.1776 -38.5961 -705.068 -1946.37 -4890.06 0.0741862 -0.00899981 0.467808 -0.0433111 0.614754 -0.601781 1.34695 0.168463 0.341776 -0.033951 0.172093 -0.388372 0.217513 -0.360896 -0.359728 -0.191727 -16.5757 1.51486 -6.11535 0.710768 -3.98475 -1.66454 2.31388 -0.57429 1.10315 -0.0019873 -44.3648 1.50923 -15.4619 0.340183 -9.17361 18.3418 1.55745 5.14284 0.547405 -0.286223 0.474243 1.06754 -12.5697 4.69187 -9.18439 1.58763 -7.76402 1.48834 -6.39828 440.49 -24.2839 157.401 -7.31995 -11.0023 -7.58704 59.504 -47.9789 44.2954 -16.3837 15.7552 21.0105 14.4992 -6.07305 222.013 595.07 -0.0766647 0.00906153 -0.482606 0.0441492 -0.632396 0.619577 -1.39195 -0.264206 -0.423177 -0.00113963 -0.12796 0.391036 -0.0841132 0.307319 0.490654 0.37628 17.1 -1.91276 5.96721 -0.882052 4.19867 1.69675 0.0148238 1.33522 0.283524 0.960301 45.6379 5.34794 15.7697 3.12318 10.5784 -18.9545 -2.42757 -5.94997 -0.881301 -0.033071 -0.805821 -1.7397 12.6559 -1.81354 8.03795 -0.575407 10.589 -0.491361 5.18222 -454.424 31.2526 -156.329 7.55438 13.9865 9.1023 -55.2673 48.9074 0.456436 31.1093 2.23071 5.63951 2.40139 20.5621 -229.43 -615.801 -0.559422 0.539294 -1.72826 -2.32266 -2.62432 2.06794 -10.1571 -0.0889725 -3.45156 -0.127046 -2.326 23.2723 0.35912 7.58462 0.342982 4.34461 61.2368 -2.36673 20.7362 -2.03552 11.0371 -89.2648 -9.16021 -29.3232 -6.38948 -17.6445 189.389 4.8124 62.8775 2.89021 37.7883 -138.311 -1.01972 -46.7181 -0.240431 -1.31917 -0.359261 -15.964 753.21 7.82887 247.389 2.56398 7.53681 2.58172 80.0706 -1627.34 32.4953 -548.615 11.9035 30.1884 11.4223 -186.691 -2572.98 -185.05 -850.279 -66.4786 -132.844 -64.6637 -278.603 -1674.15 -2810.71 0.801945 -0.791589 2.56361 3.56217 2.21971 -2.31718 14.5604 0.792239 4.81704 0.629193 3.05401 -34.1598 0.0253911 -11.7543 0.204313 -7.21705 -90.8355 9.16355 -30.5532 5.93855 -16.2988 136.902 11.7854 44.7117 9.77248 26.8155 -160.189 -4.91306 -54.6443 -2.81424 -33.4287 198.273 7.49601 65.7837 2.53952 5.94964 2.54793 21.7009 -1105.58 0.430061 -376.531 0.21325 4.20819 0.118693 -130.836 2413.91 -148.35 810.14 -48.4726 -96.4967 -48.8318 273.346 3946.07 240.313 1299.04 86.8509 203.223 82.2164 422.295 2399.94 3963.43 0.786368 -0.772068 2.50328 3.46663 2.27909 -2.29712 14.2776 0.511173 4.86901 0.379769 3.02597 -33.3173 -0.0975857 -10.9474 -0.314652 -6.95498 -88.6977 4.98474 -29.0619 3.8034 -15.4671 133.23 11.8809 43.6272 8.99861 26.1019 -164.474 -9.0833 -55.5457 -5.44983 -34.1189 194.421 4.93854 65.827 1.59906 3.68071 1.66778 22.6245 -1078.32 -2.22047 -356.09 -0.632727 -6.98443 -0.722151 -116.423 2357.1 -74.646 777.393 -25.2462 -58.8747 -24.8225 253.4 3840.24 241.777 1266.4 88.2976 187.938 84.2174 413.275 2353.32 3901.19 1.37188 -2.49416 2.57622 14.4175 15.2492 -10.1316 24.9084 1.88418 8.46906 1.37717 5.38909 -107.631 -0.237499 -35.255 -0.235692 -21.0665 -91.2825 21.405 -29.8414 13.066 -18.4836 554.094 39.7787 186.978 25.5746 113.682 -1100.48 -3.83356 -360.507 -2.66567 -215.244 339.184 17.6248 114.611 5.49849 12.9089 5.8661 39.2251 -3483.49 -5.4956 -1147.97 -1.86757 -5.7163 -1.75452 -373.947 2425.78 -365.154 798.853 -128.214 -222.726 -124.247 259.846 15971.3 820.422 5373.25 286.737 553.912 277.053 1825.24 4105.56 2725.94 0.320304 0.00730243 1.44208 2.14761 -1.06674 -0.558439 5.81555 0.372762 1.90071 0.0818252 1.16981 0.315125 -0.132693 0.701855 -0.159099 0.802813 -51.0966 1.04031 -16.8334 0.326092 -11.2296 82.5374 -16.0082 30.5364 -1.43016 19.2818 76.9832 -2.69567 33.7997 0.16917 23.4839 79.1918 3.50538 26.0634 1.08734 0.837769 1.11757 8.46745 10.199 -2.86199 16.2776 -1.04477 -3.43098 -0.892234 13.9599 1357.86 -10.5583 449.459 -12.484 -0.87616 -6.65139 147.705 2379.07 -299.269 851.978 -102.36 -18.1767 -95.6297 324.732 958.556 2733.42 -0.763082 1.70168 -1.04878 -7.8753 -4.71562 4.02391 -13.8548 -1.20205 -4.63276 -0.834547 -3.03409 73.4331 0.530026 24.0537 0.222634 14.33 37.1612 -10.276 12.2514 -7.94296 7.9571 -302.665 -9.3436 -106.488 -14.5698 -67.7293 340.311 18.2752 104.932 10.6774 59.5284 -188.664 -11.2016 -63.042 -3.78549 -7.80236 -3.79843 -21.1107 2376.67 11.6894 783.227 3.78943 5.23411 3.82445 255.19 -987.54 176.328 -327.037 62.4842 137.156 60.3671 -107.566 -8724.05 -210.154 -3018.72 -85.2106 -314.096 -84.1273 -1081.29 -2283.63 -398.286 0.374761 0.251774 2.66651 0.00679301 -2.73292 -1.17071 6.80429 -0.290868 2.22281 -0.262768 1.39337 10.8649 -0.36821 3.7618 -0.445377 2.37587 -94.4814 -2.46342 -32.1694 -1.49527 -18.1157 0.26107 -3.04954 0.378373 -1.65968 -0.00779374 197.226 6.94155 65.6718 4.39783 40.0487 92.6558 -2.49852 30.4851 -0.847081 -2.27437 -0.84161 9.89096 351.644 -7.90728 120.261 -2.6219 -9.54609 -2.64167 42.05 2510.8 58.1991 849.564 20.3278 35.5529 19.5658 291.621 7.52512 -58.5738 8.10964 -20.2563 -31.8632 -19.8966 6.40212 1121.53 4063.18 0.288581 0.22877 1.80043 -0.444953 -0.182086 -1.22082 5.23958 -0.212512 1.65758 -0.12476 0.975116 9.87222 -0.184192 3.13587 -0.120855 1.73988 -63.7939 -3.66608 -21.5884 -2.13422 -11.7445 -17.1005 1.27822 -5.61582 0.235447 -3.46652 13.1405 0.495721 5.36999 0.364928 4.3244 71.3487 -1.81985 22.9839 -0.553285 -1.04705 -0.619043 7.12847 319.515 -3.94021 103.184 -1.26117 -2.54979 -1.34906 32.1578 1695.29 74.7779 571.281 23.1307 43.9295 24.3423 194.61 -492.907 22.8331 -162.857 6.83622 2.59645 7.55168 -52.9314 863.621 3252.91 0.250315 0.197049 1.55608 -0.438852 0.340025 -1.34946 4.5448 -0.312825 1.43031 -0.111197 0.874882 8.50332 -0.264088 2.70757 0.0919972 1.80023 -55.1361 -4.02851 -18.9714 -2.32928 -10.2665 -16.866 1.85193 -6.73835 -0.0256372 -4.00212 -24.5385 2.01104 -7.29066 1.18374 -3.63465 61.8877 -2.74501 19.8683 -0.822702 -0.935269 -0.90671 6.12518 275.21 -5.66882 89.0171 -1.75636 2.03484 -1.89447 27.898 1465.21 79.865 499.292 27.2956 46.5548 26.7584 173.59 -486.149 33.8813 -183.674 11.6772 -2.39413 11.289 -75.9197 749.103 2816.63 -0.0190649 -0.0331663 -0.0389811 0.328941 0.0467238 -0.319502 -0.346148 -0.198303 -0.100088 -0.163498 -0.0522841 -1.43124 -0.332382 -0.42761 -0.27792 -0.228684 1.38121 2.5171 0.345078 1.89613 0.0873484 12.6419 2.69486 4.3453 0.329237 2.54124 -3.37191 1.64752 -1.28495 1.27153 -0.868209 -4.71359 -1.80746 -1.43291 -0.586215 -1.48992 -0.606168 -0.385616 -46.3221 -7.17665 -14.3763 -2.34642 -6.00498 -2.41293 -4.08144 -36.7048 -44.8065 -10.2015 -15.3062 -33.7249 -15.1349 -2.06569 364.392 53.063 124.117 18.0069 7.7519 18.1254 43.3582 -57.0543 -279.103 -0.0578192 -0.0990099 -0.105173 1.01298 -0.106452 -0.928875 -1.04979 -0.0509688 -0.329463 0.00952428 -0.194458 -4.27261 -0.150494 -1.34397 0.171102 -0.807512 3.72657 0.414429 1.238 0.302214 0.627174 38.931 -0.199049 12.9991 -0.932673 7.69461 7.68228 -3.15563 1.37318 -0.952929 0.466762 -14.2952 -0.484616 -4.58097 -0.168634 0.069324 -0.142298 -1.40513 -138.283 -3.2619 -44.3721 -1.088 3.66678 -1.04261 -13.6479 -99.0317 -7.91629 -32.9625 -2.38577 -5.71156 -3.35456 -10.952 1122.15 0.111885 374.874 0.711011 -13.5332 0.556479 125.521 -173.032 -840.852 0.00629821 0.0170596 -0.0217267 -0.078604 0.403234 -0.17438 0.114352 -0.0749545 0.0359171 -0.0272682 0.0163158 0.736182 -0.0412587 0.257872 0.184958 0.161844 0.769833 1.90654 0.26811 1.4239 0.283874 -3.02092 -1.36828 -0.955303 -1.96908 -0.625908 -29.1 0.307516 -10.2458 0.211927 -6.61398 1.55717 -0.678063 0.499264 -0.226481 -0.245678 -0.227299 0.153491 23.8266 -0.887688 8.21296 -0.254703 3.99509 -0.258298 2.91586 -20.4579 -33.8956 -7.02842 -11.5533 -25.3002 -11.5183 -2.48531 -87.0755 -26.5985 -28.0632 -9.53125 -38.1786 -9.60261 -8.72677 18.8483 113.908 -0.603197 0.674631 -1.56467 -2.37423 -2.78549 1.69672 -10.9518 -0.36462 -3.79945 -0.398867 -2.52896 29.1126 0.551686 9.23102 0.0806265 5.17986 55.4403 -3.93354 18.1965 -2.75587 9.34537 -91.2468 -6.33897 -32.5647 -6.30556 -20.7292 201.019 3.15467 65.1612 1.27939 38.0664 -149.134 -3.53868 -51.0802 -1.09056 -3.79979 -1.25032 -17.9377 942.231 12.0039 303.928 3.98687 1.91028 3.88364 94.6035 -1473.3 61.1464 -486.463 21.7458 43.5063 20.4136 -159.212 -2630.11 -131.037 -918.937 -45.8379 -131.455 -48.6334 -335.186 -1805.15 -2699.41 -0.796976 0.897208 -2.114 -3.25755 -2.69335 1.78153 -14.4702 -0.961129 -4.71761 -0.661212 -2.88112 38.7176 0.426226 13.0264 0.149856 7.9148 74.9046 -8.90847 25.6621 -5.43896 14.02 -125.195 -5.93769 -45.0493 -7.47632 -28.7411 194.37 2.16492 63.1499 0.818809 37.1217 -197.044 -9.02734 -64.7444 -3.12369 -6.23884 -3.05865 -20.9462 1253.1 9.33007 420.379 3.02765 3.46032 3.12121 141.951 -1990.55 146.285 -676.336 45.888 89.1738 47.8304 -233.832 -3608.62 -126.759 -1267.91 -46.6792 -157.78 -47.4883 -466.756 -2385.07 -3545.81 0.918865 -1.06713 2.51252 3.95099 2.33683 -1.85642 16.6832 1.04265 5.48521 0.666929 3.36607 -46.0501 -0.386173 -15.1323 -0.473178 -9.24501 -89.0251 8.03104 -30.7376 5.50243 -16.9515 151.845 8.72943 54.2736 10.1608 34.5246 -168.642 -10.4364 -53.461 -6.18236 -31.7538 227.18 9.81357 75.0648 3.32336 6.32687 3.28433 24.5976 -1490.41 -8.49113 -492.201 -2.68212 -10.4795 -2.80233 -161.006 2365.8 -128.565 808.049 -41.6972 -88.9439 -42.5398 282.268 4376.8 183.1 1530.8 66.8113 212.369 68.1425 558.895 2749.84 3971.81 0.0231309 0.0201095 0.168471 -0.302739 0.10115 -0.0743657 0.419973 0.245537 0.136771 0.257112 0.0506249 0.867793 0.36751 0.296913 0.410489 0.13655 -5.96938 -0.754573 -2.12294 -0.795727 -1.25867 -11.6349 -4.24843 -3.82569 -3.40065 -2.32623 -7.29969 -0.664973 -2.31446 -0.613094 -1.41669 5.71887 2.23779 1.87774 0.712425 2.34097 0.755256 0.607111 28.0862 7.93264 9.52888 2.58151 8.86209 2.68271 3.28248 158.633 14.2879 55.2786 5.0488 14.6699 5.02605 20.0278 -335.366 -82.8147 -110.897 -28.0698 -66.6589 -27.6545 -36.4787 69.2226 267.037 -0.141544 -0.0857766 -1.24461 -1.07777 1.14932 1.4258 -2.56991 -0.209075 -0.887708 -0.192718 -0.503763 -3.70155 -0.482148 -1.28637 -0.612408 -0.774008 44.0999 -1.86992 14.623 -1.02941 10.0354 -41.4212 -4.36437 -13.6257 -7.42407 -8.0882 -82.9428 5.82425 -28.5841 1.74731 -17.3076 -34.9952 -1.95166 -11.9513 -0.583354 -1.79148 -0.643313 -4.17547 -119.801 -10.4159 -41.0744 -3.40457 -13.2354 -3.5248 -14.4505 -1171.93 26.3338 -389.589 13.406 14.0075 9.77362 -129.224 -1193.93 -88.0547 -394.916 -24.4773 -147.331 -27.6499 -129.605 -423.59 -1501.49 -0.0114541 -0.00995559 -0.083173 0.149494 -0.050303 0.0373006 -0.207964 -0.127037 -0.0802012 -0.0809453 -0.0174043 -0.429617 -0.0514591 -0.167726 0.279669 -0.0577376 2.94704 0.501489 0.941416 0.720111 0.469744 5.74538 1.92739 2.11427 1.77393 1.18444 3.6302 6.89678 1.45936 4.25662 0.92055 -2.8319 -1.1576 -1.04307 -0.383143 -0.73823 -0.393187 -0.415824 -13.9046 -1.1118 -5.16481 -0.323223 6.03182 -0.349208 -2.08266 -78.316 -9.33858 -25.4009 -3.26401 -13.0404 -3.1539 -8.0216 165.606 37.6178 59.0876 12.9946 34.7357 12.6706 22.2052 -34.278 -132.225 0.465062 0.0316135 2.73012 1.50867 0.0864557 -2.6564 8.44383 0.068949 2.98006 -0.0436955 1.95273 1.36423 0.102348 0.69161 0.104098 0.691365 -96.7353 1.67322 -30.6015 0.958633 -16.2889 57.9814 -6.3013 18.4347 -2.1824 10.9074 -6.23922 1.44098 -2.62385 0.952252 -1.97265 114.982 0.802184 39.8428 0.158372 -0.258819 0.267357 14.2944 44.1533 2.21303 19.8314 0.639859 2.25408 0.796479 10.0072 2570.69 -14.7397 828.458 -9.24759 -7.70497 -6.9005 257.694 1671.26 -115.223 540.533 -40.3349 -35.4004 -39.7712 168.316 1391.77 4043.49 -0.437299 -0.0347994 -2.53863 -1.35004 -0.431269 2.60788 -7.93976 0.177975 -2.65552 0.219092 -1.64231 -1.50171 0.15803 -0.370088 0.265331 -0.0481759 89.9504 1.96467 28.4289 1.12977 14.9384 -51.8848 3.28829 -17.6645 2.13979 -10.1449 31.1233 -1.27503 10.0383 -0.575312 5.92427 -108.118 1.44995 -36.1332 0.48121 1.85933 0.521144 -12.1085 -48.603 3.40458 -13.3887 1.10597 5.71617 1.17812 -2.56005 -2390.39 -48.6649 -769.886 -10.5658 -28.6431 -13.7158 -239.121 -1495.53 57.9412 -506.146 17.8264 35.2688 18.9683 -173.112 -1308.68 -3820.15 0.413399 0.0347292 2.3855 1.23457 0.678532 -2.57711 7.50581 -0.237336 2.59462 -0.195966 1.61429 1.49868 -0.0921058 0.652159 -0.101359 0.381984 -84.5246 -2.98546 -26.5411 -1.65458 -13.8485 47.447 -0.140451 15.5551 -0.00819486 9.17725 -48.9674 -1.71623 -15.9693 -1.09033 -9.38515 102.208 -1.9979 34.923 -0.673018 -1.65647 -0.717638 12.224 48.505 -1.98217 19.464 -0.610867 -2.1782 -0.695222 8.72599 2246.2 65.9138 720.383 17.8152 37.4203 19.9654 221.543 1367.62 2.09906 451.352 -0.392395 5.19172 -0.21873 146.77 1237.15 3617.87 -0.0256238 -0.0479221 -0.0235085 0.379572 -0.0279051 -0.400598 -0.465235 -0.180882 -0.164717 -0.186114 -0.101685 -2.068 -0.312519 -0.734853 -0.434974 -0.483288 0.832967 2.77379 0.384115 1.98428 0.150486 14.5878 1.79655 4.80812 -0.297351 2.94628 2.01382 1.72189 1.26021 0.512415 1.05731 -6.33522 -1.65179 -2.19999 -0.520328 -1.69717 -0.548883 -0.791462 -66.9309 -6.75026 -23.2968 -2.18311 -9.39743 -2.26311 -8.41675 -22.1357 -49.2696 -9.27048 -17.3506 -35.2341 -17.0164 -4.35841 420.48 35.9979 139.263 12.5295 -4.06928 11.7932 45.7661 -76.683 -387.022 0.0135057 0.034311 -0.0495476 -0.289489 1.63668 -0.773624 0.245213 0.0260941 0.0681601 0.000417549 0.00450731 1.48064 0.102068 0.424599 -0.0772594 0.125653 1.7556 -0.44258 0.60305 -0.283428 0.869719 -11.1257 -0.912403 -3.55117 0.745856 -2.15002 -118.114 0.565153 -39.3121 0.231954 -23.6412 3.33913 0.242005 0.990179 0.0844042 0.00779398 0.0753024 0.247159 47.9208 2.20739 14.4891 0.730197 -1.65832 0.717163 3.83752 -46.6543 7.57041 -15.88 2.3302 4.85291 2.76537 -5.48585 -320.689 -18.6579 -103.986 -5.25049 13.0781 -5.93104 -32.6991 40.4176 236.184 -0.0163774 -0.0305824 -0.0159196 0.244003 -0.0117123 -0.257583 -0.297353 0.0928983 -0.100382 0.0136911 -0.0612374 -1.31973 0.0394977 -0.459342 -0.240675 -0.279446 0.564072 -1.86136 0.246553 -1.16452 0.106645 9.37755 -0.649985 3.01901 0.431024 1.78678 0.845236 -15.4881 -0.124587 -8.85369 -0.543028 -4.04914 0.83714 -1.36167 0.280793 0.119436 0.27603 -0.462934 -42.7132 0.847679 -14.6597 0.237692 -5.20071 0.223597 -5.16888 -14.9899 32.8895 -6.03752 11.3169 20.5768 11.4467 -2.66212 270.3 -11.5419 88.143 -4.67295 9.33983 -4.35379 28.0085 -49.0117 -247.197 -0.440186 0.18005 -2.03415 -1.79453 -1.88475 2.6415 -7.99217 0.323456 -2.80854 0.230762 -1.8359 7.76978 0.294285 2.57668 0.489138 1.46691 72.0753 3.4049 23.1353 1.97649 12.2715 -68.9678 -4.96154 -22.0689 -1.84101 -12.8372 136.016 -1.178 45.1137 -0.640822 27.384 -108.831 2.76956 -37.6016 0.977672 1.96442 0.920252 -13.4181 251.469 6.37649 83.5534 2.10658 10.5995 2.1618 27.671 -1915.36 -71.4266 -623.197 -24.2533 -41.9294 -23.4717 -197.88 -1987.94 -102.316 -645.667 -31.2815 -43.1524 -32.0186 -202.932 -1317.32 -3080.45 0.619896 -0.270855 2.96014 2.80172 0.961008 -3.03523 11.255 0.0474177 3.83089 0.18684 2.42984 -11.6883 0.0882912 -4.0787 0.164985 -2.6451 -104.886 -0.301689 -33.2716 -0.116531 -17.4344 107.676 4.0691 36.2657 2.38883 21.0769 -69.3528 -2.27353 -23.0867 -1.2694 -14.2681 153.263 0.665399 51.8248 0.121069 1.87992 0.208327 17.7672 -378.293 1.86473 -130.062 0.62738 3.49132 0.637713 -46.0259 2787.28 21.5041 899.885 2.33759 12.1247 4.9169 280.937 3103.67 89.0807 1042.84 25.824 58.0433 26.5506 352.1 1855.13 4276.56 -0.588542 0.247725 -2.77691 -2.5818 -1.21288 2.94652 -10.6858 -0.126621 -3.73048 -0.171425 -2.35723 10.6902 -0.0304395 3.4139 -0.0495974 2.11938 98.3933 -1.40707 31.0297 -0.716626 16.2042 -99.2243 -1.34288 -33.0264 -0.559654 -19.4062 87.5296 -5.1791 29.6518 -3.04605 18.0129 -145.511 -1.37254 -50.051 -0.362929 -1.73068 -0.440968 -17.7327 345.988 -0.61992 112.126 -0.204914 -1.00749 -0.196913 35.203 -2614.75 9.76912 -840.951 6.24883 3.25847 4.72243 -260.262 -2860.05 -35.8388 -953.44 -6.54295 -21.9409 -8.25824 -316.858 -1761.3 -4093.79 1.75474e-05 1.49746e-05 0.000130483 -0.000254357 9.36081e-05 -5.79205e-05 0.000318597 0.236472 0.0073609 0.302579 0.0435788 0.000646207 0.35764 -0.00968983 0.647189 0.152509 -0.00462336 -0.900704 -0.100448 -0.841043 -0.0302012 -0.00977548 -3.9923 -0.323606 -3.02323 -0.0252637 -0.00675539 -0.602437 -0.456235 -0.327542 -0.0630106 0.00433841 2.14674 0.0673061 0.698604 2.74687 0.721995 0.0659021 0.0209145 7.71669 -0.206749 2.50455 13.9642 2.58091 -0.200753 0.122864 15.9579 1.79325 5.97946 14.9006 5.79888 1.74393 -0.28177 -76.7174 -6.24985 -27.8265 -58.0957 -26.8983 -6.22023 0.0525131 0.20158 0.0759445 0.0688043 0.571255 -1.11431 0.333762 -0.163403 1.37887 0.070643 0.451024 0.0409111 0.0931022 2.96914 0.163108 0.879243 0.0181313 0.130459 -20.2411 0.19639 -6.72935 0.0776276 -3.26422 -42.8252 1.11692 -14.4971 0.323508 -8.57136 -24.0865 2.54008 -9.04609 1.95394 -5.76919 18.7765 0.670091 6.18297 0.218931 0.39391 0.233373 2.0057 96.0963 3.52957 29.6547 1.1461 0.408616 1.17446 8.29135 537.897 -0.360859 179.128 -0.502712 0.566171 -0.318012 59.5901 -1234.4 17.1322 -416.173 6.10688 1.38842 5.12086 -141.892 227.275 886.636 0.129965 0.0903619 1.14328 0.835706 -1.27011 -1.16353 2.3597 0.449411 0.770572 0.333173 0.417643 3.89942 0.126684 1.30678 0.458177 0.742954 -40.5095 5.89275 -13.648 2.91033 -9.34308 32.118 -7.09937 11.5979 -0.503258 7.01857 91.66 23.3751 30.9542 14.4822 18.4438 32.1326 4.12908 10.5695 1.35669 3.06313 1.37979 3.42246 126.205 2.74687 42.2269 0.773487 9.9088 0.852112 14.1566 1076.52 -98.1568 361.691 -34.4009 -47.6748 -33.2844 122.212 925.773 -133.174 326.06 -49.2705 -6.04965 -46.7753 120.258 388.94 1419.93 0.228256 0.295463 1.41354 -1.86473 -2.5671 0.841545 4.1443 -0.355644 1.38008 -0.290236 0.868396 12.7502 -0.381902 4.13632 -0.374148 2.3968 -50.0854 -3.91379 -17.0142 -2.31708 -9.72019 -71.6658 2.50465 -25.4874 2.80511 -16.0244 185.259 -5.90576 59.3419 -3.09813 33.7539 56.434 -3.14209 18.8057 -0.982889 -2.56715 -1.01991 6.26388 412.662 -8.19622 135.126 -2.65519 -7.99814 -2.73027 43.4437 1330.99 77.0544 449.669 30.75 45.8542 28.063 153.981 -2065.7 40.8824 -720.025 15.3999 45.8237 14.8627 -261.309 683.091 2980.18 0.183931 0.248678 0.977943 -1.72487 -0.128458 0.00247163 3.33951 -0.254592 1.04663 -0.113117 0.568661 10.7313 -0.208529 3.22592 -0.00641311 1.73507 -34.6511 -4.21638 -11.9554 -2.7482 -6.27185 -66.2906 5.8417 -23.0279 4.31188 -14.034 9.27041 -1.86243 0.219829 -1.18858 -1.59477 45.475 -2.24152 14.5597 -0.642991 -0.972371 -0.715737 4.45197 347.319 -4.46236 108.218 -1.39561 -0.0754769 -1.47332 31.0622 920.835 80.0372 314.364 28.5823 52.0116 27.9314 109.746 -1910.77 105.551 -655.493 35.2803 75.3838 35.3524 -231.143 550.44 2439.12 -0.198567 -0.268085 -1.07428 1.81498 0.606754 -0.253518 -3.60524 0.25847 -1.14422 0.0897547 -0.638247 -11.5688 0.265828 -3.70665 -0.162564 -2.08476 38.0644 4.13035 13.1463 2.54933 7.00119 69.7536 -3.22101 23.9167 -2.8235 14.8626 -43.7874 3.31691 -12.7557 1.40921 -6.01362 -49.0935 2.27118 -15.8481 0.665035 0.755949 0.739273 -4.94624 -374.424 5.6958 -121.604 1.77444 -3.57539 1.89556 -38.4425 -1011.54 -79.0389 -345.565 -29.3829 -48.8158 -27.7242 -120.638 2010.59 -54.8416 683.699 -20.6859 -46.3925 -19.6222 237.319 -594.239 -2631.86 -0.00340098 -0.00881324 0.0358341 0.0848321 -0.648721 0.291103 -0.0617494 -0.0986346 -0.0188829 -0.110257 -0.00911777 -0.380321 -0.206395 -0.108438 -0.270025 -0.026114 -1.2697 2.32399 -0.566237 1.71306 -0.349173 3.26028 -2.44655 1.15545 -3.46675 0.572284 46.816 0.573496 14.4353 0.527204 8.10107 -0.840858 -0.896711 -0.26495 -0.289393 -1.00194 -0.302145 -0.0778387 -12.3091 -4.45463 -3.70819 -1.44984 -5.82847 -1.49542 -0.973368 33.7416 -40.9769 13.7896 -13.7654 -30.2274 -13.8096 6.26215 93.9748 -46.6835 32.6783 -16.0117 -66.2498 -15.6799 11.8026 -10.1779 -60.0912 -0.00898376 -0.0258783 0.122834 0.250316 -2.14311 1.01 -0.163112 -0.0260346 -0.0467982 -0.00036044 -0.0108133 -1.11674 -0.0921871 -0.323403 0.0793312 -0.122907 -4.35233 0.508848 -1.45309 0.31194 -1.06349 9.62019 0.856323 3.06508 -0.941145 1.81223 154.661 -0.275249 51.1299 0.202951 30.5734 -2.22114 -0.239751 -0.671899 -0.0818125 -0.00593514 -0.075033 -0.177934 -36.1432 -1.99294 -10.9962 -0.657668 1.70516 -0.645348 -2.96514 115.661 -8.34437 38.6251 -2.69565 -5.10898 -3.0405 12.9195 277.294 17.428 89.8078 4.88913 -17.0005 5.61567 28.1512 -26.8852 -167.971 0.00688941 0.0185284 -0.0802499 -0.178563 1.43092 -0.654826 0.125086 0.0515552 0.0417929 0.0149131 0.0172026 0.799563 0.0325243 0.2658 -0.167174 0.13093 2.84347 -1.51763 0.92782 -1.155 0.704661 -6.86256 1.09619 -2.31046 1.89226 -1.35568 -103.265 -4.56137 -33.4538 -2.81668 -19.7171 1.70333 0.470638 0.568864 0.159687 0.137426 0.155008 0.191413 25.8779 0.704523 8.61206 0.213634 -3.60237 0.202644 2.86946 -75.5636 26.4487 -24.8535 8.87466 20.1896 8.97015 -8.10832 -197.807 20.3705 -66.447 7.5043 35.5882 7.50917 -22.5233 20.6176 124.129 -0.467401 0.149428 -2.27638 -1.87945 -1.59979 2.76904 -8.4863 0.0437414 -2.85858 -0.0526905 -1.7907 6.44834 0.196367 1.94041 0.0357153 1.10921 80.658 0.350146 27.5709 0.111104 15.203 -72.2315 -3.51296 -22.2024 -3.01882 -12.387 115.452 -1.08375 38.0992 -0.854941 23.2987 -115.56 0.219952 -38.8044 0.216348 -0.616883 0.0702345 -13.1118 208.701 4.2592 65.07 1.457 0.808413 1.38099 18.7208 -2143.44 -18.6299 -727.182 -2.61059 -9.70475 -4.8364 -250.638 -2082.01 -74.8097 -658.719 -21.7927 -66.1532 -23.1027 -196.299 -1398.77 -3419.4 -0.591364 0.207138 -2.96769 -2.6111 -0.751723 3.04734 -10.737 -0.255639 -3.45297 -0.239097 -2.07186 8.93871 -0.00715646 3.14394 0.0772628 2.18019 105.153 -2.34187 35.6558 -1.54218 19.4643 -100.35 0.71633 -31.4756 -0.79298 -18.1186 54.2494 -0.632444 18.412 -0.207966 11.1476 -146.208 -2.54485 -47.6093 -0.742406 -2.34585 -0.804865 -15.1097 289.302 -0.123589 99.999 -0.0587902 1.71947 -0.0375135 35.7368 -2794.39 25.2889 -942.916 14.8066 17.2358 10.9482 -321.828 -2892.51 3.61734 -927.256 2.1756 -26.5515 2.00902 -285.004 -1769.74 -4261.98 -0.529568 0.171941 -2.60271 -2.20587 -1.25992 2.88948 -9.61502 -0.417692 -3.10727 -0.290908 -1.92812 7.41985 -0.108978 2.49656 -0.0474057 1.37595 92.2209 -5.02981 31.8543 -2.9908 17.3615 -84.7765 1.39433 -25.7528 -1.49989 -14.8104 90.9241 -3.46707 31.448 -2.21876 19.227 -130.93 -3.99258 -42.7716 -1.2586 -2.79789 -1.27968 -13.6851 240.144 -2.32581 80.5655 -0.802866 -0.97937 -0.742585 27.1561 -2450.72 74.9017 -837.292 29.4895 44.1406 26.6909 -292.48 -2443.61 18.2208 -767.25 8.78981 -38.3797 8.36724 -224.321 -1584.81 -3864.81 -0.000523924 -0.00123278 0.000833729 0.0102817 -0.0405544 0.0176209 -0.00951254 0.147431 -0.00996474 0.15299 -0.0165377 -0.0531988 0.291513 -0.0300329 0.353369 -0.0546293 -0.0295412 -2.78186 0.0671817 -2.03348 0.0838698 0.395147 2.72623 0.194545 3.25343 0.0866476 2.92668 -0.0840649 0.754962 -0.0284945 0.558049 -0.129535 1.33821 -0.10487 0.429258 1.38871 0.446444 -0.0759155 -1.72178 6.2897 -0.839429 2.05172 7.62423 2.11149 -0.461116 0.785043 49.2889 -1.10278 16.91 36.0286 16.8037 -1.27731 11.3898 52.4274 5.00797 18.5743 62.5627 17.8284 2.47187 -1.56792 -8.81289 -0.0768117 -0.130972 -0.16455 1.35817 0.0481927 -1.24096 -1.39462 -0.027931 -0.456369 -0.0151942 -0.259153 -5.65187 -0.134097 -1.83712 -0.00895367 -1.04446 5.83043 0.63112 1.92864 0.380196 0.507427 52.1974 -1.31655 16.7568 -1.49917 10.1903 -3.4779 -0.601716 -1.73603 -1.65572 -1.30812 -18.9909 -0.282673 -6.25534 -0.0810327 -0.160704 -0.0977908 -2.03133 -182.923 -2.91285 -59.9755 -0.950134 -0.226317 -0.981552 -19.3082 -154.941 -12.0794 -51.4249 -3.99821 -7.2949 -3.88627 -17.0503 1504.55 -20.0206 489.708 -7.32768 -22.9233 -6.01886 155.436 -229.87 -1115.06 -0.049887 -0.087133 -0.11332 0.837382 0.285667 -0.83224 -0.905766 0.0988446 -0.299949 0.0657214 -0.176094 -3.76008 0.0291293 -1.29854 -0.141126 -0.765862 4.01522 -1.61031 1.3063 -1.46688 0.442736 32.1824 -1.84464 9.91899 -0.32281 6.00129 -20.6156 -12.9731 -6.0301 -7.75818 -3.4815 -12.3341 0.878421 -4.09489 0.303878 0.581843 0.300858 -1.35314 -121.695 0.615548 -41.5478 0.164539 -3.06706 0.179158 -14.4935 -106.702 27.9102 -35.0269 9.48724 25.6027 9.27998 -11.2978 927.63 -32.1923 294.004 -11.5074 -2.57489 -10.6747 87.9905 -149.294 -731.564 0.306096 0.272095 2.05162 -0.73238 -1.66654 -0.739188 5.55758 -0.263306 1.90736 -0.25333 1.27635 11.7418 -0.0934166 4.06391 -0.195318 2.69583 -72.6942 -4.83764 -24.1802 -3.12833 -13.1849 -28.147 -0.213403 -8.90058 0.428997 -5.07792 120.269 -7.34635 40.4091 -3.99813 25.0167 75.679 -2.27433 25.733 -0.784728 -2.20904 -0.749232 8.9058 380.025 -1.97513 129.935 -0.684657 -4.14551 -0.62846 45.4589 1931.81 96.9048 643.54 34.9835 62.3951 32.9328 214.119 -811.311 -6.94708 -261.469 -3.02311 5.07035 -2.74777 -81.2602 916.036 3555.03 -0.267496 -0.244332 -1.72189 0.780426 0.539748 0.965272 -4.85675 0.342289 -1.56738 0.212605 -0.903655 -10.5438 0.210869 -3.18298 0.214403 -1.77792 61.0111 6.31282 20.3604 4.11577 10.8291 29.9935 -2.52787 10.7466 -0.524425 6.44539 -38.9518 4.5854 -11.6217 2.83489 -6.55073 -66.1356 3.00598 -21.5851 0.897318 1.85077 0.978834 -6.88211 -341.249 4.51349 -106.617 1.42254 4.56432 1.51074 -30.805 -1621.34 -121.24 -541.288 -42.0567 -78.7683 -41.1227 -180.864 864.535 -45.5427 302.874 -16.161 -6.69592 -15.7229 110.981 -800.521 -3130.02 -0.277958 -0.253183 -1.80098 0.781092 0.791892 0.899397 -5.04669 0.257724 -1.70899 0.149444 -0.991997 -10.9257 0.132512 -3.7498 -0.0303597 -2.03174 63.8134 5.18205 21.0211 3.3932 11.1463 30.0191 -1.88477 9.91286 -1.25833 6.31197 -57.1483 3.37416 -19.3388 2.07159 -11.4493 -68.7221 2.23432 -23.1584 0.705159 1.27429 0.766661 -7.89235 -353.611 2.82149 -120.221 0.889961 -0.719099 0.975012 -41.6812 -1695.81 -101.638 -561.287 -35.022 -66.2357 -34.2601 -184.225 865.273 -33.1824 286.936 -10.4915 -20.7958 -10.9644 94.3589 -831.829 -3249.93 +4 0.589611 -0.197384 2.97496 2.58925 0.709016 -3.03521 9.84637 0.254868 3.09377 0.475591 1.88385 -8.47978 0.0810535 -3.38074 0.142032 -2.32618 -129.125 3.41208 -44.8577 3.69038 -25.9606 93.9026 8.58736 35.1421 3.24433 22.76 -48.7454 0.0377734 -14.5273 0.698805 -10.9826 123.324 2.15052 39.5549 0.710374 4.0994 0.721787 12.1628 -273.223 1.72952 -103.012 0.597945 2.93694 0.535028 -42.3891 4203.41 -70.7913 1442.11 -24.2948 -75.5793 -24.1119 507.947 2554.13 162.005 923.919 60.8358 64.7845 55.741 356.591 1372.99 3951.96 -0.436805 0.133087 -2.13333 -1.72118 -1.68192 2.69574 -7.29455 -0.175776 -2.49906 -0.294432 -1.66754 5.71751 0.0463947 1.48032 -0.0337616 0.480338 92.5949 -3.63542 31.6235 -2.80927 18.0441 -62.421 -5.11426 -24.2383 -1.12669 -16.7212 115.633 -1.09074 37.3451 0.43212 22.8195 -91.363 -1.4843 -31.0328 -0.505304 -2.5535 -0.508397 -10.7334 184.221 1.00436 52.2898 0.331116 -0.648381 0.32699 11.3296 -3014.24 76.5598 -1022.33 26.4753 57.7332 25.8168 -352.699 -1697.84 -96.918 -630.085 -39.1079 -24.3886 -33.878 -252.916 -1017.16 -2967.12 -0.54715 0.171543 -2.71564 -2.2975 -1.08511 2.91681 -9.13729 -0.238005 -2.9698 -0.29609 -1.85079 7.3696 0.082945 2.28495 0.222097 1.41353 117.87 -4.78914 40.5682 -3.61793 23.0716 -83.3219 -5.19399 -30.3235 -0.495144 -19.8134 74.6024 -1.58669 24.5075 -0.827433 15.2887 -114.443 -2.0081 -37.5316 -0.671591 -2.59135 -0.667551 -12.1159 237.452 1.79172 75.4947 0.621809 4.86976 0.5655 22.6396 -3837.01 100.96 -1308.17 34.9892 74.4 34.1183 -455.801 -2266.34 -99.7635 -804.24 -38.8212 -14.262 -34.1473 -301.527 -1274.12 -3702.19 -0.0228807 -0.0159219 -0.204602 -0.160924 0.213043 0.221417 -0.382102 0.223467 -0.124702 -0.0939227 -0.0978412 -0.684016 -0.18418 -0.197439 -0.60334 -0.199143 8.88054 4.89353 3.15958 0.109947 1.97481 -5.83612 -14.0442 -1.2047 -11.6654 -0.842062 -14.6469 -0.424238 -4.1249 -6.42466 -2.68617 -4.78577 1.86505 -1.57376 0.6274 -0.789222 0.599465 -0.512655 -22.0394 -3.95719 -6.69263 -1.41471 -12.9692 -1.60793 -1.80242 -289.088 -106.423 -100.798 -37.6842 -2.69618 -36.1604 -36.6178 -158.741 -255.057 -39.6624 -88.9009 -211.901 -84.3776 -4.3764 -53.2809 -223.995 0.0149926 0.0139839 0.107963 -0.223573 0.0608831 -0.03349 0.250373 0.0428797 0.0999528 0.220197 0.0484829 0.600758 0.102424 0.276734 0.997765 0.140438 -4.68604 -0.134923 -1.61674 -0.326203 -0.930899 -8.10819 -1.5729 -2.5148 -0.458877 -1.25549 -4.18576 3.22575 -1.41959 2.80499 -1.09489 3.13588 0.35861 1.18352 0.108579 1.84188 0.116927 0.485909 19.3568 2.20093 8.09751 0.709426 21.4404 0.802338 3.80081 152.545 3.04632 52.0926 1.12555 7.24289 1.24262 18.1609 -220.541 -29.0646 -70.3553 -12.3321 -8.83504 -11.7624 -21.4422 34.9124 157.409 0.0417042 0.0389656 0.304498 -0.629787 0.165775 -0.0848332 0.696451 0.0445801 0.251562 0.0943886 0.113692 1.67399 0.216121 0.701431 0.438501 0.328015 -13.2164 -0.106225 -4.37425 -0.038711 -2.48672 -22.8401 0.0110985 -7.54505 -0.396905 -3.96597 -11.3972 1.72049 -4.2138 1.64445 -3.06786 8.72293 0.373823 3.07112 0.121653 0.797207 0.121833 1.13368 53.937 4.64463 21.0667 1.50765 9.44165 1.58412 9.11936 430.234 2.63871 142.894 0.944655 1.30164 0.962525 47.3122 -621.245 -1.32829 -206.545 -1.47664 -8.64545 -0.62519 -68.6521 97.114 438.059 -0.374761 -0.251774 -2.66651 -0.00679301 2.73292 1.17071 -6.25843 -0.0187048 -2.0566 0.00583824 -1.21364 -10.8164 -0.22796 -3.38498 0.091411 -1.93406 115.737 1.31521 39.7996 0.624358 23.7359 -0.246358 2.25854 0.192631 1.73236 0.582167 -187.891 4.5448 -61.8008 4.95181 -36.736 -78.3858 -0.170421 -25.8944 -0.028729 -0.0327805 -0.0533004 -8.47689 -348.511 -4.9114 -111.477 -1.6615 1.81819 -1.69122 -34.0036 -3767.59 -31.4624 -1283.75 -11.1129 -17.5915 -9.37189 -445.586 -6.70088 40.938 2.7409 14.7661 31.3976 13.0134 4.27494 -872.684 -3641.81 -0.288581 -0.22877 -1.80043 0.444953 0.182086 1.22082 -4.81924 0.026648 -1.68674 -0.0541722 -0.966829 -9.82814 -0.110881 -3.65891 -0.102257 -2.0678 78.1457 2.29119 26.4591 1.10745 15.7563 16.1368 -1.92941 6.4746 -1.83759 5.17753 -12.5186 0.941495 -6.05847 0.450822 -3.25397 -60.3602 0.211545 -20.8004 0.0819795 -0.515112 0.0729333 -7.38039 -316.668 -2.39515 -113.82 -0.817146 -2.32858 -0.868856 -43.4746 -2543.88 -51.6948 -857.815 -17.8015 -26.7628 -16.7669 -291.826 438.918 -33.9057 166.67 -12.0345 -32.2982 -11.0679 69.1091 -672.002 -2908.85 -0.250315 -0.197049 -1.55608 0.438852 -0.340025 1.34946 -4.1802 0.0329914 -1.4637 -0.151707 -0.903192 -8.46536 -0.00710167 -3.27349 -0.595214 -2.15019 67.5401 1.87507 22.3208 0.870472 13.0169 15.9156 -0.320756 4.73983 -1.27544 2.89092 23.377 0.812134 6.42214 0.443411 4.00182 -52.3563 0.265965 -18.0474 0.102646 -1.3212 0.0935677 -6.4195 -272.758 -0.164068 -100.656 -0.0517898 -12.8992 -0.184096 -40.18 -2198.63 -42.3966 -729.515 -14.4287 -21.2495 -13.6586 -240.521 432.9 -4.75051 134.538 -1.72042 -22.1186 -0.591186 38.1904 -582.892 -2518.98 -0.458068 1.20007 -0.690618 -8.90526 -10.4448 7.17305 -7.64964 -0.473651 -2.34054 -0.860787 -1.52294 51.556 0.328378 17.7488 -0.299926 10.9664 29.9756 -12.4673 7.52512 -9.34905 1.47033 -322.961 -7.45601 -111.174 0.0582934 -72.078 718.085 -6.47243 236.469 -0.853911 144.534 -95.8105 -3.97233 -30.2041 -1.35885 -7.28713 -1.29317 -8.90769 1661.16 7.12386 566.031 2.44636 -5.74972 2.72852 196.984 -975.794 269.81 -272.095 96.8663 201.846 88.4705 -55.7972 -8784.48 -156.829 -3001.93 -55.6453 -19.4219 -53.6322 -1049.14 -1066.68 64.925 0.245013 -0.370882 0.493324 3.72927 7.1331 -4.39184 4.09167 0.234706 1.42098 0.376457 1.15722 -15.9334 0.348709 -4.73766 0.152862 -2.08355 -21.4122 0.0277463 -8.13497 -1.49881 -4.3712 135.247 4.78242 53.367 -1.1153 36.8026 -490.406 -0.351016 -154.47 -3.94571 -90.7905 51.2475 1.96908 17.5673 0.592697 3.19668 0.68267 6.17469 -513.382 7.46871 -158.873 2.46041 3.06941 2.69754 -44.6889 697.031 -0.0619676 254.252 -0.208988 33.2749 -1.18499 99.5998 3678.7 95.7777 1380.62 43.0597 -11.648 36.2688 561.43 570.548 777.037 0.18888 0.11059 1.16535 2.2483 3.78446 -3.88032 3.15426 0.349906 0.961636 0.190686 0.532188 4.75105 0.460246 1.54749 0.31832 1.00215 -50.5809 1.15444 -18.1531 -0.405953 -11.1608 81.5377 -1.69406 26.3983 1.13532 16.1042 -260.185 -1.0337 -86.3281 -2.73758 -52.5428 39.5066 2.92885 12.4254 0.979781 1.6333 0.970498 3.67955 153.081 9.89271 50.2688 3.21598 6.90147 3.26649 16.2537 1646.56 -23.7776 577.523 -7.57607 10.5763 -9.14484 211.392 2217.81 -25.2583 727.617 -10.264 25.7573 -9.991 237.989 439.834 1786.64 0.363202 0.0406359 1.97483 0.941421 1.16389 -2.27514 6.0654 -0.0365876 1.98541 0.184257 1.16522 1.74575 0.0373131 0.0661388 0.576159 -0.158137 -85.7156 0.384659 -27.7132 1.7321 -15.7623 34.1419 2.71569 8.69677 3.33918 5.04019 -80.0182 1.91248 -26.3105 0.97717 -16.9048 75.9681 -0.291704 25.0309 -0.0895116 1.61754 -0.113911 8.14541 56.249 0.803874 7.67758 0.290768 12.3996 0.247981 -4.95603 2790.3 -6.18544 912.502 -2.06893 -34.5967 -1.88756 292.687 928.653 51.5305 261.934 14.2933 62.7149 15.854 55.7744 845.767 2920.33 0.57282 -0.0315507 3.53776 2.51115 -1.41718 -3.09333 9.56597 0.0694639 3.36758 0.020483 2.0267 -1.35544 -0.000439013 -0.0253658 -0.335368 -0.12027 -153.553 2.89664 -49.6 3.64187 -28.3649 91.0704 -0.597872 27.7347 0.386954 16.1167 97.4321 -3.46988 29.1534 -0.734363 15.2353 119.812 0.601778 41.4504 0.216969 0.295648 0.176166 14.8226 -43.6731 -0.011275 -5.40287 -0.0210442 -7.22204 -0.0362734 4.32111 4998.6 -58.9891 1633.68 -21.2567 -73.6737 -19.4451 523.041 2477.1 -4.74258 780.951 -7.42704 12.7915 -2.56614 230.975 1333.89 4319.29 -0.343222 -0.0369922 -1.8672 -0.877054 -1.24757 2.24174 -5.73173 0.0268985 -1.93374 -0.0246468 -1.31453 -1.58921 0.1851 -0.695059 0.284238 -0.997846 81.0439 -1.20547 26.0052 -2.03279 14.5513 -31.8076 0.314163 -9.77892 -0.714839 -6.26612 85.7715 -1.24668 28.4221 -0.956598 17.0396 -71.789 0.21156 -24.1345 0.056194 -0.280466 0.0956011 -8.19229 -51.2053 3.97385 -20.626 1.31289 6.08418 1.33639 -9.36465 -2638.22 24.1164 -858.482 8.84659 41.2855 7.8809 -272.129 -865.159 3.5667 -274.43 2.44018 -14.9792 1.2431 -82.4292 -799.24 -2755.46 -0.00846667 -0.0152702 -0.0136799 0.136764 0.0173547 -0.139148 -0.141392 0.0470701 -0.059686 0.0369094 -0.0484688 -0.656017 -0.0585966 -0.28603 -0.101759 -0.204712 0.593761 -1.39243 0.27549 -2.11795 0.266226 4.95995 -1.96167 0.470623 -1.9284 -0.0289508 -1.19315 0.38399 0.29664 -2.07334 0.173845 -1.77091 0.392709 -0.69542 0.133927 0.306348 0.123796 -0.302763 -21.1372 -1.25957 -8.49525 -0.450647 -2.19463 -0.512477 -3.81372 -19.3287 30.2035 -8.13349 10.5801 45.9431 10.0228 -3.85341 134.91 -35.2391 23.6764 -12.9107 -34.6535 -11.5184 -6.11715 -19.7158 -110.977 -0.0574061 -0.104864 -0.0639576 0.87724 -0.0519274 -0.894308 -0.958668 -0.0319196 -0.340604 -0.111202 -0.200676 -4.50501 -0.0902772 -1.63234 -0.575709 -0.973843 2.77602 0.354105 0.927965 0.407054 0.414052 31.8143 0.629892 10.3631 0.599158 6.58784 3.57005 -6.58122 2.3501 -5.18819 1.62869 -12.0072 -0.268706 -4.18004 -0.0814201 -0.941013 -0.0874948 -1.51117 -145.154 -1.94532 -51.2095 -0.626643 -12.427 -0.700801 -18.9675 -90.3676 -7.75482 -30.2131 -2.70162 -8.93083 -3.0321 -10.0516 865.343 13.5525 285.044 5.87102 12.882 4.73157 93.2657 -133.678 -756.428 0.0144348 0.0369906 -0.0482739 -0.210045 1.10279 -0.496968 0.241058 0.0246508 0.0787955 0.0549898 0.0484023 1.58914 0.153531 0.563771 0.313486 0.372248 2.09528 -0.159282 0.996701 -0.164063 0.791413 -7.61756 -0.111762 -2.56361 0.491752 -1.78758 -75.8176 0.603498 -24.4825 0.482439 -14.8485 3.01922 0.20638 0.993882 0.0673326 0.462299 0.0656869 0.324337 51.2031 3.30006 17.8056 1.0731 6.75515 1.10128 6.45081 -68.2076 3.40388 -29.2344 1.06322 3.48733 1.35032 -13.9787 -207.196 -2.53673 -69.7424 -0.563321 8.434 -0.868382 -23.436 33.6135 222.022 -0.265737 -0.299805 -1.72049 1.43642 2.1582 -0.171682 -4.43774 0.0586873 -1.43044 0.0465817 -0.858852 -12.8799 -0.073148 -3.86419 -0.170392 -2.25182 74.676 1.47904 25.4037 1.13383 15.1243 52.0936 -1.39586 17.9261 -1.1057 11.998 -148.378 -3.15657 -50.0362 -0.541492 -29.5317 -55.582 0.479937 -18.1287 0.156703 0.331141 0.162487 -5.7693 -414.996 -1.58878 -129.167 -0.547425 -3.83316 -0.486446 -36.8085 -2430.93 -33.982 -822.317 -12.889 -27.2142 -11.3117 -282.393 1416.93 -21.8228 484.096 -8.35819 -16.7466 -7.51733 169.197 -618.805 -2945.59 0.258285 0.295473 1.62888 -1.45555 -1.73223 0.0940883 4.3133 -0.0561073 1.48073 -0.128435 0.9469 12.6937 0.0860254 4.44651 -0.338272 2.87555 -70.6999 -2.26871 -23.6717 -1.87448 -13.973 -52.7876 2.9445 -17.8569 1.91616 -11.533 119.092 0.322419 39.3168 -1.04277 24.1211 54.0234 -0.458677 18.3751 -0.151497 -1.01623 -0.153485 6.35957 408.999 1.86514 141.008 0.638809 -7.09563 0.63528 50.0902 2301.49 51.0192 770.301 18.0024 43.1489 17.0789 258.926 -1435.81 49.8582 -484.96 16.1945 31.3988 16.6302 -166.054 601.453 2875.2 -0.188396 -0.218075 -1.12066 1.24159 -0.252288 0.6655 -3.14618 0.0762436 -1.02323 -0.0119033 -0.538403 -9.36864 0.0511796 -3.15952 -0.179503 -1.72604 48.6409 1.75183 15.7691 1.48231 8.89681 45.0281 -3.59584 16.812 -1.85884 10.9391 17.345 -0.643416 7.82592 -0.492268 5.0655 -39.4054 0.629469 -12.9285 0.200289 -0.140377 0.203108 -4.17577 -301.863 1.0866 -101.446 0.354405 -3.98168 0.318401 -34.4311 -1583.41 -39.2454 -518.744 -13.9089 -33.8678 -13.1992 -167.239 1224.75 -62.1886 442.324 -22.3639 -30.8515 -21.82 170.055 -438.707 -2104.85 -0.0770569 -0.0667237 -0.58206 1.05657 -0.36674 0.216108 -1.28683 -0.0619809 -0.367615 -0.0270699 -0.165178 -2.8665 0.052879 -0.624432 0.202047 -0.233785 25.2637 0.517431 8.73295 1.49228 5.23679 38.3179 2.828 13.7459 1.83099 7.69638 25.2137 0.492912 9.33337 0.76215 6.57301 -16.1174 -0.520461 -4.86292 -0.173612 -0.242794 -0.161799 -1.28271 -92.3601 1.13196 -23.6868 0.410497 4.30153 0.48884 -3.10961 -822.409 -11.8666 -281.207 -4.30229 -33.2677 -3.86026 -98.4282 1042.24 53.8467 366.24 19.1883 35.6315 18.3115 135.139 -179.438 -793.607 -0.170609 -0.113369 -1.48194 -1.1077 1.61223 1.51724 -2.84914 -0.149105 -0.982953 0.165697 -0.675112 -4.87043 -0.287302 -1.82225 0.477015 -1.3773 64.3221 -0.719288 21.1841 1.21368 12.8275 -40.1724 5.59072 -15.7091 4.3623 -9.57656 -110.842 9.96431 -38.0977 8.81638 -23.0264 -35.685 -1.2515 -12.1782 -0.371736 1.34644 -0.404869 -4.24935 -156.928 -6.17799 -56.5986 -1.99917 10.181 -2.14846 -21.7455 -2093.88 13.9873 -693.169 6.04415 -28.5855 4.95809 -227.561 -1092.68 98.6873 -407.501 40.6073 76.5551 34.1065 -165.152 -397.288 -1654.18 0.0283433 0.022922 0.214789 -0.389403 0.162422 -0.109617 0.473327 0.048419 0.131983 0.132348 0.0868374 0.984744 0.223653 0.287468 0.606749 0.305211 -9.32269 -0.0766773 -3.15753 -0.325139 -1.75749 -14.1222 0.210929 -4.71119 -0.139166 -2.15461 -11.1666 1.42142 -4.67801 0.477842 -3.06374 5.92834 0.40537 1.76169 0.13118 1.11126 0.125866 0.447129 31.729 4.80548 9.70431 1.57011 13.0464 1.5716 2.67554 303.481 1.89924 102.358 0.573258 7.38172 0.782464 34.8478 -384.122 2.87908 -128.543 0.820473 -3.41902 1.75928 -43.4185 66.0013 287.053 0.4711 -0.151127 2.17323 1.79316 1.74066 -2.55923 7.86727 -0.0497718 2.61242 0.186004 1.62229 -6.49255 0.0147057 -2.54468 0.0130119 -1.74991 -94.3269 0.96157 -30.0561 2.44541 -16.7739 65.0312 5.62197 22.9824 3.70745 14.3937 -119.672 1.59175 -41.1305 0.321864 -26.235 98.5362 -0.397691 32.7775 -0.144939 1.6556 -0.129687 10.8614 -209.193 0.307048 -77.9304 0.140318 0.192255 0.144564 -31.5572 3070.62 -18.4883 994.599 -6.99974 -49.7762 -5.57333 312.919 1768.84 106.299 615.282 37.6137 71.3516 36.0056 220.477 1097.02 3177.34 -0.372799 0.125386 -1.72066 -1.37737 -1.88266 2.32999 -6.22566 0.0413604 -2.12437 -0.235462 -1.40854 5.38667 0.121159 1.59763 -0.321053 0.74285 74.6836 -1.64183 24.2381 -2.22477 13.5351 -49.952 -3.21298 -18.1152 -2.57256 -11.2106 129.435 -0.241445 43.8028 0.518903 26.8232 -77.9754 0.331191 -26.4146 0.102374 -2.04719 0.115822 -9.07056 173.561 2.60986 53.624 0.820474 -6.82395 0.899768 15.0313 -2431.17 33.7468 -797.049 12.3938 45.6738 10.8313 -256.839 -1358.68 -61.6068 -480.987 -24.0594 -49.8162 -22.0549 -177.434 -868.114 -2497 0.711394 -0.332703 3.62753 3.6782 -0.191711 -3.45984 11.8801 0.0761792 3.99273 0.201387 2.55559 -14.2932 -0.00730632 -4.58913 -0.422757 -2.7517 -157.449 4.11547 -50.7462 4.84596 -28.645 133.395 5.9946 45.3042 3.41831 27.2861 13.1803 -2.50127 1.97477 -1.34968 -0.971835 148.797 0.663115 49.8955 0.206821 1.83632 0.196374 16.807 -460.533 -0.176397 -149.804 -0.0899798 -9.27305 -0.0559402 -47.3967 5125.44 -85.3418 1672.69 -30.8148 -99.6686 -27.4955 534.633 3628.31 117.634 1228.76 41.6348 70.4434 41.0676 419.773 1656.58 4485.03 0.0106199 0.0185823 0.0213724 -0.182503 -0.0267455 0.178451 0.17735 0.0492865 0.0616054 0.152523 0.0285534 0.798307 -0.0534259 0.2664 0.543872 0.129449 -0.927646 -1.35359 -0.382293 -1.85113 -0.149344 -6.61874 -2.23317 -2.32957 -2.09169 -1.28407 1.83878 0.0895556 0.272359 0.651859 -0.122175 2.22128 0.411941 0.76156 0.140493 1.27586 0.134882 0.26955 25.7219 -1.14652 8.58357 -0.415787 11.6933 -0.447052 2.87603 30.1976 29.3991 11.6631 10.3921 40.2057 9.41308 4.93586 -180.028 -40.9378 -62.4492 -14.2897 -38.3488 -13.5496 -22.5348 24.7299 137.489 0.00842103 0.0225764 -0.028921 -0.106836 0.551583 -0.240398 0.140629 0.0258644 0.0472594 0.0920259 0.0374936 0.9699 0.0798245 0.33396 0.443412 0.249726 1.25529 -0.348371 0.496186 -0.708198 0.299107 -3.87457 1.04887 -1.32553 0.262803 -0.927042 -37.9218 0.288183 -11.6457 0.246398 -6.771 1.76136 0.216285 0.590597 0.066225 0.770238 0.0719893 0.199221 31.2507 1.71598 10.6498 0.557035 9.53769 0.605906 3.71006 -40.8634 7.52867 -15.3238 2.7368 15.3255 2.76164 -6.23186 -105.387 18.7599 -35.8649 7.98478 4.51977 7.44406 -12.5421 19.6095 132.509 -0.0592084 -0.102786 -0.0971742 1.00611 -0.106405 -0.941827 -0.988768 -0.0360882 -0.345029 -0.0492042 -0.203123 -4.41576 -0.181466 -1.5916 -0.260261 -0.946188 4.21775 0.151167 1.10159 0.0499504 0.418756 36.4881 0.0823127 12.2025 -0.307577 7.67001 7.3154 -3.41731 2.48245 -2.91155 1.29957 -12.3842 -0.303582 -4.25894 -0.0992492 -0.42373 -0.0994629 -1.5076 -142.278 -3.90396 -50.0147 -1.26579 -5.64983 -1.321 -18.4275 -137.3 -3.38703 -39.2134 -0.972743 -1.23131 -1.35196 -8.74804 992.467 3.9361 332.667 1.59347 -3.26365 1.0418 111.795 -137.875 -764.094 -0.335518 -0.28716 -2.35801 0.614261 2.81325 0.521588 -5.60308 0.104132 -1.9209 0.125061 -1.09782 -12.3366 0.05825 -3.98643 0.255405 -2.11369 102.347 1.88255 33.9963 0.927161 20.1595 22.277 1.38058 7.21733 0.88452 5.18626 -193.413 -0.973743 -65.9822 0.715634 -39.4757 -70.1777 0.856744 -23.848 0.29333 0.971256 0.272075 -8.25195 -397.492 1.23444 -129.845 0.369304 5.32043 0.339188 -41.4469 -3331.7 -43.437 -1109.22 -15.7323 -23.6953 -13.8677 -369.227 605.93 26.5262 198.884 9.47955 17.4517 9.37982 63.8132 -781.301 -3445.41 -0.173294 -0.160257 -1.08188 0.664086 -0.731738 1.15156 -2.89398 0.0922005 -1.00492 0.123163 -0.64048 -6.88475 0.103656 -2.43984 0.452203 -1.72309 46.958 1.61468 15.4655 0.76656 9.06458 24.084 -2.02898 9.64555 -0.686321 5.74618 50.3076 0.951212 14.3254 -0.106879 8.08314 -36.2466 0.76328 -12.4242 0.242961 0.990695 0.238197 -4.3703 -221.83 2.21721 -77.0842 0.69918 9.62097 0.703449 -27.8182 -1528.62 -36.2264 -506.049 -12.6399 -18.2757 -11.9621 -166.467 655.079 -35.179 248.432 -12.5097 -10.918 -11.803 103.226 -403.54 -1815.31 0.305919 0.288196 1.94547 -0.859422 -1.36983 -0.522596 5.10878 -0.0782671 1.80653 0.0510584 1.09174 12.3811 0.00619934 4.64189 0.41024 2.84439 -84.441 -2.77159 -27.1314 -1.52786 -15.7178 -31.1681 1.14973 -9.35364 1.67108 -6.14534 94.1769 0.00138143 33.9077 0.679079 21.3168 63.9867 -0.641899 22.2041 -0.221493 0.492884 -0.21314 7.99143 398.927 0.150016 144.084 0.0496882 8.97847 0.174147 55.5734 2748.81 62.2792 895.251 21.6311 36.1063 20.3594 284.781 -847.766 18.7611 -264.766 5.70463 28.3257 5.6526 -76.4303 712.376 3220.45 0.00780579 0.00614178 0.057258 -0.0890461 0.0387767 -0.0334353 0.130355 -0.0607621 0.0379114 -0.297662 0.0460102 0.263855 0.0670695 0.0533914 -0.970668 0.0948572 -2.48523 0.331839 -0.812552 1.11733 -0.388115 -3.22938 3.46206 -1.01237 1.42588 -0.663915 -2.66593 -0.132142 -0.376905 -1.34406 0.113815 1.63267 -0.50706 0.498224 -0.173462 -2.48375 -0.16468 0.132708 8.50157 1.44104 2.09254 0.519319 -20.8468 0.545303 0.182916 80.9015 -7.13888 26.6531 -2.55226 -24.1616 -2.11606 8.63211 -87.8384 62.5619 -28.2166 21.83 25.6509 20.8533 -8.5045 18.1769 78.5428 0.0189321 0.0149034 0.139096 -0.216298 0.0937476 -0.0805623 0.316162 0.0488964 0.0870662 0.177025 0.0448682 0.640261 0.112486 0.167699 0.581783 0.121573 -6.03734 -0.0638883 -2.15313 -0.687651 -1.34421 -7.84434 -1.57145 -2.77783 -1.02117 -1.52982 -6.44523 3.02938 -2.4304 1.56695 -1.62395 3.95987 0.408999 1.16761 0.126461 1.48225 0.136781 0.289097 20.6296 2.41711 5.89699 0.789786 12.5055 0.820935 1.32072 196.533 1.53881 68.6374 0.533043 15.1342 0.554629 24.8574 -213.364 -29.0207 -74.3192 -12.0167 -19.0144 -9.55802 -26.9253 44.086 190.518 -0.209065 -0.109762 -1.79603 -1.65917 1.51166 2.12352 -3.49133 -0.187799 -1.17068 0.0536901 -0.695133 -4.71544 -0.628591 -1.57705 0.0740309 -0.95174 77.955 -0.733408 24.4156 -0.0925277 15.0267 -60.1719 -0.00172499 -20.2518 -1.76559 -11.1596 -103.928 5.38877 -35.5552 4.81853 -20.6262 -43.7284 -1.57605 -14.6407 -0.512087 0.402824 -0.512025 -4.91906 -151.934 -13.5088 -50.7761 -4.4041 1.52685 -4.42245 -16.9999 -2537.67 13.9498 -812.774 5.49579 -0.714239 4.62729 -249.321 -1636.66 -4.06084 -550.932 1.42981 -35.8313 -1.70819 -185.69 -486.836 -1939.69 0.199477 0.202303 1.22039 -0.902049 0.411732 -0.964708 3.33123 -0.0793642 1.00311 -0.0238378 0.535547 8.69109 -0.112824 2.35909 0.0609536 1.13942 -52.97 0.202755 -18.4198 0.718133 -10.9407 -32.714 2.33072 -12.1558 1.48255 -7.56332 -28.307 2.50025 -8.82885 1.82222 -5.45052 41.7231 -0.655104 13.0184 -0.206026 -0.155647 -0.203441 3.75186 280.032 -2.41168 81.8237 -0.751789 1.4261 -0.755019 19.534 1724.33 -3.06388 591.98 -0.844997 -13.7351 -0.884127 208.269 -889.815 40.0726 -320.298 14.5057 24.8089 12.9725 -123.02 464.511 2143 0.316781 0.292475 2.23824 -0.832926 -2.98258 -0.298546 5.29017 -0.0603715 1.7654 -0.0548903 1.01763 12.565 -0.258006 4.35303 -0.170936 2.49648 -97.1486 1.07897 -32.7118 1.26582 -19.4297 -30.2072 -1.87104 -9.43118 -0.474237 -6.72373 205.055 2.54821 68.3437 2.03788 41.5723 66.2586 -0.49206 22.1135 -0.147893 -0.389412 -0.168856 7.38876 404.85 -5.52497 138.538 -1.78727 -3.50293 -1.90601 48.6005 3162.48 -20.9649 1062.47 -8.05357 -24.0782 -6.67403 358.831 -821.629 -35.9508 -263.238 -11.7984 -10.5149 -11.8862 -80.5364 737.669 3316.96 0.271162 0.277413 1.68349 -1.06339 -0.892444 -0.479846 4.52834 -0.0301219 1.49497 -0.0442147 0.959075 11.9179 -0.129257 4.13938 -0.290354 2.86507 -73.0703 0.636143 -23.9845 0.642413 -13.8851 -38.5654 -0.852052 -11.6461 -0.100326 -6.9014 61.3562 4.61551 22.6795 2.76814 15.2924 56.7167 -0.241213 18.7937 -0.0687334 -0.310197 -0.0958546 6.19905 384 -2.76026 131.63 -0.922924 -6.07676 -0.968682 46.4024 2378.66 -11.9622 785.691 -4.70635 -11.3899 -3.68749 256.641 -1048.97 -18.033 -328.919 -3.91908 -4.26467 -5.24204 -95.7876 631.438 2920.32 0.00531189 0.0140072 -0.0590591 -0.134739 1.06011 -0.480358 0.0887074 0.0243439 0.0247275 0.0679986 0.0113706 0.601759 -0.0317924 0.154549 0.198008 0.0528675 2.5634 -1.2037 0.758323 -1.78079 0.356306 -4.88648 1.99606 -1.62176 0.224629 -0.945551 -72.8832 0.240117 -23.1063 1.31345 -14.2123 1.11105 0.203471 0.330098 0.0689377 0.568936 0.0642564 0.0834913 19.389 -0.682093 5.47652 -0.246646 4.26138 -0.278592 1.16109 -83.4464 26.058 -25.76 9.24434 38.5571 8.4642 -7.25396 -132.911 35.8678 -44.3258 12.2239 3.76338 12.2191 -14.9184 12.3695 82.8852 -0.00178471 -0.0046033 0.0186486 0.0442558 -0.337971 0.151272 -0.0298042 -0.0184166 -0.00612458 -0.0771908 -0.0111161 -0.197761 -0.0602679 -0.0490674 -0.391793 -0.0643231 -0.809423 0.307524 -0.413675 0.63636 -0.193937 1.605 -0.894687 0.56408 -0.101796 0.350584 23.2358 -2.4392 5.15741 -2.04927 2.5219 -0.373293 -0.153844 -0.0926759 -0.0473084 -0.644923 -0.0510698 -0.0100121 -6.37197 -1.29485 -1.76278 -0.419992 -8.41852 -0.455719 -0.349706 26.3491 -6.65346 11.915 -2.42024 -13.782 -2.42151 6.02103 43.6556 -16.116 15.1286 -6.83488 -1.74411 -6.55611 5.46886 -4.15594 -27.5399 -0.00931991 -0.0279088 0.138778 0.270315 -2.39561 1.14461 -0.15564 -0.0184917 -0.0522983 -0.0438013 -0.0314614 -1.19898 -0.112792 -0.437543 -0.246611 -0.280212 -6.02352 0.162323 -2.28212 0.205597 -1.47415 9.80333 0.128962 3.33771 -0.555697 2.26259 164.7 -1.03092 54.4431 -0.789908 33.8941 -1.94937 -0.154758 -0.653592 -0.0506192 -0.367764 -0.049017 -0.221581 -38.6319 -2.42444 -13.6958 -0.78546 -5.3134 -0.808934 -5.13245 196.084 -3.37078 71.3865 -1.04961 -4.25153 -1.31924 27.7434 266.648 2.99499 90.4524 0.387548 -9.45494 0.769323 30.6775 -21.7027 -155.407 -0.0922141 -0.163361 -0.172581 1.67693 -1.46634 -0.153524 -1.53996 0.0521114 -0.45872 0.104433 -0.259576 -7.01812 0.0524604 -1.98308 0.275987 -1.03324 7.4907 -0.363497 3.09961 -0.907003 1.90768 60.8161 -1.78575 21.4023 -0.557936 14.5684 100.812 -0.380126 33.5868 -0.715845 21.7505 -19.2877 0.431621 -5.9764 0.137954 0.851943 0.128965 -1.69262 -226.128 1.11732 -67.7509 0.333822 5.834 0.320235 -17.4545 -243.845 7.69964 -94.4523 2.19924 19.4222 2.60825 -40.1881 1654.18 -28.3086 573.759 -10.5383 -6.26082 -9.7125 206.809 -214.733 -1199.85 0.0935494 0.165183 0.193731 -1.68522 1.15566 0.322422 1.56225 -0.0532281 0.520313 -0.135469 0.362623 7.0964 -0.0933231 2.39084 -0.534741 1.66309 -8.40868 -0.113781 -2.7685 0.0394845 -1.60522 -61.117 3.01574 -21.6843 1.06761 -14.7198 -79.4523 -0.228851 -25.7563 -1.70372 -16.8067 19.567 -0.440895 6.52177 -0.1376 -1.1108 -0.134088 2.1743 228.65 -1.99496 76.7902 -0.63117 -11.3911 -0.640768 25.9903 273.728 2.6814 90.598 0.637489 -0.563253 0.93303 29.6537 -1662.37 50.5921 -579.793 18.1904 15.4837 17.2391 -210.931 217.843 1215.6 0.0934705 0.165088 0.191877 -1.68502 1.18365 0.308142 1.56094 -0.0534241 0.49538 -0.0797132 0.298973 7.09229 -0.122535 2.35647 -0.277838 1.41636 -8.32823 -0.203815 -2.13296 -0.241124 -0.919098 -61.1094 3.94645 -22.1769 1.1988 -15.0392 -81.3771 0.234787 -27.4251 -0.468671 -17.9846 19.5505 -0.442534 6.31175 -0.139536 -0.645262 -0.136504 1.97278 228.518 -2.62244 76.0372 -0.854019 -5.87276 -0.823719 25.3169 271.109 4.63329 76.5134 1.39348 5.52371 1.46701 16.4635 -1662.16 67.4694 -588.701 25.0037 17.8632 23.9969 -218.774 217.659 1214.71 -0.0124251 -0.0332133 0.0455563 0.136552 -0.754371 0.331117 -0.207496 -0.0331441 -0.0597421 -0.0819174 -0.0285228 -1.42687 0.0498183 -0.396345 -0.212803 -0.178329 -1.97732 1.39991 -0.509051 2.015 -0.256914 4.95224 -2.30432 1.72233 -0.581045 1.18079 51.8636 -0.254382 16.2666 -0.261646 9.19188 -2.59886 -0.277222 -0.788014 -0.0939882 -0.686704 -0.0877243 -0.210646 -45.9745 1.06817 -13.6276 0.380177 -4.59026 0.429077 -3.39643 64.3678 -30.3309 18.2233 -10.8007 -43.6604 -9.83388 3.95447 134.7 -41.453 46.3503 -14.0934 -10.2222 -14.0425 16.5376 -28.9336 -195.222 -0.0275148 -0.048772 -0.0465229 0.455696 0.0289262 -0.45065 -0.459492 -0.0370949 -0.144496 -0.0837935 -0.0716297 -2.09528 -0.100182 -0.681283 -0.30115 -0.359873 2.01928 0.355355 0.676005 1.0511 0.272344 16.5264 0.781431 5.50411 0.799559 3.41578 -1.9887 -6.8686 0.0837205 -2.10354 0.56229 -5.75506 -0.310783 -1.84689 -0.0954867 -0.705653 -0.103226 -0.568944 -67.5111 -2.15479 -22.1439 -0.703795 -6.49696 -0.735325 -7.15017 -65.7336 -7.76284 -21.9988 -2.86597 -22.8814 -2.69023 -7.41541 449.515 15.2766 150.262 6.21288 15.5465 4.71256 50.4592 -64.0721 -358.097 -0.0486318 -0.0864335 -0.0707217 0.787407 -0.0297537 -0.773936 -0.812141 -0.037672 -0.255107 -0.0772679 -0.149864 -3.71325 -0.189925 -1.19945 -0.395124 -0.743055 3.0696 0.199153 0.784991 0.349387 0.272617 28.5564 -0.0680632 9.5561 -0.305742 6.08028 2.04559 -3.33802 0.017621 -0.780205 -0.0930701 -10.1719 -0.316405 -3.26195 -0.102589 -0.655758 -0.0989799 -1.00321 -119.643 -4.08472 -39.0733 -1.33157 -8.5373 -1.33311 -12.4995 -99.9247 -4.39946 -28.1758 -1.48002 -7.68958 -1.69136 -6.07677 776.728 0.678147 260.464 0.113908 -3.73332 -0.537306 87.6651 -113.246 -633.617 +5 0.0703289 0.0646839 0.537519 -1.17573 0.357282 -0.115403 1.19654 0.0414824 0.364365 0.0420674 0.105283 2.79018 -0.17309 0.775071 -0.263131 0.0728101 -22.3693 -0.794083 -7.73378 -1.95751 -4.39253 -42.4462 -2.85529 -14.1433 -1.67547 -8.12113 -25.2931 -4.61187 -8.57553 -3.57032 -5.64036 15.2681 0.355074 4.79879 0.126466 0.368298 0.11284 1.39748 90.2671 -3.73048 26.7559 -1.30277 -5.65117 -1.29729 6.63451 698.186 17.609 238.959 6.09664 42.0195 5.95554 83.6398 -1149.29 -57.3081 -383.351 -20.519 -34.3594 -20.1622 -127.861 173.177 758.51 0.0861313 0.0679785 0.758761 0.451939 -0.989488 -0.675408 1.4654 0.215211 0.502912 -0.10468 0.366907 2.93229 0.226369 1.06778 -0.440473 0.879041 -31.5764 1.90919 -10.635 -0.87843 -6.48449 16.3159 -12.5024 6.05761 -8.22782 4.17054 70.049 -3.80531 24.5316 -6.22402 15.6942 18.6988 1.83344 6.35918 0.600469 -0.877706 0.615425 2.20122 94.8647 4.88512 33.5803 1.67474 -9.47482 1.7369 12.5073 985.558 -38.1935 331.446 -15.1384 20.0964 -13.38 112.37 441.775 -223.463 158.567 -72.5393 -146.938 -72.1607 60.3667 212.088 893.857 -0.0597031 -0.0532396 -0.45977 1.0037 -0.329868 0.12427 -1.01576 -0.0244163 -0.334971 0.0465688 -0.14072 -2.29652 0.0337978 -0.901977 0.385667 -0.41804 19.1337 0.426574 6.12506 0.512741 3.32047 36.2354 0.943053 11.858 1.09284 6.80279 23.3524 5.24963 8.58757 3.70063 5.50284 -12.9613 -0.209565 -4.29201 -0.0711601 0.387288 -0.0620672 -1.40621 -74.2965 0.726724 -27.7168 0.246066 8.29824 0.284428 -11.1473 -597.197 -9.80485 -194.197 -2.6993 -11.7707 -3.55985 -61.6241 981.125 21.9465 323.363 7.7535 23.2402 7.24494 105.35 -147.012 -638.692 0.222086 0.2947 1.29881 -1.92434 -1.95394 0.781285 3.77848 -0.0688753 1.21223 -0.0562596 0.68574 12.7121 0.0531118 3.95504 0.110214 2.15831 -54.0509 -1.07931 -18.6435 -0.795896 -10.8397 -69.4723 2.96353 -23.4381 0.868659 -14.8003 138.326 2.35398 46.239 -0.231798 27.5914 48.214 -0.578985 15.678 -0.19509 -0.44562 -0.195095 4.95114 411.257 1.15779 131.041 0.388489 2.4864 0.339885 39.573 1687.03 25.0818 576.489 10.3188 19.673 8.69073 201.221 -1881.06 44.0549 -632.662 14.5541 8.94411 14.9497 -214.331 546.862 2677.55 -0.220976 -0.293988 -1.28228 1.92573 1.8543 -0.757284 -3.7596 0.0647402 -1.24852 0.155833 -0.762253 -12.6814 -0.0445265 -4.22013 0.462364 -2.5313 53.3631 1.72191 18.6684 1.46765 11.151 69.5226 -3.59039 22.9672 -1.43445 14.1663 -131.272 3.44982 -42.765 5.36813 -25.264 -47.9731 0.543843 -15.9599 0.187409 1.29283 0.17248 -5.30172 -410.264 -0.972599 -136.648 -0.344479 9.86313 -0.297522 -45.5349 -1665.56 -38.4195 -574.606 -13.5542 -33.6112 -13.2473 -203.888 1882.42 -55.3634 624.314 -18.6968 -19.1523 -18.5781 205.839 -544.129 -2666.54 0.159811 0.215991 0.838157 -1.58098 0.435785 -0.31079 2.71896 -0.0628145 0.95426 -0.0763903 0.55997 9.31689 0.0515014 3.47497 -0.081937 2.16526 -34.8805 -1.50977 -11.024 -1.1782 -5.89985 -57.0763 6.43494 -19.7764 3.4996 -12.1321 -30.8506 1.17286 -11.9283 0.146108 -7.37609 34.6944 -0.529368 11.9789 -0.174697 -0.626112 -0.17795 4.26182 301.417 1.11978 108.471 0.393338 -1.68708 0.374505 41.4017 1088.69 33.1083 351.066 11.77 26.5243 11.2869 109.439 -1545.42 108.401 -529.167 34.913 57.6369 35.7585 -185.545 393.517 1939 0.0190649 0.0331663 0.0389811 -0.328941 -0.0467238 0.319502 0.324361 -0.0312561 0.106891 -0.0379796 0.0706746 1.43065 0.176519 0.492929 0.19906 0.316595 -1.62223 1.58316 -0.620352 2.59159 -0.410443 -11.8754 2.35785 -3.46118 1.7156 -2.11737 3.30773 10.8001 0.408383 8.75818 -0.00812322 4.1389 -0.265295 1.36992 -0.0952243 -0.320254 -0.0898666 0.450534 46.2839 3.80852 15.779 1.32014 4.3056 1.31985 5.49693 50.6328 -32.8635 18.5674 -11.0392 -53.832 -11.1914 7.26367 -321.543 40.9479 -98.3027 15.9406 29.8168 14.1705 -26.9945 46.945 254.413 0.0578192 0.0990099 0.105173 -1.01298 0.106452 0.928875 0.983711 0.0455106 0.34279 0.151298 0.201706 4.27086 0.0703953 1.50867 0.643307 0.888708 -4.37687 -0.761411 -1.5745 -1.13455 -0.80186 -36.5705 -1.25758 -11.945 -0.796738 -7.4111 -7.53607 1.52481 -3.00761 2.74222 -2.00897 12.5523 0.388951 4.31301 0.12733 1.29564 0.135246 1.5259 138.17 1.5224 47.9056 0.525053 13.9114 0.554153 17.2243 136.61 16.0558 48.0307 5.65459 23.8596 5.65158 17.5793 -990.197 -27.6695 -325.944 -9.43951 -17.9277 -9.45527 -105.955 142.373 766.655 -0.00629821 -0.0170596 0.0217267 0.078604 -0.403234 0.17438 -0.107155 -0.0140528 -0.0352245 0.0189068 -0.0202206 -0.735879 0.0375939 -0.27151 0.239549 -0.174933 -0.904172 0.839951 -0.536077 0.44873 -0.497523 2.83775 -1.22289 0.930003 -1.8171 0.591609 28.5462 0.0749852 9.03913 0.16964 5.20337 -1.36732 -0.119741 -0.451818 -0.0400692 0.159901 -0.0398691 -0.14801 -23.8069 0.810106 -8.50364 0.274775 5.16021 0.310713 -3.20885 28.2209 -17.4337 14.3088 -4.88407 -9.28506 -5.55334 7.90663 76.8362 -21.6888 25.3483 -7.98091 -32.5252 -7.60137 8.28522 -15.5086 -103.097 -0.363202 -0.0406359 -1.97483 -0.941421 -1.16389 2.27514 -6.17936 0.0881061 -2.02749 -0.095155 -1.21477 -1.75285 -0.0676735 -0.232354 -0.507999 0.101179 82.1842 -0.383655 26.8736 -1.76864 15.0958 -33.9871 -2.56503 -11.0062 -1.9097 -6.64655 82.3953 0.896235 26.7894 0.130044 16.7629 -78.8497 0.738179 -26.0228 0.244755 -0.863379 0.268344 -8.4798 -56.7079 -1.46126 -11.3183 -0.488487 -10.9715 -0.472347 1.37615 -2565.12 3.99386 -845.882 -0.130032 32.0697 1.87069 -276.148 -920.248 -50.9192 -301.204 -14.0223 -37.7672 -15.2825 -96.7877 -894.343 -3001.3 -0.57282 0.0315507 -3.53776 -2.51115 1.41718 3.09333 -9.74571 0.0411764 -3.37437 0.202973 -2.17329 1.36096 0.131992 0.358697 0.480237 0.14967 147.227 -3.82081 47.8646 -3.79723 26.9267 -90.6574 2.06661 -29.8294 0.41593 -17.2455 -100.326 -3.85445 -31.4917 -0.924544 -17.2562 -124.357 0.332425 -42.5449 0.107099 1.64161 0.137847 -14.913 44.0294 2.8481 12.6332 0.961956 10.3694 0.954764 2.74491 -4595.21 72.3567 -1509.56 22.8943 70.5355 25.1404 -489.087 -2454.68 24.9861 -811.941 13.0257 -1.28217 10.4383 -266.318 -1410.5 -4434.93 0.343222 0.0369922 1.8672 0.877054 1.24757 -2.24174 5.83943 -0.0675193 1.99066 0.00762865 1.30748 1.59568 -0.0367675 0.930903 0.0167082 0.838834 -77.705 0.957807 -25.2572 1.87671 -13.9884 31.6633 0.657061 11.0872 0.374871 6.72395 -88.3195 -0.580386 -29.5109 0.85261 -17.4652 74.5121 -0.563674 25.2267 -0.179422 0.115846 -0.217459 8.65867 51.623 -0.791453 25.819 -0.265338 0.374082 -0.256101 14.2646 2425.32 -16.1582 796.623 -5.24679 -34.5763 -6.32472 258.108 857.328 16.1629 295.655 4.82487 9.83683 4.55392 104.827 845.144 2831.8 0.399408 -1.38558 0.488066 10.1312 9.29692 -7.48458 6.79535 0.410788 2.15377 0.526911 1.49788 -59.7677 -0.497916 -20.1474 -0.130835 -12.1162 -20.3112 16.4527 -6.73807 12.928 -3.29881 365.755 16.0038 124.921 8.01683 77.6474 -658.159 -9.85477 -211.509 -5.70149 -126.789 86.7099 3.50694 27.9717 1.24052 4.54161 1.17547 8.68815 -1933.59 -10.7967 -649.587 -3.74216 -3.33582 -3.69512 -219.889 633.951 -341.36 211.061 -116.498 -267.835 -111.955 69.9095 9903.34 338.581 3358.34 131.748 180.175 123.749 1156.88 983.496 -1164.11 -0.370998 0.867091 -0.554642 -6.56295 -9.9065 6.41017 -6.312 -0.482843 -2.22326 -0.646459 -1.30458 37.4025 -0.302399 12.2849 -0.44807 7.75519 23.0818 -4.29752 5.54098 -2.17097 2.49598 -236.935 -4.94206 -82.6709 -1.43144 -52.343 701.313 -2.26318 222.426 0.741838 131.852 -80.5422 -4.119 -27.8765 -1.35862 -5.55436 -1.4384 -10.0073 1210.04 -6.48593 399.536 -2.24923 -9.34222 -2.31893 130.51 -720.427 88.3019 -195.817 32.8012 43.8442 29.98 -36.9881 -6415.34 -121.403 -2207.06 -60.9469 -48.8119 -51.6683 -781.095 -913.54 -229.511 -0.186123 0.487754 -0.419871 -5.71291 -4.50723 5.24507 -3.16661 -0.200347 -1.04087 -0.0835778 -0.777191 21.0396 -0.0883875 7.2876 -0.0124424 4.21833 17.4733 -9.64043 5.1064 -5.87938 5.17517 -206.247 -14.8425 -70.6925 -12.1578 -42.0423 319.082 15.4558 103.711 7.49899 63.1683 -40.4065 -1.71011 -13.3514 -0.583517 -0.738608 -0.571683 -4.38029 680.667 -1.88598 232.88 -0.653879 -0.0874178 -0.594882 81.5731 -545.373 199.749 -167.209 56.9216 121.331 62.9042 -46.4072 -5584.42 -295.946 -1898.26 -114.514 -239.457 -106.63 -657.614 -458.306 49.5211 0.335575 0.277123 2.34967 -0.523345 -2.57055 -0.720756 5.70932 0.0436081 1.762 -0.0149626 1.02494 11.9539 0.155805 3.58349 0.00650292 2.0322 -97.7833 0.508264 -34.4045 0.330448 -20.6004 -18.8937 -3.66802 -6.08727 -2.21331 -3.60403 181.978 4.12691 59.8627 0.741171 34.9898 72.8519 0.381424 23.0968 0.113876 -0.0774679 0.118234 6.91064 386.729 3.37193 120.299 1.15278 0.243056 1.11337 34.3675 3052 -5.82953 1057 -1.49706 -1.2458 -2.36684 377.99 -511.575 -68.7785 -166.879 -24.4276 -41.7842 -23.3286 -53.3394 826.314 3520.86 0.255382 0.231111 1.6074 -0.73148 -0.132029 -1.04772 4.34496 -0.0158098 1.40634 0.035925 0.806713 9.9691 0.0823151 3.29275 0.0793518 1.8283 -66.8932 -1.22651 -23.7595 -0.712736 -14.2807 -26.4078 2.67441 -8.79524 1.71273 -5.63546 9.34675 -3.25804 4.00184 -2.096 1.60224 55.4425 -0.126531 18.1337 -0.055312 0.343517 -0.0333634 5.82628 322.518 1.78499 106.887 0.62751 1.79718 0.59921 35.3302 2087.86 28.7681 727.743 9.44126 18.6821 9.33517 263.062 -715.029 44.6874 -238.428 15.0718 28.3558 14.6718 -79.4018 628.849 2742.57 0.264356 0.239346 1.66775 -0.739241 -0.295253 -0.998288 4.49764 0.0107552 1.53419 0.0762033 0.901016 10.3243 0.144823 3.96612 0.340512 2.43988 -69.4046 -1.31828 -23.3374 -0.725753 -13.6135 -26.688 1.39096 -8.89879 0.710324 -5.90642 20.9019 -2.9866 7.793 -1.58689 4.52995 57.3906 0.0997319 19.4381 0.0222665 0.687488 0.0305081 6.68685 334.01 3.1335 122.689 1.0994 7.43288 1.14012 48.4284 2166.24 30.7995 727.721 9.53607 19.0975 9.70695 246.403 -722.615 21.4819 -241.143 8.94243 10.2344 7.62593 -80.589 650.946 2839.29 -0.0185979 -0.0130762 -0.166163 -0.129194 0.1755 0.178234 -0.316417 -0.154236 -0.0806233 -0.000879822 -0.0111391 -0.564051 0.56518 -0.17471 0.346308 0.00137083 6.91501 -5.6424 2.55447 -0.549636 1.73074 -4.66413 16.2147 -2.35568 11.5739 -1.15449 -12.4242 -18.2142 -4.68146 -7.80874 -2.17928 -4.03754 -1.31263 -1.13519 -0.460749 -0.0102453 -0.433054 -0.239184 -18.248 12.1891 -5.79763 4.21533 7.46427 4.21461 -1.75417 -215.83 117.071 -77.2762 40.0522 11.0386 40.3011 -29.2204 -126.288 292.056 -56.5928 98.4764 208.468 96.1779 -28.3823 -45.7953 -188.006 -0.034391 -0.0320411 -0.250401 0.521155 -0.140344 0.0724288 -0.585113 -0.0617379 -0.213972 -0.278426 -0.0885545 -1.38211 -0.0757645 -0.52922 -1.06276 -0.190291 10.4206 0.276598 3.65426 0.860519 2.14592 18.8147 3.00227 6.2569 1.84464 3.49348 9.9354 -0.942018 3.29122 -1.96141 2.23072 -7.46615 -0.526263 -2.65113 -0.173275 -2.37361 -0.185277 -0.994663 -44.7137 -1.63541 -16.3871 -0.561527 -22.9333 -0.596411 -6.47411 -325.247 -6.26123 -112.39 -2.3187 -18.5056 -2.18454 -40.0042 509.434 56.7503 169.702 20.1864 35.1218 19.9032 56.5065 -84.6838 -372.194 -0.0338486 -0.0315338 -0.24637 0.512781 -0.13821 0.07146 -0.575886 -0.0223783 -0.219869 0.0566688 -0.103612 -1.36023 0.0469554 -0.612696 0.435153 -0.325841 10.2529 0.288094 3.30637 0.0301836 1.82146 18.5123 1.69053 6.18147 1.20101 3.50137 9.7843 5.58942 3.74972 3.6302 2.58125 -7.3484 -0.191422 -2.68819 -0.0636237 0.477044 -0.0689266 -1.05551 -44.0058 1.01141 -18.1088 0.338339 9.37359 0.394943 -8.32138 -320.012 -6.4923 -104.566 -1.92777 -1.21839 -1.88256 -33.5226 501.248 33.0311 167.429 12.2307 23.4742 11.8583 56.0611 -83.3483 -366.319 -0.728858 0.535732 -2.94395 -3.44401 -1.49039 2.91498 -12.4005 -0.273825 -4.12238 -0.322058 -2.61596 23.1091 -0.120493 8.21383 0.18627 5.22448 122.515 -6.21092 41.2226 -6.18633 23.4226 -124.335 -16.9525 -44.1188 -11.5278 -27.539 105.51 7.07789 33.0592 4.02137 21.7669 -158.232 -2.35209 -52.6781 -0.80701 -2.84788 -0.799489 -17.5145 747.62 -2.57642 260.303 -0.871852 4.21617 -0.873698 94.195 -3823.91 123.289 -1285.15 37.7724 121.67 38.3829 -435.012 -3366.55 -322.902 -1171.47 -124.198 -220.143 -116.959 -423.101 -1794.73 -4096.03 0.583046 -0.405232 2.27496 2.55052 2.15792 -2.6335 9.91968 0.166554 3.48204 0.259893 2.22882 -17.4799 -0.0370132 -5.75905 0.132378 -3.59295 -94.6741 6.08724 -30.9285 4.61103 -17.2722 92.0785 12.8692 32.5436 8.78135 20.6221 -152.766 -3.13156 -48.8803 -2.22535 -29.9414 126.577 1.43501 43.7079 0.495882 2.2974 0.508218 15.6018 -565.506 -0.815193 -187.105 -0.258202 2.70478 -0.243989 -61.3026 2954.95 -122.067 973.826 -37.5894 -90.4947 -38.6078 317.386 2493.15 244.812 865.221 95.4385 167.439 89.4204 311.162 1435.68 3349.4 0.582475 -0.404823 2.27259 2.54756 2.15941 -2.6326 9.90998 0.222251 3.46018 0.251291 2.26173 -17.4623 0.0533422 -5.35223 0.0183219 -3.05271 -94.5755 6.03759 -31.7469 4.56094 -17.9561 91.9719 11.9831 32.3524 7.6513 20.3923 -152.872 -4.08718 -50.5183 -2.65361 -30.8216 126.453 1.9088 43.5081 0.664185 2.22415 0.663281 15.3997 -564.935 1.13359 -178.267 0.39517 0.24499 0.40147 -52.8218 2951.88 -121.039 990.513 -39.03 -89.4581 -39.108 334.216 2490.27 228.804 861.449 90.0402 147.031 84.6704 308.104 1434.28 3346.16 0.00344922 0.00960652 -0.0155342 -0.00690938 0.0845748 -0.0329706 0.0586834 0.0254144 0.0190979 0.0408592 0.00971922 0.414383 -0.157823 0.134622 -0.0903209 0.0752577 0.646467 -1.80647 0.178961 -2.28928 0.121595 -0.249442 3.09459 -0.075789 1.37585 -0.0615125 -5.98732 0.225378 -2.25526 0.244322 -1.50192 0.748811 0.216302 0.245799 0.0761573 0.348093 0.0706634 0.0794375 13.406 -3.40349 4.3945 -1.17723 -1.94446 -1.15409 1.41622 -20.1774 37.5574 -5.97899 12.8145 47.5978 12.317 -1.51935 -6.75398 55.8263 -2.12057 19.3487 24.8113 19.3356 -0.623944 8.49329 57.2848 -0.0199541 -0.0330049 -0.0417952 0.375042 -0.0726277 -0.328987 -0.339491 0.0478448 -0.11031 0.0771487 -0.0650887 -1.42369 0.0663794 -0.440298 0.205797 -0.257876 1.73934 -0.760532 0.715484 -1.52396 0.414696 13.5397 -1.61629 4.56161 -1.12299 2.76533 5.14154 1.89977 2.00827 -2.74245 1.32588 -4.33196 0.406384 -1.42049 0.134612 0.653325 0.135398 -0.458256 -46.0587 1.43028 -14.6188 0.488055 4.42635 0.491109 -4.39263 -54.2879 15.7406 -20.9554 5.78652 31.6102 5.20761 -8.80942 366.607 -27.3359 123.187 -9.79567 -18.9583 -9.3658 41.6755 -49.1347 -260.947 0.00700415 0.0116506 0.0145843 -0.130224 0.020183 0.115836 0.119166 0.0176364 0.042428 -0.0135706 0.0250871 0.502554 -0.0400744 0.182402 -0.247068 0.108544 -0.606939 -0.800321 -0.168634 -0.658196 -0.0666719 -4.70132 -0.928341 -1.63655 0.313043 -1.01123 -1.42882 -13.2976 -0.573541 -7.49549 -0.315454 1.52057 0.150247 0.530153 0.0495928 -0.114402 0.0467056 0.191313 16.2585 -0.863831 5.74225 -0.293132 -5.3244 -0.32324 2.12294 18.9437 16.6825 5.62623 4.77775 13.7306 5.78361 1.43774 -127.295 -17.3962 -43.724 -5.87738 5.19488 -5.612 -15.3698 17.2469 91.7998 0.201762 0.279189 1.10774 -1.96294 -1.36689 0.654425 3.43269 -0.0841645 1.11544 -0.0801992 0.683331 12.043 0.0748104 3.69668 0.172118 2.11797 -46.0995 -2.01062 -15.9292 -1.39857 -9.15466 -70.8659 6.12673 -24.0358 4.12167 -15.5483 96.7665 -4.50737 30.014 -2.64608 16.5755 43.8017 -0.709681 14.3635 -0.233603 -0.652286 -0.233451 4.62686 389.611 1.62514 123.061 0.546761 3.81577 0.519443 36.4429 1438.85 44.0743 492.271 15.9465 31.7555 14.9251 172.195 -1918.79 100.964 -647.654 31.3553 67.5289 32.0035 -221.402 496.815 2468.28 -0.199416 -0.27662 -1.08325 1.95386 1.21075 -0.597685 -3.39278 0.0780136 -1.1825 0.148135 -0.767872 -11.9322 -0.0814325 -3.99008 0.294159 -2.46928 45.0802 2.50023 15.4149 2.20454 8.71038 70.5382 -6.73414 24.4755 -4.32219 15.3111 -85.7132 7.4582 -26.9376 5.924 -15.738 -43.2924 0.657429 -14.8774 0.22085 1.23055 0.212512 -5.26626 -386.027 -1.76786 -128.99 -0.617789 6.24176 -0.611245 -43.2878 -1407.03 -54.2127 -478.013 -18.3165 -48.4675 -18.9283 -165.006 1909.92 -111.973 654.602 -35.2845 -71.1803 -36.257 230.101 -491.039 -2441.7 -0.182288 -0.254965 -0.94461 1.85464 0.378172 -0.221718 -3.10136 0.0742905 -1.09371 0.0766391 -0.716582 -10.9981 -0.0623987 -4.02832 -0.0396915 -2.65631 39.3107 2.286 12.2202 1.94265 6.42828 66.9559 -7.25484 23.2632 -5.0787 14.6884 -26.772 5.25738 -6.0045 3.65065 -2.99236 -39.5739 0.626292 -13.7082 0.205717 0.624892 0.210337 -4.90932 -355.806 -1.35644 -126.454 -0.475002 -0.950642 -0.46044 -47.3052 -1226.96 -49.475 -391.411 -17.2806 -42.6859 -17.0569 -119.201 1812.93 -121.859 621.912 -38.7013 -85.1833 -40.1808 218.857 -448.862 -2238.54 0.00247325 0.00723503 -0.0345529 -0.0683429 0.593137 -0.278394 0.0420788 -0.0161478 0.00859198 -0.0309247 -0.00201 0.312088 0.106312 0.0749178 0.0617313 0.0123589 1.43794 1.40195 0.526648 1.9065 0.405486 -2.46731 -2.4255 -0.800765 -0.910389 -0.539729 -41.9901 3.17712 -13.6503 1.23245 -8.37347 0.536933 -0.137288 0.132846 -0.0483888 -0.262703 -0.0450346 0.0131604 10.0966 2.29322 2.73874 0.791882 1.33409 0.772702 0.492389 -44.8809 -29.2414 -15.9747 -9.83385 -39.7531 -9.55755 -5.97141 -66.8058 -44.1178 -21.8978 -15.4224 -16.6726 -15.535 -7.06589 6.0901 42.1582 -0.00244903 -0.0071627 0.0341988 0.0676594 -0.587094 0.275536 -0.0416666 0.0248666 -0.0155887 0.0844915 -0.00818798 -0.308968 0.042993 -0.103572 0.362638 -0.0527103 -1.42321 -0.65391 -0.369222 -1.16721 -0.169259 2.44263 1.91523 0.811698 0.950101 0.509546 41.5622 0.680608 14.0683 1.56242 8.89009 -0.531674 0.211459 -0.191781 0.0700504 0.718387 0.0715892 -0.0737971 -9.99563 0.926967 -3.34552 0.315656 7.81864 0.32512 -1.12796 44.421 13.6756 12.6476 5.03402 24.3691 4.59915 2.83353 66.1377 34.9036 22.0208 12.1294 17.3871 12.1059 7.31247 -6.03044 -41.7406 0.00583251 0.0182455 -0.0937281 -0.172671 1.58258 -0.759684 0.0992318 0.00829575 0.0380875 -0.0178473 0.0223274 0.787029 -0.0240834 0.322316 -0.202436 0.211638 3.90057 -0.64152 1.54942 -0.34759 1.0541 -6.23375 1.18406 -2.14655 1.94822 -1.35284 -112.036 -3.27638 -37.6261 -2.74373 -23.3011 1.26622 0.0707519 0.464921 0.0236191 -0.150957 0.0232561 0.182902 25.4617 -0.518665 9.78345 -0.174714 -4.35933 -0.199831 4.11438 -121.744 13.1593 -45.8473 3.68606 7.00802 4.28126 -18.6498 -168.787 20.5263 -57.5529 7.77054 34.5627 7.4663 -20.0283 14.3619 103.113 -0.192221 -0.185406 -1.20297 0.798156 -0.543926 1.10628 -3.27036 0.0765245 -1.00681 -0.00724097 -0.536517 -7.99761 -0.0550848 -2.26243 -0.279277 -1.10447 50.0626 0.868791 17.6718 -0.197467 10.435 28.8149 -4.2539 10.177 -2.83924 6.17535 38.5062 -0.686295 12.6476 -0.22922 8.09421 -41.7304 0.644986 -13.2089 0.211638 -0.0901322 0.213001 -3.9326 -258.737 -1.19579 -77.572 -0.396195 -6.09216 -0.384431 -20.0413 -1562.55 -20.5077 -542.355 -6.39227 1.22639 -6.51779 -194.663 780.205 -72.8717 270.633 -22.1815 -48.457 -22.4543 97.2632 -473.322 -2100.03 -0.313807 -0.291285 -2.13125 0.852449 2.31051 0.405672 -5.33897 0.0609155 -1.67061 0.0883036 -0.989012 -12.5648 0.10174 -3.92508 0.320944 -2.34338 88.6935 0.457616 31.0584 -0.56024 18.6701 30.775 1.61691 9.81373 1.27516 5.96252 -163.568 5.08212 -53.9889 2.81057 -31.7348 -68.1262 0.508414 -21.7934 0.166629 0.704595 0.169141 -6.66816 -406.492 2.18215 -129.865 0.753134 6.814 0.709693 -39.6595 -2768.29 -13.8272 -955.667 -2.02004 6.55065 -4.07337 -339.725 833.277 33.3683 269.988 9.79136 26.0018 10.4774 84.8775 -772.712 -3392.78 -0.299677 -0.287706 -1.95514 0.933425 1.64827 0.452894 -5.09858 0.0644394 -1.66467 -0.0380195 -0.977468 -12.4104 0.109841 -4.44757 -0.0900431 -2.71117 81.3648 0.464435 27.1312 -0.119924 15.8591 33.6984 0.670518 10.8663 -0.0352875 6.79315 -116.687 -1.6028 -40.2846 -0.562567 -24.7291 -65.0588 0.538832 -21.4015 0.17178 -0.36791 0.195703 -6.94135 -401.497 2.35704 -140.578 0.804853 -2.04876 0.783738 -51.2888 -2539.54 -13.6133 -848.384 -3.28869 -2.18942 -4.36273 -284.176 912.432 16.6823 297.807 3.87979 2.63041 4.90268 95.1144 -737.921 -3269.79 0.00327223 0.00121494 0.0236931 -0.0176485 0.0234212 -0.0241404 0.0556723 0.0495978 0.0746332 0.110349 0.00548043 0.0524072 -0.209658 0.0811211 0.0436381 -0.0709732 -0.986005 0.0363478 0.180606 -0.536104 -0.00388866 -0.637144 -3.6235 -0.866158 -1.69188 -0.736744 -1.65806 -4.2921 -0.531405 -1.59517 -0.754009 0.710388 0.42202 0.713949 0.150226 0.939198 0.139779 0.557029 1.69546 -4.52182 1.93817 -1.56085 0.94163 -1.49808 1.56054 30.775 -0.70846 -0.318359 0.272629 11.212 -0.349644 -6.90024 -17.2516 -65.4942 -17.5571 -24.2993 -30.6018 -23.1647 -13.6558 8.05749 29.6896 0.0103378 0.0038428 0.0748479 -0.0557468 0.0739144 -0.0761834 0.175882 -0.0748029 0.0791165 -0.179252 0.0392743 0.165761 -0.0854176 0.0822599 -0.438951 0.0122607 -3.11485 0.0523692 -0.61708 0.633958 -0.325639 -2.01256 2.94162 -0.90513 1.58729 -0.790723 -5.23263 -0.619785 -1.12659 -0.549483 -0.910328 2.24429 -0.636009 0.922798 -0.21256 -1.52332 -0.212305 0.420753 5.36267 -1.84211 2.37059 -0.626428 -9.46578 -0.62292 1.17406 97.2203 -0.938498 23.7063 -0.504781 -13.012 -0.484143 2.32546 -54.493 52.8255 -22.4099 19.6115 28.4569 18.688 -10.0744 25.4556 93.8107 0.424147 0.0655038 3.19306 3.69806 -1.69507 -4.12851 7.21626 0.106816 2.33574 0.188542 1.34638 2.82555 -0.111967 0.942475 0.314443 0.562074 -132.882 3.90442 -40.6159 2.50678 -25.0155 133.507 -1.69731 45.2517 0.29071 26.6554 119.999 10.0443 40.6881 7.42361 23.8674 92.0807 0.921881 30.1175 0.302615 1.66685 0.302717 9.66166 91.4114 -2.41216 30.4937 -0.818932 6.80615 -0.884844 10.18 4147.48 -74.7927 1308.69 -22.1385 -44.5098 -22.4804 389.165 3614.89 -12.4976 1219.59 -8.73922 18.1923 -8.0125 416.112 1044.41 3561.26 0.489844 0.0508053 2.9601 1.60374 -0.541629 -2.61403 8.334 -0.0107054 2.83133 0.0453278 1.73673 2.19152 0.0832413 0.37092 -0.100247 0.159032 -123.187 -3.435 -38.8847 -1.47045 -21.7446 57.8979 -6.35564 19.5965 -4.20679 11.883 38.3436 -1.20007 12.8048 -0.86988 6.85141 106.343 -0.0758011 35.9207 -0.0417465 0.45831 -0.0225982 12.2853 70.8994 1.79745 15.8852 0.604265 -2.14327 0.603072 0.109643 3844.88 77.4545 1238.85 23.3911 37.6897 23.135 385.732 1567.67 -106.858 528.4 -38.3372 -70.3227 -36.4349 180.09 1206.18 4035.32 0.329676 0.047619 1.90019 0.824474 1.1437 -2.34797 5.60897 -0.0934358 1.98816 0.00448514 1.10718 2.05408 0.0409188 0.687618 -0.162936 0.0452128 -79.078 -4.13607 -24.9484 -1.5129 -14.0843 29.7651 1.07546 9.6117 0.502828 5.80213 -80.9659 -1.15818 -26.029 -0.931941 -16.4644 71.5714 -0.784562 24.8782 -0.272413 0.0870939 -0.252155 8.9905 66.4529 0.884514 22.2212 0.316716 -3.4965 0.313648 7.5668 2468.17 89.9014 794.986 29.2707 36.0334 28.8918 247.289 805.931 23.4573 263.294 3.86365 11.9625 5.75497 84.197 811.79 2757.77 -0.448135 -0.062226 -2.63169 -1.30762 -0.108822 2.49416 -7.62437 0.0169968 -2.70664 -0.219117 -1.72524 -2.68416 -0.114371 -1.49562 -0.568952 -1.18164 109.52 4.13246 34.2416 1.54242 18.8831 -47.2075 4.18261 -16.6704 1.83993 -10.2369 7.70388 1.37484 2.0208 -0.266817 1.00064 -97.2883 0.130621 -33.8522 0.0618034 -1.93051 0.0456024 -12.2349 -86.8371 -2.46933 -41.9151 -0.873451 -12.2941 -0.930479 -22.5714 -3418.31 -91.3038 -1094.56 -28.8789 -38.4004 -28.5959 -336.33 -1278.21 69.0857 -443.33 24.4605 28.6353 23.6893 -159.055 -1103.48 -3740.87 0.0197064 0.0333729 0.0371959 -0.351968 0.0449883 0.321898 0.335275 -0.031783 0.114318 -0.0512622 0.0643615 1.43956 0.165506 0.449265 -0.000278296 0.249473 -1.54794 1.62107 -0.67643 1.66 -0.356864 -12.7067 2.13841 -4.40008 1.68609 -2.72645 -3.18487 11.3176 -1.50503 5.39206 -1.07289 4.27817 -0.269756 1.44861 -0.0951965 -0.433151 -0.088698 0.498396 46.5722 3.57099 14.8693 1.23512 0.00637782 1.20301 4.52525 48.314 -33.656 19.4751 -11.374 -34.452 -10.4982 8.64946 -344.052 36.8738 -117.759 12.4241 29.2035 12.0505 -41.3031 48.5246 260.134 0.00840217 0.0234622 -0.0372783 -0.0283038 0.257249 -0.104218 0.142951 -0.0386678 0.0473195 -0.105658 0.029688 1.01206 -0.0633236 0.328373 -0.422124 0.19614 1.55136 0.818571 0.501562 1.36528 0.305281 -1.02182 -2.32659 -0.346639 -1.20778 -0.214457 -18.2115 0.165313 -5.67575 -0.055577 -3.34118 1.82408 -0.328677 0.605542 -0.108534 -0.897563 -0.111205 0.200812 32.7418 -1.36477 10.7238 -0.465347 -9.09558 -0.479446 3.45398 -48.4209 -17.108 -15.8484 -6.35389 -28.4979 -5.81489 -5.09844 -27.6673 -42.136 -9.33975 -14.6978 -21.9007 -14.5336 -3.18667 20.6894 139.734 -0.0208211 -0.0352449 -0.0392591 0.372082 -0.049149 -0.339876 -0.354241 0.0185661 -0.132971 -0.021523 -0.0772882 -1.52031 -0.0419683 -0.571153 -0.245059 -0.335881 1.6338 -0.777575 0.455023 -0.22876 0.173376 13.4328 -1.07984 4.6526 0.107073 2.87393 3.47942 -12.9221 1.11195 -7.01768 0.55688 -4.52017 0.157289 -1.63422 0.052128 -0.186183 0.054657 -0.630072 -49.1847 -0.906634 -17.7888 -0.310648 -5.29846 -0.356218 -6.85746 -50.9939 16.1004 -15.1676 4.66417 4.66595 4.74002 -3.88906 363.713 -17.6669 124.507 -6.09075 3.23521 -5.77859 43.6756 -51.2695 -274.8 -0.464091 0.0378674 -2.50376 -1.65829 -0.897883 2.71853 -7.89584 -0.0645285 -2.52536 -0.0685925 -1.50374 1.63343 -0.0987468 0.989055 0.246246 0.77065 104.196 -1.10981 34.4219 -2.26666 19.5906 -59.8675 -6.20024 -19.9057 -2.38406 -12.1103 63.564 3.39139 20.8829 2.13312 13.6864 -100.752 -0.563394 -32.6956 -0.186627 -0.652395 -0.191045 -10.292 52.8444 -2.12817 27.209 -0.715223 5.32504 -0.710891 15.4944 -3252.15 18.0352 -1079.73 10.1 41.165 6.85878 -357.167 -1621 -120.055 -539.922 -40.4403 -48.8393 -39.1152 -179.386 -1142.77 -3554.71 0.404016 -0.0323303 2.16312 1.37978 1.2961 -2.61705 6.87376 0.0224642 2.19045 0.105989 1.37856 -1.39459 -0.0732252 -0.643586 -0.00586178 -0.316736 -90.0198 1.83304 -30.5864 2.31524 -17.4016 49.8127 4.80776 17.3928 1.47339 10.8372 -91.7554 -1.22812 -30.4251 -1.43838 -18.9357 87.7103 0.203691 28.3951 0.0703817 0.961597 0.0748476 8.91588 -45.1172 -1.58066 -18.8986 -0.539825 -0.138419 -0.514139 -8.73193 2809.68 -33.7722 950.473 -15.0867 -42.9921 -12.0853 325.763 1348.75 93.553 464.229 32.2822 31.4258 30.5589 163.994 994.844 3096.55 -0.549954 0.0713144 -3.08462 -2.23427 0.0548566 2.95514 -9.35668 -0.148519 -3.12661 -0.252403 -1.88567 3.07619 0.042163 0.574279 -0.262724 0.311964 128.369 -4.64944 42.551 -4.28335 24.3226 -80.6613 -2.1111 -26.6218 0.0599374 -16.341 -3.88347 -5.46619 -0.25454 -4.74566 0.590271 -119.393 -1.28056 -39.8848 -0.441218 -2.22878 -0.434812 -13.3372 99.52 0.912337 23.4544 0.313154 -5.63992 0.316114 1.43712 -4006.63 90.514 -1333.21 34.019 81.7363 30.2215 -442.874 -2184.02 -49.0672 -723.884 -12.9121 -6.73895 -13.9552 -238.185 -1354.2 -4129.84 +6 -0.250285 -0.251407 -1.58621 1.00606 0.542972 0.745062 -4.44988 -0.103329 -1.6651 -0.00105809 -1.16653 -10.846 -0.256584 -4.19959 -0.151131 -3.16795 59.2849 0.670055 19.4689 1.34064 10.6477 37.8987 -0.425871 13.3439 -0.883175 7.57182 -38.8966 -1.56935 -12.9834 -1.30737 -8.76041 -59.3367 -0.98608 -21.4264 -0.356793 -0.0753151 -0.352105 -8.26101 -350.933 -5.58221 -129.634 -1.97282 -3.34798 -1.93852 -51.5729 -1661.83 -18.6515 -549.619 -8.65126 -29.7597 -7.03756 -179.632 1070.74 -4.93753 370.57 -2.35074 -12.3052 -1.85397 132.697 -703.308 -2927.6 0.261416 0.261948 1.66952 -1.01836 -0.83067 -0.655978 4.64778 -0.0418907 1.54329 -0.13583 0.962226 11.3008 0.105292 3.7329 -0.15586 2.29511 -62.3986 -2.36766 -20.8716 -2.36003 -11.2674 -38.3619 2.96764 -12.4334 1.40366 -7.48506 59.5063 1.60355 19.3668 0.574856 11.8747 61.9756 -0.301869 20.6382 -0.0553743 -1.13864 -0.117733 6.87957 365.648 2.32072 121.204 0.855866 -3.27032 0.712782 40.0919 1749.11 50.6975 585.591 15.9286 49.0568 17.0239 196.372 -1083.83 52.7745 -354.879 16.4037 22.0557 16.6477 -114.091 734.587 3055.63 -0.291553 -0.284292 -1.94713 0.985983 1.8913 0.431428 -5.18359 0.028036 -1.62141 0.0761628 -0.930799 -12.2647 -0.148898 -3.62267 -0.148287 -1.83462 72.774 2.70655 24.7044 2.66863 13.906 37.1423 -2.4907 12.5102 -1.55102 8.41001 -135.486 0.446816 -43.3608 -0.218398 -24.6488 -69.1203 0.170576 -22.1302 -0.00279108 0.600282 0.052887 -6.79258 -396.836 -3.26557 -122.297 -1.14935 -3.29813 -1.0837 -34.1479 -2039.95 -58.1033 -689.73 -18.6846 -55.6473 -19.7419 -235.561 1049.37 -43.8906 352.488 -13.9282 -24.9705 -14.7541 119.195 -819.272 -3381.11 -0.00419946 -0.00315011 -0.0309044 0.0452059 -0.0219264 0.0196781 -0.0746634 -0.209801 -0.0673353 -0.211407 -0.0517671 -0.1359 -0.24997 -0.120527 -0.208369 -0.0949297 1.15506 0.54325 0.0704136 0.887496 -0.0175417 1.70292 3.60027 0.531545 2.4355 0.408527 1.57073 1.35025 -0.219322 1.49734 -0.0680406 -0.995595 -1.86619 -0.709732 -0.61288 -1.88044 -0.645879 -0.482025 -4.39717 -5.3926 -3.08909 -1.75619 -4.49576 -1.83143 -2.0817 -32.3777 -10.2714 -4.93569 -3.64614 -16.6768 -3.32268 2.16457 48.1123 67.9503 15.3694 21.4508 46.0676 22.76 4.78943 -11.8006 -45.4798 0.233153 0.114753 1.98174 1.87371 -1.60887 -2.367 4.14529 0.363139 1.41149 0.454616 0.787807 4.95057 0.602537 1.66506 1.05367 0.936882 -74.0678 2.31783 -24.4859 3.5759 -16.281 70.5834 3.34168 23.1858 8.18214 13.319 115.254 0.555625 39.284 5.35156 23.0653 55.2752 3.29107 18.7185 1.24048 4.10277 1.16684 6.43633 160.18 13.0188 53.7387 4.49583 22.7685 4.46746 18.141 2076.22 -35.6563 689.704 -9.0135 -60.9449 -10.8722 228.93 1994.17 68.6846 658.777 23.3816 162.176 22.9738 215.729 655.168 2319.99 -0.0208956 -0.0156893 -0.154068 0.22534 -0.108595 0.0970994 -0.371508 0.088062 -0.0736746 0.0495357 -0.0329442 -0.676854 0.323854 -0.161763 0.229358 -0.0901663 5.7583 -0.138197 2.24654 0.170783 1.1585 8.48863 1.93951 2.24864 0.826484 0.966554 7.77938 -2.37914 2.65929 -1.35842 1.09499 -4.95386 0.777202 -1.20798 0.298006 0.434851 0.280031 -0.09172 -21.9003 6.98277 -5.92603 2.45051 4.94191 2.32276 -1.02921 -161.413 1.98717 -60.0283 0.677435 -3.64865 0.494364 -24.1801 239.827 37.2218 69.0603 12.0484 16.5367 12.3179 15.7331 -58.7173 -226.349 0.603197 -0.674631 1.56467 2.37423 2.78549 -1.69672 10.7244 0.354375 4.07638 0.298128 2.7226 -29.1044 -0.57501 -9.33985 -0.14163 -5.17617 -58.4795 1.32354 -18.1708 1.37818 -9.68274 89.4381 0.312143 31.7889 4.30392 20.8392 -199.543 -2.10543 -66.5589 0.664211 -40.6211 143.004 3.313 52.2022 1.23563 2.80909 1.25386 20.48 -941.701 -12.5309 -306.244 -4.2649 -3.29115 -4.13947 -97.0506 1639.26 -18.6872 522.836 -4.46739 -21.1124 -5.45526 158.613 2526.87 13.1569 880.137 -1.6348 91.2825 4.54225 319.207 1695 2689.98 0.796976 -0.897208 2.114 3.25755 2.69335 -1.78153 14.1697 0.790477 5.08849 0.511437 3.18402 -38.7067 -0.614298 -13.1756 -0.344803 -8.10487 -79.011 5.42697 -24.946 3.12269 -12.7726 122.713 -1.96508 43.6535 4.43923 28.5893 -192.942 -2.28612 -66.2341 0.532123 -41.2938 188.944 7.24206 66.3283 2.63311 4.75636 2.58045 24.4203 -1252.39 -13.4204 -423.553 -4.63377 -7.75161 -4.59784 -145.081 2214.78 -93.2474 713.792 -28.1705 -52.083 -29.5935 222.558 3466.98 -27.0275 1208.3 -14.1547 97.6325 -8.87473 438.407 2239.53 3534.21 -0.918865 1.06713 -2.51252 -3.95099 -2.33683 1.85642 -16.3367 -0.960382 -5.81012 -0.660624 -3.62686 46.0371 0.707509 16.0417 0.294164 9.87118 93.9055 -6.66733 28.6679 -4.03751 14.8903 -148.835 2.42987 -52.6299 -5.62861 -34.3888 167.403 4.764 57.341 0.937202 36.4868 -217.841 -8.78533 -75.9693 -3.21937 -6.11468 -3.13625 -27.6126 1489.57 15.4631 511.766 5.40212 6.71875 5.27675 180.799 -2632.3 114.887 -830.024 32.8988 67.9965 35.6896 -246.072 -4205.01 33.6562 -1459.55 17.6227 -123.019 11.342 -525.646 -2582.04 -3963.25 0.00846667 0.0152702 0.0136799 -0.136764 -0.0173547 0.139148 0.150531 0.160424 0.0787122 0.129795 0.0567698 0.658773 0.220382 0.281812 0.147203 0.203538 -0.511287 -2.61676 -0.316591 -2.2678 -0.174971 -5.15196 -2.03962 -1.68654 -0.333577 -0.780681 1.24323 -3.11768 -0.265605 -3.15296 -0.166767 2.00725 1.42839 0.923809 0.469123 1.15606 0.48689 0.474501 21.3152 4.75667 8.45046 1.55198 3.18061 1.59685 3.68886 14.332 48.9537 7.51862 15.7433 42.4202 16.1204 4.21695 -145.557 -38.8358 -47.9752 -11.9895 -6.87155 -12.9463 -15.719 23.7916 122.101 0.0574061 0.104864 0.0639576 -0.87724 0.0519274 0.894308 1.02064 0.0684189 0.326824 -0.049709 0.198132 4.52394 0.172971 1.41496 -0.360046 0.862549 -2.39042 -0.492743 -0.929569 0.736564 -0.590029 -33.0459 0.637788 -10.9601 1.75165 -6.49741 -3.7199 -0.546571 -0.595488 1.8098 -0.36268 13.6096 0.623706 4.42471 0.245134 -0.426777 0.225947 1.40435 146.376 3.75092 46.808 1.29894 -7.72971 1.25908 14.3186 67.0067 9.45531 24.8627 1.34631 -13.5748 1.74428 10.0764 -933.639 9.32389 -310.404 3.43134 29.2174 3.12839 -102.892 161.313 832.401 -0.0144348 -0.0369906 0.0482739 0.210045 -1.10279 0.496968 -0.256641 0.0464147 -0.0603939 0.0395943 -0.0102124 -1.59582 0.228426 -0.426229 0.215034 -0.174792 -1.80424 -0.388608 -0.607431 0.0595951 -0.741893 7.91246 -1.30052 2.62563 -0.184007 1.72944 78.9999 -0.287545 26.1933 -0.408886 15.5538 -3.42216 0.408715 -0.918925 0.151143 0.348177 0.142889 -0.156197 -51.6343 4.9203 -14.9391 1.72026 4.62548 1.62221 -3.4584 50.5753 7.44868 17.0057 2.38181 -0.970454 2.24574 5.80309 223.549 -23.8518 74.3481 -8.25372 -2.56188 -7.65823 24.7018 -40.5623 -245.524 -0.335575 -0.277123 -2.34967 0.523345 2.57055 0.720756 -5.96627 0.233671 -2.03571 0.16853 -1.26127 -11.9554 0.105566 -4.46738 0.234505 -2.75782 87.8191 3.82188 29.288 1.71509 16.9007 19.7146 0.945221 6.06737 0.614719 3.7882 -184.146 -2.09671 -60.994 -4.00881 -36.7141 -79.5569 1.98672 -26.9784 0.674167 1.4098 0.690841 -9.23803 -386.83 2.22475 -139.404 0.708824 4.96143 0.778649 -53.279 -2461.69 -80.5018 -822.537 -27.441 -39.0223 -26.1304 -275.023 556.992 19.4076 176.305 6.25705 13.8305 6.67714 52.5074 -942.976 -3720.84 -0.255382 -0.231111 -1.6074 0.73148 0.132029 1.04772 -4.54051 0.150207 -1.43361 0.0152492 -0.774766 -9.9704 -0.0162742 -3.11602 -0.152358 -1.63137 60.0768 4.4386 19.9991 2.32533 11.2239 27.5551 -3.14489 9.30656 -2.50059 5.9345 -9.45809 0.683765 -4.03333 0.306732 -2.21368 -60.5452 1.26639 -19.5035 0.372801 0.0683086 0.445508 -6.03531 -322.602 -0.394731 -103.108 -0.188799 -3.36734 -0.0602774 -31.5591 -1684.03 -89.1583 -562.009 -28.3381 -48.224 -29.2785 -187.554 778.508 -56.9923 261.984 -17.6008 -43.9512 -18.3571 88.9021 -717.632 -2900.58 -0.264356 -0.239346 -1.66775 0.739241 0.295253 0.998288 -4.70005 0.267163 -1.47168 0.0299592 -0.844635 -10.3257 0.232943 -2.98416 -0.148872 -1.75721 62.3322 5.03048 20.6071 2.80611 11.4523 27.8474 -0.0495108 9.67729 0.498778 5.62514 -21.1509 0.536433 -9.21046 0.116886 -5.39589 -62.6726 2.30367 -20.0794 0.722564 0.196712 0.779918 -6.12682 -334.097 4.97948 -101.543 1.66401 -3.29501 1.66996 -27.268 -1747.25 -100.452 -580.439 -31.6514 -57.3876 -32.8881 -191.886 786.767 1.33341 269.886 0.212413 12.5759 -0.18631 95.134 -742.848 -3002.89 -1.16867 2.14308 -2.70167 -14.2602 -13.3922 10.1907 -20.7781 -1.50844 -7.13582 -0.985299 -4.84036 92.4554 0.235221 30.7515 0.0392308 17.6968 100.975 -25.8744 36.9136 -15.9633 23.8239 -537.187 -23.0381 -179.727 -20.2064 -108.95 959.374 4.96094 319.062 2.94945 191.792 -277.064 -13.7247 -94.3658 -4.39 -9.0667 -4.62173 -32.8318 2991.48 5.47897 996.172 1.98304 1.59624 1.89839 331.432 -2830.47 473.09 -1006.27 155.533 290.299 156.127 -376.998 -15177 -477.637 -5075.28 -154.681 -441.96 -159.476 -1702.49 -3283.99 -2361.53 -0.479096 0.434864 -0.935409 -0.956134 2.62313 -2.01101 -8.51798 -1.30593 -3.05938 -0.485267 -1.96625 18.7606 0.506684 6.53157 0.459504 3.85493 34.961 -10.1091 11.9075 -4.74339 6.94033 -36.0179 5.56683 -11.7754 -9.8842 -8.18551 -187.912 3.15467 -59.4511 -0.903843 -32.8 -113.583 -11.7385 -39.8769 -4.2788 -4.44001 -4.17801 -14.6062 607.016 11.0117 208.429 3.92421 10.064 3.65952 73.5119 -980.003 185.299 -332.087 53.7832 85.8669 57.0011 -115.026 -1017.6 101.922 -335.111 48.1025 -190.285 34.5167 -110.143 -1346.28 -2480.78 0.347931 -0.118281 1.75811 0.0731329 -2.46808 -0.226712 6.18595 1.21976 2.06866 0.537911 1.11275 -5.1028 -0.300207 -2.19246 0.0186648 -1.44867 -65.7096 3.84622 -24.1815 -0.634911 -15.5363 2.75494 -14.9047 3.41991 -0.0457113 4.44604 176.804 -7.49795 59.6901 -2.26453 36.6665 82.4863 10.9371 27.5983 4.13331 4.87345 3.85114 9.27703 -165.106 -6.49801 -65.663 -2.41267 0.361217 -2.35946 -28.979 1841.93 -65.0822 657.82 -18.1633 17.0813 -19.2967 248.189 77.8347 -280.508 73.0821 -106.459 -0.546255 -97.7133 55.7603 977.697 2475.02 0.361827 -0.00853265 1.98162 1.14554 1.34873 -2.51155 6.43302 -0.0232077 2.18396 -0.0533364 1.45936 -0.368109 -0.106899 0.480367 -0.389608 0.724783 -74.0634 1.26946 -26.5706 1.34907 -15.6367 43.1527 3.64891 14.4673 0.359524 8.47483 -96.6181 0.0189128 -31.726 -0.295961 -18.6774 85.7808 -0.108696 28.9911 -0.108044 -0.378859 -0.0318261 9.87726 -11.9105 -2.30748 9.0366 -0.745832 -8.40708 -0.729116 11.5109 2076.09 -16.0653 728.646 -7.22669 -19.3313 -6.34288 267.49 1219.18 72.2392 408.26 22.085 11.7015 22.9622 137.169 1016.75 2964.14 -0.500196 0.0195375 -2.8101 -1.81351 -0.265064 2.76042 -8.89312 -0.351863 -2.87182 -0.385803 -1.65826 0.842874 -0.215548 0.288072 -0.50425 0.401784 105.028 -5.30508 37.1212 -4.239 22.0006 -68.3154 -2.24258 -21.6371 -1.2904 -12.3362 18.9882 -1.2362 6.31326 -1.65448 5.28252 -118.585 -3.26287 -38.768 -1.09049 -3.56137 -1.08109 -12.4249 27.272 -4.64581 9.24828 -1.6235 -10.8702 -1.51686 3.03902 -2944.06 88.2794 -1022.85 30.7419 70.8788 30.4591 -369.387 -1930.1 -47.7982 -622.471 -15.8887 -32.1092 -15.124 -193.27 -1405.57 -4071.29 -0.51245 0.024489 -2.89873 -1.90096 -0.107255 2.79729 -9.11098 -0.203202 -2.74727 -0.178543 -1.67343 1.05649 0.0276294 0.888846 0.00602585 0.686051 108.34 -4.2376 38.9473 -3.13675 22.749 -71.6097 0.45584 -22.8789 1.80984 -13.5849 7.68337 1.38575 3.23332 0.907465 2.56774 -121.49 -1.94464 -37.9852 -0.550647 -1.72213 -0.622171 -10.9785 34.1837 0.600613 22.9764 0.2916 0.138552 0.197683 15.3948 -3036.92 67.9883 -1067.36 26.9484 50.0174 24.4232 -392.728 -2023.17 2.75893 -656.225 3.36865 25.908 1.93089 -206.433 -1440 -4155.78 0.560251 -0.0553856 3.7437 4.85501 -1.37184 -4.91596 9.96085 0.939143 3.10947 0.354432 1.83225 -2.3894 0.504554 -0.714731 0.217851 -0.413248 -139.921 13.6881 -46.1251 5.99483 -29.0351 182.89 1.39465 60.3155 0.427633 35.7101 98.2735 1.27532 32.4167 1.09028 19.1491 132.822 8.49978 42.4702 2.78198 3.2983 2.74026 12.9777 -77.3114 10.8731 -24.0191 3.52189 4.67979 3.54746 -6.84828 3922.18 -241.33 1300.46 -68.9191 -100.921 -79.3758 428.408 5167.14 41.1503 1711.46 18.9115 28.948 11.5675 562.289 1574.32 4445.88 -0.0360896 -0.0020797 -0.24611 0.0827894 -0.295451 0.297885 -0.641647 -0.154242 -0.279363 0.150563 -0.212822 -0.0897208 -0.247725 -0.0865255 0.766864 -0.267236 9.19837 -0.835126 2.22587 -0.730479 1.36725 3.11871 -1.51342 1.02908 -0.162727 0.00335399 21.1651 0.0656529 6.31759 1.11252 3.24931 -8.556 -1.38089 -3.43861 -0.548582 1.32895 -0.494164 -1.52868 -2.903 -5.34398 -2.18941 -1.87118 16.541 -1.77345 -1.52874 -257.843 14.6554 -70.4229 3.39387 12.9206 5.02771 -13.3675 88.1121 -28.2517 29.1949 -10.8177 -2.70872 -9.2371 9.78793 -101.413 -305.643 -0.0501477 -0.00333565 -0.340536 0.113684 -0.404516 0.408698 -0.891589 0.0634267 -0.220226 0.115382 -0.0718341 -0.143904 0.34217 0.12149 0.477575 0.206918 12.7275 -0.95589 4.38776 -0.213587 2.90711 4.28251 0.835039 1.1756 0.536359 1.14982 28.9781 -2.1387 9.38048 -1.43403 6.43732 -11.8888 0.550311 -3.28499 0.248585 1.0125 0.219852 -0.631788 -4.65616 7.38018 2.10256 2.62007 10.3004 2.41234 3.12673 -356.77 16.5473 -121.883 5.37187 2.98103 5.52109 -42.0659 120.993 16.0766 35.6161 7.23488 10.5916 5.93473 8.75845 -140.917 -426.221 -0.202902 -0.282242 -1.12185 2.00025 1.62641 -0.795847 -3.60744 0.119797 -1.18712 0.111066 -0.770555 -12.1763 0.17358 -4.34347 0.182733 -2.92731 41.9293 0.710656 14.5376 0.633472 8.50106 75.35 -0.409154 24.3171 0.377635 14.4296 -116.51 1.91555 -36.9791 3.50196 -21.1326 -48.1032 1.01021 -15.9232 0.349706 0.933909 0.315732 -5.22339 -393.975 3.69087 -137.526 1.23414 3.84289 1.15718 -49.8935 -1175.33 -17.6157 -403.074 -8.36708 -15.1666 -7.01907 -141.838 2128.85 -1.57524 695.081 -1.47547 15.7208 -1.75268 221.717 -570.16 -2640.75 0.195504 0.274425 1.03942 -1.97408 -1.08651 0.606403 3.47592 -0.149377 1.06988 -0.172414 0.610236 11.839 -0.169356 3.72961 -0.51588 2.211 -38.8483 -2.60335 -13.4783 -1.57772 -7.51347 -74.3641 2.28764 -24.7204 0.225218 -15.0672 77.8335 -2.53197 24.3984 -3.73847 13.2966 46.3495 -1.27516 14.6852 -0.39254 -1.48122 -0.395397 4.3977 383.063 -3.60123 123.071 -1.17788 -11.0318 -1.14061 38.0823 1088.97 52.6669 373.624 16.1892 32.5677 17.8004 132.046 -2100.99 37.0371 -699.575 13.2699 -4.25336 13.8896 -232.511 549.373 2552.9 0.175798 0.248637 0.889396 -1.84841 -0.185775 0.172008 3.12555 -0.092808 0.88204 -0.0821057 0.466625 10.7265 -0.0747228 3.0612 -0.179569 1.57206 -33.2413 -1.86925 -11.9305 -1.35223 -6.63433 -69.6301 4.76438 -23.2097 2.121 -14.0384 13.3083 -2.05609 1.81303 -2.01624 -0.701718 41.6775 -0.777603 12.4938 -0.230295 -0.683595 -0.236172 3.23715 347.067 -1.56482 104.648 -0.53298 -3.78639 -0.457886 27.5445 931.797 38.3688 327.126 11.9685 27.9087 13.2871 120.019 -1967.24 84.0722 -656.227 27.7047 31.9949 28.4282 -218.868 493.997 2301.96 -0.00865298 -0.0241852 0.0388484 0.0243192 -0.246474 0.0988793 -0.153844 -0.119768 -0.060584 -0.12363 -0.0420913 -1.04338 -0.195364 -0.387466 -0.21159 -0.248246 -1.45196 2.88357 -0.450502 2.47072 -0.216032 0.916113 -2.78915 0.294772 -3.05648 0.140857 17.6565 -0.048649 6.26205 -0.00314926 3.99047 -2.05142 -1.06703 -0.767587 -0.341185 -1.1013 -0.365769 -0.310811 -33.7596 -4.21869 -12.1141 -1.36271 -4.57259 -1.42381 -4.60185 40.7005 -53.7367 12.9691 -17.4944 -46.0565 -17.9287 3.9546 25.8827 -52.4596 8.43434 -17.0806 -57.4646 -17.6192 2.67083 -24.3151 -154.036 0.0232197 0.0391125 0.0435294 -0.417672 0.0715606 0.37738 0.412828 0.0673512 0.144394 0.00923078 0.0869526 1.68736 0.177965 0.591921 -0.120111 0.36522 -1.62692 -0.575921 -0.486788 0.175858 -0.0931193 -15.7339 0.654253 -5.27718 1.90291 -3.34082 -5.12635 -0.323112 -1.33404 -0.30702 -0.64748 5.50484 0.604991 1.89816 0.227883 0.0881728 0.224828 0.675831 54.5962 3.84621 18.8427 1.32811 -2.57719 1.34932 6.72062 45.6046 10.9308 14.1955 2.38017 -3.1572 3.23553 4.11785 -444.525 11.0427 -148.898 4.28018 34.0442 3.44925 -50.1562 65.248 325.431 -0.000679693 -0.00115133 -0.00128907 0.0121424 -0.00145497 -0.0111377 -0.0120844 -0.0678996 -0.0156578 -0.0405648 -0.0121985 -0.0496697 -0.277082 -0.0261828 -0.187709 -0.0225591 0.0481792 0.370605 0.0658647 -0.211164 0.051553 0.457408 -1.02904 0.394923 -1.02693 0.272683 0.104229 5.88192 0.163397 2.99101 0.174945 -0.161139 -0.603785 -0.157181 -0.22707 -0.360785 -0.214405 -0.124871 -1.60711 -5.97706 -0.743593 -2.08242 -4.0494 -2.00131 -0.390807 -1.35053 -6.93068 -1.38184 -1.89566 3.94231 -2.02222 -1.10513 12.923 -19.3448 8.87753 -6.38171 -19.2901 -6.25226 6.02929 -1.90996 -9.54797 0.394173 -0.138451 1.83309 1.53296 1.86771 -2.46769 7.0081 -0.0343422 2.36401 0.116045 1.62718 -5.97296 -0.197597 -1.57158 0.195939 -0.427823 -68.5121 1.57368 -24.0089 2.01242 -13.1254 57.7472 4.05388 18.0726 2.02799 10.7218 -133.796 0.618846 -44.497 1.49933 -26.5298 93.4492 -0.198951 31.4477 -0.112582 1.1354 -0.043322 10.6218 -193.261 -4.28846 -55.4028 -1.39346 4.17806 -1.35509 -12.5594 1920.48 -22.3244 663.377 -6.06985 -32.1683 -7.41172 236.714 1631.52 81.0545 522.083 24.8368 44.7946 27.8247 159.886 1107.64 2788.8 0.66947 -0.29025 3.34489 3.21832 0.27265 -3.23185 11.9027 0.317438 3.91338 0.129675 2.38597 -12.5217 -0.0512119 -4.20202 -0.270513 -2.79442 -125.016 5.74384 -42.5064 3.95461 -23.5529 121.235 2.99768 38.0929 1.23096 22.626 -19.5317 -0.725363 -7.61774 -2.62179 -6.01584 158.716 3.00252 52.5073 0.934457 1.32906 0.968385 17.141 -405.152 -1.15954 -135.719 -0.417164 -5.93671 -0.446072 -45.5576 3504.36 -94.4122 1186.13 -30.8256 -63.9774 -32.2193 407.239 3425.23 66.3268 1098.91 17.9156 37.0352 22.0709 337.994 1881.23 4548.69 0.53011 -0.182826 2.48732 2.16926 1.46123 -2.75686 9.42496 0.408154 3.08785 0.275359 1.85955 -7.88734 0.229549 -2.98885 0.198214 -1.95441 -92.9637 5.60953 -30.8697 4.43093 -16.8146 81.7169 3.967 24.9352 3.0674 14.9428 -104.677 0.789675 -35.432 0.707066 -22.5067 125.677 3.77135 41.4802 1.3137 2.58744 1.2699 13.4835 -255.202 4.91695 -92.8661 1.70152 4.21161 1.649 -36.2214 2605.89 -95.2163 868.219 -28.4504 -75.4232 -31.5114 289.419 2308.73 81.3684 726.754 25.6508 67.1103 27.0203 213.751 1489.62 3762.06 0.000131263 0.000393682 -0.00192774 -0.00370046 0.0327867 -0.0154909 0.00233376 0.0768853 0.00340563 0.0892257 0.000807777 0.016984 0.133832 0.0151723 0.162346 -0.0114908 0.0720495 -2.2775 -0.0485579 -2.01641 -0.109503 -0.139398 2.22521 -0.0436125 2.96056 0.0427126 -2.34873 -0.951605 -1.75101 -1.04817 -1.46345 0.0311194 0.683517 0.0337489 0.219207 0.793218 0.235931 0.0259791 0.549532 2.88692 0.38842 0.931168 3.50204 0.977656 0.262289 -2.01964 42.5534 0.681632 13.6935 37.6761 14.206 1.13462 -3.93837 41.9009 -1.26002 13.6801 55.7467 14.0595 -0.384477 0.368854 2.42805 0.00466817 0.0147563 -0.0763539 -0.138861 1.28266 -0.616297 0.0829967 0.0335247 0.0241916 -0.0287732 0.00674361 0.636604 0.111309 0.200277 -0.231139 0.094883 2.85373 -0.470746 1.00399 0.41998 0.710737 -5.23094 -0.743856 -1.72181 1.99422 -1.13216 -91.8856 -0.0219077 -30.6164 -1.51705 -18.6536 1.10671 0.299282 0.338607 0.114964 -0.254554 0.11171 0.0928461 20.5979 2.4038 6.6119 0.829462 -4.98066 0.828185 2.04852 -79.9939 8.50202 -27.7055 1.60442 -8.07493 2.03481 -9.87835 -147.788 -14.4363 -48.888 -5.02878 36.9639 -5.13869 -16.0632 13.1177 88.9257 0.00292829 0.00893709 -0.0446223 -0.0840303 0.755626 -0.359119 0.0520629 -0.0337222 0.00878556 -0.0290824 -0.00232627 0.385557 -0.175336 0.0947031 -0.174209 0.0328585 1.66776 0.311163 0.616971 -0.0808196 0.484966 -3.16545 1.19446 -1.08392 0.106224 -0.748774 -54.1304 1.62268 -17.9119 0.955033 -10.8735 0.69423 -0.298988 0.155603 -0.111648 -0.257761 -0.103749 0.000186713 12.4751 -3.78042 3.43083 -1.31863 -3.75467 -1.24085 0.655641 -46.7496 -5.98732 -16.7563 -1.75264 1.37792 -1.75539 -6.38142 -89.4327 22.2403 -30.3749 7.58306 1.63913 7.11966 -10.5217 8.2286 54.6933 -0.431454 -0.184386 -2.94875 -0.799211 2.09534 1.92697 -7.67094 0.543179 -2.8588 0.398401 -1.82039 -7.95464 0.435022 -3.24613 0.268628 -1.9286 110.21 6.94964 33.7487 3.31558 17.9636 -30.1065 3.58741 -10.0364 3.47585 -5.30867 -150.103 1.38596 -49.5661 -1.8165 -30.01 -102.288 4.71226 -36.833 1.56058 3.42802 1.61856 -14.1303 -257.38 9.34883 -98.658 3.0705 5.72994 3.1715 -41.3476 -3089.33 -141.267 -976.067 -47.4853 -70.7091 -44.3436 -290.511 -850.593 65.1196 -283.758 22.1083 62.0289 22.7221 -94.7338 -1212.4 -4197.85 -0.320998 -0.172689 -1.97371 -0.157096 -0.241476 1.78266 -5.70711 0.36632 -1.89128 0.171314 -1.17541 -7.45003 0.201421 -2.22353 0.069971 -1.41869 73.7674 6.81569 22.8688 3.28352 12.0185 -5.91785 -0.572947 -2.46393 0.797761 -1.97518 17.2985 1.22501 5.98208 -0.112254 3.09214 -76.1011 3.16986 -25.3086 0.977494 1.43839 1.05029 -8.42932 -241.053 4.31213 -74.7834 1.38357 1.44888 1.39672 -21.3901 -2067.8 -134.996 -658.541 -44.2996 -67.2171 -43.4129 -200.059 -167.196 -11.2731 -65.0272 -4.00514 14.3499 -3.91428 -28.0938 -902.015 -3244.21 0.297367 0.159178 1.82498 0.117018 0.49513 -1.8058 5.28696 -0.331762 1.70469 -0.0727188 1.00126 6.86714 -0.0933281 1.80157 0.22425 1.09605 -68.2089 -6.43468 -20.973 -3.19478 -11.0443 4.4081 1.28836 2.35384 -1.14279 2.1858 -35.4694 -1.41326 -10.2293 -0.471003 -5.99512 70.4987 -2.86902 23.0245 -0.885773 -0.568135 -0.966142 7.35091 222.193 -1.98306 63.583 -0.635544 4.89292 -0.642145 14.1775 1911.99 127.301 605.695 41.3516 65.1174 40.6022 181.447 124.541 24.6251 58.2036 7.21644 -21.021 6.91691 30.5258 835.61 3002.66 -0.0409525 -0.0369925 -0.303115 0.615454 -0.184212 0.0991945 -0.728105 -0.192354 -0.290551 -0.257589 -0.157116 -1.5959 -0.242751 -0.731247 -0.416684 -0.533098 11.329 1.00887 3.72822 1.26162 2.04639 23.1844 3.50293 7.9244 2.85728 4.63536 13.1963 1.27645 3.71664 0.32493 2.36079 -9.70888 -1.72101 -3.66678 -0.542676 -2.30066 -0.603982 -1.51206 -51.6369 -5.24328 -21.5188 -1.70561 -9.00109 -1.80557 -10.0312 -317.566 -20.0247 -105.175 -6.81702 -24.4759 -6.82074 -34.6211 655.022 67.8649 222.199 21.8659 56.466 22.5326 76.6613 -115.078 -464.899 -0.0445545 -0.0403034 -0.330463 0.670892 -0.199083 0.105698 -0.792146 -0.0866344 -0.299505 0.0275023 -0.112176 -1.73874 -0.211389 -0.664408 0.311375 -0.282739 12.3511 0.277554 4.02534 -0.388075 1.95651 25.2727 -1.25016 8.78637 -0.207061 4.89298 14.2616 -0.00205996 4.84268 0.882536 2.97744 -10.5628 -0.782167 -3.84171 -0.296228 0.232753 -0.294395 -1.50289 -56.2585 -4.56741 -20.5912 -1.59032 6.70245 -1.60279 -8.13644 -346.217 -6.46385 -113.931 -1.29079 6.27168 -1.88047 -37.0367 714.025 -21.4905 245.005 -7.86969 -1.01287 -7.27546 86.4232 -125.2 -505.984 -0.0814902 -0.0573504 -0.721889 -0.549585 0.781476 0.758162 -1.44884 -0.315499 -0.449788 -0.153816 -0.2238 -2.47417 -0.91491 -0.810903 -0.398371 -0.424938 26.9807 -0.993156 9.52068 -1.31085 6.45344 -20.703 -7.55904 -7.89914 -6.24191 -4.82942 -55.9822 -8.76641 -18.7581 -5.09309 -10.9103 -19.3194 -2.82665 -6.15525 -1.03883 -1.38883 -0.971656 -1.8407 -80.054 -19.746 -26.3988 -6.82949 -8.61319 -6.66614 -8.58944 -756.304 15.7699 -262.473 5.04246 22.3547 5.4279 -94.1399 -584.918 -144.06 -213.917 -47.7675 -119.933 -46.9356 -84.0478 -228.99 -869.654 0.464321 -0.309318 1.78498 1.93669 2.26836 -2.34126 8.25528 -0.380548 3.16508 -0.195394 2.22401 -13.3444 -0.180615 -3.78577 -0.218114 -1.79199 -66.7139 -1.15113 -21.165 0.140834 -11.6532 72.9556 7.48079 25.1433 4.87243 14.7984 -162.497 0.315464 -53.6355 0.124692 -32.1684 110.08 -3.25767 40.4256 -1.23214 -1.61471 -1.12002 16.0073 -431.77 -3.95444 -129.702 -1.1704 -4.81312 -1.34316 -33.882 1870.08 28.4097 604.597 5.5081 2.66428 8.6831 188.773 2061.2 146.838 703.109 52.239 100.108 51.7506 245.22 1304.76 2786.57 -0.596364 0.394403 -2.31277 -2.5673 -2.10784 2.57921 -10.6029 -0.0145601 -3.63025 -0.239275 -2.30241 17.015 -0.188923 5.6777 -0.251843 3.61659 86.44 -2.80188 28.9265 -3.06861 16.1398 -96.711 -8.06134 -34.1106 -6.41992 -19.9503 150.998 0.337586 50.9542 0.0369795 31.3326 -141.384 -0.290319 -48.0555 0.0972575 -2.28411 -0.0397902 -16.6563 550.537 -4.00063 183.726 -1.39109 -5.29439 -1.32081 61.2816 -2423.03 43.4226 -811.459 18.3402 50.4826 15.3154 -271.923 -2732.35 -159.706 -946.749 -58.3737 -131.969 -55.6626 -339.65 -1675.8 -3588.83 0.788053 -0.591215 3.25624 3.90603 1.05072 -3.06766 14.011 -0.0491071 4.65226 0.152875 2.94758 -25.5058 0.174342 -9.08313 -0.125801 -5.9332 -121.702 3.41191 -40.8477 3.98266 -23.022 147.141 11.8412 50.952 8.10549 29.3916 -75.2699 3.44476 -25.8107 2.59357 -17.9017 186.829 -0.223946 62.2142 -0.372018 1.56652 -0.14002 20.7561 -825.263 3.6489 -287.751 1.24058 -2.9205 1.29329 -104.379 3411.47 -51.1766 1144.75 -23.9295 -64.7647 -18.3313 385.349 4157.15 235.005 1422.62 84.1551 169.478 81.9075 499.041 2214.45 4503.6 0.0503226 0.087056 0.083504 -0.859185 0.095706 0.804172 0.894699 0.144313 0.320003 0.162091 0.187104 3.7557 0.19663 1.37889 0.288693 0.853586 -3.12097 -2.52292 -0.899338 -2.25243 -0.232031 -32.3658 -2.04954 -10.7727 -0.233372 -6.52262 -6.85604 -3.22826 -2.28132 -0.0192613 -0.980088 11.9303 1.29647 4.17659 0.4059 1.45418 0.442557 1.52491 121.519 4.25789 43.2641 1.37037 6.25775 1.43848 16.2536 87.4849 47.4698 26.5872 16.107 42.3402 16.0521 7.1543 -914.423 -41.237 -304.734 -14.2227 -8.09307 -13.7506 -101.486 141.408 713.093 -0.00913302 -0.0250216 0.0352437 0.0855059 -0.492349 0.211969 -0.162378 -0.052377 -0.0567392 0.0274852 -0.0199935 -1.07946 -0.163455 -0.363938 0.245418 -0.139628 -1.31724 0.541091 -0.373725 -0.487153 -0.287154 3.22104 1.04075 1.04586 -1.46285 0.604637 35.2702 0.0474446 12.4232 0.247798 7.8164 -2.16523 -0.468076 -0.746114 -0.181572 0.241929 -0.17338 -0.264197 -34.927 -3.53055 -11.7365 -1.2223 5.28507 -1.21434 -3.9825 36.9239 -9.97547 11.1121 -1.76979 9.20826 -2.38543 2.89214 91.0032 19.8647 29.8329 6.95455 -27.185 6.90775 9.62605 -25.6641 -160.858 0.0126857 0.0221111 0.0242037 -0.217904 -0.0154395 0.210935 0.225543 -0.0666335 0.0659308 -0.0593239 0.0412777 0.9539 -0.281936 0.286814 -0.30047 0.175452 -0.904616 0.398255 -0.354564 0.0538987 -0.25959 -8.20853 -1.38218 -2.59163 -1.25061 -1.52963 1.10603 5.66707 0.239454 4.05637 -0.0484293 3.00749 -0.588925 0.921853 -0.228864 -0.524027 -0.206055 0.25091 30.8643 -6.07736 9.62084 -2.12959 -6.47358 -1.9925 2.76553 25.3576 -7.34887 9.46091 -2.1132 -0.935421 -2.1443 3.89347 -231.913 -26.7015 -74.6392 -10.007 -24.4932 -9.41821 -23.1125 35.6473 180.326 +7 -0.0728875 -0.126811 -0.123262 1.23998 -0.0986532 -1.15469 -1.28106 -0.073445 -0.469906 -0.150303 -0.277916 -5.49637 -0.14635 -2.0596 -0.630249 -1.22194 4.71099 0.724329 1.70869 0.624379 0.752059 44.2893 1.67115 14.5359 0.950459 8.85373 7.23322 -8.99893 3.1683 -7.36103 1.83044 -16.8868 -0.658862 -6.01131 -0.211953 -1.34216 -0.224544 -2.25763 -178.672 -3.18931 -64.516 -1.01645 -13.7325 -1.11464 -24.856 -135.038 -14.1189 -47.7356 -4.68177 -12.1438 -5.22322 -17.834 1186.43 31.8778 391.72 10.8571 19.4189 10.7256 127.973 -197.866 -1026.12 -0.0181298 -0.0318021 -0.0405433 0.312265 0.0872446 -0.308994 -0.318647 0.113966 -0.113098 0.10004 -0.062153 -1.3784 0.270655 -0.487609 0.220319 -0.268298 1.54953 -1.66528 0.632694 -1.63033 0.306706 11.1534 0.148315 3.62731 0.089497 2.34239 -6.39674 -12.1352 -1.9039 -7.40579 -1.22928 -4.20037 0.998187 -1.46197 0.359082 0.873839 0.334343 -0.530038 -44.8078 5.86106 -15.5531 2.05117 4.75607 1.90403 -5.60741 -44.4165 31.7317 -17.0517 10.7718 31.0852 10.843 -7.18477 298.779 3.1607 98.0526 0.911331 2.21399 0.75256 31.5521 -49.2167 -256.104 -0.00695581 -0.0173894 0.0158253 0.139807 -0.615248 0.271209 -0.122254 0.044624 -0.0344478 -0.0026726 -0.00349707 -0.753709 0.123794 -0.264977 -0.1428 -0.124341 -0.604829 -0.850999 -0.454107 -0.256108 -0.599904 4.99358 0.333698 1.66616 1.70679 1.09743 45.1098 -1.13404 15.1276 -0.736889 9.18155 -1.61154 0.39087 -0.482311 0.136381 -0.0255203 0.139428 -0.127129 -24.501 2.68037 -8.46875 0.876739 -3.10484 0.879125 -3.0459 17.3371 16.2979 10.6143 4.8402 4.92135 5.03527 6.68438 133.769 6.18867 44.6528 2.55784 30.757 2.31032 14.9416 -18.8828 -115.624 -0.339881 -0.0428196 -1.94933 -0.884298 -1.13273 2.38493 -5.9737 0.297082 -2.11512 0.0546203 -1.3158 -1.85593 0.255466 -1.00026 0.0768028 -0.723453 74.502 4.45681 24.9843 1.8911 13.9054 -31.5851 -3.15399 -9.85034 -1.83706 -5.53373 83.0513 1.41163 26.8387 1.11827 16.1322 -78.7446 2.5481 -27.3626 0.860248 0.380631 0.837447 -9.84696 -60.3311 5.53036 -28.3903 1.78513 1.63942 1.80069 -14.9803 -2135.56 -89.5518 -715.973 -30.2306 -39.4926 -29.4196 -240.517 -846.108 -57.7764 -270.141 -17.6386 -34.5513 -18.2992 -81.9461 -922.668 -2948.89 -0.494377 -0.0413029 -2.97289 -1.65861 0.502837 2.65176 -8.68909 0.167102 -2.72783 0.0794836 -1.73628 -1.79019 0.0533562 0.0519469 0.435265 0.0311289 113.621 3.57529 38.5065 1.3091 21.4252 -59.2417 -0.839082 -19.7479 0.00583992 -11.2323 -36.8678 1.60248 -11.982 1.14885 -6.55775 -114.539 1.37736 -36.7359 0.550862 0.553958 0.468566 -11.2979 -58.1941 1.15055 -5.34968 0.452151 9.40872 0.304852 7.72859 -3256.89 -75.0081 -1099.62 -24.0481 -30.1323 -23.567 -374.35 -1586.98 -17.7043 -529.406 -4.53155 -3.16592 -5.61273 -176.674 -1342.08 -4219.11 0.446698 0.0541518 2.6047 1.32608 0.213905 -2.5189 7.85109 -0.174504 2.69098 0.15569 1.62587 2.3471 -0.0624776 1.22918 0.517523 0.616284 -99.5496 -4.30325 -32.766 -1.60155 -18.0289 47.3646 0.658468 15.3089 1.04648 8.4217 -15.6834 -1.82402 -5.13007 -0.4893 -3.43745 103.492 -1.4512 35.1811 -0.546718 1.49879 -0.535169 12.2015 76.2977 -1.34643 35.128 -0.502917 11.2471 -0.551887 18.3619 2853.53 88.0912 944.871 29.1886 35.0873 28.5978 309.549 1268.82 13.9336 414.7 2.78286 21.3035 4.45775 132.72 1212.64 3868.55 -0.0231309 -0.0201095 -0.168471 0.302739 -0.10115 0.0743657 -0.406545 0.104914 -0.172481 0.295344 -0.0812249 -0.871605 0.189531 -0.443234 1.12709 -0.219214 6.43884 -0.3689 2.10541 -0.425793 1.18094 10.8131 -3.12039 3.58171 -2.17897 2.08779 7.41631 4.94123 2.03355 4.23898 1.22978 -5.35903 0.917711 -2.11295 0.298825 2.58869 0.323382 -0.921481 -28.3335 4.10462 -12.7583 1.30897 24.4139 1.44848 -6.49171 -184.566 6.67067 -60.8487 2.47309 7.84682 2.68955 -19.7487 289.665 -55.2302 96.2232 -18.1551 -38.317 -18.4916 31.7613 -62.793 -258.247 0.141544 0.0857766 1.24461 1.07777 -1.14932 -1.4258 2.48775 0.546647 0.861956 0.139363 0.487401 3.71781 0.869881 1.25287 0.119383 0.730699 -47.5681 6.63249 -16.4225 2.56556 -11.0723 38.4955 -0.828875 12.7991 -0.518451 7.54129 84.2679 21.2727 28.2025 10.2867 16.322 32.7932 4.82998 11.2292 1.68175 1.26609 1.64253 3.94287 120.856 18.8636 40.5997 6.52604 2.6373 6.32232 13.7493 1363.51 -123.945 466.125 -42.1481 -46.8851 -42.0359 162.775 1031.23 -13.0357 343.418 -5.12762 -7.13393 -4.99047 114.023 384.245 1455.5 0.0114541 0.00995559 0.083173 -0.149494 0.050303 -0.0373006 0.201315 0.0807671 0.0801476 -0.0845686 0.0278421 0.431505 0.163904 0.181153 -0.611626 0.0461554 -3.17881 -0.166794 -1.04943 0.247969 -0.634295 -5.33958 -0.166511 -1.93469 -1.14898 -1.26861 -3.6882 -6.15992 -1.19368 -3.841 -0.970838 2.65371 0.711886 1.00005 0.256141 -0.739833 0.250093 0.408069 14.027 3.55343 5.48668 1.1775 -13.249 1.1637 2.37392 91.1187 3.37443 30.2318 1.10304 -4.59546 1.20473 9.90768 -143.038 -3.21879 -50.4805 -1.96027 -20.8142 -1.2019 -18.6999 31.0941 127.872 0.265737 0.299805 1.72049 -1.43642 -2.1582 0.171682 4.67055 -0.286333 1.6589 -0.298825 1.07017 12.9945 -0.371023 4.64929 -0.548818 2.84905 -65.7557 -4.23922 -22.3024 -3.01435 -12.2039 -51.3054 0.331362 -17.4124 1.14581 -11.3256 158.238 -10.0552 52.0448 -6.52563 31.1342 61.5666 -2.4673 21.4391 -0.790356 -2.54836 -0.798256 7.73602 422.414 -7.99881 147.76 -2.60379 -11.7186 -2.60172 53.8817 1884.85 84.8791 636.72 29.8204 60.5638 29.0152 218.07 -1374.38 3.56272 -464.02 1.62875 17.6307 0.970197 -158.654 721.39 3197.07 -0.258285 -0.295473 -1.62888 1.45555 1.73223 -0.0940883 -4.53958 0.258524 -1.4602 0.243315 -0.901441 -12.8067 0.329537 -3.70536 0.306425 -2.05713 62.2546 3.3813 20.9462 2.24271 11.2619 51.9889 -2.83759 17.9021 -2.38836 10.9863 -127.006 -1.96078 -41.9412 -1.96644 -24.6344 -59.8401 2.22429 -19.5005 0.718063 2.06272 0.713984 -6.18504 -416.309 7.10035 -126.625 2.33643 6.46813 2.27074 -33.9291 -1784.49 -68.2786 -599.592 -24.9421 -45.6604 -23.6815 -202.991 1392.69 -48.2896 474.806 -15.9772 -39.7834 -15.804 165.349 -701.161 -3121.05 0.188396 0.218075 1.12066 -1.24159 0.252288 -0.6655 3.31123 -0.174997 1.09763 -0.101301 0.68075 9.452 -0.193287 3.25228 -0.0241208 2.07747 -42.8306 -3.07383 -13.9372 -2.17617 -6.98456 -44.3468 2.35736 -14.5825 2.37077 -8.66017 -18.4976 -3.04162 -7.32988 -1.52945 -4.78718 43.6482 -1.50314 14.51 -0.470189 -0.835145 -0.489516 4.81668 307.258 -4.15841 104.671 -1.35465 -0.395378 -1.41841 36.491 1227.72 61.2599 403.464 21.7585 43.5144 21.0319 130.955 -1187.97 40.0641 -392.724 12.6856 39.8911 13.4118 -128.799 511.436 2285.08 0.0185979 0.0130762 0.166163 0.129194 -0.1755 -0.178234 0.326875 -0.41209 0.148701 0.0721953 0.0841829 0.566762 -0.572718 0.269283 0.547318 0.145799 -6.35063 -2.73436 -1.81534 -0.556846 -1.20133 4.61449 12.6465 1.06239 6.97615 0.45974 12.8676 19.4567 4.46485 14.8787 2.48617 4.30882 -3.61799 1.78694 -1.1671 0.639884 -1.21457 0.82318 18.4239 -12.4098 7.88584 -3.96097 11.8688 -4.25814 3.78802 182.037 52.6262 55.0232 18.2896 10.927 17.9125 14.5645 123.614 226.063 32.7391 73.8184 124.841 74.7118 5.308 50.4875 197.287 0.034391 0.0320411 0.250401 -0.521155 0.140344 -0.0724288 0.604451 -0.137093 0.163595 -0.156058 0.0532284 1.38875 -0.293356 0.279934 -0.326058 0.0518401 -9.57013 0.623614 -3.30427 0.962891 -1.86933 -18.6144 0.235386 -6.08316 0.609502 -3.43513 -10.29 6.30299 -3.75345 3.52539 -2.38591 7.9678 -1.19843 2.32557 -0.4149 -1.36137 -0.37824 0.556053 45.1446 -6.35299 11.09 -2.19798 -7.04746 -1.99992 1.02098 274.322 -11.3539 93.7839 -3.90878 -17.9696 -4.01292 32.8034 -498.648 3.34928 -164.169 0.722117 9.85746 1.07542 -53.3909 93.3605 391.132 0.0338486 0.0315338 0.24637 -0.512781 0.13821 -0.07146 0.594918 0.074676 0.178121 0.0575554 0.078824 1.36677 0.157373 0.416459 0.0459059 0.240044 -9.41608 -0.285914 -3.09256 -0.0538626 -1.68834 -18.3153 -0.162808 -5.97487 -0.491512 -3.41272 -10.1335 -6.38653 -3.64991 -4.30888 -2.26148 7.84214 0.662485 2.43922 0.234023 0.515688 0.227951 0.700159 44.4299 3.41491 13.9691 1.12336 1.01326 1.07239 4.11118 269.907 6.01777 89.2449 1.61538 1.45326 1.79453 29.3181 -490.635 -3.74826 -161.343 -2.63468 -9.78886 -1.96195 -52.3704 91.8881 384.957 -0.361827 0.00853265 -1.98162 -1.14554 -1.34873 2.51155 -6.35942 -0.0691955 -2.2309 -0.204104 -1.40238 0.36983 0.0774651 -0.39072 -0.176665 -0.466746 75.7361 -2.2045 26.0502 -1.79319 14.8895 -40.9158 -3.55096 -12.7548 -0.573466 -7.57007 98.8882 -0.0954743 32.4987 0.556347 19.5118 -83.8291 -0.674769 -28.9467 -0.208326 -1.89944 -0.236418 -10.3172 12.0222 1.67997 -7.12973 0.510509 -3.82362 0.518858 -9.84578 -2170.93 37.6706 -740.293 16.0033 30.857 13.8025 -258.448 -1096.06 -65.294 -349.848 -20.2592 -12.5 -20.9402 -106.252 -982.245 -2958.16 0.500196 -0.0195375 2.8101 1.81351 0.265064 -2.76042 8.79137 0.141491 2.67905 0.206082 1.53587 -0.846815 -0.0382852 -0.990589 -0.140276 -0.977984 -107.4 1.74904 -37.7074 1.71941 -21.8193 64.7742 1.88259 20.9246 -1.07887 12.2678 -19.4344 -6.07349 -6.42639 -3.11364 -5.22645 115.887 1.3356 36.4574 0.387446 1.95727 0.433178 10.7323 -27.5276 -0.832421 -24.5306 -0.339236 -3.0514 -0.249095 -18.571 3078.55 -27.1039 1064.43 -12.6551 -28.0215 -10.777 380.666 1735.19 36.5942 566.926 11.1385 -15.6917 11.7946 181.299 1357.87 4063.5 0.51245 -0.024489 2.89873 1.90096 0.107255 -2.79729 9.00674 0.339291 2.95123 0.344612 1.75845 -1.06143 0.18083 -0.0984713 0.251367 -0.0329781 -110.787 5.13594 -38.4605 3.62828 -22.1402 67.8977 1.61554 21.4255 -0.389319 12.7622 -7.8639 6.17048 -3.07068 4.74239 -2.53214 118.726 3.07611 39.1657 1.04699 3.17824 1.01835 12.8141 -34.5041 3.91545 -5.9734 1.35742 5.4332 1.27692 1.84676 3175.65 -91.6268 1089.67 -33.8261 -64.3467 -31.6407 384.772 1818.86 31.9683 585.189 8.45129 -3.20474 9.66358 180.865 1391.14 4148.07 0.594257 -1.25418 0.578171 5.59825 11.3027 -4.99288 10.4446 0.83751 3.74794 0.925998 2.25793 -54.3597 -0.110343 -17.3915 -0.347704 -10.5703 -22.0973 4.52458 -7.2608 3.99345 -3.9692 199.956 15.1185 69.198 11.7294 44.018 -828.713 0.271804 -272.55 -2.14264 -163.245 137.679 7.46949 48.2792 2.46981 8.31134 2.62849 17.6473 -1767.08 -2.56618 -573.529 -0.975729 -8.26771 -0.821329 -180.68 633.405 -85.1627 209.499 -27.4529 -75.3184 -28.4803 68.6334 5356.47 279.178 1832.31 91.6802 220.511 95.9898 642.322 1613.22 707.259 -0.697063 1.04073 -3.03908 -7.74789 -4.67353 7.1785 -12.2515 -1.32899 -3.89121 -1.21255 -1.96016 45.1084 -0.393861 15.5009 -0.447143 10.3506 116.151 -17.9859 38.6689 -12.4937 24.1564 -276.736 4.33162 -93.2324 2.39103 -58.2605 342.662 15.569 112.471 9.99951 68.2935 -161.498 -11.8075 -52.1925 -4.13082 -10.8596 -3.9611 -16.2838 1466.35 -8.39043 499.093 -2.859 -9.08247 -2.68125 173.31 -3329.41 336.869 -1110.83 119.506 233.519 113.217 -372.362 -7413.28 64.6549 -2490.59 19.7076 27.4248 18.5753 -843.397 -1892.3 -2270.33 0.38209 -0.536202 1.18845 3.84363 0.716822 -2.8087 6.71555 0.85812 2.26726 0.326045 1.53786 -23.2406 -0.222935 -7.91725 -0.602 -4.63558 -45.4217 9.01806 -12.772 3.58756 -8.85444 137.285 8.02454 49.1349 12.6289 30.9268 -52.5571 -8.40876 -16.1358 -6.31537 -10.5601 88.5235 7.61151 29.7893 2.67508 2.97696 2.66433 10.0665 -755.487 -4.90609 -255.644 -1.67592 -13.3594 -1.72428 -87.7607 1301.99 -169.659 389.494 -49.0442 -66.5117 -52.5607 100.547 3677.63 149.611 1287.05 57.7986 233.115 54.6027 470.471 1037.25 1359.16 0.487026 -0.0687638 2.62043 1.85216 0.840156 -2.8396 8.55989 0.0314621 3.06386 0.0283092 2.07012 -2.98043 0.0974329 -0.548031 0.0779111 0.0112971 -100.151 1.221 -31.9096 1.30345 -16.6743 66.1548 -5.06062 23.0786 -3.21078 14.3453 -61.6 -2.24485 -20.5077 -1.57338 -12.5479 112.835 0.366245 39.499 0.100963 0.391167 0.104503 14.41 -96.8854 2.10193 -22.6574 0.704263 1.64829 0.790815 -1.07333 2870.76 -17.4397 930.431 -10.1373 -20.399 -7.11673 292.969 1772.17 -87.3401 609.512 -29.4792 -53.6889 -29.3657 215.555 1322.12 3790.01 0.487131 -0.0687919 2.62107 1.85276 0.83922 -2.8398 8.56174 -0.220297 2.88051 -0.0546816 1.7372 -2.98165 -0.189337 -1.62091 -0.0405357 -1.34967 -100.175 -1.75482 -31.346 -0.172484 -16.4823 66.1761 -2.078 22.2634 -1.85076 13.7041 -61.5313 -2.73556 -20.8723 -1.32472 -13.947 112.86 -1.84618 37.8905 -0.629565 -0.338119 -0.647115 12.7823 -96.925 -4.11281 -45.9126 -1.38712 -0.918643 -1.34089 -24.5832 2871.46 39.4284 919.739 10.7551 7.8066 12.436 281.946 1772.74 -34.073 595.018 -11.7481 -29.3994 -11.78 200.927 1322.4 3790.78 0.48575 -0.0684244 2.61267 1.84492 0.851501 -2.8371 8.53746 -0.00207953 2.99436 0.021354 1.91135 -2.96572 0.0766573 -0.661962 -0.0417671 -0.414127 -99.8541 1.25262 -31.1981 1.63599 -16.2243 65.8964 -2.42094 22.6963 -1.19034 13.8213 -62.4317 3.75404 -20.6111 2.36137 -12.634 112.54 0.071248 38.8553 0.0321524 0.329672 -0.0583875 13.852 -96.4072 1.65174 -25.0732 0.585089 -0.945115 0.396549 -3.48152 2862.26 -18.0615 915.885 -9.24805 -26.7672 -6.90366 279.91 1765.25 -40.2103 601.914 -14.4761 -17.6204 -13.6015 209.499 1318.65 3780.61 -0.000450205 -0.00126696 0.00578123 0.0120147 -0.100617 0.0466088 -0.00791272 -0.0434049 -0.00712644 -0.0994716 -0.0111569 -0.0549139 -0.10921 -0.0366344 -0.456226 -0.0609497 -0.220954 0.686763 0.0636261 0.808899 0.137379 0.429138 -1.87471 0.142093 -1.29815 0.13106 7.37723 -3.71199 3.02713 -2.90338 2.23046 -0.104305 -0.381522 -0.07425 -0.12161 -0.874281 -0.131804 -0.0505911 -1.7851 -2.36693 -0.992556 -0.752146 -9.88784 -0.820608 -0.597057 6.33352 -13.1108 -0.508444 -4.68108 -15.4478 -4.47876 -1.94715 11.4958 -33.4604 3.81783 -10.8786 -23.1598 -11.3595 1.26447 -1.22216 -7.9571 -0.00676085 -0.0209955 0.10739 0.199718 -1.82084 0.873837 -0.118828 0.0513279 -0.0269696 0.0717215 -0.00146328 -0.910008 0.155357 -0.212539 0.263354 -0.0521108 -4.10437 -1.40381 -1.27967 -1.31477 -0.836504 7.13345 0.155355 2.35527 0.107288 1.44074 133.504 -3.37549 44.4826 -1.41887 27.5021 -1.56637 0.449819 -0.411559 0.157864 0.628306 0.144052 -0.0634304 -29.5818 3.36388 -7.8977 1.1694 5.69501 1.06838 -1.30071 117.649 27.0678 37.5949 9.18192 25.3095 9.04302 11.5516 191.093 3.1019 63.3431 0.880863 2.30982 1.10774 20.7961 -18.3535 -126.085 -0.00369213 -0.0105951 0.0496323 0.100513 -0.858623 0.400918 -0.0648924 -0.0285715 -0.0229452 0.00419088 -0.0091374 -0.459225 -0.0854237 -0.17418 0.118014 -0.0963175 -1.89691 0.688349 -0.714492 0.178748 -0.536254 3.59009 -0.0912981 1.25935 -1.83224 0.770776 62.9539 4.00649 20.8172 3.06367 12.6674 -0.855403 -0.251764 -0.296964 -0.0877544 0.0357497 -0.0872846 -0.107709 -14.9281 -1.85274 -5.43584 -0.605022 2.55136 -0.595402 -2.13057 54.3738 -13.0425 19.727 -3.86047 -3.3304 -4.12239 7.66468 96.1722 -1.46569 33.2006 -1.16243 -32.5235 -0.897202 11.8525 -10.023 -65.9417 -0.434144 0.0859458 -2.23068 -1.62996 -1.43627 2.71545 -7.63044 0.105783 -2.73097 0.102145 -1.83021 3.72515 0.145911 0.837763 0.304256 0.262418 85.2549 1.70099 27.4837 1.3121 14.3981 -58.2185 -4.18911 -20.3663 -2.69477 -12.7213 105.307 -0.308685 34.814 -0.274256 21.1485 -100.584 0.849602 -35.2083 0.328191 0.770714 0.281725 -12.8497 121.094 3.17408 31.6301 1.04505 6.64388 1.0358 4.65784 -2443.78 -37.5219 -798.162 -13.1248 -28.9125 -12.2406 -255.495 -1559.57 -77.4849 -537.398 -25.1188 -51.3392 -25.6274 -190.625 -1178.56 -3295.98 -0.562085 0.129993 -2.98561 -2.36991 -0.431485 3.00032 -9.87911 -0.15801 -3.36426 -0.00992162 -2.1353 5.63428 -0.135168 2.4636 -0.00329147 1.70234 114.108 -1.24175 35.9119 0.180917 18.7945 -84.6477 -2.19374 -28.4366 -2.35959 -17.3451 31.6363 -5.63354 10.986 -2.58471 8.14633 -130.225 -1.49217 -44.0768 -0.434426 -0.251522 -0.522136 -15.1116 183.155 -2.91117 73.77 -0.934294 0.00458542 -1.01806 33.2671 -3270.83 17.0151 -1051.6 4.98065 -8.59506 5.82432 -325.018 -2267.56 -43.0631 -760.369 -14.4373 -46.8121 -13.5977 -256.215 -1525.88 -4204.63 -0.503574 0.102343 -2.61464 -1.98172 -0.997603 2.8454 -8.85074 0.0565472 -3.13843 -0.00259051 -2.01417 4.43587 0.0987566 1.08583 -0.152209 0.711123 99.9294 2.07695 31.4143 1.94445 16.3262 -70.7825 -2.12391 -24.1755 -1.28076 -14.7123 73.1439 3.70232 24.4153 2.24795 15.0807 -116.669 0.404125 -40.5816 0.208475 -0.169991 0.180365 -14.6619 144.198 2.15447 39.5769 0.739657 -3.23883 0.798443 7.35236 -2864.42 -45.5698 -920.258 -14.9034 -41.6572 -14.3154 -283.71 -1896.14 -41.1796 -642.907 -14.915 -26.7801 -13.7233 -221.328 -1367.04 -3814.21 -0.00678428 -0.0187386 0.0262478 0.0628654 -0.359619 0.153587 -0.11924 0.0657769 -0.044628 0.128743 -0.022547 -0.812188 0.154735 -0.287254 0.545402 -0.143469 -1.00317 -0.815805 -0.332996 -0.941614 -0.301307 2.2454 2.23645 0.738578 1.46003 0.435863 26.3672 -0.242717 8.45713 -0.107396 4.77176 -1.5718 0.576791 -0.567345 0.182849 1.1294 0.196437 -0.216932 -26.402 3.35072 -9.16306 1.06187 11.8087 1.1535 -3.29299 28.7554 15.6487 9.57526 5.64541 18.039 5.36326 3.21466 60.1504 40.0435 19.8887 13.1423 26.1984 13.5762 6.5353 -18.4172 -118.725 -0.0502748 -0.0857436 -0.0917353 0.88637 -0.110663 -0.810059 -0.883622 0.105605 -0.28558 0.137045 -0.164884 -3.71638 0.251616 -1.13945 0.502468 -0.651632 3.50605 -1.63462 1.38206 -1.42373 0.615485 31.6591 -0.030058 10.7082 -0.0706647 6.46189 8.11379 -13.1873 2.92849 -8.4577 2.13371 -11.6478 0.918783 -3.80765 0.320825 1.18964 0.30016 -1.21684 -120.809 5.44095 -38.1364 1.88459 10.8391 1.74641 -11.2491 -100.499 31.0307 -37.6359 10.5653 27.0491 10.0626 -15.2124 848.091 0.916416 285.683 -0.302171 0.48563 0.105852 97.1755 -136.48 -702.003 0.0149286 0.02584 0.0295761 -0.25911 -0.0190556 0.248706 0.262384 -0.0648263 0.0899886 0.0293486 0.0470118 1.11998 -0.148932 0.385328 0.324246 0.211024 -1.13037 0.774141 -0.274518 0.00463073 -0.0279223 -9.25482 0.0728379 -3.24329 -1.17572 -2.01332 1.39715 13.8697 0.327633 7.12643 0.250542 3.45871 -0.566937 1.17624 -0.192538 0.262277 -0.19382 0.406729 36.4075 -3.22397 12.4018 -1.04768 7.04197 -1.05463 4.31346 32.4015 -14.727 8.86504 -4.43535 -0.0375952 -4.76954 1.74342 -247.92 0.875984 -85.5307 1.04474 -21.5078 0.186783 -30.4683 40.5265 209.723 0.223466 0.291541 1.33504 -1.85608 -1.98173 0.650624 3.9276 -0.133533 1.30442 -0.219625 0.778505 12.6363 -0.194357 4.43079 -0.761542 2.66128 -51.0241 -1.48163 -18.0473 -1.01058 -10.3305 -66.2948 0.863812 -21.3314 -0.599065 -12.9807 145.3 0.567692 47.2836 -1.86561 27.5943 51.7731 -1.13229 17.2326 -0.377845 -1.86471 -0.366408 5.73698 410.77 -4.17136 141.729 -1.40527 -16.3335 -1.37047 50.5033 1462.58 31.3157 508.24 11.1328 21.6093 11.0451 183.59 -1775.92 12.3836 -578.727 2.78955 -14.3582 4.34545 -184.043 606.638 2820.48 -0.206026 -0.273995 -1.1521 1.8124 0.929236 -0.307393 -3.62108 0.0946076 -1.0424 0.0531487 -0.553507 -11.8758 0.126529 -3.3385 -0.00572493 -1.64915 44.0325 0.978965 15.79 0.69454 8.92051 64.7347 -3.06456 20.5848 -1.03174 12.5702 -68.1312 -5.55136 -22.1246 -2.12833 -12.1815 -47.7327 0.793434 -14.4797 0.269611 0.406833 0.256313 -3.8884 -386.048 2.70387 -115.307 0.936483 -0.284082 0.896463 -29.418 -1262.17 -21.2986 -442.718 -8.65966 -15.255 -7.68012 -162.127 1734.13 -51.7581 560.74 -15.8623 -14.8522 -17.2884 175.294 -559.295 -2617.79 -0.191265 -0.255353 -1.04384 1.73266 0.365212 -0.0442275 -3.36165 0.149384 -1.07858 0.100783 -0.621589 -11.0678 0.199154 -3.7445 0.169572 -2.2803 39.8948 1.86926 13.5008 1.33534 7.21065 61.8866 -3.25547 20.5321 -1.2346 12.3231 -26.7772 -4.19029 -7.65947 -0.699097 -3.66406 -44.3129 1.27753 -14.4166 0.40661 0.829757 0.415474 -4.58397 -359.782 4.28037 -121.183 1.40547 3.52575 1.45375 -41.3327 -1143.56 -38.0683 -385.726 -13.3383 -27.3142 -13.0091 -131.989 1657.83 -55.2982 551.302 -17.9016 -18.6323 -18.2827 183.019 -519.224 -2433.55 0.00115024 0.00204323 0.00170786 -0.0186732 0.00022303 0.0185704 0.0202165 -0.0854501 0.0247894 -0.12586 0.0211019 0.0885598 -0.171111 0.0630193 -0.445415 0.0726548 -0.0652731 0.798804 -0.156432 1.16796 -0.147781 -0.666962 1.65677 -0.521976 0.892472 -0.366065 -0.0163525 -12.1902 -0.288946 -3.88476 -0.425611 0.266491 -0.750717 0.247544 -0.240273 -1.10571 -0.259264 0.184683 2.87883 -3.70794 1.68606 -1.18091 -9.6516 -1.28355 1.03935 1.87102 -15.261 3.19834 -5.32926 -22.3164 -4.65279 2.79151 -17.8667 29.5574 -11.3116 9.59185 15.9017 9.55597 -7.35495 3.12254 16.334 0.0138761 0.0385227 -0.0589347 -0.103179 0.692758 -0.301204 0.243884 -0.0787848 0.0682558 -0.0991628 0.0268131 1.66969 -0.224211 0.467018 -0.345768 0.204528 2.25244 1.76352 0.67679 1.61808 0.524513 -3.6853 -0.164005 -1.22575 -0.0590966 -0.765244 -50.7927 0.550705 -16.9597 0.177613 -10.2417 3.21485 -0.689797 0.958081 -0.239787 -0.867378 -0.222294 0.243208 54.2769 -4.85361 16.1605 -1.68085 -7.4708 -1.55226 4.07434 -64.5648 -33.8326 -20.1448 -11.6863 -31.0223 -11.3498 -5.84886 -98.7227 -3.0981 -32.8846 -0.929862 -1.25883 -1.14357 -10.9091 37.6691 243.487 0.0353275 0.0628974 0.0457647 -0.561673 0.0509682 0.556836 0.620911 -0.0577196 0.198192 -0.0454492 0.109588 2.72616 -0.137014 0.88786 -0.0836673 0.514374 -1.74909 0.85446 -0.427775 0.444494 -0.0187901 -20.0616 0.0721892 -6.72666 -0.999519 -4.13184 -3.73697 14.1882 -0.761461 8.7795 -0.216711 8.18478 -0.500724 2.65378 -0.175693 -0.389076 -0.177478 0.836625 88.6199 -2.96052 29.1022 -0.972732 -1.77646 -0.959571 9.41758 50.1367 -16.2255 13.7747 -4.75683 -8.41536 -4.8917 2.62933 -537.416 0.368345 -179.979 0.4706 -18.9577 0.00355256 -60.6206 95.9029 502.147 -0.724401 0.692904 -2.35758 -3.17202 -2.39129 2.35382 -12.732 -0.646521 -4.44076 -0.683139 -2.81152 30.0325 0.369044 9.55541 0.206093 5.78198 90.1049 -6.25815 29.6524 -4.77578 15.991 -113.297 -7.0666 -40.0195 -7.30459 -25.4059 175.328 1.04593 57.4774 0.596659 34.9226 -167.831 -5.81508 -57.7278 -2.08393 -6.21516 -2.06945 -20.378 976.274 8.09435 315.713 2.68124 4.87099 2.66905 98.6815 -2582.81 114.289 -855.133 35.4953 87.2063 35.9053 -281.055 -3035.03 -131.402 -1052.69 -44.3687 -136.706 -46.541 -378.56 -1966.52 -3660.27 0.70338 -0.670621 2.28103 3.05829 2.44808 -2.33289 12.3625 0.574963 4.09757 0.624485 2.49983 -29.0667 -0.435851 -10.2319 -0.298846 -6.54114 -87.1791 4.61064 -27.9007 4.11742 -14.7857 109.235 5.22925 38.1987 6.15407 24.4033 -179.493 -5.92427 -59.3991 -3.76439 -36.6188 162.961 5.18236 54.169 1.79917 5.69356 1.83136 17.8987 -944.878 -9.53904 -326.879 -3.30918 -6.86807 -3.20293 -117.043 2498.94 -82.9778 812.291 -25.4114 -74.757 -25.2364 257.416 2926.21 98.4023 1008.06 34.6024 115.934 35.8686 358.311 1909.45 3561.33 -0.717675 0.685681 -2.33289 -3.13519 -2.41041 2.347 -12.6138 -0.688465 -4.24564 -0.50893 -2.77033 29.7194 0.344837 9.68667 0.672508 5.62707 89.1613 -6.14883 30.0692 -4.22669 16.1489 -111.981 -5.30066 -39.2222 -5.7823 -25.0245 176.73 6.40299 58.6901 3.87072 36.0449 -166.273 -6.18244 -55.8394 -2.19818 -4.68226 -2.14775 -18.8732 966.097 7.56874 317.425 2.51698 14.9747 2.55738 102.537 -2555.76 112.255 -860.078 36.3109 76.7558 36.3278 -292.604 -2999.79 -99.8038 -1034.53 -35.5927 -109.447 -36.5289 -368.185 -1948.26 -3628.93 -0.0282679 -0.0167695 -0.212959 0.248595 -0.184129 0.174721 -0.496832 0.108698 -0.125007 0.244679 -0.0701095 -0.72684 0.19352 -0.22714 0.7752 -0.238414 8.13911 -0.33495 3.05242 -0.676601 1.83381 8.87922 -2.88382 2.35035 -1.74526 1.12754 13.5003 4.32453 4.40167 2.2374 2.62511 -6.54918 0.950019 -1.82837 0.316794 2.14196 0.34657 -0.382469 -23.6275 4.19154 -7.55156 1.35069 16.7899 1.47234 -2.31759 -233.303 5.92184 -84.3895 2.1476 12.5631 1.82256 -32.4827 237.859 -51.094 68.4633 -16.8626 -30.6782 -17.7018 15.5926 -76.7382 -289.471 0.0623698 0.0384194 0.468216 -0.545642 0.382016 -0.360448 1.0962 -0.127121 0.334838 -0.207292 0.0914346 1.66521 -0.285679 0.370193 -0.679432 -0.0673121 -17.8949 0.751678 -5.81945 0.917076 -3.35811 -19.489 0.171059 -6.46749 -0.0596672 -3.77055 -28.0093 6.62507 -9.74035 4.00598 -6.40986 14.45 -1.10563 4.5528 -0.402919 -1.80343 -0.359226 1.34062 54.1314 -6.18573 14.046 -2.17818 -14.7019 -1.95903 1.95706 512.946 -13.3113 168.501 -4.55914 -16.7192 -4.13759 54.6482 -522.077 2.16034 -173.642 1.25997 -2.1414 1.29481 -57.5932 169.314 643.435 -0.315124 -0.127721 -2.55928 -2.48934 1.99607 3.02813 -5.53856 -0.354584 -1.85532 -0.351852 -1.04844 -5.53579 -0.464177 -1.82874 -0.680836 -1.06632 97.8136 -4.38929 30.5209 -3.67184 20.0013 -88.9135 0.0997924 -30.137 -3.09729 -17.92 -146.351 -16.1853 -49.2774 -11.8073 -29.2401 -73.0087 -3.17413 -24.4403 -1.11221 -3.18418 -1.0898 -8.19784 -179.953 -10.0772 -59.6555 -3.33225 -14.8293 -3.22807 -19.6308 -2803.77 78.122 -896.412 24.0237 65.7632 23.6397 -273.768 -2381.84 -2.29913 -803.461 2.55092 -60.2221 0.0491056 -274.42 -855.46 -3028.72 0.40154 0.155606 2.56988 0.697185 -0.674514 -2.09051 7.05741 0.198747 2.38829 -0.070706 1.54085 6.74443 0.192007 2.57886 -0.29345 1.85996 -98.219 4.32424 -33.2759 2.09342 -18.26 24.9018 -3.62435 7.56913 -1.71219 4.4444 49.4551 5.82851 16.8363 3.01175 10.6011 93.03 1.82058 31.3551 0.643712 -0.503963 0.582161 10.6828 219.243 4.18278 80.2836 1.44754 -6.26863 1.38093 31.5831 2815.39 -76.8551 950.356 -25.3697 -35.582 -25.9439 323.695 667.075 -63.5836 209.464 -20.7474 -29.203 -21.5486 61.1245 1090.05 3835.39 0.350115 0.142778 2.18696 0.477763 0.166817 -2.09088 6.15356 -0.00393652 1.82578 0.084981 1.08342 6.18842 -0.0611834 1.34035 0.439861 0.543324 -83.5838 1.61963 -28.735 0.707244 -15.7816 17.0646 -0.117676 5.82977 0.0599651 3.09084 -12.2309 4.65408 -3.96807 3.02055 -2.96502 81.1155 0.0299317 25.0841 0.00774366 0.849167 -0.0343745 7.08094 201.168 -1.30603 51.4319 -0.47043 9.61582 -0.509764 6.59358 2395.88 -26.0323 816.724 -7.74217 -9.75172 -8.94751 283.289 457.13 -1.31825 155.02 -0.306679 2.01289 -0.357926 53.4526 950.449 3367.96 -0.372656 -0.150304 -2.3449 -0.557671 0.158404 2.08228 -6.54974 -0.0576625 -2.17254 0.0577858 -1.31038 -6.51462 -0.0310605 -2.43469 0.239891 -1.39358 89.6203 -2.45088 29.6413 -1.02125 16.051 -19.9187 0.287167 -6.02651 0.869666 -2.97989 -11.6141 -4.76376 -4.55844 -2.46474 -2.92108 -86.3379 -0.575413 -28.7134 -0.212567 0.398867 -0.116776 -9.55067 -211.772 -0.694084 -76.328 -0.291038 5.11102 -0.0659902 -29.4232 -2568.91 41.562 -853.37 14.5725 15.4805 14.5815 -281.609 -533.587 4.21415 -167.049 0.300288 14.4317 1.51203 -48.4757 -1011.64 -3579.21 +8 0.193582 0.278439 1.04852 -2.08572 -1.94969 1.08145 3.31847 -0.0516178 0.895812 -0.00711169 0.47202 11.9827 -0.177516 3.33029 -0.0409443 1.75565 -42.5688 -0.822275 -14.24 -1.49332 -8.3037 -78.6205 1.94966 -26.4074 1.02035 -15.9419 141.956 -3.68437 47.5855 -4.84965 27.2208 42.6652 -0.421552 12.4535 -0.143405 -0.027951 -0.160789 2.95691 386.758 -3.74095 114.724 -1.47428 -0.780578 -1.41989 28.6648 1296.19 18.5487 434.502 6.69047 32.8277 6.74411 147.278 -2222.68 26.9151 -745.489 11.5349 11.0482 8.35666 -251.412 487.593 2416.8 0.174849 0.257693 0.835472 -2.00033 -0.426241 0.509604 2.99736 -0.0304857 1.01945 -0.0807321 0.629027 11.0899 -0.0969513 3.98577 -0.241158 2.58018 -33.9194 -0.596194 -12.3696 -0.164196 -7.44629 -75.4017 -3.85185 -24.8186 -2.98416 -14.7729 31.0343 -2.65887 8.90361 -1.72879 3.48783 38.5367 -0.242445 13.0512 -0.0837337 -0.662165 -0.0804946 4.48693 357.941 -2.01327 125.62 -0.724591 -5.09619 -0.671683 46.0543 1032.83 13.5821 366.983 5.72666 5.33636 4.90599 137.793 -2131.68 -82.0254 -705.402 -27.4445 -64.091 -28.8879 -231.465 440.41 2202.53 -0.167898 -0.24794 -0.78785 1.94584 0.121017 -0.340489 -2.87819 0.0654122 -0.902681 0.0163272 -0.507685 -10.6702 0.123504 -3.50767 -0.143481 -1.99359 31.986 1.26672 11.7467 0.853081 7.08029 73.3479 -0.465201 24.3401 -0.0868768 15.1135 -8.8112 2.58936 -0.46037 2.11401 2.13928 -37.0045 0.542558 -11.8788 0.176729 0.111319 0.174573 -3.69588 -344.395 2.58738 -113.824 0.920902 -3.17682 0.822379 -37.4997 -973.954 -27.1092 -347.734 -9.80577 -19.2062 -9.35858 -130.44 2073.62 0.403712 689.91 -1.7604 5.99652 0.412091 229.055 -422.9 -2116.52 -0.0768747 -0.130603 -0.151061 1.37299 -0.130838 -1.22736 -1.31783 -0.064933 -0.40623 0.0160455 -0.226619 -5.62055 -0.394176 -1.67779 0.0166858 -0.926134 6.13296 0.720576 1.7374 -0.180207 0.764725 51.7542 -2.36532 17.6999 -2.11769 10.638 9.52625 2.76121 1.76911 0.950552 0.704362 -16.9431 -0.564848 -5.37824 -0.195731 0.124423 -0.172501 -1.61461 -181.411 -8.51867 -56.3019 -2.97568 0.311923 -2.82871 -15.9801 -186.745 -14.8949 -56.2218 -5.33534 3.29592 -6.67578 -14.9419 1463.14 -38.1086 496.705 -11.6217 -34.5263 -12.3955 171.599 -193.632 -1023.09 0.0206245 0.0362663 0.04619 -0.345293 -0.129413 0.349102 0.353556 -0.0480681 0.196569 -0.0817156 0.132521 1.56073 0.112113 0.736922 -0.0163867 0.48466 -1.87527 1.39017 -0.984488 2.4788 -0.646721 -13.0157 3.6438 -4.42163 2.75547 -2.4434 9.42244 4.79324 1.59512 4.78315 0.902272 4.54563 -0.40978 2.1936 -0.116964 -0.696889 -0.135172 1.19036 50.3747 2.42266 21.4659 0.91031 -0.33952 0.885524 10.2947 57.1009 -28.138 26.3916 -9.96828 -50.2077 -9.61799 13.6624 -367.966 67.0484 -124.356 18.7686 50.5785 21.4187 -42.6322 51.949 278.36 0.00197506 0.00487042 -0.00176911 -0.0642937 0.260956 -0.115452 0.0338576 0.0582069 0.0166693 0.0722717 0.0222355 0.2096 0.197656 0.0866772 0.294484 0.118281 0.0718245 -0.811085 -0.0809588 -0.587717 -0.160336 -2.42353 0.772471 -0.808854 1.2094 -0.567476 -19 0.104708 -6.32789 -0.0158571 -4.23389 0.435303 0.499119 0.191597 0.168721 0.619796 0.171987 0.0978939 6.76513 4.25446 2.61837 1.43665 6.33834 1.45139 1.13295 -2.18701 16.4615 1.39804 5.28554 11.9262 5.34902 1.77679 -68.5155 14.256 -22.8827 4.14156 22.5416 4.70547 -7.65805 4.97479 31.0749 -0.465062 -0.0316135 -2.73012 -1.50867 -0.0864557 2.6564 -7.97234 -0.133702 -2.60899 -0.00354455 -1.62566 -1.36049 -0.115098 0.185454 0.126628 0.456172 110.84 0.760758 34.103 1.93684 18.2989 -56.8687 6.88119 -19.6686 2.56692 -11.5813 6.29479 1.72099 2.71454 2.24647 2.56566 -102.499 -1.19615 -33.8345 -0.441799 -0.109673 -0.351986 -11.0567 -43.9119 -2.48559 -0.898971 -0.765111 2.71333 -0.58478 9.01113 -3375.02 -20.2781 -1070.96 -6.49466 -45.8631 -4.92549 -322.901 -1607.73 122.581 -549.928 40.3099 42.4607 43.2359 -192.803 -1171.4 -3791.21 0.437299 0.0347994 2.53863 1.35004 0.431269 -2.60788 7.49641 0.255365 2.80343 0.0828696 1.87092 1.4976 0.271596 1.12328 0.161351 0.925534 -103.066 1.71546 -31.7624 -0.564005 -16.9782 50.8891 -7.3007 17.5334 -2.55523 10.8831 -31.4004 0.743673 -10.3126 -0.147899 -5.87433 96.3805 2.23596 34.8162 0.802055 0.784855 0.799599 13.4122 48.3372 5.85394 29.5525 2.16643 3.48443 2.19281 18.7711 3138.3 -30.3272 996.89 -11.0995 17.536 -12.2872 300.87 1438.68 -131.235 490.84 -41.4696 -42.8627 -44.3849 171.175 1101.47 3580.92 -0.413399 -0.0347292 -2.3855 -1.23457 -0.678532 2.57711 -7.08669 -0.0982394 -2.65735 -0.0776933 -1.7256 -1.49458 -0.15527 -0.875053 -0.245216 -0.694568 96.8493 0.609348 29.23 1.43647 15.6596 -46.5365 2.28616 -16.589 -0.298532 -10.4464 49.4035 -0.336036 15.4612 -0.269453 9.60141 -91.1127 -0.886618 -32.9745 -0.339564 -0.736412 -0.300648 -12.826 -48.2397 -3.35087 -24.2004 -1.27676 -5.28899 -1.25914 -13.7794 -2949 -16.5942 -924.244 -4.48921 -34.8796 -3.4301 -269.92 -1315.63 37.269 -459.323 14.5017 -10.47 13.8217 -166.998 -1041.27 -3390.99 0.0770569 0.0667237 0.58206 -1.05657 0.36674 -0.216108 1.32095 0.0786686 0.375188 -0.0158613 0.114736 2.87147 0.476289 0.632193 -0.0397995 -0.00278176 -23.6311 -0.81626 -7.50779 0.476977 -4.46718 -39.8269 2.47353 -13.2355 0.778076 -7.62155 -26.7021 -1.54786 -9.64195 -0.144754 -6.61905 16.9833 0.682599 5.11666 0.238444 -0.122813 0.195101 1.34033 92.6808 10.2675 23.9231 3.57595 -0.832319 3.35175 3.29319 719.553 17.6005 233.141 6.36735 -8.2868 6.86757 73.6773 -1125.95 41.6394 -374.972 12.3187 10.5195 13.5753 -124.584 194.091 822.566 0.170609 0.113369 1.48194 1.1077 -1.61223 -1.51724 2.92467 -0.236007 0.796623 0.101077 0.451791 4.87888 0.226266 1.34103 0.598721 0.789007 -60.1655 -5.37476 -21.5976 0.223918 -13.6455 41.7544 14.2407 13.5293 11.1045 7.43155 117.385 -7.45786 36.8026 1.63085 21.8251 37.6022 -2.00447 11.0366 -0.57087 0.895448 -0.684788 2.68438 157.473 4.90077 46.39 1.79414 12.9239 1.50023 11.395 1832 111.73 643.978 41.3538 -0.992128 37.1951 237.328 1180.44 273.62 386.585 93.9095 213.637 90.7232 124.076 429.731 1712.58 -0.0283433 -0.022922 -0.214789 0.389403 -0.162422 0.109617 -0.485875 0.101277 -0.1592 0.129686 -0.116882 -0.986452 0.24961 -0.306171 0.430588 -0.32174 8.72024 -0.0502312 3.03295 -0.449932 1.83996 14.6784 -0.598618 4.76292 -0.502062 2.31001 11.8258 1.94338 4.03426 0.0251315 2.35819 -6.24684 0.865016 -2.06371 0.283348 1.10674 0.281389 -0.678013 -31.8391 5.36453 -10.1333 1.78824 9.25695 1.7406 -3.08851 -265.526 0.639285 -91.3605 -0.122913 8.61842 0.0690392 -32.1056 414.973 -9.44694 136.029 -1.42886 -7.93482 -2.82317 43.8054 -71.391 -297.435 0.728858 -0.535732 2.94395 3.44401 1.49039 -2.91498 12.4945 0.2003 4.22635 0.389413 2.57571 -23.0553 0.295425 -8.4611 0.246964 -5.51069 -119.522 4.48395 -37.8787 5.18794 -21.0502 129.821 15.1364 42.0975 9.26196 26.1499 -108.514 1.4125 -38.4851 0.502895 -25.6799 160.64 1.79543 54.2046 0.494586 3.46203 0.630657 18.4398 -744.144 6.20531 -264.922 2.09637 5.1208 2.10663 -99.7999 3639.37 -85.8087 1177.27 -29.7093 -98.2541 -26.3554 368.182 3670.15 301.514 1202.57 110.275 188.075 104.36 387.073 1835.85 4091.24 -0.583046 0.405232 -2.27496 -2.55052 -2.15792 2.6335 -9.99487 0.0183603 -3.62177 -0.104429 -2.37851 17.4393 -0.11167 5.48502 0.187391 3.12241 92.3613 -0.558272 30.0556 -2.13249 16.3941 -96.1408 -12.4728 -31.6372 -7.44921 -19.7595 157.117 0.184758 53.4801 1.47664 33.3853 -128.503 0.0944925 -45.4257 0.0934745 -0.994499 0.0193564 -16.8657 562.877 -2.28823 180.7 -0.903508 4.1784 -0.773408 55.6669 -2812.34 7.30377 -925.67 1.97725 37.8338 0.661981 -300.825 -2717.99 -247.1 -899.275 -89.2313 -150.404 -84.3927 -295.731 -1468.57 -3346.5 -0.582475 0.404823 -2.27259 -2.54756 -2.15941 2.6326 -9.98508 0.0669719 -3.75317 -0.0922897 -2.38722 17.4217 0.139265 5.52394 0.246486 3.26434 92.2651 -1.49979 28.0262 -2.27365 15.5517 -96.0295 -10.3584 -31.433 -5.65285 -19.8726 157.225 -0.435691 53.4042 1.0788 33.5107 -128.377 0.511217 -46.5378 0.276921 -0.890349 0.161165 -18.1165 562.309 3.11116 181.474 0.90523 5.44984 1.02618 56.1896 -2809.41 26.4203 -884.145 9.861 40.7051 6.96492 -260.333 -2714.85 -207.235 -895.075 -75.6104 -116.536 -72.4615 -291.956 -1467.14 -3343.27 -0.560251 0.0553856 -3.7437 -4.85501 1.37184 4.91596 -9.60411 -0.411784 -3.46922 -0.390488 -2.059 2.38353 -0.979909 0.871102 -0.749692 0.439152 151.991 -3.27847 47.6862 -4.25091 28.7349 -183.008 2.24982 -65.0337 1.67788 -39.6215 -99.8824 -0.981279 -33.767 -0.551151 -19.73 -123.479 -3.58992 -43.5558 -1.25657 -3.4425 -1.27401 -16.1787 76.9319 -21.0696 27.3102 -7.41907 -16.1116 -7.29391 10.2502 -4628.03 59.9214 -1487.29 24.5218 77.3153 19.6837 -461.837 -5173.81 19.5196 -1802.48 5.81159 12.5764 3.91925 -654.173 -1411.16 -4271.67 0.0360896 0.0020797 0.24611 -0.0827894 0.295451 -0.297885 0.618666 0.0953104 0.0955844 0.228102 -0.0685345 0.0895003 -0.083419 -0.11746 0.214475 -0.396797 -9.99185 0.434403 -4.60698 -0.206727 -3.15415 -3.12072 -3.80348 -1.08349 -2.43395 -0.996426 -21.5116 -1.7995 -8.01366 0.298489 -5.84083 7.95412 0.820822 1.70953 0.252344 1.96128 0.280646 -0.0608877 2.88875 -1.79439 -2.20581 -0.673699 4.61575 -0.699735 -2.85472 304.245 -8.38234 127.657 -2.57563 4.78658 -2.46847 59.9346 -88.2257 -72.0757 -30.2562 -20.6805 -46.1983 -23.9148 -10.5781 90.9024 293.023 0.0501477 0.00333565 0.340536 -0.113684 0.404516 -0.408698 0.859657 0.146632 0.378571 0.188642 0.15092 0.143551 0.311393 0.22907 0.522938 -0.0884346 -13.8255 0.373791 -3.96678 0.530241 -2.43495 -4.28527 -1.40869 -1.95171 -1.36136 -1.28396 -29.4525 1.68407 -9.86204 1.88876 -6.16213 11.0525 1.26223 4.48187 0.441801 1.62545 0.464604 2.04918 4.6333 6.70139 5.44495 2.34328 11.2536 2.43795 4.50608 420.976 -6.98471 127.759 -2.37659 -9.94715 -2.47772 34.361 -121.149 -27.0859 -50.2901 -7.42261 -26.1039 -8.15637 -23.4957 126.312 408.574 -0.487026 0.0687638 -2.62043 -1.85216 -0.840156 2.8396 -8.34885 -0.334752 -2.5375 -0.199857 -1.55804 2.95926 0.0997421 1.61729 0.0653337 1.05806 106.387 -6.20116 36.3318 -3.58766 21.15 -69.8165 1.55434 -23.6763 0.655382 -14.711 61.1712 0.493283 20.3471 0.583728 12.8964 -107.34 -2.92177 -33.7635 -0.973367 -1.79606 -0.982783 -9.81634 95.5145 2.16567 45.4355 0.932792 1.43063 0.858472 24.4535 -3239.42 121.24 -1100.99 40.5298 66.5449 40.3773 -379.863 -1973.78 20.5652 -666.269 15.288 5.08582 9.10894 -227.761 -1226.72 -3648.18 -0.487131 0.0687919 -2.62107 -1.85276 -0.83922 2.8398 -8.35065 -0.368854 -2.89333 -0.351717 -1.74374 2.96048 -0.239498 0.381515 -0.382247 0.314524 106.413 -5.35605 36.3054 -3.87913 21.5211 -69.839 -4.95925 -23.4439 -4.1494 -13.8003 61.1031 1.02819 19.37 0.0486914 12.5128 -107.363 -3.21407 -36.816 -1.12706 -3.09771 -1.14295 -12.9142 95.5536 -5.13397 18.849 -1.92669 -8.20022 -1.86329 -2.32684 -3240.21 104.084 -1100.55 34.622 72.4601 35.5184 -379.567 -1974.42 -102.201 -661.96 -27.0738 -85.4738 -33.1329 -223.469 -1226.98 -3648.92 -0.48575 0.0684244 -2.61267 -1.84492 -0.851501 2.8371 -8.32697 -0.332274 -2.63403 -0.222529 -1.65979 2.94466 -0.0375557 1.04736 0.172864 0.597559 106.072 -6.18151 37.5187 -3.98703 22.0264 -69.5438 -2.1533 -23.8003 -1.3176 -14.4024 61.9972 -1.1366 21.231 -0.705267 13.4989 -107.059 -2.90039 -34.5594 -0.977306 -1.99017 -0.990182 -10.8041 95.0431 -0.788754 33.1196 -0.313405 3.7443 -0.304229 11.7313 -3229.83 120.855 -1124.01 41.2907 74.6705 41.026 -404.789 -1966.07 -49.2798 -667.747 -11.415 -32.0713 -15.906 -231.169 -1223.51 -3639.12 0.364455 0.740806 3.942 3.70335 -1.90341 -5.08487 6.24767 0.917549 2.07072 0.210086 1.21665 31.8808 0.725101 11.0466 0.195834 7.21131 -160.042 5.29477 -53.6343 0.142613 -33.4545 139.596 -43.8735 50.6994 -21.7983 28.982 138.586 -0.229149 54.712 -0.655871 36.8307 80.3256 7.90385 26.739 2.88345 1.86284 2.67397 8.92035 1029 15.812 352.274 5.57168 4.48113 5.22276 123.584 4873.18 -100.5 1635.54 -38.5507 6.5569 -38.2125 554.641 3946.52 -809.442 1395.5 -296.794 -396.311 -276.519 519.322 917.988 5234.89 0.449145 -1.4685 0.602611 9.27431 10.8237 -7.45238 7.69948 0.164432 3.02743 0.284252 2.07337 -63.1972 0.0915981 -20.6721 -0.250606 -12.2774 -24.4655 8.99015 -5.89699 7.66527 -2.34629 349.592 26.0904 117.013 9.10599 73.554 -788.07 -0.546875 -255.985 -3.0845 -154.637 98.9913 1.45783 37.0284 0.288543 2.51297 0.487014 14.9834 -2039.78 1.55557 -671.94 0.602781 -5.9222 0.505939 -218.735 744.959 -181.429 203.293 -66.7315 -154.157 -57.9129 35.8077 9883.3 535.447 3307.16 177.401 208.008 182.287 1111.7 1131.31 -1077.95 0.485063 -0.612105 1.45114 4.49013 5.76324 -4.19397 8.31519 0.810073 2.86936 0.521775 1.83355 -26.3421 0.406409 -8.78886 0.0292912 -5.26178 -58.9152 7.86088 -19.3086 3.85593 -10.6314 169.254 -2.94741 56.2284 5.39499 35.4899 -419.618 -0.120534 -141.624 -1.54624 -85.4572 106.907 6.99565 36.5595 2.33938 4.55497 2.39134 12.8284 -850.229 8.57181 -283.786 2.87426 0.409458 2.89378 -94.6699 1793.93 -157.003 593.24 -50.6714 -74.7943 -52.54 193.738 4784.97 -34.3871 1593.18 -12.8175 119.297 -12.3689 530.284 1221.77 1914.74 0.176586 0.2524 0.883714 -1.89488 -0.291687 0.27291 3.02713 -0.123281 0.872093 -0.0681169 0.501027 10.8621 -0.168881 3.07329 -0.142761 1.69851 -35.878 -2.04935 -11.7563 -1.44281 -6.63015 -71.4266 4.923 -23.9874 3.31917 -14.3033 21.2375 -1.23628 5.58817 -0.470179 2.74998 38.9195 -1.03763 11.8309 -0.322554 -0.55374 -0.341965 3.13757 350.589 -3.56253 105.167 -1.29035 -2.98083 -1.25594 27.0716 1092.46 43.166 361.225 15.5993 31.4072 15.2718 118.663 -2019.3 83.8541 -677.207 25.9357 55.1235 27.1494 -228.688 444.785 2199.58 0.199617 0.280603 1.09146 -2.02239 -1.63039 0.839184 3.42193 -0.165884 1.17088 -0.172015 0.714286 12.0758 -0.28392 4.28511 -0.43991 2.63844 -44.3122 -1.82279 -15.3599 -0.743742 -8.66525 -76.2333 -1.05579 -25.6469 -0.407035 -16.1509 118.708 0.155989 38.2989 -1.86887 22.9933 43.9953 -1.40031 14.96 -0.434559 -1.44035 -0.458485 5.15482 389.765 -6.02992 135.605 -1.98924 -9.3646 -2.00117 48.8977 1349.28 38.9348 463.192 14.7544 17.7147 13.6576 163.309 -2155.19 -29.431 -723.633 -10.9338 -15.6057 -9.76107 -244.755 502.794 2471.55 0.188941 0.268783 0.977036 -1.97741 -0.866678 0.556476 3.23893 -0.140961 1.01871 -0.0840683 0.64863 11.5671 -0.25194 3.74216 -0.0813698 2.35643 -39.6668 -2.16716 -14.0404 -1.23634 -8.29661 -74.5378 1.36943 -24.638 1.63592 -15.0899 63.1022 -1.86495 18.7475 -1.49354 9.76812 41.6425 -1.18784 13.3924 -0.37307 -0.688357 -0.381313 4.16009 373.346 -5.34511 122.094 -1.82006 -1.65392 -1.73103 39.2898 1207.83 45.7228 420.537 16.8184 27.4398 15.8429 150.834 -2107.26 16.4898 -699.275 6.72581 23.0749 5.69916 -230.964 475.905 2349.45 -0.00827087 -0.0251141 0.126224 0.241349 -2.16275 1.03481 -0.141783 -0.0362648 -0.0264692 0.00684321 -0.00211272 -1.08079 -0.256423 -0.251266 -0.0460984 -0.0653564 -5.12459 0.621833 -1.87062 -0.283041 -1.06871 9.09757 1.88716 3.43492 -0.211029 2.13124 157.468 0.568588 52.6205 1.18691 32.7897 -1.82289 -0.311726 -0.430899 -0.108794 0.0572448 -0.0986812 -0.0202593 -34.8842 -5.52472 -9.29092 -1.935 -1.00099 -1.83886 -1.50483 156.041 -12.3994 55.481 -4.5242 6.04826 -5.06959 20.5874 257.197 36.7054 93.411 13.0274 -3.03047 12.3672 36.3974 -20.8327 -145.049 0.000246733 0.000658091 -0.00279953 -0.00629084 0.0498741 -0.022644 0.00422962 -0.0244222 0.0100322 -0.0719874 0.0103022 0.0283211 0.0545356 0.0395092 -0.181177 0.0276372 0.113659 1.30045 -0.209204 2.01848 -0.331513 -0.237131 -2.40583 -0.0781196 -0.474824 0.020934 -3.6313 1.65061 -2.80678 -0.78313 -2.58155 0.0543797 -0.209302 0.0920747 -0.0600736 -0.61698 -0.071764 0.0813126 0.914104 1.17366 0.951929 0.437116 -3.89826 0.405671 0.754201 -3.46083 -26.4035 3.85843 -9.3433 -40.981 -8.78042 4.52683 -6.70392 -45.3731 -2.21969 -14.7564 -8.97383 -15.1638 -0.725946 0.621469 4.039 -0.00484819 -0.0132675 0.0587912 0.126901 -1.03737 0.476899 -0.0831102 -0.0390183 -0.0323422 -0.0519024 -0.0255308 -0.570971 -0.144124 -0.207175 -0.229393 -0.160885 -2.38687 0.671273 -0.67132 0.470507 -0.318107 4.7835 -0.637958 1.46985 -1.32324 0.992778 75.53 -1.24309 25.1451 -0.879659 15.8437 -1.06854 -0.334958 -0.396808 -0.113077 -0.445696 -0.115809 -0.163118 -18.4289 -3.10496 -6.50992 -1.0504 -4.94078 -1.06233 -2.43906 72.6787 -13.5224 21.7823 -4.31316 -9.41012 -4.40982 5.79849 135.234 -11.4257 42.7785 -3.46875 -24.4416 -3.87184 12.7246 -12.2116 -80.4278 -0.228192 -0.266076 -1.38101 1.4107 0.69841 0.262052 -3.91179 0.0931384 -1.22617 0.126826 -0.65696 -11.4506 -0.0238474 -3.32808 0.182792 -1.55684 56.0679 2.31632 17.4147 2.25378 9.64781 53.1757 -3.40227 17.6906 -1.45157 11.0171 -50.8508 0.758184 -18.0522 2.00271 -10.8321 -50.2934 0.773704 -16.1389 0.235166 1.04816 0.2779 -4.92197 -369.585 -0.588407 -112.765 -0.151417 3.83726 -0.0575427 -30.4517 -1707.23 -49.466 -545.067 -16.8266 -49.0621 -16.3765 -165.99 1503.33 -57.4744 501.01 -16.164 -21.8237 -17.2503 167.047 -574.77 -2652.43 0.263957 0.2974 1.72685 -1.42859 -2.26545 0.156841 4.52489 -0.0514104 1.68134 -0.152639 1.09793 12.7987 0.193433 4.8119 -0.0891724 3.03958 -70.1087 -1.17589 -22.9322 -1.53843 -13.2713 -53.8502 3.57398 -17.3807 2.10595 -11.189 164.946 2.28644 55.2685 -3.39072 33.1461 58.176 -0.412186 20.9225 -0.1132 -1.26331 -0.139639 7.97954 413.095 4.24635 149.538 1.58669 -1.81149 1.45206 57.6674 2134.77 26.9282 705.04 8.85706 35.37 7.42613 230.757 -1522.4 60.6264 -497.295 17.8818 34.0869 19.32 -158.901 664.855 3035.33 0.223347 0.260613 1.34614 -1.39487 -0.557523 -0.318901 3.82874 -0.0103161 1.4095 -0.0594039 0.866894 11.2155 0.241648 3.9952 0.0635926 2.46574 -54.6522 -1.62241 -17.4366 -1.82183 -9.43981 -52.579 5.597 -17.313 3.58828 -10.4307 40.5929 -0.631308 16.1583 -1.80491 10.6305 49.2256 -0.0643355 17.5907 -0.00233216 -0.471086 -0.0339799 6.70029 361.998 5.27342 126.275 1.91309 1.46238 1.82627 46.0649 1664.13 35.3183 540.676 11.657 40.2101 11.1349 170 -1486.46 98.914 -492.012 31.0071 62.1571 33.1884 -161.656 562.567 2596.7 0.012807 0.0325089 -0.0484875 -0.299022 1.72001 -0.82008 0.219545 0.0414809 0.0378078 -0.00705093 -0.0105476 1.39903 0.291649 0.294941 0.055156 -0.0151992 1.96855 -0.649283 0.919164 0.295117 0.580717 -11.2715 -1.77015 -4.1351 0.109802 -2.53557 -125.233 -0.106491 -41.9907 -0.264431 -25.6642 2.82266 0.356924 0.639983 0.124035 -0.0582517 0.111893 0.00325079 45.1557 6.28478 11.3744 2.19165 1.19855 2.08445 1.28537 -59.9411 13.0943 -25.3842 4.78171 -6.107 5.401 -11.7424 -318.657 -34.772 -113.459 -12.481 0.89636 -11.7928 -42.7799 32.2583 204.433 0.0165547 0.0310386 0.0144997 -0.244455 0.0234165 0.258379 0.283789 -0.0460236 0.0781909 -0.111487 0.0403063 1.33575 0.0849412 0.40797 -0.330483 0.262103 -0.588675 1.55368 0.0255001 2.02723 0.357098 -9.21463 1.51256 -2.96458 1.67995 -1.95881 -1.70494 5.12529 0.81318 2.89562 1.44118 3.64864 -0.392694 1.07856 -0.110055 -0.952761 -0.13828 0.26451 43.1134 1.83651 13.5791 0.674206 -7.10001 0.571791 3.98258 17.9248 -31.5133 1.49357 -11.3622 -41.1172 -10.5193 -2.38526 -260.507 27.3555 -84.9154 9.11879 30.7036 9.05067 -26.9583 41.6979 229.53 -0.00904433 -0.016945 -0.00816288 0.133923 -0.0110773 -0.141584 -0.155043 -0.0726403 -0.0429155 -0.0855716 -0.0101507 -0.729231 -0.217116 -0.216114 -0.315896 -0.0612953 0.331406 0.82307 0.0341234 0.876313 -0.184124 5.04816 0.401329 1.59674 -0.372729 0.996679 0.806529 -4.32302 0.152658 0.654857 -0.357931 -1.99336 -0.623594 -0.590945 -0.206359 -0.734998 -0.205435 -0.150724 -23.537 -4.67662 -7.27105 -1.55273 -6.80344 -1.5337 -2.05057 -10.0911 -16.7224 -1.82494 -5.50323 -17.8083 -5.56541 0.497102 142.716 8.1952 46.0041 2.15387 -6.49953 2.68949 14.2362 -22.7808 -125.36 0.596124 -0.210089 2.99337 2.64313 0.713693 -3.05513 10.2191 -0.220077 3.42252 0.00129221 2.1962 -9.04125 0.059097 -3.70288 0.281014 -2.52846 -121.528 0.125779 -37.4494 2.03619 -20.0204 99.6318 9.63185 34.4755 3.39593 20.7593 -51.9635 1.15091 -18.7714 1.69448 -13.0131 131.385 -1.82205 44.0404 -0.684735 0.112713 -0.634176 14.839 -291.819 1.2122 -112.171 0.337828 5.97096 0.457637 -47.5178 3700.46 2.74795 1175.41 -2.02318 -34.1565 0.586898 354.871 2816.69 193.993 963.772 70.6481 74.3737 65.6352 338.117 1501.52 4067.28 -0.456638 0.145793 -2.21871 -1.82538 -1.64543 2.73977 -7.82792 0.312879 -2.91235 0.155164 -1.89158 6.27424 0.0570747 1.60783 0.16439 0.920814 90.0777 2.29358 27.8287 -0.305048 15.0689 -68.8071 -8.09674 -23.9848 -2.75721 -14.7676 119.802 0.96861 39.8868 1.45074 24.6738 -100.643 2.63252 -36.2268 0.878224 1.25209 0.906916 -13.8618 202.51 1.26935 57.1458 0.307155 3.58988 0.463217 12.225 -2742.81 -50.4879 -872.663 -17.0233 0.872455 -16.9435 -264.021 -1945.24 -161.206 -668.903 -57.0533 -59.1273 -53.4665 -236.868 -1150.18 -3163.44 0.534079 -0.173434 2.62332 2.22863 1.23465 -2.89086 9.15546 -0.173157 3.44651 -0.119022 2.25946 -7.46376 -0.00111792 -2.11594 -0.187974 -1.16082 -106.504 0.0824536 -31.9662 1.39147 -17.1435 84.0075 5.21518 29.6313 0.766937 18.3319 -89.8938 -1.62608 -30.1579 -1.44209 -19.1729 117.711 -1.42657 42.7156 -0.557523 -0.929108 -0.504677 16.6725 -240.903 -0.0731153 -72.3541 -0.0285017 -4.10731 -0.0533812 -18.5192 3242.99 2.97207 1012.77 -0.659137 -21.9562 1.30255 293.287 2374.97 108.797 823.229 39.8198 23.1981 36.0587 295.661 1345.24 3690.71 -0.044587 -0.0769461 -0.0878667 0.774563 0.0318425 -0.733056 -0.764333 -0.0806247 -0.244774 -0.0285524 -0.13591 -3.31139 -0.43814 -1.04181 -0.260872 -0.584859 3.56731 0.656093 0.984295 -0.448334 0.333599 29.1969 -1.68252 10.1813 -1.79778 6.33549 -2.31843 3.13658 -1.57501 2.05436 -1.44495 -9.82694 -0.695864 -3.19789 -0.247018 -0.252332 -0.238509 -1.00348 -106.88 -9.44949 -34.3182 -3.34067 -5.6411 -3.21133 -10.5163 -108.622 -13.474 -32.1685 -4.97827 8.89031 -4.88812 -8.31932 825.424 -28.0602 283.908 -11.2492 -30.8445 -10.7772 100.682 -112.306 -597.168 -0.00686698 -0.0182538 0.0236794 0.0721975 -0.374067 0.160351 -0.117717 0.0369713 -0.0549901 0.0904949 -0.040873 -0.785558 -0.0731089 -0.324424 0.196542 -0.226625 -0.961362 -1.60317 -0.150396 -2.37501 -0.00177224 2.72146 2.7868 0.899047 0.913433 0.545218 27.2356 -0.100536 9.796 0.139773 6.62938 -1.51348 0.31615 -0.640729 0.0905211 0.774485 0.107312 -0.305665 -25.355 -1.57829 -9.80406 -0.594 4.22254 -0.544513 -4.17259 29.2729 32.5856 6.33748 11.5332 48.2685 10.9458 -0.117512 76.9383 52.8641 25.5216 17.2616 17.499 17.5838 8.39361 -17.2965 -112.216 -0.0473227 -0.08155 -0.0924144 0.823395 0.0164637 -0.775328 -0.81123 -0.0807683 -0.307771 -0.0814823 -0.180442 -3.50952 -0.244469 -1.30256 -0.310823 -0.73349 3.75195 0.655303 1.47246 0.176068 0.895167 31.0376 0.136781 10.6883 -0.585239 6.55791 -1.19871 -4.25443 0.199068 -5.21033 0.186269 -10.4299 -0.697389 -3.80534 -0.238933 -0.706474 -0.250591 -1.49626 -113.275 -5.28347 -40.641 -1.81868 -6.71759 -1.87166 -15.5231 -114.244 -13.466 -42.7088 -4.22998 -3.7957 -4.09833 -16.9954 877.463 6.45893 299.264 0.218443 -7.79984 1.33825 104.458 -119.196 -633.438 -0.314523 -0.250607 -2.01509 0.455474 0.824145 1.08355 -5.39171 0.0270836 -1.55495 -0.0352566 -0.84757 -10.7849 0.116891 -2.92706 -0.129104 -1.4324 81.8107 -0.978199 28.5048 -1.31277 17.3937 17.1689 3.2088 6.05185 2.69392 3.83345 -60.0054 -2.88337 -19.0422 -3.01012 -10.0842 -69.3206 0.198221 -21.0865 0.0980034 -0.355818 0.0799449 -5.63762 -348.099 2.44432 -101.743 0.929645 -2.86841 0.871018 -24.1673 -2491.09 16.2883 -858.142 8.36032 21.8169 5.98849 -305.088 485.382 62.6241 168.171 21.6862 52.56 20.5998 60.3917 -792.219 -3288.73 -0.228478 -0.180833 -1.44049 0.459902 -0.514361 1.39213 -3.91668 0.0275744 -1.37449 -0.0319043 -0.888816 -7.78221 -0.106675 -3.03308 -0.215066 -2.13889 58.4825 -0.715353 20.9898 -1.17093 12.8854 17.3358 -3.81348 5.28978 -2.79652 2.90411 37.4502 -2.13421 12.5487 -1.60657 8.03345 -50.3563 0.211707 -17.4172 0.0647145 -0.312415 0.0639395 -6.20106 -251.182 -2.34654 -93.2332 -0.900678 -4.69295 -0.785903 -37.3033 -1780.75 11.9703 -625.891 5.74003 20.3154 4.97316 -230.222 490.1 -69.7061 154.334 -20.1433 -50.9026 -22.1935 45.4269 -575.489 -2385.19 0.361027 0.260258 2.51374 -0.184143 -2.3883 -1.04971 6.18891 0.0620415 1.93032 0.0352885 1.15771 11.2002 0.0963802 3.64518 -0.158109 2.22529 -102.056 2.77507 -36.6823 2.35815 -22.8542 -6.94121 -0.653913 -2.53119 -0.151198 -2.18413 173.891 2.73128 55.9736 2.70695 30.6775 79.5701 0.570708 25.4511 0.16304 0.364021 0.180972 7.81387 361.504 2.14749 118.688 0.786765 -3.30824 0.743534 38.5703 3107.54 -51.881 1093.31 -20.8531 -41.8422 -18.2677 401.792 -196.235 -13.1924 -69.5822 -2.05296 -3.57211 -3.86745 -26.0302 909.354 3688.36 0.035318 0.0317546 0.257921 -0.493528 0.147922 -0.0951507 0.605439 0.0988159 0.173822 0.00533319 0.0460913 1.36657 0.489797 0.338826 0.238865 0.00386913 -10.4714 -0.185085 -3.34429 0.669586 -1.90945 -18.6034 3.19796 -6.18704 1.89697 -3.53039 -10.7701 -1.33344 -4.01136 -1.27595 -2.69009 7.78405 0.850785 2.3611 0.300298 0.0517337 0.285939 0.612467 44.1079 10.5482 12.202 3.71566 5.15127 3.53824 2.3237 318.847 4.21392 103.663 1.59144 -12.9739 1.58254 32.7814 -525.935 57.9468 -175.24 21.4739 33.8166 20.4268 -58.4282 88.9588 380.72 -0.00683388 -0.00613814 -0.0494215 0.0946428 -0.0290418 0.0193544 -0.11715 0.0602618 -0.0226012 0.216667 -0.00841912 -0.264156 -0.0963149 -0.0587569 0.623336 -0.0652238 2.00647 -0.475401 0.664583 -1.334 0.260344 3.56752 -4.0883 1.1957 -1.65781 0.500024 2.11452 -2.23896 0.35428 -0.113463 -0.0971848 -1.50618 0.515782 -0.362299 0.146638 1.85595 0.186791 -0.0282587 -8.52603 -2.0742 -2.21366 -0.766429 13.4105 -0.637556 -0.316316 -61.0957 9.56292 -20.3459 3.53929 26.961 3.24563 -6.8517 100.857 -76.6074 33.7793 -25.5549 -30.874 -25.0852 11.3119 -17.2132 -73.648 -0.105501 -0.0682141 -0.934966 -0.776774 0.911976 1.04518 -1.80855 -0.36324 -0.580182 -0.0900281 -0.326104 -2.93561 -0.714273 -0.950041 -0.0879811 -0.551014 37.9588 -2.78573 13.0921 -1.59174 8.40992 -29.2802 3.44509 -9.65248 -0.943837 -5.51501 -66.4004 6.91894 -22.0752 4.89883 -12.8306 -23.2523 -3.1248 -7.57538 -1.04178 -0.789641 -1.0434 -2.39159 -94.7511 -15.3887 -30.993 -5.10788 -1.91775 -5.1266 -9.9156 -1155.82 54.8932 -395.45 18.1119 30.0698 18.4584 -137.502 -827.78 61.2694 -274.203 17.4082 -20.8362 21.542 -90.2972 -265.736 -1053.04 +9 0.0844311 0.0531042 0.628908 -0.713998 0.50795 -0.473369 1.46697 0.110369 0.595694 0.191145 0.158293 2.21795 -0.700966 0.681787 -0.584136 -0.0799802 -26.8079 0.324089 -8.62295 -1.24798 -5.03427 -28.0693 -5.08673 -10.7866 -3.31919 -6.67087 -34.6342 2.344 -12.5542 2.06605 -9.19634 19.1162 0.985877 7.31666 0.428719 1.69628 0.420126 3.11381 69.4762 -14.611 21.9776 -5.02099 -12.1739 -4.95071 6.50817 857.035 -4.73927 279.229 -1.5884 29.1791 -1.24799 88.8344 -827.612 -108.8 -306.222 -39.4398 -71.8606 -40.5623 -124.689 221.426 807.136 -0.0454356 -0.0257946 -0.347564 0.396471 -0.31667 0.293919 -0.789433 -0.211153 -0.370713 -0.373899 -0.125125 -1.07734 0.265489 -0.469137 -0.265666 -0.216844 14.8153 0.121641 4.77844 1.32914 2.71255 15.5864 3.635 6.67949 2.11068 3.83338 21.5919 -0.267723 8.031 -1.09666 5.3609 -10.2872 -1.84893 -4.37302 -0.648348 -3.26743 -0.740491 -2.09189 -33.7471 5.53099 -13.5565 1.6264 -5.55984 1.78259 -6.05716 -473.638 -3.79071 -154.592 -2.26108 -29.7542 -1.38849 -49.4009 459.56 76.3448 183.601 29.0759 45.1628 27.7762 83.178 -119.158 -425.579 0.326681 0.1382 2.6395 2.4309 -2.21936 -2.98862 5.676 0.680007 1.89537 0.287618 1.18032 5.77205 -0.0876147 2.21081 0.122343 1.65485 -112.511 3.75941 -35.5547 0.308256 -21.2467 95.5656 -6.27121 35.3631 -0.799965 21.1772 151.326 6.89853 52.314 4.16729 32.213 73.9643 6.01217 24.7522 2.23026 2.63689 2.13717 8.26941 180.807 -1.75879 66.3109 -0.225551 2.61886 -0.527874 26.1426 3596.94 -71.0251 1158.37 -23.0265 4.26143 -21.8216 359.374 2817.71 -93.2639 1015.82 -51.4482 6.80447 -36.2563 391.975 856.742 2910.92 0.365291 0.257586 2.50672 -0.138882 -2.17326 -1.10133 6.34684 -0.179893 2.1367 -0.0341701 1.18615 10.7583 0.377773 3.61526 0.16045 2.01291 -106.852 -0.794001 -35.8286 -0.0719472 -21.4674 -5.45983 -4.7313 -1.29881 -4.00985 -1.93828 148.182 -3.6841 52.2165 -2.75991 32.3222 82.7062 -1.44574 27.8281 -0.658045 -0.142265 -0.53186 9.52471 337 8.02112 113.04 2.44935 3.4699 2.63098 38.0228 3416 25.5641 1144.06 2.93698 11.8199 7.05169 385.094 -160.981 -94.7147 -43.8524 -32.1002 -80.1063 -31.1446 -6.6619 958 3579.8 0.207412 0.156166 1.31402 -0.383141 0.73264 -1.45042 3.60373 -0.248837 1.48601 -0.146593 0.963901 6.52245 0.448754 2.44923 0.60784 1.86223 -56.0115 -1.23377 -18.842 -0.0808994 -11.3398 -15.0623 5.11507 -8.37247 4.34316 -5.80413 -49.9545 0.2295 -13.4807 -0.556569 -6.62764 46.9605 -2.09527 18.1706 -0.777477 -1.18574 -0.722937 7.75056 204.313 9.45141 73.9084 3.16437 12.7658 3.27022 28.3817 1790.66 30.8253 601.006 8.50102 7.11636 9.63415 203.248 -444.108 95.8146 -215.12 29.7392 81.8201 31.1092 -119.125 543.951 2063.84 -0.339474 -0.256753 -2.20852 0.326382 1.25358 1.08125 -5.89828 0.0846284 -1.84814 -0.0751111 -1.04437 -10.7236 -0.395871 -3.49335 -0.163127 -2.04052 94.1407 0.397246 31.0025 -0.029967 18.2974 12.831 1.18799 3.45649 0.303176 2.13106 -85.4742 -2.21616 -30.3569 -0.959195 -20.1796 -76.8609 0.626411 -24.6665 0.394649 -0.796177 0.269576 -7.60806 -335.91 -8.39863 -110.373 -3.00086 -3.5254 -2.89008 -35.5442 -3009.64 -16.08 -995.94 -0.917865 -8.42409 -4.42986 -327.556 378.318 27.3803 111.001 12.083 8.98417 10.4215 25.8394 -890.294 -3381.56 0.0256238 0.0479221 0.0235085 -0.379572 0.0279051 0.400598 0.445208 -0.0387438 0.16051 -0.108391 0.129024 2.00151 0.597012 0.674176 0.509585 0.413681 -1.00207 0.726166 -0.466885 2.32962 -0.503789 -14.9221 3.03511 -5.01793 1.89602 -2.97606 -1.90269 -4.18658 0.385466 -2.25156 0.863513 5.80154 -0.328371 2.04438 -0.142502 -0.930787 -0.139667 0.751361 62.6965 12.492 21.0634 4.19248 10.6639 4.1924 7.16203 32.0358 -15.3958 13.5186 -4.89066 -49.5549 -4.67205 6.40733 -439.971 54.9741 -148.711 19.9589 33.7512 18.6037 -50.3094 67.2002 345.211 -0.0135057 -0.034311 0.0495476 0.289489 -1.63668 0.773624 -0.234658 -0.0751963 -0.118038 -0.124156 -0.0898322 -1.43303 0.163777 -0.653279 -0.00485604 -0.54517 -2.11202 1.82712 -0.488601 2.39869 -0.362701 11.3806 -3.13795 3.52159 -2.11406 2.5578 111.596 0.261263 37.3147 -0.106578 22.8972 -3.05784 -0.657587 -1.36802 -0.212031 -1.08431 -0.249616 -0.682412 -44.8891 3.40256 -18.6432 0.975812 -0.117288 1.04342 -8.62239 67.5204 -38.7706 17.9333 -13.7727 -50.92 -12.3644 2.94362 335.554 -58.1076 107.414 -23.0293 -38.872 -23.3474 33.1154 -35.4195 -210.486 0.0163774 0.0305824 0.0159196 -0.244003 0.0117123 0.257583 0.284553 0.141071 0.0723257 0.0912177 0.0148752 1.2773 -0.0670425 0.498607 -0.319061 0.275351 -0.678588 -1.25435 -0.112768 -1.05061 0.0931056 -9.59244 -0.637251 -2.79013 1.0054 -1.69535 -0.798593 -6.36083 -2.40887 -3.28257 -2.43188 3.70803 1.23078 1.04374 0.451155 0.799373 0.430054 0.209771 40.011 -1.38437 14.8698 -0.31484 -6.64881 -0.330077 5.96952 21.6942 26.7889 4.81951 8.44927 22.457 8.97105 0.0404829 -282.829 -15.5379 -87.0347 -7.09664 17.5012 -4.57936 -23.1653 42.9508 220.493 -0.4711 0.151127 -2.17323 -1.79316 -1.74066 2.55923 -8.18525 0.218008 -2.72914 -0.110642 -1.72867 6.31199 -0.477203 2.20581 -0.128949 1.4484 92.6363 -0.291236 30.3512 -3.14655 16.9027 -70.494 -8.64684 -22.0678 -3.88664 -13.4712 118.686 0.095555 41.4756 0.922013 25.9059 -106.663 1.74295 -35.6588 0.753416 -1.16055 0.640569 -11.9562 197.72 -9.88795 68.0907 -3.03678 -2.6229 -3.25384 24.1693 -2961.54 -1.28473 -976.703 4.49588 58.1446 0.712208 -318.393 -2078.49 -192.099 -670.341 -57.2118 -93.0158 -53.7065 -201.44 -1235.49 -3093.22 0.372799 -0.125386 1.72066 1.37737 1.88266 -2.32999 6.47729 -0.346065 2.34753 -0.085666 1.62386 -5.23687 0.202817 -1.12697 -0.218183 -0.195701 -73.3451 -0.881752 -24.1448 1.80081 -13.3565 54.1481 5.58972 16.7725 1.86319 10.2495 -128.368 0.647549 -42.8734 -0.853024 -25.2946 84.4061 -2.88693 29.8501 -1.02967 -0.586453 -1.0122 11.0013 -164.042 4.17113 -41.8093 1.17116 -4.61436 1.28146 -5.44972 2344.81 24.7245 775.741 5.99959 -31.3198 7.74068 254.558 1596.54 126.875 511.401 40.8984 49.3887 34.9116 151.045 977.691 2429.52 -0.711394 0.332703 -3.62753 -3.6782 0.191711 3.45984 -12.3603 0.0965079 -3.9085 -0.0439659 -2.47921 13.8957 0.135845 4.90333 -0.21687 3.14966 154.627 -3.6834 50.3161 -6.21034 28.2699 -144.6 -6.91167 -44.9741 -4.00593 -26.2233 -13.0717 -3.59709 -0.946203 -2.09654 2.78042 -161.068 0.610427 -51.9995 0.414826 -0.682996 0.316537 -16.0467 435.275 3.00745 150.887 0.806761 -4.37492 0.998096 54.0887 -4943.36 65.9992 -1622.93 26.5151 117.476 21.7533 -523.939 -4263.49 -181.26 -1369.29 -39.7043 -112.831 -44.7712 -411.995 -1865.68 -4341.62 -0.00344922 -0.00960652 0.0155342 0.00690938 -0.0845748 0.0329706 -0.0599293 0.0328529 -0.0172737 0.0882487 -0.00019011 -0.401226 -0.568498 -0.13569 -0.323923 -0.068944 -0.662161 -0.814351 -0.230822 -1.88532 -0.20792 0.271627 5.20716 0.0703531 2.69826 0.122344 5.76667 -0.0971488 2.1464 0.0337445 1.4179 -0.780943 0.284301 -0.237555 0.124326 0.765191 0.119453 -0.065703 -12.5682 -11.8769 -4.23375 -3.98331 -6.76894 -3.9082 -1.43469 21.169 17.4098 7.2771 5.3349 40.2457 5.12125 2.59234 8.00883 102.439 2.29443 37.4839 53.1022 37.8285 0.511969 -9.0458 -56.416 0.0199541 0.0330049 0.0417952 -0.375042 0.0726277 0.328987 0.346698 0.124471 0.128159 0.209103 0.0790913 1.37848 -0.222228 0.518894 0.0817343 0.318986 -1.78156 -2.16781 -0.701052 -2.86916 -0.425248 -14.744 -2.45772 -4.7683 -1.2172 -2.9575 -4.95206 -0.189658 -2.20426 0.642409 -1.34151 4.51785 1.08772 1.61952 0.353191 1.825 0.410528 0.614897 43.1803 -4.62386 15.6465 -1.35966 1.72213 -1.49335 6.03899 56.9558 46.3467 21.2847 15.979 61.322 14.6506 8.62116 -434.72 -52.9393 -143.206 -19.6818 -27.4015 -16.8659 -46.5281 52.3311 255.23 -0.00700415 -0.0116506 -0.0145843 0.130224 -0.020183 -0.115836 -0.121695 0.140399 -0.0236334 0.112898 -0.0132934 -0.486597 -0.070843 -0.179114 -0.0220903 -0.122457 0.621673 -1.18218 0.155315 -0.788494 0.0594048 5.11946 -1.19113 1.23614 0.468926 0.699617 1.37617 -6.83137 0.831882 -4.06485 0.588865 -1.58582 1.21745 -0.382977 0.463131 0.977825 0.433892 -0.0291433 -15.2424 -1.48539 -5.43849 -0.357908 -0.466705 -0.396091 -2.04139 -19.8746 25.1455 -5.52367 7.64162 16.7453 8.10924 -1.12047 150.945 -21.8059 41.4783 -12.2782 10.4243 -9.08383 7.46053 -18.3689 -89.7952 0.202902 0.282242 1.12185 -2.00025 -1.62641 0.795847 3.52537 -0.270884 1.29415 -0.343536 0.916702 11.7881 0.551622 3.31939 0.310005 1.82802 -47.8201 -3.29926 -15.8888 -2.41551 -9.01948 -78.6354 9.61905 -30.3998 7.23604 -21.2646 110.896 -1.35231 32.8444 -1.52401 17.6993 45.9393 -2.28825 16.3895 -0.756352 -2.89856 -0.783523 6.23121 369.257 11.6643 110.455 3.64709 6.60447 3.73022 28.6037 1528.79 74.1845 508.901 24.8597 56.0854 25.0821 169.013 -2318.54 164.386 -861.44 59.1131 123.697 58.274 -350.187 532.124 2427.07 -0.195504 -0.274425 -1.03942 1.97408 1.08651 -0.606403 -3.39684 0.233348 -1.38207 0.280047 -1.04218 -11.4616 -0.488162 -3.95444 -0.55259 -2.6315 44.3063 2.36296 14.9261 1.66028 8.40716 77.6065 -10.5848 29.0611 -8.24966 20.1834 -74.0827 -0.349172 -20.9638 -0.0836563 -12.0971 -44.2645 1.96453 -16.9656 0.696897 2.35014 0.683964 -7.14013 -359.03 -10.335 -122.578 -3.47802 -11.6668 -3.49565 -42.7176 -1416.45 -53.945 -475.87 -19.3557 -39.6509 -17.8809 -161.08 2288.2 -183.691 831.673 -64.9558 -143.863 -65.1713 327.583 -512.723 -2346.38 -0.175798 -0.248637 -0.889396 1.84841 0.185775 -0.172008 -3.05444 0.180629 -1.01486 0.133181 -0.612343 -10.3846 -0.435984 -2.92241 -0.331341 -1.60849 37.9115 2.67506 11.6914 2.54729 5.9816 72.6661 -11.5658 27.5858 -7.80853 18.0634 -12.6669 0.170662 0.679974 -0.950796 2.34418 -39.8027 1.51285 -13.2757 0.535087 1.0826 0.525683 -4.43143 -325.292 -9.23215 -97.2674 -3.18275 -7.03447 -2.96429 -25.101 -1212.01 -60.0798 -384.16 -20.4577 -57.9403 -20.6003 -114.921 2142.53 -204.527 786.094 -69.415 -136.357 -72.5024 311.338 -461.041 -2115.77 0.000450205 0.00126696 -0.00578123 -0.0120147 0.100617 -0.0466088 0.0078222 -0.0208578 -0.0045903 -0.0719354 -0.0225008 0.052916 0.388078 0.043818 0.224986 0.017062 0.246431 0.6352 0.145848 1.62541 0.300224 -0.472333 -4.05451 -0.124089 -1.93828 -0.265588 -6.86052 -1.36008 -3.82699 -1.82367 -2.88871 0.101932 -0.181056 -0.028458 -0.0804581 -0.62474 -0.080034 -0.0515879 1.65757 8.10489 1.09971 2.71255 4.69897 2.65119 0.724079 -7.87829 -13.558 -3.98588 -4.01957 -34.6661 -3.82601 -2.26053 -13.9266 -79.8455 -4.02423 -29.1808 -38.211 -29.9545 -0.897595 1.18069 7.40486 0.00676085 0.0209955 -0.10739 -0.199718 1.82084 -0.873837 0.117468 0.0639854 0.061221 0.110921 0.0530533 0.876899 -0.138649 0.378376 0.00328486 0.307818 4.57762 -1.77731 1.388 -2.30437 0.775566 -7.85147 2.79099 -2.40387 1.97038 -1.71532 -124.153 -0.183281 -40.5197 0.536556 -24.4746 1.53074 0.558032 0.703343 0.182294 0.96647 0.212702 0.360295 27.4685 -2.88465 10.9617 -0.828655 0.0783148 -0.890184 4.83735 -146.345 37.5096 -45.881 13.0308 48.6724 11.978 -13.3699 -231.498 52.3958 -73.5999 20.7796 36.8796 21.5552 -22.4061 17.7308 117.408 0.00369213 0.0105951 -0.0496323 -0.100513 0.858623 -0.400918 0.0641499 0.0739924 0.0172942 0.0572952 0.0146192 0.442517 -0.048247 0.102529 -0.145757 0.0541963 2.11563 -1.02395 0.781784 -0.789166 0.458036 -3.95145 1.35113 -1.47671 2.81151 -0.950513 -58.5446 -1.95503 -17.8028 -1.51359 -10.4225 0.835943 0.643983 0.243894 0.241974 0.499308 0.227224 0.0581394 13.8616 -1.00211 3.68535 -0.233514 -3.03895 -0.240068 0.616888 -67.6358 21.6524 -24.1948 6.39113 16.6159 7.02195 -9.15367 -116.507 25.3177 -42.2874 13.6398 54.3326 12.237 -16.3692 9.68287 61.3728 -0.176586 -0.2524 -0.883714 1.89488 0.291687 -0.27291 -3.06814 0.20168 -0.996747 0.0859779 -0.474322 -10.5417 -0.00053771 -3.2388 0.212238 -1.73031 37.6692 2.36611 12.9139 1.67077 7.41686 74.4929 -6.8572 25.8002 -4.23874 16.2427 -19.8885 2.33215 -5.12928 2.4518 -1.97212 -39.9812 1.69548 -13.1383 0.533957 0.672195 0.564287 -4.27924 -330.215 -0.140656 -104.423 0.349125 4.31535 0.0377489 -31.2018 -1204.27 -53.4755 -409.353 -17.2914 -39.2355 -17.5777 -141.689 2196.4 -111.399 757.127 -50.0397 -65.7573 -39.7092 270.239 -463.109 -2133.61 -0.199617 -0.280603 -1.09146 2.02239 1.63039 -0.839184 -3.46829 0.20143 -1.21111 0.141745 -0.760451 -11.7197 0.12354 -4.49296 0.314083 -2.99551 46.5245 1.18153 16.1413 0.221161 9.77777 79.506 2.82157 24.85 1.99462 15.56 -111.167 3.91228 -36.7788 2.8448 -21.8198 -45.1955 1.68593 -15.5848 0.565041 1.14692 0.586439 -5.5048 -367.114 2.43601 -134.724 1.0458 6.42914 0.929251 -53.0719 -1487.37 -28.9446 -509.668 -10.6256 -9.19246 -9.34069 -179.186 2344.2 80.4252 755.272 13.4957 57.95 22.3734 232.5 -523.508 -2397.01 -0.188941 -0.268783 -0.977036 1.97741 0.866678 -0.556476 -3.28281 0.164907 -0.918505 0.0404242 -0.5119 -11.226 0.135954 -3.5299 -0.0884395 -2.029 41.6472 1.82664 13.4087 0.939575 7.82168 77.7377 1.06766 24.1459 0.205245 15.5284 -59.0938 2.10427 -20.9344 1.72252 -12.809 -42.7785 1.37206 -12.772 0.457714 0.271224 0.483758 -3.25926 -351.649 2.7013 -112.89 1.06849 -1.97128 0.952344 -34.77 -1331.44 -42.2995 -434.064 -14.1316 -24.0345 -14.3002 -138.441 2292.07 45.3944 735.497 2.21293 22.3605 12.4156 225.71 -495.511 -2278.87 0.669617 -3.36102 -5.52032 3.31728 9.81755 4.43664 11.6344 1.30496 4.30791 1.85031 3.25328 -140.376 0.482181 -45.1096 0.410423 -27.0091 235.31 -4.67956 78.3855 -4.08883 47.4986 130.412 8.21936 54.9299 2.82219 40.6517 -669.403 -1.51593 -217.143 -1.50201 -128.417 151.609 11.5513 54.4097 4.6415 16.3577 4.63084 20.8519 -4397.23 8.34591 -1431.89 1.19796 7.01534 1.64396 -455.108 -7522.75 80.7053 -2508.44 27.8999 64.4924 24.1209 -836.4 3845.14 202.51 1517.37 88.7165 86.2178 79.2305 668.506 1756.12 -5520.52 -1.15692 3.3105 1.09499 -10.0011 -13.2009 4.3155 -20.1012 -1.50839 -7.80511 -1.47596 -5.81017 138.267 -2.27853 44.5857 -1.54566 26.0447 -46.6752 -2.73026 -16.44 -0.750378 -8.71899 -393.17 2.97455 -133.742 -1.83286 -86.391 900.091 0.950924 285.796 3.65525 167.689 -261.94 -13.4747 -97.1519 -4.79384 -13.3118 -5.15054 -38.9574 4331.14 -45.8851 1413.59 -14.8522 -30.7459 -14.7092 451.372 1492.19 61.9649 516.57 34.7404 20.4862 25.4598 185.068 -11592.5 -64.9783 -3948.31 -12.8555 -128.715 -29.9256 -1371.62 -3034.09 1668.94 -1.13093 2.77096 1.87749 -3.79275 -3.5472 -2.81229 -19.6496 -2.60347 -7.17798 -1.95206 -5.20477 115.732 -2.98258 36.4051 -2.15942 21.4978 -80.0299 0.523323 -25.1752 7.20464 -12.7557 -149.104 -3.8562 -59.8502 -6.36183 -37.125 241.863 5.13675 62.9041 1.43317 34.2799 -256.055 -22.9797 -91.0444 -8.75689 -17.4369 -8.58551 -34.3098 3625.25 -60.8643 1164.11 -19.0759 -43.8127 -19.1389 358.899 2558.52 -4.68127 821.503 -3.94705 -145.848 2.78766 252.685 -4396.27 -122.615 -1676.81 -91.4719 -160.201 -81.3342 -716.228 -2965.93 165.19 0.48204 0.0903367 3.04217 1.46227 -1.10726 -2.48515 8.37534 0.45645 2.71805 0.168986 1.5701 3.773 0.102326 1.17285 0.411545 0.660483 -129.676 5.98859 -43.8732 4.24926 -26.0468 57.4859 -7.50184 16.0732 -3.98368 9.20527 75.4978 1.1328 23.142 0.276834 12.9539 109.14 4.11983 35.8399 1.4556 1.67204 1.42149 11.5681 118.188 2.1832 37.6591 0.631126 8.6361 0.552249 11.5487 4145.68 -117.148 1396.78 -39.794 -78.081 -39.7996 475.599 1694.95 -129.41 508.857 -52.8492 -64.7529 -49.3724 128.753 1264.18 3937.24 0.310992 0.079021 1.83169 0.61402 1.0236 -2.20452 5.40342 0.0981028 1.89376 0.07769 1.2946 3.30039 0.381477 1.88797 0.230354 1.59429 -78.0777 1.82354 -26.6061 2.09975 -15.7628 24.1389 2.84765 7.37435 1.66439 4.37875 -69.7931 0.642905 -21.9236 0.958032 -12.7707 70.4124 0.951917 24.3403 0.286656 0.806529 0.30517 8.58853 103.383 8.0069 50.9437 2.75251 4.84705 2.80843 27.8676 2496.11 -32.5507 845.048 -11.3819 -37.2356 -12.059 290.316 711.725 63.5538 225.96 20.245 38.4065 19.9603 68.4409 815.599 2605.52 0.408746 0.105056 2.43419 0.943322 0.163785 -2.27881 7.10186 0.192262 2.11744 0.147721 1.2563 4.38779 0.284886 1.3519 -0.0882583 0.554453 -103.76 2.94839 -34.9298 2.77722 -20.659 37.0847 0.668336 11.6218 -0.48974 5.98943 -11.1676 0.919707 -3.59957 1.00604 -3.35352 92.5449 1.80124 28.7631 0.497266 1.45628 0.528483 8.15 137.445 6.00314 43.5437 2.20175 -1.79448 2.08133 12.9198 3317.16 -54.4477 1113.89 -20.6502 -49.2023 -19.8545 377.005 1093.43 24.7809 352.894 13.7515 -0.88409 6.71154 107.539 1071.96 3428.27 0.1346 0.084911 1.18388 0.990883 -1.14579 -1.3233 2.33865 -0.221459 0.836103 0.121724 0.498394 3.5464 2.02001 1.08103 1.2679 0.721314 -50.4641 -2.91788 -17.0715 1.6606 -10.7604 38.9544 24.4059 11.7624 16.1049 6.57228 78.1252 6.48983 26.2277 7.15441 16.0065 30.4751 -1.88076 10.6778 -0.820771 1.11443 -0.691237 3.91645 111.089 42.2273 34.9508 14.2238 26.5168 14.2255 10.2295 1613.32 66.27 543.521 19.5971 -30.5344 21.2129 184.84 1148.56 491.963 361.932 179.574 325.747 168.459 104.363 352.999 1287.53 -0.00381798 -0.0033237 -0.0278207 0.0512651 -0.017332 0.0122525 -0.0663364 -0.166982 0.00839363 -0.240372 0.0284067 -0.138818 0.259761 -0.148421 0.126367 -0.102425 1.18589 0.663685 0.482818 1.60732 0.200089 2.01538 4.77097 -0.505661 2.74423 -0.663148 1.18177 0.0481892 0.325006 0.102135 0.122309 -0.864435 -1.45186 -0.0239264 -0.461736 -2.08982 -0.519073 0.167321 -4.3484 5.42288 -3.5839 1.61098 2.63738 1.63748 -2.56251 -37.9122 -14.2411 -14.5126 -4.7233 -34.371 -4.42384 -6.13201 59.4226 94.413 -3.17619 33.9028 54.4168 34.5533 -16.7521 -10.0129 -39.406 -0.0426161 -0.0372343 -0.314449 0.578908 -0.188596 0.127543 -0.740445 -0.17873 -0.203292 -0.133791 -0.0143987 -1.55513 0.0528121 -0.56324 0.499686 -0.0859944 13.4037 0.511621 4.39797 0.375694 2.50044 22.7585 2.49848 6.96315 2.70667 3.82394 12.8593 2.68714 4.42429 1.54281 3.43256 -9.64879 -1.56636 -2.84706 -0.566401 -1.18033 -0.541928 -0.678007 -48.7136 1.08378 -17.189 0.132993 10.4177 0.145616 -6.36299 -428.511 -11.9882 -141.457 -3.39088 -9.29754 -3.95558 -46.2159 671.026 56.2568 213.245 26.4429 58.5687 22.3675 62.612 -111.764 -440.275 -1.26707 2.59399 0.708733 -1.18364 -2.70397 -4.25886 -22.0151 -1.59411 -8.08301 -1.84883 -5.35667 108.341 -2.84362 34.8279 -2.40706 21.1211 -30.2105 2.08357 -9.56057 1.71188 -5.04425 -46.5324 -9.35623 -20.9362 -7.07906 -15.2599 184.368 0.761874 57.4224 0.190741 33.8923 -286.88 -14.2547 -102.36 -5.45401 -16.5977 -5.5907 -38.8236 3393.72 -58.0532 1105.38 -17.9607 -49.0661 -18.1139 351.427 965.817 -41.964 311.328 -12.1061 -33.577 -11.6831 96.5449 -1371.99 -198.52 -567.686 -84.8449 -150.119 -81.1217 -268.166 -3322.98 -1424.25 1.14807 -2.34172 -0.661755 1.04469 2.69572 3.74968 19.9475 1.09385 7.73417 1.20556 5.42285 -97.8043 2.49991 -30.804 1.77211 -18.2524 28.208 -4.37199 8.99648 -2.86182 4.42096 41.0699 8.13489 18.8591 7.22169 13.4475 -183.805 -0.72424 -58.4763 -0.563317 -34.0219 259.937 9.87059 96.3112 3.88457 10.959 3.98945 38.6871 -3063.67 51.0048 -984.584 15.884 35.9233 15.9533 -304.228 -901.797 90.8991 -292.176 27.5506 58.2784 27.9654 -91.6214 1210.93 172.798 508.527 78.5709 151.635 74.7974 242.936 3010.9 1317.76 1.46841 -3.03009 -0.783131 1.46976 2.54058 5.15917 25.5132 1.52074 9.13335 1.54892 6.4351 -126.555 3.08695 -40.8391 2.4076 -24.4275 33.3818 -3.28843 10.3417 -4.00242 5.86904 57.7803 11.797 24.1611 8.97294 16.8679 -173.228 -2.22656 -51.8895 -0.238137 -30.3514 332.465 13.6818 116.592 5.14088 14.0775 5.28847 42.8225 -3964.26 62.9111 -1294.48 19.6911 48.8755 19.8248 -413.835 -1067.2 67.3867 -339.266 19.2217 82.0901 19.0204 -102.451 1703.63 250.029 668.822 117.321 189.997 108.866 296.146 3851 1575.18 -0.00420401 -0.00380754 -0.0306091 0.0626976 -0.0191567 0.0108415 -0.0730437 0.052013 -0.0176272 0.165594 -0.0404149 -0.159026 -0.68387 -0.0248215 -0.0784044 -0.0252363 1.30475 -0.26688 0.49975 -1.10678 0.410498 2.46482 -6.57618 0.540481 -2.6138 0.363487 1.30619 1.90709 0.0366784 1.45833 0.0930907 -0.951838 0.450509 -0.259771 0.196793 1.4368 0.185354 -0.0586797 -4.98141 -14.2832 -1.07329 -4.78524 -1.63908 -4.53675 0.0609124 -41.7122 5.58251 -15.2967 1.83838 23.4633 1.62538 -6.04138 72.6743 -128.49 18.8955 -48.0587 -50.7968 -46.0093 3.30912 -11.0253 -43.8562 0.0739045 0.0521239 0.656586 0.497295 -0.711244 -0.688979 1.28407 0.60792 0.342465 0.0499591 0.199562 2.17701 -0.75624 0.85141 -0.647988 0.510787 -27.9877 7.32448 -9.74013 1.02091 -6.12673 19.5501 -18.9417 8.14709 -10.3941 4.62448 48.4957 0.0402919 16.8519 -2.65707 9.6869 16.7328 5.30492 4.84976 1.6899 0.465289 1.76758 1.12741 68.1937 -15.7658 25.377 -4.62853 -13.5078 -4.94891 10.1623 894.753 -153.843 307.24 -52.3486 -19.0644 -52.4387 108.352 576.427 -366.188 225.75 -142.676 -199.702 -121.79 99.9602 193.82 724.285 -0.0595813 -0.0548219 -0.444413 0.908861 -0.251292 0.119718 -1.03521 -0.185715 -0.249732 -0.146955 -0.0988257 -2.28969 0.0916233 -0.421802 0.0696191 -0.307552 18.9436 0.253882 6.18984 0.372576 3.58015 35.7299 2.12488 12.0633 1.47285 6.35564 17.1342 2.83418 6.91593 1.90191 4.25235 -13.4899 -1.63247 -3.68083 -0.612451 -1.30186 -0.55721 -0.694175 -71.7235 1.88526 -16.7987 0.453699 1.42848 0.50075 -0.935191 -605.618 -6.94305 -199.372 -2.25611 -9.76439 -2.43108 -64.8446 1053.48 52.986 357.026 24.6403 37.3741 21.0104 123.922 -156.256 -624.261 0.184249 0.263361 0.927467 -1.95229 -0.5297 0.44596 3.20128 -0.0307978 0.963527 -0.0431442 0.584389 10.9995 0.283805 3.51984 0.0864607 2.12622 -39.5343 -1.51902 -13.3941 -1.16073 -7.85373 -76.7501 3.59889 -23.5324 0.684148 -14.7782 36.1172 1.67745 14.5784 -1.55409 8.81215 41.7161 -0.208508 13.0441 -0.0512836 -0.29684 -0.107338 3.77551 344.555 6.06175 111.89 1.81706 1.92745 1.87135 35.4308 1263.89 35.5723 426.229 11.3826 28.5446 11.4285 145.06 -2262.95 46.6433 -720.123 14.1671 -4.6454 16.0442 -214.399 483.205 2226.22 -0.206707 -0.286121 -1.19105 2.02368 2.27202 -1.03776 -3.59148 0.055591 -1.23964 0.105502 -0.795136 -11.9501 -0.487384 -4.54396 -0.0331953 -2.90704 50.7699 0.46072 17.4103 0.227466 10.6073 79.5567 -7.06866 25.0113 -2.23731 16.3753 -154.916 -4.10521 -51.4195 0.450636 -30.1488 -46.8009 0.416699 -16.0124 0.159831 0.829064 0.183067 -5.54789 -374.333 -10.3248 -136.594 -3.48208 -0.825639 -3.49049 -53.3713 -1623.09 -13.9253 -551.831 -5.7874 -9.73554 -3.87768 -190.954 2345.7 -113.965 758.613 -36.7424 -25.2226 -40.749 233.081 -542.103 -2468.13 0.172169 0.246651 0.84737 -1.86426 -0.0663664 0.190227 2.9914 -0.0977874 0.884451 0.00146061 0.366883 10.3016 0.378865 3.02155 0.0503431 1.48526 -36.1201 -1.89 -11.346 -1.91216 -6.04969 -73.2893 11.1509 -26.0634 4.62424 -17.0112 4.52514 1.99 1.79486 -0.405823 0.141731 38.9812 -0.794343 12.0507 -0.290513 0.0855475 -0.29611 3.36558 322.693 8.03833 99.0481 2.77592 1.16547 2.59899 27.4631 1154.74 43.2028 370.422 14.1449 44.2311 14.3052 113.777 -2160.91 196.175 -758.26 69.907 73.6185 69.1455 -277.328 451.526 2082.02 0.0267123 0.0461895 0.0424059 -0.452207 0.0596377 0.427232 0.46412 -0.0398984 0.132028 -0.0847631 0.068121 1.92915 0.588109 0.595966 0.142817 0.355472 -1.8076 0.749526 -0.586365 1.30073 -0.239743 -17.7775 3.2846 -5.63692 2.45996 -3.61906 -4.06635 -4.57068 -0.949826 -1.7731 -0.348369 6.04798 -0.338052 1.82455 -0.148213 -0.725066 -0.13924 0.482018 60.4297 12.3052 19.1777 4.1123 3.00382 3.94221 5.77094 57.788 -15.8285 18.9331 -5.02315 -27.5485 -4.58055 6.07606 -524.164 58.9817 -170.46 21.0449 44.163 19.7198 -53.9504 70.0548 347.997 0.00325039 0.00563313 0.00542095 -0.0552556 0.00428549 0.0526919 0.0564748 0.127759 0.0101655 0.128619 0.0191737 0.235274 -0.224693 0.106536 -0.131993 0.0898913 -0.231074 -2.18223 -0.0645014 -2.61765 -0.0826731 -2.17226 -2.48308 -0.0898224 -1.32146 -0.0173526 -0.292203 -0.144525 -0.00182423 -1.95614 0.170292 0.735927 1.11094 0.17076 0.361287 1.11874 0.395184 0.0091437 7.36983 -4.68937 3.04581 -1.38711 -2.7538 -1.42551 1.38926 7.38732 46.5287 2.19745 15.8699 55.8123 15.327 0.534757 -64.0481 -49.4905 -9.05535 -17.4289 -26.4873 -15.3695 5.1977 8.52437 42.3849 0.0120645 0.0337927 -0.0535686 -0.0520104 0.430977 -0.179492 0.209619 -0.109848 0.0612872 -0.0807801 0.030939 1.41139 0.0641058 0.42385 0.162281 0.223943 2.28342 1.24775 0.86436 0.918111 0.543945 -2.04467 -1.63393 -0.800262 -2.72667 -0.575229 -29.3859 -0.0941332 -9.60697 0.0212974 -5.9338 2.73155 -0.950424 0.838449 -0.357683 -0.696662 -0.336791 0.232709 44.211 1.35605 13.7765 0.342002 3.40456 0.348005 3.95051 -72.9999 -26.7781 -26.5521 -8.2661 -19.7876 -8.69018 -10.3109 -60.2865 -32.7591 -22.5919 -16.4475 -54.0787 -14.7823 -9.23061 31.6401 197.933 -0.253505 -0.245203 -1.58752 0.891097 0.32544 0.852193 -4.40458 0.0203141 -1.29628 -0.0265792 -0.741679 -10.2412 -0.116217 -3.22899 -0.213936 -1.79117 67.6697 1.70893 23.2277 0.575381 13.6489 35.0316 -4.55923 10.6239 -2.83224 7.08607 -22.1899 0.0260849 -10.8725 -1.36557 -7.14467 -57.3965 0.0952383 -17.6916 -0.0226876 -0.338181 0.08148 -4.98007 -320.799 -2.55269 -103.169 -0.545824 -4.5811 -0.714399 -31.9138 -2163.37 -41.8953 -735.987 -13.6323 -18.7776 -12.968 -255.278 1032.89 -78.619 326.388 -26.3335 -47.4133 -26.5793 95.019 -664.833 -2693.75 -0.321642 -0.285765 -2.24826 0.723464 2.66149 0.504437 -5.58845 -0.0498331 -1.8852 0.137503 -1.06161 -11.9353 0.250368 -4.58499 0.264356 -2.88208 95.8344 -0.420541 32.9037 -0.881244 19.2741 28.4414 5.99348 9.60572 3.4543 6.33833 -181.472 -0.769095 -59.6772 -1.31681 -37.3301 -72.8235 -0.535993 -24.5361 -0.256563 1.05843 -0.139228 -8.38215 -373.866 5.08191 -137.398 1.78518 5.38829 1.74718 -53.968 -3063.78 1.21252 -1042.49 -1.41509 9.55615 1.01793 -361.898 838.585 126.74 284.259 50.6621 74.604 46.1818 99.3905 -843.527 -3337.88 0.247596 0.239423 1.54779 -0.882435 -0.210415 -0.890868 4.30193 -0.0995969 1.16313 0.0119262 0.680078 9.99976 -0.142863 3.03125 0.22249 1.72606 -65.9764 -1.82102 -22.0311 -0.660216 -12.7636 -34.691 0.220856 -10.642 -0.378288 -7.05608 14.347 0.539915 7.68034 1.71647 5.44856 56.0588 -0.785892 16.385 -0.242999 0.208385 -0.323298 3.94842 313.238 -2.86065 98.1974 -1.08134 4.75708 -0.962595 28.5398 2109.24 44.1473 704.455 14.6802 20.4227 14.1144 236.072 -1022.85 -6.55103 -325.602 7.86281 -15.614 0.134619 -98.226 649.339 2630.76 +10 -0.787774 0.832453 -2.3433 -3.38866 -2.47718 2.12554 -14.0023 -0.492647 -5.20742 -0.448932 -3.45125 35.765 0.154005 11.4334 0.212655 6.43914 88.2944 -3.37644 27.1921 -2.43369 13.4055 -129.032 1.5645 -44.7885 -2.91006 -29.2497 173.747 0.0196146 60.284 -0.194625 37.3873 -186.663 -4.45717 -67.1272 -1.64066 -4.30744 -1.59507 -25.6503 1152.44 3.34684 373.909 1.13035 5.17115 0.972881 118.019 -2495.16 61.3964 -792.099 19.9681 41.3527 18.9338 -238.678 -3684.89 14.4682 -1264.04 12.8577 -67.902 6.26775 -444.176 -2211.9 -3636.71 -0.756432 0.794873 -2.23648 -3.21881 -2.56026 2.10274 -13.4452 -0.254637 -4.64875 -0.484491 -2.76201 34.1504 0.18317 12.1993 -0.0193097 7.79608 84.2694 -0.743629 25.77 -2.12769 13.1773 -122.564 -2.28773 -41.6403 -5.34559 -26.8333 179.573 -3.36432 62.2743 -2.69307 39.6292 -179.237 -2.33878 -61.3327 -0.885168 -4.61082 -0.843206 -21.5217 1100.41 3.97161 384.57 1.36817 0.160931 1.29042 140.077 -2381.42 11.8959 -752.553 1.83723 35.7928 1.8715 -224.233 -3500.19 -58.1055 -1183.49 -11.4966 -113.645 -17.5783 -405.162 -2123.9 -3507.16 0.703038 -0.734878 2.06228 2.94757 2.66241 -2.06833 12.4962 0.316735 4.45623 0.331247 2.83648 -31.5729 -0.2823 -10.7017 -0.428358 -6.40174 -77.7057 2.24794 -22.9804 2.39569 -11.3711 112.236 0.203194 38.7076 3.4041 25.1723 -186.738 2.16506 -63.8762 1.57223 -39.7245 166.585 2.88531 58.2087 1.09324 3.22738 0.960891 21.251 -1017.36 -6.09833 -343.152 -2.10508 -9.73414 -2.05484 -116.886 2195.93 -40.4013 679.197 -12.1547 -41.1763 -12.1049 191.576 3205.24 17.1925 1094.73 0.0937551 75.681 4.63819 381.492 1973.98 3272.79 0.0151568 0.0136814 0.109374 -0.207902 0.062249 -0.0422023 0.269406 -0.0106352 0.118228 -0.200926 0.060465 0.587798 0.0174312 0.25063 -0.674067 0.149577 -4.12113 0.0881759 -1.29849 1.03807 -0.687578 -7.91636 3.48915 -3.07151 1.99443 -1.77524 -4.36607 -2.7511 -1.54392 -2.00264 -0.893765 3.59142 -0.093 1.45183 -0.000316684 -1.77957 -0.0222473 0.648598 18.9403 0.375084 7.49258 0.128912 -14.4702 0.0482753 3.26181 116.461 -1.55783 37.5233 -0.847544 -19.3471 -0.661089 11.682 -226.076 65.4891 -83.7135 22.0623 37.2045 21.5449 -33.4863 42.5572 170.747 -0.0174906 -0.0157879 -0.126297 0.240057 -0.0717803 0.0485614 -0.310888 0.124986 -0.10014 0.379155 -0.0407424 -0.678301 0.0639184 -0.197119 1.13696 -0.0710477 4.75879 -0.419639 1.64015 -1.26929 0.859438 9.14074 -3.87533 3.14866 -2.32509 1.71279 5.03458 3.76747 1.81916 3.61368 0.974451 -4.14441 1.10904 -1.35283 0.389409 3.3626 0.370227 -0.42217 -21.8566 1.37234 -6.66772 0.489619 24.4124 0.391797 -1.77968 -134.481 7.7865 -45.9807 2.68995 23.6706 2.51876 -15.9906 261.042 -72.6961 89.0855 -25.379 -43.3814 -24.9453 31.1936 -49.11 -197.038 0.104389 0.0662947 0.92647 0.784129 -0.880788 -1.05081 1.85546 0.252041 0.630996 0.0301222 0.339936 2.84825 0.63055 0.97974 0.123505 0.538009 -34.9089 1.06211 -11.3764 0.577472 -7.74542 29.8576 0.24143 10.4939 3.93965 5.97217 61.7775 -7.20192 21.0552 -4.35366 12.138 24.7349 2.2504 8.37035 0.791222 0.309798 0.804238 2.8682 91.7777 13.5484 31.264 4.57931 2.70111 4.69701 10.8536 986.51 -19.1343 324.956 -6.14392 -9.10132 -5.58696 104.98 852.676 8.14103 294.97 8.83352 77.8979 4.24294 105.678 293.101 1081.19 0.440186 -0.18005 2.03415 1.79453 1.88475 -2.6415 7.8241 0.31901 2.84093 0.399797 1.85505 -7.73557 0.0364679 -1.79718 0.120337 -0.534367 -76.6456 3.39284 -26.1549 2.86087 -14.9425 68.3311 7.97486 21.6982 3.22372 13.7052 -132.194 1.7516 -43.1014 -0.776258 -25.275 104.302 2.8792 36.8971 1.04916 3.73061 1.02308 13.7176 -249.26 0.775054 -66.3564 0.282211 2.45464 0.265811 -11.1304 2165.97 -61.9975 735.645 -20.9109 -49.994 -20.8022 255.115 1951.4 159.943 630.932 56.2033 67.9942 52.2033 196.914 1235.95 2999.55 -0.619896 0.270855 -2.96014 -2.80172 -0.961008 3.03523 -11.0184 -0.341874 -3.45857 -0.459378 -2.03728 11.6369 -0.00439236 4.30144 0.0103509 2.93704 111.536 -3.21295 39.4336 -3.21324 22.8101 -106.682 -11.5295 -34.6757 -5.09658 -21.1054 67.404 -3.57753 21.3096 -2.74922 13.9745 -146.885 -3.1004 -47.142 -1.03541 -4.33258 -1.07424 -14.5194 374.969 -0.0818109 134.147 -0.0298861 0.418538 -0.0593668 50.9351 -3151.97 57.7332 -1096.38 20.4553 54.8554 20.395 -396.303 -3046.64 -232.171 -1000.26 -80.7557 -107.366 -76.764 -322.666 -1740.54 -4165.45 0.588542 -0.247725 2.77691 2.5818 1.21288 -2.94652 10.4611 0.378069 3.26638 0.304741 1.9756 -10.6431 -0.0863369 -3.77527 -0.31508 -2.4152 -104.632 4.50961 -37.5557 3.16824 -21.3286 98.3084 7.89361 30.9901 2.36377 18.9686 -85.07 1.68648 -29.0126 0.258517 -17.7568 139.455 3.41894 44.6042 1.17408 2.94564 1.11531 13.6953 -342.948 -1.86614 -119.279 -0.653643 -6.94788 -0.683386 -42.7998 2956.87 -82.3351 1039.12 -29.1972 -54.3592 -28.8964 382.629 2807.5 161.955 903.4 54.2494 54.5254 52.1482 278.835 1652.5 3986.76 -0.0106199 -0.0185823 -0.0213724 0.182503 0.0267455 -0.178451 -0.188764 0.00882819 -0.0883392 0.0894515 -0.0511999 -0.798357 -0.0171472 -0.279339 0.335055 -0.143371 0.805299 -0.234816 0.446578 -1.22929 0.287976 6.94926 -2.21485 3.16139 -1.50536 2.16124 -1.8759 6.05393 -0.00155771 1.48907 0.380956 -2.51639 0.0773951 -1.06614 0.00127835 0.790697 0.0199841 -0.505673 -25.7251 -0.369211 -8.86463 -0.125613 7.18409 -0.051848 -3.15354 -22.7574 4.40367 -10.9654 2.37858 23.1185 1.96055 -5.91196 198.457 -41.3429 82.3418 -13.9468 -27.987 -13.2906 38.2152 -29.8184 -150.164 -0.00842103 -0.0225764 0.028921 0.106836 -0.551583 0.240398 -0.14968 0.0741405 -0.0372071 0.155531 -0.0197746 -0.96996 0.0535859 -0.256147 0.494277 -0.175416 -1.08973 -1.3562 -0.381527 -2.00621 -0.392289 4.06805 2.62845 1.39709 1.30216 1.06321 38.6874 0.102264 12.5933 0.188742 7.62669 -1.99537 0.658063 -0.553522 0.230889 1.37885 0.21252 -0.107837 -31.2546 1.15007 -8.98201 0.409592 10.6016 0.32219 -2.02915 30.7953 25.5779 10.6413 8.71077 37.852 8.60689 3.67828 116.176 50.5253 39.567 17.4321 25.1855 17.3059 13.7009 -23.6445 -145.683 0.0592084 0.102786 0.0971742 -1.00611 0.106405 0.941827 1.0524 0.0466234 0.3254 0.021769 0.182424 4.41604 0.175993 1.33956 0.023377 0.765765 -3.66147 -0.217863 -1.14735 0.122707 -0.350909 -38.3102 -0.029214 -12.8642 0.664896 -7.94157 -7.46309 4.51624 -1.76839 4.6671 -0.891229 14.0295 0.420283 4.45879 0.146764 0.217342 0.143597 1.35077 142.296 3.78539 44.6178 1.27384 0.576627 1.27304 13.0628 103.472 4.19633 33.2191 1.22405 -2.12527 1.3377 9.87562 -1094.06 -5.10414 -367.044 -0.132379 8.94799 -1.31418 -124.152 166.245 834.439 -0.201762 -0.279189 -1.10774 1.96294 1.36689 -0.654425 -3.58622 0.055637 -1.21561 0.174353 -0.799592 -11.9949 -0.0704542 -4.24238 0.283929 -2.7682 41.739 1.11095 14.5067 1.43009 7.92985 74.7437 -4.96184 25.8143 -3.45979 16.7651 -95.872 -3.05096 -29.9662 1.79616 -17.4866 -47.8075 0.474257 -16.1428 0.14496 1.46816 0.152351 -5.49082 -386.506 -1.52641 -134.163 -0.505262 5.89705 -0.516362 -48.1759 -1179.53 -21.9769 -405.574 -7.80526 -29.0685 -7.85331 -143.812 2134.54 -85.5939 729.741 -29.0458 -58.6301 -29.5502 255.746 -566.504 -2602.31 0.199416 0.27662 1.08325 -1.95386 -1.21075 0.597685 3.54452 -0.0344962 1.07431 -0.207078 0.660508 11.8846 0.0729968 3.37754 -0.397516 2.03642 -40.8161 -0.494827 -14.2679 -0.648289 -7.66587 -74.3981 4.51329 -26.4477 2.87936 -16.9675 84.9209 2.64351 26.3271 0.398051 14.5393 47.2517 -0.286608 14.825 -0.092274 -1.75995 -0.0808742 4.32048 382.95 1.58091 115.189 0.525112 -8.33897 0.500369 30.1062 1153.45 10.3463 398.152 5.0397 14.2925 4.39322 142.253 -2124.66 77.0951 -740.697 25.3927 47.613 26.0885 -268.477 559.918 2574.35 0.182288 0.254965 0.94461 -1.85464 -0.378172 0.221718 3.24008 -0.0698181 0.955128 -0.0588258 0.510788 10.9541 0.0237564 3.29827 0.0755497 1.75314 -35.5924 -1.1466 -12.2829 -1.58368 -6.42023 -70.6198 7.3603 -24.4004 4.32393 -15.7337 26.5246 3.04074 5.15822 1.00271 0.886172 43.1931 -0.602239 13.3125 -0.186915 -0.449294 -0.187492 3.74157 352.97 0.522136 110.148 0.142582 1.80761 0.185159 31.9372 1005.83 22.4945 344.201 8.36606 31.649 8.22224 120.115 -2016.76 131.747 -689.675 41.5702 75.4817 43.8065 -241.663 511.825 2360.37 0.00865298 0.0241852 -0.0388484 -0.0243192 0.246474 -0.0988793 0.153803 -0.00756178 0.0623682 -0.0921669 0.039288 1.03908 0.0118777 0.395936 -0.424224 0.255659 1.46379 0.259394 0.401608 1.096 0.26121 -0.926013 -2.70722 -0.275482 -1.24186 -0.210521 -17.2874 0.153237 -6.28557 -0.124606 -4.19547 2.05033 -0.0663371 0.783273 -0.00315717 -0.815622 -0.0127894 0.325878 33.4818 0.256273 12.2329 0.0865307 -9.09554 0.0366458 4.78038 -41.366 -4.92362 -12.205 -2.6933 -20.7229 -2.61712 -2.96195 -26.4451 -51.6519 -8.19678 -17.0891 -23.7331 -17.2617 -2.3405 24.2957 153.044 -0.0232197 -0.0391125 -0.0435294 0.417672 -0.0715606 -0.37738 -0.412718 -0.0951109 -0.136019 -0.201661 -0.0790138 -1.68041 -0.0568637 -0.539167 -0.648855 -0.314068 1.64017 1.294 0.535245 1.86498 0.155925 15.9039 2.01329 5.38884 1.38172 3.42289 5.01917 -8.81337 1.51473 -6.13081 0.774071 -5.50191 -0.847601 -1.82332 -0.293246 -1.80158 -0.282826 -0.597981 -54.147 -1.22334 -17.6104 -0.43855 -13.9668 -0.344704 -5.55815 -46.3504 -24.4197 -15.2816 -8.506 -35.2192 -8.00747 -5.06699 454.184 40.2185 153.295 13.7428 27.8467 13.6623 52.2859 -65.1959 -323.179 0.000679693 0.00115133 0.00128907 -0.0121424 0.00145497 0.0111377 0.0120812 0.0492599 0.00758725 0.110111 0.00455155 0.0494649 0.184131 0.0324288 0.471229 0.0276625 -0.0485715 -0.268331 -0.00896766 -0.569734 0.0212042 -0.462351 0.0171889 -0.0984376 0.682341 0.0291482 -0.10205 4.6146 -0.109795 0.326546 -0.0804996 0.161054 0.437854 0.0854171 0.155767 0.978861 0.163535 0.0527155 1.59389 3.9555 0.874071 1.33739 10.1236 1.39559 0.521513 1.37261 5.0565 0.322873 1.52924 10.7361 1.38162 -0.00379265 -13.2039 0.272368 -3.34801 1.10834 12.9461 0.471276 -0.328049 1.90843 9.48195 0.434144 -0.0859458 2.23068 1.62996 1.43627 -2.71545 7.7167 -0.116674 2.73355 0.14904 1.65658 -3.69252 0.0364395 -0.748562 0.285422 -0.417138 -84.0508 -2.25129 -27.7101 0.171151 -15.1644 62.0648 1.6106 18.8089 3.4971 10.7067 -100.738 1.03022 -33.6161 0.734886 -20.4433 102.871 -0.993441 35.7829 -0.350808 1.49962 -0.351426 12.8417 -118.983 0.778802 -29.3266 0.26439 6.0691 0.246757 -3.0489 2375.24 44.522 788.412 14.7381 1.05668 14.1712 259.285 1772.45 38.0316 555.947 5.89825 72.5919 10.4987 162.168 1218.98 3269.32 0.562085 -0.129993 2.98561 2.36991 0.431485 -3.00032 9.99079 -0.0150463 3.29096 -0.0588386 2.07491 -5.58494 0.0660942 -2.26738 -0.640533 -1.33275 -112.496 -0.825832 -36.9552 0.489631 -19.7805 90.2402 -4.88512 28.885 -0.827773 17.5599 -30.2639 -3.2374 -11.2967 -2.54547 -7.37235 133.186 -0.0774353 44.1225 -0.111635 -0.296256 -0.0170997 14.4666 -179.961 1.41379 -68.742 0.491953 -13.8539 0.491623 -28.8608 3179.09 18.3804 1052.73 4.65574 -3.49453 4.37428 344.552 2577.08 -82.2935 837.602 -35.4864 -7.01893 -29.4737 265.39 1578.21 4169.26 0.503574 -0.102343 2.61464 1.98172 0.997603 -2.8454 8.9508 -0.186444 3.11573 0.209709 1.84855 -4.39702 -0.0974929 -1.36009 0.447043 -0.950036 -98.5181 -2.68857 -31.1076 -0.207817 -16.7656 75.4589 -1.51571 23.4492 0.847647 13.9593 -69.9707 2.0135 -23.16 1.47451 -14.7915 119.322 -1.60655 41.0168 -0.607804 2.0668 -0.575896 14.5014 -141.683 -2.09905 -44.9905 -0.739785 9.52912 -0.685577 -13.2774 2784.08 53.1232 898.266 16.3735 8.93323 16.0492 277.986 2154.96 -19.8992 686.991 -12.5609 23.4472 -7.78041 208.582 1413.93 3783.17 0.00827087 0.0251141 -0.126224 -0.241349 2.16275 -1.03481 0.147011 0.00555436 0.0652954 0.0748781 0.0443222 1.07899 -0.00489105 0.46957 0.36149 0.346789 4.75606 -0.18863 1.61596 -0.903393 1.08012 -9.18996 1.98927 -2.8723 0.762903 -1.90919 -151.693 1.68783 -50.5825 2.27936 -30.6693 1.95979 0.0501913 0.799176 0.00728199 0.668797 0.00990728 0.359569 34.7678 -0.103905 13.9578 -0.032294 7.7836 -0.00161519 6.19771 -134.404 3.43442 -45.5164 1.80794 16.7774 1.92494 -15.4936 -262.447 36.7822 -83.9808 11.9816 13.6345 12.3237 -25.7916 23.2228 153.062 -0.000246733 -0.000658091 0.00279953 0.00629084 -0.0498741 0.022644 -0.00438556 -0.0508922 0.00566771 -0.120581 0.00360786 -0.0282738 -0.0378689 0.0181908 -0.422741 0.0134401 -0.105485 1.13698 -0.248257 1.70434 -0.259375 0.239539 -2.27309 0.0837219 -1.04867 -0.00158286 3.49811 -2.73621 -0.880991 -3.12117 -1.56094 -0.0584634 -0.452317 0.0438409 -0.157415 -1.07174 -0.146255 0.0554563 -0.911055 -0.813518 0.289342 -0.29056 -9.08167 -0.224087 0.486838 2.98096 -21.4177 5.01138 -7.3583 -32.104 -7.15202 4.42693 6.84076 -43.2483 2.35756 -14.8028 -19.9421 -14.7945 0.829334 -0.692773 -4.25694 0.00484819 0.0132675 -0.0587912 -0.126901 1.03737 -0.476899 0.0861743 0.0255426 0.0227844 0.0457809 0.00327356 0.570017 0.118288 0.184877 0.196524 0.0819043 2.21522 -0.233075 0.862622 -0.203282 0.657872 -4.83208 -0.125731 -1.65681 1.09145 -1.1219 -72.7597 1.54014 -24.5673 0.799031 -15.0858 1.14878 0.227489 0.330792 0.0799191 0.408822 0.0793872 0.0777592 18.3674 2.54165 6.01631 0.856345 4.23129 0.875189 1.95035 -62.6011 4.3355 -23.2717 1.29091 3.71695 1.34333 -9.42411 -137.995 -2.96738 -46.9473 -1.76695 20.3118 -1.84743 -16.3214 13.6127 84.7882 -0.48204 -0.0903367 -3.04217 -1.46227 1.10726 2.48515 -8.56804 -0.0371769 -2.97093 0.139817 -1.86553 -3.88117 0.0787762 -1.92172 0.40706 -1.24631 114.627 -1.43571 37.5094 -0.654073 20.2656 -55.6794 4.01036 -16.6101 4.7034 -8.67766 -77.662 1.12788 -24.9033 0.58052 -15.3591 -114.22 -0.37867 -39.16 -0.159263 1.04821 -0.0661813 -13.7059 -125.061 1.68806 -55.2047 0.551565 8.67891 0.68674 -27.1676 -3239.32 24.173 -1069.93 8.13073 6.48401 8.48177 -348.613 -1590.1 69.7422 -493.731 24.5217 84.1534 22.4383 -140.686 -1353.47 -4260.38 -0.310992 -0.079021 -1.83169 -0.61402 -1.0236 2.20452 -5.52774 0.108313 -1.66181 -0.0729702 -0.993057 -3.39501 0.0960565 -0.57873 -0.396694 -0.272161 69.017 0.0598374 23.0508 -0.424685 12.3495 -23.3803 -2.58957 -7.15821 -0.116078 -4.15172 71.7938 -0.588101 23.284 -0.690056 14.1772 -73.6898 0.931469 -22.999 0.304823 -0.773911 0.30408 -6.6213 -109.396 2.0598 -24.6111 0.701527 -8.57889 0.637951 -0.258339 -1950.39 -2.8586 -652.989 -2.25329 4.48558 -1.1612 -218.801 -667.696 -52.0777 -210.815 -14.6454 -4.47463 -16.7245 -62.9096 -873.201 -2819 -0.408746 -0.105056 -2.43419 -0.943322 -0.163785 2.27881 -7.26526 -0.0778615 -2.4056 -0.0592504 -1.47136 -4.51358 -0.0516724 -1.39072 -0.0871944 -0.908688 91.7189 -1.17974 29.1328 -0.823272 15.4032 -35.9193 0.928286 -10.2676 1.76924 -5.47625 11.4877 -1.60422 2.42513 -1.55649 1.08677 -96.8524 -0.732906 -32.1961 -0.293847 -0.691398 -0.198534 -10.696 -145.439 -1.11488 -46.0666 -0.359193 -1.94918 -0.309414 -13.9773 -2591.94 19.9251 -839.515 5.52928 10.8385 6.17924 -262.034 -1025.78 13.4093 -309.986 2.39733 30.2049 3.29684 -82.4437 -1147.67 -3709.15 -0.085839 0.51176 0.260179 -4.58814 -10.8866 6.35652 -1.52575 0.311388 -0.556953 -0.23088 -0.351027 21.9869 -0.316256 6.35369 0.347075 3.4773 -9.80341 2.38524 -1.829 -1.07002 -0.479226 -174.704 -4.30313 -60.1446 0.167974 -38.9397 763.572 0.835861 246.654 7.34825 144.513 -20.3396 2.75879 -7.22141 1.16409 -2.0865 1.0226 -2.59331 708.475 -6.77002 215.362 -2.31262 7.82644 -2.31395 58.013 277.04 -44.6914 65.5252 -9.81778 20.6582 -9.74896 5.15664 -4989.22 -102.666 -1702 -42.4909 -13.7241 -36.0259 -593.23 -241.018 1032.53 0.783506 -1.95585 0.0730175 7.10478 11.6669 -4.03102 13.9265 1.25255 4.30222 1.8224 2.31676 -84.0301 0.00438765 -28.6983 0.453721 -18.0133 -2.75126 12.2411 -2.09697 10.6715 -0.946915 270.532 14.919 93.3953 9.38029 62.0964 -818.304 8.84794 -264.745 3.2583 -156.676 185.652 11.2102 58.9695 3.93744 16.5121 3.80968 17.7367 -2707.66 0.00366946 -917.93 0.0272146 8.33006 -0.0219143 -316.354 77.7494 -230.55 48.2252 -78.4171 -200.908 -73.7833 30.4425 7725.86 316.154 2640.53 116.059 204.793 110.707 924.537 2199.92 -210.446 -0.290171 0.242945 -0.929065 -1.42204 -2.50693 1.62299 -5.15765 -0.691578 -2.00096 -0.168108 -1.01931 10.4377 0.0996321 3.80974 0.343219 2.46323 35.0066 -3.50882 11.7516 -1.10866 7.85262 -54.1475 3.02066 -12.3192 -8.62559 -8.8711 175.833 -1.09359 64.5633 0.0483307 40.7744 -68.7561 -6.1753 -25.4621 -2.26888 -1.61103 -2.22317 -10.2704 336.331 2.15152 119.283 0.741486 7.5489 0.68712 44.4982 -989.273 65.227 -332.335 20.3299 19.1038 20.1707 -112.451 -1546.35 51.0813 -407.153 35.6019 -169.465 27.1436 -62.0101 -814.738 -1555.66 0.589434 -0.529493 1.89719 2.457 2.56716 -2.17438 10.4769 0.0517482 3.61995 0.372878 2.36425 -22.7488 0.0740399 -6.77363 -0.251588 -3.90636 -71.485 1.49863 -24.2406 2.7444 -13.4831 93.5561 8.68627 34.7861 6.46721 21.7152 -180.057 2.79716 -59.0527 -0.354549 -34.6721 139.667 0.518924 47.7701 0.155022 3.55155 0.10071 16.6188 -733.024 1.56598 -227.116 0.532946 -5.78805 0.472766 -64.4779 2020.14 -26.4406 683.225 -10.2651 -48.0626 -9.64611 233.115 2671.78 176.482 960.521 64.7464 132.189 62.6184 367.005 1655.01 3037.93 -0.607421 0.54533 -1.95754 -2.54073 -2.55808 2.19531 -10.7966 0.126346 -3.56785 -0.411238 -2.19571 23.4292 -0.0114805 8.00185 0.0590414 5.06014 73.7589 -0.118286 24.1528 -2.64592 13.3758 -96.7443 -9.18837 -34.9304 -6.74805 -21.7352 179.421 -2.88834 59.4014 0.0718638 35.7439 -143.929 1.06204 -47.783 0.465282 -3.89972 0.353649 -15.755 754.949 -0.221364 255.941 -0.0656952 1.6633 -0.225386 88.2448 -2084.4 0.378247 -688.778 2.37772 46.0916 0.861453 -225.393 -2762.83 -186.419 -973.433 -68.3747 -137.845 -66.8109 -360.454 -1705.51 -3131.72 -0.87987 0.860763 -3.02677 -4.19802 -1.63717 2.61219 -15.6393 -0.193904 -4.94196 -0.559049 -3.14914 36.9813 -0.179676 12.4602 0.535568 7.68812 114.047 -3.22908 39.7784 -5.10574 22.3887 -159.85 -11.7794 -57.535 -8.58278 -35.4943 114.829 1.03857 36.5052 0.800018 22.9188 -208.485 -1.81139 -67.2051 -0.515589 -5.32322 -0.501481 -20.872 1191.63 -3.81989 400.329 -1.25405 12.1284 -1.34385 135.239 -3222.92 57.9742 -1110.83 22.7387 90.3818 20.7157 -394.127 -4565 -243.24 -1604.96 -90.695 -178.888 -87.8196 -591.238 -2470.49 -4296.03 -0.0930982 -0.0602983 -0.827649 -0.690679 0.801773 0.930308 -1.65478 0.0472721 -0.528849 -0.306735 -0.314077 -2.59062 -0.0404233 -0.898892 -0.918824 -0.583303 31.1853 0.818649 10.3559 -1.89891 6.93415 -26.2993 -13.4001 -9.10228 -9.44239 -5.21523 -56.2354 -9.90468 -18.8108 -12.408 -11.3174 -22.0597 0.410797 -7.16375 0.0226788 -2.76358 0.124283 -2.26647 -83.4763 -0.871153 -28.6031 -0.290699 -19.7816 -0.0968446 -10.0413 -881.285 -16.2054 -293.929 -8.6018 34.1865 -6.8993 -98.3703 -751.056 -258.243 -257.133 -86.5264 -182.318 -83.4244 -90.3882 -261.4 -968.235 -0.0151598 -0.0137846 -0.109356 0.211588 -0.0620275 0.0405099 -0.269459 0.126681 -0.0492903 0.255323 -0.00278316 -0.592235 0.0670497 -0.0696521 0.626005 0.0118553 4.12048 -0.40462 1.59357 -1.38765 0.936718 8.05674 -3.86495 2.70429 -2.02785 1.54215 4.35054 3.69049 1.93744 2.26196 1.17908 -3.59212 1.12433 -0.839242 0.39015 2.26301 0.342627 -0.0467369 -19.0833 1.4397 -3.62078 0.5132 13.4377 0.373024 0.601301 -116.443 7.51956 -43.0804 2.52896 25.933 2.57826 -17.2757 230.085 -72.6271 77.1696 -23.9143 -37.8272 -24.4407 26.0671 -42.5655 -171.122 -0.0246353 -0.0224017 -0.178291 0.344869 -0.100397 0.0648146 -0.43788 -0.0639785 -0.13093 -0.040625 -0.0445011 -0.962453 -0.213091 -0.223094 -0.0348688 -0.0892029 6.71791 0.0924998 2.14297 -0.178243 1.1587 13.1317 0.0298434 4.6312 1.04716 2.66908 7.04173 -2.03836 2.65267 -2.08484 1.72512 -5.83734 -0.571061 -1.81555 -0.200468 -0.370979 -0.19184 -0.527847 -31.0127 -4.57858 -8.24507 -1.54304 -0.765267 -1.52235 -1.41218 -189.845 -1.91119 -61.6623 -0.579128 3.01588 -0.694123 -19.4706 375.017 2.1271 130.034 -1.10353 21.2085 -0.818122 46.7588 -69.1706 -278.084 -0.165169 -0.253496 -0.739205 2.07202 0.564165 -0.720293 -2.93579 0.111149 -1.01708 0.186365 -0.645399 -10.8911 0.107325 -4.02128 0.620101 -2.67196 27.8528 1.02562 9.67005 0.501197 4.98634 78.8972 -5.07609 25.4518 -2.14203 16.274 -39.5698 -4.19892 -12.216 -0.128949 -6.54742 -39.1368 0.971271 -13.41 0.307165 1.58967 0.307465 -4.71073 -350.938 2.29379 -125.453 0.772698 13.1372 0.75408 -47.3503 -787.109 -20.0211 -270.448 -6.79321 -10.8611 -6.94924 -96.0626 2253.15 -87.2759 736.079 -25.9355 -33.1394 -28.1396 235.22 -463.759 -2214.98 0.166525 0.255275 0.752116 -2.08206 -0.666956 0.768092 2.9599 -0.102133 0.873025 -0.123735 0.484735 10.9675 -0.10996 3.27668 -0.273445 1.75269 -28.3393 -0.514318 -10.1025 -0.247201 -5.43748 -79.2793 4.83595 -25.1671 2.1624 -16.3824 46.7795 3.90733 14.9895 -0.587495 7.78008 39.4581 -0.891011 12.1657 -0.296008 -1.03251 -0.268148 3.40526 353.4 -2.3503 109.732 -0.797163 -5.68917 -0.744881 31.1558 800.857 10.4005 280.137 4.59549 6.10065 3.881 102.53 -2264.06 82.6587 -731.876 23.42 33.4902 25.2385 -228.515 467.566 2232.13 -0.164337 -0.252384 -0.731702 2.06563 0.505005 -0.69184 -2.92102 0.104566 -0.863333 0.0808262 -0.474235 -10.8433 0.106038 -3.39171 0.182843 -1.8403 27.5701 1.00127 9.47407 0.962969 4.95001 78.6539 -7.8923 25.9563 -3.90184 16.7689 -35.4204 -4.33662 -9.22436 -0.579819 -3.23346 -38.9398 0.912849 -12.0217 0.290344 0.652056 0.28221 -3.40404 -349.398 2.26619 -111.758 0.791656 3.74497 0.723093 -34.2964 -779.12 -19.5552 -265.86 -7.13568 -19.5464 -7.0611 -92.1509 2246.2 -140.922 744.907 -44.3449 -66.6674 -45.9816 245.749 -461.425 -2204.38 -0.0245422 -0.0219447 -0.178164 0.335493 -0.103036 0.0700416 -0.436226 -0.007713 -0.199352 -0.220422 -0.106855 -0.94282 0.0156506 -0.507623 -0.947081 -0.350538 6.71313 0.160195 2.0269 0.730257 1.06078 12.7747 3.53318 4.08479 1.8838 2.10358 7.22684 -2.8414 1.72737 -2.92142 1.02744 -5.81528 -0.071005 -2.42117 0.0041893 -1.96885 0.0112307 -1.12432 -30.38 0.335185 -14.2868 0.112495 -20.3608 0.0683838 -7.5109 -189.71 -3.18642 -59.4605 -1.38021 -14.0998 -1.78619 -17.349 364.821 68.7837 118.492 22.021 37.1025 22.6243 37.2815 -68.9092 -275.769 0.113498 0.0718679 1.0048 0.849019 -0.958459 -1.1362 2.01737 -0.487632 0.6549 0.111195 0.347808 3.08769 -0.193322 0.964513 0.799769 0.495992 -37.8604 -4.83597 -13.2058 0.0308647 -9.02519 32.3285 14.4309 10.7048 9.74072 5.69778 67.2252 13.4284 21.8341 14.2436 12.4099 26.8934 -4.32235 8.82385 -1.49462 1.03399 -1.43375 2.84791 99.4932 -4.14955 31.7959 -1.48342 17.2324 -1.14825 9.69636 1069.92 92.0581 368.775 32.4453 1.34694 31.1404 131.381 923.238 278.584 306.863 95.2067 188.582 94.9991 101.239 318.679 1174.82 0.0155511 0.0139033 0.112561 -0.21201 0.0655428 -0.0449855 0.276414 -0.0676215 0.102336 -0.191975 0.0535525 0.597334 -0.214537 0.246007 -0.714644 0.164074 -4.24124 0.0254448 -1.36295 0.339633 -0.648703 -8.0728 -0.053679 -2.57216 -0.14939 -1.10305 -4.5971 -1.86728 -1.65457 -0.373493 -0.787309 3.68484 -0.599413 1.32103 -0.205125 -1.69986 -0.218326 0.510321 19.2476 -4.60797 7.42748 -1.55749 -15.3417 -1.61221 3.17282 119.856 -0.372982 39.1183 -0.0145225 -6.18257 0.0557706 12.5454 -230.543 -1.98033 -74.7052 -2.68689 -3.62613 -1.25318 -23.2858 43.6642 174.734 0.32372 0.0598541 1.83115 0.742857 1.13872 -2.21794 5.75396 -0.24674 2.14077 -0.185915 1.44332 2.57154 -0.0702251 1.44386 -0.26647 1.43272 -68.9967 -3.01914 -21.6973 -1.53282 -11.1288 28.2861 1.54756 10.2399 -0.687932 7.05409 -79.8686 0.956732 -25.9535 0.835562 -14.9766 76.7055 -2.16043 27.5925 -0.707303 -1.52174 -0.730882 10.5474 82.8614 -1.50578 40.2415 -0.505317 -5.68087 -0.52192 21.6962 1949.82 58.6104 627.425 19.7665 32.3922 18.621 195.159 807.795 32.8215 285.125 6.84905 -10.3575 8.74337 105.187 908.936 2858.35 0.529389 0.0337462 3.32485 1.99249 -1.35948 -2.79106 9.40964 -0.333361 3.40787 -0.447178 2.20491 1.44985 -0.135247 0.296973 -0.45382 -0.0424836 -125.279 -3.10066 -38.6583 -2.79534 -19.989 75.8689 -4.94211 25.2736 -4.82374 14.6201 95.3524 -2.38473 30.534 -3.40938 17.3975 125.439 -2.90966 44.2963 -1.05019 -3.76071 -0.971814 16.4376 46.718 -2.90377 11.5806 -0.97618 -9.72439 -0.908238 1.15319 3540.32 61.5582 1125.32 19.599 59.0444 17.8389 340.034 2166.67 -85.0848 723.033 -31.0531 -84.4891 -30.2903 240.709 1486.41 4456.72 -0.388568 -0.0750576 -2.20268 -0.952086 -0.737138 2.29669 -6.90661 0.217737 -2.5101 0.00148147 -1.58623 -3.22473 -0.0393129 -1.27782 -0.580677 -0.753119 82.9959 3.23911 25.0639 1.9791 12.5436 -36.253 1.63162 -12.7803 2.1092 -8.00313 51.702 -2.51066 16.6459 -2.04473 10.1544 -92.0713 1.89618 -32.5909 0.670529 -0.143522 0.670949 -12.1659 -103.909 -0.847985 -39.0179 -0.2489 -12.5283 -0.339226 -16.1233 -2345.43 -63.1059 -735.215 -20.4927 -41.5131 -19.4666 -214.303 -1035.31 26.7602 -358.888 7.60879 36.6449 9.50055 -128.136 -1091.02 -3441.85 0.0312796 0.0522882 0.0619546 -0.573993 0.101595 0.510775 0.55598 0.00856142 0.203425 0.0993972 0.121673 2.24648 -0.012616 0.843533 0.509129 0.520377 -2.33441 -0.233672 -0.794582 -0.849836 -0.325748 -21.8562 -1.74252 -7.18045 -1.31111 -4.50775 -7.12573 6.33298 -2.63177 3.84724 -1.47236 7.41171 0.0792198 2.63567 0.00568129 0.895982 0.00697678 0.988011 72.3873 -0.268591 26.1793 -0.090298 10.9748 -0.0497966 10.089 65.9695 4.46087 22.3676 2.32517 16.1296 2.87024 7.73941 -624.17 -35.77 -206.38 -12.1068 -27.0788 -11.5704 -67.6381 87.8264 433.999 0.00486043 0.00822118 0.00967113 -0.0874596 0.00701499 0.0802888 0.0863918 -0.0978382 0.0506738 -0.136453 0.0371337 0.35321 -0.0581248 0.169997 -0.327209 0.117559 -0.364403 1.29503 -0.25965 2.00417 -0.168238 -3.33024 2.0949 -0.962068 1.51277 -0.538104 -0.492023 -8.79735 -0.896256 -2.10951 -0.596174 1.15168 -0.869027 0.578976 -0.302026 -1.21074 -0.274566 0.322217 11.3813 -1.24824 4.91889 -0.444927 -7.02304 -0.330549 2.38402 10.2979 -24.3888 6.04654 -8.40045 -37.7395 -8.3557 3.76617 -95.1051 39.4888 -28.9327 14.6547 28.4786 13.8209 -7.76753 13.647 67.7644 -0.00579165 -0.0162293 0.0255596 0.0215462 -0.184283 0.0746098 -0.102944 -0.0393676 -0.029685 -0.057955 -0.0103696 -0.697265 -0.17397 -0.2304 -0.238036 -0.123635 -0.963073 0.294099 -0.384194 0.23462 -0.345262 0.820422 0.0698613 0.26586 -0.983785 0.2055 12.9254 0.0373145 4.36751 0.0440266 2.66746 -1.37233 -0.35045 -0.417087 -0.123239 -0.517396 -0.123381 -0.113021 -22.4677 -3.73791 -7.45069 -1.26143 -5.12517 -1.28536 -2.46328 27.216 -5.51659 10.2901 -1.66382 -4.37112 -1.64549 4.2581 23.4297 1.42746 7.67699 1.82724 -18.6505 1.56648 2.48226 -16.2617 -102.577 +11 -0.0921567 -0.16063 -0.162342 1.57119 -0.0864317 -1.44229 -1.63219 -0.144681 -0.613214 -0.257508 -0.339434 -6.73372 0.00205138 -2.54076 -0.371725 -1.49969 6.68142 1.3973 2.25853 1.50582 0.834615 60.2484 1.78512 19.6611 0.604963 11.8864 5.72835 -11.6182 3.02292 -10.2435 1.78298 -21.6808 -1.31782 -7.85912 -0.415597 -2.33487 -0.500374 -3.05297 -211.713 0.00186887 -76.8438 -0.0374128 -7.86888 -0.0951294 -29.884 -206.238 -29.1865 -69.4852 -9.65377 -31.4733 -9.10843 -23.4853 1732.7 53.3469 572.894 14.487 26.3656 15.2988 188.525 -255.993 -1245.14 -0.00520235 -0.0102968 -0.00427467 0.19326 -0.705057 0.312824 -0.0921388 -0.0405506 -0.0550413 -0.124702 -0.0781892 -0.43165 0.386184 -0.173079 0.0950977 -0.149282 0.17593 0.663894 0.216776 1.67637 0.462878 7.41066 -3.3994 2.54435 -2.18896 1.56333 46.7284 -1.67629 14.7722 -1.06764 8.62326 -1.2239 -0.361162 -0.624527 -0.140934 -1.10737 -0.148848 -0.35015 -13.5714 8.09195 -5.13988 2.64268 1.98833 2.70754 -2.16836 -5.43051 -13.6732 -5.06672 -4.59764 -34.5097 -4.65328 -3.95881 213.125 -62.8241 72.8828 -21.7674 -40.1522 -22.6414 25.243 -14.4511 -74.3302 0.0213068 0.0373369 0.0564192 -0.367193 -0.182459 0.369069 0.377365 -0.135439 0.0648766 -0.0530419 0.0409391 1.56519 0.146268 0.566165 0.334814 0.369341 -2.32202 1.29531 -0.586243 0.988704 -0.27663 -14.0803 1.4961 -2.81819 -0.334999 -1.383 12.0927 5.98378 4.41695 3.34049 2.7736 5.01264 -1.19092 1.13606 -0.49507 -0.457112 -0.459748 0.0173241 49.2107 3.0754 17.3499 0.938713 7.03582 0.952427 6.38419 71.6746 -26.5049 20.0601 -8.34601 -20.1769 -8.47074 4.10098 -404.937 24.2158 -99.8235 17.3664 -9.87391 12.65 -9.22776 59.186 288.534 -1.09127 2.16584 0.412574 -1.2674 -2.82846 -3.18141 -19.3275 -1.03106 -7.10363 -1.37835 -4.94595 90.7937 -1.40007 28.9312 -0.669712 17.0575 -16.9801 2.65955 -4.41773 1.31619 -2.00554 -48.5994 -9.09859 -21.5299 -7.73212 -15.4043 187.459 -4.93732 59.5836 -3.69035 35.4017 -256.732 -9.56383 -91.6667 -3.66202 -12.8514 -3.83205 -34.681 2854.61 -28.7915 924.462 -9.01269 -12.9942 -9.03256 290.137 524.131 -53.6296 149.383 -14.9522 -25.8496 -15.97 32.1546 -1397.68 -189.87 -570.841 -82.3373 -160.158 -80.7936 -262.518 -3031.32 -1371.28 1.11333 -2.21149 -0.416738 1.29707 2.84191 3.26668 19.7183 1.49155 7.40173 1.63379 4.96326 -92.7075 1.61778 -29.6187 0.939534 -17.6716 17.1515 -1.10091 6.55699 -1.16255 3.27548 49.7369 9.29466 20.991 7.49248 14.7246 -188.35 5.81463 -60.2206 4.83786 -35.5075 261.923 13.6505 94.8881 5.22508 15.1265 5.33331 36.8277 -2914.78 33.3431 -945.576 10.3305 18.6277 10.3745 -297.84 -529.422 21.5444 -193.995 6.98675 22.6754 6.95633 -76.2747 1430.39 193.99 564.207 80.2911 155.842 78.6761 250.581 3092.61 1392.88 -1.52727 3.08761 0.486449 -2.02123 -2.53213 -4.99055 -27.0494 -1.91875 -9.39675 -1.85162 -6.41831 129.435 -1.96739 42.2968 -0.992097 25.3354 -20.0205 2.84288 -6.95674 2.46364 -4.01914 -77.5052 -14.5722 -30.4772 -10.944 -21.5285 167.82 -3.38771 49.6344 -2.92478 29.1466 -359.305 -17.5979 -123.464 -6.57092 -17.3003 -6.65809 -43.4818 4069.52 -40.4468 1339.97 -12.6528 -19.3075 -12.7448 435.935 617.982 -57.2053 212.101 -17.2091 -49.2409 -18.3053 74.8994 -2228.99 -303.988 -836.39 -135.576 -228.823 -125.848 -344.873 -4242.43 -1733.58 -1.75474e-05 -1.49746e-05 -0.000130483 0.000254357 -9.36081e-05 5.79205e-05 -0.000310782 0.217459 0.0045373 0.480463 -0.0757675 -0.00062775 -0.00686256 -0.0302194 0.6833 -0.0851592 0.00537023 -0.559206 0.12489 -1.08844 0.363449 0.00975346 -4.73208 -0.401258 -4.23947 -0.039106 0.00620397 7.3165 -0.645014 5.80595 -0.66624 -0.0041282 1.9257 0.0397176 0.643655 4.25473 0.740751 0.0525353 -0.0197368 -0.143846 -0.635611 0.00971827 14.3223 0.0721974 -0.657853 -0.165765 11.5071 -2.58851 3.9446 22.3977 3.61614 -2.61576 0.280502 -90.7241 -7.66151 -31.8984 -81.2801 -32.5437 -8.12365 -0.0487431 -0.185767 -0.0759445 -0.0688043 -0.571255 1.11431 -0.333762 0.163403 -1.34505 -0.0879989 -0.573684 -0.233856 -0.214451 -2.88433 0.490839 -1.18545 0.400586 -0.439799 23.5109 -0.0177511 7.94852 1.6088 4.4825 42.7288 5.37321 15.6763 4.22531 9.08194 22.1204 -5.58524 7.19205 -3.40607 4.7469 -17.8667 -0.809428 -7.08179 -0.318817 -2.11583 -0.337222 -3.14494 -90.6853 10.2706 -34.9515 3.3826 8.36331 3.51485 -14.9002 -725.72 -1.15682 -244.53 -0.44979 -34.8168 -0.868809 -83.3552 1228.85 116.58 439.519 40.2873 91.4837 42.7103 167.421 -210.958 -817.124 -0.129965 -0.0903619 -1.14328 -0.835706 1.27011 1.16353 -2.30182 -0.587636 -0.845201 -0.333589 -0.478082 -3.78805 0.379158 -1.60033 -0.114343 -1.03587 47.0535 -4.49511 14.9056 -1.08661 9.49384 -32.0456 8.964 -12.6881 0.614165 -7.83955 -84.1782 -13.6679 -30.179 -7.56083 -18.2352 -30.5757 -5.25542 -10.9099 -2.00677 -3.03097 -1.91999 -4.11163 -119.099 7.92418 -46.8131 2.43163 -2.44021 2.54858 -20.4523 -1452.42 89.4553 -468.768 29.0986 18.9372 30.1575 -146.083 -921.607 161.695 -347.483 77.7115 3.92094 59.719 -145.53 -361.017 -1308.34 0.335518 0.28716 2.35801 -0.614261 -2.81325 -0.521588 5.94237 -0.0268407 1.92804 -0.179848 1.06019 12.038 -0.296944 4.44037 -0.422007 2.69989 -97.0476 1.47342 -34.1083 1.80449 -20.2816 -23.5542 -4.79472 -8.04514 -2.38056 -5.15546 186.451 3.55126 60.4603 3.43113 35.4408 78.934 -0.104472 25.9163 0.0013858 -1.39421 -0.0694543 8.42533 378.481 -6.15053 135.241 -1.94747 -8.70711 -2.05895 51.1345 2995.61 -24.0374 1036.09 -9.31765 -30.0725 -9.08174 370.846 -677.4 -99.4036 -230.849 -37.6789 -51.4151 -35.3991 -81.3683 932.001 3554.73 0.173294 0.160257 1.08188 -0.664086 0.731738 -1.15156 3.06922 -0.0901435 1.02397 -0.139105 0.70028 6.71809 0.221946 2.55202 -0.0699646 1.87134 -44.5265 -0.167796 -15.7809 0.79338 -9.31752 -25.4648 3.90652 -7.8389 2.38 -4.87279 -48.4967 2.09433 -15.6971 2.17515 -9.39482 40.7692 -0.72946 13.635 -0.20461 -1.12935 -0.283432 4.58721 211.221 4.69311 77.0249 1.39012 -1.38929 1.38249 30.2307 1374.42 6.33561 478.078 0.404655 -13.0868 1.05524 173.026 -732.347 66.8172 -233.109 19.4449 39.3899 21.455 -68.4855 481.377 1875.26 -0.305919 -0.288196 -1.94547 0.859422 1.36983 0.522596 -5.41814 0.13252 -1.44645 -0.0307682 -0.797553 -12.0814 0.21196 -3.46417 -0.179623 -1.8451 80.0687 1.37004 27.9415 -0.0999681 16.5657 32.9551 -0.95447 10.3117 0.534376 6.81158 -90.7869 -10.8118 -31.5257 -8.7081 -18.5048 -71.9706 1.05207 -20.8716 0.307302 -0.453395 0.41679 -4.90011 -379.848 4.36898 -114.932 1.41913 -3.9038 1.45615 -30.1865 -2471.51 -33.3767 -850.716 -8.82586 -3.76825 -9.69531 -302.181 947.762 -7.84086 304.879 -9.94767 18.3227 -4.74383 94.7332 -849.781 -3327.83 -0.00247325 -0.00723503 0.0345529 0.0683429 -0.593137 0.278394 -0.0438038 -0.0876625 -0.0253302 -0.15221 -0.0306172 -0.303299 0.00566091 -0.104795 -0.259795 -0.0879071 -1.42208 1.42533 -0.388623 1.59089 -0.0620513 2.62065 -2.98786 0.774767 -3.37549 0.379568 39.3108 -5.06068 12.3173 -2.99515 7.31415 -0.581857 -0.777278 -0.289494 -0.257293 -1.34936 -0.287214 -0.159608 -9.5359 0.116802 -3.25901 0.00186389 -5.44889 -0.0343868 -1.15047 43.8958 -29.2388 12.8943 -9.20933 -32.6344 -9.24551 3.11565 75.3678 -56.454 23.3772 -20.1508 -64.0752 -22.1392 6.71351 -6.87019 -43.0294 0.00244903 0.0071627 -0.0341988 -0.0676594 0.587094 -0.275536 0.0433747 0.028791 0.0184572 0.0949409 0.0190657 0.300266 -0.281106 0.079496 -0.0450108 0.0460513 1.40751 -0.633709 0.534824 -1.45427 0.292484 -2.59444 3.87483 -0.869775 2.53204 -0.53255 -38.9102 3.49762 -11.228 2.38712 -6.22643 0.576158 0.255931 0.227992 0.0976369 0.842199 0.104803 0.101266 9.44056 -5.89028 2.71811 -1.91139 -0.939996 -1.95643 0.620399 -43.446 12.9495 -15.8527 4.38988 29.824 4.3159 -6.18935 -74.614 73.4679 -25.1135 25.9096 47.9105 26.5087 -8.4309 6.80289 42.6031 -0.00583251 -0.0182455 0.0937281 0.172671 -1.58258 0.759684 -0.1033 -0.0630108 -0.0149773 -0.0388828 0.00740952 -0.764865 0.0822077 -0.160337 0.199075 -0.0127868 -3.85752 1.14654 -1.34896 1.12744 -0.840286 6.62117 -1.28066 2.5578 -2.36458 1.70928 104.887 1.99495 34.348 1.09556 20.9725 -1.37216 -0.560308 -0.286348 -0.216534 -0.347776 -0.193805 0.0215805 -24.0478 1.71844 -6.04007 0.514654 4.16391 0.481676 -0.663184 119.072 -23.3441 41.0432 -7.50667 -22.92 -7.91677 14.55 190.42 -22.4525 70.5731 -12.5366 -43.7127 -10.3949 28.3793 -16.2015 -105.364 -0.394173 0.138451 -1.83309 -1.53296 -1.86771 2.46769 -6.9812 -0.0105932 -2.49289 -0.15556 -1.66589 5.80399 -0.0565626 1.37818 -0.291461 0.390425 75.4438 -1.32847 23.8462 -1.90716 13.286 -58.7824 -0.890829 -19.3347 -1.27384 -11.9217 123.784 0.507947 41.2492 0.299808 25.0993 -92.7331 -0.250313 -32.4643 -0.0458585 -1.61069 -0.0786826 -11.8034 182.481 -1.15012 49.2186 -0.395169 -6.04244 -0.448457 8.42483 -2328.75 22.4533 -750.515 7.42361 33.7572 8.3332 -232.927 -1690.53 -35.7356 -561.868 -5.99922 -38.8306 -9.44678 -184.813 -1094.93 -2611.97 -0.66947 0.29025 -3.34489 -3.21832 -0.27265 3.23185 -11.857 -0.602249 -4.09821 -0.302274 -2.45376 12.1675 0.0891759 3.79152 0.0337169 2.26827 137.664 -5.9621 44.1771 -4.46824 24.7264 -123.408 8.20075 -38.5857 2.79694 -23.3843 18.0701 4.97343 9.76924 3.24227 6.92387 -157.5 -5.59903 -53.9357 -2.00966 -3.07273 -1.93433 -19.025 382.554 1.94348 122.095 0.758633 0.846533 0.778191 36.9504 -4249.33 113.777 -1383.16 36.3775 81.9328 38.1712 -438.98 -3549.12 118.065 -1141.14 51.1553 23.378 46.0669 -348.037 -1859.65 -4255.07 -0.53011 0.182826 -2.48732 -2.16926 -1.46123 2.75686 -9.38878 -0.218505 -2.75432 -0.288211 -1.66309 7.66421 -0.167075 3.25561 0.151652 2.33014 102.369 -1.9967 33.5403 -3.14389 18.424 -83.1817 1.37484 -26.4365 0.235624 -15.5944 96.8443 -1.58232 33.6549 -0.645448 21.6788 -124.714 -2.14545 -38.362 -0.628639 -2.86577 -0.563221 -10.6473 240.968 -3.45515 95.0868 -1.19352 3.26675 -1.1558 41.8871 -3159.87 34.4611 -1042.73 11.1078 57.2478 11.952 -340.995 -2392.24 -0.0400603 -777.381 -1.19919 -15.8701 2.54477 -241.979 -1472.54 -3523.83 0.00678428 0.0187386 -0.0262478 -0.0628654 0.359619 -0.153587 0.120157 0.132864 0.0591397 0.200999 0.0701967 0.78554 -0.00323355 0.276991 0.298782 0.215459 1.08027 -1.74033 0.282311 -1.87907 -0.0471896 -2.41061 3.3647 -0.810767 3.35666 -0.407814 -23.8341 0.26115 -7.23152 0.259489 -4.19115 1.59607 1.17927 0.702513 0.387966 1.78396 0.431348 0.343842 24.6979 -0.0629787 8.55759 0.0309474 6.27163 0.0759498 3.09442 -33.3451 35.7431 -9.52954 11.3598 38.5894 11.3607 -2.09362 -69.3273 63.7457 -23.3843 22.4747 63.7657 24.104 -8.06591 18.8454 114.392 0.0502748 0.0857436 0.0917353 -0.88637 0.110663 0.810059 0.890417 0.0564781 0.333832 0.13746 0.184688 3.59444 -0.425175 1.29161 -0.37484 0.742342 -3.7755 -0.682078 -1.2883 -2.24255 -0.485929 -33.9884 -3.40632 -11.8633 -1.72804 -7.62226 -7.33432 11.3336 -3.05758 6.78837 -1.92633 11.8276 0.520104 4.28125 0.1954 1.24701 0.203202 1.66415 113.012 -8.8899 39.6641 -2.89725 -7.8155 -2.99859 14.5835 116.54 14.2804 39.5125 4.83717 46.4224 5.24947 13.6006 -977.48 -76.0956 -337.987 -27.9596 -41.4618 -27.0962 -120.785 139.653 673.071 -0.0149286 -0.02584 -0.0295761 0.25911 0.0190556 -0.248706 -0.264402 -0.132485 -0.0741002 -0.106368 -0.0347893 -1.08323 0.144136 -0.21747 0.173896 -0.102713 1.21725 1.3332 0.24477 1.60428 -3.59333e-05 9.93575 1.81406 3.99463 0.041621 2.63261 -1.26293 9.19626 -1.45618 5.77093 -0.945831 -3.51211 -1.17915 -1.04964 -0.455392 -0.950775 -0.417516 -0.271066 -34.0575 3.01453 -8.35284 0.897705 3.63249 0.812508 -0.734375 -37.5733 -27.5137 -9.22872 -8.9186 -33.1019 -9.67106 -0.857413 285.744 37.9339 108.901 18.9356 3.23322 16.1056 46.5614 -41.4687 -201.109 0.228192 0.266076 1.38101 -1.4107 -0.69841 -0.262052 4.04152 -0.0155175 1.45902 -0.0708297 0.993424 11.1541 0.211635 4.32519 0.129116 3.01112 -56.8376 -0.57965 -18.2563 -0.832246 -9.85742 -54.094 2.5199 -16.8595 2.1726 -10.567 46.2878 9.89606 17.8564 4.90687 11.9526 53.6845 -0.0468122 18.9344 -0.0410235 -0.492275 -0.0308524 6.95662 350.692 4.50408 129.731 1.52699 2.83449 1.63702 52.0104 1754.43 15.6079 571.412 5.1715 21.2614 4.13626 181.108 -1555.7 31.1456 -499.166 9.36891 28.3965 12.2957 -151.448 633.872 2650.3 -0.263957 -0.2974 -1.72685 1.42859 2.26545 -0.156841 -4.67495 0.115004 -1.61552 0.25628 -1.08977 -12.4672 -0.239354 -4.602 0.28748 -2.96206 71.0712 0.996333 23.3227 0.911977 13.2889 54.7801 -2.42009 16.798 -1.56959 11.2988 -150.145 -12.0789 -50.9989 -5.16725 -30.9929 -62.0986 0.913619 -21.2629 0.270285 2.11338 0.356246 -7.43312 -391.978 -5.09311 -140.133 -1.52691 5.88244 -1.5559 -53.241 -2193.78 -25.104 -724.685 -6.80299 -23.9377 -6.77977 -237.052 1575.43 -29.0143 500.217 -6.38682 -16.6669 -9.47784 148.289 -733.22 -3031.57 -0.223347 -0.260613 -1.34614 1.39487 0.557523 0.318901 -3.95571 0.177518 -1.20823 0.0647179 -0.551384 -10.9251 -0.256521 -3.15749 0.15395 -1.44971 55.4026 1.81217 17.6677 1.90065 9.27368 53.487 -9.63717 19.3417 -4.24784 12.264 -36.9504 -9.77486 -12.2933 -5.69701 -6.82422 -52.5447 1.48333 -16.5858 0.495308 0.441017 0.546088 -4.82519 -343.492 -5.44351 -104.453 -1.80337 3.10132 -1.76993 -28.0336 -1710.13 -40.8782 -554.358 -13.1943 -43.1429 -13.0349 -174.136 1538.24 -167.796 544.782 -55.3521 -68.3334 -56.2581 202.723 -620.414 -2594.65 -0.1346 -0.084911 -1.18388 -0.990883 1.14579 1.3233 -2.38391 -0.838566 -0.711572 -0.0678691 -0.411176 -3.55954 0.0156675 -1.24529 0.599051 -0.740394 48.7244 -5.92064 16.4495 -1.47276 10.611 -37.996 18.3645 -12.8759 6.30918 -6.90292 -75.9387 26.5777 -25.4516 16.0149 -15.0229 -31.6661 -7.47937 -9.84873 -2.43419 -0.680621 -2.4862 -2.80661 -111.914 0.306657 -38.571 -0.0596286 12.5155 -0.150103 -13.6959 -1503.99 118.682 -506.292 37.6503 26.7618 39.3674 -171.84 -1092.74 340.04 -370.436 121.132 111.652 112.26 -128.739 -373.892 -1326.48 0.00381798 0.0033237 0.0278207 -0.0512651 0.017332 -0.0122525 0.0676202 -0.069188 -0.0106181 -0.233618 0.00892056 0.139332 0.507158 0.0228215 -0.377645 0.0355527 -1.145 0.233523 -0.455463 0.790096 -0.216033 -1.96579 6.46698 -0.161729 2.51972 0.0145621 -1.14869 -5.17803 0.387609 -3.1786 0.571823 0.898217 -0.611179 0.00659481 -0.231311 -2.06655 -0.267165 -0.176824 4.3807 10.6311 0.966432 3.4464 -7.914 3.47009 -0.0564212 35.3432 -4.73136 13.3156 -1.7991 -16.1755 -1.4519 5.53403 -56.5346 123.366 -9.49382 46.886 47.8283 43.6331 2.71941 10.6056 40.6347 0.0426161 0.0372343 0.314449 -0.578908 0.188596 -0.127543 0.754774 0.179186 0.200967 0.0358004 0.0541114 1.56089 -0.148687 0.254812 -0.583094 0.113341 -12.9416 -0.236741 -4.18081 -0.472992 -2.37064 -22.1986 -2.14341 -7.76092 -1.49702 -4.14503 -12.4994 -4.34975 -4.63239 -2.44006 -2.8268 10.0259 1.60371 2.90281 0.635453 0.342235 0.566919 0.673026 49.0754 -3.10701 10.8088 -0.946446 -12.204 -0.952688 -0.170803 399.474 5.70957 130.6 2.21206 10.6749 1.89965 41.7717 -638.413 -48.1404 -220.991 -23.534 -34.1429 -19.9427 -79.8791 118.379 454.007 -0.589434 0.529493 -1.89719 -2.457 -2.56716 2.17438 -10.4395 0.284221 -3.86581 -0.0718398 -2.54693 22.1968 -0.0891795 7.06114 0.689781 4.11669 78.0817 1.65129 24.55 -1.25941 13.3936 -94.2151 -9.61313 -29.98 -7.16236 -18.9723 170.141 -8.06361 58.4131 -4.67102 35.9167 -138.67 2.28289 -49.7683 1.02488 -0.984782 0.797757 -18.9216 697.88 -1.73366 225.76 -0.585611 14.7131 -0.551908 70.6 -2410.18 -39.0356 -774.083 -10.8506 20.2357 -12.1692 -238.336 -2709.55 -214.212 -881.201 -64.422 -160.415 -64.1518 -274.226 -1637.33 -2845.8 0.607421 -0.54533 1.95754 2.54073 2.55808 -2.19531 10.758 -0.0392422 3.7409 0.435149 2.41905 -22.8607 0.482219 -7.67246 0.134414 -4.72882 -80.5655 -0.465234 -26.9216 2.22798 -14.5861 97.4257 10.7293 30.8215 8.29836 19.2373 -169.539 8.55117 -58.3936 5.02731 -36.2364 142.902 -0.106336 49.1362 -0.321035 4.21271 -0.109117 17.4139 -718.754 9.96787 -240.899 3.14674 2.55469 3.3518 -81.2476 2486.85 14.7895 831.44 2.94148 -39.9865 4.42435 279.043 2801.88 236.631 907.776 69.6191 182.982 69.7278 280.563 1687.29 2933.69 0.87987 -0.860763 3.02677 4.19802 1.63717 -2.61219 15.5834 0.318598 5.11768 0.468459 3.29191 -36.0839 0.0492588 -13.05 0.107388 -8.20153 -124.572 3.34054 -40.0021 4.17978 -21.4471 160.976 11.2408 49.7401 10.0683 30.8188 -108.505 11.1461 -40.1476 5.60683 -26.762 206.998 3.17069 68.5087 0.775811 4.66881 0.993197 22.3245 -1134.5 0.812088 -399.937 0.391037 1.83627 0.335739 -148.157 3845.2 -60.6776 1252.16 -21.8133 -76.9494 -20.6303 397.224 4629.53 266.607 1477.17 69.6888 232.492 74.2994 441.151 2444.1 4016.69 1.38887 -3.45701 -1.53898 7.35503 14.3109 -0.768692 24.5982 2.00391 9.14755 2.06103 6.46778 -144.921 1.70468 -47.1454 0.138653 -27.8017 63.3389 5.96354 21.3787 4.6482 11.2708 282.033 8.29683 98.1643 14.6602 64.6613 -948.472 -8.53622 -314.135 -6.79832 -190.032 326.745 18.2971 117.61 6.18491 19.0728 6.76147 44.9389 -4556.4 34.8456 -1495.85 11.1466 1.24098 11.316 -483.285 -1955.11 -126.82 -658.054 -45.3273 -100.26 -43.6153 -222.527 8111.05 248.583 2799.3 87.6418 350.203 95.2904 992.561 3857.99 -557.725 -0.699054 2.97256 4.34382 -4.61646 -12.7361 -1.40312 -12.381 -1.12981 -4.80664 -1.69289 -3.59508 124.612 -0.400356 40.6892 0.186188 23.7749 -178.776 5.00919 -59.8704 2.49396 -34.849 -177.021 -3.85431 -65.9785 -3.3533 -45.7305 844.095 -10.1887 268.804 -10.7587 157.829 -164.459 -10.2826 -60.9889 -3.84838 -15.4048 -4.08269 -24.5191 3917.89 -7.6305 1289.38 -2.08477 5.33447 -2.08256 419.012 5518.36 -91.5063 1847.67 -26.2005 -38.3145 -28.1795 621.402 -5090.98 -130.079 -1840.69 -41.3507 -107.68 -51.8965 -717.613 -1941.83 4332.67 1.04187 -2.65784 -1.57078 4.68499 3.32854 1.9372 18.4525 2.54775 6.56773 2.00239 4.66764 -111.419 1.31272 -34.6653 0.416872 -20.4171 64.648 2.25294 21.0246 -0.172199 10.357 179.649 -9.49975 66.4744 -1.19148 41.0596 -220.602 2.18941 -57.504 4.15454 -32.1566 245.109 22.9753 85.619 8.92565 18.3484 8.58821 31.1849 -3503.08 26.8345 -1116.9 8.22985 7.45751 8.25271 -338.209 -1995.52 -50.5468 -655.275 -19.5164 -1.15993 -21.353 -210.996 5166.56 -125.121 1858.74 -9.66514 21.1876 -9.91417 720.205 2894.09 -630.571 0.341665 0.280467 2.44402 -0.491321 -3.00064 -0.630979 6.05124 -0.452514 2.16382 -0.343773 1.27267 11.7574 -0.122647 4.41411 -0.622046 2.71423 -100.587 -4.22137 -32.4415 -2.21296 -18.6342 -18.84 -2.40095 -6.21091 -1.76223 -4.56963 198.87 -7.79686 68.3745 -4.56163 42.851 80.3802 -3.87158 28.1664 -1.32448 -2.84222 -1.34483 10.3556 369.66 -2.49892 133.708 -0.90153 -12.9032 -0.933868 51.6852 3104.87 93.3804 1013.98 30.8715 52.8572 30.4057 323.634 -541.823 -52.0123 -180.351 -12.9025 -38.4045 -16.2575 -59.2223 949.076 3580.56 0.195029 0.179997 1.20491 -0.687283 0.598116 -1.14558 3.45416 -0.314222 1.2674 -0.168886 0.748499 7.54563 0.277334 2.37463 0.274409 1.63511 -49.59 -3.17474 -16.0243 -1.48732 -9.036 -26.3543 6.09306 -10.9178 3.4988 -6.65909 -39.6407 2.03722 -10.9927 1.2201 -5.62588 45.8825 -2.70516 16.3635 -0.851383 -1.38022 -0.935917 6.20654 237.239 5.85912 76.2057 1.74113 5.83844 1.82896 23.5618 1530.72 68.5411 500.523 22.3742 34.2144 22.6609 160.268 -757.929 108.457 -295.033 32.684 60.6224 35.018 -127.992 541.75 2109.27 0.291775 0.274025 1.82007 -0.832284 -0.872366 -0.674742 5.16764 -0.298933 1.47382 0.0246688 0.822596 11.4874 -0.145718 3.26377 0.448683 1.83949 -74.9076 -3.83218 -24.264 -1.9811 -13.8319 -31.9144 -1.56603 -9.34869 -1.02023 -5.8348 57.817 8.17872 21.0852 5.31751 13.3279 68.6431 -2.53136 20.7412 -0.816279 0.391017 -0.885988 5.51049 361.17 -2.98414 108.65 -1.01488 9.53658 -1.04432 28.102 2312.2 83.7092 757.266 27.1776 46.2174 27.1543 243.515 -917.833 -40.154 -283.031 -12.2265 -27.3829 -13.5636 -79.6289 810.493 3171.19 -0.0197329 -0.0334086 -0.0361173 0.351012 -0.0548981 -0.320352 -0.34949 -0.167517 -0.123186 -0.170811 -0.0738126 -1.40052 0.00902757 -0.454071 -0.229375 -0.277931 1.48646 1.63482 0.52812 1.78964 0.296495 13.4598 2.71613 4.46662 0.814048 2.78423 3.63843 -17.6474 0.846874 -6.19003 0.405478 -4.64236 -1.49128 -1.61094 -0.489603 -1.52429 -0.518569 -0.573963 -44.0332 0.180667 -14.4236 -0.00212214 -4.82389 -0.0555955 -4.64582 -45.8832 -33.7379 -15.9867 -10.7882 -36.9359 -10.9192 -5.782 387.092 56.3475 129.411 21.6248 18.9065 18.499 43.3547 -54.814 -263.373 0.0101138 0.0171681 0.0186717 -0.179434 0.0232999 0.164961 0.179125 0.0549557 0.0671569 0.117125 0.036568 0.7197 -0.434282 0.198868 0.143228 0.109289 -0.768462 -0.714079 -0.24855 -0.94018 -0.0903627 -6.88052 -3.4904 -2.543 -2.22574 -1.55825 -1.54423 12.1363 0.084822 6.9546 0.265214 2.37937 0.490676 0.861257 0.186611 1.04319 0.202375 0.328056 22.6278 -9.09834 6.68948 -2.9506 3.01038 -2.97562 1.67022 23.7204 14.7443 7.76104 5.06836 19.4032 4.53345 2.51584 -197.878 -69.1045 -71.1329 -26.8603 -44.3601 -24.262 -27.1116 28.094 135.136 -0.00955669 -0.0267085 0.0429679 0.0268965 -0.273783 0.110126 -0.169259 0.0988267 -0.0429536 0.0611279 -0.00728421 -1.11964 -0.120646 -0.353207 -0.252411 -0.166982 -1.76841 -1.50859 -0.615127 -1.4289 -0.494235 1.03136 1.90353 0.398663 2.60435 0.331223 18.1452 -0.0024607 6.30849 0.0493969 3.82791 -2.24831 0.871366 -0.632243 0.338259 0.535667 0.312717 -0.130259 -35.2023 -2.53563 -11.3255 -0.773766 -5.30352 -0.730849 -3.49071 54.5861 31.1586 18.748 10.0173 29.533 10.4993 6.61202 29.6612 36.8233 10.9976 17.3147 50.1855 15.7351 4.40596 -26.5465 -162.164 -0.160502 -0.207609 -0.878382 1.43891 -0.502926 0.465057 -2.84265 0.160659 -1.03376 0.101959 -0.635361 -8.70313 -0.270552 -2.98083 -0.30295 -2.11928 36.1511 0.872618 12.9678 0.43964 7.6469 55.1757 -7.98978 19.6829 -5.26738 12.2271 33.3319 2.32297 11.9159 1.81397 7.24114 -37.7596 1.35899 -13.3845 0.533247 0.807975 0.432338 -4.9975 -273.632 -5.72404 -92.9668 -1.92238 -6.44997 -1.92837 -32.1983 -1115.89 -20.2974 -391.347 -6.9619 -11.6772 -6.97503 -143.548 1586.81 -135.675 556.816 -48.0305 -87.467 -45.5642 206.177 -445.841 -1931.39 -0.242997 -0.302135 -1.54282 1.76697 2.64582 -0.740788 -4.30372 0.0722565 -1.38805 0.0292744 -0.744702 -12.6658 -0.472054 -4.34562 -0.264 -2.56951 63.4972 0.85914 22.4577 0.564818 13.5027 67.7555 -0.686612 21.4116 0.050729 13.0795 -175.355 8.41471 -57.7919 4.71778 -34.4683 -57.1675 0.543387 -18.6961 0.301952 0.115526 0.218513 -6.05411 -398.219 -9.97181 -135.454 -3.16798 -5.67909 -3.33372 -46.9009 -1959.99 -21.7905 -680.803 -6.17923 -16.2427 -7.78349 -245.794 1948.59 8.3394 630.87 -7.12831 17.5793 1.7512 198.448 -674.996 -2884.04 0.22911 0.295629 1.32904 -1.81198 -1.47977 0.514077 4.05777 -0.0292532 1.09632 0.0480995 0.524141 12.393 0.359489 3.60498 0.220683 1.82084 -54.6987 -0.475079 -19.107 -0.822147 -11.4082 -69.4813 2.9803 -22.3339 1.84028 -14.0996 98.0735 3.38331 33.2205 0.397743 19.6656 53.9004 -0.168084 15.7466 -0.170817 0.561446 -0.124312 3.77403 389.645 7.61073 118.975 2.56198 4.76801 2.54078 32.062 1688.41 13.3175 581.553 4.46251 20.898 5.36774 206.923 -1998.23 35.0893 -654.166 19.2407 18.2537 11.4322 -210.491 636.421 2754.6 -0.00219812 -0.0020209 -0.0159915 0.0344706 -0.0101639 0.00499414 -0.038931 0.213866 -0.0278542 0.303992 -0.0512417 -0.0847179 -0.00696036 0.0069264 0.45612 -0.0181166 0.658154 -0.605542 0.251521 -1.14466 0.312604 1.3218 -4.8463 0.83553 -2.59558 0.677307 0.673625 7.52458 0.0160371 3.07958 -0.0282919 -0.51713 1.89302 -0.304595 0.612433 2.6907 0.654561 -0.190576 -2.66358 -0.14641 -0.151588 0.00624947 9.55949 0.0807278 0.437997 -20.3155 12.4184 -7.44231 4.04151 23.5072 4.02604 -2.93834 38.0138 -92.4977 20.3181 -32.5155 -49.4406 -32.7471 12.0394 -6.10594 -23.7475 -0.00201163 -0.00148942 -0.0179538 -0.0128133 0.0205396 0.0181558 -0.0356279 0.256449 0.00181566 -0.155501 0.0342728 -0.0624379 -1.45682 0.252813 -1.16263 0.208673 0.738916 2.38629 0.691011 -1.27838 0.57284 -0.491335 -26.4943 0.978233 -15.3329 0.595235 -1.36128 -18.7891 1.05175 -12.1246 0.658418 -0.473255 2.27018 -0.036938 0.828379 -1.37823 0.802467 0.054889 -1.96309 -30.5359 5.08035 -9.92937 -24.37 -10.0967 5.60418 -22.8084 -49.1536 -16.7644 -17.4816 26.2531 -17.0395 -11.7797 -14.1304 -508.125 17.1576 -178.573 -294.095 -170.924 22.8351 -5.58789 -20.5491 0.0662564 0.0626065 0.495691 -1.06694 0.271482 -0.0959222 1.17347 0.14971 0.29791 0.133712 0.0512758 2.62452 -0.140884 0.605459 -0.246734 0.167091 -20.4009 -0.655496 -6.76909 -1.07602 -3.74835 -40.9126 -2.07699 -13.7837 -1.95508 -7.41995 -17.9928 -3.83699 -6.63348 -2.31241 -4.27311 15.5875 1.35206 4.38434 0.503006 1.22327 0.446667 0.893305 82.5165 -2.93696 21.8844 -0.827427 -5.14149 -0.703316 3.43625 629.723 14.8097 209.55 4.69633 23.6268 5.36419 69.6818 -1176.62 -52.8063 -397.325 -25.8199 -47.5119 -22.1015 -134.992 184.047 721.365 0.185531 0.266618 0.94218 -1.99182 -0.793087 0.567086 3.28594 -0.238031 1.23515 -0.299844 0.911926 11.1769 0.304291 3.66723 0.174266 2.42495 -38.7768 -2.12265 -13.0252 -1.29817 -7.12744 -76.3776 10.3071 -27.5371 7.87137 -18.6758 52.5627 5.70207 13.407 3.53833 6.53462 43.648 -2.03422 15.8275 -0.718419 -2.54554 -0.67001 6.11428 351.407 6.44633 116.019 2.14167 3.78113 2.10748 37.9924 1196.94 46.1908 401.57 16.598 29.5353 15.839 135.236 -2196.56 173.376 -776.355 59.2065 132.196 61.2952 -290.846 515.367 2320.13 -0.197096 -0.27952 -1.06739 2.04277 1.64749 -0.886936 -3.49077 0.297918 -1.3075 0.346812 -0.938643 -11.7177 -0.363489 -3.65563 -0.200561 -2.17048 43.93 2.77003 14.6838 1.9661 7.97672 78.3313 -10.1879 29.5378 -7.39583 20.7644 -109.189 -5.35674 -33.6816 -1.64775 -19.2396 -46.3688 2.55996 -16.7731 0.820791 2.95463 0.877811 -6.48038 -368.412 -7.69046 -117.671 -2.37051 -4.33849 -2.40892 -35.8793 -1356 -59.8464 -453.447 -19.869 -43.655 -20.6105 -152.005 2252.75 -170.471 821.066 -56.2511 -122.6 -59.2494 322.355 -547.493 -2452.54 0.174125 0.251308 0.856982 -1.91248 -0.257986 0.297606 3.08392 -0.220102 0.963695 -0.136492 0.490465 10.535 0.26173 2.82073 0.161291 1.25617 -35.2704 -2.19372 -11.4944 -1.98067 -5.67776 -73.3354 11.957 -27.1719 7.61652 -17.7823 17.0983 5.34131 1.70326 4.55565 -0.864278 40.9646 -1.87998 13.1231 -0.620367 -1.10573 -0.647912 3.96822 331.228 5.55031 96.0282 1.82751 3.50178 1.72114 22.2901 1088.71 47.4263 357.994 16.5582 43.325 16.6827 115.971 -2109.07 205.975 -759.458 65.5992 128.056 70.2806 -291.558 483.683 2181.05 +12 0.622134 -0.295606 2.91901 2.82962 1.0927 -3.03971 10.7097 0.448069 3.36367 0.427468 2.03956 -12.3193 0.131696 -4.6492 -0.04803 -3.22322 -127.767 5.19928 -42.396 4.29375 -23.9318 108.27 11.5099 34.7449 5.55688 21.6913 -73.1433 0.147558 -25.2958 -0.184549 -16.8505 138.272 4.07927 44.4735 1.39071 3.9641 1.31589 13.6379 -385.056 2.62586 -139.724 0.921486 -1.13066 0.899854 -54.3172 4194.32 -103.122 1397 -32.0771 -84.5257 -32.2093 462.609 3107.04 252.66 1014.04 89.3465 128.533 82.3857 321.115 1586.86 3737.49 -0.50972 0.22857 -2.33088 -2.15759 -1.76005 2.79599 -8.77458 -0.335109 -2.91822 -0.35367 -1.8807 9.52564 -0.132791 2.90627 -0.11659 1.65415 102.024 -5.49054 33.7798 -3.95805 18.9425 -82.5557 -10.2689 -27.0042 -4.61197 -17.3086 117.814 0.217334 38.9331 0.855451 24.0833 -113.288 -3.06677 -37.8348 -1.06072 -3.27745 -1.01521 -12.5143 297.735 -2.67552 93.6889 -0.912037 -2.32906 -0.876801 27.3571 -3349.25 111.645 -1113.91 37.3502 79.0817 36.2809 -367.871 -2369.12 -221.209 -782.99 -76.7282 -105.178 -71.8206 -254.67 -1300.13 -3104.22 0.555825 -0.251463 2.55869 2.4058 1.5437 -2.88377 9.56827 0.672741 3.36729 0.322727 2.05205 -10.4797 -0.372323 -3.19348 -0.212741 -1.54199 -111.996 8.20107 -35.9044 4.93797 -20.2952 92.0532 3.6704 27.8278 0.941053 18.2064 -103.332 -1.95954 -36.0624 -1.99315 -22.5378 123.535 5.98936 42.8504 2.31516 3.03221 2.14431 15.4204 -327.556 -7.85896 -102.992 -2.6595 -4.54343 -2.67356 -30.1892 3676.59 -170.133 1197.02 -52.7066 -99.7904 -53.2553 377.725 2641.67 97.8165 829.389 23.3008 36.8972 23.5427 239.155 1417.73 3378.16 0.00245939 0.00404265 0.00529932 -0.0468841 0.00977915 0.0407779 0.0423372 0.15211 0.0169917 0.212373 0.0107397 0.168477 -0.180116 0.0438645 0.0440995 0.0215063 -0.231954 -2.29835 -0.100731 -2.60397 -0.0666334 -1.79393 -2.42307 -0.681096 -1.25003 -0.445259 -0.654597 0.22857 -0.168437 -0.137711 -0.102197 0.546611 1.31013 0.207611 0.49203 1.82907 0.46901 0.0873864 5.26596 -3.75154 1.49998 -1.20872 0.920697 -1.12695 0.328419 7.61459 50.3194 3.05626 16.8419 57.0058 15.8132 1.36627 -51.4807 -46.8947 -18.8183 -18.4626 -24.2831 -16.1795 -7.44333 6.27309 30.8644 -0.00124019 -0.00342742 0.00563069 0.00114409 -0.0246019 0.00925568 -0.0213492 0.10235 -0.00570464 0.156717 -0.00158361 -0.142838 -0.133572 -0.0499382 0.139181 -0.0345106 -0.246459 -1.42048 -0.0938623 -1.5706 -0.0794896 0.0437764 4.31185 0.00929816 3.37873 0.0284764 1.6468 -0.0965828 0.580358 0.0388091 0.351278 -0.275637 0.880507 -0.0800427 0.321861 1.34833 0.332097 -0.0184051 -4.46457 -2.78468 -1.53737 -0.872606 2.89867 -0.856264 -0.545278 8.09074 31.1081 2.95918 9.07508 34.3914 9.06055 1.1618 1.25626 82.5053 0.319128 29.8826 64.6491 30.1112 0.0372359 -3.16331 -19.852 -0.00419803 -0.00689909 -0.00904882 0.0800638 -0.0168077 -0.0696005 -0.0722671 -0.0503386 -0.0270586 -0.0594359 -0.0165701 -0.287519 0.514587 -0.101698 0.416608 -0.0609762 0.396072 0.431416 0.106347 0.982732 0.0495319 3.06348 2.02185 1.08 1.46014 0.704782 1.12507 -9.60859 0.251912 -5.56747 0.112679 -0.933033 -0.434779 -0.337637 -0.188811 -0.513501 -0.193026 -0.131639 -8.98676 10.7199 -3.1191 3.43213 8.67803 3.60934 -1.12341 -13.0022 -9.47474 -3.78178 -2.44985 -21.5367 -3.03261 -0.880993 87.9133 39.5994 30.546 15.9142 28.5634 14.0267 11.0492 -10.7078 -52.6792 -0.228256 -0.295463 -1.41354 1.86473 2.5671 -0.841545 -3.92932 0.116817 -1.13791 0.0693494 -0.643034 -12.3134 -0.393472 -3.67258 0.0053511 -2.23988 61.8714 0.41607 22.0333 -0.0141291 13.3664 71.3502 -0.655529 22.8847 1.2983 14.4459 -171.837 -2.66914 -56.7178 -1.45108 -33.4094 -50.7311 0.923796 -15.489 0.437077 0.492427 0.370193 -4.22415 -384.871 -8.31727 -119.353 -2.74594 -0.0182718 -2.72783 -33.6701 -2031.11 -14.2708 -709.391 -5.96943 -4.26423 -5.35716 -258.56 2047.55 8.84854 668.024 -7.57111 39.4827 -0.950295 212.543 -582.207 -2618.35 -0.183931 -0.248678 -0.977943 1.72487 0.128458 -0.00247163 -3.16628 0.153081 -1.12593 0.0507082 -0.613334 -10.3636 -0.330671 -3.5312 -0.179012 -2.1625 42.8051 1.99653 15.1387 1.34274 9.06303 65.9987 -8.37224 23.0871 -4.12503 14.7406 -8.59874 -0.447175 -1.5843 0.51988 -0.175431 -40.8795 1.25179 -14.2801 0.494498 0.352267 0.426449 -5.21319 -323.928 -6.98991 -109.625 -2.34837 -3.83939 -2.31526 -37.7291 -1405.21 -47.268 -488.492 -15.1582 -32.5504 -15.4416 -176.734 1893.98 -140.388 654.629 -52.967 -65.3719 -48.7707 234.811 -469.148 -2142.59 0.198567 0.268085 1.07428 -1.81498 -0.606754 0.253518 3.41823 -0.0773622 1.03149 0.0575668 0.573015 11.1724 0.180814 4.02281 0.304333 2.42526 -47.0217 -1.72767 -15.7545 -1.21217 -9.31061 -69.4465 -0.0347433 -22.0407 -0.943488 -14.4953 40.6149 1.39862 13.1629 -0.456387 7.55618 44.1324 -0.594821 13.8323 -0.251655 0.586384 -0.247166 4.05532 349.208 3.87505 122.682 1.1062 6.45928 1.29904 45.0486 1543.63 41.7359 517.451 12.9814 30.0045 13.6319 174.812 -1992.92 -21.4837 -645.734 1.79872 -32.3039 -4.19504 -202.462 506.478 2311.9 -0.00780579 -0.00614178 -0.057258 0.0890461 -0.0387767 0.0334353 -0.134373 -0.209358 -0.0100149 -0.379587 0.0199859 -0.255958 0.209289 -0.152713 -0.132102 -0.0256885 2.50622 0.544701 0.873285 1.29453 0.61712 3.40717 4.7745 0.380897 2.94413 0.200622 2.59563 -0.161982 0.0711929 -0.504391 0.0668211 -1.73487 -1.80479 -0.280947 -0.666501 -3.27077 -0.6342 0.132548 -8.00029 4.35859 -4.07237 1.4313 -2.75538 1.26274 -2.30812 -82.274 -12.1302 -28.3147 -3.85423 -28.5165 -3.23131 -9.89197 97.7762 92.3648 18.28 33.6687 57.0249 32.1478 -4.13289 -19.91 -77.3074 -0.0189321 -0.0149034 -0.139096 0.216298 -0.0937476 0.0805623 -0.325907 0.176958 -0.169617 0.311794 -0.11581 -0.621099 -0.182451 -0.143851 0.084297 -0.110196 6.08833 -0.263385 1.80793 -0.735267 1.01533 8.2762 -5.39829 3.45642 -4.13603 1.90551 6.27528 1.49426 2.17616 1.76811 1.3376 -4.20774 1.51635 -1.93227 0.551303 2.67503 0.537632 -0.998775 -19.4132 -3.80778 -5.15764 -1.24459 1.74999 -1.12502 -0.876203 -199.868 5.25602 -61.9229 1.56211 15.6415 1.23776 -17.6139 237.504 -100.796 92.8287 -33.5883 -77.4297 -33.5694 40.6714 -48.2895 -187.523 0.209065 0.109762 1.79603 1.65917 -1.51166 -2.12352 3.59895 -0.260957 1.18587 -0.0781899 0.664392 4.57431 1.72761 1.50375 0.813058 0.882062 -78.6135 -1.70242 -24.523 0.915435 -15.2042 63.4846 12.3222 21.6725 8.50243 11.8879 101.187 12.7195 34.5463 8.87421 20.4426 46.4656 -2.17131 15.4231 -0.970158 -0.577304 -0.858444 5.0778 142.976 36.0429 47.2435 11.5456 16.9903 11.8417 15.4605 2580.72 43.8206 825.356 9.96401 -14.2236 14.0209 251.472 1821.83 254.773 619.455 99.8306 175.694 92.0004 214.569 533.255 1901.55 0.192221 0.185406 1.20297 -0.798156 0.543926 -1.10628 3.30899 -0.225332 1.14775 -0.0968995 0.619102 7.72679 0.390148 1.99085 0.419536 1.07005 -52.6548 -0.716689 -17.8661 -0.0291487 -10.7332 -30.5398 6.75183 -12.3101 4.75127 -7.78306 -36.4093 2.07801 -10.3023 0.619335 -6.20047 42.722 -1.87071 14.6747 -0.722657 -0.746052 -0.651067 5.19204 241.51 8.20394 68.3577 2.74975 8.8235 2.64931 14.6063 1728.55 20.0806 584.349 4.41913 4.5301 5.89245 200.77 -876.408 120.017 -334.045 37.8507 84.6307 38.2921 -140.858 490.292 2009.2 0.313807 0.291285 2.13125 -0.852449 -2.31051 -0.405672 5.40203 -0.0919445 1.76373 -0.0457692 1.01829 12.1393 0.413904 4.12633 -0.0435072 2.61126 -93.286 0.451347 -31.4027 0.570841 -18.7028 -32.6172 -1.31384 -10.0685 -0.917307 -6.42132 154.661 5.58857 53.3604 2.06832 32.1595 69.745 -0.679097 23.01 -0.338818 -0.250307 -0.285479 7.43362 379.428 8.74133 128.202 2.8727 -0.778641 2.88128 44.0189 3062.39 -2.09035 1029.79 -5.48433 -5.59745 -1.92783 349.805 -936.024 -34.9138 -297.862 -9.25249 -24.244 -10.7801 -89.1939 800.418 3244.9 0.299677 0.287706 1.95514 -0.933425 -1.64827 -0.452894 5.1588 -0.103507 1.57512 0.000631005 0.890786 11.9901 0.279858 4.17137 0.053994 2.5016 -85.5777 -0.402181 -28.2281 0.110289 -16.7759 -35.7156 -0.334746 -10.9788 -1.076 -7.57114 110.332 3.09726 38.0148 1.29092 23.2023 66.6047 -0.783671 21.0341 -0.327199 0.142605 -0.345167 6.23293 374.766 5.94673 128.622 1.71959 1.25147 1.93029 45.2972 2809.34 15.9459 932.014 -0.461206 3.91208 3.65154 308.36 -1024.94 -17.1112 -325.275 -4.82165 -27.9159 -5.48419 -97.103 764.379 3128.24 -0.000131263 -0.000393682 0.00192774 0.00370046 -0.0327867 0.0154909 -0.00225963 0.0785181 0.00777401 0.1059 0.0150748 -0.0164067 -0.116786 -0.011406 -0.035407 -0.0278244 -0.0843784 -1.96595 -0.142576 -2.13206 -0.261975 0.141591 2.90704 0.0339766 2.05824 0.242709 2.19468 0.0605018 1.61118 0.716609 1.18815 -0.0291739 0.675778 0.063638 0.256185 0.911447 0.249075 0.0722827 -0.512811 -2.43369 -0.294733 -0.783261 -0.737964 -0.749989 -0.179648 2.76997 43.0325 3.43015 14.1989 46.6669 13.3704 2.86201 4.06325 55.6584 1.10685 21.6598 39.4062 21.2108 0.197359 -0.334809 -2.19662 -0.00466817 -0.0147563 0.0763539 0.138861 -1.28266 0.616297 -0.0803604 -0.0633491 -0.0353722 -0.116787 -0.0244932 -0.614967 0.0910367 -0.219487 -0.132839 -0.131791 -3.34206 1.07295 -1.04087 1.26638 -0.593016 5.31323 -3.31307 1.68431 -2.87933 1.15293 85.859 -1.17791 28.4724 -1.44938 17.5668 -1.03752 -0.546933 -0.420923 -0.199668 -1.00735 -0.212 -0.188618 -19.2215 1.89107 -6.71237 0.581138 -2.77451 0.582897 -2.45668 109.713 -23.2028 35.0514 -6.68671 -27.468 -6.67037 10.6856 152.475 -61.7912 49.3661 -22.0427 -53.9952 -23.0686 15.4607 -11.907 -80.4523 -0.00292829 -0.00893709 0.0446223 0.0840303 -0.755626 0.359119 -0.0504091 -0.0266387 -0.0206478 -0.0323513 -0.0137774 -0.372453 0.332178 -0.138554 0.292799 -0.0758428 -1.95315 0.373285 -0.697749 0.851882 -0.430188 3.21525 -2.35335 1.11791 -0.99705 0.733125 50.5801 -2.67232 16.6622 -1.91751 10.2244 -0.650827 -0.230334 -0.250779 -0.101232 -0.279796 -0.103593 -0.108538 -11.6415 6.91817 -4.18248 2.22176 6.09727 2.30952 -1.59741 64.1178 -8.0064 22.4422 -1.96024 -18.4993 -2.42271 8.24774 92.2687 -44.0591 31.761 -17.9724 -18.4151 -17.3415 11.2444 -7.46911 -49.4808 -0.223466 -0.291541 -1.33504 1.85608 1.98173 -0.650624 -3.84685 0.323055 -1.48272 0.348375 -1.03736 -12.15 -0.502585 -3.48736 -0.51656 -1.84507 58.4354 2.97253 19.1294 2.43964 10.8512 71.0191 -10.6399 26.4202 -7.75247 18.992 -132.653 -4.79467 -42.028 -1.20838 -24.5096 -49.6663 2.70066 -18.3374 0.984339 2.89626 0.962653 -7.35695 -379.762 -10.5893 -114.925 -3.53445 -10.8919 -3.44139 -30.4745 -1918.31 -69.9329 -633.222 -24.0499 -57.7117 -22.8776 -207.106 2038.05 -182.266 734.594 -58.8368 -133.74 -61.6679 283.861 -569.988 -2570.43 0.206026 0.273995 1.1521 -1.8124 -0.929236 0.307393 3.54664 -0.268795 1.43397 -0.342501 1.0059 11.4187 0.427039 3.81672 0.168867 2.20929 -50.4283 -3.44394 -16.2118 -2.71767 -9.03228 -69.3478 8.71767 -25.3065 6.25193 -17.7793 62.2012 2.73135 17.623 1.22641 9.6668 45.7903 -2.23987 17.4827 -0.810371 -2.85369 -0.798613 7.35225 356.906 9.00812 119.245 3.02539 3.63912 2.97472 40.0536 1655.46 79.5813 539.967 26.5498 63.2047 26.2528 172.169 -1990.09 145.992 -707.894 50.412 105.375 51.126 -267.416 525.505 2385.91 0.191265 0.255353 1.04384 -1.73266 -0.365212 0.0442275 3.29254 -0.268294 1.28821 -0.202005 0.792724 10.6418 0.271443 3.79371 0.245387 2.31934 -45.6895 -3.52498 -13.583 -2.8231 -6.70816 -66.2968 9.50101 -24.0889 6.07522 -16.1039 24.4466 2.83615 5.3052 2.22804 2.6022 42.5096 -2.24084 15.8598 -0.761013 -1.65116 -0.824804 6.48196 332.623 5.75844 116.063 1.73625 5.22541 1.96566 42.171 1499.89 80.9594 465.035 26.3119 65.1616 26.7051 131.474 -1902.53 161.894 -674.757 54.1162 102.621 54.9198 -252.938 487.855 2218.02 -0.012807 -0.0325089 0.0484875 0.299022 -1.72001 0.82008 -0.220467 -0.0884606 -0.0578629 -0.112456 -0.01895 -1.35481 0.127112 -0.310451 0.0443787 -0.11801 -2.12233 1.86631 -0.392322 2.06529 -0.204511 11.4415 -2.64438 3.85609 -1.83351 2.88042 115.134 0.000277104 38.4722 -0.164973 23.2911 -2.84642 -0.765986 -0.817563 -0.281012 -0.973804 -0.277861 -0.181947 -42.3462 2.63567 -11.181 0.829709 0.910462 0.811354 -1.73749 69.6716 -40.6676 16.3791 -14.2298 -45.0427 -12.7729 0.809578 328.338 -47.1609 110.688 -18.6952 -32.7294 -18.1638 37.8046 -32.6665 -196.098 -0.0165547 -0.0310386 -0.0144997 0.244455 -0.0234165 -0.258379 -0.284981 -0.125193 -0.0725574 -0.16586 -0.0172484 -1.29353 0.139429 -0.425684 -0.00423103 -0.318968 0.63466 1.3767 0.0776363 1.42952 -0.382693 9.35356 2.00084 2.88636 0.516572 2.0415 1.56745 -3.90497 1.26797 -3.74092 0.951821 -3.67935 -1.08349 -1.03754 -0.38642 -1.43517 -0.385756 -0.214347 -40.431 2.89293 -13.369 0.901331 -0.101797 0.861596 -4.3816 -20.8346 -30.1825 -4.02951 -9.11421 -31.3323 -9.27079 0.699595 268.421 41.0831 85.3987 13.7858 11.8026 12.8283 25.5826 -42.2255 -219.57 0.00904433 0.016945 0.00816288 -0.133923 0.0110773 0.141584 0.155694 -0.050262 0.0494026 -0.0404514 0.043175 0.706181 0.523917 0.213642 0.426081 0.128921 -0.357294 0.438661 -0.0641221 0.962928 -0.0583305 -5.12427 1.65263 -1.65812 1.22075 -1.0169 -0.741491 -9.04768 1.17297 -5.02498 1.05363 2.01015 -0.429382 0.650867 -0.18492 -0.344036 -0.186818 0.210377 22.0725 10.9239 6.90783 3.49649 8.88589 3.60317 1.98854 11.7292 -9.57041 2.71528 -2.612 -21.0476 -2.90451 0.0456017 -147.052 30.0812 -48.2552 12.6836 22.3031 10.7634 -15.4899 23.0691 119.92 1.26707 -2.59399 -0.708733 1.18364 2.70397 4.25886 21.812 1.2067 8.04533 1.3791 5.48168 -108.104 2.78655 -35.4799 1.8775 -20.8659 31.0217 -4.86609 9.38877 -3.59643 5.07048 45.2897 9.86628 18.4802 8.09389 13.0609 -180.998 4.46185 -58.1106 2.89679 -35.5238 281.613 10.8398 100.86 4.26024 12.4502 4.32124 38.4392 -3378.93 57.0261 -1115.29 17.8392 37.983 18.3704 -364.607 -1018.38 103.906 -319.385 31.4709 76.4159 31.4607 -92.9172 1299.69 202.334 499.676 89.9147 164.144 83.6345 213.084 3231.89 1461.89 -1.14807 2.34172 0.661755 -1.04469 -2.69572 -3.74968 -19.7635 -1.12881 -7.46927 -1.44468 -5.12931 97.5911 -2.53135 31.5998 -1.86952 18.4407 -28.9654 2.82041 -7.84946 2.55557 -3.97067 -39.9731 -8.43461 -16.9251 -6.51334 -12.0129 180.446 -4.01321 57.863 -1.92764 35.2087 -255.165 -10.1268 -92.9331 -4.04942 -12.9603 -4.10983 -36.4292 3050.33 -51.8094 997.876 -16.2104 -37.9275 -16.5916 320.056 950.875 -59.3076 278.146 -15.5585 -53.7883 -16.1149 66.4386 -1147.12 -173.35 -452.772 -75.4787 -132.814 -71.8372 -200.243 -2928.36 -1351.3 -1.46841 3.03009 0.783131 -1.46976 -2.54058 -5.15917 -25.2779 -1.89545 -9.76966 -1.80568 -6.58288 126.279 -3.25395 40.725 -2.19888 23.8244 -34.2781 1.76012 -10.3205 1.74368 -4.78837 -56.2373 -12.2043 -22.6096 -9.21826 -16.2866 170.061 -6.45654 52.7576 -4.24818 32.0977 -326.361 -16.8401 -120.725 -6.74537 -16.2141 -6.704 -48.596 3946.99 -66.5909 1287.8 -20.6133 -44.4882 -21.3022 410.819 1125.28 -35.6593 351.734 -10.0403 -35.6272 -9.61008 102.512 -1613.85 -250.345 -614 -112.585 -187.901 -103.091 -258.529 -3745.43 -1620.35 0.0930982 0.0602983 0.827649 0.690679 -0.801773 -0.930308 1.60264 0.769133 0.49713 0.197813 0.291457 2.51293 -0.609141 0.918475 -0.458609 0.576754 -36.2267 8.29691 -12.8114 2.23141 -8.09634 26.4274 -18.2948 9.75664 -9.98808 5.31724 53.6691 -0.206493 18.0465 -2.58956 10.521 20.6915 6.65344 6.60163 2.48613 1.74525 2.36153 1.986 78.5446 -12.6688 27.8785 -4.12464 -9.52977 -4.25217 10.4336 1189.25 -178.556 413.402 -58.8307 -46.1573 -60.1828 149.258 758.394 -342.083 271.925 -130.854 -185.663 -117.411 104.119 237.463 882.037 0.0151598 0.0137846 0.109356 -0.211588 0.0620275 -0.0405099 0.260969 0.169294 0.126501 0.332201 0.0665073 0.574475 -0.16333 0.254181 0.542028 0.209857 -4.78659 -0.331959 -1.48807 -0.962805 -0.863884 -8.096 -5.49731 -3.02952 -3.09303 -1.34444 -4.152 1.70584 -1.55328 0.812608 -0.997549 3.36934 1.46258 1.46705 0.546155 2.86628 0.59946 0.72101 17.9559 -3.39787 7.29449 -1.06491 11.3005 -1.10152 3.32675 157.134 7.6646 50.1428 2.46573 21.4251 1.80053 15.1373 -232.333 -107.599 -84.0803 -40.235 -60.8359 -38.9579 -32.5643 38.6677 155.873 0.0246353 0.0224017 0.178291 -0.344869 0.100397 -0.0648146 0.424084 0.0719876 0.165849 0.0944959 0.0549015 0.93359 -0.604071 0.373721 -0.566228 0.20747 -7.80391 -0.019838 -2.54403 -0.722931 -1.45212 -13.1957 -3.84862 -4.80586 -2.1758 -2.58152 -6.72037 3.99442 -2.88775 2.54763 -2.10185 5.47531 0.628431 2.04213 0.27972 0.824627 0.285722 0.842412 29.1805 -12.5783 11.0344 -4.04459 -11.7889 -4.27261 4.55413 256.186 1.08563 84.3321 0.229401 16.3984 0.403933 27.4617 -378.681 -77.5856 -134.518 -31.8319 -44.3347 -29.8033 -50.7201 62.8365 253.303 -0.341665 -0.280467 -2.44402 0.491321 3.00064 0.630979 -5.8816 0.0619335 -1.77291 0.143367 -1.00355 -11.6884 0.280947 -3.66997 0.0135629 -2.25581 106.976 0.77227 36.9449 -0.577934 21.9442 18.7994 4.95536 6.31588 2.64658 4.73035 -200.857 6.25756 -66.5136 2.0185 -39.3785 -75.9367 0.410816 -23.7841 0.21255 1.0776 0.187722 -6.81233 -365.337 5.74192 -117.125 1.77605 0.159427 1.9401 -35.9165 -3511.81 -25.8317 -1201.36 -11.4098 4.74074 -8.17354 -421.52 539.49 100.439 181.487 38.4982 54.4915 35.414 61.7523 -871.476 -3419.73 -0.195029 -0.179997 -1.20491 0.687283 -0.598116 1.14558 -3.35733 0.1762 -1.13809 0.12074 -0.726607 -7.50137 0.0417235 -2.91416 0.225223 -1.88417 52.7398 1.84738 18.2193 0.469207 10.8208 26.2975 -2.82707 8.40001 -0.544963 5.08217 40.0367 1.10545 11.207 -0.325181 6.3901 -43.3461 1.44681 -14.6616 0.531359 0.94997 0.48645 -4.95943 -234.464 0.797343 -86.8132 0.249194 4.61401 0.389094 -34.8674 -1731.34 -44.8332 -592.391 -15.4197 -14.1672 -14.3676 -207.723 754.665 -46.2023 245.551 -17.0545 -5.02852 -14.8545 77.0936 -497.454 -2013.49 -0.291775 -0.274025 -1.82007 0.832284 0.872366 0.674742 -5.02277 0.108468 -1.55463 -0.0834927 -0.932507 -11.42 0.0152875 -4.31706 -0.290398 -2.59703 79.6654 2.89642 26.9751 1.19231 15.8534 31.8456 -1.84788 10.328 -1.08503 7.37151 -58.3945 1.16096 -20.9987 -0.762177 -13.1257 -64.8485 0.829202 -20.6606 0.324426 -0.8522 0.323853 -6.23302 -356.946 0.208835 -129.675 0.240591 -6.17152 0.113527 -50.3938 -2615.25 -70.0394 -882.883 -23.102 -31.9827 -22.041 -302.067 913.881 -25.8058 300.336 -15.1014 -14.222 -10.4493 97.2615 -744.224 -3026.94 -1.3492 3.62141 1.13646 -9.9238 -11.8288 2.40348 -23.2258 -2.70931 -8.39704 -2.34225 -5.67919 150.922 -2.02255 49.6256 -1.46124 29.6283 -49.7433 -10.7621 -16.5317 -4.19408 -9.67352 -379.714 -5.51903 -128.647 -6.74469 -84.6253 791.795 -4.2462 257.469 -2.30389 155.053 -299.866 -23.8025 -105.937 -9.04774 -20.7779 -8.88366 -39.395 4717.26 -40.6949 1558.97 -12.5073 -28.8579 -12.9209 510.88 1632.97 239.685 544.454 89.7874 95.4657 83.0932 183.482 -10896.7 -219.42 -3686.33 -83.1383 -206.971 -83.3736 -1264.77 -3441.36 1096.42 1.06287 -3.21058 -2.32976 6.41603 13.4404 -1.81102 18.2968 2.16224 6.82087 1.99647 4.77925 -133.801 2.10986 -43.4936 1.33294 -25.6191 101.975 4.74701 31.5196 0.604526 18.9377 245.496 6.20209 85.9605 5.93676 57.493 -899.671 0.283197 -295.16 -2.64982 -178.361 236.228 18.9913 85.2265 7.19738 17.6706 7.16409 32.7887 -4182.11 42.6786 -1371.65 13.2971 26.365 13.7313 -442.305 -3347.63 -112.402 -1064.26 -33.8697 -20.7681 -39.0045 -321.297 7045.06 192.251 2436.62 85.3413 163.966 79.8048 871.823 2711.04 -1968.14 0.675793 -3.0325 -5.16252 -0.813155 3.90995 8.63386 11.6335 1.58205 4.84317 1.6501 3.7624 -126.379 1.53353 -40.9258 1.71264 -24.0577 225.966 -7.56414 68.6435 -5.25716 38.384 -31.1137 4.00916 -4.49557 4.67277 0.841868 -261.725 -0.15066 -78.4964 3.16632 -45.1139 150.198 13.8589 58.5467 5.7102 14.5122 5.70353 25.4973 -3950.14 30.7407 -1292.33 9.25177 34.3551 9.52762 -414.658 -7418.02 146.68 -2332.01 49.0239 98.3515 42.3727 -682.414 -892.878 67.3736 -186.393 53.1485 83.0111 48.6497 18.3465 1723.73 -4311.55 0.198524 0.188221 1.24127 -0.768586 0.513458 -1.12453 3.41749 -0.132211 0.963454 -0.0544558 0.560114 7.84409 -0.0898774 2.27659 0.0845511 1.21738 -54.3312 0.169464 -19.3714 0.836679 -11.7369 -29.4084 2.92321 -9.26428 1.09659 -5.73684 -34.3698 -0.164561 -11.0902 0.987232 -6.99458 44.1229 -1.06694 13.2457 -0.407538 -0.377843 -0.365002 3.41579 245.177 -1.79746 74.7197 -0.56757 1.8445 -0.627115 20.0983 1783.58 0.826793 623.449 -0.783334 -14.2949 -0.662909 227.351 -843.939 47.109 -272.123 18.5457 14.9434 16.1024 -83.7157 506.369 2065.01 0.322581 0.288333 2.22727 -0.744218 -2.51696 -0.479352 5.55307 0.0592348 1.71566 -0.0756465 0.960044 12.0163 -0.378224 3.95472 -0.120148 2.53554 -97.4889 2.19501 -33.9409 2.32793 -20.2731 -28.476 -5.86622 -10.0267 -2.93164 -6.78755 168.481 -5.10308 54.4018 -2.05648 31.7869 71.6951 0.625282 22.8152 0.229502 -0.503452 0.199515 6.87546 375.583 -7.76578 124.198 -2.40722 -2.37693 -2.63688 40.7417 3200.36 -39.9 1100.78 -15.4094 -43.7413 -13.9746 390.169 -817.181 -120.766 -283.7 -47.2063 -61.9312 -43.1466 -102.511 822.798 3301.37 -0.295843 -0.281294 -1.90338 0.894602 1.33135 0.558865 -5.0928 0.0132844 -1.45424 -0.00290393 -0.887151 -11.7229 0.171246 -4.0575 0.125174 -2.52948 83.3119 -0.412105 28.5483 -0.997957 17.0089 34.2301 -2.56979 10.543 -1.28689 7.18749 -89.1178 -1.29719 -30.1266 -2.65655 -18.1434 -65.7526 0.00847791 -19.898 -0.00225826 -0.160413 0.0531903 -5.31834 -366.414 3.45572 -125.32 1.30719 2.48475 1.23299 -43.7751 -2734.96 2.06416 -930.701 5.15189 15.6823 2.4964 -323.378 982.309 -38.9021 312.144 -17.2752 -17.5945 -14.9475 93.5128 -754.599 -3079.79 0.0408248 0.0720521 0.0572685 -0.663269 0.0648718 0.645924 0.702779 0.149003 0.208821 0.113015 0.112341 3.00277 -0.180887 0.957344 -0.169942 0.563546 -2.50668 -2.24779 -0.916751 -2.23562 -0.506189 -25.3787 -2.05608 -8.23844 -1.07661 -5.34601 -4.34239 0.0289774 -2.1451 -0.574117 -1.61613 9.0735 1.29712 2.81591 0.482576 0.991435 0.471361 0.798148 93.8552 -3.74039 30.3921 -1.22237 -3.50952 -1.22305 9.51012 82.289 49.4028 29.2677 16.9084 49.1126 15.6482 11.0333 -728.297 -46.9441 -239.495 -17.774 -25.806 -15.4317 -77.6319 104.131 527.607 0.00643362 0.0113439 0.0105183 -0.106843 -0.00110609 0.104982 0.110752 -0.128402 0.00637344 -0.184203 0.00544086 0.472754 0.141125 0.155155 -0.284989 0.0595297 -0.46039 1.29165 -0.0711842 1.60055 -0.0780539 -4.08814 2.99858 -0.746065 1.22585 -0.639393 0.0740393 -3.97192 -0.0115848 0.0680748 -0.0598921 1.4299 -1.10288 0.21537 -0.413468 -1.58254 -0.436838 -0.106207 14.7765 2.94523 4.87725 0.921922 -5.93347 0.938637 1.59195 15.1137 -28.2296 3.2484 -8.13884 -34.9945 -7.80036 -0.226289 -117.318 56.1418 -27.4633 22.7494 22.6133 19.9766 -1.18697 16.4101 83.1124 0.012701 0.0350545 -0.0525515 -0.0982118 0.632754 -0.273823 0.218641 0.0375659 0.0759913 0.0377847 0.0428031 1.4609 -0.461916 0.512928 -0.391197 0.314105 2.30021 -0.395423 0.943732 -0.91627 0.733001 -3.75787 2.62141 -1.34226 1.2336 -0.989385 -42.3553 0.119448 -13.4073 0.0756823 -7.93205 2.82285 0.327885 0.970953 0.146331 0.331037 0.145183 0.350815 45.6621 -9.61113 15.769 -3.09334 -8.13615 -3.20505 5.61654 -75.5112 8.46194 -29.1 1.88459 19.8828 2.54742 -12.3856 -107.841 49.025 -37.8038 19.8637 22.8294 18.9773 -13.8598 32.396 203.164 -0.203019 -0.288992 -1.11307 2.13415 2.14845 -1.2578 -3.49487 0.257612 -1.13192 0.159986 -0.66883 -12.0437 -0.03716 -3.89499 0.113504 -2.24675 48.7197 1.7729 16.645 0.819159 10.047 81.6589 -5.79716 26.6336 -2.49226 17.4941 -143.813 -1.00003 -47.6425 1.9376 -28.3199 -45.1219 2.14469 -14.8078 0.770113 1.28411 0.737244 -4.76341 -376.441 -0.89003 -123.049 -0.245778 2.23819 -0.242318 -39.3154 -1599.37 -42.8676 -543.176 -15.3164 -21.5288 -13.7668 -187.334 2343.38 -86.4282 773.005 -31.1862 -30.9205 -29.4494 251.209 -517.835 -2409.73 0.201879 0.289768 1.07412 -2.1493 -1.87224 1.20457 3.47525 -0.242984 1.23461 -0.212578 0.782035 12.076 0.0196475 4.45726 -0.451424 2.86901 -47.0148 -2.55577 -15.6435 -1.39189 -9.23821 -82.2386 4.84762 -26.618 2.04188 -17.0607 125.324 -0.65631 43.3966 -2.09845 26.7732 44.8686 -2.01919 15.6633 -0.709653 -1.73731 -0.69613 5.66045 377.451 0.525425 134.878 0.13576 -9.27926 0.0861107 51.1318 1543.4 59.8587 514.996 20.2699 33.9372 19.7659 171.479 -2360.02 68.0881 -774.577 26.1554 22.1851 23.6399 -249.055 514.927 2403.61 -0.124141 -0.180152 -0.572158 1.54482 -1.00236 0.387162 -2.13703 0.181445 -0.813279 0.0791607 -0.444545 -7.50784 -0.262679 -2.74902 -0.167622 -1.84119 25.0437 1.80109 7.45699 0.986669 3.5608 59.1095 -8.77933 21.3844 -5.29573 13.0729 67.0962 1.87165 21.686 1.90947 12.795 -27.5909 1.51732 -10.0973 0.511556 0.624532 0.558088 -4.00968 -234.667 -5.5457 -83.3945 -1.6572 -3.57196 -1.8871 -31.2567 -822.133 -41.5081 -255.157 -13.1904 -23.4447 -13.6251 -71.8091 1696.28 -150.241 599.827 -50.7728 -89.1831 -49.6789 223.659 -316.643 -1484.12 -0.0499851 -0.04633 -0.368687 0.758699 -0.204489 0.101769 -0.86047 -0.198281 -0.260536 -0.171094 -0.0991289 -1.9308 0.206834 -0.484079 0.219405 -0.229352 16.1377 0.846587 5.51437 1.40291 3.31458 29.0301 4.34172 9.6343 2.69176 4.88082 13.6881 -0.020235 4.34459 -0.0574039 2.78559 -11.1094 -1.72454 -3.48958 -0.646503 -1.49553 -0.634125 -1.02749 -60.3496 4.29136 -16.8022 1.39258 4.55149 1.37794 -3.33128 -529.766 -19.875 -179.94 -7.10585 -31.8959 -6.04377 -62.2122 833.083 91.7664 277.981 37.0337 57.4557 33.4398 92.8654 -127.496 -516.66 -0.0506102 -0.0354143 -0.451257 -0.349864 0.477517 0.482456 -0.87123 -0.614777 -0.166956 -0.0269321 -0.10838 -1.47589 0.468631 -0.492517 0.709719 -0.328112 19.7518 -4.2929 7.19914 -0.830978 4.43467 -13.3868 22.213 -5.7594 10.4009 -3.09003 -31.9641 6.24516 -10.9727 6.8902 -6.68212 -11.2484 -5.30965 -2.69971 -1.90351 -0.254977 -1.80584 -0.189036 -46.1308 9.7509 -15.3959 3.0756 14.7732 3.05775 -5.11607 -648.41 92.3026 -230.082 27.5668 16.7262 30.174 -86.2796 -384.165 420.954 -153.377 146.227 196.237 139.319 -68.6393 -129.09 -487.63 0.0107208 0.00988105 0.0775252 -0.159791 0.0456761 -0.0254817 0.184553 0.0652675 0.0571352 0.0620427 0.00118284 0.411792 -0.595529 0.166222 -0.563009 0.101104 -3.39333 -0.153303 -1.0546 -0.754306 -0.566677 -6.11407 -3.8259 -1.93381 -2.02773 -0.961352 -3.05746 3.99449 -1.58063 2.53414 -1.13191 2.38274 0.565611 0.75925 0.245225 0.538925 0.249135 0.227907 12.8711 -12.4054 4.89584 -3.98967 -11.7274 -4.09239 2.03757 111.396 3.63835 35.5402 0.975424 16.7591 1.06141 10.8245 -175.457 -75.028 -56.723 -30.2962 -40.0484 -27.8898 -17.6951 27.3452 110.64 +13 0.0137433 0.0360737 -0.0533561 -0.259142 1.50432 -0.706356 0.227139 0.000308665 0.0758657 0.0352547 0.0352092 1.54908 -0.158481 0.512488 0.0189375 0.252471 2.36147 -0.938579 0.72114 -1.63481 0.512888 -9.35581 1.48075 -3.17757 -0.722814 -2.14343 -105.72 -0.0817556 -34.9887 0.19447 -21.2373 2.81549 0.00277935 0.940098 0.00257933 0.293797 0.00252209 0.315784 49.8905 -3.40058 16.5488 -1.14162 0.425516 -1.14006 5.47156 -78.3866 20.7045 -24.6776 6.9943 36.0808 6.69122 -7.31418 -253.33 25.5318 -85.5797 8.97837 -14.2468 8.56665 -29.2539 31.0215 210.495 0.0262864 0.0490946 0.0232717 -0.387102 0.0307998 0.409951 0.434442 0.0327199 0.150448 0.0741231 0.084565 2.10822 0.00165289 0.734879 0.259925 0.43118 -1.02998 -0.81323 -0.423815 -1.19341 -0.14993 -13.9756 -1.5806 -4.57569 -1.61356 -2.84284 -2.16455 5.6667 -2.09102 3.91569 -1.60921 5.3851 0.270822 1.84225 0.0872979 0.61724 0.0968454 0.645963 67.8986 0.0384403 23.3254 0.0110829 5.60659 0.0517991 8.23725 34.189 18.0249 13.1817 6.16894 26.4514 5.82134 5.56832 -378.421 -30.3219 -124.752 -9.95025 -30.9181 -9.58176 -40.6917 59.334 344.246 -0.0015191 -0.00282931 -0.00149411 0.0226176 -0.000809104 -0.0239474 -0.0251066 -0.0297663 -0.00685143 0.0202158 -0.00688533 -0.121496 -0.0504332 -0.0295704 0.1936 -0.0402112 0.0661274 0.786727 0.0167869 0.248177 0.0277231 0.816566 0.766484 0.405434 -0.463205 0.357931 0.0568622 9.13589 -0.0820282 6.28092 0.074662 -0.311207 -0.246003 -0.0912338 -0.0857248 0.166784 -0.0847424 -0.0218636 -3.91297 -1.08302 -1.06982 -0.359019 4.15531 -0.375256 -0.198246 -2.19503 -17.4116 -0.615645 -5.57272 -5.49469 -5.8331 -0.129544 22.1104 13.9408 9.78171 5.17951 -8.25692 4.92124 4.82781 -3.42893 -19.8709 0.212323 0.290456 1.19469 -1.99532 -1.75813 0.846785 3.50912 -0.0128058 1.14855 -0.0510353 0.700339 12.4728 0.16263 4.06109 0.056269 2.4684 -52.8756 -0.770788 -17.7631 -0.743788 -10.5086 -72.0374 3.90674 -24.0546 1.06982 -15.4578 123.558 4.3989 41.6053 -2.2759 24.7835 43.497 -0.10229 14.3294 -0.0307042 -0.383658 -0.044142 4.66359 401.705 3.50928 131.844 1.14873 1.3604 1.09355 42.5958 1755.15 18.5268 588.318 6.60972 18.6189 5.99628 198.105 -1950.58 61.2982 -651.508 19.8471 10.0806 20.8681 -218.062 479.258 2469.46 -0.214056 -0.291586 -1.22166 1.99373 1.93022 -0.890468 -3.53776 0.00955226 -1.2133 0.143914 -0.744951 -12.5213 -0.156324 -4.30458 0.466643 -2.62565 54.069 1.00444 18.4436 0.955502 10.9004 71.9797 -2.97538 24.4314 -0.453228 15.3735 -135.652 -0.872663 -44.4433 3.69607 -26.8094 -43.8521 0.075375 -14.904 0.0243377 1.15086 0.0261258 -5.15075 -403.268 -3.37396 -137.246 -1.14666 9.86647 -1.09242 -47.6005 -1794.76 -23.7305 -607.784 -7.99656 -23.3528 -7.88241 -208.906 1949.02 -44.4932 658.136 -14.5896 1.04253 -15.6535 224.968 -483.17 -2485.97 -0.155227 -0.215577 -0.784732 1.63894 -0.481935 0.244874 -2.56548 0.0254517 -0.810488 0.0477089 -0.423831 -9.2573 -0.0927889 -2.87284 0.0613317 -1.44534 34.7312 1.03188 11.0831 1.01749 6.30055 59.171 -6.31969 20.3649 -2.46796 12.5157 33.8694 -2.85726 12.593 -1.45958 8.18795 -31.8003 0.207741 -10.2348 0.0691688 0.366409 0.077313 -3.16346 -298.146 -2.00523 -94.8208 -0.68145 1.20386 -0.62672 -28.5502 -1152.87 -23.8003 -373.5 -8.03711 -23.9349 -8.09973 -117.357 1602.19 -106.503 546.094 -33.5781 -36.9678 -35.8537 189.787 -350.381 -1814.86 0.00340098 0.00881324 -0.0358341 -0.0848321 0.648721 -0.291103 0.0562089 0.00042449 0.0162582 -0.0362003 0.00634985 0.378459 0.141153 0.119928 -0.0451578 0.071313 1.58597 0.947288 0.538314 1.63909 0.420903 -3.0627 -1.72278 -1.03514 0.92962 -0.8677 -45.5908 1.00485 -16.2596 -0.691992 -10.4896 0.696735 0.00356441 0.211851 0.000206141 -0.298536 -0.00111294 0.0573422 12.1888 3.03122 3.92972 1.00902 -0.964966 1.00946 1.22226 -52.6447 -21.0069 -17.7684 -6.88087 -36.3366 -6.79251 -6.09427 -82.9298 -31.4911 -27.9239 -10.8583 16.3886 -10.7005 -9.49084 7.67674 51.7566 0.00898376 0.0258783 -0.122834 -0.250316 2.14311 -1.01 0.148477 0.0169446 0.0593389 0.0813843 0.0439758 1.11127 0.0049751 0.418859 0.392545 0.306979 5.43646 -0.61647 1.67081 -1.08832 0.999114 -9.03719 2.29584 -2.80211 0.32051 -1.91143 -150.613 1.12929 -49.8731 2.59846 -31.0638 1.84044 0.140173 0.69507 0.0452232 0.674141 0.0509188 0.285643 35.7901 0.108376 12.9713 0.0383156 8.44191 0.0605369 5.0144 -180.458 13.491 -57.047 4.52782 23.8618 4.32159 -16.9441 -244.703 40.2862 -77.8412 12.7941 4.62762 13.4587 -23.5054 20.2783 144.334 -0.00688941 -0.0185284 0.0802499 0.178563 -1.43092 0.654826 -0.113863 -0.0159746 -0.0313418 0.0114128 -0.0192698 -0.795647 -0.0333003 -0.232469 0.128527 -0.136799 -3.55175 0.645275 -1.30854 0.228962 -0.750449 6.44668 -0.863414 2.26854 -1.92872 1.43269 100.562 2.4572 32.8831 2.32438 20.4909 -1.41138 -0.132123 -0.415988 -0.0457528 0.0930758 -0.0451472 -0.102059 -25.625 -0.716105 -7.83951 -0.238847 2.74989 -0.247993 -2.14234 117.897 -14.1808 42.0714 -4.45625 -4.92173 -4.74934 15.8451 174.559 -14.7605 60.3957 -5.52988 -33.9903 -5.24498 21.5924 -15.5509 -106.824 -0.199477 -0.202303 -1.22039 0.902049 -0.411732 0.964708 -3.29681 0.0104795 -1.07324 -0.057244 -0.641815 -8.68731 -0.0970761 -2.82703 -0.334061 -1.71646 54.013 -0.416719 18.2584 -0.773908 10.8717 32.5668 -2.41212 11.0032 -2.73107 6.78331 28.9357 -3.07553 7.50608 -2.38013 4.57696 -40.8655 0.0832796 -13.4144 0.02232 -0.508819 0.0367254 -4.33877 -279.788 -2.09648 -91.7969 -0.668829 -7.27867 -0.647207 -29.654 -1792.91 7.72036 -603.479 2.43859 14.9202 2.97216 -205.02 881.821 -39.3723 296.855 -12.9453 -45.1267 -13.2994 100.885 -450.263 -2113.08 -0.316781 -0.292475 -2.23824 0.832926 2.98258 0.298546 -5.23552 0.0111894 -1.78181 0.0925471 -1.06983 -12.5595 0.0844225 -4.42896 0.382183 -2.72207 99.0616 -1.85808 33.645 -1.77426 20.2609 30.0712 2.7777 9.48668 1.50226 5.96447 -209.61 -6.3899 -69.1621 -2.64686 -40.9219 -64.8966 0.0871942 -21.9427 0.0203713 0.707962 0.0255881 -7.52496 -404.498 1.79506 -140.053 0.596937 8.05255 0.582693 -50.1671 -3288.25 38.3644 -1110.31 12.7122 35.2175 13.1119 -379.692 814.248 53.9924 261.953 17.9989 30.9717 17.8821 81.1259 -715.042 -3271.26 -0.271162 -0.277413 -1.68349 1.06339 0.892444 0.479846 -4.48156 0.0322395 -1.3922 0.0314469 -0.778783 -11.9127 0.0853918 -3.68635 0.159411 -1.96258 74.5092 -0.339824 24.6371 -0.610953 14.7176 38.3918 -1.71992 12.4194 -1.11383 8.14046 -62.7191 -4.70942 -22.5093 -3.16034 -13.305 -55.5509 0.261904 -17.6837 0.0804899 0.211234 0.0967468 -5.34236 -383.666 1.81677 -121.793 0.602031 3.2773 0.577046 -36.5323 -2473.26 5.449 -820.313 2.05719 10.4771 2.12241 -270.883 1039.55 -26.1311 339.991 -9.52864 -15.1866 -7.95439 109.149 -612.069 -2879.51 -0.00327223 -0.00121494 -0.0236931 0.0176485 -0.0234212 0.0241404 -0.054081 0.000129752 -0.00239265 0.151996 0.0118297 -0.052172 -0.270906 0.0275151 0.282472 0.0823528 1.04862 -0.00614442 0.346411 -0.753198 0.178063 0.637165 -2.57975 0.618994 -1.09168 0.825302 1.64599 -1.23377 0.387259 0.416947 0.186041 -0.670358 0.00101778 -0.0943372 0.00341425 1.25545 0.00800402 0.0575956 -1.68028 -5.8167 0.404019 -1.94442 6.06433 -1.94653 0.78793 -34.808 0.106824 -11.5377 0.342626 16.6249 0.165586 -3.79833 17.2527 -46.4869 13.0957 -17.1606 -19.6248 -16.0666 9.27778 -7.38612 -28.4943 -0.0103378 -0.0038428 -0.0748479 0.0557468 -0.0739144 0.0761834 -0.170855 -0.0534709 -0.070892 -0.182142 0.0015021 -0.165018 -0.00471698 -0.0766696 -0.559258 0.101678 3.31267 -0.0640976 1.05616 0.418378 0.761113 2.01263 3.67984 1.03724 2.45613 0.910218 5.19455 -2.26045 2.15343 -3.28739 1.93553 -2.11782 -0.442035 -0.821395 -0.145187 -1.50701 -0.160977 -0.351641 -5.31465 -0.101509 -2.23688 -0.0318645 -12.0098 -0.0779707 -1.05617 -109.961 1.32636 -35.6035 0.214188 -9.39371 0.35517 -11.1793 54.4967 66.6846 24.7945 23.5682 44.5948 22.9669 12.5296 -23.3346 -90.0337 -0.424147 -0.0655038 -3.19306 -3.69806 1.69507 4.12851 -7.00999 -0.169113 -2.41596 -0.228223 -1.41567 -2.81287 -0.141641 -0.934671 -0.412729 -0.559457 141.321 -3.65834 44.9667 -2.80769 26.8618 -133.511 1.74813 -45.8207 -0.436814 -26.914 -119.126 -7.32373 -41.025 -5.48056 -23.7232 -86.8919 -1.40454 -29.6298 -0.488079 -1.96202 -0.502357 -10.3237 -90.5928 -3.04512 -30.1375 -1.00593 -8.89605 -1.07775 -10.0058 -4691 77.0284 -1516.88 24.7799 56.3608 23.6322 -474.881 -3615.13 14.4603 -1229.84 8.80193 -24.9943 8.83997 -426.34 -957.39 -3423.72 0.431454 0.184386 2.94875 0.799211 -2.09534 -1.92697 7.13076 0.108301 2.32422 0.022244 1.46137 7.91791 0.193788 2.56609 -0.125837 1.70854 -130.508 1.14643 -43.9279 0.952479 -25.9389 28.854 -2.4685 9.51832 -1.84484 5.52798 147.256 1.11087 47.9631 0.254401 27.9711 88.3889 0.902138 29.0382 0.300888 0.261195 0.301533 9.40075 255.008 4.17191 83.44 1.36796 -2.6052 1.41696 26.7926 4332.07 -21.7421 1453.97 -7.52987 -15.7478 -8.25294 491.206 781.289 -40.8655 258.852 -16.7024 -29.6046 -13.805 85.3812 973.884 3828.01 0.320998 0.172689 1.97371 0.157096 0.241476 -1.78266 5.30522 0.041238 1.80397 0.118675 1.0959 7.41563 0.155361 2.67086 0.245533 1.62511 -87.3536 -0.684957 -29.5844 0.096834 -17.5257 5.67164 3.31352 1.63045 3.0873 0.490776 -16.9704 -1.2801 -4.57445 -0.00508383 -3.01195 65.7605 0.346116 22.222 0.11338 1.03825 0.123253 7.59904 238.832 3.34614 83.8915 1.14579 5.36236 1.13786 30.7788 2899.61 17.5857 977.221 5.41871 1.4246 5.0268 332.854 153.573 60.5404 46.5394 18.2343 56.4574 20.3649 12.5365 724.561 2952.13 -0.297367 -0.159178 -1.82498 -0.117018 -0.49513 1.8058 -4.91466 -0.0378402 -1.54357 -0.172418 -0.898879 -6.83543 -0.109092 -2.0594 -0.505498 -0.978338 80.7714 0.58291 26.913 0.0470647 15.7749 -4.2247 -0.902351 -2.01841 -1.21223 -1.13003 34.7967 0.247969 12.2853 -0.236439 8.16499 -60.9194 -0.317645 -19.5316 -0.0977252 -1.47813 -0.0998395 -5.99126 -220.146 -2.35188 -68.6861 -0.804816 -10.937 -0.83197 -19.7429 -2681.12 -15.1445 -893.8 -4.42744 -4.34017 -4.28004 -298.076 -114.394 -16.8298 -49.1783 -6.49708 -22.424 -6.15535 -23.6632 -671.22 -2732.46 -0.00115024 -0.00204323 -0.00170786 0.0186732 -0.00022303 -0.0185704 -0.0190103 -0.000505295 -0.00906836 -0.064533 -0.00373633 -0.0877406 0.217468 -0.0439449 -0.11054 -0.0298349 0.0755876 1.10764 0.0153848 1.90126 -0.063514 0.674159 1.4911 0.0481008 2.15153 -0.0365745 0.0156741 3.16437 0.351739 2.00404 0.291599 -0.235642 -0.00419471 -0.101148 -0.00346193 -0.533483 -0.00530425 -0.0496888 -2.82582 4.66914 -1.25762 1.55812 -2.37447 1.5595 -0.633335 -2.50906 -24.5134 -0.619549 -8.20057 -42.0767 -7.93384 -0.0535806 18.2544 27.0029 2.90175 9.71263 38.9248 9.25472 -1.1556 -2.59634 -14.7555 -0.0138761 -0.0385227 0.0589347 0.103179 -0.692758 0.301204 -0.229334 -0.024422 -0.0852242 -0.103605 -0.0600558 -1.65424 -0.00222476 -0.588691 -0.470788 -0.403454 -2.60837 0.767349 -0.764705 1.31608 -0.461713 3.72507 -2.83532 1.16936 -0.724624 0.831147 48.6856 0.144639 15.9972 -0.316675 9.6672 -2.84269 -0.202045 -1.02046 -0.0650418 -0.85864 -0.072577 -0.38835 -53.2775 -0.0500835 -18.5614 -0.0176831 -10.1285 -0.0471992 -6.71935 86.5822 -16.9084 26.5533 -5.70045 -29.0175 -5.4149 7.30983 100.865 -50.705 32.3446 -16.4892 -12.6032 -17.0265 9.94082 -31.3213 -218.688 -0.0353275 -0.0628974 -0.0457647 0.561673 -0.0509682 -0.556836 -0.583867 -0.0290813 -0.191586 0.00797847 -0.106455 -2.70094 -0.0486316 -0.885326 0.149389 -0.484207 2.02548 0.764402 0.54591 0.278008 0.214363 20.2781 0.659719 6.89825 -0.527486 4.21732 3.58194 9.32929 1.00483 3.7034 0.657094 -7.23729 -0.240905 -2.38821 -0.0831167 0.0595953 -0.0841978 -0.779025 -86.988 -1.04795 -28.6773 -0.350612 3.17456 -0.363219 -9.34148 -67.2339 -16.972 -19.5593 -5.38826 -6.23485 -5.68798 -4.65464 549.077 14.5056 185.689 4.61792 -6.92336 4.6898 63.6474 -79.7417 -453.606 -0.596124 0.210089 -2.99337 -2.64313 -0.713693 3.05513 -9.8523 -0.159428 -3.37169 -0.254058 -2.10022 9.02167 -0.0760142 3.00383 0.0449289 1.99583 132.483 -5.50779 43.8077 -5.4398 25.3244 -95.4252 -11.6812 -32.4282 -6.77262 -20.4183 50.1569 0.555912 16.155 -0.555415 11.231 -122.124 -1.32737 -41.4465 -0.455074 -2.20635 -0.478757 -14.3178 290.557 -1.61948 96.79 -0.503566 1.07479 -0.518991 32.1811 -4397.63 118.201 -1458.6 36.928 114.969 37.0316 -481.217 -2583.86 -223.082 -873.209 -83.953 -134.485 -76.5258 -298.376 -1345.58 -3925.89 0.456638 -0.145793 2.21871 1.82538 1.64543 -2.73977 7.54697 0.0684576 2.6643 0.199183 1.76681 -6.26065 -0.0356505 -1.77725 0.0990909 -0.781954 -98.1971 4.58429 -32.5784 3.99289 -18.7737 65.902 9.76652 23.3179 5.21409 15.2666 -115.637 -0.0852456 -37.2569 -1.17353 -22.977 93.5481 0.573305 32.4223 0.200995 1.72787 0.227834 11.6327 -201.634 -0.774216 -60.5705 -0.241728 2.05116 -0.254258 -15.7769 3259.56 -98.7179 1083.51 -31.0534 -84.3498 -31.1469 359.098 1784.45 184.74 619.703 68.9686 102.568 62.8702 222.447 1030.73 3051.67 -0.534079 0.173434 -2.62332 -2.22863 -1.23465 2.89086 -8.82686 -0.0987933 -2.93315 -0.149914 -1.81973 7.4476 0.0747176 2.75015 0.106574 1.82822 116.104 -5.36376 38.2225 -4.31518 21.9795 -80.4605 -9.44231 -27.113 -4.17307 -17.3565 86.7685 1.60753 29.3289 1.65884 18.8346 -109.413 -0.825277 -36.4086 -0.278072 -1.33461 -0.297979 -12.0871 239.861 1.61469 85.7084 0.515364 2.37916 0.534656 32.4334 -3853.97 115.469 -1274.53 36.6812 90.7504 36.4143 -417.96 -2178.66 -180.751 -732.124 -68.6186 -85.6412 -63.4664 -247.445 -1205.53 -3560.65 0.00420401 0.00380754 0.0306091 -0.0626976 0.0191567 -0.0108415 0.0694807 0.000260645 0.0146433 0.0608143 0.0198186 0.163504 -0.245613 0.0361491 -0.0205782 0.0828095 -1.35472 -0.391403 -0.476656 -1.30921 -0.273917 -2.26358 -2.73221 -0.669996 -0.763882 -0.196486 -1.3463 -1.34605 -0.350324 -0.438665 -0.177152 0.861245 0.00222382 0.216804 0.00338977 0.503301 0.00510577 0.0256055 5.26589 -5.27333 1.36145 -1.75685 -0.43984 -1.72613 0.190092 44.9685 8.69914 15.5501 2.88682 29.0273 2.8681 5.56234 -61.2917 -49.6105 -18.9221 -16.5109 -14.0793 -16.8247 -5.37251 9.48934 43.1962 -0.0739045 -0.0521239 -0.656586 -0.497295 0.711244 0.688979 -1.22144 0.163758 -0.400342 -0.224103 -0.243036 -2.23831 0.0114003 -0.738589 -0.924267 -0.477052 29.0596 2.72142 9.98803 -0.399404 6.20699 -17.9539 -16.1579 -5.335 -13.2616 -3.1202 -49.9848 -8.5845 -15.5543 -13.2527 -9.11182 -15.1403 1.35201 -4.99236 0.434002 -1.86516 0.465969 -1.62912 -72.0881 0.241642 -23.8707 0.0754636 -19.8723 0.190993 -7.85216 -964.605 -61.031 -328.326 -20.7425 7.65176 -20.4508 -113.981 -486.144 -293.974 -150.459 -96.2281 -241.694 -94.2098 -42.6578 -166.818 -715.937 0.0595813 0.0548219 0.444413 -0.908861 0.251292 -0.119718 0.984716 0.0335752 0.280255 -0.0382898 0.132523 2.35416 0.0561181 0.626027 -0.294321 0.262185 -19.6691 -0.42128 -6.48409 0.0111014 -3.83947 -32.8127 -1.61698 -10.5244 -1.15361 -5.79382 -17.6603 -3.82651 -7.02427 -2.67445 -4.79208 12.206 0.278444 3.67361 0.0971205 -0.305727 0.0906642 0.961729 75.8195 1.20821 21.8686 0.398141 -6.29064 0.415613 5.02046 652.897 9.86937 216.113 3.10671 0.557611 3.40389 71.0654 -888.48 -33.3907 -288.953 -12.0166 -25.0292 -11.7034 -91.6252 134.488 614.719 0.165169 0.253496 0.739205 -2.07202 -0.564165 0.720293 2.72978 -0.0455447 0.928231 -0.0521771 0.549671 10.8857 0.0776949 3.64067 0.0652432 2.06428 -32.7162 -1.12518 -10.9889 -0.749319 -6.30501 -74.8064 7.04543 -25.4889 3.81133 -16.6667 39.6483 -1.18352 11.425 -2.80356 5.76971 33.8369 -0.373617 11.4343 -0.122939 -0.40155 -0.133667 3.91994 350.589 1.68343 117.136 0.536549 1.53371 0.497326 39.2593 1085.98 25.8089 363.975 9.00752 17.918 8.54498 122.507 -2025.56 117.602 -685.752 35.9968 59.2142 37.856 -235.267 372.821 2001.8 -0.166525 -0.255275 -0.752116 2.08206 0.666956 -0.768092 -2.7522 0.0421429 -0.986929 0.133697 -0.663566 -10.962 -0.0766959 -3.88827 0.367447 -2.58384 33.2876 1.28716 11.4685 0.865487 6.81864 75.1687 -6.08384 24.9595 -3.25629 16.0788 -46.8723 2.44744 -14.2082 4.22041 -7.61865 -34.1147 0.345483 -11.9503 0.11687 1.07495 0.117339 -4.36813 -353.049 -1.66208 -122.726 -0.563442 7.75567 -0.538505 -44.2648 -1104.95 -29.4092 -376.698 -9.90998 -20.5121 -9.95881 -131.155 2035.37 -100.197 677.287 -30.5328 -49.1484 -32.2477 224.75 -375.881 -2017.35 0.164337 0.252384 0.731702 -2.06563 -0.505005 0.69184 2.71605 -0.0409954 0.883415 -0.0405833 0.530763 10.8379 0.0759505 3.4561 0.0468548 1.99047 -32.3841 -1.28008 -10.1885 -1.25853 -5.72627 -74.5756 7.88252 -25.6365 4.14121 -16.4777 35.4907 -0.62881 10.2718 -1.20361 5.29892 33.6666 -0.336037 11.045 -0.112479 -0.305892 -0.119892 3.5616 349.051 1.64591 113.002 0.557869 1.13831 0.511541 35.4271 1074.96 29.2274 345.038 10.0134 29.173 10.0634 106.25 -2019.31 132.742 -687.72 41.1022 65.1985 44.0962 -238.584 370.944 1992.2 0.0197329 0.0334086 0.0361173 -0.351012 0.0548981 0.320352 0.326131 -0.000750427 0.105573 -0.0228579 0.0605701 1.43464 0.21193 0.462696 0.0819333 0.26612 -1.5985 1.09163 -0.526449 1.77503 -0.271071 -12.6726 1.53125 -4.23122 2.18151 -2.66422 -3.85813 3.34661 -0.953809 3.82448 -0.499457 4.04253 -0.00587295 1.32207 -0.00377808 -0.18535 -0.00608617 0.424077 46.2046 4.55235 15.0701 1.51429 1.7767 1.4933 4.80568 53.0607 -24.1127 17.5521 -8.07405 -39.215 -8.10669 5.74669 -343.14 26.0188 -114.604 8.58032 37.7557 8.43943 -38.3245 44.5413 248.316 -0.0101138 -0.0171681 -0.0186717 0.179434 -0.0232999 -0.164961 -0.167153 0.0329993 -0.0594659 0.154492 -0.0374778 -0.737233 0.00129249 -0.25251 0.715728 -0.161128 0.826385 -0.759645 0.306356 -1.47692 0.184444 6.47814 -2.20327 2.25816 -2.1548 1.40726 1.63747 5.85471 0.225862 0.139331 0.0680194 -2.07193 0.272526 -0.721869 0.0878138 1.27485 0.0949052 -0.260845 -23.7437 0.0267192 -8.06069 0.00585615 15.3584 0.0445325 -2.78247 -27.431 16.7875 -9.83072 5.74666 32.6494 5.48951 -3.74337 175.411 -38.943 60.3031 -12.1962 -38.0673 -12.3538 21.267 -22.8289 -127.402 0.00955669 0.0267085 -0.0429679 -0.0268965 0.273783 -0.110126 0.157946 0.0234417 0.0481919 -0.0143452 0.0240529 1.14692 0.046415 0.363707 -0.162261 0.193387 1.9017 -0.831069 0.695817 -0.305564 0.438592 -0.971049 1.3748 -0.357042 2.08859 -0.259102 -19.2409 0.144115 -6.42547 0.027341 -3.92681 1.95781 0.193873 0.616011 0.0671773 -0.11683 0.0667711 0.180665 36.9383 0.998183 11.9147 0.331046 -3.4699 0.344345 3.70444 -63.125 18.3381 -22.4196 5.84568 6.68427 6.11874 -8.379 -26.2934 24.6929 -9.37411 8.70039 37.5778 8.37163 -3.52902 21.5715 151.134 -0.198524 -0.188221 -1.24127 0.768586 -0.513458 1.12453 -3.28106 0.0636076 -1.09063 -0.0488916 -0.604852 -8.08259 -0.0640308 -2.66713 -0.355236 -1.39249 54.937 1.17267 18.4562 -0.0425021 10.8677 27.7483 -4.02467 9.55657 -3.26897 5.7551 36.0848 -0.858522 11.7319 -1.01511 7.21583 -40.6701 0.522327 -13.5363 0.170135 -0.439626 0.186002 -4.50597 -260.312 -1.38612 -86.1989 -0.432545 -7.72594 -0.394872 -28.3889 -1823.58 -27.4774 -611.268 -8.94985 -1.30305 -8.73113 -206.008 751.351 -69.0983 256.208 -20.4696 -55.4541 -22.067 88.9872 -448.111 -2064.52 -0.322581 -0.288333 -2.22727 0.744218 2.51696 0.479352 -5.33138 0.0948854 -1.80922 0.110448 -1.11282 -12.3816 0.152306 -4.31521 0.407511 -2.69261 98.5759 1.01663 33.3223 -0.386636 19.9312 26.8686 1.38205 9.23835 1.08623 6.39698 -176.887 4.24963 -58.1135 3.04641 -34.5932 -66.0848 0.778731 -22.3015 0.255629 0.854846 0.265856 -7.61555 -398.768 3.25283 -136.974 1.06661 8.59855 1.10409 -48.342 -3272.13 -25.2374 -1101.37 -7.39642 4.53022 -7.72743 -374.349 727.529 28.3887 247.81 8.75231 23.0513 8.82069 86.1535 -728.133 -3303.3 0.295843 0.281294 1.90338 -0.894602 -1.33135 -0.558865 4.88948 -0.076305 1.5251 0.0284391 0.95633 12.0793 -0.119131 3.71936 0.116586 2.35248 -84.2409 -1.00833 -27.7745 0.136255 -16.4436 -32.2979 0.285954 -10.2262 1.1188 -6.00683 93.5644 2.67243 32.0679 2.97237 19.6322 60.6073 -0.625634 19.3443 -0.202251 0.288068 -0.219706 5.87816 389.034 -2.54096 123.098 -0.836995 2.65066 -0.825859 36.6377 2796.29 24.6553 925.674 7.59588 0.425118 7.85503 304.478 -874.541 1.02615 -282.018 1.06337 16.0572 -0.331555 -87.8764 667.781 3078.94 0.163877 -0.975449 0.0292009 6.38345 7.13716 -4.95368 2.70843 0.0432835 0.987268 0.316513 0.593696 -41.8878 -0.781572 -14.0101 -0.188382 -8.96345 -1.29239 9.87063 0.727533 7.91177 1.74301 230.462 8.29953 78.0349 -1.63736 50.7805 -501.585 3.49971 -162.073 2.9194 -96.3837 33.5722 0.360405 11.8927 0.143227 2.64494 0.161093 4.43248 -1349.06 -16.8398 -450.755 -5.62049 -4.55604 -5.67098 -150.959 42.8996 -218.394 -11.3279 -72.895 -175.029 -69.8683 -20.4771 6240.3 179.33 2103.79 72.4609 -0.0237667 60.9572 716.092 369.904 -1611.81 -0.268749 0.947625 -0.366342 -7.22114 -13.9811 8.91427 -4.44168 -0.288594 -1.67932 -0.299334 -1.26069 40.6929 -0.118619 13.2494 0.113137 7.52473 16.2138 -5.80171 3.63434 -3.49814 0.426269 -260.706 -3.92186 -89.3529 2.4214 -58.198 982.563 6.36186 318.716 8.42622 191.037 -55.0566 -2.3893 -20.0013 -0.766413 -2.52179 -0.856644 -7.74998 1310.58 -2.48991 430.146 -0.857955 2.92589 -0.979797 138.944 -538.201 127.937 -140.292 42.5497 76.7494 41.4744 -20.4032 -7059.21 -104.179 -2399.32 -41.2653 10.3014 -37.114 -829.676 -606.623 731.184 0.236274 -0.321552 0.945739 6.19604 4.80625 -5.77711 3.90496 0.347429 1.41396 0.129598 0.846183 -13.8081 0.159826 -4.52846 -0.308159 -2.86176 -41.8572 8.8814 -12.9753 4.83279 -7.65626 223.696 9.21824 75.5193 8.07927 44.7183 -337.774 -1.74651 -109.437 -5.09617 -67.2065 48.4037 2.87496 17.0685 1.00033 1.11333 1.01666 6.32005 -444.711 3.4123 -146.659 1.12255 -6.78503 1.1673 -47.8303 1389.41 -195.376 441.684 -61.0697 -105.237 -62.3422 133.118 6057.09 195.048 2037.97 73.4769 174.509 68.3719 691.205 533.32 857.283 0.316575 0.273047 2.0617 -0.641267 -1.37401 -0.786706 5.23212 -0.0177725 1.78159 -0.0481365 1.07037 11.7252 0.047387 4.02069 -0.187231 2.40688 -91.2479 -1.87475 -30.384 -0.949815 -18.2176 -23.1517 -2.31089 -7.89807 -2.74757 -4.79903 96.563 -6.09342 33.1622 -2.3254 19.9484 64.8544 -0.141598 21.9363 -0.0587214 -0.341005 -0.0510798 7.53312 377.629 1.03386 128.301 0.312867 -3.87693 0.329228 44.4244 3028.88 44.0233 1009.29 14.1052 24.7453 14.183 336.175 -626.886 -44.6797 -212.405 -13.9448 -52.5647 -13.6297 -73.1161 714.577 3212.72 0.202753 0.174626 1.28134 -0.593223 0.608813 -1.28355 3.35095 -0.0447185 1.21549 -0.0755182 0.790999 7.49881 0.0703453 2.80623 -0.220909 1.95005 -56.7105 -1.84726 -19.0654 -0.824466 -11.4704 -21.4172 3.89188 -7.48274 2.68674 -4.27947 -42.7861 -3.21106 -12.2613 -2.06191 -6.938 41.5365 -0.366164 14.6646 -0.127476 -0.587692 -0.121428 5.43404 241.511 1.52088 87.096 0.517642 -4.65162 0.506579 33.421 1882.45 42.4549 631.297 13.8741 20.5609 14.0348 213.026 -579.92 67.512 -199.675 19.6215 45.7553 21.2368 -70.5459 457.656 2056.88 0.339954 0.276886 2.33896 -0.492115 -2.31493 -0.759158 5.61851 -0.00797855 1.83861 0.149558 1.06085 11.8901 0.130748 3.84749 0.625386 2.09703 -103.519 -2.32167 -33.9478 -1.39904 -20.2978 -17.7669 -0.990166 -5.72227 0.489677 -4.20508 162.689 -3.18742 56.538 0.214489 34.07 69.6439 -0.0602758 22.9402 -0.0348899 1.29686 -0.0244747 7.46565 382.938 2.82395 125.172 0.955001 13.5728 1.00087 40.065 3436.21 54.2545 1133.47 17.4868 35.1874 17.8825 370.047 -481.079 -20.1491 -156.886 -5.14985 6.56266 -6.75872 -50.0791 767.349 3402.11 0.114031 0.0834053 1.00926 0.673799 -1.19811 -0.972131 1.88461 -0.00693332 0.647435 0.132062 0.389199 3.5816 0.688082 1.25631 0.66153 0.769216 -44.6683 -3.73427 -15.0296 0.389476 -9.23245 24.3262 10.6415 8.87075 12.1262 5.18513 84.2004 -5.17231 27.702 2.06584 15.899 23.3606 -0.0553972 7.94861 -0.0291324 1.11176 -0.0285795 2.75936 115.351 14.7788 39.7951 4.91898 14.2475 4.93608 14.1738 1482.72 83.8786 497.525 28.4566 -6.79462 27.8353 167.896 658.689 195.21 233.505 66.7279 222.013 64.3823 87.0883 257.391 1113.39 0.0103316 0.00885964 0.0773276 -0.158173 0.0583248 -0.0324354 0.170753 -0.0422337 0.0677034 -0.29021 0.0697092 0.380451 -0.00110269 0.144498 -1.20321 0.209204 -3.42241 0.235632 -1.15021 1.08654 -0.741275 -5.71053 3.77967 -2.23241 1.39067 -1.20127 -4.09895 -2.38218 -1.10452 -1.6845 -0.553908 2.11656 -0.348831 0.794905 -0.11213 -2.39634 -0.121763 0.323446 12.253 -0.0231434 4.4644 -0.00332613 -25.8294 -0.0498083 1.73839 113.604 -5.11925 38.0899 -1.69263 -23.9047 -1.54107 12.8289 -154.626 67.4977 -57.523 20.9505 24.372 22.1838 -23.0139 23.3206 104.698 0.0850969 0.0809614 0.632562 -1.29917 0.346741 -0.120629 1.40642 0.0342897 0.440246 0.00377888 0.16424 3.47665 0.0728288 1.04985 -0.141989 0.216565 -27.9963 -0.67333 -9.11365 -0.0221823 -5.33366 -46.9039 -1.52554 -16.0193 -1.19273 -9.14967 -24.3682 -4.1179 -9.51821 -1.56273 -6.50439 17.4332 0.284773 5.57715 0.097028 0.046489 0.0985593 1.69775 111.971 1.56858 34.9866 0.541607 -3.00621 0.549763 10.0775 929.311 15.6785 305.05 5.06706 1.63424 5.25092 98.547 -1270.03 -33.5444 -430.648 -10.6659 -27.5413 -10.9467 -148.347 192.082 885.778 -0.445961 -0.00775294 -2.4799 -1.45399 -0.711969 2.61041 -7.37052 0.0169446 -2.48262 -0.0837502 -1.54781 -0.332927 -0.0464399 -0.159283 0.155708 -0.0659795 109.757 -0.570658 36.2256 -2.17276 20.8923 -52.4935 -4.46419 -18.6671 -0.689184 -11.6071 50.0358 1.96364 16.6355 0.806593 10.914 -91.3608 0.132604 -30.6776 0.05765 -0.772062 0.0477427 -10.3774 -10.7224 -0.997578 -4.61174 -0.298215 3.33915 -0.290655 -2.26944 -3643.27 9.57745 -1206.9 4.76082 43.5993 3.39724 -397.216 -1421.38 -87.3074 -495.305 -29.759 -19.1677 -27.4058 -179.292 -1006.63 -3420.58 0.370933 0.00634703 2.04527 1.13349 1.23516 -2.49654 6.13051 -0.0604491 2.12525 0.0664497 1.33896 0.272554 -0.0864212 0.345984 -0.0713152 0.298834 -90.5211 0.82852 -29.9681 1.90984 -17.3663 40.9224 4.87115 14.2519 1.29879 8.8335 -86.8043 -0.788186 -28.4501 -1.61397 -17.4985 75.9904 -0.493358 26.0148 -0.169673 0.615641 -0.161245 9.11854 8.77803 -1.85517 8.40429 -0.595035 -1.52788 -0.639123 6.42807 3004.76 -15.8184 997.407 -6.72046 -38.5665 -5.51314 329.668 1108.07 93.172 380.702 30.363 28.6892 28.403 134.372 837.275 2844.81 0.535075 -0.0230121 3.12281 2.06975 -0.419888 -2.87017 8.84332 0.0094207 2.89536 0.213635 1.75456 -0.988185 -0.106978 -0.58358 0.237299 -0.471656 -138.211 3.20509 -45.2884 3.91928 -26.2675 74.7243 1.44453 25.562 -1.24788 15.9104 29.5088 2.80314 9.04848 3.69214 4.04668 109.617 0.0867514 36.1191 0.0167709 1.86137 0.031617 11.7452 -31.826 -2.2983 -16.0674 -0.745933 5.08298 -0.752355 -9.02208 4587.79 -67.0846 1512.52 -23.6823 -81.0865 -21.7509 492.97 2023.33 35.6444 686.823 8.64254 -12.9505 9.12441 237.281 1207.78 4009.33 +14 -0.426067 0.0236366 -2.25367 -1.4323 -1.1745 2.57254 -7.68704 0.0960807 -2.93649 -0.00754447 -1.88303 1.00259 -0.221953 -0.132435 -0.405111 -0.349982 85.5633 1.83125 25.0628 1.35915 12.3366 -54.7691 9.27382 -22.3585 6.0775 -14.9689 80.2643 0.264876 26.4359 0.322859 15.5282 -104.016 0.767349 -38.144 0.413168 -0.227884 0.305715 -15.1292 31.895 -4.69886 0.737505 -1.78414 -8.58175 -1.80858 -6.30386 -2436.39 -40.2234 -750.135 -10.6893 -31.6228 -10.4489 -210.409 -1570.72 168.198 -603.877 54.1323 109.554 58.2179 -257.097 -1251.1 -3376.02 0.584351 -0.0917817 3.34353 2.54312 -0.545287 -3.08703 10.5428 -0.391004 4.06962 -0.575997 2.7794 -3.89309 0.226275 -1.57971 -0.0692806 -1.21864 -126.941 -3.16016 -37.604 -3.15815 -18.5919 97.2454 -13.8913 36.642 -8.97179 22.9548 37.2644 0.252361 11.7499 -0.300537 6.15979 142.658 -3.39091 52.6955 -1.22031 -4.97682 -1.27889 21.1216 -123.849 4.76625 -47.2732 1.64733 -1.50823 1.47653 -19.7156 3614.61 68.0909 1120.89 17.76 68.5889 17.806 321.354 2788.9 -249.414 1013.77 -82.1215 -159.739 -87.1924 396.836 1715.88 4425.29 0.389637 -0.0226811 2.05654 1.28132 1.35737 -2.50842 7.02977 -0.350904 2.56441 -0.125529 1.51873 -0.962062 -0.186559 -0.334986 -0.0746253 -0.0548215 -78.0791 -3.96183 -23.0705 -2.31652 -11.6982 48.996 -5.89201 19.9185 -5.12792 14.2755 -92.7614 -0.227628 -31.1313 -0.387429 -18.8371 95.1226 -3.07459 33.7911 -1.03081 -0.986229 -1.10199 12.7098 -30.6057 -3.96469 -10.5074 -1.47815 -1.5923 -1.30989 -3.69694 2223.28 80.1908 688.315 25.5501 49.2874 24.6881 195.987 1405.15 -104.5 538.632 -36.5272 -92.0994 -38.9485 229.194 1144.13 3083.68 0.0132769 0.0369661 -0.0569651 -0.0870845 0.606862 -0.260896 0.23954 -0.113618 0.0882708 -0.137675 0.0486489 1.56798 -0.00392958 0.558964 -0.163235 0.349214 2.16275 1.59761 0.766655 1.44614 0.703119 -3.32999 -2.55707 -1.12285 -2.40731 -0.83021 -41.4723 -0.0614107 -13.7016 -0.098856 -8.22903 3.24131 -1.02185 1.15945 -0.34169 -1.23697 -0.35851 0.441659 49.8817 -0.0701784 17.4008 -0.0386537 -3.44628 -0.061037 6.31139 -61.5836 -30.4657 -21.4885 -9.47067 -27.5995 -9.74741 -7.94748 -95.5006 -49.4433 -32.1932 -17.9724 -46.4299 -17.7108 -11.0262 38.9861 235.342 -0.00424597 -0.00748562 -0.00660557 0.0699949 -0.00171428 -0.0687373 -0.0766052 -0.0538464 -0.00900527 -0.0890916 -0.00715403 -0.317516 0.309831 -0.0906107 0.280944 -0.00471708 0.250788 0.967795 0.0731531 1.97456 0.165969 2.67651 2.71164 0.549631 1.28859 0.183736 0.117152 -0.910611 -0.173717 0.346259 -0.0743284 -1.03657 -0.486735 -0.197376 -0.190936 -0.805281 -0.159668 0.0410614 -10.101 6.56836 -3.04479 2.28724 5.95519 2.28167 -0.794048 -7.14111 -18.3878 -2.19284 -6.09052 -37.5004 -6.70516 -0.592343 76.7594 52.29 19.129 18.1416 24.9616 17.4217 1.65848 -12.4678 -60.2953 0.0342593 0.0604391 0.0475947 -0.555567 0.0564635 0.542288 0.618101 0.0453904 0.197685 0.10604 0.114186 2.56364 0.428998 0.884057 0.575256 0.549511 -1.80699 -1.15326 -0.495655 -1.76848 -0.114529 -21.2441 0.00336855 -7.06206 0.509188 -4.43464 -3.85866 -1.95253 -0.928001 -4.01151 -0.536671 8.36376 0.417455 2.72039 0.116601 0.969434 0.10802 0.861241 81.5559 9.11989 27.8172 3.07458 12.2259 3.1189 9.69155 51.4534 22.0077 15.2033 8.20345 33.6942 8.67927 3.77575 -609.259 -3.46971 -203.444 0.75675 7.15854 -0.792374 -67.9278 100.598 486.641 0.467401 -0.149428 2.27638 1.87945 1.59979 -2.76904 8.43279 0.0162479 3.0411 0.293835 1.82839 -6.33827 0.135895 -1.69831 0.34303 -0.821029 -86.4254 1.3427 -27.9336 1.96212 -15.547 71.8677 0.076215 20.9934 1.99973 12.1058 -109.328 0.192055 -36.5979 -0.134157 -22.0099 114.107 0.255601 40.2184 -0.101142 2.826 0.0692574 14.925 -201.637 2.82892 -58.4375 1.11028 7.21178 1.10334 -13.6731 2460.93 -19.9731 807.396 -9.14349 -31.3666 -9.16756 259.48 2061.09 13.4129 632.849 -2.63938 46.9506 1.73242 173.705 1372.47 3277.25 0.591364 -0.207138 2.96769 2.6111 0.751723 -3.04734 10.6693 0.393462 3.43525 0.33945 2.16092 -8.78614 0.00441475 -3.12802 -0.06088 -1.70495 -112.672 5.20855 -38.392 3.56502 -21.544 99.8448 -7.65799 31.8288 -1.93135 19.0392 -51.372 -0.187171 -17.5267 0.510411 -10.825 144.37 3.68734 47.1647 1.12221 3.28398 1.19403 15.0235 -279.51 0.0198781 -97.4176 0.00763954 -1.37896 -0.0743455 -35.3098 3208.3 -91.6838 1090.09 -32.1164 -60.0088 -32.8452 374.636 2863.44 -129.805 930.123 -54.3846 -24.8156 -47.391 294.221 1736.47 4084.02 0.529568 -0.171941 2.60271 2.20587 1.25992 -2.88948 9.55438 0.218387 2.93123 0.295146 1.73039 -7.2932 -0.158459 -2.57287 -0.305801 -1.9573 -98.8151 1.85265 -34.1845 2.58785 -19.0312 84.3495 -3.4951 26.6982 -0.0614561 14.7355 -86.1015 -0.238197 -29.1165 -0.136571 -18.1167 129.284 2.09358 40.9276 0.577762 2.86114 0.630895 12.2241 -232.016 -3.42187 -80.363 -1.27521 -6.55844 -1.17922 -28.7524 2813.73 -28.8627 965.785 -10.7364 -42.4019 -11.3698 338.745 2419.05 -52.7917 782.121 -26.4034 9.05606 -21.6901 244.811 1555.02 3704.03 -0.00531189 -0.0140072 0.0590591 0.134739 -1.06011 0.480358 -0.0958363 0.0775476 -0.0429843 0.104977 -0.0276802 -0.59414 -0.00777334 -0.218517 0.12674 -0.127768 -2.24225 -1.27922 -0.68018 -1.20458 -0.431808 5.15222 1.99587 1.70621 2.1647 1.129 72.4466 0.852979 23.8574 0.600807 14.2968 -1.2968 0.698312 -0.533055 0.234515 0.944993 0.247308 -0.248606 -18.9011 -0.169847 -6.73591 -0.047059 2.68203 -0.0274134 -2.53401 63.8474 24.4266 20.1019 7.44932 23.0193 7.74113 6.21043 147.76 39.0167 49.2156 14.2187 42.0125 14.1743 16.4387 -15.5978 -91.4562 0.00178471 0.0046033 -0.0186486 -0.0442558 0.337971 -0.151272 0.0321994 -0.0282246 0.0262731 -0.0815523 0.0269469 0.195257 0.205613 0.0694461 0.0449244 0.0112952 0.708017 0.847255 -0.125005 1.55734 -0.330789 -1.69228 -2.90283 -0.591768 -2.06414 -0.140892 -23.0966 -0.319215 -8.30412 -0.539745 -5.25968 0.435703 -0.254196 0.285825 -0.0978847 -0.735008 -0.0940376 0.191765 6.21164 4.36236 2.16348 1.51543 0.954725 1.4835 0.784831 -20.1605 -16.1287 0.10268 -5.42046 -29.6114 -5.11731 4.56284 -48.5329 -55.7815 -16.7647 -19.6029 -39.6702 -19.6904 -5.99275 5.24059 30.3727 0.00931991 0.0279088 -0.138778 -0.270315 2.39561 -1.14461 0.168148 0.0187957 0.0519615 0.0435475 0.0163317 1.1838 0.263062 0.369467 0.363186 0.165654 5.26888 -0.903999 1.70812 -0.993818 1.11098 -10.3365 -0.0685471 -3.61904 0.754894 -2.45886 -163.714 -0.572877 -54.5779 0.767419 -33.0828 2.27528 0.171729 0.723669 0.0486502 0.396335 0.035581 0.222693 37.6599 5.58905 12.023 1.87104 7.71442 1.88149 3.66427 -150.03 16.8245 -49.3205 6.41776 18.5073 6.59794 -16.1725 -296.439 -3.03012 -102.485 -2.04732 13.1793 -3.13295 -36.6279 27.3669 171.967 -0.489844 -0.0508053 -2.9601 -1.60374 0.541629 2.61403 -8.8377 0.0496366 -2.75329 -0.00768526 -1.63686 -2.155 -0.1189 -0.939099 0.268258 -0.712319 112.384 -2.58517 39.6859 -3.17104 23.134 -61.3247 3.96373 -20.7175 1.25164 -11.1581 -37.0144 0.0789481 -11.9333 0.0957062 -6.67278 -119.586 0.333503 -38.2359 0.18735 -0.253078 0.216622 -11.6556 -68.5562 -2.53977 -27.5392 -0.873794 5.66779 -0.79091 -12.2525 -3200.09 41.9025 -1113.73 18.9434 52.5493 16.4528 -403.637 -1758.73 65.5819 -593.617 31.5397 16.4921 24.7039 -203.149 -1438.37 -4150.53 -0.329676 -0.047619 -1.90019 -0.824474 -1.1437 2.34797 -5.94797 0.200312 -2.03935 0.183322 -1.25273 -2.01985 -0.349756 -0.348821 0.0374765 -0.338954 72.1431 0.239844 24.616 -1.17063 14.078 -31.5267 -3.63996 -8.49929 -3.20315 -4.15589 78.159 -0.233946 25.6564 -0.0152571 15.3942 -80.4843 1.73009 -27.4144 0.608406 1.53007 0.644693 -9.56348 -64.2566 -7.43472 -14.5423 -2.55572 0.774633 -2.35451 -0.303649 -2054.25 -9.15706 -698.62 1.37836 17.3134 -0.736194 -243.796 -904.154 -74.8381 -264.041 -18.2665 -65.0661 -22.9723 -61.7551 -968.057 -2839.74 0.448135 0.062226 2.63169 1.30762 0.108822 -2.49416 8.08518 -0.225847 2.3762 0.171778 1.35492 2.63943 -0.144281 0.623225 0.465226 0.168235 -99.9152 -0.796446 -35.3905 1.30241 -20.4611 50.0015 -1.22604 17.2255 -0.551018 9.18114 -7.4368 0.404553 -2.62284 1.30729 -1.48169 109.404 -1.93281 33.6934 -0.619942 1.7177 -0.725631 9.40565 83.9671 -3.03782 22.5535 -1.19653 9.89307 -1.00993 3.96148 2845.05 21.4955 992.206 2.37223 -17.9254 4.70159 360.669 1433.99 -15.123 490.383 -13.1093 -4.47021 -7.69647 171.765 1315.9 3851.47 0.0409525 0.0369925 0.303115 -0.615454 0.184212 -0.0991945 0.738859 -0.188249 0.299541 -0.361025 0.115709 1.5691 0.0173173 0.603811 -0.545179 0.160929 -11.5081 0.654122 -3.73207 0.617829 -2.05958 -23.5341 3.55167 -8.54788 3.12066 -5.29653 -12.5888 -1.05271 -4.33753 -2.40392 -2.79043 9.99779 -1.68863 3.82231 -0.57212 -3.24142 -0.582031 1.60513 49.9172 0.380443 18.3559 0.137555 -11.5467 0.0320744 7.24667 327.69 -11.6828 107.748 -3.84459 -10.9453 -4.12524 34.9392 -674.934 63.9903 -239.228 24.0074 56.8103 21.791 -89.5741 120.252 460.025 0.0445545 0.0403034 0.330463 -0.670892 0.199083 -0.105698 0.803846 0.0738077 0.27251 0.167671 0.0975668 1.70954 -0.334144 0.530571 -0.318953 0.130205 -12.5464 -0.219779 -4.45058 -1.3945 -2.61275 -25.654 -4.89158 -8.61138 -3.50136 -5.05972 -13.6051 0.440321 -4.13014 -0.117944 -2.42453 10.8771 0.676207 3.67699 0.2573 1.52926 0.224349 1.24348 54.3849 -7.07231 17.2993 -2.43249 -6.74741 -2.47599 5.2022 357.255 4.97279 124.717 1.59713 27.3256 2.09522 45.375 -735.729 -97.7913 -247.269 -33.5152 -70.0553 -33.529 -83.5249 130.829 500.684 0.0814902 0.0573504 0.721889 0.549585 -0.781476 -0.758162 1.47023 0.232986 0.537263 0.00587678 0.316748 2.43262 1.48021 0.913134 0.421389 0.600731 -27.4074 4.16522 -8.81771 1.09564 -5.9483 21.0153 1.61833 7.35917 3.5401 4.62059 53.4053 3.07694 18.4328 -2.62113 11.2787 19.8943 2.12076 7.07561 0.59286 0.0835826 0.617076 2.65038 77.388 31.4133 27.9705 10.6863 8.96129 10.6418 10.7658 780.416 -77.3197 255.271 -28.9158 -18.9337 -27.7317 81.2459 602.698 34.4374 208.388 25.3321 70.2332 17.5799 74.223 239.287 859.266 0.724401 -0.692904 2.35758 3.17202 2.39129 -2.35382 13.0695 0.525379 4.21783 0.500652 2.67514 -29.3908 -0.0602347 -9.52187 -0.328328 -5.62646 -89.5084 5.90309 -31.6777 4.80024 -16.9254 121.293 14.0301 38.5971 8.36635 24.8766 -163.418 0.816025 -54.3894 -0.773633 -32.2102 176.849 4.90839 57.8633 1.64048 4.78808 1.61036 18.4164 -934.997 -1.52419 -305.901 -0.42412 -7.257 -0.518848 -98.1521 2548.72 -106.347 888.356 -34.6508 -85.0333 -35.8903 321.063 3478.57 288.425 1128.61 103.935 174.671 95.6897 352.952 2127.12 3486.9 -0.70338 0.670621 -2.28103 -3.05829 -2.44808 2.33289 -12.6903 -0.690628 -4.06463 -0.581368 -2.50741 28.4456 -0.18233 9.7352 0.0209651 5.96551 86.602 -6.55825 29.8294 -4.90374 15.9466 -116.945 -14.4617 -37.3765 -8.77196 -23.9765 167.299 -0.438854 54.9019 0.67545 33.1807 -171.717 -6.39418 -55.9063 -2.18175 -5.50833 -2.1483 -17.5574 904.929 -3.62815 307.082 -1.34458 0.728881 -1.20351 105.948 -2465.96 118.969 -843.95 37.5103 87.1957 39.1564 -293.762 -3353.85 -295.953 -1091.27 -104.355 -181.898 -97.5179 -343.543 -2065.39 -3393.22 0.717675 -0.685681 2.33289 3.13519 2.41041 -2.347 12.9482 0.720542 4.36645 0.45474 2.62708 -29.0844 -0.392012 -9.8424 -0.352017 -5.82442 -88.5711 6.33924 -28.8921 4.7543 -15.6121 119.885 11.6248 36.7999 6.89961 23.6815 -164.725 -0.0922346 -54.6317 -1.29668 -33.2061 175.207 6.66736 59.02 2.37952 4.37139 2.32384 20.0212 -925.25 -8.55808 -311.615 -2.93011 -7.75635 -2.82245 -105.922 2522.03 -114.686 832.472 -34.8978 -84.2249 -35.9694 271.618 3438.18 242.201 1089.71 84.2966 146.457 77.7902 322.434 2107.37 3457.25 0.044587 0.0769461 0.0878667 -0.774563 -0.0318425 0.733056 0.804432 0.158162 0.254338 0.220826 0.139502 3.26381 0.030379 1.16978 0.357446 0.725923 -3.33597 -1.3661 -0.907346 -1.06346 -0.159794 -29.6182 -1.9016 -9.13556 -0.530086 -5.44661 2.17608 2.52115 0.557461 5.9647 0.338968 10.8851 1.43717 3.51395 0.470886 2.00878 0.498349 1.07978 103.83 0.671686 36.3535 0.281427 7.61347 0.309521 13.2599 94.9905 26.1457 27.9213 8.17638 20.4147 8.6422 6.9247 -849.419 -41.2845 -270.059 -13.3465 -13.7274 -12.9253 -80.9177 130.925 627.429 0.00686698 0.0182538 -0.0236794 -0.0721975 0.374067 -0.160351 0.123893 0.0411976 0.041269 0.0957546 0.0235547 0.774269 -0.287521 0.233706 -0.0862547 0.100154 0.899016 -0.985528 0.262281 -1.71842 0.143134 -2.76073 3.42903 -0.886973 2.37959 -0.54871 -25.5634 0.0186357 -8.21972 -0.0739443 -4.70751 1.67644 0.373242 0.560117 0.148262 0.866371 0.138169 0.183332 24.6315 -6.09136 7.69519 -2.11058 -1.82159 -2.08091 2.21913 -25.5992 18.651 -7.86167 6.14583 32.5598 5.90803 -2.14265 -79.1749 65.1013 -25.85 22.4002 45.1612 22.7786 -8.18551 20.1641 118.734 0.0473227 0.08155 0.0924144 -0.823395 -0.0164637 0.775328 0.853789 0.0612849 0.259989 0.0430008 0.148674 3.45909 0.437455 1.12914 0.440667 0.667845 -3.50863 -1.0537 -1.21309 -0.674293 -0.470677 -31.4855 -0.180655 -9.85213 0.271508 -5.83367 1.12511 -2.10155 0.106426 -0.546821 -0.11204 11.5529 0.563886 3.63976 0.176288 0.405659 0.153085 1.06246 110.043 9.30676 36.1822 3.13042 9.3804 3.09278 11.7317 99.907 20.2264 34.2789 7.51215 13.0389 7.59001 12.1712 -902.971 -8.69184 -289.773 0.291135 1.37205 -1.58218 -88.7633 138.958 665.522 -0.184249 -0.263361 -0.927467 1.95229 0.5297 -0.44596 -3.32419 0.149593 -1.09284 0.138 -0.683665 -11.1709 0.0276457 -4.02838 0.0962151 -2.50991 35.2124 2.22192 11.7388 1.3968 5.9559 74.6529 -5.40093 23.7201 -3.57343 15.1838 -36.1991 -0.5768 -11.3469 0.686808 -6.72713 -44.9808 1.30649 -14.8982 0.450836 1.17578 0.406574 -4.87041 -355.376 0.492552 -124.948 0.148916 1.92894 0.170999 -45.9066 -1002.66 -44.4262 -335.749 -16.5495 -28.9114 -15.5648 -112.42 2140.97 -90.8429 693.952 -26.6203 -59.2666 -27.9977 216.925 -541.025 -2404.26 0.206707 0.286121 1.19105 -2.02368 -2.27202 1.03776 3.72937 -0.23267 1.2064 -0.213275 0.752434 12.1363 0.029424 3.93209 -0.206607 2.23524 -45.2198 -2.77039 -15.7235 -2.005 -8.784 -77.3828 5.76872 -24.4807 3.30984 -16.2044 155.268 0.449316 51.1704 -4.54263 30.1834 50.4636 -2.05068 16.5369 -0.642856 -1.8464 -0.650151 5.25722 386.089 0.725911 126.321 0.191108 -4.26054 0.180726 40.4903 1287.62 55.4764 443.482 19.5533 41.138 19.4996 157.456 -2219.26 97.4207 -717.287 28.1244 53.8958 29.4808 -222.673 606.971 2665.08 -0.172169 -0.246651 -0.84737 1.86426 0.0663664 -0.190227 -3.10625 0.166676 -1.05387 0.0890544 -0.584948 -10.4621 -0.08788 -3.48041 0.0667579 -2.09431 32.1714 2.2573 10.7643 1.66071 5.11262 71.2866 -8.46333 24.6441 -4.95427 15.3326 -4.53541 -0.211305 -0.988839 0.50525 -0.282102 -42.0319 1.46341 -14.2163 0.466963 0.738769 0.500305 -4.87435 -332.828 -1.95161 -110.819 -0.564749 1.31128 -0.680714 -36.8666 -916.071 -44.9037 -307.5 -15.922 -33.7145 -16.0504 -103.5 2044.43 -149.954 700.777 -49.5308 -86.0755 -49.503 246.49 -505.556 -2248.56 0.0245422 0.0219447 0.178164 -0.335493 0.103036 -0.0700416 0.442786 -0.194367 0.115783 -0.195573 0.036195 0.930825 -0.00989122 0.37772 -0.0423159 0.23358 -6.76422 0.538037 -2.44579 0.870812 -1.34543 -12.8288 3.59565 -3.70665 1.98353 -2.21372 -7.04138 -1.10699 -2.51593 0.74983 -1.81078 5.99151 -1.74764 1.71577 -0.585908 -1.75504 -0.633645 0.385501 29.612 -0.201964 11.3032 -0.093173 -0.888151 -0.074784 4.71712 192.609 -9.78193 68.1187 -3.22531 -16.0705 -3.06602 25.2844 -367.916 66.6122 -112.187 25.25 36.3676 24.546 -30.1581 72.0653 274.911 -0.113498 -0.0718679 -1.0048 -0.849019 0.958459 1.1362 -2.04772 -0.273109 -0.752647 0.110344 -0.449729 -3.04841 1.05719 -1.05637 0.80961 -0.708175 38.1486 -3.6569 12.7719 0.724521 8.67414 -32.4653 18.8462 -9.98079 10.257 -5.71495 -65.5001 1.43548 -21.3841 1.55868 -12.8131 -27.7084 -2.49017 -9.89409 -0.960993 0.952827 -0.854329 -3.75206 -96.9778 22.3958 -33.1864 7.69905 17.1401 7.64414 -11.6338 -1086.27 66.9848 -364.776 22.8554 -16.3494 22.5006 -124.147 -931.071 354.925 -295.389 123.671 192.169 119.331 -87.8697 -333.274 -1169.13 -0.0155511 -0.0139033 -0.112561 0.21201 -0.0655428 0.0449855 -0.280571 -0.0636485 -0.054009 -0.19097 -0.00734413 -0.589735 -0.504258 -0.198817 -0.87594 -0.112653 4.27352 0.318424 1.65264 1.08705 0.973246 8.10697 -0.440499 2.21587 0.153853 1.06889 4.47913 0.875297 1.78419 0.597924 1.2353 -3.79651 -0.577796 -0.91258 -0.165251 -1.72856 -0.145518 -0.0595077 -18.761 -10.6995 -6.30253 -3.58595 -18.5832 -3.65289 -2.12867 -121.687 -6.3174 -45.0755 -2.46416 -20.9264 -2.91025 -18.0641 232.499 -7.07339 68.4766 -6.05366 3.92488 -5.12429 16.3098 -45.6641 -174.191 0.160502 0.207609 0.878382 -1.43891 0.502926 -0.465057 2.89575 -0.0989752 0.915642 -0.0757049 0.524242 8.8061 -0.0438563 3.21477 0.0521502 1.99616 -33.3488 -1.02506 -11.971 -0.760822 -6.4084 -55.0218 4.37932 -17.3513 2.58563 -10.6827 -34.3694 -0.651677 -12.6901 0.333915 -7.90456 39.1835 -0.855408 12.6501 -0.318505 -0.622721 -0.257148 3.91991 280.145 -0.856204 99.3279 -0.260584 1.19402 -0.304038 37.0112 949.597 21.5872 334.182 8.21955 16.7119 7.83872 123.215 -1577.97 74.5763 -508.958 22.7894 42.7617 23.0519 -157.225 471.295 2019.11 0.242997 0.302135 1.54282 -1.76697 -2.64582 0.740788 4.38411 0.00442295 1.30595 -0.0745018 0.747535 12.8156 -0.0243494 3.97247 0.139688 2.53684 -58.5751 -0.900538 -21.1084 -0.850473 -12.1475 -67.5664 -1.49562 -22.3485 -0.433321 -13.6376 180.813 -1.72855 58.7575 -1.63214 34.709 59.3231 0.0965826 18.4275 0.00344696 -0.580922 0.0421731 5.22394 407.698 -0.408837 129.58 -0.150117 3.09061 -0.209151 38.9953 1667.91 20.8332 588.529 7.88483 20.1302 8.59292 219.048 -1937.73 -39.8354 -644.903 -16.4245 -16.4802 -15.1928 -213.822 713.533 3014.86 -0.22911 -0.295629 -1.32904 1.81198 1.47977 -0.514077 -4.13357 -0.0161782 -1.18955 0.0896704 -0.664033 -12.5397 0.0121835 -4.07423 0.345534 -2.29156 50.4586 0.815911 18.2304 1.12198 10.5537 69.2874 -2.43234 21.9362 -1.97521 13.6693 -101.126 0.114694 -33.429 2.11373 -19.6685 -55.9329 -0.199387 -16.9976 -0.0339668 0.722966 -0.0591047 -4.5765 -398.919 0.153133 -130.762 0.135267 7.20293 0.0715106 -42.148 -1436.79 -18.7087 -507.868 -6.73491 -24.732 -7.06036 -188.602 1987.09 -34.9781 642.564 -14.558 -29.3604 -12.2687 200.135 -672.755 -2879.7 -0.0408248 -0.0720521 -0.0572685 0.663269 -0.0648718 -0.645924 -0.736555 0.14615 -0.240014 0.114025 -0.138499 -3.05622 -0.0001577 -1.08926 -0.00459761 -0.679634 2.17427 -1.45579 0.538872 -1.62948 0.0711865 25.3625 -1.63815 8.21192 -0.517276 5.18131 4.43327 2.43924 1.07346 -3.49546 0.380843 -9.96661 1.30888 -3.28183 0.434972 1.01329 0.464382 -1.06726 -97.2264 -0.0289988 -33.9117 0.0127787 -0.128047 -0.0048639 -12.2975 -61.9115 27.4966 -17.2014 8.57792 30.7847 8.46798 -3.42238 727.37 -27.101 238.693 -9.55432 -6.81365 -8.95018 77.0053 -119.877 -580.006 -0.00643362 -0.0113439 -0.0105183 0.106843 0.00110609 -0.104982 -0.116074 -0.0524896 -0.0102782 -0.121119 -0.00420371 -0.48117 0.314091 -0.143648 -0.0763395 -0.0520926 0.399338 0.98236 0.129864 1.47451 0.111752 4.08553 2.72725 0.808036 1.45358 0.675924 -0.0755889 -0.916694 0.320333 -1.04085 0.355815 -1.57065 -0.475006 -0.268697 -0.180398 -1.09502 -0.184747 0.0791278 -15.3073 6.65733 -4.74848 2.28728 -1.62385 2.22228 -1.3543 -11.371 -18.6737 -3.74573 -6.44735 -28.018 -5.29564 -1.28408 117.169 52.8227 28.6077 16.7426 28.2869 16.793 2.37878 -18.8916 -91.3661 -0.012701 -0.0350545 0.0525515 0.0982118 -0.632754 0.273823 -0.229149 -0.0356097 -0.0733898 -0.0663055 -0.0299466 -1.4869 -0.391142 -0.472025 -0.493725 -0.237761 -1.99518 1.27001 -0.65099 1.32051 -0.572584 3.75548 0.161712 1.35043 -0.634826 0.963751 43.2417 0.0886757 14.2336 -0.167116 8.53239 -3.1007 -0.324195 -1.00945 -0.0918393 -0.602901 -0.0788964 -0.324481 -47.3022 -8.30798 -15.2702 -2.79601 -10.486 -2.79187 -4.7661 56.8121 -23.9813 18.7555 -9.00773 -24.9316 -9.18684 6.28303 107.703 3.71657 37.9149 3.51107 -11.6819 3.68796 14.0086 -37.2949 -224.07 -0.316575 -0.273047 -2.0617 0.641267 1.37401 0.786706 -5.7116 0.166339 -1.96159 0.255326 -1.16991 -11.5818 0.480185 -4.27099 0.523751 -2.82684 78.2748 3.00973 25.7714 1.46539 14.0019 24.5211 4.00306 9.31149 2.58819 5.86171 -93.8987 1.05731 -32.232 -0.456401 -20.0955 -77.2859 1.42668 -26.3546 0.44219 2.18453 0.461235 -9.16949 -368.447 10.0867 -131.547 3.25268 10.9922 3.39237 -49.6145 -2228.85 -62.1295 -740.215 -22.3574 -33.1436 -21.677 -242.708 703.24 80.615 257.006 30.4568 52.4586 28.3748 101.618 -929.587 -3511.55 -0.202753 -0.174626 -1.28134 0.593223 -0.608813 1.28355 -3.65804 0.21888 -1.1526 0.157828 -0.698801 -7.40709 0.0727012 -2.32458 0.11795 -1.45097 48.6477 2.79453 16.7994 1.2586 9.29006 22.684 -3.89646 6.95952 -1.71169 3.8987 41.6056 0.27867 12.2905 -1.06275 7.06228 -49.4983 1.9272 -15.9434 0.584251 1.3477 0.600069 -4.87392 -235.639 1.4797 -75.5001 0.513608 2.42751 0.543037 -23.1138 -1385.23 -56.1535 -474.897 -19.5597 -27.2022 -19.1754 -165.793 650.554 -70.724 206.121 -21.6986 -29.9749 -21.8385 60.6556 -595.361 -2248.14 -0.339954 -0.276886 -2.33896 0.492115 2.31493 0.759158 -6.1334 0.266119 -1.87572 0.207475 -1.16636 -11.7446 0.484967 -3.85219 0.2868 -2.2753 88.8014 3.50435 30.2177 1.65326 17.1892 18.8178 0.0863324 5.66037 0.0118491 4.37817 -158.2 -1.19924 -53.4339 -2.15043 -32.2085 -82.9935 2.32134 -26.2195 0.67864 1.74409 0.7524 -7.75633 -373.628 10.1868 -123.24 3.5316 5.96521 3.33985 -40.2502 -2528.59 -72.1906 -858.373 -24.0584 -37.4262 -23.7269 -293.913 539.674 4.78109 168.83 -2.66295 2.50903 -0.334853 48.7092 -998.237 -3714.53 -1.20479 3.14351 1.32498 -4.88584 -8.1129 -1.69668 -21.7367 -1.77452 -8.0791 -1.73954 -5.22312 133.338 -1.96838 44.3079 -0.818031 26.8374 -50.3045 -12.6175 -13.712 -7.20728 -6.98459 -186.828 -29.6698 -59.7672 -26.6357 -41.4394 554.427 -2.84693 188.018 -0.943281 113.861 -294.128 -16.2889 -105.836 -5.48676 -16.1442 -5.79194 -40.5565 4241.82 -40.627 1411.33 -13.7104 -16.0167 -13.5678 468.757 1432.4 242.73 421.601 76.8457 140.239 79.7162 105.567 -5358.02 -598.346 -1744.44 -225.267 -531.917 -217.655 -551.65 -3537.74 1073.56 0.61848 -2.44829 -2.68975 5.52066 10.0293 -0.509011 11.1585 1.14064 3.73049 1.37767 2.30485 -103.849 0.984193 -34.5774 0.312105 -20.1675 102.12 6.49796 29.7328 5.80747 13.4853 211.102 32.6707 68.2093 21.6567 44.8633 -685.391 3.33695 -223.314 8.11211 -132.092 150.99 10.4339 50.5698 3.90689 12.6598 3.80574 16.9722 -3303.69 20.0015 -1100.65 6.63805 5.58154 6.63406 -366.488 -2907.82 -129.869 -891.875 -40.1304 -117.192 -40.3851 -248.962 6054.19 659.76 1984.03 242.408 439.666 238.356 633.833 1816.09 -3431.83 -0.173732 -0.874742 -5.11327 -8.98186 -6.8804 13.0103 -3.13444 -0.0193185 -0.176065 -0.133077 0.481103 -37.1038 1.40608 -12.1417 0.766766 -6.83852 194.131 -9.77715 62.2731 -9.91243 35.269 -343.454 21.0131 -107.467 10.2977 -63.2677 470.199 3.67083 155.575 9.14849 93.5287 -42.4133 -0.214797 -6.34035 0.283956 -1.26564 0.48579 3.30436 -1180.37 29.5092 -388.744 9.75993 15.8911 9.72713 -126.608 -5527.83 173.212 -1804.63 65.8529 174.96 65.6505 -579.041 -9849.9 344.62 -3160.88 144.285 155.226 142.399 -966.345 -510.143 -4429.26 1.13773 -2.06846 0.366644 2.33532 3.09493 2.15767 20.5267 0.235033 7.86205 0.719557 5.21694 -87.7376 1.74406 -28.7911 0.877336 -16.9369 -13.9201 -2.12214 -4.52153 -0.837407 -2.32905 89.2994 10.3466 35.5186 8.65836 25.2015 -211.505 2.17848 -71.3015 2.6792 -43.0155 277.755 2.38561 102.043 0.904941 6.91786 1.04161 40.5577 -2791.16 36.2522 -920.948 12.1837 17.7302 12.0544 -300.814 396.37 41.1731 130.468 13.3518 16.8437 12.7756 41.6953 2561.01 212.676 966.704 85.9221 176.373 82.8985 401.103 3340.81 2093.02 -0.953346 1.72304 -0.275657 -1.90021 -3.05054 -1.60649 -17.2001 -0.421182 -6.17732 -0.929744 -4.03372 73.0858 -1.66938 24.6003 -1.16521 14.5685 10.4656 1.01496 4.60768 -0.0748547 2.91534 -72.6616 -8.25429 -28.9562 -7.06564 -20.3075 208.47 -1.85368 69.5974 -2.40074 42.0585 -232.741 -4.02183 -81.802 -1.40992 -8.74477 -1.5506 -30.2203 2325.05 -34.7915 780.242 -11.5919 -23.982 -11.5645 263.605 -298.006 -19.935 -121.027 -7.05097 0.708876 -6.64189 -55.1236 -2083.86 -169.904 -787.648 -66.0517 -143.903 -64.5222 -327.889 -2799.39 -1789.04 -1.28572 2.36014 -0.452622 -2.74107 -2.96095 -2.62502 -23.1968 -0.954747 -8.71144 -0.927431 -5.8206 100.11 -2.14369 33.3753 -0.977212 19.6507 17.1844 -3.24329 5.25439 -1.32011 2.30606 -104.815 -11.8081 -40.8542 -9.03245 -28.6576 202.348 -2.5375 68.0737 -2.57208 41.3 -313.885 -8.91262 -113.754 -3.20328 -8.84859 -3.35871 -44.2754 3184.75 -44.6239 1061.93 -14.7622 -19.7248 -14.8986 354.261 -489.319 60.4711 -154.847 19.7795 23.8906 19.0759 -46.1194 -3005.98 -243.199 -1118.69 -101.217 -185.407 -95.0709 -454.964 -3775.38 -2287.22 0.0542735 0.0364584 0.484996 0.39502 -0.484167 -0.537755 0.979195 0.74956 0.311745 0.177551 0.178002 1.54645 -0.000401976 0.456997 -0.338128 0.287583 -18.4134 5.35255 -5.98321 1.95559 -4.01163 15.105 -14.0486 4.64865 -5.1325 2.49645 33.0875 -4.10454 11.1039 -3.12811 7.05998 13.2499 6.77439 4.29678 2.2268 1.62203 2.30186 1.36594 49.1966 0.00445576 15.1621 0.10462 -7.1557 0.0955178 4.24429 524.317 -100.433 172.624 -31.6329 -35.8702 -31.9473 56.1647 433.196 -266.086 137.529 -96.8516 -96.2976 -89.9413 41.0501 159.368 566.284 0.0162283 0.0150733 0.116659 -0.234953 0.0642817 -0.038251 0.292788 0.0704313 0.118064 0.234614 0.0605343 0.639359 -0.356252 0.175457 0.219866 0.0982363 -4.4291 -0.301696 -1.41904 -1.08626 -0.799337 -8.98426 -5.06186 -3.26516 -2.69088 -1.86957 -4.39294 0.376989 -1.39164 0.523627 -0.907025 3.96183 0.639141 1.50894 0.25428 2.12252 0.271495 0.63001 20.3397 -7.55017 5.98262 -2.60138 4.66939 -2.50305 1.46806 126.117 6.00978 41.1399 2.13068 20.9219 1.34314 13.1731 -257.659 -98.2739 -91.3638 -35.0681 -52.5374 -34.3146 -34.3277 47.6525 183.724 -0.0284674 -0.0264425 -0.205686 0.41406 -0.112087 0.0653014 -0.513605 -0.0639276 -0.15114 -0.063017 -0.0349374 -1.12161 -0.504674 -0.324777 -0.65226 -0.116046 7.8091 0.366591 2.61441 0.401942 1.39392 15.8331 -0.501048 5.04624 -0.101561 2.74554 7.65992 0.902081 2.65411 -0.550334 1.65715 -6.94979 -0.583326 -2.1421 -0.17616 -0.57915 -0.137129 -0.595315 -35.6812 -10.7127 -10.8552 -3.60023 -13.8446 -3.52793 -2.93695 -222.362 -7.4574 -74.67 -2.95088 -8.16146 -2.97772 -25.0816 454.076 -6.94574 147.475 -6.36299 -0.0213159 -5.3132 46.5474 -83.5913 -322.291 +15 -0.0174024 -0.0412 0.144942 0.419319 -2.84762 1.24522 -0.305388 -0.0715672 -0.131564 -0.114357 -0.098295 -1.73272 -0.0232124 -0.725733 -0.24359 -0.531775 -5.89945 0.82031 -2.15862 0.907197 -1.40991 17.2268 -0.912286 5.84455 -1.38703 3.9423 185.71 -0.791024 58.7176 -1.23212 34.2819 -4.01934 -0.635144 -1.60285 -0.219569 -1.0142 -0.233841 -0.709011 -54.6536 -0.488213 -21.3523 -0.154225 -5.13946 -0.19339 -9.1898 180.09 -16.2359 63.992 -5.01421 -17.9912 -5.63522 24.0863 530.795 -15.8085 179.912 -6.44812 -26.0586 -6.67834 61.9062 -47.0225 -268.435 0.0088186 0.0188222 -0.0463486 -0.189082 1.01122 -0.390591 0.154754 0.0867055 0.0591262 0.165204 0.0663665 0.791591 -0.00762831 0.167815 0.311177 0.0715179 1.88649 -1.56681 0.622309 -2.19977 -0.0627402 -7.76804 1.83742 -2.76403 1.47126 -1.33653 -65.9473 2.7428 -15.7101 3.20772 -7.2963 2.03678 0.764424 0.746047 0.264035 1.45501 0.277899 0.295769 24.9685 -0.160363 6.31172 -0.0619543 6.55132 -0.0618494 0.78961 -57.5881 31.7397 -19.0799 11.1409 44.6171 10.1497 -6.27647 -239.35 36.4214 -83.768 12.4695 29.1247 13.6173 -30.8964 23.8284 129.372 0.0168656 0.0387225 -0.12662 -0.392164 2.5386 -1.08119 0.295968 0.0778003 0.0732771 0.07149 0.0313417 1.62852 0.012809 0.366368 -0.0105409 0.123073 5.1537 -1.20629 1.95778 -0.99043 1.23817 -16.1112 0.891608 -5.79911 2.18 -3.73033 -165.557 -0.261789 -51.8042 -0.553173 -30.5891 3.89536 0.689613 1.07758 0.25711 0.637737 0.232234 0.20663 51.367 0.269442 13.4292 0.0922163 -0.205459 0.068549 2.00771 -157.325 24.149 -57.3687 7.82705 19.7446 8.37039 -22.4593 -496.421 15.5736 -175.102 6.81833 42.505 6.39541 -64.7328 45.5721 256.248 -0.144884 -0.170329 -0.850959 1.09666 -0.749116 0.77963 -2.54251 0.250039 -0.959018 0.146062 -0.550469 -7.16341 0.0204468 -2.69106 0.0517839 -1.8225 34.6358 2.16156 11.595 1.34634 6.48807 45.054 -5.7614 17.5189 -3.15634 10.7095 48.8541 -0.253622 14.6652 -0.179329 7.50845 -33.463 2.13404 -12.1484 0.681759 1.19171 0.703671 -4.70997 -225.949 0.429544 -81.7714 0.134098 1.01767 0.143685 -31.4368 -1057.31 -46.6809 -353.754 -16.6514 -30.1661 -15.8164 -118.741 1388.21 -110.681 516.409 -38.0791 -58.4729 -37.2749 209.745 -391.486 -1675.74 -0.271292 -0.309245 -1.78942 1.50461 2.73433 -0.453226 -4.76079 0.268359 -1.63193 0.26672 -0.963409 -13.0057 -0.0146995 -4.44361 0.51257 -2.70464 72.8331 3.08845 25.346 1.66659 15.2198 61.8139 -1.86855 20.469 -0.721485 13.065 -178.322 2.1419 -60.3832 2.19294 -37.344 -62.6589 2.24253 -21.3103 0.810405 2.17198 0.752343 -7.41453 -410.226 -0.309851 -139.163 -0.103492 10.649 -0.154196 -47.8572 -2223.35 -68.5117 -763.496 -24.7068 -39.7345 -22.7687 -269.793 1904.62 -27.8649 635.242 -12.5063 -6.09057 -9.77256 211.222 -733.049 -3106.41 -0.262501 -0.309927 -1.62703 1.5802 1.97843 -0.386152 -4.60652 0.228289 -1.39952 0.018841 -0.806555 -13.0343 -0.0141011 -4.03387 -0.392984 -2.3268 66.2236 3.22027 22.0392 2.00941 13.0426 64.9193 -2.28375 20.7548 -1.80098 12.6377 -129.025 -4.18503 -44.989 -3.9388 -29.1659 -60.6284 1.89458 -19.0445 0.676329 0.00246946 0.673689 -5.54516 -411.131 -0.29727 -130.648 -0.0989285 -8.39335 -0.146268 -38.9649 -2021.58 -70.681 -673.722 -25.903 -46.1835 -24.0442 -224.528 2000.3 -35.8654 651.902 -13.7176 -27.8264 -11.3665 207.537 -709.295 -3040.41 0.000523924 0.00123278 -0.000833729 -0.0102817 0.0405544 -0.0176209 0.00919412 0.0947784 0.0108747 0.156232 0.0314111 0.0518462 0.0357376 -0.0330993 0.323484 -0.0578852 0.0339346 -1.00997 0.0556478 -1.21666 -0.202723 -0.4224 2.09189 -0.393206 2.2176 -0.0741794 -2.64479 0.133642 1.73751 0.265039 2.41373 0.121008 0.83183 0.10892 0.282158 1.37115 0.308967 0.0815825 1.63534 0.751497 -0.513747 0.237284 6.80276 0.297191 -0.839475 -1.03591 20.5514 -1.24789 6.6716 24.7576 6.93488 -1.03831 -13.0151 42.8985 -9.54469 16.4229 45.4931 15.9487 -6.8536 1.41568 8.05701 0.0768117 0.130972 0.16455 -1.35817 -0.0481927 1.24096 1.34794 0.153492 0.499756 0.253123 0.288027 5.50816 -0.0106184 1.89624 0.501066 1.09921 -6.69752 -1.30362 -2.6077 -1.82465 -1.38843 -55.7976 -3.76482 -19.5431 -2.02534 -12.2069 3.14292 6.33926 0.736286 6.71343 0.286956 17.7408 1.37853 6.36446 0.473478 2.26862 0.506676 2.43392 173.739 -0.222968 59.2387 -0.0851782 10.5912 -0.0893841 20.6277 204.453 27.0503 75.8453 10.0125 37.6687 8.65379 30.5345 -1719.24 -86.8288 -595.317 -34.6135 -49.4835 -31.595 -214.087 207.55 1020.09 0.049887 0.087133 0.11332 -0.837382 -0.285667 0.83224 0.875447 0.163539 0.278234 0.0697434 0.148113 3.66448 0.0175826 1.04032 -0.184132 0.56076 -4.61236 -1.12013 -1.28283 -0.670006 -0.587332 -34.4021 -3.79983 -13.1091 -1.17968 -8.23587 18.63 -3.74202 8.05071 -2.63214 5.18987 11.5221 1.45555 3.72691 0.553234 0.642897 0.506637 1.1615 115.586 0.369939 34.7587 0.12774 -3.83549 0.0881655 8.97361 140.8 23.1542 41.7918 7.36584 14.0038 8.38234 10.439 -1060 -83.9075 -388.812 -35.8932 -29.0908 -31.9442 -154.357 134.798 669.227 0.0922141 0.163361 0.172581 -1.67693 1.46634 0.153524 1.61823 -0.168863 0.617019 -0.194777 0.428864 6.87036 -0.0214942 2.47576 -0.204959 1.60245 -7.02441 -0.174472 -2.06113 -0.147129 -0.772761 -68.893 6.57597 -25.5157 4.40852 -17.8424 -95.6284 0.060146 -32.3521 -2.08253 -19.7506 21.2982 -1.44354 7.79028 -0.452731 -1.65182 -0.474393 3.05691 216.706 -0.451586 76.2137 -0.141773 -4.24156 -0.158363 28.0139 214.431 4.09643 65.8336 1.04242 3.55532 1.30418 17.9998 -2122.74 123.358 -763.506 43.3401 80.8277 43.0294 -293.466 249.169 1244.48 -0.0935494 -0.165183 -0.193731 1.68522 -1.15566 -0.322422 -1.64166 0.181353 -0.594708 0.258273 -0.429539 -6.94699 0.00840996 -2.06203 0.261162 -1.14938 7.88525 -0.242779 3.22321 -1.02127 2.26788 69.2338 -5.98841 25.3872 -4.2917 17.6671 75.367 0.569944 24.4981 1.22231 15.047 -21.6066 1.55258 -7.62893 0.492571 2.20813 0.493126 -2.84321 -219.123 0.176445 -67.7833 0.0490039 5.42264 0.0547694 -19.2231 -240.71 4.3282 -92.4106 1.60722 20.1541 1.65034 -39.1385 2133.24 -111.23 762.05 -38.7383 -78.38 -38.2576 290.664 -252.776 -1260.75 -0.0934705 -0.165088 -0.191877 1.68502 -1.18365 -0.308142 -1.64027 0.178997 -0.495003 0.153195 -0.297197 -6.94296 0.0177326 -1.78397 -0.00483782 -0.882011 7.80981 -0.0940703 2.20347 -0.0559089 0.963702 69.2253 -6.7731 26.1674 -4.17329 18.1861 77.1928 -0.78332 25.1756 -1.43745 16.3539 -21.5884 1.53194 -6.75205 0.491762 1.28619 0.494961 -1.94131 -218.996 0.372483 -61.9219 0.119726 -0.170782 0.108519 -13.27 -238.407 1.30768 -71.4011 0.332685 0.513983 0.488701 -18.3513 2132.98 -127.35 778.047 -44.1649 -75.9489 -44.582 305.629 -252.563 -1259.82 -0.0197064 -0.0333729 -0.0371959 0.351968 -0.0449883 -0.321898 -0.345819 -0.120384 -0.136211 -0.175068 -0.0773885 -1.40354 -0.0382627 -0.528092 -0.178631 -0.327406 1.51395 0.957548 0.499841 1.51304 0.15613 14.4598 1.80357 5.09147 0.23831 3.2444 2.93395 -3.54832 1.26965 -1.41914 0.926768 -4.55147 -1.06443 -1.70299 -0.354454 -1.54832 -0.395981 -0.694519 -44.2705 -0.804674 -16.039 -0.254304 -3.77023 -0.317879 -6.20528 -46.2159 -19.6047 -15.3207 -6.51543 -30.9128 -6.51056 -5.0337 445.539 39.5082 154.829 15.8169 6.93735 13.8863 56.1991 -53.2479 -260.97 -0.00840217 -0.0234622 0.0372783 0.0283038 -0.257249 0.104218 -0.147446 -0.107941 -0.0520936 -0.186781 -0.0419651 -0.986732 0.0125197 -0.297909 -0.355374 -0.167017 -1.51731 1.87541 -0.464306 2.54477 -0.153852 1.1628 -3.37375 0.413322 -2.37678 0.254081 16.7767 0.0976558 4.64322 -0.139425 2.26285 -1.9406 -0.950578 -0.67361 -0.31608 -1.64408 -0.331397 -0.243839 -31.1237 0.26321 -9.73338 0.0988877 -7.48265 0.0976883 -2.82801 46.3182 -38.0488 14.6089 -13.8164 -51.6677 -12.5315 4.29974 35.8285 -69.1037 12.5305 -25.2903 -48.6582 -25.6005 4.644 -22.7032 -141.165 0.0208211 0.0352449 0.0392591 -0.372082 0.049149 0.339876 0.36538 0.129844 0.115526 0.155935 0.0609023 1.48227 0.018253 0.417754 0.121199 0.236364 -1.59793 -1.45424 -0.516979 -1.57078 -0.143317 -15.2862 -1.74922 -5.37873 0.276443 -3.40089 -3.20529 -3.2814 -0.719125 -1.85645 -0.538701 4.80893 1.1479 1.55022 0.426612 1.38113 0.393881 0.481654 46.7539 0.383911 13.9956 0.133432 2.56333 0.0847249 3.63117 48.7794 29.7194 15.955 9.97404 32.0948 9.89509 5.12277 -471 -38.5324 -163.6 -15.77 3.51971 -13.8871 -59.2719 56.2599 275.681 -0.464321 0.309318 -1.78498 -1.93669 -2.26836 2.34126 -8.14817 0.132935 -2.97835 -0.276461 -2.00451 13.0087 0.0393772 3.53724 0.0632921 1.64826 72.6527 0.178736 23.4255 -1.40487 12.7231 -79.5646 -3.48351 -25.5009 -2.8604 -16.2666 147.933 -2.21673 50.8406 0.240689 30.5469 -107.242 0.974505 -38.0986 0.520775 -2.7138 0.382893 -14.2746 410.324 0.828778 120.115 0.25844 1.46029 0.330472 29.0313 -2217.84 -9.28195 -723.798 0.839008 22.7873 -1.9819 -230.77 -2451.56 -85.0943 -800.281 -26.4418 -69.9934 -23.6858 -251.391 -1254.62 -2601.44 0.596364 -0.394403 2.31277 2.5673 2.10784 -2.57921 10.4653 -0.116335 3.61809 0.293062 2.21005 -16.5871 0.0108973 -5.58998 -0.357803 -3.62065 -94.1347 -1.26062 -30.8174 1.84712 -17.2779 105.472 5.40629 33.2154 4.54435 21.3213 -137.464 2.77251 -48.7669 0.800548 -30.2592 137.739 -0.774276 47.1146 -0.517317 2.94138 -0.280039 16.5554 -523.192 0.228195 -175.86 0.0902012 -7.68889 0.0656736 -59.5846 2873.61 32.9685 947.283 8.17831 -30.0717 10.034 308.596 3249.82 128.999 1048.77 37.9411 108.243 36.6972 321.694 1611.42 3350.57 -0.788053 0.591215 -3.25624 -3.90603 -1.05072 3.06766 -13.8292 -0.364483 -4.44798 -0.46898 -2.74012 24.8643 -0.00851271 9.07755 0.172786 5.667 132.536 -4.06305 43.5017 -4.7641 24.3582 -160.471 -2.24927 -49.7862 -4.26568 -31.5971 68.5235 -2.73522 28.9683 -0.852331 19.7742 -182.012 -3.52379 -59.3361 -0.914014 -4.60385 -1.09232 -18.8318 784.272 -0.177573 278.296 -0.066358 3.88065 -0.0367006 104.05 -4045.87 72.3906 -1336.01 29.2762 86.368 25.0178 -436.844 -4944.45 -73.5075 -1580.25 -11.9044 -110.286 -14.9871 -474.837 -2129.37 -4200.76 0.0282679 0.0167695 0.212959 -0.248595 0.184129 -0.174721 0.496061 0.184006 0.243452 0.324954 0.118271 0.705261 0.0474989 0.369243 0.374725 0.343121 -8.66787 0.0567554 -2.80653 -0.648253 -1.48026 -10.213 -2.74912 -3.99018 -2.52967 -1.54132 -12.0081 1.41761 -5.37432 1.37032 -3.31897 6.52887 1.6262 2.86459 0.561419 2.86878 0.635312 1.42332 22.2454 0.998851 10.2439 0.316547 7.88676 0.399922 5.31917 264.601 -0.481616 86.5919 0.179137 13.885 0.186973 27.7739 -314.684 -58.2086 -117.45 -24.1101 -53.4054 -22.098 -49.0956 76.3816 273.645 -0.0623698 -0.0384194 -0.468216 0.545642 -0.382016 0.360448 -1.0945 -0.22626 -0.441444 -0.456733 -0.149083 -1.61577 0.0138987 -0.535922 -0.897766 -0.0789589 19.0574 -0.183217 6.55821 0.901172 4.06644 22.4165 3.61349 8.93765 2.5895 4.99251 24.9135 -3.04257 9.56815 -3.78716 6.77786 -14.4052 -2.01105 -5.48064 -0.701804 -4.0462 -0.758553 -2.30165 -50.965 0.292169 -16.9498 0.110767 -18.8944 0.1179 -5.59389 -581.757 2.24808 -198.274 -0.199006 -19.8621 0.454408 -69.0847 690.702 78.0406 261.481 30.7113 56.3579 29.4378 108.817 -168.527 -608.363 0.315124 0.127721 2.55928 2.48934 -1.99607 -3.02813 5.52997 0.61821 1.95761 0.191525 1.15616 5.37144 0.054264 2.00753 0.012348 1.27703 -104.168 5.3857 -33.2607 1.58151 -20.9193 102.269 -7.54674 36.343 -0.96466 20.6313 130.175 3.94434 45.6411 2.34033 27.6104 72.7824 5.55459 25.2974 2.0276 1.87599 1.93876 9.14268 169.427 1.14138 61.0982 0.399905 0.313078 0.270909 23.5032 3179.9 -101.512 1031.13 -34.2386 -23.8648 -33.1095 324.213 3151.14 -137.62 1101.88 -55.7634 -5.37237 -48.7392 401.938 851.485 2858.78 0.314523 0.250607 2.01509 -0.455474 -0.824145 -1.08355 5.51943 -0.158415 2.04676 -0.0224038 1.28214 10.5396 -0.0265258 4.49191 0.0606031 3.17996 -82.0183 -1.95132 -26.2684 -1.23142 -15.0882 -18.7122 -2.67791 -5.7665 -2.56364 -3.7988 53.7472 -1.91073 20.5925 -1.01541 14.6468 72.6436 -1.25998 26.0642 -0.525978 -0.00145842 -0.459415 9.93941 332.441 -0.55718 131.509 -0.192968 1.37919 -0.175996 57.6421 2503.74 46.0836 813.503 12.3137 31.6121 14.9764 256.734 -576.562 -58.1921 -183.47 -19.9655 -55.3035 -18.4813 -53.8037 849.861 3252.01 0.228478 0.180833 1.44049 -0.459902 0.514361 -1.39213 4.00946 -0.317593 1.47355 -0.252998 0.844334 7.60517 -0.0214787 2.35161 -0.0567076 1.27363 -58.6308 -2.34964 -19.4823 -1.07108 -11.5342 -18.8941 4.74574 -8.96866 2.33238 -5.71263 -33.5444 -1.58336 -10.3926 -1.77453 -5.71034 52.7702 -2.69222 18.8173 -0.905889 -2.07814 -0.872722 7.13381 239.883 -0.451218 76.1863 -0.14139 -1.11681 -0.14886 23.1072 1789.8 52.3728 595.867 16.7069 26.4809 17.3684 198.157 -582.167 94.2694 -249.879 30.6916 45.2422 30.4972 -122.35 617.362 2358.41 -0.361027 -0.260258 -2.51374 0.184143 2.3883 1.04971 -6.33551 0.242801 -2.04031 0.127467 -1.14048 -10.9454 0.0498632 -3.35934 0.147127 -1.82949 102.315 1.58992 32.8334 1.09807 19.1896 7.56513 2.03625 1.79005 1.12742 2.39838 -155.755 0.0873716 -55.1752 0.647276 -34.8331 -83.3844 1.98119 -27.206 0.764841 0.894463 0.723589 -8.67357 -345.243 1.0479 -109.12 0.348472 2.98495 0.355977 -32.4231 -3123.32 -40.3056 -1016.13 -10.4343 -30.5195 -13.0883 -321.721 233.098 43.1147 63.0561 15.3349 24.2272 15.0084 10.9657 -975.518 -3644.11 -0.0267123 -0.0461895 -0.0424059 0.452207 -0.0596377 -0.427232 -0.468763 -0.116002 -0.152658 -0.15603 -0.0861792 -1.94255 -0.0377499 -0.703654 -0.468246 -0.434061 1.72601 0.984981 0.475732 0.836754 0.183994 18.578 1.54353 6.00131 0.295768 3.91268 3.88932 -3.58085 1.98149 -1.6854 1.34988 -6.16959 -1.02888 -2.02784 -0.335835 -1.38562 -0.34988 -0.65362 -61.2723 -0.793921 -21.6257 -0.250691 -9.86565 -0.313173 -7.97843 -52.6892 -20.1795 -15.5512 -6.72167 -17.1667 -7.28439 -3.79431 572.427 34.8674 187.827 13.5069 8.6992 11.6866 60.6382 -72.1783 -356.831 -0.00325039 -0.00563313 -0.00542095 0.0552556 -0.00428549 -0.0526919 -0.0570398 0.136133 -0.0149373 0.17166 -0.0206622 -0.236908 -0.0134188 -0.0968782 0.212423 -0.0732242 0.220644 -1.73982 0.0789851 -2.72153 0.153011 2.27006 -2.3855 0.214765 -1.27386 0.155733 0.279482 7.47478 0.117106 -1.31549 -0.0878189 -0.750725 1.19312 -0.214828 0.397779 1.50418 0.403067 -0.0493381 -7.47259 -0.282186 -2.87003 -0.106026 4.46449 -0.10336 -1.17299 -6.73551 35.39 -2.35776 12.9179 55.3685 11.7012 -0.86674 69.9455 -48.6153 12.2992 -18.9002 -25.8464 -16.542 -3.28492 -8.78277 -43.461 -0.0120645 -0.0337927 0.0535686 0.0520104 -0.430977 0.179492 -0.211716 -0.0992853 -0.0598128 -0.0850431 -0.0236997 -1.42119 -0.0162263 -0.414425 0.0257686 -0.198997 -2.18036 1.55755 -0.79294 1.29138 -0.585997 2.13674 -2.3227 0.783139 -3.19857 0.560234 28.1065 -0.0505594 8.82936 -0.00690951 5.04352 -2.78648 -0.876145 -0.83572 -0.325627 -0.753678 -0.294619 -0.214384 -44.8274 -0.341291 -13.7109 -0.119009 0.527729 -0.0777379 -3.75064 66.5589 -31.5284 23.5517 -10.491 -26.1069 -10.8906 8.77285 65.8374 -47.3481 23.5111 -19.321 -65.4015 -17.9902 8.88361 -32.5992 -203.031 -0.32372 -0.0598541 -1.83115 -0.742857 -1.13872 2.21794 -5.68082 0.125169 -1.99527 0.0644956 -1.36438 -2.51724 0.0144806 -1.58288 0.19981 -1.50024 74.5318 0.928593 24.4916 -0.44085 14.0175 -30.5187 -1.64118 -8.07732 -1.84816 -4.29549 74.2626 -0.909453 23.2974 -1.5346 13.5869 -74.7677 0.964476 -25.8494 0.310562 0.365079 0.40149 -9.21054 -79.399 0.304355 -42.1344 0.08627 4.17659 0.12721 -24.4646 -2275.2 -24.6883 -751.884 -8.43462 3.01841 -6.63134 -246.183 -940.347 -38.9049 -271.96 -13.418 -42.2739 -12.0536 -64.3789 -874.712 -2705.75 -0.529389 -0.0337462 -3.32485 -1.99249 1.35948 2.79106 -9.29002 -0.167878 -3.19376 0.0160989 -1.92036 -1.41924 -0.0337725 -0.702341 0.224134 -0.515869 135.329 -1.94101 45.1707 -1.82866 26.4694 -81.8573 4.28858 -23.2789 0.611004 -13.0556 -88.6596 1.90487 -25.872 2.77919 -14.8391 -122.27 -1.69182 -41.6654 -0.566917 -0.187158 -0.530387 -14.5245 -44.7658 -0.710253 -19.7583 -0.241098 4.69899 -0.239963 -10.0077 -4131.12 28.9879 -1379.47 9.4365 26.4055 12.5793 -461.555 -2522.2 74.1654 -762.604 31.4516 0.990478 28.07 -201.716 -1430.44 -4217.13 0.388568 0.0750576 2.20268 0.952086 0.737138 -2.29669 6.81881 -0.114774 2.07605 0.167663 1.16137 3.15664 0.0109376 0.665353 0.573088 -0.0797057 -89.654 -1.63982 -29.5555 0.102935 -17.1347 39.1144 1.71788 10.609 1.37262 5.06087 -48.073 2.03791 -15.9576 1.83724 -10.4993 89.7453 -0.846464 28.2294 -0.331897 1.71217 -0.402802 8.24238 99.5671 0.230178 25.0885 0.0770626 12.0823 0.107797 2.72797 2736.83 40.3374 906.366 14.2644 5.06644 11.6924 298.134 1205.2 41.9432 353.832 15.1206 33.7197 12.2694 86.3247 1049.94 3258.17 0.00219812 0.0020209 0.0159915 -0.0344706 0.0101639 -0.00499414 0.0385739 0.149027 0.00395458 0.277624 -0.0113663 0.0849915 0.0433926 0.0586114 0.78949 0.0537796 -0.650888 -0.362413 -0.223021 -0.555015 -0.0903039 -1.41615 -3.15884 -0.259209 -1.69618 0.115824 -0.662849 1.50367 -0.923172 1.25941 -0.797013 0.507688 1.30852 0.0913447 0.422791 2.43731 0.449969 -0.0229387 2.68081 0.91247 1.53128 0.288001 16.6023 0.363248 0.915099 19.8694 7.42605 6.75214 2.53943 11.3471 2.84292 2.33894 -43.6347 -65.1281 -10.2451 -25.1964 -35.042 -23.927 -0.11216 5.93947 23.6 0.00201163 0.00148942 0.0179538 0.0128133 -0.0205396 -0.0181558 0.0353012 0.650307 0.00852179 -0.0158186 0.0353519 0.0626395 -0.0442709 0.238767 -0.690882 0.182568 -0.730758 5.69132 -0.0513354 0.258574 0.155424 0.526408 -18.6062 2.30725 -9.8679 1.15602 1.3395 -11.465 2.39861 -12.8613 1.20069 0.464614 5.70681 0.126613 1.84101 -0.137549 1.89105 0.0206989 1.97578 -0.930929 5.24103 -0.349883 -14.5273 -0.329382 4.89805 22.3076 -115.768 3.52976 -42.9213 -5.20388 -40.098 -1.48194 16.2198 -382.109 49.2233 -137.013 -202.627 -127.474 46.9378 5.43554 20.432 -0.0662564 -0.0626065 -0.495691 1.06694 -0.271482 0.0959222 -1.16271 -0.154084 -0.317967 -0.063096 -0.0783701 -2.63299 -0.019588 -0.713497 0.253452 -0.182069 20.1757 0.696885 6.76428 0.506737 3.87017 43.8332 2.77403 14.3254 2.10789 7.48812 17.7049 1.35342 6.68644 0.840155 4.4617 -15.3029 -1.37936 -4.49737 -0.51228 -0.594725 -0.438536 -1.07354 -83.0502 -0.41205 -24.26 -0.143435 5.30343 -0.102772 -5.72559 -615.895 -15.7498 -206.27 -5.39197 -11.9242 -5.78886 -69.4504 1350.59 64.4409 446.567 26.6262 49.4894 24.4618 146.978 -179.029 -716.835 0.203019 0.288992 1.11307 -2.13415 -2.14845 1.2578 3.5627 -0.181605 1.20427 -0.213719 0.736182 12.1539 -0.0168886 4.44491 -0.513941 2.78504 -45.3043 -1.29037 -14.7611 -1.09253 -8.67403 -87.677 4.50042 -28.5773 1.83349 -18.3891 140.113 5.06303 47.6055 -1.97048 29.2511 46.8902 -1.50954 15.7985 -0.476527 -1.74929 -0.541385 5.3569 383.36 -0.354436 136.196 -0.097892 -10.6863 -0.166257 51.0429 1382.99 29.7802 454.466 10.302 25.853 9.95465 146.933 -2701.52 77.5268 -891.662 28.6995 25.2803 27.6514 -289.572 548.571 2511.06 -0.201879 -0.289768 -1.07412 2.1493 1.87224 -1.20457 -3.54269 0.169809 -1.13469 0.163568 -0.64436 -12.1865 0.00690402 -3.81804 0.208919 -2.21443 43.7189 0.722127 15.3252 0.233196 8.96199 88.2994 -3.31005 28.969 -0.936294 18.1494 -122.099 -3.03724 -41.7114 0.819007 -25.3916 -46.6269 1.40651 -15.1585 0.453031 1.30996 0.477902 -4.80204 -384.389 0.144476 -123.129 0.0283698 4.27197 0.0949763 -37.9565 -1334.59 -18.0926 -460.556 -6.62523 -8.23793 -5.48293 -164.253 2720.69 -52.969 901.87 -20.499 -6.76262 -19.4265 295.266 -545.49 -2504.73 0.124141 0.180152 0.572158 -1.54482 1.00236 -0.387162 2.1785 -0.181564 0.611883 -0.0750667 0.232903 7.57652 -0.0145361 1.87019 0.0297934 0.827953 -23.288 -0.843008 -7.41294 -0.737181 -3.74158 -63.4658 6.72216 -23.3082 2.6126 -14.1791 -65.3699 2.20316 -21.1029 1.11286 -12.7354 28.6722 -1.54179 8.56797 -0.488467 -0.581644 -0.504933 2.17082 238.98 -0.30523 65.9623 -0.093134 0.701852 -0.104681 12.9039 710.905 18.9654 230.055 6.74897 16.8626 6.29499 72.02 -1955.52 127.284 -699.302 45.2295 44.7035 44.0938 -265.292 335.437 1546.59 -0.114031 -0.0834053 -1.00926 -0.673799 1.19811 0.972131 -2.00108 -0.526779 -0.577789 -0.013361 -0.36024 -3.50771 -0.122003 -1.27546 0.470031 -0.882449 41.0789 -2.69086 13.2676 -0.121521 8.28919 -27.6816 12.6138 -10.8758 4.34574 -6.28081 -78.1354 5.11945 -27.5609 5.74355 -17.2902 -26.337 -4.66924 -8.00828 -1.47533 -0.187974 -1.5301 -2.15219 -110.641 -2.56569 -39.1521 -0.808854 9.84897 -0.981315 -14.4686 -1254 51.5703 -409.703 18.4312 -0.808177 17.1993 -130.776 -852.93 254.396 -319.588 96.9253 85.3584 85.6913 -132.873 -308.118 -1154.89 -0.0103316 -0.00885964 -0.0773276 0.158173 -0.0583248 0.0324354 -0.181305 -0.17271 -0.0583853 -0.305959 0.029429 -0.372603 0.0147009 -0.0960579 -0.44829 -0.0205733 3.1474 0.633657 1.14157 1.88438 0.446589 6.49819 4.07296 2.37631 2.08598 0.744717 3.8037 -3.04527 2.8728 -0.980936 2.10114 -2.38623 -1.51968 -0.778537 -0.499717 -2.69099 -0.509495 -0.247606 -11.7527 0.30911 -3.32983 0.116729 -9.43039 0.115452 -0.806262 -96.0794 -13.1401 -33.9352 -5.03236 -38.6006 -4.3285 -12.6139 200.223 84.7701 71.3915 31.5436 43.7667 29.917 26.6649 -27.9166 -108.855 -0.0850969 -0.0809614 -0.632562 1.29917 -0.346741 0.120629 -1.49333 -0.167923 -0.378711 -0.183881 -0.105059 -3.40493 -0.0225871 -0.569227 -0.102747 -0.276225 25.7466 0.534719 8.28489 0.998054 4.39347 53.3735 2.34466 18.1361 1.78237 9.74643 22.613 1.56587 9.07607 1.20042 5.73294 -19.6544 -1.50858 -5.51588 -0.552564 -1.66621 -0.500177 -1.13987 -107.399 -0.475161 -23.94 -0.163761 -2.19443 -0.109143 -0.130082 -785.957 -12.8824 -256.161 -4.23717 -22.368 -4.55751 -81.4066 1644.55 57.2443 557.994 22.714 44.1502 20.5941 192.808 -229.937 -922.461 -1.13773 2.06846 -0.366644 -2.33532 -3.09493 -2.15767 -19.9655 -1.52604 -7.20215 -1.60684 -4.81741 86.9916 0.128985 27.3311 0.56441 15.9773 14.9232 -1.09862 5.20217 -0.493486 3.17661 -95.9417 -13.5804 -38.6992 -10.1429 -27.8322 201.839 -3.07306 59.0929 -1.41319 32.0703 -262.775 -13.8601 -92.5133 -5.16942 -14.8047 -5.22661 -34.1598 2743.9 2.71731 880.545 0.858299 12.7336 0.902934 271.243 -455.555 21.1987 -156.618 7.18201 8.85096 7.37409 -55.484 -2956.17 -295.286 -1128.3 -127.291 -221.9 -119.175 -476.72 -3074.22 -2131.04 0.953346 -1.72304 0.275657 1.90021 3.05054 1.60649 16.7299 1.14006 5.97929 1.30836 3.96263 -72.4645 -0.0834312 -23.1905 -0.579511 -13.758 -11.2198 -0.428404 -2.92765 0.773702 -1.25397 78.0663 10.8943 31.9124 8.36076 22.4458 -198.943 1.93152 -60.7223 -0.668199 -34.0256 220.189 10.3972 77.0319 3.8416 12.0713 3.97511 28.2099 -2285.68 -1.75857 -742.406 -0.542982 -12.9067 -0.58173 -234.519 342.503 9.59017 97.7352 3.20004 -14.8495 3.88059 21.3612 2405.39 237.068 926.777 100.39 182.767 93.5548 395.601 2576 1818.72 1.28572 -2.36014 0.452622 2.74107 2.96095 2.62502 22.5626 1.76864 7.46543 1.6514 4.92837 -99.2584 -0.130429 -32.5586 -0.848067 -19.4166 -18.4227 0.258474 -6.31069 0.21985 -3.21531 112.611 15.785 44.4643 11.5589 32.1834 -193.101 1.83231 -53.3919 0.139477 -28.6925 296.956 16.05 98.6371 5.83879 15.2875 5.83695 32.6094 -3130.82 -2.74838 -1033.6 -0.87187 -18.8204 -0.893863 -338.136 562.382 -3.82894 191.078 -1.98103 -3.00263 -1.67091 66.1361 3469.79 343.407 1304.64 147.829 253.34 138.382 539.708 3474.11 2335.03 0.908034 -2.30117 -1.1003 4.49459 9.81295 -1.52997 15.9347 1.55079 5.95572 1.59705 4.2692 -96.7782 -0.0540992 -30.7237 -1.02658 -17.5411 44.7847 -3.53796 14.4633 -3.3116 7.90484 184.651 4.0344 70.0594 9.70569 48.6333 -639.959 4.71112 -198.17 5.41724 -114.876 209.724 13.9823 75.6574 4.96364 14.5763 5.2151 29.0561 -3052.59 -1.14318 -986.292 -0.345125 -22.5496 -0.345327 -308.612 -1367.12 68.5219 -446.639 24.9597 63.8173 20.717 -142.421 5689.48 114.291 2080.71 62.2629 225.446 57.9639 823.489 2453.57 -404.755 -1.14192 2.85673 0.696943 -8.45996 -12.6505 2.85593 -20.039 -1.5874 -7.06247 -1.92899 -4.86264 120.143 0.152801 39.1239 0.760001 23.4512 -28.3671 -2.02837 -13.7742 -2.19225 -10.9384 -347.56 0.0591878 -123.218 -4.33441 -81.8004 825.012 -4.04579 261.186 4.44082 153.457 -263.742 -14.4003 -91.3955 -4.86536 -17.6339 -5.22865 -32.9304 3789.58 3.22003 1245.07 1.0612 17.1763 1.11059 402.786 865.95 43.4833 376.785 27.0419 46.8804 14.1668 185.931 -10709.1 -57.9219 -3738.71 -19.9285 -138.12 -24.906 -1354.98 -3085.53 388.757 -1.04119 2.35568 0.578301 -7.09651 -7.88217 1.8593 -18.2715 -2.27554 -6.05455 -1.92776 -4.13777 99.0709 0.063505 31.6359 0.347713 18.891 -23.5381 -4.24425 -8.17264 -2.22587 -4.35206 -291.545 -9.3609 -102.959 -10.3592 -63.7517 514.042 1.27979 151.046 3.271 87.8397 -240.479 -20.3966 -79.9561 -7.76341 -17.5606 -7.33647 -26.5299 3124.91 1.3411 1013.53 0.393483 8.29707 0.490319 319.261 718.538 88.2038 246.366 27.7737 47.1789 31.0363 86.9381 -8983.13 -241.893 -3127.93 -114.585 -253.967 -106.386 -1142.5 -2813.37 -452.006 0.699724 -0.365247 3.34911 3.43382 0.46373 -3.24983 12.2792 0.382914 4.05096 0.206605 2.50416 -15.3609 0.0103175 -4.44503 -0.261681 -2.4925 -136.316 6.02751 -45.1975 6.06 -25.2213 141.071 0.801052 43.1397 3.13923 25.7628 -30.2425 -1.72488 -15.4195 -1.76403 -10.5496 161.611 3.649 53.5763 1.26675 2.2469 1.1142 17.673 -484.516 0.216072 -147.473 0.0668933 -5.65542 0.0870377 -40.0122 4161.26 -112.076 1383.38 -41.1228 -112.439 -37.6306 458.375 4346.71 40.4582 1376.32 3.975 84.4073 7.51665 406.288 1890.7 4247 0.456549 -0.197091 2.0338 1.85277 1.92676 -2.57853 8.01178 -0.090094 2.54608 0.251217 1.59582 -8.28891 0.00918701 -2.94511 0.394882 -1.77543 -82.7798 1.03332 -27.3414 2.74971 -15.1309 76.1172 4.37934 23.5706 3.83253 14.1605 -125.655 0.24404 -42.4613 -0.64892 -26.1794 105.447 -0.601815 34.1054 -0.200824 2.48748 -0.265924 10.7076 -261.45 0.192708 -91.0703 0.0768442 8.22119 0.0516754 -32.6593 2526.99 -14.598 837.929 -6.94106 -49.3473 -5.429 276.183 2345.33 102.909 748.652 32.29 89.4755 31.7828 225.806 1233.62 2904.51 0.508534 -0.218156 2.27257 2.099 1.79255 -2.6824 8.92406 -0.0504674 2.61584 0.196571 1.6101 -9.17479 -0.0189669 -3.64805 -0.139968 -2.39131 -92.4985 1.42134 -30.2795 3.20632 -16.3764 86.233 3.81396 26.9669 2.92387 16.0025 -116.903 0.735175 -40.3336 -0.1115 -24.9523 117.453 -0.232633 36.0571 -0.148022 2.04024 -0.230836 9.93448 -289.392 -0.399366 -108.966 -0.135543 -3.0345 -0.103795 -44.6578 2823.66 -21.7395 930.772 -10.8858 -57.8636 -8.02807 302.984 2657.03 93.0169 853.564 31.4473 72.2388 28.6781 260.219 1374.09 3239.7 +16 0.28239 0.293442 1.86593 -1.17747 -2.03719 -0.165541 4.76843 -0.0738214 1.54597 -0.0486702 0.869995 12.6786 0.0718515 3.74496 0.099974 1.78254 -78.9435 -2.88164 -25.8667 -3.2431 -14.5639 -40.3391 4.06766 -13.9505 2.78599 -9.40778 147.174 -0.400433 49.8287 -1.01549 29.3513 60.3897 -0.610216 19.7825 -0.21515 -0.374586 -0.226973 6.35855 410.846 1.5898 126.629 0.421111 2.24511 0.432348 35.2179 2504.95 63.552 825.969 20.8821 73.081 21.2327 269.254 -1036.49 66.3093 -354.984 22.236 44.4317 21.9646 -124.186 679.826 3129.19 0.271861 0.287175 1.74942 -1.20426 -1.54774 -0.249226 4.59064 -0.0631948 1.68742 -0.169104 1.11575 12.4078 0.0373034 4.66333 -0.281195 3.05282 -74.0143 -1.6672 -24.3189 -2.06509 -13.7433 -41.2571 -0.410684 -14.4119 -0.699198 -9.166 111.815 3.26922 37.0759 -0.356338 22.1926 58.1381 -0.520982 20.7259 -0.191578 -1.39277 -0.186282 7.80874 402.071 0.842649 145.492 0.195334 -5.99117 0.253977 56.1676 2348.54 37.6999 775.82 12.8105 47.8818 11.9599 253.902 -1060.08 -10.4796 -365.528 -3.59532 -15.3431 -3.44468 -129.694 654.479 3026.92 0.209442 0.223839 1.28873 -1.08577 0.0984762 -0.804266 3.53663 -0.0932967 1.25709 -0.0377811 0.844403 9.67125 -0.108934 3.54988 0.199962 2.51063 -54.5234 -2.0962 -17.2895 -2.11639 -9.21559 -37.1977 0.464248 -11.0581 0.489626 -6.19091 -7.1143 1.41786 -1.16308 0.08884 -0.518706 44.7896 -0.778018 15.6049 -0.263277 -0.292036 -0.282095 5.67719 313.395 -2.32466 111.569 -0.877117 4.38494 -0.813173 42.1342 1730.08 46.1344 558.289 14.9528 47.8617 15.2476 173.739 -955.773 4.84656 -296.404 2.62323 5.3522 0.844976 -84.5394 504.211 2339.94 -0.00559114 -0.0178631 0.093535 0.168577 -1.56963 0.757241 -0.0944119 -0.0210681 -0.0188933 0.0147877 -0.00190139 -0.7718 -0.109932 -0.173538 0.0580652 -0.0482986 -3.95726 0.145817 -1.28851 -0.492566 -0.77674 5.77531 0.756072 1.99508 -0.930195 1.34924 113.396 -1.60899 37.671 -0.307406 23.7359 -1.19568 -0.178137 -0.292763 -0.0650394 0.124133 -0.0627585 -0.02548 -25.01 -2.37717 -6.53252 -0.835484 1.2492 -0.811455 -0.951694 125.567 -2.95456 41.2322 -0.583319 10.6441 -0.741986 13.3362 148.393 13.4334 50.785 4.7385 -15.4627 4.6971 17.8504 -13.4601 -99.0787 0.00155645 0.00461527 -0.022364 -0.0434706 0.381901 -0.179904 0.0262822 -0.0241648 0.0084829 -0.0731365 0.0137498 0.199409 0.0338833 0.0664525 -0.205989 0.0957159 0.946172 1.39866 0.357895 2.08289 0.205927 -1.48927 -2.00535 -0.493654 -0.222463 -0.435592 -27.59 1.00738 -8.15301 -0.775488 -4.77992 0.332851 -0.203951 0.108714 -0.0666841 -0.617291 -0.0721056 0.0344443 6.46179 0.732578 2.15477 0.214429 -4.44868 0.223465 0.71605 -30.0229 -29.6183 -10.9123 -9.98272 -44.1149 -9.72613 -4.26292 -38.2659 -34.4752 -12.7393 -12.1259 -3.93221 -11.8358 -4.23527 3.74701 26.4805 0.00081548 0.00241061 -0.0116378 -0.0227041 0.1989 -0.0935922 0.0137702 0.0187785 0.00447766 0.00997635 0.00581109 0.104154 0.170294 0.040899 0.156788 0.0482563 0.49237 -0.00088304 0.187648 0.456417 0.102236 -0.777824 -1.28115 -0.252656 -0.312913 -0.223479 -14.3693 -0.711143 -5.26215 -0.466161 -3.578 0.174392 0.158585 0.0572392 0.0524466 0.0843352 0.0522393 0.0187377 3.37507 3.67921 1.25919 1.21641 3.38781 1.24448 0.515085 -15.6233 0.00250086 -5.70828 0.112247 -9.68293 0.123766 -2.22785 -19.9857 -22.0106 -6.56496 -7.58487 -5.42354 -7.51295 -2.11763 1.96319 13.851 -0.306096 -0.272095 -2.05162 0.73238 1.66654 0.739188 -5.16872 -0.0313045 -1.57794 0.03885 -1.0207 -11.7562 -0.298337 -3.27155 0.0493503 -2.03173 86.7994 2.41682 29.4987 2.49277 16.6857 25.0908 -2.24324 8.84095 -0.59788 5.53912 -120.398 0.668729 -39.6758 1.71911 -23.5403 -65.4592 -0.278457 -20.6173 -0.101106 0.288624 -0.0846323 -6.05565 -380.958 -6.47987 -113.076 -2.18583 0.986973 -2.09484 -28.272 -2754.22 -53.9773 -930.544 -17.9313 -57.654 -18.0778 -318.647 644.693 -36.3309 223.604 -11.6352 -8.19434 -12.1405 79.9184 -736.895 -3250.26 0.267496 0.244332 1.72189 -0.780426 -0.539748 -0.965272 4.51693 0.0812197 1.5845 0.0347713 1.07654 10.5567 0.270993 3.99659 0.356766 2.79113 -72.8494 -1.00888 -24.9091 -1.30706 -14.1311 -26.7368 0.039732 -7.79435 0.653822 -4.46252 38.9935 -1.94643 13.2758 -1.62821 8.24346 57.2046 0.698106 19.7528 0.24724 0.327993 0.250829 7.03279 342.087 5.8856 124.412 2.05516 7.77835 2.11206 48.4178 2311.57 23.7356 784.193 8.85868 31.7806 7.71997 270.624 -686.986 -1.5518 -210.41 -0.0725351 9.01829 -0.988272 -58.2881 643.971 2860.56 0.277958 0.253183 1.80098 -0.781092 -0.791892 -0.899397 4.69359 0.0233949 1.52882 -0.00456676 0.928173 10.9391 0.198432 3.71992 0.0701656 2.18743 -76.1954 -1.98304 -25.6128 -2.17854 -14.2972 -26.7596 1.29602 -9.6923 0.779981 -6.76814 57.2094 -2.71268 17.2837 -2.55881 9.68734 59.4419 0.210375 19.5321 0.0846449 -0.00279145 0.071744 6.34388 354.48 4.31917 119.815 1.43862 1.58945 1.46762 41.2221 2417.75 44.4528 810.895 15.0621 50.4055 14.9142 273.795 -687.572 19.9661 -242.987 7.37069 11.1775 7.35108 -90.0451 669.156 2970.27 0.0124251 0.0332133 -0.0455563 -0.136552 0.754371 -0.331117 0.20981 0.0316837 0.0518546 -0.0138134 0.0230326 1.43503 0.151416 0.379344 -0.0614309 0.189709 1.92739 -0.211598 0.630094 0.489662 0.433587 -4.67816 -0.625936 -1.60482 0.782994 -1.12174 -54.4987 0.160189 -18.0816 -0.0227571 -11.0884 2.65713 0.26808 0.733921 0.0979496 -0.115027 0.0949418 0.141314 46.5017 3.27531 13.3706 1.15613 -1.31744 1.12439 3.01183 -61.1577 4.4128 -20.1355 0.996207 -10.4676 1.18997 -6.55 -120.203 -11.1127 -40.9446 -4.16324 13.0307 -3.91728 -14.2556 29.9122 200.212 0.0275148 0.048772 0.0465229 -0.455696 -0.0289262 0.45065 0.464615 -0.0473281 0.161357 -0.112611 0.077532 2.10726 0.0646323 0.715179 -0.307663 0.337762 -1.96828 1.58377 -0.797725 2.31216 -0.381459 -15.6118 2.08708 -5.51866 1.9083 -3.49244 2.08974 3.17061 -0.0403866 3.36909 -0.270846 5.88411 -0.398318 2.01807 -0.130781 -0.947234 -0.135627 0.708402 68.2852 1.40251 23.0501 0.424035 -6.63231 0.435119 7.86519 62.4554 -33.4382 23.826 -11.2161 -48.7997 -10.935 9.95944 -401.136 34.4473 -139.433 11.0615 31.4148 11.1985 -49.9173 66.2393 367.048 0.0486318 0.0864335 0.0707217 -0.787407 0.0297537 0.773936 0.821196 0.0334635 0.258481 0.0126414 0.141279 3.73447 0.262908 1.17735 0.130304 0.652661 -2.99208 -0.0560901 -0.853637 0.257694 -0.316079 -26.976 1.36833 -9.14409 1.20075 -5.71125 -2.14953 -2.72231 0.128184 -1.06099 0.52987 10.4 0.284781 3.34134 0.0932473 0.112989 0.089042 1.03318 121.015 5.69071 38.9031 1.86624 2.84013 1.86511 12.0304 94.9413 1.28484 28.6243 0.349803 -5.28158 0.637259 7.50747 -693.131 21.1867 -234.219 6.6462 18.3675 6.91586 -79.9174 117.076 649.458 0.464091 -0.0378674 2.50376 1.65829 0.897883 -2.71853 7.83663 0.14423 2.44628 0.254719 1.47643 -1.63611 0.159237 -1.14924 0.119732 -0.881751 -105.929 2.86522 -35.7343 4.36435 -20.637 56.8119 1.93408 21.1228 0.878694 13.2538 -64.8666 -0.689922 -21.6569 -0.329549 -14.8269 99.2469 1.23919 31.7141 0.396489 2.2103 0.401848 9.6287 -53.0178 3.43517 -30.7281 1.18583 2.57557 1.12766 -19.1609 3361.21 -57.1299 1130.01 -20.7924 -86.3162 -19.0806 383.214 1459.75 37.8736 525.219 13.1422 19.6869 12.2635 200.211 1117.25 3540.7 -0.404016 0.0323303 -2.16312 -1.37978 -1.2961 2.61705 -6.82221 -0.00682217 -2.39281 -0.0894514 -1.52925 1.39687 -0.0733334 0.0239501 0.133006 -0.235453 91.5168 -0.869122 30.6544 -2.95031 17.7211 -47.2702 -3.39508 -16.5855 -1.80239 -10.3897 93.6357 0.324118 30.883 0.590392 19.133 -86.3998 -0.0762809 -29.8309 0.00725265 -0.807223 -0.0282167 -10.6142 45.2653 -1.58009 5.55532 -0.487827 2.88276 -0.523874 -4.45593 -2903.91 15.3782 -971.651 6.50021 57.221 5.17907 -326.565 -1214.58 -62.1032 -420.055 -20.078 -34.731 -19.9508 -150.454 -972.63 -3084.33 0.549954 -0.0713144 3.08462 2.23427 -0.0548566 -2.95514 9.28652 0.0648418 3.03909 0.220178 1.84329 -3.08123 -0.0820091 -0.93678 0.145217 -0.703263 -130.504 3.22604 -44.0369 4.63659 -25.4208 76.5443 -0.597987 26.5708 -1.64636 16.2644 3.96305 0.305422 1.01114 1.07304 -0.361093 117.609 0.572888 38.7654 0.145235 1.92972 0.175079 12.6509 -99.8466 -1.78079 -31.3501 -0.649662 3.11641 -0.604648 -8.98775 4141 -63.9552 1392.43 -23.8169 -90.6816 -21.533 472.569 1966.76 -3.8522 675.292 -3.53263 -21.9563 -1.66484 238.311 1323.96 4114.35 -0.0503226 -0.087056 -0.083504 0.859185 -0.095706 -0.804172 -0.849747 -0.040952 -0.27121 -0.0130786 -0.16496 -3.76137 -0.164756 -1.14682 -0.178455 -0.697572 3.53287 0.20893 1.27335 -1.12486 0.569187 29.435 -0.728124 10.0275 -1.10519 6.18209 6.91418 -5.81478 1.67594 -6.18458 1.02908 -10.7616 -0.348084 -3.48911 -0.126468 -0.116898 -0.124407 -1.09249 -121.886 -3.57041 -38.3406 -1.26133 -3.88053 -1.24536 -11.2002 -112.101 -4.53577 -39.4127 -1.11485 23.5948 -1.39528 -14.4828 756.315 -10.0148 256.423 -4.27024 -16.5299 -3.65948 88.2946 -121.147 -664.7 0.00913302 0.0250216 -0.0352437 -0.0855059 0.492349 -0.211969 0.15422 0.0366981 0.0652132 0.0942968 0.0333778 1.08109 -0.0475482 0.42567 0.244765 0.218834 1.49109 -1.70372 0.391904 -2.40799 0.256287 -2.92937 2.38609 -0.928637 0.567822 -0.561803 -35.5692 0.112645 -12.5902 0.288487 -8.01777 1.95312 0.310264 0.768251 0.101255 0.797322 0.109912 0.333623 35.0324 -1.02399 13.0949 -0.293827 5.29498 -0.308574 5.31175 -47.3134 35.9914 -13.5561 12.3384 50.8539 11.7692 -3.01941 -75.2684 40.6283 -24.3322 14.1446 9.48757 13.7435 -7.60892 21.9869 149.038 -0.0126857 -0.0221111 -0.0242037 0.217904 0.0154395 -0.210935 -0.214211 0.037001 -0.0783813 0.0297696 -0.0423789 -0.955339 0.26938 -0.33019 0.335597 -0.168035 1.02401 0.00520987 0.308059 0.746502 0.101431 7.46523 1.1735 2.99665 0.861334 1.86743 -1.11541 -2.29116 -0.610733 -1.96635 -0.379207 -2.71287 0.311813 -0.964096 0.103416 0.249712 0.104474 -0.3626 -30.9575 5.81663 -10.5786 1.93196 7.24354 2.01135 -3.69816 -32.4926 -0.143857 -10.1329 0.104735 -15.8495 0.0175083 -2.90529 191.815 20.725 72.8018 6.59927 15.3634 6.77759 29.9672 -30.5396 -168.072 -0.40154 -0.155606 -2.56988 -0.697185 0.674514 2.09051 -6.7804 -0.199599 -2.19365 -0.0640696 -1.2748 -6.72317 -0.165838 -1.74496 0.0649717 -0.796364 108.726 -3.59777 36.1491 -1.55029 20.7426 -23.885 1.45204 -6.26317 1.59343 -3.72734 -48.7296 -1.70883 -16.5553 -0.841719 -9.30935 -85.8703 -1.70378 -28.0904 -0.588739 -0.592606 -0.576525 -8.99073 -217.863 -3.60255 -61.9443 -1.23802 1.35833 -1.18467 -13.362 -3449.98 72.5343 -1148.66 24.55 26.6292 24.0049 -381.53 -613.711 22.8785 -175.98 8.84302 25.3461 7.13818 -40.2078 -966.669 -3643.65 -0.350115 -0.142778 -2.18696 -0.477763 -0.166817 2.09088 -5.91203 -0.155497 -2.12444 -0.189247 -1.23567 -6.16891 -0.24433 -2.62071 -0.599056 -1.42678 92.5254 -1.9722 30.8145 -1.03926 17.7129 -16.3678 -3.13854 -3.75743 -2.94479 -1.4383 12.0515 0.872471 2.4026 0.364149 1.35316 -74.8728 -1.32905 -26.2805 -0.469546 -1.64286 -0.484439 -9.63313 -199.902 -5.29659 -78.8642 -1.8507 -12.983 -1.93901 -34.4649 -2935.91 38.6794 -978.6 12.1424 16.7377 12.8779 -325.791 -420.561 -55.1287 -111.438 -16.7784 -51.7786 -18.1608 -18.8433 -842.867 -3198.87 0.372656 0.150304 2.3449 0.557671 -0.158404 -2.08228 6.29265 0.183122 2.21842 0.0664449 1.35789 6.49408 0.0781213 2.57148 -0.169919 1.73572 -99.2077 3.47086 -32.3513 1.5511 -18.3682 19.1054 -2.26508 4.884 -1.81997 3.00757 11.4437 -1.14964 5.28364 -0.803299 3.16819 79.6932 1.56333 27.6111 0.552093 0.608944 0.55603 9.93031 210.439 1.70692 78.9735 0.597513 -3.62706 0.652271 32.4469 3147.95 -70.1624 1034.71 -23.1799 -27.1861 -22.9381 334.689 490.902 -37.2048 138.609 -13.6154 -29.6167 -11.836 30.4531 897.132 3399.69 -0.035318 -0.0317546 -0.257921 0.493528 -0.147922 0.0951507 -0.596378 0.0534425 -0.179923 0.00501488 -0.0468185 -1.372 0.194414 -0.313249 0.222416 0.0217451 10.9121 -0.056224 3.58388 0.935431 2.00549 16.9079 1.3095 5.88459 0.92413 3.47355 10.6865 2.5931 4.03254 1.99178 2.85489 -7.55282 0.449581 -2.36078 0.166171 0.0377961 0.159358 -0.674799 -44.4593 4.19589 -11.7154 1.47895 4.79566 1.4739 -1.76463 -346.25 0.830795 -114.349 0.293226 -20.4068 0.120628 -37.4154 434.438 23.843 149.429 8.35149 17.2095 7.38367 52.7072 -85.0245 -376.13 0.00683388 0.00613814 0.0494215 -0.0946428 0.0290418 -0.0193544 0.115397 0.0630581 0.0461084 0.215983 0.00663008 0.265207 -0.0575681 0.126986 0.579928 -0.0160685 -2.09092 -0.506566 -0.732922 -1.58002 -0.401851 -3.24239 -3.31945 -0.6951 -1.23993 -0.432334 -2.0981 -1.40313 -0.827451 -0.383382 -0.667567 1.46144 0.532715 0.552156 0.175093 1.82442 0.183804 0.22608 8.59395 -1.24287 3.69979 -0.357742 12.5301 -0.37145 1.78348 66.3466 10.7846 22.8882 3.66796 33.5422 3.34623 8.1384 -83.3113 -57.1316 -21.2321 -19.3336 -21.504 -19.0968 -2.95791 16.4519 72.7603 0.105501 0.0682141 0.934966 0.776774 -0.911976 -1.04518 1.78149 0.185851 0.587803 0.116057 0.351227 2.94728 0.903569 0.994695 0.415863 0.635049 -39.5564 -0.00631862 -12.7017 1.17084 -8.0963 26.6117 7.9749 9.22102 6.22544 5.50197 65.8847 3.76331 22.3134 2.15425 13.1622 22.5616 1.57401 7.47709 0.520596 0.993446 0.518945 2.4562 95.506 19.5287 32.1182 6.46303 9.00381 6.52671 10.8993 1255.16 1.43346 408.385 -0.464224 -22.5248 0.451907 129.432 683.772 138.829 234.489 47.1579 108.811 45.5481 82.2851 253.983 1041.51 0.253505 0.245203 1.58752 -0.891097 -0.32544 -0.852193 4.28067 -0.113618 1.3117 0.010742 0.745956 10.5943 -0.0947536 2.95527 0.153043 1.52558 -67.1645 -2.84522 -22.4576 -1.0569 -12.8696 -30.5283 1.31018 -10.3527 1.75611 -6.1793 23.511 -0.662912 9.32549 0.232531 5.70016 54.2125 -0.947552 17.1161 -0.305481 0.123314 -0.319764 5.05885 343.306 -2.01558 102.052 -0.705598 3.37754 -0.663037 25.6154 2131.19 62.3944 712.258 21.0912 26.1662 20.5 238.383 -784.407 19.8939 -265.139 7.97254 27.5907 6.32799 -91.0678 610.288 2752.98 0.321642 0.285765 2.24826 -0.723464 -2.66149 -0.504437 5.43123 -0.180597 1.93134 -0.156984 1.13976 12.3469 -0.244704 4.68468 -0.486455 2.66642 -95.1189 -2.33307 -31.8026 -0.576367 -18.3608 -24.7853 -2.59751 -7.38761 -2.22858 -5.17043 192.276 1.38028 64.9806 -0.346355 40.0349 68.7838 -1.5099 23.9716 -0.499189 -1.28403 -0.517601 8.68142 400.097 -5.24978 145.734 -1.7855 -10.4258 -1.80906 56.8551 3018.2 52.479 1008.66 18.4903 17.5863 16.502 337.611 -636.845 -46.5638 -197.831 -16.3322 -40.1969 -15.428 -56.7185 774.321 3414.87 -0.247596 -0.239423 -1.54779 0.882435 0.210415 0.890868 -4.18091 0.114549 -1.43012 -0.03463 -0.906706 -10.3446 0.0399722 -3.64333 -0.366143 -2.50232 65.4838 2.8513 21.2443 0.990355 11.8038 30.2315 -2.09388 9.88845 -2.26741 5.69103 -15.2012 1.02189 -7.71117 -0.25246 -5.58466 -52.949 0.955689 -17.9752 0.316277 -0.32424 0.341388 -6.23316 -335.214 0.832864 -116.016 0.388126 -7.97949 0.317977 -41.7188 -2077.86 -62.4679 -680.656 -20.9163 -24.6633 -20.4402 -218.615 776.782 -33.3431 256.333 -11.348 -36.3733 -10.2867 83.4996 -596.064 -2688.62 -0.0312796 -0.0522882 -0.0619546 0.573993 -0.101595 -0.510775 -0.528186 -0.0426152 -0.161281 0.0355907 -0.0942289 -2.25918 -0.172295 -0.671973 0.281283 -0.390739 2.62116 0.174602 0.885323 0.0559208 0.474191 19.6646 -0.655896 6.51863 -1.36243 4.0465 7.33959 -6.17009 2.08388 -1.97727 1.34902 -6.68921 -0.361246 -2.10715 -0.132164 0.296467 -0.129023 -0.621146 -73.2083 -3.72882 -22.6647 -1.30759 6.06139 -1.2669 -6.38952 -83.1718 -3.77965 -27.9847 -0.731548 -1.33158 -0.797875 -9.50194 505.269 -9.59334 168.218 -3.63405 -21.7334 -3.01802 56.0058 -75.3025 -407.547 -0.00486043 -0.00822118 -0.00967113 0.0874596 -0.00701499 -0.0802888 -0.082073 -0.0486367 -0.0420537 -0.0895425 -0.0312402 -0.355207 0.0509662 -0.177312 -0.146666 -0.130188 0.409164 1.61579 0.181203 2.33999 0.0949782 2.9963 1.81144 0.573936 1.65268 0.146577 0.506791 3.38053 0.775399 2.41437 0.571525 -1.03941 -0.410864 -0.470891 -0.135141 -0.756632 -0.147836 -0.240497 -11.5104 1.09998 -5.11159 0.318195 -3.17084 0.328939 -2.56314 -12.9831 -34.1937 -5.27811 -11.6158 -49.5232 -11.3477 -2.41274 76.9881 31.2795 18.4488 10.5568 28.5543 10.2782 1.46824 -11.701 -63.6238 0.00579165 0.0162293 -0.0255596 -0.0215462 0.184283 -0.0746098 0.0977976 -0.0292734 0.0333997 -0.0161345 0.0187526 0.701208 -0.24933 0.235015 -0.215775 0.134945 1.08137 0.00423357 0.381668 -0.532591 0.294175 -0.738155 1.6137 -0.257946 0.572099 -0.147628 -13.3133 -0.00375476 -4.21089 -0.0136858 -2.439 1.23856 -0.246887 0.420018 -0.0815958 -0.135478 -0.0815527 0.145715 22.7225 -5.38424 7.60603 -1.78109 -4.65671 -1.8185 2.56186 -34.3129 -0.12509 -11.8926 -0.227524 11.2051 -0.170115 -4.27642 -18.9665 27.5804 -6.54148 9.53093 9.7396 9.37672 -2.30986 13.9428 95.6268 -0.185531 -0.266618 -0.94218 1.99182 0.793087 -0.567086 -3.13287 0.045515 -0.928573 0.0890975 -0.542857 -11.5196 0.0242375 -3.2679 0.155963 -1.81018 39.8616 1.37161 13.7215 1.15224 7.94343 68.2383 -1.7389 22.8747 -0.852041 14.4049 -57.2957 2.78148 -18.0033 3.49753 -9.36887 -39.6762 0.375704 -12.2615 0.115677 0.728376 0.121474 -3.4349 -373.289 0.489462 -112.143 0.170416 3.29174 0.163197 -29.0319 -1264.84 -30.3247 -431.035 -10.096 -26.6347 -10.3357 -150.009 1753.34 -24.089 588.091 -10.3333 -9.02767 -7.93221 198.944 -446.647 -2283.26 0.197096 0.27952 1.06739 -2.04277 -1.64749 0.886936 3.32816 -0.0333746 1.14613 -0.126472 0.724083 12.077 -0.00473505 4.24531 -0.24144 2.7124 -45.1589 -0.340048 -15.5183 -0.0686122 -8.99266 -69.9838 0.368943 -24.5459 -0.0248571 -15.7307 119.021 -3.49686 37.4602 -3.53433 20.9546 42.1494 -0.272668 14.3739 -0.0814912 -1.04244 -0.0797063 5.00262 391.353 -0.0664951 135.269 -0.0108267 -5.13455 -0.00771431 48.2527 1432.93 8.67723 487.751 4.14329 4.01223 3.0151 169.433 -1798.19 0.476538 -621.738 1.64792 -6.13567 0.540643 -221.963 474.49 2414.14 -0.174125 -0.251308 -0.856982 1.91248 0.257986 -0.297606 -2.94026 0.0200741 -0.940796 0.053802 -0.520241 -10.8581 -0.0433877 -3.59216 0.157424 -1.99288 36.2571 1.16949 11.9335 1.5613 6.3666 65.5202 -4.57585 23.0191 -2.49861 14.7969 -18.6379 2.72921 -3.76632 3.70586 -0.933406 -37.2369 0.161434 -12.0928 0.0445003 0.431845 0.0520754 -3.83473 -351.854 -0.969495 -116.763 -0.296552 3.32775 -0.317331 -38.6925 -1150.47 -25.9307 -380.482 -8.68597 -35.0837 -8.76975 -124.91 1683.5 -72.9119 582.748 -25.5858 -37.4545 -25.1299 208.357 -419.188 -2146.22 0.0499851 0.04633 0.368687 -0.758699 0.204489 -0.101769 0.844048 0.0513499 0.214129 -0.076028 0.0644081 2.00175 0.199744 0.373266 -0.465555 -0.0132018 -15.5984 -0.181543 -5.34251 0.148928 -3.14624 -25.9924 1.16564 -8.81681 -0.378757 -5.04827 -14.7731 2.60903 -5.61359 0.681038 -3.68762 10.6894 0.435858 2.99913 0.159684 -0.635472 0.152392 0.623 64.8663 4.32104 15.2832 1.5082 -10.044 1.43615 0.82552 494.949 4.3529 168.1 1.3638 -2.26588 1.08969 58.1232 -667.861 17.7968 -225.784 6.01981 -8.60864 6.57725 -77.3467 120.334 536.608 0.0506102 0.0354143 0.451257 0.349864 -0.477517 -0.482456 0.854603 -0.236745 0.308197 0.113415 0.202069 1.53012 0.168654 0.612619 0.626662 0.46178 -19.0917 -5.65104 -6.31903 -0.081431 -4.0057 11.9861 13.2698 5.04535 11.1284 3.57058 34.4977 -5.11723 12.0778 2.56465 7.03652 10.8231 -1.99649 3.80824 -0.646887 0.96407 -0.667249 1.40534 49.5833 3.648 18.753 1.04087 13.5482 1.13423 7.75145 605.796 120.169 201.094 41.2238 2.80521 40.1058 66.4041 307.975 228.307 120.897 81.2146 191.603 74.194 52.0863 121.839 507.914 -0.0107208 -0.00988105 -0.0775252 0.159791 -0.0456761 0.0254817 -0.181031 -0.0459747 -0.0545692 -0.0116888 -0.0160849 -0.426924 -0.301628 -0.112294 -0.145142 -0.0089743 3.27992 0.024536 1.07092 -0.339124 0.584949 5.47431 -2.06101 2.07334 -0.383861 1.37344 3.29982 1.10887 0.989517 0.453327 0.577509 -2.29266 -0.388659 -0.716222 -0.127082 -0.100068 -0.122744 -0.208717 -13.8344 -6.51738 -3.96565 -2.14173 -3.13839 -2.13133 -0.898523 -104.075 -0.626807 -34.2373 -0.27097 6.9878 -0.308232 -11.1113 140.659 -34.8472 51.2599 -11.7333 -6.12875 -12.0406 19.8304 -25.8092 -114.919 0.445961 0.00775294 2.4799 1.45399 0.711969 -2.61041 7.53049 -0.0402528 2.34679 0.0754863 1.46633 0.334976 -0.0817804 -0.562504 0.225853 -0.589675 -104.919 2.68421 -35.0678 3.14842 -19.6354 49.8126 4.89048 16.7447 2.17424 9.63648 -51.4355 -1.34027 -17.9002 -0.605831 -11.9679 95.3698 -0.319233 30.442 -0.12464 0.694713 -0.111701 9.21749 10.8548 -1.76572 -10.9438 -0.525774 4.8814 -0.544572 -13.5673 3329.18 -53.3341 1112.34 -18.8173 -60.6519 -17.7586 372.679 1279.9 87.9311 430.094 34.0203 41.3081 29.0791 145.543 1073.61 3538.34 -0.370933 -0.00634703 -2.04527 -1.13349 -1.23516 2.49654 -6.26357 0.146461 -2.19115 0.0929063 -1.46754 -0.274232 0.123932 -0.632798 0.416909 -0.62526 86.5311 -0.791772 29.082 -2.11766 16.3787 -38.8324 -5.65475 -14.7586 -1.67715 -8.88732 89.2326 0.551979 28.8678 0.923963 17.6307 -79.3249 1.21942 -27.3399 0.420316 0.736678 0.406697 -9.6915 -8.88641 2.67651 -14.6595 0.879043 9.0047 0.935596 -12.6709 -2745.71 13.9057 -920.781 5.30112 39.89 5.08183 -310.639 -997.776 -100.106 -364.494 -38.1089 -31.8972 -32.96 -141.712 -892.985 -2942.74 -0.535075 0.0230121 -3.12281 -2.06975 0.419888 2.87017 -9.03526 0.0802678 -2.95079 0.00339894 -1.94418 0.994267 0.146352 0.222814 0.109597 0.0117383 132.119 -3.0764 44.3762 -3.84913 25.0763 -70.908 -6.92172 -23.8238 -2.39437 -13.1555 -30.3343 -2.21312 -9.02085 -2.82872 -3.85366 -114.427 0.652959 -37.6653 0.256682 -0.0401526 0.233063 -12.2538 32.219 3.16462 8.39938 1.07834 2.37435 1.07258 1.04258 -4192.26 60.7366 -1405.31 22.2986 73.9321 20.725 -473.943 -1821.94 -124.487 -612.028 -46.6903 -46.7999 -41.1494 -206.679 -1288.14 -4145.85 -0.0542735 -0.0364584 -0.484996 -0.39502 0.484167 0.537755 -0.916462 -0.217357 -0.332418 -0.256032 -0.186945 -1.57523 -0.608583 -0.59535 -0.667448 -0.333916 20.5191 -0.697561 6.91193 -2.06123 4.44053 -13.5331 -5.20481 -5.30303 -7.82208 -3.10253 -34.9781 9.85104 -12.4019 2.92274 -6.91172 -11.6065 -1.83765 -4.10003 -0.672919 -2.16866 -0.675713 -1.52292 -51.0451 -13.152 -18.5426 -4.62934 -14.4296 -4.70058 -7.22037 -651.089 14.0819 -218.677 3.54737 42.4394 4.2124 -73.9366 -347.725 -90.2863 -129.761 -33.0005 -135.093 -30.3439 -52.2721 -130.658 -539.999 -0.0162283 -0.0150733 -0.116659 0.234953 -0.0642817 0.038251 -0.27403 0.0607247 -0.103845 0.172598 -0.052287 -0.65126 -0.0615306 -0.279226 0.31527 -0.14402 4.93558 -0.54843 1.7255 -1.63119 1.07169 8.0493 -3.34351 2.98406 -1.97411 1.75087 4.64396 -1.39763 1.48778 -0.0504463 1.04376 -3.47045 0.511947 -1.26351 0.167587 1.45515 0.187666 -0.493167 -21.1039 -1.33119 -8.381 -0.391445 6.80644 -0.405122 -3.70217 -156.61 11.4393 -53.931 3.84879 34.2262 3.78592 -19.1426 206.822 -56.601 74.266 -19.5903 -33.159 -19.0447 28.2225 -39.068 -174.314 0.0284674 0.0264425 0.205686 -0.41406 0.112087 -0.0653014 0.4807 -0.0454049 0.18504 -0.0356818 0.0855491 1.14248 -0.300518 0.487015 -0.461423 0.216074 -8.70211 0.020709 -2.84943 -0.592681 -1.57361 -14.1854 -2.15019 -4.99491 -1.83922 -2.80647 -8.09762 1.03358 -2.73045 0.890843 -1.8034 6.08782 -0.382037 2.24072 -0.126007 -0.297598 -0.129004 0.893895 37.0219 -6.48875 14.6415 -2.14896 -9.96051 -2.26272 6.46323 276.125 -0.152131 91.008 -0.19378 13.031 -0.0116396 29.6497 -364.485 -38.0163 -126.359 -12.8017 -32.6625 -12.3042 -45.2998 68.5325 305.782 -0.699724 0.365247 -3.34911 -3.43382 -0.46373 3.24983 -11.8155 -0.140708 -3.99192 -0.219393 -2.45704 15.781 0.0777736 5.94417 0.0319362 4.07325 141.693 -4.25497 46.0055 -5.20381 25.7163 -117.64 -3.115 -39.9203 -1.78685 -24.1562 33.5017 -3.2671 11.9373 -0.841528 9.92766 -149.637 -1.22035 -50.3794 -0.427809 -1.94237 -0.438656 -17.1209 511.379 1.72693 185.328 0.580838 0.796169 0.635352 71.8809 -4496.05 85.3534 -1473.59 28.0611 102.046 26.4767 -474.42 -3022.69 -63.1811 -1022.16 -18.2809 -40.2062 -21.192 -349.657 -1684.52 -4389.33 -0.456549 0.197091 -2.0338 -1.85277 -1.92676 2.57853 -7.70927 -0.0399701 -2.80389 -0.17069 -1.83281 8.5156 -0.052161 2.43253 -0.191613 1.32589 86.0455 -1.25831 28.2133 -2.85415 15.7121 -63.4745 -4.27667 -21.2666 -3.47346 -13.1162 139.197 -0.149261 46.6694 0.765153 28.8482 -97.6339 -0.358578 -34.5536 -0.143059 -1.49988 -0.166367 -12.8592 275.946 -1.1016 83.2625 -0.346294 -4.08212 -0.372293 21.969 -2730.3 23.7908 -900.69 7.04233 55.4971 6.69676 -294.019 -1630.94 -78.5575 -546.844 -25.5668 -64.6778 -26.0369 -183.796 -1099.1 -2990.87 -0.508534 0.218156 -2.27257 -2.099 -1.79255 2.6824 -8.5871 -0.197151 -3.09329 -0.207767 -2.06141 9.4257 -0.228244 2.72386 0.0919364 1.32793 96.1475 -3.23333 31.0125 -4.49589 17.1841 -71.9102 -3.84107 -25.6528 -2.89186 -16.2446 129.501 0.22648 43.3832 0.386254 27.2383 -108.751 -1.68806 -38.2359 -0.597995 -1.81961 -0.614489 -14.1139 305.437 -4.90286 92.8385 -1.60401 2.04958 -1.69108 24.7111 -3050.84 65.2383 -995.58 21.1272 89.6535 20.3443 -317.405 -1847.69 -71.8002 -646.239 -23.5976 -55.4035 -24.0535 -234.543 -1224.25 -3335.67 0.261318 -0.0335815 0.947383 -0.44193 -1.44581 1.19192 4.41261 0.595075 1.73909 0.166797 1.14411 -1.45093 0.817602 -0.499924 -0.0896974 0.000602422 -40.0817 4.85932 -12.902 1.94503 -7.38229 -15.1402 -2.57376 -7.79767 3.93983 -5.14255 104.451 2.99976 33.3337 1.08141 16.753 55.8834 5.03629 20.9108 1.82354 1.44189 1.82014 8.5111 -47.0172 17.6585 -16.0329 6.1875 -1.94752 6.11842 -5.63086 1271.83 -101.477 414.476 -30.7184 -38.8721 -30.6392 131.504 -389.018 -45.3516 -177.115 -20.0064 66.2524 -13.228 -90.4824 629.098 1955.92 0.448959 -1.27376 1.27892 9.60176 10.6958 -8.46593 7.5811 0.448167 2.71945 0.45327 1.7593 -55.0343 0.0355455 -18.2833 -0.213228 -11.085 -54.1085 14.0521 -17.0221 11.9441 -9.13682 328.949 8.17847 109.541 0.375882 67.8153 -772.703 -0.558691 -254.345 -4.20572 -153.306 96.0108 3.80463 33.6598 1.24561 3.88473 1.34652 12.2982 -1783.37 0.60477 -593.462 0.397092 -4.97693 0.313713 -197.233 1716.91 -295.48 551.167 -103.553 -249.596 -96.0308 169.78 8452.15 167.56 2822.46 52.9566 33.2772 56.9919 944.411 1080.82 -384.992 -0.11048 -0.474186 -1.79152 0.540003 2.22813 1.28546 -1.86557 -0.350243 -0.56467 -0.164018 -0.0853693 -20.4878 -0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/dump_ld b/examples/PACKAGES/pod/Ta/dump_ld index 38ef4d6446..c0c396bbb2 100644 --- a/examples/PACKAGES/pod/Ta/dump_ld +++ b/examples/PACKAGES/pod/Ta/dump_ld @@ -6,20 +6,20 @@ ITEM: BOX BOUNDS pp pp pp 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] c_ld[62] c_ld[63] c_ld[64] c_ld[65] c_ld[66] c_ld[67] c_ld[68] c_ld[69] c_ld[70] c_ld[71] c_ld[72] c_ld[73] c_ld[74] c_ld[75] c_ld[76] c_ld[77] c_ld[78] c_ld[79] c_ld[80] c_ld[81] c_ld[82] c_ld[83] c_ld[84] c_ld[85] c_ld[86] c_ld[87] c_ld[88] c_ld[89] c_ld[90] c_ld[91] c_ld[92] c_ld[93] c_ld[94] c_ld[95] c_ld[96] c_ld[97] c_ld[98] c_ld[99] c_ld[100] c_ld[101] c_ld[102] c_ld[103] c_ld[104] c_ld[105] c_ld[106] c_ld[107] c_ld[108] c_ld[109] c_ld[110] c_ld[111] c_ld[112] c_ld[113] c_ld[114] c_ld[115] c_ld[116] c_ld[117] c_ld[118] c_ld[119] c_ld[120] c_ld[121] c_ld[122] -1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 -2 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 -3 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 -4 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9 -5 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 0.0452344 0.640195 0.0454229 34.845 5086.16 0.455953 1697.02 0.15729 4.05609 0.161461 566.761 -4567.27 -21.3086 -1531.43 -7.13475 -25.2762 -7.05036 -516.319 2981.75 44.8896 996.65 15.6495 32.0326 15.2019 334.014 2654.81 17065.3 4.1942 10.6338 -10.2592 8.89987 -17.452 5.72368 35.6791 0.0153672 11.9124 0.0731912 7.18855 229.349 0.0205601 76.5232 0.1829 45.9989 213.472 0.995953 71.5781 1.18139 43.3592 160.651 2.41856 53.6976 1.72585 32.3831 617.742 2.06367 206.376 1.98387 124.429 303.515 0.130725 101.336 0.0439927 0.622621 0.044176 33.8885 4946.55 0.443437 1650.44 0.152973 3.94475 0.157029 551.203 -4441.89 -20.7237 -1489.39 -6.9389 -24.5823 -6.85683 -502.146 2899.9 43.6574 969.292 15.2199 31.1533 14.7846 324.845 2581.93 16596.9 -6 4.50673 10.9356 -9.47393 9.54877 -18.1586 5.10538 40.0632 0.136767 13.4178 0.133502 8.13535 235.887 0.0958326 78.7369 0.17742 47.4151 177.044 1.95914 59.3807 1.50419 36.3874 179.853 1.55397 60.0841 2.18171 36.3246 650.409 0.307592 217.275 0.907229 130.862 356.147 1.21581 119.279 0.409523 1.18679 0.413083 40.1376 5088.22 2.06717 1698.4 0.702671 3.82705 0.692145 567.678 -3308.53 -36.6114 -1109.68 -11.6111 -28.1096 -12.1846 -374.403 3387.56 29.2693 1131.7 9.71345 41.0929 9.75169 378.914 3166.01 18641.1 4.3829 10.6351 -9.21362 9.2864 -17.6597 4.9651 38.9624 0.133009 13.0491 0.129834 7.91182 229.405 0.0931994 76.5735 0.172545 46.1123 172.18 1.90531 57.7492 1.46286 35.3876 174.911 1.51127 58.4332 2.12176 35.3265 632.538 0.299141 211.305 0.882302 127.267 346.361 1.1824 116.002 0.39827 1.15418 0.401733 39.0348 4948.42 2.01037 1651.74 0.683364 3.7219 0.673127 552.08 -3217.62 -35.6055 -1079.19 -11.292 -27.3372 -11.8498 -364.115 3294.48 28.4651 1100.6 9.44656 39.9638 9.48374 368.503 3079.02 18128.9 -7 4.45432 10.9846 -9.68605 9.05207 -18.5817 5.63187 39.1442 0.0934148 13.0864 0.148189 7.92204 238.052 0.0706752 79.4665 0.296013 47.7977 185.097 1.1399 62.0234 0.87225 38.104 161.659 0.831017 54.0089 0.99937 32.5378 681.202 3.99333 227.232 2.884 136.688 343.996 0.820922 115.002 0.278226 1.30227 0.276356 38.556 5158.95 1.53164 1722.16 0.514437 6.41505 0.50335 575.741 -3537.13 -21.783 -1185.24 -7.41091 -16.6684 -7.21183 -399.197 2887.05 14.841 964.536 4.8496 17.8476 5.00775 322.977 3023.01 18384.2 4.3336 10.6869 -9.42356 8.80676 -18.0781 5.47925 38.0834 0.0908833 12.7317 0.144173 7.70735 231.601 0.0687599 77.3129 0.287991 46.5024 180.081 1.109 60.3425 0.848612 37.0714 157.278 0.808496 52.5452 0.972287 31.656 662.741 3.88511 221.074 2.80584 132.984 334.674 0.798675 111.885 0.270686 1.26698 0.268866 37.5111 5019.14 1.49013 1675.49 0.500496 6.2412 0.489709 560.138 -3441.27 -21.1926 -1153.12 -7.21007 -16.2166 -7.01639 -388.379 2808.81 14.4388 938.396 4.71817 17.3639 4.87204 314.224 2941.09 17886 -8 4.34624 10.911 -10.2933 9.55694 -18.4598 5.79779 37.2527 0.0546847 12.5084 0.0864543 7.57785 234.778 0.143439 78.4261 0.182927 47.227 208.95 0.898015 70.3346 1.21582 42.7395 180.123 2.39002 60.2395 1.98934 36.401 672.022 0.388688 224.63 1.22807 135.558 319.303 0.468717 107.213 0.155655 0.741021 0.162707 36.263 5051.87 3.08646 1687.54 1.08034 3.93615 1.06058 564.923 -4241.6 -18.2293 -1427.76 -6.49291 -24.6807 -6.14031 -485.05 3394.83 45.0455 1135.35 15.0371 37.4937 15.1781 380.982 2736.83 17248.3 4.22502 10.6066 -10.0062 9.29038 -17.9449 5.63608 36.2137 0.0531595 12.1595 0.0840429 7.36649 228.23 0.139438 76.2387 0.177824 45.9097 203.122 0.872968 68.3728 1.18191 41.5474 175.099 2.32336 58.5593 1.93385 35.3858 653.278 0.377846 218.365 1.19382 131.777 310.397 0.455644 104.222 0.151313 0.720353 0.158169 35.2515 4910.96 3.00038 1640.48 1.05021 3.82636 1.031 549.166 -4123.3 -17.7209 -1387.94 -6.31181 -23.9923 -5.96904 -471.521 3300.14 43.7891 1103.69 14.6177 36.4479 14.7548 370.356 2660.49 16767.2 -9 4.40538 10.5898 -10.8079 9.96778 -17.2881 6.11061 38.2712 0.162506 12.8629 0.214595 7.86846 221.147 0.260034 73.9095 0.234692 44.4909 230.348 1.74814 76.9616 2.08091 46.5457 195.931 6.25936 66.9007 4.69967 41.2642 589.39 0.449804 197.909 0.84872 119.649 332.477 1.41175 111.745 0.50332 1.86426 0.524311 37.8644 4618.21 5.43028 1543.45 1.79042 4.90108 1.78573 517.153 -4909.42 -37.2582 -1640.29 -12.3309 -44.3505 -11.9858 -549.296 3851.3 123.037 1315.03 47.3641 92.3786 45.1867 459.935 2888.35 16690.1 4.28201 10.2932 -10.5052 9.68864 -16.804 5.93948 37.1994 0.157955 12.5027 0.208585 7.6481 214.954 0.252751 71.8396 0.22812 43.245 223.897 1.69919 74.8064 2.02264 45.2422 190.444 6.08407 65.0272 4.56806 40.1086 572.884 0.437208 192.367 0.824952 116.298 323.166 1.37222 108.615 0.489224 1.81206 0.509628 36.8041 4488.88 5.27821 1500.23 1.74028 4.76382 1.73572 502.67 -4771.93 -36.2148 -1594.35 -11.9856 -43.1085 -11.6501 -533.913 3743.44 119.591 1278.2 46.0376 89.7916 43.9212 447.055 2807.46 16222.7 -10 4.50594 10.8915 -9.55195 9.65284 -17.7806 5.04756 40.0455 0.0507701 13.4174 0.20445 8.12717 233.967 0.0234821 78.1422 0.367235 47.0078 179.956 0.479218 60.5411 0.973057 37.463 183.778 2.29185 61.5429 1.86998 37.4124 623.555 0.944803 208.61 1.82189 125.797 355.895 0.451208 119.244 0.1559 1.817 0.147449 40.1525 5026.01 0.504434 1678.63 0.171232 7.88882 0.171573 561.717 -3390.32 -9.02832 -1140.58 -3.15841 -18.3321 -3.08051 -387.206 3498.89 43.6338 1171.7 14.7433 35.602 14.6093 394.149 3162.93 18479.5 4.38132 10.5902 -9.28777 9.38586 -17.2888 4.90796 38.9379 0.0493659 13.0463 0.198795 7.90239 227.496 0.0228326 75.9809 0.357078 45.7076 174.979 0.465963 58.8666 0.946144 36.4268 178.695 2.22846 59.8408 1.81826 36.3776 606.309 0.918671 202.84 1.7715 122.317 346.052 0.438728 115.946 0.151588 1.76674 0.143371 39.0419 4887 0.490483 1632.2 0.166496 7.67063 0.166828 546.181 -3296.55 -8.77862 -1109.03 -3.07105 -17.8251 -2.99531 -376.497 3402.12 42.427 1139.29 14.3355 34.6173 14.2053 383.248 3075.45 17968.4 -11 4.48993 10.6274 -10.4336 9.72103 -16.8017 5.88229 39.7606 0.201311 13.3626 0.299864 8.1616 222.754 0.129822 74.4558 0.244233 44.8101 214.706 1.35096 71.8596 1.5182 43.9076 186.379 6.17036 63.2283 4.76521 38.8782 556.775 3.72796 186.489 2.70096 112.357 352.101 1.78271 118.333 0.623308 2.65545 0.653349 40.0878 4669.03 2.72112 1560.62 0.87729 5.11923 0.892669 523.099 -4418.27 -27.8003 -1478.75 -9.0183 -31.242 -9.25826 -496.97 3573.41 118.303 1212.26 43.6248 91.3624 42.7357 418.48 3118.03 17468.4 4.36557 10.333 -10.1446 9.45178 -16.3363 5.71936 38.6594 0.195735 12.9925 0.291558 7.93554 216.585 0.126226 72.3935 0.237468 43.569 208.759 1.31354 69.8692 1.47615 42.6915 181.217 5.99945 61.477 4.63322 37.8014 541.353 3.6247 181.324 2.62615 109.245 342.348 1.73333 115.055 0.606044 2.5819 0.635253 38.9775 4539.71 2.64575 1517.4 0.852991 4.97744 0.867944 508.61 -4295.9 -27.0303 -1437.79 -8.76852 -30.3766 -9.00183 -483.205 3474.44 115.026 1178.69 42.4165 88.8319 41.5521 406.889 3031.67 16984.6 -12 4.36435 10.5657 -11.097 9.70071 -16.9706 6.33232 37.5651 0.181445 12.6505 0.232098 7.68793 220.163 0.20302 73.4941 0.222712 44.1619 242.862 1.85276 81.4947 1.64056 49.4398 185.589 5.81627 62.5969 3.98205 38.793 567.989 0.712967 189.89 0.901367 114.295 323.333 1.56174 108.886 0.585446 1.99773 0.585194 37.0504 4587.65 4.23042 1531.43 1.35376 4.64075 1.39319 511.965 -5315.11 -40.5482 -1783.54 -13.0846 -35.904 -12.7984 -602.52 3550.59 111.274 1197.57 42.3179 76.1825 40.3847 408.882 2783.01 16310.8 4.24291 10.2717 -10.7883 9.43077 -16.4984 6.15611 36.5198 0.176396 12.2985 0.225639 7.47401 214.037 0.197371 71.4491 0.216514 42.933 236.104 1.80121 79.227 1.5949 48.0641 180.425 5.65442 60.855 3.87125 37.7135 552.185 0.693128 184.606 0.876285 111.114 314.335 1.51828 105.856 0.569155 1.94214 0.568911 36.0194 4459.99 4.1127 1488.82 1.31609 4.51161 1.35442 497.719 -5167.21 -39.4199 -1733.91 -12.7205 -34.905 -12.4422 -585.754 3451.79 108.177 1164.25 41.1403 74.0627 39.261 397.504 2705.57 15856.9 -13 4.18953 10.8855 -11.2192 9.15184 -17.8149 6.25476 34.6207 0.00843489 11.5528 0.0909255 6.96027 233.722 0.0304736 77.9326 0.265742 46.8415 248.274 0.623702 82.8497 0.916373 49.8288 165.205 2.3438 55.2091 2.34557 33.4253 625.997 0.910981 209.24 2.01355 126.169 286.093 0.0697028 95.4678 0.0232267 0.751374 0.0254634 31.8916 5018.25 0.654299 1673.29 0.217953 5.70575 0.218572 558.126 -5494.13 -13.8021 -1833.41 -4.57662 -20.2787 -4.49197 -612.483 2982.21 42.3092 996.61 14.3101 42.3411 13.9083 333.873 2364.16 15960.3 4.0741 10.5856 -10.9101 8.89971 -17.3241 6.08243 33.6669 0.00820251 11.2345 0.0884204 6.76851 227.283 0.029634 75.7855 0.25842 45.551 241.434 0.606519 80.5671 0.891127 48.456 160.653 2.27923 53.6881 2.28095 32.5044 608.751 0.885883 203.475 1.95807 122.693 278.211 0.0677825 92.8376 0.0225868 0.730674 0.0247619 31.013 4880 0.636273 1627.19 0.211949 5.54855 0.21255 542.75 -5342.76 -13.4219 -1782.9 -4.45053 -19.72 -4.36821 -595.609 2900.04 41.1436 969.152 13.9159 41.1746 13.5252 324.675 2299.03 15520.6 -14 4.57356 10.7526 -9.62434 9.69339 -17.3237 5.25309 41.2578 0.118266 13.8678 0.190184 8.4135 228.044 0.180516 76.0652 0.214891 45.7199 182.7 1.22842 61.7222 1.30971 38.4243 185.331 3.22513 62.4404 2.35149 38.4129 591.943 0.0798249 197.474 0.901321 118.635 372.183 1.06687 125.101 0.353407 1.71563 0.369352 42.4078 4836.46 3.82845 1613.22 1.30313 4.5575 1.30106 538.448 -3468.21 -23.3193 -1171.68 -7.87895 -24.8624 -7.88383 -400.804 3543.39 61.6623 1193.82 21.9927 44.9589 21.3929 406.677 3357.44 18557.6 4.44736 10.4559 -9.35877 9.42591 -16.8457 5.10814 40.1193 0.115003 13.4852 0.184936 8.18134 221.752 0.175535 73.9663 0.208962 44.4583 177.659 1.19453 60.019 1.27357 37.3641 180.217 3.13614 60.7175 2.28661 37.353 575.61 0.0776223 192.025 0.876451 115.362 361.913 1.03743 121.649 0.343655 1.66829 0.359161 41.2376 4703.01 3.72281 1568.71 1.26718 4.43174 1.26516 523.591 -3372.51 -22.6758 -1139.35 -7.66154 -24.1764 -7.66629 -389.744 3445.62 59.9608 1160.88 21.3859 43.7183 20.8026 395.455 3264.79 18045.5 -15 4.45001 10.6647 -10.3214 10.4179 -16.5376 4.96853 39.0457 0.209616 13.0697 0.314628 7.92922 224.259 0.00122903 74.9852 0.212134 45.0974 210.051 1.60376 70.198 1.64888 42.7542 213.999 3.54524 72.3963 2.94257 44.8223 539.256 0.533153 182.151 1.35647 110.275 342.598 1.83923 114.678 0.630492 2.76064 0.643968 38.5493 4715.73 0.0258441 1576.8 0.0084369 4.46077 0.0100225 528.842 -4274.75 -32.6382 -1428.6 -11.3958 -33.5564 -10.9202 -478.701 4395.84 72.8243 1487.12 28.0366 60.4446 26.4561 510.631 3006.06 17265.3 4.32428 10.3634 -10.0297 10.1235 -16.0703 4.82814 37.9424 0.203693 12.7005 0.305738 7.70517 217.922 0.0011943 72.8664 0.20614 43.8232 204.115 1.55844 68.2145 1.60229 41.5462 207.952 3.44506 70.3507 2.85942 43.5558 524.018 0.518088 177.004 1.31814 107.159 332.918 1.78727 111.437 0.612677 2.68263 0.625772 37.46 4582.49 0.0251139 1532.24 0.0081985 4.33473 0.00973933 513.899 -4153.97 -31.7159 -1388.24 -11.0738 -32.6082 -10.6116 -465.175 4271.63 70.7665 1445.1 27.2444 58.7367 25.7086 496.203 2921.12 16777.4 -16 4.27948 10.95 -10.7222 8.68245 -18.3091 6.44809 36.1316 0.0234372 12.0796 0.0652203 7.31654 236.554 0.0649123 78.9837 0.147443 47.5933 226.817 0.704649 75.7309 1.21605 45.8433 148.727 1.44989 49.9423 1.41678 30.2789 661.359 0.386736 220.952 0.914192 133.334 305.059 0.19788 101.988 0.0672921 0.550654 0.0702479 34.198 5110.31 1.40231 1706.3 0.470246 3.18524 0.483568 570.692 -4798.07 -14.9061 -1602.01 -5.03752 -25.7242 -4.89161 -535.779 2547.64 24.836 855.492 8.69962 24.2689 8.10366 289.245 2575.61 16862.5 4.16351 10.6532 -10.4317 8.44716 -17.8129 6.27335 35.1525 0.0228021 11.7522 0.0634529 7.11827 230.143 0.0631532 76.8433 0.143448 46.3036 220.671 0.685554 73.6787 1.18309 44.601 144.697 1.4106 48.5889 1.37839 29.4584 643.437 0.376256 214.965 0.889419 129.721 296.792 0.192517 99.224 0.0654686 0.535732 0.0683443 33.2713 4971.82 1.36431 1660.06 0.457503 3.09892 0.470464 555.227 -4668.05 -14.5021 -1558.59 -4.90101 -25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5 +ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] +1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 +2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 6.82082 75.558 1130.38 3.7543 377.735 2.60159 227.282 708.186 3.76996 238.087 1.31154 5.3991 1.36466 80.6997 9277.1 8.79038 3099.12 2.94312 10.508 2.91447 1037.51 -8047.16 -80.6115 -2687.36 -27.0391 -70.2548 -26.5647 -899.108 6874.29 175.051 2319.75 62.547 129.692 61.9564 792.829 6312.43 35078.4 +3 9.07817 21.5767 -17.7163 19.2161 -36.0833 9.50274 82.4132 0.378989 27.5003 0.296424 16.6666 465.554 0.148808 155.274 0.252925 93.388 313.868 5.45895 104.871 3.39856 64.9239 369.258 3.88638 123.48 4.33286 74.3833 1302.01 3.80092 434.858 2.47532 261.553 748.161 3.44052 249.653 1.11069 2.69099 1.14623 83.3946 10045.1 3.21079 3350.3 1.0439 5.45729 1.08425 1118.05 -5560.59 -96.7124 -1857.94 -33.3145 -60.21 -32.7292 -622.219 7095.69 74.681 2372.8 25.9121 83.2605 25.3364 796.021 6791.94 38367.8 +4 8.34989 21.4804 -21.702 18.1332 -34.3754 11.7956 69.7207 0.0379915 23.2734 0.21755 14.0452 461.406 0.0584731 153.974 0.577297 92.6135 470.976 1.09499 157.518 1.51571 95.1392 328.812 2.42867 110.719 2.29965 67.8179 1181.67 0.986426 396.217 2.00442 239.881 582.16 0.317225 194.331 0.103269 1.81652 0.100326 64.9608 9911.18 1.25602 3307.43 0.411565 12.4006 0.429819 1104.96 -10221.1 -23.7634 -3418.45 -8.39113 -32.894 -7.85833 -1147 5962.42 44.0395 2007.7 15.9211 41.7 14.764 682.645 4860.97 32169.5 +5 8.50678 21.5678 -20.8079 18.0509 -35.3966 11.6089 72.3653 0.0311681 24.161 0.148448 14.58 465.171 0.0417005 155.206 0.370962 93.2962 432.968 2.02002 145.177 2.39613 87.9422 325.836 4.90539 108.911 3.50042 65.6802 1252.92 4.18559 418.577 4.02373 252.37 615.596 0.26514 205.532 0.0892271 1.26282 0.0895989 68.7335 10032.7 0.899389 3347.46 0.310263 8.00083 0.31849 1117.96 -9009.16 -42.0323 -3020.82 -14.0737 -49.8585 -13.9072 -1018.46 5881.65 88.547 1965.94 30.8695 63.1859 29.9864 658.859 5236.74 33662.2 +6 8.88963 21.5706 -18.6875 18.8352 -35.8183 10.0705 79.0255 0.269777 26.4669 0.263336 16.0472 465.292 0.189032 155.31 0.349965 93.5274 349.224 3.86444 117.13 2.96705 71.775 354.764 3.06524 118.517 4.30347 71.651 1282.95 0.606733 428.58 1.78953 258.129 702.508 2.39821 235.281 0.807793 2.34096 0.814815 79.1724 10036.6 4.07754 3350.14 1.38604 7.54895 1.36527 1119.76 -6526.15 -72.2169 -2188.87 -22.9031 -55.4468 -24.0344 -738.518 6682.04 57.7343 2232.3 19.16 81.0567 19.2354 747.416 6245.04 36770 +7 8.78792 21.6715 -19.1096 17.8588 -36.6598 11.1111 77.2276 0.184298 25.8181 0.292361 15.6294 469.653 0.139435 156.779 0.584005 94.3001 365.177 2.2489 122.366 1.72086 75.1754 318.938 1.63951 106.554 1.97166 64.1938 1343.94 7.87845 448.306 5.68984 269.672 678.67 1.6196 226.887 0.548912 2.56925 0.545222 76.0671 10178.1 3.02177 3397.64 1.01493 12.6562 0.993059 1135.88 -6978.4 -42.9756 -2338.37 -14.621 -32.885 -14.2282 -787.576 5695.85 29.2798 1902.93 9.56777 35.2115 9.87979 637.202 5964.1 36270.2 +8 8.57126 21.5176 -20.2996 18.8473 -36.4047 11.4339 73.4664 0.107844 24.6679 0.170497 14.9443 463.008 0.282877 154.665 0.360751 93.1367 412.073 1.77098 138.707 2.39774 84.2869 355.221 4.71338 118.799 3.92319 71.7868 1325.3 0.766534 442.995 2.42188 267.336 629.7 0.924361 211.435 0.306968 1.46137 0.320876 71.5145 9962.83 6.08684 3328.02 2.13055 7.7625 2.09158 1114.09 -8364.9 -35.9502 -2815.7 -12.8047 -48.6731 -12.1094 -956.571 6694.97 88.8345 2239.04 29.6548 73.9416 29.9329 751.337 5397.32 34015.5 +9 8.68738 20.883 -21.313 19.6564 -34.0921 12.0501 75.4706 0.320461 25.3656 0.423179 15.5166 436.1 0.512785 145.749 0.462811 87.7359 454.245 3.44733 151.768 4.10355 91.7879 386.375 12.3434 131.928 9.26773 81.3727 1162.27 0.887012 390.276 1.67367 235.948 655.642 2.78397 220.36 0.992544 3.67632 1.03394 74.6685 9107.09 10.7085 3043.68 3.5307 9.6649 3.52145 1019.82 -9681.35 -73.4731 -3234.64 -24.3165 -87.4591 -23.6358 -1083.21 7594.74 242.628 2593.23 93.4017 182.17 89.1079 906.989 5695.81 32912.8 +10 8.88726 21.4817 -18.8397 19.0387 -35.0694 9.95552 78.9835 0.100136 26.4637 0.403244 16.0296 461.463 0.0463147 154.123 0.724312 92.7154 354.935 0.945181 119.408 1.9192 73.8898 362.472 4.52031 121.384 3.68824 73.79 1229.86 1.86347 411.451 3.59339 248.114 701.947 0.889936 235.19 0.307487 3.58374 0.29082 79.1944 9913.01 0.994917 3310.82 0.337729 15.5595 0.3384 1107.9 -6686.88 -17.8069 -2249.61 -6.22946 -36.1572 -6.07581 -763.702 6901 86.0608 2310.99 29.0788 70.2192 28.8146 777.397 6238.39 36448 +11 8.85551 20.9604 -20.5783 19.1728 -33.138 11.6017 78.42 0.397046 26.3551 0.591422 16.0971 439.339 0.256048 146.849 0.481701 88.379 423.465 2.66449 141.729 2.99435 86.5991 367.596 12.1698 124.705 9.39843 76.6795 1098.13 7.35266 367.813 5.3271 221.601 694.449 3.51604 233.388 1.22935 5.23734 1.2886 79.0654 9208.73 5.36687 3078.02 1.73028 10.0967 1.76061 1031.71 -8714.17 -54.8306 -2916.53 -17.7868 -61.6186 -18.2601 -980.175 7047.85 233.329 2390.95 86.0413 180.194 84.2878 825.369 6149.7 34453 +12 8.60726 20.8375 -21.8853 19.1315 -33.469 12.4884 74.0849 0.357841 24.9489 0.457737 15.1619 434.2 0.40039 144.943 0.439226 87.0949 478.966 3.65397 160.722 3.23546 97.504 366.014 11.4707 123.452 7.8533 76.5065 1120.17 1.40609 374.496 1.77765 225.409 637.668 3.08003 214.742 1.1546 3.93986 1.15411 73.0698 9047.64 8.34312 3020.25 2.66986 9.15236 2.74761 1009.68 -10482.3 -79.9682 -3517.44 -25.805 -70.809 -25.2406 -1188.27 7002.38 219.451 2361.82 83.4582 150.245 79.6457 806.386 5488.57 32167.7 +13 8.26363 21.471 -22.1293 18.0515 -35.139 12.3372 68.2876 0.0166374 22.7873 0.179346 13.7288 461.005 0.0601076 153.718 0.524162 92.3926 489.707 1.23022 163.417 1.8075 98.2847 325.858 4.62303 108.897 4.62651 65.9297 1234.75 1.79686 412.715 3.97162 248.863 564.303 0.137485 188.305 0.0458134 1.48205 0.0502254 62.9046 9898.25 1.29057 3300.49 0.429902 11.2543 0.431122 1100.88 -10836.9 -27.224 -3616.31 -9.02716 -39.9988 -8.86018 -1208.09 5882.25 83.4528 1965.76 28.226 83.5157 27.4335 658.548 4663.19 31480.9 +14 9.02092 21.2084 -18.9831 19.1193 -34.1695 10.3612 81.3771 0.233268 27.353 0.37512 16.5948 449.796 0.35605 150.032 0.423853 90.1782 360.358 2.42295 121.741 2.58328 75.7884 365.548 6.36127 123.158 4.6381 75.7658 1167.55 0.157447 389.499 1.77777 233.997 734.097 2.1043 246.749 0.697062 3.38393 0.728513 83.6454 9539.46 7.55126 3181.93 2.57031 8.98924 2.56622 1062.04 -6840.72 -45.9951 -2311.03 -15.5405 -49.0388 -15.5501 -790.548 6989.02 121.623 2354.69 43.3786 88.6773 42.1955 802.132 6622.23 36603.1 +15 8.77429 21.0281 -20.3511 20.5414 -32.6079 9.79667 76.9882 0.41331 25.7702 0.620366 15.6344 442.181 0.00242333 147.852 0.418274 88.9206 414.166 3.1622 138.413 3.25116 84.3004 421.951 6.9903 142.747 5.80199 88.3782 1063.27 1.05124 359.156 2.6746 217.434 675.516 3.6265 226.115 1.24317 5.44327 1.26974 76.0093 9298.22 0.050958 3109.04 0.0166354 8.7955 0.0197619 1042.74 -8428.72 -64.3541 -2816.84 -22.4697 -66.1646 -21.5318 -943.876 8667.47 143.591 2932.23 55.2809 119.181 52.1648 1006.83 5927.18 34042.7 +16 8.44299 21.6032 -21.1539 17.1296 -36.122 12.7214 71.2841 0.0462392 23.8318 0.128673 14.4348 466.697 0.128065 155.827 0.290891 93.8969 447.488 1.3902 149.41 2.39914 90.4443 293.424 2.86048 98.5312 2.79516 59.7374 1304.8 0.762991 435.917 1.80361 263.055 601.851 0.390397 201.212 0.132761 1.08639 0.138592 67.4693 10082.1 2.76662 3366.36 0.92775 6.28416 0.954031 1125.92 -9466.13 -29.4082 -3160.6 -9.93853 -50.7512 -9.65067 -1057.04 5026.23 48.999 1687.8 17.1635 47.8801 15.9877 570.651 5081.42 33268.1 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat index 4b9223da3a..52afa49001 100644 --- a/examples/PACKAGES/pod/Ta/pod.gdd.dat +++ b/examples/PACKAGES/pod/Ta/pod.gdd.dat @@ -1,53 +1,53 @@ # Time-averaged data for fix gdd # TimeStep Number-of-rows -# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] +# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] 0 49 -1 16 70.7277 173.124 -163.439 152.639 -283.013 90.2585 617.106 1.79668 206.729 2.75743 125.362 3695.41 1.65196 1233.77 3.62193 742.305 3306.37 21.626 1107.51 22.1754 675.165 2877.11 47.8854 967.859 40.2821 590.662 9886.1 19.7751 3307.56 23.2977 1993.84 5388.08 15.8516 1805.04 5.45334 24.1971 5.58303 607.723 78894.8 35.0395 26340 11.6985 77.2638 11.7357 8807.88 -67155.2 -430.17 -22492.8 -144.816 -445.508 -142.368 -7569.1 54324.3 912.697 18277.4 329.673 766.397 320.538 6207.78 47076.9 281067 68.7747 168.344 -158.925 148.422 -275.2 87.7664 600.065 1.74692 201.021 2.68107 121.901 3593.39 1.60624 1199.71 3.52188 721.812 3215.04 21.0285 1076.92 21.5622 656.515 2797.6 46.558 941.114 39.1665 574.338 9613.26 19.231 3216.28 22.6552 1938.81 5239.29 15.4127 1755.19 5.30229 23.527 5.42837 590.941 76716.9 34.0698 25612.9 11.3748 75.1298 11.411 8564.74 -65299.9 -418.28 -21871.4 -140.813 -433.187 -138.434 -7359.98 52822.6 887.39 17772.2 320.528 745.166 311.647 6036.16 45777 273307 -2 0 -0.868675 0.599888 -2.90105 -7.20136 -5.12272 5.27625 -16.3404 -1.59346 -6.43223 -0.766075 -4.41914 26.1896 -1.13751 5.60943 -1.19171 1.00516 81.7413 -10.8687 22.9687 -5.50146 12.76 -276.161 22.9666 -99.6452 7.91947 -64.0875 361.737 -16.9919 114.925 -14.1191 61.5962 -229.445 -14.6731 -85.2317 -4.9257 -7.43373 -4.98612 -34.319 856.495 -24.1774 219.062 -8.53902 -24.9057 -8.72887 28.5786 -1439.01 174.012 -399.418 59.4653 87.3704 59.6 -82.3658 -7945.32 407.18 -2801.12 131.966 119.963 127.452 -1039.47 -2851.85 -5572.26 -0.843588 0.586556 -2.82063 -7.0012 -4.98837 5.13003 -15.8786 -1.54988 -6.25118 -0.745365 -4.29507 25.553 -1.10616 5.48333 -1.15901 0.994914 79.4244 -10.5712 22.3144 -5.35036 12.3964 -268.526 22.3266 -96.8919 7.69866 -62.3195 352.109 -16.5278 111.873 -13.7317 59.9688 -223.008 -14.2717 -82.8454 -4.79107 -7.23229 -4.84981 -33.361 835.065 -23.511 213.751 -8.30341 -24.2222 -8.48811 28.0344 -1396.96 169.264 -387.615 57.8383 84.9814 57.9713 -79.8311 -7726.07 395.814 -2723.84 128.268 116.602 123.886 -1010.8 -2772.14 -5410.84 -3 0 -0.664129 1.83247 -0.325192 -9.0165 -10.5228 5.55303 -11.3596 -0.677332 -3.7628 -1.6063 -2.11452 79.9996 0.811548 26.8793 -0.66575 16.5484 23.2835 -13.8895 6.96322 -15.0333 3.78103 -340.439 -32.7659 -112.626 -20.26 -68.9943 748.727 -3.37269 245.719 -3.17252 148.373 -147.213 -6.10653 -48.9283 -2.00903 -14.4319 -2.24214 -16.1049 2596.04 17.7173 870.44 5.78559 -13.3798 5.82253 293.464 -998.841 278.532 -317.895 95.1586 297.41 88.0867 -93.3039 -9665.09 -651.785 -3212.81 -210.529 -417.203 -219.21 -1063 -1700.24 1121.99 -0.606046 1.87956 -0.405045 -8.6814 -10.3944 5.44804 -10.6982 -0.657664 -3.54244 -1.5607 -1.98554 79.8911 0.790163 26.8384 -0.645584 16.5138 24.3834 -13.4933 7.3551 -14.605 4.03241 -329.403 -31.8423 -108.967 -19.6813 -66.7557 733.847 -3.27669 240.872 -3.07779 145.443 -140.103 -5.92942 -46.5577 -1.95063 -14.0225 -2.1773 -15.3173 2569.53 17.2501 861.487 5.63337 -12.9721 5.66919 290.405 -1005.57 270.594 -320.619 92.4467 288.942 85.5725 -94.6044 -9367.1 -633.427 -3113.65 -204.592 -405.315 -213.034 -1030.11 -1626.62 1251.82 -4 0 0.62461 -1.06131 1.26358 7.81385 5.80491 -5.5232 11.0579 0.754943 4.31978 0.514041 3.07059 -46.3021 -0.832423 -14.7072 0.216807 -7.4849 -53.1451 6.44185 -11.223 4.20056 -5.58781 302.456 1.46723 105.286 8.99502 68.2125 -406.882 14.4242 -127.106 9.87564 -72.229 147.69 6.71087 54.9478 2.48175 4.79226 2.38854 22.1169 -1500.78 -17.9293 -485.091 -6.04633 4.12078 -6.03139 -151.614 1673.42 -128.281 429.407 -37.2636 -73.5569 -40.2964 57.9052 8781.77 76.1352 3023.68 19.515 214.895 25.7603 1071.83 1754.97 1231.2 0.582567 -1.09156 1.2816 7.54292 5.74366 -5.39858 10.5321 0.733079 4.12654 0.4989 2.94091 -46.2965 -0.810299 -14.726 0.209842 -7.53392 -52.6828 6.25209 -11.2515 4.07394 -5.64015 293.016 1.40954 102.013 8.73038 66.1069 -399.171 14.0221 -124.776 9.59642 -70.9451 141.652 6.51661 52.7731 2.41004 4.65157 2.31944 21.2844 -1486.55 -17.4525 -480.781 -5.88568 3.98613 -5.87099 -150.464 1646.32 -124.505 423.983 -36.1578 -71.3189 -39.1079 58.4937 8517.88 73.6918 2932.99 18.8592 208.639 24.9299 1039.79 1689.09 1096.38 -5 0 -1.01951 3.33876 3.18949 -5.38157 -14.026 -0.325905 -18.3736 -1.23197 -7.24667 -1.78442 -5.31593 141.047 -1.42041 45.2052 -0.816533 25.8762 -136.679 3.85383 -45.0719 0.120115 -27.0135 -198.761 -22.2184 -70.7025 -23.5727 -49.3163 962.462 1.5706 315.817 -5.45619 188.563 -248.691 -11.5255 -93.0662 -4.2914 -16.5204 -4.56197 -37.771 4462.36 -28.7585 1450.11 -9.46481 -15.7848 -9.51666 458.45 4384.54 -68.6409 1453.02 -28.5761 13.8798 -24.4667 478.386 -5508.84 -466.603 -1924.9 -172.249 -478.847 -170.845 -701.847 -2991.51 2954.27 -0.97852 3.27777 3.07064 -5.20674 -13.6888 -0.298925 -17.7542 -1.19746 -7.00899 -1.73447 -5.14641 137.814 -1.38066 44.1777 -0.793201 25.2945 -132.262 3.75295 -43.6126 0.120948 -26.1372 -192.808 -21.5929 -68.5945 -22.9127 -47.8583 937.598 1.53513 307.668 -5.29935 183.701 -240.845 -11.2029 -90.168 -4.1713 -16.0582 -4.43439 -36.6173 4353.17 -27.9533 1414.75 -9.19979 -15.3323 -9.25026 447.354 4250 -66.8585 1408.4 -27.8228 13.4107 -23.8275 463.672 -5348.55 -453.495 -1869.01 -167.415 -465.457 -166.05 -681.544 -2900.34 2922.9 -6 0 1.55741 -3.57832 0.22272 10.8022 12.3737 -4.58554 27.9402 2.97192 10.3454 3.23154 6.72161 -151.715 2.73202 -49.3447 4.25862 -29.3075 1.34011 19.3984 1.39808 13.6047 -0.626035 411.509 19.5799 135.229 24.8461 86.1065 -842.591 9.67328 -274.578 13.4406 -164.261 377.021 27.1718 135.114 9.75003 29.4964 9.9149 51.3797 -4808.19 56.5879 -1577.85 18.5812 89.0219 18.5595 -509.166 -341.596 -366.274 -134.465 -126.69 -257.493 -122.891 -57.5829 11776.5 460.488 3899.67 165.732 540.994 162.276 1281.3 4523.94 400.514 1.48379 -3.55281 0.286068 10.438 12.1495 -4.49673 26.8981 2.88868 9.96894 3.14059 6.48092 -149.076 2.65542 -48.4999 4.13927 -28.8098 -0.0934058 18.8516 0.892724 13.2193 -0.893637 398.89 19.0127 131.074 24.1395 83.4696 -823.32 9.39329 -268.332 13.0588 -160.529 364.218 26.411 130.58 9.4772 28.6666 9.63735 49.6897 -4708.25 55.001 -1545.24 18.0601 86.5269 18.039 -498.77 -304.045 -355.934 -121.354 -123.114 -250.185 -119.422 -52.8435 11427.4 447.265 3783.94 160.978 525.663 157.618 1243.19 4377.86 268.448 -7 0 -0.263223 2.07819 5.86453 6.03726 2.20226 -12.6246 -4.47964 -0.672036 -1.80218 -0.890983 -1.72133 86.6006 -0.750988 28.5314 0.209832 16.4581 -218.668 11.5492 -72.3104 10.331 -40.1839 231.656 -4.2726 66.4385 2.27926 35.9462 -153.432 -24.5677 -63.6832 -17.0742 -45.1142 -56.5667 -6.15004 -21.8385 -2.66139 -8.31184 -2.86447 -9.25863 2712.91 -14.5836 898.621 -4.00123 5.99246 -4.05689 296.233 6098.91 -205.733 2025.47 -69.5878 -187.939 -67.5179 669.003 6679.14 -49.1716 2025.91 -55.247 71.5363 -46.0699 534.476 -631.558 5272.73 -0.268332 1.99028 5.73273 5.84258 2.18965 -12.2916 -4.46223 -0.654087 -1.78807 -0.867047 -1.69538 83.5621 -0.73053 27.5276 0.203606 15.8736 -213.261 11.2215 -70.5235 10.0394 -39.2016 224.714 -4.163 64.4213 2.20896 34.8408 -150.812 -23.8926 -62.4642 -16.6051 -44.1921 -55.9171 -5.98546 -21.5415 -2.58971 -8.08806 -2.7872 -9.10621 2624.28 -14.1868 869.229 -3.89275 5.81789 -3.94688 286.524 5943.71 -199.872 1973.93 -67.6054 -182.619 -65.5937 651.989 6484.05 -47.9789 1966.4 -53.7767 69.4176 -44.854 518.513 -621.946 5079.36 -8 0 1.41118 -2.48066 2.57149 14.6607 15.3811 -10.2506 25.7809 2.07937 9.6008 2.22291 6.20903 -107.505 0.156564 -33.6346 1.8907 -19.0696 -75.6614 22.5727 -22.4945 19.0935 -13.5152 559.733 30.4826 187.168 22.0703 117.097 -1088.27 9.46122 -357.822 9.10126 -212.974 354.301 19.2146 127.156 6.34622 20.4646 6.71637 48.4134 -3472.21 2.78817 -1110.77 1.04821 39.4183 1.51693 -339.191 1453.21 -409.16 432.917 -141.476 -354.849 -135.446 109.434 16048 655.011 5371.41 213.013 490.723 214.277 1805.79 4326.01 3224.58 1.33259 -2.50765 2.58096 14.1742 15.1172 -10.0127 24.7135 2.0207 9.21692 2.16033 5.96559 -106.602 0.15125 -33.3947 1.83716 -18.9575 -75.0398 21.9324 -22.3635 18.5539 -13.4443 542.769 29.6248 181.495 21.4431 113.559 -1064.08 9.18811 -349.9 8.84131 -208.272 341.328 18.6729 122.58 6.16725 19.8888 6.52712 46.7199 -3421.01 2.68991 -1095 1.01219 38.3012 1.46788 -334.799 1439.85 -397.552 429.904 -137.464 -344.824 -131.602 109.404 15577 636.628 5213.77 207.03 476.844 208.259 1752.79 4177.94 2969.2 -9 0 0.323487 0.00433875 1.46494 2.17471 -1.07703 -0.56732 5.78844 0.726825 2.24061 -0.00524071 1.78548 0.0700916 0.6355 0.782268 1.23126 1.6564 -49.5887 6.17926 -13.4195 0.916791 -7.37079 82.1254 -33.5578 34.1123 -10.1139 21.4486 72.4042 9.04537 27.0012 8.68978 18.6805 77.6306 6.41871 28.5993 2.27391 -0.204599 2.15466 11.4057 -2.83572 13.601 15.5329 4.63912 26.2187 4.76277 16.1844 1224.28 -112.981 349.502 -42.8888 -12.3311 -41.5327 77.2736 2317.48 -633.207 898.961 -228.081 -183.102 -210.842 387.553 925.748 2876.07 0.317121 0.0102661 1.41921 2.12051 -1.05645 -0.549558 5.6519 0.707006 2.18646 -0.00482598 1.74081 0.197065 0.617985 0.803899 1.19735 1.63681 -48.1215 6.01067 -13.0175 0.893092 -7.14873 79.9811 -32.6283 33.2126 -9.83153 20.8827 70.7013 8.7998 26.3567 8.45192 18.226 75.699 6.24378 27.88 2.21188 -0.196479 2.09594 11.114 -0.00911689 13.2262 16.0257 4.51135 25.4967 4.63155 16.0485 1188.67 -109.896 339.276 -41.7183 -12.0191 -40.398 74.9639 2256.12 -615.666 875.039 -221.763 -177.984 -205 377.166 902.12 2807.16 -10 0 -0.789309 1.68806 -1.03073 -8.01833 -4.71955 4.06225 -13.9046 -1.41052 -5.31063 -0.964893 -3.63074 73.1127 1.2393 24.2187 -0.829243 13.8177 42.545 -12.9727 8.66245 -6.98023 4.31891 -305.475 -3.98694 -108.802 -16.6188 -72.1252 339.44 -2.45954 105.235 -3.10178 62.3315 -185.016 -12.9893 -67.677 -4.7851 -8.87594 -4.66742 -26.4668 2358 26.8685 782.938 8.93578 -17.3064 8.89202 258.932 -1303.47 241.327 -325.881 76.1233 129.32 79.3354 -37.2456 -8747.74 -127.982 -3055.7 -34.3777 -360.791 -44.1371 -1112.46 -2193.04 -473.426 -0.736855 1.71529 -1.06684 -7.73227 -4.7117 3.98558 -13.2472 -1.37049 -5.07246 -0.937204 -3.47495 72.6808 1.20606 24.0797 -0.805275 13.755 42.5869 -12.5994 8.83007 -6.77705 4.44965 -295.821 -3.85754 -105.39 -16.144 -69.8863 334.439 -2.37673 103.789 -3.00596 61.4881 -177.469 -12.6211 -64.9921 -4.64976 -8.62156 -4.53521 -25.4617 2327.01 26.1475 772.706 8.69593 -16.8057 8.65346 255.589 -1290.48 234.378 -324.575 73.9258 125.55 77.0492 -38.7975 -8483.16 -124.076 -2963.61 -33.2964 -350.525 -42.7898 -1079.15 -2110.74 -334.019 -11 0 -0.48089 1.17618 -0.662081 -9.06538 -10.524 7.25247 -7.7778 0.0128797 -2.39011 -1.13973 -1.59906 51.1991 -0.621168 18.2478 -1.78796 11.3827 38.1727 -8.72117 9.2005 -10.8451 3.23256 -338.407 -21.8461 -116.717 -6.00057 -74.2666 734.32 -12.0039 240.15 -8.72588 145.955 -95.1403 0.248538 -30.0149 0.223434 -9.8167 0.169881 -8.83948 1652.72 -12.8458 576.487 -3.61909 -37.4694 -3.90301 209.277 -1482.47 181.247 -423.116 69.0223 216.867 62.6241 -93.404 -9505.76 -445.942 -3255.94 -142.306 -145.33 -139.571 -1141.88 -1034.37 324.702 -0.435246 1.22396 -0.719155 -8.74513 -10.3655 7.09362 -7.28259 0.0130838 -2.23037 -1.10717 -1.49809 51.5081 -0.603556 18.3191 -1.73689 11.4145 38.6474 -8.47357 9.45763 -10.538 3.45455 -327.748 -21.2292 -113.052 -5.82188 -71.9456 718.719 -11.6623 235.085 -8.47427 142.87 -90.0805 0.246631 -28.3729 0.218904 -9.53616 0.166902 -8.32277 1644.07 -12.4814 572.918 -3.516 -36.3982 -3.79194 207.628 -1472.74 176.111 -421.866 67.0704 210.726 60.8512 -94.325 -9218.45 -433.362 -3157.67 -138.28 -141.067 -135.627 -1107.5 -984.678 444.944 -12 0 0.249927 -0.37239 0.496429 3.78541 7.22662 -4.4515 4.65649 -0.0501113 1.51738 0.677236 1.03371 -16.0225 0.864592 -4.42859 1.02935 -2.16128 -10.6768 -9.05958 -5.23925 -2.42659 -3.01586 145.105 11.6487 54.6514 3.20136 36.6542 -504.361 -7.36426 -163.433 -0.37341 -95.3319 64.9136 -0.337618 21.4253 -0.0358784 5.91743 -0.151302 6.95866 -515.366 18.4799 -152.6 6.20637 21.8369 6.04913 -38.0001 48.7141 186.293 51.1738 58.4364 55.6082 59.5289 40.331 4182.14 230.111 1518.34 78.4821 71.7532 72.3073 589.046 801.671 944.333 0.240099 -0.369374 0.490218 3.67314 7.03957 -4.33218 4.50349 -0.0487066 1.46726 0.658191 1.00014 -15.7315 0.840653 -4.35715 1.00027 -2.13232 -10.5386 -8.8066 -5.14721 -2.35879 -2.96477 140.927 11.3261 53.0835 3.1128 35.6047 -490.886 -7.16177 -159.072 -0.365361 -92.7918 62.9189 -0.328055 20.7656 -0.0348444 5.75107 -0.147056 6.74335 -504.293 17.9683 -149.447 6.03455 21.2198 5.88168 -37.3091 50.5688 181.098 50.8354 56.8054 54.0598 57.8675 39.5811 4062.87 223.728 1475.11 76.3033 69.76 70.3012 572.322 777.872 907.738 -13 0 0.188126 0.104374 1.18675 2.27374 3.85085 -3.93785 3.41828 -0.041318 1.56623 0.06823 1.06911 4.66586 1.95399 2.86616 1.17167 2.45324 -36.5915 -6.81153 -11.0251 -4.79633 -5.40649 86.5336 0.295192 32.8143 2.29288 21.0995 -268.873 -3.94023 -87.8312 -2.72644 -50.0111 46.3184 -0.516616 19.1314 -0.217531 0.460391 -0.228692 8.94641 152.784 41.199 78.7538 13.5247 24.9218 13.4343 45.0243 788.949 135.56 241.859 45.9863 97.1562 44.4382 66.1892 2470.11 4.83839 903.946 15.3823 44.2733 10.2538 363.217 557.103 2220.48 0.189634 0.116807 1.14396 2.22287 3.71806 -3.8228 3.38792 -0.0402386 1.54428 0.0663524 1.0526 4.87402 1.89999 2.89929 1.13961 2.45312 -35.4569 -6.62176 -10.6788 -4.66138 -5.22892 84.3472 0.291855 31.9748 2.23337 20.5556 -260.448 -3.82931 -85.0732 -2.64889 -48.4308 45.6469 -0.502773 18.8053 -0.211693 0.447923 -0.222552 8.76652 155.977 40.0606 79.0487 13.1511 24.2401 13.0631 44.6035 766.182 131.791 234.846 44.7074 94.4298 43.2028 64.246 2405.34 4.80141 880.108 14.9845 43.1246 9.99968 353.544 547.449 2189.9 -14 0 0.428764 -1.34591 0.439532 10.3234 9.32961 -7.55841 6.48317 0.1177 2.04302 0.874619 1.29296 -59.2127 -1.15871 -21.5362 0.799911 -13.2956 -36.6277 15.8972 -9.8081 14.3741 -5.59323 377.55 25.9512 126.544 12.9444 80.2967 -661.458 -0.841095 -213.099 2.57064 -129.344 73.6885 0.881977 23.5711 0.30201 7.39982 0.370624 7.19783 -1925.49 -25.0173 -680.553 -8.27771 16.7051 -8.45572 -252.737 1654.87 -326.565 504.053 -110.493 -294.885 -105.753 135.927 10384.5 524.617 3477.81 193.714 274.267 180.89 1169.47 733.624 -1466.64 0.370052 -1.42524 0.5366 9.93896 9.26423 -7.41074 5.89836 0.113709 1.8508 0.849175 1.17512 -60.0826 -1.12756 -21.7777 0.775697 -13.4315 -37.8237 15.447 -10.2775 13.9648 -5.88932 365.297 25.2101 122.438 12.5663 77.7084 -650.018 -0.828054 -209.495 2.48592 -127.148 68.1385 0.85104 21.7437 0.291471 7.18413 0.358119 6.60378 -1926.19 -24.3446 -679.742 -8.05525 16.1981 -8.22839 -251.77 1653.91 -317.324 505.137 -107.366 -286.495 -102.758 137.232 10064.1 509.672 3370.49 188.205 266.309 175.738 1133.38 682.895 -1613.67 -15 0 -0.38369 0.860567 -0.544151 -6.67074 -10.0141 6.48932 -6.68903 -0.16524 -2.40744 -0.734685 -1.50242 37.1084 -0.556987 11.8576 -1.18831 7.13008 11.8849 2.54396 3.62424 -1.9727 1.7203 -246.061 -15.2023 -85.315 -8.88707 -54.3405 701.916 9.43906 225.449 4.78005 133.094 -88.0586 -1.3761 -30.9164 -0.545132 -6.27495 -0.489148 -11.3809 1191.73 -11.8914 386.488 -4.1501 -25.1578 -3.99866 121.676 -38.9302 -44.9949 -7.38173 -14.2341 38.9407 -15.9407 0.193237 -6821.71 -332.086 -2337.32 -122.494 -202.073 -112.569 -820.693 -1032.37 -469.115 -0.358306 0.873615 -0.565132 -6.45516 -9.79888 6.33102 -6.37749 -0.160597 -2.29841 -0.713906 -1.43516 36.8699 -0.541451 11.7928 -1.15462 7.09112 12.3063 2.47582 3.77581 -1.91413 1.82597 -238.692 -14.7684 -82.7672 -8.63256 -52.7234 684.716 9.18617 219.951 4.65609 129.857 -84.5397 -1.33744 -29.6978 -0.529795 -6.09735 -0.475347 -10.9434 1175.62 -11.5598 381.425 -4.03441 -24.4446 -3.88713 120.193 -53.4202 -43.8034 -12.4023 -13.8571 37.7774 -15.5168 -1.57747 -6622.77 -322.648 -2269.25 -119.019 -196.321 -109.368 -796.846 -994.547 -398.412 -16 0 -0.198223 0.470451 -0.402682 -5.81373 -4.53077 5.30618 -3.00273 0.0883846 -1.52702 0.222075 -1.19354 20.6682 0.310284 7.03971 0.781723 3.52376 22.6923 -4.28657 2.26315 -2.09749 1.98931 -214.833 -16.9913 -70.7498 -13.5865 -44.1298 315.238 -4.04216 102.149 -3.361 62.396 -34.1917 0.842729 -15.9418 0.258331 2.04057 0.218281 -8.34894 669.705 6.68952 226.508 2.0453 16.8553 2.15937 77.6586 -880.619 97.8935 -183.907 22.8312 50.6362 26.8114 11.8064 -5961.33 -342.847 -1972.28 -135.753 -271.012 -123.618 -647.183 -341.809 90.9756 -0.174023 0.505058 -0.43706 -5.61208 -4.4837 5.18396 -2.76082 0.0857792 -1.43175 0.216272 -1.12859 21.1243 0.30163 7.18795 0.761354 3.63225 23.0081 -4.16529 2.51694 -2.03413 2.12662 -208.135 -16.5127 -68.5403 -13.2054 -42.7567 309.293 -3.92215 100.25 -3.25735 61.2288 -31.8971 0.817967 -15.0506 0.250633 1.98695 0.211692 -7.96748 673.362 6.50306 227.644 1.98827 16.4161 2.0992 77.9829 -875.906 95.1292 -185.406 22.178 49.1265 26.0505 9.25931 -5782.45 -333.204 -1913.05 -131.946 -263.418 -120.147 -627.716 -320.897 162.568 -17 0 -1.20678 2.12049 -2.69351 -14.5069 -13.492 10.3087 -21.5101 -1.38679 -7.83963 -1.83804 -5.32211 92.1369 0.38432 28.8581 -1.68598 15.7494 95.1379 -21.938 30.3654 -17.881 17.7227 -553.427 -10.7453 -189.802 -10.8531 -117.563 953.535 -3.55963 314.247 -7.0151 186.637 -289.078 -12.7846 -102.393 -4.02849 -16.767 -4.41336 -38.1501 2978.28 8.48399 953.786 2.3919 -35.259 2.40664 291.976 -2450.7 407.618 -788.145 141.725 340.754 135.268 -245.567 -15857.7 -265.427 -5399.12 -79.5582 -271.688 -84.1363 -1875.44 -3456.14 -2586.67 -1.13056 2.16568 -2.70983 -14.0135 -13.2925 10.0726 -20.5351 -1.34727 -7.49541 -1.7858 -5.09766 91.8231 0.374972 28.8061 -1.63768 15.763 94.2105 -21.3162 30.0987 -17.3728 17.5838 -536.357 -10.4324 -183.96 -10.5342 -113.952 933.421 -3.45419 307.647 -6.81188 182.735 -277.713 -12.4207 -98.4316 -3.9136 -16.2909 -4.28777 -36.7143 2944.01 8.27691 943.467 2.33519 -34.2478 2.34934 289.273 -2414.76 396.055 -777.062 137.711 331.066 131.43 -242.412 -15385.4 -257.773 -5238.46 -77.2487 -263.81 -81.7022 -1819.74 -3330.69 -2339.16 -18 0 -0.484989 0.443049 -0.950858 -0.966814 2.6563 -2.03818 -9.12046 -1.82795 -3.4882 -0.346603 -2.45673 19.3486 -0.0760959 5.85662 -0.616262 2.53157 29.5484 -15.8195 7.40598 -6.34 3.6387 -34.5065 7.8897 -12.5146 -8.57165 -7.07617 -181.575 -9.12625 -57.9393 -6.33037 -35.4618 -127.987 -16.6614 -46.6884 -6.12961 -3.46738 -5.82855 -18.2408 634.395 -1.3905 198.752 -0.654557 -12.8182 -0.630595 57.6605 -640.643 293.029 -162.982 86.3058 111.792 94.1097 -21.3029 -905.507 130.714 -320.1 55.8338 -175.024 39.8138 -117.243 -1590.18 -2535.48 -0.473204 0.426678 -0.919961 -0.945453 2.58997 -1.98384 -8.88151 -1.77747 -3.39615 -0.337115 -2.39143 18.729 -0.0737673 5.66636 -0.599145 2.44452 28.6247 -15.3837 7.16488 -6.16737 3.51664 -33.6888 7.67641 -12.2155 -8.33474 -6.91022 -176.81 -8.87074 -56.4245 -6.15498 -34.5351 -124.556 -16.2013 -45.4335 -5.96032 -3.37236 -5.66757 -17.7484 615.118 -1.34726 192.676 -0.634874 -12.4622 -0.611536 55.8707 -620.447 284.957 -157.633 83.9292 108.754 91.5165 -20.4226 -883.808 127.174 -312.392 54.3172 -170.2 38.7405 -114.401 -1547.11 -2470.87 -19 0 0.349266 -0.127815 1.78937 0.0657091 -2.49043 -0.232751 6.58189 1.33664 2.57649 0.66714 1.44174 -5.61736 1.28056 -0.0513559 1.71354 0.331508 -51.1777 7.89176 -19.7997 1.07709 -13.0922 -3.54688 -6.70642 6.04932 1.64994 5.69174 169.576 -10.5241 66.5925 -9.19765 43.8154 92.3875 11.9846 34.0918 4.41225 5.86363 4.1733 13.6277 -188.685 27.1618 -24.165 9.219 36.5441 9.45927 18.0988 944.989 -134.843 370.131 -42.9363 -12.2536 -44.6237 159.677 -285.233 -141.546 44.01 -36.7279 21.0639 -37.5139 114.236 1148.28 2894.06 0.346595 -0.108748 1.72685 0.0805567 -2.44573 -0.220674 6.46531 1.30028 2.52703 0.649414 1.41506 -5.13812 1.24518 0.0580872 1.66653 0.387274 -49.5369 7.67821 -19.1769 1.05219 -12.6835 -3.08113 -6.51276 6.00476 1.61311 5.61008 165.67 -10.2319 65.0131 -8.94061 42.7611 90.4442 11.6588 33.3527 4.29211 5.70811 4.05978 13.3187 -176.717 26.4113 -21.2454 8.96434 35.5414 9.19788 18.3497 915.017 -131.197 358.616 -41.7789 -12.0031 -43.4178 154.835 -269.317 -137.465 45.4733 -35.6593 20.6616 -36.4209 111.971 1122.23 2842.57 -20 0 0.608719 -1.2564 0.572287 5.68857 11.4345 -5.05416 11.3645 0.614149 4.22414 1.13956 2.62431 -54.2046 0.701798 -15.6698 0.326876 -8.68154 -5.08177 -3.36765 -2.6332 3.64003 0.14126 209.597 19.7362 70.0512 15.4293 45.821 -812.118 -8.84033 -268.435 -4.62355 -159.055 158.947 5.74881 56.9025 1.82716 10.4682 2.00593 21.4573 -1747.16 14.8295 -531.347 5.09562 6.26508 5.2547 -143.005 -392.237 76.2471 -113.095 24.4516 -69.7884 25.4738 -26.211 5799.09 380.414 1937.53 121.489 297.627 121.819 647.259 1969.71 1004.06 0.579795 -1.25195 0.584055 5.50793 11.1709 -4.9316 10.9456 0.597085 4.0723 1.10772 2.53059 -53.3636 0.682133 -15.4558 0.316744 -8.57326 -5.48613 -3.27678 -2.74359 3.53858 0.0243812 203.414 19.1939 67.9855 15.0053 44.4755 -791.649 -8.60752 -261.673 -4.50462 -155.054 153.646 5.58922 55.0258 1.77635 10.1759 1.95023 20.7621 -1713.14 14.414 -521.418 4.95287 6.06816 5.10761 -140.639 -370.639 74.1882 -106.352 23.792 -67.8401 24.7852 -24.2605 5632.36 369.959 1881.83 118.149 289.45 118.471 628.662 1907.4 926.939 -21 0 -0.721542 1.01872 -3.04755 -7.88632 -4.67753 7.25863 -12.5913 -1.8712 -4.07406 -2.0031 -1.97661 44.3054 -0.848975 14.3489 -3.30112 9.78789 112.982 -24.9117 39.9757 -17.5426 25.908 -288.181 -11.8085 -95.1558 -7.41079 -60.5663 333.579 14.6838 106.532 4.57658 65.3767 -166.022 -16.5626 -54.3064 -5.85336 -17.5704 -5.69748 -17.2589 1428.49 -18.0598 467.294 -6.09101 -70.2185 -6.18657 149.802 -3118.11 477.786 -1087.42 163.926 335.481 158.934 -394.57 -7914.33 -251.825 -2625.82 -87.4259 -166.471 -81.9435 -866.36 -1950.25 -2480.54 -0.672585 1.06274 -3.0306 -7.60946 -4.66953 7.09837 -11.9918 -1.81913 -3.87721 -1.94701 -1.87081 44.6376 -0.825102 14.472 -3.20841 9.83025 111.214 -24.2199 39.325 -17.054 25.47 -279.179 -11.4718 -92.1776 -7.19734 -58.6808 328.76 14.3017 105.056 4.468 64.4537 -159.253 -16.1018 -52.075 -5.69052 -17.0785 -5.53889 -16.5359 1422.59 -17.552 465.59 -5.9198 -68.2461 -6.01271 149.411 -3059.25 464.507 -1066.52 159.373 326.126 154.518 -386.754 -7677.31 -244.675 -2547.11 -84.9416 -161.715 -79.6131 -840.338 -1877.45 -2294.98 -22 0 0.394139 -0.52696 1.1899 3.9112 0.6993 -2.83955 7.02319 0.800109 3.02753 0.196567 1.97159 -23.0797 0.0155053 -6.99833 -0.03804 -3.61808 -47.854 6.9719 -9.27619 2.23542 -5.26529 145.396 12.5207 48.2316 15.9816 30.0904 -53.2377 15.373 -13.5538 7.25929 -7.85894 94.3819 7.16408 37.5342 2.66514 1.95937 2.54458 16.512 -750.123 0.0980288 -235.327 0.00154697 -1.10146 -0.0582477 -68.4236 1444.21 -139.167 351.585 -39.0505 -40.4785 -41.9164 29.542 4079.31 241.374 1359.29 93.4598 308.219 87.1107 451.653 1128.77 1297.02 0.37004 -0.545444 1.187 3.77605 0.734344 -2.77785 6.71445 0.777877 2.90555 0.190707 1.89401 -23.1585 0.0149521 -7.04414 -0.0379948 -3.66182 -47.1242 6.77946 -9.21823 2.17283 -5.2414 140.891 12.175 46.7357 15.5393 29.1606 -53.7072 14.9386 -13.8281 7.05 -8.03305 90.7768 6.96495 36.1638 2.59113 1.90141 2.47391 15.944 -744.933 0.0925484 -234.01 0.000564152 -1.09287 -0.0575399 -68.2663 1416.06 -135.33 345.806 -37.9708 -39.3466 -40.7594 30.0492 3957.72 234.712 1318.75 90.882 299.687 84.7075 438.168 1088.9 1207.3 -23 0 0.369196 0.750243 3.99965 3.75446 -1.9299 -5.15739 7.2164 1.00281 2.73785 0.262237 1.89611 32.1136 0.980396 13.2929 1.59748 9.74537 -139.13 6.42443 -43.3553 0.248408 -25.3845 144.261 -49.6162 52.0275 -27.9625 29.5349 130.351 20.0406 50.604 15.5771 37.6157 104.408 9.18389 37.847 2.98537 2.72808 2.99473 14.6325 1030.46 21.1803 398.854 7.51896 34.4178 7.3501 169.974 3553.68 -93.2444 1129.94 -38.3663 17.5304 -38.238 341.365 4155.79 -925.735 1464.18 -342.931 -512.698 -320.445 543.795 1329.12 5663.23 0.359713 0.731369 3.88436 3.65224 -1.87692 -5.01236 7.0215 0.975002 2.66368 0.255172 1.84458 31.2555 0.953154 12.935 1.5536 9.48143 -135.132 6.24574 -42.1061 0.24101 -24.6513 140.293 -48.2353 50.5946 -27.1854 28.7225 126.64 19.4927 49.1657 15.1509 36.5507 101.55 8.92942 36.8099 2.90262 2.65431 2.91177 14.231 1002.39 20.5917 387.96 7.3099 33.4722 7.14591 165.315 3451.13 -90.6438 1097.26 -37.2981 17.0532 -37.1738 331.446 4041.1 -899.974 1423.75 -333.387 -498.45 -311.53 528.756 1292.54 5507.15 -24 0 0.473832 -1.44354 0.568026 9.44487 10.9 -7.53328 7.58445 -0.0284636 2.86625 0.705195 1.81982 -62.8573 -0.3801 -21.5424 1.05904 -13.5422 -30.8286 12.0678 -8.59921 10.5545 -4.14433 352.634 30.7754 116.906 15.3006 73.9713 -774.791 -5.04724 -253.173 -2.49017 -153.389 91.8001 -0.340463 33.4683 -0.303241 6.08634 -0.0664347 13.1041 -2031.6 -8.52249 -690.008 -2.75176 22.1044 -2.76491 -238.634 1139.15 -253.194 345.355 -84.1597 -220.44 -79.2321 91.2792 9894.02 634.923 3290.33 222.553 332.238 216.98 1089.27 986.012 -1130.23 0.424459 -1.49345 0.637197 9.10376 10.7475 -7.37148 7.06092 -0.0283471 2.68174 0.68483 1.70566 -63.0429 -0.370771 -21.5891 1.02841 -13.5545 -31.6994 11.7235 -8.93967 10.2503 -4.38078 341.358 29.8954 113.162 14.8551 71.6164 -758.652 -4.9185 -247.941 -2.43382 -150.214 86.545 -0.336941 31.6316 -0.296851 5.91049 -0.0666917 12.4341 -2016.63 -8.31199 -684.687 -2.68431 21.4646 -2.69696 -236.638 1142.75 -245.982 347.583 -81.7587 -214.098 -76.9712 92.7325 9591.28 616.809 3189.59 216.209 322.62 210.79 1055.87 935.213 -1242.84 -25 0 0.493014 -0.617369 1.46624 4.5559 5.83892 -4.24932 8.7627 0.727718 3.37835 0.503652 2.45109 -26.243 1.6657 -7.49672 1.70409 -3.70781 -45.4113 3.60404 -14.5205 3.50716 -6.50778 170.254 1.92874 57.1732 8.87627 37.2301 -411.192 -7.7869 -141.871 -4.15647 -86.8216 116.869 6.25494 42.9812 2.16334 4.29466 2.08534 17.085 -835.242 35.372 -251.988 11.9633 36.034 11.7393 -66.1707 970.424 -72.5168 317.15 -24.4576 -70.7652 -24.5553 101.317 4781.42 62.6789 1603.6 18.6566 186.052 21.055 540.25 1385.33 2310.84 0.477111 -0.606842 1.43605 4.42437 5.68756 -4.13862 8.50566 0.707373 3.27988 0.489555 2.38016 -25.6491 1.6196 -7.33369 1.65698 -3.63206 -44.4345 3.50243 -14.2112 3.40894 -6.38208 165.449 1.87118 55.5603 8.62862 36.1803 -400.136 -7.57313 -138.052 -4.04242 -84.4837 113.555 6.08019 41.764 2.10286 4.17459 2.02695 16.6022 -814.796 34.3934 -245.91 11.6323 35.038 11.4145 -64.6421 950.508 -70.4584 310.674 -23.7672 -68.7703 -23.8596 99.272 4647.46 60.855 1558.68 18.1076 180.858 20.4392 525.122 1346.72 2241.5 -26 0 0.682641 -3.40039 -5.60437 3.37136 9.9432 4.50229 11.146 0.530181 4.21092 1.72732 3.19668 -142.265 1.1052 -47.8539 1.04723 -28.9943 220.748 -8.46527 73.9869 -4.4933 43.5552 131.456 27.0785 53.0681 15.1731 39.7251 -676.581 12.981 -218.076 9.44555 -130.152 136.181 4.64264 49.8337 2.31936 15.093 2.33078 19.7399 -4460.73 21.0704 -1497.72 5.54564 20.0052 6.10201 -506.543 -6540.71 164.386 -2192.27 52.017 78.762 51.4118 -736.986 3845.56 545.519 1469 214.664 310.176 196.814 616.667 1473.12 -5980.83 0.656593 -3.32165 -5.43627 3.2632 9.6919 4.37099 10.7691 0.514929 4.07138 1.67883 3.09417 -138.646 1.07415 -46.6359 1.01768 -28.2559 214.409 -8.23351 71.8622 -4.36972 42.3012 127.522 26.3277 51.4987 14.7511 38.563 -658.621 12.622 -212.296 9.1834 -126.703 131.762 4.50892 48.2359 2.2533 14.6691 2.26439 19.1194 -4343.86 20.4777 -1458.47 5.38929 19.4395 5.93016 -493.263 -6355.57 159.879 -2130.21 50.5908 76.5922 50.0044 -716.123 3733.27 530.385 1426.34 208.71 301.546 191.354 598.903 1426.19 -5844.9 -27 0 -1.18756 3.32253 1.14285 -10.173 -13.3295 4.35811 -20.345 -1.38742 -7.67714 -2.20512 -5.59734 140.025 -2.1376 45.9617 -3.90079 26.7533 -45.4179 -5.5311 -15.5227 -4.72576 -8.16771 -390.029 -10.5603 -132.396 -10.9875 -85.3454 921.791 -6.50094 298.666 -16.1767 178.181 -262.47 -12.429 -95.4908 -4.57591 -19.6608 -4.84773 -37.3083 4411.35 -43.1285 1456.9 -13.5934 -81.1666 -13.7658 476.704 1367.09 111.374 463.272 47.9407 98.9666 41.6557 159.885 -11237.3 -275.505 -3812.9 -95.6684 -268.555 -99.9933 -1316.41 -3013.17 1740.87 -1.12628 3.29848 1.04714 -9.8291 -13.0722 4.2729 -19.5305 -1.34809 -7.38012 -2.14297 -5.39086 137.585 -2.07686 45.1696 -3.79141 26.3018 -42.8775 -5.36965 -14.6627 -4.58562 -7.67931 -378.02 -10.2489 -128.322 -10.6662 -82.7322 900.17 -6.32319 291.705 -15.7255 174.038 -252.982 -12.0767 -92.0997 -4.44636 -19.1067 -4.71052 -36.0218 4319.64 -41.9018 1426.73 -13.2062 -78.8905 -13.3739 466.912 1303.43 108.127 441.795 46.556 96.0404 40.4468 152.542 -10902.5 -267.488 -3699.36 -92.877 -260.774 -97.0846 -1277.22 -2910.09 1805.01 -28 0 -1.14406 2.81742 1.89624 -3.84052 -3.60818 -2.84779 -20.1026 -2.33709 -8.02708 -2.08806 -5.61848 117.15 -3.56405 36.4951 -3.65475 20.9885 -91.8361 -0.300884 -30.3313 4.08924 -16.064 -152.625 -8.32576 -56.2414 -10.5501 -35.6787 242.653 -22.3355 63.6651 -15.9904 32.8286 -264.589 -20.6576 -100.005 -7.96216 -18.6339 -7.89454 -41.4728 3656.23 -73.1996 1165.95 -22.9314 -75.7682 -23.2059 353.565 3247.19 0.57737 1072.32 -3.77462 -91.3557 3.65819 352.711 -4533.03 -203.36 -1624.08 -111.411 -238.475 -98.2598 -629.299 -3093.85 29.6779 -1.11779 2.7245 1.85874 -3.74499 -3.48622 -2.77679 -19.5889 -2.27175 -7.81902 -2.03004 -5.47132 113.579 -3.46471 35.3755 -3.55377 20.3419 -89.6257 -0.292068 -29.6032 3.97409 -15.6882 -148.568 -8.09798 -54.7406 -10.2582 -34.7267 235.221 -21.7217 61.6649 -15.5511 31.7759 -257.604 -20.08 -97.3486 -7.73957 -18.116 -7.67385 -40.3611 3547.79 -71.1593 1131.27 -22.2921 -73.6754 -22.5592 342.981 3164.62 0.552823 1045.09 -3.67219 -88.7846 3.55332 343.78 -4410.09 -197.769 -1579.97 -108.336 -231.865 -95.5462 -612.154 -3010.87 7.72206 -29 0 -0.092826 0.504318 0.277643 -4.66434 -11.0158 6.43811 -1.89165 1.25862 -1.2624 0.27977 -1.1017 21.5815 -0.648675 5.65873 1.54042 2.39837 -20.4607 16.2093 -9.60945 6.16243 -7.28783 -172.433 -11.4957 -55.8413 -5.53283 -36.1649 768.695 -13.4609 250.816 -5.06957 148.494 -28.7743 10.9255 -15.2073 4.14242 2.24482 3.79777 -8.77011 686.23 -13.7837 196.119 -4.96098 33.2325 -4.88637 43.6745 904.713 -321.806 358.854 -101.849 -114.511 -103.381 157.969 -4789.35 -248.706 -1563.28 -94.8763 -126.276 -78.3213 -497.29 -382.98 800.091 -0.0788521 0.519201 0.242716 -4.51194 -10.7574 6.27493 -1.74164 1.2237 -1.19489 0.272502 -1.0516 21.6083 -0.630878 5.71043 1.49893 2.45718 -19.3375 15.7604 -9.1568 5.99334 -6.97214 -167.254 -11.171 -54.1611 -5.37472 -35.0828 749.043 -13.0838 244.416 -4.92183 144.711 -27.1413 10.6225 -14.5075 4.0275 2.18688 3.69234 -8.43431 680.739 -13.4055 195.197 -4.82477 32.3376 -4.75221 43.972 868.275 -312.892 345.101 -99.0272 -111.369 -100.518 152.31 -4649.73 -241.707 -1517.67 -92.2108 -122.694 -76.1155 -482.756 -365.211 823.651 -30 0 0.806385 -1.95388 0.0467411 7.2296 11.7825 -4.0725 14.5242 1.07278 4.7209 2.14928 2.8473 -84.4302 0.890475 -27.8921 1.70351 -17.2919 3.60338 9.0677 0.263317 12.2001 1.43824 272.448 21.7719 96.1884 14.9919 63.2365 -820.598 13.0717 -263.783 10.1158 -155.58 197.021 9.72532 64.7567 3.24287 19.3144 3.36791 20.9304 -2722.82 18.5567 -902.841 6.4524 34.9474 6.50003 -297.895 -260.147 -170.042 -69.1398 -61.0134 -232.464 -55.8517 -11.7095 7704.27 468.795 2679.74 162.643 328.882 158.217 967.312 2376.64 -24.4632 0.760627 -1.95783 0.0992938 6.97996 11.5513 -3.98954 13.9184 1.04286 4.52203 2.08901 2.72713 -83.3415 0.865544 -27.5367 1.65475 -17.0639 2.42493 8.81343 -0.105801 11.8575 1.17729 264.001 21.1537 93.2214 14.5646 61.3012 -801.23 12.7013 -257.6 9.82538 -151.947 189.796 9.45422 62.3713 3.15245 18.7731 3.274 20.1518 -2674.31 18.037 -886.815 6.27179 33.9456 6.31805 -292.646 -231.256 -165.268 -59.9523 -59.3027 -225.933 -54.2844 -8.93167 7474.54 455.532 2600.02 158.041 319.554 153.74 938.654 2295.45 -118.127 -31 0 -0.291299 0.252767 -0.947806 -1.43521 -2.55151 1.64845 -5.42037 -0.602427 -2.45883 -0.0769951 -1.62934 11.1995 -1.48395 2.33473 -0.892053 0.726816 18.4783 -2.08618 5.50527 0.824873 2.59621 -51.6113 -3.54925 -20.8606 -9.84203 -14.3496 191.722 5.73588 64.1666 3.92614 36.9626 -75.2468 -5.32547 -30.7518 -1.96164 -0.607314 -1.89187 -14.2217 374.65 -31.2755 95.0813 -10.3978 -18.7424 -10.6297 11.3555 7.08489 28.0509 12.2351 9.17342 -21.9653 6.96336 10.1407 -1384.79 -50.34 -530.303 -28.0076 -178.865 -31.2123 -226.623 -926.147 -2040.95 -0.289042 0.233123 -0.910324 -1.40886 -2.46235 1.59752 -5.32491 -0.586013 -2.40912 -0.0753564 -1.59549 10.6297 -1.44308 2.18308 -0.867836 0.654534 17.7621 -2.02945 5.28291 0.799896 2.48003 -50.4693 -3.46228 -20.38 -9.57705 -14.0117 185.87 5.57324 62.2072 3.81463 35.8288 -73.675 -5.1805 -30.0724 -1.90814 -0.595015 -1.84035 -13.8862 358.95 -30.414 90.6639 -10.1113 -18.2335 -10.3368 10.4401 10.5845 27.2914 13.1616 8.92522 -21.3163 6.77723 10.3036 -1352.54 -49.1714 -517.676 -27.3162 -174.066 -30.428 -221.051 -905.28 -2007.72 -32 0 1.41334 -3.49313 -1.57327 7.46865 14.4913 -0.77175 25.4767 1.74443 9.70117 2.58061 6.87723 -147.454 3.679 -46.6286 2.68922 -26.495 78.0515 4.66197 24.847 7.26962 14.6537 280.618 26.5493 98.5834 24.4938 65.0782 -981.656 12.8172 -325.475 11.2984 -194.148 344.521 16.0126 125.829 5.40834 23.6765 5.95284 49.2459 -4663.29 76.4399 -1502.13 24.9413 55.2793 25.2166 -465.943 -2812.53 -101.484 -917.387 -38.7247 -153.301 -34.4594 -292.984 7922.33 578.309 2747.86 209.507 522.448 208.656 986.024 4138.87 -165.655 1.36439 -3.42089 -1.50468 7.24142 14.1306 -0.765634 24.6878 1.69593 9.40452 2.5087 6.66971 -143.891 3.57668 -45.5115 2.61416 -25.8661 75.3526 4.53218 23.9796 7.0659 14.1396 272.483 25.8002 95.7304 23.8051 63.2011 -955.904 12.4552 -316.941 10.9801 -189.061 334.273 15.5676 122.107 5.25799 23.0169 5.78734 47.8017 -4545.22 74.3142 -1464.24 24.2476 53.7362 24.5153 -454.281 -2723.19 -98.6557 -888.158 -37.6461 -149.002 -33.4993 -283.592 7696.39 562.028 2669.55 203.605 507.782 202.783 957.96 4018.26 -198.626 -33 0 -0.716309 2.99649 4.42113 -4.69688 -12.8856 -1.43214 -12.6346 -0.212382 -4.85392 -1.6329 -3.57596 126.547 -0.735949 41.5909 0.155756 24.2348 -171.651 10.6342 -58.1441 2.85084 -32.9629 -177.762 -18.2985 -66.1845 -12.7004 -45.6538 875.674 -18.0621 279.775 -21.4181 163.335 -167.719 -2.2438 -61.8219 -0.972009 -15.11 -1.34957 -24.673 4000.6 -14.3516 1322.45 -4.31853 5.0469 -4.55644 433.54 5005.15 -198.383 1688.04 -63.8644 -42.0431 -65.0402 576.473 -5059.61 -404.964 -1825.02 -153.242 -279.845 -148.028 -705.993 -1980.68 4574.15 -0.681798 2.94864 4.2665 -4.53604 -12.5865 -1.37411 -12.1542 -0.206247 -4.67569 -1.58703 -3.45035 123.79 -0.71503 40.6887 0.152381 23.7138 -166.267 10.3413 -56.3226 2.77611 -31.9198 -172.262 -17.7751 -64.1582 -12.3375 -44.2713 853.448 -17.5612 272.702 -20.8206 159.217 -161.911 -2.17933 -59.7198 -0.944305 -14.6857 -1.31135 -23.858 3905.72 -13.9427 1291.14 -4.19504 4.92704 -4.42638 423.31 4854.16 -192.915 1637.15 -62.104 -40.9594 -63.2479 559.11 -4908.65 -393.428 -1770.84 -148.884 -271.881 -143.819 -685.214 -1915.47 4506.54 -34 0 1.06008 -2.68685 -1.60108 4.75782 3.36193 1.96966 18.7433 2.32182 7.29696 1.94564 5.1074 -112.46 2.22863 -35.6608 2.38104 -20.3085 67.287 7.08834 24.7448 1.50127 12.9066 181.479 -2.23086 64.2889 5.01796 40.8068 -225.134 31.4106 -62.8515 20.602 -34.6303 248.913 21.1883 92.4381 8.09178 17.936 8.04268 37.1998 -3526.3 45.7356 -1137.86 14.5034 49.4388 14.6406 -354.12 -2116.83 -133.787 -753.546 -42.3378 -30.7132 -46.9333 -282.905 5207.36 10.7122 1817.05 25.3806 137.809 26.4865 665.384 2940.07 -627.198 1.02365 -2.62884 -1.54049 4.61217 3.29514 1.90475 18.1607 2.25728 7.07345 1.89151 4.9528 -109.688 2.16641 -34.7874 2.31516 -19.815 65.088 6.89028 23.9474 1.45772 12.4801 176.204 -2.18161 62.4238 4.8702 39.6244 -219.781 30.5478 -61.4049 20.0365 -33.8477 241.448 20.5994 89.6855 7.86693 17.437 7.8191 36.1039 -3435.78 44.4585 -1108.74 14.0983 48.0712 14.2316 -345.11 -2051.29 -130.041 -730.367 -41.1522 -29.8198 -45.6199 -274.297 5058.61 10.1774 1765.19 24.5874 133.827 25.6665 646.419 2853.5 -637.521 -35 0 -1.3809 3.64204 1.1805 -10.0904 -11.9447 2.42117 -23.6279 -2.56314 -8.47762 -3.01038 -5.65041 153.046 -2.77809 50.7555 -4.95231 30.7017 -48.6532 -14.0628 -16.0979 -10.6773 -8.82404 -387.363 -18.9091 -131.216 -14.7236 -84.6739 810.939 -1.66755 265.033 -13.1681 159.212 -304.12 -22.6248 -106.835 -8.41181 -26.5938 -8.43813 -39.39 4810.79 -56.5843 1599.54 -17.3726 -103.371 -17.7588 530.822 1519.01 286.242 501.134 103.943 210.562 98.1997 164.686 -11176.5 -442.628 -3781.72 -155.597 -342.884 -153.327 -1298.94 -3482.05 1216.07 -1.31749 3.60079 1.09241 -9.7572 -11.7129 2.38579 -22.7491 -2.49083 -8.16751 -2.9256 -5.44813 150.068 -2.7001 49.771 -4.81394 30.1047 -46.2073 -13.6637 -15.2848 -10.3745 -8.35504 -375.605 -18.3688 -127.235 -14.3016 -82.1165 791.97 -1.61221 258.859 -12.7956 155.504 -293.695 -21.9865 -103.205 -8.17464 -25.8449 -8.20018 -38.0722 4704.25 -54.9955 1564.16 -16.8846 -100.483 -17.2599 519.104 1454.95 278.122 479.901 100.999 204.587 95.4167 157.657 -10847.1 -430.04 -3670.31 -151.164 -333.106 -148.96 -1260.7 -3367.76 1282.91 -36 0 1.08101 -3.24801 -2.37082 6.51297 13.6167 -1.83148 18.9985 1.53111 7.54396 1.91316 5.41504 -136.229 3.03932 -43.4788 2.78788 -25.2938 109.373 -4.83661 37.6049 -2.26616 23.2256 248.327 23.0639 84.6541 21.3882 55.7373 -929.631 2.41048 -304.544 3.31174 -182.159 250.617 13.6058 94.3366 5.32276 16.9674 5.29463 38.7534 -4282.42 62.4604 -1387.74 19.8174 57.2986 19.9457 -436.365 -3738.94 90.287 -1269.2 30.4171 42.6001 29.5719 -438.612 7119.72 482.542 2419.48 180.646 438.453 173.576 837.065 2938.81 -1866.96 1.04474 -3.17315 -2.28869 6.31909 13.264 -1.79056 18.4178 1.48825 7.31658 1.85961 5.2538 -132.768 2.95468 -42.379 2.71 -24.656 105.98 -4.70434 36.4418 -2.20423 22.5089 241.195 22.4271 82.223 20.7981 54.1398 -904.709 2.33759 -296.386 3.21589 -177.281 243.208 13.2251 91.5655 5.17385 16.4925 5.1465 37.6256 -4170.26 60.7211 -1351.46 19.2656 55.6977 19.3903 -425.005 -3627.46 87.8318 -1231.39 29.5903 41.4436 28.7677 -425.575 6917.6 469.201 2350.79 175.647 426.341 168.771 813.298 2853.41 -1838.33 -37 0 0.685148 -3.07634 -5.23065 -0.827112 3.96525 8.75353 11.7121 1.37052 4.41914 1.67936 3.55192 -128.612 1.30685 -42.5876 1.87623 -25.1709 212.74 -4.63608 66.4277 -4.57664 37.3338 -34.2109 3.62177 -4.27081 3.3131 1.81603 -268.505 10.8939 -79.3557 12.8008 -44.267 150.038 12.2332 54.673 4.9841 14.9752 5.02641 21.5154 -4033.67 25.4827 -1339.87 7.19276 37.6798 7.67745 -443.962 -6528.92 92.5525 -2084.1 29.522 86.5781 23.6178 -632.98 -1057.12 74.3219 -218.874 57.9288 63.0946 50.201 23.4347 1707.47 -4859.6 0.666439 -2.98866 -5.09438 -0.799198 3.85466 8.51419 11.3813 1.33249 4.29474 1.63292 3.4523 -125.01 1.27034 -41.3947 1.82395 -24.4657 207.131 -4.5058 64.6832 -4.44679 36.355 -33.1257 3.52676 -4.10399 3.22511 1.79814 -261.193 10.5865 -77.1973 12.4438 -43.0629 145.751 11.8936 53.1158 4.84575 14.5608 4.8869 20.9057 -3921.39 24.7705 -1302.57 6.99156 36.6293 7.46289 -431.602 -6355.96 89.9323 -2029.02 28.6867 84.1029 22.9469 -616.341 -1024.42 72.3716 -211.618 56.366 61.4255 48.849 23.2181 1658.36 -4729.89 -38 0 0.183076 -0.94728 -0.0102298 6.50897 7.16852 -5.0008 2.40263 -0.0825784 0.469607 0.64337 0.204297 -41.4686 -0.780871 -15.9424 0.891136 -10.7301 -15.0403 15.5748 -5.53409 12.4292 -3.24806 237.519 15.3993 78.0414 2.04207 49.9917 -499.041 -10.152 -166.147 1.73416 -102.465 22.4722 -0.730027 4.57719 -0.275434 5.49982 -0.208104 -0.409252 -1341.72 -16.8012 -492.667 -5.54975 18.3895 -5.48388 -194.567 904.43 -318.606 309.46 -109.53 -256.437 -104.841 110.187 6515.84 323.992 2152.68 129.862 68.1252 109.171 703.119 161.83 -1999.46 0.144677 -1.00362 0.0686315 6.25793 7.1058 -4.90656 2.04749 -0.0806693 0.359836 0.624406 0.140064 -42.0888 -0.759978 -16.0914 0.864295 -10.7882 -16.2355 15.1398 -5.92115 12.0783 -3.48752 229.639 14.9505 75.4441 1.96644 48.342 -490.009 -9.88408 -163.145 1.6704 -100.591 19.347 -0.713197 3.61115 -0.26899 5.33743 -0.203564 -0.681026 -1342.45 -16.3516 -491.672 -5.40136 17.8339 -5.3373 -193.408 912.647 -309.71 312.037 -106.473 -249.202 -101.913 110.89 6311.44 314.598 2085.04 126.12 65.8839 106.005 680.946 135.61 -2076.39 -39 0 -0.281936 0.936758 -0.346883 -7.34258 -14.1373 9.02509 -4.74664 0.372973 -2.03228 -0.197712 -1.57609 40.4288 -1.10985 12.8528 -0.42812 7.08769 6.23163 6.74292 -1.76778 1.40135 -4.09239 -267.737 -17.9675 -90.4186 -6.12574 -59.9983 988.386 11.2814 324.174 6.57587 193.65 -60.7011 3.3285 -24.0815 1.03792 -1.57161 1.10084 -10.5712 1297.72 -23.2202 419.321 -7.52298 -8.36192 -7.61091 130.919 63.3192 -129.734 99.5031 -43.1891 -25.2943 -43.7492 85.2457 -7332.98 -375.227 -2466.61 -149.719 -151.62 -128.133 -835.095 -692.908 560.788 -0.255562 0.958492 -0.385801 -7.0997 -13.8249 8.80345 -4.46011 0.362714 -1.92413 -0.191512 -1.5012 40.3316 -1.07888 12.838 -0.414645 7.09643 7.11725 6.55734 -1.3652 1.36576 -3.76559 -259.618 -17.4577 -87.6802 -5.94555 -58.1944 963.835 10.9774 316.138 6.40468 188.855 -57.7247 3.23692 -22.9812 1.00941 -1.52184 1.07059 -10.1329 1283.71 -22.5722 415.024 -7.31309 -8.09573 -7.39851 129.737 38.4965 -126.168 89.0389 -42.0021 -24.6648 -42.5461 80.3026 -7117.36 -364.611 -2394.12 -145.496 -147.232 -124.51 -810.58 -662.897 616.481 -40 0 0.246064 -0.309754 0.943126 6.29772 4.84677 -5.84968 3.98539 -0.0927814 1.89542 -0.0542946 1.18349 -13.3832 0.310399 -4.09301 -0.170112 -2.23226 -39.3215 2.67838 -6.79819 1.36843 -3.57157 237.497 6.70296 80.5471 5.83608 49.5395 -342.009 11.736 -105.877 4.42498 -61.6733 48.7113 -0.911205 21.1236 -0.329338 -0.508197 -0.299625 10.324 -426.306 6.41936 -134.41 2.14802 -3.79579 2.1239 -39.6405 1220.06 -63.7535 278.542 -16.2175 -31.3847 -17.8671 10.4327 6727.75 171.191 2271.26 63.1768 143.629 58.8312 776.07 528.93 922.067 0.226483 -0.33335 0.948353 6.09436 4.76573 -5.70454 3.76647 -0.08997 1.80654 -0.0529478 1.12866 -13.7015 0.301788 -4.20976 -0.166239 -2.30866 -38.8889 2.60354 -6.83013 1.32699 -3.60691 230.363 6.50541 78.1304 5.66667 48.056 -334.419 11.4122 -103.573 4.29732 -60.3434 46.4389 -0.88383 20.229 -0.319443 -0.495418 -0.290579 9.93365 -429.254 6.24126 -135.615 2.08843 -3.70866 2.06493 -40.1915 1200.07 -61.9713 275.453 -15.7613 -30.4417 -17.3661 11.7044 6530.7 166.227 2204.77 61.3478 139.504 57.1265 753.377 506.422 846.74 -41 0 -1.22681 3.17571 1.35489 -4.96489 -8.20688 -1.7274 -22.2182 -2.14367 -8.45815 -2.3855 -5.6004 134.935 -1.30964 42.9005 -1.44722 25.1343 -64.6799 -13.9065 -18.2468 -9.65328 -10.5447 -190.466 -37.5333 -63.3305 -34.5733 -43.7335 563.831 0.934619 185.543 -1.09543 109.868 -301.885 -19.4937 -110.206 -6.76906 -21.8253 -7.16501 -43.149 4294.97 -27.2473 1388.13 -9.67647 -29.6207 -9.59096 433.906 2262.84 277.01 691.152 88.866 199.583 86.9671 189.984 -5500.38 -743.243 -1839.46 -280.297 -675.427 -270.279 -616.809 -3643.78 666.384 -1.18278 3.11131 1.29507 -4.80679 -8.01892 -1.66596 -21.5128 -2.08396 -8.1936 -2.31899 -5.42683 131.693 -1.27308 41.8777 -1.40698 24.5377 -62.4462 -13.521 -17.592 -9.38524 -10.1605 -184.807 -36.4906 -61.4456 -33.6153 -42.4406 549.603 0.911518 180.869 -1.06238 107.106 -292.718 -18.9508 -106.883 -6.58046 -21.2169 -6.96544 -41.8619 4186.45 -26.4863 1353.17 -9.40636 -28.7969 -9.32329 423.052 2191.4 269.328 669.049 86.4003 194.041 84.5544 183.711 -5340.81 -722.58 -1786.04 -272.496 -656.696 -262.76 -598.855 -3535.66 687.71 -42 0 0.638096 -2.4568 -2.75162 5.62127 10.1279 -0.50237 10.8501 0.746225 3.89231 1.56436 2.48475 -104.426 -0.564218 -34.9546 -0.0732405 -20.9391 96.7009 -1.10402 32.1984 3.85472 16.0385 212.859 35.9456 73.0221 23.8641 48.9853 -691.306 4.66673 -222.368 12.0544 -131.17 139.131 6.70324 48.8625 2.67885 14.1667 2.74118 17.9478 -3317.55 -12.6385 -1109.75 -4.4397 -2.35146 -4.28025 -372.561 -2534.68 6.73685 -849.36 9.92993 -87.5438 9.56696 -287.459 6069.16 735.203 2074.5 262.322 488.949 261.854 723.358 1587.98 -3442.89 0.598864 -2.43977 -2.62788 5.42005 9.93071 -0.515651 10.3569 0.724824 3.71974 1.51999 2.3765 -102.612 -0.54936 -34.3467 -0.0721601 -20.5759 93.0825 -1.07859 30.9904 3.74221 15.399 206.099 34.934 70.7079 23.191 47.4494 -675.045 4.52871 -217.174 11.7124 -128.119 133.556 6.51097 46.9303 2.60236 13.7649 2.66287 17.2543 -3248.47 -12.3049 -1086.63 -4.32229 -2.30647 -4.16719 -364.793 -2445.79 6.65182 -819.55 9.69071 -85.0042 9.33686 -277.365 5884.57 714.525 2011.47 254.936 475.166 254.488 701.411 1528.6 -3433.49 -43 0 -0.187934 -0.916268 -5.15774 -9.13225 -6.92901 13.1774 -3.50754 0.00185694 -1.05358 0.00309928 -0.508593 -37.5735 -0.280705 -13.243 -1.41193 -8.41695 184.736 -10.4059 59.8795 -10.4558 32.681 -339.865 21.8642 -107.885 6.52204 -62.9098 491.061 3.01704 170.048 2.32842 104.496 -49.8476 0.0285863 -15.4267 0.295337 0.161386 0.489561 -4.2584 -1166.96 -6.18515 -404.795 -2.23993 -30.3783 -2.43447 -145.94 -4904.7 178.348 -1607.2 64.8074 187.169 66.0397 -518.915 -9493.82 384.412 -3064.51 165.89 96.466 156.953 -948.828 -629.149 -4956.2 -0.159529 -0.833216 -5.0688 -8.83148 -6.83179 12.8432 -3.20948 0.00167864 -0.956836 0.00332635 -0.453584 -35.2911 -0.272116 -12.462 -1.37135 -7.93493 180.703 -10.1136 58.5852 -10.1613 31.999 -329.599 21.2705 -104.61 6.34956 -60.993 480.808 2.94103 166.454 2.27329 102.272 -46.7274 0.0264968 -14.4143 0.286614 0.15946 0.475567 -3.94184 -1107.9 -5.99667 -384.666 -2.17222 -29.5053 -2.36132 -138.922 -4790.6 173.317 -1569.99 62.9836 181.88 64.1811 -507.019 -9215.72 373.979 -2974.55 161.371 93.939 152.679 -920.829 -596.664 -4725.76 -44 0 0.921888 -2.33145 -1.11833 4.56128 9.9488 -1.55096 16.8734 0.817547 6.98593 1.23429 5.09493 -98.4955 1.87333 -29.9615 0.919611 -16.1511 54.2821 -11.0287 19.6672 -6.92195 12.5127 184.535 15.1568 70.4094 19.72 49.4844 -671.776 4.91075 -214.01 7.33722 -123.016 231.313 7.55142 89.3572 2.65954 11.4609 2.90306 38.0901 -3119.83 39.5004 -979.491 13.3382 18.8415 13.1412 -286.511 -1914.37 216.615 -668.312 72.5015 133.503 70.6383 -242.675 5580.11 322.046 2042.68 128.083 404.904 121.041 808.504 2814.51 -281.538 0.89418 -2.27088 -1.08228 4.4279 9.67709 -1.50899 16.3854 0.794388 6.78539 1.19962 4.94943 -95.8358 1.82164 -29.1546 0.894587 -15.7174 52.6655 -10.7251 19.0838 -6.7312 12.1423 179.239 14.7347 68.3953 19.1711 48.0728 -653.176 4.77665 -208.09 7.13364 -119.614 224.711 7.33771 86.816 2.58424 11.1392 2.82098 37.0121 -3034.52 38.4106 -952.731 12.9702 18.3294 12.7787 -278.699 -1858.84 210.656 -648.944 70.5053 129.826 68.6949 -235.653 5421.09 313.07 1984.56 124.51 393.623 117.664 785.561 2734.74 -280.557 -45 0 -1.16538 2.87891 0.725944 -8.59568 -12.8008 2.88587 -20.4992 -1.35002 -7.29857 -2.50051 -4.93172 122.003 -2.45937 40.1138 -3.2431 24.0148 -28.0664 -6.27802 -8.66658 -8.86565 -5.79438 -333.54 -26.7734 -118.433 -22.9631 -78.0003 862.926 -17.9503 283.261 -12.493 169.076 -271.165 -12.2203 -94.6315 -4.12754 -22.3819 -4.3625 -34.5326 3869.79 -51.6466 1278.82 -17.0978 -67.912 -17.0525 418.955 822.44 127.572 264.386 51.4326 178.627 41.73 83.1659 -9752.42 -566.134 -3407.41 -200.634 -484.969 -196.982 -1238.21 -3191.77 244.646 -1.11845 2.83455 0.667942 -8.32424 -12.5002 2.82599 -19.8055 -1.31188 -7.05416 -2.4302 -4.76943 119.358 -2.39113 39.248 -3.15308 23.4971 -26.4536 -6.09975 -8.14597 -8.6153 -5.46374 -323.637 -26.0223 -114.927 -22.3192 -75.6985 840.74 -17.4477 275.994 -12.143 164.744 -262.572 -11.8752 -91.647 -4.0109 -21.7526 -4.23925 -33.4533 3777.83 -50.2136 1248.48 -16.6234 -66.0273 -16.5794 409.056 781.347 123.938 250.915 49.9713 173.572 40.5415 78.7837 -9468.82 -550.252 -3308.46 -195.001 -471.371 -191.452 -1202.34 -3094.05 291.733 -46 0 -1.06026 2.37793 0.598864 -7.20594 -7.97636 1.87827 -18.7805 -1.75866 -7.26205 -1.66466 -5.07202 100.526 -1.77192 31.7568 -1.69059 17.8973 -24.049 -4.60234 -12.865 -3.13838 -8.67179 -276.244 -13.2179 -99.1082 -13.9404 -64.6211 538.321 -25.254 166.692 -13.545 95.6525 -249.95 -15.7853 -92.3372 -6.03402 -15.1772 -5.76252 -36.9659 3182.28 -37.165 1024.24 -12.2231 -35.1946 -12.2332 317.047 726.175 99.2051 337.621 25.8305 69.4464 31.4468 175.596 -7990.25 -301.488 -2811.39 -124.65 -304.076 -119.877 -1040.77 -2959.08 -519.863 -1.02213 2.33344 0.557738 -6.98707 -7.78798 1.84034 -18.1862 -1.70939 -7.03614 -1.61777 -4.91646 98.1822 -1.72291 31.0244 -1.64354 17.49 -22.8166 -4.47645 -12.3201 -3.05194 -8.3172 -268.221 -12.8431 -96.237 -13.5483 -62.7533 524.43 -24.5602 162.422 -13.1731 93.2142 -242.398 -15.3431 -89.5698 -5.865 -14.7498 -5.60109 -35.8719 3103.19 -36.1372 998.905 -11.885 -34.2154 -11.8949 309.283 693.218 96.48 323.99 25.1207 67.5243 30.5816 169.307 -7761.55 -292.958 -2731.01 -121.123 -295.527 -116.487 -1011.07 -2871.78 -474.405 -47 0 0.257587 -0.0524077 0.977368 -0.462516 -1.43512 1.19834 4.99604 0.823916 2.13336 -0.0405462 1.61319 -1.6428 0.974477 0.698962 0.179134 1.42402 -26.1187 7.16442 -8.18448 2.63598 -3.16706 -8.25264 -10.9565 -8.63874 3.42632 -7.2231 105.027 4.80134 25.9286 2.20855 13.2144 71.3025 7.42172 27.8802 2.48804 -0.078702 2.5307 12.021 -41.8676 20.9227 12.5875 7.5806 3.85603 7.33602 21.8389 394.742 -143.87 121.209 -42.9763 -55.0398 -43.5976 32.2539 32.5731 -198.804 -97.6039 -74.4848 64.9174 -63.1941 -108.953 895.879 2199.67 0.265049 -0.0147554 0.917397 -0.421344 -1.4565 1.18549 4.98539 0.801529 2.11712 -0.0390585 1.59453 -0.813304 0.947992 0.941179 0.174838 1.54216 -24.7389 6.97047 -7.73838 2.56492 -2.94491 -7.55167 -10.6482 -8.24184 3.33869 -6.92839 104.352 4.67879 25.9563 2.15589 13.2971 70.4474 7.21996 27.4836 2.42043 -0.0733591 2.46197 11.8148 -23.7318 20.3541 17.9031 7.37427 3.76356 7.13651 23.1259 370.548 -139.969 113.419 -41.8099 -53.5529 -42.4171 29.8746 39.3329 -193.222 -92.3443 -72.3951 63.2383 -61.4157 -105.08 880.9 2198.74 -48 0 0.475391 -1.24088 1.2483 9.77749 10.7609 -8.55574 7.64359 0.148293 2.46758 0.991401 1.62368 -54.1561 -0.104315 -18.6026 1.19127 -11.2091 -58.7194 14.7958 -18.0748 13.7899 -9.57594 353.247 16.2591 118.28 4.42785 73.8353 -760.552 -6.848 -250.759 -1.09071 -152.414 93.202 1.32441 30.3027 0.24538 8.7248 0.460736 9.59077 -1749.31 -2.55354 -595.213 -0.862281 24.8914 -0.793025 -206.284 2001.76 -296.008 636.599 -107.508 -281.815 -98.9463 190.695 9625.59 347.955 3226.97 119.582 127.593 112.676 1088.1 1010.77 -513.687 0.422526 -1.30663 1.30955 9.42604 10.6306 -8.37612 7.0917 0.143794 2.28554 0.963045 1.50983 -54.8179 -0.102107 -18.8091 1.15662 -11.3333 -59.0826 14.3821 -18.239 13.4001 -9.71381 342.05 15.7894 114.53 4.28484 71.5027 -745.566 -6.66617 -245.845 -1.07216 -149.417 87.7017 1.28417 28.4878 0.237387 8.4753 0.446735 8.99815 -1747.54 -2.49745 -594.311 -0.843265 24.1667 -0.776039 -205.781 1987.81 -287.738 632.833 -104.506 -273.853 -96.1811 190.057 9334.03 337.959 3129.21 116.142 123.687 109.433 1055.13 957.697 -657.872 -49 0 -0.106133 -0.46653 -1.8279 0.559921 2.2356 1.30906 -2.08681 -0.487149 -1.03853 -0.0599119 -0.472893 -20.6531 -1.62717 -8.40464 -1.36823 -5.25746 59.5761 -0.123292 20.6667 2.90984 12.5251 23.1381 10.8803 7.0888 3.77366 3.38156 -158.747 8.31945 -56.4196 7.93576 -35.8774 -29.9015 -4.07181 -12.9429 -1.40085 -0.369062 -1.35955 -6.33408 -678.506 -34.6884 -258.589 -11.6941 -29.2997 -11.4763 -108.044 -1386.86 4.56855 -481.681 1.35148 -59.8938 1.39933 -172.274 726.463 191.072 228.387 66.7842 66.1808 64.0363 64.6141 -376.277 -2791.81 -0.114828 -0.481842 -1.75514 0.520085 2.22066 1.26186 -2.13415 -0.473898 -1.04462 -0.0585875 -0.480722 -20.6989 -1.58231 -8.37791 -1.33102 -5.23559 57.5481 -0.123717 19.9679 2.82659 12.0995 22.0353 10.5808 6.73865 3.66774 3.19506 -156.063 8.08627 -55.4312 7.71253 -35.2301 -30.0249 -3.96128 -12.9 -1.36276 -0.36191 -1.32251 -6.26276 -673.23 -33.7321 -255.935 -11.3718 -28.5033 -11.1599 -106.556 -1342.03 4.50376 -466.197 1.33839 -58.1946 1.38207 -166.784 697.509 185.807 219.121 64.9476 64.3167 62.2751 61.8469 -374.477 -2764.72 +1 16 139.502 341.467 -322.364 301.061 -558.213 178.025 1217.17 3.54361 407.75 5.4385 247.263 7288.81 3.25819 2433.47 7.14381 1464.12 6521.41 42.6546 2184.43 43.7376 1331.68 5674.71 94.4435 1908.97 79.4486 1165 19499.4 39.0061 6523.84 45.9529 3932.66 10627.4 31.2643 3560.23 10.7556 47.7241 11.0114 1198.66 155612 69.1093 51952.9 23.0733 152.394 23.1467 17372.6 -132455 -848.45 -44364.2 -285.628 -878.695 -280.802 -14929.1 107147 1800.09 36049.6 650.201 1511.56 632.185 12243.9 92853.9 554374 +2 0 -1.71226 1.18644 -5.72168 -14.2026 -10.1111 10.4063 -32.219 -3.14334 -12.6834 -1.51144 -8.71421 51.7426 -2.24368 11.0928 -2.35072 2.00007 161.166 -21.4398 45.2831 -10.8518 25.1564 -544.687 45.2932 -196.537 15.6181 -126.407 713.847 -33.5197 226.798 -27.8508 121.565 -452.454 -28.9448 -168.077 -9.71677 -14.666 -9.83593 -67.68 1691.56 -47.6884 432.813 -16.8424 -49.1279 -17.217 56.613 -2835.97 343.276 -787.033 117.304 172.352 117.571 -162.197 -15671.4 802.994 -5524.96 260.235 236.565 251.337 -2050.27 -5623.99 -10983.1 +3 0 -1.27018 3.71202 -0.730237 -17.6979 -20.9172 11.0011 -22.0578 -1.335 -7.30524 -3.167 -4.10006 159.891 1.60171 53.7177 -1.31133 33.0622 47.6669 -27.3828 14.3183 -29.6384 7.81344 -669.842 -64.6081 -221.594 -39.9412 -135.75 1482.57 -6.64938 486.591 -6.25031 293.817 -287.317 -12.0359 -95.4859 -3.95967 -28.4545 -4.41944 -31.4222 5165.57 34.9674 1731.93 11.419 -26.3519 11.4917 583.869 -2004.41 549.125 -638.514 187.605 586.353 173.659 -187.908 -19032.2 -1285.21 -6326.45 -415.12 -822.517 -432.244 -2093.11 -3326.85 2373.82 +4 0 1.20718 -2.15286 2.54518 15.3568 11.5486 -10.9218 21.59 1.48802 8.44632 1.01294 6.0115 -92.5985 -1.64272 -29.4332 0.426649 -15.0188 -105.828 12.6939 -22.4745 8.2745 -11.228 595.473 2.87678 207.299 17.7254 134.319 -806.053 28.4463 -251.882 19.4721 -143.174 289.342 13.2275 107.721 4.89179 9.44382 4.70798 43.4013 -2987.33 -35.3818 -965.872 -11.932 8.10691 -11.9024 -302.078 3319.73 -252.785 853.39 -73.4214 -144.876 -79.4044 116.399 17299.7 149.827 5956.66 38.3742 423.534 50.6902 2111.62 3444.06 2327.58 +5 0 -1.99803 6.61653 6.26013 -10.5883 -27.7148 -0.62483 -36.1278 -2.42942 -14.2557 -3.5189 -10.4623 278.861 -2.80108 89.3829 -1.60973 51.1707 -268.941 7.60678 -88.6845 0.241063 -53.1507 -391.569 -43.8113 -139.297 -46.4853 -97.1746 1900.06 3.10574 623.485 -10.7555 372.264 -489.536 -22.7284 -183.234 -8.4627 -32.5786 -8.99636 -74.3883 8815.53 -56.7119 2864.86 -18.6646 -31.117 -18.7669 905.804 8634.54 -135.499 2861.43 -56.3989 27.2906 -48.2942 942.058 -10857.4 -920.098 -3793.92 -339.664 -944.304 -336.895 -1383.39 -5891.85 5877.17 +6 0 3.0412 -7.13113 0.508789 21.2402 24.5232 -9.08227 54.8382 5.8606 20.3144 6.37212 13.2025 -300.791 5.38744 -97.8446 8.39789 -58.1172 1.2467 38.2501 2.2908 26.8241 -1.51967 810.399 38.5926 266.303 48.9855 169.576 -1665.91 19.0666 -542.91 26.4995 -324.79 741.239 53.5828 265.693 19.2272 58.163 19.5523 101.069 -9516.44 111.589 -3123.08 36.6414 175.549 36.5985 -1007.94 -645.642 -722.208 -255.819 -249.804 -507.677 -242.313 -110.426 23203.9 907.753 7683.61 326.71 1066.66 319.894 2524.49 8901.8 668.962 +7 0 -0.531556 4.06847 11.5973 11.8798 4.39191 -24.9162 -8.94187 -1.32612 -3.59025 -1.75803 -3.41671 170.163 -1.48152 56.0589 0.413438 32.3316 -431.93 22.7707 -142.834 20.3704 -79.3855 456.37 -8.43561 130.86 4.48822 70.787 -304.244 -48.4603 -126.147 -33.6793 -89.3064 -112.484 -12.1355 -43.3799 -5.25111 -16.3999 -5.65167 -18.3648 5337.2 -28.7704 1767.85 -7.89398 11.8103 -8.00378 582.757 12042.6 -405.605 3999.39 -137.193 -370.558 -133.112 1320.99 13163.2 -97.1505 3992.31 -109.024 140.954 -90.9239 1052.99 -1253.5 10352.1 +8 0 2.74376 -4.98831 5.15245 28.8349 30.4984 -20.2633 50.4944 4.10007 18.8177 4.38325 12.1746 -214.108 0.307813 -67.0293 3.72786 -38.0271 -150.701 44.5051 -44.8579 37.6474 -26.9595 1102.5 60.1074 368.663 43.5134 230.656 -2152.34 18.6493 -707.723 17.9426 -421.246 695.628 37.8876 249.736 12.5135 40.3533 13.2435 95.1333 -6893.23 5.47808 -2205.76 2.0604 77.7196 2.98481 -673.99 2893.06 -806.712 862.82 -278.94 -699.673 -267.048 218.839 31625 1291.64 10585.2 420.043 967.567 422.537 3558.58 8503.95 6193.78 +9 0 0.640608 0.0146049 2.88415 4.29522 -2.13348 -1.11688 11.4403 1.43383 4.42707 -0.0100667 3.52629 0.267156 1.25348 1.58617 2.42861 3.29321 -97.7102 12.1899 -26.437 1.80988 -14.5195 162.106 -66.1861 67.325 -19.9454 42.3313 143.105 17.8452 53.3579 17.1417 36.9065 153.33 12.6625 56.4793 4.48579 -0.401078 4.25059 22.5197 -2.84484 26.8272 31.5587 9.15047 51.7154 9.39432 32.2329 2412.95 -222.877 688.778 -84.607 -24.3502 -81.9307 152.237 4573.6 -1248.87 1774 -449.845 -361.086 -415.842 764.72 1827.87 5683.23 +10 0 -1.52616 3.40335 -2.09757 -15.7506 -9.43124 8.04783 -27.1519 -2.78101 -10.3831 -1.9021 -7.10569 145.793 2.44536 48.2985 -1.63452 27.5727 85.1319 -25.5721 17.4925 -13.7573 8.76856 -601.295 -7.84448 -214.192 -32.7627 -142.012 673.879 -4.83628 209.024 -6.10774 123.82 -362.485 -25.6104 -132.669 -9.43487 -17.4975 -9.20263 -51.9285 4685.01 53.016 1555.64 17.6317 -34.1121 17.5455 514.521 -2593.95 475.704 -650.457 150.049 254.87 156.385 -76.0431 -17230.9 -252.058 -6019.31 -67.6741 -711.316 -86.9269 -2191.61 -4303.78 -807.445 +11 0 -0.916136 2.40014 -1.38124 -17.8105 -20.8895 14.3461 -15.0604 0.0259635 -4.62048 -2.2469 -3.09715 102.707 -1.22472 36.5669 -3.52485 22.7972 76.8201 -17.1947 18.6581 -21.383 6.68712 -666.155 -43.0753 -229.769 -11.8224 -146.212 1453.04 -23.6663 475.235 -17.2002 288.825 -185.221 0.495168 -58.3878 0.442337 -19.3529 0.336784 -17.1623 3296.79 -25.3272 1149.4 -7.13509 -73.8676 -7.69495 416.904 -2955.21 357.358 -844.982 136.093 427.593 123.475 -187.729 -18724.2 -879.304 -6413.61 -280.586 -286.397 -275.198 -2249.37 -2019.05 769.646 +12 0 0.490027 -0.741764 0.986647 7.45855 14.2662 -8.78368 9.15998 -0.0988179 2.98464 1.33543 2.03385 -31.754 1.70524 -8.78574 2.02962 -4.29361 -21.2154 -17.8662 -10.3865 -4.78538 -5.98063 286.031 22.9748 107.735 6.31416 72.2589 -995.247 -14.526 -322.505 -0.738772 -188.124 127.832 -0.665673 42.1909 -0.0707228 11.6685 -0.298358 13.702 -1019.66 36.4482 -302.047 12.2409 43.0567 11.9308 -75.3091 99.2829 367.391 102.009 115.242 109.668 117.396 79.9121 8245 453.84 2993.45 154.785 141.513 142.608 1161.37 1579.54 1852.07 +13 0 0.37776 0.221181 2.33071 4.4966 7.56891 -7.76065 6.8062 -0.0815566 3.11051 0.134582 2.12171 9.53988 3.85398 5.76546 2.31128 4.90635 -72.0485 -13.4333 -21.704 -9.45771 -10.6354 170.881 0.587047 64.7892 4.52624 41.6551 -529.321 -7.76953 -172.904 -5.37533 -98.4419 91.9653 -1.01939 37.9367 -0.429224 0.908315 -0.451243 17.7129 308.762 81.2597 157.803 26.6759 49.1619 26.4973 89.6278 1555.13 267.351 476.705 90.6937 191.586 87.641 130.435 4875.44 9.63979 1784.05 30.3668 87.3979 20.2535 716.761 1104.55 4410.39 +14 0 0.798816 -2.77115 0.976132 20.2624 18.5938 -14.9692 12.3815 0.231409 3.89383 1.72379 2.46808 -119.295 -2.28627 -43.314 1.57561 -26.7271 -74.4515 31.3442 -20.0856 28.3389 -11.4825 742.847 51.1614 248.982 25.5107 158.005 -1311.48 -1.66915 -422.594 5.05656 -256.493 141.827 1.73302 45.3148 0.593481 14.584 0.728743 13.8016 -3851.69 -49.3618 -1360.3 -16.333 32.9032 -16.6841 -504.507 3308.78 -643.889 1009.19 -217.859 -581.38 -208.511 273.159 20448.6 1034.29 6848.3 381.919 540.576 356.627 2302.85 1416.52 -3080.31 +15 0 -0.741996 1.73418 -1.10928 -13.1259 -19.813 12.8203 -13.0665 -0.325837 -4.70584 -1.44859 -2.93759 73.9783 -1.09844 23.6504 -2.34293 14.2212 24.1912 5.01978 7.40005 -3.88683 3.54626 -484.753 -29.9707 -168.082 -17.5196 -107.064 1386.63 18.6252 445.399 9.43615 262.951 -172.598 -2.71354 -60.6142 -1.07493 -12.3723 -0.964495 -22.3242 2367.34 -23.4512 767.913 -8.18451 -49.6024 -7.88579 241.869 -92.3504 -88.7983 -19.784 -28.0913 76.7181 -31.4575 -1.38423 -13444.5 -654.734 -4606.57 -241.513 -398.394 -221.937 -1617.54 -2026.92 -867.526 +16 0 -0.372246 0.975509 -0.839743 -11.4258 -9.01447 10.4901 -5.76355 0.174164 -2.95877 0.438347 -2.32213 41.7925 0.611914 14.2277 1.54308 7.15601 45.7004 -8.45185 4.78009 -4.13162 4.11594 -422.968 -33.5041 -139.29 -26.792 -86.8866 624.531 -7.96431 202.399 -6.61835 123.625 -66.0888 1.6607 -30.9924 0.508964 4.02753 0.429973 -16.3164 1343.07 13.1926 454.152 4.03357 33.2714 4.25857 155.642 -1756.53 193.023 -369.313 45.0093 99.7628 52.8619 21.0657 -11743.8 -676.051 -3885.33 -267.699 -534.43 -243.764 -1274.9 -662.706 253.544 +17 0 -2.33734 4.28617 -5.40334 -28.5204 -26.7845 20.3813 -42.0452 -2.73406 -15.335 -3.62383 -10.4198 183.96 0.759292 57.6643 -3.32366 31.5124 189.348 -43.2541 60.4641 -35.2538 35.3065 -1089.78 -21.1777 -373.762 -21.3873 -231.516 1886.96 -7.01382 621.894 -13.827 369.373 -566.792 -25.2053 -200.825 -7.94209 -33.0579 -8.70113 -74.8644 5922.29 16.7609 1897.25 4.72709 -69.5068 4.75598 581.249 -4865.46 803.673 -1565.21 279.436 671.82 266.699 -487.979 -31243.1 -523.2 -10637.6 -156.807 -535.497 -165.838 -3695.18 -6786.83 -4925.83 +18 0 -0.958193 0.869727 -1.87082 -1.91227 5.24627 -4.02202 -18.002 -3.60543 -6.88436 -0.683719 -4.84816 38.0776 -0.149863 11.523 -1.21541 4.97609 58.173 -31.2032 14.5709 -12.5074 7.15534 -68.1952 15.5661 -24.7301 -16.9064 -13.9864 -358.385 -17.997 -114.364 -12.4853 -69.9969 -252.543 -32.8627 -92.1219 -12.0899 -6.83974 -11.4961 -35.9892 1249.51 -2.73776 391.428 -1.28943 -25.2804 -1.24213 113.531 -1261.09 577.986 -320.615 170.235 220.546 185.626 -41.7255 -1789.31 257.889 -632.491 110.151 -345.224 78.5544 -231.644 -3137.29 -5006.35 +19 0 0.695862 -0.236563 3.51622 0.146266 -4.93615 -0.453425 13.0472 2.63692 5.10352 1.31655 2.8568 -10.7555 2.52574 0.00673139 3.38008 0.718782 -100.715 15.57 -38.9766 2.12928 -25.7757 -6.62801 -13.2192 12.0541 3.26306 11.3018 335.246 -20.756 131.606 -18.1383 86.5766 182.832 23.6434 67.4445 8.70436 11.5717 8.23308 26.9464 -365.403 53.5731 -45.4104 18.1833 72.0855 18.6572 36.4484 1860.01 -266.04 728.747 -84.7152 -24.2567 -88.0416 314.512 -554.55 -279.011 89.4833 -72.3871 41.7255 -73.9347 226.206 2270.51 5736.63 +20 0 1.18851 -2.50835 1.15634 11.1965 22.6055 -9.98576 22.3101 1.21123 8.29644 2.24728 5.15491 -107.568 1.38393 -31.1256 0.643621 -17.2548 -10.5679 -6.64442 -5.37679 7.1786 0.165642 413.012 38.93 138.037 30.4346 90.2965 -1603.77 -17.4479 -530.108 -9.12816 -314.109 312.593 11.338 111.928 3.6035 20.6442 3.95616 42.2194 -3460.3 29.2435 -1052.77 10.0485 12.3332 10.3623 -283.644 -762.877 150.435 -219.447 48.2436 -137.629 50.2591 -50.4715 11431.5 750.373 3819.36 239.637 587.077 240.29 1275.92 3877.11 1931 +21 0 -1.39413 2.08146 -6.07815 -15.4958 -9.34706 14.357 -24.583 -3.69033 -7.95127 -3.95011 -3.84742 88.943 -1.67408 28.8209 -6.50953 19.6181 224.196 -49.1316 79.3007 -34.5966 51.3779 -567.36 -23.2803 -187.333 -14.6081 -119.247 662.339 28.9855 211.587 9.04458 129.83 -325.275 -32.6645 -106.381 -11.5439 -34.6488 -11.2364 -33.7948 2851.08 -35.6118 932.883 -12.0108 -138.465 -12.1993 299.213 -6177.36 942.294 -2153.94 323.299 661.606 313.452 -781.324 -15591.6 -496.5 -5172.93 -172.367 -328.186 -161.557 -1706.7 -3827.7 -4775.52 +22 0 0.764179 -1.0724 2.37691 7.68725 1.43364 -5.6174 13.7376 1.57799 5.93308 0.387275 3.8656 -46.2382 0.0304574 -14.0425 -0.0760348 -7.27991 -94.9782 13.7514 -18.4944 4.40825 -10.5067 286.287 24.6956 94.9673 31.521 59.2511 -106.945 30.3116 -27.3819 14.3093 -15.892 185.159 14.129 73.6979 5.25628 3.86078 5.01849 32.456 -1495.06 0.190577 -469.337 0.00211112 -2.19433 -0.115788 -136.69 2860.27 -274.498 697.391 -77.0213 -79.8251 -82.6759 59.5912 8037.02 476.086 2678.03 184.342 607.906 171.818 889.82 2217.67 2504.32 +23 0 0.72891 1.48161 7.88401 7.4067 -3.80681 -10.1697 14.2379 1.97781 5.40153 0.517409 3.74069 63.369 1.93355 26.2279 3.15109 19.2268 -274.263 12.6702 -85.4614 0.489418 -50.0357 284.555 -97.8515 102.622 -55.148 58.2574 256.991 39.5333 99.7697 30.728 74.1665 205.958 18.1133 74.6569 5.888 5.38239 5.9065 28.8636 2032.85 41.7721 786.813 14.8289 67.89 14.496 335.288 7004.81 -183.888 2227.2 -75.6644 34.5836 -75.4118 672.811 8196.89 -1825.71 2887.93 -676.318 -1011.15 -631.975 1072.55 2621.66 11170.4 +24 0 0.898291 -2.937 1.20522 18.5486 21.6475 -14.9048 14.6454 -0.0568107 5.548 1.39003 3.52548 -125.9 -0.750872 -43.1316 2.08745 -27.0967 -62.528 23.7913 -17.5389 20.8048 -8.52511 693.992 60.6708 230.068 30.1556 145.588 -1533.44 -9.96574 -501.115 -4.92399 -303.603 178.345 -0.677405 65.0999 -0.600092 11.9968 -0.133126 25.5382 -4048.23 -16.8345 -1374.7 -5.43608 43.569 -5.46187 -475.272 2281.9 -499.176 692.938 -165.918 -434.538 -156.203 184.012 19485.3 1251.73 6479.93 438.762 654.858 427.77 2145.14 1921.22 -2373.07 +25 0 0.970125 -1.22421 2.90229 8.98026 11.5265 -8.38794 17.2684 1.43509 6.65823 0.993207 4.83125 -51.8921 3.2853 -14.8304 3.36107 -7.33987 -89.8458 7.10647 -28.7317 6.9161 -12.8899 335.704 3.79992 112.733 17.5049 73.4104 -811.327 -15.36 -279.924 -8.19889 -171.305 230.424 12.3351 84.7452 4.2662 8.46925 4.11229 33.6872 -1650.04 69.7654 -497.898 23.5956 71.072 23.1538 -130.813 1920.93 -142.975 627.824 -48.2248 -139.536 -48.4149 200.589 9428.88 123.534 3162.29 36.7642 366.91 41.4941 1065.37 2732.04 4552.34 +26 0 1.33923 -6.72204 -11.0406 6.63456 19.6351 8.87328 21.915 1.04511 8.28231 3.40615 6.29086 -280.911 2.17935 -94.4898 2.06491 -57.2502 435.157 -16.6988 145.849 -8.86302 85.8564 258.977 53.4062 104.567 29.9242 78.2881 -1335.2 25.603 -430.371 18.629 -256.856 267.943 9.15156 98.0696 4.57267 29.7621 4.59517 38.8593 -8804.59 41.5481 -2956.19 10.9349 39.4448 12.0322 -999.806 -12896.3 324.265 -4322.48 102.608 155.354 101.416 -1453.11 7578.83 1075.9 2895.35 423.374 611.722 388.168 1215.57 2899.31 -11825.7 +27 0 -2.31383 6.62101 2.18999 -20.0021 -26.4017 8.63101 -39.8755 -2.73551 -15.0573 -4.34809 -10.9882 277.61 -4.21446 91.1313 -7.6922 53.0552 -88.2954 -10.9008 -30.1854 -9.31138 -15.847 -768.048 -20.8092 -260.718 -21.6537 -168.078 1821.96 -12.8241 590.372 -31.9021 352.219 -515.452 -24.5057 -187.591 -9.02227 -38.7675 -9.55825 -73.3301 8730.99 -85.0303 2883.63 -26.7997 -160.057 -27.1397 943.615 2670.52 219.501 905.068 94.4967 195.007 82.1024 312.427 -22139.8 -542.992 -7512.26 -188.545 -529.329 -197.078 -2593.62 -5923.26 3545.88 +28 0 -2.26185 5.54192 3.75498 -7.58551 -7.09441 -5.62459 -39.6915 -4.60884 -15.8461 -4.1181 -11.0898 230.729 -7.02875 71.8706 -7.20852 41.3305 -181.462 -0.592952 -59.9345 8.06334 -31.7522 -301.193 -16.4237 -110.982 -20.8084 -70.4055 477.874 -44.0572 125.33 -31.5415 64.6046 -522.193 -40.7375 -197.354 -15.7017 -36.7498 -15.5684 -81.8338 7204.02 -144.359 2297.23 -45.2235 -149.444 -45.7651 696.547 6411.8 1.13019 2117.41 -7.44682 -180.14 7.21151 696.491 -8943.12 -401.13 -3204.05 -219.747 -470.34 -193.806 -1241.45 -6104.72 37.4 +29 0 -0.171678 1.02352 0.520358 -9.17628 -21.7732 12.713 -3.6333 2.48233 -2.45729 0.552272 -2.15331 43.1898 -1.27955 11.3692 3.03935 4.85555 -39.7982 31.9697 -18.7663 12.1558 -14.26 -339.688 -22.6666 -110.002 -10.9076 -71.2476 1517.74 -26.5447 495.232 -9.9914 293.205 -55.9156 21.548 -29.7148 8.16992 4.4317 7.49011 -17.2044 1366.97 -27.1891 391.316 -9.78575 65.5701 -9.63858 87.6465 1772.99 -634.698 703.955 -200.876 -225.88 -203.899 310.279 -9439.08 -490.413 -3080.94 -187.087 -248.97 -154.437 -980.045 -748.191 1623.74 +30 0 1.56701 -3.91171 0.146035 14.2096 23.3338 -8.06204 28.4426 2.11564 9.24294 4.2383 5.57443 -167.772 1.75602 -55.4289 3.35827 -34.3558 6.02831 17.8811 0.157516 24.0576 2.61552 536.449 42.9256 189.41 29.5565 124.538 -1621.83 25.773 -521.383 19.9412 -307.527 386.818 19.1795 127.128 6.39531 38.0875 6.64191 41.0822 -5397.13 36.5937 -1789.66 12.7242 68.893 12.8181 -590.541 -491.403 -335.31 -129.092 -120.316 -458.397 -110.136 -20.6412 15178.8 924.328 5279.76 320.683 648.436 311.957 1905.97 4672.1 -142.59 +31 0 -0.580341 0.48589 -1.85813 -2.84407 -5.01386 3.24597 -10.7453 -1.18844 -4.86794 -0.152352 -3.22483 21.8291 -2.92703 4.51781 -1.75989 1.38135 36.2405 -4.11563 10.7882 1.62477 5.07624 -102.081 -7.01153 -41.2406 -19.4191 -28.3614 377.592 11.3091 126.374 7.74077 72.7914 -148.922 -10.506 -60.8242 -3.86978 -1.20233 -3.73222 -28.1079 733.6 -61.6895 185.745 -20.5091 -36.9759 -20.9665 21.7956 17.6694 55.3423 25.3966 18.0986 -43.2815 13.7406 20.4444 -2737.33 -99.5115 -1047.98 -55.3238 -352.931 -61.6403 -447.674 -1831.43 -4048.68 +32 0 2.77773 -6.91402 -3.07795 14.7101 28.6219 -1.53738 50.1644 3.44035 19.1057 5.08931 13.5469 -291.345 7.25568 -92.1401 5.30338 -52.3611 153.404 9.19415 48.8266 14.3355 28.7933 553.101 52.3495 194.314 48.2989 128.279 -1937.56 25.2724 -642.416 22.2785 -383.208 678.794 31.5802 247.936 10.6663 46.6934 11.7402 97.0476 -9208.51 150.754 -2966.37 49.1889 109.015 49.7319 -920.224 -5535.72 -200.139 -1805.54 -76.3708 -302.302 -67.9587 -576.576 15618.7 1140.34 5417.41 413.112 1030.23 411.439 1943.98 8157.13 -364.281 +33 0 -1.39811 5.94513 8.68763 -9.23292 -25.4721 -2.80624 -24.7888 -0.41863 -9.52962 -3.21993 -7.02631 250.337 -1.45098 82.2797 0.308138 47.9485 -337.917 20.9755 -114.467 5.62695 -64.8827 -350.024 -36.0736 -130.343 -25.0379 -89.9252 1729.12 -35.6233 552.477 -42.2387 322.552 -329.63 -4.42313 -121.542 -1.91631 -29.7957 -2.66092 -48.5309 7906.32 -28.2943 2613.6 -8.51356 9.97394 -8.98282 856.85 9859.31 -391.298 3325.19 -125.968 -83.0025 -128.288 1135.58 -9968.25 -798.393 -3595.86 -302.126 -551.726 -291.847 -1391.21 -3896.15 9080.68 +34 0 2.08373 -5.31569 -3.14157 9.36999 6.65707 3.87441 36.904 4.5791 14.3704 3.83715 10.0602 -222.148 4.39504 -70.4482 4.69621 -40.1235 132.375 13.9786 48.6921 2.95899 25.3866 357.683 -4.41247 126.713 9.88817 80.4312 -444.915 61.9584 -124.256 40.6385 -68.4779 490.361 41.7877 182.124 15.9587 35.373 15.8618 73.3037 -6962.08 90.194 -2246.6 28.6017 97.51 28.8722 -699.23 -4168.13 -263.828 -1483.91 -83.49 -60.533 -92.5532 -557.203 10266 20.8896 3582.24 49.968 271.636 52.1531 1311.8 5793.57 -1264.72 +35 0 -2.6984 7.24283 2.27291 -19.8476 -23.6576 4.80696 -46.377 -5.05396 -16.6451 -5.93598 -11.0985 303.114 -5.4782 100.527 -9.76625 60.8064 -94.8604 -27.7265 -31.3827 -21.0517 -17.1791 -762.968 -37.2779 -258.45 -29.0252 -166.79 1602.91 -3.27977 523.892 -25.9637 314.716 -597.815 -44.6113 -210.04 -16.5864 -52.4387 -16.6383 -77.4623 9515.03 -111.58 3163.7 -34.2573 -203.853 -35.0187 1049.93 2973.96 564.364 981.035 204.942 415.149 193.616 322.344 -22023.5 -872.668 -7452.03 -306.761 -675.99 -302.287 -2559.64 -6849.81 2498.98 +36 0 2.12574 -6.42117 -4.65951 12.8321 26.8807 -3.62204 37.4163 3.01937 14.8605 3.77276 10.6688 -268.996 5.994 -85.8578 5.49788 -49.9498 215.354 -9.54095 74.0467 -4.47039 45.7345 489.522 45.491 166.877 42.1862 109.877 -1834.34 4.74807 -600.93 6.52763 -359.439 493.825 26.8309 185.902 10.4966 33.4599 10.4411 76.379 -8452.69 123.181 -2739.19 39.083 112.996 39.336 -861.37 -7366.4 178.119 -2500.59 60.0074 84.0437 58.3396 -864.186 14037.3 951.744 4770.27 356.293 864.794 342.347 1650.36 5792.23 -3705.29 +37 0 1.35159 -6.065 -10.325 -1.62631 7.81991 17.2677 23.0934 2.70301 8.71389 3.31228 7.00422 -253.621 2.57719 -83.9823 3.70018 -49.6367 419.871 -9.14188 131.111 -9.02343 73.6889 -67.3366 7.14854 -8.3748 6.53821 3.61416 -529.699 21.4804 -156.553 25.2446 -87.3299 295.79 24.1267 107.789 9.82985 29.536 9.91331 42.4211 -7955.06 50.2532 -2642.44 14.1843 74.3091 15.1403 -875.564 -12884.9 182.485 -4113.12 58.2087 170.681 46.5647 -1249.32 -2081.54 146.693 -430.492 114.295 124.52 99.05 46.6528 3365.82 -9589.49 +38 0 0.327753 -1.9509 0.0584017 12.7669 14.2743 -9.90736 4.45012 -0.163248 0.829444 1.26778 0.344361 -83.5574 -1.54085 -32.0338 1.75543 -21.5184 -31.2758 30.7146 -11.4552 24.5075 -6.73558 467.158 30.3497 153.486 4.00851 98.3336 -989.05 -20.0361 -329.292 3.40456 -203.057 41.8192 -1.44322 8.18834 -0.544424 10.8373 -0.411669 -1.09028 -2684.17 -33.1528 -984.339 -10.9511 36.2234 -10.8212 -387.974 1817.08 -628.316 621.497 -216.003 -505.639 -206.754 221.077 12827.3 638.59 4237.73 255.983 134.009 215.176 1384.06 297.44 -4075.85 +39 0 -0.537498 1.89525 -0.732685 -14.4423 -27.9622 17.8285 -9.20675 0.735686 -3.95641 -0.389223 -3.0773 80.7605 -2.18873 25.6908 -0.842765 14.1841 13.3489 13.3003 -3.13299 2.76711 -7.85798 -527.355 -35.4252 -178.099 -12.0713 -118.193 1952.22 22.2587 640.312 12.9805 382.505 -118.426 6.56542 -47.0628 2.04733 -3.09345 2.17143 -20.7041 2581.43 -45.7924 834.344 -14.8361 -16.4577 -15.0094 260.656 101.816 -255.901 188.542 -85.1912 -49.959 -86.2953 165.548 -14450.3 -739.838 -4860.73 -295.215 -298.852 -252.642 -1645.67 -1355.81 1177.27 +40 0 0.472547 -0.643103 1.89148 12.3921 9.61251 -11.5542 7.75187 -0.182751 3.70196 -0.107242 2.31215 -27.0847 0.612186 -8.30277 -0.336351 -4.54092 -78.2104 5.28192 -13.6283 2.69542 -7.17848 467.86 13.2084 158.677 11.5028 97.5954 -676.428 23.1482 -209.45 8.7223 -122.017 95.1502 -1.79503 41.3525 -0.648781 -1.00362 -0.590204 20.2576 -855.56 12.6606 -270.024 4.23645 -7.50445 4.18883 -79.832 2420.13 -125.725 553.995 -31.9787 -61.8264 -35.2332 22.1371 13258.4 337.418 4476.03 124.525 283.133 115.958 1529.45 1035.35 1768.81 +41 0 -2.40959 6.28703 2.64996 -9.77168 -16.2258 -3.39336 -43.731 -4.22763 -16.6517 -4.7045 -11.0272 266.628 -2.58272 84.7782 -2.8542 49.672 -127.126 -27.4274 -35.8388 -19.0385 -20.7052 -375.273 -74.0239 -124.776 -68.1886 -86.1742 1113.43 1.84614 366.413 -2.15781 216.974 -594.603 -38.4445 -217.088 -13.3495 -43.0422 -14.1305 -85.0108 8481.42 -53.7336 2741.3 -19.0828 -58.4176 -18.9143 856.958 4454.24 546.337 1360.2 175.266 393.624 171.522 373.695 -10841.2 -1465.82 -3625.51 -552.793 -1332.12 -533.04 -1215.66 -7179.44 1354.09 +42 0 1.23696 -4.89658 -5.3795 11.0413 20.0586 -1.01802 21.207 1.47105 7.61205 3.08435 4.86125 -207.038 -1.11358 -69.3014 -0.145401 -41.515 189.783 -2.18261 63.1888 7.59692 31.4375 418.958 70.8797 143.73 47.0552 96.4346 -1366.35 9.19544 -439.542 23.7668 -259.289 272.686 13.2142 95.7928 5.28121 27.9317 5.40405 35.202 -6566.02 -24.9434 -2196.39 -8.76199 -4.65794 -8.44744 -737.354 -4980.48 13.3887 -1668.91 19.6206 -172.548 18.9038 -564.824 11953.7 1449.73 4085.97 517.257 964.114 516.343 1424.77 3116.57 -6876.39 +43 0 -0.347463 -1.74948 -10.2265 -17.9637 -13.7608 26.0206 -6.71702 0.00353559 -2.01042 0.00642563 -0.962177 -72.8645 -0.552821 -25.705 -2.78329 -16.3519 365.439 -20.5195 118.465 -20.6171 64.68 -669.464 43.1347 -212.495 12.8716 -123.903 971.869 5.95807 336.502 4.60171 206.768 -96.5751 0.0550831 -29.841 0.581951 0.320846 0.965128 -8.20024 -2274.86 -12.1818 -789.461 -4.41215 -59.8836 -4.79579 -284.862 -9695.3 351.664 -3177.19 127.791 369.05 130.221 -1025.93 -18709.5 758.391 -6039.05 327.261 190.405 309.632 -1869.66 -1225.81 -9681.96 +44 0 1.81607 -4.60233 -2.20061 8.98917 19.6259 -3.05995 33.2588 1.61194 13.7713 2.4339 10.0444 -194.331 3.69497 -59.1161 1.8142 -31.8685 106.948 -21.7538 38.751 -13.6532 24.6549 363.774 29.8915 138.805 38.891 97.5572 -1324.95 9.6874 -422.1 14.4709 -242.63 456.024 14.8891 176.173 5.24378 22.6 5.72405 75.1022 -6154.35 77.911 -1932.22 26.3085 37.1709 25.92 -565.21 -3773.22 427.271 -1317.26 143.007 263.329 139.333 -478.328 11001.2 635.116 4027.23 252.594 798.528 238.706 1594.07 5549.25 -562.095 +45 0 -2.28383 5.71347 1.39389 -16.9199 -25.301 5.71186 -40.3047 -2.66191 -14.3527 -4.93071 -9.70116 241.361 -4.85049 79.3619 -6.39618 47.5119 -54.52 -12.3778 -16.8126 -17.4809 -11.2581 -657.178 -52.7957 -233.359 -45.2823 -153.699 1703.67 -35.398 559.255 -24.636 333.821 -533.737 -24.0955 -186.278 -8.13845 -44.1344 -8.60176 -67.9859 7647.63 -101.86 2527.3 -33.7212 -133.939 -33.6319 828.011 1603.79 251.51 515.3 101.404 352.198 82.2715 161.95 -19221.2 -1116.39 -6715.87 -395.635 -956.34 -388.434 -2440.55 -6285.82 536.379 +46 0 -2.08239 4.71136 1.1566 -14.193 -15.7643 3.71861 -36.9667 -3.46806 -14.2982 -3.28243 -9.98848 198.709 -3.49483 62.7812 -3.33413 35.3873 -46.8656 -9.07879 -25.1851 -6.19032 -16.989 -544.465 -26.061 -195.345 -27.4887 -127.374 1062.75 -49.8142 329.114 -26.7181 188.867 -492.348 -31.1283 -181.907 -11.899 -29.9271 -11.3636 -72.8378 6285.46 -73.3022 2023.15 -24.1081 -69.4101 -24.1281 626.329 1419.39 195.685 661.611 50.9512 136.971 62.0284 344.904 -15751.8 -594.446 -5542.4 -245.772 -599.603 -236.364 -2051.84 -5830.86 -994.268 +47 0 0.522636 -0.067163 1.89477 -0.88386 -2.89163 2.38384 9.98143 1.62545 4.25047 -0.0796047 3.20772 -2.4561 1.92247 1.64014 0.353972 2.96617 -50.8576 14.1349 -15.9229 5.2009 -6.11197 -15.8043 -21.6047 -16.8806 6.76501 -14.1515 209.378 9.48013 51.885 4.36444 26.5115 141.75 14.6417 55.3639 4.90848 -0.152061 4.99267 23.8357 -65.5993 41.2769 30.4906 14.9549 7.61959 14.4725 44.9648 765.289 -283.839 234.628 -84.7862 -108.593 -86.0147 62.1286 71.906 -392.025 -189.948 -146.88 128.156 -124.61 -214.033 1776.78 4398.41 +48 0 0.897917 -2.54751 2.55785 19.2035 21.3915 -16.9319 14.7353 0.292086 4.75312 1.95445 3.13352 -108.974 -0.206422 -37.4117 2.34789 -22.5424 -117.802 29.178 -36.3138 27.19 -19.2897 695.297 32.0485 232.811 8.71269 145.338 -1506.12 -13.5142 -496.603 -2.16286 -301.831 180.904 2.60858 58.7905 0.482766 17.2001 0.907472 18.5889 -3496.85 -5.05099 -1189.52 -1.70555 49.0581 -1.56906 -412.065 3989.57 -583.746 1269.43 -212.013 -555.668 -195.127 380.752 18959.6 685.915 6356.17 235.724 251.28 222.109 2143.24 1968.47 -1171.56 +49 0 -0.220961 -0.948372 -3.58304 1.08001 4.45625 2.57092 -4.22096 -0.961047 -2.08315 -0.118499 -0.953615 -41.352 -3.20948 -16.7826 -2.69925 -10.4931 117.124 -0.247009 40.6346 5.73642 24.6245 45.1734 21.4611 13.8275 7.4414 6.57662 -314.81 16.4057 -111.851 15.6483 -71.1075 -59.9264 -8.03309 -25.8428 -2.76361 -0.730972 -2.68206 -12.5968 -1351.74 -68.4205 -514.525 -23.0659 -57.803 -22.6362 -214.599 -2728.9 9.07232 -947.878 2.68987 -118.088 2.7814 -339.058 1423.97 376.878 447.508 131.732 130.497 126.311 126.461 -750.755 -5556.53 diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat index bc06cf7c61..27d079f0b3 100644 --- a/examples/PACKAGES/pod/Ta/pod.ldd.dat +++ b/examples/PACKAGES/pod/Ta/pod.ldd.dat @@ -1,53 +1,53 @@ # Time-averaged data for fix ldd # TimeStep Number-of-rows -# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] c_ldd[459] c_ldd[460] c_ldd[461] c_ldd[462] c_ldd[463] c_ldd[464] c_ldd[465] c_ldd[466] c_ldd[467] c_ldd[468] c_ldd[469] c_ldd[470] c_ldd[471] c_ldd[472] c_ldd[473] c_ldd[474] c_ldd[475] c_ldd[476] c_ldd[477] c_ldd[478] c_ldd[479] c_ldd[480] c_ldd[481] c_ldd[482] c_ldd[483] c_ldd[484] c_ldd[485] c_ldd[486] c_ldd[487] c_ldd[488] c_ldd[489] c_ldd[490] c_ldd[491] c_ldd[492] c_ldd[493] c_ldd[494] c_ldd[495] c_ldd[496] c_ldd[497] c_ldd[498] c_ldd[499] c_ldd[500] c_ldd[501] c_ldd[502] c_ldd[503] c_ldd[504] c_ldd[505] c_ldd[506] c_ldd[507] c_ldd[508] c_ldd[509] c_ldd[510] c_ldd[511] c_ldd[512] c_ldd[513] c_ldd[514] c_ldd[515] c_ldd[516] c_ldd[517] c_ldd[518] c_ldd[519] c_ldd[520] c_ldd[521] c_ldd[522] c_ldd[523] c_ldd[524] c_ldd[525] c_ldd[526] c_ldd[527] c_ldd[528] c_ldd[529] c_ldd[530] c_ldd[531] c_ldd[532] c_ldd[533] c_ldd[534] c_ldd[535] c_ldd[536] c_ldd[537] c_ldd[538] c_ldd[539] c_ldd[540] c_ldd[541] c_ldd[542] c_ldd[543] c_ldd[544] c_ldd[545] c_ldd[546] c_ldd[547] c_ldd[548] c_ldd[549] c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] c_ldd[977] c_ldd[978] c_ldd[979] c_ldd[980] c_ldd[981] c_ldd[982] c_ldd[983] c_ldd[984] c_ldd[985] c_ldd[986] c_ldd[987] c_ldd[988] c_ldd[989] c_ldd[990] c_ldd[991] c_ldd[992] c_ldd[993] c_ldd[994] c_ldd[995] c_ldd[996] c_ldd[997] c_ldd[998] c_ldd[999] c_ldd[1000] c_ldd[1001] c_ldd[1002] c_ldd[1003] c_ldd[1004] c_ldd[1005] c_ldd[1006] c_ldd[1007] c_ldd[1008] c_ldd[1009] c_ldd[1010] c_ldd[1011] c_ldd[1012] c_ldd[1013] c_ldd[1014] c_ldd[1015] c_ldd[1016] c_ldd[1017] c_ldd[1018] c_ldd[1019] c_ldd[1020] c_ldd[1021] c_ldd[1022] c_ldd[1023] c_ldd[1024] c_ldd[1025] c_ldd[1026] c_ldd[1027] c_ldd[1028] c_ldd[1029] c_ldd[1030] c_ldd[1031] c_ldd[1032] c_ldd[1033] c_ldd[1034] c_ldd[1035] c_ldd[1036] c_ldd[1037] c_ldd[1038] c_ldd[1039] c_ldd[1040] c_ldd[1041] c_ldd[1042] c_ldd[1043] c_ldd[1044] c_ldd[1045] c_ldd[1046] c_ldd[1047] c_ldd[1048] c_ldd[1049] c_ldd[1050] c_ldd[1051] c_ldd[1052] c_ldd[1053] c_ldd[1054] c_ldd[1055] c_ldd[1056] c_ldd[1057] c_ldd[1058] c_ldd[1059] c_ldd[1060] c_ldd[1061] c_ldd[1062] c_ldd[1063] c_ldd[1064] c_ldd[1065] c_ldd[1066] c_ldd[1067] c_ldd[1068] c_ldd[1069] c_ldd[1070] c_ldd[1071] c_ldd[1072] c_ldd[1073] c_ldd[1074] c_ldd[1075] c_ldd[1076] c_ldd[1077] c_ldd[1078] c_ldd[1079] c_ldd[1080] c_ldd[1081] c_ldd[1082] c_ldd[1083] c_ldd[1084] c_ldd[1085] c_ldd[1086] c_ldd[1087] c_ldd[1088] c_ldd[1089] c_ldd[1090] c_ldd[1091] c_ldd[1092] c_ldd[1093] c_ldd[1094] c_ldd[1095] c_ldd[1096] c_ldd[1097] c_ldd[1098] c_ldd[1099] c_ldd[1100] c_ldd[1101] c_ldd[1102] c_ldd[1103] c_ldd[1104] c_ldd[1105] c_ldd[1106] c_ldd[1107] c_ldd[1108] c_ldd[1109] c_ldd[1110] c_ldd[1111] c_ldd[1112] c_ldd[1113] c_ldd[1114] c_ldd[1115] c_ldd[1116] c_ldd[1117] c_ldd[1118] c_ldd[1119] c_ldd[1120] c_ldd[1121] c_ldd[1122] c_ldd[1123] c_ldd[1124] c_ldd[1125] c_ldd[1126] c_ldd[1127] c_ldd[1128] c_ldd[1129] c_ldd[1130] c_ldd[1131] c_ldd[1132] c_ldd[1133] c_ldd[1134] c_ldd[1135] c_ldd[1136] c_ldd[1137] c_ldd[1138] c_ldd[1139] c_ldd[1140] c_ldd[1141] c_ldd[1142] c_ldd[1143] c_ldd[1144] c_ldd[1145] c_ldd[1146] c_ldd[1147] c_ldd[1148] c_ldd[1149] c_ldd[1150] c_ldd[1151] c_ldd[1152] c_ldd[1153] c_ldd[1154] c_ldd[1155] c_ldd[1156] c_ldd[1157] c_ldd[1158] c_ldd[1159] c_ldd[1160] c_ldd[1161] c_ldd[1162] c_ldd[1163] c_ldd[1164] c_ldd[1165] c_ldd[1166] c_ldd[1167] c_ldd[1168] c_ldd[1169] c_ldd[1170] c_ldd[1171] c_ldd[1172] c_ldd[1173] c_ldd[1174] c_ldd[1175] c_ldd[1176] c_ldd[1177] c_ldd[1178] c_ldd[1179] c_ldd[1180] c_ldd[1181] c_ldd[1182] c_ldd[1183] c_ldd[1184] c_ldd[1185] c_ldd[1186] c_ldd[1187] c_ldd[1188] c_ldd[1189] c_ldd[1190] c_ldd[1191] c_ldd[1192] c_ldd[1193] c_ldd[1194] c_ldd[1195] c_ldd[1196] c_ldd[1197] c_ldd[1198] c_ldd[1199] c_ldd[1200] c_ldd[1201] c_ldd[1202] c_ldd[1203] c_ldd[1204] c_ldd[1205] c_ldd[1206] c_ldd[1207] c_ldd[1208] c_ldd[1209] c_ldd[1210] c_ldd[1211] c_ldd[1212] c_ldd[1213] c_ldd[1214] c_ldd[1215] c_ldd[1216] c_ldd[1217] c_ldd[1218] c_ldd[1219] c_ldd[1220] c_ldd[1221] c_ldd[1222] c_ldd[1223] c_ldd[1224] c_ldd[1225] c_ldd[1226] c_ldd[1227] c_ldd[1228] c_ldd[1229] c_ldd[1230] c_ldd[1231] c_ldd[1232] c_ldd[1233] c_ldd[1234] c_ldd[1235] c_ldd[1236] c_ldd[1237] c_ldd[1238] c_ldd[1239] c_ldd[1240] c_ldd[1241] c_ldd[1242] c_ldd[1243] c_ldd[1244] c_ldd[1245] c_ldd[1246] c_ldd[1247] c_ldd[1248] c_ldd[1249] c_ldd[1250] c_ldd[1251] c_ldd[1252] c_ldd[1253] c_ldd[1254] c_ldd[1255] c_ldd[1256] c_ldd[1257] c_ldd[1258] c_ldd[1259] c_ldd[1260] c_ldd[1261] c_ldd[1262] c_ldd[1263] c_ldd[1264] c_ldd[1265] c_ldd[1266] c_ldd[1267] c_ldd[1268] c_ldd[1269] c_ldd[1270] c_ldd[1271] c_ldd[1272] c_ldd[1273] c_ldd[1274] c_ldd[1275] c_ldd[1276] c_ldd[1277] c_ldd[1278] c_ldd[1279] c_ldd[1280] c_ldd[1281] c_ldd[1282] c_ldd[1283] c_ldd[1284] c_ldd[1285] c_ldd[1286] c_ldd[1287] c_ldd[1288] c_ldd[1289] c_ldd[1290] c_ldd[1291] c_ldd[1292] c_ldd[1293] c_ldd[1294] c_ldd[1295] c_ldd[1296] c_ldd[1297] c_ldd[1298] c_ldd[1299] c_ldd[1300] c_ldd[1301] c_ldd[1302] c_ldd[1303] c_ldd[1304] c_ldd[1305] c_ldd[1306] c_ldd[1307] c_ldd[1308] c_ldd[1309] c_ldd[1310] c_ldd[1311] c_ldd[1312] c_ldd[1313] c_ldd[1314] c_ldd[1315] c_ldd[1316] c_ldd[1317] c_ldd[1318] c_ldd[1319] c_ldd[1320] c_ldd[1321] c_ldd[1322] c_ldd[1323] c_ldd[1324] c_ldd[1325] c_ldd[1326] c_ldd[1327] c_ldd[1328] c_ldd[1329] c_ldd[1330] c_ldd[1331] c_ldd[1332] c_ldd[1333] c_ldd[1334] c_ldd[1335] c_ldd[1336] c_ldd[1337] c_ldd[1338] c_ldd[1339] c_ldd[1340] c_ldd[1341] c_ldd[1342] c_ldd[1343] c_ldd[1344] c_ldd[1345] c_ldd[1346] c_ldd[1347] c_ldd[1348] c_ldd[1349] c_ldd[1350] c_ldd[1351] c_ldd[1352] c_ldd[1353] c_ldd[1354] c_ldd[1355] c_ldd[1356] c_ldd[1357] c_ldd[1358] c_ldd[1359] c_ldd[1360] c_ldd[1361] c_ldd[1362] c_ldd[1363] c_ldd[1364] c_ldd[1365] c_ldd[1366] c_ldd[1367] c_ldd[1368] c_ldd[1369] c_ldd[1370] c_ldd[1371] c_ldd[1372] c_ldd[1373] c_ldd[1374] c_ldd[1375] c_ldd[1376] c_ldd[1377] c_ldd[1378] c_ldd[1379] c_ldd[1380] c_ldd[1381] c_ldd[1382] c_ldd[1383] c_ldd[1384] c_ldd[1385] c_ldd[1386] c_ldd[1387] c_ldd[1388] c_ldd[1389] c_ldd[1390] c_ldd[1391] c_ldd[1392] c_ldd[1393] c_ldd[1394] c_ldd[1395] c_ldd[1396] c_ldd[1397] c_ldd[1398] c_ldd[1399] c_ldd[1400] c_ldd[1401] c_ldd[1402] c_ldd[1403] c_ldd[1404] c_ldd[1405] c_ldd[1406] c_ldd[1407] c_ldd[1408] c_ldd[1409] c_ldd[1410] c_ldd[1411] c_ldd[1412] c_ldd[1413] c_ldd[1414] c_ldd[1415] c_ldd[1416] c_ldd[1417] c_ldd[1418] c_ldd[1419] c_ldd[1420] c_ldd[1421] c_ldd[1422] c_ldd[1423] c_ldd[1424] c_ldd[1425] c_ldd[1426] c_ldd[1427] c_ldd[1428] c_ldd[1429] c_ldd[1430] c_ldd[1431] c_ldd[1432] c_ldd[1433] c_ldd[1434] c_ldd[1435] c_ldd[1436] c_ldd[1437] c_ldd[1438] c_ldd[1439] c_ldd[1440] c_ldd[1441] c_ldd[1442] c_ldd[1443] c_ldd[1444] c_ldd[1445] c_ldd[1446] c_ldd[1447] c_ldd[1448] c_ldd[1449] c_ldd[1450] c_ldd[1451] c_ldd[1452] c_ldd[1453] c_ldd[1454] c_ldd[1455] c_ldd[1456] c_ldd[1457] c_ldd[1458] c_ldd[1459] c_ldd[1460] c_ldd[1461] c_ldd[1462] c_ldd[1463] c_ldd[1464] c_ldd[1465] c_ldd[1466] c_ldd[1467] c_ldd[1468] c_ldd[1469] c_ldd[1470] c_ldd[1471] c_ldd[1472] c_ldd[1473] c_ldd[1474] c_ldd[1475] c_ldd[1476] c_ldd[1477] c_ldd[1478] c_ldd[1479] c_ldd[1480] c_ldd[1481] c_ldd[1482] c_ldd[1483] c_ldd[1484] c_ldd[1485] c_ldd[1486] c_ldd[1487] c_ldd[1488] c_ldd[1489] c_ldd[1490] c_ldd[1491] c_ldd[1492] c_ldd[1493] c_ldd[1494] c_ldd[1495] c_ldd[1496] c_ldd[1497] c_ldd[1498] c_ldd[1499] c_ldd[1500] c_ldd[1501] c_ldd[1502] c_ldd[1503] c_ldd[1504] c_ldd[1505] c_ldd[1506] c_ldd[1507] c_ldd[1508] c_ldd[1509] c_ldd[1510] c_ldd[1511] c_ldd[1512] c_ldd[1513] c_ldd[1514] c_ldd[1515] c_ldd[1516] c_ldd[1517] c_ldd[1518] c_ldd[1519] c_ldd[1520] c_ldd[1521] c_ldd[1522] c_ldd[1523] c_ldd[1524] c_ldd[1525] c_ldd[1526] c_ldd[1527] c_ldd[1528] c_ldd[1529] c_ldd[1530] c_ldd[1531] c_ldd[1532] c_ldd[1533] c_ldd[1534] c_ldd[1535] c_ldd[1536] c_ldd[1537] c_ldd[1538] c_ldd[1539] c_ldd[1540] c_ldd[1541] c_ldd[1542] c_ldd[1543] c_ldd[1544] c_ldd[1545] c_ldd[1546] c_ldd[1547] c_ldd[1548] c_ldd[1549] c_ldd[1550] c_ldd[1551] c_ldd[1552] c_ldd[1553] c_ldd[1554] c_ldd[1555] c_ldd[1556] c_ldd[1557] c_ldd[1558] c_ldd[1559] c_ldd[1560] c_ldd[1561] c_ldd[1562] c_ldd[1563] c_ldd[1564] c_ldd[1565] c_ldd[1566] c_ldd[1567] c_ldd[1568] c_ldd[1569] c_ldd[1570] c_ldd[1571] c_ldd[1572] c_ldd[1573] c_ldd[1574] c_ldd[1575] c_ldd[1576] c_ldd[1577] c_ldd[1578] c_ldd[1579] c_ldd[1580] c_ldd[1581] c_ldd[1582] c_ldd[1583] c_ldd[1584] c_ldd[1585] c_ldd[1586] c_ldd[1587] c_ldd[1588] c_ldd[1589] c_ldd[1590] c_ldd[1591] c_ldd[1592] c_ldd[1593] c_ldd[1594] c_ldd[1595] c_ldd[1596] c_ldd[1597] c_ldd[1598] c_ldd[1599] c_ldd[1600] c_ldd[1601] c_ldd[1602] c_ldd[1603] c_ldd[1604] c_ldd[1605] c_ldd[1606] c_ldd[1607] c_ldd[1608] c_ldd[1609] c_ldd[1610] c_ldd[1611] c_ldd[1612] c_ldd[1613] c_ldd[1614] c_ldd[1615] c_ldd[1616] c_ldd[1617] c_ldd[1618] c_ldd[1619] c_ldd[1620] c_ldd[1621] c_ldd[1622] c_ldd[1623] c_ldd[1624] c_ldd[1625] c_ldd[1626] c_ldd[1627] c_ldd[1628] c_ldd[1629] c_ldd[1630] c_ldd[1631] c_ldd[1632] c_ldd[1633] c_ldd[1634] c_ldd[1635] c_ldd[1636] c_ldd[1637] c_ldd[1638] c_ldd[1639] c_ldd[1640] c_ldd[1641] c_ldd[1642] c_ldd[1643] c_ldd[1644] c_ldd[1645] c_ldd[1646] c_ldd[1647] c_ldd[1648] c_ldd[1649] c_ldd[1650] c_ldd[1651] c_ldd[1652] c_ldd[1653] c_ldd[1654] c_ldd[1655] c_ldd[1656] c_ldd[1657] c_ldd[1658] c_ldd[1659] c_ldd[1660] c_ldd[1661] c_ldd[1662] c_ldd[1663] c_ldd[1664] c_ldd[1665] c_ldd[1666] c_ldd[1667] c_ldd[1668] c_ldd[1669] c_ldd[1670] c_ldd[1671] c_ldd[1672] c_ldd[1673] c_ldd[1674] c_ldd[1675] c_ldd[1676] c_ldd[1677] c_ldd[1678] c_ldd[1679] c_ldd[1680] c_ldd[1681] c_ldd[1682] c_ldd[1683] c_ldd[1684] c_ldd[1685] c_ldd[1686] c_ldd[1687] c_ldd[1688] c_ldd[1689] c_ldd[1690] c_ldd[1691] c_ldd[1692] c_ldd[1693] c_ldd[1694] c_ldd[1695] c_ldd[1696] c_ldd[1697] c_ldd[1698] c_ldd[1699] c_ldd[1700] c_ldd[1701] c_ldd[1702] c_ldd[1703] c_ldd[1704] c_ldd[1705] c_ldd[1706] c_ldd[1707] c_ldd[1708] c_ldd[1709] c_ldd[1710] c_ldd[1711] c_ldd[1712] c_ldd[1713] c_ldd[1714] c_ldd[1715] c_ldd[1716] c_ldd[1717] c_ldd[1718] c_ldd[1719] c_ldd[1720] c_ldd[1721] c_ldd[1722] c_ldd[1723] c_ldd[1724] c_ldd[1725] c_ldd[1726] c_ldd[1727] c_ldd[1728] c_ldd[1729] c_ldd[1730] c_ldd[1731] c_ldd[1732] c_ldd[1733] c_ldd[1734] c_ldd[1735] c_ldd[1736] c_ldd[1737] c_ldd[1738] c_ldd[1739] c_ldd[1740] c_ldd[1741] c_ldd[1742] c_ldd[1743] c_ldd[1744] c_ldd[1745] c_ldd[1746] c_ldd[1747] c_ldd[1748] c_ldd[1749] c_ldd[1750] c_ldd[1751] c_ldd[1752] c_ldd[1753] c_ldd[1754] c_ldd[1755] c_ldd[1756] c_ldd[1757] c_ldd[1758] c_ldd[1759] c_ldd[1760] c_ldd[1761] c_ldd[1762] c_ldd[1763] c_ldd[1764] c_ldd[1765] c_ldd[1766] c_ldd[1767] c_ldd[1768] c_ldd[1769] c_ldd[1770] c_ldd[1771] c_ldd[1772] c_ldd[1773] c_ldd[1774] c_ldd[1775] c_ldd[1776] c_ldd[1777] c_ldd[1778] c_ldd[1779] c_ldd[1780] c_ldd[1781] c_ldd[1782] c_ldd[1783] c_ldd[1784] c_ldd[1785] c_ldd[1786] c_ldd[1787] c_ldd[1788] c_ldd[1789] c_ldd[1790] c_ldd[1791] c_ldd[1792] c_ldd[1793] c_ldd[1794] c_ldd[1795] c_ldd[1796] c_ldd[1797] c_ldd[1798] c_ldd[1799] c_ldd[1800] c_ldd[1801] c_ldd[1802] c_ldd[1803] c_ldd[1804] c_ldd[1805] c_ldd[1806] c_ldd[1807] c_ldd[1808] c_ldd[1809] c_ldd[1810] c_ldd[1811] c_ldd[1812] c_ldd[1813] c_ldd[1814] c_ldd[1815] c_ldd[1816] c_ldd[1817] c_ldd[1818] c_ldd[1819] c_ldd[1820] c_ldd[1821] c_ldd[1822] c_ldd[1823] c_ldd[1824] c_ldd[1825] c_ldd[1826] c_ldd[1827] c_ldd[1828] c_ldd[1829] c_ldd[1830] c_ldd[1831] c_ldd[1832] c_ldd[1833] c_ldd[1834] c_ldd[1835] c_ldd[1836] c_ldd[1837] c_ldd[1838] c_ldd[1839] c_ldd[1840] c_ldd[1841] c_ldd[1842] c_ldd[1843] c_ldd[1844] c_ldd[1845] c_ldd[1846] c_ldd[1847] c_ldd[1848] c_ldd[1849] c_ldd[1850] c_ldd[1851] c_ldd[1852] c_ldd[1853] c_ldd[1854] c_ldd[1855] c_ldd[1856] c_ldd[1857] c_ldd[1858] c_ldd[1859] c_ldd[1860] c_ldd[1861] c_ldd[1862] c_ldd[1863] c_ldd[1864] c_ldd[1865] c_ldd[1866] c_ldd[1867] c_ldd[1868] c_ldd[1869] c_ldd[1870] c_ldd[1871] c_ldd[1872] c_ldd[1873] c_ldd[1874] c_ldd[1875] c_ldd[1876] c_ldd[1877] c_ldd[1878] c_ldd[1879] c_ldd[1880] c_ldd[1881] c_ldd[1882] c_ldd[1883] c_ldd[1884] c_ldd[1885] c_ldd[1886] c_ldd[1887] c_ldd[1888] c_ldd[1889] c_ldd[1890] c_ldd[1891] c_ldd[1892] c_ldd[1893] c_ldd[1894] c_ldd[1895] c_ldd[1896] c_ldd[1897] c_ldd[1898] c_ldd[1899] c_ldd[1900] c_ldd[1901] c_ldd[1902] c_ldd[1903] c_ldd[1904] c_ldd[1905] c_ldd[1906] c_ldd[1907] c_ldd[1908] c_ldd[1909] c_ldd[1910] c_ldd[1911] c_ldd[1912] c_ldd[1913] c_ldd[1914] c_ldd[1915] c_ldd[1916] c_ldd[1917] c_ldd[1918] c_ldd[1919] c_ldd[1920] c_ldd[1921] c_ldd[1922] c_ldd[1923] c_ldd[1924] c_ldd[1925] c_ldd[1926] c_ldd[1927] c_ldd[1928] c_ldd[1929] c_ldd[1930] c_ldd[1931] c_ldd[1932] c_ldd[1933] c_ldd[1934] c_ldd[1935] c_ldd[1936] c_ldd[1937] c_ldd[1938] c_ldd[1939] c_ldd[1940] c_ldd[1941] c_ldd[1942] c_ldd[1943] c_ldd[1944] c_ldd[1945] c_ldd[1946] c_ldd[1947] c_ldd[1948] c_ldd[1949] c_ldd[1950] c_ldd[1951] c_ldd[1952] +# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] c_ldd[459] c_ldd[460] c_ldd[461] c_ldd[462] c_ldd[463] c_ldd[464] c_ldd[465] c_ldd[466] c_ldd[467] c_ldd[468] c_ldd[469] c_ldd[470] c_ldd[471] c_ldd[472] c_ldd[473] c_ldd[474] c_ldd[475] c_ldd[476] c_ldd[477] c_ldd[478] c_ldd[479] c_ldd[480] c_ldd[481] c_ldd[482] c_ldd[483] c_ldd[484] c_ldd[485] c_ldd[486] c_ldd[487] c_ldd[488] c_ldd[489] c_ldd[490] c_ldd[491] c_ldd[492] c_ldd[493] c_ldd[494] c_ldd[495] c_ldd[496] c_ldd[497] c_ldd[498] c_ldd[499] c_ldd[500] c_ldd[501] c_ldd[502] c_ldd[503] c_ldd[504] c_ldd[505] c_ldd[506] c_ldd[507] c_ldd[508] c_ldd[509] c_ldd[510] c_ldd[511] c_ldd[512] c_ldd[513] c_ldd[514] c_ldd[515] c_ldd[516] c_ldd[517] c_ldd[518] c_ldd[519] c_ldd[520] c_ldd[521] c_ldd[522] c_ldd[523] c_ldd[524] c_ldd[525] c_ldd[526] c_ldd[527] c_ldd[528] c_ldd[529] c_ldd[530] c_ldd[531] c_ldd[532] c_ldd[533] c_ldd[534] c_ldd[535] c_ldd[536] c_ldd[537] c_ldd[538] c_ldd[539] c_ldd[540] c_ldd[541] c_ldd[542] c_ldd[543] c_ldd[544] c_ldd[545] c_ldd[546] c_ldd[547] c_ldd[548] c_ldd[549] c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] 0 49 -1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 0.0452344 0.640195 0.0454229 34.845 5086.16 0.455953 1697.02 0.15729 4.05609 0.161461 566.761 -4567.27 -21.3086 -1531.43 -7.13475 -25.2762 -7.05036 -516.319 2981.75 44.8896 996.65 15.6495 32.0326 15.2019 334.014 2654.81 17065.3 4.1942 10.6338 -10.2592 8.89987 -17.452 5.72368 35.6791 0.0153672 11.9124 0.0731912 7.18855 229.349 0.0205601 76.5232 0.1829 45.9989 213.472 0.995953 71.5781 1.18139 43.3592 160.651 2.41856 53.6976 1.72585 32.3831 617.742 2.06367 206.376 1.98387 124.429 303.515 0.130725 101.336 0.0439927 0.622621 0.044176 33.8885 4946.55 0.443437 1650.44 0.152973 3.94475 0.157029 551.203 -4441.89 -20.7237 -1489.39 -6.9389 -24.5823 -6.85683 -502.146 2899.9 43.6574 969.292 15.2199 31.1533 14.7846 324.845 2581.93 16596.9 4.50673 10.9356 -9.47393 9.54877 -18.1586 5.10538 40.0632 0.136767 13.4178 0.133502 8.13535 235.887 0.0958326 78.7369 0.17742 47.4151 177.044 1.95914 59.3807 1.50419 36.3874 179.853 1.55397 60.0841 2.18171 36.3246 650.409 0.307592 217.275 0.907229 130.862 356.147 1.21581 119.279 0.409523 1.18679 0.413083 40.1376 5088.22 2.06717 1698.4 0.702671 3.82705 0.692145 567.678 -3308.53 -36.6114 -1109.68 -11.6111 -28.1096 -12.1846 -374.403 3387.56 29.2693 1131.7 9.71345 41.0929 9.75169 378.914 3166.01 18641.1 4.3829 10.6351 -9.21362 9.2864 -17.6597 4.9651 38.9624 0.133009 13.0491 0.129834 7.91182 229.405 0.0931994 76.5735 0.172545 46.1123 172.18 1.90531 57.7492 1.46286 35.3876 174.911 1.51127 58.4332 2.12176 35.3265 632.538 0.299141 211.305 0.882302 127.267 346.361 1.1824 116.002 0.39827 1.15418 0.401733 39.0348 4948.42 2.01037 1651.74 0.683364 3.7219 0.673127 552.08 -3217.62 -35.6055 -1079.19 -11.292 -27.3372 -11.8498 -364.115 3294.48 28.4651 1100.6 9.44656 39.9638 9.48374 368.503 3079.02 18128.9 4.45432 10.9846 -9.68605 9.05207 -18.5817 5.63187 39.1442 0.0934148 13.0864 0.148189 7.92204 238.052 0.0706752 79.4665 0.296013 47.7977 185.097 1.1399 62.0234 0.87225 38.104 161.659 0.831017 54.0089 0.99937 32.5378 681.202 3.99333 227.232 2.884 136.688 343.996 0.820922 115.002 0.278226 1.30227 0.276356 38.556 5158.95 1.53164 1722.16 0.514437 6.41505 0.50335 575.741 -3537.13 -21.783 -1185.24 -7.41091 -16.6684 -7.21183 -399.197 2887.05 14.841 964.536 4.8496 17.8476 5.00775 322.977 3023.01 18384.2 4.3336 10.6869 -9.42356 8.80676 -18.0781 5.47925 38.0834 0.0908833 12.7317 0.144173 7.70735 231.601 0.0687599 77.3129 0.287991 46.5024 180.081 1.109 60.3425 0.848612 37.0714 157.278 0.808496 52.5452 0.972287 31.656 662.741 3.88511 221.074 2.80584 132.984 334.674 0.798675 111.885 0.270686 1.26698 0.268866 37.5111 5019.14 1.49013 1675.49 0.500496 6.2412 0.489709 560.138 -3441.27 -21.1926 -1153.12 -7.21007 -16.2166 -7.01639 -388.379 2808.81 14.4388 938.396 4.71817 17.3639 4.87204 314.224 2941.09 17886 4.34624 10.911 -10.2933 9.55694 -18.4598 5.79779 37.2527 0.0546847 12.5084 0.0864543 7.57785 234.778 0.143439 78.4261 0.182927 47.227 208.95 0.898015 70.3346 1.21582 42.7395 180.123 2.39002 60.2395 1.98934 36.401 672.022 0.388688 224.63 1.22807 135.558 319.303 0.468717 107.213 0.155655 0.741021 0.162707 36.263 5051.87 3.08646 1687.54 1.08034 3.93615 1.06058 564.923 -4241.6 -18.2293 -1427.76 -6.49291 -24.6807 -6.14031 -485.05 3394.83 45.0455 1135.35 15.0371 37.4937 15.1781 380.982 2736.83 17248.3 4.22502 10.6066 -10.0062 9.29038 -17.9449 5.63608 36.2137 0.0531595 12.1595 0.0840429 7.36649 228.23 0.139438 76.2387 0.177824 45.9097 203.122 0.872968 68.3728 1.18191 41.5474 175.099 2.32336 58.5593 1.93385 35.3858 653.278 0.377846 218.365 1.19382 131.777 310.397 0.455644 104.222 0.151313 0.720353 0.158169 35.2515 4910.96 3.00038 1640.48 1.05021 3.82636 1.031 549.166 -4123.3 -17.7209 -1387.94 -6.31181 -23.9923 -5.96904 -471.521 3300.14 43.7891 1103.69 14.6177 36.4479 14.7548 370.356 2660.49 16767.2 4.40538 10.5898 -10.8079 9.96778 -17.2881 6.11061 38.2712 0.162506 12.8629 0.214595 7.86846 221.147 0.260034 73.9095 0.234692 44.4909 230.348 1.74814 76.9616 2.08091 46.5457 195.931 6.25936 66.9007 4.69967 41.2642 589.39 0.449804 197.909 0.84872 119.649 332.477 1.41175 111.745 0.50332 1.86426 0.524311 37.8644 4618.21 5.43028 1543.45 1.79042 4.90108 1.78573 517.153 -4909.42 -37.2582 -1640.29 -12.3309 -44.3505 -11.9858 -549.296 3851.3 123.037 1315.03 47.3641 92.3786 45.1867 459.935 2888.35 16690.1 4.28201 10.2932 -10.5052 9.68864 -16.804 5.93948 37.1994 0.157955 12.5027 0.208585 7.6481 214.954 0.252751 71.8396 0.22812 43.245 223.897 1.69919 74.8064 2.02264 45.2422 190.444 6.08407 65.0272 4.56806 40.1086 572.884 0.437208 192.367 0.824952 116.298 323.166 1.37222 108.615 0.489224 1.81206 0.509628 36.8041 4488.88 5.27821 1500.23 1.74028 4.76382 1.73572 502.67 -4771.93 -36.2148 -1594.35 -11.9856 -43.1085 -11.6501 -533.913 3743.44 119.591 1278.2 46.0376 89.7916 43.9212 447.055 2807.46 16222.7 4.50594 10.8915 -9.55195 9.65284 -17.7806 5.04756 40.0455 0.0507701 13.4174 0.20445 8.12717 233.967 0.0234821 78.1422 0.367235 47.0078 179.956 0.479218 60.5411 0.973057 37.463 183.778 2.29185 61.5429 1.86998 37.4124 623.555 0.944803 208.61 1.82189 125.797 355.895 0.451208 119.244 0.1559 1.817 0.147449 40.1525 5026.01 0.504434 1678.63 0.171232 7.88882 0.171573 561.717 -3390.32 -9.02832 -1140.58 -3.15841 -18.3321 -3.08051 -387.206 3498.89 43.6338 1171.7 14.7433 35.602 14.6093 394.149 3162.93 18479.5 4.38132 10.5902 -9.28777 9.38586 -17.2888 4.90796 38.9379 0.0493659 13.0463 0.198795 7.90239 227.496 0.0228326 75.9809 0.357078 45.7076 174.979 0.465963 58.8666 0.946144 36.4268 178.695 2.22846 59.8408 1.81826 36.3776 606.309 0.918671 202.84 1.7715 122.317 346.052 0.438728 115.946 0.151588 1.76674 0.143371 39.0419 4887 0.490483 1632.2 0.166496 7.67063 0.166828 546.181 -3296.55 -8.77862 -1109.03 -3.07105 -17.8251 -2.99531 -376.497 3402.12 42.427 1139.29 14.3355 34.6173 14.2053 383.248 3075.45 17968.4 4.48993 10.6274 -10.4336 9.72103 -16.8017 5.88229 39.7606 0.201311 13.3626 0.299864 8.1616 222.754 0.129822 74.4558 0.244233 44.8101 214.706 1.35096 71.8596 1.5182 43.9076 186.379 6.17036 63.2283 4.76521 38.8782 556.775 3.72796 186.489 2.70096 112.357 352.101 1.78271 118.333 0.623308 2.65545 0.653349 40.0878 4669.03 2.72112 1560.62 0.87729 5.11923 0.892669 523.099 -4418.27 -27.8003 -1478.75 -9.0183 -31.242 -9.25826 -496.97 3573.41 118.303 1212.26 43.6248 91.3624 42.7357 418.48 3118.03 17468.4 4.36557 10.333 -10.1446 9.45178 -16.3363 5.71936 38.6594 0.195735 12.9925 0.291558 7.93554 216.585 0.126226 72.3935 0.237468 43.569 208.759 1.31354 69.8692 1.47615 42.6915 181.217 5.99945 61.477 4.63322 37.8014 541.353 3.6247 181.324 2.62615 109.245 342.348 1.73333 115.055 0.606044 2.5819 0.635253 38.9775 4539.71 2.64575 1517.4 0.852991 4.97744 0.867944 508.61 -4295.9 -27.0303 -1437.79 -8.76852 -30.3766 -9.00183 -483.205 3474.44 115.026 1178.69 42.4165 88.8319 41.5521 406.889 3031.67 16984.6 4.36435 10.5657 -11.097 9.70071 -16.9706 6.33232 37.5651 0.181445 12.6505 0.232098 7.68793 220.163 0.20302 73.4941 0.222712 44.1619 242.862 1.85276 81.4947 1.64056 49.4398 185.589 5.81627 62.5969 3.98205 38.793 567.989 0.712967 189.89 0.901367 114.295 323.333 1.56174 108.886 0.585446 1.99773 0.585194 37.0504 4587.65 4.23042 1531.43 1.35376 4.64075 1.39319 511.965 -5315.11 -40.5482 -1783.54 -13.0846 -35.904 -12.7984 -602.52 3550.59 111.274 1197.57 42.3179 76.1825 40.3847 408.882 2783.01 16310.8 4.24291 10.2717 -10.7883 9.43077 -16.4984 6.15611 36.5198 0.176396 12.2985 0.225639 7.47401 214.037 0.197371 71.4491 0.216514 42.933 236.104 1.80121 79.227 1.5949 48.0641 180.425 5.65442 60.855 3.87125 37.7135 552.185 0.693128 184.606 0.876285 111.114 314.335 1.51828 105.856 0.569155 1.94214 0.568911 36.0194 4459.99 4.1127 1488.82 1.31609 4.51161 1.35442 497.719 -5167.21 -39.4199 -1733.91 -12.7205 -34.905 -12.4422 -585.754 3451.79 108.177 1164.25 41.1403 74.0627 39.261 397.504 2705.57 15856.9 4.18953 10.8855 -11.2192 9.15184 -17.8149 6.25476 34.6207 0.00843489 11.5528 0.0909255 6.96027 233.722 0.0304736 77.9326 0.265742 46.8415 248.274 0.623702 82.8497 0.916373 49.8288 165.205 2.3438 55.2091 2.34557 33.4253 625.997 0.910981 209.24 2.01355 126.169 286.093 0.0697028 95.4678 0.0232267 0.751374 0.0254634 31.8916 5018.25 0.654299 1673.29 0.217953 5.70575 0.218572 558.126 -5494.13 -13.8021 -1833.41 -4.57662 -20.2787 -4.49197 -612.483 2982.21 42.3092 996.61 14.3101 42.3411 13.9083 333.873 2364.16 15960.3 4.0741 10.5856 -10.9101 8.89971 -17.3241 6.08243 33.6669 0.00820251 11.2345 0.0884204 6.76851 227.283 0.029634 75.7855 0.25842 45.551 241.434 0.606519 80.5671 0.891127 48.456 160.653 2.27923 53.6881 2.28095 32.5044 608.751 0.885883 203.475 1.95807 122.693 278.211 0.0677825 92.8376 0.0225868 0.730674 0.0247619 31.013 4880 0.636273 1627.19 0.211949 5.54855 0.21255 542.75 -5342.76 -13.4219 -1782.9 -4.45053 -19.72 -4.36821 -595.609 2900.04 41.1436 969.152 13.9159 41.1746 13.5252 324.675 2299.03 15520.6 4.57356 10.7526 -9.62434 9.69339 -17.3237 5.25309 41.2578 0.118266 13.8678 0.190184 8.4135 228.044 0.180516 76.0652 0.214891 45.7199 182.7 1.22842 61.7222 1.30971 38.4243 185.331 3.22513 62.4404 2.35149 38.4129 591.943 0.0798249 197.474 0.901321 118.635 372.183 1.06687 125.101 0.353407 1.71563 0.369352 42.4078 4836.46 3.82845 1613.22 1.30313 4.5575 1.30106 538.448 -3468.21 -23.3193 -1171.68 -7.87895 -24.8624 -7.88383 -400.804 3543.39 61.6623 1193.82 21.9927 44.9589 21.3929 406.677 3357.44 18557.6 4.44736 10.4559 -9.35877 9.42591 -16.8457 5.10814 40.1193 0.115003 13.4852 0.184936 8.18134 221.752 0.175535 73.9663 0.208962 44.4583 177.659 1.19453 60.019 1.27357 37.3641 180.217 3.13614 60.7175 2.28661 37.353 575.61 0.0776223 192.025 0.876451 115.362 361.913 1.03743 121.649 0.343655 1.66829 0.359161 41.2376 4703.01 3.72281 1568.71 1.26718 4.43174 1.26516 523.591 -3372.51 -22.6758 -1139.35 -7.66154 -24.1764 -7.66629 -389.744 3445.62 59.9608 1160.88 21.3859 43.7183 20.8026 395.455 3264.79 18045.5 4.45001 10.6647 -10.3214 10.4179 -16.5376 4.96853 39.0457 0.209616 13.0697 0.314628 7.92922 224.259 0.00122903 74.9852 0.212134 45.0974 210.051 1.60376 70.198 1.64888 42.7542 213.999 3.54524 72.3963 2.94257 44.8223 539.256 0.533153 182.151 1.35647 110.275 342.598 1.83923 114.678 0.630492 2.76064 0.643968 38.5493 4715.73 0.0258441 1576.8 0.0084369 4.46077 0.0100225 528.842 -4274.75 -32.6382 -1428.6 -11.3958 -33.5564 -10.9202 -478.701 4395.84 72.8243 1487.12 28.0366 60.4446 26.4561 510.631 3006.06 17265.3 4.32428 10.3634 -10.0297 10.1235 -16.0703 4.82814 37.9424 0.203693 12.7005 0.305738 7.70517 217.922 0.0011943 72.8664 0.20614 43.8232 204.115 1.55844 68.2145 1.60229 41.5462 207.952 3.44506 70.3507 2.85942 43.5558 524.018 0.518088 177.004 1.31814 107.159 332.918 1.78727 111.437 0.612677 2.68263 0.625772 37.46 4582.49 0.0251139 1532.24 0.0081985 4.33473 0.00973933 513.899 -4153.97 -31.7159 -1388.24 -11.0738 -32.6082 -10.6116 -465.175 4271.63 70.7665 1445.1 27.2444 58.7367 25.7086 496.203 2921.12 16777.4 4.27948 10.95 -10.7222 8.68245 -18.3091 6.44809 36.1316 0.0234372 12.0796 0.0652203 7.31654 236.554 0.0649123 78.9837 0.147443 47.5933 226.817 0.704649 75.7309 1.21605 45.8433 148.727 1.44989 49.9423 1.41678 30.2789 661.359 0.386736 220.952 0.914192 133.334 305.059 0.19788 101.988 0.0672921 0.550654 0.0702479 34.198 5110.31 1.40231 1706.3 0.470246 3.18524 0.483568 570.692 -4798.07 -14.9061 -1602.01 -5.03752 -25.7242 -4.89161 -535.779 2547.64 24.836 855.492 8.69962 24.2689 8.10366 289.245 2575.61 16862.5 4.16351 10.6532 -10.4317 8.44716 -17.8129 6.27335 35.1525 0.0228021 11.7522 0.0634529 7.11827 230.143 0.0631532 76.8433 0.143448 46.3036 220.671 0.685554 73.6787 1.18309 44.601 144.697 1.4106 48.5889 1.37839 29.4584 643.437 0.376256 214.965 0.889419 129.721 296.792 0.192517 99.224 0.0654686 0.535732 0.0683443 33.2713 4971.82 1.36431 1660.06 0.457503 3.09892 0.470464 555.227 -4668.05 -14.5021 -1558.59 -4.90101 -25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5 -2 -0.43679 0.294102 -1.44465 -3.60627 -2.55203 2.63489 -7.72091 -0.886267 -2.59214 -0.467791 -1.58425 12.8473 0.0285327 4.05103 0.187059 2.30263 54.3339 -5.02402 17.6858 -1.53601 10.7939 -138.828 5.20241 -50.1022 1.86455 -32.8603 184.387 -1.89112 55.1367 -0.476081 30.7559 -102.573 -7.95559 -34.387 -2.82669 -4.26249 -2.70136 -11.5961 417.747 0.681588 134.313 0.194288 4.15498 0.234248 41.4511 -1530.6 89.5648 -503.002 30.1874 23.6899 30.1306 -163.411 -4010.5 88.4857 -1415.89 22.3616 20.6998 22.6519 -526.49 -1211.91 -2580.09 -0.419342 0.29912 -1.41619 -3.49501 -2.50352 2.56824 -7.46 -0.861668 -2.50461 -0.454718 -1.53083 12.7764 0.0278774 4.0339 0.182129 2.2961 53.0485 -4.88337 17.2694 -1.49147 10.5397 -134.771 5.06081 -48.6432 1.81565 -31.9072 180.088 -1.83786 53.8796 -0.461513 30.0664 -99.3179 -7.73479 -33.2962 -2.74826 -4.14341 -2.62639 -11.2285 412.344 0.66563 132.651 0.189911 4.04533 0.228763 40.9905 -1492.37 87.0556 -490.465 29.3412 22.9956 29.2864 -159.354 -3895.46 86.0816 -1375.35 21.7569 20.178 22.0398 -511.457 -1174.7 -2486.58 -0.210962 -0.0446165 -1.25724 -0.537237 -0.0965562 1.21588 -3.75775 -0.115083 -1.32256 -0.148512 -0.829083 -1.85787 -0.149309 -1.05246 -0.114255 -0.921303 50.4038 -2.33365 17.0465 -1.63879 9.974 -20.4161 3.90172 -7.02922 1.72445 -4.14278 6.53645 -0.636478 1.8116 -0.320902 0.7701 -50.2284 -1.11488 -17.4144 -0.335279 -1.45134 -0.366766 -6.21309 -58.3771 -3.15564 -28.5749 -1.17108 -2.42264 -1.17061 -15.5574 -1515.24 41.704 -510.304 15.5642 28.4296 14.3141 -173.652 -582.159 69.2485 -199.108 25.3202 29.1296 23.815 -69.6883 -596.868 -1805.34 -0.20443 -0.0417733 -1.2239 -0.520884 -0.0964478 1.18302 -3.64746 -0.111859 -1.28384 -0.144347 -0.804849 -1.7726 -0.145136 -1.012 -0.111048 -0.888966 49.0366 -2.26862 16.5839 -1.59307 9.70364 -19.8223 3.79421 -6.82495 1.67715 -4.02211 6.44156 -0.618538 1.79022 -0.311804 0.766112 -48.7813 -1.08367 -16.9132 -0.32588 -1.41068 -0.35649 -6.03461 -56.0491 -3.06745 -27.5455 -1.13837 -2.35465 -1.13792 -15.0466 -1473.83 40.5412 -496.357 15.1305 27.6358 13.9151 -168.905 -565.488 67.3413 -193.409 24.6227 28.3316 23.1592 -67.695 -579.832 -1752.59 -0.33297 0.0787962 -2.00977 -2.77752 0.56785 2.6158 -6.01575 -0.562069 -1.9827 -0.219152 -1.17849 3.56849 -0.298193 1.10088 -0.116759 0.630185 71.325 -6.33632 23.3619 -3.19652 14.8052 -106.613 -2.67577 -36.3385 -0.410349 -22.1671 -40.5096 0.20463 -13.3056 0.199842 -7.95618 -81.7829 -5.22751 -27.0659 -1.69834 -2.08723 -1.70877 -8.89652 117.309 -6.42114 37.1986 -2.07031 -2.49738 -2.15649 11.1399 -1896.43 101.25 -625.326 31.998 49.7785 33.1592 -204.15 -3071.74 -62.1853 -1040.4 -25.5248 -19.8898 -19.5741 -357.698 -989.101 -2492.71 -0.317416 0.0920212 -1.96756 -2.68804 0.526643 2.5512 -5.79288 -0.546462 -1.90901 -0.212961 -1.13446 3.80286 -0.289951 1.18149 -0.113393 0.679535 69.6025 -6.15953 22.7992 -3.10688 14.4474 -103.441 -2.59999 -35.259 -0.396064 -21.5093 -38.4764 0.201755 -12.6327 0.196153 -7.55271 -79.0182 -5.08242 -26.1495 -1.6512 -2.02836 -1.66133 -8.59434 121.266 -6.24364 38.5709 -2.01307 -2.42534 -2.09687 11.6326 -1848.65 98.4184 -609.587 31.1011 48.3773 32.2311 -199.023 -2982.87 -60.4353 -1010.32 -24.8098 -19.2878 -19.022 -347.37 -957.272 -2397.35 0.301495 -0.0934674 1.50161 1.3183 0.348895 -1.5352 5.01346 0.129228 1.57567 0.241187 0.959415 -4.1573 0.0411114 -1.66666 0.0721863 -1.15088 -65.3205 1.73023 -22.694 1.87145 -13.1325 47.7089 4.35446 17.8508 1.64556 11.56 -24.3502 0.0194541 -7.24338 0.354904 -5.49434 62.7032 1.09039 20.1137 0.360185 2.07892 0.365971 6.18642 -135.474 0.877236 -51.209 0.303279 1.49282 0.271387 -21.1511 2127.95 -35.8979 730.086 -12.3198 -38.3282 -12.2269 257.172 1296.75 82.1485 469.036 30.8481 32.858 28.2647 180.999 697.589 2013.5 0.288116 -0.103917 1.47336 1.27095 0.360121 -1.50001 4.83291 0.125641 1.5181 0.234404 0.924437 -4.32248 0.0399421 -1.71408 0.0698454 -1.1753 -63.8047 1.68185 -22.1637 1.81892 -12.828 46.1937 4.2329 17.2913 1.59878 11.2001 -24.3953 0.0183193 -7.28391 0.343901 -5.48829 60.6209 1.06013 19.4412 0.350189 2.02048 0.355817 5.97641 -137.749 0.852281 -51.8026 0.294665 1.44413 0.263642 -21.2379 2075.46 -34.8934 712.024 -11.9749 -37.2512 -11.885 250.775 1257.38 79.8562 454.883 29.9877 31.9265 27.4763 175.593 675.402 1938.46 0.034916 0.0309213 0.274304 -0.597614 0.184197 -0.0595113 0.600321 0.0210271 0.182622 0.0213135 0.0521094 1.37416 -0.0877531 0.379467 -0.133429 0.0288195 -11.3778 -0.402742 -3.93329 -0.992581 -2.23445 -21.5467 -1.44794 -7.17952 -0.849698 -4.12277 -12.9312 -2.33839 -4.38374 -1.81035 -2.88131 7.6869 0.179984 2.41496 0.0641052 0.186602 0.0571973 0.702503 44.8914 -1.89128 13.2738 -0.660475 -2.8656 -0.6577 3.26645 354.732 8.93067 121.404 3.09196 21.3065 3.02042 42.4902 -583.153 -29.0605 -194.513 -10.405 -17.4243 -10.224 -64.8773 87.3391 381.613 0.0354129 0.0337626 0.263215 -0.578121 0.173085 -0.0558915 0.596223 0.0204553 0.181743 0.0207539 0.0531734 1.41602 -0.0853371 0.395605 -0.129703 0.0439905 -10.9914 -0.391341 -3.80048 -0.964924 -2.15807 -20.8995 -1.40735 -6.96381 -0.825774 -3.99836 -12.3619 -2.27348 -4.19179 -1.75997 -2.75904 7.58122 0.175089 2.38383 0.0623607 0.181696 0.0556426 0.694978 45.3757 -1.83921 13.4821 -0.642292 -2.78557 -0.639592 3.36806 343.454 8.67833 117.555 3.00468 20.7131 2.93513 41.1496 -566.139 -28.2476 -188.837 -10.1141 -16.9351 -9.93821 -62.9836 85.8376 376.897 -0.124441 -0.121522 -0.809294 0.515218 0.265417 0.38049 -2.2342 -0.0523101 -0.836868 -0.000463987 -0.586976 -5.37057 -0.130027 -2.08633 -0.076522 -1.58032 30.1514 0.340757 9.90226 0.680475 5.41773 19.3109 -0.215059 6.79746 -0.446555 3.85835 -19.3664 -0.795436 -6.46424 -0.662301 -4.37023 -29.8884 -0.499248 -10.7977 -0.180659 -0.0375383 -0.178281 -4.16627 -175.15 -2.82886 -64.7985 -0.999769 -1.69523 -0.982387 -25.8377 -844.286 -9.47552 -279.239 -4.39218 -15.1024 -3.57441 -91.2701 544.666 -2.48728 188.48 -1.18647 -6.216 -0.934606 67.4784 -354.835 -1474.08 -0.125844 -0.129885 -0.776919 0.490843 0.277555 0.364572 -2.21568 -0.0510191 -0.828232 -0.000594098 -0.579553 -5.47543 -0.126557 -2.11326 -0.0746093 -1.58763 29.1335 0.329298 9.56663 0.660168 5.22993 18.5878 -0.210812 6.5464 -0.43662 3.71346 -19.5302 -0.77391 -6.51913 -0.645074 -4.39018 -29.4483 -0.486832 -10.6287 -0.176134 -0.0377768 -0.173824 -4.09474 -175.782 -2.75334 -64.8355 -0.973051 -1.65275 -0.956135 -25.7352 -817.547 -9.17598 -270.379 -4.25907 -14.6573 -3.46315 -88.3616 526.076 -2.45025 182.09 -1.16427 -6.08918 -0.919361 65.2189 -348.473 -1453.52 -0.0345752 -0.0584342 -0.0676295 0.633323 -0.0598872 -0.582279 -0.628508 -0.0371772 -0.23122 -0.0761049 -0.136654 -2.65932 -0.0741427 -1.00168 -0.319296 -0.593938 2.4863 0.367746 0.89907 0.316942 0.401461 22.5348 0.847496 7.39651 0.482289 4.50498 4.0286 -4.55915 1.72677 -3.72954 1.00049 -8.3764 -0.33352 -2.98578 -0.107284 -0.679605 -0.113667 -1.12381 -87.8192 -1.61574 -31.7851 -0.51493 -6.95715 -0.564709 -12.2925 -70.3277 -7.16798 -24.826 -2.37698 -6.16415 -2.65132 -9.25181 602.901 16.1657 199.063 5.50569 9.85232 5.43911 65.0372 -98.6842 -510.332 -0.0383122 -0.068377 -0.0556329 0.606661 -0.0387661 -0.572409 -0.65255 -0.0362678 -0.238686 -0.0741979 -0.141263 -2.83705 -0.0722075 -1.05792 -0.310953 -0.627997 2.22469 0.356583 0.809622 0.307437 0.350598 21.7545 0.823656 7.13939 0.46817 4.34875 3.20462 -4.43978 1.44153 -3.63149 0.82995 -8.51036 -0.325342 -3.02553 -0.104669 -0.662554 -0.110877 -1.13381 -90.8527 -1.57356 -32.7309 -0.501515 -6.77534 -0.549933 -12.5635 -64.7102 -6.95087 -22.9095 -2.30479 -5.97961 -2.5719 -8.5822 583.533 15.7121 192.656 5.35139 9.56659 5.28645 62.9358 -99.1819 -515.793 0.0956826 0.13497 0.537539 -1.06306 -0.978113 0.545066 1.66147 -0.0262051 0.447112 -0.00365541 0.235029 5.94227 -0.090095 1.64399 -0.020866 0.863322 -21.7045 -0.417464 -7.26077 -0.757911 -4.23493 -39.9689 0.987256 -13.4248 0.516258 -8.10446 71.5988 -1.86846 24.0012 -2.45982 13.7257 21.4524 -0.214024 6.25371 -0.0728054 -0.0145955 -0.0816243 1.4787 193.235 -1.89869 57.2117 -0.748181 -0.398052 -0.720591 14.2131 659.681 9.41592 221.138 3.39625 16.6601 3.42324 74.9571 -1128.99 13.6222 -378.664 5.84043 5.58087 4.22877 -127.701 245.685 1215.66 0.097899 0.143469 0.510977 -1.02266 -0.971581 0.53638 1.657 -0.0254127 0.4487 -0.00345628 0.236991 6.04041 -0.0874208 1.68629 -0.0200784 0.892325 -20.8643 -0.404811 -6.9792 -0.735405 -4.06877 -38.6516 0.962405 -12.9826 0.504094 -7.83749 70.3571 -1.81591 23.5843 -2.38983 13.4952 21.2129 -0.207528 6.19978 -0.0705998 -0.0133555 -0.0791647 1.47821 193.523 -1.84226 57.5128 -0.726099 -0.382526 -0.6993 14.4517 636.513 9.1328 213.365 3.29422 16.1677 3.32086 72.3212 -1093.69 13.2929 -366.826 5.69443 5.46735 4.12788 -123.711 241.908 1201.14 0.0429559 0.0272679 0.318574 -0.36175 0.257029 -0.23985 0.745125 0.0559735 0.302488 0.0969368 0.0805223 1.1318 -0.355452 0.348098 -0.296208 -0.0391351 -13.5869 0.164402 -4.37024 -0.632787 -2.55139 -14.2277 -2.57928 -5.46776 -1.68301 -3.38148 -17.5442 1.18866 -6.35993 1.04772 -4.65965 9.70447 0.499984 3.71386 0.21742 0.860245 0.213063 1.58022 35.3791 -7.4091 11.1942 -2.54609 -6.17325 -2.51045 3.31684 434.446 -2.40448 141.545 -0.805872 14.7953 -0.633241 45.0304 -419.56 -55.1686 -155.244 -19.9984 -36.4376 -20.5677 -63.2152 112.378 409.833 0.0414751 0.0258363 0.310334 -0.352248 0.250921 -0.233519 0.721845 0.0543958 0.293206 0.0942086 0.0777711 1.08615 -0.345514 0.333688 -0.287928 -0.0408451 -13.2209 0.159688 -4.25271 -0.615197 -2.48288 -13.8416 -2.50745 -5.31886 -1.63618 -3.28939 -17.09 1.15534 -6.1943 1.01833 -4.5367 9.41173 0.485893 3.6028 0.211299 0.836037 0.207063 1.53358 34.0971 -7.20195 10.7834 -2.4749 -6.00068 -2.44026 3.19133 422.589 -2.33479 137.684 -0.782527 14.3838 -0.614752 43.804 -408.053 -53.6314 -150.979 -19.4414 -35.423 -19.9946 -61.4739 109.048 397.303 -0.401262 0.417588 -1.18416 -1.72206 -1.24865 1.0756 -7.11579 -0.249799 -2.64573 -0.227697 -1.75316 18.0371 0.0780725 5.76475 0.107668 3.2454 44.6923 -1.71209 13.7618 -1.23431 6.78133 -65.496 0.792277 -22.7336 -1.4762 -14.8453 87.8353 0.00955666 30.479 -0.0994257 18.9041 -94.7867 -2.26002 -34.0832 -0.8319 -2.18467 -0.808778 -13.0215 582.235 1.69668 188.886 0.57303 2.61859 0.493191 59.6061 -1263.68 31.1324 -401.135 10.1253 20.9738 9.60092 -120.853 -1869.72 7.31762 -641.366 6.51292 -34.4417 3.17182 -225.364 -1122.76 -1851.45 -0.386512 0.414864 -1.15915 -1.66661 -1.22853 1.04994 -6.88653 -0.242848 -2.56169 -0.221234 -1.69809 17.7279 0.0759322 5.66863 0.104987 3.19373 43.6021 -1.66435 13.4302 -1.19938 6.62413 -63.5356 0.772221 -22.055 -1.43386 -14.4044 85.9113 0.010058 29.805 -0.0951994 18.4832 -91.8767 -2.19715 -33.0439 -0.808765 -2.12277 -0.78629 -12.6288 570.204 1.65016 185.022 0.55732 2.55256 0.47969 58.4127 -1231.48 30.264 -390.965 9.84272 20.3789 9.33288 -117.824 -1815.17 7.15059 -622.678 6.34473 -33.4603 3.09593 -218.812 -1089.14 -1785.26 -0.0445975 -0.0764058 -0.0872557 0.801237 -0.0517859 -0.728486 -0.808711 -0.0732612 -0.30458 -0.13042 -0.168232 -3.30857 0.00110162 -1.25293 -0.188357 -0.739139 3.48938 0.709099 1.17918 0.764204 0.443978 30.6356 0.908019 9.99855 0.308988 6.0451 3.16828 -5.88891 1.62107 -5.19239 0.957261 -10.8258 -0.667317 -3.92866 -0.210421 -1.18257 -0.253391 -1.52892 -105.13 0.00223723 -38.2218 -0.0185533 -3.98727 -0.0478096 -14.9039 -106.661 -14.8113 -35.9313 -4.89894 -15.9724 -4.62256 -12.1431 880.208 27.1041 291.044 7.36589 13.4112 7.77707 95.7848 -128.316 -623.035 -0.0475593 -0.0842237 -0.0750859 0.769957 -0.0346459 -0.713807 -0.823478 -0.0714202 -0.308635 -0.127088 -0.171202 -3.42515 0.000949756 -1.28783 -0.183368 -0.760554 3.19203 0.688196 1.07935 0.741618 0.390637 29.6128 0.877101 9.66251 0.295975 5.84133 2.56007 -5.72929 1.40185 -5.0511 0.825719 -10.855 -0.6505 -3.93046 -0.205176 -1.1523 -0.246983 -1.52405 -106.583 -0.000368353 -38.622 -0.0188595 -3.88162 -0.0473198 -14.9801 -99.5768 -14.3751 -33.5538 -4.75482 -15.5008 -4.48587 -11.3422 852.488 26.2428 281.85 7.12109 12.9544 7.52172 92.7406 -127.677 -622.108 0.318197 -0.143252 1.47313 1.44087 0.543401 -1.53732 5.45401 0.22731 1.71351 0.216895 1.039 -6.1083 0.0669048 -2.31124 -0.024214 -1.60661 -64.6323 2.63748 -21.4459 2.1782 -12.1037 55.0153 5.83982 17.6569 2.82014 11.023 -36.7309 0.0752679 -12.7071 -0.0930102 -8.47235 70.3146 2.06939 22.6189 0.705531 2.01127 0.667594 6.93845 -192.363 1.33411 -69.8857 0.468094 -0.570393 0.45715 -27.2202 2123.41 -52.3139 707.234 -16.2731 -42.8817 -16.3399 234.19 1577.67 128.182 514.928 45.3302 65.2212 41.7994 163.079 806.372 1905.36 0.303937 -0.152353 1.44588 1.38876 0.549301 -1.50239 5.25572 0.22076 1.65016 0.210573 1.00056 -6.21104 0.0647917 -2.33796 -0.023816 -1.61661 -63.1346 2.5618 -20.9501 2.11555 -11.8281 53.2545 5.67012 17.088 2.73674 10.6683 -36.4124 0.0722904 -12.5887 -0.0915386 -8.37817 67.9575 2.00988 21.8546 0.685174 1.95283 0.648293 6.69949 -192.693 1.29175 -69.838 0.453392 -0.560269 0.442704 -27.0969 2070.91 -50.8079 689.764 -15.804 -41.644 -15.8694 228.419 1529.37 124.478 499.116 44.0164 63.312 40.5863 158.035 780.487 1832.13 0.00646201 0.0169751 -0.0256967 -0.132485 0.764814 -0.358866 0.110978 0.00015547 0.0370684 0.0178626 0.0170105 0.757152 -0.0803511 0.250418 0.00956893 0.122346 1.16726 -0.475919 0.355608 -0.828932 0.254012 -4.76318 0.750434 -1.61764 -0.366738 -1.09072 -53.6741 -0.0415587 -17.7639 0.0983503 -10.7822 1.39288 0.00140067 0.465093 0.00130487 0.148859 0.00127559 0.156248 24.6881 -1.72412 8.18806 -0.578808 0.215041 -0.578016 2.70663 -39.0777 10.4985 -12.2899 3.54655 18.2948 3.39288 -3.63425 -128.794 12.9391 -43.5078 4.55016 -7.22802 4.34147 -14.8716 15.4421 104.791 0.00728127 0.0190986 -0.0276594 -0.126656 0.739503 -0.34749 0.116161 0.000153195 0.0387973 0.0173921 0.0181987 0.791928 -0.0781301 0.26207 0.00936856 0.130126 1.1942 -0.462659 0.365532 -0.805876 0.258876 -4.59263 0.730317 -1.55993 -0.356076 -1.05271 -52.0463 -0.0401969 -17.2247 0.09612 -10.4551 1.42261 0.00137867 0.475005 0.00127445 0.144937 0.0012465 0.159535 25.2025 -1.67646 8.36079 -0.56281 0.210475 -0.562039 2.76492 -39.3089 10.206 -12.3877 3.44775 17.786 3.29834 -3.67993 -124.536 12.5927 -42.0719 4.42821 -7.01881 4.22517 -14.3824 15.5794 105.704 -0.216082 0.0118242 -1.14246 -0.726312 -0.59521 1.30419 -3.8979 0.0487107 -1.48899 -0.00382783 -0.954809 0.504926 -0.112532 -0.0682716 -0.205393 -0.178117 43.3774 0.928417 12.7058 0.689063 6.25402 -27.7704 4.70173 -11.3365 3.08123 -7.58972 40.6848 0.134289 13.3999 0.163674 7.87096 -52.7413 0.389026 -19.3407 0.209469 -0.115562 0.15499 -7.67108 16.0989 -2.38236 0.34999 -0.90457 -4.35097 -0.916962 -3.20401 -1235.18 -20.3927 -380.297 -5.41931 -16.0322 -5.29744 -106.67 -796.4 85.2745 -306.18 27.4445 55.5428 29.5158 -130.353 -634.35 -1711.9 -0.209986 0.0118124 -1.11121 -0.705987 -0.579293 1.26836 -3.78914 0.04737 -1.4475 -0.00371664 -0.928216 0.497663 -0.109421 -0.0641631 -0.199719 -0.171865 42.1859 0.902835 12.357 0.670087 6.08257 -26.9987 4.57209 -11.0219 2.99627 -7.37917 39.5795 0.130586 13.0359 0.159184 7.65725 -51.2751 0.378323 -18.8034 0.203699 -0.112323 0.150725 -7.45817 15.7961 -2.31651 0.387515 -0.879572 -4.23078 -0.891622 -3.09985 -1201.2 -19.8307 -369.838 -5.27 -15.5906 -5.1515 -103.739 -774.321 82.9233 -297.697 26.6879 54.0115 28.702 -126.744 -616.748 -1664.12 -0.0081527 -0.0192818 0.0719481 0.21424 -1.44672 0.632283 -0.148975 -0.0362647 -0.0647476 -0.0579504 -0.0486523 -0.844847 -0.0117724 -0.356722 -0.123508 -0.262875 -2.96022 0.416275 -1.08416 0.460348 -0.708591 8.76922 -0.462143 2.97511 -0.703006 2.00618 94.2672 -0.401099 29.8071 -0.624684 17.4033 -1.98664 -0.321845 -0.79556 -0.111262 -0.513949 -0.118499 -0.353754 -27.005 -0.247601 -10.5906 -0.078216 -2.60588 -0.0980793 -4.58074 90.6888 -8.2392 32.2384 -2.54476 -9.12959 -2.85964 12.1433 269.866 -8.0065 91.4701 -3.26602 -13.2069 -3.38302 31.4739 -23.3934 -133.529 -0.00924973 -0.0219182 0.0729939 0.205079 -1.40091 0.612935 -0.156413 -0.0353025 -0.0668167 -0.0564068 -0.0496428 -0.88787 -0.0114401 -0.36901 -0.120082 -0.2689 -2.93923 0.404035 -1.07446 0.446849 -0.701322 8.4576 -0.450143 2.86945 -0.684019 1.93612 91.4428 -0.389925 28.9105 -0.607437 16.8786 -2.0327 -0.313299 -0.807288 -0.108307 -0.500251 -0.115342 -0.355257 -27.6486 -0.240612 -10.7617 -0.0760085 -2.53358 -0.0953109 -4.60906 89.4014 -7.99666 31.7536 -2.46945 -8.86162 -2.77558 11.943 260.929 -7.802 88.4419 -3.1821 -12.8517 -3.29532 30.4323 -23.6291 -134.906 0.141449 0.144423 0.950004 -0.60024 -1.02537 -0.0864473 2.40273 -0.0374269 0.778844 -0.0246951 0.43809 6.33317 0.0363936 1.86709 0.0506155 0.884763 -40.1033 -1.46089 -13.1408 -1.6443 -7.40001 -20.5052 2.0612 -7.09074 1.41157 -4.78043 74.3375 -0.203119 25.1695 -0.515079 14.8247 30.4894 -0.309377 9.98692 -0.109079 -0.190083 -0.115073 3.20947 206.231 0.805266 63.5121 0.213262 1.13672 0.218953 17.626 1271.57 32.2183 419.288 10.5865 37.0525 10.7641 136.687 -526.366 33.6003 -180.267 11.2673 22.5114 11.1299 -63.0597 343.568 1579.44 0.140941 0.149019 0.915927 -0.577226 -1.01181 -0.0790935 2.3657 -0.0363945 0.767126 -0.0239752 0.431905 6.34539 0.0354579 1.87787 0.0493585 0.897775 -38.8402 -1.42075 -12.7259 -1.5988 -7.16385 -19.8339 2.00647 -6.85977 1.37442 -4.62735 72.837 -0.197314 24.6592 -0.500411 14.5266 29.9003 -0.300839 9.79555 -0.106071 -0.184504 -0.1119 3.14908 204.614 0.784534 63.1171 0.207849 1.10839 0.213395 17.5919 1233.38 31.3336 406.681 10.2957 36.0284 10.4686 132.567 -510.122 32.7091 -174.717 10.9687 21.9203 10.8346 -61.1261 336.259 1549.75 -3 -0.331058 0.918895 -0.165912 -4.5061 -5.2656 2.77854 -5.7899 -0.285951 -2.02252 -0.409406 -1.27216 40.168 0.0972681 13.2286 0.058704 8.11161 6.58793 -4.46259 0.55427 -4.85545 -0.21901 -173.232 -10.1692 -59.3316 -4.05683 -35.7706 380.948 2.40631 121.107 3.0889 71.4243 -76.6432 -2.60789 -26.392 -0.814947 -3.71514 -0.887841 -9.3591 1306.42 2.30521 432.191 0.758032 1.62784 0.767301 141.869 -188.841 83.1493 -32.2369 32.4293 90.4696 26.9412 10.4991 -5002.08 -210.522 -1704.61 -68.068 -97.1156 -73.4541 -595.123 -903.917 494.364 -0.304029 0.937116 -0.199206 -4.34285 -5.19301 2.722 -5.47146 -0.277603 -1.91367 -0.397572 -1.2049 40.0006 0.095022 13.1776 0.0578558 8.07692 7.11689 -4.33284 0.777 -4.71429 -0.068013 -167.702 -9.88194 -57.4414 -3.93633 -34.6304 373.056 2.34342 118.642 3.00838 69.9817 -73.1214 -2.53187 -25.1935 -0.791093 -3.60786 -0.861973 -8.94319 1290.69 2.25106 427.048 0.740378 1.59958 0.749373 140.221 -196.969 80.7309 -35.8143 31.4911 87.8385 26.1561 8.7065 -4849.59 -204.585 -1652.7 -66.1478 -94.2708 -71.3834 -577.035 -866.499 554.708 -0.178291 -0.0382483 -1.05089 -0.409064 -0.424813 1.19067 -3.1767 0.078729 -1.08471 0.0162633 -0.620757 -1.59797 -0.162008 -0.285261 -0.168035 -0.165146 42.1267 -0.553174 14.1442 -0.629046 8.20465 -15.5483 -1.0914 -4.01342 -1.19499 -1.90043 28.5894 -0.842713 9.63845 -0.406067 5.97494 -42.4659 0.626425 -14.4258 0.293824 0.0370841 0.228726 -5.01408 -50.2666 -3.41996 -11.5694 -1.20294 -3.54969 -1.08841 -0.470825 -1266.37 6.85606 -424.426 3.56587 8.91981 2.58217 -143.142 -443.382 -24.5143 -126.169 -5.46166 -25.5091 -6.85303 -26.6222 -504.649 -1528.76 -0.172972 -0.0363063 -1.02259 -0.396922 -0.414441 1.15811 -3.08527 0.0765633 -1.05351 0.0158377 -0.60286 -1.53514 -0.157498 -0.271164 -0.163354 -0.156843 40.9752 -0.537664 13.7575 -0.611453 7.98054 -15.1019 -1.06075 -3.897 -1.16156 -1.84456 27.8439 -0.819183 9.38698 -0.394696 5.81876 -41.2584 0.60921 -14.0158 0.28573 0.036282 0.22244 -4.87163 -48.4834 -3.32474 -11.1185 -1.16945 -3.4508 -1.0581 -0.414256 -1231.58 6.66253 -412.768 3.46584 8.66949 2.50944 -139.21 -430.797 -23.8271 -122.572 -5.30756 -24.7962 -6.66037 -25.8506 -490.388 -1484.89 0.0374422 -0.00495189 0.237459 -0.0223022 0.31228 -0.305224 0.681302 0.0853898 0.172755 -0.0172157 0.0869358 -0.205282 0.110258 -0.185749 -0.182356 -0.0988766 -8.40815 0.767806 -3.10186 0.360238 -2.02111 -0.850451 1.17287 -0.293347 0.559124 -0.002351 -22.5127 0.764986 -7.84573 0.172399 -4.65497 9.28422 0.789435 2.60248 0.277468 -0.14514 0.240381 0.539647 -6.55322 2.37833 -4.71623 0.804776 -3.9358 0.754442 -3.26359 223.392 -12.3082 79.8228 -3.71 -5.57617 -3.8454 30.1748 -24.4494 22.4527 -8.348 7.9861 10.649 7.34942 -3.0929 112.419 300.958 0.036744 -0.00404791 0.230349 -0.0210089 0.302474 -0.296557 0.665648 0.0830733 0.169021 -0.0167354 0.0851575 -0.183091 0.107255 -0.175147 -0.177372 -0.0928508 -8.16753 0.747049 -3.01349 0.35053 -1.96364 -0.814087 1.14101 -0.280943 0.544021 0.000363706 -21.852 0.744247 -7.61615 0.167783 -4.51864 9.05754 0.768017 2.54036 0.269937 -0.141083 0.233863 0.527893 -6.01646 2.31355 -4.46816 0.782854 -3.82822 0.733895 -3.13469 217.098 -11.9758 77.5785 -3.60995 -5.42616 -3.74164 29.3292 -23.5294 21.8427 -8.03566 7.76911 10.3614 7.14979 -2.98014 109.594 294.113 -0.223055 0.0633606 -1.07742 -0.876097 -0.846136 1.36446 -3.71162 -0.089124 -1.27146 -0.149316 -0.848119 2.81037 0.0235105 0.721024 -0.0172274 0.225792 46.8546 -1.84333 16.0027 -1.42456 9.12996 -31.7099 -2.59335 -12.3098 -0.571661 -8.49047 58.3989 -0.553183 18.8578 0.218697 11.5233 -46.4317 -0.752589 -15.7706 -0.256204 -1.29495 -0.257772 -5.45419 91.5007 0.50896 25.8771 0.167794 -0.331098 0.165699 5.53244 -1526.24 38.8197 -517.657 13.4244 29.2765 13.0904 -178.596 -861.931 -49.145 -319.832 -19.8304 -12.3728 -17.1787 -128.357 -516.623 -1510.46 -0.21375 0.0697263 -1.05591 -0.845086 -0.835784 1.33128 -3.58293 -0.0866517 -1.2276 -0.145116 -0.819424 2.90714 0.0228842 0.759295 -0.0165342 0.254545 45.7403 -1.79208 15.6208 -1.3847 8.9141 -30.7112 -2.52091 -11.9285 -0.555027 -8.23069 57.2346 -0.537554 18.4873 0.213423 11.2961 -44.9313 -0.731713 -15.2623 -0.249099 -1.25855 -0.250625 -5.27924 92.7206 0.495397 26.4127 0.163322 -0.317283 0.161291 5.7972 -1488.01 37.7401 -504.672 13.051 28.4567 12.7264 -174.103 -835.907 -47.773 -310.253 -19.2775 -12.0158 -16.6993 -124.559 -500.539 -1456.66 0.0441428 0.0356737 0.383491 0.230128 -0.503617 -0.341752 0.746961 0.109105 0.256312 -0.0530602 0.186825 1.51268 0.114762 0.550037 -0.22328 0.450877 -15.9836 0.967994 -5.38333 -0.445192 -3.28242 8.28976 -6.33791 3.07707 -4.17096 2.11798 35.5823 -1.9289 12.46 -3.15509 7.97047 9.51406 0.929492 3.23538 0.304418 -0.444889 0.312 1.11979 48.656 2.4766 17.2118 0.849042 -4.80289 0.880554 6.40346 499.131 -19.3649 167.859 -7.6753 10.1852 -6.78389 56.9095 224.292 -113.281 80.497 -36.7726 -74.4878 -36.5808 30.6404 107.814 455.039 0.0419885 0.0323048 0.37527 0.221811 -0.485871 -0.333657 0.718439 0.106106 0.2466 -0.0516201 0.180081 1.41962 0.111607 0.517742 -0.217192 0.428164 -15.5928 0.941198 -5.25164 -0.433237 -3.20206 8.0261 -6.16448 2.98054 -4.05686 2.05256 34.4667 -1.87641 12.0716 -3.06893 7.72372 9.18469 0.903948 3.1238 0.296051 -0.432817 0.303425 1.08143 46.2088 2.40852 16.3685 0.825702 -4.67193 0.856347 6.10382 486.427 -18.8287 163.586 -7.46305 9.91115 -6.59612 55.4602 217.483 -110.182 78.0696 -35.7666 -72.4501 -35.5799 29.7263 104.274 438.818 0.130035 0.126748 0.851631 -0.521555 -0.411074 -0.335383 2.3341 -0.0213128 0.774972 -0.0689351 0.483314 5.59859 0.0533261 1.84889 -0.0791137 1.13731 -31.7318 -1.2014 -10.614 -1.19729 -5.73229 -19.5477 1.50363 -6.33656 0.710398 -3.81476 29.8078 0.812774 9.69808 0.29093 5.94765 31.2224 -0.15371 10.3968 -0.0282994 -0.577908 -0.0599152 3.46549 182.555 1.17538 60.5067 0.433505 -1.66006 0.360972 20.0111 888.57 25.7221 297.488 8.08168 24.8856 8.63728 99.761 -551.338 26.7386 -180.537 8.31071 11.1587 8.43439 -58.0497 370.658 1538.78 0.131381 0.1352 0.817892 -0.496804 -0.419596 -0.320596 2.31368 -0.0205779 0.768322 -0.0668953 0.478912 5.70219 0.0519655 1.88402 -0.0767463 1.1578 -30.6667 -1.16626 -10.2576 -1.16275 -5.53507 -18.8143 1.46401 -6.09688 0.69326 -3.6703 29.6986 0.790777 9.66873 0.283926 5.92704 30.7532 -0.14816 10.2413 -0.0270749 -0.560733 -0.0578181 3.41408 183.092 1.14534 60.6977 0.422361 -1.61027 0.351809 20.0808 860.544 24.9754 288.103 7.84695 24.1712 8.38666 96.6113 -532.492 26.0359 -174.342 8.09296 10.8969 8.21328 -56.0412 363.929 1516.84 -0.00861166 -0.0146946 -0.0218065 0.159451 0.0418112 -0.155889 -0.156435 0.0577781 -0.0556282 0.0507261 -0.0304758 -0.667786 0.137195 -0.236846 0.111711 -0.129792 0.809419 -0.843931 0.328738 -0.826248 0.160402 5.67426 0.0752842 1.84557 0.0454928 1.1915 -3.15394 -6.15041 -0.93555 -3.75338 -0.605353 -2.08441 0.506056 -0.72611 0.182043 0.44309 0.169503 -0.263658 -22.0425 2.97098 -7.66 1.03974 2.41153 0.965156 -2.76753 -22.9721 16.081 -8.79668 5.45893 15.7539 5.49503 -3.69351 151.816 1.60398 49.8248 0.462554 1.12452 0.382098 16.0346 -24.5543 -127.426 -0.00951819 -0.0171075 -0.0187368 0.152814 0.0454334 -0.153105 -0.162213 0.0561884 -0.0574696 0.0493135 -0.0316772 -0.71061 0.133459 -0.250763 0.108608 -0.138506 0.740115 -0.821352 0.303956 -0.804079 0.146304 5.47911 0.0730313 1.78173 0.0440042 1.15089 -3.2428 -5.98475 -0.968348 -3.6524 -0.623928 -2.11596 0.492131 -0.735863 0.177039 0.430749 0.164839 -0.26638 -22.7654 2.89008 -7.89313 1.01143 2.34454 0.938872 -2.83987 -21.4444 15.6508 -8.25497 5.31288 15.3312 5.34796 -3.49126 146.963 1.55672 48.2277 0.448777 1.08947 0.370462 15.5174 -24.6625 -128.678 0.0861401 0.12434 0.429615 -1.01985 -0.205427 0.255043 1.49827 -0.0154902 0.509681 -0.0409871 0.314566 5.48717 -0.0492445 1.97558 -0.122391 1.28094 -17.3208 -0.302834 -6.31305 -0.0839646 -3.8006 -38.3385 -1.95455 -12.6198 -1.51433 -7.51205 15.3468 -1.34846 4.38447 -0.877333 1.68995 19.3556 -0.123209 6.55569 -0.0425493 -0.336195 -0.0409109 2.25416 178.572 -1.02266 62.7196 -0.368046 -2.58642 -0.341207 23.0252 526.177 6.89766 186.915 2.90759 2.72023 2.49125 70.1524 -1082.88 -41.6189 -358.348 -13.925 -32.5205 -14.657 -117.59 221.732 1106.84 0.0887092 0.133353 0.405857 -0.980476 -0.220814 0.254561 1.49909 -0.0149956 0.509774 -0.039745 0.314461 5.60269 -0.0477069 2.01019 -0.118768 1.29924 -16.5987 -0.29336 -6.05651 -0.0802318 -3.6457 -37.0632 -1.8973 -12.1989 -1.46982 -7.26089 15.6875 -1.31041 4.51914 -0.851458 1.79788 19.181 -0.119236 6.49549 -0.0411844 -0.32597 -0.0395837 2.23277 179.37 -0.990606 62.9006 -0.356545 -2.50977 -0.330477 23.0292 506.649 6.68442 180.068 2.81907 2.61613 2.41474 67.6408 -1048.8 -40.4065 -347.054 -13.5194 -31.5705 -14.2309 -113.875 218.678 1095.7 -0.0231454 -0.0133328 -0.175992 0.200813 -0.160172 0.148901 -0.401234 -0.10708 -0.188295 -0.18961 -0.0636383 -0.551589 0.134623 -0.239661 -0.134725 -0.111022 7.50735 0.0616426 2.42131 0.673957 1.37443 7.89921 1.84316 3.38558 1.07022 1.94293 10.9352 -0.135773 4.06781 -0.556136 2.71566 -5.22455 -0.937626 -2.22022 -0.32879 -1.65696 -0.375516 -1.0617 -17.2232 2.80464 -6.91131 0.824707 -2.81952 0.903909 -3.08391 -240.065 -1.92138 -78.3546 -1.1463 -15.0873 -0.70382 -25.0381 232.951 38.7116 93.0726 14.7433 22.8999 14.0843 42.1687 -60.4939 -216.209 -0.0222902 -0.0124618 -0.171572 0.195658 -0.156499 0.145018 -0.388199 -0.104073 -0.182418 -0.18429 -0.0614864 -0.52575 0.130866 -0.229476 -0.130941 -0.105822 7.30793 0.0599985 2.35712 0.655181 1.33812 7.6872 1.79184 3.29391 1.04047 1.89046 10.6567 -0.13195 3.96319 -0.540521 2.64523 -5.06261 -0.911302 -2.1528 -0.319559 -1.61047 -0.364975 -1.03019 -16.5239 2.72635 -6.64523 0.801696 -2.74033 0.87868 -2.97325 -233.573 -1.86933 -76.2374 -1.11478 -14.6669 -0.684673 -24.3628 226.608 37.6333 90.5279 14.3326 22.2629 13.692 41.0093 -58.6641 -209.37 -0.385231 0.398872 -1.13029 -1.63564 -1.29132 1.06419 -6.83209 -0.129123 -2.36207 -0.24572 -1.40346 17.2258 0.0928602 6.1555 -0.00992973 3.93484 42.6572 -0.37721 13.0427 -1.07913 6.6668 -62.2111 -1.16078 -21.1355 -2.71099 -13.619 90.8089 -1.70611 31.4945 -1.36611 20.0447 -91.0103 -1.18596 -31.1417 -0.448849 -2.33843 -0.427571 -10.927 556.013 2.01346 194.344 0.693611 0.0785972 0.654194 70.8072 -1206.12 6.03478 -381.12 0.932694 18.1543 0.950043 -113.542 -1775.96 -29.4767 -600.487 -5.8345 -57.6328 -8.91797 -205.571 -1078.04 -1785.19 -0.371201 0.396 -1.10619 -1.58317 -1.26893 1.03854 -6.61313 -0.125514 -2.28668 -0.238771 -1.35855 16.9246 0.0903095 6.0438 -0.00937995 3.86123 41.6122 -0.366418 12.7273 -1.04856 6.51048 -60.3528 -1.12696 -20.5048 -2.63461 -13.2143 88.7645 -1.65821 30.7798 -1.32696 19.5845 -88.2265 -1.15282 -30.191 -0.436318 -2.27239 -0.415635 -10.5947 544.4 1.95815 190.226 0.674556 0.0823339 0.636228 69.2696 -1175.3 5.8611 -371.433 0.904532 17.6385 0.921459 -110.692 -1724.22 -28.6288 -583.001 -5.66209 -56.0121 -8.66037 -199.59 -1045.86 -1721.97 -0.0024614 -0.00480341 -0.00257703 0.0983685 -0.358139 0.158839 -0.0451551 -0.0205521 -0.0273825 -0.0632147 -0.0393232 -0.210109 0.195809 -0.0848311 0.0482262 -0.0739296 0.0976311 0.336662 0.112732 0.850018 0.236413 3.76468 -1.72333 1.29252 -1.10966 0.794171 23.7142 -0.849771 7.49712 -0.541213 4.37659 -0.60672 -0.183047 -0.312002 -0.071432 -0.561359 -0.0754435 -0.17596 -6.69764 4.1029 -2.54475 1.33993 1.00833 1.37281 -1.07887 -2.92687 -6.93369 -2.627 -2.33146 -17.4984 -2.35968 -2.02672 108.199 -31.8485 37.0007 -11.0348 -20.3544 -11.478 12.8152 -7.20457 -37.0011 -0.00274094 -0.00549339 -0.00169763 0.0948911 -0.346918 0.153984 -0.0469837 -0.0199985 -0.0276589 -0.0614871 -0.0388661 -0.221541 0.190375 -0.0882477 0.0468715 -0.0753522 0.0782993 0.327232 0.104044 0.826357 0.226465 3.64597 -1.67607 1.25183 -1.0793 0.769164 23.0142 -0.826523 7.27503 -0.526432 4.24667 -0.617184 -0.178115 -0.312525 -0.0695018 -0.546016 -0.0734045 -0.174191 -6.87372 3.98905 -2.59513 1.30275 0.980002 1.33472 -1.0895 -2.50364 -6.73949 -2.43972 -2.26618 -17.0113 -2.2936 -1.93209 104.925 -30.9755 35.882 -10.7326 -19.7977 -11.1634 12.4278 -7.24649 -37.3291 -0.260461 0.111043 -1.17679 -1.09847 -0.884645 1.41481 -4.46645 -0.170002 -1.48551 -0.179437 -0.957151 4.72887 -0.0674258 1.43987 -0.0592201 0.818459 51.6203 -2.78486 17.0908 -2.0077 9.58219 -41.9455 -5.20959 -13.7214 -2.34035 -8.79425 59.4773 0.109873 19.654 0.433346 12.1591 -57.5916 -1.55574 -19.2344 -0.538113 -1.66276 -0.515037 -6.36244 148.86 -1.35858 46.8019 -0.463074 -1.18309 -0.445226 13.6364 -1695.81 56.6289 -563.992 18.9446 40.1152 18.4023 -186.254 -1202.9 -112.216 -397.569 -38.9248 -53.366 -36.4355 -129.319 -660.514 -1581.5 -0.249259 0.117526 -1.1541 -1.05912 -0.875405 1.38118 -4.30813 -0.165107 -1.43271 -0.174234 -0.923552 4.79676 -0.0653656 1.46639 -0.0573704 0.835696 50.4039 -2.70569 16.689 -1.95035 9.36035 -40.6102 -5.05936 -13.2829 -2.27162 -8.51439 58.3369 0.107461 19.2791 0.422105 11.9243 -55.6961 -1.51103 -18.6005 -0.522609 -1.61469 -0.500175 -6.15183 148.875 -1.31694 46.8871 -0.448962 -1.14597 -0.431575 13.7208 -1653.44 55.0164 -549.914 18.4056 38.9664 17.8786 -181.617 -1166.21 -108.993 -385.421 -37.8034 -51.812 -35.3851 -125.35 -639.613 -1522.72 0.0127452 0.0233792 0.0133557 -0.197525 0.0180879 0.20697 0.215449 0.0165873 0.0746713 0.0375666 0.0419069 1.03639 0.00083376 0.361754 0.131741 0.212099 -0.556644 -0.412381 -0.226368 -0.605167 -0.0829289 -7.10832 -0.801665 -2.32746 -0.818373 -1.44591 -1.18429 2.8728 -1.08916 1.98491 -0.833358 2.69045 0.137293 0.920736 0.0442554 0.312827 0.0490955 0.323066 33.7269 0.0193978 11.5933 0.00558861 2.84166 0.026231 4.09868 18.0959 9.14023 6.93742 3.12819 13.4133 2.95195 2.90807 -192.267 -15.3786 -63.3858 -5.0466 -15.6809 -4.85973 -20.6764 29.7532 172.311 0.0135412 0.0257155 0.00991597 -0.189577 0.0127119 0.202981 0.218993 0.0161326 0.0757772 0.0365565 0.0426581 1.07183 0.000819133 0.373125 0.128184 0.219081 -0.473331 -0.400849 -0.197447 -0.588244 -0.0670011 -6.86725 -0.778937 -2.24822 -0.795184 -1.39693 -0.98026 2.7939 -1.00186 1.93078 -0.775853 2.69466 0.133529 0.921509 0.0430425 0.304414 0.0477499 0.322897 34.1717 0.0190425 11.732 0.00549432 2.76493 0.0255681 4.13857 16.0931 8.88464 6.24431 3.04075 13.0382 2.86939 2.66025 -186.154 -14.9433 -61.3667 -4.90365 -15.2373 -4.72203 -20.0153 29.5808 171.934 0.297471 -0.0436914 1.69261 1.29191 -0.281036 -1.56372 5.35603 -0.198206 2.06694 -0.291977 1.41136 -1.91351 0.114768 -0.780803 -0.0350681 -0.60576 -64.3103 -1.60186 -19.0487 -1.60082 -9.41585 49.3519 -7.04194 18.5938 -4.54803 11.6481 19.0493 0.127967 6.00932 -0.152133 3.15433 72.4253 -1.71889 26.7494 -0.618596 -2.52277 -0.648291 10.7197 -61.5129 2.41748 -23.541 0.835532 -0.763462 0.748935 -9.85342 1831.67 34.5156 567.974 9.00212 34.7676 9.02546 162.819 1414.89 -126.435 514.294 -41.6294 -80.975 -44.2005 201.301 870.829 2248.5 0.286879 -0.0480903 1.65092 1.25121 -0.264252 -1.52331 5.18674 -0.192798 2.00268 -0.28402 1.36803 -1.97957 0.111507 -0.798904 -0.0342125 -0.612875 -62.631 -1.5583 -18.5553 -1.55733 -9.17606 47.8935 -6.84931 18.0482 -4.42376 11.3067 18.2151 0.124394 5.74058 -0.148404 3.00546 70.2329 -1.67202 25.9461 -0.601711 -2.45405 -0.630595 10.4018 -62.3364 2.34878 -23.7322 0.811797 -0.744771 0.727591 -9.86219 1782.94 33.5754 552.912 8.75783 33.8212 8.78053 158.535 1374 -122.978 499.481 -40.4921 -78.7641 -42.992 195.535 845.05 2176.79 0.00419721 0.00888626 -0.0228679 -0.0965404 0.513877 -0.198402 0.0760704 0.0439611 0.0291783 0.083766 0.0331683 0.387595 -0.00386889 0.0804713 0.157805 0.0334817 0.943767 -0.794731 0.311271 -1.11575 -0.0344644 -3.95292 0.931654 -1.4063 0.74599 -0.680613 -33.4795 1.39102 -7.97889 1.62676 -3.70725 1.01179 0.387576 0.371275 0.13387 0.737762 0.140901 0.147619 12.3714 -0.0813322 3.10355 -0.0314216 3.32233 -0.0313685 0.367749 -28.9422 16.0993 -9.58828 5.651 22.6303 5.14826 -3.15359 -121.662 18.4672 -42.5762 6.32234 14.7673 6.90459 -15.7011 11.899 64.5451 0.00462139 0.00993596 -0.0234807 -0.0925419 0.49734 -0.19219 0.0786834 0.0427445 0.0299479 0.0814375 0.0331982 0.403996 -0.00375942 0.0873435 0.153372 0.0380362 0.94272 -0.77208 0.311038 -1.08402 -0.0282758 -3.81512 0.905762 -1.35773 0.72527 -0.655915 -32.4678 1.35178 -7.73123 1.58096 -3.58905 1.02499 0.376849 0.374772 0.130164 0.717253 0.136998 0.14815 12.597 -0.079031 3.20818 -0.0305327 3.229 -0.0304809 0.421861 -28.6458 15.6404 -9.49161 5.48994 21.9868 5.00146 -3.12287 -117.688 17.9542 -41.1918 6.14712 14.3574 6.71272 -15.1952 11.9294 64.8272 0.136012 0.140991 0.8912 -0.614025 -0.776858 -0.129015 2.31177 -0.0320412 0.850261 -0.0857408 0.562486 6.1904 0.0188808 2.33073 -0.14259 1.52752 -37.6101 -0.845345 -12.3581 -1.04723 -6.98515 -20.974 -0.208768 -7.32578 -0.354992 -4.65858 56.3992 1.6569 18.7004 -0.180998 11.1931 29.341 -0.264152 10.4627 -0.0971326 -0.706178 -0.0944499 3.94373 201.665 0.426527 73.0334 0.0988124 -3.03806 0.128531 28.2314 1192.4 19.1151 393.907 6.49535 24.2805 6.06411 128.918 -538.382 -5.32215 -185.631 -1.82598 -7.78705 -1.74938 -65.8584 330.66 1527.21 0.135849 0.146185 0.858222 -0.590237 -0.770879 -0.120211 2.27887 -0.0311536 0.837164 -0.0833636 0.553266 6.21739 0.0184226 2.3326 -0.138605 1.52531 -36.4042 -0.821857 -11.9608 -1.01785 -6.75812 -20.2831 -0.201917 -7.08614 -0.344206 -4.50741 55.4153 1.61232 18.3755 -0.17534 10.9995 28.7971 -0.256831 10.2631 -0.0944451 -0.686588 -0.0918326 3.86501 200.407 0.416123 72.459 0.0965218 -2.95311 0.125446 27.9362 1156.14 18.5848 381.914 6.31519 23.6013 5.89575 124.984 -521.695 -5.15748 -179.897 -1.76934 -7.55605 -1.6953 -63.8356 323.82 1499.71 -4 0.311964 -0.531262 0.632613 3.90583 2.90337 -2.76195 5.47901 0.43731 1.80514 0.299982 1.24052 -23.2602 -0.285471 -7.7005 -0.119962 -4.50177 -23.9815 5.13199 -8.36279 4.21227 -6.0788 150.236 5.03755 51.1433 7.39952 31.5998 -210.187 -1.58853 -65.4796 0.640443 -37.9865 72.6316 3.94624 24.0451 1.29576 2.74075 1.33092 7.89199 -756.903 -6.28393 -251.27 -2.20787 -2.79961 -2.13393 -83.0803 677.332 -94.2138 233.052 -30.215 -76.769 -31.0051 82.4285 4338.84 109.732 1472.58 41.099 159.001 41.4514 507.478 857.221 702.606 0.291625 -0.545168 0.639979 3.77255 2.87092 -2.69893 5.22381 0.424941 1.72056 0.291351 1.18521 -23.2352 -0.27788 -7.6939 -0.117157 -4.50154 -23.7856 4.98603 -8.288 4.09132 -6.00604 145.598 4.8942 49.5661 7.1897 30.6273 -206.105 -1.547 -64.2481 0.619661 -37.2847 69.705 3.83467 23.0733 1.2591 2.662 1.29329 7.57086 -749.338 -6.1167 -248.782 -2.14908 -2.73327 -2.07716 -82.2737 667.382 -91.5326 229.548 -29.3527 -74.5621 -30.1221 81.1385 4209.62 106.62 1428.74 39.9375 154.505 40.279 492.382 825.387 634.712 -0.237924 -0.0425503 -1.46073 -0.704702 0.320578 1.26956 -4.23476 -0.0626806 -1.25187 -0.118947 -0.685939 -1.75085 -0.142669 -0.401482 -0.0631863 -0.0348081 58.5779 -1.67209 19.7274 -1.40118 11.5114 -26.768 2.26795 -8.80431 0.961452 -4.24696 -21.4609 -1.25943 -7.60546 -0.740062 -4.48049 -56.5901 -0.659016 -17.4936 -0.187831 -1.2039 -0.149034 -4.93213 -54.792 -3.01485 -14.45 -0.93437 -1.34807 -0.980875 -2.32052 -1761.12 27.6246 -591.44 11.8814 22.9514 9.79137 -200.238 -763.164 36.6501 -253.185 16.1683 13.4855 14.042 -83.1982 -672.378 -2005.84 -0.22984 -0.0378697 -1.42356 -0.68199 0.306086 1.23622 -4.10408 -0.0608717 -1.2127 -0.115547 -0.664213 -1.62874 -0.138643 -0.365776 -0.0613505 -0.019051 57.0202 -1.62505 19.2026 -1.36173 11.2058 -25.9654 2.20659 -8.53981 0.935923 -4.11659 -20.6774 -1.22388 -7.3316 -0.719104 -4.31836 -54.9026 -0.64011 -16.9688 -0.182403 -1.16961 -0.144674 -4.7819 -51.7269 -2.92977 -13.533 -0.907965 -1.30893 -0.953186 -2.08332 -1713.62 26.845 -575.485 11.5474 22.3032 9.51539 -194.834 -740.854 35.6628 -245.777 15.7304 13.1331 13.6628 -80.7587 -652.678 -1944.36 -0.0386829 0.00502038 -0.244991 0.0227602 -0.321286 0.314261 -0.703971 -0.133923 -0.213971 -0.000571829 -0.0645354 0.207434 -0.0426354 0.158857 0.248725 0.19259 8.67448 -0.969501 3.02695 -0.447059 2.12966 0.867417 0.00759132 0.679288 0.143808 0.488264 23.1604 2.71103 8.00252 1.58324 5.36754 -9.59356 -1.2305 -3.0112 -0.446723 -0.016711 -0.408461 -0.88023 6.61424 -0.919247 4.14086 -0.291662 5.36783 -0.249057 2.64908 -230.465 15.8405 -79.2822 3.82878 7.08881 4.61346 -28.0282 24.9323 0.232852 15.8167 1.13129 2.8604 1.21781 10.439 -116.167 -311.4 -0.0379818 0.00404115 -0.237615 0.021389 -0.31111 0.305315 -0.687979 -0.130283 -0.209206 -0.000567797 -0.063425 0.183601 -0.0414778 0.148462 0.241929 0.18369 8.42553 -0.94326 2.94026 -0.434993 2.06901 0.829334 0.00723248 0.655933 0.139715 0.472037 22.4776 2.63691 7.76718 1.53994 5.21087 -9.36099 -1.19706 -2.93878 -0.434577 -0.01636 -0.39736 -0.859467 6.04165 -0.894289 3.89709 -0.283745 5.22115 -0.242304 2.53315 -223.959 15.4121 -77.0464 3.7256 6.89773 4.48885 -27.2391 23.975 0.223583 15.2925 1.09941 2.7791 1.18359 10.1231 -113.263 -304.401 -0.279577 0.0813715 -1.37115 -1.16954 -0.541183 1.47572 -4.6507 -0.120676 -1.51173 -0.150172 -0.941996 3.61605 0.0420371 1.11831 0.112451 0.692508 59.6361 -2.42834 20.5267 -1.83465 11.6723 -42.3292 -2.63394 -15.4026 -0.251633 -10.0629 37.5148 -0.804696 12.3218 -0.420024 7.68873 -58.1733 -1.01817 -19.0788 -0.340518 -1.31426 -0.338469 -6.1596 117.803 0.908059 37.413 0.315144 2.46569 0.286592 11.19 -1942.66 51.1922 -662.341 17.7414 37.7287 17.2997 -230.788 -1150.57 -50.5907 -408.266 -19.6861 -7.24156 -17.3162 -153.05 -647.232 -1885.36 -0.267573 0.0901711 -1.34449 -1.12796 -0.543931 1.44109 -4.48659 -0.117328 -1.45807 -0.145918 -0.908796 3.75355 0.0409079 1.16663 0.109646 0.721024 58.2335 -2.3608 20.0415 -1.78327 11.3993 -40.9927 -2.56005 -14.9209 -0.243511 -9.75052 37.0877 -0.781996 12.1857 -0.407409 7.60001 -56.2697 -0.989928 -18.4527 -0.331073 -1.27708 -0.329083 -5.95633 119.65 0.883661 38.0817 0.306664 2.40406 0.278909 11.4495 -1894.34 49.7682 -645.832 17.2478 36.6713 16.8186 -225.013 -1115.77 -49.1728 -395.974 -19.135 -7.02041 -16.8311 -148.478 -626.883 -1816.83 -0.0296455 -0.0254146 -0.234604 0.510152 -0.169815 0.0638477 -0.509663 -0.0123757 -0.168051 0.0236193 -0.0702738 -1.13026 0.0171371 -0.445925 0.195544 -0.205113 9.73161 0.216403 3.11576 0.260113 1.68976 18.3936 0.478447 6.01949 0.55428 3.45353 11.9302 2.66165 4.38412 1.87636 2.80815 -6.52587 -0.106221 -2.16085 -0.0360687 0.196431 -0.0314589 -0.707869 -36.9323 0.368484 -13.8067 0.124768 4.20745 0.144216 -5.56955 -303.412 -4.97372 -98.6707 -1.36946 -5.9709 -1.80571 -31.3152 497.819 11.1324 164.075 3.93296 11.7864 3.67507 53.4561 -74.1464 -321.331 -0.0300576 -0.027825 -0.225166 0.493547 -0.160053 0.0604221 -0.506101 -0.0120405 -0.16692 0.0229495 -0.0704459 -1.16627 0.0166607 -0.456051 0.190123 -0.212927 9.40208 0.210171 3.00931 0.252628 1.6307 17.8418 0.464607 5.83856 0.53856 3.34926 11.4222 2.58798 4.20345 1.82427 2.6947 -6.43544 -0.103344 -2.13116 -0.0350914 0.190857 -0.0306083 -0.698343 -37.3643 0.35824 -13.9101 0.121298 4.0908 0.140212 -5.57777 -293.785 -4.83113 -95.5268 -1.32984 -5.79982 -1.75414 -30.3089 483.306 10.8141 159.288 3.82055 11.4538 3.56987 51.8937 -72.8657 -317.361 -0.145312 -0.138072 -0.992369 0.505145 0.94877 0.221545 -2.60572 0.014289 -0.814568 0.0386858 -0.467379 -6.08719 -0.0754332 -1.79298 -0.075078 -0.903837 36.9919 1.37321 12.5571 1.35373 7.06999 18.9294 -1.26184 6.3755 -0.785103 4.28369 -68.3267 0.22669 -21.8621 -0.110218 -12.4237 -34.8444 0.0871489 -11.1532 -0.00118826 0.304979 0.0270405 -3.42138 -198.365 -1.65439 -61.0599 -0.582289 -1.66992 -0.549013 -16.9975 -1036.02 -29.4766 -350.283 -9.47885 -28.2268 -10.0152 -119.628 533.871 -22.2348 179.326 -7.05571 -12.6364 -7.47443 60.6373 -413.589 -1703.78 -0.146241 -0.14622 -0.954756 0.480838 0.942531 0.209883 -2.57787 0.013747 -0.806839 0.037477 -0.463421 -6.17753 -0.0734652 -1.8297 -0.0732089 -0.930782 35.7821 1.33334 12.1472 1.31489 6.83599 18.2129 -1.22887 6.13471 -0.765913 4.12632 -67.1595 0.220126 -21.4987 -0.10818 -12.2252 -34.2759 0.0834266 -10.977 -0.00160282 0.295303 0.0258465 -3.3712 -198.471 -1.61119 -61.2369 -0.567057 -1.62821 -0.534684 -17.1504 -1003.94 -28.6267 -339.447 -9.20573 -27.4205 -9.72669 -115.933 515.502 -21.6558 173.162 -6.87245 -12.3341 -7.27971 58.5574 -405.683 -1677.33 -0.00320903 -0.00803328 0.00733277 0.0715072 -0.313171 0.137868 -0.0591841 0.0226251 -0.0165302 -0.00134412 -0.0012094 -0.365109 0.0627522 -0.128659 -0.0723597 -0.0596265 -0.293411 -0.431263 -0.225763 -0.129751 -0.301363 2.54258 0.1692 0.848365 0.86519 0.558567 22.9131 -0.574524 7.68388 -0.373301 4.66355 -0.792385 0.198178 -0.236293 0.069147 -0.0128428 0.0706913 -0.0616971 -12.052 1.3587 -4.17011 0.444427 -1.57329 0.445636 -1.50294 8.53617 8.25932 5.29578 2.45282 2.49329 2.55171 3.35972 68.0086 3.1379 22.7016 1.29683 15.591 1.17138 7.59638 -9.35618 -57.2993 -0.00374677 -0.00935614 0.00849249 0.0682998 -0.302078 0.133342 -0.0630701 0.0219989 -0.0179176 -0.00132848 -0.00228767 -0.3886 0.0610417 -0.136318 -0.0704403 -0.0647141 -0.311419 -0.419736 -0.228344 -0.126357 -0.29854 2.451 0.164498 0.817799 0.841603 0.538866 22.1966 -0.559514 7.44377 -0.363589 4.518 -0.819155 0.192692 -0.246018 0.067234 -0.0126774 0.0687368 -0.0654324 -12.449 1.32167 -4.29863 0.432311 -1.53155 0.433489 -1.54296 8.80091 8.03854 5.31849 2.38738 2.42806 2.48357 3.32466 65.7606 3.05078 21.9511 1.26101 15.166 1.13894 7.34522 -9.5266 -58.3248 -0.082677 -0.11955 -0.40532 0.992089 0.05092 -0.169372 -1.43837 0.0331996 -0.450647 0.008328 -0.253145 -5.2777 0.0627067 -1.73427 -0.0726518 -0.984174 16.3374 0.642826 5.99621 0.433261 3.6144 37.2945 -0.234538 12.3763 -0.0429272 7.68423 -4.08768 1.31321 -0.106345 1.07265 1.16147 -18.5833 0.275381 -5.96274 0.0897024 0.0568659 0.0886131 -1.85356 -171.774 1.31373 -56.7623 0.467574 -1.60865 0.417605 -18.6954 -496.264 -13.7566 -177.134 -4.9759 -9.7529 -4.74894 -66.4168 1053.39 0.230197 350.476 -0.884143 3.06188 0.217547 116.363 -212.892 -1063.47 -0.0852205 -0.12839 -0.38253 0.953754 0.0700974 -0.171117 -1.43982 0.0322126 -0.452034 0.00799925 -0.25454 -5.39246 0.0607976 -1.77341 -0.0708295 -1.00942 15.6486 0.623894 5.75049 0.41982 3.4659 36.0533 -0.230663 11.9639 -0.0439496 7.42928 -4.72352 1.27615 -0.354024 1.04136 0.977812 -18.4212 0.267177 -5.91606 0.0870267 0.054453 0.08596 -1.84232 -172.62 1.27365 -57.0621 0.453327 -1.56817 0.404774 -18.8043 -477.69 -13.3526 -170.6 -4.82987 -9.45333 -4.60963 -64.0231 1020.22 0.173514 339.434 -0.876261 2.93464 0.194544 112.692 -210.008 -1053.05 0.16796 0.0756109 1.33285 1.23792 -1.13447 -1.51234 2.89829 0.344917 0.967858 0.145963 0.602648 3.04249 -0.0442937 1.1597 0.0621629 0.862407 -56.9343 1.90731 -17.9896 0.157403 -10.7499 48.5637 -3.17687 17.9676 -0.403209 10.7605 77.045 3.49848 26.6318 2.11368 16.3977 37.681 3.04951 12.6102 1.13123 1.33814 1.08403 4.2132 94.0987 -0.88905 34.4323 -0.113442 1.33058 -0.266753 13.527 1821.45 -36.0363 586.553 -11.6832 2.13782 -11.072 181.952 1430.88 -47.2299 515.808 -26.0647 3.49879 -18.362 199.011 435.963 1484.85 0.15872 0.0625888 1.30665 1.19298 -1.08489 -1.47628 2.77771 0.33509 0.927508 0.141655 0.577669 2.72956 -0.043321 1.05111 0.0601804 0.792442 -55.5771 1.8521 -17.5651 0.150853 -10.4968 47.0019 -3.09435 17.3955 -0.396756 10.4167 74.2805 3.40005 25.6822 2.05361 15.8153 36.2834 2.96266 12.142 1.09903 1.29875 1.05314 4.05622 86.708 -0.869744 31.8787 -0.112109 1.28827 -0.261121 12.6156 1775.49 -34.9888 571.816 -11.3433 2.12362 -10.7496 177.422 1386.84 -46.034 500.009 -25.3835 3.30568 -17.8943 192.964 420.779 1426.08 0.357953 -0.368954 1.04241 1.49768 1.34393 -1.04698 6.34907 0.160605 2.26384 0.168014 1.44084 -15.9297 -0.143122 -5.39978 -0.21706 -3.23006 -39.3376 1.13989 -11.6311 1.21497 -5.75276 56.9662 0.103787 19.6458 1.72654 12.7752 -94.4702 1.09803 -32.3163 0.797749 -20.0988 84.5794 1.46303 29.5523 0.554338 1.63692 0.487232 10.7879 -514.133 -3.09175 -173.421 -1.06724 -4.93268 -1.04177 -59.0747 1112.23 -20.4869 343.98 -6.16365 -20.883 -6.13837 97.0018 1626.26 8.73135 555.432 0.0524587 38.383 2.35649 193.552 1001.89 1665.51 0.345085 -0.365924 1.01987 1.44989 1.31848 -1.02135 6.14709 0.15613 2.19239 0.163233 1.39564 -15.6432 -0.139179 -5.30191 -0.211298 -3.17168 -38.3681 1.10805 -11.3493 1.18073 -5.61833 55.2696 0.0994067 19.0619 1.67756 12.3972 -92.2681 1.06704 -31.5599 0.774484 -19.6257 82.0057 1.42227 28.6564 0.538903 1.59045 0.473659 10.4631 -503.224 -3.00657 -169.731 -1.03784 -4.80145 -1.01307 -57.8108 1083.7 -19.9143 335.217 -5.99109 -20.2933 -5.96657 94.574 1578.98 8.46112 539.298 0.0412963 37.298 2.28169 187.94 972.094 1607.27 0.0103476 0.0178526 0.0296641 -0.187161 -0.0908066 0.186529 0.187299 -0.0686908 0.0315384 -0.0269238 0.0199292 0.770992 0.0741479 0.279505 0.169733 0.182719 -1.19909 0.656612 -0.304527 0.50114 -0.144711 -7.1579 0.757932 -1.43529 -0.170335 -0.705156 6.07477 3.03353 2.22057 1.69343 1.39488 2.5058 -0.604003 0.564003 -0.251075 -0.232035 -0.233168 0.00471747 24.4773 1.55902 8.6385 0.475859 3.56679 0.482811 3.18386 36.7888 -13.4357 10.3209 -4.23069 -10.2269 -4.29391 2.12969 -205.674 12.266 -50.7356 8.80074 -5.01555 6.40949 -4.72112 29.6923 144.521 0.0109592 0.0194842 0.0267551 -0.180032 -0.0916527 0.18254 0.190066 -0.066748 0.0333382 -0.0261181 0.0210099 0.794201 0.0721202 0.286659 0.165081 0.186622 -1.12293 0.638696 -0.281716 0.487564 -0.131919 -6.92236 0.738173 -1.38289 -0.164664 -0.677847 6.0179 2.95025 2.19638 1.64706 1.37872 2.50684 -0.586917 0.572055 -0.243996 -0.225077 -0.226579 0.0126066 24.7334 1.51638 8.71145 0.462854 3.46903 0.469617 3.20033 34.8859 -13.0691 9.7392 -4.11531 -9.94993 -4.17683 1.97128 -199.263 11.9499 -49.0879 8.56571 -4.85836 6.24051 -4.50664 29.4937 144.013 0.28406 -0.122115 1.29174 1.22482 0.774084 -1.459 4.8708 0.341209 1.71385 0.163759 1.04442 -5.20147 -0.188685 -1.58177 -0.107757 -0.759346 -56.664 4.15933 -18.1639 2.50466 -10.2656 46.7707 1.86406 14.1422 0.479197 9.25143 -52.1054 -0.993231 -18.1887 -1.01018 -11.3696 62.8039 3.03773 21.783 1.17421 1.53852 1.08758 7.8379 -163.748 -3.98277 -51.4412 -1.34782 -2.3014 -1.35493 -15.0464 1861.52 -86.2876 606.042 -26.7318 -50.6175 -27.0099 191.22 1341.28 49.6551 421.157 11.8364 18.7478 11.9581 121.473 720.286 1721.23 0.271765 -0.129348 1.26696 1.18098 0.769618 -1.42477 4.69747 0.331532 1.65344 0.158968 1.00763 -5.27824 -0.183639 -1.6117 -0.104983 -0.782648 -55.3316 4.04173 -17.7405 2.43331 -10.0296 45.2825 1.80634 13.6857 0.461856 8.95497 -51.227 -0.96631 -17.8736 -0.982973 -11.1682 60.731 2.95163 21.0674 1.14095 1.4937 1.05673 7.58252 -163.808 -3.8762 -51.5506 -1.31168 -2.24203 -1.31863 -15.1428 1815.07 -83.8458 590.973 -25.9748 -49.1729 -26.2454 186.505 1300.39 48.1614 408.233 11.4644 18.1495 11.5847 117.682 697.443 1656.93 -0.000736274 -0.00134637 -0.000848234 0.0115408 -0.000554292 -0.0120904 -0.0124486 -0.015091 -0.00338012 0.0102498 -0.00343445 -0.0597062 -0.0255686 -0.0143614 0.0981544 -0.0200075 0.0355336 0.398863 0.00918077 0.125829 0.0144582 0.415322 0.388614 0.205995 -0.234818 0.181736 0.0338914 4.63175 -0.0398946 3.18434 0.0388729 -0.155463 -0.124719 -0.0454819 -0.0434609 0.0845627 -0.0429628 -0.0108266 -1.94323 -0.54907 -0.528849 -0.182015 2.10672 -0.190247 -0.0959932 -1.15728 -8.8275 -0.326951 -2.82531 -2.78588 -2.95732 -0.0706307 11.2337 7.0681 4.96723 2.62604 -4.18578 2.4951 2.45032 -1.71929 -9.94515 -0.000782827 -0.00148294 -0.000645879 0.0110768 -0.000254812 -0.0118571 -0.012658 -0.0146753 -0.00347131 0.009966 -0.00345087 -0.06179 -0.0248646 -0.015209 0.0954459 -0.0202036 0.0305938 0.387864 0.00760609 0.122348 0.0132649 0.401244 0.37787 0.199439 -0.228386 0.176196 0.0229708 4.50413 -0.0421336 3.09658 0.0357891 -0.155744 -0.121284 -0.0457519 -0.0422639 0.082221 -0.0417796 -0.0110371 -1.96975 -0.533953 -0.540973 -0.177004 2.04859 -0.185009 -0.102253 -1.03775 -8.58408 -0.288694 -2.7474 -2.70881 -2.87577 -0.0589135 10.8767 6.87269 4.81448 2.55347 -4.07114 2.42614 2.37749 -1.70964 -9.92578 0.197592 -0.0113856 1.04255 0.649727 0.687998 -1.2717 3.5645 -0.177905 1.30029 -0.0636407 0.770076 -0.48535 -0.0945825 -0.169032 -0.0378324 -0.027311 -39.5838 -2.00861 -11.696 -1.17445 -5.93054 24.8427 -2.98719 10.0992 -2.59981 7.23801 -47.0233 -0.115405 -15.7813 -0.196415 -9.54906 48.2306 -1.55879 17.1332 -0.52261 -0.499995 -0.558701 6.44424 -15.4658 -2.01004 -5.31015 -0.7494 -0.807238 -0.664092 -1.86864 1127.15 40.6561 348.96 12.9537 24.9882 12.5167 99.36 712.444 -52.9805 273.096 -18.5189 -46.6934 -19.7465 116.205 580.101 1563.6 0.192045 -0.0112956 1.01399 0.631597 0.669375 -1.23672 3.46528 -0.172999 1.26412 -0.0618886 0.748652 -0.476712 -0.0919765 -0.165954 -0.0367929 -0.0275105 -38.4953 -1.95322 -11.3745 -1.14207 -5.7677 24.1533 -2.90483 9.81925 -2.52812 7.03749 -45.7381 -0.112223 -15.35 -0.191014 -9.28805 46.892 -1.5158 16.6578 -0.508196 -0.486234 -0.543292 6.26553 -15.1399 -1.95466 -5.19726 -0.728749 -0.785059 -0.645795 -1.8283 1096.12 39.5347 339.355 12.5964 24.2992 12.1715 96.6267 692.711 -51.5199 265.536 -18.0083 -45.406 -19.2021 112.99 564.024 1520.07 0.00793591 0.0181582 -0.0627844 -0.200338 1.28979 -0.54903 0.144684 0.0394285 0.0353492 0.0362136 0.0147947 0.794797 0.00649608 0.1754 -0.00537543 0.056158 2.58462 -0.612013 0.983173 -0.50254 0.622024 -8.20075 0.451701 -2.95116 1.10521 -1.89812 -84.0395 -0.132845 -26.2986 -0.280738 -15.529 1.92803 0.349493 0.530594 0.13031 0.323055 0.117691 0.0994441 25.3969 0.136648 6.59193 0.0467677 -0.104821 0.0347643 0.944827 -79.1964 12.2521 -28.8971 3.97119 10.0185 4.24669 -11.3241 -252.378 7.88827 -89.0122 3.45413 21.5486 3.23986 -32.9011 22.6953 127.563 0.00892973 0.0205643 -0.0638355 -0.191826 1.24882 -0.532157 0.151284 0.0383718 0.0379278 0.0352765 0.016547 0.833723 0.00631287 0.190969 -0.00516548 0.0669152 2.56908 -0.594282 0.974607 -0.487889 0.616151 -7.91046 0.439908 -2.84795 1.07479 -1.83222 -81.5173 -0.128945 -25.5056 -0.272434 -15.0601 1.96733 0.340121 0.546991 0.1268 0.314682 0.114542 0.107186 25.9701 0.132794 6.83727 0.0454486 -0.100638 0.0337847 1.06288 -78.1287 11.8969 -28.4716 3.85586 9.72619 4.12371 -11.1352 -244.043 7.68531 -86.09 3.3642 20.9563 3.15555 -31.8317 22.8768 128.685 0.10456 0.109364 0.657223 -0.553587 0.0567568 -0.410066 1.7791 -0.0472978 0.632662 -0.0191744 0.425266 4.81364 -0.0552395 1.7698 0.101299 1.25477 -27.7209 -1.06276 -8.79178 -1.07318 -4.68822 -18.9099 0.234771 -5.62367 0.247646 -3.14929 -3.85317 0.718521 -0.672102 0.0446885 -0.312745 22.5884 -0.394426 7.87153 -0.133472 -0.148229 -0.143011 2.8648 156.94 -1.17882 55.9129 -0.444758 2.22139 -0.412352 21.1432 878.713 23.3896 283.577 7.58097 24.2692 7.73035 88.2628 -485.403 2.44728 -150.557 1.32638 2.70379 0.425263 -42.9584 254.606 1179.74 0.104882 0.114474 0.631508 -0.532184 0.0417193 -0.3942 1.75753 -0.0459988 0.624424 -0.0186067 0.419137 4.85761 -0.0536947 1.78008 0.098663 1.25586 -26.8025 -1.03344 -8.49769 -1.0432 -4.52737 -18.2878 0.229478 -5.43445 0.24198 -3.04162 -3.26113 0.699335 -0.490979 0.0441515 -0.205961 22.2012 -0.383592 7.73342 -0.129805 -0.143806 -0.139084 2.81239 156.455 -1.14584 55.6558 -0.432359 2.16354 -0.400821 20.991 851.363 22.7448 274.712 7.37182 23.5925 7.51726 85.4759 -470.37 2.39928 -145.846 1.29685 2.64841 0.419713 -41.581 249.605 1160.2 -5 0.21018 0.0427708 1.25883 0.535546 0.0995692 -1.21671 3.73065 0.0245661 1.13302 0.0204851 0.627241 1.86966 -0.0615756 0.348172 -0.037481 -0.0112396 -47.2336 0.462465 -15.9418 0.26688 -9.19743 20.6513 0.0866699 5.39645 -0.526708 2.74327 -7.11646 -0.881109 -2.41684 -0.581203 -1.41868 49.6305 0.265325 15.5791 0.0635281 0.237446 0.0708888 4.53895 60.8083 -1.32033 14.3382 -0.498792 -0.792721 -0.483278 0.732154 1329.54 -4.58221 447.566 -3.8552 -0.553083 -1.98921 152.071 596.913 3.41805 171.117 1.66224 -7.87885 1.01731 38.2984 586.796 1888.8 0.205212 0.043619 1.22232 0.522574 0.0934349 -1.18219 3.63507 0.0239092 1.10422 0.0199446 0.611426 1.86187 -0.0598557 0.353186 -0.0364106 -0.00212279 -45.8968 0.450006 -15.4908 0.259847 -8.93682 20.1162 0.0845839 5.25926 -0.511773 2.67467 -6.79798 -0.856625 -2.30925 -0.56494 -1.35491 48.3261 0.25819 15.171 0.061838 0.231113 0.0689957 4.42101 60.0762 -1.28345 14.2583 -0.484873 -0.770065 -0.469787 0.817502 1292.22 -4.46148 435.005 -3.7508 -0.544062 -1.93624 147.803 581.109 3.32961 166.62 1.61829 -7.65374 0.991244 37.3186 571.181 1840.11 -0.510694 1.66758 1.5964 -2.69318 -7.01044 -0.163633 -9.06707 -0.810907 -3.54515 -0.868535 -2.48023 70.2852 -0.711687 23.0221 -0.0684144 13.3627 -63.7936 -1.65652 -20.831 -0.709987 -11.9636 -102.248 -2.74386 -36.6255 -5.23564 -25.9071 471.925 0.630677 154.216 1.03454 91.6915 -121.064 -7.44228 -45.1297 -2.66128 -8.04852 -2.80022 -18.2039 2217.43 -14.2523 731.145 -4.58366 -0.598687 -4.642 238.422 1915.68 39.5796 630.268 11.1661 19.7915 12.7756 204.508 -2914.62 -76.8847 -1023.89 -26.3977 -117.86 -30.8991 -377.874 -1437.82 1597.38 -0.488323 1.64068 1.53367 -2.60098 -6.84697 -0.148782 -8.74245 -0.788028 -3.42224 -0.843889 -2.39651 68.7424 -0.691564 22.5194 -0.0660566 13.0738 -61.6546 -1.60688 -20.1298 -0.687069 -11.5563 -99.0793 -2.65928 -35.4974 -5.08415 -25.1191 459.877 0.616642 150.287 1.00825 89.3578 -117.054 -7.2324 -43.6588 -2.58627 -7.82033 -2.72131 -17.6248 2164.48 -13.849 713.721 -4.45383 -0.572408 -4.51057 232.765 1855.14 38.4076 610.314 10.8315 19.178 12.3968 198.009 -2827.46 -74.5912 -993.359 -25.608 -114.472 -29.9851 -366.664 -1392.14 1585.38 -0.284461 0.271283 -0.874363 -1.17926 -1.32681 1.04735 -5.15677 -0.0451384 -1.75232 -0.0644306 -1.1807 11.7519 0.182029 3.8297 0.173838 2.19329 31.0115 -1.20026 10.5013 -1.03217 5.58857 -45.2856 -4.64383 -14.8764 -3.23935 -8.95148 95.8778 2.43912 31.8314 1.46485 19.1301 -70.1848 -0.517248 -23.7064 -0.121986 -0.668972 -0.182227 -8.10048 380.84 3.96827 125.08 1.29962 3.82 1.30861 40.4805 -824.383 16.4818 -277.921 6.0373 15.3088 5.79334 -94.5764 -1304.97 -93.8121 -431.251 -33.7016 -67.3491 -32.7815 -141.306 -849.314 -1428.52 -0.274961 0.268011 -0.853896 -1.1434 -1.29751 1.02059 -5.00029 -0.0438341 -1.69924 -0.0626158 -1.1453 11.5204 0.177091 3.75492 0.169143 2.15132 30.2253 -1.16647 10.2349 -1.00335 5.44851 -43.9792 -4.51638 -14.4468 -3.15013 -8.69299 93.5108 2.37329 31.0461 1.42536 18.6582 -68.1265 -0.502475 -23.0117 -0.118445 -0.650203 -0.177035 -7.86348 372.371 3.8606 122.309 1.26436 3.71681 1.27311 39.59 -802.953 16.0135 -270.693 5.86619 14.8796 5.62899 -92.1149 -1268.01 -91.238 -419.029 -32.777 -65.4954 -31.8822 -137.297 -824.838 -1382.19 -0.0117988 -0.00858281 -0.103216 -0.0820179 0.108828 0.111976 -0.19538 0.113295 -0.063776 -0.0476232 -0.0499384 -0.357757 -0.0933792 -0.10376 -0.305902 -0.103165 4.49116 2.48095 1.59813 0.055706 0.99895 -2.96668 -7.12035 -0.613403 -5.91432 -0.42853 -7.45391 -0.215108 -2.1007 -3.25729 -1.36756 -2.44018 0.945558 -0.802502 0.318084 -0.400172 0.303921 -0.261456 -11.4093 -2.00629 -3.47171 -0.717254 -6.57555 -0.815215 -0.940076 -146.322 -53.9552 -51.0222 -19.1053 -1.36616 -18.3328 -18.5376 -80.6221 -129.313 -20.1562 -45.0723 -107.433 -42.7791 -2.23502 -27.1285 -114.328 -0.0110819 -0.00733909 -0.101386 -0.0789058 0.104215 0.109441 -0.186723 0.110172 -0.0609261 -0.0462996 -0.0479027 -0.326259 -0.0908012 -0.0936795 -0.297438 -0.0959782 4.38938 2.41258 1.56144 0.0542407 0.97586 -2.86944 -6.92386 -0.591295 -5.7511 -0.413532 -7.19294 -0.20913 -2.02419 -3.16736 -1.3186 -2.34559 0.919495 -0.771259 0.309316 -0.38905 0.295544 -0.2512 -10.63 -1.9509 -3.22091 -0.697454 -6.39362 -0.792712 -0.862348 -142.766 -52.4683 -49.7753 -18.5788 -1.33002 -17.8276 -18.0801 -78.119 -125.744 -19.5062 -43.8285 -104.468 -41.5986 -2.14138 -26.1524 -109.667 0.110142 0.143198 0.664425 -0.980752 -0.980386 0.39274 1.89472 -0.0349258 0.607603 -0.028564 0.343449 6.3107 0.0269135 1.96041 0.0557672 1.06734 -27.526 -0.547745 -9.49324 -0.404175 -5.52057 -35.3133 1.50098 -11.9135 0.439367 -7.52201 69.765 1.19216 23.3209 -0.118669 13.9151 24.2655 -0.293597 7.889 -0.0989281 -0.226274 -0.0989309 2.49025 205.605 0.586695 65.4696 0.196859 1.2582 0.172216 19.7404 857.843 12.7275 293.124 5.23524 9.98774 4.40983 102.304 -955.311 22.3085 -321.298 7.36945 4.51612 7.57024 -108.846 275.73 1347.72 0.111944 0.151502 0.634382 -0.94359 -0.973553 0.388545 1.88376 -0.0339494 0.60463 -0.0276956 0.342292 6.40135 0.0261983 1.99464 0.0544468 1.09097 -26.5248 -0.531564 -9.15029 -0.391721 -5.31914 -34.1591 1.46256 -11.5246 0.429292 -7.27827 68.5606 1.16181 22.9181 -0.113129 13.6763 23.9486 -0.285388 7.78904 -0.0961618 -0.219346 -0.0961644 2.46089 205.652 0.5711 65.5713 0.191631 1.2282 0.167669 19.8327 829.184 12.3543 283.364 5.08354 9.68529 4.28089 98.9177 -925.751 21.7464 -311.363 7.18467 4.42799 7.37944 -105.485 271.132 1329.82 -0.00207638 -0.00146936 -0.015778 0.0230293 -0.0113279 0.0100357 -0.0373841 -0.10636 -0.03398 -0.107174 -0.0261492 -0.0661433 -0.126725 -0.060184 -0.105634 -0.0475726 0.587639 0.275431 0.0363903 0.449947 -0.00846834 0.865422 1.82523 0.270176 1.23474 0.207533 0.803897 0.684533 -0.108653 0.759108 -0.0329668 -0.500575 -0.946079 -0.358417 -0.310704 -0.953302 -0.327433 -0.243901 -2.16982 -2.73383 -1.54624 -0.890316 -2.27915 -0.928461 -1.04872 -16.453 -5.20768 -2.51517 -1.8486 -8.45489 -1.68462 1.09299 24.4308 34.4487 7.80497 10.8749 23.3552 11.5386 2.4325 -5.94555 -22.8391 -0.00212308 -0.00168075 -0.0151264 0.0221767 -0.0105986 0.00964241 -0.0372793 -0.103441 -0.0333553 -0.104233 -0.025618 -0.0697566 -0.123245 -0.0603431 -0.102736 -0.0473571 0.567417 0.267818 0.0340233 0.437549 -0.00907338 0.837502 1.77504 0.261369 1.20076 0.200994 0.766835 0.665717 -0.11067 0.738229 -0.0350738 -0.49502 -0.920112 -0.351315 -0.302176 -0.927136 -0.318446 -0.238124 -2.22735 -2.65876 -1.54285 -0.865869 -2.21661 -0.902966 -1.03298 -15.9247 -5.06375 -2.42052 -1.79754 -8.22193 -1.63805 1.07158 23.6815 33.5015 7.56446 10.5759 22.7125 11.2213 2.35694 -5.85508 -22.6407 -0.172032 -0.0211043 -0.988583 -0.447729 -0.575159 1.20915 -3.02574 0.150587 -1.07137 0.0276934 -0.666502 -0.927716 0.129492 -0.502661 0.038945 -0.364086 37.7728 2.25908 12.6671 0.958584 7.05026 -16.0006 -1.59861 -4.98988 -0.931094 -2.80309 42.1333 0.715727 13.6161 0.566972 8.18435 -39.8943 1.29159 -13.8629 0.436047 0.193001 0.42449 -4.98901 -30.2983 2.80325 -14.2961 0.904854 0.831321 0.912741 -7.56161 -1082.64 -45.3922 -362.969 -15.3234 -20.0185 -14.9123 -121.932 -428.708 -29.2842 -136.873 -8.94018 -17.512 -9.27503 -41.5183 -467.506 -1493.7 -0.167849 -0.0217153 -0.960749 -0.43657 -0.557571 1.17578 -2.94796 0.146496 -1.04375 0.0269269 -0.649293 -0.928213 0.125975 -0.497597 0.0378577 -0.359367 36.7292 2.19773 12.3172 0.932512 6.8551 -15.5844 -1.55538 -4.86047 -0.905969 -2.73063 40.9181 0.6959 13.2226 0.551296 7.94783 -38.8502 1.2565 -13.4996 0.4242 0.18763 0.412957 -4.85795 -30.0328 2.72711 -14.0942 0.880277 0.808102 0.887951 -7.41869 -1052.92 -44.1597 -353.004 -14.9073 -19.4742 -14.5074 -118.585 -417.401 -28.4922 -133.268 -8.69842 -17.0393 -9.02422 -40.4279 -455.162 -1455.2 -0.0371282 -0.0615741 -0.0809869 0.700276 -0.0742136 -0.619886 -0.652351 -0.0329024 -0.200655 0.00817306 -0.111682 -2.74994 -0.199814 -0.817329 0.00853886 -0.449484 3.19893 0.365766 0.910969 -0.0908597 0.40599 26.3199 -1.19837 9.00082 -1.07297 5.40973 5.11697 1.4003 0.992825 0.482521 0.414949 -8.45526 -0.286219 -2.68145 -0.0991833 0.0634073 -0.0874009 -0.803264 -89.8349 -4.31826 -27.8297 -1.50842 0.159845 -1.43391 -7.86225 -96.5011 -7.56056 -29.1171 -2.70816 1.66075 -3.38772 -7.78338 743.364 -19.3046 252.349 -5.8866 -17.4913 -6.27892 87.1756 -97.0185 -511.425 -0.0397465 -0.0690294 -0.0700745 0.672709 -0.0566247 -0.60747 -0.665474 -0.0320307 -0.205574 0.00787242 -0.114938 -2.87061 -0.194362 -0.860465 0.00814691 -0.47665 2.93404 0.354809 0.82643 -0.0893475 0.358735 25.4343 -1.16695 8.69913 -1.04472 5.22824 4.40928 1.36091 0.776289 0.46803 0.289413 -8.48786 -0.27863 -2.69679 -0.0965477 0.0610157 -0.0850999 -0.811345 -91.5763 -4.20041 -28.4722 -1.46726 0.152078 -1.39481 -8.11788 -90.2437 -7.33435 -27.1047 -2.62717 1.63518 -3.28807 -7.15851 719.776 -18.804 244.356 -5.73506 -17.035 -6.11655 84.4238 -96.6133 -511.661 0.185833 0.13205 1.2697 -0.0690829 -1.10439 -0.55766 3.22365 -0.0912019 1.08526 -0.0172987 0.602556 5.48538 0.191604 1.84327 0.081396 1.02675 -54.1535 -0.402403 -18.1583 -0.0362039 -10.8798 -2.74226 -2.3984 -0.649609 -2.03276 -0.977337 75.2227 -1.86815 26.5057 -1.39944 16.4067 41.9852 -0.732943 14.1267 -0.333627 -0.0718913 -0.269636 4.83509 171.516 4.06825 57.531 1.24231 1.76025 1.33441 19.3511 1731.59 12.9585 579.93 1.48768 5.98788 3.5743 195.207 -81.1142 -48.0133 -22.0603 -16.2716 -40.6095 -15.7874 -3.31624 486.192 1817.57 0.179458 0.125536 1.23702 -0.0697987 -1.06887 -0.543668 3.12319 -0.088691 1.05144 -0.0168713 0.583589 5.27296 0.186169 1.77199 0.0790542 0.986165 -52.6982 -0.391599 -17.6702 -0.0357433 -10.5875 -2.71756 -2.3329 -0.649206 -1.97708 -0.960939 72.9594 -1.81595 25.7108 -1.36047 15.9154 40.721 -0.712793 13.7014 -0.324418 -0.0703737 -0.262224 4.68962 165.484 3.95288 55.5094 1.20704 1.70965 1.29657 18.6717 1684.41 12.6055 564.125 1.4493 5.83199 3.47739 189.887 -79.8667 -46.7014 -21.7921 -15.8285 -39.4968 -15.3573 -3.34566 471.808 1762.23 0.00747974 0.00644124 0.0558881 -0.105848 0.0323697 -0.0216266 0.13477 -0.00539447 0.0593328 -0.101881 0.0302868 0.287379 0.00883673 0.123518 -0.341776 0.0736991 -2.09765 0.0446844 -0.661104 0.52627 -0.350314 -4.02204 1.76893 -1.56009 1.01111 -0.901769 -2.24201 -1.39488 -0.792271 -1.01544 -0.458871 1.8047 -0.0471726 0.730672 -0.000167653 -0.902347 -0.0112864 0.32702 9.37437 0.190149 3.72248 0.0653519 -7.33691 0.0244683 1.62822 59.2015 -0.789427 19.0766 -0.429571 -9.80836 -0.33504 5.94051 -114.782 33.2017 -42.497 11.1852 18.8615 10.9228 -16.9959 21.4331 85.7302 0.00767709 0.00724013 0.0534854 -0.102054 0.0298793 -0.0205757 0.134635 -0.00524072 0.0588954 -0.0990452 0.0301782 0.300419 0.00859443 0.127112 -0.33229 0.0758777 -2.02349 0.0434915 -0.637388 0.511802 -0.337264 -3.89432 1.72021 -1.51142 0.983315 -0.873472 -2.12406 -1.35622 -0.751645 -0.987196 -0.434894 1.78671 -0.0458274 0.72116 -0.000149031 -0.877227 -0.010961 0.321578 9.56597 0.184935 3.7701 0.0635598 -7.13328 0.023807 1.63358 57.26 -0.768403 18.4467 -0.417973 -9.53873 -0.326049 5.74148 -111.294 32.2874 -41.2165 10.8771 18.343 10.622 -16.4904 21.1241 85.0168 -0.55309 1.09862 0.208703 -0.642154 -1.43486 -1.61277 -9.79762 -0.52276 -3.60108 -0.698837 -2.50733 46.0446 -0.70986 14.6722 -0.339547 8.65056 -8.59939 1.34851 -2.23658 0.667408 -1.01483 -24.6323 -4.6129 -10.9132 -3.92013 -7.80852 95.0714 -2.50316 30.2188 -1.87096 17.9546 -130.153 -4.84899 -46.4716 -1.8567 -6.51579 -1.9429 -17.5822 1447.56 -14.5978 468.794 -4.56959 -6.58808 -4.57966 147.13 265.543 -27.1927 75.6723 -7.58149 -13.1077 -8.09758 16.2802 -708.489 -96.2625 -289.373 -41.7448 -81.1994 -40.9622 -133.083 -1536.8 -694.462 -0.538179 1.06722 0.20387 -0.62525 -1.39359 -1.56864 -9.52986 -0.508299 -3.50255 -0.679509 -2.43862 44.7491 -0.69021 14.259 -0.330165 8.40689 -8.38071 1.31104 -2.18116 0.648785 -0.990709 -23.967 -4.48569 -10.6167 -3.81199 -7.59577 92.3876 -2.43417 29.3649 -1.81939 17.4471 -126.58 -4.71484 -45.1952 -1.80533 -6.33556 -1.88915 -17.0988 1407.05 -14.1937 455.668 -4.4431 -6.40607 -4.4529 143.007 258.589 -26.437 73.7106 -7.37068 -12.7418 -7.87246 15.8744 -689.19 -93.607 -281.468 -40.5925 -78.9587 -39.8315 -129.435 -1494.52 -676.814 0.00120435 0.00194648 0.00279561 -0.0238677 0.00512459 0.0206147 0.0210998 0.0771265 0.00849198 0.107682 0.00537039 0.0832732 -0.0913306 0.0215227 0.0223587 0.0104728 -0.11999 -1.16541 -0.0518737 -1.32037 -0.0342705 -0.911434 -1.22869 -0.345965 -0.633871 -0.22615 -0.337473 0.11589 -0.0872646 -0.069836 -0.0529378 0.273998 0.664294 0.104205 0.249481 0.92742 0.237808 0.0439472 2.62525 -1.90228 0.74559 -0.612901 0.466798 -0.571436 0.161518 3.91301 25.5151 1.56714 8.53991 28.9054 8.01827 0.698669 -26.1383 -23.7793 -9.55363 -9.36196 -12.3136 -8.20427 -3.77817 3.15357 15.4904 0.00125504 0.00209617 0.00250371 -0.0230164 0.00465456 0.0201632 0.0212374 0.0749838 0.00849976 0.10469 0.00536928 0.085204 -0.0887854 0.0223418 0.0217408 0.0110335 -0.111965 -1.13294 -0.0488578 -1.2836 -0.0323629 -0.882492 -1.19438 -0.335131 -0.616156 -0.219109 -0.317124 0.112679 -0.0811725 -0.0678753 -0.0492595 0.272612 0.645839 0.103406 0.24255 0.901652 0.231202 0.0434392 2.64071 -1.84926 0.754391 -0.595821 0.453899 -0.555509 0.166902 3.70158 24.8043 1.48912 8.30202 28.1004 7.79491 0.667602 -25.3424 -23.1154 -9.26468 -9.10064 -11.9695 -7.9752 -3.66515 3.11952 15.374 0.105998 0.14298 0.610099 -1.01519 -0.884345 0.426849 1.76546 -0.00649566 0.577757 -0.0259098 0.352326 6.23167 0.0824386 2.02829 0.0284231 1.23304 -26.9046 -0.391022 -9.03813 -0.377449 -5.34726 -36.5867 1.97973 -12.217 0.541461 -7.85 62.3959 2.22981 21.011 -1.15463 12.5153 21.9399 -0.0518868 7.22729 -0.0155757 -0.194803 -0.0223893 2.35183 201.686 1.77889 66.1855 0.582304 0.687459 0.554326 21.3761 891.993 9.39819 298.988 3.35282 9.44747 3.04178 100.677 -990.084 31.0606 -330.696 10.0565 5.09405 10.5743 -110.685 242.047 1245.7 0.106325 0.147477 0.584596 -0.980131 -0.873787 0.419936 1.74365 -0.00631017 0.570793 -0.0251255 0.348013 6.24112 0.080191 2.03281 0.027846 1.23537 -25.971 -0.379766 -8.72492 -0.36634 -5.16132 -35.4507 1.92701 -11.8376 0.528362 -7.60782 61.162 2.16909 20.5943 -1.12126 12.2682 21.5572 -0.0504033 7.10216 -0.0151285 -0.188854 -0.0217527 2.31175 200.019 1.73039 65.6588 0.56643 0.672941 0.539224 21.2197 863.16 9.12857 289.33 3.2569 9.17147 2.9545 97.4284 -960.496 30.2376 -320.813 9.79056 4.98652 10.2938 -107.377 237.211 1223.75 0.00622819 0.0175587 -0.0278223 -0.0452177 0.309582 -0.132851 0.116907 -0.0576169 0.0432273 -0.0698214 0.0237392 0.769873 -0.00201214 0.275024 -0.0827829 0.17202 1.0764 0.809847 0.3819 0.733044 0.352251 -1.70867 -1.29678 -0.576148 -1.22075 -0.425138 -21.0914 -0.0311437 -6.96838 -0.0502186 -4.18512 1.60238 -0.518188 0.574072 -0.173274 -0.627328 -0.181804 0.219254 24.7577 -0.0360012 8.64466 -0.0197406 -1.74775 -0.0310886 3.14061 -30.841 -15.4434 -10.7657 -4.80071 -13.9901 -4.94102 -3.98524 -48.8081 -25.0743 -16.4531 -9.11435 -23.5447 -8.98165 -5.63495 19.3964 117.276 0.00704871 0.0194073 -0.0291428 -0.0418667 0.29728 -0.128045 0.122633 -0.0560014 0.0450436 -0.0678535 0.0249097 0.798111 -0.00191745 0.28394 -0.080452 0.177194 1.08635 0.787767 0.384755 0.713101 0.350868 -1.62131 -1.26029 -0.546702 -1.18656 -0.405072 -20.381 -0.030267 -6.73325 -0.0486374 -4.0439 1.63892 -0.503658 0.585376 -0.168416 -0.609646 -0.176707 0.222406 25.124 -0.0341772 8.75616 -0.0189131 -1.69853 -0.0299484 3.17078 -30.7425 -15.0223 -10.7228 -4.66995 -13.6094 -4.80639 -3.96224 -46.6925 -24.369 -15.7401 -8.85809 -22.8852 -8.72917 -5.39122 19.5897 118.066 -0.0728914 -0.0849744 -0.432942 0.557567 -0.382113 0.396059 -1.28431 0.126839 -0.484651 0.0741191 -0.27813 -3.60336 0.01037 -1.35489 0.0262911 -0.918345 17.5939 1.09648 5.88987 0.683035 3.29618 22.8781 -2.92151 8.89456 -1.6004 5.43743 24.8485 -0.128558 7.46176 -0.0907702 3.82261 -16.926 1.08255 -6.14607 0.345848 0.604758 0.356963 -2.38363 -113.97 0.217853 -41.263 0.0680111 0.516719 0.0728731 -15.8737 -536.799 -23.6792 -179.601 -8.44652 -15.3036 -8.02296 -60.2847 704.634 -56.1242 262.101 -19.3087 -29.6474 -18.901 106.443 -198.15 -847.595 -0.0719925 -0.0853551 -0.418017 0.539095 -0.367003 0.383572 -1.2582 0.1232 -0.474366 0.0719428 -0.272339 -3.56004 0.0100767 -1.33617 0.0254929 -0.90416 17.042 1.06508 5.70513 0.663305 3.19189 22.1759 -2.83989 8.62435 -1.55594 5.2721 24.0057 -0.125064 7.20341 -0.0885592 3.68584 -16.5371 1.05148 -6.00232 0.335911 0.58695 0.346708 -2.32634 -111.979 0.211691 -40.5084 0.0660872 0.500955 0.0708114 -15.5631 -520.516 -23.0016 -174.153 -8.20488 -14.8625 -7.79342 -58.4564 683.577 -54.5573 254.307 -18.7704 -28.8255 -18.3739 103.302 -193.335 -828.149 -0.00240852 -0.00796564 0.0463439 0.0863092 -0.797415 0.384462 -0.0442623 -0.0106764 -0.00837551 0.00750189 -0.000236379 -0.367683 -0.0557146 -0.0801086 0.029446 -0.0197495 -1.98326 0.0739798 -0.645578 -0.249545 -0.389147 2.9421 0.383373 1.01621 -0.471345 0.686897 57.5426 -0.815507 19.1162 -0.155723 12.0442 -0.575723 -0.0902721 -0.138253 -0.0329597 0.0629737 -0.0318033 -0.0095152 -12.1687 -1.20477 -3.14149 -0.423433 0.633494 -0.411252 -0.425647 63.1691 -1.49905 20.74 -0.296166 5.39259 -0.376575 6.70642 75.469 6.81144 25.8263 2.40266 -7.83512 2.38162 9.07653 -6.56645 -48.5434 -0.00318262 -0.00989747 0.0471911 0.0822674 -0.772214 0.372779 -0.0501496 -0.0103917 -0.0105178 0.00728581 -0.00166501 -0.404116 -0.0542175 -0.0934294 0.0286192 -0.0285491 -1.974 0.0718368 -0.642937 -0.243021 -0.387593 2.8332 0.372699 0.978873 -0.45885 0.662344 55.8535 -0.793483 18.5548 -0.151683 11.6917 -0.619955 -0.0878646 -0.15451 -0.0320797 0.0611592 -0.0309552 -0.0159648 -12.8413 -1.1724 -3.39103 -0.412051 0.615702 -0.400203 -0.526046 62.3983 -1.45551 20.4922 -0.287153 5.2515 -0.365411 6.62977 72.9241 6.62199 24.9587 2.33584 -7.62756 2.31549 8.77383 -6.89368 -50.5353 -6 0.177639 0.0367026 1.0522 0.407654 0.427329 -1.19133 3.15388 0.0356973 1.08348 0.0649334 0.684931 1.60901 0.0761417 0.722937 0.141211 0.56061 -39.4768 0.343388 -13.5322 0.45845 -7.80849 15.725 1.95346 4.79225 1.15382 2.68467 -30.7419 -0.773293 -9.12958 -0.527291 -5.36106 41.9611 0.356678 14.2855 0.126316 0.622906 0.133521 4.96518 52.3804 1.65265 21.4978 0.619551 3.0642 0.605479 9.91785 1111.16 -3.0206 377.963 -2.53008 -4.88047 -1.3614 131.003 454.574 38.9634 143.475 11.5798 23.9547 12.001 42.9352 496.14 1599.41 0.173624 0.037852 1.02128 0.398332 0.411925 -1.15745 3.0747 0.0347346 1.05621 0.0631677 0.667622 1.6113 0.0740619 0.718572 0.137352 0.554524 -38.3519 0.334237 -13.1468 0.446151 -7.58577 15.3282 1.89987 4.67252 1.1224 2.61815 -29.7633 -0.751775 -8.83401 -0.512502 -5.18685 40.8727 0.347034 13.9146 0.122897 0.605948 0.129903 4.83596 51.9433 1.6075 21.2411 0.602613 2.98045 0.588928 9.75663 1079.83 -2.94335 367.31 -2.46239 -4.75242 -1.32588 127.313 442.743 37.8942 139.756 11.2622 23.3017 11.6719 41.8326 483.065 1558.93 0.780139 -1.78629 0.108423 5.40424 6.18252 -2.291 13.826 1.38878 4.94045 1.27578 3.13114 -75.5207 1.1242 -25.1259 0.560608 -15.0808 -4.75748 8.75248 -1.91415 4.50576 -1.81814 205.143 5.71969 67.0152 7.66622 43.7103 -416.886 0.407833 -136.795 -1.26325 -81.9297 184.495 12.705 64.6306 4.42881 11.8387 4.61126 23.6124 -2385.04 22.8655 -794.594 7.41548 10.8755 7.44824 -264.562 147.133 -174.874 55.6558 -60.5454 -89.8397 -58.7512 22.8098 5847.38 158.329 1931.18 59.3736 182.495 56.0672 629.689 2190.5 68.1715 0.740463 -1.77927 0.145972 5.21588 6.07909 -2.25013 13.2818 1.34941 4.74937 1.23917 3.01147 -74.3197 1.09217 -24.7276 0.544048 -14.8422 -5.43825 8.50159 -2.13247 4.3737 -1.93369 198.721 5.54243 64.9097 7.4398 42.3451 -407.611 0.388924 -133.765 -1.23348 -80.1175 177.944 12.345 62.3563 4.30333 11.4994 4.48061 22.7942 -2337.67 22.2136 -778.829 7.20386 10.5526 7.23578 -259.324 159.339 -169.861 59.551 -58.8115 -87.2059 -57.0681 23.9969 5671.29 153.583 1872.93 57.6003 177.171 54.3868 610.621 2116.97 -4.71255 0.408182 -0.397315 1.29629 1.80924 1.1186 -1.17287 7.396 0.401668 2.44688 0.319002 1.55118 -17.2308 0.0128984 -5.92997 0.103616 -3.64133 -45.9885 4.64615 -15.4687 3.01097 -8.25021 69.4653 5.97491 22.6877 4.95462 13.6068 -80.964 -2.48981 -27.6204 -1.42613 -16.8976 100.645 3.80048 33.3925 1.28753 3.01646 1.2918 11.0158 -558.597 0.218593 -190.256 0.108291 2.1342 0.0603661 -66.1178 1222.63 -75.2186 410.332 -24.5776 -48.9268 -24.7596 138.449 2001.63 121.832 658.939 44.0309 103.032 41.6815 214.214 1217.81 2016.16 0.393763 -0.394274 1.26732 1.75293 1.10112 -1.1443 7.16439 0.390571 2.37017 0.310191 1.50283 -16.9289 0.0124927 -5.82429 0.100697 -3.57573 -44.8471 4.5174 -15.0845 2.92758 -8.04856 67.4364 5.81047 22.024 4.81786 13.2087 -79.2254 -2.42325 -27.0239 -1.38811 -16.5311 97.6279 3.69553 32.3911 1.25199 2.93318 1.25614 10.6851 -546.986 0.211468 -186.276 0.104959 2.07399 0.0583269 -64.7178 1191.28 -73.1312 399.807 -23.895 -47.57 -24.0722 134.897 1944.45 118.481 640.101 42.8201 100.191 40.535 208.081 1182.13 1947.27 0.0075072 0.00684809 0.0549806 -0.113554 0.0312539 -0.0171118 0.126153 0.0217392 0.0504134 0.111635 0.0244224 0.299389 0.0519276 0.13857 0.505852 0.0701591 -2.38108 -0.0684171 -0.821444 -0.165399 -0.473028 -4.11448 -0.797471 -1.27623 -0.232672 -0.637286 -2.13544 1.63541 -0.724176 1.42208 -0.5578 1.58332 0.181809 0.59785 0.0550472 0.933796 0.0592798 0.245621 9.70222 1.11584 4.06816 0.359668 10.87 0.406773 1.91455 77.4537 1.54472 26.4489 0.57074 3.67245 0.630086 9.22031 -111.879 -14.736 -35.6921 -6.25244 -4.47975 -5.9636 -10.8787 17.6456 79.4431 0.00748541 0.0071358 0.0529828 -0.11002 0.0296292 -0.0163782 0.12422 0.0211405 0.0495394 0.108561 0.0240605 0.301369 0.0504968 0.138164 0.491914 0.0702789 -2.30496 -0.0665059 -0.795294 -0.160804 -0.457871 -3.99371 -0.775424 -1.23858 -0.226204 -0.618206 -2.05033 1.59033 -0.695413 1.38291 -0.537094 1.55257 0.176801 0.585674 0.0535314 0.908083 0.0576471 0.240288 9.65454 1.08509 4.02935 0.349758 10.5705 0.395564 1.88626 75.0908 1.50159 25.6436 0.554813 3.57044 0.612534 8.94057 -108.662 -14.3286 -34.6632 -6.07965 -4.35528 -5.7988 -10.5635 17.2668 77.9659 -0.109566 -0.142804 -0.656078 0.981486 0.92982 -0.380555 -1.88503 0.0328296 -0.625961 0.0790437 -0.382215 -6.29442 -0.022561 -2.09455 0.234507 -1.25629 27.178 0.873519 9.50605 0.744729 5.67852 35.3393 -1.81876 11.6749 -0.726193 7.20069 -66.1872 1.75012 -21.559 2.72258 -12.7348 -24.1424 0.275782 -8.03157 0.0950343 0.655777 0.087466 -2.66788 -205.086 -0.492807 -68.3068 -0.174547 5.00251 -0.150739 -22.7611 -846.973 -19.4892 -292.175 -6.87549 -17.0539 -6.71983 -103.657 956.011 -28.0413 317.069 -9.46959 -9.69113 -9.40964 104.542 -274.336 -1342.09 -0.11141 -0.151184 -0.626201 0.944249 0.924483 -0.376729 -1.87456 0.0319106 -0.622558 0.0767892 -0.380038 -6.38694 -0.0219655 -2.12557 0.227858 -1.27501 26.185 0.848388 9.16231 0.722919 5.47249 34.1834 -1.77163 11.2923 -0.708255 6.96557 -65.0849 1.6997 -21.2059 2.64555 -12.5292 -23.8307 0.268061 -7.92832 0.0923747 0.637056 0.0850139 -2.63384 -205.178 -0.479792 -68.3409 -0.169932 4.86062 -0.146783 -22.7739 -818.586 -18.9303 -282.431 -6.67873 -16.5573 -6.52744 -100.231 926.413 -27.3221 307.244 -9.22725 -9.46114 -9.16844 101.297 -269.792 -1324.45 0.11941 0.0611096 1.00213 0.952468 -0.820515 -1.19861 2.11227 0.184135 0.719177 0.23051 0.401573 2.57305 0.305491 0.865253 0.534222 0.487688 -37.5023 1.17559 -12.3976 1.81326 -8.24415 35.8315 1.69453 11.7705 4.14864 6.76202 58.6043 0.281765 19.9739 2.7133 11.7284 28.1181 1.66878 9.52162 0.628988 2.08028 0.591658 3.27376 82.571 6.60063 27.6993 2.27942 11.5439 2.26503 9.34915 1051.68 -18.0863 349.358 -4.57265 -30.9045 -5.51507 115.959 1011.89 34.8285 334.28 11.8563 82.2283 11.6495 109.469 332.997 1181.16 0.113744 0.0536431 0.979611 0.921244 -0.78836 -1.16838 2.03303 0.179004 0.692315 0.224106 0.386234 2.37752 0.297046 0.799809 0.519449 0.449194 -36.5656 1.14225 -12.0884 1.76264 -8.03688 34.7518 1.64715 11.4153 4.0335 6.557 56.6498 0.27386 19.3101 2.63826 11.3369 27.1571 1.62229 9.19688 0.611489 2.02249 0.575182 3.16257 77.6094 6.41817 26.0394 2.21641 11.2246 2.20243 8.79184 1024.54 -17.57 340.346 -4.44086 -30.0405 -5.35709 112.971 982.289 33.856 324.496 11.5253 79.9472 11.3243 106.261 322.172 1138.84 -0.250888 -0.0216845 -1.5062 -0.841315 0.25614 1.34371 -4.40689 0.0846921 -1.38354 0.0402776 -0.880604 -0.92363 0.0270397 0.0209093 0.220602 0.0125177 57.5785 1.81212 19.5135 0.66348 10.8571 -30.0388 -0.42536 -10.0133 0.00289189 -5.69549 -18.7336 0.811973 -6.08882 0.582119 -3.33324 -58.0794 0.698086 -18.6281 0.279195 0.280695 0.237483 -5.7292 -29.8487 0.583072 -2.82906 0.229146 4.76854 0.154485 3.8781 -1650.57 -38.0177 -557.284 -12.1887 -15.2719 -11.9449 -189.719 -804.587 -8.97477 -268.405 -2.29723 -1.60592 -2.84525 -89.5725 -680.461 -2139.79 -0.243489 -0.0196185 -1.46669 -0.817297 0.246697 1.30805 -4.2822 0.0824095 -1.34429 0.039206 -0.855673 -0.866561 0.0263165 0.0310375 0.214663 0.0186112 56.043 1.76317 18.993 0.645617 10.568 -29.2029 -0.413721 -9.73463 0.00294802 -5.53676 -18.1342 0.790506 -5.89323 0.566732 -3.22451 -56.4592 0.679278 -18.1078 0.271666 0.273263 0.231084 -5.56874 -28.3455 0.567477 -2.52062 0.223005 4.64018 0.150366 3.85049 -1606.32 -36.9904 -542.341 -11.8594 -14.8603 -11.6221 -184.631 -782.394 -8.72956 -261.001 -2.23432 -1.56 -2.76747 -87.1016 -661.614 -2079.32 0.00998004 0.0171894 0.0245539 -0.176139 -0.0635909 0.176382 0.175181 -0.02438 0.0982984 -0.0414452 0.0663642 0.765576 0.0568333 0.365045 -0.00832935 0.240563 -0.973882 0.704815 -0.506942 1.25679 -0.332635 -6.61969 1.84741 -2.24871 1.397 -1.24298 4.70393 2.43047 0.784132 2.42526 0.442606 2.26984 -0.207839 1.10052 -0.0593263 -0.353454 -0.0685598 0.599608 24.9879 1.22812 10.6991 0.461473 -0.172594 0.448907 5.15801 29.4208 -14.266 13.5395 -5.05392 -25.4562 -4.87633 6.98117 -186.959 33.9934 -63.1824 9.51536 25.6428 10.8591 -21.6595 26.0408 139.251 0.0106445 0.0190768 0.0216361 -0.169153 -0.0658216 0.17272 0.178375 -0.0236881 0.0982701 -0.0402705 0.066157 0.795152 0.0552793 0.371876 -0.00805735 0.244097 -0.901393 0.685351 -0.477545 1.222 -0.314086 -6.39599 1.7964 -2.17292 1.35847 -1.20042 4.71851 2.36277 0.810989 2.35788 0.459666 2.27579 -0.20194 1.09308 -0.0576378 -0.343435 -0.0666122 0.59075 25.3868 1.19454 10.7668 0.448836 -0.166926 0.436617 5.13668 27.6801 -13.872 12.8521 -4.91436 -24.7515 -4.74165 6.68123 -181.007 33.055 -61.1738 9.25322 24.9357 10.5595 -20.9727 25.9082 139.109 0.105179 0.079193 0.66634 -0.19429 0.371521 -0.73551 1.82746 -0.126185 0.753557 -0.0743375 0.488796 3.30756 0.227563 1.24201 0.308236 0.94434 -28.4035 -0.625647 -9.55477 -0.0410239 -5.75043 -7.63811 2.59385 -4.24568 2.20242 -2.94328 -25.3319 0.11638 -6.83606 -0.282237 -3.36087 23.8137 -1.06251 9.21435 -0.394259 -0.601289 -0.366602 3.93032 103.607 4.79282 37.4791 1.60465 6.47355 1.65833 14.3924 908.046 15.6315 304.77 4.31087 3.60871 4.88548 103.067 -225.207 48.5876 -109.087 15.0808 41.491 15.7755 -60.4084 275.838 1046.58 0.102233 0.0769734 0.647681 -0.188851 0.361119 -0.714914 1.77627 -0.122651 0.732452 -0.0722558 0.475106 3.21489 0.22119 1.20722 0.299604 0.917887 -27.6081 -0.608126 -9.28721 -0.0398754 -5.5894 -7.42424 2.52121 -4.12679 2.14074 -2.86086 -24.6226 0.11312 -6.64466 -0.274333 -3.26677 23.1468 -1.03276 8.95629 -0.383218 -0.584451 -0.356335 3.82025 100.705 4.65859 36.4293 1.55971 6.29226 1.61189 13.9893 882.618 15.1938 296.236 4.19015 3.50765 4.74867 100.181 -218.901 47.2269 -106.032 14.6584 40.3291 15.3337 -58.7167 268.113 1017.26 -0.00863549 -0.00744276 -0.0645266 0.122209 -0.0373107 0.0248816 -0.155558 0.0633722 -0.0500798 0.192247 -0.0202376 -0.331836 0.0324086 -0.0959103 0.57647 -0.0335969 2.42204 -0.212737 0.834697 -0.643492 0.437678 4.64394 -1.96472 1.59958 -1.17875 0.870335 2.58476 1.9102 0.933095 1.83227 0.500547 -2.0829 0.562317 -0.679751 0.197443 1.70497 0.187717 -0.211973 -10.8223 0.69582 -3.29402 0.248251 12.3778 0.198655 -0.873341 -68.3585 3.94738 -23.3716 1.36367 12.0003 1.27688 -8.12737 132.532 -36.8555 45.2278 -12.8667 -21.993 -12.6468 15.8359 -24.7361 -98.947 -0.00885513 -0.00834511 -0.0617701 0.117847 -0.0344696 0.0236798 -0.15533 0.0616143 -0.0500599 0.186909 -0.0205048 -0.346464 0.0315098 -0.101209 0.560489 -0.0374507 2.33674 -0.206902 0.805451 -0.625793 0.421761 4.4968 -1.91061 1.54908 -1.14634 0.842457 2.44982 1.85727 0.886061 1.78141 0.473903 -2.06151 0.546719 -0.673084 0.191966 1.65763 0.18251 -0.210196 -11.0343 0.676524 -3.37371 0.241368 12.0346 0.193143 -0.906341 -66.1229 3.83912 -22.6091 1.32628 11.6703 1.24188 -7.86319 128.51 -35.8406 43.8577 -12.5123 -21.3883 -12.2985 15.3578 -24.3738 -98.0907 0.564264 -1.1218 -0.210783 0.657164 1.44173 1.65599 9.99564 0.75624 3.75218 0.82835 2.51608 -47.0157 0.820244 -15.021 0.476352 -8.96206 8.68563 -0.55825 3.321 -0.589513 1.65858 25.2085 4.71229 10.6398 3.79861 7.46378 -95.525 2.94796 -30.5423 2.45277 -18.0086 132.783 6.92102 48.1045 2.6492 7.66931 2.70407 18.6705 -1478.09 16.9055 -479.504 5.23773 9.44442 5.26004 -151.037 -268.211 10.9248 -98.2871 3.54287 11.4985 3.52746 -38.6485 725.064 98.3512 286.005 40.7072 79.0109 39.8884 127.03 1567.87 705.362 0.54907 -1.08969 -0.205956 0.639904 1.40017 1.61069 9.72263 0.735314 3.64955 0.805436 2.44718 -45.6919 0.797537 -14.5977 0.463182 -8.70949 8.46587 -0.542657 3.23598 -0.573037 1.6169 24.5284 4.58237 10.3512 3.69386 7.26082 -92.8252 2.86667 -29.6783 2.38509 -17.4989 129.14 6.7295 46.7836 2.57588 7.45714 2.62924 18.1572 -1436.7 16.4376 -466.072 5.09274 9.18333 5.11444 -146.803 -261.211 10.6195 -95.7081 3.44387 11.1769 3.42886 -37.6262 705.328 95.6385 278.201 39.5839 76.8313 38.7877 123.552 1524.75 687.518 -0.00058824 -0.0016396 0.00275183 0.000670366 -0.0126324 0.00475205 -0.0104757 0.0518986 -0.00277488 0.0794661 -0.000731452 -0.0703783 -0.0677265 -0.0246376 0.0705743 -0.0170879 -0.122709 -0.720242 -0.0468351 -0.796367 -0.0398456 0.0239236 2.1864 0.00529703 1.71324 0.0148 0.840302 -0.0489661 0.29604 0.0196867 0.179181 -0.136755 0.44648 -0.039573 0.163207 0.683697 0.168397 -0.00898768 -2.2211 -1.41195 -0.765282 -0.442447 1.46983 -0.43416 -0.271723 4.053 15.7731 1.48387 4.60144 17.438 4.59407 0.583489 0.670025 41.8357 0.172957 15.1525 32.7813 15.2684 0.0226846 -1.57808 -9.91428 -0.000651947 -0.00178783 0.00287886 0.000473726 -0.0119695 0.00450363 -0.0108735 0.0504511 -0.00292977 0.0772506 -0.000852155 -0.0724594 -0.0658457 -0.0253005 0.0686064 -0.0174227 -0.12375 -0.700235 -0.0470271 -0.774238 -0.039644 0.0198528 2.12545 0.00400112 1.66549 0.0136764 0.806498 -0.0476167 0.284318 0.0191224 0.172098 -0.138882 0.434027 -0.0404697 0.158655 0.664636 0.1637 -0.00941738 -2.24347 -1.37273 -0.772085 -0.43016 1.42884 -0.422104 -0.273555 4.03774 15.335 1.47531 4.47364 16.9534 4.46647 0.578308 0.586235 40.6696 0.146171 14.7301 31.8678 14.8428 0.0145513 -1.58523 -9.93767 -0.106913 -0.143646 -0.623673 1.0143 0.971745 -0.449049 -1.78028 0.00484608 -0.610684 0.0729971 -0.375003 -6.25828 -0.079242 -2.1524 0.236683 -1.31316 27.5075 0.509474 9.38245 0.484776 5.54546 36.556 -1.50757 12.4075 -0.228878 7.80694 -68.5328 -0.442076 -22.4516 1.87462 -13.5435 -22.1224 0.0382407 -7.51941 0.0123478 0.583758 0.0132551 -2.59909 -202.522 -1.71029 -68.9383 -0.581256 5.00433 -0.553753 -23.9182 -912.028 -12.0363 -308.841 -4.05589 -11.8473 -3.99798 -106.147 989.266 -22.5411 334.047 -7.3912 0.544817 -7.93074 114.183 -244.051 -1254.21 -0.107143 -0.14794 -0.597986 0.979422 0.958477 -0.441419 -1.75748 0.00470618 -0.602617 0.0709171 -0.369948 -6.26303 -0.0770819 -2.15218 0.229961 -1.31249 26.5615 0.494965 9.06115 0.470726 5.35491 35.4237 -1.46781 12.0239 -0.22435 7.56652 -67.1193 -0.430587 -21.9917 1.82145 -13.266 -21.7297 0.0371343 -7.38461 0.01199 0.567106 0.0128706 -2.55166 -200.746 -1.66367 -68.3074 -0.565408 4.86214 -0.538662 -23.6823 -882.737 -11.6942 -298.943 -3.94068 -11.5055 -3.88443 -102.759 959.751 -21.9521 324.088 -7.19842 0.49771 -7.72279 110.784 -239.119 -1231.76 -0.00203146 -0.00351017 -0.00360408 0.035744 -0.0013283 -0.0347102 -0.0377449 -0.0272967 -0.00419805 -0.0451639 -0.00340405 -0.154935 0.157088 -0.043923 0.142443 -0.00117972 0.131991 0.4907 0.0387242 1.00113 0.0851641 1.36189 1.37487 0.280315 0.653371 0.0941714 0.075085 -0.461673 -0.0828395 0.175575 -0.0345397 -0.515673 -0.246744 -0.0967527 -0.0967942 -0.408228 -0.0809411 0.0219419 -4.99297 3.33023 -1.50093 1.15965 3.01937 1.15683 -0.388306 -3.71243 -9.32312 -1.14282 -3.08807 -19.0132 -3.39969 -0.310938 39.0105 26.5124 9.72994 9.1983 12.6566 8.83327 0.851618 -6.23213 -30.0775 -0.00221451 -0.00397545 -0.00300148 0.0342509 -0.000385976 -0.0340271 -0.0388603 -0.0265497 -0.00480721 -0.0439277 -0.00374998 -0.162582 0.152744 -0.0466877 0.138501 -0.00353736 0.118797 0.477095 0.0344289 0.973435 0.0808054 1.31462 1.33677 0.269316 0.635219 0.0895647 0.0420668 -0.448938 -0.0908775 0.170684 -0.0397888 -0.520901 -0.239991 -0.100623 -0.0941418 -0.397053 -0.078727 0.0191194 -5.10805 3.23814 -1.54385 1.12759 2.93582 1.12484 -0.405741 -3.42868 -9.06465 -1.05003 -3.00245 -18.4872 -3.30547 -0.281405 37.7489 25.7776 9.39905 8.94334 12.305 8.58842 0.806859 -6.23569 -30.2178 -0.136947 -0.155297 -0.909022 0.764594 1.38437 -0.229143 -2.40887 0.136133 -0.825771 0.135316 -0.487462 -6.56361 -0.00745488 -2.24281 0.259988 -1.36518 36.9688 1.56659 12.8648 0.845473 7.72514 31.3808 -0.947149 10.3916 -0.365487 6.63259 -90.3606 1.08638 -30.5979 1.11238 -18.9237 -31.7289 1.1376 -10.7913 0.4111 1.10195 0.381655 -3.75482 -207.371 -0.157142 -70.3507 -0.0524865 5.40146 -0.0782013 -24.1951 -1128.22 -34.7515 -387.425 -12.5321 -20.1568 -11.5491 -136.899 966.592 -14.1216 322.388 -6.33873 -3.08019 -4.95248 107.198 -371.343 -1572.97 -0.134345 -0.153948 -0.880396 0.740021 1.34996 -0.224084 -2.35193 0.132226 -0.806162 0.131403 -0.475947 -6.44205 -0.00724459 -2.2008 0.252582 -1.33946 35.8643 1.52186 12.4813 0.821114 7.49468 30.4331 -0.921396 10.0774 -0.355998 6.43241 -87.961 1.05553 -29.7853 1.08056 -18.4204 -30.93 1.10493 -10.519 0.399305 1.07003 0.370688 -3.65971 -202.855 -0.152709 -68.8122 -0.0510059 5.24756 -0.0759945 -23.6621 -1095.13 -33.7602 -376.071 -12.1747 -19.5777 -11.2196 -132.894 938.028 -13.7433 312.854 -6.16761 -3.01038 -4.82008 104.024 -361.707 -1533.44 0.000680512 0.00206196 -0.011064 -0.0222538 0.194037 -0.0913508 0.0124064 -0.012249 0.00399372 -0.0370722 0.00678398 0.0950818 0.0171727 0.0316819 -0.104413 0.0473097 0.473839 0.70892 0.179487 1.05572 0.103217 -0.75863 -1.01648 -0.251482 -0.112795 -0.221554 -14.0012 0.510597 -4.13809 -0.393093 -2.42616 0.160984 -0.103381 0.0525203 -0.0338017 -0.312899 -0.0365498 0.0165924 3.14583 0.371285 1.04896 0.108675 -2.25497 0.113255 0.348486 -15.0961 -15.0122 -5.4905 -5.05979 -22.3598 -4.92974 -2.14716 -19.4603 -17.475 -6.47881 -6.14645 -1.99373 -5.99941 -2.15405 1.834 12.995 0.00087594 0.00255331 -0.0113 -0.0212168 0.187864 -0.088553 0.0138759 -0.0119159 0.00448918 -0.0360643 0.00696578 0.104327 0.0167106 0.0347706 -0.101576 0.0484062 0.472334 0.689744 0.178408 1.02717 0.102711 -0.730639 -0.988865 -0.242171 -0.109668 -0.214037 -13.5888 0.496779 -4.01491 -0.382395 -2.35375 0.171867 -0.10057 0.0561939 -0.0328824 -0.304392 -0.0355558 0.0178519 3.31597 0.361293 1.10581 0.105754 -2.1937 0.11021 0.367563 -14.9268 -14.6061 -5.42177 -4.92293 -21.7551 -4.79639 -2.11575 -18.8056 -17.0002 -6.26049 -5.97946 -1.93849 -5.83643 -2.08122 1.91301 13.4855 -7 0.237035 0.0404805 1.46258 0.702788 -0.317229 -1.27056 4.20416 0.144954 1.39835 0.0994239 0.829808 1.75482 0.0917365 0.727419 0.0496916 0.446769 -54.8937 2.19908 -18.8827 1.36241 -11.0234 27.0821 -0.579301 7.56245 -0.0502079 4.22122 22.8879 0.243357 6.89645 0.306306 3.92922 55.9158 1.33867 18.6291 0.457499 0.944355 0.452373 6.21208 56.9166 1.99009 22.0576 0.714712 1.08879 0.712937 9.4334 1545.29 -36.5086 526.869 -14.2992 -20.3895 -12.457 183.265 782.618 -8.86833 233.697 -3.67472 2.00465 -4.2661 59.7079 661.027 2099.38 0.230729 0.0399395 1.42171 0.683904 -0.309435 -1.23522 4.09022 0.140959 1.36045 0.0966868 0.80733 1.71884 0.0892103 0.711496 0.0483303 0.43694 -53.3692 2.13847 -18.3584 1.3249 -10.7172 26.3446 -0.563225 7.35706 -0.0487093 4.10673 22.2909 0.236687 6.71772 0.297915 3.82776 54.3911 1.30178 18.1212 0.444889 0.918352 0.439905 6.04271 55.6144 1.93529 21.5385 0.695028 1.05896 0.693302 9.20301 1502.46 -35.5025 512.268 -13.9051 -19.8285 -12.1138 178.187 761.208 -8.62189 227.311 -3.57275 1.9515 -4.14778 58.0819 642.947 2042.42 -0.128848 1.04535 2.9268 3.02433 1.09113 -6.30921 -2.34965 -0.386195 -1.20376 -0.433578 -1.06361 43.6375 -0.793637 13.553 -0.280128 7.49583 -117.568 6.3331 -38.5074 5.7857 -21.5826 114.77 -4.04423 32.7985 -0.645912 18.232 -74.1192 -3.30921 -30.8172 -2.57374 -21.1696 -31.6503 -3.49935 -14.3292 -1.50004 -3.94633 -1.62485 -7.38228 1372.3 -16.2445 436.903 -4.97944 -5.37029 -5.1346 131.879 3536.62 -115.083 1165.94 -40.2071 -105.634 -38.4066 380.253 3271.1 -49.1704 991.069 -45.3956 8.26097 -35.7855 259.291 -377.549 2406.38 -0.13693 0.988884 2.87183 2.91559 1.10483 -6.14887 -2.38838 -0.376037 -1.2053 -0.422345 -1.05532 41.8499 -0.772173 12.9842 -0.273013 7.17184 -114.832 6.15219 -37.6148 5.62066 -21.0912 111.114 -3.94411 31.7293 -0.636917 17.6276 -73.5416 -3.22234 -30.4564 -2.50576 -20.8797 -31.6985 -3.40723 -14.2431 -1.46016 -3.84394 -1.58157 -7.28306 1322.11 -15.8055 420.733 -4.84518 -5.23509 -4.99601 126.865 3449.06 -111.786 1137.12 -39.0566 -102.612 -37.3067 370.883 3171.39 -48.0356 960.549 -44.2184 7.86228 -34.8741 251.063 -375.332 2293.77 0.400184 -0.387662 1.2659 1.7606 1.1491 -1.16281 7.2517 0.259187 2.47291 0.192562 1.53678 -16.809 -0.0494422 -5.52269 -0.159459 -3.50953 -44.9083 2.52778 -14.7139 1.92859 -7.82934 67.6 6.02329 22.1366 4.56229 13.2443 -83.1507 -4.60382 -28.0822 -2.76218 -17.2504 98.684 2.50402 33.4117 0.810781 1.86627 0.845624 11.4831 -544.888 -1.12504 -179.932 -0.32056 -3.53958 -0.365883 -58.8242 1193.89 -37.8559 393.753 -12.8034 -29.8549 -12.5886 128.346 1947.9 122.573 642.368 44.7639 95.2834 42.6955 209.633 1194.1 1984.17 0.386184 -0.384406 1.23737 1.70604 1.12999 -1.13431 7.02586 0.251986 2.3961 0.187207 1.48919 -16.5083 -0.0481436 -5.42469 -0.155193 -3.44545 -43.7894 2.45695 -14.348 1.87481 -7.63773 65.6302 5.85761 21.4906 4.43633 12.8576 -81.3236 -4.47948 -27.4635 -2.68765 -16.8685 95.7373 2.43452 32.4153 0.788281 1.81444 0.822161 11.1414 -533.429 -1.09543 -176.159 -0.312167 -3.44485 -0.356268 -57.5985 1163.2 -36.7901 383.639 -12.4428 -29.0198 -12.234 125.055 1892.34 119.204 624.035 43.5337 92.6551 41.5219 203.642 1159.22 1917.01 0.0208836 0.0190862 0.155054 -0.319861 0.0851172 -0.0433771 0.350923 0.0226005 0.126815 0.0478474 0.0572033 0.834328 0.10957 0.350823 0.222298 0.163416 -6.71528 -0.053889 -2.22261 -0.0196733 -1.26371 -11.59 0.00555119 -3.82872 -0.201299 -2.01282 -5.81507 0.872245 -2.1487 0.833661 -1.56285 4.40432 0.189515 1.55098 0.0616737 0.40412 0.0617653 0.57274 27.0369 2.35475 10.5776 0.764355 4.78645 0.803121 4.58902 218.443 1.33854 72.5523 0.479193 0.660943 0.488237 24.0226 -315.151 -0.674803 -104.779 -0.749141 -4.38446 -0.317426 -34.8273 49.0846 221.09 0.0208206 0.0198795 0.149444 -0.309926 0.0806579 -0.0414561 0.345528 0.0219796 0.124747 0.0465412 0.0564886 0.839665 0.106551 0.350607 0.216203 0.164599 -6.50114 -0.0523355 -2.15164 -0.0190377 -1.22301 -11.2501 0.0055473 -3.71633 -0.195606 -1.95315 -5.5821 0.84825 -2.0651 0.810792 -1.50501 4.31862 0.184308 1.52014 0.0599791 0.393087 0.0600681 0.560935 26.9001 2.28988 10.4891 0.7433 4.6552 0.780998 4.53034 211.791 1.30016 70.3414 0.465462 0.640694 0.474289 23.2896 -306.094 -0.653487 -101.766 -0.727502 -4.26098 -0.307764 -33.8248 48.0295 216.969 0.0789282 0.104201 0.430021 -0.805923 0.229619 -0.160409 1.36063 -0.031852 0.477835 -0.0387632 0.2803 4.60901 0.0260988 1.72354 -0.0416297 1.07478 -17.7893 -0.765887 -5.62436 -0.597889 -3.01258 -29.0153 3.26104 -10.0525 1.77329 -6.16662 -15.9477 0.593565 -6.14999 0.0730825 -3.80136 17.4374 -0.268432 6.02231 -0.088586 -0.317723 -0.0902354 2.14368 150.342 0.567461 54.1679 0.19933 -0.857243 0.18978 20.7143 554.131 16.7948 178.718 5.97038 13.459 5.72542 55.7311 -784.908 54.9333 -268.749 17.6918 29.204 18.1207 -94.2254 198.21 974.724 0.0808833 0.11179 0.408135 -0.775054 0.206166 -0.150381 1.35834 -0.0309625 0.476425 -0.0376272 0.27967 4.70788 0.0254026 1.75143 -0.0403073 1.09048 -17.0912 -0.743885 -5.39963 -0.580316 -2.88727 -28.061 3.1739 -9.72382 1.72631 -5.96552 -14.9029 0.5793 -5.77836 0.0730259 -3.57473 17.257 -0.260935 5.95658 -0.086111 -0.308389 -0.087715 2.11814 151.076 0.552319 54.3028 0.194008 -0.829835 0.184725 20.6874 534.555 16.3134 172.348 5.79967 13.0653 5.56151 53.7078 -760.512 53.4682 -260.419 17.2211 28.4329 17.6378 -91.3197 195.307 964.277 -0.0103585 -0.00738397 -0.0786008 0.114737 -0.0560003 0.0494921 -0.186254 0.0446515 -0.0366511 0.0251198 -0.0162775 -0.330848 0.164188 -0.0779045 0.116286 -0.04324 2.92848 -0.0699587 1.14201 0.0866595 0.589218 4.31281 0.983347 1.14311 0.419112 0.491902 3.97777 -1.20613 1.35949 -0.688625 0.561943 -2.49287 0.394077 -0.606188 0.1511 0.220516 0.141987 -0.0444069 -10.8375 3.54013 -2.91577 1.24236 2.50558 1.1776 -0.492189 -82.003 1.00552 -30.4901 0.342831 -1.8512 0.24999 -12.278 121.761 18.8717 35.0701 6.10863 8.38568 6.24523 7.99588 -29.6026 -113.779 -0.0105371 -0.00830529 -0.0754671 0.110603 -0.0525948 0.0476073 -0.185255 0.0434105 -0.0370234 0.0244159 -0.0166666 -0.346007 0.159666 -0.0838583 0.113072 -0.0469263 2.82982 -0.0682379 1.10453 0.0841238 0.569287 4.17582 0.956168 1.10553 0.407372 0.474652 3.80161 -1.17302 1.2998 -0.669797 0.53305 -2.46099 0.383124 -0.601794 0.146906 0.214335 0.138043 -0.047313 -11.0628 3.44264 -3.01026 1.20815 2.43634 1.14517 -0.537024 -79.4097 0.981653 -29.5382 0.334605 -1.79745 0.244374 -11.9021 118.067 18.3501 33.9902 5.93979 8.15104 6.07263 7.73723 -29.1147 -112.569 0.226308 0.0271801 1.32047 0.67193 0.108875 -1.27689 3.97851 -0.0884529 1.36366 0.0789106 0.82391 1.18387 -0.0316696 0.621095 0.262309 0.31121 -50.463 -2.18121 -16.6095 -0.811794 -9.13919 24.0037 0.333736 7.7583 0.530402 4.2679 -7.96604 -0.924637 -2.60581 -0.248081 -1.74566 52.4485 -0.735589 17.8294 -0.277121 0.759656 -0.271267 6.18361 38.5471 -0.682501 17.7633 -0.254925 5.70064 -0.279746 9.29302 1446.45 44.6512 478.954 14.7949 17.785 14.4955 156.91 643.052 7.06214 210.175 1.41043 10.7976 2.25937 67.2638 614.576 1960.4 0.22039 0.0269717 1.28422 0.654155 0.10503 -1.24201 3.87258 -0.0860513 1.32733 0.0767792 0.801963 1.16323 -0.030808 0.608084 0.255214 0.305074 -49.0866 -2.12204 -16.1564 -0.789752 -8.88968 23.361 0.324732 7.55064 0.516076 4.1538 -7.7174 -0.899387 -2.52426 -0.241219 -1.69178 51.0437 -0.715615 17.3517 -0.269597 0.739131 -0.263902 6.01788 37.7506 -0.663931 17.3647 -0.247992 5.54646 -0.272141 9.06886 1407.08 43.4401 465.917 14.3936 17.3022 14.1023 152.639 625.764 6.87146 204.525 1.37244 10.5058 2.19838 65.4564 598.066 1908.15 0.000923733 0.00227442 -0.00071289 -0.0327725 0.132654 -0.0586462 0.0165017 0.0295141 0.00822871 0.0366454 0.0111394 0.102081 0.100223 0.0425483 0.149321 0.0591319 0.0326815 -0.411294 -0.0423104 -0.298036 -0.0820668 -1.23212 0.391656 -0.411225 0.613214 -0.288402 -9.64641 0.0530876 -3.21271 -0.00806266 -2.14931 0.215016 0.253081 0.0952353 0.0855509 0.314268 0.087207 0.0489904 3.34001 2.15726 1.29751 0.728466 3.21392 0.73594 0.564378 -1.03308 8.3475 0.734453 2.68026 6.04786 2.71245 0.909638 -34.803 7.22799 -11.6235 2.0998 11.4295 2.38574 -3.88999 2.4736 15.4486 0.00105133 0.00259599 -0.00105622 -0.0315212 0.128302 -0.0568059 0.0173559 0.0286928 0.00844057 0.0356263 0.0110961 0.107518 0.0974327 0.0441289 0.145163 0.0591491 0.039143 -0.399791 -0.0386484 -0.28968 -0.0782696 -1.1914 0.380816 -0.397629 0.596181 -0.279074 -9.35364 0.0516206 -3.11518 -0.00779444 -2.08458 0.220286 0.246038 0.0963622 0.0831702 0.305528 0.0847804 0.0489036 3.42511 2.0972 1.32086 0.708186 3.12442 0.71545 0.568571 -1.15393 8.11403 0.663587 2.60527 5.8783 2.63658 0.867151 -33.7125 7.02798 -11.2592 2.04176 11.1121 2.31973 -3.76805 2.50118 15.6263 -0.172315 -0.130602 -1.11953 0.16513 0.636347 0.548069 -2.99248 0.042909 -0.937683 -0.038097 -0.5299 -5.44633 -0.200756 -1.77429 -0.0827305 -1.03644 47.73 0.201377 15.7185 -0.0152754 9.27685 6.49916 0.602191 1.75024 0.153562 1.07909 -43.3664 -1.12383 -15.4015 -0.486441 -10.2376 -38.9889 0.3176 -12.5126 0.200108 -0.403813 0.136682 -3.85949 -170.516 -4.25916 -56.029 -1.52181 -1.78792 -1.46563 -18.0442 -1526 -8.15278 -504.98 -0.464981 -4.27018 -2.24593 -166.083 191.699 13.8799 56.2387 6.12549 4.55237 5.28302 13.0857 -451.578 -1715.42 -0.167159 -0.126151 -1.08899 0.161253 0.61723 0.533179 -2.9058 0.0417195 -0.910459 -0.0370141 -0.51447 -5.27723 -0.195115 -1.71906 -0.0803961 -1.00408 46.4106 0.195869 15.284 -0.0146916 9.02055 6.33185 0.585797 1.70624 0.149614 1.05197 -42.1078 -1.09233 -14.9554 -0.472754 -9.94194 -37.8721 0.308812 -12.1538 0.194541 -0.392364 0.132894 -3.74857 -165.394 -4.13947 -54.3442 -1.47905 -1.73748 -1.42445 -17.5001 -1483.63 -7.92726 -490.961 -0.452884 -4.15392 -2.18393 -161.473 186.619 13.5004 54.7624 5.9575 4.43181 5.13846 12.7537 -438.715 -1666.13 0.0534171 0.0347986 0.46869 0.398614 -0.448507 -0.532223 0.945101 0.127793 0.321384 0.0152946 0.173237 1.46958 0.319699 0.505252 0.0626584 0.277897 -17.6796 0.538557 -5.76137 0.292891 -3.92293 15.1582 0.122658 5.32721 1.99765 3.03204 31.3898 -3.65135 10.698 -2.20716 6.1678 12.5797 1.14103 4.25685 0.401175 0.157269 0.407774 1.45859 47.0799 6.86923 16.0341 2.32178 1.37035 2.38146 5.56409 499.803 -9.70227 164.632 -3.11538 -4.61647 -2.83299 53.1841 432.697 4.13235 149.681 4.4803 39.499 2.15281 53.6229 148.95 550.189 0.0509716 0.0314961 0.45778 0.385515 -0.432282 -0.518587 0.910358 0.124248 0.309612 0.0148276 0.166699 1.37867 0.310852 0.474488 0.0608465 0.260112 -17.2293 0.523558 -5.61503 0.284581 -3.82248 14.6994 0.118773 5.16665 1.942 2.94014 30.3877 -3.55057 10.3573 -2.1465 5.97019 12.1553 1.10937 4.1135 0.390046 0.152529 0.396464 1.40962 44.6979 6.67913 15.2299 2.25753 1.33076 2.31555 5.28952 486.707 -9.43199 160.324 -3.02854 -4.48485 -2.75397 51.7963 419.978 4.00868 145.289 4.35322 38.3989 2.09013 52.0551 144.151 531.002 -0.774611 1.56488 0.24723 -1.02536 -1.28289 -2.53065 -13.7169 -0.972858 -4.76511 -0.938831 -3.25468 65.6137 -0.997517 21.4412 -0.503029 12.8431 -10.163 1.44132 -3.53128 1.24903 -2.04027 -39.3073 -7.38876 -15.4562 -5.54911 -10.9176 85.0566 -1.71786 25.1552 -1.48308 14.7716 -182.195 -8.9226 -62.6057 -3.33164 -8.7718 -3.37583 -22.0485 2063.07 -20.5075 679.306 -6.41529 -9.78959 -6.46195 220.999 313.58 -29.0028 107.624 -8.72489 -24.9644 -9.28066 38.0037 -1130.35 -154.135 -424.137 -68.7423 -116.024 -63.81 -174.882 -2151.18 -879.949 -0.752655 1.52272 0.239218 -0.995871 -1.24924 -2.4599 -13.3325 -0.945889 -4.63164 -0.912794 -3.16362 63.8212 -0.969874 20.8556 -0.489069 12.4923 -9.85754 1.40155 -3.42545 1.21461 -1.97886 -38.1978 -7.18342 -15.021 -5.39488 -10.6109 82.7629 -1.66986 24.4792 -1.4417 14.375 -177.109 -8.67527 -60.8585 -3.23929 -8.52854 -3.28226 -21.4333 2006.45 -19.9392 660.665 -6.23751 -9.51787 -6.28287 214.936 304.402 -28.2026 104.478 -8.48424 -24.2765 -9.02464 36.8957 -1098.64 -149.853 -412.254 -66.8334 -112.8 -62.0378 -169.991 -2091.25 -853.627 -0.00205497 -0.0033199 -0.00477553 0.0407604 -0.00880883 -0.0351844 -0.0360094 -0.0255213 -0.0135067 -0.0301333 -0.00827218 -0.142072 0.260927 -0.0503259 0.211247 -0.0301729 0.204929 0.218783 0.0552991 0.498327 0.0259498 1.55648 1.02529 0.548674 0.740439 0.358018 0.580059 -4.87207 0.130938 -2.823 0.0590633 -0.467642 -0.22043 -0.169363 -0.0957276 -0.26034 -0.097865 -0.0661229 -4.47935 5.43566 -1.55571 1.7403 4.40031 1.83016 -0.560988 -6.68255 -4.80489 -1.94767 -1.24243 -10.9209 -1.53792 -0.45688 44.6368 20.0809 15.5087 8.07007 14.4845 7.11299 5.60944 -5.38247 -26.436 -0.00214306 -0.0035792 -0.00427329 0.0393034 -0.00799885 -0.0344161 -0.0362577 -0.0248172 -0.0135519 -0.0293025 -0.00829789 -0.145447 0.25366 -0.0513718 0.205361 -0.0308033 0.191143 0.212633 0.0510478 0.484406 0.0235821 1.507 0.996564 0.531323 0.719703 0.346764 0.545013 -4.73652 0.120974 -2.74447 0.0536156 -0.465391 -0.214349 -0.168274 -0.0930834 -0.253162 -0.0951613 -0.0655162 -4.50741 5.28427 -1.56339 1.69183 4.27771 1.77918 -0.562419 -6.31969 -4.66984 -1.83411 -1.20742 -10.6158 -1.4947 -0.424112 43.2765 19.5185 15.0373 7.84411 14.0789 6.91372 5.43975 -5.32533 -26.2433 -0.0772156 -0.105443 -0.401816 0.834156 -0.250636 0.12636 -1.28841 0.0129066 -0.406817 0.0242198 -0.212413 -4.61061 -0.0470317 -1.42891 0.0311882 -0.71619 17.696 0.523369 5.64827 0.516178 3.21191 30.0572 -3.20315 10.3442 -1.25038 6.3571 17.3927 -1.44826 6.45847 -0.739272 4.1958 -16.021 0.105346 -5.15509 0.0350757 0.186029 0.0392055 -1.59254 -149.38 -1.01639 -47.4806 -0.345407 0.612355 -0.317659 -14.2771 -586.428 -12.0712 -190.007 -4.07631 -12.1418 -4.10802 -59.715 813.34 -53.9805 277.213 -17.0185 -18.7271 -18.1723 96.3369 -176.801 -914.457 -0.0780118 -0.110134 -0.382916 0.804788 -0.231299 0.118514 -1.27707 0.0125451 -0.403671 0.0234891 -0.211418 -4.64669 -0.0457572 -1.44393 0.0301435 -0.729146 17.0352 0.508514 5.43484 0.501317 3.08864 29.1138 -3.11654 10.0207 -1.21757 6.15863 16.4767 -1.409 6.13453 -0.72031 3.99216 -15.7793 0.102395 -5.07969 0.0340931 0.18038 0.0381076 -1.57092 -148.766 -0.988842 -47.3402 -0.336043 0.591503 -0.30906 -14.2732 -566.438 -11.729 -183.493 -3.96081 -11.7931 -3.99171 -57.6424 788.851 -52.5228 268.88 -16.5596 -18.2407 -17.6814 93.4497 -173.58 -900.401 0.016375 0.0283047 0.0262226 -0.283777 0.032393 0.273795 0.304404 0.022987 0.0972101 0.0537206 0.0560624 1.25017 0.217461 0.431675 0.291605 0.268659 -0.955854 -0.584963 -0.264713 -0.896896 -0.0664194 -10.8109 0.00100668 -3.594 0.257645 -2.25669 -2.08501 -0.989941 -0.513424 -2.03401 -0.297881 4.15947 0.211416 1.35203 0.0590391 0.491125 0.0546854 0.427425 40.297 4.6229 13.7525 1.55851 6.19746 1.58099 4.79651 26.8406 11.1629 7.96273 4.16082 17.0882 4.40206 2.00142 -309.662 -1.77253 -103.405 0.378887 3.61957 -0.406381 -34.5275 50.273 242.69 0.0178843 0.0321345 0.021372 -0.27179 0.0240705 0.268493 0.313696 0.0224034 0.100474 0.0523198 0.0581233 1.31346 0.211538 0.452382 0.283651 0.280851 -0.851135 -0.568295 -0.230942 -0.871586 -0.0481098 -10.4332 0.00236187 -3.46806 0.251544 -2.17795 -1.77365 -0.962591 -0.414578 -1.9775 -0.23879 4.20429 0.20604 1.36836 0.0575615 0.478309 0.0533349 0.433816 41.259 4.49698 14.0648 1.51607 6.02841 1.53792 4.89505 24.6128 10.8449 7.24058 4.04263 16.606 4.27721 1.77433 -299.598 -1.69718 -100.039 0.377863 3.53897 -0.385994 -33.4003 50.3255 243.951 -0.132232 -0.155029 -0.827258 0.803528 1.00005 -0.194839 -2.32838 0.115822 -0.707145 0.00961905 -0.407455 -6.56526 -0.00715134 -2.03069 -0.199265 -1.17096 33.6287 1.63353 11.1917 1.01944 6.62341 32.968 -1.15752 10.5407 -0.9128 6.41848 -65.3279 -2.12239 -22.78 -1.99735 -14.7697 -30.6794 0.961235 -9.63552 0.343138 0.00181019 0.341802 -2.80452 -207.559 -0.15076 -65.9415 -0.0501714 -4.25591 -0.0741798 -19.6548 -1026.14 -35.8535 -341.977 -13.1394 -23.4294 -12.1966 -113.969 1015.37 -18.175 330.922 -6.95145 -14.1004 -5.75935 105.359 -359.122 -1538.5 -0.130269 -0.154898 -0.799772 0.776674 0.978379 -0.191313 -2.27814 0.112466 -0.692371 0.00922191 -0.399101 -6.46909 -0.00694976 -2.00318 -0.193719 -1.15584 32.5949 1.58674 10.8475 0.989976 6.41922 31.9512 -1.12623 10.214 -0.88818 6.21926 -63.6968 -2.06264 -22.2089 -1.94145 -14.3963 -29.949 0.933342 -9.40894 0.333191 0.000659265 0.331887 -2.74063 -203.573 -0.14651 -64.7064 -0.0487571 -4.13744 -0.0720878 -19.3101 -995.442 -34.8275 -331.745 -12.7636 -22.754 -11.8476 -110.558 984.93 -17.6904 320.979 -6.7662 -13.726 -5.60715 102.178 -350.173 -1501.91 0.000356734 0.00107702 -0.005757 -0.0116228 0.101058 -0.0475242 0.00650173 0.00951792 0.0021098 0.00505583 0.00284868 0.0496631 0.0863158 0.0196856 0.0794687 0.02383 0.246566 -0.000456905 0.0941107 0.231327 0.0512135 -0.396221 -0.649395 -0.128724 -0.158624 -0.113675 -7.29208 -0.360461 -2.67013 -0.236294 -1.81533 0.0843587 0.0803788 0.0276637 0.0265826 0.0427395 0.0264775 0.00904518 1.64312 1.86485 0.615671 0.616554 1.71713 0.630781 0.253531 -7.85549 0.00146477 -2.87215 0.0569612 -4.90762 0.0627977 -1.12214 -10.1638 -11.1568 -3.33888 -3.84464 -2.74934 -3.80818 -1.07718 0.961009 6.79757 0.000458746 0.00133359 -0.0058808 -0.0110813 0.0978416 -0.046068 0.00726845 0.00926061 0.00236786 0.00492052 0.00296242 0.0544904 0.0839785 0.0212134 0.077319 0.0244262 0.245804 -0.000426135 0.0935368 0.22509 0.051022 -0.381603 -0.631759 -0.123932 -0.154289 -0.109804 -7.07721 -0.350683 -2.59201 -0.229867 -1.76266 0.0900336 0.0782058 0.0295755 0.025864 0.0415957 0.0257618 0.00969251 1.73195 1.81435 0.643515 0.599859 1.67068 0.613701 0.261554 -7.76783 0.00103609 -2.83613 0.0552861 -4.7753 0.0609683 -1.10571 -9.82191 -10.8538 -3.22608 -3.74023 -2.6742 -3.70477 -1.04045 1.00218 7.05341 -8 0.333187 -0.0782162 2.00921 2.77851 -0.568904 -2.61577 5.87753 0.371822 2.09834 0.271325 1.22364 -3.55962 0.397652 -1.22226 0.2941 -0.690248 -75.5529 2.55974 -23.5225 2.42005 -14.4511 106.907 -1.00915 37.5937 -1.85744 23.8463 40.51 -0.313494 13.3161 -0.674396 7.90144 78.0299 3.37098 27.2681 1.1894 2.49297 1.18263 9.95052 -117.272 8.56928 -39.8796 2.95578 6.31854 2.96161 -13.8331 2128.21 -41.4724 679.311 -15.119 -38.2762 -12.5354 206.884 3087.8 -10.409 1071.11 -5.28813 -24.0684 -3.80376 386.985 921.617 2447.42 0.317199 -0.0926013 1.96813 2.68706 -0.525589 -2.55123 5.6551 0.361387 2.02029 0.263633 1.17766 -3.81867 0.38651 -1.30778 0.285689 -0.743013 -73.7374 2.4866 -22.9636 2.35054 -14.1073 103.672 -0.98379 36.4602 -1.80941 23.1301 38.3965 -0.306182 12.6151 -0.65758 7.48265 75.3424 3.2764 26.337 1.15606 2.42237 1.14947 9.61605 -121.752 8.32916 -41.3545 2.87295 6.13782 2.87863 -14.3121 2074.53 -40.2809 662.258 -14.6854 -37.1688 -12.1737 201.744 2997.1 -10.1698 1039.7 -5.15791 -23.4665 -3.71521 375.673 891.446 2351.78 0.285079 -0.270056 0.873055 1.18072 1.3252 -1.04671 5.06933 0.259857 1.79233 0.314149 1.21988 -11.42 0.0333158 -3.54866 -0.00401384 -1.8544 -35.0554 2.92487 -11.8646 2.40408 -6.41622 44.8425 4.9744 14.028 3.41757 9.31523 -89.2913 -0.511904 -29.889 -0.711699 -18.0663 67.7213 2.43621 23.5523 0.82835 2.97199 0.850187 8.40966 -360.685 0.585646 -114.895 0.128458 -0.221083 0.217734 -34.8186 1054.37 -55.0872 355.271 -17.8367 -45.1037 -18.0135 120.871 1278.41 105.426 410.407 32.735 73.0147 32.6521 125.331 804.508 1325.19 0.274343 -0.269237 0.855204 1.14194 1.29912 -1.02123 4.90351 0.252516 1.73414 0.305245 1.1809 -11.2434 0.032259 -3.49707 -0.00406129 -1.83115 -34.2106 2.84248 -11.5781 2.33629 -6.26431 43.4841 4.83351 13.6002 3.32063 9.03289 -87.1737 -0.498898 -29.18 -0.692786 -17.6374 65.6183 2.36745 22.8235 0.80496 2.88785 0.826175 8.1508 -353.627 0.566613 -112.692 0.123961 -0.218288 0.21077 -34.1824 1027.68 -53.5338 346.271 -17.3334 -43.8305 -17.5055 117.804 1240.77 102.446 398.288 31.8073 70.9486 31.7268 121.603 780.192 1277.3 0.708665 -1.23287 1.2801 7.33646 7.67744 -5.12204 12.7466 0.955671 4.3332 0.698543 2.75612 -53.8813 -0.120175 -17.6449 -0.119108 -10.5428 -45.8149 10.8585 -14.9742 6.62833 -9.27495 281.418 20.1701 94.962 12.9705 57.7357 -555.954 -1.93775 -182.113 -1.34766 -108.729 173.028 8.93931 58.462 2.78889 6.54764 2.97529 20.0054 -1751.19 -2.78113 -577.037 -0.94518 -2.88973 -0.887813 -187.93 1221.56 -185.243 402.242 -65.0425 -112.991 -63.0305 130.813 8106.44 415.994 2727.24 145.389 280.908 140.48 926.403 2091.07 1437.76 0.663217 -1.26129 1.29613 7.081 7.57174 -5.00961 12.1618 0.928504 4.13586 0.67863 2.63297 -53.7501 -0.117324 -17.6101 -0.116585 -10.5237 -45.4675 10.5465 -14.8672 6.43769 -9.20861 272.677 19.6086 92.0156 12.6041 55.9463 -544.529 -1.89581 -178.394 -1.31801 -106.515 166.155 8.68549 56.1487 2.7096 6.36123 2.89081 19.2197 -1732.3 -2.71447 -570.928 -0.922392 -2.82657 -0.866706 -186.018 1204.22 -179.911 396.61 -63.1719 -109.735 -61.2165 129.033 7864.84 404.428 2646 141.348 273.004 136.574 898.835 2014.48 1288.18 -0.190668 -0.129365 -1.35016 -0.0048936 1.38832 0.592596 -3.17854 -0.0094862 -1.04454 0.00294254 -0.61643 -5.52071 -0.115579 -1.72846 0.0462984 -0.987954 58.64 0.666711 20.1655 0.316423 12.0263 -0.151187 1.14486 0.0888112 0.878108 0.289732 -95.3534 2.3041 -31.3642 2.51036 -18.644 -39.7874 -0.0864271 -13.1438 -0.0145736 -0.0167647 -0.0270308 -4.3029 -177.484 -2.49014 -56.7825 -0.842401 0.920817 -0.857467 -17.3279 -1909.32 -15.9493 -650.578 -5.63347 -8.91609 -4.75084 -225.816 -3.87393 20.7517 1.22911 7.485 15.915 6.5965 2.11279 -442.832 -1848.94 -0.184093 -0.12241 -1.31635 -0.00189941 1.34461 0.578113 -3.07989 -0.00921859 -1.01206 0.00289569 -0.597215 -5.2957 -0.112382 -1.65652 0.0451126 -0.946104 57.097 0.648496 19.6341 0.307935 11.7096 -0.0951707 1.11367 0.10382 0.854253 0.292435 -92.5373 2.24071 -30.4367 2.44144 -18.092 -38.5984 -0.0839935 -12.7506 -0.0141554 -0.0160159 -0.0262695 -4.17399 -171.027 -2.42126 -54.695 -0.819103 0.897377 -0.833751 -16.6758 -1858.27 -15.5131 -633.175 -5.47943 -8.67538 -4.62105 -219.769 -2.82695 20.1863 1.51179 7.28108 15.4826 6.4169 2.16216 -429.852 -1792.87 0.00918536 0.0155976 0.0209352 -0.167777 -0.0216909 0.161319 0.160357 -0.0158473 0.0528268 -0.0192625 0.0350069 0.699046 0.0894856 0.241142 0.100894 0.155239 -0.846819 0.802481 -0.322679 1.31369 -0.213037 -6.0387 1.19506 -1.76081 0.869542 -1.07712 1.60623 5.47498 0.183429 4.4398 -0.01835 2.06354 -0.134508 0.682904 -0.0482798 -0.162427 -0.0455637 0.224526 22.8982 1.93071 7.81052 0.669241 2.18231 0.669091 2.72367 26.1768 -16.658 9.58323 -5.5956 -27.2878 -5.67281 3.73981 -163.34 20.7539 -49.9462 8.07946 15.1123 7.18216 -13.7222 23.5038 127.078 0.00987949 0.0175686 0.0180459 -0.161164 -0.0250329 0.158182 0.164004 -0.0154088 0.0540643 -0.0187172 0.0356678 0.731602 0.0870338 0.251787 0.0981659 0.161356 -0.775411 0.780678 -0.297673 1.2779 -0.197406 -5.83669 1.1628 -1.70036 0.846062 -1.04025 1.70151 5.32515 0.224955 4.31838 0.0102268 2.07537 -0.130787 0.687021 -0.0469446 -0.157828 -0.044303 0.226008 23.3857 1.87781 7.96848 0.650904 2.12329 0.65076 2.77326 24.456 -16.2054 8.98414 -5.44356 -26.5443 -5.51864 3.52386 -158.202 20.194 -48.3565 7.86111 14.7045 6.98834 -13.2722 23.4412 127.334 0.306951 -0.33922 0.79081 1.20609 1.40751 -0.858874 5.44713 0.179691 2.07001 0.151175 1.38234 -14.6947 -0.291485 -4.71486 -0.0717562 -2.61202 -29.6018 0.671489 -9.19676 0.699073 -4.89951 45.3879 0.158643 16.1312 2.18249 10.574 -100.995 -1.0673 -33.6875 0.336963 -20.5601 72.5889 1.67988 26.4952 0.626526 1.42441 0.63577 10.3929 -476.109 -6.35218 -154.821 -2.16198 -1.66752 -2.09839 -49.0562 830.201 -9.4831 264.776 -2.26778 -10.7104 -2.76874 80.3157 1281.9 6.67754 446.488 -0.826307 46.2875 2.30525 161.924 860.115 1368.49 0.296246 -0.335411 0.773856 1.16814 1.37798 -0.837848 5.27727 0.174685 2.00637 0.146954 1.34026 -14.4098 -0.283525 -4.62499 -0.069874 -2.56415 -28.8777 0.652052 -8.97399 0.679107 -4.78323 44.0502 0.153501 15.6577 2.12143 10.2652 -98.5477 -1.03813 -32.8714 0.327248 -20.0611 70.4149 1.63311 25.7071 0.609105 1.38468 0.618093 10.0871 -465.592 -6.17868 -151.423 -2.10293 -1.62363 -2.04108 -47.9944 809.057 -9.20408 258.06 -2.19961 -10.402 -2.68652 78.2976 1244.97 6.47931 433.649 -0.808498 44.995 2.23699 157.284 834.887 1321.49 -0.0113564 -0.00928567 -0.0861926 0.154196 -0.0528045 0.0381587 -0.202832 0.0531851 -0.0863445 0.149713 -0.040516 -0.422129 0.0960732 -0.218098 0.571309 -0.107165 3.27893 -0.18689 1.07229 -0.215749 0.601729 5.49418 -1.58156 1.81992 -1.10437 1.06092 3.81535 2.50488 1.04951 2.14884 0.634625 -2.68791 0.465226 -1.06149 0.151488 1.31223 0.163935 -0.463885 -13.9353 2.08063 -6.32455 0.663517 12.3752 0.734229 -3.24289 -93.8425 3.37935 -30.9401 1.25292 3.97593 1.36265 -10.043 147.06 -27.9932 48.8522 -9.20182 -19.4202 -9.37239 16.1255 -31.5781 -129.379 -0.0117745 -0.0108238 -0.0822786 0.148543 -0.0483459 0.036207 -0.203713 0.0517286 -0.0861368 0.145631 -0.0407088 -0.449476 0.0934581 -0.225136 0.555778 -0.112049 3.15991 -0.182011 1.03312 -0.210044 0.579213 5.31894 -1.53883 1.7618 -1.0746 1.02687 3.60096 2.43635 0.984042 2.09014 0.595155 -2.67112 0.452485 -1.05146 0.147337 1.27646 0.159447 -0.457596 -14.3982 2.02399 -6.43375 0.645451 12.0387 0.71425 -3.24882 -90.723 3.29132 -29.9085 1.22017 3.8709 1.3269 -9.70574 142.604 -27.237 47.3711 -8.95324 -18.8968 -9.11921 15.6358 -31.2149 -128.868 -0.23669 -0.0182147 -1.3823 -0.766916 -0.0401437 1.34582 -4.05 -0.0678076 -1.32545 -0.00181465 -0.825845 -0.73687 -0.0583918 0.0783377 0.0641728 0.221857 56.1622 0.385579 17.2786 0.981873 9.27028 -28.8725 3.48878 -9.98545 1.30121 -5.87983 3.05737 0.872586 1.3315 1.13888 1.27383 -52.0385 -0.606628 -17.178 -0.224055 -0.0557604 -0.178515 -5.61379 -23.2778 -1.26099 -0.793685 -0.388182 1.37506 -0.296738 4.45619 -1710.53 -10.2788 -542.77 -3.29196 -23.251 -2.49635 -163.637 -815.915 62.1483 -279.08 20.437 21.5231 21.9207 -97.8414 -594.531 -1925.87 -0.228372 -0.0133988 -1.34781 -0.741752 -0.0463121 1.31057 -3.92233 -0.0658948 -1.28354 -0.0017299 -0.799818 -0.623624 -0.0567065 0.107116 0.0624551 0.234315 54.6783 0.375179 16.8244 0.954967 9.02859 -27.9961 3.39241 -9.68316 1.2657 -5.70146 3.23742 0.848402 1.38305 1.1076 1.29182 -50.4609 -0.589523 -16.6565 -0.217744 -0.0539126 -0.173472 -5.4429 -20.6341 -1.2246 -0.105287 -0.376929 1.33826 -0.288042 4.55494 -1664.49 -9.99928 -528.195 -3.2027 -22.6122 -2.42914 -159.264 -791.818 60.4327 -270.848 19.8729 20.9376 21.3152 -94.962 -576.867 -1865.34 0.0124947 0.0231013 0.0131459 -0.193611 0.0161097 0.202451 0.221428 -0.0196654 0.0799373 -0.0549892 0.0645367 0.98991 0.302715 0.3335 0.258384 0.204736 -0.534254 0.368041 -0.245479 1.18112 -0.260746 -7.58919 1.5384 -2.55218 0.960939 -1.51384 -1.03164 -2.12307 0.173044 -1.14186 0.42433 2.90429 -0.166677 1.02404 -0.07232 -0.472214 -0.0708845 0.376725 31.2701 6.33407 10.5064 2.12581 5.40709 2.12576 3.57327 16.8017 -7.80298 7.04114 -2.47866 -25.1243 -2.36784 3.31141 -223.546 27.8635 -75.5603 10.1158 17.1048 9.42883 -25.5641 33.75 173.165 0.0131292 0.0248208 0.0103626 -0.185961 0.0117954 0.198147 0.223779 -0.0190784 0.080573 -0.0534013 0.0644876 1.01161 0.294296 0.340676 0.251201 0.208945 -0.467819 0.358125 -0.221406 1.14851 -0.243043 -7.33287 1.49671 -2.46576 0.935079 -1.46222 -0.871045 -2.06351 0.212422 -1.1097 0.439183 2.89725 -0.161694 1.02033 -0.0701822 -0.458573 -0.0687823 0.374636 31.4264 6.1579 10.5571 2.06667 5.25676 2.06663 3.58876 15.2341 -7.59278 6.47742 -2.412 -24.4306 -2.30421 3.09593 -216.425 27.1107 -73.1504 9.8431 16.6464 9.17488 -24.7454 33.4502 172.045 0.223768 -0.0898646 1.03009 0.911109 0.953268 -1.33861 3.97214 0.161748 1.44214 0.202729 0.941593 -3.89146 0.0184927 -0.900983 0.0610604 -0.264789 -38.8367 1.72027 -13.2529 1.45062 -7.57114 34.6687 4.04365 11.0093 1.63471 6.95357 -66.9426 0.888204 -21.8257 -0.393333 -12.7983 52.9289 1.45985 18.7228 0.531959 1.8917 0.518734 6.96021 -125.721 0.393027 -33.4242 0.143106 1.24556 0.134792 -5.56988 1097.73 -31.4346 372.831 -10.6025 -25.3499 -10.5474 129.296 989.842 81.0986 320.043 28.4977 34.4785 26.4696 99.8889 627.054 1523.22 0.216418 -0.0901856 1.00406 0.883423 0.931484 -1.30289 3.85196 0.157261 1.39879 0.197069 0.913457 -3.84411 0.0179752 -0.896199 0.0592769 -0.269578 -37.8089 1.67257 -12.902 1.41025 -7.37139 33.6625 3.93122 10.6889 1.58901 6.75161 -65.2517 0.863395 -21.2758 -0.382924 -12.4767 51.3733 1.41935 18.1743 0.517206 1.83891 0.504349 6.75736 -123.539 0.382027 -32.9323 0.139104 1.20908 0.13102 -5.56057 1068.24 -30.5629 362.813 -10.3084 -24.6441 -10.2548 125.819 961.563 78.8443 310.889 27.7057 33.5157 25.7337 97.0246 608.896 1476.33 -1.14921e-05 -1.3735e-05 -6.01272e-05 0.000123346 -3.77501e-05 2.5967e-05 -0.000180555 0.110256 0.00229278 0.243605 -0.0384205 -0.000447033 -0.00347954 -0.0153649 0.346448 -0.0432035 0.00259873 -0.28353 0.0632804 -0.551861 0.184251 0.00483749 -2.39927 -0.203483 -2.1495 -0.0198501 0.00282374 3.70962 -0.327144 2.94374 -0.337863 -0.0022966 0.976373 0.0200693 0.326347 2.15724 0.375576 0.0266134 -0.0127057 -0.0729346 -0.323171 0.00492687 7.26169 0.0366051 -0.333848 -0.0814928 5.83439 -1.31158 2 11.3561 1.83347 -1.32596 0.140155 -45.9991 -3.88525 -16.1732 -41.2108 -16.5004 -4.11911 -0.026516 -0.104284 -6.05533e-06 -1.23961e-06 -7.03559e-05 0.000131011 -5.58581e-05 3.19535e-05 -0.000130227 0.107203 0.00224451 0.236858 -0.037347 -0.000180716 -0.00338302 -0.0148545 0.336852 -0.0419557 0.00277151 -0.275676 0.0616096 -0.536574 0.179198 0.00491597 -2.33281 -0.197775 -2.08996 -0.0192559 0.00338024 3.60688 -0.31787 2.86221 -0.328377 -0.0018316 0.949331 0.0196483 0.317309 2.09749 0.365174 0.025922 -0.00703116 -0.0709113 -0.31244 0.00479141 7.06056 0.0355923 -0.324005 -0.0842723 5.67276 -1.27694 1.9446 11.0416 1.78268 -1.2898 0.140347 -44.7249 -3.77626 -15.7252 -40.0693 -16.0433 -4.00454 -0.0222271 -0.0814824 -0.114837 -0.147634 -0.719033 0.947525 1.29816 -0.425402 -1.98463 0.0592701 -0.57437 0.0352118 -0.324466 -6.19811 -0.19947 -1.84702 0.00275929 -1.12662 31.4223 0.211353 11.1889 -0.00682545 6.7877 36.2168 -0.331188 11.6167 0.659132 7.33289 -87.0133 -1.35325 -28.7198 -0.73559 -16.9168 -25.6567 0.468737 -7.83131 0.221743 0.2501 0.187829 -2.13423 -194.203 -4.21644 -60.2021 -1.39206 -0.00830649 -1.38287 -16.9669 -1030.98 -7.24447 -360.068 -3.02953 -2.16961 -2.71902 -131.229 1038.95 4.50967 338.972 -3.83023 20.0356 -0.473512 107.856 -294.636 -1324.28 -0.113419 -0.147829 -0.694506 0.917209 1.26894 -0.416143 -1.9447 0.057547 -0.563539 0.0341375 -0.318568 -6.1153 -0.194002 -1.82556 0.00259181 -1.11326 30.4491 0.204717 10.8444 -0.00730362 6.57869 35.1334 -0.324341 11.268 0.639169 7.11305 -84.8233 -1.31589 -27.998 -0.715489 -16.4926 -25.0744 0.455058 -7.65773 0.215334 0.242327 0.182364 -2.08993 -190.667 -4.10083 -59.1505 -1.35388 -0.00996527 -1.34496 -16.7032 -1000.13 -7.02637 -349.323 -2.9399 -2.09462 -2.63814 -127.332 1008.6 4.33887 329.052 -3.74088 19.4471 -0.476783 104.688 -287.571 -1294.07 0.00154428 0.00400057 -0.0176854 -0.0434016 0.329656 -0.147853 0.0270098 0.000214847 0.00774637 -0.0183569 0.00292029 0.181833 0.0715608 0.0574536 -0.0229057 0.0341424 0.793397 0.480233 0.269358 0.83095 0.211251 -1.55984 -0.873523 -0.527172 0.471202 -0.441345 -23.1407 0.509403 -8.25234 -0.350915 -5.32346 0.340944 0.00180411 0.103304 0.000103513 -0.151385 -0.000565336 0.0277016 5.96398 1.53675 1.92043 0.511549 -0.489467 0.511773 0.595693 -26.454 -10.6496 -8.92955 -3.4883 -18.4212 -3.4435 -3.06339 -42.1722 -15.9673 -14.1998 -5.50561 8.30694 -5.42558 -4.82604 3.79043 25.5542 0.00185671 0.00481267 -0.0181488 -0.0414305 0.319065 -0.14325 0.0291991 0.000209643 0.00851181 -0.0178434 0.00342957 0.196626 0.0695919 0.0624739 -0.0222521 0.0371706 0.792574 0.467055 0.268956 0.808135 0.209652 -1.50286 -0.849258 -0.507971 0.458419 -0.426354 -22.4501 0.495445 -8.00726 -0.341077 -5.1661 0.355791 0.00176031 0.108547 0.000102629 -0.147151 -0.000547604 0.0296406 6.22486 1.49447 2.0093 0.497474 -0.475498 0.497692 0.626571 -26.1907 -10.3574 -8.83888 -3.39258 -17.9154 -3.34901 -3.03088 -40.7576 -15.5238 -13.7241 -5.35272 8.08167 -5.27493 -4.6648 3.88631 26.2024 0.237607 -0.0742611 1.15277 0.954224 0.808672 -1.40316 4.28113 0.00825408 1.54376 0.149 0.928159 -3.1817 0.0689234 -0.850437 0.173944 -0.409887 -43.7918 0.680914 -14.1536 0.994966 -7.87689 36.4624 0.03909 10.6523 1.01418 6.14292 -55.3463 0.0973822 -18.5274 -0.0678915 -11.1424 57.9037 0.129737 20.408 -0.0512292 1.43301 0.0351646 7.57282 -101.555 1.43478 -29.4027 0.563086 3.65697 0.559567 -6.85717 1247.2 -10.1295 409.182 -4.6368 -15.9061 -4.649 131.499 1045.46 6.80886 321.018 -1.33509 23.81 0.88131 88.1243 696.303 1664.13 0.229794 -0.0751673 1.12361 0.92523 0.791119 -1.36588 4.15166 0.00799382 1.49735 0.144836 0.900235 -3.15658 0.066972 -0.847876 0.169085 -0.411142 -42.6336 0.661788 -13.78 0.967151 -7.6701 35.4053 0.037125 10.3412 0.985551 5.96286 -53.9818 0.0946732 -18.0705 -0.0662659 -10.8675 56.2036 0.125864 19.8104 -0.0499127 1.39299 0.0340928 7.35221 -100.082 1.39414 -29.0348 0.54719 3.55481 0.543769 -6.81595 1213.74 -9.8436 398.213 -4.50669 -15.4604 -4.51855 127.981 1015.63 6.60403 311.832 -1.30429 23.1406 0.851112 85.5809 676.167 1613.11 0.000252191 0.000592812 -0.000391469 -0.00524617 0.020618 -0.00895183 0.00454427 0.0480677 0.00547555 0.0792342 0.0159065 0.025613 0.0181249 -0.0170147 0.164059 -0.0294944 0.016572 -0.512227 0.0280093 -0.617051 -0.102944 -0.214877 1.06092 -0.19964 1.12468 -0.0377574 -1.34298 0.0677769 0.88065 0.134414 1.22383 0.0603297 0.421869 0.0548916 0.143099 0.695389 0.156695 0.0412587 0.815055 0.381133 -0.265347 0.120342 3.45011 0.150725 -0.42736 -0.512384 10.423 -0.628545 3.38364 12.5563 3.51716 -0.525141 -6.61415 21.7564 -4.84525 8.32906 23.0723 8.08854 -3.47746 0.708846 4.03376 0.000271733 0.000639973 -0.000442261 -0.0050355 0.0199364 -0.00866911 0.00464986 0.0467107 0.00539916 0.0769973 0.0155046 0.0262332 0.0176128 -0.0160846 0.159425 -0.0283908 0.0173626 -0.497744 0.0276385 -0.599606 -0.0997791 -0.207523 1.03097 -0.193565 1.09292 -0.0364219 -1.3018 0.065865 0.856858 0.130625 1.18991 0.0606781 0.40996 0.0540279 0.139059 0.675757 0.152272 0.0403239 0.820286 0.370364 -0.2484 0.116942 3.35265 0.146466 -0.412115 -0.523524 10.1283 -0.619346 3.28796 12.2013 3.41771 -0.513171 -6.40092 21.1421 -4.69944 8.09388 22.4208 7.86015 -3.37614 0.706831 4.02325 -0.153993 -0.134957 -1.0428 0.373567 0.839768 0.376413 -2.61009 -0.0158609 -0.796541 0.0197095 -0.515384 -5.89492 -0.1512 -1.63689 0.0250539 -1.01695 44.0571 1.2252 14.9724 1.26383 8.46985 12.7579 -1.13664 4.49469 -0.302663 2.81578 -60.8469 0.339062 -20.0506 0.871608 -11.8958 -33.0967 -0.141087 -10.4227 -0.051229 0.146443 -0.0428784 -3.06017 -191.714 -3.28406 -56.8531 -1.1078 0.501126 -1.06168 -14.1759 -1397.32 -27.3634 -472.096 -9.09014 -29.2299 -9.16436 -161.657 327.463 -18.4083 113.569 -5.89515 -4.14688 -6.15142 40.5862 -372.812 -1642.89 -0.152102 -0.137139 -1.00882 0.358813 0.826774 0.362774 -2.55863 -0.0154436 -0.781397 0.0191406 -0.505319 -5.86132 -0.147137 -1.63465 0.0242964 -1.01477 42.7423 1.19162 14.5263 1.22894 8.21588 12.3329 -1.10661 4.34626 -0.295217 2.72333 -59.5507 0.329667 -19.6251 0.847501 -11.6445 -32.3625 -0.13737 -10.1946 -0.0498766 0.142181 -0.0417539 -2.99548 -189.244 -3.19581 -56.2224 -1.07803 0.485847 -1.03316 -14.0961 -1356.9 -26.6139 -458.448 -8.84112 -28.4241 -8.91341 -156.99 317.23 -17.9227 110.035 -5.74004 -4.04745 -5.98904 39.3321 -364.083 -1607.37 -9 -0.037579 0.00464357 -0.237247 0.0220305 -0.311813 0.305138 -0.666644 -0.0942982 -0.227884 -0.130839 -0.0751933 0.198832 0.0192123 0.0617972 -0.0429562 0.190459 8.90383 -0.51117 3.28193 -0.187712 2.15192 0.84741 1.54334 0.249351 1.2086 0.0224179 22.475 0.383114 7.72806 -0.437941 4.91155 -8.86699 -0.844535 -3.0087 -0.292371 -1.16999 -0.301665 -1.03985 6.42243 0.415919 2.04499 0.152577 -0.92598 0.175769 0.613601 -250.643 8.82095 -89.5696 2.63854 2.68282 2.38532 -33.9454 24.4735 29.8027 7.55249 9.52961 23.3753 10.4399 2.20056 -104.827 -295.451 -0.0366071 0.00435624 -0.230561 0.0212805 -0.302941 0.296643 -0.648824 -0.0916972 -0.221788 -0.12723 -0.0732354 0.189906 0.0186804 0.0589443 -0.0417734 0.184512 8.65548 -0.497085 3.19048 -0.182557 2.092 0.821286 1.50072 0.241546 1.17521 0.0212408 21.8451 0.372527 7.51155 -0.42587 4.77405 -8.62739 -0.821239 -2.92737 -0.284306 -1.13771 -0.293344 -1.01172 6.17093 0.404405 1.96376 0.148354 -0.900483 0.170905 0.588384 -243.677 8.57794 -87.0811 2.56587 2.60927 2.31963 -33.003 23.7454 28.9797 7.32626 9.26643 22.7295 10.1516 2.13376 -101.98 -287.566 -0.409045 0.395623 -1.29436 -1.81132 -1.11628 1.17182 -7.27036 -0.360469 -2.40885 -0.307764 -1.46816 16.7463 0.137937 5.84034 0.394788 3.75882 51.9855 -3.05309 17.3931 -2.39671 9.31018 -68.7826 -6.68855 -21.0835 -4.83769 -13.9678 75.37 0.811432 25.6969 0.770114 16.0419 -97.1101 -3.38502 -32.3323 -1.09934 -2.98955 -1.15161 -10.6864 529.082 3.06627 181.915 1.07998 8.49606 1.08667 64.337 -1563.72 55.9529 -522.858 17.1858 43.4712 17.9953 -175.125 -1960.82 -143.805 -621.235 -46.3159 -104.304 -45.3169 -183.826 -1153.55 -1869.86 -0.3929 0.395966 -1.26925 -1.75085 -1.10343 1.14535 -7.02594 -0.350244 -2.32766 -0.298902 -1.41871 16.5197 0.134337 5.75779 0.384108 3.70239 50.76 -2.96625 16.9829 -2.32835 9.09613 -66.6802 -6.4981 -20.4331 -4.69985 -13.5397 73.8884 0.790949 25.1876 0.750157 15.7194 -94.0354 -3.28911 -31.3073 -1.06815 -2.90373 -1.11894 -10.3465 519.404 2.98597 178.539 1.05161 8.26609 1.0581 63.1114 -1524.69 54.3576 -509.805 16.6946 42.2277 17.4819 -170.752 -1902.74 -139.722 -602.756 -44.9977 -101.341 -44.0267 -178.301 -1118.16 -1799.11 0.162317 0.00358127 0.73111 1.08855 -0.540547 -0.283134 2.94754 0.188957 0.963347 0.0414768 0.592903 0.157143 -0.0672651 0.354915 -0.0806512 0.406438 -25.9034 0.52732 -8.53372 0.165282 -5.69284 41.8375 -8.11484 15.4787 -0.724993 9.77382 39.0167 -1.3665 17.1312 0.0857414 11.9029 40.1394 1.77692 13.2106 0.551186 0.424664 0.566507 4.29182 5.11397 -1.45081 8.23266 -0.529614 -1.73925 -0.452294 7.07023 688.354 -5.35162 227.848 -6.32816 -0.443803 -3.37151 74.8775 1205.95 -151.705 431.868 -51.888 -9.21452 -48.4764 164.607 485.87 1385.4 0.157987 0.00372117 0.710965 1.05906 -0.526194 -0.275304 2.86801 0.183805 0.937363 0.0403483 0.576908 0.157982 -0.065428 0.34694 -0.0784477 0.396376 -25.1931 0.512991 -8.29971 0.160809 -5.53679 40.6999 -7.89337 15.0577 -0.705163 9.50794 37.9664 -1.32917 16.6685 0.0834291 11.581 39.0524 1.72847 12.8529 0.536158 0.413106 0.551062 4.17563 5.08505 -1.41119 8.04492 -0.515151 -1.69173 -0.43994 6.88963 669.51 -5.20666 221.611 -6.15585 -0.432357 -3.27988 72.8275 1173.12 -147.564 420.11 -50.4719 -8.96217 -47.1533 160.124 472.687 1348.02 -0.14593 -0.115011 -0.913784 0.226409 0.0907585 0.619478 -2.44015 0.013512 -0.854109 -0.027455 -0.489537 -4.96188 -0.0562132 -1.84806 -0.051817 -1.04416 39.6405 1.16166 13.4217 0.561536 7.99264 8.19613 -0.978085 3.28758 -0.931539 2.62804 -6.29326 0.477374 -3.05364 0.228654 -1.63887 -30.5757 0.107266 -10.5368 0.0415676 -0.261075 0.0369811 -3.73885 -160.099 -1.21426 -57.5557 -0.414267 -1.18001 -0.440483 -21.9912 -1290.19 -26.2099 -435.059 -9.02558 -13.57 -8.501 -148.005 222.798 -17.1879 84.5912 -6.10065 -16.373 -5.61067 35.0686 -340.479 -1473.31 -0.142651 -0.113759 -0.886644 0.218544 0.0913274 0.60134 -2.37909 0.013136 -0.832633 -0.0267172 -0.477292 -4.86627 -0.0546681 -1.81085 -0.0504395 -1.02364 38.5052 1.12953 13.0374 0.545914 7.7637 7.94071 -0.951327 3.18702 -0.906054 2.5495 -6.2253 0.464121 -3.00483 0.222169 -1.61511 -29.7845 0.104279 -10.2636 0.040412 -0.254037 0.0359522 -3.64154 -156.569 -1.18089 -56.2639 -0.402879 -1.14857 -0.428373 -21.4834 -1253.69 -25.4849 -422.755 -8.77591 -13.1928 -8.26585 -143.821 216.12 -16.7178 82.0789 -5.93383 -15.9252 -5.45726 34.0405 -331.523 -1435.55 0.0278242 0.0464221 0.0569574 -0.516695 0.0601569 0.46887 0.486045 0.0230665 0.169555 0.0766758 0.0997065 2.08379 0.0356802 0.737689 0.326065 0.434222 -2.29461 -0.386357 -0.823594 -0.575589 -0.421889 -18.5967 -0.638396 -6.07468 -0.404525 -3.76861 -4.03958 0.772282 -1.59794 1.38949 -1.0626 6.25584 0.197135 2.15057 0.0645354 0.656616 0.0685483 0.761548 68.2916 0.771637 23.7007 0.266125 7.05112 0.280876 8.5365 70.8312 8.14697 24.8778 2.8691 12.1045 2.86755 9.09008 -503.017 -14.0428 -165.584 -4.79083 -9.09966 -4.79867 -53.83 71.2614 382.775 0.029995 0.0525879 0.0482159 -0.496285 0.046295 0.460004 0.497666 0.0224441 0.173235 0.0746222 0.101999 2.18706 0.0347151 0.77098 0.317242 0.454486 -2.08226 -0.375054 -0.750905 -0.558962 -0.379971 -17.9738 -0.61918 -5.87036 -0.392213 -3.6425 -3.49648 0.752526 -1.40968 1.35273 -0.94637 6.29648 0.191815 2.16244 0.0627947 0.639027 0.0666975 0.764354 69.8779 0.750765 24.2049 0.258927 6.86032 0.273276 8.68783 65.779 7.90883 23.1529 2.78549 11.7551 2.78403 8.48922 -487.18 -13.6267 -160.36 -4.64868 -8.82807 -4.6566 -52.125 71.1117 383.88 0.405759 -0.450679 1.06811 1.65511 1.3585 -0.901227 7.19881 0.400796 2.58481 0.259332 1.61729 -19.5329 -0.311391 -6.64953 -0.174735 -4.09079 -39.9882 2.75203 -12.6241 1.58367 -6.46135 62.2798 -0.995635 22.1537 2.25137 14.5076 -97.5665 -1.15887 -33.4954 0.270114 -20.8845 95.9241 3.67193 33.6716 1.33505 2.41176 1.30836 12.3955 -632.976 -6.80288 -214.078 -2.34889 -3.92833 -2.33068 -73.3343 1121.55 -47.2871 361.444 -14.2859 -26.415 -15.0075 112.686 1758.93 -13.6908 612.996 -7.17224 49.5119 -4.49546 222.402 1136.57 1798.83 0.391217 -0.446529 1.04589 1.60244 1.33484 -0.880308 6.97084 0.389681 2.50368 0.252106 1.56673 -19.1738 -0.302907 -6.52611 -0.170068 -4.01409 -39.0228 2.67494 -12.3219 1.53902 -6.31121 60.4331 -0.969448 21.4998 2.18786 14.0817 -95.3754 -1.12726 -32.7387 0.262009 -20.4092 93.0203 3.57012 32.6567 1.29806 2.3446 1.2721 12.0247 -619.415 -6.61752 -209.475 -2.28488 -3.82328 -2.26716 -71.7467 1093.23 -45.9603 352.348 -13.8846 -25.668 -14.586 109.872 1708.05 -13.3367 595.301 -6.98249 48.1206 -4.37928 216.005 1102.96 1735.37 0.0725549 0.0454774 0.62909 0.547937 -0.585938 -0.721667 1.26809 0.277095 0.439281 0.0706656 0.24849 1.92778 0.440928 0.64951 0.0605653 0.37907 -24.077 3.36201 -8.31273 1.30056 -5.60527 19.5416 -0.419979 6.49727 -0.262605 3.82836 42.8368 10.7832 14.3363 5.21452 8.29796 16.6845 2.44831 5.71266 0.852476 0.641979 0.832597 2.00553 62.1972 9.56162 20.8922 3.30794 1.33793 3.20468 7.07389 690.476 -62.8279 236.048 -21.3649 -23.7676 -21.3079 82.4328 523.222 -6.60468 174.243 -2.59814 -3.61271 -2.5286 57.8536 195.312 741.092 0.0689887 0.0402993 0.615521 0.529836 -0.563385 -0.704132 1.21966 0.269552 0.422675 0.0686973 0.238911 1.79003 0.428953 0.603364 0.0588177 0.351628 -23.491 3.27048 -8.10974 1.265 -5.46705 18.9539 -0.408896 6.30179 -0.255847 3.71293 41.4312 10.4895 13.8662 5.07217 8.02399 16.1087 2.38167 5.51653 0.829274 0.624113 0.809934 1.93733 58.6586 9.30195 19.7074 3.21811 1.29937 3.11765 6.67538 673.035 -61.1174 230.077 -20.7832 -23.1175 -20.7279 80.3422 508.006 -6.43102 169.175 -2.52947 -3.52122 -2.46187 56.1697 188.933 714.404 0.222441 0.0194012 1.28561 0.686103 0.215715 -1.32145 3.80721 0.129497 1.42355 0.0420347 0.94991 0.797163 0.137742 0.582199 0.0818457 0.47691 -52.2284 0.870004 -16.0945 -0.285795 -8.60227 25.8334 -3.70159 8.90037 -1.29536 5.52436 -15.8142 0.377158 -5.1931 -0.0747978 -2.9569 48.9232 1.13387 17.6716 0.406724 0.398097 0.40548 6.80677 25.3232 2.96886 15.2567 1.09871 1.76749 1.11208 9.60916 1590.66 -15.381 505.265 -5.62928 8.88805 -6.23146 152.485 730.062 -66.5385 249.074 -21.0257 -21.7284 -22.5039 86.8593 558.964 1818.56 0.214858 0.0153982 1.25302 0.663934 0.215555 -1.28643 3.6892 0.125868 1.37988 0.0408349 0.921011 0.700438 0.133854 0.541078 0.0795049 0.448624 -50.8379 0.845453 -15.6679 -0.27821 -8.37589 25.0557 -3.59911 8.63301 -1.25986 5.35873 -15.5863 0.366515 -5.11953 -0.0731011 -2.91743 47.4573 1.10209 17.1446 0.395331 0.386758 0.394119 6.60541 23.014 2.88508 14.2958 1.06772 1.71694 1.08073 9.1619 1547.64 -14.9462 491.625 -5.47021 8.64798 -6.05571 148.385 708.623 -64.6969 241.766 -20.444 -21.1343 -21.881 84.3157 542.505 1762.36 -0.00640131 -0.0163236 0.024028 0.147813 -0.831718 0.392926 -0.115108 -0.0381156 -0.0585507 -0.0629377 -0.0447548 -0.704232 0.0830778 -0.323771 -0.00243867 -0.271937 -1.04761 0.92671 -0.239953 1.21659 -0.179199 5.79103 -1.59062 1.7926 -1.07157 1.30125 56.6502 0.132532 18.9424 -0.0539594 11.6233 -1.51687 -0.333319 -0.682374 -0.10747 -0.549662 -0.126527 -0.342206 -22.2942 1.72599 -9.29723 0.495017 -0.0589792 0.5293 -4.31989 33.741 -19.6644 8.9274 -6.98541 -25.8261 -6.27123 1.43693 170.551 -29.4539 54.6031 -11.6734 -19.7026 -11.8349 16.8395 -17.6679 -105.043 -0.00710435 -0.0179874 0.0255197 0.141677 -0.804964 0.380698 -0.11955 -0.0370807 -0.0594872 -0.0612182 -0.0450774 -0.728802 0.0806992 -0.329507 -0.00241738 -0.273233 -1.06441 0.900408 -0.248647 1.1821 -0.183502 5.58961 -1.54733 1.729 -1.0425 1.25655 54.9457 0.128731 18.3723 -0.0526183 11.2739 -1.54098 -0.324268 -0.685645 -0.104561 -0.534643 -0.123089 -0.340206 -22.5948 1.67657 -9.34599 0.480795 -0.0583091 0.514119 -4.30249 33.7794 -19.1062 9.00591 -6.78732 -25.094 -6.09321 1.5067 165.003 -28.6537 52.8106 -11.3559 -19.1694 -11.5125 16.2758 -17.7516 -105.444 -0.315576 0.134229 -1.49811 -1.42325 -0.482184 1.53746 -5.59782 -0.173348 -1.75735 -0.232968 -1.03524 5.83346 -0.00223366 2.15865 0.00514355 1.47574 56.4991 -1.62914 19.976 -1.62942 11.5543 -54.1414 -5.84624 -17.5985 -2.58456 -10.7113 33.9972 -1.81412 10.7449 -1.3944 7.04945 -74.5734 -1.57207 -23.9354 -0.52501 -2.19719 -0.544693 -7.37292 188.684 -0.0416225 67.5367 -0.0152013 0.209959 -0.0301484 25.6649 -1597.12 29.274 -555.553 10.372 27.8175 10.3414 -200.82 -1545.68 -117.726 -507.478 -40.9483 -54.4458 -38.9244 -163.708 -883.371 -2117.19 -0.30432 0.136626 -1.46203 -1.37847 -0.478824 1.49777 -5.42053 -0.168525 -1.70122 -0.22641 -1.00205 5.80339 -0.00215871 2.14279 0.00520732 1.4613 55.0374 -1.58381 19.4575 -1.58381 11.2558 -52.5408 -5.68326 -17.0772 -2.51203 -10.3941 33.4068 -1.76341 10.5648 -1.35481 6.92505 -72.3112 -1.52833 -23.2065 -0.510402 -2.1354 -0.529545 -7.14647 186.285 -0.0401883 66.6105 -0.0146848 0.208578 -0.0292183 25.2702 -1554.85 28.4592 -540.828 10.0833 27.0379 10.0536 -195.483 -1500.96 -114.445 -492.785 -39.8074 -52.92 -37.8396 -158.959 -857.165 -2048.26 -0.0380159 -0.0337265 -0.290776 0.566038 -0.171057 0.0834903 -0.677636 -0.0445954 -0.289413 -0.118537 -0.107841 -1.43813 0.24888 -0.592933 0.203133 -0.218102 11.9439 -0.00885286 4.03791 0.815862 2.27751 21.6847 2.72501 7.95513 2.14284 4.60898 11.2762 -2.83143 3.66686 -1.72666 2.41903 -9.02041 -0.410203 -3.57772 -0.161579 -1.07248 -0.170908 -1.59018 -45.4703 5.2077 -17.551 1.71515 4.24094 1.7822 -7.49769 -368.437 -0.589564 -124.143 -0.229037 -17.6563 -0.441515 -42.3171 623.441 59.1217 222.978 20.4313 46.3942 21.6597 84.9315 -106.62 -412.395 -0.0379286 -0.0350778 -0.280479 0.548269 -0.162706 0.0799128 -0.667418 -0.0434035 -0.284271 -0.115319 -0.106609 -1.4462 0.241959 -0.592522 0.197454 -0.221697 11.5669 -0.00889819 3.91061 0.792938 2.20499 21.044 2.64821 7.7212 2.08247 4.47296 10.8442 -2.75381 3.52519 -1.67942 2.32787 -8.84629 -0.399225 -3.50407 -0.157238 -1.04335 -0.166315 -1.55476 -45.215 5.06288 -17.4005 1.66746 4.12237 1.73265 -7.40251 -357.282 -0.567256 -120.387 -0.220754 -17.1605 -0.427295 -41.0381 605.405 57.4588 216.541 19.856 45.0895 21.0506 82.4891 -104.338 -404.729 -0.0920729 -0.123212 -0.498897 0.87725 0.0605074 0.00047361 -1.59523 0.07767 -0.567458 0.0257751 -0.308898 -5.19489 -0.167613 -1.77047 -0.0907084 -1.08446 21.7708 1.01286 7.69839 0.681291 4.60893 33.5156 -4.2436 11.7235 -2.09053 7.48486 -4.20514 -0.226548 -0.751541 0.263853 -0.0577844 -20.64 0.635153 -7.21107 0.250897 0.179163 0.216392 -2.63327 -162.998 -3.54311 -55.1684 -1.19038 -1.94552 -1.17358 -18.9911 -713.965 -23.9785 -248.179 -7.6896 -16.5146 -7.83324 -89.7782 961.32 -71.1539 332.259 -26.8456 -33.1264 -24.7184 119.174 -237.125 -1081.96 -0.0918581 -0.125466 -0.479046 0.847622 0.0679509 -0.00294524 -1.57105 0.0754112 -0.558472 0.0249331 -0.304437 -5.16874 -0.163058 -1.76073 -0.0883041 -1.07804 21.0344 0.983675 7.44034 0.661451 4.45409 32.4832 -4.12864 11.3636 -2.0345 7.25573 -4.3936 -0.220627 -0.832756 0.256027 -0.117647 -20.2395 0.616639 -7.06898 0.243601 0.173104 0.210056 -2.57992 -160.93 -3.4468 -54.4569 -1.15799 -1.89388 -1.14168 -18.738 -691.24 -23.2895 -240.314 -7.46859 -16.0358 -7.60839 -86.956 932.661 -69.2339 322.37 -26.1214 -32.2456 -24.0523 115.637 -232.023 -1060.63 0.00400164 0.0116831 -0.060794 -0.128114 1.08887 -0.512881 0.0707058 0.00858951 0.028559 0.0412485 0.0213763 0.532545 0.00251827 0.202068 0.198979 0.14945 2.72343 -0.312623 0.836137 -0.551883 0.499958 -4.60351 1.16364 -1.42791 0.162184 -0.973476 -76.4411 0.572414 -25.3125 1.31711 -15.7655 0.89531 0.0710563 0.339788 0.0229244 0.341679 0.0258116 0.140607 17.4826 0.0548585 6.35537 0.0193966 4.27916 0.0306624 2.46855 -90.7641 6.84152 -28.6799 2.29614 12.1002 2.19157 -8.50955 -124.454 20.4189 -39.5958 6.48452 2.34054 6.82153 -11.9609 9.9687 71.0685 0.00498212 0.0141952 -0.0620399 -0.122202 1.05424 -0.497123 0.0777711 0.00835506 0.0307799 0.0401358 0.0225995 0.578722 0.00245683 0.21679 0.193566 0.157528 2.71303 -0.303847 0.834671 -0.53644 0.499156 -4.43368 1.13219 -1.3742 0.158326 -0.937954 -74.1722 0.55688 -24.5606 1.28135 -15.2983 0.945127 0.0691168 0.355282 0.0222988 0.332462 0.0251071 0.145036 18.3074 0.0535175 6.61591 0.018919 4.16275 0.0298745 2.54585 -89.6939 6.64944 -28.3671 2.23169 11.7616 2.13002 -8.43456 -120.249 19.8673 -38.2454 6.3096 2.28708 6.63721 -11.5445 10.3096 73.2658 0.301053 -0.102115 1.50201 1.32643 0.376443 -1.54357 5.42041 0.199515 1.7454 0.172151 1.09785 -4.39296 0.00228699 -1.56535 -0.0308078 -0.852055 -57.0748 2.64104 -19.4479 1.8078 -10.9123 50.6708 -3.88169 16.1539 -0.978551 9.66315 -25.8855 -0.0948731 -8.83261 0.259019 -5.4562 73.2955 1.86975 23.946 0.569049 1.66542 0.605468 7.62827 -140.404 0.0111117 -48.9546 0.00422504 -0.697897 -0.0373415 -17.7565 1625.65 -46.4895 552.353 -16.285 -30.4309 -16.6545 189.83 1452.71 -65.794 471.89 -27.5668 -12.5692 -24.0212 149.278 881.289 2075.59 0.29031 -0.105023 1.46569 1.28467 0.375281 -1.50377 5.24888 0.193947 1.68985 0.167299 1.06307 -4.39318 0.00212776 -1.56267 -0.0300722 -0.852891 -55.5972 2.56751 -18.9441 1.75722 -10.6317 49.174 -3.7763 15.6749 -0.952802 9.37606 -25.4865 -0.0922977 -8.69405 0.251392 -5.36882 71.0748 1.81759 23.2187 0.553159 1.61856 0.588564 7.3952 -139.106 0.0087664 -48.4629 0.00341451 -0.681067 -0.037004 -17.5533 1582.64 -45.1943 537.736 -15.8314 -29.578 -16.1907 184.806 1410.74 -64.0114 458.233 -26.8179 -12.2463 -23.3698 144.943 855.183 2008.43 0.0378351 0.0637374 0.0860542 -0.691441 -0.0202752 0.628118 0.673789 0.0777927 0.250166 0.128296 0.14408 2.73705 -0.00538561 0.942817 0.25407 0.546118 -3.44967 -0.661553 -1.34022 -0.925817 -0.714934 -28.3525 -1.91028 -9.9298 -1.02792 -6.20223 1.45812 3.21492 0.327528 3.40448 0.117752 8.91119 0.698677 3.19894 0.239973 1.14987 0.256806 1.22469 86.9265 -0.113088 29.6466 -0.0432016 5.37039 -0.045335 10.3284 104.768 13.7272 38.826 5.08087 19.1127 4.39165 15.6066 -873.048 -44.0549 -302.299 -17.5618 -25.1115 -16.0305 -108.706 104.505 513.007 0.0389766 0.0672342 0.0784955 -0.666729 -0.0279174 0.612838 0.674147 0.0756988 0.24959 0.124827 0.143948 2.77111 -0.00523283 0.953426 0.246996 0.55309 -3.24785 -0.642064 -1.26748 -0.898838 -0.673494 -27.4451 -1.85454 -9.61326 -0.997417 -6.00471 1.6848 3.12434 0.408758 3.30896 0.169204 8.82958 0.679849 3.16552 0.233505 1.11875 0.24987 1.20923 86.8128 -0.10988 29.5922 -0.0419767 5.22086 -0.0440491 10.2993 99.6844 13.3231 37.0193 4.93164 18.556 4.26214 14.9278 -846.195 -42.7739 -293.018 -17.0517 -24.372 -15.5644 -105.381 103.045 507.088 0.134321 0.120609 0.875938 -0.398138 -0.268171 -0.49117 2.27881 0.0411607 0.799561 0.0176052 0.543502 5.28095 0.137339 2.0024 0.18079 1.40067 -36.992 -0.511578 -12.648 -0.662868 -7.17615 -13.596 0.0197104 -3.96546 0.330982 -2.27086 19.5691 -0.986694 6.66379 -0.825555 4.13895 28.905 0.353789 9.98192 0.125298 0.166086 0.127116 3.55459 171.883 2.98281 62.5565 1.04155 3.94165 1.07039 24.3728 1173.08 12.0352 397.955 4.49167 16.1161 3.91445 137.329 -348.964 -0.793898 -106.903 -0.0393363 4.56391 -0.503318 -29.6298 325.647 1444.94 0.133175 0.123723 0.845951 -0.382288 -0.271577 -0.474101 2.23812 0.040059 0.784935 0.0171661 0.533039 5.27574 0.133655 1.99418 0.175976 1.39046 -35.8574 -0.497304 -12.2611 -0.644196 -6.95496 -13.1408 0.0200215 -3.82889 0.322839 -2.19167 19.4244 -0.959731 6.61202 -0.802651 4.10451 28.2996 0.344317 9.77088 0.121942 0.161907 0.123712 3.4782 170.204 2.90279 61.856 1.0136 3.8367 1.04167 24.045 1138.49 11.7004 386.237 4.36701 15.6644 3.80552 133.295 -338.022 -0.757906 -103.507 -0.0331989 4.45438 -0.484954 -28.6583 318.324 1415.62 -10 0.0388123 -0.00473178 0.244799 -0.0225063 0.320852 -0.314187 0.688719 0.100147 0.265887 0.0219827 0.0986795 -0.201412 0.0780535 -0.0625297 -0.229055 -0.190521 -9.18636 0.492814 -2.87575 0.454163 -1.80702 -0.864761 -0.65468 -1.31214 -0.614831 -0.890946 -23.1233 -1.67709 -8.42468 -0.91563 -4.97001 9.16149 0.896676 3.37865 0.31971 0.205202 0.313723 1.34847 -6.49277 1.68472 -2.06568 0.55588 -4.94866 0.51505 -0.619723 258.589 -8.45202 82.8315 -2.44364 -7.65691 -2.63433 25.3993 -24.9655 -12.6848 -28.0794 -3.87326 -11.9388 -4.3968 -22.8702 108.314 305.641 0.0378524 -0.00432976 0.237807 -0.021643 0.311544 -0.30539 0.670698 0.097386 0.258879 0.0213793 0.0961561 -0.189991 0.0759019 -0.0588473 -0.222728 -0.184085 -8.92839 0.479253 -2.7949 0.441672 -1.75625 -0.836229 -0.636569 -1.27435 -0.597808 -0.865403 -22.4687 -1.63078 -8.18668 -0.890329 -4.82954 8.91738 0.871952 3.28833 0.310895 0.199567 0.305073 1.31223 -6.18696 1.63828 -1.96641 0.540558 -4.81197 0.500855 -0.588496 251.368 -8.21951 80.5175 -2.37646 -7.4464 -2.56188 24.6889 -24.1866 -12.3339 -27.2741 -3.7661 -11.6082 -4.27518 -22.2286 105.402 297.666 -0.401036 0.385986 -1.26402 -1.76265 -1.14681 1.16179 -7.12858 -0.538102 -2.34984 -0.328155 -1.47017 16.3359 0.295945 5.77342 0.125799 3.43281 50.7644 -4.65843 16.7907 -2.77102 8.93186 -66.9361 -4.83886 -19.9434 -3.78506 -13.2062 77.4083 1.12492 26.7588 0.823455 16.8677 -95.2188 -4.96502 -31.5953 -1.81372 -3.16652 -1.7406 -10.3425 516.087 6.38221 179.05 2.33075 2.83908 2.24765 64.3598 -1526.97 88.2456 -506.683 27.193 51.0794 28.36 -167.131 -1908.2 -108.189 -593.648 -31.1957 -83.9584 -31.179 -167.544 -1131.1 -1840.31 -0.385332 0.386082 -1.23926 -1.70399 -1.13228 1.13533 -6.89003 -0.522961 -2.27094 -0.318742 -1.42106 16.1098 0.287952 5.68912 0.122567 3.38325 49.563 -4.52717 16.3939 -2.69237 8.7263 -64.8938 -4.69993 -19.3276 -3.67658 -12.8011 75.8426 1.09565 26.2109 0.801955 16.5167 -92.2139 -4.82538 -30.5967 -1.76274 -3.07593 -1.69162 -10.0141 506.543 6.20973 175.677 2.26763 2.76575 2.18681 63.1082 -1488.76 85.7568 -494.012 26.4249 49.6267 27.5598 -162.958 -1851.74 -105.098 -575.991 -30.2984 -81.5633 -30.2825 -162.489 -1096.48 -1771.23 -0.395345 0.842342 -0.515006 -4.01016 -2.35653 2.03086 -7.10061 -0.609695 -2.37425 -0.423324 -1.55368 36.7872 0.268539 12.0474 0.112619 7.17639 18.5428 -5.21422 6.11192 -4.0296 3.97261 -153.772 -4.74007 -54.0962 -7.38972 -34.4029 171.286 9.26043 52.7833 5.41023 29.9303 -96.3395 -5.68151 -32.1915 -1.91997 -3.95767 -1.92656 -10.7797 1195.34 5.92254 393.884 1.91994 2.64813 1.93766 128.31 -495.377 89.4745 -164.035 31.7055 69.5829 30.6318 -53.9425 -4429.02 -106.6 -1532.46 -43.219 -159.299 -42.6693 -548.872 -1163.99 -237.932 -0.367737 0.859334 -0.533778 -3.86514 -2.35909 1.99305 -6.75417 -0.592356 -2.25851 -0.411223 -1.48041 36.6459 0.261487 12.0063 0.110015 7.15359 18.6184 -5.06182 6.13945 -3.91335 3.9845 -148.892 -4.60353 -52.3913 -7.18005 -33.3264 169.025 9.01478 52.1488 5.26719 29.5982 -92.3246 -5.52011 -30.8505 -1.86552 -3.84469 -1.87187 -10.331 1181.33 5.76688 389.343 1.86949 2.58598 1.88679 126.88 -492.163 86.8539 -163.001 30.7787 67.5727 29.7353 -53.6235 -4295.02 -103.553 -1486.25 -41.9917 -154.798 -41.458 -532.421 -1119.64 -160.354 -0.126549 -0.0989796 -0.789851 0.223273 -0.173866 0.684669 -2.11633 0.016728 -0.741082 -0.076905 -0.457307 -4.27205 -0.00359797 -1.65302 -0.301744 -1.08615 34.2625 0.950691 11.3232 0.441387 6.60356 8.08318 -0.162516 2.40781 -0.646539 1.46859 11.9027 0.411787 3.27298 0.224892 2.03919 -26.5192 0.134856 -9.14153 0.0520452 -0.669757 0.0474423 -3.25184 -137.861 -0.0831273 -50.8898 -0.0262393 -6.53923 -0.0933165 -20.3235 -1115.13 -21.4957 -370.005 -7.31559 -10.7747 -6.92512 -121.991 219.733 -2.40658 68.2956 -0.871556 -11.2121 -0.299092 19.3915 -295.313 -1275.72 -0.123766 -0.0980691 -0.76623 0.215579 -0.166159 0.664787 -2.06387 0.0162634 -0.722615 -0.0748025 -0.445885 -4.19331 -0.00350369 -1.62047 -0.293471 -1.06404 33.2776 0.924379 10.9976 0.429085 6.41338 7.8324 -0.15824 2.33202 -0.628903 1.42234 11.4743 0.400347 3.14916 0.21852 1.96263 -25.8371 0.131109 -8.90587 0.0506011 -0.65144 0.0461254 -3.16766 -134.898 -0.0809411 -49.7665 -0.0255505 -6.35994 -0.0907793 -19.8566 -1083.51 -20.9009 -359.511 -7.11313 -10.4748 -6.73347 -118.53 213.168 -2.34393 66.242 -0.848867 -10.9065 -0.292094 18.7989 -287.58 -1243.26 -0.0029561 -0.00804809 0.0104352 0.0403515 -0.205408 0.0887267 -0.0523084 -0.00712334 -0.0171847 0.00958908 -0.00984509 -0.360109 0.0190597 -0.133323 0.121451 -0.0860864 -0.446323 0.425876 -0.267727 0.227554 -0.249775 1.44769 -0.61982 0.474505 -0.921096 0.301749 14.5066 0.0381309 4.59412 0.0861122 2.64492 -0.676034 -0.0606962 -0.223331 -0.0203109 0.0810982 -0.0202095 -0.0731215 -11.7898 0.410715 -4.2178 0.139308 2.61623 0.157527 -1.59563 14.056 -8.83934 7.16988 -2.47641 -4.70852 -2.8157 3.97998 39.1165 -10.9929 12.9052 -4.04513 -16.4872 -3.85274 4.2186 -7.71642 -51.3289 -0.00334211 -0.00901156 0.0112914 0.0382525 -0.197826 0.0856536 -0.0548465 -0.00692951 -0.0180398 0.0093177 -0.0103755 -0.375769 0.0185342 -0.138187 0.118097 -0.0888466 -0.457848 0.414075 -0.26835 0.221176 -0.247748 1.39006 -0.603075 0.455498 -0.896004 0.289859 14.0396 0.0368543 4.44502 0.0835275 2.55845 -0.691282 -0.0590446 -0.228487 -0.0197583 0.0788027 -0.0196596 -0.0748888 -12.0171 0.399391 -4.28584 0.135467 2.54398 0.153185 -1.61322 14.1649 -8.59439 7.13896 -2.40766 -4.57654 -2.73764 3.92665 37.7197 -10.696 12.443 -3.93578 -16.038 -3.74863 4.06662 -7.79218 -51.7685 -0.468243 0.535146 -1.26869 -2.00812 -1.17498 0.938407 -8.30359 -0.486953 -2.9527 -0.334985 -1.84304 23.213 0.358631 8.09047 0.149036 4.97898 47.5121 -3.38115 14.5019 -2.04768 7.52939 -75.5504 1.23103 -26.7136 -2.85468 -17.4533 84.5194 2.41502 28.9537 0.474643 18.4275 -110.628 -4.45451 -38.5776 -1.63232 -3.10056 -1.59019 -14.0201 752.441 7.83816 258.539 2.73831 3.40412 2.67475 91.355 -1332.71 58.263 -420.199 16.6847 34.4869 18.0999 -124.55 -2133.6 17.0469 -740.548 8.92889 -62.3882 5.7448 -266.687 -1310.7 -2019.2 -0.450622 0.531979 -1.24383 -1.94287 -1.16185 0.918009 -8.03316 -0.473429 -2.85742 -0.32564 -1.78382 22.8241 0.348878 7.95124 0.145128 4.8922 46.3934 -3.28618 14.1661 -1.98983 7.3609 -73.2848 1.19884 -25.9162 -2.77394 -16.9354 82.8832 2.34898 28.3873 0.462559 18.0593 -107.213 -4.33083 -37.3918 -1.58704 -3.01412 -1.54606 -13.5925 737.134 7.62498 253.227 2.66381 3.31463 2.60199 89.4438 -1299.58 56.6235 -409.824 16.214 33.5096 17.5897 -121.522 -2071.4 16.6094 -719.006 8.6938 -60.6307 5.59724 -258.959 -1271.34 -1944.05 0.00562271 0.00459492 0.0425556 -0.0761457 0.0262603 -0.0191378 0.100432 0.0409344 0.0400867 -0.0428712 0.0137868 0.208937 0.0830748 0.0885561 -0.310026 0.0214312 -1.61884 -0.0845896 -0.534472 0.125652 -0.323069 -2.7131 -0.0844333 -0.982852 -0.582423 -0.644353 -1.89741 -3.12243 -0.614375 -1.947 -0.497702 1.33095 0.360798 0.502171 0.129818 -0.375051 0.126753 0.205253 6.89792 1.80106 2.71028 0.596814 -6.71577 0.58982 1.17961 46.3305 1.71128 15.3722 0.559398 -2.32861 0.610938 5.03829 -72.62 -1.63211 -25.6266 -0.993796 -10.5508 -0.609412 -9.49164 15.6364 64.0591 0.00583135 0.00536067 0.0406173 -0.0733485 0.0240426 -0.0181627 0.100883 0.0398327 0.0400609 -0.0416974 0.0140553 0.222568 0.0808291 0.0925968 -0.3016 0.0247243 -1.55997 -0.0822048 -0.514961 0.122317 -0.311226 -2.62648 -0.0820778 -0.951839 -0.566558 -0.624253 -1.79078 -3.03749 -0.579309 -1.894 -0.473136 1.32276 0.351087 0.497883 0.126323 -0.364782 0.12334 0.202816 7.1291 1.75237 2.77641 0.580682 -6.53325 0.573876 1.19431 44.7882 1.66314 14.8596 0.543638 -2.26685 0.593797 4.86939 -70.418 -1.58668 -24.8539 -0.96647 -10.2634 -0.592491 -9.20823 15.4577 63.8131 -0.210224 -0.0191201 -1.2082 -0.627335 -0.34151 1.30598 -3.59861 -0.049822 -1.3492 -0.039408 -0.87605 -0.790348 -0.078753 -0.454567 -0.124367 -0.358731 49.0806 0.308859 14.812 0.728226 7.9346 -23.6223 1.15892 -8.42015 -0.151653 -5.30211 24.9581 -0.170448 7.80886 -0.136802 4.84984 -46.2449 -0.449644 -16.7353 -0.172205 -0.373516 -0.152473 -6.50873 -25.1601 -1.69956 -12.5049 -0.64756 -2.68244 -0.638622 -7.06529 -1494.77 -8.41192 -468.46 -2.27545 -17.683 -1.73846 -136.802 -667.589 18.8918 -233.067 7.35133 -5.31421 7.00647 -84.7324 -528.376 -1721.86 -0.203174 -0.0156092 -1.17731 -0.60723 -0.337022 1.27113 -3.48808 -0.0484174 -1.30815 -0.0382852 -0.849547 -0.704232 -0.0765172 -0.420486 -0.120848 -0.335837 47.7687 0.300489 14.4181 0.708247 7.72496 -22.9142 1.12724 -8.16885 -0.14688 -5.14429 24.4454 -0.165588 7.65236 -0.132651 4.75157 -44.8679 -0.436974 -16.2393 -0.167359 -0.362896 -0.148176 -6.31729 -23.0796 -1.65131 -11.6956 -0.629203 -2.60655 -0.62052 -6.71406 -1454.23 -8.18227 -455.784 -2.21376 -17.1966 -1.69164 -133.119 -648.042 18.3772 -226.256 7.15039 -5.15576 6.81519 -82.2651 -512.892 -1669.13 0.00798527 0.0147398 0.00885717 -0.124457 0.00719394 0.130177 0.14152 0.0715253 0.0357429 0.046241 0.00697222 0.631673 -0.0340161 0.24748 -0.161813 0.136402 -0.360829 -0.636209 -0.0627701 -0.532917 0.043836 -4.87855 -0.323605 -1.41973 0.509498 -0.862705 -0.44774 -3.22561 -1.2359 -1.66466 -1.24189 1.85622 0.624029 0.521173 0.228744 0.405227 0.218042 0.103627 19.9544 -0.702407 7.42846 -0.159785 -3.37197 -0.167512 2.98961 11.3574 13.5874 2.56302 4.28552 11.3912 4.55009 0.0603925 -143.702 -7.88821 -44.2308 -3.60215 8.86817 -2.32547 -11.7805 21.5708 110.601 0.00839211 0.0158426 0.00706239 -0.119545 0.00451834 0.127406 0.143033 0.0695455 0.0365828 0.0449767 0.00790303 0.645632 -0.0330263 0.251127 -0.157248 0.138949 -0.317759 -0.618142 -0.0499981 -0.517695 0.0492696 -4.71389 -0.313647 -1.3704 0.495902 -0.83264 -0.350853 -3.13522 -1.17297 -1.61792 -1.18999 1.85182 0.606755 0.52257 0.222411 0.394146 0.212011 0.106144 20.0565 -0.681959 7.44132 -0.155054 -3.27684 -0.162565 2.9799 10.3368 13.2015 2.2565 4.16374 11.0658 4.42096 -0.0199096 -139.127 -7.6497 -42.8039 -3.49449 8.63304 -2.25388 -11.3848 21.38 109.892 0.299459 -0.123035 1.40568 1.31128 0.610757 -1.49273 5.31331 0.191697 1.65925 0.154556 1.00356 -5.34109 -0.0437682 -1.8957 -0.159663 -1.21346 -53.0075 2.28654 -19.0269 1.60656 -10.805 49.8868 4.00269 15.7268 1.1989 9.6261 -42.9846 0.855289 -14.6606 0.1315 -8.97326 70.7892 1.73355 22.6429 0.595308 1.4939 0.565512 6.95314 -172.695 -0.946033 -60.0807 -0.331364 -3.5208 -0.346444 -21.5677 1498.37 -41.7469 526.579 -14.804 -27.5651 -14.6515 193.906 1424.26 82.1231 458.31 27.5086 27.6534 26.4432 141.466 838.582 2025.69 0.289083 -0.12469 1.37124 1.27053 0.602123 -1.45379 5.14775 0.186372 1.60713 0.150186 0.972034 -5.30203 -0.0425686 -1.87957 -0.155417 -1.20173 -51.625 2.22307 -18.5288 1.56168 -10.5236 48.4216 3.89092 15.2633 1.16487 9.34249 -42.0854 0.831195 -14.352 0.127017 -8.78351 68.6661 1.68539 21.9613 0.57877 1.45174 0.549802 6.74218 -170.253 -0.920102 -59.1987 -0.322279 -3.42708 -0.336942 -21.2321 1458.5 -40.5881 512.545 -14.3931 -26.7942 -14.2448 188.723 1383.24 79.8315 445.09 26.7409 26.872 25.705 137.37 813.919 1961.08 -0.0666992 -0.0477184 -0.5778 -0.425462 0.646984 0.588881 -1.17419 -0.29798 -0.430928 -0.169191 -0.24386 -1.96051 0.192218 -0.824732 -0.0580183 -0.533234 23.8187 -2.27936 7.54461 -0.551209 4.80572 -16.2812 4.54384 -6.44446 0.310541 -3.98178 -42.7798 -6.93061 -15.3348 -3.83399 -9.26577 -15.5656 -2.66493 -5.55276 -1.01759 -1.53724 -0.973596 -2.09186 -61.2216 4.01725 -24.0147 1.23273 -1.23816 1.29203 -10.4634 -735.616 45.3607 -237.411 14.7552 9.60718 15.2922 -73.978 -467.915 81.9615 -176.399 39.3936 1.97164 30.2712 -73.8616 -183.602 -666.483 -0.0632661 -0.0426435 -0.565481 -0.410244 0.623131 0.574648 -1.12763 -0.289656 -0.414273 -0.164399 -0.234223 -1.82754 0.18694 -0.775594 -0.0563251 -0.502639 23.2348 -2.21575 7.36102 -0.535405 4.68812 -15.7644 4.42016 -6.24363 0.303623 -3.85776 -41.3983 -6.73733 -14.8442 -3.72684 -8.96945 -15.0101 -2.59049 -5.35717 -0.989183 -1.49373 -0.946399 -2.01976 -57.877 3.90694 -22.7984 1.1989 -1.20206 1.25656 -9.98887 -716.801 44.0945 -231.357 14.3433 9.33005 14.8654 -72.1045 -453.692 79.7331 -171.085 38.3179 1.9493 29.4478 -71.668 -177.415 -641.854 0.0994432 0.13293 0.547872 -0.923052 -0.302832 0.126747 1.72255 -0.0392785 0.519423 0.0291235 0.288364 5.60244 0.0916249 2.01889 0.15425 1.21718 -23.9116 -0.87655 -8.01155 -0.615103 -4.73505 -35.2659 -0.0192705 -11.1936 -0.479532 -7.36092 20.4325 0.708975 6.62034 -0.231669 3.7989 22.2856 -0.302051 6.98277 -0.127769 0.296761 -0.125493 2.04574 175.763 1.96366 61.7713 0.560518 3.27389 0.65829 22.6965 784.214 21.1739 262.883 6.58602 15.2241 6.91577 88.8104 -1011.53 -10.9251 -327.763 0.900016 -16.4015 -2.1386 -102.775 256.021 1167.62 0.0991234 0.135155 0.526404 -0.891927 -0.303922 0.126771 1.69568 -0.0380837 0.512063 0.0284433 0.284651 5.57 0.0891892 2.00392 0.150083 1.20807 -23.1101 -0.85112 -7.74292 -0.597068 -4.57557 -34.1805 -0.0154728 -10.8471 -0.463956 -7.13434 20.1824 0.689646 6.5426 -0.224718 3.75728 21.8468 -0.29277 6.84953 -0.123886 0.289623 -0.121673 2.00959 173.445 1.91139 60.9111 0.54568 3.18539 0.640754 22.352 759.412 20.562 254.568 6.39542 14.7804 6.71616 86.0013 -981.391 -10.5587 -317.971 0.898701 -15.9024 -2.05644 -99.6864 250.457 1144.28 -0.00310533 -0.0083868 0.0396477 0.091375 -0.727101 0.332565 -0.0545246 -0.00809807 -0.0148213 0.00579453 -0.00912572 -0.381763 -0.0168799 -0.11065 0.0651855 -0.0650224 -1.77772 0.327202 -0.655748 0.116165 -0.375857 3.28364 -0.43752 1.15522 -0.977614 0.729441 51.0413 1.24584 16.6906 1.17861 10.4002 -0.689087 -0.0669775 -0.202069 -0.0231938 0.0472574 -0.0228866 -0.0487928 -12.5273 -0.362993 -3.81974 -0.121071 1.39468 -0.125708 -1.03451 59.2636 -7.1907 21.1599 -2.25967 -2.49711 -2.40826 7.97655 88.7743 -7.4794 30.7118 -2.80224 -17.2286 -2.65783 10.9779 -7.66537 -52.682 -0.00378408 -0.0101416 0.0406021 0.087188 -0.703819 0.322261 -0.0593384 -0.0078765 -0.0165205 0.0056183 -0.0101441 -0.413884 -0.0164204 -0.121819 0.0633411 -0.0717764 -1.77403 0.318073 -0.652796 0.112797 -0.374592 3.16304 -0.425894 1.11332 -0.951108 0.703247 49.5209 1.21135 16.1926 1.14577 10.0907 -0.722295 -0.065145 -0.213918 -0.022559 0.0458184 -0.0222607 -0.0532666 -13.0977 -0.353112 -4.01977 -0.117775 1.35521 -0.122285 -1.10783 58.6332 -6.99007 20.9114 -2.19658 -2.42462 -2.34109 7.86853 85.7844 -7.28106 29.6839 -2.72764 -16.7617 -2.58714 10.6145 -7.88549 -54.1422 0.26935 -0.0851484 1.31775 1.12019 0.635509 -1.46396 4.85179 0.110743 1.48873 0.149673 0.878886 -3.65467 -0.0803037 -1.29011 -0.154999 -0.983732 -50.0643 0.939513 -17.3197 1.31227 -9.64147 42.7997 -1.77139 13.5476 -0.0307151 7.47804 -43.5415 -0.120749 -14.7247 -0.069071 -9.16275 65.6164 1.06164 20.7737 0.292989 1.45091 0.31993 6.20555 -116.72 -1.73415 -40.4398 -0.646282 -3.32423 -0.597614 -14.4759 1425.89 -14.6377 489.427 -5.44478 -21.5022 -5.76591 171.666 1227.12 -26.7535 396.756 -13.3823 4.59984 -10.9927 124.194 789.017 1881.42 0.260218 -0.086793 1.28496 1.08568 0.624409 -1.42552 4.70259 0.107644 1.4425 0.145473 0.851509 -3.63853 -0.0781549 -1.28276 -0.150802 -0.97357 -48.7507 0.913133 -16.8647 1.27558 -9.3897 41.5498 -1.72371 13.1506 -0.030741 7.25743 -42.56 -0.117447 -14.3918 -0.0674999 -8.95399 63.6676 1.03195 20.154 0.284773 1.41023 0.310965 6.01856 -115.296 -1.68772 -39.9232 -0.628933 -3.2342 -0.581607 -14.2765 1387.83 -14.2251 476.358 -5.29161 -20.8997 -5.60388 167.078 1191.94 -26.0382 385.365 -13.0212 4.45622 -10.6974 120.616 765.999 1822.61 0.0245704 0.04244 0.0591663 -0.426401 -0.142165 0.421267 0.437586 0.0829067 0.138965 0.0353198 0.073816 1.82168 0.00891706 0.515305 -0.0934199 0.276995 -2.37371 -0.568353 -0.662131 -0.340074 -0.304893 -17.4827 -1.92772 -6.66034 -0.598775 -4.18431 9.35995 -1.89791 4.05314 -1.33515 2.61402 5.78738 0.737905 1.87133 0.280477 0.325602 0.256843 0.582744 57.8468 0.187616 17.3696 0.0647841 -1.94596 0.0447128 4.46428 72.1104 11.7483 21.4299 3.73757 7.10773 4.25302 5.3729 -538.318 -42.5669 -197.436 -18.2084 -14.7637 -16.2053 -78.3682 67.8714 336.574 0.0253166 0.044693 0.0541535 -0.410981 -0.143501 0.410973 0.437861 0.080632 0.139269 0.0344236 0.0742969 1.8428 0.0086655 0.525017 -0.0907116 0.283766 -2.23865 -0.551775 -0.620699 -0.329932 -0.282439 -16.9194 -1.87211 -6.44871 -0.580903 -4.05157 9.27003 -1.84411 3.99757 -1.29699 2.57585 5.73475 0.71765 1.85558 0.272756 0.317295 0.249794 0.578756 57.7388 0.182323 17.3892 0.0629563 -1.88953 0.0434527 4.50933 68.6892 11.4058 20.3619 3.62827 6.89603 4.12932 5.06613 -521.684 -41.3406 -191.376 -17.6848 -14.327 -15.7389 -75.9885 66.9267 332.653 0.139606 0.125052 0.916068 -0.39851 -0.395902 -0.457806 2.36821 0.0118511 0.771294 -0.00233428 0.46827 5.47385 0.100559 1.86185 0.0355205 1.09449 -38.6889 -1.00535 -13.005 -1.1046 -7.26053 -13.6081 0.656478 -4.92767 0.394923 -3.43962 28.7996 -1.37509 8.69438 -1.29725 4.87027 30.0378 0.106573 9.86964 0.0428836 -0.00157979 0.0363437 3.20527 178.144 2.18883 60.2193 0.729048 0.804686 0.743747 20.7233 1226.92 22.5362 411.496 7.63598 25.5566 7.56097 138.939 -349.271 10.1127 -123.419 3.73336 5.65825 3.7236 -45.7276 338.402 1500.48 0.138351 0.128132 0.884909 -0.382582 -0.39599 -0.441591 2.32538 0.0115438 0.757529 -0.00223249 0.459903 5.46527 0.0978724 1.85806 0.0346451 1.09294 -37.5065 -0.977691 -12.6078 -1.07394 -7.03669 -13.1515 0.639545 -4.76463 0.385058 -3.32852 28.4098 -1.33759 8.58931 -1.26156 4.81707 29.404 0.103802 9.66243 0.0417613 -0.00121166 0.0354003 3.13861 176.336 2.13034 59.5955 0.70957 0.784762 0.723878 20.4988 1190.83 21.9167 399.399 7.42608 24.8489 7.35319 134.857 -338.301 9.85335 -119.569 3.63733 5.51925 3.62748 -44.3175 330.754 1469.78 -11 -0.299863 0.0978026 -1.50632 -1.31477 -0.355679 1.53779 -5.3089 0.138531 -1.70223 -0.0278067 -1.09295 4.27353 -0.0436378 1.71174 -0.0584929 1.07969 56.5773 1.22299 18.0462 -0.613666 9.78822 -50.6165 -0.862561 -18.8918 0.565925 -11.363 25.7789 1.40739 8.17801 0.536903 5.13687 -70.5663 1.16076 -22.9465 0.432344 -0.325773 0.414359 -7.25893 138.973 -0.920696 52.5478 -0.267177 -1.22498 -0.31158 21.7572 -1593.08 -27.8652 -516.59 -7.0484 6.17463 -8.20041 -162.574 -1462.25 -20.8949 -528.273 -4.49425 5.35293 -5.61603 -203.926 -833.971 -2136.45 -0.289748 0.0995817 -1.46864 -1.27448 -0.353337 1.49742 -5.14607 0.134754 -1.6498 -0.0269843 -1.05948 4.2523 -0.0423883 1.69677 -0.0567991 1.06933 55.0887 1.18991 17.5725 -0.595993 9.53296 -49.1425 -0.838078 -18.3444 0.551182 -11.0337 25.3369 1.3689 8.04255 0.52257 5.04942 -68.4741 1.12914 -22.2649 0.420551 -0.316294 0.403062 -7.04238 137.226 -0.894311 51.7947 -0.259466 -1.18946 -0.302646 21.3897 -1550.48 -27.1088 -502.791 -6.85829 5.99042 -7.97834 -158.241 -1420.4 -20.3052 -513.193 -4.36595 5.22208 -5.45657 -198.127 -809.671 -2069.88 0.0117425 0.00840597 0.103422 0.0818947 -0.108552 -0.112088 0.208075 0.271191 0.05659 -0.023833 0.0384082 0.346257 -0.405572 0.150974 -0.452836 0.116865 -4.15136 2.01245 -1.40385 0.0799357 -0.944518 3.10858 -12.0273 1.3129 -5.48368 0.995655 7.28136 -10.4568 2.54719 -6.87705 1.58321 2.7764 2.42217 0.814294 0.832452 -0.205409 0.831849 0.192878 10.8399 -8.51856 4.36298 -2.57997 -9.51102 -2.65254 1.94495 124.849 -39.9107 42.0441 -12.486 -1.23815 -13.0936 14.2624 88.6058 -227.936 34.9182 -75.5675 -103.711 -74.3563 15.3721 32.9634 118.822 0.0111382 0.00751592 0.10118 0.079029 -0.10449 -0.109329 0.19982 0.263656 0.0541855 -0.0231909 0.0368359 0.32285 -0.394336 0.142176 -0.440292 0.110848 -4.04878 1.95651 -1.36911 0.0776092 -0.920886 3.01106 -11.694 1.27268 -5.33181 0.96568 7.04408 -10.1669 2.46474 -6.6864 1.5322 2.67726 2.35488 0.784267 0.809324 -0.199881 0.808736 0.185006 10.2492 -8.28258 4.14509 -2.50851 -9.24757 -2.57907 1.85857 121.638 -38.8013 40.9621 -12.1389 -1.20162 -12.7297 13.8949 85.9335 -221.62 33.8772 -73.4736 -100.838 -72.296 14.921 31.8518 114.43 0.187981 0.122895 1.35558 -0.000772135 -1.37745 -0.595536 3.43113 -0.147529 1.12074 -0.133267 0.702664 5.40547 -0.186684 1.87285 -0.225824 1.18388 -47.963 -1.24995 -16.3302 -0.75872 -9.19737 0.0513329 -1.54671 0.164714 -0.842271 -0.020269 99.6913 3.51795 33.1947 2.22879 20.244 46.8046 -1.26729 15.3986 -0.429643 -1.1535 -0.426877 4.99559 176.05 -4.00903 60.2274 -1.32931 -4.84026 -1.33934 21.0705 1273.98 29.5233 431.065 10.3118 18.0356 9.92539 147.964 2.25795 -29.7084 3.59036 -10.2739 -16.1702 -10.0915 3.0707 567.03 2051.27 0.18678 0.128879 1.31093 0.00756515 -1.35548 -0.575173 3.37317 -0.143339 1.10206 -0.129502 0.690704 5.45945 -0.181526 1.88895 -0.219553 1.19199 -46.5184 -1.21348 -15.8392 -0.736546 -8.91831 0.209737 -1.50283 0.213658 -0.817413 0.0124752 97.5346 3.4236 32.4771 2.16904 19.8048 45.8512 -1.23122 15.0865 -0.417439 -1.12086 -0.414733 4.89537 175.594 -3.89825 60.0339 -1.29259 -4.70583 -1.30233 20.9795 1236.81 28.6758 418.499 10.016 17.5174 9.6404 143.657 5.26717 -28.8654 4.51928 -9.98239 -15.693 -9.80516 3.33141 554.497 2011.9 -0.239029 0.590953 -0.332484 -4.52964 -5.26743 3.62708 -3.93501 -0.240168 -1.20556 -0.436589 -0.783543 25.7631 0.166437 8.87322 -0.152529 5.48454 14.8142 -6.32172 3.68704 -4.74112 0.668057 -164.006 -3.7821 -56.4544 0.0276836 -36.5981 363.102 -3.28226 119.565 -0.434556 73.0823 -49.0486 -2.0142 -15.4713 -0.689009 -3.69599 -0.655708 -4.56896 834.132 3.61071 284.282 1.23995 -2.92514 1.38298 98.9704 -486.405 136.811 -135.169 49.1172 102.361 44.8602 -27.3557 -4458.5 -79.5467 -1523.58 -28.2246 -9.88067 -27.2031 -532.461 -544.749 6.74852 -0.21904 0.609119 -0.358134 -4.37562 -5.17732 3.54597 -3.71463 -0.233483 -1.13497 -0.424199 -0.739399 25.7929 0.161941 8.87555 -0.147396 5.48188 15.1613 -6.14562 3.83808 -4.60793 0.802277 -158.955 -3.6739 -54.7198 0.0306098 -35.4799 354.984 -3.19016 116.904 -0.419355 71.4516 -46.7618 -1.95814 -14.7328 -0.669841 -3.59114 -0.637463 -4.33873 827.029 3.51315 281.748 1.20641 -2.82457 1.34553 98.0137 -489.389 132.999 -136.926 47.7491 99.4852 43.6104 -28.4415 -4325.97 -77.2823 -1478.34 -27.4207 -9.54126 -26.4291 -516.681 -521.926 58.1765 -0.184489 -0.0215143 -1.00028 -0.478026 -0.588542 1.15291 -3.13574 0.0446648 -1.02888 -0.0482459 -0.616456 -0.908328 -0.0343094 -0.124368 -0.25755 0.0473413 41.6456 -0.194583 13.6176 -0.896727 7.64921 -17.2438 -1.30057 -5.58431 -0.968285 -3.37231 41.7179 0.454176 13.5634 0.0657565 8.48742 -39.9996 0.374215 -13.2012 0.124077 -0.437751 0.136035 -4.30181 -29.1735 -0.740838 -5.87971 -0.247656 -5.56243 -0.239474 0.650293 -1300.03 2.0265 -428.699 -0.0653245 16.2601 0.948951 -139.952 -466.776 -25.8176 -152.781 -7.11003 -19.1491 -7.74886 -49.0952 -453.616 -1522.96 -0.178714 -0.0191216 -0.974557 -0.463395 -0.575344 1.12223 -3.04362 0.0434413 -0.998616 -0.0469091 -0.598316 -0.844527 -0.0333641 -0.107986 -0.250449 0.0538372 40.5386 -0.189073 13.2559 -0.871911 7.44658 -16.7432 -1.26446 -5.42191 -0.941413 -3.27425 40.6774 0.442059 13.226 0.0642876 8.27552 -38.8501 0.363964 -12.8216 0.120678 -0.425629 0.132309 -4.17798 -27.5344 -0.720426 -5.43861 -0.240832 -5.40907 -0.232873 0.725854 -1265.09 1.96736 -417.183 -0.0647072 15.8096 0.92174 -136.196 -453.472 -25.1015 -148.423 -6.91228 -18.6181 -7.53364 -47.6925 -440.727 -1478.34 0.00403682 0.0071215 0.00747229 -0.0698761 -0.0077688 0.0702535 0.0740428 0.0813216 0.0391436 0.0657939 0.0283191 0.320603 0.111721 0.138405 0.0746167 0.100499 -0.269241 -1.32672 -0.163867 -1.14978 -0.0907668 -2.62206 -1.0341 -0.858422 -0.169236 -0.397837 0.593401 -1.58057 -0.14697 -1.59849 -0.0919636 0.997415 0.724077 0.461577 0.237806 0.586014 0.246813 0.23828 10.5176 2.41135 4.18781 0.78676 1.61224 0.809507 1.83794 7.4534 24.8199 3.87459 7.98196 21.5071 8.17315 2.15907 -73.9844 -19.69 -24.3859 -6.07883 -3.48596 -6.56385 -7.99048 11.882 60.8441 0.00442985 0.00814866 0.00620759 -0.0668883 -0.00958587 0.0688941 0.0764883 0.0791024 0.0395685 0.0640011 0.0284507 0.338171 0.108662 0.143407 0.0725863 0.10304 -0.242046 -1.29004 -0.152724 -1.11802 -0.0842039 -2.5299 -1.00552 -0.828117 -0.164342 -0.382844 0.649827 -1.53711 -0.118635 -1.55447 -0.0748035 1.00983 0.704318 0.462232 0.231317 0.570045 0.240077 0.236221 10.7976 2.34532 4.26266 0.765221 1.56837 0.787342 1.85092 6.87864 24.1338 3.64404 7.76135 20.9131 7.94722 2.05788 -71.5728 -19.1457 -23.5893 -5.91071 -3.38558 -6.38241 -7.72856 11.9096 61.2568 0.131529 0.144159 0.878941 -0.734504 -1.08072 0.0830195 2.33954 -0.1452 0.831547 -0.15157 0.536805 6.41737 -0.18811 2.30013 -0.278389 1.41014 -33.461 -2.14954 -11.3484 -1.5285 -6.21285 -26.1199 0.167367 -8.86414 0.580064 -5.76368 79.722 -5.09947 26.2185 -3.30968 15.6838 30.9618 -1.25118 10.7851 -0.400804 -1.29261 -0.404807 3.89375 210.443 -4.05543 73.6716 -1.32014 -5.94435 -1.31909 26.9019 957.883 43.038 323.575 15.1203 30.7097 14.712 110.816 -698.681 1.79528 -235.882 0.822117 8.92375 0.488204 -80.6462 363.502 1607.43 0.134207 0.155647 0.841546 -0.701912 -1.07748 0.0886626 2.331 -0.141134 0.827352 -0.147255 0.53336 6.57708 -0.182913 2.34916 -0.270429 1.43891 -32.2947 -2.08969 -10.954 -1.48585 -5.99108 -25.1855 0.163996 -8.54823 0.565745 -5.56188 78.5162 -4.95568 25.8264 -3.21595 15.4504 30.6048 -1.21612 10.654 -0.389552 -1.25575 -0.393449 3.84227 211.97 -3.94338 74.0887 -1.28364 -5.77427 -1.28264 26.9798 926.966 41.8411 313.145 14.7001 29.8541 14.3032 107.254 -675.7 1.76743 -228.138 0.806634 8.70693 0.481992 -78.008 357.888 1589.63 0.0385058 0.032409 0.29649 -0.537003 0.188374 -0.11034 0.664951 0.0398835 0.188614 -0.0080541 0.0571898 1.42538 0.241494 0.310326 -0.0202051 -0.00757729 -12.01 -0.414019 -3.81617 0.241703 -2.27076 -20.2186 1.25394 -6.71919 0.39428 -3.86942 -13.6276 -0.784927 -4.91849 -0.0735611 -3.37403 8.57004 0.346065 2.58052 0.120888 -0.0623719 0.0989089 0.67491 46.3361 5.20594 11.9104 1.81312 -0.422559 1.69944 1.59612 365.419 8.92712 118.406 3.22955 -4.19878 3.48315 37.423 -571.379 21.1083 -190.286 6.24449 5.32926 6.88166 -63.2228 98.0605 414.848 0.038551 0.0343147 0.28557 -0.519564 0.178366 -0.105769 0.655997 0.0387851 0.186574 -0.00780719 0.0575461 1.44609 0.234795 0.321866 -0.0195944 0.00479552 -11.6212 -0.40224 -3.69162 0.235274 -2.19642 -19.6083 1.21959 -6.51627 0.383795 -3.75212 -13.0745 -0.762934 -4.72346 -0.0711931 -3.24502 8.41323 0.336533 2.53615 0.117556 -0.0604414 0.096192 0.665424 46.3446 5.06153 12.0127 1.76283 -0.40976 1.65231 1.69707 354.134 8.67343 114.735 3.1378 -4.08802 3.38442 36.2543 -554.568 20.5311 -184.686 6.07419 5.19027 6.69362 -61.3613 96.0302 407.718 -0.240118 0.0736978 -1.09905 -0.912077 -0.877894 1.29609 -4.16137 0.110507 -1.38752 -0.056166 -0.878793 3.13944 -0.242062 1.09806 -0.0654552 0.722138 46.912 -0.148171 15.3698 -1.59619 8.55846 -35.8019 -4.38655 -11.2092 -1.97222 -6.84271 60.0221 0.0483312 20.9774 0.467318 13.1037 -54.1809 0.883458 -18.1136 0.381918 -0.589031 0.324687 -6.07351 98.9823 -5.01569 34.1005 -1.54045 -1.33143 -1.65052 12.1127 -1500.44 -0.641146 -494.832 2.28329 29.4975 0.364488 -161.305 -1055.07 -97.4479 -340.295 -29.0253 -47.194 -27.2471 -102.278 -627.32 -1573.21 -0.230982 0.0774296 -1.07418 -0.881079 -0.862771 1.26314 -4.02388 0.107501 -1.34162 -0.0544756 -0.849877 3.17255 -0.235141 1.10776 -0.0634937 0.726264 45.7243 -0.143065 14.9815 -1.55036 8.34425 -34.6921 -4.26028 -10.8586 -1.91442 -6.6285 58.6638 0.0472238 20.4982 0.454695 12.8022 -52.4817 0.85949 -17.5452 0.371498 -0.571515 0.315881 -5.8827 98.7378 -4.87226 33.9902 -1.49633 -1.29147 -1.60332 12.0566 -1461.1 -0.643582 -481.872 2.2126 28.6471 0.347721 -157.088 -1023.42 -94.6516 -330.046 -28.1865 -45.8218 -26.4594 -99.1622 -608.172 -1520.01 -0.00507742 -0.00867938 -0.0114868 0.093189 0.0123489 -0.0901326 -0.092977 0.00447945 -0.0438749 0.0453669 -0.0254052 -0.388836 -0.00869221 -0.136304 0.169902 -0.0694881 0.420556 -0.119022 0.230545 -0.623199 0.14856 3.53587 -1.1228 1.60705 -0.763108 1.09832 -0.908619 3.06948 0.0134229 0.755098 0.20172 -1.25159 0.0392709 -0.532419 0.000658759 0.401016 0.0101422 -0.253647 -12.7005 -0.18716 -4.3801 -0.0636755 3.64295 -0.0262758 -1.56061 -11.7692 2.23209 -5.6373 1.20575 11.7201 0.99381 -3.02381 100.859 -20.9583 41.828 -7.07017 -14.1873 -6.73748 19.4024 -14.9028 -74.8761 -0.00554248 -0.00990288 -0.00988555 0.0893145 0.0143966 -0.088318 -0.0957866 0.00434874 -0.0444644 0.0440846 -0.0257947 -0.409521 -0.00845496 -0.143035 0.165153 -0.0738829 0.384743 -0.115794 0.216033 -0.606093 0.139417 3.41338 -1.09205 1.55434 -0.742253 1.06292 -0.967279 2.98445 -0.0149806 0.733969 0.179237 -1.2648 0.0381241 -0.533717 0.00061959 0.389681 0.00984189 -0.252027 -13.0246 -0.182051 -4.48453 -0.0619374 3.54114 -0.0255721 -1.59293 -10.9882 2.17157 -5.32812 1.17283 11.3984 0.966737 -2.88815 97.5988 -20.3845 40.5137 -6.87661 -13.7997 -6.5531 18.8128 -14.9156 -75.2884 0.169587 0.144348 1.19679 -0.312586 -1.4244 -0.265148 3.00824 -0.0136325 0.975986 -0.0912218 0.536579 6.07734 -0.150572 2.24262 -0.213995 1.36364 -49.2305 0.746895 -17.3021 0.914735 -10.2884 -11.9644 -2.43175 -4.08649 -1.20756 -2.6185 94.4693 1.80013 30.6328 1.73934 17.956 39.9799 -0.0531792 13.1262 0.000629405 -0.707206 -0.0352916 4.26711 191.35 -3.11877 68.3869 -0.98751 -4.41529 -1.04404 25.8649 1519.36 -12.1842 525.493 -4.72319 -15.2437 -4.60355 188.085 -343.876 -50.4137 -117.188 -19.1092 -26.0793 -17.9531 -41.3047 472.178 1800.27 0.165931 0.142812 1.16122 -0.301675 -1.38884 -0.256441 2.93413 -0.0132083 0.952049 -0.0886257 0.523608 5.96063 -0.146371 2.19775 -0.208011 1.33625 -47.8171 0.726521 -16.8062 0.889751 -9.99322 -11.5898 -2.36297 -3.95865 -1.17301 -2.53696 91.9817 1.75113 29.8275 1.69179 17.4847 38.9541 -0.0512931 12.7901 0.0007564 -0.687003 -0.0341627 4.15821 187.132 -3.03176 66.8543 -0.959955 -4.29181 -1.01491 25.2697 1476.25 -11.8532 510.595 -4.59446 -14.8287 -4.47819 182.76 -333.524 -48.9899 -113.661 -18.5698 -25.3358 -17.446 -40.0637 459.823 1754.46 -0.00395984 -0.00311876 -0.0290282 0.0451471 -0.0196546 0.0169508 -0.0681505 -0.106156 -0.00508354 -0.192471 0.0101307 -0.12988 0.106121 -0.0774657 -0.0669833 -0.0130444 1.27069 0.276192 0.442768 0.656398 0.312892 1.72754 2.42093 0.193109 1.49283 0.10171 1.31588 -0.0821338 0.0360171 -0.255754 0.0338328 -0.879815 -0.91513 -0.142502 -0.337953 -1.65846 -0.321574 0.0671934 -4.05856 2.21004 -2.06557 0.725745 -1.39713 0.640279 -1.17056 -41.7151 -6.15064 -14.3563 -1.9543 -14.4594 -1.63845 -5.01551 49.5764 46.8339 9.26846 17.0718 28.9147 16.3007 -2.09578 -10.0967 -39.2061 -0.00384595 -0.00302302 -0.0282298 0.043899 -0.0191221 0.0164845 -0.0662223 -0.103202 -0.00493136 -0.187115 0.00985528 -0.126079 0.103168 -0.0752478 -0.0651192 -0.012644 1.23553 0.268508 0.430517 0.638134 0.304228 1.67963 2.35357 0.187788 1.4513 0.0989123 1.27975 -0.0798477 0.0351758 -0.248637 0.0329883 -0.855059 -0.889664 -0.138445 -0.328548 -1.61231 -0.312626 0.0653551 -3.94173 2.14855 -2.0068 0.705552 -1.35825 0.622464 -1.13756 -40.5589 -5.97952 -13.9584 -1.89993 -14.0571 -1.59287 -4.87646 48.1999 45.5308 9.01157 16.5968 28.1102 15.8471 -2.03711 -9.81335 -38.1013 -0.100536 -0.101017 -0.620315 0.458625 -0.211274 0.48998 -1.66651 0.00531412 -0.542473 -0.0290089 -0.324401 -4.37111 -0.0492117 -1.42218 -0.169326 -0.863562 27.419 -0.211181 9.26847 -0.392229 5.51887 16.5343 -1.22257 5.58628 -1.38428 3.44378 14.7589 -1.55911 3.8352 -1.2064 2.33837 -20.6775 0.0422313 -6.78731 0.0113192 -0.257856 0.0186228 -2.19515 -141.135 -1.06279 -46.3018 -0.339054 -3.68936 -0.328093 -14.9548 -909.757 3.91214 -306.214 1.23568 7.56142 1.5062 -104.029 447.493 -19.9551 150.642 -6.56102 -22.8725 -6.74061 51.1945 -227.94 -1069.03 -0.098941 -0.101286 -0.60008 0.443424 -0.200459 0.474727 -1.6303 0.00516535 -0.530766 -0.0282351 -0.317414 -4.3162 -0.0478644 -1.40485 -0.164735 -0.852901 26.594 -0.205538 8.9899 -0.381679 5.35285 16.0325 -1.18955 5.4169 -1.3468 3.33953 14.1768 -1.51641 3.67088 -1.17373 2.23858 -20.188 0.0410483 -6.62708 0.0110008 -0.250963 0.0181026 -2.14361 -138.653 -1.03369 -45.4952 -0.329774 -3.58931 -0.319115 -14.6992 -883.152 3.80822 -297.264 1.20292 7.35878 1.46596 -100.991 434.328 -19.4172 146.213 -6.38427 -22.2542 -6.5588 49.6904 -222.323 -1044.05 -0.00237604 -0.00635615 0.0292755 0.0689838 -0.538669 0.243903 -0.0457283 0.0393244 -0.0208315 0.0532357 -0.0134505 -0.285417 -0.00392853 -0.105514 0.0642717 -0.0616084 -1.12414 -0.64847 -0.340569 -0.610626 -0.216261 2.625 1.01212 0.869367 1.09765 0.575059 36.7711 0.432461 12.1093 0.304669 7.25662 -0.631668 0.354114 -0.261583 0.118922 0.479225 0.125409 -0.123102 -9.24749 -0.0858463 -3.30324 -0.0237683 1.36009 -0.0138083 -1.2474 32.1299 12.3825 10.1103 3.77622 11.6689 3.92417 3.12087 75.1593 19.7855 25.0348 7.21031 21.3032 7.18776 8.36255 -7.67523 -45.0813 -0.00293585 -0.00765103 0.0297837 0.0657549 -0.521437 0.236455 -0.050108 0.0382232 -0.0221529 0.0517408 -0.0142298 -0.308723 -0.00384481 -0.113003 0.0624688 -0.06616 -1.11811 -0.630745 -0.339611 -0.593956 -0.215548 2.52722 0.983749 0.836841 1.06705 0.553939 35.6755 0.420517 11.7481 0.296139 7.04017 -0.66513 0.344197 -0.271471 0.115593 0.465767 0.121898 -0.125504 -9.65365 -0.084001 -3.43267 -0.0232907 1.32194 -0.0136052 -1.28661 31.7175 12.044 9.99155 3.6731 11.3503 3.81696 3.08956 72.6009 19.2312 24.1808 7.00835 20.7092 6.9865 8.07619 -7.92253 -46.3749 0.0453372 0.0794228 0.0908451 -0.853828 0.748993 0.076265 0.808156 -0.085709 0.308729 -0.0988852 0.214956 3.41231 -0.0109015 1.23151 -0.104016 0.798207 -3.63006 -0.0890018 -1.0679 -0.0751488 -0.405662 -35.0089 3.33397 -12.964 2.2349 -9.06344 -48.6728 0.0303326 -16.4664 -1.05662 -10.0522 10.6916 -0.732706 3.91409 -0.229812 -0.838634 -0.240803 1.53797 108.39 -0.229037 38.146 -0.0719049 -2.15261 -0.0803196 14.0377 110.126 2.08806 33.8478 0.532342 1.81392 0.664946 9.28275 -1077.99 62.5393 -387.702 21.9716 40.9736 21.8145 -149 125.403 625.609 0.0468769 0.0839386 0.0817358 -0.823099 0.717347 0.0772594 0.81007 -0.0831543 0.30829 -0.0958917 0.213908 3.45804 -0.0105927 1.24424 -0.100943 0.804239 -3.39435 -0.0854704 -0.99323 -0.0719802 -0.367099 -33.8841 3.24201 -12.5518 2.17362 -8.77893 -46.9557 0.0298135 -15.8857 -1.02591 -9.69831 10.6066 -0.710837 3.87619 -0.222919 -0.813188 -0.233591 1.51894 108.316 -0.222549 38.0676 -0.0698678 -2.08896 -0.0780438 13.9762 104.305 2.00837 31.9858 0.510077 1.7414 0.639235 8.71703 -1044.75 60.8184 -375.804 21.3685 39.8542 21.2149 -144.466 123.765 618.876 0.00583746 0.0156567 -0.0219374 -0.0701479 0.384336 -0.168526 0.102459 0.0160569 0.0249838 -0.00700857 0.0108873 0.701918 0.0767407 0.18378 -0.0311532 0.0910371 0.952527 -0.107328 0.311227 0.248063 0.214839 -2.38721 -0.317423 -0.818806 0.396722 -0.571832 -27.6948 0.0811533 -9.18876 -0.0116332 -5.63468 1.31399 0.13586 0.361028 0.0496403 -0.0583629 0.0481154 0.0679484 23.0204 1.66 6.59353 0.585954 -0.66811 0.569863 1.4652 -30.4826 2.23831 -10.0337 0.505487 -5.3029 0.603686 -3.26234 -61.2009 -5.63532 -20.8455 -2.11115 6.60223 -1.98642 -7.25684 14.8844 99.6669 0.00658764 0.0175566 -0.0236189 -0.066404 0.370035 -0.162591 0.107351 0.0156268 0.0268708 -0.0068048 0.0121453 0.733108 0.0746749 0.195565 -0.0302777 0.0986723 0.974859 -0.10427 0.318867 0.241599 0.218748 -2.29095 -0.308513 -0.786017 0.386272 -0.549909 -26.8039 0.0790362 -8.89286 -0.0111239 -5.45368 1.34314 0.13222 0.372893 0.0483093 -0.0566645 0.0468264 0.0733659 23.4813 1.61531 6.77703 0.570175 -0.649329 0.554523 1.54663 -30.675 2.17449 -10.1018 0.49072 -5.16466 0.586289 -3.28766 -59.0017 -5.47733 -20.0991 -2.05209 6.42847 -1.93087 -6.99879 15.0278 100.545 -12 0.221846 -0.0665312 1.08077 0.873475 0.851154 -1.36629 3.93034 -0.220721 1.37558 -0.0174856 0.804356 -2.89413 -0.0256122 -0.913484 0.0762985 -0.727347 -40.5824 -2.38333 -13.1218 -0.329862 -7.32407 33.6372 2.1147 12.1547 0.117182 7.27891 -61.4199 0.148286 -20.503 -0.444986 -12.4814 52.2543 -1.90694 18.0148 -0.622911 -0.0963245 -0.63977 6.40788 -93.9767 -0.567812 -30.233 -0.142225 1.62201 -0.177205 -9.309 1142.6 48.2523 373.842 15.9927 10.0218 15.7001 119.947 971.829 43.5818 343.393 11.9592 5.94613 12.9634 128.088 617.624 1604.13 0.214959 -0.0665557 1.05256 0.847707 0.830767 -1.32944 3.81508 -0.214648 1.33535 -0.0170259 0.780782 -2.85443 -0.0249241 -0.901684 0.0741597 -0.715348 -39.4927 -2.31783 -12.7698 -0.321063 -7.12811 32.6768 2.05605 11.8084 0.113584 7.07148 -59.8366 0.144042 -19.9746 -0.432907 -12.1595 50.752 -1.85448 17.4975 -0.605776 -0.0938684 -0.62217 6.22428 -92.2507 -0.552545 -29.6882 -0.138439 1.57652 -0.172453 -9.14888 1111.63 46.9258 363.714 15.5531 9.75088 15.2686 116.701 944.39 42.3735 333.707 11.6273 5.77499 12.6037 124.482 600.045 1556.7 -0.00745288 -0.0067394 -0.0550754 0.113676 -0.031431 0.0171675 -0.134189 0.12695 -0.0348012 0.112254 -0.0263424 -0.290591 0.036271 -0.0466179 0.0764615 -0.058833 2.20063 -0.446478 0.762253 -0.422839 0.441759 4.31686 -2.06045 1.43601 -1.20894 0.789115 2.09462 -1.27423 0.568313 -0.767373 0.278565 -1.80006 1.12835 -0.513249 0.399027 0.995972 0.387089 -0.119312 -9.23638 0.759165 -2.0253 0.314005 1.60308 0.26876 0.0248913 -66.0812 8.72688 -22.616 2.92104 8.28146 2.79917 -7.93176 123.064 -38.1339 41.1344 -14.1921 -22.2136 -13.4356 13.8414 -21.4283 -82.9195 -0.00753973 -0.00724449 -0.052888 0.109897 -0.0294521 0.0163225 -0.133084 0.123415 -0.0347157 0.109121 -0.026146 -0.297072 0.0352512 -0.0501824 0.0743245 -0.0601255 2.12637 -0.434228 0.736696 -0.411228 0.426807 4.18523 -2.00361 1.39217 -1.17563 0.764742 1.9993 -1.23901 0.540111 -0.746176 0.263354 -1.77346 1.09694 -0.506855 0.387917 0.968172 0.376309 -0.118661 -9.28574 0.737821 -2.07119 0.305199 1.55827 0.26121 -0.00996774 -63.9835 8.4875 -21.9002 2.84092 8.05409 2.72241 -7.68217 119.425 -37.0821 39.9172 -13.8006 -21.6018 -13.065 13.4314 -21.0419 -81.7751 0.143857 0.110193 0.917407 -0.230697 -0.0826456 -0.621395 2.63397 -0.107827 0.832896 -0.0633219 0.489841 4.87979 -0.0934096 1.54807 -0.061331 0.85698 -32.4222 -1.85985 -10.9716 -1.08278 -5.97083 -8.76735 0.64691 -2.8798 0.118192 -1.77714 6.3127 0.250272 2.60575 0.184326 2.12211 35.9676 -0.923434 11.5841 -0.280766 -0.531484 -0.31411 3.59122 159.279 -1.99821 51.4089 -0.639588 -1.29399 -0.684149 16.0021 860.858 37.932 290.089 11.7342 22.2847 12.3483 98.8176 -251.762 11.5545 -83.1898 3.45845 1.2939 3.82129 -27.0448 435.966 1638.68 0.144724 0.118577 0.883021 -0.214257 -0.0994404 -0.599423 2.60561 -0.104685 0.824687 -0.0614376 0.485274 4.99242 -0.0907822 1.5878 -0.059524 0.882899 -31.3718 -1.80622 -10.6168 -1.05144 -5.77363 -8.33317 0.63131 -2.73603 0.117255 -1.68938 6.82784 0.245449 2.76423 0.180603 2.20229 35.3811 -0.89642 11.3998 -0.272519 -0.515561 -0.304934 3.53725 160.236 -1.94199 51.7749 -0.621585 -1.2558 -0.664909 16.1557 834.433 36.8459 281.192 11.3965 21.6448 11.9941 95.7928 -241.146 11.2786 -79.6671 3.37776 1.30255 3.73039 -25.8866 427.655 1614.22 0.126416 -0.182384 0.244403 1.89548 3.60738 -2.22352 2.09278 0.119004 0.726544 0.190918 0.590397 -7.95671 0.176808 -2.36145 0.0776513 -1.03198 -10.7319 0.0143551 -4.08293 -0.759486 -2.19114 68.6556 2.42528 27.0857 -0.564844 18.6764 -248.321 -0.177702 -78.2108 -1.99991 -45.9669 26.1351 0.998388 8.95758 0.300519 1.62117 0.346134 3.1476 -257.673 3.7869 -79.6773 1.24751 1.55943 1.36774 -22.3663 350.7 -0.0376674 128.004 -0.108162 16.8614 -0.602849 50.1945 1866.63 48.57 700.488 21.8351 -5.89445 18.3918 284.819 290.541 402.412 0.118598 -0.188498 0.248921 1.8338 3.52572 -2.16832 1.99889 0.115702 0.694433 0.185539 0.566827 -7.97665 0.171901 -2.37621 0.0752102 -1.05157 -10.6803 0.0133912 -4.05204 -0.739326 -2.18007 66.5916 2.35714 26.2813 -0.550459 18.1262 -242.085 -0.173313 -76.2594 -1.94579 -44.8236 25.1123 0.970689 8.60972 0.292178 1.57551 0.336536 3.02709 -255.709 3.68181 -79.1957 1.21289 1.50999 1.3298 -22.3227 346.331 -0.0243002 126.248 -0.100826 16.4135 -0.582146 49.4053 1812.06 47.2077 680.128 21.2246 -5.75352 17.8769 276.61 280.007 374.625 -0.292821 0.00984512 -1.78756 -1.2782 0.728542 1.56488 -4.9613 0.0208658 -1.71755 0.102856 -1.10592 0.557313 0.0669027 0.137589 0.243354 0.0492741 74.5142 -1.93757 24.224 -1.92572 13.6256 -46.0524 1.04629 -15.1533 0.209861 -8.76146 -51.2186 -1.95524 -16.0843 -0.469852 -8.82014 -63.2193 0.16845 -21.6271 0.0542692 0.831869 0.069857 -7.57984 19.4604 1.44361 5.45001 0.487583 5.25455 0.483935 1.07278 -2327.01 36.6938 -764.423 11.6105 35.7727 12.7491 -247.656 -1246.1 12.6416 -412.18 6.59471 -0.668021 5.28321 -135.2 -716.559 -2257.92 -0.279999 0.0217056 -1.7502 -1.23296 0.688634 1.52845 -4.78441 0.0203106 -1.65682 0.100116 -1.06736 0.803647 0.0650896 0.221108 0.236883 0.100395 72.7123 -1.88324 23.6407 -1.87151 13.3011 -44.605 1.02032 -14.6761 0.206069 -8.48401 -49.1079 -1.89921 -15.4074 -0.454692 -8.43608 -61.1376 0.163975 -20.9178 0.0528297 0.809744 0.0679898 -7.33311 24.569 1.40449 7.18317 0.474373 5.11481 0.47083 1.67213 -2268.2 35.6629 -745.138 11.2838 34.7627 12.3913 -241.431 -1208.58 12.3444 -399.76 6.43104 -0.614145 5.15505 -131.118 -693.944 -2177.01 0.0273493 0.0489072 0.0361105 -0.448445 0.0333906 0.451396 0.501839 0.0346328 0.160468 -0.0252526 0.0972806 2.2017 0.087653 0.686701 -0.1826 0.418833 -1.28075 -0.250566 -0.494363 0.372827 -0.313282 -16.8231 0.322731 -5.57978 0.887175 -3.30809 -2.13892 -0.277212 -0.38643 0.917151 -0.234783 6.76103 0.315724 2.19676 0.124115 -0.216823 0.114386 0.69634 72.2279 1.90078 23.0692 0.658245 -3.92018 0.638039 7.03816 35.2573 4.80776 13.0363 0.687048 -6.87102 0.889031 5.25406 -474.64 4.71549 -157.804 1.73579 14.7962 1.58219 -52.3099 80.5481 414.745 0.0300567 0.0559563 0.0278472 -0.428795 0.0185367 0.442912 0.518798 0.0337861 0.166357 -0.0244563 0.100851 2.32224 0.0853181 0.728262 -0.177446 0.443716 -1.10968 -0.242177 -0.435206 0.363737 -0.276747 -16.2228 0.315056 -5.38035 0.864473 -3.18932 -1.58097 -0.269359 -0.209057 0.892647 -0.127897 6.8486 0.307982 2.22795 0.121019 -0.209954 0.11156 0.708012 74.1485 1.85014 23.7388 0.640697 -3.80953 0.621039 7.28046 31.7493 4.64756 11.8264 0.659258 -6.7038 0.855252 4.82235 -458.999 4.60839 -152.6 1.69555 14.4212 1.5462 -50.5818 80.7648 417.656 -0.127705 -0.141845 -0.832612 0.7443 0.864612 -0.0436295 -2.27274 0.131105 -0.730693 0.123435 -0.4512 -6.31965 0.167083 -1.82083 0.155531 -1.00823 31.6883 1.7147 10.6617 1.13739 5.73579 26.4681 -1.43768 9.11295 -1.20986 5.59204 -63.8842 -0.990976 -21.0948 -0.994644 -12.3878 -30.083 1.12801 -9.80129 0.364164 1.04647 0.362095 -3.1072 -207.294 3.60005 -62.9402 1.18463 3.28312 1.15133 -16.7824 -907.052 -34.6239 -304.769 -12.6477 -23.1558 -12.0086 -103.178 707.992 -24.4657 241.359 -8.09485 -20.1521 -8.00694 84.0431 -353.216 -1568.71 -0.13058 -0.153627 -0.796269 0.711252 0.867614 -0.0504587 -2.26683 0.127419 -0.729507 0.119879 -0.450241 -6.48702 0.162454 -1.88453 0.150895 -1.0489 30.5662 1.66661 10.2845 1.10532 5.52615 25.5208 -1.3999 8.78915 -1.1785 5.39421 -63.122 -0.969801 -20.8464 -0.971792 -12.2466 -29.7571 1.09628 -9.69926 0.353899 1.01625 0.351889 -3.07784 -209.015 3.50031 -63.6844 1.1518 3.18502 1.11941 -17.1467 -877.439 -33.6546 -294.823 -12.2944 -22.5046 -11.6729 -99.8136 684.699 -23.8238 233.446 -7.88237 -19.6314 -7.79707 81.306 -347.944 -1552.35 0.0875151 0.0600066 0.749072 0.563892 -0.821779 -0.768009 1.49162 -0.11966 0.406834 0.0512734 0.230841 2.52817 0.114766 0.698112 0.303636 0.410992 -30.4599 -2.72518 -10.9353 0.113823 -6.90939 21.2141 7.2216 6.87424 5.63126 3.77674 59.678 -3.78158 18.7135 0.827241 11.0982 19.1408 -1.0163 5.62113 -0.289436 0.454227 -0.347199 1.36955 81.0168 2.48575 23.9128 0.910008 6.55427 0.760969 5.90857 927.976 56.6508 326.213 20.9678 -0.508781 18.8591 120.23 599.351 138.755 196.288 47.6223 108.338 46.0067 63.0033 218.536 872.385 0.0830943 0.0533627 0.732868 0.543811 -0.79045 -0.749228 1.43305 -0.116347 0.389789 0.0498039 0.22095 2.35071 0.1115 0.642915 0.295084 0.378015 -29.7055 -2.64958 -10.6623 0.110094 -6.73614 20.5403 7.01909 6.65507 5.47329 3.65482 57.7073 -3.67628 18.0892 0.803608 10.7269 18.4614 -0.988171 5.41551 -0.281434 0.441221 -0.337589 1.31483 76.4559 2.41502 22.4771 0.884134 6.36967 0.739261 5.48644 904.025 55.079 317.765 20.386 -0.483347 18.3359 117.098 581.088 134.865 190.296 46.2872 105.299 44.7166 61.0724 211.194 840.196 0.190035 -0.0612064 0.870123 0.7007 0.95082 -1.18017 3.29323 -0.175453 1.19332 -0.0433931 0.825229 -2.60598 0.102907 -0.554897 -0.110588 -0.0892548 -37.1416 -0.446745 -12.2266 0.913657 -6.76265 27.5025 2.83596 8.52038 0.94588 5.20679 -64.9632 0.328474 -21.6967 -0.432379 -12.8001 42.877 -1.46365 15.1621 -0.522035 -0.296972 -0.513171 5.58728 -82.1494 2.1164 -20.8551 0.594296 -2.33884 0.650231 -2.64749 1187.95 12.5294 393.011 3.03963 -15.8923 3.92261 128.963 810.469 64.3662 259.627 20.7502 25.0658 17.7138 76.6981 496.436 1235.76 0.182764 -0.0641793 0.850539 0.676665 0.931844 -1.14982 3.18406 -0.170612 1.15421 -0.0422729 0.798636 -2.63088 0.0999099 -0.572069 -0.107595 -0.106447 -36.2034 -0.435007 -11.9182 0.887149 -6.59386 26.6456 2.75377 8.25216 0.917311 5.04271 -63.4048 0.319076 -21.1767 -0.420646 -12.4946 41.5291 -1.42328 14.688 -0.507639 -0.289481 -0.499031 5.41405 -81.8929 2.05473 -20.9542 0.57686 -2.27551 0.631231 -2.80223 1156.86 12.1951 382.731 2.95996 -15.4276 3.81807 125.595 786.068 62.5092 251.774 20.1482 24.3229 17.1978 74.3466 481.255 1193.76 -0.003937 -0.0106427 0.0139583 0.0548797 -0.280971 0.122257 -0.0729339 0.0375938 -0.0178742 0.078871 -0.00942611 -0.474513 0.0271704 -0.124102 0.250631 -0.0854683 -0.539223 -0.687576 -0.18897 -1.0171 -0.19613 2.07611 1.33283 0.712884 0.660348 0.541819 19.661 0.0519186 6.40033 0.0958287 3.8761 -0.985407 0.333679 -0.271841 0.117075 0.699226 0.107761 -0.0517113 -15.4755 0.583136 -4.43009 0.20768 5.37569 0.163367 -0.987346 15.3633 12.9676 5.31106 4.41623 19.1901 4.36357 1.83635 59.1606 25.6201 20.1474 8.83938 12.772 8.77534 6.97562 -11.7546 -72.4988 -0.00448403 -0.0119337 0.0149627 0.0519567 -0.270612 0.118141 -0.076746 0.0365467 -0.0193329 0.0766598 -0.0103484 -0.495447 0.0264155 -0.132044 0.243646 -0.0899472 -0.550505 -0.668629 -0.192557 -0.989112 -0.196159 1.99194 1.29563 0.684208 0.641812 0.521387 19.0264 0.0503452 6.19295 0.0929131 3.75059 -1.00996 0.324384 -0.281681 0.113814 0.679622 0.104759 -0.0561259 -15.7791 0.566934 -4.55192 0.201911 5.22586 0.158823 -1.0418 15.4319 12.6103 5.33019 4.29454 18.662 4.24333 1.84193 57.015 24.9052 19.4196 8.59276 12.4135 8.53051 6.72532 -11.8899 -73.1837 0.0871248 0.0795039 0.550256 -0.338306 0.373773 -0.584833 1.54961 -0.0457378 0.516976 -0.0705784 0.353714 3.36955 0.11251 1.28167 -0.0355138 0.94143 -22.6113 -0.0852984 -8.0131 0.402011 -4.73141 -12.9419 1.97968 -3.9849 1.20593 -2.47701 -24.6805 1.06126 -7.98947 1.1024 -4.78188 20.6129 -0.370146 6.89375 -0.103845 -0.573043 -0.143814 2.31922 106.325 2.37906 38.7964 0.704675 -0.705243 0.700807 15.2415 697.587 3.21687 242.639 0.206654 -6.63017 0.536556 87.8099 -371.904 33.8583 -118.391 9.8518 19.9565 10.8711 -34.7925 243.555 947.922 0.0861696 0.0807528 0.531627 -0.32578 0.357965 -0.566725 1.51961 -0.0444056 0.506996 -0.0685262 0.346567 3.34855 0.109436 1.27035 -0.0344508 0.929906 -21.9153 -0.0824972 -7.76782 0.391369 -4.5861 -12.5229 1.92685 -3.854 1.17407 -2.39578 -23.8162 1.03307 -7.70762 1.07275 -4.61294 20.1563 -0.359315 6.74124 -0.100766 -0.556309 -0.139618 2.268 104.896 2.31405 38.2286 0.685442 -0.684047 0.681686 14.9892 676.831 3.11874 235.439 0.198002 -6.45667 0.518688 85.2164 -360.443 32.9589 -114.718 9.5931 19.4334 10.5839 -33.693 237.822 927.339 -0.00959773 -0.00755231 -0.0705343 0.109679 -0.0475425 0.0408522 -0.165236 0.0897275 -0.0859994 0.158097 -0.0587188 -0.314837 -0.0925125 -0.0729089 0.0427433 -0.0558567 3.08722 -0.13355 0.916754 -0.37282 0.514848 4.19657 -2.73723 1.75262 -2.09719 0.966214 3.18215 0.75767 1.10351 0.896531 0.678286 -2.13342 0.768873 -0.979719 0.279541 1.35639 0.272609 -0.506418 -9.84158 -1.93075 -2.61455 -0.631075 0.887343 -0.570448 -0.444063 -101.346 2.66507 -31.3991 0.79207 7.93108 0.627607 -8.93149 120.429 -51.1092 47.0698 -17.0311 -39.261 -17.0215 20.6228 -24.4842 -95.0773 -0.00933435 -0.00735109 -0.0685622 0.106619 -0.0462052 0.0397101 -0.16067 0.0872306 -0.0836171 0.153698 -0.0570914 -0.306262 -0.0899384 -0.0709422 0.0415537 -0.0543397 3.00111 -0.129835 0.891175 -0.362447 0.50048 4.07963 -2.66107 1.7038 -2.03884 0.939296 3.09313 0.736587 1.07265 0.871584 0.659315 -2.07433 0.747477 -0.95255 0.271762 1.31864 0.265023 -0.492357 -9.57161 -1.87703 -2.54309 -0.613516 0.862647 -0.554575 -0.43214 -98.5215 2.59095 -30.5238 0.770041 7.71042 0.610154 -8.68245 117.075 -49.6871 45.759 -16.5572 -38.1686 -16.5479 20.0486 -23.8053 -92.4455 -0.160661 -0.14843 -1.1346 0.422154 1.51237 0.151272 -2.6548 0.0056727 -0.903506 0.0469187 -0.542484 -6.37067 0.0428004 -2.24648 0.193757 -1.38069 50.2192 -0.942023 17.0563 -0.899533 10.2713 15.2433 1.40822 4.80883 0.76159 3.02343 -106.277 -3.23959 -35.067 -1.34194 -20.7485 -32.9055 0.0442051 -11.1259 0.0103276 0.358915 0.0129724 -3.81547 -205.143 0.910056 -71.0277 0.302634 4.08243 0.295413 -25.4416 -1667.01 19.4503 -562.882 6.44496 17.855 6.64759 -192.489 412.769 27.3727 132.792 9.12497 15.7016 9.06573 41.1249 -362.547 -1658.69 -0.156121 -0.144045 -1.10364 0.410772 1.47022 0.147274 -2.58072 0.00551665 -0.8783 0.0456285 -0.527349 -6.18881 0.0416221 -2.18247 0.188426 -1.34138 48.8424 -0.916053 16.5887 -0.874726 9.98964 14.8279 1.36948 4.67785 0.740672 2.94104 -103.332 -3.15031 -34.0952 -1.30492 -20.1734 -31.9911 0.0429891 -10.8168 0.0100437 0.349047 0.0126157 -3.70949 -199.355 0.885002 -69.0254 0.294303 3.97011 0.28728 -24.7255 -1621.24 18.9141 -547.424 6.26728 17.3625 6.46433 -187.203 401.478 26.6197 129.161 8.87396 15.2701 8.81634 40.001 -352.495 -1612.56 0.000805231 0.00209967 -0.00924514 -0.0226486 0.171727 -0.0768083 0.0154264 -0.0143123 0.0130183 -0.0413507 0.0134787 0.0940279 0.104241 0.0335522 0.0227717 0.0047309 0.354982 0.429527 -0.0647211 0.789536 -0.168545 -0.862014 -1.47179 -0.301383 -1.04656 -0.072268 -11.7227 -0.161842 -4.21445 -0.273668 -2.66921 0.212793 -0.128899 0.142187 -0.0496347 -0.372682 -0.0476846 0.0963003 3.04394 2.21161 1.06174 0.768285 0.483941 0.752096 0.386178 -10.1458 -8.17666 0.0775759 -2.74798 -15.0123 -2.59428 2.32207 -24.6831 -28.2823 -8.52559 -9.93903 -20.1136 -9.9834 -3.04715 2.58383 14.9946 0.000979477 0.00250363 -0.00940346 -0.0216072 0.166244 -0.0744633 0.016773 -0.0139123 0.0132548 -0.0402016 0.0134682 0.101229 0.101372 0.0358939 0.0221526 0.00656432 0.353035 0.417728 -0.0602839 0.767806 -0.162244 -0.830267 -1.43104 -0.290385 -1.01758 -0.0686239 -11.3738 -0.157373 -4.08968 -0.266077 -2.59047 0.22291 -0.125297 0.143638 -0.04825 -0.362325 -0.046353 0.0954647 3.1677 2.15075 1.10174 0.747141 0.470784 0.731399 0.398652 -10.0148 -7.95204 0.0251041 -2.67249 -14.5991 -2.52303 2.24078 -23.8498 -27.4992 -8.23906 -9.66383 -19.5566 -9.70701 -2.9456 2.65676 15.378 -0.0460474 -0.080426 -0.101495 0.857959 -0.591302 -0.161961 -0.82033 0.0920419 -0.297511 0.131086 -0.215357 -3.45284 0.00426562 -1.02224 0.132519 -0.568763 4.06509 -0.122625 1.65675 -0.517434 1.16362 35.1802 -3.036 12.8982 -2.17568 8.9742 38.3929 0.289223 12.4818 0.620341 7.66593 -10.8505 0.787993 -3.83311 0.250013 1.12075 0.250299 -1.42987 -109.65 0.0894949 -33.8821 0.0248557 2.75158 0.0277803 -9.58318 -123.422 2.18486 -47.3161 0.811545 10.2109 0.833565 -20 1083.29 -56.3893 386.952 -19.6379 -39.7326 -19.3946 147.575 -127.255 -633.984 -0.0475019 -0.0847574 -0.0922357 0.827265 -0.564354 -0.160461 -0.821329 0.0893114 -0.297197 0.127187 -0.214182 -3.49415 0.00414433 -1.03979 0.128643 -0.580618 3.82016 -0.120154 1.56647 -0.503835 1.10426 34.0536 -2.95241 12.4889 -2.11602 8.69287 36.9741 0.280721 12.0163 0.601973 7.38104 -10.7561 0.764588 -3.79582 0.242558 1.08737 0.242827 -1.41334 -109.472 0.0869502 -33.9012 0.0241482 2.67107 0.0269891 -9.63988 -117.288 2.14334 -45.0945 0.795671 9.94316 0.816774 -19.1385 1049.96 -54.8411 375.098 -19.1004 -38.6474 -18.863 143.089 -125.521 -626.761 0.0132005 0.0228124 0.0254499 -0.232491 -0.0114705 0.227296 0.229201 -0.0239932 0.0796814 -0.0570903 0.0380232 1.02687 0.0327487 0.348735 -0.15597 0.162905 -1.03719 0.802638 -0.417541 1.17175 -0.20134 -7.93904 1.05762 -2.80593 0.967011 -1.77548 0.94395 1.60701 -0.0589824 1.70753 -0.160523 2.92929 -0.201929 1.00512 -0.0663006 -0.480219 -0.0687574 0.353105 33.7209 0.710642 11.386 0.214848 -3.36226 0.220463 3.88714 32.4929 -16.9461 12.3559 -5.68419 -24.7305 -5.54176 5.1415 -203.767 17.4559 -70.8231 5.60519 15.9189 5.67474 -25.3519 33.1256 183.106 0.0143144 0.0259596 0.0210731 -0.223205 -0.0174557 0.223354 0.235414 -0.0233349 0.081676 -0.0555208 0.0395088 1.08039 0.0318836 0.366445 -0.151693 0.174857 -0.931091 0.781129 -0.380184 1.14041 -0.180119 -7.67275 1.02946 -2.71272 0.941293 -1.71696 1.14579 1.5636 0.0185958 1.66157 -0.110323 2.95481 -0.196389 1.01295 -0.0644808 -0.467016 -0.06687 0.355296 34.5644 0.691866 11.6642 0.209187 -3.27005 0.214655 3.97805 29.9625 -16.492 11.4701 -5.53188 -24.0692 -5.39327 4.81793 -197.369 16.9914 -68.6097 5.45628 15.4959 5.52375 -24.5654 33.1136 183.942 -13 0.27806 -0.0853718 1.37543 1.16625 0.547479 -1.47807 4.92473 -0.150596 1.74917 -0.052781 1.1466 -3.7221 -0.0364306 -0.995504 -0.148769 -0.510983 -51.6533 -1.06808 -16.2577 0.246421 -8.72922 44.906 0.00907222 16.9818 -1.20876 10.4555 -39.5662 1.38926 -12.8066 0.771887 -7.44651 65.4682 -1.27258 22.7971 -0.466209 -0.394424 -0.461459 8.27025 -120.952 -0.805695 -35.0397 -0.262203 -3.24623 -0.290322 -8.10359 1454.36 24.5297 467.518 6.25617 0.252005 7.16097 144.266 1297.35 3.97115 472.962 -0.937144 -18.3619 0.00586861 185.392 773.768 2001.75 0.26909 -0.0861707 1.34021 1.13125 0.537634 -1.43874 4.77732 -0.146472 1.69705 -0.0513629 1.11263 -3.68751 -0.0354569 -0.990772 -0.144719 -0.510576 -50.2791 -1.03907 -15.8262 0.239102 -8.49878 43.6124 0.00834566 16.4948 -1.17602 10.1558 -38.664 1.35066 -12.5167 0.750239 -7.27926 63.5594 -1.23775 22.1338 -0.45344 -0.38388 -0.448821 8.03057 -119.086 -0.784142 -34.5638 -0.255203 -3.15784 -0.282545 -8.0441 1415.18 23.8616 454.937 6.08661 0.254761 6.96633 140.393 1260.49 3.85237 459.556 -0.914279 -17.867 0.00257194 180.155 751.508 1941.15 -0.0207316 -0.0187814 -0.15532 0.320204 -0.0856138 0.043533 -0.37327 -0.00248287 -0.0879564 -0.013178 -0.028361 -0.809772 0.304863 -0.151896 0.237435 -0.107602 6.20635 -0.136497 2.0299 0.0797507 1.0879 12.16 1.04639 3.9553 0.698739 2.10636 5.70438 -1.80465 2.11064 -1.07901 1.26743 -5.00716 -0.0310745 -1.34881 -0.0326004 -0.130271 -0.0287706 -0.243544 -25.7379 6.39757 -6.10562 2.20104 4.97915 2.03267 -0.409633 -186.369 2.11423 -61.3821 0.924603 -2.13941 0.81777 -19.965 346.658 22.836 114.164 11.1705 15.4639 9.65933 37.1631 -59.6063 -230.768 -0.0209726 -0.0201842 -0.149178 0.309583 -0.0801614 0.0413002 -0.370192 -0.00245273 -0.0879624 -0.012868 -0.0290593 -0.827734 0.29637 -0.161186 0.230804 -0.112747 5.99746 -0.133079 1.96132 0.0772179 1.05022 11.7897 1.01653 3.83444 0.678736 2.04102 5.44269 -1.75495 2.01752 -1.04932 1.21147 -4.93313 -0.0305578 -1.3332 -0.0318163 -0.127152 -0.0280976 -0.244178 -25.8734 6.21934 -6.22001 2.13973 4.84009 1.97603 -0.493256 -180.463 2.06297 -59.4337 0.901436 -2.07365 0.797522 -19.329 336.414 22.1866 110.786 10.855 15.0232 9.38576 36.0598 -58.5311 -227.58 0.12474 0.09478 0.792996 -0.22701 0.180905 -0.68631 2.28432 -0.158666 0.718538 -0.0564379 0.439547 4.20027 -0.133905 1.33576 0.046575 0.89046 -28.0236 -2.04341 -9.64175 -1.18156 -5.21962 -8.63707 0.937853 -3.445 -0.0140215 -2.04635 -12.7471 1.01853 -3.79868 0.599472 -1.90437 31.1948 -1.39231 10.0125 -0.417304 -0.47474 -0.459897 3.08521 137.131 -2.87437 44.3312 -0.890573 1.0302 -0.960596 13.8773 744.056 40.5077 253.539 13.8444 23.6136 13.572 88.143 -248.116 17.1573 -93.669 5.91323 -1.23333 5.71656 -38.6733 378.125 1418.72 0.125575 0.102269 0.763085 -0.211843 0.15912 -0.663146 2.26047 -0.154159 0.711773 -0.0547595 0.435335 4.30305 -0.130182 1.37181 0.0454222 0.909769 -27.1124 -1.9851 -9.32969 -1.14773 -5.04688 -8.22897 0.914076 -3.29334 -0.0116157 -1.95578 -11.7913 0.992509 -3.49198 0.58427 -1.73028 30.6929 -1.35271 9.85585 -0.405398 -0.460529 -0.446813 3.03997 138.079 -2.79444 44.6859 -0.865785 1.00464 -0.933878 14.0207 721.157 39.3572 245.753 13.4511 22.9412 13.1864 85.4473 -238.033 16.724 -90.0051 5.76398 -1.1608 5.5724 -37.2464 370.978 1397.92 0.0969001 0.0589999 0.587862 1.14234 1.91399 -1.96568 1.6087 0.177404 0.490717 0.096706 0.271732 2.47171 0.233348 0.805578 0.161464 0.520721 -25.5798 0.585441 -9.18199 -0.205608 -5.64545 41.3838 -0.858541 13.3988 0.575913 8.17396 -131.75 -0.52394 -43.7135 -1.38765 -26.606 20.1089 1.48495 6.32611 0.496755 0.828317 0.492048 1.87437 78.9635 5.01569 25.9372 1.63053 3.50068 1.65614 8.3913 833.397 -12.0583 292.332 -3.84215 5.35762 -4.63742 107.017 1125.22 -12.7997 369.169 -5.20158 13.0644 -5.06333 120.752 223.655 910.201 0.09198 0.0515905 0.577491 1.10596 1.87046 -1.91464 1.54556 0.172502 0.470919 0.0939804 0.260457 2.27934 0.226897 0.741912 0.156856 0.481429 -25.0011 0.569 -8.97116 -0.200345 -5.51536 40.154 -0.835517 12.9995 0.55941 7.93028 -128.435 -0.509756 -42.6146 -1.34992 -25.9368 19.3976 1.44391 6.09933 0.483027 0.804984 0.478451 1.80519 74.1178 4.87702 24.3316 1.58545 3.40079 1.61035 7.86244 813.164 -11.7193 285.19 -3.73392 5.21871 -4.50741 104.374 1092.59 -12.4586 358.447 -5.06241 12.6929 -4.92766 117.238 216.179 876.439 0.174338 0.0196137 0.945762 0.44535 0.631054 -1.13601 2.96323 -0.0342282 1.01014 0.00387333 0.663421 0.827496 -0.0186379 0.478119 0.00848514 0.428975 -39.3759 0.485649 -12.7986 0.951507 -7.08805 16.065 0.333298 5.62508 0.190184 3.41138 -44.7243 -0.294064 -14.9441 0.432398 -8.84408 37.7991 -0.285749 12.7971 -0.0909558 0.0587794 -0.110239 4.39232 26.5708 -0.401198 13.2226 -0.134503 0.189963 -0.12982 7.27616 1229.17 -8.19319 403.734 -2.66046 -17.5307 -3.20692 130.809 434.864 8.19742 149.963 2.44724 4.98938 2.30984 53.169 428.662 1436.95 0.168884 0.0173785 0.921438 0.431704 0.616516 -1.10574 2.8762 -0.0332911 0.980513 0.00375532 0.644063 0.768184 -0.0181296 0.452784 0.00822304 0.409859 -38.3291 0.472158 -12.4587 0.9252 -6.9004 15.5983 0.323763 5.4621 0.184688 3.31257 -43.5952 -0.286322 -14.5668 0.420212 -8.62116 36.713 -0.277925 12.4296 -0.0884661 0.0570665 -0.10722 4.26635 25.0522 -0.390255 12.5963 -0.130835 0.184119 -0.126281 6.98847 1196.14 -7.96498 392.889 -2.58633 -17.0456 -3.1178 127.299 422.464 7.96543 145.692 2.37763 4.84745 2.24408 51.6577 416.483 1394.85 -0.00672949 -0.0173251 0.0232361 0.107732 -0.561446 0.252612 -0.124877 0.0235485 -0.0288656 0.0200903 -0.00411504 -0.778225 0.115816 -0.205802 0.109038 -0.0824222 -0.89157 -0.196755 -0.300193 0.030409 -0.371362 4.03482 -0.659117 1.33895 -0.0930003 0.881509 40.1351 -0.145735 13.3075 -0.207172 7.9023 -1.68841 0.207363 -0.450288 0.0766775 0.176669 0.0724938 -0.0739455 -25.5124 2.49469 -7.35181 0.872202 2.34546 0.822493 -1.67916 25.2079 3.77144 8.47641 1.20598 -0.495657 1.13692 2.89308 113.774 -12.0882 37.8396 -4.18308 -1.29342 -3.88118 12.5724 -20.1503 -122.038 -0.00770534 -0.0196656 0.0250378 0.102313 -0.541343 0.244356 -0.131764 0.0228662 -0.0315283 0.0195039 -0.00609731 -0.817597 0.112609 -0.220427 0.105996 -0.0923698 -0.912672 -0.191853 -0.307238 0.029186 -0.37053 3.87764 -0.641407 1.28668 -0.0910069 0.847933 38.8648 -0.14181 12.8859 -0.201714 7.65147 -1.73375 0.201352 -0.468637 0.0744652 0.171509 0.0703955 -0.0822516 -26.1219 2.42561 -7.58724 0.848056 2.28002 0.799716 -1.77924 25.3674 3.67724 8.52931 1.17583 -0.474798 1.10882 2.91002 109.775 -11.7636 36.5084 -4.07064 -1.26846 -3.77705 12.1294 -20.412 -123.486 0.0928769 0.104086 0.573712 -0.634639 0.138786 -0.340627 1.65537 -0.0887552 0.548673 -0.0514332 0.340399 4.65115 -0.0980126 1.60182 -0.0123999 1.02494 -21.8182 -1.55869 -7.10072 -1.10355 -3.56262 -22.5729 1.19438 -7.42314 1.20108 -4.40867 -9.77581 -1.54405 -3.8487 -0.776925 -2.50672 21.9219 -0.762374 7.28712 -0.238487 -0.424073 -0.248282 2.41878 152.71 -2.10867 52.0435 -0.68693 -0.204171 -0.719241 18.1581 624.366 31.0635 205.199 11.033 22.0658 10.6646 66.6114 -603.841 20.2985 -199.626 6.4271 20.2091 6.79505 -65.4737 257.456 1147.44 0.0955195 0.113989 0.546944 -0.606955 0.113501 -0.324873 1.65585 -0.0862417 0.548962 -0.0498677 0.340351 4.80085 -0.0952746 1.65046 -0.011721 1.05253 -21.0125 -1.51513 -6.83644 -1.07263 -3.42194 -21.7739 1.16298 -7.15941 1.16969 -4.2515 -8.72182 -1.49758 -3.48118 -0.752529 -2.28046 21.7263 -0.740763 7.22285 -0.231702 -0.411072 -0.241234 2.3979 154.548 -2.04975 52.6279 -0.667718 -0.191207 -0.699167 18.3329 603.349 30.1964 198.265 10.7254 21.4485 10.3672 64.3438 -584.132 19.7656 -193.098 6.25854 19.6821 6.6167 -63.3252 253.98 1137.64 -0.0141754 -0.0111293 -0.109379 0.197888 -0.0831949 0.0558462 -0.244687 0.0513572 -0.0801597 0.0657641 -0.0589245 -0.489576 0.126577 -0.151701 0.218347 -0.161008 4.43124 -0.0254302 1.54111 -0.228093 0.934925 7.45116 -0.303434 2.41787 -0.254491 1.17299 6.02695 0.985451 2.05582 0.0127991 1.20191 -3.15314 0.438646 -1.0416 0.143685 0.56123 0.142692 -0.34216 -15.9161 2.72034 -5.06193 0.906812 4.69411 0.882657 -1.54053 -134.833 0.323338 -46.3909 -0.0626195 4.36904 0.0347299 -16.3018 210.575 -4.78823 69.0277 -0.723856 -4.02183 -1.43086 22.2297 -36.0765 -150.04 -0.0141679 -0.0117927 -0.10541 0.191515 -0.0792268 0.053771 -0.241188 0.0499199 -0.0790403 0.0639221 -0.0579573 -0.496876 0.123033 -0.15447 0.212241 -0.160732 4.289 -0.024801 1.49185 -0.221839 0.905033 7.22726 -0.295184 2.34505 -0.247571 1.13702 5.79887 0.95793 1.97843 0.0123325 1.15628 -3.0937 0.42637 -1.02212 0.139663 0.54551 0.138697 -0.335853 -15.9231 2.64419 -5.07136 0.881423 4.56284 0.857943 -1.54798 -130.693 0.315947 -44.9696 -0.0602934 4.24938 0.0343093 -15.8038 204.398 -4.6587 67.0011 -0.705008 -3.913 -1.39231 21.5757 -35.3145 -147.395 -0.364009 0.160874 -1.83152 -1.8726 0.110015 1.74996 -6.29625 0.0488189 -1.99152 -0.022454 -1.26303 6.88279 0.0686943 2.43177 -0.110149 1.56426 78.241 -1.86915 25.4583 -3.15081 14.3012 -73.472 -3.50955 -22.8559 -2.03489 -13.3284 -7.06497 -1.82442 -0.626328 -1.06379 1.32138 -81.9238 0.308503 -26.4517 0.209986 -0.347728 0.160128 -8.16532 217.31 1.52106 75.3725 0.407783 -2.22215 0.504813 27.0456 -2503.15 33.4958 -821.775 13.455 59.6048 11.04 -265.283 -2164.87 -92.0083 -695.34 -20.1691 -57.2849 -22.737 -209.263 -948.225 -2213.99 -0.347384 0.171828 -1.79601 -1.8056 0.0816962 1.70988 -6.06405 0.047689 -1.91698 -0.0215119 -1.21618 7.01288 0.0671502 2.47156 -0.106721 1.5854 76.3862 -1.81425 24.8577 -3.05953 13.9687 -71.1285 -3.40213 -22.1182 -1.97104 -12.8949 -6.00671 -1.77267 -0.319875 -1.03276 1.45904 -79.1442 0.301924 -25.5478 0.20484 -0.335268 0.156409 -7.88138 217.966 1.48639 75.5149 0.398977 -2.15277 0.493283 27.0431 -2440.21 32.5034 -801.156 13.0602 57.8708 10.7133 -258.656 -2098.62 -89.252 -673.948 -19.5352 -55.5458 -22.0343 -202.732 -917.454 -2127.62 0.0282945 0.0479446 0.0529248 -0.513806 0.0607545 0.475585 0.518251 0.0236191 0.159846 0.0109589 0.0893799 2.14942 0.0892214 0.649262 0.0117118 0.370258 -1.92529 -0.110643 -0.604893 0.0618414 -0.192255 -19.494 -0.0156891 -6.54587 0.336394 -4.04079 -4.02256 2.28943 -0.976449 2.36558 -0.500017 6.97686 0.212916 2.21501 0.0743512 0.109499 0.0727491 0.669488 70.2218 1.91904 21.9792 0.645784 0.289337 0.64538 6.40797 53.759 2.13104 17.279 0.621814 -1.07052 0.679406 5.15527 -556.042 -2.60456 -186.544 -0.0727613 4.5231 -0.671895 -63.0972 83.0772 415.996 0.0309139 0.0548414 0.0442494 -0.492307 0.0456501 0.466242 0.534151 0.0230042 0.165555 0.0108101 0.0930437 2.26661 0.0867715 0.690301 0.0116652 0.395507 -1.73618 -0.107221 -0.542456 0.0608656 -0.158654 -18.8161 -0.0135249 -6.31837 0.328502 -3.90078 -3.44053 2.22682 -0.791945 2.30153 -0.391213 7.05259 0.207367 2.24378 0.0724125 0.107843 0.0708483 0.681285 72.0742 1.86635 22.6386 0.628053 0.28729 0.627659 6.65482 49.7125 2.06529 15.94 0.602232 -1.05475 0.658289 4.72035 -538.022 -2.49958 -180.5 -0.0596179 4.42488 -0.642282 -61.0545 83.1674 418.442 -0.153969 -0.143426 -0.98904 0.438211 0.690272 0.26646 -2.73703 0.0672415 -0.729993 -0.0155241 -0.402307 -6.06905 0.107501 -1.73752 -0.091011 -0.924142 40.651 0.694982 14.1852 -0.0503009 8.41029 16.7562 -0.482372 5.24431 0.272149 3.46348 -45.8897 -5.48085 -15.9369 -4.41451 -9.35384 -36.4013 0.533873 -10.5523 0.155967 -0.229208 0.211487 -2.47429 -191.407 2.21586 -57.8771 0.719754 -1.97801 0.738526 -15.1725 -1254.23 -16.9298 -431.707 -4.47719 -1.91851 -4.91808 -153.338 481.442 -3.94548 154.888 -5.03262 9.31318 -2.39438 48.1379 -430.067 -1682.85 -0.15195 -0.14477 -0.956427 0.421211 0.679558 0.256137 -2.68111 0.0652784 -0.716458 -0.0152441 -0.395246 -6.01238 0.104459 -1.72664 -0.0886123 -0.92096 39.4177 0.675057 13.7563 -0.0496672 8.15538 16.1989 -0.472098 5.06743 0.262227 3.3481 -44.8972 -5.33091 -15.5888 -4.29359 -9.15097 -35.5692 0.518194 -10.3192 0.151335 -0.224187 0.205303 -2.42582 -188.441 2.15312 -57.0547 0.69938 -1.92579 0.717624 -15.014 -1217.28 -16.4469 -419.01 -4.34867 -1.84974 -4.77723 -148.843 466.32 -3.89538 149.991 -4.91505 9.00952 -2.34944 46.5953 -419.715 -1644.98 0.1079 0.0602386 0.905873 0.845496 -0.773855 -1.074 1.84116 -0.132241 0.606791 -0.0395459 0.340218 2.41493 0.876079 0.794363 0.412362 0.466411 -39.756 -0.862417 -12.3992 0.464887 -7.6879 32.2707 6.25053 11.0163 4.31292 6.04465 51.5539 6.44979 17.5993 4.5001 10.4151 23.7009 -1.1003 7.86757 -0.491669 -0.291858 -0.435024 2.59079 74.4865 18.2776 24.6194 5.85484 8.61702 6.00501 8.06141 1306.26 22.2019 417.727 5.04662 -7.2277 7.10383 127.249 925.309 129.232 314.617 50.6379 89.1195 46.6668 108.975 271.597 971.266 0.101164 0.049523 0.89016 0.81367 -0.737803 -1.04953 1.75779 -0.128716 0.579083 -0.038644 0.324174 2.15938 0.851527 0.709383 0.400697 0.415651 -38.8575 -0.840004 -12.1239 0.450548 -7.51627 31.2139 6.07163 10.6562 4.1895 5.84326 49.6334 6.26971 16.9471 4.37411 10.0275 22.7647 -1.07102 7.55549 -0.478489 -0.285446 -0.42342 2.487 68.489 17.7653 22.6241 5.69077 8.37327 5.83672 7.39909 1274.46 21.6188 407.629 4.91739 -6.99587 6.9171 124.223 896.523 125.541 304.838 49.1926 86.5745 45.3337 105.593 261.658 930.285 -0.136767 -0.138804 -0.8554 0.54067 0.449444 0.244331 -2.26623 0.0163464 -0.703872 0.0159584 -0.393654 -6.00004 0.0432974 -1.85575 0.0808635 -0.987079 37.8169 -0.17218 12.5046 -0.309588 7.47 19.4919 -0.871576 6.30578 -0.564298 4.13273 -31.6918 -2.38745 -11.3765 -1.6019 -6.72408 -28.1151 0.132793 -8.9492 0.040811 0.107219 0.0490534 -2.7031 -193.664 0.921186 -61.4644 0.305257 1.6625 0.29259 -18.4269 -1254.83 2.76022 -416.195 1.04219 5.30828 1.07527 -137.437 527.537 -13.2409 172.538 -4.82845 -7.6922 -4.0304 55.393 -309.91 -1457.17 -0.134395 -0.138608 -0.828093 0.522724 0.442999 0.235515 -2.21533 0.0158932 -0.68833 0.0154885 -0.385129 -5.91264 0.0420944 -1.8306 0.0785471 -0.975497 36.6923 -0.167644 12.1325 -0.301365 7.24759 18.8999 -0.848345 6.11365 -0.549533 4.00773 -31.0273 -2.32197 -11.1328 -1.55844 -6.58088 -27.4358 0.129111 -8.73447 0.0396789 0.104015 0.0476934 -2.63926 -190.002 0.895588 -60.3287 0.296774 1.6148 0.284456 -18.1053 -1218.43 2.68878 -404.118 1.015 5.16879 1.04714 -133.446 512.01 -12.8902 167.452 -4.70019 -7.49439 -3.92399 53.7556 -302.16 -1422.34 0.00407092 0.0126115 -0.0689831 -0.138435 1.21704 -0.581062 0.0793486 0.00951242 0.0243605 0.0220511 0.00707657 0.567562 0.133345 0.176437 0.184103 0.0774458 2.64516 -0.458499 0.857181 -0.504048 0.557767 -5.26704 -0.0352144 -1.84377 0.382391 -1.25212 -83.0867 -0.290457 -27.699 0.388949 -16.7898 1.10032 0.086913 0.349001 0.0246149 0.200694 0.0179866 0.106838 18.4015 2.83307 5.86484 0.948422 3.91052 0.953721 1.78074 -75.5681 8.53325 -24.8376 3.2549 9.38664 3.34625 -8.14206 -150.8 -1.54507 -52.1301 -1.04112 6.67541 -1.59145 -18.6283 13.3946 84.5318 0.00524899 0.0152973 -0.0697951 -0.13188 1.17857 -0.563546 0.0887998 0.00928331 0.027601 0.0214963 0.00925511 0.616242 0.129717 0.19303 0.179083 0.0882084 2.62372 -0.445501 0.850943 -0.48977 0.553217 -5.06941 -0.0333328 -1.77527 0.372503 -1.20674 -80.6271 -0.28242 -26.8789 0.378471 -16.293 1.17496 0.0848158 0.374667 0.0240354 0.19564 0.0175945 0.115855 19.2584 2.75598 6.15817 0.92262 3.8039 0.927771 1.88353 -74.4615 8.29121 -24.4829 3.16286 9.12061 3.25169 -8.03048 -145.639 -1.48504 -50.3548 -1.00619 6.5039 -1.5415 -17.9996 13.9723 87.4352 -0.0459937 -0.0803445 -0.100587 0.857885 -0.605552 -0.154703 -0.819507 0.0908477 -0.246903 0.0777947 -0.148213 -3.45011 0.00899376 -0.880985 -0.0023863 -0.433023 4.02748 -0.0472006 1.13978 -0.0278321 0.502315 35.1765 -3.43396 13.2942 -2.11561 9.23755 39.3205 -0.397104 12.826 -0.728594 8.32909 -10.8402 0.777531 -3.38804 0.249605 0.653185 0.251231 -0.97234 -109.572 0.188919 -30.9046 0.0607237 -0.0852 0.0550401 -6.56238 -122.267 0.652858 -36.6652 0.165112 0.250032 0.244389 -9.45895 1083.17 -64.5646 395.07 -22.39 -38.4995 -22.6021 155.166 -127.138 -633.463 -0.0474768 -0.0847432 -0.0912904 0.827131 -0.578101 -0.153439 -0.820768 0.0881497 -0.2481 0.0753998 -0.148984 -3.49285 0.00873887 -0.902982 -0.00245152 -0.448988 3.78233 -0.0468698 1.06368 -0.0280768 0.461387 34.0488 -3.33914 12.8732 -2.05768 8.94851 37.8723 -0.386217 12.3497 -0.708855 8.02479 -10.7482 0.754412 -3.36402 0.242158 0.633003 0.24373 -0.968972 -109.424 0.183565 -31.0174 0.0590026 -0.0855821 0.0534787 -6.70765 -116.14 0.654821 -34.7359 0.167573 0.263951 0.244312 -8.89234 1049.81 -62.7858 382.977 -21.7749 -37.4494 -21.98 150.463 -125.425 -626.361 0.0233204 0.0404084 0.0391777 -0.401809 0.0207694 0.39028 0.405013 0.0169543 0.127263 0.00638725 0.0693367 1.81939 0.133239 0.572221 0.0660013 0.316027 -1.58706 -0.0286492 -0.456209 0.130239 -0.174453 -13.7194 0.693114 -4.65036 0.608182 -2.90425 -1.29499 -1.37997 -0.00367234 -0.538066 0.22715 5.17666 0.144285 1.66193 0.0472432 0.0570993 0.0451107 0.513061 59.7508 2.884 19.1886 0.945792 1.43858 0.945215 5.92054 49.6134 0.655876 15.0064 0.178869 -2.66907 0.324526 3.97175 -352.117 10.7311 -118.984 3.36604 9.30234 3.50291 -40.5974 58.5421 323.951 0.0253115 0.046025 0.031544 -0.385598 0.00898431 0.383656 0.416183 0.0165092 0.131218 0.00625414 0.0719423 1.91508 0.129669 0.605127 0.0643031 0.336634 -1.40502 -0.0274409 -0.397428 0.127455 -0.141626 -13.2565 0.67522 -4.49373 0.592569 -2.80699 -0.854531 -1.34234 0.131857 -0.522924 0.30272 5.22336 0.140496 1.67941 0.0460042 0.0558895 0.0439313 0.520118 61.2639 2.80671 19.7145 0.92045 1.40155 0.919897 6.1099 45.328 0.628966 13.6178 0.170934 -2.61251 0.312733 3.53572 -341.014 10.4555 -115.235 3.28016 9.06513 3.41295 -39.32 58.5343 325.508 -14 -0.0346843 -0.0304263 -0.274578 0.598206 -0.185093 0.0596041 -0.623641 -0.0669799 -0.171446 -0.040249 -0.018348 -1.36538 -0.221636 -0.337386 -0.0835932 0.0763548 10.2677 0.546309 3.34756 0.0784745 1.83076 23.0071 -0.122366 7.40842 0.198687 4.39199 13.2017 -1.27973 5.37744 -0.525524 3.59727 -8.33201 -0.601889 -2.45694 -0.203018 -0.366299 -0.187564 -0.600932 -44.7845 -4.79379 -12.392 -1.63165 -1.81791 -1.59284 -2.40192 -288.69 -11.1405 -94.9701 -3.85293 -2.43806 -4.17428 -30.8977 664.424 -0.414485 217.341 1.10097 6.34728 0.329446 68.999 -98.7212 -402.233 -0.0356445 -0.0342575 -0.262941 0.577529 -0.172188 0.0557987 -0.623429 -0.06518 -0.172397 -0.0391954 -0.0212876 -1.42857 -0.215565 -0.361745 -0.0813687 0.0539709 9.90817 0.530526 3.22965 0.0755425 1.7647 22.2918 -0.119693 7.17687 0.192289 4.25438 12.5562 -1.24479 5.13488 -0.511527 3.44131 -8.25277 -0.585709 -2.43951 -0.197561 -0.356697 -0.182533 -0.601237 -45.7271 -4.66249 -12.7772 -1.58696 -1.76952 -1.54923 -2.57866 -279.292 -10.8198 -91.8701 -3.74197 -2.35639 -4.05462 -29.8839 644.539 -0.416624 210.82 1.06614 6.15447 0.315713 66.9165 -97.3328 -399.06 -0.110059 -0.143421 -0.664259 0.981131 0.981105 -0.392936 -1.98471 0.160689 -0.795853 0.196889 -0.535066 -6.15326 -0.188688 -2.17146 -0.0339292 -1.26126 26.5078 1.57538 8.67327 1.12806 4.83453 37.2074 -3.98768 13.5935 -2.6902 9.19007 -66.2945 -0.0488617 -20.8068 -0.0217775 -11.962 -26.6373 1.38468 -10.1016 0.459482 1.68676 0.49348 -4.17575 -195.265 -4.02725 -67.6655 -1.28555 -0.78765 -1.30316 -24.2052 -795.644 -34.2184 -262.119 -11.288 -24.9142 -10.9966 -85.2983 1060.22 -66.8395 377.506 -22.3539 -44.4967 -23.6674 142.896 -317.177 -1375.17 -0.112027 -0.151279 -0.634548 0.94321 0.972834 -0.388348 -1.97442 0.155994 -0.788827 0.191087 -0.529362 -6.2313 -0.183691 -2.19432 -0.0332699 -1.2763 25.5464 1.52942 8.35718 1.0948 4.65425 35.9719 -3.88227 13.1478 -2.61943 8.89263 -65.0926 -0.0496213 -20.4425 -0.022639 -11.7582 -26.2975 1.34415 -9.95556 0.446 1.63694 0.479025 -4.1054 -195.075 -3.92051 -67.5346 -1.25156 -0.771724 -1.26866 -24.1183 -769.045 -33.224 -253.335 -10.9597 -24.1837 -10.6766 -82.4262 1026.94 -65.0844 365.73 -21.7692 -43.3357 -23.0459 138.486 -311.936 -1356.79 -0.00905596 -0.0153667 -0.0209473 0.168033 0.0212672 -0.161324 -0.169946 -0.100498 -0.0488937 -0.0828601 -0.0253868 -0.694321 -0.16848 -0.206358 -0.140865 -0.109666 0.721187 1.27632 0.181953 0.961405 0.0486288 6.43313 1.36633 2.21098 0.167186 1.29318 -1.62203 0.835411 -0.622222 0.644727 -0.422583 -2.33926 -0.915999 -0.709636 -0.297087 -0.755083 -0.3072 -0.189887 -22.8083 -3.63774 -7.06306 -1.18937 -3.04366 -1.22308 -1.99403 -18.9789 -22.7196 -5.29582 -7.76118 -17.0997 -7.6743 -1.08883 185.192 26.9035 63.0761 9.12972 3.93514 9.18973 22.0323 -28.4666 -138.911 -0.0100089 -0.0177996 -0.0180338 0.160908 0.0254567 -0.158178 -0.176202 -0.0978056 -0.0511948 -0.0806383 -0.0268972 -0.736916 -0.163902 -0.221252 -0.137055 -0.119018 0.660018 1.24077 0.163125 0.934722 0.0387196 6.20878 1.32853 2.13432 0.162051 1.24806 -1.74988 0.812113 -0.662727 0.626807 -0.445626 -2.37433 -0.891459 -0.723274 -0.289128 -0.734835 -0.298969 -0.195729 -23.5138 -3.5389 -7.31321 -1.15705 -2.96133 -1.18985 -2.08741 -17.726 -22.0869 -4.90571 -7.545 -16.6252 -7.46057 -0.976866 179.2 26.1595 61.0413 8.87718 3.81676 8.93562 21.3259 -28.5877 -140.192 0.184915 0.0225961 0.999208 0.478976 0.586889 -1.15238 3.08157 -0.0185461 1.00874 0.093437 0.592058 0.927912 0.0189228 0.0478255 0.292161 -0.0715768 -43.4133 0.19512 -14.0357 0.8783 -7.98249 17.3402 1.37706 4.41946 1.69315 2.56163 -40.4588 0.969702 -13.3024 0.495603 -8.54833 38.5692 -0.147862 12.7085 -0.045372 0.820248 -0.0577428 4.13568 29.4378 0.407674 4.1995 0.147455 6.28763 0.125764 -2.41009 1413.71 -3.13817 462.313 -1.04971 -17.5433 -0.957706 148.283 471.372 26.1296 132.984 7.24806 31.7998 8.0392 28.3405 429.248 1483.57 0.178287 0.0180398 0.975625 0.462446 0.576997 -1.12276 2.98382 -0.0180415 0.976662 0.0908203 0.573158 0.817836 0.0183902 0.0183133 0.283998 -0.0865606 -42.3023 0.189538 -13.6775 0.8538 -7.77976 16.8017 1.33863 4.2773 1.64603 2.47856 -39.5594 0.942778 -13.0081 0.481568 -8.35649 37.3989 -0.143842 12.3224 -0.0441396 0.797294 -0.0561687 4.00973 26.8112 0.396201 3.47808 0.143313 6.11195 0.122217 -2.54594 1376.59 -3.04727 450.189 -1.01922 -17.0534 -0.929855 144.404 457.28 25.4009 128.949 7.04525 30.9152 7.81479 27.4339 416.519 1436.76 0.212321 -0.677487 0.223365 5.15697 4.67221 -3.78094 3.52865 0.208289 1.11981 0.267294 0.776222 -29.7618 -0.252374 -10.0344 -0.0658988 -6.03453 -9.79623 8.34315 -3.24802 6.55672 -1.57066 185.799 8.11894 63.4558 4.06825 39.4399 -332.21 -4.99112 -106.742 -2.88577 -63.9846 44.6702 1.77818 14.4182 0.628994 2.30387 0.596018 4.48402 -968.646 -5.47246 -325.442 -1.89676 -1.68187 -1.8729 -110.182 310.968 -173.104 103.505 -59.076 -135.839 -56.7728 34.2634 5027.38 171.749 1704.81 66.8265 91.4141 62.77 587.252 504.648 -551.228 0.187087 -0.70809 0.264701 4.97423 4.62471 -3.70364 3.26671 0.2025 1.03396 0.259618 0.721654 -30.006 -0.245542 -10.113 -0.0649361 -6.08171 -10.515 8.10952 -3.49004 6.37127 -1.72816 179.956 7.88488 61.4655 3.94859 38.2075 -325.949 -4.86366 -104.767 -2.81573 -62.8039 42.0397 1.72876 13.5535 0.611524 2.23774 0.579453 4.20413 -964.943 -5.32429 -324.145 -1.8454 -1.65395 -1.82222 -109.707 322.983 -168.256 107.555 -57.4223 -131.996 -55.1826 35.6462 4875.96 166.832 1653.53 64.9217 88.7607 60.9786 569.629 478.849 -612.886 -0.168131 -0.135655 -1.19539 0.269541 1.29515 0.367656 -3.00697 0.118523 -1.0261 0.085498 -0.63582 -5.95667 0.0535609 -2.22998 0.118964 -1.37715 44.5995 1.93843 14.8742 0.870154 8.58417 10.0741 0.479881 3.10252 0.312606 1.93655 -93.0677 -1.06282 -30.8257 -2.03192 -18.5549 -40.1751 1.00773 -13.6243 0.34196 0.715246 0.350415 -4.6656 -193.859 1.12878 -69.9219 0.359659 2.51696 0.395054 -26.7595 -1249.45 -40.8278 -417.488 -13.9168 -19.7954 -13.2526 -139.592 283.873 9.85191 89.8812 3.1764 7.02977 3.38939 26.787 -476.655 -1878.09 -0.167443 -0.141468 -1.15428 0.253804 1.2754 0.3531 -2.9593 0.115147 -1.00961 0.0830323 -0.625447 -5.99878 0.0520056 -2.2374 0.115541 -1.38067 43.2196 1.88346 14.4137 0.844933 8.31656 9.64044 0.46534 2.96485 0.302113 1.85165 -91.0779 -1.03389 -30.1683 -1.97688 -18.1592 -39.3819 0.978983 -13.354 0.332207 0.694558 0.340426 -4.57242 -192.971 1.09597 -69.4824 0.349164 2.44447 0.383595 -26.5195 -1212.23 -39.674 -405.049 -13.5243 -19.227 -12.8778 -135.43 273.118 9.55567 86.4243 3.08065 6.80077 3.28775 25.7204 -466.32 -1842.75 0.0095098 0.00683285 0.0840421 0.065653 -0.0893018 -0.090236 0.166413 -0.208874 0.0756161 0.0365963 0.0428174 0.291715 -0.290291 0.137973 0.277424 0.0747926 -3.21548 -1.38594 -0.918983 -0.282231 -0.608203 2.34196 6.4101 0.539497 3.53601 0.233634 6.53487 9.86204 2.26733 7.54158 1.26271 2.19042 -1.83383 0.907888 -0.591561 0.324361 -0.615623 0.417963 9.43472 -6.29012 4.02921 -2.00768 6.01605 -2.15831 1.93077 92.2028 26.6741 27.8674 9.27028 5.53826 9.07915 7.37483 62.7099 114.584 16.6124 37.4163 63.2781 37.8691 2.69648 25.6469 100.342 0.00908814 0.00624338 0.082121 0.0635406 -0.0861978 -0.0879979 0.160462 -0.203216 0.0730852 0.0355991 0.0413655 0.275047 -0.282427 0.131309 0.269895 0.0710065 -3.13515 -1.34842 -0.896361 -0.274615 -0.593123 2.27254 6.23636 0.522889 3.44014 0.226105 6.3327 9.59463 2.19752 7.33709 1.22346 2.1184 -1.78416 0.879051 -0.57554 0.315523 -0.598949 0.405217 8.98915 -6.11971 3.85663 -1.95329 5.85278 -2.09983 1.85725 89.8343 25.952 27.1558 9.01932 5.38879 8.83337 7.18966 60.9042 111.478 16.1267 36.4021 61.5626 36.8427 2.61152 24.8406 96.9457 0.371957 -0.265696 1.48717 1.75158 0.745654 -1.47494 6.35593 0.101596 2.14989 0.197508 1.31021 -11.5625 0.14988 -4.24755 0.125328 -2.76852 -60.4921 2.27418 -19.1688 2.63132 -10.6506 65.9267 7.67655 21.3793 4.69757 13.2798 -54.6576 0.716449 -19.392 0.255674 -12.9475 81.6302 0.910666 27.5441 0.250875 1.7559 0.319877 9.37009 -374.576 3.14822 -133.413 1.0636 2.59876 1.06879 -50.2972 1843.1 -43.5211 596.18 -15.0683 -49.8354 -13.3674 186.43 1862.88 152.914 610.408 55.9256 95.3878 52.9265 196.482 932.4 2083.97 0.356901 -0.270036 1.45678 1.69243 0.744738 -1.44004 6.13853 0.0987037 2.07646 0.191906 1.2655 -11.4929 0.145545 -4.21355 0.121635 -2.74217 -59.0299 2.20978 -18.7099 2.55662 -10.3996 63.8939 7.45986 20.7181 4.5644 12.8702 -53.8569 0.696048 -19.0931 0.247221 -12.7324 79.0095 0.884761 26.6604 0.24371 1.70613 0.31078 9.06968 -369.569 3.05709 -131.509 1.03277 2.52204 1.03784 -49.5027 1796.26 -42.2876 581.09 -14.641 -48.4188 -12.988 181.752 1807.27 148.6 592.16 54.3495 92.6869 51.4339 190.591 903.446 2007.27 -0.00163511 -0.00459745 0.00759772 0.00376168 -0.0433353 0.0168775 -0.0293999 0.0166639 -0.00842669 0.0447565 0.000107198 -0.19774 -0.288279 -0.0668959 -0.164256 -0.0338103 -0.329822 -0.412913 -0.115058 -0.955994 -0.104232 0.142812 2.64071 0.0374072 1.36841 0.0631084 2.93954 -0.0492526 1.09356 0.0171338 0.722116 -0.387414 0.144206 -0.117573 0.063059 0.388077 0.0605882 -0.0323382 -6.25385 -6.02263 -2.107 -2.01989 -3.4324 -1.9818 -0.714151 10.6078 8.82758 3.64778 2.70501 20.4075 2.59668 1.30036 4.16094 51.9502 1.19753 19.0093 26.9305 19.184 0.271521 -4.51239 -28.1767 -0.00181411 -0.00500907 0.00793645 0.0031477 -0.0412395 0.0160931 -0.0305294 0.016189 -0.00884706 0.0434922 -0.000297308 -0.203487 -0.280219 -0.0687939 -0.159668 -0.0351337 -0.332339 -0.401438 -0.115763 -0.929328 -0.103688 0.128815 2.56644 0.0329459 1.32985 0.0592354 2.82714 -0.0478962 1.05284 0.0166107 0.695788 -0.39353 0.140095 -0.119982 0.0612674 0.377114 0.0588647 -0.0333647 -6.31437 -5.85424 -2.12675 -1.96342 -3.33653 -1.9264 -0.720541 10.5612 8.58226 3.62932 2.62989 19.8382 2.52457 1.29197 3.84789 50.4891 1.0969 18.4746 26.1717 18.6445 0.240448 -4.53341 -28.2393 -0.0990273 -0.133652 -0.568565 1.00224 0.680132 -0.32814 -1.78921 0.0282454 -0.606598 0.0885472 -0.399507 -5.91185 -0.035704 -2.09426 0.144222 -1.36942 21.2927 0.56361 7.39895 0.725777 4.0477 38.0292 -2.51405 13.1328 -1.7528 8.52722 -48.156 -1.54619 -15.0419 0.911994 -8.77464 -23.9808 0.240781 -8.09812 0.0736095 0.745692 0.0773508 -2.75478 -192.317 -0.773539 -66.8047 -0.256049 2.9956 -0.261677 -24.0183 -600.493 -11.1491 -206.458 -3.95965 -14.7513 -3.98395 -73.1953 1084.77 -43.3655 370.837 -14.7159 -29.7003 -14.9717 129.952 -284.93 -1306 -0.102734 -0.145536 -0.539175 0.960707 0.686757 -0.326285 -1.79701 0.0273916 -0.609015 0.0858057 -0.400084 -6.08304 -0.0347501 -2.14812 0.139707 -1.39879 20.4463 0.547336 7.10771 0.704312 3.88215 36.7145 -2.44779 12.6815 -1.70699 8.23786 -47.7161 -1.50477 -14.9243 0.884164 -8.71191 -23.8267 0.233476 -8.04473 0.0713506 0.722469 0.0750005 -2.73603 -194.188 -0.752866 -67.3583 -0.249212 2.90146 -0.254685 -24.1576 -579.035 -10.8278 -199.116 -3.84561 -14.3171 -3.86936 -70.617 1049.76 -42.2285 358.904 -14.3299 -28.9298 -14.5785 125.794 -281.574 -1296.31 -0.00109798 -0.00329905 0.0171565 0.0349891 -0.301317 0.141356 -0.0208279 -0.0444398 -0.0123786 -0.0771633 -0.01524 -0.146039 0.00287471 -0.0505464 -0.131713 -0.0430138 -0.713563 0.722721 -0.194543 0.80667 -0.0299357 1.3352 -1.5147 0.39502 -1.71128 0.1938 19.9508 -2.56575 6.25162 -1.51851 3.71233 -0.28278 -0.394035 -0.142668 -0.130431 -0.684062 -0.145601 -0.0795319 -4.67267 0.0593159 -1.59816 0.000975517 -2.76253 -0.0174038 -0.565139 22.1026 -14.8257 6.48631 -4.66964 -16.5474 -4.688 1.56243 38.3373 -28.6193 11.8949 -10.2154 -32.4843 -11.2236 3.41843 -3.37499 -21.2099 -0.00137527 -0.00393599 0.0173963 0.0333538 -0.29182 0.137038 -0.0229759 -0.0432227 -0.0129515 -0.0750466 -0.0153772 -0.15726 0.00278619 -0.054249 -0.128082 -0.0448933 -0.708513 0.702611 -0.194079 0.784223 -0.0321156 1.28545 -1.47317 0.379746 -1.66421 0.185768 19.36 -2.49494 6.06569 -1.47664 3.60181 -0.299078 -0.383243 -0.146826 -0.126862 -0.665297 -0.141613 -0.0800763 -4.86323 0.0574865 -1.66085 0.000888375 -2.68636 -0.016983 -0.585334 21.7932 -14.4131 6.408 -4.53969 -16.0869 -4.55751 1.55322 37.0305 -27.8347 11.4823 -9.93544 -31.5909 -10.9156 3.29507 -3.4952 -21.8195 0.0972367 0.0934547 0.610557 -0.40522 0.276694 -0.561276 1.67586 -0.114265 0.581306 -0.0491456 0.313514 3.90631 0.197816 1.0056 0.212716 0.540249 -26.7117 -0.363498 -9.06339 -0.0148664 -5.44493 -15.4951 3.42324 -6.2452 2.40895 -3.94848 -18.4914 1.05363 -5.23385 0.313989 -3.14999 21.6454 -0.948633 7.43514 -0.366457 -0.378394 -0.330157 2.6307 122.217 4.15962 34.5804 1.3942 4.47375 1.34327 7.37923 876.749 10.1841 296.391 2.24143 2.2989 2.98847 101.833 -444.574 60.8494 -169.442 19.1901 42.9084 19.4141 -71.4442 248.459 1017.92 0.0949842 0.0919515 0.592415 -0.392937 0.267232 -0.545 1.63313 -0.111067 0.566444 -0.0477539 0.305588 3.82048 0.192332 0.985252 0.20682 0.529802 -25.9432 -0.353191 -8.80272 -0.0142823 -5.28829 -15.0447 3.32859 -6.06492 2.34233 -3.83458 -17.9179 1.02439 -5.06849 0.305346 -3.05047 21.0766 -0.922074 7.23956 -0.356199 -0.367658 -0.32091 2.56134 119.293 4.04431 33.7773 1.35555 4.34975 1.30604 7.22707 851.801 9.89649 287.958 2.1777 2.2312 2.90398 98.9369 -431.834 59.1678 -164.603 18.6606 41.7223 18.878 -69.4137 241.834 991.286 -0.00166405 -0.000629166 -0.0119984 0.00893639 -0.0118525 0.0122312 -0.0274602 6.57722e-05 -0.00122706 0.0770593 0.00598902 -0.026734 -0.137345 0.0138551 0.143209 0.0416947 0.531333 -0.00311588 0.175524 -0.38186 0.0902147 0.322832 -1.30789 0.313753 -0.553466 0.418374 0.833732 -0.625501 0.19608 0.211383 0.0941666 -0.340208 0.000515916 -0.0479433 0.00173094 0.636492 0.00405788 0.0291613 -0.857965 -2.94897 0.2028 -0.98579 3.07451 -0.986859 0.39879 -17.6404 0.0541749 -5.84719 0.173712 8.4286 0.0839548 -1.92495 8.74324 -23.5681 6.63808 -8.70017 -9.94952 -8.14553 4.70328 -3.74751 -14.4655 -0.00160818 -0.000585774 -0.0116947 0.0087121 -0.0115686 0.0119092 -0.0266208 6.39803e-05 -0.0011656 0.0749365 0.00584068 -0.025438 -0.133561 0.01366 0.139264 0.0406581 0.517289 -0.00302854 0.170887 -0.371338 0.0878486 0.314333 -1.27185 0.305241 -0.538212 0.406928 0.812261 -0.608266 0.191179 0.205564 0.0918743 -0.33015 0.000501869 -0.0463939 0.00168331 0.618958 0.00394614 0.0284342 -0.822315 -2.86772 0.201219 -0.95863 2.98982 -0.95967 0.38914 -17.1676 0.0526493 -5.69049 0.168915 8.19634 0.081631 -1.87338 8.50949 -22.9187 6.45759 -8.46044 -9.67531 -7.92108 4.5745 -3.63861 -14.0288 -0.248627 -0.0264125 -1.50017 -0.813676 0.275657 1.32498 -4.48318 0.0251583 -1.39675 -0.00390796 -0.830393 -1.10645 -0.0602927 -0.480748 0.135992 -0.363925 56.9668 -1.31074 20.1168 -1.60778 11.7265 -31.1026 2.00939 -10.5075 0.63443 -5.65946 -18.8021 0.0400214 -6.06216 0.0484677 -3.39028 -60.6523 0.169019 -19.393 0.094964 -0.128414 0.109804 -5.91192 -35.052 -1.28788 -14.0604 -0.443088 2.87326 -0.401066 -6.24473 -1622.22 21.2458 -564.583 9.60467 26.6438 8.34194 -204.617 -891.881 33.2459 -301.033 15.9891 8.35868 12.5235 -103.02 -729.451 -2105.43 -0.241217 -0.0243929 -1.45993 -0.790061 0.265971 1.28905 -4.35452 0.0244783 -1.35654 -0.0037773 -0.806469 -1.04855 -0.0586074 -0.458351 0.132266 -0.348394 55.4168 -1.27443 19.5691 -1.56326 11.4075 -30.2221 1.95433 -10.21 0.617207 -5.49869 -18.2122 0.0389267 -5.87117 0.0472385 -3.28249 -58.934 0.164484 -18.8429 0.0923861 -0.124665 0.106818 -5.7437 -33.5042 -1.25189 -13.4788 -0.430706 2.79453 -0.389843 -6.00778 -1577.87 20.6567 -549.145 9.3387 25.9056 8.11081 -199.019 -866.846 32.3359 -292.583 15.5506 8.13344 12.1805 -100.129 -708.92 -2045.1 -0.00969626 -0.0162111 -0.0195559 0.179204 -0.0239244 -0.162923 -0.172771 -0.0610407 -0.0682058 -0.0887672 -0.0387176 -0.696801 -0.0194055 -0.262806 -0.0905812 -0.163028 0.781897 0.485742 0.258205 0.767469 0.0820479 7.34786 0.914944 2.58707 0.12106 1.64845 1.52412 -1.79955 0.656126 -0.719649 0.477412 -2.28539 -0.53972 -0.856015 -0.179725 -0.785069 -0.200785 -0.349654 -22.1365 -0.408101 -8.02879 -0.128974 -1.91183 -0.161216 -3.11167 -23.7255 -9.94503 -7.86582 -3.30516 -15.6802 -3.30266 -2.58499 226.256 20.0421 78.6233 8.02368 3.52243 7.0444 28.5364 -26.8041 -131.198 -0.0100101 -0.0171618 -0.01764 0.172764 -0.0210639 -0.158975 -0.173047 -0.0593436 -0.0680051 -0.0863006 -0.038671 -0.706735 -0.0188573 -0.265286 -0.0880497 -0.164378 0.732057 0.471806 0.241636 0.745566 0.074082 7.11198 0.888624 2.50441 0.11725 1.59595 1.40982 -1.74877 0.613526 -0.699494 0.449356 -2.26607 -0.524712 -0.846976 -0.17473 -0.763251 -0.195196 -0.344866 -22.134 -0.396573 -8.01021 -0.125331 -1.8584 -0.156663 -3.09361 -22.4904 -9.65972 -7.45485 -3.21027 -15.2327 -3.2079 -2.44871 219.283 19.4662 76.2053 7.79326 3.41492 6.84186 27.6627 -26.4438 -129.772 0.236503 -0.0159436 1.26589 0.843113 0.449674 -1.37602 3.98286 0.0731125 1.24353 0.129128 0.750529 -0.759078 0.0807312 -0.559071 0.0607319 -0.432805 -53.6245 1.4525 -18.0901 2.21251 -10.4466 28.8402 0.980754 10.7213 0.445802 6.72691 -32.6825 -0.349584 -10.9116 -0.166766 -7.47568 50.3956 0.628165 16.1051 0.200987 1.1205 0.203705 4.89063 -25.3562 1.74159 -15.0686 0.6012 1.30642 0.571719 -9.54263 1702.26 -28.9617 572.288 -10.5405 -43.7585 -9.67277 194.08 740.655 19.2043 266.47 6.66391 9.98585 6.21837 101.566 567.065 1799.67 0.227588 -0.0219238 1.23787 0.815181 0.44821 -1.34251 3.85377 0.0711175 1.20276 0.125591 0.725906 -0.877032 0.0785055 -0.590173 0.0589997 -0.448946 -52.3042 1.41272 -17.6442 2.15184 -10.1904 27.9716 0.953328 10.4015 0.432892 6.52689 -32.1841 -0.340337 -10.7453 -0.162782 -7.35117 48.8513 0.611026 15.609 0.195501 1.08981 0.198143 4.73807 -27.6616 1.69358 -15.6595 0.584633 1.26915 0.555943 -9.61823 1658.95 -28.1682 557.718 -10.2519 -42.5576 -9.40779 189.134 719.092 18.6693 258.748 6.47824 9.70103 6.04511 98.6446 550.19 1741.03 -15 -0.0438492 -0.0349055 -0.384306 -0.229525 0.502403 0.342226 -0.775929 0.174981 -0.236952 -0.0100315 -0.131609 -1.49819 -0.076373 -0.422038 -0.261695 -0.226323 14.4322 2.67324 5.29379 0.122365 3.46438 -8.8356 -8.1234 -2.72593 -5.56904 -1.53399 -36.1937 1.48927 -11.0342 -1.53903 -6.38591 -10.312 1.54153 -3.24823 0.464894 -0.100515 0.492014 -0.950958 -48.4319 -1.65692 -14.4803 -0.609653 -5.66501 -0.570508 -3.71631 -406.356 -51.4234 -144.727 -19.4985 -3.65909 -17.8495 -54.5368 -255.242 -157.237 -81.1973 -50.8274 -108.251 -51.0358 -24.1131 -121.859 -478.936 -0.0422821 -0.033073 -0.374454 -0.222415 0.487085 0.333182 -0.751349 0.17016 -0.229355 -0.009744 -0.127336 -1.43807 -0.0742563 -0.404124 -0.254456 -0.216304 14.0481 2.59959 5.15243 0.11913 3.37165 -8.5768 -7.89906 -2.64566 -5.41516 -1.4886 -35.1425 1.44823 -10.7121 -1.49646 -6.19911 -9.9993 1.49906 -3.1492 0.45209 -0.097646 0.478462 -0.921568 -46.6898 -1.611 -13.9453 -0.592761 -5.50832 -0.554697 -3.56851 -395.406 -50.0065 -140.821 -18.9612 -3.56077 -17.3577 -53.0615 -247.909 -152.894 -78.8592 -49.4237 -105.26 -49.6264 -23.4144 -118.247 -464.241 0.109489 0.143044 0.655894 -0.981852 -0.930561 0.380759 1.97462 -0.15071 0.706194 -0.174222 0.471573 6.13776 0.181673 1.73708 0.113953 0.948361 -26.1722 -1.06976 -8.65848 -0.760797 -4.94253 -37.2346 4.70534 -13.5073 3.25893 -9.14285 62.8966 4.02348 19.6194 2.76973 10.7548 26.5026 -1.29597 9.2874 -0.46032 -1.48506 -0.451722 3.41757 194.78 3.8797 58.4851 1.27495 2.46895 1.21484 15.2696 785.554 24.0526 260.698 8.76864 17.5251 7.86679 86.1678 -1060.99 80.4787 -375.953 25.44 55.3057 27.7084 -140.942 315.578 1369.51 0.111487 0.150944 0.626385 -0.943882 -0.923742 0.376525 1.96473 -0.146292 0.701695 -0.169048 0.467655 6.2169 0.176871 1.77221 0.111075 0.972208 -25.2195 -1.03782 -8.3426 -0.737717 -4.75913 -35.9977 4.58004 -13.0638 3.1724 -8.8466 61.7907 3.91402 19.2886 2.69439 10.5849 26.1676 -1.2579 9.16429 -0.446812 -1.44082 -0.438423 3.36837 194.617 3.77706 58.6135 1.24126 2.40641 1.18279 15.4321 759.223 23.34 251.95 8.51018 16.9994 7.63361 83.2702 -1027.68 78.3455 -364.217 24.7698 53.8451 26.9749 -136.585 310.391 1351.34 -0.02745 -0.0457702 -0.0569429 0.517432 -0.0613531 -0.468915 -0.515273 -0.0257593 -0.161377 0.00488873 -0.0951601 -2.0705 -0.0762574 -0.649475 0.0867864 -0.390212 1.95335 0.211199 0.649043 0.153893 0.331223 19.8104 -0.100105 6.61474 -0.471899 3.91576 4.16096 -1.59886 0.785156 -0.482548 0.290183 -7.09322 -0.244955 -2.27103 -0.0852557 0.0356927 -0.0718984 -0.695202 -68.0405 -1.65285 -21.8067 -0.551311 1.85987 -0.528294 -6.68932 -51.3397 -4.0327 -17.0898 -1.21621 -2.90761 -1.70719 -5.67921 570.29 0.072013 190.516 0.36573 -6.84316 0.287278 63.7916 -86.3217 -418.382 -0.0303692 -0.0532397 -0.0482305 0.495548 -0.0450988 -0.45996 -0.534513 -0.0252095 -0.168086 0.00463555 -0.0992979 -2.20212 -0.0742367 -0.694495 0.0843161 -0.4173 1.77322 0.20323 0.588958 0.148321 0.295951 19.1206 -0.0989438 6.38435 -0.460774 3.77886 3.52132 -1.55677 0.58802 -0.470381 0.17658 -7.20198 -0.239661 -2.30994 -0.0833781 0.0336314 -0.0703997 -0.70993 -70.2428 -1.60905 -22.5654 -0.53669 1.80691 -0.514316 -6.95856 -47.692 -3.88358 -15.8727 -1.16956 -2.80395 -1.64738 -5.27282 551.862 0.0398719 184.359 0.345281 -6.69007 0.269201 61.7293 -86.7107 -422.469 0.293404 -0.00830558 1.78584 1.27962 -0.730803 -1.56407 4.87482 0.0352312 1.71567 0.0104626 1.03255 -0.522005 -0.000201641 0.0422654 -0.169822 -0.0278188 -77.6813 1.46896 -25.0904 1.84694 -14.3467 46.2896 -0.302247 14.1009 0.197006 8.1953 49.8203 -1.75885 14.9224 -0.371598 7.81007 60.9521 0.30521 21.0846 0.110038 0.150541 0.0893506 7.53818 -18.5935 -0.00526666 -1.55509 -0.0105219 -3.65707 -0.0182364 2.58636 2530.59 -29.9154 827.036 -10.78 -37.3637 -9.86133 264.767 1258 -2.38868 396.654 -3.75974 6.5001 -1.29572 117.346 678.011 2201.36 0.279416 -0.0232451 1.75192 1.23153 -0.686373 -1.52926 4.69115 0.0342327 1.65191 0.0100204 0.994153 -0.833436 -0.000237372 -0.0676312 -0.165546 -0.0924517 -75.8715 1.42768 -24.5096 1.79493 -14.0182 44.7808 -0.295626 13.6338 0.189948 7.92139 47.6118 -1.71103 14.231 -0.362765 7.42528 58.86 0.296568 20.3658 0.106931 0.145107 0.0868156 7.28441 -25.0796 -0.00600837 -3.84778 -0.0105223 -3.56497 -0.018037 1.73475 2468.01 -29.0736 806.641 -10.4768 -36.31 -9.58382 258.275 1219.1 -2.3539 384.297 -3.6673 6.29138 -1.27041 113.628 655.88 2117.93 -0.193604 0.425575 -0.26767 -3.33886 -4.9992 3.24215 -3.2469 -0.244802 -1.14279 -0.327824 -0.670836 18.6595 -0.153331 6.12714 -0.227393 3.87098 11.4204 -2.17997 2.71479 -1.10214 1.20826 -120.328 -2.5086 -41.9814 -0.727952 -26.5783 354.723 -1.15006 112.489 0.373468 66.6795 -41.2312 -2.08834 -14.2656 -0.68882 -2.81665 -0.729266 -5.11791 606.923 -3.28868 200.374 -1.14046 -4.74131 -1.17581 65.4371 -359.377 44.7926 -97.3097 16.638 22.2595 15.2076 -18.0902 -3256.13 -61.6036 -1120.16 -30.9176 -24.7866 -26.2131 -396.41 -466.526 -138.209 -0.177394 0.441516 -0.286972 -3.22409 -4.9073 3.16802 -3.06509 -0.238042 -1.08047 -0.318635 -0.633748 18.743 -0.149068 6.15772 -0.220676 3.88421 11.6614 -2.11754 2.8262 -1.06882 1.28772 -116.607 -2.43346 -40.6895 -0.703486 -25.7646 346.59 -1.11313 109.937 0.36837 65.1723 -39.311 -2.03067 -13.6108 -0.669798 -2.73771 -0.709132 -4.88939 603.112 -3.19725 199.161 -1.10876 -4.60091 -1.14312 65.0727 -361.05 43.5092 -98.5074 16.1632 21.5847 14.7724 -18.898 -3159.21 -59.7991 -1086.9 -30.0293 -24.0253 -25.4552 -384.685 -447.013 -91.3025 -0.127325 -0.111961 -0.819405 0.375379 0.058292 0.533588 -2.28281 0.0762146 -0.720406 0.00779436 -0.388907 -4.94238 -0.00820482 -1.54224 -0.0771557 -0.804479 30.5411 2.25115 10.1671 1.17958 5.70745 14.0551 -1.59361 4.74669 -1.26667 3.02587 -4.48538 0.346791 -1.94135 0.155934 -1.05998 -30.5248 0.642592 -9.83081 0.189192 0.0351949 0.226053 -3.04059 -161.126 -0.199131 -51.4641 -0.09538 -1.7053 -0.0302291 -15.7292 -855.319 -45.2176 -285.447 -14.372 -24.4612 -14.849 -95.2612 396.288 -28.8792 133.355 -8.91837 -22.2622 -9.30177 45.2506 -362.308 -1461.62 -0.128057 -0.11915 -0.787996 0.356101 0.0737369 0.514134 -2.2577 0.0739921 -0.713207 0.00745487 -0.385858 -5.02802 -0.00806934 -1.57378 -0.0752022 -0.826886 29.5357 2.18746 9.83202 1.14575 5.51647 13.5 -1.55128 4.55987 -1.23392 2.90863 -4.97271 0.336974 -2.09198 0.150798 -1.1537 -30.0204 0.623794 -9.67267 0.183609 0.0331137 0.219454 -2.99472 -161.476 -0.1956 -51.6444 -0.0934189 -1.66204 -0.0300483 -15.8299 -828.712 -43.9408 -276.562 -13.9662 -23.7627 -14.4295 -92.2923 382.219 -28.1131 128.629 -8.68244 -21.689 -9.05535 43.6516 -355.325 -1438.96 0.0168168 0.0147243 0.128257 -0.265406 0.0737008 -0.0374892 0.300974 -0.069501 0.0811149 -0.0791215 0.0258862 0.671056 -0.148702 0.13092 -0.165309 0.0196783 -4.87634 0.315933 -1.68339 0.487939 -0.952763 -9.45737 0.119195 -3.09082 0.308799 -1.74565 -5.30969 3.19423 -1.93387 1.78651 -1.22821 3.99114 -0.607557 1.16289 -0.210338 -0.690217 -0.191756 0.276523 22.1702 -3.22034 5.38343 -1.11416 -3.57302 -1.01377 0.438028 139.533 -5.75192 47.6997 -1.98021 -9.10591 -2.03302 16.6821 -253.147 1.69559 -83.3454 0.365349 4.99397 0.544405 -27.1067 46.9042 195.715 0.0175741 0.0173167 0.122144 -0.255748 0.0666431 -0.0349395 0.303477 -0.0675921 0.0824805 -0.0769369 0.0273421 0.717699 -0.144653 0.149013 -0.160749 0.0321618 -4.69378 0.307681 -1.62088 0.474953 -0.916566 -9.15705 0.116191 -2.99235 0.300703 -1.68948 -4.98028 3.10876 -1.81958 1.73888 -1.1577 3.97666 -0.590868 1.16269 -0.204562 -0.671158 -0.186484 0.279529 22.9743 -3.13265 5.70653 -1.08382 -3.47444 -0.986156 0.58295 134.789 -5.60198 46.0842 -1.92857 -8.86367 -1.97989 16.1213 -245.5 1.65368 -80.824 0.356768 4.86349 0.531015 -26.2842 46.4563 195.417 -0.297186 0.201615 -1.14992 -1.29668 -1.08768 1.33332 -5.08132 0.0092906 -1.84093 -0.0529839 -1.20876 8.75975 -0.0566753 2.7535 0.0949558 1.56655 46.7597 -0.283402 15.2154 -1.08175 8.29783 -48.8141 -6.32544 -16.0637 -3.77799 -10.0324 79.4312 0.093548 27.0386 0.748326 16.8807 -65.2733 0.0477484 -23.0721 0.0473431 -0.504545 0.00975741 -8.56495 283.629 -1.16139 91.0297 -0.458526 2.11735 -0.392549 28.0269 -1424.56 3.71 -468.875 1.00491 19.1932 0.337848 -152.368 -1379.42 -125.313 -456.399 -45.252 -76.2788 -42.7985 -150.092 -745.642 -1703.03 -0.285859 0.203617 -1.12504 -1.25384 -1.07024 1.30018 -4.91355 0.00906968 -1.78084 -0.0514456 -1.16975 8.67951 -0.0549943 2.73152 0.0924352 1.55586 45.6016 -0.27487 14.8402 -1.05073 8.09626 -47.3267 -6.14734 -15.5735 -3.67122 -9.7271 77.6854 0.0912104 26.4415 0.728312 16.5046 -63.2295 0.0467442 -22.3536 0.0461314 -0.489954 0.00959897 -8.30072 279.248 -1.12684 89.6701 -0.444982 2.06105 -0.380859 27.64 -1387.79 3.59378 -456.795 0.972343 18.6406 0.324133 -148.457 -1338.57 -121.787 -442.876 -43.9793 -74.125 -41.5942 -145.639 -722.932 -1643.47 0.0097859 0.0159367 0.0220109 -0.190937 0.0381357 0.166368 0.172919 0.0631068 0.0640177 0.10602 0.0395127 0.68232 -0.112712 0.257547 0.0414298 0.158397 -0.920836 -1.09943 -0.361319 -1.45511 -0.21916 -7.49147 -1.24679 -2.42306 -0.617597 -1.50287 -2.55573 -0.0962096 -1.13273 0.325702 -0.689318 2.26588 0.551475 0.812814 0.179066 0.925317 0.208139 0.308954 21.5478 -2.34517 7.81773 -0.689618 0.872924 -0.757415 3.0233 29.2532 23.5053 10.9174 8.10387 31.0998 7.43022 4.4133 -220.738 -26.8549 -72.7193 -9.98423 -13.9023 -8.55615 -23.6292 26.3189 128.166 0.0101682 0.0170682 0.0197842 -0.184105 0.0344919 0.162619 0.173779 0.0613637 0.0641414 0.103083 0.0395786 0.696162 -0.109516 0.261347 0.0403045 0.16059 -0.860727 -1.06838 -0.339733 -1.41405 -0.206088 -7.25248 -1.21094 -2.34524 -0.599601 -1.45463 -2.39634 -0.0934482 -1.07152 0.316707 -0.652187 2.25197 0.536242 0.806701 0.174126 0.899682 0.202388 0.305943 21.6325 -2.27869 7.82877 -0.670039 0.849209 -0.735938 3.01569 27.7025 22.8415 10.3673 7.87509 30.2222 7.22036 4.20786 -213.982 -26.0845 -70.4869 -9.69757 -13.4992 -8.3098 -22.8989 26.0122 127.064 0.0978481 0.132374 0.556125 -0.997611 -0.60101 0.299384 1.76816 -0.0175267 0.534988 -0.105139 0.329009 5.85643 0.0369932 1.65595 -0.201811 0.998497 -20.8244 -0.25123 -7.27778 -0.329393 -3.91377 -37.8536 2.28663 -13.4538 1.45852 -8.62976 42.605 1.3396 13.1973 0.200499 7.28062 23.6998 -0.14564 7.43023 -0.0468967 -0.893626 -0.0411107 2.1615 190.526 0.801173 57.1883 0.266114 -4.23366 0.253569 14.858 587.262 5.2522 202.692 2.55747 7.25974 2.22964 72.404 -1079.76 39.0565 -376.389 12.8637 24.1146 13.2166 -136.406 281.598 1291.86 0.101568 0.144246 0.527122 -0.956253 -0.609745 0.298302 1.77637 -0.0169695 0.539326 -0.101939 0.331499 6.02812 0.0360036 1.72159 -0.195705 1.03792 -19.9918 -0.243598 -6.99015 -0.318895 -3.7521 -36.5445 2.22666 -12.9939 1.42084 -8.33773 42.3159 1.3039 13.1298 0.197552 7.25865 23.5519 -0.140968 7.39478 -0.0453773 -0.866319 -0.0397634 2.15898 192.424 0.779733 58.0005 0.258998 -4.10531 0.2468 15.2482 566.185 5.09406 195.46 2.48223 7.03281 2.16358 69.8492 -1044.91 38.0386 -364.308 12.529 23.4984 12.8719 -132.071 278.32 1282.49 0.00108523 0.00326126 -0.0169759 -0.0346436 0.298255 -0.139908 0.0206062 0.0145906 0.00889248 0.0481267 0.00938229 0.144478 -0.142532 0.0377112 -0.02283 0.0217873 0.706153 -0.321351 0.268663 -0.737401 0.146766 -1.32193 1.96441 -0.443198 1.28363 -0.27137 -19.7477 1.77324 -5.69932 1.21023 -3.16085 0.279853 0.1297 0.111473 0.0494823 0.42692 0.0531146 0.0499468 4.62385 -2.98659 1.32375 -0.969145 -0.476777 -0.991982 0.296325 -21.8741 6.56665 -7.98613 2.22608 15.1225 2.18858 -3.12081 -37.9555 37.2457 -12.7753 13.1352 24.2885 13.439 -4.28923 3.34054 20.9919 0.0013638 0.00390144 -0.0172229 -0.0330158 0.288839 -0.135628 0.0227685 0.0142003 0.00956471 0.0468143 0.00968344 0.155788 -0.138575 0.0417847 -0.0221809 0.024264 0.701353 -0.312358 0.266161 -0.716873 0.145719 -1.27251 1.91042 -0.426577 1.24841 -0.261181 -19.1625 1.72438 -5.52864 1.17689 -3.06558 0.296305 0.126231 0.116519 0.0481546 0.415278 0.0516884 0.051319 4.81672 -2.90368 1.39436 -0.942241 -0.463219 -0.964445 0.324074 -21.5719 6.38286 -7.86658 2.1638 14.7015 2.12732 -3.06854 -36.6586 36.2222 -12.3382 12.7744 23.622 13.0697 -4.14166 3.46235 21.6112 0.159267 0.14806 1.08028 -0.431905 -1.17214 -0.205481 2.74041 -0.0466147 0.89474 -0.0231995 0.516593 6.16284 0.209879 2.0948 -0.0220529 1.32557 -47.2927 0.228921 -15.9201 0.289504 -9.48163 -16.5323 -0.665988 -5.10313 -0.464988 -3.25463 78.4411 2.83373 27.0632 1.04878 16.3105 35.3756 -0.344286 11.6711 -0.171779 -0.126851 -0.144733 3.77052 192.548 4.43248 65.058 1.45666 -0.394654 1.46101 22.3376 1552.62 -1.06131 522.101 -2.7813 -2.83945 -0.977955 177.35 -474.493 -17.6994 -150.991 -4.69007 -12.2904 -5.46473 -45.2121 405.951 1645.9 0.15454 0.143225 1.05097 -0.420544 -1.13837 -0.200191 2.66162 -0.0453298 0.868986 -0.0225697 0.501698 5.97645 0.204025 2.03153 -0.0214543 1.2857 -45.9932 0.222426 -15.4826 0.281337 -9.22114 -16.0849 -0.647849 -4.96536 -0.452319 -3.16669 76.2199 2.75483 26.2973 1.01954 15.849 34.3694 -0.334811 11.3389 -0.167039 -0.123456 -0.140746 3.6631 186.88 4.30885 63.144 1.41604 -0.383986 1.42026 21.6814 1509.77 -1.02904 507.694 -2.70303 -2.75801 -0.949876 172.456 -461.53 -17.2144 -146.871 -4.56242 -11.9536 -5.3154 -43.9817 394.467 1599 -0.00525821 -0.00199274 -0.0379008 0.0282253 -0.0374006 0.0385982 -0.0867623 -0.0271089 -0.0359883 -0.0923437 0.000733085 -0.0846167 -0.00239156 -0.0391888 -0.283536 0.0513574 1.67845 -0.032499 0.535117 0.212107 0.385668 1.0197 1.86561 0.52564 1.24521 0.461329 2.63099 -1.14602 1.0909 -1.66666 0.980769 -1.07487 -0.224105 -0.416824 -0.0736075 -0.764034 -0.0816128 -0.178407 -2.71495 -0.0514663 -1.1409 -0.0161557 -6.08882 -0.0395308 -0.537744 -55.7258 0.672498 -18.0429 0.108608 -4.76238 0.180084 -5.6652 27.6167 33.8078 12.5663 11.9486 22.6087 11.6438 6.35093 -11.8399 -45.7109 -0.00507956 -0.00185006 -0.0369471 0.0275215 -0.0365138 0.0375852 -0.0840928 -0.026362 -0.0349037 -0.0897988 0.000769012 -0.0804009 -0.00232542 -0.0374807 -0.275722 0.0503202 1.63421 -0.0315986 0.521042 0.206271 0.375445 0.992935 1.81423 0.511603 1.21092 0.448889 2.56356 -1.11444 1.06253 -1.62073 0.954765 -1.04295 -0.21793 -0.404571 -0.0715794 -0.742978 -0.0793641 -0.173234 -2.59969 -0.0500431 -1.09598 -0.0157088 -5.92103 -0.0384399 -0.518428 -54.2349 0.653859 -17.5606 0.105579 -4.63134 0.175086 -5.51406 26.8799 32.8768 12.2282 11.6196 21.9861 11.3231 6.17865 -11.4946 -44.3228 -0.166929 -0.0236368 -0.96384 -0.417548 -0.580663 1.19065 -3.01365 0.101563 -1.03329 0.0929522 -0.634732 -1.01333 -0.177316 -0.173273 0.0190105 -0.169698 36.5848 0.121657 12.4831 -0.593441 7.13928 -15.9752 -1.84529 -4.30616 -1.62387 -2.10521 39.6541 -0.118606 13.017 -0.00769287 7.81037 -40.7876 0.877198 -13.8931 0.308475 0.775816 0.326873 -4.84664 -32.3503 -3.76919 -7.29698 -1.29567 0.392949 -1.19366 -0.128623 -1041.66 -4.64368 -354.252 0.698451 8.77665 -0.373617 -123.622 -458.234 -37.9396 -133.811 -9.25997 -32.986 -11.6458 -31.2904 -490.642 -1438.86 -0.162747 -0.0239822 -0.936352 -0.406926 -0.563033 1.15731 -2.93432 0.0987491 -1.00606 0.0903697 -0.617998 -1.00652 -0.17244 -0.175548 0.018466 -0.169257 35.5583 0.118187 12.1329 -0.577188 6.93872 -15.5516 -1.79467 -4.19313 -1.57928 -2.05068 38.505 -0.11534 12.6395 -0.00756422 7.58386 -39.6967 0.852895 -13.5213 0.299931 0.754249 0.31782 -4.71684 -31.9063 -3.66554 -7.2453 -1.26004 0.381684 -1.16085 -0.175026 -1012.59 -4.51338 -344.368 0.679909 8.53678 -0.362577 -120.174 -445.919 -36.8985 -130.23 -9.0065 -32.08 -11.3264 -30.4647 -477.415 -1400.88 -0.00398741 -0.0112429 0.018271 0.0149959 -0.131486 0.0531613 -0.0723765 -0.054731 -0.0256157 -0.0947092 -0.0207952 -0.486635 0.00634965 -0.146474 -0.18022 -0.0819297 -0.756597 0.951243 -0.23116 1.29072 -0.0753971 0.602903 -1.71083 0.214078 -1.20524 0.131619 8.54175 0.0495604 2.36609 -0.0706281 1.15443 -0.963121 -0.481987 -0.334574 -0.160266 -0.83365 -0.168034 -0.121294 -15.4946 0.133492 -4.83939 0.0501529 -3.79466 0.0495447 -1.40172 23.2279 -19.299 7.32121 -7.0079 -26.2061 -6.35619 2.15122 18.4415 -35.0425 6.44656 -12.8246 -24.674 -12.9821 2.3867 -11.3293 -70.5312 -0.00441475 -0.0122194 0.0190072 0.013308 -0.125764 0.0510563 -0.0750696 -0.05321 -0.0264779 -0.0920713 -0.0211699 -0.500098 0.00617009 -0.151435 -0.175154 -0.0850873 -0.760708 0.92417 -0.233147 1.25405 -0.0784548 0.559899 -1.66292 0.199244 -1.17154 0.122461 8.23496 0.0480954 2.27713 -0.068797 1.10843 -0.977481 -0.468591 -0.339036 -0.155814 -0.810429 -0.163364 -0.122545 -15.629 0.129717 -4.89399 0.0487348 -3.68798 0.0481436 -1.42629 23.0903 -18.7498 7.2877 -6.80851 -25.4616 -6.17527 2.14852 17.387 -34.0612 6.08395 -12.4657 -23.9842 -12.6184 2.2573 -11.3739 -70.6334 -0.205798 0.0137903 -1.09387 -0.701425 -0.652612 1.32497 -3.46653 -0.0034635 -1.2157 -0.0453555 -0.776862 0.651929 -0.0371857 -0.00659186 0.0673816 -0.13063 46.3331 -0.440697 15.5198 -1.49571 8.9714 -23.995 -1.7212 -8.41852 -0.913911 -5.27337 47.3041 0.164193 15.6012 0.299034 9.66626 -43.8656 -0.0387113 -15.1445 0.00366018 -0.409286 -0.0143188 -5.38809 21.7316 -0.801231 2.41116 -0.247375 1.46042 -0.26565 -2.39391 -1470.76 7.79823 -492.119 3.29594 29.0096 2.62627 -165.398 -616.236 -31.484 -213.115 -10.179 -17.6098 -10.1143 -76.3287 -493.606 -1567.35 -0.198219 0.0185399 -1.06925 -0.678355 -0.643493 1.29208 -3.35568 -0.00335867 -1.17711 -0.0440959 -0.752386 0.744942 -0.0361477 0.030542 0.0656246 -0.104822 45.1837 -0.428425 15.1346 -1.45461 8.74973 -23.2752 -1.67388 -8.16702 -0.888482 -5.1163 46.3316 0.159925 15.2818 0.291358 9.4667 -42.5342 -0.0375696 -14.6864 0.00359248 -0.397937 -0.0138979 -5.22608 23.5337 -0.778862 3.14417 -0.240452 1.42234 -0.258224 -2.06202 -1433.15 7.57993 -479.532 3.20427 28.2114 2.55281 -161.167 -598.344 -30.6192 -206.94 -9.89907 -17.1212 -9.83645 -74.1249 -479.024 -1516.98 -16 0.0294587 0.0250178 0.234818 -0.510633 0.170538 -0.0639176 0.529548 0.0372422 0.168736 0.0619654 0.0529395 1.12326 0.0430202 0.398778 0.0845748 0.157368 -8.78174 -0.529474 -3.00329 -0.460146 -1.52496 -19.6398 -0.725223 -6.0732 -0.452128 -3.46587 -12.176 -2.05663 -4.34726 -1.20931 -2.68457 7.07431 0.337019 2.29135 0.104909 0.557409 0.105862 0.720995 36.8492 0.934973 12.8146 0.269936 1.83689 0.291657 4.62148 246.917 10.6962 83.8595 3.66577 9.4615 3.6029 28.9338 -567.189 -15.6293 -180.7 -5.56101 -10.8609 -5.75507 -54.0971 83.816 338.645 0.0302444 0.0282218 0.224952 -0.493066 0.159331 -0.0603522 0.529107 0.0362549 0.168816 0.0603029 0.0543515 1.17637 0.041872 0.415844 0.0823094 0.16993 -8.47585 -0.514272 -2.89913 -0.446807 -1.46991 -19.0308 -0.704619 -5.883 -0.438886 -3.35655 -11.6056 -1.99955 -4.14879 -1.17551 -2.56323 7.00473 0.328078 2.27012 0.102135 0.542447 0.103062 0.715178 37.6486 0.910014 13.0672 0.262778 1.78768 0.283897 4.69655 238.91 10.39 81.1457 3.56074 9.18837 3.49975 28.0009 -550.245 -15.1866 -175.277 -5.40382 -10.5464 -5.59236 -52.4555 82.6168 335.909 -0.0788999 -0.104494 -0.429759 0.806147 -0.228988 0.160256 -1.42553 0.119998 -0.458763 0.0614238 -0.219279 -4.49677 -0.0117208 -1.33037 0.0764154 -0.770852 17.1281 1.29585 5.32768 1.19688 2.51684 30.57 -4.22418 10.5814 -2.23349 6.25234 15.1276 -1.79673 6.91872 -1.1363 5.06385 -19.1444 1.03533 -6.25355 0.317668 0.498421 0.358795 -1.99458 -142.839 -0.292094 -44.1063 0.0532908 1.55089 -0.0815143 -12.409 -513.89 -27.6773 -163.753 -8.93335 -25.4745 -9.20448 -49.5645 871.07 -72.9391 298.994 -23.0147 -37.0003 -23.944 105.691 -228.027 -995.041 -0.0809115 -0.111496 -0.408398 0.77483 -0.206796 0.150534 -1.42343 0.116471 -0.458625 0.0594348 -0.22084 -4.58009 -0.0115929 -1.36297 0.0740605 -0.791308 16.4639 1.25801 5.11674 1.16204 2.4084 29.5518 -4.11136 10.2305 -2.17476 6.04334 14.1755 -1.74867 6.54886 -1.10601 4.81632 -18.9471 1.00484 -6.1923 0.30824 0.482054 0.348201 -1.97728 -143.248 -0.288135 -44.3433 0.0504261 1.50292 -0.0806268 -12.5537 -495.847 -26.8717 -157.946 -8.67285 -24.7349 -8.93668 -47.7663 843.672 -70.9987 289.609 -22.4059 -36.0352 -23.3091 102.386 -224.678 -983.972 0.0029327 0.00802995 -0.0105063 -0.0403959 0.205439 -0.0886683 0.0556071 -0.0380065 0.0174195 -0.0138312 0.00779346 0.359851 -0.020919 0.126273 0.0937508 0.0793672 0.381253 0.966301 0.132906 0.721702 0.142041 -1.54193 -0.693715 -0.487794 -0.998282 -0.319413 -14.7886 0.155776 -5.20619 0.107358 -3.36022 0.767929 -0.343819 0.245936 -0.114839 -0.124615 -0.115254 0.0754191 11.7904 -0.450075 4.06734 -0.129143 2.02502 -0.130966 1.44608 -10.2112 -17.1794 -3.50962 -5.85559 -12.8233 -5.83786 -1.24203 -44.3431 -13.4853 -14.2936 -4.83229 -19.3557 -4.86844 -4.44653 9.36001 56.6433 0.0033655 0.0090297 -0.0112204 -0.0382081 0.197795 -0.085712 0.0587453 -0.036948 0.0184976 -0.013437 0.00852229 0.376331 -0.0203397 0.131599 0.091207 0.082477 0.38858 0.940243 0.135204 0.702201 0.141833 -1.47899 -0.674566 -0.467509 -0.970797 -0.306495 -14.3115 0.15174 -5.03957 0.104569 -3.25376 0.789238 -0.334243 0.253328 -0.111642 -0.121063 -0.112045 0.0780721 12.0361 -0.437613 4.14561 -0.12556 1.97007 -0.127331 1.46978 -10.2467 -16.7161 -3.5188 -5.69769 -12.4768 -5.68042 -1.24328 -42.7323 -13.1131 -13.7696 -4.69897 -18.8229 -4.73417 -4.28024 9.48828 57.265 -0.174745 -0.0206449 -0.944744 -0.446254 -0.629482 1.13551 -2.91207 0.013634 -0.982438 -0.0125149 -0.66769 -0.846318 0.0938388 -0.365938 0.144055 -0.514049 41.0471 -0.611257 13.1706 -1.03074 7.36901 -16.1551 0.159064 -4.96757 -0.362619 -3.18283 43.3814 -0.632144 14.3749 -0.485163 8.61784 -36.4476 0.107231 -12.2531 0.0284808 -0.142354 0.0484601 -4.15913 -26.8328 2.0146 -10.7482 0.665587 3.08354 0.677499 -4.84503 -1336.66 12.2289 -434.942 4.48588 20.9343 3.99624 -137.866 -439.152 1.80441 -139.31 1.23575 -7.598 0.628939 -41.8509 -405.635 -1399.82 -0.168477 -0.0163472 -0.922456 -0.4308 -0.618088 1.10624 -2.81966 0.0132645 -0.951304 -0.012132 -0.646838 -0.742892 0.091261 -0.329121 0.140183 -0.483797 39.9968 -0.594209 12.8347 -1.00205 7.18229 -15.6525 0.155099 -4.81135 -0.35222 -3.08328 42.3901 -0.614539 14.0472 -0.471435 8.4218 -35.3414 0.104329 -11.8814 0.0277132 -0.138113 0.047141 -4.03315 -24.3725 1.95925 -9.87775 0.647302 3.00065 0.658889 -4.51962 -1301.57 11.8875 -423.54 4.36071 20.3512 3.88466 -134.263 -426.006 1.76229 -135.12 1.20443 -7.38122 0.614156 -40.5782 -393.605 -1355.63 -0.0991227 0.235187 -0.201199 -2.90632 -2.26515 2.65253 -1.64589 -0.101585 -0.541215 -0.0424536 -0.402172 10.4056 -0.0448321 3.60755 -0.00651563 2.08625 8.61564 -4.88842 2.50739 -2.98194 2.57432 -104.741 -7.5273 -35.8992 -6.16544 -21.3505 161.059 7.8331 52.3424 3.79942 31.8823 -20.8293 -0.867104 -6.88375 -0.295869 -0.375151 -0.289869 -2.25913 339.448 -0.956619 116.185 -0.331663 -0.0487999 -0.301758 40.7278 -271.434 101.288 -83.0754 28.8648 61.5378 31.8976 -22.9559 -2834.36 -150.082 -963.442 -58.071 -121.43 -54.0736 -333.752 -235.276 6.24503 -0.0870003 0.252567 -0.218672 -2.80659 -2.24209 2.59254 -1.52073 -0.0987622 -0.499657 -0.0411242 -0.375019 10.634 -0.0435554 3.68005 -0.0059268 2.13209 8.85764 -4.752 2.59901 -2.89744 2.60085 -101.506 -7.31525 -34.7934 -5.99233 -20.6918 158.023 7.62271 51.3681 3.69957 31.286 -19.5772 -0.843009 -6.46764 -0.287648 -0.363457 -0.281813 -2.12116 341.218 -0.929365 116.695 -0.322216 -0.038618 -0.293123 40.8453 -273.939 98.461 -84.1334 28.0569 59.7935 31.0066 -23.4513 -2750.06 -145.864 -934.822 -56.4429 -118.027 -52.5561 -323.862 -223.03 43.2761 -0.131815 -0.115992 -0.850122 0.379438 0.140803 0.508593 -2.36317 0.135509 -0.73953 0.0152536 -0.424222 -5.11941 0.118141 -1.47436 -0.0753859 -0.867657 31.6868 2.55124 10.4761 1.42334 5.82369 14.2056 -0.0243403 4.93543 0.25393 2.86951 -10.4047 0.272103 -4.56313 0.0597008 -2.67154 -31.5986 1.16847 -10.1212 0.366515 0.100306 0.395593 -3.08646 -166.887 2.52543 -50.6482 0.84394 -1.66859 0.846949 -13.5463 -887.414 -50.9437 -294.805 -16.0518 -29.1073 -16.6791 -97.4628 400.52 0.690303 137.376 0.112436 6.39562 -0.089684 48.4149 -375.05 -1513.24 -0.132541 -0.123354 -0.817625 0.359802 0.15445 0.489694 -2.33688 0.131654 -0.732152 0.0147057 -0.420413 -5.20628 0.114802 -1.5098 -0.0734856 -0.889553 30.6454 2.47925 10.131 1.38278 5.62858 13.6418 -0.0251705 4.74186 0.244848 2.75563 -10.7462 0.26433 -4.64733 0.0571853 -2.72436 -31.074 1.13519 -9.95818 0.356049 0.0964055 0.384325 -3.04037 -167.21 2.45405 -50.8948 0.820074 -1.62643 0.82301 -13.7217 -859.839 -49.5086 -285.634 -15.5996 -28.2804 -16.209 -94.4237 386.247 0.643103 132.51 0.0999769 6.18025 -0.0966261 46.7191 -367.799 -1489.65 0.016549 0.0144847 0.126199 -0.261147 0.0725894 -0.0369893 0.296204 0.0378381 0.0884981 0.0291528 0.0388724 0.66029 0.0797578 0.200247 0.0232278 0.115149 -4.79797 -0.145076 -1.57598 -0.0274202 -0.860966 -9.30551 -0.0826354 -3.03584 -0.249268 -1.73424 -5.22928 -3.23767 -1.88103 -2.18443 -1.16492 3.92799 0.33568 1.22067 0.118581 0.261208 0.115503 0.349627 21.8162 1.7307 6.84553 0.569325 0.512716 0.54349 2.00527 137.29 3.05319 45.3971 0.819793 0.738887 0.910576 14.9149 -249.081 -1.9019 -81.9113 -1.3361 -4.9641 -0.995131 -26.589 46.1627 192.614 0.0172996 0.0170491 0.120171 -0.251633 0.0656201 -0.0344708 0.298714 0.0368378 0.0896226 0.0284026 0.0399516 0.706479 0.0776154 0.216212 0.022678 0.124895 -4.61811 -0.140838 -1.51657 -0.0264423 -0.827376 -9.00981 -0.0801722 -2.93903 -0.242244 -1.67848 -4.90419 -3.14886 -1.76888 -2.12445 -1.09656 3.91415 0.326804 1.21855 0.115442 0.25448 0.112448 0.350531 22.6137 1.68421 7.12361 0.554034 0.500548 0.528897 2.10591 132.617 2.96458 43.8478 0.795582 0.714376 0.883957 14.4032 -241.554 -1.84636 -79.4318 -1.29858 -4.82476 -0.966815 -25.7815 45.7254 192.343 -0.29687 0.201474 -1.14878 -1.29513 -1.08855 1.3329 -5.07613 0.0339405 -1.90748 -0.0468276 -1.21313 8.75226 0.0705673 2.77372 0.124923 1.6388 46.7123 -0.760813 14.1868 -1.15333 7.87094 -48.7566 -5.25326 -15.9598 -2.86709 -10.0895 79.4905 -0.221062 27.0015 0.546602 16.9451 -65.2076 0.25906 -23.6353 0.140365 -0.451729 0.0816655 -9.19898 283.372 1.57651 91.4325 0.45864 2.76209 0.519979 28.2954 -1423.1 13.4034 -447.828 5.0025 20.649 3.53385 -131.838 -1377.8 -105.099 -454.262 -38.3451 -59.1049 -36.7484 -148.175 -744.897 -1701.28 -0.285605 0.203349 -1.12381 -1.25244 -1.07086 1.2997 -4.90896 0.0330314 -1.84569 -0.0454621 -1.17409 8.66939 0.0686976 2.75022 0.121564 1.62553 45.5529 -0.738975 13.8394 -1.12032 7.68076 -47.2729 -5.10509 -15.4732 -2.78576 -9.78308 77.7349 -0.214629 26.4027 0.532199 16.5656 -63.1695 0.252157 -22.9025 0.136556 -0.43862 0.0794995 -8.9175 278.937 1.53466 90.0413 0.44659 2.68775 0.506204 27.8942 -1386.32 13.017 -436.318 4.85851 20.0561 3.43107 -128.494 -1337.04 -102.136 -440.812 -37.2653 -57.4306 -35.713 -143.781 -722.24 -1641.98 -0.00343418 -0.00562523 -0.00768431 0.0663026 -0.0106965 -0.0585772 -0.0606899 0.0712007 -0.0116411 0.0572564 -0.00653098 -0.240849 -0.0359176 -0.0888552 -0.0111958 -0.0609101 0.321401 -0.599435 0.0808155 -0.39979 0.0313671 2.60131 -0.603853 0.628635 0.237918 0.355878 0.713593 -3.46418 0.427132 -2.06127 0.301809 -0.795294 0.617409 -0.191224 0.234868 0.495905 0.220041 -0.0137675 -7.60613 -0.753097 -2.71665 -0.181447 -0.236535 -0.200811 -1.02138 -10.2095 12.7503 -2.84486 3.87474 8.49039 4.11188 -0.582857 76.6473 -11.0545 21.0688 -6.22502 5.28863 -4.60521 3.79552 -9.23774 -45.0896 -0.00356997 -0.00602532 -0.00690002 0.063921 -0.00948659 -0.0572585 -0.0610056 0.0691982 -0.0119924 0.0556417 -0.00676241 -0.245749 -0.0349254 -0.0902586 -0.0108946 -0.061547 0.300271 -0.58274 0.0744998 -0.388704 0.0280377 2.51815 -0.587272 0.607508 0.231008 0.343739 0.662574 -3.36719 0.40475 -2.00359 0.287056 -0.790529 0.600045 -0.191753 0.228264 0.48192 0.213851 -0.0153757 -7.6363 -0.732293 -2.72184 -0.17646 -0.230169 -0.195281 -1.02001 -9.66509 12.3952 -2.67882 3.76688 8.25496 3.99736 -0.537611 74.298 -10.7514 20.4095 -6.05318 5.13566 -4.47862 3.66501 -9.13113 -44.7057 0.0893155 0.121761 0.485513 -0.946977 -0.17948 0.108934 1.61515 -0.0354336 0.475011 -0.0299663 0.253372 5.39258 0.0120286 1.61839 0.0380514 0.856457 -18.1698 -0.581672 -6.26932 -0.803614 -3.28096 -35.9317 3.73018 -12.4137 2.19099 -8.00298 13.0184 1.54104 2.47146 0.507128 0.362576 21.6541 -0.305653 6.66738 -0.0948754 -0.22905 -0.0951624 1.86934 175.495 0.264381 54.6893 0.0721728 0.91104 0.0937595 15.8053 512.302 11.4112 175.3 4.24387 16.059 4.17089 61.1667 -1024.93 66.7672 -350.481 21.0664 38.2456 22.2003 -122.797 257.321 1184 0.0929721 0.133203 0.459097 -0.907661 -0.198692 0.112784 1.62493 -0.0343845 0.480117 -0.0288595 0.257415 5.56156 0.0117278 1.67988 0.0374983 0.896687 -17.4226 -0.564933 -6.01361 -0.780065 -3.13927 -34.6881 3.63012 -11.9867 2.13294 -7.73076 13.5062 1.4997 2.68676 0.495579 0.523596 21.5391 -0.296586 6.64511 -0.0920394 -0.220244 -0.0923299 1.87223 177.475 0.257755 55.4592 0.0704095 0.896569 0.0913996 16.1319 493.523 11.0833 168.901 4.1222 15.5899 4.05135 58.9484 -991.83 64.9799 -339.194 20.5038 37.2362 21.6062 -118.865 254.504 1176.38 -0.00255047 -0.00828812 0.046577 0.0884285 -0.803926 0.385709 -0.0487733 -0.0319296 -0.00638331 -0.0196872 0.00449614 -0.367624 0.0416928 -0.0745497 0.100958 -0.00242389 -1.9364 0.581443 -0.677441 0.571773 -0.422065 3.37396 -0.648765 1.30259 -1.19846 0.870166 53.2306 1.01182 17.4321 0.555718 10.6437 -0.663817 -0.283927 -0.134465 -0.109731 -0.176089 -0.098204 0.0145733 -11.7698 0.87153 -2.92107 0.26102 2.11166 0.244301 -0.288861 59.9717 -11.8385 20.6758 -3.80686 -11.6238 -4.01481 7.33214 96.8706 -11.3732 35.8919 -6.35235 -22.155 -5.26655 14.4268 -7.93207 -51.8396 -0.00328204 -0.00995734 0.0471511 0.0842424 -0.778658 0.373975 -0.0545264 -0.0310812 -0.00859399 -0.0191955 0.00291338 -0.397241 0.0405148 -0.0857878 0.0981177 -0.0103629 -1.92113 0.565097 -0.671516 0.555664 -0.41822 3.24721 -0.631898 1.25521 -1.16612 0.839118 51.6568 0.983129 16.9159 0.539843 10.3288 -0.70834 -0.276381 -0.151883 -0.106803 -0.171687 -0.0956008 0.0070072 -12.278 0.846905 -3.119 0.253634 2.05226 0.237375 -0.374322 59.1 -11.5056 20.3673 -3.69981 -11.2963 -3.90196 7.21785 93.549 -11.0793 34.6812 -6.1842 -21.5577 -5.12831 13.9525 -8.26947 -53.5248 0.151837 0.145602 0.991658 -0.473555 -0.835316 -0.22981 2.6148 -0.0524883 0.798338 0.000313801 0.451473 6.07381 0.141898 2.11316 0.027372 1.26728 -43.399 -0.203977 -14.3154 0.055879 -8.50761 -18.1147 -0.169888 -5.56853 -0.545695 -3.84001 55.9294 1.57046 19.2705 0.654542 11.7618 33.7637 -0.397406 10.6626 -0.165923 0.0722554 -0.175034 3.15945 189.905 3.01521 65.1777 0.871888 0.634439 0.978724 22.9546 1424.63 8.08651 472.63 -0.23351 1.98459 1.85187 156.371 -519.794 -8.67927 -164.964 -2.44596 -14.1569 -2.78186 -49.2474 387.508 1585.76 0.14784 0.142103 0.963484 -0.459871 -0.812959 -0.223084 2.544 -0.0510183 0.776785 0.000317204 0.439313 5.91631 0.13796 2.0582 0.026622 1.23432 -42.1787 -0.198204 -13.9128 0.0544099 -8.26829 -17.6009 -0.164857 -5.41031 -0.530302 -3.73113 54.4028 1.5268 18.7442 0.636376 11.4405 32.8411 -0.386266 10.3716 -0.161276 0.0703493 -0.170133 3.07347 184.861 2.93153 63.4441 0.847698 0.617027 0.951563 22.3426 1384.71 7.85938 459.385 -0.227696 1.92749 1.79967 151.989 -505.145 -8.43194 -160.311 -2.37569 -13.759 -2.70234 -47.8556 376.871 1542.48 -0.219043 -0.043621 -1.6081 -1.88361 0.876411 2.08711 -3.58707 -0.0857456 -1.2359 -0.115792 -0.724377 -1.64963 -0.071839 -0.548403 -0.209501 -0.328438 71.4098 -1.85531 22.7181 -1.42433 13.5708 -67.8461 0.884034 -23.2832 -0.223701 -13.677 -60.9936 -3.71389 -20.9991 -2.78048 -12.1479 -44.3264 -0.712147 -15.1131 -0.24747 -0.995432 -0.254711 -5.26443 -50.7289 -1.54445 -16.8797 -0.510201 -4.51561 -0.546613 -5.60659 -2373 39.0653 -767.281 12.5674 28.5934 11.9854 -240.171 -1835.66 7.29068 -624.464 4.44875 -12.7122 4.46842 -216.467 -487.643 -1751.04 -0.205104 -0.0218828 -1.58496 -1.81445 0.818656 2.04141 -3.42292 -0.0833673 -1.18006 -0.112431 -0.691289 -1.16324 -0.0698023 -0.386267 -0.203228 -0.231019 69.9108 -1.80302 22.2485 -1.38336 13.291 -65.6652 0.864101 -22.5375 -0.213113 -13.2371 -58.1322 -3.60985 -20.0258 -2.70008 -11.5752 -42.5655 -0.692396 -14.5166 -0.240609 -0.96659 -0.247646 -5.05923 -39.8639 -1.50067 -13.2578 -0.495733 -4.38044 -0.531141 -4.39917 -2317.99 37.963 -749.601 12.2125 27.7674 11.6467 -234.71 -1779.46 7.16964 -605.379 4.35318 -12.2821 4.37155 -209.873 -469.748 -1672.69 0.227147 0.031418 1.33437 0.662838 0.0553822 -1.26459 4.09864 -0.114504 1.20455 0.0870882 0.686835 1.33541 -0.073152 0.31505 0.235864 0.0847402 -50.6587 -0.403809 -17.9435 0.660299 -10.3741 25.3482 -0.621636 8.73249 -0.279392 4.65433 -3.77759 0.205105 -1.33216 0.662779 -0.752646 55.4626 -0.979937 17.0808 -0.314312 0.870844 -0.367896 4.7681 42.5123 -1.5402 11.4149 -0.606648 5.01568 -0.512045 2.00192 1442.47 10.8984 503.057 1.2028 -9.08777 2.38378 182.862 726.982 -7.66801 248.607 -6.64659 -2.26692 -3.90233 87.0792 667.112 1952.45 0.220988 0.030808 1.29732 0.64478 0.0534401 -1.22957 3.98654 -0.111342 1.17165 0.0846897 0.668084 1.30402 -0.0711292 0.308175 0.229361 0.0834945 -49.2565 -0.392637 -17.4469 0.64211 -10.087 24.6532 -0.604406 8.49302 -0.271626 4.52682 -3.65921 0.199448 -1.29068 0.644512 -0.729043 53.9411 -0.952872 16.6125 -0.30563 0.846856 -0.357735 4.63755 41.4548 -1.49761 11.1385 -0.589877 4.87739 -0.497885 1.95955 1402.58 10.5971 489.148 1.16942 -8.8376 2.31781 177.807 707.007 -7.45495 241.776 -6.46267 -2.20329 -3.79414 84.6861 648.785 1899.02 0.0102455 0.0171219 0.0206397 -0.189443 0.0260944 0.172022 0.182551 0.0658378 0.0576679 0.0790625 0.0303276 0.735919 0.0092572 0.206575 0.0614532 0.116691 -0.825247 -0.737652 -0.267151 -0.796763 -0.0757045 -7.76773 -0.887392 -2.73302 0.139994 -1.72798 -1.66369 -1.66425 -0.377577 -0.941623 -0.280997 2.41473 0.582044 0.778121 0.216318 0.700269 0.199717 0.241556 23.379 0.194705 6.98674 0.0676716 1.29972 0.0429688 1.80426 25.0411 15.075 8.19272 5.05929 16.2797 5.01921 2.63189 -239.185 -19.5474 -83.0775 -7.99997 1.78081 -7.04492 -30.0967 28.3208 138.597 0.0105756 0.018123 0.0186194 -0.182639 0.0230546 0.167853 0.182829 0.0640067 0.0578582 0.0768724 0.0305747 0.746349 0.0089958 0.211179 0.0597463 0.119673 -0.772683 -0.716586 -0.249829 -0.774021 -0.0676127 -7.51845 -0.861824 -2.64571 0.136448 -1.67291 -1.5416 -1.61715 -0.341547 -0.914828 -0.257704 2.3942 0.565854 0.772101 0.210294 0.680866 0.194164 0.240098 23.3749 0.189207 7.00886 0.0657607 1.26362 0.0417561 1.82691 23.7383 14.6445 7.76232 4.91475 15.8151 4.87587 2.49088 -231.815 -18.985 -80.523 -7.77002 1.73891 -6.84218 -29.1752 27.9391 137.084 0.280773 -0.030981 1.55844 1.13657 -0.0364429 -1.49482 4.72408 0.0328773 1.54612 0.111632 0.937755 -1.45018 -0.0415372 -0.437561 0.0736756 -0.334008 -66.0411 1.63551 -22.2852 2.35071 -12.8633 38.868 -0.302417 13.4914 -0.833816 8.25821 2.32076 0.154991 0.616753 0.544322 -0.120121 59.7561 0.290472 19.6971 0.0736465 0.978375 0.088775 6.42848 -48.1981 -0.901964 -15.0854 -0.329071 1.58111 -0.306248 -4.28636 2096.67 -32.4238 705.02 -12.0744 -45.9757 -10.9167 239.277 998.09 -1.94084 342.687 -1.78647 -11.1175 -0.84003 120.929 672.289 2093.39 0.269181 -0.0403334 1.52619 1.09769 -0.0184136 -1.46032 4.56244 0.0319645 1.49297 0.108546 0.905532 -1.63106 -0.040472 -0.49922 0.0715418 -0.369255 -64.4626 1.59053 -21.7518 2.28588 -12.5574 37.6763 -0.295571 13.0793 -0.81254 8.00623 1.64229 0.150431 0.394382 0.52872 -0.240971 57.8528 0.282416 19.0684 0.0715882 0.95135 0.0863039 6.22244 -51.6485 -0.878827 -16.2648 -0.320591 1.5353 -0.298399 -4.70139 2044.32 -31.5313 687.406 -11.7425 -44.7059 -10.6163 233.292 968.671 -1.91136 332.605 -1.74616 -10.8388 -0.824808 117.382 651.673 2020.96 -17 0.124693 0.122103 0.808863 -0.514851 -0.26634 -0.380223 2.23057 -0.0637671 0.69727 -0.0987096 0.381305 5.38986 0.0100012 1.56672 -0.241736 0.757897 -30.2735 -1.63474 -9.62118 -1.53553 -5.27225 -19.7442 1.77555 -6.95441 0.34756 -3.93081 19.524 -2.36412 6.6315 -2.06197 4.05447 29.7508 -0.536725 9.5162 -0.175112 -0.841522 -0.17708 2.89299 175.857 0.243699 53.6798 0.0641369 -5.172 0.0531265 14.5537 851.422 33.2995 275.424 11.54 31.6667 11.3786 86.2554 -569.643 32.5419 -197.825 10.4943 4.53931 10.5944 -71.3526 352.204 1473.18 0.125591 0.129304 0.777351 -0.491211 -0.276633 -0.364839 2.20748 -0.0618966 0.690886 -0.0958554 0.37858 5.4694 0.00983157 1.59968 -0.234876 0.782868 -29.2655 -1.58802 -9.29789 -1.49141 -5.09158 -19.0176 1.72814 -6.70119 0.340036 -3.78523 19.6211 -2.29802 6.66151 -2.00391 4.07081 29.2707 -0.520931 9.36757 -0.169948 -0.817145 -0.171862 2.85136 175.934 0.23927 53.8439 0.0631595 -5.0252 0.0524485 14.7021 824.687 32.3505 266.739 11.211 30.7602 11.0544 83.5101 -550.421 31.6744 -191.185 10.2147 4.45388 10.3125 -68.9802 345.508 1450.46 0.00210618 0.00154281 0.0157214 -0.02297 0.0112044 -0.0100064 0.0377527 -0.0743068 -0.018179 -0.18191 -0.0194184 0.0659786 0.142937 0.0478418 -0.364063 0.0142914 -0.629049 0.146925 -0.299231 0.325531 -0.177052 -0.872574 2.95441 0.0349241 1.71656 -0.146897 -0.750482 -2.68599 -0.038899 -1.99637 -0.0534755 0.505681 -0.661434 -0.105165 -0.239963 -1.62017 -0.285868 -0.21116 2.09154 3.00407 1.24083 0.901743 -7.64896 0.983609 0.757685 18.8981 -2.88123 8.09771 -1.18693 -6.46845 -0.927967 3.92378 -24.8779 55.9644 -2.13233 20.5401 32.4825 20.1872 3.62264 6.0153 22.0011 0.00209328 0.0016073 0.0151831 -0.0222359 0.010722 -0.0096717 0.0371113 -0.0722438 -0.0175385 -0.176862 -0.018797 0.0664029 0.138974 0.0472679 -0.353964 0.0143483 -0.609553 0.142871 -0.290247 0.316521 -0.171723 -0.846528 2.87252 0.0345783 1.66899 -0.142438 -0.723897 -2.61148 -0.0358916 -1.94099 -0.050832 0.495272 -0.643071 -0.101033 -0.233301 -1.57521 -0.277933 -0.204892 2.08089 2.9208 1.22224 0.876749 -7.43677 0.956345 0.741969 18.3329 -2.80173 7.85941 -1.15415 -6.28941 -0.902366 3.81037 -24.1529 54.4132 -2.06135 19.9708 31.5823 19.6277 3.52622 5.8807 21.57 -0.306738 0.339681 -0.791265 -1.20558 -1.40816 0.859082 -5.56045 -0.184872 -1.92894 -0.202224 -1.28375 14.708 0.279643 4.6628 0.0408439 2.6158 28.0701 -1.99456 9.2129 -1.39736 4.73039 -46.2938 -3.21374 -16.5207 -3.19685 -10.5159 101.761 1.59875 32.9849 0.648278 19.2686 -75.6783 -1.79418 -25.92 -0.552939 -1.92646 -0.63393 -9.10178 476.561 6.08465 153.709 2.0209 0.967772 1.96856 47.8368 -746.245 31.0064 -246.398 11.0269 22.0604 10.3515 -80.6409 -1334 -66.4328 -466.077 -23.2388 -66.6457 -24.6558 -169.996 -915.785 -1372.47 -0.296459 0.33495 -0.773401 -1.16865 -1.37733 0.83764 -5.39139 -0.179748 -1.87052 -0.196643 -1.24521 14.4046 0.272043 4.56823 0.0397826 2.56407 27.3702 -1.93898 8.98357 -1.35851 4.61497 -44.953 -3.12523 -16.044 -3.10871 -10.2133 99.2583 1.55592 32.1763 0.631109 18.7978 -73.4559 -1.7445 -25.1602 -0.537618 -1.87333 -0.616392 -8.83588 465.67 5.9193 150.219 1.96597 0.942512 1.91508 46.7667 -727.052 30.14 -240.065 10.719 21.4458 10.0621 -78.5714 -1296.11 -64.6044 -452.86 -22.5992 -64.8097 -23.9777 -165.19 -889.368 -1326.94 -0.00410868 -0.00726889 -0.0074134 0.0697376 0.0080418 -0.0702869 -0.0701492 0.023865 -0.0297479 0.0187176 -0.024264 -0.322436 -0.0297067 -0.141625 -0.051578 -0.101748 0.311401 -0.705924 0.143139 -1.07375 0.137069 2.52189 -0.994495 0.241039 -0.977631 -0.0131846 -0.578898 0.194701 0.159117 -1.05112 0.0934197 -0.885016 0.199107 -0.348293 0.0679018 0.155356 0.0627658 -0.152068 -10.4982 -0.638563 -4.2342 -0.228465 -1.11238 -0.259812 -1.90919 -10.0245 15.3124 -4.19887 5.36382 23.292 5.08129 -1.9789 68.5292 -17.865 12.0479 -6.54525 -17.5681 -5.8394 -3.08631 -9.88872 -55.556 -0.00435799 -0.00800126 -0.00626648 0.0670268 0.00931287 -0.0688607 -0.0712423 0.0232051 -0.0299382 0.0181919 -0.0242048 -0.333581 -0.0288899 -0.144406 -0.0501806 -0.102964 0.28236 -0.686503 0.132351 -1.0442 0.129157 2.43806 -0.967173 0.229583 -0.950769 -0.0157662 -0.61425 0.189289 0.137522 -1.02222 0.0804257 -0.88589 0.193602 -0.347127 0.0660247 0.150992 0.0610305 -0.150695 -10.6391 -0.621006 -4.26105 -0.222182 -1.08224 -0.252665 -1.90453 -9.30418 14.8911 -3.93462 5.21626 22.6511 4.9415 -1.87451 66.3803 -17.3742 11.6285 -6.36543 -17.0854 -5.679 -3.03084 -9.8271 -55.4209 0.169429 0.138732 1.19288 -0.266785 -1.30028 -0.366339 2.88849 0.022105 0.89129 -0.0075975 0.518413 6.02221 0.0789831 1.80403 0.00326648 1.02264 -49.6073 0.257504 -17.4535 0.167328 -10.4507 -9.60489 -1.85993 -3.09487 -1.12234 -1.83244 92.153 2.09183 30.3138 0.375415 17.7178 36.8827 0.193344 11.6923 0.0577232 -0.0393759 0.0599324 3.4978 195.238 1.70935 60.7139 0.584388 0.122567 0.564407 17.3318 1547.97 -2.9519 536.102 -0.757802 -0.627508 -1.19876 191.708 -259.826 -34.875 -84.7608 -12.3863 -21.188 -11.8291 -27.0946 418.48 1782.18 0.166146 0.138391 1.15679 -0.25656 -1.27028 -0.354417 2.82083 0.0215032 0.870708 -0.00736508 0.506526 5.93168 0.0768217 1.77946 0.00323644 1.00956 -48.176 0.25076 -16.951 0.16312 -10.1497 -9.28885 -1.80809 -2.99241 -1.09097 -1.77159 89.8248 2.03508 29.5489 0.365756 17.272 35.9692 0.18808 11.4044 0.056153 -0.038092 0.0583016 3.41283 191.491 1.66257 59.5854 0.568396 0.120489 0.548965 17.0357 1504.03 -2.87763 520.9 -0.739263 -0.618297 -1.16809 186.282 -251.748 -33.9035 -82.1181 -12.0413 -20.5962 -11.4996 -26.2449 407.834 1738.67 -0.605883 1.05393 -1.34146 -7.25783 -6.73537 5.15112 -10.653 -0.765131 -3.65753 -0.499909 -2.4781 46.1698 0.118964 15.3556 0.0193608 8.83056 50.6641 -13.1233 18.5372 -8.09731 11.9696 -272.87 -11.6841 -91.2942 -10.2505 -55.3417 484.434 2.51411 161.107 1.49257 96.8424 -141.521 -6.96157 -48.1951 -2.2268 -4.60003 -2.34428 -16.764 1501.44 2.7715 499.971 1.00324 0.797849 0.960356 166.336 -1425.1 239.949 -506.842 78.8845 147.255 79.1871 -190.011 -7704.29 -242.232 -2576.35 -78.4465 -224.181 -80.8777 -864.231 -1674.29 -1252.68 -0.562785 1.08915 -1.36021 -7.00237 -6.65688 5.03955 -10.1251 -0.743305 -3.47829 -0.48539 -2.36226 46.2856 0.116257 15.3958 0.0198701 8.86621 50.3111 -12.7512 18.3764 -7.866 11.8543 -264.317 -11.354 -88.4331 -9.956 -53.6079 474.94 2.44683 157.955 1.45688 94.9495 -135.543 -6.76315 -46.1708 -2.16321 -4.46667 -2.27745 -16.0678 1490.04 2.70748 496.201 0.979797 0.798388 0.938031 165.097 -1405.36 233.141 -499.429 76.6488 143.044 76.9398 -186.987 -7472.72 -235.405 -2498.92 -76.234 -217.78 -78.5982 -838.261 -1609.7 -1108.85 -0.18347 0.00414887 -1.00427 -0.58078 -0.683329 1.27294 -3.22401 -0.0350745 -1.13098 -0.103456 -0.710949 0.18364 0.0392634 -0.199317 -0.0895508 -0.237345 38.3853 -1.11741 13.203 -0.908923 7.54641 -20.7415 -1.79988 -6.46589 -0.290688 -3.83755 50.1123 -0.0484569 16.4689 0.281948 9.88772 -42.4958 -0.342032 -14.674 -0.105598 -0.962785 -0.119837 -5.23006 6.01096 0.8515 -3.64143 0.258753 -1.93817 0.262985 -4.99974 -1100.32 19.0944 -375.212 8.1117 15.6407 6.99618 -130.992 -555.606 -33.0957 -177.342 -10.2688 -6.33616 -10.614 -53.861 -497.917 -1499.69 -0.178357 0.00438378 -0.977357 -0.564755 -0.665398 1.23862 -3.1354 -0.034121 -1.09992 -0.100648 -0.691431 0.186191 0.0382016 -0.191403 -0.0871146 -0.229401 37.3509 -1.08709 12.8472 -0.884263 7.34311 -20.1743 -1.75108 -6.28895 -0.282778 -3.73252 48.7758 -0.0470174 16.0298 0.274398 9.62408 -41.3333 -0.332737 -14.2727 -0.102728 -0.936652 -0.116581 -5.08711 6.0112 0.828473 -3.48829 0.251757 -1.88544 0.255874 -4.84604 -1070.61 18.5762 -365.081 7.89164 15.2163 6.80635 -127.455 -540.457 -32.1983 -172.506 -9.99039 -6.16388 -10.3262 -52.3911 -484.328 -1458.47 -0.287971 0.0183353 -1.88913 -2.47038 0.712113 2.48757 -4.90326 -0.208853 -1.77032 -0.198083 -1.05083 0.998842 -0.497012 0.371636 -0.380311 0.180483 76.8837 -1.66322 24.1175 -2.1566 14.5325 -92.959 1.13869 -33.0306 0.849028 -20.1234 -51.248 -0.497926 -17.323 -0.280571 -10.1257 -62.8979 -1.82077 -22.1817 -0.637312 -1.74625 -0.646161 -8.23615 34.496 -10.6866 12.3404 -3.76296 -8.17326 -3.69948 4.69282 -2342.95 30.4007 -752.886 12.4401 39.2265 9.98652 -233.751 -2626.53 9.8576 -915.001 2.93346 6.34364 1.97378 -332.053 -718.004 -2181.45 -0.27228 0.0370503 -1.85457 -2.38463 0.659722 2.4284 -4.70085 -0.202931 -1.6989 -0.192406 -1.00817 1.38469 -0.482897 0.499466 -0.369381 0.258669 75.1075 -1.61525 23.5687 -2.09431 14.2025 -90.0488 1.11114 -32.0032 0.828852 -19.498 -48.6344 -0.483353 -16.444 -0.270581 -9.60436 -60.5809 -1.76916 -21.3741 -0.619262 -1.69624 -0.627851 -7.94253 42.4358 -10.3831 14.9698 -3.6561 -7.93835 -3.59443 5.55738 -2285.08 29.5207 -734.403 12.0817 38.0889 9.69715 -228.086 -2547.28 9.66203 -887.48 2.87813 6.23277 1.94547 -322.12 -693.155 -2090.21 0.101588 0.139991 0.57209 -1.01728 -0.819638 0.401766 1.77639 -0.137413 0.652459 -0.174271 0.462532 5.91232 0.279651 1.66139 0.157134 0.913825 -24.3178 -1.67357 -8.08002 -1.22552 -4.58756 -39.934 4.87598 -15.4356 3.66801 -10.7955 56.0608 -0.685888 16.5968 -0.773078 8.93991 23.1975 -1.16079 8.27806 -0.383695 -1.47041 -0.39748 3.14865 185.884 5.91335 55.5552 1.84891 3.34768 1.89107 14.3519 776.702 37.6301 258.549 12.61 28.4541 12.7227 85.8694 -1176.87 83.3239 -437.226 29.9623 62.6994 29.5374 -177.716 268.985 1225.83 0.101314 0.142251 0.549762 -0.982971 -0.806772 0.394081 1.74898 -0.13347 0.641693 -0.169265 0.45417 5.8758 0.271971 1.658 0.152871 0.914197 -23.5023 -1.62568 -7.80883 -1.18999 -4.43192 -38.7014 4.74308 -14.9643 3.56803 -10.4691 54.8348 -0.666418 16.2475 -0.750933 8.75938 22.7419 -1.12746 8.11145 -0.372657 -1.42815 -0.386043 3.08257 183.373 5.75092 54.9001 1.79818 3.25679 1.83915 14.2518 752.086 36.5545 250.351 12.2497 27.6314 12.3594 83.1441 -1141.66 81.0623 -424.214 29.1508 60.9974 28.7366 -172.471 263.138 1201.24 0.00408059 0.0115212 -0.0190467 -0.0129869 0.126175 -0.0504763 0.0752551 -0.00383736 0.0307085 -0.0467436 0.0193665 0.510907 0.00602052 0.195427 -0.215112 0.126424 0.729913 0.131483 0.199501 0.555618 0.129888 -0.482003 -1.37275 -0.14386 -0.629765 -0.109282 -8.80733 0.0776288 -3.20105 -0.0633004 -2.13571 1.01532 -0.0336644 0.389015 -0.00161133 -0.413653 -0.00649441 0.162492 16.6337 0.129899 6.088 0.0438604 -4.61208 0.0185682 2.38549 -20.7424 -2.49572 -6.11047 -1.36532 -10.5055 -1.3267 -1.4754 -13.646 -26.1911 -4.23558 -8.66535 -12.0354 -8.75285 -1.21348 12.103 76.338 0.00457239 0.0126641 -0.0198017 -0.0113323 0.120299 -0.0484029 0.0785475 -0.00372442 0.0316597 -0.0454233 0.0199215 0.528173 0.00585715 0.200508 -0.209113 0.129235 0.733874 0.127911 0.202107 0.540382 0.131322 -0.44401 -1.33447 -0.131622 -0.612096 -0.101239 -8.48006 0.0756085 -3.08452 -0.0613052 -2.05976 1.035 -0.0326727 0.394257 -0.00154584 -0.401969 -0.006295 0.163386 16.8481 0.126374 6.14488 0.0426703 -4.48346 0.0180776 2.39489 -20.6236 -2.4279 -6.09452 -1.32798 -10.2174 -1.29042 -1.48655 -12.7991 -25.4608 -3.9612 -8.42371 -11.6977 -8.5088 -1.12702 12.1927 76.7064 -0.200796 0.0679677 -0.927229 -0.779285 -0.943444 1.24994 -3.54796 -0.00541324 -1.26675 -0.0789354 -0.846354 2.89601 -0.0287057 0.683141 -0.147828 0.188551 38.2066 -0.673846 12.0754 -0.967292 6.72706 -29.843 -0.452964 -9.81636 -0.646866 -6.05274 62.6445 0.256758 20.8751 0.151443 12.7023 -47.0916 -0.127288 -16.4849 -0.0233821 -0.817211 -0.0400309 -5.99298 91.5422 -0.583709 24.6274 -0.200543 -3.06472 -0.227565 4.1618 -1179.8 11.3902 -380.217 3.76582 17.1222 4.22705 -117.995 -857.887 -18.1435 -285.134 -3.05089 -19.7071 -4.79869 -93.7921 -555.808 -1327.99 -0.193376 0.0704836 -0.905865 -0.753677 -0.924266 1.21775 -3.43324 -0.00517999 -1.22614 -0.0766249 -0.819534 2.90799 -0.0278569 0.695035 -0.143633 0.201874 37.2372 -0.654623 11.7707 -0.939872 6.55891 -28.9393 -0.437865 -9.5183 -0.626977 -5.869 61.1399 0.251189 20.3741 0.148366 12.397 -45.6415 -0.123025 -15.9794 -0.0224765 -0.793477 -0.0386517 -5.8104 90.939 -0.566415 24.5912 -0.194626 -2.97772 -0.220892 4.26303 -1148.95 11.0632 -370.298 3.65779 16.635 4.10614 -114.932 -832.647 -17.592 -276.734 -2.94833 -19.1235 -4.64809 -91.0211 -539.123 -1283.98 -5.68497e-05 -0.000176116 0.000952786 0.00189791 -0.0166624 0.00786884 -0.0010622 0.0398134 0.00396999 0.0536975 0.00766085 -0.00782937 -0.0592166 -0.00561998 -0.0179528 -0.0140103 -0.0422442 -0.996842 -0.0721127 -1.08107 -0.132726 0.0722069 1.47404 0.0173672 1.04365 0.123153 1.11409 0.0306793 0.817378 0.363362 0.60271 -0.0140735 0.34266 0.0325102 0.129901 0.462158 0.126296 0.0367337 -0.249819 -1.234 -0.146039 -0.397153 -0.374178 -0.380282 -0.0899527 1.3927 21.8198 1.73531 7.19959 23.6626 6.77948 1.44986 2.06819 28.2221 0.563898 10.9828 19.9813 10.7551 0.100982 -0.163576 -1.07753 -7.44135e-05 -0.000217566 0.000974955 0.00180255 -0.0161243 0.0076221 -0.00119743 0.0387047 0.00380402 0.0522023 0.00741396 -0.00857733 -0.0575697 -0.005786 -0.0174542 -0.0138142 -0.0421341 -0.969112 -0.0704635 -1.05099 -0.129249 0.0693836 1.433 0.0166094 1.01459 0.119556 1.08059 0.0298225 0.7938 0.353247 0.585438 -0.0151003 0.333118 0.0311279 0.126284 0.449289 0.122779 0.035549 -0.262992 -1.19969 -0.148694 -0.386108 -0.363786 -0.369707 -0.0896955 1.37727 21.2128 1.69485 6.99931 23.0043 6.59089 1.41216 1.99506 27.4363 0.542953 10.677 19.4249 10.4557 0.0963779 -0.171233 -1.1191 0.220407 0.0978107 1.49051 0.408827 -1.06939 -0.974452 3.62895 0.0549103 1.18294 0.0113135 0.743662 4.10722 0.0982595 1.33197 -0.0636917 0.884837 -66.0666 0.58147 -22.2378 0.483256 -13.1308 14.6942 -1.25056 4.84759 -0.934369 2.81589 74.9055 0.563556 24.3997 0.129778 14.2311 44.9255 0.457397 14.7598 0.152555 0.132721 0.152883 4.77871 131.281 2.11535 42.9683 0.693621 -1.31853 0.718463 13.8054 2194.11 -11.0284 736.411 -3.81934 -7.99197 -4.18589 248.79 397.287 -20.7013 131.63 -8.46215 -14.9922 -6.99337 43.4197 494.684 1947.09 0.211047 0.0865752 1.45824 0.390383 -1.02595 -0.952513 3.50181 0.0533908 1.14128 0.0109305 0.717712 3.81069 0.0955285 1.23412 -0.0621454 0.823707 -64.4412 0.564961 -21.6901 0.469223 -12.8081 14.1598 -1.21794 4.67072 -0.910467 2.71209 72.3507 0.547315 23.5633 0.124623 13.74 43.4634 0.444741 14.2783 0.148334 0.128475 0.148651 4.62203 123.727 2.05656 40.4717 0.67434 -1.28668 0.698497 12.9872 2137.97 -10.7137 717.561 -3.71053 -7.75588 -4.06704 242.416 384.002 -20.1642 127.222 -8.24024 -14.6124 -6.81161 41.9615 479.2 1880.92 0.0202111 0.0174581 0.154839 -0.313201 0.0954837 -0.0509247 0.369622 -0.0954556 0.150193 -0.183061 0.057649 0.768023 0.008758 0.296955 -0.276429 0.0760759 -5.8566 0.331488 -1.89958 0.313078 -1.04883 -11.954 1.80029 -4.34126 1.58187 -2.68995 -6.45386 -0.533728 -2.22292 -1.21889 -1.42904 5.02394 -0.856255 1.9228 -0.290104 -1.64359 -0.295131 0.80868 24.7245 0.192421 9.11178 0.0695823 -5.85467 0.0161046 3.60908 166.556 -5.92032 54.7689 -1.94824 -5.54621 -2.09053 17.7623 -342.615 32.4353 -121.431 12.169 28.7971 11.0454 -45.4627 60.5624 230.992 0.0207414 0.0195343 0.148277 -0.302253 0.0887278 -0.0482699 0.369237 -0.0927936 0.149348 -0.177964 0.0580597 0.80108 0.00855928 0.306856 -0.26875 0.084853 -5.65154 0.322634 -1.83248 0.304751 -1.01075 -11.5801 1.75138 -4.20662 1.53878 -2.60658 -6.13496 -0.518982 -2.11461 -1.18504 -1.36139 4.97385 -0.832374 1.89951 -0.282015 -1.59783 -0.2869 0.796454 25.1928 0.188022 9.24412 0.0679723 -5.69204 0.0159698 3.63759 161.135 -5.76251 52.9789 -1.89635 -5.39908 -2.03472 17.1769 -332.318 31.555 -117.796 11.8384 28.0132 10.7457 -44.1115 59.69 229.033 -0.236134 0.155325 -0.903781 -0.983734 -1.14803 1.18668 -4.13814 0.0673897 -1.51242 -0.140257 -1.01777 6.56498 0.0199706 1.78307 0.0320687 0.829385 36.8164 0.0904158 11.8704 -0.712739 6.44649 -40.3835 -1.76723 -12.9437 -1.45112 -8.25638 74.9479 -1.12432 25.7581 0.121872 15.4763 -54.439 0.493968 -19.3389 0.264027 -1.37675 0.194096 -7.24518 207.416 0.420323 60.6888 0.131071 0.739961 0.167603 14.6468 -1124.19 -4.70274 -366.877 0.427172 11.5618 -1.00356 -116.969 -1243.98 -43.1675 -406.091 -13.4144 -35.507 -12.0164 -127.571 -636.739 -1321.87 -0.228186 0.153993 -0.881203 -0.952952 -1.12033 1.15458 -4.01002 0.0655457 -1.46594 -0.136204 -0.98674 6.44376 0.0194066 1.75418 0.0312234 0.818877 35.8363 0.0883207 11.5551 -0.692128 6.27659 -39.1811 -1.71628 -12.5572 -1.40928 -8.01024 72.9847 -1.0924 25.0825 0.118817 15.0706 -52.8026 0.480538 -18.7596 0.256748 -1.33705 0.188797 -7.02941 202.907 0.408454 59.4259 0.12737 0.720331 0.16287 14.3845 -1093.65 -4.57921 -356.92 0.411836 11.2255 -0.978337 -113.801 -1207.57 -41.9268 -394.19 -13.0274 -34.4864 -11.6693 -123.82 -617.886 -1279.57 -0.0241331 -0.0406107 -0.0457675 0.43828 -0.0543879 -0.405539 -0.41911 -0.0207497 -0.13359 -0.00660819 -0.0812644 -1.83058 -0.0834888 -0.555931 -0.090406 -0.338299 1.86351 0.106126 0.669733 -0.569763 0.303219 14.9674 -0.368597 5.09865 -0.559729 3.14322 3.71688 -2.9472 0.920408 -3.13447 0.564409 -5.35678 -0.176369 -1.73578 -0.064081 -0.059075 -0.0630355 -0.542772 -60.1397 -1.80927 -18.8859 -0.639179 -1.96589 -0.631076 -5.49383 -58.3607 -2.30382 -20.4913 -0.5667 11.9512 -0.70879 -7.51287 384.17 -5.0682 130.247 -2.16166 -8.37066 -1.85227 44.8465 -60.5786 -331.502 -0.0261895 -0.0464453 -0.0377365 0.420904 -0.0413181 -0.398633 -0.430637 -0.0202023 -0.13762 -0.00647043 -0.083696 -1.93079 -0.0812675 -0.59089 -0.0880494 -0.359274 1.66936 0.102804 0.603621 -0.555093 0.265968 14.4676 -0.359527 4.92885 -0.545458 3.03887 3.19729 -2.86758 0.755528 -3.05011 0.464668 -5.40483 -0.171715 -1.75333 -0.062387 -0.0578229 -0.0613718 -0.549723 -61.7466 -1.76113 -19.4548 -0.622156 -1.91463 -0.614281 -5.7064 -53.7404 -2.23195 -18.9214 -0.548153 11.6436 -0.686485 -6.96995 372.146 -4.94659 126.176 -2.10859 -8.1592 -1.80721 43.4481 -60.5682 -333.198 -18 -0.130297 -0.12735 -0.851184 0.521172 0.41204 0.335102 -2.33028 -0.00132475 -0.820277 0.0357567 -0.555638 -5.61862 -0.0927722 -2.04703 -0.0128625 -1.43423 31.8605 0.925098 10.6159 1.08014 5.92004 19.986 0.233465 5.77845 0.360888 3.11129 -30.0339 2.67387 -11.6293 2.33619 -7.62714 -31.0784 -0.0416525 -10.7551 -0.0215174 0.281887 -0.0245437 -3.85152 -183.291 -2.03247 -64.8852 -0.75117 -0.328602 -0.739466 -24.2111 -896.083 -20.1188 -299.075 -6.69631 -23.2699 -6.316 -99.9902 576.616 6.18022 175.952 2.32635 9.13467 1.95655 47.5639 -367.909 -1537.84 -0.131119 -0.134598 -0.818338 0.497187 0.418631 0.320876 -2.30514 -0.00140063 -0.81073 0.0346377 -0.548242 -5.69598 -0.09032 -2.06811 -0.0126982 -1.44136 30.8055 0.897941 10.2641 1.04857 5.72085 19.2495 0.225397 5.55658 0.348821 2.98766 -29.8525 2.5992 -11.5252 2.27054 -7.5472 -30.568 -0.0414998 -10.5743 -0.0212596 0.272935 -0.0242027 -3.78413 -183.252 -1.97871 -64.7698 -0.731244 -0.323649 -0.719859 -24.1028 -868.056 -19.5331 -289.717 -6.50083 -22.5945 -6.13142 -96.8592 557.138 5.97836 169.894 2.25191 8.84196 1.89186 45.8408 -360.833 -1513.66 -0.119838 -0.0620057 -1.00116 -0.953489 0.821866 1.1981 -2.12189 -0.523719 -0.727298 -0.152002 -0.412491 -2.52543 -0.0962944 -0.831852 0.0556704 -0.493841 40.198 -5.1818 13.7314 -2.09244 9.0395 -36.1937 5.86171 -11.9393 1.62002 -6.57874 -55.0584 -3.83169 -18.0941 -1.75082 -10.5684 -28.3059 -4.71818 -9.64043 -1.67175 -1.42648 -1.64098 -3.34456 -78.7532 -2.04769 -26.0606 -0.852188 1.14066 -0.73715 -8.54505 -1209.04 99.7973 -409.916 31.8923 38.4082 33.2898 -141.294 -1031.66 102.709 -342.92 39.5595 24.3233 36.3066 -113.275 -336.024 -1131.11 -0.113316 -0.0527469 -0.980584 -0.920223 0.787009 1.16889 -2.03454 -0.509043 -0.697544 -0.147569 -0.395231 -2.29697 -0.0934736 -0.755862 0.0543059 -0.448288 39.2272 -5.03665 13.3987 -2.03315 8.81823 -35.0602 5.70244 -11.5644 1.57754 -6.36918 -53.1258 -3.72407 -17.4568 -1.70132 -10.1937 -27.2668 -4.58598 -9.28764 -1.62492 -1.38498 -1.59498 -3.22285 -73.2405 -1.98775 -24.2258 -0.827498 1.11279 -0.71566 -7.9358 -1178.39 97.0006 -399.512 30.9981 37.3178 32.357 -137.698 -1000.58 99.9231 -332.578 38.4848 23.6952 35.3219 -109.849 -324.44 -1087.15 -0.405486 0.451278 -1.06872 -1.65445 -1.35939 0.901533 -7.34865 -0.487274 -2.39594 -0.335227 -1.46322 19.5504 0.216037 6.57785 0.075923 3.99685 37.919 -4.51674 12.9914 -2.75765 7.09635 -63.5236 -3.01054 -22.8564 -3.79057 -14.5815 98.3161 1.09681 31.9405 0.414662 18.7748 -100.007 -4.57667 -32.8608 -1.58363 -3.16301 -1.55066 -10.6316 633.57 4.72904 212.548 1.53459 1.7532 1.58201 71.7743 -1008.13 74.1701 -342.541 23.2668 45.2135 24.2514 -118.431 -1830.43 -64.2685 -643.114 -23.6667 -79.9948 -24.0767 -236.736 -1210.14 -1803.71 -0.39149 0.44593 -1.04528 -1.6031 -1.33395 0.880001 -7.12152 -0.473856 -2.32168 -0.325984 -1.41791 19.1672 0.21019 6.4485 0.073933 3.91794 36.9856 -4.39173 12.6707 -2.68131 6.92368 -61.671 -2.92714 -22.1929 -3.68574 -14.1596 96.0538 1.06811 31.2094 0.404147 18.3469 -97.0368 -4.45068 -31.8836 -1.54006 -3.07583 -1.50798 -10.3146 619.526 4.60103 207.83 1.49306 1.70712 1.5392 70.1768 -982.42 72.115 -333.795 22.6212 43.9603 23.579 -115.401 -1778.19 -62.4907 -624.8 -23.0125 -77.7852 -23.4116 -230.02 -1174.93 -1742.1 -0.0277859 -0.049773 -0.0358528 0.447616 -0.0317547 -0.451544 -0.475027 -0.016177 -0.169008 -0.056344 -0.099523 -2.21114 -0.0457605 -0.803267 -0.291788 -0.479106 1.48178 0.179701 0.495343 0.206612 0.224944 16.1815 0.319733 5.27149 0.304131 3.35069 1.99657 -3.33647 1.25404 -2.63005 0.86361 -5.9956 -0.136182 -2.08856 -0.041263 -0.476798 -0.0443433 -0.755892 -72.0268 -0.986061 -25.4405 -0.317637 -6.29841 -0.355232 -9.4419 -47.4295 -3.93538 -15.8576 -1.37102 -4.53304 -1.53849 -5.27719 439.663 6.87794 144.832 2.97907 6.53764 2.4012 47.3927 -67.006 -378.423 -0.0296202 -0.0550905 -0.0281048 0.429624 -0.0201726 -0.442764 -0.483641 -0.0157426 -0.171596 -0.0548579 -0.101153 -2.29387 -0.0445167 -0.82907 -0.283921 -0.494737 1.29423 0.174404 0.432622 0.200442 0.189109 15.6328 0.310159 5.09162 0.295027 3.23716 1.57348 -3.24476 1.09605 -2.55814 0.765081 -6.01156 -0.132525 -2.09148 -0.0401571 -0.464214 -0.0431516 -0.755278 -73.1272 -0.959258 -25.769 -0.309005 -6.12857 -0.345569 -9.52565 -42.9381 -3.81944 -14.3556 -1.3306 -4.39778 -1.49361 -4.77442 425.68 6.67454 140.212 2.89195 6.34435 2.33037 45.873 -66.672 -378.005 0.128309 0.114224 0.817721 -0.37329 -0.0621091 -0.532733 2.19285 -0.00801917 0.709663 0.0181922 0.406982 4.99052 0.0417246 1.64813 0.0401775 0.914155 -33.9711 -0.622066 -12.0649 -0.361654 -7.25168 -13.4321 1.35515 -4.47366 0.867804 -2.86589 4.56766 -1.65226 1.97172 -1.06313 0.777873 28.0231 -0.0641821 9.16503 -0.028053 0.173977 -0.0169261 2.94431 162.136 0.904795 53.7312 0.318079 0.910004 0.303731 17.7586 1059.69 14.59 369.347 4.78824 9.47782 4.73444 133.5 -363.291 22.6426 -121.141 7.63655 14.3666 7.43388 -40.3432 318.087 1385.78 0.127074 0.116887 0.78968 -0.35819 -0.0699199 -0.514989 2.15211 -0.00779067 0.696678 0.0177328 0.39973 4.97858 0.0405905 1.64462 0.0391743 0.914142 -32.9222 -0.604447 -11.6947 -0.351082 -7.02898 -12.9757 1.31927 -4.32158 0.844923 -2.76956 4.7791 -1.60578 2.03012 -1.03287 0.824365 27.4194 -0.062349 8.9687 -0.027259 0.16954 -0.0164373 2.88197 160.382 0.880199 53.1561 0.309431 0.887175 0.295479 17.5717 1028.18 14.1782 358.396 4.65302 9.20425 4.60074 129.562 -351.737 22.0449 -117.287 7.43522 13.9892 7.23787 -39.0586 310.763 1356.79 -0.242079 0.222417 -0.475915 -0.483018 1.32659 -1.0186 -4.31115 -0.662037 -1.5486 -0.245989 -0.995364 9.55315 0.256888 3.32537 0.232984 1.9628 17.7557 -5.12461 6.04733 -2.40446 3.52502 -18.2276 2.82247 -5.95899 -5.01055 -4.14327 -95.1485 1.59936 -30.1008 -0.458054 -16.605 -57.5186 -5.95079 -20.1949 -2.16913 -2.25072 -2.11803 -7.39767 308.646 5.58291 105.97 1.98956 5.10277 1.85537 37.3695 -497.419 93.9337 -168.555 27.2641 43.5264 28.8954 -58.3811 -515.284 51.6759 -169.687 24.388 -96.4606 17.5005 -55.7707 -681.948 -1254.33 -0.237018 0.212446 -0.459495 -0.473116 1.29655 -0.992412 -4.20683 -0.643895 -1.51078 -0.239278 -0.970886 9.20741 0.249796 3.20621 0.22652 1.89213 17.2053 -4.98449 5.86021 -2.33893 3.41532 -17.7903 2.74437 -5.81646 -4.87365 -4.04224 -92.7636 1.55531 -29.3504 -0.445788 -16.1949 -56.0639 -5.78771 -19.6821 -2.10967 -2.18929 -2.05998 -7.20857 298.37 5.42878 102.459 1.93465 4.96121 1.80415 36.1424 -482.584 91.3656 -163.532 26.5191 42.3404 28.1057 -56.6448 -502.321 50.2456 -165.424 23.7145 -93.8247 17.0162 -54.372 -664.328 -1226.45 0.253997 -0.0087594 1.42334 0.920151 0.132418 -1.39858 4.46014 0.0717271 1.35929 0.104472 0.779306 -0.404441 -0.0193982 -0.493825 -0.0710706 -0.490733 -54.4182 0.886654 -19.1062 0.871607 -11.0555 32.8488 0.954313 10.6116 -0.546739 6.22153 -9.77975 -3.07804 -3.23368 -1.57791 -2.63489 58.7751 0.677058 18.491 0.196413 0.992215 0.219593 5.4439 -13.4158 -0.421768 -12.2545 -0.171894 -1.54599 -0.126206 -9.35313 1560.05 -13.7404 539.405 -6.41524 -14.205 -5.46329 192.906 879.811 18.55 287.457 5.64625 -7.95176 5.97884 91.9285 688.577 2061.57 0.246199 -0.0107781 1.38676 0.893355 0.132646 -1.36184 4.33123 0.0697641 1.31976 0.10161 0.75656 -0.442374 -0.018887 -0.496764 -0.0692053 -0.487251 -52.9815 0.862391 -18.6012 0.847807 -10.7637 31.9254 0.92828 10.313 -0.532128 6.04625 -9.65463 -2.99545 -3.19271 -1.53574 -2.59156 57.1116 0.658541 17.9663 0.191033 0.965058 0.213585 5.28845 -14.1118 -0.410653 -12.2761 -0.167342 -1.50541 -0.122889 -9.21791 1518.5 -13.3636 525.03 -6.23987 -13.8166 -5.31375 187.76 855.375 18.0442 279.469 5.49224 -7.73993 5.81578 89.3709 669.295 2001.93 0.0183538 0.00118965 0.124668 -0.0418618 0.149586 -0.150977 0.314169 0.0483299 0.048623 0.115665 -0.0346581 0.0482899 -0.0422976 -0.0585897 0.108757 -0.20062 -5.06399 0.220285 -2.3352 -0.10481 -1.59885 -1.5802 -1.92861 -0.548663 -1.23416 -0.504808 -10.8996 -0.912469 -4.06072 0.151371 -2.96004 4.03726 0.416221 0.868184 0.127958 0.994517 0.14231 -0.0304254 1.52735 -0.909846 -1.09761 -0.3416 2.34057 -0.354803 -1.44055 154.222 -4.25067 64.7136 -1.30611 2.42683 -1.25177 30.3851 -44.6947 -36.547 -15.328 -10.4863 -23.4254 -12.1263 -5.35912 46.1279 148.797 0.0177358 0.000890048 0.121442 -0.0409276 0.145865 -0.146908 0.304497 0.0469805 0.0469614 0.112437 -0.0338764 0.0412103 -0.0411214 -0.0588705 0.105719 -0.196177 -4.92785 0.214119 -2.27178 -0.101917 -1.5553 -1.54052 -1.87488 -0.53483 -1.19979 -0.491617 -10.612 -0.887028 -3.95294 0.147119 -2.88079 3.91686 0.404601 0.841351 0.124386 0.96676 0.138336 -0.0304623 1.3614 -0.884544 -1.1082 -0.332099 2.27519 -0.344932 -1.41417 150.024 -4.13167 62.9434 -1.26952 2.35975 -1.2167 29.5495 -43.531 -35.5287 -14.9282 -10.1942 -22.7729 -11.7885 -5.21895 44.7745 144.226 -0.0977758 -0.135881 -0.530437 1.00414 0.545613 -0.305615 -1.71069 0.118381 -0.696862 0.142078 -0.526053 -5.7437 -0.247467 -1.98241 -0.280146 -1.32065 22.5391 1.1988 7.59287 0.842572 4.27769 39.415 -5.36559 14.7576 -4.18195 10.2478 -37.3848 -0.176926 -10.5694 -0.0421592 -6.09741 -22.3436 0.996654 -8.56866 0.353553 1.19233 0.347001 -3.60903 -180.634 -5.23921 -61.6812 -1.76315 -5.9147 -1.77209 -21.5019 -719.804 -27.3671 -241.822 -9.81909 -20.1207 -9.07111 -81.8538 1161.54 -93.1119 422.149 -32.9245 -72.9246 -33.0344 166.26 -259.108 -1184.68 -0.0977285 -0.138544 -0.50898 0.969933 0.540893 -0.300788 -1.68616 0.114967 -0.685204 0.137968 -0.516127 -5.71793 -0.240695 -1.97203 -0.272444 -1.31084 21.7672 1.16416 7.33322 0.817705 4.12947 38.1915 -5.21916 14.3035 -4.06771 9.93562 -36.6979 -0.172246 -10.3943 -0.041497 -5.99974 -21.9209 0.967881 -8.39695 0.343344 1.1578 0.336963 -3.53109 -178.396 -5.0958 -60.8966 -1.71487 -5.75205 -1.72356 -21.2157 -696.647 -26.5779 -234.048 -9.53658 -19.5301 -8.80976 -79.226 1126.66 -90.5795 409.524 -32.0314 -70.9388 -32.1369 161.323 -253.616 -1161.7 -0.0110963 -0.0181957 -0.0235037 0.213214 -0.0389509 -0.190579 -0.203242 -0.0482147 -0.0669495 -0.102214 -0.038841 -0.816867 -0.028827 -0.261634 -0.328922 -0.15218 0.858594 0.656143 0.280462 0.945711 0.0846791 8.09104 1.02111 2.74144 0.700831 1.74106 2.63837 -4.46834 0.799295 -3.10812 0.411345 -2.73611 -0.429676 -0.906545 -0.148656 -0.913147 -0.143374 -0.297156 -26.6987 -0.620172 -8.67669 -0.222324 -7.08016 -0.174743 -2.73373 -24.0091 -12.3824 -7.91915 -4.31311 -17.8593 -4.06034 -2.62714 230.802 20.3978 77.8983 6.96995 14.124 6.92915 26.5687 -32.5803 -161.082 -0.0121234 -0.0209168 -0.0200258 0.204459 -0.0326097 -0.186802 -0.209476 -0.0468962 -0.06907 -0.0994472 -0.0401728 -0.86354 -0.0280367 -0.277532 -0.319933 -0.161888 0.781571 0.637854 0.254782 0.919267 0.0712462 7.81285 0.992186 2.6474 0.680894 1.68183 2.3808 -4.34503 0.71543 -3.02269 0.362726 -2.7658 -0.417925 -0.916774 -0.14459 -0.888429 -0.139452 -0.300824 -27.4483 -0.603168 -8.93367 -0.216226 -6.88667 -0.169961 -2.82442 -22.3413 -12.0373 -7.36246 -4.19289 -17.3599 -3.94713 -2.43985 223.382 19.8207 75.3969 6.77282 13.7228 6.73318 25.7172 -32.6156 -162.097 -0.342033 0.141017 -1.6899 -1.63738 -0.128523 1.63521 -6.03475 -0.30547 -2.08561 -0.153433 -1.24883 6.04037 0.045139 1.87932 0.0169539 1.12415 69.6746 -3.0237 22.3572 -2.26637 12.5114 -62.6785 4.15439 -19.6004 1.41535 -11.8788 8.83995 2.51948 4.84537 1.64234 3.44557 -80.0593 -2.83986 -27.415 -1.0193 -1.55948 -0.981127 -9.66929 191.263 0.983813 61.0022 0.384136 0.42625 0.394043 18.4321 -2151.95 57.7036 -700.435 18.4494 41.5597 19.359 -222.285 -1801.55 59.7931 -579.283 25.9116 11.8003 23.3322 -176.704 -944.687 -2167.51 -0.327438 0.149233 -1.65499 -1.58094 -0.144127 1.59663 -5.82225 -0.296779 -2.0126 -0.148841 -1.20493 6.12714 0.0440368 1.9122 0.0167629 1.14412 67.9896 -2.93841 21.8199 -2.20187 12.215 -60.7298 4.04636 -18.9854 1.38159 -11.5055 9.23017 2.45395 4.92387 1.59993 3.47829 -77.4403 -2.75917 -26.5207 -0.990358 -1.51325 -0.953206 -9.35575 191.291 0.959668 61.0926 0.374497 0.420283 0.384147 18.5183 -2097.39 56.0737 -682.721 17.9281 40.373 18.8122 -216.695 -1747.57 58.2719 -561.855 25.2437 11.5777 22.7347 -171.333 -914.965 -2087.55 -0.00205587 -0.00672898 0.0379245 0.0711017 -0.651591 0.312948 -0.038069 -0.0321085 -0.0170337 -0.0592007 -0.0118713 -0.296126 0.0461751 -0.106052 -0.0673408 -0.063677 -1.67729 0.544175 -0.521967 0.64224 -0.297167 2.70733 -1.67949 0.858502 -1.45969 0.587364 43.5757 -0.597213 14.4506 -0.734852 8.91548 -0.50303 -0.277213 -0.205668 -0.101201 -0.510639 -0.107454 -0.092998 -9.41931 0.959176 -3.29436 0.294765 -1.4065 0.29566 -1.20917 55.2515 -11.768 17.6458 -3.39146 -13.9304 -3.38315 5.37524 77.5663 -31.3236 25.1167 -11.1738 -27.3731 -11.6942 7.86856 -5.83908 -39.6309 -0.0026123 -0.00802729 0.0384294 0.0677593 -0.631074 0.303349 -0.0422914 -0.0312406 -0.0183384 -0.057586 -0.0126219 -0.318841 0.0448616 -0.113435 -0.0654983 -0.0681143 -1.66477 0.528772 -0.518901 0.624138 -0.295849 2.6059 -1.63358 0.825812 -1.41963 0.565566 42.2833 -0.580695 14.0218 -0.71453 8.65133 -0.534494 -0.269719 -0.215255 -0.0984673 -0.496711 -0.104546 -0.0956195 -9.80223 0.931891 -3.41801 0.286373 -1.36801 0.287237 -1.24751 54.4614 -11.4348 17.4056 -3.29525 -13.5377 -3.28721 5.31039 74.9087 -30.4676 24.2494 -10.8689 -26.6221 -11.3745 7.59212 -6.0679 -40.8214 0.16318 0.088692 0.999461 0.0806046 0.120556 -0.903124 2.69329 0.0209079 0.915794 0.0601758 0.556336 3.78411 0.0787686 1.36225 0.124509 0.828814 -44.2608 -0.347197 -14.9901 0.0491894 -8.88003 2.89275 1.68015 0.832401 1.56546 0.25232 -8.5381 -0.648893 -2.29723 -0.00236629 -1.51378 33.3695 0.175483 11.2762 0.057484 0.526457 0.0624899 3.85593 121.61 1.69651 42.7071 0.580921 2.71923 0.576898 15.6629 1469.48 8.91423 495.243 2.74672 0.720124 2.54804 168.687 78.1717 30.6975 23.6992 9.246 28.6274 10.3261 6.39084 367.588 1498.35 0.157818 0.0839972 0.974245 0.0764911 0.12092 -0.879536 2.61193 0.0203301 0.888174 0.0584991 0.539569 3.63152 0.0765922 1.3086 0.121024 0.796292 -43.0928 -0.33776 -14.5943 0.0476447 -8.64568 2.77889 1.63337 0.79805 1.52184 0.238456 -8.43234 -0.631204 -2.27722 -0.00271754 -1.49817 32.391 0.170634 10.9458 0.0558955 0.511797 0.060763 3.7431 117.222 1.64963 41.1844 0.564871 2.64313 0.560959 15.1159 1430.13 8.6715 481.978 2.67199 0.704478 2.47877 164.167 75.4012 29.843 22.8402 8.98831 27.83 10.0388 6.14571 356.972 1453.77 0.0219968 0.0190416 0.168789 -0.341394 0.103177 -0.0542684 0.402204 0.0374048 0.136366 0.0849835 0.0483766 0.837205 -0.169433 0.259149 -0.161736 0.0600945 -6.38462 -0.111586 -2.26441 -0.707174 -1.32962 -13.0304 -2.48042 -4.37401 -1.77548 -2.57023 -6.97435 0.22323 -2.11952 -0.0599137 -1.24458 5.46647 0.342695 1.84802 0.130404 0.775104 0.113696 0.624947 26.9468 -3.58612 8.56183 -1.23343 -3.42149 -1.25548 2.56778 181.575 2.5242 63.3824 0.810758 13.8572 1.06329 23.0568 -373.47 -49.5877 -125.519 -16.9949 -35.5235 -17.0018 -42.3994 65.8951 251.442 0.0225577 0.0212618 0.161674 -0.329498 0.0959061 -0.0514296 0.401641 0.0364029 0.136144 0.0826871 0.0491901 0.872335 -0.164711 0.271422 -0.157218 0.0701108 -6.16179 -0.108193 -2.18617 -0.687326 -1.28312 -12.6236 -2.41116 -4.23737 -1.72589 -2.4895 -6.63075 0.217091 -2.01061 -0.0580303 -1.17995 5.41067 0.333512 1.82897 0.126896 0.754154 0.110653 0.618531 27.4382 -3.48619 8.73751 -1.19906 -3.32592 -1.22051 2.63442 175.68 2.44859 61.3343 0.786375 13.4685 1.03193 22.3182 -362.26 -48.2036 -121.751 -16.5203 -34.5318 -16.5272 -41.1256 64.9341 249.242 0.303324 -0.197945 1.17094 1.30408 1.06579 -1.30712 5.31528 -0.0589603 1.83752 0.148692 1.12241 -8.36859 0.005527 -2.8204 -0.181424 -1.82746 -47.7008 -0.639031 -15.6158 0.937118 -8.75441 53.5335 2.74257 16.8598 2.30531 10.8222 -69.6117 1.40622 -24.6973 0.406275 -15.3249 69.9233 -0.392327 23.9173 -0.262242 1.4923 -0.1419 8.40386 -264.424 0.115737 -88.8821 0.0457486 -3.89866 0.0333093 -30.116 1456.56 16.7141 480.15 4.14553 -15.2579 5.08678 156.416 1649.05 65.4381 532.188 19.2479 54.9088 18.6167 163.252 817.841 1702.66 0.29304 -0.196458 1.14183 1.26322 1.04204 -1.2721 5.15006 -0.057375 1.78057 0.14437 1.08764 -8.21848 0.00537035 -2.76958 -0.176379 -1.79319 -46.4339 -0.621592 -15.2016 0.910004 -8.52351 51.9385 2.66371 16.3556 2.23904 10.4991 -67.8525 1.36628 -24.0696 0.394273 -14.9343 67.8157 -0.38195 23.1973 -0.255075 1.44907 -0.138138 8.15155 -258.768 0.112457 -86.9778 0.0444527 -3.79022 0.0323643 -29.4686 1417.05 16.2544 467.133 4.03278 -14.8138 4.94726 152.18 1600.77 63.561 516.578 18.6932 53.3341 18.0805 158.442 793.575 1647.9 0.00429561 0.011829 -0.017028 -0.0440171 0.250983 -0.107943 0.0753524 0.0185993 0.0321128 0.0477909 0.0163478 0.529528 -0.0241057 0.209601 0.124052 0.10721 0.738101 -0.863616 0.19274 -1.22063 0.12633 -1.4964 1.20932 -0.47459 0.2877 -0.28712 -18.0804 0.0570658 -6.39878 0.146154 -4.07434 0.96619 0.157247 0.381451 0.0513176 0.404094 0.0557052 0.166437 17.3584 -0.519136 6.50434 -0.148968 2.68361 -0.156444 2.64786 -23.6076 18.244 -6.74624 6.25434 25.7782 5.96583 -1.48867 -38.3497 20.5912 -12.3999 7.16875 4.80705 6.96549 -3.87926 10.9436 74.2282 0.00483741 0.0131926 -0.0182157 -0.0414888 0.241366 -0.104026 0.0788676 0.0180988 0.0331005 0.0465059 0.0170301 0.551562 -0.0234425 0.216069 0.120713 0.111625 0.752985 -0.840105 0.199165 -1.18736 0.129957 -1.43297 1.17677 -0.454047 0.280122 -0.274683 -17.4888 0.0555788 -6.1914 0.142334 -3.94343 0.986927 0.153017 0.3868 0.0499373 0.393228 0.0542064 0.167186 17.674 -0.504852 6.59052 -0.144859 2.61138 -0.15213 2.66389 -23.7058 17.7473 -6.80982 6.08408 25.0757 5.80341 -1.53074 -36.9186 20.037 -11.9323 6.97582 4.68052 6.77798 -3.72965 11.0432 74.8103 -19 0.145568 0.138658 0.991946 -0.504775 -0.949743 -0.221265 2.60114 -0.0072947 0.925035 0.00575735 0.56917 6.1075 0.124432 2.25358 0.210165 1.35342 -37.1436 -0.994833 -11.9803 -1.34592 -6.59308 -19.354 1.09915 -6.35671 0.945285 -3.94292 68.8003 -1.91558 23.8663 -2.35666 14.747 34.6809 -0.0313197 12.0853 0.00151117 0.0902269 -0.00960493 4.387 199.133 2.71868 71.1097 0.999187 4.59407 0.996249 26.9163 1044.81 21.886 341.283 7.55018 28.7565 7.01781 108.843 -558.348 19.5449 -185.037 5.84516 16.097 6.58293 -60.801 410.496 1702.63 0.145985 0.145634 0.95518 -0.481208 -0.941559 -0.210162 2.56866 -0.00698049 0.912646 0.00573102 0.56143 6.17222 0.121106 2.26925 0.204555 1.36295 -35.9423 -0.965746 -11.5907 -1.307 -6.37518 -18.6342 1.07044 -6.11865 0.921308 -3.7962 67.5513 -1.86183 23.4253 -2.29044 14.471 34.0723 -0.0294546 11.8683 0.0018068 0.088912 -0.00900214 4.30498 198.675 2.64599 70.8287 0.972419 4.47141 0.969557 26.7354 1012.67 21.2514 330.756 7.3311 27.9295 6.81382 105.466 -539.362 19.0368 -178.723 5.6941 15.6934 6.41197 -58.711 402.257 1673.98 0.0104623 0.00764277 0.0784149 -0.114537 0.0555606 -0.0493988 0.187692 0.00762444 0.0422388 0.0602267 0.0189686 0.327742 0.319812 0.160046 0.498381 0.105434 -3.13678 0.0747404 -1.09132 -0.0835451 -0.612268 -4.35026 1.10892 -0.962883 0.40254 -0.359146 -3.71922 -1.69599 -1.14932 -0.865804 -0.787738 2.51475 0.0724416 0.659489 0.0103545 0.543249 -0.00748186 0.0875619 10.3988 6.72327 4.53619 2.28329 10.476 2.29544 2.24843 94.2283 -1.1835 32.3451 -0.197042 1.94805 -0.156612 11.391 -124.023 20.0333 -32.2476 10.2725 6.87464 9.12022 -4.19292 29.9183 109.429 0.0104333 0.00804649 0.075653 -0.110803 0.0530345 -0.0477006 0.184814 0.00742538 0.04185 0.0585741 0.0189178 0.331589 0.310954 0.159928 0.484574 0.105112 -3.03802 0.0727854 -1.05712 -0.0811253 -0.592884 -4.21902 1.07844 -0.932603 0.391576 -0.346971 -3.58295 -1.64885 -1.10637 -0.841715 -0.759231 2.46576 0.070543 0.648175 0.0101058 0.528341 -0.00723437 0.0874981 10.3822 6.53706 4.50119 2.22005 10.1858 2.23186 2.21647 91.3791 -1.15304 31.3693 -0.19237 1.89196 -0.153046 11.0487 -120.382 19.4828 -31.2853 9.98942 6.68777 8.8691 -4.0534 29.2735 107.421 0.467941 -0.535825 1.26943 2.00738 1.17602 -0.938793 8.47655 0.528625 2.78706 0.338147 1.71027 -23.2331 -0.195722 -7.63396 -0.239802 -4.66429 -45.0538 4.07236 -15.5565 2.79008 -8.57757 77.0603 4.42601 27.5415 5.15168 17.5187 -85.1783 -5.28948 -26.9971 -3.13335 -16.0345 115.339 4.97547 38.1107 1.68493 3.20783 1.66515 12.4887 -753.132 -4.30353 -248.71 -1.35936 -5.31095 -1.42029 -81.3513 1197.94 -65.1945 409.172 -21.1449 -45.1013 -21.5719 142.939 2220.36 92.8343 776.548 33.8739 107.673 34.5485 283.502 1395.55 2022.47 0.450925 -0.5313 1.24308 1.94361 1.16081 -0.917623 8.20669 0.514023 2.69815 0.328782 1.6558 -22.817 -0.190451 -7.49831 -0.233377 -4.58072 -43.9713 3.95868 -15.1811 2.71235 -8.37389 74.7848 4.30342 26.7322 5.00908 17.0059 -83.4633 -5.14692 -26.4639 -3.04901 -15.7193 111.841 4.8381 36.954 1.63843 3.11904 1.61918 12.1089 -737.281 -4.1876 -243.491 -1.32276 -5.16858 -1.38204 -79.6547 1167.86 -63.3703 398.877 -20.5523 -43.8425 -20.968 139.33 2156.45 90.2662 754.248 32.9375 104.696 33.594 275.393 1354.29 1949.33 0.0068127 0.0174532 -0.0231603 -0.107589 0.561186 -0.252673 0.117993 0.0124955 0.0385393 0.0278662 0.023689 0.777742 0.0778351 0.276503 0.1589 0.183118 1.03377 -0.0808209 0.49578 -0.0832704 0.395478 -3.88195 -0.0568093 -1.30643 0.249175 -0.910395 -38.5104 0.305908 -12.4364 0.244471 -7.54257 1.49546 0.104614 0.492122 0.0341308 0.234272 0.0332966 0.160502 25.3594 1.67302 8.82702 0.544026 3.42405 0.558316 3.20359 -33.9617 1.72718 -14.6146 0.53955 1.77004 0.685078 -7.0176 -105.408 -1.28876 -35.4803 -0.286563 4.27344 -0.441156 -11.9232 16.7474 110.615 0.00762212 0.0195374 -0.0251136 -0.102456 0.541603 -0.244296 0.123066 0.0121554 0.0402562 0.0271236 0.0247132 0.811403 0.0756954 0.287268 0.154586 0.18913 1.06151 -0.0784612 0.500921 -0.0807928 0.395935 -3.73561 -0.0549525 -1.25718 0.242577 -0.877187 -37.3072 0.297589 -12.0461 0.237968 -7.3059 1.52375 0.101766 0.50176 0.0332018 0.228028 0.0323903 0.163835 25.8438 1.62703 8.97861 0.529071 3.3311 0.542969 3.24722 -34.2459 1.6767 -14.6198 0.523668 1.71729 0.665245 -6.96106 -101.788 -1.24796 -34.262 -0.276758 4.16056 -0.427226 -11.5128 16.8661 111.407 0.132815 0.11829 0.848418 -0.377315 -0.144679 -0.507731 2.26989 0.00544805 0.774357 0.0386109 0.454717 5.16827 0.0734134 1.98872 0.172573 1.22373 -35.2464 -0.668599 -11.8516 -0.368265 -6.91392 -13.5757 0.704465 -4.52671 0.35961 -3.00359 10.4193 -1.51467 3.89157 -0.805054 2.26083 29.0076 0.0505224 9.82528 0.0112756 0.348349 0.0154537 3.38024 167.911 1.58843 61.7249 0.557307 3.76703 0.57795 24.3932 1099.47 15.62 369.351 4.83638 9.6887 4.92298 125.06 -367.167 10.8779 -122.527 4.52907 5.17947 3.86179 -40.9483 329.262 1434.64 0.131541 0.121056 0.819328 -0.361925 -0.150575 -0.490557 2.22775 0.00530719 0.759836 0.0375924 0.446299 5.15608 0.0714098 1.9774 0.167939 1.21615 -34.1582 -0.649683 -11.4858 -0.357488 -6.69961 -13.1122 0.686495 -4.37208 0.350714 -2.90283 10.4826 -1.47193 3.90143 -0.781833 2.26912 28.383 0.0492095 9.61287 0.0109909 0.339139 0.0150544 3.30661 166.099 1.54507 60.9637 0.542096 3.66585 0.562174 24.0352 1066.78 15.1795 358.37 4.69969 9.40884 4.78397 121.343 -355.448 10.604 -118.616 4.41335 5.0549 3.76414 -39.6406 321.684 1404.65 0.175988 -0.060937 0.892144 0.0362266 -1.24961 -0.115389 3.1325 0.618363 1.04755 0.27269 0.563401 -2.60792 -0.152203 -1.1185 0.00944662 -0.738642 -33.3282 1.94972 -12.2644 -0.322011 -7.8796 1.38066 -7.5563 1.72843 -0.0233681 2.25075 89.5757 -3.80123 30.2414 -1.14812 18.577 41.786 5.5446 13.9808 2.0954 2.47056 1.95236 4.69956 -84.1555 -3.29445 -33.4399 -1.2232 0.182784 -1.19622 -14.7418 934.086 -32.9911 333.59 -9.20715 8.66213 -9.78169 125.856 39.1582 -142.21 36.9494 -53.9719 -0.280587 -49.5381 28.2348 495.376 1253.09 0.171943 -0.0573443 0.865968 0.0369063 -1.21846 -0.111323 3.05345 0.601396 1.02112 0.265221 0.549348 -2.49488 -0.148004 -1.07396 0.00921818 -0.710029 -32.3814 1.89649 -11.917 -0.3129 -7.65671 1.37428 -7.3484 1.69148 -0.0223433 2.19528 87.2286 -3.69673 29.4486 -1.11641 18.0895 40.7003 5.39247 13.6175 2.0379 2.40289 1.89879 4.57747 -80.9505 -3.20356 -32.2231 -1.18947 0.178433 -1.16323 -14.2372 907.84 -32.0911 324.23 -8.9562 8.41919 -9.51506 122.332 38.6765 -138.298 36.1327 -52.4872 -0.265668 -48.1752 27.5255 482.32 1221.93 0.260297 -0.0110516 1.46807 0.964656 0.0520617 -1.41716 4.57008 0.171987 1.49751 0.174691 0.892282 -0.508507 0.091666 -0.0400653 0.127447 -0.0107929 -56.1316 2.60338 -19.4867 1.83917 -11.2175 34.4352 0.818968 10.8666 -0.19721 6.47279 -3.90155 3.12811 -1.52827 2.40413 -1.26652 60.221 1.55928 19.8661 0.530721 1.61111 0.516202 6.49986 -16.8498 1.98481 -2.81433 0.688097 2.75471 0.647292 1.00741 1609.2 -46.4454 552.173 -17.1463 -32.6174 -16.0386 194.979 922.28 16.2055 296.733 4.28429 -1.62217 4.89878 91.7145 705.498 2104.8 0.252154 -0.0134374 1.43066 0.936301 0.0551933 -1.38013 4.43666 0.167304 1.45372 0.169921 0.866164 -0.552921 0.0891645 -0.058406 0.123921 -0.0221851 -54.6557 2.53255 -18.9738 1.78911 -10.9228 33.4625 0.796571 10.5589 -0.192109 6.28942 -3.96234 3.04236 -1.5424 2.33827 -1.26561 58.5049 1.51682 19.2996 0.51627 1.56713 0.502145 6.31428 -17.6543 1.93064 -3.15906 0.669324 2.67849 0.629627 0.839358 1566.45 -45.1814 537.499 -16.6798 -31.7294 -15.6022 189.793 896.58 15.7627 288.456 4.167 -1.58257 4.7648 89.1501 685.64 2043.27 0.0254655 0.00178446 0.172588 -0.0575644 0.204961 -0.20719 0.436225 0.0743533 0.192069 0.0956558 0.076592 0.0747927 0.1579 0.116824 0.265168 -0.0444399 -7.00871 0.189546 -2.01084 0.26888 -1.23433 -2.1714 -0.714288 -0.989144 -0.690289 -0.650751 -14.9288 0.853945 -4.99884 0.957746 -3.12348 5.60714 0.640044 2.27354 0.224026 0.824226 0.235589 1.03939 2.3925 3.39811 2.77537 1.18822 5.7064 1.23622 2.28972 213.429 -3.5419 64.7706 -1.20516 -5.04413 -1.25644 17.4194 -61.4022 -13.7341 -25.491 -3.76367 -13.2362 -4.13574 -11.9108 64.0725 207.323 0.0246821 0.00155119 0.167947 -0.0561195 0.199555 -0.201508 0.423432 0.0722786 0.186502 0.0929863 0.0743283 0.068758 0.153493 0.112246 0.257769 -0.0439947 -6.81674 0.184244 -1.95594 0.26136 -1.20062 -2.11387 -0.694405 -0.962568 -0.671069 -0.633213 -14.5237 0.830121 -4.8632 0.931012 -3.03864 5.44537 0.622184 2.20833 0.217775 0.801224 0.229015 1.00979 2.2408 3.30328 2.66958 1.15506 5.54717 1.20172 2.21636 207.547 -3.44281 62.9881 -1.17143 -4.90302 -1.22129 16.9417 -59.7466 -13.3518 -24.7991 -3.65894 -12.8677 -4.02064 -11.5849 62.2394 201.251 -0.0877931 -0.122829 -0.454335 0.940391 0.0888932 -0.0853473 -1.53715 0.0916468 -0.510685 0.067602 -0.308101 -5.19806 -0.221008 -1.45924 -0.167951 -0.801992 19.2957 1.35706 5.95235 1.29237 3.04758 36.9092 -5.8631 14.0093 -3.95827 9.17265 -6.24226 0.0866812 0.405641 -0.481888 1.22551 -20.0818 0.767603 -6.69778 0.271497 0.54956 0.266735 -2.23554 -163.536 -4.67996 -48.85 -1.61342 -3.56568 -1.50264 -12.5698 -616.121 -30.4779 -195.312 -10.3779 -29.3952 -10.4501 -58.4452 1087.66 -103.678 399.033 -35.1859 -69.1185 -36.7521 158.021 -232.907 -1067.78 -0.0880045 -0.125808 -0.435061 0.908015 0.0968817 -0.0866607 -1.5173 0.0889818 -0.50418 0.0655788 -0.304242 -5.18652 -0.214976 -1.46317 -0.16339 -0.806497 18.6157 1.318 5.73901 1.25492 2.93402 35.7568 -5.7027 13.5765 -3.85027 8.89077 -6.42467 0.0839811 0.274333 -0.468907 1.11867 -19.7209 0.745251 -6.57794 0.263589 0.533039 0.258948 -2.19589 -161.756 -4.55219 -48.4174 -1.56933 -3.46879 -1.46165 -12.5312 -595.892 -29.6018 -188.848 -10.0798 -28.5451 -10.1502 -56.4756 1054.87 -100.849 387.061 -34.2292 -67.2388 -35.7503 153.317 -228.135 -1047.99 0.00032494 0.000536185 0.000695277 -0.00619848 0.000815314 0.00562488 0.00595048 0.0249751 0.00378824 0.0558267 0.00227221 0.0240578 0.0933564 0.0161006 0.238917 0.01382 -0.025412 -0.136049 -0.00481102 -0.288866 0.0105872 -0.23522 0.00870498 -0.0501777 0.345947 0.0146151 -0.0544628 2.33965 -0.0565781 0.165555 -0.0413634 0.0801022 0.221995 0.0427869 0.078975 0.496286 0.0829135 0.026552 0.786175 2.00548 0.435835 0.678072 5.13276 0.707582 0.261961 0.710731 2.56374 0.16868 0.775356 5.4434 0.70051 -0.000232406 -6.70978 0.137903 -1.7026 0.561878 6.56367 0.238878 -0.168046 0.953789 4.72678 0.000354754 0.000615143 0.000593795 -0.00594392 0.000639654 0.00551278 0.00613074 0.0242848 0.00379901 0.0542845 0.00227934 0.0254071 0.0907746 0.0163282 0.232312 0.0138425 -0.0231595 -0.132282 -0.00415664 -0.280868 0.010617 -0.227131 0.00848395 -0.0482599 0.336394 0.014533 -0.047587 2.27495 -0.0532169 0.160992 -0.0391362 0.0809514 0.215859 0.0426303 0.0767921 0.482575 0.0806216 0.0261634 0.807711 1.95002 0.438236 0.659319 4.99086 0.688013 0.259552 0.661879 2.49276 0.154193 0.753884 5.29269 0.681109 -0.00356024 -6.49407 0.134465 -1.64542 0.546464 6.38244 0.232397 -0.160004 0.954645 4.75518 -0.270133 0.0894862 -1.25797 -1.1028 -0.735798 1.39601 -4.77233 -0.110847 -1.40054 -0.14622 -0.845688 3.81863 -0.0847499 1.62817 0.076817 1.16789 51.8386 -1.01278 16.9839 -1.59448 9.3281 -42.2312 0.695208 -13.423 0.118027 -7.91845 48.934 -0.803397 17.0074 -0.328072 10.9577 -63.3389 -1.08833 -19.4861 -0.318922 -1.45381 -0.285763 -5.41051 120.765 -1.75266 47.7396 -0.605405 1.65477 -0.586286 21.0797 -1600.79 17.4809 -528.238 5.63464 29.0353 6.06273 -172.742 -1214 -0.0560501 -394.515 -0.621195 -8.07408 1.27735 -122.815 -747.55 -1791.94 -0.259976 0.0933397 -1.22935 -1.06646 -0.725429 1.36085 -4.61645 -0.107657 -1.35378 -0.141991 -0.817402 3.84558 -0.0823252 1.62744 0.0748348 1.16224 50.5307 -0.98392 16.5563 -1.54941 9.09589 -40.9505 0.679629 -13.0135 0.117597 -7.67596 47.9103 -0.778924 16.6475 -0.317376 10.7211 -61.3747 -1.05712 -18.8759 -0.309717 -1.41196 -0.277458 -5.23677 120.202 -1.70249 47.3472 -0.588114 1.61198 -0.569516 20.8075 -1559.08 16.9802 -514.488 5.4732 28.2125 5.88929 -168.254 -1178.24 0.0159898 -382.866 -0.577997 -7.79601 1.26743 -119.164 -724.987 -1731.89 -0.00129748 -0.00407808 0.0221496 0.0430243 -0.383872 0.182365 -0.0239478 -0.0134995 -0.00992657 -0.0163939 -0.00665593 -0.179404 0.168441 -0.0670999 0.148475 -0.0365609 -0.979927 0.189355 -0.350299 0.432021 -0.216007 1.63827 -1.19303 0.569528 -0.505388 0.3734 25.6713 -1.35498 8.45678 -0.972244 5.18923 -0.316127 -0.116725 -0.122485 -0.051305 -0.141786 -0.052502 -0.0534445 -5.70594 3.50807 -2.05501 1.12661 3.09185 1.17111 -0.788 32.2831 -4.06143 11.3029 -0.99451 -9.38171 -1.22899 4.15619 46.9377 -22.3356 16.1559 -9.11115 -9.33421 -8.79136 5.71909 -3.6678 -24.3894 -0.00163082 -0.004859 0.0224727 0.0410059 -0.371754 0.176754 -0.0264613 -0.0131392 -0.0107212 -0.0159574 -0.00712151 -0.193049 0.163737 -0.0714541 0.144324 -0.0392819 -0.973218 0.18393 -0.34745 0.419861 -0.214181 1.57697 -1.16032 0.548381 -0.491662 0.359725 24.9089 -1.31734 8.20539 -0.945266 5.03516 -0.3347 -0.113609 -0.128294 -0.0499269 -0.13801 -0.0510906 -0.0550937 -5.93552 3.4101 -2.12747 1.09515 3.00542 1.13841 -0.809411 31.8347 -3.94498 11.1393 -0.965729 -9.11761 -1.19371 4.09155 45.331 -21.7235 15.605 -8.86121 -9.08092 -8.55015 5.52534 -3.80132 -25.0914 -0.151152 -0.0817187 -0.924188 -0.0601819 -0.249357 0.914928 -2.49489 -0.0191852 -0.783644 -0.0874216 -0.456368 -3.48731 -0.0553107 -1.05137 -0.256304 -0.500382 40.9266 0.295468 13.6367 0.0237754 7.99294 -2.1573 -0.457697 -1.02846 -0.614801 -0.576032 17.5828 0.125631 6.2089 -0.120059 4.12772 -30.9119 -0.161047 -9.91116 -0.0495473 -0.749458 -0.0506194 -3.04045 -112.08 -1.19243 -34.9792 -0.408049 -5.54542 -0.421816 -10.0615 -1358.77 -7.67675 -452.971 -2.24421 -2.1985 -2.16949 -151.062 -58.2746 -8.5364 -25.0258 -3.29525 -11.3726 -3.12197 -12.0281 -340.519 -1386.8 -0.146215 -0.0774594 -0.900796 -0.0568358 -0.245773 0.890875 -2.41977 -0.018655 -0.759923 -0.0849963 -0.442511 -3.34812 -0.0537813 -1.00803 -0.249194 -0.477956 39.8448 0.287442 13.2763 0.0232894 7.78192 -2.0674 -0.444654 -0.989945 -0.59743 -0.553996 17.2139 0.122338 6.07643 -0.11638 4.03727 -30.0075 -0.156598 -9.62049 -0.0481779 -0.728671 -0.0492201 -2.95081 -108.066 -1.15946 -33.7069 -0.396767 -5.39158 -0.410154 -9.68137 -1322.35 -7.46779 -440.829 -2.18323 -2.14167 -2.11055 -147.014 -56.119 -8.29341 -24.1525 -3.20183 -11.0515 -3.03339 -11.6351 -330.701 -1345.65 0.0416422 0.0298454 0.365306 0.27933 -0.397443 -0.384009 0.748352 0.118131 0.273382 0.0029931 0.161191 1.24964 0.750472 0.468395 0.213657 0.307838 -13.8823 2.11183 -4.46612 0.555575 -3.01301 10.6679 0.820717 3.73553 1.79498 2.34536 27.1185 1.56 9.35944 -1.32883 5.72674 10.1129 1.07529 3.59625 0.300602 0.0424987 0.312881 1.34676 39.5812 15.9267 14.2963 5.418 4.54365 5.39545 5.49673 395.419 -39.2023 129.337 -14.6607 -9.60107 -14.0604 41.1626 305.818 17.464 105.737 12.8448 35.6111 8.91443 37.6598 121.557 436.971 0.039848 0.027505 0.356583 0.270255 -0.384033 -0.374154 0.721882 0.114855 0.263882 0.00288368 0.155557 1.18298 0.729738 0.444739 0.207731 0.292894 -13.5251 2.05339 -4.35159 0.54006 -2.93529 10.3474 0.797615 3.62364 1.74512 2.27523 26.2867 1.51694 9.07332 -1.29229 5.55198 9.78138 1.04547 3.47937 0.292258 0.0410839 0.304195 1.30362 37.8067 15.4866 13.6742 5.26831 4.41764 5.24639 5.2691 384.997 -38.1173 125.934 -14.2551 -9.33264 -13.6713 40.0833 296.88 16.9734 102.651 12.4873 34.6221 8.66543 36.5633 117.729 422.295 -0.40159 0.29525 -1.647 -1.98549 -0.525766 1.55367 -7.03051 -0.184943 -2.26149 -0.237986 -1.39311 12.5137 -0.00431788 4.57152 0.0875396 2.85468 67.1271 -2.06133 22.0323 -2.4169 12.3352 -81.4774 -1.14228 -25.281 -2.16467 -16.0443 34.5205 -1.38744 14.6132 -0.432857 9.98128 -92.4578 -1.78794 -30.1426 -0.463828 -2.3361 -0.554266 -9.56742 395.724 -0.0900701 140.463 -0.0336581 1.96621 -0.0186176 52.5426 -2050.08 36.7281 -676.963 14.8528 43.8173 12.6929 -221.346 -2509.55 -37.3118 -802.09 -6.04956 -55.9592 -7.61233 -241.041 -1081.24 -2137.91 -0.386463 0.295965 -1.60923 -1.92054 -0.524954 1.51399 -6.7987 -0.17954 -2.18649 -0.230994 -1.34701 12.3506 -0.00419483 4.50603 0.0852462 2.81232 65.4087 -2.00172 21.4694 -2.3472 12.023 -78.9934 -1.10699 -24.5052 -2.10101 -15.5529 34.003 -1.34778 14.355 -0.419474 9.7929 -89.5544 -1.73585 -29.1935 -0.450187 -2.26775 -0.538057 -9.26435 388.548 -0.0875032 137.833 -0.0326999 1.91444 -0.018083 51.5071 -1995.79 35.6626 -659.048 14.4234 42.5507 12.325 -215.498 -2434.9 -36.1957 -778.163 -5.85481 -54.3267 -7.37477 -233.796 -1048.13 -2062.84 -0.00608416 -0.0103225 -0.0131345 0.11115 0.00634624 -0.106395 -0.105657 0.0187565 -0.0387528 0.0150945 -0.0208893 -0.465115 0.136545 -0.16098 0.170115 -0.0813253 0.537365 0.00269766 0.162265 0.378476 0.0551169 3.7959 0.594929 1.52294 0.436697 0.948985 -0.511921 -1.16129 -0.291706 -0.996604 -0.181433 -1.35041 0.158064 -0.480428 0.0524239 0.126615 0.0529602 -0.181027 -15.2784 2.94838 -5.22409 0.979286 3.67177 1.01953 -1.82836 -16.8572 -0.0741211 -5.26551 0.0526795 -8.03569 0.00847911 -1.51589 97.4306 10.5068 36.97 3.34566 7.78917 3.436 15.2128 -15.2714 -83.8276 -0.00660156 -0.0117886 -0.0110692 0.106754 0.00909326 -0.10454 -0.108554 0.0182445 -0.0396285 0.0146751 -0.0214897 -0.490224 0.132835 -0.16921 0.165482 -0.0867093 0.486641 0.00251221 0.145794 0.368026 0.0463145 3.66933 0.578576 1.47371 0.424637 0.918441 -0.603489 -1.12988 -0.319027 -0.969743 -0.197774 -1.36245 0.153749 -0.483668 0.0509925 0.123096 0.0515138 -0.181573 -15.6791 2.86826 -5.35456 0.952673 3.57176 0.991823 -1.8698 -15.6354 -0.069736 -4.86741 0.0520551 -7.81383 0.0090292 -1.3894 94.3841 10.2181 35.8318 3.25361 7.57422 3.34159 14.7544 -15.2682 -84.2444 -20 0.0349016 0.0592941 0.0668376 -0.633127 0.0583602 0.583111 0.637069 0.062569 0.193933 0.0354849 0.102981 2.66911 0.192271 0.817735 0.0840771 0.438868 -2.42724 -0.574947 -0.606167 -0.202463 -0.161002 -24.3073 -0.130376 -8.23562 0.495085 -4.93503 -3.90667 2.7466 -0.780235 1.20826 -0.373692 8.55302 0.563075 2.69039 0.194439 0.324404 0.183075 0.78764 87.6329 4.16646 27.6698 1.42626 1.84041 1.39659 8.17352 67.5654 10.9939 18.7476 3.66827 4.02112 4.30543 3.75567 -701.561 -4.56053 -237.354 -1.96197 6.87991 -1.95534 -81.3403 101.585 515.442 0.0379859 0.0675171 0.0564249 -0.606858 0.040293 0.571577 0.655371 0.0609451 0.200576 0.0346265 0.107413 2.80838 0.187064 0.866237 0.0819312 0.469554 -2.19945 -0.557591 -0.535589 -0.195258 -0.123766 -23.467 -0.12529 -7.95116 0.48335 -4.76423 -3.20564 2.67159 -0.559996 1.17598 -0.243761 8.63511 0.548447 2.72249 0.18938 0.316523 0.17833 0.801553 89.813 4.0536 28.441 1.38764 1.79339 1.35878 8.46093 62.6827 10.6626 17.2195 3.55727 3.87978 4.17721 3.31203 -678.933 -4.40599 -229.702 -1.89844 6.72719 -1.89157 -78.7194 101.602 517.953 0.172616 0.022384 0.98773 0.448976 0.573252 -1.20887 3.07468 -0.187328 1.17609 -0.0618021 0.721949 0.926528 0.154638 0.553793 0.136775 0.447679 -39.5995 -1.6592 -13.2284 -0.419252 -7.55381 17.0622 1.92116 4.97469 1.47045 2.58828 -38.5829 -0.223035 -12.7331 -0.210604 -7.47589 41.098 -1.59686 15.0862 -0.5718 -0.446491 -0.573002 5.95871 29.054 3.25836 14.8386 1.05876 2.8848 1.06467 8.27293 1190.45 37.2251 397.632 11.686 11.8666 11.6664 133.172 486.523 40.6569 149.291 6.92825 31.0175 11.2099 40.768 488.37 1430 0.167265 0.0204356 0.961602 0.435323 0.559478 -1.17605 2.98439 -0.182159 1.14179 -0.0601264 0.700902 0.872937 0.150323 0.529115 0.13295 0.429653 -38.5267 -1.61344 -12.87 -0.407846 -7.34949 16.5661 1.8673 4.82901 1.42924 2.51172 -37.5843 -0.217087 -12.4039 -0.204928 -7.28291 39.9134 -1.55281 14.6528 -0.556024 -0.434449 -0.557196 5.78835 27.662 3.16744 14.2312 1.02921 2.80413 1.03496 7.97794 1157.94 36.1977 386.774 11.3636 11.5419 11.3445 129.535 472.595 39.5183 145.004 6.73215 30.1491 10.895 39.5873 474.426 1388.12 0.0113525 0.00930744 0.0861285 -0.154253 0.0527571 -0.0380875 0.209505 0.124451 0.0682017 0.130322 0.0249779 0.420773 0.18629 0.144131 0.208073 0.065383 -3.03887 -0.382729 -1.08046 -0.403506 -0.640709 -5.91309 -2.15376 -1.94438 -1.72402 -1.18226 -3.75382 -0.337242 -1.1911 -0.310889 -0.728886 2.86825 1.13423 0.9416 0.361094 1.18656 0.382804 0.304329 13.8247 4.02105 4.69271 1.30857 4.49211 1.35986 1.61801 80.6421 7.24675 28.0979 2.56069 7.43889 2.54913 10.178 -170.294 -41.9832 -56.313 -14.2301 -33.7939 -14.0195 -18.5243 34.811 133.789 0.0117784 0.0108021 0.0823426 -0.148486 0.0483933 -0.0362781 0.210467 0.121086 0.0685694 0.12679 0.025647 0.44702 0.181219 0.152782 0.202416 0.0711671 -2.93051 -0.371844 -1.04248 -0.392221 -0.617965 -5.72182 -2.09467 -1.88131 -1.67663 -1.14397 -3.54587 -0.327731 -1.12336 -0.302205 -0.687801 2.85062 1.10356 0.936139 0.351331 1.1544 0.372452 0.302783 14.2615 3.91159 4.83617 1.27294 4.36998 1.32284 1.66447 77.9911 7.04118 27.1807 2.48812 7.23103 2.47692 9.84981 -165.072 -40.8316 -54.5841 -13.8397 -32.865 -13.6349 -17.9543 34.4116 133.248 -0.133608 -0.149122 -0.875178 0.730678 1.08958 -0.0854616 -2.24056 0.0297591 -0.722106 0.0236456 -0.433549 -6.46818 -0.0370776 -1.93849 -0.08631 -1.12925 37.9231 0.750006 12.9005 0.575046 7.68061 26.455 -0.707364 9.10318 -0.560273 6.09194 -75.068 -1.60022 -25.3149 -0.274263 -14.9402 -28.1016 0.243366 -9.16504 0.079461 0.168129 0.082393 -2.91628 -209.072 -0.805327 -65.0434 -0.277485 -1.94172 -0.246566 -18.5136 -1233.83 -17.2318 -417.365 -6.53573 -13.8018 -5.736 -143.324 719.171 -11.0581 245.701 -4.23539 -8.48482 -3.80924 85.8729 -313.078 -1489.08 -0.132129 -0.150683 -0.845309 0.705737 1.06861 -0.0862206 -2.19718 0.0289283 -0.708339 0.022936 -0.425303 -6.41168 -0.0360704 -1.9257 -0.0840821 -1.12257 36.7528 0.729033 12.5031 0.558787 7.44366 25.6386 -0.688497 8.82287 -0.545429 5.90602 -73.3099 -1.55635 -24.7214 -0.267229 -14.5915 -27.4804 0.236571 -8.96362 0.0772423 0.163012 0.0800942 -2.85301 -205.924 -0.783449 -64.1232 -0.269941 -1.89144 -0.23988 -18.2949 -1197.1 -16.7502 -404.952 -6.35327 -13.4124 -5.57573 -139.069 697.762 -10.7647 238.394 -4.12279 -8.26183 -3.70809 83.3242 -305.727 -1456.51 -0.00956844 -0.00698421 -0.0838951 -0.065793 0.0895537 0.090166 -0.161602 -0.0781916 -0.0412704 -0.000448477 -0.0058871 -0.293609 0.286522 -0.0911262 0.175558 -0.000841167 3.49849 -2.86049 1.29262 -0.278682 0.875963 -2.36988 8.22007 -1.19602 5.86744 -0.58636 -6.31917 -9.23389 -2.3802 -3.95877 -1.10896 -2.057 -0.665453 -0.578878 -0.233582 -0.00521472 -0.219542 -0.122388 -9.41617 6.17937 -2.99427 2.13699 3.78394 2.13663 -0.907697 -109.268 59.3507 -39.1261 20.305 5.59694 20.4312 -14.7967 -64.1195 148.059 -28.7226 49.9229 105.683 48.7577 -14.3995 -23.3025 -95.8653 -0.0090295 -0.00609201 -0.082268 -0.0634007 0.0859458 0.0880679 -0.154815 -0.0760442 -0.0393529 -0.000431345 -0.00525197 -0.270442 0.278658 -0.083584 0.170751 0.002212 3.41652 -2.78191 1.26185 -0.270954 0.854773 -2.29425 7.99459 -1.15966 5.70649 -0.568131 -6.10501 -8.98028 -2.30127 -3.84997 -1.07032 -1.98054 -0.647177 -0.556312 -0.227167 -0.00503056 -0.213512 -0.116796 -8.83185 6.00977 -2.80336 2.07834 3.68033 2.07799 -0.846471 -106.562 57.7201 -38.1501 19.7472 5.44168 19.8699 -14.4236 -62.1684 143.997 -27.8703 48.5535 102.784 47.4202 -13.9828 -22.4928 -92.1405 0.183389 -0.00443407 1.00471 0.580651 0.683937 -1.27332 3.26092 -0.0117669 1.10706 -0.027041 0.739764 -0.188955 -0.0541947 0.242749 -0.197519 0.36697 -37.5493 0.643553 -13.4709 0.683917 -7.9276 21.8751 1.84985 7.33382 0.182244 4.29608 -48.9884 0.00958507 -16.0861 -0.150051 -9.47008 43.4843 -0.055117 14.6963 -0.0547784 -0.19208 -0.0161388 5.00703 -6.08861 -1.16983 4.56442 -0.378117 -4.26213 -0.369643 5.82998 1052.54 -8.14416 369.409 -3.66356 -9.79999 -3.2155 135.612 618.049 36.6224 206.962 11.1962 5.93183 11.6409 69.5364 515.423 1502.53 0.178438 -0.00409858 0.976916 0.564884 0.66479 -1.23823 3.1721 -0.0114409 1.0769 -0.0262954 0.719597 -0.179154 -0.0527038 0.237618 -0.192089 0.357813 -36.5141 0.625909 -13.0996 0.665155 -7.70906 21.2776 1.79906 7.13348 0.17728 4.17875 -47.6297 0.00932772 -15.6399 -0.14591 -9.20732 42.2965 -0.0535788 14.2948 -0.0532653 -0.186779 -0.0156873 4.87023 -5.82191 -1.13765 4.47218 -0.367714 -4.14495 -0.359473 5.68088 1023.55 -7.9211 359.237 -3.56313 -9.53127 -3.12739 131.878 601.134 35.6167 201.298 10.8888 5.76965 11.3213 67.6331 501.323 1461.61 0.307154 -0.621045 0.280132 2.84965 5.70421 -2.52322 5.34625 0.424632 1.91717 0.469557 1.15505 -27.2356 -0.0558352 -8.70919 -0.175845 -5.29395 -10.9534 2.29489 -3.59751 2.02532 -1.96102 101.567 7.66421 35.1463 5.94659 22.3548 -419.139 0.143097 -137.844 -1.08219 -82.5612 70.2442 3.78714 24.6246 1.25224 4.21449 1.33267 8.99631 -888.794 -1.29867 -288.406 -0.49388 -4.18208 -0.415634 -90.8128 316.333 -43.1953 104.607 -13.9249 -38.1987 -14.4454 34.2554 2718.88 141.526 930.027 46.4763 111.794 48.6609 326.003 821.722 383.018 0.287104 -0.633131 0.298039 2.74859 5.59854 -2.46966 5.09832 0.412878 1.83077 0.456441 1.10289 -27.1241 -0.0545081 -8.68236 -0.171859 -5.27631 -11.1438 2.22969 -3.66329 1.96814 -2.00818 98.3891 7.45432 34.0517 5.7828 21.6633 -409.574 0.128707 -134.706 -1.06045 -80.6836 67.435 3.68235 23.6546 1.21757 4.09685 1.29582 8.651 -878.289 -1.26751 -285.124 -0.48185 -4.08563 -0.405695 -89.8674 317.072 -41.9674 104.892 -13.528 -37.1197 -14.0349 34.378 2637.6 137.652 902.284 45.204 108.717 47.3289 316.318 791.495 324.241 -0.248118 0.0319538 -1.326 -0.94173 -0.421089 1.43833 -4.24341 -0.169758 -1.29004 -0.101365 -0.792064 1.43785 0.0505381 0.799134 0.03308 0.523897 53.8901 -3.14467 18.404 -1.81953 10.7131 -35.4501 0.787522 -12.0217 0.331794 -7.46926 30.8387 0.250026 10.2574 0.295664 6.5032 -54.5144 -1.48167 -17.1491 -0.493608 -0.910928 -0.498385 -4.98727 47.0833 1.09732 22.5883 0.472704 0.724382 0.435023 12.2488 -1641.49 61.4824 -557.901 20.5533 33.7496 20.4758 -192.488 -1001.75 10.416 -338.149 7.74811 2.56886 4.61483 -115.593 -622.766 -1854.49 -0.238908 0.0368099 -1.29443 -0.91043 -0.419068 1.40127 -4.10543 -0.164994 -1.24747 -0.0984919 -0.76598 1.52141 0.049204 0.818155 0.0322537 0.534162 52.4971 -3.05649 17.9278 -1.76814 10.4368 -34.3664 0.766816 -11.6546 0.323588 -7.24176 30.3325 0.243257 10.0897 0.288064 6.39322 -52.8257 -1.4401 -16.6143 -0.479759 -0.885131 -0.484398 -4.82907 48.4312 1.06834 22.8472 0.460088 0.706251 0.423448 12.2047 -1597.94 59.7579 -543.092 19.9766 32.7953 19.9015 -187.375 -972.026 10.1492 -328.12 7.53992 2.51696 4.49411 -112.168 -603.954 -1793.68 0.000202647 0.000580815 -0.00286873 -0.00615071 0.0511238 -0.0236709 0.0037438 -0.010578 -0.00240264 -0.0364797 -0.011456 0.025546 0.196793 0.0217898 0.114089 0.0083931 0.123624 0.3221 0.0735117 0.824234 0.151973 -0.240661 -2.05608 -0.0633153 -0.982931 -0.13492 -3.48241 -0.6897 -1.94182 -0.92479 -1.46556 0.0497537 -0.0918217 -0.0150817 -0.0408033 -0.316817 -0.0405883 -0.0263807 0.813663 4.10996 0.548677 1.37553 2.38282 1.34441 0.36417 -3.9665 -6.87504 -2.01169 -2.03826 -17.579 -1.9401 -1.14312 -7.08459 -40.4904 -2.04835 -14.7979 -19.3774 -15.1902 -0.457849 0.581911 3.65783 0.000247557 0.000686147 -0.00291249 -0.00586401 0.0494936 -0.0229379 0.0040784 -0.0102799 -0.00218766 -0.0354557 -0.0110448 0.0273699 0.191285 0.0220282 0.110897 0.00866892 0.122807 0.3131 0.0723367 0.801175 0.148251 -0.231672 -1.99843 -0.060774 -0.95535 -0.130668 -3.37811 -0.67038 -1.88517 -0.898882 -1.42315 0.052178 -0.0892341 -0.0133763 -0.0396548 -0.307923 -0.0394457 -0.0252072 0.843905 3.99493 0.551034 1.33703 2.31615 1.30678 0.35991 -3.91179 -6.68293 -1.97419 -1.98132 -17.0872 -1.88591 -1.11741 -6.84197 -39.3551 -1.97588 -14.3829 -18.8336 -14.7643 -0.439746 0.598781 3.74704 0.220451 -0.0427658 1.13027 0.827128 0.726883 -1.37639 3.91543 -0.0591514 1.38694 0.0755801 0.840508 -1.85476 0.018477 -0.37372 0.14474 -0.207999 -42.6014 -1.14139 -14.0449 0.086848 -7.68576 31.4812 0.816761 9.54088 1.77321 5.43119 -51.0291 0.522403 -17.0282 0.372731 -10.3556 52.183 -0.503653 18.1512 -0.177852 0.76046 -0.178166 6.51386 -59.9519 0.394899 -14.7441 0.134062 3.07769 0.125121 -1.50407 1204.02 22.5725 399.649 7.47215 0.534387 7.18473 131.432 898.913 19.2857 281.959 2.99158 36.8076 5.32406 82.2505 618.274 1658.96 0.213693 -0.04318 1.10041 0.802836 0.709386 -1.33906 3.80127 -0.0575228 1.34661 0.0734597 0.81607 -1.83777 0.0179625 -0.374841 0.140683 -0.209139 -41.4495 -1.10989 -13.6653 0.0843033 -7.47868 30.5836 0.793835 9.26797 1.72389 5.27549 -49.7092 0.507816 -16.5878 0.362155 -10.0876 50.6875 -0.489789 17.6317 -0.172956 0.739161 -0.17326 6.32782 -59.0307 0.383903 -14.5825 0.130329 2.99141 0.121636 -1.54483 1171.22 21.9495 388.763 7.26595 0.522295 6.98646 127.853 873.538 18.7459 273.989 2.90668 35.7843 5.17466 79.9178 600.71 1610.37 0.00319751 0.00892746 -0.0127452 -0.0323987 0.183241 -0.0781893 0.0587766 0.0673542 0.0292641 0.101895 0.0351509 0.386266 -0.00164649 0.136423 0.151476 0.106825 0.536135 -0.88246 0.13926 -0.952811 -0.0262953 -1.23229 1.70564 -0.414488 1.70164 -0.208868 -12.1145 0.132207 -3.6766 0.131421 -2.13107 0.790244 0.597821 0.349804 0.196674 0.904363 0.218668 0.172172 12.2704 -0.0320784 4.25468 0.0156436 3.17958 0.0384601 1.54071 -16.6683 18.124 -4.75189 5.76014 19.5673 5.76064 -1.0347 -35.3433 32.3141 -11.9218 11.3928 32.3257 12.219 -4.11217 9.38676 57.0564 0.00358677 0.00981118 -0.0135026 -0.0304668 0.176378 -0.0753976 0.06138 0.06551 0.0298756 0.0991043 0.0350458 0.399273 -0.00158707 0.140568 0.147306 0.108635 0.544135 -0.857874 0.143051 -0.926258 -0.0208943 -1.17832 1.65906 -0.396279 1.65502 -0.198946 -11.7197 0.128942 -3.55492 0.128068 -2.06009 0.805827 0.581452 0.352709 0.191293 0.879597 0.212681 0.17167 12.4274 -0.0309003 4.30292 0.0153037 3.09205 0.0374898 1.55371 -16.6768 17.6191 -4.77765 5.59964 19.022 5.6001 -1.05893 -33.984 31.4316 -11.4626 11.0819 31.44 11.8851 -3.95374 9.4586 57.3351 -0.112275 -0.145322 -0.679568 0.943434 1.00082 -0.328401 -1.94166 0.16385 -0.748822 0.1767 -0.524176 -6.1085 -0.25479 -1.75086 -0.261871 -0.925082 29.6875 1.50767 9.71896 1.23742 5.51389 36.0546 -5.39361 13.4113 -3.92998 9.63918 -67.1276 -2.43099 -21.2655 -0.612503 -12.4006 -25.1069 1.36975 -9.27226 0.499253 1.46904 0.488256 -3.72159 -191.472 -5.36837 -57.91 -1.79184 -5.52167 -1.74464 -15.3309 -973.95 -35.4694 -321.501 -12.1977 -29.2715 -11.6032 -105.157 1034.25 -92.3924 372.763 -29.8234 -67.7954 -31.2594 144.03 -288.355 -1299.48 -0.111191 -0.146219 -0.655469 0.912646 0.980907 -0.322223 -1.90519 0.159206 -0.733901 0.171675 -0.513185 -6.04147 -0.247795 -1.7365 -0.254689 -0.91999 28.7479 1.46485 9.41042 1.20222 5.33734 34.9646 -5.24625 13.0089 -3.82249 9.35282 -65.5253 -2.36368 -20.7625 -0.595881 -12.109 -24.5594 1.33091 -9.06516 0.485087 1.42723 0.474396 -3.63536 -188.29 -5.22097 -57.0147 -1.74261 -5.37019 -1.69675 -15.1436 -944.364 -34.4635 -311.721 -11.8522 -28.4402 -11.2744 -101.949 1003.81 -89.8735 361.831 -29.0134 -65.9445 -30.4085 139.831 -281.633 -1270.95 -0.000559067 -0.000973303 -0.00093036 0.00951961 -0.000215494 -0.00937894 -0.00943889 -0.000256128 -0.00453109 -0.0327167 -0.00185424 -0.0431394 0.110253 -0.0218313 -0.0560403 -0.0148565 0.0397491 0.561558 0.00827617 0.963914 -0.0319141 0.342738 0.755975 0.0247037 1.0908 -0.0183505 0.0115455 1.60429 0.179529 1.01603 0.148561 -0.117822 -0.00212625 -0.0507318 -0.00175501 -0.270463 -0.00268902 -0.0250081 -1.4038 2.36718 -0.627975 0.789943 -1.20379 0.790645 -0.317882 -1.30364 -12.428 -0.324642 -4.15758 -21.3323 -4.02236 -0.0306858 9.27184 13.6903 1.47687 4.92423 19.7345 4.69207 -0.583949 -1.30271 -7.38902 -0.000591174 -0.00106993 -0.000777501 0.00915356 -7.53565e-06 -0.00919148 -0.00957145 -0.000249167 -0.00453727 -0.0318163 -0.00188209 -0.0446013 0.107215 -0.0221136 -0.0544994 -0.0149784 0.0358386 0.54608 0.00710863 0.937347 -0.0315999 0.331422 0.735121 0.0233971 1.06072 -0.018224 0.00412859 1.56008 0.17221 0.988012 0.143038 -0.11782 -0.00206846 -0.0504167 -0.00170692 -0.26302 -0.00261523 -0.0246807 -1.42203 2.30196 -0.629649 0.768177 -1.17069 0.76886 -0.315453 -1.20542 -12.0854 -0.294907 -4.04299 -20.7444 -3.91149 -0.0228948 8.98258 13.3126 1.42488 4.7884 19.1903 4.56265 -0.571647 -1.29363 -7.36644 0.369096 -0.347 1.19143 1.61207 1.20544 -1.19128 6.64269 0.266412 2.14396 0.253904 1.35964 -14.8098 -0.0304665 -4.79712 -0.166375 -2.83431 -45.3073 2.99333 -16.0357 2.43422 -8.56571 61.5692 7.1145 19.5935 4.24264 12.6277 -82.6154 0.413753 -27.4962 -0.391867 -16.283 89.8103 2.48895 29.3864 0.831854 2.42822 0.81659 9.35398 -472.105 -0.771226 -154.445 -0.214506 -3.67744 -0.262533 -49.5473 1290.8 -53.9265 449.923 -17.5709 -43.1214 -18.1994 162.617 1765.03 146.254 572.676 52.7031 88.5752 48.5228 179.107 1079.78 1775.26 0.355305 -0.345904 1.16615 1.55994 1.18584 -1.16255 6.42686 0.258967 2.07387 0.246748 1.31549 -14.581 -0.0297682 -4.72474 -0.161953 -2.79215 -44.2012 2.90976 -15.6419 2.36602 -8.35965 59.7242 6.91565 19.0036 4.12371 12.2489 -80.8026 0.402273 -26.8932 -0.381765 -15.9272 87.0387 2.41943 28.4769 0.808622 2.35986 0.793767 9.06243 -462.892 -0.752964 -151.456 -0.209614 -3.57956 -0.256315 -48.6048 1257.92 -52.4201 438.432 -17.0799 -41.9119 -17.691 158.446 1713.54 142.17 555.933 51.2316 86.0957 47.167 173.845 1047.34 1711.64 0.0143958 0.00864699 0.107868 -0.12594 0.0931635 -0.0885461 0.252105 0.0933241 0.123645 0.16481 0.0600883 0.360672 0.0240898 0.188266 0.19005 0.17462 -4.39324 0.0288057 -1.42244 -0.32875 -0.750169 -5.17682 -1.39421 -2.02272 -1.28292 -0.781106 -6.08291 0.71897 -2.72324 0.694998 -1.6818 3.31578 0.824778 1.45435 0.28474 1.45498 0.322217 0.722373 11.3449 0.506583 5.21635 0.160542 3.99995 0.202827 2.70474 134.139 -0.244693 43.8974 0.0907 7.04155 0.0946809 14.0796 -159.538 -29.5204 -59.5469 -12.2274 -27.0845 -11.207 -24.8928 38.7782 139.013 0.0138721 0.0081225 0.105091 -0.122655 0.0909655 -0.0861747 0.243956 0.0906816 0.119807 0.160145 0.0581822 0.344589 0.0234091 0.180977 0.184675 0.168501 -4.27463 0.0279497 -1.38409 -0.319504 -0.730096 -5.03617 -1.35491 -1.96747 -1.24675 -0.760213 -5.9252 0.698641 -2.65108 0.675324 -1.63718 3.21309 0.801425 1.41024 0.276678 1.4138 0.313095 0.700949 10.9005 0.492268 5.02753 0.156005 3.88681 0.197096 2.61443 130.461 -0.236922 42.6945 0.0884366 6.84346 0.0922925 13.6943 -155.146 -28.6882 -57.9034 -11.8827 -26.3208 -10.891 -24.2028 37.6035 134.632 -0.203908 -0.0798455 -1.30164 -0.354153 0.343518 1.05904 -3.43998 -0.101172 -1.11297 -0.0324806 -0.646807 -3.4288 -0.0840637 -0.891487 0.0329189 -0.407884 55.0897 -1.82366 18.3161 -0.7859 10.5097 -12.1198 0.735861 -3.17904 0.807533 -1.89196 -24.7583 -0.866184 -8.411 -0.426722 -4.73047 -43.552 -0.863607 -14.2472 -0.298419 -0.300422 -0.292228 -4.56015 -110.882 -1.82614 -31.5493 -0.627555 0.688211 -0.600515 -6.82354 -1748.26 36.7666 -582.077 12.444 13.4998 12.1678 -193.337 -311.297 11.5942 -89.2747 4.48147 12.845 3.61739 -20.4058 -490.203 -1848.35 -0.197632 -0.0757606 -1.26825 -0.343032 0.330997 1.03147 -3.34042 -0.0984265 -1.08069 -0.031589 -0.627995 -3.29438 -0.0817743 -0.853471 0.0320528 -0.38848 53.6366 -1.77412 17.833 -0.76439 10.2329 -11.7652 0.716174 -3.08413 0.785899 -1.83538 -23.9713 -0.842644 -8.1443 -0.414998 -4.57888 -42.3183 -0.84017 -13.8432 -0.29032 -0.292184 -0.284297 -4.43058 -106.981 -1.77641 -30.395 -0.610466 0.67012 -0.584157 -6.53851 -1701.72 35.7677 -566.584 12.1059 13.1294 11.8372 -188.192 -302.414 11.2843 -86.7054 4.36155 12.5011 3.52079 -19.8021 -476.467 -1795.3 -21 0.0086937 0.0149103 0.0216096 -0.1594 -0.0422077 0.156098 0.158572 0.043348 0.0456424 0.0476197 0.0251054 0.670237 -0.022736 0.202806 -0.0193975 0.117062 -0.791337 -0.749533 -0.231678 -1.2754 -0.122785 -6.12053 -1.48386 -2.02603 -1.02601 -1.15507 3.11592 -1.03591 1.02082 -1.04733 0.454363 2.12843 0.386397 0.646184 0.12653 0.424632 0.131742 0.172458 21.9956 -0.487525 6.89012 -0.184043 -0.412759 -0.195016 1.99745 22.0916 14.1339 6.77258 5.16772 24.009 4.69426 1.87021 -176.659 -29.1012 -58.8491 -9.56176 -20.4343 -10.0033 -19.675 25.2765 128.707 0.00943615 0.0168918 0.0189337 -0.152865 -0.0450369 0.152896 0.162906 0.0421765 0.0472941 0.0463347 0.026178 0.703421 -0.0220844 0.214459 -0.0188197 0.124219 -0.730467 -0.728484 -0.212213 -1.2398 -0.111437 -5.91047 -1.44254 -1.95624 -0.99722 -1.1148 3.1739 -1.00713 1.04087 -1.01816 0.470854 2.1469 0.375954 0.654162 0.123113 0.413173 0.12818 0.176351 22.5047 -0.473549 7.0725 -0.178784 -0.400451 -0.189455 2.06683 20.7494 13.737 6.34037 5.02272 23.339 4.56241 1.73607 -170.991 -28.2911 -56.9576 -9.29557 -19.8613 -9.72485 -19.0408 25.2635 129.217 0.251661 0.0232916 1.50511 0.843094 -0.258714 -1.34327 4.47749 -0.0704505 1.4373 -0.0052587 0.885339 0.929441 0.0899004 0.215733 -0.169479 0.22071 -60.3672 -0.237397 -20.4318 0.545182 -11.6603 32.0209 -2.76796 11.1194 -0.854848 6.44549 17.2701 1.15797 5.98879 0.523342 3.52377 59.8257 -0.521944 19.5069 -0.291181 0.104959 -0.235817 6.25923 28.7756 1.89776 7.62177 0.709799 -3.55066 0.622342 1.22013 1815.02 10.8208 611.581 3.20246 -5.64047 2.73733 208.322 912.889 -44.8881 314.025 -21.792 -10.5181 -17.1683 111.713 710.774 2046.78 0.242716 0.0180113 1.46778 0.815518 -0.244123 -1.30849 4.33579 -0.0685899 1.39155 -0.00524645 0.857207 0.806287 0.0873149 0.17722 -0.164889 0.195006 -58.7815 -0.2317 -19.8947 0.529289 -11.355 31.0531 -2.69323 10.7841 -0.832644 6.25006 16.5418 1.12503 5.73939 0.508254 3.37591 58.0103 -0.5083 18.9133 -0.283395 0.100857 -0.229577 6.06783 25.9315 1.84319 6.72686 0.689464 -3.4545 0.604439 0.957463 1766.45 10.5385 595.212 3.1196 -5.46854 2.66727 202.743 886.055 -43.6817 304.804 -21.2014 -10.255 -16.7058 108.44 689.669 1982.28 -0.0722035 -0.0445578 -0.63003 -0.547299 0.58441 0.722286 -1.30684 -0.106002 -0.451365 -0.0977067 -0.256197 -1.8996 -0.244416 -0.659825 -0.310452 -0.397015 22.3393 -0.948164 7.40739 -0.521996 5.08385 -21.0155 -2.21256 -6.91323 -3.7636 -4.10375 -42.11 2.95221 -14.5114 0.885614 -8.78652 -17.7769 -0.9895 -6.07074 -0.295767 -0.908266 -0.326163 -2.12077 -61.23 -5.28016 -20.9884 -1.72589 -6.70953 -1.78683 -7.38097 -593.793 13.3539 -197.396 6.79739 7.10364 4.95604 -65.4745 -605.576 -44.6401 -200.307 -12.4093 -74.6888 -14.0174 -65.7385 -215.063 -763.043 -0.06934 -0.0412188 -0.614581 -0.530474 0.564913 0.703513 -1.26307 -0.103073 -0.436343 -0.0950114 -0.247566 -1.80195 -0.237732 -0.626542 -0.301956 -0.376993 21.7606 -0.921755 7.21558 -0.507418 4.95151 -20.4057 -2.15181 -6.71244 -3.66047 -3.98445 -40.8328 2.87203 -14.0727 0.861693 -8.52103 -17.2182 -0.962162 -5.88052 -0.287587 -0.883218 -0.31715 -2.0547 -58.5709 -5.13577 -20.086 -1.67869 -6.52591 -1.73797 -7.06956 -578.138 12.98 -192.193 6.60863 6.90388 4.81758 -63.7492 -588.353 -43.4147 -194.608 -12.0681 -72.6426 -13.6324 -63.8664 -208.526 -738.447 0.12972 0.146642 0.82902 -0.740619 -0.873167 0.0459669 2.17655 -0.0284515 0.747296 -0.0651474 0.478004 6.36774 0.0436055 2.23169 -0.171586 1.44426 -35.9135 -1.15038 -12.0245 -0.950568 -7.09817 -26.8112 1.49248 -9.06957 0.971137 -5.8571 60.2048 0.163318 19.875 -0.528968 12.1939 27.3038 -0.232592 9.28745 -0.0768226 -0.515486 -0.0778304 3.21469 205.901 0.945423 71.0032 0.32381 -3.59925 0.322018 25.2328 1168.34 25.8698 391.039 9.12828 21.8809 8.65998 131.442 -728.82 25.2712 -246.166 8.20814 15.9128 8.42921 -84.2884 304.216 1452.97 0.128565 0.14883 0.79986 -0.714933 -0.859059 0.0481214 2.13675 -0.0276558 0.733438 -0.0632876 0.468896 6.32599 0.0424199 2.21482 -0.166686 1.4313 -34.7864 -1.11833 -11.6472 -0.923912 -6.87481 -25.9764 1.45202 -8.78732 0.945021 -5.67589 58.8872 0.1591 19.4418 -0.513798 11.9272 26.7196 -0.226085 9.08769 -0.0746739 -0.500743 -0.0756548 3.14488 203.098 0.919713 70.0046 0.314999 -3.49638 0.313262 24.8575 1133.15 25.1494 379.262 8.8741 21.2679 8.41887 127.484 -706.99 24.587 -238.794 7.98639 15.486 8.20102 -81.7658 297.236 1422.23 -0.0170809 -0.0153462 -0.127808 0.264955 -0.0726211 0.0372013 -0.293617 -0.0312972 -0.10747 -0.141144 -0.0442869 -0.68132 -0.0384077 -0.261836 -0.53876 -0.0925882 5.30083 0.140308 1.85859 0.436347 1.09155 9.5518 1.52223 3.17652 0.935303 1.77378 5.08895 -0.47739 1.68592 -0.994187 1.14138 -3.75941 -0.266782 -1.33546 -0.0878393 -1.20327 -0.0939241 -0.501393 -22.2506 -0.829048 -8.16831 -0.284658 -11.6259 -0.302342 -3.23559 -165.261 -3.17593 -57.1025 -1.17607 -9.38363 -1.10805 -20.3228 258.506 28.7737 86.1138 10.2349 17.8079 10.0913 28.6739 -42.7133 -187.287 -0.0173101 -0.0166948 -0.122592 0.2562 -0.0677229 0.0352275 -0.291496 -0.0304407 -0.106502 -0.137282 -0.0442676 -0.700791 -0.0373568 -0.267385 -0.524001 -0.0977027 5.11979 0.13629 1.79566 0.424172 1.05437 9.26286 1.48004 3.08039 0.909342 1.7197 4.84644 -0.464629 1.60529 -0.967226 1.08934 -3.70673 -0.259481 -1.31567 -0.0854354 -1.17034 -0.0913532 -0.49327 -22.4631 -0.806364 -8.21879 -0.276869 -11.3074 -0.294069 -3.23851 -159.986 -3.0853 -55.2872 -1.14263 -9.12195 -1.07649 -19.6814 250.927 27.9766 83.5886 9.95144 17.3139 9.81186 27.8327 -41.9705 -184.908 -0.253828 0.00930743 -1.4241 -0.919906 -0.133386 1.39916 -4.51069 -0.17839 -1.45664 -0.195596 -0.841125 0.414421 -0.10928 0.141741 -0.255647 0.2011 53.2356 -2.68959 18.8159 -2.14911 11.1515 -34.6433 -1.137 -10.9726 -0.654305 -6.256 9.59084 -0.626726 3.18873 -0.838812 2.6709 -60.1378 -1.65423 -19.6605 -0.552862 -1.80555 -0.548097 -6.30118 13.548 -2.35537 4.59577 -0.823096 -5.511 -0.769033 1.50966 -1492.36 44.7565 -518.489 15.5857 35.9346 15.4424 -187.246 -978.677 -24.2336 -315.633 -8.05556 -16.2805 -7.66788 -98.002 -712.746 -2065.02 -0.246368 0.0102301 -1.38599 -0.893601 -0.131678 1.36126 -4.38243 -0.173473 -1.41517 -0.190207 -0.817137 0.428453 -0.106267 0.146331 -0.248603 0.200684 51.792 -2.61548 18.3053 -2.08989 10.8491 -33.6721 -1.10559 -10.6646 -0.636092 -6.08019 9.3974 -0.609473 3.12453 -0.815667 2.61162 -58.447 -1.60865 -19.1075 -0.537627 -1.75582 -0.532993 -6.12372 13.724 -2.29043 4.65251 -0.800404 -5.35916 -0.747828 1.52936 -1451.71 43.5228 -504.362 15.1562 34.9442 15.0168 -182.141 -951.421 -23.5646 -306.838 -7.83318 -15.8287 -7.45614 -95.2684 -692.821 -2006.27 -0.362581 0.504675 -1.52027 -3.94598 -2.33023 3.62684 -6.29127 -0.673818 -1.99954 -0.61491 -1.01002 22.3691 -0.199782 7.6917 -0.227258 5.14699 58.4885 -9.11885 19.4711 -6.33445 12.1649 -140.605 2.19383 -47.3688 1.20986 -29.5981 172.268 7.8831 56.5357 5.06244 34.3316 -82.5732 -5.98657 -26.6938 -2.09436 -5.50708 -2.00833 -8.33388 732.519 -4.25603 249.394 -1.45021 -4.61695 -1.36008 86.6484 -1680.22 170.793 -560.579 60.5893 118.398 57.401 -187.909 -3763.56 32.7407 -1264.41 9.97905 13.8637 9.4048 -428.163 -965.434 -1188.98 -0.334483 0.536057 -1.5188 -3.80191 -2.3433 3.55165 -5.96021 -0.655174 -1.89167 -0.597638 -0.950147 22.7393 -0.194078 7.80922 -0.219885 5.20357 57.6627 -8.86705 19.1978 -6.1592 11.9915 -136.131 2.13779 -45.8636 1.18117 -28.6625 170.394 7.68585 55.9357 4.93707 33.9619 -78.9243 -5.82097 -25.4987 -2.03646 -5.35249 -1.95277 -7.94987 733.83 -4.1344 249.699 -1.40879 -4.46552 -1.32116 86.6619 -1649.19 166.075 -550.249 58.9169 115.121 55.8159 -184.454 -3649.72 31.9143 -1226.18 9.72851 13.5612 9.17047 -415.235 -926.87 -1081.35 -0.248162 0.0319901 -1.32634 -0.942014 -0.420651 1.43845 -4.24425 -0.18705 -1.47044 -0.178368 -0.886208 1.43894 -0.121481 0.172666 -0.193875 0.146967 53.9037 -2.71614 18.3908 -1.96732 10.9014 -35.4611 -2.51533 -11.9037 -2.10457 -7.0074 30.8055 0.521265 9.76246 0.0243645 6.30896 -54.5255 -1.62989 -18.6968 -0.571541 -1.57096 -0.579601 -6.55801 47.1134 -2.60411 9.11045 -0.977256 -4.15914 -0.9451 -1.32962 -1641.9 52.7827 -557.677 17.5575 36.749 18.012 -192.339 -1002.07 -51.8353 -335.962 -13.7323 -43.3513 -16.8048 -113.416 -622.894 -1854.84 -0.238969 0.0368018 -1.29473 -0.910743 -0.418569 1.40136 -4.1064 -0.181804 -1.42289 -0.173348 -0.857528 1.52154 -0.118017 0.208849 -0.188372 0.167557 52.5095 -2.63991 17.9146 -1.91181 10.6197 -34.3779 -2.44392 -11.5402 -2.04483 -6.79292 30.2976 0.506929 9.60759 0.0243269 6.20386 -52.8378 -1.58418 -18.1192 -0.555518 -1.52675 -0.56335 -6.35614 48.4403 -2.52986 9.73854 -0.949434 -4.04108 -0.918185 -0.997213 -1598.32 51.3009 -542.869 17.0644 35.7111 17.5064 -187.228 -972.346 -50.3659 -325.998 -13.3415 -42.1225 -16.3281 -110.053 -604.09 -1794.08 0.00300382 0.00962616 -0.0534159 -0.102238 0.925017 -0.443712 0.0558795 0.0324314 0.0298054 0.0562272 0.026145 0.423361 -0.0703342 0.184751 0.00164314 0.151806 2.29911 -0.901442 0.69644 -1.16875 0.388804 -4.00037 1.41471 -1.22545 0.998727 -0.873817 -63.0148 -0.0929854 -20.5667 0.272006 -12.4226 0.744192 0.282842 0.345895 0.0923927 0.489918 0.107811 0.179056 13.4841 -1.46333 5.40993 -0.420384 0.0392411 -0.451585 2.40318 -73.7382 19.0247 -23.1082 6.60914 24.6861 6.07523 -6.72694 -117.764 26.5581 -37.4493 10.5328 18.6928 10.9263 -11.4065 8.7129 57.929 0.00375702 0.0113694 -0.0539743 -0.09748 0.895826 -0.430125 0.0615887 0.031554 0.0314155 0.0546933 0.0269083 0.453538 -0.0683151 0.193625 0.00164173 0.156011 2.27851 -0.875865 0.691564 -1.13562 0.386762 -3.8511 1.37628 -1.17842 0.971651 -0.841503 -61.1381 -0.0902959 -19.9531 0.26455 -12.052 0.786544 0.27519 0.357448 0.089901 0.476552 0.104891 0.181239 13.9843 -1.42132 5.55178 -0.408271 0.0390737 -0.438599 2.43417 -72.6063 18.4849 -22.7728 6.42171 23.9863 5.90282 -6.64296 -113.734 25.8377 -36.1506 10.2468 18.1869 10.6289 -10.9996 9.01788 59.479 0.285854 -0.063804 1.51189 1.20344 0.215333 -1.52022 5.07318 -0.00761883 1.67115 -0.0297923 1.05357 -2.78643 0.0335151 -1.13449 -0.324687 -0.666642 -57.002 -0.418614 -18.725 0.248436 -10.0217 45.7883 -2.47637 14.6569 -0.419329 8.91032 -15.2237 -1.64121 -5.68728 -1.29023 -3.71356 67.5957 -0.0391734 22.3937 -0.05657 -0.149854 -0.00864128 7.34247 -90.2713 0.716908 -34.5287 0.249459 -7.02256 0.249291 -14.5242 1611.18 9.31732 533.526 2.3599 -1.77531 2.21721 174.617 1307.29 -41.7153 424.9 -17.9891 -3.5518 -14.9407 134.632 800.784 2117.43 0.276231 -0.0661889 1.47371 1.16648 0.216152 -1.4801 4.91761 -0.00742745 1.61981 -0.0290462 1.02134 -2.7985 0.0325792 -1.13289 -0.315846 -0.666113 -55.494 -0.407219 -18.2302 0.241194 -9.75878 44.4519 -2.40875 14.2281 -0.408444 8.64962 -15.0402 -1.59618 -5.60946 -1.25524 -3.65878 65.5905 -0.0382619 21.7289 -0.0550648 -0.146402 -0.00845846 7.12409 -89.6895 0.696887 -34.2133 0.242494 -6.83133 0.242331 -14.3365 1567.91 9.06307 519.204 2.29584 -1.71922 2.15707 169.935 1269.8 -40.5782 412.702 -17.4972 -3.46713 -14.533 130.758 777.431 2051.83 0.0243315 0.0407308 0.0492048 -0.451918 0.0604454 0.409199 0.441198 0.0285837 0.165811 0.0696179 0.0915341 1.76496 -0.215607 0.635657 -0.190115 0.364818 -1.96968 -0.346177 -0.671744 -1.13741 -0.25771 -17.281 -1.72867 -6.03125 -0.877382 -3.87469 -3.86237 5.7454 -1.5984 3.44115 -1.00569 5.90599 0.263244 2.14014 0.0989112 0.631577 0.102859 0.833411 56.0942 -4.50807 19.7077 -1.46919 -3.96395 -1.52058 7.25912 60.2287 7.24765 20.4154 2.45488 23.5452 2.66398 7.02406 -496.526 -38.6127 -171.68 -14.1874 -21.0456 -13.7494 -61.3485 70.0023 336.753 0.0259433 0.0450128 0.0425304 -0.434452 0.0502179 0.40086 0.449219 0.0278945 0.168021 0.0678423 0.0931537 1.82948 -0.209569 0.655955 -0.184725 0.377525 -1.80582 -0.335901 -0.616556 -1.10513 -0.228219 -16.7074 -1.67765 -5.83202 -0.850655 -3.74757 -3.47195 5.58816 -1.45919 3.34721 -0.920639 5.92165 0.25686 2.14111 0.0964889 0.615436 0.100343 0.830736 56.9174 -4.38182 19.9564 -1.42805 -3.85155 -1.47801 7.32436 56.3113 7.03276 19.0971 2.38229 22.8772 2.58548 6.57652 -480.954 -37.483 -166.307 -13.7722 -20.4162 -13.3468 -59.4362 69.6507 336.318 0.103285 0.136071 0.587182 -0.921611 -0.466581 0.154151 1.78818 -0.136343 0.723676 -0.17373 0.507964 5.73034 0.216477 1.9154 0.0855648 1.10828 -25.6356 -1.74677 -8.2423 -1.37845 -4.59324 -35.2134 4.41876 -12.8487 3.16899 -9.02558 31.3857 1.38475 8.88442 0.621615 4.87067 23.1307 -1.13616 8.8352 -0.411061 -1.44752 -0.405099 3.71797 179.729 4.56646 60.0491 1.53367 1.84398 1.50797 20.1708 840.845 40.3631 274.276 13.4658 32.0579 13.3151 87.4622 -1010.05 73.996 -359.265 25.5502 53.4105 25.9127 -135.705 265.707 1205.37 0.102741 0.137924 0.564921 -0.890789 -0.462655 0.153242 1.75847 -0.132452 0.71029 -0.168772 0.497933 5.68839 0.210562 1.90132 0.0833027 1.10101 -24.7927 -1.69717 -7.96946 -1.33922 -4.43904 -34.1345 4.29891 -12.4578 3.08294 -8.75373 30.8155 1.3466 8.73855 0.604799 4.79613 22.6596 -1.10371 8.64746 -0.39931 -1.40617 -0.393514 3.63428 177.177 4.44166 59.1955 1.49172 1.79514 1.46675 19.8828 814.611 39.2183 265.692 13.0841 31.1467 12.9378 84.7069 -980.045 71.9964 -348.629 24.8618 51.9649 25.2132 -131.711 259.798 1180.54 -0.00657065 -0.018324 0.0286356 0.0533242 -0.353191 0.153399 -0.112432 -0.0123806 -0.0419269 -0.0525159 -0.029676 -0.812773 -0.00112454 -0.28982 -0.238652 -0.199354 -1.29489 0.389103 -0.378511 0.667335 -0.228559 1.90686 -1.4372 0.598964 -0.367113 0.425082 24.7522 0.0734304 8.13352 -0.160326 4.9151 -1.40949 -0.102426 -0.506776 -0.0329726 -0.435233 -0.0367925 -0.193353 -26.4547 -0.025319 -9.22491 -0.00894088 -5.13435 -0.023905 -3.34475 43.2869 -8.57382 13.2589 -2.89054 -14.7137 -2.74577 3.63809 51.4674 -25.7019 16.5086 -8.35815 -6.38494 -8.63064 5.07684 -15.6174 -109.103 -0.00730544 -0.0201987 0.0302991 0.0498545 -0.339566 0.147805 -0.116902 -0.0120414 -0.0432972 -0.0510889 -0.0303799 -0.841471 -0.00110022 -0.298871 -0.232136 -0.204101 -1.31348 0.378246 -0.386194 0.648749 -0.233154 1.81821 -1.39812 0.570394 -0.357511 0.406065 23.9334 0.0712082 7.8637 -0.156349 4.7521 -1.4332 -0.0996191 -0.513683 -0.0320692 -0.423407 -0.0357844 -0.194997 -26.8228 -0.0247645 -9.33654 -0.0087422 -4.99414 -0.0232942 -3.3746 43.2953 -8.33459 13.2944 -2.80991 -14.3039 -2.66914 3.67174 49.3976 -25.0031 15.836 -8.13101 -6.21829 -8.3959 4.86398 -15.7039 -109.586 -0.358341 0.335932 -1.15283 -1.5542 -1.23461 1.18078 -6.44951 -0.350189 -2.066 -0.294822 -1.27443 14.3355 -0.0925087 4.90691 0.0105479 3.00718 43.8376 -3.32546 15.1 -2.48667 8.07031 -59.3604 -7.33325 -18.9733 -4.44823 -12.1705 84.5959 -0.222527 27.7602 0.342109 16.7775 -87.2005 -3.24222 -28.3915 -1.10627 -2.79334 -1.08932 -8.91757 456.964 -1.8409 155.079 -0.682186 0.367814 -0.610667 53.5111 -1248.92 60.3256 -427.435 19.0205 44.2172 19.8551 -148.784 -1701.72 -150.07 -553.718 -52.9156 -92.2385 -49.4492 -174.328 -1048.41 -1727.37 -0.345039 0.334689 -1.1282 -1.50408 -1.21347 1.15212 -6.24075 -0.340438 -1.99864 -0.286545 -1.23298 14.1101 -0.0898213 4.82829 0.0104172 2.95833 42.7644 -3.23279 14.7294 -2.41707 7.8763 -57.5841 -7.12849 -18.4032 -4.32373 -11.806 82.7035 -0.216327 27.1416 0.333341 16.4031 -84.5165 -3.15196 -27.5147 -1.07548 -2.71498 -1.05898 -8.63984 447.965 -1.78725 152.004 -0.66239 0.361067 -0.592846 52.4365 -1217.04 58.6436 -416.515 18.4898 42.9785 19.3013 -144.978 -1652.12 -145.883 -537.548 -51.4391 -89.6598 -48.0687 -169.214 -1016.98 -1665.85 -0.0317593 -0.0197905 -0.237167 0.276432 -0.193272 0.182665 -0.556212 -0.114757 -0.22426 -0.231648 -0.0758367 -0.825888 0.00704888 -0.273949 -0.455322 -0.0413369 9.65923 -0.0929674 3.32409 0.456996 2.06113 11.3628 1.83254 4.53079 1.31322 2.53075 12.6198 -1.5431 4.84742 -1.92075 3.43434 -7.31563 -1.01999 -2.78288 -0.355949 -2.05217 -0.38473 -1.16842 -25.9827 0.148177 -8.64151 0.0561769 -9.5827 0.0597945 -2.85217 -294.925 1.14108 -100.517 -0.100602 -10.0724 0.230773 -35.0236 350.174 39.5774 132.571 15.5749 28.581 14.9291 55.1735 -85.5573 -309.035 -0.0306106 -0.018629 -0.231049 0.26921 -0.188745 0.177784 -0.53829 -0.111503 -0.217185 -0.225085 -0.0732461 -0.789886 0.00684978 -0.261973 -0.442444 -0.037622 9.39816 -0.0902499 3.23413 0.444176 2.00531 11.0538 1.78096 4.40686 1.27628 2.46177 12.2937 -1.49947 4.72074 -1.86641 3.34352 -7.08958 -0.991064 -2.69777 -0.345855 -1.99403 -0.373823 -1.13323 -24.9822 0.143992 -8.30828 0.05459 -9.31168 0.0581055 -2.74172 -286.833 1.107 -97.757 -0.0984033 -9.78968 0.223635 -34.061 340.528 38.4632 128.91 15.1364 27.7768 14.5087 53.6433 -82.97 -299.328 -0.177566 -0.0726352 -1.10824 -0.242373 -0.0841097 1.05964 -2.99749 -0.0788169 -1.0771 -0.095925 -0.626499 -3.13256 -0.123845 -1.33027 -0.303646 -0.724343 46.8926 -0.99966 15.6171 -0.526799 8.97697 -8.29992 -1.59086 -1.90573 -1.49265 -0.729762 6.09246 0.442218 1.21244 0.184553 0.68264 -37.958 -0.673656 -13.3232 -0.237999 -0.832729 -0.245548 -4.88355 -101.448 -2.68471 -40.0151 -0.93807 -6.58077 -0.982832 -17.483 -1488 19.6057 -495.982 6.15471 8.48441 6.52749 -165.12 -213.231 -27.9436 -56.505 -8.50465 -26.2455 -9.20532 -9.55809 -427.285 -1621.81 -0.172549 -0.0701427 -1.07872 -0.23539 -0.0827069 1.03123 -2.91454 -0.07668 -1.04734 -0.0933224 -0.609171 -3.03635 -0.120486 -1.29044 -0.29541 -0.702436 45.6328 -0.972536 15.1975 -0.512465 8.7359 -8.06788 -1.54768 -1.8517 -1.45214 -0.708537 5.95903 0.430253 1.19016 0.179596 0.670524 -36.9148 -0.655392 -12.9573 -0.231547 -0.810136 -0.238891 -4.74958 -98.4541 -2.61189 -38.8491 -0.912627 -6.40228 -0.956176 -16.9819 -1447.91 19.0737 -482.618 5.98768 8.25326 6.35037 -160.671 -207.33 -27.1851 -54.9328 -8.27377 -25.5331 -8.95548 -9.28523 -415.582 -1577.06 -22 0.0032472 0.00813585 -0.00743198 -0.0714887 0.313065 -0.137817 0.0600562 0.029258 0.0232733 0.0190525 0.0246247 0.366117 0.0381468 0.125413 -0.0397511 0.121051 0.29006 -0.70317 0.095498 -0.614003 0.0575931 -2.74264 0.531033 -0.95721 1.04037 -0.551395 -22.5292 -0.0933593 -6.70576 -0.0651203 -3.7476 0.809667 0.260197 0.299003 0.0867206 0.169854 0.087104 0.119643 12.0193 0.825772 4.08108 0.249724 -0.855132 0.247554 1.41209 -8.26977 13.1707 -2.73864 4.26977 11.495 4.40081 -0.951379 -79.139 9.99886 -27.3134 3.29922 19.7422 3.6821 -9.77881 9.63623 57.9463 0.00370861 0.00925358 -0.00839329 -0.0683183 0.302184 -0.133392 0.0632841 0.0284645 0.024264 0.0185431 0.0249353 0.385002 0.0371074 0.131627 -0.0386302 0.123537 0.303946 -0.683559 0.100193 -0.596836 0.0604678 -2.64387 0.516579 -0.923009 1.01192 -0.531467 -21.8266 -0.0906737 -6.49362 -0.0631771 -3.62788 0.830634 0.25314 0.305229 0.084369 0.165312 0.0847418 0.121194 12.3136 0.803272 4.17741 0.242932 -0.831016 0.240821 1.44296 -8.45236 12.8034 -2.80064 4.1506 11.1736 4.27806 -0.971405 -76.5103 9.72678 -26.4096 3.20943 19.2023 3.5818 -9.45774 9.75429 58.6257 -0.227057 -0.0287946 -1.31939 -0.673577 -0.106316 1.27644 -4.0427 0.147635 -1.20596 -0.11079 -0.703249 -1.18196 0.0911412 -0.287497 -0.238454 -0.0501841 52.9046 1.99837 17.8497 0.49341 10.1188 -25.5919 1.86311 -8.89051 0.946692 -4.72304 7.22087 1.36359 2.14092 0.634915 1.37364 -54.0295 1.22015 -16.7991 0.451518 -1.12472 0.461436 -4.82561 -36.958 1.90359 -10.0906 0.740236 -5.02417 0.645006 -1.85996 -1590.51 -45.3584 -534.802 -14.1897 -14.5176 -14.4019 -181.483 -729.692 29.2353 -251.075 15.9944 13.4144 12.0791 -89.5117 -641.989 -1876.57 -0.219641 -0.0253572 -1.28531 -0.652508 -0.107589 1.24245 -3.9206 0.143594 -1.16916 -0.107642 -0.681708 -1.09373 0.088666 -0.261001 -0.231778 -0.0376414 51.4877 1.94345 17.3715 0.480166 9.84845 -24.8367 1.81259 -8.62862 0.921293 -4.58256 7.16257 1.32625 2.12899 0.617633 1.36408 -52.4421 1.18679 -16.3033 0.43916 -1.09285 0.44881 -4.68164 -34.7679 1.8519 -9.42151 0.720076 -4.88351 0.627484 -1.67807 -1547.41 -44.1106 -520.307 -13.7996 -14.1238 -14.0058 -176.563 -708.591 28.4464 -243.82 15.5587 13.0587 11.7519 -86.9297 -623.392 -1820.12 -0.00561911 -0.00460187 -0.0425269 0.0761771 -0.0262432 0.0191041 -0.103721 -0.0643892 -0.0400884 -0.0410263 -0.00847894 -0.208183 -0.0260824 -0.0818219 0.141774 -0.027343 1.50037 0.254325 0.47938 0.365106 0.239459 2.92004 0.977104 1.0743 0.899321 0.601945 1.86705 3.49617 0.748736 2.1578 0.472033 -1.42011 -0.586736 -0.523603 -0.194198 -0.374165 -0.199289 -0.209069 -6.84139 -0.563522 -2.54906 -0.163826 3.05774 -0.176997 -1.03269 -39.8143 -4.73587 -12.9144 -1.65527 -6.61162 -1.59944 -4.0791 84.0944 19.0706 30.0014 6.58772 17.6098 6.42347 11.2726 -17.236 -66.2358 -0.00583495 -0.00535372 -0.0406461 0.073317 -0.0240598 0.0181964 -0.104243 -0.0626476 -0.0401128 -0.0399189 -0.00892534 -0.221434 -0.0253767 -0.0859036 0.137895 -0.0303946 1.44667 0.247164 0.462035 0.355005 0.230285 2.82534 0.950284 1.03997 0.874605 0.582495 1.76315 3.40061 0.710622 2.09882 0.448517 -1.41179 -0.570866 -0.519468 -0.188945 -0.364065 -0.193898 -0.206755 -7.0632 -0.548276 -2.61575 -0.159398 2.97408 -0.172211 -1.04997 -38.5018 -4.60271 -12.4865 -1.60875 -6.42877 -1.55446 -3.94249 81.5112 18.5472 29.0862 6.40691 17.1259 6.24717 10.9326 -17.0419 -65.9887 -0.0943806 -0.107643 -0.571112 0.631941 -0.132579 0.339006 -1.58561 0.03866 -0.515606 -0.00600531 -0.271057 -4.68712 0.0259555 -1.58092 -0.0909279 -0.862499 24.7245 0.888313 8.0162 0.751726 4.52354 22.8735 -1.82273 8.53859 -0.942103 5.55522 8.95433 -0.326072 4.02152 -0.249303 2.60076 -19.8991 0.319178 -6.52823 0.101559 -0.070923 0.102988 -2.10825 -151.695 0.551069 -50.9825 0.179736 -2.01699 0.161485 -17.3061 -804.163 -19.9003 -263.463 -7.05282 -17.1751 -6.69292 -84.9446 621.75 -31.5231 224.527 -11.3361 -15.6357 -11.0606 86.3093 -221.76 -1062.77 -0.0940158 -0.110432 -0.549544 0.609652 -0.119708 0.326494 -1.56057 0.0375836 -0.507625 -0.005898 -0.267346 -4.68153 0.025224 -1.57859 -0.088575 -0.863537 23.9164 0.86352 7.7529 0.730588 4.37328 22.1546 -1.77311 8.27342 -0.916737 5.38383 8.39064 -0.317344 3.80441 -0.242965 2.46474 -19.5063 0.31029 -6.40027 0.09873 -0.0694539 0.10012 -2.06752 -150.168 0.535535 -50.463 0.174669 -1.96469 0.156916 -17.125 -779.245 -19.3451 -255.281 -6.85606 -16.6926 -6.50623 -82.2944 603.004 -30.6655 217.797 -11.0278 -15.2157 -10.7595 83.746 -216.947 -1042.08 -0.0168074 -0.0150928 -0.125761 0.260706 -0.0715328 0.0367082 -0.288952 -0.0113436 -0.110463 0.0287348 -0.0519228 -0.670309 0.0238061 -0.304182 0.22062 -0.161323 5.21572 0.146135 1.6822 0.0154011 0.927047 9.39848 0.857232 3.13826 0.609004 1.77777 5.01213 2.83378 1.91829 1.84053 1.31904 -3.69983 -0.0970322 -1.35429 -0.0322509 0.241894 -0.0349392 -0.532253 -21.8935 0.51278 -9.04171 0.171537 4.75235 0.200233 -4.17228 -162.606 -3.29307 -53.1356 -0.977883 -0.61974 -0.954958 -17.0368 254.355 16.749 84.9608 6.20173 11.9031 6.01289 28.4479 -42.0372 -184.314 -0.0170412 -0.016441 -0.120609 0.252074 -0.0666767 0.0347519 -0.286934 -0.0110347 -0.109405 0.0279339 -0.0516889 -0.689921 0.0231492 -0.308515 0.214533 -0.164518 5.03717 0.141959 1.62416 0.0147825 0.894413 9.11386 0.8333 3.04321 0.592001 1.7236 4.77216 2.75564 1.83143 1.78968 1.26221 -3.64857 -0.0943902 -1.33391 -0.0313728 0.23515 -0.0339874 -0.523259 -22.1123 0.49863 -9.06705 0.166803 4.62124 0.19471 -4.1491 -157.406 -3.19924 -51.4301 -0.949889 -0.598653 -0.927607 -16.4859 246.892 16.282 82.468 6.02897 11.5712 5.84538 27.6132 -41.3111 -182.005 -0.260144 0.0115654 -1.46882 -0.96446 -0.0529637 1.41773 -4.62206 -0.103027 -1.39381 -0.0905253 -0.849002 0.517275 0.0139997 0.444496 0.00304111 0.34412 54.911 -2.14847 19.7403 -1.59034 11.5301 -36.3176 0.230974 -11.6035 0.917357 -6.88987 3.84467 0.702502 1.6223 0.459982 1.29159 -61.6188 -0.98596 -19.2664 -0.27919 -0.87315 -0.315451 -5.56882 16.9346 0.304329 11.5163 0.147776 0.0699435 0.100164 7.76054 -1539.36 34.4705 -541.026 13.6628 25.3593 12.3826 -199.07 -1025.94 1.39641 -332.771 1.70703 13.1312 0.978136 -104.684 -730.276 -2108.28 -0.252306 0.0129236 -1.42991 -0.936497 -0.0542913 1.37956 -4.48892 -0.100175 -1.35346 -0.0880175 -0.824427 0.539213 0.0136297 0.44435 0.00298474 0.341931 53.4294 -2.08913 19.207 -1.54641 11.2189 -35.2921 0.224866 -11.2755 0.892486 -6.69499 3.83871 0.683247 1.61102 0.447482 1.27616 -59.8711 -0.958682 -18.7188 -0.271456 -0.848977 -0.30672 -5.40966 17.2491 0.296284 11.4601 0.143823 0.0686082 0.0975182 7.6343 -1497.57 33.5178 -526.331 13.2856 24.6582 12.0405 -193.658 -997.232 1.36252 -323.454 1.66162 12.7767 0.952755 -101.749 -709.725 -2047.5 0.197468 -0.262414 0.594127 1.95593 0.347485 -1.41884 3.43729 0.435033 1.16036 0.165388 0.786249 -11.5769 -0.112938 -3.94522 -0.304882 -2.30886 -22.865 4.57194 -6.42081 1.81916 -4.45553 69.7234 4.06809 24.951 6.40202 15.7035 -26.0585 -4.25872 -7.98491 -3.1986 -5.23599 45.1632 3.85873 15.1973 1.35615 1.51004 1.3507 5.13527 -378.532 -2.48544 -128.109 -0.849031 -6.76598 -0.873555 -43.992 656.919 -86.0133 196.411 -24.8653 -33.7269 -26.6475 50.6235 1866.54 75.8455 653.185 29.3004 118.174 27.6806 238.742 528.328 704.598 0.184621 -0.273788 0.594326 1.88769 0.369338 -1.38986 3.27826 0.423087 1.10689 0.160657 0.751609 -11.6637 -0.109997 -3.97203 -0.297118 -2.32672 -22.5568 4.44612 -6.35118 1.7684 -4.39891 67.5618 3.95645 24.1839 6.22684 15.2232 -26.4987 -4.15003 -8.15091 -3.11677 -5.32412 43.3604 3.75278 14.592 1.31893 1.46692 1.31363 4.93122 -376.955 -2.42066 -127.535 -0.826888 -6.59341 -0.850729 -43.7687 645.069 -83.6457 193.083 -24.1789 -32.7848 -25.9132 49.9234 1811.09 73.7651 633.86 28.4982 114.941 26.922 231.729 508.923 654.566 -0.247477 0.0317664 -1.32205 -0.938075 -0.426815 1.43706 -4.23237 -0.168501 -1.339 -0.112861 -0.843667 1.43011 -0.0190819 0.510029 0.0876051 0.290324 53.73 -3.13471 19.0058 -2.02204 11.1575 -35.312 -1.09252 -12.0847 -0.668653 -7.31285 31.2566 -0.57644 10.7053 -0.35795 6.80849 -54.3722 -1.47083 -17.5529 -0.495606 -1.00936 -0.502137 -5.48821 46.8372 -0.400783 16.3409 -0.159209 1.89757 -0.15455 5.79691 -1636.61 61.287 -569.57 20.9391 37.8699 20.8047 -205.127 -997.85 -25.0005 -338.901 -5.79225 -16.2725 -8.06956 -117.322 -621.14 -1849.93 -0.238273 0.036658 -1.29062 -0.90685 -0.424686 1.40005 -4.0946 -0.163773 -1.29503 -0.109668 -0.816123 1.51455 -0.0184738 0.537332 0.0852584 0.307235 52.342 -3.0468 18.5129 -1.96499 10.8689 -34.2317 -1.06078 -11.7157 -0.64895 -7.0896 30.7406 -0.560156 10.5257 -0.347316 6.69037 -52.6866 -1.42956 -17.0065 -0.4817 -0.980814 -0.488045 -5.31593 48.2059 -0.38797 16.7787 -0.154196 1.84673 -0.149678 5.93437 -1593.21 59.568 -554.44 20.3516 36.8006 20.2212 -199.662 -968.22 -24.2793 -328.847 -5.62273 -15.7988 -7.83645 -113.848 -602.366 -1789.19 0.0016631 0.00486996 -0.0246554 -0.0514435 0.436229 -0.203596 0.0307132 0.0375139 0.00815913 0.0290443 0.00703981 0.2139 -0.0244784 0.0484833 -0.0739248 0.0253704 1.0619 -0.519329 0.392789 -0.400285 0.23006 -2.01309 0.684861 -0.752019 1.42549 -0.483965 -29.716 -0.991416 -9.03721 -0.767581 -5.29094 0.40812 0.326497 0.118373 0.122681 0.253111 0.115201 0.0276846 6.80995 -0.508428 1.79556 -0.1185 -1.54129 -0.121823 0.288268 -34.065 10.9817 -12.1913 3.24153 8.42802 3.5614 -4.61575 -59.2637 12.8328 -21.5064 6.91451 27.5477 6.20323 -8.32265 4.77304 30.3297 0.00202903 0.00572517 -0.0249769 -0.0490695 0.422394 -0.197322 0.0334367 0.0364785 0.00913507 0.028251 0.00757944 0.228617 -0.0237686 0.0540461 -0.0718326 0.0288259 1.05373 -0.504622 0.388995 -0.388881 0.227976 -1.93836 0.666268 -0.724695 1.38601 -0.466548 -28.8286 -0.96361 -8.7656 -0.746005 -5.13157 0.427823 0.317486 0.125521 0.119293 0.246197 0.112024 0.0304548 7.05167 -0.493682 1.8898 -0.115014 -1.49766 -0.118244 0.32862 -33.5707 10.6707 -12.0035 3.1496 8.18784 3.46054 -4.53792 -57.2434 12.4849 -20.781 6.7253 26.7849 6.03374 -8.04652 4.90983 31.0431 0.255812 -0.0506957 1.3246 1.00581 0.503848 -1.4421 4.54255 -0.0945235 1.58118 0.106347 0.938125 -2.2037 -0.0494274 -0.681017 0.226696 -0.476528 -49.9301 -1.36308 -15.7653 -0.105259 -8.49626 38.2787 -0.768233 11.8957 0.429972 7.08161 -35.4076 1.02097 -11.7195 0.747793 -7.48569 60.5367 -0.814489 20.809 -0.308147 1.04809 -0.29197 7.35679 -71.2842 -1.06419 -22.6267 -0.375061 4.83224 -0.347577 -6.67024 1411.19 26.9331 455.306 8.30123 4.52724 8.13681 140.899 1092.97 -10.0844 348.44 -6.36688 11.8919 -3.94316 105.796 717.225 1920.14 0.247763 -0.0516478 1.29003 0.975909 0.493756 -1.4033 4.40825 -0.0919201 1.53455 0.103362 0.910421 -2.19332 -0.0480655 -0.679072 0.220347 -0.473509 -48.588 -1.32549 -15.3423 -0.102558 -8.26937 37.1802 -0.747481 11.5534 0.417675 6.87766 -34.5631 0.992529 -11.4405 0.726716 -7.30584 58.7855 -0.792059 20.2077 -0.299658 1.01871 -0.283926 7.14464 -70.399 -1.03486 -22.3638 -0.364724 4.69688 -0.338 -6.60717 1372.89 26.1901 442.96 8.07232 4.40599 7.91243 137.086 1061.99 -9.81487 338.55 -6.19398 11.5553 -3.83725 102.785 696.705 1863.04 -0.00722651 -0.0122904 -0.0157919 0.132116 0.00837943 -0.12565 -0.131023 -0.0671572 -0.0365507 -0.0539082 -0.0170161 -0.532224 0.0730898 -0.10458 0.0881878 -0.048658 0.633556 0.676064 0.129587 0.813521 0.00333247 5.05186 0.920238 2.03019 0.0214664 1.33776 -0.597844 4.66299 -0.724081 2.92619 -0.470983 -1.75385 -0.597716 -0.52316 -0.230846 -0.481861 -0.21164 -0.134377 -16.9116 1.52864 -4.11597 0.455223 1.84214 0.412027 -0.332425 -19.3876 -13.9522 -4.79201 -4.52261 -16.7857 -4.90415 -0.472652 145.151 19.2423 55.3076 9.60407 1.64629 8.16914 23.6396 -20.7876 -100.634 -0.00770214 -0.0135495 -0.0137841 0.126994 0.0106762 -0.123056 -0.133378 -0.0653274 -0.0375495 -0.0524602 -0.0177732 -0.551009 0.0710458 -0.11289 0.0857085 -0.0540547 0.583692 0.657135 0.115183 0.790759 -0.0033684 4.88389 0.893821 1.96444 0.0201546 1.29485 -0.665086 4.53327 -0.732094 2.84474 -0.474849 -1.75827 -0.581429 -0.52648 -0.224546 -0.468914 -0.205876 -0.136689 -17.1459 1.48589 -4.23686 0.442482 1.79035 0.400481 -0.40195 -18.1856 -13.5615 -4.43671 -4.39599 -16.3161 -4.76692 -0.384761 140.593 18.6916 53.5932 9.3315 1.58694 7.93645 22.9218 -20.6811 -100.475 0.0957974 0.12661 0.532296 -0.881187 -0.180576 0.020707 1.6593 -0.136089 0.649757 -0.102491 0.399868 5.33623 0.137582 1.90367 0.124364 1.16404 -23.233 -1.78786 -6.90943 -1.43191 -3.41482 -33.6665 4.81595 -12.2314 3.07939 -8.17607 12.2416 1.43789 2.63849 1.12949 1.28843 21.4669 -1.13665 8.01222 -0.386034 -0.837772 -0.41838 3.27665 167.413 2.91869 58.4346 0.880004 2.64831 0.996321 21.244 761.971 41.0619 236.283 13.3451 33.0502 13.5444 66.8282 -965.652 82.0587 -342.464 27.4284 52.0137 27.8364 -128.364 246.614 1120.23 0.095468 0.128743 0.511544 -0.851475 -0.184636 0.0235205 1.63324 -0.132205 0.638449 -0.0995146 0.392857 5.30559 0.133862 1.89004 0.121023 1.15529 -22.4565 -1.73712 -6.67355 -1.39119 -3.29334 -32.6303 4.68506 -11.8575 2.99583 -7.9278 12.205 1.39826 2.66672 1.09855 1.31377 21.0427 -1.10419 7.84756 -0.374979 -0.813391 -0.406425 3.20531 165.21 2.83974 57.6284 0.856241 2.5771 0.969343 20.927 737.923 39.8976 228.753 12.9668 32.1114 13.1607 64.6461 -936.881 79.8349 -332.293 26.6878 50.6072 27.0834 -124.574 241.241 1097.79 -0.0171516 -0.0299161 -0.0252342 0.286417 -0.0290671 -0.281174 -0.28974 -0.0147422 -0.0950382 0.00406143 -0.0527103 -1.327 -0.0246499 -0.434729 0.0757859 -0.237 1.07186 0.387652 0.291775 0.141112 0.117705 10.3106 0.334891 3.5073 -0.267002 2.14417 1.92938 4.72996 0.547337 1.87793 0.355991 -3.61737 -0.122122 -1.19349 -0.0421346 0.03035 -0.0426823 -0.389176 -43.1925 -0.531176 -14.2358 -0.177715 1.61049 -0.184107 -4.63488 -35.0817 -8.60703 -10.2484 -2.73259 -3.16464 -2.88453 -2.47077 278.914 7.36175 94.3217 2.3438 -3.50236 2.38017 32.3287 -39.9995 -227.08 -0.0181759 -0.0329813 -0.0205304 0.275256 -0.0219011 -0.275662 -0.294127 -0.0143391 -0.0965477 0.00391705 -0.053745 -1.37395 -0.0239817 -0.450597 0.073603 -0.247207 0.953622 0.376749 0.254135 0.136896 0.0966581 9.96752 0.324827 3.39095 -0.260484 2.07315 1.65256 4.59932 0.457497 1.82547 0.301103 -3.61993 -0.118783 -1.19472 -0.0409821 0.0292453 -0.0415155 -0.389849 -43.7955 -0.516775 -14.4415 -0.172897 1.56408 -0.179112 -4.7066 -32.1522 -8.36497 -9.31096 -2.65567 -3.07021 -2.80345 -2.18386 270.164 7.14382 91.367 2.27412 -3.421 2.30963 31.3187 -39.7422 -226.526 0.365624 -0.343484 1.17905 1.59327 1.21537 -1.18789 6.5806 0.365357 2.21912 0.230624 1.33517 -14.6576 -0.198678 -4.96067 -0.178388 -2.93529 -44.8345 3.21444 -14.6243 2.41091 -7.9004 60.8527 5.89494 18.6815 3.49898 12.0212 -83.2859 -0.0467316 -27.6217 -0.657061 -16.7895 88.9728 3.38073 29.9711 1.20654 2.21693 1.17831 10.167 -467.229 -4.33742 -157.364 -1.48505 -3.93067 -1.43046 -53.4939 1277.32 -58.1542 421.606 -17.6961 -42.7112 -18.2393 137.554 1744.51 122.819 552.939 42.7464 74.2703 39.4475 163.629 1069.72 1759.97 0.352051 -0.342197 1.15385 1.54192 1.19503 -1.15911 6.36759 0.355185 2.14733 0.224116 1.29192 -14.4268 -0.193334 -4.88173 -0.173629 -2.88912 -43.7366 3.1248 -14.2678 2.34339 -7.71167 59.0324 5.72983 18.1184 3.40064 11.6603 -81.4387 -0.0455029 -27.01 -0.639617 -16.4166 86.2342 3.28663 29.0488 1.17298 2.15445 1.14552 9.8542 -458.021 -4.22066 -154.251 -1.44506 -3.82568 -1.39198 -52.428 1244.71 -56.5318 410.865 -17.2018 -41.5137 -17.73 134.064 1693.67 119.383 536.772 41.5502 72.1867 38.3427 158.804 1037.65 1697.27 0.161326 0.0683845 1.29448 1.26603 -1.01793 -1.53408 2.81782 0.313605 0.997253 0.0972412 0.589046 2.8001 0.0275212 1.04352 0.00633428 0.662926 -52.7593 2.73198 -16.8449 0.802645 -10.5951 51.9399 -3.82625 18.4564 -0.488246 10.4786 66.2028 2.00061 23.2092 1.18739 14.0404 37.0286 2.81772 12.8688 1.02854 0.952369 0.983488 4.64989 87.5233 0.578876 31.5205 0.202821 0.160292 0.137399 12.099 1611.29 -51.4943 522.468 -17.3685 -12.1148 -16.7957 164.267 1599.64 -69.7713 559.34 -28.2717 -2.70422 -24.7099 204.022 432.861 1455.72 0.153798 0.0593362 1.26479 1.22331 -0.978136 -1.49405 2.71215 0.304604 0.960354 0.0942836 0.567111 2.57134 0.0267428 0.964003 0.00601375 0.614103 -51.4087 2.65372 -16.4158 0.778866 -10.3242 50.3295 -3.7205 17.8866 -0.476414 10.1527 63.9724 1.94373 22.4319 1.15294 13.5701 35.7537 2.73687 12.4286 0.999058 0.923617 0.955269 4.49278 81.9036 0.562502 29.5777 0.197084 0.152786 0.13351 11.4042 1568.61 -50.0175 508.658 -16.8701 -11.7501 -16.3138 159.945 1551.5 -67.8484 542.543 -27.4916 -2.66815 -24.0293 197.916 418.624 1403.07 0.189065 0.0766402 1.18811 0.283027 -0.0810523 -1.05517 3.19105 0.0928196 1.12495 0.0336815 0.688576 3.30149 0.0395999 1.30669 -0.0861202 0.881764 -50.2757 1.7593 -16.3947 0.786254 -9.30833 9.6901 -1.14804 2.47762 -0.922427 1.5257 5.828 -0.582701 2.68731 -0.407128 1.61141 40.4066 0.792409 13.9994 0.279841 0.308677 0.281837 5.03478 106.878 0.86524 40.1002 0.30288 -1.83831 0.330635 16.4701 1595.39 -35.5637 524.393 -11.7493 -13.7808 -11.6268 169.621 248.928 -18.8569 70.2921 -6.90084 -15.0107 -5.99893 15.4478 454.835 1723.89 0.18359 0.0736637 1.15679 0.274644 -0.0773517 -1.02711 3.10161 0.0903024 1.09347 0.0327634 0.669315 3.19259 0.0385214 1.26479 -0.0837985 0.853959 -48.9319 1.71156 -15.9566 0.764847 -9.05985 9.41529 -1.11704 2.40638 -0.897547 1.48187 5.61573 -0.566943 2.59633 -0.396171 1.55678 39.2866 0.770919 13.6117 0.272252 0.300267 0.274193 4.89553 103.561 0.841677 38.8733 0.294633 -1.78875 0.321636 15.9769 1552.55 -34.5987 510.314 -11.4305 -13.4053 -11.3113 165.068 241.973 -18.3479 68.317 -6.71455 -14.6059 -5.83703 15.0054 442.297 1675.79 -23 -0.0948987 -0.133259 -0.538466 1.06451 0.975289 -0.544632 -1.71153 0.124301 -0.520392 0.103566 -0.328413 -5.92679 0.169592 -1.6952 0.182662 -0.968486 20.0825 1.39561 6.51899 1.27773 3.67884 40.8777 -3.15588 14.7762 -2.47845 9.16835 -70.7883 1.6516 -22.9879 1.06677 -12.9782 -22.8892 1.07991 -7.19261 0.346124 0.892198 0.345473 -2.09489 -193.846 3.63199 -58.5883 1.26522 3.89095 1.23078 -15.4557 -564.142 -27.9237 -185.049 -10.2744 -25.8629 -10.0291 -59.8047 1179.9 -57.3488 417.031 -18.4665 -43.2752 -19.1227 155.206 -271.334 -1277.61 -0.0986829 -0.14518 -0.510049 1.02121 0.974405 -0.536814 -1.72106 0.120707 -0.525006 0.100516 -0.330857 -6.10009 0.164754 -1.76085 0.177344 -1.00947 19.2738 1.35473 6.25387 1.23991 3.52542 39.4814 -3.07113 14.2779 -2.4131 8.86057 -69.773 1.60475 -22.6678 1.03563 -12.8092 -22.7608 1.04865 -7.16235 0.336083 0.865875 0.33545 -2.09348 -195.771 3.52836 -59.3996 1.22913 3.77759 1.19565 -15.8407 -543.797 -27.1088 -178.342 -9.97537 -25.1011 -9.73746 -57.6162 1142.17 -55.8113 403.779 -17.9717 -42.1395 -18.6104 150.328 -268.308 -1268.83 0.037017 0.0615977 0.0810011 -0.700329 0.0737351 0.619843 0.677382 0.0579537 0.244407 0.0943651 0.143607 2.68573 -0.110721 0.99241 0.18975 0.629615 -3.15806 -0.430099 -1.05184 -0.474784 -0.50659 -26.5527 -1.886 -8.67995 -0.871972 -5.25454 -4.70945 5.46907 -1.56295 4.14194 -0.82025 9.13468 0.533057 3.21965 0.195647 0.864735 0.210503 1.18146 85.6698 -2.29878 30.6196 -0.69995 4.02018 -0.749031 11.5563 94.0425 8.92697 31.3495 2.43993 9.78282 2.51883 10.4393 -756.558 -42.2696 -249.973 -15.6688 -21.3281 -14.0603 -81.7644 109.026 520.171 0.0398576 0.0690057 0.0700603 -0.672656 0.0571032 0.607513 0.693066 0.0565299 0.249217 0.0920108 0.146661 2.8028 -0.107469 1.02888 0.184705 0.650676 -2.89625 -0.416426 -0.964482 -0.460095 -0.45696 -25.6594 -1.8297 -8.38629 -0.84483 -5.07603 -4.08841 5.31902 -1.35571 4.0282 -0.698892 9.18859 0.519908 3.23366 0.19079 0.843094 0.205257 1.18371 87.3188 -2.23122 31.115 -0.679261 3.91324 -0.726993 11.6859 87.9429 8.64441 29.3141 2.36053 9.48102 2.43745 9.75966 -732.593 -41.0213 -242.033 -15.2071 -20.6803 -13.6435 -79.1528 108.741 520.964 0.235196 0.0147153 1.38502 0.763601 0.0460167 -1.34715 4.27531 0.0349283 1.50897 -0.0221679 0.988859 0.663283 0.0518727 0.34116 0.0527535 0.344794 -49.0557 0.84785 -15.5188 0.48574 -8.26107 29.3693 -3.19446 9.33735 -1.10656 5.5246 -3.24182 0.730223 -1.35647 0.482561 -1.01585 58.2407 0.406431 20.1818 0.0802138 -0.131363 0.135458 7.241 21.7721 1.12163 9.84944 0.324292 1.1423 0.403682 5.00494 1303.46 -7.46592 420.072 -4.68573 -3.90212 -3.49598 130.667 846.759 -58.4129 273.861 -20.448 -17.9501 -20.1622 85.2739 705.096 2047.38 0.229866 0.0168982 1.3451 0.745067 0.0404391 -1.30925 4.16852 0.0340207 1.47109 -0.0215275 0.963873 0.700946 0.0504751 0.350449 0.0513443 0.346571 -47.6796 0.825369 -15.0828 0.472893 -8.02788 28.6121 -3.10683 9.09736 -1.07584 5.38277 -2.99741 0.710753 -1.26737 0.46969 -0.956801 56.7411 0.395753 19.661 0.078158 -0.127456 0.131899 7.05341 22.3812 1.0914 9.98197 0.315568 1.11178 0.392797 5.00228 1267.23 -7.27379 408.387 -4.56186 -3.80286 -3.40451 127.027 824.504 -56.8101 266.672 -19.8869 -17.4503 -19.609 83.0424 686.67 1996.11 -0.0387058 -0.0328987 -0.296038 0.536455 -0.187422 0.110076 -0.649395 -0.0314221 -0.18537 -0.0137148 -0.0831357 -1.43332 0.0268117 -0.309918 0.102461 -0.114519 12.8289 0.26238 4.43434 0.756638 2.65912 19.4411 1.43388 6.97385 0.928397 3.90493 12.8343 0.249945 4.74908 0.38649 3.34284 -8.14617 -0.263856 -2.45705 -0.0880152 -0.123016 -0.0820264 -0.647512 -46.3968 0.573947 -11.8658 0.208136 2.18138 0.247856 -1.52872 -417.397 -6.0173 -142.717 -2.18158 -16.8678 -1.95746 -49.9519 528.663 27.3017 185.767 9.72901 18.0667 9.2844 68.5438 -90.7629 -400.959 -0.0383511 -0.033825 -0.286021 0.520112 -0.179319 0.106033 -0.637437 -0.0305588 -0.182245 -0.0133551 -0.0820419 -1.43318 0.0260673 -0.314514 0.0995861 -0.119266 12.4348 0.25505 4.2986 0.735641 2.57767 18.8768 1.39412 6.77207 0.902597 3.79145 12.3794 0.242967 4.58428 0.37566 3.23017 -7.9712 -0.256606 -2.40587 -0.0855966 -0.119778 -0.0797728 -0.635199 -45.9633 0.558011 -11.8209 0.202361 2.12016 0.240984 -1.58088 -405.013 -5.84932 -138.49 -2.1207 -16.3998 -1.9028 -48.4763 513.574 26.545 180.473 9.45933 17.5648 9.02708 66.5952 -88.6747 -392.647 -0.372323 0.264437 -1.48556 -1.75196 -0.743821 1.47392 -6.31053 -0.138828 -2.09789 -0.163319 -1.33102 11.561 -0.0610986 4.11257 0.0943078 2.61764 61.9662 -3.14935 20.85 -3.137 11.8451 -63.1408 -8.59582 -22.4025 -5.84527 -13.9829 53.0732 3.5868 16.6208 2.03733 10.9512 -80.4213 -1.1925 -26.7738 -0.40915 -1.44417 -0.405337 -8.90193 375.683 -1.30644 130.852 -0.442095 2.13476 -0.443034 47.3819 -1935.57 62.5164 -650.514 19.1537 61.6983 19.4631 -220.195 -1708.65 -163.727 -594.541 -62.9733 -111.624 -59.3031 -214.713 -911.589 -2087.69 -0.356535 0.271295 -1.4584 -1.69205 -0.746571 1.44106 -6.08994 -0.134997 -2.02449 -0.158739 -1.28494 11.5481 -0.0593941 4.10126 0.0919618 2.60684 60.5486 -3.06157 20.3727 -3.04932 11.5775 -61.1943 -8.35665 -21.7163 -5.68253 -13.5561 52.4364 3.49108 16.4385 1.98404 10.8157 -77.8108 -1.15959 -25.9043 -0.39786 -1.4037 -0.394152 -8.61258 371.937 -1.26999 129.451 -0.429756 2.0814 -0.430664 46.813 -1888.34 60.7728 -634.635 18.6187 59.972 18.9198 -214.817 -1657.9 -159.175 -576.934 -61.2245 -108.519 -57.6556 -208.388 -883.138 -2008.35 0.287431 -0.0198202 1.89077 2.46853 -0.709185 -2.48837 5.08005 0.476216 1.58653 0.179785 0.93503 -1.0332 0.255864 -0.302882 0.110577 -0.173695 -70.8015 6.94089 -23.339 3.04031 -14.6923 92.8546 0.708212 30.6232 0.218442 18.1312 50.3124 0.646776 16.5982 0.553418 9.80674 67.6052 4.31001 21.621 1.41068 1.67302 1.38953 6.60953 -35.3516 5.51383 -10.8943 1.78601 2.37538 1.79896 -3.04314 1985.91 -122.374 658.452 -34.9483 -51.1846 -40.2499 216.905 2622.12 20.8838 868.503 9.59481 14.7066 5.87168 285.347 800.517 2267.98 0.27282 -0.0355654 1.85293 2.38648 -0.66265 -2.4276 4.88079 0.462927 1.52295 0.174647 0.89722 -1.3562 0.248691 -0.411849 0.107274 -0.239553 -69.1198 6.74726 -22.7861 2.95453 -14.3428 90.0353 0.686438 29.6923 0.20919 17.5789 47.9611 0.628547 15.8185 0.53686 9.34235 65.2171 4.18977 20.8492 1.37131 1.62528 1.35073 6.36813 -41.9598 5.35925 -13.1249 1.73589 2.30441 1.7485 -3.80515 1936.27 -118.957 642.013 -33.9708 -49.7364 -39.1259 211.503 2545.03 20.2664 842.954 9.31671 14.2413 5.69581 276.942 773.805 2177.9 0.247444 -0.033409 1.32694 0.939992 0.423404 -1.43856 4.34389 0.0159594 1.55469 0.0143685 1.05032 -1.47936 0.0493949 -0.267325 0.0395296 0.0120144 -50.7389 0.619035 -16.1658 0.660791 -8.44664 33.553 -2.56496 11.7049 -1.62731 7.27545 -31.1334 -1.13732 -10.3648 -0.797114 -6.34215 57.238 0.185746 20.0359 0.0512115 0.198441 0.0530055 7.30904 -48.4294 1.0656 -11.2577 0.357036 0.83631 0.400905 -0.468292 1454.63 -8.84251 471.45 -5.13927 -10.3418 -3.60819 148.444 898.637 -44.268 309.069 -14.9414 -27.2108 -14.8839 109.301 670.538 1923.45 0.239582 -0.0353547 1.29349 0.912168 0.416753 -1.40104 4.21601 0.0155027 1.50916 0.0139407 1.0198 -1.50106 0.048038 -0.280706 0.0383815 -0.000717308 -49.4119 0.601963 -15.7438 0.642657 -8.22762 32.6018 -2.49566 11.3737 -1.58347 7.06983 -30.4665 -1.10753 -10.1429 -0.776261 -6.20575 55.5975 0.180499 19.4631 0.0497514 0.192725 0.0514973 7.10095 -48.456 1.03633 -11.3997 0.347227 0.811981 0.38991 -0.605037 1416.13 -8.59722 458.981 -4.99807 -10.0572 -3.50854 144.525 873.534 -43.0721 300.443 -14.5378 -26.4781 -14.4818 106.255 651.581 1866.56 0.186538 0.379993 1.99477 1.88167 -0.972525 -2.57608 3.18287 0.465285 1.05499 0.106563 0.619949 16.2595 0.367735 5.6327 0.0993747 3.67548 -81.0694 2.68519 -27.1684 0.0728 -16.9468 70.8572 -22.246 25.7323 -11.0525 14.7105 70.5409 -0.11604 27.8325 -0.332084 18.7298 40.8581 4.00801 13.6013 1.46218 0.944887 1.35596 4.53771 523.79 8.01905 179.301 2.82567 2.27382 2.64874 62.8915 2469.36 -50.9682 828.766 -19.5506 3.31497 -19.3789 281.049 2002.52 -410.427 708.072 -150.49 -200.943 -140.209 263.485 466.577 2661.34 0.177917 0.360813 1.94723 1.82167 -0.930882 -2.50879 3.0648 0.452264 1.01573 0.103523 0.596699 15.6213 0.357366 5.41392 0.0964591 3.53583 -78.9725 2.60959 -26.4659 0.0698134 -16.5077 68.7392 -21.6274 24.9672 -10.7458 14.2715 68.0449 -0.113109 26.8795 -0.323787 18.1008 39.4674 3.89585 13.1377 1.42127 0.917949 1.31801 4.38263 505.208 7.79296 172.973 2.74601 2.2073 2.57403 60.693 2403.82 -49.5322 806.773 -19.0001 3.24192 -18.8336 273.592 1944 -399.015 687.429 -146.304 -195.368 -136.31 255.837 451.411 2573.55 -0.0881639 -0.124667 -0.451525 0.964022 0.142487 -0.136475 -1.54384 0.102323 -0.501413 0.0436668 -0.238059 -5.27629 -0.000191035 -1.61919 0.1077 -0.863475 19.1744 1.20041 6.57279 0.8479 3.77571 37.8369 -3.47533 13.1043 -2.14799 8.24965 -9.90042 1.18278 -2.53892 1.24357 -0.962501 -20.1701 0.860222 -6.62737 0.270928 0.341456 0.286315 -2.15812 -166.002 -0.0696217 -52.4683 0.177603 2.18986 0.0197031 -15.6601 -612.227 -27.1292 -208.098 -8.77236 -19.9103 -8.91741 -72.0231 1115 -56.4518 384.352 -25.3603 -33.3166 -20.1224 137.183 -233.936 -1076.71 -0.0884223 -0.127732 -0.432189 0.930853 0.1492 -0.136436 -1.5243 0.0993568 -0.495335 0.0423111 -0.236263 -5.26544 -0.000346675 -1.61961 0.104538 -0.866839 18.4948 1.16571 6.34108 0.822867 3.64115 36.656 -3.38188 12.6959 -2.09075 7.99307 -9.98806 1.14937 -2.59035 1.20822 -1.00962 -19.8111 0.835257 -6.51096 0.263029 0.330739 0.277972 -2.12112 -164.212 -0.071034 -51.9545 0.171521 2.1255 0.0180458 -15.5417 -592.042 -26.3464 -201.255 -8.51906 -19.3252 -8.66026 -69.666 1081.39 -54.947 372.775 -24.6794 -32.4407 -19.5868 133.056 -229.173 -1056.89 0.00360864 0.0113197 -0.0627574 -0.12362 1.09885 -0.525318 0.069339 0.00280954 0.0313642 0.0379375 0.0214171 0.516695 -0.00248286 0.227936 0.183232 0.169726 2.38802 -0.0956995 0.811453 -0.458157 0.54277 -4.68326 1.00829 -1.46428 0.386558 -0.972835 -76.9908 0.855626 -25.673 1.15542 -15.566 0.947446 0.025389 0.389716 0.00367182 0.338852 0.00500397 0.177095 16.9754 -0.0527464 6.85893 -0.0163956 3.94535 -0.000841189 3.06941 -67.7044 1.74246 -22.9293 0.917056 8.50873 0.976365 -7.80516 -133.518 18.6433 -42.7313 6.07287 6.90824 6.24638 -13.1278 11.3638 75.2061 0.00466223 0.0137945 -0.0634667 -0.11773 1.0639 -0.509497 0.0776718 0.00274483 0.0339312 0.0369406 0.0229051 0.562294 -0.00240818 0.241634 0.178258 0.177064 2.36804 -0.09293 0.804507 -0.445236 0.537348 -4.50669 0.980985 -1.40803 0.376345 -0.936352 -74.7018 0.832203 -24.9095 1.12393 -15.1033 1.01234 0.0248023 0.40946 0.00361017 0.329945 0.00490331 0.182475 17.7924 -0.0511584 7.09891 -0.0158983 3.83825 -0.000774005 3.1283 -66.6997 1.69196 -22.5871 0.890884 8.2687 0.948573 -7.6884 -128.929 18.1388 -41.2495 5.90868 6.72629 6.07736 -12.6638 11.8591 77.8563 0.114092 0.131103 0.703937 -0.718733 -0.348097 -0.134971 2.03491 -0.00793972 0.734971 -0.0360195 0.500767 5.57566 0.107257 2.16632 0.0653771 1.51067 -28.8947 -0.294378 -9.28206 -0.42251 -5.01364 -27.4935 1.27543 -8.57077 1.09985 -5.37159 23.2697 5.01618 8.98683 2.48692 6.02002 27.0932 -0.0243727 9.55778 -0.0210229 -0.250544 -0.0158766 3.51281 176.138 2.28269 65.2178 0.773903 1.43532 0.829686 26.1832 891.115 7.92348 290.248 2.62529 10.7912 2.10048 92.0035 -790.053 15.7491 -253.522 4.73463 14.3649 6.21891 -76.9372 320.271 1337.51 0.114101 0.134972 0.677075 -0.691965 -0.350313 -0.127081 2.00661 -0.00757773 0.724045 -0.0348102 0.492657 5.57845 0.104378 2.15887 0.0637387 1.50045 -27.9429 -0.285271 -8.97425 -0.409736 -4.84378 -26.6005 1.24446 -8.28875 1.07275 -5.19537 23.0181 4.87988 8.86954 2.41995 5.93258 26.5913 -0.0224395 9.37657 -0.0200007 -0.241731 -0.0149758 3.44381 174.554 2.22139 64.5129 0.753087 1.39917 0.807336 25.8272 863.315 7.6844 281.165 2.54621 10.4702 2.03577 89.1045 -765.649 15.3964 -245.644 4.63428 14.0315 6.07683 -74.5109 313.601 1312.79 -0.00604776 -0.0154038 0.0234515 0.152612 -0.873872 0.416473 -0.107949 -0.0448358 -0.0280466 -0.0569978 -0.00882284 -0.664458 0.0644733 -0.149904 0.0225252 -0.0553233 -1.05131 0.94651 -0.190599 1.04738 -0.0986449 5.82041 -1.34025 1.96165 -0.92928 1.4645 58.4372 0.000213384 19.5269 -0.083558 11.8216 -1.41024 -0.388237 -0.403419 -0.142429 -0.493568 -0.140831 -0.0884701 -21.0029 1.33686 -5.51283 0.420846 0.462128 0.411543 -0.828673 34.784 -20.6248 8.12279 -7.21664 -22.8428 -6.47788 0.348913 166.848 -23.9018 56.2471 -9.47517 -16.5878 -9.2059 19.2108 -16.2792 -97.765 -0.00675927 -0.0171051 0.025036 0.14641 -0.846135 0.403608 -0.112518 -0.0436248 -0.0298163 -0.0554586 -0.0101271 -0.690351 0.0626383 -0.160548 0.0218535 -0.0626864 -1.07102 0.919799 -0.201724 1.01791 -0.105866 5.62104 -1.30413 1.89444 -0.904225 1.41593 56.6966 6.37203e-05 18.9453 -0.0814146 11.4696 -1.43618 -0.377749 -0.414144 -0.138583 -0.480236 -0.13703 -0.0934772 -21.3433 1.29881 -5.66815 0.408863 0.448333 0.399811 -0.908821 34.8876 -20.0427 8.2563 -7.01319 -22.1999 -6.29505 0.460665 161.49 -23.2591 54.4405 -9.22004 -16.1416 -8.95788 18.5938 -16.3873 -98.3326 -0.305017 0.0992581 -1.51012 -1.34612 -0.349959 1.54473 -5.01803 -0.0808329 -1.71709 -0.128864 -1.06942 4.41809 -0.0385583 1.47096 0.0226011 0.980638 67.0012 -2.79277 22.1546 -2.7585 12.8059 -48.4891 -5.92372 -16.4774 -3.43517 -10.374 25.0116 0.281231 8.0509 -0.282928 5.60987 -62.1054 -0.673001 -21.0763 -0.23073 -1.11908 -0.242739 -7.28015 143.963 -0.821484 47.9559 -0.255445 0.541099 -0.263266 15.9434 -2225.87 59.9353 -738.267 18.725 58.3007 18.7774 -243.561 -1311.96 -113.127 -443.367 -42.5724 -68.2098 -38.8066 -151.494 -683.762 -2001 -0.291107 0.110831 -1.48326 -1.29701 -0.363734 1.5104 -4.83427 -0.0785948 -1.6546 -0.125194 -1.0308 4.60358 -0.0374559 1.53287 0.0223277 1.01519 65.4816 -2.71501 21.6531 -2.6813 12.5185 -46.9361 -5.75744 -15.9509 -3.33745 -10.0443 25.1453 0.274681 8.10412 -0.272487 5.62115 -60.0183 -0.654368 -20.3702 -0.224343 -1.08727 -0.236018 -7.03766 146.593 -0.797991 48.8341 -0.248121 0.533691 -0.255726 16.2377 -2171.76 58.2659 -720.337 18.2031 56.6679 18.2542 -237.656 -1271.9 -109.955 -429.842 -41.3807 -66.275 -37.7192 -146.882 -661.817 -1924.89 0.0213329 0.0360197 0.0472257 -0.395396 -0.0113242 0.370194 0.396364 0.0801545 0.12509 0.111904 0.0683861 1.59129 0.0153518 0.571909 0.181163 0.355319 -1.74215 -0.692947 -0.477192 -0.539532 -0.091705 -15.0678 -0.965 -4.64905 -0.269405 -2.77209 0.938573 1.27819 0.227689 3.02382 0.138848 5.41513 0.728341 1.74675 0.238639 1.01796 0.252557 0.535645 51.2958 0.339476 17.9822 0.14232 3.85872 0.156564 6.5729 49.1246 13.2622 14.4819 4.14757 10.3571 4.38375 3.6223 -431.637 -20.9482 -137.251 -6.7727 -6.97221 -6.55899 -41.138 65.444 312.94 0.0232541 0.0409264 0.0406411 -0.379167 -0.0205183 0.362862 0.408068 0.0780077 0.129248 0.108921 0.0711161 1.67252 0.0150272 0.597869 0.176282 0.370604 -1.59382 -0.673153 -0.430154 -0.523926 -0.0680888 -14.5504 -0.936603 -4.4865 -0.260681 -2.67452 1.23751 1.24296 0.329772 2.94088 0.200119 5.46995 0.708829 1.7672 0.232248 0.990814 0.245791 0.544136 52.5344 0.33221 18.3713 0.139108 3.75475 0.152957 6.68701 45.8659 12.8835 13.4393 4.02881 10.0576 4.25846 3.3024 -417.782 -20.3363 -132.808 -6.57375 -6.75516 -6.36627 -39.7797 65.4806 314.489 0.15921 0.126369 1.02269 -0.231714 -0.416845 -0.54988 2.79659 -0.0803568 1.03715 -0.011384 0.649715 5.32995 -0.013453 2.27301 0.0307213 1.60967 -41.6112 -0.989754 -13.3272 -0.624646 -7.65512 -9.50482 -1.35839 -2.92952 -1.30039 -1.92969 27.2218 -0.969092 10.4313 -0.515074 7.42079 36.8188 -0.639145 13.211 -0.266801 -0.000928711 -0.233044 5.03828 168.279 -0.282584 66.5888 -0.0978674 0.699172 -0.0892599 29.1978 1270.1 23.3743 412.678 6.24584 16.0348 7.59625 130.239 -292.713 -29.518 -93.1513 -10.1277 -28.0522 -9.37487 -27.3223 430.814 1648.12 0.155312 0.124238 0.992397 -0.22376 -0.4073 -0.533672 2.72284 -0.078058 1.00961 -0.0110198 0.632428 5.20963 -0.0130728 2.21891 0.0298819 1.57028 -40.4071 -0.961571 -12.9412 -0.606774 -7.43304 -9.20736 -1.31953 -2.83697 -1.26325 -1.86911 26.5254 -0.941637 10.1612 -0.500337 7.226 35.8247 -0.620837 12.8532 -0.259177 -0.000529705 -0.226372 4.90113 164.161 -0.274596 64.9202 -0.0951009 0.680019 -0.0867364 28.4442 1233.64 22.7094 400.825 6.06782 15.5772 7.38014 126.495 -283.849 -28.6741 -90.3184 -9.83777 -27.2514 -9.1064 -26.4813 419.047 1603.88 -0.0175168 -0.015111 -0.131696 0.250934 -0.0766231 0.0488085 -0.299037 0.0270904 -0.0901114 0.00254775 -0.023073 -0.674156 0.098548 -0.151675 0.112749 0.0153006 5.55138 -0.0284348 1.82336 0.474249 1.02064 8.58343 0.663875 2.9872 0.468539 1.76335 5.4761 1.31439 2.06383 1.00965 1.45904 -3.80086 0.227896 -1.18744 0.0842328 0.0192071 0.08078 -0.338959 -22.0756 2.12689 -5.78476 0.749676 2.43105 0.747116 -0.84313 -175.934 0.419763 -58.1038 0.148174 -10.3459 0.0607026 -19.0128 220.432 12.0875 75.8175 4.23388 8.72511 3.74327 26.7416 -42.8647 -189.132 -0.0178012 -0.0166436 -0.126225 0.242594 -0.0712993 0.0463422 -0.297342 0.0263521 -0.089812 0.00246714 -0.0237455 -0.697844 0.095866 -0.161574 0.109667 0.0064445 5.36071 -0.0277892 1.76052 0.461182 0.984849 8.32445 0.645628 2.89739 0.455591 1.7102 5.2104 1.27871 1.96871 0.982127 1.39585 -3.75197 0.221685 -1.17335 0.0819383 0.018589 0.0785785 -0.33584 -22.3837 2.069 -5.93064 0.729277 2.36461 0.726784 -0.921503 -170.316 0.411032 -56.2451 0.145052 -10.0609 0.0599253 -18.4026 214.006 11.7555 73.6112 4.11761 8.48436 3.6404 25.9656 -42.1599 -186.998 -24 -0.0854448 -0.122847 -0.430362 1.02112 0.203079 -0.254759 -1.54351 0.0973719 -0.542806 0.0738227 -0.329181 -5.47475 0.119166 -1.86828 0.0511706 -1.076 16.0265 1.21667 5.77089 0.857359 3.17324 39.2078 -1.12642 14.3278 -1.06744 8.88612 -15.1103 -0.246269 -2.88759 0.324836 -0.770334 -20.653 0.843295 -7.14179 0.262618 0.631013 0.271971 -2.55291 -179.177 2.54523 -60.6888 0.822106 1.05515 0.836188 -20.9037 -449.975 -24.2137 -158.268 -8.97996 -17.5909 -8.47956 -58.4027 1131.66 -18.3941 402.973 -6.30242 -16.2762 -6.46672 151.657 -244.889 -1163.53 -0.0894045 -0.134846 -0.40511 0.979209 0.223162 -0.254845 -1.55692 0.0945235 -0.546548 0.0715962 -0.33145 -5.65603 0.115722 -1.92765 0.0494857 -1.11311 15.3332 1.18077 5.52755 0.831171 3.03447 37.8612 -1.09765 13.8431 -1.04099 8.58686 -15.6192 -0.240718 -3.11805 0.314197 -0.935785 -20.5795 0.818593 -7.11068 0.254889 0.611922 0.263983 -2.5381 -181.41 2.47164 -61.4097 0.798261 1.02014 0.811961 -21.1275 -432.845 -23.5018 -152.322 -8.71688 -17.058 -8.23086 -56.26 1095.33 -17.9311 390.132 -6.14311 -15.885 -6.30353 146.885 -242.533 -1157.54 -0.00994614 -0.0171832 -0.0245689 0.176164 0.0636882 -0.176363 -0.181866 -0.116335 -0.0828855 -0.0758756 -0.0500255 -0.747431 -0.0291498 -0.213245 -0.0376443 -0.150864 0.961655 1.12936 0.379401 0.765361 0.195792 6.67849 1.97627 2.56067 0.664103 1.26225 -4.34735 3.0633 -1.7745 2.18438 -1.01861 -2.45191 -1.04138 -1.01812 -0.376803 -0.682653 -0.368567 -0.467319 -23.8237 -0.620193 -7.19283 -0.267418 -0.800183 -0.224278 -1.92362 -28.6755 -22.7258 -10.7436 -7.65472 -15.4193 -7.40962 -4.38883 190.281 39.1888 70.0483 17.0812 13.8215 14.6043 27.9958 -29.2608 -141.691 -0.0106784 -0.0190831 -0.0216211 0.169128 0.0657243 -0.172739 -0.185808 -0.113156 -0.0836077 -0.0738398 -0.0504724 -0.776635 -0.0283886 -0.224011 -0.0366568 -0.156721 0.889569 1.09759 0.353712 0.743738 0.181087 6.45238 1.92042 2.47586 0.644914 1.21869 -4.35463 2.97792 -1.76801 2.12351 -1.01607 -2.464 -1.01292 -1.01681 -0.366501 -0.664331 -0.358499 -0.463486 -24.2122 -0.603986 -7.34384 -0.260334 -0.779179 -0.218388 -1.98761 -26.9701 -22.0864 -10.1417 -7.43937 -14.9838 -7.20111 -4.16542 184.226 38.0822 67.8432 16.6004 13.4235 14.1923 27.1297 -29.1632 -141.729 -0.221044 -0.0161426 -1.2881 -0.683021 -0.221122 1.32264 -4.01907 0.0902445 -1.34422 0.111082 -0.831358 -0.728925 0.0801181 -0.176825 0.134518 -0.0179385 45.6191 0.996299 14.4184 0.572935 7.57705 -26.2756 1.66716 -8.94587 1.08499 -5.13744 15.8673 -0.646072 5.11875 -0.291463 3.02127 -54.7547 0.735243 -18.2992 0.24401 0.942711 0.264256 -6.13223 -23.9403 1.72606 -6.55439 0.560708 2.898 0.597282 -1.22012 -1212.11 -24.6757 -390.397 -5.35828 -14.5238 -6.95505 -121.258 -757.618 29.3765 -256.409 9.03827 17.8841 9.61708 -87.6978 -662.92 -1933.83 -0.216256 -0.0186568 -1.25053 -0.667015 -0.210147 1.28525 -3.92069 0.0877301 -1.31131 0.10801 -0.810956 -0.772788 0.0779116 -0.193263 0.130813 -0.0302374 44.3313 0.968366 14.0106 0.556836 7.3614 -25.6092 1.62113 -8.71868 1.05479 -5.00744 15.256 -0.628963 4.91953 -0.283849 2.90301 -53.3631 0.71471 -17.834 0.2372 0.916619 0.256888 -5.97632 -24.6627 1.67852 -6.83433 0.545265 2.81817 0.580835 -1.33993 -1178.28 -23.9892 -379.49 -5.20751 -14.1193 -6.76079 -117.864 -737.917 28.5647 -249.737 8.78809 17.3847 9.35119 -85.4139 -645.762 -1886.32 -0.0878689 -0.0610052 -0.747766 -0.564574 0.823032 0.767288 -1.45594 -0.0756014 -0.502171 0.0839714 -0.344583 -2.54505 -0.145669 -0.949155 0.241748 -0.713492 32.5334 -0.364853 10.7143 0.615076 6.48778 -20.421 2.83405 -7.98258 2.21127 -4.86637 -56.39 5.05165 -19.3803 4.4695 -11.7136 -18.1876 -0.63455 -6.20616 -0.188484 0.682335 -0.205282 -2.16505 -81.1889 -3.13239 -29.2382 -1.01363 5.15965 -1.08932 -11.2062 -1059.9 7.09533 -350.869 3.06571 -14.4872 2.515 -115.183 -554.958 50.0264 -206.929 20.5849 38.8059 17.2893 -83.8425 -202.22 -843.938 -0.0827405 -0.0523641 -0.734174 -0.543129 0.789197 0.749949 -1.3932 -0.0735041 -0.480782 0.081726 -0.33053 -2.32538 -0.141633 -0.873097 0.235267 -0.663812 31.7887 -0.354436 10.4698 0.598603 6.33967 -19.7513 2.75667 -7.72656 2.15103 -4.71019 -54.4521 4.91265 -18.7174 4.34688 -11.3128 -17.4974 -0.616947 -5.97205 -0.183252 0.664105 -0.199588 -2.0843 -75.739 -3.0456 -27.3604 -0.985542 5.02136 -1.05914 -10.5392 -1033.98 6.89195 -342.3 2.97844 -14.0983 2.44309 -112.378 -537.721 48.6609 -200.572 20.0224 37.7492 16.8172 -81.3091 -195.068 -810.242 0.297439 -0.200722 1.14876 1.29695 1.08624 -1.33254 5.04468 0.0844428 1.77053 0.131787 1.1331 -8.75994 -0.0187551 -2.88568 0.0671911 -1.80109 -47.9012 3.08642 -15.6477 2.33812 -8.73709 46.7511 6.5252 16.522 4.45254 10.4689 -77.1721 -1.58666 -24.6888 -1.12728 -15.1239 64.3037 0.727549 22.203 0.251411 1.16496 0.257665 7.92447 -284.495 -0.413072 -94.1227 -0.13083 1.37296 -0.123623 -30.8335 1496.07 -61.8921 493.029 -19.0593 -45.8879 -19.5756 160.679 1265.21 124.129 439.06 48.3901 84.8986 45.3389 157.89 728.975 1705.36 0.285607 -0.20451 1.1262 1.25357 1.07168 -1.30096 4.87501 0.0821113 1.71151 0.128105 1.09571 -8.72 -0.0182582 -2.87337 0.0651868 -1.79186 -46.7729 3.00082 -15.2808 2.27291 -8.53516 45.3273 6.34397 16.0215 4.32881 10.1532 -75.5938 -1.54491 -24.1915 -1.09807 -14.8175 62.2732 0.707463 21.5049 0.244471 1.13244 0.250553 7.67731 -281.011 -0.402121 -92.982 -0.127372 1.33182 -0.120367 -30.4691 1458.88 -60.175 480.797 -18.5301 -44.6068 -19.0322 156.707 1227.94 120.683 426.16 47.0485 82.5409 44.0814 153.272 706.707 1644.04 -0.0181981 -0.000816349 -0.124975 0.0421791 -0.150178 0.151128 -0.32442 -0.0781923 -0.141335 0.0763331 -0.107716 -0.0403518 -0.125586 -0.0421519 0.388777 -0.134447 4.66711 -0.423337 1.12973 -0.370295 0.693942 1.58499 -0.767215 0.523016 -0.0824496 0.00249087 10.7441 0.0332904 3.20752 0.56403 1.65014 -4.32984 -0.700037 -1.74066 -0.278103 0.673755 -0.250515 -0.774113 -1.36099 -2.70916 -1.07299 -0.948605 8.3858 -0.899062 -0.762665 -130.789 7.42896 -35.7261 1.72032 6.5497 2.54861 -6.78499 44.7434 -14.322 14.8254 -5.48399 -1.37233 -4.68267 4.97038 -51.3439 -154.545 -0.0178915 -0.00126335 -0.121135 0.0406103 -0.145272 0.146757 -0.317226 -0.0760497 -0.138028 0.07423 -0.105106 -0.049369 -0.122139 -0.0443736 0.378087 -0.132788 4.53127 -0.411789 1.09614 -0.360185 0.673313 1.53372 -0.746202 0.506066 -0.0802778 0.000863123 10.421 0.0323625 3.11006 0.548493 1.59918 -4.22616 -0.680854 -1.69795 -0.270479 0.655191 -0.243649 -0.754566 -1.54201 -2.63481 -1.11642 -0.92257 8.15522 -0.874389 -0.766078 -127.053 7.22641 -34.6968 1.67355 6.37094 2.4791 -6.58248 43.3686 -13.9297 14.3695 -5.33372 -1.33639 -4.55443 4.81755 -50.069 -151.099 0.247494 -0.033432 1.32727 0.940287 0.422944 -1.43867 4.34479 -0.111649 1.46175 -0.027697 0.881568 -1.48017 -0.0959597 -0.811194 -0.0205075 -0.677852 -50.7514 -0.889312 -15.8802 -0.0873127 -8.34936 33.5637 -1.05316 11.2917 -0.93796 6.95043 -31.0992 -1.38605 -10.5498 -0.671082 -7.05141 57.25 -0.935661 19.2205 -0.31907 -0.171212 -0.327966 6.48398 -48.4536 -2.08445 -23.0464 -0.703022 -0.464792 -0.67959 -12.3852 1454.99 19.9822 466.031 5.45044 3.95474 6.30247 142.857 898.924 -17.2686 301.722 -5.95411 -14.8993 -5.97026 101.886 670.68 1923.83 0.239637 -0.0353599 1.2938 0.91247 0.416276 -1.40113 4.21695 -0.108648 1.41876 -0.0269846 0.855633 -1.50147 -0.0933774 -0.809712 -0.0200282 -0.671814 -49.4238 -0.865506 -15.4658 -0.0851715 -8.13292 32.6124 -1.02483 10.9717 -0.912799 6.75368 -30.4321 -1.34951 -10.3225 -0.653639 -6.89558 55.6098 -0.910516 18.67 -0.310495 -0.166908 -0.319149 6.29832 -48.4714 -2.02836 -22.8662 -0.684103 -0.453851 -0.661303 -12.1981 1416.47 19.4463 453.708 5.30464 3.85186 6.13353 139.089 873.818 -16.8044 293.296 -5.794 -14.5001 -5.80975 99.0413 651.724 1866.95 0.236253 -0.723285 0.285427 4.72144 5.4523 -3.76755 3.97708 0.083486 1.5596 0.144305 1.06618 -31.5861 0.0467275 -10.3288 -0.126717 -6.13309 -11.9969 4.56041 -2.85258 3.88922 -1.10611 177.621 13.2344 59.4518 4.62128 37.3683 -398.293 -0.276544 -129.363 -1.56166 -78.1466 50.8205 0.740142 18.9858 0.146616 1.27571 0.247269 7.66863 -1024.43 0.794824 -337.42 0.307767 -2.99528 0.258623 -109.809 369.448 -92.0332 100.291 -33.8504 -78.2168 -29.378 17.208 5018.18 271.598 1679.19 89.9844 105.549 92.4622 564.457 579.009 -512.85 0.212892 -0.745214 0.317185 4.55287 5.37145 -3.68483 3.7224 0.0809465 1.46783 0.139947 1.0072 -31.6111 0.0448707 -10.3433 -0.123889 -6.14426 -12.4686 4.42974 -3.04442 3.77605 -1.24018 171.971 12.856 57.5611 4.48471 36.1856 -389.777 -0.270331 -126.622 -1.52284 -76.4901 48.1709 0.717689 18.0426 0.141926 1.23727 0.239745 7.31481 -1015.35 0.760745 -334.52 0.295014 -2.92692 0.247317 -108.926 375.511 -89.3958 103.003 -32.8812 -75.94 -28.5349 18.5997 4865.12 263.849 1627.97 87.4166 102.46 89.8247 547.243 552.298 -565.102 -0.0999005 -0.139109 -0.556729 1.02855 0.821572 -0.423713 -1.74726 0.102194 -0.610285 0.0719433 -0.383258 -5.87654 0.0627256 -2.25615 0.159342 -1.50564 23.6619 0.599679 8.20841 0.112777 4.97232 40.3765 1.4327 12.6216 1.01289 7.90292 -56.1956 1.98406 -18.591 1.44286 -11.0288 -22.8187 0.85536 -7.86943 0.286684 0.582163 0.297541 -2.7801 -184.774 1.23693 -67.8545 0.530866 3.2617 0.471761 -26.7572 -755.722 -14.689 -258.946 -5.39193 -4.67484 -4.74028 -91.0304 1189.91 40.8207 383.394 6.85793 29.4143 11.3592 118.039 -264.602 -1210.51 -0.099716 -0.141495 -0.534727 0.993838 0.808819 -0.415471 -1.72103 0.0992357 -0.600825 0.0698013 -0.377193 -5.84315 0.0608148 -2.23681 0.154741 -1.48987 22.8626 0.581849 7.93288 0.108384 4.80546 39.1295 1.38887 12.2284 0.981732 7.65713 -54.9714 1.92823 -18.1878 1.40195 -10.791 -22.3769 0.830568 -7.71533 0.278357 0.564753 0.288898 -2.7247 -182.339 1.19907 -66.8698 0.514937 3.16745 0.45749 -26.3147 -731.646 -14.2555 -250.722 -5.23362 -4.51762 -4.60042 -88.1553 1154.3 39.6045 371.878 6.63778 28.5357 11.0143 114.461 -258.906 -1186.51 -0.000108 -0.000292336 0.00138315 0.00322615 -0.0253542 0.0114999 -0.00207159 -0.0258027 0.0029245 -0.0611353 0.00186006 -0.0134475 -0.0191999 0.00951942 -0.214333 0.00699264 -0.0527992 0.576462 -0.125639 0.864125 -0.131364 0.122146 -1.15247 0.0426815 -0.53168 -0.000660582 1.77595 -1.38729 -0.445881 -1.58246 -0.790936 -0.0282913 -0.229328 0.0226803 -0.0798104 -0.543376 -0.0741526 0.0282693 -0.442846 -0.412461 0.153069 -0.147316 -4.60448 -0.113614 0.248964 1.49852 -10.859 2.5365 -3.73075 -16.2771 -3.62617 2.24304 3.48162 -21.9272 1.19976 -7.50514 -10.1107 -7.50095 0.421977 -0.339243 -2.0882 -0.000138733 -0.000365755 0.00141638 0.00306469 -0.0245199 0.0111441 -0.00231397 -0.0250895 0.00274321 -0.059446 0.0017478 -0.0148264 -0.018669 0.00867137 -0.208408 0.00644746 -0.0526856 0.560514 -0.122618 0.840218 -0.128011 0.117393 -1.12062 0.0410404 -0.516989 -0.000922281 1.72216 -1.34892 -0.43511 -1.53871 -0.770002 -0.0301721 -0.222989 0.0211607 -0.0776042 -0.528361 -0.0721028 0.027187 -0.468209 -0.401057 0.136273 -0.143243 -4.47719 -0.110473 0.237874 1.48244 -10.5586 2.47488 -3.62754 -15.8268 -3.52585 2.1839 3.35914 -21.3211 1.15781 -7.29767 -9.83137 -7.2936 0.407357 -0.35353 -2.16874 -0.13237 -0.147328 -0.878948 0.727491 1.14316 -0.0776066 -2.35736 0.0583752 -0.814754 0.130037 -0.549882 -6.24864 -0.121315 -2.30907 0.145838 -1.48724 36.1045 0.505602 11.8485 0.462886 6.75206 27.8354 -1.22503 8.53751 -0.794265 5.74141 -75.9456 -6.12306 -25.7968 -2.61903 -15.6775 -31.3707 0.463805 -10.7422 0.137243 1.07239 0.180837 -3.7557 -197.221 -2.58143 -70.5422 -0.773891 2.98419 -0.788584 -26.824 -1113.73 -12.7373 -367.913 -3.4522 -12.1471 -3.4405 -120.352 799.942 -14.6724 254.015 -3.22406 -8.42076 -4.79156 75.3218 -370.743 -1531.39 -0.131587 -0.150072 -0.847904 0.701099 1.12229 -0.0792342 -2.3176 0.0566291 -0.800768 0.126243 -0.539892 -6.2186 -0.118039 -2.29293 0.141642 -1.47482 34.9667 0.490731 11.4742 0.44909 6.53685 26.9447 -1.19506 8.26044 -0.775325 5.55742 -74.1996 -5.95586 -25.2021 -2.54822 -15.3154 -30.7279 0.449814 -10.5207 0.133042 1.04099 0.175409 -3.67742 -194.757 -2.51168 -69.5905 -0.753019 2.89825 -0.767315 -26.417 -1080.05 -12.3667 -356.773 -3.35079 -11.7906 -3.33927 -116.7 775.491 -14.3419 246.201 -3.16277 -8.24619 -4.68628 72.9668 -362.477 -1500.19 -0.00805842 -0.0149256 -0.00820572 0.124698 -0.0131788 -0.130525 -0.141611 -0.0634658 -0.0358175 -0.0840821 -0.00815451 -0.638957 0.0707139 -0.210192 -0.00212823 -0.158337 0.340488 0.698206 0.0456344 0.72497 -0.190244 4.75704 1.01498 1.46836 0.262237 1.03814 0.838475 -1.97998 0.657536 -1.89678 0.491417 -1.84076 -0.549271 -0.517715 -0.195891 -0.727558 -0.195554 -0.105836 -20.1478 1.4672 -6.66103 0.457128 -0.0512596 0.436984 -2.18233 -10.9731 -15.3073 -2.18037 -4.62241 -15.89 -4.70178 0.308387 136.377 20.8399 43.3939 6.99341 5.9904 6.50774 13.0032 -21.1966 -110.079 -0.00849625 -0.0161131 -0.00629397 0.119757 -0.0102377 -0.127854 -0.143369 -0.0617273 -0.0367399 -0.0817776 -0.00909386 -0.654576 0.0687154 -0.215492 -0.0021028 -0.160631 0.294172 0.678496 0.0320019 0.704548 -0.19245 4.59652 0.985857 1.418 0.254335 1.00337 0.72898 -1.92499 0.610433 -1.84414 0.460404 -1.83859 -0.534223 -0.519827 -0.190529 -0.707616 -0.190202 -0.108511 -20.2831 1.42573 -6.708 0.444203 -0.0505373 0.424613 -2.19927 -9.86147 -14.8752 -1.84914 -4.4918 -15.4424 -4.56901 0.391208 132.044 20.2431 42.0048 6.79239 5.81216 6.32052 12.5794 -21.0289 -109.491 0.233344 -0.0691434 1.11993 0.929451 0.826396 -1.38628 3.84137 0.0347106 1.35582 0.101022 0.898797 -3.0716 -0.0180609 -0.866879 0.050354 -0.375906 -49.6755 2.32444 -16.4804 2.02473 -9.49613 33.4836 4.9525 11.846 2.64449 7.75456 -58.3518 -0.0428188 -18.7969 -0.59408 -11.5937 47.5528 0.290687 16.4794 0.101912 0.87633 0.115519 5.91155 -100.026 -0.392228 -29.9748 -0.122457 1.04241 -0.128809 -7.75397 1650.13 -50.0544 548.519 -15.7456 -42.7729 -15.7929 181.789 905.994 93.6786 314.616 34.9722 52.0187 31.8803 112.923 523.599 1554.14 0.223294 -0.0766497 1.09878 0.895932 0.819031 -1.35349 3.7056 0.033747 1.30848 0.0981604 0.868017 -3.18905 -0.0175896 -0.910375 0.048737 -0.406048 -48.5216 2.25986 -16.098 1.96816 -9.27759 32.4183 4.81403 11.4719 2.5696 7.51202 -57.2854 -0.0424268 -18.4599 -0.579454 -11.3833 45.9953 0.282618 15.9429 0.0990837 0.851537 0.112314 5.72111 -101.608 -0.381988 -30.5957 -0.119271 1.00876 -0.125449 -8.02289 1609.42 -48.6635 534.993 -15.3078 -41.5769 -15.3539 177.31 878.455 91.0611 305.087 33.9964 50.5489 30.9899 109.523 507.13 1497.53 0.00322002 0.0086398 -0.011455 -0.037158 0.190641 -0.0815976 0.0604541 0.0208802 0.0201303 0.0485362 0.0114611 0.379512 -0.145782 0.114139 -0.043743 0.0481632 0.44535 -0.499728 0.129446 -0.871306 0.0703712 -1.41027 1.73831 -0.453261 1.2063 -0.280389 -12.9943 0.00944365 -4.17865 -0.0375409 -2.39346 0.828668 0.189171 0.276824 0.0751479 0.439147 0.0700297 0.0905236 12.2115 -3.08851 3.80918 -1.07013 -0.923797 -1.05508 1.0943 -12.7804 9.4573 -3.91883 3.11635 16.5091 2.99579 -1.0634 -40.3439 33.0025 -13.1741 11.3556 22.8939 11.5474 -4.17326 10.0311 59.1366 0.00364695 0.00961402 -0.0122243 -0.0350395 0.183427 -0.0787536 0.0634388 0.0203174 0.0211388 0.0472184 0.0120936 0.394757 -0.141739 0.119568 -0.0425117 0.0519903 0.453666 -0.4858 0.132835 -0.847117 0.0727627 -1.35046 1.69071 -0.433712 1.17328 -0.26832 -12.569 0.00919207 -4.04108 -0.0364034 -2.31404 0.847775 0.184071 0.283294 0.0731142 0.427223 0.068139 0.0928083 12.42 -3.00285 3.886 -1.04045 -0.897792 -1.02582 1.12483 -12.8188 9.19371 -3.94284 3.02947 16.0507 2.91224 -1.07925 -38.831 32.0988 -12.6759 11.0447 22.2673 11.2312 -4.01225 10.133 59.5977 0.11563 0.0911224 0.731135 -0.233822 0.261781 -0.706317 2.0313 -0.161084 0.746612 -0.128329 0.427778 3.84467 -0.0108933 1.1885 -0.0287719 0.643448 -29.7471 -1.19175 -9.88463 -0.543308 -5.85213 -9.59426 2.40668 -4.5526 1.18274 -2.89973 -17.0424 -0.803055 -5.28083 -0.900054 -2.90218 26.7443 -1.3655 9.53713 -0.45947 -1.05411 -0.44265 3.61589 121.399 -0.228844 38.5518 -0.0717084 -0.566656 -0.0754972 11.6899 907.961 26.5635 302.282 8.47378 13.4321 8.80926 100.525 -295.498 47.8061 -126.812 15.5641 22.9419 15.4657 -62.08 312.938 1195.15 0.112848 0.0897111 0.70935 -0.226079 0.25258 -0.685817 1.97816 -0.156509 0.726941 -0.124669 0.416556 3.7605 -0.0105854 1.1631 -0.0279357 0.630187 -28.8837 -1.1579 -9.59767 -0.527776 -5.6821 -9.29982 2.33906 -4.41606 1.14964 -2.8129 -16.502 -0.780306 -5.11175 -0.874474 -2.80815 26.026 -1.32672 9.28016 -0.446419 -1.02402 -0.430072 3.51792 118.484 -0.222375 37.6345 -0.0696813 -0.550158 -0.0733629 11.4173 881.84 25.8093 293.585 8.2331 13.0489 8.55915 97.632 -286.669 46.4633 -123.067 15.1274 22.3003 15.0316 -60.2702 304.424 1163.26 0.00339146 0.00292594 0.0252316 -0.0481183 0.0150302 -0.00991922 0.0578795 0.0319617 0.0231665 0.109474 0.00323677 0.130422 -0.0291805 0.0630286 0.293944 -0.00894994 -1.06366 -0.256774 -0.372776 -0.800881 -0.204461 -1.64598 -1.68255 -0.353169 -0.628503 -0.219648 -1.07465 -0.711208 -0.423147 -0.19434 -0.340625 0.735595 0.270013 0.278145 0.0887478 0.924731 0.0931632 0.114014 4.26952 -0.629993 1.84643 -0.181336 6.35103 -0.188284 0.89433 33.7101 5.4666 11.6284 1.85925 17.0019 1.69618 4.13416 -42.2709 -28.9586 -10.7763 -9.79971 -10.9001 -9.67969 -1.50416 8.29536 36.5945 0.00344242 0.00321221 0.0241899 -0.0465245 0.0140116 -0.00943515 0.0575173 0.0310964 0.0229419 0.106509 0.00339331 0.134785 -0.0283876 0.0639574 0.285984 -0.00711852 -1.02726 -0.249792 -0.360146 -0.779138 -0.19739 -1.59641 -1.6369 -0.341931 -0.611424 -0.212685 -1.02345 -0.691923 -0.404304 -0.189043 -0.326943 0.725846 0.262702 0.274012 0.0863451 0.89969 0.090641 0.112066 4.32443 -0.612874 1.85336 -0.176406 6.17903 -0.183166 0.889147 32.6364 5.31796 11.2598 1.8087 16.5403 1.65005 4.00424 -41.0404 -28.173 -10.4557 -9.53386 -10.6039 -9.41711 -1.45375 8.15655 36.1658 -25 0.0820084 0.118117 0.406031 -0.993305 -0.04869 0.169117 1.48179 -0.0903523 0.510356 -0.0617535 0.336422 5.26581 -0.102758 1.8184 0.0405893 1.18399 -15.1167 -1.22858 -5.19517 -0.742777 -2.79505 -38.1398 2.0725 -13.1173 1.87035 -7.91614 3.96681 -0.115908 -0.577194 0.0937853 -1.20226 19.8287 -0.781855 6.76148 -0.243422 -0.524942 -0.252338 2.35848 172.358 -2.19194 58.8418 -0.718372 0.9247 -0.714285 20.5616 424.397 24.3585 144.616 9.08346 15.355 8.516 50.0911 -1100.84 36.7095 -376.197 12.7119 31.8604 12.4201 -132.035 235.126 1117.96 0.0858892 0.129824 0.381818 -0.952539 -0.0723275 0.171372 1.49537 -0.0877022 0.514479 -0.0598653 0.338178 5.44372 -0.0997709 1.8761 0.0397341 1.21629 -14.4554 -1.19241 -4.97004 -0.719821 -2.66813 -36.83 2.01755 -12.6685 1.82165 -7.64514 4.75783 -0.111496 -0.259625 0.0928234 -0.987497 19.7644 -0.758888 6.73631 -0.236236 -0.508824 -0.244905 2.3475 174.582 -2.12819 59.5479 -0.697422 0.904904 -0.693454 20.7728 408.102 23.6438 139.09 8.81794 14.8851 8.2667 48.1924 -1065.5 35.7398 -364.142 12.3753 31.0374 12.0921 -127.82 232.918 1112.51 -0.000917808 -0.00227235 0.000709023 0.0327772 -0.132628 0.0586428 -0.0171071 -0.000228502 -0.00819453 0.010936 -0.00092944 -0.0996356 0.248682 -0.00305932 0.250269 0.0315716 -0.0321834 -0.312371 -0.00784767 -0.182586 -0.107197 1.24307 -0.586047 0.510295 -0.0774969 0.371836 8.90761 -0.214938 2.52936 -0.108279 1.23039 -0.232048 -0.0024603 -0.0997908 -0.0143278 0.0968714 -0.017653 -0.0498895 -3.18385 5.22431 -0.428507 1.77582 5.25745 1.72904 0.273953 1.00514 6.26329 0.277553 2.23837 3.66203 2.33903 0.0684873 35.4215 -10.8431 13.6799 -5.41209 -1.25118 -4.95546 5.87207 -2.77755 -15.7981 -0.00105726 -0.00259806 0.00106009 0.0315164 -0.128328 0.0568092 -0.0181025 -0.000229989 -0.00846142 0.0106215 -0.00120372 -0.10504 0.241777 -0.00570312 0.243319 0.0290534 -0.03872 -0.303782 -0.010111 -0.177587 -0.105741 1.2019 -0.569964 0.493885 -0.0754737 0.360126 8.63965 -0.209046 2.45222 -0.105324 1.19206 -0.238714 -0.00246181 -0.101428 -0.0139547 0.0940849 -0.0171887 -0.0499989 -3.26718 5.07926 -0.473957 1.72652 5.11145 1.68104 0.247161 1.12614 6.09107 0.319572 2.17679 3.56176 2.27465 0.0832216 34.312 -10.5456 13.2576 -5.26314 -1.21888 -4.81917 5.69455 -2.8173 -16.0089 0.208894 0.0160263 1.21055 0.624415 0.346598 -1.30707 3.79878 -0.120337 1.31324 -0.09936 0.817091 0.725648 -0.0467008 0.31923 -0.0513988 0.186802 -42.8699 -1.51378 -13.4618 -0.838981 -7.02479 24.0246 -0.0714813 7.87609 -0.00447109 4.64665 -24.9176 -0.87026 -8.12689 -0.552886 -4.77662 51.7564 -1.01302 17.6848 -0.341245 -0.839889 -0.363866 6.19044 23.8531 -1.00503 9.62151 -0.309735 -1.10456 -0.352498 4.34155 1139.04 33.4198 365.309 9.03326 18.9734 10.1232 112.349 692.749 1.05859 228.624 -0.200807 2.62568 -0.112731 74.3418 626.637 1831.15 0.204504 0.0187029 1.17496 0.61015 0.331933 -1.27004 3.70702 -0.116999 1.28138 -0.096606 0.797201 0.773036 -0.045405 0.332929 -0.0499598 0.195182 -41.6548 -1.47169 -13.0793 -0.815598 -6.82373 23.4224 -0.06897 7.679 -0.00372377 4.5306 -24.0498 -0.845965 -7.84238 -0.537442 -4.60853 50.4521 -0.984881 17.2382 -0.331773 -0.816583 -0.353772 6.03356 24.6519 -0.977142 9.84248 -0.301132 -1.07364 -0.342723 4.38444 1107.16 32.494 355.073 8.78197 18.447 9.8422 109.194 674.87 1.04048 222.728 -0.191588 2.56605 -0.105999 72.4282 610.518 1786.72 0.0142454 0.0113013 0.109219 -0.197694 0.0828583 -0.0557506 0.238934 0.0245474 0.0665678 0.0670962 0.0438166 0.492385 0.113389 0.14345 0.307608 0.15336 -4.73354 -0.038891 -1.60318 -0.164865 -0.892449 -7.16475 0.106903 -2.39018 -0.0705903 -1.09338 -5.67898 0.720634 -2.37761 0.242232 -1.55686 2.99695 0.205514 0.890269 0.0665058 0.563372 0.0638112 0.225723 15.9387 2.43632 4.87074 0.796026 6.61424 0.796781 1.34002 154.015 0.963252 51.9453 0.290762 3.74296 0.396819 17.6846 -194.835 1.45901 -65.2003 0.415736 -1.73403 0.89172 -22.023 33.3897 145.054 0.0140978 0.0116206 0.10557 -0.191709 0.0795634 -0.0538666 0.234393 0.0238716 0.0654156 0.0652522 0.0430208 0.492359 0.110264 0.144017 0.299141 0.151851 -4.58915 -0.0377863 -1.55434 -0.160274 -0.865041 -6.95749 0.104026 -2.32101 -0.0685759 -1.06123 -5.48765 0.700788 -2.3004 0.23561 -1.50688 2.93139 0.199856 0.871424 0.0646747 0.547888 0.0620543 0.221406 15.7903 2.36916 4.83357 0.774084 6.43219 0.774819 1.33552 149.467 0.935989 50.4123 0.282496 3.63876 0.385645 17.1632 -189.287 1.42007 -63.3431 0.404738 -1.68498 0.867561 -21.3955 32.6116 141.999 0.297154 -0.200504 1.14755 1.29546 1.08698 -1.33208 5.03979 0.112679 1.75946 0.127427 1.1498 -8.75076 0.0270514 -2.67936 0.00936971 -1.52716 -47.851 3.06125 -16.0626 2.31273 -9.08372 46.6973 6.07602 16.4252 3.87965 10.3524 -77.2251 -2.07111 -25.519 -1.34439 -15.57 64.2412 0.967739 22.1018 0.336734 1.12783 0.336275 7.82205 -284.201 0.574881 -89.6406 0.200402 0.125952 0.203598 -26.5336 1494.5 -61.3708 501.487 -19.7897 -45.3624 -19.8292 169.21 1263.75 116.013 437.149 45.6534 74.5522 42.9309 156.34 728.266 1703.74 0.285321 -0.204319 1.12504 1.2521 1.07243 -1.30053 4.87018 0.109572 1.70072 0.123865 1.11193 -8.71153 0.0262908 -2.67287 0.00895223 -1.52555 -46.7245 2.97634 -15.6844 2.24821 -8.87237 45.2746 5.90711 15.9272 3.77164 10.0399 -75.6466 -2.01607 -24.9993 -1.30922 -15.2516 62.2118 0.94106 21.4063 0.327451 1.09632 0.327005 7.57763 -280.734 0.558712 -88.6263 0.194767 0.119038 0.197872 -26.2882 1457.37 -59.668 489.026 -19.2404 -44.0957 -19.2789 165.005 1226.52 112.79 424.3 44.3868 72.4784 41.7395 151.764 706.012 1642.43 -0.0253003 -0.00139299 -0.172898 0.057894 -0.20557 0.207335 -0.450912 0.0321588 -0.111281 0.0584985 -0.0361956 -0.066525 0.173471 0.0637374 0.242119 0.106193 6.45724 -0.484549 2.22606 -0.10824 1.47479 2.17598 0.423378 0.597626 0.271975 0.583911 14.7086 -1.08424 4.76149 -0.72698 3.26706 -6.01752 0.279021 -1.66212 0.126035 0.513335 0.111468 -0.3192 -2.22182 3.74155 1.11222 1.3283 5.22206 1.22299 1.60062 -180.96 8.38788 -61.8208 2.72303 1.51051 2.79867 -21.3361 61.4314 8.15106 18.087 3.66809 5.37071 3.00896 4.45056 -71.3534 -215.571 -0.0248474 -0.00194266 -0.167638 0.0557899 -0.198946 0.201363 -0.440676 0.0312678 -0.108945 0.056884 -0.0356385 -0.0773793 0.168699 0.0577529 0.235457 0.100726 6.2703 -0.471341 2.1617 -0.105347 1.43231 2.10653 0.411661 0.577974 0.264384 0.565914 14.2695 -1.05446 4.61898 -0.707053 3.17026 -5.87132 0.271289 -1.62286 0.12255 0.499167 0.108383 -0.312588 -2.43434 3.63863 0.990344 1.29177 5.07837 1.18935 1.52612 -175.81 8.15938 -60.0625 2.64884 1.47052 2.72242 -20.7297 59.5613 7.92552 17.5292 3.56678 5.22093 2.92576 4.3079 -69.5631 -210.65 0.246784 -0.0332698 1.32303 0.936298 0.42921 -1.43731 4.3324 -0.00104204 1.51943 0.0108427 0.969822 -1.47262 0.0388642 -0.32531 -0.0211323 -0.203762 -50.5891 0.635062 -15.8053 0.829345 -8.21871 33.4216 -1.22699 11.511 -0.603215 7.00977 -31.5571 1.90332 -10.4179 1.19727 -6.3862 57.0871 0.0362189 19.7093 0.0163328 0.167268 -0.0295592 7.02612 -48.2024 0.83741 -12.4874 0.296629 -0.478224 0.201063 -1.69065 1450.33 -9.15762 464.081 -4.68849 -13.5696 -3.50017 141.826 895.119 -20.3794 305.215 -7.33683 -8.92894 -6.89354 106.23 668.773 1918.63 0.238966 -0.0351546 1.28963 0.908627 0.422291 -1.39979 4.20506 -0.00103749 1.47493 0.0105113 0.94153 -1.4931 0.0377931 -0.336652 -0.0206347 -0.210365 -49.2651 0.617562 -15.3927 0.806649 -8.00564 32.4748 -1.19395 11.1853 -0.587121 6.81155 -30.8747 1.85072 -10.1932 1.1641 -6.2478 55.4527 0.0350291 19.146 0.0158196 0.162404 -0.0288283 6.82593 -48.2048 0.814327 -12.5858 0.28846 -0.466891 0.195486 -1.79087 1411.93 -8.90392 451.804 -4.55955 -13.1976 -3.40349 138.084 870.129 -19.8309 296.699 -7.13923 -8.69149 -6.708 103.269 649.882 1861.98 0.249 -0.302753 0.728637 2.2835 2.90947 -2.12259 4.24244 0.410803 1.46372 0.264638 0.935039 -13.1932 0.206179 -4.40175 0.0149806 -2.63508 -29.7281 3.98666 -9.74167 1.95608 -5.36102 85.9497 -1.49288 28.5539 2.73704 18.0213 -212.306 -0.0608475 -71.6563 -0.783198 -43.2381 54.433 3.54763 18.6133 1.18634 2.31021 1.2127 6.53026 -427.595 4.34868 -142.72 1.45821 0.210377 1.46809 -47.6095 906.685 -79.6243 299.817 -25.6986 -37.9433 -26.6458 97.9001 2428.7 -17.4052 808.648 -6.48887 60.5182 -6.26132 269.158 621.441 982.969 0.236063 -0.309352 0.722506 2.20663 2.85377 -2.07138 4.07275 0.39927 1.40565 0.257137 0.898512 -13.1489 0.20023 -4.38711 0.0143106 -2.6267 -29.187 3.87422 -9.56693 1.89985 -5.27041 83.3041 -1.45453 27.6744 2.65795 17.4685 -207.311 -0.0596862 -69.9674 -0.763046 -42.219 52.4745 3.44803 17.9463 1.15304 2.24476 1.17865 6.29812 -422.634 4.22313 -141.066 1.41605 0.199082 1.42568 -47.0604 887.244 -77.3783 293.423 -24.9728 -36.851 -25.8942 95.8382 2356.27 -16.9819 784.528 -6.32861 58.7785 -6.10761 261.125 600.334 931.771 -0.0944044 -0.132916 -0.498909 1.00593 0.433968 -0.280237 -1.65249 0.0836761 -0.461664 0.0205677 -0.25707 -5.62204 0.0690255 -1.76639 -0.0447727 -1.01469 21.1929 0.92685 6.82418 0.477124 3.98125 39.4834 0.54341 12.2658 0.105582 7.88767 -29.7782 1.06722 -10.5526 0.873762 -6.45719 -21.5868 0.696222 -6.44098 0.232268 0.138134 0.245481 -1.64067 -176.846 1.37157 -56.7532 0.542403 -0.99807 0.483505 -17.4666 -676.744 -21.462 -220.638 -7.1701 -12.2021 -7.25546 -70.3792 1163.54 23.0588 373.391 1.13731 11.3685 6.31039 114.605 -250.351 -1150.28 -0.0945368 -0.135867 -0.478127 0.97148 0.43271 -0.276239 -1.63033 0.0812304 -0.456841 0.0198565 -0.254829 -5.60396 0.0669286 -1.7635 -0.0436668 -1.01431 20.4543 0.899793 6.58457 0.462451 3.84043 38.2542 0.524248 11.8801 0.0996633 7.64077 -29.3157 1.03705 -10.3818 0.848758 -6.35176 -21.1918 0.675835 -6.33102 0.225446 0.133091 0.238276 -1.61859 -174.803 1.32974 -56.1365 0.526085 -0.973208 0.468839 -17.3034 -654.698 -20.8375 -213.426 -6.96153 -11.8324 -7.04472 -68.0621 1128.53 22.3355 362.106 1.07562 10.992 6.1052 111.106 -245.16 -1128.59 0.00215513 0.00599449 -0.0291656 -0.0649895 0.527153 -0.242133 0.0409989 0.012947 0.0106498 0.0231977 0.0011133 0.273274 0.0599719 0.0884811 0.0996154 0.0383658 1.11104 -0.118204 0.433289 -0.103132 0.33103 -2.46228 -0.063901 -0.844159 0.553252 -0.571333 -36.9319 0.780806 -12.4699 0.404996 -7.65715 0.558516 0.115309 0.159698 0.0405094 0.207155 0.0402403 0.0367251 8.97456 1.28861 2.93748 0.434165 2.14478 0.443719 0.951083 -31.5115 2.19875 -11.7223 0.654717 1.88577 0.68129 -4.7521 -70.2002 -1.50743 -23.8816 -0.896854 10.2959 -0.937652 -8.30166 6.68913 41.7461 0.00269306 0.00727302 -0.0296256 -0.0619119 0.510215 -0.234767 0.0451754 0.0125956 0.0121346 0.0225832 0.00216026 0.296743 0.0583163 0.0963964 0.0969089 0.0435385 1.10418 -0.114871 0.429333 -0.10015 0.326842 -2.3698 -0.0618297 -0.81265 0.538198 -0.55057 -35.8278 0.759336 -12.0974 0.394036 -7.42869 0.590265 0.11218 0.171094 0.0394097 0.201667 0.0391469 0.041034 9.39285 1.25304 3.07883 0.42218 2.08651 0.43147 0.999268 -31.0896 2.13674 -11.5494 0.63619 1.83118 0.662039 -4.67201 -67.7946 -1.45995 -23.0657 -0.870094 10.0159 -0.909781 -8.01978 6.92356 43.0421 -0.11165 -0.128368 -0.686223 0.710675 0.276719 0.163776 -1.99153 0.0900768 -0.607861 0.0329197 -0.27667 -5.46029 -0.130016 -1.57451 0.0781426 -0.719144 28.1664 0.91929 8.98339 0.964208 4.71753 27.1852 -4.88407 9.82909 -2.15206 6.23188 -18.5372 -4.95474 -6.16686 -2.88755 -3.42019 -26.5165 0.752714 -8.36742 0.251353 0.224547 0.27711 -2.43226 -172.503 -2.75901 -52.4066 -0.914037 1.57425 -0.897074 -14.0282 -868.641 -20.736 -281.596 -6.69301 -21.8854 -6.61228 -88.4672 781.19 -85.0344 276.646 -28.0493 -34.6141 -28.5089 102.933 -313.458 -1309.35 -0.111697 -0.132245 -0.65992 0.684193 0.280804 0.155126 -1.96418 0.0874411 -0.60037 0.0317982 -0.274714 -5.46483 -0.126505 -1.58297 0.0758074 -0.730562 27.2361 0.892883 8.68431 0.93644 4.55616 26.3019 -4.75311 9.51263 -2.09578 6.03208 -18.4132 -4.82012 -6.12647 -2.80946 -3.40403 -26.0283 0.730619 -8.21842 0.243955 0.21647 0.268978 -2.39293 -170.99 -2.6845 -52.0465 -0.889334 1.52707 -0.872851 -14.0055 -841.492 -20.1422 -272.762 -6.50133 -21.2574 -6.42267 -85.6693 757.054 -82.7619 268.136 -27.3029 -33.7193 -27.7492 99.7898 -306.956 -1285.3 0.00440329 0.00814979 0.00460351 -0.0683121 0.00632712 0.0715259 0.0773729 -0.0254932 0.0245203 -0.0205208 0.0215703 0.348857 0.265646 0.105252 0.216037 0.0635216 -0.191333 0.222348 -0.0359245 0.488189 -0.0316461 -2.60606 0.837732 -0.843375 0.618821 -0.517249 -0.39975 -4.5877 0.586813 -2.54798 0.529465 1.00572 -0.217786 0.325468 -0.0937891 -0.174529 -0.0947516 0.105122 11 5.53883 3.43855 1.77286 4.50544 1.82695 0.986868 6.16984 -4.85102 1.45145 -1.32388 -10.6708 -1.47221 0.0483419 -74.7122 15.2481 -24.5182 6.4295 11.3057 5.45596 -7.87132 11.5808 60.1231 0.00464104 0.00879519 0.00355937 -0.0656105 0.00475016 0.0700584 0.0783209 -0.0247688 0.0248823 -0.0199306 0.0216047 0.357324 0.258271 0.10839 0.210044 0.0653995 -0.165961 0.216314 -0.0281976 0.47474 -0.0266844 -2.51822 0.814902 -0.81474 0.60193 -0.499653 -0.34174 -4.45998 0.58616 -2.477 0.524167 1.00443 -0.211596 0.3254 -0.091131 -0.169507 -0.0920667 0.105255 11.0726 5.38506 3.46928 1.72364 4.38045 1.77622 1.00167 5.5594 -4.71939 1.26383 -1.28812 -10.3768 -1.4323 -0.00274021 -72.3402 14.833 -23.737 6.25409 10.9974 5.30748 -7.61854 11.4883 59.7966 -0.273023 0.0820717 -1.32394 -1.1348 -0.616362 1.46226 -4.4937 -0.0500911 -1.49327 -0.0760527 -0.926319 3.65007 0.0378642 1.35235 0.0538882 0.901679 58.7295 -2.71967 19.3336 -2.18822 11.1164 -40.8811 -4.78836 -13.7756 -2.11694 -8.81746 43.6534 0.814502 14.7567 0.839923 9.48096 -55.6245 -0.418439 -18.51 -0.14099 -0.677032 -0.151084 -6.14513 118.906 0.818268 42.5525 0.261164 1.20312 0.270944 16.1429 -1950.95 58.5484 -645.181 18.5992 46.0199 18.4639 -211.569 -1106.15 -91.6607 -371.711 -34.7962 -43.4415 -32.1839 -125.63 -612.456 -1813.78 -0.261056 0.091362 -1.29937 -1.09383 -0.618285 1.42861 -4.33316 -0.0487021 -1.43987 -0.0738609 -0.893412 3.79753 0.0368534 1.39779 0.0526856 0.926544 57.3749 -2.64408 18.8889 -2.12696 10.863 -39.5795 -4.65395 -13.3375 -2.05613 -8.53906 43.115 0.793029 14.5722 0.818919 9.35364 -53.7884 -0.406837 -17.8987 -0.137081 -0.657582 -0.146895 -5.94198 120.955 0.796419 43.1558 0.2542 1.17603 0.263711 16.2905 -1903.03 56.9207 -629.351 18.082 44.7305 17.9504 -206.391 -1072.51 -89.0905 -360.413 -33.8224 -42.1997 -31.2825 -121.815 -593.074 -1746.87 0.0226435 0.0381743 0.049692 -0.420316 -0.00323797 0.391538 0.420699 0.0310363 0.127723 0.0217451 0.0728956 1.68649 0.221734 0.550033 0.223352 0.32511 -1.83274 -0.534582 -0.633233 -0.342249 -0.249963 -16.0176 -0.0925423 -5.01339 0.136959 -2.96897 0.395852 -1.0655 -0.0042808 -0.277501 -0.0917909 5.74752 0.285572 1.80844 0.0892729 0.205161 0.0775044 0.526157 54.3647 4.71735 17.8684 1.58672 4.75447 1.56764 5.78914 51.6751 10.2616 17.7248 3.81095 6.61799 3.85042 6.28894 -458.846 -4.4249 -147.266 0.141118 0.682361 -0.808465 -45.1225 69.4607 331.943 0.0246791 0.0433757 0.0427224 -0.403079 -0.0132257 0.38379 0.43309 0.0302487 0.132266 0.0212557 0.0757782 1.7726 0.215721 0.579103 0.217314 0.342734 -1.67589 -0.519117 -0.579857 -0.332044 -0.220714 -15.4678 -0.0881127 -4.83874 0.134548 -2.8647 0.729258 -1.03605 0.110706 -0.26932 -0.020249 5.80542 0.278313 1.83131 0.0870151 0.200498 0.0755807 0.536307 55.6779 4.58941 18.3138 1.5437 4.62593 1.52514 5.94261 48.2318 9.96484 16.5541 3.70121 6.42092 3.73959 5.88226 -444.124 -4.26694 -142.508 0.150017 0.689685 -0.773713 -43.6408 69.497 333.579 -0.183307 -0.132488 -1.2744 0.0929077 1.21203 0.532144 -3.21496 0.123131 -1.03538 0.0646322 -0.578781 -5.56155 0.0252888 -1.70722 0.0746081 -0.929948 51.8807 0.806279 16.6487 0.556826 9.73033 3.82684 1.03255 0.904492 0.57165 1.2143 -79.0186 0.0442871 -27.9914 0.328213 -17.6712 -42.3056 1.00471 -13.8033 0.387872 0.453513 0.366949 -4.40072 -175.314 0.531455 -55.415 0.176733 1.51366 0.180539 -16.4684 -1583.84 -20.4401 -515.279 -5.29137 -15.4769 -6.63745 -163.143 118.015 21.8629 31.9109 7.77601 12.2844 7.61052 5.53774 -494.888 -1848.97 -0.17772 -0.127769 -1.23934 0.0912355 1.17627 0.517562 -3.12055 0.119671 -1.00493 0.0628348 -0.561702 -5.38389 0.0245744 -1.65212 0.0725194 -0.899546 50.434 0.783644 16.1847 0.541243 9.4593 3.73829 1.0037 0.885557 0.555767 1.18408 -76.7365 0.0430845 -27.1838 0.319063 -17.1618 -41.0788 0.976485 -13.4028 0.37697 0.440951 0.35664 -4.27285 -169.929 0.516441 -53.705 0.17174 1.47129 0.175438 -15.9547 -1539.48 -19.8655 -500.85 -5.1429 -15.0426 -6.4509 -158.578 115.083 21.2518 31.1452 7.55886 11.9428 7.39789 5.42798 -480.63 -1795.14 0.0543294 0.0367616 0.471763 0.395455 -0.465906 -0.528481 0.910192 0.0942065 0.30035 0.0588388 0.179486 1.54111 0.458003 0.519947 0.210817 0.331387 -20.0046 -0.00306203 -6.42299 0.593706 -4.0946 13.5183 4.04251 4.68381 3.15576 2.79482 33.5269 1.90758 11.3541 1.0921 6.69811 11.4967 0.797857 3.81026 0.263887 0.503656 0.26305 1.25179 49.4291 9.89874 16.6203 3.276 4.56438 3.30828 5.63841 635.241 0.723597 206.677 -0.236306 -11.4222 0.22808 65.4979 347.09 70.3729 119.026 23.9045 55.1575 23.0885 41.7654 129.25 531.274 0.0511716 0.0314526 0.463202 0.381319 -0.44607 -0.516699 0.871296 0.0916443 0.287453 0.0572186 0.171741 1.40618 0.445566 0.474748 0.205046 0.303662 -19.5518 -0.00325659 -6.27876 0.577138 -4.0017 13.0934 3.93239 4.53721 3.06968 2.70716 32.3578 1.85573 10.9594 1.06215 6.46408 11.065 0.776158 3.66683 0.256709 0.48979 0.255894 1.2044 46.0769 9.62995 15.4979 3.18704 4.43943 3.21844 5.26084 619.917 0.709859 201.707 -0.227918 -11.1026 0.223826 63.934 336.681 68.4561 115.463 23.2533 53.6532 22.4596 40.5197 124.733 510.235 -26 -0.0421601 -0.0253496 -0.320222 0.363399 -0.260156 0.240724 -0.753311 -0.103913 -0.207012 -0.037098 -0.0357279 -1.12895 -0.24544 -0.170378 -0.123307 0.170059 11.994 -0.285682 3.87977 -0.59316 2.31139 13.974 -0.0679679 5.52434 -0.0127811 3.74514 18.661 -1.58786 7.22605 -1.12783 4.67488 -10.0437 -0.930955 -2.96012 -0.325089 -0.340257 -0.305273 -0.71872 -36.9399 -5.30661 -7.87114 -1.80873 -2.67335 -1.7333 0.386058 -337.406 4.32304 -110.424 1.26836 10.0028 1.28992 -35.375 403.535 -0.129532 151.739 0.15942 1.28398 0.247446 62.5805 -118.88 -442.781 -0.042271 -0.0277546 -0.308686 0.350599 -0.247794 0.232644 -0.743819 -0.101078 -0.205075 -0.0361122 -0.0370322 -1.16484 -0.238696 -0.188055 -0.119958 0.151889 11.6123 -0.278265 3.75573 -0.577297 2.23727 13.535 -0.0665605 5.35387 -0.013036 3.63088 17.9592 -1.54429 6.96403 -1.09704 4.50819 -9.86664 -0.905547 -2.91191 -0.316213 -0.331204 -0.296944 -0.710109 -37.3684 -5.16082 -8.13722 -1.75904 -2.60075 -1.68569 0.213867 -327.143 4.21251 -107.058 1.23642 9.73629 1.25727 -34.2916 391.37 -0.134982 147.204 0.152068 1.23683 0.237532 60.7349 -116.487 -435.831 -0.184569 -0.129085 -1.27243 0.0717922 1.09948 0.559217 -3.29607 -0.0273079 -1.11447 0.0711542 -0.678353 -5.45662 0.106979 -2.10999 0.092441 -1.47774 50.9682 -0.243121 17.1718 0.0570963 9.82162 2.70399 2.64098 1.46874 1.58353 1.28494 -74.013 1.89854 -24.3475 1.45101 -14.703 -44.0949 -0.321745 -14.8811 -0.113308 0.522047 -0.0903571 -5.09682 -172.319 2.19323 -63.5986 0.794356 1.87707 0.823365 -25.1605 -1531.75 -0.240815 -514.556 1.63527 -5.60007 0.717088 -174.14 76.8723 50.8642 36.5178 18.9452 30.5898 18.1339 19.8595 -524.207 -1891.32 -0.180722 -0.128501 -1.23429 0.0670893 1.07378 0.54211 -3.21599 -0.0266109 -1.08738 0.0690945 -0.661853 -5.36826 0.103953 -2.07251 0.0898059 -1.44942 49.4974 -0.236952 16.6765 0.0550127 9.53753 2.57743 2.56642 1.41061 1.53864 1.23853 -72.1216 1.84535 -23.7261 1.41039 -14.3276 -42.973 -0.31336 -14.5023 -0.110353 0.506798 -0.0880458 -4.96698 -168.863 2.13115 -62.2767 0.771906 1.82351 0.800114 -24.6107 -1488.12 -0.222639 -499.902 1.59377 -5.43474 0.700989 -169.182 73.7599 49.4286 35.1742 18.4109 29.7229 17.6221 19.1956 -510.569 -1843.87 -0.0121627 -0.0223283 -0.0135296 0.194161 -0.0174303 -0.202204 -0.228333 -0.0916577 -0.0809941 -0.0943171 -0.0500285 -1.00592 -0.158407 -0.358374 -0.220472 -0.236485 0.450817 1.40657 0.204261 1.00617 0.0821939 7.4284 0.911056 2.44855 -0.150337 1.50029 1.13936 0.873199 0.678408 0.259977 0.559778 -3.14332 -0.837007 -1.09248 -0.263661 -0.860077 -0.278133 -0.393613 -33.0139 -3.42152 -11.5045 -1.10656 -4.76321 -1.14711 -4.16481 -11.7271 -24.9844 -4.86849 -8.79834 -17.8662 -8.62887 -2.26599 213.794 18.2547 70.8105 6.35377 -2.0552 5.98047 23.2721 -38.2535 -192.695 -0.0134611 -0.0255938 -0.00997887 0.185412 -0.0104748 -0.198393 -0.236902 -0.0892247 -0.0837226 -0.0917968 -0.0516565 -1.06208 -0.154112 -0.376479 -0.214502 -0.246803 0.38215 1.36721 0.179854 0.978109 0.0682919 7.15939 0.885498 2.35956 -0.147013 1.44599 0.874454 0.84869 0.581804 0.252438 0.497534 -3.1919 -0.814786 -1.10751 -0.256666 -0.837092 -0.27075 -0.397849 -33.917 -3.32874 -11.7923 -1.07655 -4.63422 -1.116 -4.25195 -10.4085 -24.2853 -4.40199 -8.55228 -17.3679 -8.38754 -2.09242 206.686 17.7432 68.4522 6.17574 -2.01408 5.81274 22.4941 -38.4294 -194.327 0.240284 -0.0729146 1.09807 0.912242 0.876571 -1.29547 4.00066 -0.0252273 1.32849 0.09434 0.824911 -3.21206 0.00746576 -1.26357 0.0066965 -0.871214 -47.7417 0.487696 -15.211 1.24006 -8.48781 33.027 2.85071 11.671 1.88004 7.30918 -60.4689 0.807173 -20.7845 0.163528 -13.2595 50.0574 -0.201571 16.6514 -0.0734649 0.839689 -0.0657326 5.51783 -104.349 0.155887 -38.9395 0.0712112 0.0996107 0.0733669 -15.8086 1555.01 -9.37751 503.663 -3.55025 -25.2418 -2.82698 158.449 897.813 53.9004 312.289 19.0725 36.1818 18.2571 111.898 557.019 1616.43 0.230816 -0.0782128 1.07517 0.880913 0.864093 -1.26376 3.8666 -0.0245445 1.28393 0.0916642 0.797382 -3.28048 0.00723997 -1.28111 0.00631538 -0.878701 -46.5852 0.473874 -14.8451 1.20535 -8.28609 32.0043 2.77126 11.3114 1.82741 7.08452 -59.2033 0.784576 -20.3461 0.158336 -12.9755 48.4788 -0.19612 16.1261 -0.071474 0.815913 -0.0639539 5.34355 -104.844 0.151161 -38.991 0.0691072 0.092644 0.0711972 -15.7486 1515.61 -9.11081 490.936 -3.44948 -24.5344 -2.74634 154.47 871.023 52.3989 302.993 18.5411 35.1698 17.7485 108.579 540.003 1560.91 0.00163435 0.00458041 -0.00759569 -0.00374522 0.0433513 -0.0168706 0.0287781 0.0128836 0.00935733 0.0207119 0.0047314 0.203827 -0.0800101 0.0661632 -0.0457939 0.0368993 0.321916 -0.915832 0.0887756 -1.1606 0.0604621 -0.130833 1.56876 -0.0398847 0.697453 -0.0320664 -3.05215 0.114201 -1.14894 0.123807 -0.764798 0.371347 0.109652 0.121849 0.0386073 0.176451 0.0358222 0.0393483 6.66153 -1.72544 2.18287 -0.596812 -0.985868 -0.585078 0.702946 -10.1081 19.0406 -2.99052 6.49659 24.1308 6.24441 -0.756567 -3.50299 28.3004 -1.10145 9.80856 12.5774 9.80192 -0.325163 4.23541 28.5888 0.00181487 0.00502611 -0.00793848 -0.00316416 0.0412235 -0.0160999 0.0299054 0.0125308 0.00974061 0.0201473 0.00498782 0.210556 -0.0778127 0.0684591 -0.044527 0.0383583 0.324551 -0.890638 0.0901851 -1.12868 0.0611324 -0.118609 1.52583 -0.0359043 0.678401 -0.029446 -2.93517 0.111177 -1.10631 0.120515 -0.737118 0.377464 0.106649 0.12395 0.0375499 0.171641 0.0348412 0.0400892 6.74448 -1.67805 2.21164 -0.580421 -0.958594 -0.569009 0.71327 -10.0693 18.5168 -2.98847 6.31789 23.467 6.07263 -0.762783 -3.251 27.5259 -1.01912 9.54013 12.2338 9.53364 -0.298781 4.25789 28.6959 -0.0993469 -0.134552 -0.576133 1.02151 0.810361 -0.399482 -1.79758 0.0608395 -0.591355 0.056411 -0.384295 -5.98885 0.0880737 -2.14054 0.0927777 -1.44704 21.3948 0.361807 7.41639 0.322322 4.33814 38.3402 -0.206214 12.3748 0.19315 7.34367 -58.559 0.971356 -18.5775 1.77608 -10.6114 -24.1087 0.513091 -7.97942 0.177608 0.474385 0.160388 -2.61675 -195.76 1.87276 -68.3956 0.626213 1.9512 0.587191 -24.8512 -598.435 -8.95914 -205.21 -4.25088 -7.71088 -3.56793 -72.1991 1081.89 -0.775748 353.265 -0.74043 8.00198 -0.880935 112.698 -286.58 -1324.22 -0.103555 -0.147689 -0.545718 0.97874 0.816048 -0.396365 -1.80986 0.0589573 -0.595762 0.0546555 -0.38626 -6.18742 0.0855062 -2.20293 0.0899553 -1.48027 20.5344 0.348849 7.1212 0.31115 4.16293 37.0098 -0.20294 11.9423 0.184484 7.08598 -57.9513 0.944192 -18.4016 1.72588 -10.5212 -23.9945 0.497121 -7.94379 0.172098 0.459524 0.155345 -2.60664 -198.214 1.81812 -69.1308 0.607925 1.89169 0.569991 -25.0423 -576.899 -8.65661 -197.864 -4.1162 -7.45574 -3.45114 -69.6389 1046.95 -0.79949 341.816 -0.735038 7.71885 -0.871741 109.018 -283.58 -1316.53 -0.000198859 -0.00056984 0.00286653 0.0061495 -0.0511221 0.0236616 -0.00375291 -0.022 -0.00352598 -0.050418 -0.00560292 -0.0262663 -0.0553548 -0.0180455 -0.231245 -0.0305787 -0.110776 0.348106 0.0326585 0.410011 0.0698838 0.218581 -0.950225 0.0723779 -0.657986 0.0666442 3.74377 -1.88146 1.53585 -1.47161 1.13145 -0.0506032 -0.193376 -0.0368776 -0.0616384 -0.443136 -0.0668056 -0.0253891 -0.870833 -1.19971 -0.491753 -0.381236 -5.01179 -0.415937 -0.298837 3.18696 -6.64558 -0.26552 -2.37274 -7.83011 -2.27019 -0.989577 5.84589 -16.9599 1.94149 -5.51399 -11.7389 -5.75772 0.643047 -0.599565 -3.91213 -0.000251346 -0.000697122 0.0029147 0.00586523 -0.0494952 0.0229472 -0.00415981 -0.021405 -0.00360046 -0.0490536 -0.00555401 -0.0286476 -0.0538556 -0.018589 -0.224982 -0.030371 -0.110178 0.338657 0.0309676 0.398888 0.0674949 0.210557 -0.924484 0.0697147 -0.640168 0.0644154 3.63346 -1.83052 1.49128 -1.43177 1.09901 -0.0537014 -0.188146 -0.0373724 -0.0599716 -0.431144 -0.0649987 -0.025202 -0.914265 -1.16722 -0.500803 -0.370911 -4.87605 -0.404671 -0.29822 3.14655 -6.4652 -0.242924 -2.30834 -7.61769 -2.20857 -0.957572 5.64995 -16.5005 1.87634 -5.36462 -11.421 -5.60175 0.621424 -0.622595 -4.04498 0.0871614 0.122009 0.453744 -0.966072 -0.137796 0.13521 1.51457 -0.0625423 0.435363 -0.0345875 0.249906 5.37927 -0.0857135 1.51542 -0.0724905 0.835398 -18.3072 -1.03966 -5.9998 -0.732271 -3.38537 -36.3171 2.49501 -12.1963 1.68197 -7.27271 10.4009 -0.627098 2.71057 -0.239087 1.32019 19.5601 -0.526409 5.94042 -0.163643 -0.281192 -0.17349 1.57111 175.007 -1.80815 52.4031 -0.654894 -1.51365 -0.637432 13.4179 556.28 21.8982 183.949 7.91354 15.9392 7.74726 60.4363 -1025.79 42.4954 -344.014 13.143 27.931 13.7584 -116.17 224.039 1105.9 0.0894247 0.130391 0.42997 -0.928804 -0.153891 0.137701 1.51256 -0.0607388 0.43673 -0.0335294 0.251121 5.48281 -0.0831679 1.55786 -0.070271 0.863107 -17.5709 -1.00969 -5.75648 -0.710534 -3.24478 -35.1096 2.428 -11.7911 1.6372 -7.03055 10.8366 -0.609187 2.87759 -0.231092 1.42979 19.3594 -0.511221 5.89053 -0.158911 -0.272548 -0.168475 1.56646 175.582 -1.75438 52.7642 -0.63546 -1.46718 -0.618508 13.6538 536.183 21.2678 177.276 7.6858 15.468 7.52454 58.2267 -993.511 41.3588 -333.193 12.7927 27.1925 13.391 -112.518 220.746 1093.68 0.338223 -1.7076 -2.79607 1.67916 4.98374 2.24796 5.88819 0.661697 2.18063 0.938228 1.64735 -71.2523 0.244435 -22.8976 0.208054 -13.7098 119.256 -2.37354 39.7259 -2.07408 24.0724 66.0722 4.16614 27.8347 1.42971 20.6019 -339.634 -0.768868 -110.173 -0.761927 -65.1565 76.78 5.85723 27.5572 2.35356 8.29444 2.34814 10.5625 -2231.24 4.23056 -726.581 0.606943 3.55599 0.833109 -230.943 -3813.3 40.937 -1271.53 14.1518 32.7176 12.2354 -423.972 1948.7 102.655 769.058 44.9738 43.693 40.1641 338.86 889.649 -2804.53 0.331394 -1.65342 -2.72425 1.63812 4.83381 2.18868 5.74625 0.643264 2.12728 0.912082 1.60593 -69.1242 0.237746 -22.212 0.202368 -13.2992 116.054 -2.30602 38.6596 -2.01475 23.4262 64.3394 4.05322 27.0953 1.39249 20.0497 -329.769 -0.747066 -106.969 -0.74008 -63.26 74.8293 5.69405 26.8525 2.28795 8.06328 2.2827 10.2894 -2165.99 4.11535 -705.308 0.59102 3.45935 0.810849 -224.165 -3709.45 39.7682 -1236.91 13.7481 31.7748 11.8855 -412.428 1896.44 99.8544 748.31 43.7427 42.5248 39.0664 329.646 866.468 -2715.98 -0.244425 -0.0458626 -1.54236 -0.741441 0.561493 1.25997 -4.34432 -0.0188494 -1.50637 0.0708879 -0.945892 -1.9691 0.0399403 -0.97477 0.206382 -0.632158 58.1163 -0.727926 19.0174 -0.331628 10.2747 -28.2311 2.03329 -8.42187 2.38467 -4.39988 -39.379 0.571844 -12.6274 0.29432 -7.78793 -57.9127 -0.191993 -19.8552 -0.0807489 0.531447 -0.0335555 -6.94925 -63.4355 0.855864 -27.9988 0.279649 4.40026 0.348184 -13.7774 -1642.35 12.2561 -542.458 4.12239 3.28757 4.30037 -176.749 -806.217 35.3599 -250.334 12.4327 42.6665 11.3764 -71.3316 -686.241 -2160.17 -0.237615 -0.0444741 -1.49981 -0.720828 0.545768 1.22518 -4.22372 -0.0183275 -1.46456 0.0689296 -0.919641 -1.91207 0.0388359 -0.946949 0.200678 -0.614156 56.5109 -0.707787 18.492 -0.322445 9.99092 -27.4483 1.97708 -8.18826 2.31873 -4.27778 -38.283 0.556038 -12.2759 0.2862 -7.57115 -56.307 -0.186678 -19.3048 -0.0785138 0.516768 -0.0326258 -6.75661 -61.6256 0.832199 -27.2059 0.271916 4.27865 0.338556 -13.3902 -1596.97 11.917 -527.467 4.00834 3.19644 4.1814 -171.864 -783.88 34.3824 -243.397 12.089 41.4869 11.0619 -69.3544 -667.226 -2100.22 -0.0691861 -0.0452784 -0.598066 -0.504436 0.584463 0.669707 -1.21702 -0.425213 -0.363582 -0.0344739 -0.210185 -1.85144 0.00791659 -0.646992 0.303681 -0.384785 24.6593 -3.00217 8.32521 -0.747038 5.37083 -19.3039 9.3099 -6.54162 3.19789 -3.50807 -38.6192 13.4747 -12.9436 8.11931 -7.64048 -16.1292 -3.79258 -5.01831 -1.23432 -0.345646 -1.26069 -1.43141 -57.7212 0.154912 -19.8833 -0.0304168 6.34454 -0.0762925 -7.0537 -761.632 60.1802 -256.391 19.0914 13.5754 19.9621 -87.0226 -554.789 172.383 -188.073 61.4072 56.5908 56.9092 -65.361 -190.225 -676.216 -0.0654143 -0.0396326 -0.585813 -0.486447 0.561331 0.653589 -1.16689 -0.413353 -0.34799 -0.0333952 -0.200991 -1.7081 0.00775096 -0.598303 0.295371 -0.355609 24.065 -2.91846 8.12432 -0.72572 5.24022 -18.6922 9.05459 -6.3343 3.11129 -3.39484 -37.3195 13.103 -12.508 7.89554 -7.38242 -15.5369 -3.6868 -4.83042 -1.19987 -0.334975 -1.22551 -1.3752 -54.193 0.151745 -18.6877 -0.0292118 6.17093 -0.0738105 -6.64216 -742.362 58.5018 -249.901 18.5589 13.1865 19.4054 -84.8177 -537.946 167.657 -182.363 59.7244 55.0612 55.3507 -63.3778 -183.668 -650.268 0.641561 -1.31751 -0.357043 0.59814 1.37461 2.15815 11.052 0.611824 4.07677 0.699229 2.7779 -54.8609 1.41289 -18.0057 0.951949 -10.5894 15.6788 -2.46776 4.74356 -1.82393 2.56066 22.9255 5.00152 9.35735 4.10321 6.61447 -91.8949 2.26225 -29.505 1.46864 -18.0364 142.725 5.49603 51.1189 2.16005 6.31253 2.19098 19.483 -1714.27 28.9145 -565.835 9.04514 19.2585 9.31451 -184.983 -515.261 52.6945 -161.572 15.9602 38.7545 15.955 -46.988 658.27 102.571 253.112 45.5828 83.2138 42.3988 107.96 1638.16 737.843 0.625511 -1.27648 -0.35169 0.585502 1.32935 2.10071 10.76 0.594874 3.96856 0.679868 2.70378 -53.2435 1.37366 -17.4743 0.925552 -10.2765 15.3428 -2.39833 4.64522 -1.7725 2.50982 22.3642 4.86475 9.12282 3.99068 6.44644 -89.1033 2.1996 -28.6056 1.42815 -17.4873 138.887 5.34374 49.7414 2.10019 6.13771 2.13026 18.9562 -1664.67 28.1116 -549.458 8.79401 18.7245 9.0559 -179.624 -503.118 51.2115 -157.813 15.5107 37.6613 15.5057 -45.9293 641.419 99.7628 246.564 44.3319 80.9298 41.2357 105.124 1593.73 724.047 0.00211266 0.00188175 0.0155684 -0.0318276 0.00979171 -0.00552438 0.035071 0.000132105 0.00737231 0.0308315 0.0100166 0.08185 -0.124522 0.017979 -0.010434 0.0417739 -0.687929 -0.198438 -0.242027 -0.663754 -0.139094 -1.14834 -1.3852 -0.339924 -0.387286 -0.0997644 -0.685346 -0.682428 -0.178543 -0.222405 -0.0903764 0.43536 0.00112713 0.10949 0.00171846 0.255162 0.00258843 0.0128392 2.64731 -2.6735 0.682759 -0.890694 -0.223017 -0.875119 0.0938811 22.8229 4.41038 7.89185 1.46359 14.7165 1.4541 2.82275 -31.0872 -25.1519 -9.59763 -8.37083 -7.13818 -8.52991 -2.72527 4.80039 21.8285 0.00209135 0.00192579 0.0150407 -0.0308701 0.00936503 -0.00531709 0.0344097 0.00012854 0.00727096 0.0299828 0.00980196 0.0816537 -0.121091 0.0181701 -0.0101442 0.0410356 -0.66679 -0.192965 -0.234629 -0.645459 -0.134823 -1.11524 -1.34701 -0.330072 -0.376596 -0.0967214 -0.660951 -0.663619 -0.171781 -0.21626 -0.0867752 0.425885 0.00109669 0.107314 0.00167132 0.248139 0.00251734 0.0127663 2.61858 -2.59983 0.678687 -0.866153 -0.216823 -0.851007 0.0962106 22.1457 4.28875 7.65828 1.42323 14.3108 1.414 2.73959 -30.2045 -24.4586 -9.32443 -8.14008 -6.94115 -8.29479 -2.64724 4.68896 21.3677 -0.0902012 -0.125971 -0.47698 0.996609 0.256389 -0.22241 -1.65637 0.0759261 -0.544324 0.070099 -0.340706 -5.50346 0.014143 -1.98895 0.0489315 -1.2404 17.9808 1.12737 5.99483 0.709088 3.0466 37.9788 -2.73598 12.0698 -1.81006 7.72508 -17.9371 -0.292379 -5.61413 0.348841 -3.3273 -22.5437 0.663134 -7.46544 0.22882 0.597317 0.20639 -2.43949 -176.778 0.25241 -62.2151 0.0764146 0.981165 0.0876093 -22.8962 -510.78 -22.5402 -171.046 -8.39604 -14.6754 -7.89681 -57.2779 1087.95 -46.0136 352.668 -13.4809 -30.0163 -14.1797 110.266 -271.939 -1205.92 -0.0940474 -0.13739 -0.450487 0.955682 0.273311 -0.22355 -1.66781 0.0736673 -0.548514 0.0679014 -0.342959 -5.66748 0.0135027 -2.03943 0.0472836 -1.26951 17.2316 1.09456 5.74392 0.687708 2.90931 36.6741 -2.66495 11.6503 -1.76337 7.45871 -18.2621 -0.284421 -5.73275 0.337967 -3.39982 -22.4372 0.643358 -7.43273 0.222016 0.578459 0.200184 -2.43092 -178.599 0.240142 -62.7329 0.072501 0.947778 0.0833897 -23.0103 -491.882 -21.886 -164.703 -8.15346 -14.236 -7.66799 -55.1422 1053.02 -44.8293 341.283 -13.1394 -29.2503 -13.818 106.66 -269.086 -1198.35 -0.0131225 -0.022407 -0.0224927 0.230339 -0.0318259 -0.216203 -0.23401 -0.0588121 -0.0761742 -0.0791029 -0.0429497 -0.963773 -0.0191453 -0.349706 -0.237458 -0.215833 0.895437 0.499701 0.24798 0.42453 0.0973992 9.44253 0.783164 3.05057 0.150284 1.98866 2.02404 -1.81603 1.02234 -0.854648 0.695149 -3.09627 -0.521634 -1.0175 -0.170264 -0.702476 -0.177386 -0.327811 -30.6247 -0.402647 -10.8172 -0.127141 -5.00309 -0.158829 -3.99587 -27.1305 -10.2375 -8.02348 -3.41008 -8.70957 -3.69543 -1.97007 290.735 17.6905 95.4012 6.85292 4.4177 5.92955 30.8024 -36.3192 -179.323 -0.0135898 -0.0237825 -0.0199132 0.221868 -0.0278118 -0.211029 -0.234752 -0.0571898 -0.0764835 -0.076927 -0.0432295 -0.97878 -0.0186046 -0.353948 -0.230788 -0.218228 0.830573 0.48528 0.227752 0.412224 0.0865944 9.13542 0.760367 2.95074 0.145484 1.92402 1.86528 -1.76482 0.959147 -0.830755 0.654736 -3.07331 -0.507241 -1.01035 -0.165571 -0.683147 -0.172495 -0.325809 -30.6476 -0.391275 -10.8085 -0.12355 -4.86256 -0.154343 -3.98257 -25.5587 -9.94205 -7.52769 -3.31158 -8.45715 -3.58896 -1.82424 281.692 17.1769 92.4255 6.65401 4.28149 5.75703 29.8358 -35.8591 -177.508 0.127037 0.120559 0.808312 -0.454624 -0.158724 -0.434144 2.15744 -0.0575972 0.660746 0.00542259 0.375611 5.28941 -0.0480496 1.47105 0.0775224 0.757071 -34.1207 -1.44239 -11.4088 -0.536122 -6.53877 -15.5244 0.663595 -5.26445 0.889632 -3.14239 11.6919 -0.33614 4.65159 0.117551 2.84385 27.3748 -0.480351 8.6409 -0.154861 0.0623166 -0.162102 2.55253 172.272 -1.02211 51.1464 -0.357805 1.71088 -0.336237 12.7894 1081.86 31.6308 361.566 10.6922 13.2716 10.3925 121.011 -398.458 10.0751 -134.681 4.03807 13.9766 3.2047 -46.2578 308.459 1389.66 0.126468 0.124644 0.779208 -0.436474 -0.166716 -0.418049 2.12324 -0.0560206 0.650952 0.00531944 0.370345 5.30491 -0.046704 1.48422 0.0755207 0.768512 -33.0438 -1.40283 -11.0488 -0.520777 -6.3308 -15.0039 0.646585 -5.08825 0.866476 -3.0369 11.8191 -0.326772 4.6739 0.114979 2.85631 26.8378 -0.467201 8.47522 -0.15062 0.0609976 -0.157662 2.50632 171.035 -0.993468 50.9061 -0.347793 1.66666 -0.3268 12.826 1049.33 30.7636 350.692 10.399 12.8947 10.1075 117.372 -385.949 9.81878 -130.457 3.93448 13.6141 3.1233 -44.81 301.829 1363.32 -27 0.0227173 0.0123021 0.176888 -0.201702 0.161846 -0.149375 0.405646 -0.04407 0.121255 -0.151383 0.0403656 0.54813 0.034811 0.171711 -0.422301 0.0292489 -6.62688 0.340444 -2.24842 0.69741 -1.29282 -7.75787 1.88268 -2.35666 0.821123 -1.60286 -11.6214 0.613262 -3.20604 0.000191688 -1.91241 5.40719 -0.385526 1.68033 -0.122347 -1.33605 -0.133952 0.47826 17.9378 0.754656 5.74441 0.272215 -9.11543 0.249216 1.74488 186.438 -5.8154 62.9822 -2.35931 -12.4646 -2.19143 21.5164 -224.044 35.613 -70.5631 12.3724 14.9685 12.1709 -20.929 63.9941 233.609 0.0227183 0.0134925 0.170676 -0.19477 0.154825 -0.144544 0.400018 -0.0428376 0.11977 -0.147186 0.0403802 0.566043 0.0338656 0.178 -0.410618 0.035083 -6.41902 0.331278 -2.178 0.678412 -1.25205 -7.51745 1.83095 -2.28275 0.798759 -1.55325 -11.2086 0.596459 -3.08672 0.000352674 -1.84106 5.30732 -0.374743 1.65045 -0.118922 -1.29901 -0.130207 0.470592 18.1564 0.73416 5.82404 0.264816 -8.86325 0.242452 1.77632 180.824 -5.65922 61.0871 -2.2957 -12.1253 -2.13241 20.8698 -217.354 34.6345 -68.4447 12.0323 14.5611 11.8365 -20.293 62.6655 229.758 -0.104399 -0.0773764 -0.667971 0.195897 -0.374359 0.736372 -1.86794 0.107264 -0.566189 0.0157784 -0.316901 -3.28961 0.0756583 -1.0082 -0.19258 -0.508197 26.7367 0.426626 9.11548 0.260346 5.19625 7.41858 -1.62857 2.04572 -0.431675 1.18865 25.0756 -1.21519 7.60782 -0.65217 4.58647 -25.0053 0.911616 -7.85575 0.328089 0.0769407 0.310105 -2.30608 -104.081 1.55662 -32.8631 0.589392 -4.08612 0.541467 -9.79515 -803.33 -11.2294 -272.015 -3.46671 -7.55292 -3.48203 -93.4675 211.291 -29.1774 62.598 -8.93453 -6.88288 -8.82546 15.2333 -297.361 -1089.09 -0.103013 -0.07879 -0.64605 0.187243 -0.358281 0.714052 -1.82959 0.104217 -0.555011 0.0152382 -0.31086 -3.27317 0.0734891 -1.00523 -0.187324 -0.509144 25.9272 0.414113 8.83995 0.252532 5.03824 7.15158 -1.58497 1.96831 -0.420859 1.14288 24.1887 -1.18213 7.33283 -0.634524 4.42077 -24.4318 0.885695 -7.67821 0.318768 0.0738922 0.301273 -2.25579 -102.766 1.51196 -32.4767 0.572547 -3.97457 0.525956 -9.69925 -779.687 -10.9043 -264.015 -3.36599 -7.33154 -3.38096 -90.7229 204.267 -28.3978 60.469 -8.69733 -6.71396 -8.59119 14.6765 -290.183 -1064.83 0.00620939 0.0158792 -0.0238737 -0.148095 0.832191 -0.392829 0.118521 0.0132009 0.0326223 0.000190868 0.00111565 0.717899 0.0517293 0.204343 -0.0391817 0.0571444 0.867926 -0.224734 0.298339 -0.143913 0.43632 -5.6657 -0.462784 -1.80881 0.377782 -1.0951 -59.9652 0.286219 -19.9584 0.117408 -12.0024 1.64018 0.122435 0.484424 0.0427079 0.00376212 0.0380916 0.119439 23.5872 1.11874 7.10971 0.370075 -0.841014 0.363465 1.86687 -23.2597 3.84434 -7.91947 1.18355 2.46424 1.4041 -2.73722 -163.06 -9.46321 -52.8785 -2.66337 6.62366 -3.00832 -16.6316 20.0119 117.034 0.00729627 0.0184318 -0.025674 -0.141395 0.80449 -0.380795 0.126692 0.0128932 0.0355378 0.000226681 0.00339166 0.762737 0.0503384 0.220256 -0.0380776 0.0685089 0.887678 -0.217846 0.304711 -0.139515 0.433399 -5.46 -0.449619 -1.74236 0.368074 -1.05492 -58.1487 0.278935 -19.3536 0.114546 -11.6387 1.69896 0.11957 0.505755 0.0416963 0.00403186 0.0372108 0.127721 24.3337 1.08865 7.37935 0.360122 -0.81731 0.353698 1.97065 -23.3946 3.72606 -7.96049 1.14665 2.38867 1.36126 -2.74864 -157.629 -9.19466 -51.1072 -2.58711 6.45445 -2.92272 -16.0676 20.4058 119.15 -0.19016 0.0606 -0.86936 -0.700819 -0.949742 1.17965 -3.16599 0.0209641 -1.08026 -0.119407 -0.716058 2.66721 0.0614183 0.788701 -0.162851 0.363816 37.7988 -0.832543 12.2667 -1.12815 6.84904 -25.3707 -1.62929 -9.19953 -1.30459 -5.69306 65.4589 -0.122547 22.1529 0.262802 13.566 -39.6133 0.167867 -13.4188 0.0518886 -1.03816 0.0587067 -4.60767 86.6239 1.323 26.7297 0.415916 -3.46139 0.456115 7.46797 -1231.17 17.1126 -403.624 6.28471 23.1608 5.49246 -130.057 -689.665 -31.2402 -244.134 -12.2001 -25.2622 -11.1837 -90.0519 -440.798 -1270.4 -0.182639 0.0647858 -0.851302 -0.676547 -0.932922 1.15034 -3.05967 0.0203963 -1.04412 -0.116055 -0.69248 2.71946 0.0597404 0.808934 -0.158202 0.379035 36.8848 -0.809283 11.9714 -1.09662 6.68609 -24.5813 -1.58369 -8.91563 -1.26798 -5.51756 63.9758 -0.118898 21.65 0.256101 13.2573 -38.3621 0.163324 -12.9958 0.0504857 -1.00903 0.0571149 -4.46289 86.9374 1.28686 26.8943 0.404558 -3.36255 0.443653 7.5633 -1200 16.6342 -393.425 6.1091 22.513 5.33884 -126.783 -669.019 -30.3666 -236.853 -11.8593 -24.5541 -10.8712 -87.3822 -427.316 -1226.59 -0.00960419 -0.0154347 -0.0224401 0.191216 -0.0389484 -0.166084 -0.167755 0.0242572 -0.054469 0.0391201 -0.0321202 -0.693767 0.0336541 -0.213877 0.104353 -0.12512 0.907816 -0.385436 0.371453 -0.772438 0.215523 6.88367 -0.819098 2.3191 -0.569101 1.40586 2.68192 0.963358 1.04329 -1.39007 0.687348 -2.15909 0.206035 -0.707767 0.0682479 0.331284 0.0686464 -0.228182 -22.7463 0.725147 -7.20977 0.247442 2.24446 0.248991 -2.15963 -28.0636 7.97731 -10.8052 2.93268 16.022 2.6392 -4.52727 186.208 -13.8528 62.5691 -4.96414 -9.60727 -4.74627 21.1674 -24.5942 -130.264 -0.0103499 -0.0175702 -0.0193551 0.183825 -0.0336792 -0.162903 -0.171736 0.0235876 -0.0558407 0.0380286 -0.0329685 -0.729919 0.0327253 -0.226422 0.101444 -0.132756 0.831522 -0.375095 0.344031 -0.751518 0.199172 6.65604 -0.797195 2.24251 -0.553894 1.35947 2.45963 0.936417 0.964983 -1.35239 0.638535 -2.17287 0.200348 -0.712726 0.0663639 0.322041 0.0667514 -0.230074 -23.3124 0.705135 -7.40906 0.240613 2.18189 0.242118 -2.233 -26.2243 7.76332 -10.1502 2.85384 15.5881 2.56841 -4.28215 180.399 -13.4831 60.6183 -4.83153 -9.35104 -4.61954 20.5081 -24.5405 -130.683 0.0956139 0.130631 0.534305 -1.0082 -0.536719 0.30346 1.73106 -0.0758351 0.531969 -0.0875117 0.30305 5.81879 -0.0859318 1.82964 -0.261671 1.08408 -19.8322 -1.32133 -6.87916 -0.801016 -3.83732 -37.8397 1.15855 -12.579 0.112484 -7.66676 38.9538 -1.28386 12.2004 -1.89598 6.63927 23.221 -0.647408 7.35225 -0.199322 -0.751846 -0.200773 2.19831 190.248 -1.8273 61.0738 -0.597689 -5.59572 -0.578786 18.8655 554.638 26.7287 190.276 8.21637 16.5325 9.03365 67.2335 -1067.76 18.7538 -355.539 6.71985 -2.18821 7.03397 -118.169 276.054 1279.76 0.0998904 0.143794 0.505112 -0.965873 -0.549788 0.302943 1.74486 -0.0735419 0.537906 -0.0849027 0.307186 6.02025 -0.0834239 1.89998 -0.254209 1.12692 -19.0161 -1.28202 -6.59918 -0.776703 -3.67615 -36.5244 1.12909 -12.1414 0.112735 -7.40046 38.8798 -1.24811 12.198 -1.84249 6.6573 23.1285 -0.627757 7.33295 -0.193218 -0.72937 -0.194624 2.19939 192.815 -1.77393 61.9973 -0.58019 -5.4361 -0.561822 19.2167 534.331 25.9382 183.348 7.97282 16.0352 8.76677 64.8126 -1033.23 18.2833 -344.036 6.55009 -2.06514 6.85564 -114.342 273.319 1273.15 -0.00290875 -0.00936429 0.053306 0.102283 -0.925089 0.443575 -0.0556769 0.0260273 -0.0121479 0.0363706 0.000179765 -0.433565 0.0787535 -0.098486 0.13352 -0.0208537 -2.05885 -0.711415 -0.64141 -0.666311 -0.419565 3.63452 0.0788413 1.20009 0.0544972 0.734048 67.7479 -1.71046 22.5733 -0.718845 13.9559 -0.753932 0.228095 -0.195229 0.0800486 0.31862 0.0730473 -0.0276662 -14.394 1.70522 -3.80278 0.592789 2.88737 0.541589 -0.59232 59.2213 13.7173 18.9178 4.65316 12.8266 4.58278 5.80872 97.1945 1.57398 32.2188 0.447045 1.17285 0.562062 10.5784 -8.9512 -61.7704 -0.00385209 -0.0116312 0.0540842 0.0974343 -0.895754 0.430262 -0.0631507 0.0253005 -0.0148217 0.0353509 -0.00164304 -0.476443 0.0766031 -0.114053 0.129834 -0.0312571 -2.04553 -0.692397 -0.63826 -0.648454 -0.416939 3.49893 0.076514 1.15518 0.052791 0.706688 65.7556 -1.66503 21.9094 -0.700026 13.5463 -0.81244 0.221725 -0.216329 0.0778154 0.309686 0.0710043 -0.0357642 -15.1878 1.65866 -4.09492 0.576606 2.80764 0.526796 -0.708388 58.4281 13.3505 18.6771 4.52876 12.4828 4.46024 5.74291 93.898 1.52792 31.1243 0.433817 1.13697 0.545681 10.2176 -9.40233 -64.3151 0.0987829 0.136168 0.559218 -1.03086 -0.816374 0.422276 1.71427 -0.084146 0.586706 -0.0872723 0.357945 5.99167 -0.144048 2.12888 -0.223169 1.3114 -22.5866 -0.924788 -7.828 -0.377812 -4.41787 -38.7568 -0.536699 -13.0386 -0.207511 -8.21007 59.8165 0.0788796 19.2943 -0.948337 11.5832 22.1297 -0.710321 7.52569 -0.22044 -0.730775 -0.232576 2.59353 194.806 -3.05933 67.8151 -1.00929 -4.75073 -1.01533 24.4779 686.559 19.7529 235.672 7.48518 8.99644 6.92885 83.0812 -1094.74 -14.9489 -367.57 -5.55265 -7.93426 -4.95807 -124.322 253.418 1243.58 0.100834 0.144435 0.532238 -0.991536 -0.814017 0.416909 1.70765 -0.0817385 0.584173 -0.0847425 0.356341 6.08417 -0.139872 2.15623 -0.216742 1.32704 -21.7256 -0.898001 -7.53189 -0.36593 -4.24738 -37.4766 -0.519087 -12.6083 -0.199524 -7.94082 58.8912 0.0771093 19.0045 -0.920528 11.4101 21.8656 -0.68999 7.43434 -0.214119 -0.709573 -0.225909 2.56129 194.959 -2.97059 67.7897 -0.979946 -4.61387 -0.985837 24.4198 662.719 19.1818 227.52 7.26923 8.71822 6.7288 80.2275 -1060.45 -14.4821 -356.063 -5.38114 -7.67149 -4.803 -120.433 249.376 1227.97 -0.591208 1.66786 0.566395 -5.0818 -6.67637 2.18211 -10.2327 -0.765072 -3.97122 -0.748682 -2.95444 69.8875 -1.15571 22.5334 -0.784046 13.1615 -23.9061 -1.38631 -8.41593 -0.382659 -4.46931 -199.578 1.50196 -67.8896 -0.934281 -43.8514 455.83 0.481751 144.724 1.8527 84.9121 -133.172 -6.83448 -49.3808 -2.43148 -6.75235 -2.61238 -19.7943 2191.57 -23.2739 715.242 -7.5334 -15.5963 -7.46088 228.359 761.741 31.4608 263.641 17.6296 10.4342 12.923 94.4135 -5882.51 -33.0772 -2003.54 -6.56776 -65.3663 -15.2218 -696.021 -1541.56 829.144 -0.56571 1.64265 0.528597 -4.91926 -6.52449 2.1334 -9.86846 -0.743317 -3.8339 -0.72728 -2.85573 68.3792 -1.12282 22.0524 -0.761613 12.8832 -22.7691 -1.34394 -8.02404 -0.367719 -4.24968 -193.592 1.4726 -65.8526 -0.898578 -42.5396 444.261 0.469173 141.073 1.80254 82.777 -128.768 -6.64022 -47.7711 -2.36236 -6.55947 -2.53816 -19.1631 2139.57 -22.6111 698.345 -7.31879 -15.1496 -7.24831 223.013 730.445 30.5041 252.929 17.1109 10.052 12.5368 90.6546 -5709.96 -31.9011 -1944.77 -6.2877 -63.3482 -14.7038 -675.595 -1492.53 839.8 -0.157172 -0.0388455 -0.929756 -0.310235 -0.520965 1.11828 -2.79815 0.0549218 -0.841057 -0.0369738 -0.502582 -1.69512 0.0487044 -0.284676 -0.201087 -0.132727 35.0125 0.0303919 11.6938 -0.215211 6.26555 -11.8335 -1.31269 -3.62241 -0.0586436 -2.10078 36.4701 -0.298068 11.8286 -0.349662 7.20207 -37.3217 0.472316 -11.6474 0.154566 -0.392178 0.154189 -3.35258 -54.9024 1.0444 -12.2902 0.355701 -4.34871 0.323467 -0.0681079 -989.25 -1.45035 -331.2 -1.1428 2.27219 -0.589085 -110.978 -338.138 -26.3991 -106.755 -7.42373 -2.2647 -8.47788 -31.8518 -442.369 -1427.2 -0.15382 -0.0401755 -0.901932 -0.303785 -0.502631 1.08624 -2.7296 0.0533916 -0.820757 -0.0359963 -0.490476 -1.69989 0.0473521 -0.294054 -0.195607 -0.139434 34.0044 0.0294455 11.357 -0.209474 6.08399 -11.5468 -1.27689 -3.53581 -0.0574344 -2.05094 35.3237 -0.290033 11.4554 -0.340393 6.97511 -36.3681 0.459153 -11.3516 0.150257 -0.381733 0.149892 -3.26872 -54.4935 1.0154 -12.3209 0.345826 -4.23018 0.314483 -0.190231 -961.141 -1.40824 -321.788 -1.11049 2.21339 -0.572112 -107.823 -329.558 -25.6786 -104.061 -7.22166 -2.20992 -8.24662 -31.0578 -430.832 -1391.8 0.00191509 0.00163617 0.0141538 -0.0260374 0.00886519 -0.00623939 0.0341015 -0.0350807 -0.00544522 -0.118451 0.00448527 0.069617 0.25714 0.0112276 -0.191475 0.0178193 -0.581531 0.118395 -0.231261 0.400589 -0.109736 -0.997559 3.27887 -0.0822917 1.27753 0.00720395 -0.584981 -2.62539 0.195666 -1.61163 0.289408 0.453791 -0.309889 0.00279788 -0.117283 -1.0478 -0.135461 -0.0898384 2.19957 5.39019 0.482803 1.7474 -4.01259 1.75941 -0.0310197 17.9402 -2.39877 6.75813 -0.912141 -8.20118 -0.736101 2.80816 -28.6807 62.5489 -4.81917 23.772 24.2496 22.1227 1.37687 5.36287 20.5221 0.00190289 0.00168753 0.0136669 -0.0252277 0.00846679 -0.00601306 0.0335187 -0.0341072 -0.00517283 -0.115167 0.00443529 0.0697153 0.250019 0.011594 -0.18617 0.0177334 -0.563471 0.115128 -0.224202 0.389507 -0.106297 -0.968233 3.18811 -0.0794372 1.24219 0.00735811 -0.563713 -2.55264 0.191943 -1.56697 0.282415 0.444426 -0.30129 0.00379693 -0.114029 -1.01875 -0.131703 -0.0869854 2.18113 5.24091 0.483629 1.699 -3.90141 1.71068 -0.0254016 17.4031 -2.33259 6.55749 -0.886959 -7.97431 -0.715797 2.72586 -27.8538 60.8175 -4.67466 23.114 23.5787 21.5104 1.34254 5.24269 20.1126 -0.581229 1.18958 0.333239 -0.5277 -1.3704 -1.89998 -10.0134 -0.57233 -3.7847 -0.732484 -2.59924 49.5298 -1.28349 16.0381 -0.947901 9.35965 -14.6366 1.43049 -3.96317 1.29615 -2.00307 -20.23 -4.2756 -8.56895 -3.30179 -6.08311 91.614 -2.03477 29.3792 -0.977232 17.8765 -129.315 -5.1345 -47.0995 -2.05316 -6.57114 -2.08379 -18.4639 1547.64 -26.2693 506.296 -8.2193 -19.2303 -8.41257 162.392 481.041 -30.0806 140.665 -7.89175 -27.2811 -8.17378 33.5627 -580.913 -87.8748 -229.331 -38.263 -67.3282 -36.417 -101.449 -1484.26 -681.794 -0.566844 1.15214 0.328516 -0.516994 -1.32531 -1.8497 -9.75015 -0.556478 -3.68457 -0.712197 -2.53007 48.0613 -1.24786 15.5617 -0.921616 9.0811 -14.3288 1.38992 -3.8863 1.25942 -1.9676 -19.7431 -4.15901 -8.35618 -3.21155 -5.92975 88.8318 -1.97844 28.4838 -0.950409 17.3322 -125.849 -4.99227 -45.8336 -1.99627 -6.38911 -2.02604 -17.9653 1502.69 -25.5401 491.58 -7.99114 -18.6971 -8.17905 157.664 469.834 -29.227 137.482 -7.66679 -26.5072 -7.94109 32.8758 -566.204 -85.4752 -223.441 -37.2157 -65.486 -35.4202 -98.7939 -1444.1 -669.509 -0.0381349 -0.0281579 -0.331093 -0.253577 0.363424 0.348306 -0.624758 0.0830216 -0.204805 -0.113631 -0.124323 -1.17197 0.00577489 -0.386852 -0.468631 -0.24931 14.6933 1.37962 5.05059 -0.202637 3.13891 -9.12862 -8.19216 -2.71354 -6.72381 -1.58721 -25.4411 -4.35235 -7.91907 -6.7192 -4.63962 -7.72139 0.685436 -2.54623 0.220028 -0.945723 0.236234 -0.83101 -37.3459 0.122405 -12.3683 0.0382241 -10.0758 0.0967954 -4.06972 -488.165 -30.9396 -166.164 -10.5154 3.88255 -10.3675 -57.6889 -246.941 -149.047 -76.4389 -48.7884 -122.542 -47.7651 -21.6799 -84.9502 -365.508 -0.0357695 -0.023966 -0.325492 -0.243719 0.34782 0.340673 -0.59668 0.0807369 -0.195537 -0.110472 -0.118713 -1.06634 0.00562536 -0.351737 -0.455636 -0.227742 14.3664 1.34181 4.93744 -0.196767 3.06807 -8.82528 -7.96573 -2.62146 -6.53783 -1.53299 -24.5437 -4.23215 -7.63523 -6.53345 -4.4722 -7.41888 0.666574 -2.44612 0.213974 -0.919432 0.229734 -0.798107 -34.7422 0.119238 -11.5024 0.0372394 -9.79645 0.0941972 -3.78244 -476.44 -30.0915 -162.162 -10.2271 3.76922 -10.0833 -56.2918 -239.202 -144.927 -74.0202 -47.4397 -119.152 -46.4447 -20.9778 -81.8679 -350.429 0.10161 0.137564 0.610569 -1.03276 -1.13982 0.522475 1.862 -0.118045 0.601969 -0.108262 0.375613 5.99404 0.014792 1.94051 -0.104899 1.10137 -23.0536 -1.40543 -8.01479 -1.01744 -4.48024 -39.3619 2.92246 -12.4551 1.67643 -8.24232 78.3071 0.227745 25.8054 -2.30372 15.2201 25.3253 -1.04043 8.29689 -0.326171 -0.937311 -0.329881 2.63581 192.372 0.365363 62.9189 0.0959822 -2.16325 0.0907197 20.1529 655.234 28.1425 225.66 9.91892 20.8741 9.89172 80.1087 -1127.62 49.3488 -364.493 14.2436 27.2936 14.9317 -113.178 305.39 1338.24 0.105097 0.148557 0.580484 -0.990926 -1.1322 0.515283 1.86737 -0.114625 0.604433 -0.105013 0.376821 6.14231 0.0146321 1.99159 -0.101709 1.13387 -22.1662 -1.36496 -7.70874 -0.987564 -4.30376 -38.0209 2.84626 -12.0256 1.63341 -7.96205 76.9606 0.221571 25.365 -2.23891 14.9633 25.1384 -1.01025 8.24002 -0.316685 -0.909088 -0.32027 2.62141 193.716 0.360547 63.4017 0.0951261 -2.09729 0.090006 20.3374 632.384 27.3339 217.822 9.63438 20.2639 9.60793 77.347 -1091.63 48.0719 -352.794 13.8808 26.6023 14.5491 -109.495 301.581 1326.84 -0.00159752 -0.0027348 -0.00286751 0.028143 -0.00236284 -0.0266666 -0.0284814 0.0690441 -0.00742602 0.0870638 -0.0103884 -0.117583 -0.00680555 -0.0482745 0.107736 -0.0366203 0.114308 -0.882355 0.0408624 -1.38025 0.0780914 1.15375 -1.2098 0.10975 -0.646026 0.0794955 0.147919 3.79095 0.0614782 -0.667158 -0.0432758 -0.376818 0.605132 -0.10764 0.201747 0.7629 0.204429 -0.0245811 -3.73583 -0.143115 -1.43752 -0.0537724 2.26429 -0.0524207 -0.588841 -3.46497 17.9482 -1.21213 6.55136 28.0806 5.93431 -0.445062 35.5242 -24.6551 6.25474 -9.58521 -13.1077 -8.3892 -1.66015 -4.41989 -21.8442 -0.00165287 -0.00289834 -0.00255343 0.0271126 -0.00192265 -0.0260253 -0.0285583 0.0670885 -0.00751131 0.0845967 -0.0102739 -0.119325 -0.00661328 -0.0486037 0.104687 -0.0366039 0.106336 -0.85746 0.0381227 -1.34129 0.0749195 1.11631 -1.1757 0.105015 -0.627838 0.0762372 0.131563 3.68383 0.0556281 -0.648337 -0.0445431 -0.373907 0.587992 -0.107188 0.196032 0.741282 0.198638 -0.024757 -3.73676 -0.139071 -1.43251 -0.0522532 2.20021 -0.0509397 -0.584144 -3.27054 17.4418 -1.14562 6.3665 27.2879 5.76688 -0.421677 34.4212 -23.9601 6.04442 -9.315 -12.7387 -8.15275 -1.62477 -4.36288 -21.6168 0.162006 0.142226 1.14213 -0.368777 -1.34464 -0.257225 2.74428 -0.0915442 0.976044 -0.0795858 0.575957 6.20165 -0.124048 2.35563 -0.246604 1.34014 -48.2669 -1.18272 -16.1378 -0.292433 -9.31746 -12.5985 -1.31694 -3.75649 -1.12993 -2.62796 97.3006 0.699526 32.8837 -0.175775 20.2605 34.7913 -0.765368 12.126 -0.253039 -0.650964 -0.262372 4.39215 201.574 -2.66128 73.4598 -0.905125 -5.28529 -0.91707 28.6816 1530.98 26.6035 511.64 9.37332 8.92009 8.36553 171.252 -323.405 -23.6076 -100.479 -8.28034 -20.3803 -7.8219 -28.818 391.862 1726.86 0.159635 0.143538 1.10612 -0.354687 -1.31684 -0.247212 2.68696 -0.0890524 0.955294 -0.0773983 0.563802 6.1452 -0.120656 2.32906 -0.239851 1.32628 -46.8519 -1.15034 -15.6648 -0.283935 -9.04333 -12.1869 -1.28057 -3.63113 -1.09865 -2.54246 94.9759 0.680752 32.0969 -0.17058 19.7744 33.9924 -0.744534 11.8455 -0.24615 -0.633064 -0.255229 4.28927 198.523 -2.5885 72.2741 -0.880375 -5.14056 -0.89199 28.1736 1487.23 25.8755 497.02 9.11694 8.66623 8.13652 166.359 -313.439 -22.9562 -97.3521 -8.05185 -19.8166 -7.60612 -27.9006 382.458 1688.02 -28 -0.16698 -0.0733643 -1.33535 -1.2354 1.13071 1.5137 -2.94888 -0.178942 -0.967837 -0.129328 -0.583605 -3.09768 -0.0941971 -1.09301 -0.1821 -0.752453 50.1766 -2.84649 16.657 -1.82615 10.7124 -47.541 1.52828 -15.9977 -0.369069 -9.93452 -81.3193 -4.96841 -27.2129 -3.87927 -16.6121 -39.1639 -1.62387 -12.9328 -0.507685 -1.19053 -0.530535 -4.22378 -99.5819 -2.0496 -34.5138 -0.557519 -3.95961 -0.621462 -12.4054 -1413.05 49.0632 -470.457 16.6428 29.5325 16.418 -155.713 -1373.21 25.4241 -462.471 9.55983 -12.3195 10.3088 -158.131 -462.655 -1613.35 -0.159701 -0.0648353 -1.30415 -1.1955 1.08865 1.47493 -2.84381 -0.173935 -0.933211 -0.125679 -0.562698 -2.87171 -0.0915317 -1.01596 -0.176958 -0.703451 48.8977 -2.76694 16.2327 -1.77468 10.4383 -46.1171 1.48708 -15.5185 -0.35761 -9.6375 -78.6835 -4.83076 -26.3307 -3.77149 -16.0747 -37.8731 -1.57845 -12.5056 -0.493469 -1.15696 -0.515688 -4.08368 -93.7997 -1.99162 -32.5486 -0.541643 -3.84784 -0.603824 -11.7246 -1376.04 47.6906 -458.139 16.177 28.6973 15.9587 -151.639 -1333.15 24.7413 -448.98 9.30216 -11.955 10.0307 -153.519 -448.024 -1557.77 0.171113 0.127799 1.12206 -0.167642 -0.63179 -0.549497 3.05945 0.000833662 0.837729 -0.0266983 0.514661 5.42074 0.0110293 1.57254 -0.101218 0.944897 -44.925 -0.100385 -15.0529 -0.28174 -8.5325 -6.33413 0.949438 -1.97459 0.360729 -1.67912 42.6111 3.69265 14.9956 1.77144 9.28615 40.9458 0.0802305 12.0647 0.0298957 -0.133717 -0.0270885 3.00144 171.378 0.28621 52.2433 -0.0655074 -2.06171 0.0646389 14.1609 1349.94 6.5162 451.817 0.000931775 9.57169 1.4294 151.835 -180.267 16.5292 -57.7346 7.31833 5.73019 6.11621 -17.5335 486.867 1785.44 0.168361 0.128954 1.08646 -0.158741 -0.621786 -0.531752 2.99236 0.000905122 0.820469 -0.0258224 0.504015 5.36914 0.0108169 1.56191 -0.0982991 0.938546 -43.5892 -0.0967015 -14.6054 -0.273142 -8.27752 -6.07761 0.925165 -1.89254 0.35225 -1.61565 41.6821 3.59108 14.6641 1.72289 9.07943 39.9686 0.0788484 11.7833 0.0293598 -0.128801 -0.0260321 2.93624 168.7 0.280238 51.4874 -0.0630324 -2.00218 0.0634979 14.0002 1310.7 6.31745 438.686 -0.00514056 9.29052 1.38381 147.423 -173.73 16.1099 -55.6147 7.12935 5.60027 5.96044 -16.8699 474.776 1743.77 -0.00777467 -0.0142495 -0.0090989 0.124805 -0.00803297 -0.130021 -0.145946 0.0471136 -0.0492881 0.00695746 -0.0300742 -0.641953 0.0200307 -0.223829 -0.121987 -0.136232 0.304168 -0.943235 0.131073 -0.590114 0.0578313 4.77508 -0.329262 1.53756 0.218745 0.910068 0.504089 -7.85094 -0.0378974 -4.48793 -0.260078 -2.00912 0.424559 -0.675752 0.142403 0.0607002 0.139991 -0.229825 -21.0686 0.429889 -7.23666 0.12055 -2.636 0.113408 -2.55525 -7.92161 16.6666 -3.16843 5.73477 10.4272 5.80062 -1.38561 137.431 -5.84643 44.8189 -2.36729 4.73934 -2.20554 14.2442 -24.4503 -123.08 -0.00860271 -0.0163329 -0.00682066 0.119198 -0.0036793 -0.127562 -0.151407 0.0457847 -0.0510942 0.00673365 -0.0311632 -0.67778 0.0194671 -0.235513 -0.118688 -0.143215 0.259905 -0.918123 0.11548 -0.574401 0.0488142 4.60247 -0.320723 1.48145 0.21228 0.876712 0.341148 -7.63715 -0.08669 -4.36576 -0.28295 -2.04002 0.41258 -0.685919 0.13839 0.0587355 0.136039 -0.233109 -21.6447 0.417791 -7.42308 0.117141 -2.5647 0.110189 -2.61363 -7.06832 16.2229 -2.86909 5.58211 10.1496 5.64609 -1.27651 132.868 -5.69546 43.3241 -2.30566 4.60048 -2.14826 13.7643 -24.5614 -124.118 0.364473 -0.158896 1.82924 1.87307 -0.112849 -1.74874 6.05487 0.0386395 2.03488 0.102201 1.30206 -7.0364 -0.00367761 -2.25653 -0.214071 -1.35291 -79.6108 2.08701 -25.6562 2.45755 -14.4794 67.7798 3.04032 23.0192 1.7341 13.8647 7.22037 -1.26767 1.18161 -0.683366 -0.383481 75.7036 0.336338 25.385 0.104904 0.931827 0.0996055 8.55057 -228.973 -0.0888596 -74.4432 -0.0454315 -4.69571 -0.0281655 -23.5266 2593.9 -43.2784 846.484 -15.6267 -50.5461 -13.9436 270.532 1842.24 59.6596 623.883 21.1157 35.7332 20.8276 213.132 842.085 2288.52 0.346921 -0.173807 1.79828 1.80513 -0.0788622 -1.7111 5.82526 0.0375397 1.95785 0.0991865 1.25353 -7.25676 -0.00362871 -2.33259 -0.208686 -1.39878 -77.8382 2.02846 -25.0901 2.38841 -14.1656 65.6152 2.95429 22.2849 1.68421 13.4214 5.95992 -1.2336 0.793161 -0.666319 -0.588354 73.0929 0.326777 24.5104 0.101918 0.904496 0.0967683 8.25641 -231.56 -0.087537 -75.3607 -0.0445482 -4.57734 -0.0277748 -23.8701 2531.54 -42.0634 826.209 -15.1882 -49.1225 -13.552 264.101 1786.08 57.9747 604.874 20.5191 34.7102 20.24 206.641 814.495 2196.51 0.00337011 0.00544819 0.00783566 -0.0664014 0.0109839 0.0584772 0.0588747 0.00894026 0.020996 -0.00688285 0.0124084 0.244892 -0.0203169 0.0891732 -0.125261 0.0530452 -0.31689 -0.405772 -0.0885745 -0.333729 -0.035668 -2.39029 -0.470734 -0.831974 0.158625 -0.514046 -0.750968 -6.74141 -0.299653 -3.79998 -0.165283 0.75779 0.0761635 0.2644 0.0251396 -0.0580238 0.0236759 0.0955275 8.02925 -0.437945 2.83997 -0.148612 -2.69942 -0.163876 1.0525 9.79502 8.4582 2.91643 2.42242 6.9619 2.93234 0.750509 -64.6581 -8.82104 -22.208 -2.98024 2.63225 -2.84569 -7.80584 8.63222 45.8236 0.00363404 0.00620236 0.00674868 -0.0638223 0.00919918 0.0573584 0.0602908 0.00869615 0.021432 -0.0066877 0.0126787 0.257661 -0.0197575 0.0932288 -0.121807 0.0554984 -0.290049 -0.394549 -0.08006 -0.324467 -0.0310039 -2.31103 -0.457607 -0.804572 0.154418 -0.497183 -0.677854 -6.55618 -0.273888 -3.6955 -0.150171 0.762783 0.0740839 0.265754 0.0244532 -0.0563781 0.0230297 0.0957853 8.22923 -0.425886 2.90228 -0.14452 -2.62498 -0.159364 1.07045 9.14865 8.22426 2.7098 2.35533 6.76871 2.85127 0.687232 -62.6367 -8.57519 -21.516 -2.89714 2.56264 -2.76631 -7.56396 8.61469 45.9762 0.0858509 0.11811 0.457772 -0.94401 -0.0809967 0.0834951 1.55546 -0.0471497 0.437421 -0.0417216 0.230656 5.26669 -0.0379514 1.49475 -0.0911638 0.762549 -16.9807 -0.949069 -6.09145 -0.686625 -3.38979 -35.4306 2.41425 -11.8101 1.07369 -7.14335 6.27457 -1.04259 0.761383 -1.02282 -0.450764 20.8704 -0.3951 6.24733 -0.117049 -0.34742 -0.120031 1.61198 172.256 -0.794809 51.8196 -0.270712 -1.92235 -0.232634 13.5519 474.79 19.4782 166.647 6.07602 14.1691 6.74496 61.1172 -999.782 42.6004 -333.506 14.0382 16.1905 14.405 -111.234 248.14 1153.48 0.0899467 0.130527 0.431625 -0.904396 -0.104778 0.088513 1.5701 -0.0456583 0.444619 -0.040384 0.23597 5.45982 -0.0367714 1.56645 -0.0884048 0.809506 -16.2606 -0.920186 -5.83903 -0.665604 -3.24454 -34.1995 2.35014 -11.3996 1.04731 -6.89505 7.03369 -1.0135 1.05165 -0.993416 -0.250955 20.8071 -0.382503 6.2465 -0.113246 -0.336175 -0.116141 1.62517 174.811 -0.770009 52.8282 -0.262268 -1.86405 -0.225251 13.9926 457.006 18.8906 160.479 5.89244 13.7396 6.54218 58.9016 -967.46 41.4718 -322.721 13.6664 15.8045 14.0232 -107.635 245.857 1148.48 -0.00161165 -0.00472972 0.0245922 0.0514748 -0.436292 0.203541 -0.030609 -0.0144765 -0.010867 0.00213287 -0.00416945 -0.218883 -0.0432944 -0.0836519 0.059835 -0.0460327 -0.950688 0.348969 -0.358536 0.0906527 -0.269588 1.82913 -0.0462277 0.641474 -0.928647 0.392579 31.9491 2.03099 10.5648 1.55305 6.4287 -0.413515 -0.127564 -0.143815 -0.0444637 0.0181963 -0.0442257 -0.0523456 -7.26572 -0.939004 -2.65482 -0.306636 1.29358 -0.301761 -1.04634 27.3541 -6.61208 9.92985 -1.95718 -1.68905 -2.08993 3.8617 48.915 -0.742044 16.8846 -0.588914 -16.4841 -0.454471 6.02651 -4.90402 -32.3516 -0.00208048 -0.00586541 0.0250402 0.0490383 -0.42233 0.197377 -0.0342834 -0.014095 -0.0120782 0.00205802 -0.00496795 -0.240341 -0.0421293 -0.0905282 0.0581794 -0.0502848 -0.946221 0.33938 -0.355956 0.0880957 -0.266666 1.76096 -0.0450705 0.617876 -0.903595 0.378197 31.0048 1.97549 10.2524 1.51063 6.23875 -0.441888 -0.124201 -0.153149 -0.0432907 0.0175534 -0.0430589 -0.0553632 -7.6624 -0.913733 -2.78102 -0.298386 1.25778 -0.293641 -1.08423 27.0197 -6.43038 9.79712 -1.90329 -1.64136 -2.03246 3.80298 47.2572 -0.723642 16.316 -0.573512 -16.0394 -0.442731 5.82603 -5.11894 -33.5901 0.0933579 0.130144 0.501227 -1.00807 -0.429067 0.278907 1.62138 -0.0715084 0.50951 -0.0426774 0.324632 5.73308 -0.127832 1.85336 -0.0413634 1.16827 -20.2317 -1.09941 -7.15913 -0.627597 -4.23106 -37.8975 0.693053 -12.5272 0.828406 -7.67217 31.6187 -0.945881 9.37977 -0.758022 4.87676 20.9358 -0.602584 6.7305 -0.189261 -0.349464 -0.193445 2.08903 186.467 -2.71209 60.9594 -0.923508 -0.840874 -0.878352 19.6044 614.846 23.195 214.047 8.53177 13.9278 8.03692 76.7567 -1070.44 8.33614 -355.222 3.402 11.6795 2.88133 -117.33 239.776 1181.62 0.0955834 0.138638 0.475809 -0.969338 -0.437611 0.27757 1.61755 -0.0694531 0.509198 -0.041391 0.323998 5.83405 -0.124107 1.88881 -0.0400064 1.18816 -19.4352 -1.06775 -6.88129 -0.608741 -4.06556 -36.6403 0.676378 -12.1109 0.807511 -7.41773 31.4835 -0.919067 9.36775 -0.735515 4.89136 20.7067 -0.585256 6.6619 -0.183809 -0.338893 -0.187868 2.07106 186.879 -2.63302 61.1343 -0.89655 -0.813047 -0.852675 19.6853 592.984 22.5278 206.49 8.28659 13.512 7.80593 74.0769 -1036.81 8.15368 -344.053 3.32382 11.3954 2.81783 -113.634 236.129 1167.83 -0.572767 1.4069 0.950293 -1.92166 -1.80164 -1.42511 -9.958 -1.32019 -3.63784 -0.989855 -2.63805 58.7243 -1.51242 18.4732 -1.095 10.9089 -40.5452 0.265665 -12.7537 3.65382 -6.46076 -75.5784 -1.95445 -30.339 -3.22531 -18.8193 122.746 2.60492 31.9313 0.7269 17.4031 -129.791 -11.6528 -46.1503 -4.44054 -8.84194 -4.35363 -17.3923 1839.13 -30.8634 590.577 -9.67311 -22.2166 -9.70505 182.083 1296.62 -2.38002 416.314 -2.00359 -73.9671 1.41165 128.046 -2228.72 -62.1576 -850.094 -46.3776 -81.2228 -41.2372 -363.124 -1503.55 86.5198 -0.558159 1.36406 0.927195 -1.87109 -1.74556 -1.38718 -9.69157 -1.28327 -3.54014 -0.962204 -2.56673 57.0078 -1.47015 17.9318 -1.06441 10.5889 -39.4847 0.257657 -12.4215 3.55082 -6.29496 -73.5255 -1.90175 -29.5111 -3.13652 -18.3057 119.117 2.53183 30.9727 0.706267 16.8768 -126.264 -11.3269 -44.8942 -4.31635 -8.59493 -4.23188 -16.9175 1786.12 -30.0009 573.536 -9.4028 -21.596 -9.43385 176.816 1261.9 -2.30125 405.189 -1.94347 -71.8813 1.37601 124.639 -2167.55 -60.4569 -826.715 -45.0942 -78.9782 -40.097 -353.104 -1462.38 78.6699 -0.206672 -0.0518944 -1.23536 -0.477061 -0.0852781 1.15602 -3.67853 -0.0394703 -1.21798 -0.0300149 -0.744972 -2.259 -0.0261956 -0.695279 -0.0441624 -0.454801 46.5252 -0.598079 14.7783 -0.417286 7.81429 -18.1884 0.47094 -5.19805 0.897261 -2.77181 5.90285 -0.81324 1.25581 -0.788928 0.566832 -49.0605 -0.371535 -16.3088 -0.148964 -0.350318 -0.100641 -5.41794 -73.1069 -0.565192 -23.1451 -0.182094 -0.987263 -0.156855 -7.01596 -1314.57 10.1011 -425.787 2.80301 5.49295 3.13256 -132.903 -519.644 6.80414 -157.019 1.21733 15.3187 1.67337 -41.7503 -581.484 -1878.26 -0.202074 -0.053162 -1.19883 -0.466262 -0.078507 1.12279 -3.58673 -0.0383912 -1.18762 -0.0292355 -0.726384 -2.25458 -0.0254769 -0.695441 -0.0430321 -0.453887 45.1937 -0.581656 14.3545 -0.405986 7.58887 -17.7309 0.457346 -5.06955 0.871981 -2.70443 5.58485 -0.790982 1.16931 -0.76756 0.519936 -47.7919 -0.361371 -15.8873 -0.144883 -0.34108 -0.0978937 -5.27806 -72.3321 -0.549685 -22.9215 -0.1771 -0.961915 -0.152559 -6.96131 -1277.37 9.824 -413.728 2.72627 5.34557 3.04668 -129.131 -506.14 6.60512 -152.967 1.18 14.8862 1.62346 -40.6934 -566.187 -1830.89 0.021349 0.0182674 0.160033 -0.294078 0.0965886 -0.0650053 0.3804 0.0908397 0.101126 0.0181343 0.0269662 0.778594 -0.075395 0.124913 -0.295655 0.054889 -6.57404 -0.120111 -2.12389 -0.239905 -1.20449 -11.2659 -1.08711 -3.93859 -0.759297 -2.10386 -6.36949 -2.20563 -2.35945 -1.23732 -1.43971 5.06308 0.813011 1.46498 0.322153 0.173368 0.287403 0.338933 24.6138 -1.57548 5.39054 -0.479919 -6.18797 -0.483085 -0.116687 202.796 2.89647 66.3022 1.12208 5.41422 0.963695 21.2077 -323.895 -24.415 -112.117 -11.9347 -17.3165 -10.1139 -40.5245 59.8413 229.187 0.0212671 0.0189669 0.154416 -0.28483 0.0920074 -0.0625375 0.374374 0.0883465 0.0998407 0.0176661 0.0271452 0.782298 -0.073292 0.129899 -0.287439 0.0584518 -6.36759 -0.116631 -2.05692 -0.233088 -1.16615 -10.9327 -1.0563 -3.82233 -0.737726 -2.04117 -6.12991 -2.14412 -2.27294 -1.20274 -1.38709 4.96279 0.790695 1.43783 0.3133 0.168867 0.279517 0.334093 24.4617 -1.53153 5.41826 -0.466527 -6.01599 -0.469603 -0.0541164 196.678 2.81309 64.2981 1.08998 5.26071 0.935953 20.564 -314.518 -23.7254 -108.874 -11.5992 -16.8265 -9.82888 -39.3546 58.5375 224.82 -0.743719 1.53846 0.394944 -0.743372 -1.29149 -2.61476 -12.81 -0.961061 -4.95131 -0.915533 -3.3364 64.0727 -1.64989 20.664 -1.11491 12.0888 -17.3339 0.892838 -5.21732 0.88446 -2.4184 -28.4795 -6.18711 -11.4522 -4.67339 -8.25068 86.3402 -3.27368 26.7877 -2.15389 16.2974 -165.42 -8.53853 -61.1933 -3.42016 -8.22105 -3.39918 -24.6337 2002.23 -33.7644 653.279 -10.4518 -22.5571 -10.8011 208.407 569.551 -18.0891 178.004 -5.09349 -18.0719 -4.87531 51.8626 -817.626 -126.917 -311.1 -57.0783 -95.2615 -52.2648 -131.009 -1898.6 -818.45 -0.724689 1.49162 0.388187 -0.726386 -1.24908 -2.54441 -12.4679 -0.934387 -4.81836 -0.890146 -3.24649 62.2059 -1.60406 20.061 -1.08397 11.7356 -16.9442 0.867287 -5.10322 0.859223 -2.36996 -27.7578 -6.01717 -11.1574 -4.54487 -8.03589 83.7211 -3.18286 25.9699 -2.09429 15.8003 -160.94 -8.30153 -59.532 -3.32521 -7.99305 -3.30482 -23.9623 1944.76 -32.8265 634.517 -10.1615 -21.9312 -10.5011 202.412 555.73 -17.5703 173.731 -4.94677 -17.5553 -4.73477 50.6493 -796.228 -123.428 -302.9 -55.5062 -92.6398 -50.8259 -127.52 -1846.83 -801.896 0.0299439 0.0271108 0.226014 -0.461352 0.128519 -0.0610877 0.497063 0.0170215 0.14136 -0.019418 0.0667503 1.17886 0.028449 0.312495 -0.149233 0.129985 -9.98752 -0.213621 -3.29252 0.00557072 -1.94967 -16.6459 -0.819932 -5.33915 -0.585007 -2.93947 -8.99277 -1.94003 -3.57432 -1.35603 -2.43742 6.17029 0.141162 1.85647 0.049237 -0.155046 0.0459637 0.48558 38.1244 0.612501 10.982 0.201837 -3.18961 0.210695 2.51027 331.353 5.00448 109.681 1.57534 0.283972 1.726 36.0674 -450.632 -16.9312 -146.557 -6.09313 -12.6921 -5.93428 -46.4734 68.0348 310.651 0.0296374 0.0277111 0.218399 -0.447509 0.122773 -0.0586305 0.487653 0.0165536 0.138895 -0.0188718 0.0657727 1.17531 0.027669 0.313532 -0.145088 0.132201 -9.68163 -0.207659 -3.19156 0.00553066 -1.88979 -16.1668 -0.797052 -5.18522 -0.568599 -2.85435 -8.66754 -1.88647 -3.44995 -1.31842 -2.35465 6.0357 0.137282 1.81714 0.0478834 -0.150681 0.0447005 0.476149 37.6951 0.595707 10.8866 0.196304 -3.10103 0.204918 2.51019 321.544 4.86489 106.432 1.53137 0.273639 1.67789 34.998 -437.848 -16.4595 -142.396 -5.92349 -12.3372 -5.76907 -45.1517 66.453 304.068 -0.0842224 -0.117841 -0.436065 0.951668 0.0220318 -0.0929219 -1.54719 0.0845829 -0.52501 0.0452776 -0.290924 -5.15135 -0.0444337 -1.71355 0.03399 -1.03115 16.4333 1.14526 5.49883 0.842852 2.61784 36.2662 -4.2887 12.5363 -2.51021 7.79928 -1.90253 -0.107077 -0.36893 0.256764 -0.0634794 -21.0604 0.742655 -7.1237 0.236985 0.375702 0.2539 -2.44284 -165.499 -0.986891 -55.1031 -0.285451 0.66787 -0.344246 -18.3302 -466.769 -22.7816 -156.686 -8.07763 -17.1098 -8.14277 -52.7426 1038.89 -75.9845 356.091 -25.0971 -43.6097 -25.0834 125.242 -254.063 -1127.57 -0.087947 -0.12881 -0.411305 0.912589 0.0443345 -0.0973051 -1.55906 0.0820926 -0.528864 0.0437768 -0.294024 -5.31079 -0.0434463 -1.76686 0.0327679 -1.06316 15.7382 1.11204 5.26547 0.817863 2.49479 35.0204 -4.17463 12.1078 -2.44406 7.53328 -2.63288 -0.104228 -0.619909 0.248487 -0.218622 -20.9715 0.720751 -7.09257 0.229978 0.363067 0.246405 -2.43152 -167.329 -0.964723 -55.7161 -0.279298 0.643414 -0.336468 -18.5365 -449.302 -22.1221 -150.813 -7.84432 -16.6048 -7.90766 -50.7572 1005.54 -73.9694 344.686 -24.4337 -42.4658 -24.4196 121.248 -251.493 -1120.99 -0.00572325 -0.0161907 0.0262509 0.0273037 -0.220046 0.0914739 -0.103905 -0.0503354 -0.0291735 -0.043103 -0.011315 -0.700849 -0.00822932 -0.203518 0.0130878 -0.0969168 -1.08713 0.790078 -0.395913 0.655091 -0.293398 1.1027 -1.17768 0.403615 -1.62194 0.288114 14.3026 -0.0255946 4.49413 -0.00338371 2.5677 -1.38276 -0.444187 -0.413657 -0.165091 -0.381994 -0.149363 -0.105302 -22.3158 -0.173088 -6.81354 -0.0603566 0.268042 -0.0394251 -1.8552 33.3765 -15.993 11.8177 -5.32168 -13.2435 -5.5243 4.40674 33.7811 -24.0068 12.0562 -9.79645 -33.164 -9.12165 4.55084 -16.266 -101.436 -0.00634129 -0.017602 0.0273177 0.0247067 -0.210931 0.0880186 -0.107811 -0.0489499 -0.0306393 -0.0419402 -0.0123847 -0.720342 -0.00799701 -0.210907 0.0126808 -0.102081 -1.09322 0.767473 -0.397027 0.636292 -0.292599 1.03404 -1.14502 0.379525 -1.57663 0.272119 13.8039 -0.0249648 4.33523 -0.00352579 2.47582 -1.40372 -0.431958 -0.422063 -0.160537 -0.371684 -0.145256 -0.109082 -22.5116 -0.168202 -6.89732 -0.0586526 0.259687 -0.0383128 -1.89544 33.1824 -15.5354 11.7341 -5.16931 -12.8634 -5.36629 4.36611 32.0563 -23.3413 11.4549 -9.52456 -32.2375 -8.86855 4.33277 -16.3332 -101.595 -0.124053 -0.117657 -0.788149 0.450211 0.100468 0.45373 -2.10696 0.0580692 -0.720802 -0.0175308 -0.457109 -5.16344 0.0202825 -1.82001 -0.185536 -1.25227 33.2683 1.44547 10.7936 0.50239 5.99844 15.3736 -1.06083 5.02901 -1.1488 2.89483 -7.48159 0.518091 -3.8339 -0.127655 -2.78565 -26.7351 0.484475 -9.07659 0.160334 -0.164161 0.173062 -3.14783 -168.183 0.422626 -58.2284 0.196887 -4.04347 0.161336 -20.9531 -1054.82 -31.668 -345.544 -10.6035 -12.5097 -10.3621 -110.99 394.586 -16.8922 130.216 -5.749 -18.4282 -5.21125 42.421 -301.256 -1357.08 -0.123543 -0.121766 -0.759645 0.432224 0.109947 0.437138 -2.07395 0.05648 -0.70932 -0.0170992 -0.449598 -5.18117 0.0196896 -1.82332 -0.180607 -1.25005 32.2156 1.40583 10.4507 0.487965 5.80533 14.8579 -1.03305 4.85944 -1.11861 2.7962 -7.71961 0.503794 -3.87726 -0.124805 -2.79902 -26.2139 0.471214 -8.89859 0.155944 -0.160079 0.168326 -3.08532 -167.031 0.410238 -57.7876 0.191238 -3.93602 0.156641 -20.7657 -1023.04 -30.7999 -335.112 -10.3128 -12.1536 -10.0781 -107.625 382.195 -16.451 126.117 -5.59901 -17.945 -5.07543 41.0786 -294.809 -1331.54 -29 0.401107 -0.41789 1.18443 1.72175 1.24898 -1.07572 7.09728 0.365652 2.23963 0.322104 1.40808 -18.1402 -0.280567 -6.22257 0.0112147 -3.94342 -44.5259 3.82588 -15.287 2.37962 -8.47676 66.2645 4.53808 24.2725 4.4261 15.417 -90.2942 0.0768739 -28.0849 -0.114668 -16.2388 94.3195 3.33199 30.351 1.13133 2.96164 1.12299 9.35894 -588.632 -6.15114 -200.094 -2.16788 0.0807332 -2.07453 -69.3476 1254.1 -67.9333 427.033 -21.7592 -40.4517 -22.036 148.369 1914.1 93.0213 682.666 33.5061 92.5272 35.8767 257.783 1114.58 1877.4 0.386667 -0.414562 1.15887 1.66691 1.2282 -1.04982 6.87152 0.355474 2.16783 0.313113 1.36316 -17.8168 -0.272906 -6.10998 0.0107598 -3.8702 -43.4307 3.71905 -14.9099 2.31259 -8.27008 64.2945 4.41158 23.5549 4.30233 14.9627 -88.2958 0.0740874 -27.4751 -0.112395 -15.8902 91.4514 3.23926 29.4247 1.09985 2.879 1.09174 9.07095 -576.213 -5.98314 -195.849 -2.10866 0.0753654 -2.01789 -67.8605 1222 -66.035 416.087 -21.1505 -39.31 -21.42 144.557 1858.55 90.43 662.907 32.5735 89.9425 34.8784 250.355 1081.47 1811.65 -0.00754581 -0.00660881 -0.0557686 0.105709 -0.0320871 0.0215728 -0.13576 -0.0714632 -0.0478055 -0.145917 -0.00835338 -0.284624 0.135074 -0.153247 0.137852 -0.116288 2.22885 0.172283 0.745169 0.684127 0.403563 4.0143 2.99752 1.16302 2.29148 0.513472 2.13996 -2.85941 0.58876 -1.43876 0.39353 -1.82068 -0.640239 -0.631388 -0.215116 -1.30529 -0.239358 -0.22433 -9.04328 2.83529 -4.24318 0.849617 2.89311 0.876927 -2.21682 -66.9339 -3.6755 -22.3695 -1.13184 -13.9038 -1.12574 -7.4818 114.439 57.9657 34.9743 18.5798 44.2894 19.7157 9.45546 -21.671 -83.1009 -0.00761102 -0.00707256 -0.0536049 0.102192 -0.0301619 0.0206295 -0.134441 -0.0694943 -0.0473022 -0.141888 -0.00862115 -0.290326 0.131315 -0.153538 0.134014 -0.115797 2.15467 0.167381 0.720373 0.665046 0.389846 3.89183 2.91411 1.12701 2.22772 0.496905 2.0458 -2.78022 0.5608 -1.39894 0.375617 -1.79199 -0.622599 -0.621208 -0.20919 -1.26925 -0.232762 -0.220593 -9.07815 2.75638 -4.22093 0.825963 2.81255 0.852516 -2.18729 -64.8297 -3.57108 -21.6664 -1.09961 -13.516 -1.0937 -7.24661 111.053 56.3527 33.9329 18.0626 43.0571 19.167 9.16881 -21.2644 -81.8763 -0.22334 0.0907896 -1.03075 -0.910105 -0.954607 1.3388 -4.05319 0.163957 -1.42431 0.11697 -0.93102 3.92825 0.149174 1.3027 0.247946 0.74152 36.5291 1.72588 11.7253 1.00184 6.21917 -34.9691 -2.51517 -11.1898 -0.933331 -6.50902 68.9198 -0.59723 22.8592 -0.324898 13.8755 -55.1851 1.40386 -19.0664 0.495573 0.995734 0.466465 -6.80369 127.25 3.23227 42.2799 1.06784 5.37295 1.09583 14.002 -970.805 -36.2051 -315.867 -12.2936 -21.2533 -11.8974 -100.295 -1007.87 -51.8671 -327.352 -15.8577 -21.8765 -16.2313 -102.887 -667.922 -1562.39 -0.216846 0.0892606 -1.0034 -0.884427 -0.930145 1.30269 -3.93897 0.159499 -1.38423 0.113792 -0.904883 3.84153 0.145111 1.27398 0.241192 0.725391 35.5462 1.67902 11.41 0.974653 6.05233 -33.9987 -2.44637 -10.8791 -0.907674 -6.32814 67.0965 -0.580767 22.2545 -0.315924 13.5084 -53.6464 1.3657 -18.5352 0.482099 0.968682 0.453787 -6.61438 124.219 3.14422 41.2735 1.03874 5.22658 1.06597 13.669 -944.559 -35.2215 -307.33 -11.9597 -20.6761 -11.5742 -97.5854 -980.061 -50.4486 -318.315 -15.4238 -21.2759 -15.7873 -100.045 -649.398 -1518.07 0.00515404 0.00882896 0.0114338 -0.0930275 -0.0126122 0.0901477 0.0879931 0.0249868 0.0305919 0.0773216 0.0140892 0.392017 -0.0270881 0.130818 0.275722 0.0630766 -0.48329 -0.68629 -0.198161 -0.938551 -0.0783385 -3.36471 -1.13227 -1.18412 -1.06053 -0.652881 0.899671 0.0453767 0.127162 0.330431 -0.0685536 1.11012 0.208842 0.380747 0.0712261 0.646798 0.0683812 0.134869 12.7676 -0.581311 4.26063 -0.210812 5.92805 -0.226663 1.42766 15.5917 14.9057 6.00729 5.26891 20.3848 4.77256 2.53405 -91.4371 -20.7563 -31.7166 -7.24518 -19.4436 -6.86992 -11.4438 12.4039 68.8189 0.00546586 0.0097533 0.00993857 -0.089476 -0.0141333 0.0883029 0.0893569 0.0242997 0.0310135 0.075201 0.0144642 0.406291 -0.0263378 0.135582 0.268149 0.0663722 -0.444355 -0.667303 -0.184132 -0.912584 -0.0710055 -3.25403 -1.10091 -1.14545 -1.03116 -0.631189 0.939104 0.0441789 0.145197 0.321427 -0.0536212 1.11116 0.203099 0.380812 0.0692673 0.629059 0.0665008 0.134681 12.9543 -0.565211 4.32294 -0.204975 5.76524 -0.220389 1.44837 14.606 14.4933 5.65576 5.12314 19.8209 4.64051 2.40181 -88.5911 -20.1815 -30.7327 -7.04449 -18.9051 -6.67966 -11.091 12.3261 68.67 0.0997429 0.135092 0.567795 -1.00052 -0.682379 0.328298 1.7186 -0.0426772 0.55826 -0.040702 0.342064 5.96629 0.0379133 1.82769 0.0871457 1.04585 -23.4999 -1.0199 -8.11883 -0.709731 -4.66731 -36.0234 3.10453 -12.2177 2.08847 -7.90196 48.6822 -2.2863 15.0908 -1.34266 8.32768 22.0217 -0.359858 7.22029 -0.118454 -0.331059 -0.118377 2.32509 194.519 0.823609 61.3866 0.277092 1.93205 0.263241 18.141 732.128 22.3564 250.464 8.08843 16.1136 7.57055 87.5999 -974.506 51.1582 -328.921 15.8866 34.2155 16.2155 -112.438 250.3 1241.26 0.102019 0.144096 0.539945 -0.962419 -0.68451 0.326128 1.71408 -0.0414873 0.557176 -0.0394972 0.341267 6.07668 0.0368971 1.869 0.0849722 1.07213 -22.5996 -0.990714 -7.81039 -0.688836 -4.48735 -34.8425 3.0222 -11.8181 2.0332 -7.64634 48.0843 -2.22107 14.9232 -1.30343 8.24783 21.78 -0.349823 7.14324 -0.11515 -0.321227 -0.115075 2.30177 195.092 0.80153 61.6745 0.269669 1.88373 0.256202 18.3019 706.721 21.7179 241.808 7.8581 15.6419 7.35454 84.5949 -944.288 49.8061 -318.733 15.4687 33.3135 15.788 -108.964 246.515 1227.02 -0.00407914 -0.0115146 0.0190481 0.0129808 -0.126193 0.0504768 -0.0752587 -0.060709 -0.0297981 -0.0626668 -0.0207835 -0.512857 -0.099036 -0.191057 -0.107256 -0.122616 -0.72401 1.462 -0.224336 1.25267 -0.107037 0.476714 -1.4139 0.15354 -1.54938 0.0738892 8.99563 -0.0246423 3.18947 -0.00153464 2.03196 -1.01569 -0.540864 -0.380998 -0.172941 -0.55824 -0.185404 -0.154831 -16.7676 -2.13859 -6.02549 -0.690796 -2.31788 -0.721772 -2.29423 20.4079 -27.2451 6.49913 -8.86983 -23.3509 -9.09005 1.97929 13.3529 -26.5932 4.35316 -8.65861 -29.1297 -8.93165 1.37988 -12.1108 -76.8184 -0.00457384 -0.0126706 0.0198003 0.0113385 -0.120281 0.0484025 -0.0785849 -0.0590594 -0.0307859 -0.0609629 -0.0213078 -0.530525 -0.0963277 -0.196409 -0.104333 -0.125631 -0.727954 1.42157 -0.226167 1.21805 -0.108995 0.4394 -1.37526 0.141232 -1.5071 0.0669682 8.66089 -0.0240067 3.07258 -0.00161462 1.95851 -1.03573 -0.526167 -0.386589 -0.168244 -0.543061 -0.180365 -0.15598 -16.992 -2.0801 -6.0886 -0.671909 -2.25471 -0.702033 -2.30762 20.2926 -26.4916 6.46996 -8.62455 -22.7055 -8.83864 1.97531 12.5299 -25.8664 4.08118 -8.42201 -28.3349 -8.68755 1.29095 -12.2043 -77.2175 -0.220536 0.0423738 -1.12961 -0.827157 -0.725987 1.37576 -3.87187 0.053608 -1.38566 0.0517579 -0.928532 1.86238 0.0739498 0.416031 0.154186 0.127836 43.193 0.862055 13.9239 0.664968 7.29383 -29.5266 -2.12342 -10.3289 -1.366 -6.45156 53.3029 -0.156895 17.6215 -0.139324 10.7047 -51.0199 0.430547 -17.8584 0.166319 0.390509 0.142767 -6.51727 60.8202 1.60868 15.8458 0.529644 3.36688 0.52496 2.29857 -1238.29 -19.0163 -404.435 -6.65173 -14.653 -6.20358 -129.459 -790.81 -39.2762 -272.495 -12.7324 -26.0241 -12.9903 -96.6568 -597.702 -1672.62 -0.213608 0.043572 -1.10107 -0.802807 -0.710282 1.33968 -3.75858 0.0521751 -1.34531 0.0503869 -0.901676 1.86276 0.0719608 0.421732 0.150071 0.134582 42.062 0.838937 13.5598 0.647134 7.10431 -28.6919 -2.06569 -10.0374 -1.32877 -6.26977 52.0039 -0.15179 17.1925 -0.134932 10.4438 -49.5637 0.419055 -17.3499 0.161872 0.380205 0.138957 -6.33241 60.274 1.56541 15.7843 0.515401 3.277 0.510841 2.35927 -1205.49 -18.5056 -393.728 -6.47305 -14.2595 -6.037 -126.036 -768.762 -38.2087 -264.904 -12.3864 -25.3151 -12.6372 -93.9684 -580.859 -1623.36 -0.00363364 -0.0113281 0.0626778 0.123613 -1.09905 0.525473 -0.067092 -0.0183818 -0.0118093 0.00348114 -9.44244e-05 -0.517774 -0.130006 -0.1173 -0.0233516 -0.0270522 -2.5716 0.315429 -0.939471 -0.143365 -0.5364 4.63634 0.957232 1.74952 -0.10675 1.08538 79.9343 0.288365 26.7113 0.602007 16.6442 -0.883176 -0.158007 -0.204676 -0.0551463 0.0291227 -0.0500175 -0.00559816 -17.0375 -2.80103 -4.49361 -0.981046 -0.507065 -0.932295 -0.690231 78.577 -6.28973 27.9488 -2.29493 3.06372 -2.57144 10.3767 130.855 18.6181 47.5124 6.60776 -1.53183 6.27302 18.5052 -10.2108 -71.3267 -0.00463723 -0.013786 0.0635464 0.117736 -1.0637 0.509342 -0.0746914 -0.017883 -0.0146599 0.00336207 -0.0020183 -0.56302 -0.126417 -0.133966 -0.0227468 -0.0383041 -2.55299 0.306403 -0.931148 -0.139675 -0.532305 4.46123 0.929925 1.6854 -0.104279 1.04585 77.534 0.280223 25.9092 0.584903 16.1455 -0.939718 -0.153719 -0.226224 -0.0536478 0.028122 -0.0486637 -0.0146611 -17.8466 -2.72369 -4.7973 -0.953957 -0.493922 -0.906561 -0.814599 77.4636 -6.10967 27.5322 -2.22927 2.98454 -2.49815 10.2106 126.342 18.0873 45.8986 6.41964 -1.49864 6.0942 17.8922 -10.6218 -73.7222 0.246193 0.0500169 1.53839 0.745478 -0.568361 -1.25779 4.26234 0.23153 1.38343 0.0857783 0.799326 2.00115 0.0519929 0.624114 0.208788 0.352607 -65.6671 3.03751 -22.2176 2.15563 -13.1899 29.229 -3.8017 8.17733 -2.01826 4.68439 38.5191 0.574624 11.814 0.14072 6.61648 55.4769 2.08973 18.2188 0.738338 0.848632 0.721045 5.88125 61.7677 1.10926 19.7101 0.320756 4.38132 0.280755 6.06181 2100.32 -59.4204 707.654 -20.1844 -39.6125 -20.1872 240.958 861.041 -65.5749 258.564 -26.781 -32.7995 -25.0188 65.4735 642.216 2003.21 0.235847 0.0403198 1.50378 0.716792 -0.5389 -1.22735 4.11299 0.224919 1.33461 0.0832079 0.770776 1.77185 0.0503331 0.548733 0.202757 0.307876 -64.0086 2.95108 -21.6557 2.09363 -12.8569 28.257 -3.70014 7.89592 -1.96542 4.52088 36.9787 0.55818 11.3281 0.136114 6.33745 53.6628 2.0301 17.6211 0.717267 0.823406 0.700441 5.68688 56.4198 1.07394 17.949 0.31037 4.25478 0.271494 5.4869 2045.35 -57.7272 689.122 -19.6095 -38.4685 -19.6124 234.641 833.911 -63.8349 250.293 -26.0681 -31.9534 -24.3536 63.2796 621.968 1934.03 -0.0480312 0.248567 0.141474 -2.3359 -5.50183 3.21778 -0.813652 0.157827 -0.295811 -0.117263 -0.186109 10.9135 -0.160369 3.14318 0.175604 1.71598 -5.15055 1.20886 -0.987917 -0.543487 -0.280468 -88.7611 -2.18403 -30.5556 0.0832933 -19.7803 386.516 0.422845 124.848 3.72382 73.1437 -10.6686 1.39829 -3.78069 0.590052 -1.0597 0.518324 -1.35503 354.175 -3.43298 107.511 -1.17269 3.9602 -1.17337 28.851 143.856 -22.65 34.3636 -4.97457 10.4923 -4.93975 3.00201 -2533.09 -52.0964 -864.106 -21.5581 -6.99392 -18.2802 -301.169 -125.364 505.008 -0.0378078 0.263193 0.118705 -2.25224 -5.38476 3.13875 -0.712096 0.153562 -0.261142 -0.113616 -0.164918 11.0735 -0.155887 3.21051 0.171472 1.76132 -4.65286 1.17638 -0.841082 -0.526535 -0.198757 -85.9433 -2.1191 -29.589 0.0846811 -19.1594 377.056 0.413016 121.806 3.62443 71.369 -9.67099 1.3605 -3.44073 0.57404 -1.0268 0.50428 -1.23828 354.3 -3.33704 107.851 -1.13992 3.86624 -1.14058 29.1619 133.184 -22.0414 31.1616 -4.84322 10.1659 -4.80921 2.15462 -2456.13 -50.5694 -837.894 -20.9328 -6.7302 -17.7457 -292.061 -115.653 527.52 -0.300344 0.264943 -0.958459 -1.24897 -1.29604 1.10051 -5.30622 0.144039 -1.96448 -0.0365237 -1.29405 11.1804 -0.0452589 3.55548 0.349653 2.0724 39.518 0.83679 12.4236 -0.639053 6.77631 -47.8308 -4.87611 -15.2214 -3.63305 -9.63224 86.0807 -4.08966 29.5549 -2.36921 18.1733 -70.4256 1.15688 -25.2728 0.519432 -0.500186 0.404264 -9.60692 352.293 -0.879907 113.948 -0.297208 7.45819 -0.280125 35.6224 -1220.55 -19.7827 -391.987 -5.49848 10.2703 -6.16699 -120.677 -1374.99 -108.649 -447.189 -32.6778 -81.3639 -32.5405 -139.177 -831.194 -1448.67 -0.289091 0.26455 -0.938731 -1.20803 -1.27112 1.07387 -5.13326 0.140181 -1.90133 -0.0353161 -1.25288 11.0163 -0.0439205 3.50566 0.340128 2.04429 38.5637 0.814496 12.1264 -0.62036 6.61732 -46.3842 -4.73702 -14.7585 -3.52931 -9.34004 84.0603 -3.97395 28.8582 -2.30182 17.7434 -68.2448 1.126 -24.4955 0.505453 -0.484596 0.393493 -9.31463 345.587 -0.853757 111.812 -0.288403 7.25496 -0.271783 34.9776 -1189.63 -19.2529 -382.096 -5.35208 9.9654 -6.00222 -117.659 -1334.57 -105.563 -434.011 -31.7442 -79.0506 -31.6113 -135.049 -806.134 -1397.13 0.0480633 0.0326503 0.417483 0.352118 -0.409877 -0.470473 0.820007 0.390028 0.254557 0.100348 0.149295 1.31745 -0.308828 0.480156 -0.232496 0.301122 -18.3212 4.20735 -6.48006 1.13177 -4.09557 13.4366 -9.2753 4.95945 -5.06372 2.70375 27.3248 -0.104563 9.18785 -1.31287 5.35717 10.5553 3.37396 3.36878 1.26072 0.885327 1.19754 1.01429 40.7277 -6.42295 14.4368 -2.09115 -4.8312 -2.15581 5.391 601.969 -90.5456 209.267 -29.833 -23.4113 -30.5185 75.5637 385.245 -173.433 138.116 -66.3417 -94.1262 -59.5258 52.8742 120.953 450.446 0.0450349 0.0276479 0.410166 0.338561 -0.391896 -0.459835 0.782634 0.379105 0.242572 0.0974656 0.142162 1.19548 -0.300313 0.438319 -0.226113 0.275632 -17.9055 4.08956 -6.33132 1.09964 -4.00077 12.9908 -9.01946 4.79719 -4.92436 2.61349 26.3443 -0.10193 8.85861 -1.27669 5.16382 10.1363 3.27947 3.23285 1.22541 0.859918 1.16399 0.971708 37.8169 -6.24587 13.4417 -2.03349 -4.69856 -2.09636 5.04262 587.278 -88.0104 204.135 -28.9978 -22.746 -29.6643 73.6946 373.149 -168.65 133.809 -64.5121 -91.5365 -57.8851 51.2445 116.51 431.592 0.0817128 0.123257 0.380188 -1.05491 -0.277411 0.362153 1.36722 -0.0230945 0.465014 -0.0264969 0.27531 5.40588 0.0393753 1.80809 0.0329488 1.02392 -16.7066 -0.570751 -5.61123 -0.380336 -3.22062 -38.0055 3.57079 -12.9491 1.93115 -8.46591 19.7985 -0.600466 5.69116 -1.42233 2.86417 17.0165 -0.189451 5.75086 -0.0623392 -0.203942 -0.0677794 1.97193 175.318 0.853153 58.5773 0.271916 0.77481 0.252031 19.6341 553.231 13.0914 185.416 4.56888 9.09396 4.33434 62.4053 -1028.37 59.6018 -348.147 18.2429 30.0002 19.1857 -119.438 187.871 1007.17 0.0834558 0.130239 0.359017 -1.01712 -0.286753 0.358139 1.36256 -0.0224502 0.463217 -0.0256802 0.274361 5.47977 0.0383196 1.83258 0.0322944 1.04036 -16.0096 -0.554432 -5.37765 -0.368984 -3.08439 -36.8009 3.47464 -12.5398 1.88018 -8.20081 19.8498 -0.583054 5.73385 -1.38123 2.90554 16.8204 -0.184165 5.68344 -0.0605996 -0.197607 -0.0658878 1.94801 175.272 0.830272 58.5587 0.264633 0.758903 0.245295 19.6252 532.751 12.7176 178.559 4.43864 8.82409 4.21064 60.1021 -997.191 58.0001 -337.605 17.7539 29.214 18.6704 -115.829 184.949 994.634 0.0121361 0.010405 0.0909736 -0.170743 0.0534003 -0.0358629 0.221724 -0.0985509 0.0577714 -0.0991672 0.0177866 0.456634 -0.0050269 0.186402 -0.0214683 0.115358 -3.44167 0.272699 -1.24414 0.441409 -0.6847 -6.51656 1.82276 -1.88344 1.00548 -1.12492 -3.60963 -0.561242 -1.2888 0.380099 -0.92601 3.01271 -0.886118 0.861499 -0.297076 -0.889912 -0.321279 0.192604 14.6889 -0.102651 5.62252 -0.0473256 -0.450593 -0.0380023 2.35546 97.8842 -4.95782 34.6144 -1.63469 -8.14598 -1.55393 12.8459 -186.769 33.7679 -56.9584 12.8001 18.4352 12.4433 -15.3173 36.3116 138.135 0.0124061 0.0115398 0.0871906 -0.16475 0.0496359 -0.0341787 0.221062 -0.0958159 0.0580112 -0.0964057 0.0184084 0.474191 -0.00486432 0.191318 -0.0208475 0.118221 -3.32255 0.265337 -1.20165 0.429403 -0.660726 -6.31224 1.77289 -1.82321 0.978046 -1.0888 -3.43175 -0.545745 -1.22713 0.36973 -0.88477 2.9788 -0.861526 0.85427 -0.288832 -0.86513 -0.312365 0.192897 14.9231 -0.0993124 5.68071 -0.0458474 -0.437557 -0.0367817 2.36167 94.7247 -4.8241 33.5043 -1.59062 -7.92449 -1.51209 12.4385 -181.147 32.8443 -55.2288 12.4499 17.9324 12.1027 -14.8408 35.7537 136.777 -0.164426 -0.0309464 -0.928124 -0.377328 -0.576604 1.12459 -2.88328 0.0634699 -1.01265 0.0326925 -0.692404 -1.28907 0.007344 -0.806931 0.101325 -0.763365 37.7883 0.470861 12.4174 -0.223675 7.10683 -15.4899 -0.832543 -4.10054 -0.937485 -2.181 37.6335 -0.461272 11.8055 -0.778368 6.88468 -37.9386 0.489047 -13.1162 0.157471 0.185002 0.203586 -4.6734 -40.5295 0.154357 -21.4564 0.0437527 2.11798 0.0645161 -12.4369 -1153.67 -12.5193 -381.25 -4.27712 1.53269 -3.36258 -124.829 -477.155 -19.7352 -138.011 -6.80667 -21.4432 -6.11465 -32.679 -443.79 -1373.22 -0.159294 -0.0289078 -0.903026 -0.365529 -0.562117 1.09335 -2.79754 0.0616994 -0.982613 0.0318031 -0.671974 -1.22817 0.00713663 -0.775945 0.0984852 -0.736872 36.7435 0.457732 12.0742 -0.217175 6.91069 -15.0288 -0.808632 -3.97677 -0.910674 -2.11448 36.629 -0.448181 11.4918 -0.756227 6.70218 -36.8292 0.475429 -12.7331 0.153091 0.180076 0.197904 -4.53714 -38.8695 0.149998 -20.678 0.0425173 2.05862 0.0626942 -12.0278 -1121.54 -12.1691 -370.634 -4.15751 1.48572 -3.26876 -121.354 -463.192 -19.1697 -133.949 -6.61128 -20.8307 -5.93899 -31.6999 -430.922 -1332.53 -0.0150003 -0.0243173 -0.0335432 0.292672 -0.0551501 -0.257608 -0.260508 -0.0215956 -0.0793369 0.0180528 -0.046301 -1.09788 -0.087318 -0.324834 0.142603 -0.188552 1.37386 0.088641 0.46386 0.0285872 0.249504 9.99702 -0.332163 3.31405 -0.690287 2.05709 3.85223 -3.12734 1.10036 -1.00203 0.710393 -3.32964 -0.183064 -1.04768 -0.0669762 0.150379 -0.0653838 -0.308012 -36.0867 -1.88974 -11.1474 -0.662682 3.07296 -0.642054 -3.12472 -43.1149 -1.91876 -14.5043 -0.371804 -0.680072 -0.405393 -4.92318 256.613 -4.8576 85.4349 -1.84025 -11.0111 -1.52812 28.4453 -37.6543 -203.206 -0.0162793 -0.0279709 -0.0284113 0.281321 -0.0464446 -0.253167 -0.267679 -0.0210196 -0.0819445 0.0175379 -0.0479279 -1.1613 -0.0849773 -0.347139 0.13868 -0.202187 1.2473 0.0859614 0.421463 0.0273336 0.224687 9.66754 -0.323733 3.20457 -0.672139 1.98942 3.48736 -3.04275 0.983517 -0.97524 0.638628 -3.35956 -0.178182 -1.05946 -0.0651877 0.146087 -0.0636397 -0.313134 -37.1215 -1.83908 -11.5173 -0.64491 2.98843 -0.624846 -3.26481 -40.0569 -1.86089 -13.4803 -0.359744 -0.651511 -0.392481 -4.57875 248.656 -4.73574 82.7828 -1.79381 -10.7223 -1.4899 27.5605 -37.6483 -204.341 -30 0.385073 -0.399186 1.13058 1.63532 1.29168 -1.06432 6.81424 0.400585 2.32075 0.304708 1.45633 -17.3248 -0.108224 -5.5532 -0.102983 -3.47412 -42.4987 3.41365 -14.4089 2.8442 -8.2533 62.9406 5.41813 23.1448 5.24049 14.7094 -93.3517 -0.935808 -29.2602 -0.553994 -16.9114 90.561 3.63812 30.6526 1.29981 2.80319 1.27021 10.5235 -562.134 -2.4249 -182.671 -0.754161 -2.37831 -0.785974 -57.704 1196.98 -60.3729 404.165 -18.7342 -49.3627 -19.4561 138.207 1818.11 109.694 650.163 37.8363 107.852 40.8626 247.214 1070.19 1810.07 0.371359 -0.395686 1.10591 1.58348 1.26858 -1.03842 6.5988 0.38945 2.24755 0.296205 1.41059 -17.009 -0.105312 -5.45412 -0.100274 -3.41087 -41.4483 3.31829 -14.0522 2.76447 -8.0505 61.0742 5.26746 22.4624 5.09438 14.2771 -91.2275 -0.910588 -28.6041 -0.53952 -16.5358 87.8188 3.53701 29.7255 1.26369 2.72501 1.23491 10.2059 -550.125 -2.3596 -178.8 -0.733909 -2.31554 -0.764841 -56.5025 1166.25 -58.6853 393.78 -18.2097 -47.9771 -18.9119 134.651 1765.44 106.645 631.378 36.7848 104.846 39.7273 240.104 1038.5 1747.35 0.00870866 0.00762865 0.0643952 -0.122057 0.0369969 -0.0248227 0.156672 0.129877 0.0506466 0.225632 0.00684411 0.328496 0.0421259 0.134831 0.176694 0.0869637 -2.57367 -0.383511 -0.872582 -0.732176 -0.469507 -4.63512 -2.05846 -1.34916 -1.87143 -0.542606 -2.46751 -1.24919 -0.711577 -0.618772 -0.429975 2.10109 1.16141 0.688318 0.399139 2.01654 0.41729 0.217637 10.4367 0.888505 4.01375 0.375372 3.71672 0.389436 1.70753 77.2895 7.94286 26.0735 2.77796 14.8967 2.5591 8.89206 -132.138 -40.2604 -40.5026 -14.3925 -36.4137 -14.1612 -10.9267 25.0085 95.9001 0.00878196 0.00815923 0.0619015 -0.118 0.0347833 -0.0237386 0.155133 0.12629 0.0501854 0.219395 0.00722716 0.334979 0.0409723 0.136301 0.171811 0.0876879 -2.48811 -0.372732 -0.843645 -0.711746 -0.453589 -4.4938 -2.00105 -1.30743 -1.81928 -0.524889 -2.35915 -1.21441 -0.6785 -0.601519 -0.410022 2.06784 1.12933 0.677638 0.388116 1.96081 0.405765 0.214451 10.4749 0.864173 4.01189 0.365065 3.61401 0.378738 1.69682 74.8617 7.71972 25.2554 2.69996 14.4811 2.48718 8.61369 -128.23 -39.1376 -39.2973 -13.9912 -35.3993 -13.7663 -10.5956 24.5379 94.4793 0.314963 -0.13557 1.49912 1.42178 0.484256 -1.53785 5.71197 0.0240672 1.94414 0.094736 1.23306 -5.88765 0.0447682 -2.0551 0.0836538 -1.33335 -53.143 -0.152493 -16.8575 -0.0587988 -8.83258 54.6124 2.063 18.3936 1.21128 10.6902 -35.0516 -1.15219 -11.6681 -0.64328 -7.21176 77.7514 0.337578 26.2908 0.0614611 0.953177 0.105696 9.01317 -190.957 0.945517 -65.6616 0.318113 1.77024 0.323354 -23.2416 1412.47 10.893 456.017 1.18229 6.14139 2.48983 142.361 1573.87 45.1624 528.824 13.0927 29.4298 13.461 178.549 940.939 2170.93 0.304933 -0.135285 1.46102 1.37994 0.476752 -1.49739 5.54307 0.0233505 1.88674 0.0921041 1.19678 -5.80066 0.043523 -2.02359 0.0813311 -1.31175 -51.7426 -0.149196 -16.4141 -0.0577321 -8.60184 53.0638 2.0061 17.8721 1.17754 10.3867 -34.3012 -1.12135 -11.4185 -0.626119 -7.05636 75.5114 0.327822 25.534 0.0596083 0.926742 0.102631 8.75404 -187.336 0.91921 -64.4 0.309268 1.72108 0.314359 -22.7843 1374.81 10.6111 443.868 1.1553 5.98334 2.42707 138.575 1529.8 43.9183 514.018 12.7313 28.6136 13.0897 173.551 914.189 2105.62 0.00397652 0.0106926 -0.0139015 -0.0548011 0.280853 -0.122294 0.0688524 0.0131117 0.0231438 0.0466487 0.0185163 0.475547 0.0404683 0.163914 0.224786 0.123361 0.619901 -0.176659 0.246037 -0.359103 0.148308 -1.9759 0.531682 -0.675914 0.133158 -0.472381 -19.2675 0.146072 -5.91814 0.124851 -3.44125 0.872575 0.109643 0.292611 0.0335718 0.39044 0.0364944 0.0987246 15.4962 0.869943 5.28333 0.282397 4.83509 0.307174 1.84221 -20.3589 3.8178 -7.64913 1.38783 7.77103 1.4004 -3.11927 -53.6396 9.50954 -18.2536 4.04766 2.29002 3.77356 -6.3827 9.77137 66.0527 0.00444451 0.0118838 -0.0150195 -0.0520353 0.27073 -0.118105 0.0717769 0.0127527 0.0241156 0.0453772 0.0189773 0.494353 0.0393563 0.170046 0.218626 0.126366 0.635387 -0.171711 0.250149 -0.349095 0.1508 -1.89866 0.517187 -0.649613 0.129645 -0.454661 -18.6543 0.142111 -5.72752 0.121546 -3.32975 0.888785 0.106642 0.297985 0.0326531 0.379798 0.0354949 0.100496 15.7545 0.846038 5.36644 0.274638 4.7026 0.298732 1.86785 -20.5045 3.71087 -7.67466 1.34897 7.55444 1.36124 -3.11259 -51.7478 9.25032 -17.6113 3.93713 2.22975 3.67051 -6.15944 9.83817 66.4566 -0.0985439 -0.133766 -0.555402 0.995941 0.603185 -0.299519 -1.69829 0.039559 -0.592233 0.075143 -0.384906 -5.9096 -0.0412704 -1.97625 0.149238 -1.22384 22.9836 1.26812 7.85824 1.11833 4.44217 35.8576 -3.41245 12.4407 -2.19012 7.78178 -43.0772 3.78225 -13.5307 3.00443 -7.90278 -21.7628 0.333369 -7.48057 0.111988 0.624218 0.107762 -2.64916 -192.69 -0.89596 -64.3887 -0.3131 3.16671 -0.30978 -21.6098 -716.01 -27.4962 -243.239 -9.28991 -24.586 -9.60005 -83.9566 970.014 -56.7391 332.446 -17.8785 -36.0665 -18.3718 116.849 -247.365 -1227.74 -0.100872 -0.142855 -0.527845 0.957922 0.60757 -0.298166 -1.69449 0.0384546 -0.590271 0.0729925 -0.382966 -6.0226 -0.0401622 -2.01383 0.144922 -1.24544 22.0965 1.23211 7.55664 1.08621 4.2682 34.6805 -3.32168 12.0348 -2.13207 7.52931 -42.636 3.67595 -13.4069 2.91957 -7.83517 -21.5296 0.324061 -7.39683 0.108861 0.606335 0.10475 -2.6171 -193.337 -0.871897 -64.6018 -0.304689 3.07505 -0.301465 -21.678 -691.025 -26.7165 -234.774 -9.02657 -23.8816 -9.3283 -81.0494 939.906 -55.234 322.157 -17.406 -35.1138 -17.8852 113.252 -243.673 -1213.96 0.0110609 0.0181044 0.0235617 -0.213251 0.0391419 0.190514 0.202972 0.0341231 0.071087 0.00465863 0.0427991 0.81824 0.090207 0.287668 -0.0609202 0.177677 -0.852706 -0.292281 -0.256148 0.0889167 -0.0529457 -8.00488 0.331438 -2.68482 0.964363 -1.69941 -2.70143 -0.163855 -0.71057 -0.155791 -0.348884 2.7346 0.306517 0.943494 0.115464 0.0445134 0.113915 0.336294 26.8761 1.94957 9.28479 0.673197 -1.30715 0.683948 3.31761 23.6416 5.54729 7.37158 1.20849 -1.59616 1.64222 2.14664 -225.893 5.59365 -75.6646 2.16837 17.2527 1.74711 -25.4872 32.5792 162.043 0.0121587 0.0210082 0.0199677 -0.204422 0.0324187 0.186867 0.209856 0.033228 0.073307 0.00457215 0.0441534 0.869124 0.0877582 0.304253 -0.0591912 0.187542 -0.774211 -0.283641 -0.230641 0.0869414 -0.0401736 -7.72899 0.322815 -2.59236 0.938544 -1.64141 -2.42492 -0.159257 -0.623468 -0.151229 -0.298596 2.77024 0.298474 0.954668 0.112419 0.0436594 0.110913 0.339537 27.7202 1.89664 9.55791 0.654918 -1.27004 0.66537 3.40301 21.963 5.38348 6.8239 1.17168 -1.56104 1.59331 1.97121 -218.632 5.44906 -73.2336 2.11181 16.7914 1.70214 -24.669 32.6688 163.388 -0.285989 0.0632111 -1.51095 -1.20344 -0.214176 1.5194 -5.01695 -0.0801128 -1.70843 -0.00506508 -1.08425 2.7978 -0.0685298 1.22934 -0.00174051 0.851208 57.7923 -0.629682 18.1875 0.0914882 9.51704 -42.9447 -1.11214 -14.4268 -1.19624 -8.79962 15.8694 -2.85643 5.51303 -1.31081 4.09579 -66.0909 -0.756532 -22.3692 -0.220264 -0.127806 -0.264722 -7.66899 91.5775 -1.47595 36.9718 -0.473689 0.000760168 -0.516142 16.7217 -1657.02 8.62971 -532.733 2.52634 -4.3525 2.95392 -164.644 -1150.06 -21.8309 -385.642 -7.31897 -23.7319 -6.89346 -129.946 -774.157 -2135.68 -0.276096 0.0667818 -1.47466 -1.16647 -0.217309 1.48093 -4.86216 -0.0778968 -1.65583 -0.00485654 -1.05105 2.83648 -0.0666386 1.23425 -0.00155096 0.851131 56.3152 -0.61207 17.7244 0.0894284 9.27746 -41.7031 -1.0816 -14.0098 -1.16334 -8.5455 15.767 -2.7771 5.47292 -1.2739 4.05054 -64.1344 -0.735635 -21.7076 -0.214161 -0.123716 -0.257415 -7.44261 91.5772 -1.43522 36.7982 -0.460605 0.00382525 -0.501913 16.5454 -1613.81 8.38537 -518.866 2.45431 -4.24256 2.8704 -160.374 -1117.5 -21.2322 -374.727 -7.11829 -23.0802 -6.70423 -126.269 -751.723 -2068.96 0.000113934 0.00030564 -0.00139309 -0.00321448 0.0253372 -0.0114971 0.00204892 -0.0123839 0.00505486 -0.036503 0.00520444 0.0137571 0.0276531 0.0198323 -0.0918701 0.0138926 0.0570957 0.659418 -0.106262 1.02351 -0.168211 -0.120705 -1.21993 -0.0397672 -0.240775 0.0105214 -1.84306 0.836975 -1.42381 -0.397106 -1.30938 0.0267533 -0.106132 0.0464128 -0.030462 -0.312855 -0.0363899 0.041138 0.450525 0.595123 0.478356 0.221646 -1.9767 0.205702 0.380981 -1.74398 -13.3884 1.96017 -4.73771 -20.7802 -4.45229 2.29668 -3.4081 -23.0075 -1.12846 -7.48256 -4.55047 -7.68918 -0.369086 0.308091 2.0037 0.000132798 0.000352451 -0.00140644 -0.00307636 0.0245369 -0.011147 0.0021807 -0.0120382 0.00497731 -0.0354844 0.00509771 0.014564 0.0268825 0.0196769 -0.0893067 0.0137446 0.0565629 0.64103 -0.102941 0.994969 -0.163302 -0.116425 -1.1859 -0.0383525 -0.234049 0.0104126 -1.78824 0.813632 -1.38296 -0.386024 -1.27217 0.0276264 -0.10317 0.045662 -0.0296116 -0.304125 -0.0353741 0.0401745 0.46358 0.57854 0.473572 0.21547 -1.92155 0.19997 0.37322 -1.71685 -13.0151 1.89826 -4.6056 -20.2008 -4.32814 2.23016 -3.29582 -22.3656 -1.09123 -7.27379 -4.42336 -7.47463 -0.35686 0.313378 2.03529 0.158396 0.0417333 0.927154 0.312934 0.516353 -1.11696 2.74608 0.0497735 0.962345 0.0394303 0.657727 1.70833 0.193488 0.968986 0.116849 0.815448 -39.5571 0.924991 -13.4799 1.06511 -7.986 12.2716 1.44503 3.75003 0.844752 2.22694 -35.2996 0.326088 -11.0864 0.485952 -6.45724 35.7583 0.482939 12.3605 0.145442 0.409284 0.154834 4.36119 53.1503 4.06116 26.0758 1.39608 2.45871 1.42444 14.2128 1265.01 -16.5123 428.267 -5.77372 -18.8892 -6.117 147.133 361.521 32.2475 114.791 10.2737 19.4905 10.129 34.7786 414.044 1323.88 0.152597 0.0372877 0.904534 0.301086 0.507242 -1.08757 2.65734 0.0483293 0.931415 0.0382597 0.636873 1.59206 0.187989 0.91898 0.113504 0.778845 -38.5206 0.898546 -13.1262 1.03464 -7.77675 11.8673 1.40262 3.62431 0.81964 2.15181 -34.4935 0.316817 -10.8372 0.47208 -6.31343 34.6541 0.468978 11.9798 0.141214 0.397245 0.150336 4.22734 50.2329 3.94575 24.8679 1.35643 2.38834 1.38399 13.6548 1231.1 -16.0384 416.781 -5.60822 -18.3464 -5.94199 143.183 350.205 31.3063 111.169 9.97132 18.9161 9.83134 33.6623 401.555 1281.64 0.404166 -0.974914 0.0223516 3.61703 5.88795 -2.03602 7.12237 0.635137 2.20188 0.92429 1.1871 -42.2449 0.00226065 -14.4304 0.230606 -9.06075 -1.11856 6.20712 -0.970216 5.41208 -0.422564 137.445 7.56761 47.447 4.75879 31.541 -413.932 4.48746 -133.908 1.65479 -79.2435 94.6743 5.68441 30.0813 1.99656 8.3746 1.93178 9.05439 -1365.1 0.00263513 -462.823 0.0140611 4.23555 -0.0108473 -159.533 34.2133 -116.905 22.6992 -39.7632 -101.891 -37.4137 14.8401 3922.47 160.361 1340.58 58.8659 103.887 56.1522 469.356 1120.24 -78.3194 0.37934 -0.98094 0.0506658 3.48775 5.77896 -1.995 6.80408 0.617417 2.10034 0.898107 1.12966 -41.7852 0.002127 -14.2679 0.223116 -8.95253 -1.6327 6.03399 -1.12676 5.25944 -0.524351 133.087 7.35137 45.9483 4.62151 30.5554 -404.372 4.36048 -130.836 1.60351 -77.4329 90.9778 5.52582 28.8881 1.94087 8.13747 1.8779 8.68234 -1342.57 0.00103434 -455.107 0.0131535 4.09451 -0.011067 -156.822 43.5361 -113.645 25.5261 -38.6539 -99.0173 -36.3696 15.6025 3803.39 155.793 1299.95 57.1931 100.906 54.5549 455.181 1079.68 -132.127 0.309537 -0.272797 0.988884 1.29159 1.29116 -1.11102 5.46839 -0.0198266 1.90137 0.220734 1.22935 -11.5134 0.24454 -3.8642 0.0682359 -2.38203 -40.7737 -0.235414 -13.6248 1.13016 -7.38018 49.4618 5.44213 15.6492 4.20911 9.76727 -85.7664 4.33693 -29.5419 2.5499 -18.3335 72.5768 -0.0532943 24.9543 -0.162555 2.13686 -0.0550973 8.84315 -362.8 5.05487 -121.598 1.59577 1.29707 1.69975 -41.0123 1259.35 7.48895 421.043 1.48826 -20.2849 2.24002 141.308 1421.86 120.018 460.684 35.3135 92.8075 35.3684 142.397 856.578 1493.52 0.297883 -0.272533 0.968654 1.24914 1.26692 -1.08429 5.28965 -0.0194156 1.83953 0.214415 1.1897 -11.3473 0.237678 -3.80826 0.0661784 -2.3468 -39.7917 -0.22982 -13.2968 1.09782 -7.2059 47.9639 5.28716 15.1723 4.08925 9.47006 -83.7729 4.21425 -28.8516 2.47742 -17.9028 70.325 -0.0530414 24.1819 -0.15848 2.07585 -0.0540195 8.57071 -355.955 4.913 -119.301 1.55097 1.25763 1.65206 -40.2353 1227.5 7.3006 410.396 1.45322 -19.7016 2.18433 137.735 1380.03 116.613 447.092 34.3055 90.1742 34.3594 138.166 830.713 1440.17 0.00766229 0.0069301 0.0555121 -0.107341 0.0315469 -0.0205764 0.132114 0.0858401 0.0640719 0.168443 0.0336796 0.290051 -0.0828185 0.12847 0.274836 0.106161 -2.42843 -0.168332 -0.754991 -0.488204 -0.438315 -4.10616 -2.78747 -1.53649 -1.56836 -0.681921 -2.10849 0.864952 -0.788668 0.412031 -0.506455 1.70662 0.741598 0.743263 0.276927 1.45335 0.303956 0.365383 9.0788 -1.72293 3.69009 -0.539975 5.72997 -0.558539 1.68396 79.7054 3.8866 25.4352 1.25033 10.8639 0.913041 7.67885 -117.825 -54.5591 -42.64 -20.4016 -30.8476 -19.754 -16.5142 19.591 78.9442 0.00749752 0.00685455 0.0538442 -0.104247 0.0304807 -0.0199335 0.128855 0.0834535 0.0624295 0.163758 0.0328277 0.284424 -0.0805117 0.125711 0.267191 0.103697 -2.35816 -0.163627 -0.733078 -0.474601 -0.425569 -3.98984 -2.70984 -1.49304 -1.52467 -0.662515 -2.04351 0.840892 -0.764615 0.400576 -0.491094 1.66272 0.72098 0.723789 0.269228 1.41293 0.295504 0.355627 8.8771 -1.67494 3.6044 -0.524935 5.57058 -0.542981 1.64279 77.4285 3.778 24.7076 1.2154 10.5612 0.887493 7.45849 -114.507 -53.0397 -41.4402 -19.8334 -29.9884 -19.2039 -16.0501 19.0767 76.9285 -0.0824062 -0.124174 -0.386718 1.05998 0.32955 -0.386396 -1.37863 0.0213699 -0.494789 0.0678258 -0.333063 -5.44493 -0.0388689 -1.93373 0.186418 -1.28739 16.9959 0.652869 5.85427 0.43923 3.48095 38.1889 -3.08328 12.6807 -1.64975 8.16778 -23.4618 1.24125 -7.1025 2.14065 -3.80173 -17.1577 0.175188 -6.01257 0.0592623 0.545346 0.0595015 -2.1992 -176.572 -0.842334 -61.4134 -0.285551 3.93475 -0.272908 -22.1725 -562.839 -14.9167 -191.864 -5.02641 -10.4091 -5.05112 -66.7886 1033.34 -50.778 343.854 -15.4727 -24.897 -16.3423 114.106 -189.426 -1015.07 -0.0841185 -0.131101 -0.365398 1.02208 0.337406 -0.381696 -1.37356 0.0207731 -0.49214 0.0658708 -0.330503 -5.5171 -0.037827 -1.95454 0.181029 -1.29645 16.2917 0.63429 5.61422 0.426258 3.33768 36.9797 -3.00056 12.2788 -1.60653 7.91098 -23.4105 1.20619 -7.10573 2.07976 -3.81693 -16.957 0.170295 -5.93768 0.0576075 0.529607 0.057838 -2.16893 -176.477 -0.819749 -61.3121 -0.277891 3.82092 -0.265597 -22.0922 -542.11 -14.4926 -184.835 -4.88357 -10.103 -4.90769 -64.3663 1002.03 -49.4193 333.433 -15.0601 -24.2514 -15.9053 110.645 -186.455 -1002.28 -0.0580962 -0.0377374 -0.508266 -0.431621 0.488029 0.575412 -1.04317 -0.138479 -0.383266 0.0559207 -0.229028 -1.57311 0.535969 -0.544775 0.410442 -0.364572 19.319 -1.85418 6.4678 0.36717 4.3931 -16.4822 9.55454 -5.06776 5.19996 -2.9021 -33.2798 0.727773 -10.8655 0.790135 -6.51054 -14.0931 -1.26263 -5.03138 -0.487261 0.482871 -0.433185 -1.90741 -49.7523 11.3541 -17.0205 3.90322 8.68937 3.87538 -5.96339 -550.313 33.9638 -184.798 11.5885 -8.28603 11.4086 -62.8932 -472.477 179.938 -149.905 62.6981 97.4232 60.4976 -44.5987 -169.374 -594.985 -0.0554019 -0.0341306 -0.496538 -0.417398 0.47043 0.560788 -1.00454 -0.13463 -0.369381 0.054423 -0.220701 -1.4753 0.521223 -0.511594 0.399168 -0.343603 18.8296 -1.80272 6.30406 0.357351 4.28104 -15.9831 9.29167 -4.91303 5.05704 -2.81285 -32.2203 0.707711 -10.5186 0.768547 -6.30258 -13.6154 -1.22754 -4.8627 -0.473732 0.469956 -0.421144 -1.84466 -47.2255 11.0417 -16.1659 3.79583 8.45069 3.76876 -5.67037 -535.955 33.021 -179.978 11.2669 -8.06333 11.0919 -61.2535 -458.594 174.988 -145.484 60.9733 94.7457 58.8334 -43.271 -163.9 -574.14 -0.269904 -0.0205101 -1.68296 -1.01384 0.694746 1.41395 -4.72401 -0.0852088 -1.62392 0.00806465 -0.976464 -0.791183 -0.0171286 -0.380075 0.113605 -0.275988 68.5671 -0.984925 22.8867 -0.927955 13.4107 -41.5833 2.17389 -11.8293 0.308943 -6.63561 -45.1367 0.965913 -13.1794 1.40908 -7.56099 -62.1201 -0.858615 -21.1678 -0.287721 -0.0957989 -0.269199 -7.37857 -24.205 -0.360224 -10.5227 -0.122279 2.38175 -0.121704 -5.24393 -2093.8 14.712 -699.166 4.78949 13.4026 6.38326 -233.932 -1280.57 37.5909 -387.24 15.9422 0.483093 14.2277 -102.466 -726.428 -2144.28 -0.259484 -0.0132361 -1.64189 -0.978653 0.664735 1.37711 -4.56601 -0.0826696 -1.56983 0.00803428 -0.943896 -0.628055 -0.0166439 -0.322266 0.110529 -0.239881 66.7615 -0.956089 22.284 -0.9007 13.0586 -40.274 2.11469 -11.4496 0.302061 -6.41998 -43.5229 0.938955 -12.6926 1.37011 -7.27813 -60.1498 -0.8332 -20.4977 -0.279196 -0.0913591 -0.261188 -7.14588 -20.5609 -0.350029 -9.23561 -0.118819 2.31725 -0.118259 -4.76379 -2037.32 14.2758 -680.307 4.64701 13.0028 6.19604 -227.623 -1241.63 36.5745 -375.365 15.5094 0.507385 13.8423 -99.2503 -704.015 -2072.85 -0.0023338 -0.00383494 -0.00522719 0.0445938 -0.00411099 -0.0405002 -0.0405043 -0.0246516 -0.0209493 -0.0453843 -0.0156127 -0.172868 0.0258351 -0.0874783 -0.0743357 -0.0645447 0.214272 0.819014 0.0941427 1.1861 0.0495318 1.52324 0.918205 0.292424 0.837735 0.0752136 0.276935 1.71349 0.399726 1.22379 0.293732 -0.517592 -0.208247 -0.235586 -0.0684966 -0.383496 -0.074931 -0.120863 -5.67926 0.557586 -2.53915 0.161297 -1.6071 0.166743 -1.28186 -6.72626 -17.3322 -2.72389 -5.88781 -25.1025 -5.75194 -1.23919 39.1001 15.8553 9.37705 5.35117 14.474 5.20991 0.752978 -5.85274 -31.7374 -0.00252663 -0.00438624 -0.00444394 0.0428658 -0.002904 -0.0397886 -0.0415687 -0.023985 -0.0211044 -0.0441583 -0.0156274 -0.182339 0.0251311 -0.089834 -0.0723301 -0.0656436 0.194893 0.796777 0.0870599 1.15389 0.0454464 1.47306 0.893236 0.281512 0.814948 0.0713636 0.229856 1.66704 0.375672 1.19058 0.277793 -0.52182 -0.202616 -0.235305 -0.0666444 -0.373136 -0.0729047 -0.119634 -5.83115 0.542392 -2.57244 0.156898 -1.56374 0.162196 -1.28128 -6.25688 -16.8616 -2.55421 -5.72796 -24.4207 -5.59578 -1.17355 37.8881 15.4242 9.07175 5.20564 14.0803 5.06825 0.715265 -5.84826 -31.8864 -31 -0.357834 0.36918 -1.04262 -1.49744 -1.34416 1.04706 -6.33273 -0.358261 -2.11498 -0.239268 -1.40426 16.0198 0.158351 5.09842 0.26473 2.97996 39.1904 -3.30586 13.783 -2.65183 7.86128 -57.6353 -4.41442 -21.7378 -4.22071 -13.9479 97.1103 1.14748 30.6407 0.785328 17.6588 -84.164 -3.25677 -28.117 -1.15171 -2.21583 -1.12794 -9.41555 519.763 3.50088 168.114 1.12496 5.85992 1.1 52.5807 -1103.79 58.6376 -382.001 19.1077 46.0651 19.0959 -136.819 -1664.87 -89.9104 -605.842 -32.105 -87.6252 -34.7966 -236.269 -994.605 -1688.75 -0.345204 0.365698 -1.01967 -1.45013 -1.31825 1.02126 -6.13353 -0.348303 -2.04844 -0.232582 -1.36056 15.7225 0.154048 5.00605 0.257542 2.92683 38.2181 -3.2136 13.4392 -2.57754 7.66661 -55.9293 -4.29157 -21.099 -4.1029 -13.5394 94.8336 1.11635 29.9302 0.764381 17.2528 -81.6245 -3.16626 -27.2686 -1.11971 -2.15394 -1.0966 -9.13142 508.546 3.40571 164.518 1.09442 5.70074 1.07014 51.4784 -1075.37 57.0002 -372.145 18.5737 44.773 18.5624 -133.274 -1616.7 -87.4093 -588.372 -31.2125 -85.1814 -33.8296 -229.492 -965.234 -1630.76 -0.053608 -0.0352157 -0.468221 -0.399028 0.449151 0.531939 -0.949613 0.00723648 -0.350744 0.0486306 -0.213445 -1.44625 -0.915569 -0.455449 -0.348698 -0.273816 18.7962 -0.967792 5.9929 -0.583312 3.91641 -15.1467 -3.98293 -4.92735 -3.31424 -2.66234 -30.1157 -6.69517 -10.1017 -3.1884 -5.94583 -12.6696 0.0421165 -4.54012 0.0998214 0.40141 0.0697666 -1.72912 -45.2296 -19.2522 -14.5277 -6.56485 -7.3437 -6.52704 -4.46981 -565.299 17.5042 -183.089 7.0255 10.0422 5.96011 -57.4882 -431.741 -79.392 -142.194 -35.7506 -65.7292 -30.8011 -46.1159 -150.414 -531.496 -0.0507807 -0.031079 -0.458249 -0.385102 0.431638 0.518871 -0.911328 0.00709939 -0.337 0.047373 -0.205086 -1.33974 -0.890114 -0.420636 -0.338952 -0.252869 18.3353 -0.940347 5.84686 -0.566607 3.82013 -14.6723 -3.87108 -4.77235 -3.2213 -2.57714 -29.1104 -6.50892 -9.76476 -3.09958 -5.74674 -12.2117 0.0415154 -4.3784 0.0972502 0.391089 0.0680369 -1.66903 -42.58 -18.7169 -13.6587 -6.38233 -7.13845 -6.34558 -4.18981 -550.831 17.0066 -178.415 6.82659 9.75316 5.79081 -56.0291 -418.733 -77.1638 -137.902 -34.7497 -63.8867 -29.9376 -44.7177 -145.293 -511.48 -0.298866 0.124328 -1.40664 -1.30987 -0.612742 1.49309 -5.42155 -0.0642081 -1.89263 -0.0869152 -1.19588 5.3921 -0.0154389 1.72158 -0.0251564 1.06895 49.859 -0.713583 15.7234 -0.363466 8.21042 -50.3197 -0.680953 -16.7488 -0.283948 -9.84163 44.2948 -2.62559 15.0058 -1.54424 9.11592 -73.8051 -0.69596 -25.3861 -0.184039 -0.877466 -0.2236 -8.99379 174.806 -0.314433 56.6448 -0.103935 -0.51103 -0.099881 17.7803 -1325.14 4.95771 -426.184 3.16956 1.65525 2.39577 -131.895 -1450.22 -18.1716 -483.451 -3.31822 -11.127 -4.1877 -160.666 -893.223 -2077.43 -0.289676 0.123397 -1.37028 -1.27193 -0.600138 1.45343 -5.26422 -0.0624129 -1.83785 -0.0845097 -1.16135 5.29808 -0.0150006 1.69232 -0.0244411 1.05043 48.5343 -0.693489 15.3063 -0.35316 7.99379 -48.9046 -0.661928 -16.2777 -0.275706 -9.5646 43.2347 -2.55351 14.646 -1.50182 8.89701 -71.7058 -0.676578 -24.6649 -0.17889 -0.853216 -0.217368 -8.73886 171.182 -0.305487 55.4813 -0.10098 -0.496463 -0.0970319 17.4227 -1289.61 4.8114 -414.767 3.07927 1.60322 2.32666 -128.367 -1409.84 -17.6672 -469.989 -3.22472 -10.8139 -4.07054 -156.192 -868.075 -2016.36 -0.0286939 -0.0487049 -0.0527083 0.512966 -0.059398 -0.475627 -0.490239 -0.0182904 -0.171235 -0.0249116 -0.100754 -2.16558 -0.0919923 -0.782509 -0.131858 -0.465021 2.21306 0.0768141 0.583481 0.0255648 0.227394 18.5513 0.042117 6.20413 -0.155574 3.89938 3.89625 -1.73239 1.32142 -1.47581 0.696916 -6.18633 -0.153863 -2.12842 -0.0503021 -0.214539 -0.0504109 -0.754038 -70.562 -1.97908 -24.8324 -0.641678 -2.86245 -0.669666 -9.16734 -71.231 -1.72096 -20.423 -0.494503 -0.629481 -0.686679 -4.61709 504.118 2.00255 168.978 0.810398 -1.64803 0.530523 56.7873 -69.1305 -382.287 -0.0305145 -0.0540812 -0.0444658 0.493147 -0.0470065 -0.4662 -0.498529 -0.0177978 -0.173793 -0.0242926 -0.102369 -2.25019 -0.0894736 -0.809095 -0.128402 -0.481167 2.00469 0.0743531 0.518114 0.0243856 0.191361 17.9368 0.0401957 5.99839 -0.152003 3.77063 3.41915 -1.68492 1.16103 -1.43574 0.602655 -6.19782 -0.149719 -2.13051 -0.0489471 -0.209191 -0.049052 -0.753563 -71.7164 -1.92489 -25.1822 -0.62411 -2.78738 -0.651332 -9.26017 -66.0692 -1.66607 -18.7904 -0.47824 -0.601831 -0.665283 -4.13095 488.349 1.93355 163.689 0.783068 -1.61562 0.511273 55.0077 -68.7446 -381.807 -0.0899288 -0.12296 -0.484952 0.945493 0.181384 -0.109013 -1.55113 0.0376713 -0.547411 0.0388961 -0.359021 -5.43976 -0.0316214 -1.99688 -0.0200137 -1.3194 20.0553 1.1595 6.2375 0.985543 3.28454 34.039 -3.67647 11.8252 -2.57367 7.46557 -13.2065 2.66649 -2.92183 1.8519 -1.44333 -19.8826 0.317581 -6.88948 0.104316 0.317163 0.106658 -2.46875 -177.45 -0.687394 -63.1298 -0.240716 -0.4796 -0.233331 -23.6554 -624.647 -25.094 -199.311 -8.76467 -21.6545 -8.65121 -60.7273 920.794 -61.7515 315.857 -19.6109 -43.1659 -20.3612 111.143 -226.026 -1125.02 -0.0923588 -0.132004 -0.459658 0.909145 0.196788 -0.112705 -1.55023 0.0366193 -0.546297 0.0377429 -0.357561 -5.5583 -0.0307774 -2.03144 -0.0196779 -1.33691 19.2554 1.12651 5.98268 0.95711 3.14374 32.9169 -3.57837 11.4379 -2.50503 7.22282 -13.5655 2.59089 -3.08266 1.79875 -1.54903 -19.6913 0.308711 -6.81871 0.101401 0.307729 0.103679 -2.44057 -178.356 -0.669042 -63.3244 -0.234286 -0.471042 -0.227109 -23.6498 -602.312 -24.381 -192.1 -8.51597 -21.0314 -8.40572 -58.4738 892.131 -60.1074 306.055 -19.0904 -42.0174 -19.8195 107.713 -222.837 -1113.52 -0.000323152 -0.000531686 -0.000698561 0.00620117 -0.000823958 -0.00562213 -0.0059359 -0.034422 -0.00787415 -0.0205643 -0.0061455 -0.0240592 -0.140471 -0.0128994 -0.0951609 -0.0112112 0.025267 0.187893 0.0336735 -0.107046 0.0263086 0.232745 -0.521677 0.200498 -0.520606 0.138414 0.0559329 2.98193 0.0838694 1.51634 0.089313 -0.0799986 -0.306092 -0.0791183 -0.115114 -0.1829 -0.108694 -0.0631145 -0.790555 -3.03015 -0.3689 -1.05571 -2.05288 -1.01459 -0.195426 -0.700401 -3.51379 -0.70582 -0.961089 1.99848 -1.02525 -0.56204 6.56764 -9.80701 4.50598 -3.23526 -9.77921 -3.16963 3.05844 -0.953229 -4.75185 -0.000356541 -0.000619641 -0.000590511 0.00594123 -0.000631009 -0.00551553 -0.00614855 -0.0334775 -0.00778364 -0.0200005 -0.00605295 -0.0256105 -0.136612 -0.0132834 -0.0925478 -0.0113479 0.0229122 0.182712 0.0321913 -0.104118 0.0252444 0.224663 -0.507358 0.194425 -0.506322 0.13427 0.0482959 2.89999 0.0795271 1.47467 0.0856317 -0.0811408 -0.297693 -0.0780631 -0.111955 -0.177886 -0.105711 -0.0617567 -0.816555 -2.94691 -0.374693 -1.02671 -1.99651 -0.986721 -0.195381 -0.650125 -3.4169 -0.676019 -0.934573 1.94383 -0.996967 -0.543085 6.35541 -9.53782 4.37155 -3.14645 -9.51089 -3.08263 2.97085 -0.956731 -4.79612 -0.255926 0.0501967 -1.3238 -1.00586 -0.502815 1.44138 -4.49214 0.0286477 -1.59277 -0.00133568 -1.02213 2.21204 0.0500458 0.538234 -0.0771952 0.353144 50.6228 1.05257 15.9135 0.985448 8.2694 -35.9021 -1.07667 -12.262 -0.649329 -7.46216 36.9703 1.87598 12.3406 1.13897 7.62305 -59.1886 0.204712 -20.5871 0.105627 -0.0863619 0.0913791 -7.43753 72.3012 1.0918 19.7972 0.37483 -1.64264 0.404628 3.63873 -1451.34 -23.0945 -466.269 -7.55294 -21.1121 -7.25491 -143.743 -961.533 -20.8749 -326.016 -7.5607 -13.5767 -6.95666 -112.234 -693.372 -1936.11 -0.247648 0.0521468 -1.29084 -0.975868 -0.494788 1.40402 -4.3586 0.0278995 -1.54566 -0.00125483 -0.992039 2.22383 0.0487108 0.547597 -0.075014 0.357979 49.3067 1.02438 15.5009 0.959005 8.05678 -34.8804 -1.04724 -11.9135 -0.631431 -7.25013 36.1737 1.82634 12.0747 1.10897 7.45766 -57.4809 0.199412 -19.9945 0.102848 -0.083629 0.088986 -7.22435 71.8966 1.06267 19.7797 0.364827 -1.59619 0.393814 3.71363 -1413.08 -22.4752 -453.99 -7.35049 -20.545 -7.06047 -139.968 -934.605 -20.3047 -316.89 -7.35434 -13.2034 -6.76663 -109.095 -673.671 -1878.1 -0.00217524 -0.00601678 0.0291408 0.0649707 -0.527222 0.2422 -0.039716 -0.0197815 -0.015585 -0.0263126 -0.0124523 -0.274228 -0.073072 -0.0999433 -0.116307 -0.0785035 -1.1967 0.340442 -0.335825 0.23866 -0.158519 2.43731 -0.323335 0.749244 -0.670846 0.505781 38.3429 -0.630311 12.765 -0.44597 8.04273 -0.521024 -0.169817 -0.194226 -0.0573279 -0.225951 -0.0587128 -0.0803502 -9.01566 -1.57424 -3.19106 -0.53256 -2.50507 -0.538611 -1.19997 36.577 -6.85804 10.9522 -2.1875 -4.77321 -2.23649 2.90865 68.7946 -5.7907 21.7657 -1.75792 -12.3912 -1.96231 6.47709 -6.01387 -39.659 -0.00267295 -0.00725073 0.0296504 0.0619307 -0.510145 0.2347 -0.0433942 -0.0192368 -0.0167573 -0.0255898 -0.0130785 -0.296742 -0.0710523 -0.107231 -0.113086 -0.0823813 -1.19017 0.330831 -0.335495 0.231847 -0.159588 2.34619 -0.314624 0.720607 -0.65239 0.486997 37.1871 -0.61278 12.3801 -0.433689 7.80099 -0.547514 -0.165141 -0.202583 -0.055749 -0.219744 -0.0570961 -0.0827679 -9.41323 -1.53073 -3.31886 -0.517845 -2.43571 -0.523724 -1.23908 36.1017 -6.66441 10.8301 -2.12566 -4.63691 -2.17332 2.88984 66.4397 -5.63497 21.0128 -1.71082 -12.0504 -1.90953 6.24748 -6.19774 -40.7688 0.208258 0.0556359 1.23197 0.480582 0.0792 -1.15422 3.60989 0.0975323 1.07663 0.0749573 0.638827 2.27437 0.144524 0.702034 -0.0447035 0.291086 -52.5654 1.49552 -17.6957 1.4088 -10.4658 18.8494 0.34031 5.90836 -0.2473 3.04645 -5.53164 0.466484 -1.78121 0.510353 -1.67389 47.0037 0.913724 14.6107 0.252276 0.738897 0.268111 4.14131 70.7286 3.04541 22.4253 1.11691 -0.908888 1.05584 6.66698 1681.04 -27.6188 564.489 -10.4745 -24.9604 -10.0709 191.057 555.337 12.5939 179.246 6.98397 -0.42772 3.4135 54.6354 544.237 1742.2 0.200488 0.0494205 1.20222 0.46274 0.0845852 -1.12459 3.49197 0.0947294 1.04082 0.0727638 0.617477 2.11342 0.140362 0.649869 -0.0435548 0.263367 -51.1946 1.45287 -17.234 1.36843 -10.1932 18.2353 0.328027 5.71348 -0.242441 2.94299 -5.63593 0.453223 -1.81837 0.495687 -1.67963 45.5412 0.887514 14.1524 0.24499 0.717385 0.260372 4.00869 66.7168 2.95774 21.1184 1.08484 -0.885591 1.02549 6.25283 1636.12 -26.8289 549.402 -10.1757 -24.2419 -9.78361 185.948 538.091 12.1871 173.648 6.76755 -0.45637 3.29803 52.9031 527.726 1686.07 -0.147664 0.121861 -0.469893 -0.722154 -1.2689 0.822263 -2.61982 -0.350644 -1.01613 -0.0852574 -0.517785 5.26382 0.0505118 1.92215 0.173972 1.24321 17.727 -1.77907 5.9509 -0.562222 3.97685 -27.4756 1.53123 -6.25339 -4.3735 -4.50227 89.0741 -0.554575 32.7092 0.0242843 20.6579 -34.9031 -3.131 -12.924 -1.15037 -0.817031 -1.12719 -5.21205 169.917 1.09078 60.2753 0.375921 3.82642 0.348357 22.4933 -501.163 33.0719 -168.36 10.3079 9.68808 10.2271 -56.9674 -784.438 25.8936 -206.573 18.0488 -85.925 13.7603 -31.4874 -413.463 -790.966 -0.142507 0.121084 -0.459171 -0.699882 -1.23803 0.800723 -2.53783 -0.340934 -0.98483 -0.0828507 -0.501529 5.17393 0.0491203 1.88759 0.169247 1.22002 17.2796 -1.72975 5.80072 -0.546441 3.87578 -26.6719 1.48943 -6.06578 -4.25209 -4.36884 86.759 -0.539012 31.8542 0.0240464 20.1165 -33.853 -3.0443 -12.5381 -1.11851 -0.794001 -1.09598 -5.05833 166.414 1.06073 59.0079 0.365565 3.72247 0.338763 22.0049 -488.109 32.1551 -163.975 10.022 9.41576 9.94354 -55.484 -761.909 25.1878 -200.58 17.5531 -83.54 13.3832 -30.5227 -401.275 -764.69 0.449312 -0.428852 1.52721 2.13542 0.818109 -1.32025 7.92945 0.161679 2.6043 0.237732 1.67489 -18.1366 0.0250678 -6.5636 0.0546222 -4.12642 -63.0075 1.69469 -20.2307 2.12032 -10.8428 81.751 5.70373 25.2644 5.10823 15.6535 -54.6178 5.65395 -20.2228 2.84471 -13.4889 105.203 1.60888 34.8197 0.393797 2.36908 0.504038 11.3476 -571.889 0.413685 -201.665 0.19889 0.934677 0.170863 -74.7461 1946.45 -30.7847 633.816 -11.0662 -39.0373 -10.4666 201.047 2349.82 135.26 749.823 35.3648 117.944 37.7018 223.971 1241.43 2049 0.430557 -0.431911 1.49957 2.06261 0.819064 -1.29194 7.65394 0.156918 2.51338 0.230726 1.61702 -17.9473 0.024191 -6.48645 0.052766 -4.07511 -61.5641 1.64585 -19.7714 2.05946 -10.6042 79.2247 5.53707 24.4758 4.96005 15.1653 -53.8876 5.49211 -19.9248 2.76212 -13.2732 101.795 1.56181 33.689 0.382014 2.29973 0.489159 10.9769 -562.612 0.398403 -198.272 0.192148 0.901594 0.164876 -73.411 1898.75 -29.893 618.339 -10.7471 -37.9121 -10.1637 196.177 2279.71 131.347 727.351 34.324 114.548 36.5975 217.18 1202.67 1967.69 0.0124547 0.01127 0.0904967 -0.174949 0.0510495 -0.0329178 0.214718 0.0365001 0.0839879 0.0479126 0.0277734 0.47153 -0.306299 0.188879 -0.28711 0.104827 -3.95905 -0.0100745 -1.29065 -0.366579 -0.736718 -6.69252 -1.95151 -2.43736 -1.10329 -1.3093 -3.41237 2.02538 -1.46584 1.29178 -1.06671 2.77356 0.318636 1.03455 0.141828 0.418114 0.144872 0.426837 14.7575 -6.37795 5.58216 -2.05084 -5.97766 -2.16646 2.30489 129.945 0.550815 42.776 0.116429 8.3152 0.204924 13.9296 -192.042 -39.3411 -68.218 -16.1409 -22.4808 -15.1122 -25.7213 31.8381 128.301 0.0121805 0.0111317 0.0877944 -0.16992 0.0493475 -0.0318968 0.209366 0.0354875 0.0818607 0.0465832 0.0271281 0.46206 -0.297772 0.184842 -0.279117 0.102643 -3.84486 -0.00976346 -1.25338 -0.356352 -0.715398 -6.50321 -1.89711 -2.3685 -1.07252 -1.27222 -3.308 1.96904 -1.42191 1.25585 -1.03513 2.70175 0.309795 1.00757 0.137892 0.406513 0.14085 0.415574 14.423 -6.2004 5.45223 -1.99375 -5.81125 -2.10615 2.24924 126.241 0.534815 41.5561 0.112972 8.08322 0.199009 13.532 -186.639 -38.2445 -66.2999 -15.691 -21.854 -14.691 -24.9988 30.9984 125.001 0.0812833 0.122672 0.376406 -1.05168 -0.247384 0.347716 1.36019 -0.0207881 0.442271 -0.0206192 0.26571 5.38122 0.0384909 1.71437 0.0236257 0.986404 -16.5387 -0.649281 -5.20564 -0.638499 -2.92731 -37.8888 3.99517 -13.0241 2.09839 -8.37015 17.6894 -0.319239 5.10608 -0.611189 2.62524 16.9296 -0.170399 5.55331 -0.0570361 -0.155447 -0.0607959 1.7902 174.528 0.83413 56.4782 0.282725 0.574336 0.259237 17.6901 547.653 14.8245 175.818 5.07885 14.8001 5.10415 54.1643 -1025.2 67.2776 -349.146 20.8312 33.0341 22.3493 -121.12 186.916 1002.27 0.0830541 0.129712 0.355296 -1.01395 -0.257621 0.344124 1.35586 -0.0202073 0.441144 -0.0199641 0.265052 5.45669 0.0374596 1.74173 0.0232291 1.00407 -15.8454 -0.630796 -4.98291 -0.620031 -2.79896 -36.6868 3.88735 -12.6124 2.04282 -8.10755 17.8013 -0.309571 5.16569 -0.592423 2.67368 16.737 -0.165638 5.4917 -0.0554425 -0.150445 -0.0590966 1.7714 174.523 0.811776 56.5239 0.275144 0.563975 0.252304 17.737 527.306 14.4029 169.22 4.93455 14.3729 4.95923 52.0858 -994.105 65.4646 -338.573 20.271 32.1645 21.7469 -117.464 184.029 989.935 -0.00769187 -0.00659642 -0.0574729 0.107896 -0.0339589 0.0230285 -0.140512 -0.0322645 -0.0267987 -0.0968127 -0.00336938 -0.289396 -0.255648 -0.0975984 -0.444088 -0.0551903 2.17434 0.161491 0.840476 0.551184 0.495048 4.11799 -0.223195 1.12606 0.0781014 0.543537 2.29581 0.443774 0.912887 0.303182 0.631285 -1.90915 -0.292895 -0.457409 -0.0837664 -0.876297 -0.0737613 -0.0283855 -9.3082 -5.42441 -3.12746 -1.818 -9.42138 -1.85194 -1.05656 -61.8406 -3.20387 -22.9024 -1.24965 -10.6106 -1.47581 -9.17528 118.025 -3.58358 34.7675 -3.06825 1.99178 -2.59709 8.28611 -23.0102 -87.5328 -0.00785924 -0.0073069 -0.0550882 0.104114 -0.0315839 0.021957 -0.140059 -0.031384 -0.0272103 -0.0941571 -0.00397475 -0.300339 -0.248609 -0.101219 -0.431852 -0.0574624 2.09918 0.156933 0.812162 0.535867 0.478198 3.98898 -0.217304 1.08981 0.0757511 0.525351 2.18332 0.431522 0.871306 0.294742 0.604019 -1.88736 -0.284901 -0.455171 -0.0814843 -0.85226 -0.0717566 -0.0311222 -9.4528 -5.27505 -3.17507 -1.76795 -9.16179 -1.80095 -1.0721 -59.8464 -3.11353 -22.1732 -1.21451 -10.3158 -1.43444 -8.88884 114.474 -3.48981 33.7091 -2.98541 1.93309 -2.5272 8.02371 -22.6539 -86.6578 0.197366 0.0387802 1.11643 0.483562 0.372744 -1.16447 3.46088 -0.0581955 1.05378 0.0850537 0.589539 1.61594 0.00554723 0.342461 0.290664 -0.0374063 -45.4553 -0.831551 -14.9848 0.0523156 -8.68725 19.8518 0.871488 5.38538 0.696344 2.5697 -24.3449 1.03359 -8.08094 0.931875 -5.31751 45.5386 -0.429174 14.3246 -0.168284 0.86854 -0.204244 4.18283 50.8125 0.11674 12.8295 0.039084 6.12804 0.0546715 1.41892 1387.74 20.4555 459.581 7.23363 2.56727 5.92923 151.171 611.53 21.277 179.551 7.67052 17.1055 6.22437 43.815 532.692 1653.59 0.191202 0.0362774 1.08625 0.468524 0.364394 -1.13222 3.35793 -0.0565788 1.02228 0.0826089 0.571835 1.54069 0.00539033 0.322891 0.282423 -0.0422995 -44.1987 -0.808267 -14.5707 0.0506198 -8.44742 19.2626 0.846395 5.22366 0.67628 2.49118 -23.7281 1.00432 -7.87664 0.905365 -5.18181 44.2067 -0.41729 13.9047 -0.163613 0.843634 -0.198558 4.05955 48.7546 0.113438 12.259 0.0379786 5.9543 0.0531254 1.30905 1349.09 19.8818 446.784 7.03074 2.49916 5.76314 146.963 593.67 20.6662 174.281 7.45009 16.6142 6.04501 42.5096 517.243 1604.58 0.00273807 0.00772068 -0.0124604 -0.0113218 0.0942524 -0.0381149 0.0479027 -0.0148388 0.0163716 -0.00818105 0.00916737 0.344501 -0.12638 0.115476 -0.109376 0.0662026 0.537644 0.00211334 0.18996 -0.270009 0.146992 -0.381012 0.817866 -0.13305 0.289913 -0.0762255 -6.77863 -0.00192102 -2.14456 -0.00697911 -1.2424 0.613704 -0.125148 0.208186 -0.0413614 -0.0686948 -0.0413397 0.0722796 11.2814 -2.72916 3.77649 -0.902801 -2.36048 -0.921762 1.27218 -17.1706 -0.0627159 -5.95405 -0.115092 5.68067 -0.0860001 -2.14285 -9.73108 13.9785 -3.35515 4.83052 4.93557 4.75239 -1.18414 6.94829 47.6918 0.00305358 0.00850861 -0.0130992 -0.0102243 0.0900309 -0.0364949 0.0498949 -0.0144346 0.017028 -0.00795341 0.00958522 0.356707 -0.12295 0.119539 -0.106399 0.0687427 0.543729 0.00212024 0.191708 -0.262581 0.147183 -0.357143 0.795835 -0.124896 0.282186 -0.0714026 -6.53471 -0.00183374 -2.06633 -0.00670673 -1.19659 0.624853 -0.121739 0.211832 -0.0402344 -0.0667831 -0.040213 0.0734351 11.4411 -2.65508 3.82954 -0.878293 -2.29622 -0.89674 1.28968 -17.1423 -0.0623738 -5.93859 -0.112432 5.52439 -0.084115 -2.13357 -9.23538 13.6019 -3.18633 4.70041 4.80403 4.62434 -1.12572 6.99454 47.935 -32 0.0441351 0.0751344 0.087785 -0.802213 0.0543429 0.728322 0.805549 0.0614041 0.247955 0.0188075 0.134127 3.38151 0.187884 1.01617 0.0711599 0.548165 -3.19222 -0.450446 -0.885359 0.320245 -0.278471 -30.7995 -0.32373 -10.678 0.266056 -6.24608 -3.5385 2.50185 -0.382219 2.37836 -0.0236475 10.8147 0.554951 3.42604 0.192801 0.179132 0.184345 1.01843 111.016 4.07543 34.6247 1.39234 1.568 1.34547 9.92764 88.9008 8.72189 26.3243 2.86657 -5.71871 3.12211 6.68659 -888.943 -8.83261 -305.427 -2.55198 1.75805 -2.73821 -108.537 128.445 652.241 0.0480216 0.0854951 0.0745566 -0.76898 0.0320888 0.71397 0.828572 0.0598392 0.256239 0.018441 0.139599 3.55673 0.182823 1.07776 0.0694161 0.587013 -2.90132 -0.436138 -0.793011 0.313446 -0.229429 -29.7357 -0.312919 -10.3112 0.261146 -6.03005 -2.69271 2.4338 -0.121073 2.31407 0.12786 10.9175 0.540786 3.46561 0.187868 0.175541 0.179645 1.03528 113.752 3.96565 35.6049 1.35484 1.52948 1.30926 10.3006 82.6411 8.44596 24.3232 2.77514 -5.59915 3.0241 6.07327 -860.291 -8.55267 -295.608 -2.46972 1.75641 -2.65028 -105.068 128.458 655.348 0.553264 -1.09825 -0.209091 0.642521 1.43428 1.61302 9.86345 0.445743 3.79548 0.667543 2.54742 -46.151 1.07192 -14.7483 0.520355 -8.45902 8.38198 -0.89725 2.53303 -0.863023 1.21659 24.4357 3.94371 10.468 3.39025 7.55762 -96.4385 1.83193 -31.2793 0.829257 -18.3375 131.879 4.20716 48.6103 1.5661 6.2853 1.68803 19.3357 -1454.58 22.0639 -471.861 7.03124 10.3846 7.08497 -148.689 -251.972 17.1387 -78.813 4.88861 16.5609 5.03455 -22.8217 696.951 80.9023 277.439 32.3418 68.8458 32.61 124.031 1567.35 688.255 0.538005 -1.06759 -0.203483 0.624883 1.39418 1.56839 9.59065 0.433385 3.69047 0.649035 2.47692 -44.8669 1.04219 -14.3379 0.505928 -8.22357 8.15334 -0.872328 2.46405 -0.839054 1.18363 23.7614 3.83443 10.1788 3.29629 7.34874 -93.7531 1.78116 -30.4082 0.806284 -17.8267 128.228 4.09052 47.2644 1.52268 6.11104 1.64123 18.8002 -1414.15 21.4521 -458.745 6.83626 10.0967 6.8885 -144.555 -245.06 16.6626 -76.6528 4.75277 16.101 4.89467 -22.1973 677.687 78.6602 269.766 31.4454 66.9377 31.7062 120.598 1523.94 669.501 7.8437e-06 5.09207e-06 6.81957e-05 -0.000131163 5.16303e-05 -3.04614e-05 0.000151957 0.119871 0.00372817 0.153382 0.0220888 0.000273656 0.181293 -0.00492991 0.32807 0.0772987 -0.00238001 -0.456582 -0.0509309 -0.426339 -0.015317 -0.00499811 -2.02376 -0.164055 -1.53252 -0.0128152 -0.0035752 -0.305386 -0.231323 -0.166037 -0.0319714 0.00211256 1.08821 0.0340896 0.354133 1.39243 0.365991 0.0333972 0.00943856 3.91171 -0.105193 1.2696 7.07868 1.3083 -0.101895 0.0629255 8.08932 0.909244 3.03109 7.55338 2.93955 0.8841 -0.143655 -38.8893 -3.16842 -14.1057 -29.4497 -13.6352 -3.15322 0.0258332 0.0977406 9.70369e-06 9.88257e-06 6.22874e-05 -0.000123194 4.19778e-05 -2.74592e-05 0.000166639 0.1166 0.00363273 0.149197 0.0214899 0.00037255 0.176347 -0.00475992 0.319118 0.0752108 -0.00224336 -0.444122 -0.0495172 -0.414705 -0.0148842 -0.00477737 -1.96854 -0.159551 -1.4907 -0.0124485 -0.00318019 -0.297052 -0.224912 -0.161505 -0.0310392 0.00222585 1.05852 0.0332165 0.344471 1.35444 0.356004 0.0325049 0.0114759 3.80498 -0.101557 1.23496 6.88552 1.2726 -0.0988588 0.0599381 7.86857 0.88401 2.94837 7.34726 2.85933 0.859834 -0.138114 -37.8281 -3.08142 -13.7208 -28.6461 -13.2631 -3.067 0.02668 0.103839 -0.170049 -0.145445 -1.19564 0.311545 1.42606 0.264519 -2.84025 0.0527943 -0.973725 0.0634064 -0.55649 -6.25148 0.0295326 -2.02006 0.129492 -1.07101 51.8922 0.954441 17.2369 0.470073 10.2213 11.2964 0.699958 3.65986 0.448459 2.62984 -98.051 -0.493672 -33.4497 0.362834 -20.0123 -35.5756 0.434364 -12.0894 0.148716 0.49243 0.13794 -4.18324 -201.459 0.625858 -65.8085 0.187237 2.69749 0.171968 -21.0059 -1689.21 -22.0223 -562.386 -7.97622 -12.0135 -7.03084 -187.203 307.24 13.4488 100.846 4.80615 8.84816 4.75558 32.3572 -396.08 -1746.58 -0.165469 -0.141715 -1.16238 0.302716 1.38718 0.257069 -2.76283 0.0513377 -0.947175 0.0616548 -0.541326 -6.08511 0.0287174 -1.96637 0.125913 -1.04268 50.4549 0.928104 16.7594 0.457089 9.93817 10.9806 0.680622 3.55747 0.436061 2.55642 -95.3623 -0.48007 -32.5324 0.352801 -19.4635 -34.6021 0.42238 -11.7585 0.144614 0.478826 0.134135 -4.06872 -196.033 0.608581 -64.0368 0.182068 2.62294 0.16722 -20.441 -1642.49 -21.4147 -546.831 -7.75613 -11.6818 -6.83684 -182.025 298.689 13.0773 98.0382 4.6734 8.60359 4.62424 31.4559 -385.22 -1698.83 0.00108951 0.00325123 -0.0171149 -0.0349957 0.30138 -0.141358 0.0199343 -0.00818684 0.00388906 -0.0156804 -0.00130063 0.14923 0.0538949 0.0349821 0.031288 0.00446326 0.720614 0.710691 0.264184 0.966471 0.203866 -1.25712 -1.22972 -0.408058 -0.461597 -0.274889 -21.3114 1.61059 -6.92824 0.624721 -4.24987 0.260311 -0.0696046 0.0633773 -0.0245328 -0.133204 -0.0228324 0.00534407 4.92474 1.16255 1.32376 0.401445 0.676174 0.391721 0.228025 -22.5787 -14.8234 -8.04015 -4.98508 -20.1522 -4.84501 -3.00758 -33.9814 -22.3676 -11.1393 -7.81911 -8.45354 -7.87617 -3.59483 2.98627 20.7222 0.00138374 0.0039838 -0.017438 -0.0333472 0.291758 -0.137035 0.0221445 -0.00796092 0.00470292 -0.0152443 -0.000709375 0.162858 0.052417 0.0399357 0.0304433 0.00789566 0.71733 0.691259 0.262464 0.940032 0.20162 -1.21019 -1.19578 -0.392707 -0.448792 -0.26484 -20.6787 1.56653 -6.72211 0.607725 -4.12359 0.276622 -0.0676838 0.0694691 -0.023856 -0.129499 -0.0222022 0.00781637 5.17183 1.13067 1.41497 0.390437 0.657918 0.380981 0.264364 -22.3022 -14.4181 -7.93455 -4.84877 -19.6009 -4.71254 -2.96383 -32.8244 -21.7502 -10.7586 -7.6033 -8.21907 -7.65883 -3.47105 3.10383 21.436 0.20018 -0.0693457 0.928583 0.777895 0.945462 -1.25064 3.55595 -0.0173998 1.19951 0.058841 0.825552 -3.00987 -0.100167 -0.790656 0.0993477 -0.213231 -34.7195 0.797953 -12.1671 1.02034 -6.65132 29.2897 2.0553 9.1668 1.02829 5.43839 -67.7798 0.313757 -22.5417 0.760176 -13.4396 47.4029 -0.100767 15.9521 -0.0570435 0.575698 -0.0219309 5.38796 -97.5836 -2.17394 -27.9562 -0.706379 2.11843 -0.686931 -6.32336 973.362 -11.3205 336.223 -3.0781 -16.3104 -3.75842 119.977 827.384 41.094 264.765 12.5921 22.7125 14.1069 81.0859 561.778 1415.26 0.193993 -0.0691055 0.904511 0.755067 0.922249 -1.21705 3.45215 -0.0169425 1.1645 0.0572039 0.80163 -2.96309 -0.0974295 -0.780921 0.0965909 -0.214592 -33.7925 0.77573 -11.8418 0.992077 -6.47411 28.4575 1.99859 8.90578 0.999702 5.28343 -66.0165 0.305089 -21.9554 0.739151 -13.0902 46.0462 -0.0981838 15.4956 -0.0555385 0.559699 -0.0213912 5.2338 -95.6772 -2.11452 -27.4467 -0.687077 2.05964 -0.668162 -6.23606 947.121 -11.0039 327.154 -2.99175 -15.8579 -3.6533 116.737 804.134 39.9604 257.318 12.2447 22.0822 13.7178 78.8003 545.86 1373.54 -0.00316895 -0.00883272 0.0127175 0.0324127 -0.183405 0.0781894 -0.0580679 0.0333458 -0.0218279 0.0652649 -0.0109485 -0.397254 0.0784345 -0.140787 0.276465 -0.0698248 -0.497266 -0.413437 -0.165028 -0.477221 -0.150415 1.14792 1.13364 0.377633 0.740104 0.222896 13.4059 -0.122784 4.30041 -0.0542611 2.42693 -0.775861 0.292407 -0.280604 0.0926972 0.572537 0.0995842 -0.107621 -13.0699 1.69847 -4.54016 0.538259 5.98586 0.584701 -1.63424 14.3609 7.93053 4.78161 2.86103 9.14241 2.71803 1.60523 30.6632 20.2977 10.1394 6.66168 13.2802 6.88165 3.3321 -9.15198 -59.0642 -0.00361533 -0.00990592 0.0135303 0.0304527 -0.176214 0.0753975 -0.0611716 0.032431 -0.0228001 0.0634785 -0.0115984 -0.414934 0.0763004 -0.146467 0.268937 -0.0736439 -0.505907 -0.402369 -0.167967 -0.464392 -0.150892 1.09749 1.10282 0.360945 0.719927 0.212967 12.9612 -0.119933 4.15672 -0.0531352 2.34483 -0.79594 0.284385 -0.286741 0.0901519 0.556866 0.0968525 -0.109311 -13.3321 1.65226 -4.6229 0.52361 5.82287 0.568795 -1.65875 14.3944 7.71822 4.79365 2.78438 8.89664 2.64523 1.60943 29.4872 19.7458 9.74934 6.48057 12.9182 6.69456 3.2032 -9.26518 -59.6603 -0.113884 -0.130336 -0.704596 0.719339 0.346389 0.135315 -1.96791 0.0472508 -0.616502 0.0643464 -0.329942 -5.70766 -0.0120321 -1.65463 0.0927653 -0.769591 28.5182 1.17492 8.86003 1.14334 4.91008 27.0396 -1.72419 8.99571 -0.735212 5.60176 -25.5027 0.384617 -9.05942 1.01604 -5.43573 -25.3682 0.39252 -8.13852 0.119312 0.531801 0.140984 -2.48056 -185.284 -0.297068 -56.471 -0.0763256 1.94742 -0.0287327 -15.2039 -867.471 -25.0905 -276.988 -8.53503 -24.8884 -8.30661 -84.3724 763.722 -29.1247 254.525 -8.18996 -11.0504 -8.74076 84.865 -290.3 -1337.72 -0.114308 -0.13574 -0.676416 0.691358 0.352021 0.126737 -1.94388 0.0458876 -0.609669 0.06248 -0.327017 -5.74296 -0.0118153 -1.67345 0.0900264 -0.78725 27.5497 1.1414 8.55464 1.11044 4.73772 26.1362 -1.67808 8.6949 -0.716354 5.41536 -25.3481 0.373567 -8.99283 0.986679 -5.39642 -24.9252 0.381184 -8.00034 0.115855 0.516355 0.136917 -2.44141 -184.301 -0.291339 -56.2939 -0.0750917 1.88984 -0.02881 -15.2478 -839.761 -24.3755 -268.079 -8.29159 -24.1738 -8.06984 -81.6172 739.608 -28.3497 246.485 -7.97399 -10.7733 -8.50953 82.1824 -284.47 -1314.7 0.0692846 0.0455313 0.597822 0.504805 -0.58507 -0.669617 1.19487 -0.112264 0.426992 0.0617766 0.254573 1.85002 1.02441 0.565448 0.643006 0.376168 -25.5366 -1.47925 -8.63902 0.842579 -5.44574 19.7996 12.3777 5.98035 8.16788 3.34244 39.7549 3.2911 13.3463 3.6282 8.14487 15.5316 -0.953406 5.44079 -0.416096 0.565562 -0.350404 1.99488 57.4118 21.4148 18.084 7.21331 13.4478 7.21419 5.30814 816.967 33.5969 275.237 9.93484 -15.4944 10.7543 93.6044 583.333 249.504 183.843 91.0732 165.208 85.4363 53.0301 179.68 656.807 0.0653158 0.0393798 0.586057 0.486078 -0.560724 -0.653679 1.14378 -0.109195 0.409111 0.0599478 0.243821 1.69638 0.995599 0.515579 0.624891 0.345146 -24.9275 -1.43863 -8.43253 0.818025 -5.31467 19.1549 12.0282 5.78206 7.93698 3.22984 38.3702 3.19873 12.8814 3.5262 7.86168 14.9435 -0.927357 5.23697 -0.404675 0.548865 -0.340833 1.92157 53.6774 20.8126 16.8668 7.01048 13.069 7.01134 4.92135 796.349 32.6732 268.284 9.6623 -15.04 10.4586 91.236 565.223 242.46 178.089 88.5009 160.539 83.0229 51.3332 173.318 630.728 0.299937 -0.26583 0.959591 1.24806 1.29729 -1.10122 5.32158 0.0262492 1.8386 0.189103 1.20066 -11.4774 0.0375447 -3.41545 -0.127469 -1.96922 -36.2003 0.75994 -12.2756 1.39168 -6.82705 47.4784 4.40459 17.6518 3.2794 11.0189 -91.1407 1.41842 -29.8901 -0.17932 -17.5488 70.8985 0.263209 24.2488 0.0786353 1.80112 0.0510965 8.43559 -370.439 0.794091 -114.745 0.270251 -2.93271 0.239739 -32.5555 1023.41 -13.4079 346.128 -5.20528 -24.3727 -4.89143 118.099 1355.47 89.4888 487.278 32.8307 67.0301 31.7518 186.171 839.871 1544.73 0.289497 -0.263662 0.937598 1.20894 1.26987 -1.07316 5.15534 0.025499 1.78136 0.183775 1.16358 -11.2714 0.0364951 -3.35818 -0.124119 -1.93714 -35.2847 0.738693 -11.9649 1.35272 -6.65606 46.0778 4.28168 17.1343 3.18781 10.6963 -88.9168 1.37874 -29.1627 -0.175228 -17.1233 68.7682 0.255715 23.5213 0.0763862 1.75044 0.0496131 8.18317 -362.586 0.771888 -112.371 0.262695 -2.85535 0.233027 -31.9224 996.723 -13.0328 337.097 -5.05981 -23.6899 -4.75468 115.017 1316.31 86.993 473.243 31.9157 65.1592 30.8666 180.834 815.136 1493.21 0.708035 -1.74367 -0.78924 3.7375 7.24155 -0.3847 12.5059 1.0162 4.64946 1.04524 3.2863 -73.287 0.86442 -23.8399 0.0705095 -14.0577 32.2983 3.0248 10.9011 2.35804 5.75217 143.157 4.21196 49.8256 7.43713 32.818 -480.419 -4.32485 -159.113 -3.44458 -96.2539 165.969 9.27856 59.7322 3.13642 9.67262 3.42877 22.8194 -2306.19 17.6698 -757.089 5.6523 0.633591 5.7382 -244.587 -995.069 -64.3242 -334.915 -22.9896 -50.8608 -22.1219 -113.252 4115.54 126.138 1420.34 44.4737 177.639 48.351 503.609 1958.76 -267.801 0.680832 -1.71334 -0.749736 3.61754 7.06939 -0.383992 12.0923 0.987713 4.49809 1.01578 3.18148 -71.6338 0.840258 -23.3055 0.0681435 -13.7441 31.0406 2.93874 10.4776 2.29016 5.5186 138.876 4.08487 48.3387 7.22308 31.8433 -468.054 -4.21137 -155.022 -3.35374 -93.7779 160.776 9.01855 57.8777 3.04849 9.40022 3.3327 22.1196 -2250.21 17.1758 -738.758 5.49426 0.607386 5.57776 -238.697 -960.037 -62.4956 -323.138 -22.3376 -49.3993 -21.4935 -109.275 3995.51 122.445 1378.95 43.1681 172.564 46.9395 488.952 1899.23 -289.923 -0.173978 -0.143991 -1.23738 0.247493 1.52434 0.318875 -2.98862 0.0313731 -0.901094 0.0726559 -0.510151 -5.96374 0.142421 -1.87325 0.00683962 -1.15125 54.2019 0.391271 18.7194 -0.29332 11.1186 9.50108 2.51166 3.19196 1.34129 2.39201 -101.941 3.1728 -33.758 1.02334 -19.9863 -38.5585 0.208043 -12.0782 0.107676 0.546068 0.0950869 -3.46046 -186.018 2.91076 -59.6464 0.900324 0.0800571 0.983501 -18.2978 -1779.78 -13.0913 -608.854 -5.7832 2.40986 -4.14228 -213.632 272.953 50.9094 91.8221 19.5136 27.6173 17.9501 31.243 -442.354 -1736.74 -0.167688 -0.136476 -1.20664 0.243827 1.47629 0.312104 -2.89298 0.0305604 -0.87182 0.0707112 -0.493403 -5.7247 0.138526 -1.79672 0.00672324 -1.10456 52.7743 0.380999 18.2256 -0.284614 10.8256 9.29831 2.4437 3.12392 1.30529 2.33833 -98.9157 3.08475 -32.7556 0.99516 -19.3922 -37.3782 0.202773 -11.7059 0.104874 0.531537 0.0926353 -3.35187 -179.319 2.83117 -57.4783 0.875721 0.0793701 0.956597 -17.6187 -1732.02 -12.7405 -592.504 -5.62662 2.33088 -4.03126 -207.888 266.537 49.5298 89.6646 18.9846 26.8741 17.464 30.5094 -429.121 -1682.99 0.00959517 0.0158747 0.0194064 -0.178851 0.029572 0.161803 0.161962 -0.000381278 0.0523956 -0.0115975 0.0300284 0.704515 0.107442 0.22697 0.0415129 0.130345 -0.834658 0.55338 -0.274991 0.899824 -0.142294 -6.44094 0.776092 -2.15055 1.10576 -1.35398 -2.01713 1.69659 -0.503997 1.93875 -0.265537 2.02156 -0.0029843 0.660948 -0.00191769 -0.0940429 -0.00308808 0.211886 22.935 2.30791 7.4769 0.767702 0.900203 0.757059 2.3819 27.4374 -12.2234 9.07767 -4.09297 -19.8794 -4.10952 2.97328 -174.258 13.187 -58.1998 4.34868 19.1374 4.2773 -19.4625 22.3509 124.334 0.0101377 0.0175339 0.0167109 -0.172161 0.0253261 0.15855 0.164168 -0.000369149 0.0531772 -0.0112604 0.0305417 0.73012 0.104488 0.235727 0.0404204 0.135775 -0.763845 0.538254 -0.251458 0.87521 -0.128777 -6.23167 0.755162 -2.08067 1.07575 -1.31024 -1.84099 1.65002 -0.449812 1.88573 -0.233921 2.02097 -0.00288865 0.661125 -0.00186039 -0.0913072 -0.0029981 0.212191 23.2696 2.24445 7.59318 0.746593 0.876501 0.736244 2.42378 25.6233 -11.8893 8.47446 -3.98109 -19.3356 -3.99717 2.7734 -168.883 12.8318 -56.4044 4.23163 18.6183 4.16213 -18.862 22.1904 123.982 0.0789962 0.0996675 0.450338 -0.734557 0.263986 -0.238512 1.44668 -0.0502414 0.457017 -0.0384808 0.261415 4.34611 -0.0223288 1.59033 0.0263282 0.98828 -17.0026 -0.520341 -6.10132 -0.386414 -3.269 -27.9921 2.21862 -8.8295 1.30968 -5.43602 -17.7328 -0.330438 -6.53648 0.168825 -4.06924 19.6724 -0.434242 6.34853 -0.161664 -0.316608 -0.130565 1.96533 139.518 -0.436081 49.5202 -0.132792 0.602992 -0.154822 18.4846 483.243 10.9567 170.038 4.17137 8.48576 3.97829 62.6776 -801.863 37.7777 -258.66 11.5427 21.6566 11.6761 -79.9234 237.199 1014.03 0.0815055 0.107941 0.428044 -0.70435 0.23894 -0.226545 1.44906 -0.0487338 0.458625 -0.0372241 0.262827 4.45999 -0.0215276 1.62443 0.025822 1.00788 -16.3462 -0.504724 -5.86969 -0.374408 -3.1394 -27.0297 2.1607 -8.52185 1.27595 -5.24664 -16.6366 -0.321238 -6.15365 0.16509 -3.83532 19.5111 -0.421166 6.30161 -0.156841 -0.306113 -0.126583 1.95458 140.627 -0.420123 49.8077 -0.127792 0.591026 -0.149216 18.5266 466.353 10.6305 164.145 4.04819 8.22612 3.86043 60.5372 -776.104 36.7985 -250.299 11.2467 21.1051 11.3759 -77.3011 234.096 1005.08 0.00111418 0.00102343 0.00811179 -0.0174838 0.00515713 -0.00253356 0.0195578 0.0755813 0.00200378 0.140801 -0.00576569 0.0430731 0.0220072 0.0297151 0.400402 0.0272688 -0.330137 -0.183803 -0.113119 -0.281484 -0.045805 -0.718254 -1.60205 -0.131472 -0.860245 0.0587354 -0.33625 0.762607 -0.468226 0.638727 -0.404233 0.257433 0.663633 0.0463107 0.214425 1.23612 0.228209 -0.0116391 1.35895 0.462773 0.776389 0.146064 8.42011 0.184227 0.464032 10.0777 3.76624 3.42465 1.28791 5.75487 1.44183 1.1863 -22.1306 -33.0307 -5.19617 -12.7787 -17.7721 -12.1349 -0.0569557 3.01187 11.9667 0.00108394 0.000997476 0.00787971 -0.0169869 0.00500681 -0.00246058 0.0190161 0.0734458 0.0019508 0.136823 -0.00560057 0.0419184 0.0213854 0.0288963 0.389088 0.0265108 -0.320751 -0.178609 -0.109903 -0.27353 -0.0444989 -0.697899 -1.55679 -0.127737 -0.835937 0.0570883 -0.326599 0.741059 -0.454946 0.620679 -0.39278 0.250255 0.644882 0.045034 0.208366 1.20119 0.221761 -0.0112995 1.32186 0.449697 0.754891 0.141937 8.1822 0.179021 0.451067 9.79173 3.65981 3.32749 1.25152 5.59226 1.40109 1.15265 -21.5041 -32.0974 -5.04894 -12.4177 -17.2699 -11.792 -0.0552043 2.9276 11.6333 -0.0912179 -0.12792 -0.48463 1.01531 0.389918 -0.283186 -1.56413 0.0230856 -0.462699 0.0452036 -0.270332 -5.68294 0.012328 -1.60432 0.0791498 -0.886143 20.3541 0.695689 7.00493 0.584833 4.05649 34.6858 -0.880434 11.6274 -0.430938 7.32137 -28.6053 1.4101 -8.97959 1.77339 -4.66087 -19.9094 0.190563 -6.1477 0.0586771 0.369553 0.0616176 -1.71849 -185.839 0.249017 -55.7168 0.0866887 1.67058 0.0830382 -14.3391 -644.272 -15.3805 -219.534 -5.12064 -13.5172 -5.24208 -76.3882 890.393 -12.1936 298.649 -5.23188 -4.55983 -4.01524 101.029 -224.693 -1146.19 -0.0943128 -0.138698 -0.45755 0.976507 0.403169 -0.2839 -1.56874 0.0224295 -0.465874 0.0438938 -0.272524 -5.83665 0.0119095 -1.66359 0.0768132 -0.924039 19.5075 0.67592 6.7166 0.567403 3.88693 33.5524 -0.858461 11.2473 -0.421103 7.08358 -28.6904 1.37138 -9.02367 1.72414 -4.708 -19.7667 0.185141 -6.11377 0.0569995 0.358823 0.0598564 -1.71641 -187.45 0.240445 -56.4265 0.0837278 1.62116 0.0801589 -14.6929 -620.571 -14.9443 -211.501 -4.97532 -13.1175 -5.09366 -73.6212 862.95 -11.8955 289.443 -5.10142 -4.46783 -3.91697 97.9152 -221.954 -1137.07 -33 0.0024199 0.00469022 0.002628 -0.0984549 0.358347 -0.158846 0.0448395 -0.0270088 0.0225777 -0.0624312 0.0159274 0.214041 0.02364 0.103406 -0.137744 0.0900753 -0.0899954 0.842918 -0.177774 1.2773 -0.0940349 -3.78418 -1.24714 -1.24364 -0.609036 -0.792461 -25.8028 0.171085 -9.08014 0.107144 -5.80706 0.604875 -0.238864 0.269478 -0.0750951 -0.552815 -0.0797577 0.135997 7.05761 0.511689 3.04598 0.195175 -2.97285 0.188539 1.48586 2.45236 -15.8125 3.59203 -5.66157 -23.9642 -5.28159 3.07821 -109.26 -24.3443 -36.2239 -8.12597 -12.1467 -8.27636 -11.8248 7.20099 38.6395 0.00278244 0.00560658 0.00164666 -0.0948047 0.346711 -0.153978 0.0474083 -0.0262524 0.0232269 -0.0606952 0.0162593 0.230719 0.0229981 0.10809 -0.133923 0.0921289 -0.0704553 0.819811 -0.167156 1.24221 -0.0879612 -3.66176 -1.21256 -1.20325 -0.592022 -0.76692 -25.0277 0.166448 -8.80845 0.1043 -5.6341 0.621928 -0.232175 0.273321 -0.0729897 -0.537443 -0.0775237 0.136025 7.35061 0.497793 3.12472 0.189866 -2.8904 0.183413 1.49926 2.06457 -15.379 3.38569 -5.50634 -23.306 -5.13681 2.95718 -105.899 -23.6694 -35.1073 -7.90069 -11.8075 -8.04689 -11.4585 7.30145 39.3485 -0.564471 1.12135 0.211246 -0.657603 -1.44102 -1.65628 -10.0631 -0.296519 -3.65665 -0.594943 -2.43495 47.1228 -1.02359 15.4291 -0.464369 8.9742 -8.46748 2.09364 -2.55768 1.34408 -1.45523 -25.0084 -4.11894 -10.1062 -3.70506 -7.14757 96.8946 -2.91407 31.3655 -1.31377 18.5111 -134.547 -2.88178 -47.6717 -1.00369 -5.64496 -1.19784 -17.8414 1485.22 -21.0388 489.58 -6.75283 -9.19665 -6.85866 159.448 254.533 -41.105 79.5903 -13.2723 -26.1936 -13.3594 23.0155 -713.279 -84.3726 -272.396 -35.7244 -74.9342 -34.9628 -115.364 -1599.05 -699.099 -0.548863 1.09014 0.205492 -0.639465 -1.40088 -1.6104 -9.78438 -0.288298 -3.55537 -0.578446 -2.36751 45.8136 -0.995205 15.0004 -0.451493 8.72484 -8.23475 2.03556 -2.48745 1.30679 -1.4153 -24.3167 -4.00475 -9.8266 -3.60234 -6.94974 94.2013 -2.83328 30.4937 -1.27735 17.9966 -130.819 -2.80188 -46.3508 -0.97586 -5.48843 -1.16462 -17.347 1443.98 -20.4553 475.986 -6.56556 -8.94165 -6.66845 155.02 247.516 -39.9645 77.397 -12.9041 -25.4668 -12.9888 22.3819 -693.533 -82.0335 -264.854 -34.734 -72.8567 -33.9935 -112.169 -1554.74 -679.893 0.0371858 0.0317604 0.292138 -0.567637 0.174403 -0.0842047 0.687066 0.0357553 0.224658 0.0206956 0.0447869 1.43784 0.0826607 0.423267 0.0091545 0.0526379 -10.3059 0.0987645 -3.42637 0.0388596 -1.66407 -21.7621 0.565623 -7.36668 0.163365 -4.35571 -12.398 1.28706 -4.64844 0.990126 -2.96229 9.41 0.339183 3.09818 0.110819 0.19929 0.118135 1.00467 47.2614 1.78873 14.5484 0.580824 0.206345 0.595196 4.04147 273.472 -0.168951 91.0711 -0.250019 0.295701 -0.156476 30.2971 -626.762 8.67381 -211.308 3.09193 0.69178 2.59218 -72.0426 114.228 443.906 0.0387587 0.0370439 0.279117 -0.54667 0.159359 -0.0791984 0.691809 0.0348877 0.226366 0.0202154 0.0483154 1.5313 0.0804475 0.455976 0.0089768 0.0778206 -9.93521 0.0976256 -3.30298 0.038768 -1.60015 -21.0631 0.551297 -7.13047 0.160142 -4.21565 -11.6886 1.25302 -4.39765 0.963815 -2.8069 9.36649 0.330908 3.0848 0.108112 0.194619 0.115238 1.00103 48.835 1.74084 15.1063 0.565273 0.20227 0.579265 4.24988 264.425 -0.191908 88.0565 -0.252693 0.27047 -0.161536 29.293 -607.638 8.45842 -204.865 3.01495 0.696636 2.52867 -69.8499 113.047 442.73 -0.0873348 -0.079901 -0.549867 0.337823 -0.373142 0.58457 -1.46285 0.0467472 -0.508028 0.0624561 -0.323837 -3.46155 0.0525566 -1.22732 0.229299 -0.867778 23.8368 0.818696 7.85078 0.388734 4.60163 12.231 -1.02852 4.89716 -0.347814 2.91752 25.5797 0.482318 7.28769 -0.0540611 4.11313 -18.3402 0.386996 -6.28675 0.123185 0.502388 0.12077 -2.21163 -111.844 1.12418 -38.8735 0.354504 4.87852 0.356669 -14.0343 -775.64 -18.3679 -256.777 -6.40886 -9.26769 -6.06519 -84.4692 332.493 -17.8327 126.079 -6.3413 -5.53272 -5.98308 52.3773 -204.286 -918.327 -0.0859596 -0.0803557 -0.532016 0.326262 -0.358597 0.566988 -1.43113 0.0454533 -0.496897 0.0607067 -0.316644 -3.42319 0.0510999 -1.21253 0.222904 -0.855307 23.1212 0.795982 7.61477 0.377826 4.46295 11.853 -1.00046 4.74839 -0.338507 2.82866 24.728 0.468894 7.03767 -0.0528182 3.97001 -17.9064 0.376284 -6.13742 0.119775 0.488307 0.117427 -2.15867 -109.986 1.09302 -38.2107 0.344676 4.74244 0.34678 -13.7839 -752.984 -17.8584 -249.272 -6.23107 -9.00802 -5.89695 -81.9977 322.586 -17.3463 122.353 -6.16838 -5.3853 -5.8199 50.8483 -199.254 -896.982 -0.00108039 -0.00322257 0.0169432 0.0346425 -0.298303 0.139905 -0.0197522 0.0126069 -0.00744507 0.0428365 -0.00387474 -0.147821 0.0217965 -0.0495663 0.183849 -0.0249543 -0.713306 -0.331467 -0.18443 -0.59168 -0.084141 1.24448 0.971034 0.41356 0.481728 0.259563 21.0941 0.345119 7.13996 0.792158 4.51169 -0.257873 0.107206 -0.0933308 0.0355143 0.364216 0.0362944 -0.0361099 -4.87729 0.469951 -1.63262 0.16003 3.96387 0.164828 -0.55065 22.3489 6.93214 6.35457 2.55177 12.3532 2.33131 1.41718 33.6405 17.6963 11.2008 6.14968 8.8157 6.13775 3.7196 -2.95797 -20.523 -0.00136864 -0.00394013 0.0172557 0.0330169 -0.288791 0.135631 -0.0219144 0.0122597 -0.00814363 0.041655 -0.00431325 -0.161147 0.0211966 -0.0540059 0.178788 -0.0277559 -0.709906 -0.322443 -0.184792 -0.575528 -0.0851178 1.19815 0.944196 0.398138 0.468373 0.249983 20.4682 0.335489 6.92832 0.770263 4.37841 -0.2738 0.104253 -0.0984498 0.0345361 0.354171 0.0352948 -0.0376873 -5.11834 0.457017 -1.7129 0.155626 3.85477 0.160292 -0.577314 22.0721 6.74342 6.29303 2.48225 12.0159 2.26784 1.41634 32.4972 17.2073 10.8199 5.97972 8.57135 5.96815 3.59287 -3.07247 -21.2176 0.34108 -0.143064 1.69221 1.63514 0.131445 -1.63653 6.0492 0.160981 1.98896 0.0657903 1.21264 -6.26002 -0.0259268 -2.10088 -0.137074 -1.39897 -63.3125 2.91266 -21.5271 2.00541 -11.9269 61.5291 1.5203 19.3342 0.624866 11.4842 -9.65907 -0.367619 -3.78082 -1.32882 -3.00097 80.5963 1.52262 26.6639 0.47389 0.674227 0.491091 8.70485 -203.499 -0.587074 -68.1707 -0.211225 -3.00827 -0.225885 -22.8842 1775.35 -47.8773 600.911 -15.6318 -32.4448 -16.3386 206.316 1737.73 33.6363 557.533 9.0862 18.7909 11.1928 171.493 954.901 2312.98 0.32839 -0.147185 1.65269 1.58318 0.141204 -1.59532 5.85349 0.156457 1.92443 0.0638843 1.17333 -6.26171 -0.025285 -2.10114 -0.133439 -1.39545 -61.7032 2.83118 -20.9793 1.9492 -11.626 59.706 1.47738 18.7587 0.60609 11.1419 -9.87259 -0.357744 -3.83692 -1.29297 -3.01487 78.1195 1.47989 25.8434 0.460567 0.654828 0.477294 8.43611 -201.654 -0.572465 -67.5482 -0.205939 -2.92844 -0.220188 -22.6734 1729.01 -46.5348 585.217 -15.1937 -31.5326 -15.8807 200.923 1687.49 32.6905 541.38 8.82938 18.2443 10.8781 166.502 926.332 2235.7 -0.0238426 -0.0394162 -0.0500641 0.452606 -0.0629334 -0.408519 -0.433467 0.0535622 -0.139933 0.0695182 -0.0806574 -1.79607 0.127562 -0.548292 0.254794 -0.312693 1.84526 -0.828117 0.723358 -0.721322 0.326 16.1065 -0.0149294 5.44754 -0.0354497 3.2873 4.36344 -6.68277 1.56803 -4.28588 1.13184 -5.77724 0.466004 -1.88763 0.162719 0.60347 0.152243 -0.602581 -59.3349 2.75841 -18.696 0.955429 5.49638 0.885385 -5.48981 -52.2421 15.7204 -19.5128 5.3525 13.7042 5.09778 -7.85769 430.933 0.469966 145.159 -0.151375 0.252722 0.055497 49.3741 -68.0642 -349.054 -0.0264322 -0.0463274 -0.0416712 0.433765 -0.0477299 -0.40154 -0.450155 0.0520428 -0.145647 0.0675266 -0.0842263 -1.92032 0.124054 -0.591159 0.247674 -0.33894 1.66079 -0.806503 0.6587 -0.702407 0.289486 15.5526 -0.0151285 5.26068 -0.035215 3.17458 3.75035 -6.50456 1.36047 -4.17182 1.00187 -5.87056 0.452779 -1.92002 0.158107 0.58617 0.147916 -0.614259 -61.4744 2.68254 -19.4404 0.929163 5.34277 0.861025 -5.75926 -48.2569 15.3102 -18.123 5.21283 13.3449 4.96486 -7.35476 417.158 0.446449 140.524 -0.150796 0.232908 0.0503553 47.8014 -68.4156 -352.949 0.132129 0.146494 0.879703 -0.728172 -1.14146 0.0772398 2.27973 -0.0260904 0.847621 -0.0774332 0.553739 6.39712 0.0980277 2.40901 -0.045289 1.52263 -35.6327 -0.596614 -11.656 -0.780574 -6.74636 -27.377 1.81132 -8.83707 1.06708 -5.68802 83.3741 1.15923 27.9364 -1.71982 16.7539 29.3733 -0.209193 10.5669 -0.0574621 -0.64088 -0.0708711 4.03188 207.474 2.15198 75.16 0.80414 -0.92011 0.735881 29.0184 1084.15 13.6617 358.07 4.49373 17.9449 3.768 117.202 -773.305 30.7242 -252.612 9.06143 17.2697 9.79063 -80.7245 336.048 1532.32 0.131829 0.150906 0.847149 -0.700418 -1.124 0.079601 2.24516 -0.0253201 0.833721 -0.0752061 0.544196 6.40155 0.0954053 2.4029 -0.0438834 1.51695 -34.4761 -0.579273 -11.2761 -0.757855 -6.5249 -26.4731 1.76266 -8.54367 1.03887 -5.50102 81.5721 1.1272 27.3321 -1.6709 16.3922 28.8027 -0.202993 10.3556 -0.0557382 -0.622427 -0.0687676 3.94766 205.622 2.09436 74.378 0.782552 -0.891381 0.716182 28.649 1050.61 13.2665 346.971 4.36333 17.4251 3.65813 113.555 -749.092 29.9023 -244.682 8.8204 16.8172 9.52937 -78.1762 328.807 1503.01 -0.00193512 -0.00168309 -0.0141103 0.0259988 -0.00879291 0.00621459 -0.0336307 -0.0846767 0.00425928 -0.121893 0.0144068 -0.0703454 0.131725 -0.0752478 0.0640806 -0.0519299 0.601414 0.336556 0.244855 0.815072 0.101476 1.02204 2.41936 -0.256406 1.3916 -0.336273 0.599407 0.0244369 0.164855 0.0517927 0.0620496 -0.438281 -0.736239 -0.0121082 -0.234146 -1.05975 -0.263222 0.084857 -2.20405 2.74995 -1.81705 0.816927 1.33742 0.830367 -1.29934 -19.2264 -7.22166 -7.35972 -2.39519 -17.4295 -2.24334 -3.10967 30.1341 47.8769 -1.61036 17.1921 27.5948 17.522 -8.49492 -5.07691 -19.9791 -0.00188286 -0.00164061 -0.0137104 0.0252663 -0.00853907 0.00603787 -0.0327057 -0.0823054 0.00413435 -0.11848 0.0139999 -0.0684725 0.128036 -0.0731729 0.0622859 -0.0504952 0.584471 0.32713 0.237964 0.792245 0.0986136 0.993334 2.35161 -0.249255 1.35263 -0.326874 0.582362 0.0237523 0.160151 0.0503419 0.0602594 -0.426154 -0.715622 -0.0118182 -0.227589 -1.03007 -0.255851 0.0824639 -2.14435 2.67293 -1.76684 0.794048 1.29996 0.807112 -1.26318 -18.6858 -7.0194 -7.15289 -2.32811 -16.9414 -2.18051 -3.02234 29.2885 46.5361 -1.56584 16.7107 26.822 17.0313 -8.25723 -4.936 -19.4269 -0.30909 0.273778 -0.990117 -1.29058 -1.29255 1.11179 -5.48397 0.0640461 -1.81228 -0.208553 -1.11527 11.8207 -0.00582659 4.03759 0.0298433 2.55385 37.3518 -0.0600916 12.2307 -1.34176 6.77237 -49.0962 -4.65918 -17.7254 -3.4218 -11.0293 90.8132 -1.46466 30.0653 0.0359824 18.0912 -73.062 0.538356 -24.2562 0.235864 -1.97765 0.179268 -7.99796 381.517 -0.112359 129.347 -0.0333508 0.841349 -0.114316 44.6014 -1055.97 0.194022 -348.934 1.20632 23.3735 0.437533 -114.18 -1401.66 -94.5277 -493.833 -34.6704 -69.8978 -33.8775 -182.852 -865.499 -1592.42 -0.29833 0.271551 -0.96742 -1.25015 -1.26553 1.08352 -5.31264 0.0622997 -1.75557 -0.202685 -1.08044 11.6085 -0.00565391 3.96426 0.0291981 2.50629 36.4071 -0.0581944 11.9221 -1.30417 6.60344 -47.6481 -4.52919 -17.205 -3.32624 -10.7059 88.6075 -1.42369 29.3361 0.0358813 17.6526 -70.8666 0.523688 -23.5268 0.229417 -1.92206 0.174382 -7.75705 373.432 -0.109004 126.594 -0.0323444 0.82195 -0.11107 43.6434 -1028.43 0.184225 -339.843 1.17141 22.7181 0.42392 -111.212 -1361.17 -91.8918 -479.6 -33.7043 -67.9471 -32.9334 -177.602 -840.009 -1539.3 -0.356137 1.50313 2.20636 -2.34433 -6.45109 -0.713642 -6.29248 -0.572916 -2.44213 -0.858444 -1.82588 63.0968 -0.203038 20.6021 0.0943089 12.0374 -90.7248 2.53925 -30.3828 1.26392 -17.6858 -89.8241 -1.95656 -33.4765 -1.702 -23.2011 427.764 -5.16728 136.219 -5.4559 79.98 -83.5179 -5.21419 -30.9675 -1.95145 -7.81158 -2.07026 -12.4469 1984.69 -3.86986 653.153 -1.05736 2.70275 -1.05624 212.25 2799.6 -46.3851 937.37 -13.2808 -19.4144 -14.2841 315.253 -2582.59 -65.9979 -933.729 -20.9822 -54.6305 -26.3288 -364.004 -985.731 2190.14 -0.342917 1.46944 2.13745 -2.27213 -6.28497 -0.68948 -6.08847 -0.556897 -2.36451 -0.834443 -1.76921 61.5156 -0.197317 20.0871 0.0918793 11.7375 -88.0515 2.46993 -29.4876 1.23004 -17.1632 -87.1969 -1.89775 -32.502 -1.6513 -22.5294 416.332 -5.02137 132.585 -5.30276 77.8487 -80.9415 -5.06844 -30.0213 -1.89693 -7.59323 -2.01243 -12.0722 1933.2 -3.76064 636.228 -1.02742 2.63172 -1.02632 206.762 2718.76 -45.1212 910.302 -12.9197 -18.9001 -13.8954 306.15 -2508.39 -64.0815 -906.96 -20.3685 -53.0491 -25.5676 -353.609 -956.098 2142.53 -0.0986958 -0.0907977 -0.611451 0.348922 -0.304033 0.581155 -1.70067 0.0893513 -0.576509 0.0612322 -0.368087 -3.7938 0.0211651 -1.47437 0.11421 -0.953409 26.7528 0.936805 9.24182 0.237986 5.48896 13.3425 -1.43322 4.26205 -0.276149 2.57867 20.3261 0.560558 5.69102 -0.164844 3.24522 -21.9644 0.733683 -7.42937 0.269454 0.481776 0.246683 -2.51305 -118.682 0.404485 -43.9508 0.126415 2.33976 0.197354 -17.6569 -878.12 -22.7347 -300.454 -7.81921 -7.18513 -7.28572 -105.354 382.815 -23.4222 124.561 -8.64567 -2.54634 -7.53026 39.1089 -252.113 -1020.22 -0.0963329 -0.0891993 -0.593462 0.338361 -0.294082 0.564428 -1.65665 0.0868491 -0.561578 0.0595079 -0.35852 -3.70757 0.0205584 -1.4398 0.111013 -0.930759 25.987 0.910574 8.9775 0.23122 5.33188 12.955 -1.39385 4.13796 -0.268815 2.5035 19.7106 0.544897 5.51598 -0.160336 3.14488 -21.3816 0.71313 -7.23221 0.261905 0.468194 0.239767 -2.44638 -115.782 0.392858 -42.8624 0.122779 2.27425 0.19174 -17.2105 -853.219 -22.0985 -291.937 -7.60048 -6.98204 -7.08186 -102.369 371.85 -22.7802 120.99 -8.40882 -2.48218 -7.32427 37.9847 -245.342 -993.267 -0.00491824 -0.00816018 -0.0100267 0.0914275 -0.0127026 -0.0833202 -0.0830144 0.0167305 -0.0295711 0.0783297 -0.018653 -0.36209 0.000656795 -0.124126 0.362876 -0.0793496 0.431366 -0.385096 0.159456 -0.748727 0.0959991 3.29256 -1.11691 1.14761 -1.09233 0.715129 0.861442 2.96829 0.12496 0.0707393 0.0407872 -1.03615 0.13817 -0.361207 0.0445213 0.646368 0.0481167 -0.130651 -11.787 0.0135789 -4.00306 0.00297986 7.78676 0.0225882 -1.38279 -14.1815 8.51028 -5.0756 2.91324 16.5517 2.78287 -1.92842 89.0793 -19.7413 30.6225 -6.18256 -19.2974 -6.2625 10.7987 -11.4558 -63.7936 -0.00519553 -0.0090079 -0.00864502 0.0880069 -0.0105973 -0.0816409 -0.0841385 0.0162688 -0.0298947 0.0761628 -0.0188248 -0.375143 0.000635698 -0.128384 0.352852 -0.0817788 0.395019 -0.374548 0.1469 -0.728189 0.0884447 3.18557 -1.08637 1.11055 -1.06247 0.692134 0.77603 2.88642 0.100901 0.068592 0.0272322 -1.03579 0.134356 -0.360662 0.0432924 0.628486 0.0467885 -0.130194 -11.9567 0.0131403 -4.05764 0.00287629 7.57166 0.0219443 -1.39968 -13.2495 8.27718 -4.75512 2.83343 16.0977 2.70664 -1.81495 86.3313 -19.2016 29.6806 -6.01364 -18.7699 -6.09134 10.4683 -11.3731 -63.6086 0.120274 0.146307 0.788356 -0.902041 -1.33034 0.372217 2.19635 0.0021668 0.653242 -0.0378936 0.373618 6.35165 -0.0124604 1.96539 0.0706835 1.25694 -29.8141 -0.457353 -10.7413 -0.432023 -6.18327 -34.3743 -0.760335 -11.3705 -0.221195 -6.93877 91.2927 -0.876415 29.6635 -0.828061 17.5214 29.8386 0.0482848 9.26269 0.00152165 -0.295621 0.0211454 2.6214 203.609 -0.209726 64.6648 -0.0769416 1.56401 -0.10687 19.4262 847.837 10.5772 299.13 4.00261 10.2218 4.36161 111.312 -984.686 -20.2358 -327.726 -8.34121 -8.38411 -7.71635 -108.666 359.611 1516.65 0.122723 0.155829 0.754466 -0.864927 -1.31548 0.368571 2.18777 0.00225615 0.652704 -0.0366082 0.373918 6.46395 -0.011889 2.00708 0.0690041 1.27991 -28.761 -0.443184 -10.3671 -0.41845 -5.9642 -33.1921 -0.735288 -10.978 -0.212126 -6.69887 89.52 -0.852131 29.094 -0.804075 17.1875 29.4846 0.0482978 9.16485 0.00192531 -0.285301 0.0210277 2.60254 204.089 -0.199111 64.9148 -0.0731753 1.5266 -0.102281 19.5691 820.069 10.256 289.399 3.88223 9.90838 4.23131 107.735 -953.047 -19.5996 -317.177 -8.08331 -8.09607 -7.47645 -105.155 353.922 1498.2 0.00102585 0.000768849 0.00909251 0.00651163 -0.0104378 -0.0092017 0.0179528 0.329813 0.00433846 -0.00802224 0.0179393 0.0320517 -0.0224526 0.121189 -0.350391 0.0926491 -0.37035 2.88644 -0.0259469 0.131142 0.0788795 0.267246 -9.43643 1.17025 -5.00465 0.586352 0.68003 -5.81467 1.21672 -6.5228 0.609087 0.236069 2.8943 0.0643583 0.933695 -0.0697565 0.959074 0.0105464 1.008 -0.472135 2.66006 -0.177448 -7.36774 -0.167051 2.48479 11.3082 -58.7134 1.78837 -21.7682 -2.63927 -20.3363 -0.752193 8.23166 -193.792 24.9662 -69.4881 -102.765 -64.6503 23.8059 2.76051 10.3842 0.00098578 0.000720574 0.00886129 0.0063017 -0.0101017 -0.00895407 0.0173483 0.320494 0.00418333 -0.00779634 0.0174126 0.0305878 -0.0218182 0.117578 -0.340491 0.089919 -0.360408 2.80488 -0.0253885 0.127432 0.0765442 0.259162 -9.1698 1.137 -4.86325 0.569672 0.659473 -5.65037 1.18189 -6.3385 0.591602 0.228545 2.81251 0.0622543 0.907311 -0.0677924 0.931973 0.0101525 0.967781 -0.458794 2.58097 -0.172434 -7.15957 -0.162331 2.41326 10.9993 -57.0543 1.74139 -21.1531 -2.56461 -19.7617 -0.729747 7.98812 -188.317 24.2571 -67.5247 -99.8615 -62.8236 23.1319 2.67503 10.0478 0.097081 0.134462 0.548092 -1.04114 -0.82299 0.445309 1.66312 -0.016932 0.572972 -0.0641476 0.362192 5.96554 -0.00244283 2.09975 -0.122475 1.34346 -23.0391 -0.172824 -7.91565 -0.0355789 -4.5883 -35.5705 0.18605 -12.4744 -0.0135331 -7.99333 59.8919 -1.7727 18.8417 -1.79204 10.5333 21.1631 -0.138337 7.21844 -0.0413496 -0.528742 -0.0404468 2.51313 194.996 -0.0346285 67.4388 -0.00579768 -2.60464 -0.00422886 24.0816 729.469 4.40803 248.281 2.10342 2.05063 1.53148 86.2333 -913.125 0.225172 -315.703 0.829542 -3.12597 0.268693 -112.696 238.806 1212.54 0.100015 0.145058 0.519296 -1.00163 -0.824497 0.441627 1.66504 -0.0164426 0.573153 -0.0623244 0.361891 6.11149 -0.00229222 2.14556 -0.118964 1.36894 -22.1198 -0.167224 -7.60267 -0.0330334 -4.40435 -34.4132 0.182893 -12.0715 -0.011324 -7.73735 59.129 -1.72416 18.6185 -1.74229 10.4213 20.9863 -0.134331 7.15545 -0.0401416 -0.513698 -0.0392594 2.4895 196.357 -0.0318666 67.8301 -0.00502907 -2.52991 -0.00348545 24.1711 703.462 4.2692 239.47 2.03987 1.96161 1.48362 83.1997 -885.067 0.251366 -306.035 0.818375 -3.0097 0.27195 -109.266 235.684 1201.61 -34 -0.0102222 -0.0175162 -0.0298327 0.187427 0.0901471 -0.186463 -0.186405 -0.051048 -0.0665739 -0.009132 -0.0332041 -0.787122 -0.0631508 -0.226718 0.13302 -0.0958805 1.09672 0.596457 0.380455 0.406948 0.209119 7.19692 0.812974 3.62208 -0.114715 2.38957 -6.58411 4.1229 -2.96471 2.40062 -1.9602 -2.5018 -0.455029 -0.874085 -0.157826 -0.0838277 -0.155306 -0.317912 -25.8289 -1.36798 -7.84342 -0.434219 2.86559 -0.407562 -2.10052 -30.6581 -11.2873 -10.5142 -3.59267 -7.73876 -3.6118 -3.66503 207.729 16.268 93.082 5.39181 -1.42294 5.90756 47.3629 -29.7094 -151.217 -0.0110846 -0.0198207 -0.0265865 0.179767 0.0923122 -0.182606 -0.191407 -0.0496682 -0.0681283 -0.00891416 -0.0343444 -0.825608 -0.0614358 -0.240557 0.129299 -0.105336 1.02099 0.579574 0.354728 0.395258 0.194075 6.95037 0.790115 3.50595 -0.112095 2.31383 -6.57012 4.00888 -2.93907 2.33406 -1.93992 -2.52272 -0.442728 -0.880032 -0.153557 -0.0818173 -0.151107 -0.319218 -26.4163 -1.33083 -8.06096 -0.422443 2.78543 -0.396521 -2.1876 -28.9586 -10.9678 -9.93822 -3.49075 -7.51659 -3.50945 -3.46774 201.073 15.8108 90.2015 5.24034 -1.39418 5.74174 45.9494 -29.687 -151.776 0.774906 -1.56425 -0.247846 1.02597 1.28185 2.53104 13.8095 0.918019 4.98818 0.989463 3.29139 -65.7631 1.46625 -21.5613 0.723044 -12.548 9.90922 0.64852 3.03389 -0.337644 1.49761 38.9939 6.38967 15.1949 5.04482 10.7803 -86.2623 4.1989 -26.4113 2.55325 -15.407 184.616 8.5103 65.1463 3.17355 9.28865 3.26856 24.1678 -2073.02 30.1543 -683.949 9.56648 14.4098 9.76835 -223.211 -297.618 -13.988 -93.8731 -3.98506 5.90142 -4.82246 -27.8537 1111.95 130.929 413.947 56.4182 102.913 52.8087 168.526 2193.97 870.015 0.75236 -1.52335 -0.238602 0.995262 1.25028 2.45952 13.4171 0.892509 4.84668 0.961949 3.19819 -63.9914 1.42554 -20.9807 0.702932 -12.2105 9.58689 0.630058 2.93388 -0.328694 1.44637 37.8697 6.21137 14.759 4.9041 10.4724 -84.0036 4.082 -25.7235 2.48213 -15.0066 179.412 8.27383 63.3114 3.08538 9.03039 3.17775 23.4879 -2016.62 29.3169 -665.347 9.30082 14.0089 9.49709 -217.144 -288.412 -13.5905 -90.9517 -3.87134 5.74606 -4.68557 -26.9749 1080.29 127.277 402.192 54.8461 100.043 51.3367 163.758 2132.38 841.737 0.0661207 0.0463744 0.57908 0.424139 -0.644792 -0.589561 1.19834 0.227823 0.39134 0.168899 0.212149 1.98895 0.0642221 0.66652 0.232264 0.379076 -20.5266 2.98727 -6.91565 1.47538 -4.73444 16.2908 -3.59868 5.88243 -0.254995 3.55978 46.4982 11.8493 15.7027 7.34132 9.35636 16.3082 2.09319 5.36441 0.687757 1.55282 0.699469 1.7371 64.24 1.39252 21.4938 0.392121 5.02308 0.431978 7.20565 545.558 -49.7598 183.298 -17.4392 -24.1687 -16.8733 61.9349 469.476 -67.5062 165.347 -24.9753 -3.06447 -23.7105 60.9815 197.339 720.796 0.0638446 0.0439875 0.5642 0.411567 -0.625323 -0.573968 1.16136 0.221587 0.379232 0.164275 0.205494 1.91048 0.062462 0.640263 0.225913 0.363878 -19.9828 2.90548 -6.73239 1.43495 -4.60863 15.8271 -3.50069 5.7155 -0.248262 3.45878 45.1618 11.5258 15.2516 7.14087 9.08746 15.8244 2.03589 5.20506 0.668933 1.51031 0.680324 1.68536 61.965 1.35435 20.7331 0.381367 4.88573 0.420134 6.95092 530.96 -48.397 178.393 -16.9617 -23.5061 -16.4112 60.2772 456.297 -65.668 160.712 -24.2952 -2.98518 -23.0648 59.2761 191.601 699.134 0.154362 0.144219 0.988248 -0.437318 -0.691461 -0.265992 2.58396 -0.0396841 0.913842 0.025867 0.552263 6.23645 0.00313786 2.33982 0.207937 1.43392 -42.8524 -1.40527 -13.7693 -0.774744 -7.9772 -15.831 0.58269 -4.75197 0.847021 -3.12161 47.6427 0.000613409 17.156 0.34411 10.7863 32.3894 -0.325465 11.2402 -0.112304 0.249728 -0.108069 4.04586 201.379 0.075946 72.7579 0.0251552 4.55091 0.0882531 28.0778 1394.52 31.5771 454.186 10.9675 18.3085 10.3227 144.483 -430.336 9.50781 -134.411 2.89079 14.3572 2.86451 -38.8097 360.74 1629.9 0.151557 0.143977 0.957219 -0.422104 -0.678369 -0.256605 2.52482 -0.038583 0.892686 0.0251914 0.539474 6.14468 0.00306149 2.30207 0.202303 1.41047 -41.5886 -1.36632 -13.3622 -0.753113 -7.74065 -15.3372 0.567042 -4.60166 0.824061 -3.02373 46.5342 0.000768019 16.7517 0.334968 10.5305 31.5973 -0.316434 10.964 -0.109189 0.243156 -0.105071 3.94557 197.548 0.0740699 71.3264 0.024533 4.42756 0.0858939 27.4956 1354.29 30.7021 441.066 10.6636 17.7978 10.0367 140.299 -417.431 9.25325 -130.355 2.81384 13.9685 2.78808 -37.6206 351.636 1590.54 0.00253162 0.00817161 -0.0464761 -0.0884392 0.804073 -0.385708 0.0466892 0.00420404 0.0181011 -0.00905527 0.0105903 0.375739 -0.0122114 0.155642 -0.102645 0.102628 1.95578 -0.325325 0.778236 -0.176333 0.529988 -3.17653 0.600022 -1.09365 0.987489 -0.689117 -56.8603 -1.66119 -19.0958 -1.39116 -11.8253 0.611147 0.035855 0.225422 0.0119694 -0.0765922 0.0117854 0.0892879 12.4066 -0.262986 4.79248 -0.0885883 -2.2104 -0.101322 2.02994 -61.2687 6.67334 -23.0917 1.86938 3.55527 2.17111 -9.40376 -85.8622 10.4016 -29.2752 3.93779 17.5187 3.7836 -10.1864 7.01912 50.5915 0.00330089 0.0100739 -0.047252 -0.0842317 0.778511 -0.373976 0.0525427 0.00409171 0.0199864 -0.00879206 0.0117372 0.41129 -0.011872 0.166673 -0.0997908 0.10901 1.94479 -0.316195 0.771187 -0.171257 0.52411 -3.05721 0.584035 -1.05289 0.960727 -0.663724 -55.1759 -1.61518 -18.5303 -1.35257 -11.4758 0.655068 0.0348969 0.239499 0.0116496 -0.0743652 0.0114707 0.093614 13.0552 -0.255679 4.99098 -0.0861259 -2.14893 -0.098509 2.08444 -60.4752 6.48601 -22.7557 1.81668 3.45276 2.11014 -9.24604 -82.9253 10.1248 -28.2777 3.83274 17.044 3.6827 -9.84186 7.34278 52.5218 0.269289 -0.0913717 1.25984 1.10089 0.738608 -1.39702 4.78294 0.206936 1.56704 0.139613 0.943703 -3.97025 0.116385 -1.50578 0.100509 -0.985115 -47.108 2.84407 -15.6427 2.24651 -8.52005 41.4492 2.01131 12.6485 1.55533 7.57982 -52.9895 0.400375 -17.9367 0.358567 -11.3944 63.7564 1.91209 21.0433 0.66605 1.31188 0.643846 6.8405 -128.767 2.49297 -46.8757 0.862695 2.1356 0.836067 -18.2947 1320.7 -48.2757 440.023 -14.4247 -38.2403 -15.9766 146.68 1170.85 41.2544 368.575 13.0052 34.0275 13.6995 108.41 755.568 1909.47 0.260821 -0.0914541 1.22747 1.06837 0.722619 -1.35984 4.64202 0.201218 1.5208 0.135746 0.915844 -3.91709 0.113164 -1.48307 0.0977049 -0.969291 -45.8556 2.76546 -15.227 2.18442 -8.29458 40.2677 1.95568 12.2867 1.51207 7.36293 -51.6877 0.389301 -17.4954 0.348499 -11.1123 61.9202 1.85926 20.4368 0.647652 1.27555 0.626057 6.64303 -126.435 2.42398 -45.9904 0.838824 2.07601 0.812931 -17.9267 1285.2 -46.9406 428.196 -14.0256 -37.1829 -15.5348 142.739 1137.88 40.1139 358.179 12.6456 33.0828 13.3208 105.341 734.057 1852.58 0.00708203 0.0119018 0.0160454 -0.13232 -0.00763616 0.125448 0.128733 -0.0328686 0.044188 0.0148597 0.0229665 0.541772 -0.0754965 0.186661 0.164318 0.101759 -0.593098 0.392263 -0.145895 0.00225223 -0.0183004 -4.70857 0.0368287 -1.6498 -0.596043 -1.02403 0.634026 7.02967 0.141334 3.61185 0.112114 1.71567 -0.287452 0.583682 -0.0976219 0.132798 -0.0982712 0.201962 17.8923 -1.6343 6.09863 -0.531093 3.56865 -0.534615 2.12369 16.8083 -7.46229 4.62241 -2.24733 -0.0172415 -2.41674 0.927132 -125.977 0.442393 -43.4578 0.529017 -10.9036 0.0941292 -15.4786 20.2125 104.301 0.00784662 0.0139381 0.0135306 -0.12679 -0.0114194 0.123258 0.13365 -0.0319578 0.0458006 0.0144888 0.0240453 0.578209 -0.0734354 0.198667 0.159928 0.109265 -0.537277 0.381878 -0.128623 0.0023785 -0.00962197 -4.54625 0.0360091 -1.59349 -0.579676 -0.989293 0.763124 6.84002 0.186299 3.51458 0.138428 1.74304 -0.279486 0.59256 -0.0949166 0.129479 -0.0955487 0.204768 18.5152 -1.58968 6.30317 -0.51659 3.47332 -0.520019 2.18977 15.5932 -7.26474 4.24263 -2.18802 -0.0203537 -2.3528 0.816283 -121.943 0.433591 -42.0729 0.515722 -10.6043 0.0926536 -14.9897 20.3139 105.422 0.11145 0.127622 0.686862 -0.711263 -0.275044 -0.164112 1.92598 -0.00525371 0.709528 -0.0301579 0.436433 5.58966 0.122473 1.99331 0.0321701 1.23071 -27.7993 -0.823053 -8.8708 -0.924304 -4.80439 -26.7361 2.83709 -8.80391 1.81869 -5.30423 20.3046 -0.320279 8.10021 -0.915727 5.33418 24.8284 -0.0328172 8.87527 -0.00124716 -0.239182 -0.0172977 3.38248 181.462 2.67272 63.3301 0.969625 0.739897 0.925608 23.1238 845.591 17.9165 274.754 5.91365 20.3997 5.64875 86.4034 -755.15 50.1378 -249.956 15.7166 31.5025 16.8226 -82.1294 284.126 1309.56 0.111898 0.132991 0.659281 -0.683604 -0.282479 -0.15479 1.90275 -0.00506242 0.699974 -0.029246 0.430461 5.62588 0.119175 2.00189 0.0314225 1.23503 -26.8529 -0.799361 -8.56582 -0.897528 -4.63541 -25.8429 2.75991 -8.50906 1.76959 -5.1265 20.2882 -0.311028 8.05811 -0.88918 5.29633 24.3972 -0.0315183 8.71546 -0.001085 -0.231904 -0.0166821 3.31781 180.535 2.6007 62.9447 0.943465 0.722481 0.900659 22.9411 818.535 17.4018 265.922 5.74339 19.8105 5.48617 83.5965 -731.31 48.7762 -242.055 15.2905 30.6546 16.3658 -79.5269 278.441 1287.14 -0.0215845 -0.0188186 -0.159522 0.293624 -0.0957399 0.0647133 -0.375252 -0.0906334 -0.103013 -0.0678445 -0.00725481 -0.787292 0.0267826 -0.28518 0.253393 -0.0433433 6.79841 0.259454 2.23067 0.190527 1.26825 11.542 1.26702 3.53142 1.37258 1.93937 6.52445 1.36265 2.24474 0.782365 1.74136 -4.89093 -0.794292 -1.44308 -0.287219 -0.598536 -0.274809 -0.343593 -24.6753 0.549619 -8.70738 0.0674517 5.28286 0.0738525 -3.2236 -217.327 -6.07945 -71.7429 -1.71959 -4.71505 -2.00595 -23.4394 340.3 28.5286 108.144 13.4095 29.7008 11.3429 31.7533 -56.6582 -223.164 -0.0210316 -0.0184157 -0.154928 0.285284 -0.0928561 0.0628294 -0.365192 -0.0880971 -0.100279 -0.065947 -0.00714388 -0.767836 0.0260295 -0.27806 0.246294 -0.042651 6.60532 0.252167 2.1673 0.185167 1.23219 11.2165 1.23146 3.43174 1.33409 1.88457 6.33483 1.32449 2.17955 0.760446 1.69119 -4.75786 -0.772065 -1.40398 -0.279182 -0.581796 -0.267119 -0.334414 -24.0384 0.534163 -8.48162 0.0655417 5.13486 0.0717633 -3.13939 -211.184 -5.90876 -69.7145 -1.67129 -4.58249 -1.94963 -22.7765 330.725 27.7282 105.1 13.0334 28.8679 11.0247 30.8587 -55.1054 -217.11 -0.448787 0.429931 -1.52892 -2.13419 -0.819477 1.3214 -7.95313 -0.098342 -2.51362 -0.283566 -1.60149 18.6106 -0.091112 6.27091 0.27132 3.86997 57.7161 -1.63747 20.1321 -2.58925 11.329 -81.1551 -5.97363 -29.2075 -4.35268 -18.0183 57.8485 0.526003 18.3843 0.404533 11.5452 -105.916 -0.918662 -34.1448 -0.261502 -2.70002 -0.254344 -10.6062 601.178 -1.93703 201.972 -0.63592 6.14452 -0.681451 68.233 -1632.04 29.399 -562.527 11.5307 45.8355 10.5049 -199.596 -2316.59 -123.351 -814.432 -45.9922 -90.7196 -44.5343 -299.999 -1254.45 -2189.14 -0.431082 0.430832 -1.49785 -2.06383 -0.817696 1.29079 -7.68613 -0.0955624 -2.42834 -0.275483 -1.54765 18.3707 -0.0885644 6.18925 0.264248 3.81815 56.3311 -1.59162 19.6464 -2.51649 11.0597 -78.6947 -5.80572 -28.3274 -4.2301 -17.476 56.9809 0.512564 18.1209 0.395484 11.3736 -102.569 -0.892724 -33.0603 -0.254086 -2.6232 -0.247137 -10.2657 590.454 -1.88286 198.357 -0.618131 5.98385 -0.662402 67.0056 -1590.88 28.5752 -548.308 11.208 44.5463 10.2108 -194.531 -2248.41 -119.889 -790.53 -44.7028 -88.1687 -43.2854 -291.239 -1216.04 -2106.89 0.530267 -1.34281 -0.801111 2.37976 1.68009 0.984848 9.37369 1.29186 3.33598 1.01539 2.37026 -56.3917 0.665633 -17.5426 0.211473 -10.3318 32.8745 1.14289 10.6922 -0.0866261 5.27097 91.1697 -4.81381 33.7324 -0.601965 20.8356 -111.6 1.11175 -29.072 2.10766 -16.2536 124.434 11.6498 43.4639 4.52578 9.30423 4.3547 15.8294 -1774.04 13.6069 -565.592 4.1731 3.78342 4.18471 -171.244 -1013.76 -25.6408 -332.903 -9.89928 -0.602153 -10.8306 -107.203 2621.16 -63.386 942.968 -4.88083 10.7836 -5.00749 365.347 1468.77 -311.862 0.511599 -1.31504 -0.769673 2.30523 1.64845 0.952356 9.07882 1.2559 3.23174 0.987002 2.29738 -55.0273 0.647082 -17.1227 0.205399 -10.0853 31.7736 1.11004 10.3324 -0.0855726 5.08606 88.4793 -4.68594 32.742 -0.589516 20.224 -109.002 1.07766 -28.432 2.04688 -15.903 120.675 11.3255 42.1551 4.39987 9.04417 4.23351 15.3555 -1729.04 13.2276 -551.309 4.05674 3.67409 4.06801 -166.965 -981.76 -24.906 -322.372 -9.6171 -0.557781 -10.5224 -103.793 2545.4 -61.7353 915.775 -4.78431 10.4039 -4.90668 354.857 1425.32 -318.709 -0.147708 -0.138369 -0.923479 0.422542 0.441412 0.342476 -2.54477 0.055009 -0.787592 -0.0423227 -0.472413 -5.77855 0.00776266 -2.18498 -0.147235 -1.31443 40.408 1.46874 13.6823 0.604654 8.04126 16.1576 -0.936657 5.24026 -0.549952 3.73988 -29.5782 0.588711 -10.6371 -0.386416 -6.64922 -32.8641 0.420536 -10.4701 0.164534 -0.432003 0.164243 -3.15846 -180.741 0.106122 -65.6687 0.122067 -3.12904 0.0576406 -25.5245 -1326.37 -35.516 -447.767 -11.7147 -16.2189 -11.1767 -153.197 463.581 -13.0789 152.352 -7.65495 -7.2072 -5.29615 49.3392 -377.21 -1533.93 -0.144067 -0.135656 -0.896588 0.409741 0.430955 0.332265 -2.478 0.0534588 -0.767038 -0.04117 -0.460095 -5.64144 0.00752481 -2.13209 -0.143162 -1.2826 39.2574 1.42767 13.2928 0.587652 7.81218 15.688 -0.91122 5.0877 -0.535077 3.63164 -28.8163 0.572253 -10.3616 -0.375761 -6.4765 -31.9844 0.408666 -10.1905 0.159893 -0.420197 0.15961 -3.07456 -176.205 0.102714 -64.0061 0.118524 -3.04247 0.0558868 -24.8693 -1288.89 -34.5234 -435.116 -11.3873 -15.7638 -10.8643 -148.87 450.3 -12.7269 147.984 -7.44649 -7.01485 -5.15312 47.9223 -367.013 -1493.01 0.00453626 0.0127384 -0.020957 -0.0143107 0.140117 -0.0562934 0.077524 0.011884 0.0235809 -0.0072795 0.0116814 0.564241 0.0235294 0.178649 -0.0822831 0.0945912 0.94583 -0.421384 0.346661 -0.154984 0.218686 -0.504484 0.696827 -0.185084 1.05871 -0.133825 -9.80097 0.072997 -3.27303 0.013713 -2.00013 0.971489 0.0982852 0.30527 0.0340561 -0.0592861 0.03385 0.0892432 18.3572 0.506014 5.91724 0.167819 -1.75961 0.174561 1.83695 -31.5984 9.29816 -11.2312 2.96401 3.39031 3.10243 -4.20287 -13.5502 12.5158 -4.82599 4.4099 19.0482 4.24326 -1.81377 10.7621 75.4461 0.00502043 0.0139701 -0.0220108 -0.0125858 0.133666 -0.0538331 0.0804219 0.0115578 0.024611 -0.00706573 0.0123715 0.582678 0.0228856 0.185058 -0.0799776 0.0987957 0.95587 -0.409684 0.349156 -0.150581 0.219906 -0.466565 0.67797 -0.171958 1.02988 -0.125278 -9.43993 0.0711183 -3.15244 0.013628 -1.92668 0.98632 0.0955875 0.31074 0.0331212 -0.0575435 0.0329211 0.0914214 18.5811 0.492168 5.9975 0.163227 -1.7103 0.169784 1.86749 -31.5266 9.03998 -11.1884 2.88168 3.29396 3.0163 -4.17613 -12.7432 12.1771 -4.54813 4.29049 18.5296 4.12838 -1.71526 10.8094 75.6881 -0.113044 -0.142562 -0.680369 0.925262 0.738443 -0.257058 -2.06761 -0.00812176 -0.593652 0.0455919 -0.330933 -6.20228 0.00629987 -2.01383 0.17533 -1.13068 25.7067 0.414499 9.28472 0.569732 5.37682 35.2545 -1.23099 11.1641 -0.999818 6.95644 -50.8674 0.0582038 -16.8139 1.07226 -9.89106 -28.1043 -0.100362 -8.53255 -0.0169804 0.367708 -0.0297143 -2.29139 -198.957 0.0802444 -65.1971 0.0694671 3.65495 0.0371413 -21.0022 -730.808 -9.50111 -258.284 -3.41993 -12.5559 -3.58493 -95.8932 1009.86 -17.6918 326.59 -7.36586 -14.855 -6.20558 101.744 -338.798 -1447.36 -0.116066 -0.153068 -0.648671 0.886714 0.741331 -0.257019 -2.06596 -0.00805647 -0.595894 0.0440785 -0.3331 -6.33738 0.00588362 -2.0604 0.170204 -1.16088 24.752 0.401412 8.94564 0.552252 5.17686 34.0329 -1.20135 10.7722 -0.975387 6.7129 -50.2588 0.0564906 -16.6151 1.04147 -9.77744 -27.8286 -0.099025 -8.4651 -0.0169864 0.355258 -0.0293904 -2.28511 -199.962 0.072889 -65.5645 0.0658003 3.54798 0.0343693 -21.1458 -705.985 -9.20763 -249.584 -3.31498 -12.1761 -3.47543 -92.709 977.233 -17.2864 315.975 -7.19215 -14.5054 -6.06308 98.3906 -333.958 -1432.34 -0.0336068 -0.031761 -0.251388 0.541108 -0.137672 0.0486441 -0.589718 -0.0781461 -0.161273 -0.0320003 -0.0397534 -1.33555 -0.00993436 -0.361926 0.128542 -0.0923776 10.2322 0.353435 3.43055 0.256998 1.96278 22.2305 1.40689 7.26526 1.06904 3.79768 8.97885 0.686407 3.39098 0.426096 2.26272 -7.76138 -0.699565 -2.28101 -0.259811 -0.301626 -0.222411 -0.544496 -42.1242 -0.208978 -12.3052 -0.0727453 2.68971 -0.0521226 -2.90428 -312.357 -7.98774 -104.612 -2.73461 -6.04751 -2.9359 -35.2224 684.971 32.6821 226.482 13.5039 25.0993 12.4061 74.5416 -90.8 -363.569 -0.0326496 -0.0308455 -0.244303 0.525837 -0.13381 0.0472781 -0.572988 -0.0759376 -0.156694 -0.0310956 -0.0386167 -1.29744 -0.00965365 -0.351572 0.12491 -0.0896909 9.94346 0.343451 3.33373 0.249739 1.90739 21.6027 1.36714 7.0601 1.03884 3.69045 8.72606 0.667013 3.29547 0.414059 2.19898 -7.5415 -0.679795 -2.21636 -0.252469 -0.293099 -0.216125 -0.529045 -40.926 -0.203073 -11.9548 -0.0706898 2.61372 -0.0506498 -2.82132 -303.538 -7.7621 -101.658 -2.65736 -5.87669 -2.85296 -34.228 665.624 31.7588 220.085 13.1223 24.3902 12.0556 72.4362 -88.2292 -353.267 -0.0855112 -0.120351 -0.441259 0.97495 0.119012 -0.146708 -1.46713 0.0101899 -0.469105 0.0273124 -0.258997 -5.35177 -0.0219502 -1.77005 0.0798878 -0.979576 18.5231 0.59323 6.09733 0.792154 3.25645 33.3056 -2.31842 11.6997 -1.26555 7.51949 -9.02245 1.38359 -1.7672 1.87897 -0.387526 -18.6784 0.0819526 -6.064 0.022599 0.219242 0.0264405 -1.92175 -175.063 -0.490506 -58.088 -0.150011 1.68878 -0.160535 -19.2457 -586.215 -13.153 -193.883 -4.40587 -17.7993 -4.44825 -63.6568 854.949 -36.9408 295.925 -12.963 -18.9689 -12.7323 105.795 -210.82 -1077.03 -0.0886135 -0.130957 -0.415723 0.937535 0.138974 -0.150898 -1.47313 0.00988412 -0.471691 0.0264896 -0.261244 -5.50632 -0.0214375 -1.82211 0.0775362 -1.0133 17.7339 0.576261 5.8362 0.769148 3.11015 32.2147 -2.25743 11.3194 -1.23305 7.27738 -9.6155 1.34561 -1.99912 1.82689 -0.545879 -18.5585 0.0794811 -6.02883 0.0219013 0.212603 0.025635 -1.91298 -176.791 -0.47899 -58.6747 -0.146541 1.63898 -0.156797 -19.4469 -564.253 -12.7777 -186.6 -4.2801 -17.2844 -4.32151 -61.2532 828.555 -35.9712 286.822 -12.6228 -18.4856 -12.3976 102.562 -208.368 -1069.19 -35 -0.316557 0.147101 -1.47752 -1.43708 -0.549373 1.53984 -5.6031 -0.0895777 -1.84352 -0.147282 -1.12579 6.41371 -0.0991799 2.46235 -0.302483 1.63208 55.5044 -2.85705 17.8103 -2.8527 9.93512 -55.3205 -3.37006 -16.5549 -2.28298 -9.6105 39.7732 1.26209 14.7502 0.627637 9.3422 -74.4708 -0.86537 -24.6325 -0.211696 -1.38941 -0.286163 -8.07137 208.421 -2.10942 76.5113 -0.660468 -6.47538 -0.728301 30.2728 -1562.95 48.7999 -508.818 17.813 48.2965 15.4953 -161.475 -1598.09 -69.5968 -498.512 -22.3779 -50.0438 -21.7968 -142.472 -880.08 -2104.6 -0.305577 0.148505 -1.44149 -1.39254 -0.543329 1.49987 -5.42856 -0.0870482 -1.78599 -0.14315 -1.09069 6.35468 -0.0963875 2.43377 -0.294037 1.61075 54.0615 -2.77737 17.3486 -2.77307 9.67907 -53.6997 -3.27622 -16.0663 -2.2189 -9.32607 39.0041 1.22769 14.4532 0.610907 9.15064 -72.2391 -0.840979 -23.8936 -0.205682 -1.35047 -0.278093 -7.82884 205.217 -2.05001 75.2501 -0.641829 -6.29457 -0.707792 29.7215 -1521.49 47.4375 -495.334 17.316 46.9467 15.0624 -157.206 -1552.17 -67.66 -484.142 -21.755 -48.6419 -21.1898 -138.331 -854.226 -2037.24 -0.00118467 -0.00190284 -0.00282703 0.0239047 -0.0051934 -0.0205974 -0.0216746 0.0541894 -0.00747161 0.0777047 -0.00428617 -0.0830524 -0.118266 -0.0335764 -0.128329 -0.0187834 0.110495 -0.575029 0.0397168 -1.05826 0.0200757 0.906524 -1.5161 0.26751 -0.520423 0.154547 0.341312 6.78315 0.145653 2.804 0.0804703 -0.292271 0.482491 -0.0999063 0.165061 0.691867 0.177283 -0.0346418 -2.6501 -2.48589 -1.00783 -0.7457 -2.6975 -0.765329 -0.417431 -3.29323 11.5123 -1.15622 3.62754 21.1972 3.69089 -0.425243 25.8311 -28.6083 7.98665 -9.6072 -9.73323 -9.23182 2.23165 -3.48826 -16.4134 -0.00127472 -0.00213981 -0.00247229 0.0229795 -0.00458575 -0.0201806 -0.022169 0.0526806 -0.00763272 0.0755413 -0.00439095 -0.0868372 -0.114992 -0.034679 -0.124777 -0.0194868 0.101893 -0.559137 0.0367661 -1.02895 0.018388 0.876397 -1.47417 0.258408 -0.506083 0.149219 0.316259 6.59498 0.136405 2.7262 0.0751044 -0.29393 0.469057 -0.100419 0.160466 0.672604 0.172347 -0.0347939 -2.70453 -2.41707 -1.02262 -0.725059 -2.62283 -0.744143 -0.420161 -3.09093 11.1942 -1.0871 3.52731 20.6103 3.58889 -0.401051 25.0199 -27.8173 7.73316 -9.34162 -9.46508 -8.97664 2.15882 -3.47856 -16.4419 0.11194 0.140823 0.723896 -0.953236 -1.28633 0.42265 2.06662 -0.180439 0.688174 -0.147248 0.433288 6.27013 -0.193654 2.03234 -0.189766 1.17623 -25.5193 -1.98623 -8.66828 -1.17598 -4.95426 -36.4817 1.26803 -12.9712 1.42016 -8.1539 93.3706 -2.9953 29.9009 -1.57152 17.0018 28.2969 -1.5942 9.42933 -0.498703 -1.30245 -0.517485 3.14066 205.017 -4.15613 67.1074 -1.34639 -4.05665 -1.38447 21.5584 677.009 39.1002 228.715 15.6015 23.2692 14.2392 78.3137 -1050.08 20.693 -365.977 7.79571 23.1942 7.52363 -132.792 343.451 1494.78 0.116316 0.154641 0.689642 -0.911497 -1.28077 0.418895 2.07768 -0.175205 0.691905 -0.142988 0.435107 6.4801 -0.188248 2.10398 -0.184381 1.22057 -24.5661 -1.92756 -8.34592 -1.14111 -4.76593 -35.184 1.23661 -12.5162 1.38495 -7.87053 91.8886 -2.91046 29.441 -1.52661 16.752 28.1371 -1.54789 9.37638 -0.484186 -1.2647 -0.502426 3.12322 207.645 -4.04009 68.0185 -1.3088 -3.94149 -1.3458 21.8853 653.985 37.9542 220.954 15.1485 22.585 13.8238 75.6675 -1015.62 20.1894 -354.048 7.6042 22.6295 7.33907 -128.517 339.639 1485.4 0.00392886 0.00304025 0.0291037 -0.0452077 0.0197772 -0.0169918 0.06585 -0.030806 0.019141 -0.150913 0.0232787 0.132192 0.0340035 0.0265415 -0.492122 0.0477745 -1.2616 0.168236 -0.412496 0.566473 -0.197097 -1.63839 1.75522 -0.513643 0.722899 -0.336831 -1.35565 -0.0669984 -0.192445 -0.681434 0.0568816 0.825757 -0.257076 0.251929 -0.0879442 -1.25924 -0.0834917 0.067059 4.27627 0.730589 1.04957 0.263289 -10.5692 0.276462 0.0889516 41.0514 -3.61927 13.5246 -1.29394 -12.2496 -1.0728 4.38033 -44.5537 31.7182 -14.3125 11.0676 13.0046 10.5724 -4.31404 9.19886 39.7103 0.00387693 0.00310153 0.0281544 -0.0438384 0.0189995 -0.0164435 0.064505 -0.0299561 0.0187704 -0.146749 0.0227316 0.131664 0.0330661 0.0268499 -0.478546 0.0470827 -1.22362 0.163603 -0.400056 0.550861 -0.191018 -1.59099 1.70683 -0.498729 0.702977 -0.327084 -1.31028 -0.0651439 -0.18446 -0.662627 0.0569337 0.806917 -0.249984 0.246294 -0.0855181 -1.2245 -0.0811884 0.0656485 4.2253 0.710449 1.04297 0.25603 -10.2776 0.26884 0.0939642 39.8501 -3.51961 13.1285 -1.25831 -11.912 -1.04326 4.25178 -43.2847 30.8437 -13.9042 10.7625 12.6463 10.2809 -4.19045 8.97801 38.8325 -0.0963573 -0.0912281 -0.612524 0.406946 -0.280285 0.562324 -1.64866 0.0387987 -0.507312 -0.00365184 -0.270123 -3.99482 -0.0279203 -1.12706 -0.141534 -0.547961 25.4352 0.440699 8.97745 -0.0998004 5.30139 14.6497 -2.15592 5.1733 -1.43893 3.13906 19.6817 -0.347386 6.46546 -0.115689 4.13578 -21.0766 0.327015 -6.67003 0.107303 -0.0455314 0.107994 -1.98485 -129.882 -0.6061 -38.8966 -0.200814 -3.08745 -0.19485 -10.0168 -793.301 -10.4019 -275.339 -3.24242 0.615339 -3.30603 -98.8165 396.285 -36.9315 137.452 -11.2411 -24.5576 -11.3795 49.3928 -239.283 -1060.31 -0.0958635 -0.0941781 -0.590448 0.39121 -0.26364 0.543952 -1.6217 0.0377258 -0.499496 -0.00358913 -0.266395 -4.00279 -0.0271644 -1.13537 -0.137743 -0.556512 24.6275 0.428091 8.6943 -0.0976668 5.13363 14.1652 -2.09798 5.00375 -1.40031 3.03629 18.8246 -0.338909 6.18213 -0.113531 3.95843 -20.6537 0.317971 -6.53891 0.104335 -0.0446008 0.105007 -1.94775 -128.854 -0.58969 -38.6754 -0.19538 -3.00472 -0.189582 -10.0245 -769.246 -10.1058 -267.017 -3.14985 0.611056 -3.21176 -95.8464 383.92 -35.9402 133.181 -10.9404 -23.8995 -11.0748 47.8704 -234.039 -1039.72 5.8162e-05 0.00017924 -0.000959673 -0.00189377 0.0166555 -0.00786286 0.00110861 0.0389779 0.00170157 0.0452341 0.00039438 0.00817145 0.0678481 0.00754537 0.0823034 -0.00591362 0.0361972 -1.15462 -0.0247276 -1.02225 -0.055582 -0.0710042 1.1281 -0.0222218 1.5009 0.0215862 -1.19193 -0.482431 -0.888103 -0.531386 -0.742161 0.0151139 0.346517 0.0168876 0.11113 0.402132 0.119608 0.0130958 0.269128 1.46356 0.193756 0.472068 1.77541 0.495636 0.131915 -1.01773 21.5731 0.347628 6.94213 19.1005 7.20197 0.575908 -2.00291 21.2423 -0.64089 6.9353 28.2616 7.12768 -0.195621 0.181106 1.19626 7.31012e-05 0.000214443 -0.000968068 -0.00180669 0.0161312 -0.00762808 0.00122516 0.0379074 0.00170406 0.0439917 0.000413396 0.0088125 0.0659842 0.00762697 0.0800427 -0.00557715 0.0358523 -1.12288 -0.0238303 -0.99416 -0.0539213 -0.0683933 1.09711 -0.0213907 1.45966 0.0211264 -1.15679 -0.469174 -0.862904 -0.516781 -0.721289 0.0160055 0.337 0.0168613 0.108078 0.391087 0.116323 0.0128833 0.280404 1.42336 0.194664 0.4591 1.72664 0.48202 0.130374 -1.00191 20.9803 0.334004 6.75134 18.5756 7.00404 0.55871 -1.93545 20.6587 -0.619128 6.74478 27.4852 6.93187 -0.188856 0.187748 1.23179 0.109678 0.138921 0.684493 -0.948083 -0.989501 0.325242 1.95923 -0.067759 0.650622 -0.11144 0.388215 6.21308 -0.0985704 2.18179 -0.38624 1.3104 -26.0117 -0.751909 -9.19758 -0.512935 -5.2669 -33.733 0.437169 -10.8557 -0.304452 -6.60575 73.0988 0.284527 23.7834 -0.947942 13.8765 25.9649 -0.574585 8.64197 -0.191742 -0.946212 -0.185943 2.87682 204.049 -2.11556 70.4503 -0.712701 -8.28409 -0.695052 25.1345 744.184 15.8905 258.566 5.64882 10.9665 5.60421 93.3778 -902.485 6.26489 -294.116 1.41003 -7.29207 2.19854 -93.546 305.049 1414.79 0.113788 0.15262 0.650544 -0.907998 -0.992228 0.325382 1.96837 -0.0657741 0.653796 -0.108185 0.39029 6.42318 -0.0957868 2.249 -0.375302 1.35088 -25.0124 -0.72972 -8.84971 -0.497648 -5.06358 -32.5618 0.426643 -10.4757 -0.294613 -6.375 72.2008 0.283165 23.5002 -0.917667 13.7178 25.8082 -0.557709 8.59061 -0.186103 -0.918499 -0.180465 2.86016 206.721 -2.05579 71.2791 -0.692569 -8.04939 -0.675416 25.3687 718.392 15.4252 249.674 5.48395 10.6428 5.44086 90.2125 -873.437 6.11871 -284.611 1.37952 -7.06608 2.14692 -90.4974 301.588 1405.68 0.00596379 0.0151531 -0.0233307 -0.152791 0.874419 -0.416547 0.10678 0.0210271 0.0176451 -0.00358587 -0.00627297 0.680763 0.147869 0.139987 0.0279457 -0.0134693 0.972702 -0.329342 0.4575 0.149497 0.28925 -5.73744 -0.897884 -2.10414 0.0554349 -1.29016 -63.5839 -0.0540459 -21.3197 -0.134235 -13.0301 1.39233 0.180929 0.311436 0.0628754 -0.0296282 0.0567177 -0.0027761 22.2808 3.18646 5.56174 1.11119 0.607272 1.05684 0.58285 -29.8769 6.64197 -12.6974 2.42546 -3.09368 2.73944 -5.89506 -161.996 -17.6374 -57.6703 -6.33061 0.449944 -5.98166 -21.739 16.0234 101.558 0.00684324 0.0173558 -0.0251568 -0.14623 0.845588 -0.403534 0.112765 0.0204538 0.0201627 -0.00346505 -0.00427463 0.718267 0.143779 0.154954 0.0272103 -0.00172993 0.995849 -0.31994 0.461664 0.14562 0.291466 -5.53407 -0.872266 -2.03096 0.0543674 -1.24541 -61.6487 -0.052445 -20.671 -0.130196 -12.6341 1.43033 0.175995 0.328547 0.0611591 -0.0286235 0.0551749 0.00602689 22.8749 3.09833 5.81267 1.08046 0.591282 1.02761 0.702525 -30.0642 6.45232 -12.6868 2.35625 -3.01333 2.66156 -5.84735 -156.661 -17.1346 -55.7886 -6.15042 0.446416 -5.81117 -21.041 16.235 102.875 -0.641628 1.31759 0.357178 -0.598178 -1.37474 -2.15841 -11.156 -0.808342 -4.09626 -0.937497 -2.71475 54.9851 -1.44195 17.6765 -1.22057 10.7197 -15.2724 1.05694 -4.83236 0.868523 -2.54838 -23.5563 -4.74326 -10.603 -3.58883 -7.72982 93.6143 0.386439 29.1596 0.0968993 17.2114 -145.409 -7.22829 -51.884 -2.76563 -8.4163 -2.83494 -19.6797 1721.91 -29.4377 560.858 -9.10751 -24.8804 -9.18523 178.315 488.757 -21.2876 157.537 -6.14153 -17.036 -5.92695 48.8451 -694.945 -100.644 -287.604 -43.0151 -76.1063 -41.1276 -135.893 -1684.49 -718.807 -0.625444 1.2764 0.351555 -0.585465 -1.32923 -2.10044 -10.8591 -0.785771 -3.98676 -0.91133 -2.64192 53.3556 -1.40167 17.1515 -1.18649 10.4015 -14.9381 1.02663 -4.72821 0.843357 -2.49587 -22.976 -4.61297 -10.3332 -3.49023 -7.53007 90.7538 0.375435 28.2628 0.0938418 16.6809 -141.471 -7.02643 -50.4763 -2.68838 -8.18136 -2.75576 -19.1439 1671.81 -28.6155 544.526 -8.85318 -24.1857 -8.92872 173.112 477.059 -20.6764 153.79 -5.96454 -16.541 -5.75611 47.6998 -677.044 -97.8758 -280.082 -41.8297 -74.0124 -39.9941 -132.273 -1638.49 -705.44 -0.0476318 -0.0316111 -0.418716 -0.351103 0.408205 0.471195 -0.842811 0.0239626 -0.269413 -0.155538 -0.160016 -1.3358 -0.0204973 -0.463204 -0.465889 -0.300226 15.7942 0.415019 5.24476 -0.962863 3.51212 -13.3516 -6.79422 -4.62083 -4.78758 -2.64775 -28.5715 -5.02188 -9.55721 -6.29117 -5.75005 -11.2185 0.208236 -3.64348 0.0114835 -1.40134 0.0629988 -1.15296 -42.803 -0.441733 -14.6622 -0.147404 -10.0302 -0.0491177 -5.14466 -446.498 -8.21546 -148.917 -4.36091 17.3347 -3.49773 -49.8379 -381.128 -130.936 -130.481 -43.8713 -92.4408 -42.2985 -45.8655 -132.835 -492.669 -0.0454664 -0.0286872 -0.408933 -0.339576 0.393569 0.459113 -0.811965 0.0233094 -0.259437 -0.151197 -0.154061 -1.25482 -0.019926 -0.435688 -0.452935 -0.283077 15.3912 0.40363 5.1111 -0.936049 3.42203 -12.9477 -6.60588 -4.48145 -4.65481 -2.56748 -27.6639 -4.8828 -9.25362 -6.11683 -5.56735 -10.8412 0.202561 -3.52027 0.0111952 -1.36224 0.0612841 -1.11352 -40.6733 -0.42942 -13.9408 -0.143295 -9.75134 -0.0477269 -4.89667 -434.787 -7.98993 -145.013 -4.24089 16.8518 -3.40157 -48.5324 -369.928 -127.307 -126.652 -42.6551 -89.8774 -41.1259 -44.5228 -128.565 -475.565 0.172861 0.141327 1.24003 -0.249912 -1.52 -0.320405 3.06483 -0.229451 1.096 -0.174325 0.644598 5.94289 -0.0621954 2.23191 -0.315411 1.37248 -51.0176 -2.14044 -16.4544 -1.12214 -9.45158 -9.56765 -1.21784 -3.15428 -0.893881 -2.32011 100.786 -3.95349 34.652 -2.31307 21.7171 40.7255 -1.96312 14.2712 -0.67159 -1.44129 -0.681909 5.24719 187.041 -1.26723 67.6642 -0.457168 -6.54264 -0.473565 26.1624 1574.6 47.3482 514.23 15.6533 26.8023 15.4171 164.131 -275.011 -26.3811 -91.5417 -6.54543 -19.4794 -8.24644 -30.0615 480.945 1813.98 0.168804 0.13914 1.20399 -0.241409 -1.48063 -0.310574 2.98641 -0.223063 1.06782 -0.169448 0.628071 5.81452 -0.0604516 2.1822 -0.306635 1.34175 -49.5696 -2.08093 -15.987 -1.09082 -9.18266 -9.27234 -1.18311 -3.05663 -0.868347 -2.24952 98.0846 -3.84338 33.7225 -2.24856 21.1339 39.6547 -1.90846 13.8952 -0.652887 -1.40093 -0.662916 5.10837 182.62 -1.23169 66.0438 -0.444363 -6.36059 -0.460303 25.5228 1530.27 46.0322 499.747 15.2182 26.0549 14.9886 159.504 -266.812 -25.6312 -88.8091 -6.35704 -18.925 -8.01108 -29.1608 468.131 1766.58 -0.688674 1.82522 0.587832 -5.04204 -5.98012 1.21208 -11.816 -1.37396 -4.27097 -1.18789 -2.88769 76.2959 -1.02576 25.0861 -0.74116 14.9771 -25.4762 -5.45893 -8.46757 -2.12834 -4.95662 -192.73 -2.80452 -65.2966 -3.42409 -42.9501 400.89 -2.1538 130.352 -1.16914 78.5008 -152.386 -12.0708 -53.8293 -4.58831 -10.5376 -4.50511 -20.0141 2387.12 -20.639 788.884 -6.3433 -14.6374 -6.55306 258.51 833.556 121.576 277.93 45.5408 48.4438 42.1462 93.6647 -5528.95 -111.374 -1870.42 -42.1999 -105.025 -42.3171 -641.734 -1747.86 538.912 -0.660524 1.79619 0.548624 -4.88176 -5.84866 1.1914 -11.4098 -1.33535 -4.12607 -1.15436 -2.79151 74.6263 -0.996796 24.5394 -0.720078 14.6512 -24.2672 -5.30322 -8.06414 -2.06574 -4.71689 -186.984 -2.71451 -63.3508 -3.32061 -41.6751 390.905 -2.0924 127.116 -1.13475 76.5518 -147.48 -11.7317 -52.1072 -4.45943 -10.2403 -4.37855 -19.3809 2330.14 -20.0559 770.086 -6.164 -14.2205 -6.36784 252.371 799.416 118.109 266.524 44.2466 47.0219 40.947 89.8177 -5367.79 -108.046 -1815.91 -40.9385 -101.946 -41.0564 -623.035 -1693.5 557.504 -0.100224 -0.0943235 -0.630439 0.390587 -0.262117 0.570752 -1.65994 0.0322489 -0.551761 -0.024778 -0.305946 -4.07409 -0.0324595 -1.3443 -0.180072 -0.701229 27.8773 0.594588 9.36538 -0.0214552 5.51481 14.0847 -2.04021 4.85061 -1.65708 2.92112 18.3577 -0.435164 5.96906 -0.514441 3.67108 -20.5902 0.264818 -6.85305 0.0862581 -0.222807 0.0943027 -2.28123 -131.466 -0.702675 -43.5321 -0.219271 -3.91635 -0.200172 -14.3362 -925.08 -13.932 -310.089 -4.53789 -0.662679 -4.42699 -104.504 381.224 -35.0274 129.994 -10.3763 -28.1101 -11.1862 45.1489 -226.946 -1045.06 -0.0982994 -0.0938974 -0.610831 0.377999 -0.25134 0.553779 -1.62112 0.0313587 -0.538865 -0.0241135 -0.298906 -4.0085 -0.0315713 -1.32282 -0.175164 -0.691258 27.0597 0.578082 9.09082 -0.021047 5.35293 13.6637 -1.98446 4.70596 -1.61189 2.83397 17.727 -0.423357 5.76285 -0.500669 3.54476 -20.08 0.257509 -6.6833 0.083877 -0.216819 0.0916995 -2.22474 -128.846 -0.683446 -42.6668 -0.213274 -3.80959 -0.1947 -14.0526 -898.497 -13.5454 -301.179 -4.41196 -0.640374 -4.30413 -101.503 370.126 -34.0709 126.214 -10.0933 -27.3441 -10.8808 43.8383 -221.165 -1019.46 -0.0195132 -0.0337447 -0.031528 0.338785 -0.0373773 -0.32612 -0.362742 0.0741278 -0.118094 0.0578592 -0.0680387 -1.49041 -3.31914e-05 -0.532547 -0.0022753 -0.332727 1.14967 -0.737759 0.289194 -0.825799 0.0460448 12.9067 -0.829697 4.17958 -0.261647 2.63685 2.40099 1.23671 0.595394 -1.77195 0.223817 -4.95661 0.663873 -1.63146 0.22062 0.514179 0.235535 -0.530107 -48.0404 -0.0137105 -16.7751 0.00681628 -0.0637388 -0.00212894 -6.09527 -32.2872 13.9346 -9.02454 4.34692 15.6012 4.29118 -1.83895 369.691 -13.7241 121.325 -4.83829 -3.44284 -4.53215 39.1466 -59.9075 -289.253 -0.0213116 -0.0383075 -0.0257405 0.324484 -0.0274945 -0.319805 -0.373813 0.0720219 -0.121921 0.0561655 -0.0704601 -1.56581 -0.000124509 -0.556717 -0.00232231 -0.346906 1.0246 -0.718029 0.249678 -0.803682 0.0251417 12.4558 -0.80845 4.03234 -0.255629 2.54446 2.03229 1.20254 0.478068 -1.72351 0.157026 -5.01 0.64501 -1.65037 0.214352 0.499115 0.228847 -0.537148 -49.186 -0.0152883 -17.1365 0.00596237 -0.0643086 -0.00273496 -6.2022 -29.6243 13.562 -8.17686 4.231 15.1834 4.1768 -1.58342 357.679 -13.3769 117.368 -4.71603 -3.37081 -4.41803 37.8587 -59.9699 -290.753 0.101684 0.143498 0.56748 -1.08536 -1.08486 0.636481 1.79564 -0.092164 0.607003 -0.108481 0.371085 6.09951 -0.00856568 2.23273 -0.260714 1.3995 -23.0372 -0.654894 -7.50649 -0.55457 -4.41147 -44.5283 2.28144 -14.5142 0.929037 -9.3392 70.905 2.56764 24.0915 -0.999751 14.8034 23.6825 -0.766117 7.97943 -0.24186 -0.887971 -0.274757 2.70574 193.07 -0.179765 68.6202 -0.0496498 -5.42101 -0.0843226 25.735 702.632 15.1129 230.9 5.22808 13.1214 5.05179 74.6573 -1371.38 39.2979 -452.648 14.5473 12.8039 14.0162 -147.008 277.351 1268.56 0.101335 0.145494 0.545589 -1.04879 -1.06359 0.621315 1.76705 -0.0894409 0.597267 -0.105238 0.365098 6.05439 -0.00832296 2.21218 -0.253227 1.38554 -22.2671 -0.635479 -7.25457 -0.537965 -4.26256 -43.1487 2.21898 -14.063 0.904456 -9.04989 69.2075 2.49539 23.5141 -0.970733 14.4477 23.2077 -0.743427 7.81903 -0.234668 -0.861315 -0.266628 2.65116 190.29 -0.174671 67.5758 -0.0482421 -5.26531 -0.0819343 25.3079 680.354 14.6673 223.566 5.0739 12.7316 4.90285 72.2762 -1330.14 38.2288 -439.014 14.1522 12.4764 13.6352 -142.564 271.22 1242.51 0.0247533 0.0219926 0.188335 -0.385742 0.106141 -0.0524612 0.422902 0.0260244 0.106891 -0.038545 0.0316504 0.982421 0.101235 0.178444 -0.235995 -0.0131705 -7.93718 -0.0921144 -2.71826 0.0753213 -1.60097 -13.195 0.59063 -4.47575 -0.192172 -2.56293 -7.57803 1.32238 -2.87542 0.345072 -1.88729 5.3766 0.220896 1.50628 0.0809296 -0.322175 0.0772331 0.311123 32.1829 2.19001 7.51428 0.764392 -5.09141 0.727873 0.340741 251.527 2.20838 85.4228 0.691953 -1.145 0.552994 29.5337 -338.864 9.01723 -114.559 3.05006 -4.36675 3.33269 -39.2439 60.643 269.694 0.0252319 0.0243375 0.180352 -0.372957 0.0983477 -0.0493078 0.421146 0.0253255 0.107238 -0.037483 0.0327577 1.01933 0.0985092 0.194822 -0.22956 -3.13312e-05 -7.66118 -0.089429 -2.62425 0.0736068 -1.54527 -12.7975 0.575014 -4.34105 -0.186584 -2.48534 -7.19505 1.28665 -2.73816 0.335966 -1.80034 5.31283 0.214963 1.49285 0.0787546 -0.313297 0.075159 0.311877 32.6833 2.13104 7.76892 0.743804 -4.95258 0.708278 0.484779 243.422 2.14453 82.6777 0.671848 -1.12088 0.536694 28.5895 -328.997 8.77954 -111.225 2.96975 -4.2419 3.24456 -38.1028 59.6914 266.914 -36 0.259097 -0.114251 1.18033 1.09535 0.889613 -1.4168 4.58836 -0.0608244 1.62599 -0.0106293 1.09519 -4.97022 0.00436919 -1.50062 -0.0752773 -0.743431 -44.3307 0.560434 -14.3585 1.3411 -7.91448 42.1736 4.11469 13.3539 2.22743 7.82214 -64.2341 -0.841378 -21.3311 -0.859052 -12.8283 60.9941 -0.480954 21.2063 -0.213977 -0.0257372 -0.163462 7.663 -161.394 0.0691759 -50.4498 0.0550688 -1.6701 0.0227861 -14.5423 1248.22 -6.66898 408.865 -3.39844 -20.9835 -1.92119 131.472 1218.39 82.831 394.193 27.1881 47.5334 26.469 123.132 720.875 1746.69 0.250623 -0.114319 1.15055 1.06224 0.870437 -1.37919 4.44999 -0.0591793 1.57719 -0.0103755 1.06259 -4.90263 0.00421618 -1.48243 -0.0732567 -0.736898 -43.1597 0.54448 -13.9798 1.30356 -7.70675 40.9543 4.00064 12.9666 2.16532 7.59494 -62.6551 -0.818416 -20.8072 -0.835691 -12.5134 59.2067 -0.467978 20.5862 -0.208172 -0.0253774 -0.159051 7.43985 -158.442 0.0665663 -49.559 0.0533072 -1.62524 0.0219169 -14.3085 1214.76 -6.47579 397.911 -3.30145 -20.3944 -1.8651 127.954 1183.69 80.5355 382.953 26.4346 46.2093 25.7353 119.611 700.057 1693.01 0.000586422 0.00163788 -0.00275963 -0.000670517 0.0126338 -0.00474619 0.010832 0.0801232 0.00349006 0.0881648 0.00220248 0.0709306 0.0308456 0.0215032 0.0736296 0.0154957 0.112512 -1.39478 0.0358659 -1.20072 0.0273676 -0.0237792 1.59723 -0.0090353 1.63455 -0.0177617 -0.844148 0.0717999 -0.278801 0.0633945 -0.167294 0.146511 0.714445 0.0479048 0.249481 0.786239 0.249306 0.0156959 2.25767 0.648859 0.708142 0.267952 1.54799 0.251189 0.205901 -3.4011 27.9389 -1.10159 9.47684 24.0514 9.16626 -0.34664 -0.661864 30.3645 -0.24257 11.4054 31.0756 10.9957 -0.0954244 1.75125 10.5848 0.000653764 0.00178954 -0.00287106 -0.000473575 0.0119681 -0.00450949 0.0112768 0.077905 0.0036438 0.0857253 0.00229353 0.0731046 0.029994 0.0222903 0.0715922 0.0158988 0.113158 -1.35606 0.0361291 -1.16738 0.0273778 -0.0197286 1.55302 -0.00764038 1.58928 -0.0165604 -0.810134 0.0698439 -0.267526 0.0616608 -0.160523 0.14909 0.694666 0.0488094 0.242575 0.764484 0.242405 0.0160175 2.28207 0.630946 0.717571 0.260549 1.50515 0.244249 0.209922 -3.38226 27.1633 -1.09624 9.21375 23.3837 8.91179 -0.34546 -0.579029 29.524 -0.214084 11.0897 30.215 10.6913 -0.0853414 1.76189 10.6202 0.0897565 0.117785 0.502528 -0.881734 -0.0512812 -0.00239096 1.66125 -0.129202 0.52001 -0.0574543 0.281873 5.26134 -0.105764 1.57573 -0.00334789 0.843725 -17.6856 -2.13944 -6.1006 -1.39441 -3.2042 -33.7454 2.95976 -11.7205 2.1841 -7.14259 4.20006 -0.945551 -0.0553137 -0.603458 -0.908708 22.7651 -1.13758 7.28481 -0.326368 -0.493942 -0.363258 2.22479 172.209 -2.26327 53.5727 -0.707859 -0.0403531 -0.747263 15.3172 468.918 40.6092 160.069 14.5016 26.3886 14.1714 55.8704 -971.32 53.4769 -333.19 17.8742 38.1813 17.911 -117.476 276.422 1221.72 0.0941745 0.130893 0.475415 -0.843139 -0.077177 0.00486259 1.67826 -0.12539 0.526624 -0.0556623 0.286789 5.46994 -0.102765 1.65019 -0.00306522 0.891345 -16.9656 -2.07693 -5.8548 -1.35379 -3.06765 -32.5452 2.88194 -11.3073 2.12778 -6.89142 5.07035 -0.916875 0.275143 -0.585119 -0.686061 22.7099 -1.10394 7.27488 -0.316623 -0.478429 -0.352479 2.22717 175.109 -2.19909 54.6452 -0.687754 -0.0351238 -0.726053 15.745 451.917 39.428 154.295 14.0807 25.623 13.76 53.8752 -939.448 52.0742 -322.303 17.4061 37.2025 17.4414 -113.668 274.018 1217.4 0.00952987 0.00737959 0.0706988 -0.10981 0.0478114 -0.0409412 0.159719 0.0247897 0.0439508 0.0897481 0.0226325 0.32082 0.0570289 0.0837583 0.294954 0.0608764 -3.06474 -0.0323998 -1.09291 -0.348645 -0.682285 -3.97971 -0.796731 -1.40924 -0.517741 -0.776161 -3.27737 1.53586 -1.23544 0.794415 -0.825296 2.00284 0.207356 0.590372 0.0641136 0.751475 0.0693461 0.146036 10.3777 1.22544 2.96257 0.400411 6.34009 0.416203 0.660526 99.7246 0.780359 34.8266 0.270317 7.67319 0.281256 12.6119 -108.223 -14.7136 -37.6957 -6.09251 -9.64048 -4.84595 -13.6565 22.3113 96.3271 0.00940221 0.00752381 0.0683977 -0.106488 0.0459363 -0.0396211 0.156443 0.0241067 0.0431154 0.0872765 0.0222357 0.319441 0.055457 0.083941 0.286829 0.0606968 -2.9726 -0.0314885 -1.06022 -0.339005 -0.661928 -3.86463 -0.774719 -1.36858 -0.503425 -0.753658 -3.16786 1.49352 -1.19496 0.772538 -0.798652 1.95703 0.201643 0.577236 0.0623471 0.730779 0.0674353 0.14306 10.2519 1.19167 2.93441 0.389375 6.16543 0.404732 0.660197 96.8088 0.758452 33.8108 0.262726 7.46103 0.273372 12.2455 -105.142 -14.3071 -36.6236 -5.92423 -9.37392 -4.71207 -13.2688 21.7747 94.1913 -0.157937 -0.144753 -1.08327 0.434596 1.16655 0.207228 -2.69685 0.0308858 -0.843662 0.0447863 -0.499416 -6.30692 0.0515833 -1.96886 0.162755 -1.17538 45.0224 0.232265 15.765 -0.283694 9.47683 15.6457 0.820368 4.98988 0.646927 3.03163 -82.753 2.57699 -27.3135 1.42538 -16.0541 -34.4539 0.25778 -11.0205 0.084486 0.357371 0.0857595 -3.37119 -204.718 1.10638 -65.3833 0.381849 3.45549 0.359828 -19.9546 -1404.62 -7.01548 -484.892 -1.02598 3.31416 -2.06691 -172.364 423.232 16.9283 137.138 4.96798 13.1904 5.31566 43.1184 -391.025 -1715.45 -0.15587 -0.146532 -1.04798 0.417852 1.14396 0.198444 -2.64212 0.0300297 -0.826947 0.0435173 -0.489596 -6.25785 0.0501562 -1.95621 0.158189 -1.168 43.6711 0.225351 15.2935 -0.276546 9.19323 15.1293 0.796541 4.82386 0.628235 2.93089 -80.8155 2.50513 -26.6754 1.38518 -15.6807 -33.6723 0.250633 -10.7728 0.082143 0.347224 0.0833815 -3.29698 -201.774 1.07577 -64.4813 0.371285 3.3585 0.349865 -19.705 -1363.66 -6.81169 -470.776 -0.99406 3.23649 -2.00646 -167.361 410.045 16.44 132.85 4.82338 12.8114 5.16174 41.7591 -381.688 -1677.34 0.00201727 0.00663326 -0.0379744 -0.0711378 0.651673 -0.312837 0.038971 0.0169852 0.0112242 -0.0145973 0.00278817 0.304452 0.0564225 0.0954302 -0.117193 0.044427 1.43302 -0.238803 0.504386 0.212798 0.357498 -2.66584 -0.377229 -0.877554 1.01083 -0.576783 -46.6332 -0.0111303 -15.5383 -0.76916 -9.46684 0.533459 0.151631 0.162416 0.0582508 -0.129142 0.056601 0.0439585 10.048 1.21848 3.22035 0.420454 -2.52531 0.419807 0.994527 -40.2977 4.31306 -13.9597 0.814286 -4.09153 1.03252 -4.97896 -75.1861 -7.32096 -24.8722 -2.55017 18.7362 -2.60589 -8.17284 6.40481 43.6373 0.0026509 0.00812301 -0.0383795 -0.0677232 0.630991 -0.30346 0.0440257 0.0165395 0.0129674 -0.0141758 0.00395543 0.332153 0.0548869 0.104847 -0.113946 0.0504559 1.42071 -0.231942 0.499606 0.207181 0.353239 -2.5651 -0.366627 -0.844255 0.983389 -0.555381 -45.2524 -0.0107774 -15.0781 -0.747887 -9.18671 0.573255 0.147651 0.176191 0.0567128 -0.125412 0.055109 0.0488876 10.5499 1.18532 3.39155 0.409009 -2.45534 0.408378 1.054 -39.6963 4.18895 -13.7458 0.790137 -3.9834 1.00229 -4.8994 -72.6023 -7.11533 -24.0158 -2.47861 18.2277 -2.5328 -7.89034 6.7129 45.2884 -0.100894 -0.130165 -0.591649 0.92583 0.456258 -0.15134 -1.80436 0.0480277 -0.517975 0.027057 -0.27427 -5.83058 0.0641896 -1.62914 -0.00266694 -0.79798 22.4655 0.49711 8.05264 0.352732 4.55175 32.9402 -1.55267 10.4766 -0.522163 6.39727 -33.9931 -2.81064 -11.034 -1.07649 -6.06599 -23.9213 0.402818 -7.24806 0.136878 0.207244 0.130136 -1.94032 -191.582 1.37172 -57.0792 0.475081 -0.138903 0.454788 -14.4543 -642.558 -10.8129 -225.34 -4.39519 -7.7455 -3.89853 -82.4939 881.265 -26.2227 284.986 -8.03625 -7.51396 -8.75897 89.107 -281.09 -1312.29 -0.105132 -0.14383 -0.560454 0.886571 0.472978 -0.156053 -1.81673 0.0465799 -0.524421 0.0260918 -0.279237 -6.04518 0.0623394 -1.70937 -0.00305799 -0.851169 21.567 0.481854 7.73733 0.341808 4.36876 31.7945 -1.51189 10.1082 -0.509577 6.17297 -34.1381 -2.74072 -11.0906 -1.05184 -6.11554 -23.8114 0.390616 -7.23164 0.132733 0.199589 0.126177 -1.94809 -194.465 1.33215 -58.2279 0.461401 -0.145179 0.441675 -14.9637 -619.608 -10.4857 -217.378 -4.26448 -7.5095 -3.78159 -79.6335 852.864 -25.5353 275.753 -7.82605 -7.33827 -8.52944 86.1867 -278.204 -1305.5 0.00797133 0.0146767 0.00835434 -0.124886 0.0136707 0.130452 0.140275 -0.0233426 0.0384308 -0.0565403 0.0197006 0.65447 0.0430573 0.199236 -0.167596 0.128308 -0.31884 0.787739 0.00608395 1.02783 0.176914 -4.69001 0.766744 -1.50912 0.851663 -0.996799 -0.929942 2.59885 0.390475 1.46817 0.717587 1.81904 -0.19917 0.536473 -0.0558209 -0.48319 -0.0701338 0.130596 21.3698 0.930943 6.72133 0.341765 -3.6006 0.289836 1.96446 9.50203 -15.9777 0.896328 -5.76083 -20.847 -5.33345 -1.16228 -132.426 13.8668 -43.1687 4.62241 15.5653 4.58786 -13.7069 20.8774 114.709 0.00858333 0.0163619 0.00614534 -0.119568 0.00974577 0.127927 0.143514 -0.022681 0.0397601 -0.0549467 0.0206058 0.681285 0.0418839 0.208734 -0.162887 0.133795 -0.269835 0.765939 0.0194162 0.999399 0.180184 -4.52462 0.745817 -1.45546 0.82829 -0.962009 -0.774999 2.52644 0.422705 1.42745 0.723595 1.8296 -0.193525 0.542091 -0.0542341 -0.469571 -0.0681464 0.133914 21.7436 0.90557 6.85781 0.33244 -3.49941 0.281955 2.01812 8.42275 -15.5356 0.597245 -5.60139 -20.2702 -5.18587 -1.22298 -128.081 13.4887 -41.7467 4.49637 15.1383 4.46281 -13.2514 20.8205 114.821 0.581276 -1.18968 -0.333337 0.5277 1.37058 1.9002 10.1075 0.554657 3.91934 0.611296 2.7483 -49.6425 1.26765 -15.636 0.898591 -9.26503 14.2566 -2.2174 4.54618 -1.45166 2.23223 20.786 4.12391 9.5496 3.66115 6.81067 -93.3299 -0.367356 -29.6943 -0.285834 -17.2773 131.745 5.00509 48.8163 1.96976 5.55693 2.02294 19.6104 -1554.55 25.8634 -499.603 8.05443 18.2157 8.08954 -154.382 -456.285 46.1027 -147.823 13.9735 29.5622 14.1838 -46.3475 613.265 87.6004 257.602 39.8335 76.8748 37.9205 123.098 1526.23 664.777 0.566797 -1.15204 -0.328418 0.516994 1.32513 1.84948 9.84004 0.539191 3.81483 0.594265 2.67455 -48.1619 1.23226 -15.168 0.873522 -8.98739 13.9514 -2.15459 4.4503 -1.41016 2.18873 20.2839 4.01098 9.3095 3.56054 6.6368 -90.4755 -0.356884 -28.7819 -0.277483 -16.7446 128.192 4.8655 47.4949 1.91481 5.40208 1.9665 19.0767 -1509.13 25.1414 -484.981 7.8296 17.7076 7.86372 -149.847 -445.512 44.7964 -144.353 13.5771 28.7162 13.7817 -45.274 597.665 85.1974 250.925 38.7374 74.7597 36.877 119.838 1484.67 652.979 -0.00748473 -0.00650199 -0.055872 0.107709 -0.0322437 0.0207647 -0.134828 0.0642312 -0.0243908 0.129461 -0.00104771 -0.289809 0.033996 -0.0318205 0.317408 0.0081126 2.09718 -0.205125 0.810666 -0.70351 0.476602 4.09308 -1.95947 1.37386 -1.02806 0.78356 2.23365 1.87116 0.991633 1.14692 0.603434 -1.80533 0.57007 -0.420173 0.197817 1.14745 0.173722 -0.0219008 -9.45074 0.729968 -1.76072 0.260206 6.8134 0.189135 0.329982 -59.1896 3.8121 -21.8933 1.28207 13.1475 1.30707 -8.7763 116.812 -36.8208 39.1783 -12.1242 -19.1772 -12.3911 13.234 -21.4398 -85.9345 -0.00767509 -0.00728266 -0.0534843 0.103879 -0.0297838 0.0197452 -0.134631 0.0624502 -0.0248995 0.125862 -0.00173545 -0.302426 0.0330537 -0.0378316 0.308597 0.00374268 2.0233 -0.199494 0.782905 -0.684138 0.460116 3.96366 -1.90548 1.33043 -0.99979 0.758589 2.11688 1.81933 0.945809 1.11504 0.575651 -1.78679 0.554263 -0.419068 0.192332 1.11556 0.168905 -0.0248361 -9.63259 0.709734 -1.86006 0.252994 6.62426 0.183889 0.271319 -57.2535 3.70746 -21.1872 1.24689 12.7855 1.27119 -8.49942 113.273 -35.8063 37.9914 -11.7902 -18.65 -12.0497 12.8332 -21.1257 -85.1875 0.0980285 0.089238 0.612905 -0.350319 0.306458 -0.581956 1.74376 -0.159356 0.640054 -0.0856858 0.37795 3.78336 0.140589 1.18981 0.139085 0.820501 -25.1841 -1.60992 -8.13836 -0.754392 -4.58981 -13.3977 3.08814 -5.5476 1.77306 -3.38371 -20.2048 1.0322 -5.60904 0.618103 -2.87384 23.1963 -1.37191 8.27409 -0.431788 -0.70031 -0.474655 3.13922 119.396 2.97018 38.3407 0.882625 2.95924 0.927151 11.8467 776.947 34.7571 254.058 11.3459 17.3534 11.4913 81.354 -384.967 54.9674 -149.819 16.5632 30.7195 17.7467 -64.9743 274.085 1066.12 0.0970002 0.090759 0.592009 -0.336964 0.291658 -0.563627 1.7104 -0.154866 0.627346 -0.0831999 0.370548 3.76226 0.136744 1.18482 0.135324 0.81461 -24.4059 -1.56482 -7.88595 -0.732926 -4.44619 -12.9566 3.00492 -5.37019 1.72574 -3.27538 -19.436 1.00502 -5.38362 0.601998 -2.75203 22.6861 -1.33324 8.08937 -0.419595 -0.679915 -0.461262 3.06733 117.843 2.88894 37.8651 0.858508 2.8792 0.901806 11.7151 753.768 33.784 246.466 11.0283 16.861 11.1696 78.914 -372.962 53.4894 -145.214 16.1208 29.9029 17.2712 -63.0174 267.665 1043.15 0.540725 -1.62361 -1.18587 3.25726 6.80804 -0.915689 9.2929 1.09645 3.46374 1.01241 2.4265 -67.7541 1.0699 -22.0235 0.675966 -12.9722 51.8065 2.40775 16.0156 0.307201 9.62275 124.556 3.14718 43.6123 3.01189 29.168 -455.949 0.143889 -149.584 -1.34323 -90.3919 119.913 9.63029 43.2592 3.6497 8.96079 3.63283 16.6409 -2118.68 21.6421 -694.873 6.74293 13.3704 6.96308 -224.063 -1699.61 -57.0108 -540.369 -17.1792 -10.5453 -19.7827 -163.162 3573.69 97.5276 1235.99 43.2901 83.171 40.482 442.23 1375.79 -991.264 0.522147 -1.58698 -1.14389 3.15877 6.63233 -0.895333 9.00392 1.06579 3.35713 0.984054 2.35276 -66.0469 1.03996 -21.4701 0.656977 -12.647 50.1684 2.33925 15.504 0.297325 9.31498 120.94 3.0549 42.3481 2.92486 28.325 -443.722 0.139308 -145.576 -1.30659 -87.9692 116.315 9.36105 41.9673 3.54767 8.70983 3.53126 16.1479 -2063.43 21.0365 -676.776 6.5542 12.9946 6.7682 -218.242 -1648.02 -55.3916 -523.89 -16.6905 -10.2228 -19.2218 -158.135 3471.37 94.7238 1200.63 42.0512 80.795 39.3228 429.593 1335.25 -976.878 -0.163579 -0.146272 -1.12909 0.377229 1.27621 0.242971 -2.70322 0.0481053 -0.917343 0.0559945 -0.564243 -6.27925 0.0772162 -2.1884 0.206599 -1.36551 49.9743 0.51541 16.8932 -0.196026 10.1044 13.6205 0.700658 4.68323 0.550682 3.24288 -89.6842 2.15449 -29.4644 1.54446 -17.5392 -33.5063 0.394803 -11.3073 0.1296 0.433387 0.134785 -3.86123 -202.212 1.64912 -69.4577 0.540751 4.35928 0.559752 -24.5133 -1658.87 -12.7948 -558.363 -3.74983 2.29692 -3.91764 -189.784 368.82 14.3923 125.627 4.43716 11.6863 4.47183 43.6756 -369.172 -1674.86 -0.159002 -0.14206 -1.09817 0.366989 1.24075 0.236381 -2.62816 0.0467801 -0.891877 0.0544533 -0.548582 -6.10235 0.0750894 -2.12681 0.200912 -1.3271 48.6016 0.50122 16.4291 -0.19061 9.82683 13.248 0.681393 4.55512 0.53555 3.1541 -87.2029 2.09514 -28.6491 1.50194 -17.0539 -32.5784 0.383927 -10.9942 0.126029 0.421459 0.131072 -3.75432 -196.557 1.6037 -67.5162 0.525857 4.23927 0.544335 -23.8287 -1613.26 -12.4426 -543.01 -3.64659 2.2333 -3.80979 -184.565 358.709 13.9964 122.183 4.31515 11.365 4.34886 42.4779 -358.962 -1628.45 -0.00307878 -0.00532096 -0.00571786 0.0545569 -0.000132506 -0.0530153 -0.057198 -0.0266072 -0.004656 -0.061399 -0.00179456 -0.234824 0.15925 -0.0697847 -0.0386951 -0.024581 0.209774 0.498101 0.0683106 0.747623 0.0581954 2.07876 1.38283 0.412169 0.737051 0.344227 -0.0146339 -0.464756 0.17031 -0.527672 0.185144 -0.781416 -0.240783 -0.131222 -0.0914469 -0.555099 -0.093651 0.0418145 -7.56716 3.37538 -2.3429 1.15969 -0.8231 1.12674 -0.665073 -5.90384 -9.46842 -1.94596 -3.26909 -14.206 -2.68518 -0.66706 59.5458 26.7833 14.5517 8.48929 14.3431 8.51482 1.22231 -9.44357 -45.5794 -0.00335484 -0.00602289 -0.00480039 0.0522863 0.00123859 -0.0519671 -0.0588764 -0.0258824 -0.00562217 -0.0597198 -0.00240916 -0.246346 0.154841 -0.0738633 -0.0376444 -0.0275116 0.189564 0.48426 0.0615537 0.72689 0.0535566 2.00677 1.34442 0.395867 0.716527 0.331697 -0.060955 -0.451938 0.150023 -0.513183 0.170671 -0.789232 -0.234223 -0.137476 -0.0889515 -0.539918 -0.0910961 0.0373133 -7.74012 3.28194 -2.40559 1.12759 -0.800748 1.09554 -0.689223 -5.46718 -9.20532 -1.79978 -3.17826 -13.812 -2.61046 -0.617017 57.623 26.0394 14.056 8.25331 13.9438 8.27818 1.15648 -9.44801 -45.7866 -0.101054 -0.143767 -0.547846 1.09317 0.944582 -0.609428 -1.78504 0.086184 -0.57156 0.0830503 -0.324423 -6.11343 0.00350184 -1.91392 0.10602 -1.10958 22.2356 0.366718 7.79343 0.118763 4.55801 44.8465 -1.67768 14.7137 -0.473975 9.21815 -61.7631 -1.54022 -21.1001 0.415778 -12.8447 -23.5449 0.713886 -7.65354 0.22995 0.66519 0.242568 -2.42388 -193.537 0.073281 -61.9745 0.0143907 2.16793 0.0481717 -19.0919 -678.138 -9.18573 -234.006 -3.3635 -4.18804 -2.78402 -83.4465 1381.16 -26.8422 457.842 -10.388 -3.41167 -9.84454 149.902 -275.754 -1265.14 -0.100825 -0.146001 -0.526273 1.05613 0.927655 -0.595141 -1.75765 0.083625 -0.563126 0.0805179 -0.319937 -6.07309 0.00340217 -1.90411 0.102899 -1.10485 21.4833 0.355409 7.53178 0.114434 4.40398 43.4529 -1.63237 14.2552 -0.462319 8.93122 -60.3363 -1.49702 -20.6114 0.403229 -12.5469 -23.0819 0.692629 -7.50499 0.223081 0.644765 0.235334 -2.37815 -190.852 0.0711951 -61.1542 0.0139791 2.10404 0.0468047 -18.8646 -656.453 -8.90691 -226.55 -3.26173 -4.04989 -2.69891 -80.806 1339.54 -26.1268 444.028 -10.111 -3.35095 -9.582 145.365 -269.737 -1239.59 0.026045 0.0189542 0.227745 0.178131 -0.243717 -0.24395 0.436483 -0.119996 0.157323 0.0574922 0.103093 0.797257 0.0854913 0.317758 0.317648 0.238425 -9.65617 -2.86426 -3.19597 -0.0411633 -2.02616 6.08899 6.72617 2.5619 5.64076 1.81259 17.5464 -2.59373 6.14209 1.30002 3.57881 5.51385 -1.01194 1.93962 -0.32788 0.488707 -0.3382 0.715454 25.6007 1.84918 9.66173 0.527629 6.86743 0.574947 3.98128 306.619 60.9084 101.781 20.8946 1.41951 20.3279 33.609 156.336 115.724 61.3574 41.1658 97.1198 37.6073 26.4274 61.9924 258.991 0.0245652 0.0164601 0.223512 0.171733 -0.233801 -0.238506 0.41812 -0.116749 0.150875 0.0559224 0.0989762 0.732868 0.0831629 0.294861 0.309014 0.223356 -9.43552 -2.78677 -3.12306 -0.0402677 -1.97954 5.89709 6.54363 2.48344 5.48765 1.75799 16.9513 -2.52351 5.93568 1.26463 3.45771 5.30925 -0.984553 1.86862 -0.319007 0.475364 -0.329048 0.689881 23.9826 1.79882 9.09129 0.513246 6.68075 0.559279 3.77017 299.177 59.2605 99.3129 20.3292 1.3857 19.7779 32.7951 151.639 112.583 59.5399 40.0487 94.4835 36.5867 25.6589 59.8467 248.923 -37 -0.282587 0.125579 -1.29559 -1.22144 -0.779461 1.46118 -5.00386 0.0626503 -1.7982 0.0715165 -1.1066 5.46556 0.0555886 1.63201 0.255563 1.09176 48.6615 -0.718723 15.3386 -1.19341 8.57259 -47.027 -3.52705 -14.1107 -1.41569 -7.88839 56.3095 1.37197 19.3754 1.10092 11.9302 -66.5154 0.491868 -23.3474 0.232447 0.559366 0.182911 -8.5872 177.505 1.22826 55.0944 0.35135 5.56817 0.410891 15.6113 -1370.18 9.26351 -440.882 5.12577 17.8026 2.99593 -136.35 -1358.58 -71.9207 -424.526 -24.1539 -32.428 -23.6417 -121.78 -786.118 -1901.08 -0.273239 0.125884 -1.26311 -1.18436 -0.764241 1.42259 -4.85203 0.0609605 -1.74398 0.0695889 -1.07328 5.39614 0.0540923 1.61415 0.248576 1.07799 47.3799 -0.698317 14.9358 -1.15985 8.34852 -45.6643 -3.42913 -13.6994 -1.37588 -7.65744 54.9822 1.33441 18.9166 1.07095 11.6467 -64.5579 0.478641 -22.6623 0.226149 0.544338 0.177981 -8.33655 174.365 1.19517 54.1608 0.341935 5.41592 0.399831 15.3766 -1333.52 8.99715 -429.1 4.98057 17.2996 2.90965 -132.717 -1319.84 -69.9247 -412.388 -23.4837 -31.5187 -22.9855 -118.275 -763.342 -1842.21 0.00202152 0.00324579 0.00482861 -0.0408231 0.00892565 0.0351551 0.0369916 0.000420923 0.0097817 0.0107291 0.00498776 0.141703 -0.264427 0.0427169 -0.175648 0.0249335 -0.188702 0.283558 -0.055005 -0.0504502 -0.0202107 -1.54809 -0.53867 -0.497511 -0.471668 -0.306369 -0.586609 4.42403 -0.192492 3.02414 -0.122779 0.498839 0.00465217 0.144044 0.0168352 0.0969229 0.0178722 0.0333589 4.52191 -5.55472 1.41351 -1.89396 -3.68899 -1.79416 0.409945 5.62387 -5.66383 1.71754 -2.04701 1.02707 -2.05801 0.469061 -44.112 -10.6161 -14.4124 -4.93781 -9.24523 -4.03935 -4.60493 5.95381 28.0117 0.00217651 0.0036533 0.00422021 -0.0392407 0.00788203 0.0344454 0.0378469 0.000419264 0.0101429 0.0104458 0.00523347 0.148227 -0.257083 0.0450245 -0.170765 0.0263443 -0.17396 0.275789 -0.0503041 -0.048968 -0.0177084 -1.49659 -0.523512 -0.480824 -0.458425 -0.296083 -0.543575 4.30142 -0.178209 2.94033 -0.113992 0.501772 0.00461241 0.145687 0.0163994 0.0943627 0.0174089 0.0343445 4.61616 -5.40046 1.44769 -1.84136 -3.58643 -1.74433 0.423141 5.27735 -5.50865 1.60627 -1.99088 0.996919 -2.00156 0.434763 -42.7259 -10.3175 -13.9577 -4.79938 -8.98575 -3.92585 -4.45844 5.93815 28.0654 -0.0969613 -0.127114 -0.551779 0.927864 0.292886 -0.124644 -1.79401 0.131177 -0.568829 0.0456188 -0.316753 -5.6749 0.134813 -1.81576 -0.0823031 -1.01879 19.4232 2.09596 6.70677 1.29368 3.57544 35.5095 -1.6312 12.174 -1.42951 7.56436 -21.6666 1.68294 -6.28905 0.715359 -2.94194 -24.5818 1.1527 -7.93202 0.337569 0.384298 0.375216 -2.47338 -185.713 2.8886 -60.2793 0.899919 -1.8102 0.961333 -19.032 -515.031 -40.1055 -175.929 -14.9082 -24.77 -14.0672 -61.4065 1022.09 -27.7697 347.544 -10.4755 -23.4832 -9.93649 120.625 -298.465 -1318.51 -0.101605 -0.140971 -0.522497 0.887115 0.313868 -0.128874 -1.81123 0.127293 -0.57539 0.044136 -0.321493 -5.89388 0.131015 -1.8909 -0.0802604 -1.06598 18.6412 2.03438 6.43955 1.25565 3.42575 34.2441 -1.58981 11.7427 -1.39398 7.29823 -22.1209 1.63397 -6.46663 0.693852 -3.07169 -24.5118 1.11848 -7.91605 0.327466 0.371651 0.364057 -2.47286 -188.711 2.8072 -61.3247 0.874525 -1.76519 0.934231 -19.4105 -496.512 -38.9335 -169.636 -14.4747 -24.0458 -13.657 -59.2313 988.499 -27.0719 336.155 -10.2105 -22.9093 -9.6857 116.694 -295.774 -1313.34 -0.10789 -0.0605272 -0.905644 -0.845301 0.774205 1.07393 -1.78591 -0.0952212 -0.598812 0.027171 -0.355617 -2.49549 -0.318703 -0.834524 0.0374019 -0.50356 39.4155 -0.37208 12.3427 -0.047255 7.59682 -30.5813 -0.0014262 -10.2926 -0.895663 -5.67323 -52.9588 2.73184 -18.1162 2.4425 -10.5118 -22.3021 -0.799114 -7.46685 -0.259647 0.203816 -0.259615 -2.50867 -79.2804 -6.84912 -26.4943 -2.23293 0.771281 -2.24224 -8.86976 -1284.25 7.07781 -411.293 2.78822 -0.354641 2.34778 -126.143 -831.128 -2.06881 -279.774 0.721286 -18.1756 -0.869391 -94.2984 -247.926 -990.711 -0.101174 -0.0492344 -0.89039 -0.813865 0.737453 1.04959 -1.70542 -0.0925781 -0.57187 0.0265191 -0.339517 -2.21995 -0.309887 -0.742526 0.036629 -0.44818 38.5395 -0.361328 12.0729 -0.0452727 7.42993 -29.5906 -0.000298789 -9.95917 -0.869931 -5.48638 -50.9689 2.65694 -17.439 2.37604 -10.1144 -21.4262 -0.776933 -7.17386 -0.25244 0.199009 -0.25241 -2.41038 -72.6536 -6.65966 -24.2818 -2.17117 0.755565 -2.18021 -8.1301 -1253.41 6.87196 -401.481 2.70757 -0.359598 2.27951 -123.178 -805.535 -1.99203 -271.158 0.708527 -17.6557 -0.8388 -91.3919 -238.91 -948.975 -0.150539 -0.142344 -0.994563 0.476146 0.829844 0.231488 -2.57299 0.0326732 -0.839987 -0.0192501 -0.493162 -6.21581 0.0556917 -2.22946 -0.0455877 -1.35926 41.319 0.235778 13.778 -0.0604063 8.05422 17.1367 0.340723 5.5265 -0.0173194 3.45453 -58.9513 -0.811869 -20.3545 -0.284543 -12.4955 -32.8819 0.273208 -10.8162 0.0870999 -0.186309 0.0992276 -3.50778 -201.909 1.19507 -70.7223 0.408077 -1.03733 0.397374 -25.8193 -1288.91 -6.90823 -430.587 -1.66952 -1.11806 -2.21399 -144.231 463.522 8.47164 151.296 1.97192 1.34379 2.49033 48.3263 -373.242 -1652.17 -0.149138 -0.145362 -0.960579 0.457279 0.818431 0.221406 -2.52559 0.0317663 -0.824688 -0.0187694 -0.484306 -6.19456 0.0541496 -2.21811 -0.0444554 -1.35191 40.0458 0.228657 13.3532 -0.0595176 7.80489 16.5617 0.329795 5.33982 -0.0179681 3.33861 -57.7354 -0.790927 -19.9301 -0.278024 -12.2336 -32.1769 0.265623 -10.5853 0.0846803 -0.181601 0.096475 -3.43357 -199.588 1.16197 -69.8559 0.396776 -1.01143 0.386364 -25.4696 -1250.63 -6.7051 -417.797 -1.61917 -1.07136 -2.14875 -139.945 448.91 8.21065 146.511 1.90787 1.28661 2.41234 46.7881 -364.679 -1617.62 0.00127403 0.00401998 -0.0221794 -0.0430464 0.383924 -0.182299 0.0245227 -0.0171024 0.00382721 -0.01475 -0.00155934 0.184445 -0.0888938 0.0443333 -0.0883261 0.0144433 0.837228 0.157657 0.310009 -0.041043 0.244161 -1.61317 0.605477 -0.552316 0.0537501 -0.381299 -27.4726 0.822625 -9.09087 0.484126 -5.51859 0.335314 -0.151633 0.0733138 -0.0566207 -0.130731 -0.0526162 -0.0017802 6.08674 -1.91664 1.65998 -0.66853 -1.90366 -0.629099 0.30587 -23.5459 -3.03365 -8.44301 -0.887987 0.699872 -0.889351 -3.21767 -45.4975 11.2737 -15.4518 3.84389 0.829063 3.60896 -5.35185 4.02372 26.8568 0.00165426 0.00491711 -0.0224429 -0.0409838 0.371702 -0.17682 0.0275402 -0.0166198 0.00495834 -0.0143324 -0.000766923 0.201112 -0.0864425 0.0503698 -0.0858828 0.0184152 0.830536 0.153506 0.306962 -0.0397767 0.240805 -1.55228 0.588983 -0.531604 0.0524743 -0.367475 -26.6578 0.800051 -8.82106 0.470907 -5.3549 0.358916 -0.147355 0.0822895 -0.0550272 -0.12703 -0.0511324 0.00196692 6.38832 -1.86379 1.77085 -0.650096 -1.851 -0.61175 0.349771 -23.2037 -2.95367 -8.31327 -0.864658 0.678052 -0.866037 -3.16375 -43.9352 10.9666 -14.923 3.73917 0.810069 3.5107 -5.16988 4.20487 27.8365 -0.0935608 -0.121081 -0.536451 0.885111 0.170991 -0.018137 -1.67416 0.0757892 -0.53675 0.0511965 -0.309042 -5.42896 0.100999 -1.83757 0.0861756 -1.11948 20.3621 0.948333 6.89028 0.677507 3.68381 31.4912 -1.64946 10.4481 -0.62502 6.27092 -13.0548 -2.12089 -3.70963 -0.352158 -1.7533 -22.1993 0.648162 -7.21989 0.206309 0.421567 0.210801 -2.29416 -178.441 2.17075 -60.1148 0.712777 1.79197 0.73724 -20.5126 -582.323 -19.3122 -196.413 -6.7664 -13.8574 -6.59938 -67.2043 842.497 -28.0176 280.17 -9.07007 -9.43055 -9.26313 93.012 -260.881 -1219.51 -0.0977046 -0.134272 -0.507389 0.847551 0.194221 -0.0260905 -1.68749 0.0735952 -0.541827 0.0495868 -0.312546 -5.63879 0.0981557 -1.90693 0.0833964 -1.16082 19.5327 0.920924 6.61055 0.657838 3.52684 30.3954 -1.60601 10.084 -0.60958 6.05218 -13.7224 -2.0694 -3.94984 -0.346939 -1.91075 -22.1135 0.629366 -7.19667 0.200301 0.40819 0.204673 -2.28981 -181.341 2.10962 -61.0681 0.692689 1.73378 0.716506 -20.8201 -561.238 -18.7561 -189.313 -6.57192 -13.4568 -6.40972 -64.7845 815.336 -27.2806 271.131 -8.83154 -9.20174 -9.01961 90.007 -258.344 -1214.03 -0.00435591 -0.00801439 -0.00468438 0.0684145 -0.00659474 -0.0714863 -0.0766445 -0.0368309 -0.0210987 -0.0433864 -0.00474574 -0.357337 -0.110086 -0.105431 -0.160172 -0.0285796 0.179114 0.417403 0.0210285 0.444418 -0.0911001 2.56932 0.203629 0.812851 -0.188895 0.507316 0.444563 -2.19206 0.0893066 0.332124 -0.174317 -0.993866 -0.316182 -0.293973 -0.10463 -0.372658 -0.104161 -0.0745069 -11.6674 -2.37122 -3.59756 -0.787288 -3.44962 -0.777642 -1.00986 -5.34158 -8.48044 -1.001 -2.79088 -9.03142 -2.82239 0.226374 72.5473 4.15794 23.3875 1.09296 -3.29374 1.36457 7.23896 -11.4066 -62.6529 -0.00468842 -0.00893059 -0.0034785 0.065508 -0.00448254 -0.070098 -0.0783981 -0.0358094 -0.0218168 -0.0421853 -0.00540494 -0.371894 -0.10703 -0.110683 -0.155724 -0.0327157 0.152292 0.405667 0.013095 0.431895 -0.0930236 2.47884 0.1977 0.783887 -0.183834 0.489363 0.361966 -2.13096 0.0633513 0.322733 -0.183615 -0.999498 -0.307412 -0.296972 -0.101728 -0.362341 -0.101273 -0.0762167 -11.8696 -2.3054 -3.67349 -0.765442 -3.35382 -0.756062 -1.04071 -4.74952 -8.242 -0.823941 -2.71236 -8.77693 -2.74302 0.270728 70.1692 4.03726 22.6166 1.06091 -3.20579 1.32492 6.99726 -11.3743 -62.7071 0.743797 -1.53856 -0.395081 0.743428 1.2916 2.61506 12.9305 0.771138 4.62909 0.785418 3.26175 -64.2178 1.56535 -20.7235 1.22085 -12.3956 16.8843 -1.6679 5.22969 -2.03002 2.96739 29.2634 5.98108 12.2394 4.54929 8.54591 -87.9554 -1.12917 -26.3507 -0.12092 -15.4139 168.53 6.93779 59.1027 2.60685 7.13834 2.68169 21.7082 -2011.15 31.9012 -656.721 9.98501 24.7839 10.0529 -209.954 -540.249 34.1789 -171.732 9.74968 41.6363 9.6475 -51.8489 863.184 126.766 338.911 59.4848 96.3302 55.1975 150.089 1952.3 795.615 0.724611 -1.49152 -0.388051 0.726329 1.24898 2.54411 12.5827 0.749603 4.50426 0.763503 3.17334 -62.3368 1.52161 -20.1156 1.18675 -12.0319 16.4975 -1.62053 5.11196 -1.9724 2.90166 28.517 5.81592 11.9216 4.42365 8.32198 -85.2722 -1.09738 -25.5388 -0.117217 -14.9375 163.935 6.74403 57.4892 2.53403 6.93913 2.60678 21.1144 -1953.11 31.0099 -637.754 9.70605 24.0916 9.772 -203.881 -526.952 33.2078 -167.535 9.47204 40.4538 9.37286 -50.6019 840.448 123.262 329.911 57.8367 93.667 53.6686 146.057 1898.7 779.563 -0.012156 -0.0105497 -0.0911044 0.175569 -0.0522218 0.0332363 -0.219039 -0.0324341 -0.0653873 -0.0205822 -0.0219595 -0.470614 -0.108038 -0.107313 -0.0176516 -0.0417387 3.41941 0.046934 1.091 -0.0902992 0.590255 6.67158 0.015301 2.35264 0.53106 1.35603 3.61651 -1.0334 1.36041 -1.0569 0.883988 -2.93319 -0.289501 -0.911656 -0.101628 -0.187956 -0.097254 -0.264645 -15.3508 -2.32136 -4.05578 -0.782325 -0.387414 -0.771834 -0.674311 -96.5053 -0.969664 -31.3481 -0.293859 1.52773 -0.352157 -9.90054 190.398 1.0817 66.0154 -0.558406 10.7556 -0.413713 23.7365 -34.8356 -139.62 -0.0124793 -0.011852 -0.0871867 0.1693 -0.0481752 0.0315783 -0.218842 -0.0315444 -0.0655425 -0.0200428 -0.0225416 -0.49184 -0.105053 -0.115781 -0.0172172 -0.0474642 3.2985 0.0455658 1.05197 -0.0879442 0.568446 6.46016 0.0145424 2.27856 0.516099 1.31305 3.42522 -1.00496 1.29226 -1.02794 0.841128 -2.90415 -0.28156 -0.903893 -0.0988401 -0.183023 -0.0945858 -0.263202 -15.6619 -2.25723 -4.18928 -0.760712 -0.377853 -0.750512 -0.737872 -93.34 -0.941524 -30.3142 -0.285269 1.48815 -0.341966 -9.57004 184.619 1.0454 64.0181 -0.54512 10.4529 -0.404409 23.0223 -34.335 -138.463 0.146759 0.13615 0.925549 -0.424534 -0.437904 -0.343651 2.60968 -0.151618 0.743755 0.012429 0.414934 5.76594 -0.0739162 1.63528 0.227428 0.920913 -38.0361 -1.94335 -12.3212 -1.00486 -7.02456 -16.2302 -0.79563 -4.75657 -0.518531 -2.96856 29.1685 4.14581 10.6418 2.69538 6.72805 34.7112 -1.28392 10.4852 -0.414035 0.197558 -0.449387 2.78343 181.897 -1.51374 54.679 -0.514796 4.83391 -0.529729 14.1112 1173.5 42.4497 384.338 13.782 23.4414 13.7702 123.598 -466.298 -20.3899 -143.821 -6.21055 -13.9077 -6.88822 -40.4833 410.12 1603.28 0.145016 0.137875 0.894518 -0.407749 -0.434463 -0.331091 2.55796 -0.147315 0.730065 0.0122398 0.407662 5.72143 -0.0718017 1.62849 0.221255 0.918577 -36.8715 -1.88883 -11.9428 -0.97624 -6.80729 -15.6843 -0.770402 -4.59213 -0.501704 -2.86624 28.6485 4.03291 10.4434 2.62212 6.5998 33.9319 -1.24744 10.256 -0.402245 0.193459 -0.436602 2.72706 179.273 -1.4704 53.9715 -0.500083 4.70267 -0.514595 13.9908 1138.71 41.2595 372.928 13.3956 22.776 13.3841 119.917 -451.535 -19.764 -139.21 -6.01598 -13.4752 -6.67534 -39.1456 400.373 1567.91 0.339096 -1.54628 -2.60861 -0.420245 1.99643 4.37266 5.86809 0.802037 2.44541 0.836502 1.90146 -64.2612 0.777418 -20.8117 0.86822 -12.2347 114.379 -3.83695 34.7394 -2.66701 19.4224 -15.9281 2.02811 -2.33067 2.3661 0.395159 -133.173 -0.0769755 -39.9572 1.60476 -22.9686 75.8944 7.02596 29.5974 2.89491 7.35684 2.89152 12.8982 -2006.69 15.5838 -656.535 4.69004 17.4161 4.82988 -210.673 -3756.99 74.4079 -1181 24.8685 49.8989 21.4957 -345.529 -455.64 34.0712 -95.4902 26.9146 42.0289 24.635 8.96843 871.749 -2199.53 0.336697 -1.48622 -2.55391 -0.392911 1.91352 4.2612 5.76537 0.780012 2.39776 0.813599 1.86094 -62.1181 0.756113 -20.1141 0.84442 -11.823 111.588 -3.72719 33.9041 -2.59015 18.9617 -15.1856 1.98105 -2.1649 2.30668 0.446709 -128.552 -0.0736841 -38.5392 1.56156 -22.1452 74.3039 6.83297 28.9494 2.8153 7.15535 2.81201 12.5991 -1943.45 15.157 -635.797 4.56172 16.939 4.69773 -203.985 -3661.02 72.272 -1151.01 24.1554 48.4526 20.877 -336.885 -437.237 33.3025 -90.9023 26.2339 40.9822 24.0147 9.3781 851.979 -2112.03 0.149563 0.141507 0.966119 -0.454477 -0.673165 -0.28397 2.47538 -0.0386863 0.77203 0.0144089 0.484138 6.10032 -0.0604006 1.87775 0.0590802 1.18792 -42.734 -0.511271 -14.0896 0.0689863 -8.34167 -16.3913 0.144736 -5.19011 0.566976 -3.04875 47.3722 1.35478 16.2367 1.50674 9.94039 30.6979 -0.317194 9.79758 -0.10254 0.14597 -0.11139 2.9769 196.725 -1.28829 62.2392 -0.424365 1.34326 -0.418719 18.5181 1418.23 12.5012 469.488 3.85145 0.217584 3.98283 154.427 -443.68 0.515949 -143.08 0.537658 8.13644 -0.169504 -44.5858 338.314 1559.36 0.14628 0.139786 0.937258 -0.440125 -0.658183 -0.274895 2.4141 -0.0376188 0.753071 0.0140301 0.472192 5.97901 -0.0587305 1.84161 0.0575057 1.16456 -41.507 -0.49706 -13.6849 0.067269 -8.10188 -15.9066 0.141218 -5.03607 0.551825 -2.95807 46.1923 1.31764 15.8312 1.46563 9.69176 29.9094 -0.308441 9.54675 -0.0997106 0.142099 -0.108316 2.90126 192.309 -1.25267 60.8592 -0.41263 1.3074 -0.40714 18.1196 1378.06 12.154 456.186 3.74443 0.207533 3.8722 150.05 -430.86 0.510198 -138.938 0.525708 7.92075 -0.162051 -43.2906 329.467 1519.59 -0.0059544 -0.0166324 0.0256229 0.0508206 -0.32264 0.139384 -0.111803 -0.0180414 -0.0357379 -0.0335964 -0.0142907 -0.729673 -0.198288 -0.231249 -0.250293 -0.115696 -0.992176 0.644017 -0.323504 0.669631 -0.286223 1.92366 0.0823291 0.691282 -0.321604 0.49269 21.9861 0.0449666 7.23728 -0.0846313 4.33846 -1.53258 -0.164252 -0.498524 -0.0465246 -0.305486 -0.0399609 -0.160014 -23.4692 -4.2117 -7.57086 -1.41742 -5.31585 -1.41532 -2.3593 28.4357 -12.1609 9.38471 -4.56771 -12.6428 -4.65852 3.14297 54.9807 1.89082 19.3492 1.78243 -5.9179 1.87204 7.14541 -18.5523 -111.635 -0.00674655 -0.0184221 0.0269286 0.0473912 -0.310114 0.134439 -0.117346 -0.0175683 -0.0376519 -0.0327091 -0.0156559 -0.757229 -0.192854 -0.240776 -0.243432 -0.122065 -1.00301 0.625989 -0.327486 0.650879 -0.286361 1.83182 0.0793829 0.659149 -0.313222 0.471062 21.2556 0.0437091 6.99628 -0.0824845 4.19394 -1.56812 -0.159943 -0.51093 -0.0453147 -0.297415 -0.0389355 -0.164467 -23.833 -4.09628 -7.69932 -1.37858 -5.17013 -1.37654 -2.4068 28.3764 -11.8204 9.37078 -4.44002 -12.2888 -4.52832 3.14006 52.7226 1.82575 18.5656 1.72864 -5.76401 1.81592 6.8632 -18.7426 -112.435 0.061948 0.0889416 0.292526 -0.78585 0.512125 -0.197485 1.09598 -0.0921305 0.307353 -0.0381428 0.116317 3.79155 -0.00737248 0.93144 0.0150619 0.409653 -11.8587 -0.427909 -3.77555 -0.374247 -1.90732 -32.2363 3.40844 -11.8376 1.32435 -7.20134 -33.276 1.11724 -10.7441 0.564097 -6.48401 14.4636 -0.782358 4.3193 -0.247877 -0.295618 -0.256231 1.0922 120.13 -0.154808 33.0952 -0.0472362 0.35494 -0.0530928 6.42415 361.518 9.62601 117.001 3.42543 8.55975 3.19509 36.6349 -992.77 64.5375 -355 22.9325 22.6583 22.3568 -134.663 169.438 780.451 0.0621931 0.0912107 0.279632 -0.758973 0.490239 -0.189677 1.08252 -0.0894333 0.304529 -0.0369239 0.116586 3.78497 -0.00716361 0.938747 0.0147315 0.4183 -11.4294 -0.415099 -3.63739 -0.362933 -1.83426 -31.2295 3.31372 -11.4706 1.28825 -6.97776 -32.0939 1.08592 -10.3588 0.548766 -6.25135 14.2086 -0.759427 4.24868 -0.24059 -0.286027 -0.248702 1.07862 118.85 -0.150422 32.8671 -0.0458978 0.346912 -0.0515882 6.47978 349.387 9.33939 113.054 3.32353 8.30284 3.09991 35.3851 -962.748 62.7466 -344.302 22.2971 22.0452 21.737 -130.629 165.999 766.141 -0.00530666 -0.00468254 -0.0396141 0.0812512 -0.0236966 0.0131077 -0.0906834 -0.0233024 -0.0272999 -0.00592273 -0.00793519 -0.209355 -0.152884 -0.054568 -0.0735632 -0.00313252 1.66924 0.0124575 0.545071 -0.171855 0.297856 2.77918 -1.04461 1.0524 -0.194525 0.697056 1.69225 0.562062 0.508129 0.229804 0.296689 -1.153 -0.196993 -0.359995 -0.0644119 -0.0507048 -0.0622128 -0.104774 -6.86012 -3.30341 -1.95928 -1.08556 -1.59066 -1.08029 -0.43845 -52.895 -0.318152 -17.4014 -0.137496 3.54112 -0.156378 -5.64788 71.3715 -17.6622 26.0075 -5.94695 -3.10574 -6.10276 10.06 -13.0052 -57.7471 -0.0054141 -0.00519851 -0.0379111 0.0785397 -0.0219795 0.0123739 -0.0903472 -0.0226723 -0.0272693 -0.00576606 -0.0081497 -0.217569 -0.148744 -0.0577263 -0.0715784 -0.00584178 1.61069 0.0120785 0.525854 -0.167269 0.287093 2.69513 -1.01639 1.02095 -0.189336 0.676389 1.60757 0.546808 0.481388 0.223523 0.280821 -1.13966 -0.191666 -0.356227 -0.0626704 -0.049363 -0.060531 -0.103943 -6.97424 -3.21397 -2.00636 -1.05617 -1.54774 -1.05104 -0.460073 -51.1799 -0.308655 -16.8358 -0.133474 3.44667 -0.151854 -5.46337 69.2878 -17.185 25.2525 -5.7863 -3.02301 -5.93786 9.77041 -12.804 -57.1722 -38 -0.00638034 -0.0168583 0.0258078 0.13266 -0.765072 0.358782 -0.118345 -0.0390131 -0.0247047 -0.0135292 0.00145908 -0.759081 -0.151639 -0.18656 -0.0475455 -0.0276409 -0.992042 0.592 -0.450686 -0.0084046 -0.32938 5.08657 -0.0998298 1.8495 -1.02575 1.04772 55.0711 -0.255022 18.4759 -0.087335 11.1647 -1.59695 -0.347462 -0.402115 -0.119066 -0.121797 -0.111863 -0.044876 -24.9246 -3.27891 -6.87641 -1.12248 -1.03384 -1.08822 -1.31888 28.1464 -11.0223 11.6491 -3.73953 0.253551 -4.09928 5.34304 146.745 -1.49493 52.0767 -1.06961 -19.2047 -0.841862 19.6178 -19.0145 -117.297 -0.00736294 -0.0192155 0.0275483 0.126481 -0.739245 0.347574 -0.125351 -0.0379658 -0.0274568 -0.0131905 -0.000663527 -0.799088 -0.147482 -0.201756 -0.0462832 -0.0391304 -1.01069 0.575235 -0.453662 -0.00863554 -0.329676 4.89768 -0.0975004 1.78209 -0.997989 1.0089 53.3813 -0.248211 17.909 -0.0852312 10.8223 -1.64395 -0.338133 -0.421462 -0.115867 -0.118743 -0.108864 -0.0538437 -25.5531 -3.18903 -7.12603 -1.09171 -1.00638 -1.05839 -1.42934 28.2335 -10.7101 11.6169 -3.63352 0.255241 -3.98345 5.2929 141.761 -1.46187 50.3241 -1.04277 -18.6853 -0.82143 18.9687 -19.2972 -118.851 -0.105021 -0.141063 -0.611668 1.01731 0.881494 -0.426037 -1.89569 0.151452 -0.684714 0.14405 -0.459448 -6.0585 0.064367 -2.36414 0.244709 -1.54018 24.3961 1.86368 8.19598 0.855346 4.62133 38.5796 -2.2199 11.8972 -1.35761 7.7482 -59.6075 1.57617 -20.1376 1.57376 -12.462 -25.4504 1.30444 -8.97874 0.409998 1.21879 0.436429 -3.28034 -192.324 1.29088 -71.3969 0.549894 5.06821 0.507002 -28.6323 -732.128 -39.7834 -245.475 -13.8447 -19.2641 -13.2963 -82.6708 1099.32 -32.8954 349.644 -9.35541 -18.9132 -9.99879 104.568 -303.092 -1328.68 -0.107302 -0.149394 -0.583027 0.978016 0.876637 -0.420748 -1.8894 0.147005 -0.681287 0.139702 -0.456156 -6.14773 0.0623381 -2.38451 0.237631 -1.5492 23.4855 1.80965 7.89054 0.829581 4.44538 37.299 -2.1637 11.4962 -1.32393 7.48929 -58.613 1.53026 -19.7992 1.5286 -12.2488 -25.1572 1.26606 -8.86845 0.397862 1.18184 0.42353 -3.23639 -192.395 1.24996 -71.2225 0.532928 4.92153 0.491242 -28.4428 -707.135 -38.6331 -237.101 -13.4449 -18.6889 -12.912 -79.8541 1064.83 -32.0851 338.595 -9.13239 -18.4642 -9.75759 101.206 -298.364 -1312.27 -0.00151941 -0.00398128 0.0177656 0.0434358 -0.32966 0.147779 -0.0294443 -0.0499909 -0.00895222 -0.0558844 -0.00424632 -0.182298 -0.104621 -0.0514692 -0.136874 -0.0111329 -0.636557 1.17819 -0.284671 0.868456 -0.175538 1.66101 -1.24011 0.588498 -1.75725 0.291776 23.7611 0.2908 7.32726 0.267304 4.11246 -0.409382 -0.45448 -0.128681 -0.146673 -0.507839 -0.153136 -0.0375782 -6.01329 -2.25805 -1.80423 -0.734922 -2.95442 -0.758029 -0.468217 16.9788 -20.774 6.9483 -6.97863 -15.3241 -7.00102 3.16036 47.7972 -23.6629 16.6186 -8.116 -33.5812 -7.94782 6.00085 -5.00628 -29.5965 -0.00188157 -0.00483196 0.0180685 0.0413963 -0.319061 0.143324 -0.0323051 -0.0486437 -0.00993063 -0.0543727 -0.00487146 -0.198023 -0.101773 -0.0569684 -0.133151 -0.0149812 -0.633142 1.1458 -0.281566 0.844607 -0.173635 1.59927 -1.20644 0.56695 -1.7095 0.280508 23.0549 0.282696 7.10799 0.2599 3.98861 -0.431475 -0.442231 -0.136269 -0.14272 -0.494102 -0.149009 -0.0402606 -6.29582 -2.19658 -1.90396 -0.714915 -2.87405 -0.737393 -0.505151 16.7628 -20.2029 6.84131 -6.78672 -14.9033 -6.80854 3.10179 46.1775 -23.0206 16.0596 -7.89569 -32.6686 -7.73208 5.80171 -5.17165 -30.4947 0.100349 0.100549 0.620767 -0.459034 0.211973 -0.490206 1.68236 -0.0402405 0.506382 -0.012106 0.270199 4.36298 -0.0572064 1.18158 0.0308487 0.568979 -26.8995 0.102692 -9.35346 0.363945 -5.55577 -16.6166 1.18143 -6.17329 0.751423 -3.8409 -14.4623 1.26751 -4.51335 0.92366 -2.78589 21.0986 -0.332162 6.58195 -0.104463 -0.0790822 -0.103152 1.89606 141.043 -1.22282 41.1733 -0.381189 0.721853 -0.382828 9.7998 875.181 -1.55113 300.449 -0.427618 -6.96051 -0.447507 105.698 -451.688 20.3123 -162.577 7.35279 12.574 6.57556 -62.4341 235.046 1083.46 0.0991281 0.101754 0.599628 -0.443015 0.19976 -0.474502 1.64887 -0.0391237 0.496727 -0.0117318 0.265348 4.32811 -0.0556179 1.17751 0.0301049 0.570441 -26.0705 0.100063 -9.06632 0.354188 -5.38493 -16.0974 1.14929 -5.98253 0.731126 -3.72241 -13.8446 1.23274 -4.31549 0.898558 -2.66463 20.6245 -0.322942 6.43642 -0.101563 -0.0765647 -0.100289 1.8558 138.989 -1.18886 40.6504 -0.3706 0.704242 -0.372191 9.73419 849.151 -1.51275 291.53 -0.417379 -6.77464 -0.43662 102.571 -438.127 19.7603 -157.721 7.15296 12.2349 6.39695 -60.5858 229.464 1059.54 0.0016438 0.000577676 0.0120483 -0.00897906 0.0119363 -0.0122587 0.0280952 0.025144 0.0377931 0.0559419 0.00275249 0.0257433 -0.106288 0.0408498 0.022122 -0.0361459 -0.500631 0.0184232 0.0913023 -0.271786 -0.00212734 -0.323583 -1.83697 -0.439299 -0.857719 -0.373615 -0.842789 -2.17592 -0.270142 -0.808691 -0.382698 0.359045 0.213946 0.361578 0.0761583 0.476132 0.0708618 0.282269 0.841737 -2.29237 0.976635 -0.791288 0.477353 -0.759464 0.789146 15.6176 -0.359085 -0.156037 0.138236 5.68408 -0.17723 -3.49632 -8.75625 -33.203 -8.90419 -12.3188 -15.514 -11.7436 -6.92411 4.07552 14.9917 0.00162843 0.000637264 0.0116448 -0.00866944 0.0114848 -0.0118816 0.0275771 0.0244539 0.0368402 0.0544068 0.00272794 0.0266639 -0.10337 0.0402713 0.0215161 -0.0348273 -0.485374 0.0179246 0.0893039 -0.264317 -0.00176132 -0.313561 -1.78653 -0.426859 -0.834162 -0.363129 -0.815271 -2.11618 -0.261263 -0.786478 -0.37131 0.351343 0.208074 0.352371 0.0740681 0.463066 0.0689169 0.274761 0.853726 -2.22944 0.961536 -0.769565 0.464277 -0.738615 0.771394 15.1574 -0.349375 -0.162321 0.134392 5.52788 -0.172414 -3.40391 -8.49531 -32.2912 -8.65289 -11.9805 -15.0879 -11.4211 -6.73174 3.98197 14.6979 -0.21804 -0.0917971 -1.49637 -0.403705 1.05947 0.977688 -3.88274 0.275394 -1.44725 0.201996 -0.921626 -3.99648 0.220555 -1.63358 0.136212 -0.970446 55.8997 3.52353 17.1185 1.68111 9.11248 -15.2353 1.81893 -5.07887 1.76247 -2.68573 -75.9969 0.702682 -25.0949 -0.920764 -15.1939 -51.8016 2.38914 -18.6547 0.791224 1.73807 0.820619 -7.15738 -129.701 4.73985 -49.7552 1.55674 2.90546 1.60795 -20.8745 -1566.69 -71.623 -495.002 -24.0752 -35.8514 -22.4825 -147.336 -430.7 33.0179 -143.681 11.2096 31.4528 11.5208 -47.9685 -614.158 -2125.3 -0.213415 -0.0925888 -1.45238 -0.395506 1.03587 0.949277 -3.7882 0.267785 -1.41155 0.196405 -0.898768 -3.95816 0.214466 -1.61255 0.132416 -0.95815 54.3101 3.42612 16.6302 1.63447 8.85107 -14.8712 1.76848 -4.95753 1.71338 -2.62294 -74.1059 0.683281 -24.4712 -0.895739 -14.8161 -50.4862 2.32312 -18.1783 0.76936 1.68995 0.797946 -6.97288 -127.679 4.60899 -48.9028 1.51375 2.82447 1.56356 -20.473 -1522.64 -69.644 -481.065 -23.4101 -34.8578 -21.8611 -143.174 -419.893 32.1018 -140.076 10.8987 30.5761 11.2013 -46.7653 -598.242 -2072.55 0.00054517 0.000942309 0.000947967 -0.00954175 0.000270944 0.0093649 0.00991446 -0.0433127 0.0124538 -0.0637957 0.0106286 0.0428653 -0.0867313 0.0312672 -0.225769 0.0364202 -0.0346577 0.404879 -0.0798175 0.591996 -0.0752292 -0.339435 0.839758 -0.265032 0.452357 -0.185823 -0.014077 -6.17886 -0.148389 -1.96908 -0.21689 0.132153 -0.380522 0.124495 -0.121789 -0.560461 -0.131415 0.0932824 1.41535 -1.87945 0.839975 -0.59857 -4.89214 -0.650595 0.521922 0.978415 -7.73513 1.63121 -2.70117 -11.3113 -2.35829 1.41832 -9.08061 14.9816 -5.74168 4.86176 8.05991 4.84357 -3.73073 1.55703 8.12296 0.000605071 0.00110092 0.000759894 -0.00913141 -4.79143e-05 0.00920552 0.010302 -0.0421374 0.0123356 -0.0620643 0.0104733 0.0456945 -0.0843797 0.0317521 -0.219646 0.0362345 -0.0306154 0.393925 -0.0766146 0.575967 -0.0725516 -0.327526 0.817014 -0.256944 0.440115 -0.180242 -0.00227544 -6.01134 -0.140558 -1.91567 -0.208721 0.134338 -0.370195 0.123049 -0.118484 -0.545251 -0.127849 0.0914008 1.46348 -1.82849 0.846083 -0.58234 -4.75946 -0.632955 0.51743 0.892601 -7.52587 1.56713 -2.62809 -11.0051 -2.2945 1.37319 -8.78612 14.5758 -5.5699 4.73009 7.84178 4.71239 -3.62421 1.56551 8.21103 0.304069 -0.102032 1.51361 1.3442 0.354283 -1.54678 5.19716 -0.111572 1.74062 0.000690881 1.11675 -4.48777 0.0300255 -1.8453 0.14257 -1.26264 -61.5375 0.0641493 -18.9605 1.033 -10.1342 50.5947 4.88503 17.5064 1.7228 10.5415 -26.0722 0.583756 -9.42586 0.859729 -6.54268 66.7534 -0.923717 22.3759 -0.347146 0.0574592 -0.321505 7.53938 -145.891 0.615943 -56.1829 0.171749 3.02933 0.232492 -23.8621 1874.65 1.38589 595.428 -1.02857 -17.33 0.295068 179.745 1429.66 98.3867 489.169 35.8299 37.7282 33.288 171.607 762.505 2069.51 0.292055 -0.108057 1.47976 1.29893 0.35941 -1.50835 5.02191 -0.108505 1.6819 0.000601324 1.07944 -4.55348 0.0290715 -1.85759 0.138444 -1.26582 -59.991 0.0616299 -18.4889 1.0032 -9.88626 49.0371 4.74683 16.9691 1.67313 10.2178 -25.8913 0.567158 -9.34558 0.834751 -6.4704 64.632 -0.898334 21.6646 -0.33759 0.0552541 -0.31267 7.29961 -145.929 0.596254 -55.9878 0.16608 2.94163 0.225145 -23.6558 1825.81 1.36206 579.981 -0.994604 -16.8265 0.29183 175.126 1387.03 95.6059 474.602 34.8183 36.6455 32.3472 166.51 739.012 1997.77 -0.00212822 -0.00192208 -0.0155308 0.0318022 -0.00972865 0.00550276 -0.0370089 0.0263759 -0.00892815 0.083973 -0.0204879 -0.0804598 -0.34679 -0.0125261 -0.0397587 -0.0127606 0.661828 -0.135334 0.253487 -0.561248 0.208202 1.25007 -3.33478 0.274133 -1.32545 0.184359 0.662855 0.967087 0.0187628 0.739521 0.047305 -0.482403 0.228455 -0.131638 0.0997941 0.728603 0.0939937 -0.0297253 -2.52227 -7.24302 -0.542995 -2.4266 -0.831175 -2.30059 0.0313151 -21.1563 2.83086 -7.75831 0.932231 11.8982 0.824221 -3.06404 36.8564 -65.1574 9.583 -24.3705 -25.759 -23.3313 1.67844 -5.58856 -22.2257 -0.00207579 -0.00188547 -0.0150783 0.0308954 -0.00942809 0.00533872 -0.0360347 0.025637 -0.00869904 0.081621 -0.019927 -0.0785661 -0.337079 -0.0122954 -0.0386457 -0.0124756 0.642919 -0.131547 0.246263 -0.545534 0.202296 1.21475 -3.2414 0.266348 -1.28834 0.179129 0.643334 0.940003 0.0179156 0.718809 0.0457857 -0.469434 0.222055 -0.128133 0.0969986 0.708196 0.0913606 -0.0289544 -2.45914 -7.04019 -0.530298 -2.35864 -0.807906 -2.23616 0.0295974 -20.5559 2.75165 -7.53837 0.906144 11.5651 0.801159 -2.97734 35.818 -63.3329 9.31249 -23.6881 -25.0378 -22.678 1.63068 -5.43675 -21.6304 -0.0803595 -0.120349 -0.381957 1.05779 0.272689 -0.361407 -1.45842 0.0563919 -0.505596 0.0946425 -0.321123 -5.34624 0.0544327 -1.98017 0.314674 -1.31942 14.2568 0.520362 4.94828 0.254843 2.55626 40.1398 -2.57191 12.9505 -1.08463 8.27918 -19.5942 -2.12819 -6.03704 -0.0640109 -3.22518 -19.5756 0.492784 -6.7095 0.155853 0.807344 0.155999 -2.35825 -174.156 1.16336 -62.3461 0.391895 6.66664 0.382456 -23.5854 -401.619 -10.1577 -137.976 -3.4466 -5.52046 -3.52566 -48.9955 1145 -44.2171 374.08 -13.1385 -16.7753 -14.2561 119.555 -232.756 -1109.14 -0.0848092 -0.133148 -0.357248 1.01424 0.291476 -0.358886 -1.47738 0.0547571 -0.51148 0.0917222 -0.324276 -5.54483 0.0528925 -2.04111 0.305427 -1.35254 13.596 0.505261 4.72177 0.246354 2.43008 38.7575 -2.50417 12.5012 -1.0574 7.9948 -19.9756 -2.07073 -6.17897 -0.0649383 -3.32225 -19.5612 0.478487 -6.7005 0.151312 0.782324 0.151466 -2.35248 -176.782 1.13043 -63.1074 0.380803 6.47057 0.371624 -23.7649 -385.491 -9.86341 -132.471 -3.3466 -5.34063 -3.42358 -47.067 1108.15 -43.0588 361.999 -12.797 -16.3641 -13.8835 115.665 -231.002 -1105.83 -0.00955153 -0.0158656 -0.019366 0.178952 -0.0295315 -0.161831 -0.173183 -0.0849144 -0.0611086 -0.0865745 -0.0366003 -0.687595 0.00459028 -0.222704 -0.116273 -0.136391 0.775353 0.829024 0.275026 0.907541 0.154764 6.84321 1.37776 2.27106 0.413221 1.41559 1.901 -8.94723 0.448219 -3.13821 0.216934 -2.31822 -0.755933 -0.80483 -0.248177 -0.772578 -0.26286 -0.286963 -21.8542 0.0918771 -7.15544 -0.000987369 -2.4453 -0.0280979 -2.3027 -23.71 -17.1087 -8.25493 -5.47075 -18.7305 -5.53722 -2.98179 196.625 28.5814 65.7364 10.9687 9.59525 9.3837 22.024 -27.4769 -131.772 -0.0101814 -0.0175431 -0.0167513 0.172059 -0.0253667 -0.158521 -0.176306 -0.0826026 -0.0620778 -0.0842363 -0.0372123 -0.712923 0.00443728 -0.231367 -0.113101 -0.14154 0.711109 0.805793 0.253094 0.882102 0.141731 6.61654 1.33837 2.19556 0.400827 1.36864 1.73743 -8.70015 0.398656 -3.05182 0.188544 -2.32414 -0.73535 -0.80611 -0.241427 -0.751708 -0.255709 -0.287 -22.179 0.0887903 -7.26812 -0.00113478 -2.37859 -0.0274975 -2.34312 -22.1732 -16.6293 -7.73172 -5.31742 -18.2054 -5.38201 -2.80021 190.467 27.7662 63.6742 10.6562 9.31129 9.11528 21.3306 -27.337 -131.601 0.100468 0.094968 0.629886 -0.390147 0.261107 -0.570481 1.73118 -0.0670463 0.487961 -0.0276224 0.283666 3.96758 -0.0455818 1.15108 0.0428621 0.615315 -27.5597 0.085845 -9.82601 0.424169 -5.95343 -14.9199 1.48197 -4.70029 0.555853 -2.91062 -17.4527 -0.083473 -5.63181 0.500541 -3.55172 22.3583 -0.541064 6.71143 -0.20667 -0.191676 -0.185102 1.73034 124.114 -0.911597 37.8188 -0.287849 0.935058 -0.318043 10.1681 904.609 0.421034 316.202 -0.396611 -7.24669 -0.335562 115.306 -428.081 23.8819 -138.035 9.40181 7.57375 8.163 -42.4666 256.633 1046.34 0.0980557 0.0932529 0.611385 -0.378439 0.252351 -0.554051 1.68631 -0.0651648 0.475493 -0.0268334 0.276448 3.87651 -0.0442956 1.12551 0.041689 0.60207 -26.7715 0.083619 -9.54544 0.41251 -5.78343 -14.4885 1.44124 -4.564 0.540736 -2.82622 -16.9172 -0.0810877 -5.45843 0.486692 -3.44286 21.7646 -0.525871 6.53423 -0.200868 -0.186167 -0.1799 1.68545 121.063 -0.88586 36.9009 -0.279721 0.909446 -0.309071 9.93014 878.971 0.405759 307.247 -0.386723 -7.0482 -0.327348 112.045 -415.858 23.2271 -134.088 9.14391 7.36969 7.9394 -41.249 249.736 1018.66 0.0887594 -0.479788 -0.000397134 3.24871 3.59429 -2.50296 1.42004 0.0219555 0.516182 0.16059 0.310425 -20.9197 -0.396203 -6.99729 -0.0951464 -4.48086 -0.318822 5.00509 0.481105 4.01238 0.951195 117.064 4.2109 39.6372 -0.826937 25.7902 -253.447 1.77553 -81.8847 1.48282 -48.694 17.4082 0.182814 6.15877 0.0726455 1.34196 0.0817063 2.29041 -677.152 -8.53661 -226.258 -2.8492 -2.30211 -2.8748 -75.7776 14.3051 -110.741 -8.22724 -36.9628 -88.7646 -35.4282 -11.2115 3167.77 90.9748 1067.94 36.7559 0.0453208 30.9232 363.499 190.739 -795.538 0.0751172 -0.495661 0.029598 3.13474 3.54287 -2.45072 1.28839 0.021328 0.471086 0.155923 0.283271 -20.968 -0.385369 -7.01279 -0.0932353 -4.48259 -0.973568 4.86553 0.246428 3.89939 0.791818 113.398 4.08863 38.3977 -0.810423 24.9903 -248.138 1.72418 -80.1879 1.43658 -47.6897 16.164 0.177591 5.73394 0.070582 1.30298 0.0793872 2.14207 -671.908 -8.30317 -224.497 -2.77129 -2.25393 -2.79618 -75.1815 28.5945 -107.653 -3.10066 -35.9322 -86.2649 -34.4401 -9.26567 3072.53 88.3554 1035.85 35.705 -0.0690875 30.034 352.592 179.165 -816.276 -0.158483 -0.133686 -1.04952 0.329399 0.688969 0.401175 -2.87753 0.0843852 -0.988392 0.129533 -0.589426 -5.77122 0.243531 -2.13178 0.265634 -1.413 39.7656 1.52646 13.0932 0.743522 7.11584 12.5139 2.03096 4.74844 1.31324 2.98882 -47.3448 0.536084 -16.2543 -0.230995 -10.1359 -39.0192 0.723792 -13.3064 0.224344 1.1083 0.234007 -4.63016 -184.665 5.11561 -65.9811 1.64967 5.575 1.72049 -24.9165 -1131.55 -31.5096 -375.802 -11.3386 -16.8146 -10.9936 -123.229 358.104 40.8986 130.828 15.4511 26.6161 14.3953 51.6993 -469.813 -1772.14 -0.158093 -0.139361 -1.01218 0.311868 0.685045 0.385531 -2.83406 0.0819537 -0.973197 0.125793 -0.580489 -5.81058 0.236654 -2.1392 0.258117 -1.41383 38.5092 1.48327 12.6782 0.721866 6.88602 12.0072 1.97211 4.56304 1.27495 2.87289 -46.5539 0.521222 -15.9777 -0.225406 -9.95955 -38.2667 0.702891 -13.0482 0.217846 1.07623 0.227228 -4.53933 -183.782 4.97112 -65.5654 1.60301 5.41719 1.67188 -24.6979 -1097.3 -30.6199 -364.412 -11.0189 -16.329 -10.6834 -119.479 345.137 39.7164 126.178 15.0056 25.8425 13.9795 49.9186 -459.773 -1739.41 -0.058351 -0.0435432 -0.510657 -0.342941 0.609565 0.492452 -1.01943 -0.267189 -0.294558 -0.00681291 -0.183625 -1.80513 -0.0618757 -0.655609 0.238359 -0.452803 20.8093 -1.3649 6.72066 -0.0618232 4.19901 -14.0641 6.39688 -5.52428 2.20367 -3.19063 -39.6904 2.59634 -13.9991 2.91277 -8.78182 -13.3971 -2.36829 -4.07488 -0.748309 -0.0956557 -0.776086 -1.09601 -56.6627 -1.30123 -20.0404 -0.410224 4.99454 -0.49769 -7.39959 -635.486 26.1585 -207.62 9.34901 -0.405969 8.72416 -66.269 -433.088 129.012 -162.257 49.1539 43.2838 43.4566 -67.4478 -156.617 -587.732 -0.0556796 -0.0398621 -0.498599 -0.330857 0.588541 0.479679 -0.981649 -0.259591 -0.283231 -0.00654811 -0.176615 -1.70259 -0.0601271 -0.619853 0.231672 -0.429646 20.2696 -1.32596 6.54689 -0.0596975 4.09019 -13.6175 6.21694 -5.35155 2.14208 -3.09018 -38.445 2.5231 -13.5617 2.83078 -8.50834 -12.9399 -2.30095 -3.93339 -0.72702 -0.0923185 -0.754009 -1.05618 -53.978 -1.26446 -19.1118 -0.398631 4.85444 -0.483625 -7.06898 -618.512 25.4118 -202.082 9.08223 -0.402209 8.47514 -64.5065 -419.841 125.384 -157.331 47.7714 42.0746 42.2347 -65.4247 -151.501 -567.157 0.227075 0.00656799 1.2544 0.739073 0.356463 -1.32158 3.82567 -0.0203972 1.19242 0.0382773 0.744996 0.226784 -0.0414362 -0.266085 0.114513 -0.28742 -53.1255 1.36071 -17.7565 1.59613 -9.94148 25.2842 2.47918 8.4994 1.10239 4.89172 -25.9116 -0.679247 -9.0198 -0.306856 -6.03402 48.4134 -0.161761 15.4546 -0.0631597 0.35226 -0.0566006 4.68029 6.73323 -0.89465 -5.13592 -0.266385 2.47499 -0.275909 -6.73931 1686.3 -27.0369 563.425 -9.5391 -30.7487 -9.00246 188.77 649.356 44.5754 218.207 17.2459 20.9436 14.7412 73.841 544.798 1797.53 0.218887 0.00118495 1.2255 0.714917 0.355506 -1.28883 3.70482 -0.0198556 1.15437 0.037209 0.721329 0.108192 -0.0403442 -0.296419 0.11134 -0.302255 -51.7937 1.3235 -17.3113 1.5523 -9.69387 24.5283 2.4113 8.24533 1.07185 4.74476 -25.5238 -0.661024 -8.8804 -0.298975 -5.93389 46.9564 -0.157472 14.9873 -0.0614801 0.342453 -0.0551002 4.5372 4.12158 -0.871073 -5.80783 -0.259389 2.40641 -0.268662 -6.82796 1642.88 -26.2972 548.918 -9.27821 -29.9032 -8.75617 183.909 630.548 43.3557 211.887 16.7744 20.3645 14.3379 71.7025 528.81 1740.8 -39 -0.0125735 -0.0230551 -0.0133939 0.197897 -0.0186793 -0.206995 -0.229635 0.035472 -0.0726696 0.0816262 -0.0383769 -1.03549 -0.0300677 -0.329605 0.24791 -0.172403 0.472805 -0.823731 0.145036 -1.14424 0.00595714 7.59306 -0.873887 2.43877 -0.787493 1.45521 1.23622 -0.892719 0.0272232 -0.90434 -0.176334 -3.08353 0.311487 -0.994466 0.0950669 0.720165 0.102145 -0.308305 -33.9733 -0.654782 -10.9935 -0.238486 5.34459 -0.222832 -3.44164 -13.0292 15.4211 -4.11366 5.77205 21.4328 5.19604 -1.25176 219.106 -16.195 71.5501 -5.15364 -14.3407 -5.25661 22.7505 -36.6265 -191.621 -0.0137129 -0.0260395 -0.00987785 0.189205 -0.0121205 -0.202956 -0.236475 0.0344551 -0.0750689 0.0793288 -0.0399889 -1.0851 -0.0292743 -0.346607 0.241003 -0.183361 0.400706 -0.801541 0.121258 -1.11325 -0.00624923 7.32127 -0.850313 2.35047 -0.766466 1.40235 0.984261 -0.868373 -0.0464968 -0.879773 -0.215393 -3.11526 0.302554 -1.00607 0.0923299 0.699893 0.0992129 -0.312888 -34.7244 -0.637497 -11.2537 -0.232175 5.19569 -0.216951 -3.53504 -11.5614 15.0057 -3.629 5.61632 20.8524 5.05607 -1.09236 211.86 -15.7585 69.171 -5.01484 -13.9586 -5.11512 21.9846 -36.6514 -192.478 0.105933 0.141714 0.625264 -1.01643 -0.968875 0.448227 1.91165 -0.150945 0.606798 -0.079342 0.3562 6.08422 -0.0721542 1.94763 0.00438219 1.04453 -24.9425 -1.37686 -8.46439 -0.747535 -4.72145 -38.5475 3.07415 -11.9898 1.82324 -7.77679 65.479 2.27762 22.1992 1.31608 13.5155 25.6625 -1.29955 8.30771 -0.437532 -0.641476 -0.431679 2.59287 193.117 -1.45427 62.7296 -0.595015 0.166014 -0.513483 19.8929 748.568 30.083 252.687 11.4257 17.1516 10.3025 86.2682 -1098.42 49.1457 -351.305 13.7179 27.7723 15.0873 -106.624 305.605 1337.64 0.108123 0.149872 0.596394 -0.977299 -0.961347 0.442241 1.90434 -0.146515 0.605337 -0.076793 0.355653 6.16949 -0.0699124 1.97847 0.00454836 1.06665 -24.0197 -1.33636 -8.15248 -0.724786 -4.54332 -37.2704 2.99419 -11.5871 1.7766 -7.51763 64.3133 2.21662 21.8008 1.28107 13.2714 25.3582 -1.26134 8.21428 -0.424643 -0.620579 -0.418922 2.56739 193.099 -1.40888 62.7729 -0.576819 0.167455 -0.497565 19.9381 723.178 29.2023 244.133 11.0933 16.6355 10.0015 83.3584 -1064 47.8834 -340.227 13.3734 27.0766 14.7045 -103.211 300.761 1320.73 -0.00394578 -0.0116725 0.0610795 0.128177 -1.08879 0.512624 -0.0771626 -0.013172 -0.0218803 -0.000162853 -0.0043648 -0.5349 -0.0467211 -0.153535 0.0402312 -0.0560465 -2.18524 0.258309 -0.729567 0.158355 -0.534751 4.90137 0.434344 1.56201 -0.476791 0.923633 78.4874 -0.139273 25.9477 0.103045 15.5157 -1.07581 -0.121303 -0.32387 -0.0413976 -0.00282832 -0.0379587 -0.0846103 -17.6486 -1.01004 -5.34968 -0.333313 0.864738 -0.327065 -1.42817 58.2578 -4.23638 19.4552 -1.3687 -2.59386 -1.54347 6.50744 141.04 8.83954 45.684 2.48011 -8.61226 2.84837 14.3236 -13.1735 -82.5768 -0.00503798 -0.0142058 0.0617544 0.122139 -1.05432 0.49738 -0.0859496 -0.0128626 -0.024918 -0.000197587 -0.00644852 -0.581836 -0.0454659 -0.169868 0.0391 -0.0668602 -2.16709 0.250539 -0.72352 0.153585 -0.52874 4.71882 0.421979 1.50307 -0.464354 0.888599 76.1737 -0.135976 25.1822 0.0999061 15.0577 -1.14534 -0.118448 -0.348029 -0.0404148 -0.00310682 -0.0370744 -0.0933238 -18.4947 -0.982904 -5.64652 -0.324356 0.840421 -0.318283 -1.53697 57.4031 -4.108 19.1699 -1.32695 -2.51512 -1.49703 6.41211 136.254 8.58847 44.1238 2.40902 -8.38827 2.7673 13.8276 -13.7117 -85.3946 0.160363 0.147658 1.1354 -0.422813 -1.51114 -0.151703 2.68005 -0.0306089 0.894365 -0.0278352 0.515522 6.35691 -0.130809 2.20247 -0.08668 1.263 -49.2672 0.546996 -16.5892 0.641715 -9.85343 -15.3243 -0.94867 -4.78474 -0.240501 -3.41084 103.927 1.29189 34.6381 1.03313 21.0698 33.5756 -0.249479 11.2057 -0.0749836 -0.197481 -0.0856112 3.74415 204.967 -2.80115 70.1416 -0.906142 -1.77632 -0.966342 24.6079 1603.64 -10.6283 538.764 -4.08284 -12.2065 -3.38345 181.958 -416.732 -18.228 -133.518 -5.98214 -5.33216 -6.02664 -40.8511 373.85 1680.73 0.156419 0.144817 1.10284 -0.410113 -1.47144 -0.146843 2.61013 -0.0297626 0.871033 -0.0270551 0.502109 6.20804 -0.127198 2.15056 -0.0842564 1.23348 -47.8814 0.531973 -16.1226 0.624104 -9.57623 -14.8829 -0.922367 -4.64644 -0.233736 -3.31289 101.128 1.25632 33.7056 1.00475 20.5025 32.683 -0.242581 10.9078 -0.0729097 -0.191931 -0.0832444 3.64461 199.882 -2.72382 68.3968 -0.881128 -1.72662 -0.939666 23.9926 1558.83 -10.3366 523.709 -3.97072 -11.8717 -3.29059 176.874 -404.897 -17.7228 -129.72 -5.81625 -5.18271 -5.85958 -39.6853 363.819 1636.22 0.00521679 0.00188722 0.0380035 -0.0283123 0.0375715 -0.0386546 0.0889606 -0.037922 0.0400405 -0.0908735 0.0198693 0.0827202 -0.0433033 0.0412639 -0.222531 0.00595214 -1.58032 0.0265433 -0.313244 0.321383 -0.165334 -1.02121 1.49126 -0.459171 0.80468 -0.401049 -2.65627 -0.314217 -0.572318 -0.278576 -0.462211 1.13602 -0.322431 0.467239 -0.107759 -0.772263 -0.10763 0.21311 2.69031 -0.933876 1.19234 -0.317574 -4.79877 -0.315795 0.59204 49.3121 -0.47566 12.0266 -0.255863 -6.59639 -0.245401 1.18179 -27.6423 26.78 -11.3664 9.94211 14.4263 9.47397 -5.10918 12.8901 47.463 0.00512098 0.00195558 0.0368444 -0.0274345 0.0363429 -0.0375288 0.0869218 -0.0368809 0.039076 -0.0883781 0.0194051 0.0830413 -0.0421144 0.040996 -0.21642 0.00630858 -1.53453 0.0258259 -0.303836 0.312575 -0.160305 -0.991358 1.45035 -0.445959 0.78261 -0.389674 -2.57637 -0.305568 -0.554275 -0.270907 -0.448117 1.10827 -0.313579 0.455559 -0.104801 -0.751057 -0.104675 0.207643 2.67236 -0.908235 1.17826 -0.308854 -4.667 -0.307125 0.582017 47.9083 -0.462837 11.6797 -0.248918 -6.4156 -0.238742 1.14367 -26.8507 26.0454 -11.0435 9.66936 14.0306 9.21407 -4.96526 12.5655 46.3477 -0.161382 -0.0842646 -1.00344 -0.0767755 -0.127871 0.905279 -2.88128 0.185753 -0.954785 0.0868903 -0.59345 -3.70609 0.102142 -1.10362 0.0355261 -0.704991 37.4506 3.4559 11.6115 1.66508 6.10388 -2.94615 -0.289997 -1.23109 0.405092 -0.990442 8.96498 0.621127 3.09793 -0.0566363 1.60689 -38.4737 1.60737 -12.7948 0.495678 0.729569 0.532585 -4.26132 -120.678 2.18672 -37.4027 0.701631 0.735682 0.708296 -10.6736 -1049.29 -68.4491 -334.19 -22.4618 -34.0851 -22.0125 -101.535 -83.7453 -5.70627 -32.6268 -2.02755 7.28723 -1.98147 -14.1288 -456.339 -1639.11 -0.159616 -0.0884247 -0.970262 -0.0803202 -0.113605 0.877382 -2.82583 0.180568 -0.936496 0.0844238 -0.581961 -3.74394 0.0992789 -1.11992 0.0344449 -0.713697 36.3168 3.35979 11.2573 1.61844 5.91462 -2.9717 -0.282949 -1.23284 0.392669 -0.984737 8.33351 0.603878 2.88415 -0.0556173 1.48525 -37.6274 1.56249 -12.5138 0.481816 0.70882 0.517706 -4.168 -120.375 2.12541 -37.3807 0.681936 0.713202 0.688425 -10.7165 -1018.5 -66.5467 -324.351 -21.8378 -33.1319 -21.4004 -98.5235 -83.4502 -5.56682 -32.4004 -1.97759 7.06267 -1.9328 -13.965 -445.675 -1605.11 0.0064959 0.0182006 -0.0287034 -0.0533902 0.353379 -0.15335 0.118894 -0.0399448 0.0330177 -0.0502803 0.0126349 0.817589 -0.113654 0.227128 -0.175294 0.0979014 1.11936 0.893732 0.335559 0.820049 0.261262 -1.88747 -0.0832291 -0.62781 -0.0300747 -0.391804 -25.8274 0.278653 -8.62376 0.0896783 -5.20766 1.588 -0.349735 0.471745 -0.121574 -0.439803 -0.112707 0.118623 26.8888 -2.46033 7.98347 -0.852031 -3.78749 -0.786854 1.99568 -32.2991 -17.1461 -10.0677 -5.92254 -15.7222 -5.752 -2.91643 -50.3878 -1.57212 -16.7845 -0.471903 -0.640213 -0.580245 -5.56843 18.7285 121.198 0.00738019 0.0203221 -0.0302313 -0.0497885 0.339379 -0.147854 0.12499 -0.03884 0.0352381 -0.0488825 0.0141782 0.852099 -0.110557 0.23989 -0.170473 0.106626 1.13308 0.869783 0.34123 0.798033 0.263252 -1.79783 -0.0807758 -0.59794 -0.0290218 -0.37344 -24.9653 0.272052 -8.33597 0.0879345 -5.03399 1.62685 -0.340062 0.486336 -0.118213 -0.427575 -0.109587 0.124586 27.3882 -2.39329 8.17707 -0.828818 -3.68332 -0.76541 2.07865 -32.2658 -16.6866 -10.077 -5.7638 -15.3001 -5.59784 -2.93243 -48.335 -1.52598 -16.1 -0.45796 -0.618615 -0.563328 -5.34064 18.9406 122.289 -0.232607 0.0712697 -1.12254 -0.927927 -0.829853 1.38785 -3.97839 0.158639 -1.47982 0.078658 -0.961012 3.1243 0.028906 0.796182 0.0833131 0.455415 45.625 1.16279 14.094 -0.154977 7.63059 -34.934 -4.10621 -12.1767 -1.39859 -7.49711 60.5847 0.49106 20.1708 0.73533 12.4784 -51.1108 1.33476 -18.3957 0.445285 0.634719 0.459831 -7.03776 101.457 0.642902 28.5659 0.155486 1.81937 0.234626 6.06134 -1389.77 -25.5965 -442.155 -8.63043 0.448409 -8.59006 -133.759 -987.205 -81.7537 -339.458 -28.9338 -29.9909 -27.115 -120.202 -583.89 -1608.29 -0.224031 0.0745234 -1.09617 -0.897455 -0.815574 1.35192 -3.84953 0.15424 -1.43253 0.0765056 -0.930567 3.14994 0.0281687 0.81165 0.0810772 0.465399 44.4528 1.13079 13.7347 -0.150071 7.43829 -33.8731 -3.99053 -11.8081 -1.35862 -7.27051 59.2177 0.47755 19.7161 0.71541 12.1954 -49.5318 1.29776 -17.8311 0.432939 0.617372 0.447084 -6.82404 101.054 0.626453 28.5799 0.151669 1.77051 0.228591 6.16366 -1353.04 -24.8914 -430.508 -8.39283 0.424046 -8.35342 -130.261 -958.039 -79.4518 -329.445 -28.1195 -29.1364 -26.3514 -116.666 -566.289 -1555.15 0.0380246 0.0277485 0.331612 0.253418 -0.362821 -0.348622 0.655912 0.308297 0.175263 0.025361 0.102176 1.13145 -0.383457 0.440938 -0.328566 0.264551 -14.1639 3.71447 -4.92966 0.517963 -3.10108 9.93822 -9.60459 4.13971 -5.27027 2.3502 24.6654 0.020488 8.57019 -1.3473 4.9271 8.52657 2.6903 2.4732 0.857011 0.23618 0.896408 0.576418 35.1552 -7.99419 13.0606 -2.34691 -6.84922 -2.50937 5.21762 453.12 -78.0187 155.598 -26.5475 -9.67307 -26.5932 54.8773 292.785 -185.679 114.641 -72.3452 -101.257 -61.7541 50.747 98.645 369.36 0.0358798 0.0243754 0.324974 0.243877 -0.348423 -0.340357 0.628161 0.299623 0.167202 0.0245981 0.0973857 1.04555 -0.372782 0.410472 -0.319422 0.246236 -13.8237 3.61001 -4.81047 0.502948 -3.02565 9.61187 -9.33715 4.00738 -5.12383 2.27427 23.8302 0.0198039 8.28167 -1.30977 4.75979 8.20628 2.61461 2.37655 0.832887 0.229109 0.871176 0.550994 33.0385 -7.77165 12.3165 -2.28162 -6.65861 -2.43954 4.94472 441.634 -75.8247 151.643 -25.8011 -9.39131 -25.8455 53.4751 283.642 -180.509 111.108 -70.3308 -98.4444 -60.0358 49.2131 95.1745 354.925 0.0810463 0.121249 0.388504 -1.06287 -0.324802 0.385641 1.47063 -0.0518209 0.432558 -0.0628885 0.239664 5.38495 -0.0557684 1.60263 -0.138916 0.853335 -14.5035 -0.261125 -5.16756 -0.126064 -2.785 -40.3335 2.45016 -12.8062 1.09496 -8.33417 23.2495 1.98035 7.44322 -0.299235 3.85013 19.7385 -0.452092 6.07859 -0.150197 -0.52486 -0.136065 1.69635 175.404 -1.19201 54.375 -0.404299 -2.8904 -0.377792 15.3746 408.589 5.27994 142.889 2.33234 3.10687 1.97002 52.2747 -1150.53 41.8761 -371.949 11.8631 16.9532 12.7853 -116.156 234.686 1117.84 0.0854783 0.134026 0.363612 -1.01918 -0.342153 0.382451 1.48927 -0.0503125 0.440467 -0.0608463 0.245072 5.58253 -0.0541912 1.67404 -0.13453 0.899354 -13.8358 -0.253193 -4.93497 -0.121136 -2.65249 -38.9458 2.38579 -12.3609 1.06744 -8.04825 23.53 1.92698 7.54632 -0.28826 3.92995 19.7196 -0.43892 6.08708 -0.145812 -0.507653 -0.132083 1.7089 177.996 -1.15829 55.3573 -0.392864 -2.79877 -0.367089 15.7813 392.267 5.12054 137.248 2.26315 2.99378 1.91097 50.2554 -1113.53 40.7825 -359.927 11.5568 16.537 12.4533 -112.359 232.88 1114.29 0.00489484 0.00815294 0.0100086 -0.0914818 0.0126857 0.0833335 0.0887564 0.0278533 0.0333564 0.0593696 0.0181171 0.353341 -0.220197 0.0969656 0.0726069 0.0530861 -0.400772 -0.362124 -0.12975 -0.47677 -0.048095 -3.49825 -1.77003 -1.29264 -1.12875 -0.792087 -0.811858 6.15318 0.0333262 3.52599 0.128637 1.18811 0.248691 0.430534 0.0945835 0.528781 0.102575 0.16425 11.2304 -4.6132 3.3107 -1.49606 1.52606 -1.50875 0.819685 12.2561 7.4771 4.01177 2.57024 9.83945 2.29904 1.30138 -100.514 -35.0436 -36.1289 -13.621 -22.4963 -12.3036 -13.7679 14.0824 67.6099 0.00521894 0.00901514 0.00866315 -0.0879527 0.0106142 0.0816276 0.0903687 0.0271024 0.0338005 0.0577559 0.0184509 0.36636 -0.214085 0.101903 0.0706209 0.0562034 -0.36769 -0.351955 -0.118799 -0.46341 -0.0422677 -3.38227 -1.72037 -1.25036 -1.09699 -0.766168 -0.732369 5.98313 0.0514958 3.42861 0.136577 1.19125 0.241985 0.430724 0.0920276 0.514406 0.0998004 0.163805 11.3974 -4.48515 3.37878 -1.45453 1.48432 -1.46687 0.850536 11.4643 7.26716 3.74926 2.49813 9.56373 2.23441 1.21446 -97.3642 -34.0609 -35.0041 -13.2393 -21.8638 -11.9584 -13.3437 14.0116 67.5257 0.1639 0.14701 1.1285 -0.376616 -1.27754 -0.242572 2.81859 0.0300492 0.870904 -0.0383391 0.487383 6.10976 -0.191764 2.01089 -0.0609044 1.28904 -49.4136 1.11313 -17.2036 1.18051 -10.2758 -14.4247 -2.97405 -5.07927 -1.4862 -3.43869 85.4723 -2.58748 27.5992 -1.04268 16.1264 36.3781 0.317172 11.5769 0.116415 -0.255125 0.10121 3.48907 190.792 -3.93735 63.0926 -1.22049 -1.20488 -1.33693 20.6975 1622.35 -20.2346 558.017 -7.81442 -22.182 -7.08686 197.791 -414.084 -61.2266 -143.76 -23.933 -31.3966 -21.8746 -51.9475 417.417 1675.22 0.15868 0.141323 1.09877 -0.367602 -1.23943 -0.236779 2.73448 0.0291856 0.844759 -0.0373074 0.47266 5.90649 -0.186459 1.94383 -0.0592433 1.2465 -48.0753 1.08188 -16.7372 1.14742 -9.9973 -14.0513 -2.89217 -4.94739 -1.44544 -3.34886 83.0082 -2.51559 26.8026 -1.0138 15.6604 35.317 0.30811 11.2383 0.113087 -0.248327 0.0983053 3.38639 184.79 -3.82843 61.1056 -1.18673 -1.17205 -1.29994 20.0442 1578.01 -19.6654 542.759 -7.595 -21.5593 -6.88773 192.378 -403.098 -59.5397 -139.94 -23.2734 -30.5345 -21.272 -50.5637 405.381 1626.15 -0.141918 0.465706 -0.170554 -3.67338 -7.0641 4.51093 -2.29869 -0.146324 -0.867013 -0.151881 -0.648564 20.3145 -0.0601791 6.61182 0.0569994 3.75155 7.88431 -2.94222 1.73048 -1.77474 0.148709 -132.397 -1.99149 -45.3752 1.22444 -29.5506 497.297 3.22413 161.301 4.26923 96.6818 -28.2998 -1.21143 -10.2695 -0.388591 -1.27952 -0.434339 -3.97225 657.654 -1.26323 215.813 -0.435264 1.47566 -0.497037 69.6872 -265.428 64.8808 -68.6458 21.5782 38.9381 21.0329 -9.51561 -3582.94 -52.8744 -1217.76 -20.9402 5.16537 -18.835 -421.084 -310.746 349.109 -0.12683 0.481919 -0.195789 -3.54776 -6.91701 4.40334 -2.14299 -0.14227 -0.812302 -0.147454 -0.612125 20.3784 -0.0584399 6.63759 0.0561381 3.77318 8.32951 -2.8595 1.90386 -1.7234 0.27756 -128.309 -1.93037 -43.9778 1.19696 -28.6473 485.266 3.13773 157.415 4.15699 94.3548 -26.7568 -1.17787 -9.73182 -0.377823 -1.24226 -0.422305 -3.77773 652.925 -1.22668 214.332 -0.422691 1.45023 -0.48276 69.2564 -272.774 63.0565 -71.6463 20.9715 37.8112 20.4414 -10.8876 -3476.27 -51.3048 -1181.56 -20.3251 5.13603 -18.279 -408.592 -295.877 382.075 -0.101345 -0.0851263 -0.652684 0.303834 -0.314156 0.652419 -1.84153 0.111008 -0.579968 0.0800783 -0.351622 -3.68307 0.0369163 -1.15444 0.0598681 -0.721144 24.722 1.4172 8.53678 0.63852 4.72219 11.5594 -1.97446 3.54823 -0.867074 1.9888 21.2815 0.14131 6.29382 -0.538522 3.61815 -24.9774 0.97742 -8.04359 0.296324 0.68382 0.304349 -2.45761 -117.935 0.751414 -37.7668 0.26081 1.23218 0.275729 -11.5479 -703.402 -28.4769 -241.142 -9.91917 -13.7993 -9.72434 -84.1834 330.951 -35.8372 104.881 -10.9941 -15.1829 -11.0652 30.881 -300.781 -1133.91 -0.101408 -0.0894999 -0.628657 0.289389 -0.294657 0.631133 -1.81651 0.107871 -0.572635 0.0777498 -0.34718 -3.72402 0.0357848 -1.17014 0.0580818 -0.72983 23.9257 1.37733 8.26264 0.620082 4.56787 11.1246 -1.922 3.41129 -0.844618 1.9099 20.3242 0.13736 5.99669 -0.524226 3.44414 -24.5209 0.949783 -7.89986 0.287927 0.663878 0.29572 -2.41631 -117.704 0.728286 -37.7333 0.252798 1.19533 0.267308 -11.5659 -681.825 -27.6766 -233.755 -9.64054 -13.403 -9.45108 -81.6099 319.603 -34.8868 101.24 -10.7045 -14.792 -10.7733 29.7746 -294.58 -1114.23 -0.00524645 -0.00450919 -0.0392025 0.0802042 -0.0295557 0.0164427 -0.0920097 -0.087593 -0.0296305 -0.155172 0.0149136 -0.189305 0.00745576 -0.0488289 -0.227357 -0.0105012 1.59594 0.321366 0.578858 0.955689 0.226431 3.29534 2.06566 1.20507 1.05793 0.377628 1.9283 -1.54446 1.45671 -0.497499 1.06546 -1.21072 -0.770732 -0.395018 -0.25344 -1.36478 -0.258399 -0.125635 -5.96758 0.15677 -1.69112 0.0592006 -4.78277 0.0585534 -0.409696 -48.7217 -6.66417 -17.2086 -2.55222 -19.5768 -2.19525 -6.39662 101.54 42.9923 36.2051 15.9978 22.1968 15.1728 13.5227 -14.1628 -55.2334 -0.00508514 -0.00435045 -0.0381251 0.0779686 -0.0287691 0.0159927 -0.0892951 -0.0851174 -0.0287548 -0.150787 0.0145155 -0.183297 0.0072451 -0.047229 -0.220933 -0.010072 1.55146 0.312291 0.562708 0.928691 0.220158 3.20285 2.0073 1.17124 1.02805 0.367089 1.8754 -1.50081 1.41609 -0.483437 1.03568 -1.17551 -0.748949 -0.383519 -0.246277 -1.32621 -0.251096 -0.121972 -5.78511 0.15234 -1.63871 0.0575279 -4.64762 0.056899 -0.396566 -47.3576 -6.47596 -16.7266 -2.48014 -19.0237 -2.13325 -6.21729 98.6836 41.7778 35.1864 15.5458 21.5698 14.7442 13.1421 -13.7538 -53.6221 -0.188793 -0.00520995 -1.03473 -0.576108 -0.622729 1.26424 -3.18138 0.0742323 -1.11282 0.0470793 -0.745182 -0.182051 0.0628053 -0.33512 0.211291 -0.325586 43.8185 -0.401452 14.7269 -1.0736 8.29349 -19.71 -2.86647 -7.48977 -0.850351 -4.51021 45.1088 0.27971 14.5919 0.468161 8.91216 -40.2627 0.618049 -13.8763 0.213032 0.373298 0.206129 -4.91853 -5.43429 1.35638 -7.74096 0.445473 4.56361 0.474135 -6.52633 -1390.84 7.05108 -466.423 2.68788 20.2236 2.57671 -157.355 -506.204 -50.745 -184.906 -19.3177 -16.1721 -16.7078 -71.8819 -453.094 -1494.65 -0.18214 -0.00113708 -1.01054 -0.557379 -0.612428 1.2323 -3.08219 0.0722291 -1.07833 0.045827 -0.722362 -0.0921807 0.0611267 -0.297678 0.205618 -0.299674 42.7126 -0.39032 14.355 -1.04407 8.08521 -19.1224 -2.78828 -7.26888 -0.826799 -4.37711 44.1238 0.272269 14.2759 0.455802 8.71852 -39.0621 0.601372 -13.4636 0.207283 0.36338 0.200568 -4.77297 -3.45212 1.32013 -6.91852 0.43357 4.44109 0.46146 -6.14456 -1354.87 6.85465 -454.359 2.61323 19.6663 2.50512 -153.284 -491.572 -49.361 -179.588 -18.7911 -15.7251 -16.2521 -69.8301 -439.891 -1448.09 -40 0.000725972 0.00132676 0.000851088 -0.0115631 0.000589947 0.0120915 0.0132649 -0.0388417 0.00554607 -0.0440437 0.0127823 0.059634 -0.0452044 0.00516181 -0.0630596 0.0364231 -0.0301896 0.745107 -0.0105611 0.75144 -0.0807326 -0.443655 0.392158 -0.265908 -0.377118 -0.165309 -0.0360528 4.64226 0.89899 2.86652 0.868948 0.178147 -0.344196 0.0694083 -0.109362 -0.390287 -0.110742 0.0292451 1.95699 -0.975967 0.334796 -0.289088 -1.36135 -0.302452 -0.0990895 0.833401 -13.9814 0.287558 -4.76569 -14.1001 -4.87173 0.0986192 -12.8021 7.5172 -6.55802 2.29056 -7.3133 2.46437 -3.70074 2.1162 11.0575 0.000793128 0.00150254 0.000643025 -0.0110545 0.000219157 0.011856 0.0136718 -0.0377674 0.0056514 -0.0428254 0.0125862 0.0625752 -0.0439546 0.0065504 -0.0613154 0.0363398 -0.0258924 0.724574 -0.00910964 0.730734 -0.0777979 -0.42776 0.381366 -0.257337 -0.366667 -0.160002 -0.0222788 4.51415 0.878457 2.78743 0.847541 0.180084 -0.334676 0.0697836 -0.106337 -0.379491 -0.107679 0.029206 2.00204 -0.948984 0.358621 -0.281093 -1.32369 -0.294088 -0.0853033 0.745388 -13.5961 0.25785 -4.63436 -13.7116 -4.73747 0.0885733 -12.3784 7.31034 -6.35329 2.22754 -7.11065 2.39656 -3.5905 2.11856 11.1129 0.0764987 0.104103 0.402844 -0.835702 0.252678 -0.126931 1.38341 -0.116017 0.434702 -0.046346 0.214377 4.48414 0.0631155 1.34042 -0.0671618 0.801698 -16.0459 -1.46705 -5.13875 -0.997585 -2.38555 -31.6908 4.57036 -11.0866 2.6205 -6.70848 -16.7108 -0.437221 -5.6961 -0.514336 -3.5846 18.5843 -1.00083 5.977 -0.306899 -0.365433 -0.344213 1.83766 142.48 1.37192 44.2865 0.315718 -1.35655 0.452965 12.6674 481.327 30.9991 156.335 10.5252 21.3858 10.6333 49.3005 -903.007 79.2509 -312.185 25.5801 44.1585 25.6226 -111.875 221.389 975.743 0.0787286 0.111474 0.381888 -0.803242 0.229257 -0.117943 1.38383 -0.112592 0.435686 -0.044765 0.21635 4.57532 0.0615693 1.37524 -0.065055 0.822809 -15.4049 -1.4244 -4.93076 -0.968207 -2.27935 -30.6354 4.4481 -10.7196 2.55116 -6.48554 -15.6955 -0.423263 -5.35372 -0.498802 -3.37423 18.4146 -0.971229 5.92747 -0.297748 -0.352662 -0.334 1.82609 143.058 1.33816 44.5712 0.308398 -1.3138 0.441825 12.8226 464.049 30.1 150.687 10.2201 20.7584 10.3254 47.4943 -874.607 77.1384 -302.394 24.9012 42.9971 24.9422 -108.386 218.331 965.807 0.00306196 0.00836941 -0.03984 -0.0914274 0.727067 -0.332392 0.0595012 0.0261162 0.0198817 0.00754563 0.00793015 0.38324 0.01648 0.127377 -0.0847551 0.061943 1.42652 -0.769569 0.465355 -0.585648 0.354126 -3.49625 0.555491 -1.17706 0.959014 -0.690744 -52.4083 -2.31241 -16.9789 -1.42794 -10.0073 0.827978 0.238411 0.27653 0.0808955 0.0695357 0.0785218 0.0930764 12.6417 0.356982 4.20676 0.108245 -1.82636 0.102672 1.40157 -38.0408 13.4119 -12.5105 4.50029 10.2373 4.54866 -4.08074 -100.608 10.3226 -33.7955 3.80282 18.0363 3.80532 -11.4552 10.1294 61.104 0.00382744 0.010159 -0.0404098 -0.0871355 0.703853 -0.322434 0.0655853 0.025439 0.0219112 0.00736746 0.0092725 0.416323 0.0160442 0.138423 -0.0824188 0.0689869 1.41695 -0.74806 0.462465 -0.56935 0.350535 -3.36631 0.540697 -1.1334 0.933251 -0.664939 -50.8565 -2.24896 -16.4749 -1.38874 -9.7098 0.875357 0.232227 0.292333 0.078792 0.06789 0.0764864 0.0983362 13.2362 0.347541 4.4053 0.105389 -1.77601 0.0999721 1.46789 -37.5228 13.0369 -12.3429 4.37437 9.95231 4.42148 -4.02758 -97.1992 10.0479 -32.6515 3.70148 17.5519 3.70385 -11.0681 10.4882 63.025 0.136507 0.138153 0.856035 -0.541236 -0.448471 -0.244647 2.28774 -0.0152759 0.755234 -0.0224417 0.484613 5.9887 -0.0655387 2.08076 -0.147274 1.44182 -37.1007 0.322392 -12.1782 0.325522 -7.05067 -19.5905 -0.432265 -5.91731 -0.0511315 -3.50682 30.9699 2.33991 11.4523 1.40319 7.72529 28.6873 -0.122329 9.50567 -0.0348592 -0.157478 -0.0486091 3.13533 193.534 -1.39957 66.3513 -0.467962 -3.0823 -0.491163 23.3974 1207.14 -6.06196 398.735 -2.3851 -5.77078 -1.86861 130.248 -532.511 -9.1477 -166.992 -1.98879 -2.16699 -2.65938 -48.6427 319.569 1476.85 0.134654 0.13926 0.827458 -0.522158 -0.443972 -0.235199 2.2406 -0.0148459 0.739733 -0.021773 0.474463 5.92916 -0.0637178 2.05862 -0.14308 1.42325 -35.9696 0.313751 -11.8063 0.316891 -6.83444 -18.9749 -0.419787 -5.72877 -0.0491949 -3.39458 30.3863 2.2756 11.2272 1.36495 7.56715 28.0294 -0.118883 9.288 -0.0338742 -0.152719 -0.0472455 3.06373 190.466 -1.36069 65.2785 -0.454962 -2.99446 -0.477519 23.005 1171.51 -5.90022 386.956 -2.32124 -5.61916 -1.81888 126.393 -516.46 -8.88534 -161.927 -1.93029 -2.09768 -2.58266 -47.1449 311.868 1443.48 0.218537 0.0421117 1.61016 1.88221 -0.873941 -2.08819 3.68821 0.0541641 1.1941 0.0956441 0.688575 1.62447 -0.0567455 0.54187 0.159563 0.323464 -67.1867 1.98021 -20.5306 1.27182 -12.6455 67.8169 -0.858439 22.9857 0.148823 13.5403 61.3518 5.09378 20.8 3.76512 12.204 46.9352 0.467464 15.3531 0.15345 0.845544 0.153502 4.92643 50.4836 -1.22249 16.841 -0.415036 3.45374 -0.448448 5.62236 2098.88 -37.9341 662.204 -11.2291 -22.5852 -11.4023 196.87 1835.02 -6.2992 619.095 -4.41768 9.24884 -4.04962 211.223 531.636 1819.31 0.20561 0.0233922 1.5829 1.81585 -0.821126 -2.04032 3.52804 0.0526519 1.14164 0.0928978 0.657801 1.20108 -0.0552218 0.400605 0.15488 0.23861 -65.695 1.92421 -20.0853 1.23496 -12.37 65.6899 -0.838869 22.266 0.141887 13.1151 58.6474 4.95054 19.8882 3.65849 11.6635 45.1455 0.454416 14.7643 0.149165 0.821305 0.149215 4.73523 40.9278 -1.18967 13.6527 -0.403896 3.35241 -0.436397 4.55763 2048.6 -36.8586 646.486 -10.9094 -21.9246 -11.078 192.295 1779.86 -6.19839 600.5 -4.32155 8.9435 -3.96288 204.889 512.778 1741.95 0.149483 0.0776113 0.927877 0.0566289 0.256139 -0.916919 2.669 -0.16823 0.860431 -0.0369035 0.505305 3.41482 -0.0473411 0.891112 0.113637 0.542276 -34.6295 -3.26271 -10.6494 -1.62007 -5.60937 2.18399 0.652714 1.17635 -0.579968 1.09787 -18.1653 -0.71656 -5.24723 -0.239038 -3.07625 35.6399 -1.45483 11.6389 -0.449171 -0.28836 -0.489917 3.71532 111.208 -1.00592 31.755 -0.322397 2.47946 -0.32574 7.02726 970.244 64.5474 307.379 20.9671 33.0202 20.5873 92.0929 62.1818 12.4758 29.1878 3.65574 -10.6685 3.50388 15.3685 422.732 1516.98 0.147884 0.0815667 0.897107 0.0603888 0.238992 -0.888883 2.61797 -0.163532 0.844259 -0.0358152 0.49595 3.45232 -0.045987 0.91046 0.110613 0.553772 -33.5794 -3.17197 -10.3237 -1.57471 -5.43498 2.22411 0.635644 1.17748 -0.562818 1.08793 -17.3041 -0.696701 -4.98209 -0.231965 -2.91887 34.8589 -1.41418 11.3855 -0.436601 -0.279776 -0.476225 3.63558 110.985 -0.977133 31.828 -0.313147 2.41346 -0.316405 7.15021 941.743 62.7535 298.316 20.3845 32.0972 20.0149 89.3541 62.3591 12.1493 29.0158 3.5607 -10.3525 3.41303 15.1572 412.879 1485.68 0.0167604 0.0290547 0.0256885 -0.287023 0.0306146 0.280794 0.30465 -0.0292802 0.0970904 -0.0230749 0.0535085 1.32056 -0.0694661 0.429584 -0.0424844 0.248423 -0.934177 0.432805 -0.232782 0.225075 -0.019327 -10.2102 0.0363766 -3.42342 -0.506881 -2.10267 -2.0694 7.19054 -0.44442 4.44931 -0.145009 4.0601 -0.254012 1.31553 -0.0891248 -0.197545 -0.0900292 0.41414 43.5914 -1.50099 14.308 -0.493179 -0.902082 -0.486505 4.62535 26.3227 -8.21858 7.28686 -2.40918 -4.26119 -2.47759 1.43542 -273.142 0.182884 -91.4736 0.237285 -9.61362 0.000512353 -30.8097 47.8324 249.793 0.0185671 0.0338427 0.0200761 -0.27465 0.0203536 0.276043 0.316261 -0.0284393 0.101101 -0.0223743 0.0560793 1.4056 -0.0675477 0.458276 -0.0411828 0.265951 -0.814913 0.421655 -0.194993 0.219419 0.000536872 -9.85144 0.0358126 -3.30323 -0.492637 -2.02917 -1.66757 6.9977 -0.317042 4.33019 -0.0717019 4.12467 -0.246712 1.33825 -0.0865683 -0.191531 -0.0874491 0.422486 45.0285 -1.45953 14.7943 -0.479553 -0.874379 -0.473065 4.79223 23.814 -8.00691 6.4878 -2.34765 -4.15417 -2.41411 1.19391 -264.274 0.185461 -88.5051 0.233316 -9.34403 0.00304021 -29.8109 48.0705 252.355 0.272157 -0.0845789 1.32704 1.13302 0.620362 -1.46409 4.65396 -0.087786 1.75149 -0.0603259 1.14805 -3.71227 -0.000522635 -1.04875 -0.0952598 -0.574058 -53.9409 0.0420868 -16.1875 0.705948 -8.67979 42.6533 2.64521 15.0438 0.389505 9.30681 -45.3754 -0.824421 -15.2229 -0.730864 -9.68022 59.7862 -0.72323 21.6929 -0.282656 -0.470896 -0.255857 8.46535 -120.598 -0.036123 -36.1684 -0.0141193 -2.08149 -0.0267411 -9.21634 1643.12 1.50143 513.109 -0.336232 -11.141 0.658593 148.568 1205.33 55.1816 417.786 20.1961 11.7746 18.289 150.039 682.976 1876.77 0.261923 -0.0888548 1.29628 1.09561 0.614285 -1.42678 4.5015 -0.0853707 1.69503 -0.0586959 1.11142 -3.75149 -0.000595283 -1.06719 -0.092714 -0.586765 -52.5635 0.0403668 -15.7788 0.685519 -8.46369 41.3541 2.56998 14.5875 0.377432 9.02509 -44.5184 -0.801663 -14.9349 -0.711226 -9.49265 57.9245 -0.703343 21.0227 -0.274867 -0.458212 -0.24882 8.20719 -120.306 -0.0369923 -36.1857 -0.0143824 -2.02583 -0.0266401 -9.30281 1599.87 1.47064 499.666 -0.322905 -10.8152 0.643957 144.719 1169.64 53.615 405.443 19.6237 11.4234 17.7697 145.622 662.262 1813.94 -0.0301556 -0.0276604 -0.225505 0.461016 -0.127659 0.0607898 -0.524451 -0.0941739 -0.12647 -0.0745179 -0.0500107 -1.15818 0.0464657 -0.21292 0.035307 -0.155372 9.60935 0.128767 3.13989 0.188961 1.81611 18.1212 1.07761 6.1182 0.746947 3.22349 8.69654 1.43722 3.50968 0.964471 2.15795 -6.83636 -0.827807 -1.86508 -0.310568 -0.660152 -0.282555 -0.351517 -36.3101 0.956088 -8.49827 0.230094 0.72445 0.253954 -0.467407 -307.174 -3.52131 -101.123 -1.14424 -4.95211 -1.23296 -32.89 534.272 26.8709 181.065 12.4957 18.9537 10.655 62.8469 -79.1994 -316.343 -0.0294258 -0.0271615 -0.218908 0.447845 -0.123634 0.0589283 -0.510761 -0.0915408 -0.123263 -0.0724367 -0.048815 -1.13151 0.0451576 -0.208882 0.0343121 -0.15218 9.33425 0.125115 3.04995 0.183615 1.76404 17.6087 1.04727 5.94512 0.725907 3.13215 8.43765 1.39696 3.40624 0.93744 2.0944 -6.65356 -0.804661 -1.81576 -0.301884 -0.641713 -0.274655 -0.342659 -35.4135 0.929171 -8.30047 0.223604 0.704034 0.246796 -0.467784 -298.444 -3.42173 -98.2487 -1.11187 -4.81228 -1.19812 -31.9546 519.21 26.1152 175.96 12.1446 18.4205 10.3554 61.0749 -77.0567 -307.918 -0.079946 -0.119804 -0.378136 1.05453 0.242726 -0.34699 -1.451 0.0530542 -0.42767 0.041133 -0.234355 -5.32243 0.0537801 -1.66111 0.0929785 -0.897842 14.1131 0.508013 4.84881 0.488965 2.53777 40.0161 -3.99977 13.2062 -1.97688 8.53006 -17.4915 -2.19801 -4.52061 -0.29261 -1.54518 -19.4764 0.463163 -6.0058 0.147324 0.331961 0.143194 -1.69581 -173.384 1.14936 -55.4053 0.401507 1.90465 0.366745 -16.9679 -397.562 -9.92147 -135.648 -3.62024 -9.92396 -3.58237 -47.0116 1141.47 -71.4164 378.554 -22.4723 -33.7745 -23.3023 124.893 -231.578 -1103.81 -0.0843914 -0.13258 -0.353566 1.0111 0.262279 -0.34485 -1.47002 0.0515118 -0.435663 0.0396933 -0.23988 -5.52086 0.052258 -1.7306 0.0898644 -0.942453 13.457 0.493255 4.62526 0.474004 2.41224 38.6378 -3.89253 12.75 -1.92496 8.23886 -17.9289 -2.13861 -4.70375 -0.287209 -1.68828 -19.4634 0.449686 -6.01585 0.143019 0.320095 0.139016 -1.70823 -176.014 1.11683 -56.3527 0.390149 1.84032 0.356348 -17.3284 -381.558 -9.63373 -130.211 -3.51544 -9.6224 -3.47874 -45.1393 1104.73 -69.5056 366.353 -21.8726 -32.893 -22.6794 120.856 -229.846 -1100.58 -0.0045146 -0.0127587 0.0210168 0.0143534 -0.140052 0.05627 -0.082888 0.0501221 -0.0207938 0.0310153 -0.00309185 -0.55127 -0.0611605 -0.173597 -0.12796 -0.0813614 -0.8808 -0.764786 -0.306588 -0.724373 -0.247353 0.536658 0.965586 0.20679 1.32081 0.170802 9.24106 -0.000972931 3.21228 0.0252443 1.94911 -1.114 0.441933 -0.311842 0.17155 0.27179 0.158602 -0.0630902 -17.5043 -1.28542 -5.62728 -0.392251 -2.68862 -0.37049 -1.73132 27.3508 15.796 9.39669 5.07832 14.9716 5.32267 3.31582 15.3022 18.6789 5.66536 8.78215 25.4519 7.98117 2.26475 -13.2299 -80.9337 -0.00504209 -0.0139498 0.021951 0.0125431 -0.133731 0.0538565 -0.0863707 0.0487046 -0.0221598 0.0301127 -0.00419235 -0.568374 -0.0594854 -0.17961 -0.124451 -0.0856202 -0.887607 -0.7438 -0.308539 -0.70453 -0.246883 0.494707 0.937944 0.191873 1.28354 0.160421 8.90418 -0.00148777 3.09621 0.0241526 1.8788 -1.13431 0.429433 -0.320402 0.166708 0.263877 0.154115 -0.0671687 -17.698 -1.25021 -5.69823 -0.381514 -2.6149 -0.360359 -1.75939 27.2353 15.3625 9.35133 4.93898 14.5614 5.17659 3.2962 14.359 18.1444 5.33227 8.53256 24.7336 7.7539 2.14121 -13.3166 -81.2308 -0.149871 -0.142299 -0.965465 0.453917 0.674532 0.283575 -2.58115 0.00674165 -0.736984 -0.00146515 -0.449592 -5.93722 0.0868377 -2.05506 0.0634769 -1.28119 42.2514 -0.208901 14.4781 -0.505967 8.626 17.3624 -1.30284 5.34787 -0.652398 3.64567 -45.1697 -0.657725 -15.2699 -1.34699 -9.1961 -33.33 0.00434792 -10.086 -0.00112664 -0.0812755 0.0269888 -2.69552 -185.647 1.75237 -63.4957 0.662861 1.26005 0.625238 -22.1803 -1386.94 1.04536 -471.973 2.61188 7.95064 1.26541 -163.989 498.196 -19.722 158.312 -8.75815 -8.91899 -7.57792 47.429 -382.536 -1561.11 -0.145972 -0.138995 -0.937911 0.440685 0.656816 0.275291 -2.51165 0.00654279 -0.717261 -0.00143879 -0.437559 -5.78568 0.0844088 -2.00244 0.0616968 -1.24828 41.0606 -0.203203 14.0702 -0.49199 8.3829 16.8677 -1.26695 5.19518 -0.634492 3.54182 -43.9481 -0.639467 -14.8567 -1.30956 -8.9473 -32.4226 0.00412999 -9.81207 -0.00113163 -0.0791379 0.0262015 -2.62282 -180.766 1.70335 -61.8239 0.644332 1.2247 0.607753 -21.5948 -1348.02 1.01879 -458.729 2.54001 7.73164 1.23099 -159.388 484.113 -19.1801 153.832 -8.51707 -8.67554 -7.36957 46.0838 -372.064 -1518.68 0.123699 -0.152856 0.468997 3.14984 2.42006 -2.92306 2.01208 0.176149 0.727646 0.0657892 0.435501 -6.78221 0.0810576 -2.22308 -0.155983 -1.40712 -20.989 4.50331 -6.5009 2.451 -3.83507 113.565 4.67569 38.3386 4.09825 22.7026 -170.661 -0.8846 -55.2875 -2.5818 -33.9548 24.807 1.45762 8.74261 0.507175 0.565141 0.515456 3.23395 -220.775 1.73059 -72.7912 0.569316 -3.43457 0.592005 -23.728 699.276 -99.0653 222.215 -30.9656 -53.3724 -31.6107 66.9168 3073.63 98.9257 1034.15 37.265 88.5129 34.6764 350.742 272.592 449.533 0.112574 -0.168696 0.476742 3.0462 2.3862 -2.85405 1.89287 0.17128 0.686318 0.0638092 0.410682 -7.02588 0.0787683 -2.30539 -0.152176 -1.45464 -20.8681 4.37809 -6.4744 2.38179 -3.8212 110.132 4.54255 37.1807 3.98102 22.0156 -167.113 -0.861906 -54.1497 -2.51438 -33.2517 23.5966 1.41733 8.32589 0.493159 0.548187 0.501208 3.0861 -223.936 1.68171 -73.868 0.55323 -3.35046 0.575292 -24.1023 690.131 -96.3106 219.47 -30.1041 -51.8646 -30.7315 66.2014 2983.46 96.1223 1003.82 36.2119 85.9964 33.6955 340.463 260.727 407.749 -0.170632 -0.136328 -1.18947 0.253152 1.16713 0.386869 -3.09406 0.134965 -0.945754 0.10526 -0.588166 -5.86854 0.245944 -1.92438 0.145487 -1.13634 45.0907 1.77715 15.3435 0.838687 8.7293 9.61036 0.0449854 2.89331 0.00689352 2.23418 -79.9835 -0.607979 -27.0163 -1.08992 -16.2849 -41.937 1.17731 -13.246 0.3442 0.884892 0.381602 -3.91644 -187.605 5.16609 -61.8744 1.791 3.02605 1.69378 -20.2038 -1283.29 -36.609 -435.632 -12.2005 -18.9842 -12.0324 -149.163 274.947 2.44722 86.0459 -1.34181 1.289 -0.161707 24.8486 -504.836 -1876.25 -0.169323 -0.140558 -1.14949 0.238963 1.1478 0.372289 -3.03935 0.131153 -0.929965 0.102215 -0.57819 -5.8761 0.239023 -1.92781 0.141313 -1.13897 43.7107 1.7272 14.8742 0.814572 8.45988 9.20743 0.041347 2.76706 0.00495558 2.14399 -78.2165 -0.591262 -26.4176 -1.06052 -15.9237 -41.0565 1.14403 -12.9735 0.33444 0.8592 0.370798 -3.83989 -186.023 5.0207 -61.3661 1.74061 2.93916 1.64607 -20.0465 -1245.3 -35.5815 -422.741 -11.8579 -18.4419 -11.6945 -144.75 264.727 2.33387 82.7843 -1.32114 1.22002 -0.173146 23.8607 -493.401 -1838.27 -0.0431523 -0.0410468 -0.320827 0.658905 -0.175877 0.0611854 -0.757314 -0.0851644 -0.192052 -0.0932575 -0.0532718 -1.72657 -0.0114554 -0.288594 -0.0521093 -0.140032 13.0581 0.271193 4.2019 0.50618 2.22827 27.0694 1.18914 9.1981 0.903961 4.94311 11.4692 0.794156 4.6033 0.608812 2.90769 -9.96756 -0.765095 -2.79731 -0.28024 -0.845042 -0.253671 -0.578054 -54.4627 -0.240985 -12.1395 -0.083054 -1.11293 -0.0553537 -0.0652776 -398.616 -6.53354 -129.918 -2.14896 -11.3443 -2.31143 -41.2872 834.065 29.0324 282.997 11.5198 22.3915 10.4446 97.786 -116.612 -467.817 -0.0419446 -0.0399146 -0.311735 0.64026 -0.170864 0.0594437 -0.736016 -0.0827586 -0.186659 -0.0906232 -0.0517871 -1.67836 -0.0111317 -0.280634 -0.0506374 -0.136192 12.6886 0.263526 4.08299 0.491873 2.1652 26.304 1.15553 8.93802 0.878411 4.80332 11.1438 0.771715 4.47276 0.591606 2.82525 -9.6868 -0.743481 -2.71857 -0.272323 -0.821172 -0.246505 -0.56182 -52.936 -0.234176 -11.8006 -0.0807072 -1.0815 -0.0537896 -0.0648047 -387.341 -6.34885 -126.243 -2.08821 -11.0237 -2.24609 -40.1194 810.486 28.2119 274.997 11.1942 21.7587 10.1494 95.0217 -113.325 -454.644 -0.273094 0.0068485 -1.57814 -1.05291 0.220879 1.45196 -4.59557 0.0406749 -1.50097 0.00169413 -0.988659 0.39993 0.0741528 0.0782016 0.0554866 -0.0149808 66.8673 -1.55964 22.4596 -1.95154 12.6902 -36.0064 -3.50904 -12.0975 -1.21425 -6.68142 -15.6663 -1.12193 -4.66955 -1.43419 -2.01193 -58.1335 0.330877 -19.1362 0.130074 -0.0205942 0.118101 -6.22611 14.0833 1.60343 3.50698 0.54637 1.20208 0.543442 0.277473 -2122.81 30.792 -711.601 11.3047 37.4851 10.507 -239.991 -924.603 -63.1093 -310.593 -23.6697 -23.732 -20.8608 -104.886 -654.05 -2108.81 -0.261981 0.0161636 -1.54467 -1.01684 0.199008 1.41821 -4.43969 0.039593 -1.44982 0.00170481 -0.955519 0.594337 0.0721996 0.144612 0.0541109 0.0267192 65.2521 -1.51676 21.9167 -1.8976 12.3861 -34.9016 -3.41269 -11.7263 -1.18012 -6.47408 -14.668 -1.09119 -4.3513 -1.39453 -1.84172 -56.2934 0.322082 -18.5291 0.126608 -0.0195584 0.114962 -6.02772 18.1356 1.56119 4.8924 0.531972 1.17227 0.529135 0.765111 -2069.45 29.9446 -693.708 10.9939 36.447 10.218 -233.952 -897.336 -61.3776 -301.434 -23.0207 -23.0679 -20.2885 -101.793 -634.091 -2037.04 -41 0.215947 -0.0121488 1.14275 0.726023 0.595745 -1.30435 3.82977 -0.0098562 1.17285 0.0262764 0.702882 -0.521189 -0.0918314 -0.462492 0.000330143 -0.489139 -42.8906 -0.349561 -13.9934 -0.314718 -7.67179 27.9752 -1.46115 10.1878 -0.173085 6.0887 -42.9397 -0.329317 -14.6964 0.147489 -9.13761 50.9347 -0.0386408 16.0744 -0.0246639 0.290226 -0.0554504 4.74726 -16.8457 -1.98589 -11.8541 -0.76145 0.00254534 -0.73591 -8.20761 1207.41 10.282 397.395 3.57094 9.95365 1.96418 129.231 808.403 -25.7809 287.166 -7.49697 -0.26472 -9.48249 107.254 602.131 1745.63 0.21012 -0.0114878 1.11092 0.706275 0.578758 -1.2682 3.72525 -0.00958076 1.14087 0.0255551 0.683723 -0.49977 -0.0892935 -0.447379 0.000326801 -0.474224 -41.7015 -0.339863 -13.6054 -0.305978 -7.45896 27.2087 -1.42077 9.90846 -0.168244 5.92179 -41.735 -0.320202 -14.2842 0.143454 -8.88145 49.5394 -0.0375441 15.6342 -0.023973 0.282251 -0.0539098 4.61741 -16.2288 -1.93101 -11.4762 -0.740409 0.0025997 -0.715574 -7.96412 1173.98 9.99725 386.394 3.47206 9.67792 1.90965 125.653 786.198 -25.0684 279.277 -7.28974 -0.256185 -9.22044 104.306 585.605 1698.01 -0.00624329 -0.0175914 0.0277848 0.0451966 -0.309541 0.132896 -0.115654 -0.041317 -0.0462005 -0.0752796 -0.0316111 -0.763463 0.10904 -0.302845 -0.0380282 -0.227061 -1.13558 0.591514 -0.373646 0.823141 -0.260672 1.69893 -2.20181 0.483104 -1.7625 0.342148 20.7522 0.0279827 7.13359 -0.00925987 4.46624 -1.56573 -0.371127 -0.59162 -0.12755 -0.675084 -0.143563 -0.241329 -24.3172 2.28333 -9.12785 0.686308 -0.808428 0.723939 -3.71116 34.3547 -11.7373 11.3609 -3.6169 -16.3939 -3.60777 3.72776 48.2671 -41.4589 14.5727 -13.8024 -33.2113 -14.7519 3.82187 -18.7235 -113.643 -0.00703361 -0.0193747 0.0291803 0.0418879 -0.297322 0.127999 -0.121034 -0.0402168 -0.0478063 -0.0732573 -0.0324876 -0.790013 0.105971 -0.310388 -0.0370276 -0.230361 -1.14749 0.574674 -0.377779 0.799933 -0.262307 1.61273 -2.14174 0.456518 -1.71436 0.324492 20.0545 0.0268008 6.89492 -0.00928427 4.3178 -1.59885 -0.361241 -0.600947 -0.124154 -0.656944 -0.139729 -0.243359 -24.6456 2.21905 -9.20969 0.666955 -0.787143 0.703546 -3.72038 34.2718 -11.4031 11.3363 -3.51367 -15.9316 -3.50484 3.72156 46.1854 -40.328 13.9178 -13.4263 -32.3042 -14.3494 3.63018 -18.8866 -114.283 -0.237063 0.0754403 -1.15368 -0.952999 -0.810446 1.40353 -4.30302 0.0221678 -1.44945 -0.0267139 -0.907974 3.26214 0.0995396 0.981414 0.0181011 0.560945 40.8824 0.177417 13.9746 0.0562719 7.70574 -36.6205 -1.78083 -11.2565 -1.53035 -6.28023 58.5057 -0.549423 19.3069 -0.433419 11.8067 -58.5899 0.111448 -19.6741 0.109654 -0.312746 0.0355866 -6.64777 105.651 2.15901 32.9373 0.738563 0.40972 0.700032 9.47394 -1086.47 -9.44242 -368.594 -1.32287 -4.91864 -2.45118 -127.043 -1055.5 -37.9233 -333.949 -11.0474 -33.5353 -11.7115 -99.5187 -709.154 -1733.9 -0.230339 0.0739881 -1.1227 -0.926455 -0.789345 1.3655 -4.18329 0.0215736 -1.40913 -0.0259766 -0.88273 3.1862 0.0968277 0.958998 0.0176143 0.548262 39.7756 0.172729 13.5963 0.0548319 7.4973 -35.6109 -1.73213 -10.9459 -1.48847 -6.10677 56.9459 -0.534325 18.7923 -0.421522 11.4919 -56.9702 0.108504 -19.1303 0.106693 -0.304137 0.0346478 -6.46403 103.05 2.10019 32.1327 0.718439 0.398693 0.680961 9.24685 -1056.98 -9.18749 -358.588 -1.28771 -4.78612 -2.38522 -123.594 -1026.5 -36.8864 -324.77 -10.7453 -32.6179 -11.3912 -96.7808 -689.613 -1685.51 0.00239979 0.00634701 -0.0291802 -0.0689483 0.538672 -0.243951 0.0425249 0.0123408 0.0117191 0.034467 0.00527145 0.288879 -0.0161205 0.0729466 0.100368 0.0235503 1.28308 -0.610304 0.37893 -0.902896 0.177302 -2.48895 1.0119 -0.826106 0.113804 -0.481768 -36.9926 0.121702 -11.7286 0.665836 -7.21392 0.542842 0.103147 0.160531 0.0349472 0.288382 0.0325739 0.0400475 9.48192 -0.345859 2.66037 -0.125062 2.16005 -0.141259 0.549851 -41.9476 13.212 -12.94 4.68709 19.5492 4.29155 -3.63741 -67.5942 18.1831 -22.5433 6.19686 1.90654 6.19447 -7.58747 6.10047 40.8921 0.0029121 0.00766017 -0.029879 -0.0657904 0.521434 -0.236406 0.0461825 0.0120031 0.0130083 0.0335315 0.00609915 0.31288 -0.0156719 0.0816025 0.0976402 0.0293172 1.28032 -0.593396 0.379393 -0.87789 0.179004 -2.39753 0.984162 -0.795652 0.110825 -0.463783 -35.8906 0.118414 -11.3777 0.647612 -6.99835 0.568204 0.100324 0.169567 0.0339905 0.280554 0.0316825 0.0434437 9.90708 -0.336234 2.81615 -0.121584 2.10133 -0.137333 0.611241 -41.4988 12.846 -12.82 4.55725 19.0078 4.17265 -3.61656 -65.317 17.6847 -21.7825 6.02706 1.85685 6.02465 -7.33092 6.26901 41.9931 0.249567 0.0288917 1.49762 0.815652 -0.279729 -1.32352 4.23551 -0.00542267 1.43888 0.0230009 0.882568 1.17864 0.0422059 0.210605 -0.0507673 0.0941863 -62.3876 -1.74111 -19.6918 -0.745106 -11.0108 29.3992 -3.22133 9.95044 -2.13216 6.03375 19.6208 -0.607779 6.55235 -0.440408 3.51007 54.0011 -0.0383894 18.2402 -0.0211508 0.232528 -0.0114433 6.23812 37.4016 0.911363 8.53981 0.306382 -1.08539 0.305778 0.218116 1947.89 39.2601 627.603 11.8562 19.0998 11.7264 195.402 795.597 -54.1598 268.162 -19.4309 -35.6415 -18.4666 91.3939 612.246 2050.63 0.240277 0.0219136 1.46248 0.788085 -0.2619 -1.29052 4.09849 -0.00528275 1.39245 0.0223269 0.85416 1.01288 0.0410354 0.160315 -0.0494801 0.0648461 -60.7992 -1.69389 -19.1929 -0.72534 -10.7338 28.4987 -3.13431 9.64607 -2.07463 5.84929 18.7229 -0.592296 6.25245 -0.429472 3.34134 52.3422 -0.0374117 17.6805 -0.0205958 0.225782 -0.0111549 6.04717 33.4978 0.886088 7.34543 0.297883 -1.05789 0.297293 -0.108473 1897 38.1944 611.242 11.5348 18.5898 11.4085 190.33 772.071 -52.6985 260.237 -18.9063 -34.6812 -17.9683 88.6962 593.938 1984.69 -0.0201259 -0.0172116 -0.155005 0.31336 -0.0959498 0.0510082 -0.363473 -0.0974976 -0.145407 -0.13057 -0.0785049 -0.775797 -0.123053 -0.359612 -0.211219 -0.263574 5.76835 0.511739 1.89845 0.639808 1.04258 11.779 1.77608 4.02587 1.44885 2.35509 6.78178 0.647157 1.91485 0.164856 1.21529 -4.87183 -0.872319 -1.84211 -0.27506 -1.16618 -0.306139 -0.760899 -25.4605 -2.65787 -10.6697 -0.864584 -4.5627 -0.915261 -5.00539 -161.461 -10.157 -53.4766 -3.45763 -12.4124 -3.4596 -17.6045 332.551 34.4092 112.807 11.0866 28.6321 11.4246 38.918 -57.8939 -233.058 -0.0208266 -0.0197809 -0.14811 0.302094 -0.0882617 0.0481863 -0.364632 -0.0948567 -0.145144 -0.127019 -0.0786111 -0.820104 -0.119698 -0.371635 -0.205465 -0.269523 5.5606 0.497133 1.82977 0.62181 1.00381 11.4053 1.72685 3.89853 1.40843 2.28027 6.41449 0.62929 1.80179 0.160074 1.14549 -4.83705 -0.848688 -1.82467 -0.267616 -1.13447 -0.297842 -0.751159 -26.1764 -2.58541 -10.8491 -0.841024 -4.43839 -0.890305 -5.02579 -156.104 -9.86772 -51.6985 -3.35939 -12.0635 -3.36115 -17.0166 322.471 33.4556 109.393 10.7793 27.8339 11.108 37.7433 -57.1839 -231.84 -0.369261 0.34607 -1.19045 -1.61203 -1.20337 1.19044 -6.47175 -0.327745 -2.25701 -0.346331 -1.42878 15.1111 0.187024 4.80614 0.104323 2.90833 45.5847 -3.17259 15.0008 -2.4211 8.08752 -57.5023 -3.58222 -20.3099 -3.70293 -12.8927 88.5495 0.528281 29.0271 0.301078 17.6372 -85.2293 -2.94786 -29.3142 -1.05641 -3.15088 -1.04907 -10.347 492.428 4.10205 159.219 1.35879 2.46595 1.35262 49.7491 -1307.49 57.9396 -432.885 17.9949 44.2099 18.2026 -142.271 -1539.71 -66.6103 -534.027 -22.4913 -69.3001 -23.5925 -192.031 -998.18 -1863.88 -0.355141 0.346834 -1.16713 -1.55999 -1.18792 1.16338 -6.26022 -0.318776 -2.18376 -0.336808 -1.38274 14.9214 0.18202 4.74927 0.101769 2.87365 44.5202 -3.08556 14.6516 -2.35468 7.90353 -55.7947 -3.48438 -19.7096 -3.60166 -12.5133 86.7787 0.517651 28.4503 0.295581 17.2854 -82.602 -2.86722 -28.4136 -1.02752 -3.06429 -1.02038 -10.031 483.846 3.9923 156.494 1.32244 2.40504 1.31643 48.9324 -1275.32 56.3493 -422.248 17.5004 42.9964 17.7027 -138.784 -1495.32 -64.7915 -518.665 -21.8773 -67.4055 -22.9485 -186.529 -968.338 -1796.39 -0.0215377 -0.0363282 -0.0470914 0.395114 0.0115971 -0.370283 -0.378391 -0.040869 -0.121035 -0.0144568 -0.0670486 -1.62125 -0.222133 -0.508947 -0.132236 -0.284926 1.86038 0.332908 0.516442 -0.227038 0.179691 14.8493 -0.852569 5.1775 -0.911112 3.22152 -1.01 1.59057 -0.743282 1.04201 -0.699287 -4.90427 -0.352737 -1.59514 -0.125218 -0.127768 -0.120901 -0.499898 -52.9508 -4.79081 -16.9859 -1.69369 -2.85947 -1.62811 -5.19327 -56.1247 -6.83679 -16.6636 -2.52594 4.50194 -2.48014 -4.33803 419.386 -14.2174 144.241 -5.70043 -15.6311 -5.46106 51.147 -56.2725 -298.556 -0.0230493 -0.0406178 -0.0407753 0.379449 0.0202454 -0.362773 -0.385942 -0.0397557 -0.123739 -0.0140956 -0.0688614 -1.69014 -0.216007 -0.532867 -0.128636 -0.299932 1.70694 0.323186 0.467854 -0.221296 0.153907 14.3476 -0.829951 5.00381 -0.886666 3.11397 -1.30844 1.54601 -0.831724 1.01235 -0.745666 -4.92267 -0.343126 -1.60275 -0.121801 -0.124564 -0.117608 -0.503579 -53.9291 -4.65868 -17.3323 -1.64698 -2.78163 -1.58322 -5.32298 -52.4978 -6.63724 -15.5049 -2.45233 4.38837 -2.40798 -3.98129 406.038 -13.8428 139.666 -5.54874 -15.2134 -5.31612 49.5353 -56.0331 -298.612 0.0920054 0.13012 0.47382 -0.993237 -0.26301 0.224167 1.61097 -0.0156702 0.484438 -0.021948 0.293795 5.50623 0.143833 1.76097 0.0437682 1.06379 -20.1225 -0.770865 -6.81709 -0.589282 -3.99771 -38.9835 1.82297 -11.9549 0.345409 -7.50742 18.1241 0.85049 7.32859 -0.788355 4.42988 21.0465 -0.106192 6.57847 -0.026169 -0.151132 -0.054601 1.9023 173.228 3.07216 56.2392 0.920851 0.975822 0.948382 17.7994 642.511 18.0508 216.672 5.77611 14.4894 5.79927 73.738 -1148.79 23.613 -365.601 7.1688 -2.38561 8.12137 -108.871 244.098 1123.51 0.0922432 0.133241 0.453647 -0.959054 -0.266689 0.221793 1.59031 -0.0151276 0.479089 -0.0211962 0.290594 5.49331 0.139972 1.75887 0.0426925 1.06243 -19.4118 -0.74816 -6.57701 -0.57145 -3.85602 -37.7666 1.77592 -11.5774 0.338739 -7.27082 17.9931 0.826959 7.24979 -0.765735 4.38226 20.6695 -0.102316 6.46563 -0.0251146 -0.145708 -0.0527369 1.87321 171.327 2.98959 55.6503 0.896206 0.951625 0.922964 17.6314 621.382 17.5215 209.556 5.60648 14.0553 5.6292 71.3221 -1114.16 23.0303 -354.522 6.9983 -2.25979 7.9228 -105.528 239.107 1102.71 -0.0121168 -0.0103374 -0.0910231 0.170798 -0.0535283 0.0358774 -0.218271 -0.0039069 -0.100102 -0.111742 -0.0535882 -0.461075 0.00793672 -0.251711 -0.480154 -0.174322 3.41667 0.0812552 1.03205 0.370319 0.54054 6.49024 1.79153 2.07549 0.955244 1.06925 3.70925 -1.44055 0.890905 -1.48106 0.530035 -2.92264 -0.0359677 -1.21892 0.00213531 -0.998097 0.00570479 -0.567135 -15.039 0.169979 -7.12198 0.0570487 -10.3226 0.0346838 -3.76743 -96.4308 -1.6162 -30.2297 -0.70001 -7.15007 -0.905841 -8.8242 185.222 34.8773 60.1619 11.166 18.814 11.4718 18.9307 -34.7087 -138.48 -0.0124254 -0.0116073 -0.0871411 0.164695 -0.0495079 0.0341641 -0.217955 -0.0038061 -0.09925 -0.108681 -0.053267 -0.481745 0.00771386 -0.255912 -0.466927 -0.176216 3.29646 0.0789394 0.994855 0.359938 0.520238 6.28448 1.74165 2.0093 0.928557 1.03433 3.51759 -1.40084 0.836465 -1.44036 0.497405 -2.89264 -0.0350373 -1.20225 0.00205399 -0.970751 0.00552595 -0.557185 -15.341 0.165206 -7.1648 0.0554464 -10.0382 0.0337 -3.74347 -93.2794 -1.57021 -29.2307 -0.680198 -6.9497 -0.880347 -8.52483 179.599 33.9064 58.3306 10.855 18.2885 11.1524 18.3508 -34.2005 -137.289 -0.0797852 -0.101492 -0.44906 0.733005 -0.260954 0.237881 -1.42718 0.0815292 -0.519399 0.0518018 -0.319247 -4.33366 -0.13713 -1.48494 -0.153516 -1.05863 18.4056 0.442915 6.60046 0.223445 3.89272 28.0414 -4.0488 10.0021 -2.66899 6.21319 17.0975 1.17912 6.10777 0.920682 3.71127 -19.0201 0.689671 -6.74426 0.270589 0.410603 0.219436 -2.51962 -137.081 -2.90125 -46.5826 -0.974375 -3.26846 -0.977411 -16.1397 -567.348 -10.3011 -198.946 -3.53303 -5.93168 -3.53977 -72.9583 805.815 -68.7484 282.748 -24.337 -44.3153 -23.0869 104.684 -224.945 -973.058 -0.0807165 -0.106116 -0.429322 0.705902 -0.241972 0.227176 -1.41547 0.0791302 -0.514361 0.0501573 -0.316114 -4.36947 -0.133422 -1.4959 -0.149435 -1.06066 17.7456 0.429703 6.36737 0.216194 3.75418 27.1343 -3.94098 9.68084 -2.5984 6.0139 16.2344 1.14385 5.80813 0.893291 3.52987 -18.7396 0.669322 -6.64024 0.262658 0.397372 0.212901 -2.47788 -136.551 -2.82279 -46.3842 -0.948001 -3.18151 -0.950963 -16.0586 -548.543 -9.99632 -192.401 -3.42887 -5.74553 -3.43525 -70.5899 780.996 -66.927 274.068 -23.6935 -43.1517 -22.4773 101.492 -220.896 -958.328 0.0199302 0.0346697 0.0309967 -0.338026 0.0358886 0.326401 0.349718 0.0755207 0.103651 0.0572637 0.055606 1.48371 -0.0917556 0.472456 -0.0862093 0.277955 -1.31388 -1.14008 -0.479225 -1.13387 -0.265391 -12.9011 -1.04357 -4.18838 -0.546603 -2.71757 -2.30207 0.0145673 -1.1212 -0.291268 -0.839638 4.5437 0.657434 1.4086 0.244589 0.502359 0.238902 0.398166 46.7801 -1.89733 15.1402 -0.620048 -1.78034 -0.620397 4.7318 42.6631 25.0571 15.1551 8.57577 24.9091 7.93676 5.70084 -369.913 -23.8228 -121.649 -9.01986 -13.0985 -7.83182 -39.4358 52.3088 264.647 0.0208946 0.0373824 0.0262718 -0.325244 0.0289832 0.319523 0.353061 0.0734824 0.10517 0.0557511 0.0567346 1.51906 -0.0891318 0.484889 -0.0837329 0.285591 -1.19279 -1.10771 -0.437526 -1.10175 -0.240798 -12.4775 -1.01251 -4.05005 -0.530007 -2.62844 -2.04032 0.0144101 -1.02391 -0.282849 -0.776494 4.5298 0.639684 1.40731 0.237987 0.489076 0.232458 0.399982 47.0751 -1.84306 15.2519 -0.602324 -1.72918 -0.602649 4.77832 39.626 24.3457 14.1126 8.33259 24.2035 7.71145 5.3325 -358.384 -23.1212 -117.847 -8.75414 -12.7075 -7.59984 -38.1961 51.8219 262.96 0.160356 0.138061 1.04563 -0.325422 -0.695998 -0.399059 2.65142 -0.00901065 0.902845 -0.0244075 0.542426 5.93656 0.0240234 2.03578 -0.0949323 1.21866 -46.2697 -0.950489 -15.407 -0.481572 -9.23771 -11.7432 -1.17166 -4.00607 -1.39305 -2.43416 48.9346 -3.08929 16.8056 -1.17901 10.1092 32.8704 -0.0717904 11.1181 -0.0297716 -0.17291 -0.0258975 3.81809 191.281 0.524128 64.9896 0.158611 -1.96573 0.166906 22.5035 1535.78 22.3196 511.758 7.15128 12.5461 7.19073 170.456 -317.922 -22.6533 -107.719 -7.07029 -26.6509 -6.91049 -37.08 362.199 1628.25 0.156219 0.134986 1.01607 -0.315844 -0.678016 -0.387646 2.58069 -0.00876184 0.878745 -0.023729 0.527947 5.78866 0.0233636 1.98491 -0.0922991 1.18822 -44.9783 -0.924261 -14.977 -0.468243 -8.97987 -11.4086 -1.13923 -3.892 -1.35452 -2.36486 47.6283 -3.00412 16.3566 -1.14639 9.83916 31.984 -0.0698079 10.8182 -0.0289498 -0.168096 -0.0251823 3.71503 186.347 0.509732 63.3111 0.154256 -1.91119 0.162322 21.9209 1493.1 21.7037 497.536 6.95395 12.1991 6.99232 165.719 -308.964 -22.0264 -104.685 -6.87454 -25.9138 -6.71917 -36.0361 352.378 1584.46 -0.616003 1.58157 0.682658 -2.48807 -4.09358 -0.866157 -11.0671 -0.899807 -4.11177 -0.882154 -2.65762 67.3433 -0.998163 22.3777 -0.414981 13.5547 -25.711 -6.39842 -7.02182 -3.65554 -3.58467 -94.9305 -15.0461 -30.3724 -13.5068 -21.053 280.421 -1.44347 95.1006 -0.479259 57.5925 -149.543 -8.25957 -53.7998 -2.78216 -8.18698 -2.9369 -20.6099 2145.11 -20.602 713.708 -6.9526 -8.12557 -6.88026 237.048 730.149 123.089 215.077 38.9693 71.1288 40.4246 53.9756 -2720.5 -303.428 -885.773 -114.234 -269.73 -110.374 -280.144 -1797.42 523.273 -0.588789 1.56195 0.642322 -2.39777 -4.01932 -0.830523 -10.6696 -0.874714 -3.96733 -0.857388 -2.5655 65.9945 -0.970217 21.9302 -0.40305 13.2828 -24.5935 -6.21912 -6.69019 -3.55174 -3.39992 -91.8971 -14.6237 -29.3948 -13.1289 -20.3863 274.006 -1.40346 92.9176 -0.464022 56.2683 -144.585 -8.02928 -52.0359 -2.7046 -7.95724 -2.85504 -19.9465 2096.72 -20.025 697.618 -6.75784 -7.89117 -6.68751 231.71 702.254 119.641 206.525 37.8764 69.1106 39.2916 51.5909 -2637.52 -294.918 -858.665 -111.033 -262.187 -107.281 -271.506 -1740.32 550.289 -0.576924 1.04927 -0.186162 -1.18418 -1.56998 -1.09419 -10.125 -0.77395 -3.65241 -0.814929 -2.44306 44.1237 0.0654165 13.8629 0.286253 8.10406 7.57286 -0.557149 2.63981 -0.250245 1.61194 -48.6539 -6.88744 -19.6254 -5.14408 -14.1146 102.377 -1.55854 29.9736 -0.716693 16.2672 -133.263 -7.02935 -46.9171 -2.62174 -7.50838 -2.65074 -17.3239 1391.71 1.37813 446.614 0.435299 6.45815 0.457937 137.576 -231.13 10.7506 -79.4606 3.64223 4.48821 3.73966 -28.1494 -1499.18 -149.757 -572.202 -64.5568 -112.539 -60.441 -241.765 -1559.07 -1080.43 -0.560804 1.01919 -0.180483 -1.15114 -1.52495 -1.06348 -9.8405 -0.75209 -3.54974 -0.791915 -2.37435 42.8679 0.0635681 13.4682 0.278156 7.87324 7.35035 -0.541472 2.56237 -0.243241 1.56466 -47.2878 -6.69297 -19.0738 -4.99885 -13.7176 99.462 -1.51452 29.1193 -0.696497 15.8031 -129.512 -6.8308 -45.5961 -2.54769 -7.29634 -2.57587 -16.8359 1352.19 1.33919 433.931 0.422999 6.27549 0.444997 133.667 -224.425 10.4481 -77.1574 3.53978 4.36275 3.63443 -27.3346 -1456.99 -145.529 -556.094 -62.7339 -109.361 -58.7343 -234.955 -1515.14 -1050.61 -0.0279531 -0.0196147 -0.244717 -0.201123 0.247306 0.271902 -0.46827 -0.110174 -0.169744 -0.129781 -0.095515 -0.822957 -0.308478 -0.309951 -0.338323 -0.174185 10.377 -0.353644 3.49558 -1.04489 2.24601 -6.87491 -2.6383 -2.69311 -3.96491 -1.57571 -17.7978 4.99313 -6.30902 1.48135 -3.51715 -5.91459 -0.931466 -2.08875 -0.341088 -1.09928 -0.342504 -0.775464 -26.4029 -6.66646 -9.57555 -2.34651 -7.31423 -2.38262 -3.71893 -329.519 7.13921 -110.674 1.79857 21.5138 2.13564 -37.4205 -176.515 -45.7658 -65.8602 -16.7278 -68.4769 -15.3812 -26.5251 -66.4935 -275.456 -0.0263204 -0.0168437 -0.240278 -0.193897 0.23686 0.265853 -0.448191 -0.107183 -0.162674 -0.126251 -0.0914303 -0.752278 -0.300105 -0.285399 -0.329125 -0.159731 10.1421 -0.343917 3.41634 -1.01633 2.19452 -6.65819 -2.56651 -2.60992 -3.85717 -1.52682 -17.1803 4.8579 -6.09286 1.44139 -3.39457 -5.69193 -0.906184 -2.01129 -0.331831 -1.06938 -0.333209 -0.747455 -24.6422 -6.48552 -8.9671 -2.28283 -7.11537 -2.31796 -3.50144 -321.57 6.9427 -108.003 1.7488 20.9256 2.07677 -36.5161 -171.21 -44.5205 -63.9005 -16.2727 -66.6163 -14.9627 -25.7471 -64.1648 -264.543 -42 -0.297228 0.0441832 -1.69312 -1.29145 0.280381 1.56402 -5.2619 -0.150343 -1.80871 0.0376229 -1.20061 1.9592 -0.1026 0.537064 0.146848 0.22257 63.59 -1.64247 20.7891 -0.316759 11.3859 -49.7169 3.6568 -16.9192 0.408303 -10.0264 -20.0724 -0.447884 -5.47719 0.793978 -2.97996 -69.94 -1.3998 -23.8205 -0.494918 0.255033 -0.447978 -8.28961 64.0172 -2.20575 18.8433 -0.795789 3.18929 -0.74725 4.58296 -1790.51 25.304 -590.11 8.57426 -0.0594822 10.6441 -192.42 -1436.24 66.2426 -487.345 21.4525 2.41534 22.9689 -167.746 -826.559 -2296.32 -0.287122 0.0475985 -1.65042 -1.25167 0.264906 1.523 -5.0998 -0.146145 -1.75315 0.0366414 -1.16405 2.00522 -0.0997218 0.555651 0.142877 0.236546 61.9105 -1.59644 20.2406 -0.307256 11.0871 -48.265 3.55656 -16.4253 0.397941 -9.73344 -19.2396 -0.435147 -5.23261 0.772567 -2.84149 -67.86 -1.36073 -23.113 -0.481113 0.248498 -0.435469 -8.04405 64.4121 -2.14386 19.0447 -0.773477 3.10303 -0.72628 4.69762 -1742.51 24.5925 -574.297 8.33301 -0.0721064 10.3459 -187.269 -1395.06 64.4277 -473.376 20.8648 2.36615 22.3395 -162.94 -802.419 -2225.07 0.002042 0.00353415 0.00359842 -0.035726 0.00128729 0.0347127 0.0373907 -0.100798 0.0233693 -0.134605 0.0177085 0.154011 -0.0316157 0.0260259 -0.107127 -0.0235222 -0.139226 1.26362 -0.0855115 1.38725 -0.117562 -1.3541 1.1233 -0.769396 0.137008 -0.495229 -0.0725031 2.99623 0.293022 1.68325 0.310607 0.504328 -0.897552 0.265807 -0.312546 -1.1985 -0.317809 0.157225 4.91183 -0.662727 1.10666 -0.277316 -2.24908 -0.286029 0.00479512 4.13492 -25.3085 2.16273 -8.57207 -27.7876 -8.27876 1.24564 -38.5778 21.0319 -18.9592 7.51657 2.36302 6.87886 -10.671 6.01995 29.1809 0.00220398 0.00395148 0.00300714 -0.0342689 0.00042699 0.0340247 0.0383024 -0.0979919 0.0233763 -0.130857 0.0176152 0.160568 -0.0307286 0.0289215 -0.104144 -0.0206922 -0.125515 1.22867 -0.0798509 1.34886 -0.11229 -1.30768 1.09238 -0.745065 0.133376 -0.479641 -0.0427685 2.91322 0.294159 1.63663 0.307567 0.50771 -0.872567 0.264274 -0.303846 -1.16513 -0.308961 0.154843 5.00313 -0.644131 1.15198 -0.269552 -2.18644 -0.278025 0.0301083 3.82288 -24.6086 2.03684 -8.335 -27.0187 -8.04981 1.18905 -37.3393 20.4529 -18.3765 7.30964 2.30066 6.6896 -10.3556 6.00781 29.2319 -0.300339 0.103654 -1.50326 -1.32481 -0.378807 1.54415 -5.4479 -0.129611 -1.75208 -0.12122 -1.0513 4.5021 -0.00363701 1.58402 0.0391499 1.09934 53.2842 -1.18747 18.0679 -0.781967 9.86271 -50.8922 0.362877 -15.9632 -0.402245 -9.18923 27.4186 -0.320833 9.30617 -0.105576 5.63457 -74.1621 -1.29024 -24.1495 -0.376407 -1.18932 -0.40807 -7.66454 146.024 -0.0628497 50.4819 -0.0298669 0.871284 -0.0190839 18.0458 -1416.18 12.8254 -477.863 7.50778 8.74088 5.55184 -163.101 -1466.7 1.82903 -470.189 1.10123 -13.4646 1.01682 -144.523 -897.534 -2162.86 -0.291025 0.103484 -1.46443 -1.28629 -0.372916 1.50319 -5.2891 -0.126028 -1.70088 -0.117876 -1.02056 4.43661 -0.00351944 1.55992 0.0381128 1.08085 51.869 -1.1544 17.5878 -0.760211 9.60159 -49.458 0.353454 -15.5124 -0.390735 -8.92932 26.8308 -0.311611 9.1058 -0.10239 5.51304 -72.0464 -1.25461 -23.4598 -0.365999 -1.15654 -0.396794 -7.44512 143.277 -0.0607392 49.5171 -0.0289233 0.848182 -0.0184296 17.6911 -1378.22 12.4635 -465.053 7.29881 8.49496 5.39632 -158.727 -1425.81 1.78832 -457.067 1.07437 -13.0869 0.992199 -140.481 -872.207 -2099.12 -0.000807287 -0.00208289 0.00920115 0.0226492 -0.17175 0.0768311 -0.014296 -0.00933661 -0.00283323 -0.0391325 -0.00547169 -0.0948729 -0.0305546 -0.023078 -0.198629 -0.0315293 -0.404868 0.155925 -0.207889 0.322647 -0.0972127 0.817561 -0.45357 0.287277 -0.0515828 0.178535 11.7941 -1.23664 2.61939 -1.03894 1.28138 -0.182455 -0.0779941 -0.0447157 -0.0239837 -0.326949 -0.0258908 -0.00431718 -3.11475 -0.65646 -0.855074 -0.212928 -4.26797 -0.231041 -0.16439 13.2394 -3.37352 6.00089 -1.22714 -6.98774 -1.22778 3.03921 22.2027 -8.17017 7.6935 -3.46504 -0.883763 -3.32372 2.78064 -2.05024 -13.5867 -0.000977421 -0.0025204 0.00944745 0.0216067 -0.166221 0.0744404 -0.0155082 -0.00907999 -0.00329136 -0.0380583 -0.00564442 -0.102888 -0.0297133 -0.0259894 -0.193164 -0.0327938 -0.404555 0.151599 -0.205785 0.313713 -0.0967239 0.787437 -0.441117 0.276803 -0.0502132 0.172049 11.4416 -1.20256 2.53802 -1.01033 1.24052 -0.190838 -0.0758504 -0.0479602 -0.0233247 -0.317974 -0.025179 -0.00569495 -3.25722 -0.638385 -0.907702 -0.207065 -4.15055 -0.224679 -0.185317 13.1098 -3.27993 5.91416 -1.1931 -6.79427 -1.19374 2.98182 21.4529 -7.94586 7.43506 -3.36984 -0.860351 -3.23239 2.68822 -2.1057 -13.9532 0.167575 0.025265 0.962233 0.418915 0.577961 -1.18972 2.84728 -0.0473664 1.00917 0.00228152 0.562052 1.06558 0.0207463 0.356684 -0.0825822 0.0277839 -40.0667 -2.09671 -12.6402 -0.766852 -7.13559 15.1066 0.545466 4.8784 0.255095 2.94486 -40.981 -0.58693 -13.1738 -0.472245 -8.33361 36.3158 -0.397726 12.6229 -0.138097 0.0442188 -0.127827 4.56139 34.2118 0.448459 11.4397 0.160578 -1.77216 0.159023 3.89432 1250.79 45.574 402.867 14.8383 18.2648 14.6462 125.312 408.88 11.8965 133.582 1.96032 6.06779 2.91909 42.7187 411.816 1399.83 0.162101 0.022354 0.937959 0.405559 0.565735 -1.15825 2.76168 -0.0460694 0.978988 0.00220362 0.545124 0.988498 0.0201725 0.330935 -0.0803534 0.0174288 -39.0113 -2.03936 -12.3082 -0.746048 -6.94876 14.6584 0.529989 4.73329 0.247733 2.85727 -39.9849 -0.571249 -12.8552 -0.459696 -8.1308 35.2556 -0.386836 12.2553 -0.134316 0.0428751 -0.124327 4.42911 32.2411 0.436056 10.7815 0.156138 -1.72434 0.154625 3.67247 1217.38 44.3273 392.119 14.4324 17.7686 14.2456 121.977 397.051 11.5608 129.713 1.90333 5.89473 2.83588 41.4783 399.973 1357.94 -0.0218958 -0.0187539 -0.168987 0.341584 -0.103715 0.0543688 -0.395441 -0.0438996 -0.149779 0.0139632 -0.0556207 -0.845273 -0.107152 -0.324746 0.157883 -0.136061 6.28873 0.141011 2.04982 -0.19651 0.997468 12.84 -0.633547 4.4636 -0.104638 2.48614 7.32996 -0.000997114 2.48842 0.447554 1.52955 -5.30032 -0.396345 -1.9293 -0.150114 0.11818 -0.149184 -0.75575 -27.7401 -2.3152 -10.1783 -0.806127 3.39849 -0.812454 -4.03776 -176.028 -3.28256 -57.9292 -0.656165 3.17521 -0.955202 -18.8338 362.505 -10.8904 124.383 -3.98817 -0.507182 -3.68691 43.8717 -62.9858 -253.655 -0.0226587 -0.0215495 -0.161475 0.329308 -0.0953676 0.0513292 -0.396705 -0.0427348 -0.149726 0.0135391 -0.0565556 -0.893466 -0.104237 -0.339662 0.153491 -0.146678 6.06234 0.136543 1.97552 -0.191566 0.959044 12.4327 -0.61661 4.32277 -0.102423 2.40684 6.93163 -0.00106284 2.35426 0.434982 1.4479 -5.26251 -0.385823 -1.91241 -0.146114 0.114573 -0.14521 -0.747136 -28.5184 -2.25221 -10.4129 -0.78419 3.30395 -0.79034 -4.09868 -170.189 -3.18128 -56.0015 -0.63462 3.09647 -0.925268 -18.2029 351.519 -10.6001 120.622 -3.88152 -0.505688 -3.58856 42.5515 -62.2137 -252.329 0.358498 -0.33504 1.15188 1.55417 1.23261 -1.17997 6.28353 0.291472 2.08274 0.316597 1.2706 -14.6273 -0.220887 -5.15093 -0.151344 -3.29428 -44.1061 2.33749 -14.1144 2.08738 -7.47751 55.4394 2.65091 19.3857 3.11975 12.3837 -90.6766 -3.00105 -30.0066 -1.90677 -18.5002 82.7524 2.62714 27.5076 0.912067 2.88646 0.928381 9.0894 -476.639 -4.83436 -164.92 -1.67709 -3.47836 -1.62324 -59.0696 1265.06 -42.0685 411.198 -12.8835 -37.8994 -12.7948 130.299 1484.48 49.8836 511.38 17.541 58.7714 18.1829 181.76 969.181 1813.29 0.344882 -0.335581 1.12915 1.50412 1.21548 -1.15292 6.07896 0.283491 2.01483 0.307888 1.22923 -14.4394 -0.214963 -5.08094 -0.147502 -3.24686 -43.0729 2.27315 -13.7862 2.03005 -7.30824 53.7954 2.57834 18.813 3.03432 12.0196 -88.8159 -2.92322 -29.3924 -1.85762 -18.1186 80.2085 2.55522 26.6614 0.887106 2.8071 0.90298 8.80931 -468.24 -4.70468 -161.959 -1.63209 -3.38971 -1.57969 -57.973 1233.88 -40.9093 401.093 -12.5279 -36.8577 -12.4417 127.117 1441.72 48.5187 496.677 17.0614 57.163 17.6857 176.551 940.269 1748.04 -0.00324267 -0.00865505 0.0114402 0.0371357 -0.190696 0.0816288 -0.0576393 0.0187501 -0.027195 0.0458922 -0.0203082 -0.385403 -0.0370636 -0.160187 0.0996711 -0.112314 -0.475971 -0.812874 -0.0723877 -1.20423 0.00145531 1.3899 1.41324 0.459199 0.463285 0.278469 13.8474 -0.0509578 4.97964 0.0709424 3.36904 -0.749855 0.160336 -0.31899 0.0459093 0.39276 0.0544237 -0.152997 -12.5786 -0.800138 -4.87842 -0.301141 2.14135 -0.276049 -2.08469 14.6098 16.5223 3.13492 5.84781 24.4742 5.54995 -0.086302 39.2002 26.8083 13.0038 8.75371 8.87531 8.91707 4.27715 -8.61984 -55.9516 -0.00362431 -0.00959877 0.0122392 0.0350618 -0.183372 0.0787223 -0.0600779 0.0182212 -0.0277951 0.0446028 -0.0205648 -0.400155 -0.0360454 -0.164237 0.0968712 -0.114311 -0.485391 -0.790298 -0.0780083 -1.17078 -0.00322755 1.33156 1.37356 0.439848 0.450147 0.266749 13.3882 -0.0495787 4.81635 0.0688303 3.26034 -0.763622 0.155813 -0.321738 0.0446119 0.381725 0.052888 -0.152668 -12.7764 -0.778156 -4.92565 -0.292859 2.08119 -0.268464 -2.0879 14.663 16.0634 3.20256 5.68541 23.7943 5.39582 -0.0312099 37.7381 26.0557 12.5178 8.50792 8.62369 8.66671 4.11647 -8.67668 -56.2645 -0.10361 -0.14218 -0.606956 1.02895 1.14739 -0.524567 -1.81072 0.0282349 -0.625083 0.0535592 -0.40105 -5.99911 -0.247081 -2.28392 -0.0167688 -1.46193 25.8088 0.234112 8.84995 0.115921 5.39175 40.3971 -3.5828 12.7016 -1.13325 8.31526 -78.396 -2.08163 -26.0204 0.228751 -15.2556 -23.6413 0.211696 -8.08918 0.0811889 0.420931 0.0929777 -2.80293 -188.554 -5.2342 -68.8422 -1.76527 -0.417334 -1.76954 -26.9224 -824.421 -7.07178 -280.285 -2.93818 -4.9491 -1.96967 -96.9842 1190.56 -57.758 385.055 -18.6191 -12.765 -20.6514 118.322 -274.106 -1247 -0.103097 -0.143941 -0.584097 0.994731 1.12463 -0.513191 -1.78076 0.0273561 -0.614554 0.0519429 -0.394086 -5.95104 -0.240303 -2.26004 -0.0164265 -1.44511 24.9611 0.226608 8.56037 0.111546 5.21551 39.1596 -3.48586 12.3097 -1.10406 8.06001 -76.5202 -2.02358 -25.399 0.221885 -14.8932 -23.1596 0.205002 -7.92325 0.0786423 0.408132 0.0900895 -2.74497 -185.778 -5.09057 -67.7513 -1.71681 -0.408305 -1.72095 -26.4489 -798.671 -6.85353 -271.546 -2.84922 -4.78645 -1.90801 -93.9703 1155.13 -56.2073 373.558 -18.1233 -12.4576 -20.0976 114.759 -267.997 -1221.13 0.0580814 0.0377349 0.508309 0.431612 -0.488067 -0.575465 1.0276 -0.247229 0.33364 0.0564016 0.177311 1.59336 -0.0980136 0.498324 0.405536 0.257072 -19.1742 -2.45184 -6.68829 0.0157646 -4.57141 16.4128 7.31691 5.4348 4.93888 2.8933 34.1582 6.80844 11.095 7.22187 6.30696 13.6777 -2.19142 4.48799 -0.75777 0.524461 -0.726912 1.4487 51.0427 -2.10381 16.3208 -0.752092 8.73798 -0.582155 4.98306 542.058 46.6734 186.837 16.4497 0.68073 15.7882 66.5654 468.509 141.25 155.723 48.2727 95.6175 48.1674 51.3761 161.95 597.848 0.0554167 0.0341331 0.496494 0.417407 -0.470392 -0.560735 0.989774 -0.240403 0.32126 0.0547936 0.170498 1.49433 -0.0953083 0.466188 0.394233 0.238921 -18.6862 -2.38414 -6.51752 0.0151001 -4.45378 15.9157 7.114 5.27003 4.80184 2.80449 33.067 6.61991 10.7391 7.0217 6.10298 13.2158 -2.13092 4.33586 -0.736848 0.509528 -0.706841 1.39921 48.4505 -2.04574 15.4751 -0.731331 8.49446 -0.566094 4.7133 527.862 45.3847 181.938 15.9955 0.666208 15.3522 64.8153 454.729 137.333 151.14 46.9341 92.9645 46.8317 49.8625 156.728 576.973 -0.121445 -0.149025 -0.786333 0.899701 1.33491 -0.373291 -2.1665 0.0367145 -0.698537 0.0149603 -0.374382 -6.33452 -0.239291 -2.17415 -0.133758 -1.28524 32.2786 0.436132 11.4147 0.28697 6.86336 34.4265 -0.345709 10.8809 0.027588 6.64685 -88.6904 4.2679 -29.2286 2.39308 -17.4322 -28.8472 0.276208 -9.43297 0.153341 0.0596147 0.111047 -3.05386 -200.076 -5.05486 -68.0668 -1.60589 -2.87742 -1.68992 -23.5748 -995.49 -11.0591 -345.762 -3.13653 -8.24765 -3.95003 -124.818 989.379 4.27461 320.34 -3.59711 8.94891 0.904643 100.782 -341.016 -1455.43 -0.121552 -0.153111 -0.756489 0.867268 1.31092 -0.367498 -2.13722 0.035542 -0.689517 0.0143141 -0.37032 -6.33123 -0.232763 -2.17147 -0.130242 -1.28427 31.2186 0.423008 11.043 0.277848 6.63933 33.3289 -0.340903 10.5307 0.023141 6.4327 -86.6642 4.14681 -28.5632 2.32471 -17.0362 -28.3203 0.26718 -9.26316 0.148612 0.0559112 0.107466 -3.00025 -198.143 -4.91695 -67.3876 -1.56209 -2.80167 -1.6438 -23.3261 -964.502 -10.7313 -335.042 -3.04269 -7.99507 -3.83347 -120.977 959.214 4.06478 310.53 -3.5312 8.63044 0.846557 97.6668 -333.98 -1428.62 0.00314333 0.00546419 0.00563556 -0.0544396 -9.86402e-05 0.0530594 0.055134 -0.0651116 0.00288714 -0.0934076 0.00254943 0.233716 0.0715524 0.0766704 -0.144511 0.028982 -0.240058 0.654884 -0.0383139 0.811523 -0.0409241 -2.07796 1.52029 -0.38 0.621466 -0.325264 0.0220724 -2.014 -0.0110459 0.0344931 -0.0334815 0.716232 -0.559265 0.106239 -0.209667 -0.80249 -0.221517 -0.054862 7.36755 1.49327 2.43133 0.467428 -3.00872 0.475902 0.79326 7.80822 -14.3129 1.69569 -4.12648 -17.7432 -3.95486 -0.098331 -59.5834 28.4639 -13.958 11.534 11.4641 10.1281 -0.612995 8.245 41.6983 0.00329029 0.00587966 0.00488269 -0.0524037 -0.00100745 0.0519231 0.0556176 -0.0632901 0.0034863 -0.0907959 0.00289143 0.239038 0.0695723 0.0784846 -0.140478 0.0305476 -0.220333 0.636761 -0.0328704 0.789029 -0.0371298 -2.01017 1.4783 -0.366064 0.604387 -0.314129 0.0519669 -1.95792 -0.000538896 0.0335817 -0.0264106 0.71367 -0.543619 0.109131 -0.203801 -0.780052 -0.215321 -0.0513453 7.40896 1.45195 2.44593 0.454494 -2.92475 0.462734 0.798686 7.30545 -13.9168 1.55271 -4.01236 -17.2514 -3.8455 -0.127958 -57.7348 27.6779 -13.5053 11.2154 11.1492 9.84847 -0.573975 8.16506 41.4141 0.102548 0.0878974 0.650274 -0.301289 0.309698 -0.651105 1.69686 -0.022672 0.615561 -0.0382918 0.400618 3.78814 0.0356621 1.41817 -0.112013 0.98591 -28.7658 -0.936566 -9.67068 -0.418044 -5.81822 -10.8678 1.97299 -3.79685 1.362 -2.17158 -21.7284 -1.62801 -6.22851 -1.04547 -3.52482 21.0416 -0.185643 7.42912 -0.0646294 -0.297994 -0.0615637 2.75311 122.149 0.771024 44.0586 0.262424 -2.35863 0.256814 16.9113 954.691 21.5248 320.164 7.03423 10.4252 7.11568 108.036 -294.184 34.225 -101.29 9.94695 23.1947 10.7659 -35.7851 231.886 1041.87 0.100205 0.0867288 0.631067 -0.291934 0.299115 -0.632447 1.65409 -0.0220464 0.599932 -0.0372264 0.390382 3.71067 0.0346831 1.38807 -0.108896 0.96414 -27.9447 -0.910692 -9.39471 -0.406422 -5.65219 -10.5494 1.9189 -3.68589 1.32474 -2.1079 -21.0577 -1.58305 -6.03282 -1.01644 -3.41318 20.4949 -0.180521 7.23544 -0.0628461 -0.289698 -0.0598647 2.68093 119.362 0.749857 43.0374 0.255219 -2.29299 0.249764 16.5097 927.756 20.9302 311.133 6.83991 10.1357 6.91912 104.989 -285.736 33.287 -98.385 9.67456 22.5606 10.4709 -34.7608 225.77 1015.01 0.31951 -1.2273 -1.3762 2.81154 5.06228 -0.251239 5.71093 0.578453 1.90936 0.698716 1.17948 -52.3543 0.499216 -17.4317 0.158515 -10.1654 52.0116 3.29603 15.1546 2.94606 6.88691 107.269 16.5681 34.6629 10.9829 22.7954 -346.72 1.69192 -112.963 4.11397 -66.816 77.0349 5.29132 25.8012 1.98123 6.42069 1.92997 8.65994 -1668.67 10.1456 -555.929 3.36715 2.83574 3.36513 -185.108 -1478.76 -65.873 -453.699 -20.3561 -59.4482 -20.4853 -126.744 3074.05 334.575 1007.44 122.928 222.967 120.873 321.879 925.114 -1715.8 0.29897 -1.22099 -1.31355 2.70912 4.967 -0.257772 5.44759 0.562188 1.82113 0.678949 1.12537 -51.4942 0.484978 -17.1457 0.15359 -10.0021 50.1081 3.20193 14.5782 2.86141 6.59838 103.834 16.1027 33.5464 10.6738 22.0679 -338.671 1.64503 -110.352 3.99814 -65.2764 73.9553 5.14258 24.7686 1.92566 6.23913 1.87577 8.31228 -1635.02 9.85585 -544.724 3.2709 2.74581 3.26894 -181.38 -1429.06 -63.9956 -438.176 -19.7743 -57.7441 -19.8998 -122.219 2980.14 325.185 976.584 119.48 216.699 117.483 311.955 890.981 -1716.03 0.483302 -0.874348 0.140271 0.963251 1.54787 0.814532 8.48304 0.578188 3.03189 0.663538 2.00935 -36.7616 -0.0423134 -11.7648 -0.293917 -6.97962 -5.69981 -0.217344 -1.48798 0.39232 -0.637902 39.5828 5.52505 16.1816 4.24015 11.3817 -100.921 0.979577 -30.8045 -0.338948 -17.2616 111.657 5.27303 39.0627 1.9483 6.12203 2.01601 14.3053 -1159.43 -0.891889 -376.594 -0.275382 -6.54603 -0.295034 -118.964 173.899 4.86528 49.6325 1.62346 -7.52961 1.9686 10.8553 1219.73 120.229 469.962 50.9132 92.6904 47.4465 200.612 1306.32 921.609 0.470043 -0.848691 0.135386 0.936963 1.50266 0.79196 8.24683 0.56187 2.94739 0.644818 1.95328 -35.7029 -0.0411177 -11.4257 -0.285593 -6.77838 -5.52002 -0.21106 -1.43967 0.381382 -0.616064 38.4835 5.36925 15.7308 4.12061 11.0641 -98.0217 0.951946 -29.9178 -0.32925 -16.764 108.532 5.1242 37.9692 1.8933 5.94929 1.9591 13.9046 -1126.25 -0.866685 -365.812 -0.2676 -6.36067 -0.286696 -115.555 168.604 4.72489 48.1027 1.57657 -7.31985 1.912 10.5059 1185.66 116.839 456.815 49.4771 90.0767 46.1082 194.989 1269.68 897.108 -0.00803692 -0.00715738 -0.0596034 0.119473 -0.0333895 0.0196725 -0.137304 0.0307804 -0.0521029 0.0874871 -0.02618 -0.319673 -0.031185 -0.138049 0.159807 -0.0709008 2.51169 -0.27795 0.877937 -0.826745 0.545227 4.08649 -1.69466 1.51473 -1.00055 0.888794 2.38303 -0.708394 0.763849 -0.0255293 0.534927 -1.74561 0.259498 -0.635935 0.0849472 0.737594 0.0951249 -0.248463 -10.4716 -0.674674 -4.17283 -0.19839 3.45011 -0.205322 -1.85135 -79.5923 5.79754 -27.4065 1.95061 17.347 1.91875 -9.72639 104.944 -28.6881 37.6808 -9.92929 -16.8061 -9.65276 14.3178 -19.6888 -87.6105 -0.00819137 -0.00791588 -0.0570555 0.11548 -0.0308921 0.0185785 -0.136726 0.0299443 -0.0517416 0.0851106 -0.026107 -0.331587 -0.0303456 -0.141178 0.155463 -0.0731193 2.4239 -0.27048 0.847559 -0.804447 0.526464 3.96281 -1.64886 1.46934 -0.973559 0.862075 2.26093 -0.689231 0.72393 -0.024917 0.508833 -1.72484 0.252449 -0.627573 0.0826394 0.717558 0.092541 -0.244704 -10.6323 -0.656513 -4.20817 -0.193055 3.35633 -0.1998 -1.85082 -77.0181 5.64173 -26.5245 1.89819 16.8792 1.86718 -9.41621 101.878 -27.9129 36.5853 -9.66097 -16.3528 -9.39189 13.9047 -19.3793 -86.7031 -43 -0.197456 0.0117157 -1.04285 -0.649434 -0.688545 1.27186 -3.50207 -0.0167709 -1.21977 -0.0836268 -0.772982 0.501374 -0.0276605 -0.00981847 -0.24522 -0.0491045 39.1401 0.343482 12.5514 0.150991 6.84072 -25.0252 0.571545 -9.29489 -0.55873 -5.72738 49.627 0.0515346 16.1923 -0.436055 9.64022 -46.5775 -0.193267 -16.0051 -0.0798153 -0.793799 -0.0489058 -5.66796 16.1918 -0.594884 1.57816 -0.263347 -5.29163 -0.270569 -2.06405 -1101.82 -9.84237 -358.544 -3.36694 -6.52688 -1.92575 -113.728 -723.168 8.89304 -260.383 3.30818 -13.5095 3.39551 -99.7468 -550.628 -1594.43 -0.192181 0.0109654 -1.01369 -0.63189 -0.668828 1.23656 -3.40697 -0.0163125 -1.18663 -0.0813239 -0.751962 0.478315 -0.0269013 -0.012625 -0.23846 -0.0496025 38.0528 0.333938 12.2027 0.146754 6.65049 -24.3418 0.555706 -9.04082 -0.543392 -5.5708 48.2315 0.0500776 15.7368 -0.424066 9.36896 -45.3057 -0.187973 -15.568 -0.0776256 -0.771936 -0.0475693 -5.51307 15.5458 -0.578557 1.46814 -0.256111 -5.14574 -0.263133 -2.0293 -1071.28 -9.5695 -348.605 -3.27359 -6.34542 -1.87219 -110.574 -703.349 8.64635 -253.244 3.21646 -13.1382 3.30136 -97.0099 -535.553 -1551.15 -0.0164755 -0.0285346 -0.0261442 0.283599 -0.0320048 -0.273832 -0.301687 0.000902244 -0.102126 -0.0294161 -0.059768 -1.24348 -0.26126 -0.4105 -0.328404 -0.233549 1.0075 0.294229 0.288027 0.347486 0.0651498 10.7485 -0.674509 3.75956 -0.636625 2.42882 2.03857 4.37235 0.334914 2.57729 0.08636 -4.06919 0.000695322 -1.37428 0.0107929 -0.272722 0.0199128 -0.469232 -39.6581 -5.50246 -13.1453 -1.86604 -6.9158 -1.87247 -4.32936 -29.8801 -5.99321 -9.00805 -1.97763 -7.04795 -2.30515 -2.36048 306.214 -10.2318 105.851 -5.18928 -10.1835 -3.94064 37.8806 -48.5724 -235.516 -0.0177838 -0.0319046 -0.0214505 0.271968 -0.0244587 -0.268456 -0.309055 0.000793458 -0.104583 -0.0287202 -0.0613225 -1.29643 -0.254097 -0.428325 -0.319395 -0.244656 0.900025 0.285273 0.25348 0.337154 0.0471013 10.3788 -0.657626 3.63113 -0.620319 2.3465 1.75816 4.25034 0.250817 2.5053 0.038953 -4.09659 -7.05831e-05 -1.38332 0.0102338 -0.266228 0.0190902 -0.4722 -40.3955 -5.3516 -13.3945 -1.81487 -6.72608 -1.82112 -4.41476 -27.4577 -5.81102 -8.226 -1.91742 -6.83857 -2.23596 -2.11695 296.36 -9.98275 102.456 -5.05775 -9.92675 -3.84362 36.673 -48.4754 -235.931 -0.268701 0.0865548 -1.31886 -1.11873 -0.637661 1.46446 -4.87632 -0.211746 -1.5759 -0.147474 -0.97786 3.74819 -0.0552471 1.26119 -0.0240378 0.694874 46.7395 -2.54985 16.1445 -1.51618 8.799 -42.9849 0.706701 -13.058 -0.760438 -7.50974 46.0544 -1.75762 15.9293 -1.12479 9.73912 -66.3916 -2.024 -21.6886 -0.638038 -1.41837 -0.648724 -6.93955 121.451 -1.17908 40.746 -0.407015 -0.496611 -0.376459 13.7345 -1242.16 37.9716 -424.385 14.9496 22.3773 13.531 -148.245 -1238.9 9.23431 -388.998 4.45497 -19.4576 4.24078 -113.734 -803.555 -1960.21 -0.260867 0.0853866 -1.28385 -1.08714 -0.622257 1.42502 -4.7387 -0.205947 -1.53137 -0.143434 -0.950256 3.67167 -0.0537313 1.23537 -0.0233679 0.681079 45.4815 -2.47997 15.7098 -1.47462 8.5625 -41.7916 0.687633 -12.6948 -0.739448 -7.30071 44.8697 -1.70945 15.5187 -1.09397 9.48784 -64.5386 -1.96858 -21.083 -0.620566 -1.37952 -0.63096 -6.74558 118.693 -1.14673 39.8195 -0.395851 -0.482759 -0.366126 13.4216 -1208.57 36.9301 -412.907 14.5399 21.7633 13.16 -144.235 -1204.7 8.98647 -378.252 4.33484 -18.9221 4.12646 -110.587 -781.253 -1904.6 -0.00410349 -0.0125504 0.0687436 0.138397 -1.21711 0.581184 -0.0737179 -0.0093723 -0.0247822 -0.0221907 -0.014905 -0.573525 -0.0571801 -0.210368 -0.124987 -0.13517 -3.01881 0.0823781 -1.14529 0.104349 -0.740297 4.99468 0.0655632 1.70043 -0.281563 1.15216 83.5897 -0.522594 27.6317 -0.400327 17.2019 -0.944974 -0.0784372 -0.316898 -0.0256558 -0.186318 -0.0248437 -0.107503 -18.8482 -1.22908 -6.69744 -0.398191 -2.69293 -0.410091 -2.51985 98.6517 -1.71073 35.9379 -0.532767 -2.15793 -0.669427 13.9803 135.632 1.52171 46.008 0.197669 -4.79046 0.391139 15.604 -10.6412 -76.3953 -0.00521642 -0.0153584 0.0700345 0.131918 -1.1785 0.563424 -0.0819226 -0.0091194 -0.0275162 -0.0216106 -0.0165564 -0.62546 -0.0556117 -0.227175 -0.121624 -0.145041 -3.00471 0.0799454 -1.13683 0.101249 -0.73385 4.80865 0.0633984 1.63728 -0.274135 1.11043 81.1108 -0.508327 26.8114 -0.389581 16.6922 -1.0044 -0.0763205 -0.336694 -0.0249634 -0.181446 -0.0241733 -0.114077 -19.7837 -1.19536 -6.99839 -0.38727 -2.62048 -0.398844 -2.6126 97.4319 -1.66006 35.4487 -0.516842 -2.09359 -0.649811 13.7631 131.016 1.47328 44.4443 0.189879 -4.66447 0.378184 15.0734 -11.0615 -79.0122 -0.227997 -0.0336034 -1.33217 -0.664629 -0.0517918 1.26333 -3.87214 0.00861369 -1.37446 -0.111097 -0.876016 -1.40513 -0.0579854 -0.773021 -0.28847 -0.607941 55.4806 2.09479 17.3452 0.781714 9.56454 -23.9633 2.11994 -8.46158 0.932435 -5.19593 3.78603 0.696588 0.984535 -0.135649 0.483209 -49.3798 0.0661939 -17.1813 0.0313232 -0.978806 0.02311 -6.20914 -44.9798 -1.25193 -21.5685 -0.442833 -6.23338 -0.471744 -11.5494 -1732.08 -46.2832 -554.606 -14.6391 -19.4626 -14.4956 -170.408 -648.559 35.0151 -224.937 12.3975 14.5109 12.0066 -80.697 -559.918 -1899.68 -0.220138 -0.0286226 -1.29952 -0.642988 -0.0570305 1.23084 -3.75223 0.00838311 -1.33218 -0.10802 -0.849226 -1.27903 -0.0563858 -0.722597 -0.280482 -0.573698 54.0391 2.03767 16.8964 0.760706 9.31854 -23.2442 2.06267 -8.20881 0.907498 -5.04094 3.91785 0.678254 1.03627 -0.131168 0.517432 -47.9085 0.0644267 -16.671 0.0304802 -0.9517 0.0224924 -6.02577 -41.8573 -1.2174 -20.3466 -0.430619 -6.06076 -0.458735 -11.022 -1686.23 -45.0206 -539.95 -14.2399 -18.9378 -14.1003 -165.922 -629.649 34.0706 -218.393 12.063 14.1244 11.6827 -78.3578 -543.562 -1841.2 -0.0416214 -0.0298238 -0.365323 -0.279274 0.397425 0.384012 -0.737254 -0.159956 -0.228946 -0.0779886 -0.114016 -1.27048 -0.463834 -0.416493 -0.201972 -0.218677 13.6661 -0.503629 4.82258 -0.664658 3.26917 -10.508 -3.83228 -4.0087 -3.16458 -2.45083 -28.4256 -4.44428 -9.52461 -2.58208 -5.54009 -9.81867 -1.4331 -3.12866 -0.526681 -0.704169 -0.492624 -0.935922 -40.9331 -10.0107 -13.4996 -3.46236 -4.36685 -3.37955 -4.39343 -383.193 7.99731 -132.989 2.55714 11.335 2.75259 -47.7 -296.765 -73.0356 -108.526 -24.2171 -60.8044 -23.7954 -42.6352 -116.307 -442.161 -0.0398688 -0.0275266 -0.356566 -0.27031 0.384051 0.37415 -0.711583 -0.155542 -0.220842 -0.0758277 -0.109784 -1.20369 -0.451076 -0.39441 -0.196399 -0.206261 13.3145 -0.489526 4.6981 -0.646192 3.18426 -10.195 -3.72677 -3.89044 -3.07733 -2.37859 -27.5566 -4.32213 -9.23354 -2.51101 -5.37018 -9.50076 -1.39355 -3.02658 -0.512154 -0.684661 -0.479032 -0.904782 -39.1209 -9.73534 -12.8992 -3.36713 -4.24634 -3.2866 -4.19601 -373.111 7.77263 -129.484 2.48531 11.0197 2.67531 -46.4399 -288.153 -71.0249 -105.391 -23.5504 -59.1282 -23.1402 -41.4126 -112.683 -427.493 -0.365824 0.342476 -1.17799 -1.59331 -1.21318 1.18702 -6.41159 -0.349004 -2.15803 -0.258029 -1.40785 14.9539 0.174754 4.87316 0.340736 2.8301 45.1075 -3.11717 15.2125 -2.14278 8.16776 -56.8345 -2.68712 -19.9054 -2.93132 -12.6991 89.2642 3.24363 29.6432 1.96061 18.2069 -84.4374 -3.13406 -28.3563 -1.11431 -2.37389 -1.08875 -9.58405 487.301 3.83564 160.097 1.27554 7.58723 1.29602 51.7069 -1293.8 56.9087 -435.399 18.4082 38.9128 18.4168 -148.127 -1521.83 -50.5942 -524.816 -18.043 -55.4832 -18.5177 -186.771 -988.907 -1847.88 -0.351851 0.343205 -1.1549 -1.54188 -1.19723 1.15998 -6.20216 -0.339461 -2.08762 -0.250901 -1.36248 14.7656 0.170083 4.81351 0.331772 2.79697 44.0538 -3.03166 14.8567 -2.08391 7.98114 -55.147 -2.61354 -19.3168 -2.85097 -12.3253 87.4659 3.15936 29.0469 1.91011 17.838 -81.8356 -3.04838 -27.4831 -1.08386 -2.30837 -1.059 -9.28918 478.796 3.73309 157.328 1.24144 7.38746 1.26136 50.8303 -1261.96 55.3466 -424.679 17.9026 37.843 17.9111 -144.477 -1477.96 -49.2096 -509.714 -17.5496 -53.9633 -18.0113 -181.415 -959.352 -1781.05 -0.022862 -0.0385048 -0.0495465 0.420014 0.00353172 -0.391634 -0.401631 -0.040941 -0.152798 -0.0412948 -0.0895199 -1.71832 -0.123926 -0.64003 -0.157562 -0.359609 1.95703 0.33252 0.764993 0.0895965 0.465066 15.7853 0.0699813 5.43544 -0.296239 3.33483 -0.432487 -2.1572 0.159553 -2.64169 0.129822 -5.20539 -0.353504 -1.9016 -0.121115 -0.35804 -0.127025 -0.74925 -56.1203 -2.67829 -20.1676 -0.92192 -3.40527 -0.948786 -7.72391 -59.0368 -6.833 -22.029 -2.1466 -1.93113 -2.07975 -8.74443 445.822 3.28689 152.044 0.11469 -3.94529 0.682548 53.067 -59.7269 -316.698 -0.0244607 -0.0430452 -0.042868 0.403381 0.012932 -0.383694 -0.409598 -0.0398273 -0.154973 -0.0401875 -0.0909223 -1.7912 -0.120543 -0.662534 -0.153261 -0.37388 1.79492 0.322783 0.707464 0.0864719 0.430102 15.2523 0.0667996 5.25284 -0.289 3.22308 -0.766223 -2.09723 0.0395156 -2.56864 0.0564474 -5.2245 -0.343885 -1.90373 -0.117817 -0.348435 -0.123566 -0.747012 -57.1545 -2.60518 -20.4734 -0.896762 -3.31232 -0.922869 -7.79917 -55.2076 -6.63304 -20.6799 -2.08339 -1.86457 -2.01858 -8.25094 431.64 3.17203 147.219 0.103753 -3.85455 0.6557 51.3908 -59.4693 -316.74 0.0859096 0.121717 0.433131 -0.948528 -0.0281697 0.0945256 1.5048 -0.0496396 0.444425 0.000672597 0.18355 5.1538 0.19204 1.50878 0.0254545 0.73906 -18.3896 -0.958974 -5.77799 -0.970316 -3.08257 -37.2272 5.65262 -13.238 2.34346 -8.6395 2.10771 1.00899 0.847384 -0.206062 0.0339128 19.6619 -0.40326 6.07548 -0.147479 0.0427897 -0.150324 1.69467 162.173 4.07452 49.7377 1.4071 0.589454 1.31738 13.7625 587.128 21.92 188.362 7.17678 22.4437 7.258 57.8706 -1097.02 99.4412 -384.931 35.4349 37.3027 35.0494 -140.779 228.053 1050.5 0.0862598 0.124934 0.41424 -0.915729 -0.0381967 0.0957014 1.4866 -0.0481478 0.440026 0.000788017 0.183333 5.14782 0.186825 1.51277 0.0248885 0.746198 -17.7305 -0.931025 -5.56803 -0.941841 -2.96712 -36.0621 5.49824 -12.8254 2.28077 -8.37174 2.41743 0.981013 0.947471 -0.199761 0.107819 19.3193 -0.391083 5.97525 -0.143034 0.0427577 -0.145786 1.6709 160.521 3.96381 49.3104 1.36882 0.576013 1.28161 13.7006 567.614 21.2828 182.06 6.96808 21.7874 7.04725 55.9063 -1063.89 96.7333 -373.329 34.4722 36.3158 34.0961 -136.549 223.473 1031.52 0.00767925 0.00655281 0.057505 -0.107931 0.0340412 -0.0230382 0.13832 -0.0342872 0.051274 -0.0973428 0.0267814 0.292193 -0.108774 0.121167 -0.36235 0.0810454 -2.15856 0.012879 -0.693791 0.172154 -0.330607 -4.10138 -0.0273203 -1.30692 -0.0758275 -0.560964 -2.3592 -0.946776 -0.848391 -0.189448 -0.404907 1.85204 -0.30393 0.664341 -0.104008 -0.861932 -0.1107 0.256909 9.52972 -2.33632 3.68932 -0.789671 -7.77878 -0.817417 1.58306 60.9227 -0.188695 19.8854 -0.00721917 -3.1338 0.0284167 6.37833 -117.048 -1.00604 -37.9298 -1.36296 -1.84011 -0.636045 -11.8241 21.9941 87.7501 0.00787186 0.00735052 0.055056 -0.104079 0.0315016 -0.0219473 0.138094 -0.0333343 0.0510618 -0.0946322 0.0267711 0.305141 -0.105763 0.12484 -0.352295 0.083029 -2.08268 0.0125658 -0.669161 0.16748 -0.318096 -3.97142 -0.0263587 -1.26524 -0.0735622 -0.542087 -2.2379 -0.920506 -0.806176 -0.184045 -0.382402 1.8328 -0.295483 0.656685 -0.101117 -0.83793 -0.107625 0.253412 9.7179 -2.27166 3.73816 -0.767815 -7.56292 -0.794794 1.58976 58.9329 -0.184287 19.2329 -0.00730338 -3.04877 0.0273539 6.16712 -113.496 -0.974292 -36.7754 -1.32394 -1.78602 -0.61714 -11.4617 21.6701 86.9841 0.114143 0.145107 0.678548 -0.923086 -0.742715 0.258001 2.03948 -0.0149226 0.549842 0.0242525 0.262077 6.18328 0.18221 1.79429 0.111781 0.903035 -27.8301 -0.241484 -9.72002 -0.41753 -5.80399 -35.3124 1.5083 -11.3522 0.930919 -7.16632 49.4748 1.71373 16.7596 0.200449 9.92034 27.1702 -0.0860248 7.93063 -0.0868884 0.28347 -0.0633227 1.89547 195.457 3.85758 59.6204 1.29858 2.41518 1.28783 16.0207 858.047 6.76479 295.525 2.26665 10.6098 2.72573 105.138 -1014.75 17.7378 -332.222 9.73581 9.21388 5.77712 -106.912 321.276 1388.78 0.114967 0.150522 0.650492 -0.888889 -0.737059 0.256076 2.01829 -0.0143306 0.546474 0.023847 0.262064 6.20976 0.177279 1.81069 0.108902 0.917801 -26.8686 -0.233596 -9.38701 -0.404618 -5.60425 -34.1689 1.472 -10.9817 0.909365 -6.93332 48.5987 1.66958 16.4609 0.197294 9.74531 26.7302 -0.0820596 7.81601 -0.0839285 0.277976 -0.0609889 1.87856 194.188 3.75315 59.3544 1.26339 2.35283 1.25295 16.0413 830.359 6.55274 286.027 2.19586 10.2882 2.64201 101.785 -983.474 17.3515 -321.944 9.50487 9.03978 5.65504 -103.579 315.145 1365.82 0.00601438 0.016744 -0.0255641 -0.0507449 0.322496 -0.139461 0.107199 0.0190303 0.0372978 0.0191363 0.0209536 0.71928 -0.234237 0.252914 -0.19838 0.154961 1.14264 -0.200682 0.470575 -0.464759 0.366849 -1.92355 1.32863 -0.686703 0.625115 -0.505456 -21.5318 0.0604972 -6.81677 0.0382872 -4.03313 1.3998 0.166103 0.481705 0.0741407 0.167659 0.0735586 0.174268 22.7057 -4.87378 7.84639 -1.56862 -4.12593 -1.62527 2.79795 -37.7699 4.29462 -14.5813 0.956864 10.0852 1.29293 -6.22141 -55.0274 24.8475 -19.2854 10.0678 11.5683 9.61859 -7.06756 16.1551 101.424 0.00668657 0.0183105 -0.0269874 -0.0474668 0.310258 -0.134362 0.111442 0.0185356 0.0386935 0.0186484 0.0218495 0.741616 -0.22768 0.260014 -0.192817 0.159144 1.15757 -0.194741 0.473157 -0.451511 0.366152 -1.83432 1.29278 -0.655553 0.608487 -0.483929 -20.8234 0.0589509 -6.59056 0.0373952 -3.89892 1.42305 0.161781 0.489247 0.0721902 0.163378 0.0716243 0.176546 22.9564 -4.73735 7.92265 -1.52471 -4.01022 -1.57978 2.81858 -37.7413 4.16732 -14.5187 0.927722 9.79764 1.25449 -6.1642 -52.8132 24.1775 -18.5184 9.79584 11.2611 9.35871 -6.79224 16.2409 101.74 0.17261 0.14105 1.18512 -0.248928 -1.17473 -0.384494 2.85064 -0.00404447 0.932861 0.0758293 0.538266 6.04253 0.0662892 1.95544 0.317077 1.06606 -52.4672 -1.17701 -17.2059 -0.709232 -10.2876 -8.9973 -0.501853 -2.89768 0.248404 -2.12984 82.5193 -1.61592 28.6768 0.108867 17.2807 35.3261 -0.0305546 11.6362 -0.0176872 0.657535 -0.0124067 3.78694 194.454 1.43174 63.5637 0.484184 6.88155 0.507437 20.3468 1741.76 27.5053 574.537 8.86522 17.8382 9.06587 187.57 -243.715 -10.2126 -79.4769 -2.61 3.32978 -3.4257 -25.3686 389.18 1725.8 0.167344 0.135836 1.15384 -0.243187 -1.1402 -0.374664 2.76788 -0.00393408 0.905751 0.073729 0.522587 5.84754 0.0644592 1.89205 0.308309 1.03097 -51.052 -1.14466 -16.742 -0.689804 -10.0102 -8.76957 -0.488313 -2.82458 0.241274 -2.07524 80.1694 -1.57151 27.8612 0.105622 16.7892 34.3179 -0.0297213 11.304 -0.0172027 0.639328 -0.012068 3.67871 188.484 1.39221 61.6083 0.470818 6.69126 0.49343 19.7182 1694.45 26.7492 558.931 8.62154 17.3492 8.81664 182.477 -237.364 -9.93644 -77.4088 -2.53984 3.23288 -3.33302 -24.7104 378.169 1676.31 -0.0955165 -0.460971 -2.57675 -4.56952 -3.46016 6.5876 -1.65622 -0.00998665 -0.11181 -0.0677783 0.230238 -19.1822 0.712581 -6.27943 0.388397 -3.54142 98.1266 -4.95896 31.4718 -5.02768 17.8187 -174.431 10.6483 -54.5868 5.21706 -32.1388 237.426 1.86096 78.5548 4.63677 47.2257 -22.1084 -0.110635 -3.41791 0.14339 -0.644464 0.245692 1.60635 -606.303 14.9548 -199.714 4.94612 8.04931 4.92949 -65.0651 -2796.94 87.8553 -913.035 33.3999 88.7441 33.2973 -292.919 -4999.61 174.62 -1604.49 73.1162 78.6257 72.161 -490.593 -264.098 -2275.78 -0.078215 -0.413771 -2.53651 -4.41235 -3.42024 6.42267 -1.47822 -0.00933185 -0.064255 -0.0652982 0.250865 -17.9216 0.693498 -5.86224 0.378369 -3.29709 96.0048 -4.81819 30.8013 -4.88475 17.4502 -169.023 10.3648 -52.8803 5.08064 -31.1288 232.773 1.80987 77.0204 4.51172 46.303 -20.3049 -0.104161 -2.92244 0.140566 -0.62118 0.240097 1.69801 -574.064 14.5544 -189.03 4.81382 7.84181 4.79764 -61.5431 -2730.89 85.3563 -891.598 32.453 86.2157 32.3532 -286.122 -4850.29 170 -1556.39 71.1692 76.6004 70.2384 -475.752 -246.045 -2153.48 0.652169 -1.19675 0.229334 1.3904 1.50134 1.33143 11.4438 0.896997 3.78648 0.837538 2.49966 -50.3356 -0.0661488 -16.511 -0.430106 -9.84645 -9.33887 0.131123 -3.19907 0.111535 -1.62978 57.117 8.00566 22.5523 5.86232 16.3232 -97.9224 0.929295 -27.0746 0.0707666 -14.5495 150.613 8.14002 50.0278 2.96125 7.75333 2.96031 16.5392 -1587.74 -1.39388 -524.17 -0.442182 -9.54496 -0.453336 -171.48 285.13 -1.9426 96.8776 -1.00495 -1.52354 -0.847661 33.5317 1759.85 174.165 661.7 74.9744 128.486 70.183 273.732 1762.01 1184.61 0.633554 -1.16339 0.223288 1.35067 1.45961 1.2936 11.1188 0.871643 3.67894 0.81386 2.4287 -48.9228 -0.0642798 -16.0476 -0.417961 -9.57013 -9.08382 0.127351 -3.11163 0.108314 -1.58553 55.4941 7.7793 21.912 5.69655 15.8601 -95.1782 0.903015 -26.3173 0.0687101 -14.143 146.343 7.90994 48.6094 2.87755 7.53414 2.87664 16.0702 -1543.08 -1.3545 -509.426 -0.429688 -9.27545 -0.440527 -166.656 277.253 -1.88634 94.2003 -0.976079 -1.47909 -0.823251 32.6044 1709.94 169.241 642.94 72.8547 124.853 68.1988 265.976 1712.1 1150.42 0.0140976 0.0125544 0.105086 -0.210547 0.058232 -0.0335988 0.240852 -0.0230161 0.0928551 -0.018091 0.0427952 0.560759 -0.152328 0.240733 -0.233892 0.105834 -4.42839 0.0104421 -1.45015 -0.300505 -0.801166 -7.20164 -1.08997 -2.53563 -0.932351 -1.42486 -4.15566 0.523857 -1.4011 0.451469 -0.924416 3.06208 -0.193658 1.12785 -0.0638742 -0.150885 -0.0653934 0.450437 18.3692 -3.28905 7.28911 -1.08928 -5.04891 -1.14694 3.23179 140.331 -0.0759555 46.2531 -0.0978306 6.60698 -0.00552075 15.07 -184.943 -19.2711 -64.1135 -6.48946 -16.5574 -6.23725 -22.9834 34.5374 153.685 0.0143698 0.013888 0.100599 -0.203514 0.0538552 -0.0317026 0.239848 -0.0223888 0.0921853 -0.0175908 0.0427539 0.581723 -0.14819 0.246282 -0.227531 0.110241 -4.27372 0.0102669 -1.39928 -0.292176 -0.772447 -6.98375 -1.06021 -2.45928 -0.906869 -1.38161 -3.94196 0.50972 -1.32935 0.439374 -0.878984 3.02574 -0.188379 1.11288 -0.062133 -0.146712 -0.0636106 0.443458 18.6526 -3.19971 7.35241 -1.05969 -4.9116 -1.11578 3.23145 135.795 -0.0761757 44.7548 -0.0959496 6.42401 -0.00611887 14.5797 -179.542 -18.7451 -62.2453 -6.31227 -16.105 -6.06699 -22.3164 33.9952 152.097 -44 0.00792749 0.0187069 -0.0715895 -0.214539 1.44738 -0.632331 0.14851 0.0326673 0.0353189 0.0119798 0.0165417 0.855138 0.124501 0.207647 0.0424794 0.0846967 2.72271 -0.512244 1.0275 -0.0092716 0.559362 -8.22831 0.00159985 -3.04203 0.916978 -1.74897 -104.216 0.272402 -33.9775 -0.103075 -20.2809 2.01022 0.291619 0.544966 0.100162 0.108552 0.092928 0.0959917 28.2114 2.6934 7.73645 0.918493 0.925419 0.888411 1.44572 -76.9821 9.37426 -27.9515 3.08916 -0.0862803 3.55733 -10.7931 -237.405 -0.662062 -85.2163 0.418953 16.7661 0.0515126 -32.7253 23.9715 140.191 0.00947494 0.0224931 -0.0733524 -0.20478 1.40025 -0.612888 0.16007 0.0318106 0.0395786 0.011702 0.0192593 0.924457 0.121108 0.23293 0.0413831 0.101036 2.71773 -0.497456 1.02264 -0.00831006 0.558233 -7.92727 0.00220497 -2.93313 0.892511 -1.68561 -101.081 0.265232 -32.953 -0.0997623 -19.669 2.09358 0.283969 0.576333 0.0975314 0.106024 0.0904976 0.1089 29.4395 2.61999 8.19273 0.893465 0.901522 0.864211 1.62968 -76.1742 9.10334 -27.621 2.99964 -0.0971419 3.45505 -10.6435 -229.429 -0.63128 -82.3838 0.411481 16.3196 0.0543652 -31.658 24.5408 143.626 0.0720306 0.0829913 0.434677 -0.559092 0.385219 -0.397094 1.29684 -0.100741 0.492272 -0.118003 0.354511 3.55849 -0.0606544 1.55306 -0.160766 1.1819 -17.3568 -1.01673 -5.95995 -0.500306 -3.42161 -21.2033 1.47238 -6.38935 0.755048 -3.64571 -25.7216 -2.44504 -7.85259 -1.38278 -4.37171 17.3959 -0.866883 6.35007 -0.277686 -1.00733 -0.286054 2.44738 112.901 -1.23835 45.371 -0.477044 -3.33486 -0.510962 20.2432 521.079 22.1101 177.294 7.54354 11.5384 7.51259 61.4995 -604.19 22.8768 -189.326 6.79242 10.5639 6.81733 -54.5026 207.082 860.921 0.0728533 0.0873382 0.416281 -0.53757 0.363897 -0.382536 1.28601 -0.0978128 0.487071 -0.114539 0.349811 3.5995 -0.0588399 1.55666 -0.156149 1.17721 -16.7483 -0.987259 -5.75223 -0.485321 -3.30077 -20.5008 1.43445 -6.17354 0.736265 -3.5207 -24.6506 -2.37604 -7.51528 -1.3436 -4.17855 17.1375 -0.841648 6.24929 -0.26957 -0.97768 -0.277688 2.40504 112.706 -1.20123 45.0933 -0.462882 -3.23904 -0.495868 20.0101 504.081 21.4714 171.527 7.32577 11.1962 7.29583 59.5093 -585.258 22.2977 -183.341 6.62383 10.312 6.64786 -52.7401 203.337 848.143 -0.000243899 -0.000573374 0.000380309 0.00525785 -0.0206439 0.00895504 -0.00462519 0.0747362 -0.00498559 0.0775538 -0.0083434 -0.0258552 0.147773 -0.0148532 0.179129 -0.0274694 -0.0142251 -1.41016 0.034306 -1.0308 0.04267 0.201188 1.38198 0.0989129 1.64922 0.0441007 1.48669 -0.0426048 0.383741 -0.0144384 0.283509 -0.063876 0.678368 -0.0525637 0.2176 0.703968 0.226312 -0.0382836 -0.848803 3.18836 -0.417517 1.04005 3.86486 1.07035 -0.231076 0.384667 24.9851 -0.563454 8.57187 18.2634 8.51799 -0.648974 5.7906 26.5765 2.54429 9.41566 31.7142 9.03757 1.25493 -0.778578 -4.37574 -0.000280025 -0.00065941 0.000453421 0.00502382 -0.0199105 0.0086659 -0.00488736 0.0726951 -0.00497915 0.0754362 -0.00819428 -0.0273436 0.14374 -0.0151797 0.17424 -0.0271599 -0.0153161 -1.37171 0.0328757 -1.00269 0.0411998 0.193958 1.34425 0.095632 1.6042 0.0425468 1.43999 -0.0414602 0.371221 -0.0140561 0.27454 -0.0656588 0.659841 -0.0523059 0.211657 0.684746 0.220132 -0.0376319 -0.87298 3.10134 -0.421913 1.01167 3.75937 1.04114 -0.23004 0.400376 24.3038 -0.539324 8.33813 17.7653 8.28572 -0.628334 5.59916 25.8509 2.46368 9.15862 30.8485 8.79085 1.21694 -0.78934 -4.43715 -0.0446834 -0.0775018 -0.0928729 0.854679 -0.751936 -0.0749136 -0.763473 0.0264294 -0.226802 0.0530005 -0.128124 -3.44383 0.0266115 -0.967265 0.140066 -0.500903 3.91438 -0.184019 1.6105 -0.459467 0.990744 30.9147 -0.904758 10.8782 -0.282299 7.40285 51.4035 -0.192476 17.1263 -0.362431 11.0867 -9.63448 0.218907 -2.98184 0.069967 0.432377 0.0654089 -0.842053 -112.19 0.566781 -33.5298 0.169347 2.96086 0.162463 -8.57559 -126.159 3.89777 -48.7333 1.11292 9.83873 1.32041 -20.6591 840.133 -14.3413 291.388 -5.33887 -3.16385 -4.92049 105.02 -107.664 -600.346 -0.0475307 -0.0858596 -0.079708 0.822248 -0.714403 -0.0786108 -0.776482 0.025682 -0.231918 0.0514325 -0.131453 -3.57429 0.025849 -1.01582 0.135921 -0.532339 3.57631 -0.179479 1.48912 -0.447536 0.916936 29.9014 -0.880992 10.5241 -0.275637 7.16555 49.4085 -0.18765 16.4604 -0.353415 10.6638 -9.65321 0.212715 -2.99455 0.0679869 0.419565 0.0635559 -0.850569 -113.938 0.550536 -34.2211 0.164475 2.87314 0.157772 -8.87896 -117.686 3.80188 -45.719 1.08632 9.58346 1.28784 -19.529 814.05 -13.9673 282.371 -5.1994 -3.09697 -4.792 101.79 -107.07 -599.507 0.00948443 0.0156361 0.0200941 -0.179506 0.0249121 0.162499 0.165667 -0.0161145 0.0565178 -0.0259966 0.0317616 0.702135 0.0839021 0.218529 -0.000163144 0.120924 -0.810487 0.821697 -0.351555 0.841407 -0.186145 -6.46114 1.08379 -2.23713 0.854571 -1.3861 -1.6891 5.73732 -0.787881 2.73331 -0.558918 2.13225 -0.136771 0.722161 -0.0482659 -0.219665 -0.0449715 0.248579 23.0136 1.81029 7.33907 0.626133 0.00275751 0.609855 2.22763 25.0289 -17.0597 10.0527 -5.76533 -17.4627 -5.32131 4.44548 -174.769 18.6882 -59.8156 6.29668 14.8012 6.1073 -20.9781 24.2885 129.876 0.0102219 0.0177368 0.0171018 -0.172461 0.0200762 0.1594 0.169608 -0.0156685 0.0578005 -0.0252656 0.0326 0.737425 0.0816038 0.230736 -0.000115152 0.128548 -0.737451 0.799378 -0.324875 0.818592 -0.170719 -6.24555 1.05462 -2.16295 0.831523 -1.34035 -1.49577 5.58032 -0.717154 2.65875 -0.513972 2.14593 -0.132985 0.726446 -0.0469306 -0.213487 -0.0437265 0.249817 23.5587 1.7607 7.53027 0.608982 0.00362031 0.593151 2.29762 23.2851 -16.5963 9.42238 -5.60872 -16.9892 -5.17687 4.20398 -169.282 18.1856 -57.9431 6.12745 14.4023 5.94317 -20.325 24.2361 130.259 0.236103 -0.155093 0.903434 0.983334 1.14712 -1.18613 4.19144 -0.192903 1.6067 -0.0990369 1.12878 -6.72802 -0.0915502 -1.90687 -0.110548 -0.901016 -33.7938 -0.583274 -10.7206 0.0716347 -5.90206 37.0142 3.79274 12.7562 2.4705 7.50799 -82.278 0.159977 -27.1571 0.0633573 -16.2876 55.8625 -1.65133 20.5131 -0.624587 -0.818414 -0.567746 8.12146 -218.092 -2.00444 -65.487 -0.593242 -2.43948 -0.680826 -17.0877 947.544 14.397 306.335 2.79059 1.34628 4.40011 95.6424 1045.49 74.4465 356.629 26.4848 50.7575 26.2373 124.378 661.963 1415.62 0.228218 -0.154225 0.88155 0.953352 1.12124 -1.15513 4.06384 -0.187645 1.55839 -0.0963571 1.09524 -6.61635 -0.0890644 -1.8789 -0.107566 -0.89097 -32.9202 -0.567855 -10.4444 0.0691997 -5.75118 35.9414 3.68805 12.3871 2.40194 7.29042 -80.2191 0.155486 -26.4784 0.061335 -15.8807 54.2171 -1.60634 19.9125 -0.607552 -0.796294 -0.552274 7.88586 -213.678 -1.95 -64.2146 -0.577159 -2.37364 -0.662334 -16.7943 922.535 14.0128 298.262 2.71752 1.31801 4.28299 93.1307 1015.71 72.3919 346.479 25.7541 49.3501 25.5134 120.843 642.792 1370.94 -0.0140454 -0.00780282 -0.108557 0.126579 -0.0945084 0.0889178 -0.249344 0.0551014 -0.0625314 0.12403 -0.0350336 -0.353305 0.0980938 -0.110087 0.392943 -0.117811 4.1372 -0.169703 1.55111 -0.342892 0.93192 4.51085 -1.46166 1.19474 -0.884555 0.573581 6.88609 2.19222 2.24548 1.13425 1.33926 -3.29774 0.481587 -0.919445 0.160591 1.08577 0.175683 -0.191415 -11.6487 2.12465 -3.71836 0.684655 8.51069 0.746315 -1.13818 -118.478 3.00021 -42.8495 1.08808 6.36678 0.92334 -16.4898 120.746 -25.897 34.7631 -8.54683 -15.5487 -8.97214 7.92389 -38.7043 -145.557 -0.0142225 -0.00896667 -0.104402 0.122016 -0.0896207 0.085803 -0.247488 0.0535965 -0.0624752 0.12065 -0.035076 -0.373535 0.0954266 -0.117053 0.382257 -0.120603 4.00191 -0.165247 1.50131 -0.333709 0.901894 4.36837 -1.42215 1.1556 -0.860708 0.553963 6.61419 2.13231 2.15618 1.10315 1.28585 -3.25144 0.468433 -0.908926 0.156204 1.05619 0.170887 -0.191054 -11.9789 2.06688 -3.83321 0.666037 8.27924 0.726027 -1.17942 -114.825 2.92163 -41.5399 1.05952 6.19632 0.89922 -15.9929 117.112 -25.197 33.7002 -8.31581 -15.1295 -8.72962 7.66871 -38.0339 -143.914 -0.158537 -0.124694 -1.02404 0.233044 0.413872 0.550703 -2.72585 0.0137452 -0.78574 -0.0178587 -0.428125 -5.41749 0.0593033 -1.46711 -0.0654249 -0.716022 41.5295 -0.495821 14.4693 -0.665401 8.8292 8.74518 1.62761 3.08187 1.36644 1.95178 -30.2804 -1.46199 -9.60672 -1.52608 -5.08381 -35.0808 0.100614 -10.669 0.0497287 -0.180264 0.0405733 -2.85076 -175.409 1.24012 -51.2229 0.471632 -1.45363 0.4419 -12.1313 -1264.08 8.25538 -435.451 4.23786 11.0574 3.03525 -154.807 246.864 31.7647 85.5224 10.9998 26.6599 10.4489 30.7061 -401.114 -1663.86 -0.155986 -0.125912 -0.991046 0.22243 0.410273 0.532848 -2.66586 0.0133383 -0.769208 -0.0173978 -0.419445 -5.36744 0.0575874 -1.45995 -0.0636788 -0.716377 40.2812 -0.482378 14.0355 -0.647365 8.56454 8.42374 1.58119 2.96998 1.32747 1.88167 -29.725 -1.42138 -9.43545 -1.48404 -5.00036 -34.2398 0.0976064 -10.4175 0.0482747 -0.175555 0.0393716 -2.78686 -172.69 1.2042 -50.5205 0.458013 -1.41478 0.429118 -12.0361 -1227 8.03297 -422.691 4.12246 10.7596 2.95324 -150.28 238.518 30.8594 82.6484 10.6865 25.9002 10.1509 29.6856 -391.105 -1624.87 0.0130699 0.0222788 0.0226715 -0.230391 0.0321098 0.215989 0.231221 -0.02025 0.0655619 -0.0430066 0.0336942 0.954385 0.298203 0.294231 0.0723971 0.175454 -0.941515 0.379896 -0.30566 0.659376 -0.126602 -9.03616 1.66495 -2.86571 1.24694 -1.83968 -2.12572 -2.31785 -0.503036 -0.899233 -0.189583 3.03102 -0.171579 0.913158 -0.0752132 -0.367883 -0.0706653 0.240341 30.1451 6.23938 9.55827 2.08515 1.52271 1.9989 2.87058 29.8347 -8.02261 9.77816 -2.54591 -13.9651 -2.32151 3.14051 -266.22 29.8964 -86.5825 10.6668 22.3851 9.99506 -27.408 35.2128 174.667 0.0136423 0.0239107 0.0197343 -0.221816 0.0275279 0.211242 0.232898 -0.0196483 0.0664659 -0.0417565 0.0344268 0.974766 0.289907 0.301735 0.0704196 0.180018 -0.86608 0.36963 -0.280705 0.641353 -0.113141 -8.74137 1.61966 -2.77121 1.21302 -1.77937 -1.94063 -2.25284 -0.44679 -0.873869 -0.158786 3.01696 -0.166473 0.91139 -0.0729997 -0.357183 -0.0685747 0.241676 30.2847 6.0658 9.61938 2.02714 1.48111 1.94331 2.90036 27.9533 -7.80588 9.15491 -2.47724 -13.5834 -2.25905 2.93555 -257.944 29.0854 -83.8777 10.3781 21.7779 9.72477 -26.5424 34.842 173.33 0.163657 0.0292042 0.929416 0.375624 0.57921 -1.12505 2.91312 -0.125105 1.08399 -0.0942825 0.730925 1.27925 -0.0356074 0.723858 -0.135142 0.721472 -35.001 -1.53079 -11.0072 -0.777258 -5.64638 14.3221 0.784391 5.18529 -0.348985 3.57258 -40.5597 0.484975 -13.1806 0.423448 -7.60653 38.8532 -1.09541 13.9772 -0.358627 -0.771729 -0.370581 5.34346 41.4844 -0.763502 20.2268 -0.256219 -2.88109 -0.264637 10.9413 988.936 29.7171 318.231 10.0222 16.4251 9.4414 98.9884 409.194 16.6363 144.439 3.471 -5.25511 4.43146 53.2898 460.509 1447.28 0.160063 0.03065 0.901734 0.367233 0.559511 -1.09289 2.84084 -0.121635 1.05679 -0.0916325 0.712391 1.29228 -0.0346177 0.720006 -0.131328 0.711244 -33.9957 -1.48835 -10.6902 -0.75556 -5.48246 13.964 0.76317 5.05461 -0.338946 3.48151 -39.3089 0.471757 -12.7729 0.412114 -7.37012 37.8523 -1.06502 13.6153 -0.348676 -0.750009 -0.360301 5.20398 41.377 -0.74228 20.0147 -0.249097 -2.79978 -0.257283 10.7549 960.883 28.8933 309.194 9.74432 15.9671 9.17964 96.1705 398.601 16.1852 140.686 3.37805 -5.10239 4.31191 51.8975 448.427 1411.07 -0.0010979 -0.00098535 -0.00814661 0.0175133 -0.00521545 0.00255389 -0.0195918 0.108435 -0.0140733 0.154132 -0.0259505 -0.0421303 -0.00352857 0.00378711 0.231264 -0.00901982 0.334492 -0.307018 0.127792 -0.580362 0.158659 0.670869 -2.45716 0.423866 -1.316 0.343553 0.343601 3.81514 0.00882065 1.56142 -0.0139292 -0.260895 0.959807 -0.153999 0.310519 1.36425 0.331879 -0.0964781 -1.33323 -0.0742227 -0.0710885 0.00317186 4.84689 0.040934 0.224008 -10.3167 6.2963 -3.77888 2.0491 11.9186 2.04125 -1.49164 19.2871 -46.8979 10.3062 -16.4859 -25.0671 -16.6034 6.10579 -3.08431 -11.9759 -0.00110023 -0.00103555 -0.00784489 0.0169573 -0.00494848 0.00244025 -0.0193391 0.10543 -0.0137809 0.14986 -0.0252912 -0.0425877 -0.00343179 0.00313929 0.224856 -0.00909675 0.323662 -0.298524 0.123729 -0.564298 0.153945 0.650928 -2.38914 0.411665 -1.27958 0.333754 0.330024 3.70944 0.00721646 1.51816 -0.0143627 -0.256236 0.93321 -0.150596 0.301914 1.32645 0.322682 -0.0940982 -1.33035 -0.0721868 -0.0804995 0.00307761 4.7126 0.0397938 0.213989 -9.99877 6.12211 -3.66343 1.99241 11.5887 1.98478 -1.4467 18.7268 -45.5998 10.0119 -16.0296 -24.3735 -16.1438 5.93362 -3.02162 -11.7716 -0.10156 -0.143189 -0.5679 1.0852 1.08401 -0.635766 -1.7602 0.130681 -0.569937 0.0811952 -0.336699 -6.03712 -0.0187779 -1.9517 0.057623 -1.12525 24.7804 0.899544 8.46575 0.415878 5.11005 41.4643 -2.93764 13.5245 -1.26245 8.88276 -72.741 -0.506846 -24.0972 0.982753 -14.3236 -22.7769 1.08797 -7.47389 0.390675 0.651748 0.374008 -2.40358 -189.424 -0.449954 -61.9077 -0.124194 1.13636 -0.122428 -19.773 -812.65 -21.749 -275.985 -7.77038 -10.9277 -6.98455 -95.1793 1189.35 -43.7886 392.335 -15.7997 -15.6543 -14.9197 127.506 -261.689 -1216.7 -0.101459 -0.145803 -0.545169 1.04895 1.06444 -0.622029 -1.73468 0.126931 -0.561978 0.078791 -0.332131 -6.00661 -0.0183821 -1.94328 0.0558805 -1.12151 23.9393 0.873356 8.17929 0.403281 4.93698 40.1946 -2.85953 13.1091 -1.22981 8.61137 -71.0716 -0.493187 -23.5452 0.954844 -13.9964 -22.345 1.05672 -7.33391 0.379438 0.632365 0.363235 -2.35983 -187.017 -0.440075 -61.1413 -0.121584 1.10184 -0.119891 -19.5424 -786.718 -21.1185 -267.191 -7.54599 -10.6012 -6.7822 -92.1546 1154.04 -42.6396 380.67 -15.3865 -15.2662 -14.5297 123.703 -256.145 -1193.03 0.0587784 0.044797 0.509088 0.343717 -0.611531 -0.491411 0.963457 -0.00351314 0.330905 0.066974 0.198924 1.86974 0.348854 0.65491 0.335447 0.400789 -22.5888 -1.89307 -7.60066 0.19767 -4.66921 12.3711 5.39559 4.51006 6.14831 2.63649 42.8327 -2.62207 14.0927 1.04781 8.08967 11.9095 -0.0280694 4.05185 -0.0147643 0.563817 -0.0144835 1.40631 59.639 7.49279 20.5616 2.4939 7.22455 2.50256 7.3147 750.447 42.5219 251.814 14.426 -3.44944 14.111 84.9794 334.633 98.9781 118.613 33.8333 112.567 32.644 44.2294 131.039 568.156 0.0552522 0.0386083 0.500168 0.330082 -0.586575 -0.48072 0.921156 -0.00342019 0.31653 0.0650875 0.190275 1.71185 0.339229 0.601396 0.326084 0.368427 -22.0795 -1.8412 -7.42897 0.191807 -4.56325 11.9551 5.24588 4.36068 5.97786 2.54864 41.3677 -2.55024 13.6092 1.01803 7.80937 11.4511 -0.0273278 3.89676 -0.0143681 0.547941 -0.014096 1.35305 55.7118 7.28606 19.2335 2.42509 7.02291 2.43352 6.85914 732.273 41.3567 245.711 14.0306 -3.34518 13.7243 82.9169 324.056 96.2319 114.892 32.8946 109.446 31.7383 42.8589 126.353 545.239 0.577909 -1.04615 0.1836 1.1863 1.565 1.09518 10.4167 0.119189 3.98931 0.364857 2.64696 -44.4283 0.88427 -14.5789 0.444856 -8.57605 -7.01402 -1.07562 -2.27773 -0.42425 -1.17169 45.3183 5.24646 18.0226 4.3903 12.7861 -107.091 1.10449 -36.1026 1.35855 -21.7804 140.909 1.20975 51.7651 0.458884 3.50772 0.528179 20.5726 -1413.95 18.3806 -466.532 6.17739 8.99018 6.11184 -152.383 200.134 20.869 65.8685 6.7674 8.53378 6.4753 21.0441 1299.26 107.84 490.397 43.5673 89.431 42.0342 203.454 1694.57 1065.56 0.559819 -1.02232 0.183044 1.14902 1.52993 1.0625 10.11 0.115845 3.87274 0.3547 2.56998 -43.3093 0.859786 -14.2122 0.43248 -8.36084 -6.90609 -1.04652 -2.2438 -0.413157 -1.15736 43.981 5.10018 17.496 4.26806 12.4153 -104.413 1.07398 -35.1989 1.32064 -21.235 136.846 1.17587 50.2781 0.446057 3.41013 0.513432 19.9851 -1377.21 17.8716 -454.415 6.00632 8.73998 5.94259 -148.431 196.236 20.3041 64.6 6.58436 8.30995 6.30032 20.6512 1261.75 104.836 476.306 42.3548 86.9423 40.8643 197.649 1646.24 1027.46 0.461002 -1.16592 -0.559145 2.28062 4.97501 -0.775416 8.08573 0.786527 3.02194 0.810001 2.16604 -49.0584 -0.0274371 -15.5739 -0.520623 -8.89138 22.7358 -1.79416 7.34281 -1.67935 4.01366 93.6713 2.04649 35.5395 4.9227 24.67 -324.507 2.38937 -100.485 2.74758 -58.2494 106.401 7.09156 38.3832 2.51745 7.39287 2.64499 14.7404 -1547.66 -0.579779 -500.044 -0.175034 -11.4359 -0.175137 -156.46 -693.818 34.7484 -226.673 12.6575 32.3623 10.5058 -72.2826 2885.98 57.9722 1055.42 31.5806 114.345 29.4001 417.7 1244.69 -203.421 0.447032 -1.13524 -0.541158 2.21397 4.83794 -0.754559 7.84898 0.764259 2.93378 0.787047 2.10316 -47.7198 -0.0266621 -15.1498 -0.505958 -8.6497 22.0489 -1.7438 7.12045 -1.63225 3.89118 90.9792 1.98791 34.5199 4.78298 23.9634 -315.452 2.32175 -97.6848 2.66966 -56.6269 103.322 6.89079 37.2743 2.44619 7.1834 2.57011 14.3157 -1504.93 -0.563402 -486.249 -0.17009 -11.1137 -0.17019 -152.152 -673.307 33.7735 -219.966 12.3022 31.455 10.2113 -70.1387 2803.5 56.3187 1025.29 30.6823 111.101 28.5638 405.789 1208.88 -201.334 -0.357906 0.176846 -1.68944 -1.74706 -0.221196 1.64236 -6.01625 -0.0713383 -2.03252 -0.111253 -1.25093 7.81988 0.0393718 2.95314 0.0160758 2.02859 71.6482 -2.15724 23.2614 -2.63857 13.0001 -59.7404 -1.57999 -20.2721 -0.90677 -12.2669 16.4805 -1.65628 5.88345 -0.427235 4.93112 -76.0772 -0.618708 -25.6129 -0.216893 -0.984941 -0.222394 -8.7039 255.335 0.874265 92.6458 0.294052 0.401142 0.321673 36.0023 -2275.27 43.2742 -745.701 14.2271 51.7433 13.4239 -240.063 -1534.03 -32.0433 -518.746 -9.2726 -20.3976 -10.7477 -177.449 -855.776 -2237.57 -0.341818 0.188401 -1.65967 -1.68676 -0.242534 1.60748 -5.79927 -0.0693701 -1.9594 -0.10814 -1.20611 7.96111 0.0384018 2.99103 0.0158603 2.04466 70.0452 -2.09773 22.7441 -2.56525 12.7162 -57.8995 -1.53501 -19.6482 -0.880082 -11.8893 17.0212 -1.61082 6.05386 -0.414293 4.99654 -73.5602 -0.601646 -24.7665 -0.210915 -0.957429 -0.216262 -8.41698 256.044 0.852667 92.6824 0.286786 0.395027 0.313678 35.8786 -2220.78 42.0792 -727.885 13.834 50.3027 13.0528 -234.357 -1488.66 -31.1379 -503.411 -9.00833 -19.8086 -10.4443 -172.208 -828.741 -2151.76 -45 -0.00408972 -0.00861402 0.0226915 0.0966925 -0.514234 0.198458 -0.0758992 0.0171354 -0.0301256 0.0488678 -0.0191162 -0.392133 -0.0268625 -0.156655 0.112766 -0.114077 -0.866879 -0.699703 -0.132523 -1.13635 -0.0521507 3.70943 1.04296 1.22303 0.446264 0.849111 37.0173 -0.335631 13.5408 0.249535 8.75931 -1.02437 0.150913 -0.384571 0.0471894 0.432076 0.0515315 -0.157879 -12.92 -0.582224 -4.86891 -0.215072 2.43175 -0.208479 -2.00155 24.546 13.2083 5.25885 4.60251 21.4098 4.29728 -0.221637 107.034 20.4041 35.5617 6.8541 9.0021 7.03206 11.6205 -12.198 -67.8024 -0.00472888 -0.0102082 0.0236571 0.0923897 -0.496983 0.192133 -0.080472 0.0166433 -0.0315229 0.0474965 -0.0199401 -0.420874 -0.0261395 -0.165537 0.109621 -0.11888 -0.872829 -0.680667 -0.138871 -1.10528 -0.0568041 3.57557 1.01389 1.17866 0.433588 0.819247 35.8854 -0.326515 13.1302 0.242448 8.49532 -1.05521 0.146578 -0.393717 0.0458297 0.419951 0.0500519 -0.160145 -13.4178 -0.566552 -5.01972 -0.209273 2.36393 -0.202861 -2.04163 24.4293 12.8489 5.30148 4.47729 20.8245 4.18042 -0.15235 103.474 19.8356 34.3756 6.66318 8.74673 6.83615 11.2299 -12.3854 -69.041 0.135568 0.152116 0.911755 -0.767122 -1.3789 0.227304 2.43447 -0.0907641 0.799754 -0.145149 0.464681 6.49092 -0.283276 2.18407 -0.256924 1.4201 -36.4523 -1.05516 -12.4628 -0.803846 -7.23559 -29.0917 -2.41424 -9.69595 -1.1817 -5.857 92.9722 -4.30729 30.673 -2.88129 18.3328 32.6285 -0.75085 10.8028 -0.285605 -1.21047 -0.247484 3.54619 205.616 -5.88664 69.0183 -1.8985 -5.32012 -1.94398 23.3995 1094.82 24.7944 371.417 9.59898 19.2893 9.05036 128.19 -828.965 -52.928 -277.433 -18.5529 -27.6724 -18.3698 -92.9174 388.248 1598.37 0.135724 0.157129 0.877663 -0.737493 -1.35543 0.225922 2.40186 -0.088061 0.789309 -0.140858 0.45892 6.50488 -0.275235 2.1883 -0.249579 1.41972 -35.2648 -1.02413 -12.0583 -0.780011 -6.99889 -28.1261 -2.34324 -9.37344 -1.14593 -5.66136 90.8903 -4.18619 29.9883 -2.80024 17.9242 32.0347 -0.728369 10.6078 -0.277108 -1.17453 -0.24002 3.4833 203.989 -5.71951 68.4658 -1.84455 -5.16795 -1.88878 23.2064 1060.92 24.0713 359.936 9.32088 18.7234 8.78768 124.24 -802.954 -51.3832 -268.72 -18.0109 -26.848 -17.8331 -89.9921 380.254 1569.45 -0.036498 -0.0605946 -0.0881727 0.693641 0.0147351 -0.626507 -0.684813 -0.0140568 -0.223952 -0.00762252 -0.126891 -2.73994 -0.0679357 -0.889548 -0.00447081 -0.504365 3.03986 0.321392 1.00583 0.19364 0.274666 26.5589 -0.666336 8.52749 -0.758787 5.1856 -1.41319 -0.303998 -0.763189 -0.838644 -0.592834 -9.42578 -0.142367 -3.10386 -0.0407784 -0.0807404 -0.0492638 -1.00731 -90.0277 -1.47571 -29.5024 -0.481358 -0.113257 -0.497273 -9.48726 -80.0359 -6.14922 -26.5673 -2.03571 -3.71408 -1.97881 -8.81022 764.585 -10.1287 248.878 -3.70756 -11.5978 -3.04425 79.0068 -114.7 -554.933 -0.0403136 -0.070377 -0.0763769 0.664529 0.0334575 -0.614448 -0.709807 -0.0138742 -0.232417 -0.00757163 -0.132262 -2.91193 -0.0661609 -0.947572 -0.00448287 -0.540099 2.79056 0.309729 0.922804 0.186555 0.232761 25.6385 -0.650214 8.22936 -0.740379 5.00468 -2.06471 -0.297718 -0.972843 -0.817072 -0.715283 -9.56511 -0.140306 -3.15148 -0.0402544 -0.0799635 -0.048527 -1.02402 -92.8952 -1.43714 -30.4731 -0.468776 -0.113059 -0.484279 -9.82096 -74.9048 -5.93017 -24.8576 -1.9625 -3.58082 -1.90746 -8.24004 739.961 -9.89189 240.83 -3.62013 -11.3255 -2.97461 76.4291 -115.17 -560.126 0.045366 0.0784401 0.103581 -0.858873 0.5944 0.160551 0.774825 -0.0269956 0.258045 -0.0687353 0.180377 3.48383 -0.0473285 1.1741 -0.271252 0.820293 -4.37948 -0.0579563 -1.44252 0.0196439 -0.837336 -31.067 1.52835 -11.0211 0.540701 -7.47955 -40.5736 -0.116269 -13.1561 -0.864268 -8.58013 9.77647 -0.223608 3.25847 -0.0697876 -0.563615 -0.0680061 1.0863 113.475 -1.01174 38.1149 -0.320099 -5.77824 -0.32497 12.9039 141.302 1.36532 46.7769 0.325274 -0.277438 0.474979 15.3175 -844.279 25.6389 -294.446 9.21843 7.83982 8.73641 -107.109 109.244 608.351 0.0481834 0.0867434 0.0901497 -0.826351 0.561257 0.161871 0.787429 -0.0262326 0.262268 -0.0667337 0.182246 3.61257 -0.0459947 1.21674 -0.26349 0.842797 -4.0292 -0.0558244 -1.32598 0.0198407 -0.767885 -30.05 1.48739 -10.6632 0.526909 -7.24023 -38.8788 -0.112582 -12.6002 -0.839455 -8.22661 9.79051 -0.217287 3.2633 -0.0678126 -0.547185 -0.0660817 1.088 115.175 -0.983221 38.6753 -0.311071 -5.61284 -0.315798 13.0864 132.425 1.31608 43.8211 0.312215 -0.285815 0.458051 14.3362 -818.089 24.9532 -285.347 8.97195 7.64392 8.50266 -103.822 108.599 607.248 0.00397403 0.0111705 -0.0182001 -0.0149547 0.131603 -0.0532236 0.0700413 -0.019604 0.0231781 -0.0535692 0.0145612 0.497459 -0.0321038 0.161262 -0.214011 0.0963034 0.771945 0.414913 0.249398 0.69206 0.151813 -0.528957 -1.17965 -0.179387 -0.612414 -0.110925 -9.27452 0.0836665 -2.89142 -0.0283103 -1.70231 0.904069 -0.166634 0.300086 -0.0550252 -0.455069 -0.0563792 0.0994965 16.262 -0.691913 5.32416 -0.235922 -4.61135 -0.24307 1.7135 -24.245 -8.67165 -7.93307 -3.22068 -14.4456 -2.94744 -2.55051 -14.2235 -21.3641 -4.80084 -7.4522 -11.1049 -7.36891 -1.63762 10.3129 69.7097 0.00442813 0.0122917 -0.0190781 -0.0133491 0.125647 -0.050994 0.0729095 -0.0190638 0.0241414 -0.0520889 0.0151268 0.5146 -0.0312198 0.167111 -0.208112 0.0998364 0.779419 0.403658 0.252163 0.673221 0.153468 -0.492865 -1.14694 -0.167252 -0.595371 -0.103532 -8.93698 0.0816469 -2.78433 -0.0272667 -1.63887 0.920007 -0.162043 0.305456 -0.0535088 -0.442494 -0.0548257 0.101316 16.4798 -0.67286 5.39962 -0.229425 -4.48423 -0.236376 1.74048 -24.1759 -8.43639 -7.9153 -3.13321 -14.0524 -2.86745 -2.54793 -13.4437 -20.7718 -4.53891 -7.24559 -10.7959 -7.16464 -1.54905 10.3765 70.0247 -0.303343 0.197504 -1.17038 -1.30366 -1.06454 1.30643 -5.38426 -0.00741201 -1.84341 -0.121334 -1.16906 8.5733 -0.0957988 2.8608 -0.127715 1.82289 43.7825 -1.42089 14.6514 -1.55601 8.17418 -49.0693 -4.08717 -17.3063 -3.25516 -10.1222 76.4053 0.171075 25.7834 0.0185445 15.8553 -71.7564 -0.147453 -24.3891 0.0492146 -1.15823 -0.0202645 -8.45314 277.966 -2.02864 92.7632 -0.705389 -2.68492 -0.669758 30.9407 -1227.65 22.0219 -411.133 9.30044 25.5992 7.76708 -137.772 -1385.96 -80.972 -480.221 -29.5956 -66.9126 -28.2212 -172.275 -850.281 -1823.58 -0.293021 0.196899 -1.14239 -1.26363 -1.0433 1.27278 -5.21866 -0.00714806 -1.78684 -0.117941 -1.13335 8.44173 -0.0931243 2.81691 -0.124128 1.79371 42.6575 -1.38098 14.275 -1.51259 7.96562 -47.6417 -3.97418 -16.8043 -3.16476 -9.82807 74.5927 0.16651 25.1708 0.018435 15.4773 -69.6277 -0.142866 -23.6664 0.0480429 -1.12588 -0.0195256 -8.20318 272.572 -1.97199 90.9632 -0.685697 -2.60946 -0.65105 30.3408 -1195.38 21.4007 -400.326 9.03977 24.8834 7.54829 -134.152 -1346.39 -78.7342 -466.527 -28.7781 -65.0559 -27.4414 -167.375 -825.522 -1765.25 0.0309647 0.0178742 0.238734 -0.277886 0.196337 -0.18352 0.549931 -0.064447 0.167814 -0.105091 0.0451918 0.809383 -0.144812 0.176069 -0.344426 -0.0410776 -9.09728 0.380836 -2.95872 0.46471 -1.70767 -9.90191 0.0865836 -3.28603 -0.0303889 -1.91591 -14.2962 3.35746 -4.97016 2.03008 -3.26886 7.27416 -0.560529 2.29093 -0.204267 -0.91429 -0.18212 0.673906 26.6863 -3.13557 6.86873 -1.10412 -7.45284 -0.993045 0.908143 260.511 -6.7439 85.5804 -2.3098 -8.47202 -2.09616 27.7575 -265.045 1.09284 -88.1541 0.637931 -1.08801 0.655568 -29.2392 85.3798 323.46 0.0314051 0.0205452 0.229482 -0.267755 0.185679 -0.176929 0.546271 -0.0626736 0.167025 -0.102201 0.0462427 0.855828 -0.140867 0.194124 -0.335007 -0.0262345 -8.79757 0.370842 -2.86072 0.452366 -1.65044 -9.58713 0.0844759 -3.18146 -0.0292783 -1.85464 -13.7131 3.26761 -4.77019 1.9759 -3.14101 7.17584 -0.545102 2.26188 -0.198652 -0.889138 -0.177105 0.666718 27.445 -3.05016 7.17727 -1.07405 -7.24902 -0.965988 1.04891 252.435 -6.5674 82.9207 -2.24934 -8.24721 -2.04143 26.8906 -257.032 1.06749 -85.488 0.622035 -1.0534 0.63924 -28.354 83.9343 319.975 -0.115073 -0.0897327 -0.732281 0.234922 -0.264138 0.706954 -1.97934 0.013992 -0.694715 -0.0161622 -0.44933 -3.9039 -0.054066 -1.52388 -0.109021 -1.07608 29.6924 -0.362574 10.656 -0.593525 6.54153 8.82291 -1.93328 2.69313 -1.41768 1.47914 19.1109 -1.08213 6.40349 -0.814427 4.09792 -25.4768 0.107435 -8.81248 0.0328429 -0.158283 0.0324512 -3.13786 -126.458 -1.18931 -46.9723 -0.456514 -2.37896 -0.398318 -18.8138 -903.733 6.06651 -317.628 2.90944 10.2969 2.52064 -116.826 249.127 -35.3379 78.4625 -10.2114 -25.8045 -11.2509 23.1032 -291.322 -1206.36 -0.113405 -0.0911008 -0.708204 0.224979 -0.250222 0.685179 -1.93735 0.0135824 -0.679776 -0.0157421 -0.439486 -3.87831 -0.0526089 -1.5092 -0.106045 -1.06282 28.7901 -0.352779 10.3338 -0.577401 6.34391 8.51291 -1.8802 2.59664 -1.37884 1.42497 18.3394 -1.05208 6.14519 -0.792147 3.93553 -24.8795 0.104272 -8.60472 0.0318716 -0.154131 0.0314883 -3.0632 -124.724 -1.15723 -46.2609 -0.444164 -2.314 -0.387585 -18.4895 -877.021 5.90377 -308.262 2.83059 10.0185 2.45252 -113.396 240.974 -34.3682 75.8713 -9.93191 -25.0981 -10.9425 22.3237 -284.167 -1178.83 0.00159111 0.00271914 0.00288922 -0.0281495 0.00239752 0.0266408 0.0281418 0.0647848 0.00498801 0.0652199 0.00962089 0.116438 -0.113945 0.0530653 -0.0669367 0.0450066 -0.120167 -1.10663 -0.0337075 -1.32744 -0.0425276 -1.10409 -1.25925 -0.0464172 -0.670174 -0.00933498 -0.155825 -0.0732943 -0.00349333 -0.991969 0.0848026 0.368875 0.563338 0.0851422 0.183202 0.567288 0.200391 0.00414541 3.67732 -2.37805 1.5245 -0.70343 -1.39652 -0.722901 0.697786 3.80982 23.5952 1.13561 8.04778 28.303 7.77251 0.278304 -32.5288 -25.0982 -4.60904 -8.83882 -13.4329 -7.79445 2.62979 4.28523 21.2768 0.00165928 0.00291399 0.00253173 -0.0271061 0.00188797 0.0260511 0.028333 0.0629747 0.00517749 0.0633989 0.00955282 0.118836 -0.110748 0.0534706 -0.0650561 0.0448847 -0.110907 -1.0756 -0.030794 -1.29021 -0.0401455 -1.06816 -1.22383 -0.0434052 -0.651286 -0.00801759 -0.136378 -0.0712302 0.0016691 -0.964168 0.0854896 0.367053 0.547598 0.0856174 0.178084 0.551449 0.194793 0.00499829 3.69252 -2.31132 1.52131 -0.683685 -1.35728 -0.702611 0.691479 3.5775 22.9335 1.06183 7.82209 27.5093 7.55453 0.256453 -31.5193 -24.3922 -4.44631 -8.59008 -13.0544 -7.57502 2.56791 4.23914 21.1081 0.26901 0.0185694 1.68446 1.01151 -0.691655 -1.41442 4.77616 -0.169011 1.72963 -0.226697 1.119 0.766447 -0.0685686 0.161041 -0.230043 -0.0152399 -63.4936 -1.57201 -19.5921 -1.41714 -10.1296 38.4911 -2.5054 12.8223 -2.44544 7.41757 48.4283 -1.20896 15.509 -1.72835 8.8376 63.6466 -1.47517 22.4747 -0.532435 -1.90648 -0.492701 8.33942 24.3601 -1.47218 6.09644 -0.494911 -4.92932 -0.460464 0.659957 1794.53 31.2095 570.4 9.93648 29.9337 9.04411 172.349 1099 -43.1331 366.743 -15.7423 -42.8322 -15.3556 122.095 754.051 2262.08 0.260379 0.0151769 1.64039 0.980982 -0.667826 -1.37664 4.63348 -0.16435 1.67824 -0.220481 1.0859 0.683406 -0.0666784 0.135932 -0.223777 -0.0272437 -61.785 -1.52866 -19.0662 -1.3782 -9.85935 37.3779 -2.43671 12.4514 -2.3783 7.20252 46.9241 -1.17577 15.0249 -1.68103 8.55992 61.7922 -1.43449 21.8216 -0.51775 -1.85423 -0.479113 8.09816 22.3579 -1.43159 5.48412 -0.481268 -4.79507 -0.447774 0.493229 1745.79 30.3487 554.925 9.66249 29.1107 8.79478 167.685 1067.67 -41.9517 356.29 -15.3108 -41.6569 -14.9347 118.614 732.36 2194.63 -0.00103726 -0.000796176 -0.00906271 -0.00653414 0.0104788 0.00918267 -0.0182175 0.130024 0.00086902 -0.0788435 0.0173456 -0.0325169 -0.73864 0.127895 -0.589481 0.105629 0.373818 1.2099 0.35008 -0.648173 0.290273 -0.249837 -13.4332 0.495741 -7.77414 0.301647 -0.692347 -9.5265 0.53254 -6.14744 0.333399 -0.241309 1.15103 -0.0191849 0.420004 -0.698802 0.406866 0.0276752 -1.01334 -15.4824 2.56983 -5.03441 -12.3561 -5.11923 2.83942 -11.5473 -24.9218 -8.4942 -8.86354 13.311 -8.63937 -5.97062 -7.17821 -257.631 8.69459 -90.5406 -149.113 -86.6622 11.5763 -2.84521 -10.4863 -0.000974363 -0.000693247 -0.00889109 -0.00627918 0.0100607 0.0089731 -0.0174104 0.126424 0.000946642 -0.0766574 0.0169273 -0.029921 -0.71818 0.124919 -0.573152 0.103044 0.365098 1.1764 0.340931 -0.630209 0.282567 -0.241498 -13.0611 0.482492 -7.55877 0.293588 -0.668933 -9.26261 0.519209 -5.97715 0.325019 -0.231946 1.11916 -0.017753 0.408375 -0.679427 0.395601 0.0272138 -0.949743 -15.0535 2.51053 -4.89496 -12.0139 -4.97743 2.76476 -11.2611 -24.2318 -8.27018 -8.61811 12.9421 -8.40015 -5.80903 -6.95219 -250.494 8.46299 -88.0325 -144.982 -84.2615 11.2588 -2.74268 -10.0629 0.100891 0.143364 0.548381 -1.09308 -0.943602 0.608646 1.74947 -0.123268 0.621748 -0.107867 0.393941 6.04894 0.00989387 2.23528 -0.228972 1.43985 -23.921 -1.29654 -7.95958 -0.706317 -4.70096 -41.7621 2.45604 -13.5179 1.034 -8.66379 63.3544 -0.333026 21.9404 -1.06433 13.5369 22.6417 -1.02437 7.90541 -0.36003 -0.881583 -0.353173 2.85766 189.841 0.264992 67.8738 0.0683812 -4.70666 0.0431928 25.7539 784.381 30.3653 261.733 10.2824 17.2201 10.0267 87.1527 -1197.86 34.4869 -393.157 13.2479 11.2234 11.9731 -126.422 260.157 1213.26 0.100988 0.146404 0.525738 -1.05621 -0.928636 0.595923 1.72578 -0.119717 0.612864 -0.104711 0.388094 6.0271 0.00975364 2.22198 -0.222452 1.42916 -23.0938 -1.25923 -7.68387 -0.685571 -4.53725 -40.4765 2.39157 -13.1001 1.00788 -8.3969 61.9694 -0.323285 21.4562 -1.03412 13.2363 22.2268 -0.994823 7.75788 -0.349623 -0.855723 -0.342957 2.80279 187.611 0.260433 67.004 0.0673791 -4.5726 0.0429179 25.3779 759.019 29.4934 253.263 9.98754 16.7171 9.73921 84.3267 -1162.16 33.6013 -381.42 12.9074 10.9617 11.6668 -122.632 254.77 1190.35 0.00519445 0.00437866 0.0393203 -0.0802861 0.0297547 -0.0165092 0.0862095 -0.0214119 0.0342046 -0.147133 0.0352692 0.190456 -0.000559365 0.0724487 -0.610009 0.105577 -1.73769 0.119455 -0.583997 0.550849 -0.376332 -2.89686 1.91621 -1.13237 0.705023 -0.60937 -2.0846 -1.20774 -0.562144 -0.854035 -0.282133 1.07009 -0.176853 0.402012 -0.0568481 -1.21491 -0.061732 0.163651 6.15997 -0.0117401 2.246 -0.00168856 -13.0952 -0.0252543 0.875541 57.6523 -2.59524 19.33 -0.858086 -12.1191 -0.781251 6.51039 -78.4237 34.2198 -29.1736 10.6214 12.3558 11.2467 -11.6712 11.7986 52.9145 0.00513715 0.00448098 0.0380072 -0.0778867 0.0285701 -0.0159262 0.0845435 -0.0208218 0.0334988 -0.143078 0.03444 0.189996 -0.00054333 0.0720489 -0.593197 0.103627 -1.68473 0.116177 -0.566211 0.535692 -0.364943 -2.81367 1.86346 -1.10004 0.685648 -0.591897 -2.01435 -1.17444 -0.542371 -0.830464 -0.271775 1.04647 -0.171979 0.392892 -0.0552815 -1.18143 -0.0600307 0.159795 6.09304 -0.0114033 2.2184 -0.00163757 -12.7343 -0.0245541 0.862851 55.9514 -2.52402 18.7599 -0.834539 -11.7856 -0.759819 6.31848 -76.202 33.2779 -28.3494 10.3291 12.0162 10.9371 -11.3428 11.522 51.7835 -0.484126 0.871728 -0.138106 -0.965062 -1.54363 -0.815384 -8.72745 -0.213557 -3.13425 -0.471408 -2.04652 37.015 -0.846399 12.4592 -0.590793 7.3783 5.27469 0.514368 2.32548 -0.0381756 1.47147 -36.8708 -4.18543 -14.6913 -3.58264 -10.3024 105.592 -0.939822 35.2517 -1.21732 21.3031 -118.063 -2.03923 -41.4947 -0.714883 -4.43385 -0.78621 -15.3288 1177.96 -17.6397 395.302 -5.87724 -12.1595 -5.86335 133.554 -150.492 -10.1029 -61.159 -3.57346 0.363661 -3.36605 -27.8786 -1057.11 -86.151 -399.538 -33.4917 -72.966 -32.7161 -166.308 -1419.85 -910.218 -0.46922 0.851312 -0.137551 -0.935153 -1.5069 -0.791107 -8.47267 -0.207624 -3.04307 -0.458336 -1.9872 36.0708 -0.822983 12.1411 -0.574419 7.19018 5.19096 0.50059 2.2822 -0.0366791 1.44387 -35.7907 -4.06885 -14.2648 -3.48299 -10.0051 102.879 -0.913862 34.3458 -1.18342 20.7554 -114.679 -1.9826 -40.3074 -0.695037 -4.31092 -0.764391 -14.8915 1147.09 -17.1517 384.94 -5.71463 -11.8225 -5.70112 130.051 -147.513 -9.83204 -59.8679 -3.47752 0.345215 -3.27584 -27.245 -1026.74 -83.753 -388.11 -32.5601 -70.9374 -31.8061 -161.581 -1379.54 -878.823 -0.580996 1.44439 0.35777 -4.29494 -6.409 1.44636 -10.1794 -0.805163 -3.58729 -0.978449 -2.46947 60.839 0.0774947 19.811 0.385358 11.8748 -14.4744 -1.02939 -7.01505 -1.11252 -5.56542 -176.359 0.0285393 -62.5222 -2.19949 -41.505 418.192 -2.05211 132.388 2.25166 77.782 -133.904 -7.3041 -46.4004 -2.4678 -8.94447 -2.65206 -16.7172 1919.97 1.63308 630.801 0.538201 8.70934 0.563248 204.059 440.963 22.0668 191.688 13.7195 23.7901 7.18946 94.4976 -5433.1 -29.4063 -1896.77 -10.1187 -70.0746 -12.6425 -687.413 -1566.13 189.963 -0.56092 1.41235 0.339173 -4.16502 -6.2415 1.40957 -9.85963 -0.78224 -3.47518 -0.950544 -2.39317 59.3043 0.075306 19.3129 0.374643 11.5764 -13.8927 -0.998982 -6.75911 -1.07973 -5.373 -171.2 0.0306484 -60.696 -2.13492 -40.2954 406.82 -1.99369 128.797 2.18915 75.6749 -129.838 -7.0962 -44.9951 -2.39755 -8.68947 -2.57659 -16.2132 1869.6 1.58695 614.274 0.523 8.46692 0.547342 198.728 424.988 21.4165 185.097 13.3225 23.0903 6.97734 91.4338 -5275.96 -28.5155 -1841.95 -9.80978 -68.0449 -12.2635 -667.57 -1519.4 198.794 -0.232778 0.0963987 -1.02744 -0.941886 -0.970761 1.30491 -3.91913 -0.0202671 -1.42506 -0.0865383 -0.931329 4.24066 -0.0264595 1.20772 -0.0971698 0.656837 43.5412 -0.638023 14.2762 -1.44706 7.94929 -32.2207 -2.16817 -10.7953 -1.76104 -6.65788 70.343 -0.0757795 23.5846 0.387539 14.5796 -49.585 -0.181815 -17.5467 -0.0725338 -0.760418 -0.0843483 -6.52886 138.234 -0.558815 41.6576 -0.175675 -2.07012 -0.188858 10.953 -1382.37 12.0636 -456.019 3.57114 28.1379 3.39593 -148.857 -827.486 -39.8262 -277.451 -12.9618 -32.7908 -13.1998 -93.2529 -557.92 -1521.36 -0.223771 0.100693 -1.00636 -0.910885 -0.956002 1.27362 -3.79014 -0.0197031 -1.37883 -0.0841521 -0.901477 4.27494 -0.0257015 1.22481 -0.0944436 0.669055 42.5043 -0.620289 13.9371 -1.40708 7.76279 -31.2538 -2.1085 -10.4713 -1.71242 -6.45836 68.8539 -0.073482 23.0848 0.377614 14.2686 -48.0489 -0.176763 -17.0069 -0.0705257 -0.739464 -0.0820182 -6.33037 137.711 -0.542787 41.6049 -0.170618 -2.01201 -0.183435 11.0161 -1347.93 11.7273 -444.672 3.47119 27.3592 3.30082 -145.161 -803.455 -38.7313 -269.393 -12.605 -31.8869 -12.837 -90.5435 -541.176 -1469.5 -46 -0.00772366 -0.0176173 0.062445 0.200623 -1.29043 0.54909 -0.144289 -0.0228795 -0.0533902 -0.0143475 -0.0395327 -0.804476 -0.0401777 -0.290777 0.0209856 -0.219748 -2.37675 0.578543 -0.801746 0.494206 -0.506021 7.69502 -0.528599 2.46644 -1.03998 1.41996 92.9108 0.947502 29.9397 0.664003 17.7298 -1.95141 -0.204779 -0.698035 -0.0692067 -0.129472 -0.0677223 -0.265874 -26.5313 -0.871985 -9.33625 -0.282397 0.445715 -0.27616 -3.44401 67.2174 -10.6488 22.6189 -3.47353 -9.0477 -3.61956 7.79279 222.023 -9.53496 72.4045 -3.26741 -19.1939 -3.7381 23.2123 -23.2604 -133.958 -0.00914197 -0.0211052 0.064175 0.191541 -1.24818 0.532097 -0.154772 -0.0222896 -0.0567517 -0.0140003 -0.0413736 -0.868103 -0.0391088 -0.311399 0.020336 -0.230934 -2.37597 0.561975 -0.801322 0.479914 -0.505272 7.41434 -0.514609 2.37533 -1.01206 1.36682 90.1073 0.921028 29.0332 0.645244 17.1922 -2.0258 -0.199495 -0.721637 -0.0674207 -0.126331 -0.0659773 -0.272906 -27.6527 -0.848781 -9.69727 -0.2749 0.431893 -0.268834 -3.55574 66.5785 -10.3436 22.402 -3.37372 -8.78575 -3.51587 7.71474 214.579 -9.28334 69.9623 -3.181 -18.6791 -3.63887 22.4202 -23.7554 -137.008 0.130855 0.151859 0.829994 -0.805993 -0.99467 0.192974 2.35273 -0.0970095 0.705881 -0.0656999 0.398553 6.49279 -0.239599 2.18161 -0.118963 1.20198 -33.1639 -1.85855 -11.0861 -1.33968 -6.36062 -30.5596 0.0318278 -9.86745 0.0326544 -6.38513 67.168 -3.19206 23.4937 -1.71041 14.4957 31.5457 -0.808403 9.84699 -0.262678 -0.504998 -0.26799 2.82437 205.808 -4.96875 69.0175 -1.73637 -2.42109 -1.65358 23.3087 995.856 40.5624 332.787 13.4522 29.7382 13.8721 111.533 -870.73 -6.77108 -285.37 2.07086 -4.84403 -0.573446 -91.4147 375.44 1563.44 0.131646 0.158068 0.797036 -0.774209 -0.983758 0.193178 2.32688 -0.0941093 0.699551 -0.0635773 0.395544 6.53168 -0.232746 2.19425 -0.115416 1.21268 -32.045 -1.80501 -10.7121 -1.30078 -6.14355 -29.5327 0.035511 -9.53328 0.0351316 -6.17057 65.8658 -3.10167 23.0295 -1.66168 14.2064 31.022 -0.784113 9.69197 -0.254743 -0.488315 -0.25988 2.78606 204.701 -4.82658 68.6404 -1.68676 -2.34873 -1.60627 23.1768 964.246 39.3975 322.225 13.0657 28.8786 13.4742 107.994 -843.172 -6.49648 -276.305 2.04444 -4.64536 -0.526815 -88.4862 368.158 1537.47 -0.0237362 -0.0404795 -0.0604731 0.427768 0.138639 -0.420251 -0.445055 0.0501707 -0.147346 0.0333659 -0.0864148 -1.82644 0.0147915 -0.631701 -0.0714956 -0.372258 2.08905 -0.815359 0.680118 -0.743006 0.235532 16.3769 -0.934412 5.04921 -0.162897 3.05487 -10.2278 -6.57562 -2.98239 -3.93232 -1.7201 -6.12439 0.445874 -2.03308 0.154231 0.295406 0.152706 -0.671669 -59.9716 0.31258 -20.4883 0.0835861 -1.55381 0.0910036 -7.15578 -55.04 14.1316 -18.0734 4.80354 12.9681 4.69857 -5.83343 471.444 -16.306 149.441 -5.82887 -1.29101 -5.40683 44.7399 -74.5182 -364.28 -0.0261509 -0.0466535 -0.0528467 0.409614 0.147028 -0.411989 -0.460711 0.0486739 -0.152602 0.0323555 -0.089679 -1.93365 0.0143377 -0.666843 -0.06963 -0.393603 1.92617 -0.794952 0.626183 -0.723878 0.207204 15.8055 -0.910226 4.86978 -0.159913 2.94642 -10.3879 -6.39747 -3.0477 -3.82586 -1.7614 -6.20966 0.432547 -2.06182 0.149648 0.286437 0.148152 -0.681473 -61.7237 0.302968 -21.0594 0.0809532 -1.51325 0.0881547 -7.33768 -51.6624 13.7786 -16.9535 4.6837 12.6346 4.58141 -5.46436 456.186 -15.8863 144.563 -5.67856 -1.28387 -5.26784 43.2506 -74.776 -367.283 0.0453148 0.0783627 0.10267 -0.858792 0.60864 0.153296 0.774064 -0.027095 0.245373 -0.0404679 0.148088 3.48112 -0.0621387 1.15647 -0.141005 0.695077 -4.33932 -0.103604 -1.12052 -0.122624 -0.489605 -31.0636 2.00021 -11.271 0.607212 -7.64156 -41.551 0.11879 -14.0027 -0.23811 -9.17762 9.76733 -0.22444 3.15173 -0.070769 -0.327593 -0.0692311 0.984047 113.395 -1.32987 37.7287 -0.433082 -2.98052 -0.417725 12.561 139.988 2.35494 39.6407 0.708564 2.80864 0.745714 8.63173 -844.183 34.1954 -298.965 12.6727 9.04613 12.1626 -111.086 109.144 607.855 0.0481557 0.086725 0.0892067 -0.826224 0.575013 0.154847 0.786873 -0.0263291 0.250007 -0.0392453 0.150885 3.61117 -0.0603963 1.20001 -0.136833 0.72128 -3.98891 -0.10021 -1.01244 -0.1185 -0.429493 -30.0458 1.94624 -10.9059 0.591592 -7.39759 -39.8261 0.115997 -13.4224 -0.230561 -8.80699 9.78316 -0.218094 3.16002 -0.0687667 -0.317669 -0.0672726 0.988733 115.123 -1.29258 38.3085 -0.420936 -2.89224 -0.405994 12.7559 131.12 2.27835 36.8727 0.684912 2.71507 0.721298 7.83175 -817.98 33.2739 -289.736 12.331 8.81707 11.8344 -107.688 108.515 606.851 -0.0100171 -0.0165028 -0.0212196 0.189772 -0.0271566 -0.171568 -0.175005 0.00941422 -0.0658818 -0.0109019 -0.0382591 -0.741296 -0.0212735 -0.279728 -0.124211 -0.164373 0.855669 -0.39407 0.239865 -0.11582 0.0934599 6.83051 -0.547124 2.36557 0.0545031 1.46112 1.84321 -6.55072 0.5902 -3.55742 0.298287 -2.25258 0.0797557 -0.815471 0.0264323 -0.0943068 0.0277145 -0.31507 -24.2997 -0.459569 -8.80631 -0.157466 -2.68559 -0.180568 -3.40569 -26.4219 8.15956 -7.8805 2.36365 2.36229 2.40211 -2.03604 184.76 -8.9508 63.2445 -3.0858 1.64412 -2.9276 22.1834 -25.6601 -137.182 -0.010804 -0.0187422 -0.0180395 0.182309 -0.0219924 -0.168308 -0.179235 0.00915191 -0.0670894 -0.0106211 -0.039029 -0.779017 -0.0206948 -0.291425 -0.120848 -0.171508 0.77813 -0.383505 0.215158 -0.11294 0.079916 6.60234 -0.532717 2.28703 0.05257 1.41281 1.6362 -6.37142 0.521746 -3.46027 0.258594 -2.26759 0.0775333 -0.818744 0.0256956 -0.0918757 0.0269425 -0.315002 -24.8851 -0.447066 -8.98245 -0.153182 -2.61287 -0.175651 -3.45177 -24.5719 7.94082 -7.28707 2.30052 2.30366 2.33791 -1.85301 178.954 -8.71615 61.263 -3.00495 1.5911 -2.85098 21.4922 -25.6094 -137.618 0.401914 -0.293904 1.64575 1.9853 0.523012 -1.55248 7.12441 -0.0248228 2.36568 0.0775732 1.49865 -12.805 0.0884361 -4.56291 -0.063682 -2.98268 -61.6045 1.73076 -20.6767 2.01987 -11.652 74.6912 6.00392 25.8629 4.11036 14.9198 -37.813 1.74653 -12.9694 1.31533 -9.00586 94.9053 -0.112885 31.6039 -0.188382 0.794804 -0.0707652 10.544 -415.671 1.85096 -144.975 0.629305 -1.47855 0.656019 -52.6145 1727.74 -25.9642 579.755 -12.1376 -32.8484 -9.29979 195.159 2109.33 119.155 721.822 42.6689 85.9412 41.5294 253.198 1124.34 2293.09 0.386139 -0.297311 1.61048 1.92073 0.527708 -1.51518 6.88659 -0.0242843 2.28659 0.0753016 1.44893 -12.7008 0.0859055 -4.52021 -0.0621185 -2.95052 -60.0977 1.68115 -20.171 1.96279 -11.37 72.4501 5.83732 25.0891 3.99513 14.4718 -37.4569 1.69822 -12.8412 1.27824 -8.89581 91.9236 -0.11106 30.6103 -0.183636 0.771719 -0.0692545 10.2121 -409.592 1.79793 -142.775 0.611276 -1.44195 0.637267 -51.7649 1683.74 -25.2124 564.991 -11.7919 -31.9163 -9.03147 190.19 2047.82 115.85 700.8 41.4863 83.5367 40.3781 245.843 1090.12 2210.51 -0.161596 -0.0693485 -1.29315 -1.26557 1.01954 1.5325 -2.82375 -0.179767 -0.945897 -0.178405 -0.534747 -2.90584 -0.235306 -0.960287 -0.345218 -0.56055 49.5009 -2.22527 15.4441 -1.8615 10.122 -45.1353 0.0502328 -15.2981 -1.57034 -9.09673 -74.4666 -8.20549 -25.0725 -5.98596 -14.8783 -37.1502 -1.60921 -12.4363 -0.563863 -1.6145 -0.552502 -4.17141 -93.3781 -5.10846 -30.9604 -1.68923 -7.5192 -1.63642 -10.1919 -1419.66 39.6067 -453.865 12.18 33.3403 11.9853 -138.597 -1208.49 -1.17159 -407.654 1.29094 -30.5321 0.022788 -139.23 -434.874 -1542.88 -0.153528 -0.0583722 -1.26613 -1.22377 0.976525 1.49563 -2.71481 -0.174818 -0.909425 -0.173447 -0.513695 -2.62995 -0.228871 -0.868452 -0.335618 -0.505775 48.3127 -2.16402 15.0769 -1.81033 9.87925 -43.7782 0.0495596 -14.8388 -1.52695 -8.82326 -71.8844 -7.97982 -24.2049 -5.82135 -14.3619 -35.8585 -1.56492 -12.004 -0.548351 -1.56967 -0.5373 -4.02643 -86.5751 -4.96876 -28.6951 -1.64302 -7.31012 -1.59165 -9.4389 -1384.11 38.5153 -442.547 11.8437 32.4229 11.6545 -135.171 -1173.35 -1.12755 -395.807 1.25997 -29.6899 0.0263176 -135.19 -420.585 -1485.84 0.182664 0.130958 1.2756 -0.0942598 -1.20933 -0.532814 3.13477 0.0314544 0.977652 0.0178858 0.586337 5.65756 0.0488584 1.8411 -0.0801894 1.124 -51.769 1.40708 -18.6071 1.19564 -11.5927 -3.53639 -0.331802 -1.28908 -0.0768528 -1.11088 88.1128 1.38492 28.3618 1.3725 15.5431 40.3181 0.289347 12.8956 0.0826587 0.184516 0.0917508 3.95883 182.84 1.08865 60.027 0.398846 -1.67788 0.376927 19.5055 1576.14 -26.3057 554.519 -10.5734 -21.2147 -9.26248 203.782 -99.8198 -6.69369 -35.3884 -1.04239 -1.81479 -1.96248 -13.2345 460.854 1868.66 0.178363 0.1293 1.23814 -0.0898833 -1.17897 -0.516893 3.05414 0.0305871 0.95267 0.0174027 0.571369 5.54269 0.0475218 1.80408 -0.0779194 1.10129 -50.2869 1.368 -18.0752 1.16251 -11.2615 -3.40482 -0.322111 -1.24211 -0.0743455 -1.07324 85.778 1.34636 27.6118 1.33445 15.1344 39.252 0.281362 12.5555 0.0803817 0.179505 0.0892215 3.85504 178.664 1.05885 58.6613 0.387919 -1.63036 0.366607 19.0648 1531.4 -25.5753 538.791 -10.2797 -20.6275 -9.00526 198.01 -96.4149 -6.49875 -34.1938 -1.01057 -1.75732 -1.90497 -12.7957 448.5 1819.69 0.00571469 0.0161669 -0.0261754 -0.0272869 0.220131 -0.0915801 0.102795 -0.0557188 0.0299014 -0.0409833 0.0149689 0.695472 0.0324843 0.208169 0.0822714 0.109489 1.13684 0.632576 0.431273 0.465384 0.271574 -1.05479 -0.829137 -0.411937 -1.38313 -0.295476 -14.9555 -0.0477762 -4.88982 0.0107223 -3.01998 1.35474 -0.48209 0.41495 -0.181427 -0.353448 -0.170835 0.114541 21.9967 0.687157 6.8448 0.173265 1.72601 0.17631 1.95597 -36.5689 -13.5758 -13.3145 -4.19062 -10.0302 -4.4057 -5.1784 -30.9238 -16.6234 -11.5767 -8.34487 -27.4318 -7.50023 -4.72295 15.7803 98.8441 0.00634986 0.0176257 -0.0273932 -0.0247235 0.210846 -0.0879124 0.106824 -0.0541291 0.0313859 -0.0397968 0.0159701 0.715914 0.0316215 0.215681 0.0800098 0.114454 1.14658 0.615176 0.433087 0.452727 0.272371 -0.989884 -0.804788 -0.388325 -1.34355 -0.279753 -14.4303 -0.046357 -4.71715 0.0105752 -2.91381 1.37682 -0.468334 0.4235 -0.176256 -0.343214 -0.165956 0.118168 22.2143 0.668893 6.93172 0.168736 1.67855 0.171695 1.99454 -36.431 -13.2023 -13.2377 -4.07548 -9.75733 -4.28448 -5.13253 -29.3626 -16.1357 -11.0152 -8.10263 -26.6469 -7.28203 -4.50766 15.8598 99.0888 -0.196458 -0.036725 -1.11795 -0.48154 -0.375909 1.16506 -3.49684 0.110401 -1.27101 0.000776088 -0.803246 -1.6064 -0.0199292 -0.638328 -0.294365 -0.376099 42.1019 1.64233 12.7151 1.00355 6.3643 -18.3582 0.82753 -6.47224 1.06962 -4.05311 26.2897 -1.27282 8.46513 -1.03648 5.16377 -46.6377 0.961439 -16.5094 0.339985 -0.0725452 0.340197 -6.16334 -52.0693 -0.429876 -19.5775 -0.126174 -6.35102 -0.17197 -8.10611 -1189.57 -31.9965 -372.902 -10.3904 -21.0499 -9.87016 -108.702 -524.489 13.5731 -181.817 3.85955 18.5837 4.81867 -64.9181 -552.771 -1742.8 -0.19211 -0.0383327 -1.08473 -0.470546 -0.361229 1.13162 -3.40977 0.107336 -1.23909 0.000705378 -0.782987 -1.61833 -0.0193837 -0.639495 -0.286312 -0.37702 40.8941 1.59679 12.3488 0.975556 6.17925 -17.8947 0.804091 -6.30805 1.03958 -3.95002 25.4123 -1.23784 8.18075 -1.00825 4.99065 -45.4335 0.934739 -16.0815 0.330544 -0.0709764 0.330752 -6.00255 -51.8397 -0.418108 -19.4404 -0.122726 -6.17726 -0.167255 -8.01721 -1155.86 -31.1094 -362.313 -10.1023 -20.4633 -9.59643 -105.602 -510.826 13.1872 -177.071 3.74925 18.0612 4.68188 -63.2175 -538.244 -1699.05 0.0331117 0.0306025 0.252446 -0.542007 0.13945 -0.0492658 0.590708 0.0758845 0.149613 0.0677626 0.0251222 1.30679 -0.0714452 0.298991 -0.125126 0.0799106 -10.3667 -0.332496 -3.43979 -0.545726 -1.90521 -20.7636 -1.05374 -6.99541 -0.991777 -3.76625 -9.18246 -1.94584 -3.38333 -1.17273 -2.17861 7.86541 0.685334 2.21026 0.254968 0.61994 0.2264 0.448623 41.3366 -1.48939 10.9284 -0.419618 -2.6074 -0.356692 1.68612 319.757 7.51184 106.405 2.38211 11.9826 2.72076 35.3835 -596.953 -26.7866 -201.583 -13.0959 -24.0994 -11.2105 -68.4888 92.9812 363.873 0.0331448 0.032004 0.243245 -0.524938 0.132032 -0.0466564 0.582761 0.0738253 0.148297 0.0659492 0.0261536 1.31773 -0.0694389 0.306467 -0.121608 0.0871805 -10.0342 -0.323001 -3.32931 -0.530289 -1.84314 -20.1491 -1.02325 -6.78827 -0.963299 -3.6537 -8.81029 -1.89115 -3.25015 -1.13968 -2.09449 7.72208 0.666729 2.17408 0.248038 0.603331 0.220267 0.444681 41.1798 -1.44756 10.956 -0.40781 -2.53409 -0.346624 1.75013 309.966 7.2979 103.145 2.31422 11.6441 2.64344 34.2983 -579.662 -26.0196 -195.743 -12.724 -23.4125 -10.891 -66.5033 91.0657 357.492 -0.0617727 -0.088506 -0.293099 0.785918 -0.512817 0.198015 -1.07349 0.0920512 -0.408975 0.0402012 -0.223341 -3.74768 -0.133138 -1.37414 -0.0849339 -0.921708 12.7638 0.913752 3.80302 0.500736 1.81882 30.0217 -4.45004 10.8599 -2.68415 6.63912 34.1742 0.949222 11.047 0.968447 6.51848 -13.9032 0.769784 -5.0906 0.259544 0.317209 0.283138 -2.02317 -117.755 -2.81084 -41.8738 -0.839925 -1.80993 -0.95649 -15.7112 -418.296 -21.0578 -129.858 -6.69176 -11.8974 -6.91211 -36.5731 861.061 -76.1507 304.467 -25.7332 -45.2002 -25.1791 113.517 -159.807 -748.142 -0.0623683 -0.0916464 -0.279059 0.758905 -0.489547 0.189147 -1.06354 0.0893935 -0.404304 0.0389595 -0.221203 -3.76016 -0.129541 -1.37488 -0.0826886 -0.91948 12.2799 0.887343 3.65398 0.485933 1.74199 29.0879 -4.32929 10.5245 -2.61157 6.4338 32.922 0.922431 10.6389 0.941021 6.27648 -13.6878 0.747535 -5.00669 0.252012 0.307323 0.274949 -1.98652 -116.911 -2.73486 -41.5207 -0.817271 -1.76203 -0.930614 -15.5455 -403.837 -20.4503 -125.299 -6.49862 -11.5473 -6.71299 -35.2359 835.218 -74.0907 295.36 -25.0396 -43.9829 -24.4998 110.142 -156.836 -735.974 0.0427452 0.0400131 0.321763 -0.659525 0.177483 -0.0617506 0.709746 0.0173835 0.222101 0.0019072 0.0826065 1.74042 0.0369201 0.52486 -0.0720114 0.105349 -14.2173 -0.341426 -4.62834 -0.011333 -2.70881 -23.7952 -0.773645 -8.12675 -0.604918 -4.64191 -12.4137 -2.08779 -4.84544 -0.79247 -3.30959 8.81119 0.144369 2.81847 0.0491894 0.0234979 0.0499656 0.857708 56.2911 0.79518 17.5788 0.274565 -1.52464 0.2787 5.05615 471.667 7.95007 154.83 2.56935 0.830455 2.66256 50.0199 -644.169 -17.0105 -218.426 -5.40882 -13.967 -5.55113 -75.241 97.158 447.56 0.0423518 0.0409484 0.310799 -0.639641 0.169258 -0.0588785 0.696673 0.0169062 0.218145 0.00187168 0.0816335 1.73623 0.0359087 0.524988 -0.0699777 0.111215 -13.7791 -0.331903 -4.48532 -0.0108493 -2.62485 -23.1087 -0.751892 -7.89252 -0.587813 -4.50776 -11.9545 -2.0301 -4.67278 -0.77026 -3.1948 8.62199 0.140405 2.75869 0.0478386 0.0229911 0.0485938 0.840047 55.6797 0.773395 17.4077 0.267042 -1.48157 0.271063 5.02133 457.644 7.72846 150.221 2.49771 0.80378 2.58836 48.5271 -625.863 -16.5339 -212.222 -5.25713 -13.5743 -5.39559 -73.1056 94.9238 438.217 -0.653333 1.1931 -0.226366 -1.39284 -1.49559 -1.33257 -11.774 -0.48409 -4.42114 -0.470264 -2.95373 50.6813 -1.0869 16.8965 -0.495511 9.94803 8.65332 -1.64473 2.64399 -0.669713 1.15674 -53.2005 -5.98767 -20.733 -4.58016 -14.5417 102.398 -1.28653 34.4492 -1.30432 20.9005 -159.258 -4.519 -57.7129 -1.62416 -4.48674 -1.70297 -22.4611 1613.09 -22.6253 537.873 -7.48479 -10.0018 -7.55394 179.435 -246.961 30.6661 -78.1281 10.0306 12.1204 9.67395 -23.2527 -1525.16 -123.32 -567.555 -51.3238 -94.0151 -48.2074 -230.796 -1915.18 -1165.61 -0.63239 1.16704 -0.226256 -1.34823 -1.46536 -1.29245 -11.4228 -0.470657 -4.2903 -0.457167 -2.86687 49.4282 -1.05679 16.4788 -0.481701 9.70268 8.53104 -1.59856 2.61039 -0.650398 1.14932 -51.6143 -5.8204 -20.1211 -4.45228 -14.1159 99.95 -1.25098 33.6245 -1.26776 20.3995 -154.627 -4.39362 -56.0407 -1.57912 -4.36184 -1.65574 -21.8143 1571.66 -21.9986 524.06 -7.27743 -9.72294 -7.34468 174.827 -242.358 29.805 -76.7193 9.74884 11.7701 9.40199 -22.8667 -1480.82 -119.878 -551.133 -49.8936 -91.3923 -46.8635 -224.168 -1860.2 -1121.61 -0.528628 1.19335 0.294617 -3.60044 -3.99544 0.942338 -9.27166 -1.1541 -3.07233 -0.977733 -2.09955 50.2166 0.0322074 16.035 0.176321 9.57508 -11.9646 -2.15274 -4.15388 -1.12909 -2.21269 -147.889 -4.74798 -52.2264 -5.25421 -32.3384 260.635 0.648997 76.5819 1.65876 44.5351 -122.006 -10.3447 -40.5657 -3.93741 -8.9065 -3.72089 -13.46 1584.24 0.680155 513.827 0.19956 4.20741 0.248672 161.85 364.965 44.7381 125.131 14.0873 23.9318 15.7419 44.1533 -4556.49 -122.689 -1586.57 -58.1173 -128.811 -53.9589 -579.502 -1427.23 -231.454 -0.512566 1.16233 0.283684 -3.49607 -3.88673 0.916967 -8.99982 -1.12144 -2.98222 -0.950027 -2.03822 48.8543 0.0312976 15.6009 0.171392 9.31593 -11.5735 -2.09151 -4.01877 -1.09677 -2.13937 -143.656 -4.61292 -50.7324 -5.10501 -31.4133 253.407 0.630793 74.4641 1.61223 43.3046 -118.472 -10.0519 -39.3905 -3.826 -8.65414 -3.61559 -13.0699 1540.67 0.660943 499.707 0.193923 4.08966 0.241648 157.411 353.573 43.4657 121.235 13.6864 23.2471 15.2944 42.7848 -4426.64 -119.204 -1541.36 -56.468 -125.156 -52.4275 -562.999 -1386.14 -220.551 -0.259317 0.106593 -1.14799 -1.06707 -0.901926 1.35728 -4.36567 -0.0999381 -1.57228 -0.105334 -1.04753 4.69153 -0.115713 1.3519 0.0465459 0.65577 48.6516 -1.63913 15.6917 -2.27927 8.69338 -36.5031 -1.94744 -13.0207 -1.46631 -8.24489 65.3992 0.114655 21.9092 0.195447 13.7577 -55.2335 -0.855695 -19.4176 -0.303129 -0.922503 -0.31149 -7.16634 152.957 -2.48561 46.4361 -0.813194 1.03771 -0.85733 12.3177 -1544.63 33.0726 -504.045 10.7105 45.4518 10.3136 -160.687 -937.461 -36.4023 -327.869 -11.964 -28.0911 -12.1949 -118.987 -621.468 -1696.88 -0.249218 0.111563 -1.12458 -1.03193 -0.890625 1.32512 -4.22143 -0.0972131 -1.52101 -0.102433 -1.01389 4.73417 -0.112531 1.37196 0.0453904 0.672158 47.496 -1.5942 15.3208 -2.21663 8.4907 -35.4071 -1.89363 -12.632 -1.42555 -7.99973 64.1017 0.111825 21.474 0.190807 13.4806 -53.5178 -0.832364 -18.8183 -0.294866 -0.897109 -0.302999 -6.9476 152.48 -2.41725 46.4024 -0.79082 1.01187 -0.83375 12.3935 -1506.22 32.1657 -491.536 10.4167 44.2017 10.0306 -156.717 -910.229 -35.398 -318.37 -11.6336 -27.3124 -11.8586 -115.555 -602.779 -1638.79 -47 -0.140745 -0.142866 -0.951155 0.602241 1.02299 0.0866611 -2.5172 0.0778628 -0.756872 0.0224373 -0.412776 -6.29856 0.0850708 -1.88471 0.021555 -0.960263 35.6055 1.08369 11.992 0.922927 6.94058 23.1017 -1.00124 7.4501 -0.723749 4.24623 -74.1067 -1.01701 -25.7659 -0.213336 -16.1762 -33.5715 0.658024 -10.4723 0.235203 0.160978 0.228064 -3.00494 -205.423 1.80494 -63.8654 0.702107 0.408605 0.637715 -18.1352 -1001.44 -23.4196 -336.647 -8.35511 -20.672 -8.17967 -114.265 666.573 -17.3423 218.253 -5.99621 -11.4189 -5.41157 70.1199 -397.423 -1679.23 -0.141645 -0.150576 -0.914776 0.575224 1.0142 0.0788797 -2.49014 0.0755919 -0.750159 0.021675 -0.409981 -6.37639 0.0826055 -1.91669 0.0207536 -0.984345 34.4327 1.05202 11.5974 0.895542 6.71026 22.2639 -0.975364 7.17692 -0.706054 4.08815 -72.7624 -0.989882 -25.2896 -0.208714 -15.8711 -33.021 0.638782 -10.309 0.228347 0.155267 0.221405 -2.96414 -205.188 1.75259 -63.9168 0.681855 0.392869 0.619245 -18.241 -970.236 -22.7402 -326.161 -8.11297 -20.0656 -7.94281 -110.71 644.318 -16.8976 210.928 -5.84179 -11.1477 -5.27378 67.7402 -389.788 -1652.67 0.00242299 0.00808619 -0.0464991 -0.0863522 0.797404 -0.384462 0.0468661 0.0273783 0.0252398 0.0579368 0.0200776 0.360219 -0.0733703 0.164511 0.0427518 0.123008 1.88217 -0.475496 0.607066 -0.692918 0.352393 -3.26711 1.77632 -0.967598 1.57267 -0.593096 -53.5669 1.65005 -17.7953 1.13469 -10.7331 0.642976 0.245236 0.300697 0.0848924 0.518138 0.0974278 0.155581 11.5678 -1.53788 4.79258 -0.457425 0.902837 -0.488574 2.21119 -56.7618 9.33779 -18.5251 2.83993 13.7193 2.83144 -5.91439 -93.0231 32.9882 -28.8259 10.5702 29.32 11.8245 -8.12796 7.7388 50.9325 0.00316815 0.00977692 -0.0470358 -0.0822244 0.772225 -0.372779 0.0528073 0.0266576 0.0269741 0.0563852 0.0209989 0.390467 -0.0712973 0.17339 0.0416117 0.127688 1.86657 -0.461941 0.602452 -0.673381 0.350094 -3.14355 1.72789 -0.929643 1.52968 -0.569761 -51.9783 1.60463 -17.2673 1.10346 -10.4147 0.689686 0.238779 0.314056 0.0826575 0.50426 0.0948501 0.158621 12.0925 -1.49443 4.94211 -0.44447 0.878755 -0.474758 2.24442 -55.9209 9.07146 -18.2562 2.7587 13.3324 2.75049 -5.8323 -89.8166 32.0892 -27.8151 10.2827 28.5186 11.5022 -7.83028 8.09947 52.7169 0.152411 0.131384 1.04537 -0.377085 -0.83385 -0.377589 2.79222 -0.133589 0.958527 -0.128507 0.641948 5.81089 -0.0473995 2.01296 -0.0990867 1.33823 -36.9451 -2.45393 -12.2891 -1.58683 -6.70332 -14.3802 -0.109357 -4.54931 0.216151 -2.59665 60.5712 -3.72514 20.3521 -2.02747 12.602 38.1359 -1.15394 12.9688 -0.398128 -1.12061 -0.380145 4.48919 189.593 -1.0022 64.8499 -0.34738 -2.10308 -0.318905 22.7046 980.952 49.1519 326.784 17.7438 31.6473 16.7041 108.729 -413.419 -3.54424 -133.262 -1.54032 2.54498 -1.40058 -41.4336 462.293 1790.46 0.153685 0.140711 1.00624 -0.355295 -0.832692 -0.361599 2.76535 -0.129717 0.94883 -0.124823 0.634406 5.93094 -0.0460171 2.05096 -0.0962316 1.3576 -35.7491 -2.38371 -11.891 -1.5415 -6.48155 -13.7668 -0.104047 -4.35127 0.212846 -2.48128 59.6976 -3.62121 20.057 -1.97066 12.4147 37.5431 -1.12039 12.7643 -0.3866 -1.08843 -0.369087 4.4166 190.432 -0.972931 65.0853 -0.337277 -2.04243 -0.309555 22.7542 950.858 47.7529 316.756 17.2397 30.7478 16.2287 105.39 -397.892 -3.40284 -128.206 -1.48279 2.52537 -1.3472 -39.8266 453.743 1764.57 -0.00587544 -0.0157482 0.0219947 0.0701513 -0.384205 0.168472 -0.101659 -0.0168018 -0.029107 -0.0415203 -0.0137477 -0.699982 0.0252604 -0.193125 -0.10786 -0.0857087 -0.978571 0.709795 -0.250086 1.02166 -0.125422 2.52744 -1.16815 0.87883 -0.294468 0.602092 26.3544 -0.128919 8.26712 -0.13255 4.67238 -1.28804 -0.140533 -0.389649 -0.0476459 -0.348061 -0.0444704 -0.103497 -22.8054 0.541619 -6.74116 0.192767 -2.32659 0.21756 -1.66585 32.1149 -15.3787 9.0655 -5.47628 -22.1371 -4.98609 1.94664 68.5944 -21.0141 23.6012 -7.14444 -5.18044 -7.11869 8.41909 -14.4222 -97.3426 -0.00654965 -0.0174651 0.0235616 0.0664005 -0.370166 0.162644 -0.105838 -0.0163423 -0.0306351 -0.040397 -0.0147751 -0.726887 0.0245579 -0.20322 -0.104943 -0.0926202 -0.998752 0.69011 -0.258965 0.993335 -0.131492 2.4248 -1.13617 0.843504 -0.286577 0.578695 25.5092 -0.125463 7.99944 -0.129096 4.5195 -1.31082 -0.136689 -0.398365 -0.0463422 -0.338643 -0.043254 -0.107149 -23.1691 0.526555 -6.88649 0.18741 -2.26367 0.211517 -1.73057 32.2529 -14.9522 9.15784 -5.32441 -21.5233 -4.84779 2.00783 66.1054 -20.4389 22.7492 -6.94899 -5.04174 -6.92384 8.11853 -14.5113 -97.8798 -0.236418 0.0162979 -1.2665 -0.843112 -0.450431 1.37662 -4.01259 -0.0327174 -1.2835 -0.0347935 -0.764294 0.765551 -0.0500661 0.480545 0.124787 0.378146 52.7648 -0.5629 17.431 -1.14942 9.91982 -30.3941 -3.14392 -10.106 -1.20909 -6.14822 32.0559 1.71873 10.5305 1.08086 6.9045 -51.16 -0.285653 -16.6029 -0.0946242 -0.330907 -0.096864 -5.22687 25.4412 -1.07902 13.3438 -0.36263 2.6985 -0.360435 7.70471 -1647.49 9.14875 -546.974 5.12218 20.8756 3.47898 -180.932 -822.568 -60.8746 -273.982 -20.5057 -24.768 -19.8338 -91.03 -580.041 -1806.61 -0.227673 0.0215695 -1.23726 -0.815182 -0.447452 1.34191 -3.88325 -0.031811 -1.24186 -0.033799 -0.739447 0.867883 -0.0486807 0.508509 0.12146 0.392504 51.4312 -0.546913 16.991 -1.11723 9.67083 -29.4734 -3.05632 -9.79968 -1.17497 -5.96203 31.5082 1.67266 10.3524 1.05226 6.78188 -49.5924 -0.277741 -16.0927 -0.0920031 -0.321488 -0.0941813 -5.06516 27.4032 -1.04916 13.8652 -0.352593 2.62654 -0.350456 7.78965 -1604.66 8.88647 -532.761 4.97784 20.2894 3.3798 -176.235 -798.429 -59.1801 -265.94 -19.9346 -24.0713 -19.2814 -88.3565 -562.73 -1748.1 0.0239748 0.0404048 0.0455647 -0.438833 0.0547126 0.405946 0.439918 0.0731151 0.157654 0.0821288 0.0920807 1.82356 0.0996518 0.672194 0.146297 0.416567 -1.6426 -1.2797 -0.476185 -1.14242 -0.130042 -16.4697 -1.03957 -5.48188 -0.119055 -3.31913 -3.6976 -1.63672 -1.23065 -0.0100742 -0.541501 5.92679 0.656849 2.07671 0.205637 0.736813 0.22422 0.759385 59.8707 2.15789 21.3542 0.69449 3.17115 0.729021 8.04638 45.4801 24.078 13.8573 8.16966 21.4746 8.14201 3.75467 -464.735 -20.9157 -154.875 -7.21371 -4.11692 -6.97442 -51.5791 70.6092 355.156 0.0263478 0.0466512 0.0379393 -0.420352 0.0409934 0.398226 0.454782 0.0711981 0.162349 0.079962 0.0950235 1.93214 0.0969782 0.706693 0.142396 0.437019 -1.47837 -1.24322 -0.423154 -1.11002 -0.10199 -15.8961 -1.00996 -5.29083 -0.114316 -3.20349 -3.15845 -1.59154 -1.05067 -0.00918708 -0.438587 6.00353 0.639619 2.09989 0.200262 0.717366 0.218337 0.765521 61.6486 2.09999 21.91 0.675881 3.0866 0.709455 8.20718 42.0048 23.3918 12.73 7.93738 20.8656 7.9101 3.39963 -449.687 -20.3213 -149.859 -7.00896 -3.97615 -6.77622 -49.907 70.799 357.937 0.202783 0.0770354 1.30421 0.351867 -0.338783 -1.06056 3.57063 0.100723 1.20836 -0.0358634 0.779685 3.37874 0.0973106 1.29386 -0.14879 0.934764 -49.815 2.19163 -16.8769 1.06094 -9.26178 12.5949 -1.83721 3.82752 -0.86802 2.24729 24.9534 2.95362 8.4958 1.52608 5.35051 47.0964 0.922657 15.8737 0.326231 -0.255661 0.295033 5.4083 110.265 2.11986 40.4053 0.733627 -3.17844 0.699863 15.9122 1427.62 -38.9517 481.903 -12.8579 -18.0326 -13.149 164.138 337.637 -32.231 106.009 -10.517 -14.8051 -10.9231 30.928 552.008 1940.96 0.198757 0.0785708 1.26567 0.345317 -0.335731 -1.02996 3.48678 0.0980243 1.17993 -0.0348426 0.761168 3.36569 0.0946967 1.28501 -0.14466 0.925197 -48.404 2.13261 -16.399 1.03248 -8.99821 12.3069 -1.78714 3.74161 -0.844166 2.19712 24.5018 2.87489 8.34051 1.48567 5.2506 45.9336 0.897923 15.4814 0.317481 -0.248303 0.287129 5.27445 108.978 2.06292 39.8783 0.713915 -3.09019 0.681063 15.6709 1387.77 -37.9033 468.453 -12.5119 -17.5494 -12.795 159.558 329.439 -31.3526 103.454 -10.2304 -14.398 -10.6255 30.1964 538.045 1894.43 0.0176216 0.0153809 0.131465 -0.250885 0.076227 -0.0486313 0.304539 0.0501031 0.087314 0.0026986 0.0228709 0.677434 0.248353 0.166627 0.12111 -0.00115857 -5.32355 -0.0939107 -1.70044 0.339448 -0.97105 -9.44513 1.62144 -3.14125 0.961769 -1.79256 -5.50563 -0.676175 -2.04889 -0.647079 -1.37302 3.92597 0.431378 1.19016 0.152262 0.0261837 0.144981 0.308169 22.0321 5.34851 6.07581 1.88404 2.6118 1.79407 1.14095 161.958 2.13797 52.659 0.807406 -6.57706 0.802867 16.6546 -266.911 29.3802 -88.934 10.8878 17.145 10.3569 -29.6524 44.9277 191.912 0.0176964 0.0163737 0.126457 -0.242642 0.0716955 -0.0465194 0.300899 0.0487128 0.0865085 0.00263459 0.0232204 0.689132 0.241444 0.172199 0.117756 0.0050277 -5.14784 -0.0911744 -1.64385 0.330138 -0.938396 -9.15822 1.57652 -3.04579 0.935202 -1.73782 -5.2645 -0.657265 -1.96247 -0.62887 -1.31706 3.85808 0.419407 1.17094 0.148036 0.02555 0.140958 0.304299 22.0758 5.19974 6.12624 1.83163 2.53947 1.74417 1.18274 156.888 2.07596 51.0042 0.784039 -6.39683 0.779673 16.1268 -259.024 28.5666 -86.3055 10.5861 16.6716 10.07 -28.7757 44.0312 188.807 -0.128178 -0.123442 -0.805951 0.452723 0.163561 0.432667 -2.23031 0.0103151 -0.656252 -0.0134601 -0.375437 -5.17449 -0.0589114 -1.63114 -0.108467 -0.904519 34.335 0.86675 11.7853 0.291953 6.92531 17.7812 -2.31146 5.39306 -1.43583 3.59686 -11.2024 0.0132659 -5.49662 -0.692407 -3.6129 -29.0775 0.0484154 -8.96192 -0.0114621 -0.171333 0.0413631 -2.52217 -162.285 -1.29401 -52.186 -0.276636 -2.32266 -0.36212 -16.1395 -1097.46 -21.2483 -373.359 -6.91399 -9.52589 -6.57711 -129.498 524.108 -39.8573 165.623 -13.3497 -24.0355 -13.4745 48.2233 -336.892 -1364.58 -0.125327 -0.121761 -0.781569 0.438374 0.161879 0.419526 -2.17427 0.00999902 -0.640031 -0.0131191 -0.366242 -5.06666 -0.0573052 -1.59785 -0.105469 -0.886648 33.3348 0.842183 11.4424 0.283428 6.72356 17.2504 -2.24778 5.23082 -1.39641 3.48921 -10.9875 0.012819 -5.37587 -0.673159 -3.53178 -28.319 0.0468229 -8.72968 -0.0112255 -0.166848 0.0401169 -2.45789 -158.514 -1.25868 -50.9833 -0.269189 -2.25844 -0.352279 -15.7743 -1065.91 -20.647 -362.628 -6.7183 -9.25169 -6.39091 -125.78 508.785 -38.7617 160.765 -12.9838 -23.3778 -13.1047 46.7957 -327.942 -1329.17 0.0149488 0.0243103 0.0333415 -0.292971 0.0551019 0.257949 0.273798 0.00433048 0.100428 0.0503542 0.0600479 1.09172 -0.0064012 0.411894 0.25806 0.25434 -1.21993 -0.118571 -0.415094 -0.431073 -0.172727 -11.1185 -0.883941 -3.65301 -0.665125 -2.29304 -3.7388 3.2107 -1.37648 1.95023 -0.77192 3.68592 0.0400742 1.31222 0.00284898 0.453906 0.00350752 0.492821 35.6858 -0.136281 12.9341 -0.0458167 5.56277 -0.0252821 5.00177 34.1323 2.26354 11.571 1.17953 8.18158 1.45586 4.0022 -317.168 -18.1446 -104.874 -6.14125 -13.7365 -5.86929 -34.3729 43.89 216.309 0.0163308 0.0279779 0.0286131 -0.281022 0.0464927 0.252826 0.282182 0.00423094 0.102997 0.049043 0.0616256 1.15476 -0.0062148 0.431639 0.251069 0.266037 -1.11448 -0.115101 -0.379489 -0.418763 -0.153021 -10.7377 -0.85858 -3.52745 -0.645984 -2.21471 -3.38692 3.12228 -1.25529 1.89702 -0.700443 3.72579 0.0391456 1.32344 0.00283231 0.442076 0.00346926 0.49519 36.7015 -0.13231 13.2453 -0.0444813 5.41206 -0.0245145 5.08727 31.8373 2.19733 10.7965 1.14565 7.94799 1.41437 3.73721 -307.002 -17.6254 -101.506 -5.96552 -13.3424 -5.70113 -33.2652 43.9364 217.69 0.0917851 0.129777 0.483011 -1.01484 -0.393569 0.284534 1.64582 -0.120789 0.619452 -0.15218 0.458216 5.55364 0.154216 1.8215 0.0882327 1.20672 -19.7699 -1.07691 -6.6406 -0.658972 -3.63609 -38.8199 5.22278 -13.9941 3.98853 -9.4888 26.3673 2.88918 6.70282 1.79264 3.25607 21.9514 -1.0323 7.96474 -0.364571 -1.292 -0.340042 3.07969 175.797 3.26704 58.0307 1.08543 1.91451 1.06808 18.997 609.121 23.4339 204.357 8.42014 14.9909 8.03542 68.8203 -1115.52 87.845 -394.245 29.9968 66.9799 31.0562 -147.678 259.717 1167.47 0.0937457 0.136841 0.459169 -0.976982 -0.399518 0.282552 1.64011 -0.117242 0.615696 -0.147664 0.45371 5.62321 0.150075 1.84572 0.0860337 1.21823 -19.007 -1.04573 -6.38461 -0.639197 -3.49135 -37.5577 5.08431 -13.5431 3.88284 -9.18699 26.1954 2.81289 6.70419 1.74569 3.27856 21.6965 -1.00192 7.86281 -0.353848 -1.25355 -0.329968 3.03459 175.61 3.17928 57.9885 1.05625 1.86662 1.03939 18.9954 587.819 22.7569 197.213 8.17788 14.5444 7.80357 66.4157 -1081.04 85.5305 -382.11 29.2097 65.2163 30.2389 -143.168 255.65 1152.66 -0.025273 -0.023317 -0.187128 0.384863 -0.103968 0.0517073 -0.435684 -0.100536 -0.131897 -0.0867502 -0.0501366 -0.975379 0.10488 -0.244238 0.111254 -0.115563 8.1867 0.429297 2.79744 0.711377 1.68149 14.7229 2.20159 4.88615 1.36494 2.47549 6.95001 -0.0102484 2.20609 -0.029092 1.41434 -5.62774 -0.87441 -1.76761 -0.327803 -0.758283 -0.321526 -0.520383 -30.5246 2.17602 -8.49429 0.706137 2.30793 0.698712 -1.68067 -268.708 -10.0784 -91.2688 -3.60327 -16.1735 -3.06473 -31.5549 422.477 46.5324 140.972 18.7788 29.1345 16.9565 47.0946 -64.6013 -261.705 -0.0247122 -0.023013 -0.181559 0.373837 -0.100521 0.0500618 -0.424786 -0.0977445 -0.12864 -0.0843439 -0.0489924 -0.955423 0.101955 -0.23984 0.108151 -0.113789 7.95097 0.417291 2.71693 0.691528 1.63309 14.3072 2.14014 4.74815 1.32683 2.40534 6.73808 -0.00998653 2.1385 -0.0283119 1.37125 -5.4817 -0.85013 -1.72197 -0.3187 -0.737248 -0.312599 -0.507112 -29.8249 2.11533 -8.30791 0.686444 2.24356 0.679224 -1.65061 -261.058 -9.79661 -88.6709 -3.50258 -15.7223 -2.97904 -30.6572 410.605 45.234 137.01 18.2549 28.3213 16.4833 45.7708 -62.8945 -254.955 -0.227725 -0.00816502 -1.2529 -0.740709 -0.354027 1.32101 -3.7502 0.00858734 -1.26314 -0.0424953 -0.78742 -0.259706 -0.0235561 -0.111069 0.0788382 -0.0516717 55.5485 -0.289557 18.3335 -1.10191 10.5727 -26.6776 -2.26418 -9.48537 -0.350318 -5.89759 25.1238 0.995179 8.35252 0.408146 5.48414 -46.4298 0.0672009 -15.5902 0.0292186 -0.391715 0.0241949 -5.27359 -7.38818 -0.50601 -2.98898 -0.151275 1.69068 -0.147442 -1.36768 -1844.94 4.86098 -611.168 2.41544 22.112 1.72409 -201.144 -721.779 -44.2799 -251.499 -15.0929 -9.73421 -13.8997 -91.0281 -511.264 -1740.39 -0.218236 0.000412086 -1.22699 -0.71328 -0.357942 1.28941 -3.62032 0.00835722 -1.21948 -0.0412548 -0.760386 -0.0732213 -0.0228838 -0.0482136 0.07687 -0.0143078 54.2086 -0.281101 17.892 -1.07085 10.3196 -25.8159 -2.20001 -9.18169 -0.338866 -5.70947 24.9119 0.96846 8.28295 0.398447 5.42986 -44.9311 0.065403 -15.0874 0.0284314 -0.380347 0.0235478 -5.10383 -3.33425 -0.491568 -1.62276 -0.14694 1.64847 -0.143213 -0.90176 -1798.33 4.71647 -595.737 2.34538 21.4873 1.67315 -196.072 -699.605 -43.0275 -243.806 -14.6661 -9.43354 -13.5061 -88.2641 -495.365 -1680.19 0.0277681 0.0190759 0.245361 0.200807 -0.246423 -0.27235 0.498717 0.38003 0.158816 0.0900278 0.090709 0.79659 -0.000193868 0.23588 -0.171417 0.148319 -9.32547 2.71378 -3.03006 0.991545 -2.03176 7.66837 -7.12239 2.36028 -2.60202 1.2678 16.8077 -2.08098 5.64049 -1.58588 3.5859 6.73809 3.43464 2.18533 1.12899 0.822456 1.16705 0.694856 25.2085 0.0024697 7.77586 0.0531137 -3.62765 0.0484986 2.18146 265.635 -50.9202 87.4549 -16.0382 -18.1874 -16.1976 28.4532 219.823 -134.901 69.7921 -49.102 -48.8199 -45.5986 20.8346 80.9835 288.124 0.0265055 0.0173826 0.239635 0.194214 -0.237744 -0.265405 0.480478 0.369531 0.152929 0.087523 0.0872929 0.74986 -0.000208109 0.221116 -0.166711 0.139264 -9.08798 2.63877 -2.95315 0.964043 -1.97987 7.43666 -6.92621 2.28837 -2.53048 1.22865 16.2797 -2.02356 5.46342 -1.54222 3.47408 6.51178 3.33975 2.11145 1.0978 0.799575 1.13481 0.67108 23.9881 0.00198606 7.38622 0.0515067 -3.52805 0.0470192 2.06283 258.682 -49.5126 85.1689 -15.5948 -17.6829 -15.7498 27.7116 213.373 -131.185 67.7367 -47.7495 -47.4777 -44.3427 20.2155 78.3846 278.16 0.356703 -0.180861 1.69431 1.74579 0.228397 -1.64616 6.2436 0.194287 2.05987 0.104912 1.27328 -7.69843 0.00523318 -2.22357 -0.132628 -1.24559 -69.0484 3.0576 -22.8938 3.0741 -12.7738 71.6342 0.407722 21.9087 1.59332 13.0844 -15.1165 -0.874579 -7.74545 -0.894099 -5.3051 82.1043 1.8514 27.2191 0.642709 1.14068 0.565349 8.97896 -243.793 0.109595 -74.1457 0.0339294 -2.8664 0.0441466 -20.0756 2108.69 -56.8543 701.014 -20.8608 -57.039 -19.0894 232.275 2206.3 20.5489 698.631 2.0275 42.8332 3.82305 206.265 960.131 2161.02 0.343021 -0.184386 1.65479 1.68803 0.235333 -1.60367 6.03556 0.188627 1.99109 0.101693 1.23088 -7.66248 0.00508432 -2.22146 -0.129052 -1.24691 -67.2674 2.96991 -22.3037 2.9859 -12.4475 69.4369 0.393331 21.231 1.54591 12.6784 -15.126 -0.850298 -7.67408 -0.869934 -5.24449 79.507 1.7976 26.3572 0.624038 1.10622 0.548853 8.69404 -240.723 0.106477 -73.3273 0.0329639 -2.78902 0.0428911 -19.9366 2052.57 -55.2214 682.363 -20.2621 -55.4001 -18.5412 226.1 2140.4 19.9093 677.687 1.94751 41.574 3.6936 200.023 930.568 2085.98 0.131383 -0.0197602 0.48288 -0.226172 -0.728257 0.602532 2.22757 0.301618 0.878465 0.0845278 0.578081 -0.794599 0.4144 -0.273151 -0.0455016 -0.0115988 -20.3729 2.46286 -6.55855 0.98557 -3.75331 -7.71127 -1.30492 -3.96488 1.99662 -2.61417 52.7776 1.52038 16.8405 0.547903 8.45822 28.2492 2.55268 10.5735 0.924279 0.730711 0.922552 4.30545 -25.1097 8.95017 -8.55332 3.13613 -0.98793 3.10111 -2.99685 645.848 -51.4315 210.485 -15.5689 -19.6966 -15.5288 66.7893 -197.818 -22.9935 -89.9879 -10.1428 33.5751 -6.70689 -45.935 318.225 987.177 0.129935 -0.0138213 0.464503 -0.215758 -0.717557 0.589386 2.18504 0.293456 0.86062 0.0822694 0.566026 -0.656335 0.403202 -0.226773 -0.0441958 0.0122012 -19.7088 2.39646 -6.34345 0.959462 -3.62898 -7.42891 -1.26884 -3.83279 1.94321 -2.52838 51.6737 1.47937 16.4932 0.533506 8.29481 27.6342 2.48361 10.3373 0.899265 0.711181 0.897587 4.20565 -21.9075 8.70832 -7.47954 3.05137 -0.959587 3.01731 -2.63402 625.979 -50.0451 203.991 -15.1495 -19.1755 -15.1104 64.715 -191.2 -22.3581 -87.1271 -9.8636 32.6773 -6.52114 -44.5475 310.873 968.746 -48 -0.135366 -0.139587 -0.892174 0.615917 0.774667 0.129136 -2.42218 0.0799502 -0.833337 0.0972489 -0.500324 -6.15913 0.11064 -2.23737 0.240308 -1.35371 33.39 0.956679 11.7609 0.567436 6.97967 23.6269 1.06367 7.13998 1.13174 4.06211 -56.2105 -2.3763 -19.8852 -0.586807 -12.3082 -32.3094 0.677736 -11.01 0.235664 0.825672 0.225837 -3.83615 -200.93 2.35784 -70.9871 0.815874 5.13422 0.801452 -26.3816 -939.057 -20.8435 -325.341 -7.31875 -13.791 -7.00162 -116.824 681.732 22.4806 213.98 6.94092 24.3829 7.62863 62.2486 -382.513 -1624.12 -0.136495 -0.147588 -0.857249 0.588345 0.773069 0.12009 -2.39846 0.0776197 -0.824757 0.0944193 -0.49526 -6.24512 0.107467 -2.26106 0.233465 -1.3678 32.2751 0.928487 11.3715 0.54983 6.74761 22.7711 1.03253 6.8742 1.09818 3.90841 -55.3721 -2.31167 -19.5753 -0.571899 -12.1123 -31.8002 0.657932 -10.834 0.228789 0.801593 0.219233 -3.77313 -200.912 2.29019 -70.8731 0.792466 4.98798 0.778447 -26.2702 -909.51 -20.2346 -315.146 -7.10501 -13.3739 -6.79709 -113.191 658.992 21.8257 206.75 6.73807 23.6652 7.4063 60.0786 -375.347 -1599.42 -0.000685597 -0.00209593 0.0111064 0.0222619 -0.194026 0.091347 -0.0131454 -0.0510104 -0.00661708 -0.0647088 -0.00605007 -0.0932102 -0.0205201 -0.0251676 -0.0600264 0.0119818 -0.449793 1.0863 -0.114244 0.978128 0.00483064 0.842379 -1.22912 0.286112 -1.51774 0.0309801 13.0336 0.824696 4.00337 0.343209 2.28345 -0.179872 -0.455016 -0.0800608 -0.159596 -0.577261 -0.160265 -0.0396786 -2.99172 -0.432151 -0.873969 -0.180729 -1.26246 -0.170963 -0.213619 13.567 -21.723 3.81 -7.30436 -19.5612 -7.0678 0.784981 23.9857 -23.1676 8.12921 -8.72814 -28.7081 -8.55533 2.79079 -2.16217 -13.6171 -0.000870856 -0.00251934 0.0112576 0.0212087 -0.187875 0.0885569 -0.0146016 -0.0496054 -0.0070457 -0.062928 -0.00625398 -0.100743 -0.0199606 -0.0278497 -0.0583731 0.00961471 -0.446521 1.05608 -0.114148 0.95092 0.00281722 0.810731 -1.19524 0.275381 -1.4758 0.0283893 12.6462 0.801738 3.88369 0.333631 2.21491 -0.191113 -0.442483 -0.0832967 -0.1552 -0.561375 -0.155852 -0.0404276 -3.12136 -0.420367 -0.920754 -0.175784 -1.22768 -0.166288 -0.231471 13.3752 -21.1187 3.76592 -7.10117 -19.017 -6.87117 0.783815 23.1629 -22.5291 7.85059 -8.48751 -27.9149 -8.31948 2.69522 -2.24687 -14.0433 -0.132947 -0.117556 -0.878026 0.401221 0.263071 0.492086 -2.4379 0.173622 -0.786498 0.10786 -0.453211 -5.20886 0.106936 -1.56817 0.108758 -0.873986 31.0191 3.20166 10.3516 2.08734 5.50842 15.312 -1.28028 5.48366 -0.264574 3.28899 -19.3651 2.32552 -5.76425 1.43778 -3.2443 -33.3067 1.52478 -10.8689 0.455189 0.938973 0.496522 -3.4643 -170.052 2.2889 -53.0674 0.721413 2.31532 0.766136 -15.2891 -823.506 -61.4865 -274.93 -21.329 -39.9465 -20.8553 -91.8643 440.319 -23.0645 154.224 -8.18471 -3.36996 -7.96278 56.4903 -403.814 -1575.46 -0.134549 -0.126776 -0.843863 0.379205 0.276677 0.473185 -2.41885 0.168666 -0.780877 0.104746 -0.450444 -5.33489 0.103933 -1.61481 0.105645 -0.90393 29.9919 3.11116 10.0088 2.02843 5.32071 14.6815 -1.24759 5.2629 -0.259851 3.1564 -19.5867 2.25988 -5.85744 1.39712 -3.30643 -32.8289 1.4812 -10.7162 0.442129 0.911801 0.482313 -3.41781 -171.198 2.22459 -53.5492 0.701126 2.249 0.744606 -15.5159 -797.832 -59.7531 -266.358 -20.7278 -38.8218 -20.2674 -88.9993 424.217 -22.4782 148.649 -7.9763 -3.32596 -7.7601 54.4904 -396.707 -1554.57 -0.0133401 -0.0231586 -0.0251713 0.232358 0.0121554 -0.227614 -0.227867 -0.018804 -0.0715589 -0.0424667 -0.0352901 -1.0286 -0.050787 -0.334162 -0.152638 -0.17569 1.05815 0.180242 0.35423 0.533007 0.145023 8.40277 0.396356 2.79862 0.405537 1.73672 -0.921974 -3.48225 0.0713755 -1.06633 0.302591 -2.87526 -0.157541 -0.922168 -0.0484034 -0.357627 -0.0523275 -0.283706 -33.5039 -1.09237 -10.9852 -0.356788 -3.293 -0.372772 -3.5444 -34.0727 -3.93743 -11.4028 -1.45363 -11.6031 -1.3645 -3.84329 228.336 7.7483 76.3279 3.15104 7.88498 2.39031 25.6322 -32.1291 -179.203 -0.0141747 -0.0256134 -0.0213516 0.223338 0.0167708 -0.223036 -0.231624 -0.0182909 -0.0729371 -0.0413268 -0.0363396 -1.06668 -0.0493948 -0.347121 -0.148512 -0.184183 0.961135 0.175113 0.321775 0.518089 0.127322 8.12367 0.385075 2.70549 0.394022 1.67906 -1.06673 -3.38635 0.012345 -1.03721 0.259699 -2.8798 -0.153242 -0.924722 -0.0470833 -0.348026 -0.0508988 -0.285237 -34.0072 -1.06242 -11.1586 -0.347007 -3.20396 -0.362553 -3.60578 -31.661 -3.82542 -10.596 -1.41233 -11.2783 -1.32573 -3.57211 221.18 7.52826 73.9337 3.06184 7.66151 2.32226 24.827 -31.943 -178.894 0.205756 -0.0140143 1.09432 0.701479 0.653172 -1.32545 3.49268 0.0113918 1.11313 0.0537481 0.700479 -0.655756 -0.0371175 -0.309174 -0.00293081 -0.150295 -45.5886 0.929498 -15.49 1.17399 -8.81217 25.2888 2.43787 8.82942 0.74733 5.50124 -46.3781 -0.622146 -15.3781 -0.728756 -9.5718 44.5333 0.103292 14.4178 0.0356904 0.487629 0.0379544 4.52755 -21.7674 -0.801227 -9.21206 -0.273635 -0.0692913 -0.260612 -4.30358 1423.4 -17.1257 481.517 -7.64985 -21.8007 -6.1283 165.036 684.407 47.4372 235.561 16.3691 15.9385 15.4954 83.2106 504.921 1573.53 0.19826 -0.018316 1.0688 0.678301 0.642933 -1.29159 3.38108 0.0110724 1.07732 0.0522405 0.678083 -0.73883 -0.0361077 -0.334411 -0.00293097 -0.166441 -44.4312 0.903544 -15.0964 1.14124 -8.58938 24.5238 2.36989 8.56339 0.726055 5.33595 -45.3773 -0.605978 -15.0469 -0.709626 -9.36389 43.1771 0.100399 13.9773 0.0346913 0.473969 0.0368931 4.38833 -23.3498 -0.779428 -9.68654 -0.266191 -0.0691277 -0.253527 -4.42836 1386.28 -16.6465 468.956 -7.4368 -21.1914 -5.95705 160.727 664.341 46.1158 228.668 15.9131 15.4873 15.0635 80.7833 489.923 1523.02 -0.00427541 -0.0118243 0.0171217 0.0441001 -0.251033 0.107863 -0.0791669 -0.0265425 -0.0277087 0.0139446 -0.00949568 -0.528683 -0.0828583 -0.178307 0.124432 -0.0670544 -0.653858 0.274469 -0.184792 -0.246851 -0.142713 1.64711 0.527744 0.534943 -0.74144 0.309389 17.9319 0.024077 6.31524 0.125696 3.97294 -1.06966 -0.237203 -0.368865 -0.0920182 0.122743 -0.0878653 -0.130779 -17.3063 -1.7897 -5.81631 -0.619608 2.67965 -0.615575 -1.97431 18.4587 -5.0601 5.54611 -0.898134 4.66605 -1.21029 1.43674 46.402 10.073 15.2133 3.52647 -13.7786 3.50275 4.90989 -12.7616 -80.0824 -0.00485762 -0.0131972 0.0181221 0.0414059 -0.241316 0.104107 -0.0832116 -0.0258345 -0.0290305 0.0135407 -0.0104978 -0.550778 -0.0805965 -0.185632 0.120986 -0.0725733 -0.663379 0.266623 -0.188933 -0.240302 -0.144441 1.57393 0.513002 0.510917 -0.721406 0.295248 17.3382 0.0233676 6.10799 0.122102 3.84346 -1.09556 -0.230874 -0.377248 -0.0895534 0.119186 -0.0855151 -0.133418 -17.6207 -1.74085 -5.92018 -0.602692 2.60542 -0.598769 -2.00819 18.4652 -4.91538 5.566 -0.871654 4.54221 -1.17514 1.45539 44.6011 9.79171 14.6196 3.42807 -13.4064 3.405 4.71616 -12.9025 -80.776 0.176598 0.0702388 1.11038 0.240407 0.0881584 -1.06089 3.11145 -0.00201341 0.92289 0.0430454 0.547614 3.09054 -0.0310256 0.663964 0.222894 0.266122 -42.4019 0.82072 -14.5769 0.35831 -8.0066 8.61814 -0.0598072 2.94445 0.0302006 1.56034 -6.33161 2.35823 -2.05537 1.53046 -1.52939 41.0482 0.0150122 12.692 0.00387104 0.430163 -0.017477 3.58162 100.965 -0.662281 25.7351 -0.238546 4.87271 -0.258481 3.2304 1215.08 -13.1907 414.201 -3.92282 -4.9396 -4.53381 143.667 231.145 -0.671057 78.3878 -0.156387 1.01681 -0.182393 27.0308 481.166 1703.54 0.173517 0.072539 1.07658 0.237356 0.0786583 -1.02998 3.04211 -0.0019231 0.902888 0.0419356 0.535805 3.09788 -0.0301578 0.676381 0.216967 0.277202 -41.1819 0.798914 -14.1581 0.348934 -7.77504 8.44645 -0.0578683 2.88532 0.0297646 1.5305 -5.89933 2.29585 -1.91271 1.49009 -1.43563 40.0674 0.0149195 12.3921 0.00387261 0.419004 -0.0168976 3.49931 100.203 -0.643747 25.6968 -0.231884 4.74311 -0.251283 3.36318 1180.8 -12.8416 402.523 -3.81935 -4.81212 -4.4137 139.621 225.985 -0.647191 76.6326 -0.150293 0.996083 -0.175534 26.4218 469.283 1664.41 -0.00340968 -0.00297292 -0.0251919 0.0481129 -0.0149624 0.00988821 -0.0589269 0.0305577 -0.0113005 0.109867 -0.00417217 -0.130943 -0.0488367 -0.0287909 0.316078 -0.0324691 1.0201 -0.241051 0.337891 -0.676416 0.13256 1.81129 -2.07303 0.607078 -0.840604 0.254013 1.08081 -1.13531 0.182519 -0.0575181 -0.0475458 -0.759658 0.261544 -0.18234 0.0743579 0.941106 0.0947184 -0.0138654 -4.25869 -1.05173 -1.1009 -0.388621 6.80013 -0.323273 -0.153169 -31.0342 4.84885 -10.3351 1.79459 13.6709 1.64569 -3.48051 51.1853 -38.8449 17.143 -12.958 -15.6549 -12.7198 5.74084 -8.6933 -37.1242 -0.00342421 -0.00316522 -0.0242296 0.0465299 -0.0140794 0.00946616 -0.058223 0.029704 -0.0113008 0.1068 -0.00424695 -0.133213 -0.0474782 -0.0299661 0.307258 -0.0327547 0.986373 -0.23435 0.326692 -0.65758 0.127784 1.75623 -2.01527 0.588626 -0.817208 0.24601 1.03371 -1.10365 0.171762 -0.0559448 -0.049639 -0.746524 0.254238 -0.179959 0.07228 0.914839 0.0920724 -0.0143933 -4.26734 -1.02247 -1.11276 -0.377809 6.61036 -0.314283 -0.163147 -30.0616 4.71407 -10.0108 1.7447 13.2902 1.59994 -3.37119 49.6721 -37.7626 16.6362 -12.5969 -15.2192 -12.3654 5.5711 -8.51987 -36.5238 -0.163316 -0.145419 -1.13957 0.366391 1.35047 0.255507 -2.83574 -0.0252782 -0.956602 0.0697175 -0.538721 -6.06298 0.126949 -2.32859 0.134044 -1.46364 48.5866 -0.21334 16.6818 -0.446979 9.77166 14.4133 3.039 4.86786 1.75145 3.2122 -92.0527 -0.39003 -30.2718 -0.667797 -18.9358 -36.9448 -0.27187 -12.4476 -0.130127 0.53664 -0.0706279 -4.25241 -189.809 2.57678 -69.7488 0.905179 2.73217 0.885908 -27.392 -1553.41 0.616653 -528.57 -0.717001 4.84806 0.516765 -183.492 425.062 64.2642 144.085 25.6885 37.8273 23.4166 50.3789 -427.891 -1693.44 -0.158326 -0.140346 -1.10868 0.357073 1.31102 0.24893 -2.75271 -0.0245549 -0.928596 0.0677853 -0.522891 -5.87229 0.123419 -2.2564 0.130312 -1.41844 47.2477 -0.207201 16.2219 -0.434265 9.50241 14.0282 2.95448 4.73786 1.70285 3.12614 -89.4191 -0.379065 -29.4054 -0.649016 -18.3942 -35.8787 -0.264123 -12.0884 -0.126435 0.521788 -0.0686004 -4.12974 -184.057 2.50513 -67.6496 0.879999 2.65612 0.861268 -26.576 -1510.37 0.595862 -513.922 -0.698087 4.7081 0.501161 -178.406 413.523 62.4762 140.174 24.9736 36.7767 22.7651 49.0115 -415.636 -1644.44 0.0023255 0.00383275 0.0051976 -0.0446404 0.00410437 0.0405519 0.0425681 -0.0496066 0.0252789 -0.0691896 0.0185769 0.171875 -0.0294707 0.0837832 -0.16591 0.0581559 -0.190299 0.656579 -0.13351 1.01611 -0.0864526 -1.69413 1.06207 -0.489675 0.766934 -0.273977 -0.268669 -4.46039 -0.460838 -1.0696 -0.306142 0.572952 -0.440621 0.289874 -0.153135 -0.613913 -0.139213 0.162131 5.61564 -0.632887 2.44223 -0.225589 -3.561 -0.167597 1.19142 5.32557 -12.3651 3.1008 -4.25903 -19.1338 -4.23634 1.92142 -48.3271 20.0199 -14.7053 7.42963 14.4379 7.00693 -3.95037 6.82178 33.7881 0.00253493 0.00438844 0.00447353 -0.0428193 0.00291062 0.0397369 0.0438237 -0.0482315 0.0253949 -0.0672635 0.0185568 0.181335 -0.0286542 0.0862134 -0.161299 0.0594033 -0.174103 0.638449 -0.12614 0.988064 -0.0817855 -1.63611 1.03283 -0.472393 0.745836 -0.264127 -0.223355 -4.33696 -0.435418 -1.03991 -0.290032 0.578728 -0.428406 0.289102 -0.148891 -0.596823 -0.135353 0.160086 5.76568 -0.615352 2.47666 -0.219339 -3.46204 -0.162951 1.1926 4.9723 -12.0237 2.94574 -4.14142 -18.6057 -4.11936 1.84475 -46.7779 19.4689 -14.2274 7.22504 14.0407 6.81402 -3.81716 6.82526 33.9763 -0.0976814 -0.136396 -0.546419 1.0406 0.82689 -0.446748 -1.74997 0.151152 -0.656233 0.175991 -0.471822 -5.82948 -0.184232 -1.81616 -0.101566 -1.07802 22.3811 1.40514 7.48103 0.997615 4.06638 39.8091 -5.1624 15.008 -3.74746 10.5475 -55.082 -2.71411 -16.9838 -0.834091 -9.69859 -23.3335 1.29885 -8.44499 0.416471 1.49939 0.445397 -3.2656 -184.453 -3.89787 -58.8794 -1.20146 -2.19714 -1.22093 -17.9294 -689.738 -30.3574 -230.649 -10.0785 -22.1497 -10.4546 -77.319 1143.98 -86.373 416.906 -28.4986 -62.115 -30.0193 163.651 -276.028 -1234.73 -0.0994147 -0.143124 -0.520969 1.00217 0.820597 -0.440189 -1.7408 0.146766 -0.651267 0.17082 -0.466822 -5.88823 -0.179258 -1.83947 -0.0989947 -1.09246 21.5489 1.36489 7.20279 0.968482 3.91034 38.5222 -5.02551 14.5298 -3.64837 10.2169 -54.1068 -2.64263 -16.6978 -0.813659 -9.54104 -23.0353 1.26111 -8.32807 0.40432 1.45524 0.432414 -3.21478 -183.959 -3.7926 -58.7915 -1.16905 -2.14135 -1.18799 -17.9499 -666.266 -29.489 -222.798 -9.79047 -21.5053 -10.1559 -74.6861 1108.76 -84.0976 404.16 -27.7524 -60.4849 -29.2301 158.704 -271.465 -1217.8 -0.0261161 -0.019056 -0.227658 -0.178409 0.243893 0.243973 -0.445669 -0.311744 -0.0859719 -0.0136802 -0.0557542 -0.771258 0.2376 -0.257378 0.359843 -0.170964 9.98997 -2.17693 3.64188 -0.421522 2.24348 -6.80717 11.2626 -2.92684 5.27342 -1.57085 -16.2666 3.16656 -5.58353 3.49362 -3.40009 -5.73716 -2.69245 -1.38023 -0.965246 -0.129495 -0.915719 -0.0997052 -23.868 4.9438 -7.96585 1.55936 7.49034 1.5503 -2.64738 -328.227 46.8067 -116.479 13.9792 8.48482 15.3012 -43.6858 -195.162 213.435 -77.8952 74.1406 99.4951 70.6382 -34.8464 -65.7452 -248.951 -0.0244941 -0.0163583 -0.223599 -0.171455 0.233625 0.238483 -0.425561 -0.303032 -0.0809845 -0.0132519 -0.0526257 -0.704633 0.23103 -0.235139 0.349876 -0.157148 9.76181 -2.11597 3.55726 -0.409456 2.19119 -6.57968 10.9504 -2.83256 5.1275 -1.51918 -15.6975 3.07859 -5.38921 3.39659 -3.28203 -5.51119 -2.61721 -1.31948 -0.938267 -0.125482 -0.890118 -0.0893304 -22.2628 4.8071 -7.43003 1.51625 7.28286 1.50745 -2.46869 -320.184 45.4959 -113.603 13.5876 8.24135 14.8728 -42.5938 -189.003 207.519 -75.482 72.0862 96.7422 68.6809 -33.7929 -63.3448 -238.678 0.189345 0.00656451 1.03347 0.577473 0.620728 -1.26378 3.11871 -0.0306441 1.08102 0.0337169 0.680973 0.210037 -0.0438048 0.199368 -0.0360739 0.165905 -45.8164 0.420238 -15.1679 0.968537 -8.7891 20.7978 2.47032 7.24244 0.659185 4.48872 -43.8159 -0.399317 -14.3594 -0.817636 -8.83268 38.6138 -0.250103 13.2184 -0.0860141 0.312351 -0.0817409 4.63275 5.99315 -0.940341 4.77528 -0.301606 -0.772858 -0.323958 3.43052 1521.67 -8.02394 505.105 -3.40857 -19.5589 -2.79646 166.948 562.69 47.2497 193.316 15.398 14.558 14.4041 68.2273 425.212 1447.18 0.181588 -0.000217482 1.0118 0.556014 0.61443 -1.23276 3.0118 -0.029805 1.04423 0.0327328 0.657991 0.0625173 -0.0426164 0.146616 -0.0352412 0.132929 -44.7047 0.408282 -14.8002 0.941298 -8.57717 20.1246 2.40084 7.00943 0.639601 4.34478 -42.9884 -0.388868 -14.0907 -0.796331 -8.66584 37.3765 -0.243255 12.7964 -0.0836584 0.30329 -0.0795043 4.48578 2.78488 -0.914831 3.62901 -0.293429 -0.755025 -0.315165 2.99755 1483.08 -7.79451 492.301 -3.31189 -19.0077 -2.71669 162.72 545.379 45.9223 187.386 14.9651 14.1312 13.9989 66.1451 412.063 1397.63 0.00800672 0.00712262 0.0596104 -0.119588 0.0334274 -0.0196468 0.146449 0.0357026 0.0591881 0.118939 0.0302841 0.313135 -0.180627 0.0852811 0.11146 0.0475967 -2.25435 -0.153018 -0.722426 -0.550789 -0.407116 -4.56393 -2.56649 -1.65843 -1.36437 -0.949718 -2.25579 0.191128 -0.715094 0.265432 -0.465588 1.99065 0.32399 0.758983 0.128902 1.07602 0.137629 0.317363 10.0785 -3.82808 2.95523 -1.31895 2.36713 -1.2691 0.718288 64.1082 3.04806 20.9143 1.08062 10.6085 0.681344 6.69805 -130.803 -49.8273 -46.3786 -17.7804 -26.6384 -17.3984 -17.4236 23.9974 92.2508 0.00822157 0.00795063 0.0570485 -0.115365 0.0308543 -0.0186042 0.146339 0.0347287 0.0588763 0.115675 0.0302502 0.326224 -0.175625 0.0901757 0.108405 0.0506397 -2.17474 -0.148678 -0.696611 -0.535466 -0.392221 -4.42034 -2.49537 -1.60672 -1.3265 -0.919852 -2.13715 0.185862 -0.676546 0.258194 -0.441437 1.97118 0.315151 0.74996 0.125378 1.0465 0.133866 0.312647 10.2612 -3.72209 3.0274 -1.28243 2.30225 -1.23395 0.749773 62.0088 2.96173 20.2256 1.05006 10.3134 0.661792 6.47503 -126.856 -48.4466 -44.9852 -17.2877 -25.899 -16.9162 -16.9041 23.6551 91.4735 0.232224 -0.0983324 1.0299 0.941249 0.974667 -1.30699 4.06925 -0.0456606 1.29327 0.127457 0.810555 -4.16967 0.00465952 -1.48223 0.200303 -0.893564 -41.951 0.52431 -13.8559 1.39481 -7.66737 38.6366 2.22159 11.9652 1.94418 7.18854 -63.6458 0.12385 -21.5071 -0.328903 -13.2605 53.531 -0.304939 17.3145 -0.101755 1.26199 -0.134769 5.43638 -131.88 0.0977385 -45.9474 0.038974 4.17018 0.0262095 -16.483 1280.95 -7.40856 424.751 -3.522 -25.0324 -2.75506 139.997 1190.14 52.2032 379.917 16.3806 45.3881 16.1232 114.599 626.11 1475.7 0.224325 -0.098759 1.0039 0.911522 0.952097 -1.27155 3.94253 -0.0444334 1.2528 0.123761 0.785269 -4.11924 0.00452749 -1.46288 0.194579 -0.881869 -40.8288 0.509013 -13.4855 1.3549 -7.46358 37.4806 2.15775 11.6054 1.88836 6.97195 -62.0095 0.12019 -20.9542 -0.320017 -12.9189 51.9155 -0.296876 16.7908 -0.0990694 1.2255 -0.131155 5.27118 -129.57 0.0949691 -45.1229 0.0378702 4.05101 0.0254659 -16.1762 1246.04 -7.18942 413.178 -3.41906 -24.315 -2.67393 136.185 1155.19 50.7063 368.735 15.9093 44.0874 15.6596 111.207 607.515 1428.81 0.238272 -0.618223 0.621412 4.88855 5.37551 -4.27497 3.93304 0.22722 1.40863 0.229911 0.910043 -27.3031 0.0181793 -9.06953 -0.10771 -5.49952 -26.8582 7.12434 -8.43843 6.05713 -4.51644 167.106 4.14903 55.6476 0.194068 34.4492 -390.003 -0.282215 -128.366 -2.12946 -77.3723 49.4282 1.92894 17.3163 0.63153 1.97042 0.682684 6.31916 -891.146 0.310048 -296.537 0.20245 -2.51468 0.160221 -98.543 858.238 -149.806 275.36 -52.5004 -126.577 -48.6872 84.715 4290.5 84.9928 1432.76 26.8637 16.9279 28.9076 479.415 554.28 -152.941 0.210686 -0.655533 0.657511 4.71321 5.32024 -4.19096 3.64807 0.220947 1.31082 0.223359 0.849258 -27.7312 0.0173662 -9.21372 -0.105519 -5.58547 -27.2502 6.9278 -8.58366 5.88698 -4.62039 161.843 4.02944 53.893 0.181814 33.3661 -382.7 -0.276476 -125.979 -2.07626 -75.934 46.5826 1.87569 16.3435 0.614084 1.91431 0.663837 5.97908 -892.228 0.294722 -296.925 0.194642 -2.46226 0.153492 -98.6902 858.67 -145.673 275.807 -51.0528 -123.02 -47.3436 85.0646 4161.65 82.5669 1389.71 26.0928 16.3493 28.0843 464.996 526.544 -232.051 -49 -0.104077 -0.108347 -0.657848 0.555066 -0.0585031 0.410137 -1.86419 0.103425 -0.630736 0.0546005 -0.371364 -4.79093 0.105722 -1.68033 -0.0314023 -1.05028 24.6087 1.30773 8.56422 0.755397 4.8846 21.2974 -1.62499 7.44749 -0.833578 4.34482 3.90859 -1.50076 0.708952 -0.767776 0.10564 -24.8748 0.893005 -8.38221 0.286674 0.45594 0.291665 -2.85988 -156.403 2.25861 -53.9577 0.749266 -0.721614 0.742401 -19.2202 -691.984 -26.6712 -237.798 -9.54498 -16.4913 -9.08306 -83.892 614.562 -29.5098 212.383 -9.93315 -13.7312 -9.62417 76.0566 -294.543 -1254.83 -0.105365 -0.115491 -0.630884 0.530706 -0.0399731 0.39413 -1.84963 0.100465 -0.625657 0.0529691 -0.368591 -4.87757 0.102702 -1.70701 -0.0307151 -1.06528 23.7642 1.27011 8.27249 0.732885 4.71608 20.5354 -1.58166 7.18319 -0.812554 4.18935 3.19096 -1.46016 0.485141 -0.747686 -0.020227 -24.5153 0.867418 -8.26017 0.278446 0.442253 0.283298 -2.81759 -156.813 2.19407 -54.0462 0.727825 -0.705575 0.721154 -19.217 -669.783 -25.9063 -230.196 -9.2715 -16.005 -8.82271 -81.227 594.245 -28.7247 205.39 -9.66863 -13.3904 -9.3686 73.571 -289.313 -1237.4 -0.000358223 -0.00109201 0.00577651 0.0116295 -0.101057 0.0475236 -0.00687853 4.50096e-05 0.000707472 -0.00859995 0.00181218 -0.0486276 -0.171961 -0.0221871 -0.189483 -0.0203604 -0.234003 0.244806 -0.100845 0.125505 -0.0450617 0.440009 0.661757 0.154745 0.0963633 0.105063 6.78826 1.22897 2.69093 0.53185 1.82685 -0.0941627 0.000226316 -0.00473815 0.00766368 -0.0769062 0.0113349 0.0166924 -1.56141 -3.61378 -0.646471 -1.2261 -3.98206 -1.19153 -0.298655 7.05879 -4.88199 2.81218 -1.70432 -2.49434 -1.8479 1.23334 12.5283 12.6887 4.34678 5.90254 1.91078 5.77054 1.56703 -1.13214 -7.11789 -0.000457257 -0.0013186 0.00586129 0.0110745 -0.097843 0.0460686 -0.00765906 3.85907e-05 0.000361307 -0.00836884 0.00156363 -0.0526765 -0.167197 -0.0233748 -0.184234 -0.0208812 -0.232422 0.237967 -0.0996879 0.121981 -0.0448146 0.423386 0.643292 0.148962 0.0936074 0.101225 6.58618 1.19484 2.61168 0.517068 1.77341 -0.100209 0.000173951 -0.00751739 0.0074351 -0.0748393 0.0110039 0.0152429 -1.63152 -3.51367 -0.666429 -1.19214 -3.87175 -1.15852 -0.303056 6.9614 -4.7456 2.76704 -1.65672 -2.4243 -1.79632 1.21012 12.0968 12.3347 4.19787 5.73807 1.8562 5.60975 1.51388 -1.17791 -7.34932 -0.138188 -0.121894 -0.918239 0.401691 0.390638 0.458759 -2.53362 0.130758 -0.858095 0.0758443 -0.497878 -5.39928 0.0672169 -1.85442 -0.0153142 -1.00201 32.4418 2.6285 10.6873 1.72108 5.66964 15.3275 -0.95426 5.06189 -0.636573 3.22187 -28.5802 1.71155 -9.67316 1.05086 -5.72568 -34.6127 1.13364 -11.6648 0.357788 0.646761 0.388975 -3.97583 -176.249 1.43122 -59.9406 0.451448 -0.362892 0.494573 -20.7947 -861.294 -51.551 -285.081 -17.7632 -33.594 -17.3768 -93.5727 440.741 -16.7983 146.161 -5.31057 -10.5169 -5.55047 48.07 -419.637 -1635.98 -0.13977 -0.131289 -0.882738 0.379401 0.401254 0.440638 -2.51308 0.126966 -0.850894 0.0736 -0.494119 -5.52644 0.065295 -1.89537 -0.0150455 -1.02973 31.3716 2.55356 10.3338 1.67212 5.47666 14.6916 -0.930513 4.85097 -0.621758 3.0901 -28.568 1.66261 -9.6656 1.02073 -5.72365 -34.1094 1.10068 -11.4937 0.34737 0.627527 0.377686 -3.91652 -177.362 1.39027 -60.2804 0.438514 -0.356207 0.480439 -20.8865 -834.514 -50.0873 -276.206 -17.2588 -32.6418 -16.8833 -90.6525 424.531 -16.384 140.774 -5.18094 -10.279 -5.41395 46.289 -412.191 -1613.96 -0.0235597 -0.0410011 -0.0387043 0.401589 -0.0195977 -0.39083 -0.402595 -0.0190944 -0.126282 -0.0391456 -0.0741359 -1.82201 -0.0962828 -0.587899 -0.200248 -0.364564 1.61809 0.101113 0.418663 0.177335 0.150704 14.521 -0.0341886 4.85939 -0.154707 3.09155 1.19223 -1.69222 0.0609493 -0.395294 -0.015694 -5.08065 -0.160373 -1.62827 -0.0519981 -0.332225 -0.0501688 -0.500089 -59.3567 -2.07075 -19.3756 -0.675039 -4.32671 -0.675821 -6.19206 -52.0028 -2.23361 -14.7336 -0.751458 -3.90287 -0.858538 -3.23145 394.577 0.349596 132.316 0.0598402 -1.88729 -0.270471 44.5351 -56.7766 -317.015 -0.0250721 -0.0454324 -0.0320174 0.385818 -0.010156 -0.383106 -0.409546 -0.0185776 -0.128825 -0.0381223 -0.0757282 -1.89124 -0.0936426 -0.611555 -0.194875 -0.378491 1.45151 0.0980406 0.366329 0.172052 0.121913 14.0354 -0.0338746 4.69671 -0.151036 2.98873 0.853365 -1.6458 -0.0433283 -0.384911 -0.0773761 -5.09128 -0.156032 -1.63368 -0.0505908 -0.323533 -0.0488111 -0.503118 -60.2861 -2.01397 -19.6977 -0.656529 -4.21059 -0.657294 -6.30741 -47.9219 -2.16585 -13.4421 -0.728561 -3.78671 -0.832826 -2.84532 382.151 0.328551 128.147 0.0540673 -1.84603 -0.266835 43.1301 -56.4694 -316.602 -0.28066 0.0314463 -1.55923 -1.13662 0.0355352 1.4956 -4.75924 -0.0752998 -1.59033 -0.12799 -0.959136 1.45798 0.0213658 0.257262 -0.133271 0.137791 64.9832 -2.35751 21.5399 -2.172 12.3113 -40.963 -1.07131 -13.5199 0.0296218 -8.29855 -2.2422 -2.77204 -0.220394 -2.40673 0.244164 -60.6616 -0.649249 -20.2648 -0.223699 -1.13017 -0.220451 -6.77641 48.2629 0.46232 11.1598 0.158688 -2.86095 0.160187 0.484569 -2029.23 45.896 -675.223 17.2493 41.4477 15.3241 -224.296 -1108.49 -24.8944 -367.408 -6.55262 -3.43016 -7.08127 -120.894 -687.665 -2101 -0.269294 0.0398681 -1.52539 -1.09765 0.0193214 1.45954 -4.59744 -0.0732194 -1.53627 -0.124413 -0.92653 1.61821 0.0207972 0.317017 -0.129453 0.174173 63.3858 -2.29193 21.0111 -2.11135 12.0112 -39.6983 -1.03979 -13.1019 0.0303156 -8.04247 -1.64127 -2.69415 -0.0341453 -2.33893 0.346108 -58.7314 -0.631313 -19.62 -0.21752 -1.0986 -0.214361 -6.56081 51.2572 0.450017 12.2946 0.154466 -2.77897 0.155927 0.952556 -1977.4 44.618 -657.988 16.7697 40.2885 14.8974 -218.578 -1075.53 -24.1729 -356.476 -6.35945 -3.3088 -6.87398 -117.291 -666.534 -2028.84 0.0060488 0.0102816 0.0130743 -0.11128 -0.00628644 0.106504 0.110943 -0.0337924 0.0322861 -0.0300865 0.020236 0.463578 -0.14294 0.138723 -0.152343 0.0849248 -0.473631 0.201735 -0.18479 0.0271971 -0.13469 -4.1767 -0.700849 -1.31896 -0.634201 -0.778549 0.505529 2.87298 0.102958 2.05636 -0.0356562 1.49447 -0.298667 0.457226 -0.116061 -0.265764 -0.104498 0.123797 15.2154 -3.08118 4.73331 -1.07969 -3.2822 -1.01019 1.35386 13.1361 -3.72251 4.89051 -1.07033 -0.47184 -1.08605 2.00562 -117.859 -13.5392 -37.9355 -5.07402 -12.4207 -4.77553 -11.7494 17.8033 89.837 0.00663692 0.0118295 0.0111294 -0.106624 -0.00915306 0.104432 0.1146 -0.032841 0.0336448 -0.0292374 0.0210417 0.490322 -0.138996 0.148091 -0.148127 0.0905276 -0.430984 0.19652 -0.169774 0.0267016 -0.124899 -4.03183 -0.681331 -1.27267 -0.61641 -0.751077 0.600503 2.79409 0.136496 2.00001 -0.012773 1.51302 -0.290257 0.464627 -0.112803 -0.258263 -0.101557 0.127113 15.649 -2.99618 4.88753 -1.0499 -3.19138 -0.982313 1.41167 12.2214 -3.62636 4.5704 -1.04286 -0.463581 -1.05825 1.88785 -114.054 -13.1623 -36.7037 -4.93297 -12.0725 -4.64268 -11.3631 17.844 90.4887 -0.18802 -0.074046 -1.19044 -0.280904 0.0766728 1.05654 -3.31223 -0.0292091 -1.09864 0.0293187 -0.66265 -3.25571 -0.0157298 -1.2186 0.121651 -0.697056 45.4617 -1.24205 15.0363 -0.517471 8.14314 -10.0647 0.145717 -3.04413 0.441 -1.50408 -5.75423 -2.41382 -2.2663 -1.24873 -1.45399 -43.6949 -0.291499 -14.5315 -0.107689 0.202427 -0.0591362 -4.83343 -106.336 -0.351511 -38.353 -0.147418 2.59186 -0.0333503 -14.8016 -1302.79 21.0622 -432.777 7.38488 7.84334 7.38947 -142.816 -269.896 2.13891 -84.4838 0.153151 7.31843 0.767373 -24.5079 -512.18 -1810.61 -0.184635 -0.0762579 -1.15446 -0.276767 0.0817312 1.02574 -3.2375 -0.0284534 -1.0739 0.0284672 -0.647734 -3.2589 -0.0153307 -1.21609 0.11824 -0.696522 44.1586 -1.20883 14.605 -0.503783 7.90783 -9.85402 0.141449 -2.98238 0.428665 -1.47581 -5.8599 -2.34994 -2.29215 -1.216 -1.46708 -42.6429 -0.283914 -14.1819 -0.104878 0.196441 -0.0576398 -4.71725 -105.436 -0.342573 -37.975 -0.14362 2.51916 -0.0326398 -14.6216 -1266.12 20.4998 -420.593 7.1876 7.63718 7.19198 -138.793 -263.691 2.07524 -82.5647 0.147138 7.11324 0.744654 -23.9678 -499.461 -1768.6 -0.0542003 -0.0363561 -0.472428 -0.395428 0.465426 0.529042 -0.923097 -0.184197 -0.296219 -0.0456647 -0.166585 -1.52658 -0.362211 -0.494437 -0.0446423 -0.28705 19.214 -1.41271 6.62723 -0.807321 4.25751 -14.8763 1.74652 -4.90425 -0.478915 -2.8024 -33.7785 3.50834 -11.2301 2.48386 -6.528 -11.8423 -1.58457 -3.85862 -0.528282 -0.400525 -0.529105 -1.21858 -48.8636 -7.8037 -15.9889 -2.59023 -0.973075 -2.59973 -5.11939 -585.397 27.8378 -200.29 9.18508 15.2515 9.36074 -69.6448 -420.294 31.0607 -139.224 8.82475 -10.5715 10.9209 -45.8488 -135.19 -536.761 -0.0513007 -0.031858 -0.462538 -0.381347 0.44655 0.516138 -0.885455 -0.179042 -0.283963 -0.0443634 -0.159519 -1.40903 -0.352062 -0.455604 -0.0433388 -0.263963 18.7448 -1.37302 6.46484 -0.784415 4.15241 -14.4039 1.69857 -4.74823 -0.464922 -2.71261 -32.6218 3.41061 -10.8451 2.41497 -6.30264 -11.41 -1.54023 -3.71676 -0.513498 -0.389117 -0.514295 -1.17301 -45.8875 -7.58505 -15.0041 -2.51764 -0.944677 -2.52688 -4.79621 -570.424 27.0555 -195.16 8.92682 14.8182 9.09769 -67.8572 -407.487 30.2087 -134.979 8.58342 -10.2647 10.6211 -44.4484 -130.546 -516.282 0.125176 0.120496 0.785822 -0.448345 -0.105207 -0.452288 2.1782 -0.0505197 0.588713 0.00602925 0.344188 5.05177 -0.0724686 1.53076 0.112805 0.871439 -33.4766 -0.923593 -11.1786 -0.334976 -6.47647 -17.6088 0.111455 -5.40236 -0.192236 -3.58171 7.22443 0.273753 3.8776 0.870347 2.75263 28.3987 -0.398648 8.29918 -0.123268 0.105511 -0.16399 1.99897 158.444 -1.4511 49.6626 -0.548501 2.41189 -0.488287 14.4279 1070.02 22.3903 357.371 7.44542 10.3602 7.15847 119.76 -519.021 -3.33266 -165.227 3.98314 -7.92583 0.0643602 -49.8502 329.03 1332.62 0.122421 0.118927 0.761973 -0.43409 -0.105208 -0.43858 2.12373 -0.0490772 0.574418 0.00589697 0.33589 4.94799 -0.0703948 1.50049 0.109686 0.854617 -32.4998 -0.89743 -10.8525 -0.32524 -6.28716 -17.0822 0.109401 -5.23967 -0.186052 -3.47437 7.12256 0.266163 3.80274 0.846118 2.69593 27.6601 -0.387244 8.08581 -0.11973 0.102874 -0.159308 1.94945 154.794 -1.40954 48.5348 -0.532835 2.34519 -0.474308 14.1119 1039.22 21.757 347.084 7.23481 10.0625 6.95595 116.312 -503.83 -3.21837 -160.375 3.87967 -7.68813 0.0702588 -48.3758 320.308 1298.14 -0.00272719 -0.00772268 0.0125155 0.0113724 -0.0942594 0.0380624 -0.0503341 -0.0199575 -0.0144276 -0.0293743 -0.00488011 -0.342657 -0.0882035 -0.113187 -0.12067 -0.0605016 -0.479933 0.149134 -0.19198 0.119 -0.173312 0.424497 0.0355269 0.137652 -0.498703 0.105928 6.58229 0.0189628 2.22407 0.0224066 1.35828 -0.679262 -0.177661 -0.205931 -0.0624766 -0.262242 -0.0625488 -0.0554384 -11.158 -1.89514 -3.69964 -0.639553 -2.59815 -0.651683 -1.22283 13.6414 -2.79739 5.16425 -0.843723 -2.21706 -0.834425 2.14093 12.0416 0.725767 3.94673 0.927118 -9.45438 0.794902 1.27684 -8.098 -51.1497 -0.00306445 -0.00850661 0.0130442 0.0101738 -0.0900239 0.0365474 -0.0526097 -0.0194101 -0.0152574 -0.0285806 -0.00548949 -0.354608 -0.0857661 -0.117213 -0.117366 -0.0631336 -0.483141 0.144965 -0.192215 0.11562 -0.17195 0.395925 0.0343344 0.128208 -0.485082 0.099572 6.34313 0.0183518 2.14345 0.02162 1.30919 -0.693071 -0.172789 -0.211156 -0.0607629 -0.255155 -0.0608323 -0.0575826 -11.3097 -1.84277 -3.75106 -0.62188 -2.52702 -0.633675 -1.24045 13.5746 -2.7192 5.12588 -0.820098 -2.15406 -0.811064 2.11718 11.3881 0.701697 3.73026 0.900125 -9.19615 0.771579 1.20542 -8.16372 -51.4275 0.0860642 0.122162 0.439669 -0.974479 -0.122495 0.147983 1.54395 -0.111696 0.482005 -0.0693528 0.24464 5.23132 0.132638 1.39335 0.0816571 0.614742 -17.9891 -1.11293 -5.86345 -1.005 -2.90046 -37.2748 6.05943 -13.808 3.85939 -9.03523 8.39383 2.70632 0.771351 2.30847 -0.49378 20.5958 -0.954074 6.59516 -0.314848 -0.561941 -0.328828 1.99215 165.631 2.81278 47.9165 0.926155 1.77295 0.872215 11.0429 554.182 24.0599 182.242 8.3998 21.9821 8.46304 59.0457 -1071.11 104.376 -385.661 33.2386 64.8819 35.6127 -148.033 243.695 1097.2 0.0880604 0.129146 0.417313 -0.938006 -0.135492 0.149623 1.53997 -0.108406 0.48169 -0.0671394 0.245825 5.30372 0.129091 1.42739 0.0796337 0.641427 -17.2814 -1.08079 -5.63095 -0.975679 -2.77729 -36.0606 5.89762 -13.3639 3.75714 -8.74705 8.70448 2.63499 0.931907 2.24717 -0.370499 20.3688 -0.925909 6.52792 -0.305519 -0.543786 -0.319083 1.97608 165.598 2.73753 48.1117 0.901359 1.72883 0.848927 11.2473 534.523 23.3664 175.752 8.15835 21.3428 8.21961 56.9254 -1037.96 101.6 -373.797 32.3606 63.1739 34.668 -143.525 239.987 1083.85 0.00541648 0.00496295 0.0393592 -0.0810661 0.0232362 -0.0129489 0.0934103 0.0330934 0.0289141 0.031458 0.000565361 0.207816 -0.301967 0.0839547 -0.285478 0.0510674 -1.72169 -0.0777411 -0.535103 -0.382482 -0.287557 -3.101 -1.93997 -0.980825 -1.02819 -0.487632 -1.55284 2.02542 -0.802316 1.28494 -0.574454 1.20673 0.286788 0.384494 0.12434 0.273255 0.126322 0.115395 6.5058 -6.29022 2.4756 -2.02299 -5.94643 -2.07507 1.03087 56.5076 1.84502 18.0288 0.494652 8.49792 0.53825 5.49133 -88.9821 -38.0438 -28.767 -15.362 -20.3071 -14.1418 -8.97423 13.853 56.0278 0.00530428 0.0049181 0.038166 -0.0787248 0.0224399 -0.0125327 0.0911426 0.0321741 0.0282212 0.0305847 0.000617479 0.203976 -0.293562 0.0822672 -0.277532 0.0500361 -1.67164 -0.0755615 -0.519494 -0.371824 -0.279119 -3.01307 -1.88593 -0.95298 -0.999544 -0.47372 -1.50462 1.96907 -0.778315 1.24919 -0.557461 1.17601 0.278822 0.374756 0.120885 0.265669 0.122813 0.112511 6.36526 -6.11515 2.42023 -1.96668 -5.78092 -2.01732 1.0067 54.8883 1.79332 17.5114 0.480772 8.26114 0.52316 5.33321 -86.4748 -36.9842 -27.956 -14.9342 -19.7413 -13.748 -8.72091 13.4921 54.6127 0.273812 -0.00507176 1.57642 1.05487 -0.223669 -1.45134 4.50439 0.00478125 1.4749 0.108365 0.893749 -0.359393 -0.0542175 -0.24865 0.120468 -0.210743 -69.9206 1.6253 -22.9103 1.98757 -13.287 37.9841 0.733771 12.993 -0.631235 8.08657 15.3398 1.4217 4.7142 1.87307 2.12804 55.7473 0.0440238 18.3696 0.00851666 0.944138 0.0160447 5.97394 -13.095 -1.16481 -7.13216 -0.378044 2.58045 -0.3813 -4.23591 2322.61 -34.0192 765.714 -12.0093 -41.1219 -11.0301 249.557 1027.6 18.0968 348.812 4.3903 -6.54004 4.63435 120.5 613.756 2042.34 0.261262 -0.0179403 1.54639 1.01487 -0.196218 -1.41883 4.33892 0.00463945 1.42046 0.105271 0.860808 -0.628792 -0.0527602 -0.33493 0.116831 -0.260913 -68.2909 1.57978 -22.3781 1.93171 -12.9805 36.7402 0.710754 12.569 -0.616647 7.82384 14.1691 1.38144 4.33428 1.81906 1.91864 53.8695 0.0427276 17.7494 0.00825427 0.917229 0.0155723 5.77125 -18.7311 -1.1335 -8.93527 -0.367889 2.50254 -0.371056 -4.78617 2265.18 -33.0655 746.809 -11.673 -39.9647 -10.7208 243.413 995.73 17.5476 338.011 4.25224 -6.41045 4.49006 116.781 594.021 1967 -0.0140504 -0.0125071 -0.105086 0.210737 -0.0582762 0.0335467 -0.256945 -0.0324011 -0.0754678 -0.0319334 -0.0170096 -0.54958 -0.255852 -0.1583 -0.330675 -0.0550119 3.97445 0.185962 1.33065 0.203892 0.709925 8.04279 -0.253759 2.56364 -0.0512941 1.39519 3.93304 0.457357 1.36213 -0.278941 0.850088 -3.49238 -0.295654 -1.07557 -0.0892825 -0.293483 -0.0694929 -0.298276 -17.6858 -5.43098 -5.36864 -1.82519 -7.01876 -1.78853 -1.444 -113.026 -3.78281 -37.9553 -1.49674 -4.1399 -1.51035 -12.7498 230.511 -3.5163 74.8691 -3.22416 -0.0070477 -2.69197 23.6333 -42.0996 -161.848 -0.014417 -0.0139354 -0.100599 0.203323 -0.053811 0.0317547 -0.25666 -0.0315265 -0.0756726 -0.0310836 -0.0179278 -0.572026 -0.248822 -0.166477 -0.321586 -0.0610344 3.83465 0.180628 1.28375 0.19805 0.683999 7.7903 -0.247289 2.4826 -0.0502666 1.35035 3.72689 0.444724 1.29198 -0.271393 0.807065 -3.4574 -0.287672 -1.06652 -0.0868772 -0.285668 -0.0676363 -0.297039 -17.9954 -5.28175 -5.48657 -1.77504 -6.82584 -1.7394 -1.49296 -109.335 -3.67458 -36.7147 -1.45414 -4.02156 -1.46737 -12.3318 223.566 -3.42944 72.6063 -3.13883 -0.0142682 -2.62122 22.9141 -41.4917 -160.443 0.258673 -0.108816 1.1508 1.06632 0.906289 -1.35957 4.53265 -0.0255594 1.3289 0.0997476 0.817941 -4.61476 -0.00961914 -1.83733 -0.0709505 -1.20507 -46.8761 0.72113 -15.3447 1.62642 -8.29821 43.771 1.93491 13.689 1.48339 8.12357 -59.1966 0.372946 -20.4246 -0.0563169 -12.636 59.6269 -0.117669 18.3066 -0.0749636 1.03521 -0.116962 5.04502 -145.963 -0.20254 -54.994 -0.0687413 -1.53823 -0.0526396 -22.5584 1431.33 -11.0311 471.811 -5.52286 -29.3522 -4.07342 153.581 1348.3 47.1874 433.153 15.9538 36.6474 14.5491 132.062 697.407 1646.02 0.249862 -0.10934 1.12177 1.03268 0.886262 -1.32283 4.3914 -0.024908 1.28694 0.096823 0.792154 -4.56003 -0.00934775 -1.81072 -0.0690173 -1.18624 -45.6224 0.700213 -14.9348 1.57991 -8.07816 42.462 1.87905 13.2778 1.44048 7.8789 -57.7059 0.362228 -19.909 -0.0551833 -12.3162 57.8265 -0.114965 17.7506 -0.0730582 1.00503 -0.113874 4.88946 -143.43 -0.196826 -53.9721 -0.0668018 -1.49627 -0.0511556 -22.0994 1392.33 -10.7084 458.961 -5.36296 -28.5115 -3.95464 149.403 1308.72 45.8295 420.412 15.4935 35.5915 14.129 128.158 676.687 1593.68 -0.0554813 -0.239025 -0.909361 0.27476 1.12715 0.652338 -0.941226 -0.177524 -0.284752 -0.0831277 -0.0423861 -10.356 -0.382666 -3.59335 -0.230331 -2.06478 38.4456 -0.162171 12.7723 1.38569 8.00098 9.39508 6.0305 3.16042 3.00353 1.39514 -81.5098 0.100005 -28.3159 0.607366 -17.6798 -11.9386 -1.50142 -3.73872 -0.493266 -0.709052 -0.488711 -1.08211 -335.893 -8.29758 -115.081 -2.77815 -5.04579 -2.79751 -40.4962 -1219.62 2.16815 -405.858 1.89921 -31.4914 0.865868 -134.885 241.247 104.083 81.1057 38.8076 52.2144 35.0578 26.7712 -134.5 -1179.53 -0.054999 -0.235161 -0.88216 0.265243 1.10098 0.633122 -0.924342 -0.172719 -0.279918 -0.0808906 -0.0429833 -10.1318 -0.372312 -3.51482 -0.224124 -2.02018 37.3497 -0.157944 12.4081 1.34785 7.77322 9.10499 5.86673 3.06286 2.9218 1.35011 -79.4588 0.0972029 -27.6013 0.590689 -17.2325 -11.6879 -1.46078 -3.66174 -0.479915 -0.689969 -0.475485 -1.06095 -328.01 -8.07306 -112.369 -2.70297 -4.90981 -2.72181 -39.5349 -1185.43 2.11295 -394.477 1.84894 -30.6318 0.843571 -131.102 234.102 101.257 78.7037 37.7539 50.7937 34.1059 25.9767 -131.47 -1151.59 +1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 6.82082 75.558 1130.38 3.7543 377.735 2.60159 227.282 708.186 3.76996 238.087 1.31154 5.3991 1.36466 80.6997 9277.1 8.79038 3099.12 2.94312 10.508 2.91447 1037.51 -8047.16 -80.6115 -2687.36 -27.0391 -70.2548 -26.5647 -899.108 6874.29 175.051 2319.75 62.547 129.692 61.9564 792.829 6312.43 35078.4 9.07817 21.5767 -17.7163 19.2161 -36.0833 9.50274 82.4132 0.378989 27.5003 0.296424 16.6666 465.554 0.148808 155.274 0.252925 93.388 313.868 5.45895 104.871 3.39856 64.9239 369.258 3.88638 123.48 4.33286 74.3833 1302.01 3.80092 434.858 2.47532 261.553 748.161 3.44052 249.653 1.11069 2.69099 1.14623 83.3946 10045.1 3.21079 3350.3 1.0439 5.45729 1.08425 1118.05 -5560.59 -96.7124 -1857.94 -33.3145 -60.21 -32.7292 -622.219 7095.69 74.681 2372.8 25.9121 83.2605 25.3364 796.021 6791.94 38367.8 8.34989 21.4804 -21.702 18.1332 -34.3754 11.7956 69.7207 0.0379915 23.2734 0.21755 14.0452 461.406 0.0584731 153.974 0.577297 92.6135 470.976 1.09499 157.518 1.51571 95.1392 328.812 2.42867 110.719 2.29965 67.8179 1181.67 0.986426 396.217 2.00442 239.881 582.16 0.317225 194.331 0.103269 1.81652 0.100326 64.9608 9911.18 1.25602 3307.43 0.411565 12.4006 0.429819 1104.96 -10221.1 -23.7634 -3418.45 -8.39113 -32.894 -7.85833 -1147 5962.42 44.0395 2007.7 15.9211 41.7 14.764 682.645 4860.97 32169.5 8.50678 21.5678 -20.8079 18.0509 -35.3966 11.6089 72.3653 0.0311681 24.161 0.148448 14.58 465.171 0.0417005 155.206 0.370962 93.2962 432.968 2.02002 145.177 2.39613 87.9422 325.836 4.90539 108.911 3.50042 65.6802 1252.92 4.18559 418.577 4.02373 252.37 615.596 0.26514 205.532 0.0892271 1.26282 0.0895989 68.7335 10032.7 0.899389 3347.46 0.310263 8.00083 0.31849 1117.96 -9009.16 -42.0323 -3020.82 -14.0737 -49.8585 -13.9072 -1018.46 5881.65 88.547 1965.94 30.8695 63.1859 29.9864 658.859 5236.74 33662.2 8.88963 21.5706 -18.6875 18.8352 -35.8183 10.0705 79.0255 0.269777 26.4669 0.263336 16.0472 465.292 0.189032 155.31 0.349965 93.5274 349.224 3.86444 117.13 2.96705 71.775 354.764 3.06524 118.517 4.30347 71.651 1282.95 0.606733 428.58 1.78953 258.129 702.508 2.39821 235.281 0.807793 2.34096 0.814815 79.1724 10036.6 4.07754 3350.14 1.38604 7.54895 1.36527 1119.76 -6526.15 -72.2169 -2188.87 -22.9031 -55.4468 -24.0344 -738.518 6682.04 57.7343 2232.3 19.16 81.0567 19.2354 747.416 6245.04 36770 8.78792 21.6715 -19.1096 17.8588 -36.6598 11.1111 77.2276 0.184298 25.8181 0.292361 15.6294 469.653 0.139435 156.779 0.584005 94.3001 365.177 2.2489 122.366 1.72086 75.1754 318.938 1.63951 106.554 1.97166 64.1938 1343.94 7.87845 448.306 5.68984 269.672 678.67 1.6196 226.887 0.548912 2.56925 0.545222 76.0671 10178.1 3.02177 3397.64 1.01493 12.6562 0.993059 1135.88 -6978.4 -42.9756 -2338.37 -14.621 -32.885 -14.2282 -787.576 5695.85 29.2798 1902.93 9.56777 35.2115 9.87979 637.202 5964.1 36270.2 8.57126 21.5176 -20.2996 18.8473 -36.4047 11.4339 73.4664 0.107844 24.6679 0.170497 14.9443 463.008 0.282877 154.665 0.360751 93.1367 412.073 1.77098 138.707 2.39774 84.2869 355.221 4.71338 118.799 3.92319 71.7868 1325.3 0.766534 442.995 2.42188 267.336 629.7 0.924361 211.435 0.306968 1.46137 0.320876 71.5145 9962.83 6.08684 3328.02 2.13055 7.7625 2.09158 1114.09 -8364.9 -35.9502 -2815.7 -12.8047 -48.6731 -12.1094 -956.571 6694.97 88.8345 2239.04 29.6548 73.9416 29.9329 751.337 5397.32 34015.5 8.68738 20.883 -21.313 19.6564 -34.0921 12.0501 75.4706 0.320461 25.3656 0.423179 15.5166 436.1 0.512785 145.749 0.462811 87.7359 454.245 3.44733 151.768 4.10355 91.7879 386.375 12.3434 131.928 9.26773 81.3727 1162.27 0.887012 390.276 1.67367 235.948 655.642 2.78397 220.36 0.992544 3.67632 1.03394 74.6685 9107.09 10.7085 3043.68 3.5307 9.6649 3.52145 1019.82 -9681.35 -73.4731 -3234.64 -24.3165 -87.4591 -23.6358 -1083.21 7594.74 242.628 2593.23 93.4017 182.17 89.1079 906.989 5695.81 32912.8 8.88726 21.4817 -18.8397 19.0387 -35.0694 9.95552 78.9835 0.100136 26.4637 0.403244 16.0296 461.463 0.0463147 154.123 0.724312 92.7154 354.935 0.945181 119.408 1.9192 73.8898 362.472 4.52031 121.384 3.68824 73.79 1229.86 1.86347 411.451 3.59339 248.114 701.947 0.889936 235.19 0.307487 3.58374 0.29082 79.1944 9913.01 0.994917 3310.82 0.337729 15.5595 0.3384 1107.9 -6686.88 -17.8069 -2249.61 -6.22946 -36.1572 -6.07581 -763.702 6901 86.0608 2310.99 29.0788 70.2192 28.8146 777.397 6238.39 36448 8.85551 20.9604 -20.5783 19.1728 -33.138 11.6017 78.42 0.397046 26.3551 0.591422 16.0971 439.339 0.256048 146.849 0.481701 88.379 423.465 2.66449 141.729 2.99435 86.5991 367.596 12.1698 124.705 9.39843 76.6795 1098.13 7.35266 367.813 5.3271 221.601 694.449 3.51604 233.388 1.22935 5.23734 1.2886 79.0654 9208.73 5.36687 3078.02 1.73028 10.0967 1.76061 1031.71 -8714.17 -54.8306 -2916.53 -17.7868 -61.6186 -18.2601 -980.175 7047.85 233.329 2390.95 86.0413 180.194 84.2878 825.369 6149.7 34453 8.60726 20.8375 -21.8853 19.1315 -33.469 12.4884 74.0849 0.357841 24.9489 0.457737 15.1619 434.2 0.40039 144.943 0.439226 87.0949 478.966 3.65397 160.722 3.23546 97.504 366.014 11.4707 123.452 7.8533 76.5065 1120.17 1.40609 374.496 1.77765 225.409 637.668 3.08003 214.742 1.1546 3.93986 1.15411 73.0698 9047.64 8.34312 3020.25 2.66986 9.15236 2.74761 1009.68 -10482.3 -79.9682 -3517.44 -25.805 -70.809 -25.2406 -1188.27 7002.38 219.451 2361.82 83.4582 150.245 79.6457 806.386 5488.57 32167.7 8.26363 21.471 -22.1293 18.0515 -35.139 12.3372 68.2876 0.0166374 22.7873 0.179346 13.7288 461.005 0.0601076 153.718 0.524162 92.3926 489.707 1.23022 163.417 1.8075 98.2847 325.858 4.62303 108.897 4.62651 65.9297 1234.75 1.79686 412.715 3.97162 248.863 564.303 0.137485 188.305 0.0458134 1.48205 0.0502254 62.9046 9898.25 1.29057 3300.49 0.429902 11.2543 0.431122 1100.88 -10836.9 -27.224 -3616.31 -9.02716 -39.9988 -8.86018 -1208.09 5882.25 83.4528 1965.76 28.226 83.5157 27.4335 658.548 4663.19 31480.9 9.02092 21.2084 -18.9831 19.1193 -34.1695 10.3612 81.3771 0.233268 27.353 0.37512 16.5948 449.796 0.35605 150.032 0.423853 90.1782 360.358 2.42295 121.741 2.58328 75.7884 365.548 6.36127 123.158 4.6381 75.7658 1167.55 0.157447 389.499 1.77777 233.997 734.097 2.1043 246.749 0.697062 3.38393 0.728513 83.6454 9539.46 7.55126 3181.93 2.57031 8.98924 2.56622 1062.04 -6840.72 -45.9951 -2311.03 -15.5405 -49.0388 -15.5501 -790.548 6989.02 121.623 2354.69 43.3786 88.6773 42.1955 802.132 6622.23 36603.1 8.77429 21.0281 -20.3511 20.5414 -32.6079 9.79667 76.9882 0.41331 25.7702 0.620366 15.6344 442.181 0.00242333 147.852 0.418274 88.9206 414.166 3.1622 138.413 3.25116 84.3004 421.951 6.9903 142.747 5.80199 88.3782 1063.27 1.05124 359.156 2.6746 217.434 675.516 3.6265 226.115 1.24317 5.44327 1.26974 76.0093 9298.22 0.050958 3109.04 0.0166354 8.7955 0.0197619 1042.74 -8428.72 -64.3541 -2816.84 -22.4697 -66.1646 -21.5318 -943.876 8667.47 143.591 2932.23 55.2809 119.181 52.1648 1006.83 5927.18 34042.7 8.44299 21.6032 -21.1539 17.1296 -36.122 12.7214 71.2841 0.0462392 23.8318 0.128673 14.4348 466.697 0.128065 155.827 0.290891 93.8969 447.488 1.3902 149.41 2.39914 90.4443 293.424 2.86048 98.5312 2.79516 59.7374 1304.8 0.762991 435.917 1.80361 263.055 601.851 0.390397 201.212 0.132761 1.08639 0.138592 67.4693 10082.1 2.76662 3366.36 0.92775 6.28416 0.954031 1125.92 -9466.13 -29.4082 -3160.6 -9.93853 -50.7512 -9.65067 -1057.04 5026.23 48.999 1687.8 17.1635 47.8801 15.9877 570.651 5081.42 33268.1 +2 -0.856132 0.593222 -2.86084 -7.10128 -5.05555 5.20314 -15.1809 -1.74794 -5.09676 -0.922509 -3.11508 25.6236 0.0564101 8.08493 0.369188 4.59873 107.382 -9.90739 34.9552 -3.02748 21.3336 -273.599 10.2632 -98.7453 3.6802 -64.7675 364.475 -3.72898 109.016 -0.937594 60.8223 -201.891 -15.6904 -67.6831 -5.57495 -8.4059 -5.32775 -22.8246 830.091 1.34722 266.963 0.384199 8.20031 0.463011 82.4416 -3022.97 176.62 -993.467 59.5287 46.6855 59.417 -322.765 -7905.97 174.567 -2791.24 44.1184 40.8778 44.6917 -1037.95 -2386.62 -5066.67 -0.415392 -0.0863898 -2.48114 -1.05812 -0.193004 2.3989 -7.40521 -0.226942 -2.6064 -0.292859 -1.63393 -3.63047 -0.294446 -2.06445 -0.225302 -1.81027 99.4404 -4.60228 33.6304 -3.23186 19.6776 -40.2384 7.69593 -13.8542 3.4016 -8.1649 12.978 -1.25502 3.60182 -0.632706 1.53621 -99.0097 -2.19854 -34.3276 -0.661159 -2.86202 -0.723256 -12.2477 -114.426 -6.22308 -56.1204 -2.30945 -4.77729 -2.30853 -30.6041 -2989.06 82.2452 -1006.66 30.6947 56.0654 28.2291 -342.557 -1147.65 136.59 -392.517 49.9429 57.4611 46.9742 -137.383 -1176.7 -3557.93 -0.650386 0.170817 -3.97733 -5.46557 1.09449 5.167 -11.8086 -1.10853 -3.89171 -0.432113 -2.31295 7.37135 -0.588144 2.28237 -0.230152 1.30972 140.927 -12.4958 46.1611 -6.3034 29.2526 -210.054 -5.27575 -71.5975 -0.806413 -43.6764 -78.986 0.406385 -25.9383 0.395995 -15.5089 -160.801 -10.3099 -53.2154 -3.34954 -4.11558 -3.3701 -17.4909 238.574 -12.6648 75.7695 -4.08338 -4.92272 -4.25336 22.7725 -3745.08 199.668 -1234.91 63.0991 98.1558 65.3903 -403.172 -6054.61 -122.621 -2050.71 -50.3346 -39.1776 -38.5961 -705.068 -1946.37 -4890.06 0.589611 -0.197384 2.97496 2.58925 0.709016 -3.03521 9.84637 0.254868 3.09377 0.475591 1.88385 -8.47978 0.0810535 -3.38074 0.142032 -2.32618 -129.125 3.41208 -44.8577 3.69038 -25.9606 93.9026 8.58736 35.1421 3.24433 22.76 -48.7454 0.0377734 -14.5273 0.698805 -10.9826 123.324 2.15052 39.5549 0.710374 4.0994 0.721787 12.1628 -273.223 1.72952 -103.012 0.597945 2.93694 0.535028 -42.3891 4203.41 -70.7913 1442.11 -24.2948 -75.5793 -24.1119 507.947 2554.13 162.005 923.919 60.8358 64.7845 55.741 356.591 1372.99 3951.96 0.0703289 0.0646839 0.537519 -1.17573 0.357282 -0.115403 1.19654 0.0414824 0.364365 0.0420674 0.105283 2.79018 -0.17309 0.775071 -0.263131 0.0728101 -22.3693 -0.794083 -7.73378 -1.95751 -4.39253 -42.4462 -2.85529 -14.1433 -1.67547 -8.12113 -25.2931 -4.61187 -8.57553 -3.57032 -5.64036 15.2681 0.355074 4.79879 0.126466 0.368298 0.11284 1.39748 90.2671 -3.73048 26.7559 -1.30277 -5.65117 -1.29729 6.63451 698.186 17.609 238.959 6.09664 42.0195 5.95554 83.6398 -1149.29 -57.3081 -383.351 -20.519 -34.3594 -20.1622 -127.861 173.177 758.51 -0.250285 -0.251407 -1.58621 1.00606 0.542972 0.745062 -4.44988 -0.103329 -1.6651 -0.00105809 -1.16653 -10.846 -0.256584 -4.19959 -0.151131 -3.16795 59.2849 0.670055 19.4689 1.34064 10.6477 37.8987 -0.425871 13.3439 -0.883175 7.57182 -38.8966 -1.56935 -12.9834 -1.30737 -8.76041 -59.3367 -0.98608 -21.4264 -0.356793 -0.0753151 -0.352105 -8.26101 -350.933 -5.58221 -129.634 -1.97282 -3.34798 -1.93852 -51.5729 -1661.83 -18.6515 -549.619 -8.65126 -29.7597 -7.03756 -179.632 1070.74 -4.93753 370.57 -2.35074 -12.3052 -1.85397 132.697 -703.308 -2927.6 -0.0728875 -0.126811 -0.123262 1.23998 -0.0986532 -1.15469 -1.28106 -0.073445 -0.469906 -0.150303 -0.277916 -5.49637 -0.14635 -2.0596 -0.630249 -1.22194 4.71099 0.724329 1.70869 0.624379 0.752059 44.2893 1.67115 14.5359 0.950459 8.85373 7.23322 -8.99893 3.1683 -7.36103 1.83044 -16.8868 -0.658862 -6.01131 -0.211953 -1.34216 -0.224544 -2.25763 -178.672 -3.18931 -64.516 -1.01645 -13.7325 -1.11464 -24.856 -135.038 -14.1189 -47.7356 -4.68177 -12.1438 -5.22322 -17.834 1186.43 31.8778 391.72 10.8571 19.4189 10.7256 127.973 -197.866 -1026.12 0.193582 0.278439 1.04852 -2.08572 -1.94969 1.08145 3.31847 -0.0516178 0.895812 -0.00711169 0.47202 11.9827 -0.177516 3.33029 -0.0409443 1.75565 -42.5688 -0.822275 -14.24 -1.49332 -8.3037 -78.6205 1.94966 -26.4074 1.02035 -15.9419 141.956 -3.68437 47.5855 -4.84965 27.2208 42.6652 -0.421552 12.4535 -0.143405 -0.027951 -0.160789 2.95691 386.758 -3.74095 114.724 -1.47428 -0.780578 -1.41989 28.6648 1296.19 18.5487 434.502 6.69047 32.8277 6.74411 147.278 -2222.68 26.9151 -745.489 11.5349 11.0482 8.35666 -251.412 487.593 2416.8 0.0844311 0.0531042 0.628908 -0.713998 0.50795 -0.473369 1.46697 0.110369 0.595694 0.191145 0.158293 2.21795 -0.700966 0.681787 -0.584136 -0.0799802 -26.8079 0.324089 -8.62295 -1.24798 -5.03427 -28.0693 -5.08673 -10.7866 -3.31919 -6.67087 -34.6342 2.344 -12.5542 2.06605 -9.19634 19.1162 0.985877 7.31666 0.428719 1.69628 0.420126 3.11381 69.4762 -14.611 21.9776 -5.02099 -12.1739 -4.95071 6.50817 857.035 -4.73927 279.229 -1.5884 29.1791 -1.24799 88.8344 -827.612 -108.8 -306.222 -39.4398 -71.8606 -40.5623 -124.689 221.426 807.136 -0.787774 0.832453 -2.3433 -3.38866 -2.47718 2.12554 -14.0023 -0.492647 -5.20742 -0.448932 -3.45125 35.765 0.154005 11.4334 0.212655 6.43914 88.2944 -3.37644 27.1921 -2.43369 13.4055 -129.032 1.5645 -44.7885 -2.91006 -29.2497 173.747 0.0196146 60.284 -0.194625 37.3873 -186.663 -4.45717 -67.1272 -1.64066 -4.30744 -1.59507 -25.6503 1152.44 3.34684 373.909 1.13035 5.17115 0.972881 118.019 -2495.16 61.3964 -792.099 19.9681 41.3527 18.9338 -238.678 -3684.89 14.4682 -1264.04 12.8577 -67.902 6.26775 -444.176 -2211.9 -3636.71 -0.0921567 -0.16063 -0.162342 1.57119 -0.0864317 -1.44229 -1.63219 -0.144681 -0.613214 -0.257508 -0.339434 -6.73372 0.00205138 -2.54076 -0.371725 -1.49969 6.68142 1.3973 2.25853 1.50582 0.834615 60.2484 1.78512 19.6611 0.604963 11.8864 5.72835 -11.6182 3.02292 -10.2435 1.78298 -21.6808 -1.31782 -7.85912 -0.415597 -2.33487 -0.500374 -3.05297 -211.713 0.00186887 -76.8438 -0.0374128 -7.86888 -0.0951294 -29.884 -206.238 -29.1865 -69.4852 -9.65377 -31.4733 -9.10843 -23.4853 1732.7 53.3469 572.894 14.487 26.3656 15.2988 188.525 -255.993 -1245.14 0.622134 -0.295606 2.91901 2.82962 1.0927 -3.03971 10.7097 0.448069 3.36367 0.427468 2.03956 -12.3193 0.131696 -4.6492 -0.04803 -3.22322 -127.767 5.19928 -42.396 4.29375 -23.9318 108.27 11.5099 34.7449 5.55688 21.6913 -73.1433 0.147558 -25.2958 -0.184549 -16.8505 138.272 4.07927 44.4735 1.39071 3.9641 1.31589 13.6379 -385.056 2.62586 -139.724 0.921486 -1.13066 0.899854 -54.3172 4194.32 -103.122 1397 -32.0771 -84.5257 -32.2093 462.609 3107.04 252.66 1014.04 89.3465 128.533 82.3857 321.115 1586.86 3737.49 0.0137433 0.0360737 -0.0533561 -0.259142 1.50432 -0.706356 0.227139 0.000308665 0.0758657 0.0352547 0.0352092 1.54908 -0.158481 0.512488 0.0189375 0.252471 2.36147 -0.938579 0.72114 -1.63481 0.512888 -9.35581 1.48075 -3.17757 -0.722814 -2.14343 -105.72 -0.0817556 -34.9887 0.19447 -21.2373 2.81549 0.00277935 0.940098 0.00257933 0.293797 0.00252209 0.315784 49.8905 -3.40058 16.5488 -1.14162 0.425516 -1.14006 5.47156 -78.3866 20.7045 -24.6776 6.9943 36.0808 6.69122 -7.31418 -253.33 25.5318 -85.5797 8.97837 -14.2468 8.56665 -29.2539 31.0215 210.495 -0.426067 0.0236366 -2.25367 -1.4323 -1.1745 2.57254 -7.68704 0.0960807 -2.93649 -0.00754447 -1.88303 1.00259 -0.221953 -0.132435 -0.405111 -0.349982 85.5633 1.83125 25.0628 1.35915 12.3366 -54.7691 9.27382 -22.3585 6.0775 -14.9689 80.2643 0.264876 26.4359 0.322859 15.5282 -104.016 0.767349 -38.144 0.413168 -0.227884 0.305715 -15.1292 31.895 -4.69886 0.737505 -1.78414 -8.58175 -1.80858 -6.30386 -2436.39 -40.2234 -750.135 -10.6893 -31.6228 -10.4489 -210.409 -1570.72 168.198 -603.877 54.1323 109.554 58.2179 -257.097 -1251.1 -3376.02 -0.0174024 -0.0412 0.144942 0.419319 -2.84762 1.24522 -0.305388 -0.0715672 -0.131564 -0.114357 -0.098295 -1.73272 -0.0232124 -0.725733 -0.24359 -0.531775 -5.89945 0.82031 -2.15862 0.907197 -1.40991 17.2268 -0.912286 5.84455 -1.38703 3.9423 185.71 -0.791024 58.7176 -1.23212 34.2819 -4.01934 -0.635144 -1.60285 -0.219569 -1.0142 -0.233841 -0.709011 -54.6536 -0.488213 -21.3523 -0.154225 -5.13946 -0.19339 -9.1898 180.09 -16.2359 63.992 -5.01421 -17.9912 -5.63522 24.0863 530.795 -15.8085 179.912 -6.44812 -26.0586 -6.67834 61.9062 -47.0225 -268.435 0.28239 0.293442 1.86593 -1.17747 -2.03719 -0.165541 4.76843 -0.0738214 1.54597 -0.0486702 0.869995 12.6786 0.0718515 3.74496 0.099974 1.78254 -78.9435 -2.88164 -25.8667 -3.2431 -14.5639 -40.3391 4.06766 -13.9505 2.78599 -9.40778 147.174 -0.400433 49.8287 -1.01549 29.3513 60.3897 -0.610216 19.7825 -0.21515 -0.374586 -0.226973 6.35855 410.846 1.5898 126.629 0.421111 2.24511 0.432348 35.2179 2504.95 63.552 825.969 20.8821 73.081 21.2327 269.254 -1036.49 66.3093 -354.984 22.236 44.4317 21.9646 -124.186 679.826 3129.19 +3 -0.635088 1.85601 -0.365118 -8.84895 -10.4586 5.50054 -11.2614 -0.563553 -3.93619 -0.806978 -2.47706 80.1686 0.19229 26.4062 0.11656 16.1885 13.7048 -8.79543 1.33127 -9.56974 -0.287023 -340.934 -20.0511 -116.773 -7.99316 -70.401 754.004 4.74973 239.749 6.09728 141.406 -149.765 -5.13977 -51.5855 -1.60604 -7.32301 -1.74981 -18.3023 2597.1 4.55627 859.239 1.49841 3.22742 1.51667 282.089 -385.811 163.88 -68.0512 63.9204 178.308 53.0974 19.2056 -9851.67 -415.107 -3357.31 -134.216 -191.386 -144.838 -1172.16 -1770.42 1049.07 -0.351263 -0.0745546 -2.07348 -0.805986 -0.839254 2.34878 -6.26197 0.155292 -2.13822 0.032101 -1.22362 -3.13311 -0.319506 -0.556424 -0.331389 -0.321989 83.102 -1.09084 27.9017 -1.2405 16.1852 -30.6502 -2.15215 -7.91042 -2.35656 -3.74499 56.4333 -1.6619 19.0254 -0.800764 11.7937 -83.7243 1.23563 -28.4416 0.579554 0.0733661 0.451166 -9.88571 -98.7501 -6.7447 -22.6879 -2.37239 -7.00049 -2.14651 -0.885081 -2497.95 13.5186 -837.193 7.0317 17.5893 5.09161 -282.353 -874.179 -48.3414 -248.741 -10.7692 -50.3053 -13.5134 -52.4729 -995.037 -3013.66 0.0741862 -0.00899981 0.467808 -0.0433111 0.614754 -0.601781 1.34695 0.168463 0.341776 -0.033951 0.172093 -0.388372 0.217513 -0.360896 -0.359728 -0.191727 -16.5757 1.51486 -6.11535 0.710768 -3.98475 -1.66454 2.31388 -0.57429 1.10315 -0.0019873 -44.3648 1.50923 -15.4619 0.340183 -9.17361 18.3418 1.55745 5.14284 0.547405 -0.286223 0.474243 1.06754 -12.5697 4.69187 -9.18439 1.58763 -7.76402 1.48834 -6.39828 440.49 -24.2839 157.401 -7.31995 -11.0023 -7.58704 59.504 -47.9789 44.2954 -16.3837 15.7552 21.0105 14.4992 -6.07305 222.013 595.07 -0.436805 0.133087 -2.13333 -1.72118 -1.68192 2.69574 -7.29455 -0.175776 -2.49906 -0.294432 -1.66754 5.71751 0.0463947 1.48032 -0.0337616 0.480338 92.5949 -3.63542 31.6235 -2.80927 18.0441 -62.421 -5.11426 -24.2383 -1.12669 -16.7212 115.633 -1.09074 37.3451 0.43212 22.8195 -91.363 -1.4843 -31.0328 -0.505304 -2.5535 -0.508397 -10.7334 184.221 1.00436 52.2898 0.331116 -0.648381 0.32699 11.3296 -3014.24 76.5598 -1022.33 26.4753 57.7332 25.8168 -352.699 -1697.84 -96.918 -630.085 -39.1079 -24.3886 -33.878 -252.916 -1017.16 -2967.12 0.0861313 0.0679785 0.758761 0.451939 -0.989488 -0.675408 1.4654 0.215211 0.502912 -0.10468 0.366907 2.93229 0.226369 1.06778 -0.440473 0.879041 -31.5764 1.90919 -10.635 -0.87843 -6.48449 16.3159 -12.5024 6.05761 -8.22782 4.17054 70.049 -3.80531 24.5316 -6.22402 15.6942 18.6988 1.83344 6.35918 0.600469 -0.877706 0.615425 2.20122 94.8647 4.88512 33.5803 1.67474 -9.47482 1.7369 12.5073 985.558 -38.1935 331.446 -15.1384 20.0964 -13.38 112.37 441.775 -223.463 158.567 -72.5393 -146.938 -72.1607 60.3667 212.088 893.857 0.261416 0.261948 1.66952 -1.01836 -0.83067 -0.655978 4.64778 -0.0418907 1.54329 -0.13583 0.962226 11.3008 0.105292 3.7329 -0.15586 2.29511 -62.3986 -2.36766 -20.8716 -2.36003 -11.2674 -38.3619 2.96764 -12.4334 1.40366 -7.48506 59.5063 1.60355 19.3668 0.574856 11.8747 61.9756 -0.301869 20.6382 -0.0553743 -1.13864 -0.117733 6.87957 365.648 2.32072 121.204 0.855866 -3.27032 0.712782 40.0919 1749.11 50.6975 585.591 15.9286 49.0568 17.0239 196.372 -1083.83 52.7745 -354.879 16.4037 22.0557 16.6477 -114.091 734.587 3055.63 -0.0181298 -0.0318021 -0.0405433 0.312265 0.0872446 -0.308994 -0.318647 0.113966 -0.113098 0.10004 -0.062153 -1.3784 0.270655 -0.487609 0.220319 -0.268298 1.54953 -1.66528 0.632694 -1.63033 0.306706 11.1534 0.148315 3.62731 0.089497 2.34239 -6.39674 -12.1352 -1.9039 -7.40579 -1.22928 -4.20037 0.998187 -1.46197 0.359082 0.873839 0.334343 -0.530038 -44.8078 5.86106 -15.5531 2.05117 4.75607 1.90403 -5.60741 -44.4165 31.7317 -17.0517 10.7718 31.0852 10.843 -7.18477 298.779 3.1607 98.0526 0.911331 2.21399 0.75256 31.5521 -49.2167 -256.104 0.174849 0.257693 0.835472 -2.00033 -0.426241 0.509604 2.99736 -0.0304857 1.01945 -0.0807321 0.629027 11.0899 -0.0969513 3.98577 -0.241158 2.58018 -33.9194 -0.596194 -12.3696 -0.164196 -7.44629 -75.4017 -3.85185 -24.8186 -2.98416 -14.7729 31.0343 -2.65887 8.90361 -1.72879 3.48783 38.5367 -0.242445 13.0512 -0.0837337 -0.662165 -0.0804946 4.48693 357.941 -2.01327 125.62 -0.724591 -5.09619 -0.671683 46.0543 1032.83 13.5821 366.983 5.72666 5.33636 4.90599 137.793 -2131.68 -82.0254 -705.402 -27.4445 -64.091 -28.8879 -231.465 440.41 2202.53 -0.0454356 -0.0257946 -0.347564 0.396471 -0.31667 0.293919 -0.789433 -0.211153 -0.370713 -0.373899 -0.125125 -1.07734 0.265489 -0.469137 -0.265666 -0.216844 14.8153 0.121641 4.77844 1.32914 2.71255 15.5864 3.635 6.67949 2.11068 3.83338 21.5919 -0.267723 8.031 -1.09666 5.3609 -10.2872 -1.84893 -4.37302 -0.648348 -3.26743 -0.740491 -2.09189 -33.7471 5.53099 -13.5565 1.6264 -5.55984 1.78259 -6.05716 -473.638 -3.79071 -154.592 -2.26108 -29.7542 -1.38849 -49.4009 459.56 76.3448 183.601 29.0759 45.1628 27.7762 83.178 -119.158 -425.579 -0.756432 0.794873 -2.23648 -3.21881 -2.56026 2.10274 -13.4452 -0.254637 -4.64875 -0.484491 -2.76201 34.1504 0.18317 12.1993 -0.0193097 7.79608 84.2694 -0.743629 25.77 -2.12769 13.1773 -122.564 -2.28773 -41.6403 -5.34559 -26.8333 179.573 -3.36432 62.2743 -2.69307 39.6292 -179.237 -2.33878 -61.3327 -0.885168 -4.61082 -0.843206 -21.5217 1100.41 3.97161 384.57 1.36817 0.160931 1.29042 140.077 -2381.42 11.8959 -752.553 1.83723 35.7928 1.8715 -224.233 -3500.19 -58.1055 -1183.49 -11.4966 -113.645 -17.5783 -405.162 -2123.9 -3507.16 -0.00520235 -0.0102968 -0.00427467 0.19326 -0.705057 0.312824 -0.0921388 -0.0405506 -0.0550413 -0.124702 -0.0781892 -0.43165 0.386184 -0.173079 0.0950977 -0.149282 0.17593 0.663894 0.216776 1.67637 0.462878 7.41066 -3.3994 2.54435 -2.18896 1.56333 46.7284 -1.67629 14.7722 -1.06764 8.62326 -1.2239 -0.361162 -0.624527 -0.140934 -1.10737 -0.148848 -0.35015 -13.5714 8.09195 -5.13988 2.64268 1.98833 2.70754 -2.16836 -5.43051 -13.6732 -5.06672 -4.59764 -34.5097 -4.65328 -3.95881 213.125 -62.8241 72.8828 -21.7674 -40.1522 -22.6414 25.243 -14.4511 -74.3302 -0.50972 0.22857 -2.33088 -2.15759 -1.76005 2.79599 -8.77458 -0.335109 -2.91822 -0.35367 -1.8807 9.52564 -0.132791 2.90627 -0.11659 1.65415 102.024 -5.49054 33.7798 -3.95805 18.9425 -82.5557 -10.2689 -27.0042 -4.61197 -17.3086 117.814 0.217334 38.9331 0.855451 24.0833 -113.288 -3.06677 -37.8348 -1.06072 -3.27745 -1.01521 -12.5143 297.735 -2.67552 93.6889 -0.912037 -2.32906 -0.876801 27.3571 -3349.25 111.645 -1113.91 37.3502 79.0817 36.2809 -367.871 -2369.12 -221.209 -782.99 -76.7282 -105.178 -71.8206 -254.67 -1300.13 -3104.22 0.0262864 0.0490946 0.0232717 -0.387102 0.0307998 0.409951 0.434442 0.0327199 0.150448 0.0741231 0.084565 2.10822 0.00165289 0.734879 0.259925 0.43118 -1.02998 -0.81323 -0.423815 -1.19341 -0.14993 -13.9756 -1.5806 -4.57569 -1.61356 -2.84284 -2.16455 5.6667 -2.09102 3.91569 -1.60921 5.3851 0.270822 1.84225 0.0872979 0.61724 0.0968454 0.645963 67.8986 0.0384403 23.3254 0.0110829 5.60659 0.0517991 8.23725 34.189 18.0249 13.1817 6.16894 26.4514 5.82134 5.56832 -378.421 -30.3219 -124.752 -9.95025 -30.9181 -9.58176 -40.6917 59.334 344.246 0.584351 -0.0917817 3.34353 2.54312 -0.545287 -3.08703 10.5428 -0.391004 4.06962 -0.575997 2.7794 -3.89309 0.226275 -1.57971 -0.0692806 -1.21864 -126.941 -3.16016 -37.604 -3.15815 -18.5919 97.2454 -13.8913 36.642 -8.97179 22.9548 37.2644 0.252361 11.7499 -0.300537 6.15979 142.658 -3.39091 52.6955 -1.22031 -4.97682 -1.27889 21.1216 -123.849 4.76625 -47.2732 1.64733 -1.50823 1.47653 -19.7156 3614.61 68.0909 1120.89 17.76 68.5889 17.806 321.354 2788.9 -249.414 1013.77 -82.1215 -159.739 -87.1924 396.836 1715.88 4425.29 0.0088186 0.0188222 -0.0463486 -0.189082 1.01122 -0.390591 0.154754 0.0867055 0.0591262 0.165204 0.0663665 0.791591 -0.00762831 0.167815 0.311177 0.0715179 1.88649 -1.56681 0.622309 -2.19977 -0.0627402 -7.76804 1.83742 -2.76403 1.47126 -1.33653 -65.9473 2.7428 -15.7101 3.20772 -7.2963 2.03678 0.764424 0.746047 0.264035 1.45501 0.277899 0.295769 24.9685 -0.160363 6.31172 -0.0619543 6.55132 -0.0618494 0.78961 -57.5881 31.7397 -19.0799 11.1409 44.6171 10.1497 -6.27647 -239.35 36.4214 -83.768 12.4695 29.1247 13.6173 -30.8964 23.8284 129.372 0.271861 0.287175 1.74942 -1.20426 -1.54774 -0.249226 4.59064 -0.0631948 1.68742 -0.169104 1.11575 12.4078 0.0373034 4.66333 -0.281195 3.05282 -74.0143 -1.6672 -24.3189 -2.06509 -13.7433 -41.2571 -0.410684 -14.4119 -0.699198 -9.166 111.815 3.26922 37.0759 -0.356338 22.1926 58.1381 -0.520982 20.7259 -0.191578 -1.39277 -0.186282 7.80874 402.071 0.842649 145.492 0.195334 -5.99117 0.253977 56.1676 2348.54 37.6999 775.82 12.8105 47.8818 11.9599 253.902 -1060.08 -10.4796 -365.528 -3.59532 -15.3431 -3.44468 -129.694 654.479 3026.92 +4 0.603588 -1.07643 1.27259 7.67838 5.77429 -5.46089 10.7028 0.862251 3.5257 0.591333 2.42573 -46.4954 -0.563351 -15.3944 -0.237119 -9.00331 -47.7671 10.118 -16.6508 8.30358 -12.0848 295.834 9.93174 100.709 14.5892 62.2271 -416.292 -3.13553 -129.728 1.2601 -75.2712 142.337 7.78091 47.1184 2.55487 5.40275 2.62421 15.4629 -1506.24 -12.4006 -500.052 -4.35695 -5.53288 -4.21109 -165.354 1344.71 -185.746 462.601 -59.5677 -151.331 -61.1272 163.567 8548.46 216.351 2901.32 81.0365 313.505 81.7304 999.859 1682.61 1337.32 -0.467764 -0.08042 -2.8843 -1.38669 0.626664 2.50578 -8.33884 -0.123552 -2.46458 -0.234495 -1.35015 -3.37959 -0.281312 -0.767258 -0.124537 -0.0538591 115.598 -3.29714 38.9299 -2.76291 22.7173 -52.7334 4.47454 -17.3441 1.89738 -8.36356 -42.1383 -2.48331 -14.9371 -1.45917 -8.79885 -111.493 -1.29913 -34.4624 -0.370234 -2.37351 -0.293708 -9.71403 -106.519 -5.94462 -27.983 -1.84233 -2.65701 -1.93406 -4.40385 -3474.75 54.4696 -1166.92 23.4288 45.2546 19.3068 -395.072 -1504.02 72.313 -498.962 31.8987 26.6185 27.7048 -163.957 -1325.06 -3950.2 -0.0766647 0.00906153 -0.482606 0.0441492 -0.632396 0.619577 -1.39195 -0.264206 -0.423177 -0.00113963 -0.12796 0.391036 -0.0841132 0.307319 0.490654 0.37628 17.1 -1.91276 5.96721 -0.882052 4.19867 1.69675 0.0148238 1.33522 0.283524 0.960301 45.6379 5.34794 15.7697 3.12318 10.5784 -18.9545 -2.42757 -5.94997 -0.881301 -0.033071 -0.805821 -1.7397 12.6559 -1.81354 8.03795 -0.575407 10.589 -0.491361 5.18222 -454.424 31.2526 -156.329 7.55438 13.9865 9.1023 -55.2673 48.9074 0.456436 31.1093 2.23071 5.63951 2.40139 20.5621 -229.43 -615.801 -0.54715 0.171543 -2.71564 -2.2975 -1.08511 2.91681 -9.13729 -0.238005 -2.9698 -0.29609 -1.85079 7.3696 0.082945 2.28495 0.222097 1.41353 117.87 -4.78914 40.5682 -3.61793 23.0716 -83.3219 -5.19399 -30.3235 -0.495144 -19.8134 74.6024 -1.58669 24.5075 -0.827433 15.2887 -114.443 -2.0081 -37.5316 -0.671591 -2.59135 -0.667551 -12.1159 237.452 1.79172 75.4947 0.621809 4.86976 0.5655 22.6396 -3837.01 100.96 -1308.17 34.9892 74.4 34.1183 -455.801 -2266.34 -99.7635 -804.24 -38.8212 -14.262 -34.1473 -301.527 -1274.12 -3702.19 -0.0597031 -0.0532396 -0.45977 1.0037 -0.329868 0.12427 -1.01576 -0.0244163 -0.334971 0.0465688 -0.14072 -2.29652 0.0337978 -0.901977 0.385667 -0.41804 19.1337 0.426574 6.12506 0.512741 3.32047 36.2354 0.943053 11.858 1.09284 6.80279 23.3524 5.24963 8.58757 3.70063 5.50284 -12.9613 -0.209565 -4.29201 -0.0711601 0.387288 -0.0620672 -1.40621 -74.2965 0.726724 -27.7168 0.246066 8.29824 0.284428 -11.1473 -597.197 -9.80485 -194.197 -2.6993 -11.7707 -3.55985 -61.6241 981.125 21.9465 323.363 7.7535 23.2402 7.24494 105.35 -147.012 -638.692 -0.291553 -0.284292 -1.94713 0.985983 1.8913 0.431428 -5.18359 0.028036 -1.62141 0.0761628 -0.930799 -12.2647 -0.148898 -3.62267 -0.148287 -1.83462 72.774 2.70655 24.7044 2.66863 13.906 37.1423 -2.4907 12.5102 -1.55102 8.41001 -135.486 0.446816 -43.3608 -0.218398 -24.6488 -69.1203 0.170576 -22.1302 -0.00279108 0.600282 0.052887 -6.79258 -396.836 -3.26557 -122.297 -1.14935 -3.29813 -1.0837 -34.1479 -2039.95 -58.1033 -689.73 -18.6846 -55.6473 -19.7419 -235.561 1049.37 -43.8906 352.488 -13.9282 -24.9705 -14.7541 119.195 -819.272 -3381.11 -0.00695581 -0.0173894 0.0158253 0.139807 -0.615248 0.271209 -0.122254 0.044624 -0.0344478 -0.0026726 -0.00349707 -0.753709 0.123794 -0.264977 -0.1428 -0.124341 -0.604829 -0.850999 -0.454107 -0.256108 -0.599904 4.99358 0.333698 1.66616 1.70679 1.09743 45.1098 -1.13404 15.1276 -0.736889 9.18155 -1.61154 0.39087 -0.482311 0.136381 -0.0255203 0.139428 -0.127129 -24.501 2.68037 -8.46875 0.876739 -3.10484 0.879125 -3.0459 17.3371 16.2979 10.6143 4.8402 4.92135 5.03527 6.68438 133.769 6.18867 44.6528 2.55784 30.757 2.31032 14.9416 -18.8828 -115.624 -0.167898 -0.24794 -0.78785 1.94584 0.121017 -0.340489 -2.87819 0.0654122 -0.902681 0.0163272 -0.507685 -10.6702 0.123504 -3.50767 -0.143481 -1.99359 31.986 1.26672 11.7467 0.853081 7.08029 73.3479 -0.465201 24.3401 -0.0868768 15.1135 -8.8112 2.58936 -0.46037 2.11401 2.13928 -37.0045 0.542558 -11.8788 0.176729 0.111319 0.174573 -3.69588 -344.395 2.58738 -113.824 0.920902 -3.17682 0.822379 -37.4997 -973.954 -27.1092 -347.734 -9.80577 -19.2062 -9.35858 -130.44 2073.62 0.403712 689.91 -1.7604 5.99652 0.412091 229.055 -422.9 -2116.52 0.326681 0.1382 2.6395 2.4309 -2.21936 -2.98862 5.676 0.680007 1.89537 0.287618 1.18032 5.77205 -0.0876147 2.21081 0.122343 1.65485 -112.511 3.75941 -35.5547 0.308256 -21.2467 95.5656 -6.27121 35.3631 -0.799965 21.1772 151.326 6.89853 52.314 4.16729 32.213 73.9643 6.01217 24.7522 2.23026 2.63689 2.13717 8.26941 180.807 -1.75879 66.3109 -0.225551 2.61886 -0.527874 26.1426 3596.94 -71.0251 1158.37 -23.0265 4.26143 -21.8216 359.374 2817.71 -93.2639 1015.82 -51.4482 6.80447 -36.2563 391.975 856.742 2910.92 0.703038 -0.734878 2.06228 2.94757 2.66241 -2.06833 12.4962 0.316735 4.45623 0.331247 2.83648 -31.5729 -0.2823 -10.7017 -0.428358 -6.40174 -77.7057 2.24794 -22.9804 2.39569 -11.3711 112.236 0.203194 38.7076 3.4041 25.1723 -186.738 2.16506 -63.8762 1.57223 -39.7245 166.585 2.88531 58.2087 1.09324 3.22738 0.960891 21.251 -1017.36 -6.09833 -343.152 -2.10508 -9.73414 -2.05484 -116.886 2195.93 -40.4013 679.197 -12.1547 -41.1763 -12.1049 191.576 3205.24 17.1925 1094.73 0.0937551 75.681 4.63819 381.492 1973.98 3272.79 0.0213068 0.0373369 0.0564192 -0.367193 -0.182459 0.369069 0.377365 -0.135439 0.0648766 -0.0530419 0.0409391 1.56519 0.146268 0.566165 0.334814 0.369341 -2.32202 1.29531 -0.586243 0.988704 -0.27663 -14.0803 1.4961 -2.81819 -0.334999 -1.383 12.0927 5.98378 4.41695 3.34049 2.7736 5.01264 -1.19092 1.13606 -0.49507 -0.457112 -0.459748 0.0173241 49.2107 3.0754 17.3499 0.938713 7.03582 0.952427 6.38419 71.6746 -26.5049 20.0601 -8.34601 -20.1769 -8.47074 4.10098 -404.937 24.2158 -99.8235 17.3664 -9.87391 12.65 -9.22776 59.186 288.534 0.555825 -0.251463 2.55869 2.4058 1.5437 -2.88377 9.56827 0.672741 3.36729 0.322727 2.05205 -10.4797 -0.372323 -3.19348 -0.212741 -1.54199 -111.996 8.20107 -35.9044 4.93797 -20.2952 92.0532 3.6704 27.8278 0.941053 18.2064 -103.332 -1.95954 -36.0624 -1.99315 -22.5378 123.535 5.98936 42.8504 2.31516 3.03221 2.14431 15.4204 -327.556 -7.85896 -102.992 -2.6595 -4.54343 -2.67356 -30.1892 3676.59 -170.133 1197.02 -52.7066 -99.7904 -53.2553 377.725 2641.67 97.8165 829.389 23.3008 36.8972 23.5427 239.155 1417.73 3378.16 -0.0015191 -0.00282931 -0.00149411 0.0226176 -0.000809104 -0.0239474 -0.0251066 -0.0297663 -0.00685143 0.0202158 -0.00688533 -0.121496 -0.0504332 -0.0295704 0.1936 -0.0402112 0.0661274 0.786727 0.0167869 0.248177 0.0277231 0.816566 0.766484 0.405434 -0.463205 0.357931 0.0568622 9.13589 -0.0820282 6.28092 0.074662 -0.311207 -0.246003 -0.0912338 -0.0857248 0.166784 -0.0847424 -0.0218636 -3.91297 -1.08302 -1.06982 -0.359019 4.15531 -0.375256 -0.198246 -2.19503 -17.4116 -0.615645 -5.57272 -5.49469 -5.8331 -0.129544 22.1104 13.9408 9.78171 5.17951 -8.25692 4.92124 4.82781 -3.42893 -19.8709 0.389637 -0.0226811 2.05654 1.28132 1.35737 -2.50842 7.02977 -0.350904 2.56441 -0.125529 1.51873 -0.962062 -0.186559 -0.334986 -0.0746253 -0.0548215 -78.0791 -3.96183 -23.0705 -2.31652 -11.6982 48.996 -5.89201 19.9185 -5.12792 14.2755 -92.7614 -0.227628 -31.1313 -0.387429 -18.8371 95.1226 -3.07459 33.7911 -1.03081 -0.986229 -1.10199 12.7098 -30.6057 -3.96469 -10.5074 -1.47815 -1.5923 -1.30989 -3.69694 2223.28 80.1908 688.315 25.5501 49.2874 24.6881 195.987 1405.15 -104.5 538.632 -36.5272 -92.0994 -38.9485 229.194 1144.13 3083.68 0.0168656 0.0387225 -0.12662 -0.392164 2.5386 -1.08119 0.295968 0.0778003 0.0732771 0.07149 0.0313417 1.62852 0.012809 0.366368 -0.0105409 0.123073 5.1537 -1.20629 1.95778 -0.99043 1.23817 -16.1112 0.891608 -5.79911 2.18 -3.73033 -165.557 -0.261789 -51.8042 -0.553173 -30.5891 3.89536 0.689613 1.07758 0.25711 0.637737 0.232234 0.20663 51.367 0.269442 13.4292 0.0922163 -0.205459 0.068549 2.00771 -157.325 24.149 -57.3687 7.82705 19.7446 8.37039 -22.4593 -496.421 15.5736 -175.102 6.81833 42.505 6.39541 -64.7328 45.5721 256.248 0.209442 0.223839 1.28873 -1.08577 0.0984762 -0.804266 3.53663 -0.0932967 1.25709 -0.0377811 0.844403 9.67125 -0.108934 3.54988 0.199962 2.51063 -54.5234 -2.0962 -17.2895 -2.11639 -9.21559 -37.1977 0.464248 -11.0581 0.489626 -6.19091 -7.1143 1.41786 -1.16308 0.08884 -0.518706 44.7896 -0.778018 15.6049 -0.263277 -0.292036 -0.282095 5.67719 313.395 -2.32466 111.569 -0.877117 4.38494 -0.813173 42.1342 1730.08 46.1344 558.289 14.9528 47.8617 15.2476 173.739 -955.773 4.84656 -296.404 2.62323 5.3522 0.844976 -84.5394 504.211 2339.94 +5 0.415392 0.0863898 2.48114 1.05812 0.193004 -2.3989 7.36572 0.0484753 2.23724 0.0404297 1.23867 3.73152 -0.121431 0.701357 -0.0738916 -0.0133624 -93.1304 0.912471 -31.4326 0.526727 -18.1343 40.7675 0.171254 10.6557 -1.03848 5.41793 -13.9144 -1.73773 -4.72609 -1.14614 -2.77359 97.9567 0.523516 30.75 0.125366 0.468559 0.139884 8.95996 120.885 -2.60378 28.5964 -0.983665 -1.56279 -0.953065 1.54966 2621.76 -9.04368 882.572 -7.606 -1.09715 -3.92545 299.874 1178.02 6.74766 337.737 3.28053 -15.5326 2.00855 75.617 1157.98 3728.92 -0.999017 3.30827 3.13007 -5.29415 -13.8574 -0.312415 -17.8095 -1.59894 -6.96739 -1.71242 -4.87674 139.028 -1.40325 45.5415 -0.134471 26.4365 -125.448 -3.2634 -40.9609 -1.39706 -23.5199 -201.327 -5.40314 -72.123 -10.3198 -51.0262 931.802 1.24732 304.503 2.04279 181.049 -238.118 -14.6747 -88.7885 -5.24755 -15.8689 -5.52153 -35.8287 4381.91 -28.1013 1444.87 -9.03749 -1.1711 -9.15257 471.187 3770.83 77.9872 1240.58 21.9976 38.9695 25.1725 402.517 -5742.09 -151.476 -2017.25 -52.0058 -232.332 -60.8843 -744.538 -2829.96 3182.76 -0.559422 0.539294 -1.72826 -2.32266 -2.62432 2.06794 -10.1571 -0.0889725 -3.45156 -0.127046 -2.326 23.2723 0.35912 7.58462 0.342982 4.34461 61.2368 -2.36673 20.7362 -2.03552 11.0371 -89.2648 -9.16021 -29.3232 -6.38948 -17.6445 189.389 4.8124 62.8775 2.89021 37.7883 -138.311 -1.01972 -46.7181 -0.240431 -1.31917 -0.359261 -15.964 753.21 7.82887 247.389 2.56398 7.53681 2.58172 80.0706 -1627.34 32.4953 -548.615 11.9035 30.1884 11.4223 -186.691 -2572.98 -185.05 -850.279 -66.4786 -132.844 -64.6637 -278.603 -1674.15 -2810.71 -0.0228807 -0.0159219 -0.204602 -0.160924 0.213043 0.221417 -0.382102 0.223467 -0.124702 -0.0939227 -0.0978412 -0.684016 -0.18418 -0.197439 -0.60334 -0.199143 8.88054 4.89353 3.15958 0.109947 1.97481 -5.83612 -14.0442 -1.2047 -11.6654 -0.842062 -14.6469 -0.424238 -4.1249 -6.42466 -2.68617 -4.78577 1.86505 -1.57376 0.6274 -0.789222 0.599465 -0.512655 -22.0394 -3.95719 -6.69263 -1.41471 -12.9692 -1.60793 -1.80242 -289.088 -106.423 -100.798 -37.6842 -2.69618 -36.1604 -36.6178 -158.741 -255.057 -39.6624 -88.9009 -211.901 -84.3776 -4.3764 -53.2809 -223.995 0.222086 0.2947 1.29881 -1.92434 -1.95394 0.781285 3.77848 -0.0688753 1.21223 -0.0562596 0.68574 12.7121 0.0531118 3.95504 0.110214 2.15831 -54.0509 -1.07931 -18.6435 -0.795896 -10.8397 -69.4723 2.96353 -23.4381 0.868659 -14.8003 138.326 2.35398 46.239 -0.231798 27.5914 48.214 -0.578985 15.678 -0.19509 -0.44562 -0.195095 4.95114 411.257 1.15779 131.041 0.388489 2.4864 0.339885 39.573 1687.03 25.0818 576.489 10.3188 19.673 8.69073 201.221 -1881.06 44.0549 -632.662 14.5541 8.94411 14.9497 -214.331 546.862 2677.55 -0.00419946 -0.00315011 -0.0309044 0.0452059 -0.0219264 0.0196781 -0.0746634 -0.209801 -0.0673353 -0.211407 -0.0517671 -0.1359 -0.24997 -0.120527 -0.208369 -0.0949297 1.15506 0.54325 0.0704136 0.887496 -0.0175417 1.70292 3.60027 0.531545 2.4355 0.408527 1.57073 1.35025 -0.219322 1.49734 -0.0680406 -0.995595 -1.86619 -0.709732 -0.61288 -1.88044 -0.645879 -0.482025 -4.39717 -5.3926 -3.08909 -1.75619 -4.49576 -1.83143 -2.0817 -32.3777 -10.2714 -4.93569 -3.64614 -16.6768 -3.32268 2.16457 48.1123 67.9503 15.3694 21.4508 46.0676 22.76 4.78943 -11.8006 -45.4798 -0.339881 -0.0428196 -1.94933 -0.884298 -1.13273 2.38493 -5.9737 0.297082 -2.11512 0.0546203 -1.3158 -1.85593 0.255466 -1.00026 0.0768028 -0.723453 74.502 4.45681 24.9843 1.8911 13.9054 -31.5851 -3.15399 -9.85034 -1.83706 -5.53373 83.0513 1.41163 26.8387 1.11827 16.1322 -78.7446 2.5481 -27.3626 0.860248 0.380631 0.837447 -9.84696 -60.3311 5.53036 -28.3903 1.78513 1.63942 1.80069 -14.9803 -2135.56 -89.5518 -715.973 -30.2306 -39.4926 -29.4196 -240.517 -846.108 -57.7764 -270.141 -17.6386 -34.5513 -18.2992 -81.9461 -922.668 -2948.89 -0.0768747 -0.130603 -0.151061 1.37299 -0.130838 -1.22736 -1.31783 -0.064933 -0.40623 0.0160455 -0.226619 -5.62055 -0.394176 -1.67779 0.0166858 -0.926134 6.13296 0.720576 1.7374 -0.180207 0.764725 51.7542 -2.36532 17.6999 -2.11769 10.638 9.52625 2.76121 1.76911 0.950552 0.704362 -16.9431 -0.564848 -5.37824 -0.195731 0.124423 -0.172501 -1.61461 -181.411 -8.51867 -56.3019 -2.97568 0.311923 -2.82871 -15.9801 -186.745 -14.8949 -56.2218 -5.33534 3.29592 -6.67578 -14.9419 1463.14 -38.1086 496.705 -11.6217 -34.5263 -12.3955 171.599 -193.632 -1023.09 0.365291 0.257586 2.50672 -0.138882 -2.17326 -1.10133 6.34684 -0.179893 2.1367 -0.0341701 1.18615 10.7583 0.377773 3.61526 0.16045 2.01291 -106.852 -0.794001 -35.8286 -0.0719472 -21.4674 -5.45983 -4.7313 -1.29881 -4.00985 -1.93828 148.182 -3.6841 52.2165 -2.75991 32.3222 82.7062 -1.44574 27.8281 -0.658045 -0.142265 -0.53186 9.52471 337 8.02112 113.04 2.44935 3.4699 2.63098 38.0228 3416 25.5641 1144.06 2.93698 11.8199 7.05169 385.094 -160.981 -94.7147 -43.8524 -32.1002 -80.1063 -31.1446 -6.6619 958 3579.8 0.0151568 0.0136814 0.109374 -0.207902 0.062249 -0.0422023 0.269406 -0.0106352 0.118228 -0.200926 0.060465 0.587798 0.0174312 0.25063 -0.674067 0.149577 -4.12113 0.0881759 -1.29849 1.03807 -0.687578 -7.91636 3.48915 -3.07151 1.99443 -1.77524 -4.36607 -2.7511 -1.54392 -2.00264 -0.893765 3.59142 -0.093 1.45183 -0.000316684 -1.77957 -0.0222473 0.648598 18.9403 0.375084 7.49258 0.128912 -14.4702 0.0482753 3.26181 116.461 -1.55783 37.5233 -0.847544 -19.3471 -0.661089 11.682 -226.076 65.4891 -83.7135 22.0623 37.2045 21.5449 -33.4863 42.5572 170.747 -1.09127 2.16584 0.412574 -1.2674 -2.82846 -3.18141 -19.3275 -1.03106 -7.10363 -1.37835 -4.94595 90.7937 -1.40007 28.9312 -0.669712 17.0575 -16.9801 2.65955 -4.41773 1.31619 -2.00554 -48.5994 -9.09859 -21.5299 -7.73212 -15.4043 187.459 -4.93732 59.5836 -3.69035 35.4017 -256.732 -9.56383 -91.6667 -3.66202 -12.8514 -3.83205 -34.681 2854.61 -28.7915 924.462 -9.01269 -12.9942 -9.03256 290.137 524.131 -53.6296 149.383 -14.9522 -25.8496 -15.97 32.1546 -1397.68 -189.87 -570.841 -82.3373 -160.158 -80.7936 -262.518 -3031.32 -1371.28 0.00245939 0.00404265 0.00529932 -0.0468841 0.00977915 0.0407779 0.0423372 0.15211 0.0169917 0.212373 0.0107397 0.168477 -0.180116 0.0438645 0.0440995 0.0215063 -0.231954 -2.29835 -0.100731 -2.60397 -0.0666334 -1.79393 -2.42307 -0.681096 -1.25003 -0.445259 -0.654597 0.22857 -0.168437 -0.137711 -0.102197 0.546611 1.31013 0.207611 0.49203 1.82907 0.46901 0.0873864 5.26596 -3.75154 1.49998 -1.20872 0.920697 -1.12695 0.328419 7.61459 50.3194 3.05626 16.8419 57.0058 15.8132 1.36627 -51.4807 -46.8947 -18.8183 -18.4626 -24.2831 -16.1795 -7.44333 6.27309 30.8644 0.212323 0.290456 1.19469 -1.99532 -1.75813 0.846785 3.50912 -0.0128058 1.14855 -0.0510353 0.700339 12.4728 0.16263 4.06109 0.056269 2.4684 -52.8756 -0.770788 -17.7631 -0.743788 -10.5086 -72.0374 3.90674 -24.0546 1.06982 -15.4578 123.558 4.3989 41.6053 -2.2759 24.7835 43.497 -0.10229 14.3294 -0.0307042 -0.383658 -0.044142 4.66359 401.705 3.50928 131.844 1.14873 1.3604 1.09355 42.5958 1755.15 18.5268 588.318 6.60972 18.6189 5.99628 198.105 -1950.58 61.2982 -651.508 19.8471 10.0806 20.8681 -218.062 479.258 2469.46 0.0132769 0.0369661 -0.0569651 -0.0870845 0.606862 -0.260896 0.23954 -0.113618 0.0882708 -0.137675 0.0486489 1.56798 -0.00392958 0.558964 -0.163235 0.349214 2.16275 1.59761 0.766655 1.44614 0.703119 -3.32999 -2.55707 -1.12285 -2.40731 -0.83021 -41.4723 -0.0614107 -13.7016 -0.098856 -8.22903 3.24131 -1.02185 1.15945 -0.34169 -1.23697 -0.35851 0.441659 49.8817 -0.0701784 17.4008 -0.0386537 -3.44628 -0.061037 6.31139 -61.5836 -30.4657 -21.4885 -9.47067 -27.5995 -9.74741 -7.94748 -95.5006 -49.4433 -32.1932 -17.9724 -46.4299 -17.7108 -11.0262 38.9861 235.342 -0.144884 -0.170329 -0.850959 1.09666 -0.749116 0.77963 -2.54251 0.250039 -0.959018 0.146062 -0.550469 -7.16341 0.0204468 -2.69106 0.0517839 -1.8225 34.6358 2.16156 11.595 1.34634 6.48807 45.054 -5.7614 17.5189 -3.15634 10.7095 48.8541 -0.253622 14.6652 -0.179329 7.50845 -33.463 2.13404 -12.1484 0.681759 1.19171 0.703671 -4.70997 -225.949 0.429544 -81.7714 0.134098 1.01767 0.143685 -31.4368 -1057.31 -46.6809 -353.754 -16.6514 -30.1661 -15.8164 -118.741 1388.21 -110.681 516.409 -38.0791 -58.4729 -37.2749 209.745 -391.486 -1675.74 -0.00559114 -0.0178631 0.093535 0.168577 -1.56963 0.757241 -0.0944119 -0.0210681 -0.0188933 0.0147877 -0.00190139 -0.7718 -0.109932 -0.173538 0.0580652 -0.0482986 -3.95726 0.145817 -1.28851 -0.492566 -0.77674 5.77531 0.756072 1.99508 -0.930195 1.34924 113.396 -1.60899 37.671 -0.307406 23.7359 -1.19568 -0.178137 -0.292763 -0.0650394 0.124133 -0.0627585 -0.02548 -25.01 -2.37717 -6.53252 -0.835484 1.2492 -0.811455 -0.951694 125.567 -2.95456 41.2322 -0.583319 10.6441 -0.741986 13.3362 148.393 13.4334 50.785 4.7385 -15.4627 4.6971 17.8504 -13.4601 -99.0787 +6 0.351263 0.0745546 2.07348 0.805986 0.839254 -2.34878 6.22858 0.0704319 2.13969 0.128101 1.35255 3.22031 0.150204 1.44151 0.278563 1.11513 -77.8288 0.677625 -26.679 0.904601 -15.3943 31.0532 3.85332 9.46477 2.27622 5.30282 -60.5052 -1.52507 -17.9636 -1.03979 -10.5479 82.8338 0.703712 28.2001 0.249213 1.22885 0.263424 9.80114 104.324 3.26015 42.739 1.22216 6.04465 1.19441 19.6745 2190.99 -5.96395 745.273 -4.99246 -9.63289 -2.68728 258.316 897.317 76.8576 283.231 22.842 47.2564 23.673 84.7679 979.205 3158.34 1.5206 -3.56556 0.254394 10.6201 12.2616 -4.54113 27.1078 2.73818 9.68982 2.51495 6.14261 -149.84 2.21637 -49.8536 1.10466 -29.923 -10.1957 17.2541 -4.04662 8.87946 -3.75184 403.864 11.2621 131.925 15.106 86.0553 -824.497 0.796757 -270.56 -2.49672 -162.047 362.439 25.05 126.987 8.73214 23.3381 9.09186 46.4065 -4722.71 45.0791 -1573.42 14.6193 21.4281 14.684 -523.886 306.472 -344.735 115.207 -119.357 -177.046 -115.819 46.8067 11518.7 311.912 3804.11 116.974 359.665 110.454 1240.31 4307.48 63.459 0.801945 -0.791589 2.56361 3.56217 2.21971 -2.31718 14.5604 0.792239 4.81704 0.629193 3.05401 -34.1598 0.0253911 -11.7543 0.204313 -7.21705 -90.8355 9.16355 -30.5532 5.93855 -16.2988 136.902 11.7854 44.7117 9.77248 26.8155 -160.189 -4.91306 -54.6443 -2.81424 -33.4287 198.273 7.49601 65.7837 2.53952 5.94964 2.54793 21.7009 -1105.58 0.430061 -376.531 0.21325 4.20819 0.118693 -130.836 2413.91 -148.35 810.14 -48.4726 -96.4967 -48.8318 273.346 3946.07 240.313 1299.04 86.8509 203.223 82.2164 422.295 2399.94 3963.43 0.0149926 0.0139839 0.107963 -0.223573 0.0608831 -0.03349 0.250373 0.0428797 0.0999528 0.220197 0.0484829 0.600758 0.102424 0.276734 0.997765 0.140438 -4.68604 -0.134923 -1.61674 -0.326203 -0.930899 -8.10819 -1.5729 -2.5148 -0.458877 -1.25549 -4.18576 3.22575 -1.41959 2.80499 -1.09489 3.13588 0.35861 1.18352 0.108579 1.84188 0.116927 0.485909 19.3568 2.20093 8.09751 0.709426 21.4404 0.802338 3.80081 152.545 3.04632 52.0926 1.12555 7.24289 1.24262 18.1609 -220.541 -29.0646 -70.3553 -12.3321 -8.83504 -11.7624 -21.4422 34.9124 157.409 -0.220976 -0.293988 -1.28228 1.92573 1.8543 -0.757284 -3.7596 0.0647402 -1.24852 0.155833 -0.762253 -12.6814 -0.0445265 -4.22013 0.462364 -2.5313 53.3631 1.72191 18.6684 1.46765 11.151 69.5226 -3.59039 22.9672 -1.43445 14.1663 -131.272 3.44982 -42.765 5.36813 -25.264 -47.9731 0.543843 -15.9599 0.187409 1.29283 0.17248 -5.30172 -410.264 -0.972599 -136.648 -0.344479 9.86313 -0.297522 -45.5349 -1665.56 -38.4195 -574.606 -13.5542 -33.6112 -13.2473 -203.888 1882.42 -55.3634 624.314 -18.6968 -19.1523 -18.5781 205.839 -544.129 -2666.54 0.233153 0.114753 1.98174 1.87371 -1.60887 -2.367 4.14529 0.363139 1.41149 0.454616 0.787807 4.95057 0.602537 1.66506 1.05367 0.936882 -74.0678 2.31783 -24.4859 3.5759 -16.281 70.5834 3.34168 23.1858 8.18214 13.319 115.254 0.555625 39.284 5.35156 23.0653 55.2752 3.29107 18.7185 1.24048 4.10277 1.16684 6.43633 160.18 13.0188 53.7387 4.49583 22.7685 4.46746 18.141 2076.22 -35.6563 689.704 -9.0135 -60.9449 -10.8722 228.93 1994.17 68.6846 658.777 23.3816 162.176 22.9738 215.729 655.168 2319.99 -0.494377 -0.0413029 -2.97289 -1.65861 0.502837 2.65176 -8.68909 0.167102 -2.72783 0.0794836 -1.73628 -1.79019 0.0533562 0.0519469 0.435265 0.0311289 113.621 3.57529 38.5065 1.3091 21.4252 -59.2417 -0.839082 -19.7479 0.00583992 -11.2323 -36.8678 1.60248 -11.982 1.14885 -6.55775 -114.539 1.37736 -36.7359 0.550862 0.553958 0.468566 -11.2979 -58.1941 1.15055 -5.34968 0.452151 9.40872 0.304852 7.72859 -3256.89 -75.0081 -1099.62 -24.0481 -30.1323 -23.567 -374.35 -1586.98 -17.7043 -529.406 -4.53155 -3.16592 -5.61273 -176.674 -1342.08 -4219.11 0.0206245 0.0362663 0.04619 -0.345293 -0.129413 0.349102 0.353556 -0.0480681 0.196569 -0.0817156 0.132521 1.56073 0.112113 0.736922 -0.0163867 0.48466 -1.87527 1.39017 -0.984488 2.4788 -0.646721 -13.0157 3.6438 -4.42163 2.75547 -2.4434 9.42244 4.79324 1.59512 4.78315 0.902272 4.54563 -0.40978 2.1936 -0.116964 -0.696889 -0.135172 1.19036 50.3747 2.42266 21.4659 0.91031 -0.33952 0.885524 10.2947 57.1009 -28.138 26.3916 -9.96828 -50.2077 -9.61799 13.6624 -367.966 67.0484 -124.356 18.7686 50.5785 21.4187 -42.6322 51.949 278.36 0.207412 0.156166 1.31402 -0.383141 0.73264 -1.45042 3.60373 -0.248837 1.48601 -0.146593 0.963901 6.52245 0.448754 2.44923 0.60784 1.86223 -56.0115 -1.23377 -18.842 -0.0808994 -11.3398 -15.0623 5.11507 -8.37247 4.34316 -5.80413 -49.9545 0.2295 -13.4807 -0.556569 -6.62764 46.9605 -2.09527 18.1706 -0.777477 -1.18574 -0.722937 7.75056 204.313 9.45141 73.9084 3.16437 12.7658 3.27022 28.3817 1790.66 30.8253 601.006 8.50102 7.11636 9.63415 203.248 -444.108 95.8146 -215.12 29.7392 81.8201 31.1092 -119.125 543.951 2063.84 -0.0174906 -0.0157879 -0.126297 0.240057 -0.0717803 0.0485614 -0.310888 0.124986 -0.10014 0.379155 -0.0407424 -0.678301 0.0639184 -0.197119 1.13696 -0.0710477 4.75879 -0.419639 1.64015 -1.26929 0.859438 9.14074 -3.87533 3.14866 -2.32509 1.71279 5.03458 3.76747 1.81916 3.61368 0.974451 -4.14441 1.10904 -1.35283 0.389409 3.3626 0.370227 -0.42217 -21.8566 1.37234 -6.66772 0.489619 24.4124 0.391797 -1.77968 -134.481 7.7865 -45.9807 2.68995 23.6706 2.51876 -15.9906 261.042 -72.6961 89.0855 -25.379 -43.3814 -24.9453 31.1936 -49.11 -197.038 1.11333 -2.21149 -0.416738 1.29707 2.84191 3.26668 19.7183 1.49155 7.40173 1.63379 4.96326 -92.7075 1.61778 -29.6187 0.939534 -17.6716 17.1515 -1.10091 6.55699 -1.16255 3.27548 49.7369 9.29466 20.991 7.49248 14.7246 -188.35 5.81463 -60.2206 4.83786 -35.5075 261.923 13.6505 94.8881 5.22508 15.1265 5.33331 36.8277 -2914.78 33.3431 -945.576 10.3305 18.6277 10.3745 -297.84 -529.422 21.5444 -193.995 6.98675 22.6754 6.95633 -76.2747 1430.39 193.99 564.207 80.2911 155.842 78.6761 250.581 3092.61 1392.88 -0.00124019 -0.00342742 0.00563069 0.00114409 -0.0246019 0.00925568 -0.0213492 0.10235 -0.00570464 0.156717 -0.00158361 -0.142838 -0.133572 -0.0499382 0.139181 -0.0345106 -0.246459 -1.42048 -0.0938623 -1.5706 -0.0794896 0.0437764 4.31185 0.00929816 3.37873 0.0284764 1.6468 -0.0965828 0.580358 0.0388091 0.351278 -0.275637 0.880507 -0.0800427 0.321861 1.34833 0.332097 -0.0184051 -4.46457 -2.78468 -1.53737 -0.872606 2.89867 -0.856264 -0.545278 8.09074 31.1081 2.95918 9.07508 34.3914 9.06055 1.1618 1.25626 82.5053 0.319128 29.8826 64.6491 30.1112 0.0372359 -3.16331 -19.852 -0.214056 -0.291586 -1.22166 1.99373 1.93022 -0.890468 -3.53776 0.00955226 -1.2133 0.143914 -0.744951 -12.5213 -0.156324 -4.30458 0.466643 -2.62565 54.069 1.00444 18.4436 0.955502 10.9004 71.9797 -2.97538 24.4314 -0.453228 15.3735 -135.652 -0.872663 -44.4433 3.69607 -26.8094 -43.8521 0.075375 -14.904 0.0243377 1.15086 0.0261258 -5.15075 -403.268 -3.37396 -137.246 -1.14666 9.86647 -1.09242 -47.6005 -1794.76 -23.7305 -607.784 -7.99656 -23.3528 -7.88241 -208.906 1949.02 -44.4932 658.136 -14.5896 1.04253 -15.6535 224.968 -483.17 -2485.97 -0.00424597 -0.00748562 -0.00660557 0.0699949 -0.00171428 -0.0687373 -0.0766052 -0.0538464 -0.00900527 -0.0890916 -0.00715403 -0.317516 0.309831 -0.0906107 0.280944 -0.00471708 0.250788 0.967795 0.0731531 1.97456 0.165969 2.67651 2.71164 0.549631 1.28859 0.183736 0.117152 -0.910611 -0.173717 0.346259 -0.0743284 -1.03657 -0.486735 -0.197376 -0.190936 -0.805281 -0.159668 0.0410614 -10.101 6.56836 -3.04479 2.28724 5.95519 2.28167 -0.794048 -7.14111 -18.3878 -2.19284 -6.09052 -37.5004 -6.70516 -0.592343 76.7594 52.29 19.129 18.1416 24.9616 17.4217 1.65848 -12.4678 -60.2953 -0.271292 -0.309245 -1.78942 1.50461 2.73433 -0.453226 -4.76079 0.268359 -1.63193 0.26672 -0.963409 -13.0057 -0.0146995 -4.44361 0.51257 -2.70464 72.8331 3.08845 25.346 1.66659 15.2198 61.8139 -1.86855 20.469 -0.721485 13.065 -178.322 2.1419 -60.3832 2.19294 -37.344 -62.6589 2.24253 -21.3103 0.810405 2.17198 0.752343 -7.41453 -410.226 -0.309851 -139.163 -0.103492 10.649 -0.154196 -47.8572 -2223.35 -68.5117 -763.496 -24.7068 -39.7345 -22.7687 -269.793 1904.62 -27.8649 635.242 -12.5063 -6.09057 -9.77256 211.222 -733.049 -3106.41 0.00155645 0.00461527 -0.022364 -0.0434706 0.381901 -0.179904 0.0262822 -0.0241648 0.0084829 -0.0731365 0.0137498 0.199409 0.0338833 0.0664525 -0.205989 0.0957159 0.946172 1.39866 0.357895 2.08289 0.205927 -1.48927 -2.00535 -0.493654 -0.222463 -0.435592 -27.59 1.00738 -8.15301 -0.775488 -4.77992 0.332851 -0.203951 0.108714 -0.0666841 -0.617291 -0.0721056 0.0344443 6.46179 0.732578 2.15477 0.214429 -4.44868 0.223465 0.71605 -30.0229 -29.6183 -10.9123 -9.98272 -44.1149 -9.72613 -4.26292 -38.2659 -34.4752 -12.7393 -12.1259 -3.93221 -11.8358 -4.23527 3.74701 26.4805 +7 0.467764 0.08042 2.8843 1.38669 -0.626664 -2.50578 8.29438 0.285913 2.7588 0.196111 1.63714 3.47366 0.180947 1.43892 0.0980219 0.883709 -108.263 4.33754 -37.2412 2.6873 -21.7406 53.4267 -1.14253 14.9195 -0.0989172 8.32795 45.1788 0.480043 13.6142 0.604221 7.75698 110.307 2.64045 36.7503 0.902388 1.86271 0.892278 12.2548 112.531 3.92539 43.5961 1.40974 2.14775 1.40624 18.6364 3047.76 -72.0111 1039.14 -28.2044 -40.2181 -24.5708 361.452 1543.83 -17.4902 461.009 -7.24747 3.95615 -8.41389 117.79 1303.97 4141.8 -0.265778 2.03424 5.79863 5.93992 2.19596 -12.4581 -4.73803 -0.762232 -2.40906 -0.855923 -2.11894 85.4874 -1.56581 26.5372 -0.55314 14.6677 -232.4 12.4853 -76.1222 11.4064 -42.6738 225.884 -7.98834 64.5278 -1.28283 35.8596 -147.661 -6.53154 -61.2736 -5.07951 -42.0492 -63.3488 -6.90658 -28.5723 -2.9602 -7.79027 -3.20642 -14.6653 2694.41 -32.05 857.636 -9.82462 -10.6054 -10.1306 258.744 6985.68 -226.869 2303.06 -79.2637 -208.246 -75.7133 751.136 6442.48 -97.206 1951.62 -89.614 16.1233 -70.6596 510.355 -752.881 4700.15 0.786368 -0.772068 2.50328 3.46663 2.27909 -2.29712 14.2776 0.511173 4.86901 0.379769 3.02597 -33.3173 -0.0975857 -10.9474 -0.314652 -6.95498 -88.6977 4.98474 -29.0619 3.8034 -15.4671 133.23 11.8809 43.6272 8.99861 26.1019 -164.474 -9.0833 -55.5457 -5.44983 -34.1189 194.421 4.93854 65.827 1.59906 3.68071 1.66778 22.6245 -1078.32 -2.22047 -356.09 -0.632727 -6.98443 -0.722151 -116.423 2357.1 -74.646 777.393 -25.2462 -58.8747 -24.8225 253.4 3840.24 241.777 1266.4 88.2976 187.938 84.2174 413.275 2353.32 3901.19 0.0417042 0.0389656 0.304498 -0.629787 0.165775 -0.0848332 0.696451 0.0445801 0.251562 0.0943886 0.113692 1.67399 0.216121 0.701431 0.438501 0.328015 -13.2164 -0.106225 -4.37425 -0.038711 -2.48672 -22.8401 0.0110985 -7.54505 -0.396905 -3.96597 -11.3972 1.72049 -4.2138 1.64445 -3.06786 8.72293 0.373823 3.07112 0.121653 0.797207 0.121833 1.13368 53.937 4.64463 21.0667 1.50765 9.44165 1.58412 9.11936 430.234 2.63871 142.894 0.944655 1.30164 0.962525 47.3122 -621.245 -1.32829 -206.545 -1.47664 -8.64545 -0.62519 -68.6521 97.114 438.059 0.159811 0.215991 0.838157 -1.58098 0.435785 -0.31079 2.71896 -0.0628145 0.95426 -0.0763903 0.55997 9.31689 0.0515014 3.47497 -0.081937 2.16526 -34.8805 -1.50977 -11.024 -1.1782 -5.89985 -57.0763 6.43494 -19.7764 3.4996 -12.1321 -30.8506 1.17286 -11.9283 0.146108 -7.37609 34.6944 -0.529368 11.9789 -0.174697 -0.626112 -0.17795 4.26182 301.417 1.11978 108.471 0.393338 -1.68708 0.374505 41.4017 1088.69 33.1083 351.066 11.77 26.5243 11.2869 109.439 -1545.42 108.401 -529.167 34.913 57.6369 35.7585 -185.545 393.517 1939 -0.0208956 -0.0156893 -0.154068 0.22534 -0.108595 0.0970994 -0.371508 0.088062 -0.0736746 0.0495357 -0.0329442 -0.676854 0.323854 -0.161763 0.229358 -0.0901663 5.7583 -0.138197 2.24654 0.170783 1.1585 8.48863 1.93951 2.24864 0.826484 0.966554 7.77938 -2.37914 2.65929 -1.35842 1.09499 -4.95386 0.777202 -1.20798 0.298006 0.434851 0.280031 -0.09172 -21.9003 6.98277 -5.92603 2.45051 4.94191 2.32276 -1.02921 -161.413 1.98717 -60.0283 0.677435 -3.64865 0.494364 -24.1801 239.827 37.2218 69.0603 12.0484 16.5367 12.3179 15.7331 -58.7173 -226.349 0.446698 0.0541518 2.6047 1.32608 0.213905 -2.5189 7.85109 -0.174504 2.69098 0.15569 1.62587 2.3471 -0.0624776 1.22918 0.517523 0.616284 -99.5496 -4.30325 -32.766 -1.60155 -18.0289 47.3646 0.658468 15.3089 1.04648 8.4217 -15.6834 -1.82402 -5.13007 -0.4893 -3.43745 103.492 -1.4512 35.1811 -0.546718 1.49879 -0.535169 12.2015 76.2977 -1.34643 35.128 -0.502917 11.2471 -0.551887 18.3619 2853.53 88.0912 944.871 29.1886 35.0873 28.5978 309.549 1268.82 13.9336 414.7 2.78286 21.3035 4.45775 132.72 1212.64 3868.55 0.00197506 0.00487042 -0.00176911 -0.0642937 0.260956 -0.115452 0.0338576 0.0582069 0.0166693 0.0722717 0.0222355 0.2096 0.197656 0.0866772 0.294484 0.118281 0.0718245 -0.811085 -0.0809588 -0.587717 -0.160336 -2.42353 0.772471 -0.808854 1.2094 -0.567476 -19 0.104708 -6.32789 -0.0158571 -4.23389 0.435303 0.499119 0.191597 0.168721 0.619796 0.171987 0.0978939 6.76513 4.25446 2.61837 1.43665 6.33834 1.45139 1.13295 -2.18701 16.4615 1.39804 5.28554 11.9262 5.34902 1.77679 -68.5155 14.256 -22.8827 4.14156 22.5416 4.70547 -7.65805 4.97479 31.0749 -0.339474 -0.256753 -2.20852 0.326382 1.25358 1.08125 -5.89828 0.0846284 -1.84814 -0.0751111 -1.04437 -10.7236 -0.395871 -3.49335 -0.163127 -2.04052 94.1407 0.397246 31.0025 -0.029967 18.2974 12.831 1.18799 3.45649 0.303176 2.13106 -85.4742 -2.21616 -30.3569 -0.959195 -20.1796 -76.8609 0.626411 -24.6665 0.394649 -0.796177 0.269576 -7.60806 -335.91 -8.39863 -110.373 -3.00086 -3.5254 -2.89008 -35.5442 -3009.64 -16.08 -995.94 -0.917865 -8.42409 -4.42986 -327.556 378.318 27.3803 111.001 12.083 8.98417 10.4215 25.8394 -890.294 -3381.56 0.104389 0.0662947 0.92647 0.784129 -0.880788 -1.05081 1.85546 0.252041 0.630996 0.0301222 0.339936 2.84825 0.63055 0.97974 0.123505 0.538009 -34.9089 1.06211 -11.3764 0.577472 -7.74542 29.8576 0.24143 10.4939 3.93965 5.97217 61.7775 -7.20192 21.0552 -4.35366 12.138 24.7349 2.2504 8.37035 0.791222 0.309798 0.804238 2.8682 91.7777 13.5484 31.264 4.57931 2.70111 4.69701 10.8536 986.51 -19.1343 324.956 -6.14392 -9.10132 -5.58696 104.98 852.676 8.14103 294.97 8.83352 77.8979 4.24294 105.678 293.101 1081.19 -1.52727 3.08761 0.486449 -2.02123 -2.53213 -4.99055 -27.0494 -1.91875 -9.39675 -1.85162 -6.41831 129.435 -1.96739 42.2968 -0.992097 25.3354 -20.0205 2.84288 -6.95674 2.46364 -4.01914 -77.5052 -14.5722 -30.4772 -10.944 -21.5285 167.82 -3.38771 49.6344 -2.92478 29.1466 -359.305 -17.5979 -123.464 -6.57092 -17.3003 -6.65809 -43.4818 4069.52 -40.4468 1339.97 -12.6528 -19.3075 -12.7448 435.935 617.982 -57.2053 212.101 -17.2091 -49.2409 -18.3053 74.8994 -2228.99 -303.988 -836.39 -135.576 -228.823 -125.848 -344.873 -4242.43 -1733.58 -0.00419803 -0.00689909 -0.00904882 0.0800638 -0.0168077 -0.0696005 -0.0722671 -0.0503386 -0.0270586 -0.0594359 -0.0165701 -0.287519 0.514587 -0.101698 0.416608 -0.0609762 0.396072 0.431416 0.106347 0.982732 0.0495319 3.06348 2.02185 1.08 1.46014 0.704782 1.12507 -9.60859 0.251912 -5.56747 0.112679 -0.933033 -0.434779 -0.337637 -0.188811 -0.513501 -0.193026 -0.131639 -8.98676 10.7199 -3.1191 3.43213 8.67803 3.60934 -1.12341 -13.0022 -9.47474 -3.78178 -2.44985 -21.5367 -3.03261 -0.880993 87.9133 39.5994 30.546 15.9142 28.5634 14.0267 11.0492 -10.7078 -52.6792 -0.155227 -0.215577 -0.784732 1.63894 -0.481935 0.244874 -2.56548 0.0254517 -0.810488 0.0477089 -0.423831 -9.2573 -0.0927889 -2.87284 0.0613317 -1.44534 34.7312 1.03188 11.0831 1.01749 6.30055 59.171 -6.31969 20.3649 -2.46796 12.5157 33.8694 -2.85726 12.593 -1.45958 8.18795 -31.8003 0.207741 -10.2348 0.0691688 0.366409 0.077313 -3.16346 -298.146 -2.00523 -94.8208 -0.68145 1.20386 -0.62672 -28.5502 -1152.87 -23.8003 -373.5 -8.03711 -23.9349 -8.09973 -117.357 1602.19 -106.503 546.094 -33.5781 -36.9678 -35.8537 189.787 -350.381 -1814.86 0.0342593 0.0604391 0.0475947 -0.555567 0.0564635 0.542288 0.618101 0.0453904 0.197685 0.10604 0.114186 2.56364 0.428998 0.884057 0.575256 0.549511 -1.80699 -1.15326 -0.495655 -1.76848 -0.114529 -21.2441 0.00336855 -7.06206 0.509188 -4.43464 -3.85866 -1.95253 -0.928001 -4.01151 -0.536671 8.36376 0.417455 2.72039 0.116601 0.969434 0.10802 0.861241 81.5559 9.11989 27.8172 3.07458 12.2259 3.1189 9.69155 51.4534 22.0077 15.2033 8.20345 33.6942 8.67927 3.77575 -609.259 -3.46971 -203.444 0.75675 7.15854 -0.792374 -67.9278 100.598 486.641 -0.262501 -0.309927 -1.62703 1.5802 1.97843 -0.386152 -4.60652 0.228289 -1.39952 0.018841 -0.806555 -13.0343 -0.0141011 -4.03387 -0.392984 -2.3268 66.2236 3.22027 22.0392 2.00941 13.0426 64.9193 -2.28375 20.7548 -1.80098 12.6377 -129.025 -4.18503 -44.989 -3.9388 -29.1659 -60.6284 1.89458 -19.0445 0.676329 0.00246946 0.673689 -5.54516 -411.131 -0.29727 -130.648 -0.0989285 -8.39335 -0.146268 -38.9649 -2021.58 -70.681 -673.722 -25.903 -46.1835 -24.0442 -224.528 2000.3 -35.8654 651.902 -13.7176 -27.8264 -11.3665 207.537 -709.295 -3040.41 0.00081548 0.00241061 -0.0116378 -0.0227041 0.1989 -0.0935922 0.0137702 0.0187785 0.00447766 0.00997635 0.00581109 0.104154 0.170294 0.040899 0.156788 0.0482563 0.49237 -0.00088304 0.187648 0.456417 0.102236 -0.777824 -1.28115 -0.252656 -0.312913 -0.223479 -14.3693 -0.711143 -5.26215 -0.466161 -3.578 0.174392 0.158585 0.0572392 0.0524466 0.0843352 0.0522393 0.0187377 3.37507 3.67921 1.25919 1.21641 3.38781 1.24448 0.515085 -15.6233 0.00250086 -5.70828 0.112247 -9.68293 0.123766 -2.22785 -19.9857 -22.0106 -6.56496 -7.58487 -5.42354 -7.51295 -2.11763 1.96319 13.851 +8 0.650386 -0.170817 3.97733 5.46557 -1.09449 -5.167 11.5326 0.733209 4.11863 0.534959 2.40129 -7.37829 0.784163 -2.53003 0.579789 -1.43326 -149.29 5.04634 -46.4861 4.77059 -28.5584 210.578 -1.99294 74.0539 -3.66685 46.9764 78.9065 -0.619676 25.9312 -1.33198 15.3841 153.372 6.64738 53.605 2.34546 4.91534 2.3321 19.5666 -239.024 16.8984 -81.2341 5.82873 12.4564 5.84025 -28.1453 4202.74 -81.7534 1341.57 -29.8044 -75.445 -24.7091 408.628 6084.9 -20.5788 2110.81 -10.446 -47.5349 -7.51897 762.658 1813.06 4799.2 0.559422 -0.539294 1.72826 2.32266 2.62432 -2.06794 9.97284 0.512374 3.52647 0.619394 2.40077 -22.6634 0.0655749 -7.04573 -0.00807513 -3.68555 -69.266 5.76735 -23.4427 4.74036 -12.6805 88.3266 9.80791 27.6282 6.7382 18.3481 -176.465 -1.0108 -59.069 -1.40448 -35.7036 133.34 4.80366 46.3759 1.63331 5.85983 1.67636 16.5605 -714.312 1.15226 -227.587 0.25242 -0.439371 0.428504 -69.001 2082.05 -108.621 701.541 -35.1702 -88.9342 -35.5191 238.675 2519.18 207.872 808.695 64.5422 143.963 64.3789 246.934 1584.7 2602.49 1.37188 -2.49416 2.57622 14.4175 15.2492 -10.1316 24.9084 1.88418 8.46906 1.37717 5.38909 -107.631 -0.237499 -35.255 -0.235692 -21.0665 -91.2825 21.405 -29.8414 13.066 -18.4836 554.094 39.7787 186.978 25.5746 113.682 -1100.48 -3.83356 -360.507 -2.66567 -215.244 339.184 17.6248 114.611 5.49849 12.9089 5.8661 39.2251 -3483.49 -5.4956 -1147.97 -1.86757 -5.7163 -1.75452 -373.947 2425.78 -365.154 798.853 -128.214 -222.726 -124.247 259.846 15971.3 820.422 5373.25 286.737 553.912 277.053 1825.24 4105.56 2725.94 -0.374761 -0.251774 -2.66651 -0.00679301 2.73292 1.17071 -6.25843 -0.0187048 -2.0566 0.00583824 -1.21364 -10.8164 -0.22796 -3.38498 0.091411 -1.93406 115.737 1.31521 39.7996 0.624358 23.7359 -0.246358 2.25854 0.192631 1.73236 0.582167 -187.891 4.5448 -61.8008 4.95181 -36.736 -78.3858 -0.170421 -25.8944 -0.028729 -0.0327805 -0.0533004 -8.47689 -348.511 -4.9114 -111.477 -1.6615 1.81819 -1.69122 -34.0036 -3767.59 -31.4624 -1283.75 -11.1129 -17.5915 -9.37189 -445.586 -6.70088 40.938 2.7409 14.7661 31.3976 13.0134 4.27494 -872.684 -3641.81 0.0190649 0.0331663 0.0389811 -0.328941 -0.0467238 0.319502 0.324361 -0.0312561 0.106891 -0.0379796 0.0706746 1.43065 0.176519 0.492929 0.19906 0.316595 -1.62223 1.58316 -0.620352 2.59159 -0.410443 -11.8754 2.35785 -3.46118 1.7156 -2.11737 3.30773 10.8001 0.408383 8.75818 -0.00812322 4.1389 -0.265295 1.36992 -0.0952243 -0.320254 -0.0898666 0.450534 46.2839 3.80852 15.779 1.32014 4.3056 1.31985 5.49693 50.6328 -32.8635 18.5674 -11.0392 -53.832 -11.1914 7.26367 -321.543 40.9479 -98.3027 15.9406 29.8168 14.1705 -26.9945 46.945 254.413 0.603197 -0.674631 1.56467 2.37423 2.78549 -1.69672 10.7244 0.354375 4.07638 0.298128 2.7226 -29.1044 -0.57501 -9.33985 -0.14163 -5.17617 -58.4795 1.32354 -18.1708 1.37818 -9.68274 89.4381 0.312143 31.7889 4.30392 20.8392 -199.543 -2.10543 -66.5589 0.664211 -40.6211 143.004 3.313 52.2022 1.23563 2.80909 1.25386 20.48 -941.701 -12.5309 -306.244 -4.2649 -3.29115 -4.13947 -97.0506 1639.26 -18.6872 522.836 -4.46739 -21.1124 -5.45526 158.613 2526.87 13.1569 880.137 -1.6348 91.2825 4.54225 319.207 1695 2689.98 -0.0231309 -0.0201095 -0.168471 0.302739 -0.10115 0.0743657 -0.406545 0.104914 -0.172481 0.295344 -0.0812249 -0.871605 0.189531 -0.443234 1.12709 -0.219214 6.43884 -0.3689 2.10541 -0.425793 1.18094 10.8131 -3.12039 3.58171 -2.17897 2.08779 7.41631 4.94123 2.03355 4.23898 1.22978 -5.35903 0.917711 -2.11295 0.298825 2.58869 0.323382 -0.921481 -28.3335 4.10462 -12.7583 1.30897 24.4139 1.44848 -6.49171 -184.566 6.67067 -60.8487 2.47309 7.84682 2.68955 -19.7487 289.665 -55.2302 96.2232 -18.1551 -38.317 -18.4916 31.7613 -62.793 -258.247 -0.465062 -0.0316135 -2.73012 -1.50867 -0.0864557 2.6564 -7.97234 -0.133702 -2.60899 -0.00354455 -1.62566 -1.36049 -0.115098 0.185454 0.126628 0.456172 110.84 0.760758 34.103 1.93684 18.2989 -56.8687 6.88119 -19.6686 2.56692 -11.5813 6.29479 1.72099 2.71454 2.24647 2.56566 -102.499 -1.19615 -33.8345 -0.441799 -0.109673 -0.351986 -11.0567 -43.9119 -2.48559 -0.898971 -0.765111 2.71333 -0.58478 9.01113 -3375.02 -20.2781 -1070.96 -6.49466 -45.8631 -4.92549 -322.901 -1607.73 122.581 -549.928 40.3099 42.4607 43.2359 -192.803 -1171.4 -3791.21 0.0256238 0.0479221 0.0235085 -0.379572 0.0279051 0.400598 0.445208 -0.0387438 0.16051 -0.108391 0.129024 2.00151 0.597012 0.674176 0.509585 0.413681 -1.00207 0.726166 -0.466885 2.32962 -0.503789 -14.9221 3.03511 -5.01793 1.89602 -2.97606 -1.90269 -4.18658 0.385466 -2.25156 0.863513 5.80154 -0.328371 2.04438 -0.142502 -0.930787 -0.139667 0.751361 62.6965 12.492 21.0634 4.19248 10.6639 4.1924 7.16203 32.0358 -15.3958 13.5186 -4.89066 -49.5549 -4.67205 6.40733 -439.971 54.9741 -148.711 19.9589 33.7512 18.6037 -50.3094 67.2002 345.211 0.440186 -0.18005 2.03415 1.79453 1.88475 -2.6415 7.8241 0.31901 2.84093 0.399797 1.85505 -7.73557 0.0364679 -1.79718 0.120337 -0.534367 -76.6456 3.39284 -26.1549 2.86087 -14.9425 68.3311 7.97486 21.6982 3.22372 13.7052 -132.194 1.7516 -43.1014 -0.776258 -25.275 104.302 2.8792 36.8971 1.04916 3.73061 1.02308 13.7176 -249.26 0.775054 -66.3564 0.282211 2.45464 0.265811 -11.1304 2165.97 -61.9975 735.645 -20.9109 -49.994 -20.8022 255.115 1951.4 159.943 630.932 56.2033 67.9942 52.2033 196.914 1235.95 2999.55 -1.75474e-05 -1.49746e-05 -0.000130483 0.000254357 -9.36081e-05 5.79205e-05 -0.000310782 0.217459 0.0045373 0.480463 -0.0757675 -0.00062775 -0.00686256 -0.0302194 0.6833 -0.0851592 0.00537023 -0.559206 0.12489 -1.08844 0.363449 0.00975346 -4.73208 -0.401258 -4.23947 -0.039106 0.00620397 7.3165 -0.645014 5.80595 -0.66624 -0.0041282 1.9257 0.0397176 0.643655 4.25473 0.740751 0.0525353 -0.0197368 -0.143846 -0.635611 0.00971827 14.3223 0.0721974 -0.657853 -0.165765 11.5071 -2.58851 3.9446 22.3977 3.61614 -2.61576 0.280502 -90.7241 -7.66151 -31.8984 -81.2801 -32.5437 -8.12365 -0.0487431 -0.185767 -0.228256 -0.295463 -1.41354 1.86473 2.5671 -0.841545 -3.92932 0.116817 -1.13791 0.0693494 -0.643034 -12.3134 -0.393472 -3.67258 0.0053511 -2.23988 61.8714 0.41607 22.0333 -0.0141291 13.3664 71.3502 -0.655529 22.8847 1.2983 14.4459 -171.837 -2.66914 -56.7178 -1.45108 -33.4094 -50.7311 0.923796 -15.489 0.437077 0.492427 0.370193 -4.22415 -384.871 -8.31727 -119.353 -2.74594 -0.0182718 -2.72783 -33.6701 -2031.11 -14.2708 -709.391 -5.96943 -4.26423 -5.35716 -258.56 2047.55 8.84854 668.024 -7.57111 39.4827 -0.950295 212.543 -582.207 -2618.35 0.00340098 0.00881324 -0.0358341 -0.0848321 0.648721 -0.291103 0.0562089 0.00042449 0.0162582 -0.0362003 0.00634985 0.378459 0.141153 0.119928 -0.0451578 0.071313 1.58597 0.947288 0.538314 1.63909 0.420903 -3.0627 -1.72278 -1.03514 0.92962 -0.8677 -45.5908 1.00485 -16.2596 -0.691992 -10.4896 0.696735 0.00356441 0.211851 0.000206141 -0.298536 -0.00111294 0.0573422 12.1888 3.03122 3.92972 1.00902 -0.964966 1.00946 1.22226 -52.6447 -21.0069 -17.7684 -6.88087 -36.3366 -6.79251 -6.09427 -82.9298 -31.4911 -27.9239 -10.8583 16.3886 -10.7005 -9.49084 7.67674 51.7566 0.467401 -0.149428 2.27638 1.87945 1.59979 -2.76904 8.43279 0.0162479 3.0411 0.293835 1.82839 -6.33827 0.135895 -1.69831 0.34303 -0.821029 -86.4254 1.3427 -27.9336 1.96212 -15.547 71.8677 0.076215 20.9934 1.99973 12.1058 -109.328 0.192055 -36.5979 -0.134157 -22.0099 114.107 0.255601 40.2184 -0.101142 2.826 0.0692574 14.925 -201.637 2.82892 -58.4375 1.11028 7.21178 1.10334 -13.6731 2460.93 -19.9731 807.396 -9.14349 -31.3666 -9.16756 259.48 2061.09 13.4129 632.849 -2.63938 46.9506 1.73242 173.705 1372.47 3277.25 0.000523924 0.00123278 -0.000833729 -0.0102817 0.0405544 -0.0176209 0.00919412 0.0947784 0.0108747 0.156232 0.0314111 0.0518462 0.0357376 -0.0330993 0.323484 -0.0578852 0.0339346 -1.00997 0.0556478 -1.21666 -0.202723 -0.4224 2.09189 -0.393206 2.2176 -0.0741794 -2.64479 0.133642 1.73751 0.265039 2.41373 0.121008 0.83183 0.10892 0.282158 1.37115 0.308967 0.0815825 1.63534 0.751497 -0.513747 0.237284 6.80276 0.297191 -0.839475 -1.03591 20.5514 -1.24789 6.6716 24.7576 6.93488 -1.03831 -13.0151 42.8985 -9.54469 16.4229 45.4931 15.9487 -6.8536 1.41568 8.05701 -0.306096 -0.272095 -2.05162 0.73238 1.66654 0.739188 -5.16872 -0.0313045 -1.57794 0.03885 -1.0207 -11.7562 -0.298337 -3.27155 0.0493503 -2.03173 86.7994 2.41682 29.4987 2.49277 16.6857 25.0908 -2.24324 8.84095 -0.59788 5.53912 -120.398 0.668729 -39.6758 1.71911 -23.5403 -65.4592 -0.278457 -20.6173 -0.101106 0.288624 -0.0846323 -6.05565 -380.958 -6.47987 -113.076 -2.18583 0.986973 -2.09484 -28.272 -2754.22 -53.9773 -930.544 -17.9313 -57.654 -18.0778 -318.647 644.693 -36.3309 223.604 -11.6352 -8.19434 -12.1405 79.9184 -736.895 -3250.26 +9 -0.0741862 0.00899981 -0.467808 0.0433111 -0.614754 0.601781 -1.31547 -0.185995 -0.449672 -0.258069 -0.148429 0.388738 0.0378927 0.120741 -0.0847296 0.374971 17.5593 -1.00826 6.4724 -0.370269 4.24392 1.6687 3.04407 0.490898 2.3838 0.0436587 44.3201 0.755641 15.2396 -0.863811 9.6856 -17.4944 -1.66577 -5.93607 -0.576677 -2.3077 -0.595008 -2.05157 12.5934 0.820324 4.00875 0.300932 -1.82646 0.346674 1.20199 -494.32 17.3989 -176.651 5.20442 5.29209 4.70495 -66.9483 48.2189 58.7824 14.8787 18.796 46.1049 20.5914 4.33432 -206.807 -583.017 -0.801945 0.791589 -2.56361 -3.56217 -2.21971 2.31718 -14.2963 -0.710713 -4.73651 -0.606665 -2.88688 33.266 0.272275 11.5981 0.778895 7.46121 102.746 -6.01935 34.3761 -4.72506 18.4063 -135.463 -13.1867 -41.5166 -9.53754 -27.5075 149.258 1.60238 50.8845 1.52027 31.7613 -191.146 -6.67413 -63.6396 -2.16749 -5.89328 -2.27055 -21.0329 1048.49 6.05224 360.455 2.13159 16.7621 2.14477 127.448 -3088.41 110.31 -1032.66 33.8803 85.6988 35.4773 -345.877 -3863.56 -283.527 -1223.99 -91.3135 -205.645 -89.3436 -362.127 -2271.71 -3668.97 0.320304 0.00730243 1.44208 2.14761 -1.06674 -0.558439 5.81555 0.372762 1.90071 0.0818252 1.16981 0.315125 -0.132693 0.701855 -0.159099 0.802813 -51.0966 1.04031 -16.8334 0.326092 -11.2296 82.5374 -16.0082 30.5364 -1.43016 19.2818 76.9832 -2.69567 33.7997 0.16917 23.4839 79.1918 3.50538 26.0634 1.08734 0.837769 1.11757 8.46745 10.199 -2.86199 16.2776 -1.04477 -3.43098 -0.892234 13.9599 1357.86 -10.5583 449.459 -12.484 -0.87616 -6.65139 147.705 2379.07 -299.269 851.978 -102.36 -18.1767 -95.6297 324.732 958.556 2733.42 -0.288581 -0.22877 -1.80043 0.444953 0.182086 1.22082 -4.81924 0.026648 -1.68674 -0.0541722 -0.966829 -9.82814 -0.110881 -3.65891 -0.102257 -2.0678 78.1457 2.29119 26.4591 1.10745 15.7563 16.1368 -1.92941 6.4746 -1.83759 5.17753 -12.5186 0.941495 -6.05847 0.450822 -3.25397 -60.3602 0.211545 -20.8004 0.0819795 -0.515112 0.0729333 -7.38039 -316.668 -2.39515 -113.82 -0.817146 -2.32858 -0.868856 -43.4746 -2543.88 -51.6948 -857.815 -17.8015 -26.7628 -16.7669 -291.826 438.918 -33.9057 166.67 -12.0345 -32.2982 -11.0679 69.1091 -672.002 -2908.85 0.0578192 0.0990099 0.105173 -1.01298 0.106452 0.928875 0.983711 0.0455106 0.34279 0.151298 0.201706 4.27086 0.0703953 1.50867 0.643307 0.888708 -4.37687 -0.761411 -1.5745 -1.13455 -0.80186 -36.5705 -1.25758 -11.945 -0.796738 -7.4111 -7.53607 1.52481 -3.00761 2.74222 -2.00897 12.5523 0.388951 4.31301 0.12733 1.29564 0.135246 1.5259 138.17 1.5224 47.9056 0.525053 13.9114 0.554153 17.2243 136.61 16.0558 48.0307 5.65459 23.8596 5.65158 17.5793 -990.197 -27.6695 -325.944 -9.43951 -17.9277 -9.45527 -105.955 142.373 766.655 0.796976 -0.897208 2.114 3.25755 2.69335 -1.78153 14.1697 0.790477 5.08849 0.511437 3.18402 -38.7067 -0.614298 -13.1756 -0.344803 -8.10487 -79.011 5.42697 -24.946 3.12269 -12.7726 122.713 -1.96508 43.6535 4.43923 28.5893 -192.942 -2.28612 -66.2341 0.532123 -41.2938 188.944 7.24206 66.3283 2.63311 4.75636 2.58045 24.4203 -1252.39 -13.4204 -423.553 -4.63377 -7.75161 -4.59784 -145.081 2214.78 -93.2474 713.792 -28.1705 -52.083 -29.5935 222.558 3466.98 -27.0275 1208.3 -14.1547 97.6325 -8.87473 438.407 2239.53 3534.21 0.141544 0.0857766 1.24461 1.07777 -1.14932 -1.4258 2.48775 0.546647 0.861956 0.139363 0.487401 3.71781 0.869881 1.25287 0.119383 0.730699 -47.5681 6.63249 -16.4225 2.56556 -11.0723 38.4955 -0.828875 12.7991 -0.518451 7.54129 84.2679 21.2727 28.2025 10.2867 16.322 32.7932 4.82998 11.2292 1.68175 1.26609 1.64253 3.94287 120.856 18.8636 40.5997 6.52604 2.6373 6.32232 13.7493 1363.51 -123.945 466.125 -42.1481 -46.8851 -42.0359 162.775 1031.23 -13.0357 343.418 -5.12762 -7.13393 -4.99047 114.023 384.245 1455.5 0.437299 0.0347994 2.53863 1.35004 0.431269 -2.60788 7.49641 0.255365 2.80343 0.0828696 1.87092 1.4976 0.271596 1.12328 0.161351 0.925534 -103.066 1.71546 -31.7624 -0.564005 -16.9782 50.8891 -7.3007 17.5334 -2.55523 10.8831 -31.4004 0.743673 -10.3126 -0.147899 -5.87433 96.3805 2.23596 34.8162 0.802055 0.784855 0.799599 13.4122 48.3372 5.85394 29.5525 2.16643 3.48443 2.19281 18.7711 3138.3 -30.3272 996.89 -11.0995 17.536 -12.2872 300.87 1438.68 -131.235 490.84 -41.4696 -42.8627 -44.3849 171.175 1101.47 3580.92 -0.0135057 -0.034311 0.0495476 0.289489 -1.63668 0.773624 -0.234658 -0.0751963 -0.118038 -0.124156 -0.0898322 -1.43303 0.163777 -0.653279 -0.00485604 -0.54517 -2.11202 1.82712 -0.488601 2.39869 -0.362701 11.3806 -3.13795 3.52159 -2.11406 2.5578 111.596 0.261263 37.3147 -0.106578 22.8972 -3.05784 -0.657587 -1.36802 -0.212031 -1.08431 -0.249616 -0.682412 -44.8891 3.40256 -18.6432 0.975812 -0.117288 1.04342 -8.62239 67.5204 -38.7706 17.9333 -13.7727 -50.92 -12.3644 2.94362 335.554 -58.1076 107.414 -23.0293 -38.872 -23.3474 33.1154 -35.4195 -210.486 -0.619896 0.270855 -2.96014 -2.80172 -0.961008 3.03523 -11.0184 -0.341874 -3.45857 -0.459378 -2.03728 11.6369 -0.00439236 4.30144 0.0103509 2.93704 111.536 -3.21295 39.4336 -3.21324 22.8101 -106.682 -11.5295 -34.6757 -5.09658 -21.1054 67.404 -3.57753 21.3096 -2.74922 13.9745 -146.885 -3.1004 -47.142 -1.03541 -4.33258 -1.07424 -14.5194 374.969 -0.0818109 134.147 -0.0298861 0.418538 -0.0593668 50.9351 -3151.97 57.7332 -1096.38 20.4553 54.8554 20.395 -396.303 -3046.64 -232.171 -1000.26 -80.7557 -107.366 -76.764 -322.666 -1740.54 -4165.45 -0.0759445 -0.0688043 -0.571255 1.11431 -0.333762 0.163403 -1.34505 -0.0879989 -0.573684 -0.233856 -0.214451 -2.88433 0.490839 -1.18545 0.400586 -0.439799 23.5109 -0.0177511 7.94852 1.6088 4.4825 42.7288 5.37321 15.6763 4.22531 9.08194 22.1204 -5.58524 7.19205 -3.40607 4.7469 -17.8667 -0.809428 -7.08179 -0.318817 -2.11583 -0.337222 -3.14494 -90.6853 10.2706 -34.9515 3.3826 8.36331 3.51485 -14.9002 -725.72 -1.15682 -244.53 -0.44979 -34.8168 -0.868809 -83.3552 1228.85 116.58 439.519 40.2873 91.4837 42.7103 167.421 -210.958 -817.124 -0.183931 -0.248678 -0.977943 1.72487 0.128458 -0.00247163 -3.16628 0.153081 -1.12593 0.0507082 -0.613334 -10.3636 -0.330671 -3.5312 -0.179012 -2.1625 42.8051 1.99653 15.1387 1.34274 9.06303 65.9987 -8.37224 23.0871 -4.12503 14.7406 -8.59874 -0.447175 -1.5843 0.51988 -0.175431 -40.8795 1.25179 -14.2801 0.494498 0.352267 0.426449 -5.21319 -323.928 -6.98991 -109.625 -2.34837 -3.83939 -2.31526 -37.7291 -1405.21 -47.268 -488.492 -15.1582 -32.5504 -15.4416 -176.734 1893.98 -140.388 654.629 -52.967 -65.3719 -48.7707 234.811 -469.148 -2142.59 0.00898376 0.0258783 -0.122834 -0.250316 2.14311 -1.01 0.148477 0.0169446 0.0593389 0.0813843 0.0439758 1.11127 0.0049751 0.418859 0.392545 0.306979 5.43646 -0.61647 1.67081 -1.08832 0.999114 -9.03719 2.29584 -2.80211 0.32051 -1.91143 -150.613 1.12929 -49.8731 2.59846 -31.0638 1.84044 0.140173 0.69507 0.0452232 0.674141 0.0509188 0.285643 35.7901 0.108376 12.9713 0.0383156 8.44191 0.0605369 5.0144 -180.458 13.491 -57.047 4.52782 23.8618 4.32159 -16.9441 -244.703 40.2862 -77.8412 12.7941 4.62762 13.4587 -23.5054 20.2783 144.334 0.591364 -0.207138 2.96769 2.6111 0.751723 -3.04734 10.6693 0.393462 3.43525 0.33945 2.16092 -8.78614 0.00441475 -3.12802 -0.06088 -1.70495 -112.672 5.20855 -38.392 3.56502 -21.544 99.8448 -7.65799 31.8288 -1.93135 19.0392 -51.372 -0.187171 -17.5267 0.510411 -10.825 144.37 3.68734 47.1647 1.12221 3.28398 1.19403 15.0235 -279.51 0.0198781 -97.4176 0.00763954 -1.37896 -0.0743455 -35.3098 3208.3 -91.6838 1090.09 -32.1164 -60.0088 -32.8452 374.636 2863.44 -129.805 930.123 -54.3846 -24.8156 -47.391 294.221 1736.47 4084.02 0.0768117 0.130972 0.16455 -1.35817 -0.0481927 1.24096 1.34794 0.153492 0.499756 0.253123 0.288027 5.50816 -0.0106184 1.89624 0.501066 1.09921 -6.69752 -1.30362 -2.6077 -1.82465 -1.38843 -55.7976 -3.76482 -19.5431 -2.02534 -12.2069 3.14292 6.33926 0.736286 6.71343 0.286956 17.7408 1.37853 6.36446 0.473478 2.26862 0.506676 2.43392 173.739 -0.222968 59.2387 -0.0851782 10.5912 -0.0893841 20.6277 204.453 27.0503 75.8453 10.0125 37.6687 8.65379 30.5345 -1719.24 -86.8288 -595.317 -34.6135 -49.4835 -31.595 -214.087 207.55 1020.09 0.267496 0.244332 1.72189 -0.780426 -0.539748 -0.965272 4.51693 0.0812197 1.5845 0.0347713 1.07654 10.5567 0.270993 3.99659 0.356766 2.79113 -72.8494 -1.00888 -24.9091 -1.30706 -14.1311 -26.7368 0.039732 -7.79435 0.653822 -4.46252 38.9935 -1.94643 13.2758 -1.62821 8.24346 57.2046 0.698106 19.7528 0.24724 0.327993 0.250829 7.03279 342.087 5.8856 124.412 2.05516 7.77835 2.11206 48.4178 2311.57 23.7356 784.193 8.85868 31.7806 7.71997 270.624 -686.986 -1.5518 -210.41 -0.0725351 9.01829 -0.988272 -58.2881 643.971 2860.56 +10 0.0766647 -0.00906153 0.482606 -0.0441492 0.632396 -0.619577 1.35942 0.197533 0.524766 0.043362 0.194836 -0.391404 0.153955 -0.121377 -0.451783 -0.374606 -18.1148 0.972067 -5.67065 0.895835 -3.56327 -1.70099 -1.29125 -2.5865 -1.21264 -1.75635 -45.592 -3.30787 -16.6114 -1.80596 -9.79956 18.0789 1.76863 6.66698 0.630605 0.404769 0.618796 2.6607 -12.6797 3.32301 -4.03208 1.09644 -9.76062 1.01591 -1.20822 509.957 -16.6715 163.349 -4.82011 -15.1033 -5.19622 50.0882 -49.152 -25.0186 -55.3535 -7.63936 -23.547 -8.67198 -45.0988 213.716 603.307 -0.786368 0.772068 -2.50328 -3.46663 -2.27909 2.29712 -14.0186 -1.06106 -4.62079 -0.646897 -2.89122 32.4456 0.583898 11.4625 0.248367 6.81606 100.327 -9.1856 33.1846 -5.46339 17.6582 -131.83 -9.53879 -39.271 -7.46164 -26.0072 153.251 2.22057 52.9697 1.62541 33.3844 -187.433 -9.7904 -62.192 -3.57646 -6.24245 -3.43222 -20.3566 1022.63 12.5919 354.726 4.59838 5.60483 4.43447 127.468 -3015.73 174.002 -1000.7 53.6179 100.706 55.9199 -330.089 -3759.94 -213.287 -1169.64 -61.4941 -165.522 -61.4615 -330.033 -2227.58 -3611.54 -0.763082 1.70168 -1.04878 -7.8753 -4.71562 4.02391 -13.8548 -1.20205 -4.63276 -0.834547 -3.03409 73.4331 0.530026 24.0537 0.222634 14.33 37.1612 -10.276 12.2514 -7.94296 7.9571 -302.665 -9.3436 -106.488 -14.5698 -67.7293 340.311 18.2752 104.932 10.6774 59.5284 -188.664 -11.2016 -63.042 -3.78549 -7.80236 -3.79843 -21.1107 2376.67 11.6894 783.227 3.78943 5.23411 3.82445 255.19 -987.54 176.328 -327.037 62.4842 137.156 60.3671 -107.566 -8724.05 -210.154 -3018.72 -85.2106 -314.096 -84.1273 -1081.29 -2283.63 -398.286 -0.250315 -0.197049 -1.55608 0.438852 -0.340025 1.34946 -4.1802 0.0329914 -1.4637 -0.151707 -0.903192 -8.46536 -0.00710167 -3.27349 -0.595214 -2.15019 67.5401 1.87507 22.3208 0.870472 13.0169 15.9156 -0.320756 4.73983 -1.27544 2.89092 23.377 0.812134 6.42214 0.443411 4.00182 -52.3563 0.265965 -18.0474 0.102646 -1.3212 0.0935677 -6.4195 -272.758 -0.164068 -100.656 -0.0517898 -12.8992 -0.184096 -40.18 -2198.63 -42.3966 -729.515 -14.4287 -21.2495 -13.6586 -240.521 432.9 -4.75051 134.538 -1.72042 -22.1186 -0.591186 38.1904 -582.892 -2518.98 -0.00629821 -0.0170596 0.0217267 0.078604 -0.403234 0.17438 -0.107155 -0.0140528 -0.0352245 0.0189068 -0.0202206 -0.735879 0.0375939 -0.27151 0.239549 -0.174933 -0.904172 0.839951 -0.536077 0.44873 -0.497523 2.83775 -1.22289 0.930003 -1.8171 0.591609 28.5462 0.0749852 9.03913 0.16964 5.20337 -1.36732 -0.119741 -0.451818 -0.0400692 0.159901 -0.0398691 -0.14801 -23.8069 0.810106 -8.50364 0.274775 5.16021 0.310713 -3.20885 28.2209 -17.4337 14.3088 -4.88407 -9.28506 -5.55334 7.90663 76.8362 -21.6888 25.3483 -7.98091 -32.5252 -7.60137 8.28522 -15.5086 -103.097 -0.918865 1.06713 -2.51252 -3.95099 -2.33683 1.85642 -16.3367 -0.960382 -5.81012 -0.660624 -3.62686 46.0371 0.707509 16.0417 0.294164 9.87118 93.9055 -6.66733 28.6679 -4.03751 14.8903 -148.835 2.42987 -52.6299 -5.62861 -34.3888 167.403 4.764 57.341 0.937202 36.4868 -217.841 -8.78533 -75.9693 -3.21937 -6.11468 -3.13625 -27.6126 1489.57 15.4631 511.766 5.40212 6.71875 5.27675 180.799 -2632.3 114.887 -830.024 32.8988 67.9965 35.6896 -246.072 -4205.01 33.6562 -1459.55 17.6227 -123.019 11.342 -525.646 -2582.04 -3963.25 0.0114541 0.00995559 0.083173 -0.149494 0.050303 -0.0373006 0.201315 0.0807671 0.0801476 -0.0845686 0.0278421 0.431505 0.163904 0.181153 -0.611626 0.0461554 -3.17881 -0.166794 -1.04943 0.247969 -0.634295 -5.33958 -0.166511 -1.93469 -1.14898 -1.26861 -3.6882 -6.15992 -1.19368 -3.841 -0.970838 2.65371 0.711886 1.00005 0.256141 -0.739833 0.250093 0.408069 14.027 3.55343 5.48668 1.1775 -13.249 1.1637 2.37392 91.1187 3.37443 30.2318 1.10304 -4.59546 1.20473 9.90768 -143.038 -3.21879 -50.4805 -1.96027 -20.8142 -1.2019 -18.6999 31.0941 127.872 -0.413399 -0.0347292 -2.3855 -1.23457 -0.678532 2.57711 -7.08669 -0.0982394 -2.65735 -0.0776933 -1.7256 -1.49458 -0.15527 -0.875053 -0.245216 -0.694568 96.8493 0.609348 29.23 1.43647 15.6596 -46.5365 2.28616 -16.589 -0.298532 -10.4464 49.4035 -0.336036 15.4612 -0.269453 9.60141 -91.1127 -0.886618 -32.9745 -0.339564 -0.736412 -0.300648 -12.826 -48.2397 -3.35087 -24.2004 -1.27676 -5.28899 -1.25914 -13.7794 -2949 -16.5942 -924.244 -4.48921 -34.8796 -3.4301 -269.92 -1315.63 37.269 -459.323 14.5017 -10.47 13.8217 -166.998 -1041.27 -3390.99 0.0163774 0.0305824 0.0159196 -0.244003 0.0117123 0.257583 0.284553 0.141071 0.0723257 0.0912177 0.0148752 1.2773 -0.0670425 0.498607 -0.319061 0.275351 -0.678588 -1.25435 -0.112768 -1.05061 0.0931056 -9.59244 -0.637251 -2.79013 1.0054 -1.69535 -0.798593 -6.36083 -2.40887 -3.28257 -2.43188 3.70803 1.23078 1.04374 0.451155 0.799373 0.430054 0.209771 40.011 -1.38437 14.8698 -0.31484 -6.64881 -0.330077 5.96952 21.6942 26.7889 4.81951 8.44927 22.457 8.97105 0.0404829 -282.829 -15.5379 -87.0347 -7.09664 17.5012 -4.57936 -23.1653 42.9508 220.493 0.588542 -0.247725 2.77691 2.5818 1.21288 -2.94652 10.4611 0.378069 3.26638 0.304741 1.9756 -10.6431 -0.0863369 -3.77527 -0.31508 -2.4152 -104.632 4.50961 -37.5557 3.16824 -21.3286 98.3084 7.89361 30.9901 2.36377 18.9686 -85.07 1.68648 -29.0126 0.258517 -17.7568 139.455 3.41894 44.6042 1.17408 2.94564 1.11531 13.6953 -342.948 -1.86614 -119.279 -0.653643 -6.94788 -0.683386 -42.7998 2956.87 -82.3351 1039.12 -29.1972 -54.3592 -28.8964 382.629 2807.5 161.955 903.4 54.2494 54.5254 52.1482 278.835 1652.5 3986.76 -0.129965 -0.0903619 -1.14328 -0.835706 1.27011 1.16353 -2.30182 -0.587636 -0.845201 -0.333589 -0.478082 -3.78805 0.379158 -1.60033 -0.114343 -1.03587 47.0535 -4.49511 14.9056 -1.08661 9.49384 -32.0456 8.964 -12.6881 0.614165 -7.83955 -84.1782 -13.6679 -30.179 -7.56083 -18.2352 -30.5757 -5.25542 -10.9099 -2.00677 -3.03097 -1.91999 -4.11163 -119.099 7.92418 -46.8131 2.43163 -2.44021 2.54858 -20.4523 -1452.42 89.4553 -468.768 29.0986 18.9372 30.1575 -146.083 -921.607 161.695 -347.483 77.7115 3.92094 59.719 -145.53 -361.017 -1308.34 0.198567 0.268085 1.07428 -1.81498 -0.606754 0.253518 3.41823 -0.0773622 1.03149 0.0575668 0.573015 11.1724 0.180814 4.02281 0.304333 2.42526 -47.0217 -1.72767 -15.7545 -1.21217 -9.31061 -69.4465 -0.0347433 -22.0407 -0.943488 -14.4953 40.6149 1.39862 13.1629 -0.456387 7.55618 44.1324 -0.594821 13.8323 -0.251655 0.586384 -0.247166 4.05532 349.208 3.87505 122.682 1.1062 6.45928 1.29904 45.0486 1543.63 41.7359 517.451 12.9814 30.0045 13.6319 174.812 -1992.92 -21.4837 -645.734 1.79872 -32.3039 -4.19504 -202.462 506.478 2311.9 -0.00688941 -0.0185284 0.0802499 0.178563 -1.43092 0.654826 -0.113863 -0.0159746 -0.0313418 0.0114128 -0.0192698 -0.795647 -0.0333003 -0.232469 0.128527 -0.136799 -3.55175 0.645275 -1.30854 0.228962 -0.750449 6.44668 -0.863414 2.26854 -1.92872 1.43269 100.562 2.4572 32.8831 2.32438 20.4909 -1.41138 -0.132123 -0.415988 -0.0457528 0.0930758 -0.0451472 -0.102059 -25.625 -0.716105 -7.83951 -0.238847 2.74989 -0.247993 -2.14234 117.897 -14.1808 42.0714 -4.45625 -4.92173 -4.74934 15.8451 174.559 -14.7605 60.3957 -5.52988 -33.9903 -5.24498 21.5924 -15.5509 -106.824 0.529568 -0.171941 2.60271 2.20587 1.25992 -2.88948 9.55438 0.218387 2.93123 0.295146 1.73039 -7.2932 -0.158459 -2.57287 -0.305801 -1.9573 -98.8151 1.85265 -34.1845 2.58785 -19.0312 84.3495 -3.4951 26.6982 -0.0614561 14.7355 -86.1015 -0.238197 -29.1165 -0.136571 -18.1167 129.284 2.09358 40.9276 0.577762 2.86114 0.630895 12.2241 -232.016 -3.42187 -80.363 -1.27521 -6.55844 -1.17922 -28.7524 2813.73 -28.8627 965.785 -10.7364 -42.4019 -11.3698 338.745 2419.05 -52.7917 782.121 -26.4034 9.05606 -21.6901 244.811 1555.02 3704.03 0.049887 0.087133 0.11332 -0.837382 -0.285667 0.83224 0.875447 0.163539 0.278234 0.0697434 0.148113 3.66448 0.0175826 1.04032 -0.184132 0.56076 -4.61236 -1.12013 -1.28283 -0.670006 -0.587332 -34.4021 -3.79983 -13.1091 -1.17968 -8.23587 18.63 -3.74202 8.05071 -2.63214 5.18987 11.5221 1.45555 3.72691 0.553234 0.642897 0.506637 1.1615 115.586 0.369939 34.7587 0.12774 -3.83549 0.0881655 8.97361 140.8 23.1542 41.7918 7.36584 14.0038 8.38234 10.439 -1060 -83.9075 -388.812 -35.8932 -29.0908 -31.9442 -154.357 134.798 669.227 0.277958 0.253183 1.80098 -0.781092 -0.791892 -0.899397 4.69359 0.0233949 1.52882 -0.00456676 0.928173 10.9391 0.198432 3.71992 0.0701656 2.18743 -76.1954 -1.98304 -25.6128 -2.17854 -14.2972 -26.7596 1.29602 -9.6923 0.779981 -6.76814 57.2094 -2.71268 17.2837 -2.55881 9.68734 59.4419 0.210375 19.5321 0.0846449 -0.00279145 0.071744 6.34388 354.48 4.31917 119.815 1.43862 1.58945 1.46762 41.2221 2417.75 44.4528 810.895 15.0621 50.4055 14.9142 273.795 -687.572 19.9661 -242.987 7.37069 11.1775 7.35108 -90.0451 669.156 2970.27 +11 -0.589611 0.197384 -2.97496 -2.58925 -0.709016 3.03521 -10.455 0.273285 -3.35203 -0.054791 -2.15242 8.52582 -0.0860261 3.40851 -0.115292 2.14901 111.666 2.4129 35.6187 -1.20966 19.3212 -99.759 -1.70064 -37.2362 1.11711 -22.3967 51.1158 2.77629 16.2206 1.05947 10.1863 -139.04 2.2899 -45.2114 0.852895 -0.642067 0.817421 -14.3013 276.198 -1.81501 104.342 -0.526643 -2.41445 -0.614226 43.147 -3143.56 -54.974 -1019.38 -13.9067 12.1651 -16.1787 -320.815 -2882.65 -41.2001 -1041.47 -8.8602 10.575 -11.0726 -402.054 -1643.64 -4206.34 0.0228807 0.0159219 0.204602 0.160924 -0.213043 -0.221417 0.407895 0.534847 0.110775 -0.0470239 0.075244 0.669107 -0.799908 0.29315 -0.893128 0.227712 -8.20013 3.96896 -2.77296 0.157545 -1.8654 6.11964 -23.7212 2.58558 -10.8155 1.96133 14.3254 -20.6238 5.01193 -13.5635 3.11541 5.45367 4.77705 1.59856 1.64178 -0.405289 1.64059 0.377884 21.0891 -16.8011 8.50807 -5.08847 -18.7586 -5.23161 3.80352 246.486 -78.7119 83.0062 -24.625 -2.43977 -25.8233 28.1573 174.539 -449.557 68.7954 -149.041 -204.549 -146.652 30.2931 64.8151 233.251 0.374761 0.251774 2.66651 0.00679301 -2.73292 -1.17071 6.80429 -0.290868 2.22281 -0.262768 1.39337 10.8649 -0.36821 3.7618 -0.445377 2.37587 -94.4814 -2.46342 -32.1694 -1.49527 -18.1157 0.26107 -3.04954 0.378373 -1.65968 -0.00779374 197.226 6.94155 65.6718 4.39783 40.0487 92.6558 -2.49852 30.4851 -0.847081 -2.27437 -0.84161 9.89096 351.644 -7.90728 120.261 -2.6219 -9.54609 -2.64167 42.05 2510.8 58.1991 849.564 20.3278 35.5529 19.5658 291.621 7.52512 -58.5738 8.10964 -20.2563 -31.8632 -19.8966 6.40212 1121.53 4063.18 -0.458068 1.20007 -0.690618 -8.90526 -10.4448 7.17305 -7.64964 -0.473651 -2.34054 -0.860787 -1.52294 51.556 0.328378 17.7488 -0.299926 10.9664 29.9756 -12.4673 7.52512 -9.34905 1.47033 -322.961 -7.45601 -111.174 0.0582934 -72.078 718.085 -6.47243 236.469 -0.853911 144.534 -95.8105 -3.97233 -30.2041 -1.35885 -7.28713 -1.29317 -8.90769 1661.16 7.12386 566.031 2.44636 -5.74972 2.72852 196.984 -975.794 269.81 -272.095 96.8663 201.846 88.4705 -55.7972 -8784.48 -156.829 -3001.93 -55.6453 -19.4219 -53.6322 -1049.14 -1066.68 64.925 -0.363202 -0.0406359 -1.97483 -0.941421 -1.16389 2.27514 -6.17936 0.0881061 -2.02749 -0.095155 -1.21477 -1.75285 -0.0676735 -0.232354 -0.507999 0.101179 82.1842 -0.383655 26.8736 -1.76864 15.0958 -33.9871 -2.56503 -11.0062 -1.9097 -6.64655 82.3953 0.896235 26.7894 0.130044 16.7629 -78.8497 0.738179 -26.0228 0.244755 -0.863379 0.268344 -8.4798 -56.7079 -1.46126 -11.3183 -0.488487 -10.9715 -0.472347 1.37615 -2565.12 3.99386 -845.882 -0.130032 32.0697 1.87069 -276.148 -920.248 -50.9192 -301.204 -14.0223 -37.7672 -15.2825 -96.7877 -894.343 -3001.3 0.00846667 0.0152702 0.0136799 -0.136764 -0.0173547 0.139148 0.150531 0.160424 0.0787122 0.129795 0.0567698 0.658773 0.220382 0.281812 0.147203 0.203538 -0.511287 -2.61676 -0.316591 -2.2678 -0.174971 -5.15196 -2.03962 -1.68654 -0.333577 -0.780681 1.24323 -3.11768 -0.265605 -3.15296 -0.166767 2.00725 1.42839 0.923809 0.469123 1.15606 0.48689 0.474501 21.3152 4.75667 8.45046 1.55198 3.18061 1.59685 3.68886 14.332 48.9537 7.51862 15.7433 42.4202 16.1204 4.21695 -145.557 -38.8358 -47.9752 -11.9895 -6.87155 -12.9463 -15.719 23.7916 122.101 0.265737 0.299805 1.72049 -1.43642 -2.1582 0.171682 4.67055 -0.286333 1.6589 -0.298825 1.07017 12.9945 -0.371023 4.64929 -0.548818 2.84905 -65.7557 -4.23922 -22.3024 -3.01435 -12.2039 -51.3054 0.331362 -17.4124 1.14581 -11.3256 158.238 -10.0552 52.0448 -6.52563 31.1342 61.5666 -2.4673 21.4391 -0.790356 -2.54836 -0.798256 7.73602 422.414 -7.99881 147.76 -2.60379 -11.7186 -2.60172 53.8817 1884.85 84.8791 636.72 29.8204 60.5638 29.0152 218.07 -1374.38 3.56272 -464.02 1.62875 17.6307 0.970197 -158.654 721.39 3197.07 0.0770569 0.0667237 0.58206 -1.05657 0.36674 -0.216108 1.32095 0.0786686 0.375188 -0.0158613 0.114736 2.87147 0.476289 0.632193 -0.0397995 -0.00278176 -23.6311 -0.81626 -7.50779 0.476977 -4.46718 -39.8269 2.47353 -13.2355 0.778076 -7.62155 -26.7021 -1.54786 -9.64195 -0.144754 -6.61905 16.9833 0.682599 5.11666 0.238444 -0.122813 0.195101 1.34033 92.6808 10.2675 23.9231 3.57595 -0.832319 3.35175 3.29319 719.553 17.6005 233.141 6.36735 -8.2868 6.86757 73.6773 -1125.95 41.6394 -374.972 12.3187 10.5195 13.5753 -124.584 194.091 822.566 -0.4711 0.151127 -2.17323 -1.79316 -1.74066 2.55923 -8.18525 0.218008 -2.72914 -0.110642 -1.72867 6.31199 -0.477203 2.20581 -0.128949 1.4484 92.6363 -0.291236 30.3512 -3.14655 16.9027 -70.494 -8.64684 -22.0678 -3.88664 -13.4712 118.686 0.095555 41.4756 0.922013 25.9059 -106.663 1.74295 -35.6588 0.753416 -1.16055 0.640569 -11.9562 197.72 -9.88795 68.0907 -3.03678 -2.6229 -3.25384 24.1693 -2961.54 -1.28473 -976.703 4.49588 58.1446 0.712208 -318.393 -2078.49 -192.099 -670.341 -57.2118 -93.0158 -53.7065 -201.44 -1235.49 -3093.22 -0.0106199 -0.0185823 -0.0213724 0.182503 0.0267455 -0.178451 -0.188764 0.00882819 -0.0883392 0.0894515 -0.0511999 -0.798357 -0.0171472 -0.279339 0.335055 -0.143371 0.805299 -0.234816 0.446578 -1.22929 0.287976 6.94926 -2.21485 3.16139 -1.50536 2.16124 -1.8759 6.05393 -0.00155771 1.48907 0.380956 -2.51639 0.0773951 -1.06614 0.00127835 0.790697 0.0199841 -0.505673 -25.7251 -0.369211 -8.86463 -0.125613 7.18409 -0.051848 -3.15354 -22.7574 4.40367 -10.9654 2.37858 23.1185 1.96055 -5.91196 198.457 -41.3429 82.3418 -13.9468 -27.987 -13.2906 38.2152 -29.8184 -150.164 0.335518 0.28716 2.35801 -0.614261 -2.81325 -0.521588 5.94237 -0.0268407 1.92804 -0.179848 1.06019 12.038 -0.296944 4.44037 -0.422007 2.69989 -97.0476 1.47342 -34.1083 1.80449 -20.2816 -23.5542 -4.79472 -8.04514 -2.38056 -5.15546 186.451 3.55126 60.4603 3.43113 35.4408 78.934 -0.104472 25.9163 0.0013858 -1.39421 -0.0694543 8.42533 378.481 -6.15053 135.241 -1.94747 -8.70711 -2.05895 51.1345 2995.61 -24.0374 1036.09 -9.31765 -30.0725 -9.08174 370.846 -677.4 -99.4036 -230.849 -37.6789 -51.4151 -35.3991 -81.3683 932.001 3554.73 -0.00780579 -0.00614178 -0.057258 0.0890461 -0.0387767 0.0334353 -0.134373 -0.209358 -0.0100149 -0.379587 0.0199859 -0.255958 0.209289 -0.152713 -0.132102 -0.0256885 2.50622 0.544701 0.873285 1.29453 0.61712 3.40717 4.7745 0.380897 2.94413 0.200622 2.59563 -0.161982 0.0711929 -0.504391 0.0668211 -1.73487 -1.80479 -0.280947 -0.666501 -3.27077 -0.6342 0.132548 -8.00029 4.35859 -4.07237 1.4313 -2.75538 1.26274 -2.30812 -82.274 -12.1302 -28.3147 -3.85423 -28.5165 -3.23131 -9.89197 97.7762 92.3648 18.28 33.6687 57.0249 32.1478 -4.13289 -19.91 -77.3074 -0.199477 -0.202303 -1.22039 0.902049 -0.411732 0.964708 -3.29681 0.0104795 -1.07324 -0.057244 -0.641815 -8.68731 -0.0970761 -2.82703 -0.334061 -1.71646 54.013 -0.416719 18.2584 -0.773908 10.8717 32.5668 -2.41212 11.0032 -2.73107 6.78331 28.9357 -3.07553 7.50608 -2.38013 4.57696 -40.8655 0.0832796 -13.4144 0.02232 -0.508819 0.0367254 -4.33877 -279.788 -2.09648 -91.7969 -0.668829 -7.27867 -0.647207 -29.654 -1792.91 7.72036 -603.479 2.43859 14.9202 2.97216 -205.02 881.821 -39.3723 296.855 -12.9453 -45.1267 -13.2994 100.885 -450.263 -2113.08 -0.00531189 -0.0140072 0.0590591 0.134739 -1.06011 0.480358 -0.0958363 0.0775476 -0.0429843 0.104977 -0.0276802 -0.59414 -0.00777334 -0.218517 0.12674 -0.127768 -2.24225 -1.27922 -0.68018 -1.20458 -0.431808 5.15222 1.99587 1.70621 2.1647 1.129 72.4466 0.852979 23.8574 0.600807 14.2968 -1.2968 0.698312 -0.533055 0.234515 0.944993 0.247308 -0.248606 -18.9011 -0.169847 -6.73591 -0.047059 2.68203 -0.0274134 -2.53401 63.8474 24.4266 20.1019 7.44932 23.0193 7.74113 6.21043 147.76 39.0167 49.2156 14.2187 42.0125 14.1743 16.4387 -15.5978 -91.4562 0.0922141 0.163361 0.172581 -1.67693 1.46634 0.153524 1.61823 -0.168863 0.617019 -0.194777 0.428864 6.87036 -0.0214942 2.47576 -0.204959 1.60245 -7.02441 -0.174472 -2.06113 -0.147129 -0.772761 -68.893 6.57597 -25.5157 4.40852 -17.8424 -95.6284 0.060146 -32.3521 -2.08253 -19.7506 21.2982 -1.44354 7.79028 -0.452731 -1.65182 -0.474393 3.05691 216.706 -0.451586 76.2137 -0.141773 -4.24156 -0.158363 28.0139 214.431 4.09643 65.8336 1.04242 3.55532 1.30418 17.9998 -2122.74 123.358 -763.506 43.3401 80.8277 43.0294 -293.466 249.169 1244.48 0.0124251 0.0332133 -0.0455563 -0.136552 0.754371 -0.331117 0.20981 0.0316837 0.0518546 -0.0138134 0.0230326 1.43503 0.151416 0.379344 -0.0614309 0.189709 1.92739 -0.211598 0.630094 0.489662 0.433587 -4.67816 -0.625936 -1.60482 0.782994 -1.12174 -54.4987 0.160189 -18.0816 -0.0227571 -11.0884 2.65713 0.26808 0.733921 0.0979496 -0.115027 0.0949418 0.141314 46.5017 3.27531 13.3706 1.15613 -1.31744 1.12439 3.01183 -61.1577 4.4128 -20.1355 0.996207 -10.4676 1.18997 -6.55 -120.203 -11.1127 -40.9446 -4.16324 13.0307 -3.91728 -14.2556 29.9122 200.212 +12 0.436805 -0.133087 2.13333 1.72118 1.68192 -2.69574 7.74542 -0.435369 2.71093 -0.0345115 1.58514 -5.74856 -0.0505363 -1.81517 0.150458 -1.44269 -80.0751 -4.70116 -25.8917 -0.650925 -14.4522 66.314 4.17075 23.9631 0.230766 14.3504 -121.256 0.292328 -40.4775 -0.877893 -24.6408 103.006 -3.76141 35.5124 -1.22869 -0.190193 -1.26194 12.6322 -186.227 -1.12036 -59.9212 -0.280664 3.19853 -0.349659 -18.4579 2254.23 95.178 737.556 31.5458 19.7726 30.9687 236.648 1916.22 85.9553 677.1 23.5865 11.7211 25.5671 252.571 1217.67 3160.83 -0.0149926 -0.0139839 -0.107963 0.223573 -0.0608831 0.03349 -0.267274 0.250365 -0.0695169 0.221374 -0.0524884 -0.587664 0.0715222 -0.0968002 0.150786 -0.118959 4.327 -0.880707 1.49895 -0.834067 0.868566 8.50209 -4.06405 2.82818 -2.38457 1.55386 4.09391 -2.51324 1.10842 -1.51355 0.541919 -3.57352 2.22529 -1.0201 0.786944 1.96414 0.763398 -0.237973 -18.5221 1.49699 -4.09649 0.619205 3.16135 0.529971 0.0149236 -130.065 17.2144 -44.5162 5.76196 16.3356 5.52159 -15.6139 242.489 -75.216 81.0516 -27.9927 -43.8155 -26.5006 27.2728 -42.4702 -164.695 0.288581 0.22877 1.80043 -0.444953 -0.182086 -1.22082 5.23958 -0.212512 1.65758 -0.12476 0.975116 9.87222 -0.184192 3.13587 -0.120855 1.73988 -63.7939 -3.66608 -21.5884 -2.13422 -11.7445 -17.1005 1.27822 -5.61582 0.235447 -3.46652 13.1405 0.495721 5.36999 0.364928 4.3244 71.3487 -1.81985 22.9839 -0.553285 -1.04705 -0.619043 7.12847 319.515 -3.94021 103.184 -1.26117 -2.54979 -1.34906 32.1578 1695.29 74.7779 571.281 23.1307 43.9295 24.3423 194.61 -492.907 22.8331 -162.857 6.83622 2.59645 7.55168 -52.9314 863.621 3252.91 0.245013 -0.370882 0.493324 3.72927 7.1331 -4.39184 4.09167 0.234706 1.42098 0.376457 1.15722 -15.9334 0.348709 -4.73766 0.152862 -2.08355 -21.4122 0.0277463 -8.13497 -1.49881 -4.3712 135.247 4.78242 53.367 -1.1153 36.8026 -490.406 -0.351016 -154.47 -3.94571 -90.7905 51.2475 1.96908 17.5673 0.592697 3.19668 0.68267 6.17469 -513.382 7.46871 -158.873 2.46041 3.06941 2.69754 -44.6889 697.031 -0.0619676 254.252 -0.208988 33.2749 -1.18499 99.5998 3678.7 95.7777 1380.62 43.0597 -11.648 36.2688 561.43 570.548 777.037 -0.57282 0.0315507 -3.53776 -2.51115 1.41718 3.09333 -9.74571 0.0411764 -3.37437 0.202973 -2.17329 1.36096 0.131992 0.358697 0.480237 0.14967 147.227 -3.82081 47.8646 -3.79723 26.9267 -90.6574 2.06661 -29.8294 0.41593 -17.2455 -100.326 -3.85445 -31.4917 -0.924544 -17.2562 -124.357 0.332425 -42.5449 0.107099 1.64161 0.137847 -14.913 44.0294 2.8481 12.6332 0.961956 10.3694 0.954764 2.74491 -4595.21 72.3567 -1509.56 22.8943 70.5355 25.1404 -489.087 -2454.68 24.9861 -811.941 13.0257 -1.28217 10.4383 -266.318 -1410.5 -4434.93 0.0574061 0.104864 0.0639576 -0.87724 0.0519274 0.894308 1.02064 0.0684189 0.326824 -0.049709 0.198132 4.52394 0.172971 1.41496 -0.360046 0.862549 -2.39042 -0.492743 -0.929569 0.736564 -0.590029 -33.0459 0.637788 -10.9601 1.75165 -6.49741 -3.7199 -0.546571 -0.595488 1.8098 -0.36268 13.6096 0.623706 4.42471 0.245134 -0.426777 0.225947 1.40435 146.376 3.75092 46.808 1.29894 -7.72971 1.25908 14.3186 67.0067 9.45531 24.8627 1.34631 -13.5748 1.74428 10.0764 -933.639 9.32389 -310.404 3.43134 29.2174 3.12839 -102.892 161.313 832.401 -0.258285 -0.295473 -1.62888 1.45555 1.73223 -0.0940883 -4.53958 0.258524 -1.4602 0.243315 -0.901441 -12.8067 0.329537 -3.70536 0.306425 -2.05713 62.2546 3.3813 20.9462 2.24271 11.2619 51.9889 -2.83759 17.9021 -2.38836 10.9863 -127.006 -1.96078 -41.9412 -1.96644 -24.6344 -59.8401 2.22429 -19.5005 0.718063 2.06272 0.713984 -6.18504 -416.309 7.10035 -126.625 2.33643 6.46813 2.27074 -33.9291 -1784.49 -68.2786 -599.592 -24.9421 -45.6604 -23.6815 -202.991 1392.69 -48.2896 474.806 -15.9772 -39.7834 -15.804 165.349 -701.161 -3121.05 0.170609 0.113369 1.48194 1.1077 -1.61223 -1.51724 2.92467 -0.236007 0.796623 0.101077 0.451791 4.87888 0.226266 1.34103 0.598721 0.789007 -60.1655 -5.37476 -21.5976 0.223918 -13.6455 41.7544 14.2407 13.5293 11.1045 7.43155 117.385 -7.45786 36.8026 1.63085 21.8251 37.6022 -2.00447 11.0366 -0.57087 0.895448 -0.684788 2.68438 157.473 4.90077 46.39 1.79414 12.9239 1.50023 11.395 1832 111.73 643.978 41.3538 -0.992128 37.1951 237.328 1180.44 273.62 386.585 93.9095 213.637 90.7232 124.076 429.731 1712.58 0.372799 -0.125386 1.72066 1.37737 1.88266 -2.32999 6.47729 -0.346065 2.34753 -0.085666 1.62386 -5.23687 0.202817 -1.12697 -0.218183 -0.195701 -73.3451 -0.881752 -24.1448 1.80081 -13.3565 54.1481 5.58972 16.7725 1.86319 10.2495 -128.368 0.647549 -42.8734 -0.853024 -25.2946 84.4061 -2.88693 29.8501 -1.02967 -0.586453 -1.0122 11.0013 -164.042 4.17113 -41.8093 1.17116 -4.61436 1.28146 -5.44972 2344.81 24.7245 775.741 5.99959 -31.3198 7.74068 254.558 1596.54 126.875 511.401 40.8984 49.3887 34.9116 151.045 977.691 2429.52 -0.00842103 -0.0225764 0.028921 0.106836 -0.551583 0.240398 -0.14968 0.0741405 -0.0372071 0.155531 -0.0197746 -0.96996 0.0535859 -0.256147 0.494277 -0.175416 -1.08973 -1.3562 -0.381527 -2.00621 -0.392289 4.06805 2.62845 1.39709 1.30216 1.06321 38.6874 0.102264 12.5933 0.188742 7.62669 -1.99537 0.658063 -0.553522 0.230889 1.37885 0.21252 -0.107837 -31.2546 1.15007 -8.98201 0.409592 10.6016 0.32219 -2.02915 30.7953 25.5779 10.6413 8.71077 37.852 8.60689 3.67828 116.176 50.5253 39.567 17.4321 25.1855 17.3059 13.7009 -23.6445 -145.683 0.173294 0.160257 1.08188 -0.664086 0.731738 -1.15156 3.06922 -0.0901435 1.02397 -0.139105 0.70028 6.71809 0.221946 2.55202 -0.0699646 1.87134 -44.5265 -0.167796 -15.7809 0.79338 -9.31752 -25.4648 3.90652 -7.8389 2.38 -4.87279 -48.4967 2.09433 -15.6971 2.17515 -9.39482 40.7692 -0.72946 13.635 -0.20461 -1.12935 -0.283432 4.58721 211.221 4.69311 77.0249 1.39012 -1.38929 1.38249 30.2307 1374.42 6.33561 478.078 0.404655 -13.0868 1.05524 173.026 -732.347 66.8172 -233.109 19.4449 39.3899 21.455 -68.4855 481.377 1875.26 -0.0189321 -0.0149034 -0.139096 0.216298 -0.0937476 0.0805623 -0.325907 0.176958 -0.169617 0.311794 -0.11581 -0.621099 -0.182451 -0.143851 0.084297 -0.110196 6.08833 -0.263385 1.80793 -0.735267 1.01533 8.2762 -5.39829 3.45642 -4.13603 1.90551 6.27528 1.49426 2.17616 1.76811 1.3376 -4.20774 1.51635 -1.93227 0.551303 2.67503 0.537632 -0.998775 -19.4132 -3.80778 -5.15764 -1.24459 1.74999 -1.12502 -0.876203 -199.868 5.25602 -61.9229 1.56211 15.6415 1.23776 -17.6139 237.504 -100.796 92.8287 -33.5883 -77.4297 -33.5694 40.6714 -48.2895 -187.523 -0.316781 -0.292475 -2.23824 0.832926 2.98258 0.298546 -5.23552 0.0111894 -1.78181 0.0925471 -1.06983 -12.5595 0.0844225 -4.42896 0.382183 -2.72207 99.0616 -1.85808 33.645 -1.77426 20.2609 30.0712 2.7777 9.48668 1.50226 5.96447 -209.61 -6.3899 -69.1621 -2.64686 -40.9219 -64.8966 0.0871942 -21.9427 0.0203713 0.707962 0.0255881 -7.52496 -404.498 1.79506 -140.053 0.596937 8.05255 0.582693 -50.1671 -3288.25 38.3644 -1110.31 12.7122 35.2175 13.1119 -379.692 814.248 53.9924 261.953 17.9989 30.9717 17.8821 81.1259 -715.042 -3271.26 0.00178471 0.0046033 -0.0186486 -0.0442558 0.337971 -0.151272 0.0321994 -0.0282246 0.0262731 -0.0815523 0.0269469 0.195257 0.205613 0.0694461 0.0449244 0.0112952 0.708017 0.847255 -0.125005 1.55734 -0.330789 -1.69228 -2.90283 -0.591768 -2.06414 -0.140892 -23.0966 -0.319215 -8.30412 -0.539745 -5.25968 0.435703 -0.254196 0.285825 -0.0978847 -0.735008 -0.0940376 0.191765 6.21164 4.36236 2.16348 1.51543 0.954725 1.4835 0.784831 -20.1605 -16.1287 0.10268 -5.42046 -29.6114 -5.11731 4.56284 -48.5329 -55.7815 -16.7647 -19.6029 -39.6702 -19.6904 -5.99275 5.24059 30.3727 -0.0935494 -0.165183 -0.193731 1.68522 -1.15566 -0.322422 -1.64166 0.181353 -0.594708 0.258273 -0.429539 -6.94699 0.00840996 -2.06203 0.261162 -1.14938 7.88525 -0.242779 3.22321 -1.02127 2.26788 69.2338 -5.98841 25.3872 -4.2917 17.6671 75.367 0.569944 24.4981 1.22231 15.047 -21.6066 1.55258 -7.62893 0.492571 2.20813 0.493126 -2.84321 -219.123 0.176445 -67.7833 0.0490039 5.42264 0.0547694 -19.2231 -240.71 4.3282 -92.4106 1.60722 20.1541 1.65034 -39.1385 2133.24 -111.23 762.05 -38.7383 -78.38 -38.2576 290.664 -252.776 -1260.75 0.0275148 0.048772 0.0465229 -0.455696 -0.0289262 0.45065 0.464615 -0.0473281 0.161357 -0.112611 0.077532 2.10726 0.0646323 0.715179 -0.307663 0.337762 -1.96828 1.58377 -0.797725 2.31216 -0.381459 -15.6118 2.08708 -5.51866 1.9083 -3.49244 2.08974 3.17061 -0.0403866 3.36909 -0.270846 5.88411 -0.398318 2.01807 -0.130781 -0.947234 -0.135627 0.708402 68.2852 1.40251 23.0501 0.424035 -6.63231 0.435119 7.86519 62.4554 -33.4382 23.826 -11.2161 -48.7997 -10.935 9.95944 -401.136 34.4473 -139.433 11.0615 31.4148 11.1985 -49.9173 66.2393 367.048 +13 0.54715 -0.171543 2.71564 2.2975 1.08511 -2.91681 9.70206 -0.297068 3.44623 -0.104144 2.25923 -7.40961 -0.0718875 -1.98628 -0.293487 -1.02156 -101.932 -2.10715 -32.084 0.485522 -17.228 88.5184 0.0174179 33.4767 -2.38478 20.6113 -78.2302 2.73993 -25.3233 1.52213 -14.7258 129.028 -2.51034 44.9309 -0.919649 -0.778304 -0.910279 16.3008 -240.038 -1.58984 -69.6035 -0.517406 -6.40408 -0.572867 -16.1477 2869.54 48.3913 922.455 12.3428 0.506767 14.1273 284.659 2557.84 7.82351 932.518 -1.85142 -36.2288 0.00844055 365.546 1525.28 3942.9 -0.0417042 -0.0389656 -0.304498 0.629787 -0.165775 0.0848332 -0.743462 -0.0049356 -0.175919 -0.0260461 -0.0574204 -1.63751 0.601233 -0.313082 0.46824 -0.220349 12.2038 -0.269576 3.99122 0.156969 2.13812 23.9497 2.06291 7.78974 1.37748 4.14738 11.1471 -3.5596 4.12815 -2.12833 2.47889 -9.94029 -0.0616323 -2.68201 -0.0644168 -0.257423 -0.0568683 -0.487721 -51.6113 12.6169 -12.3256 4.34076 9.81924 4.00869 -0.902888 -366.832 4.1772 -120.816 1.82604 -4.21306 1.61529 -39.2941 683.072 45.0225 224.95 22.0255 30.4871 19.0451 73.2229 -118.137 -458.348 0.250315 0.197049 1.55608 -0.438852 0.340025 -1.34946 4.5448 -0.312825 1.43031 -0.111197 0.874882 8.50332 -0.264088 2.70757 0.0919972 1.80023 -55.1361 -4.02851 -18.9714 -2.32928 -10.2665 -16.866 1.85193 -6.73835 -0.0256372 -4.00212 -24.5385 2.01104 -7.29066 1.18374 -3.63465 61.8877 -2.74501 19.8683 -0.822702 -0.935269 -0.90671 6.12518 275.21 -5.66882 89.0171 -1.75636 2.03484 -1.89447 27.898 1465.21 79.865 499.292 27.2956 46.5548 26.7584 173.59 -486.149 33.8813 -183.674 11.6772 -2.39413 11.289 -75.9197 749.103 2816.63 0.18888 0.11059 1.16535 2.2483 3.78446 -3.88032 3.15426 0.349906 0.961636 0.190686 0.532188 4.75105 0.460246 1.54749 0.31832 1.00215 -50.5809 1.15444 -18.1531 -0.405953 -11.1608 81.5377 -1.69406 26.3983 1.13532 16.1042 -260.185 -1.0337 -86.3281 -2.73758 -52.5428 39.5066 2.92885 12.4254 0.979781 1.6333 0.970498 3.67955 153.081 9.89271 50.2688 3.21598 6.90147 3.26649 16.2537 1646.56 -23.7776 577.523 -7.57607 10.5763 -9.14484 211.392 2217.81 -25.2583 727.617 -10.264 25.7573 -9.991 237.989 439.834 1786.64 0.343222 0.0369922 1.8672 0.877054 1.24757 -2.24174 5.83943 -0.0675193 1.99066 0.00762865 1.30748 1.59568 -0.0367675 0.930903 0.0167082 0.838834 -77.705 0.957807 -25.2572 1.87671 -13.9884 31.6633 0.657061 11.0872 0.374871 6.72395 -88.3195 -0.580386 -29.5109 0.85261 -17.4652 74.5121 -0.563674 25.2267 -0.179422 0.115846 -0.217459 8.65867 51.623 -0.791453 25.819 -0.265338 0.374082 -0.256101 14.2646 2425.32 -16.1582 796.623 -5.24679 -34.5763 -6.32472 258.108 857.328 16.1629 295.655 4.82487 9.83683 4.55392 104.827 845.144 2831.8 -0.0144348 -0.0369906 0.0482739 0.210045 -1.10279 0.496968 -0.256641 0.0464147 -0.0603939 0.0395943 -0.0102124 -1.59582 0.228426 -0.426229 0.215034 -0.174792 -1.80424 -0.388608 -0.607431 0.0595951 -0.741893 7.91246 -1.30052 2.62563 -0.184007 1.72944 78.9999 -0.287545 26.1933 -0.408886 15.5538 -3.42216 0.408715 -0.918925 0.151143 0.348177 0.142889 -0.156197 -51.6343 4.9203 -14.9391 1.72026 4.62548 1.62221 -3.4584 50.5753 7.44868 17.0057 2.38181 -0.970454 2.24574 5.80309 223.549 -23.8518 74.3481 -8.25372 -2.56188 -7.65823 24.7018 -40.5623 -245.524 0.188396 0.218075 1.12066 -1.24159 0.252288 -0.6655 3.31123 -0.174997 1.09763 -0.101301 0.68075 9.452 -0.193287 3.25228 -0.0241208 2.07747 -42.8306 -3.07383 -13.9372 -2.17617 -6.98456 -44.3468 2.35736 -14.5825 2.37077 -8.66017 -18.4976 -3.04162 -7.32988 -1.52945 -4.78718 43.6482 -1.50314 14.51 -0.470189 -0.835145 -0.489516 4.81668 307.258 -4.15841 104.671 -1.35465 -0.395378 -1.41841 36.491 1227.72 61.2599 403.464 21.7585 43.5144 21.0319 130.955 -1187.97 40.0641 -392.724 12.6856 39.8911 13.4118 -128.799 511.436 2285.08 -0.0283433 -0.022922 -0.214789 0.389403 -0.162422 0.109617 -0.485875 0.101277 -0.1592 0.129686 -0.116882 -0.986452 0.24961 -0.306171 0.430588 -0.32174 8.72024 -0.0502312 3.03295 -0.449932 1.83996 14.6784 -0.598618 4.76292 -0.502062 2.31001 11.8258 1.94338 4.03426 0.0251315 2.35819 -6.24684 0.865016 -2.06371 0.283348 1.10674 0.281389 -0.678013 -31.8391 5.36453 -10.1333 1.78824 9.25695 1.7406 -3.08851 -265.526 0.639285 -91.3605 -0.122913 8.61842 0.0690392 -32.1056 414.973 -9.44694 136.029 -1.42886 -7.93482 -2.82317 43.8054 -71.391 -297.435 -0.711394 0.332703 -3.62753 -3.6782 0.191711 3.45984 -12.3603 0.0965079 -3.9085 -0.0439659 -2.47921 13.8957 0.135845 4.90333 -0.21687 3.14966 154.627 -3.6834 50.3161 -6.21034 28.2699 -144.6 -6.91167 -44.9741 -4.00593 -26.2233 -13.0717 -3.59709 -0.946203 -2.09654 2.78042 -161.068 0.610427 -51.9995 0.414826 -0.682996 0.316537 -16.0467 435.275 3.00745 150.887 0.806761 -4.37492 0.998096 54.0887 -4943.36 65.9992 -1622.93 26.5151 117.476 21.7533 -523.939 -4263.49 -181.26 -1369.29 -39.7043 -112.831 -44.7712 -411.995 -1865.68 -4341.62 0.0592084 0.102786 0.0971742 -1.00611 0.106405 0.941827 1.0524 0.0466234 0.3254 0.021769 0.182424 4.41604 0.175993 1.33956 0.023377 0.765765 -3.66147 -0.217863 -1.14735 0.122707 -0.350909 -38.3102 -0.029214 -12.8642 0.664896 -7.94157 -7.46309 4.51624 -1.76839 4.6671 -0.891229 14.0295 0.420283 4.45879 0.146764 0.217342 0.143597 1.35077 142.296 3.78539 44.6178 1.27384 0.576627 1.27304 13.0628 103.472 4.19633 33.2191 1.22405 -2.12527 1.3377 9.87562 -1094.06 -5.10414 -367.044 -0.132379 8.94799 -1.31418 -124.152 166.245 834.439 -0.305919 -0.288196 -1.94547 0.859422 1.36983 0.522596 -5.41814 0.13252 -1.44645 -0.0307682 -0.797553 -12.0814 0.21196 -3.46417 -0.179623 -1.8451 80.0687 1.37004 27.9415 -0.0999681 16.5657 32.9551 -0.95447 10.3117 0.534376 6.81158 -90.7869 -10.8118 -31.5257 -8.7081 -18.5048 -71.9706 1.05207 -20.8716 0.307302 -0.453395 0.41679 -4.90011 -379.848 4.36898 -114.932 1.41913 -3.9038 1.45615 -30.1865 -2471.51 -33.3767 -850.716 -8.82586 -3.76825 -9.69531 -302.181 947.762 -7.84086 304.879 -9.94767 18.3227 -4.74383 94.7332 -849.781 -3327.83 0.209065 0.109762 1.79603 1.65917 -1.51166 -2.12352 3.59895 -0.260957 1.18587 -0.0781899 0.664392 4.57431 1.72761 1.50375 0.813058 0.882062 -78.6135 -1.70242 -24.523 0.915435 -15.2042 63.4846 12.3222 21.6725 8.50243 11.8879 101.187 12.7195 34.5463 8.87421 20.4426 46.4656 -2.17131 15.4231 -0.970158 -0.577304 -0.858444 5.0778 142.976 36.0429 47.2435 11.5456 16.9903 11.8417 15.4605 2580.72 43.8206 825.356 9.96401 -14.2236 14.0209 251.472 1821.83 254.773 619.455 99.8306 175.694 92.0004 214.569 533.255 1901.55 -0.271162 -0.277413 -1.68349 1.06339 0.892444 0.479846 -4.48156 0.0322395 -1.3922 0.0314469 -0.778783 -11.9127 0.0853918 -3.68635 0.159411 -1.96258 74.5092 -0.339824 24.6371 -0.610953 14.7176 38.3918 -1.71992 12.4194 -1.11383 8.14046 -62.7191 -4.70942 -22.5093 -3.16034 -13.305 -55.5509 0.261904 -17.6837 0.0804899 0.211234 0.0967468 -5.34236 -383.666 1.81677 -121.793 0.602031 3.2773 0.577046 -36.5323 -2473.26 5.449 -820.313 2.05719 10.4771 2.12241 -270.883 1039.55 -26.1311 339.991 -9.52864 -15.1866 -7.95439 109.149 -612.069 -2879.51 0.00931991 0.0279088 -0.138778 -0.270315 2.39561 -1.14461 0.168148 0.0187957 0.0519615 0.0435475 0.0163317 1.1838 0.263062 0.369467 0.363186 0.165654 5.26888 -0.903999 1.70812 -0.993818 1.11098 -10.3365 -0.0685471 -3.61904 0.754894 -2.45886 -163.714 -0.572877 -54.5779 0.767419 -33.0828 2.27528 0.171729 0.723669 0.0486502 0.396335 0.035581 0.222693 37.6599 5.58905 12.023 1.87104 7.71442 1.88149 3.66427 -150.03 16.8245 -49.3205 6.41776 18.5073 6.59794 -16.1725 -296.439 -3.03012 -102.485 -2.04732 13.1793 -3.13295 -36.6279 27.3669 171.967 -0.0934705 -0.165088 -0.191877 1.68502 -1.18365 -0.308142 -1.64027 0.178997 -0.495003 0.153195 -0.297197 -6.94296 0.0177326 -1.78397 -0.00483782 -0.882011 7.80981 -0.0940703 2.20347 -0.0559089 0.963702 69.2253 -6.7731 26.1674 -4.17329 18.1861 77.1928 -0.78332 25.1756 -1.43745 16.3539 -21.5884 1.53194 -6.75205 0.491762 1.28619 0.494961 -1.94131 -218.996 0.372483 -61.9219 0.119726 -0.170782 0.108519 -13.27 -238.407 1.30768 -71.4011 0.332685 0.513983 0.488701 -18.3513 2132.98 -127.35 778.047 -44.1649 -75.9489 -44.582 305.629 -252.563 -1259.82 0.0486318 0.0864335 0.0707217 -0.787407 0.0297537 0.773936 0.821196 0.0334635 0.258481 0.0126414 0.141279 3.73447 0.262908 1.17735 0.130304 0.652661 -2.99208 -0.0560901 -0.853637 0.257694 -0.316079 -26.976 1.36833 -9.14409 1.20075 -5.71125 -2.14953 -2.72231 0.128184 -1.06099 0.52987 10.4 0.284781 3.34134 0.0932473 0.112989 0.089042 1.03318 121.015 5.69071 38.9031 1.86624 2.84013 1.86511 12.0304 94.9413 1.28484 28.6243 0.349803 -5.28158 0.637259 7.50747 -693.131 21.1867 -234.219 6.6462 18.3675 6.91586 -79.9174 117.076 649.458 +14 -0.0703289 -0.0646839 -0.537519 1.17573 -0.357282 0.115403 -1.24707 -0.13216 -0.343843 -0.0794444 -0.0396356 -2.79396 -0.437201 -0.699131 -0.164962 0.130326 20.1759 1.07683 6.57721 0.154017 3.59546 45.2989 -0.242059 14.5853 0.390975 8.64637 25.7579 -2.52452 10.5123 -1.03705 7.03858 -16.5848 -1.1876 -4.89644 -0.400579 -0.722996 -0.370097 -1.20217 -90.5116 -9.45628 -25.1692 -3.21861 -3.58743 -3.14207 -4.98057 -567.982 -21.9604 -186.84 -7.5949 -4.79444 -8.22891 -60.7816 1308.96 -0.831108 428.161 2.16711 12.5017 0.645159 135.915 -196.054 -801.293 -0.222086 -0.2947 -1.29881 1.92434 1.95394 -0.781285 -3.95914 0.316683 -1.58468 0.387975 -1.06443 -12.3846 -0.372378 -4.36578 -0.0671991 -2.53756 52.0542 3.10479 17.0304 2.22287 9.48878 73.1793 -7.86995 26.7414 -5.30964 18.0827 -131.387 -0.098483 -41.2493 -0.0444166 -23.7202 -52.9348 2.72883 -20.0572 0.905483 3.3237 0.972505 -8.28116 -390.34 -7.94777 -135.2 -2.53711 -1.55937 -2.57183 -48.3236 -1564.69 -67.4424 -515.454 -22.2478 -49.0979 -21.6732 -167.725 2087.16 -131.924 743.236 -44.123 -87.8324 -46.7133 281.382 -629.114 -2731.97 -0.0190649 -0.0331663 -0.0389811 0.328941 0.0467238 -0.319502 -0.346148 -0.198303 -0.100088 -0.163498 -0.0522841 -1.43124 -0.332382 -0.42761 -0.27792 -0.228684 1.38121 2.5171 0.345078 1.89613 0.0873484 12.6419 2.69486 4.3453 0.329237 2.54124 -3.37191 1.64752 -1.28495 1.27153 -0.868209 -4.71359 -1.80746 -1.43291 -0.586215 -1.48992 -0.606168 -0.385616 -46.3221 -7.17665 -14.3763 -2.34642 -6.00498 -2.41293 -4.08144 -36.7048 -44.8065 -10.2015 -15.3062 -33.7249 -15.1349 -2.06569 364.392 53.063 124.117 18.0069 7.7519 18.1254 43.3582 -57.0543 -279.103 0.363202 0.0406359 1.97483 0.941421 1.16389 -2.27514 6.0654 -0.0365876 1.98541 0.184257 1.16522 1.74575 0.0373131 0.0661388 0.576159 -0.158137 -85.7156 0.384659 -27.7132 1.7321 -15.7623 34.1419 2.71569 8.69677 3.33918 5.04019 -80.0182 1.91248 -26.3105 0.97717 -16.9048 75.9681 -0.291704 25.0309 -0.0895116 1.61754 -0.113911 8.14541 56.249 0.803874 7.67758 0.290768 12.3996 0.247981 -4.95603 2790.3 -6.18544 912.502 -2.06893 -34.5967 -1.88756 292.687 928.653 51.5305 261.934 14.2933 62.7149 15.854 55.7744 845.767 2920.33 0.399408 -1.38558 0.488066 10.1312 9.29692 -7.48458 6.79535 0.410788 2.15377 0.526911 1.49788 -59.7677 -0.497916 -20.1474 -0.130835 -12.1162 -20.3112 16.4527 -6.73807 12.928 -3.29881 365.755 16.0038 124.921 8.01683 77.6474 -658.159 -9.85477 -211.509 -5.70149 -126.789 86.7099 3.50694 27.9717 1.24052 4.54161 1.17547 8.68815 -1933.59 -10.7967 -649.587 -3.74216 -3.33582 -3.69512 -219.889 633.951 -341.36 211.061 -116.498 -267.835 -111.955 69.9095 9903.34 338.581 3358.34 131.748 180.175 123.749 1156.88 983.496 -1164.11 -0.335575 -0.277123 -2.34967 0.523345 2.57055 0.720756 -5.96627 0.233671 -2.03571 0.16853 -1.26127 -11.9554 0.105566 -4.46738 0.234505 -2.75782 87.8191 3.82188 29.288 1.71509 16.9007 19.7146 0.945221 6.06737 0.614719 3.7882 -184.146 -2.09671 -60.994 -4.00881 -36.7141 -79.5569 1.98672 -26.9784 0.674167 1.4098 0.690841 -9.23803 -386.83 2.22475 -139.404 0.708824 4.96143 0.778649 -53.279 -2461.69 -80.5018 -822.537 -27.441 -39.0223 -26.1304 -275.023 556.992 19.4076 176.305 6.25705 13.8305 6.67714 52.5074 -942.976 -3720.84 0.0185979 0.0130762 0.166163 0.129194 -0.1755 -0.178234 0.326875 -0.41209 0.148701 0.0721953 0.0841829 0.566762 -0.572718 0.269283 0.547318 0.145799 -6.35063 -2.73436 -1.81534 -0.556846 -1.20133 4.61449 12.6465 1.06239 6.97615 0.45974 12.8676 19.4567 4.46485 14.8787 2.48617 4.30882 -3.61799 1.78694 -1.1671 0.639884 -1.21457 0.82318 18.4239 -12.4098 7.88584 -3.96097 11.8688 -4.25814 3.78802 182.037 52.6262 55.0232 18.2896 10.927 17.9125 14.5645 123.614 226.063 32.7391 73.8184 124.841 74.7118 5.308 50.4875 197.287 0.728858 -0.535732 2.94395 3.44401 1.49039 -2.91498 12.4945 0.2003 4.22635 0.389413 2.57571 -23.0553 0.295425 -8.4611 0.246964 -5.51069 -119.522 4.48395 -37.8787 5.18794 -21.0502 129.821 15.1364 42.0975 9.26196 26.1499 -108.514 1.4125 -38.4851 0.502895 -25.6799 160.64 1.79543 54.2046 0.494586 3.46203 0.630657 18.4398 -744.144 6.20531 -264.922 2.09637 5.1208 2.10663 -99.7999 3639.37 -85.8087 1177.27 -29.7093 -98.2541 -26.3554 368.182 3670.15 301.514 1202.57 110.275 188.075 104.36 387.073 1835.85 4091.24 -0.00344922 -0.00960652 0.0155342 0.00690938 -0.0845748 0.0329706 -0.0599293 0.0328529 -0.0172737 0.0882487 -0.00019011 -0.401226 -0.568498 -0.13569 -0.323923 -0.068944 -0.662161 -0.814351 -0.230822 -1.88532 -0.20792 0.271627 5.20716 0.0703531 2.69826 0.122344 5.76667 -0.0971488 2.1464 0.0337445 1.4179 -0.780943 0.284301 -0.237555 0.124326 0.765191 0.119453 -0.065703 -12.5682 -11.8769 -4.23375 -3.98331 -6.76894 -3.9082 -1.43469 21.169 17.4098 7.2771 5.3349 40.2457 5.12125 2.59234 8.00883 102.439 2.29443 37.4839 53.1022 37.8285 0.511969 -9.0458 -56.416 -0.201762 -0.279189 -1.10774 1.96294 1.36689 -0.654425 -3.58622 0.055637 -1.21561 0.174353 -0.799592 -11.9949 -0.0704542 -4.24238 0.283929 -2.7682 41.739 1.11095 14.5067 1.43009 7.92985 74.7437 -4.96184 25.8143 -3.45979 16.7651 -95.872 -3.05096 -29.9662 1.79616 -17.4866 -47.8075 0.474257 -16.1428 0.14496 1.46816 0.152351 -5.49082 -386.506 -1.52641 -134.163 -0.505262 5.89705 -0.516362 -48.1759 -1179.53 -21.9769 -405.574 -7.80526 -29.0685 -7.85331 -143.812 2134.54 -85.5939 729.741 -29.0458 -58.6301 -29.5502 255.746 -566.504 -2602.31 -0.00247325 -0.00723503 0.0345529 0.0683429 -0.593137 0.278394 -0.0438038 -0.0876625 -0.0253302 -0.15221 -0.0306172 -0.303299 0.00566091 -0.104795 -0.259795 -0.0879071 -1.42208 1.42533 -0.388623 1.59089 -0.0620513 2.62065 -2.98786 0.774767 -3.37549 0.379568 39.3108 -5.06068 12.3173 -2.99515 7.31415 -0.581857 -0.777278 -0.289494 -0.257293 -1.34936 -0.287214 -0.159608 -9.5359 0.116802 -3.25901 0.00186389 -5.44889 -0.0343868 -1.15047 43.8958 -29.2388 12.8943 -9.20933 -32.6344 -9.24551 3.11565 75.3678 -56.454 23.3772 -20.1508 -64.0752 -22.1392 6.71351 -6.87019 -43.0294 0.192221 0.185406 1.20297 -0.798156 0.543926 -1.10628 3.30899 -0.225332 1.14775 -0.0968995 0.619102 7.72679 0.390148 1.99085 0.419536 1.07005 -52.6548 -0.716689 -17.8661 -0.0291487 -10.7332 -30.5398 6.75183 -12.3101 4.75127 -7.78306 -36.4093 2.07801 -10.3023 0.619335 -6.20047 42.722 -1.87071 14.6747 -0.722657 -0.746052 -0.651067 5.19204 241.51 8.20394 68.3577 2.74975 8.8235 2.64931 14.6063 1728.55 20.0806 584.349 4.41913 4.5301 5.89245 200.77 -876.408 120.017 -334.045 37.8507 84.6307 38.2921 -140.858 490.292 2009.2 -0.00327223 -0.00121494 -0.0236931 0.0176485 -0.0234212 0.0241404 -0.054081 0.000129752 -0.00239265 0.151996 0.0118297 -0.052172 -0.270906 0.0275151 0.282472 0.0823528 1.04862 -0.00614442 0.346411 -0.753198 0.178063 0.637165 -2.57975 0.618994 -1.09168 0.825302 1.64599 -1.23377 0.387259 0.416947 0.186041 -0.670358 0.00101778 -0.0943372 0.00341425 1.25545 0.00800402 0.0575956 -1.68028 -5.8167 0.404019 -1.94442 6.06433 -1.94653 0.78793 -34.808 0.106824 -11.5377 0.342626 16.6249 0.165586 -3.79833 17.2527 -46.4869 13.0957 -17.1606 -19.6248 -16.0666 9.27778 -7.38612 -28.4943 -0.489844 -0.0508053 -2.9601 -1.60374 0.541629 2.61403 -8.8377 0.0496366 -2.75329 -0.00768526 -1.63686 -2.155 -0.1189 -0.939099 0.268258 -0.712319 112.384 -2.58517 39.6859 -3.17104 23.134 -61.3247 3.96373 -20.7175 1.25164 -11.1581 -37.0144 0.0789481 -11.9333 0.0957062 -6.67278 -119.586 0.333503 -38.2359 0.18735 -0.253078 0.216622 -11.6556 -68.5562 -2.53977 -27.5392 -0.873794 5.66779 -0.79091 -12.2525 -3200.09 41.9025 -1113.73 18.9434 52.5493 16.4528 -403.637 -1758.73 65.5819 -593.617 31.5397 16.4921 24.7039 -203.149 -1438.37 -4150.53 -0.0197064 -0.0333729 -0.0371959 0.351968 -0.0449883 -0.321898 -0.345819 -0.120384 -0.136211 -0.175068 -0.0773885 -1.40354 -0.0382627 -0.528092 -0.178631 -0.327406 1.51395 0.957548 0.499841 1.51304 0.15613 14.4598 1.80357 5.09147 0.23831 3.2444 2.93395 -3.54832 1.26965 -1.41914 0.926768 -4.55147 -1.06443 -1.70299 -0.354454 -1.54832 -0.395981 -0.694519 -44.2705 -0.804674 -16.039 -0.254304 -3.77023 -0.317879 -6.20528 -46.2159 -19.6047 -15.3207 -6.51543 -30.9128 -6.51056 -5.0337 445.539 39.5082 154.829 15.8169 6.93735 13.8863 56.1991 -53.2479 -260.97 0.464091 -0.0378674 2.50376 1.65829 0.897883 -2.71853 7.83663 0.14423 2.44628 0.254719 1.47643 -1.63611 0.159237 -1.14924 0.119732 -0.881751 -105.929 2.86522 -35.7343 4.36435 -20.637 56.8119 1.93408 21.1228 0.878694 13.2538 -64.8666 -0.689922 -21.6569 -0.329549 -14.8269 99.2469 1.23919 31.7141 0.396489 2.2103 0.401848 9.6287 -53.0178 3.43517 -30.7281 1.18583 2.57557 1.12766 -19.1609 3361.21 -57.1299 1130.01 -20.7924 -86.3162 -19.0806 383.214 1459.75 37.8736 525.219 13.1422 19.6869 12.2635 200.211 1117.25 3540.7 +15 -0.0861313 -0.0679785 -0.758761 -0.451939 0.989488 0.675408 -1.52728 0.345141 -0.466307 -0.0197755 -0.258945 -2.93626 -0.150629 -0.826162 -0.516151 -0.442627 28.4803 5.27283 10.4462 0.241496 6.83604 -17.4124 -16.0225 -5.37159 -10.9842 -3.02259 -71.3362 2.9375 -21.7463 -3.03549 -12.585 -20.3113 3.04058 -6.39743 0.916984 -0.198161 0.970476 -1.87253 -95.1217 -3.26792 -28.4255 -1.20241 -11.1733 -1.12521 -7.28482 -801.762 -101.43 -285.548 -38.4597 -7.21986 -35.2072 -107.598 -503.151 -310.131 -160.056 -100.251 -213.511 -100.662 -47.5275 -240.106 -943.177 0.220976 0.293988 1.28228 -1.92573 -1.8543 0.757284 3.93935 -0.297002 1.40789 -0.343269 0.939229 12.3547 0.358543 3.50929 0.225029 1.92057 -51.3918 -2.10759 -17.0011 -1.49851 -9.70166 -73.2323 9.28538 -26.5712 6.43133 -17.9895 124.687 7.9375 38.908 5.46412 21.3397 52.6702 -2.55387 18.4517 -0.907132 -2.92588 -0.890144 6.78594 389.397 7.65676 117.099 2.51621 4.87536 2.39763 30.7017 1544.78 47.3926 512.649 17.2788 34.5246 15.5004 169.438 -2088.67 158.824 -740.17 50.2098 109.151 54.6834 -277.526 625.97 2720.86 -0.0578192 -0.0990099 -0.105173 1.01298 -0.106452 -0.928875 -1.04979 -0.0509688 -0.329463 0.00952428 -0.194458 -4.27261 -0.150494 -1.34397 0.171102 -0.807512 3.72657 0.414429 1.238 0.302214 0.627174 38.931 -0.199049 12.9991 -0.932673 7.69461 7.68228 -3.15563 1.37318 -0.952929 0.466762 -14.2952 -0.484616 -4.58097 -0.168634 0.069324 -0.142298 -1.40513 -138.283 -3.2619 -44.3721 -1.088 3.66678 -1.04261 -13.6479 -99.0317 -7.91629 -32.9625 -2.38577 -5.71156 -3.35456 -10.952 1122.15 0.111885 374.874 0.711011 -13.5332 0.556479 125.521 -173.032 -840.852 0.57282 -0.0315507 3.53776 2.51115 -1.41718 -3.09333 9.56597 0.0694639 3.36758 0.020483 2.0267 -1.35544 -0.000439013 -0.0253658 -0.335368 -0.12027 -153.553 2.89664 -49.6 3.64187 -28.3649 91.0704 -0.597872 27.7347 0.386954 16.1167 97.4321 -3.46988 29.1534 -0.734363 15.2353 119.812 0.601778 41.4504 0.216969 0.295648 0.176166 14.8226 -43.6731 -0.011275 -5.40287 -0.0210442 -7.22204 -0.0362734 4.32111 4998.6 -58.9891 1633.68 -21.2567 -73.6737 -19.4451 523.041 2477.1 -4.74258 780.951 -7.42704 12.7915 -2.56614 230.975 1333.89 4319.29 -0.370998 0.867091 -0.554642 -6.56295 -9.9065 6.41017 -6.312 -0.482843 -2.22326 -0.646459 -1.30458 37.4025 -0.302399 12.2849 -0.44807 7.75519 23.0818 -4.29752 5.54098 -2.17097 2.49598 -236.935 -4.94206 -82.6709 -1.43144 -52.343 701.313 -2.26318 222.426 0.741838 131.852 -80.5422 -4.119 -27.8765 -1.35862 -5.55436 -1.4384 -10.0073 1210.04 -6.48593 399.536 -2.24923 -9.34222 -2.31893 130.51 -720.427 88.3019 -195.817 32.8012 43.8442 29.98 -36.9881 -6415.34 -121.403 -2207.06 -60.9469 -48.8119 -51.6683 -781.095 -913.54 -229.511 -0.255382 -0.231111 -1.6074 0.73148 0.132029 1.04772 -4.54051 0.150207 -1.43361 0.0152492 -0.774766 -9.9704 -0.0162742 -3.11602 -0.152358 -1.63137 60.0768 4.4386 19.9991 2.32533 11.2239 27.5551 -3.14489 9.30656 -2.50059 5.9345 -9.45809 0.683765 -4.03333 0.306732 -2.21368 -60.5452 1.26639 -19.5035 0.372801 0.0683086 0.445508 -6.03531 -322.602 -0.394731 -103.108 -0.188799 -3.36734 -0.0602774 -31.5591 -1684.03 -89.1583 -562.009 -28.3381 -48.224 -29.2785 -187.554 778.508 -56.9923 261.984 -17.6008 -43.9512 -18.3571 88.9021 -717.632 -2900.58 0.034391 0.0320411 0.250401 -0.521155 0.140344 -0.0724288 0.604451 -0.137093 0.163595 -0.156058 0.0532284 1.38875 -0.293356 0.279934 -0.326058 0.0518401 -9.57013 0.623614 -3.30427 0.962891 -1.86933 -18.6144 0.235386 -6.08316 0.609502 -3.43513 -10.29 6.30299 -3.75345 3.52539 -2.38591 7.9678 -1.19843 2.32557 -0.4149 -1.36137 -0.37824 0.556053 45.1446 -6.35299 11.09 -2.19798 -7.04746 -1.99992 1.02098 274.322 -11.3539 93.7839 -3.90878 -17.9696 -4.01292 32.8034 -498.648 3.34928 -164.169 0.722117 9.85746 1.07542 -53.3909 93.3605 391.132 -0.583046 0.405232 -2.27496 -2.55052 -2.15792 2.6335 -9.99487 0.0183603 -3.62177 -0.104429 -2.37851 17.4393 -0.11167 5.48502 0.187391 3.12241 92.3613 -0.558272 30.0556 -2.13249 16.3941 -96.1408 -12.4728 -31.6372 -7.44921 -19.7595 157.117 0.184758 53.4801 1.47664 33.3853 -128.503 0.0944925 -45.4257 0.0934745 -0.994499 0.0193564 -16.8657 562.877 -2.28823 180.7 -0.903508 4.1784 -0.773408 55.6669 -2812.34 7.30377 -925.67 1.97725 37.8338 0.661981 -300.825 -2717.99 -247.1 -899.275 -89.2313 -150.404 -84.3927 -295.731 -1468.57 -3346.5 0.0199541 0.0330049 0.0417952 -0.375042 0.0726277 0.328987 0.346698 0.124471 0.128159 0.209103 0.0790913 1.37848 -0.222228 0.518894 0.0817343 0.318986 -1.78156 -2.16781 -0.701052 -2.86916 -0.425248 -14.744 -2.45772 -4.7683 -1.2172 -2.9575 -4.95206 -0.189658 -2.20426 0.642409 -1.34151 4.51785 1.08772 1.61952 0.353191 1.825 0.410528 0.614897 43.1803 -4.62386 15.6465 -1.35966 1.72213 -1.49335 6.03899 56.9558 46.3467 21.2847 15.979 61.322 14.6506 8.62116 -434.72 -52.9393 -143.206 -19.6818 -27.4015 -16.8659 -46.5281 52.3311 255.23 0.199416 0.27662 1.08325 -1.95386 -1.21075 0.597685 3.54452 -0.0344962 1.07431 -0.207078 0.660508 11.8846 0.0729968 3.37754 -0.397516 2.03642 -40.8161 -0.494827 -14.2679 -0.648289 -7.66587 -74.3981 4.51329 -26.4477 2.87936 -16.9675 84.9209 2.64351 26.3271 0.398051 14.5393 47.2517 -0.286608 14.825 -0.092274 -1.75995 -0.0808742 4.32048 382.95 1.58091 115.189 0.525112 -8.33897 0.500369 30.1062 1153.45 10.3463 398.152 5.0397 14.2925 4.39322 142.253 -2124.66 77.0951 -740.697 25.3927 47.613 26.0885 -268.477 559.918 2574.35 0.00244903 0.0071627 -0.0341988 -0.0676594 0.587094 -0.275536 0.0433747 0.028791 0.0184572 0.0949409 0.0190657 0.300266 -0.281106 0.079496 -0.0450108 0.0460513 1.40751 -0.633709 0.534824 -1.45427 0.292484 -2.59444 3.87483 -0.869775 2.53204 -0.53255 -38.9102 3.49762 -11.228 2.38712 -6.22643 0.576158 0.255931 0.227992 0.0976369 0.842199 0.104803 0.101266 9.44056 -5.89028 2.71811 -1.91139 -0.939996 -1.95643 0.620399 -43.446 12.9495 -15.8527 4.38988 29.824 4.3159 -6.18935 -74.614 73.4679 -25.1135 25.9096 47.9105 26.5087 -8.4309 6.80289 42.6031 0.313807 0.291285 2.13125 -0.852449 -2.31051 -0.405672 5.40203 -0.0919445 1.76373 -0.0457692 1.01829 12.1393 0.413904 4.12633 -0.0435072 2.61126 -93.286 0.451347 -31.4027 0.570841 -18.7028 -32.6172 -1.31384 -10.0685 -0.917307 -6.42132 154.661 5.58857 53.3604 2.06832 32.1595 69.745 -0.679097 23.01 -0.338818 -0.250307 -0.285479 7.43362 379.428 8.74133 128.202 2.8727 -0.778641 2.88128 44.0189 3062.39 -2.09035 1029.79 -5.48433 -5.59745 -1.92783 349.805 -936.024 -34.9138 -297.862 -9.25249 -24.244 -10.7801 -89.1939 800.418 3244.9 -0.0103378 -0.0038428 -0.0748479 0.0557468 -0.0739144 0.0761834 -0.170855 -0.0534709 -0.070892 -0.182142 0.0015021 -0.165018 -0.00471698 -0.0766696 -0.559258 0.101678 3.31267 -0.0640976 1.05616 0.418378 0.761113 2.01263 3.67984 1.03724 2.45613 0.910218 5.19455 -2.26045 2.15343 -3.28739 1.93553 -2.11782 -0.442035 -0.821395 -0.145187 -1.50701 -0.160977 -0.351641 -5.31465 -0.101509 -2.23688 -0.0318645 -12.0098 -0.0779707 -1.05617 -109.961 1.32636 -35.6035 0.214188 -9.39371 0.35517 -11.1793 54.4967 66.6846 24.7945 23.5682 44.5948 22.9669 12.5296 -23.3346 -90.0337 -0.329676 -0.047619 -1.90019 -0.824474 -1.1437 2.34797 -5.94797 0.200312 -2.03935 0.183322 -1.25273 -2.01985 -0.349756 -0.348821 0.0374765 -0.338954 72.1431 0.239844 24.616 -1.17063 14.078 -31.5267 -3.63996 -8.49929 -3.20315 -4.15589 78.159 -0.233946 25.6564 -0.0152571 15.3942 -80.4843 1.73009 -27.4144 0.608406 1.53007 0.644693 -9.56348 -64.2566 -7.43472 -14.5423 -2.55572 0.774633 -2.35451 -0.303649 -2054.25 -9.15706 -698.62 1.37836 17.3134 -0.736194 -243.796 -904.154 -74.8381 -264.041 -18.2665 -65.0661 -22.9723 -61.7551 -968.057 -2839.74 -0.00840217 -0.0234622 0.0372783 0.0283038 -0.257249 0.104218 -0.147446 -0.107941 -0.0520936 -0.186781 -0.0419651 -0.986732 0.0125197 -0.297909 -0.355374 -0.167017 -1.51731 1.87541 -0.464306 2.54477 -0.153852 1.1628 -3.37375 0.413322 -2.37678 0.254081 16.7767 0.0976558 4.64322 -0.139425 2.26285 -1.9406 -0.950578 -0.67361 -0.31608 -1.64408 -0.331397 -0.243839 -31.1237 0.26321 -9.73338 0.0988877 -7.48265 0.0976883 -2.82801 46.3182 -38.0488 14.6089 -13.8164 -51.6677 -12.5315 4.29974 35.8285 -69.1037 12.5305 -25.2903 -48.6582 -25.6005 4.644 -22.7032 -141.165 -0.404016 0.0323303 -2.16312 -1.37978 -1.2961 2.61705 -6.82221 -0.00682217 -2.39281 -0.0894514 -1.52925 1.39687 -0.0733334 0.0239501 0.133006 -0.235453 91.5168 -0.869122 30.6544 -2.95031 17.7211 -47.2702 -3.39508 -16.5855 -1.80239 -10.3897 93.6357 0.324118 30.883 0.590392 19.133 -86.3998 -0.0762809 -29.8309 0.00725265 -0.807223 -0.0282167 -10.6142 45.2653 -1.58009 5.55532 -0.487827 2.88276 -0.523874 -4.45593 -2903.91 15.3782 -971.651 6.50021 57.221 5.17907 -326.565 -1214.58 -62.1032 -420.055 -20.078 -34.731 -19.9508 -150.454 -972.63 -3084.33 +16 0.0597031 0.0532396 0.45977 -1.0037 0.329868 -0.12427 1.05866 0.0734971 0.337552 0.122268 0.107291 2.29963 0.0848922 0.814622 0.166884 0.327298 -17.2576 -1.04375 -5.90242 -0.906952 -2.99487 -38.6707 -1.42984 -11.9562 -0.891014 -6.82242 -23.7815 -4.05619 -8.49604 -2.38482 -5.2478 14.079 0.665097 4.56147 0.207044 1.09986 0.208924 1.43617 74.4978 1.84499 25.8818 0.532714 3.62457 0.575554 9.31803 485.826 21.0861 165.005 7.22652 18.6499 7.10266 56.9348 -1117.43 -30.8158 -355.977 -10.9648 -21.4073 -11.3474 -106.553 166.433 674.554 -0.159811 -0.215991 -0.838157 1.58098 -0.435785 0.31079 -2.84896 0.236469 -0.917389 0.120859 -0.440118 -9.07686 -0.0233137 -2.69334 0.150476 -1.56216 33.592 2.55386 10.4444 2.35892 4.92524 60.1217 -8.33554 20.8119 -4.40826 12.2957 29.3031 -3.5454 13.4676 -2.24231 9.88018 -38.0914 2.04018 -12.4459 0.625908 0.980474 0.706996 -3.97186 -286.087 -0.58023 -88.4497 0.103717 3.05381 -0.162141 -24.9626 -1009.74 -54.549 -321.699 -17.6062 -50.2094 -18.1412 -97.3308 1714.74 -143.938 588.602 -45.4206 -73.0355 -47.2532 208.077 -452.705 -1979.01 0.00629821 0.0170596 -0.0217267 -0.078604 0.403234 -0.17438 0.114352 -0.0749545 0.0359171 -0.0272682 0.0163158 0.736182 -0.0412587 0.257872 0.184958 0.161844 0.769833 1.90654 0.26811 1.4239 0.283874 -3.02092 -1.36828 -0.955303 -1.96908 -0.625908 -29.1 0.307516 -10.2458 0.211927 -6.61398 1.55717 -0.678063 0.499264 -0.226481 -0.245678 -0.227299 0.153491 23.8266 -0.887688 8.21296 -0.254703 3.99509 -0.258298 2.91586 -20.4579 -33.8956 -7.02842 -11.5533 -25.3002 -11.5183 -2.48531 -87.0755 -26.5985 -28.0632 -9.53125 -38.1786 -9.60261 -8.72677 18.8483 113.908 -0.343222 -0.0369922 -1.8672 -0.877054 -1.24757 2.24174 -5.73173 0.0268985 -1.93374 -0.0246468 -1.31453 -1.58921 0.1851 -0.695059 0.284238 -0.997846 81.0439 -1.20547 26.0052 -2.03279 14.5513 -31.8076 0.314163 -9.77892 -0.714839 -6.26612 85.7715 -1.24668 28.4221 -0.956598 17.0396 -71.789 0.21156 -24.1345 0.056194 -0.280466 0.0956011 -8.19229 -51.2053 3.97385 -20.626 1.31289 6.08418 1.33639 -9.36465 -2638.22 24.1164 -858.482 8.84659 41.2855 7.8809 -272.129 -865.159 3.5667 -274.43 2.44018 -14.9792 1.2431 -82.4292 -799.24 -2755.46 -0.186123 0.487754 -0.419871 -5.71291 -4.50723 5.24507 -3.16661 -0.200347 -1.04087 -0.0835778 -0.777191 21.0396 -0.0883875 7.2876 -0.0124424 4.21833 17.4733 -9.64043 5.1064 -5.87938 5.17517 -206.247 -14.8425 -70.6925 -12.1578 -42.0423 319.082 15.4558 103.711 7.49899 63.1683 -40.4065 -1.71011 -13.3514 -0.583517 -0.738608 -0.571683 -4.38029 680.667 -1.88598 232.88 -0.653879 -0.0874178 -0.594882 81.5731 -545.373 199.749 -167.209 56.9216 121.331 62.9042 -46.4072 -5584.42 -295.946 -1898.26 -114.514 -239.457 -106.63 -657.614 -458.306 49.5211 -0.264356 -0.239346 -1.66775 0.739241 0.295253 0.998288 -4.70005 0.267163 -1.47168 0.0299592 -0.844635 -10.3257 0.232943 -2.98416 -0.148872 -1.75721 62.3322 5.03048 20.6071 2.80611 11.4523 27.8474 -0.0495108 9.67729 0.498778 5.62514 -21.1509 0.536433 -9.21046 0.116886 -5.39589 -62.6726 2.30367 -20.0794 0.722564 0.196712 0.779918 -6.12682 -334.097 4.97948 -101.543 1.66401 -3.29501 1.66996 -27.268 -1747.25 -100.452 -580.439 -31.6514 -57.3876 -32.8881 -191.886 786.767 1.33341 269.886 0.212413 12.5759 -0.18631 95.134 -742.848 -3002.89 0.0338486 0.0315338 0.24637 -0.512781 0.13821 -0.07146 0.594918 0.074676 0.178121 0.0575554 0.078824 1.36677 0.157373 0.416459 0.0459059 0.240044 -9.41608 -0.285914 -3.09256 -0.0538626 -1.68834 -18.3153 -0.162808 -5.97487 -0.491512 -3.41272 -10.1335 -6.38653 -3.64991 -4.30888 -2.26148 7.84214 0.662485 2.43922 0.234023 0.515688 0.227951 0.700159 44.4299 3.41491 13.9691 1.12336 1.01326 1.07239 4.11118 269.907 6.01777 89.2449 1.61538 1.45326 1.79453 29.3181 -490.635 -3.74826 -161.343 -2.63468 -9.78886 -1.96195 -52.3704 91.8881 384.957 -0.582475 0.404823 -2.27259 -2.54756 -2.15941 2.6326 -9.98508 0.0669719 -3.75317 -0.0922897 -2.38722 17.4217 0.139265 5.52394 0.246486 3.26434 92.2651 -1.49979 28.0262 -2.27365 15.5517 -96.0295 -10.3584 -31.433 -5.65285 -19.8726 157.225 -0.435691 53.4042 1.0788 33.5107 -128.377 0.511217 -46.5378 0.276921 -0.890349 0.161165 -18.1165 562.309 3.11116 181.474 0.90523 5.44984 1.02618 56.1896 -2809.41 26.4203 -884.145 9.861 40.7051 6.96492 -260.333 -2714.85 -207.235 -895.075 -75.6104 -116.536 -72.4615 -291.956 -1467.14 -3343.27 -0.00700415 -0.0116506 -0.0145843 0.130224 -0.020183 -0.115836 -0.121695 0.140399 -0.0236334 0.112898 -0.0132934 -0.486597 -0.070843 -0.179114 -0.0220903 -0.122457 0.621673 -1.18218 0.155315 -0.788494 0.0594048 5.11946 -1.19113 1.23614 0.468926 0.699617 1.37617 -6.83137 0.831882 -4.06485 0.588865 -1.58582 1.21745 -0.382977 0.463131 0.977825 0.433892 -0.0291433 -15.2424 -1.48539 -5.43849 -0.357908 -0.466705 -0.396091 -2.04139 -19.8746 25.1455 -5.52367 7.64162 16.7453 8.10924 -1.12047 150.945 -21.8059 41.4783 -12.2782 10.4243 -9.08383 7.46053 -18.3689 -89.7952 0.182288 0.254965 0.94461 -1.85464 -0.378172 0.221718 3.24008 -0.0698181 0.955128 -0.0588258 0.510788 10.9541 0.0237564 3.29827 0.0755497 1.75314 -35.5924 -1.1466 -12.2829 -1.58368 -6.42023 -70.6198 7.3603 -24.4004 4.32393 -15.7337 26.5246 3.04074 5.15822 1.00271 0.886172 43.1931 -0.602239 13.3125 -0.186915 -0.449294 -0.187492 3.74157 352.97 0.522136 110.148 0.142582 1.80761 0.185159 31.9372 1005.83 22.4945 344.201 8.36606 31.649 8.22224 120.115 -2016.76 131.747 -689.675 41.5702 75.4817 43.8065 -241.663 511.825 2360.37 -0.00583251 -0.0182455 0.0937281 0.172671 -1.58258 0.759684 -0.1033 -0.0630108 -0.0149773 -0.0388828 0.00740952 -0.764865 0.0822077 -0.160337 0.199075 -0.0127868 -3.85752 1.14654 -1.34896 1.12744 -0.840286 6.62117 -1.28066 2.5578 -2.36458 1.70928 104.887 1.99495 34.348 1.09556 20.9725 -1.37216 -0.560308 -0.286348 -0.216534 -0.347776 -0.193805 0.0215805 -24.0478 1.71844 -6.04007 0.514654 4.16391 0.481676 -0.663184 119.072 -23.3441 41.0432 -7.50667 -22.92 -7.91677 14.55 190.42 -22.4525 70.5731 -12.5366 -43.7127 -10.3949 28.3793 -16.2015 -105.364 0.299677 0.287706 1.95514 -0.933425 -1.64827 -0.452894 5.1588 -0.103507 1.57512 0.000631005 0.890786 11.9901 0.279858 4.17137 0.053994 2.5016 -85.5777 -0.402181 -28.2281 0.110289 -16.7759 -35.7156 -0.334746 -10.9788 -1.076 -7.57114 110.332 3.09726 38.0148 1.29092 23.2023 66.6047 -0.783671 21.0341 -0.327199 0.142605 -0.345167 6.23293 374.766 5.94673 128.622 1.71959 1.25147 1.93029 45.2972 2809.34 15.9459 932.014 -0.461206 3.91208 3.65154 308.36 -1024.94 -17.1112 -325.275 -4.82165 -27.9159 -5.48419 -97.103 764.379 3128.24 -0.424147 -0.0655038 -3.19306 -3.69806 1.69507 4.12851 -7.00999 -0.169113 -2.41596 -0.228223 -1.41567 -2.81287 -0.141641 -0.934671 -0.412729 -0.559457 141.321 -3.65834 44.9667 -2.80769 26.8618 -133.511 1.74813 -45.8207 -0.436814 -26.914 -119.126 -7.32373 -41.025 -5.48056 -23.7232 -86.8919 -1.40454 -29.6298 -0.488079 -1.96202 -0.502357 -10.3237 -90.5928 -3.04512 -30.1375 -1.00593 -8.89605 -1.07775 -10.0058 -4691 77.0284 -1516.88 24.7799 56.3608 23.6322 -474.881 -3615.13 14.4603 -1229.84 8.80193 -24.9943 8.83997 -426.34 -957.39 -3423.72 0.448135 0.062226 2.63169 1.30762 0.108822 -2.49416 8.08518 -0.225847 2.3762 0.171778 1.35492 2.63943 -0.144281 0.623225 0.465226 0.168235 -99.9152 -0.796446 -35.3905 1.30241 -20.4611 50.0015 -1.22604 17.2255 -0.551018 9.18114 -7.4368 0.404553 -2.62284 1.30729 -1.48169 109.404 -1.93281 33.6934 -0.619942 1.7177 -0.725631 9.40565 83.9671 -3.03782 22.5535 -1.19653 9.89307 -1.00993 3.96148 2845.05 21.4955 992.206 2.37223 -17.9254 4.70159 360.669 1433.99 -15.123 490.383 -13.1093 -4.47021 -7.69647 171.765 1315.9 3851.47 0.0208211 0.0352449 0.0392591 -0.372082 0.049149 0.339876 0.36538 0.129844 0.115526 0.155935 0.0609023 1.48227 0.018253 0.417754 0.121199 0.236364 -1.59793 -1.45424 -0.516979 -1.57078 -0.143317 -15.2862 -1.74922 -5.37873 0.276443 -3.40089 -3.20529 -3.2814 -0.719125 -1.85645 -0.538701 4.80893 1.1479 1.55022 0.426612 1.38113 0.393881 0.481654 46.7539 0.383911 13.9956 0.133432 2.56333 0.0847249 3.63117 48.7794 29.7194 15.955 9.97404 32.0948 9.89509 5.12277 -471 -38.5324 -163.6 -15.77 3.51971 -13.8871 -59.2719 56.2599 275.681 0.549954 -0.0713144 3.08462 2.23427 -0.0548566 -2.95514 9.28652 0.0648418 3.03909 0.220178 1.84329 -3.08123 -0.0820091 -0.93678 0.145217 -0.703263 -130.504 3.22604 -44.0369 4.63659 -25.4208 76.5443 -0.597987 26.5708 -1.64636 16.2644 3.96305 0.305422 1.01114 1.07304 -0.361093 117.609 0.572888 38.7654 0.145235 1.92972 0.175079 12.6509 -99.8466 -1.78079 -31.3501 -0.649662 3.11641 -0.604648 -8.98775 4141 -63.9552 1392.43 -23.8169 -90.6816 -21.533 472.569 1966.76 -3.8522 675.292 -3.53263 -21.9563 -1.66484 238.311 1323.96 4114.35 +17 0.250285 0.251407 1.58621 -1.00606 -0.542972 -0.745062 4.43804 -0.125664 1.38816 -0.194565 0.759885 10.8593 0.0198328 3.16639 -0.476612 1.54076 -59.539 -3.22276 -18.9191 -3.02694 -10.3638 -38.7617 3.50368 -13.6556 0.687597 -7.71603 39.1451 -4.66214 13.293 -4.06588 8.12527 59.0215 -1.05766 18.8838 -0.34506 -1.65867 -0.348942 5.74435 351.791 0.482968 107.524 0.127296 -10.1972 0.105575 29.2558 1676.11 65.6499 542.163 22.7511 62.4269 22.433 169.766 -1120.06 64.2163 -389.01 20.709 8.99319 20.9069 -140.333 697.712 2923.64 0.00419946 0.00315011 0.0309044 -0.0452059 0.0219264 -0.0196781 0.074864 -0.146551 -0.0357175 -0.358772 -0.0382154 0.132381 0.281911 0.0951097 -0.718027 0.0286397 -1.2386 0.289796 -0.589478 0.642051 -0.348775 -1.7191 5.82692 0.0695024 3.38555 -0.289335 -1.47438 -5.29747 -0.0747906 -3.93735 -0.104307 1.00095 -1.3045 -0.206198 -0.473264 -3.19538 -0.563802 -0.416053 4.17243 5.92488 2.46308 1.77849 -15.0857 1.93995 1.49965 37.2309 -5.68296 15.9571 -2.34108 -12.7579 -1.83033 7.73416 -49.0308 110.378 -4.19368 40.5109 64.0648 39.8149 7.14886 11.896 43.5711 -0.603197 0.674631 -1.56467 -2.37423 -2.78549 1.69672 -10.9518 -0.36462 -3.79945 -0.398867 -2.52896 29.1126 0.551686 9.23102 0.0806265 5.17986 55.4403 -3.93354 18.1965 -2.75587 9.34537 -91.2468 -6.33897 -32.5647 -6.30556 -20.7292 201.019 3.15467 65.1612 1.27939 38.0664 -149.134 -3.53868 -51.0802 -1.09056 -3.79979 -1.25032 -17.9377 942.231 12.0039 303.928 3.98687 1.91028 3.88364 94.6035 -1473.3 61.1464 -486.463 21.7458 43.5063 20.4136 -159.212 -2630.11 -131.037 -918.937 -45.8379 -131.455 -48.6334 -335.186 -1805.15 -2699.41 -0.00846667 -0.0152702 -0.0136799 0.136764 0.0173547 -0.139148 -0.141392 0.0470701 -0.059686 0.0369094 -0.0484688 -0.656017 -0.0585966 -0.28603 -0.101759 -0.204712 0.593761 -1.39243 0.27549 -2.11795 0.266226 4.95995 -1.96167 0.470623 -1.9284 -0.0289508 -1.19315 0.38399 0.29664 -2.07334 0.173845 -1.77091 0.392709 -0.69542 0.133927 0.306348 0.123796 -0.302763 -21.1372 -1.25957 -8.49525 -0.450647 -2.19463 -0.512477 -3.81372 -19.3287 30.2035 -8.13349 10.5801 45.9431 10.0228 -3.85341 134.91 -35.2391 23.6764 -12.9107 -34.6535 -11.5184 -6.11715 -19.7158 -110.977 0.335575 0.277123 2.34967 -0.523345 -2.57055 -0.720756 5.70932 0.0436081 1.762 -0.0149626 1.02494 11.9539 0.155805 3.58349 0.00650292 2.0322 -97.7833 0.508264 -34.4045 0.330448 -20.6004 -18.8937 -3.66802 -6.08727 -2.21331 -3.60403 181.978 4.12691 59.8627 0.741171 34.9898 72.8519 0.381424 23.0968 0.113876 -0.0774679 0.118234 6.91064 386.729 3.37193 120.299 1.15278 0.243056 1.11337 34.3675 3052 -5.82953 1057 -1.49706 -1.2458 -2.36684 377.99 -511.575 -68.7785 -166.879 -24.4276 -41.7842 -23.3286 -53.3394 826.314 3520.86 -1.16867 2.14308 -2.70167 -14.2602 -13.3922 10.1907 -20.7781 -1.50844 -7.13582 -0.985299 -4.84036 92.4554 0.235221 30.7515 0.0392308 17.6968 100.975 -25.8744 36.9136 -15.9633 23.8239 -537.187 -23.0381 -179.727 -20.2064 -108.95 959.374 4.96094 319.062 2.94945 191.792 -277.064 -13.7247 -94.3658 -4.39 -9.0667 -4.62173 -32.8318 2991.48 5.47897 996.172 1.98304 1.59624 1.89839 331.432 -2830.47 473.09 -1006.27 155.533 290.299 156.127 -376.998 -15177 -477.637 -5075.28 -154.681 -441.96 -159.476 -1702.49 -3283.99 -2361.53 -0.361827 0.00853265 -1.98162 -1.14554 -1.34873 2.51155 -6.35942 -0.0691955 -2.2309 -0.204104 -1.40238 0.36983 0.0774651 -0.39072 -0.176665 -0.466746 75.7361 -2.2045 26.0502 -1.79319 14.8895 -40.9158 -3.55096 -12.7548 -0.573466 -7.57007 98.8882 -0.0954743 32.4987 0.556347 19.5118 -83.8291 -0.674769 -28.9467 -0.208326 -1.89944 -0.236418 -10.3172 12.0222 1.67997 -7.12973 0.510509 -3.82362 0.518858 -9.84578 -2170.93 37.6706 -740.293 16.0033 30.857 13.8025 -258.448 -1096.06 -65.294 -349.848 -20.2592 -12.5 -20.9402 -106.252 -982.245 -2958.16 -0.560251 0.0553856 -3.7437 -4.85501 1.37184 4.91596 -9.60411 -0.411784 -3.46922 -0.390488 -2.059 2.38353 -0.979909 0.871102 -0.749692 0.439152 151.991 -3.27847 47.6862 -4.25091 28.7349 -183.008 2.24982 -65.0337 1.67788 -39.6215 -99.8824 -0.981279 -33.767 -0.551151 -19.73 -123.479 -3.58992 -43.5558 -1.25657 -3.4425 -1.27401 -16.1787 76.9319 -21.0696 27.3102 -7.41907 -16.1116 -7.29391 10.2502 -4628.03 59.9214 -1487.29 24.5218 77.3153 19.6837 -461.837 -5173.81 19.5196 -1802.48 5.81159 12.5764 3.91925 -654.173 -1411.16 -4271.67 0.202902 0.282242 1.12185 -2.00025 -1.62641 0.795847 3.52537 -0.270884 1.29415 -0.343536 0.916702 11.7881 0.551622 3.31939 0.310005 1.82802 -47.8201 -3.29926 -15.8888 -2.41551 -9.01948 -78.6354 9.61905 -30.3998 7.23604 -21.2646 110.896 -1.35231 32.8444 -1.52401 17.6993 45.9393 -2.28825 16.3895 -0.756352 -2.89856 -0.783523 6.23121 369.257 11.6643 110.455 3.64709 6.60447 3.73022 28.6037 1528.79 74.1845 508.901 24.8597 56.0854 25.0821 169.013 -2318.54 164.386 -861.44 59.1131 123.697 58.274 -350.187 532.124 2427.07 0.00865298 0.0241852 -0.0388484 -0.0243192 0.246474 -0.0988793 0.153803 -0.00756178 0.0623682 -0.0921669 0.039288 1.03908 0.0118777 0.395936 -0.424224 0.255659 1.46379 0.259394 0.401608 1.096 0.26121 -0.926013 -2.70722 -0.275482 -1.24186 -0.210521 -17.2874 0.153237 -6.28557 -0.124606 -4.19547 2.05033 -0.0663371 0.783273 -0.00315717 -0.815622 -0.0127894 0.325878 33.4818 0.256273 12.2329 0.0865307 -9.09554 0.0366458 4.78038 -41.366 -4.92362 -12.205 -2.6933 -20.7229 -2.61712 -2.96195 -26.4451 -51.6519 -8.19678 -17.0891 -23.7331 -17.2617 -2.3405 24.2957 153.044 -0.394173 0.138451 -1.83309 -1.53296 -1.86771 2.46769 -6.9812 -0.0105932 -2.49289 -0.15556 -1.66589 5.80399 -0.0565626 1.37818 -0.291461 0.390425 75.4438 -1.32847 23.8462 -1.90716 13.286 -58.7824 -0.890829 -19.3347 -1.27384 -11.9217 123.784 0.507947 41.2492 0.299808 25.0993 -92.7331 -0.250313 -32.4643 -0.0458585 -1.61069 -0.0786826 -11.8034 182.481 -1.15012 49.2186 -0.395169 -6.04244 -0.448457 8.42483 -2328.75 22.4533 -750.515 7.42361 33.7572 8.3332 -232.927 -1690.53 -35.7356 -561.868 -5.99922 -38.8306 -9.44678 -184.813 -1094.93 -2611.97 -0.000131263 -0.000393682 0.00192774 0.00370046 -0.0327867 0.0154909 -0.00225963 0.0785181 0.00777401 0.1059 0.0150748 -0.0164067 -0.116786 -0.011406 -0.035407 -0.0278244 -0.0843784 -1.96595 -0.142576 -2.13206 -0.261975 0.141591 2.90704 0.0339766 2.05824 0.242709 2.19468 0.0605018 1.61118 0.716609 1.18815 -0.0291739 0.675778 0.063638 0.256185 0.911447 0.249075 0.0722827 -0.512811 -2.43369 -0.294733 -0.783261 -0.737964 -0.749989 -0.179648 2.76997 43.0325 3.43015 14.1989 46.6669 13.3704 2.86201 4.06325 55.6584 1.10685 21.6598 39.4062 21.2108 0.197359 -0.334809 -2.19662 0.431454 0.184386 2.94875 0.799211 -2.09534 -1.92697 7.13076 0.108301 2.32422 0.022244 1.46137 7.91791 0.193788 2.56609 -0.125837 1.70854 -130.508 1.14643 -43.9279 0.952479 -25.9389 28.854 -2.4685 9.51832 -1.84484 5.52798 147.256 1.11087 47.9631 0.254401 27.9711 88.3889 0.902138 29.0382 0.300888 0.261195 0.301533 9.40075 255.008 4.17191 83.44 1.36796 -2.6052 1.41696 26.7926 4332.07 -21.7421 1453.97 -7.52987 -15.7478 -8.25294 491.206 781.289 -40.8655 258.852 -16.7024 -29.6046 -13.805 85.3812 973.884 3828.01 0.0409525 0.0369925 0.303115 -0.615454 0.184212 -0.0991945 0.738859 -0.188249 0.299541 -0.361025 0.115709 1.5691 0.0173173 0.603811 -0.545179 0.160929 -11.5081 0.654122 -3.73207 0.617829 -2.05958 -23.5341 3.55167 -8.54788 3.12066 -5.29653 -12.5888 -1.05271 -4.33753 -2.40392 -2.79043 9.99779 -1.68863 3.82231 -0.57212 -3.24142 -0.582031 1.60513 49.9172 0.380443 18.3559 0.137555 -11.5467 0.0320744 7.24667 327.69 -11.6828 107.748 -3.84459 -10.9453 -4.12524 34.9392 -674.934 63.9903 -239.228 24.0074 56.8103 21.791 -89.5741 120.252 460.025 -0.464321 0.309318 -1.78498 -1.93669 -2.26836 2.34126 -8.14817 0.132935 -2.97835 -0.276461 -2.00451 13.0087 0.0393772 3.53724 0.0632921 1.64826 72.6527 0.178736 23.4255 -1.40487 12.7231 -79.5646 -3.48351 -25.5009 -2.8604 -16.2666 147.933 -2.21673 50.8406 0.240689 30.5469 -107.242 0.974505 -38.0986 0.520775 -2.7138 0.382893 -14.2746 410.324 0.828778 120.115 0.25844 1.46029 0.330472 29.0313 -2217.84 -9.28195 -723.798 0.839008 22.7873 -1.9819 -230.77 -2451.56 -85.0943 -800.281 -26.4418 -69.9934 -23.6858 -251.391 -1254.62 -2601.44 -0.0503226 -0.087056 -0.083504 0.859185 -0.095706 -0.804172 -0.849747 -0.040952 -0.27121 -0.0130786 -0.16496 -3.76137 -0.164756 -1.14682 -0.178455 -0.697572 3.53287 0.20893 1.27335 -1.12486 0.569187 29.435 -0.728124 10.0275 -1.10519 6.18209 6.91418 -5.81478 1.67594 -6.18458 1.02908 -10.7616 -0.348084 -3.48911 -0.126468 -0.116898 -0.124407 -1.09249 -121.886 -3.57041 -38.3406 -1.26133 -3.88053 -1.24536 -11.2002 -112.101 -4.53577 -39.4127 -1.11485 23.5948 -1.39528 -14.4828 756.315 -10.0148 256.423 -4.27024 -16.5299 -3.65948 88.2946 -121.147 -664.7 +18 -0.261416 -0.261948 -1.66952 1.01836 0.83067 0.655978 -4.63542 -0.00272538 -1.63101 0.0703945 -1.10388 -11.3146 -0.183092 -4.11514 -0.0255607 -2.87559 62.666 1.82304 20.88 2.12871 11.6409 39.2355 0.458862 11.335 0.70971 6.09895 -59.8864 5.27307 -23.1544 4.60674 -15.1743 -61.6464 -0.0831523 -21.3293 -0.0427771 0.554822 -0.0487464 -7.63565 -366.542 -4.01117 -129.655 -1.48241 -0.652251 -1.45933 -48.314 -1764.14 -39.6519 -588.792 -13.1971 -45.8643 -12.4474 -196.849 1133.75 12.1586 345.846 4.57826 17.9766 3.84841 93.4047 -728.742 -3051.5 -0.233153 -0.114753 -1.98174 -1.87371 1.60887 2.367 -4.15643 -1.03276 -1.42484 -0.299571 -0.807722 -4.8224 -0.189768 -1.58771 0.109976 -0.942129 79.4252 -10.2185 27.1301 -4.1256 17.8577 -71.2539 11.5642 -23.5037 3.19756 -12.9479 -108.184 -7.55576 -35.5509 -3.45214 -20.7621 -55.5727 -9.30416 -18.9281 -3.29667 -2.81146 -3.23596 -6.56741 -151.994 -4.03544 -50.2864 -1.67969 2.25345 -1.45281 -16.4808 -2387.43 196.798 -809.428 62.8904 75.7261 65.6468 -278.993 -2032.24 202.632 -675.498 78.0443 48.0185 71.6285 -223.124 -660.464 -2218.26 -0.796976 0.897208 -2.114 -3.25755 -2.69335 1.78153 -14.4702 -0.961129 -4.71761 -0.661212 -2.88112 38.7176 0.426226 13.0264 0.149856 7.9148 74.9046 -8.90847 25.6621 -5.43896 14.02 -125.195 -5.93769 -45.0493 -7.47632 -28.7411 194.37 2.16492 63.1499 0.818809 37.1217 -197.044 -9.02734 -64.7444 -3.12369 -6.23884 -3.05865 -20.9462 1253.1 9.33007 420.379 3.02765 3.46032 3.12121 141.951 -1990.55 146.285 -676.336 45.888 89.1738 47.8304 -233.832 -3608.62 -126.759 -1267.91 -46.6792 -157.78 -47.4883 -466.756 -2385.07 -3545.81 -0.0574061 -0.104864 -0.0639576 0.87724 -0.0519274 -0.894308 -0.958668 -0.0319196 -0.340604 -0.111202 -0.200676 -4.50501 -0.0902772 -1.63234 -0.575709 -0.973843 2.77602 0.354105 0.927965 0.407054 0.414052 31.8143 0.629892 10.3631 0.599158 6.58784 3.57005 -6.58122 2.3501 -5.18819 1.62869 -12.0072 -0.268706 -4.18004 -0.0814201 -0.941013 -0.0874948 -1.51117 -145.154 -1.94532 -51.2095 -0.626643 -12.427 -0.700801 -18.9675 -90.3676 -7.75482 -30.2131 -2.70162 -8.93083 -3.0321 -10.0516 865.343 13.5525 285.044 5.87102 12.882 4.73157 93.2657 -133.678 -756.428 0.255382 0.231111 1.6074 -0.73148 -0.132029 -1.04772 4.34496 -0.0158098 1.40634 0.035925 0.806713 9.9691 0.0823151 3.29275 0.0793518 1.8283 -66.8932 -1.22651 -23.7595 -0.712736 -14.2807 -26.4078 2.67441 -8.79524 1.71273 -5.63546 9.34675 -3.25804 4.00184 -2.096 1.60224 55.4425 -0.126531 18.1337 -0.055312 0.343517 -0.0333634 5.82628 322.518 1.78499 106.887 0.62751 1.79718 0.59921 35.3302 2087.86 28.7681 727.743 9.44126 18.6821 9.33517 263.062 -715.029 44.6874 -238.428 15.0718 28.3558 14.6718 -79.4018 628.849 2742.57 -0.479096 0.434864 -0.935409 -0.956134 2.62313 -2.01101 -8.51798 -1.30593 -3.05938 -0.485267 -1.96625 18.7606 0.506684 6.53157 0.459504 3.85493 34.961 -10.1091 11.9075 -4.74339 6.94033 -36.0179 5.56683 -11.7754 -9.8842 -8.18551 -187.912 3.15467 -59.4511 -0.903843 -32.8 -113.583 -11.7385 -39.8769 -4.2788 -4.44001 -4.17801 -14.6062 607.016 11.0117 208.429 3.92421 10.064 3.65952 73.5119 -980.003 185.299 -332.087 53.7832 85.8669 57.0011 -115.026 -1017.6 101.922 -335.111 48.1025 -190.285 34.5167 -110.143 -1346.28 -2480.78 0.500196 -0.0195375 2.8101 1.81351 0.265064 -2.76042 8.79137 0.141491 2.67905 0.206082 1.53587 -0.846815 -0.0382852 -0.990589 -0.140276 -0.977984 -107.4 1.74904 -37.7074 1.71941 -21.8193 64.7742 1.88259 20.9246 -1.07887 12.2678 -19.4344 -6.07349 -6.42639 -3.11364 -5.22645 115.887 1.3356 36.4574 0.387446 1.95727 0.433178 10.7323 -27.5276 -0.832421 -24.5306 -0.339236 -3.0514 -0.249095 -18.571 3078.55 -27.1039 1064.43 -12.6551 -28.0215 -10.777 380.666 1735.19 36.5942 566.926 11.1385 -15.6917 11.7946 181.299 1357.87 4063.5 0.0360896 0.0020797 0.24611 -0.0827894 0.295451 -0.297885 0.618666 0.0953104 0.0955844 0.228102 -0.0685345 0.0895003 -0.083419 -0.11746 0.214475 -0.396797 -9.99185 0.434403 -4.60698 -0.206727 -3.15415 -3.12072 -3.80348 -1.08349 -2.43395 -0.996426 -21.5116 -1.7995 -8.01366 0.298489 -5.84083 7.95412 0.820822 1.70953 0.252344 1.96128 0.280646 -0.0608877 2.88875 -1.79439 -2.20581 -0.673699 4.61575 -0.699735 -2.85472 304.245 -8.38234 127.657 -2.57563 4.78658 -2.46847 59.9346 -88.2257 -72.0757 -30.2562 -20.6805 -46.1983 -23.9148 -10.5781 90.9024 293.023 -0.195504 -0.274425 -1.03942 1.97408 1.08651 -0.606403 -3.39684 0.233348 -1.38207 0.280047 -1.04218 -11.4616 -0.488162 -3.95444 -0.55259 -2.6315 44.3063 2.36296 14.9261 1.66028 8.40716 77.6065 -10.5848 29.0611 -8.24966 20.1834 -74.0827 -0.349172 -20.9638 -0.0836563 -12.0971 -44.2645 1.96453 -16.9656 0.696897 2.35014 0.683964 -7.14013 -359.03 -10.335 -122.578 -3.47802 -11.6668 -3.49565 -42.7176 -1416.45 -53.945 -475.87 -19.3557 -39.6509 -17.8809 -161.08 2288.2 -183.691 831.673 -64.9558 -143.863 -65.1713 327.583 -512.723 -2346.38 -0.0232197 -0.0391125 -0.0435294 0.417672 -0.0715606 -0.37738 -0.412718 -0.0951109 -0.136019 -0.201661 -0.0790138 -1.68041 -0.0568637 -0.539167 -0.648855 -0.314068 1.64017 1.294 0.535245 1.86498 0.155925 15.9039 2.01329 5.38884 1.38172 3.42289 5.01917 -8.81337 1.51473 -6.13081 0.774071 -5.50191 -0.847601 -1.82332 -0.293246 -1.80158 -0.282826 -0.597981 -54.147 -1.22334 -17.6104 -0.43855 -13.9668 -0.344704 -5.55815 -46.3504 -24.4197 -15.2816 -8.506 -35.2192 -8.00747 -5.06699 454.184 40.2185 153.295 13.7428 27.8467 13.6623 52.2859 -65.1959 -323.179 -0.66947 0.29025 -3.34489 -3.21832 -0.27265 3.23185 -11.857 -0.602249 -4.09821 -0.302274 -2.45376 12.1675 0.0891759 3.79152 0.0337169 2.26827 137.664 -5.9621 44.1771 -4.46824 24.7264 -123.408 8.20075 -38.5857 2.79694 -23.3843 18.0701 4.97343 9.76924 3.24227 6.92387 -157.5 -5.59903 -53.9357 -2.00966 -3.07273 -1.93433 -19.025 382.554 1.94348 122.095 0.758633 0.846533 0.778191 36.9504 -4249.33 113.777 -1383.16 36.3775 81.9328 38.1712 -438.98 -3549.12 118.065 -1141.14 51.1553 23.378 46.0669 -348.037 -1859.65 -4255.07 -0.00466817 -0.0147563 0.0763539 0.138861 -1.28266 0.616297 -0.0803604 -0.0633491 -0.0353722 -0.116787 -0.0244932 -0.614967 0.0910367 -0.219487 -0.132839 -0.131791 -3.34206 1.07295 -1.04087 1.26638 -0.593016 5.31323 -3.31307 1.68431 -2.87933 1.15293 85.859 -1.17791 28.4724 -1.44938 17.5668 -1.03752 -0.546933 -0.420923 -0.199668 -1.00735 -0.212 -0.188618 -19.2215 1.89107 -6.71237 0.581138 -2.77451 0.582897 -2.45668 109.713 -23.2028 35.0514 -6.68671 -27.468 -6.67037 10.6856 152.475 -61.7912 49.3661 -22.0427 -53.9952 -23.0686 15.4607 -11.907 -80.4523 0.320998 0.172689 1.97371 0.157096 0.241476 -1.78266 5.30522 0.041238 1.80397 0.118675 1.0959 7.41563 0.155361 2.67086 0.245533 1.62511 -87.3536 -0.684957 -29.5844 0.096834 -17.5257 5.67164 3.31352 1.63045 3.0873 0.490776 -16.9704 -1.2801 -4.57445 -0.00508383 -3.01195 65.7605 0.346116 22.222 0.11338 1.03825 0.123253 7.59904 238.832 3.34614 83.8915 1.14579 5.36236 1.13786 30.7788 2899.61 17.5857 977.221 5.41871 1.4246 5.0268 332.854 153.573 60.5404 46.5394 18.2343 56.4574 20.3649 12.5365 724.561 2952.13 0.0445545 0.0403034 0.330463 -0.670892 0.199083 -0.105698 0.803846 0.0738077 0.27251 0.167671 0.0975668 1.70954 -0.334144 0.530571 -0.318953 0.130205 -12.5464 -0.219779 -4.45058 -1.3945 -2.61275 -25.654 -4.89158 -8.61138 -3.50136 -5.05972 -13.6051 0.440321 -4.13014 -0.117944 -2.42453 10.8771 0.676207 3.67699 0.2573 1.52926 0.224349 1.24348 54.3849 -7.07231 17.2993 -2.43249 -6.74741 -2.47599 5.2022 357.255 4.97279 124.717 1.59713 27.3256 2.09522 45.375 -735.729 -97.7913 -247.269 -33.5152 -70.0553 -33.529 -83.5249 130.829 500.684 0.596364 -0.394403 2.31277 2.5673 2.10784 -2.57921 10.4653 -0.116335 3.61809 0.293062 2.21005 -16.5871 0.0108973 -5.58998 -0.357803 -3.62065 -94.1347 -1.26062 -30.8174 1.84712 -17.2779 105.472 5.40629 33.2154 4.54435 21.3213 -137.464 2.77251 -48.7669 0.800548 -30.2592 137.739 -0.774276 47.1146 -0.517317 2.94138 -0.280039 16.5554 -523.192 0.228195 -175.86 0.0902012 -7.68889 0.0656736 -59.5846 2873.61 32.9685 947.283 8.17831 -30.0717 10.034 308.596 3249.82 128.999 1048.77 37.9411 108.243 36.6972 321.694 1611.42 3350.57 0.00913302 0.0250216 -0.0352437 -0.0855059 0.492349 -0.211969 0.15422 0.0366981 0.0652132 0.0942968 0.0333778 1.08109 -0.0475482 0.42567 0.244765 0.218834 1.49109 -1.70372 0.391904 -2.40799 0.256287 -2.92937 2.38609 -0.928637 0.567822 -0.561803 -35.5692 0.112645 -12.5902 0.288487 -8.01777 1.95312 0.310264 0.768251 0.101255 0.797322 0.109912 0.333623 35.0324 -1.02399 13.0949 -0.293827 5.29498 -0.308574 5.31175 -47.3134 35.9914 -13.5561 12.3384 50.8539 11.7692 -3.01941 -75.2684 40.6283 -24.3322 14.1446 9.48757 13.7435 -7.60892 21.9869 149.038 +19 0.291553 0.284292 1.94713 -0.985983 -1.8913 -0.431428 5.1698 -0.0142752 1.83768 0.0114884 1.1306 12.2797 0.245538 4.52283 0.41472 2.71637 -73.0859 -1.96058 -23.571 -2.65293 -12.9683 -37.9881 2.16959 -12.4754 1.86659 -7.73912 136.352 -3.77741 47.2916 -4.6471 29.218 68.7532 -0.0607742 23.9536 0.00331797 0.179139 -0.0186071 8.69198 397.808 5.36466 141.938 1.97161 9.06548 1.96581 53.6517 2057.47 43.1374 672.039 14.8813 56.686 13.8316 214.309 -1097.71 38.5817 -363.76 11.5393 31.7904 12.9949 -119.512 812.753 3376.61 0.0208956 0.0156893 0.154068 -0.22534 0.108595 -0.0970994 0.372506 0.0150498 0.0840888 0.118801 0.0378864 0.659331 0.630766 0.319974 0.982955 0.210546 -6.1748 0.147526 -2.14844 -0.16467 -1.20515 -8.56927 2.18736 -1.89549 0.794116 -0.706117 -7.30217 -3.34484 -2.25569 -1.70752 -1.54697 4.98051 0.142985 1.30766 0.0204603 1.07159 -0.0147162 0.17506 20.7809 13.2603 9.03738 4.50334 20.6619 4.52731 4.4649 185.607 -2.33654 63.7144 -0.389412 3.84001 -0.309658 22.4397 -244.406 39.5161 -63.5328 20.2619 13.5624 17.9893 -8.24632 59.1919 216.85 0.918865 -1.06713 2.51252 3.95099 2.33683 -1.85642 16.6832 1.04265 5.48521 0.666929 3.36607 -46.0501 -0.386173 -15.1323 -0.473178 -9.24501 -89.0251 8.03104 -30.7376 5.50243 -16.9515 151.845 8.72943 54.2736 10.1608 34.5246 -168.642 -10.4364 -53.461 -6.18236 -31.7538 227.18 9.81357 75.0648 3.32336 6.32687 3.28433 24.5976 -1490.41 -8.49113 -492.201 -2.68212 -10.4795 -2.80233 -161.006 2365.8 -128.565 808.049 -41.6972 -88.9439 -42.5398 282.268 4376.8 183.1 1530.8 66.8113 212.369 68.1425 558.895 2749.84 3971.81 0.0144348 0.0369906 -0.0482739 -0.210045 1.10279 -0.496968 0.241058 0.0246508 0.0787955 0.0549898 0.0484023 1.58914 0.153531 0.563771 0.313486 0.372248 2.09528 -0.159282 0.996701 -0.164063 0.791413 -7.61756 -0.111762 -2.56361 0.491752 -1.78758 -75.8176 0.603498 -24.4825 0.482439 -14.8485 3.01922 0.20638 0.993882 0.0673326 0.462299 0.0656869 0.324337 51.2031 3.30006 17.8056 1.0731 6.75515 1.10128 6.45081 -68.2076 3.40388 -29.2344 1.06322 3.48733 1.35032 -13.9787 -207.196 -2.53673 -69.7424 -0.563321 8.434 -0.868382 -23.436 33.6135 222.022 0.264356 0.239346 1.66775 -0.739241 -0.295253 -0.998288 4.49764 0.0107552 1.53419 0.0762033 0.901016 10.3243 0.144823 3.96612 0.340512 2.43988 -69.4046 -1.31828 -23.3374 -0.725753 -13.6135 -26.688 1.39096 -8.89879 0.710324 -5.90642 20.9019 -2.9866 7.793 -1.58689 4.52995 57.3906 0.0997319 19.4381 0.0222665 0.687488 0.0305081 6.68685 334.01 3.1335 122.689 1.0994 7.43288 1.14012 48.4284 2166.24 30.7995 727.721 9.53607 19.0975 9.70695 246.403 -722.615 21.4819 -241.143 8.94243 10.2344 7.62593 -80.589 650.946 2839.29 0.347931 -0.118281 1.75811 0.0731329 -2.46808 -0.226712 6.18595 1.21976 2.06866 0.537911 1.11275 -5.1028 -0.300207 -2.19246 0.0186648 -1.44867 -65.7096 3.84622 -24.1815 -0.634911 -15.5363 2.75494 -14.9047 3.41991 -0.0457113 4.44604 176.804 -7.49795 59.6901 -2.26453 36.6665 82.4863 10.9371 27.5983 4.13331 4.87345 3.85114 9.27703 -165.106 -6.49801 -65.663 -2.41267 0.361217 -2.35946 -28.979 1841.93 -65.0822 657.82 -18.1633 17.0813 -19.2967 248.189 77.8347 -280.508 73.0821 -106.459 -0.546255 -97.7133 55.7603 977.697 2475.02 0.51245 -0.024489 2.89873 1.90096 0.107255 -2.79729 9.00674 0.339291 2.95123 0.344612 1.75845 -1.06143 0.18083 -0.0984713 0.251367 -0.0329781 -110.787 5.13594 -38.4605 3.62828 -22.1402 67.8977 1.61554 21.4255 -0.389319 12.7622 -7.8639 6.17048 -3.07068 4.74239 -2.53214 118.726 3.07611 39.1657 1.04699 3.17824 1.01835 12.8141 -34.5041 3.91545 -5.9734 1.35742 5.4332 1.27692 1.84676 3175.65 -91.6268 1089.67 -33.8261 -64.3467 -31.6407 384.772 1818.86 31.9683 585.189 8.45129 -3.20474 9.66358 180.865 1391.14 4148.07 0.0501477 0.00333565 0.340536 -0.113684 0.404516 -0.408698 0.859657 0.146632 0.378571 0.188642 0.15092 0.143551 0.311393 0.22907 0.522938 -0.0884346 -13.8255 0.373791 -3.96678 0.530241 -2.43495 -4.28527 -1.40869 -1.95171 -1.36136 -1.28396 -29.4525 1.68407 -9.86204 1.88876 -6.16213 11.0525 1.26223 4.48187 0.441801 1.62545 0.464604 2.04918 4.6333 6.70139 5.44495 2.34328 11.2536 2.43795 4.50608 420.976 -6.98471 127.759 -2.37659 -9.94715 -2.47772 34.361 -121.149 -27.0859 -50.2901 -7.42261 -26.1039 -8.15637 -23.4957 126.312 408.574 -0.175798 -0.248637 -0.889396 1.84841 0.185775 -0.172008 -3.05444 0.180629 -1.01486 0.133181 -0.612343 -10.3846 -0.435984 -2.92241 -0.331341 -1.60849 37.9115 2.67506 11.6914 2.54729 5.9816 72.6661 -11.5658 27.5858 -7.80853 18.0634 -12.6669 0.170662 0.679974 -0.950796 2.34418 -39.8027 1.51285 -13.2757 0.535087 1.0826 0.525683 -4.43143 -325.292 -9.23215 -97.2674 -3.18275 -7.03447 -2.96429 -25.101 -1212.01 -60.0798 -384.16 -20.4577 -57.9403 -20.6003 -114.921 2142.53 -204.527 786.094 -69.415 -136.357 -72.5024 311.338 -461.041 -2115.77 0.000679693 0.00115133 0.00128907 -0.0121424 0.00145497 0.0111377 0.0120812 0.0492599 0.00758725 0.110111 0.00455155 0.0494649 0.184131 0.0324288 0.471229 0.0276625 -0.0485715 -0.268331 -0.00896766 -0.569734 0.0212042 -0.462351 0.0171889 -0.0984376 0.682341 0.0291482 -0.10205 4.6146 -0.109795 0.326546 -0.0804996 0.161054 0.437854 0.0854171 0.155767 0.978861 0.163535 0.0527155 1.59389 3.9555 0.874071 1.33739 10.1236 1.39559 0.521513 1.37261 5.0565 0.322873 1.52924 10.7361 1.38162 -0.00379265 -13.2039 0.272368 -3.34801 1.10834 12.9461 0.471276 -0.328049 1.90843 9.48195 -0.53011 0.182826 -2.48732 -2.16926 -1.46123 2.75686 -9.38878 -0.218505 -2.75432 -0.288211 -1.66309 7.66421 -0.167075 3.25561 0.151652 2.33014 102.369 -1.9967 33.5403 -3.14389 18.424 -83.1817 1.37484 -26.4365 0.235624 -15.5944 96.8443 -1.58232 33.6549 -0.645448 21.6788 -124.714 -2.14545 -38.362 -0.628639 -2.86577 -0.563221 -10.6473 240.968 -3.45515 95.0868 -1.19352 3.26675 -1.1558 41.8871 -3159.87 34.4611 -1042.73 11.1078 57.2478 11.952 -340.995 -2392.24 -0.0400603 -777.381 -1.19919 -15.8701 2.54477 -241.979 -1472.54 -3523.83 -0.00292829 -0.00893709 0.0446223 0.0840303 -0.755626 0.359119 -0.0504091 -0.0266387 -0.0206478 -0.0323513 -0.0137774 -0.372453 0.332178 -0.138554 0.292799 -0.0758428 -1.95315 0.373285 -0.697749 0.851882 -0.430188 3.21525 -2.35335 1.11791 -0.99705 0.733125 50.5801 -2.67232 16.6622 -1.91751 10.2244 -0.650827 -0.230334 -0.250779 -0.101232 -0.279796 -0.103593 -0.108538 -11.6415 6.91817 -4.18248 2.22176 6.09727 2.30952 -1.59741 64.1178 -8.0064 22.4422 -1.96024 -18.4993 -2.42271 8.24774 92.2687 -44.0591 31.761 -17.9724 -18.4151 -17.3415 11.2444 -7.46911 -49.4808 -0.297367 -0.159178 -1.82498 -0.117018 -0.49513 1.8058 -4.91466 -0.0378402 -1.54357 -0.172418 -0.898879 -6.83543 -0.109092 -2.0594 -0.505498 -0.978338 80.7714 0.58291 26.913 0.0470647 15.7749 -4.2247 -0.902351 -2.01841 -1.21223 -1.13003 34.7967 0.247969 12.2853 -0.236439 8.16499 -60.9194 -0.317645 -19.5316 -0.0977252 -1.47813 -0.0998395 -5.99126 -220.146 -2.35188 -68.6861 -0.804816 -10.937 -0.83197 -19.7429 -2681.12 -15.1445 -893.8 -4.42744 -4.34017 -4.28004 -298.076 -114.394 -16.8298 -49.1783 -6.49708 -22.424 -6.15535 -23.6632 -671.22 -2732.46 0.0814902 0.0573504 0.721889 0.549585 -0.781476 -0.758162 1.47023 0.232986 0.537263 0.00587678 0.316748 2.43262 1.48021 0.913134 0.421389 0.600731 -27.4074 4.16522 -8.81771 1.09564 -5.9483 21.0153 1.61833 7.35917 3.5401 4.62059 53.4053 3.07694 18.4328 -2.62113 11.2787 19.8943 2.12076 7.07561 0.59286 0.0835826 0.617076 2.65038 77.388 31.4133 27.9705 10.6863 8.96129 10.6418 10.7658 780.416 -77.3197 255.271 -28.9158 -18.9337 -27.7317 81.2459 602.698 34.4374 208.388 25.3321 70.2332 17.5799 74.223 239.287 859.266 -0.788053 0.591215 -3.25624 -3.90603 -1.05072 3.06766 -13.8292 -0.364483 -4.44798 -0.46898 -2.74012 24.8643 -0.00851271 9.07755 0.172786 5.667 132.536 -4.06305 43.5017 -4.7641 24.3582 -160.471 -2.24927 -49.7862 -4.26568 -31.5971 68.5235 -2.73522 28.9683 -0.852331 19.7742 -182.012 -3.52379 -59.3361 -0.914014 -4.60385 -1.09232 -18.8318 784.272 -0.177573 278.296 -0.066358 3.88065 -0.0367006 104.05 -4045.87 72.3906 -1336.01 29.2762 86.368 25.0178 -436.844 -4944.45 -73.5075 -1580.25 -11.9044 -110.286 -14.9871 -474.837 -2129.37 -4200.76 -0.0126857 -0.0221111 -0.0242037 0.217904 0.0154395 -0.210935 -0.214211 0.037001 -0.0783813 0.0297696 -0.0423789 -0.955339 0.26938 -0.33019 0.335597 -0.168035 1.02401 0.00520987 0.308059 0.746502 0.101431 7.46523 1.1735 2.99665 0.861334 1.86743 -1.11541 -2.29116 -0.610733 -1.96635 -0.379207 -2.71287 0.311813 -0.964096 0.103416 0.249712 0.104474 -0.3626 -30.9575 5.81663 -10.5786 1.93196 7.24354 2.01135 -3.69816 -32.4926 -0.143857 -10.1329 0.104735 -15.8495 0.0175083 -2.90529 191.815 20.725 72.8018 6.59927 15.3634 6.77759 29.9672 -30.5396 -168.072 +20 0.0728875 0.126811 0.123262 -1.23998 0.0986532 1.15469 1.29244 0.123514 0.394509 0.0701114 0.210394 5.47748 0.379335 1.68397 0.166008 0.908422 -4.62669 -1.13254 -1.14176 -0.397722 -0.284768 -47.7744 -0.255667 -16.1868 0.978435 -9.69926 -7.11231 5.41819 -1.34023 2.38424 -0.617453 17.1881 1.11152 5.41288 0.383818 0.640927 0.361405 1.58919 177.446 8.22006 56.1108 2.8139 3.6338 2.75536 16.6345 130.248 21.6565 35.9671 7.22554 7.9009 8.48264 7.0677 -1380.49 -8.96653 -467.056 -3.8604 13.6071 -3.84691 -160.06 203.186 1033.4 0.339881 0.0428196 1.94933 0.884298 1.13273 -2.38493 6.05907 -0.369487 2.31788 -0.121929 1.42285 1.79947 0.304961 1.08291 0.269725 0.877332 -78.1262 -3.27264 -26.0984 -0.827099 -14.9033 33.6283 3.78845 9.8037 2.89969 5.1 -76.1672 -0.440122 -25.137 -0.415532 -14.7588 81.0115 -3.14968 29.739 -1.12782 -0.880939 -1.1302 11.7471 56.716 6.4258 29.0698 2.08798 5.68893 2.09962 16.2509 2348.38 73.4228 784.407 23.0496 23.4085 23.0109 262.707 959.118 80.1753 294.295 13.6604 61.1666 22.1049 80.3553 962.796 2818.12 0.0231309 0.0201095 0.168471 -0.302739 0.10115 -0.0743657 0.419973 0.245537 0.136771 0.257112 0.0506249 0.867793 0.36751 0.296913 0.410489 0.13655 -5.96938 -0.754573 -2.12294 -0.795727 -1.25867 -11.6349 -4.24843 -3.82569 -3.40065 -2.32623 -7.29969 -0.664973 -2.31446 -0.613094 -1.41669 5.71887 2.23779 1.87774 0.712425 2.34097 0.755256 0.607111 28.0862 7.93264 9.52888 2.58151 8.86209 2.68271 3.28248 158.633 14.2879 55.2786 5.0488 14.6699 5.02605 20.0278 -335.366 -82.8147 -110.897 -28.0698 -66.6589 -27.6545 -36.4787 69.2226 267.037 -0.265737 -0.299805 -1.72049 1.43642 2.1582 -0.171682 -4.43774 0.0586873 -1.43044 0.0465817 -0.858852 -12.8799 -0.073148 -3.86419 -0.170392 -2.25182 74.676 1.47904 25.4037 1.13383 15.1243 52.0936 -1.39586 17.9261 -1.1057 11.998 -148.378 -3.15657 -50.0362 -0.541492 -29.5317 -55.582 0.479937 -18.1287 0.156703 0.331141 0.162487 -5.7693 -414.996 -1.58878 -129.167 -0.547425 -3.83316 -0.486446 -36.8085 -2430.93 -33.982 -822.317 -12.889 -27.2142 -11.3117 -282.393 1416.93 -21.8228 484.096 -8.35819 -16.7466 -7.51733 169.197 -618.805 -2945.59 -0.0185979 -0.0130762 -0.166163 -0.129194 0.1755 0.178234 -0.316417 -0.154236 -0.0806233 -0.000879822 -0.0111391 -0.564051 0.56518 -0.17471 0.346308 0.00137083 6.91501 -5.6424 2.55447 -0.549636 1.73074 -4.66413 16.2147 -2.35568 11.5739 -1.15449 -12.4242 -18.2142 -4.68146 -7.80874 -2.17928 -4.03754 -1.31263 -1.13519 -0.460749 -0.0102453 -0.433054 -0.239184 -18.248 12.1891 -5.79763 4.21533 7.46427 4.21461 -1.75417 -215.83 117.071 -77.2762 40.0522 11.0386 40.3011 -29.2204 -126.288 292.056 -56.5928 98.4764 208.468 96.1779 -28.3823 -45.7953 -188.006 0.361827 -0.00853265 1.98162 1.14554 1.34873 -2.51155 6.43302 -0.0232077 2.18396 -0.0533364 1.45936 -0.368109 -0.106899 0.480367 -0.389608 0.724783 -74.0634 1.26946 -26.5706 1.34907 -15.6367 43.1527 3.64891 14.4673 0.359524 8.47483 -96.6181 0.0189128 -31.726 -0.295961 -18.6774 85.7808 -0.108696 28.9911 -0.108044 -0.378859 -0.0318261 9.87726 -11.9105 -2.30748 9.0366 -0.745832 -8.40708 -0.729116 11.5109 2076.09 -16.0653 728.646 -7.22669 -19.3313 -6.34288 267.49 1219.18 72.2392 408.26 22.085 11.7015 22.9622 137.169 1016.75 2964.14 0.594257 -1.25418 0.578171 5.59825 11.3027 -4.99288 10.4446 0.83751 3.74794 0.925998 2.25793 -54.3597 -0.110343 -17.3915 -0.347704 -10.5703 -22.0973 4.52458 -7.2608 3.99345 -3.9692 199.956 15.1185 69.198 11.7294 44.018 -828.713 0.271804 -272.55 -2.14264 -163.245 137.679 7.46949 48.2792 2.46981 8.31134 2.62849 17.6473 -1767.08 -2.56618 -573.529 -0.975729 -8.26771 -0.821329 -180.68 633.405 -85.1627 209.499 -27.4529 -75.3184 -28.4803 68.6334 5356.47 279.178 1832.31 91.6802 220.511 95.9898 642.322 1613.22 707.259 -0.487026 0.0687638 -2.62043 -1.85216 -0.840156 2.8396 -8.34885 -0.334752 -2.5375 -0.199857 -1.55804 2.95926 0.0997421 1.61729 0.0653337 1.05806 106.387 -6.20116 36.3318 -3.58766 21.15 -69.8165 1.55434 -23.6763 0.655382 -14.711 61.1712 0.493283 20.3471 0.583728 12.8964 -107.34 -2.92177 -33.7635 -0.973367 -1.79606 -0.982783 -9.81634 95.5145 2.16567 45.4355 0.932792 1.43063 0.858472 24.4535 -3239.42 121.24 -1100.99 40.5298 66.5449 40.3773 -379.863 -1973.78 20.5652 -666.269 15.288 5.08582 9.10894 -227.761 -1226.72 -3648.18 0.000450205 0.00126696 -0.00578123 -0.0120147 0.100617 -0.0466088 0.0078222 -0.0208578 -0.0045903 -0.0719354 -0.0225008 0.052916 0.388078 0.043818 0.224986 0.017062 0.246431 0.6352 0.145848 1.62541 0.300224 -0.472333 -4.05451 -0.124089 -1.93828 -0.265588 -6.86052 -1.36008 -3.82699 -1.82367 -2.88871 0.101932 -0.181056 -0.028458 -0.0804581 -0.62474 -0.080034 -0.0515879 1.65757 8.10489 1.09971 2.71255 4.69897 2.65119 0.724079 -7.87829 -13.558 -3.98588 -4.01957 -34.6661 -3.82601 -2.26053 -13.9266 -79.8455 -4.02423 -29.1808 -38.211 -29.9545 -0.897595 1.18069 7.40486 0.434144 -0.0859458 2.23068 1.62996 1.43627 -2.71545 7.7167 -0.116674 2.73355 0.14904 1.65658 -3.69252 0.0364395 -0.748562 0.285422 -0.417138 -84.0508 -2.25129 -27.7101 0.171151 -15.1644 62.0648 1.6106 18.8089 3.4971 10.7067 -100.738 1.03022 -33.6161 0.734886 -20.4433 102.871 -0.993441 35.7829 -0.350808 1.49962 -0.351426 12.8417 -118.983 0.778802 -29.3266 0.26439 6.0691 0.246757 -3.0489 2375.24 44.522 788.412 14.7381 1.05668 14.1712 259.285 1772.45 38.0316 555.947 5.89825 72.5919 10.4987 162.168 1218.98 3269.32 0.00678428 0.0187386 -0.0262478 -0.0628654 0.359619 -0.153587 0.120157 0.132864 0.0591397 0.200999 0.0701967 0.78554 -0.00323355 0.276991 0.298782 0.215459 1.08027 -1.74033 0.282311 -1.87907 -0.0471896 -2.41061 3.3647 -0.810767 3.35666 -0.407814 -23.8341 0.26115 -7.23152 0.259489 -4.19115 1.59607 1.17927 0.702513 0.387966 1.78396 0.431348 0.343842 24.6979 -0.0629787 8.55759 0.0309474 6.27163 0.0759498 3.09442 -33.3451 35.7431 -9.52954 11.3598 38.5894 11.3607 -2.09362 -69.3273 63.7457 -23.3843 22.4747 63.7657 24.104 -8.06591 18.8454 114.392 -0.223466 -0.291541 -1.33504 1.85608 1.98173 -0.650624 -3.84685 0.323055 -1.48272 0.348375 -1.03736 -12.15 -0.502585 -3.48736 -0.51656 -1.84507 58.4354 2.97253 19.1294 2.43964 10.8512 71.0191 -10.6399 26.4202 -7.75247 18.992 -132.653 -4.79467 -42.028 -1.20838 -24.5096 -49.6663 2.70066 -18.3374 0.984339 2.89626 0.962653 -7.35695 -379.762 -10.5893 -114.925 -3.53445 -10.8919 -3.44139 -30.4745 -1918.31 -69.9329 -633.222 -24.0499 -57.7117 -22.8776 -207.106 2038.05 -182.266 734.594 -58.8368 -133.74 -61.6679 283.861 -569.988 -2570.43 -0.00115024 -0.00204323 -0.00170786 0.0186732 -0.00022303 -0.0185704 -0.0190103 -0.000505295 -0.00906836 -0.064533 -0.00373633 -0.0877406 0.217468 -0.0439449 -0.11054 -0.0298349 0.0755876 1.10764 0.0153848 1.90126 -0.063514 0.674159 1.4911 0.0481008 2.15153 -0.0365745 0.0156741 3.16437 0.351739 2.00404 0.291599 -0.235642 -0.00419471 -0.101148 -0.00346193 -0.533483 -0.00530425 -0.0496888 -2.82582 4.66914 -1.25762 1.55812 -2.37447 1.5595 -0.633335 -2.50906 -24.5134 -0.619549 -8.20057 -42.0767 -7.93384 -0.0535806 18.2544 27.0029 2.90175 9.71263 38.9248 9.25472 -1.1556 -2.59634 -14.7555 0.724401 -0.692904 2.35758 3.17202 2.39129 -2.35382 13.0695 0.525379 4.21783 0.500652 2.67514 -29.3908 -0.0602347 -9.52187 -0.328328 -5.62646 -89.5084 5.90309 -31.6777 4.80024 -16.9254 121.293 14.0301 38.5971 8.36635 24.8766 -163.418 0.816025 -54.3894 -0.773633 -32.2102 176.849 4.90839 57.8633 1.64048 4.78808 1.61036 18.4164 -934.997 -1.52419 -305.901 -0.42412 -7.257 -0.518848 -98.1521 2548.72 -106.347 888.356 -34.6508 -85.0333 -35.8903 321.063 3478.57 288.425 1128.61 103.935 174.671 95.6897 352.952 2127.12 3486.9 0.0282679 0.0167695 0.212959 -0.248595 0.184129 -0.174721 0.496061 0.184006 0.243452 0.324954 0.118271 0.705261 0.0474989 0.369243 0.374725 0.343121 -8.66787 0.0567554 -2.80653 -0.648253 -1.48026 -10.213 -2.74912 -3.99018 -2.52967 -1.54132 -12.0081 1.41761 -5.37432 1.37032 -3.31897 6.52887 1.6262 2.86459 0.561419 2.86878 0.635312 1.42332 22.2454 0.998851 10.2439 0.316547 7.88676 0.399922 5.31917 264.601 -0.481616 86.5919 0.179137 13.885 0.186973 27.7739 -314.684 -58.2086 -117.45 -24.1101 -53.4054 -22.098 -49.0956 76.3816 273.645 -0.40154 -0.155606 -2.56988 -0.697185 0.674514 2.09051 -6.7804 -0.199599 -2.19365 -0.0640696 -1.2748 -6.72317 -0.165838 -1.74496 0.0649717 -0.796364 108.726 -3.59777 36.1491 -1.55029 20.7426 -23.885 1.45204 -6.26317 1.59343 -3.72734 -48.7296 -1.70883 -16.5553 -0.841719 -9.30935 -85.8703 -1.70378 -28.0904 -0.588739 -0.592606 -0.576525 -8.99073 -217.863 -3.60255 -61.9443 -1.23802 1.35833 -1.18467 -13.362 -3449.98 72.5343 -1148.66 24.55 26.6292 24.0049 -381.53 -613.711 22.8785 -175.98 8.84302 25.3461 7.13818 -40.2078 -966.669 -3643.65 +21 0.0181298 0.0318021 0.0405433 -0.312265 -0.0872446 0.308994 0.321478 0.0855245 0.0929365 0.0939544 0.0512834 1.37366 -0.0448203 0.417265 -0.0382172 0.24128 -1.5218 -1.47802 -0.443891 -2.5152 -0.234223 -12.031 -2.92641 -3.98227 -2.02323 -2.26987 6.28981 -2.04304 2.06169 -2.0655 0.925217 4.27533 0.762351 1.30035 0.249643 0.837805 0.259922 0.348809 44.5004 -0.961073 13.9626 -0.362827 -0.81321 -0.384471 4.06429 42.841 27.8709 13.1129 10.1904 47.348 9.25667 3.60628 -347.649 -57.3923 -115.807 -18.8573 -40.2956 -19.7282 -38.7158 50.5401 257.925 0.494377 0.0413029 2.97289 1.65861 -0.502837 -2.65176 8.81328 -0.13904 2.82885 -0.0105051 1.74255 1.73573 0.177215 0.392953 -0.334369 0.415715 -119.149 -0.469097 -40.3266 1.07447 -23.0153 63.074 -5.46119 21.9035 -1.68749 12.6956 33.8118 2.28301 11.7282 1.0316 6.89968 117.836 -1.03024 38.4202 -0.574576 0.205816 -0.465394 12.3271 54.7071 3.74096 14.3486 1.39926 -7.00516 1.22678 2.17759 3581.47 21.3593 1206.79 6.32206 -11.109 5.4046 411.065 1798.94 -88.5698 618.829 -42.9934 -20.7731 -33.8741 220.153 1400.44 4029.06 -0.141544 -0.0857766 -1.24461 -1.07777 1.14932 1.4258 -2.56991 -0.209075 -0.887708 -0.192718 -0.503763 -3.70155 -0.482148 -1.28637 -0.612408 -0.774008 44.0999 -1.86992 14.623 -1.02941 10.0354 -41.4212 -4.36437 -13.6257 -7.42407 -8.0882 -82.9428 5.82425 -28.5841 1.74731 -17.3076 -34.9952 -1.95166 -11.9513 -0.583354 -1.79148 -0.643313 -4.17547 -119.801 -10.4159 -41.0744 -3.40457 -13.2354 -3.5248 -14.4505 -1171.93 26.3338 -389.589 13.406 14.0075 9.77362 -129.224 -1193.93 -88.0547 -394.916 -24.4773 -147.331 -27.6499 -129.605 -423.59 -1501.49 0.258285 0.295473 1.62888 -1.45555 -1.73223 0.0940883 4.3133 -0.0561073 1.48073 -0.128435 0.9469 12.6937 0.0860254 4.44651 -0.338272 2.87555 -70.6999 -2.26871 -23.6717 -1.87448 -13.973 -52.7876 2.9445 -17.8569 1.91616 -11.533 119.092 0.322419 39.3168 -1.04277 24.1211 54.0234 -0.458677 18.3751 -0.151497 -1.01623 -0.153485 6.35957 408.999 1.86514 141.008 0.638809 -7.09563 0.63528 50.0902 2301.49 51.0192 770.301 18.0024 43.1489 17.0789 258.926 -1435.81 49.8582 -484.96 16.1945 31.3988 16.6302 -166.054 601.453 2875.2 -0.034391 -0.0320411 -0.250401 0.521155 -0.140344 0.0724288 -0.585113 -0.0617379 -0.213972 -0.278426 -0.0885545 -1.38211 -0.0757645 -0.52922 -1.06276 -0.190291 10.4206 0.276598 3.65426 0.860519 2.14592 18.8147 3.00227 6.2569 1.84464 3.49348 9.9354 -0.942018 3.29122 -1.96141 2.23072 -7.46615 -0.526263 -2.65113 -0.173275 -2.37361 -0.185277 -0.994663 -44.7137 -1.63541 -16.3871 -0.561527 -22.9333 -0.596411 -6.47411 -325.247 -6.26123 -112.39 -2.3187 -18.5056 -2.18454 -40.0042 509.434 56.7503 169.702 20.1864 35.1218 19.9032 56.5065 -84.6838 -372.194 -0.500196 0.0195375 -2.8101 -1.81351 -0.265064 2.76042 -8.89312 -0.351863 -2.87182 -0.385803 -1.65826 0.842874 -0.215548 0.288072 -0.50425 0.401784 105.028 -5.30508 37.1212 -4.239 22.0006 -68.3154 -2.24258 -21.6371 -1.2904 -12.3362 18.9882 -1.2362 6.31326 -1.65448 5.28252 -118.585 -3.26287 -38.768 -1.09049 -3.56137 -1.08109 -12.4249 27.272 -4.64581 9.24828 -1.6235 -10.8702 -1.51686 3.03902 -2944.06 88.2794 -1022.85 30.7419 70.8788 30.4591 -369.387 -1930.1 -47.7982 -622.471 -15.8887 -32.1092 -15.124 -193.27 -1405.57 -4071.29 -0.697063 1.04073 -3.03908 -7.74789 -4.67353 7.1785 -12.2515 -1.32899 -3.89121 -1.21255 -1.96016 45.1084 -0.393861 15.5009 -0.447143 10.3506 116.151 -17.9859 38.6689 -12.4937 24.1564 -276.736 4.33162 -93.2324 2.39103 -58.2605 342.662 15.569 112.471 9.99951 68.2935 -161.498 -11.8075 -52.1925 -4.13082 -10.8596 -3.9611 -16.2838 1466.35 -8.39043 499.093 -2.859 -9.08247 -2.68125 173.31 -3329.41 336.869 -1110.83 119.506 233.519 113.217 -372.362 -7413.28 64.6549 -2490.59 19.7076 27.4248 18.5753 -843.397 -1892.3 -2270.33 -0.487131 0.0687919 -2.62107 -1.85276 -0.83922 2.8398 -8.35065 -0.368854 -2.89333 -0.351717 -1.74374 2.96048 -0.239498 0.381515 -0.382247 0.314524 106.413 -5.35605 36.3054 -3.87913 21.5211 -69.839 -4.95925 -23.4439 -4.1494 -13.8003 61.1031 1.02819 19.37 0.0486914 12.5128 -107.363 -3.21407 -36.816 -1.12706 -3.09771 -1.14295 -12.9142 95.5536 -5.13397 18.849 -1.92669 -8.20022 -1.86329 -2.32684 -3240.21 104.084 -1100.55 34.622 72.4601 35.5184 -379.567 -1974.42 -102.201 -661.96 -27.0738 -85.4738 -33.1329 -223.469 -1226.98 -3648.92 0.00676085 0.0209955 -0.10739 -0.199718 1.82084 -0.873837 0.117468 0.0639854 0.061221 0.110921 0.0530533 0.876899 -0.138649 0.378376 0.00328486 0.307818 4.57762 -1.77731 1.388 -2.30437 0.775566 -7.85147 2.79099 -2.40387 1.97038 -1.71532 -124.153 -0.183281 -40.5197 0.536556 -24.4746 1.53074 0.558032 0.703343 0.182294 0.96647 0.212702 0.360295 27.4685 -2.88465 10.9617 -0.828655 0.0783148 -0.890184 4.83735 -146.345 37.5096 -45.881 13.0308 48.6724 11.978 -13.3699 -231.498 52.3958 -73.5999 20.7796 36.8796 21.5552 -22.4061 17.7308 117.408 0.562085 -0.129993 2.98561 2.36991 0.431485 -3.00032 9.99079 -0.0150463 3.29096 -0.0588386 2.07491 -5.58494 0.0660942 -2.26738 -0.640533 -1.33275 -112.496 -0.825832 -36.9552 0.489631 -19.7805 90.2402 -4.88512 28.885 -0.827773 17.5599 -30.2639 -3.2374 -11.2967 -2.54547 -7.37235 133.186 -0.0774353 44.1225 -0.111635 -0.296256 -0.0170997 14.4666 -179.961 1.41379 -68.742 0.491953 -13.8539 0.491623 -28.8608 3179.09 18.3804 1052.73 4.65574 -3.49453 4.37428 344.552 2577.08 -82.2935 837.602 -35.4864 -7.01893 -29.4737 265.39 1578.21 4169.26 0.0502748 0.0857436 0.0917353 -0.88637 0.110663 0.810059 0.890417 0.0564781 0.333832 0.13746 0.184688 3.59444 -0.425175 1.29161 -0.37484 0.742342 -3.7755 -0.682078 -1.2883 -2.24255 -0.485929 -33.9884 -3.40632 -11.8633 -1.72804 -7.62226 -7.33432 11.3336 -3.05758 6.78837 -1.92633 11.8276 0.520104 4.28125 0.1954 1.24701 0.203202 1.66415 113.012 -8.8899 39.6641 -2.89725 -7.8155 -2.99859 14.5835 116.54 14.2804 39.5125 4.83717 46.4224 5.24947 13.6006 -977.48 -76.0956 -337.987 -27.9596 -41.4618 -27.0962 -120.785 139.653 673.071 0.206026 0.273995 1.1521 -1.8124 -0.929236 0.307393 3.54664 -0.268795 1.43397 -0.342501 1.0059 11.4187 0.427039 3.81672 0.168867 2.20929 -50.4283 -3.44394 -16.2118 -2.71767 -9.03228 -69.3478 8.71767 -25.3065 6.25193 -17.7793 62.2012 2.73135 17.623 1.22641 9.6668 45.7903 -2.23987 17.4827 -0.810371 -2.85369 -0.798613 7.35225 356.906 9.00812 119.245 3.02539 3.63912 2.97472 40.0536 1655.46 79.5813 539.967 26.5498 63.2047 26.2528 172.169 -1990.09 145.992 -707.894 50.412 105.375 51.126 -267.416 525.505 2385.91 -0.0138761 -0.0385227 0.0589347 0.103179 -0.692758 0.301204 -0.229334 -0.024422 -0.0852242 -0.103605 -0.0600558 -1.65424 -0.00222476 -0.588691 -0.470788 -0.403454 -2.60837 0.767349 -0.764705 1.31608 -0.461713 3.72507 -2.83532 1.16936 -0.724624 0.831147 48.6856 0.144639 15.9972 -0.316675 9.6672 -2.84269 -0.202045 -1.02046 -0.0650418 -0.85864 -0.072577 -0.38835 -53.2775 -0.0500835 -18.5614 -0.0176831 -10.1285 -0.0471992 -6.71935 86.5822 -16.9084 26.5533 -5.70045 -29.0175 -5.4149 7.30983 100.865 -50.705 32.3446 -16.4892 -12.6032 -17.0265 9.94082 -31.3213 -218.688 -0.70338 0.670621 -2.28103 -3.05829 -2.44808 2.33289 -12.6903 -0.690628 -4.06463 -0.581368 -2.50741 28.4456 -0.18233 9.7352 0.0209651 5.96551 86.602 -6.55825 29.8294 -4.90374 15.9466 -116.945 -14.4617 -37.3765 -8.77196 -23.9765 167.299 -0.438854 54.9019 0.67545 33.1807 -171.717 -6.39418 -55.9063 -2.18175 -5.50833 -2.1483 -17.5574 904.929 -3.62815 307.082 -1.34458 0.728881 -1.20351 105.948 -2465.96 118.969 -843.95 37.5103 87.1957 39.1564 -293.762 -3353.85 -295.953 -1091.27 -104.355 -181.898 -97.5179 -343.543 -2065.39 -3393.22 -0.0623698 -0.0384194 -0.468216 0.545642 -0.382016 0.360448 -1.0945 -0.22626 -0.441444 -0.456733 -0.149083 -1.61577 0.0138987 -0.535922 -0.897766 -0.0789589 19.0574 -0.183217 6.55821 0.901172 4.06644 22.4165 3.61349 8.93765 2.5895 4.99251 24.9135 -3.04257 9.56815 -3.78716 6.77786 -14.4052 -2.01105 -5.48064 -0.701804 -4.0462 -0.758553 -2.30165 -50.965 0.292169 -16.9498 0.110767 -18.8944 0.1179 -5.59389 -581.757 2.24808 -198.274 -0.199006 -19.8621 0.454408 -69.0847 690.702 78.0406 261.481 30.7113 56.3579 29.4378 108.817 -168.527 -608.363 -0.350115 -0.142778 -2.18696 -0.477763 -0.166817 2.09088 -5.91203 -0.155497 -2.12444 -0.189247 -1.23567 -6.16891 -0.24433 -2.62071 -0.599056 -1.42678 92.5254 -1.9722 30.8145 -1.03926 17.7129 -16.3678 -3.13854 -3.75743 -2.94479 -1.4383 12.0515 0.872471 2.4026 0.364149 1.35316 -74.8728 -1.32905 -26.2805 -0.469546 -1.64286 -0.484439 -9.63313 -199.902 -5.29659 -78.8642 -1.8507 -12.983 -1.93901 -34.4649 -2935.91 38.6794 -978.6 12.1424 16.7377 12.8779 -325.791 -420.561 -55.1287 -111.438 -16.7784 -51.7786 -18.1608 -18.8433 -842.867 -3198.87 +22 0.00695581 0.0173894 -0.0158253 -0.139807 0.615248 -0.271209 0.12334 0.0577225 0.0475372 0.0375956 0.04956 0.751119 0.0752542 0.25704 -0.0783813 0.244587 0.594006 -1.38673 0.195691 -1.21084 0.118061 -5.38651 1.04761 -1.88022 2.05229 -1.08286 -44.3557 -0.184033 -13.1994 -0.128297 -7.37548 1.6403 0.513337 0.604232 0.17109 0.335166 0.171846 0.240837 24.3329 1.62904 8.2585 0.492657 -1.68615 0.488375 2.85505 -16.7221 25.9741 -5.53928 8.42037 22.6685 8.67887 -1.92278 -155.649 19.7256 -53.7229 6.50865 38.9445 7.2639 -19.2366 19.3905 116.572 -0.446698 -0.0541518 -2.6047 -1.32608 -0.213905 2.5189 -7.9633 0.291229 -2.37513 -0.218432 -1.38496 -2.27569 0.179807 -0.548498 -0.470233 -0.0878255 104.392 3.94182 35.2212 0.973576 19.9672 -50.4286 3.6757 -17.5191 1.86799 -9.3056 14.3834 2.68984 4.26991 1.25255 2.73772 -106.472 2.40694 -33.1024 0.890679 -2.21757 0.910246 -9.50725 -71.7259 3.75549 -19.5121 1.46031 -9.90769 1.27249 -3.53803 -3137.91 -89.469 -1055.11 -27.9893 -28.6414 -28.4077 -358.047 -1438.28 57.6817 -494.895 31.5531 26.4731 23.831 -176.441 -1265.38 -3696.69 -0.0114541 -0.00995559 -0.083173 0.149494 -0.050303 0.0373006 -0.207964 -0.127037 -0.0802012 -0.0809453 -0.0174043 -0.429617 -0.0514591 -0.167726 0.279669 -0.0577376 2.94704 0.501489 0.941416 0.720111 0.469744 5.74538 1.92739 2.11427 1.77393 1.18444 3.6302 6.89678 1.45936 4.25662 0.92055 -2.8319 -1.1576 -1.04307 -0.383143 -0.73823 -0.393187 -0.415824 -13.9046 -1.1118 -5.16481 -0.323223 6.03182 -0.349208 -2.08266 -78.316 -9.33858 -25.4009 -3.26401 -13.0404 -3.1539 -8.0216 165.606 37.6178 59.0876 12.9946 34.7357 12.6706 22.2052 -34.278 -132.225 -0.188396 -0.218075 -1.12066 1.24159 -0.252288 0.6655 -3.14618 0.0762436 -1.02323 -0.0119033 -0.538403 -9.36864 0.0511796 -3.15952 -0.179503 -1.72604 48.6409 1.75183 15.7691 1.48231 8.89681 45.0281 -3.59584 16.812 -1.85884 10.9391 17.345 -0.643416 7.82592 -0.492268 5.0655 -39.4054 0.629469 -12.9285 0.200289 -0.140377 0.203108 -4.17577 -301.863 1.0866 -101.446 0.354405 -3.98168 0.318401 -34.4311 -1583.41 -39.2454 -518.744 -13.9089 -33.8678 -13.1992 -167.239 1224.75 -62.1886 442.324 -22.3639 -30.8515 -21.82 170.055 -438.707 -2104.85 -0.0338486 -0.0315338 -0.24637 0.512781 -0.13821 0.07146 -0.575886 -0.0223783 -0.219869 0.0566688 -0.103612 -1.36023 0.0469554 -0.612696 0.435153 -0.325841 10.2529 0.288094 3.30637 0.0301836 1.82146 18.5123 1.69053 6.18147 1.20101 3.50137 9.7843 5.58942 3.74972 3.6302 2.58125 -7.3484 -0.191422 -2.68819 -0.0636237 0.477044 -0.0689266 -1.05551 -44.0058 1.01141 -18.1088 0.338339 9.37359 0.394943 -8.32138 -320.012 -6.4923 -104.566 -1.92777 -1.21839 -1.88256 -33.5226 501.248 33.0311 167.429 12.2307 23.4742 11.8583 56.0611 -83.3483 -366.319 -0.51245 0.024489 -2.89873 -1.90096 -0.107255 2.79729 -9.11098 -0.203202 -2.74727 -0.178543 -1.67343 1.05649 0.0276294 0.888846 0.00602585 0.686051 108.34 -4.2376 38.9473 -3.13675 22.749 -71.6097 0.45584 -22.8789 1.80984 -13.5849 7.68337 1.38575 3.23332 0.907465 2.56774 -121.49 -1.94464 -37.9852 -0.550647 -1.72213 -0.622171 -10.9785 34.1837 0.600613 22.9764 0.2916 0.138552 0.197683 15.3948 -3036.92 67.9883 -1067.36 26.9484 50.0174 24.4232 -392.728 -2023.17 2.75893 -656.225 3.36865 25.908 1.93089 -206.433 -1440 -4155.78 0.38209 -0.536202 1.18845 3.84363 0.716822 -2.8087 6.71555 0.85812 2.26726 0.326045 1.53786 -23.2406 -0.222935 -7.91725 -0.602 -4.63558 -45.4217 9.01806 -12.772 3.58756 -8.85444 137.285 8.02454 49.1349 12.6289 30.9268 -52.5571 -8.40876 -16.1358 -6.31537 -10.5601 88.5235 7.61151 29.7893 2.67508 2.97696 2.66433 10.0665 -755.487 -4.90609 -255.644 -1.67592 -13.3594 -1.72428 -87.7607 1301.99 -169.659 389.494 -49.0442 -66.5117 -52.5607 100.547 3677.63 149.611 1287.05 57.7986 233.115 54.6027 470.471 1037.25 1359.16 -0.48575 0.0684244 -2.61267 -1.84492 -0.851501 2.8371 -8.32697 -0.332274 -2.63403 -0.222529 -1.65979 2.94466 -0.0375557 1.04736 0.172864 0.597559 106.072 -6.18151 37.5187 -3.98703 22.0264 -69.5438 -2.1533 -23.8003 -1.3176 -14.4024 61.9972 -1.1366 21.231 -0.705267 13.4989 -107.059 -2.90039 -34.5594 -0.977306 -1.99017 -0.990182 -10.8041 95.0431 -0.788754 33.1196 -0.313405 3.7443 -0.304229 11.7313 -3229.83 120.855 -1124.01 41.2907 74.6705 41.026 -404.789 -1966.07 -49.2798 -667.747 -11.415 -32.0713 -15.906 -231.169 -1223.51 -3639.12 0.00369213 0.0105951 -0.0496323 -0.100513 0.858623 -0.400918 0.0641499 0.0739924 0.0172942 0.0572952 0.0146192 0.442517 -0.048247 0.102529 -0.145757 0.0541963 2.11563 -1.02395 0.781784 -0.789166 0.458036 -3.95145 1.35113 -1.47671 2.81151 -0.950513 -58.5446 -1.95503 -17.8028 -1.51359 -10.4225 0.835943 0.643983 0.243894 0.241974 0.499308 0.227224 0.0581394 13.8616 -1.00211 3.68535 -0.233514 -3.03895 -0.240068 0.616888 -67.6358 21.6524 -24.1948 6.39113 16.6159 7.02195 -9.15367 -116.507 25.3177 -42.2874 13.6398 54.3326 12.237 -16.3692 9.68287 61.3728 0.503574 -0.102343 2.61464 1.98172 0.997603 -2.8454 8.9508 -0.186444 3.11573 0.209709 1.84855 -4.39702 -0.0974929 -1.36009 0.447043 -0.950036 -98.5181 -2.68857 -31.1076 -0.207817 -16.7656 75.4589 -1.51571 23.4492 0.847647 13.9593 -69.9707 2.0135 -23.16 1.47451 -14.7915 119.322 -1.60655 41.0168 -0.607804 2.0668 -0.575896 14.5014 -141.683 -2.09905 -44.9905 -0.739785 9.52912 -0.685577 -13.2774 2784.08 53.1232 898.266 16.3735 8.93323 16.0492 277.986 2154.96 -19.8992 686.991 -12.5609 23.4472 -7.78041 208.582 1413.93 3783.17 -0.0149286 -0.02584 -0.0295761 0.25911 0.0190556 -0.248706 -0.264402 -0.132485 -0.0741002 -0.106368 -0.0347893 -1.08323 0.144136 -0.21747 0.173896 -0.102713 1.21725 1.3332 0.24477 1.60428 -3.59333e-05 9.93575 1.81406 3.99463 0.041621 2.63261 -1.26293 9.19626 -1.45618 5.77093 -0.945831 -3.51211 -1.17915 -1.04964 -0.455392 -0.950775 -0.417516 -0.271066 -34.0575 3.01453 -8.35284 0.897705 3.63249 0.812508 -0.734375 -37.5733 -27.5137 -9.22872 -8.9186 -33.1019 -9.67106 -0.857413 285.744 37.9339 108.901 18.9356 3.23322 16.1056 46.5614 -41.4687 -201.109 0.191265 0.255353 1.04384 -1.73266 -0.365212 0.0442275 3.29254 -0.268294 1.28821 -0.202005 0.792724 10.6418 0.271443 3.79371 0.245387 2.31934 -45.6895 -3.52498 -13.583 -2.8231 -6.70816 -66.2968 9.50101 -24.0889 6.07522 -16.1039 24.4466 2.83615 5.3052 2.22804 2.6022 42.5096 -2.24084 15.8598 -0.761013 -1.65116 -0.824804 6.48196 332.623 5.75844 116.063 1.73625 5.22541 1.96566 42.171 1499.89 80.9594 465.035 26.3119 65.1616 26.7051 131.474 -1902.53 161.894 -674.757 54.1162 102.621 54.9198 -252.938 487.855 2218.02 -0.0353275 -0.0628974 -0.0457647 0.561673 -0.0509682 -0.556836 -0.583867 -0.0290813 -0.191586 0.00797847 -0.106455 -2.70094 -0.0486316 -0.885326 0.149389 -0.484207 2.02548 0.764402 0.54591 0.278008 0.214363 20.2781 0.659719 6.89825 -0.527486 4.21732 3.58194 9.32929 1.00483 3.7034 0.657094 -7.23729 -0.240905 -2.38821 -0.0831167 0.0595953 -0.0841978 -0.779025 -86.988 -1.04795 -28.6773 -0.350612 3.17456 -0.363219 -9.34148 -67.2339 -16.972 -19.5593 -5.38826 -6.23485 -5.68798 -4.65464 549.077 14.5056 185.689 4.61792 -6.92336 4.6898 63.6474 -79.7417 -453.606 0.717675 -0.685681 2.33289 3.13519 2.41041 -2.347 12.9482 0.720542 4.36645 0.45474 2.62708 -29.0844 -0.392012 -9.8424 -0.352017 -5.82442 -88.5711 6.33924 -28.8921 4.7543 -15.6121 119.885 11.6248 36.7999 6.89961 23.6815 -164.725 -0.0922346 -54.6317 -1.29668 -33.2061 175.207 6.66736 59.02 2.37952 4.37139 2.32384 20.0212 -925.25 -8.55808 -311.615 -2.93011 -7.75635 -2.82245 -105.922 2522.03 -114.686 832.472 -34.8978 -84.2249 -35.9694 271.618 3438.18 242.201 1089.71 84.2966 146.457 77.7902 322.434 2107.37 3457.25 0.315124 0.127721 2.55928 2.48934 -1.99607 -3.02813 5.52997 0.61821 1.95761 0.191525 1.15616 5.37144 0.054264 2.00753 0.012348 1.27703 -104.168 5.3857 -33.2607 1.58151 -20.9193 102.269 -7.54674 36.343 -0.96466 20.6313 130.175 3.94434 45.6411 2.34033 27.6104 72.7824 5.55459 25.2974 2.0276 1.87599 1.93876 9.14268 169.427 1.14138 61.0982 0.399905 0.313078 0.270909 23.5032 3179.9 -101.512 1031.13 -34.2386 -23.8648 -33.1095 324.213 3151.14 -137.62 1101.88 -55.7634 -5.37237 -48.7392 401.938 851.485 2858.78 0.372656 0.150304 2.3449 0.557671 -0.158404 -2.08228 6.29265 0.183122 2.21842 0.0664449 1.35789 6.49408 0.0781213 2.57148 -0.169919 1.73572 -99.2077 3.47086 -32.3513 1.5511 -18.3682 19.1054 -2.26508 4.884 -1.81997 3.00757 11.4437 -1.14964 5.28364 -0.803299 3.16819 79.6932 1.56333 27.6111 0.552093 0.608944 0.55603 9.93031 210.439 1.70692 78.9735 0.597513 -3.62706 0.652271 32.4469 3147.95 -70.1624 1034.71 -23.1799 -27.1861 -22.9381 334.689 490.902 -37.2048 138.609 -13.6154 -29.6167 -11.836 30.4531 897.132 3399.69 +23 -0.193582 -0.278439 -1.04852 2.08572 1.94969 -1.08145 -3.43259 0.245008 -1.0454 0.204082 -0.65927 -12.0269 0.334345 -3.45605 0.360007 -1.97795 39.3563 2.75034 12.7729 2.51764 7.20427 80.359 -6.22702 29.0541 -4.89155 18.0289 -140.561 3.25634 -45.6556 2.1024 -25.7874 -45.6499 2.12856 -14.355 0.682207 1.75807 0.680923 -4.18837 -389.617 7.16035 -117.988 2.49435 7.66854 2.42643 -31.2965 -1107.94 -55.0324 -363.391 -20.2498 -50.964 -19.7666 -117.421 2322.07 -113.16 820.81 -36.4382 -85.4147 -37.7331 305.534 -539.642 -2546.45 0.0768747 0.130603 0.151061 -1.37299 0.130838 1.22736 1.37045 0.114484 0.493624 0.186376 0.290267 5.48852 -0.21819 2.02129 0.374455 1.28029 -6.05431 -0.846525 -2.01632 -0.934878 -0.96355 -52.2122 -3.7157 -17.0662 -1.7168 -10.3306 -8.79785 10.7881 -2.91866 8.17014 -1.51914 18.3233 1.05297 6.45331 0.386437 1.70783 0.415761 2.36517 172.989 -4.53 61.7345 -1.37921 7.93342 -1.47602 23.2422 181.985 17.5714 60.6636 4.80047 19.2638 4.95628 20.1989 -1489.15 -83.2909 -492.006 -30.8759 -42.0083 -27.7038 -160.917 217.766 1041.14 0.465062 0.0316135 2.73012 1.50867 0.0864557 -2.6564 8.44383 0.068949 2.98006 -0.0436955 1.95273 1.36423 0.102348 0.69161 0.104098 0.691365 -96.7353 1.67322 -30.6015 0.958633 -16.2889 57.9814 -6.3013 18.4347 -2.1824 10.9074 -6.23922 1.44098 -2.62385 0.952252 -1.97265 114.982 0.802184 39.8428 0.158372 -0.258819 0.267357 14.2944 44.1533 2.21303 19.8314 0.639859 2.25408 0.796479 10.0072 2570.69 -14.7397 828.458 -9.24759 -7.70497 -6.9005 257.694 1671.26 -115.223 540.533 -40.3349 -35.4004 -39.7712 168.316 1391.77 4043.49 -0.0770569 -0.0667237 -0.58206 1.05657 -0.36674 0.216108 -1.28683 -0.0619809 -0.367615 -0.0270699 -0.165178 -2.8665 0.052879 -0.624432 0.202047 -0.233785 25.2637 0.517431 8.73295 1.49228 5.23679 38.3179 2.828 13.7459 1.83099 7.69638 25.2137 0.492912 9.33337 0.76215 6.57301 -16.1174 -0.520461 -4.86292 -0.173612 -0.242794 -0.161799 -1.28271 -92.3601 1.13196 -23.6868 0.410497 4.30153 0.48884 -3.10961 -822.409 -11.8666 -281.207 -4.30229 -33.2677 -3.86026 -98.4282 1042.24 53.8467 366.24 19.1883 35.6315 18.3115 135.139 -179.438 -793.607 -0.728858 0.535732 -2.94395 -3.44401 -1.49039 2.91498 -12.4005 -0.273825 -4.12238 -0.322058 -2.61596 23.1091 -0.120493 8.21383 0.18627 5.22448 122.515 -6.21092 41.2226 -6.18633 23.4226 -124.335 -16.9525 -44.1188 -11.5278 -27.539 105.51 7.07789 33.0592 4.02137 21.7669 -158.232 -2.35209 -52.6781 -0.80701 -2.84788 -0.799489 -17.5145 747.62 -2.57642 260.303 -0.871852 4.21617 -0.873698 94.195 -3823.91 123.289 -1285.15 37.7724 121.67 38.3829 -435.012 -3366.55 -322.902 -1171.47 -124.198 -220.143 -116.959 -423.101 -1794.73 -4096.03 0.560251 -0.0553856 3.7437 4.85501 -1.37184 -4.91596 9.96085 0.939143 3.10947 0.354432 1.83225 -2.3894 0.504554 -0.714731 0.217851 -0.413248 -139.921 13.6881 -46.1251 5.99483 -29.0351 182.89 1.39465 60.3155 0.427633 35.7101 98.2735 1.27532 32.4167 1.09028 19.1491 132.822 8.49978 42.4702 2.78198 3.2983 2.74026 12.9777 -77.3114 10.8731 -24.0191 3.52189 4.67979 3.54746 -6.84828 3922.18 -241.33 1300.46 -68.9191 -100.921 -79.3758 428.408 5167.14 41.1503 1711.46 18.9115 28.948 11.5675 562.289 1574.32 4445.88 0.487026 -0.0687638 2.62043 1.85216 0.840156 -2.8396 8.55989 0.0314621 3.06386 0.0283092 2.07012 -2.98043 0.0974329 -0.548031 0.0779111 0.0112971 -100.151 1.221 -31.9096 1.30345 -16.6743 66.1548 -5.06062 23.0786 -3.21078 14.3453 -61.6 -2.24485 -20.5077 -1.57338 -12.5479 112.835 0.366245 39.499 0.100963 0.391167 0.104503 14.41 -96.8854 2.10193 -22.6574 0.704263 1.64829 0.790815 -1.07333 2870.76 -17.4397 930.431 -10.1373 -20.399 -7.11673 292.969 1772.17 -87.3401 609.512 -29.4792 -53.6889 -29.3657 215.555 1322.12 3790.01 0.364455 0.740806 3.942 3.70335 -1.90341 -5.08487 6.24767 0.917549 2.07072 0.210086 1.21665 31.8808 0.725101 11.0466 0.195834 7.21131 -160.042 5.29477 -53.6343 0.142613 -33.4545 139.596 -43.8735 50.6994 -21.7983 28.982 138.586 -0.229149 54.712 -0.655871 36.8307 80.3256 7.90385 26.739 2.88345 1.86284 2.67397 8.92035 1029 15.812 352.274 5.57168 4.48113 5.22276 123.584 4873.18 -100.5 1635.54 -38.5507 6.5569 -38.2125 554.641 3946.52 -809.442 1395.5 -296.794 -396.311 -276.519 519.322 917.988 5234.89 -0.176586 -0.2524 -0.883714 1.89488 0.291687 -0.27291 -3.06814 0.20168 -0.996747 0.0859779 -0.474322 -10.5417 -0.00053771 -3.2388 0.212238 -1.73031 37.6692 2.36611 12.9139 1.67077 7.41686 74.4929 -6.8572 25.8002 -4.23874 16.2427 -19.8885 2.33215 -5.12928 2.4518 -1.97212 -39.9812 1.69548 -13.1383 0.533957 0.672195 0.564287 -4.27924 -330.215 -0.140656 -104.423 0.349125 4.31535 0.0377489 -31.2018 -1204.27 -53.4755 -409.353 -17.2914 -39.2355 -17.5777 -141.689 2196.4 -111.399 757.127 -50.0397 -65.7573 -39.7092 270.239 -463.109 -2133.61 0.00827087 0.0251141 -0.126224 -0.241349 2.16275 -1.03481 0.147011 0.00555436 0.0652954 0.0748781 0.0443222 1.07899 -0.00489105 0.46957 0.36149 0.346789 4.75606 -0.18863 1.61596 -0.903393 1.08012 -9.18996 1.98927 -2.8723 0.762903 -1.90919 -151.693 1.68783 -50.5825 2.27936 -30.6693 1.95979 0.0501913 0.799176 0.00728199 0.668797 0.00990728 0.359569 34.7678 -0.103905 13.9578 -0.032294 7.7836 -0.00161519 6.19771 -134.404 3.43442 -45.5164 1.80794 16.7774 1.92494 -15.4936 -262.447 36.7822 -83.9808 11.9816 13.6345 12.3237 -25.7916 23.2228 153.062 0.228192 0.266076 1.38101 -1.4107 -0.69841 -0.262052 4.04152 -0.0155175 1.45902 -0.0708297 0.993424 11.1541 0.211635 4.32519 0.129116 3.01112 -56.8376 -0.57965 -18.2563 -0.832246 -9.85742 -54.094 2.5199 -16.8595 2.1726 -10.567 46.2878 9.89606 17.8564 4.90687 11.9526 53.6845 -0.0468122 18.9344 -0.0410235 -0.492275 -0.0308524 6.95662 350.692 4.50408 129.731 1.52699 2.83449 1.63702 52.0104 1754.43 15.6079 571.412 5.1715 21.2614 4.13626 181.108 -1555.7 31.1456 -499.166 9.36891 28.3965 12.2957 -151.448 633.872 2650.3 -0.012807 -0.0325089 0.0484875 0.299022 -1.72001 0.82008 -0.220467 -0.0884606 -0.0578629 -0.112456 -0.01895 -1.35481 0.127112 -0.310451 0.0443787 -0.11801 -2.12233 1.86631 -0.392322 2.06529 -0.204511 11.4415 -2.64438 3.85609 -1.83351 2.88042 115.134 0.000277104 38.4722 -0.164973 23.2911 -2.84642 -0.765986 -0.817563 -0.281012 -0.973804 -0.277861 -0.181947 -42.3462 2.63567 -11.181 0.829709 0.910462 0.811354 -1.73749 69.6716 -40.6676 16.3791 -14.2298 -45.0427 -12.7729 0.809578 328.338 -47.1609 110.688 -18.6952 -32.7294 -18.1638 37.8046 -32.6665 -196.098 -0.596124 0.210089 -2.99337 -2.64313 -0.713693 3.05513 -9.8523 -0.159428 -3.37169 -0.254058 -2.10022 9.02167 -0.0760142 3.00383 0.0449289 1.99583 132.483 -5.50779 43.8077 -5.4398 25.3244 -95.4252 -11.6812 -32.4282 -6.77262 -20.4183 50.1569 0.555912 16.155 -0.555415 11.231 -122.124 -1.32737 -41.4465 -0.455074 -2.20635 -0.478757 -14.3178 290.557 -1.61948 96.79 -0.503566 1.07479 -0.518991 32.1811 -4397.63 118.201 -1458.6 36.928 114.969 37.0316 -481.217 -2583.86 -223.082 -873.209 -83.953 -134.485 -76.5258 -298.376 -1345.58 -3925.89 0.044587 0.0769461 0.0878667 -0.774563 -0.0318425 0.733056 0.804432 0.158162 0.254338 0.220826 0.139502 3.26381 0.030379 1.16978 0.357446 0.725923 -3.33597 -1.3661 -0.907346 -1.06346 -0.159794 -29.6182 -1.9016 -9.13556 -0.530086 -5.44661 2.17608 2.52115 0.557461 5.9647 0.338968 10.8851 1.43717 3.51395 0.470886 2.00878 0.498349 1.07978 103.83 0.671686 36.3535 0.281427 7.61347 0.309521 13.2599 94.9905 26.1457 27.9213 8.17638 20.4147 8.6422 6.9247 -849.419 -41.2845 -270.059 -13.3465 -13.7274 -12.9253 -80.9177 130.925 627.429 0.314523 0.250607 2.01509 -0.455474 -0.824145 -1.08355 5.51943 -0.158415 2.04676 -0.0224038 1.28214 10.5396 -0.0265258 4.49191 0.0606031 3.17996 -82.0183 -1.95132 -26.2684 -1.23142 -15.0882 -18.7122 -2.67791 -5.7665 -2.56364 -3.7988 53.7472 -1.91073 20.5925 -1.01541 14.6468 72.6436 -1.25998 26.0642 -0.525978 -0.00145842 -0.459415 9.93941 332.441 -0.55718 131.509 -0.192968 1.37919 -0.175996 57.6421 2503.74 46.0836 813.503 12.3137 31.6121 14.9764 256.734 -576.562 -58.1921 -183.47 -19.9655 -55.3035 -18.4813 -53.8037 849.861 3252.01 -0.035318 -0.0317546 -0.257921 0.493528 -0.147922 0.0951507 -0.596378 0.0534425 -0.179923 0.00501488 -0.0468185 -1.372 0.194414 -0.313249 0.222416 0.0217451 10.9121 -0.056224 3.58388 0.935431 2.00549 16.9079 1.3095 5.88459 0.92413 3.47355 10.6865 2.5931 4.03254 1.99178 2.85489 -7.55282 0.449581 -2.36078 0.166171 0.0377961 0.159358 -0.674799 -44.4593 4.19589 -11.7154 1.47895 4.79566 1.4739 -1.76463 -346.25 0.830795 -114.349 0.293226 -20.4068 0.120628 -37.4154 434.438 23.843 149.429 8.35149 17.2095 7.38367 52.7072 -85.0245 -376.13 +24 -0.174849 -0.257693 -0.835472 2.00033 0.426241 -0.509604 -3.10042 0.191895 -1.08935 0.145419 -0.660631 -11.1308 0.234888 -3.79593 0.100656 -2.18912 31.3597 2.39744 11.2984 1.68853 6.20771 77.0691 -2.22407 28.1709 -2.10842 17.473 -30.7294 -0.486986 -6.00564 0.639033 -1.70612 -41.2325 1.66189 -14.2525 0.517508 1.24293 0.535954 -5.09101 -360.587 5.01687 -122.099 1.62037 2.07529 1.64815 -42.0312 -882.82 -47.7155 -310.59 -17.6968 -34.649 -16.7104 -114.663 2227 -36.3252 793.105 -12.4455 -32.1612 -12.7703 298.542 -487.423 -2321.08 -0.0206245 -0.0362663 -0.04619 0.345293 0.129413 -0.349102 -0.367674 -0.229491 -0.166493 -0.149715 -0.100498 -1.52407 -0.0575384 -0.437256 -0.074301 -0.307585 1.85122 2.22695 0.733113 1.5091 0.376879 13.1309 3.89669 5.03653 1.30902 2.48094 -8.70198 6.04123 -3.54251 4.30789 -2.03468 -4.9159 -2.0543 -2.03494 -0.743304 -1.34698 -0.727066 -0.930805 -48.0359 -1.22418 -14.5367 -0.527752 -1.57936 -0.442666 -3.91123 -55.6456 -44.8122 -20.8853 -15.0941 -30.4031 -14.6107 -8.55425 374.507 77.271 137.891 33.6817 27.245 28.7966 55.1256 -58.424 -283.42 -0.437299 -0.0347994 -2.53863 -1.35004 -0.431269 2.60788 -7.93976 0.177975 -2.65552 0.219092 -1.64231 -1.50171 0.15803 -0.370088 0.265331 -0.0481759 89.9504 1.96467 28.4289 1.12977 14.9384 -51.8848 3.28829 -17.6645 2.13979 -10.1449 31.1233 -1.27503 10.0383 -0.575312 5.92427 -108.118 1.44995 -36.1332 0.48121 1.85933 0.521144 -12.1085 -48.603 3.40458 -13.3887 1.10597 5.71617 1.17812 -2.56005 -2390.39 -48.6649 -769.886 -10.5658 -28.6431 -13.7158 -239.121 -1495.53 57.9412 -506.146 17.8264 35.2688 18.9683 -173.112 -1308.68 -3820.15 -0.170609 -0.113369 -1.48194 -1.1077 1.61223 1.51724 -2.84914 -0.149105 -0.982953 0.165697 -0.675112 -4.87043 -0.287302 -1.82225 0.477015 -1.3773 64.3221 -0.719288 21.1841 1.21368 12.8275 -40.1724 5.59072 -15.7091 4.3623 -9.57656 -110.842 9.96431 -38.0977 8.81638 -23.0264 -35.685 -1.2515 -12.1782 -0.371736 1.34644 -0.404869 -4.24935 -156.928 -6.17799 -56.5986 -1.99917 10.181 -2.14846 -21.7455 -2093.88 13.9873 -693.169 6.04415 -28.5855 4.95809 -227.561 -1092.68 98.6873 -407.501 40.6073 76.5551 34.1065 -165.152 -397.288 -1654.18 0.583046 -0.405232 2.27496 2.55052 2.15792 -2.6335 9.91968 0.166554 3.48204 0.259893 2.22882 -17.4799 -0.0370132 -5.75905 0.132378 -3.59295 -94.6741 6.08724 -30.9285 4.61103 -17.2722 92.0785 12.8692 32.5436 8.78135 20.6221 -152.766 -3.13156 -48.8803 -2.22535 -29.9414 126.577 1.43501 43.7079 0.495882 2.2974 0.508218 15.6018 -565.506 -0.815193 -187.105 -0.258202 2.70478 -0.243989 -61.3026 2954.95 -122.067 973.826 -37.5894 -90.4947 -38.6078 317.386 2493.15 244.812 865.221 95.4385 167.439 89.4204 311.162 1435.68 3349.4 -0.0360896 -0.0020797 -0.24611 0.0827894 -0.295451 0.297885 -0.641647 -0.154242 -0.279363 0.150563 -0.212822 -0.0897208 -0.247725 -0.0865255 0.766864 -0.267236 9.19837 -0.835126 2.22587 -0.730479 1.36725 3.11871 -1.51342 1.02908 -0.162727 0.00335399 21.1651 0.0656529 6.31759 1.11252 3.24931 -8.556 -1.38089 -3.43861 -0.548582 1.32895 -0.494164 -1.52868 -2.903 -5.34398 -2.18941 -1.87118 16.541 -1.77345 -1.52874 -257.843 14.6554 -70.4229 3.39387 12.9206 5.02771 -13.3675 88.1121 -28.2517 29.1949 -10.8177 -2.70872 -9.2371 9.78793 -101.413 -305.643 0.487131 -0.0687919 2.62107 1.85276 0.83922 -2.8398 8.56174 -0.220297 2.88051 -0.0546816 1.7372 -2.98165 -0.189337 -1.62091 -0.0405357 -1.34967 -100.175 -1.75482 -31.346 -0.172484 -16.4823 66.1761 -2.078 22.2634 -1.85076 13.7041 -61.5313 -2.73556 -20.8723 -1.32472 -13.947 112.86 -1.84618 37.8905 -0.629565 -0.338119 -0.647115 12.7823 -96.925 -4.11281 -45.9126 -1.38712 -0.918643 -1.34089 -24.5832 2871.46 39.4284 919.739 10.7551 7.8066 12.436 281.946 1772.74 -34.073 595.018 -11.7481 -29.3994 -11.78 200.927 1322.4 3790.78 0.449145 -1.4685 0.602611 9.27431 10.8237 -7.45238 7.69948 0.164432 3.02743 0.284252 2.07337 -63.1972 0.0915981 -20.6721 -0.250606 -12.2774 -24.4655 8.99015 -5.89699 7.66527 -2.34629 349.592 26.0904 117.013 9.10599 73.554 -788.07 -0.546875 -255.985 -3.0845 -154.637 98.9913 1.45783 37.0284 0.288543 2.51297 0.487014 14.9834 -2039.78 1.55557 -671.94 0.602781 -5.9222 0.505939 -218.735 744.959 -181.429 203.293 -66.7315 -154.157 -57.9129 35.8077 9883.3 535.447 3307.16 177.401 208.008 182.287 1111.7 1131.31 -1077.95 -0.199617 -0.280603 -1.09146 2.02239 1.63039 -0.839184 -3.46829 0.20143 -1.21111 0.141745 -0.760451 -11.7197 0.12354 -4.49296 0.314083 -2.99551 46.5245 1.18153 16.1413 0.221161 9.77777 79.506 2.82157 24.85 1.99462 15.56 -111.167 3.91228 -36.7788 2.8448 -21.8198 -45.1955 1.68593 -15.5848 0.565041 1.14692 0.586439 -5.5048 -367.114 2.43601 -134.724 1.0458 6.42914 0.929251 -53.0719 -1487.37 -28.9446 -509.668 -10.6256 -9.19246 -9.34069 -179.186 2344.2 80.4252 755.272 13.4957 57.95 22.3734 232.5 -523.508 -2397.01 -0.000246733 -0.000658091 0.00279953 0.00629084 -0.0498741 0.022644 -0.00438556 -0.0508922 0.00566771 -0.120581 0.00360786 -0.0282738 -0.0378689 0.0181908 -0.422741 0.0134401 -0.105485 1.13698 -0.248257 1.70434 -0.259375 0.239539 -2.27309 0.0837219 -1.04867 -0.00158286 3.49811 -2.73621 -0.880991 -3.12117 -1.56094 -0.0584634 -0.452317 0.0438409 -0.157415 -1.07174 -0.146255 0.0554563 -0.911055 -0.813518 0.289342 -0.29056 -9.08167 -0.224087 0.486838 2.98096 -21.4177 5.01138 -7.3583 -32.104 -7.15202 4.42693 6.84076 -43.2483 2.35756 -14.8028 -19.9421 -14.7945 0.829334 -0.692773 -4.25694 -0.263957 -0.2974 -1.72685 1.42859 2.26545 -0.156841 -4.67495 0.115004 -1.61552 0.25628 -1.08977 -12.4672 -0.239354 -4.602 0.28748 -2.96206 71.0712 0.996333 23.3227 0.911977 13.2889 54.7801 -2.42009 16.798 -1.56959 11.2988 -150.145 -12.0789 -50.9989 -5.16725 -30.9929 -62.0986 0.913619 -21.2629 0.270285 2.11338 0.356246 -7.43312 -391.978 -5.09311 -140.133 -1.52691 5.88244 -1.5559 -53.241 -2193.78 -25.104 -724.685 -6.80299 -23.9377 -6.77977 -237.052 1575.43 -29.0143 500.217 -6.38682 -16.6669 -9.47784 148.289 -733.22 -3031.57 -0.0165547 -0.0310386 -0.0144997 0.244455 -0.0234165 -0.258379 -0.284981 -0.125193 -0.0725574 -0.16586 -0.0172484 -1.29353 0.139429 -0.425684 -0.00423103 -0.318968 0.63466 1.3767 0.0776363 1.42952 -0.382693 9.35356 2.00084 2.88636 0.516572 2.0415 1.56745 -3.90497 1.26797 -3.74092 0.951821 -3.67935 -1.08349 -1.03754 -0.38642 -1.43517 -0.385756 -0.214347 -40.431 2.89293 -13.369 0.901331 -0.101797 0.861596 -4.3816 -20.8346 -30.1825 -4.02951 -9.11421 -31.3323 -9.27079 0.699595 268.421 41.0831 85.3987 13.7858 11.8026 12.8283 25.5826 -42.2255 -219.57 0.456638 -0.145793 2.21871 1.82538 1.64543 -2.73977 7.54697 0.0684576 2.6643 0.199183 1.76681 -6.26065 -0.0356505 -1.77725 0.0990909 -0.781954 -98.1971 4.58429 -32.5784 3.99289 -18.7737 65.902 9.76652 23.3179 5.21409 15.2666 -115.637 -0.0852456 -37.2569 -1.17353 -22.977 93.5481 0.573305 32.4223 0.200995 1.72787 0.227834 11.6327 -201.634 -0.774216 -60.5705 -0.241728 2.05116 -0.254258 -15.7769 3259.56 -98.7179 1083.51 -31.0534 -84.3498 -31.1469 359.098 1784.45 184.74 619.703 68.9686 102.568 62.8702 222.447 1030.73 3051.67 0.00686698 0.0182538 -0.0236794 -0.0721975 0.374067 -0.160351 0.123893 0.0411976 0.041269 0.0957546 0.0235547 0.774269 -0.287521 0.233706 -0.0862547 0.100154 0.899016 -0.985528 0.262281 -1.71842 0.143134 -2.76073 3.42903 -0.886973 2.37959 -0.54871 -25.5634 0.0186357 -8.21972 -0.0739443 -4.70751 1.67644 0.373242 0.560117 0.148262 0.866371 0.138169 0.183332 24.6315 -6.09136 7.69519 -2.11058 -1.82159 -2.08091 2.21913 -25.5992 18.651 -7.86167 6.14583 32.5598 5.90803 -2.14265 -79.1749 65.1013 -25.85 22.4002 45.1612 22.7786 -8.18551 20.1641 118.734 0.228478 0.180833 1.44049 -0.459902 0.514361 -1.39213 4.00946 -0.317593 1.47355 -0.252998 0.844334 7.60517 -0.0214787 2.35161 -0.0567076 1.27363 -58.6308 -2.34964 -19.4823 -1.07108 -11.5342 -18.8941 4.74574 -8.96866 2.33238 -5.71263 -33.5444 -1.58336 -10.3926 -1.77453 -5.71034 52.7702 -2.69222 18.8173 -0.905889 -2.07814 -0.872722 7.13381 239.883 -0.451218 76.1863 -0.14139 -1.11681 -0.14886 23.1072 1789.8 52.3728 595.867 16.7069 26.4809 17.3684 198.157 -582.167 94.2694 -249.879 30.6916 45.2422 30.4972 -122.35 617.362 2358.41 0.00683388 0.00613814 0.0494215 -0.0946428 0.0290418 -0.0193544 0.115397 0.0630581 0.0461084 0.215983 0.00663008 0.265207 -0.0575681 0.126986 0.579928 -0.0160685 -2.09092 -0.506566 -0.732922 -1.58002 -0.401851 -3.24239 -3.31945 -0.6951 -1.23993 -0.432334 -2.0981 -1.40313 -0.827451 -0.383382 -0.667567 1.46144 0.532715 0.552156 0.175093 1.82442 0.183804 0.22608 8.59395 -1.24287 3.69979 -0.357742 12.5301 -0.37145 1.78348 66.3466 10.7846 22.8882 3.66796 33.5422 3.34623 8.1384 -83.3113 -57.1316 -21.2321 -19.3336 -21.504 -19.0968 -2.95791 16.4519 72.7603 +25 0.167898 0.24794 0.78785 -1.94584 -0.121017 0.340489 2.97716 -0.178054 1.02484 -0.121619 0.6746 10.7095 -0.202529 3.69451 0.0803235 2.40028 -29.5722 -2.42099 -10.1652 -1.4626 -5.46318 -74.9698 4.09005 -25.7859 3.692 -15.5613 8.72464 -0.227404 -0.83682 0.186609 -2.18976 39.5932 -1.54074 13.4978 -0.479659 -1.03377 -0.497243 4.70598 346.941 -4.32013 118.39 -1.41579 1.8296 -1.40774 41.3345 832.5 48.0023 283.705 17.9014 30.2401 16.7827 98.2835 -2166.34 72.4492 -740.339 25.0871 62.8978 24.5122 -259.855 468.043 2230.47 -0.00197506 -0.00487042 0.00176911 0.0642937 -0.260956 0.115452 -0.0352096 -0.000458491 -0.0166559 0.0215574 -0.00213316 -0.204676 0.490459 -0.00876244 0.493587 0.060625 -0.0709033 -0.616154 -0.0179587 -0.360173 -0.212938 2.44497 -1.15601 1.00418 -0.152971 0.731961 17.5473 -0.423984 4.98157 -0.213603 2.42245 -0.470761 -0.00492212 -0.201219 -0.0282824 0.190956 -0.0348417 -0.0998884 -6.45103 10.3036 -0.902464 3.50234 10.3689 3.41008 0.521113 2.13127 12.3544 0.597125 4.41517 7.22379 4.61367 0.151709 69.7335 -21.3886 26.9375 -10.6752 -2.47006 -9.77463 11.5666 -5.59485 -31.8071 0.413399 0.0347292 2.3855 1.23457 0.678532 -2.57711 7.50581 -0.237336 2.59462 -0.195966 1.61429 1.49868 -0.0921058 0.652159 -0.101359 0.381984 -84.5246 -2.98546 -26.5411 -1.65458 -13.8485 47.447 -0.140451 15.5551 -0.00819486 9.17725 -48.9674 -1.71623 -15.9693 -1.09033 -9.38515 102.208 -1.9979 34.923 -0.673018 -1.65647 -0.717638 12.224 48.505 -1.98217 19.464 -0.610867 -2.1782 -0.695222 8.72599 2246.2 65.9138 720.383 17.8152 37.4203 19.9654 221.543 1367.62 2.09906 451.352 -0.392395 5.19172 -0.21873 146.77 1237.15 3617.87 0.0283433 0.022922 0.214789 -0.389403 0.162422 -0.109617 0.473327 0.048419 0.131983 0.132348 0.0868374 0.984744 0.223653 0.287468 0.606749 0.305211 -9.32269 -0.0766773 -3.15753 -0.325139 -1.75749 -14.1222 0.210929 -4.71119 -0.139166 -2.15461 -11.1666 1.42142 -4.67801 0.477842 -3.06374 5.92834 0.40537 1.76169 0.13118 1.11126 0.125866 0.447129 31.729 4.80548 9.70431 1.57011 13.0464 1.5716 2.67554 303.481 1.89924 102.358 0.573258 7.38172 0.782464 34.8478 -384.122 2.87908 -128.543 0.820473 -3.41902 1.75928 -43.4185 66.0013 287.053 0.582475 -0.404823 2.27259 2.54756 2.15941 -2.6326 9.90998 0.222251 3.46018 0.251291 2.26173 -17.4623 0.0533422 -5.35223 0.0183219 -3.05271 -94.5755 6.03759 -31.7469 4.56094 -17.9561 91.9719 11.9831 32.3524 7.6513 20.3923 -152.872 -4.08718 -50.5183 -2.65361 -30.8216 126.453 1.9088 43.5081 0.664185 2.22415 0.663281 15.3997 -564.935 1.13359 -178.267 0.39517 0.24499 0.40147 -52.8218 2951.88 -121.039 990.513 -39.03 -89.4581 -39.108 334.216 2490.27 228.804 861.449 90.0402 147.031 84.6704 308.104 1434.28 3346.16 -0.0501477 -0.00333565 -0.340536 0.113684 -0.404516 0.408698 -0.891589 0.0634267 -0.220226 0.115382 -0.0718341 -0.143904 0.34217 0.12149 0.477575 0.206918 12.7275 -0.95589 4.38776 -0.213587 2.90711 4.28251 0.835039 1.1756 0.536359 1.14982 28.9781 -2.1387 9.38048 -1.43403 6.43732 -11.8888 0.550311 -3.28499 0.248585 1.0125 0.219852 -0.631788 -4.65616 7.38018 2.10256 2.62007 10.3004 2.41234 3.12673 -356.77 16.5473 -121.883 5.37187 2.98103 5.52109 -42.0659 120.993 16.0766 35.6161 7.23488 10.5916 5.93473 8.75845 -140.917 -426.221 0.48575 -0.0684244 2.61267 1.84492 0.851501 -2.8371 8.53746 -0.00207953 2.99436 0.021354 1.91135 -2.96572 0.0766573 -0.661962 -0.0417671 -0.414127 -99.8541 1.25262 -31.1981 1.63599 -16.2243 65.8964 -2.42094 22.6963 -1.19034 13.8213 -62.4317 3.75404 -20.6111 2.36137 -12.634 112.54 0.071248 38.8553 0.0321524 0.329672 -0.0583875 13.852 -96.4072 1.65174 -25.0732 0.585089 -0.945115 0.396549 -3.48152 2862.26 -18.0615 915.885 -9.24805 -26.7672 -6.90366 279.91 1765.25 -40.2103 601.914 -14.4761 -17.6204 -13.6015 209.499 1318.65 3780.61 0.485063 -0.612105 1.45114 4.49013 5.76324 -4.19397 8.31519 0.810073 2.86936 0.521775 1.83355 -26.3421 0.406409 -8.78886 0.0292912 -5.26178 -58.9152 7.86088 -19.3086 3.85593 -10.6314 169.254 -2.94741 56.2284 5.39499 35.4899 -419.618 -0.120534 -141.624 -1.54624 -85.4572 106.907 6.99565 36.5595 2.33938 4.55497 2.39134 12.8284 -850.229 8.57181 -283.786 2.87426 0.409458 2.89378 -94.6699 1793.93 -157.003 593.24 -50.6714 -74.7943 -52.54 193.738 4784.97 -34.3871 1593.18 -12.8175 119.297 -12.3689 530.284 1221.77 1914.74 -0.188941 -0.268783 -0.977036 1.97741 0.866678 -0.556476 -3.28281 0.164907 -0.918505 0.0404242 -0.5119 -11.226 0.135954 -3.5299 -0.0884395 -2.029 41.6472 1.82664 13.4087 0.939575 7.82168 77.7377 1.06766 24.1459 0.205245 15.5284 -59.0938 2.10427 -20.9344 1.72252 -12.809 -42.7785 1.37206 -12.772 0.457714 0.271224 0.483758 -3.25926 -351.649 2.7013 -112.89 1.06849 -1.97128 0.952344 -34.77 -1331.44 -42.2995 -434.064 -14.1316 -24.0345 -14.3002 -138.441 2292.07 45.3944 735.497 2.21293 22.3605 12.4156 225.71 -495.511 -2278.87 0.00484819 0.0132675 -0.0587912 -0.126901 1.03737 -0.476899 0.0861743 0.0255426 0.0227844 0.0457809 0.00327356 0.570017 0.118288 0.184877 0.196524 0.0819043 2.21522 -0.233075 0.862622 -0.203282 0.657872 -4.83208 -0.125731 -1.65681 1.09145 -1.1219 -72.7597 1.54014 -24.5673 0.799031 -15.0858 1.14878 0.227489 0.330792 0.0799191 0.408822 0.0793872 0.0777592 18.3674 2.54165 6.01631 0.856345 4.23129 0.875189 1.95035 -62.6011 4.3355 -23.2717 1.29091 3.71695 1.34333 -9.42411 -137.995 -2.96738 -46.9473 -1.76695 20.3118 -1.84743 -16.3214 13.6127 84.7882 -0.223347 -0.260613 -1.34614 1.39487 0.557523 0.318901 -3.95571 0.177518 -1.20823 0.0647179 -0.551384 -10.9251 -0.256521 -3.15749 0.15395 -1.44971 55.4026 1.81217 17.6677 1.90065 9.27368 53.487 -9.63717 19.3417 -4.24784 12.264 -36.9504 -9.77486 -12.2933 -5.69701 -6.82422 -52.5447 1.48333 -16.5858 0.495308 0.441017 0.546088 -4.82519 -343.492 -5.44351 -104.453 -1.80337 3.10132 -1.76993 -28.0336 -1710.13 -40.8782 -554.358 -13.1943 -43.1429 -13.0349 -174.136 1538.24 -167.796 544.782 -55.3521 -68.3334 -56.2581 202.723 -620.414 -2594.65 0.00904433 0.016945 0.00816288 -0.133923 0.0110773 0.141584 0.155694 -0.050262 0.0494026 -0.0404514 0.043175 0.706181 0.523917 0.213642 0.426081 0.128921 -0.357294 0.438661 -0.0641221 0.962928 -0.0583305 -5.12427 1.65263 -1.65812 1.22075 -1.0169 -0.741491 -9.04768 1.17297 -5.02498 1.05363 2.01015 -0.429382 0.650867 -0.18492 -0.344036 -0.186818 0.210377 22.0725 10.9239 6.90783 3.49649 8.88589 3.60317 1.98854 11.7292 -9.57041 2.71528 -2.612 -21.0476 -2.90451 0.0456017 -147.052 30.0812 -48.2552 12.6836 22.3031 10.7634 -15.4899 23.0691 119.92 -0.534079 0.173434 -2.62332 -2.22863 -1.23465 2.89086 -8.82686 -0.0987933 -2.93315 -0.149914 -1.81973 7.4476 0.0747176 2.75015 0.106574 1.82822 116.104 -5.36376 38.2225 -4.31518 21.9795 -80.4605 -9.44231 -27.113 -4.17307 -17.3565 86.7685 1.60753 29.3289 1.65884 18.8346 -109.413 -0.825277 -36.4086 -0.278072 -1.33461 -0.297979 -12.0871 239.861 1.61469 85.7084 0.515364 2.37916 0.534656 32.4334 -3853.97 115.469 -1274.53 36.6812 90.7504 36.4143 -417.96 -2178.66 -180.751 -732.124 -68.6186 -85.6412 -63.4664 -247.445 -1205.53 -3560.65 0.0473227 0.08155 0.0924144 -0.823395 -0.0164637 0.775328 0.853789 0.0612849 0.259989 0.0430008 0.148674 3.45909 0.437455 1.12914 0.440667 0.667845 -3.50863 -1.0537 -1.21309 -0.674293 -0.470677 -31.4855 -0.180655 -9.85213 0.271508 -5.83367 1.12511 -2.10155 0.106426 -0.546821 -0.11204 11.5529 0.563886 3.63976 0.176288 0.405659 0.153085 1.06246 110.043 9.30676 36.1822 3.13042 9.3804 3.09278 11.7317 99.907 20.2264 34.2789 7.51215 13.0389 7.59001 12.1712 -902.971 -8.69184 -289.773 0.291135 1.37205 -1.58218 -88.7633 138.958 665.522 -0.361027 -0.260258 -2.51374 0.184143 2.3883 1.04971 -6.33551 0.242801 -2.04031 0.127467 -1.14048 -10.9454 0.0498632 -3.35934 0.147127 -1.82949 102.315 1.58992 32.8334 1.09807 19.1896 7.56513 2.03625 1.79005 1.12742 2.39838 -155.755 0.0873716 -55.1752 0.647276 -34.8331 -83.3844 1.98119 -27.206 0.764841 0.894463 0.723589 -8.67357 -345.243 1.0479 -109.12 0.348472 2.98495 0.355977 -32.4231 -3123.32 -40.3056 -1016.13 -10.4343 -30.5195 -13.0883 -321.721 233.098 43.1147 63.0561 15.3349 24.2272 15.0084 10.9657 -975.518 -3644.11 0.105501 0.0682141 0.934966 0.776774 -0.911976 -1.04518 1.78149 0.185851 0.587803 0.116057 0.351227 2.94728 0.903569 0.994695 0.415863 0.635049 -39.5564 -0.00631862 -12.7017 1.17084 -8.0963 26.6117 7.9749 9.22102 6.22544 5.50197 65.8847 3.76331 22.3134 2.15425 13.1622 22.5616 1.57401 7.47709 0.520596 0.993446 0.518945 2.4562 95.506 19.5287 32.1182 6.46303 9.00381 6.52671 10.8993 1255.16 1.43346 408.385 -0.464224 -22.5248 0.451907 129.432 683.772 138.829 234.489 47.1579 108.811 45.5481 82.2851 253.983 1041.51 +26 -0.0844311 -0.0531042 -0.628908 0.713998 -0.50795 0.473369 -1.49713 -0.204991 -0.412087 -0.0732102 -0.07276 -2.29378 -0.484136 -0.358433 -0.243265 0.321948 23.6062 -0.563947 7.63549 -1.17046 4.54866 27.509 -0.134528 10.8782 -0.0258171 7.37602 36.6202 -3.13215 14.1901 -2.22487 9.18307 -19.9103 -1.8365 -5.87203 -0.641302 -0.671461 -0.602217 -1.42883 -74.3082 -10.4674 -16.0084 -3.56777 -5.27411 -3.41898 0.599925 -664.55 8.53555 -217.481 2.50478 19.7391 2.5472 -69.6666 794.905 -0.264514 298.943 0.311488 2.52081 0.484979 123.315 -235.366 -878.612 -0.365291 -0.257586 -2.50672 0.138882 2.17326 1.10133 -6.51205 -0.0539188 -2.20185 0.140249 -1.34021 -10.8249 0.210932 -4.1825 0.182247 -2.92717 100.466 -0.480073 33.8483 0.112109 19.3591 5.28142 5.20741 2.87934 3.12218 2.52347 -146.135 3.74388 -48.0737 2.8614 -29.0306 -87.0679 -0.635105 -29.3834 -0.223661 1.02885 -0.178403 -10.0638 -341.181 4.32438 -125.875 1.56626 3.70059 1.62348 -49.7712 -3019.88 -0.463454 -1014.46 3.22904 -11.0348 1.41808 -343.321 150.632 100.293 71.692 37.3561 60.3127 35.7559 39.0551 -1034.78 -3735.19 -0.0256238 -0.0479221 -0.0235085 0.379572 -0.0279051 -0.400598 -0.465235 -0.180882 -0.164717 -0.186114 -0.101685 -2.068 -0.312519 -0.734853 -0.434974 -0.483288 0.832967 2.77379 0.384115 1.98428 0.150486 14.5878 1.79655 4.80812 -0.297351 2.94628 2.01382 1.72189 1.26021 0.512415 1.05731 -6.33522 -1.65179 -2.19999 -0.520328 -1.69717 -0.548883 -0.791462 -66.9309 -6.75026 -23.2968 -2.18311 -9.39743 -2.26311 -8.41675 -22.1357 -49.2696 -9.27048 -17.3506 -35.2341 -17.0164 -4.35841 420.48 35.9979 139.263 12.5295 -4.06928 11.7932 45.7661 -76.683 -387.022 0.4711 -0.151127 2.17323 1.79316 1.74066 -2.55923 7.86727 -0.0497718 2.61242 0.186004 1.62229 -6.49255 0.0147057 -2.54468 0.0130119 -1.74991 -94.3269 0.96157 -30.0561 2.44541 -16.7739 65.0312 5.62197 22.9824 3.70745 14.3937 -119.672 1.59175 -41.1305 0.321864 -26.235 98.5362 -0.397691 32.7775 -0.144939 1.6556 -0.129687 10.8614 -209.193 0.307048 -77.9304 0.140318 0.192255 0.144564 -31.5572 3070.62 -18.4883 994.599 -6.99974 -49.7762 -5.57333 312.919 1768.84 106.299 615.282 37.6137 71.3516 36.0056 220.477 1097.02 3177.34 0.00344922 0.00960652 -0.0155342 -0.00690938 0.0845748 -0.0329706 0.0586834 0.0254144 0.0190979 0.0408592 0.00971922 0.414383 -0.157823 0.134622 -0.0903209 0.0752577 0.646467 -1.80647 0.178961 -2.28928 0.121595 -0.249442 3.09459 -0.075789 1.37585 -0.0615125 -5.98732 0.225378 -2.25526 0.244322 -1.50192 0.748811 0.216302 0.245799 0.0761573 0.348093 0.0706634 0.0794375 13.406 -3.40349 4.3945 -1.17723 -1.94446 -1.15409 1.41622 -20.1774 37.5574 -5.97899 12.8145 47.5978 12.317 -1.51935 -6.75398 55.8263 -2.12057 19.3487 24.8113 19.3356 -0.623944 8.49329 57.2848 -0.202902 -0.282242 -1.12185 2.00025 1.62641 -0.795847 -3.60744 0.119797 -1.18712 0.111066 -0.770555 -12.1763 0.17358 -4.34347 0.182733 -2.92731 41.9293 0.710656 14.5376 0.633472 8.50106 75.35 -0.409154 24.3171 0.377635 14.4296 -116.51 1.91555 -36.9791 3.50196 -21.1326 -48.1032 1.01021 -15.9232 0.349706 0.933909 0.315732 -5.22339 -393.975 3.69087 -137.526 1.23414 3.84289 1.15718 -49.8935 -1175.33 -17.6157 -403.074 -8.36708 -15.1666 -7.01907 -141.838 2128.85 -1.57524 695.081 -1.47547 15.7208 -1.75268 221.717 -570.16 -2640.75 -0.000450205 -0.00126696 0.00578123 0.0120147 -0.100617 0.0466088 -0.00791272 -0.0434049 -0.00712644 -0.0994716 -0.0111569 -0.0549139 -0.10921 -0.0366344 -0.456226 -0.0609497 -0.220954 0.686763 0.0636261 0.808899 0.137379 0.429138 -1.87471 0.142093 -1.29815 0.13106 7.37723 -3.71199 3.02713 -2.90338 2.23046 -0.104305 -0.381522 -0.07425 -0.12161 -0.874281 -0.131804 -0.0505911 -1.7851 -2.36693 -0.992556 -0.752146 -9.88784 -0.820608 -0.597057 6.33352 -13.1108 -0.508444 -4.68108 -15.4478 -4.47876 -1.94715 11.4958 -33.4604 3.81783 -10.8786 -23.1598 -11.3595 1.26447 -1.22216 -7.9571 0.176586 0.2524 0.883714 -1.89488 -0.291687 0.27291 3.02713 -0.123281 0.872093 -0.0681169 0.501027 10.8621 -0.168881 3.07329 -0.142761 1.69851 -35.878 -2.04935 -11.7563 -1.44281 -6.63015 -71.4266 4.923 -23.9874 3.31917 -14.3033 21.2375 -1.23628 5.58817 -0.470179 2.74998 38.9195 -1.03763 11.8309 -0.322554 -0.55374 -0.341965 3.13757 350.589 -3.56253 105.167 -1.29035 -2.98083 -1.25594 27.0716 1092.46 43.166 361.225 15.5993 31.4072 15.2718 118.663 -2019.3 83.8541 -677.207 25.9357 55.1235 27.1494 -228.688 444.785 2199.58 0.669617 -3.36102 -5.52032 3.31728 9.81755 4.43664 11.6344 1.30496 4.30791 1.85031 3.25328 -140.376 0.482181 -45.1096 0.410423 -27.0091 235.31 -4.67956 78.3855 -4.08883 47.4986 130.412 8.21936 54.9299 2.82219 40.6517 -669.403 -1.51593 -217.143 -1.50201 -128.417 151.609 11.5513 54.4097 4.6415 16.3577 4.63084 20.8519 -4397.23 8.34591 -1431.89 1.19796 7.01534 1.64396 -455.108 -7522.75 80.7053 -2508.44 27.8999 64.4924 24.1209 -836.4 3845.14 202.51 1517.37 88.7165 86.2178 79.2305 668.506 1756.12 -5520.52 -0.48204 -0.0903367 -3.04217 -1.46227 1.10726 2.48515 -8.56804 -0.0371769 -2.97093 0.139817 -1.86553 -3.88117 0.0787762 -1.92172 0.40706 -1.24631 114.627 -1.43571 37.5094 -0.654073 20.2656 -55.6794 4.01036 -16.6101 4.7034 -8.67766 -77.662 1.12788 -24.9033 0.58052 -15.3591 -114.22 -0.37867 -39.16 -0.159263 1.04821 -0.0661813 -13.7059 -125.061 1.68806 -55.2047 0.551565 8.67891 0.68674 -27.1676 -3239.32 24.173 -1069.93 8.13073 6.48401 8.48177 -348.613 -1590.1 69.7422 -493.731 24.5217 84.1534 22.4383 -140.686 -1353.47 -4260.38 -0.1346 -0.084911 -1.18388 -0.990883 1.14579 1.3233 -2.38391 -0.838566 -0.711572 -0.0678691 -0.411176 -3.55954 0.0156675 -1.24529 0.599051 -0.740394 48.7244 -5.92064 16.4495 -1.47276 10.611 -37.996 18.3645 -12.8759 6.30918 -6.90292 -75.9387 26.5777 -25.4516 16.0149 -15.0229 -31.6661 -7.47937 -9.84873 -2.43419 -0.680621 -2.4862 -2.80661 -111.914 0.306657 -38.571 -0.0596286 12.5155 -0.150103 -13.6959 -1503.99 118.682 -506.292 37.6503 26.7618 39.3674 -171.84 -1092.74 340.04 -370.436 121.132 111.652 112.26 -128.739 -373.892 -1326.48 1.26707 -2.59399 -0.708733 1.18364 2.70397 4.25886 21.812 1.2067 8.04533 1.3791 5.48168 -108.104 2.78655 -35.4799 1.8775 -20.8659 31.0217 -4.86609 9.38877 -3.59643 5.07048 45.2897 9.86628 18.4802 8.09389 13.0609 -180.998 4.46185 -58.1106 2.89679 -35.5238 281.613 10.8398 100.86 4.26024 12.4502 4.32124 38.4392 -3378.93 57.0261 -1115.29 17.8392 37.983 18.3704 -364.607 -1018.38 103.906 -319.385 31.4709 76.4159 31.4607 -92.9172 1299.69 202.334 499.676 89.9147 164.144 83.6345 213.084 3231.89 1461.89 0.00420401 0.00380754 0.0306091 -0.0626976 0.0191567 -0.0108415 0.0694807 0.000260645 0.0146433 0.0608143 0.0198186 0.163504 -0.245613 0.0361491 -0.0205782 0.0828095 -1.35472 -0.391403 -0.476656 -1.30921 -0.273917 -2.26358 -2.73221 -0.669996 -0.763882 -0.196486 -1.3463 -1.34605 -0.350324 -0.438665 -0.177152 0.861245 0.00222382 0.216804 0.00338977 0.503301 0.00510577 0.0256055 5.26589 -5.27333 1.36145 -1.75685 -0.43984 -1.72613 0.190092 44.9685 8.69914 15.5501 2.88682 29.0273 2.8681 5.56234 -61.2917 -49.6105 -18.9221 -16.5109 -14.0793 -16.8247 -5.37251 9.48934 43.1962 -0.184249 -0.263361 -0.927467 1.95229 0.5297 -0.44596 -3.32419 0.149593 -1.09284 0.138 -0.683665 -11.1709 0.0276457 -4.02838 0.0962151 -2.50991 35.2124 2.22192 11.7388 1.3968 5.9559 74.6529 -5.40093 23.7201 -3.57343 15.1838 -36.1991 -0.5768 -11.3469 0.686808 -6.72713 -44.9808 1.30649 -14.8982 0.450836 1.17578 0.406574 -4.87041 -355.376 0.492552 -124.948 0.148916 1.92894 0.170999 -45.9066 -1002.66 -44.4262 -335.749 -16.5495 -28.9114 -15.5648 -112.42 2140.97 -90.8429 693.952 -26.6203 -59.2666 -27.9977 216.925 -541.025 -2404.26 -0.0267123 -0.0461895 -0.0424059 0.452207 -0.0596377 -0.427232 -0.468763 -0.116002 -0.152658 -0.15603 -0.0861792 -1.94255 -0.0377499 -0.703654 -0.468246 -0.434061 1.72601 0.984981 0.475732 0.836754 0.183994 18.578 1.54353 6.00131 0.295768 3.91268 3.88932 -3.58085 1.98149 -1.6854 1.34988 -6.16959 -1.02888 -2.02784 -0.335835 -1.38562 -0.34988 -0.65362 -61.2723 -0.793921 -21.6257 -0.250691 -9.86565 -0.313173 -7.97843 -52.6892 -20.1795 -15.5512 -6.72167 -17.1667 -7.28439 -3.79431 572.427 34.8674 187.827 13.5069 8.6992 11.6866 60.6382 -72.1783 -356.831 0.253505 0.245203 1.58752 -0.891097 -0.32544 -0.852193 4.28067 -0.113618 1.3117 0.010742 0.745956 10.5943 -0.0947536 2.95527 0.153043 1.52558 -67.1645 -2.84522 -22.4576 -1.0569 -12.8696 -30.5283 1.31018 -10.3527 1.75611 -6.1793 23.511 -0.662912 9.32549 0.232531 5.70016 54.2125 -0.947552 17.1161 -0.305481 0.123314 -0.319764 5.05885 343.306 -2.01558 102.052 -0.705598 3.37754 -0.663037 25.6154 2131.19 62.3944 712.258 21.0912 26.1662 20.5 238.383 -784.407 19.8939 -265.139 7.97254 27.5907 6.32799 -91.0678 610.288 2752.98 +27 0.0454356 0.0257946 0.347564 -0.396471 0.31667 -0.293919 0.805664 -0.0869076 0.241026 -0.298569 0.0807458 1.11417 0.0686766 0.349712 -0.832919 0.0643318 -13.0459 0.671723 -4.42642 1.37582 -2.54487 -15.2753 3.71363 -4.63941 1.61988 -3.15611 -22.83 1.20972 -6.29276 0.000544363 -3.75347 10.7145 -0.760269 3.33078 -0.241269 -2.63506 -0.264159 0.948853 36.0942 1.48882 11.5684 0.537031 -17.9787 0.491668 3.5212 367.261 -11.4746 124.069 -4.65501 -24.5899 -4.32384 42.3861 -441.398 70.2476 -139.008 24.4047 29.5296 24.0074 -41.222 126.66 463.367 -0.207412 -0.156166 -1.31402 0.383141 -0.73264 1.45042 -3.69753 0.21148 -1.1212 0.0310165 -0.627761 -6.56279 0.149147 -2.01343 -0.379904 -1.01734 52.6639 0.840739 17.9554 0.512878 10.2345 14.5702 -3.21354 4.01403 -0.852534 2.33153 49.2643 -2.39732 14.9406 -1.28669 9.00724 -49.4371 1.79731 -15.534 0.646857 0.150833 0.611378 -4.56188 -206.848 3.06858 -65.3398 1.16194 -8.06069 1.06742 -19.4944 -1583.02 -22.1336 -536.03 -6.8327 -14.8845 -6.86299 -184.19 415.558 -57.5752 123.067 -17.6319 -13.5968 -17.4167 29.9099 -587.544 -2153.92 0.0135057 0.034311 -0.0495476 -0.289489 1.63668 -0.773624 0.245213 0.0260941 0.0681601 0.000417549 0.00450731 1.48064 0.102068 0.424599 -0.0772594 0.125653 1.7556 -0.44258 0.60305 -0.283428 0.869719 -11.1257 -0.912403 -3.55117 0.745856 -2.15002 -118.114 0.565153 -39.3121 0.231954 -23.6412 3.33913 0.242005 0.990179 0.0844042 0.00779398 0.0753024 0.247159 47.9208 2.20739 14.4891 0.730197 -1.65832 0.717163 3.83752 -46.6543 7.57041 -15.88 2.3302 4.85291 2.76537 -5.48585 -320.689 -18.6579 -103.986 -5.25049 13.0781 -5.93104 -32.6991 40.4176 236.184 -0.372799 0.125386 -1.72066 -1.37737 -1.88266 2.32999 -6.22566 0.0413604 -2.12437 -0.235462 -1.40854 5.38667 0.121159 1.59763 -0.321053 0.74285 74.6836 -1.64183 24.2381 -2.22477 13.5351 -49.952 -3.21298 -18.1152 -2.57256 -11.2106 129.435 -0.241445 43.8028 0.518903 26.8232 -77.9754 0.331191 -26.4146 0.102374 -2.04719 0.115822 -9.07056 173.561 2.60986 53.624 0.820474 -6.82395 0.899768 15.0313 -2431.17 33.7468 -797.049 12.3938 45.6738 10.8313 -256.839 -1358.68 -61.6068 -480.987 -24.0594 -49.8162 -22.0549 -177.434 -868.114 -2497 -0.0199541 -0.0330049 -0.0417952 0.375042 -0.0726277 -0.328987 -0.339491 0.0478448 -0.11031 0.0771487 -0.0650887 -1.42369 0.0663794 -0.440298 0.205797 -0.257876 1.73934 -0.760532 0.715484 -1.52396 0.414696 13.5397 -1.61629 4.56161 -1.12299 2.76533 5.14154 1.89977 2.00827 -2.74245 1.32588 -4.33196 0.406384 -1.42049 0.134612 0.653325 0.135398 -0.458256 -46.0587 1.43028 -14.6188 0.488055 4.42635 0.491109 -4.39263 -54.2879 15.7406 -20.9554 5.78652 31.6102 5.20761 -8.80942 366.607 -27.3359 123.187 -9.79567 -18.9583 -9.3658 41.6755 -49.1347 -260.947 0.195504 0.274425 1.03942 -1.97408 -1.08651 0.606403 3.47592 -0.149377 1.06988 -0.172414 0.610236 11.839 -0.169356 3.72961 -0.51588 2.211 -38.8483 -2.60335 -13.4783 -1.57772 -7.51347 -74.3641 2.28764 -24.7204 0.225218 -15.0672 77.8335 -2.53197 24.3984 -3.73847 13.2966 46.3495 -1.27516 14.6852 -0.39254 -1.48122 -0.395397 4.3977 383.063 -3.60123 123.071 -1.17788 -11.0318 -1.14061 38.0823 1088.97 52.6669 373.624 16.1892 32.5677 17.8004 132.046 -2100.99 37.0371 -699.575 13.2699 -4.25336 13.8896 -232.511 549.373 2552.9 -0.00676085 -0.0209955 0.10739 0.199718 -1.82084 0.873837 -0.118828 0.0513279 -0.0269696 0.0717215 -0.00146328 -0.910008 0.155357 -0.212539 0.263354 -0.0521108 -4.10437 -1.40381 -1.27967 -1.31477 -0.836504 7.13345 0.155355 2.35527 0.107288 1.44074 133.504 -3.37549 44.4826 -1.41887 27.5021 -1.56637 0.449819 -0.411559 0.157864 0.628306 0.144052 -0.0634304 -29.5818 3.36388 -7.8977 1.1694 5.69501 1.06838 -1.30071 117.649 27.0678 37.5949 9.18192 25.3095 9.04302 11.5516 191.093 3.1019 63.3431 0.880863 2.30982 1.10774 20.7961 -18.3535 -126.085 0.199617 0.280603 1.09146 -2.02239 -1.63039 0.839184 3.42193 -0.165884 1.17088 -0.172015 0.714286 12.0758 -0.28392 4.28511 -0.43991 2.63844 -44.3122 -1.82279 -15.3599 -0.743742 -8.66525 -76.2333 -1.05579 -25.6469 -0.407035 -16.1509 118.708 0.155989 38.2989 -1.86887 22.9933 43.9953 -1.40031 14.96 -0.434559 -1.44035 -0.458485 5.15482 389.765 -6.02992 135.605 -1.98924 -9.3646 -2.00117 48.8977 1349.28 38.9348 463.192 14.7544 17.7147 13.6576 163.309 -2155.19 -29.431 -723.633 -10.9338 -15.6057 -9.76107 -244.755 502.794 2471.55 -1.15692 3.3105 1.09499 -10.0011 -13.2009 4.3155 -20.1012 -1.50839 -7.80511 -1.47596 -5.81017 138.267 -2.27853 44.5857 -1.54566 26.0447 -46.6752 -2.73026 -16.44 -0.750378 -8.71899 -393.17 2.97455 -133.742 -1.83286 -86.391 900.091 0.950924 285.796 3.65525 167.689 -261.94 -13.4747 -97.1519 -4.79384 -13.3118 -5.15054 -38.9574 4331.14 -45.8851 1413.59 -14.8522 -30.7459 -14.7092 451.372 1492.19 61.9649 516.57 34.7404 20.4862 25.4598 185.068 -11592.5 -64.9783 -3948.31 -12.8555 -128.715 -29.9256 -1371.62 -3034.09 1668.94 -0.310992 -0.079021 -1.83169 -0.61402 -1.0236 2.20452 -5.52774 0.108313 -1.66181 -0.0729702 -0.993057 -3.39501 0.0960565 -0.57873 -0.396694 -0.272161 69.017 0.0598374 23.0508 -0.424685 12.3495 -23.3803 -2.58957 -7.15821 -0.116078 -4.15172 71.7938 -0.588101 23.284 -0.690056 14.1772 -73.6898 0.931469 -22.999 0.304823 -0.773911 0.30408 -6.6213 -109.396 2.0598 -24.6111 0.701527 -8.57889 0.637951 -0.258339 -1950.39 -2.8586 -652.989 -2.25329 4.48558 -1.1612 -218.801 -667.696 -52.0777 -210.815 -14.6454 -4.47463 -16.7245 -62.9096 -873.201 -2819 0.00381798 0.0033237 0.0278207 -0.0512651 0.017332 -0.0122525 0.0676202 -0.069188 -0.0106181 -0.233618 0.00892056 0.139332 0.507158 0.0228215 -0.377645 0.0355527 -1.145 0.233523 -0.455463 0.790096 -0.216033 -1.96579 6.46698 -0.161729 2.51972 0.0145621 -1.14869 -5.17803 0.387609 -3.1786 0.571823 0.898217 -0.611179 0.00659481 -0.231311 -2.06655 -0.267165 -0.176824 4.3807 10.6311 0.966432 3.4464 -7.914 3.47009 -0.0564212 35.3432 -4.73136 13.3156 -1.7991 -16.1755 -1.4519 5.53403 -56.5346 123.366 -9.49382 46.886 47.8283 43.6331 2.71941 10.6056 40.6347 -1.14807 2.34172 0.661755 -1.04469 -2.69572 -3.74968 -19.7635 -1.12881 -7.46927 -1.44468 -5.12931 97.5911 -2.53135 31.5998 -1.86952 18.4407 -28.9654 2.82041 -7.84946 2.55557 -3.97067 -39.9731 -8.43461 -16.9251 -6.51334 -12.0129 180.446 -4.01321 57.863 -1.92764 35.2087 -255.165 -10.1268 -92.9331 -4.04942 -12.9603 -4.10983 -36.4292 3050.33 -51.8094 997.876 -16.2104 -37.9275 -16.5916 320.056 950.875 -59.3076 278.146 -15.5585 -53.7883 -16.1149 66.4386 -1147.12 -173.35 -452.772 -75.4787 -132.814 -71.8372 -200.243 -2928.36 -1351.3 -0.0739045 -0.0521239 -0.656586 -0.497295 0.711244 0.688979 -1.22144 0.163758 -0.400342 -0.224103 -0.243036 -2.23831 0.0114003 -0.738589 -0.924267 -0.477052 29.0596 2.72142 9.98803 -0.399404 6.20699 -17.9539 -16.1579 -5.335 -13.2616 -3.1202 -49.9848 -8.5845 -15.5543 -13.2527 -9.11182 -15.1403 1.35201 -4.99236 0.434002 -1.86516 0.465969 -1.62912 -72.0881 0.241642 -23.8707 0.0754636 -19.8723 0.190993 -7.85216 -964.605 -61.031 -328.326 -20.7425 7.65176 -20.4508 -113.981 -486.144 -293.974 -150.459 -96.2281 -241.694 -94.2098 -42.6578 -166.818 -715.937 0.206707 0.286121 1.19105 -2.02368 -2.27202 1.03776 3.72937 -0.23267 1.2064 -0.213275 0.752434 12.1363 0.029424 3.93209 -0.206607 2.23524 -45.2198 -2.77039 -15.7235 -2.005 -8.784 -77.3828 5.76872 -24.4807 3.30984 -16.2044 155.268 0.449316 51.1704 -4.54263 30.1834 50.4636 -2.05068 16.5369 -0.642856 -1.8464 -0.650151 5.25722 386.089 0.725911 126.321 0.191108 -4.26054 0.180726 40.4903 1287.62 55.4764 443.482 19.5533 41.138 19.4996 157.456 -2219.26 97.4207 -717.287 28.1244 53.8958 29.4808 -222.673 606.971 2665.08 -0.00325039 -0.00563313 -0.00542095 0.0552556 -0.00428549 -0.0526919 -0.0570398 0.136133 -0.0149373 0.17166 -0.0206622 -0.236908 -0.0134188 -0.0968782 0.212423 -0.0732242 0.220644 -1.73982 0.0789851 -2.72153 0.153011 2.27006 -2.3855 0.214765 -1.27386 0.155733 0.279482 7.47478 0.117106 -1.31549 -0.0878189 -0.750725 1.19312 -0.214828 0.397779 1.50418 0.403067 -0.0493381 -7.47259 -0.282186 -2.87003 -0.106026 4.46449 -0.10336 -1.17299 -6.73551 35.39 -2.35776 12.9179 55.3685 11.7012 -0.86674 69.9455 -48.6153 12.2992 -18.9002 -25.8464 -16.542 -3.28492 -8.78277 -43.461 0.321642 0.285765 2.24826 -0.723464 -2.66149 -0.504437 5.43123 -0.180597 1.93134 -0.156984 1.13976 12.3469 -0.244704 4.68468 -0.486455 2.66642 -95.1189 -2.33307 -31.8026 -0.576367 -18.3608 -24.7853 -2.59751 -7.38761 -2.22858 -5.17043 192.276 1.38028 64.9806 -0.346355 40.0349 68.7838 -1.5099 23.9716 -0.499189 -1.28403 -0.517601 8.68142 400.097 -5.24978 145.734 -1.7855 -10.4258 -1.80906 56.8551 3018.2 52.479 1008.66 18.4903 17.5863 16.502 337.611 -636.845 -46.5638 -197.831 -16.3322 -40.1969 -15.428 -56.7185 774.321 3414.87 +28 -0.326681 -0.1382 -2.6395 -2.4309 2.21936 2.98862 -5.79269 -0.352878 -1.90105 -0.255007 -1.1463 -5.9694 -0.185729 -2.10897 -0.359058 -1.4559 99.0743 -5.61343 32.8897 -3.60082 21.1507 -93.6582 3.01536 -31.5162 -0.726679 -19.572 -160.003 -9.79917 -53.5436 -7.65075 -32.6869 -77.037 -3.20233 -25.4384 -1.00115 -2.34748 -1.04622 -8.30747 -193.382 -4.04122 -67.0624 -1.09916 -7.80745 -1.22529 -24.1299 -2789.09 96.7538 -928.596 32.8198 58.2298 32.3767 -307.352 -2706.36 50.1654 -911.452 18.862 -24.2745 20.3395 -311.65 -910.679 -3171.12 0.339474 0.256753 2.20852 -0.326382 -1.25358 -1.08125 6.05181 0.00173878 1.6582 -0.0525208 1.01868 10.7899 0.0218462 3.13446 -0.199517 1.88344 -88.5142 -0.197087 -29.6583 -0.554883 -16.81 -12.4117 1.8746 -3.86713 0.712979 -3.29477 84.2932 7.28372 29.6597 3.49433 18.3656 80.9144 0.159079 23.848 0.0592555 -0.262518 -0.0531205 5.93768 340.078 0.566448 103.731 -0.12854 -4.06389 0.128137 28.1611 2660.63 12.8337 890.503 -0.00420879 18.8622 2.81321 299.258 -353.997 32.6391 -113.349 14.4477 11.3305 12.0766 -34.4033 961.643 3529.21 -0.0163774 -0.0305824 -0.0159196 0.244003 -0.0117123 -0.257583 -0.297353 0.0928983 -0.100382 0.0136911 -0.0612374 -1.31973 0.0394977 -0.459342 -0.240675 -0.279446 0.564072 -1.86136 0.246553 -1.16452 0.106645 9.37755 -0.649985 3.01901 0.431024 1.78678 0.845236 -15.4881 -0.124587 -8.85369 -0.543028 -4.04914 0.83714 -1.36167 0.280793 0.119436 0.27603 -0.462934 -42.7132 0.847679 -14.6597 0.237692 -5.20071 0.223597 -5.16888 -14.9899 32.8895 -6.03752 11.3169 20.5768 11.4467 -2.66212 270.3 -11.5419 88.143 -4.67295 9.33983 -4.35379 28.0085 -49.0117 -247.197 0.711394 -0.332703 3.62753 3.6782 -0.191711 -3.45984 11.8801 0.0761792 3.99273 0.201387 2.55559 -14.2932 -0.00730632 -4.58913 -0.422757 -2.7517 -157.449 4.11547 -50.7462 4.84596 -28.645 133.395 5.9946 45.3042 3.41831 27.2861 13.1803 -2.50127 1.97477 -1.34968 -0.971835 148.797 0.663115 49.8955 0.206821 1.83632 0.196374 16.807 -460.533 -0.176397 -149.804 -0.0899798 -9.27305 -0.0559402 -47.3967 5125.44 -85.3418 1672.69 -30.8148 -99.6686 -27.4955 534.633 3628.31 117.634 1228.76 41.6348 70.4434 41.0676 419.773 1656.58 4485.03 0.00700415 0.0116506 0.0145843 -0.130224 0.020183 0.115836 0.119166 0.0176364 0.042428 -0.0135706 0.0250871 0.502554 -0.0400744 0.182402 -0.247068 0.108544 -0.606939 -0.800321 -0.168634 -0.658196 -0.0666719 -4.70132 -0.928341 -1.63655 0.313043 -1.01123 -1.42882 -13.2976 -0.573541 -7.49549 -0.315454 1.52057 0.150247 0.530153 0.0495928 -0.114402 0.0467056 0.191313 16.2585 -0.863831 5.74225 -0.293132 -5.3244 -0.32324 2.12294 18.9437 16.6825 5.62623 4.77775 13.7306 5.78361 1.43774 -127.295 -17.3962 -43.724 -5.87738 5.19488 -5.612 -15.3698 17.2469 91.7998 0.175798 0.248637 0.889396 -1.84841 -0.185775 0.172008 3.12555 -0.092808 0.88204 -0.0821057 0.466625 10.7265 -0.0747228 3.0612 -0.179569 1.57206 -33.2413 -1.86925 -11.9305 -1.35223 -6.63433 -69.6301 4.76438 -23.2097 2.121 -14.0384 13.3083 -2.05609 1.81303 -2.01624 -0.701718 41.6775 -0.777603 12.4938 -0.230295 -0.683595 -0.236172 3.23715 347.067 -1.56482 104.648 -0.53298 -3.78639 -0.457886 27.5445 931.797 38.3688 327.126 11.9685 27.9087 13.2871 120.019 -1967.24 84.0722 -656.227 27.7047 31.9949 28.4282 -218.868 493.997 2301.96 -0.00369213 -0.0105951 0.0496323 0.100513 -0.858623 0.400918 -0.0648924 -0.0285715 -0.0229452 0.00419088 -0.0091374 -0.459225 -0.0854237 -0.17418 0.118014 -0.0963175 -1.89691 0.688349 -0.714492 0.178748 -0.536254 3.59009 -0.0912981 1.25935 -1.83224 0.770776 62.9539 4.00649 20.8172 3.06367 12.6674 -0.855403 -0.251764 -0.296964 -0.0877544 0.0357497 -0.0872846 -0.107709 -14.9281 -1.85274 -5.43584 -0.605022 2.55136 -0.595402 -2.13057 54.3738 -13.0425 19.727 -3.86047 -3.3304 -4.12239 7.66468 96.1722 -1.46569 33.2006 -1.16243 -32.5235 -0.897202 11.8525 -10.023 -65.9417 0.188941 0.268783 0.977036 -1.97741 -0.866678 0.556476 3.23893 -0.140961 1.01871 -0.0840683 0.64863 11.5671 -0.25194 3.74216 -0.0813698 2.35643 -39.6668 -2.16716 -14.0404 -1.23634 -8.29661 -74.5378 1.36943 -24.638 1.63592 -15.0899 63.1022 -1.86495 18.7475 -1.49354 9.76812 41.6425 -1.18784 13.3924 -0.37307 -0.688357 -0.381313 4.16009 373.346 -5.34511 122.094 -1.82006 -1.65392 -1.73103 39.2898 1207.83 45.7228 420.537 16.8184 27.4398 15.8429 150.834 -2107.26 16.4898 -699.275 6.72581 23.0749 5.69916 -230.964 475.905 2349.45 -1.13093 2.77096 1.87749 -3.79275 -3.5472 -2.81229 -19.6496 -2.60347 -7.17798 -1.95206 -5.20477 115.732 -2.98258 36.4051 -2.15942 21.4978 -80.0299 0.523323 -25.1752 7.20464 -12.7557 -149.104 -3.8562 -59.8502 -6.36183 -37.125 241.863 5.13675 62.9041 1.43317 34.2799 -256.055 -22.9797 -91.0444 -8.75689 -17.4369 -8.58551 -34.3098 3625.25 -60.8643 1164.11 -19.0759 -43.8127 -19.1389 358.899 2558.52 -4.68127 821.503 -3.94705 -145.848 2.78766 252.685 -4396.27 -122.615 -1676.81 -91.4719 -160.201 -81.3342 -716.228 -2965.93 165.19 -0.408746 -0.105056 -2.43419 -0.943322 -0.163785 2.27881 -7.26526 -0.0778615 -2.4056 -0.0592504 -1.47136 -4.51358 -0.0516724 -1.39072 -0.0871944 -0.908688 91.7189 -1.17974 29.1328 -0.823272 15.4032 -35.9193 0.928286 -10.2676 1.76924 -5.47625 11.4877 -1.60422 2.42513 -1.55649 1.08677 -96.8524 -0.732906 -32.1961 -0.293847 -0.691398 -0.198534 -10.696 -145.439 -1.11488 -46.0666 -0.359193 -1.94918 -0.309414 -13.9773 -2591.94 19.9251 -839.515 5.52928 10.8385 6.17924 -262.034 -1025.78 13.4093 -309.986 2.39733 30.2049 3.29684 -82.4437 -1147.67 -3709.15 0.0426161 0.0372343 0.314449 -0.578908 0.188596 -0.127543 0.754774 0.179186 0.200967 0.0358004 0.0541114 1.56089 -0.148687 0.254812 -0.583094 0.113341 -12.9416 -0.236741 -4.18081 -0.472992 -2.37064 -22.1986 -2.14341 -7.76092 -1.49702 -4.14503 -12.4994 -4.34975 -4.63239 -2.44006 -2.8268 10.0259 1.60371 2.90281 0.635453 0.342235 0.566919 0.673026 49.0754 -3.10701 10.8088 -0.946446 -12.204 -0.952688 -0.170803 399.474 5.70957 130.6 2.21206 10.6749 1.89965 41.7717 -638.413 -48.1404 -220.991 -23.534 -34.1429 -19.9427 -79.8791 118.379 454.007 -1.46841 3.03009 0.783131 -1.46976 -2.54058 -5.15917 -25.2779 -1.89545 -9.76966 -1.80568 -6.58288 126.279 -3.25395 40.725 -2.19888 23.8244 -34.2781 1.76012 -10.3205 1.74368 -4.78837 -56.2373 -12.2043 -22.6096 -9.21826 -16.2866 170.061 -6.45654 52.7576 -4.24818 32.0977 -326.361 -16.8401 -120.725 -6.74537 -16.2141 -6.704 -48.596 3946.99 -66.5909 1287.8 -20.6133 -44.4882 -21.3022 410.819 1125.28 -35.6593 351.734 -10.0403 -35.6272 -9.61008 102.512 -1613.85 -250.345 -614 -112.585 -187.901 -103.091 -258.529 -3745.43 -1620.35 0.0595813 0.0548219 0.444413 -0.908861 0.251292 -0.119718 0.984716 0.0335752 0.280255 -0.0382898 0.132523 2.35416 0.0561181 0.626027 -0.294321 0.262185 -19.6691 -0.42128 -6.48409 0.0111014 -3.83947 -32.8127 -1.61698 -10.5244 -1.15361 -5.79382 -17.6603 -3.82651 -7.02427 -2.67445 -4.79208 12.206 0.278444 3.67361 0.0971205 -0.305727 0.0906642 0.961729 75.8195 1.20821 21.8686 0.398141 -6.29064 0.415613 5.02046 652.897 9.86937 216.113 3.10671 0.557611 3.40389 71.0654 -888.48 -33.3907 -288.953 -12.0166 -25.0292 -11.7034 -91.6252 134.488 614.719 -0.172169 -0.246651 -0.84737 1.86426 0.0663664 -0.190227 -3.10625 0.166676 -1.05387 0.0890544 -0.584948 -10.4621 -0.08788 -3.48041 0.0667579 -2.09431 32.1714 2.2573 10.7643 1.66071 5.11262 71.2866 -8.46333 24.6441 -4.95427 15.3326 -4.53541 -0.211305 -0.988839 0.50525 -0.282102 -42.0319 1.46341 -14.2163 0.466963 0.738769 0.500305 -4.87435 -332.828 -1.95161 -110.819 -0.564749 1.31128 -0.680714 -36.8666 -916.071 -44.9037 -307.5 -15.922 -33.7145 -16.0504 -103.5 2044.43 -149.954 700.777 -49.5308 -86.0755 -49.503 246.49 -505.556 -2248.56 -0.0120645 -0.0337927 0.0535686 0.0520104 -0.430977 0.179492 -0.211716 -0.0992853 -0.0598128 -0.0850431 -0.0236997 -1.42119 -0.0162263 -0.414425 0.0257686 -0.198997 -2.18036 1.55755 -0.79294 1.29138 -0.585997 2.13674 -2.3227 0.783139 -3.19857 0.560234 28.1065 -0.0505594 8.82936 -0.00690951 5.04352 -2.78648 -0.876145 -0.83572 -0.325627 -0.753678 -0.294619 -0.214384 -44.8274 -0.341291 -13.7109 -0.119009 0.527729 -0.0777379 -3.75064 66.5589 -31.5284 23.5517 -10.491 -26.1069 -10.8906 8.77285 65.8374 -47.3481 23.5111 -19.321 -65.4015 -17.9902 8.88361 -32.5992 -203.031 -0.247596 -0.239423 -1.54779 0.882435 0.210415 0.890868 -4.18091 0.114549 -1.43012 -0.03463 -0.906706 -10.3446 0.0399722 -3.64333 -0.366143 -2.50232 65.4838 2.8513 21.2443 0.990355 11.8038 30.2315 -2.09388 9.88845 -2.26741 5.69103 -15.2012 1.02189 -7.71117 -0.25246 -5.58466 -52.949 0.955689 -17.9752 0.316277 -0.32424 0.341388 -6.23316 -335.214 0.832864 -116.016 0.388126 -7.97949 0.317977 -41.7188 -2077.86 -62.4679 -680.656 -20.9163 -24.6633 -20.4402 -218.615 776.782 -33.3431 256.333 -11.348 -36.3733 -10.2867 83.4996 -596.064 -2688.62 +29 0.787774 -0.832453 2.3433 3.38866 2.47718 -2.12554 13.9688 0.721125 4.40746 0.635216 2.77124 -35.957 -0.553473 -12.3326 0.0219744 -7.81362 -87.9566 7.54493 -30.1968 4.69221 -16.7468 130.559 8.94966 47.8274 8.72844 30.3796 -178.59 0.150961 -55.56 -0.227063 -32.1291 185.771 6.57125 59.7757 2.23118 5.84064 2.21474 18.4299 -1164.84 -12.1343 -395.943 -4.27654 0.156099 -4.09242 -137.208 2476.11 -133.968 843.12 -42.9097 -79.7617 -43.456 292.926 3772.65 183.451 1345.57 66.0796 182.47 70.7551 508.138 2196.06 3689.05 -0.0151568 -0.0136814 -0.109374 0.207902 -0.062249 0.0422023 -0.270201 -0.140958 -0.0951078 -0.287805 -0.0169745 -0.57495 0.266388 -0.306785 0.271866 -0.232085 4.38352 0.339664 1.46554 1.34917 0.793409 7.90613 5.91163 2.29003 4.5192 1.01038 4.18576 -5.63964 1.14956 -2.83769 0.769146 -3.61267 -1.26284 -1.2526 -0.424306 -2.57454 -0.472119 -0.444923 -18.1214 5.59167 -8.46411 1.67558 5.70566 1.72944 -4.40411 -131.764 -7.24658 -44.0359 -2.23145 -27.4198 -2.21943 -14.7284 225.492 114.318 68.9072 36.6423 87.3465 38.8828 18.6243 -42.9354 -164.977 -0.440186 0.18005 -2.03415 -1.79453 -1.88475 2.6415 -7.99217 0.323456 -2.80854 0.230762 -1.8359 7.76978 0.294285 2.57668 0.489138 1.46691 72.0753 3.4049 23.1353 1.97649 12.2715 -68.9678 -4.96154 -22.0689 -1.84101 -12.8372 136.016 -1.178 45.1137 -0.640822 27.384 -108.831 2.76956 -37.6016 0.977672 1.96442 0.920252 -13.4181 251.469 6.37649 83.5534 2.10658 10.5995 2.1618 27.671 -1915.36 -71.4266 -623.197 -24.2533 -41.9294 -23.4717 -197.88 -1987.94 -102.316 -645.667 -31.2815 -43.1524 -32.0186 -202.932 -1317.32 -3080.45 0.0106199 0.0185823 0.0213724 -0.182503 -0.0267455 0.178451 0.17735 0.0492865 0.0616054 0.152523 0.0285534 0.798307 -0.0534259 0.2664 0.543872 0.129449 -0.927646 -1.35359 -0.382293 -1.85113 -0.149344 -6.61874 -2.23317 -2.32957 -2.09169 -1.28407 1.83878 0.0895556 0.272359 0.651859 -0.122175 2.22128 0.411941 0.76156 0.140493 1.27586 0.134882 0.26955 25.7219 -1.14652 8.58357 -0.415787 11.6933 -0.447052 2.87603 30.1976 29.3991 11.6631 10.3921 40.2057 9.41308 4.93586 -180.028 -40.9378 -62.4492 -14.2897 -38.3488 -13.5496 -22.5348 24.7299 137.489 0.201762 0.279189 1.10774 -1.96294 -1.36689 0.654425 3.43269 -0.0841645 1.11544 -0.0801992 0.683331 12.043 0.0748104 3.69668 0.172118 2.11797 -46.0995 -2.01062 -15.9292 -1.39857 -9.15466 -70.8659 6.12673 -24.0358 4.12167 -15.5483 96.7665 -4.50737 30.014 -2.64608 16.5755 43.8017 -0.709681 14.3635 -0.233603 -0.652286 -0.233451 4.62686 389.611 1.62514 123.061 0.546761 3.81577 0.519443 36.4429 1438.85 44.0743 492.271 15.9465 31.7555 14.9251 172.195 -1918.79 100.964 -647.654 31.3553 67.5289 32.0035 -221.402 496.815 2468.28 -0.00865298 -0.0241852 0.0388484 0.0243192 -0.246474 0.0988793 -0.153844 -0.119768 -0.060584 -0.12363 -0.0420913 -1.04338 -0.195364 -0.387466 -0.21159 -0.248246 -1.45196 2.88357 -0.450502 2.47072 -0.216032 0.916113 -2.78915 0.294772 -3.05648 0.140857 17.6565 -0.048649 6.26205 -0.00314926 3.99047 -2.05142 -1.06703 -0.767587 -0.341185 -1.1013 -0.365769 -0.310811 -33.7596 -4.21869 -12.1141 -1.36271 -4.57259 -1.42381 -4.60185 40.7005 -53.7367 12.9691 -17.4944 -46.0565 -17.9287 3.9546 25.8827 -52.4596 8.43434 -17.0806 -57.4646 -17.6192 2.67083 -24.3151 -154.036 -0.434144 0.0859458 -2.23068 -1.62996 -1.43627 2.71545 -7.63044 0.105783 -2.73097 0.102145 -1.83021 3.72515 0.145911 0.837763 0.304256 0.262418 85.2549 1.70099 27.4837 1.3121 14.3981 -58.2185 -4.18911 -20.3663 -2.69477 -12.7213 105.307 -0.308685 34.814 -0.274256 21.1485 -100.584 0.849602 -35.2083 0.328191 0.770714 0.281725 -12.8497 121.094 3.17408 31.6301 1.04505 6.64388 1.0358 4.65784 -2443.78 -37.5219 -798.162 -13.1248 -28.9125 -12.2406 -255.495 -1559.57 -77.4849 -537.398 -25.1188 -51.3392 -25.6274 -190.625 -1178.56 -3295.98 -0.00827087 -0.0251141 0.126224 0.241349 -2.16275 1.03481 -0.141783 -0.0362648 -0.0264692 0.00684321 -0.00211272 -1.08079 -0.256423 -0.251266 -0.0460984 -0.0653564 -5.12459 0.621833 -1.87062 -0.283041 -1.06871 9.09757 1.88716 3.43492 -0.211029 2.13124 157.468 0.568588 52.6205 1.18691 32.7897 -1.82289 -0.311726 -0.430899 -0.108794 0.0572448 -0.0986812 -0.0202593 -34.8842 -5.52472 -9.29092 -1.935 -1.00099 -1.83886 -1.50483 156.041 -12.3994 55.481 -4.5242 6.04826 -5.06959 20.5874 257.197 36.7054 93.411 13.0274 -3.03047 12.3672 36.3974 -20.8327 -145.049 0.48204 0.0903367 3.04217 1.46227 -1.10726 -2.48515 8.37534 0.45645 2.71805 0.168986 1.5701 3.773 0.102326 1.17285 0.411545 0.660483 -129.676 5.98859 -43.8732 4.24926 -26.0468 57.4859 -7.50184 16.0732 -3.98368 9.20527 75.4978 1.1328 23.142 0.276834 12.9539 109.14 4.11983 35.8399 1.4556 1.67204 1.42149 11.5681 118.188 2.1832 37.6591 0.631126 8.6361 0.552249 11.5487 4145.68 -117.148 1396.78 -39.794 -78.081 -39.7996 475.599 1694.95 -129.41 508.857 -52.8492 -64.7529 -49.3724 128.753 1264.18 3937.24 -0.085839 0.51176 0.260179 -4.58814 -10.8866 6.35652 -1.52575 0.311388 -0.556953 -0.23088 -0.351027 21.9869 -0.316256 6.35369 0.347075 3.4773 -9.80341 2.38524 -1.829 -1.07002 -0.479226 -174.704 -4.30313 -60.1446 0.167974 -38.9397 763.572 0.835861 246.654 7.34825 144.513 -20.3396 2.75879 -7.22141 1.16409 -2.0865 1.0226 -2.59331 708.475 -6.77002 215.362 -2.31262 7.82644 -2.31395 58.013 277.04 -44.6914 65.5252 -9.81778 20.6582 -9.74896 5.15664 -4989.22 -102.666 -1702 -42.4909 -13.7241 -36.0259 -593.23 -241.018 1032.53 -0.589434 0.529493 -1.89719 -2.457 -2.56716 2.17438 -10.4395 0.284221 -3.86581 -0.0718398 -2.54693 22.1968 -0.0891795 7.06114 0.689781 4.11669 78.0817 1.65129 24.55 -1.25941 13.3936 -94.2151 -9.61313 -29.98 -7.16236 -18.9723 170.141 -8.06361 58.4131 -4.67102 35.9167 -138.67 2.28289 -49.7683 1.02488 -0.984782 0.797757 -18.9216 697.88 -1.73366 225.76 -0.585611 14.7131 -0.551908 70.6 -2410.18 -39.0356 -774.083 -10.8506 20.2357 -12.1692 -238.336 -2709.55 -214.212 -881.201 -64.422 -160.415 -64.1518 -274.226 -1637.33 -2845.8 0.0930982 0.0602983 0.827649 0.690679 -0.801773 -0.930308 1.60264 0.769133 0.49713 0.197813 0.291457 2.51293 -0.609141 0.918475 -0.458609 0.576754 -36.2267 8.29691 -12.8114 2.23141 -8.09634 26.4274 -18.2948 9.75664 -9.98808 5.31724 53.6691 -0.206493 18.0465 -2.58956 10.521 20.6915 6.65344 6.60163 2.48613 1.74525 2.36153 1.986 78.5446 -12.6688 27.8785 -4.12464 -9.52977 -4.25217 10.4336 1189.25 -178.556 413.402 -58.8307 -46.1573 -60.1828 149.258 758.394 -342.083 271.925 -130.854 -185.663 -117.411 104.119 237.463 882.037 0.165169 0.253496 0.739205 -2.07202 -0.564165 0.720293 2.72978 -0.0455447 0.928231 -0.0521771 0.549671 10.8857 0.0776949 3.64067 0.0652432 2.06428 -32.7162 -1.12518 -10.9889 -0.749319 -6.30501 -74.8064 7.04543 -25.4889 3.81133 -16.6667 39.6483 -1.18352 11.425 -2.80356 5.76971 33.8369 -0.373617 11.4343 -0.122939 -0.40155 -0.133667 3.91994 350.589 1.68343 117.136 0.536549 1.53371 0.497326 39.2593 1085.98 25.8089 363.975 9.00752 17.918 8.54498 122.507 -2025.56 117.602 -685.752 35.9968 59.2142 37.856 -235.267 372.821 2001.8 0.0245422 0.0219447 0.178164 -0.335493 0.103036 -0.0700416 0.442786 -0.194367 0.115783 -0.195573 0.036195 0.930825 -0.00989122 0.37772 -0.0423159 0.23358 -6.76422 0.538037 -2.44579 0.870812 -1.34543 -12.8288 3.59565 -3.70665 1.98353 -2.21372 -7.04138 -1.10699 -2.51593 0.74983 -1.81078 5.99151 -1.74764 1.71577 -0.585908 -1.75504 -0.633645 0.385501 29.612 -0.201964 11.3032 -0.093173 -0.888151 -0.074784 4.71712 192.609 -9.78193 68.1187 -3.22531 -16.0705 -3.06602 25.2844 -367.916 66.6122 -112.187 25.25 36.3676 24.546 -30.1581 72.0653 274.911 -0.32372 -0.0598541 -1.83115 -0.742857 -1.13872 2.21794 -5.68082 0.125169 -1.99527 0.0644956 -1.36438 -2.51724 0.0144806 -1.58288 0.19981 -1.50024 74.5318 0.928593 24.4916 -0.44085 14.0175 -30.5187 -1.64118 -8.07732 -1.84816 -4.29549 74.2626 -0.909453 23.2974 -1.5346 13.5869 -74.7677 0.964476 -25.8494 0.310562 0.365079 0.40149 -9.21054 -79.399 0.304355 -42.1344 0.08627 4.17659 0.12721 -24.4646 -2275.2 -24.6883 -751.884 -8.43462 3.01841 -6.63134 -246.183 -940.347 -38.9049 -271.96 -13.418 -42.2739 -12.0536 -64.3789 -874.712 -2705.75 -0.0312796 -0.0522882 -0.0619546 0.573993 -0.101595 -0.510775 -0.528186 -0.0426152 -0.161281 0.0355907 -0.0942289 -2.25918 -0.172295 -0.671973 0.281283 -0.390739 2.62116 0.174602 0.885323 0.0559208 0.474191 19.6646 -0.655896 6.51863 -1.36243 4.0465 7.33959 -6.17009 2.08388 -1.97727 1.34902 -6.68921 -0.361246 -2.10715 -0.132164 0.296467 -0.129023 -0.621146 -73.2083 -3.72882 -22.6647 -1.30759 6.06139 -1.2669 -6.38952 -83.1718 -3.77965 -27.9847 -0.731548 -1.33158 -0.797875 -9.50194 505.269 -9.59334 168.218 -3.63405 -21.7334 -3.01802 56.0058 -75.3025 -407.547 +30 0.756432 -0.794873 2.23648 3.21881 2.56026 -2.10274 13.413 0.790035 4.5683 0.600913 2.86693 -34.3337 -0.213536 -11.0073 -0.203257 -6.88499 -83.947 6.73194 -28.4611 5.60867 -16.3038 124.015 10.6856 45.6073 10.3349 28.9865 -184.579 -1.8464 -57.8644 -1.09351 -33.4472 178.38 7.17514 60.3782 2.5635 5.5282 2.50512 20.7294 -1112.26 -4.7845 -361.471 -1.48807 -4.69385 -1.55081 -114.207 2363.23 -119.058 797.945 -36.9438 -97.3398 -38.368 272.858 3583.55 216.339 1281.54 74.6211 212.698 80.5899 487.318 2108.68 3557.42 0.0174906 0.0157879 0.126297 -0.240057 0.0717803 -0.0485614 0.311806 0.256167 0.100832 0.445027 0.0140713 0.663475 0.0830982 0.271131 0.348505 0.174652 -5.06178 -0.756243 -1.71623 -1.44392 -0.923096 -9.12893 -4.05951 -2.65658 -3.69071 -1.06749 -4.82666 -2.4636 -1.39008 -1.22029 -0.839997 4.16893 2.29075 1.36596 0.787255 3.97735 0.823055 0.432088 20.9116 1.75268 8.02564 0.740437 7.33073 0.768175 3.40435 152.151 15.6626 51.3289 5.47792 29.3779 5.04628 17.5057 -260.368 -79.398 -79.7999 -28.3837 -71.813 -27.9274 -21.5223 49.5465 190.379 0.619896 -0.270855 2.96014 2.80172 0.961008 -3.03523 11.255 0.0474177 3.83089 0.18684 2.42984 -11.6883 0.0882912 -4.0787 0.164985 -2.6451 -104.886 -0.301689 -33.2716 -0.116531 -17.4344 107.676 4.0691 36.2657 2.38883 21.0769 -69.3528 -2.27353 -23.0867 -1.2694 -14.2681 153.263 0.665399 51.8248 0.121069 1.87992 0.208327 17.7672 -378.293 1.86473 -130.062 0.62738 3.49132 0.637713 -46.0259 2787.28 21.5041 899.885 2.33759 12.1247 4.9169 280.937 3103.67 89.0807 1042.84 25.824 58.0433 26.5506 352.1 1855.13 4276.56 0.00842103 0.0225764 -0.028921 -0.106836 0.551583 -0.240398 0.140629 0.0258644 0.0472594 0.0920259 0.0374936 0.9699 0.0798245 0.33396 0.443412 0.249726 1.25529 -0.348371 0.496186 -0.708198 0.299107 -3.87457 1.04887 -1.32553 0.262803 -0.927042 -37.9218 0.288183 -11.6457 0.246398 -6.771 1.76136 0.216285 0.590597 0.066225 0.770238 0.0719893 0.199221 31.2507 1.71598 10.6498 0.557035 9.53769 0.605906 3.71006 -40.8634 7.52867 -15.3238 2.7368 15.3255 2.76164 -6.23186 -105.387 18.7599 -35.8649 7.98478 4.51977 7.44406 -12.5421 19.6095 132.509 -0.199416 -0.27662 -1.08325 1.95386 1.21075 -0.597685 -3.39278 0.0780136 -1.1825 0.148135 -0.767872 -11.9322 -0.0814325 -3.99008 0.294159 -2.46928 45.0802 2.50023 15.4149 2.20454 8.71038 70.5382 -6.73414 24.4755 -4.32219 15.3111 -85.7132 7.4582 -26.9376 5.924 -15.738 -43.2924 0.657429 -14.8774 0.22085 1.23055 0.212512 -5.26626 -386.027 -1.76786 -128.99 -0.617789 6.24176 -0.611245 -43.2878 -1407.03 -54.2127 -478.013 -18.3165 -48.4675 -18.9283 -165.006 1909.92 -111.973 654.602 -35.2845 -71.1803 -36.257 230.101 -491.039 -2441.7 0.0232197 0.0391125 0.0435294 -0.417672 0.0715606 0.37738 0.412828 0.0673512 0.144394 0.00923078 0.0869526 1.68736 0.177965 0.591921 -0.120111 0.36522 -1.62692 -0.575921 -0.486788 0.175858 -0.0931193 -15.7339 0.654253 -5.27718 1.90291 -3.34082 -5.12635 -0.323112 -1.33404 -0.30702 -0.64748 5.50484 0.604991 1.89816 0.227883 0.0881728 0.224828 0.675831 54.5962 3.84621 18.8427 1.32811 -2.57719 1.34932 6.72062 45.6046 10.9308 14.1955 2.38017 -3.1572 3.23553 4.11785 -444.525 11.0427 -148.898 4.28018 34.0442 3.44925 -50.1562 65.248 325.431 -0.562085 0.129993 -2.98561 -2.36991 -0.431485 3.00032 -9.87911 -0.15801 -3.36426 -0.00992162 -2.1353 5.63428 -0.135168 2.4636 -0.00329147 1.70234 114.108 -1.24175 35.9119 0.180917 18.7945 -84.6477 -2.19374 -28.4366 -2.35959 -17.3451 31.6363 -5.63354 10.986 -2.58471 8.14633 -130.225 -1.49217 -44.0768 -0.434426 -0.251522 -0.522136 -15.1116 183.155 -2.91117 73.77 -0.934294 0.00458542 -1.01806 33.2671 -3270.83 17.0151 -1051.6 4.98065 -8.59506 5.82432 -325.018 -2267.56 -43.0631 -760.369 -14.4373 -46.8121 -13.5977 -256.215 -1525.88 -4204.63 0.000246733 0.000658091 -0.00279953 -0.00629084 0.0498741 -0.022644 0.00422962 -0.0244222 0.0100322 -0.0719874 0.0103022 0.0283211 0.0545356 0.0395092 -0.181177 0.0276372 0.113659 1.30045 -0.209204 2.01848 -0.331513 -0.237131 -2.40583 -0.0781196 -0.474824 0.020934 -3.6313 1.65061 -2.80678 -0.78313 -2.58155 0.0543797 -0.209302 0.0920747 -0.0600736 -0.61698 -0.071764 0.0813126 0.914104 1.17366 0.951929 0.437116 -3.89826 0.405671 0.754201 -3.46083 -26.4035 3.85843 -9.3433 -40.981 -8.78042 4.52683 -6.70392 -45.3731 -2.21969 -14.7564 -8.97383 -15.1638 -0.725946 0.621469 4.039 0.310992 0.079021 1.83169 0.61402 1.0236 -2.20452 5.40342 0.0981028 1.89376 0.07769 1.2946 3.30039 0.381477 1.88797 0.230354 1.59429 -78.0777 1.82354 -26.6061 2.09975 -15.7628 24.1389 2.84765 7.37435 1.66439 4.37875 -69.7931 0.642905 -21.9236 0.958032 -12.7707 70.4124 0.951917 24.3403 0.286656 0.806529 0.30517 8.58853 103.383 8.0069 50.9437 2.75251 4.84705 2.80843 27.8676 2496.11 -32.5507 845.048 -11.3819 -37.2356 -12.059 290.316 711.725 63.5538 225.96 20.245 38.4065 19.9603 68.4409 815.599 2605.52 0.783506 -1.95585 0.0730175 7.10478 11.6669 -4.03102 13.9265 1.25255 4.30222 1.8224 2.31676 -84.0301 0.00438765 -28.6983 0.453721 -18.0133 -2.75126 12.2411 -2.09697 10.6715 -0.946915 270.532 14.919 93.3953 9.38029 62.0964 -818.304 8.84794 -264.745 3.2583 -156.676 185.652 11.2102 58.9695 3.93744 16.5121 3.80968 17.7367 -2707.66 0.00366946 -917.93 0.0272146 8.33006 -0.0219143 -316.354 77.7494 -230.55 48.2252 -78.4171 -200.908 -73.7833 30.4425 7725.86 316.154 2640.53 116.059 204.793 110.707 924.537 2199.92 -210.446 0.607421 -0.54533 1.95754 2.54073 2.55808 -2.19531 10.758 -0.0392422 3.7409 0.435149 2.41905 -22.8607 0.482219 -7.67246 0.134414 -4.72882 -80.5655 -0.465234 -26.9216 2.22798 -14.5861 97.4257 10.7293 30.8215 8.29836 19.2373 -169.539 8.55117 -58.3936 5.02731 -36.2364 142.902 -0.106336 49.1362 -0.321035 4.21271 -0.109117 17.4139 -718.754 9.96787 -240.899 3.14674 2.55469 3.3518 -81.2476 2486.85 14.7895 831.44 2.94148 -39.9865 4.42435 279.043 2801.88 236.631 907.776 69.6191 182.982 69.7278 280.563 1687.29 2933.69 0.0151598 0.0137846 0.109356 -0.211588 0.0620275 -0.0405099 0.260969 0.169294 0.126501 0.332201 0.0665073 0.574475 -0.16333 0.254181 0.542028 0.209857 -4.78659 -0.331959 -1.48807 -0.962805 -0.863884 -8.096 -5.49731 -3.02952 -3.09303 -1.34444 -4.152 1.70584 -1.55328 0.812608 -0.997549 3.36934 1.46258 1.46705 0.546155 2.86628 0.59946 0.72101 17.9559 -3.39787 7.29449 -1.06491 11.3005 -1.10152 3.32675 157.134 7.6646 50.1428 2.46573 21.4251 1.80053 15.1373 -232.333 -107.599 -84.0803 -40.235 -60.8359 -38.9579 -32.5643 38.6677 155.873 -0.166525 -0.255275 -0.752116 2.08206 0.666956 -0.768092 -2.7522 0.0421429 -0.986929 0.133697 -0.663566 -10.962 -0.0766959 -3.88827 0.367447 -2.58384 33.2876 1.28716 11.4685 0.865487 6.81864 75.1687 -6.08384 24.9595 -3.25629 16.0788 -46.8723 2.44744 -14.2082 4.22041 -7.61865 -34.1147 0.345483 -11.9503 0.11687 1.07495 0.117339 -4.36813 -353.049 -1.66208 -122.726 -0.563442 7.75567 -0.538505 -44.2648 -1104.95 -29.4092 -376.698 -9.90998 -20.5121 -9.95881 -131.155 2035.37 -100.197 677.287 -30.5328 -49.1484 -32.2477 224.75 -375.881 -2017.35 -0.113498 -0.0718679 -1.0048 -0.849019 0.958459 1.1362 -2.04772 -0.273109 -0.752647 0.110344 -0.449729 -3.04841 1.05719 -1.05637 0.80961 -0.708175 38.1486 -3.6569 12.7719 0.724521 8.67414 -32.4653 18.8462 -9.98079 10.257 -5.71495 -65.5001 1.43548 -21.3841 1.55868 -12.8131 -27.7084 -2.49017 -9.89409 -0.960993 0.952827 -0.854329 -3.75206 -96.9778 22.3958 -33.1864 7.69905 17.1401 7.64414 -11.6338 -1086.27 66.9848 -364.776 22.8554 -16.3494 22.5006 -124.147 -931.071 354.925 -295.389 123.671 192.169 119.331 -87.8697 -333.274 -1169.13 -0.529389 -0.0337462 -3.32485 -1.99249 1.35948 2.79106 -9.29002 -0.167878 -3.19376 0.0160989 -1.92036 -1.41924 -0.0337725 -0.702341 0.224134 -0.515869 135.329 -1.94101 45.1707 -1.82866 26.4694 -81.8573 4.28858 -23.2789 0.611004 -13.0556 -88.6596 1.90487 -25.872 2.77919 -14.8391 -122.27 -1.69182 -41.6654 -0.566917 -0.187158 -0.530387 -14.5245 -44.7658 -0.710253 -19.7583 -0.241098 4.69899 -0.239963 -10.0077 -4131.12 28.9879 -1379.47 9.4365 26.4055 12.5793 -461.555 -2522.2 74.1654 -762.604 31.4516 0.990478 28.07 -201.716 -1430.44 -4217.13 -0.00486043 -0.00822118 -0.00967113 0.0874596 -0.00701499 -0.0802888 -0.082073 -0.0486367 -0.0420537 -0.0895425 -0.0312402 -0.355207 0.0509662 -0.177312 -0.146666 -0.130188 0.409164 1.61579 0.181203 2.33999 0.0949782 2.9963 1.81144 0.573936 1.65268 0.146577 0.506791 3.38053 0.775399 2.41437 0.571525 -1.03941 -0.410864 -0.470891 -0.135141 -0.756632 -0.147836 -0.240497 -11.5104 1.09998 -5.11159 0.318195 -3.17084 0.328939 -2.56314 -12.9831 -34.1937 -5.27811 -11.6158 -49.5232 -11.3477 -2.41274 76.9881 31.2795 18.4488 10.5568 28.5543 10.2782 1.46824 -11.701 -63.6238 +31 -0.703038 0.734878 -2.06228 -2.94757 -2.66241 2.06833 -12.4663 -0.706564 -4.16342 -0.47185 -2.76482 31.7423 0.312399 10.1045 0.522272 5.90679 77.4084 -6.51946 27.2221 -5.22937 15.5279 -113.565 -8.70599 -42.8368 -8.32362 -27.4873 191.944 2.26383 60.5709 1.54971 34.9115 -165.789 -6.42304 -55.3856 -2.27141 -4.36977 -2.22455 -18.547 1028.31 6.9066 332.633 2.21938 11.5607 2.17015 104.059 -2179.16 115.638 -754.146 37.6815 90.8382 37.6583 -270.094 -3281.58 -177.32 -1194.21 -63.3176 -172.807 -68.6262 -465.76 -1959.84 -3319.51 -0.104389 -0.0662947 -0.92647 -0.784129 0.880788 1.05081 -1.86094 0.0143359 -0.687744 0.0960036 -0.41853 -2.78599 -1.80568 -0.876084 -0.687649 -0.526684 37.1315 -1.90814 11.8398 -1.14992 7.73654 -29.819 -7.854 -9.6997 -6.53554 -5.23948 -59.2261 -13.2041 -19.8665 -6.28798 -11.6926 -24.8813 0.0836319 -8.91852 0.197072 0.792499 0.137804 -3.39816 -87.8096 -37.969 -28.1864 -12.9472 -14.4822 -12.8726 -8.65962 -1116.13 34.5107 -361.504 13.8521 19.7954 11.7509 -113.517 -850.474 -156.556 -280.096 -70.5003 -129.616 -60.7387 -90.8337 -295.706 -1042.98 -0.588542 0.247725 -2.77691 -2.5818 -1.21288 2.94652 -10.6858 -0.126621 -3.73048 -0.171425 -2.35723 10.6902 -0.0304395 3.4139 -0.0495974 2.11938 98.3933 -1.40707 31.0297 -0.716626 16.2042 -99.2243 -1.34288 -33.0264 -0.559654 -19.4062 87.5296 -5.1791 29.6518 -3.04605 18.0129 -145.511 -1.37254 -50.051 -0.362929 -1.73068 -0.440968 -17.7327 345.988 -0.61992 112.126 -0.204914 -1.00749 -0.196913 35.203 -2614.75 9.76912 -840.951 6.24883 3.25847 4.72243 -260.262 -2860.05 -35.8388 -953.44 -6.54295 -21.9409 -8.25824 -316.858 -1761.3 -4093.79 -0.0592084 -0.102786 -0.0971742 1.00611 -0.106405 -0.941827 -0.988768 -0.0360882 -0.345029 -0.0492042 -0.203123 -4.41576 -0.181466 -1.5916 -0.260261 -0.946188 4.21775 0.151167 1.10159 0.0499504 0.418756 36.4881 0.0823127 12.2025 -0.307577 7.67001 7.3154 -3.41731 2.48245 -2.91155 1.29957 -12.3842 -0.303582 -4.25894 -0.0992492 -0.42373 -0.0994629 -1.5076 -142.278 -3.90396 -50.0147 -1.26579 -5.64983 -1.321 -18.4275 -137.3 -3.38703 -39.2134 -0.972743 -1.23131 -1.35196 -8.74804 992.467 3.9361 332.667 1.59347 -3.26365 1.0418 111.795 -137.875 -764.094 -0.182288 -0.254965 -0.94461 1.85464 0.378172 -0.221718 -3.10136 0.0742905 -1.09371 0.0766391 -0.716582 -10.9981 -0.0623987 -4.02832 -0.0396915 -2.65631 39.3107 2.286 12.2202 1.94265 6.42828 66.9559 -7.25484 23.2632 -5.0787 14.6884 -26.772 5.25738 -6.0045 3.65065 -2.99236 -39.5739 0.626292 -13.7082 0.205717 0.624892 0.210337 -4.90932 -355.806 -1.35644 -126.454 -0.475002 -0.950642 -0.46044 -47.3052 -1226.96 -49.475 -391.411 -17.2806 -42.6859 -17.0569 -119.201 1812.93 -121.859 621.912 -38.7013 -85.1833 -40.1808 218.857 -448.862 -2238.54 -0.000679693 -0.00115133 -0.00128907 0.0121424 -0.00145497 -0.0111377 -0.0120844 -0.0678996 -0.0156578 -0.0405648 -0.0121985 -0.0496697 -0.277082 -0.0261828 -0.187709 -0.0225591 0.0481792 0.370605 0.0658647 -0.211164 0.051553 0.457408 -1.02904 0.394923 -1.02693 0.272683 0.104229 5.88192 0.163397 2.99101 0.174945 -0.161139 -0.603785 -0.157181 -0.22707 -0.360785 -0.214405 -0.124871 -1.60711 -5.97706 -0.743593 -2.08242 -4.0494 -2.00131 -0.390807 -1.35053 -6.93068 -1.38184 -1.89566 3.94231 -2.02222 -1.10513 12.923 -19.3448 8.87753 -6.38171 -19.2901 -6.25226 6.02929 -1.90996 -9.54797 -0.503574 0.102343 -2.61464 -1.98172 -0.997603 2.8454 -8.85074 0.0565472 -3.13843 -0.00259051 -2.01417 4.43587 0.0987566 1.08583 -0.152209 0.711123 99.9294 2.07695 31.4143 1.94445 16.3262 -70.7825 -2.12391 -24.1755 -1.28076 -14.7123 73.1439 3.70232 24.4153 2.24795 15.0807 -116.669 0.404125 -40.5816 0.208475 -0.169991 0.180365 -14.6619 144.198 2.15447 39.5769 0.739657 -3.23883 0.798443 7.35236 -2864.42 -45.5698 -920.258 -14.9034 -41.6572 -14.3154 -283.71 -1896.14 -41.1796 -642.907 -14.915 -26.7801 -13.7233 -221.328 -1367.04 -3814.21 -0.00484819 -0.0132675 0.0587912 0.126901 -1.03737 0.476899 -0.0831102 -0.0390183 -0.0323422 -0.0519024 -0.0255308 -0.570971 -0.144124 -0.207175 -0.229393 -0.160885 -2.38687 0.671273 -0.67132 0.470507 -0.318107 4.7835 -0.637958 1.46985 -1.32324 0.992778 75.53 -1.24309 25.1451 -0.879659 15.8437 -1.06854 -0.334958 -0.396808 -0.113077 -0.445696 -0.115809 -0.163118 -18.4289 -3.10496 -6.50992 -1.0504 -4.94078 -1.06233 -2.43906 72.6787 -13.5224 21.7823 -4.31316 -9.41012 -4.40982 5.79849 135.234 -11.4257 42.7785 -3.46875 -24.4416 -3.87184 12.7246 -12.2116 -80.4278 0.408746 0.105056 2.43419 0.943322 0.163785 -2.27881 7.10186 0.192262 2.11744 0.147721 1.2563 4.38779 0.284886 1.3519 -0.0882583 0.554453 -103.76 2.94839 -34.9298 2.77722 -20.659 37.0847 0.668336 11.6218 -0.48974 5.98943 -11.1676 0.919707 -3.59957 1.00604 -3.35352 92.5449 1.80124 28.7631 0.497266 1.45628 0.528483 8.15 137.445 6.00314 43.5437 2.20175 -1.79448 2.08133 12.9198 3317.16 -54.4477 1113.89 -20.6502 -49.2023 -19.8545 377.005 1093.43 24.7809 352.894 13.7515 -0.88409 6.71154 107.539 1071.96 3428.27 -0.290171 0.242945 -0.929065 -1.42204 -2.50693 1.62299 -5.15765 -0.691578 -2.00096 -0.168108 -1.01931 10.4377 0.0996321 3.80974 0.343219 2.46323 35.0066 -3.50882 11.7516 -1.10866 7.85262 -54.1475 3.02066 -12.3192 -8.62559 -8.8711 175.833 -1.09359 64.5633 0.0483307 40.7744 -68.7561 -6.1753 -25.4621 -2.26888 -1.61103 -2.22317 -10.2704 336.331 2.15152 119.283 0.741486 7.5489 0.68712 44.4982 -989.273 65.227 -332.335 20.3299 19.1038 20.1707 -112.451 -1546.35 51.0813 -407.153 35.6019 -169.465 27.1436 -62.0101 -814.738 -1555.66 0.87987 -0.860763 3.02677 4.19802 1.63717 -2.61219 15.5834 0.318598 5.11768 0.468459 3.29191 -36.0839 0.0492588 -13.05 0.107388 -8.20153 -124.572 3.34054 -40.0021 4.17978 -21.4471 160.976 11.2408 49.7401 10.0683 30.8188 -108.505 11.1461 -40.1476 5.60683 -26.762 206.998 3.17069 68.5087 0.775811 4.66881 0.993197 22.3245 -1134.5 0.812088 -399.937 0.391037 1.83627 0.335739 -148.157 3845.2 -60.6776 1252.16 -21.8133 -76.9494 -20.6303 397.224 4629.53 266.607 1477.17 69.6888 232.492 74.2994 441.151 2444.1 4016.69 0.0246353 0.0224017 0.178291 -0.344869 0.100397 -0.0648146 0.424084 0.0719876 0.165849 0.0944959 0.0549015 0.93359 -0.604071 0.373721 -0.566228 0.20747 -7.80391 -0.019838 -2.54403 -0.722931 -1.45212 -13.1957 -3.84862 -4.80586 -2.1758 -2.58152 -6.72037 3.99442 -2.88775 2.54763 -2.10185 5.47531 0.628431 2.04213 0.27972 0.824627 0.285722 0.842412 29.1805 -12.5783 11.0344 -4.04459 -11.7889 -4.27261 4.55413 256.186 1.08563 84.3321 0.229401 16.3984 0.403933 27.4617 -378.681 -77.5856 -134.518 -31.8319 -44.3347 -29.8033 -50.7201 62.8365 253.303 0.164337 0.252384 0.731702 -2.06563 -0.505005 0.69184 2.71605 -0.0409954 0.883415 -0.0405833 0.530763 10.8379 0.0759505 3.4561 0.0468548 1.99047 -32.3841 -1.28008 -10.1885 -1.25853 -5.72627 -74.5756 7.88252 -25.6365 4.14121 -16.4777 35.4907 -0.62881 10.2718 -1.20361 5.29892 33.6666 -0.336037 11.045 -0.112479 -0.305892 -0.119892 3.5616 349.051 1.64591 113.002 0.557869 1.13831 0.511541 35.4271 1074.96 29.2274 345.038 10.0134 29.173 10.0634 106.25 -2019.31 132.742 -687.72 41.1022 65.1985 44.0962 -238.584 370.944 1992.2 -0.0155511 -0.0139033 -0.112561 0.21201 -0.0655428 0.0449855 -0.280571 -0.0636485 -0.054009 -0.19097 -0.00734413 -0.589735 -0.504258 -0.198817 -0.87594 -0.112653 4.27352 0.318424 1.65264 1.08705 0.973246 8.10697 -0.440499 2.21587 0.153853 1.06889 4.47913 0.875297 1.78419 0.597924 1.2353 -3.79651 -0.577796 -0.91258 -0.165251 -1.72856 -0.145518 -0.0595077 -18.761 -10.6995 -6.30253 -3.58595 -18.5832 -3.65289 -2.12867 -121.687 -6.3174 -45.0755 -2.46416 -20.9264 -2.91025 -18.0641 232.499 -7.07339 68.4766 -6.05366 3.92488 -5.12429 16.3098 -45.6641 -174.191 0.388568 0.0750576 2.20268 0.952086 0.737138 -2.29669 6.81881 -0.114774 2.07605 0.167663 1.16137 3.15664 0.0109376 0.665353 0.573088 -0.0797057 -89.654 -1.63982 -29.5555 0.102935 -17.1347 39.1144 1.71788 10.609 1.37262 5.06087 -48.073 2.03791 -15.9576 1.83724 -10.4993 89.7453 -0.846464 28.2294 -0.331897 1.71217 -0.402802 8.24238 99.5671 0.230178 25.0885 0.0770626 12.0823 0.107797 2.72797 2736.83 40.3374 906.366 14.2644 5.06644 11.6924 298.134 1205.2 41.9432 353.832 15.1206 33.7197 12.2694 86.3247 1049.94 3258.17 0.00579165 0.0162293 -0.0255596 -0.0215462 0.184283 -0.0746098 0.0977976 -0.0292734 0.0333997 -0.0161345 0.0187526 0.701208 -0.24933 0.235015 -0.215775 0.134945 1.08137 0.00423357 0.381668 -0.532591 0.294175 -0.738155 1.6137 -0.257946 0.572099 -0.147628 -13.3133 -0.00375476 -4.21089 -0.0136858 -2.439 1.23856 -0.246887 0.420018 -0.0815958 -0.135478 -0.0815527 0.145715 22.7225 -5.38424 7.60603 -1.78109 -4.65671 -1.8185 2.56186 -34.3129 -0.12509 -11.8926 -0.227524 11.2051 -0.170115 -4.27642 -18.9665 27.5804 -6.54148 9.53093 9.7396 9.37672 -2.30986 13.9428 95.6268 +32 0.0921567 0.16063 0.162342 -1.57119 0.0864317 1.44229 1.63412 0.121243 0.504194 0.0372485 0.273726 6.93823 0.370707 2.09393 0.140576 1.13518 -6.09354 -0.886584 -1.67837 0.633691 -0.5079 -60.5352 -0.636649 -20.9893 0.527202 -12.2761 -6.23121 4.93565 -0.503292 4.69244 0.104213 21.7322 1.09574 6.89165 0.380669 0.354673 0.36399 2.05371 224.768 8.04107 70.2296 2.74718 3.09747 2.65474 20.2282 171.542 17.1678 50.6476 5.64171 -11.3179 6.14621 12.7599 -1749.23 -17.3853 -601.035 -5.0217 3.51445 -5.38849 -213.605 256.903 1307.59 1.09127 -2.16584 -0.412574 1.2674 2.82846 3.18141 19.4541 0.879128 7.48594 1.31658 5.02434 -91.0179 2.11411 -29.0861 1.02628 -16.6826 16.5353 -1.76958 4.99708 -1.70208 2.40022 48.1971 7.77814 20.6468 6.68655 14.9064 -190.192 3.61308 -61.6874 1.63554 -36.1642 260.107 8.29768 95.8748 3.08878 12.3963 3.32926 38.136 -2868.72 43.5159 -930.606 13.8675 20.4813 13.9735 -293.244 -497.032 33.8013 -155.466 9.64138 32.6619 9.92922 -45.0189 1374.64 159.563 547.205 63.7872 135.783 64.3162 244.629 3091.29 1357.76 1.75474e-05 1.49746e-05 0.000130483 -0.000254357 9.36081e-05 -5.79205e-05 0.000318597 0.236472 0.0073609 0.302579 0.0435788 0.000646207 0.35764 -0.00968983 0.647189 0.152509 -0.00462336 -0.900704 -0.100448 -0.841043 -0.0302012 -0.00977548 -3.9923 -0.323606 -3.02323 -0.0252637 -0.00675539 -0.602437 -0.456235 -0.327542 -0.0630106 0.00433841 2.14674 0.0673061 0.698604 2.74687 0.721995 0.0659021 0.0209145 7.71669 -0.206749 2.50455 13.9642 2.58091 -0.200753 0.122864 15.9579 1.79325 5.97946 14.9006 5.79888 1.74393 -0.28177 -76.7174 -6.24985 -27.8265 -58.0957 -26.8983 -6.22023 0.0525131 0.20158 -0.335518 -0.28716 -2.35801 0.614261 2.81325 0.521588 -5.60308 0.104132 -1.9209 0.125061 -1.09782 -12.3366 0.05825 -3.98643 0.255405 -2.11369 102.347 1.88255 33.9963 0.927161 20.1595 22.277 1.38058 7.21733 0.88452 5.18626 -193.413 -0.973743 -65.9822 0.715634 -39.4757 -70.1777 0.856744 -23.848 0.29333 0.971256 0.272075 -8.25195 -397.492 1.23444 -129.845 0.369304 5.32043 0.339188 -41.4469 -3331.7 -43.437 -1109.22 -15.7323 -23.6953 -13.8677 -369.227 605.93 26.5262 198.884 9.47955 17.4517 9.37982 63.8132 -781.301 -3445.41 0.00247325 0.00723503 -0.0345529 -0.0683429 0.593137 -0.278394 0.0420788 -0.0161478 0.00859198 -0.0309247 -0.00201 0.312088 0.106312 0.0749178 0.0617313 0.0123589 1.43794 1.40195 0.526648 1.9065 0.405486 -2.46731 -2.4255 -0.800765 -0.910389 -0.539729 -41.9901 3.17712 -13.6503 1.23245 -8.37347 0.536933 -0.137288 0.132846 -0.0483888 -0.262703 -0.0450346 0.0131604 10.0966 2.29322 2.73874 0.791882 1.33409 0.772702 0.492389 -44.8809 -29.2414 -15.9747 -9.83385 -39.7531 -9.55755 -5.97141 -66.8058 -44.1178 -21.8978 -15.4224 -16.6726 -15.535 -7.06589 6.0901 42.1582 0.394173 -0.138451 1.83309 1.53296 1.86771 -2.46769 7.0081 -0.0343422 2.36401 0.116045 1.62718 -5.97296 -0.197597 -1.57158 0.195939 -0.427823 -68.5121 1.57368 -24.0089 2.01242 -13.1254 57.7472 4.05388 18.0726 2.02799 10.7218 -133.796 0.618846 -44.497 1.49933 -26.5298 93.4492 -0.198951 31.4477 -0.112582 1.1354 -0.043322 10.6218 -193.261 -4.28846 -55.4028 -1.39346 4.17806 -1.35509 -12.5594 1920.48 -22.3244 663.377 -6.06985 -32.1683 -7.41172 236.714 1631.52 81.0545 522.083 24.8368 44.7946 27.8247 159.886 1107.64 2788.8 -0.00678428 -0.0187386 0.0262478 0.0628654 -0.359619 0.153587 -0.11924 0.0657769 -0.044628 0.128743 -0.022547 -0.812188 0.154735 -0.287254 0.545402 -0.143469 -1.00317 -0.815805 -0.332996 -0.941614 -0.301307 2.2454 2.23645 0.738578 1.46003 0.435863 26.3672 -0.242717 8.45713 -0.107396 4.77176 -1.5718 0.576791 -0.567345 0.182849 1.1294 0.196437 -0.216932 -26.402 3.35072 -9.16306 1.06187 11.8087 1.1535 -3.29299 28.7554 15.6487 9.57526 5.64541 18.039 5.36326 3.21466 60.1504 40.0435 19.8887 13.1423 26.1984 13.5762 6.5353 -18.4172 -118.725 -0.228192 -0.266076 -1.38101 1.4107 0.69841 0.262052 -3.91179 0.0931384 -1.22617 0.126826 -0.65696 -11.4506 -0.0238474 -3.32808 0.182792 -1.55684 56.0679 2.31632 17.4147 2.25378 9.64781 53.1757 -3.40227 17.6906 -1.45157 11.0171 -50.8508 0.758184 -18.0522 2.00271 -10.8321 -50.2934 0.773704 -16.1389 0.235166 1.04816 0.2779 -4.92197 -369.585 -0.588407 -112.765 -0.151417 3.83726 -0.0575427 -30.4517 -1707.23 -49.466 -545.067 -16.8266 -49.0621 -16.3765 -165.99 1503.33 -57.4744 501.01 -16.164 -21.8237 -17.2503 167.047 -574.77 -2652.43 0.1346 0.084911 1.18388 0.990883 -1.14579 -1.3233 2.33865 -0.221459 0.836103 0.121724 0.498394 3.5464 2.02001 1.08103 1.2679 0.721314 -50.4641 -2.91788 -17.0715 1.6606 -10.7604 38.9544 24.4059 11.7624 16.1049 6.57228 78.1252 6.48983 26.2277 7.15441 16.0065 30.4751 -1.88076 10.6778 -0.820771 1.11443 -0.691237 3.91645 111.089 42.2273 34.9508 14.2238 26.5168 14.2255 10.2295 1613.32 66.27 543.521 19.5971 -30.5344 21.2129 184.84 1148.56 491.963 361.932 179.574 325.747 168.459 104.363 352.999 1287.53 0.589434 -0.529493 1.89719 2.457 2.56716 -2.17438 10.4769 0.0517482 3.61995 0.372878 2.36425 -22.7488 0.0740399 -6.77363 -0.251588 -3.90636 -71.485 1.49863 -24.2406 2.7444 -13.4831 93.5561 8.68627 34.7861 6.46721 21.7152 -180.057 2.79716 -59.0527 -0.354549 -34.6721 139.667 0.518924 47.7701 0.155022 3.55155 0.10071 16.6188 -733.024 1.56598 -227.116 0.532946 -5.78805 0.472766 -64.4779 2020.14 -26.4406 683.225 -10.2651 -48.0626 -9.64611 233.115 2671.78 176.482 960.521 64.7464 132.189 62.6184 367.005 1655.01 3037.93 1.38887 -3.45701 -1.53898 7.35503 14.3109 -0.768692 24.5982 2.00391 9.14755 2.06103 6.46778 -144.921 1.70468 -47.1454 0.138653 -27.8017 63.3389 5.96354 21.3787 4.6482 11.2708 282.033 8.29683 98.1643 14.6602 64.6613 -948.472 -8.53622 -314.135 -6.79832 -190.032 326.745 18.2971 117.61 6.18491 19.0728 6.76147 44.9389 -4556.4 34.8456 -1495.85 11.1466 1.24098 11.316 -483.285 -1955.11 -126.82 -658.054 -45.3273 -100.26 -43.6153 -222.527 8111.05 248.583 2799.3 87.6418 350.203 95.2904 992.561 3857.99 -557.725 -0.341665 -0.280467 -2.44402 0.491321 3.00064 0.630979 -5.8816 0.0619335 -1.77291 0.143367 -1.00355 -11.6884 0.280947 -3.66997 0.0135629 -2.25581 106.976 0.77227 36.9449 -0.577934 21.9442 18.7994 4.95536 6.31588 2.64658 4.73035 -200.857 6.25756 -66.5136 2.0185 -39.3785 -75.9367 0.410816 -23.7841 0.21255 1.0776 0.187722 -6.81233 -365.337 5.74192 -117.125 1.77605 0.159427 1.9401 -35.9165 -3511.81 -25.8317 -1201.36 -11.4098 4.74074 -8.17354 -421.52 539.49 100.439 181.487 38.4982 54.4915 35.414 61.7523 -871.476 -3419.73 0.0197329 0.0334086 0.0361173 -0.351012 0.0548981 0.320352 0.326131 -0.000750427 0.105573 -0.0228579 0.0605701 1.43464 0.21193 0.462696 0.0819333 0.26612 -1.5985 1.09163 -0.526449 1.77503 -0.271071 -12.6726 1.53125 -4.23122 2.18151 -2.66422 -3.85813 3.34661 -0.953809 3.82448 -0.499457 4.04253 -0.00587295 1.32207 -0.00377808 -0.18535 -0.00608617 0.424077 46.2046 4.55235 15.0701 1.51429 1.7767 1.4933 4.80568 53.0607 -24.1127 17.5521 -8.07405 -39.215 -8.10669 5.74669 -343.14 26.0188 -114.604 8.58032 37.7557 8.43943 -38.3245 44.5413 248.316 0.160502 0.207609 0.878382 -1.43891 0.502926 -0.465057 2.89575 -0.0989752 0.915642 -0.0757049 0.524242 8.8061 -0.0438563 3.21477 0.0521502 1.99616 -33.3488 -1.02506 -11.971 -0.760822 -6.4084 -55.0218 4.37932 -17.3513 2.58563 -10.6827 -34.3694 -0.651677 -12.6901 0.333915 -7.90456 39.1835 -0.855408 12.6501 -0.318505 -0.622721 -0.257148 3.91991 280.145 -0.856204 99.3279 -0.260584 1.19402 -0.304038 37.0112 949.597 21.5872 334.182 8.21955 16.7119 7.83872 123.215 -1577.97 74.5763 -508.958 22.7894 42.7617 23.0519 -157.225 471.295 2019.11 0.00219812 0.0020209 0.0159915 -0.0344706 0.0101639 -0.00499414 0.0385739 0.149027 0.00395458 0.277624 -0.0113663 0.0849915 0.0433926 0.0586114 0.78949 0.0537796 -0.650888 -0.362413 -0.223021 -0.555015 -0.0903039 -1.41615 -3.15884 -0.259209 -1.69618 0.115824 -0.662849 1.50367 -0.923172 1.25941 -0.797013 0.507688 1.30852 0.0913447 0.422791 2.43731 0.449969 -0.0229387 2.68081 0.91247 1.53128 0.288001 16.6023 0.363248 0.915099 19.8694 7.42605 6.75214 2.53943 11.3471 2.84292 2.33894 -43.6347 -65.1281 -10.2451 -25.1964 -35.042 -23.927 -0.11216 5.93947 23.6 -0.185531 -0.266618 -0.94218 1.99182 0.793087 -0.567086 -3.13287 0.045515 -0.928573 0.0890975 -0.542857 -11.5196 0.0242375 -3.2679 0.155963 -1.81018 39.8616 1.37161 13.7215 1.15224 7.94343 68.2383 -1.7389 22.8747 -0.852041 14.4049 -57.2957 2.78148 -18.0033 3.49753 -9.36887 -39.6762 0.375704 -12.2615 0.115677 0.728376 0.121474 -3.4349 -373.289 0.489462 -112.143 0.170416 3.29174 0.163197 -29.0319 -1264.84 -30.3247 -431.035 -10.096 -26.6347 -10.3357 -150.009 1753.34 -24.089 588.091 -10.3333 -9.02767 -7.93221 198.944 -446.647 -2283.26 +33 0.00520235 0.0102968 0.00427467 -0.19326 0.705057 -0.312824 0.0922479 -0.0532611 0.0458047 -0.123126 0.0321867 0.44476 0.0466381 0.211496 -0.271667 0.182204 -0.160451 1.66273 -0.34493 2.51951 -0.181996 -7.44594 -2.4597 -2.4469 -1.20106 -1.55938 -50.8304 0.337533 -17.8886 0.211444 -11.4412 1.2268 -0.471039 0.542799 -0.148085 -1.09026 -0.157281 0.272023 14.4082 1.00948 6.17069 0.385041 -5.86325 0.371953 2.98512 4.51692 -31.1916 6.97773 -11.1679 -47.2701 -10.4184 6.03539 -215.159 -48.0137 -71.3311 -16.0267 -23.9542 -16.3232 -23.2833 14.5024 77.988 -1.11333 2.21149 0.416738 -1.29707 -2.84191 -3.26668 -19.8474 -0.584817 -7.21202 -1.17339 -4.80246 92.9364 -2.0188 30.4295 -0.915862 17.699 -16.7022 4.1292 -5.04514 2.65087 -2.87054 -49.3252 -8.12369 -19.9328 -7.30741 -14.0973 191.096 -5.74735 61.8592 -2.59113 36.5077 -265.366 -5.68366 -94.0225 -1.97955 -11.1334 -2.36246 -35.1884 2929.19 -41.4941 965.566 -13.3184 -18.1383 -13.5271 314.468 502.05 -81.0695 156.987 -26.1764 -51.6604 -26.3482 45.3973 -1406.81 -166.406 -537.25 -70.4584 -147.791 -68.9563 -227.532 -3153.79 -1378.99 0.0759445 0.0688043 0.571255 -1.11431 0.333762 -0.163403 1.37887 0.070643 0.451024 0.0409111 0.0931022 2.96914 0.163108 0.879243 0.0181313 0.130459 -20.2411 0.19639 -6.72935 0.0776276 -3.26422 -42.8252 1.11692 -14.4971 0.323508 -8.57136 -24.0865 2.54008 -9.04609 1.95394 -5.76919 18.7765 0.670091 6.18297 0.218931 0.39391 0.233373 2.0057 96.0963 3.52957 29.6547 1.1461 0.408616 1.17446 8.29135 537.897 -0.360859 179.128 -0.502712 0.566171 -0.318012 59.5901 -1234.4 17.1322 -416.173 6.10688 1.38842 5.12086 -141.892 227.275 886.636 -0.173294 -0.160257 -1.08188 0.664086 -0.731738 1.15156 -2.89398 0.0922005 -1.00492 0.123163 -0.64048 -6.88475 0.103656 -2.43984 0.452203 -1.72309 46.958 1.61468 15.4655 0.76656 9.06458 24.084 -2.02898 9.64555 -0.686321 5.74618 50.3076 0.951212 14.3254 -0.106879 8.08314 -36.2466 0.76328 -12.4242 0.242961 0.990695 0.238197 -4.3703 -221.83 2.21721 -77.0842 0.69918 9.62097 0.703449 -27.8182 -1528.62 -36.2264 -506.049 -12.6399 -18.2757 -11.9621 -166.467 655.079 -35.179 248.432 -12.5097 -10.918 -11.803 103.226 -403.54 -1815.31 -0.00244903 -0.0071627 0.0341988 0.0676594 -0.587094 0.275536 -0.0416666 0.0248666 -0.0155887 0.0844915 -0.00818798 -0.308968 0.042993 -0.103572 0.362638 -0.0527103 -1.42321 -0.65391 -0.369222 -1.16721 -0.169259 2.44263 1.91523 0.811698 0.950101 0.509546 41.5622 0.680608 14.0683 1.56242 8.89009 -0.531674 0.211459 -0.191781 0.0700504 0.718387 0.0715892 -0.0737971 -9.99563 0.926967 -3.34552 0.315656 7.81864 0.32512 -1.12796 44.421 13.6756 12.6476 5.03402 24.3691 4.59915 2.83353 66.1377 34.9036 22.0208 12.1294 17.3871 12.1059 7.31247 -6.03044 -41.7406 0.66947 -0.29025 3.34489 3.21832 0.27265 -3.23185 11.9027 0.317438 3.91338 0.129675 2.38597 -12.5217 -0.0512119 -4.20202 -0.270513 -2.79442 -125.016 5.74384 -42.5064 3.95461 -23.5529 121.235 2.99768 38.0929 1.23096 22.626 -19.5317 -0.725363 -7.61774 -2.62179 -6.01584 158.716 3.00252 52.5073 0.934457 1.32906 0.968385 17.141 -405.152 -1.15954 -135.719 -0.417164 -5.93671 -0.446072 -45.5576 3504.36 -94.4122 1186.13 -30.8256 -63.9774 -32.2193 407.239 3425.23 66.3268 1098.91 17.9156 37.0352 22.0709 337.994 1881.23 4548.69 -0.0502748 -0.0857436 -0.0917353 0.88637 -0.110663 -0.810059 -0.883622 0.105605 -0.28558 0.137045 -0.164884 -3.71638 0.251616 -1.13945 0.502468 -0.651632 3.50605 -1.63462 1.38206 -1.42373 0.615485 31.6591 -0.030058 10.7082 -0.0706647 6.46189 8.11379 -13.1873 2.92849 -8.4577 2.13371 -11.6478 0.918783 -3.80765 0.320825 1.18964 0.30016 -1.21684 -120.809 5.44095 -38.1364 1.88459 10.8391 1.74641 -11.2491 -100.499 31.0307 -37.6359 10.5653 27.0491 10.0626 -15.2124 848.091 0.916416 285.683 -0.302171 0.48563 0.105852 97.1755 -136.48 -702.003 0.263957 0.2974 1.72685 -1.42859 -2.26545 0.156841 4.52489 -0.0514104 1.68134 -0.152639 1.09793 12.7987 0.193433 4.8119 -0.0891724 3.03958 -70.1087 -1.17589 -22.9322 -1.53843 -13.2713 -53.8502 3.57398 -17.3807 2.10595 -11.189 164.946 2.28644 55.2685 -3.39072 33.1461 58.176 -0.412186 20.9225 -0.1132 -1.26331 -0.139639 7.97954 413.095 4.24635 149.538 1.58669 -1.81149 1.45206 57.6674 2134.77 26.9282 705.04 8.85706 35.37 7.42613 230.757 -1522.4 60.6264 -497.295 17.8818 34.0869 19.32 -158.901 664.855 3035.33 -0.00381798 -0.0033237 -0.0278207 0.0512651 -0.017332 0.0122525 -0.0663364 -0.166982 0.00839363 -0.240372 0.0284067 -0.138818 0.259761 -0.148421 0.126367 -0.102425 1.18589 0.663685 0.482818 1.60732 0.200089 2.01538 4.77097 -0.505661 2.74423 -0.663148 1.18177 0.0481892 0.325006 0.102135 0.122309 -0.864435 -1.45186 -0.0239264 -0.461736 -2.08982 -0.519073 0.167321 -4.3484 5.42288 -3.5839 1.61098 2.63738 1.63748 -2.56251 -37.9122 -14.2411 -14.5126 -4.7233 -34.371 -4.42384 -6.13201 59.4226 94.413 -3.17619 33.9028 54.4168 34.5533 -16.7521 -10.0129 -39.406 -0.607421 0.54533 -1.95754 -2.54073 -2.55808 2.19531 -10.7966 0.126346 -3.56785 -0.411238 -2.19571 23.4292 -0.0114805 8.00185 0.0590414 5.06014 73.7589 -0.118286 24.1528 -2.64592 13.3758 -96.7443 -9.18837 -34.9304 -6.74805 -21.7352 179.421 -2.88834 59.4014 0.0718638 35.7439 -143.929 1.06204 -47.783 0.465282 -3.89972 0.353649 -15.755 754.949 -0.221364 255.941 -0.0656952 1.6633 -0.225386 88.2448 -2084.4 0.378247 -688.778 2.37772 46.0916 0.861453 -225.393 -2762.83 -186.419 -973.433 -68.3747 -137.845 -66.8109 -360.454 -1705.51 -3131.72 -0.699054 2.97256 4.34382 -4.61646 -12.7361 -1.40312 -12.381 -1.12981 -4.80664 -1.69289 -3.59508 124.612 -0.400356 40.6892 0.186188 23.7749 -178.776 5.00919 -59.8704 2.49396 -34.849 -177.021 -3.85431 -65.9785 -3.3533 -45.7305 844.095 -10.1887 268.804 -10.7587 157.829 -164.459 -10.2826 -60.9889 -3.84838 -15.4048 -4.08269 -24.5191 3917.89 -7.6305 1289.38 -2.08477 5.33447 -2.08256 419.012 5518.36 -91.5063 1847.67 -26.2005 -38.3145 -28.1795 621.402 -5090.98 -130.079 -1840.69 -41.3507 -107.68 -51.8965 -717.613 -1941.83 4332.67 -0.195029 -0.179997 -1.20491 0.687283 -0.598116 1.14558 -3.35733 0.1762 -1.13809 0.12074 -0.726607 -7.50137 0.0417235 -2.91416 0.225223 -1.88417 52.7398 1.84738 18.2193 0.469207 10.8208 26.2975 -2.82707 8.40001 -0.544963 5.08217 40.0367 1.10545 11.207 -0.325181 6.3901 -43.3461 1.44681 -14.6616 0.531359 0.94997 0.48645 -4.95943 -234.464 0.797343 -86.8132 0.249194 4.61401 0.389094 -34.8674 -1731.34 -44.8332 -592.391 -15.4197 -14.1672 -14.3676 -207.723 754.665 -46.2023 245.551 -17.0545 -5.02852 -14.8545 77.0936 -497.454 -2013.49 -0.0101138 -0.0171681 -0.0186717 0.179434 -0.0232999 -0.164961 -0.167153 0.0329993 -0.0594659 0.154492 -0.0374778 -0.737233 0.00129249 -0.25251 0.715728 -0.161128 0.826385 -0.759645 0.306356 -1.47692 0.184444 6.47814 -2.20327 2.25816 -2.1548 1.40726 1.63747 5.85471 0.225862 0.139331 0.0680194 -2.07193 0.272526 -0.721869 0.0878138 1.27485 0.0949052 -0.260845 -23.7437 0.0267192 -8.06069 0.00585615 15.3584 0.0445325 -2.78247 -27.431 16.7875 -9.83072 5.74666 32.6494 5.48951 -3.74337 175.411 -38.943 60.3031 -12.1962 -38.0673 -12.3538 21.267 -22.8289 -127.402 0.242997 0.302135 1.54282 -1.76697 -2.64582 0.740788 4.38411 0.00442295 1.30595 -0.0745018 0.747535 12.8156 -0.0243494 3.97247 0.139688 2.53684 -58.5751 -0.900538 -21.1084 -0.850473 -12.1475 -67.5664 -1.49562 -22.3485 -0.433321 -13.6376 180.813 -1.72855 58.7575 -1.63214 34.709 59.3231 0.0965826 18.4275 0.00344696 -0.580922 0.0421731 5.22394 407.698 -0.408837 129.58 -0.150117 3.09061 -0.209151 38.9953 1667.91 20.8332 588.529 7.88483 20.1302 8.59292 219.048 -1937.73 -39.8354 -644.903 -16.4245 -16.4802 -15.1928 -213.822 713.533 3014.86 0.00201163 0.00148942 0.0179538 0.0128133 -0.0205396 -0.0181558 0.0353012 0.650307 0.00852179 -0.0158186 0.0353519 0.0626395 -0.0442709 0.238767 -0.690882 0.182568 -0.730758 5.69132 -0.0513354 0.258574 0.155424 0.526408 -18.6062 2.30725 -9.8679 1.15602 1.3395 -11.465 2.39861 -12.8613 1.20069 0.464614 5.70681 0.126613 1.84101 -0.137549 1.89105 0.0206989 1.97578 -0.930929 5.24103 -0.349883 -14.5273 -0.329382 4.89805 22.3076 -115.768 3.52976 -42.9213 -5.20388 -40.098 -1.48194 16.2198 -382.109 49.2233 -137.013 -202.627 -127.474 46.9378 5.43554 20.432 0.197096 0.27952 1.06739 -2.04277 -1.64749 0.886936 3.32816 -0.0333746 1.14613 -0.126472 0.724083 12.077 -0.00473505 4.24531 -0.24144 2.7124 -45.1589 -0.340048 -15.5183 -0.0686122 -8.99266 -69.9838 0.368943 -24.5459 -0.0248571 -15.7307 119.021 -3.49686 37.4602 -3.53433 20.9546 42.1494 -0.272668 14.3739 -0.0814912 -1.04244 -0.0797063 5.00262 391.353 -0.0664951 135.269 -0.0108267 -5.13455 -0.00771431 48.2527 1432.93 8.67723 487.751 4.14329 4.01223 3.0151 169.433 -1798.19 0.476538 -621.738 1.64792 -6.13567 0.540643 -221.963 474.49 2414.14 +34 -0.0213068 -0.0373369 -0.0564192 0.367193 0.182459 -0.369069 -0.377812 -0.100716 -0.134702 -0.0180462 -0.0675485 -1.61273 -0.124587 -0.467275 0.262319 -0.201217 2.11771 1.17603 0.735183 0.802206 0.403195 14.1473 1.60309 7.12803 -0.22681 4.7034 -13.1542 8.13178 -5.90378 4.73467 -3.90013 -5.02452 -0.897757 -1.75412 -0.311383 -0.165645 -0.306413 -0.63713 -52.2452 -2.69881 -15.9044 -0.856662 5.65102 -0.804083 -4.28813 -59.6166 -22.2551 -20.4524 -7.08342 -15.2553 -7.12125 -7.13278 408.802 32.0788 183.284 10.6321 -2.81711 11.6493 93.3123 -59.3965 -302.993 1.52727 -3.08761 -0.486449 2.02123 2.53213 4.99055 27.2266 1.81053 9.83486 1.95141 6.48958 -129.755 2.8918 -42.542 1.42598 -24.7585 19.4961 1.27858 5.96777 -0.666338 2.94398 76.8636 12.601 29.9539 9.94893 21.2527 -170.266 8.2809 -52.1349 5.03538 -30.4136 364.027 16.7841 128.458 6.25893 18.319 6.44632 47.6557 -4089.64 59.4712 -1349.3 18.8673 28.4188 19.2654 -440.355 -586.03 -27.5785 -184.825 -7.8564 11.6475 -9.50804 -54.8286 2192.24 258.206 816.139 111.264 202.956 104.145 332.284 4326.35 1711.75 0.129965 0.0903619 1.14328 0.835706 -1.27011 -1.16353 2.3597 0.449411 0.770572 0.333173 0.417643 3.89942 0.126684 1.30678 0.458177 0.742954 -40.5095 5.89275 -13.648 2.91033 -9.34308 32.118 -7.09937 11.5979 -0.503258 7.01857 91.66 23.3751 30.9542 14.4822 18.4438 32.1326 4.12908 10.5695 1.35669 3.06313 1.37979 3.42246 126.205 2.74687 42.2269 0.773487 9.9088 0.852112 14.1566 1076.52 -98.1568 361.691 -34.4009 -47.6748 -33.2844 122.212 925.773 -133.174 326.06 -49.2705 -6.04965 -46.7753 120.258 388.94 1419.93 0.305919 0.288196 1.94547 -0.859422 -1.36983 -0.522596 5.10878 -0.0782671 1.80653 0.0510584 1.09174 12.3811 0.00619934 4.64189 0.41024 2.84439 -84.441 -2.77159 -27.1314 -1.52786 -15.7178 -31.1681 1.14973 -9.35364 1.67108 -6.14534 94.1769 0.00138143 33.9077 0.679079 21.3168 63.9867 -0.641899 22.2041 -0.221493 0.492884 -0.21314 7.99143 398.927 0.150016 144.084 0.0496882 8.97847 0.174147 55.5734 2748.81 62.2792 895.251 21.6311 36.1063 20.3594 284.781 -847.766 18.7611 -264.766 5.70463 28.3257 5.6526 -76.4303 712.376 3220.45 0.00583251 0.0182455 -0.0937281 -0.172671 1.58258 -0.759684 0.0992318 0.00829575 0.0380875 -0.0178473 0.0223274 0.787029 -0.0240834 0.322316 -0.202436 0.211638 3.90057 -0.64152 1.54942 -0.34759 1.0541 -6.23375 1.18406 -2.14655 1.94822 -1.35284 -112.036 -3.27638 -37.6261 -2.74373 -23.3011 1.26622 0.0707519 0.464921 0.0236191 -0.150957 0.0232561 0.182902 25.4617 -0.518665 9.78345 -0.174714 -4.35933 -0.199831 4.11438 -121.744 13.1593 -45.8473 3.68606 7.00802 4.28126 -18.6498 -168.787 20.5263 -57.5529 7.77054 34.5627 7.4663 -20.0283 14.3619 103.113 0.53011 -0.182826 2.48732 2.16926 1.46123 -2.75686 9.42496 0.408154 3.08785 0.275359 1.85955 -7.88734 0.229549 -2.98885 0.198214 -1.95441 -92.9637 5.60953 -30.8697 4.43093 -16.8146 81.7169 3.967 24.9352 3.0674 14.9428 -104.677 0.789675 -35.432 0.707066 -22.5067 125.677 3.77135 41.4802 1.3137 2.58744 1.2699 13.4835 -255.202 4.91695 -92.8661 1.70152 4.21161 1.649 -36.2214 2605.89 -95.2163 868.219 -28.4504 -75.4232 -31.5114 289.419 2308.73 81.3684 726.754 25.6508 67.1103 27.0203 213.751 1489.62 3762.06 0.0149286 0.02584 0.0295761 -0.25911 -0.0190556 0.248706 0.262384 -0.0648263 0.0899886 0.0293486 0.0470118 1.11998 -0.148932 0.385328 0.324246 0.211024 -1.13037 0.774141 -0.274518 0.00463073 -0.0279223 -9.25482 0.0728379 -3.24329 -1.17572 -2.01332 1.39715 13.8697 0.327633 7.12643 0.250542 3.45871 -0.566937 1.17624 -0.192538 0.262277 -0.19382 0.406729 36.4075 -3.22397 12.4018 -1.04768 7.04197 -1.05463 4.31346 32.4015 -14.727 8.86504 -4.43535 -0.0375952 -4.76954 1.74342 -247.92 0.875984 -85.5307 1.04474 -21.5078 0.186783 -30.4683 40.5265 209.723 0.223347 0.260613 1.34614 -1.39487 -0.557523 -0.318901 3.82874 -0.0103161 1.4095 -0.0594039 0.866894 11.2155 0.241648 3.9952 0.0635926 2.46574 -54.6522 -1.62241 -17.4366 -1.82183 -9.43981 -52.579 5.597 -17.313 3.58828 -10.4307 40.5929 -0.631308 16.1583 -1.80491 10.6305 49.2256 -0.0643355 17.5907 -0.00233216 -0.471086 -0.0339799 6.70029 361.998 5.27342 126.275 1.91309 1.46238 1.82627 46.0649 1664.13 35.3183 540.676 11.657 40.2101 11.1349 170 -1486.46 98.914 -492.012 31.0071 62.1571 33.1884 -161.656 562.567 2596.7 -0.0426161 -0.0372343 -0.314449 0.578908 -0.188596 0.127543 -0.740445 -0.17873 -0.203292 -0.133791 -0.0143987 -1.55513 0.0528121 -0.56324 0.499686 -0.0859944 13.4037 0.511621 4.39797 0.375694 2.50044 22.7585 2.49848 6.96315 2.70667 3.82394 12.8593 2.68714 4.42429 1.54281 3.43256 -9.64879 -1.56636 -2.84706 -0.566401 -1.18033 -0.541928 -0.678007 -48.7136 1.08378 -17.189 0.132993 10.4177 0.145616 -6.36299 -428.511 -11.9882 -141.457 -3.39088 -9.29754 -3.95558 -46.2159 671.026 56.2568 213.245 26.4429 58.5687 22.3675 62.612 -111.764 -440.275 -0.87987 0.860763 -3.02677 -4.19802 -1.63717 2.61219 -15.6393 -0.193904 -4.94196 -0.559049 -3.14914 36.9813 -0.179676 12.4602 0.535568 7.68812 114.047 -3.22908 39.7784 -5.10574 22.3887 -159.85 -11.7794 -57.535 -8.58278 -35.4943 114.829 1.03857 36.5052 0.800018 22.9188 -208.485 -1.81139 -67.2051 -0.515589 -5.32322 -0.501481 -20.872 1191.63 -3.81989 400.329 -1.25405 12.1284 -1.34385 135.239 -3222.92 57.9742 -1110.83 22.7387 90.3818 20.7157 -394.127 -4565 -243.24 -1604.96 -90.695 -178.888 -87.8196 -591.238 -2470.49 -4296.03 1.04187 -2.65784 -1.57078 4.68499 3.32854 1.9372 18.4525 2.54775 6.56773 2.00239 4.66764 -111.419 1.31272 -34.6653 0.416872 -20.4171 64.648 2.25294 21.0246 -0.172199 10.357 179.649 -9.49975 66.4744 -1.19148 41.0596 -220.602 2.18941 -57.504 4.15454 -32.1566 245.109 22.9753 85.619 8.92565 18.3484 8.58821 31.1849 -3503.08 26.8345 -1116.9 8.22985 7.45751 8.25271 -338.209 -1995.52 -50.5468 -655.275 -19.5164 -1.15993 -21.353 -210.996 5166.56 -125.121 1858.74 -9.66514 21.1876 -9.91417 720.205 2894.09 -630.571 -0.291775 -0.274025 -1.82007 0.832284 0.872366 0.674742 -5.02277 0.108468 -1.55463 -0.0834927 -0.932507 -11.42 0.0152875 -4.31706 -0.290398 -2.59703 79.6654 2.89642 26.9751 1.19231 15.8534 31.8456 -1.84788 10.328 -1.08503 7.37151 -58.3945 1.16096 -20.9987 -0.762177 -13.1257 -64.8485 0.829202 -20.6606 0.324426 -0.8522 0.323853 -6.23302 -356.946 0.208835 -129.675 0.240591 -6.17152 0.113527 -50.3938 -2615.25 -70.0394 -882.883 -23.102 -31.9827 -22.041 -302.067 913.881 -25.8058 300.336 -15.1014 -14.222 -10.4493 97.2615 -744.224 -3026.94 0.00955669 0.0267085 -0.0429679 -0.0268965 0.273783 -0.110126 0.157946 0.0234417 0.0481919 -0.0143452 0.0240529 1.14692 0.046415 0.363707 -0.162261 0.193387 1.9017 -0.831069 0.695817 -0.305564 0.438592 -0.971049 1.3748 -0.357042 2.08859 -0.259102 -19.2409 0.144115 -6.42547 0.027341 -3.92681 1.95781 0.193873 0.616011 0.0671773 -0.11683 0.0667711 0.180665 36.9383 0.998183 11.9147 0.331046 -3.4699 0.344345 3.70444 -63.125 18.3381 -22.4196 5.84568 6.68427 6.11874 -8.379 -26.2934 24.6929 -9.37411 8.70039 37.5778 8.37163 -3.52902 21.5715 151.134 -0.22911 -0.295629 -1.32904 1.81198 1.47977 -0.514077 -4.13357 -0.0161782 -1.18955 0.0896704 -0.664033 -12.5397 0.0121835 -4.07423 0.345534 -2.29156 50.4586 0.815911 18.2304 1.12198 10.5537 69.2874 -2.43234 21.9362 -1.97521 13.6693 -101.126 0.114694 -33.429 2.11373 -19.6685 -55.9329 -0.199387 -16.9976 -0.0339668 0.722966 -0.0591047 -4.5765 -398.919 0.153133 -130.762 0.135267 7.20293 0.0715106 -42.148 -1436.79 -18.7087 -507.868 -6.73491 -24.732 -7.06036 -188.602 1987.09 -34.9781 642.564 -14.558 -29.3604 -12.2687 200.135 -672.755 -2879.7 -0.0662564 -0.0626065 -0.495691 1.06694 -0.271482 0.0959222 -1.16271 -0.154084 -0.317967 -0.063096 -0.0783701 -2.63299 -0.019588 -0.713497 0.253452 -0.182069 20.1757 0.696885 6.76428 0.506737 3.87017 43.8332 2.77403 14.3254 2.10789 7.48812 17.7049 1.35342 6.68644 0.840155 4.4617 -15.3029 -1.37936 -4.49737 -0.51228 -0.594725 -0.438536 -1.07354 -83.0502 -0.41205 -24.26 -0.143435 5.30343 -0.102772 -5.72559 -615.895 -15.7498 -206.27 -5.39197 -11.9242 -5.78886 -69.4504 1350.59 64.4409 446.567 26.6262 49.4894 24.4618 146.978 -179.029 -716.835 -0.174125 -0.251308 -0.856982 1.91248 0.257986 -0.297606 -2.94026 0.0200741 -0.940796 0.053802 -0.520241 -10.8581 -0.0433877 -3.59216 0.157424 -1.99288 36.2571 1.16949 11.9335 1.5613 6.3666 65.5202 -4.57585 23.0191 -2.49861 14.7969 -18.6379 2.72921 -3.76632 3.70586 -0.933406 -37.2369 0.161434 -12.0928 0.0445003 0.431845 0.0520754 -3.83473 -351.854 -0.969495 -116.763 -0.296552 3.32775 -0.317331 -38.6925 -1150.47 -25.9307 -380.482 -8.68597 -35.0837 -8.76975 -124.91 1683.5 -72.9119 582.748 -25.5858 -37.4545 -25.1299 208.357 -419.188 -2146.22 +35 -0.622134 0.295606 -2.91901 -2.82962 -1.0927 3.03971 -11.0317 -0.176626 -3.62951 -0.290432 -2.21648 12.7684 -0.195567 4.89611 -0.59652 3.24282 109.566 -5.63442 35.1589 -5.62577 19.6142 -109.02 -6.64628 -32.6212 -4.50188 -18.9366 78.7773 2.48978 29.2034 1.23854 18.4928 -146.71 -1.70635 -48.5261 -0.417378 -2.73988 -0.564256 -15.9002 413.638 -4.15942 151.761 -1.3023 -12.77 -1.43609 59.9943 -3084.44 96.2374 -1004.15 35.129 95.2432 30.5577 -318.681 -3150.26 -137.257 -982.654 -44.1329 -98.6857 -42.9866 -280.803 -1734.31 -4141.84 -0.00245939 -0.00404265 -0.00529932 0.0468841 -0.00977915 -0.0407779 -0.0438436 0.10687 -0.0151043 0.153246 -0.00867711 -0.16989 -0.233259 -0.0682555 -0.253106 -0.0382701 0.212389 -1.13417 0.0764829 -2.08721 0.0384637 1.78292 -2.99027 0.525918 -1.02651 0.303767 0.657571 13.3781 0.282058 5.5302 0.155575 -0.586201 0.951548 -0.200325 0.325527 1.36447 0.349629 -0.0694357 -5.35462 -4.90296 -2.03045 -1.47076 -5.32033 -1.50947 -0.837592 -6.38415 22.7065 -2.24332 7.15484 41.8075 7.27978 -0.826295 50.851 -56.4257 15.7198 -18.9488 -19.1983 -18.2085 4.39047 -6.96682 -32.8553 0.228256 0.295463 1.41354 -1.86473 -2.5671 0.841545 4.1443 -0.355644 1.38008 -0.290236 0.868396 12.7502 -0.381902 4.13632 -0.374148 2.3968 -50.0854 -3.91379 -17.0142 -2.31708 -9.72019 -71.6658 2.50465 -25.4874 2.80511 -16.0244 185.259 -5.90576 59.3419 -3.09813 33.7539 56.434 -3.14209 18.8057 -0.982889 -2.56715 -1.01991 6.26388 412.662 -8.19622 135.126 -2.65519 -7.99814 -2.73027 43.4437 1330.99 77.0544 449.669 30.75 45.8542 28.063 153.981 -2065.7 40.8824 -720.025 15.3999 45.8237 14.8627 -261.309 683.091 2980.18 0.00780579 0.00614178 0.057258 -0.0890461 0.0387767 -0.0334353 0.130355 -0.0607621 0.0379114 -0.297662 0.0460102 0.263855 0.0670695 0.0533914 -0.970668 0.0948572 -2.48523 0.331839 -0.812552 1.11733 -0.388115 -3.22938 3.46206 -1.01237 1.42588 -0.663915 -2.66593 -0.132142 -0.376905 -1.34406 0.113815 1.63267 -0.50706 0.498224 -0.173462 -2.48375 -0.16468 0.132708 8.50157 1.44104 2.09254 0.519319 -20.8468 0.545303 0.182916 80.9015 -7.13888 26.6531 -2.55226 -24.1616 -2.11606 8.63211 -87.8384 62.5619 -28.2166 21.83 25.6509 20.8533 -8.5045 18.1769 78.5428 -0.192221 -0.185406 -1.20297 0.798156 -0.543926 1.10628 -3.27036 0.0765245 -1.00681 -0.00724097 -0.536517 -7.99761 -0.0550848 -2.26243 -0.279277 -1.10447 50.0626 0.868791 17.6718 -0.197467 10.435 28.8149 -4.2539 10.177 -2.83924 6.17535 38.5062 -0.686295 12.6476 -0.22922 8.09421 -41.7304 0.644986 -13.2089 0.211638 -0.0901322 0.213001 -3.9326 -258.737 -1.19579 -77.572 -0.396195 -6.09216 -0.384431 -20.0413 -1562.55 -20.5077 -542.355 -6.39227 1.22639 -6.51779 -194.663 780.205 -72.8717 270.633 -22.1815 -48.457 -22.4543 97.2632 -473.322 -2100.03 0.000131263 0.000393682 -0.00192774 -0.00370046 0.0327867 -0.0154909 0.00233376 0.0768853 0.00340563 0.0892257 0.000807777 0.016984 0.133832 0.0151723 0.162346 -0.0114908 0.0720495 -2.2775 -0.0485579 -2.01641 -0.109503 -0.139398 2.22521 -0.0436125 2.96056 0.0427126 -2.34873 -0.951605 -1.75101 -1.04817 -1.46345 0.0311194 0.683517 0.0337489 0.219207 0.793218 0.235931 0.0259791 0.549532 2.88692 0.38842 0.931168 3.50204 0.977656 0.262289 -2.01964 42.5534 0.681632 13.6935 37.6761 14.206 1.13462 -3.93837 41.9009 -1.26002 13.6801 55.7467 14.0595 -0.384477 0.368854 2.42805 0.223466 0.291541 1.33504 -1.85608 -1.98173 0.650624 3.9276 -0.133533 1.30442 -0.219625 0.778505 12.6363 -0.194357 4.43079 -0.761542 2.66128 -51.0241 -1.48163 -18.0473 -1.01058 -10.3305 -66.2948 0.863812 -21.3314 -0.599065 -12.9807 145.3 0.567692 47.2836 -1.86561 27.5943 51.7731 -1.13229 17.2326 -0.377845 -1.86471 -0.366408 5.73698 410.77 -4.17136 141.729 -1.40527 -16.3335 -1.37047 50.5033 1462.58 31.3157 508.24 11.1328 21.6093 11.0451 183.59 -1775.92 12.3836 -578.727 2.78955 -14.3582 4.34545 -184.043 606.638 2820.48 0.012807 0.0325089 -0.0484875 -0.299022 1.72001 -0.82008 0.219545 0.0414809 0.0378078 -0.00705093 -0.0105476 1.39903 0.291649 0.294941 0.055156 -0.0151992 1.96855 -0.649283 0.919164 0.295117 0.580717 -11.2715 -1.77015 -4.1351 0.109802 -2.53557 -125.233 -0.106491 -41.9907 -0.264431 -25.6642 2.82266 0.356924 0.639983 0.124035 -0.0582517 0.111893 0.00325079 45.1557 6.28478 11.3744 2.19165 1.19855 2.08445 1.28537 -59.9411 13.0943 -25.3842 4.78171 -6.107 5.401 -11.7424 -318.657 -34.772 -113.459 -12.481 0.89636 -11.7928 -42.7799 32.2583 204.433 -1.26707 2.59399 0.708733 -1.18364 -2.70397 -4.25886 -22.0151 -1.59411 -8.08301 -1.84883 -5.35667 108.341 -2.84362 34.8279 -2.40706 21.1211 -30.2105 2.08357 -9.56057 1.71188 -5.04425 -46.5324 -9.35623 -20.9362 -7.07906 -15.2599 184.368 0.761874 57.4224 0.190741 33.8923 -286.88 -14.2547 -102.36 -5.45401 -16.5977 -5.5907 -38.8236 3393.72 -58.0532 1105.38 -17.9607 -49.0661 -18.1139 351.427 965.817 -41.964 311.328 -12.1061 -33.577 -11.6831 96.5449 -1371.99 -198.52 -567.686 -84.8449 -150.119 -81.1217 -268.166 -3322.98 -1424.25 -0.0930982 -0.0602983 -0.827649 -0.690679 0.801773 0.930308 -1.65478 0.0472721 -0.528849 -0.306735 -0.314077 -2.59062 -0.0404233 -0.898892 -0.918824 -0.583303 31.1853 0.818649 10.3559 -1.89891 6.93415 -26.2993 -13.4001 -9.10228 -9.44239 -5.21523 -56.2354 -9.90468 -18.8108 -12.408 -11.3174 -22.0597 0.410797 -7.16375 0.0226788 -2.76358 0.124283 -2.26647 -83.4763 -0.871153 -28.6031 -0.290699 -19.7816 -0.0968446 -10.0413 -881.285 -16.2054 -293.929 -8.6018 34.1865 -6.8993 -98.3703 -751.056 -258.243 -257.133 -86.5264 -182.318 -83.4244 -90.3882 -261.4 -968.235 0.341665 0.280467 2.44402 -0.491321 -3.00064 -0.630979 6.05124 -0.452514 2.16382 -0.343773 1.27267 11.7574 -0.122647 4.41411 -0.622046 2.71423 -100.587 -4.22137 -32.4415 -2.21296 -18.6342 -18.84 -2.40095 -6.21091 -1.76223 -4.56963 198.87 -7.79686 68.3745 -4.56163 42.851 80.3802 -3.87158 28.1664 -1.32448 -2.84222 -1.34483 10.3556 369.66 -2.49892 133.708 -0.90153 -12.9032 -0.933868 51.6852 3104.87 93.3804 1013.98 30.8715 52.8572 30.4057 323.634 -541.823 -52.0123 -180.351 -12.9025 -38.4045 -16.2575 -59.2223 949.076 3580.56 -1.3492 3.62141 1.13646 -9.9238 -11.8288 2.40348 -23.2258 -2.70931 -8.39704 -2.34225 -5.67919 150.922 -2.02255 49.6256 -1.46124 29.6283 -49.7433 -10.7621 -16.5317 -4.19408 -9.67352 -379.714 -5.51903 -128.647 -6.74469 -84.6253 791.795 -4.2462 257.469 -2.30389 155.053 -299.866 -23.8025 -105.937 -9.04774 -20.7779 -8.88366 -39.395 4717.26 -40.6949 1558.97 -12.5073 -28.8579 -12.9209 510.88 1632.97 239.685 544.454 89.7874 95.4657 83.0932 183.482 -10896.7 -219.42 -3686.33 -83.1383 -206.971 -83.3736 -1264.77 -3441.36 1096.42 -0.198524 -0.188221 -1.24127 0.768586 -0.513458 1.12453 -3.28106 0.0636076 -1.09063 -0.0488916 -0.604852 -8.08259 -0.0640308 -2.66713 -0.355236 -1.39249 54.937 1.17267 18.4562 -0.0425021 10.8677 27.7483 -4.02467 9.55657 -3.26897 5.7551 36.0848 -0.858522 11.7319 -1.01511 7.21583 -40.6701 0.522327 -13.5363 0.170135 -0.439626 0.186002 -4.50597 -260.312 -1.38612 -86.1989 -0.432545 -7.72594 -0.394872 -28.3889 -1823.58 -27.4774 -611.268 -8.94985 -1.30305 -8.73113 -206.008 751.351 -69.0983 256.208 -20.4696 -55.4541 -22.067 88.9872 -448.111 -2064.52 -0.0408248 -0.0720521 -0.0572685 0.663269 -0.0648718 -0.645924 -0.736555 0.14615 -0.240014 0.114025 -0.138499 -3.05622 -0.0001577 -1.08926 -0.00459761 -0.679634 2.17427 -1.45579 0.538872 -1.62948 0.0711865 25.3625 -1.63815 8.21192 -0.517276 5.18131 4.43327 2.43924 1.07346 -3.49546 0.380843 -9.96661 1.30888 -3.28183 0.434972 1.01329 0.464382 -1.06726 -97.2264 -0.0289988 -33.9117 0.0127787 -0.128047 -0.0048639 -12.2975 -61.9115 27.4966 -17.2014 8.57792 30.7847 8.46798 -3.42238 727.37 -27.101 238.693 -9.55432 -6.81365 -8.95018 77.0053 -119.877 -580.006 0.203019 0.288992 1.11307 -2.13415 -2.14845 1.2578 3.5627 -0.181605 1.20427 -0.213719 0.736182 12.1539 -0.0168886 4.44491 -0.513941 2.78504 -45.3043 -1.29037 -14.7611 -1.09253 -8.67403 -87.677 4.50042 -28.5773 1.83349 -18.3891 140.113 5.06303 47.6055 -1.97048 29.2511 46.8902 -1.50954 15.7985 -0.476527 -1.74929 -0.541385 5.3569 383.36 -0.354436 136.196 -0.097892 -10.6863 -0.166257 51.0429 1382.99 29.7802 454.466 10.302 25.853 9.95465 146.933 -2701.52 77.5268 -891.662 28.6995 25.2803 27.6514 -289.572 548.571 2511.06 0.0499851 0.04633 0.368687 -0.758699 0.204489 -0.101769 0.844048 0.0513499 0.214129 -0.076028 0.0644081 2.00175 0.199744 0.373266 -0.465555 -0.0132018 -15.5984 -0.181543 -5.34251 0.148928 -3.14624 -25.9924 1.16564 -8.81681 -0.378757 -5.04827 -14.7731 2.60903 -5.61359 0.681038 -3.68762 10.6894 0.435858 2.99913 0.159684 -0.635472 0.152392 0.623 64.8663 4.32104 15.2832 1.5082 -10.044 1.43615 0.82552 494.949 4.3529 168.1 1.3638 -2.26588 1.08969 58.1232 -667.861 17.7968 -225.784 6.01981 -8.60864 6.57725 -77.3467 120.334 536.608 +36 0.50972 -0.22857 2.33088 2.15759 1.76005 -2.79599 9.03834 -0.120004 3.20318 -0.0210048 2.15778 -9.87285 0.00858537 -2.98305 -0.148534 -1.48033 -87.4904 1.10491 -28.3383 2.64466 -15.6212 83.1279 8.11533 26.3205 4.39275 15.4171 -126.889 -1.65979 -42.1383 -1.69474 -25.3417 120.201 -0.948932 41.7925 -0.422149 -0.0511146 -0.322513 15.1029 -319.836 0.135742 -100.009 0.108376 -3.29534 0.0447031 -28.8508 2462.98 -13.1448 806.776 -6.69988 -41.3779 -3.78629 259.426 2402.08 163.366 777.147 53.6227 93.7428 52.2043 242.743 1420.93 3439.7 0.00124019 0.00342742 -0.00563069 -0.00114409 0.0246019 -0.00925568 0.0221089 0.158028 0.00713386 0.17389 0.00449602 0.144035 0.0608396 0.0437935 0.145222 0.0313945 0.225669 -2.75084 0.071995 -2.3681 0.0547454 -0.0435078 3.15024 -0.0166757 3.22384 -0.0343221 -1.65428 0.141644 -0.546327 0.125055 -0.327817 0.295601 1.40911 0.0967142 0.492056 1.55072 0.491711 0.0317135 4.53974 1.27981 1.42571 0.528501 3.05314 0.495438 0.415822 -6.78336 55.1021 -2.19783 18.6906 47.4351 18.0781 -0.6921 -1.24089 59.8886 -0.456654 22.495 61.2906 21.6871 -0.180766 3.51313 21.205 0.183931 0.248678 0.977943 -1.72487 -0.128458 0.00247163 3.33951 -0.254592 1.04663 -0.113117 0.568661 10.7313 -0.208529 3.22592 -0.00641311 1.73507 -34.6511 -4.21638 -11.9554 -2.7482 -6.27185 -66.2906 5.8417 -23.0279 4.31188 -14.034 9.27041 -1.86243 0.219829 -1.18858 -1.59477 45.475 -2.24152 14.5597 -0.642991 -0.972371 -0.715737 4.45197 347.319 -4.46236 108.218 -1.39561 -0.0754769 -1.47332 31.0622 920.835 80.0372 314.364 28.5823 52.0116 27.9314 109.746 -1910.77 105.551 -655.493 35.2803 75.3838 35.3524 -231.143 550.44 2439.12 0.0189321 0.0149034 0.139096 -0.216298 0.0937476 -0.0805623 0.316162 0.0488964 0.0870662 0.177025 0.0448682 0.640261 0.112486 0.167699 0.581783 0.121573 -6.03734 -0.0638883 -2.15313 -0.687651 -1.34421 -7.84434 -1.57145 -2.77783 -1.02117 -1.52982 -6.44523 3.02938 -2.4304 1.56695 -1.62395 3.95987 0.408999 1.16761 0.126461 1.48225 0.136781 0.289097 20.6296 2.41711 5.89699 0.789786 12.5055 0.820935 1.32072 196.533 1.53881 68.6374 0.533043 15.1342 0.554629 24.8574 -213.364 -29.0207 -74.3192 -12.0167 -19.0144 -9.55802 -26.9253 44.086 190.518 -0.313807 -0.291285 -2.13125 0.852449 2.31051 0.405672 -5.33897 0.0609155 -1.67061 0.0883036 -0.989012 -12.5648 0.10174 -3.92508 0.320944 -2.34338 88.6935 0.457616 31.0584 -0.56024 18.6701 30.775 1.61691 9.81373 1.27516 5.96252 -163.568 5.08212 -53.9889 2.81057 -31.7348 -68.1262 0.508414 -21.7934 0.166629 0.704595 0.169141 -6.66816 -406.492 2.18215 -129.865 0.753134 6.814 0.709693 -39.6595 -2768.29 -13.8272 -955.667 -2.02004 6.55065 -4.07337 -339.725 833.277 33.3683 269.988 9.79136 26.0018 10.4774 84.8775 -772.712 -3392.78 0.00466817 0.0147563 -0.0763539 -0.138861 1.28266 -0.616297 0.0829967 0.0335247 0.0241916 -0.0287732 0.00674361 0.636604 0.111309 0.200277 -0.231139 0.094883 2.85373 -0.470746 1.00399 0.41998 0.710737 -5.23094 -0.743856 -1.72181 1.99422 -1.13216 -91.8856 -0.0219077 -30.6164 -1.51705 -18.6536 1.10671 0.299282 0.338607 0.114964 -0.254554 0.11171 0.0928461 20.5979 2.4038 6.6119 0.829462 -4.98066 0.828185 2.04852 -79.9939 8.50202 -27.7055 1.60442 -8.07493 2.03481 -9.87835 -147.788 -14.4363 -48.888 -5.02878 36.9639 -5.13869 -16.0632 13.1177 88.9257 -0.206026 -0.273995 -1.1521 1.8124 0.929236 -0.307393 -3.62108 0.0946076 -1.0424 0.0531487 -0.553507 -11.8758 0.126529 -3.3385 -0.00572493 -1.64915 44.0325 0.978965 15.79 0.69454 8.92051 64.7347 -3.06456 20.5848 -1.03174 12.5702 -68.1312 -5.55136 -22.1246 -2.12833 -12.1815 -47.7327 0.793434 -14.4797 0.269611 0.406833 0.256313 -3.8884 -386.048 2.70387 -115.307 0.936483 -0.284082 0.896463 -29.418 -1262.17 -21.2986 -442.718 -8.65966 -15.255 -7.68012 -162.127 1734.13 -51.7581 560.74 -15.8623 -14.8522 -17.2884 175.294 -559.295 -2617.79 0.0165547 0.0310386 0.0144997 -0.244455 0.0234165 0.258379 0.283789 -0.0460236 0.0781909 -0.111487 0.0403063 1.33575 0.0849412 0.40797 -0.330483 0.262103 -0.588675 1.55368 0.0255001 2.02723 0.357098 -9.21463 1.51256 -2.96458 1.67995 -1.95881 -1.70494 5.12529 0.81318 2.89562 1.44118 3.64864 -0.392694 1.07856 -0.110055 -0.952761 -0.13828 0.26451 43.1134 1.83651 13.5791 0.674206 -7.10001 0.571791 3.98258 17.9248 -31.5133 1.49357 -11.3622 -41.1172 -10.5193 -2.38526 -260.507 27.3555 -84.9154 9.11879 30.7036 9.05067 -26.9583 41.6979 229.53 1.14807 -2.34172 -0.661755 1.04469 2.69572 3.74968 19.9475 1.09385 7.73417 1.20556 5.42285 -97.8043 2.49991 -30.804 1.77211 -18.2524 28.208 -4.37199 8.99648 -2.86182 4.42096 41.0699 8.13489 18.8591 7.22169 13.4475 -183.805 -0.72424 -58.4763 -0.563317 -34.0219 259.937 9.87059 96.3112 3.88457 10.959 3.98945 38.6871 -3063.67 51.0048 -984.584 15.884 35.9233 15.9533 -304.228 -901.797 90.8991 -292.176 27.5506 58.2784 27.9654 -91.6214 1210.93 172.798 508.527 78.5709 151.635 74.7974 242.936 3010.9 1317.76 -0.0151598 -0.0137846 -0.109356 0.211588 -0.0620275 0.0405099 -0.269459 0.126681 -0.0492903 0.255323 -0.00278316 -0.592235 0.0670497 -0.0696521 0.626005 0.0118553 4.12048 -0.40462 1.59357 -1.38765 0.936718 8.05674 -3.86495 2.70429 -2.02785 1.54215 4.35054 3.69049 1.93744 2.26196 1.17908 -3.59212 1.12433 -0.839242 0.39015 2.26301 0.342627 -0.0467369 -19.0833 1.4397 -3.62078 0.5132 13.4377 0.373024 0.601301 -116.443 7.51956 -43.0804 2.52896 25.933 2.57826 -17.2757 230.085 -72.6271 77.1696 -23.9143 -37.8272 -24.4407 26.0671 -42.5655 -171.122 0.195029 0.179997 1.20491 -0.687283 0.598116 -1.14558 3.45416 -0.314222 1.2674 -0.168886 0.748499 7.54563 0.277334 2.37463 0.274409 1.63511 -49.59 -3.17474 -16.0243 -1.48732 -9.036 -26.3543 6.09306 -10.9178 3.4988 -6.65909 -39.6407 2.03722 -10.9927 1.2201 -5.62588 45.8825 -2.70516 16.3635 -0.851383 -1.38022 -0.935917 6.20654 237.239 5.85912 76.2057 1.74113 5.83844 1.82896 23.5618 1530.72 68.5411 500.523 22.3742 34.2144 22.6609 160.268 -757.929 108.457 -295.033 32.684 60.6224 35.018 -127.992 541.75 2109.27 1.06287 -3.21058 -2.32976 6.41603 13.4404 -1.81102 18.2968 2.16224 6.82087 1.99647 4.77925 -133.801 2.10986 -43.4936 1.33294 -25.6191 101.975 4.74701 31.5196 0.604526 18.9377 245.496 6.20209 85.9605 5.93676 57.493 -899.671 0.283197 -295.16 -2.64982 -178.361 236.228 18.9913 85.2265 7.19738 17.6706 7.16409 32.7887 -4182.11 42.6786 -1371.65 13.2971 26.365 13.7313 -442.305 -3347.63 -112.402 -1064.26 -33.8697 -20.7681 -39.0045 -321.297 7045.06 192.251 2436.62 85.3413 163.966 79.8048 871.823 2711.04 -1968.14 -0.322581 -0.288333 -2.22727 0.744218 2.51696 0.479352 -5.33138 0.0948854 -1.80922 0.110448 -1.11282 -12.3816 0.152306 -4.31521 0.407511 -2.69261 98.5759 1.01663 33.3223 -0.386636 19.9312 26.8686 1.38205 9.23835 1.08623 6.39698 -176.887 4.24963 -58.1135 3.04641 -34.5932 -66.0848 0.778731 -22.3015 0.255629 0.854846 0.265856 -7.61555 -398.768 3.25283 -136.974 1.06661 8.59855 1.10409 -48.342 -3272.13 -25.2374 -1101.37 -7.39642 4.53022 -7.72743 -374.349 727.529 28.3887 247.81 8.75231 23.0513 8.82069 86.1535 -728.133 -3303.3 -0.00643362 -0.0113439 -0.0105183 0.106843 0.00110609 -0.104982 -0.116074 -0.0524896 -0.0102782 -0.121119 -0.00420371 -0.48117 0.314091 -0.143648 -0.0763395 -0.0520926 0.399338 0.98236 0.129864 1.47451 0.111752 4.08553 2.72725 0.808036 1.45358 0.675924 -0.0755889 -0.916694 0.320333 -1.04085 0.355815 -1.57065 -0.475006 -0.268697 -0.180398 -1.09502 -0.184747 0.0791278 -15.3073 6.65733 -4.74848 2.28728 -1.62385 2.22228 -1.3543 -11.371 -18.6737 -3.74573 -6.44735 -28.018 -5.29564 -1.28408 117.169 52.8227 28.6077 16.7426 28.2869 16.793 2.37878 -18.8916 -91.3661 -0.201879 -0.289768 -1.07412 2.1493 1.87224 -1.20457 -3.54269 0.169809 -1.13469 0.163568 -0.64436 -12.1865 0.00690402 -3.81804 0.208919 -2.21443 43.7189 0.722127 15.3252 0.233196 8.96199 88.2994 -3.31005 28.969 -0.936294 18.1494 -122.099 -3.03724 -41.7114 0.819007 -25.3916 -46.6269 1.40651 -15.1585 0.453031 1.30996 0.477902 -4.80204 -384.389 0.144476 -123.129 0.0283698 4.27197 0.0949763 -37.9565 -1334.59 -18.0926 -460.556 -6.62523 -8.23793 -5.48293 -164.253 2720.69 -52.969 901.87 -20.499 -6.76262 -19.4265 295.266 -545.49 -2504.73 0.0506102 0.0354143 0.451257 0.349864 -0.477517 -0.482456 0.854603 -0.236745 0.308197 0.113415 0.202069 1.53012 0.168654 0.612619 0.626662 0.46178 -19.0917 -5.65104 -6.31903 -0.081431 -4.0057 11.9861 13.2698 5.04535 11.1284 3.57058 34.4977 -5.11723 12.0778 2.56465 7.03652 10.8231 -1.99649 3.80824 -0.646887 0.96407 -0.667249 1.40534 49.5833 3.648 18.753 1.04087 13.5482 1.13423 7.75145 605.796 120.169 201.094 41.2238 2.80521 40.1058 66.4041 307.975 228.307 120.897 81.2146 191.603 74.194 52.0863 121.839 507.914 +37 -0.555825 0.251463 -2.55869 -2.4058 -1.5437 2.88377 -9.85589 0.123611 -3.54219 0.141105 -2.17988 10.8617 0.109681 3.24616 0.504138 2.16975 96.0413 -1.41704 30.2744 -2.35326 16.9211 -92.6913 -6.95618 -27.81 -2.79157 -15.5458 111.292 2.70639 38.2919 2.17187 23.5769 -131.073 0.97051 -46.0096 0.458596 1.1037 0.360892 -16.9237 351.87 2.42343 109.255 0.693284 10.9841 0.810722 30.9879 -2703.7 18.2607 -869.982 10.1063 35.1023 5.90559 -269.066 -2678.42 -141.845 -836.914 -47.6376 -63.9467 -46.6272 -240.054 -1549.46 -3743.3 0.00419803 0.00689909 0.00904882 -0.0800638 0.0168077 0.0696005 0.0748385 0.000840187 0.0199246 0.0211749 0.0102212 0.28993 -0.52151 0.0877413 -0.346413 0.0512778 -0.362663 0.559347 -0.105309 -0.0994182 -0.0379191 -3.04468 -1.06218 -0.978335 -0.930092 -0.602451 -1.13018 8.72545 -0.370701 5.96447 -0.236772 1.00061 0.00926457 0.289731 0.0332346 0.191286 0.0352811 0.0677034 9.13808 -10.9552 2.86119 -3.73532 -7.27543 -3.53849 0.833086 10.9012 -11.1725 3.32381 -4.03789 2.02399 -4.05957 0.903824 -86.8379 -20.9335 -28.3701 -9.7372 -18.231 -7.9652 -9.06337 11.892 56.0772 -0.198567 -0.268085 -1.07428 1.81498 0.606754 -0.253518 -3.60524 0.25847 -1.14422 0.0897547 -0.638247 -11.5688 0.265828 -3.70665 -0.162564 -2.08476 38.0644 4.13035 13.1463 2.54933 7.00119 69.7536 -3.22101 23.9167 -2.8235 14.8626 -43.7874 3.31691 -12.7557 1.40921 -6.01362 -49.0935 2.27118 -15.8481 0.665035 0.755949 0.739273 -4.94624 -374.424 5.6958 -121.604 1.77444 -3.57539 1.89556 -38.4425 -1011.54 -79.0389 -345.565 -29.3829 -48.8158 -27.7242 -120.638 2010.59 -54.8416 683.699 -20.6859 -46.3925 -19.6222 237.319 -594.239 -2631.86 -0.209065 -0.109762 -1.79603 -1.65917 1.51166 2.12352 -3.49133 -0.187799 -1.17068 0.0536901 -0.695133 -4.71544 -0.628591 -1.57705 0.0740309 -0.95174 77.955 -0.733408 24.4156 -0.0925277 15.0267 -60.1719 -0.00172499 -20.2518 -1.76559 -11.1596 -103.928 5.38877 -35.5552 4.81853 -20.6262 -43.7284 -1.57605 -14.6407 -0.512087 0.402824 -0.512025 -4.91906 -151.934 -13.5088 -50.7761 -4.4041 1.52685 -4.42245 -16.9999 -2537.67 13.9498 -812.774 5.49579 -0.714239 4.62729 -249.321 -1636.66 -4.06084 -550.932 1.42981 -35.8313 -1.70819 -185.69 -486.836 -1939.69 -0.299677 -0.287706 -1.95514 0.933425 1.64827 0.452894 -5.09858 0.0644394 -1.66467 -0.0380195 -0.977468 -12.4104 0.109841 -4.44757 -0.0900431 -2.71117 81.3648 0.464435 27.1312 -0.119924 15.8591 33.6984 0.670518 10.8663 -0.0352875 6.79315 -116.687 -1.6028 -40.2846 -0.562567 -24.7291 -65.0588 0.538832 -21.4015 0.17178 -0.36791 0.195703 -6.94135 -401.497 2.35704 -140.578 0.804853 -2.04876 0.783738 -51.2888 -2539.54 -13.6133 -848.384 -3.28869 -2.18942 -4.36273 -284.176 912.432 16.6823 297.807 3.87979 2.63041 4.90268 95.1144 -737.921 -3269.79 0.00292829 0.00893709 -0.0446223 -0.0840303 0.755626 -0.359119 0.0520629 -0.0337222 0.00878556 -0.0290824 -0.00232627 0.385557 -0.175336 0.0947031 -0.174209 0.0328585 1.66776 0.311163 0.616971 -0.0808196 0.484966 -3.16545 1.19446 -1.08392 0.106224 -0.748774 -54.1304 1.62268 -17.9119 0.955033 -10.8735 0.69423 -0.298988 0.155603 -0.111648 -0.257761 -0.103749 0.000186713 12.4751 -3.78042 3.43083 -1.31863 -3.75467 -1.24085 0.655641 -46.7496 -5.98732 -16.7563 -1.75264 1.37792 -1.75539 -6.38142 -89.4327 22.2403 -30.3749 7.58306 1.63913 7.11966 -10.5217 8.2286 54.6933 -0.191265 -0.255353 -1.04384 1.73266 0.365212 -0.0442275 -3.36165 0.149384 -1.07858 0.100783 -0.621589 -11.0678 0.199154 -3.7445 0.169572 -2.2803 39.8948 1.86926 13.5008 1.33534 7.21065 61.8866 -3.25547 20.5321 -1.2346 12.3231 -26.7772 -4.19029 -7.65947 -0.699097 -3.66406 -44.3129 1.27753 -14.4166 0.40661 0.829757 0.415474 -4.58397 -359.782 4.28037 -121.183 1.40547 3.52575 1.45375 -41.3327 -1143.56 -38.0683 -385.726 -13.3383 -27.3142 -13.0091 -131.989 1657.83 -55.2982 551.302 -17.9016 -18.6323 -18.2827 183.019 -519.224 -2433.55 -0.00904433 -0.016945 -0.00816288 0.133923 -0.0110773 -0.141584 -0.155043 -0.0726403 -0.0429155 -0.0855716 -0.0101507 -0.729231 -0.217116 -0.216114 -0.315896 -0.0612953 0.331406 0.82307 0.0341234 0.876313 -0.184124 5.04816 0.401329 1.59674 -0.372729 0.996679 0.806529 -4.32302 0.152658 0.654857 -0.357931 -1.99336 -0.623594 -0.590945 -0.206359 -0.734998 -0.205435 -0.150724 -23.537 -4.67662 -7.27105 -1.55273 -6.80344 -1.5337 -2.05057 -10.0911 -16.7224 -1.82494 -5.50323 -17.8083 -5.56541 0.497102 142.716 8.1952 46.0041 2.15387 -6.49953 2.68949 14.2362 -22.7808 -125.36 1.46841 -3.03009 -0.783131 1.46976 2.54058 5.15917 25.5132 1.52074 9.13335 1.54892 6.4351 -126.555 3.08695 -40.8391 2.4076 -24.4275 33.3818 -3.28843 10.3417 -4.00242 5.86904 57.7803 11.797 24.1611 8.97294 16.8679 -173.228 -2.22656 -51.8895 -0.238137 -30.3514 332.465 13.6818 116.592 5.14088 14.0775 5.28847 42.8225 -3964.26 62.9111 -1294.48 19.6911 48.8755 19.8248 -413.835 -1067.2 67.3867 -339.266 19.2217 82.0901 19.0204 -102.451 1703.63 250.029 668.822 117.321 189.997 108.866 296.146 3851 1575.18 -0.0246353 -0.0224017 -0.178291 0.344869 -0.100397 0.0648146 -0.43788 -0.0639785 -0.13093 -0.040625 -0.0445011 -0.962453 -0.213091 -0.223094 -0.0348688 -0.0892029 6.71791 0.0924998 2.14297 -0.178243 1.1587 13.1317 0.0298434 4.6312 1.04716 2.66908 7.04173 -2.03836 2.65267 -2.08484 1.72512 -5.83734 -0.571061 -1.81555 -0.200468 -0.370979 -0.19184 -0.527847 -31.0127 -4.57858 -8.24507 -1.54304 -0.765267 -1.52235 -1.41218 -189.845 -1.91119 -61.6623 -0.579128 3.01588 -0.694123 -19.4706 375.017 2.1271 130.034 -1.10353 21.2085 -0.818122 46.7588 -69.1706 -278.084 0.291775 0.274025 1.82007 -0.832284 -0.872366 -0.674742 5.16764 -0.298933 1.47382 0.0246688 0.822596 11.4874 -0.145718 3.26377 0.448683 1.83949 -74.9076 -3.83218 -24.264 -1.9811 -13.8319 -31.9144 -1.56603 -9.34869 -1.02023 -5.8348 57.817 8.17872 21.0852 5.31751 13.3279 68.6431 -2.53136 20.7412 -0.816279 0.391017 -0.885988 5.51049 361.17 -2.98414 108.65 -1.01488 9.53658 -1.04432 28.102 2312.2 83.7092 757.266 27.1776 46.2174 27.1543 243.515 -917.833 -40.154 -283.031 -12.2265 -27.3829 -13.5636 -79.6289 810.493 3171.19 0.675793 -3.0325 -5.16252 -0.813155 3.90995 8.63386 11.6335 1.58205 4.84317 1.6501 3.7624 -126.379 1.53353 -40.9258 1.71264 -24.0577 225.966 -7.56414 68.6435 -5.25716 38.384 -31.1137 4.00916 -4.49557 4.67277 0.841868 -261.725 -0.15066 -78.4964 3.16632 -45.1139 150.198 13.8589 58.5467 5.7102 14.5122 5.70353 25.4973 -3950.14 30.7407 -1292.33 9.25177 34.3551 9.52762 -414.658 -7418.02 146.68 -2332.01 49.0239 98.3515 42.3727 -682.414 -892.878 67.3736 -186.393 53.1485 83.0111 48.6497 18.3465 1723.73 -4311.55 0.295843 0.281294 1.90338 -0.894602 -1.33135 -0.558865 4.88948 -0.076305 1.5251 0.0284391 0.95633 12.0793 -0.119131 3.71936 0.116586 2.35248 -84.2409 -1.00833 -27.7745 0.136255 -16.4436 -32.2979 0.285954 -10.2262 1.1188 -6.00683 93.5644 2.67243 32.0679 2.97237 19.6322 60.6073 -0.625634 19.3443 -0.202251 0.288068 -0.219706 5.87816 389.034 -2.54096 123.098 -0.836995 2.65066 -0.825859 36.6377 2796.29 24.6553 925.674 7.59588 0.425118 7.85503 304.478 -874.541 1.02615 -282.018 1.06337 16.0572 -0.331555 -87.8764 667.781 3078.94 -0.012701 -0.0350545 0.0525515 0.0982118 -0.632754 0.273823 -0.229149 -0.0356097 -0.0733898 -0.0663055 -0.0299466 -1.4869 -0.391142 -0.472025 -0.493725 -0.237761 -1.99518 1.27001 -0.65099 1.32051 -0.572584 3.75548 0.161712 1.35043 -0.634826 0.963751 43.2417 0.0886757 14.2336 -0.167116 8.53239 -3.1007 -0.324195 -1.00945 -0.0918393 -0.602901 -0.0788964 -0.324481 -47.3022 -8.30798 -15.2702 -2.79601 -10.486 -2.79187 -4.7661 56.8121 -23.9813 18.7555 -9.00773 -24.9316 -9.18684 6.28303 107.703 3.71657 37.9149 3.51107 -11.6819 3.68796 14.0086 -37.2949 -224.07 0.124141 0.180152 0.572158 -1.54482 1.00236 -0.387162 2.1785 -0.181564 0.611883 -0.0750667 0.232903 7.57652 -0.0145361 1.87019 0.0297934 0.827953 -23.288 -0.843008 -7.41294 -0.737181 -3.74158 -63.4658 6.72216 -23.3082 2.6126 -14.1791 -65.3699 2.20316 -21.1029 1.11286 -12.7354 28.6722 -1.54179 8.56797 -0.488467 -0.581644 -0.504933 2.17082 238.98 -0.30523 65.9623 -0.093134 0.701852 -0.104681 12.9039 710.905 18.9654 230.055 6.74897 16.8626 6.29499 72.02 -1955.52 127.284 -699.302 45.2295 44.7035 44.0938 -265.292 335.437 1546.59 -0.0107208 -0.00988105 -0.0775252 0.159791 -0.0456761 0.0254817 -0.181031 -0.0459747 -0.0545692 -0.0116888 -0.0160849 -0.426924 -0.301628 -0.112294 -0.145142 -0.0089743 3.27992 0.024536 1.07092 -0.339124 0.584949 5.47431 -2.06101 2.07334 -0.383861 1.37344 3.29982 1.10887 0.989517 0.453327 0.577509 -2.29266 -0.388659 -0.716222 -0.127082 -0.100068 -0.122744 -0.208717 -13.8344 -6.51738 -3.96565 -2.14173 -3.13839 -2.13133 -0.898523 -104.075 -0.626807 -34.2373 -0.27097 6.9878 -0.308232 -11.1113 140.659 -34.8472 51.2599 -11.7333 -6.12875 -12.0406 19.8304 -25.8092 -114.919 +38 -0.0137433 -0.0360737 0.0533561 0.259142 -1.50432 0.706356 -0.243696 -0.0769789 -0.0521615 -0.0267197 0.000795549 -1.55817 -0.29912 -0.388316 -0.0938286 -0.0667712 -2.00274 1.16724 -0.904347 -0.0170401 -0.659057 9.98425 -0.19733 3.63159 -2.02374 2.05662 108.452 -0.503233 36.3849 -0.172566 21.987 -3.24091 -0.685595 -0.823576 -0.234933 -0.24054 -0.220727 -0.0987197 -50.4777 -6.46794 -14.0024 -2.21419 -2.04022 -2.14661 -2.74822 56.3799 -21.7325 23.2659 -7.37305 0.508792 -8.08273 10.6359 288.506 -2.9568 102.401 -2.11239 -37.89 -1.66329 38.5864 -38.3118 -236.148 -0.212323 -0.290456 -1.19469 1.99532 1.75813 -0.846785 -3.78509 0.298457 -1.366 0.283752 -0.915605 -12.2062 0.126705 -4.74866 0.48234 -3.08938 47.8815 3.67332 16.0865 1.68493 9.06671 75.8786 -4.3836 23.3934 -2.68154 15.2375 -118.221 3.10643 -39.9367 3.10235 -24.7107 -50.6077 2.5705 -17.8472 0.80786 2.40062 0.85996 -6.51673 -384.719 2.54084 -142.619 1.08282 9.98974 0.998244 -57.0751 -1439.26 -78.4165 -482.576 -27.2896 -37.9531 -26.2083 -162.525 2164.15 -64.9805 688.239 -18.4878 -37.3774 -19.7564 205.775 -601.457 -2640.95 -0.00340098 -0.00881324 0.0358341 0.0848321 -0.648721 0.291103 -0.0617494 -0.0986346 -0.0188829 -0.110257 -0.00911777 -0.380321 -0.206395 -0.108438 -0.270025 -0.026114 -1.2697 2.32399 -0.566237 1.71306 -0.349173 3.26028 -2.44655 1.15545 -3.46675 0.572284 46.816 0.573496 14.4353 0.527204 8.10107 -0.840858 -0.896711 -0.26495 -0.289393 -1.00194 -0.302145 -0.0778387 -12.3091 -4.45463 -3.70819 -1.44984 -5.82847 -1.49542 -0.973368 33.7416 -40.9769 13.7896 -13.7654 -30.2274 -13.8096 6.26215 93.9748 -46.6835 32.6783 -16.0117 -66.2498 -15.6799 11.8026 -10.1779 -60.0912 0.199477 0.202303 1.22039 -0.902049 0.411732 -0.964708 3.33123 -0.0793642 1.00311 -0.0238378 0.535547 8.69109 -0.112824 2.35909 0.0609536 1.13942 -52.97 0.202755 -18.4198 0.718133 -10.9407 -32.714 2.33072 -12.1558 1.48255 -7.56332 -28.307 2.50025 -8.82885 1.82222 -5.45052 41.7231 -0.655104 13.0184 -0.206026 -0.155647 -0.203441 3.75186 280.032 -2.41168 81.8237 -0.751789 1.4261 -0.755019 19.534 1724.33 -3.06388 591.98 -0.844997 -13.7351 -0.884127 208.269 -889.815 40.0726 -320.298 14.5057 24.8089 12.9725 -123.02 464.511 2143 0.00327223 0.00121494 0.0236931 -0.0176485 0.0234212 -0.0241404 0.0556723 0.0495978 0.0746332 0.110349 0.00548043 0.0524072 -0.209658 0.0811211 0.0436381 -0.0709732 -0.986005 0.0363478 0.180606 -0.536104 -0.00388866 -0.637144 -3.6235 -0.866158 -1.69188 -0.736744 -1.65806 -4.2921 -0.531405 -1.59517 -0.754009 0.710388 0.42202 0.713949 0.150226 0.939198 0.139779 0.557029 1.69546 -4.52182 1.93817 -1.56085 0.94163 -1.49808 1.56054 30.775 -0.70846 -0.318359 0.272629 11.212 -0.349644 -6.90024 -17.2516 -65.4942 -17.5571 -24.2993 -30.6018 -23.1647 -13.6558 8.05749 29.6896 -0.431454 -0.184386 -2.94875 -0.799211 2.09534 1.92697 -7.67094 0.543179 -2.8588 0.398401 -1.82039 -7.95464 0.435022 -3.24613 0.268628 -1.9286 110.21 6.94964 33.7487 3.31558 17.9636 -30.1065 3.58741 -10.0364 3.47585 -5.30867 -150.103 1.38596 -49.5661 -1.8165 -30.01 -102.288 4.71226 -36.833 1.56058 3.42802 1.61856 -14.1303 -257.38 9.34883 -98.658 3.0705 5.72994 3.1715 -41.3476 -3089.33 -141.267 -976.067 -47.4853 -70.7091 -44.3436 -290.511 -850.593 65.1196 -283.758 22.1083 62.0289 22.7221 -94.7338 -1212.4 -4197.85 0.00115024 0.00204323 0.00170786 -0.0186732 0.00022303 0.0185704 0.0202165 -0.0854501 0.0247894 -0.12586 0.0211019 0.0885598 -0.171111 0.0630193 -0.445415 0.0726548 -0.0652731 0.798804 -0.156432 1.16796 -0.147781 -0.666962 1.65677 -0.521976 0.892472 -0.366065 -0.0163525 -12.1902 -0.288946 -3.88476 -0.425611 0.266491 -0.750717 0.247544 -0.240273 -1.10571 -0.259264 0.184683 2.87883 -3.70794 1.68606 -1.18091 -9.6516 -1.28355 1.03935 1.87102 -15.261 3.19834 -5.32926 -22.3164 -4.65279 2.79151 -17.8667 29.5574 -11.3116 9.59185 15.9017 9.55597 -7.35495 3.12254 16.334 0.596124 -0.210089 2.99337 2.64313 0.713693 -3.05513 10.2191 -0.220077 3.42252 0.00129221 2.1962 -9.04125 0.059097 -3.70288 0.281014 -2.52846 -121.528 0.125779 -37.4494 2.03619 -20.0204 99.6318 9.63185 34.4755 3.39593 20.7593 -51.9635 1.15091 -18.7714 1.69448 -13.0131 131.385 -1.82205 44.0404 -0.684735 0.112713 -0.634176 14.839 -291.819 1.2122 -112.171 0.337828 5.97096 0.457637 -47.5178 3700.46 2.74795 1175.41 -2.02318 -34.1565 0.586898 354.871 2816.69 193.993 963.772 70.6481 74.3737 65.6352 338.117 1501.52 4067.28 -0.00420401 -0.00380754 -0.0306091 0.0626976 -0.0191567 0.0108415 -0.0730437 0.052013 -0.0176272 0.165594 -0.0404149 -0.159026 -0.68387 -0.0248215 -0.0784044 -0.0252363 1.30475 -0.26688 0.49975 -1.10678 0.410498 2.46482 -6.57618 0.540481 -2.6138 0.363487 1.30619 1.90709 0.0366784 1.45833 0.0930907 -0.951838 0.450509 -0.259771 0.196793 1.4368 0.185354 -0.0586797 -4.98141 -14.2832 -1.07329 -4.78524 -1.63908 -4.53675 0.0609124 -41.7122 5.58251 -15.2967 1.83838 23.4633 1.62538 -6.04138 72.6743 -128.49 18.8955 -48.0587 -50.7968 -46.0093 3.30912 -11.0253 -43.8562 -0.165169 -0.253496 -0.739205 2.07202 0.564165 -0.720293 -2.93579 0.111149 -1.01708 0.186365 -0.645399 -10.8911 0.107325 -4.02128 0.620101 -2.67196 27.8528 1.02562 9.67005 0.501197 4.98634 78.8972 -5.07609 25.4518 -2.14203 16.274 -39.5698 -4.19892 -12.216 -0.128949 -6.54742 -39.1368 0.971271 -13.41 0.307165 1.58967 0.307465 -4.71073 -350.938 2.29379 -125.453 0.772698 13.1372 0.75408 -47.3503 -787.109 -20.0211 -270.448 -6.79321 -10.8611 -6.94924 -96.0626 2253.15 -87.2759 736.079 -25.9355 -33.1394 -28.1396 235.22 -463.759 -2214.98 -0.0197329 -0.0334086 -0.0361173 0.351012 -0.0548981 -0.320352 -0.34949 -0.167517 -0.123186 -0.170811 -0.0738126 -1.40052 0.00902757 -0.454071 -0.229375 -0.277931 1.48646 1.63482 0.52812 1.78964 0.296495 13.4598 2.71613 4.46662 0.814048 2.78423 3.63843 -17.6474 0.846874 -6.19003 0.405478 -4.64236 -1.49128 -1.61094 -0.489603 -1.52429 -0.518569 -0.573963 -44.0332 0.180667 -14.4236 -0.00212214 -4.82389 -0.0555955 -4.64582 -45.8832 -33.7379 -15.9867 -10.7882 -36.9359 -10.9192 -5.782 387.092 56.3475 129.411 21.6248 18.9065 18.499 43.3547 -54.814 -263.373 0.198524 0.188221 1.24127 -0.768586 0.513458 -1.12453 3.41749 -0.132211 0.963454 -0.0544558 0.560114 7.84409 -0.0898774 2.27659 0.0845511 1.21738 -54.3312 0.169464 -19.3714 0.836679 -11.7369 -29.4084 2.92321 -9.26428 1.09659 -5.73684 -34.3698 -0.164561 -11.0902 0.987232 -6.99458 44.1229 -1.06694 13.2457 -0.407538 -0.377843 -0.365002 3.41579 245.177 -1.79746 74.7197 -0.56757 1.8445 -0.627115 20.0983 1783.58 0.826793 623.449 -0.783334 -14.2949 -0.662909 227.351 -843.939 47.109 -272.123 18.5457 14.9434 16.1024 -83.7157 506.369 2065.01 0.163877 -0.975449 0.0292009 6.38345 7.13716 -4.95368 2.70843 0.0432835 0.987268 0.316513 0.593696 -41.8878 -0.781572 -14.0101 -0.188382 -8.96345 -1.29239 9.87063 0.727533 7.91177 1.74301 230.462 8.29953 78.0349 -1.63736 50.7805 -501.585 3.49971 -162.073 2.9194 -96.3837 33.5722 0.360405 11.8927 0.143227 2.64494 0.161093 4.43248 -1349.06 -16.8398 -450.755 -5.62049 -4.55604 -5.67098 -150.959 42.8996 -218.394 -11.3279 -72.895 -175.029 -69.8683 -20.4771 6240.3 179.33 2103.79 72.4609 -0.0237667 60.9572 716.092 369.904 -1611.81 -0.316575 -0.273047 -2.0617 0.641267 1.37401 0.786706 -5.7116 0.166339 -1.96159 0.255326 -1.16991 -11.5818 0.480185 -4.27099 0.523751 -2.82684 78.2748 3.00973 25.7714 1.46539 14.0019 24.5211 4.00306 9.31149 2.58819 5.86171 -93.8987 1.05731 -32.232 -0.456401 -20.0955 -77.2859 1.42668 -26.3546 0.44219 2.18453 0.461235 -9.16949 -368.447 10.0867 -131.547 3.25268 10.9922 3.39237 -49.6145 -2228.85 -62.1295 -740.215 -22.3574 -33.1436 -21.677 -242.708 703.24 80.615 257.006 30.4568 52.4586 28.3748 101.618 -929.587 -3511.55 -0.114031 -0.0834053 -1.00926 -0.673799 1.19811 0.972131 -2.00108 -0.526779 -0.577789 -0.013361 -0.36024 -3.50771 -0.122003 -1.27546 0.470031 -0.882449 41.0789 -2.69086 13.2676 -0.121521 8.28919 -27.6816 12.6138 -10.8758 4.34574 -6.28081 -78.1354 5.11945 -27.5609 5.74355 -17.2902 -26.337 -4.66924 -8.00828 -1.47533 -0.187974 -1.5301 -2.15219 -110.641 -2.56569 -39.1521 -0.808854 9.84897 -0.981315 -14.4686 -1254 51.5703 -409.703 18.4312 -0.808177 17.1993 -130.776 -852.93 254.396 -319.588 96.9253 85.3584 85.6913 -132.873 -308.118 -1154.89 0.445961 0.00775294 2.4799 1.45399 0.711969 -2.61041 7.53049 -0.0402528 2.34679 0.0754863 1.46633 0.334976 -0.0817804 -0.562504 0.225853 -0.589675 -104.919 2.68421 -35.0678 3.14842 -19.6354 49.8126 4.89048 16.7447 2.17424 9.63648 -51.4355 -1.34027 -17.9002 -0.605831 -11.9679 95.3698 -0.319233 30.442 -0.12464 0.694713 -0.111701 9.21749 10.8548 -1.76572 -10.9438 -0.525774 4.8814 -0.544572 -13.5673 3329.18 -53.3341 1112.34 -18.8173 -60.6519 -17.7586 372.679 1279.9 87.9311 430.094 34.0203 41.3081 29.0791 145.543 1073.61 3538.34 +39 -0.0262864 -0.0490946 -0.0232717 0.387102 -0.0307998 -0.409951 -0.46611 0.0699271 -0.147738 0.160955 -0.0783658 -2.12059 -0.059342 -0.676212 0.488913 -0.355764 0.87351 -1.62527 0.266294 -2.25748 -0.000292092 14.9143 -1.7242 4.78924 -1.55396 2.85756 2.22048 -1.76109 -0.0192736 -1.78411 -0.391727 -6.19879 0.614041 -2.00054 0.187397 1.42006 0.201358 -0.621193 -68.6977 -1.29228 -22.2472 -0.470661 10.5403 -0.439783 -6.97668 -24.5906 30.4267 -7.74265 11.3884 42.2852 10.2521 -2.34412 430.967 -31.9535 140.721 -10.1685 -28.2993 -10.3717 44.7351 -73.2779 -384.099 0.214056 0.291586 1.22166 -1.99373 -1.93022 0.890468 3.81598 -0.297461 1.21214 -0.156135 0.711853 12.2537 -0.142067 3.92611 0.00893055 2.11118 -48.9622 -2.71322 -16.6169 -1.47232 -9.26477 -75.8178 6.06835 -23.5769 3.59984 -15.2944 129.792 4.49424 44 2.59715 26.7869 51.0208 -2.56089 16.522 -0.862175 -1.26205 -0.850601 5.16026 386.216 -2.86314 125.503 -1.17183 0.33347 -1.01105 39.8311 1471.75 59.2853 496.82 22.519 33.7871 20.304 169.627 -2162.41 97.0292 -691.532 27.0913 54.8489 29.7918 -209.835 606.366 2658.37 -0.00898376 -0.0258783 0.122834 0.250316 -2.14311 1.01 -0.163112 -0.0260346 -0.0467982 -0.00036044 -0.0108133 -1.11674 -0.0921871 -0.323403 0.0793312 -0.122907 -4.35233 0.508848 -1.45309 0.31194 -1.06349 9.62019 0.856323 3.06508 -0.941145 1.81223 154.661 -0.275249 51.1299 0.202951 30.5734 -2.22114 -0.239751 -0.671899 -0.0818125 -0.00593514 -0.075033 -0.177934 -36.1432 -1.99294 -10.9962 -0.657668 1.70516 -0.645348 -2.96514 115.661 -8.34437 38.6251 -2.69565 -5.10898 -3.0405 12.9195 277.294 17.428 89.8078 4.88913 -17.0005 5.61567 28.1512 -26.8852 -167.971 0.316781 0.292475 2.23824 -0.832926 -2.98258 -0.298546 5.29017 -0.0603715 1.7654 -0.0548903 1.01763 12.565 -0.258006 4.35303 -0.170936 2.49648 -97.1486 1.07897 -32.7118 1.26582 -19.4297 -30.2072 -1.87104 -9.43118 -0.474237 -6.72373 205.055 2.54821 68.3437 2.03788 41.5723 66.2586 -0.49206 22.1135 -0.147893 -0.389412 -0.168856 7.38876 404.85 -5.52497 138.538 -1.78727 -3.50293 -1.90601 48.6005 3162.48 -20.9649 1062.47 -8.05357 -24.0782 -6.67403 358.831 -821.629 -35.9508 -263.238 -11.7984 -10.5149 -11.8862 -80.5364 737.669 3316.96 0.0103378 0.0038428 0.0748479 -0.0557468 0.0739144 -0.0761834 0.175882 -0.0748029 0.0791165 -0.179252 0.0392743 0.165761 -0.0854176 0.0822599 -0.438951 0.0122607 -3.11485 0.0523692 -0.61708 0.633958 -0.325639 -2.01256 2.94162 -0.90513 1.58729 -0.790723 -5.23263 -0.619785 -1.12659 -0.549483 -0.910328 2.24429 -0.636009 0.922798 -0.21256 -1.52332 -0.212305 0.420753 5.36267 -1.84211 2.37059 -0.626428 -9.46578 -0.62292 1.17406 97.2203 -0.938498 23.7063 -0.504781 -13.012 -0.484143 2.32546 -54.493 52.8255 -22.4099 19.6115 28.4569 18.688 -10.0744 25.4556 93.8107 -0.320998 -0.172689 -1.97371 -0.157096 -0.241476 1.78266 -5.70711 0.36632 -1.89128 0.171314 -1.17541 -7.45003 0.201421 -2.22353 0.069971 -1.41869 73.7674 6.81569 22.8688 3.28352 12.0185 -5.91785 -0.572947 -2.46393 0.797761 -1.97518 17.2985 1.22501 5.98208 -0.112254 3.09214 -76.1011 3.16986 -25.3086 0.977494 1.43839 1.05029 -8.42932 -241.053 4.31213 -74.7834 1.38357 1.44888 1.39672 -21.3901 -2067.8 -134.996 -658.541 -44.2996 -67.2171 -43.4129 -200.059 -167.196 -11.2731 -65.0272 -4.00514 14.3499 -3.91428 -28.0938 -902.015 -3244.21 0.0138761 0.0385227 -0.0589347 -0.103179 0.692758 -0.301204 0.243884 -0.0787848 0.0682558 -0.0991628 0.0268131 1.66969 -0.224211 0.467018 -0.345768 0.204528 2.25244 1.76352 0.67679 1.61808 0.524513 -3.6853 -0.164005 -1.22575 -0.0590966 -0.765244 -50.7927 0.550705 -16.9597 0.177613 -10.2417 3.21485 -0.689797 0.958081 -0.239787 -0.867378 -0.222294 0.243208 54.2769 -4.85361 16.1605 -1.68085 -7.4708 -1.55226 4.07434 -64.5648 -33.8326 -20.1448 -11.6863 -31.0223 -11.3498 -5.84886 -98.7227 -3.0981 -32.8846 -0.929862 -1.25883 -1.14357 -10.9091 37.6691 243.487 -0.456638 0.145793 -2.21871 -1.82538 -1.64543 2.73977 -7.82792 0.312879 -2.91235 0.155164 -1.89158 6.27424 0.0570747 1.60783 0.16439 0.920814 90.0777 2.29358 27.8287 -0.305048 15.0689 -68.8071 -8.09674 -23.9848 -2.75721 -14.7676 119.802 0.96861 39.8868 1.45074 24.6738 -100.643 2.63252 -36.2268 0.878224 1.25209 0.906916 -13.8618 202.51 1.26935 57.1458 0.307155 3.58988 0.463217 12.225 -2742.81 -50.4879 -872.663 -17.0233 0.872455 -16.9435 -264.021 -1945.24 -161.206 -668.903 -57.0533 -59.1273 -53.4665 -236.868 -1150.18 -3163.44 0.0739045 0.0521239 0.656586 0.497295 -0.711244 -0.688979 1.28407 0.60792 0.342465 0.0499591 0.199562 2.17701 -0.75624 0.85141 -0.647988 0.510787 -27.9877 7.32448 -9.74013 1.02091 -6.12673 19.5501 -18.9417 8.14709 -10.3941 4.62448 48.4957 0.0402919 16.8519 -2.65707 9.6869 16.7328 5.30492 4.84976 1.6899 0.465289 1.76758 1.12741 68.1937 -15.7658 25.377 -4.62853 -13.5078 -4.94891 10.1623 894.753 -153.843 307.24 -52.3486 -19.0644 -52.4387 108.352 576.427 -366.188 225.75 -142.676 -199.702 -121.79 99.9602 193.82 724.285 0.166525 0.255275 0.752116 -2.08206 -0.666956 0.768092 2.9599 -0.102133 0.873025 -0.123735 0.484735 10.9675 -0.10996 3.27668 -0.273445 1.75269 -28.3393 -0.514318 -10.1025 -0.247201 -5.43748 -79.2793 4.83595 -25.1671 2.1624 -16.3824 46.7795 3.90733 14.9895 -0.587495 7.78008 39.4581 -0.891011 12.1657 -0.296008 -1.03251 -0.268148 3.40526 353.4 -2.3503 109.732 -0.797163 -5.68917 -0.744881 31.1558 800.857 10.4005 280.137 4.59549 6.10065 3.881 102.53 -2264.06 82.6587 -731.876 23.42 33.4902 25.2385 -228.515 467.566 2232.13 0.0101138 0.0171681 0.0186717 -0.179434 0.0232999 0.164961 0.179125 0.0549557 0.0671569 0.117125 0.036568 0.7197 -0.434282 0.198868 0.143228 0.109289 -0.768462 -0.714079 -0.24855 -0.94018 -0.0903627 -6.88052 -3.4904 -2.543 -2.22574 -1.55825 -1.54423 12.1363 0.084822 6.9546 0.265214 2.37937 0.490676 0.861257 0.186611 1.04319 0.202375 0.328056 22.6278 -9.09834 6.68948 -2.9506 3.01038 -2.97562 1.67022 23.7204 14.7443 7.76104 5.06836 19.4032 4.53345 2.51584 -197.878 -69.1045 -71.1329 -26.8603 -44.3601 -24.262 -27.1116 28.094 135.136 0.322581 0.288333 2.22727 -0.744218 -2.51696 -0.479352 5.55307 0.0592348 1.71566 -0.0756465 0.960044 12.0163 -0.378224 3.95472 -0.120148 2.53554 -97.4889 2.19501 -33.9409 2.32793 -20.2731 -28.476 -5.86622 -10.0267 -2.93164 -6.78755 168.481 -5.10308 54.4018 -2.05648 31.7869 71.6951 0.625282 22.8152 0.229502 -0.503452 0.199515 6.87546 375.583 -7.76578 124.198 -2.40722 -2.37693 -2.63688 40.7417 3200.36 -39.9 1100.78 -15.4094 -43.7413 -13.9746 390.169 -817.181 -120.766 -283.7 -47.2063 -61.9312 -43.1466 -102.511 822.798 3301.37 -0.268749 0.947625 -0.366342 -7.22114 -13.9811 8.91427 -4.44168 -0.288594 -1.67932 -0.299334 -1.26069 40.6929 -0.118619 13.2494 0.113137 7.52473 16.2138 -5.80171 3.63434 -3.49814 0.426269 -260.706 -3.92186 -89.3529 2.4214 -58.198 982.563 6.36186 318.716 8.42622 191.037 -55.0566 -2.3893 -20.0013 -0.766413 -2.52179 -0.856644 -7.74998 1310.58 -2.48991 430.146 -0.857955 2.92589 -0.979797 138.944 -538.201 127.937 -140.292 42.5497 76.7494 41.4744 -20.4032 -7059.21 -104.179 -2399.32 -41.2653 10.3014 -37.114 -829.676 -606.623 731.184 -0.202753 -0.174626 -1.28134 0.593223 -0.608813 1.28355 -3.65804 0.21888 -1.1526 0.157828 -0.698801 -7.40709 0.0727012 -2.32458 0.11795 -1.45097 48.6477 2.79453 16.7994 1.2586 9.29006 22.684 -3.89646 6.95952 -1.71169 3.8987 41.6056 0.27867 12.2905 -1.06275 7.06228 -49.4983 1.9272 -15.9434 0.584251 1.3477 0.600069 -4.87392 -235.639 1.4797 -75.5001 0.513608 2.42751 0.543037 -23.1138 -1385.23 -56.1535 -474.897 -19.5597 -27.2022 -19.1754 -165.793 650.554 -70.724 206.121 -21.6986 -29.9749 -21.8385 60.6556 -595.361 -2248.14 -0.0103316 -0.00885964 -0.0773276 0.158173 -0.0583248 0.0324354 -0.181305 -0.17271 -0.0583853 -0.305959 0.029429 -0.372603 0.0147009 -0.0960579 -0.44829 -0.0205733 3.1474 0.633657 1.14157 1.88438 0.446589 6.49819 4.07296 2.37631 2.08598 0.744717 3.8037 -3.04527 2.8728 -0.980936 2.10114 -2.38623 -1.51968 -0.778537 -0.499717 -2.69099 -0.509495 -0.247606 -11.7527 0.30911 -3.32983 0.116729 -9.43039 0.115452 -0.806262 -96.0794 -13.1401 -33.9352 -5.03236 -38.6006 -4.3285 -12.6139 200.223 84.7701 71.3915 31.5436 43.7667 29.917 26.6649 -27.9166 -108.855 -0.370933 -0.00634703 -2.04527 -1.13349 -1.23516 2.49654 -6.26357 0.146461 -2.19115 0.0929063 -1.46754 -0.274232 0.123932 -0.632798 0.416909 -0.62526 86.5311 -0.791772 29.082 -2.11766 16.3787 -38.8324 -5.65475 -14.7586 -1.67715 -8.88732 89.2326 0.551979 28.8678 0.923963 17.6307 -79.3249 1.21942 -27.3399 0.420316 0.736678 0.406697 -9.6915 -8.88641 2.67651 -14.6595 0.879043 9.0047 0.935596 -12.6709 -2745.71 13.9057 -920.781 5.30112 39.89 5.08183 -310.639 -997.776 -100.106 -364.494 -38.1089 -31.8972 -32.96 -141.712 -892.985 -2942.74 +40 0.0015191 0.00282931 0.00149411 -0.0226176 0.000809104 0.0239474 0.0269367 -0.076609 0.0111975 -0.0868691 0.0253685 0.122209 -0.0891589 0.0117122 -0.124375 0.0727629 -0.056082 1.46968 -0.0196708 1.48217 -0.15853 -0.871415 0.773525 -0.523245 -0.743785 -0.325311 -0.0583316 9.15641 1.77745 5.65395 1.71649 0.35823 -0.678872 0.139192 -0.215699 -0.769778 -0.218421 0.0584511 3.95903 -1.92495 0.693417 -0.570181 -2.68504 -0.59654 -0.184393 1.57879 -27.5776 0.545408 -9.40005 -27.8116 -9.60919 0.187192 -25.1805 14.8275 -12.9113 4.51811 -14.4239 4.86093 -7.29124 4.23476 22.1704 0.155227 0.215577 0.784732 -1.63894 0.481935 -0.244874 2.76724 -0.228609 0.870388 -0.091111 0.430727 9.05946 0.124685 2.71566 -0.132217 1.62451 -31.4508 -2.89145 -10.0695 -1.96579 -4.66489 -62.3261 9.01846 -21.8062 5.17166 -13.194 -32.4064 -0.860484 -11.0498 -1.01314 -6.95883 36.9988 -1.97206 11.9045 -0.604647 -0.718095 -0.678213 3.66376 285.538 2.71008 88.8577 0.624116 -2.67035 0.894791 25.4901 945.376 61.0991 307.022 20.7452 42.1441 20.9587 96.7947 -1777.61 156.389 -614.579 50.4812 87.1556 50.5648 -220.261 439.719 1941.55 0.00688941 0.0185284 -0.0802499 -0.178563 1.43092 -0.654826 0.125086 0.0515552 0.0417929 0.0149131 0.0172026 0.799563 0.0325243 0.2658 -0.167174 0.13093 2.84347 -1.51763 0.92782 -1.155 0.704661 -6.86256 1.09619 -2.31046 1.89226 -1.35568 -103.265 -4.56137 -33.4538 -2.81668 -19.7171 1.70333 0.470638 0.568864 0.159687 0.137426 0.155008 0.191413 25.8779 0.704523 8.61206 0.213634 -3.60237 0.202644 2.86946 -75.5636 26.4487 -24.8535 8.87466 20.1896 8.97015 -8.10832 -197.807 20.3705 -66.447 7.5043 35.5882 7.50917 -22.5233 20.6176 124.129 0.271162 0.277413 1.68349 -1.06339 -0.892444 -0.479846 4.52834 -0.0301219 1.49497 -0.0442147 0.959075 11.9179 -0.129257 4.13938 -0.290354 2.86507 -73.0703 0.636143 -23.9845 0.642413 -13.8851 -38.5654 -0.852052 -11.6461 -0.100326 -6.9014 61.3562 4.61551 22.6795 2.76814 15.2924 56.7167 -0.241213 18.7937 -0.0687334 -0.310197 -0.0958546 6.19905 384 -2.76026 131.63 -0.922924 -6.07676 -0.968682 46.4024 2378.66 -11.9622 785.691 -4.70635 -11.3899 -3.68749 256.641 -1048.97 -18.033 -328.919 -3.91908 -4.26467 -5.24204 -95.7876 631.438 2920.32 0.424147 0.0655038 3.19306 3.69806 -1.69507 -4.12851 7.21626 0.106816 2.33574 0.188542 1.34638 2.82555 -0.111967 0.942475 0.314443 0.562074 -132.882 3.90442 -40.6159 2.50678 -25.0155 133.507 -1.69731 45.2517 0.29071 26.6554 119.999 10.0443 40.6881 7.42361 23.8674 92.0807 0.921881 30.1175 0.302615 1.66685 0.302717 9.66166 91.4114 -2.41216 30.4937 -0.818932 6.80615 -0.884844 10.18 4147.48 -74.7927 1308.69 -22.1385 -44.5098 -22.4804 389.165 3614.89 -12.4976 1219.59 -8.73922 18.1923 -8.0125 416.112 1044.41 3561.26 0.297367 0.159178 1.82498 0.117018 0.49513 -1.8058 5.28696 -0.331762 1.70469 -0.0727188 1.00126 6.86714 -0.0933281 1.80157 0.22425 1.09605 -68.2089 -6.43468 -20.973 -3.19478 -11.0443 4.4081 1.28836 2.35384 -1.14279 2.1858 -35.4694 -1.41326 -10.2293 -0.471003 -5.99512 70.4987 -2.86902 23.0245 -0.885773 -0.568135 -0.966142 7.35091 222.193 -1.98306 63.583 -0.635544 4.89292 -0.642145 14.1775 1911.99 127.301 605.695 41.3516 65.1174 40.6022 181.447 124.541 24.6251 58.2036 7.21644 -21.021 6.91691 30.5258 835.61 3002.66 0.0353275 0.0628974 0.0457647 -0.561673 0.0509682 0.556836 0.620911 -0.0577196 0.198192 -0.0454492 0.109588 2.72616 -0.137014 0.88786 -0.0836673 0.514374 -1.74909 0.85446 -0.427775 0.444494 -0.0187901 -20.0616 0.0721892 -6.72666 -0.999519 -4.13184 -3.73697 14.1882 -0.761461 8.7795 -0.216711 8.18478 -0.500724 2.65378 -0.175693 -0.389076 -0.177478 0.836625 88.6199 -2.96052 29.1022 -0.972732 -1.77646 -0.959571 9.41758 50.1367 -16.2255 13.7747 -4.75683 -8.41536 -4.8917 2.62933 -537.416 0.368345 -179.979 0.4706 -18.9577 0.00355256 -60.6206 95.9029 502.147 0.534079 -0.173434 2.62332 2.22863 1.23465 -2.89086 9.15546 -0.173157 3.44651 -0.119022 2.25946 -7.46376 -0.00111792 -2.11594 -0.187974 -1.16082 -106.504 0.0824536 -31.9662 1.39147 -17.1435 84.0075 5.21518 29.6313 0.766937 18.3319 -89.8938 -1.62608 -30.1579 -1.44209 -19.1729 117.711 -1.42657 42.7156 -0.557523 -0.929108 -0.504677 16.6725 -240.903 -0.0731153 -72.3541 -0.0285017 -4.10731 -0.0533812 -18.5192 3242.99 2.97207 1012.77 -0.659137 -21.9562 1.30255 293.287 2374.97 108.797 823.229 39.8198 23.1981 36.0587 295.661 1345.24 3690.71 -0.0595813 -0.0548219 -0.444413 0.908861 -0.251292 0.119718 -1.03521 -0.185715 -0.249732 -0.146955 -0.0988257 -2.28969 0.0916233 -0.421802 0.0696191 -0.307552 18.9436 0.253882 6.18984 0.372576 3.58015 35.7299 2.12488 12.0633 1.47285 6.35564 17.1342 2.83418 6.91593 1.90191 4.25235 -13.4899 -1.63247 -3.68083 -0.612451 -1.30186 -0.55721 -0.694175 -71.7235 1.88526 -16.7987 0.453699 1.42848 0.50075 -0.935191 -605.618 -6.94305 -199.372 -2.25611 -9.76439 -2.43108 -64.8446 1053.48 52.986 357.026 24.6403 37.3741 21.0104 123.922 -156.256 -624.261 -0.164337 -0.252384 -0.731702 2.06563 0.505005 -0.69184 -2.92102 0.104566 -0.863333 0.0808262 -0.474235 -10.8433 0.106038 -3.39171 0.182843 -1.8403 27.5701 1.00127 9.47407 0.962969 4.95001 78.6539 -7.8923 25.9563 -3.90184 16.7689 -35.4204 -4.33662 -9.22436 -0.579819 -3.23346 -38.9398 0.912849 -12.0217 0.290344 0.652056 0.28221 -3.40404 -349.398 2.26619 -111.758 0.791656 3.74497 0.723093 -34.2964 -779.12 -19.5552 -265.86 -7.13568 -19.5464 -7.0611 -92.1509 2246.2 -140.922 744.907 -44.3449 -66.6674 -45.9816 245.749 -461.425 -2204.38 -0.00955669 -0.0267085 0.0429679 0.0268965 -0.273783 0.110126 -0.169259 0.0988267 -0.0429536 0.0611279 -0.00728421 -1.11964 -0.120646 -0.353207 -0.252411 -0.166982 -1.76841 -1.50859 -0.615127 -1.4289 -0.494235 1.03136 1.90353 0.398663 2.60435 0.331223 18.1452 -0.0024607 6.30849 0.0493969 3.82791 -2.24831 0.871366 -0.632243 0.338259 0.535667 0.312717 -0.130259 -35.2023 -2.53563 -11.3255 -0.773766 -5.30352 -0.730849 -3.49071 54.5861 31.1586 18.748 10.0173 29.533 10.4993 6.61202 29.6612 36.8233 10.9976 17.3147 50.1855 15.7351 4.40596 -26.5465 -162.164 -0.295843 -0.281294 -1.90338 0.894602 1.33135 0.558865 -5.0928 0.0132844 -1.45424 -0.00290393 -0.887151 -11.7229 0.171246 -4.0575 0.125174 -2.52948 83.3119 -0.412105 28.5483 -0.997957 17.0089 34.2301 -2.56979 10.543 -1.28689 7.18749 -89.1178 -1.29719 -30.1266 -2.65655 -18.1434 -65.7526 0.00847791 -19.898 -0.00225826 -0.160413 0.0531903 -5.31834 -366.414 3.45572 -125.32 1.30719 2.48475 1.23299 -43.7751 -2734.96 2.06416 -930.701 5.15189 15.6823 2.4964 -323.378 982.309 -38.9021 312.144 -17.2752 -17.5945 -14.9475 93.5128 -754.599 -3079.79 0.236274 -0.321552 0.945739 6.19604 4.80625 -5.77711 3.90496 0.347429 1.41396 0.129598 0.846183 -13.8081 0.159826 -4.52846 -0.308159 -2.86176 -41.8572 8.8814 -12.9753 4.83279 -7.65626 223.696 9.21824 75.5193 8.07927 44.7183 -337.774 -1.74651 -109.437 -5.09617 -67.2065 48.4037 2.87496 17.0685 1.00033 1.11333 1.01666 6.32005 -444.711 3.4123 -146.659 1.12255 -6.78503 1.1673 -47.8303 1389.41 -195.376 441.684 -61.0697 -105.237 -62.3422 133.118 6057.09 195.048 2037.97 73.4769 174.509 68.3719 691.205 533.32 857.283 -0.339954 -0.276886 -2.33896 0.492115 2.31493 0.759158 -6.1334 0.266119 -1.87572 0.207475 -1.16636 -11.7446 0.484967 -3.85219 0.2868 -2.2753 88.8014 3.50435 30.2177 1.65326 17.1892 18.8178 0.0863324 5.66037 0.0118491 4.37817 -158.2 -1.19924 -53.4339 -2.15043 -32.2085 -82.9935 2.32134 -26.2195 0.67864 1.74409 0.7524 -7.75633 -373.628 10.1868 -123.24 3.5316 5.96521 3.33985 -40.2502 -2528.59 -72.1906 -858.373 -24.0584 -37.4262 -23.7269 -293.913 539.674 4.78109 168.83 -2.66295 2.50903 -0.334853 48.7092 -998.237 -3714.53 -0.0850969 -0.0809614 -0.632562 1.29917 -0.346741 0.120629 -1.49333 -0.167923 -0.378711 -0.183881 -0.105059 -3.40493 -0.0225871 -0.569227 -0.102747 -0.276225 25.7466 0.534719 8.28489 0.998054 4.39347 53.3735 2.34466 18.1361 1.78237 9.74643 22.613 1.56587 9.07607 1.20042 5.73294 -19.6544 -1.50858 -5.51588 -0.552564 -1.66621 -0.500177 -1.13987 -107.399 -0.475161 -23.94 -0.163761 -2.19443 -0.109143 -0.130082 -785.957 -12.8824 -256.161 -4.23717 -22.368 -4.55751 -81.4066 1644.55 57.2443 557.994 22.714 44.1502 20.5941 192.808 -229.937 -922.461 -0.535075 0.0230121 -3.12281 -2.06975 0.419888 2.87017 -9.03526 0.0802678 -2.95079 0.00339894 -1.94418 0.994267 0.146352 0.222814 0.109597 0.0117383 132.119 -3.0764 44.3762 -3.84913 25.0763 -70.908 -6.92172 -23.8238 -2.39437 -13.1555 -30.3343 -2.21312 -9.02085 -2.82872 -3.85366 -114.427 0.652959 -37.6653 0.256682 -0.0401526 0.233063 -12.2538 32.219 3.16462 8.39938 1.07834 2.37435 1.07258 1.04258 -4192.26 60.7366 -1405.31 22.2986 73.9321 20.725 -473.943 -1821.94 -124.487 -612.028 -46.6903 -46.7999 -41.1494 -206.679 -1288.14 -4145.85 +41 0.426067 -0.0236366 2.25367 1.4323 1.1745 -2.57254 7.55502 -0.019437 2.31372 0.0518315 1.38661 -1.02096 -0.181125 -0.909871 0.000656944 -0.963363 -84.5921 -0.689424 -27.5988 -0.620697 -15.1308 55.1839 -2.88191 20.0962 -0.341329 12.0105 -84.6747 -0.649519 -28.9806 0.290943 -18.0191 100.474 -0.0761849 31.7086 -0.0486369 0.572477 -0.10936 9.36468 -33.0745 -3.91689 -23.3302 -1.50186 0.00514504 -1.45148 -16.1717 2381.39 20.2792 783.789 7.043 19.6316 3.87383 254.885 1594.6 -50.8493 566.443 -14.7867 -0.520905 -18.7029 211.56 1187.74 3443.64 -0.0132769 -0.0369661 0.0569651 0.0870845 -0.606862 0.260896 -0.236688 -0.0815338 -0.0940068 -0.148537 -0.0640987 -1.55348 0.215011 -0.613233 -0.0750558 -0.457421 -2.28307 1.16619 -0.751424 1.62307 -0.52298 3.31167 -4.34354 0.939622 -3.47687 0.66664 40.8067 0.0547835 14.0285 -0.0185441 8.78404 -3.16458 -0.732368 -1.19257 -0.251704 -1.33203 -0.283292 -0.484689 -48.9628 4.50237 -18.3375 1.35326 -1.59557 1.42748 -7.43154 68.6265 -23.1403 22.6973 -7.13057 -32.3254 -7.1126 7.44932 94.4526 -81.7868 28.4905 -27.2287 -65.5155 -29.1013 7.45205 -37.6101 -227.925 -0.467401 0.149428 -2.27638 -1.87945 -1.59979 2.76904 -8.4863 0.0437414 -2.85858 -0.0526905 -1.7907 6.44834 0.196367 1.94041 0.0357153 1.10921 80.658 0.350146 27.5709 0.111104 15.203 -72.2315 -3.51296 -22.2024 -3.01882 -12.387 115.452 -1.08375 38.0992 -0.854941 23.2987 -115.56 0.219952 -38.8044 0.216348 -0.616883 0.0702345 -13.1118 208.701 4.2592 65.07 1.457 0.808413 1.38099 18.7208 -2143.44 -18.6299 -727.182 -2.61059 -9.70475 -4.8364 -250.638 -2082.01 -74.8097 -658.719 -21.7927 -66.1532 -23.1027 -196.299 -1398.77 -3419.4 0.00531189 0.0140072 -0.0590591 -0.134739 1.06011 -0.480358 0.0887074 0.0243439 0.0247275 0.0679986 0.0113706 0.601759 -0.0317924 0.154549 0.198008 0.0528675 2.5634 -1.2037 0.758323 -1.78079 0.356306 -4.88648 1.99606 -1.62176 0.224629 -0.945551 -72.8832 0.240117 -23.1063 1.31345 -14.2123 1.11105 0.203471 0.330098 0.0689377 0.568936 0.0642564 0.0834913 19.389 -0.682093 5.47652 -0.246646 4.26138 -0.278592 1.16109 -83.4464 26.058 -25.76 9.24434 38.5571 8.4642 -7.25396 -132.911 35.8678 -44.3258 12.2239 3.76338 12.2191 -14.9184 12.3695 82.8852 0.489844 0.0508053 2.9601 1.60374 -0.541629 -2.61403 8.334 -0.0107054 2.83133 0.0453278 1.73673 2.19152 0.0832413 0.37092 -0.100247 0.159032 -123.187 -3.435 -38.8847 -1.47045 -21.7446 57.8979 -6.35564 19.5965 -4.20679 11.883 38.3436 -1.20007 12.8048 -0.86988 6.85141 106.343 -0.0758011 35.9207 -0.0417465 0.45831 -0.0225982 12.2853 70.8994 1.79745 15.8852 0.604265 -2.14327 0.603072 0.109643 3844.88 77.4545 1238.85 23.3911 37.6897 23.135 385.732 1567.67 -106.858 528.4 -38.3372 -70.3227 -36.4349 180.09 1206.18 4035.32 -0.0409525 -0.0369925 -0.303115 0.615454 -0.184212 0.0991945 -0.728105 -0.192354 -0.290551 -0.257589 -0.157116 -1.5959 -0.242751 -0.731247 -0.416684 -0.533098 11.329 1.00887 3.72822 1.26162 2.04639 23.1844 3.50293 7.9244 2.85728 4.63536 13.1963 1.27645 3.71664 0.32493 2.36079 -9.70888 -1.72101 -3.66678 -0.542676 -2.30066 -0.603982 -1.51206 -51.6369 -5.24328 -21.5188 -1.70561 -9.00109 -1.80557 -10.0312 -317.566 -20.0247 -105.175 -6.81702 -24.4759 -6.82074 -34.6211 655.022 67.8649 222.199 21.8659 56.466 22.5326 76.6613 -115.078 -464.899 -0.724401 0.692904 -2.35758 -3.17202 -2.39129 2.35382 -12.732 -0.646521 -4.44076 -0.683139 -2.81152 30.0325 0.369044 9.55541 0.206093 5.78198 90.1049 -6.25815 29.6524 -4.77578 15.991 -113.297 -7.0666 -40.0195 -7.30459 -25.4059 175.328 1.04593 57.4774 0.596659 34.9226 -167.831 -5.81508 -57.7278 -2.08393 -6.21516 -2.06945 -20.378 976.274 8.09435 315.713 2.68124 4.87099 2.66905 98.6815 -2582.81 114.289 -855.133 35.4953 87.2063 35.9053 -281.055 -3035.03 -131.402 -1052.69 -44.3687 -136.706 -46.541 -378.56 -1966.52 -3660.27 -0.044587 -0.0769461 -0.0878667 0.774563 0.0318425 -0.733056 -0.764333 -0.0806247 -0.244774 -0.0285524 -0.13591 -3.31139 -0.43814 -1.04181 -0.260872 -0.584859 3.56731 0.656093 0.984295 -0.448334 0.333599 29.1969 -1.68252 10.1813 -1.79778 6.33549 -2.31843 3.13658 -1.57501 2.05436 -1.44495 -9.82694 -0.695864 -3.19789 -0.247018 -0.252332 -0.238509 -1.00348 -106.88 -9.44949 -34.3182 -3.34067 -5.6411 -3.21133 -10.5163 -108.622 -13.474 -32.1685 -4.97827 8.89031 -4.88812 -8.31932 825.424 -28.0602 283.908 -11.2492 -30.8445 -10.7772 100.682 -112.306 -597.168 0.184249 0.263361 0.927467 -1.95229 -0.5297 0.44596 3.20128 -0.0307978 0.963527 -0.0431442 0.584389 10.9995 0.283805 3.51984 0.0864607 2.12622 -39.5343 -1.51902 -13.3941 -1.16073 -7.85373 -76.7501 3.59889 -23.5324 0.684148 -14.7782 36.1172 1.67745 14.5784 -1.55409 8.81215 41.7161 -0.208508 13.0441 -0.0512836 -0.29684 -0.107338 3.77551 344.555 6.06175 111.89 1.81706 1.92745 1.87135 35.4308 1263.89 35.5723 426.229 11.3826 28.5446 11.4285 145.06 -2262.95 46.6433 -720.123 14.1671 -4.6454 16.0442 -214.399 483.205 2226.22 -0.0245422 -0.0219447 -0.178164 0.335493 -0.103036 0.0700416 -0.436226 -0.007713 -0.199352 -0.220422 -0.106855 -0.94282 0.0156506 -0.507623 -0.947081 -0.350538 6.71313 0.160195 2.0269 0.730257 1.06078 12.7747 3.53318 4.08479 1.8838 2.10358 7.22684 -2.8414 1.72737 -2.92142 1.02744 -5.81528 -0.071005 -2.42117 0.0041893 -1.96885 0.0112307 -1.12432 -30.38 0.335185 -14.2868 0.112495 -20.3608 0.0683838 -7.5109 -189.71 -3.18642 -59.4605 -1.38021 -14.0998 -1.78619 -17.349 364.821 68.7837 118.492 22.021 37.1025 22.6243 37.2815 -68.9092 -275.769 -0.160502 -0.207609 -0.878382 1.43891 -0.502926 0.465057 -2.84265 0.160659 -1.03376 0.101959 -0.635361 -8.70313 -0.270552 -2.98083 -0.30295 -2.11928 36.1511 0.872618 12.9678 0.43964 7.6469 55.1757 -7.98978 19.6829 -5.26738 12.2271 33.3319 2.32297 11.9159 1.81397 7.24114 -37.7596 1.35899 -13.3845 0.533247 0.807975 0.432338 -4.9975 -273.632 -5.72404 -92.9668 -1.92238 -6.44997 -1.92837 -32.1983 -1115.89 -20.2974 -391.347 -6.9619 -11.6772 -6.97503 -143.548 1586.81 -135.675 556.816 -48.0305 -87.467 -45.5642 206.177 -445.841 -1931.39 0.0408248 0.0720521 0.0572685 -0.663269 0.0648718 0.645924 0.702779 0.149003 0.208821 0.113015 0.112341 3.00277 -0.180887 0.957344 -0.169942 0.563546 -2.50668 -2.24779 -0.916751 -2.23562 -0.506189 -25.3787 -2.05608 -8.23844 -1.07661 -5.34601 -4.34239 0.0289774 -2.1451 -0.574117 -1.61613 9.0735 1.29712 2.81591 0.482576 0.991435 0.471361 0.798148 93.8552 -3.74039 30.3921 -1.22237 -3.50952 -1.22305 9.51012 82.289 49.4028 29.2677 16.9084 49.1126 15.6482 11.0333 -728.297 -46.9441 -239.495 -17.774 -25.806 -15.4317 -77.6319 104.131 527.607 0.316575 0.273047 2.0617 -0.641267 -1.37401 -0.786706 5.23212 -0.0177725 1.78159 -0.0481365 1.07037 11.7252 0.047387 4.02069 -0.187231 2.40688 -91.2479 -1.87475 -30.384 -0.949815 -18.2176 -23.1517 -2.31089 -7.89807 -2.74757 -4.79903 96.563 -6.09342 33.1622 -2.3254 19.9484 64.8544 -0.141598 21.9363 -0.0587214 -0.341005 -0.0510798 7.53312 377.629 1.03386 128.301 0.312867 -3.87693 0.329228 44.4244 3028.88 44.0233 1009.29 14.1052 24.7453 14.183 336.175 -626.886 -44.6797 -212.405 -13.9448 -52.5647 -13.6297 -73.1161 714.577 3212.72 -1.20479 3.14351 1.32498 -4.88584 -8.1129 -1.69668 -21.7367 -1.77452 -8.0791 -1.73954 -5.22312 133.338 -1.96838 44.3079 -0.818031 26.8374 -50.3045 -12.6175 -13.712 -7.20728 -6.98459 -186.828 -29.6698 -59.7672 -26.6357 -41.4394 554.427 -2.84693 188.018 -0.943281 113.861 -294.128 -16.2889 -105.836 -5.48676 -16.1442 -5.79194 -40.5565 4241.82 -40.627 1411.33 -13.7104 -16.0167 -13.5678 468.757 1432.4 242.73 421.601 76.8457 140.239 79.7162 105.567 -5358.02 -598.346 -1744.44 -225.267 -531.917 -217.655 -551.65 -3537.74 1073.56 -1.13773 2.06846 -0.366644 -2.33532 -3.09493 -2.15767 -19.9655 -1.52604 -7.20215 -1.60684 -4.81741 86.9916 0.128985 27.3311 0.56441 15.9773 14.9232 -1.09862 5.20217 -0.493486 3.17661 -95.9417 -13.5804 -38.6992 -10.1429 -27.8322 201.839 -3.07306 59.0929 -1.41319 32.0703 -262.775 -13.8601 -92.5133 -5.16942 -14.8047 -5.22661 -34.1598 2743.9 2.71731 880.545 0.858299 12.7336 0.902934 271.243 -455.555 21.1987 -156.618 7.18201 8.85096 7.37409 -55.484 -2956.17 -295.286 -1128.3 -127.291 -221.9 -119.175 -476.72 -3074.22 -2131.04 -0.0542735 -0.0364584 -0.484996 -0.39502 0.484167 0.537755 -0.916462 -0.217357 -0.332418 -0.256032 -0.186945 -1.57523 -0.608583 -0.59535 -0.667448 -0.333916 20.5191 -0.697561 6.91193 -2.06123 4.44053 -13.5331 -5.20481 -5.30303 -7.82208 -3.10253 -34.9781 9.85104 -12.4019 2.92274 -6.91172 -11.6065 -1.83765 -4.10003 -0.672919 -2.16866 -0.675713 -1.52292 -51.0451 -13.152 -18.5426 -4.62934 -14.4296 -4.70058 -7.22037 -651.089 14.0819 -218.677 3.54737 42.4394 4.2124 -73.9366 -347.725 -90.2863 -129.761 -33.0005 -135.093 -30.3439 -52.2721 -130.658 -539.999 +42 -0.584351 0.0917817 -3.34353 -2.54312 0.545287 3.08703 -10.3617 -0.296489 -3.56185 0.0742643 -2.36466 3.96442 -0.202322 1.09271 0.289726 0.459115 125.5 -3.2389 41.0297 -0.624016 22.473 -97.9818 7.21336 -33.3445 0.806243 -19.7599 -39.312 -0.883031 -10.7098 1.56655 -5.82145 -137.8 -2.76053 -46.9335 -0.976031 0.503531 -0.883447 -16.3337 128.429 -4.34961 37.888 -1.56927 6.29232 -1.47353 9.28058 -3533.02 49.8965 -1164.41 16.9073 -0.131589 20.99 -379.689 -2831.3 130.67 -960.721 42.3173 4.78149 45.3084 -330.686 -1628.98 -4521.39 0.00424597 0.00748562 0.00660557 -0.0699949 0.00171428 0.0687373 0.0756931 -0.19879 0.0467456 -0.265462 0.0353237 0.314578 -0.0623443 0.0549475 -0.211271 -0.0442144 -0.264741 2.49229 -0.165362 2.73611 -0.229852 -2.66178 2.21568 -1.51446 0.270384 -0.974869 -0.115272 5.90945 0.587181 3.31989 0.618174 1.01204 -1.77012 0.530081 -0.616393 -2.36363 -0.62677 0.312068 9.91496 -1.30686 2.25863 -0.546868 -4.43552 -0.564055 0.0349034 7.9578 -49.9171 4.19958 -16.9071 -54.8063 -16.3286 2.43469 -75.9171 41.4847 -37.3356 14.8262 4.66368 13.5685 -21.0267 12.0278 58.4128 -0.591364 0.207138 -2.96769 -2.6111 -0.751723 3.04734 -10.737 -0.255639 -3.45297 -0.239097 -2.07186 8.93871 -0.00715646 3.14394 0.0772628 2.18019 105.153 -2.34187 35.6558 -1.54218 19.4643 -100.35 0.71633 -31.4756 -0.79298 -18.1186 54.2494 -0.632444 18.412 -0.207966 11.1476 -146.208 -2.54485 -47.6093 -0.742406 -2.34585 -0.804865 -15.1097 289.302 -0.123589 99.999 -0.0587902 1.71947 -0.0375135 35.7368 -2794.39 25.2889 -942.916 14.8066 17.2358 10.9482 -321.828 -2892.51 3.61734 -927.256 2.1756 -26.5515 2.00902 -285.004 -1769.74 -4261.98 -0.00178471 -0.0046033 0.0186486 0.0442558 -0.337971 0.151272 -0.0298042 -0.0184166 -0.00612458 -0.0771908 -0.0111161 -0.197761 -0.0602679 -0.0490674 -0.391793 -0.0643231 -0.809423 0.307524 -0.413675 0.63636 -0.193937 1.605 -0.894687 0.56408 -0.101796 0.350584 23.2358 -2.4392 5.15741 -2.04927 2.5219 -0.373293 -0.153844 -0.0926759 -0.0473084 -0.644923 -0.0510698 -0.0100121 -6.37197 -1.29485 -1.76278 -0.419992 -8.41852 -0.455719 -0.349706 26.3491 -6.65346 11.915 -2.42024 -13.782 -2.42151 6.02103 43.6556 -16.116 15.1286 -6.83488 -1.74411 -6.55611 5.46886 -4.15594 -27.5399 0.329676 0.047619 1.90019 0.824474 1.1437 -2.34797 5.60897 -0.0934358 1.98816 0.00448514 1.10718 2.05408 0.0409188 0.687618 -0.162936 0.0452128 -79.078 -4.13607 -24.9484 -1.5129 -14.0843 29.7651 1.07546 9.6117 0.502828 5.80213 -80.9659 -1.15818 -26.029 -0.931941 -16.4644 71.5714 -0.784562 24.8782 -0.272413 0.0870939 -0.252155 8.9905 66.4529 0.884514 22.2212 0.316716 -3.4965 0.313648 7.5668 2468.17 89.9014 794.986 29.2707 36.0334 28.8918 247.289 805.931 23.4573 263.294 3.86365 11.9625 5.75497 84.197 811.79 2757.77 -0.0445545 -0.0403034 -0.330463 0.670892 -0.199083 0.105698 -0.792146 -0.0866344 -0.299505 0.0275023 -0.112176 -1.73874 -0.211389 -0.664408 0.311375 -0.282739 12.3511 0.277554 4.02534 -0.388075 1.95651 25.2727 -1.25016 8.78637 -0.207061 4.89298 14.2616 -0.00205996 4.84268 0.882536 2.97744 -10.5628 -0.782167 -3.84171 -0.296228 0.232753 -0.294395 -1.50289 -56.2585 -4.56741 -20.5912 -1.59032 6.70245 -1.60279 -8.13644 -346.217 -6.46385 -113.931 -1.29079 6.27168 -1.88047 -37.0367 714.025 -21.4905 245.005 -7.86969 -1.01287 -7.27546 86.4232 -125.2 -505.984 0.70338 -0.670621 2.28103 3.05829 2.44808 -2.33289 12.3625 0.574963 4.09757 0.624485 2.49983 -29.0667 -0.435851 -10.2319 -0.298846 -6.54114 -87.1791 4.61064 -27.9007 4.11742 -14.7857 109.235 5.22925 38.1987 6.15407 24.4033 -179.493 -5.92427 -59.3991 -3.76439 -36.6188 162.961 5.18236 54.169 1.79917 5.69356 1.83136 17.8987 -944.878 -9.53904 -326.879 -3.30918 -6.86807 -3.20293 -117.043 2498.94 -82.9778 812.291 -25.4114 -74.757 -25.2364 257.416 2926.21 98.4023 1008.06 34.6024 115.934 35.8686 358.311 1909.45 3561.33 -0.00686698 -0.0182538 0.0236794 0.0721975 -0.374067 0.160351 -0.117717 0.0369713 -0.0549901 0.0904949 -0.040873 -0.785558 -0.0731089 -0.324424 0.196542 -0.226625 -0.961362 -1.60317 -0.150396 -2.37501 -0.00177224 2.72146 2.7868 0.899047 0.913433 0.545218 27.2356 -0.100536 9.796 0.139773 6.62938 -1.51348 0.31615 -0.640729 0.0905211 0.774485 0.107312 -0.305665 -25.355 -1.57829 -9.80406 -0.594 4.22254 -0.544513 -4.17259 29.2729 32.5856 6.33748 11.5332 48.2685 10.9458 -0.117512 76.9383 52.8641 25.5216 17.2616 17.499 17.5838 8.39361 -17.2965 -112.216 -0.206707 -0.286121 -1.19105 2.02368 2.27202 -1.03776 -3.59148 0.055591 -1.23964 0.105502 -0.795136 -11.9501 -0.487384 -4.54396 -0.0331953 -2.90704 50.7699 0.46072 17.4103 0.227466 10.6073 79.5567 -7.06866 25.0113 -2.23731 16.3753 -154.916 -4.10521 -51.4195 0.450636 -30.1488 -46.8009 0.416699 -16.0124 0.159831 0.829064 0.183067 -5.54789 -374.333 -10.3248 -136.594 -3.48208 -0.825639 -3.49049 -53.3713 -1623.09 -13.9253 -551.831 -5.7874 -9.73554 -3.87768 -190.954 2345.7 -113.965 758.613 -36.7424 -25.2226 -40.749 233.081 -542.103 -2468.13 0.113498 0.0718679 1.0048 0.849019 -0.958459 -1.1362 2.01737 -0.487632 0.6549 0.111195 0.347808 3.08769 -0.193322 0.964513 0.799769 0.495992 -37.8604 -4.83597 -13.2058 0.0308647 -9.02519 32.3285 14.4309 10.7048 9.74072 5.69778 67.2252 13.4284 21.8341 14.2436 12.4099 26.8934 -4.32235 8.82385 -1.49462 1.03399 -1.43375 2.84791 99.4932 -4.14955 31.7959 -1.48342 17.2324 -1.14825 9.69636 1069.92 92.0581 368.775 32.4453 1.34694 31.1404 131.381 923.238 278.584 306.863 95.2067 188.582 94.9991 101.239 318.679 1174.82 -0.242997 -0.302135 -1.54282 1.76697 2.64582 -0.740788 -4.30372 0.0722565 -1.38805 0.0292744 -0.744702 -12.6658 -0.472054 -4.34562 -0.264 -2.56951 63.4972 0.85914 22.4577 0.564818 13.5027 67.7555 -0.686612 21.4116 0.050729 13.0795 -175.355 8.41471 -57.7919 4.71778 -34.4683 -57.1675 0.543387 -18.6961 0.301952 0.115526 0.218513 -6.05411 -398.219 -9.97181 -135.454 -3.16798 -5.67909 -3.33372 -46.9009 -1959.99 -21.7905 -680.803 -6.17923 -16.2427 -7.78349 -245.794 1948.59 8.3394 630.87 -7.12831 17.5793 1.7512 198.448 -674.996 -2884.04 0.00643362 0.0113439 0.0105183 -0.106843 -0.00110609 0.104982 0.110752 -0.128402 0.00637344 -0.184203 0.00544086 0.472754 0.141125 0.155155 -0.284989 0.0595297 -0.46039 1.29165 -0.0711842 1.60055 -0.0780539 -4.08814 2.99858 -0.746065 1.22585 -0.639393 0.0740393 -3.97192 -0.0115848 0.0680748 -0.0598921 1.4299 -1.10288 0.21537 -0.413468 -1.58254 -0.436838 -0.106207 14.7765 2.94523 4.87725 0.921922 -5.93347 0.938637 1.59195 15.1137 -28.2296 3.2484 -8.13884 -34.9945 -7.80036 -0.226289 -117.318 56.1418 -27.4633 22.7494 22.6133 19.9766 -1.18697 16.4101 83.1124 0.202753 0.174626 1.28134 -0.593223 0.608813 -1.28355 3.35095 -0.0447185 1.21549 -0.0755182 0.790999 7.49881 0.0703453 2.80623 -0.220909 1.95005 -56.7105 -1.84726 -19.0654 -0.824466 -11.4704 -21.4172 3.89188 -7.48274 2.68674 -4.27947 -42.7861 -3.21106 -12.2613 -2.06191 -6.938 41.5365 -0.366164 14.6646 -0.127476 -0.587692 -0.121428 5.43404 241.511 1.52088 87.096 0.517642 -4.65162 0.506579 33.421 1882.45 42.4549 631.297 13.8741 20.5609 14.0348 213.026 -579.92 67.512 -199.675 19.6215 45.7553 21.2368 -70.5459 457.656 2056.88 0.61848 -2.44829 -2.68975 5.52066 10.0293 -0.509011 11.1585 1.14064 3.73049 1.37767 2.30485 -103.849 0.984193 -34.5774 0.312105 -20.1675 102.12 6.49796 29.7328 5.80747 13.4853 211.102 32.6707 68.2093 21.6567 44.8633 -685.391 3.33695 -223.314 8.11211 -132.092 150.99 10.4339 50.5698 3.90689 12.6598 3.80574 16.9722 -3303.69 20.0015 -1100.65 6.63805 5.58154 6.63406 -366.488 -2907.82 -129.869 -891.875 -40.1304 -117.192 -40.3851 -248.962 6054.19 659.76 1984.03 242.408 439.666 238.356 633.833 1816.09 -3431.83 0.953346 -1.72304 0.275657 1.90021 3.05054 1.60649 16.7299 1.14006 5.97929 1.30836 3.96263 -72.4645 -0.0834312 -23.1905 -0.579511 -13.758 -11.2198 -0.428404 -2.92765 0.773702 -1.25397 78.0663 10.8943 31.9124 8.36076 22.4458 -198.943 1.93152 -60.7223 -0.668199 -34.0256 220.189 10.3972 77.0319 3.8416 12.0713 3.97511 28.2099 -2285.68 -1.75857 -742.406 -0.542982 -12.9067 -0.58173 -234.519 342.503 9.59017 97.7352 3.20004 -14.8495 3.88059 21.3612 2405.39 237.068 926.777 100.39 182.767 93.5548 395.601 2576 1818.72 -0.0162283 -0.0150733 -0.116659 0.234953 -0.0642817 0.038251 -0.27403 0.0607247 -0.103845 0.172598 -0.052287 -0.65126 -0.0615306 -0.279226 0.31527 -0.14402 4.93558 -0.54843 1.7255 -1.63119 1.07169 8.0493 -3.34351 2.98406 -1.97411 1.75087 4.64396 -1.39763 1.48778 -0.0504463 1.04376 -3.47045 0.511947 -1.26351 0.167587 1.45515 0.187666 -0.493167 -21.1039 -1.33119 -8.381 -0.391445 6.80644 -0.405122 -3.70217 -156.61 11.4393 -53.931 3.84879 34.2262 3.78592 -19.1426 206.822 -56.601 74.266 -19.5903 -33.159 -19.0447 28.2225 -39.068 -174.314 +43 -0.389637 0.0226811 -2.05654 -1.28132 -1.35737 2.50842 -6.90904 -0.0330835 -2.4064 -0.164951 -1.52494 0.97969 -0.0545618 -0.0224435 -0.48368 -0.098707 77.1929 0.67742 24.7541 0.297745 13.4912 -49.3671 1.12725 -18.3357 -1.10212 -11.2982 97.8585 0.101612 31.929 -0.86012 19.0092 -91.8832 -0.38124 -31.5731 -0.157441 -1.56573 -0.096475 -11.181 31.7375 -1.17344 3.0463 -0.519458 -10.4374 -0.533703 -4.09335 -2173.09 -19.4119 -707.149 -6.64053 -12.8723 -3.79794 -224.302 -1426.52 17.5394 -513.628 6.52464 -26.6477 6.69687 -196.757 -1086.18 -3145.58 -0.0342593 -0.0604391 -0.0475947 0.555567 -0.0564635 -0.542288 -0.610741 0.0016957 -0.206709 -0.0581363 -0.121091 -2.53991 -0.515357 -0.838825 -0.647799 -0.478205 1.90752 0.579502 0.541506 0.68464 0.112251 21.1272 -1.33214 7.39068 -1.25694 4.77532 3.79673 8.62269 0.58573 5.08259 0.125313 -8.16578 0.000624739 -2.7576 0.0210267 -0.53895 0.039003 -0.941432 -80.0537 -10.8541 -26.5398 -3.6809 -13.6419 -3.69359 -8.74411 -57.3378 -11.8042 -17.2341 -3.89505 -13.8865 -4.54111 -4.47743 602.573 -20.2146 208.307 -10.247 -20.1102 -7.78426 74.5536 -97.0478 -471.447 -0.529568 0.171941 -2.60271 -2.20587 -1.25992 2.88948 -9.61502 -0.417692 -3.10727 -0.290908 -1.92812 7.41985 -0.108978 2.49656 -0.0474057 1.37595 92.2209 -5.02981 31.8543 -2.9908 17.3615 -84.7765 1.39433 -25.7528 -1.49989 -14.8104 90.9241 -3.46707 31.448 -2.21876 19.227 -130.93 -3.99258 -42.7716 -1.2586 -2.79789 -1.27968 -13.6851 240.144 -2.32581 80.5655 -0.802866 -0.97937 -0.742585 27.1561 -2450.72 74.9017 -837.292 29.4895 44.1406 26.6909 -292.48 -2443.61 18.2208 -767.25 8.78981 -38.3797 8.36724 -224.321 -1584.81 -3864.81 -0.00931991 -0.0279088 0.138778 0.270315 -2.39561 1.14461 -0.15564 -0.0184917 -0.0522983 -0.0438013 -0.0314614 -1.19898 -0.112792 -0.437543 -0.246611 -0.280212 -6.02352 0.162323 -2.28212 0.205597 -1.47415 9.80333 0.128962 3.33771 -0.555697 2.26259 164.7 -1.03092 54.4431 -0.789908 33.8941 -1.94937 -0.154758 -0.653592 -0.0506192 -0.367764 -0.049017 -0.221581 -38.6319 -2.42444 -13.6958 -0.78546 -5.3134 -0.808934 -5.13245 196.084 -3.37078 71.3865 -1.04961 -4.25153 -1.31924 27.7434 266.648 2.99499 90.4524 0.387548 -9.45494 0.769323 30.6775 -21.7027 -155.407 -0.448135 -0.062226 -2.63169 -1.30762 -0.108822 2.49416 -7.62437 0.0169968 -2.70664 -0.219117 -1.72524 -2.68416 -0.114371 -1.49562 -0.568952 -1.18164 109.52 4.13246 34.2416 1.54242 18.8831 -47.2075 4.18261 -16.6704 1.83993 -10.2369 7.70388 1.37484 2.0208 -0.266817 1.00064 -97.2883 0.130621 -33.8522 0.0618034 -1.93051 0.0456024 -12.2349 -86.8371 -2.46933 -41.9151 -0.873451 -12.2941 -0.930479 -22.5714 -3418.31 -91.3038 -1094.56 -28.8789 -38.4004 -28.5959 -336.33 -1278.21 69.0857 -443.33 24.4605 28.6353 23.6893 -159.055 -1103.48 -3740.87 -0.0814902 -0.0573504 -0.721889 -0.549585 0.781476 0.758162 -1.44884 -0.315499 -0.449788 -0.153816 -0.2238 -2.47417 -0.91491 -0.810903 -0.398371 -0.424938 26.9807 -0.993156 9.52068 -1.31085 6.45344 -20.703 -7.55904 -7.89914 -6.24191 -4.82942 -55.9822 -8.76641 -18.7581 -5.09309 -10.9103 -19.3194 -2.82665 -6.15525 -1.03883 -1.38883 -0.971656 -1.8407 -80.054 -19.746 -26.3988 -6.82949 -8.61319 -6.66614 -8.58944 -756.304 15.7699 -262.473 5.04246 22.3547 5.4279 -94.1399 -584.918 -144.06 -213.917 -47.7675 -119.933 -46.9356 -84.0478 -228.99 -869.654 -0.717675 0.685681 -2.33289 -3.13519 -2.41041 2.347 -12.6138 -0.688465 -4.24564 -0.50893 -2.77033 29.7194 0.344837 9.68667 0.672508 5.62707 89.1613 -6.14883 30.0692 -4.22669 16.1489 -111.981 -5.30066 -39.2222 -5.7823 -25.0245 176.73 6.40299 58.6901 3.87072 36.0449 -166.273 -6.18244 -55.8394 -2.19818 -4.68226 -2.14775 -18.8732 966.097 7.56874 317.425 2.51698 14.9747 2.55738 102.537 -2555.76 112.255 -860.078 36.3109 76.7558 36.3278 -292.604 -2999.79 -99.8038 -1034.53 -35.5927 -109.447 -36.5289 -368.185 -1948.26 -3628.93 -0.0473227 -0.08155 -0.0924144 0.823395 0.0164637 -0.775328 -0.81123 -0.0807683 -0.307771 -0.0814823 -0.180442 -3.50952 -0.244469 -1.30256 -0.310823 -0.73349 3.75195 0.655303 1.47246 0.176068 0.895167 31.0376 0.136781 10.6883 -0.585239 6.55791 -1.19871 -4.25443 0.199068 -5.21033 0.186269 -10.4299 -0.697389 -3.80534 -0.238933 -0.706474 -0.250591 -1.49626 -113.275 -5.28347 -40.641 -1.81868 -6.71759 -1.87166 -15.5231 -114.244 -13.466 -42.7088 -4.22998 -3.7957 -4.09833 -16.9954 877.463 6.45893 299.264 0.218443 -7.79984 1.33825 104.458 -119.196 -633.438 0.172169 0.246651 0.84737 -1.86426 -0.0663664 0.190227 2.9914 -0.0977874 0.884451 0.00146061 0.366883 10.3016 0.378865 3.02155 0.0503431 1.48526 -36.1201 -1.89 -11.346 -1.91216 -6.04969 -73.2893 11.1509 -26.0634 4.62424 -17.0112 4.52514 1.99 1.79486 -0.405823 0.141731 38.9812 -0.794343 12.0507 -0.290513 0.0855475 -0.29611 3.36558 322.693 8.03833 99.0481 2.77592 1.16547 2.59899 27.4631 1154.74 43.2028 370.422 14.1449 44.2311 14.3052 113.777 -2160.91 196.175 -758.26 69.907 73.6185 69.1455 -277.328 451.526 2082.02 0.0155511 0.0139033 0.112561 -0.21201 0.0655428 -0.0449855 0.276414 -0.0676215 0.102336 -0.191975 0.0535525 0.597334 -0.214537 0.246007 -0.714644 0.164074 -4.24124 0.0254448 -1.36295 0.339633 -0.648703 -8.0728 -0.053679 -2.57216 -0.14939 -1.10305 -4.5971 -1.86728 -1.65457 -0.373493 -0.787309 3.68484 -0.599413 1.32103 -0.205125 -1.69986 -0.218326 0.510321 19.2476 -4.60797 7.42748 -1.55749 -15.3417 -1.61221 3.17282 119.856 -0.372982 39.1183 -0.0145225 -6.18257 0.0557706 12.5454 -230.543 -1.98033 -74.7052 -2.68689 -3.62613 -1.25318 -23.2858 43.6642 174.734 0.22911 0.295629 1.32904 -1.81198 -1.47977 0.514077 4.05777 -0.0292532 1.09632 0.0480995 0.524141 12.393 0.359489 3.60498 0.220683 1.82084 -54.6987 -0.475079 -19.107 -0.822147 -11.4082 -69.4813 2.9803 -22.3339 1.84028 -14.0996 98.0735 3.38331 33.2205 0.397743 19.6656 53.9004 -0.168084 15.7466 -0.170817 0.561446 -0.124312 3.77403 389.645 7.61073 118.975 2.56198 4.76801 2.54078 32.062 1688.41 13.3175 581.553 4.46251 20.898 5.36774 206.923 -1998.23 35.0893 -654.166 19.2407 18.2537 11.4322 -210.491 636.421 2754.6 0.012701 0.0350545 -0.0525515 -0.0982118 0.632754 -0.273823 0.218641 0.0375659 0.0759913 0.0377847 0.0428031 1.4609 -0.461916 0.512928 -0.391197 0.314105 2.30021 -0.395423 0.943732 -0.91627 0.733001 -3.75787 2.62141 -1.34226 1.2336 -0.989385 -42.3553 0.119448 -13.4073 0.0756823 -7.93205 2.82285 0.327885 0.970953 0.146331 0.331037 0.145183 0.350815 45.6621 -9.61113 15.769 -3.09334 -8.13615 -3.20505 5.61654 -75.5112 8.46194 -29.1 1.88459 19.8828 2.54742 -12.3856 -107.841 49.025 -37.8038 19.8637 22.8294 18.9773 -13.8598 32.396 203.164 0.339954 0.276886 2.33896 -0.492115 -2.31493 -0.759158 5.61851 -0.00797855 1.83861 0.149558 1.06085 11.8901 0.130748 3.84749 0.625386 2.09703 -103.519 -2.32167 -33.9478 -1.39904 -20.2978 -17.7669 -0.990166 -5.72227 0.489677 -4.20508 162.689 -3.18742 56.538 0.214489 34.07 69.6439 -0.0602758 22.9402 -0.0348899 1.29686 -0.0244747 7.46565 382.938 2.82395 125.172 0.955001 13.5728 1.00087 40.065 3436.21 54.2545 1133.47 17.4868 35.1874 17.8825 370.047 -481.079 -20.1491 -156.886 -5.14985 6.56266 -6.75872 -50.0791 767.349 3402.11 -0.173732 -0.874742 -5.11327 -8.98186 -6.8804 13.0103 -3.13444 -0.0193185 -0.176065 -0.133077 0.481103 -37.1038 1.40608 -12.1417 0.766766 -6.83852 194.131 -9.77715 62.2731 -9.91243 35.269 -343.454 21.0131 -107.467 10.2977 -63.2677 470.199 3.67083 155.575 9.14849 93.5287 -42.4133 -0.214797 -6.34035 0.283956 -1.26564 0.48579 3.30436 -1180.37 29.5092 -388.744 9.75993 15.8911 9.72713 -126.608 -5527.83 173.212 -1804.63 65.8529 174.96 65.6505 -579.041 -9849.9 344.62 -3160.88 144.285 155.226 142.399 -966.345 -510.143 -4429.26 1.28572 -2.36014 0.452622 2.74107 2.96095 2.62502 22.5626 1.76864 7.46543 1.6514 4.92837 -99.2584 -0.130429 -32.5586 -0.848067 -19.4166 -18.4227 0.258474 -6.31069 0.21985 -3.21531 112.611 15.785 44.4643 11.5589 32.1834 -193.101 1.83231 -53.3919 0.139477 -28.6925 296.956 16.05 98.6371 5.83879 15.2875 5.83695 32.6094 -3130.82 -2.74838 -1033.6 -0.87187 -18.8204 -0.893863 -338.136 562.382 -3.82894 191.078 -1.98103 -3.00263 -1.67091 66.1361 3469.79 343.407 1304.64 147.829 253.34 138.382 539.708 3474.11 2335.03 0.0284674 0.0264425 0.205686 -0.41406 0.112087 -0.0653014 0.4807 -0.0454049 0.18504 -0.0356818 0.0855491 1.14248 -0.300518 0.487015 -0.461423 0.216074 -8.70211 0.020709 -2.84943 -0.592681 -1.57361 -14.1854 -2.15019 -4.99491 -1.83922 -2.80647 -8.09762 1.03358 -2.73045 0.890843 -1.8034 6.08782 -0.382037 2.24072 -0.126007 -0.297598 -0.129004 0.893895 37.0219 -6.48875 14.6415 -2.14896 -9.96051 -2.26272 6.46323 276.125 -0.152131 91.008 -0.19378 13.031 -0.0116396 29.6497 -364.485 -38.0163 -126.359 -12.8017 -32.6625 -12.3042 -45.2998 68.5325 305.782 +44 0.0174024 0.0412 -0.144942 -0.419319 2.84762 -1.24522 0.30858 0.0644779 0.0748974 0.0236818 0.035801 1.7796 0.24561 0.440577 0.0838625 0.185732 5.44044 -1.0097 2.05014 -0.0175817 1.11759 -16.1556 0.00380482 -5.97516 1.80949 -3.43458 -205.297 0.537634 -66.9304 -0.202837 -39.9499 4.1038 0.575588 1.1213 0.197693 0.214576 0.183426 0.204892 57.6509 5.31339 15.9292 1.81196 1.82694 1.75262 3.0754 -153.156 18.4776 -55.5725 6.0888 -0.183422 7.01239 -21.4366 -466.834 -1.29334 -167.6 0.830434 33.0856 0.105878 -64.3833 48.5123 283.817 0.144884 0.170329 0.850959 -1.09666 0.749116 -0.77963 2.58285 -0.198553 0.979344 -0.232542 0.704321 7.15798 -0.119494 3.10973 -0.316916 2.35911 -34.1051 -2.00399 -11.7122 -0.985628 -6.72238 -41.7041 2.90683 -12.5629 1.49131 -7.16641 -50.3721 -4.82109 -15.3679 -2.72638 -8.55027 34.5334 -1.70853 12.5994 -0.547256 -1.98501 -0.563742 4.85241 225.607 -2.43958 90.4643 -0.939925 -6.5739 -1.00683 40.2533 1025.16 43.5815 348.821 14.8693 22.7346 14.8084 121.009 -1189.45 45.1745 -372.667 13.4163 20.8758 13.4652 -107.243 410.419 1709.06 -0.000523924 -0.00123278 0.000833729 0.0102817 -0.0405544 0.0176209 -0.00951254 0.147431 -0.00996474 0.15299 -0.0165377 -0.0531988 0.291513 -0.0300329 0.353369 -0.0546293 -0.0295412 -2.78186 0.0671817 -2.03348 0.0838698 0.395147 2.72623 0.194545 3.25343 0.0866476 2.92668 -0.0840649 0.754962 -0.0284945 0.558049 -0.129535 1.33821 -0.10487 0.429258 1.38871 0.446444 -0.0759155 -1.72178 6.2897 -0.839429 2.05172 7.62423 2.11149 -0.461116 0.785043 49.2889 -1.10278 16.91 36.0286 16.8037 -1.27731 11.3898 52.4274 5.00797 18.5743 62.5627 17.8284 2.47187 -1.56792 -8.81289 -0.0922141 -0.163361 -0.172581 1.67693 -1.46634 -0.153524 -1.53996 0.0521114 -0.45872 0.104433 -0.259576 -7.01812 0.0524604 -1.98308 0.275987 -1.03324 7.4907 -0.363497 3.09961 -0.907003 1.90768 60.8161 -1.78575 21.4023 -0.557936 14.5684 100.812 -0.380126 33.5868 -0.715845 21.7505 -19.2877 0.431621 -5.9764 0.137954 0.851943 0.128965 -1.69262 -226.128 1.11732 -67.7509 0.333822 5.834 0.320235 -17.4545 -243.845 7.69964 -94.4523 2.19924 19.4222 2.60825 -40.1881 1654.18 -28.3086 573.759 -10.5383 -6.26082 -9.7125 206.809 -214.733 -1199.85 0.0197064 0.0333729 0.0371959 -0.351968 0.0449883 0.321898 0.335275 -0.031783 0.114318 -0.0512622 0.0643615 1.43956 0.165506 0.449265 -0.000278296 0.249473 -1.54794 1.62107 -0.67643 1.66 -0.356864 -12.7067 2.13841 -4.40008 1.68609 -2.72645 -3.18487 11.3176 -1.50503 5.39206 -1.07289 4.27817 -0.269756 1.44861 -0.0951965 -0.433151 -0.088698 0.498396 46.5722 3.57099 14.8693 1.23512 0.00637782 1.20301 4.52525 48.314 -33.656 19.4751 -11.374 -34.452 -10.4982 8.64946 -344.052 36.8738 -117.759 12.4241 29.2035 12.0505 -41.3031 48.5246 260.134 0.464321 -0.309318 1.78498 1.93669 2.26836 -2.34126 8.25528 -0.380548 3.16508 -0.195394 2.22401 -13.3444 -0.180615 -3.78577 -0.218114 -1.79199 -66.7139 -1.15113 -21.165 0.140834 -11.6532 72.9556 7.48079 25.1433 4.87243 14.7984 -162.497 0.315464 -53.6355 0.124692 -32.1684 110.08 -3.25767 40.4256 -1.23214 -1.61471 -1.12002 16.0073 -431.77 -3.95444 -129.702 -1.1704 -4.81312 -1.34316 -33.882 1870.08 28.4097 604.597 5.5081 2.66428 8.6831 188.773 2061.2 146.838 703.109 52.239 100.108 51.7506 245.22 1304.76 2786.57 -0.0282679 -0.0167695 -0.212959 0.248595 -0.184129 0.174721 -0.496832 0.108698 -0.125007 0.244679 -0.0701095 -0.72684 0.19352 -0.22714 0.7752 -0.238414 8.13911 -0.33495 3.05242 -0.676601 1.83381 8.87922 -2.88382 2.35035 -1.74526 1.12754 13.5003 4.32453 4.40167 2.2374 2.62511 -6.54918 0.950019 -1.82837 0.316794 2.14196 0.34657 -0.382469 -23.6275 4.19154 -7.55156 1.35069 16.7899 1.47234 -2.31759 -233.303 5.92184 -84.3895 2.1476 12.5631 1.82256 -32.4827 237.859 -51.094 68.4633 -16.8626 -30.6782 -17.7018 15.5926 -76.7382 -289.471 -0.314523 -0.250607 -2.01509 0.455474 0.824145 1.08355 -5.39171 0.0270836 -1.55495 -0.0352566 -0.84757 -10.7849 0.116891 -2.92706 -0.129104 -1.4324 81.8107 -0.978199 28.5048 -1.31277 17.3937 17.1689 3.2088 6.05185 2.69392 3.83345 -60.0054 -2.88337 -19.0422 -3.01012 -10.0842 -69.3206 0.198221 -21.0865 0.0980034 -0.355818 0.0799449 -5.63762 -348.099 2.44432 -101.743 0.929645 -2.86841 0.871018 -24.1673 -2491.09 16.2883 -858.142 8.36032 21.8169 5.98849 -305.088 485.382 62.6241 168.171 21.6862 52.56 20.5998 60.3917 -792.219 -3288.73 0.0267123 0.0461895 0.0424059 -0.452207 0.0596377 0.427232 0.46412 -0.0398984 0.132028 -0.0847631 0.068121 1.92915 0.588109 0.595966 0.142817 0.355472 -1.8076 0.749526 -0.586365 1.30073 -0.239743 -17.7775 3.2846 -5.63692 2.45996 -3.61906 -4.06635 -4.57068 -0.949826 -1.7731 -0.348369 6.04798 -0.338052 1.82455 -0.148213 -0.725066 -0.13924 0.482018 60.4297 12.3052 19.1777 4.1123 3.00382 3.94221 5.77094 57.788 -15.8285 18.9331 -5.02315 -27.5485 -4.58055 6.07606 -524.164 58.9817 -170.46 21.0449 44.163 19.7198 -53.9504 70.0548 347.997 0.32372 0.0598541 1.83115 0.742857 1.13872 -2.21794 5.75396 -0.24674 2.14077 -0.185915 1.44332 2.57154 -0.0702251 1.44386 -0.26647 1.43272 -68.9967 -3.01914 -21.6973 -1.53282 -11.1288 28.2861 1.54756 10.2399 -0.687932 7.05409 -79.8686 0.956732 -25.9535 0.835562 -14.9766 76.7055 -2.16043 27.5925 -0.707303 -1.52174 -0.730882 10.5474 82.8614 -1.50578 40.2415 -0.505317 -5.68087 -0.52192 21.6962 1949.82 58.6104 627.425 19.7665 32.3922 18.621 195.159 807.795 32.8215 285.125 6.84905 -10.3575 8.74337 105.187 908.936 2858.35 -0.00219812 -0.0020209 -0.0159915 0.0344706 -0.0101639 0.00499414 -0.038931 0.213866 -0.0278542 0.303992 -0.0512417 -0.0847179 -0.00696036 0.0069264 0.45612 -0.0181166 0.658154 -0.605542 0.251521 -1.14466 0.312604 1.3218 -4.8463 0.83553 -2.59558 0.677307 0.673625 7.52458 0.0160371 3.07958 -0.0282919 -0.51713 1.89302 -0.304595 0.612433 2.6907 0.654561 -0.190576 -2.66358 -0.14641 -0.151588 0.00624947 9.55949 0.0807278 0.437997 -20.3155 12.4184 -7.44231 4.04151 23.5072 4.02604 -2.93834 38.0138 -92.4977 20.3181 -32.5155 -49.4406 -32.7471 12.0394 -6.10594 -23.7475 -0.203019 -0.288992 -1.11307 2.13415 2.14845 -1.2578 -3.49487 0.257612 -1.13192 0.159986 -0.66883 -12.0437 -0.03716 -3.89499 0.113504 -2.24675 48.7197 1.7729 16.645 0.819159 10.047 81.6589 -5.79716 26.6336 -2.49226 17.4941 -143.813 -1.00003 -47.6425 1.9376 -28.3199 -45.1219 2.14469 -14.8078 0.770113 1.28411 0.737244 -4.76341 -376.441 -0.89003 -123.049 -0.245778 2.23819 -0.242318 -39.3154 -1599.37 -42.8676 -543.176 -15.3164 -21.5288 -13.7668 -187.334 2343.38 -86.4282 773.005 -31.1862 -30.9205 -29.4494 251.209 -517.835 -2409.73 0.114031 0.0834053 1.00926 0.673799 -1.19811 -0.972131 1.88461 -0.00693332 0.647435 0.132062 0.389199 3.5816 0.688082 1.25631 0.66153 0.769216 -44.6683 -3.73427 -15.0296 0.389476 -9.23245 24.3262 10.6415 8.87075 12.1262 5.18513 84.2004 -5.17231 27.702 2.06584 15.899 23.3606 -0.0553972 7.94861 -0.0291324 1.11176 -0.0285795 2.75936 115.351 14.7788 39.7951 4.91898 14.2475 4.93608 14.1738 1482.72 83.8786 497.525 28.4566 -6.79462 27.8353 167.896 658.689 195.21 233.505 66.7279 222.013 64.3823 87.0883 257.391 1113.39 1.13773 -2.06846 0.366644 2.33532 3.09493 2.15767 20.5267 0.235033 7.86205 0.719557 5.21694 -87.7376 1.74406 -28.7911 0.877336 -16.9369 -13.9201 -2.12214 -4.52153 -0.837407 -2.32905 89.2994 10.3466 35.5186 8.65836 25.2015 -211.505 2.17848 -71.3015 2.6792 -43.0155 277.755 2.38561 102.043 0.904941 6.91786 1.04161 40.5577 -2791.16 36.2522 -920.948 12.1837 17.7302 12.0544 -300.814 396.37 41.1731 130.468 13.3518 16.8437 12.7756 41.6953 2561.01 212.676 966.704 85.9221 176.373 82.8985 401.103 3340.81 2093.02 0.908034 -2.30117 -1.1003 4.49459 9.81295 -1.52997 15.9347 1.55079 5.95572 1.59705 4.2692 -96.7782 -0.0540992 -30.7237 -1.02658 -17.5411 44.7847 -3.53796 14.4633 -3.3116 7.90484 184.651 4.0344 70.0594 9.70569 48.6333 -639.959 4.71112 -198.17 5.41724 -114.876 209.724 13.9823 75.6574 4.96364 14.5763 5.2151 29.0561 -3052.59 -1.14318 -986.292 -0.345125 -22.5496 -0.345327 -308.612 -1367.12 68.5219 -446.639 24.9597 63.8173 20.717 -142.421 5689.48 114.291 2080.71 62.2629 225.446 57.9639 823.489 2453.57 -404.755 -0.699724 0.365247 -3.34911 -3.43382 -0.46373 3.24983 -11.8155 -0.140708 -3.99192 -0.219393 -2.45704 15.781 0.0777736 5.94417 0.0319362 4.07325 141.693 -4.25497 46.0055 -5.20381 25.7163 -117.64 -3.115 -39.9203 -1.78685 -24.1562 33.5017 -3.2671 11.9373 -0.841528 9.92766 -149.637 -1.22035 -50.3794 -0.427809 -1.94237 -0.438656 -17.1209 511.379 1.72693 185.328 0.580838 0.796169 0.635352 71.8809 -4496.05 85.3534 -1473.59 28.0611 102.046 26.4767 -474.42 -3022.69 -63.1811 -1022.16 -18.2809 -40.2062 -21.192 -349.657 -1684.52 -4389.33 +45 -0.0088186 -0.0188222 0.0463486 0.189082 -1.01122 0.390591 -0.156371 0.0337787 -0.0616485 0.0963643 -0.0390563 -0.813007 -0.0530021 -0.322192 0.222387 -0.232957 -1.73971 -1.38037 -0.271394 -2.24163 -0.108955 7.285 2.05685 2.40169 0.879853 1.66836 72.9027 -0.662146 26.671 0.491983 17.2546 -2.07958 0.297491 -0.778289 0.093019 0.852027 0.101583 -0.318024 -26.3378 -1.14878 -9.88864 -0.424345 4.79569 -0.41134 -4.04318 48.9753 26.0572 10.5603 9.07981 42.2342 8.4777 -0.373987 210.508 40.2396 69.9373 13.5173 17.7488 13.8682 22.8504 -24.5834 -136.843 0.271292 0.309245 1.78942 -1.50461 -2.73433 0.453226 4.83634 -0.178825 1.58906 -0.286007 0.923601 12.9958 -0.558511 4.37238 -0.506503 2.83982 -71.7171 -2.07929 -24.5211 -1.58386 -14.2345 -57.2178 -4.75748 -19.0694 -2.32762 -11.5184 183.862 -8.49348 60.6613 -5.68153 36.257 64.6632 -1.47922 21.4106 -0.562713 -2.385 -0.487504 7.02949 409.605 -11.6062 137.484 -3.74305 -10.4881 -3.83276 46.6059 2155.73 48.8656 731.353 18.9199 38.0127 17.838 252.43 -1631.92 -104.311 -546.153 -36.5637 -54.5204 -36.2029 -182.91 768.502 3167.82 -0.0768117 -0.130972 -0.16455 1.35817 0.0481927 -1.24096 -1.39462 -0.027931 -0.456369 -0.0151942 -0.259153 -5.65187 -0.134097 -1.83712 -0.00895367 -1.04446 5.83043 0.63112 1.92864 0.380196 0.507427 52.1974 -1.31655 16.7568 -1.49917 10.1903 -3.4779 -0.601716 -1.73603 -1.65572 -1.30812 -18.9909 -0.282673 -6.25534 -0.0810327 -0.160704 -0.0977908 -2.03133 -182.923 -2.91285 -59.9755 -0.950134 -0.226317 -0.981552 -19.3082 -154.941 -12.0794 -51.4249 -3.99821 -7.2949 -3.88627 -17.0503 1504.55 -20.0206 489.708 -7.32768 -22.9233 -6.01886 155.436 -229.87 -1115.06 0.0935494 0.165183 0.193731 -1.68522 1.15566 0.322422 1.56225 -0.0532281 0.520313 -0.135469 0.362623 7.0964 -0.0933231 2.39084 -0.534741 1.66309 -8.40868 -0.113781 -2.7685 0.0394845 -1.60522 -61.117 3.01574 -21.6843 1.06761 -14.7198 -79.4523 -0.228851 -25.7563 -1.70372 -16.8067 19.567 -0.440895 6.52177 -0.1376 -1.1108 -0.134088 2.1743 228.65 -1.99496 76.7902 -0.63117 -11.3911 -0.640768 25.9903 273.728 2.6814 90.598 0.637489 -0.563253 0.93303 29.6537 -1662.37 50.5921 -579.793 18.1904 15.4837 17.2391 -210.931 217.843 1215.6 0.00840217 0.0234622 -0.0372783 -0.0283038 0.257249 -0.104218 0.142951 -0.0386678 0.0473195 -0.105658 0.029688 1.01206 -0.0633236 0.328373 -0.422124 0.19614 1.55136 0.818571 0.501562 1.36528 0.305281 -1.02182 -2.32659 -0.346639 -1.20778 -0.214457 -18.2115 0.165313 -5.67575 -0.055577 -3.34118 1.82408 -0.328677 0.605542 -0.108534 -0.897563 -0.111205 0.200812 32.7418 -1.36477 10.7238 -0.465347 -9.09558 -0.479446 3.45398 -48.4209 -17.108 -15.8484 -6.35389 -28.4979 -5.81489 -5.09844 -27.6673 -42.136 -9.33975 -14.6978 -21.9007 -14.5336 -3.18667 20.6894 139.734 -0.596364 0.394403 -2.31277 -2.5673 -2.10784 2.57921 -10.6029 -0.0145601 -3.63025 -0.239275 -2.30241 17.015 -0.188923 5.6777 -0.251843 3.61659 86.44 -2.80188 28.9265 -3.06861 16.1398 -96.711 -8.06134 -34.1106 -6.41992 -19.9503 150.998 0.337586 50.9542 0.0369795 31.3326 -141.384 -0.290319 -48.0555 0.0972575 -2.28411 -0.0397902 -16.6563 550.537 -4.00063 183.726 -1.39109 -5.29439 -1.32081 61.2816 -2423.03 43.4226 -811.459 18.3402 50.4826 15.3154 -271.923 -2732.35 -159.706 -946.749 -58.3737 -131.969 -55.6626 -339.65 -1675.8 -3588.83 0.0623698 0.0384194 0.468216 -0.545642 0.382016 -0.360448 1.0962 -0.127121 0.334838 -0.207292 0.0914346 1.66521 -0.285679 0.370193 -0.679432 -0.0673121 -17.8949 0.751678 -5.81945 0.917076 -3.35811 -19.489 0.171059 -6.46749 -0.0596672 -3.77055 -28.0093 6.62507 -9.74035 4.00598 -6.40986 14.45 -1.10563 4.5528 -0.402919 -1.80343 -0.359226 1.34062 54.1314 -6.18573 14.046 -2.17818 -14.7019 -1.95903 1.95706 512.946 -13.3113 168.501 -4.55914 -16.7192 -4.13759 54.6482 -522.077 2.16034 -173.642 1.25997 -2.1414 1.29481 -57.5932 169.314 643.435 -0.228478 -0.180833 -1.44049 0.459902 -0.514361 1.39213 -3.91668 0.0275744 -1.37449 -0.0319043 -0.888816 -7.78221 -0.106675 -3.03308 -0.215066 -2.13889 58.4825 -0.715353 20.9898 -1.17093 12.8854 17.3358 -3.81348 5.28978 -2.79652 2.90411 37.4502 -2.13421 12.5487 -1.60657 8.03345 -50.3563 0.211707 -17.4172 0.0647145 -0.312415 0.0639395 -6.20106 -251.182 -2.34654 -93.2332 -0.900678 -4.69295 -0.785903 -37.3033 -1780.75 11.9703 -625.891 5.74003 20.3154 4.97316 -230.222 490.1 -69.7061 154.334 -20.1433 -50.9026 -22.1935 45.4269 -575.489 -2385.19 0.00325039 0.00563313 0.00542095 -0.0552556 0.00428549 0.0526919 0.0564748 0.127759 0.0101655 0.128619 0.0191737 0.235274 -0.224693 0.106536 -0.131993 0.0898913 -0.231074 -2.18223 -0.0645014 -2.61765 -0.0826731 -2.17226 -2.48308 -0.0898224 -1.32146 -0.0173526 -0.292203 -0.144525 -0.00182423 -1.95614 0.170292 0.735927 1.11094 0.17076 0.361287 1.11874 0.395184 0.0091437 7.36983 -4.68937 3.04581 -1.38711 -2.7538 -1.42551 1.38926 7.38732 46.5287 2.19745 15.8699 55.8123 15.327 0.534757 -64.0481 -49.4905 -9.05535 -17.4289 -26.4873 -15.3695 5.1977 8.52437 42.3849 0.529389 0.0337462 3.32485 1.99249 -1.35948 -2.79106 9.40964 -0.333361 3.40787 -0.447178 2.20491 1.44985 -0.135247 0.296973 -0.45382 -0.0424836 -125.279 -3.10066 -38.6583 -2.79534 -19.989 75.8689 -4.94211 25.2736 -4.82374 14.6201 95.3524 -2.38473 30.534 -3.40938 17.3975 125.439 -2.90966 44.2963 -1.05019 -3.76071 -0.971814 16.4376 46.718 -2.90377 11.5806 -0.97618 -9.72439 -0.908238 1.15319 3540.32 61.5582 1125.32 19.599 59.0444 17.8389 340.034 2166.67 -85.0848 723.033 -31.0531 -84.4891 -30.2903 240.709 1486.41 4456.72 -0.00201163 -0.00148942 -0.0179538 -0.0128133 0.0205396 0.0181558 -0.0356279 0.256449 0.00181566 -0.155501 0.0342728 -0.0624379 -1.45682 0.252813 -1.16263 0.208673 0.738916 2.38629 0.691011 -1.27838 0.57284 -0.491335 -26.4943 0.978233 -15.3329 0.595235 -1.36128 -18.7891 1.05175 -12.1246 0.658418 -0.473255 2.27018 -0.036938 0.828379 -1.37823 0.802467 0.054889 -1.96309 -30.5359 5.08035 -9.92937 -24.37 -10.0967 5.60418 -22.8084 -49.1536 -16.7644 -17.4816 26.2531 -17.0395 -11.7797 -14.1304 -508.125 17.1576 -178.573 -294.095 -170.924 22.8351 -5.58789 -20.5491 0.201879 0.289768 1.07412 -2.1493 -1.87224 1.20457 3.47525 -0.242984 1.23461 -0.212578 0.782035 12.076 0.0196475 4.45726 -0.451424 2.86901 -47.0148 -2.55577 -15.6435 -1.39189 -9.23821 -82.2386 4.84762 -26.618 2.04188 -17.0607 125.324 -0.65631 43.3966 -2.09845 26.7732 44.8686 -2.01919 15.6633 -0.709653 -1.73731 -0.69613 5.66045 377.451 0.525425 134.878 0.13576 -9.27926 0.0861107 51.1318 1543.4 59.8587 514.996 20.2699 33.9372 19.7659 171.479 -2360.02 68.0881 -774.577 26.1554 22.1851 23.6399 -249.055 514.927 2403.61 0.0103316 0.00885964 0.0773276 -0.158173 0.0583248 -0.0324354 0.170753 -0.0422337 0.0677034 -0.29021 0.0697092 0.380451 -0.00110269 0.144498 -1.20321 0.209204 -3.42241 0.235632 -1.15021 1.08654 -0.741275 -5.71053 3.77967 -2.23241 1.39067 -1.20127 -4.09895 -2.38218 -1.10452 -1.6845 -0.553908 2.11656 -0.348831 0.794905 -0.11213 -2.39634 -0.121763 0.323446 12.253 -0.0231434 4.4644 -0.00332613 -25.8294 -0.0498083 1.73839 113.604 -5.11925 38.0899 -1.69263 -23.9047 -1.54107 12.8289 -154.626 67.4977 -57.523 20.9505 24.372 22.1838 -23.0139 23.3206 104.698 -0.953346 1.72304 -0.275657 -1.90021 -3.05054 -1.60649 -17.2001 -0.421182 -6.17732 -0.929744 -4.03372 73.0858 -1.66938 24.6003 -1.16521 14.5685 10.4656 1.01496 4.60768 -0.0748547 2.91534 -72.6616 -8.25429 -28.9562 -7.06564 -20.3075 208.47 -1.85368 69.5974 -2.40074 42.0585 -232.741 -4.02183 -81.802 -1.40992 -8.74477 -1.5506 -30.2203 2325.05 -34.7915 780.242 -11.5919 -23.982 -11.5645 263.605 -298.006 -19.935 -121.027 -7.05097 0.708876 -6.64189 -55.1236 -2083.86 -169.904 -787.648 -66.0517 -143.903 -64.5222 -327.889 -2799.39 -1789.04 -1.14192 2.85673 0.696943 -8.45996 -12.6505 2.85593 -20.039 -1.5874 -7.06247 -1.92899 -4.86264 120.143 0.152801 39.1239 0.760001 23.4512 -28.3671 -2.02837 -13.7742 -2.19225 -10.9384 -347.56 0.0591878 -123.218 -4.33441 -81.8004 825.012 -4.04579 261.186 4.44082 153.457 -263.742 -14.4003 -91.3955 -4.86536 -17.6339 -5.22865 -32.9304 3789.58 3.22003 1245.07 1.0612 17.1763 1.11059 402.786 865.95 43.4833 376.785 27.0419 46.8804 14.1668 185.931 -10709.1 -57.9219 -3738.71 -19.9285 -138.12 -24.906 -1354.98 -3085.53 388.757 -0.456549 0.197091 -2.0338 -1.85277 -1.92676 2.57853 -7.70927 -0.0399701 -2.80389 -0.17069 -1.83281 8.5156 -0.052161 2.43253 -0.191613 1.32589 86.0455 -1.25831 28.2133 -2.85415 15.7121 -63.4745 -4.27667 -21.2666 -3.47346 -13.1162 139.197 -0.149261 46.6694 0.765153 28.8482 -97.6339 -0.358578 -34.5536 -0.143059 -1.49988 -0.166367 -12.8592 275.946 -1.1016 83.2625 -0.346294 -4.08212 -0.372293 21.969 -2730.3 23.7908 -900.69 7.04233 55.4971 6.69676 -294.019 -1630.94 -78.5575 -546.844 -25.5668 -64.6778 -26.0369 -183.796 -1099.1 -2990.87 +46 -0.0168656 -0.0387225 0.12662 0.392164 -2.5386 1.08119 -0.299061 -0.0451691 -0.110142 -0.0283478 -0.0809063 -1.67258 -0.0792865 -0.602175 0.0413216 -0.450682 -4.75272 1.14052 -1.60307 0.97412 -1.01129 15.1094 -1.04321 4.84177 -2.05204 2.78678 183.018 1.86853 58.9729 1.30925 34.9221 -3.97721 -0.404275 -1.41967 -0.136627 -0.255802 -0.1337 -0.53878 -54.184 -1.72077 -19.0335 -0.557297 0.877608 -0.544994 -6.99975 133.796 -20.9924 45.0209 -6.84725 -17.8334 -7.13543 15.5075 436.602 -18.8183 142.367 -6.44841 -37.873 -7.37697 45.6325 -47.0159 -270.966 0.262501 0.309927 1.62703 -1.5802 -1.97843 0.386152 4.67962 -0.191119 1.40543 -0.129277 0.794097 13.0245 -0.472345 4.37586 -0.234379 2.41466 -65.2088 -3.66356 -21.7982 -2.64046 -12.5042 -60.0923 0.0673388 -19.4007 0.067786 -12.5557 133.034 -6.29373 46.5233 -3.3721 28.7021 62.5678 -1.59252 19.539 -0.517421 -0.993313 -0.52787 5.61043 410.509 -9.79533 137.658 -3.42313 -4.76982 -3.25985 46.4855 1960.1 79.9598 655.012 26.5179 58.6169 27.3463 219.527 -1713.9 -13.2676 -561.675 4.1153 -9.48939 -1.10026 -179.901 743.598 3100.91 -0.049887 -0.087133 -0.11332 0.837382 0.285667 -0.83224 -0.905766 0.0988446 -0.299949 0.0657214 -0.176094 -3.76008 0.0291293 -1.29854 -0.141126 -0.765862 4.01522 -1.61031 1.3063 -1.46688 0.442736 32.1824 -1.84464 9.91899 -0.32281 6.00129 -20.6156 -12.9731 -6.0301 -7.75818 -3.4815 -12.3341 0.878421 -4.09489 0.303878 0.581843 0.300858 -1.35314 -121.695 0.615548 -41.5478 0.164539 -3.06706 0.179158 -14.4935 -106.702 27.9102 -35.0269 9.48724 25.6027 9.27998 -11.2978 927.63 -32.1923 294.004 -11.5074 -2.57489 -10.6747 87.9905 -149.294 -731.564 0.0934705 0.165088 0.191877 -1.68502 1.18365 0.308142 1.56094 -0.0534241 0.49538 -0.0797132 0.298973 7.09229 -0.122535 2.35647 -0.277838 1.41636 -8.32823 -0.203815 -2.13296 -0.241124 -0.919098 -61.1094 3.94645 -22.1769 1.1988 -15.0392 -81.3771 0.234787 -27.4251 -0.468671 -17.9846 19.5505 -0.442534 6.31175 -0.139536 -0.645262 -0.136504 1.97278 228.518 -2.62244 76.0372 -0.854019 -5.87276 -0.823719 25.3169 271.109 4.63329 76.5134 1.39348 5.52371 1.46701 16.4635 -1662.16 67.4694 -588.701 25.0037 17.8632 23.9969 -218.774 217.659 1214.71 -0.0208211 -0.0352449 -0.0392591 0.372082 -0.049149 -0.339876 -0.354241 0.0185661 -0.132971 -0.021523 -0.0772882 -1.52031 -0.0419683 -0.571153 -0.245059 -0.335881 1.6338 -0.777575 0.455023 -0.22876 0.173376 13.4328 -1.07984 4.6526 0.107073 2.87393 3.47942 -12.9221 1.11195 -7.01768 0.55688 -4.52017 0.157289 -1.63422 0.052128 -0.186183 0.054657 -0.630072 -49.1847 -0.906634 -17.7888 -0.310648 -5.29846 -0.356218 -6.85746 -50.9939 16.1004 -15.1676 4.66417 4.66595 4.74002 -3.88906 363.713 -17.6669 124.507 -6.09075 3.23521 -5.77859 43.6756 -51.2695 -274.8 0.788053 -0.591215 3.25624 3.90603 1.05072 -3.06766 14.011 -0.0491071 4.65226 0.152875 2.94758 -25.5058 0.174342 -9.08313 -0.125801 -5.9332 -121.702 3.41191 -40.8477 3.98266 -23.022 147.141 11.8412 50.952 8.10549 29.3916 -75.2699 3.44476 -25.8107 2.59357 -17.9017 186.829 -0.223946 62.2142 -0.372018 1.56652 -0.14002 20.7561 -825.263 3.6489 -287.751 1.24058 -2.9205 1.29329 -104.379 3411.47 -51.1766 1144.75 -23.9295 -64.7647 -18.3313 385.349 4157.15 235.005 1422.62 84.1551 169.478 81.9075 499.041 2214.45 4503.6 -0.315124 -0.127721 -2.55928 -2.48934 1.99607 3.02813 -5.53856 -0.354584 -1.85532 -0.351852 -1.04844 -5.53579 -0.464177 -1.82874 -0.680836 -1.06632 97.8136 -4.38929 30.5209 -3.67184 20.0013 -88.9135 0.0997924 -30.137 -3.09729 -17.92 -146.351 -16.1853 -49.2774 -11.8073 -29.2401 -73.0087 -3.17413 -24.4403 -1.11221 -3.18418 -1.0898 -8.19784 -179.953 -10.0772 -59.6555 -3.33225 -14.8293 -3.22807 -19.6308 -2803.77 78.122 -896.412 24.0237 65.7632 23.6397 -273.768 -2381.84 -2.29913 -803.461 2.55092 -60.2221 0.0491056 -274.42 -855.46 -3028.72 0.361027 0.260258 2.51374 -0.184143 -2.3883 -1.04971 6.18891 0.0620415 1.93032 0.0352885 1.15771 11.2002 0.0963802 3.64518 -0.158109 2.22529 -102.056 2.77507 -36.6823 2.35815 -22.8542 -6.94121 -0.653913 -2.53119 -0.151198 -2.18413 173.891 2.73128 55.9736 2.70695 30.6775 79.5701 0.570708 25.4511 0.16304 0.364021 0.180972 7.81387 361.504 2.14749 118.688 0.786765 -3.30824 0.743534 38.5703 3107.54 -51.881 1093.31 -20.8531 -41.8422 -18.2677 401.792 -196.235 -13.1924 -69.5822 -2.05296 -3.57211 -3.86745 -26.0302 909.354 3688.36 0.0120645 0.0337927 -0.0535686 -0.0520104 0.430977 -0.179492 0.209619 -0.109848 0.0612872 -0.0807801 0.030939 1.41139 0.0641058 0.42385 0.162281 0.223943 2.28342 1.24775 0.86436 0.918111 0.543945 -2.04467 -1.63393 -0.800262 -2.72667 -0.575229 -29.3859 -0.0941332 -9.60697 0.0212974 -5.9338 2.73155 -0.950424 0.838449 -0.357683 -0.696662 -0.336791 0.232709 44.211 1.35605 13.7765 0.342002 3.40456 0.348005 3.95051 -72.9999 -26.7781 -26.5521 -8.2661 -19.7876 -8.69018 -10.3109 -60.2865 -32.7591 -22.5919 -16.4475 -54.0787 -14.7823 -9.23061 31.6401 197.933 -0.388568 -0.0750576 -2.20268 -0.952086 -0.737138 2.29669 -6.90661 0.217737 -2.5101 0.00148147 -1.58623 -3.22473 -0.0393129 -1.27782 -0.580677 -0.753119 82.9959 3.23911 25.0639 1.9791 12.5436 -36.253 1.63162 -12.7803 2.1092 -8.00313 51.702 -2.51066 16.6459 -2.04473 10.1544 -92.0713 1.89618 -32.5909 0.670529 -0.143522 0.670949 -12.1659 -103.909 -0.847985 -39.0179 -0.2489 -12.5283 -0.339226 -16.1233 -2345.43 -63.1059 -735.215 -20.4927 -41.5131 -19.4666 -214.303 -1035.31 26.7602 -358.888 7.60879 36.6449 9.50055 -128.136 -1091.02 -3441.85 0.0662564 0.0626065 0.495691 -1.06694 0.271482 -0.0959222 1.17347 0.14971 0.29791 0.133712 0.0512758 2.62452 -0.140884 0.605459 -0.246734 0.167091 -20.4009 -0.655496 -6.76909 -1.07602 -3.74835 -40.9126 -2.07699 -13.7837 -1.95508 -7.41995 -17.9928 -3.83699 -6.63348 -2.31241 -4.27311 15.5875 1.35206 4.38434 0.503006 1.22327 0.446667 0.893305 82.5165 -2.93696 21.8844 -0.827427 -5.14149 -0.703316 3.43625 629.723 14.8097 209.55 4.69633 23.6268 5.36419 69.6818 -1176.62 -52.8063 -397.325 -25.8199 -47.5119 -22.1015 -134.992 184.047 721.365 -0.124141 -0.180152 -0.572158 1.54482 -1.00236 0.387162 -2.13703 0.181445 -0.813279 0.0791607 -0.444545 -7.50784 -0.262679 -2.74902 -0.167622 -1.84119 25.0437 1.80109 7.45699 0.986669 3.5608 59.1095 -8.77933 21.3844 -5.29573 13.0729 67.0962 1.87165 21.686 1.90947 12.795 -27.5909 1.51732 -10.0973 0.511556 0.624532 0.558088 -4.00968 -234.667 -5.5457 -83.3945 -1.6572 -3.57196 -1.8871 -31.2567 -822.133 -41.5081 -255.157 -13.1904 -23.4447 -13.6251 -71.8091 1696.28 -150.241 599.827 -50.7728 -89.1831 -49.6789 223.659 -316.643 -1484.12 0.0850969 0.0809614 0.632562 -1.29917 0.346741 -0.120629 1.40642 0.0342897 0.440246 0.00377888 0.16424 3.47665 0.0728288 1.04985 -0.141989 0.216565 -27.9963 -0.67333 -9.11365 -0.0221823 -5.33366 -46.9039 -1.52554 -16.0193 -1.19273 -9.14967 -24.3682 -4.1179 -9.51821 -1.56273 -6.50439 17.4332 0.284773 5.57715 0.097028 0.046489 0.0985593 1.69775 111.971 1.56858 34.9866 0.541607 -3.00621 0.549763 10.0775 929.311 15.6785 305.05 5.06706 1.63424 5.25092 98.547 -1270.03 -33.5444 -430.648 -10.6659 -27.5413 -10.9467 -148.347 192.082 885.778 -1.28572 2.36014 -0.452622 -2.74107 -2.96095 -2.62502 -23.1968 -0.954747 -8.71144 -0.927431 -5.8206 100.11 -2.14369 33.3753 -0.977212 19.6507 17.1844 -3.24329 5.25439 -1.32011 2.30606 -104.815 -11.8081 -40.8542 -9.03245 -28.6576 202.348 -2.5375 68.0737 -2.57208 41.3 -313.885 -8.91262 -113.754 -3.20328 -8.84859 -3.35871 -44.2754 3184.75 -44.6239 1061.93 -14.7622 -19.7248 -14.8986 354.261 -489.319 60.4711 -154.847 19.7795 23.8906 19.0759 -46.1194 -3005.98 -243.199 -1118.69 -101.217 -185.407 -95.0709 -454.964 -3775.38 -2287.22 -1.04119 2.35568 0.578301 -7.09651 -7.88217 1.8593 -18.2715 -2.27554 -6.05455 -1.92776 -4.13777 99.0709 0.063505 31.6359 0.347713 18.891 -23.5381 -4.24425 -8.17264 -2.22587 -4.35206 -291.545 -9.3609 -102.959 -10.3592 -63.7517 514.042 1.27979 151.046 3.271 87.8397 -240.479 -20.3966 -79.9561 -7.76341 -17.5606 -7.33647 -26.5299 3124.91 1.3411 1013.53 0.393483 8.29707 0.490319 319.261 718.538 88.2038 246.366 27.7737 47.1789 31.0363 86.9381 -8983.13 -241.893 -3127.93 -114.585 -253.967 -106.386 -1142.5 -2813.37 -452.006 -0.508534 0.218156 -2.27257 -2.099 -1.79255 2.6824 -8.5871 -0.197151 -3.09329 -0.207767 -2.06141 9.4257 -0.228244 2.72386 0.0919364 1.32793 96.1475 -3.23333 31.0125 -4.49589 17.1841 -71.9102 -3.84107 -25.6528 -2.89186 -16.2446 129.501 0.22648 43.3832 0.386254 27.2383 -108.751 -1.68806 -38.2359 -0.597995 -1.81961 -0.614489 -14.1139 305.437 -4.90286 92.8385 -1.60401 2.04958 -1.69108 24.7111 -3050.84 65.2383 -995.58 21.1272 89.6535 20.3443 -317.405 -1847.69 -71.8002 -646.239 -23.5976 -55.4035 -24.0535 -234.543 -1224.25 -3335.67 +47 -0.28239 -0.293442 -1.86593 1.17747 2.03719 0.165541 -5.00733 0.153455 -1.50703 0.0441123 -0.822757 -12.6749 0.167676 -3.8014 0.0423087 -1.94461 70.0382 2.13571 23.5894 1.81847 13.6508 45.3656 -1.9766 14.627 -1.4298 8.33438 -146.869 -2.00689 -51.0556 -0.42205 -32.0472 -66.5925 1.29681 -20.7813 0.463549 0.316245 0.449469 -5.96908 -410.611 3.55753 -127.782 1.38396 0.801474 1.25696 -36.3761 -1971.68 -46.1597 -662.807 -16.4681 -40.7376 -16.1225 -224.975 1310.89 -34.2399 429.181 -11.838 -22.5666 -10.6853 137.86 -787.211 -3331.9 0.00559114 0.0178631 -0.093535 -0.168577 1.56963 -0.757241 0.0996735 0.0540359 0.0522139 0.114322 0.0410765 0.750685 -0.144668 0.337901 0.0843635 0.250696 3.74874 -0.937437 1.20952 -1.3663 0.702486 -6.41067 3.50421 -1.89724 3.10235 -1.16286 -105.545 3.25468 -35.0625 2.23815 -21.1477 1.33266 0.484015 0.614753 0.16755 1.0224 0.192278 0.314201 23.6603 -3.03231 9.73468 -0.901895 1.78159 -0.963333 4.45561 -112.683 18.4093 -36.7813 5.59863 27.0517 5.58194 -11.7467 -182.84 65.0774 -56.641 20.8529 57.8386 23.3267 -15.9582 15.8383 103.649 0.306096 0.272095 2.05162 -0.73238 -1.66654 -0.739188 5.55758 -0.263306 1.90736 -0.25333 1.27635 11.7418 -0.0934166 4.06391 -0.195318 2.69583 -72.6942 -4.83764 -24.1802 -3.12833 -13.1849 -28.147 -0.213403 -8.90058 0.428997 -5.07792 120.269 -7.34635 40.4091 -3.99813 25.0167 75.679 -2.27433 25.733 -0.784728 -2.20904 -0.749232 8.9058 380.025 -1.97513 129.935 -0.684657 -4.14551 -0.62846 45.4589 1931.81 96.9048 643.54 34.9835 62.3951 32.9328 214.119 -811.311 -6.94708 -261.469 -3.02311 5.07035 -2.74777 -81.2602 916.036 3555.03 -0.0124251 -0.0332133 0.0455563 0.136552 -0.754371 0.331117 -0.207496 -0.0331441 -0.0597421 -0.0819174 -0.0285228 -1.42687 0.0498183 -0.396345 -0.212803 -0.178329 -1.97732 1.39991 -0.509051 2.015 -0.256914 4.95224 -2.30432 1.72233 -0.581045 1.18079 51.8636 -0.254382 16.2666 -0.261646 9.19188 -2.59886 -0.277222 -0.788014 -0.0939882 -0.686704 -0.0877243 -0.210646 -45.9745 1.06817 -13.6276 0.380177 -4.59026 0.429077 -3.39643 64.3678 -30.3309 18.2233 -10.8007 -43.6604 -9.83388 3.95447 134.7 -41.453 46.3503 -14.0934 -10.2222 -14.0425 16.5376 -28.9336 -195.222 -0.464091 0.0378674 -2.50376 -1.65829 -0.897883 2.71853 -7.89584 -0.0645285 -2.52536 -0.0685925 -1.50374 1.63343 -0.0987468 0.989055 0.246246 0.77065 104.196 -1.10981 34.4219 -2.26666 19.5906 -59.8675 -6.20024 -19.9057 -2.38406 -12.1103 63.564 3.39139 20.8829 2.13312 13.6864 -100.752 -0.563394 -32.6956 -0.186627 -0.652395 -0.191045 -10.292 52.8444 -2.12817 27.209 -0.715223 5.32504 -0.710891 15.4944 -3252.15 18.0352 -1079.73 10.1 41.165 6.85878 -357.167 -1621 -120.055 -539.922 -40.4403 -48.8393 -39.1152 -179.386 -1142.77 -3554.71 0.0503226 0.087056 0.083504 -0.859185 0.095706 0.804172 0.894699 0.144313 0.320003 0.162091 0.187104 3.7557 0.19663 1.37889 0.288693 0.853586 -3.12097 -2.52292 -0.899338 -2.25243 -0.232031 -32.3658 -2.04954 -10.7727 -0.233372 -6.52262 -6.85604 -3.22826 -2.28132 -0.0192613 -0.980088 11.9303 1.29647 4.17659 0.4059 1.45418 0.442557 1.52491 121.519 4.25789 43.2641 1.37037 6.25775 1.43848 16.2536 87.4849 47.4698 26.5872 16.107 42.3402 16.0521 7.1543 -914.423 -41.237 -304.734 -14.2227 -8.09307 -13.7506 -101.486 141.408 713.093 0.40154 0.155606 2.56988 0.697185 -0.674514 -2.09051 7.05741 0.198747 2.38829 -0.070706 1.54085 6.74443 0.192007 2.57886 -0.29345 1.85996 -98.219 4.32424 -33.2759 2.09342 -18.26 24.9018 -3.62435 7.56913 -1.71219 4.4444 49.4551 5.82851 16.8363 3.01175 10.6011 93.03 1.82058 31.3551 0.643712 -0.503963 0.582161 10.6828 219.243 4.18278 80.2836 1.44754 -6.26863 1.38093 31.5831 2815.39 -76.8551 950.356 -25.3697 -35.582 -25.9439 323.695 667.075 -63.5836 209.464 -20.7474 -29.203 -21.5486 61.1245 1090.05 3835.39 0.035318 0.0317546 0.257921 -0.493528 0.147922 -0.0951507 0.605439 0.0988159 0.173822 0.00533319 0.0460913 1.36657 0.489797 0.338826 0.238865 0.00386913 -10.4714 -0.185085 -3.34429 0.669586 -1.90945 -18.6034 3.19796 -6.18704 1.89697 -3.53039 -10.7701 -1.33344 -4.01136 -1.27595 -2.69009 7.78405 0.850785 2.3611 0.300298 0.0517337 0.285939 0.612467 44.1079 10.5482 12.202 3.71566 5.15127 3.53824 2.3237 318.847 4.21392 103.663 1.59144 -12.9739 1.58254 32.7814 -525.935 57.9468 -175.24 21.4739 33.8166 20.4268 -58.4282 88.9588 380.72 -0.253505 -0.245203 -1.58752 0.891097 0.32544 0.852193 -4.40458 0.0203141 -1.29628 -0.0265792 -0.741679 -10.2412 -0.116217 -3.22899 -0.213936 -1.79117 67.6697 1.70893 23.2277 0.575381 13.6489 35.0316 -4.55923 10.6239 -2.83224 7.08607 -22.1899 0.0260849 -10.8725 -1.36557 -7.14467 -57.3965 0.0952383 -17.6916 -0.0226876 -0.338181 0.08148 -4.98007 -320.799 -2.55269 -103.169 -0.545824 -4.5811 -0.714399 -31.9138 -2163.37 -41.8953 -735.987 -13.6323 -18.7776 -12.968 -255.278 1032.89 -78.619 326.388 -26.3335 -47.4133 -26.5793 95.019 -664.833 -2693.75 0.0312796 0.0522882 0.0619546 -0.573993 0.101595 0.510775 0.55598 0.00856142 0.203425 0.0993972 0.121673 2.24648 -0.012616 0.843533 0.509129 0.520377 -2.33441 -0.233672 -0.794582 -0.849836 -0.325748 -21.8562 -1.74252 -7.18045 -1.31111 -4.50775 -7.12573 6.33298 -2.63177 3.84724 -1.47236 7.41171 0.0792198 2.63567 0.00568129 0.895982 0.00697678 0.988011 72.3873 -0.268591 26.1793 -0.090298 10.9748 -0.0497966 10.089 65.9695 4.46087 22.3676 2.32517 16.1296 2.87024 7.73941 -624.17 -35.77 -206.38 -12.1068 -27.0788 -11.5704 -67.6381 87.8264 433.999 0.185531 0.266618 0.94218 -1.99182 -0.793087 0.567086 3.28594 -0.238031 1.23515 -0.299844 0.911926 11.1769 0.304291 3.66723 0.174266 2.42495 -38.7768 -2.12265 -13.0252 -1.29817 -7.12744 -76.3776 10.3071 -27.5371 7.87137 -18.6758 52.5627 5.70207 13.407 3.53833 6.53462 43.648 -2.03422 15.8275 -0.718419 -2.54554 -0.67001 6.11428 351.407 6.44633 116.019 2.14167 3.78113 2.10748 37.9924 1196.94 46.1908 401.57 16.598 29.5353 15.839 135.236 -2196.56 173.376 -776.355 59.2065 132.196 61.2952 -290.846 515.367 2320.13 -0.0499851 -0.04633 -0.368687 0.758699 -0.204489 0.101769 -0.86047 -0.198281 -0.260536 -0.171094 -0.0991289 -1.9308 0.206834 -0.484079 0.219405 -0.229352 16.1377 0.846587 5.51437 1.40291 3.31458 29.0301 4.34172 9.6343 2.69176 4.88082 13.6881 -0.020235 4.34459 -0.0574039 2.78559 -11.1094 -1.72454 -3.48958 -0.646503 -1.49553 -0.634125 -1.02749 -60.3496 4.29136 -16.8022 1.39258 4.55149 1.37794 -3.33128 -529.766 -19.875 -179.94 -7.10585 -31.8959 -6.04377 -62.2122 833.083 91.7664 277.981 37.0337 57.4557 33.4398 92.8654 -127.496 -516.66 -0.445961 -0.00775294 -2.4799 -1.45399 -0.711969 2.61041 -7.37052 0.0169446 -2.48262 -0.0837502 -1.54781 -0.332927 -0.0464399 -0.159283 0.155708 -0.0659795 109.757 -0.570658 36.2256 -2.17276 20.8923 -52.4935 -4.46419 -18.6671 -0.689184 -11.6071 50.0358 1.96364 16.6355 0.806593 10.914 -91.3608 0.132604 -30.6776 0.05765 -0.772062 0.0477427 -10.3774 -10.7224 -0.997578 -4.61174 -0.298215 3.33915 -0.290655 -2.26944 -3643.27 9.57745 -1206.9 4.76082 43.5993 3.39724 -397.216 -1421.38 -87.3074 -495.305 -29.759 -19.1677 -27.4058 -179.292 -1006.63 -3420.58 0.0542735 0.0364584 0.484996 0.39502 -0.484167 -0.537755 0.979195 0.74956 0.311745 0.177551 0.178002 1.54645 -0.000401976 0.456997 -0.338128 0.287583 -18.4134 5.35255 -5.98321 1.95559 -4.01163 15.105 -14.0486 4.64865 -5.1325 2.49645 33.0875 -4.10454 11.1039 -3.12811 7.05998 13.2499 6.77439 4.29678 2.2268 1.62203 2.30186 1.36594 49.1966 0.00445576 15.1621 0.10462 -7.1557 0.0955178 4.24429 524.317 -100.433 172.624 -31.6329 -35.8702 -31.9473 56.1647 433.196 -266.086 137.529 -96.8516 -96.2976 -89.9413 41.0501 159.368 566.284 0.699724 -0.365247 3.34911 3.43382 0.46373 -3.24983 12.2792 0.382914 4.05096 0.206605 2.50416 -15.3609 0.0103175 -4.44503 -0.261681 -2.4925 -136.316 6.02751 -45.1975 6.06 -25.2213 141.071 0.801052 43.1397 3.13923 25.7628 -30.2425 -1.72488 -15.4195 -1.76403 -10.5496 161.611 3.649 53.5763 1.26675 2.2469 1.1142 17.673 -484.516 0.216072 -147.473 0.0668933 -5.65542 0.0870377 -40.0122 4161.26 -112.076 1383.38 -41.1228 -112.439 -37.6306 458.375 4346.71 40.4582 1376.32 3.975 84.4073 7.51665 406.288 1890.7 4247 0.261318 -0.0335815 0.947383 -0.44193 -1.44581 1.19192 4.41261 0.595075 1.73909 0.166797 1.14411 -1.45093 0.817602 -0.499924 -0.0896974 0.000602422 -40.0817 4.85932 -12.902 1.94503 -7.38229 -15.1402 -2.57376 -7.79767 3.93983 -5.14255 104.451 2.99976 33.3337 1.08141 16.753 55.8834 5.03629 20.9108 1.82354 1.44189 1.82014 8.5111 -47.0172 17.6585 -16.0329 6.1875 -1.94752 6.11842 -5.63086 1271.83 -101.477 414.476 -30.7184 -38.8721 -30.6392 131.504 -389.018 -45.3516 -177.115 -20.0064 66.2524 -13.228 -90.4824 629.098 1955.92 +48 -0.271861 -0.287175 -1.74942 1.20426 1.54774 0.249226 -4.82064 0.15757 -1.65809 0.191668 -0.995584 -12.4043 0.218106 -4.49843 0.473773 -2.7215 65.6651 1.88517 23.1324 1.11727 13.7273 46.398 2.0962 14.0142 2.22993 7.97053 -111.583 -4.68797 -39.4605 -1.15871 -24.4205 -64.1096 1.33567 -21.844 0.464453 1.62726 0.445071 -7.60929 -401.842 4.64803 -141.86 1.60834 10.1222 1.5799 -52.6518 -1848.57 -41.0781 -640.488 -14.4238 -27.165 -13.7987 -230.016 1340.72 44.3063 420.73 13.679 48.0481 15.0349 122.327 -757.86 -3223.54 -0.00155645 -0.00461527 0.022364 0.0434706 -0.381901 0.179904 -0.0277469 -0.100616 -0.0136628 -0.127637 -0.012304 -0.193954 -0.0404807 -0.0530174 -0.1184 0.0215965 -0.896315 2.14238 -0.228392 1.92905 0.00764786 1.65311 -2.42436 0.561494 -2.99354 0.0593694 25.6798 1.62643 7.88706 0.67684 4.49837 -0.370984 -0.897499 -0.163358 -0.314795 -1.13864 -0.316117 -0.0801063 -6.11308 -0.852518 -1.79472 -0.356513 -2.49014 -0.337252 -0.445091 26.9422 -42.8417 7.57593 -14.4055 -38.5782 -13.939 1.5688 47.1486 -45.6968 15.9798 -17.2156 -56.623 -16.8748 5.48602 -4.40903 -27.6604 -0.267496 -0.244332 -1.72189 0.780426 0.539748 0.965272 -4.85675 0.342289 -1.56738 0.212605 -0.903655 -10.5438 0.210869 -3.18298 0.214403 -1.77792 61.0111 6.31282 20.3604 4.11577 10.8291 29.9935 -2.52787 10.7466 -0.524425 6.44539 -38.9518 4.5854 -11.6217 2.83489 -6.55073 -66.1356 3.00598 -21.5851 0.897318 1.85077 0.978834 -6.88211 -341.249 4.51349 -106.617 1.42254 4.56432 1.51074 -30.805 -1621.34 -121.24 -541.288 -42.0567 -78.7683 -41.1227 -180.864 864.535 -45.5427 302.874 -16.161 -6.69592 -15.7229 110.981 -800.521 -3130.02 -0.0275148 -0.048772 -0.0465229 0.455696 0.0289262 -0.45065 -0.459492 -0.0370949 -0.144496 -0.0837935 -0.0716297 -2.09528 -0.100182 -0.681283 -0.30115 -0.359873 2.01928 0.355355 0.676005 1.0511 0.272344 16.5264 0.781431 5.50411 0.799559 3.41578 -1.9887 -6.8686 0.0837205 -2.10354 0.56229 -5.75506 -0.310783 -1.84689 -0.0954867 -0.705653 -0.103226 -0.568944 -67.5111 -2.15479 -22.1439 -0.703795 -6.49696 -0.735325 -7.15017 -65.7336 -7.76284 -21.9988 -2.86597 -22.8814 -2.69023 -7.41541 449.515 15.2766 150.262 6.21288 15.5465 4.71256 50.4592 -64.0721 -358.097 0.404016 -0.0323303 2.16312 1.37978 1.2961 -2.61705 6.87376 0.0224642 2.19045 0.105989 1.37856 -1.39459 -0.0732252 -0.643586 -0.00586178 -0.316736 -90.0198 1.83304 -30.5864 2.31524 -17.4016 49.8127 4.80776 17.3928 1.47339 10.8372 -91.7554 -1.22812 -30.4251 -1.43838 -18.9357 87.7103 0.203691 28.3951 0.0703817 0.961597 0.0748476 8.91588 -45.1172 -1.58066 -18.8986 -0.539825 -0.138419 -0.514139 -8.73193 2809.68 -33.7722 950.473 -15.0867 -42.9921 -12.0853 325.763 1348.75 93.553 464.229 32.2822 31.4258 30.5589 163.994 994.844 3096.55 -0.00913302 -0.0250216 0.0352437 0.0855059 -0.492349 0.211969 -0.162378 -0.052377 -0.0567392 0.0274852 -0.0199935 -1.07946 -0.163455 -0.363938 0.245418 -0.139628 -1.31724 0.541091 -0.373725 -0.487153 -0.287154 3.22104 1.04075 1.04586 -1.46285 0.604637 35.2702 0.0474446 12.4232 0.247798 7.8164 -2.16523 -0.468076 -0.746114 -0.181572 0.241929 -0.17338 -0.264197 -34.927 -3.53055 -11.7365 -1.2223 5.28507 -1.21434 -3.9825 36.9239 -9.97547 11.1121 -1.76979 9.20826 -2.38543 2.89214 91.0032 19.8647 29.8329 6.95455 -27.185 6.90775 9.62605 -25.6641 -160.858 0.350115 0.142778 2.18696 0.477763 0.166817 -2.09088 6.15356 -0.00393652 1.82578 0.084981 1.08342 6.18842 -0.0611834 1.34035 0.439861 0.543324 -83.5838 1.61963 -28.735 0.707244 -15.7816 17.0646 -0.117676 5.82977 0.0599651 3.09084 -12.2309 4.65408 -3.96807 3.02055 -2.96502 81.1155 0.0299317 25.0841 0.00774366 0.849167 -0.0343745 7.08094 201.168 -1.30603 51.4319 -0.47043 9.61582 -0.509764 6.59358 2395.88 -26.0323 816.724 -7.74217 -9.75172 -8.94751 283.289 457.13 -1.31825 155.02 -0.306679 2.01289 -0.357926 53.4526 950.449 3367.96 -0.00683388 -0.00613814 -0.0494215 0.0946428 -0.0290418 0.0193544 -0.11715 0.0602618 -0.0226012 0.216667 -0.00841912 -0.264156 -0.0963149 -0.0587569 0.623336 -0.0652238 2.00647 -0.475401 0.664583 -1.334 0.260344 3.56752 -4.0883 1.1957 -1.65781 0.500024 2.11452 -2.23896 0.35428 -0.113463 -0.0971848 -1.50618 0.515782 -0.362299 0.146638 1.85595 0.186791 -0.0282587 -8.52603 -2.0742 -2.21366 -0.766429 13.4105 -0.637556 -0.316316 -61.0957 9.56292 -20.3459 3.53929 26.961 3.24563 -6.8517 100.857 -76.6074 33.7793 -25.5549 -30.874 -25.0852 11.3119 -17.2132 -73.648 -0.321642 -0.285765 -2.24826 0.723464 2.66149 0.504437 -5.58845 -0.0498331 -1.8852 0.137503 -1.06161 -11.9353 0.250368 -4.58499 0.264356 -2.88208 95.8344 -0.420541 32.9037 -0.881244 19.2741 28.4414 5.99348 9.60572 3.4543 6.33833 -181.472 -0.769095 -59.6772 -1.31681 -37.3301 -72.8235 -0.535993 -24.5361 -0.256563 1.05843 -0.139228 -8.38215 -373.866 5.08191 -137.398 1.78518 5.38829 1.74718 -53.968 -3063.78 1.21252 -1042.49 -1.41509 9.55615 1.01793 -361.898 838.585 126.74 284.259 50.6621 74.604 46.1818 99.3905 -843.527 -3337.88 0.00486043 0.00822118 0.00967113 -0.0874596 0.00701499 0.0802888 0.0863918 -0.0978382 0.0506738 -0.136453 0.0371337 0.35321 -0.0581248 0.169997 -0.327209 0.117559 -0.364403 1.29503 -0.25965 2.00417 -0.168238 -3.33024 2.0949 -0.962068 1.51277 -0.538104 -0.492023 -8.79735 -0.896256 -2.10951 -0.596174 1.15168 -0.869027 0.578976 -0.302026 -1.21074 -0.274566 0.322217 11.3813 -1.24824 4.91889 -0.444927 -7.02304 -0.330549 2.38402 10.2979 -24.3888 6.04654 -8.40045 -37.7395 -8.3557 3.76617 -95.1051 39.4888 -28.9327 14.6547 28.4786 13.8209 -7.76753 13.647 67.7644 -0.197096 -0.27952 -1.06739 2.04277 1.64749 -0.886936 -3.49077 0.297918 -1.3075 0.346812 -0.938643 -11.7177 -0.363489 -3.65563 -0.200561 -2.17048 43.93 2.77003 14.6838 1.9661 7.97672 78.3313 -10.1879 29.5378 -7.39583 20.7644 -109.189 -5.35674 -33.6816 -1.64775 -19.2396 -46.3688 2.55996 -16.7731 0.820791 2.95463 0.877811 -6.48038 -368.412 -7.69046 -117.671 -2.37051 -4.33849 -2.40892 -35.8793 -1356 -59.8464 -453.447 -19.869 -43.655 -20.6105 -152.005 2252.75 -170.471 821.066 -56.2511 -122.6 -59.2494 322.355 -547.493 -2452.54 -0.0506102 -0.0354143 -0.451257 -0.349864 0.477517 0.482456 -0.87123 -0.614777 -0.166956 -0.0269321 -0.10838 -1.47589 0.468631 -0.492517 0.709719 -0.328112 19.7518 -4.2929 7.19914 -0.830978 4.43467 -13.3868 22.213 -5.7594 10.4009 -3.09003 -31.9641 6.24516 -10.9727 6.8902 -6.68212 -11.2484 -5.30965 -2.69971 -1.90351 -0.254977 -1.80584 -0.189036 -46.1308 9.7509 -15.3959 3.0756 14.7732 3.05775 -5.11607 -648.41 92.3026 -230.082 27.5668 16.7262 30.174 -86.2796 -384.165 420.954 -153.377 146.227 196.237 139.319 -68.6393 -129.09 -487.63 0.370933 0.00634703 2.04527 1.13349 1.23516 -2.49654 6.13051 -0.0604491 2.12525 0.0664497 1.33896 0.272554 -0.0864212 0.345984 -0.0713152 0.298834 -90.5211 0.82852 -29.9681 1.90984 -17.3663 40.9224 4.87115 14.2519 1.29879 8.8335 -86.8043 -0.788186 -28.4501 -1.61397 -17.4985 75.9904 -0.493358 26.0148 -0.169673 0.615641 -0.161245 9.11854 8.77803 -1.85517 8.40429 -0.595035 -1.52788 -0.639123 6.42807 3004.76 -15.8184 997.407 -6.72046 -38.5665 -5.51314 329.668 1108.07 93.172 380.702 30.363 28.6892 28.403 134.372 837.275 2844.81 0.0162283 0.0150733 0.116659 -0.234953 0.0642817 -0.038251 0.292788 0.0704313 0.118064 0.234614 0.0605343 0.639359 -0.356252 0.175457 0.219866 0.0982363 -4.4291 -0.301696 -1.41904 -1.08626 -0.799337 -8.98426 -5.06186 -3.26516 -2.69088 -1.86957 -4.39294 0.376989 -1.39164 0.523627 -0.907025 3.96183 0.639141 1.50894 0.25428 2.12252 0.271495 0.63001 20.3397 -7.55017 5.98262 -2.60138 4.66939 -2.50305 1.46806 126.117 6.00978 41.1399 2.13068 20.9219 1.34314 13.1731 -257.659 -98.2739 -91.3638 -35.0681 -52.5374 -34.3146 -34.3277 47.6525 183.724 0.456549 -0.197091 2.0338 1.85277 1.92676 -2.57853 8.01178 -0.090094 2.54608 0.251217 1.59582 -8.28891 0.00918701 -2.94511 0.394882 -1.77543 -82.7798 1.03332 -27.3414 2.74971 -15.1309 76.1172 4.37934 23.5706 3.83253 14.1605 -125.655 0.24404 -42.4613 -0.64892 -26.1794 105.447 -0.601815 34.1054 -0.200824 2.48748 -0.265924 10.7076 -261.45 0.192708 -91.0703 0.0768442 8.22119 0.0516754 -32.6593 2526.99 -14.598 837.929 -6.94106 -49.3473 -5.429 276.183 2345.33 102.909 748.652 32.29 89.4755 31.7828 225.806 1233.62 2904.51 0.448959 -1.27376 1.27892 9.60176 10.6958 -8.46593 7.5811 0.448167 2.71945 0.45327 1.7593 -55.0343 0.0355455 -18.2833 -0.213228 -11.085 -54.1085 14.0521 -17.0221 11.9441 -9.13682 328.949 8.17847 109.541 0.375882 67.8153 -772.703 -0.558691 -254.345 -4.20572 -153.306 96.0108 3.80463 33.6598 1.24561 3.88473 1.34652 12.2982 -1783.37 0.60477 -593.462 0.397092 -4.97693 0.313713 -197.233 1716.91 -295.48 551.167 -103.553 -249.596 -96.0308 169.78 8452.15 167.56 2822.46 52.9566 33.2772 56.9919 944.411 1080.82 -384.992 +49 -0.209442 -0.223839 -1.28873 1.08577 -0.0984762 0.804266 -3.71382 0.20389 -1.25639 0.10757 -0.739954 -9.66849 0.208424 -3.38734 -0.0621175 -2.11556 48.3729 2.57784 16.8367 1.48828 9.60068 41.8328 -3.20665 14.6307 -1.64613 8.53417 7.09955 -2.96092 1.19409 -1.51546 0.0854126 -49.3901 1.76042 -16.6424 0.56512 0.898194 0.574963 -5.67747 -313.216 4.45268 -108.004 1.47709 -1.42719 1.46356 -38.4372 -1361.77 -52.5775 -467.994 -18.8165 -32.4963 -17.9058 -165.119 1208.81 -58.2345 417.773 -19.6018 -27.1215 -18.9928 149.628 -583.856 -2492.24 -0.00081548 -0.00241061 0.0116378 0.0227041 -0.1989 0.0935922 -0.0145376 8.36004e-05 0.00106878 -0.0169688 0.00337581 -0.101304 -0.339158 -0.0455619 -0.373717 -0.0412416 -0.466425 0.482773 -0.200533 0.247487 -0.0898763 0.863396 1.30505 0.303707 0.189971 0.206288 13.3744 2.42381 5.30261 1.04892 3.60026 -0.194372 0.000400267 -0.0122555 0.0150988 -0.151746 0.0223388 0.0319354 -3.19293 -7.12745 -1.3129 -2.41824 -7.85381 -2.35004 -0.601711 14.0202 -9.62759 5.57922 -3.36103 -4.91864 -3.64422 2.44346 24.625 25.0234 8.54466 11.6406 3.76698 11.3803 3.08091 -2.31005 -14.4672 -0.277958 -0.253183 -1.80098 0.781092 0.791892 0.899397 -5.04669 0.257724 -1.70899 0.149444 -0.991997 -10.9257 0.132512 -3.7498 -0.0303597 -2.03174 63.8134 5.18205 21.0211 3.3932 11.1463 30.0191 -1.88477 9.91286 -1.25833 6.31197 -57.1483 3.37416 -19.3388 2.07159 -11.4493 -68.7221 2.23432 -23.1584 0.705159 1.27429 0.766661 -7.89235 -353.611 2.82149 -120.221 0.889961 -0.719099 0.975012 -41.6812 -1695.81 -101.638 -561.287 -35.022 -66.2357 -34.2601 -184.225 865.273 -33.1824 286.936 -10.4915 -20.7958 -10.9644 94.3589 -831.829 -3249.93 -0.0486318 -0.0864335 -0.0707217 0.787407 -0.0297537 -0.773936 -0.812141 -0.037672 -0.255107 -0.0772679 -0.149864 -3.71325 -0.189925 -1.19945 -0.395124 -0.743055 3.0696 0.199153 0.784991 0.349387 0.272617 28.5564 -0.0680632 9.5561 -0.305742 6.08028 2.04559 -3.33802 0.017621 -0.780205 -0.0930701 -10.1719 -0.316405 -3.26195 -0.102589 -0.655758 -0.0989799 -1.00321 -119.643 -4.08472 -39.0733 -1.33157 -8.5373 -1.33311 -12.4995 -99.9247 -4.39946 -28.1758 -1.48002 -7.68958 -1.69136 -6.07677 776.728 0.678147 260.464 0.113908 -3.73332 -0.537306 87.6651 -113.246 -633.617 -0.549954 0.0713144 -3.08462 -2.23427 0.0548566 2.95514 -9.35668 -0.148519 -3.12661 -0.252403 -1.88567 3.07619 0.042163 0.574279 -0.262724 0.311964 128.369 -4.64944 42.551 -4.28335 24.3226 -80.6613 -2.1111 -26.6218 0.0599374 -16.341 -3.88347 -5.46619 -0.25454 -4.74566 0.590271 -119.393 -1.28056 -39.8848 -0.441218 -2.22878 -0.434812 -13.3372 99.52 0.912337 23.4544 0.313154 -5.63992 0.316114 1.43712 -4006.63 90.514 -1333.21 34.019 81.7363 30.2215 -442.874 -2184.02 -49.0672 -723.884 -12.9121 -6.73895 -13.9552 -238.185 -1354.2 -4129.84 0.0126857 0.0221111 0.0242037 -0.217904 -0.0154395 0.210935 0.225543 -0.0666335 0.0659308 -0.0593239 0.0412777 0.9539 -0.281936 0.286814 -0.30047 0.175452 -0.904616 0.398255 -0.354564 0.0538987 -0.25959 -8.20853 -1.38218 -2.59163 -1.25061 -1.52963 1.10603 5.66707 0.239454 4.05637 -0.0484293 3.00749 -0.588925 0.921853 -0.228864 -0.524027 -0.206055 0.25091 30.8643 -6.07736 9.62084 -2.12959 -6.47358 -1.9925 2.76553 25.3576 -7.34887 9.46091 -2.1132 -0.935421 -2.1443 3.89347 -231.913 -26.7015 -74.6392 -10.007 -24.4932 -9.41821 -23.1125 35.6473 180.326 -0.372656 -0.150304 -2.3449 -0.557671 0.158404 2.08228 -6.54974 -0.0576625 -2.17254 0.0577858 -1.31038 -6.51462 -0.0310605 -2.43469 0.239891 -1.39358 89.6203 -2.45088 29.6413 -1.02125 16.051 -19.9187 0.287167 -6.02651 0.869666 -2.97989 -11.6141 -4.76376 -4.55844 -2.46474 -2.92108 -86.3379 -0.575413 -28.7134 -0.212567 0.398867 -0.116776 -9.55067 -211.772 -0.694084 -76.328 -0.291038 5.11102 -0.0659902 -29.4232 -2568.91 41.562 -853.37 14.5725 15.4805 14.5815 -281.609 -533.587 4.21415 -167.049 0.300288 14.4317 1.51203 -48.4757 -1011.64 -3579.21 -0.105501 -0.0682141 -0.934966 -0.776774 0.911976 1.04518 -1.80855 -0.36324 -0.580182 -0.0900281 -0.326104 -2.93561 -0.714273 -0.950041 -0.0879811 -0.551014 37.9588 -2.78573 13.0921 -1.59174 8.40992 -29.2802 3.44509 -9.65248 -0.943837 -5.51501 -66.4004 6.91894 -22.0752 4.89883 -12.8306 -23.2523 -3.1248 -7.57538 -1.04178 -0.789641 -1.0434 -2.39159 -94.7511 -15.3887 -30.993 -5.10788 -1.91775 -5.1266 -9.9156 -1155.82 54.8932 -395.45 18.1119 30.0698 18.4584 -137.502 -827.78 61.2694 -274.203 17.4082 -20.8362 21.542 -90.2972 -265.736 -1053.04 0.247596 0.239423 1.54779 -0.882435 -0.210415 -0.890868 4.30193 -0.0995969 1.16313 0.0119262 0.680078 9.99976 -0.142863 3.03125 0.22249 1.72606 -65.9764 -1.82102 -22.0311 -0.660216 -12.7636 -34.691 0.220856 -10.642 -0.378288 -7.05608 14.347 0.539915 7.68034 1.71647 5.44856 56.0588 -0.785892 16.385 -0.242999 0.208385 -0.323298 3.94842 313.238 -2.86065 98.1974 -1.08134 4.75708 -0.962595 28.5398 2109.24 44.1473 704.455 14.6802 20.4227 14.1144 236.072 -1022.85 -6.55103 -325.602 7.86281 -15.614 0.134619 -98.226 649.339 2630.76 -0.00579165 -0.0162293 0.0255596 0.0215462 -0.184283 0.0746098 -0.102944 -0.0393676 -0.029685 -0.057955 -0.0103696 -0.697265 -0.17397 -0.2304 -0.238036 -0.123635 -0.963073 0.294099 -0.384194 0.23462 -0.345262 0.820422 0.0698613 0.26586 -0.983785 0.2055 12.9254 0.0373145 4.36751 0.0440266 2.66746 -1.37233 -0.35045 -0.417087 -0.123239 -0.517396 -0.123381 -0.113021 -22.4677 -3.73791 -7.45069 -1.26143 -5.12517 -1.28536 -2.46328 27.216 -5.51659 10.2901 -1.66382 -4.37112 -1.64549 4.2581 23.4297 1.42746 7.67699 1.82724 -18.6505 1.56648 2.48226 -16.2617 -102.577 0.174125 0.251308 0.856982 -1.91248 -0.257986 0.297606 3.08392 -0.220102 0.963695 -0.136492 0.490465 10.535 0.26173 2.82073 0.161291 1.25617 -35.2704 -2.19372 -11.4944 -1.98067 -5.67776 -73.3354 11.957 -27.1719 7.61652 -17.7823 17.0983 5.34131 1.70326 4.55565 -0.864278 40.9646 -1.87998 13.1231 -0.620367 -1.10573 -0.647912 3.96822 331.228 5.55031 96.0282 1.82751 3.50178 1.72114 22.2901 1088.71 47.4263 357.994 16.5582 43.325 16.6827 115.971 -2109.07 205.975 -759.458 65.5992 128.056 70.2806 -291.558 483.683 2181.05 0.0107208 0.00988105 0.0775252 -0.159791 0.0456761 -0.0254817 0.184553 0.0652675 0.0571352 0.0620427 0.00118284 0.411792 -0.595529 0.166222 -0.563009 0.101104 -3.39333 -0.153303 -1.0546 -0.754306 -0.566677 -6.11407 -3.8259 -1.93381 -2.02773 -0.961352 -3.05746 3.99449 -1.58063 2.53414 -1.13191 2.38274 0.565611 0.75925 0.245225 0.538925 0.249135 0.227907 12.8711 -12.4054 4.89584 -3.98967 -11.7274 -4.09239 2.03757 111.396 3.63835 35.5402 0.975424 16.7591 1.06141 10.8245 -175.457 -75.028 -56.723 -30.2962 -40.0484 -27.8898 -17.6951 27.3452 110.64 0.535075 -0.0230121 3.12281 2.06975 -0.419888 -2.87017 8.84332 0.0094207 2.89536 0.213635 1.75456 -0.988185 -0.106978 -0.58358 0.237299 -0.471656 -138.211 3.20509 -45.2884 3.91928 -26.2675 74.7243 1.44453 25.562 -1.24788 15.9104 29.5088 2.80314 9.04848 3.69214 4.04668 109.617 0.0867514 36.1191 0.0167709 1.86137 0.031617 11.7452 -31.826 -2.2983 -16.0674 -0.745933 5.08298 -0.752355 -9.02208 4587.79 -67.0846 1512.52 -23.6823 -81.0865 -21.7509 492.97 2023.33 35.6444 686.823 8.64254 -12.9505 9.12441 237.281 1207.78 4009.33 -0.0284674 -0.0264425 -0.205686 0.41406 -0.112087 0.0653014 -0.513605 -0.0639276 -0.15114 -0.063017 -0.0349374 -1.12161 -0.504674 -0.324777 -0.65226 -0.116046 7.8091 0.366591 2.61441 0.401942 1.39392 15.8331 -0.501048 5.04624 -0.101561 2.74554 7.65992 0.902081 2.65411 -0.550334 1.65715 -6.94979 -0.583326 -2.1421 -0.17616 -0.57915 -0.137129 -0.595315 -35.6812 -10.7127 -10.8552 -3.60023 -13.8446 -3.52793 -2.93695 -222.362 -7.4574 -74.67 -2.95088 -8.16146 -2.97772 -25.0816 454.076 -6.94574 147.475 -6.36299 -0.0213159 -5.3132 46.5474 -83.5913 -322.291 0.508534 -0.218156 2.27257 2.099 1.79255 -2.6824 8.92406 -0.0504674 2.61584 0.196571 1.6101 -9.17479 -0.0189669 -3.64805 -0.139968 -2.39131 -92.4985 1.42134 -30.2795 3.20632 -16.3764 86.233 3.81396 26.9669 2.92387 16.0025 -116.903 0.735175 -40.3336 -0.1115 -24.9523 117.453 -0.232633 36.0571 -0.148022 2.04024 -0.230836 9.93448 -289.392 -0.399366 -108.966 -0.135543 -3.0345 -0.103795 -44.6578 2823.66 -21.7395 930.772 -10.8858 -57.8636 -8.02807 302.984 2657.03 93.0169 853.564 31.4473 72.2388 28.6781 260.219 1374.09 3239.7 -0.11048 -0.474186 -1.79152 0.540003 2.22813 1.28546 -1.86557 -0.350243 -0.56467 -0.164018 -0.0853693 -20.4878 -0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/sample_ld.txt b/examples/PACKAGES/pod/Ta/sample_ld.txt index 8383773dba..20addda131 100644 --- a/examples/PACKAGES/pod/Ta/sample_ld.txt +++ b/examples/PACKAGES/pod/Ta/sample_ld.txt @@ -1,2 +1,2 @@ # Fix print output for fix ldprint -0.134391735306588 +0.265074145878138 diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 5222e9e600..936925d6b7 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,33 +1,63 @@ -POD_coefficients: 32 --4.44242 -4.10219 -2.36987 -3.92184 --0.83796 --0.79457 --0.26230 --21.24294 --15.38460 --38.44056 -8.29872 --42.54514 -2.79976 -3.76109 -5.23499 -0.04878 -2.96006 -0.09101 --0.19257 --0.24326 --0.16735 -0.53738 -0.02236 --0.00154 -0.02488 --0.00565 -0.07672 --0.05894 --0.05604 --0.12664 -0.11723 -0.00262 +POD_coefficients: 62 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 888dcb1b34..6924ac3e6c 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -1,4 +1,3 @@ -# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta @@ -11,28 +10,37 @@ rin 1.0 # outer cut-off radius rcut 5.0 -# polynomial degrees for radial basis functions -bessel_polynomial_degree 3 -inverse_polynomial_degree 6 +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 -# one-body potential -onebody 1 +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 # two-body linear POD potential twobody_number_radial_basis_functions 6 # three-body linear POD potential threebody_number_radial_basis_functions 5 -threebody_number_angular_basis_functions 5 +threebody_angular_degree 4 -# four-body linear SNAP potential -fourbody_snap_twojmax 0 +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 -# quadratic POD potential -quadratic_pod_potential 0 +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 -# Add the following basename to the name of output files -basename_for_output_files Ta -# number of digits after the decimal point -precision_for_pod_coefficients 5 From 749e259294274670637677869fa17dae711a6240 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 22 May 2024 14:15:48 +0100 Subject: [PATCH 144/332] Moved test script --- examples/PACKAGES/cgdna/examples/{lj_units => }/test.sh | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename examples/PACKAGES/cgdna/examples/{lj_units => }/test.sh (100%) diff --git a/examples/PACKAGES/cgdna/examples/lj_units/test.sh b/examples/PACKAGES/cgdna/examples/test.sh similarity index 100% rename from examples/PACKAGES/cgdna/examples/lj_units/test.sh rename to examples/PACKAGES/cgdna/examples/test.sh From 938d1178905aa3ea9068e9f7e39becfc3f017d78 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 22 May 2024 15:53:09 +0100 Subject: [PATCH 145/332] Updated tests to contain full stdout --- ...uplex1.g++.1 => log.22May24.duplex1.g++.1} | 109 ++++++++-- ...uplex1.g++.4 => log.22May24.duplex1.g++.4} | 109 ++++++++-- ...uplex1.g++.1 => log.22May24.duplex2.g++.1} | 111 ++++++++-- ...uplex1.g++.4 => log.22May24.duplex2.g++.4} | 111 ++++++++-- ....dsring.g++.1 => log.22May24.dsring.g++.1} | 115 ++++++++-- ....dsring.g++.4 => log.22May24.dsring.g++.4} | 115 ++++++++-- ...uplex1.g++.1 => log.22May24.duplex1.g++.1} | 115 ++++++++-- ...uplex1.g++.4 => log.22May24.duplex1.g++.4} | 115 ++++++++-- ...uplex2.g++.1 => log.22May24.duplex2.g++.1} | 117 ++++++++-- ...uplex2.g++.4 => log.22May24.duplex2.g++.4} | 117 ++++++++-- ...uplex3.g++.1 => log.22May24.duplex3.g++.1} | 115 ++++++++-- ...uplex3.g++.4 => log.22May24.duplex3.g++.4} | 115 ++++++++-- ....g++.1 => log.22May24.duplex4.4type.g++.1} | 163 ++++++++++++-- ....g++.4 => log.22May24.duplex4.4type.g++.4} | 163 ++++++++++++-- ....g++.1 => log.22May24.duplex4.8type.g++.1} | 205 ++++++++++++++++-- ....g++.4 => log.22May24.duplex4.8type.g++.4} | 205 ++++++++++++++++-- ...uplex2.g++.1 => log.22May24.duplex2.g++.1} | 116 ++++++++-- ...uplex2.g++.4 => log.22May24.duplex2.g++.4} | 116 ++++++++-- examples/PACKAGES/cgdna/examples/test.sh | 4 +- 19 files changed, 1978 insertions(+), 358 deletions(-) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/{log.19May24.duplex1.g++.1 => log.22May24.duplex1.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/{log.19May24.duplex1.g++.4 => log.22May24.duplex1.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/{log.19May24.duplex1.g++.1 => log.22May24.duplex2.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/{log.19May24.duplex1.g++.4 => log.22May24.duplex2.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/{log.19May24.dsring.g++.1 => log.22May24.dsring.g++.1} (76%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/{log.19May24.dsring.g++.4 => log.22May24.dsring.g++.4} (76%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/{log.19May24.duplex1.g++.1 => log.22May24.duplex1.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/{log.19May24.duplex1.g++.4 => log.22May24.duplex1.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/{log.19May24.duplex2.g++.1 => log.22May24.duplex2.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/{log.19May24.duplex2.g++.4 => log.22May24.duplex2.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/{log.19May24.duplex3.g++.1 => log.22May24.duplex3.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/{log.19May24.duplex3.g++.4 => log.22May24.duplex3.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.4type.g++.1 => log.22May24.duplex4.4type.g++.1} (93%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.4type.g++.4 => log.22May24.duplex4.4type.g++.4} (93%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.8type.g++.1 => log.22May24.duplex4.8type.g++.1} (90%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.8type.g++.4 => log.22May24.duplex4.8type.g++.4} (90%) rename examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/{log.19May24.duplex2.g++.1 => log.22May24.duplex2.g++.1} (95%) rename examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/{log.19May24.duplex2.g++.4 => log.22May24.duplex2.g++.4} (95%) diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 index 2b84f7c3ac..a8cb9b5d68 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,47 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +134,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587949 | etot = -54.4567170072638 Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1139,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes 999000 ekin = 9.43365149698941 | erot = 9.73053828894017 | epot = -73.6209070698904 | etot = -54.4567172839608 1000000 ekin = 9.45092723111945 | erot = 9.62486149925983 | epot = -73.532506015067 | etot = -54.4567172846877 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 -Loop time of 9.76856 on 1 procs for 1000000 steps with 10 atoms +Loop time of 16.8981 on 1 procs for 1000000 steps with 10 atoms -Performance: 150.891 ns/day, 0.159 hours/ns, 102369.234 timesteps/s, 1.024 Matom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 87.228 ns/day, 0.275 hours/ns, 59178.314 timesteps/s, 591.783 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.5788 | 7.5788 | 7.5788 | 0.0 | 77.58 -Bond | 0.42182 | 0.42182 | 0.42182 | 0.0 | 4.32 -Neigh | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.13 -Comm | 0.24821 | 0.24821 | 0.24821 | 0.0 | 2.54 -Output | 0.10868 | 0.10868 | 0.10868 | 0.0 | 1.11 -Modify | 1.1076 | 1.1076 | 1.1076 | 0.0 | 11.34 -Other | | 0.291 | | | 2.98 +Pair | 13.505 | 13.505 | 13.505 | 0.0 | 79.92 +Bond | 0.61276 | 0.61276 | 0.61276 | 0.0 | 3.63 +Neigh | 0.038787 | 0.038787 | 0.038787 | 0.0 | 0.23 +Comm | 0.46975 | 0.46975 | 0.46975 | 0.0 | 2.78 +Output | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.76 +Modify | 1.6798 | 1.6798 | 1.6798 | 0.0 | 9.94 +Other | | 0.4627 | | | 2.74 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1100,6 +1167,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:09 +#write_restart last_config.${number}.* +Total wall time: 0:00:16 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 index b5766accaf..929e921b16 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,47 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +134,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587951 | etot = -54.456717007264 Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1139,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes 999000 ekin = 9.43365149694049 | erot = 9.73053828900897 | epot = -73.620907069925 | etot = -54.4567172839756 1000000 ekin = 9.45092723106241 | erot = 9.62486149933323 | epot = -73.5325060150984 | etot = -54.4567172847028 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 -Loop time of 10.0925 on 4 procs for 1000000 steps with 10 atoms +Loop time of 16.7951 on 4 procs for 1000000 steps with 10 atoms -Performance: 146.047 ns/day, 0.164 hours/ns, 99083.127 timesteps/s, 990.831 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 87.763 ns/day, 0.273 hours/ns, 59541.025 timesteps/s, 595.410 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3362 | 4.003 | 5.7128 | 49.6 | 39.66 -Bond | 0.12031 | 0.17704 | 0.23635 | 10.9 | 1.75 -Neigh | 0.00676 | 0.006813 | 0.006854 | 0.0 | 0.07 -Comm | 2.2652 | 4.2367 | 5.0428 | 55.8 | 41.98 -Output | 0.062416 | 0.073606 | 0.1045 | 6.6 | 0.73 -Modify | 0.36934 | 0.44375 | 0.5325 | 11.1 | 4.40 -Other | | 1.152 | | | 11.41 +Pair | 5.5941 | 6.7707 | 9.5516 | 62.7 | 40.31 +Bond | 0.2092 | 0.2872 | 0.38189 | 13.0 | 1.71 +Neigh | 0.018433 | 0.018502 | 0.018552 | 0.0 | 0.11 +Comm | 3.8835 | 7.1053 | 8.5337 | 70.8 | 42.31 +Output | 0.073525 | 0.077664 | 0.085514 | 1.7 | 0.46 +Modify | 0.58013 | 0.70982 | 0.8931 | 15.7 | 4.23 +Other | | 1.826 | | | 10.87 Nlocal: 2.5 ave 4 max 1 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1100,6 +1167,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:10 +#write_restart last_config.${number}.* +Total wall time: 0:00:16 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 index caee1b298f..8254a5535a 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.010 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,49 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +136,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1141,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes 999000 ekin = 18.7341404690777 | erot = 19.3234540065288 | epot = -128.842851529638 | etot = -90.7852570540318 1000000 ekin = 18.6583620145008 | erot = 16.6848586754118 | epot = -128.346967556883 | etot = -93.0037468669704 1000000 417.29959 -129.94144 1.5944718 -109.68861 0.062656806 39304000 -Loop time of 22.0444 on 1 procs for 1000000 steps with 16 atoms +Loop time of 34.4889 on 1 procs for 1000000 steps with 16 atoms -Performance: 66.864 ns/day, 0.359 hours/ns, 45363.046 timesteps/s, 725.809 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 42.738 ns/day, 0.562 hours/ns, 28994.847 timesteps/s, 463.918 katom-step/s +99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 17.105 | 17.105 | 17.105 | 0.0 | 77.59 -Bond | 0.67238 | 0.67238 | 0.67238 | 0.0 | 3.05 -Neigh | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.07 -Comm | 0.29298 | 0.29298 | 0.29298 | 0.0 | 1.33 -Output | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.57 -Modify | 3.5001 | 3.5001 | 3.5001 | 0.0 | 15.88 -Other | | 0.3318 | | | 1.51 +Pair | 27.385 | 27.385 | 27.385 | 0.0 | 79.40 +Bond | 0.89821 | 0.89821 | 0.89821 | 0.0 | 2.60 +Neigh | 0.043138 | 0.043138 | 0.043138 | 0.0 | 0.13 +Comm | 0.47566 | 0.47566 | 0.47566 | 0.0 | 1.38 +Output | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.61 +Modify | 5.0059 | 5.0059 | 5.0059 | 0.0 | 14.51 +Other | | 0.4721 | | | 1.37 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1100,6 +1169,10 @@ Ave neighs/atom = 6.5625 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:22 +#write_restart last_config.${number}.* +Total wall time: 0:00:34 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 index 206baf6975..2397997895 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.013 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,49 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +136,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 Per MPI rank memory allocation (min/avg/max) = 7.232 | 7.264 | 7.344 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1141,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.232 | 7.264 | 7.344 Mbytes 999000 ekin = 17.0511128282761 | erot = 11.8922913066054 | epot = -130.533301683943 | etot = -101.589897549061 1000000 ekin = 16.4176868113516 | erot = 10.505891115617 | epot = -130.086633390017 | etot = -103.163055463049 1000000 367.18625 -134.96443 4.8777959 -113.66895 -0.029625089 39304000 -Loop time of 17.8373 on 4 procs for 1000000 steps with 16 atoms +Loop time of 26.4037 on 4 procs for 1000000 steps with 16 atoms -Performance: 82.635 ns/day, 0.290 hours/ns, 56062.259 timesteps/s, 896.996 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 55.825 ns/day, 0.430 hours/ns, 37873.477 timesteps/s, 605.976 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.4709 | 7.3456 | 10.788 | 75.7 | 41.18 -Bond | 0.25222 | 0.29369 | 0.34982 | 7.2 | 1.65 -Neigh | 0.009763 | 0.0099055 | 0.010039 | 0.1 | 0.06 -Comm | 3.6693 | 7.3401 | 9.3552 | 81.3 | 41.15 -Output | 0.074481 | 0.079893 | 0.09183 | 2.5 | 0.45 -Modify | 1.0375 | 1.2928 | 1.4979 | 18.1 | 7.25 -Other | | 1.475 | | | 8.27 +Pair | 8.0347 | 10.957 | 16.143 | 93.9 | 41.50 +Bond | 0.3256 | 0.38079 | 0.42679 | 6.8 | 1.44 +Neigh | 0.021142 | 0.021313 | 0.021466 | 0.1 | 0.08 +Comm | 5.5113 | 11.003 | 14.141 | 100.0 | 41.67 +Output | 0.091898 | 0.097995 | 0.11134 | 2.5 | 0.37 +Modify | 1.3872 | 1.6961 | 1.9792 | 21.0 | 6.42 +Other | | 2.247 | | | 8.51 Nlocal: 4 ave 6 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1100,6 +1169,10 @@ Ave neighs/atom = 6.5625 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:17 +#write_restart last_config.${number}.* +Total wall time: 0:00:26 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 similarity index 76% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 index bfc6e85a5a..e605409b1f 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring Reading data file ... orthogonal box = (0 0 0) to (851 851 851) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.012 seconds + +set atom * mass 315.8376 Setting atom values ... 148 settings made for mass + +group all type 1 4 148 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.5.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -178,21 +249,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes 99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 100000 ekin = 138.392477025647 | erot = 134.944608034508 | epot = -1351.10434250636 | etot = -1077.76725744621 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 -Loop time of 54.6153 on 1 procs for 100000 steps with 148 atoms +Loop time of 85.2132 on 1 procs for 100000 steps with 148 atoms -Performance: 2.699 ns/day, 8.893 hours/ns, 1830.989 timesteps/s, 270.986 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 1.730 ns/day, 13.875 hours/ns, 1173.528 timesteps/s, 173.682 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 52.073 | 52.073 | 52.073 | 0.0 | 95.35 -Bond | 0.74079 | 0.74079 | 0.74079 | 0.0 | 1.36 -Neigh | 0.010107 | 0.010107 | 0.010107 | 0.0 | 0.02 -Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.07 -Output | 0.097636 | 0.097636 | 0.097636 | 0.0 | 0.18 -Modify | 1.5841 | 1.5841 | 1.5841 | 0.0 | 2.90 -Other | | 0.06901 | | | 0.13 +Pair | 81.71 | 81.71 | 81.71 | 0.0 | 95.89 +Bond | 1.103 | 1.103 | 1.103 | 0.0 | 1.29 +Neigh | 0.017589 | 0.017589 | 0.017589 | 0.0 | 0.02 +Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 0.07 +Output | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.19 +Modify | 2.0369 | 2.0369 | 2.0369 | 0.0 | 2.39 +Other | | 0.132 | | | 0.15 Nlocal: 148 ave 148 max 148 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -206,6 +277,10 @@ Ave neighs/atom = 28.371622 Ave special neighs/atom = 6 Neighbor list builds = 100 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:54 +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 similarity index 76% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 index fa68fac2c2..4701412063 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring Reading data file ... orthogonal box = (0 0 0) to (851 851 851) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.011 seconds + read_data CPU = 0.015 seconds + +set atom * mass 315.8376 Setting atom values ... 148 settings made for mass + +group all type 1 4 148 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.5.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.668 | 7.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -178,21 +249,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.668 | 7.742 Mbytes 99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 100000 ekin = 138.392477025646 | erot = 134.94460803451 | epot = -1351.10434250636 | etot = -1077.76725744621 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 -Loop time of 20.8885 on 4 procs for 100000 steps with 148 atoms +Loop time of 30.2255 on 4 procs for 100000 steps with 148 atoms -Performance: 7.056 ns/day, 3.401 hours/ns, 4787.333 timesteps/s, 708.525 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 4.877 ns/day, 4.921 hours/ns, 3308.461 timesteps/s, 489.652 katom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.553 | 15.593 | 18.744 | 74.9 | 74.65 -Bond | 0.22099 | 0.22585 | 0.22864 | 0.6 | 1.08 -Neigh | 0.004397 | 0.0044708 | 0.004533 | 0.1 | 0.02 -Comm | 1.2201 | 4.3856 | 8.4421 | 141.8 | 21.00 -Output | 0.035571 | 0.037478 | 0.038787 | 0.7 | 0.18 -Modify | 0.45808 | 0.46752 | 0.47581 | 1.0 | 2.24 -Other | | 0.1748 | | | 0.84 +Pair | 16.766 | 22.691 | 26.962 | 89.3 | 75.07 +Bond | 0.28821 | 0.30757 | 0.32075 | 2.3 | 1.02 +Neigh | 0.008451 | 0.008527 | 0.008607 | 0.1 | 0.03 +Comm | 2.0101 | 6.3007 | 12.277 | 170.6 | 20.85 +Output | 0.051655 | 0.054646 | 0.056776 | 0.9 | 0.18 +Modify | 0.53953 | 0.56983 | 0.63795 | 5.3 | 1.89 +Other | | 0.2934 | | | 0.97 Nlocal: 37 ave 38 max 36 min Histogram: 1 0 0 0 0 2 0 0 0 1 @@ -206,6 +277,10 @@ Ave neighs/atom = 28.371622 Ave special neighs/atom = 6 Neighbor list builds = 100 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:20 +#write_restart last_config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 index a01079b1ec..031081bbc4 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463642 | etot = -49.9334369948331 Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes 999000 ekin = 9.41957302295624 | erot = 13.2537863500049 | epot = -72.6067960815235 | etot = -49.9334367085624 1000000 ekin = 9.30950418584537 | erot = 13.3558388696135 | epot = -72.5987797643175 | etot = -49.9334367088586 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 -Loop time of 12.9786 on 1 procs for 1000000 steps with 10 atoms +Loop time of 19.3079 on 1 procs for 1000000 steps with 10 atoms -Performance: 113.570 ns/day, 0.211 hours/ns, 77050.020 timesteps/s, 770.500 katom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 76.341 ns/day, 0.314 hours/ns, 51792.277 timesteps/s, 517.923 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.471 | 10.471 | 10.471 | 0.0 | 80.68 -Bond | 0.50292 | 0.50292 | 0.50292 | 0.0 | 3.88 -Neigh | 0.005498 | 0.005498 | 0.005498 | 0.0 | 0.04 -Comm | 0.29263 | 0.29263 | 0.29263 | 0.0 | 2.25 -Output | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.78 -Modify | 1.2697 | 1.2697 | 1.2697 | 0.0 | 9.78 -Other | | 0.3353 | | | 2.58 +Pair | 15.904 | 15.904 | 15.904 | 0.0 | 82.37 +Bond | 0.68326 | 0.68326 | 0.68326 | 0.0 | 3.54 +Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 0.06 +Comm | 0.45393 | 0.45393 | 0.45393 | 0.0 | 2.35 +Output | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.65 +Modify | 1.6705 | 1.6705 | 1.6705 | 0.0 | 8.65 +Other | | 0.459 | | | 2.38 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:12 +#write_restart last_config.${number}.* +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 index f9e95ed27a..36678a7103 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463646 | etot = -49.9334369948335 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes 999000 ekin = 9.4195730226422 | erot = 13.2537863498268 | epot = -72.6067960810353 | etot = -49.9334367085663 1000000 ekin = 9.30950418557169 | erot = 13.3558388695471 | epot = -72.5987797639821 | etot = -49.9334367088633 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 -Loop time of 12.3789 on 4 procs for 1000000 steps with 10 atoms +Loop time of 17.7764 on 4 procs for 1000000 steps with 10 atoms -Performance: 119.072 ns/day, 0.202 hours/ns, 80782.753 timesteps/s, 807.828 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 82.918 ns/day, 0.289 hours/ns, 56254.421 timesteps/s, 562.544 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.1126 | 5.281 | 7.0829 | 48.1 | 42.66 -Bond | 0.14793 | 0.22282 | 0.2978 | 11.7 | 1.80 -Neigh | 0.00393 | 0.0039655 | 0.004021 | 0.1 | 0.03 -Comm | 2.762 | 4.8726 | 6.048 | 56.9 | 39.36 -Output | 0.063777 | 0.070646 | 0.088161 | 3.8 | 0.57 -Modify | 0.44561 | 0.5346 | 0.64233 | 11.9 | 4.32 -Other | | 1.393 | | | 11.26 +Pair | 6.0475 | 7.6302 | 10.252 | 57.4 | 42.92 +Bond | 0.22588 | 0.32246 | 0.42602 | 12.9 | 1.81 +Neigh | 0.007601 | 0.007642 | 0.007702 | 0.0 | 0.04 +Comm | 3.9938 | 7.0574 | 8.7017 | 68.2 | 39.70 +Output | 0.07165 | 0.07691 | 0.088092 | 2.4 | 0.43 +Modify | 0.60223 | 0.70805 | 0.84637 | 11.9 | 3.98 +Other | | 1.974 | | | 11.10 Nlocal: 2.5 ave 3 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:12 +#write_restart last_config.${number}.* +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 index c070e4eaca..a0e4dabd93 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,52 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +145,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514141 Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1151,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes 999000 ekin = 17.3864595030106 | erot = 19.031153747846 | epot = -122.410040365131 | etot = -85.9924271142742 1000000 ekin = 17.4266501863313 | erot = 15.93443523795 | epot = -121.571786609929 | etot = -88.2107011856477 1000000 389.752 -124.64554 3.0737557 -104.14514 0.13705163 39304000 -Loop time of 26.5237 on 1 procs for 1000000 steps with 16 atoms +Loop time of 40.2662 on 1 procs for 1000000 steps with 16 atoms -Performance: 55.572 ns/day, 0.432 hours/ns, 37702.162 timesteps/s, 603.235 katom-step/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 36.606 ns/day, 0.656 hours/ns, 24834.718 timesteps/s, 397.355 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.515 | 21.515 | 21.515 | 0.0 | 81.12 -Bond | 0.75114 | 0.75114 | 0.75114 | 0.0 | 2.83 -Neigh | 0.007053 | 0.007053 | 0.007053 | 0.0 | 0.03 -Comm | 0.28128 | 0.28128 | 0.28128 | 0.0 | 1.06 -Output | 0.13963 | 0.13963 | 0.13963 | 0.0 | 0.53 -Modify | 3.4968 | 3.4968 | 3.4968 | 0.0 | 13.18 -Other | | 0.3331 | | | 1.26 +Pair | 33.133 | 33.133 | 33.133 | 0.0 | 82.29 +Bond | 1.0208 | 1.0208 | 1.0208 | 0.0 | 2.54 +Neigh | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.04 +Comm | 0.45341 | 0.45341 | 0.45341 | 0.0 | 1.13 +Output | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.49 +Modify | 4.9747 | 4.9747 | 4.9747 | 0.0 | 12.35 +Other | | 0.4711 | | | 1.17 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1179,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:26 +#write_restart last_config.${number}.* +Total wall time: 0:00:40 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 index cd89d65300..3233f455ba 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,52 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +145,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514142 Per MPI rank memory allocation (min/avg/max) = 7.569 | 7.598 | 7.682 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1151,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.569 | 7.598 | 7.682 Mbytes 999000 ekin = 16.492584210326 | erot = 13.0108008173606 | epot = -129.709400513234 | etot = -100.206015485547 1000000 ekin = 17.097105825142 | erot = 12.6179942372262 | epot = -129.692482442335 | etot = -99.977382379967 1000000 382.38165 -132.06191 2.3694293 -112.59538 0.043662828 39304000 -Loop time of 18.875 on 4 procs for 1000000 steps with 16 atoms +Loop time of 27.2476 on 4 procs for 1000000 steps with 16 atoms -Performance: 78.092 ns/day, 0.307 hours/ns, 52980.236 timesteps/s, 847.684 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 54.096 ns/day, 0.444 hours/ns, 36700.437 timesteps/s, 587.207 katom-step/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.6389 | 9.0272 | 11.733 | 63.0 | 47.83 -Bond | 0.25991 | 0.31216 | 0.34826 | 6.1 | 1.65 -Neigh | 0.005375 | 0.0054547 | 0.005558 | 0.1 | 0.03 -Comm | 3.8623 | 6.7331 | 8.8907 | 72.9 | 35.67 -Output | 0.066898 | 0.071666 | 0.082232 | 2.3 | 0.38 -Modify | 1.173 | 1.3132 | 1.4562 | 9.6 | 6.96 -Other | | 1.412 | | | 7.48 +Pair | 9.5219 | 13.077 | 17.034 | 78.2 | 47.99 +Bond | 0.38282 | 0.43293 | 0.48144 | 5.8 | 1.59 +Neigh | 0.00956 | 0.0096418 | 0.009729 | 0.1 | 0.04 +Comm | 5.6548 | 9.754 | 12.913 | 88.2 | 35.80 +Output | 0.086221 | 0.091692 | 0.10328 | 2.2 | 0.34 +Modify | 1.4663 | 1.6512 | 1.8474 | 13.1 | 6.06 +Other | | 2.231 | | | 8.19 Nlocal: 4 ave 5 max 3 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1179,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:18 +#write_restart last_config.${number}.* +Total wall time: 0:00:27 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 index d78834f085..9db73c4b2d 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 100.0278 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes 999000 ekin = 7.06575293322294 | erot = 13.1250004085097 | epot = -68.6874256472216 | etot = -48.496672305489 1000000 ekin = 6.56133020088365 | erot = 13.4950386916226 | epot = -68.5530411962168 | etot = -48.4966723037105 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 -Loop time of 11.1904 on 1 procs for 1000000 steps with 10 atoms +Loop time of 18.8316 on 1 procs for 1000000 steps with 10 atoms -Performance: 131.719 ns/day, 0.182 hours/ns, 89362.622 timesteps/s, 893.626 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 78.272 ns/day, 0.307 hours/ns, 53102.168 timesteps/s, 531.022 katom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.9766 | 8.9766 | 8.9766 | 0.0 | 80.22 -Bond | 0.44821 | 0.44821 | 0.44821 | 0.0 | 4.01 -Neigh | 0.004031 | 0.004031 | 0.004031 | 0.0 | 0.04 -Comm | 0.24442 | 0.24442 | 0.24442 | 0.0 | 2.18 -Output | 0.11136 | 0.11136 | 0.11136 | 0.0 | 1.00 -Modify | 1.1158 | 1.1158 | 1.1158 | 0.0 | 9.97 -Other | | 0.29 | | | 2.59 +Pair | 15.43 | 15.43 | 15.43 | 0.0 | 81.93 +Bond | 0.69466 | 0.69466 | 0.69466 | 0.0 | 3.69 +Neigh | 0.011044 | 0.011044 | 0.011044 | 0.0 | 0.06 +Comm | 0.4431 | 0.4431 | 0.4431 | 0.0 | 2.35 +Output | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.67 +Modify | 1.6795 | 1.6795 | 1.6795 | 0.0 | 8.92 +Other | | 0.4478 | | | 2.38 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:11 +#write_restart last_config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 index a2ae24af6b..669a86a110 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +set atom * mass 100.0278 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes 999000 ekin = 7.06575290471557 | erot = 13.1250004270275 | epot = -68.6874256372488 | etot = -48.4966723055057 1000000 ekin = 6.56133017801672 | erot = 13.4950387121477 | epot = -68.5530411938935 | etot = -48.4966723037291 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 -Loop time of 11.4095 on 4 procs for 1000000 steps with 10 atoms +Loop time of 18.2788 on 4 procs for 1000000 steps with 10 atoms -Performance: 129.189 ns/day, 0.186 hours/ns, 87646.083 timesteps/s, 876.461 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 80.639 ns/day, 0.298 hours/ns, 54708.327 timesteps/s, 547.083 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.9984 | 4.6915 | 6.6489 | 59.9 | 41.12 -Bond | 0.15743 | 0.20489 | 0.24566 | 8.9 | 1.80 -Neigh | 0.003395 | 0.0034335 | 0.003477 | 0.1 | 0.03 -Comm | 2.5981 | 4.8289 | 6.5413 | 64.5 | 42.32 -Output | 0.054733 | 0.058039 | 0.065343 | 1.8 | 0.51 -Modify | 0.4272 | 0.49029 | 0.54447 | 6.4 | 4.30 -Other | | 1.132 | | | 9.93 +Pair | 4.7489 | 7.413 | 10.648 | 77.4 | 40.56 +Bond | 0.2292 | 0.30345 | 0.37909 | 12.0 | 1.66 +Neigh | 0.00759 | 0.0076525 | 0.007698 | 0.0 | 0.04 +Comm | 4.13 | 7.779 | 10.46 | 82.1 | 42.56 +Output | 0.072271 | 0.076746 | 0.085815 | 1.9 | 0.42 +Modify | 0.63917 | 0.69264 | 0.75378 | 6.3 | 3.79 +Other | | 2.006 | | | 10.98 Nlocal: 2.5 ave 3 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:11 +#write_restart last_config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 similarity index 93% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 index c468ee24ff..f454f2d2bf 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,95 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +191,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1197,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes 999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 -Loop time of 49.9988 on 1 procs for 1000000 steps with 26 atoms +Loop time of 85.9592 on 1 procs for 1000000 steps with 26 atoms -Performance: 29.480 ns/day, 0.814 hours/ns, 20000.476 timesteps/s, 520.012 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 17.147 ns/day, 1.400 hours/ns, 11633.421 timesteps/s, 302.469 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 42.93 | 42.93 | 42.93 | 0.0 | 85.86 -Bond | 1.1736 | 1.1736 | 1.1736 | 0.0 | 2.35 -Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 0.02 -Comm | 0.2842 | 0.2842 | 0.2842 | 0.0 | 0.57 -Output | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.45 -Modify | 5.1366 | 5.1366 | 5.1366 | 0.0 | 10.27 -Other | | 0.2401 | | | 0.48 +Pair | 75.127 | 75.127 | 75.127 | 0.0 | 87.40 +Bond | 1.8597 | 1.8597 | 1.8597 | 0.0 | 2.16 +Neigh | 0.023421 | 0.023421 | 0.023421 | 0.0 | 0.03 +Comm | 0.47775 | 0.47775 | 0.47775 | 0.0 | 0.56 +Output | 0.31455 | 0.31455 | 0.31455 | 0.0 | 0.37 +Modify | 7.8261 | 7.8261 | 7.8261 | 0.0 | 9.10 +Other | | 0.3311 | | | 0.39 Nlocal: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1225,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.4.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:50 +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 similarity index 93% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 index 17269a0e91..4c158da526 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,95 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +191,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1197,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes 999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 -Loop time of 33.2292 on 4 procs for 1000000 steps with 26 atoms +Loop time of 52.1772 on 4 procs for 1000000 steps with 26 atoms -Performance: 44.358 ns/day, 0.541 hours/ns, 30094.016 timesteps/s, 782.444 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 28.250 ns/day, 0.850 hours/ns, 19165.450 timesteps/s, 498.302 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.626 | 15.644 | 25.979 | 154.5 | 47.08 -Bond | 0.33928 | 0.43429 | 0.52964 | 14.4 | 1.31 -Neigh | 0.007773 | 0.0079158 | 0.008061 | 0.1 | 0.02 -Comm | 4.0659 | 14.948 | 19.566 | 164.9 | 44.99 -Output | 0.089356 | 0.10217 | 0.10917 | 2.4 | 0.31 -Modify | 1.2889 | 1.7411 | 2.1956 | 31.1 | 5.24 -Other | | 0.3515 | | | 1.06 +Pair | 16.653 | 24.637 | 41.068 | 196.4 | 47.22 +Bond | 0.48356 | 0.63927 | 0.80015 | 17.6 | 1.23 +Neigh | 0.014011 | 0.014287 | 0.01458 | 0.2 | 0.03 +Comm | 6.7344 | 23.772 | 31.096 | 205.7 | 45.56 +Output | 0.12082 | 0.13899 | 0.14687 | 2.8 | 0.27 +Modify | 1.8628 | 2.4412 | 3.0041 | 33.6 | 4.68 +Other | | 0.5347 | | | 1.02 Nlocal: 6.5 ave 10 max 3 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1225,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.4.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:33 +#write_restart last_config.${number}.* +Total wall time: 0:00:52 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 similarity index 90% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 index 29d38ba865..f812593d4d 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,137 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +233,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1239,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes 999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 -Loop time of 51.9408 on 1 procs for 1000000 steps with 26 atoms +Loop time of 85.8602 on 1 procs for 1000000 steps with 26 atoms -Performance: 28.378 ns/day, 0.846 hours/ns, 19252.681 timesteps/s, 500.570 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 17.167 ns/day, 1.398 hours/ns, 11646.839 timesteps/s, 302.818 katom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 44.649 | 44.649 | 44.649 | 0.0 | 85.96 -Bond | 1.2217 | 1.2217 | 1.2217 | 0.0 | 2.35 -Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 0.02 -Comm | 0.31411 | 0.31411 | 0.31411 | 0.0 | 0.60 -Output | 0.2259 | 0.2259 | 0.2259 | 0.0 | 0.43 -Modify | 5.2451 | 5.2451 | 5.2451 | 0.0 | 10.10 -Other | | 0.2734 | | | 0.53 +Pair | 75.033 | 75.033 | 75.033 | 0.0 | 87.39 +Bond | 1.7719 | 1.7719 | 1.7719 | 0.0 | 2.06 +Neigh | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.03 +Comm | 0.51625 | 0.51625 | 0.51625 | 0.0 | 0.60 +Output | 0.31488 | 0.31488 | 0.31488 | 0.0 | 0.37 +Modify | 7.8149 | 7.8149 | 7.8149 | 0.0 | 9.10 +Other | | 0.3861 | | | 0.45 Nlocal: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1267,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.8.* nocoeff System init for write_data ... Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:51 +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 similarity index 90% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 index 14e1c35e27..184462d373 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,137 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +233,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1239,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes 999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 -Loop time of 34.5573 on 4 procs for 1000000 steps with 26 atoms +Loop time of 53.157 on 4 procs for 1000000 steps with 26 atoms -Performance: 42.653 ns/day, 0.563 hours/ns, 28937.471 timesteps/s, 752.374 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 27.729 ns/day, 0.866 hours/ns, 18812.191 timesteps/s, 489.117 katom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.103 | 15.989 | 27.026 | 161.4 | 46.27 -Bond | 0.3534 | 0.44646 | 0.54636 | 13.5 | 1.29 -Neigh | 0.007879 | 0.0080685 | 0.008218 | 0.1 | 0.02 -Comm | 4.2767 | 15.803 | 20.415 | 168.6 | 45.73 -Output | 0.084582 | 0.13406 | 0.15369 | 7.8 | 0.39 -Modify | 1.354 | 1.7988 | 2.2537 | 32.6 | 5.21 -Other | | 0.378 | | | 1.09 +Pair | 17.443 | 25.085 | 41.565 | 193.9 | 47.19 +Bond | 0.47799 | 0.65467 | 0.81319 | 18.1 | 1.23 +Neigh | 0.014771 | 0.014974 | 0.015145 | 0.1 | 0.03 +Comm | 7.0561 | 24.213 | 31.359 | 204.1 | 45.55 +Output | 0.12434 | 0.14455 | 0.15308 | 3.1 | 0.27 +Modify | 1.8662 | 2.4548 | 3.0502 | 36.3 | 4.62 +Other | | 0.5899 | | | 1.11 Nlocal: 6.5 ave 10 max 3 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1267,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.8.* nocoeff System init for write_data ... Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:34 +#write_restart last_config.${number}.* +Total wall time: 0:00:53 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 similarity index 95% rename from examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 index 4b03446769..1368ee307a 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 11.92337812042065 2.1295 6.482800913 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,51 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 300 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +144,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 36.640032409886274 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1150,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes 999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 -Loop time of 19.2077 on 1 procs for 1000000 steps with 16 atoms +Loop time of 31.1467 on 1 procs for 1000000 steps with 16 atoms -Performance: 76.739 ns/day, 0.313 hours/ns, 52062.405 timesteps/s, 832.998 katom-step/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 47.324 ns/day, 0.507 hours/ns, 32106.084 timesteps/s, 513.697 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 16.095 | 16.095 | 16.095 | 0.0 | 83.79 -Bond | 0.6748 | 0.6748 | 0.6748 | 0.0 | 3.51 -Neigh | 0.007855 | 0.007855 | 0.007855 | 0.0 | 0.04 -Comm | 0.27635 | 0.27635 | 0.27635 | 0.0 | 1.44 -Output | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.79 -Modify | 1.7313 | 1.7313 | 1.7313 | 0.0 | 9.01 -Other | | 0.2709 | | | 1.41 +Pair | 26.515 | 26.515 | 26.515 | 0.0 | 85.13 +Bond | 1.0244 | 1.0244 | 1.0244 | 0.0 | 3.29 +Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.06 +Comm | 0.45429 | 0.45429 | 0.45429 | 0.0 | 1.46 +Output | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.71 +Modify | 2.4659 | 2.4659 | 2.4659 | 0.0 | 7.92 +Other | | 0.4469 | | | 1.43 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1178,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:19 +#write_restart last_config.${number}.* +Total wall time: 0:00:31 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 similarity index 95% rename from examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 index 794ac22a91..81f7f1cafc 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 11.92337812042065 2.1295 6.482800913 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,51 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 300 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +144,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 36.640032409886274 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1150,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes 999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 -Loop time of 14.7322 on 4 procs for 1000000 steps with 16 atoms +Loop time of 24.0071 on 4 procs for 1000000 steps with 16 atoms -Performance: 100.052 ns/day, 0.240 hours/ns, 67878.359 timesteps/s, 1.086 Matom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 61.398 ns/day, 0.391 hours/ns, 41654.420 timesteps/s, 666.471 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.9563 | 7.0753 | 8.4914 | 52.5 | 48.03 -Bond | 0.16693 | 0.26884 | 0.34644 | 12.5 | 1.82 -Neigh | 0.004684 | 0.00475 | 0.004817 | 0.1 | 0.03 -Comm | 3.9378 | 5.5096 | 7.8538 | 63.4 | 37.40 -Output | 0.065585 | 0.069947 | 0.079293 | 2.1 | 0.47 -Modify | 0.59102 | 0.65384 | 0.71706 | 6.6 | 4.44 -Other | | 1.15 | | | 7.81 +Pair | 8.0729 | 11.462 | 13.699 | 68.6 | 47.74 +Bond | 0.30957 | 0.43359 | 0.52757 | 12.0 | 1.81 +Neigh | 0.011335 | 0.011428 | 0.011526 | 0.1 | 0.05 +Comm | 6.994 | 9.2216 | 12.853 | 77.8 | 38.41 +Output | 0.090149 | 0.096079 | 0.10876 | 2.4 | 0.40 +Modify | 0.843 | 0.94516 | 1.0713 | 9.1 | 3.94 +Other | | 1.838 | | | 7.65 Nlocal: 4 ave 4 max 4 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1178,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:14 +#write_restart last_config.${number}.* +Total wall time: 0:00:24 diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 2d03dd522b..11b02ac693 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -1,11 +1,11 @@ #! /bin/bash -DATE='15May24' +DATE='22May24' TOL=1e-8 LMPDIR=/Users/ohenrich/Work/code/lammps SRCDIR=$LMPDIR/src -EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples +EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples/lj_units if [ $# -eq 1 ] && [ $1 = run ]; then echo '# Compiling executable in' $SRCDIR | tee -a $EXDIR/test.log From ad81558fe05eb9885de680c546c31cf2c641f371 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 22 May 2024 16:00:58 +0100 Subject: [PATCH 146/332] Included values in real units --- doc/src/pair_oxdna.rst | 8 ++++---- doc/src/pair_oxdna2.rst | 10 +++++----- doc/src/pair_oxrna2.rst | 10 +++++----- 3 files changed, 14 insertions(+), 14 deletions(-) diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index 2781cffab8..4a0ef0d168 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -37,12 +37,12 @@ Syntax *oxdna/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3448 (temperature-independent coefficient in stacking strength) - kappa = 2.6568 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.3448 (LJ units) or 8.01727944817084 (real units), temperature-independent coefficient in stacking strength + kappa = 2.6568 (LJ units) or 0.005279604 (real units), coefficient of linear temperature dependence in stacking strength *oxdna/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) + eps = 1.077 (LJ units) or 6.42073911784652 (real units), average hydrogen bonding strength between A-T and C-G Watson-Crick base pairs, 0 between all other pairs Examples """""""" diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index d1d9d741e2..38778edc09 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -41,14 +41,14 @@ Syntax *oxdna2/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3523 (temperature-independent coefficient in stacking strength) - kappa = 2.6717 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.3523 (LJ units) or 8.06199211612242 (real units), temperature-independent coefficient in stacking strength + kappa = 2.6717 (LJ units) or 0.005309213 (real units), coefficient of linear temperature dependence in stacking strength *oxdna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) + eps = 1.0678 (LJ units) or 6.36589157849259 (real units), average hydrogen bonding strength between A-T and C-G Watson-Crick base pairs, 0 between all other pairs *oxdna2/dh* args = T rhos qeff - T = temperature (oxDNA units, 0.1 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) rhos = salt concentration (mole per litre) qeff = 0.815 (effective charge in elementary charges) diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 1726e3cbff..0ea55c889e 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -41,14 +41,14 @@ Syntax *oxrna2/stk* args = seq T xi kappa 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.40206 (temperature-independent coefficient in stacking strength) - kappa = 2.77 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.40206 (LJ units) or 8.35864576375849 (real units), temperature-independent coefficient in stacking strength + kappa = 2.77 (LJ units) or 0.005504556 (real units), coefficient of linear temperature dependence in stacking strength *oxrna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 0.870439 (between base pairs A-T, C-G and G-T) or 0 (all other pairs) + eps = 0.870439 (LJ units) or 5.18928666388042 (real units), average hydrogen bonding strength between A-U and C-G Watson-Crick and G-U wobble base pairs, 0 between all other pairs *oxrna2/dh* args = T rhos qeff - T = temperature (oxDNA units, 0.1 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) rhos = salt concentration (mole per litre) qeff = 1.02455 (effective charge in elementary charges) From 86abf4f68056320082d6b8e77b9e83f445bed63b Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 22 May 2024 21:25:31 -0400 Subject: [PATCH 147/332] Fix input file bug and update examples --- doc/src/compute_pod_atom.rst | 19 +- doc/src/fitpod_command.rst | 16 +- doc/src/pair_pod.rst | 39 +- examples/PACKAGES/pod/InP/InP_centroids.pod | 9 - .../PACKAGES/pod/InP/InP_coefficients.pod | 610 +-- .../pod/InP/InP_projection_matrix.pod | 605 --- .../pod/InP/InP_training_analysis.pod | 3788 ++++++++--------- .../PACKAGES/pod/InP/InP_training_errors.pod | 8 +- examples/PACKAGES/pod/InP/README.md | 4 +- .../pod/InP/{InP_fit.pod => in.fitpod} | 0 .../pod/InP/{InP_mdrun.pod => in.pod} | 2 +- .../PACKAGES/pod/InP/log.22May24.fitpod.g++.1 | 163 + .../PACKAGES/pod/InP/log.22May24.fitpod.g++.4 | 163 + .../PACKAGES/pod/InP/log.22May24.pod.g++.1 | 155 + .../PACKAGES/pod/InP/log.22May24.pod.g++.4 | 155 + examples/PACKAGES/pod/Ta/README.md | 4 +- examples/PACKAGES/pod/Ta/Ta_centroids.pod | 5 - examples/PACKAGES/pod/Ta/Ta_coeff.pod | 114 +- examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 114 +- .../PACKAGES/pod/Ta/Ta_projection_matrix.pod | 123 - .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 ++-- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 4 +- examples/PACKAGES/pod/Ta/dump_dd | 25 - examples/PACKAGES/pod/Ta/dump_ld | 25 - .../PACKAGES/pod/Ta/{Ta_fit.pod => in.fitpod} | 0 examples/PACKAGES/pod/Ta/in.pod | 45 + .../pod/Ta/{Ta_compute.pod => in.pod.compute} | 18 +- .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 | 119 + .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 | 119 + .../pod/Ta/log.22May24.pod.compute.g++.1 | 293 ++ .../PACKAGES/pod/Ta/log.22May24.pod.g++.1 | 154 + .../PACKAGES/pod/Ta/log.22May24.pod.g++.4 | 154 + examples/PACKAGES/pod/Ta/pod.gdd.dat | 53 - examples/PACKAGES/pod/Ta/pod.ldd.dat | 53 - examples/PACKAGES/pod/Ta/sample_ld.txt | 2 - examples/PACKAGES/pod/test/Ta_coeff.pod | 63 + .../PACKAGES/pod/test/Ta_coefficients.pod | 63 + .../PACKAGES/pod/{Ta => test}/Ta_mdrun.pod | 2 +- examples/PACKAGES/pod/test/Ta_param.pod | 46 + examples/PACKAGES/pod/test/data.manybody | 164 + examples/PACKAGES/pod/test/in.test | 39 + potentials/Ta_coeff.pod | 114 +- src/KOKKOS/pair_pod_kokkos.cpp | 2 +- src/ML-POD/compute_pod_atom.cpp | 13 +- src/ML-POD/compute_pod_global.cpp | 10 +- src/ML-POD/compute_pod_local.cpp | 10 +- src/ML-POD/compute_podd_atom.cpp | 10 +- src/ML-POD/eapod.cpp | 196 +- src/ML-POD/eapod.h | 3 +- src/ML-POD/fitpod_command.cpp | 66 +- src/ML-POD/pair_pod.cpp | 13 +- 51 files changed, 4903 insertions(+), 3797 deletions(-) delete mode 100644 examples/PACKAGES/pod/InP/InP_centroids.pod delete mode 100644 examples/PACKAGES/pod/InP/InP_projection_matrix.pod rename examples/PACKAGES/pod/InP/{InP_fit.pod => in.fitpod} (100%) rename examples/PACKAGES/pod/InP/{InP_mdrun.pod => in.pod} (88%) create mode 100644 examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 create mode 100644 examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 create mode 100644 examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 create mode 100644 examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta/Ta_centroids.pod delete mode 100644 examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod delete mode 100644 examples/PACKAGES/pod/Ta/dump_dd delete mode 100644 examples/PACKAGES/pod/Ta/dump_ld rename examples/PACKAGES/pod/Ta/{Ta_fit.pod => in.fitpod} (100%) create mode 100644 examples/PACKAGES/pod/Ta/in.pod rename examples/PACKAGES/pod/Ta/{Ta_compute.pod => in.pod.compute} (54%) create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 delete mode 100644 examples/PACKAGES/pod/Ta/pod.gdd.dat delete mode 100644 examples/PACKAGES/pod/Ta/pod.ldd.dat delete mode 100644 examples/PACKAGES/pod/Ta/sample_ld.txt create mode 100644 examples/PACKAGES/pod/test/Ta_coeff.pod create mode 100644 examples/PACKAGES/pod/test/Ta_coefficients.pod rename examples/PACKAGES/pod/{Ta => test}/Ta_mdrun.pod (88%) create mode 100644 examples/PACKAGES/pod/test/Ta_param.pod create mode 100644 examples/PACKAGES/pod/test/data.manybody create mode 100644 examples/PACKAGES/pod/test/in.test diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index 25570f194b..659e4733f3 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -20,16 +20,15 @@ Syntax .. code-block:: LAMMPS - compute ID group-ID pod/atom param.pod projection_matrix.pod centroids.pod - compute ID group-ID podd/atom param.pod projection_matrix.pod centroids.pod - compute ID group-ID pod/ldd param.pod projection_matrix.pod centroids.pod - compute ID group-ID pod/gdd param.pod projection_matrix.pod centroids.pod + compute ID group-ID pod/atom param.pod coefficients.pod + compute ID group-ID podd/atom param.pod coefficients.pod + compute ID group-ID pod/ldd param.pod coefficients.pod + compute ID group-ID pod/gdd param.pod coefficients.pod * ID, group-ID are documented in :doc:`compute ` command * pod/atom = style name of this compute command * param.pod = the parameter file specifies parameters of the POD descriptors -* projection_matrix.pod = the projection matrix file -* centroids.pod = the centroid file +* coefficients.pod = the coefficient file specifies coefficients of the POD potential Examples """""""" @@ -40,10 +39,10 @@ Examples compute dd all podd/atom Ta_param.pod compute ldd all pod/ldd Ta_param.pod compute gdd all podd/gdd Ta_param.pod - compute d all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod - compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod - compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod - compute gdd all podd/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod + compute d all pod/atom Ta_param.pod Ta_coefficients.pod + compute dd all podd/atom Ta_param.pod Ta_coefficients.pod + compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod + compute gdd all podd/gdd Ta_param.pod Ta_coefficients.pod Description """"""""""" diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index b2656743fb..8dd0db5c9e 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -8,14 +8,12 @@ Syntax .. code-block:: LAMMPS - fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod + fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod * fitpod = style name of this command * Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs) * Ta_data.pod = an input file that specifies DFT data used to fit a POD potential * Ta_coefficients.pod (optional) = an input file that specifies trainable coefficients of a POD potential -* Ta_projection_matrix.pod (optional) = an input file that specifies a projection matrix for dimensionlity reduction via principal component analysis -* Ta_centroids.pod (optional) = an input file that specifies centroids of clusters computed using k-means algorithm Examples """""""" @@ -24,7 +22,6 @@ Examples fitpod Ta_param.pod Ta_data.pod fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod - fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Description """"""""""" @@ -220,13 +217,9 @@ successful training, a number of output files are produced, if enabled: * ``_test_errors.pod`` reports errors for the test data set * ``_test_analysis.pod`` reports detailed errors for all test configurations * ``_coefficients.pod`` contains the coefficients of the POD potential -* ``_projection_matrix.pod`` contains the projection matrix from the principal component analysis -* ``_centroids.pod`` contains the centroids of the atom clusters After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` are the two files needed to use the POD potential in LAMMPS. -If the number of environment clusters is greater than 1, then -``_projection_matrix.pod`` and ``_centroids.pod`` are also needed. See :doc:`pair_style pod ` for using the POD potential. Examples about training and using POD potentials are found in the directory lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. @@ -337,13 +330,6 @@ for example, fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod -However, if the number of clusters is greater than 1, then both the projection matrix and the centroids -must also be provided - -.. code-block:: LAMMPS - - fitpod Ta_param.pod Ta_data.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod - Restrictions """""""""""" diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index a853347fd9..276faa73f6 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -18,7 +18,7 @@ Examples .. code-block:: LAMMPS pair_style pod - pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta + pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta Description """"""""""" @@ -44,41 +44,20 @@ POD potential. The top of the coefficient file can contain any number of blank and comment lines (start with #), but follows a strict format after that. The first non-blank non-comment line must contain: -* POD_coefficients: *ncoeff* +* model_coefficients: *ncoeff* *nproj* *ncentroid* -This is followed by *ncoeff* coefficients, one per line. The coefficient +This is followed by *ncoeff* coefficients, *nproj* projection matrix entries, +and *ncentroid* centroid coordinates, one per line. The coefficient file is generated after training the POD potential using :doc:`fitpod `. -The projection matrix file (``Ta_projection_matrix.pod``) contains a matrix of the -principal component analysis. This matrix is used to project the per-atom descriptors -onto a low-dimensional descriptor space. The top of the projection matrix file can -contain any number of blank and comment lines (start with #), but follows a strict format -after that. The first non-blank non-comment line must contain: - -* projection_matrix: *nentry* - -This is followed by *nentry* entries, one per line. The projection matrix -file is generated by using :doc:`fitpod ` when the number of environment clusters is greater than 1. - -The centroid matrix file (``Ta_centroids.pod``) contains centroids of the atom clusters -computed by applying the k-means algorithm to the low-dimensional descriptor space. -The top of the centroid file can contain any number of blank and comment lines (start with #), -but follows a strict format after that. The first non-blank non-comment line must contain: - -* centroids: *nentry* - -This is followed by *nentry* entries, one per line. The centroid -file is generated by using :doc:`fitpod -` when the number of environment clusters is greater than 1. - As an example, if a LAMMPS indium phosphide simulation has 4 atoms types, with the first two being indium and the third and fourth being phophorous, the pair_coeff command would look like this: .. code-block:: LAMMPS - pair_coeff * * pod InP_param.pod InP_coefficients.pod "" "" In In P P + pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P The first 2 arguments must be \* \* so as to span all LAMMPS atom types. The two filenames are for the parameter and coefficient files, respectively. @@ -86,14 +65,6 @@ The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types 3 and 4 to the POD 'P' element. -If the number of environment clusters is greater than 1, then both the projection matrix and the centroids -must also be provided - -.. code-block:: LAMMPS - - pair_coeff * * pod InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In In P P - - If a POD mapping value is specified as NULL, the mapping is not performed. This can be used when a *pod* potential is used as part of the *hybrid* pair style. The NULL values are placeholders for atom diff --git a/examples/PACKAGES/pod/InP/InP_centroids.pod b/examples/PACKAGES/pod/InP/InP_centroids.pod deleted file mode 100644 index a9c78411f0..0000000000 --- a/examples/PACKAGES/pod/InP/InP_centroids.pod +++ /dev/null @@ -1,9 +0,0 @@ -centroids: 8 --23.434570721059636 -0.158270519167870 --41.863652345708438 --1.266628798618644 --13.129952230200592 -1.306603727667970 --24.529602202015035 --0.220133155905198 diff --git a/examples/PACKAGES/pod/InP/InP_coefficients.pod b/examples/PACKAGES/pod/InP/InP_coefficients.pod index 99a2124222..faccfa072d 100644 --- a/examples/PACKAGES/pod/InP/InP_coefficients.pod +++ b/examples/PACKAGES/pod/InP/InP_coefficients.pod @@ -1,305 +1,305 @@ -POD_coefficients: 304 --3.756145 -915.036866 --370.882412 --141.278301 -97.138781 --59.237709 -9.978819 -87.208596 --10.943366 -14.385053 --2.245510 -0.779605 --0.138280 -114.298377 --2632.011029 --868.138442 --1038.222895 -2431.743008 -32.017366 -139.475051 -29.153383 -39.155395 --190.025470 --16.363070 -18.695245 -13.392082 -12.854322 -7.312343 -1.677312 --9.236639 --2.227022 -0.137983 -6.448134 --0.385925 -0.271922 -0.111023 --1.264504 --0.711589 -449.854760 --500.045121 -552.500656 --1638.244872 --1311.611130 --24.759779 --13.945572 --40.076207 -44.683348 -35.947686 --0.429545 -16.807084 --1.941941 -26.120172 -28.548942 --1.780324 --1.908697 -4.280384 --5.852357 --11.518334 -0.285224 -0.210958 --1.153268 -0.744728 -2.765199 --365.496121 -892.171239 -616.372680 --809.030655 --241.620068 -60.340357 --50.219786 --89.380361 -47.696930 -12.385315 --11.306362 --0.466480 -20.909422 -0.768963 --0.296904 --1.434543 -0.089642 --3.273495 -1.085592 -1.626779 -0.063424 -0.501701 --0.025258 --1.127260 --0.619244 --949.904565 -11176.190144 -1039.103002 --8712.879364 -11.008960 --193.378572 --17.836786 -192.984704 --1.222065 -0.201159 --0.297412 -10.195036 -0.118129 --2.486829 -0.340925 -0.180042 -2065.624906 -11899.375864 --7133.587017 --2959.770198 --36.690872 --156.658982 -112.895502 -64.058448 --0.188397 -8.822332 --2.515379 -0.832330 --0.808753 --3.112958 -2.172739 -1.683959 --4.027398 -4130.481475 --2196.808994 --5640.599134 -2.087372 --34.053571 -35.637344 -106.884760 -0.405356 -6.364494 --0.010943 -2.712120 --0.263886 --0.604429 -0.790930 -1.092749 -593.962713 --2784.978456 --1100.822142 -4423.987389 --20.026709 -47.243380 -34.800041 --101.486918 --1.912053 --0.111203 -3.998776 --2.767314 --0.189513 -0.793266 --0.405017 --1.116336 -4.808794 -86.983293 --10.892769 -14.418835 --2.305344 -0.734975 --0.098547 -170.986963 --54.126259 --23.641999 -28.157039 --15.185617 -2.919836 --185.863773 --1165.677882 --1256.875726 -1133.909756 -814.739845 -9.897580 -31.321870 -40.412014 --39.204498 --50.868499 -3.270285 -19.578595 -12.683223 --13.441589 -2.022419 -1.483107 --4.388036 -0.944609 -3.110019 --2.163702 -0.160518 --0.197697 --1.121361 -1.024163 -2.077613 --78.450943 -15.692224 -1379.698343 --267.948371 --631.505151 -0.762350 --28.381520 --104.314485 -40.729427 -54.966237 -4.535877 -13.738747 -2.994393 --10.950840 --4.058204 -1.099710 --1.782475 -3.173624 -2.605025 --1.835176 -0.063388 -0.124455 --0.881478 --0.703919 -0.712691 --566.976235 -363.909387 --300.511138 --1421.595077 --1083.269679 -45.549828 --7.798361 -24.343595 -71.828237 -60.794350 --2.099838 --9.821252 --6.487770 -9.427038 -6.384200 --0.836024 -3.533183 -2.740755 --3.602108 --3.862687 --0.122999 --0.147077 --0.378789 --0.233067 -0.445734 --237.616904 -442.987918 -2104.056672 --2383.193967 -0.587597 --6.358477 --17.814333 -72.325027 --0.422080 -1.198227 -3.257239 -6.944705 -0.255203 --0.887544 --0.316351 -0.345711 --242.892910 -4329.457658 -535.051167 --4571.445087 --9.582037 --62.988688 -20.312004 -169.640653 --2.787728 -2.114743 -7.272359 -21.209930 -0.905021 --1.154036 --1.376331 --1.148188 -129.323034 -5953.312757 -668.498367 --83.936533 -3.423705 --126.968122 --14.921031 -41.788211 -1.416157 --5.278275 --0.463593 -8.009284 -0.030251 --0.765059 --0.826332 -0.103578 -147.352085 -4404.526083 -3775.205468 --2328.163140 --5.417580 --107.432622 --70.185215 -74.892287 --0.424265 --6.620156 --2.180281 -5.588424 --0.222489 --0.435211 -0.034084 -0.388565 +model_coefficients: 304 0 0 +-3.756301 +914.674801 +-370.747265 +-141.227291 +97.101196 +-59.216907 +9.975284 +87.329406 +-10.969150 +14.411744 +-2.270453 +0.798817 +-0.121719 +114.805574 +-2631.563672 +-869.027988 +-1038.286258 +2431.480027 +31.972558 +139.437898 +29.230520 +39.179879 +-189.998549 +-16.358691 +18.699184 +13.386293 +12.847911 +7.310155 +1.677341 +-9.237073 +-2.228285 +0.137303 +6.446888 +-0.385837 +0.272000 +0.111052 +-1.264342 +-0.711451 +450.463638 +-499.339551 +550.704146 +-1638.278950 +-1311.408792 +-24.811632 +-14.000684 +-39.928838 +44.690659 +35.934791 +-0.425535 +16.810067 +-1.951262 +26.118670 +28.549237 +-1.779991 +-1.907896 +4.278671 +-5.852529 +-11.518503 +0.285252 +0.210939 +-1.153276 +0.744801 +2.765281 +-365.425648 +892.154409 +616.198109 +-808.930752 +-241.494545 +60.329248 +-50.220263 +-89.366098 +47.692144 +12.376825 +-11.304060 +-0.465577 +20.908593 +0.768057 +-0.296966 +-1.434787 +0.089423 +-3.273582 +1.085951 +1.627005 +0.063449 +0.501713 +-0.025247 +-1.127277 +-0.619276 +-950.742997 +11175.508296 +1041.077100 +-8713.542159 +11.024588 +-193.368092 +-17.871650 +193.000879 +-1.221800 +0.201038 +-0.297456 +10.197177 +0.118306 +-2.486775 +0.340362 +0.179573 +2064.315112 +11898.567992 +-7130.614814 +-2965.017905 +-36.665484 +-156.646217 +112.838247 +64.147104 +-0.187677 +8.822337 +-2.516814 +0.833110 +-0.808597 +-3.112898 +2.172317 +1.684634 +-5.757502 +4129.051881 +-2191.420379 +-5640.863432 +2.123836 +-34.024960 +35.525113 +106.884920 +0.406772 +6.365527 +-0.015093 +2.711538 +-0.263692 +-0.604293 +0.790243 +1.092726 +593.864089 +-2785.368577 +-1100.723468 +4424.744171 +-20.023164 +47.252092 +34.797296 +-101.504738 +-1.911711 +-0.110737 +3.998625 +-2.768303 +-0.189524 +0.793288 +-0.405026 +-1.116385 +4.808874 +86.919761 +-10.887316 +14.382398 +-2.271034 +0.710124 +-0.114050 +170.975102 +-54.119757 +-23.638119 +28.153323 +-15.183264 +2.919447 +-185.866164 +-1165.581453 +-1256.610349 +1133.815010 +814.761739 +9.901474 +31.315227 +40.389531 +-39.201068 +-50.871475 +3.268994 +19.578821 +12.684861 +-13.440885 +2.022633 +1.483279 +-4.388229 +0.944679 +3.110080 +-2.163427 +0.160512 +-0.197641 +-1.121333 +1.023995 +2.077494 +-78.649494 +15.740666 +1379.998028 +-267.931116 +-631.685867 +0.779724 +-28.384680 +-104.334909 +40.727192 +54.977623 +4.534376 +13.738711 +2.994157 +-10.950852 +-4.057951 +1.099589 +-1.782453 +3.174200 +2.605193 +-1.835511 +0.063386 +0.124447 +-0.881517 +-0.703873 +0.712785 +-567.114384 +363.884433 +-300.309621 +-1421.591050 +-1083.371637 +45.559123 +-7.797512 +24.330267 +71.829748 +60.799510 +-2.099976 +-9.821055 +-6.488823 +9.426431 +6.385231 +-0.836215 +3.533300 +2.741734 +-3.602311 +-3.863372 +-0.122980 +-0.147120 +-0.378902 +-0.232987 +0.445875 +-237.448044 +442.663085 +2103.157345 +-2382.920549 +0.583996 +-6.353184 +-17.798247 +72.320744 +-0.422216 +1.198193 +3.257409 +6.944903 +0.255190 +-0.887514 +-0.316214 +0.345565 +-242.443134 +4329.522091 +534.487792 +-4571.367114 +-9.591790 +-62.990215 +20.323544 +169.640829 +-2.788146 +2.114659 +7.272737 +21.210166 +0.904969 +-1.154060 +-1.376235 +-1.148246 +129.689234 +5953.209838 +667.823321 +-83.797221 +3.417016 +-126.968016 +-14.909772 +41.785404 +1.415997 +-5.278588 +-0.463605 +8.009232 +0.030211 +-0.765006 +-0.826223 +0.103515 +147.565462 +4404.556538 +3774.833555 +-2327.923578 +-5.422196 +-107.433002 +-70.175719 +74.887031 +-0.424490 +-6.620110 +-2.179770 +5.588150 +-0.222514 +-0.435209 +0.034179 +0.388588 diff --git a/examples/PACKAGES/pod/InP/InP_projection_matrix.pod b/examples/PACKAGES/pod/InP/InP_projection_matrix.pod deleted file mode 100644 index e763b0acdf..0000000000 --- a/examples/PACKAGES/pod/InP/InP_projection_matrix.pod +++ /dev/null @@ -1,605 +0,0 @@ -projection_matrix: 604 - -0.004243814352167 --0.000448397839713 --0.016983432235848 --0.001966255722913 -0.029010522561179 -0.003762443132787 -0.039911387659253 -0.005314048931287 -0.062720732404074 -0.003974941916687 -0.149105158115930 --0.006385178431929 --0.012144265525053 -0.000691773161962 --0.048756265240017 -0.003162850333944 -0.088936305131128 --0.007476564488709 -0.097191101104149 --0.012420842104229 -0.049530921529631 --0.007497348608745 --0.061866651906812 -0.019069047297503 --0.000492419081414 --0.000293862032664 --0.000002635581044 --0.000003065342642 --0.000168331478341 --0.000105808377301 --0.000004173787128 --0.000018813205626 --0.000108880499290 --0.000076115651045 --0.007951266916205 --0.005095861985029 --0.000044609617755 --0.000050327409131 --0.002723300141994 --0.001834663825885 --0.000070415842279 --0.000310522263376 --0.001765120688164 --0.001315649797538 --0.023386281521888 --0.016474739963351 --0.000147608215330 --0.000179462143587 --0.008051097347282 --0.005979346101489 --0.000236412343751 --0.001069954403330 --0.005246794465748 --0.004319468842899 --0.044836507594739 --0.032241019339557 --0.000254445061629 --0.000246893489913 --0.015410082140288 --0.011595307648319 --0.000391867170232 --0.001493048009616 --0.010023404295316 --0.008215226532129 --0.107847451495494 --0.049206897409385 --0.000392461393943 --0.000124685472075 --0.036393564644511 --0.017006992346809 --0.000459511508882 --0.000666682587776 --0.023190595633852 --0.011435928903553 --0.001341168054356 --0.000281383852822 -0.000003694560286 -0.000003287833275 --0.000446021587457 --0.000093772897761 -0.000001366336946 -0.000000027954934 --0.000290967051453 --0.000049203783622 --0.021518914070270 --0.004460723381491 -0.000061825830435 -0.000052639132893 --0.007153233284514 --0.001481563630289 -0.000023344261861 --0.000000339443387 --0.004665571294319 --0.000772955013055 --0.066587276364908 --0.011665225758550 -0.000203643521773 -0.000183330009709 --0.022114086481450 --0.003833740586571 -0.000074842179097 -0.000001292689915 --0.014431221162836 --0.001915929630527 --0.098375048130725 --0.008053805924953 -0.000322027105115 -0.000203332502638 --0.032572603420125 --0.002412861885039 -0.000137395632220 --0.000024561841338 --0.021299177220420 --0.000836965788501 --0.077623486339473 -0.002278581077192 -0.000322312533464 --0.000058415175290 --0.025601721505924 -0.001125685127836 -0.000201022951052 --0.000092745232701 --0.016728404128161 -0.001243816573311 --0.003805362289692 --0.000202499178320 --0.000021541514327 --0.000031293333450 --0.001280735995282 --0.000077837017648 --0.000799104770912 -0.000049892170553 --0.000990678233878 --0.000057972933150 --0.061167917475045 --0.001670533450180 --0.000313471258490 --0.000408760242699 --0.020575877527556 --0.000694072585444 --0.012850521006094 -0.001086502812555 --0.015907657538993 --0.000485067914821 --0.202534794887672 -0.006078023099047 --0.000840799345901 --0.000854656703289 --0.068076832515629 -0.001699727176750 --0.042729778249634 -0.005347374162475 --0.052627119107608 -0.001460759058382 --0.241127224303136 -0.032984103283574 --0.000897811435368 --0.000113825913441 --0.081050853500115 -0.010766585150484 --0.050966880119687 -0.010312462105552 --0.062497571207214 -0.008679133850273 --0.063681436296054 -0.011767279839477 --0.001559125583916 --0.001501080151139 --0.022088293229762 -0.003004703660736 --0.014068818756900 -0.000646687827478 --0.017160642621993 -0.001780114246086 --0.000068041068811 --0.000114301484463 --0.000000367291189 --0.000000692692885 --0.000023270053209 --0.000039357456980 --0.000000158370961 --0.000000247503787 --0.004530069319205 --0.008098866063646 --0.000024941600163 --0.000045651426116 --0.001551774477182 --0.002787523492629 --0.000010819192006 --0.000016408970965 -0.023461418895442 -0.046121961672639 -0.000148796976912 -0.000283887511935 -0.008085150870850 -0.015939558405832 -0.000067535669401 -0.000104875068210 -0.065033210746072 -0.127078014374112 -0.000324152570957 -0.000497651079924 -0.022320143677641 -0.043627492907257 -0.000140916588128 -0.000184923898247 --0.000167561718265 --0.000142419756156 --0.000000692502412 --0.000000501670729 --0.000057155487514 --0.000049831024729 -0.000000207997493 -0.000000273762495 --0.010845106252368 --0.009520281495239 --0.000047292171440 --0.000033261906929 --0.003703412100727 --0.003332451408544 -0.000013930274327 -0.000017913623855 -0.056946149585956 -0.047765886762146 -0.000281576513299 -0.000225307551103 -0.019492513980010 -0.016838974330287 --0.000084054059133 --0.000112926845235 -0.112453156055799 -0.074225697560025 -0.000563813636938 -0.000339274035506 -0.038295019215198 -0.026034893927783 --0.000155952002882 --0.000169037255371 --0.000444601427715 --0.000229035159636 -0.000001001161119 -0.000000518684452 --0.000148074552704 --0.000076759590976 --0.000000627425698 --0.000000824370190 --0.028440347773717 --0.013685567792505 -0.000067778049176 -0.000032758466350 --0.009466552819189 --0.004578819227112 --0.000038685102217 --0.000046759090854 -0.157389361507046 -0.056878643804038 --0.000405025462965 --0.000213671493662 -0.052324137472395 -0.018933274335553 -0.000203147566276 -0.000218299918859 -0.245967893998624 -0.024575433341962 --0.000754452416584 --0.000209604853992 -0.081544840674947 -0.007743464161359 -0.000349367419741 -0.000209064852207 --0.001230136588862 --0.000337531532999 --0.000007137707136 --0.000010431721982 --0.000413846800457 --0.000115463923562 --0.000002766814333 --0.000004181778913 --0.078699017434422 --0.016465828563563 --0.000400632373361 --0.000507567012697 --0.026460121750950 --0.005630473407170 --0.000151421376173 --0.000195447572282 -0.468155853700693 -0.034823482766763 -0.001805690344462 -0.001521766130495 -0.157268809833729 -0.012079599694503 -0.000653304625520 -0.000522483743620 -0.602381431761162 --0.079991950959401 -0.002295801196837 --0.000242138286832 -0.202444343814270 --0.026482064831284 -0.000861364047583 --0.000238214039069 --0.012226896113148 --0.000932500945902 --0.049083431448613 --0.004092573914738 -0.089518424588439 -0.009115996357403 -0.097785799251740 -0.013724413892259 -0.049820509647986 -0.007127301158170 --0.062092718277618 --0.022378047710201 --0.004404753318075 -0.000487504451262 --0.017616667327022 -0.002081858452255 -0.030092146728501 --0.003880243176274 -0.040964387832786 --0.004616133657290 -0.063390755819338 --0.001660648151064 -0.149528787128692 -0.011961560052374 --0.003813371751048 -0.000134072258781 --0.000018144274198 -0.000031131173424 --0.001278648970163 -0.000054812075364 --0.000803011786921 --0.000073971482474 --0.000993540008006 -0.000038364255999 --0.061274032280592 -0.000661366417198 --0.000250478214415 -0.000415318094326 --0.020532980018473 -0.000355898305839 --0.012907278407709 --0.001459099219519 --0.015948512194132 -0.000194853573859 --0.202775160825397 --0.009139699488808 --0.000612837183666 -0.000918250096359 --0.067898565844389 --0.002714256695538 --0.042907823051867 --0.006518793046442 --0.052737171449236 --0.002337830973255 --0.241007696325441 --0.034168333688619 --0.000377095659786 -0.000374435522078 --0.080642894376437 --0.011129949082996 --0.050993697234135 --0.011373266873021 --0.062535001052447 --0.009068556581797 --0.063960115282393 --0.008143992460562 --0.001052849674180 -0.001835409942864 --0.021905272529165 --0.001726698660434 --0.013762279892575 --0.000559089568925 --0.017183168490284 --0.000783063481736 --0.001382777237443 -0.000294033920047 -0.000004716560766 --0.000006439340186 --0.000459923951026 -0.000096914555600 -0.000004923535550 --0.000004448407888 --0.000298601860170 -0.000048356947992 --0.022186033550099 -0.004667372632877 -0.000075137391522 --0.000102110587662 --0.007378005239775 -0.001536091192463 -0.000079926771487 --0.000071161516058 --0.004788786272620 -0.000761291071410 --0.068678704927845 -0.012325786564039 -0.000235108114063 --0.000323941301581 --0.022828292254285 -0.004024896911810 -0.000257295567266 --0.000230925785918 --0.014823491066056 -0.001891423288758 --0.100759806024402 -0.008321015266594 -0.000255331033594 --0.000338282838253 --0.033436247367461 -0.002535839749148 -0.000312827379302 --0.000245180539002 --0.021770272933612 -0.000716621903578 --0.078053466272121 --0.003017521453356 -0.000021857885681 -0.000010241211952 --0.025784530499618 --0.001370675974631 -0.000087588158589 -0.000009567165488 --0.016815801701082 --0.001517460807867 --0.000539023222029 -0.000345672730586 --0.000009826363035 -0.000011380748242 --0.000190423473538 -0.000131627700580 --0.000014713770041 -0.000034050136371 --0.000127288910267 -0.000098928298446 --0.008675206006971 -0.005838286568160 --0.000152262854438 -0.000172443258317 --0.003061428624295 -0.002204356691827 --0.000228275964039 -0.000528345965949 --0.002046014151353 -0.001644839940050 --0.025500290862331 -0.018429464525181 --0.000449355979854 -0.000504709046139 --0.009021554069402 -0.006950673198862 --0.000681118080447 -0.001633222729945 --0.006051250348326 -0.005194278773949 --0.047026712016509 -0.031830424694789 --0.000545792409645 -0.000509495217734 --0.016292919615342 -0.011530596306478 --0.000740671637775 -0.001596958985551 --0.010735824615215 -0.008302900688980 --0.109228582541899 -0.044176223560653 --0.000835644809118 -0.000602035508303 --0.036964259544421 -0.015391985140466 --0.000788285269253 -0.000661363612553 --0.023673238785973 -0.010467081144765 --0.001227405618489 -0.000316618876265 --0.000006062603630 -0.000010341507327 --0.000411486414204 -0.000108607592965 --0.000002349331459 -0.000004233245672 --0.078451524813376 -0.015314537267026 --0.000319203550450 -0.000516802438103 --0.026281502097780 -0.005257768105072 --0.000119242992715 -0.000205437025764 -0.466038373987892 --0.029178670362237 -0.001257666146122 --0.001704547356181 -0.155978863332279 --0.010297978852149 -0.000433330282692 --0.000636663997805 -0.597227863380246 -0.077816252315946 -0.000833529286815 --0.000506156457501 -0.199781672862348 -0.025527316819786 -0.000244707729830 --0.000140154042785 --0.000455376387949 -0.000229948043212 --0.000002472532066 -0.000004712114494 --0.000152953711858 -0.000078495727422 -0.000000338230288 --0.000000360859451 --0.029136612777516 -0.013799282190227 --0.000139993903430 -0.000263812329057 --0.009780289217733 -0.004704562012258 -0.000021710674742 --0.000022814800470 -0.161313784301286 --0.057923615902712 -0.000616526889350 --0.001121991597638 -0.054113233407491 --0.019808321847904 --0.000122804427511 -0.000130458777448 -0.250931971040016 --0.027657475082279 -0.000481349007132 --0.000749811010274 -0.084043072875798 --0.009714355997889 --0.000155477963747 -0.000144783118865 --0.000180116300720 -0.000155869917826 -0.000000849566886 --0.000001583749503 --0.000059747811065 -0.000051419500944 --0.000000737502771 -0.000000720558647 --0.011646836228092 -0.010357748550691 -0.000053506031996 --0.000099754977383 --0.003863958859690 -0.003418764557034 --0.000046806374029 -0.000044077190705 -0.061261704097637 --0.052255673378112 --0.000288966174454 -0.000550660175339 -0.020317133050685 --0.017220337488792 -0.000255630070055 --0.000235634506388 -0.118116206451882 --0.077737804143213 --0.000361020705871 -0.000669814537766 -0.039156431879302 --0.025495143642367 -0.000385123023551 --0.000275639401403 --0.000081055124472 -0.000135227933809 --0.000001871380134 -0.000002646174864 --0.000029124145189 -0.000048636102194 --0.000001094558328 -0.000001327465814 --0.005329272559392 -0.009292863144546 --0.000113060834184 -0.000158406488868 --0.001905950147515 -0.003315872691631 --0.000064844671936 -0.000077667947915 -0.027489381310256 --0.051665952613251 -0.000565492076783 --0.000800847633743 -0.009836720206176 --0.018381194840225 -0.000320485558068 --0.000378757732354 -0.069537985598081 --0.126243127266540 -0.000784485487961 --0.000949909358861 -0.024053520564699 --0.043501142651057 -0.000376046558083 --0.000394730222178 diff --git a/examples/PACKAGES/pod/InP/InP_training_analysis.pod b/examples/PACKAGES/pod/InP/InP_training_analysis.pod index e02d1be0fc..c5978b4f41 100644 --- a/examples/PACKAGES/pod/InP/InP_training_analysis.pod +++ b/examples/PACKAGES/pod/InP/InP_training_analysis.pod @@ -1,1932 +1,1932 @@ # Bulk.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 8 198.155287 -38.71425293 -38.72767843 0.001678187284 1.066111457e-13 0 1.667987218e-14 + 1 8 198.155287 -38.7142527 -38.72767843 0.001678216549 6.295437039e-14 0 1.001296846e-14 # EOS.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 2 4 100.2503986 -19.3411939 -19.33946215 0.000432937901 0.06711077446 0.004696 0.01040792515 - 3 4 87.78666244 -18.9750685 -18.99216114 0.00427316057 0.09218513312 0.015096 0.01790085321 - 4 4 84.97085209 -18.74485338 -18.75980296 0.003737395097 0.1445523835 0.026416 0.02852753697 - 5 4 82.52133779 -18.48336192 -18.49408247 0.002680136688 0.2044478342 0.036914 0.04029055713 - 6 4 80.35345611 -18.19667513 -18.20222587 0.001387686036 0.2609903315 0.055734 0.0528250076 - 7 4 78.40832856 -17.88702309 -17.88899513 0.0004930098158 0.3331476223 0.063452 0.06612341188 - 8 4 76.64099144 -17.55847453 -17.55730043 0.0002935252758 0.4033106817 0.080334 0.08066510374 - 9 4 75.04528905 -17.21835992 -17.2153404 0.0007548798392 0.5044813724 0.087346 0.09876144045 - 10 4 73.54481067 -16.85564565 -16.85354169 0.0005259898208 0.6207864099 0.104282 0.1209253991 - 11 4 95.10547773 -19.29849165 -19.30657301 0.002020340278 0.01107668894 0.007376 0.0006385367614 - 12 4 91.0912603 -19.16490812 -19.18005062 0.003785625136 0.04261554151 0.009042 0.008629935785 - 13 4 133.5525685 -17.87016647 -17.83772988 0.008109148038 0.0602345329 0.00984 0.01168961323 - 14 4 103.4647206 -19.30816226 -19.30159325 0.001642253494 0.08325182527 0.004756 0.01308313896 - 15 4 107.3699915 -19.20438932 -19.20780056 0.0008528092364 0.0505469262 0.000514 0.00834610983 - 16 4 112.3942784 -19.04495799 -19.02621709 0.004685224515 0.0654161283 0.00049 0.0108362124 - 17 4 119.5073443 -18.71164619 -18.68388388 0.006940578624 0.03148613476 0.005468 0.006170562926 - 18 8 125 -24.90402368 -24.90732287 0.000412398292 2.692949506e-13 0 4.952751172e-14 - 19 8 125.751501 -25.32593025 -25.33111609 0.0006482303655 1.414138706e-13 0 2.420748787e-14 - 20 8 125 -34.1306756 -34.11351114 0.002145556982 4.496514809e-14 0 7.29334603e-15 - 21 8 126.506008 -25.73866741 -25.74566406 0.0008745806943 3.166496982e-13 0 5.337397191e-14 - 22 8 127.263527 -26.14241193 -26.1510292 0.001077158822 2.25916937e-13 0 3.701668601e-14 - 23 8 128.024064 -26.53733415 -26.54747446 0.001267538501 2.715457545e-13 0 4.966397663e-14 - 24 8 128.787625 -26.92359817 -26.93512423 0.001440757728 2.585761622e-13 0 4.18831636e-14 - 25 8 129.554216 -27.30136192 -27.3140736 0.001588960401 2.356273068e-13 0 3.334369817e-14 - 26 8 130.323843 -27.67077733 -27.68445805 0.001710089648 1.494003822e-13 0 2.439715097e-14 - 27 8 131.096512 -28.03199051 -28.04644254 0.00180650425 1.681647453e-13 0 2.8384702e-14 - 28 8 131.872229 -28.38514185 -28.400158 0.001877018173 1.449376493e-13 0 2.206568261e-14 - 29 8 132.651 -28.73036631 -28.74572124 0.001919365899 2.396559834e-13 0 4.13928151e-14 - 30 8 133.432831 -29.06779353 -29.0832711 0.001934696135 1.969315341e-13 0 3.385255039e-14 - 31 8 132.651 -35.59602538 -35.60415475 0.001016170953 9.086509671e-14 0 1.617993753e-14 - 32 8 134.217728 -29.39754809 -29.41294262 0.001924316514 3.978035532e-13 0 6.987003568e-14 - 33 8 135.005697 -29.71974971 -29.73481243 0.001882839422 3.735881837e-13 0 5.552965495e-14 - 34 8 135.796744 -30.03451353 -30.04902687 0.001814167823 1.665518084e-13 0 2.555363328e-14 - 35 8 136.590875 -30.34195027 -30.35573414 0.001722983715 4.041105514e-13 0 6.352788665e-14 - 36 8 137.388096 -30.64216657 -30.65504269 0.001609515566 2.926118893e-13 0 4.272970866e-14 - 37 8 138.188413 -30.93526517 -30.94704781 0.001472829932 3.809888152e-13 0 6.795490097e-14 - 38 8 138.991832 -31.22134524 -31.23186179 0.001314568581 8.327930842e-14 0 1.347995789e-14 - 39 8 139.798359 -31.5005026 -31.50962505 0.001140306293 1.544161787e-13 0 2.619201152e-14 - 40 8 140.608 -31.77283 -31.78044211 0.0009515132399 1.873298625e-13 0 2.986499936e-14 - 41 8 141.420761 -32.03841742 -32.04448224 0.0007581020781 2.186006863e-13 0 3.635980406e-14 - 42 8 140.608 -36.5577249 -36.57876366 0.00262984502 7.448696549e-14 0 1.172256329e-14 - 43 8 142.236648 -32.29735231 -32.30180778 0.0005569336752 3.16912049e-13 0 5.381343519e-14 - 44 8 143.055667 -32.54971988 -32.55240718 0.0003359128432 2.398029562e-13 0 3.858487603e-14 - 45 8 143.877824 -32.79560337 -32.79646907 0.0001082130437 1.899687626e-13 0 3.117413735e-14 - 46 8 144.703125 -33.03508432 -33.0341342 0.0001187648418 1.147169872e-13 0 1.989612179e-14 - 47 8 145.531576 -33.26824285 -33.26546078 0.0003477581955 1.730885764e-13 0 2.742250871e-14 - 48 8 146.363183 -33.49515788 -33.4905808 0.0005721351819 1.833678778e-13 0 2.862987625e-14 - 49 8 147.197952 -33.71590744 -33.70959217 0.0007894088986 1.123146301e-13 0 1.892930257e-14 - 50 8 148.035889 -33.93056886 -33.92253789 0.00100387177 1.540805577e-13 0 2.404558034e-14 - 51 8 148.877 -34.13921905 -34.12960189 0.001202144963 1.483808815e-13 0 2.319440936e-14 - 52 8 149.721291 -34.34193468 -34.3308093 0.001390672703 1.653977085e-13 0 2.567853337e-14 - 53 8 148.877 -37.11336744 -37.12608044 0.00158912462 4.537236539e-14 0 6.891111068e-15 - 54 8 150.568768 -34.53879244 -34.52629014 0.001562787535 4.103545152e-13 0 7.345513087e-14 - 55 8 151.419437 -34.7298692 -34.71610965 0.001719943848 6.896746178e-14 0 1.19163938e-14 - 56 8 152.273304 -34.91524222 -34.90038699 0.001856903269 7.243394855e-14 0 1.184700486e-14 - 57 8 153.130375 -35.09498928 -35.07920914 0.001972517976 1.523983618e-13 0 2.507716257e-14 - 58 8 153.990656 -35.26918889 -35.25266839 0.002065063028 2.095768212e-13 0 3.603598901e-14 - 59 8 154.854153 -35.43792036 -35.42083938 0.002135122542 1.660983811e-13 0 2.764917924e-14 - 60 8 155.720872 -35.60126393 -35.58377308 0.002186355813 1.092509099e-13 0 1.747676078e-14 - 61 8 156.590819 -35.75930086 -35.74165769 0.002205395722 3.906892491e-13 0 6.234364876e-14 - 62 8 157.464 -35.91211349 -35.89454795 0.00219569304 1.398424512e-13 0 2.349972069e-14 - 63 8 158.340421 -36.05978531 -36.04247856 0.002163344002 3.275181444e-13 0 5.200007092e-14 - 64 8 157.464 -37.32735599 -37.32262953 0.0005908076269 4.487868713e-14 0 5.792759698e-15 - 65 8 159.220088 -36.20240092 -36.18557035 0.002103821034 1.428926043e-13 0 2.404095441e-14 - 66 8 160.103007 -36.34004605 -36.32389911 0.00201836778 5.381181253e-14 0 8.567221007e-15 - 67 8 160.989184 -36.47280755 -36.45752485 0.001910337085 1.283029756e-13 0 2.102947446e-14 - 68 8 161.878625 -36.60077327 -36.58655803 0.001776904409 1.035992169e-13 0 1.857773195e-14 - 69 8 162.771336 -36.72403201 -36.71102998 0.001625254084 1.570714092e-13 0 2.745026428e-14 - 70 8 163.667323 -36.84267342 -36.83107858 0.00144935471 3.049632702e-13 0 4.841960166e-14 - 71 8 164.566592 -36.95678779 -36.94671248 0.001259413665 1.925130886e-13 0 3.190503417e-14 - 72 8 165.469149 -37.06646595 -37.05803876 0.001053398328 1.397374239e-13 0 2.155451743e-14 - 73 8 166.375 -37.17179902 -37.16514204 0.0008321228407 5.713605073e-14 0 8.835524904e-15 - 74 8 167.284151 -37.27287824 -37.26803657 0.0006052093045 1.40414774e-13 0 2.221833828e-14 - 75 8 166.375 -37.24337398 -37.23643929 0.0008668364205 1.44491888e-13 0 1.830181928e-14 - 76 8 168.196608 -37.36979469 -37.36679872 0.0003744961147 3.328561018e-13 0 5.50485583e-14 - 77 8 169.112377 -37.46263902 -37.46157771 0.0001326636643 2.061058552e-13 0 3.554564051e-14 - 78 8 170.031464 -37.5515012 -37.55237754 0.0001095422791 1.002915377e-13 0 1.615143204e-14 - 79 8 170.953875 -37.63647021 -37.6392704 0.0003500241662 7.183220187e-14 0 1.137516007e-14 - 80 8 171.879616 -37.7176337 -37.72232209 0.0005860490342 1.173894303e-13 0 2.015979976e-14 - 81 8 172.808693 -37.79507771 -37.80157766 0.0008124934501 2.454864915e-13 0 4.256780114e-14 - 82 8 173.741112 -37.86888634 -37.87745843 0.001071511409 7.266441502e-14 0 1.167121955e-14 - 83 8 174.676879 -37.93914139 -37.94934999 0.001276074617 4.974446532e-14 0 8.477015386e-15 - 84 8 175.616 -38.0059221 -38.01765923 0.001467140655 3.03485947e-13 0 4.526934383e-14 - 85 8 176.558481 -38.06930481 -38.08244214 0.001642165773 1.381723403e-13 0 2.354829295e-14 - 86 8 175.616 -36.91159282 -36.92303918 0.001430795163 1.228009819e-13 0 2.108791784e-14 - 87 8 177.504328 -38.12936269 -38.14373382 0.001796391493 1.706322676e-13 0 3.138230416e-14 - 88 8 178.453547 -38.18616547 -38.20162048 0.001931876576 7.833697394e-14 0 1.338975227e-14 - 89 8 179.406144 -38.23977924 -38.25614712 0.002045984715 2.466758978e-13 0 4.397177067e-14 - 90 8 180.362125 -38.29026627 -38.30736293 0.002137081936 8.531471612e-14 0 1.512447575e-14 - 91 8 181.321496 -38.33768487 -38.35533434 0.002206183965 2.29078183e-13 0 3.671253116e-14 - 92 8 182.284263 -38.3820893 -38.40014053 0.002256403844 8.887056625e-14 0 1.521121192e-14 - 93 8 183.250432 -38.42352981 -38.44178079 0.002281372556 6.284866908e-14 0 1.18897947e-14 - 94 8 184.220009 -38.46205268 -38.48039501 0.00229279182 1.583116745e-13 0 2.369747916e-14 - 95 8 185.193 -38.49770035 -38.51595497 0.002281827022 1.610975882e-13 0 2.636317091e-14 - 96 8 186.169411 -38.53051171 -38.54855587 0.002255519694 7.05914927e-14 0 1.14191064e-14 - 97 8 185.193 -36.40728185 -36.42582461 0.002317845422 1.015472934e-13 0 1.291839423e-14 - 98 8 187.149248 -38.56052235 -38.57822204 0.002212461723 3.706638493e-13 0 5.499998605e-14 - 99 8 188.132517 -38.58776498 -38.60507996 0.002164372461 2.473795933e-13 0 4.078334892e-14 - 100 8 189.119224 -38.61226996 -38.62911702 0.00210588285 9.392621608e-14 0 1.648160775e-14 - 101 8 190.109375 -38.6340658 -38.65037737 0.002038946132 5.568672596e-14 0 9.40220124e-15 - 102 8 191.102976 -38.65317985 -38.66895988 0.001972503996 1.699563669e-13 0 2.707093808e-14 - 103 8 192.100033 -38.66963893 -38.68491445 0.001909440172 4.320969579e-14 0 7.612833974e-15 - 104 8 193.100552 -38.68347008 -38.69826028 0.001848775421 8.431176243e-14 0 1.494290802e-14 - 105 8 194.104539 -38.69470124 -38.70903762 0.001792047333 8.318903137e-14 0 1.420883087e-14 - 106 8 195.112 -38.70336197 -38.71735037 0.001748550287 7.746004086e-14 0 1.233460672e-14 - 107 8 196.122941 -38.70948401 -38.72316577 0.001710220279 7.566447871e-14 0 1.272766614e-14 - 108 8 195.112 -35.7778746 -35.78277343 0.0006123532562 5.300226811e-14 0 7.26672702e-15 - 109 8 197.137368 -38.71310182 -38.72661844 0.001689577224 4.885802375e-14 0 8.115903782e-15 - 110 8 198.155287 -38.71425293 -38.72767843 0.001678187284 1.066111457e-13 0 1.667987218e-14 - 111 8 199.176704 -38.71297808 -38.72640441 0.001678291127 1.330375741e-13 0 2.185339583e-14 - 112 8 200.201625 -38.70932119 -38.72284809 0.001690862747 7.432540271e-14 0 1.284313367e-14 - 113 8 201.230056 -38.70332907 -38.71708504 0.001719496475 5.404859896e-14 0 8.817617498e-15 - 114 8 202.262003 -38.69505094 -38.70909826 0.001755914474 8.306107237e-14 0 1.323375365e-14 - 115 8 203.297472 -38.68453778 -38.69896441 0.001803328414 7.933283611e-14 0 1.159331059e-14 - 116 8 204.336469 -38.67184153 -38.68669915 0.001857202806 7.963249004e-14 0 1.216572416e-14 - 117 8 205.379 -38.65701432 -38.67236985 0.00191944076 7.267431185e-14 0 1.267137346e-14 - 118 8 206.425071 -38.64010784 -38.65601166 0.001987977963 3.46135928e-14 0 5.16146585e-15 - 119 8 205.379 -35.04117853 -35.02683676 0.001792721511 6.264101331e-14 0 8.945129953e-15 - 120 8 207.474688 -38.62117275 -38.63763952 0.002058346412 6.741287537e-14 0 1.103756239e-14 - 121 8 208.527857 -38.60025849 -38.61729887 0.002130047343 4.516487424e-14 0 6.963348945e-15 - 122 8 209.584584 -38.57741318 -38.59504202 0.002203605551 7.150221415e-14 0 1.222883547e-14 - 123 8 210.644875 -38.55268367 -38.57091757 0.002279238077 7.494208647e-14 0 1.282428465e-14 - 124 8 211.708736 -38.52611569 -38.54483207 0.002339547922 4.285995482e-14 0 7.173707716e-15 - 125 8 212.776173 -38.49775391 -38.51692278 0.00239610879 1.636379409e-13 0 3.078334444e-14 - 126 8 213.847192 -38.46764199 -38.48723722 0.002449404215 3.511645269e-14 0 6.018957044e-15 - 127 8 214.921799 -38.43582256 -38.45580608 0.002497940223 9.404887894e-14 0 1.443250765e-14 - 128 8 216 -38.40233726 -38.422684 0.002543342907 5.551063873e-17 0 4.625971877e-18 - 129 8 217.081801 -38.3672267 -38.38786893 0.002580278756 8.589197643e-14 0 1.343312036e-14 - 130 8 216 -34.21158075 -34.18453509 0.003380707835 2.286642335e-14 0 3.089699937e-15 - 131 8 218.167208 -38.33053049 -38.35142959 0.002612387518 1.47522908e-16 0 1.792547592e-17 - 132 8 219.256227 -38.29228721 -38.31340288 0.002639458854 5.04694141e-14 0 7.849045488e-15 - 133 8 220.348864 -38.25253442 -38.27379064 0.002657027752 5.734352301e-14 0 1.048119924e-14 - 134 8 221.445125 -38.21130865 -38.2326318 0.002665393701 5.31941816e-14 0 8.664365521e-15 - 135 8 222.545016 -38.16864541 -38.18997547 0.002666257336 2.733192649e-13 0 4.57620053e-14 - 136 8 223.648543 -38.12457917 -38.14582587 0.002655837065 1.074968821e-16 0 1.503427013e-17 - 137 8 224.755712 -38.07914337 -38.10025273 0.002638669383 1.8722492e-13 0 3.231789836e-14 - 138 8 225.866529 -38.03237042 -38.05325723 0.002610851621 4.324730399e-13 0 6.640752763e-14 - 139 8 226.981 -37.98429166 -38.00487503 0.002572920853 6.06811727e-14 0 1.0039423e-14 - 140 8 228.099131 -37.93493744 -37.95513783 0.002525048931 3.809654722e-14 0 6.80242899e-15 - 141 8 226.981 -33.30623354 -33.27865849 0.003446881315 4.272641741e-14 0 5.884601672e-15 - 142 8 229.220928 -37.88433703 -37.90408137 0.002468042396 8.806461435e-14 0 1.51406665e-14 - 143 8 230.346397 -37.83251869 -37.85171281 0.002399264713 2.61836456e-14 0 4.896546132e-15 - 144 8 231.475544 -37.77950964 -37.79810848 0.002324854579 5.60414215e-14 0 9.172061259e-15 - 145 8 232.608375 -37.72533608 -37.74324741 0.002238916513 2.896053256e-14 0 4.865321109e-15 - 146 8 233.744896 -37.67002317 -37.68719388 0.002146338721 6.798699778e-17 0 6.938893904e-18 - 147 8 234.885113 -37.61359508 -37.62994505 0.002043745679 5.952220401e-14 0 9.98102064e-15 - 148 8 236.029032 -37.55607499 -37.57155158 0.001934574188 3.399349889e-17 0 3.469446952e-18 - 149 8 237.176659 -37.49748506 -37.51201295 0.001815986617 4.445212278e-14 0 7.668056005e-15 - 150 8 238.328 -37.43784651 -37.45137883 0.001691540036 8.205788538e-14 0 1.380666415e-14 - 151 8 239.483061 -37.37717961 -37.38964471 0.001558137498 9.554987116e-14 0 1.67001829e-14 - 152 8 238.328 -32.34565353 -32.32877917 0.002109295508 3.604517582e-14 0 4.699986853e-15 - 153 8 240.641848 -37.3155037 -37.32690218 0.001424810163 5.383634999e-14 0 9.80176588e-15 - 154 8 241.804367 -37.25283722 -37.26310398 0.001283345261 1.507513627e-16 0 1.503427013e-17 - 155 8 242.970624 -37.18919774 -37.19829938 0.001137704855 2.008407912e-14 0 3.218490289e-15 - 156 8 244.140625 -37.12460201 -37.13249287 0.0009863578956 2.039609933e-16 0 2.081668171e-17 - 157 8 245.314376 -37.05906596 -37.06573351 0.0008334442846 8.822492066e-14 0 1.422241954e-14 - 158 8 246.491883 -36.99260477 -36.99800673 0.0006752446805 1.952777839e-16 0 1.734723476e-17 - 159 8 247.673152 -36.92523293 -36.92936808 0.0005168935324 2.365204612e-14 0 3.829691194e-15 - 160 8 248.858189 -36.85696425 -36.85984394 0.0003599615825 3.01221852e-14 0 4.743890466e-15 - 161 8 250.047 -36.78781193 -36.78941041 0.0001998103127 3.551782498e-14 0 5.252164444e-15 - 162 8 251.239591 -36.71778863 -36.7181241 4.193333948e-05 4.036027428e-14 0 6.503478311e-15 - 163 8 250.047 -31.3510839 -31.3503623 9.019959863e-05 2.126532036e-14 0 3.18579397e-15 - 164 8 252.435968 -36.64690654 -36.64599517 0.0001139215017 8.598239322e-14 0 1.51504966e-14 - 165 8 253.636137 -36.57517742 -36.57305178 0.00026570438 3.177932201e-14 0 5.203013946e-15 - 166 8 254.840104 -36.50261267 -36.49930427 0.0004135499966 3.409691946e-13 0 5.574938659e-14 - 167 8 256.047875 -36.42922346 -36.42477099 0.0005565584011 6.167779437e-14 0 9.993452825e-15 - 168 8 257.259456 -36.35502074 -36.34947486 0.0006932350841 4.719269379e-14 0 6.953060812e-15 - 169 8 258.474853 -36.28001538 -36.27344512 0.0008212828125 5.962956069e-14 0 9.922618283e-15 - 170 8 259.694072 -36.20421823 -36.19668091 0.0009421651787 1.543007162e-13 0 2.90155631e-14 - 171 8 260.917119 -36.12764021 -36.11922297 0.001052155579 4.853066663e-14 0 9.245497886e-15 - 172 8 262.144 -36.05029243 -36.04105252 0.00115498905 4.186128071e-14 0 6.71251249e-15 - 173 8 263.374721 -35.97218626 -35.96224375 0.00124281317 1.66338892e-14 0 2.257164363e-15 - 174 8 262.144 -30.34108001 -30.35511573 0.001754464501 2.272433605e-14 0 3.109352595e-15 - 175 8 264.609288 -35.89333342 -35.88278096 0.001319057941 2.116355361e-14 0 3.625572065e-15 - 176 8 265.847707 -35.81374615 -35.80269997 0.001380772062 7.942459501e-14 0 1.275975853e-14 - 177 8 267.089984 -35.7334372 -35.72200298 0.001429277991 2.942639775e-14 0 5.513240327e-15 - 178 8 268.336125 -35.65242005 -35.6407125 0.001463443205 3.623585603e-14 0 5.686134434e-15 - 179 8 269.586136 -35.57070889 -35.55886015 0.001481092472 2.078148717e-13 0 3.135628331e-14 - 180 8 270.840023 -35.48831882 -35.47646305 0.001481971043 3.436593249e-14 0 6.077892819e-15 - 181 8 272.097792 -35.40526587 -35.3935225 0.00146792105 1.857030029e-14 0 3.276892646e-15 - 182 8 273.359449 -35.32156712 -35.31009264 0.0014343097 6.379851835e-14 0 1.011791923e-14 - 183 8 274.625 -35.23724076 -35.22614866 0.001386512788 2.766870349e-16 0 2.370788751e-17 - 184 8 275.894451 -35.15230619 -35.1417472 0.001319873319 2.31008404e-13 0 3.507813253e-14 - 185 8 274.625 -29.33006601 -29.35393013 0.002983014623 1.588675224e-14 0 2.34089319e-15 - 186 8 277.167808 -35.06678402 -35.05687287 0.001238893708 9.209742182e-15 0 1.207367539e-15 - 187 8 278.445077 -34.98069618 -34.9715572 0.001142372564 2.123202324e-14 0 3.352063997e-15 - 188 8 279.726264 -34.89406591 -34.8858121 0.001031725752 9.98500047e-14 0 1.592736359e-14 - 189 8 281.011375 -34.80691776 -34.799632 0.0009107201691 1.696214673e-14 0 2.835260961e-15 - 190 8 282.300416 -34.71927763 -34.71307221 0.0007756774032 2.731996947e-14 0 4.417111931e-15 - 191 8 283.593393 -34.63117268 -34.62612209 0.0006313231931 6.947562107e-17 0 7.083454194e-18 - 192 8 284.890312 -34.54263129 -34.53878034 0.000481368564 3.156317967e-14 0 5.787615757e-15 - 193 8 286.191179 -34.45368299 -34.45107583 0.0003258948033 3.035521125e-14 0 4.961525982e-15 - 194 8 287.496 -34.36435831 -34.36303293 0.0001656719046 2.005307212e-14 0 3.13428392e-15 - 195 8 288.804781 -34.27468862 -34.27464647 5.268915118e-06 2.211492124e-14 0 3.596515447e-15 - 196 8 287.496 -28.33047483 -28.35738967 0.003364354426 2.637681867e-14 0 3.756294602e-15 - 197 8 290.117528 -34.18470598 -34.18592693 0.0001526191604 1.325776282e-14 0 2.33045643e-15 - 198 8 291.434247 -34.09444284 -34.09689499 0.0003065193677 2.304883979e-12 0 2.562336555e-13 - 199 8 292.754944 -34.00393181 -34.00755617 0.0004530452213 3.558643672e-14 0 6.733401452e-15 - 200 8 294.079625 -33.91320534 -33.91794704 0.0005927126276 3.617713263e-14 0 5.895421593e-15 - 201 8 295.408296 -33.82229534 -33.82804203 0.0007183360785 7.131766316e-15 0 1.242098149e-15 - 202 8 296.740963 -33.7312328 -33.73788122 0.0008310524668 5.769684299e-14 0 9.690888138e-15 - 203 8 298.077632 -33.64004733 -33.64736294 0.0009144509823 4.081728773e-14 0 5.773376568e-15 - 204 8 299.418309 -33.54876671 -33.55659435 0.0009784547991 2.573628807e-14 0 4.540150807e-15 - 205 8 300.763 -33.45741637 -33.46561093 0.001024320017 2.207232376e-14 0 3.848773152e-15 - 206 8 302.111711 -33.36601887 -33.3743829 0.001045503305 4.270282903e-14 0 7.225412398e-15 - 207 8 300.763 -27.35586815 -27.37270755 0.00210492454 1.692935457e-14 0 3.127040981e-15 - 208 8 303.464448 -33.2745934 -33.28297289 0.0010474368 2.479290208e-14 0 3.836630088e-15 - 209 8 304.821217 -33.18315519 -33.19133336 0.001022271042 2.330229206e-15 0 3.476042515e-16 - 210 8 306.182024 -33.0917151 -33.09950342 0.0009735399662 2.386885572e-14 0 3.419456197e-15 - 211 8 307.546875 -33.00027909 -33.00751748 0.0009047991937 8.046536862e-16 0 1.100103804e-16 - 212 8 308.915776 -32.90884785 -32.91533251 0.0008105821364 4.31393871e-14 0 6.390703215e-15 - 213 8 310.288733 -32.81741654 -32.82301548 0.0006998669097 2.750239081e-14 0 4.053669293e-15 - 214 8 311.665752 -32.72597458 -32.73053126 0.0005695855103 3.197370425e-14 0 5.459396137e-15 - 215 8 313.046839 -32.63450561 -32.63790296 0.0004246691727 1.800155396e-14 0 2.671641301e-15 - 216 8 314.432 -32.5429877 -32.54515815 0.0002713064075 2.214545265e-14 0 3.487372428e-15 - 217 8 315.821241 -32.45139367 -32.45227645 0.0001103469048 1.326471441e-14 0 2.195999549e-15 - 218 8 314.432 -26.41476241 -26.40530829 0.001181765472 5.011525826e-15 0 7.239653304e-16 - 219 8 317.214568 -32.3596917 -32.35928901 5.033595741e-05 1.571255773e-15 0 1.933132474e-16 - 220 8 318.611987 -32.26784608 -32.26618801 0.0002072587466 2.653999371e-14 0 4.430556038e-15 - 221 8 320.013504 -32.17581832 -32.17302023 0.0003497607803 1.772015996e-14 0 2.731442392e-15 - 222 8 321.419125 -32.08356831 -32.07976201 0.0004757880486 2.45922355e-14 0 4.403236966e-15 - 223 8 322.828856 -31.99105578 -31.98643212 0.0005779574919 1.729429355e-14 0 3.001841849e-15 - 224 8 324.242703 -31.89824168 -31.89303281 0.0006511090923 2.051948747e-14 0 3.082345413e-15 - 225 8 325.660672 -31.80508971 -31.7995724 0.0006896640153 1.933857092e-14 0 3.295252509e-15 - 226 8 327.082769 -31.71156761 -31.70606552 0.0006877608565 1.83742112e-14 0 2.87262549e-15 - 227 8 328.509 -31.61764824 -31.61253519 0.0006391308965 1.735859184e-14 0 2.712828596e-15 - 228 8 329.939371 -31.52331032 -31.51893479 0.0005469415353 9.30246496e-16 0 1.232679813e-16 - 229 8 328.509 -25.49085569 -25.46097964 0.003734505787 1.041059858e-14 0 1.868474209e-15 - 230 8 331.373888 -31.4285387 -31.4253319 0.0004008494304 2.083477564e-14 0 2.711179872e-15 - 231 8 332.812557 -31.33332408 -31.33169244 0.0002039551674 2.381651892e-14 0 3.528318887e-15 - 232 8 334.255384 -31.23766242 -31.23803137 4.611827854e-05 1.837089913e-14 0 3.129252262e-15 - 233 8 335.702375 -31.14155388 -31.14436083 0.000350868433 1.657694532e-14 0 2.61720079e-15 - 234 8 337.153536 -31.04500168 -31.05068709 0.0007106757995 1.793670724e-14 0 3.178643462e-15 - 235 8 338.608873 -30.94801103 -30.95700452 0.001124186367 1.94063332e-14 0 2.758473061e-15 - 236 8 340.068392 -30.85058823 -30.86332188 0.001591705704 1.884303608e-15 0 2.424639737e-16 - 237 8 341.532099 -30.75274017 -30.7696645 0.002115541522 2.018995654e-14 0 3.22201565e-15 - 238 8 85.184 -6.917817151 -6.89948088 0.002292033859 9.727328218e-13 0 1.623307786e-13 - 239 8 91.125 -14.43696825 -14.49028692 0.006664833855 1.228791664e-13 0 1.980993204e-14 - 240 8 97.336 -20.6147222 -20.57465163 0.005008821647 1.267502578e-13 0 1.952893646e-14 - 241 8 103.823 -25.39404542 -25.39183412 0.0002764122104 1.385533302e-13 0 2.289928134e-14 - 242 8 106.496424 -10.11137727 -10.10117778 0.001274936309 2.476313267e-13 0 3.982144475e-14 - 243 8 107.171875 -10.82724497 -10.82503199 0.0002766219392 2.591036217e-13 0 4.414148445e-14 - 244 8 107.850176 -11.53159223 -11.53495144 0.0004199011833 3.535734942e-13 0 5.605701089e-14 - 245 8 108.531333 -12.22433859 -12.23116604 0.0008534314568 5.132955934e-13 0 8.538858278e-14 - 246 8 109.215352 -12.90538847 -12.91385694 0.001058559274 3.591078053e-13 0 6.021687778e-14 - 247 8 109.902239 -13.57463581 -13.58325688 0.001077633911 5.139089179e-13 0 8.226405668e-14 - 248 8 110.592 -14.23196982 -14.23951689 0.0009433836431 7.115883176e-13 0 1.136388437e-13 - 249 8 111.284641 -14.87728177 -14.88293767 0.0007069870491 4.165048243e-13 0 6.508971602e-14 - 250 8 110.592 -29.12285295 -29.14301897 0.002520752619 5.564677676e-13 0 9.61079402e-14 - 251 8 111.980168 -15.51047272 -15.51365959 0.0003983584106 2.274988739e-13 0 3.485406408e-14 - 252 8 112.678587 -16.13146182 -16.13191396 5.651729989e-05 4.498362255e-13 0 7.65857285e-14 - 253 8 113.379904 -16.74019475 -16.7378373 0.0002946807625 3.189137871e-13 0 5.459695196e-14 - 254 8 114.084125 -17.33665155 -17.33167358 0.0006222461975 4.983852481e-13 0 8.705883237e-14 - 255 8 114.791256 -17.92085309 -17.91364266 0.0009013039104 2.709882517e-13 0 4.496056305e-14 - 256 8 115.501303 -18.49286508 -18.48381583 0.001131156409 4.514550154e-13 0 7.738196658e-14 - 257 8 116.214272 -19.05279884 -19.04244391 0.00129436676 2.970741256e-13 0 5.082161543e-14 - 258 8 116.930169 -19.60080822 -19.58971605 0.001386521222 4.453170085e-13 0 7.484001844e-14 - 259 8 117.649 -20.13708265 -20.12573781 0.001418105252 4.278523804e-13 0 7.182911673e-14 - 260 8 118.370771 -20.6618374 -20.6507896 0.001380975369 2.866375719e-13 0 4.858208743e-14 - 261 8 117.649 -32.02301216 -32.00130598 0.002713271982 2.929707482e-14 0 3.70450496e-15 - 262 8 119.095488 -21.17530272 -21.16497388 0.001291105005 1.793076925e-13 0 2.768098251e-14 - 263 8 119.823157 -21.67771418 -21.66845698 0.001157150165 3.452167847e-13 0 5.245861615e-14 - 264 8 120.553784 -22.16930592 -22.16144572 0.0009825254333 4.200187325e-13 0 7.309546487e-14 - 265 8 121.287375 -22.65030709 -22.64405994 0.0007808943403 2.392678657e-13 0 4.123437702e-14 - 266 8 122.023936 -23.12094057 -23.1164565 0.0005605084925 5.463788117e-13 0 8.613191179e-14 - 267 8 122.763473 -23.58142263 -23.5788357 0.0003233667492 3.264755071e-13 0 5.875855358e-14 - 268 8 123.505992 -24.03196295 -24.0313324 7.881813661e-05 3.089417116e-13 0 5.113502214e-14 - 269 8 124.251499 -24.47276451 -24.47411204 0.0001684418325 2.086670756e-13 0 3.479970941e-14 + 2 4 100.2503986 -19.34119279 -19.33946215 0.0004326611879 0.06711672157 0.004696 0.01040891634 + 3 4 87.78666244 -18.97507078 -18.99216114 0.004272590246 0.0921948579 0.015096 0.01790247305 + 4 4 84.97085209 -18.74485578 -18.75980296 0.003736795403 0.1445652479 0.026416 0.0285296792 + 5 4 82.52133779 -18.48336398 -18.49408247 0.002679621564 0.204459569 0.036914 0.04029250893 + 6 4 80.35345611 -18.19667652 -18.20222587 0.001387336859 0.2609967925 0.055734 0.05282608186 + 7 4 78.40832856 -17.88702363 -17.88899513 0.0004928743307 0.3331404351 0.063452 0.06612221232 + 8 4 76.64099144 -17.5584741 -17.55730043 0.0002934176408 0.4032831914 0.080334 0.08066051764 + 9 4 75.04528905 -17.21835854 -17.2153404 0.0007545342183 0.5044230229 0.087346 0.09875170581 + 10 4 73.54481067 -16.85564361 -16.85354169 0.0005254799895 0.6206833374 0.104282 0.1209082138 + 11 4 95.10547773 -19.29849191 -19.30657301 0.002020274276 0.01107877122 0.007376 0.0006388833987 + 12 4 91.0912603 -19.16490969 -19.18005062 0.003785233211 0.04261952943 0.009042 0.008630599736 + 13 4 133.5525685 -17.87016662 -17.83772988 0.00810918539 0.06023506826 0.00984 0.01168970277 + 14 4 103.4647206 -19.30816075 -19.30159325 0.001641875814 0.08325884021 0.004756 0.01308430812 + 15 4 107.3699915 -19.20438939 -19.20780056 0.0008527912821 0.05045401328 0.000514 0.008330624503 + 16 4 112.3942784 -19.0449568 -19.02621709 0.004684928181 0.06542263844 0.00049 0.01083729791 + 17 4 119.5073443 -18.7116458 -18.68388388 0.00694047906 0.03149028764 0.005468 0.006171255461 + 18 8 125 -24.90402469 -24.90732287 0.0004122725924 2.120052354e-13 0 3.533631721e-14 + 19 8 125.751501 -25.32593152 -25.33111609 0.000648070627 1.855681908e-13 0 2.977248078e-14 + 20 8 125 -34.1306733 -34.11351114 0.00214526983 2.107129136e-14 0 3.234263281e-15 + 21 8 126.506008 -25.73866893 -25.74566406 0.0008743906955 3.068919123e-13 0 5.246728977e-14 + 22 8 127.263527 -26.14241366 -26.1510292 0.001076942689 4.443348898e-13 0 7.630007737e-14 + 23 8 128.024064 -26.53733606 -26.54747446 0.001267300611 3.650160727e-13 0 6.500355809e-14 + 24 8 128.787625 -26.92360021 -26.93512423 0.001440502614 2.360835421e-13 0 3.975523614e-14 + 25 8 129.554216 -27.30136406 -27.3140736 0.001588692672 3.658450198e-13 0 6.010007307e-14 + 26 8 130.323843 -27.67077954 -27.68445805 0.001709813913 1.712785934e-13 0 2.999452538e-14 + 27 8 131.096512 -28.03199274 -28.04644254 0.001806225048 1.533791492e-13 0 2.552587771e-14 + 28 8 131.872229 -28.38514408 -28.400158 0.001876739913 1.164238116e-13 0 2.002102188e-14 + 29 8 132.651 -28.7303685 -28.74572124 0.001919092806 2.893581151e-13 0 4.934941344e-14 + 30 8 133.432831 -29.06779564 -29.0832711 0.001934432199 1.391778701e-13 0 2.377727644e-14 + 31 8 132.651 -35.59602814 -35.60415475 0.001015826139 1.122420132e-13 0 1.753298217e-14 + 32 8 134.217728 -29.3975501 -29.41294262 0.001924065454 3.038656689e-13 0 4.987676938e-14 + 33 8 135.005697 -29.71975159 -29.73481243 0.001882604646 1.515014749e-13 0 2.575717417e-14 + 34 8 135.796744 -30.03451525 -30.04902687 0.001813952399 2.876096334e-13 0 4.718910448e-14 + 35 8 136.590875 -30.34195182 -30.35573414 0.001722790348 3.38400877e-13 0 5.85411349e-14 + 36 8 137.388096 -30.64216792 -30.65504269 0.001609346582 4.726965504e-13 0 8.307706375e-14 + 37 8 138.188413 -30.93526631 -30.94704781 0.001472687261 4.109208686e-13 0 6.826483823e-14 + 38 8 138.991832 -31.22134616 -31.23186179 0.001314453749 1.218514658e-13 0 2.031245542e-14 + 39 8 139.798359 -31.50050329 -31.50962505 0.001140220421 2.015321164e-13 0 3.149332647e-14 + 40 8 140.608 -31.77283045 -31.78044211 0.0009514570428 2.106780929e-13 0 3.373227623e-14 + 41 8 141.420761 -32.03841763 -32.04448224 0.0007580758701 3.291275771e-13 0 5.363764988e-14 + 42 8 140.608 -36.55772971 -36.57876366 0.002629243454 9.469273174e-14 0 1.522483356e-14 + 43 8 142.236648 -32.29735228 -32.30180778 0.0005569373789 2.195289666e-13 0 3.634130034e-14 + 44 8 143.055667 -32.54971961 -32.55240718 0.0003359460022 2.564620474e-13 0 4.091171846e-14 + 45 8 143.877824 -32.79560287 -32.79646907 0.0001082748383 1.388261422e-13 0 2.455905849e-14 + 46 8 144.703125 -33.0350836 -33.0341342 0.000118675575 8.878230772e-14 0 1.40350694e-14 + 47 8 145.531576 -33.26824192 -33.26546078 0.0003476429419 1.107578655e-13 0 1.813364274e-14 + 48 8 146.363183 -33.49515677 -33.4905808 0.0005719957242 1.124750174e-13 0 1.83973207e-14 + 49 8 147.197952 -33.71590615 -33.70959217 0.0007892472898 1.581120916e-13 0 2.577105196e-14 + 50 8 148.035889 -33.93056741 -33.92253789 0.001003690304 1.601498541e-13 0 2.389292468e-14 + 51 8 148.877 -34.13921746 -34.12960189 0.001201946146 1.299656777e-13 0 2.102484853e-14 + 52 8 149.721291 -34.34193297 -34.3308093 0.001390459219 2.114973405e-13 0 3.46759658e-14 + 53 8 148.877 -37.11337019 -37.12608044 0.001588781299 4.438547723e-14 0 6.519942956e-15 + 54 8 150.568768 -34.53879064 -34.52629014 0.001562562212 3.57767505e-13 0 5.77038417e-14 + 55 8 151.419437 -34.72986733 -34.71610965 0.001719709628 1.129431907e-13 0 1.711131237e-14 + 56 8 152.273304 -34.9152403 -34.90038699 0.001856663168 9.209632916e-14 0 1.458092906e-14 + 57 8 153.130375 -35.09498734 -35.07920914 0.001972275052 1.651847707e-13 0 2.654358215e-14 + 58 8 153.990656 -35.26918695 -35.25266839 0.002064820348 2.178540205e-13 0 3.863113533e-14 + 59 8 154.854153 -35.43791845 -35.42083938 0.002134883141 2.275918207e-13 0 3.872827984e-14 + 60 8 155.720872 -35.60126206 -35.58377308 0.002186122667 2.013056315e-13 0 3.199292683e-14 + 61 8 156.590819 -35.75929906 -35.74165769 0.002205171711 3.270916194e-13 0 5.238864897e-14 + 62 8 157.464 -35.9121118 -35.89454795 0.002195480918 1.566843717e-13 0 2.638630055e-14 + 63 8 158.340421 -36.05978373 -36.04247856 0.002163146364 1.471988685e-13 0 2.336556874e-14 + 64 8 157.464 -37.32735447 -37.32262953 0.0005906170637 3.985130574e-14 0 5.104321388e-15 + 65 8 159.220088 -36.20239947 -36.18557035 0.00210364029 1.763124698e-13 0 2.87964097e-14 + 66 8 160.103007 -36.34004476 -36.32389911 0.002018206127 5.697726866e-14 0 9.344377124e-15 + 67 8 160.989184 -36.47280642 -36.45752485 0.001910196485 1.975928454e-13 0 2.924975077e-14 + 68 8 161.878625 -36.60077232 -36.58655803 0.001776786564 1.555190252e-13 0 2.624289674e-14 + 69 8 162.771336 -36.72403126 -36.71102998 0.00162516042 1.412460708e-13 0 2.504940699e-14 + 70 8 163.667323 -36.84267287 -36.83107858 0.00144928636 2.003522571e-13 0 3.272844958e-14 + 71 8 164.566592 -36.95678745 -36.94671248 0.001259371456 2.802794912e-13 0 4.816517555e-14 + 72 8 165.469149 -37.06646582 -37.05803876 0.001053382772 1.501596136e-13 0 2.396925251e-14 + 73 8 166.375 -37.17179911 -37.16514204 0.0008321341323 5.511762558e-14 0 8.525587643e-15 + 74 8 167.284151 -37.27287855 -37.26803657 0.0006052473145 9.834232472e-14 0 1.762479052e-14 + 75 8 166.375 -37.24337005 -37.23643929 0.0008663449821 7.193383609e-14 0 9.097007751e-15 + 76 8 168.196608 -37.3697952 -37.36679872 0.0003745603949 1.247370278e-13 0 2.163547119e-14 + 77 8 169.112377 -37.46263974 -37.46157771 0.0001327534529 1.644603556e-13 0 2.518124598e-14 + 78 8 170.031464 -37.55150212 -37.55237754 0.0001094280476 1.000876217e-13 0 1.617918762e-14 + 79 8 170.953875 -37.63647131 -37.6392704 0.0003498868469 1.237283914e-13 0 2.00719071e-14 + 80 8 171.879616 -37.71763497 -37.72232209 0.0005858902543 1.1589855e-13 0 1.841351146e-14 + 81 8 172.808693 -37.79507914 -37.80157766 0.0008123150872 1.562897313e-13 0 2.502165142e-14 + 82 8 173.741112 -37.86888791 -37.87745843 0.001071315566 9.890270877e-14 0 1.448378454e-14 + 83 8 174.676879 -37.93914308 -37.94934999 0.001275863594 4.971171589e-14 0 7.433868336e-15 + 84 8 175.616 -38.00592389 -38.01765923 0.001466916916 2.357725957e-13 0 4.002816597e-14 + 85 8 176.558481 -38.06930668 -38.08244214 0.001641931917 9.399919782e-14 0 1.53233907e-14 + 86 8 175.616 -36.91159044 -36.92303918 0.0014310923 1.339836444e-13 0 2.427135868e-14 + 87 8 177.504328 -38.12936462 -38.14373382 0.001796150207 8.346269116e-14 0 1.405126016e-14 + 88 8 178.453547 -38.18616744 -38.20162048 0.001931630609 7.090560403e-14 0 1.097039126e-14 + 89 8 179.406144 -38.23978123 -38.25614712 0.00204573683 2.0462588e-13 0 3.108624469e-14 + 90 8 180.362125 -38.29026825 -38.30736293 0.002136834871 1.332582387e-13 0 2.197316403e-14 + 91 8 181.321496 -38.33768682 -38.35533434 0.002205940396 2.138344018e-13 0 3.67298784e-14 + 92 8 182.284263 -38.3820912 -38.40014053 0.002256166343 9.767720229e-14 0 1.706389659e-14 + 93 8 183.250432 -38.42353164 -38.44178079 0.002281143553 5.579154461e-14 0 9.012466699e-15 + 94 8 184.220009 -38.46205442 -38.48039501 0.002292573571 1.271642832e-13 0 2.144118216e-14 + 95 8 185.193 -38.497702 -38.51595497 0.002281621574 9.534022447e-14 0 1.486658019e-14 + 96 8 186.169411 -38.53051324 -38.54855587 0.00225532886 1.343761993e-13 0 2.300705922e-14 + 97 8 185.193 -36.40728171 -36.42582461 0.002317863018 3.728109844e-14 0 5.238184183e-15 + 98 8 187.149248 -38.56052374 -38.57822204 0.002212287058 1.210326629e-13 0 2.001177002e-14 + 99 8 188.132517 -38.58776624 -38.60507996 0.002164215247 1.827469955e-13 0 2.709002004e-14 + 100 8 189.119224 -38.61227107 -38.62911702 0.002105744085 1.11818836e-13 0 1.864538616e-14 + 101 8 190.109375 -38.63406676 -38.65037737 0.002038826527 4.734898438e-14 0 8.10983225e-15 + 102 8 191.102976 -38.65318065 -38.66895988 0.00197240398 4.766169611e-13 0 7.396340485e-14 + 103 8 192.100033 -38.66963957 -38.68491445 0.001909359901 3.949754638e-14 0 6.445365075e-15 + 104 8 193.100552 -38.68347056 -38.69826028 0.0018487148 6.030624548e-14 0 9.948928255e-15 + 105 8 194.104539 -38.69470157 -38.70903762 0.001792006038 9.213473725e-14 0 1.528927448e-14 + 106 8 195.112 -38.70336215 -38.71735037 0.001748527793 1.109561733e-13 0 1.686310235e-14 + 107 8 196.122941 -38.70948404 -38.72316577 0.001710215895 6.429045107e-14 0 1.149239847e-14 + 108 8 195.112 -35.7778757 -35.78277343 0.00061221655 2.431616332e-14 0 3.581646775e-15 + 109 8 197.137368 -38.71310172 -38.72661844 0.001689590126 5.158256025e-14 0 8.690964615e-15 + 110 8 198.155287 -38.7142527 -38.72767843 0.001678216549 6.295437039e-14 0 1.001296846e-14 + 111 8 199.176704 -38.71297772 -38.72640441 0.001678335766 1.486959607e-13 0 2.249314739e-14 + 112 8 200.201625 -38.70932072 -38.72284809 0.001690921727 7.483452632e-14 0 1.283796564e-14 + 113 8 201.230056 -38.70332849 -38.71708504 0.001719568745 7.139256276e-14 0 1.011472084e-14 + 114 8 202.262003 -38.69505027 -38.70909826 0.001755998973 6.964302642e-14 0 1.121769778e-14 + 115 8 203.297472 -38.68453702 -38.69896441 0.001803424077 1.020500203e-13 0 1.557006477e-14 + 116 8 204.336469 -38.67184068 -38.68669915 0.001857308565 9.935211667e-14 0 1.716416722e-14 + 117 8 205.379 -38.65701341 -38.67236985 0.001919555536 8.333501328e-14 0 1.49671038e-14 + 118 8 206.425071 -38.64010685 -38.65601166 0.001988100659 3.510246123e-14 0 6.352462501e-15 + 119 8 205.379 -35.04118028 -35.02683676 0.001792939447 5.615527816e-15 0 6.958062516e-16 + 120 8 207.474688 -38.62117171 -38.63763952 0.002058475908 6.191049403e-14 0 9.797560927e-15 + 121 8 208.527857 -38.60025741 -38.61729887 0.002130182498 4.810564452e-14 0 6.746513099e-15 + 122 8 209.584584 -38.57741206 -38.59504202 0.002203745201 3.945529953e-14 0 6.402572273e-15 + 123 8 210.644875 -38.55268252 -38.57091757 0.002279381049 3.772859434e-14 0 6.467852489e-15 + 124 8 211.708736 -38.52611453 -38.54483207 0.002339693042 8.68311853e-14 0 1.290685828e-14 + 125 8 212.776173 -38.49775274 -38.51692278 0.002396254899 3.451612793e-13 0 6.290533311e-14 + 126 8 213.847192 -38.46764082 -38.48723722 0.002449550179 4.41984402e-14 0 7.712912938e-15 + 127 8 214.921799 -38.4358214 -38.45580608 0.002498084944 1.269043508e-13 0 2.107469528e-14 + 128 8 216 -38.40233612 -38.422684 0.002543485334 5.178925639e-15 0 5.181042106e-16 + 129 8 217.081801 -38.36722559 -38.38786893 0.002580417895 6.979659645e-14 0 1.140349389e-14 + 130 8 216 -34.21158269 -34.18453509 0.003380949962 3.119928743e-14 0 4.049035345e-15 + 131 8 218.167208 -38.33052941 -38.35142959 0.002612522434 9.714451465e-17 0 8.67361738e-18 + 132 8 219.256227 -38.29228617 -38.31340288 0.002639588684 5.951022605e-14 0 9.329342854e-15 + 133 8 220.348864 -38.25253343 -38.27379064 0.002657151706 5.712469007e-14 0 9.946904411e-15 + 134 8 221.445125 -38.21130771 -38.2326318 0.002665511067 1.117880436e-13 0 1.878705524e-14 + 135 8 222.545016 -38.16864453 -38.18997547 0.002666367484 2.071965859e-13 0 3.870977613e-14 + 136 8 223.648543 -38.12457835 -38.14582587 0.002655939449 2.058408579e-16 0 2.197316403e-17 + 137 8 224.755712 -38.07914262 -38.10025273 0.00263876354 1.468138905e-13 0 2.651698305e-14 + 138 8 225.866529 -38.03236973 -38.05325723 0.002610937175 3.451317917e-13 0 5.350812386e-14 + 139 8 226.981 -37.98429105 -38.00487503 0.002572997512 9.348719405e-14 0 1.632837384e-14 + 140 8 228.099131 -37.9349369 -37.95513783 0.002525116488 4.463150068e-14 0 7.762309314e-15 + 141 8 226.981 -33.30623515 -33.27865849 0.003447082751 3.066484039e-14 0 3.719670099e-15 + 142 8 229.220928 -37.88433656 -37.90408137 0.002468100725 7.275703143e-14 0 1.291443804e-14 + 143 8 230.346397 -37.8325183 -37.85171281 0.002399313766 4.66192054e-14 0 6.945832798e-15 + 144 8 231.475544 -37.77950932 -37.79810848 0.002324894385 5.252166826e-14 0 8.808925811e-15 + 145 8 232.608375 -37.72533583 -37.74324741 0.002238947175 3.588132565e-14 0 5.677171696e-15 + 146 8 233.744896 -37.670023 -37.68719388 0.002146360408 2.113801663e-16 0 2.312964635e-17 + 147 8 234.885113 -37.61359498 -37.62994505 0.002043758624 3.926512526e-14 0 6.50290007e-15 + 148 8 236.029032 -37.55607495 -37.57155158 0.001934578684 2.313889636e-16 0 2.428612866e-17 + 149 8 237.176659 -37.49748509 -37.51201295 0.001815983009 7.050563351e-14 0 1.218816714e-14 + 150 8 238.328 -37.4378466 -37.45137883 0.001691528718 8.610722362e-14 0 1.480181718e-14 + 151 8 239.483061 -37.37717976 -37.38964471 0.001558118906 1.122677318e-13 0 1.849215225e-14 + 152 8 238.328 -32.34565431 -32.32877917 0.002109392889 5.347012123e-14 0 7.420001288e-15 + 153 8 240.641848 -37.3155039 -37.32690218 0.001424784768 1.282578933e-13 0 2.131049966e-14 + 154 8 241.804367 -37.25283747 -37.26310398 0.001283313566 1.755416734e-16 0 2.312964635e-17 + 155 8 242.970624 -37.18919804 -37.19829938 0.001137667388 1.269457894e-13 0 1.903916839e-14 + 156 8 244.140625 -37.12460235 -37.13249287 0.0009863152027 3.905555679e-16 0 3.469446952e-17 + 157 8 245.314376 -37.05906633 -37.06573351 0.0008333969247 5.477212815e-14 0 8.960424995e-15 + 158 8 246.491883 -36.99260518 -36.99800673 0.0006751932201 2.443436684e-16 0 2.891205793e-17 + 159 8 247.673152 -36.92523337 -36.92936808 0.0005168385399 5.486786255e-14 0 9.078386191e-15 + 160 8 248.858189 -36.85696471 -36.85984394 0.0003599036232 5.262621823e-14 0 9.020562075e-15 + 161 8 250.047 -36.78781241 -36.78941041 0.0001997499438 7.783706765e-14 0 1.266984203e-14 + 162 8 251.239591 -36.71778913 -36.7181241 4.187110571e-05 4.870181213e-14 0 7.541999432e-15 + 163 8 250.047 -31.3510836 -31.3503623 9.016217495e-05 1.569220498e-14 0 2.183565217e-15 + 164 8 252.435968 -36.64690705 -36.64599517 0.0001139850724 2.379336331e-13 0 3.776146063e-14 + 165 8 253.636137 -36.57517793 -36.57305178 0.00026576878 4.056560936e-14 0 7.317641863e-15 + 166 8 254.840104 -36.50261319 -36.49930427 0.000413614742 1.814593691e-13 0 2.581557653e-14 + 167 8 256.047875 -36.42922397 -36.42477099 0.0005566230344 1.022426573e-13 0 1.601352153e-14 + 168 8 257.259456 -36.35502125 -36.34947486 0.0006932991765 3.653506149e-14 0 6.150751205e-15 + 169 8 258.474853 -36.28001589 -36.27344512 0.0008213459657 3.73558748e-14 0 6.285192274e-15 + 170 8 259.694072 -36.20421873 -36.19668091 0.0009422270264 4.680769173e-14 0 7.939540229e-15 + 171 8 260.917119 -36.1276407 -36.11922297 0.001052215787 3.570650705e-14 0 6.676950659e-15 + 172 8 262.144 -36.0502929 -36.04105252 0.001155047317 3.164944978e-14 0 5.187690555e-15 + 173 8 263.374721 -35.9721867 -35.96224375 0.001242869229 2.373291208e-14 0 4.245446587e-15 + 174 8 262.144 -30.34107885 -30.35511573 0.00175461053 9.949895322e-15 0 1.499490413e-15 + 175 8 264.609288 -35.89333385 -35.88278096 0.001319111554 2.399980443e-14 0 4.296042688e-15 + 176 8 265.847707 -35.81374655 -35.80269997 0.001380823022 1.53288925e-13 0 2.661470581e-14 + 177 8 267.089984 -35.73343759 -35.72200298 0.001429326121 4.931196072e-14 0 8.483665159e-15 + 178 8 268.336125 -35.65242041 -35.6407125 0.001463488356 5.540145777e-14 0 9.575673587e-15 + 179 8 269.586136 -35.57070923 -35.55886015 0.001481134516 6.886729291e-14 0 9.846001329e-15 + 180 8 270.840023 -35.48831913 -35.47646305 0.001482009877 2.532194272e-14 0 4.016896769e-15 + 181 8 272.097792 -35.40526615 -35.3935225 0.001467956588 1.04347186e-14 0 1.733422433e-15 + 182 8 273.359449 -35.32156737 -35.31009264 0.001434341872 4.810403626e-14 0 8.166789004e-15 + 183 8 274.625 -35.23724099 -35.22614866 0.00138654154 1.570092459e-16 0 9.251858539e-18 + 184 8 275.894451 -35.15230639 -35.1417472 0.001319898604 4.509058799e-14 0 7.042688192e-15 + 185 8 274.625 -29.33006454 -29.35393013 0.002983199063 3.57676204e-14 0 5.310739806e-15 + 186 8 277.167808 -35.06678419 -35.05687287 0.001238915486 7.637055038e-15 0 1.12771482e-15 + 187 8 278.445077 -34.98069633 -34.9715572 0.001142390801 2.329455436e-14 0 3.108190788e-15 + 188 8 279.726264 -34.89406602 -34.8858121 0.001031740415 7.414847091e-14 0 1.186897802e-14 + 189 8 281.011375 -34.80691785 -34.799632 0.0009107312251 2.746830084e-14 0 5.106013991e-15 + 190 8 282.300416 -34.71927769 -34.71307221 0.0007756848171 2.745638995e-14 0 4.450722198e-15 + 191 8 283.593393 -34.63117271 -34.62612209 0.0006313269271 1.570092459e-16 0 9.251858539e-18 + 192 8 284.890312 -34.54263129 -34.53878034 0.000481368577 2.862476485e-14 0 4.862863584e-15 + 193 8 286.191179 -34.45368296 -34.45107583 0.0003258910512 5.265851305e-14 0 7.905424001e-15 + 194 8 287.496 -34.36435824 -34.36303293 0.0001656643411 1.662148733e-14 0 2.680509171e-15 + 195 8 288.804781 -34.27468853 -34.27464647 5.257493757e-06 5.214850899e-14 0 7.762742995e-15 + 196 8 287.496 -28.33047355 -28.35738967 0.003364515461 1.333290575e-14 0 1.868992272e-15 + 197 8 290.117528 -34.18470585 -34.18592693 0.0001526344838 3.029701906e-14 0 4.645155788e-15 + 198 8 291.434247 -34.09444268 -34.09689499 0.0003065386318 2.346379319e-12 0 2.589744825e-13 + 199 8 292.754944 -34.00393162 -34.00755617 0.0004530684547 2.190242114e-14 0 3.889105473e-15 + 200 8 294.079625 -33.91320512 -33.91794704 0.0005927398445 3.573916544e-14 0 4.989317697e-15 + 201 8 295.408296 -33.82229509 -33.82804203 0.0007183672728 1.411445588e-14 0 2.299701228e-15 + 202 8 296.740963 -33.73123252 -33.73788122 0.0008310876064 2.339234133e-14 0 3.838653932e-15 + 203 8 298.077632 -33.64004702 -33.64736294 0.0009144900027 7.270157167e-14 0 1.328313906e-14 + 204 8 299.418309 -33.54876637 -33.55659435 0.0009784975969 2.531275734e-14 0 4.076509818e-15 + 205 8 300.763 -33.457416 -33.46561093 0.001024366444 2.022302224e-14 0 3.487408568e-15 + 206 8 302.111711 -33.36601847 -33.3743829 0.00104555316 3.71540055e-14 0 5.922436297e-15 + 207 8 300.763 -27.3558672 -27.37270755 0.002105043639 6.801455845e-15 0 1.068875406e-15 + 208 8 303.464448 -33.27459297 -33.28297289 0.001047489826 2.894496873e-14 0 4.739788567e-15 + 209 8 304.821217 -33.18315474 -33.19133336 0.001022326921 3.259815066e-15 0 5.348911418e-16 + 210 8 306.182024 -33.09171463 -33.09950342 0.000973598312 1.987655439e-14 0 3.029830076e-15 + 211 8 307.546875 -33.0002786 -33.00751748 0.0009048595549 5.724272058e-16 0 7.372574773e-17 + 212 8 308.915776 -32.90884736 -32.91533251 0.0008106439924 2.969336915e-14 0 4.270338062e-15 + 213 8 310.288733 -32.81741604 -32.82301548 0.0006999296728 3.638078291e-14 0 5.845290795e-15 + 214 8 311.665752 -32.72597407 -32.73053126 0.0005696485291 3.554285564e-14 0 5.735424975e-15 + 215 8 313.046839 -32.63450511 -32.63790296 0.0004247317369 1.920360169e-14 0 3.071617035e-15 + 216 8 314.432 -32.54298721 -32.54515815 0.0002713677551 2.206421661e-14 0 3.047227003e-15 + 217 8 315.821241 -32.4513932 -32.45227645 0.0001104062309 1.696693749e-14 0 2.950952109e-15 + 218 8 314.432 -26.41476214 -26.40530829 0.001181731704 8.499993976e-15 0 1.059330411e-15 + 219 8 317.214568 -32.35969125 -32.35928901 5.027948983e-05 8.683430364e-16 0 9.295226625e-17 + 220 8 318.611987 -32.26784566 -32.26618801 0.0002072059961 2.710250122e-14 0 4.492425583e-15 + 221 8 320.013504 -32.17581793 -32.17302023 0.000349712615 1.771873954e-14 0 2.938924806e-15 + 222 8 321.419125 -32.08356797 -32.07976201 0.0004757453347 3.125763876e-14 0 5.322310631e-15 + 223 8 322.828856 -31.99105549 -31.98643212 0.0005779210837 2.095383931e-14 0 3.222980693e-15 + 224 8 324.242703 -31.89824145 -31.89303281 0.0006510798232 2.56159825e-14 0 3.895179546e-15 + 225 8 325.660672 -31.80508954 -31.7995724 0.0006896426916 1.875853974e-14 0 3.20064627e-15 + 226 8 327.082769 -31.71156751 -31.70606552 0.0006877482544 1.36470958e-14 0 2.239319284e-15 + 227 8 328.509 -31.61764821 -31.61253519 0.0006391277609 2.652773658e-14 0 4.789031251e-15 + 228 8 329.939371 -31.52331038 -31.51893479 0.0005469485826 1.284542182e-15 0 1.866450864e-16 + 229 8 328.509 -25.49085762 -25.46097964 0.003734747468 1.534653847e-14 0 2.988530214e-15 + 230 8 331.373888 -31.42853884 -31.4253319 0.0004008673531 2.05548609e-14 0 3.591261645e-15 + 231 8 332.812557 -31.33332432 -31.33169244 0.0002039846397 2.70987135e-14 0 3.897203359e-15 + 232 8 334.255384 -31.23766276 -31.23803137 4.607659399e-05 1.894219518e-14 0 3.330171002e-15 + 233 8 335.702375 -31.14155432 -31.14436083 0.0003508138795 9.535431147e-15 0 1.604603333e-15 + 234 8 337.153536 -31.04500223 -31.05068709 0.0007106077219 2.31834593e-14 0 3.821042989e-15 + 235 8 338.608873 -30.94801169 -30.95700452 0.001124104108 1.67181359e-14 0 2.393068822e-15 + 236 8 340.068392 -30.85058901 -30.86332188 0.001591608606 1.326796759e-15 0 2.320297375e-16 + 237 8 341.532099 -30.75274107 -30.7696645 0.002115428921 1.711505543e-14 0 2.629317174e-15 + 238 8 85.184 -6.91781874 -6.89948088 0.002292232518 6.062844144e-13 0 1.069894374e-13 + 239 8 91.125 -14.4369629 -14.49028692 0.006665502722 6.570926909e-14 0 8.974079527e-15 + 240 8 97.336 -20.61472513 -20.57465163 0.005009187374 1.541506384e-13 0 2.276862626e-14 + 241 8 103.823 -25.39405133 -25.39183412 0.00027715116 1.714429587e-13 0 2.876404916e-14 + 242 8 106.496424 -10.11137872 -10.10117778 0.001275117386 3.50156475e-13 0 5.365673184e-14 + 243 8 107.171875 -10.82724647 -10.82503199 0.0002768093864 1.796789613e-13 0 3.026080544e-14 + 244 8 107.850176 -11.53159366 -11.53495144 0.0004197227736 4.009486356e-13 0 6.738591167e-14 + 245 8 108.531333 -12.22433983 -12.23116604 0.0008532764122 5.039310433e-13 0 8.115094245e-14 + 246 8 109.215352 -12.90538942 -12.91385694 0.001058440046 5.293258224e-13 0 9.104840724e-14 + 247 8 109.902239 -13.5746364 -13.58325688 0.001077560422 4.187060782e-13 0 7.106410368e-14 + 248 8 110.592 -14.23196999 -14.23951689 0.0009433627983 5.761754402e-13 0 9.126756064e-14 + 249 8 111.284641 -14.87728149 -14.88293767 0.0007070224316 4.215786774e-13 0 6.742870151e-14 + 250 8 110.592 -29.12285109 -29.14301897 0.002520984578 4.734798814e-13 0 9.362798312e-14 + 251 8 111.980168 -15.51047199 -15.51365959 0.0003984501844 2.968979096e-13 0 4.694508671e-14 + 252 8 112.678587 -16.13146066 -16.13191396 5.666232307e-05 5.547563893e-13 0 9.89856345e-14 + 253 8 113.379904 -16.74019321 -16.7378373 0.0002944886148 2.834106387e-13 0 4.76389761e-14 + 254 8 114.084125 -17.3366497 -17.33167358 0.0006220155195 4.21587897e-13 0 7.079348681e-14 + 255 8 114.791256 -17.92085102 -17.91364266 0.0009010450975 3.729284003e-13 0 6.771782209e-14 + 256 8 115.501303 -18.49286288 -18.48381583 0.001130880891 4.648654953e-13 0 7.574901354e-14 + 257 8 116.214272 -19.0527966 -19.04244391 0.001294086215 3.292879254e-13 0 5.488954199e-14 + 258 8 116.930169 -19.60080602 -19.58971605 0.001386246836 3.850707147e-13 0 6.099865983e-14 + 259 8 117.649 -20.13708059 -20.12573781 0.001417847131 3.289284989e-13 0 4.895331825e-14 + 260 8 118.370771 -20.66183554 -20.6507896 0.001380742126 2.535487533e-13 0 3.824140079e-14 + 261 8 117.649 -32.02300608 -32.00130598 0.002712512827 3.874663669e-14 0 6.256966081e-15 + 262 8 119.095488 -21.17530111 -21.16497388 0.001290903566 2.125979266e-13 0 3.4434261e-14 + 263 8 119.823157 -21.67771287 -21.66845698 0.001156985748 3.804940913e-13 0 6.542451766e-14 + 264 8 120.553784 -22.16930493 -22.16144572 0.000982401647 3.990974066e-13 0 6.578707486e-14 + 265 8 121.287375 -22.65030645 -22.64405994 0.0007808133394 2.212756636e-13 0 3.890522164e-14 + 266 8 122.023936 -23.12094027 -23.1164565 0.000560471146 3.262720311e-13 0 5.239963556e-14 + 267 8 122.763473 -23.58142268 -23.5788357 0.0003233728012 4.553300312e-13 0 7.597221463e-14 + 268 8 123.505992 -24.03196333 -24.0313324 7.886635967e-05 4.175910148e-13 0 6.208690969e-14 + 269 8 124.251499 -24.47276521 -24.47411204 0.0001683534951 2.392421678e-13 0 3.637252536e-14 # Shear.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 270 8 200.201625 -17.79471429 -17.80095971 0.000780676998 34.93477521 34.86621731 0.03190914063 - 271 8 200.201625 -18.68131023 -18.68039145 0.000114847841 31.08996178 31.10971303 0.003740494634 - 272 8 200.201625 -18.74685752 -18.74847294 0.0002019271788 30.88282142 30.87108939 0.003456478837 - 273 8 200.201625 -18.65917042 -18.66050137 0.0001663689648 31.37020992 31.34839688 0.009203504359 - 274 8 200.201625 -17.73748574 -17.72226746 0.001902285438 35.40937173 35.4991231 0.01420837172 - 275 8 200.201625 -18.610003 -18.61280191 0.0003498640165 31.47877009 31.47627702 0.002761248557 - 276 8 200.201625 -18.77766109 -18.77926611 0.0002006278251 30.77405825 30.75201265 0.004214606679 - 277 8 200.201625 -18.79982672 -18.80113601 0.0001636608338 30.743921 30.70416935 0.006517923228 - 278 8 200.201625 -18.58554414 -18.58622087 8.459156242e-05 31.52253348 31.5380751 0.004536988386 - 279 8 200.201625 -18.78245891 -18.78332932 0.0001088014683 30.69358104 30.68923945 0.002368530986 - 280 8 200.201625 -18.40542282 -18.40404938 0.0001716805235 32.51640923 32.52382115 0.008548277568 - 281 8 200.201625 -18.74365964 -18.74540916 0.0002186901769 30.94868239 30.92452189 0.006196138967 - 282 8 200.201625 -18.73341031 -18.73534983 0.0002424404561 31.00440841 30.97910612 0.007054536992 - 283 8 200.201625 -18.81192341 -18.8134127 0.0001861617079 30.70469488 30.65993833 0.005915631407 - 284 8 200.201625 -18.41561899 -18.41797991 0.0002951147155 32.38543522 32.38768122 0.003707460316 - 285 8 200.201625 -18.5317211 -18.53413003 0.0003011163041 31.8767818 31.87155042 0.005322793137 - 286 8 200.201625 -18.66871033 -18.66826987 5.505770729e-05 31.15085834 31.16861455 0.003446438448 - 287 8 200.201625 -18.60630673 -18.60668646 4.746582857e-05 31.63811981 31.62081008 0.01069507317 - 288 8 200.201625 -18.78703588 -18.78856529 0.0001911757436 30.74769271 30.72095906 0.004614612028 - 289 8 200.201625 -18.75601808 -18.75078927 0.00065360096 30.72887958 30.76438387 0.005059010188 - 290 8 200.201625 -17.7129675 -17.6965478 0.002052462316 35.51566886 35.60991003 0.01466783463 - 291 8 200.201625 -18.80600947 -18.80734294 0.0001666837627 30.6992936 30.66240229 0.005083869439 - 292 8 200.201625 -18.44027679 -18.44403239 0.0004694495274 32.20593729 32.21047876 0.003008115695 - 293 8 200.201625 -18.76046874 -18.75459744 0.0007339122908 30.70667609 30.74413719 0.005271205743 - 294 8 200.201625 -18.79472302 -18.79627044 0.0001934276006 30.74356896 30.70910318 0.005839215353 - 295 8 200.201625 -18.60047878 -18.60324612 0.0003459175386 31.52369649 31.52149145 0.002816055441 - 296 8 200.201625 -18.77639315 -18.77797969 0.000198317228 30.79719196 30.77105182 0.005169909106 - 297 8 200.201625 -17.9934094 -17.98503897 0.001046303772 34.31095944 34.36653327 0.01164142146 - 298 8 200.201625 -18.37173159 -18.37037378 0.000169726467 32.43823789 32.44728299 0.01375907849 - 299 8 200.201625 -17.92082402 -17.92840077 0.000947094287 34.42098575 34.39992976 0.01884648792 - 300 8 200.201625 -18.71139478 -18.70860148 0.000349162986 30.94162077 30.96851628 0.004753733931 - 301 8 200.201625 -18.61740104 -18.62007006 0.0003336280148 31.44098398 31.4396675 0.002580469146 - 302 8 200.201625 -18.79038124 -18.79181491 0.0001792088566 30.77171805 30.73621055 0.00650554252 - 303 8 200.201625 -17.48896212 -17.46686581 0.002762039359 36.45188656 36.57228469 0.01586700396 - 304 8 200.201625 -18.3155742 -18.31273123 0.0003553717886 32.91518503 32.93362227 0.008955186133 - 305 8 200.201625 -18.68575503 -18.68749049 0.0002169321122 31.22425654 31.20308311 0.007750116932 - 306 8 200.201625 -18.78061262 -18.78234842 0.0002169750351 30.7847707 30.75647741 0.005536338288 - 307 8 200.201625 -18.60943939 -18.61129142 0.0002315039113 31.55614966 31.54266348 0.007129815247 - 308 8 200.201625 -18.53119211 -18.52820447 0.0003734555139 31.73391903 31.75743244 0.01012165258 - 309 8 200.201625 -18.7738724 -18.77505826 0.0001482329912 30.7411302 30.73398918 0.002732781337 - 310 8 200.201625 -18.58067063 -18.57500616 0.0007080588715 31.50538645 31.53640779 0.0106653697 - 311 8 200.201625 -18.55145765 -18.55015461 0.0001628799182 31.65380474 31.67509141 0.007981447138 - 312 8 200.201625 -18.37653333 -18.37420108 0.0002915313536 32.65950337 32.67186311 0.008985768418 - 313 8 200.201625 -18.71583881 -18.7179035 0.0002580856638 31.03272264 31.01949294 0.00420763152 - 314 8 200.201625 -18.58381547 -18.58658856 0.0003466368434 31.60629121 31.60336662 0.003039979339 - 315 8 200.201625 -18.77610861 -18.77718203 0.0001341777735 30.72282421 30.71814784 0.00242551007 - 316 8 200.201625 -18.7579646 -18.75225185 0.0007140940467 30.71865624 30.75561682 0.005165023518 - 317 8 200.201625 -18.77335693 -18.77487112 0.0001892731906 30.77404431 30.75754523 0.003733439372 - 318 8 200.201625 -18.7240581 -18.71489311 0.001145623692 30.85621668 30.90256808 0.008301575133 - 319 8 200.201625 -18.70631787 -18.70510716 0.0001513392728 30.97998669 30.99982205 0.003063329279 - 320 8 200.201625 -18.8118367 -18.81319946 0.000170345152 30.70731407 30.662448 0.006095532199 - 321 8 200.201625 -18.718788 -18.72005006 0.00015775701 31.12952988 31.09704221 0.01002244723 - 322 8 200.201625 -18.79162102 -18.79330401 0.0002103743358 30.69661757 30.67688332 0.003966582586 - 323 8 200.201625 -18.52725227 -18.52778204 6.622159441e-05 31.96417252 31.95690629 0.009161930589 - 324 8 200.201625 -18.6688939 -18.67017106 0.0001596455592 31.33112272 31.30774889 0.009375926019 - 325 8 200.201625 -18.3153962 -18.31454982 0.0001057973448 32.68571784 32.68887063 0.01515603374 - 326 8 200.201625 -18.25492647 -18.25209125 0.0003544028017 33.16939425 33.19261114 0.008783522234 - 327 8 200.201625 -18.2641346 -18.26131527 0.0003524158559 33.13205667 33.15470979 0.008909186979 - 328 8 200.201625 -18.24007523 -18.23576264 0.0005390732084 33.25275952 33.28122576 0.01027392402 - 329 8 200.201625 -18.57665965 -18.57834149 0.0002102297531 31.57566569 31.58679659 0.00307899856 - 330 8 200.201625 -18.0882226 -18.08078438 0.0009297769784 33.91362394 33.96153029 0.01194284712 - 331 8 200.201625 -18.15965004 -18.1541524 0.0006872052861 33.59878186 33.63615606 0.01079209289 - 332 8 200.201625 -18.80661963 -18.80812943 0.00018872475 30.70053525 30.66226658 0.005174625061 - 333 8 200.201625 -18.46033085 -18.45862654 0.0002130389111 32.05073555 32.06781818 0.01112867631 - 334 8 200.201625 -18.73243289 -18.7335534 0.0001400632911 31.06929635 31.03524619 0.009802324909 - 335 8 200.201625 -18.75269416 -18.7539424 0.0001560298114 30.83061704 30.82626173 0.002471743379 - 336 8 200.201625 -18.53046841 -18.53130782 0.0001049263894 31.9374137 31.93006002 0.008521753487 - 337 8 200.201625 -18.74204457 -18.7439547 0.0002387664447 30.9524984 30.92891554 0.00607764811 - 338 8 200.201625 -18.7665218 -18.76303401 0.00043597323 30.69294511 30.72149267 0.003611657898 - 339 8 200.201625 -18.43371728 -18.4360942 0.0002971144529 32.30744058 32.30814542 0.003830893703 - 340 8 200.201625 -18.78218402 -18.78367204 0.000186002733 30.77701412 30.74912507 0.005222866972 - 341 8 200.201625 -18.79078245 -18.79244275 0.0002075369642 30.73755355 30.70862765 0.004923333276 - 342 8 200.201625 -18.29590831 -18.29577447 1.67305315e-05 32.95114108 32.96461268 0.005739068568 - 343 8 200.201625 -18.73699201 -18.73895195 0.0002449923934 30.98694254 30.96153909 0.006931951848 - 344 8 200.201625 -18.69166894 -18.6904893 0.0001474545002 31.04226381 31.06287081 0.003759996309 - 345 8 200.201625 -18.33823458 -18.34245514 0.0005275700442 32.67607529 32.68013891 0.003702143568 - 346 8 200.201625 -18.81117324 -18.81259133 0.0001772608136 30.70204505 30.65860384 0.005525059788 - 347 8 200.201625 -18.7815753 -18.78237822 0.0001003648013 30.69309041 30.6903958 0.002166806307 - 348 8 200.201625 -18.63535415 -18.63785271 0.0003123197606 31.39303077 31.38434601 0.004271968099 - 349 8 200.201625 -17.97637127 -17.96935603 0.0008769052212 34.36710822 34.41867543 0.009993624349 - 350 8 200.201625 -18.21251746 -18.21701939 0.000562741807 33.22500876 33.23095042 0.00491100548 - 351 8 200.201625 -18.79785536 -18.79944176 0.000198299474 30.70066385 30.6722835 0.004605598768 - 352 8 200.201625 -17.79089161 -17.79759717 0.0008381951381 34.9520544 34.88650965 0.0310566358 - 353 8 200.201625 -18.75483535 -18.75020027 0.0005793852661 30.73868171 30.77170688 0.004735523657 - 354 8 200.201625 -18.75607891 -18.74299885 0.001635007902 30.70094199 30.75814585 0.01075675063 - 355 8 200.201625 -18.66878394 -18.66399993 0.000598000781 31.11767344 31.15107427 0.007531767784 - 356 8 200.201625 -18.81232585 -18.81376554 0.0001799615728 30.70368047 30.65881666 0.005851387113 - 357 8 200.201625 -18.70149612 -18.69316334 0.001041597133 30.95879782 31.00233788 0.008711737179 - 358 8 200.201625 -17.63061453 -17.6399728 0.001169784292 35.63120775 35.54302363 0.03808822646 - 359 8 200.201625 -18.79173678 -18.79301852 0.0001602172095 30.79878991 30.75699261 0.007987913752 - 360 8 200.201625 -17.84057153 -17.82732118 0.001656293372 34.97623266 35.05515663 0.01399253301 - 361 8 200.201625 -18.80542506 -18.80699389 0.0001961033099 30.70167647 30.66435337 0.005131076861 - 362 8 200.201625 -18.47343535 -18.47479948 0.0001705167192 32.0133727 32.02656356 0.007283855081 - 363 8 200.201625 -18.7732418 -18.77478411 0.0001927887946 30.7644885 30.75076917 0.003471996558 - 364 8 200.201625 -18.75928718 -18.76082939 0.0001927760671 30.92073722 30.8870055 0.008103710053 - 365 8 200.201625 -18.67567587 -18.67696621 0.0001612925954 31.14801441 31.15491253 0.002345835109 - 366 8 200.201625 -18.4935243 -18.49616665 0.0003302935027 32.02977573 32.02831481 0.00378656047 - 367 8 200.201625 -18.68344891 -18.68542851 0.0002474494654 31.21676892 31.19821303 0.006653399638 - 368 8 200.201625 -18.72163134 -18.72335907 0.0002159658654 30.97466153 30.97010729 0.002607037059 - 369 8 200.201625 -18.76323002 -18.76448698 0.0001571198205 30.78394157 30.77889664 0.002529555983 - 370 8 200.201625 -18.71012131 -18.71230841 0.0002733879819 31.06476515 31.05039833 0.004869824632 - 371 8 200.201625 -18.41172981 -18.41091728 0.0001015658004 32.47908047 32.48491841 0.008168921671 - 372 8 200.201625 -18.75556452 -18.75682973 0.0001581517656 30.81782329 30.81325815 0.00248863635 - 373 8 200.201625 -17.93912399 -17.94657606 0.0009315085415 34.35344312 34.34024531 0.01646963812 - 374 8 200.201625 -18.69945954 -18.70156293 0.0002629237992 31.1116357 31.09822538 0.004614270075 - 375 8 200.201625 -18.54013568 -18.54065233 6.458110042e-05 31.91139376 31.90258588 0.009474477106 - 376 8 200.201625 -17.77248322 -17.75809166 0.001798945265 35.26127126 35.34678274 0.01399353077 - 377 8 200.201625 -18.4671877 -18.46796327 9.694573386e-05 32.21104587 32.20974735 0.007630723201 - 378 8 200.201625 -18.54624121 -18.54770762 0.0001833006751 31.84733515 31.83919545 0.007501764393 - 379 8 200.201625 -18.68141275 -18.68245573 0.0001303722297 31.29006417 31.26362036 0.01001716207 - 380 8 200.201625 -18.70036849 -18.70232185 0.0002441703452 31.13450217 31.11596503 0.006362575465 - 381 8 200.201625 -18.69410751 -18.6952961 0.0001485732478 31.06933397 31.07498893 0.002209125013 - 382 8 200.201625 -18.70308761 -18.70410237 0.0001268445825 31.19434226 31.16503451 0.009889065329 - 383 8 200.201625 -17.63871818 -17.64876551 0.001255916562 35.61713513 35.57471684 0.02762663857 - 384 8 200.201625 -18.26670494 -18.26877384 0.0002586128106 32.90908795 32.90861979 0.0138163847 - 385 8 200.201625 -18.43874814 -18.44239522 0.000455884933 32.21297213 32.21770238 0.003039790976 - 386 8 200.201625 -18.49389316 -18.49310999 9.789569048e-05 32.13893476 32.13635013 0.01014938813 - 387 8 200.201625 -17.72410328 -17.73330976 0.001150810455 35.25843308 35.2240878 0.02450582442 - 388 8 200.201625 -18.72050077 -18.72240731 0.0002383172925 31.04139822 31.02175449 0.006048600819 - 389 8 200.201625 -18.43155531 -18.43545377 0.000487307197 32.24821155 32.25222723 0.003033435763 - 390 8 200.201625 -18.14281279 -18.13656392 0.0007811090836 33.67831948 33.71950341 0.01149203152 - 391 8 200.201625 -18.25982877 -18.25564709 0.0005227096876 33.16971409 33.19650807 0.01030057878 - 392 8 200.201625 -17.82964986 -17.83556042 0.000738820405 34.78677693 34.72589843 0.02963312387 - 393 8 200.201625 -18.76830721 -18.76968583 0.0001723280754 30.88307742 30.84783219 0.007885019703 - 394 8 200.201625 -18.79492554 -18.79665676 0.0002164029639 30.69882134 30.67419428 0.004350752995 - 395 8 200.201625 -18.3162107 -18.31590836 3.779199493e-05 32.87189939 32.88449413 0.006286265725 - 396 8 200.201625 -18.77263551 -18.77376553 0.0001412531154 30.73583245 30.73213531 0.002326590291 - 397 8 200.201625 -18.52422998 -18.52700698 0.0003471254342 31.89876456 31.89467197 0.004547120348 - 398 8 200.201625 -18.80250837 -18.80405955 0.0001938975921 30.71564602 30.67859201 0.005497502375 - 399 8 200.201625 -18.62780659 -18.63022467 0.0003022596469 31.39809454 31.39604338 0.002667132395 - 400 8 200.201625 -18.56594918 -18.56593522 1.744925961e-06 31.81703373 31.80522202 0.01052190793 - 401 8 200.201625 -18.7591433 -18.7540651 0.000634774763 30.7156744 30.75059105 0.004832465756 - 402 8 200.201625 -18.6059663 -18.60657675 7.630646545e-05 31.435896 31.45079872 0.003798639128 - 403 8 200.201625 -18.79374507 -18.79516598 0.0001776134432 30.69745331 30.67537097 0.00414341293 - 404 8 200.201625 -18.31979582 -18.31625635 0.0004424332332 32.9098015 32.92969527 0.009747955686 - 405 8 200.201625 -18.6216126 -18.62218809 7.193595379e-05 31.56918611 31.54975296 0.01070035406 - 406 8 200.201625 -17.7341393 -17.74190222 0.0009703646735 35.19405799 35.12280232 0.03287761129 - 407 8 200.201625 -18.57533728 -18.5778669 0.0003162029499 31.68206429 31.67345633 0.005419248848 - 408 8 200.201625 -18.75651884 -18.75505313 0.0001832134868 30.75527156 30.77433295 0.00307125395 - 409 8 200.201625 -18.33916272 -18.33870261 5.751435176e-05 32.77407605 32.78524675 0.006334781919 - 410 8 200.201625 -18.74511398 -18.74145732 0.0004570821227 30.78725706 30.81679883 0.004463035204 - 411 8 200.201625 -18.66736262 -18.66922438 0.0002327197451 31.31160545 31.29091084 0.008026213661 - 412 8 200.201625 -18.79189574 -18.79326129 0.0001706940494 30.78694432 30.74660231 0.007435931618 - 413 8 200.201625 -18.18749088 -18.18331241 0.0005223092516 33.46629573 33.49774409 0.009607466502 - 414 8 200.201625 -18.41997189 -18.42218258 0.0002763361293 32.37564029 32.37742266 0.004453949704 - 415 8 200.201625 -17.62980316 -17.6117973 0.002250732577 35.8615335 35.96382909 0.01460047809 - 416 8 200.201625 -18.7607385 -18.76227085 0.0001915435576 30.90051335 30.86930477 0.007398351398 - 417 8 200.201625 -18.72949008 -18.7265579 0.00036652253 30.86249557 30.8891889 0.004294310975 - 418 8 200.201625 -18.76840718 -18.7685133 1.326511328e-05 30.73006416 30.73653279 0.002241901176 - 419 8 200.201625 -18.37458414 -18.37588222 0.0001622603887 32.43931592 32.44792064 0.01083456166 - 420 8 200.201625 -18.7401007 -18.74186806 0.0002209194773 30.97094887 30.94582142 0.006586810012 - 421 8 200.201625 -18.6165457 -18.60947674 0.0008836197355 31.34126322 31.37718999 0.01056210197 - 422 8 200.201625 -18.37990618 -18.37862569 0.0001600611941 32.62603081 32.63570634 0.008162979412 - 423 8 200.201625 -18.72740333 -18.72939625 0.0002491152871 30.95668304 30.94902395 0.002973044263 - 424 8 200.201625 -18.77052948 -18.77139949 0.0001087517462 30.74349158 30.74113259 0.002169182321 - 425 8 200.201625 -18.71500917 -18.71713735 0.0002660219085 31.04285916 31.02825046 0.004829792897 - 426 8 200.201625 -18.65197812 -18.65442505 0.0003058668014 31.33556549 31.32262916 0.005455984334 - 427 8 200.201625 -18.18884382 -18.18875211 1.146420745e-05 33.23590461 33.22208863 0.01915299609 - 428 8 200.201625 -18.7859779 -18.78745411 0.0001845257215 30.7162881 30.69908838 0.003752608953 - 429 8 200.201625 -18.55841848 -18.55912984 8.891943717e-05 31.8262533 31.81551763 0.009369820189 - 430 8 200.201625 -18.76160929 -18.76334394 0.0002168309862 30.86598936 30.84069904 0.005893006397 - 431 8 200.201625 -18.71535991 -18.71479286 7.088135382e-05 30.94722642 30.96317402 0.002869604383 - 432 8 200.201625 -17.92901857 -17.93603642 0.0008772316901 34.4116616 34.40578313 0.01452408145 - 433 8 200.201625 -18.6275475 -18.6206866 0.0008576128434 31.29271573 31.3290308 0.01013000848 - 434 8 200.201625 -17.92549592 -17.93081234 0.0006645527181 34.37873196 34.33552317 0.02441224861 - 435 8 200.201625 -17.46706373 -17.44432291 0.00284260192 36.54280676 36.6652175 0.0164162792 - 436 8 200.201625 -18.79464903 -18.79630926 0.0002075292859 30.70938385 30.68254484 0.004514450549 - 437 8 200.201625 -17.92014957 -17.92317595 0.0003782975488 34.39699762 34.34133084 0.02817278658 - 438 8 200.201625 -18.66305746 -18.66436098 0.0001629401385 31.35537696 31.33285431 0.009313392969 - 439 8 200.201625 -17.60094497 -17.61169923 0.001344283028 35.7607078 35.68593966 0.0345619983 - 440 8 200.201625 -18.8122042 -18.81370198 0.0001872221 30.70320572 30.65843981 0.005798228301 - 441 8 200.201625 -18.75601396 -18.73813685 0.002234638769 30.69324927 30.75983264 0.01379047315 - 442 8 200.201625 -18.37956385 -18.38322679 0.0004578672313 32.44481636 32.45126966 0.0064770535 - 443 8 200.201625 -18.8043035 -18.80577552 0.0001840019821 30.71500204 30.67625814 0.005691394082 - 444 8 200.201625 -18.47663999 -18.47475705 0.0002353670839 31.97754427 31.9959509 0.0108857806 - 445 8 200.201625 -18.70843731 -18.71052377 0.0002608079142 31.05146217 31.04241522 0.003563150657 - 446 8 200.201625 -17.33743476 -17.35153546 0.001762588095 36.85821439 36.72274189 0.05282705978 - 447 8 200.201625 -17.73093438 -17.71632772 0.001825832151 35.42963712 35.51660537 0.01332474567 - 448 8 200.201625 -18.69472436 -18.69683378 0.0002636769214 31.12186079 31.11155255 0.004145182528 - 449 8 200.201625 -18.4195026 -18.42340297 0.0004875461095 32.30315962 32.30718188 0.003117283834 - 450 8 200.201625 -18.61257812 -18.61323076 8.157937697e-05 31.59962618 31.58190786 0.01024798167 - 451 8 200.201625 -18.7146522 -18.71558931 0.0001171393098 31.14740436 31.11625616 0.009953718426 - 452 8 200.201625 -18.75266251 -18.74566427 0.0008747800952 30.73474811 30.77627348 0.006401082507 - 453 8 200.201625 -17.58985534 -17.57042347 0.002428983584 36.0307165 36.13867277 0.01496490237 - 454 8 200.201625 -18.66672124 -18.66823293 0.0001889609957 31.19175762 31.19775228 0.002291289194 - 455 8 200.201625 -18.81218421 -18.81366876 0.0001855690581 30.7002754 30.65598116 0.005419927786 - 456 8 200.201625 -18.75038476 -18.73739316 0.00162394957 30.72660401 30.78324651 0.01078395972 - 457 8 200.201625 -18.47684189 -18.47688547 5.447154671e-06 32.19000834 32.18833376 0.008850608822 - 458 8 200.201625 -18.31453625 -18.31133234 0.0004004883805 32.92820944 32.94791811 0.009508568601 - 459 8 200.201625 -18.69127396 -18.69356093 0.0002858713014 31.15382181 31.13966747 0.005238570167 - 460 8 200.201625 -18.10330177 -18.09696924 0.0007915664263 33.84032585 33.88370274 0.0110604714 - 461 8 200.201625 -18.14670206 -18.14205241 0.0005812066738 33.640002 33.67527792 0.009645325441 - 462 8 200.201625 -18.66094305 -18.66331038 0.0002959156522 31.25661579 31.25161481 0.003053639042 - 463 8 200.201625 -18.77142257 -18.77240477 0.0001227756179 30.74388016 30.7398245 0.002368758854 - 464 8 200.201625 -18.75292606 -18.75472104 0.0002243723519 30.86097273 30.84696879 0.003733190967 - 465 8 200.201625 -18.77142279 -18.77330066 0.0002347334933 30.79109751 30.77192711 0.004100544464 - 466 8 200.201625 -18.52350379 -18.52332792 2.19832972e-05 31.9999607 31.99320205 0.01006805137 - 467 8 200.201625 -18.75768308 -18.75823395 6.885881086e-05 30.7895604 30.79218216 0.001903712148 - 468 8 200.201625 -18.59048005 -18.59256889 0.0002611050883 31.63151852 31.62072561 0.006714413361 - 469 8 200.201625 -18.13433913 -18.12807892 0.00078252662 33.71207708 33.75360766 0.01132812893 - 470 8 200.201625 -18.78732566 -18.7890744 0.0002185920179 30.76156915 30.73091038 0.005581736808 - 471 8 200.201625 -17.99763393 -17.99072331 0.0008638275152 34.27749408 34.32753031 0.01006321122 - 472 8 200.201625 -18.40459662 -18.40559989 0.0001254086068 32.30583538 32.31644775 0.01035101913 - 473 8 200.201625 -18.77122943 -18.77092381 3.82029964e-05 30.70961707 30.71933479 0.00250636016 - 474 8 200.201625 -18.59498678 -18.59697853 0.0002489685259 31.60919706 31.59859157 0.006550767095 - 475 8 200.201625 -18.61078851 -18.61112908 4.257109316e-05 31.61816518 31.60040455 0.01068458903 - 476 8 200.201625 -18.78191458 -18.78348666 0.0001965101103 30.78896034 30.75864715 0.005937050399 - 477 8 200.201625 -18.69812486 -18.69215046 0.0007468001298 30.98251177 31.01998569 0.007457724127 - 478 8 200.201625 -18.599118 -18.60188327 0.0003456587224 31.52250617 31.52162549 0.002549132818 - 479 8 200.201625 -18.63138484 -18.63412583 0.0003426236207 31.39076608 31.38613995 0.003125812397 - 480 8 200.201625 -18.69103538 -18.69193839 0.0001128762718 31.0737519 31.08264053 0.002455227804 - 481 8 200.201625 -18.76695437 -18.7673997 5.566666845e-05 30.74328864 30.74699922 0.001996395309 - 482 8 200.201625 -18.50905827 -18.51116877 0.0002638126977 31.98343616 31.97965362 0.005466949785 - 483 8 200.201625 -18.79810412 -18.79963279 0.000191083668 30.74041066 30.70287664 0.006204017247 - 484 8 200.201625 -18.77292305 -18.77306827 1.815236364e-05 30.70756394 30.71441656 0.002262941586 - 485 8 200.201625 -18.67203457 -18.67290321 0.0001085799566 31.34225045 31.31621145 0.01051009694 - 486 8 200.201625 -18.34308797 -18.34089468 0.0002741615033 32.79331592 32.80806727 0.008551099876 - 487 8 200.201625 -18.69373615 -18.69579446 0.0002572881539 31.09357725 31.09139 0.002389337596 - 488 8 200.201625 -18.70086005 -18.69940455 0.0001819379124 30.99812787 31.0199515 0.003895686692 - 489 8 200.201625 -18.76087218 -18.75849803 0.0002967689242 30.72895691 30.75196603 0.003293332463 - 490 8 200.201625 -18.77009294 -18.76880081 0.0001615167654 30.69975709 30.7164453 0.002967818624 - 491 8 200.201625 -18.74560983 -18.74710089 0.0001863821948 30.99027387 30.95694666 0.008776425711 - 492 8 200.201625 -18.04302672 -18.04622779 0.0004001339143 33.87206047 33.84238403 0.02162830536 - 493 8 200.201625 -18.60636104 -18.59824479 0.001014531541 31.38427404 31.42118793 0.01146043101 - 494 8 200.201625 -18.62046003 -18.61162092 0.00110488824 31.31891877 31.35803781 0.01150511298 - 495 8 200.201625 -17.92795138 -17.93512657 0.0008968991993 34.38610205 34.36216856 0.01965247173 - 496 8 200.201625 -18.79929172 -18.80088715 0.0001994285669 30.74132287 30.7021325 0.006448771829 - 497 8 200.201625 -18.74347104 -18.74494871 0.0001847084603 30.87906946 30.87294665 0.002740716682 - 498 8 200.201625 -18.14428427 -18.14948465 0.0006500475749 33.50705084 33.51124268 0.006825642084 - 499 8 200.201625 -18.08368318 -18.07909181 0.0005739211267 33.89731755 33.93544574 0.008684340181 - 500 8 200.201625 -18.471931 -18.47261644 8.568020338e-05 32.01337928 32.02783639 0.008318570692 - 501 8 200.201625 -18.74485569 -18.74665822 0.0002253166983 30.89904069 30.88500626 0.003723689747 - 502 8 200.201625 -18.66896964 -18.67136397 0.0002992907823 31.23428064 31.22549918 0.003772740583 - 503 8 200.201625 -17.39967145 -17.41289033 0.001652359787 36.60474426 36.50971105 0.04191464099 - 504 8 200.201625 -17.773513 -17.78141256 0.0009874448946 35.03024608 34.97286649 0.02867125702 - 505 8 200.201625 -18.74038578 -18.74217395 0.0002235208383 30.89607722 30.88860356 0.002895279251 - 506 8 200.201625 -18.76985102 -18.76987679 3.220901797e-06 30.7197082 30.72750335 0.002347990519 - 507 8 200.201625 -18.42069582 -18.42438577 0.0004612434876 32.28649509 32.29186889 0.003190897819 - 508 8 200.201625 -18.5693582 -18.5710242 0.0002082499707 31.74324687 31.73288257 0.007621155398 - 509 8 200.201625 -18.80735701 -18.83346821 0.003263900515 30.72627169 30.41547528 0.03914558429 - 510 8 200.201625 -18.66084669 -18.66312623 0.0002849419703 31.29349745 31.28094749 0.005462237679 - 511 8 200.201625 -18.73335982 -18.73537963 0.0002524760105 30.95817186 30.94272399 0.004329086839 - 512 8 200.201625 -18.44399739 -18.44703354 0.0003795183773 32.23664049 32.2377014 0.003116314614 - 513 8 200.201625 -18.78095782 -18.78257673 0.0002023639122 30.78934574 30.75973747 0.005659066535 - 514 8 200.201625 -18.61718692 -18.61757155 4.807849606e-05 31.58871968 31.57012038 0.01065923192 - 515 8 200.201625 -17.83808367 -17.8248249 0.001657345625 34.98638552 35.06541425 0.01396432425 - 516 8 200.201625 -18.78128193 -18.78290949 0.0002034451897 30.727388 30.71300403 0.003497203438 - 517 8 200.201625 -18.68106781 -18.68225296 0.0001481439877 31.12150107 31.12926123 0.002396604217 - 518 8 200.201625 -18.47061532 -18.46229665 0.001039833706 31.98599501 32.00833127 0.0157607848 - 519 8 200.201625 -18.25620417 -18.2553917 0.000101558963 33.13261405 33.15041853 0.006489034332 - 520 8 200.201625 -18.73174039 -18.73163332 1.338407409e-05 30.88094241 30.8935044 0.002692377088 - 521 8 200.201625 -18.80652014 -18.80788792 0.0001709723192 30.71249961 30.67197783 0.005737163451 - 522 8 200.201625 -18.72454093 -18.72603215 0.0001864022756 31.08055451 31.05060159 0.008910289519 - 523 8 200.201625 -18.79139588 -18.79275448 0.0001698244253 30.79216363 30.75134868 0.007607321956 - 524 8 200.201625 -18.52999468 -18.53031454 3.998278749e-05 31.96031995 31.95264196 0.009601321995 - 525 8 200.201625 -18.6600261 -18.66074621 9.001389119e-05 31.39071003 31.36687035 0.01031013377 - 526 8 200.201625 -18.5267411 -18.52078574 0.0007444205445 31.74249496 31.76963682 0.01258255584 - 527 8 200.201625 -18.66072999 -18.66222276 0.0001865957785 31.34657051 31.3266515 0.008328720609 - 528 8 200.201625 -17.94290756 -17.94740908 0.0005626905886 34.30351647 34.26095217 0.02440924337 - 529 8 200.201625 -18.74746088 -18.7476613 2.505287362e-05 30.82325696 30.83084335 0.002342453819 - 530 8 200.201625 -17.74220669 -17.72800147 0.00177565262 35.38159423 35.46700802 0.01322505972 - 531 8 200.201625 -18.4839883 -18.48743544 0.0004308927632 32.02540415 32.02832722 0.002697276266 - 532 8 200.201625 -18.73063211 -18.73260237 0.0002462827616 30.99344311 30.97323669 0.005836961512 - 533 8 200.201625 -18.41707314 -18.42087555 0.0004753011024 32.32458933 32.3279602 0.003118070662 - 534 8 200.201625 -18.77040554 -18.76983836 7.089769111e-05 30.71114134 30.72213262 0.002610135406 - 535 8 200.201625 -17.89007277 -17.89784223 0.000971182415 34.55611617 34.53563681 0.0190665128 - 536 8 200.201625 -18.67919605 -18.68139514 0.000274886562 31.15809505 31.15627195 0.002355585129 - 537 8 200.201625 -18.79908423 -18.80064764 0.000195426214 30.69766252 30.66856199 0.004651495555 - 538 8 200.201625 -18.75199676 -18.74504884 0.000868490016 30.73813036 30.77938269 0.00636527701 - 539 8 200.201625 -18.65915221 -18.66005422 0.0001127513263 31.39646377 31.37212149 0.01046128326 - 540 8 200.201625 -18.77166075 -18.77340211 0.0002176705665 30.83353221 30.80416434 0.006140702269 - 541 8 200.201625 -18.54987797 -18.55295657 0.0003848250874 31.75016159 31.74906423 0.002831850085 - 542 8 200.201625 -18.4068714 -18.41070213 0.000478840701 32.33881788 32.34452344 0.004282650246 - 543 8 200.201625 -17.89938519 -17.88856291 0.001352784787 34.71719456 34.78534974 0.01268157122 - 544 8 200.201625 -18.59463214 -18.59477836 1.827794403e-05 31.68885639 31.67341166 0.0105809482 - 545 8 200.201625 -18.01829713 -18.02137446 0.0003846660424 33.97805332 33.94393986 0.02273870973 - 546 8 200.201625 -18.72980992 -18.7307373 0.0001159226746 30.90821248 30.91299611 0.002099471352 - 547 8 200.201625 -18.09460372 -18.09027425 0.0005411833682 33.85168214 33.88885464 0.008766027995 - 548 8 200.201625 -18.79197214 -18.79335343 0.0001726616563 30.69498359 30.67599676 0.003890401557 - 549 8 200.201625 -18.63076804 -18.63120248 5.430517749e-05 31.3242673 31.33966545 0.003505924453 - 550 8 200.201625 -18.67631279 -18.6784368 0.0002655012157 31.18397755 31.17929812 0.002788526859 - 551 8 200.201625 -18.76039271 -18.75114728 0.001155678698 30.69164737 30.73982493 0.008022071685 - 552 8 200.201625 -18.70445468 -18.70583195 0.000172158966 31.17184634 31.14421208 0.00915070413 - 553 8 200.201625 -18.75549505 -18.75681641 0.0001651697907 30.95853173 30.921787 0.009114229945 - 554 8 200.201625 -18.80538489 -18.80684013 0.0001819049675 30.72022126 30.67910581 0.006161047463 - 555 8 200.201625 -18.48228753 -18.4840621 0.000221821306 32.11209308 32.10984834 0.005846740497 - 556 8 200.201625 -18.633529 -18.63592691 0.0002997389214 31.41461999 31.4037294 0.005161344368 - 557 8 200.201625 -18.76287943 -18.76452336 0.0002054914852 30.90486943 30.87041301 0.008055620783 - 558 8 200.201625 -18.62619092 -18.62526181 0.0001161383903 31.33011586 31.35115512 0.005337267745 - 559 8 200.201625 -18.72114707 -18.72123383 1.084470276e-05 30.93529311 30.9458618 0.002581982398 - 560 8 200.201625 -18.76488234 -18.76046279 0.0005524437827 30.69317323 30.72575808 0.00415836587 - 561 8 200.201625 -18.73126496 -18.732629 0.0001705047165 31.04778337 31.01773725 0.00864731845 - 562 8 200.201625 -18.37843804 -18.37603134 0.0003008377796 32.64989951 32.66208798 0.008899499197 - 563 8 200.201625 -18.77180885 -18.7731619 0.0001691315865 30.88262952 30.84420089 0.008569507679 - 564 8 200.201625 -18.53731631 -18.53216409 0.0006440271314 31.69792775 31.72504262 0.01170799149 - 565 8 200.201625 -18.73365379 -18.73539263 0.0002173552794 31.01365498 30.98676475 0.007531679579 - 566 8 200.201625 -18.69061038 -18.69280383 0.000274181481 31.15322222 31.14008455 0.004990556409 - 567 8 200.201625 -18.7895126 -18.79104996 0.0001921703086 30.780051 30.74333236 0.006708396431 - 568 8 200.201625 -18.06806429 -18.07161118 0.000443361651 33.76578617 33.74134139 0.02021411093 - 569 8 200.201625 -18.40239739 -18.40144347 0.000119239655 32.52374104 32.53072022 0.008266423376 - 570 8 200.201625 -18.32293068 -18.32645301 0.0004402909013 32.76118571 32.7663243 0.003858785479 - 571 8 200.201625 -18.75394514 -18.75267663 0.0001585640336 30.77003159 30.78777797 0.003003178447 - 572 8 200.201625 -18.72292634 -18.72489852 0.0002465220603 31.04369731 31.02098102 0.006768444567 - 573 8 200.201625 -18.75763136 -18.75950863 0.0002346589678 30.84667761 30.83016668 0.003860424962 - 574 8 200.201625 -18.47854526 -18.47940182 0.0001070702527 31.98669421 32.00108484 0.007810202147 - 575 8 200.201625 -18.03064827 -18.02259285 0.001006927609 34.15732894 34.21050276 0.01198852982 - 576 8 200.201625 -18.68737002 -18.68871226 0.0001677798915 31.09771958 31.10351269 0.002221974818 - 577 8 200.201625 -18.66738196 -18.6687865 0.0001755675897 31.32694406 31.30501687 0.008839103977 - 578 8 200.201625 -18.75512724 -18.75659384 0.0001833246329 30.82784431 30.82069275 0.002819562233 - 579 8 200.201625 -18.59939766 -18.59995825 7.007315179e-05 31.65652678 31.64059464 0.01013176319 - 580 8 200.201625 -18.76097229 -18.76113973 2.092966221e-05 30.76098975 30.76839872 0.002314996649 - 581 8 200.201625 -18.80083418 -18.80217784 0.0001679580612 30.75748617 30.71424315 0.007423263788 - 582 8 200.201625 -18.19674162 -18.20186302 0.0006401748287 33.27613327 33.2798813 0.006095714957 - 583 8 200.201625 -18.53790466 -18.54092515 0.0003775617865 31.80249433 31.80211829 0.002774036016 - 584 8 200.201625 -18.73218899 -18.73358612 0.0001746415935 31.04559798 31.01497647 0.008747458226 - 585 8 200.201625 -18.74526571 -18.74091997 0.0005432180933 30.78278613 30.81498501 0.0045222606 - 586 8 200.201625 -18.71567197 -18.69908999 0.002072747402 30.87789964 30.93813246 0.01330060358 - 587 8 200.201625 -18.68651643 -18.68871417 0.0002747176294 31.15213653 31.14369227 0.003748143915 - 588 8 200.201625 -18.77936782 -18.7810821 0.0002142848616 30.75320158 30.73411684 0.003954930341 - 589 8 200.201625 -17.73421213 -17.74322493 0.001126599577 35.19959959 35.14356721 0.02838531428 - 590 8 200.201625 -18.30208345 -18.29871267 0.0004213475472 32.98104327 33.0019943 0.009537415669 - 591 8 200.201625 -18.14755007 -18.15325866 0.0007135732396 33.465789 33.46490766 0.0100589896 - 592 8 200.201625 -18.60255027 -18.60290278 4.406390007e-05 31.44337214 31.46025977 0.004636125479 - 593 8 200.201625 -18.65907331 -18.66078818 0.0002143592113 31.347949 31.32865154 0.008058268227 - 594 8 200.201625 -18.70767438 -18.7053415 0.0002916098396 30.96144355 30.98694306 0.004134173689 - 595 8 200.201625 -18.7573594 -18.74623602 0.001390422919 30.7003204 30.75310722 0.009340512369 - 596 8 200.201625 -18.15411912 -18.14838807 0.0007163809726 33.62241274 33.66053127 0.01081428714 - 597 8 200.201625 -18.62105475 -18.62371537 0.0003325771834 31.43917497 31.43454783 0.003051368108 - 598 8 200.201625 -18.67733441 -18.67834085 0.0001258050709 31.31517246 31.28854353 0.01036523932 - 599 8 200.201625 -18.59540597 -18.59660671 0.0001500927663 31.65153354 31.63704651 0.009026244474 - 600 8 200.201625 -18.76283552 -18.76451397 0.0002098061176 30.88718469 30.85598004 0.007087710554 - 601 8 200.201625 -18.21957775 -18.21818192 0.0001744788718 33.09956841 33.08838733 0.01915231803 - 602 8 200.201625 -18.76810765 -18.7652206 0.0003608806867 30.69253624 30.71780143 0.003421138879 - 603 8 200.201625 -18.64958956 -18.65141935 0.000228724283 31.37860498 31.3616151 0.007300751952 - 604 8 200.201625 -18.6486926 -18.64954351 0.0001063632298 31.43869198 31.41628364 0.01025643538 - 605 8 200.201625 -18.5282391 -18.53017605 0.0002421182602 31.91485738 31.90844345 0.006721242226 - 606 8 200.201625 -18.76041096 -18.76206564 0.0002068351074 30.90568149 30.8733052 0.007526803621 - 607 8 200.201625 -18.22395671 -18.22903582 0.0006348883708 33.12659565 33.12716182 0.00940049207 - 608 8 200.201625 -18.61160807 -18.61183888 2.885146055e-05 31.61275428 31.59525028 0.01057066424 - 609 8 200.201625 -18.78424381 -18.78582688 0.000197883545 30.80733448 30.77042018 0.007159030433 - 610 8 200.201625 -18.33190911 -18.33189416 1.868884845e-06 32.61624411 32.62120095 0.01388754989 - 611 8 200.201625 -18.7971034 -18.79850544 0.0001752551776 30.76023868 30.71977199 0.006962976026 - 612 8 200.201625 -18.80619845 -18.80748435 0.000160737564 30.72599028 30.68323853 0.006536207781 - 613 8 200.201625 -18.70658767 -18.70876476 0.0002721360218 31.08673112 31.07104568 0.005050074427 - 614 8 200.201625 -18.02120501 -18.02219921 0.0001242753233 33.96097194 33.91912841 0.0248110898 - 615 8 200.201625 -18.16700103 -18.17025857 0.000407192135 33.34287842 33.33269249 0.01624735621 + 270 8 200.201625 -17.79471256 -17.80095971 0.0007808943549 34.93477356 34.86621731 0.03191102677 + 271 8 200.201625 -18.68131072 -18.68039145 0.0001149088037 31.08995391 31.10971303 0.003742291359 + 272 8 200.201625 -18.74685769 -18.74847294 0.0002019057056 30.88282161 30.87108939 0.003456164845 + 273 8 200.201625 -18.65916996 -18.66050137 0.0001664263927 31.37021721 31.34839688 0.009204293634 + 274 8 200.201625 -17.73748678 -17.72226746 0.001902415593 35.40937207 35.4991231 0.0142104708 + 275 8 200.201625 -18.61000368 -18.61280191 0.0003497790838 31.47876955 31.47627702 0.002761618926 + 276 8 200.201625 -18.77766091 -18.77926611 0.0002006502929 30.77406064 30.75201265 0.004214743953 + 277 8 200.201625 -18.79982567 -18.80113601 0.0001637926777 30.74392831 30.70416935 0.006518734155 + 278 8 200.201625 -18.58554482 -18.58622087 8.450631245e-05 31.52252685 31.5380751 0.004538920752 + 279 8 200.201625 -18.78245915 -18.78332932 0.0001087716614 30.69357846 30.68923945 0.002368663503 + 280 8 200.201625 -18.40542292 -18.40404938 0.0001716925824 32.51641699 32.52382115 0.008549844722 + 281 8 200.201625 -18.74365937 -18.74540916 0.0002187242825 30.94868656 30.92452189 0.006196425127 + 282 8 200.201625 -18.73340995 -18.73534983 0.0002424845716 31.0044134 30.97910612 0.007054911197 + 283 8 200.201625 -18.81192209 -18.8134127 0.0001863266112 30.70470325 30.65993833 0.005916601744 + 284 8 200.201625 -18.41561988 -18.41797991 0.000295003715 32.38543817 32.38768122 0.003707707844 + 285 8 200.201625 -18.53172166 -18.53413003 0.0003010467036 31.87678518 31.87155042 0.005322935135 + 286 8 200.201625 -18.66871087 -18.66826987 5.512517065e-05 31.15085106 31.16861455 0.003448192799 + 287 8 200.201625 -18.60630606 -18.60668646 4.754950839e-05 31.638129 31.62081008 0.01069633397 + 288 8 200.201625 -18.78703551 -18.78856529 0.0001912223505 30.74769626 30.72095906 0.004614933764 + 289 8 200.201625 -18.75601817 -18.75078927 0.0006536128035 30.72886768 30.76438387 0.005060735942 + 290 8 200.201625 -17.71296853 -17.6965478 0.002052591689 35.51566879 35.60991003 0.01467006237 + 291 8 200.201625 -18.8060086 -18.80734294 0.0001667924431 30.69929973 30.66240229 0.005085009823 + 292 8 200.201625 -18.4402779 -18.44403239 0.0004693118293 32.20593511 32.21047876 0.003008847626 + 293 8 200.201625 -18.76046879 -18.75459744 0.0007339184468 30.70666375 30.74413719 0.005272894402 + 294 8 200.201625 -18.79472227 -18.79627044 0.0001935215634 30.74357473 30.70910318 0.00583981198 + 295 8 200.201625 -18.60047946 -18.60324612 0.0003458330895 31.52369628 31.52149145 0.002816483228 + 296 8 200.201625 -18.7763928 -18.77797969 0.0001983608365 30.79719568 30.77105182 0.005170206322 + 297 8 200.201625 -17.99341029 -17.98503897 0.001046415267 34.31096338 34.36653327 0.01164237971 + 298 8 200.201625 -18.37173163 -18.37037378 0.0001697312151 32.43822909 32.44728299 0.01376241699 + 299 8 200.201625 -17.92082459 -17.92840077 0.0009470223867 34.42098283 34.39992976 0.01884848552 + 300 8 200.201625 -18.7113951 -18.70860148 0.0003492025083 30.94161098 30.96851628 0.004755659814 + 301 8 200.201625 -18.6174017 -18.62007006 0.0003335452593 31.44098312 31.4396675 0.002580793843 + 302 8 200.201625 -18.7903804 -18.79181491 0.0001793131331 30.7717244 30.73621055 0.00650619702 + 303 8 200.201625 -17.48896318 -17.46686581 0.00276217097 36.45188247 36.57228469 0.01586654641 + 304 8 200.201625 -18.31557449 -18.31273123 0.0003554069066 32.91519238 32.93362227 0.008954961101 + 305 8 200.201625 -18.68575479 -18.68749049 0.0002169624774 31.22426202 31.20308311 0.007750558835 + 306 8 200.201625 -18.78061217 -18.78234842 0.0002170306968 30.78477496 30.75647741 0.00553669563 + 307 8 200.201625 -18.60943951 -18.61129142 0.0002314892156 31.55615458 31.54266348 0.007130226705 + 308 8 200.201625 -18.5311923 -18.52820447 0.0003734792538 31.73390885 31.75743244 0.01012461657 + 309 8 200.201625 -18.77387262 -18.77505826 0.000148205456 30.74112847 30.73398918 0.002733038061 + 310 8 200.201625 -18.58067055 -18.57500616 0.0007080488231 31.50537443 31.53640779 0.01066851507 + 311 8 200.201625 -18.55145809 -18.55015461 0.0001629348715 31.65379585 31.67509141 0.007984006191 + 312 8 200.201625 -18.37653331 -18.37420108 0.0002915287341 32.6595118 32.67186311 0.008987075052 + 313 8 200.201625 -18.71583901 -18.7179035 0.000258060751 31.03272384 31.01949294 0.004207417666 + 314 8 200.201625 -18.58381614 -18.58658856 0.0003465519189 31.60629169 31.60336662 0.003040255058 + 315 8 200.201625 -18.77610886 -18.77718203 0.0001341459021 30.72282175 30.71814784 0.002425657383 + 316 8 200.201625 -18.75796466 -18.75225185 0.0007141017001 30.71864407 30.75561682 0.00516668529 + 317 8 200.201625 -18.77335694 -18.77487112 0.0001892720172 30.77404517 30.75754523 0.003734059321 + 318 8 200.201625 -18.72405782 -18.71489311 0.001145589008 30.85620205 30.90256808 0.008304057116 + 319 8 200.201625 -18.70631832 -18.70510716 0.0001513946562 30.97997893 30.99982205 0.003064392424 + 320 8 200.201625 -18.81183536 -18.81319946 0.0001705130485 30.70732255 30.662448 0.006096512607 + 321 8 200.201625 -18.71878699 -18.72005006 0.0001578839795 31.12953881 31.09704221 0.01002346822 + 322 8 200.201625 -18.79162091 -18.79330401 0.0002103875878 30.69661882 30.67688332 0.003967257941 + 323 8 200.201625 -18.52725216 -18.52778204 6.623448288e-05 31.9641801 31.95690629 0.009163032159 + 324 8 200.201625 -18.66889335 -18.67017106 0.0001597139049 31.33113028 31.30774889 0.009376754725 + 325 8 200.201625 -18.31539614 -18.31454982 0.0001057898218 32.68570957 32.68887063 0.01515947899 + 326 8 200.201625 -18.254927 -18.25209125 0.0003544691368 33.16940068 33.19261114 0.008783479209 + 327 8 200.201625 -18.26413507 -18.26131527 0.0003524755226 33.13206332 33.15470979 0.008909115865 + 328 8 200.201625 -18.24007558 -18.23576264 0.0005391180436 33.25276664 33.28122576 0.01027395775 + 329 8 200.201625 -18.57666044 -18.57834149 0.0002101317817 31.57566056 31.58679659 0.003080636489 + 330 8 200.201625 -18.08822323 -18.08078438 0.0009298565127 33.91362946 33.96153029 0.01194345816 + 331 8 200.201625 -18.15965061 -18.1541524 0.0006872759132 33.59878801 33.63615606 0.01079241239 + 332 8 200.201625 -18.8066187 -18.80812943 0.0001888408782 30.70054171 30.66226658 0.005175781922 + 333 8 200.201625 -18.4603311 -18.45862654 0.0002130697624 32.05072636 32.06781818 0.01113170016 + 334 8 200.201625 -18.73243182 -18.7335534 0.0001401975154 31.06930527 31.03524619 0.009803334608 + 335 8 200.201625 -18.75269448 -18.7539424 0.0001559900061 30.83061491 30.82626173 0.002471925017 + 336 8 200.201625 -18.53046844 -18.53130782 0.0001049223655 31.93742051 31.93006002 0.008522676078 + 337 8 200.201625 -18.74204433 -18.7439547 0.0002387958702 30.95250236 30.92891554 0.00607790143 + 338 8 200.201625 -18.76652202 -18.76303401 0.0004360007585 30.69293481 30.72149267 0.003612915298 + 339 8 200.201625 -18.43371814 -18.4360942 0.0002970075472 32.30744355 32.30814542 0.003831153263 + 340 8 200.201625 -18.78218359 -18.78367204 0.0001860566463 30.77701822 30.74912507 0.005223233425 + 341 8 200.201625 -18.79078199 -18.79244275 0.0002075954249 30.73755765 30.70862765 0.004923715718 + 342 8 200.201625 -18.29590915 -18.29577447 1.683497049e-05 32.95114584 32.96461268 0.005738863491 + 343 8 200.201625 -18.73699166 -18.73895195 0.000245036339 30.98694742 30.96153909 0.006932313217 + 344 8 200.201625 -18.6916694 -18.6904893 0.0001475119687 31.0422557 31.06287081 0.003761778143 + 345 8 200.201625 -18.33823586 -18.34245514 0.0005274102583 32.67607485 32.68013891 0.003702734807 + 346 8 200.201625 -18.81117201 -18.81259133 0.0001774147742 30.702053 30.65860384 0.005525990939 + 347 8 200.201625 -18.78157556 -18.78237822 0.0001003320877 30.69308742 30.6903958 0.002166875226 + 348 8 200.201625 -18.6353546 -18.63785271 0.0003122635114 31.39303227 31.38434601 0.004271715397 + 349 8 200.201625 -17.97637235 -17.96935603 0.0008770401442 34.36711136 34.41867543 0.009994588462 + 350 8 200.201625 -18.21251891 -18.21701939 0.0005625599476 33.22500817 33.23095042 0.004911595025 + 351 8 200.201625 -18.79785493 -18.79944176 0.0001983542713 30.70066752 30.6722835 0.004606548638 + 352 8 200.201625 -17.79089005 -17.79759717 0.0008383894168 34.95205275 34.88650965 0.03105842935 + 353 8 200.201625 -18.75483551 -18.75020027 0.0005794046586 30.73867042 30.77170688 0.004737204946 + 354 8 200.201625 -18.75607824 -18.74299885 0.0016349232 30.70092482 30.75814585 0.01075952715 + 355 8 200.201625 -18.66878405 -18.66399993 0.0005980153948 31.1176618 31.15107427 0.007534294607 + 356 8 200.201625 -18.81232452 -18.81376554 0.0001801277731 30.70368888 30.65881666 0.005852363906 + 357 8 200.201625 -18.70149589 -18.69316334 0.001041568482 30.9587837 31.00233788 0.008714435205 + 358 8 200.201625 -17.6306123 -17.6399728 0.001170062677 35.6312084 35.54302363 0.03809034723 + 359 8 200.201625 -18.79173552 -18.79301852 0.0001603755312 30.79879848 30.75699261 0.007988864637 + 360 8 200.201625 -17.84057247 -17.82732118 0.001656411113 34.97623472 35.05515663 0.013994195 + 361 8 200.201625 -18.80542419 -18.80699389 0.0001962125449 30.70168267 30.66435337 0.005132222457 + 362 8 200.201625 -18.47343608 -18.47479948 0.0001704254493 32.01336605 32.02656356 0.00728610904 + 363 8 200.201625 -18.77324188 -18.77478411 0.0001927787239 30.7644886 30.75076917 0.003472516431 + 364 8 200.201625 -18.75928635 -18.76082939 0.0001928795898 30.92074433 30.8870055 0.008104427665 + 365 8 200.201625 -18.67567647 -18.67696621 0.0001612170291 31.14801014 31.15491253 0.002346689251 + 366 8 200.201625 -18.49352508 -18.49616665 0.00033019604 32.02977796 32.02831481 0.003786488709 + 367 8 200.201625 -18.68344887 -18.68542851 0.0002474544389 31.21677313 31.19821303 0.006653647859 + 368 8 200.201625 -18.72163172 -18.72335907 0.0002159186369 30.97466009 30.97010729 0.002607309418 + 369 8 200.201625 -18.7632303 -18.76448698 0.0001570855782 30.78393952 30.77889664 0.002529757701 + 370 8 200.201625 -18.71012146 -18.71230841 0.0002733688114 31.06476697 31.05039833 0.004869664506 + 371 8 200.201625 -18.41172999 -18.41091728 0.0001015891124 32.47908778 32.48491841 0.008170341325 + 372 8 200.201625 -18.75556482 -18.75682973 0.0001581132232 30.81782117 30.81325815 0.002488820833 + 373 8 200.201625 -17.93912493 -17.94657606 0.0009313909929 34.35344039 34.34024531 0.01647115888 + 374 8 200.201625 -18.69945975 -18.70156293 0.0002628974395 31.11163737 31.09822538 0.004614105503 + 375 8 200.201625 -18.54013549 -18.54065233 6.460546468e-05 31.91140162 31.90258588 0.009475610144 + 376 8 200.201625 -17.77248425 -17.75809166 0.001799073417 35.26127216 35.34678274 0.01399547339 + 377 8 200.201625 -18.46718799 -18.46796327 9.691051362e-05 32.21105218 32.20974735 0.0076316922 + 378 8 200.201625 -18.54624141 -18.54770762 0.0001832758816 31.84734077 31.83919545 0.007502383283 + 379 8 200.201625 -18.68141198 -18.68245573 0.0001304693443 31.29007264 31.26362036 0.01001814439 + 380 8 200.201625 -18.70036844 -18.70232185 0.0002441756883 31.13450591 31.11596503 0.006362722302 + 381 8 200.201625 -18.69410806 -18.6952961 0.0001485053232 31.06933005 31.07498893 0.002209956418 + 382 8 200.201625 -18.70308674 -18.70410237 0.0001269535125 31.19435078 31.16503451 0.009890031019 + 383 8 200.201625 -17.63871801 -17.64876551 0.001255937375 35.61713402 35.57471684 0.02762845659 + 384 8 200.201625 -18.26670531 -18.26877384 0.0002585660518 32.9090814 32.90861979 0.01381930311 + 385 8 200.201625 -18.43874924 -18.44239522 0.000455746891 32.21296993 32.21770238 0.003040524913 + 386 8 200.201625 -18.49389284 -18.49310999 9.785580765e-05 32.13894368 32.13635013 0.01015091559 + 387 8 200.201625 -17.72410344 -17.73330976 0.001150790622 35.25843135 35.2240878 0.0245076362 + 388 8 200.201625 -18.72050069 -18.72240731 0.0002383277895 31.04140169 31.02175449 0.00604872095 + 389 8 200.201625 -18.43155643 -18.43545377 0.0004871670763 32.24820972 32.25222723 0.003034141756 + 390 8 200.201625 -18.14281332 -18.13656392 0.0007811744592 33.67832571 33.71950341 0.01149242922 + 391 8 200.201625 -18.25982905 -18.25564709 0.0005227446337 33.16972153 33.19650807 0.01030054826 + 392 8 200.201625 -17.8296484 -17.83556042 0.0007390027661 34.78677474 34.72589843 0.02963486252 + 393 8 200.201625 -18.76830631 -18.76968583 0.0001724395375 30.88308464 30.84783219 0.007885774353 + 394 8 200.201625 -18.79492526 -18.79665676 0.0002164375914 30.69882393 30.67419428 0.004351587058 + 395 8 200.201625 -18.31621139 -18.31590836 3.787894438e-05 32.87190483 32.88449413 0.006286007946 + 396 8 200.201625 -18.77263578 -18.77376553 0.0001412190444 30.73582984 30.73213531 0.002326710766 + 397 8 200.201625 -18.52423064 -18.52700698 0.0003470429524 31.89876722 31.89467197 0.004547105807 + 398 8 200.201625 -18.8025075 -18.80405955 0.0001940065037 30.71565227 30.67859201 0.005498191788 + 399 8 200.201625 -18.62780722 -18.63022467 0.0003021817604 31.39809386 31.39604338 0.002667490861 + 400 8 200.201625 -18.56594866 -18.56593522 1.679937726e-06 31.81704277 31.80522202 0.01052323831 + 401 8 200.201625 -18.7591434 -18.7540651 0.0006347879008 30.71566262 30.75059105 0.004834108772 + 402 8 200.201625 -18.60596698 -18.60657675 7.62215421e-05 31.43588966 31.45079872 0.00380044804 + 403 8 200.201625 -18.79374487 -18.79516598 0.0001776382814 30.69745527 30.67537097 0.004144175971 + 404 8 200.201625 -18.31979594 -18.31625635 0.0004424483288 32.90980949 32.92969527 0.009747729651 + 405 8 200.201625 -18.62161189 -18.62218809 7.202557767e-05 31.5691953 31.54975296 0.01070157992 + 406 8 200.201625 -17.73413764 -17.74190222 0.0009705726038 35.19405708 35.12280232 0.03287945722 + 407 8 200.201625 -18.57533773 -18.5778669 0.0003161459374 31.68206752 31.67345633 0.005419349253 + 408 8 200.201625 -18.7565192 -18.75505313 0.0001832583358 30.75526352 30.77433295 0.003072323993 + 409 8 200.201625 -18.33916335 -18.33870261 5.759237478e-05 32.77408169 32.78524675 0.006334466664 + 410 8 200.201625 -18.74511421 -18.74145732 0.0004571111064 30.78724658 30.81679883 0.004464753144 + 411 8 200.201625 -18.66736239 -18.66922438 0.0002327489617 31.31161133 31.29091084 0.008026756486 + 412 8 200.201625 -18.79189462 -18.79326129 0.000170834174 30.78695217 30.74660231 0.007436794023 + 413 8 200.201625 -18.18749152 -18.18331241 0.0005223890028 33.46630166 33.49774409 0.009607661767 + 414 8 200.201625 -18.4199727 -18.42218258 0.000276235531 32.37564388 32.37742266 0.004454353749 + 415 8 200.201625 -17.62980425 -17.6117973 0.002250868953 35.86153193 35.96382909 0.01460305558 + 416 8 200.201625 -18.76073784 -18.76227085 0.0001916264501 30.9005195 30.86930477 0.007398927993 + 417 8 200.201625 -18.72949039 -18.7265579 0.0003665608558 30.86248585 30.8891889 0.004296083588 + 418 8 200.201625 -18.76840755 -18.7685133 1.321927964e-05 30.73005908 30.73653279 0.002242791743 + 419 8 200.201625 -18.37458468 -18.37588222 0.0001621919507 32.43930883 32.44792064 0.01083725555 + 420 8 200.201625 -18.74010038 -18.74186806 0.0002209603654 30.97095351 30.94582142 0.006587161388 + 421 8 200.201625 -18.61654549 -18.60947674 0.0008835942674 31.34125019 31.37718999 0.01056524789 + 422 8 200.201625 -18.37990636 -18.37862569 0.0001600842187 32.62603837 32.63570634 0.008164590773 + 423 8 200.201625 -18.72740364 -18.72939625 0.0002490760958 30.95668232 30.94902395 0.002973428997 + 424 8 200.201625 -18.77052977 -18.77139949 0.0001087154497 30.74348873 30.74113259 0.002169265397 + 425 8 200.201625 -18.71500931 -18.71713735 0.0002660046294 31.04286095 31.02825046 0.004829636273 + 426 8 200.201625 -18.65197838 -18.65442505 0.0003058339426 31.33556825 31.32262916 0.005455968616 + 427 8 200.201625 -18.18884328 -18.18875211 1.139603979e-05 33.23589743 33.22208863 0.0191568198 + 428 8 200.201625 -18.78597787 -18.78745411 0.0001845294779 30.71628884 30.69908838 0.003753217365 + 429 8 200.201625 -18.55841828 -18.55912984 8.894498355e-05 31.82626096 31.81551763 0.009370862308 + 430 8 200.201625 -18.76160897 -18.76334394 0.000216871662 30.86599335 30.84069904 0.005893275079 + 431 8 200.201625 -18.71536039 -18.71479286 7.094067937e-05 30.94721944 30.96317402 0.002870621697 + 432 8 200.201625 -17.92901981 -17.93603642 0.0008770757911 34.41165929 34.40578313 0.01452501605 + 433 8 200.201625 -18.62754734 -18.6206866 0.0008575921659 31.29270275 31.3290308 0.01013306778 + 434 8 200.201625 -17.92549512 -17.93081234 0.0006646530462 34.37872851 34.33552317 0.02441575083 + 435 8 200.201625 -17.46706477 -17.44432291 0.002842732596 36.54280225 36.6652175 0.01641586353 + 436 8 200.201625 -18.79464866 -18.79630926 0.0002075753352 30.70938713 30.68254484 0.004515360755 + 437 8 200.201625 -17.92014791 -17.92317595 0.0003785051214 34.39699412 34.34133084 0.02817456585 + 438 8 200.201625 -18.66305695 -18.66436098 0.0001630031544 31.35538442 31.33285431 0.009314207962 + 439 8 200.201625 -17.60094345 -17.61169923 0.001344472308 35.76070814 35.68593966 0.03456367278 + 440 8 200.201625 -18.81220289 -18.81370198 0.000187386826 30.70321408 30.65843981 0.005799199887 + 441 8 200.201625 -18.75601276 -18.73813685 0.002234488302 30.69322963 30.75983264 0.01379383973 + 442 8 200.201625 -18.37956488 -18.38322679 0.0004577383284 32.44481199 32.45126966 0.006478821923 + 443 8 200.201625 -18.80430254 -18.80577552 0.0001841231212 30.71500879 30.67625814 0.005692146359 + 444 8 200.201625 -18.47664022 -18.47475705 0.0002353963008 31.97753487 31.9959509 0.01088879524 + 445 8 200.201625 -18.70843762 -18.71052377 0.0002607686452 31.05146232 31.04241522 0.0035627176 + 446 8 200.201625 -17.3374308 -17.35153546 0.001763082654 36.85821977 36.72274189 0.05282992257 + 447 8 200.201625 -17.7309355 -17.71632772 0.001825972255 35.42963714 35.51660537 0.01332683221 + 448 8 200.201625 -18.69472466 -18.69683378 0.0002636397715 31.12186169 31.11155255 0.00414484672 + 449 8 200.201625 -18.41950374 -18.42340297 0.0004874031976 32.30315793 32.30718188 0.00311797994 + 450 8 200.201625 -18.61257757 -18.61323076 8.164901349e-05 31.59963476 31.58190786 0.0102490995 + 451 8 200.201625 -18.71465122 -18.71558931 0.0001172613908 31.14741316 31.11625616 0.009954721636 + 452 8 200.201625 -18.75266244 -18.74566427 0.0008747711567 30.73473482 30.77627348 0.006402998837 + 453 8 200.201625 -17.58985642 -17.57042347 0.002429118645 36.03071422 36.13867277 0.01496767362 + 454 8 200.201625 -18.66672185 -18.66823293 0.0001888847853 31.19175388 31.19775228 0.002292114139 + 455 8 200.201625 -18.81218293 -18.81366876 0.0001857286091 30.70028355 30.65598116 0.005421063674 + 456 8 200.201625 -18.75038408 -18.73739316 0.001623864636 30.72658688 30.78324651 0.01078674622 + 457 8 200.201625 -18.47684191 -18.47688547 5.444974977e-06 32.1900159 32.18833376 0.008851856959 + 458 8 200.201625 -18.31453643 -18.31133234 0.000400510822 32.92821722 32.94791811 0.009508351086 + 459 8 200.201625 -18.69127414 -18.69356093 0.0002858493694 31.15382407 31.13966747 0.005238456725 + 460 8 200.201625 -18.10330246 -18.09696924 0.0007916530171 33.84033128 33.88370274 0.01106099934 + 461 8 200.201625 -18.14670281 -18.14205241 0.0005813005642 33.64000737 33.67527792 0.00964566167 + 462 8 200.201625 -18.66094355 -18.66331038 0.0002958533639 31.25661555 31.25161481 0.003053052445 + 463 8 200.201625 -18.77142284 -18.77240477 0.0001227415644 30.74387769 30.7398245 0.002368899438 + 464 8 200.201625 -18.75292617 -18.75472104 0.0002243589522 30.86097339 30.84696879 0.003732966723 + 465 8 200.201625 -18.77142272 -18.77330066 0.0002347421626 30.79109919 30.77192711 0.00410053446 + 466 8 200.201625 -18.52350347 -18.52332792 2.194359388e-05 31.99996933 31.99320205 0.01006940941 + 467 8 200.201625 -18.75768345 -18.75823395 6.88127051e-05 30.78955651 30.79218216 0.001904524656 + 468 8 200.201625 -18.5904803 -18.59256889 0.0002610739771 31.63152294 31.62072561 0.006714710315 + 469 8 200.201625 -18.13433971 -18.12807892 0.0007825983813 33.71208308 33.75360766 0.01132855295 + 470 8 200.201625 -18.78732511 -18.7890744 0.0002186608118 30.7615739 30.73091038 0.005582181525 + 471 8 200.201625 -17.99763497 -17.99072331 0.0008639578228 34.2774975 34.32753031 0.0100640992 + 472 8 200.201625 -18.40459715 -18.40559989 0.0001253423446 32.30582798 32.31644775 0.01035371501 + 473 8 200.201625 -18.7712298 -18.77092381 3.824813641e-05 30.70961119 30.71933479 0.00250730276 + 474 8 200.201625 -18.59498704 -18.59697853 0.0002489359173 31.60920127 31.59859157 0.006551019795 + 475 8 200.201625 -18.61078783 -18.61112908 4.265635389e-05 31.61817435 31.60040455 0.0106858373 + 476 8 200.201625 -18.78191402 -18.78348666 0.0001965796876 30.78896527 30.75864715 0.005937498913 + 477 8 200.201625 -18.69812488 -18.69215046 0.0007468020291 30.98249926 31.01998569 0.007460186251 + 478 8 200.201625 -18.59911873 -18.60188327 0.0003455676338 31.52250524 31.52162549 0.00254943698 + 479 8 200.201625 -18.63138541 -18.63412583 0.0003425528529 31.3907662 31.38613995 0.003125254564 + 480 8 200.201625 -18.69103593 -18.69193839 0.0001128071066 31.0737471 31.08264053 0.00245611887 + 481 8 200.201625 -18.76695473 -18.7673997 5.562181401e-05 30.74328425 30.74699922 0.001997238016 + 482 8 200.201625 -18.50905884 -18.51116877 0.0002637412007 31.9834399 31.97965362 0.005467209487 + 483 8 200.201625 -18.79810321 -18.79963279 0.000191197897 30.74041727 30.70287664 0.006204726575 + 484 8 200.201625 -18.7729234 -18.77306827 1.810827351e-05 30.7075587 30.71441656 0.002263841323 + 485 8 200.201625 -18.6720337 -18.67290321 0.0001086893179 31.34225956 31.31621145 0.01051121173 + 486 8 200.201625 -18.34308819 -18.34089468 0.0002741889287 32.79332348 32.80806727 0.008550784209 + 487 8 200.201625 -18.69373664 -18.69579446 0.0002572278931 31.0935755 31.09139 0.002389545549 + 488 8 200.201625 -18.70086048 -18.69940455 0.0001819908221 30.99811938 31.0199515 0.003897477227 + 489 8 200.201625 -18.76087249 -18.75849803 0.000296807839 30.72894795 30.75196603 0.003294452323 + 490 8 200.201625 -18.77009329 -18.76880081 0.0001615598714 30.69974957 30.7164453 0.002968860053 + 491 8 200.201625 -18.74560896 -18.74710089 0.0001864915957 30.99028155 30.95694666 0.00877722604 + 492 8 200.201625 -18.04302614 -18.04622779 0.0004002065512 33.87205549 33.84238403 0.02163190295 + 493 8 200.201625 -18.6063607 -18.59824479 0.001014488605 31.38426049 31.42118793 0.01146375784 + 494 8 200.201625 -18.6204596 -18.61162092 0.001104835519 31.31890469 31.35803781 0.01150845556 + 495 8 200.201625 -17.92795176 -17.93512657 0.0008968506951 34.38609895 34.36216856 0.01965473256 + 496 8 200.201625 -18.79929072 -18.80088715 0.0001995537399 30.74132993 30.7021325 0.006449539961 + 497 8 200.201625 -18.74347134 -18.74494871 0.0001846707777 30.87906807 30.87294665 0.00274100913 + 498 8 200.201625 -18.14428575 -18.14948465 0.0006498626936 33.50704938 33.51124268 0.006826225318 + 499 8 200.201625 -18.08368419 -18.07909181 0.0005740477159 33.89732159 33.93544574 0.008684869556 + 500 8 200.201625 -18.47193162 -18.47261644 8.560285758e-05 32.01337189 32.02783639 0.008321033215 + 501 8 200.201625 -18.74485582 -18.74665822 0.0002253004337 30.89904147 30.88500626 0.003723487354 + 502 8 200.201625 -18.66897005 -18.67136397 0.0002992398864 31.23428137 31.22549918 0.003772376841 + 503 8 200.201625 -17.39966914 -17.41289033 0.001652648436 36.60474687 36.50971105 0.04191652855 + 504 8 200.201625 -17.77351197 -17.78141256 0.0009875739876 35.03024445 34.97286649 0.02867276838 + 505 8 200.201625 -18.74038607 -18.74217395 0.0002234847715 30.89607621 30.88860356 0.002895626053 + 506 8 200.201625 -18.76985139 -18.76987679 3.175165093e-06 30.71970276 30.72750335 0.002348903893 + 507 8 200.201625 -18.42069694 -18.42438577 0.0004611034284 32.28649244 32.29186889 0.003192006093 + 508 8 200.201625 -18.56935834 -18.5710242 0.0002082325842 31.74325244 31.73288257 0.007621723833 + 509 8 200.201625 -18.8073557 -18.83346821 0.00326406352 30.72628008 30.41547528 0.03914653592 + 510 8 200.201625 -18.66084694 -18.66312623 0.0002849112633 31.29350003 31.28094749 0.005462159442 + 511 8 200.201625 -18.73335993 -18.73537963 0.0002524627 30.95817333 30.94272399 0.00432895221 + 512 8 200.201625 -18.44399838 -18.44703354 0.0003793944121 32.23664175 32.2377014 0.003116994874 + 513 8 200.201625 -18.78095731 -18.78257673 0.0002024272279 30.78935039 30.75973747 0.005659497757 + 514 8 200.201625 -18.61718623 -18.61757155 4.816496747e-05 31.58872881 31.57012038 0.01066045479 + 515 8 200.201625 -17.83808461 -17.8248249 0.001657464051 34.98638754 35.06541425 0.01396599462 + 516 8 200.201625 -18.78128199 -18.78290949 0.0002034376241 30.727388 30.71300403 0.003497711138 + 517 8 200.201625 -18.68106839 -18.68225296 0.0001480718159 31.12149667 31.12926123 0.002397470657 + 518 8 200.201625 -18.47061452 -18.46229665 0.001039733329 31.98598225 32.00833127 0.01576486319 + 519 8 200.201625 -18.25620501 -18.2553917 0.0001016639098 33.13261902 33.15041853 0.006488948454 + 520 8 200.201625 -18.73174084 -18.73163332 1.344021121e-05 30.88093625 30.8935044 0.002693345121 + 521 8 200.201625 -18.80651907 -18.80788792 0.0001711060175 30.71250683 30.67197783 0.005737990784 + 522 8 200.201625 -18.72454019 -18.72603215 0.0001864947237 31.08056194 31.05060159 0.008911054458 + 523 8 200.201625 -18.79139473 -18.79275448 0.0001699691646 30.79217168 30.75134868 0.007608208873 + 524 8 200.201625 -18.52999447 -18.53031454 4.00090005e-05 31.96032801 31.95264196 0.009602527868 + 525 8 200.201625 -18.66002534 -18.66074621 9.010835657e-05 31.39071877 31.36687035 0.01031119764 + 526 8 200.201625 -18.52674085 -18.52078574 0.0007443884574 31.74248294 31.76963682 0.01258602858 + 527 8 200.201625 -18.66072973 -18.66222276 0.0001866292346 31.3465767 31.3266515 0.008329302698 + 528 8 200.201625 -17.94290667 -17.94740908 0.0005628010684 34.30351275 34.26095217 0.02441287042 + 529 8 200.201625 -18.74746129 -18.7476613 2.50007441e-05 30.82325195 30.83084335 0.002343347579 + 530 8 200.201625 -17.74220781 -17.72800147 0.001775792233 35.38159444 35.46700802 0.01322709374 + 531 8 200.201625 -18.48398932 -18.48743544 0.000430765511 32.02540286 32.02832722 0.002697937669 + 532 8 200.201625 -18.73063201 -18.73260237 0.0002462950615 30.99344639 30.97323669 0.005837065571 + 533 8 200.201625 -18.41707429 -18.42087555 0.0004751579301 32.32458843 32.3279602 0.003118702688 + 534 8 200.201625 -18.7704059 -18.76983836 7.094307762e-05 30.71113519 30.72213262 0.002611096722 + 535 8 200.201625 -17.89007342 -17.89784223 0.0009711017387 34.55611348 34.53563681 0.01906831954 + 536 8 200.201625 -18.67919659 -18.68139514 0.0002748192184 31.15809324 31.15627195 0.002355772391 + 537 8 200.201625 -18.79908376 -18.80064764 0.0001954848509 30.69766636 30.66856199 0.004652461869 + 538 8 200.201625 -18.7519967 -18.74504884 0.000868482304 30.73811707 30.77938269 0.006367190478 + 539 8 200.201625 -18.65915142 -18.66005422 0.000112849556 31.39647269 31.37212149 0.01046238069 + 540 8 200.201625 -18.77166025 -18.77340211 0.0002177331222 30.8335371 30.80416434 0.006141140094 + 541 8 200.201625 -18.54987879 -18.55295657 0.0003847227516 31.7501615 31.74906423 0.002832288264 + 542 8 200.201625 -18.40687251 -18.41070213 0.0004787022846 32.33881461 32.34452344 0.004284056224 + 543 8 200.201625 -17.89938616 -17.88856291 0.00135290563 34.7171973 34.78534974 0.01268293761 + 544 8 200.201625 -18.59463153 -18.59477836 1.835365308e-05 31.68886543 31.67341166 0.01058220694 + 545 8 200.201625 -18.01829636 -18.02137446 0.0003847624197 33.97804857 33.94393986 0.02274242766 + 546 8 200.201625 -18.72981038 -18.7307373 0.0001158646687 30.90820819 30.91299611 0.002100314409 + 547 8 200.201625 -18.09460469 -18.09027425 0.0005413050494 33.85168642 33.88885464 0.008766518992 + 548 8 200.201625 -18.79197204 -18.79335343 0.000172673938 30.69498473 30.67599676 0.003891064118 + 549 8 200.201625 -18.63076867 -18.63120248 5.422603413e-05 31.32426076 31.33966545 0.003507693203 + 550 8 200.201625 -18.67631328 -18.6784368 0.000265439663 31.18397677 31.17929812 0.002788881035 + 551 8 200.201625 -18.76039243 -18.75114728 0.001155643357 30.69163246 30.73982493 0.008024318581 + 552 8 200.201625 -18.704454 -18.70583195 0.0001722434956 31.17185386 31.14421208 0.009151494364 + 553 8 200.201625 -18.75549398 -18.75681641 0.0001653042991 30.95854019 30.921787 0.009115152752 + 554 8 200.201625 -18.80538379 -18.80684013 0.0001820430224 30.7202287 30.67910581 0.006161882163 + 555 8 200.201625 -18.48228809 -18.4840621 0.0002217516288 32.11209744 32.10984834 0.005847197749 + 556 8 200.201625 -18.63352935 -18.63592691 0.0002996948571 31.4146225 31.4037294 0.005161280739 + 557 8 200.201625 -18.76287858 -18.76452336 0.0002055977706 30.90487658 30.87041301 0.008056346529 + 558 8 200.201625 -18.62619143 -18.62526181 0.0001162026123 31.33010762 31.35115512 0.005339382738 + 559 8 200.201625 -18.72114755 -18.72123383 1.078455185e-05 30.93528764 30.9458618 0.002582912633 + 560 8 200.201625 -18.76488249 -18.76046279 0.0005524621028 30.69316198 30.72575808 0.004159766977 + 561 8 200.201625 -18.73126424 -18.732629 0.0001705955158 31.04779057 31.01773725 0.008648044647 + 562 8 200.201625 -18.37843804 -18.37603134 0.0003008371558 32.64990784 32.66208798 0.008901344985 + 563 8 200.201625 -18.77180774 -18.7731619 0.0001692702342 30.88263778 30.84420089 0.008570401799 + 564 8 200.201625 -18.53731619 -18.53216409 0.0006440121433 31.69791612 31.72504262 0.01171129772 + 565 8 200.201625 -18.73365332 -18.73539263 0.0002174133694 31.01366065 30.98676475 0.007532161564 + 566 8 200.201625 -18.69061059 -18.69280383 0.000274155231 31.15322417 31.14008455 0.004990390731 + 567 8 200.201625 -18.78951171 -18.79104996 0.0001922813705 30.78005769 30.74333236 0.006709107886 + 568 8 200.201625 -18.06806397 -18.07161118 0.0004434014606 33.76578106 33.74134139 0.02021750743 + 569 8 200.201625 -18.40239755 -18.40144347 0.0001192604466 32.52374853 32.53072022 0.00826792412 + 570 8 200.201625 -18.32293195 -18.32645301 0.0004401323376 32.76118636 32.7663243 0.003859269737 + 571 8 200.201625 -18.75394552 -18.75267663 0.0001586111056 30.7700239 30.78777797 0.003004230352 + 572 8 200.201625 -18.72292611 -18.72489852 0.0002465508427 31.04370177 31.02098102 0.00676872541 + 573 8 200.201625 -18.7576314 -18.75950863 0.0002346537099 30.84667879 30.83016668 0.003860321776 + 574 8 200.201625 -18.47854592 -18.47940182 0.0001069877462 31.98668706 32.00108484 0.007812578095 + 575 8 200.201625 -18.03064904 -18.02259285 0.00100702358 34.15733362 34.21050276 0.01198935612 + 576 8 200.201625 -18.6873706 -18.68871226 0.0001677080654 31.09771547 31.10351269 0.002222814615 + 577 8 200.201625 -18.66738155 -18.6687865 0.0001756187351 31.32695091 31.30501687 0.008839803654 + 578 8 200.201625 -18.7551275 -18.75659384 0.00018329235 30.82784297 30.82069275 0.002819868163 + 579 8 200.201625 -18.59939718 -18.59995825 7.013413299e-05 31.65653522 31.64059464 0.01013288155 + 580 8 200.201625 -18.76097268 -18.76113973 2.088101242e-05 30.76098449 30.76839872 0.002315899608 + 581 8 200.201625 -18.80083287 -18.80217784 0.000168120969 30.75749472 30.71424315 0.007424221992 + 582 8 200.201625 -18.19674305 -18.20186302 0.0006399967213 33.27613166 33.2798813 0.006096460558 + 583 8 200.201625 -18.53790551 -18.54092515 0.0003774551078 31.80249416 31.80211829 0.00277446066 + 584 8 200.201625 -18.73218823 -18.73358612 0.00017473614 31.04560532 31.01497647 0.008748207271 + 585 8 200.201625 -18.74526589 -18.74091997 0.0005432402933 30.78277514 30.81498501 0.004524094162 + 586 8 200.201625 -18.71567083 -18.69908999 0.002072604817 30.87788097 30.93813246 0.01330390019 + 587 8 200.201625 -18.68651679 -18.68871417 0.0002746719303 31.15213696 31.14369227 0.003747715228 + 588 8 200.201625 -18.77936775 -18.7810821 0.0002142942558 30.753203 30.73411684 0.003955626249 + 589 8 200.201625 -17.73421129 -17.74322493 0.001126704942 35.1995983 35.14356721 0.02838669658 + 590 8 200.201625 -18.30208368 -18.29871267 0.0004213766126 32.98105085 33.0019943 0.009537238903 + 591 8 200.201625 -18.14755131 -18.15325866 0.000713418344 33.46578603 33.46490766 0.01006037224 + 592 8 200.201625 -18.6025509 -18.60290278 4.398507623e-05 31.44336507 31.46025977 0.00463809576 + 593 8 200.201625 -18.65907311 -18.66078818 0.0002143842042 31.34795483 31.32865154 0.008058784662 + 594 8 200.201625 -18.70767472 -18.7053415 0.0002916530866 30.96143432 30.98694306 0.004136091807 + 595 8 200.201625 -18.75735894 -18.74623602 0.001390365022 30.70030439 30.75310722 0.009343015248 + 596 8 200.201625 -18.1541197 -18.14838807 0.0007164542143 33.62241876 33.66053127 0.01081462908 + 597 8 200.201625 -18.62105536 -18.62371537 0.0003325018211 31.43917513 31.43454783 0.003051855344 + 598 8 200.201625 -18.67733356 -18.67834085 0.000125911786 31.31518139 31.28854353 0.01036630957 + 599 8 200.201625 -18.59540576 -18.59660671 0.0001501186827 31.65154065 31.63704651 0.009027090721 + 600 8 200.201625 -18.76283489 -18.76451397 0.0002098844561 30.88719059 30.85598004 0.007088272815 + 601 8 200.201625 -18.21957707 -18.21818192 0.0001743932852 33.09956053 33.08838733 0.01915630634 + 602 8 200.201625 -18.76810791 -18.7652206 0.0003609143312 30.69252674 30.71780143 0.003422285292 + 603 8 200.201625 -18.64958953 -18.65141935 0.0002287280509 31.37860997 31.3616151 0.007301144968 + 604 8 200.201625 -18.64869192 -18.64954351 0.0001064491127 31.4387006 31.41628364 0.01025749325 + 605 8 200.201625 -18.52823947 -18.53017605 0.0002420725543 31.91486227 31.90844345 0.006721727558 + 606 8 200.201625 -18.76041025 -18.76206564 0.0002069236799 30.90568792 30.8733052 0.007527439386 + 607 8 200.201625 -18.22395784 -18.22903582 0.0006347473863 33.12659199 33.12716182 0.009402169333 + 608 8 200.201625 -18.61160741 -18.61183888 2.893342614e-05 31.6127633 31.59525028 0.01057188058 + 609 8 200.201625 -18.7842429 -18.78582688 0.0001979977793 30.80734145 30.77042018 0.007159767729 + 610 8 200.201625 -18.33190925 -18.33189416 1.88670556e-06 32.61623614 32.62120095 0.01389077157 + 611 8 200.201625 -18.7971023 -18.79850544 0.0001753928562 30.76024631 30.71977199 0.006963819325 + 612 8 200.201625 -18.80619722 -18.80748435 0.000160890661 30.7259983 30.68323853 0.00653711956 + 613 8 200.201625 -18.7065878 -18.70876476 0.0002721203749 31.08673335 31.07104568 0.00505000986 + 614 8 200.201625 -18.02120358 -18.02219921 0.0001244539597 33.96096683 33.91912841 0.02481538015 + 615 8 200.201625 -18.16700126 -18.17025857 0.0004071638879 33.34287272 33.33269249 0.01625034745 # Strain.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 616 8 200.3335508 -38.68900207 -38.70258669 0.001698078107 9.565139267e-05 0 1.608146661e-05 - 617 8 229.4398214 -37.68676855 -37.67775132 0.001127153395 5.18219121e-05 0 7.297734186e-06 - 618 8 228.0782799 -37.90625865 -37.92256116 0.002037813473 8.592432265e-05 0 1.557722682e-05 - 619 8 217.5990433 -38.33496448 -38.35404444 0.002384995156 7.514848759e-05 0 1.257094813e-05 - 620 8 203.2571875 -37.98265247 -37.97890348 0.0004686243692 5.830731779e-05 0 9.791080986e-06 - 621 8 202.6170281 -38.12129779 -38.10663521 0.001832822021 8.065711931e-05 0 1.209969354e-05 - 622 8 166.9416446 -37.05570358 -37.06560865 0.001238133726 0.0002042539861 0 3.126440163e-05 - 623 8 211.7144728 -38.43592344 -38.44489458 0.001121392024 7.737207071e-05 0 1.286346716e-05 - 624 8 214.1832155 -38.22730582 -38.22591978 0.0001732546467 7.476668861e-05 0 1.180399417e-05 - 625 8 196.1054575 -38.69736141 -38.71102348 0.001707758969 6.957700852e-05 0 9.086086465e-06 - 626 8 177.8472768 -37.93770694 -37.9483308 0.001327982594 0.0001584142754 0 2.955514655e-05 - 627 8 189.5028666 -38.13640686 -38.13417254 0.0002792901394 0.0001190365992 0 2.101018491e-05 - 628 8 162.7593198 -36.66604298 -36.6664979 5.686440241e-05 0.0002856073422 0 4.903770585e-05 - 629 8 184.9266458 -38.44838055 -38.46259083 0.001776285231 0.0001269803213 0 2.001908871e-05 - 630 8 189.2373161 -38.08092178 -38.07805907 0.0003578386895 0.0001038939576 0 1.77865819e-05 - 631 8 187.4715245 -38.40884359 -38.41703276 0.001023646252 8.411384343e-05 0 1.143295794e-05 - 632 8 211.5385643 -38.45414098 -38.4679551 0.001726764907 9.077984104e-05 0 1.710955846e-05 - 633 8 163.0620529 -36.28138186 -36.26472406 0.002082225536 0.0002869082952 0 5.038581206e-05 - 634 8 202.9235577 -38.11919912 -38.1282619 0.00113284748 8.308738991e-05 0 1.50988678e-05 - 635 8 180.9458101 -38.06398429 -38.08222169 0.002279675307 0.000120894158 0 1.701665662e-05 - 636 8 221.7281625 -38.12628169 -38.1401102 0.001728563906 6.796029167e-05 0 9.454597983e-06 - 637 8 198.326172 -38.27957035 -38.28172569 0.0002694176018 6.212046088e-05 0 9.327378702e-06 - 638 8 191.0071238 -38.27417314 -38.28758136 0.001676026986 9.032832113e-05 0 1.579934466e-05 - 639 8 176.7300035 -37.31640148 -37.3050262 0.001421909985 0.0001457646421 0 2.330040614e-05 - 640 8 165.8100483 -36.94698049 -36.95721097 0.001278810257 0.0001616667824 0 2.657276487e-05 - 641 8 195.8480944 -38.43793403 -38.43899557 0.000132693073 9.439678375e-05 0 1.557868741e-05 - 642 8 169.2676996 -37.05623238 -37.05934352 0.0003888926202 0.0001099521175 0 1.906360451e-05 - 643 8 163.1648708 -36.7129547 -36.71493496 0.0002475321823 0.0001324122506 0 2.285218963e-05 - 644 8 188.1146032 -38.32599713 -38.33632133 0.001290525477 8.989353814e-05 0 1.328484504e-05 - 645 8 163.5437223 -36.79995486 -36.79425161 0.0007129059468 0.0002857891586 0 4.695286422e-05 - 646 8 221.1237548 -38.1969785 -38.21519129 0.00227659891 7.826182655e-05 0 1.344640988e-05 - 647 8 227.4098215 -37.96509802 -37.98550076 0.002550342366 5.271986784e-05 0 7.301381191e-06 - 648 8 194.0426321 -38.16999347 -38.15380832 0.002023144135 0.0001009463818 0 1.842021089e-05 - 649 8 218.2653475 -38.07207818 -38.07617611 0.0005122414445 7.262090418e-05 0 1.269228898e-05 - 650 8 221.0594946 -38.09389004 -38.10211299 0.001027868638 7.350227373e-05 0 1.232780021e-05 - 651 8 202.4676955 -38.39442072 -38.39252912 0.0002364497111 6.427825925e-05 0 8.624628735e-06 - 652 8 246.3593029 -36.97318638 -36.97481197 0.0002031986071 7.372023845e-05 0 1.195138467e-05 - 653 8 200.3581393 -38.18770868 -38.16239523 0.003164181275 8.59249002e-05 0 1.497684041e-05 - 654 8 141.8890198 -32.2283199 -32.18589704 0.005302857811 0.0007949941791 0 0.0001425938169 - 655 8 191.7516584 -38.3896913 -38.39299598 0.0004130844159 3.959799939e-05 0 6.333904127e-06 - 656 8 178.5473794 -37.96953604 -37.98407917 0.001817891841 0.0001101027164 0 1.450143945e-05 - 657 8 177.8713076 -37.94220556 -37.95163819 0.001179078772 0.0001463317748 0 2.43710877e-05 - 658 8 203.7057823 -38.24724333 -38.24193762 0.0006632137682 9.188882098e-05 0 1.716768522e-05 - 659 8 221.8525243 -37.87980826 -37.87591984 0.0004860526822 6.101944088e-05 0 7.832625799e-06 - 660 8 149.0403918 -34.14688035 -34.1201446 0.003341969229 0.0005425842126 0 9.27799869e-05 - 661 8 180.8623672 -38.22030391 -38.23180712 0.00143790111 0.0001324858072 0 2.37411305e-05 - 662 8 137.6430743 -30.75067541 -30.75189792 0.0001528141434 0.0008479020041 0 0.0001399318287 - 663 8 197.135318 -38.25399525 -38.23907453 0.001865090349 8.987241293e-05 0 1.367704845e-05 - 664 8 173.2294161 -37.65401301 -37.6586922 0.0005848985019 0.00016637696 0 2.627755118e-05 - 665 8 169.9240347 -37.52746857 -37.53059169 0.0003903895114 0.0002199908744 0 3.992995567e-05 - 666 8 186.4922502 -38.24489612 -38.25030306 0.0006758672644 9.373632846e-05 0 1.282530877e-05 - 667 8 231.7140705 -37.44952179 -37.44655603 0.000370720202 3.611901578e-05 0 5.350666868e-06 - 668 8 188.2844459 -38.39683418 -38.40387361 0.0008799293595 0.0001150505559 0 2.047498972e-05 - 669 8 176.2720605 -37.64584365 -37.64901469 0.0003963794445 0.0001398519062 0 1.999703213e-05 - 670 8 148.3227116 -33.98445395 -33.95941672 0.003129653458 0.0005371504726 0 9.740650729e-05 - 671 8 169.4815337 -37.40392385 -37.41150461 0.0009475953113 0.0002083323567 0 3.134954063e-05 - 672 8 223.5961964 -37.88761437 -37.88116747 0.0008058629708 9.488406308e-05 0 1.902880075e-05 - 673 8 210.7071543 -38.47200774 -38.48146633 0.001182323388 2.300876501e-05 0 2.993100617e-06 - 674 8 189.0498251 -38.35458416 -38.36376178 0.001147202197 0.0001048039494 0 1.469197154e-05 - 675 8 189.2172923 -38.17584275 -38.17149294 0.0005437263188 0.0001107401519 0 1.916134054e-05 - 676 8 165.8045836 -36.98808762 -36.99497347 0.0008607316154 0.0002103627193 0 3.503422734e-05 - 677 8 223.3891367 -37.85173284 -37.84502676 0.0008382595937 6.939955008e-05 0 1.126773023e-05 - 678 8 251.2864893 -36.70149723 -36.69980308 0.0002117693458 7.515575694e-05 0 1.19354863e-05 - 679 8 150.038164 -34.4124403 -34.39618318 0.002032139893 0.0004506517596 0 7.094863454e-05 - 680 8 176.6711513 -37.94683456 -37.9620267 0.001899017373 0.0001105269205 0 1.560065174e-05 - 681 8 173.6781768 -37.58151448 -37.58580998 0.0005369378554 0.0001846758915 0 2.972361601e-05 - 682 8 164.4272804 -36.73404541 -36.73718943 0.0003930021792 0.0003053689562 0 5.43319167e-05 - 683 8 201.9318491 -38.63089105 -38.64271162 0.001477570644 9.182710201e-05 0 1.676866289e-05 - 684 8 178.915824 -38.05711614 -38.06390433 0.0008485234579 8.979491682e-05 0 1.401972385e-05 - 685 8 186.137401 -38.34255178 -38.3506291 0.001009665045 0.0001075007799 0 1.593422645e-05 - 686 8 214.4694873 -38.20396742 -38.20349423 5.914904757e-05 7.123534866e-05 0 1.262465262e-05 - 687 8 181.5897676 -38.16082754 -38.17182774 0.001375024432 0.0001512120337 0 2.936382854e-05 - 688 8 167.515933 -37.19535776 -37.20028774 0.0006162478536 0.0001634211828 0 2.208712911e-05 - 689 8 176.0508922 -37.98652374 -37.9956655 0.001142720251 0.0001820683187 0 3.355148636e-05 - 690 8 182.8085861 -37.65443274 -37.6417173 0.001589429572 0.0001396074995 0 2.328686892e-05 - 691 8 210.0945817 -38.13903136 -38.13342759 0.000700471237 8.007914169e-05 0 1.548005327e-05 - 692 8 178.665713 -37.92143475 -37.92785728 0.0008028158195 0.0001197532899 0 2.07705556e-05 - 693 8 215.9752421 -38.03071029 -38.01680861 0.001737709651 6.099078084e-05 0 8.355340402e-06 - 694 8 165.0314682 -36.85741531 -36.86219055 0.0005969050291 0.0002759246422 0 4.623734828e-05 - 695 8 165.1229899 -36.39465459 -36.37496414 0.002461305649 0.0002562856402 0 3.99702304e-05 - 696 8 203.8768931 -38.59573678 -38.60882595 0.001636146578 6.061406887e-05 0 8.089159968e-06 - 697 8 195.7185102 -38.4116991 -38.41164674 6.545203606e-06 8.658555155e-05 0 1.438289738e-05 - 698 8 195.0149707 -38.36783103 -38.37471854 0.0008609383124 8.316504773e-05 0 1.431829548e-05 - 699 8 210.025617 -38.53801577 -38.5528798 0.001858004155 6.404353231e-05 0 9.548802093e-06 - 700 8 178.1759417 -37.74542944 -37.74907836 0.0004561155569 0.0001377860836 0 2.27221819e-05 - 701 8 215.9057921 -37.99679173 -37.98660224 0.00127368651 8.093401727e-05 0 1.475628594e-05 - 702 8 203.217777 -38.04303135 -38.05536061 0.00154115752 8.595997063e-05 0 1.608930054e-05 - 703 8 232.680727 -37.6938887 -37.70848743 0.001824841392 9.352001317e-05 0 1.74170938e-05 - 704 8 177.8274734 -37.6973625 -37.69848404 0.0001401925932 0.0001000221374 0 1.589654434e-05 - 705 8 209.6322873 -38.1661326 -38.1581976 0.0009918753886 6.679576081e-05 0 9.420527314e-06 - 706 8 189.3908007 -38.2233399 -38.2271875 0.0004809502801 8.994783153e-05 0 1.283805129e-05 - 707 8 211.7697192 -38.11990274 -38.10974495 0.001269723981 7.73792385e-05 0 1.187015986e-05 - 708 8 187.516657 -38.1904096 -38.18945929 0.0001187888618 0.0001165506195 0 2.043622817e-05 - 709 8 178.988231 -37.85526049 -37.87240443 0.00214299189 0.0001414219804 0 1.986221445e-05 - 710 8 176.9270057 -37.86994043 -37.88970065 0.002470027945 0.0001188387659 0 1.719055862e-05 - 711 8 188.9104606 -38.48920664 -38.49810833 0.00111271156 9.119688438e-05 0 1.33264347e-05 - 712 8 158.7492019 -36.10210563 -36.09178528 0.001290043173 0.0002848419761 0 4.091188815e-05 - 713 8 217.9860651 -37.65045576 -37.64255672 0.0009873795248 6.493593932e-05 0 1.123763025e-05 - 714 8 175.5110877 -37.52996805 -37.53226806 0.0002875006528 0.0001514141509 0 2.574836666e-05 - 715 8 183.072822 -37.63457697 -37.61645032 0.002265830736 9.892411344e-05 0 1.345050107e-05 - 716 8 208.5037009 -38.34567583 -38.33706113 0.00107683771 7.851709151e-05 0 1.408871675e-05 - 717 8 203.2642284 -38.58030923 -38.58927092 0.001120211596 7.230597396e-05 0 9.53446803e-06 - 718 8 195.1625734 -38.29227381 -38.28361504 0.001082345808 7.652811428e-05 0 1.159155759e-05 - 719 8 199.8729233 -38.493043 -38.49831134 0.0006585422768 6.407559598e-05 0 8.479399774e-06 - 720 8 164.697941 -36.85345911 -36.86418265 0.001340441998 0.0002803821044 0 5.266173712e-05 - 721 8 191.9163409 -38.12696488 -38.12571285 0.000156504199 5.816487503e-05 0 9.852069464e-06 - 722 8 169.4969962 -37.1530792 -37.16018574 0.0008883171939 0.0002068690096 0 3.157884228e-05 - 723 8 228.1120265 -37.83539176 -37.84172597 0.0007917758966 5.288606007e-05 0 7.387867558e-06 - 724 8 168.8944757 -37.30742584 -37.31755842 0.001266572387 0.0002067540974 0 3.031067352e-05 - 725 8 180.9898447 -38.14379855 -38.15256177 0.001095403102 0.0001547628885 0 2.6007558e-05 - 726 8 158.9971961 -35.96380447 -35.95761802 0.000773306555 0.0002902406943 0 4.615490695e-05 - 727 8 151.0609459 -34.63407664 -34.61909272 0.001872990247 0.0004839774388 0 7.394500922e-05 - 728 8 176.4503294 -37.83687878 -37.85506345 0.002273083203 0.0001453876383 0 2.481678157e-05 - 729 8 181.5066021 -37.89505745 -37.89464269 5.184456951e-05 0.0001304535208 0 2.273779512e-05 - 730 8 203.909696 -38.59096292 -38.6013366 0.001296709644 9.473725694e-05 0 1.760538892e-05 - 731 8 205.1126777 -38.62972406 -38.64391104 0.001773372931 8.758993635e-05 0 1.64724254e-05 - 732 8 184.5445717 -38.24463437 -38.25124586 0.0008264364859 0.0001213846666 0 2.00714755e-05 - 733 8 199.8401153 -38.48718509 -38.49052576 0.0004175843366 7.765085505e-05 0 1.20263561e-05 - 734 8 223.1986796 -38.00766038 -38.00996625 0.0002882338605 8.055273928e-05 0 1.404931676e-05 - 735 8 199.6805693 -38.11980968 -38.12342029 0.0004513264342 4.012828056e-05 0 5.839735335e-06 - 736 8 252.8403791 -36.60467708 -36.60069974 0.0004971674837 4.362384574e-05 0 5.800126306e-06 - 737 8 198.5107918 -38.54782094 -38.55416607 0.0007931416918 8.000184379e-05 0 1.209496801e-05 - 738 8 240.2746556 -37.128358 -37.1201504 0.001025950319 7.195797491e-05 0 1.1192463e-05 - 739 8 259.7921517 -36.1790379 -36.16807589 0.00137025083 8.573003304e-05 0 1.415277961e-05 - 740 8 208.9685096 -38.25515919 -38.25731067 0.000268935331 6.627499102e-05 0 9.766514141e-06 - 741 8 177.7599007 -37.93571133 -37.94132829 0.0007021200485 0.0001203358097 0 1.993596802e-05 - 742 8 172.6442454 -37.3897377 -37.40288021 0.001642814274 0.0001853521293 0 2.767108655e-05 - 743 8 241.5000559 -37.19108656 -37.18998008 0.0001383095722 2.75830602e-05 0 3.96021157e-06 - 744 8 196.2156966 -38.33425153 -38.32809071 0.0007701019769 7.977237308e-05 0 1.403472188e-05 - 745 8 203.9057851 -38.2783152 -38.26043357 0.002235203713 6.41778381e-05 0 9.69066418e-06 - 746 8 199.4411869 -38.49270058 -38.50073488 0.001004287582 7.615393518e-05 0 1.148113561e-05 - 747 8 161.6371721 -36.55747125 -36.54552229 0.001493619989 0.0002872565515 0 5.343415228e-05 - 748 8 190.7988936 -38.33197551 -38.33313359 0.0001447599052 6.618494988e-05 0 7.875533044e-06 - 749 8 177.5846932 -38.07878066 -38.08884104 0.001257547825 0.0001186064674 0 1.669329642e-05 - 750 8 183.4941491 -38.13629088 -38.14896174 0.001583856897 5.201778959e-05 0 7.243755734e-06 - 751 8 217.0790583 -38.11878714 -38.11551751 0.0004087041441 7.383310211e-05 0 1.286451932e-05 - 752 8 190.5854002 -38.00960079 -38.00238369 0.000902138094 6.555280674e-05 0 9.668278668e-06 - 753 8 186.9273445 -38.50128215 -38.51484545 0.001695412999 4.669013513e-05 0 6.789976075e-06 - 754 8 163.1480345 -36.62536563 -36.63011742 0.0005939734395 0.000295030191 0 5.206343555e-05 - 755 8 175.7133436 -37.50201799 -37.50782974 0.0007264689701 0.0001716294008 0 2.877944465e-05 - 756 8 187.4352249 -38.18666586 -38.19574518 0.00113491521 0.0001175308732 0 1.941788422e-05 - 757 8 235.9667545 -37.4450391 -37.44663736 0.0001997823932 9.085696566e-05 0 1.57648867e-05 - 758 8 188.7917546 -38.50931771 -38.51944094 0.001265404259 9.936125881e-05 0 1.586155376e-05 - 759 8 198.6797261 -38.54672586 -38.55319409 0.0008085285025 8.454888038e-05 0 1.462421847e-05 - 760 8 218.5738522 -38.2510991 -38.26396663 0.001608441496 6.740287313e-05 0 9.828201e-06 - 761 8 197.9237998 -38.50230621 -38.5080721 0.0007207366977 6.765619092e-05 0 1.055621755e-05 - 762 8 202.6115429 -38.26328507 -38.26933466 0.0007561991322 8.359954139e-05 0 1.519708136e-05 - 763 8 161.98975 -36.52381611 -36.530783 0.0008708607857 0.0003177930759 0 5.027858984e-05 - 764 8 192.1771401 -38.54692629 -38.55583708 0.001113848679 7.742349417e-05 0 1.295932528e-05 - 765 8 167.5395855 -37.13350655 -37.13792633 0.000552472521 7.492598247e-05 0 8.678013676e-06 - 766 8 169.0524849 -37.03521697 -37.03710464 0.0002359593183 0.0001334417549 0 2.003996311e-05 - 767 8 236.4569363 -37.52667697 -37.54088985 0.001776609924 8.22186692e-05 0 1.303315207e-05 - 768 8 182.4185299 -38.28059671 -38.29103906 0.001305293476 0.0001514956374 0 2.670496882e-05 - 769 8 190.3775792 -38.06492914 -38.05365894 0.001408774408 7.758680182e-05 0 1.271879023e-05 - 770 8 176.8166536 -38.06265153 -38.07517253 0.001565124503 0.0001663163649 0 3.068747392e-05 - 771 8 194.4023596 -38.66487556 -38.67858527 0.001713714137 8.661457775e-05 0 1.481500288e-05 - 772 8 229.8429753 -37.49601687 -37.49215139 0.0004831846072 6.333822081e-05 0 9.855296946e-06 - 773 8 205.2030871 -38.40357322 -38.40770728 0.000516757088 5.213076192e-05 0 7.682992692e-06 - 774 8 192.603993 -38.27014377 -38.27252129 0.0002971896696 7.38870335e-05 0 1.031445177e-05 - 775 8 199.8416718 -38.63634052 -38.64865823 0.001539713815 7.400080446e-05 0 1.295684572e-05 - 776 8 206.3467645 -38.1570327 -38.13954779 0.002185614008 6.871301367e-05 0 1.111787181e-05 - 777 8 189.698767 -38.15854028 -38.16755307 0.001126598319 9.645526289e-05 0 1.512379649e-05 - 778 8 199.5217211 -38.17311574 -38.14767289 0.003180355755 8.582818323e-05 0 1.420141524e-05 + 616 8 200.3335508 -38.68900179 -38.70258669 0.001698113057 9.565186643e-05 0 1.608156277e-05 + 617 8 229.4398214 -37.68676889 -37.67775132 0.001127196544 5.182495209e-05 0 7.298172495e-06 + 618 8 228.0782799 -37.90625827 -37.92256116 0.002037861352 8.592653988e-05 0 1.557756838e-05 + 619 8 217.5990433 -38.33496346 -38.35404444 0.002385123021 7.515002823e-05 0 1.257115363e-05 + 620 8 203.2571875 -37.98265342 -37.97890348 0.0004687424768 5.830887351e-05 0 9.791334031e-06 + 621 8 202.6170281 -38.12129844 -38.10663521 0.001832903296 8.065913458e-05 0 1.209999551e-05 + 622 8 166.9416446 -37.05570303 -37.06560865 0.0012382023 0.0002042435177 0 3.126256473e-05 + 623 8 211.7144728 -38.43592269 -38.44489458 0.001121486296 7.737346865e-05 0 1.286364658e-05 + 624 8 214.1832155 -38.22730582 -38.22591978 0.0001732545822 7.47689263e-05 0 1.180430186e-05 + 625 8 196.1054575 -38.69736158 -38.71102348 0.001707737721 6.957694407e-05 0 9.08607354e-06 + 626 8 177.8472768 -37.93770754 -37.9483308 0.001327907438 0.0001584098134 0 2.95542407e-05 + 627 8 189.5028666 -38.13640688 -38.13417254 0.0002792918924 0.000119036187 0 2.101015014e-05 + 628 8 162.7593198 -36.66604204 -36.6664979 5.698213209e-05 0.0002855913925 0 4.903520566e-05 + 629 8 184.9266458 -38.44838203 -38.46259083 0.001776099527 0.0001269777129 0 2.001870663e-05 + 630 8 189.2373161 -38.08092174 -38.07805907 0.00035783359 0.0001038943262 0 1.778666194e-05 + 631 8 187.4715245 -38.4088435 -38.41703276 0.001023657832 8.411252547e-05 0 1.14327751e-05 + 632 8 211.5385643 -38.45414035 -38.4679551 0.001726843449 9.078143599e-05 0 1.71098302e-05 + 633 8 163.0620529 -36.28138033 -36.26472406 0.002082033375 0.0002868930147 0 5.038282066e-05 + 634 8 202.9235577 -38.11919963 -38.1282619 0.001132784366 8.308928705e-05 0 1.509920182e-05 + 635 8 180.9458101 -38.06398427 -38.08222169 0.002279677784 0.0001208916357 0 1.701634743e-05 + 636 8 221.7281625 -38.1262812 -38.1401102 0.001728624765 6.796200825e-05 0 9.454784836e-06 + 637 8 198.326172 -38.27957016 -38.28172569 0.0002694410784 6.212151485e-05 0 9.327522978e-06 + 638 8 191.0071238 -38.27417249 -38.28758136 0.001676108218 9.032820238e-05 0 1.579931208e-05 + 639 8 176.7300035 -37.3164002 -37.3050262 0.001421749397 0.0001457613277 0 2.330018138e-05 + 640 8 165.8100483 -36.9469799 -36.95721097 0.001278883313 0.000161656213 0 2.657122608e-05 + 641 8 195.8480944 -38.43793509 -38.43899557 0.0001325595105 9.439718829e-05 0 1.557868903e-05 + 642 8 169.2676996 -37.05623147 -37.05934352 0.0003890064263 0.0001099479053 0 1.906299299e-05 + 643 8 163.1648708 -36.71295378 -36.71493496 0.0002476474388 0.0001324062273 0 2.28514266e-05 + 644 8 188.1146032 -38.32599667 -38.33632133 0.001290582961 8.989250849e-05 0 1.328474765e-05 + 645 8 163.5437223 -36.79995378 -36.79425161 0.0007127706842 0.0002857716922 0 4.694955308e-05 + 646 8 221.1237548 -38.19697768 -38.21519129 0.002276700687 7.82639317e-05 0 1.344669681e-05 + 647 8 227.4098215 -37.96509744 -37.98550076 0.002550415257 5.272192113e-05 0 7.301672215e-06 + 648 8 194.0426321 -38.16999474 -38.15380832 0.002023302267 0.0001009482624 0 1.842051635e-05 + 649 8 218.2653475 -38.07207877 -38.07617611 0.000512167194 7.262325601e-05 0 1.269270931e-05 + 650 8 221.0594946 -38.09388983 -38.10211299 0.001027895326 7.350428377e-05 0 1.23281321e-05 + 651 8 202.4676955 -38.39442112 -38.39252912 0.0002365004311 6.427898847e-05 0 8.624722605e-06 + 652 8 246.3593029 -36.97318701 -36.97481197 0.0002031203774 7.372238022e-05 0 1.19516651e-05 + 653 8 200.3581393 -38.18771035 -38.16239523 0.003164390023 8.592749392e-05 0 1.497731472e-05 + 654 8 141.8890198 -32.22832294 -32.18589704 0.005303237558 0.0007949273387 0 0.0001425816998 + 655 8 191.7516584 -38.38969283 -38.39299598 0.0004128942838 3.959778699e-05 0 6.33383739e-06 + 656 8 178.5473794 -37.96953636 -37.98407917 0.001817850836 0.0001100999621 0 1.45011719e-05 + 657 8 177.8713076 -37.94220621 -37.95163819 0.001178997275 0.0001463276505 0 2.437035126e-05 + 658 8 203.7057823 -38.24724384 -38.24193762 0.0006632770912 9.189089607e-05 0 1.716805388e-05 + 659 8 221.8525243 -37.87980926 -37.87591984 0.0004861779772 6.102191707e-05 0 7.832806743e-06 + 660 8 149.0403918 -34.14688004 -34.1201446 0.00334193005 0.0005425421144 0 9.277248336e-05 + 661 8 180.8623672 -38.22030399 -38.23180712 0.001437891445 0.000132481799 0 2.374044652e-05 + 662 8 137.6430743 -30.75067723 -30.75189792 0.0001525863087 0.0008478360848 0 0.0001399223898 + 663 8 197.135318 -38.25399699 -38.23907453 0.001865307148 8.987368694e-05 0 1.367724269e-05 + 664 8 173.2294161 -37.65401281 -37.6586922 0.0005849239339 0.0001663713111 0 2.627670756e-05 + 665 8 169.9240347 -37.52746913 -37.53059169 0.000390319576 0.0002199781681 0 3.992745905e-05 + 666 8 186.4922502 -38.24489666 -38.25030306 0.0006757994994 9.373511935e-05 0 1.282517361e-05 + 667 8 231.7140705 -37.44952369 -37.44655603 0.0003709571321 3.612101668e-05 0 5.350798343e-06 + 668 8 188.2844459 -38.39683433 -38.40387361 0.0008799095774 0.0001150494083 0 2.047477688e-05 + 669 8 176.2720605 -37.64584351 -37.64901469 0.0003963976809 0.0001398472609 0 1.999640383e-05 + 670 8 148.3227116 -33.9844539 -33.95941672 0.003129647704 0.0005371046372 0 9.739829648e-05 + 671 8 169.4815337 -37.40392308 -37.41150461 0.000947690729 0.0002083233424 0 3.134838333e-05 + 672 8 223.5961964 -37.88761469 -37.88116747 0.0008059024676 9.488657888e-05 0 1.902928889e-05 + 673 8 210.7071543 -38.47200694 -38.48146633 0.001182424066 2.300922039e-05 0 2.99314086e-06 + 674 8 189.0498251 -38.35458372 -38.36376178 0.001147257943 0.0001048027015 0 1.46918256e-05 + 675 8 189.2172923 -38.17584385 -38.17149294 0.0005438638397 0.0001107404791 0 1.91614175e-05 + 676 8 165.8045836 -36.98808622 -36.99497347 0.0008609063984 0.000210350609 0 3.503226931e-05 + 677 8 223.3891367 -37.85173352 -37.84502676 0.0008383452939 6.940207997e-05 0 1.126803655e-05 + 678 8 251.2864893 -36.70149785 -36.69980308 0.0002118463533 7.515892093e-05 0 1.193587641e-05 + 679 8 150.038164 -34.41243931 -34.39618318 0.002032015987 0.0004506173566 0 7.094386586e-05 + 680 8 176.6711513 -37.94683433 -37.9620267 0.00189904638 0.0001105230248 0 1.56001515e-05 + 681 8 173.6781768 -37.58151422 -37.58580998 0.000536969536 0.0001846678477 0 2.972207079e-05 + 682 8 164.4272804 -36.73404298 -36.73718943 0.000393306772 0.0003053545494 0 5.432995601e-05 + 683 8 201.9318491 -38.6308909 -38.64271162 0.001477590429 9.182793132e-05 0 1.676881837e-05 + 684 8 178.915824 -38.05711719 -38.06390433 0.0008483928318 8.979089667e-05 0 1.401912544e-05 + 685 8 186.137401 -38.34255314 -38.3506291 0.001009494578 0.0001074991027 0 1.593390785e-05 + 686 8 214.4694873 -38.2039676 -38.20349423 5.917104872e-05 7.123738757e-05 0 1.262502052e-05 + 687 8 181.5897676 -38.16082777 -38.17182774 0.001374996628 0.0001512081239 0 2.936299349e-05 + 688 8 167.515933 -37.1953563 -37.20028774 0.0006164301302 0.0001634142417 0 2.208647351e-05 + 689 8 176.0508922 -37.98652457 -37.9956655 0.001142616791 0.0001820613461 0 3.355022809e-05 + 690 8 182.8085861 -37.65443303 -37.6417173 0.001589466417 0.0001396055456 0 2.32864336e-05 + 691 8 210.0945817 -38.13903245 -38.13342759 0.0007006069398 8.008181722e-05 0 1.548056507e-05 + 692 8 178.665713 -37.92143544 -37.92785728 0.000802729864 0.0001197488576 0 2.076982429e-05 + 693 8 215.9752421 -38.03071102 -38.01680861 0.001737801463 6.099345495e-05 0 8.355789878e-06 + 694 8 165.0314682 -36.85741316 -36.86219055 0.0005971741301 0.0002759078594 0 4.623447885e-05 + 695 8 165.1229899 -36.39465194 -36.37496414 0.002460975521 0.0002562720956 0 3.996770096e-05 + 696 8 203.8768931 -38.59573659 -38.60882595 0.001636169911 6.061466221e-05 0 8.089240079e-06 + 697 8 195.7185102 -38.41169951 -38.41164674 6.595696587e-06 8.65857827e-05 0 1.438301137e-05 + 698 8 195.0149707 -38.36783057 -38.37471854 0.0008609959366 8.316533808e-05 0 1.431834984e-05 + 699 8 210.025617 -38.53801479 -38.5528798 0.001858126595 6.404460009e-05 0 9.548948316e-06 + 700 8 178.1759417 -37.74542964 -37.74907836 0.0004560901244 0.0001377822456 0 2.272161785e-05 + 701 8 215.9057921 -37.99679295 -37.98660224 0.001273838407 8.093702605e-05 0 1.475684462e-05 + 702 8 203.217777 -38.04303212 -38.05536061 0.00154106102 8.596219765e-05 0 1.608969823e-05 + 703 8 232.680727 -37.69388864 -37.70848743 0.001824848879 9.352238478e-05 0 1.741747267e-05 + 704 8 177.8274734 -37.69736244 -37.69848404 0.0001401999353 0.0001000187928 0 1.589597179e-05 + 705 8 209.6322873 -38.16613353 -38.1581976 0.0009919907125 6.679790761e-05 0 9.420783051e-06 + 706 8 189.3908007 -38.22333961 -38.2271875 0.0004809863767 8.994729002e-05 0 1.283798437e-05 + 707 8 211.7697192 -38.1199037 -38.10974495 0.001269843317 7.738216315e-05 0 1.187062744e-05 + 708 8 187.516657 -38.19041113 -38.18945929 0.0001189793854 0.000116549757 0 2.043618298e-05 + 709 8 178.988231 -37.85526105 -37.87240443 0.002142922306 0.0001414184348 0 1.986176198e-05 + 710 8 176.9270057 -37.8699407 -37.88970065 0.002469994012 0.0001188355274 0 1.719012565e-05 + 711 8 188.9104606 -38.48920711 -38.49810833 0.001112652665 9.119586443e-05 0 1.332633576e-05 + 712 8 158.7492019 -36.10210454 -36.09178528 0.001289907483 0.0002848209654 0 4.090885095e-05 + 713 8 217.9860651 -37.65045986 -37.64255672 0.0009878926648 6.493865308e-05 0 1.123805816e-05 + 714 8 175.5110877 -37.52996755 -37.53226806 0.0002875632349 0.0001514099397 0 2.574758877e-05 + 715 8 183.072822 -37.63457737 -37.61645032 0.002265881283 9.892357528e-05 0 1.345059485e-05 + 716 8 208.5037009 -38.34567575 -38.33706113 0.001076826956 7.851891539e-05 0 1.408905915e-05 + 717 8 203.2642284 -38.58030909 -38.58927092 0.00112022858 7.230667024e-05 0 9.534541993e-06 + 718 8 195.1625734 -38.29227498 -38.28361504 0.00108249284 7.652887337e-05 0 1.159167401e-05 + 719 8 199.8729233 -38.49304326 -38.49831134 0.0006585102717 6.407599598e-05 0 8.47945696e-06 + 720 8 164.697941 -36.85345875 -36.86418265 0.001340488012 0.0002803640475 0 5.265797096e-05 + 721 8 191.9163409 -38.12696453 -38.12571285 0.0001564602743 5.816503243e-05 0 9.852044788e-06 + 722 8 169.4969962 -37.15307914 -37.16018574 0.0008883245504 0.0002068609572 0 3.15773118e-05 + 723 8 228.1120265 -37.83539171 -37.84172597 0.000791783025 5.288804707e-05 0 7.388091665e-06 + 724 8 168.8944757 -37.30742515 -37.31755842 0.001266659341 0.0002067444179 0 3.030916057e-05 + 725 8 180.9898447 -38.1437995 -38.15256177 0.001095284114 0.0001547589141 0 2.600691229e-05 + 726 8 158.9971961 -35.96380193 -35.95761802 0.0007729887954 0.0002902255432 0 4.615340561e-05 + 727 8 151.0609459 -34.63407543 -34.61909272 0.001872838383 0.0004839510766 0 7.394246745e-05 + 728 8 176.4503294 -37.83687922 -37.85506345 0.00227302925 0.0001453821318 0 2.481579901e-05 + 729 8 181.5066021 -37.89505808 -37.89464269 5.192315662e-05 0.0001304506073 0 2.273730814e-05 + 730 8 203.909696 -38.59096266 -38.6013366 0.001296743008 9.473850361e-05 0 1.76056299e-05 + 731 8 205.1126777 -38.62972341 -38.64391104 0.001773453948 8.759095623e-05 0 1.647261185e-05 + 732 8 184.5445717 -38.24463573 -38.25124586 0.0008262664803 0.0001213825912 0 2.007118304e-05 + 733 8 199.8401153 -38.48718548 -38.49052576 0.0004175355955 7.765142322e-05 0 1.202645854e-05 + 734 8 223.1986796 -38.00766009 -38.00996625 0.0002882697141 8.055533497e-05 0 1.404964883e-05 + 735 8 199.6805693 -38.11980976 -38.12342029 0.0004513161181 4.012871004e-05 0 5.839774644e-06 + 736 8 252.8403791 -36.60467775 -36.60069974 0.000497250998 4.362622093e-05 0 5.800414461e-06 + 737 8 198.5107918 -38.54782154 -38.55416607 0.0007930665431 8.000233616e-05 0 1.209506428e-05 + 738 8 240.2746556 -37.12835962 -37.1201504 0.001026152991 7.196035985e-05 0 1.119271318e-05 + 739 8 259.7921517 -36.17903854 -36.16807589 0.00137033142 8.573248044e-05 0 1.415301596e-05 + 740 8 208.9685096 -38.25515989 -38.25731067 0.0002688475667 6.62769562e-05 0 9.766768348e-06 + 741 8 177.7599007 -37.93571206 -37.94132829 0.0007020287773 0.0001203311204 0 1.99352064e-05 + 742 8 172.6442454 -37.38973837 -37.40288021 0.001642729557 0.0001853464431 0 2.767064783e-05 + 743 8 241.5000559 -37.19108733 -37.18998008 0.0001384067498 2.758449295e-05 0 3.960379498e-06 + 744 8 196.2156966 -38.33425212 -38.32809071 0.0007701762906 7.977303582e-05 0 1.403479802e-05 + 745 8 203.9057851 -38.27831601 -38.26043357 0.002235305183 6.417934147e-05 0 9.690866397e-06 + 746 8 199.4411869 -38.49270061 -38.50073488 0.001004283446 7.615440794e-05 0 1.148120704e-05 + 747 8 161.6371721 -36.55747018 -36.54552229 0.001493485917 0.0002872363855 0 5.343042756e-05 + 748 8 190.7988936 -38.33197655 -38.33313359 0.0001446297125 6.61851655e-05 0 7.875518902e-06 + 749 8 177.5846932 -38.07878165 -38.08884104 0.001257423163 0.000118602778 0 1.669279909e-05 + 750 8 183.4941491 -38.13629079 -38.14896174 0.00158386899 5.201648347e-05 0 7.243552467e-06 + 751 8 217.0790583 -38.1187873 -38.11551751 0.0004087232175 7.383534434e-05 0 1.286490531e-05 + 752 8 190.5854002 -38.00960069 -38.00238369 0.0009021249034 6.555276633e-05 0 9.668217029e-06 + 753 8 186.9273445 -38.50128355 -38.51484545 0.00169523789 4.668932778e-05 0 6.789835811e-06 + 754 8 163.1480345 -36.62536379 -36.63011742 0.0005942033321 0.0002950135761 0 5.206052484e-05 + 755 8 175.7133436 -37.50201783 -37.50782974 0.0007264883235 0.0001716260945 0 2.877899224e-05 + 756 8 187.4352249 -38.18666547 -38.19574518 0.001134963534 0.0001175302187 0 1.941783691e-05 + 757 8 235.9667545 -37.44503979 -37.44663736 0.0001996958052 9.085965042e-05 0 1.576522309e-05 + 758 8 188.7917546 -38.50931842 -38.51944094 0.001265314401 9.935993794e-05 0 1.586135015e-05 + 759 8 198.6797261 -38.54672635 -38.55319409 0.0008084670611 8.454946359e-05 0 1.462436025e-05 + 760 8 218.5738522 -38.25109833 -38.26396663 0.001608537217 6.740437564e-05 0 9.828373314e-06 + 761 8 197.9237998 -38.50230642 -38.5080721 0.0007207101233 6.765638008e-05 0 1.05562173e-05 + 762 8 202.6115429 -38.26328527 -38.26933466 0.0007561742151 8.360131716e-05 0 1.519744708e-05 + 763 8 161.98975 -36.52381648 -36.530783 0.0008708153465 0.0003177760264 0 5.027555656e-05 + 764 8 192.1771401 -38.54692677 -38.55583708 0.001113788897 7.742294499e-05 0 1.295922584e-05 + 765 8 167.5395855 -37.13350481 -37.13792633 0.0005526900662 7.492273242e-05 0 8.677670895e-06 + 766 8 169.0524849 -37.03521571 -37.03710464 0.0002361168381 0.0001334344122 0 2.003872764e-05 + 767 8 236.4569363 -37.52667701 -37.54088985 0.001776604625 8.222171663e-05 0 1.303342758e-05 + 768 8 182.4185299 -38.28059759 -38.29103906 0.001305183795 0.0001514926106 0 2.670442636e-05 + 769 8 190.3775792 -38.06492959 -38.05365894 0.001408831485 7.758697086e-05 0 1.271874462e-05 + 770 8 176.8166536 -38.06265271 -38.07517253 0.001564976951 0.0001663099553 0 3.068635209e-05 + 771 8 194.4023596 -38.66487612 -38.67858527 0.001713643699 8.661441163e-05 0 1.481497229e-05 + 772 8 229.8429753 -37.49601896 -37.49215139 0.0004834464247 6.334027133e-05 0 9.8555576e-06 + 773 8 205.2030871 -38.40357353 -38.40770728 0.0005167185693 5.213201662e-05 0 7.683153403e-06 + 774 8 192.603993 -38.27014338 -38.27252129 0.0002972385992 7.38870664e-05 0 1.031445298e-05 + 775 8 199.8416718 -38.63634062 -38.64865823 0.001539701522 7.400143237e-05 0 1.295695436e-05 + 776 8 206.3467645 -38.15703361 -38.13954779 0.002185727175 6.871551371e-05 0 1.111826858e-05 + 777 8 189.698767 -38.15853975 -38.16755307 0.001126665579 9.645496133e-05 0 1.512372093e-05 + 778 8 199.5217211 -38.17311714 -38.14767289 0.003180531242 8.582987676e-05 0 1.420162512e-05 # aIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 779 216 5415.868678 -1039.810644 -1039.913414 0.0004757865669 0.7909020391 1.017938253 0.008877620997 - 780 216 5415.868678 -1039.834969 -1039.940401 0.0004881129229 0.4822068314 0.4416147911 0.006397066818 - 781 216 5415.868678 -1039.841664 -1039.942313 0.0004659711712 0.417446854 0.3740876674 0.006529912236 - 782 216 5415.868678 -1039.847258 -1039.948068 0.0004667119181 0.3369797918 0.220094134 0.006374913517 - 783 216 5415.868678 -1039.850764 -1039.950337 0.000460985996 0.2853281369 0.1757734766 0.006908735101 - 784 216 5415.868678 -1039.851674 -1039.95188 0.0004639185337 0.2824107326 0.1165465795 0.006438771617 - 785 216 5415.868678 -1039.852104 -1039.952499 0.000464792313 0.2915091539 0.1440125494 0.00621837422 - 786 216 5415.868678 -1039.853287 -1039.952996 0.0004616194518 0.279327709 0.1072842068 0.006290820018 - 787 216 5415.868678 -1039.719248 -1039.962403 0.001125715954 1.142080835 1.1595725 0.01185314505 - 788 216 5415.868678 -1039.758689 -1039.990461 0.001073019887 0.7589630964 0.4417744661 0.009896417845 - 789 216 5415.868678 -1039.769678 -1039.988357 0.001012401897 0.6588118379 0.3432431721 0.0105355394 - 790 216 5415.868678 -1039.777015 -1039.992099 0.0009957563638 0.6140432566 0.2217566222 0.01068447098 - 791 216 5415.868678 -1039.783784 -1039.993394 0.0009704154642 0.5769773226 0.1853806847 0.01120455326 - 792 216 5415.868678 -1039.785247 -1039.993081 0.0009621971323 0.5705998802 0.2083624888 0.01129813181 - 793 216 5415.868678 -1039.810644 -1039.913414 0.0004757865669 0.7909020391 1.017938253 0.008877620997 - 794 216 5415.868678 -1039.834969 -1039.940401 0.0004881129229 0.4822068314 0.4416147911 0.006397066818 - 795 216 5415.868678 -1039.841664 -1039.942313 0.0004659711712 0.417446854 0.3740876674 0.006529912236 - 796 216 5415.868678 -1039.847258 -1039.948068 0.0004667119181 0.3369797918 0.220094134 0.006374913517 - 797 216 5415.868678 -1039.850764 -1039.950337 0.000460985996 0.2853281369 0.1757734766 0.006908735101 - 798 216 5415.868678 -1039.851674 -1039.95188 0.0004639185337 0.2824107326 0.1165465795 0.006438771617 - 799 216 5415.868678 -1039.852104 -1039.952499 0.000464792313 0.2915091539 0.1440125494 0.00621837422 - 800 216 5415.868678 -1039.853287 -1039.952996 0.0004616194518 0.279327709 0.1072842068 0.006290820018 - 801 216 5415.868678 -1039.810644 -1039.913414 0.0004757865669 0.7909020391 1.017938253 0.008877620997 - 802 216 5415.868678 -1039.834969 -1039.940401 0.0004881129229 0.4822068314 0.4416147911 0.006397066818 - 803 216 5415.868678 -1039.841664 -1039.942313 0.0004659711712 0.417446854 0.3740876674 0.006529912236 - 804 216 5415.868678 -1039.847258 -1039.948068 0.0004667119181 0.3369797918 0.220094134 0.006374913517 - 805 216 5415.868678 -1039.850764 -1039.950337 0.000460985996 0.2853281369 0.1757734766 0.006908735101 - 806 216 5415.868678 -1039.851674 -1039.95188 0.0004639185337 0.2824107326 0.1165465795 0.006438771617 - 807 216 5415.868678 -1039.852104 -1039.952499 0.000464792313 0.2915091539 0.1440125494 0.00621837422 - 808 216 5415.868678 -1039.853287 -1039.952996 0.0004616194518 0.279327709 0.1072842068 0.006290820018 - 809 216 5415.868678 -1039.819268 -1039.947071 0.0005916813764 0.624872452 0.7413807657 0.00725775396 - 810 216 5415.868678 -1039.834597 -1039.966695 0.0006115676979 0.443875923 0.4245499835 0.006125317476 - 811 216 5415.868678 -1039.843661 -1039.974893 0.0006075557497 0.3153775525 0.2530880664 0.006828132741 - 812 216 5415.868678 -1039.845753 -1039.977291 0.0006089744399 0.2846087938 0.129504055 0.006137807253 - 813 216 5415.868678 -1039.846557 -1039.977676 0.0006070304619 0.2744068325 0.1182526597 0.006046776886 - 814 216 5415.868678 -1039.846982 -1039.978139 0.0006072104553 0.2699716365 0.07186824953 0.006070983728 - 815 216 5415.868678 -1039.847125 -1039.978057 0.0006061667646 0.2714178895 0.08924101881 0.006452667576 - 816 216 5415.868678 -1039.847295 -1039.978138 0.000605757457 0.2723859415 0.06099855641 0.006417255303 - 817 216 5415.868678 -1039.847277 -1039.977959 0.0006050105385 0.275477477 0.06363151345 0.006424634984 - 818 216 5415.868678 -1039.769189 -1040.021046 0.001166002186 0.6108287682 0.7322829425 0.008792704929 - 819 216 5415.868678 -1039.780167 -1040.03964 0.001201264672 0.4937953507 0.4170669564 0.008448518871 - 820 216 5415.868678 -1039.782337 -1040.046627 0.001223564315 0.5246552258 0.2544630439 0.009209959098 - 821 216 5415.868678 -1039.784801 -1040.048072 0.001218847384 0.5065156934 0.1307610506 0.008805721148 - 822 216 5415.868678 -1039.7859 -1040.047681 0.00121194936 0.5004771339 0.1384518274 0.008649317586 - 823 216 5415.868678 -1039.786297 -1040.048038 0.001211763549 0.5175266738 0.08134266113 0.008734707974 - 824 216 5415.868678 -1039.786283 -1040.047773 0.001210602895 0.5361869622 0.09315793582 0.008934266115 - 825 216 5415.868678 -1039.787694 -1040.047133 0.001201103558 0.5319200838 0.06687219325 0.008900714328 - 826 216 5415.868678 -1039.789841 -1040.045233 0.001182371712 0.5279426576 0.08595855114 0.009012427133 - 827 216 5415.868678 -1039.719248 -1039.962403 0.001125715954 1.142080835 1.1595725 0.01185314505 - 828 216 5415.868678 -1039.758689 -1039.990461 0.001073019887 0.7589630964 0.4417744661 0.009896417845 - 829 216 5415.868678 -1039.769678 -1039.988357 0.001012401897 0.6588118379 0.3432431721 0.0105355394 - 830 216 5415.868678 -1039.777015 -1039.992099 0.0009957563638 0.6140432566 0.2217566222 0.01068447098 - 831 216 5415.868678 -1039.783784 -1039.993394 0.0009704154642 0.5769773226 0.1853806847 0.01120455326 - 832 216 5415.868678 -1039.785247 -1039.993081 0.0009621971323 0.5705998802 0.2083624888 0.01129813181 + 779 216 5415.868678 -1039.810638 -1039.913414 0.000475817934 0.7908453706 1.017938253 0.00887792571 + 780 216 5415.868678 -1039.83496 -1039.940401 0.000488154643 0.4821880233 0.4416147911 0.00639702109 + 781 216 5415.868678 -1039.841654 -1039.942313 0.000466015385 0.4174423784 0.3740876674 0.006529851822 + 782 216 5415.868678 -1039.847249 -1039.948068 0.0004667560501 0.3369747877 0.220094134 0.006374820356 + 783 216 5415.868678 -1039.850755 -1039.950337 0.0004610296759 0.2853210325 0.1757734766 0.006908579125 + 784 216 5415.868678 -1039.851664 -1039.95188 0.0004639619833 0.2824033978 0.1165465795 0.006438661107 + 785 216 5415.868678 -1039.852094 -1039.952499 0.0004648354938 0.2915021701 0.1440125494 0.00621825641 + 786 216 5415.868678 -1039.853277 -1039.952996 0.0004616627392 0.2793208878 0.1072842068 0.006290779169 + 787 216 5415.868678 -1039.719247 -1039.962403 0.001125723319 1.142002702 1.1595725 0.01185348845 + 788 216 5415.868678 -1039.758684 -1039.990461 0.00107304533 0.7589264701 0.4417744661 0.009895997148 + 789 216 5415.868678 -1039.769672 -1039.988357 0.001012432308 0.6587898325 0.3432431721 0.01053518293 + 790 216 5415.868678 -1039.777008 -1039.992099 0.0009957879837 0.6140227028 0.2217566222 0.0106841028 + 791 216 5415.868678 -1039.783777 -1039.993394 0.0009704482934 0.5769587866 0.1853806847 0.0112042626 + 792 216 5415.868678 -1039.78524 -1039.993081 0.0009622302513 0.5705819769 0.2083624888 0.0112978411 + 793 216 5415.868678 -1039.810638 -1039.913414 0.000475817934 0.7908453706 1.017938253 0.00887792571 + 794 216 5415.868678 -1039.83496 -1039.940401 0.000488154643 0.4821880233 0.4416147911 0.00639702109 + 795 216 5415.868678 -1039.841654 -1039.942313 0.000466015385 0.4174423784 0.3740876674 0.006529851822 + 796 216 5415.868678 -1039.847249 -1039.948068 0.0004667560501 0.3369747877 0.220094134 0.006374820356 + 797 216 5415.868678 -1039.850755 -1039.950337 0.0004610296759 0.2853210325 0.1757734766 0.006908579125 + 798 216 5415.868678 -1039.851664 -1039.95188 0.0004639619833 0.2824033978 0.1165465795 0.006438661107 + 799 216 5415.868678 -1039.852094 -1039.952499 0.0004648354938 0.2915021701 0.1440125494 0.00621825641 + 800 216 5415.868678 -1039.853277 -1039.952996 0.0004616627392 0.2793208878 0.1072842068 0.006290779169 + 801 216 5415.868678 -1039.810638 -1039.913414 0.000475817934 0.7908453706 1.017938253 0.00887792571 + 802 216 5415.868678 -1039.83496 -1039.940401 0.000488154643 0.4821880233 0.4416147911 0.00639702109 + 803 216 5415.868678 -1039.841654 -1039.942313 0.000466015385 0.4174423784 0.3740876674 0.006529851822 + 804 216 5415.868678 -1039.847249 -1039.948068 0.0004667560501 0.3369747877 0.220094134 0.006374820356 + 805 216 5415.868678 -1039.850755 -1039.950337 0.0004610296759 0.2853210325 0.1757734766 0.006908579125 + 806 216 5415.868678 -1039.851664 -1039.95188 0.0004639619833 0.2824033978 0.1165465795 0.006438661107 + 807 216 5415.868678 -1039.852094 -1039.952499 0.0004648354938 0.2915021701 0.1440125494 0.00621825641 + 808 216 5415.868678 -1039.853277 -1039.952996 0.0004616627392 0.2793208878 0.1072842068 0.006290779169 + 809 216 5415.868678 -1039.819259 -1039.947071 0.0005917214968 0.6248439038 0.7413807657 0.007257904505 + 810 216 5415.868678 -1039.834587 -1039.966695 0.0006116118938 0.4438648629 0.4245499835 0.006125332449 + 811 216 5415.868678 -1039.843652 -1039.974893 0.0006076006336 0.3153769418 0.2530880664 0.006828137121 + 812 216 5415.868678 -1039.845743 -1039.977291 0.0006090191895 0.2846083615 0.129504055 0.006137806865 + 813 216 5415.868678 -1039.846548 -1039.977676 0.0006070750176 0.2744060698 0.1182526597 0.00604680368 + 814 216 5415.868678 -1039.846972 -1039.978139 0.0006072549335 0.2699708532 0.07186824953 0.006071019897 + 815 216 5415.868678 -1039.847116 -1039.978057 0.0006062111458 0.271417089 0.08924101881 0.006452719032 + 816 216 5415.868678 -1039.847285 -1039.978138 0.0006058017662 0.2723847177 0.06099855641 0.006417310026 + 817 216 5415.868678 -1039.847267 -1039.977959 0.0006050547795 0.275475896 0.06363151345 0.00642468613 + 818 216 5415.868678 -1039.76918 -1040.021046 0.001166042806 0.6108081687 0.7322829425 0.008792820145 + 819 216 5415.868678 -1039.780157 -1040.03964 0.001201308987 0.4937934609 0.4170669564 0.008448572548 + 820 216 5415.868678 -1039.782327 -1040.046627 0.001223609217 0.5246572602 0.2544630439 0.009210089878 + 821 216 5415.868678 -1039.784791 -1040.048072 0.001218892596 0.5065173074 0.1307610506 0.008805855102 + 822 216 5415.868678 -1039.785891 -1040.047681 0.001211994738 0.5004783679 0.1384518274 0.008649415031 + 823 216 5415.868678 -1039.786287 -1040.048038 0.00121180898 0.5175289273 0.08134266113 0.008734825384 + 824 216 5415.868678 -1039.786273 -1040.047773 0.00121064837 0.5361902605 0.09315793582 0.008934301572 + 825 216 5415.868678 -1039.787684 -1040.047133 0.001201148943 0.5319223186 0.06687219325 0.008900748196 + 826 216 5415.868678 -1039.789831 -1040.045233 0.001182416907 0.527942943 0.08595855114 0.009012583417 + 827 216 5415.868678 -1039.719247 -1039.962403 0.001125723319 1.142002702 1.1595725 0.01185348845 + 828 216 5415.868678 -1039.758684 -1039.990461 0.00107304533 0.7589264701 0.4417744661 0.009895997148 + 829 216 5415.868678 -1039.769672 -1039.988357 0.001012432308 0.6587898325 0.3432431721 0.01053518293 + 830 216 5415.868678 -1039.777008 -1039.992099 0.0009957879837 0.6140227028 0.2217566222 0.0106841028 + 831 216 5415.868678 -1039.783777 -1039.993394 0.0009704482934 0.5769587866 0.1853806847 0.0112042626 + 832 216 5415.868678 -1039.78524 -1039.993081 0.0009622302513 0.5705819769 0.2083624888 0.0112978411 # aP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 833 216 5415.868678 -1045.065237 -1045.371605 0.001418370074 0.8011827975 0.2056122414 0.01076526465 - 834 216 5415.868678 -1045.071956 -1045.387251 0.001459698793 0.6615325231 0.5634887309 0.01282345702 - 835 216 5415.868678 -1045.070877 -1045.372662 0.001397149932 0.7256369713 0.1267534799 0.01087043417 - 836 216 5415.868678 -1045.076609 -1045.3726 0.00137033095 0.6411020587 0.1260010575 0.01128183282 - 837 216 5415.868678 -1045.078594 -1045.373362 0.001364665378 0.6149723911 0.1115001942 0.01106033455 - 838 216 5415.868678 -1045.082023 -1045.374601 0.001354528335 0.5610950265 0.200863598 0.0106963318 - 839 216 5415.868678 -1045.082296 -1045.374654 0.001353508745 0.5533658024 0.2537893242 0.01066799452 - 840 216 5415.868678 -1045.082346 -1045.375055 0.001355135062 0.5495833183 0.2678066546 0.01067179427 - 841 216 5415.868678 -1045.082222 -1045.37638 0.001361843041 0.5425411691 0.3115796338 0.01067403399 - 842 216 5415.868678 -1045.080637 -1045.37952 0.001383714639 0.5509412215 0.399180933 0.01098606129 - 843 216 5415.868678 -875.3019787 -875.1039748 0.0009166848205 22.55026704 21.65242249 0.1134566256 - 844 216 5415.868678 -891.5587943 -891.3737103 0.0008568704952 14.33898347 15.02942454 0.1413271803 - 845 216 5415.868678 -1045.589053 -1045.918791 0.001526565082 0.2546208844 0.08711264222 0.005239305896 - 846 216 5415.868678 -1045.589519 -1045.91902 0.001525469197 0.2392037486 0.05122783398 0.005238090696 - 847 216 5415.868678 -1045.589801 -1045.919073 0.001524407726 0.2294435805 0.051086047 0.005328222173 - 848 216 5415.868678 -1045.589964 -1045.919187 0.00152418416 0.2253017083 0.03946791996 0.005225366613 - 849 216 5415.868678 -1045.590216 -1045.919279 0.001523441838 0.2189519452 0.05102014202 0.00512629644 - 850 216 5415.868678 -1045.590342 -1045.919343 0.001523153797 0.2154320509 0.03612120006 0.005027088157 - 851 216 5415.868678 -1045.590457 -1045.919359 0.001522694831 0.2116925704 0.02945396537 0.004959816538 - 852 216 5415.868678 -1045.590482 -1045.919408 0.001522803801 0.2109244047 0.01787469703 0.005033824487 - 853 216 5415.868678 -1045.590491 -1045.919437 0.001522899309 0.2106636201 0.01385266321 0.005124193707 + 833 216 5415.868678 -1045.065221 -1045.371605 0.001418441699 0.801164225 0.2056122414 0.0107651657 + 834 216 5415.868678 -1045.07194 -1045.387251 0.001459771438 0.6615176103 0.5634887309 0.01282321356 + 835 216 5415.868678 -1045.070862 -1045.372662 0.001397221876 0.7256170371 0.1267534799 0.01087032015 + 836 216 5415.868678 -1045.076593 -1045.3726 0.001370403352 0.6410809756 0.1260010575 0.01128154866 + 837 216 5415.868678 -1045.078578 -1045.373362 0.001364737846 0.6149509059 0.1115001942 0.01106009175 + 838 216 5415.868678 -1045.082007 -1045.374601 0.001354601022 0.5610734179 0.200863598 0.01069609574 + 839 216 5415.868678 -1045.08228 -1045.374654 0.001353581516 0.5533446973 0.2537893242 0.01066775093 + 840 216 5415.868678 -1045.08233 -1045.375055 0.001355207869 0.5495622579 0.2678066546 0.01067155036 + 841 216 5415.868678 -1045.082206 -1045.37638 0.001361915942 0.5425204126 0.3115796338 0.01067378198 + 842 216 5415.868678 -1045.080622 -1045.37952 0.001383787615 0.5509218511 0.399180933 0.01098583873 + 843 216 5415.868678 -875.3019893 -875.1039748 0.0009167338555 22.55027528 21.65242249 0.113459931 + 844 216 5415.868678 -891.5587531 -891.3737103 0.000856679865 14.33899516 15.02942454 0.1413291263 + 845 216 5415.868678 -1045.589047 -1045.918791 0.001526593913 0.2546239753 0.08711264222 0.005239438152 + 846 216 5415.868678 -1045.589513 -1045.91902 0.001525498016 0.2392067915 0.05122783398 0.005238222153 + 847 216 5415.868678 -1045.589794 -1045.919073 0.001524436535 0.2294465313 0.051086047 0.005328355228 + 848 216 5415.868678 -1045.589957 -1045.919187 0.00152421304 0.2253050415 0.03946791996 0.005225495396 + 849 216 5415.868678 -1045.59021 -1045.919279 0.00152347094 0.2189563994 0.05102014202 0.005126419839 + 850 216 5415.868678 -1045.590336 -1045.919343 0.001523182909 0.2154363659 0.03612120006 0.005027204927 + 851 216 5415.868678 -1045.590451 -1045.919359 0.001522723966 0.2116966921 0.02945396537 0.004959923112 + 852 216 5415.868678 -1045.590476 -1045.919408 0.001522832896 0.210928191 0.01787469703 0.005033930589 + 853 216 5415.868678 -1045.590484 -1045.919437 0.001522928346 0.2106669045 0.01385266321 0.005124297048 # aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 854 216 5415.868678 -1042.27089 -1042.707856 0.002022992477 1.251102028 1.124941462 0.01623993105 - 855 216 5415.868678 -1042.324133 -1042.753184 0.001986344325 0.7064813024 0.03353359845 0.0168269805 - 856 216 5415.868678 -1042.310725 -1042.744782 0.002009525256 0.8301447179 0.3864978695 0.01605314581 - 857 216 5415.868678 -1042.319122 -1042.7478 0.001984620491 0.7352771771 0.2784465482 0.0171560637 - 858 216 5415.868678 -1042.321582 -1042.750729 0.001986793446 0.7193992334 0.154138691 0.01680963495 - 859 216 5415.868678 -1042.322636 -1042.751675 0.001986293032 0.7196416437 0.1271175868 0.01672148576 - 860 216 5415.868678 -1042.323531 -1042.752367 0.001985350639 0.7157097062 0.07123730969 0.01674588978 - 861 216 5415.868678 -1042.324043 -1042.752493 0.001983566928 0.7149784256 0.08295995956 0.01685085825 - 862 216 5415.868678 -1042.324679 -1042.752825 0.001982157652 0.7068554096 0.05721258148 0.0169100405 - 863 216 5415.868678 -1042.325226 -1042.752919 0.001980058667 0.6984987004 0.06234967692 0.01703848069 - 864 216 5415.868678 -1042.27089 -1042.707856 0.002022992477 1.251102028 1.124941462 0.01623993105 - 865 216 5415.868678 -1042.324133 -1042.753184 0.001986344325 0.7064813024 0.03353359845 0.0168269805 - 866 216 5415.868678 -1042.310725 -1042.744782 0.002009525256 0.8301447179 0.3864978695 0.01605314581 - 867 216 5415.868678 -1042.319122 -1042.7478 0.001984620491 0.7352771771 0.2784465482 0.0171560637 - 868 216 5415.868678 -1042.321582 -1042.750729 0.001986793446 0.7193992334 0.154138691 0.01680963495 - 869 216 5415.868678 -1042.322636 -1042.751675 0.001986293032 0.7196416437 0.1271175868 0.01672148576 - 870 216 5415.868678 -1042.323531 -1042.752367 0.001985350639 0.7157097062 0.07123730969 0.01674588978 - 871 216 5415.868678 -1042.324043 -1042.752493 0.001983566928 0.7149784256 0.08295995956 0.01685085825 - 872 216 5415.868678 -1042.324679 -1042.752825 0.001982157652 0.7068554096 0.05721258148 0.0169100405 - 873 216 5415.868678 -1042.325226 -1042.752919 0.001980058667 0.6984987004 0.06234967692 0.01703848069 + 854 216 5415.868678 -1042.270887 -1042.707856 0.002023004826 1.25107143 1.124941462 0.01624040842 + 855 216 5415.868678 -1042.32413 -1042.753184 0.001986362246 0.7064879363 0.03353359845 0.0168270554 + 856 216 5415.868678 -1042.31072 -1042.744782 0.002009544989 0.8301452262 0.3864978695 0.01605311372 + 857 216 5415.868678 -1042.319118 -1042.7478 0.001984641017 0.7352830586 0.2784465482 0.01715606599 + 858 216 5415.868678 -1042.321577 -1042.750729 0.00198681364 0.7194060863 0.154138691 0.01680965884 + 859 216 5415.868678 -1042.322632 -1042.751675 0.001986312789 0.7196490673 0.1271175868 0.01672156891 + 860 216 5415.868678 -1042.323527 -1042.752367 0.00198536986 0.7157164229 0.07123730969 0.01674595253 + 861 216 5415.868678 -1042.324039 -1042.752493 0.001983585673 0.7149845404 0.08295995956 0.01685091534 + 862 216 5415.868678 -1042.324675 -1042.752825 0.001982176099 0.7068616533 0.05721258148 0.01691010466 + 863 216 5415.868678 -1042.325222 -1042.752919 0.001980076759 0.698505118 0.06234967692 0.01703858141 + 864 216 5415.868678 -1042.270887 -1042.707856 0.002023004826 1.25107143 1.124941462 0.01624040842 + 865 216 5415.868678 -1042.32413 -1042.753184 0.001986362246 0.7064879363 0.03353359845 0.0168270554 + 866 216 5415.868678 -1042.31072 -1042.744782 0.002009544989 0.8301452262 0.3864978695 0.01605311372 + 867 216 5415.868678 -1042.319118 -1042.7478 0.001984641017 0.7352830586 0.2784465482 0.01715606599 + 868 216 5415.868678 -1042.321577 -1042.750729 0.00198681364 0.7194060863 0.154138691 0.01680965884 + 869 216 5415.868678 -1042.322632 -1042.751675 0.001986312789 0.7196490673 0.1271175868 0.01672156891 + 870 216 5415.868678 -1042.323527 -1042.752367 0.00198536986 0.7157164229 0.07123730969 0.01674595253 + 871 216 5415.868678 -1042.324039 -1042.752493 0.001983585673 0.7149845404 0.08295995956 0.01685091534 + 872 216 5415.868678 -1042.324675 -1042.752825 0.001982176099 0.7068616533 0.05721258148 0.01691010466 + 873 216 5415.868678 -1042.325222 -1042.752919 0.001980076759 0.698505118 0.06234967692 0.01703858141 # iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 874 217 5415.868678 -1044.184743 -1044.368209 0.0008454650783 1.828402508 1.590246474 0.01172765685 - 875 217 5415.868678 -1044.235814 -1044.41869 0.0008427460362 0.4687641043 0.04093255819 0.01230527599 - 876 217 5415.868678 -1044.236038 -1044.418765 0.00084206063 0.4722561619 0.03129665068 0.0123603417 - 877 217 5415.868678 -1044.231472 -1044.415602 0.0008485245156 0.5462606548 0.3219369032 0.01236156157 - 878 217 5415.868678 -1044.233458 -1044.417297 0.0008471841354 0.4708331759 0.1309562771 0.0121415523 - 879 217 5415.868678 -1044.233967 -1044.417879 0.0008475235245 0.4679641222 0.08456632131 0.01216625865 - 880 217 5415.868678 -1044.234483 -1044.41819 0.0008465754236 0.4676022507 0.05834004719 0.01221268509 - 881 217 5415.868678 -1044.234656 -1044.418353 0.0008465316786 0.4698925295 0.03210812629 0.01223121179 - 882 217 5415.868678 -1044.234727 -1044.418397 0.0008464044069 0.4725562528 0.03769394437 0.01223242853 - 883 217 5415.868678 -1044.234997 -1044.418504 0.0008456537744 0.4710462197 0.03139040994 0.01223289485 - 884 217 5415.868678 -1044.235689 -1044.41864 0.0008430917616 0.4676713544 0.04872803704 0.01227387612 - 885 217 5415.868678 -1044.175041 -1044.709392 0.002462448665 0.8913992771 0.9751257662 0.01237014506 - 886 217 5415.868678 -1044.195525 -1044.737893 0.002499392769 0.5665449013 0.3531211174 0.01289089982 - 887 217 5415.868678 -1044.196928 -1044.7396 0.00250079073 0.5478316314 0.3683173175 0.013575948 - 888 217 5415.868678 -1044.195116 -1044.744346 0.002531013115 0.5529264229 0.1556555709 0.01330189331 - 889 217 5415.868678 -1044.193535 -1044.745134 0.002541934692 0.5669557437 0.1334004578 0.0135286204 - 890 217 5415.868678 -1044.192456 -1044.745909 0.002550473991 0.5802096018 0.07807150022 0.01322607867 - 891 217 5415.868678 -1044.191106 -1044.746182 0.002557955085 0.59603715 0.07664864454 0.01298175319 - 892 217 5415.868678 -1045.030901 -1045.289392 0.001191205327 0.770057512 0.1544435002 0.01614497527 - 893 217 5415.868678 -1045.031899 -1045.290273 0.001190662182 0.7694422186 0.09249652649 0.01631315639 - 894 217 5415.868678 -1045.032654 -1045.29058 0.001188600152 0.7731499298 0.1043850086 0.01653686526 - 895 217 5415.868678 -1045.034102 -1045.291072 0.001184193045 0.769901921 0.07778684432 0.01643398616 - 896 217 5415.868678 -1045.036171 -1045.291378 0.001176070159 0.7671255424 0.08875913387 0.01629275476 - 897 217 5415.868678 -1045.038112 -1045.291838 0.001169244672 0.7655007984 0.05687541319 0.0161189012 - 898 217 5415.868678 -1045.039305 -1045.291966 0.001164334771 0.7655094603 0.06699555054 0.01603427036 - 899 217 5415.868678 -1045.041637 -1045.292279 0.001155035753 0.7572024413 0.04065622818 0.01618923988 - 900 217 5415.868678 -1044.902894 -1045.129497 0.001044249754 1.016839085 0.7578153703 0.01550955898 - 901 217 5415.868678 -1044.916853 -1045.146191 0.001056859098 0.7978988179 0.2651785197 0.01539208885 - 902 217 5415.868678 -1044.917594 -1045.147154 0.001057876636 0.7990164255 0.272664719 0.015433689 - 903 217 5415.868678 -1044.920104 -1045.150105 0.001059912251 0.7910800365 0.1577057675 0.01537495497 - 904 217 5415.868678 -1044.921805 -1045.151247 0.001057335714 0.7908373699 0.1509006587 0.01545120428 - 905 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 - 906 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 0.01360688623 - 907 217 5415.868678 -1044.59177 -1045.064022 0.002176277806 0.7300708819 0.4885069345 0.01370276088 - 908 217 5415.868678 -1044.595861 -1045.071225 0.002190618463 0.6884381408 0.1976647031 0.01389000048 - 909 217 5415.868678 -1044.595909 -1045.071961 0.002193786891 0.695858181 0.1735815301 0.01415757123 - 910 217 5415.868678 -1044.567891 -1045.041747 0.002183668072 1.192031452 0.9639030481 0.01311471007 - 911 217 5415.868678 -1044.591669 -1045.064022 0.002176741479 0.7230183987 0.4678250268 0.01360688623 - 912 217 5415.868678 -1044.59177 -1045.064022 0.002176277806 0.7300708819 0.4885069345 0.01370276088 - 913 217 5415.868678 -1044.595861 -1045.071225 0.002190618463 0.6884381408 0.1976647031 0.01389000048 - 914 217 5415.868678 -1044.595909 -1045.071961 0.002193786891 0.695858181 0.1735815301 0.01415757123 + 874 217 5415.868678 -1044.184718 -1044.368209 0.0008455786364 1.828385114 1.590246474 0.01172777209 + 875 217 5415.868678 -1044.235789 -1044.41869 0.0008428609853 0.4687739472 0.04093255819 0.01230559269 + 876 217 5415.868678 -1044.236013 -1044.418765 0.0008421755811 0.4722656267 0.03129665068 0.0123606598 + 877 217 5415.868678 -1044.231448 -1044.415602 0.0008486376619 0.546262094 0.3219369032 0.0123618746 + 878 217 5415.868678 -1044.233433 -1044.417297 0.0008472978093 0.4708396576 0.1309562771 0.01214180685 + 879 217 5415.868678 -1044.233942 -1044.417879 0.0008476375083 0.4679714571 0.08456632131 0.01216655718 + 880 217 5415.868678 -1044.234458 -1044.41819 0.0008466898631 0.467611175 0.05834004719 0.01221299712 + 881 217 5415.868678 -1044.234631 -1044.418353 0.0008466462735 0.4699018049 0.03210812629 0.01223152653 + 882 217 5415.868678 -1044.234702 -1044.418397 0.0008465191123 0.4725657719 0.03769394437 0.01223274438 + 883 217 5415.868678 -1044.234972 -1044.418504 0.0008457685411 0.4710558642 0.03139040994 0.01223321077 + 884 217 5415.868678 -1044.235664 -1044.41864 0.0008432067075 0.4676813421 0.04872803704 0.01227415742 + 885 217 5415.868678 -1044.175036 -1044.709392 0.002462470757 0.8913849656 0.9751257662 0.01237053473 + 886 217 5415.868678 -1044.195519 -1044.737893 0.002499417416 0.5665622759 0.3531211174 0.01289097818 + 887 217 5415.868678 -1044.196923 -1044.7396 0.002500814861 0.5478496347 0.3683173175 0.01357600642 + 888 217 5415.868678 -1044.195111 -1044.744346 0.002531036109 0.5529371904 0.1556555709 0.0133020372 + 889 217 5415.868678 -1044.19353 -1044.745134 0.00254195665 0.5669622351 0.1334004578 0.01352876269 + 890 217 5415.868678 -1044.192452 -1044.745909 0.002550495655 0.5802145991 0.07807150022 0.01322620412 + 891 217 5415.868678 -1044.191101 -1044.746182 0.00255797646 0.596040811 0.07664864454 0.01298190406 + 892 217 5415.868678 -1045.030892 -1045.289392 0.00119124481 0.7700587988 0.1544435002 0.01614497292 + 893 217 5415.868678 -1045.031891 -1045.290273 0.00119070183 0.7694442701 0.09249652649 0.01631314832 + 894 217 5415.868678 -1045.032645 -1045.29058 0.001188640011 0.7731528369 0.1043850086 0.01653684364 + 895 217 5415.868678 -1045.034094 -1045.291072 0.001184232733 0.7699045006 0.07778684432 0.01643397203 + 896 217 5415.868678 -1045.036163 -1045.291378 0.001176109611 0.7671277032 0.08875913387 0.01629267088 + 897 217 5415.868678 -1045.038103 -1045.291838 0.001169283905 0.7655030679 0.05687541319 0.01611889099 + 898 217 5415.868678 -1045.039296 -1045.291966 0.001164373842 0.7655117648 0.06699555054 0.01603419592 + 899 217 5415.868678 -1045.041628 -1045.292279 0.001155074485 0.757204469 0.04065622818 0.01618922403 + 900 217 5415.868678 -1044.902883 -1045.129497 0.001044300421 1.01682156 0.7578153703 0.01550970304 + 901 217 5415.868678 -1044.916841 -1045.146191 0.001056911734 0.7979066027 0.2651785197 0.01539218474 + 902 217 5415.868678 -1044.917583 -1045.147154 0.00105792891 0.799024712 0.272664719 0.01543380459 + 903 217 5415.868678 -1044.920093 -1045.150105 0.001059963104 0.7910871847 0.1577057675 0.01537499489 + 904 217 5415.868678 -1044.921795 -1045.151247 0.0010573852 0.790843495 0.1509006587 0.01545126518 + 905 217 5415.868678 -1044.567889 -1045.041747 0.002183678909 1.192036657 0.9639030481 0.01311452065 + 906 217 5415.868678 -1044.591667 -1045.064022 0.002176751195 0.7230072118 0.4678250268 0.01360671222 + 907 217 5415.868678 -1044.591768 -1045.064022 0.00217628747 0.7300595205 0.4885069345 0.01370259646 + 908 217 5415.868678 -1044.595858 -1045.071225 0.002190628176 0.6884312226 0.1976647031 0.01388991093 + 909 217 5415.868678 -1044.595907 -1045.071961 0.00219379609 0.6958504443 0.1735815301 0.01415745045 + 910 217 5415.868678 -1044.567889 -1045.041747 0.002183678909 1.192036657 0.9639030481 0.01311452065 + 911 217 5415.868678 -1044.591667 -1045.064022 0.002176751195 0.7230072118 0.4678250268 0.01360671222 + 912 217 5415.868678 -1044.591768 -1045.064022 0.00217628747 0.7300595205 0.4885069345 0.01370259646 + 913 217 5415.868678 -1044.595858 -1045.071225 0.002190628176 0.6884312226 0.1976647031 0.01388991093 + 914 217 5415.868678 -1044.595907 -1045.071961 0.00219379609 0.6958504443 0.1735815301 0.01415745045 # iP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 915 217 5415.868678 -1047.852193 -1047.962871 0.0005100359816 0.5013652641 0.1666941805 0.009512518479 - 916 217 5415.868678 -1047.85308 -1047.963557 0.0005091081686 0.4721365411 0.062384911 0.009842656651 - 917 217 5415.868678 -1047.853126 -1047.963554 0.0005088873996 0.4712431427 0.06583336322 0.009892445994 - 918 217 5415.868678 -1047.85327 -1047.963727 0.0005090205206 0.4712413564 0.04913103115 0.009922345569 - 919 217 5415.868678 -1047.853396 -1047.96383 0.0005089089567 0.4761923592 0.06683339966 0.01003559346 - 920 217 5415.868678 -1047.853496 -1047.963947 0.0005089895459 0.4748233741 0.05616451051 0.01002068449 - 921 217 5415.868678 -1047.853634 -1047.964084 0.0005089858063 0.4724173411 0.04961047584 0.009979352854 - 922 217 5415.868678 -1047.886028 -1048.121118 0.001083361172 0.3499335569 0.2809369675 0.008526683579 - 923 217 5415.868678 -1047.887255 -1048.125913 0.001099806125 0.3539002349 0.06774237004 0.008124589999 - 924 217 5415.868678 -1047.88666 -1048.126029 0.001103086328 0.3583474852 0.08499741858 0.007853743116 - 925 217 5415.868678 -1047.886822 -1048.12339 0.00109017191 0.3670412519 0.1577884027 0.007991890698 - 926 217 5415.868678 -1047.886883 -1048.123456 0.001090198182 0.3726593905 0.1781628968 0.008192222578 - 927 217 5415.868678 -1047.88757 -1048.124344 0.001091125331 0.3521099013 0.09111081152 0.008329778503 - 928 217 5415.868678 -1047.887572 -1048.124351 0.001091145205 0.3537078814 0.09792675782 0.008366629723 - 929 217 5415.868678 -1047.887844 -1048.124774 0.001091845012 0.3544543617 0.07568275 0.008412942983 - 930 217 5415.868678 -1047.888135 -1048.125116 0.001092078508 0.3580485792 0.07452922015 0.008490218717 - 931 217 5415.868678 -1047.888031 -1048.125451 0.001094104162 0.3548374024 0.05461869489 0.008436327502 - 932 217 5415.868678 -1047.887423 -1048.125749 0.001098275763 0.3532923764 0.08069659617 0.008238022905 - 933 217 5415.868678 -1048.266431 -1048.650761 0.001771107081 0.4693483949 0.2177323323 0.008743446171 - 934 217 5415.868678 -1048.267686 -1048.651819 0.001770198847 0.4341118168 0.09934669065 0.008708470849 - 935 217 5415.868678 -1048.267701 -1048.651815 0.001770112511 0.4340479388 0.1011917514 0.008710907583 - 936 217 5415.868678 -1048.268362 -1048.652225 0.001768953933 0.4333268106 0.07297778791 0.008614743181 - 937 217 5415.868678 -1048.26924 -1048.652465 0.001766016766 0.4346957 0.09805056398 0.0085935392 - 938 217 5415.868678 -1048.270144 -1048.6528 0.001763393989 0.4301755272 0.07826885322 0.008525945598 - 939 217 5415.868678 -1048.260012 -1048.646292 0.001780093447 0.5474505041 0.2128658241 0.009620049978 - 940 217 5415.868678 -1048.262137 -1048.64733 0.001775083744 0.4932461467 0.09943664187 0.009661777697 - 941 217 5415.868678 -1048.262196 -1048.647328 0.001774801005 0.4919495355 0.1036313663 0.009666018558 - 942 217 5415.868678 -1048.262974 -1048.647762 0.001773218691 0.4917690604 0.07611764095 0.009551563513 - 943 217 5415.868678 -1048.264118 -1048.648045 0.001769245821 0.4942348753 0.1081873822 0.009449098363 - 944 217 5415.868678 -1048.265157 -1048.648374 0.001765976205 0.4858673 0.09237285975 0.009441491522 - 945 217 5415.868678 -1047.933818 -1048.20699 0.001258856199 0.4160705024 0.2151057956 0.01011338132 - 946 217 5415.868678 -1047.940094 -1048.210499 0.00124610486 0.4059624543 0.02549285035 0.0100593397 - 947 217 5415.868678 -1047.934322 -1048.208565 0.001263792839 0.4254462181 0.1244230481 0.00990894573 - 948 217 5415.868678 -1047.934492 -1048.208999 0.001265007341 0.4452671906 0.1167395518 0.01019928978 - 949 217 5415.868678 -1047.935798 -1048.209563 0.001261589654 0.4342752143 0.07604204528 0.009928400566 - 950 217 5415.868678 -1047.937186 -1048.20979 0.001256243748 0.4246113704 0.07088630399 0.009806282275 - 951 217 5415.868678 -1047.938323 -1048.210046 0.001252176321 0.4088385509 0.04610705322 0.009994059759 - 952 217 5415.868678 -1047.939348 -1048.210101 0.001247708359 0.3948563471 0.05938067539 0.01023162132 - 953 217 5415.868678 -1047.939736 -1048.210298 0.001246825372 0.3976762872 0.0418114201 0.01016493304 - 954 217 5415.868678 -1047.939953 -1048.210352 0.001246080284 0.4002029933 0.04570540702 0.009991095965 - 955 217 5415.868678 -1047.226291 -1046.891795 0.001541455378 0.608582613 0.1700518373 0.008080775031 - 956 217 5415.868678 -1047.241903 -1046.896057 0.001593758661 0.5692634881 0.02034620982 0.008741298663 - 957 217 5415.868678 -1047.242465 -1046.89605 0.001596381014 0.5676725671 0.02580251953 0.008717755728 - 958 217 5415.868678 -1047.22698 -1046.892878 0.001539637807 0.6131996947 0.1187286726 0.008182578464 - 959 217 5415.868678 -1047.227893 -1046.893467 0.001541132721 0.6217480053 0.1479406956 0.008945248117 - 960 217 5415.868678 -1047.230507 -1046.894322 0.001549239764 0.6119420002 0.1167119712 0.008854037374 - 961 217 5415.868678 -1047.237383 -1046.895491 0.001575539594 0.5871644373 0.08258878379 0.008688385889 - 962 217 5415.868678 -1047.239683 -1046.895856 0.001584455727 0.5750487946 0.04173884989 0.008596574072 - 963 217 5415.868678 -1047.24048 -1046.895895 0.001587950505 0.57093723 0.04118416521 0.008563010429 - 964 217 5415.868678 -1047.240993 -1046.895999 0.00158983444 0.5708347811 0.02244058595 0.008663137449 - 965 217 5415.868678 -1047.241323 -1046.896018 0.001591267755 0.5710052659 0.02951170575 0.008760871394 - 966 217 5415.868678 -1047.853049 -1047.962887 0.0005061669097 0.4939668339 0.1640326518 0.009352661605 - 967 217 5415.868678 -1047.853799 -1047.963621 0.0005060913984 0.4748471123 0.06859171758 0.009669181958 - 968 217 5415.868678 -1047.853847 -1047.963624 0.0005058849329 0.4751436756 0.07541819671 0.00972487534 - 969 217 5415.868678 -1047.854132 -1047.963809 0.0005054255278 0.4719882762 0.05603855868 0.009756154249 - 970 217 5415.868678 -1047.854451 -1047.963984 0.000504761962 0.472087199 0.07159590343 0.009863054752 - 971 217 5415.868678 -1047.854595 -1047.964158 0.0005048987627 0.4698637611 0.05239334705 0.009822507098 - 972 217 5415.868678 -1047.854696 -1047.964298 0.0005050818745 0.4676615916 0.04998721177 0.009744523403 - 973 217 5415.868678 -1047.935194 -1048.207636 0.001255493031 0.4130803151 0.2107035176 0.01003269997 - 974 217 5415.868678 -1047.939841 -1048.210544 0.001247478938 0.4054199814 0.02276257474 0.00994443386 - 975 217 5415.868678 -1047.940127 -1048.210581 0.001246330013 0.4082806002 0.0347022053 0.009935953443 - 976 217 5415.868678 -1047.935743 -1048.20913 0.001259845384 0.4214290551 0.1138751307 0.00989575498 - 977 217 5415.868678 -1047.935945 -1048.209503 0.001260637969 0.4367400548 0.1048268015 0.01019631041 - 978 217 5415.868678 -1047.937026 -1048.209977 0.001257838096 0.4270479681 0.06440798169 0.009992645191 - 979 217 5415.868678 -1047.938924 -1048.210069 0.001249513712 0.4143094546 0.09181000988 0.009801772211 - 980 217 5415.868678 -1047.939503 -1048.210334 0.001248068364 0.4045315366 0.0472477842 0.01022639869 - 981 217 5415.868678 -1047.939467 -1048.210341 0.001248266703 0.4051819074 0.04343080238 0.01019211252 - 982 217 5415.868678 -1047.939563 -1048.210453 0.001248340352 0.4043065213 0.02592953378 0.01005555968 - 983 217 5415.868678 -1047.939602 -1048.210475 0.001248262226 0.4041181274 0.03036606273 0.0099843542 - 984 217 5415.868678 -1047.449786 -1047.556397 0.0004912932088 0.5874000412 0.2219852875 0.01108824183 - 985 217 5415.868678 -1047.458409 -1047.558337 0.0004605008031 0.5616157532 0.02097634267 0.01128829152 - 986 217 5415.868678 -1047.458869 -1047.558346 0.0004584213876 0.5593300785 0.02774914188 0.01128977418 - 987 217 5415.868678 -1047.451189 -1047.557624 0.0004904837575 0.5842610666 0.06408359988 0.01126392729 - 988 217 5415.868678 -1047.451205 -1047.557624 0.0004904139596 0.5849361049 0.06428820445 0.01131715683 - 989 217 5415.868678 -1047.452097 -1047.557789 0.0004870622675 0.5783250944 0.04599249524 0.01130845831 - 990 217 5415.868678 -1047.453446 -1047.557881 0.000481265604 0.5691915904 0.0604720343 0.01132764633 - 991 217 5415.868678 -1047.454329 -1047.558001 0.0004777505231 0.5670847463 0.04955803213 0.01136597558 - 992 217 5415.868678 -1047.456853 -1047.558168 0.000466888659 0.5614805928 0.03898771179 0.01141916284 - 993 217 5415.868678 -1047.457214 -1047.558246 0.0004655853978 0.5630692781 0.02526134694 0.01136724356 - 994 217 5415.868678 -1047.457655 -1047.558285 0.0004637356792 0.5656205837 0.03121301858 0.01130134474 - 995 217 5415.868678 -1047.269385 -1047.199833 0.0003205154023 0.3745378729 0.1094295726 0.008598757817 - 996 217 5415.868678 -1047.270089 -1047.200383 0.0003212280743 0.3688643359 0.0725054687 0.00853668179 - 997 217 5415.868678 -1047.27094 -1047.200815 0.0003231607183 0.3665577552 0.06576947468 0.008423617014 - 998 217 5415.868678 -1047.271583 -1047.201052 0.0003250282383 0.3631048936 0.04258302345 0.008608100922 - 999 217 5415.868678 -1047.272343 -1047.201187 0.0003279091949 0.360177089 0.04583802548 0.008870864532 - 1000 217 5415.868678 -1047.27298 -1047.201282 0.0003304024491 0.3538784067 0.0222291738 0.008622687461 - 1001 217 5415.868678 -1047.27331 -1047.201287 0.0003319015146 0.3511530768 0.02343844764 0.008496104105 - 1002 217 5415.868678 -1047.273728 -1047.201326 0.0003336513261 0.3458291977 0.01731841477 0.008517037878 - 1003 217 5415.868678 -1047.27439 -1047.20132 0.0003367279963 0.3373922537 0.03172999738 0.008759874904 - 1004 217 5415.868678 -1048.07979 -1048.350803 0.001248907585 0.8772590341 0.3293338275 0.01335454644 - 1005 217 5415.868678 -1048.086785 -1048.353641 0.001229751113 0.8144461218 0.1576327256 0.01374300407 - 1006 217 5415.868678 -1048.088087 -1048.353731 0.001224167748 0.8098111003 0.1782837436 0.01384195361 - 1007 217 5415.868678 -1048.093041 -1048.354993 0.001207154155 0.782900244 0.1279739886 0.01383120831 - 1008 217 5415.868678 -1048.099935 -1048.355858 0.001179369985 0.7575092544 0.1748097437 0.01382451486 - 1009 217 5415.868678 -1048.254855 -1048.645441 0.001799934637 0.5461634557 0.2062737777 0.009423775438 - 1010 217 5415.868678 -1048.257201 -1048.646427 0.001793665072 0.4905414811 0.102252127 0.009359357708 - 1011 217 5415.868678 -1048.257336 -1048.646423 0.001793025481 0.4877119975 0.1082905235 0.009373312079 - 1012 217 5415.868678 -1048.258432 -1048.646912 0.00179022976 0.4874910691 0.082360134 0.009272188054 - 1013 217 5415.868678 -1048.260401 -1048.647309 0.001782987172 0.4900235207 0.1221519993 0.009289810955 - 1014 217 5415.868678 -1048.261557 -1048.647665 0.001779302268 0.4824933854 0.1072878071 0.009268532972 + 915 217 5415.868678 -1047.852178 -1047.962871 0.000510106911 0.5013604968 0.1666941805 0.009512339587 + 916 217 5415.868678 -1047.853065 -1047.963557 0.0005091787946 0.4721276693 0.062384911 0.009842481754 + 917 217 5415.868678 -1047.85311 -1047.963554 0.0005089580052 0.4712341001 0.06583336322 0.009892273059 + 918 217 5415.868678 -1047.853255 -1047.963727 0.0005090911379 0.4712323688 0.04913103115 0.009922170782 + 919 217 5415.868678 -1047.853381 -1047.96383 0.0005089795821 0.4761837248 0.06683339966 0.01003548125 + 920 217 5415.868678 -1047.853481 -1047.963947 0.0005090602007 0.4748145971 0.05616451051 0.01002056878 + 921 217 5415.868678 -1047.853619 -1047.964084 0.0005090565246 0.4724082071 0.04961047584 0.009979221773 + 922 217 5415.868678 -1047.88602 -1048.121118 0.001083399652 0.3499283599 0.2809369675 0.00852670778 + 923 217 5415.868678 -1047.887246 -1048.125913 0.00109984748 0.3539036523 0.06774237004 0.008124590412 + 924 217 5415.868678 -1047.886651 -1048.126029 0.001103128519 0.3583526032 0.08499741858 0.007853741543 + 925 217 5415.868678 -1047.886814 -1048.12339 0.001090210817 0.3670377883 0.1577884027 0.007991890471 + 926 217 5415.868678 -1047.886874 -1048.123456 0.001090237166 0.3726563309 0.1781628968 0.008192218112 + 927 217 5415.868678 -1047.887561 -1048.124344 0.00109116518 0.3521135306 0.09111081152 0.008329775023 + 928 217 5415.868678 -1047.887563 -1048.124351 0.001091185133 0.3537121777 0.09792675782 0.008366610199 + 929 217 5415.868678 -1047.887835 -1048.124774 0.001091885059 0.3544588145 0.07568275 0.008412938799 + 930 217 5415.868678 -1047.888126 -1048.125116 0.001092118727 0.3580532784 0.07452922015 0.008490218485 + 931 217 5415.868678 -1047.888022 -1048.125451 0.0010941446 0.3548415732 0.05461869489 0.008436326941 + 932 217 5415.868678 -1047.887414 -1048.125749 0.001098316775 0.3532950834 0.08069659617 0.008238015891 + 933 217 5415.868678 -1048.266423 -1048.650761 0.001771143161 0.4693529314 0.2177323323 0.00874335961 + 934 217 5415.868678 -1048.267678 -1048.651819 0.001770234455 0.4341095255 0.09934669065 0.008708458149 + 935 217 5415.868678 -1048.267693 -1048.651815 0.001770148104 0.4340454084 0.1011917514 0.008710895569 + 936 217 5415.868678 -1048.268354 -1048.652225 0.001768989816 0.4333248545 0.07297778791 0.008614728161 + 937 217 5415.868678 -1048.269232 -1048.652465 0.001766053095 0.4346944656 0.09805056398 0.008593529969 + 938 217 5415.868678 -1048.270136 -1048.6528 0.001763430531 0.4301738457 0.07826885322 0.008525935629 + 939 217 5415.868678 -1048.260003 -1048.646292 0.001780133479 0.5474553136 0.2128658241 0.009620066398 + 940 217 5415.868678 -1048.262128 -1048.64733 0.00177512335 0.4932449311 0.09943664187 0.009661832379 + 941 217 5415.868678 -1048.262187 -1048.647328 0.001774840595 0.491948054 0.1036313663 0.009666067998 + 942 217 5415.868678 -1048.262965 -1048.647762 0.001773258513 0.4917679489 0.07611764095 0.009551607688 + 943 217 5415.868678 -1048.26411 -1048.648045 0.00176928604 0.4942342518 0.1081873822 0.009449126369 + 944 217 5415.868678 -1048.265148 -1048.648374 0.001766016539 0.4858661888 0.09237285975 0.009441492164 + 945 217 5415.868678 -1047.933811 -1048.20699 0.00125888781 0.4160601851 0.2151057956 0.01011311227 + 946 217 5415.868678 -1047.940088 -1048.210499 0.001246135285 0.4059539576 0.02549285035 0.01005916846 + 947 217 5415.868678 -1047.934315 -1048.208565 0.001263823316 0.4254353845 0.1244230481 0.00990874376 + 948 217 5415.868678 -1047.934486 -1048.208999 0.001265036959 0.4452570222 0.1167395518 0.01019903868 + 949 217 5415.868678 -1047.935791 -1048.209563 0.001261619185 0.4342653249 0.07604204528 0.00992823264 + 950 217 5415.868678 -1047.937179 -1048.20979 0.001256273243 0.4246020927 0.07088630399 0.009806176598 + 951 217 5415.868678 -1047.938317 -1048.210046 0.001252206104 0.4088297166 0.04610705322 0.009993958313 + 952 217 5415.868678 -1047.939342 -1048.210101 0.001247738446 0.3948480996 0.05938067539 0.01023144507 + 953 217 5415.868678 -1047.93973 -1048.210298 0.001246855602 0.3976679754 0.0418114201 0.01016476279 + 954 217 5415.868678 -1047.939946 -1048.210352 0.001246110616 0.4001946624 0.04570540702 0.009990927155 + 955 217 5415.868678 -1047.22627 -1046.891795 0.001541359733 0.6085889766 0.1700518373 0.008080805649 + 956 217 5415.868678 -1047.241883 -1046.896057 0.001593665684 0.5692671115 0.02034620982 0.008741109293 + 957 217 5415.868678 -1047.242445 -1046.89605 0.001596288061 0.5676759413 0.02580251953 0.008717574029 + 958 217 5415.868678 -1047.226959 -1046.892878 0.001539542023 0.6132072782 0.1187286726 0.0081823364 + 959 217 5415.868678 -1047.227872 -1046.893467 0.001541036776 0.6217573368 0.1479406956 0.008945010057 + 960 217 5415.868678 -1047.230487 -1046.894322 0.00154914456 0.6119502028 0.1167119712 0.008853822655 + 961 217 5415.868678 -1047.237363 -1046.895491 0.001575446683 0.5871694114 0.08258878379 0.008688212255 + 962 217 5415.868678 -1047.239663 -1046.895856 0.001584362917 0.5750529401 0.04173884989 0.008596377456 + 963 217 5415.868678 -1047.24046 -1046.895895 0.001587857727 0.5709410745 0.04118416521 0.008562811812 + 964 217 5415.868678 -1047.240973 -1046.895999 0.001589741528 0.5708386442 0.02244058595 0.008662951228 + 965 217 5415.868678 -1047.241303 -1046.896018 0.001591174748 0.571009143 0.02951170575 0.008760687518 + 966 217 5415.868678 -1047.853034 -1047.962887 0.0005062361166 0.4939611253 0.1640326518 0.009352467084 + 967 217 5415.868678 -1047.853784 -1047.963621 0.0005061602818 0.4748369486 0.06859171758 0.009668995027 + 968 217 5415.868678 -1047.853832 -1047.963624 0.000505953776 0.4751331617 0.07541819671 0.009724690153 + 969 217 5415.868678 -1047.854117 -1047.963809 0.0005054945124 0.4719781675 0.05603855868 0.009756042007 + 970 217 5415.868678 -1047.854436 -1047.963984 0.0005048311883 0.4720780537 0.07159590343 0.009862937443 + 971 217 5415.868678 -1047.85458 -1047.964158 0.000504968158 0.4698545308 0.05239334705 0.009822408452 + 972 217 5415.868678 -1047.854681 -1047.964298 0.0005051516593 0.4676523163 0.04998721177 0.009744400217 + 973 217 5415.868678 -1047.935187 -1048.207636 0.001255525306 0.4130705046 0.2107035176 0.01003245671 + 974 217 5415.868678 -1047.939834 -1048.210544 0.001247509681 0.4054111036 0.02276257474 0.009944259183 + 975 217 5415.868678 -1047.940121 -1048.210581 0.001246360868 0.4082717977 0.0347022053 0.009935778073 + 976 217 5415.868678 -1047.935737 -1048.20913 0.001259876592 0.4214184837 0.1138751307 0.009895571475 + 977 217 5415.868678 -1047.935938 -1048.209503 0.00126066849 0.4367298556 0.1048268015 0.01019612147 + 978 217 5415.868678 -1047.93702 -1048.209977 0.001257868492 0.4270379386 0.06440798169 0.009992464095 + 979 217 5415.868678 -1047.938917 -1048.210069 0.001249543976 0.4143004365 0.09181000988 0.009801668523 + 980 217 5415.868678 -1047.939497 -1048.210334 0.001248098842 0.4045226102 0.0472477842 0.01022628608 + 981 217 5415.868678 -1047.939461 -1048.210341 0.001248297163 0.4051729493 0.04343080238 0.0101920002 + 982 217 5415.868678 -1047.939556 -1048.210453 0.001248370933 0.4042975646 0.02592953378 0.01005545662 + 983 217 5415.868678 -1047.939595 -1048.210475 0.001248292894 0.4041092081 0.03036606273 0.009984175049 + 984 217 5415.868678 -1047.449774 -1047.556397 0.0004913494006 0.5874017699 0.2219852875 0.01108819681 + 985 217 5415.868678 -1047.458396 -1047.558337 0.0004605571859 0.5616156595 0.02097634267 0.01128824691 + 986 217 5415.868678 -1047.458856 -1047.558346 0.0004584778787 0.5593300756 0.02774914188 0.01128972884 + 987 217 5415.868678 -1047.451177 -1047.557624 0.000490539471 0.5842609559 0.06408359988 0.01126387964 + 988 217 5415.868678 -1047.451193 -1047.557624 0.0004904696594 0.5849359412 0.06428820445 0.01131710927 + 989 217 5415.868678 -1047.452085 -1047.557789 0.0004871179575 0.5783247772 0.04599249524 0.01130840941 + 990 217 5415.868678 -1047.453434 -1047.557881 0.0004813212898 0.5691911147 0.0604720343 0.0113275916 + 991 217 5415.868678 -1047.454317 -1047.558001 0.0004778062756 0.5670843179 0.04955803213 0.011365922 + 992 217 5415.868678 -1047.456841 -1047.558168 0.0004669446174 0.5614803258 0.03898771179 0.0114191087 + 993 217 5415.868678 -1047.457201 -1047.558246 0.0004656414637 0.5630690232 0.02526134694 0.01136719437 + 994 217 5415.868678 -1047.457642 -1047.558285 0.0004637918893 0.5656203589 0.03121301858 0.01130130442 + 995 217 5415.868678 -1047.269378 -1047.199833 0.0003204845704 0.3745311668 0.1094295726 0.008598465236 + 996 217 5415.868678 -1047.270083 -1047.200383 0.0003211973188 0.3688567878 0.0725054687 0.008536386235 + 997 217 5415.868678 -1047.270934 -1047.200815 0.0003231300892 0.3665487357 0.06576947468 0.008423316632 + 998 217 5415.868678 -1047.271576 -1047.201052 0.0003249975527 0.3630960734 0.04258302345 0.008607800469 + 999 217 5415.868678 -1047.272337 -1047.201187 0.0003278784255 0.360168596 0.04583802548 0.008870574468 + 1000 217 5415.868678 -1047.272973 -1047.201282 0.0003303716903 0.3538699484 0.0222291738 0.008622388083 + 1001 217 5415.868678 -1047.273303 -1047.201287 0.000331870763 0.3511446406 0.02343844764 0.008495805618 + 1002 217 5415.868678 -1047.273721 -1047.201326 0.0003336205695 0.3458207262 0.01731841477 0.008516740759 + 1003 217 5415.868678 -1047.274383 -1047.20132 0.0003366972311 0.3373837281 0.03172999738 0.008759602253 + 1004 217 5415.868678 -1048.07978 -1048.350803 0.001248951685 0.8772555354 0.3293338275 0.01335446486 + 1005 217 5415.868678 -1048.086775 -1048.353641 0.001229795668 0.8144420304 0.1576327256 0.01374292593 + 1006 217 5415.868678 -1048.088077 -1048.353731 0.001224212527 0.8098079983 0.1782837436 0.0138418457 + 1007 217 5415.868678 -1048.093031 -1048.354993 0.001207199225 0.782894271 0.1279739886 0.01383112095 + 1008 217 5415.868678 -1048.099925 -1048.355858 0.001179415777 0.7574998681 0.1748097437 0.01382441107 + 1009 217 5415.868678 -1048.254847 -1048.645441 0.001799973565 0.5461739023 0.2062737777 0.009423788472 + 1010 217 5415.868678 -1048.257193 -1048.646427 0.001793703316 0.4905441379 0.102252127 0.009359425629 + 1011 217 5415.868678 -1048.257328 -1048.646423 0.001793063675 0.4877139668 0.1082905235 0.009373382245 + 1012 217 5415.868678 -1048.258424 -1048.646912 0.001790268179 0.4874933534 0.082360134 0.009272174322 + 1013 217 5415.868678 -1048.260392 -1048.647309 0.001783026047 0.4900262453 0.1221519993 0.00928978104 + 1014 217 5415.868678 -1048.261548 -1048.647665 0.001779341224 0.4824953825 0.1072878071 0.009268513676 # s_aIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1015 64 1604.70183 -304.1810578 -304.1183733 0.000979444958 1.565562819 2.305478012 0.05504036739 - 1016 64 1604.70183 -304.3914297 -304.3336151 0.0009033523218 0.2562462447 0.2453241073 0.0119869509 - 1017 64 1604.70183 -304.3939862 -304.3359385 0.0009069956376 0.2786977451 0.297290712 0.01125331534 - 1018 64 1604.70183 -304.3987888 -304.3410358 0.0009023912827 0.2327643605 0.1889651571 0.008656926135 - 1019 64 1604.70183 -304.4001024 -304.3415103 0.0009155016165 0.2370283704 0.2390069121 0.009561431797 - 1020 64 1604.70183 -304.4044167 -304.3453396 0.0009230804366 0.1861803381 0.1580702694 0.008988161669 - 1021 64 1604.70183 -304.4059606 -304.345879 0.0009387754688 0.1877930973 0.2095346853 0.009957099305 - 1022 64 1604.70183 -304.4085447 -304.3486891 0.0009352437217 0.1529533786 0.1167269161 0.008850091981 - 1023 64 1604.70183 -304.4086229 -304.3486878 0.0009364861814 0.1542170297 0.1257882307 0.008955285762 - 1024 64 1604.70183 -304.4094023 -304.3496753 0.0009332342016 0.1478572181 0.08656506058 0.008252333524 - 1025 64 1604.70183 -304.4094203 -304.3496649 0.0009336784101 0.1505620901 0.09839553946 0.008272243098 - 1026 64 1604.70183 -304.2893512 -304.2685389 0.0003251921425 0.7805503989 0.7739179453 0.02014435534 - 1027 64 1604.70183 -304.4099237 -304.35005 0.0009355261606 0.1451909122 0.05548809965 0.007851391254 - 1028 64 1604.70183 -304.4099284 -304.3500317 0.0009358860382 0.1456942436 0.05817914918 0.007852882979 - 1029 64 1604.70183 -304.4102753 -304.3500689 0.0009407234481 0.1410847194 0.04746432576 0.007800267229 - 1030 64 1604.70183 -304.4103082 -304.350039 0.0009417060525 0.1411746083 0.05392276555 0.007858185148 - 1031 64 1604.70183 -304.4105893 -304.3501572 0.0009442524844 0.1382642008 0.04149611324 0.007700916748 - 1032 64 1604.70183 -304.4108747 -304.3500998 0.0009496069082 0.1388544405 0.06573590905 0.007839516774 - 1033 64 1604.70183 -304.4110173 -304.3502019 0.000950240379 0.1359830026 0.04268446609 0.00776408057 - 1034 64 1604.70183 -304.411117 -304.3501966 0.0009518808133 0.1355279241 0.03759303824 0.007852380167 - 1035 64 1604.70183 -304.4111365 -304.3502444 0.0009514397422 0.1368820509 0.0266449967 0.007662814428 - 1036 64 1604.70183 -304.4111094 -304.3502394 0.0009510928613 0.1415642041 0.03983014607 0.00753365918 - 1037 64 1604.70183 -304.3044674 -304.2786375 0.0004035918184 0.6693830466 0.6274608625 0.01997026446 - 1038 64 1604.70183 -304.4111519 -304.3502727 0.0009512376563 0.1419549847 0.03407361622 0.007460771645 - 1039 64 1604.70183 -304.4111999 -304.350279 0.0009518894735 0.1449090461 0.03649228113 0.007407456582 - 1040 64 1604.70183 -304.4113436 -304.3503264 0.0009533942305 0.1413619557 0.02060734287 0.00736747541 - 1041 64 1604.70183 -304.4114384 -304.3503244 0.0009549063755 0.1392911987 0.02262962547 0.00742911823 - 1042 64 1604.70183 -304.3221042 -304.2930629 0.0004537705988 0.5760762113 0.4591655993 0.01731048318 - 1043 64 1604.70183 -304.3451843 -304.302465 0.0006674885204 0.4942267195 0.5271467328 0.02010562094 - 1044 64 1604.70183 -304.3600346 -304.3134536 0.0007278290611 0.3963970481 0.3510297438 0.01700717648 - 1045 64 1604.70183 -304.3719655 -304.3167565 0.0008626404109 0.3460453145 0.3867991703 0.01666784304 - 1046 64 1604.70183 -304.3803571 -304.3243676 0.0008748353046 0.2858485625 0.2703584674 0.01411772661 - 1047 64 1604.70183 -304.3857749 -304.3264944 0.0009262574946 0.2943352792 0.3661117953 0.01544981275 - 1048 64 1604.70183 -304.3203419 -304.2154142 0.001639495284 1.132559663 1.908531017 0.04661466493 - 1049 64 1604.70183 -304.4087592 -304.3466019 0.0009712073638 0.164350885 0.1267964189 0.008569368749 - 1050 64 1604.70183 -304.4086105 -304.346789 0.0009659614019 0.17258252 0.1407880367 0.008806210037 - 1051 64 1604.70183 -304.4094225 -304.3482432 0.0009559257798 0.1621468738 0.08364019503 0.007764496733 - 1052 64 1604.70183 -304.4095427 -304.3484492 0.0009545855204 0.167423485 0.1088728733 0.00804110084 - 1053 64 1604.70183 -304.4104756 -304.3493906 0.0009544522005 0.1537572433 0.07352911164 0.007901719266 - 1054 64 1604.70183 -304.4107687 -304.3495352 0.000956772688 0.1526958611 0.094011125 0.00833144957 - 1055 64 1604.70183 -304.4114607 -304.3501963 0.0009572551358 0.1394870977 0.03544713083 0.007540988176 - 1056 64 1604.70183 -304.4114928 -304.3502027 0.0009576570815 0.1392254062 0.03877790682 0.007589267544 - 1057 64 1604.70183 -304.4116225 -304.3502773 0.0009585185359 0.1363111831 0.02709318802 0.007650206883 - 1058 64 1604.70183 -304.4116087 -304.350282 0.0009582306933 0.1364119281 0.02146921678 0.00758069344 - 1059 64 1604.70183 -304.3831406 -304.3175555 0.001024766884 0.4324688213 0.5662425474 0.01425419375 - 1060 64 1604.70183 -304.3886378 -304.3233002 0.001020900355 0.3641434397 0.4481290039 0.01314081229 - 1061 64 1604.70183 -304.3947813 -304.3306785 0.001001607044 0.2802807327 0.2795396786 0.01016173376 - 1062 64 1604.70183 -304.3992135 -304.3336518 0.001024401784 0.2325191123 0.2667651444 0.01152162681 - 1063 64 1604.70183 -304.4021824 -304.3370519 0.00101766548 0.1968594687 0.1924812547 0.0106166603 - 1064 64 1604.70183 -304.4051593 -304.3391477 0.00103143022 0.1860740521 0.2418722263 0.01186097429 - 1065 64 1604.70183 -304.4070928 -304.342178 0.001014294013 0.1589730052 0.1716629176 0.0104111626 - 1066 64 1604.70183 -304.4081054 -304.3442946 0.000997043573 0.1725145231 0.2018779887 0.009531803779 - 1067 64 1604.70183 -304.3374115 -304.2640743 0.001145893536 0.8593848916 1.396101735 0.03289999643 - 1068 64 1604.70183 -304.4038483 -304.3490246 0.0008566193937 0.1623668526 0.09932478683 0.008317030426 - 1069 64 1604.70183 -304.4045113 -304.3488221 0.0008701438249 0.1821623357 0.1438079047 0.008319724581 - 1070 64 1604.70183 -304.4056646 -304.349352 0.0008798828855 0.1721851651 0.09614615623 0.007722871259 - 1071 64 1604.70183 -304.4067312 -304.3493327 0.0008968528483 0.171390117 0.0925277669 0.007610427826 - 1072 64 1604.70183 -304.407749 -304.3496936 0.0009071161262 0.1562482404 0.06338859632 0.007737958216 - 1073 64 1604.70183 -304.4087415 -304.3497312 0.0009220368601 0.1456177155 0.08614316355 0.008484713084 - 1074 64 1604.70183 -304.408934 -304.3500268 0.000920425281 0.1482217198 0.06542982386 0.00792611151 - 1075 64 1604.70183 -304.4089371 -304.3500416 0.0009202421841 0.146274298 0.05506129626 0.007891625734 - 1076 64 1604.70183 -304.4092348 -304.3502275 0.0009219887469 0.1446278987 0.04561884242 0.007891140553 - 1077 64 1604.70183 -304.4097258 -304.3502694 0.0009290072404 0.147983012 0.08354333774 0.008391650751 - 1078 64 1604.70183 -304.3756765 -304.326355 0.00077064893 0.4458053223 0.578792049 0.01483374011 - 1079 64 1604.70183 -304.4098813 -304.3503325 0.0009304489127 0.1453988948 0.0724799242 0.00827571567 - 1080 64 1604.70183 -304.4102471 -304.3503793 0.000935434344 0.1399931422 0.05049620186 0.007943134057 - 1081 64 1604.70183 -304.4102961 -304.3504279 0.0009354412993 0.1388303952 0.04120066338 0.007857301788 - 1082 64 1604.70183 -304.4103753 -304.3504582 0.0009362042933 0.1377169984 0.0366293139 0.007700661541 - 1083 64 1604.70183 -304.4104263 -304.3504801 0.0009366597817 0.1370578004 0.02817199712 0.007737192901 - 1084 64 1604.70183 -304.410488 -304.350421 0.0009385468595 0.1387924933 0.04689948858 0.008028628893 - 1085 64 1604.70183 -304.410507 -304.3504164 0.0009389148715 0.1391736581 0.04395007538 0.007996408568 - 1086 64 1604.70183 -304.4105465 -304.3503903 0.0009399407909 0.1406110205 0.03544340682 0.007809097533 - 1087 64 1604.70183 -304.4105833 -304.3504112 0.000940188535 0.1399006382 0.02819657383 0.007731113923 - 1088 64 1604.70183 -304.410652 -304.3504197 0.0009411290791 0.1397642518 0.03228016109 0.007627455669 - 1089 64 1604.70183 -304.3833188 -304.3352632 0.0007508690733 0.3600649527 0.450703478 0.01294421781 - 1090 64 1604.70183 -304.3899764 -304.3426703 0.0007391572821 0.2750258941 0.269858148 0.009013439042 - 1091 64 1604.70183 -304.394128 -304.3449414 0.000768540943 0.241732988 0.2579784508 0.01043231648 - 1092 64 1604.70183 -304.3973982 -304.34731 0.0007826278456 0.1999539348 0.1648922505 0.00905513604 - 1093 64 1604.70183 -304.3999625 -304.3474875 0.0008199222086 0.178852124 0.1803554071 0.0100510914 - 1094 64 1604.70183 -304.4017867 -304.3485934 0.0008311458048 0.155905432 0.1129201486 0.009114515139 - 1095 64 1604.70183 -304.4027454 -304.3483492 0.0008499406894 0.1599510911 0.1350301486 0.009123434301 - 1096 64 1604.70183 -304.2342904 -304.200768 0.0005237877183 1.184801614 1.819144301 0.04227488553 - 1097 64 1604.70183 -304.379536 -304.3500865 0.0004601484482 0.248823938 0.1781286592 0.01071446612 - 1098 64 1604.70183 -304.3852399 -304.3487458 0.0005702204154 0.2592557349 0.2557877428 0.01057204187 - 1099 64 1604.70183 -304.3908201 -304.3497132 0.0006422956907 0.2245437714 0.1685316444 0.008577532973 - 1100 64 1604.70183 -304.3960612 -304.3482204 0.0007475124083 0.214711149 0.1810683098 0.008388015565 - 1101 64 1604.70183 -304.3997962 -304.3489849 0.0007939279156 0.1820345457 0.1209871218 0.008209830032 - 1102 64 1604.70183 -304.4023642 -304.348199 0.0008463322383 0.1791625778 0.1869501129 0.009648634662 - 1103 64 1604.70183 -304.4048597 -304.3488678 0.0008748744252 0.1585420355 0.1442073789 0.009142488277 - 1104 64 1604.70183 -304.4079485 -304.34865 0.0009265387397 0.1465227686 0.1459071245 0.009291798379 - 1105 64 1604.70183 -304.4089874 -304.3497252 0.0009259724193 0.137105284 0.08860906191 0.008593245474 - 1106 64 1604.70183 -304.4093795 -304.3498542 0.0009300830051 0.1491361618 0.1194539436 0.008927223348 - 1107 64 1604.70183 -304.3000459 -304.3035592 5.489612037e-05 0.6350756479 0.7503816521 0.01908753911 - 1108 64 1604.70183 -304.4098855 -304.3503282 0.0009305837374 0.1460304489 0.0588052323 0.007974604197 - 1109 64 1604.70183 -304.4098943 -304.3502574 0.0009318263673 0.1497637818 0.06564837125 0.007807425121 - 1110 64 1604.70183 -304.4102331 -304.3502904 0.0009366053825 0.1445113033 0.04628024245 0.007575908222 - 1111 64 1604.70183 -304.4103189 -304.3502211 0.0009390281906 0.1443888189 0.05833414675 0.007620060573 - 1112 64 1604.70183 -304.4106679 -304.3503077 0.00094312906 0.1398911665 0.03940909731 0.007662931469 - 1113 64 1604.70183 -304.4109044 -304.3502268 0.00094808756 0.1392819292 0.05597878554 0.007885214581 - 1114 64 1604.70183 -304.4111524 -304.3503044 0.0009507496075 0.1349655691 0.03320318545 0.007727052487 - 1115 64 1604.70183 -304.4112293 -304.3502741 0.0009524264034 0.1344176318 0.04045773374 0.007806332857 - 1116 64 1604.70183 -304.4112881 -304.3503404 0.0009523085086 0.134910309 0.02473106492 0.007621615677 - 1117 64 1604.70183 -304.4112809 -304.3503155 0.0009525843866 0.1371641741 0.03600013931 0.007577536629 - 1118 64 1604.70183 -304.3104296 -304.3154027 7.77047599e-05 0.5922020798 0.6793914655 0.01925825016 - 1119 64 1604.70183 -304.4112774 -304.3503299 0.0009523039663 0.1396302819 0.02419966905 0.007443647096 - 1120 64 1604.70183 -304.4112756 -304.3503274 0.0009523148226 0.1397746 0.02469985988 0.007443271526 - 1121 64 1604.70183 -304.3260453 -304.3327701 0.0001050752227 0.5024468837 0.4354527263 0.01523403567 - 1122 64 1604.70183 -304.3373255 -304.3397328 3.761365154e-05 0.4986605737 0.4426639499 0.01638593328 - 1123 64 1604.70183 -304.3495573 -304.3467402 4.401799522e-05 0.4122893049 0.2665571133 0.01298891811 - 1124 64 1604.70183 -304.3585048 -304.3468491 0.000182120248 0.3675834866 0.284577944 0.01318420378 - 1125 64 1604.70183 -304.36659 -304.3493543 0.0002693080732 0.3048365351 0.1894246511 0.01188901918 - 1126 64 1604.70183 -304.3727498 -304.3482961 0.0003820893069 0.2792738734 0.2496174364 0.01238798495 - 1127 64 1604.70183 -304.3741942 -304.2953059 0.001232629551 0.7003527696 1.159131838 0.02992619509 - 1128 64 1604.70183 -304.4004853 -304.3391168 0.0009588829549 0.3664357635 0.4811979703 0.01305363772 - 1129 64 1604.70183 -304.4067407 -304.346488 0.0009414496219 0.2605328793 0.2926965945 0.009242266699 - 1130 64 1604.70183 -304.4096809 -304.3494364 0.0009413202506 0.1888359994 0.1251155094 0.006745189005 - 1131 64 1604.70183 -304.4107347 -304.3497882 0.0009522881571 0.1633615494 0.1004341895 0.00757853201 - 1132 64 1604.70183 -304.4113387 -304.3501299 0.0009563884611 0.1443290546 0.04727131497 0.007499867237 - 1133 64 1604.70183 -304.4116073 -304.3501685 0.0009599808432 0.1358240848 0.04241239203 0.007602053204 - 1134 64 1604.70183 -304.4116752 -304.3502635 0.0009595571135 0.1333643305 0.02432923322 0.007543144243 - 1135 64 1604.70183 -304.4117148 -304.3503013 0.0009595871775 0.1318824038 0.02105703398 0.007609023488 + 1015 64 1604.70183 -304.1810657 -304.1183733 0.0009795678428 1.565507629 2.305478012 0.05504200165 + 1016 64 1604.70183 -304.3914299 -304.3336151 0.0009033564244 0.2562407932 0.2453241073 0.01198660434 + 1017 64 1604.70183 -304.3939863 -304.3359385 0.0009069971342 0.2786955277 0.297290712 0.01125313267 + 1018 64 1604.70183 -304.3987889 -304.3410358 0.0009023918616 0.232763913 0.1889651571 0.008656773523 + 1019 64 1604.70183 -304.4001024 -304.3415103 0.0009155017093 0.2370293563 0.2390069121 0.009561275046 + 1020 64 1604.70183 -304.4044168 -304.3453396 0.0009230815114 0.1861803073 0.1580702694 0.008988118166 + 1021 64 1604.70183 -304.4059607 -304.345879 0.0009387774907 0.1877917509 0.2095346853 0.009957165185 + 1022 64 1604.70183 -304.4085448 -304.3486891 0.0009352452583 0.1529528127 0.1167269161 0.008849997943 + 1023 64 1604.70183 -304.408623 -304.3486878 0.0009364876967 0.1542165241 0.1257882307 0.008955191215 + 1024 64 1604.70183 -304.4094024 -304.3496753 0.0009332350419 0.1478567812 0.08656506058 0.008252268014 + 1025 64 1604.70183 -304.4094204 -304.3496649 0.0009336791586 0.1505616541 0.09839553946 0.008272174153 + 1026 64 1604.70183 -304.289355 -304.2685389 0.000325251555 0.7805210533 0.7739179453 0.02014453492 + 1027 64 1604.70183 -304.4099237 -304.35005 0.0009355263432 0.1451913236 0.05548809965 0.00785129701 + 1028 64 1604.70183 -304.4099285 -304.3500317 0.0009358861935 0.1456946931 0.05817914918 0.007852792121 + 1029 64 1604.70183 -304.4102752 -304.3500689 0.0009407233824 0.1410863583 0.04746432576 0.007800152175 + 1030 64 1604.70183 -304.4103082 -304.350039 0.0009417059547 0.1411764185 0.05392276555 0.007858070998 + 1031 64 1604.70183 -304.4105893 -304.3501572 0.0009442526071 0.1382657254 0.04149611324 0.007700825619 + 1032 64 1604.70183 -304.4108747 -304.3500998 0.0009496074355 0.138855402 0.06573590905 0.007839359868 + 1033 64 1604.70183 -304.4110173 -304.3502019 0.0009502411077 0.1359833981 0.04268446609 0.007763989369 + 1034 64 1604.70183 -304.4111171 -304.3501966 0.0009518818619 0.1355274337 0.03759303824 0.007852269107 + 1035 64 1604.70183 -304.4111366 -304.3502444 0.0009514406092 0.1368818708 0.0266449967 0.007662709097 + 1036 64 1604.70183 -304.4111094 -304.3502394 0.0009510934149 0.1415645569 0.03983014607 0.007533435141 + 1037 64 1604.70183 -304.3044705 -304.2786375 0.0004036402839 0.6693609708 0.6274608625 0.01996972489 + 1038 64 1604.70183 -304.4111519 -304.3502727 0.0009512380666 0.14195552 0.03407361622 0.00746055166 + 1039 64 1604.70183 -304.4111999 -304.350279 0.0009518894626 0.1449101125 0.03649228113 0.00740722711 + 1040 64 1604.70183 -304.4113436 -304.3503264 0.0009533943474 0.141362681 0.02060734287 0.007367146173 + 1041 64 1604.70183 -304.4114384 -304.3503244 0.0009549066059 0.13929162 0.02262962547 0.007428772677 + 1042 64 1604.70183 -304.3221067 -304.2930629 0.0004538094292 0.5760569086 0.4591655993 0.0173098889 + 1043 64 1604.70183 -304.3451857 -304.302465 0.000667510842 0.4942167614 0.5271467328 0.02010460066 + 1044 64 1604.70183 -304.3600357 -304.3134536 0.0007278466268 0.3963868988 0.3510297438 0.01700651885 + 1045 64 1604.70183 -304.3719663 -304.3167565 0.0008626531924 0.3460367188 0.3867991703 0.01666762527 + 1046 64 1604.70183 -304.3803577 -304.3243676 0.000874844823 0.285840248 0.2703584674 0.0141175169 + 1047 64 1604.70183 -304.3857753 -304.3264944 0.000926263896 0.2943293048 0.3661117953 0.01544961516 + 1048 64 1604.70183 -304.3203445 -304.2154142 0.001639534616 1.132523241 1.908531017 0.04661597503 + 1049 64 1604.70183 -304.4087594 -304.3466019 0.0009712107865 0.1643463824 0.1267964189 0.008569624329 + 1050 64 1604.70183 -304.4086107 -304.346789 0.0009659645404 0.1725786747 0.1407880367 0.008806071671 + 1051 64 1604.70183 -304.4094226 -304.3482432 0.0009559272451 0.162146421 0.08364019503 0.007764233046 + 1052 64 1604.70183 -304.4095427 -304.3484492 0.0009545860613 0.1674249634 0.1088728733 0.008040756729 + 1053 64 1604.70183 -304.4104756 -304.3493906 0.0009544524078 0.1537587182 0.07352911164 0.007901357965 + 1054 64 1604.70183 -304.4107687 -304.3495352 0.000956772727 0.1526972396 0.094011125 0.008331099188 + 1055 64 1604.70183 -304.4114607 -304.3501963 0.000957255379 0.1394873417 0.03544713083 0.007540804339 + 1056 64 1604.70183 -304.4114928 -304.3502027 0.000957657353 0.1392255117 0.03877790682 0.007589084834 + 1057 64 1604.70183 -304.4116225 -304.3502773 0.0009585187667 0.1363117951 0.02709318802 0.00764990066 + 1058 64 1604.70183 -304.4116087 -304.350282 0.000958230929 0.1364124547 0.02146921678 0.007580385763 + 1059 64 1604.70183 -304.3831409 -304.3175555 0.001024772666 0.4324561786 0.5662425474 0.0142545705 + 1060 64 1604.70183 -304.388638 -304.3233002 0.001020902585 0.36413796 0.4481290039 0.01314094075 + 1061 64 1604.70183 -304.3947814 -304.3306785 0.00100160861 0.2802763264 0.2795396786 0.01016164191 + 1062 64 1604.70183 -304.3992137 -304.3336518 0.001024403905 0.2325148246 0.2667651444 0.01152142421 + 1063 64 1604.70183 -304.4021826 -304.3370519 0.00101766748 0.1968564322 0.1924812547 0.01061648811 + 1064 64 1604.70183 -304.4051594 -304.3391477 0.001031432319 0.186074912 0.2418722263 0.0118606842 + 1065 64 1604.70183 -304.407093 -304.342178 0.001014296656 0.1589718372 0.1716629176 0.01041105962 + 1066 64 1604.70183 -304.4081057 -304.3442946 0.0009970479051 0.1725088705 0.2018779887 0.009531861563 + 1067 64 1604.70183 -304.3374126 -304.2640743 0.001145910637 0.8593624147 1.396101735 0.03290037813 + 1068 64 1604.70183 -304.4038483 -304.3490246 0.0008566199701 0.1623666425 0.09932478683 0.008317000915 + 1069 64 1604.70183 -304.4045113 -304.3488221 0.0008701437059 0.1821636499 0.1438079047 0.008319786517 + 1070 64 1604.70183 -304.4056645 -304.349352 0.0008798825777 0.1721869676 0.09614615623 0.007722864405 + 1071 64 1604.70183 -304.4067312 -304.3493327 0.0008968522104 0.1713927746 0.0925277669 0.007610347628 + 1072 64 1604.70183 -304.407749 -304.3496936 0.0009071162394 0.1562494675 0.06338859632 0.007737863997 + 1073 64 1604.70183 -304.4087416 -304.3497312 0.0009220379387 0.1456167128 0.08614316355 0.008484631554 + 1074 64 1604.70183 -304.408934 -304.3500268 0.0009204255476 0.1482232313 0.06542982386 0.007925951525 + 1075 64 1604.70183 -304.4089371 -304.3500416 0.0009202425634 0.1462754681 0.05506129626 0.00789152301 + 1076 64 1604.70183 -304.4092348 -304.3502275 0.0009219890146 0.1446291818 0.04561884242 0.007891039697 + 1077 64 1604.70183 -304.4097258 -304.3502694 0.0009290072627 0.1479845032 0.08354333774 0.008391570211 + 1078 64 1604.70183 -304.3756768 -304.326355 0.0007706527183 0.4457955283 0.578792049 0.01483363699 + 1079 64 1604.70183 -304.4098813 -304.3503325 0.0009304489755 0.1454001409 0.0724799242 0.008275637399 + 1080 64 1604.70183 -304.4102471 -304.3503793 0.000935434545 0.139993574 0.05049620186 0.007943045459 + 1081 64 1604.70183 -304.4102962 -304.3504279 0.0009354414418 0.1388310796 0.04120066338 0.007857225738 + 1082 64 1604.70183 -304.4103753 -304.3504582 0.0009362042643 0.1377184389 0.0366293139 0.007700558765 + 1083 64 1604.70183 -304.4104263 -304.3504801 0.0009366598398 0.1370590373 0.02817199712 0.007737110718 + 1084 64 1604.70183 -304.410488 -304.350421 0.0009385471537 0.1387931982 0.04689948858 0.008028527331 + 1085 64 1604.70183 -304.410507 -304.3504164 0.0009389152005 0.1391742949 0.04395007538 0.007996301636 + 1086 64 1604.70183 -304.4105466 -304.3503903 0.0009399412339 0.14061144 0.03544340682 0.007808996888 + 1087 64 1604.70183 -304.4105833 -304.3504112 0.0009401889413 0.139901149 0.02819657383 0.00773101486 + 1088 64 1604.70183 -304.410652 -304.3504197 0.0009411293709 0.1397650775 0.03228016109 0.007627305057 + 1089 64 1604.70183 -304.383319 -304.3352632 0.0007508717263 0.3600590749 0.450703478 0.01294425408 + 1090 64 1604.70183 -304.3899765 -304.3426703 0.0007391584003 0.2750229849 0.269858148 0.009013347438 + 1091 64 1604.70183 -304.3941281 -304.3449414 0.0007685415389 0.2417328945 0.2579784508 0.01043241772 + 1092 64 1604.70183 -304.3973982 -304.34731 0.0007826277151 0.1999560194 0.1648922505 0.009055196386 + 1093 64 1604.70183 -304.3999624 -304.3474875 0.0008199215246 0.178856989 0.1803554071 0.01005112943 + 1094 64 1604.70183 -304.4017867 -304.3485934 0.0008311460158 0.155907315 0.1129201486 0.009114499516 + 1095 64 1604.70183 -304.4027455 -304.3483492 0.0008499418947 0.1599494193 0.1350301486 0.00912359478 + 1096 64 1604.70183 -304.2342914 -304.200768 0.0005238042537 1.184782717 1.819144301 0.04227503511 + 1097 64 1604.70183 -304.3795358 -304.3500865 0.0004601447515 0.2488266109 0.1781286592 0.01071467621 + 1098 64 1604.70183 -304.3852397 -304.3487458 0.0005702171784 0.2592590775 0.2557877428 0.01057235429 + 1099 64 1604.70183 -304.3908199 -304.3497132 0.0006422931446 0.2245474586 0.1685316444 0.008577790443 + 1100 64 1604.70183 -304.3960611 -304.3482204 0.0007475103425 0.214715755 0.1810683098 0.008387820117 + 1101 64 1604.70183 -304.3997962 -304.3489849 0.0007939274364 0.1820368735 0.1209871218 0.008209936684 + 1102 64 1604.70183 -304.4023643 -304.348199 0.0008463333445 0.1791617479 0.1869501129 0.009648804318 + 1103 64 1604.70183 -304.4048598 -304.3488678 0.0008748759482 0.1585402681 0.1442073789 0.009142622261 + 1104 64 1604.70183 -304.4079486 -304.34865 0.0009265410993 0.1465193893 0.1459071245 0.009291945871 + 1105 64 1604.70183 -304.4089875 -304.3497252 0.0009259734732 0.1371049829 0.08860906191 0.008593367303 + 1106 64 1604.70183 -304.4093795 -304.3498542 0.0009300828779 0.1491388931 0.1194539436 0.00892689158 + 1107 64 1604.70183 -304.300046 -304.3035592 5.489385375e-05 0.6350707167 0.7503816521 0.01908765464 + 1108 64 1604.70183 -304.4098855 -304.3503282 0.0009305834606 0.1460322465 0.0588052323 0.007974474444 + 1109 64 1604.70183 -304.4098943 -304.3502574 0.0009318260502 0.1497652391 0.06564837125 0.007807299893 + 1110 64 1604.70183 -304.4102331 -304.3502904 0.0009366053437 0.1445121088 0.04628024245 0.007576000651 + 1111 64 1604.70183 -304.4103189 -304.3502211 0.0009390282669 0.144389338 0.05833414675 0.007620165335 + 1112 64 1604.70183 -304.4106679 -304.3503077 0.0009431291989 0.1398920778 0.03940909731 0.007662921948 + 1113 64 1604.70183 -304.4109044 -304.3502268 0.0009480877728 0.1392832517 0.05597878554 0.007884986546 + 1114 64 1604.70183 -304.4111524 -304.3503044 0.0009507501814 0.1349660065 0.03320318545 0.007726932813 + 1115 64 1604.70183 -304.4112294 -304.3502741 0.0009524271575 0.1344176289 0.04045773374 0.007806225186 + 1116 64 1604.70183 -304.4112882 -304.3503404 0.0009523091979 0.1349102289 0.02473106492 0.007621603277 + 1117 64 1604.70183 -304.4112809 -304.3503155 0.0009525850275 0.1371640303 0.03600013931 0.007577381946 + 1118 64 1604.70183 -304.3104297 -304.3154027 7.770264027e-05 0.5921972245 0.6793914655 0.01925883797 + 1119 64 1604.70183 -304.4112774 -304.3503299 0.0009523042519 0.1396309788 0.02419966905 0.007443317694 + 1120 64 1604.70183 -304.4112756 -304.3503274 0.0009523150934 0.1397753296 0.02469985988 0.007442942105 + 1121 64 1604.70183 -304.3260453 -304.3327701 0.0001050764912 0.5024443778 0.4354527263 0.0152348235 + 1122 64 1604.70183 -304.3373253 -304.3397328 3.761684625e-05 0.4986590783 0.4426639499 0.01638664931 + 1123 64 1604.70183 -304.3495569 -304.3467402 4.401249387e-05 0.4122905493 0.2665571133 0.01298927022 + 1124 64 1604.70183 -304.3585043 -304.3468491 0.0001821128841 0.3675884873 0.284577944 0.01318421389 + 1125 64 1604.70183 -304.3665897 -304.3493543 0.0002693023183 0.3048402431 0.1894246511 0.01188934259 + 1126 64 1604.70183 -304.3727495 -304.3482961 0.0003820851455 0.279276131 0.2496174364 0.01238820062 + 1127 64 1604.70183 -304.3741956 -304.2953059 0.001232651032 0.7003222271 1.159131838 0.02992718099 + 1128 64 1604.70183 -304.4004855 -304.3391168 0.0009588871425 0.3664208351 0.4811979703 0.01305389614 + 1129 64 1604.70183 -304.4067408 -304.346488 0.0009414504008 0.2605266027 0.2926965945 0.009242445258 + 1130 64 1604.70183 -304.4096809 -304.3494364 0.0009413199488 0.1888336436 0.1251155094 0.006745464517 + 1131 64 1604.70183 -304.4107346 -304.3497882 0.0009522874742 0.1633623575 0.1004341895 0.0075782181 + 1132 64 1604.70183 -304.4113387 -304.3501299 0.0009563879644 0.1443307987 0.04727131497 0.007499507401 + 1133 64 1604.70183 -304.4116073 -304.3501685 0.0009599804796 0.1358264401 0.04241239203 0.007601713694 + 1134 64 1604.70183 -304.4116752 -304.3502635 0.0009595572065 0.1333654932 0.02432923322 0.007542832823 + 1135 64 1604.70183 -304.4117149 -304.3503013 0.000959587776 0.1318822112 0.02105703398 0.007608722098 # s_aP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1136 64 1604.70183 -309.5939749 -309.5645615 0.0004595844058 1.042481962 1.174034422 0.04230934198 - 1137 64 1604.70183 -309.6874613 -309.6192877 0.001065213663 0.7106288561 0.2107551128 0.02879652225 - 1138 64 1604.70183 -309.7092957 -309.6178884 0.001428239714 0.8449996686 0.3533983686 0.02922896373 - 1139 64 1604.70183 -309.7578271 -309.6208873 0.002139684438 1.099469749 0.8490534251 0.03107201495 - 1140 64 1604.70183 -309.8528476 -309.7123879 0.002194683284 1.37279268 1.843144508 0.03966207599 - 1141 64 1604.70183 -309.7939091 -309.7689498 0.000389989035 1.65001414 2.44211318 0.071667575 - 1142 64 1604.70183 -309.8870529 -309.8072173 0.001247431644 1.410933438 2.164385201 0.05176980126 - 1143 64 1604.70183 -309.8611062 -309.8197081 0.0006468441883 1.487036798 2.255019865 0.06269289964 - 1144 64 1604.70183 -309.8811366 -309.8236384 0.0008984089001 1.435099033 2.203594228 0.05692002977 - 1145 64 1604.70183 -309.8809852 -309.8238835 0.0008922145475 1.435348376 2.20362982 0.05701200061 - 1146 64 1604.70183 -309.8805037 -309.8245826 0.000873766029 1.436237894 2.203531171 0.05726841126 - 1147 64 1604.70183 -309.6268622 -309.6085506 0.000286119352 0.7444745074 0.5078419856 0.02942035253 - 1148 64 1604.70183 -309.8794933 -309.8258097 0.0008388056284 1.437980235 2.20380512 0.05779115605 - 1149 64 1604.70183 -309.8769301 -309.8275635 0.0007713527711 1.442682302 2.20431713 0.05881236131 - 1150 64 1604.70183 -309.8698617 -309.828368 0.0006483385207 1.456639361 2.20988047 0.06076841279 - 1151 64 1604.70183 -309.8745659 -309.8282987 0.0007229249008 1.447218673 2.205565897 0.05956045903 - 1152 64 1604.70183 -309.8751502 -309.8292816 0.0007166965932 1.444468625 2.200711234 0.05942732844 - 1153 64 1604.70183 -309.876894 -309.8322164 0.0006980870326 1.436264194 2.185999735 0.05904323675 - 1154 64 1604.70183 -309.8803882 -309.8380237 0.0006619456023 1.419646393 2.156043025 0.05824731629 - 1155 64 1604.70183 -309.8872064 -309.8493878 0.0005909150198 1.386801415 2.094604659 0.05657607995 - 1156 64 1604.70183 -309.9002551 -309.8711276 0.0004551168635 1.322171922 1.974304378 0.05339947698 - 1157 64 1604.70183 -309.9240776 -309.9105879 0.0002107757394 1.19776339 1.739494388 0.04709599765 - 1158 64 1604.70183 -309.6353053 -309.6153095 0.0003124340142 0.6515553087 0.3247832504 0.0256553114 - 1159 64 1604.70183 -309.9624219 -309.9735887 0.0001744802149 0.9779995459 1.308701431 0.037387175 - 1160 64 1604.70183 -310.0017011 -310.0361345 0.0005380220477 0.7796196518 0.8981766384 0.02552330356 - 1161 64 1604.70183 -310.0036433 -310.0386054 0.0005462838527 0.8044175135 0.9679520871 0.02733703179 - 1162 64 1604.70183 -310.0147022 -310.0539583 0.0006133766872 0.7631750769 0.8749575048 0.02497782373 - 1163 64 1604.70183 -310.0419513 -310.0904039 0.0007570714943 0.6658632104 0.6430068668 0.02186984026 - 1164 64 1604.70183 -310.0696721 -310.1198924 0.0007846920739 0.6426457317 0.6616123356 0.02409482588 - 1165 64 1604.70183 -310.0858936 -310.1379828 0.0008138945053 0.5636695964 0.4935629591 0.01951872544 - 1166 64 1604.70183 -310.1078798 -310.1566017 0.0007612796268 0.5159424689 0.5032513707 0.01820581723 - 1167 64 1604.70183 -310.1216269 -310.1695802 0.0007492714497 0.4259260314 0.2617804208 0.01498323686 - 1168 64 1604.70183 -310.1262876 -310.1723392 0.0007195563892 0.4320999994 0.2705581096 0.01582296934 - 1169 64 1604.70183 -309.6420044 -309.6183459 0.0003696629115 0.6050675443 0.2305600362 0.02533957486 - 1170 64 1604.70183 -310.1329636 -310.1769834 0.0006878102971 0.3577127484 0.170313541 0.01434735469 - 1171 64 1604.70183 -310.1376041 -310.1787788 0.0006433541387 0.3071334389 0.1972305034 0.0145953777 - 1172 64 1604.70183 -310.1416715 -310.1815303 0.0006227938459 0.247095619 0.1251851177 0.01245295081 - 1173 64 1604.70183 -310.1432931 -310.1820678 0.0006058547817 0.230665764 0.1585959534 0.01225888942 - 1174 64 1604.70183 -310.145626 -310.1841624 0.0006021327372 0.2036063869 0.09967902361 0.01131568894 - 1175 64 1604.70183 -310.1465841 -310.1846642 0.0005950019602 0.1976077111 0.1273746281 0.01174730572 - 1176 64 1604.70183 -310.1471679 -310.1859281 0.0006056283475 0.2128606688 0.07082877443 0.01086160194 - 1177 64 1604.70183 -310.147121 -310.1859591 0.0006068450796 0.2189356958 0.08070849483 0.01074889747 - 1178 64 1604.70183 -310.1476366 -310.1863376 0.0006047024658 0.2121390985 0.04493171576 0.01145685728 - 1179 64 1604.70183 -310.1476 -310.1863486 0.0006054478588 0.2119842405 0.03516103194 0.01128021348 - 1180 64 1604.70183 -309.6512902 -309.6188774 0.0005064491428 0.5585152028 0.2627178404 0.02741256001 - 1181 64 1604.70183 -310.1478203 -310.1864675 0.0006038638655 0.2083655474 0.025736163 0.01110242738 - 1182 64 1604.70183 -310.1479637 -310.1865067 0.0006022333986 0.2066238608 0.0378189683 0.0110066539 - 1183 64 1604.70183 -310.1481849 -310.1865935 0.0006001338932 0.2013276347 0.02376550031 0.0110268911 - 1184 64 1604.70183 -310.1483978 -310.1866387 0.0005975145907 0.1965173334 0.02528965919 0.01112111085 - 1185 64 1604.70183 -310.1485247 -310.1866817 0.0005962046546 0.1944791722 0.01685182506 0.01104102169 - 1186 64 1604.70183 -310.1486108 -310.1866935 0.0005950416497 0.1933466436 0.02352505679 0.01109009851 - 1187 64 1604.70183 -309.6583744 -309.6208955 0.0005856069534 0.5397504393 0.1627840742 0.02637764289 - 1188 64 1604.70183 -309.6654669 -309.6203363 0.0007051655972 0.5676374975 0.1825192619 0.02582782848 - 1189 64 1604.70183 -309.6719257 -309.620892 0.0007974018076 0.6002586829 0.1336064543 0.0260690822 - 1190 64 1604.70183 -309.6806101 -309.6193699 0.0009568793986 0.6689305421 0.2090184596 0.02873655977 - 1191 64 1604.70183 -309.5605312 -310.0309165 0.007349769088 0.9967984799 0.8565470368 0.03475570827 - 1192 64 1604.70183 -309.6060192 -310.0664563 0.007194329335 0.6339022122 0.03680205134 0.03522978684 - 1193 64 1604.70183 -309.6068663 -310.0665204 0.007182096547 0.6264560805 0.0486802411 0.03521236941 - 1194 64 1604.70183 -309.60665 -310.0666919 0.007188155192 0.627312282 0.02927834268 0.03473339461 - 1195 64 1604.70183 -309.6064923 -310.066714 0.007190963717 0.6283123971 0.03451481121 0.03464048645 - 1196 64 1604.70183 -309.6058385 -310.066808 0.007202647395 0.6297386535 0.01985463832 0.03485262087 - 1197 64 1604.70183 -309.6055619 -310.0668162 0.007207099912 0.6304509189 0.02495493993 0.03494834377 - 1198 64 1604.70183 -309.6048434 -310.066846 0.007218791348 0.6323968556 0.01344916451 0.03476062476 - 1199 64 1604.70183 -309.6048119 -310.0668458 0.007219279289 0.6324896306 0.01412536219 0.03473563069 - 1200 64 1604.70183 -309.5845616 -310.0551585 0.007353076704 0.7808800092 0.357326643 0.03573899284 - 1201 64 1604.70183 -309.5927658 -310.0589913 0.007284773515 0.695461443 0.2588645421 0.0383699539 - 1202 64 1604.70183 -309.59541 -310.0618428 0.007288011917 0.6766241768 0.1650632833 0.03708462068 - 1203 64 1604.70183 -309.5977426 -310.0632792 0.007274008781 0.6640417246 0.1621634578 0.03569625237 - 1204 64 1604.70183 -309.5997339 -310.0647059 0.007265188474 0.6591233782 0.1048719784 0.03582841076 - 1205 64 1604.70183 -309.602011 -310.0654337 0.007240978769 0.6580053225 0.11110601 0.03612368852 - 1206 64 1604.70183 -309.6041829 -310.0661409 0.007218093489 0.6471700661 0.0545589596 0.03548022544 - 1207 64 1604.70183 -309.6048764 -310.066204 0.007208243064 0.6443892186 0.05988659423 0.03526912734 + 1136 64 1604.70183 -309.5939689 -309.5645615 0.0004594904367 1.042473629 1.174034422 0.0423082882 + 1137 64 1604.70183 -309.6874561 -309.6192877 0.001065132154 0.7106242724 0.2107551128 0.02879623985 + 1138 64 1604.70183 -309.7092914 -309.6178884 0.0014281718 0.8449988237 0.3533983686 0.0292290749 + 1139 64 1604.70183 -309.7578248 -309.6208873 0.00213964818 1.09947422 0.8490534251 0.03107236882 + 1140 64 1604.70183 -309.8528493 -309.7123879 0.002194708792 1.372799186 1.843144508 0.03966184761 + 1141 64 1604.70183 -309.7939114 -309.7689498 0.0003900241713 1.650032012 2.44211318 0.0716667932 + 1142 64 1604.70183 -309.8870562 -309.8072173 0.001247482744 1.410939728 2.164385201 0.05176961502 + 1143 64 1604.70183 -309.8611093 -309.8197081 0.0006468937476 1.487048003 2.255019865 0.06269227362 + 1144 64 1604.70183 -309.88114 -309.8236384 0.0008984617601 1.435107123 2.203594228 0.0569194139 + 1145 64 1604.70183 -309.8809886 -309.8238835 0.0008922674034 1.435356503 2.20362982 0.05701138485 + 1146 64 1604.70183 -309.880507 -309.8245826 0.0008738188423 1.436246147 2.203531171 0.05726779563 + 1147 64 1604.70183 -309.6268567 -309.6085506 0.0002860330157 0.7444589747 0.5078419856 0.02941974642 + 1148 64 1604.70183 -309.8794966 -309.8258097 0.0008388583275 1.437988743 2.20380512 0.05779054084 + 1149 64 1604.70183 -309.8769334 -309.8275635 0.0007714050771 1.442691369 2.20431713 0.05881174674 + 1150 64 1604.70183 -309.8698649 -309.828368 0.0006483894319 1.456649702 2.20988047 0.06076779839 + 1151 64 1604.70183 -309.8745692 -309.8282987 0.0007229767694 1.4472282 2.205565897 0.05955984471 + 1152 64 1604.70183 -309.8751535 -309.8292816 0.0007167485257 1.44447812 2.200711234 0.05942671548 + 1153 64 1604.70183 -309.8768973 -309.8322164 0.0006981391424 1.436273595 2.185999735 0.05904262805 + 1154 64 1604.70183 -309.8803916 -309.8380237 0.000661998079 1.419655593 2.156043025 0.05824671627 + 1155 64 1604.70183 -309.8872098 -309.8493878 0.0005909681959 1.386810223 2.094604659 0.05657552994 + 1156 64 1604.70183 -309.9002585 -309.8711276 0.0004551713438 1.322179959 1.974304378 0.05339895955 + 1157 64 1604.70183 -309.9240812 -309.9105879 0.0002108324853 1.19776992 1.739494388 0.0470955878 + 1158 64 1604.70183 -309.6353 -309.6153095 0.0003123513142 0.6515366589 0.3247832504 0.02565465289 + 1159 64 1604.70183 -309.9624258 -309.9735887 0.0001744203003 0.9780033708 1.308701431 0.03738715476 + 1160 64 1604.70183 -310.001705 -310.0361345 0.000537960819 0.7796216653 0.8981766384 0.02552317636 + 1161 64 1604.70183 -310.0036471 -310.0386054 0.0005462232219 0.8044202531 0.9679520871 0.02733688373 + 1162 64 1604.70183 -310.0147061 -310.0539583 0.0006133152802 0.7631770866 0.8749575048 0.02497767805 + 1163 64 1604.70183 -310.0419554 -310.0904039 0.0007570082689 0.6658630379 0.6430068668 0.02186975313 + 1164 64 1604.70183 -310.0696763 -310.1198924 0.0007846273051 0.6426429483 0.6616123356 0.02409477903 + 1165 64 1604.70183 -310.0858976 -310.1379828 0.0008138308874 0.5636670099 0.4935629591 0.01951879407 + 1166 64 1604.70183 -310.1078836 -310.1566017 0.0007612203738 0.5159437685 0.5032513707 0.01820602054 + 1167 64 1604.70183 -310.1216306 -310.1695802 0.000749213184 0.4259280461 0.2617804208 0.01498349913 + 1168 64 1604.70183 -310.1262913 -310.1723392 0.0007194990682 0.4321037048 0.2705581096 0.01582319677 + 1169 64 1604.70183 -309.641999 -309.6183459 0.0003695791218 0.6050483579 0.2305600362 0.02533894861 + 1170 64 1604.70183 -310.1329673 -310.1769834 0.0006877527345 0.3577158479 0.170313541 0.0143476669 + 1171 64 1604.70183 -310.1376078 -310.1787788 0.0006432963082 0.3071356925 0.1972305034 0.01459569127 + 1172 64 1604.70183 -310.1416752 -310.1815303 0.000622736522 0.2470983872 0.1251851177 0.01245331601 + 1173 64 1604.70183 -310.1432968 -310.1820678 0.0006057979157 0.2306695458 0.1585959534 0.01225923053 + 1174 64 1604.70183 -310.1456296 -310.1841624 0.0006020757731 0.2036094642 0.09967902361 0.01131605281 + 1175 64 1604.70183 -310.1465878 -310.1846642 0.0005949449286 0.1976101792 0.1273746281 0.01174769336 + 1176 64 1604.70183 -310.1471716 -310.1859281 0.0006055717069 0.2128638665 0.07082877443 0.01086201723 + 1177 64 1604.70183 -310.1471246 -310.1859591 0.0006067884969 0.2189389536 0.08070849483 0.01074934643 + 1178 64 1604.70183 -310.1476402 -310.1863376 0.0006046456272 0.2121418657 0.04493171576 0.0114572539 + 1179 64 1604.70183 -310.1476036 -310.1863486 0.0006053910595 0.2119870839 0.03516103194 0.01128061835 + 1180 64 1604.70183 -309.6512847 -309.6188774 0.0005063635743 0.5584963148 0.2627178404 0.02741173692 + 1181 64 1604.70183 -310.1478239 -310.1864675 0.0006038071493 0.2083686877 0.025736163 0.01110285368 + 1182 64 1604.70183 -310.1479674 -310.1865067 0.0006021767729 0.2066273048 0.0378189683 0.01100708723 + 1183 64 1604.70183 -310.1481885 -310.1865935 0.0006000772417 0.2013310138 0.02376550031 0.01102732349 + 1184 64 1604.70183 -310.1484014 -310.1866387 0.0005974579093 0.1965206379 0.02528965919 0.01112154369 + 1185 64 1604.70183 -310.1485283 -310.1866817 0.0005961479389 0.1944824249 0.01685182506 0.01104145246 + 1186 64 1604.70183 -310.1486145 -310.1866935 0.0005949849098 0.1933498568 0.02352505679 0.01109051249 + 1187 64 1604.70183 -309.6583687 -309.6208955 0.0005855181518 0.5397345544 0.1627840742 0.0263766182 + 1188 64 1604.70183 -309.665461 -309.6203363 0.0007050734359 0.5676268214 0.1825192619 0.02582677042 + 1189 64 1604.70183 -309.6719199 -309.620892 0.0007973120058 0.600249898 0.1336064543 0.02606835924 + 1190 64 1604.70183 -309.6806047 -309.6193699 0.0009567938142 0.668924646 0.2090184596 0.02873610053 + 1191 64 1604.70183 -309.5605332 -310.0309165 0.007349738015 0.9968089712 0.8565470368 0.03475566132 + 1192 64 1604.70183 -309.6060218 -310.0664563 0.007194289355 0.6339096876 0.03680205134 0.0352298968 + 1193 64 1604.70183 -309.6068688 -310.0665204 0.007182056756 0.626463316 0.0486802411 0.03521247877 + 1194 64 1604.70183 -309.6066525 -310.0666919 0.007188115222 0.627318983 0.02927834268 0.0347335066 + 1195 64 1604.70183 -309.6064949 -310.066714 0.00719092366 0.6283188423 0.03451481121 0.03464053246 + 1196 64 1604.70183 -309.6058411 -310.066808 0.007202607851 0.6297454323 0.01985463832 0.03485265866 + 1197 64 1604.70183 -309.6055644 -310.0668162 0.00720706058 0.6304578352 0.02495493993 0.03494837831 + 1198 64 1604.70183 -309.6048459 -310.066846 0.007218752179 0.632403942 0.01344916451 0.0347606669 + 1199 64 1604.70183 -309.6048144 -310.0668458 0.00721924012 0.6324967217 0.01412536219 0.03473567325 + 1200 64 1604.70183 -309.584564 -310.0551585 0.007353039606 0.7808884414 0.357326643 0.03573913608 + 1201 64 1604.70183 -309.5927683 -310.0589913 0.007284733414 0.6954685138 0.2588645421 0.03837009541 + 1202 64 1604.70183 -309.5954127 -310.0618428 0.007287970438 0.6766308636 0.1650632833 0.03708476344 + 1203 64 1604.70183 -309.5977454 -310.0632792 0.007273965626 0.6640478654 0.1621634578 0.03569638026 + 1204 64 1604.70183 -309.5997366 -310.0647059 0.007265145878 0.6591298982 0.1048719784 0.03582853501 + 1205 64 1604.70183 -309.6020137 -310.0654337 0.007240937093 0.6580124867 0.11110601 0.03612380008 + 1206 64 1604.70183 -309.6041855 -310.0661409 0.007218052914 0.6471776754 0.0545589596 0.03548033671 + 1207 64 1604.70183 -309.604879 -310.066204 0.007208202864 0.6443969767 0.05988659423 0.03526923837 # s_aa.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1208 64 1604.70183 -306.7940264 -306.8765446 0.001289347418 1.436190359 1.550741673 0.03721758762 - 1209 64 1604.70183 -306.8894549 -306.9635484 0.001157710078 0.6511021761 0.08313926166 0.03789594844 - 1210 64 1604.70183 -306.8878195 -306.9641139 0.001192100849 0.6612287631 0.04751845787 0.03761883389 - 1211 64 1604.70183 -306.886725 -306.9642579 0.001211450511 0.6683083001 0.05885677407 0.03743087052 - 1212 64 1604.70183 -306.8860368 -306.9645616 0.001226950694 0.6673935665 0.03569772073 0.03741160522 - 1213 64 1604.70183 -306.8855875 -306.9646359 0.001235131461 0.6672982674 0.04336334878 0.03745596933 - 1214 64 1604.70183 -306.8855044 -306.9647287 0.001237879323 0.6642925966 0.02612272166 0.03766214156 - 1215 64 1604.70183 -306.8854596 -306.9647237 0.001238501405 0.6636461446 0.03123046945 0.03772618844 - 1216 64 1604.70183 -306.8853229 -306.9647937 0.00124173124 0.6625451406 0.01837334842 0.03767640172 - 1217 64 1604.70183 -306.8852402 -306.9647952 0.001243045871 0.6621981567 0.02338071211 0.03764984558 - 1218 64 1604.70183 -306.8636419 -306.9489638 0.00133315384 0.8586751615 0.4964505719 0.03180862124 - 1219 64 1604.70183 -306.8773691 -306.95465 0.001207514596 0.7196511533 0.3360787319 0.03519210689 - 1220 64 1604.70183 -306.8832502 -306.9587198 0.001179212158 0.6761323324 0.1913594238 0.0356272 - 1221 64 1604.70183 -306.887327 -306.9598374 0.001132975862 0.6517017364 0.1824304626 0.03608271186 - 1222 64 1604.70183 -306.8893942 -306.9613685 0.001124598956 0.6405257704 0.1314812763 0.03706073008 - 1223 64 1604.70183 -306.892665 -306.9618848 0.00108155889 0.6283523874 0.191630116 0.0400332208 - 1224 64 1604.70183 -306.8920247 -306.9622122 0.001096679517 0.6294900254 0.1490140669 0.03915852092 - 1225 64 1604.70183 -306.8905945 -306.9634019 0.001137615579 0.6415643672 0.07684625941 0.03832476246 + 1208 64 1604.70183 -306.7940335 -306.8765446 0.001289235701 1.436164002 1.550741673 0.03721963214 + 1209 64 1604.70183 -306.8894608 -306.9635484 0.001157618808 0.6511090306 0.08313926166 0.0378965797 + 1210 64 1604.70183 -306.8878253 -306.9641139 0.001192008889 0.66123524 0.04751845787 0.03761946759 + 1211 64 1604.70183 -306.886731 -306.9642579 0.00121135815 0.6683145743 0.05885677407 0.03743150591 + 1212 64 1604.70183 -306.8860427 -306.9645616 0.001226858211 0.6673999208 0.03569772073 0.03741220646 + 1213 64 1604.70183 -306.8855934 -306.9646359 0.001235038901 0.6673046679 0.04336334878 0.03745656827 + 1214 64 1604.70183 -306.8855103 -306.9647287 0.001237786422 0.6642990478 0.02612272166 0.03766276532 + 1215 64 1604.70183 -306.8854656 -306.9647237 0.001238408412 0.6636526089 0.03123046945 0.03772681043 + 1216 64 1604.70183 -306.8853289 -306.9647937 0.001241637613 0.6625514237 0.01837334842 0.03767702402 + 1217 64 1604.70183 -306.8852462 -306.9647952 0.00124295196 0.6622043602 0.02338071211 0.03765046774 + 1218 64 1604.70183 -306.8636478 -306.9489638 0.001333062663 0.858673314 0.4964505719 0.03180877204 + 1219 64 1604.70183 -306.8773749 -306.95465 0.001207424861 0.7196536467 0.3360787319 0.03519228092 + 1220 64 1604.70183 -306.883256 -306.9587198 0.001179121972 0.6761350656 0.1913594238 0.03562738463 + 1221 64 1604.70183 -306.8873328 -306.9598374 0.001132885177 0.6517047056 0.1824304626 0.03608290839 + 1222 64 1604.70183 -306.8894 -306.9613685 0.001124508142 0.6405294295 0.1314812763 0.0370611491 + 1223 64 1604.70183 -306.8926709 -306.9618848 0.001081467082 0.6283577276 0.191630116 0.04003386117 + 1224 64 1604.70183 -306.8920305 -306.9622122 0.001096588087 0.6294949169 0.1490140669 0.03915905711 + 1225 64 1604.70183 -306.8906004 -306.9634019 0.001137524229 0.6415705236 0.07684625941 0.0383253601 # s_iIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1226 65 1604.70183 -308.3245323 -307.9990581 0.005007295468 2.779238427 3.441754242 0.0564733976 - 1227 65 1604.70183 -308.6062887 -308.4144059 0.00295204378 0.4578514533 0.08997623964 0.02420998641 - 1228 65 1604.70183 -308.6055773 -308.4146382 0.002937523765 0.4584084776 0.1092471882 0.02490085311 - 1229 65 1604.70183 -308.6045705 -308.4154013 0.00291029648 0.4693834391 0.06911367211 0.02432315421 - 1230 65 1604.70183 -308.6035094 -308.415618 0.002890637227 0.4809216623 0.08345509896 0.02444515726 - 1231 65 1604.70183 -308.603799 -308.4161263 0.002887272394 0.4697178201 0.05432206118 0.02420273158 - 1232 65 1604.70183 -308.6038418 -308.4162335 0.002886282025 0.4650675308 0.06705929869 0.02438636151 - 1233 65 1604.70183 -308.604266 -308.4165185 0.002888423507 0.4667061659 0.04128920457 0.02409367861 - 1234 65 1604.70183 -308.6042863 -308.41652 0.002888713037 0.4670287394 0.04492898089 0.0241174584 - 1235 65 1604.70183 -308.604936 -308.4167061 0.002895844076 0.4573130331 0.03427145373 0.02422200144 - 1236 65 1604.70183 -308.6051351 -308.4167327 0.002898497677 0.4543908288 0.04208936552 0.02430817684 - 1237 65 1604.70183 -308.553737 -308.3156704 0.00366256298 0.8384152044 1.095651338 0.03227305993 - 1238 65 1604.70183 -308.6054431 -308.4169299 0.002900203622 0.4563577741 0.03151013935 0.02443940782 - 1239 65 1604.70183 -308.6055104 -308.416954 0.002900867327 0.4570720962 0.03865944535 0.02450994651 - 1240 65 1604.70183 -308.6057944 -308.4170952 0.002903065087 0.4534296803 0.0222460715 0.02449898396 - 1241 65 1604.70183 -308.6058892 -308.4171212 0.002904121968 0.452244027 0.02719889895 0.02456219314 - 1242 65 1604.70183 -308.605998 -308.4171286 0.002905683071 0.4520501264 0.0194709944 0.02444849031 - 1243 65 1604.70183 -308.6059889 -308.4171356 0.002905435143 0.4519485406 0.01523572781 0.02442680201 - 1244 65 1604.70183 -308.5582384 -308.3230075 0.003618937468 0.8840435789 1.126599892 0.03316346122 - 1245 65 1604.70183 -308.5889362 -308.3701717 0.003365606988 0.5738521171 0.648593671 0.0261393975 - 1246 65 1604.70183 -308.5962522 -308.3853208 0.003245098146 0.5938140994 0.6385477863 0.02559685056 - 1247 65 1604.70183 -308.606079 -308.4029863 0.003124502293 0.4578607675 0.3442512187 0.02364124611 - 1248 65 1604.70183 -308.6077906 -308.4075278 0.003080965156 0.4339111045 0.3449502837 0.02523779591 - 1249 65 1604.70183 -308.6077775 -308.4127166 0.003000936791 0.4401942405 0.1481680844 0.02406430222 - 1250 65 1604.70183 -308.6067208 -308.4130973 0.002978822432 0.4651986498 0.1597902756 0.02438340607 - 1251 65 1604.70183 -308.5129528 -308.6167958 0.001597584519 1.885046161 2.852768231 0.05973364256 - 1252 65 1604.70183 -308.6893707 -308.9170738 0.003503125018 0.6150577369 0.1352086416 0.03081898361 - 1253 65 1604.70183 -308.6888476 -308.9177141 0.003521023324 0.614005485 0.1628826239 0.03138986735 - 1254 65 1604.70183 -308.6881077 -308.9193611 0.003557743972 0.6232536546 0.08820903018 0.03105875083 - 1255 65 1604.70183 -308.6873139 -308.9195378 0.003572675242 0.6323740729 0.107968378 0.03120069735 - 1256 65 1604.70183 -308.6875174 -308.920185 0.00357950125 0.6228257887 0.06171824913 0.03056227961 - 1257 65 1604.70183 -308.6875078 -308.9201947 0.003579798697 0.6222215452 0.06652360994 0.03057202706 - 1258 65 1604.70183 -308.6874764 -308.9204921 0.003584857426 0.6255809959 0.03993431489 0.0304205104 - 1259 65 1604.70183 -308.6874161 -308.920519 0.003586197535 0.6272557332 0.04802080375 0.03043784453 - 1260 65 1604.70183 -308.6876272 -308.9206738 0.003585332618 0.6206944914 0.03157448802 0.03063747616 - 1261 65 1604.70183 -308.6876511 -308.9206785 0.003585038346 0.6195972909 0.03684938922 0.03068796569 - 1262 65 1604.70183 -308.6613362 -308.8525904 0.002942372596 0.753006838 0.8898080397 0.03304418026 - 1263 65 1604.70183 -308.6872032 -308.9207652 0.003593261355 0.6269996274 0.0258968568 0.03065805801 - 1264 65 1604.70183 -308.6870229 -308.920767 0.003596062737 0.6298073872 0.03383547696 0.03064302277 - 1265 65 1604.70183 -308.6873404 -308.920822 0.003592024336 0.6256914959 0.0173254023 0.03056894005 - 1266 65 1604.70183 -308.6873666 -308.9208223 0.00359162532 0.6253507343 0.0181348984 0.03056264783 - 1267 65 1604.70183 -308.671299 -308.8649401 0.002979093204 0.6908658956 0.8198898761 0.03534699802 - 1268 65 1604.70183 -308.683397 -308.8899041 0.003177032222 0.6056439454 0.4426657752 0.03163046574 - 1269 65 1604.70183 -308.6878328 -308.8965266 0.003210673257 0.5986342738 0.4287734665 0.03389115126 - 1270 65 1604.70183 -308.6905291 -308.9050188 0.003299841534 0.5862508808 0.2665119179 0.03185464724 - 1271 65 1604.70183 -308.6899542 -308.9083473 0.003359893501 0.6062780124 0.3056093386 0.03082861957 - 1272 65 1604.70183 -308.6904503 -308.9130965 0.003425326912 0.6046359548 0.1844420899 0.03031368212 - 1273 65 1604.70183 -308.6890939 -308.9140188 0.00346038267 0.6255269726 0.2282513436 0.03063133503 - 1274 65 1604.70183 -309.4256152 -309.3691182 0.0008691848536 1.437816509 2.020276788 0.05677028211 - 1275 65 1604.70183 -309.5400913 -309.5146967 0.0003906854525 0.731846294 0.06118717011 0.03718273515 - 1276 65 1604.70183 -309.5407782 -309.5148047 0.0003995918581 0.7281858039 0.07058777014 0.03729643485 - 1277 65 1604.70183 -309.5413209 -309.5151345 0.0004028677679 0.7280034217 0.04201719477 0.03712978584 - 1278 65 1604.70183 -309.5415898 -309.5152025 0.0004059583691 0.7287783987 0.0580625214 0.03702169471 - 1279 65 1604.70183 -309.5419304 -309.5154343 0.0004076326576 0.7257699412 0.03531064522 0.03707801319 - 1280 65 1604.70183 -309.5420506 -309.5154715 0.0004089089966 0.7245182384 0.04223218265 0.03707993985 - 1281 65 1604.70183 -309.5416614 -309.5156045 0.0004008762487 0.7289925505 0.02606522271 0.03687961221 - 1282 65 1604.70183 -309.5414876 -309.5156119 0.0003980885612 0.7309151098 0.03465477955 0.03685578732 - 1283 65 1604.70183 -309.5415312 -309.5156876 0.0003975933733 0.7282363109 0.02432195266 0.03687286867 - 1284 65 1604.70183 -309.5415283 -309.5156871 0.0003975558253 0.7283400101 0.02398627549 0.03687101078 - 1285 65 1604.70183 -309.5013719 -309.4863816 0.0002306203388 0.9023472232 0.6088466764 0.03759055847 - 1286 65 1604.70183 -309.5085641 -309.4925326 0.0002466397007 0.8705339586 0.5367648908 0.03867168301 - 1287 65 1604.70183 -309.5201283 -309.503522 0.0002554810469 0.8047063219 0.3010106009 0.03775388304 - 1288 65 1604.70183 -309.5266422 -309.5069551 0.0003028795643 0.7813047801 0.2862146586 0.03872692389 - 1289 65 1604.70183 -309.531994 -309.5108334 0.000325548762 0.7528636434 0.1736893616 0.03803451547 - 1290 65 1604.70183 -309.5363443 -309.5124736 0.0003672422387 0.7345374599 0.1747690184 0.03758464775 - 1291 65 1604.70183 -309.5380778 -309.513947 0.000371243951 0.7379071865 0.09145900731 0.03706296669 - 1292 65 1604.70183 -309.53844 -309.5140637 0.0003750197827 0.7415115327 0.1055625178 0.0369624364 - 1293 65 1604.70183 -309.1939176 -308.9876108 0.003173952102 2.370168172 3.369528918 0.07569011311 - 1294 65 1604.70183 -309.4345427 -309.3185853 0.001783960994 0.7598931219 0.1300677154 0.03957219243 - 1295 65 1604.70183 -309.4353467 -309.318886 0.001791703984 0.7526775285 0.1593159524 0.03983891662 - 1296 65 1604.70183 -309.4340278 -309.3207419 0.001742859729 0.7619622442 0.1009829002 0.0394287477 - 1297 65 1604.70183 -309.4328155 -309.321086 0.001718914647 0.7703802233 0.1287832777 0.03945405493 - 1298 65 1604.70183 -309.430878 -309.3223733 0.001669303268 0.766539959 0.07485259621 0.03932546042 - 1299 65 1604.70183 -309.4301591 -309.322468 0.001656785593 0.7672059405 0.08949052748 0.03934620022 - 1300 65 1604.70183 -309.4277064 -309.3230186 0.001610581304 0.7787130238 0.05851577257 0.03953088316 - 1301 65 1604.70183 -309.4270002 -309.3230433 0.001599336508 0.7823943105 0.06872746543 0.03958846496 - 1302 65 1604.70183 -309.4258261 -309.3233695 0.001576255915 0.7879239781 0.03873356362 0.03966104012 - 1303 65 1604.70183 -309.425679 -309.3233729 0.00157394005 0.7887162117 0.04249452865 0.03970610392 - 1304 65 1604.70183 -309.3897676 -309.2696756 0.001847568693 0.9322203475 0.6965971345 0.04085111185 - 1305 65 1604.70183 -309.4255356 -309.3234569 0.001570440198 0.7917611442 0.02794548003 0.03972885858 - 1306 65 1604.70183 -309.425528 -309.3234554 0.001570346628 0.7918611552 0.02854991492 0.03973414655 - 1307 65 1604.70183 -309.4260083 -309.3235117 0.00157687065 0.788146609 0.01648901944 0.03983319139 - 1308 65 1604.70183 -309.4260388 -309.3235109 0.001577351746 0.7879186416 0.01772431779 0.039846657 - 1309 65 1604.70183 -309.3938815 -309.2717447 0.001879028398 0.9028022903 0.6965989888 0.04165920564 - 1310 65 1604.70183 -309.4080125 -309.2899774 0.001815924216 0.8260787251 0.4077923177 0.03949752744 - 1311 65 1604.70183 -309.4156768 -309.2966514 0.001831161142 0.8025929122 0.392635015 0.04046096168 - 1312 65 1604.70183 -309.4217178 -309.304246 0.001807259106 0.7817368988 0.2714570542 0.03985490325 - 1313 65 1604.70183 -309.4268517 -309.3094173 0.001806682355 0.7829399035 0.3024801867 0.040269269 - 1314 65 1604.70183 -309.4304917 -309.314558 0.00178359491 0.7754389876 0.1807447293 0.03945092253 - 1315 65 1604.70183 -309.4312997 -309.3156286 0.001779555943 0.7874930038 0.219559556 0.03915320729 - 1316 65 1604.70183 -309.1939176 -308.9876108 0.003173952102 2.370168172 3.369528918 0.07569011311 - 1317 65 1604.70183 -309.4345427 -309.3185853 0.001783960994 0.7598931219 0.1300677154 0.03957219243 - 1318 65 1604.70183 -309.4353467 -309.318886 0.001791703984 0.7526775285 0.1593159524 0.03983891662 - 1319 65 1604.70183 -309.4340278 -309.3207419 0.001742859729 0.7619622442 0.1009829002 0.0394287477 - 1320 65 1604.70183 -309.4328155 -309.321086 0.001718914647 0.7703802233 0.1287832777 0.03945405493 - 1321 65 1604.70183 -309.430878 -309.3223733 0.001669303268 0.766539959 0.07485259621 0.03932546042 - 1322 65 1604.70183 -309.4301591 -309.322468 0.001656785593 0.7672059405 0.08949052748 0.03934620022 - 1323 65 1604.70183 -309.4277064 -309.3230186 0.001610581304 0.7787130238 0.05851577257 0.03953088316 - 1324 65 1604.70183 -309.4270002 -309.3230433 0.001599336508 0.7823943105 0.06872746543 0.03958846496 - 1325 65 1604.70183 -309.4258261 -309.3233695 0.001576255915 0.7879239781 0.03873356362 0.03966104012 - 1326 65 1604.70183 -309.425679 -309.3233729 0.00157394005 0.7887162117 0.04249452865 0.03970610392 - 1327 65 1604.70183 -309.3897676 -309.2696756 0.001847568693 0.9322203475 0.6965971345 0.04085111185 - 1328 65 1604.70183 -309.4255356 -309.3234569 0.001570440198 0.7917611442 0.02794548003 0.03972885858 - 1329 65 1604.70183 -309.425528 -309.3234554 0.001570346628 0.7918611552 0.02854991492 0.03973414655 - 1330 65 1604.70183 -309.4260083 -309.3235117 0.00157687065 0.788146609 0.01648901944 0.03983319139 - 1331 65 1604.70183 -309.4260388 -309.3235109 0.001577351746 0.7879186416 0.01772431779 0.039846657 - 1332 65 1604.70183 -309.3938815 -309.2717447 0.001879028398 0.9028022903 0.6965989888 0.04165920564 - 1333 65 1604.70183 -309.4080125 -309.2899774 0.001815924216 0.8260787251 0.4077923177 0.03949752744 - 1334 65 1604.70183 -309.4156768 -309.2966514 0.001831161142 0.8025929122 0.392635015 0.04046096168 - 1335 65 1604.70183 -309.4217178 -309.304246 0.001807259106 0.7817368988 0.2714570542 0.03985490325 - 1336 65 1604.70183 -309.4268517 -309.3094173 0.001806682355 0.7829399035 0.3024801867 0.040269269 - 1337 65 1604.70183 -309.4304917 -309.314558 0.00178359491 0.7754389876 0.1807447293 0.03945092253 - 1338 65 1604.70183 -309.4312997 -309.3156286 0.001779555943 0.7874930038 0.219559556 0.03915320729 - 1339 65 1604.70183 -308.9162243 -308.9630782 0.0007208295219 2.066276434 2.800626938 0.06114240557 - 1340 65 1604.70183 -309.1039205 -309.2065215 0.001578478304 0.6544622457 0.138418872 0.03224614157 - 1341 65 1604.70183 -309.1079782 -309.2079046 0.001537328593 0.6391821071 0.1695431883 0.03207830651 - 1342 65 1604.70183 -309.1115421 -309.209983 0.001514474979 0.6350036603 0.1308716977 0.0323419811 - 1343 65 1604.70183 -309.1119428 -309.2100901 0.001509958148 0.6361017416 0.1474462682 0.03249159458 - 1344 65 1604.70183 -309.1144454 -309.2120228 0.001501190886 0.6345218232 0.1313400831 0.0316642597 - 1345 65 1604.70183 -309.1146734 -309.2121515 0.001499664461 0.6364960902 0.1467476357 0.03160636873 - 1346 65 1604.70183 -309.117268 -309.2140983 0.001489695848 0.6293500628 0.09611299438 0.03197787545 - 1347 65 1604.70183 -309.1187051 -309.2149834 0.001481204812 0.6293160475 0.1160960545 0.03243133532 - 1348 65 1604.70183 -309.1205513 -309.2164585 0.001475494644 0.6296101523 0.07866559763 0.03183583353 - 1349 65 1604.70183 -309.1223311 -309.2175399 0.001464750811 0.6424836547 0.1578762878 0.03166520037 - 1350 65 1604.70183 -309.0592197 -309.1662917 0.001647261344 0.8577890649 0.7475202955 0.03572675629 - 1351 65 1604.70183 -309.124762 -309.2177195 0.001430114689 0.6248990758 0.1872886534 0.03408877412 - 1352 65 1604.70183 -309.1240291 -309.218303 0.001450368486 0.6261558134 0.07405831134 0.03255328924 - 1353 65 1604.70183 -309.1245999 -309.2185313 0.001445098565 0.6285191737 0.0851505638 0.03258177169 - 1354 65 1604.70183 -309.1245299 -309.2185433 0.001446359702 0.6270349228 0.06798810227 0.03257023103 - 1355 65 1604.70183 -309.12524 -309.2188022 0.001439419247 0.627968757 0.04126023346 0.03259714823 - 1356 65 1604.70183 -309.1256253 -309.218868 0.001434502866 0.6289875568 0.04668529029 0.03267127716 - 1357 65 1604.70183 -309.1261159 -309.2190464 0.001429701251 0.6257541609 0.02864289769 0.03273146138 - 1358 65 1604.70183 -309.1264932 -309.2191158 0.0014249642 0.6235024991 0.04103123196 0.0328114158 - 1359 65 1604.70183 -309.1267221 -309.2193034 0.001424328071 0.6255201104 0.03118479854 0.03278409258 - 1360 65 1604.70183 -309.1269748 -309.2194759 0.001423093936 0.6289524992 0.04280295274 0.03287489568 - 1361 65 1604.70183 -309.0630125 -309.1692546 0.001634493231 0.858036123 0.7633188526 0.03723200537 - 1362 65 1604.70183 -309.1273638 -309.2196605 0.001419949371 0.6284754145 0.02997866313 0.03295657843 - 1363 65 1604.70183 -309.1275737 -309.2197312 0.001417807769 0.6285519552 0.03975648274 0.0330538 - 1364 65 1604.70183 -309.0779463 -309.187105 0.001679365699 0.7228282825 0.3835624808 0.03468226846 - 1365 65 1604.70183 -309.0804798 -309.1882585 0.001658133729 0.7169817371 0.4423665736 0.03562610673 - 1366 65 1604.70183 -309.0862158 -309.1955048 0.001681369279 0.7130003127 0.2406913048 0.03384968518 - 1367 65 1604.70183 -309.0875731 -309.1967467 0.001679594751 0.7419756325 0.2826530301 0.03384994195 - 1368 65 1604.70183 -309.0930909 -309.2007993 0.001657052546 0.7039809183 0.1910941657 0.03317802139 - 1369 65 1604.70183 -309.0987315 -309.2034724 0.001611399487 0.6800457953 0.2151638473 0.03300188322 + 1226 65 1604.70183 -308.3245203 -307.9990581 0.005007110346 2.779207509 3.441754242 0.0564744198 + 1227 65 1604.70183 -308.6062748 -308.4144059 0.002951829204 0.457855745 0.08997623964 0.02420958679 + 1228 65 1604.70183 -308.6055633 -308.4146382 0.002937308295 0.4584127959 0.1092471882 0.02490062444 + 1229 65 1604.70183 -308.6045565 -308.4154013 0.002910080624 0.469387204 0.06911367211 0.02432308754 + 1230 65 1604.70183 -308.6034953 -308.415618 0.002890421121 0.4809249109 0.08345509896 0.02444513516 + 1231 65 1604.70183 -308.603785 -308.4161263 0.002887055579 0.4697212502 0.05432206118 0.0242028204 + 1232 65 1604.70183 -308.6038277 -308.4162335 0.002886064835 0.4650710589 0.06705929869 0.02438651462 + 1233 65 1604.70183 -308.6042518 -308.4165185 0.002888205099 0.4667108606 0.04128920457 0.02409383148 + 1234 65 1604.70183 -308.6042721 -308.41652 0.002888494529 0.4670335288 0.04492898089 0.02411761006 + 1235 65 1604.70183 -308.6049218 -308.4167061 0.002895625555 0.4573182868 0.03427145373 0.02422216515 + 1236 65 1604.70183 -308.6051209 -308.4167327 0.002898279151 0.4543962278 0.04208936552 0.02430834637 + 1237 65 1604.70183 -308.5537235 -308.3156704 0.00366235587 0.8384169944 1.095651338 0.03227322732 + 1238 65 1604.70183 -308.6054289 -308.4169299 0.002899985664 0.4563630788 0.03151013935 0.02443958845 + 1239 65 1604.70183 -308.6054963 -308.416954 0.00290064951 0.4570773908 0.03865944535 0.02451012875 + 1240 65 1604.70183 -308.6057803 -308.4170952 0.002902847629 0.4534348692 0.0222460715 0.02449917538 + 1241 65 1604.70183 -308.605875 -308.4171212 0.00290390467 0.4522491493 0.02719889895 0.02456231937 + 1242 65 1604.70183 -308.6059838 -308.4171286 0.002905465536 0.4520555207 0.0194709944 0.02444862051 + 1243 65 1604.70183 -308.6059747 -308.4171356 0.002905217643 0.4519538928 0.01523572781 0.02442693124 + 1244 65 1604.70183 -308.5582251 -308.3230075 0.003618732426 0.8840447315 1.126599892 0.03316384713 + 1245 65 1604.70183 -308.5889228 -308.3701717 0.00336540142 0.5738535621 0.648593671 0.02613956786 + 1246 65 1604.70183 -308.5962389 -308.3853208 0.003244894233 0.5938114735 0.6385477863 0.02559676451 + 1247 65 1604.70183 -308.6060656 -308.4029863 0.003124296467 0.4578598962 0.3442512187 0.02364129662 + 1248 65 1604.70183 -308.6077772 -308.4075278 0.003080759093 0.4339083692 0.3449502837 0.02523811273 + 1249 65 1604.70183 -308.6077638 -308.4127166 0.003000725427 0.4401967785 0.1481680844 0.02406415903 + 1250 65 1604.70183 -308.6067069 -308.4130973 0.002978609189 0.4652027629 0.1597902756 0.02438311415 + 1251 65 1604.70183 -308.5129577 -308.6167958 0.001597508683 1.885028683 2.852768231 0.05973414476 + 1252 65 1604.70183 -308.6893746 -308.9170738 0.003503065627 0.6150773035 0.1352086416 0.03081930354 + 1253 65 1604.70183 -308.6888515 -308.9177141 0.003520962332 0.6140231627 0.1628826239 0.03139011134 + 1254 65 1604.70183 -308.6881118 -308.9193611 0.003557681627 0.6232722378 0.08820903018 0.03105880339 + 1255 65 1604.70183 -308.687318 -308.9195378 0.003572612163 0.6323926947 0.107968378 0.03120073197 + 1256 65 1604.70183 -308.6875218 -308.920185 0.003579434533 0.6228422971 0.06171824913 0.03056262325 + 1257 65 1604.70183 -308.6875122 -308.9201947 0.003579731623 0.6222378455 0.06652360994 0.03057236783 + 1258 65 1604.70183 -308.6874808 -308.9204921 0.003584789696 0.6255975301 0.03993431489 0.0304208578 + 1259 65 1604.70183 -308.6874205 -308.920519 0.003586129585 0.6272723564 0.04802080375 0.03043819431 + 1260 65 1604.70183 -308.6876316 -308.9206738 0.003585264581 0.6207107422 0.03157448802 0.03063765139 + 1261 65 1604.70183 -308.6876555 -308.9206785 0.0035849703 0.6196134724 0.03684938922 0.03068813947 + 1262 65 1604.70183 -308.6613412 -308.8525904 0.002942295684 0.753019333 0.8898080397 0.03304441794 + 1263 65 1604.70183 -308.6872075 -308.9207652 0.00359319405 0.6270165756 0.0258968568 0.03065823685 + 1264 65 1604.70183 -308.6870273 -308.920767 0.003595995703 0.6298246241 0.03383547696 0.03064320358 + 1265 65 1604.70183 -308.6873449 -308.920822 0.003591956249 0.6257078051 0.0173254023 0.03056928675 + 1266 65 1604.70183 -308.687371 -308.9208223 0.003591557128 0.6253669473 0.0181348984 0.03056299432 + 1267 65 1604.70183 -308.6713046 -308.8649401 0.002979007234 0.6908727699 0.8198898761 0.0353476545 + 1268 65 1604.70183 -308.6834023 -308.8899041 0.003176950699 0.6056515474 0.4426657752 0.03163112521 + 1269 65 1604.70183 -308.6878379 -308.8965266 0.003210594825 0.5986428783 0.4287734665 0.03389193379 + 1270 65 1604.70183 -308.6905338 -308.9050188 0.003299769299 0.5862632802 0.2665119179 0.03185525674 + 1271 65 1604.70183 -308.6899586 -308.9083473 0.003359826291 0.6062915966 0.3056093386 0.03082923218 + 1272 65 1604.70183 -308.6904542 -308.9130965 0.00342526582 0.604655112 0.1844420899 0.03031441308 + 1273 65 1604.70183 -308.6890976 -308.9140188 0.003460325371 0.6255489879 0.2282513436 0.03063179931 + 1274 65 1604.70183 -309.4256164 -309.3691182 0.0008692032123 1.437815742 2.020276788 0.05677004035 + 1275 65 1604.70183 -309.5400936 -309.5146967 0.0003907220605 0.7318510125 0.06118717011 0.03718261807 + 1276 65 1604.70183 -309.5407806 -309.5148047 0.0003996290857 0.7281903112 0.07058777014 0.03729632267 + 1277 65 1604.70183 -309.5413233 -309.5151345 0.0004029047033 0.7280085189 0.04201719477 0.03712967395 + 1278 65 1604.70183 -309.5415922 -309.5152025 0.000405995123 0.72878388 0.0580625214 0.03702158117 + 1279 65 1604.70183 -309.5419329 -309.5154343 0.0004076704851 0.7257746874 0.03531064522 0.03707790196 + 1280 65 1604.70183 -309.5420531 -309.5154715 0.0004089473989 0.7245225873 0.04223218265 0.03707983087 + 1281 65 1604.70183 -309.5416639 -309.5156045 0.0004009146676 0.7289971141 0.02606522271 0.03687960858 + 1282 65 1604.70183 -309.5414901 -309.5156119 0.0003981269938 0.730919745 0.03465477955 0.03685578426 + 1283 65 1604.70183 -309.5415337 -309.5156876 0.0003976323933 0.7282404683 0.02432195266 0.0368729797 + 1284 65 1604.70183 -309.5415308 -309.5156871 0.0003975948276 0.7283441837 0.02398627549 0.03687112159 + 1285 65 1604.70183 -309.5013732 -309.4863816 0.0002306403903 0.9023517851 0.6088466764 0.0375905383 + 1286 65 1604.70183 -309.5085655 -309.4925326 0.0002466612286 0.870538061 0.5367648908 0.03867197121 + 1287 65 1604.70183 -309.5201297 -309.503522 0.0002555029518 0.8047125465 0.3010106009 0.03775365357 + 1288 65 1604.70183 -309.5266437 -309.5069551 0.0003029018144 0.7813124806 0.2862146586 0.03872670315 + 1289 65 1604.70183 -309.5319958 -309.5108334 0.0003255760955 0.7528696384 0.1736893616 0.03803420494 + 1290 65 1604.70183 -309.5363465 -309.5124736 0.0003672755085 0.7345411083 0.1747690184 0.03758478287 + 1291 65 1604.70183 -309.5380801 -309.513947 0.0003712788018 0.7379119371 0.09145900731 0.03706282061 + 1292 65 1604.70183 -309.5384423 -309.5140637 0.0003750551542 0.7415166329 0.1055625178 0.03696228559 + 1293 65 1604.70183 -309.193915 -308.9876108 0.003173912094 2.370166986 3.369528918 0.07569046838 + 1294 65 1604.70183 -309.4345423 -309.3185853 0.001783953729 0.7599020621 0.1300677154 0.0395726298 + 1295 65 1604.70183 -309.4353462 -309.318886 0.001791695891 0.7526870383 0.1593159524 0.03983935117 + 1296 65 1604.70183 -309.4340273 -309.3207419 0.001742852149 0.7619715056 0.1009829002 0.03942935474 + 1297 65 1604.70183 -309.432815 -309.321086 0.001718907324 0.7703893488 0.1287832777 0.0394546075 + 1298 65 1604.70183 -309.4308775 -309.3223733 0.001669295024 0.7665499825 0.07485259621 0.03932599867 + 1299 65 1604.70183 -309.4301585 -309.322468 0.001656777144 0.7672161201 0.08949052748 0.03934685031 + 1300 65 1604.70183 -309.4277057 -309.3230186 0.001610571586 0.7787234734 0.05851577257 0.03953140159 + 1301 65 1604.70183 -309.4269995 -309.3230433 0.00159932648 0.7824048147 0.06872746543 0.03958898046 + 1302 65 1604.70183 -309.4258254 -309.3233695 0.00157624458 0.7879347553 0.03873356362 0.03966151408 + 1303 65 1604.70183 -309.4256782 -309.3233729 0.001573928567 0.7887270184 0.04249452865 0.03970657587 + 1304 65 1604.70183 -309.3897656 -309.2696756 0.001847537742 0.9322336332 0.6965971345 0.04085163841 + 1305 65 1604.70183 -309.4255348 -309.3234569 0.001570428096 0.7917722431 0.02794548003 0.03972938174 + 1306 65 1604.70183 -309.4255272 -309.3234554 0.001570334512 0.7918722619 0.02854991492 0.03973466958 + 1307 65 1604.70183 -309.4260075 -309.3235117 0.001576858707 0.7881577183 0.01648901944 0.0398337122 + 1308 65 1604.70183 -309.426038 -309.3235109 0.001577339816 0.7879297522 0.01772431779 0.03984717757 + 1309 65 1604.70183 -309.3938797 -309.2717447 0.001878999389 0.9028153433 0.6965989888 0.04165985085 + 1310 65 1604.70183 -309.4080111 -309.2899774 0.001815902194 0.8260915811 0.4077923177 0.03949806363 + 1311 65 1604.70183 -309.4156759 -309.2966514 0.0018311466 0.8026043572 0.392635015 0.04046148143 + 1312 65 1604.70183 -309.4217171 -309.304246 0.001807248046 0.7817472516 0.2714570542 0.03985547558 + 1313 65 1604.70183 -309.4268514 -309.3094173 0.00180667763 0.7829475422 0.3024801867 0.04026972581 + 1314 65 1604.70183 -309.4304914 -309.314558 0.001783590063 0.7754466101 0.1807447293 0.03945134852 + 1315 65 1604.70183 -309.4312994 -309.3156286 0.001779550899 0.7875003302 0.219559556 0.03915372962 + 1316 65 1604.70183 -309.193915 -308.9876108 0.003173912094 2.370166986 3.369528918 0.07569046838 + 1317 65 1604.70183 -309.4345423 -309.3185853 0.001783953729 0.7599020621 0.1300677154 0.0395726298 + 1318 65 1604.70183 -309.4353462 -309.318886 0.001791695891 0.7526870383 0.1593159524 0.03983935117 + 1319 65 1604.70183 -309.4340273 -309.3207419 0.001742852149 0.7619715056 0.1009829002 0.03942935474 + 1320 65 1604.70183 -309.432815 -309.321086 0.001718907324 0.7703893488 0.1287832777 0.0394546075 + 1321 65 1604.70183 -309.4308775 -309.3223733 0.001669295024 0.7665499825 0.07485259621 0.03932599867 + 1322 65 1604.70183 -309.4301585 -309.322468 0.001656777144 0.7672161201 0.08949052748 0.03934685031 + 1323 65 1604.70183 -309.4277057 -309.3230186 0.001610571586 0.7787234734 0.05851577257 0.03953140159 + 1324 65 1604.70183 -309.4269995 -309.3230433 0.00159932648 0.7824048147 0.06872746543 0.03958898046 + 1325 65 1604.70183 -309.4258254 -309.3233695 0.00157624458 0.7879347553 0.03873356362 0.03966151408 + 1326 65 1604.70183 -309.4256782 -309.3233729 0.001573928567 0.7887270184 0.04249452865 0.03970657587 + 1327 65 1604.70183 -309.3897656 -309.2696756 0.001847537742 0.9322336332 0.6965971345 0.04085163841 + 1328 65 1604.70183 -309.4255348 -309.3234569 0.001570428096 0.7917722431 0.02794548003 0.03972938174 + 1329 65 1604.70183 -309.4255272 -309.3234554 0.001570334512 0.7918722619 0.02854991492 0.03973466958 + 1330 65 1604.70183 -309.4260075 -309.3235117 0.001576858707 0.7881577183 0.01648901944 0.0398337122 + 1331 65 1604.70183 -309.426038 -309.3235109 0.001577339816 0.7879297522 0.01772431779 0.03984717757 + 1332 65 1604.70183 -309.3938797 -309.2717447 0.001878999389 0.9028153433 0.6965989888 0.04165985085 + 1333 65 1604.70183 -309.4080111 -309.2899774 0.001815902194 0.8260915811 0.4077923177 0.03949806363 + 1334 65 1604.70183 -309.4156759 -309.2966514 0.0018311466 0.8026043572 0.392635015 0.04046148143 + 1335 65 1604.70183 -309.4217171 -309.304246 0.001807248046 0.7817472516 0.2714570542 0.03985547558 + 1336 65 1604.70183 -309.4268514 -309.3094173 0.00180667763 0.7829475422 0.3024801867 0.04026972581 + 1337 65 1604.70183 -309.4304914 -309.314558 0.001783590063 0.7754466101 0.1807447293 0.03945134852 + 1338 65 1604.70183 -309.4312994 -309.3156286 0.001779550899 0.7875003302 0.219559556 0.03915372962 + 1339 65 1604.70183 -308.9162309 -308.9630782 0.0007207274683 2.066277492 2.800626938 0.06114266406 + 1340 65 1604.70183 -309.1039277 -309.2065215 0.001578366484 0.6544581748 0.138418872 0.03224620578 + 1341 65 1604.70183 -309.1079855 -309.2079046 0.001537216969 0.6391784711 0.1695431883 0.03207823342 + 1342 65 1604.70183 -309.1115493 -309.209983 0.001514363992 0.635000055 0.1308716977 0.03234218525 + 1343 65 1604.70183 -309.11195 -309.2100901 0.001509847227 0.6360980694 0.1474462682 0.03249179813 + 1344 65 1604.70183 -309.1144527 -309.2120228 0.001501079953 0.6345184352 0.1313400831 0.03166474269 + 1345 65 1604.70183 -309.1146806 -309.2121515 0.001499553506 0.6364927018 0.1467476357 0.03160684471 + 1346 65 1604.70183 -309.1172752 -309.2140983 0.001489585422 0.6293465976 0.09611299438 0.03197835899 + 1347 65 1604.70183 -309.1187122 -309.2149834 0.001481094899 0.6293124814 0.1160960545 0.03243180431 + 1348 65 1604.70183 -309.1205584 -309.2164585 0.001475386297 0.6296078699 0.07866559763 0.03183650212 + 1349 65 1604.70183 -309.1223379 -309.2175399 0.001464645658 0.6424836707 0.1578762878 0.031665919 + 1350 65 1604.70183 -309.0592267 -309.1662917 0.001647153397 0.8577828883 0.7475202955 0.03572659541 + 1351 65 1604.70183 -309.1247691 -309.2177195 0.001430006789 0.624895562 0.1872886534 0.03408935424 + 1352 65 1604.70183 -309.124036 -309.218303 0.001450261865 0.626153986 0.07405831134 0.03255366139 + 1353 65 1604.70183 -309.1246069 -309.2185313 0.001444991184 0.6285176928 0.0851505638 0.03258250186 + 1354 65 1604.70183 -309.1245369 -309.2185433 0.001446252481 0.6270333985 0.06798810227 0.03257095601 + 1355 65 1604.70183 -309.1252469 -309.2188022 0.0014393121 0.6279676687 0.04126023346 0.03259779399 + 1356 65 1604.70183 -309.1256323 -309.218868 0.001434395781 0.6289867216 0.04668529029 0.03267191865 + 1357 65 1604.70183 -309.1261228 -309.2190464 0.001429594171 0.6257533094 0.02864289769 0.03273210687 + 1358 65 1604.70183 -309.1265001 -309.2191158 0.00142485714 0.6235016483 0.04103123196 0.03281188682 + 1359 65 1604.70183 -309.126729 -309.2193034 0.001424221593 0.6255198203 0.03118479854 0.0327848248 + 1360 65 1604.70183 -309.1269816 -309.2194759 0.00142298836 0.6289530433 0.04280295274 0.0328756331 + 1361 65 1604.70183 -309.0630197 -309.1692546 0.001634383103 0.8580276183 0.7633188526 0.03723203798 + 1362 65 1604.70183 -309.1273706 -309.2196605 0.001419844477 0.6284761031 0.02997866313 0.03295726008 + 1363 65 1604.70183 -309.1275805 -309.2197312 0.001417703314 0.6285527044 0.03975648274 0.03305442701 + 1364 65 1604.70183 -309.0779533 -309.187105 0.001679256836 0.7228233403 0.3835624808 0.03468202789 + 1365 65 1604.70183 -309.080487 -309.1882585 0.001658023507 0.7169742776 0.4423665736 0.0356260294 + 1366 65 1604.70183 -309.0862228 -309.1955048 0.001681261735 0.712998292 0.2406913048 0.03384944116 + 1367 65 1604.70183 -309.08758 -309.1967467 0.001679488205 0.7419764145 0.2826530301 0.03384988724 + 1368 65 1604.70183 -309.093098 -309.2007993 0.00165694379 0.7039792758 0.1910941657 0.03317801903 + 1369 65 1604.70183 -309.0987388 -309.2034724 0.00161128727 0.680040898 0.2151638473 0.03300237588 # s_iP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1370 65 1604.70183 -312.294821 -312.1064156 0.002898543876 1.069067283 1.657687119 0.04361198017 - 1371 65 1604.70183 -312.3625877 -312.2174988 0.002232136858 0.4605185867 0.0826119634 0.02247627086 - 1372 65 1604.70183 -312.3627608 -312.2176788 0.002232030329 0.4598409718 0.09577527079 0.0226051129 - 1373 65 1604.70183 -312.3629345 -312.2184497 0.002222842111 0.4646158428 0.06132694502 0.02203634253 - 1374 65 1604.70183 -312.3627303 -312.2187629 0.00221488395 0.4759085768 0.1096795721 0.02182135663 - 1375 65 1604.70183 -312.3635571 -312.2191496 0.002221653343 0.460113027 0.08667491656 0.02283792318 - 1376 65 1604.70183 -312.3634087 -312.2192308 0.002218121913 0.4630187493 0.04768612191 0.02235742831 - 1377 65 1604.70183 -312.3634598 -312.219395 0.002216382274 0.4652734903 0.03276624032 0.02215897087 - 1378 65 1604.70183 -312.3634212 -312.2194334 0.002215196927 0.4683950726 0.04507641972 0.02200365267 - 1379 65 1604.70183 -312.3636835 -312.2196116 0.002216490247 0.4671061624 0.03047486901 0.02218386716 - 1380 65 1604.70183 -312.3638766 -312.2197113 0.002217928684 0.4667925476 0.03907189658 0.02240641072 - 1381 65 1604.70183 -312.3441907 -312.1896011 0.002378301892 0.5837694004 0.5552583025 0.02523098121 - 1382 65 1604.70183 -312.3641507 -312.2198852 0.002219468506 0.4660973553 0.02976997141 0.02245011539 - 1383 65 1604.70183 -312.3642851 -312.2199516 0.002220515538 0.4664057622 0.03952582496 0.02247952025 - 1384 65 1604.70183 -312.3643827 -312.2201631 0.002218762909 0.4694940793 0.02648351986 0.0224890617 - 1385 65 1604.70183 -312.3644029 -312.2202301 0.002218042532 0.4723334645 0.03554112535 0.02252028524 - 1386 65 1604.70183 -312.3645436 -312.220395 0.002217670425 0.4725885293 0.02638162014 0.02257312295 - 1387 65 1604.70183 -312.3646062 -312.2204531 0.002217741169 0.4736502326 0.03851421937 0.02263604267 - 1388 65 1604.70183 -312.364713 -312.2205957 0.002217188719 0.4752832646 0.04015446359 0.02276908272 - 1389 65 1604.70183 -312.364985 -312.2210001 0.002215152993 0.4819795218 0.06125012442 0.02321741361 - 1390 65 1604.70183 -312.3653131 -312.2216823 0.002209705177 0.5018600893 0.127738152 0.02426196303 - 1391 65 1604.70183 -312.3648669 -312.2225228 0.002189908879 0.5631540501 0.2753225514 0.02662839184 - 1392 65 1604.70183 -312.3490057 -312.1960763 0.002352760322 0.5453745249 0.4721624472 0.02319930214 - 1393 65 1604.70183 -312.3575847 -312.2218095 0.002088849241 0.7394039271 0.5851750769 0.03230241549 - 1394 65 1604.70183 -312.361422 -312.2224637 0.002137819418 0.6693496398 0.4696368815 0.03016349848 - 1395 65 1604.70183 -312.3556518 -312.205204 0.002314581772 0.4849704879 0.2948484111 0.02249079794 - 1396 65 1604.70183 -312.3597913 -312.2097333 0.002308585401 0.4612233707 0.2698684355 0.02471130295 - 1397 65 1604.70183 -312.3611126 -312.2134778 0.002271304925 0.4531616383 0.1535766773 0.02347794733 - 1398 65 1604.70183 -312.3607692 -312.2147912 0.002245814608 0.4750079278 0.1627557782 0.02266661125 - 1399 65 1604.70183 -312.3615399 -312.2161771 0.002236349975 0.4707627151 0.1038810932 0.02256352479 - 1400 65 1604.70183 -312.3615313 -312.2162846 0.002234564764 0.4790762875 0.1306384371 0.02255189955 - 1401 65 1604.70183 -312.130427 -312.0094186 0.001861668405 1.824556987 2.761689725 0.04475712972 - 1402 65 1604.70183 -312.3007027 -312.2917783 0.0001372980961 0.3156950984 0.1088094589 0.01775323774 - 1403 65 1604.70183 -312.3002017 -312.2924141 0.0001198101155 0.3074039476 0.1058273719 0.01787396673 - 1404 65 1604.70183 -312.299481 -312.293034 9.918395922e-05 0.3037936812 0.06008167285 0.01747247974 - 1405 65 1604.70183 -312.2988732 -312.2931628 8.785249342e-05 0.3064414479 0.07186056592 0.01742953213 - 1406 65 1604.70183 -312.2980595 -312.2934651 7.068434371e-05 0.3072729269 0.04874214637 0.01707742439 - 1407 65 1604.70183 -312.2976471 -312.2934936 6.390014393e-05 0.3102678866 0.06431543277 0.0170257677 - 1408 65 1604.70183 -312.2969901 -312.2936868 5.081970445e-05 0.3078377847 0.04786194818 0.01736943093 - 1409 65 1604.70183 -312.2967324 -312.2936992 4.666517454e-05 0.3086101113 0.05908802148 0.01747670315 - 1410 65 1604.70183 -312.295912 -312.2938174 3.222342622e-05 0.3139511384 0.05733188331 0.01646697518 - 1411 65 1604.70183 -312.296063 -312.2938211 3.449151796e-05 0.3124884222 0.04690513771 0.01659547651 - 1412 65 1604.70183 -312.2689973 -312.2285727 0.0006219167664 0.6049285738 0.8795445231 0.02359044791 - 1413 65 1604.70183 -312.2958467 -312.2939276 2.952464697e-05 0.3144968313 0.03497701698 0.01682416732 - 1414 65 1604.70183 -312.2957765 -312.2939326 2.836826258e-05 0.3157140294 0.04254563899 0.01692318457 - 1415 65 1604.70183 -312.2957718 -312.2940641 2.627333417e-05 0.3158413953 0.04238810739 0.01695875899 - 1416 65 1604.70183 -312.2957909 -312.2943333 2.2425695e-05 0.3195206278 0.08542958409 0.0172755431 - 1417 65 1604.70183 -312.2962569 -312.2947244 2.357620989e-05 0.3259917209 0.09482068225 0.01726601283 - 1418 65 1604.70183 -312.2962714 -312.2947245 2.379909303e-05 0.3265824393 0.0989506874 0.01727758353 - 1419 65 1604.70183 -312.2966485 -312.2950057 2.527336053e-05 0.3247687148 0.08581638057 0.01681954492 - 1420 65 1604.70183 -312.2975735 -312.295297 3.502418887e-05 0.3308282178 0.1731068406 0.01630066237 - 1421 65 1604.70183 -312.2978425 -312.29544 3.69630328e-05 0.3319703618 0.1768624607 0.0163484983 - 1422 65 1604.70183 -312.2986997 -312.2958892 4.323900571e-05 0.3357372891 0.191888832 0.01654316085 - 1423 65 1604.70183 -312.2771951 -312.2399742 0.0005726296868 0.5551806624 0.8357718198 0.02524963863 - 1424 65 1604.70183 -312.3006039 -312.2968905 5.712897327e-05 0.3453571457 0.2241439295 0.01694954926 - 1425 65 1604.70183 -312.3050638 -312.2992858 8.889176944e-05 0.371707643 0.2940926924 0.01784904116 - 1426 65 1604.70183 -312.315779 -312.3055753 0.0001569799276 0.443690761 0.4447822223 0.02042273727 - 1427 65 1604.70183 -312.3378289 -312.3229186 0.0002293890549 0.6572179943 0.761608579 0.02867103534 - 1428 65 1604.70183 -312.3434688 -312.3563291 0.0001978512611 1.259919593 1.493029397 0.047238003 - 1429 65 1604.70183 -312.3432813 -312.3564962 0.0002033059061 1.263060109 1.495738598 0.0472251915 - 1430 65 1604.70183 -312.342711 -312.3569139 0.0002185062329 1.272329962 1.507655233 0.04746668036 - 1431 65 1604.70183 -312.3414637 -312.3577405 0.0002504115932 1.290943512 1.531639184 0.04794663978 - 1432 65 1604.70183 -312.2929613 -312.2666967 0.0004040706981 0.3579197696 0.4903169532 0.02004250288 - 1433 65 1604.70183 -312.2981132 -312.2755264 0.0003474891542 0.331448183 0.5181548416 0.02191303549 - 1434 65 1604.70183 -312.2985348 -312.2847642 0.0002118560694 0.4444121971 0.3854652273 0.01647673392 - 1435 65 1604.70183 -312.2980465 -312.2848573 0.0002029108092 0.4767849948 0.4245026405 0.01637586834 - 1436 65 1604.70183 -312.3005038 -312.2902378 0.0001579384008 0.3334154321 0.1891256354 0.01821054909 - 1437 65 1604.70183 -312.3005467 -312.2902483 0.0001584371524 0.3345124733 0.1787910358 0.01800389779 - 1438 65 1604.70183 -312.6990356 -312.7405613 0.0006388570963 1.239850561 1.937896006 0.042376585 - 1439 65 1604.70183 -312.7913554 -312.870317 0.001214793808 0.4192013022 0.07278135669 0.01899274445 - 1440 65 1604.70183 -312.7915539 -312.8705004 0.001214562242 0.421654365 0.08426801205 0.01902190202 - 1441 65 1604.70183 -312.7915071 -312.8709317 0.00122191676 0.4164439586 0.05060552547 0.01891287762 - 1442 65 1604.70183 -312.7912983 -312.8710638 0.001227161962 0.4146731454 0.06525547566 0.019057917 - 1443 65 1604.70183 -312.7905914 -312.8713727 0.001242788776 0.4149521722 0.04126523561 0.01857499585 - 1444 65 1604.70183 -312.7900468 -312.8714565 0.001252457979 0.4161579789 0.04923255969 0.01842686068 - 1445 65 1604.70183 -312.7894537 -312.8716455 0.001264488447 0.4174691378 0.03252482529 0.01801001241 - 1446 65 1604.70183 -312.7891366 -312.8716705 0.001269752634 0.4187105253 0.04455467087 0.01792169979 - 1447 65 1604.70183 -312.7886756 -312.8717849 0.001278603683 0.4182659017 0.03204215839 0.01809420534 - 1448 65 1604.70183 -312.788534 -312.8717902 0.001280864522 0.4186407606 0.03811008445 0.01819860346 - 1449 65 1604.70183 -312.7651374 -312.845919 0.001242793443 0.5785312526 0.5525076996 0.02182991993 - 1450 65 1604.70183 -312.7881218 -312.871858 0.001288249801 0.4182082397 0.03277788196 0.01818504486 - 1451 65 1604.70183 -312.7881077 -312.8718575 0.001288458512 0.4182733412 0.03355283043 0.01817935755 - 1452 65 1604.70183 -312.7696737 -312.8501606 0.00123825967 0.5383105727 0.5057147985 0.02223955445 - 1453 65 1604.70183 -312.7780034 -312.8599995 0.001261478318 0.477267999 0.3010213589 0.01895797864 - 1454 65 1604.70183 -312.7835244 -312.8637044 0.00123353831 0.4544923983 0.2919634715 0.02046748257 - 1455 65 1604.70183 -312.7870631 -312.8673608 0.001235348861 0.4344275754 0.1735004231 0.01896375509 - 1456 65 1604.70183 -312.7880962 -312.8679859 0.001229072538 0.4566078317 0.2172682873 0.01871415151 - 1457 65 1604.70183 -312.7908253 -312.8695929 0.001211809131 0.4204947867 0.1224136373 0.01931049027 - 1458 65 1604.70183 -312.7907987 -312.8695934 0.001212225692 0.4206198197 0.1205737127 0.01929182174 - 1459 65 1604.70183 -312.3301202 -312.3206748 0.0001453142569 2.183987944 3.389739231 0.07893673442 - 1460 65 1604.70183 -312.5427308 -312.654817 0.001724401962 0.5555784345 0.145299961 0.02851201113 - 1461 65 1604.70183 -312.5435839 -312.6557767 0.001726042591 0.5591543772 0.1638706858 0.02853479816 - 1462 65 1604.70183 -312.544255 -312.6571103 0.00173623651 0.5588680757 0.09919509428 0.02814290749 - 1463 65 1604.70183 -312.5443151 -312.6575315 0.001741790789 0.5674679652 0.1167795243 0.02810950883 - 1464 65 1604.70183 -312.5450733 -312.6582116 0.001740589107 0.5606484303 0.07141543596 0.02797901913 - 1465 65 1604.70183 -312.5452287 -312.6582727 0.001739138415 0.5608562414 0.08591795037 0.02800236335 - 1466 65 1604.70183 -312.545863 -312.658692 0.001735830777 0.5566902142 0.05464787808 0.02798568886 - 1467 65 1604.70183 -312.5460224 -312.6587369 0.001734069181 0.5568048646 0.06975183178 0.02801241168 - 1468 65 1604.70183 -312.5463608 -312.6590101 0.001733065009 0.5597895828 0.05304330046 0.02799077759 - 1469 65 1604.70183 -312.5464195 -312.6590221 0.001732346697 0.5612985147 0.06581872891 0.02798157682 - 1470 65 1604.70183 -312.5039991 -312.6055894 0.001562927805 0.7593652048 0.7900772516 0.03687451138 - 1471 65 1604.70183 -312.5469618 -312.6591795 0.001726427144 0.5603680951 0.05486684366 0.02785089155 - 1472 65 1604.70183 -312.5469674 -312.659179 0.001726332318 0.5603510849 0.05470551136 0.02784925574 - 1473 65 1604.70183 -312.5475555 -312.6593069 0.001719252505 0.5595546802 0.03277021192 0.02788692931 - 1474 65 1604.70183 -312.5476605 -312.6593087 0.001717665582 0.5596187335 0.03619545847 0.02786279778 - 1475 65 1604.70183 -312.5480262 -312.65938 0.001713135161 0.5576791263 0.02054233675 0.02802689032 - 1476 65 1604.70183 -312.5482161 -312.6593876 0.001710330854 0.5568187414 0.02544780837 0.02813181609 - 1477 65 1604.70183 -312.5062733 -312.6078171 0.001562211466 0.7493981198 0.7921786049 0.03680343049 - 1478 65 1604.70183 -312.520277 -312.6304102 0.001694357904 0.6582479214 0.4484425148 0.03163310999 - 1479 65 1604.70183 -312.5251059 -312.6365985 0.001715271496 0.6603847473 0.4575187639 0.03156358338 - 1480 65 1604.70183 -312.5321207 -312.6453488 0.001741970374 0.6223347649 0.3062924865 0.02969540629 - 1481 65 1604.70183 -312.5342856 -312.6474673 0.001741256968 0.6697259601 0.4179093656 0.02934553722 - 1482 65 1604.70183 -312.5404725 -312.6525929 0.001724929259 0.5708836471 0.1985261599 0.0286936114 - 1483 65 1604.70183 -312.5412873 -312.652785 0.00171534803 0.5629113147 0.2240826165 0.02879898345 - 1484 65 1604.70183 -312.6765616 -312.7159502 0.0006059780848 1.397388174 2.168297738 0.04960057988 - 1485 65 1604.70183 -312.7796964 -312.8654033 0.001318568054 0.4549992159 0.08500929041 0.02193084709 - 1486 65 1604.70183 -312.7799119 -312.865742 0.001320464018 0.4553429515 0.09784340803 0.02178775929 - 1487 65 1604.70183 -312.7799277 -312.8663836 0.00133009087 0.4515703581 0.05970326011 0.02185376248 - 1488 65 1604.70183 -312.7797895 -312.8665704 0.001335091045 0.4511452297 0.07126206381 0.02201598917 - 1489 65 1604.70183 -312.7793456 -312.8670142 0.001348748322 0.4537702244 0.05108921113 0.02160554812 - 1490 65 1604.70183 -312.7785118 -312.8672384 0.001365024857 0.4609812897 0.09110849495 0.021181916 - 1491 65 1604.70183 -312.778359 -312.8674458 0.001370565864 0.4589821642 0.07799756682 0.02105334094 - 1492 65 1604.70183 -312.7777112 -312.8677627 0.00138540793 0.4563755797 0.08841182136 0.02070547652 - 1493 65 1604.70183 -312.7778512 -312.8680543 0.001387738824 0.4564891897 0.05695538054 0.02066648946 - 1494 65 1604.70183 -312.7778611 -312.8682015 0.001389852289 0.4616144664 0.07864845119 0.02074915601 - 1495 65 1604.70183 -312.7566531 -312.8425211 0.001321045503 0.6025571591 0.5226966217 0.02386214663 - 1496 65 1604.70183 -312.7783385 -312.8684803 0.001386797361 0.4556965415 0.06082312863 0.0206984358 - 1497 65 1604.70183 -312.779045 -312.8686936 0.001379209437 0.4478985215 0.08369111397 0.02077560234 - 1498 65 1604.70183 -312.7795005 -312.8690064 0.001377013126 0.4462744793 0.05605501197 0.02044095308 - 1499 65 1604.70183 -312.7798836 -312.869152 0.001373360076 0.4470076183 0.0657281091 0.02016762854 - 1500 65 1604.70183 -312.78015 -312.8693929 0.00137296675 0.4432603652 0.04290395344 0.02001672157 - 1501 65 1604.70183 -312.7802745 -312.8694605 0.00137209182 0.441642439 0.05182760441 0.01998650286 - 1502 65 1604.70183 -312.7804059 -312.8696538 0.001373045423 0.4441202169 0.04127732369 0.01986766626 - 1503 65 1604.70183 -312.780469 -312.8697356 0.001373331956 0.4499870894 0.0780404356 0.01981469339 - 1504 65 1604.70183 -312.7805813 -312.8698108 0.001372760656 0.4485371939 0.07443355489 0.01976766599 - 1505 65 1604.70183 -312.780891 -312.8700026 0.001370948077 0.4445509168 0.06964737679 0.01976996223 - 1506 65 1604.70183 -312.7603765 -312.8456189 0.001311422671 0.563411241 0.4828166376 0.02408207989 - 1507 65 1604.70183 -312.7810475 -312.8700916 0.001369908969 0.4411078758 0.05064571752 0.01973082153 - 1508 65 1604.70183 -312.7813087 -312.8701628 0.001366985909 0.4359231188 0.04654086702 0.0196173779 - 1509 65 1604.70183 -312.7814573 -312.8702158 0.001365516353 0.4367121173 0.03628201067 0.01949825892 - 1510 65 1604.70183 -312.7817613 -312.8702555 0.001361448887 0.4396477809 0.04666243871 0.01925896418 - 1511 65 1604.70183 -312.7673756 -312.8545239 0.001340742291 0.5185491449 0.2930063883 0.02197993881 - 1512 65 1604.70183 -312.7719381 -312.8580391 0.001324630535 0.5089455355 0.2946344923 0.02300040532 - 1513 65 1604.70183 -312.7758891 -312.8618364 0.001322265302 0.4623496495 0.1824399 0.02252863201 - 1514 65 1604.70183 -312.7773159 -312.8626371 0.001312634771 0.4678574756 0.2350394036 0.02263066556 - 1515 65 1604.70183 -312.7791613 -312.8644913 0.001312768583 0.4604345053 0.1366550997 0.02225695837 - 1516 65 1604.70183 -312.7791288 -312.8644947 0.001313320754 0.4595614158 0.1312536124 0.02224954073 - 1517 65 1604.70183 -312.4362308 -312.333868 0.001574812546 0.7195773649 1.188326454 0.03522938615 - 1518 65 1604.70183 -312.4806125 -312.3972401 0.00128265322 0.3858832732 0.04371284253 0.01960698118 - 1519 65 1604.70183 -312.4810474 -312.3973262 0.001288017634 0.3847672933 0.05404305614 0.01980382751 - 1520 65 1604.70183 -312.4813319 -312.3975356 0.001289173794 0.3849913325 0.04083076281 0.01953165816 - 1521 65 1604.70183 -312.4816179 -312.3976308 0.00129210852 0.386824667 0.06360311688 0.01928772194 - 1522 65 1604.70183 -312.4820037 -312.3977584 0.001296081538 0.3866896418 0.04995381103 0.01924154819 - 1523 65 1604.70183 -312.4828472 -312.3978692 0.001307353239 0.3893494962 0.04464682791 0.01930257193 - 1524 65 1604.70183 -312.483305 -312.3979567 0.001313050509 0.3886508601 0.02073837783 0.01930233367 - 1525 65 1604.70183 -312.4835428 -312.3979634 0.001316606006 0.3887276378 0.0206079852 0.01937897216 - 1526 65 1604.70183 -312.4838787 -312.39799 0.00132136451 0.386334867 0.01504015176 0.01941530473 - 1527 65 1604.70183 -312.4842615 -312.3979969 0.001327148374 0.3837728313 0.02235873024 0.01963333277 - 1528 65 1604.70183 -312.4577832 -312.3781124 0.001225704394 0.4769962494 0.4628637028 0.01842191169 - 1529 65 1604.70183 -312.4599365 -312.3827926 0.00118682924 0.4840690548 0.4064338063 0.01837620226 - 1530 65 1604.70183 -312.4661376 -312.3897535 0.001175139619 0.439692505 0.2636090059 0.01645267478 - 1531 65 1604.70183 -312.4726842 -312.3938568 0.00121272912 0.4203410466 0.2298444864 0.01863054616 - 1532 65 1604.70183 -312.4771141 -312.3961663 0.001245350082 0.3965100285 0.09724602398 0.01940274836 - 1533 65 1604.70183 -312.478713 -312.3963796 0.001266667119 0.392369317 0.09586946525 0.02006562638 - 1534 65 1604.70183 -312.4795656 -312.3968549 0.001272471308 0.3888130114 0.05675509794 0.01957770691 - 1535 65 1604.70183 -312.479912 -312.3969261 0.001276707471 0.389165366 0.07047845301 0.0193520934 - 1536 65 1604.70183 -311.7492441 -311.2348682 0.007913474591 0.8268500701 0.9996564599 0.03468232618 - 1537 65 1604.70183 -311.7816312 -311.2747215 0.007798610554 0.5622955541 0.02195966038 0.02268628903 - 1538 65 1604.70183 -311.7826069 -311.2746781 0.007814288583 0.5595915174 0.02455441698 0.02300518249 - 1539 65 1604.70183 -311.7834749 -311.2746607 0.007827911571 0.5570531429 0.01258058516 0.02283583758 - 1540 65 1604.70183 -311.7836756 -311.2746492 0.007831175646 0.5564903869 0.01392046238 0.02283700702 - 1541 65 1604.70183 -311.7687202 -311.2651045 0.007747934694 0.6386659845 0.3484006169 0.02188052447 - 1542 65 1604.70183 -311.7714469 -311.2674219 0.007754230727 0.6169751831 0.2979994374 0.0224856681 - 1543 65 1604.70183 -311.7744874 -311.2710971 0.007744465035 0.594810739 0.191070337 0.0221100285 - 1544 65 1604.70183 -311.7772081 -311.2731729 0.007754388371 0.5768897343 0.1657195843 0.02427987508 - 1545 65 1604.70183 -311.7783441 -311.2743766 0.00775334566 0.5722623191 0.07826520167 0.02341045744 - 1546 65 1604.70183 -311.7788523 -311.2745599 0.007758344286 0.5717563196 0.06924284238 0.02311276999 - 1547 65 1604.70183 -311.7800107 -311.2747141 0.007773793526 0.5672782493 0.03444687336 0.02260785359 - 1548 65 1604.70183 -311.78049 -311.2747033 0.007781333457 0.5656263283 0.03900213994 0.0225760352 - 1549 65 1604.70183 -312.3082815 -312.1287363 0.00276223269 0.9937564719 1.54194865 0.04271819371 - 1550 65 1604.70183 -312.3637709 -312.2187507 0.002231081024 0.4628414384 0.05918640633 0.02238666143 - 1551 65 1604.70183 -312.3637901 -312.2190409 0.002226909862 0.4646158131 0.0742889861 0.02255189342 - 1552 65 1604.70183 -312.3638762 -312.219555 0.002220325915 0.4658210196 0.04892267893 0.02232996356 - 1553 65 1604.70183 -312.3637798 -312.2198484 0.002214328983 0.4692574411 0.06180177563 0.02225166985 - 1554 65 1604.70183 -312.3638184 -312.220153 0.002210235981 0.4689911132 0.03887495663 0.02229610531 - 1555 65 1604.70183 -312.3637505 -312.2202354 0.00220792481 0.4699091573 0.05066776441 0.02243807451 - 1556 65 1604.70183 -312.3635888 -312.2204422 0.00220225553 0.4764017616 0.04499900624 0.02258807363 - 1557 65 1604.70183 -312.363674 -312.2204062 0.00220411902 0.4734168405 0.03359847056 0.02255983903 - 1558 65 1604.70183 -312.3495586 -312.1986598 0.002321518934 0.5637179233 0.477116045 0.02534887851 - 1559 65 1604.70183 -312.3527549 -312.2025184 0.002311331243 0.5426428925 0.4257655759 0.02517616177 - 1560 65 1604.70183 -312.3579698 -312.2095824 0.002282884017 0.4903899506 0.2631201474 0.02315282596 - 1561 65 1604.70183 -312.3605368 -312.212478 0.002277827629 0.4972813766 0.2720535465 0.02297196666 - 1562 65 1604.70183 -312.3626369 -312.2159609 0.002256553174 0.4658891098 0.1496272607 0.02241268269 - 1563 65 1604.70183 -312.3627527 -312.2166428 0.002247844493 0.4831735295 0.1829420177 0.02231477028 - 1564 65 1604.70183 -312.3635707 -312.2180967 0.002238060938 0.4627797192 0.08310642569 0.02243061957 - 1565 65 1604.70183 -312.363546 -312.2181582 0.002236735191 0.4646193119 0.09241389332 0.02252883532 - 1566 65 1604.70183 -312.3942659 -312.236188 0.002431967233 1.094289844 1.961407897 0.05375815442 - 1567 65 1604.70183 -312.4869678 -312.3977724 0.001372236844 0.3706678641 0.06357048513 0.01995361492 - 1568 65 1604.70183 -312.4865725 -312.3979004 0.001364186151 0.3721241442 0.07353398066 0.0198253425 - 1569 65 1604.70183 -312.4859152 -312.3981568 0.001350130241 0.37741182 0.03222553356 0.01991626236 - 1570 65 1604.70183 -312.4856582 -312.3981508 0.001346267091 0.3797607408 0.03899801706 0.02007736591 - 1571 65 1604.70183 -312.4849332 -312.3981887 0.00133452954 0.3875295106 0.0268252255 0.01952088481 - 1572 65 1604.70183 -312.4849697 -312.3981899 0.00133507362 0.3870943405 0.02592544977 0.01953003287 - 1573 65 1604.70183 -312.4588431 -312.3596196 0.001526516301 0.5702133282 0.7481307177 0.02605203687 - 1574 65 1604.70183 -312.4683628 -312.3756551 0.001426272086 0.5118007634 0.5543902615 0.02028571503 - 1575 65 1604.70183 -312.4773659 -312.387789 0.001378106 0.4316801432 0.3104521376 0.01880522466 - 1576 65 1604.70183 -312.4823116 -312.3920315 0.001388924073 0.4060191238 0.2443965406 0.02005436782 - 1577 65 1604.70183 -312.4847294 -312.3947988 0.001383548604 0.3852748539 0.1302215855 0.01940205752 - 1578 65 1604.70183 -312.485631 -312.3954613 0.001387225723 0.387644372 0.1302137945 0.01947343741 - 1579 65 1604.70183 -312.4864839 -312.3964778 0.001384709153 0.379273845 0.09065542118 0.0196201564 - 1580 65 1604.70183 -312.4871444 -312.3970449 0.001386145913 0.3736283337 0.1153045014 0.0204827885 - 1581 65 1604.70183 -311.9180596 -311.7370707 0.002784444595 1.179435995 1.617388931 0.04005932707 - 1582 65 1604.70183 -311.9750336 -311.8253939 0.002302149528 0.5495640886 0.07287883312 0.02842620585 - 1583 65 1604.70183 -311.9731222 -311.8255611 0.002270171289 0.5541940239 0.09144487456 0.02926247142 - 1584 65 1604.70183 -311.9700804 -311.8260534 0.002215799891 0.5681103029 0.05727231457 0.02871445926 - 1585 65 1604.70183 -311.9686224 -311.8261188 0.002192363372 0.5753142225 0.06211705222 0.02843707198 - 1586 65 1604.70183 -311.9675153 -311.8264523 0.002170201138 0.5732642771 0.04122839703 0.02837822048 - 1587 65 1604.70183 -311.9666767 -311.8265429 0.002155903705 0.5730987781 0.05666638895 0.02832657806 - 1588 65 1604.70183 -311.9654903 -311.8266866 0.002135441059 0.5787300019 0.03534014898 0.02832551951 - 1589 65 1604.70183 -311.9653014 -311.8266893 0.002132493883 0.5799275254 0.03917127154 0.02837208878 - 1590 65 1604.70183 -311.9648391 -311.8267943 0.00212376716 0.5789930491 0.02331143541 0.02834884322 - 1591 65 1604.70183 -311.9646873 -311.8268049 0.002121267515 0.5790294224 0.02847534254 0.02835961726 - 1592 65 1604.70183 -311.9695728 -311.807836 0.00248825908 0.6282961752 0.4364812907 0.02883502889 - 1593 65 1604.70183 -311.9731171 -311.8096876 0.002514299874 0.5893967752 0.4247065819 0.03004444583 - 1594 65 1604.70183 -311.9774786 -311.8167905 0.002472125019 0.5469779685 0.256668869 0.02896799068 - 1595 65 1604.70183 -311.9796478 -311.819826 0.002458797957 0.5312347952 0.2401659989 0.02989749676 - 1596 65 1604.70183 -311.979366 -311.8225373 0.002412749403 0.5396011038 0.1373546088 0.02904756587 - 1597 65 1604.70183 -311.9779383 -311.8234045 0.00237744317 0.5663032595 0.150141204 0.02826340114 - 1598 65 1604.70183 -311.9770864 -311.8245661 0.00234646664 0.5495635811 0.09489433833 0.02801191895 - 1599 65 1604.70183 -311.9766479 -311.8246518 0.002338401636 0.5494651699 0.1160296015 0.02787470293 - 1600 65 1604.70183 -311.7802876 -311.61284 0.002576115706 0.7636547673 1.389388578 0.04120666663 - 1601 65 1604.70183 -311.820657 -311.6908775 0.001996608149 0.2681013748 0.107279865 0.01627814544 - 1602 65 1604.70183 -311.8187337 -311.6934138 0.001927998231 0.2933714765 0.1196836435 0.01742728422 - 1603 65 1604.70183 -311.8175473 -311.6942056 0.001897564933 0.3099514056 0.1484302015 0.01834209743 - 1604 65 1604.70183 -311.8165449 -311.695683 0.00185941454 0.3243528815 0.1457329572 0.01886429651 - 1605 65 1604.70183 -311.8125131 -311.6995205 0.001738347497 0.3815131947 0.166436411 0.02045635714 - 1606 65 1604.70183 -311.8123255 -311.7017357 0.001701380427 0.3910880933 0.1463846837 0.02026556236 - 1607 65 1604.70183 -311.8104482 -311.706665 0.001596664632 0.4388872322 0.1841154237 0.02097068762 - 1608 65 1604.70183 -311.8113596 -311.7093732 0.001569021251 0.4368580974 0.1517065309 0.02107646189 - 1609 65 1604.70183 -311.812695 -311.7151929 0.001500031356 0.4496312138 0.1847180673 0.02189262256 - 1610 65 1604.70183 -311.8090981 -311.7153281 0.001442615779 0.5480225787 0.5104476857 0.02892512583 - 1611 65 1604.70183 -311.8100558 -311.6734324 0.002101897956 0.419690329 0.483687256 0.01952509276 - 1612 65 1604.70183 -311.8125252 -311.7168022 0.001472661638 0.4682841846 0.2630679349 0.02310660302 - 1613 65 1604.70183 -311.8130601 -311.71827 0.001458310258 0.4699357086 0.248599392 0.02296566593 - 1614 65 1604.70183 -311.8141677 -311.7218214 0.001420713509 0.4800916382 0.2183110861 0.02340330261 - 1615 65 1604.70183 -311.8142822 -311.7251301 0.001371570155 0.5200935429 0.2417327988 0.02517859835 - 1616 65 1604.70183 -311.8159991 -311.72737 0.001363524059 0.5115247083 0.179752837 0.0251753872 - 1617 65 1604.70183 -311.8179856 -311.7297102 0.001358084234 0.5204336098 0.2020669559 0.02618892536 - 1618 65 1604.70183 -311.8202401 -311.7320295 0.001357086293 0.5128912896 0.1403102391 0.02630466084 - 1619 65 1604.70183 -311.8222046 -311.7336903 0.001361758464 0.5168744069 0.146467297 0.0270000872 - 1620 65 1604.70183 -311.8241219 -311.7350658 0.001370093838 0.5060610643 0.09099578139 0.0270451923 - 1621 65 1604.70183 -311.8249011 -311.735314 0.001378262507 0.503826539 0.1250668592 0.02722295849 - 1622 65 1604.70183 -311.8131189 -311.6796296 0.002053680396 0.3901694575 0.3524291236 0.01702911929 - 1623 65 1604.70183 -311.8264082 -311.7364508 0.001383959765 0.4994716342 0.09106363231 0.02727563247 - 1624 65 1604.70183 -311.8273148 -311.7369162 0.001390748468 0.5060115822 0.1245486893 0.02731821142 - 1625 65 1604.70183 -311.8288712 -311.7380594 0.001397105004 0.5119549954 0.09655823044 0.02680129471 - 1626 65 1604.70183 -311.8302456 -311.7384547 0.001412167031 0.5266865527 0.1667789581 0.02627250435 - 1627 65 1604.70183 -311.8317411 -311.7391844 0.001423947976 0.5288107747 0.1591503132 0.02633857816 - 1628 65 1604.70183 -311.8360907 -311.7410332 0.001462423984 0.5374934773 0.1684189821 0.02663810018 - 1629 65 1604.70183 -311.8445667 -311.7433445 0.001557264772 0.5620444804 0.284113402 0.02869168942 - 1630 65 1604.70183 -311.8611883 -311.7416526 0.001839010075 0.6252726692 0.6078985961 0.03445482142 - 1631 65 1604.70183 -311.8546961 -311.7435502 0.001709937749 0.5986312748 0.4741557584 0.03188359959 - 1632 65 1604.70183 -311.8556252 -311.7438906 0.001718993874 0.6001603859 0.4791641612 0.03195835265 - 1633 65 1604.70183 -311.8168097 -311.6843619 0.002037659269 0.3392897411 0.206768869 0.01385033404 - 1634 65 1604.70183 -311.8584176 -311.7449019 0.001746394183 0.6047006999 0.4950837039 0.03225591999 - 1635 65 1604.70183 -311.8640312 -311.7467965 0.001803610436 0.6134143982 0.5286605228 0.0330428942 - 1636 65 1604.70183 -311.8748762 -311.7494632 0.001929430563 0.6301122558 0.6063389044 0.03586959322 - 1637 65 1604.70183 -311.8905313 -311.7404734 0.002308583334 0.6714697458 0.8492895568 0.04408501016 - 1638 65 1604.70183 -311.8774514 -311.749702 0.001965375524 0.6344494949 0.6294937719 0.0367026921 - 1639 65 1604.70183 -311.8814033 -311.7543466 0.001954718333 0.6291597448 0.5897539351 0.03593762115 - 1640 65 1604.70183 -311.8910801 -311.7653682 0.001934030264 0.6268746284 0.508858474 0.03371737393 - 1641 65 1604.70183 -311.8985397 -311.7660341 0.002038547874 0.6875106278 0.6384762549 0.03476400372 - 1642 65 1604.70183 -311.8964033 -311.7700033 0.001944615438 0.6424342958 0.5096465215 0.0330912913 - 1643 65 1604.70183 -311.898978 -311.7761928 0.001889002511 0.6345429822 0.4397650545 0.03205793683 - 1644 65 1604.70183 -311.8191418 -311.6860327 0.002047832054 0.3093654532 0.1920151336 0.01599892637 - 1645 65 1604.70183 -311.9038801 -311.7889904 0.00176753357 0.6352972877 0.3419756759 0.02890024464 - 1646 65 1604.70183 -311.9013001 -311.788549 0.001734632308 0.7378447129 0.7049765192 0.03152052407 - 1647 65 1604.70183 -311.9047159 -311.7931456 0.001716466594 0.6675307141 0.4531293554 0.02775349552 - 1648 65 1604.70183 -311.9090874 -311.8008879 0.001664607713 0.6527797374 0.3454249312 0.02781389639 - 1649 65 1604.70183 -311.9133573 -311.8096147 0.001596040186 0.6640182797 0.2678307655 0.02879200941 - 1650 65 1604.70183 -311.913305 -311.8097347 0.001593388302 0.6700884596 0.2876800076 0.02895694459 - 1651 65 1604.70183 -311.9197184 -311.8139623 0.001627016554 0.6488470513 0.1975828832 0.02925447743 - 1652 65 1604.70183 -311.9266856 -311.81628 0.001698548398 0.6433183096 0.2364727963 0.03005551181 - 1653 65 1604.70183 -311.9342191 -311.8197224 0.001761487929 0.6090221187 0.1780470023 0.02932318866 - 1654 65 1604.70183 -311.9384642 -311.8205408 0.001814206028 0.6121148317 0.2543760847 0.02877266759 - 1655 65 1604.70183 -311.8207193 -311.6877615 0.002045505136 0.2732184658 0.1142191814 0.01488492441 - 1656 65 1604.70183 -311.9441931 -311.8229968 0.001864557599 0.6006983315 0.1602485431 0.02845362741 - 1657 65 1604.70183 -311.9509177 -311.82413 0.001950580031 0.6052160708 0.1424902397 0.02805825796 - 1658 65 1604.70183 -311.9543001 -311.8251371 0.001987122792 0.5931785558 0.08989768538 0.02801064227 - 1659 65 1604.70183 -311.8215367 -311.6883861 0.002048471536 0.2551304255 0.111609603 0.01525753378 - 1660 65 1604.70183 -311.8215077 -311.6892595 0.002034588263 0.2544319514 0.08685349601 0.01530325942 - 1661 65 1604.70183 -311.8210632 -311.6898947 0.002017976963 0.2640253556 0.1223252968 0.01603956282 - 1662 65 1604.70183 -312.4510496 -312.3850669 0.001015119224 1.522275985 2.12467322 0.05755549417 - 1663 65 1604.70183 -312.5939008 -312.5900157 5.97703172e-05 0.7679697629 0.09288650788 0.03528518524 - 1664 65 1604.70183 -312.5944533 -312.5903197 6.359395651e-05 0.7717885828 0.1082413149 0.03551521514 - 1665 65 1604.70183 -312.5963254 -312.5912064 7.875477306e-05 0.768944628 0.07061411505 0.03552564215 - 1666 65 1604.70183 -312.5980082 -312.5916557 9.773092954e-05 0.7697583129 0.09532302583 0.03578391084 - 1667 65 1604.70183 -312.6001858 -312.5924708 0.0001186918824 0.7635869818 0.06268508776 0.0355152681 - 1668 65 1604.70183 -312.6015317 -312.5928123 0.0001341444156 0.7613019294 0.07237214568 0.03546206077 - 1669 65 1604.70183 -312.6028156 -312.5933086 0.0001462611843 0.7596135838 0.0407745443 0.03552373799 - 1670 65 1604.70183 -312.6033027 -312.5934126 0.0001521555881 0.7599094027 0.05425314955 0.03561925373 - 1671 65 1604.70183 -312.6043537 -312.5937509 0.0001631198178 0.7582666475 0.03495556667 0.03545212694 - 1672 65 1604.70183 -312.6047688 -312.5938293 0.0001683000469 0.758039578 0.04355003891 0.03541839886 - 1673 65 1604.70183 -312.5385388 -312.5262227 0.0001894779037 0.9736850871 0.8335388397 0.03998679861 - 1674 65 1604.70183 -312.6055765 -312.5940644 0.0001771104351 0.7613715251 0.03338051978 0.03551113723 - 1675 65 1604.70183 -312.6058739 -312.5941113 0.0001809633462 0.7629354441 0.04454970651 0.03556085776 - 1676 65 1604.70183 -312.6067496 -312.594274 0.0001919320092 0.76218105 0.02917220281 0.03566297563 - 1677 65 1604.70183 -312.6070602 -312.594306 0.0001962176512 0.762355929 0.03633247821 0.03571616115 - 1678 65 1604.70183 -312.5498604 -312.5413246 0.0001313208213 0.9372123895 0.7588044149 0.03712250837 - 1679 65 1604.70183 -312.5698043 -312.5649386 7.485609004e-05 0.8291261269 0.4596108311 0.0356032381 - 1680 65 1604.70183 -312.5823294 -312.574856 0.0001149755775 0.7844762259 0.45636622 0.03759503386 - 1681 65 1604.70183 -312.5889117 -312.5840378 7.498289114e-05 0.7620600529 0.2546907237 0.03668389586 - 1682 65 1604.70183 -312.5899061 -312.5853166 7.060693519e-05 0.7846418691 0.3093502651 0.03692013998 - 1683 65 1604.70183 -312.5924209 -312.5886299 5.832316176e-05 0.7688771196 0.161112223 0.03532044103 - 1684 65 1604.70183 -312.592421 -312.5886298 5.832675837e-05 0.7689063163 0.1612943761 0.0353233218 - 1685 65 1604.70183 -312.6739454 -312.7220629 0.0007402680913 1.343191702 2.018991348 0.04527428612 - 1686 65 1604.70183 -312.7816621 -312.8657124 0.001293080916 0.4641686185 0.10066527 0.02146516946 - 1687 65 1604.70183 -312.7824085 -312.8661537 0.001288387556 0.4593247121 0.1160045485 0.02140728458 - 1688 65 1604.70183 -312.7827086 -312.8670765 0.001297968517 0.4517531497 0.07223430571 0.02117162678 - 1689 65 1604.70183 -312.7827051 -312.867388 0.001302813649 0.449516663 0.09349027471 0.02138312165 - 1690 65 1604.70183 -312.7824798 -312.8681361 0.001317789004 0.4484744242 0.06209768045 0.02071436273 - 1691 65 1604.70183 -312.7820972 -312.8684286 0.001328176086 0.4503768991 0.08406537966 0.02040160332 - 1692 65 1604.70183 -312.7821985 -312.8690162 0.001335657337 0.4443123803 0.06841735028 0.01988581752 - 1693 65 1604.70183 -312.7821271 -312.8690893 0.001337879007 0.4443397399 0.09535145 0.0197221353 - 1694 65 1604.70183 -312.7823309 -312.8694314 0.001340007399 0.4430953333 0.06817042813 0.01978227965 - 1695 65 1604.70183 -312.7823828 -312.8695849 0.001341570118 0.4457869834 0.08261573572 0.0199654439 - 1696 65 1604.70183 -312.7473945 -312.8362187 0.001366525973 0.6483126316 0.5837512579 0.02394915354 - 1697 65 1604.70183 -312.7827545 -312.8699095 0.001340846201 0.4407430272 0.05698701413 0.01979456004 - 1698 65 1604.70183 -312.7830031 -312.8700714 0.001339511742 0.4376879403 0.06448288233 0.0197630623 - 1699 65 1604.70183 -312.7833513 -312.8703353 0.001338215184 0.4344058283 0.04067737912 0.01949857396 - 1700 65 1604.70183 -312.7523623 -312.8407055 0.001359125259 0.6093151867 0.5469053726 0.02446432141 - 1701 65 1604.70183 -312.7622359 -312.8522602 0.001384989407 0.5530253701 0.3270158208 0.02116701793 - 1702 65 1604.70183 -312.7688511 -312.8567924 0.001352943298 0.5388084188 0.3140059434 0.02284891355 - 1703 65 1604.70183 -312.7744313 -312.8612237 0.001335267907 0.4898473808 0.1939039557 0.02183634273 - 1704 65 1604.70183 -312.7769575 -312.8622631 0.001312394322 0.4911296729 0.2438804772 0.02172088284 - 1705 65 1604.70183 -312.7802887 -312.8644083 0.001294148421 0.4777002314 0.1566249126 0.02192524882 - 1706 65 1604.70183 -312.7802731 -312.8644088 0.001294396077 0.4775292694 0.1553162351 0.02191205442 + 1370 65 1604.70183 -312.294816 -312.1064156 0.002898467488 1.069066861 1.657687119 0.04361178404 + 1371 65 1604.70183 -312.3625834 -312.2174988 0.002232070281 0.4605113923 0.0826119634 0.02247609873 + 1372 65 1604.70183 -312.3627564 -312.2176788 0.002231963802 0.4598337205 0.09577527079 0.02260501476 + 1373 65 1604.70183 -312.3629301 -312.2184497 0.002222775551 0.4646090366 0.06132694502 0.02203608534 + 1374 65 1604.70183 -312.362726 -312.2187629 0.002214817303 0.4759024039 0.1096795721 0.02182101175 + 1375 65 1604.70183 -312.3635528 -312.2191496 0.002221588372 0.4601054657 0.08667491656 0.02283770646 + 1376 65 1604.70183 -312.3634044 -312.2192308 0.002218056423 0.4630115748 0.04768612191 0.02235717884 + 1377 65 1604.70183 -312.3634556 -312.219395 0.002216317397 0.4652659307 0.03276624032 0.02215870314 + 1378 65 1604.70183 -312.363417 -312.2194334 0.002215132712 0.4683871032 0.04507641972 0.02200336349 + 1379 65 1604.70183 -312.3636793 -312.2196116 0.00221642638 0.4670979717 0.03047486901 0.02218357253 + 1380 65 1604.70183 -312.3638725 -312.2197113 0.002217865176 0.46678415 0.03907189658 0.02240614205 + 1381 65 1604.70183 -312.3441859 -312.1896011 0.00237822785 0.5837662134 0.5552583025 0.02523073988 + 1382 65 1604.70183 -312.3641465 -312.2198852 0.002219404982 0.4660891497 0.02976997141 0.02244979126 + 1383 65 1604.70183 -312.364281 -312.2199516 0.002220451986 0.4663977601 0.03952582496 0.02247918113 + 1384 65 1604.70183 -312.3643786 -312.2201631 0.002218699538 0.469485468 0.02648351986 0.02248872808 + 1385 65 1604.70183 -312.3643987 -312.2202301 0.002217979255 0.4723245952 0.03554112535 0.022519955 + 1386 65 1604.70183 -312.3645395 -312.220395 0.002217606969 0.4725800672 0.02638162014 0.02257273332 + 1387 65 1604.70183 -312.3646021 -312.2204531 0.00221767758 0.4736421242 0.03851421937 0.02263564385 + 1388 65 1604.70183 -312.3647089 -312.2205957 0.002217125184 0.4752751112 0.04015446359 0.0227686653 + 1389 65 1604.70183 -312.3649809 -312.2210001 0.002215089591 0.4819712479 0.06125012442 0.02321693121 + 1390 65 1604.70183 -312.365309 -312.2216823 0.002209641889 0.5018516707 0.127738152 0.02426163715 + 1391 65 1604.70183 -312.3648627 -312.2225228 0.002189845233 0.5631458274 0.2753225514 0.02662812302 + 1392 65 1604.70183 -312.349001 -312.1960763 0.002352687533 0.5453695918 0.4721624472 0.02319898794 + 1393 65 1604.70183 -312.3575804 -312.2218095 0.002088783302 0.7393977285 0.5851750769 0.03230235466 + 1394 65 1604.70183 -312.3614178 -312.2224637 0.002137754464 0.6693425208 0.4696368815 0.03016339213 + 1395 65 1604.70183 -312.3556471 -312.205204 0.002314510427 0.484964551 0.2948484111 0.0224906001 + 1396 65 1604.70183 -312.3597868 -312.2097333 0.002308515559 0.4612174098 0.2698684355 0.02471109823 + 1397 65 1604.70183 -312.3611081 -312.2134778 0.002271236564 0.4531544107 0.1535766773 0.02347767272 + 1398 65 1604.70183 -312.3607648 -312.2147912 0.002245747506 0.4750010072 0.1627557782 0.02266643323 + 1399 65 1604.70183 -312.3615355 -312.2161771 0.002236283207 0.4707557985 0.1038810932 0.02256334267 + 1400 65 1604.70183 -312.361527 -312.2162846 0.002234497968 0.4790703656 0.1306384371 0.02255172547 + 1401 65 1604.70183 -312.1304288 -312.0094186 0.001861696922 1.824520377 2.761689725 0.0447577635 + 1402 65 1604.70183 -312.3007011 -312.2917783 0.0001372746496 0.3157038148 0.1088094589 0.01775325862 + 1403 65 1604.70183 -312.3002002 -312.2924141 0.0001197869048 0.3074116866 0.1058273719 0.01787400006 + 1404 65 1604.70183 -312.2994795 -312.293034 9.916086337e-05 0.3038005449 0.06008167285 0.01747255981 + 1405 65 1604.70183 -312.2988717 -312.2931628 8.782945558e-05 0.30644785 0.07186056592 0.0174296426 + 1406 65 1604.70183 -312.298058 -312.2934651 7.066126834e-05 0.3072788785 0.04874214637 0.01707756556 + 1407 65 1604.70183 -312.2976456 -312.2934936 6.387703341e-05 0.3102738074 0.06431543277 0.01702591735 + 1408 65 1604.70183 -312.2969886 -312.2936868 5.079672234e-05 0.3078423034 0.04786194818 0.01736955794 + 1409 65 1604.70183 -312.2967309 -312.2936992 4.664222813e-05 0.3086142282 0.05908802148 0.01747682094 + 1410 65 1604.70183 -312.2959104 -312.2938174 3.219960882e-05 0.3139566761 0.05733188331 0.016467119 + 1411 65 1604.70183 -312.2960615 -312.2938211 3.446785242e-05 0.3124936782 0.04690513771 0.01659561468 + 1412 65 1604.70183 -312.2689973 -312.2285727 0.000621916615 0.6049172608 0.8795445231 0.02359022394 + 1413 65 1604.70183 -312.2958452 -312.2939276 2.950040059e-05 0.3145020945 0.03497701698 0.01682430001 + 1414 65 1604.70183 -312.295775 -312.2939326 2.834386173e-05 0.3157193197 0.04254563899 0.01692328597 + 1415 65 1604.70183 -312.2957702 -312.2940641 2.624805794e-05 0.3158471989 0.04238810739 0.01695889828 + 1416 65 1604.70183 -312.2957891 -312.2943333 2.239789981e-05 0.3195279172 0.08542958409 0.01727573129 + 1417 65 1604.70183 -312.2962551 -312.2947244 2.354960549e-05 0.325996799 0.09482068225 0.01726611349 + 1418 65 1604.70183 -312.2962697 -312.2947245 2.377254132e-05 0.3265874325 0.0989506874 0.01727768296 + 1419 65 1604.70183 -312.2966468 -312.2950057 2.524694839e-05 0.3247739611 0.08581638057 0.01681963491 + 1420 65 1604.70183 -312.2975719 -312.295297 3.499818345e-05 0.3308345269 0.1731068406 0.01630057995 + 1421 65 1604.70183 -312.2978409 -312.29544 3.69371961e-05 0.331976553 0.1768624607 0.0163484175 + 1422 65 1604.70183 -312.2986981 -312.2958892 4.321371546e-05 0.3357430972 0.191888832 0.0165429902 + 1423 65 1604.70183 -312.2771952 -312.2399742 0.0005726308483 0.5551647245 0.8357718198 0.02524971216 + 1424 65 1604.70183 -312.3006023 -312.2968905 5.710488234e-05 0.3453622435 0.2241439295 0.01694939347 + 1425 65 1604.70183 -312.3050624 -312.2992858 8.887045147e-05 0.371711583 0.2940926924 0.01784895275 + 1426 65 1604.70183 -312.3157781 -312.3055753 0.0001569654985 0.4436937627 0.4447822223 0.02042245282 + 1427 65 1604.70183 -312.337829 -312.3229186 0.0002293904272 0.6572263121 0.761608579 0.02867129701 + 1428 65 1604.70183 -312.3434691 -312.3563291 0.0001978465252 1.259960831 1.493029397 0.04723881002 + 1429 65 1604.70183 -312.3432816 -312.3564962 0.0002033013476 1.263101521 1.495738598 0.047225999 + 1430 65 1604.70183 -312.3427113 -312.3569139 0.0002185022082 1.272371884 1.507655233 0.04746748947 + 1431 65 1604.70183 -312.3414639 -312.3577405 0.0002504087202 1.29098644 1.531639184 0.04794749438 + 1432 65 1604.70183 -312.2929609 -312.2666967 0.0004040647705 0.3579076112 0.4903169532 0.0200427783 + 1433 65 1604.70183 -312.2981125 -312.2755264 0.0003474778717 0.3314428839 0.5181548416 0.02191335903 + 1434 65 1604.70183 -312.2985336 -312.2847642 0.0002118371804 0.444419904 0.3854652273 0.01647663244 + 1435 65 1604.70183 -312.2980452 -312.2848573 0.0002028908633 0.4767951563 0.4245026405 0.01637573657 + 1436 65 1604.70183 -312.3005023 -312.2902378 0.0001579145384 0.3334248192 0.1891256354 0.01821055215 + 1437 65 1604.70183 -312.3005452 -312.2902483 0.0001584134697 0.3345218671 0.1787910358 0.01800387967 + 1438 65 1604.70183 -312.6990365 -312.7405613 0.0006388427242 1.239851851 1.937896006 0.0423766372 + 1439 65 1604.70183 -312.7913567 -312.870317 0.00121477395 0.4191998519 0.07278135669 0.01899280622 + 1440 65 1604.70183 -312.7915552 -312.8705004 0.001214542047 0.4216531294 0.08426801205 0.01902198597 + 1441 65 1604.70183 -312.7915084 -312.8709317 0.001221896193 0.4164423112 0.05060552547 0.01891298777 + 1442 65 1604.70183 -312.7912996 -312.8710638 0.001227141077 0.4146712076 0.06525547566 0.01905799612 + 1443 65 1604.70183 -312.7905928 -312.8713727 0.001242767937 0.4149505331 0.04126523561 0.01857495073 + 1444 65 1604.70183 -312.7900481 -312.8714565 0.001252437186 0.4161565831 0.04923255969 0.01842672254 + 1445 65 1604.70183 -312.7894551 -312.8716455 0.001264467269 0.4174676848 0.03252482529 0.01800985737 + 1446 65 1604.70183 -312.789138 -312.8716705 0.001269731277 0.4187090562 0.04455467087 0.01792164104 + 1447 65 1604.70183 -312.788677 -312.8717849 0.001278581863 0.4182640392 0.03204215839 0.0180942584 + 1448 65 1604.70183 -312.7885355 -312.8717902 0.001280842579 0.4186387918 0.03811008445 0.01819860848 + 1449 65 1604.70183 -312.7651385 -312.845919 0.001242776884 0.5785337165 0.5525076996 0.02182966219 + 1450 65 1604.70183 -312.7881232 -312.871858 0.001288227829 0.4182067136 0.03277788196 0.01818487041 + 1451 65 1604.70183 -312.7881091 -312.8718575 0.001288436535 0.418271825 0.03355283043 0.01817918275 + 1452 65 1604.70183 -312.7696748 -312.8501606 0.001238241947 0.5383112075 0.5057147985 0.0222394857 + 1453 65 1604.70183 -312.7780046 -312.8599995 0.001261460197 0.4772691666 0.3010213589 0.01895780395 + 1454 65 1604.70183 -312.7835257 -312.8637044 0.001233519392 0.4544929306 0.2919634715 0.02046729248 + 1455 65 1604.70183 -312.7870644 -312.8673608 0.001235329416 0.4344260518 0.1735004231 0.01896362011 + 1456 65 1604.70183 -312.7880974 -312.8679859 0.001229053421 0.4566073792 0.2172682873 0.01871407809 + 1457 65 1604.70183 -312.7908266 -312.8695929 0.001211789768 0.4204932046 0.1224136373 0.01931054111 + 1458 65 1604.70183 -312.7908 -312.8695934 0.001212206335 0.4206182642 0.1205737127 0.0192918716 + 1459 65 1604.70183 -312.3301257 -312.3206748 0.0001453982119 2.183997845 3.389739231 0.0789370238 + 1460 65 1604.70183 -312.5427384 -312.654817 0.001724285948 0.555583088 0.145299961 0.02851174266 + 1461 65 1604.70183 -312.5435916 -312.6557767 0.001725924293 0.5591594279 0.1638706858 0.02853434398 + 1462 65 1604.70183 -312.5442628 -312.6571103 0.001736115912 0.5588739776 0.09919509428 0.02814252216 + 1463 65 1604.70183 -312.5443231 -312.6575315 0.001741667918 0.5674744399 0.1167795243 0.02810911879 + 1464 65 1604.70183 -312.5450816 -312.6582116 0.001740462614 0.5606523026 0.07141543596 0.02797858317 + 1465 65 1604.70183 -312.545237 -312.6582727 0.001739010649 0.5608592923 0.08591795037 0.02800192541 + 1466 65 1604.70183 -312.5458714 -312.658692 0.00173570116 0.556693609 0.05464787808 0.02798526245 + 1467 65 1604.70183 -312.5460309 -312.6587369 0.001733938853 0.5568084097 0.06975183178 0.02801198664 + 1468 65 1604.70183 -312.5463694 -312.6590101 0.001732933323 0.5597935498 0.05304330046 0.02799034932 + 1469 65 1604.70183 -312.5464281 -312.6590221 0.001732214619 0.5613026494 0.06581872891 0.02798115967 + 1470 65 1604.70183 -312.5040054 -312.6055894 0.001562830741 0.7593692721 0.7900772516 0.03687407045 + 1471 65 1604.70183 -312.5469705 -312.6591795 0.001726293174 0.5603704916 0.05486684366 0.02785052481 + 1472 65 1604.70183 -312.5469761 -312.659179 0.001726198333 0.5603534701 0.05470551136 0.02784888894 + 1473 65 1604.70183 -312.5475643 -312.6593069 0.001719117537 0.5595575925 0.03277021192 0.02788652929 + 1474 65 1604.70183 -312.5476692 -312.6593087 0.001717530415 0.5596217632 0.03619545847 0.02786239893 + 1475 65 1604.70183 -312.548035 -312.65938 0.001712999268 0.5576819199 0.02054233675 0.02802646747 + 1476 65 1604.70183 -312.5482249 -312.6593876 0.001710194535 0.5568213953 0.02544780837 0.02813139482 + 1477 65 1604.70183 -312.5062797 -312.6078171 0.001562113431 0.7494015306 0.7921786049 0.03680302887 + 1478 65 1604.70183 -312.5202835 -312.6304102 0.001694256856 0.6582526398 0.4484425148 0.03163294781 + 1479 65 1604.70183 -312.5251127 -312.6365985 0.001715167392 0.6603897758 0.4575187639 0.03156341192 + 1480 65 1604.70183 -312.5321277 -312.6453488 0.001741862813 0.622339977 0.3062924865 0.02969526613 + 1481 65 1604.70183 -312.5342926 -312.6474673 0.001741148478 0.6697376165 0.4179093656 0.02934549279 + 1482 65 1604.70183 -312.5404798 -312.6525929 0.001724816206 0.5708894757 0.1985261599 0.02869332145 + 1483 65 1604.70183 -312.5412947 -312.652785 0.001715233928 0.5629160932 0.2240826165 0.02879881511 + 1484 65 1604.70183 -312.6765618 -312.7159502 0.000605974389 1.397388507 2.168297738 0.04960087259 + 1485 65 1604.70183 -312.779697 -312.8654033 0.00131855829 0.4549975656 0.08500929041 0.02193088006 + 1486 65 1604.70183 -312.7799126 -312.865742 0.001320453486 0.4553413684 0.09784340803 0.02178779699 + 1487 65 1604.70183 -312.7799285 -312.8663836 0.001330079487 0.4515688791 0.05970326011 0.02185378742 + 1488 65 1604.70183 -312.7797903 -312.8665704 0.0013350791 0.4511438816 0.07126206381 0.022015953 + 1489 65 1604.70183 -312.7793464 -312.8670142 0.001348735708 0.4537690182 0.05108921113 0.02160555866 + 1490 65 1604.70183 -312.7785126 -312.8672384 0.001365011429 0.4609804606 0.09110849495 0.02118198836 + 1491 65 1604.70183 -312.7783599 -312.8674458 0.001370552064 0.458981507 0.07799756682 0.02105341776 + 1492 65 1604.70183 -312.7777122 -312.8677627 0.001385393051 0.4563754214 0.08841182136 0.02070556265 + 1493 65 1604.70183 -312.7778522 -312.8680543 0.001387723245 0.4564888481 0.05695538054 0.02066651751 + 1494 65 1604.70183 -312.7778622 -312.8682015 0.001389835714 0.4616137388 0.07864845119 0.02074927106 + 1495 65 1604.70183 -312.7566533 -312.8425211 0.001321041808 0.6025600472 0.5226966217 0.02386235323 + 1496 65 1604.70183 -312.7783396 -312.8684803 0.001386780089 0.4556953638 0.06082312863 0.02069854078 + 1497 65 1604.70183 -312.7790462 -312.8686936 0.001379190933 0.4478968426 0.08369111397 0.02077572779 + 1498 65 1604.70183 -312.7795018 -312.8690064 0.001376994273 0.4462725046 0.05605501197 0.02044104297 + 1499 65 1604.70183 -312.7798848 -312.869152 0.001373340783 0.4470051933 0.0657281091 0.02016757192 + 1500 65 1604.70183 -312.7801513 -312.8693929 0.001372947583 0.4432584272 0.04290395344 0.02001669751 + 1501 65 1604.70183 -312.7802758 -312.8694605 0.001372072731 0.4416408007 0.05182760441 0.01998626657 + 1502 65 1604.70183 -312.7804071 -312.8696538 0.001373026058 0.4441182912 0.04127732369 0.01986764811 + 1503 65 1604.70183 -312.7804703 -312.8697356 0.001373312327 0.4499850412 0.0780404356 0.0198147305 + 1504 65 1604.70183 -312.7805826 -312.8698108 0.001372741027 0.4485352991 0.07443355489 0.01976776173 + 1505 65 1604.70183 -312.7808922 -312.8700026 0.001370928452 0.4445494583 0.06964737679 0.01976996124 + 1506 65 1604.70183 -312.7603767 -312.8456189 0.00131141847 0.5634132458 0.4828166376 0.02408225204 + 1507 65 1604.70183 -312.7810488 -312.8700916 0.00136988941 0.441106491 0.05064571752 0.01973081569 + 1508 65 1604.70183 -312.78131 -312.8701628 0.001366966531 0.4359220472 0.04654086702 0.01961729651 + 1509 65 1604.70183 -312.7814585 -312.8702158 0.001365496889 0.4367108247 0.03628201067 0.01949824312 + 1510 65 1604.70183 -312.7817626 -312.8702555 0.0013614292 0.4396459243 0.04666243871 0.01925894458 + 1511 65 1604.70183 -312.767376 -312.8545239 0.001340736966 0.5185512984 0.2930063883 0.02198000132 + 1512 65 1604.70183 -312.7719386 -312.8580391 0.001324623596 0.5089466984 0.2946344923 0.0230005219 + 1513 65 1604.70183 -312.7758897 -312.8618364 0.001322257288 0.4623479215 0.1824399 0.02252861573 + 1514 65 1604.70183 -312.7773164 -312.8626371 0.00131262673 0.4678559155 0.2350394036 0.022630625 + 1515 65 1604.70183 -312.7791619 -312.8644913 0.001312759645 0.4604328842 0.1366550997 0.02225699396 + 1516 65 1604.70183 -312.7791294 -312.8644947 0.001313311867 0.4595598419 0.1312536124 0.02224957616 + 1517 65 1604.70183 -312.4362346 -312.333868 0.001574870173 0.7195735474 1.188326454 0.03522891393 + 1518 65 1604.70183 -312.4806168 -312.3972401 0.001282718576 0.3858781745 0.04371284253 0.01960669136 + 1519 65 1604.70183 -312.4810517 -312.3973262 0.001288083691 0.3847613279 0.05404305614 0.01980358626 + 1520 65 1604.70183 -312.4813362 -312.3975356 0.001289240269 0.3849852576 0.04083076281 0.01953136448 + 1521 65 1604.70183 -312.4816223 -312.3976308 0.001292175567 0.3868185001 0.06360311688 0.01928738974 + 1522 65 1604.70183 -312.482008 -312.3977584 0.001296148806 0.3866827659 0.04995381103 0.01924120508 + 1523 65 1604.70183 -312.4828516 -312.3978692 0.001307420989 0.3893406727 0.04464682791 0.01930221814 + 1524 65 1604.70183 -312.4833094 -312.3979567 0.001313117778 0.3886421064 0.02073837783 0.01930200077 + 1525 65 1604.70183 -312.4835472 -312.3979634 0.001316672986 0.3887189472 0.0206079852 0.01937863585 + 1526 65 1604.70183 -312.4838831 -312.39799 0.001321431418 0.3863260457 0.01504015176 0.01941496991 + 1527 65 1604.70183 -312.4842658 -312.3979969 0.001327215205 0.3837638602 0.02235873024 0.01963300805 + 1528 65 1604.70183 -312.4577871 -312.3781124 0.001225764489 0.4769977415 0.4628637028 0.01842130557 + 1529 65 1604.70183 -312.4599404 -312.3827926 0.001186889548 0.4840732416 0.4064338063 0.01837589372 + 1530 65 1604.70183 -312.4661417 -312.3897535 0.001175202483 0.4396950642 0.2636090059 0.01645228827 + 1531 65 1604.70183 -312.4726884 -312.3938568 0.00121279398 0.4203402845 0.2298444864 0.01863059026 + 1532 65 1604.70183 -312.4771182 -312.3961663 0.00124541356 0.396507845 0.09724602398 0.01940263071 + 1533 65 1604.70183 -312.4787171 -312.3963796 0.001266729703 0.3923664921 0.09586946525 0.020065397 + 1534 65 1604.70183 -312.4795697 -312.3968549 0.001272535082 0.3888094156 0.05675509794 0.0195774975 + 1535 65 1604.70183 -312.4799162 -312.3969261 0.001276771864 0.3891614921 0.07047845301 0.01935178131 + 1536 65 1604.70183 -311.7492335 -311.2348682 0.007913312315 0.8268562398 0.9996564599 0.03468202613 + 1537 65 1604.70183 -311.781622 -311.2747215 0.007798469119 0.5623017232 0.02195966038 0.02268638892 + 1538 65 1604.70183 -311.7825977 -311.2746781 0.007814147136 0.5595975276 0.02455441698 0.02300459585 + 1539 65 1604.70183 -311.7834657 -311.2746607 0.007827770341 0.5570587277 0.01258058516 0.0228354203 + 1540 65 1604.70183 -311.7836665 -311.2746492 0.007831034472 0.5564958675 0.01392046238 0.02283693382 + 1541 65 1604.70183 -311.7687099 -311.2651045 0.007747776271 0.638673712 0.3484006169 0.02187960211 + 1542 65 1604.70183 -311.7714367 -311.2674219 0.007754073982 0.616982704 0.2979994374 0.02248468838 + 1543 65 1604.70183 -311.7744774 -311.2710971 0.007744311484 0.5948183462 0.191070337 0.02210922634 + 1544 65 1604.70183 -311.7771985 -311.2731729 0.007754239443 0.5768976823 0.1657195843 0.02427987162 + 1545 65 1604.70183 -311.7783346 -311.2743766 0.007753199865 0.5722702447 0.07826520167 0.02341033109 + 1546 65 1604.70183 -311.778843 -311.2745599 0.007758200683 0.5717641709 0.06924284238 0.02311250787 + 1547 65 1604.70183 -311.7800014 -311.2747141 0.007773651436 0.5672850607 0.03444687336 0.02260794535 + 1548 65 1604.70183 -311.7804808 -311.2747033 0.007781192016 0.5656326855 0.03900213994 0.02257612975 + 1549 65 1604.70183 -312.3082768 -312.1287363 0.002762160322 0.9937571194 1.54194865 0.04271787948 + 1550 65 1604.70183 -312.3637667 -312.2187507 0.002231015909 0.4628345358 0.05918640633 0.02238640539 + 1551 65 1604.70183 -312.3637858 -312.2190409 0.002226844498 0.4646089431 0.0742889861 0.02255158412 + 1552 65 1604.70183 -312.363872 -312.219555 0.002220261086 0.465813825 0.04892267893 0.02232967964 + 1553 65 1604.70183 -312.3637756 -312.2198484 0.002214264748 0.4692499044 0.06180177563 0.02225122632 + 1554 65 1604.70183 -312.3638142 -312.220153 0.002210172508 0.4689833257 0.03887495663 0.02229579968 + 1555 65 1604.70183 -312.3637464 -312.2202354 0.002207861745 0.4699013104 0.05066776441 0.02243774535 + 1556 65 1604.70183 -312.3635848 -312.2204422 0.002202193454 0.4763927034 0.04499900624 0.02258776673 + 1557 65 1604.70183 -312.3636699 -312.2204062 0.002204056649 0.4734080655 0.03359847056 0.02255952741 + 1558 65 1604.70183 -312.3495541 -312.1986598 0.002321450015 0.5637137448 0.477116045 0.02534858106 + 1559 65 1604.70183 -312.3527505 -312.2025184 0.002311263239 0.5426381082 0.4257655759 0.0251759323 + 1560 65 1604.70183 -312.3579655 -312.2095824 0.002282817438 0.4903834391 0.2631201474 0.02315254758 + 1561 65 1604.70183 -312.3605326 -312.212478 0.002277762043 0.497277362 0.2720535465 0.02297177056 + 1562 65 1604.70183 -312.3626327 -312.2159609 0.002256489286 0.4658800704 0.1496272607 0.02241245333 + 1563 65 1604.70183 -312.3627486 -312.2166428 0.002247781032 0.4831652299 0.1829420177 0.02231453636 + 1564 65 1604.70183 -312.3635665 -312.2180967 0.002237996378 0.4627721478 0.08310642569 0.02243038828 + 1565 65 1604.70183 -312.3635418 -312.2181582 0.002236670308 0.4646124883 0.09241389332 0.02252860088 + 1566 65 1604.70183 -312.3942681 -312.236188 0.002432000945 1.094298732 1.961407897 0.05375712392 + 1567 65 1604.70183 -312.4869719 -312.3977724 0.001372300111 0.3706584829 0.06357048513 0.01995325012 + 1568 65 1604.70183 -312.4865767 -312.3979004 0.00136425054 0.3721146701 0.07353398066 0.01982498417 + 1569 65 1604.70183 -312.4859195 -312.3981568 0.001350195238 0.3774018211 0.03222553356 0.01991589141 + 1570 65 1604.70183 -312.4856624 -312.3981508 0.001346332269 0.3797506414 0.03899801706 0.02007698239 + 1571 65 1604.70183 -312.4849374 -312.3981887 0.001334595336 0.3875195633 0.0268252255 0.01952047051 + 1572 65 1604.70183 -312.484974 -312.3981899 0.001335139394 0.387084382 0.02592544977 0.0195296183 + 1573 65 1604.70183 -312.4588466 -312.3596196 0.001526569571 0.5702196798 0.7481307177 0.02605165882 + 1574 65 1604.70183 -312.4683668 -312.3756551 0.001426333531 0.5117985065 0.5543902615 0.02028563559 + 1575 65 1604.70183 -312.4773698 -312.387789 0.001378165965 0.4316779392 0.3104521376 0.01880514048 + 1576 65 1604.70183 -312.4823153 -312.3920315 0.001388980907 0.406017079 0.2443965406 0.02005375729 + 1577 65 1604.70183 -312.4847332 -312.3947988 0.001383606883 0.3852699275 0.1302215855 0.01940168317 + 1578 65 1604.70183 -312.4856349 -312.3954613 0.001387285232 0.3876370163 0.1302137945 0.01947310885 + 1579 65 1604.70183 -312.4864878 -312.3964778 0.0013847695 0.3792657631 0.09065542118 0.01961982311 + 1580 65 1604.70183 -312.4871484 -312.3970449 0.00138620749 0.3736193162 0.1153045014 0.02048246561 + 1581 65 1604.70183 -311.9180566 -311.7370707 0.002784398278 1.179441505 1.617388931 0.0400588388 + 1582 65 1604.70183 -311.9750311 -311.8253939 0.002302111347 0.5495699941 0.07287883312 0.02842653066 + 1583 65 1604.70183 -311.9731197 -311.8255611 0.002270133592 0.554200062 0.09144487456 0.02926279781 + 1584 65 1604.70183 -311.9700779 -311.8260534 0.002215761745 0.5681172691 0.05727231457 0.02871478557 + 1585 65 1604.70183 -311.9686199 -311.8261188 0.002192325011 0.5753215756 0.06211705222 0.02843736146 + 1586 65 1604.70183 -311.9675129 -311.8264523 0.002170163328 0.5732714552 0.04122839703 0.02837850286 + 1587 65 1604.70183 -311.9666742 -311.8265429 0.002155866251 0.5731058413 0.05666638895 0.02832685586 + 1588 65 1604.70183 -311.9654879 -311.8266866 0.002135404393 0.5787372099 0.03534014898 0.02832581007 + 1589 65 1604.70183 -311.965299 -311.8266893 0.002132457329 0.5799347601 0.03917127154 0.02837238114 + 1590 65 1604.70183 -311.9648368 -311.8267943 0.002123731083 0.5790000955 0.02331143541 0.02834912757 + 1591 65 1604.70183 -311.964685 -311.8268049 0.002121231573 0.5790364216 0.02847534254 0.02835989958 + 1592 65 1604.70183 -311.9695702 -311.807836 0.002488218498 0.6282994997 0.4364812907 0.0288348501 + 1593 65 1604.70183 -311.9731145 -311.8096876 0.002514260233 0.5893992446 0.4247065819 0.0300443313 + 1594 65 1604.70183 -311.9774761 -311.8167905 0.002472085536 0.5469810803 0.256668869 0.02896798092 + 1595 65 1604.70183 -311.9796453 -311.819826 0.002458758401 0.531238914 0.2401659989 0.02989740093 + 1596 65 1604.70183 -311.9793634 -311.8225373 0.00241271044 0.5396054491 0.1373546088 0.0290475267 + 1597 65 1604.70183 -311.9779358 -311.8234045 0.00237740451 0.5663080312 0.150141204 0.02826341013 + 1598 65 1604.70183 -311.9770839 -311.8245661 0.002346427873 0.5495692834 0.09489433833 0.02801193898 + 1599 65 1604.70183 -311.9766454 -311.8246518 0.002338362817 0.5494711523 0.1160296015 0.0278747262 + 1600 65 1604.70183 -311.7802918 -311.61284 0.00257618018 0.7636515487 1.389388578 0.04120677492 + 1601 65 1604.70183 -311.8206605 -311.6908775 0.001996661576 0.2680937408 0.107279865 0.01627751131 + 1602 65 1604.70183 -311.8187373 -311.6934138 0.001928053938 0.2933621856 0.1196836435 0.01742674534 + 1603 65 1604.70183 -311.817551 -311.6942056 0.001897621435 0.3099417409 0.1484302015 0.01834165278 + 1604 65 1604.70183 -311.8165486 -311.695683 0.001859471327 0.324343151 0.1457329572 0.01886384969 + 1605 65 1604.70183 -311.8125168 -311.6995205 0.001738404564 0.381503845 0.166436411 0.02045612639 + 1606 65 1604.70183 -311.8123291 -311.7017357 0.001701436466 0.3910796447 0.1463846837 0.0202653457 + 1607 65 1604.70183 -311.8104516 -311.706665 0.00159671753 0.4388808877 0.1841154237 0.02097034068 + 1608 65 1604.70183 -311.811363 -311.7093732 0.001569073065 0.4368520707 0.1517065309 0.02107624388 + 1609 65 1604.70183 -311.8126981 -311.7151929 0.001500079787 0.4496267584 0.1847180673 0.02189218225 + 1610 65 1604.70183 -311.8091008 -311.7153281 0.001442656956 0.5480229085 0.5104476857 0.02892444008 + 1611 65 1604.70183 -311.8100599 -311.6734324 0.002101961702 0.419681362 0.483687256 0.01952505673 + 1612 65 1604.70183 -311.8125282 -311.7168022 0.001472708114 0.4682809169 0.2630679349 0.02310610802 + 1613 65 1604.70183 -311.8130631 -311.71827 0.001458356082 0.4699322659 0.248599392 0.02296512267 + 1614 65 1604.70183 -311.8141706 -311.7218214 0.001420757288 0.4800878711 0.2183110861 0.02340301546 + 1615 65 1604.70183 -311.8142848 -311.7251301 0.001371609461 0.5200900825 0.2417327988 0.0251784488 + 1616 65 1604.70183 -311.8160016 -311.72737 0.001363562494 0.5115203077 0.179752837 0.02517522337 + 1617 65 1604.70183 -311.817988 -311.7297102 0.001358120307 0.5204274668 0.2020669559 0.0261887877 + 1618 65 1604.70183 -311.8202423 -311.7320295 0.00135712035 0.5128855149 0.1403102391 0.02630461186 + 1619 65 1604.70183 -311.8222066 -311.7336903 0.001361788902 0.5168695997 0.146467297 0.02700011784 + 1620 65 1604.70183 -311.8241238 -311.7350658 0.001370122224 0.5060568192 0.09099578139 0.0270451964 + 1621 65 1604.70183 -311.8249029 -311.735314 0.001378289549 0.5038228522 0.1250668592 0.02722287721 + 1622 65 1604.70183 -311.813123 -311.6796296 0.002053743648 0.3901576875 0.3524291236 0.01702911484 + 1623 65 1604.70183 -311.8264098 -311.7364508 0.001383984523 0.4994684758 0.09106363231 0.02727555962 + 1624 65 1604.70183 -311.8273163 -311.7369162 0.001390770616 0.5060086639 0.1245486893 0.02731818802 + 1625 65 1604.70183 -311.8288725 -311.7380594 0.001397125181 0.5119532412 0.09655823044 0.02680125947 + 1626 65 1604.70183 -311.8302467 -311.7384547 0.001412184768 0.526686591 0.1667789581 0.02627220007 + 1627 65 1604.70183 -311.8317422 -311.7391844 0.001423965561 0.5288108677 0.1591503132 0.02633856344 + 1628 65 1604.70183 -311.8360919 -311.7410332 0.001462441313 0.5374937577 0.1684189821 0.02663804084 + 1629 65 1604.70183 -311.8445678 -311.7433445 0.001557282339 0.5620451103 0.284113402 0.02869201075 + 1630 65 1604.70183 -311.8611895 -311.7416526 0.001839029612 0.625273212 0.6078985961 0.03445476037 + 1631 65 1604.70183 -311.8546973 -311.7435502 0.00170995644 0.5986320118 0.4741557584 0.03188375988 + 1632 65 1604.70183 -311.8556264 -311.7438906 0.001719012651 0.600161044 0.4791641612 0.03195850081 + 1633 65 1604.70183 -311.8168136 -311.6843619 0.002037719997 0.3392772319 0.206768869 0.01384999635 + 1634 65 1604.70183 -311.8584188 -311.7449019 0.001746413233 0.604701117 0.4950837039 0.0322560808 + 1635 65 1604.70183 -311.8640325 -311.7467965 0.001803630042 0.6134142896 0.5286605228 0.03304283559 + 1636 65 1604.70183 -311.8748775 -311.7494632 0.001929450919 0.6301111011 0.6063389044 0.03586931949 + 1637 65 1604.70183 -311.8905324 -311.7404734 0.002308600444 0.6714680664 0.8492895568 0.04408444453 + 1638 65 1604.70183 -311.8774528 -311.749702 0.001965395907 0.6344481172 0.6294937719 0.03670238831 + 1639 65 1604.70183 -311.8814046 -311.7543466 0.001954738667 0.6291578726 0.5897539351 0.03593731791 + 1640 65 1604.70183 -311.8910814 -311.7653682 0.001934049969 0.6268717605 0.508858474 0.03371713954 + 1641 65 1604.70183 -311.8985407 -311.7660341 0.002038562786 0.6875094267 0.6384762549 0.03476379696 + 1642 65 1604.70183 -311.8964044 -311.7700033 0.001944633811 0.6424314636 0.5096465215 0.03309099062 + 1643 65 1604.70183 -311.8989792 -311.7761928 0.00188902067 0.6345395995 0.4397650545 0.03205766557 + 1644 65 1604.70183 -311.8191455 -311.6860327 0.00204788918 0.3093536941 0.1920151336 0.01599830068 + 1645 65 1604.70183 -311.9038811 -311.7889904 0.001767549829 0.6352934841 0.3419756759 0.02890005444 + 1646 65 1604.70183 -311.9013006 -311.788549 0.001734639681 0.7378446912 0.7049765192 0.03152075638 + 1647 65 1604.70183 -311.9047167 -311.7931456 0.001716479534 0.6675280528 0.4531293554 0.02775368758 + 1648 65 1604.70183 -311.9090878 -311.8008879 0.001664615036 0.6527794773 0.3454249312 0.02781405129 + 1649 65 1604.70183 -311.9133569 -311.8096147 0.001596033352 0.6640247637 0.2678307655 0.02879226542 + 1650 65 1604.70183 -311.9133044 -311.8097347 0.001593379521 0.6700958724 0.2876800076 0.02895722054 + 1651 65 1604.70183 -311.9197176 -311.8139623 0.001627004448 0.6488549703 0.1975828832 0.02925450988 + 1652 65 1604.70183 -311.9266845 -311.81628 0.001698531231 0.643327126 0.2364727963 0.03005556131 + 1653 65 1604.70183 -311.9342178 -311.8197224 0.001761468219 0.6090277178 0.1780470023 0.02932318911 + 1654 65 1604.70183 -311.9384628 -311.8205408 0.001814184022 0.6121189209 0.2543760847 0.02877264113 + 1655 65 1604.70183 -311.8207229 -311.6877615 0.0020455599 0.2732083272 0.1142191814 0.01488396011 + 1656 65 1604.70183 -311.9441915 -311.8229968 0.001864532692 0.60070368 0.1602485431 0.02845358321 + 1657 65 1604.70183 -311.9509158 -311.82413 0.001950550996 0.605223185 0.1424902397 0.0280584889 + 1658 65 1604.70183 -311.9542982 -311.8251371 0.001987092751 0.5931856385 0.08989768538 0.02801085882 + 1659 65 1604.70183 -311.8215401 -311.6883861 0.002048523347 0.2551235258 0.111609603 0.01525670681 + 1660 65 1604.70183 -311.8215111 -311.6892595 0.002034640451 0.2544248914 0.08685349601 0.01530245028 + 1661 65 1604.70183 -311.8210666 -311.6898947 0.002018029509 0.264018475 0.1223252968 0.01603891044 + 1662 65 1604.70183 -312.4510516 -312.3850669 0.001015149301 1.522265355 2.12467322 0.05755549483 + 1663 65 1604.70183 -312.5939004 -312.5900157 5.976380462e-05 0.7679606447 0.09288650788 0.0352848764 + 1664 65 1604.70183 -312.5944529 -312.5903197 6.358735871e-05 0.7717795815 0.1082413149 0.03551486939 + 1665 65 1604.70183 -312.5963249 -312.5912064 7.874701099e-05 0.7689353364 0.07061411505 0.03552537901 + 1666 65 1604.70183 -312.5980076 -312.5916557 9.772176943e-05 0.769748962 0.09532302583 0.03578366263 + 1667 65 1604.70183 -312.6001851 -312.5924708 0.0001186819718 0.763577756 0.06268508776 0.03551504872 + 1668 65 1604.70183 -312.601531 -312.5928123 0.0001341339244 0.7612928907 0.07237214568 0.03546180126 + 1669 65 1604.70183 -312.6028149 -312.5933086 0.0001462511039 0.7596040638 0.0407745443 0.0355234709 + 1670 65 1604.70183 -312.603302 -312.5934126 0.0001521456716 0.7598997392 0.05425314955 0.03561897284 + 1671 65 1604.70183 -312.604353 -312.5937509 0.0001631099114 0.7582568732 0.03495556667 0.03545174365 + 1672 65 1604.70183 -312.6047681 -312.5938293 0.0001682901366 0.7580297703 0.04355003891 0.03541801555 + 1673 65 1604.70183 -312.5385398 -312.5262227 0.0001894938588 0.9736787374 0.8335388397 0.03998658645 + 1674 65 1604.70183 -312.6055759 -312.5940644 0.0001770999593 0.7613620706 0.03338051978 0.03551080869 + 1675 65 1604.70183 -312.6058732 -312.5941113 0.0001809526389 0.7629261458 0.04454970651 0.03556052259 + 1676 65 1604.70183 -312.6067489 -312.594274 0.000191921201 0.7621712029 0.02917220281 0.03566270432 + 1677 65 1604.70183 -312.6070595 -312.594306 0.0001962067984 0.7623459129 0.03633247821 0.03571588937 + 1678 65 1604.70183 -312.5498612 -312.5413246 0.0001313326187 0.9372070459 0.7588044149 0.03712241372 + 1679 65 1604.70183 -312.5698048 -312.5649386 7.486440338e-05 0.8291170078 0.4596108311 0.03560294506 + 1680 65 1604.70183 -312.5823295 -312.574856 0.0001149778168 0.7844661491 0.45636622 0.03759474437 + 1681 65 1604.70183 -312.5889116 -312.5840378 7.498039044e-05 0.7620519386 0.2546907237 0.0366835935 + 1682 65 1604.70183 -312.5899057 -312.5853166 7.060108625e-05 0.7846375186 0.3093502651 0.03691977727 + 1683 65 1604.70183 -312.5924205 -312.5886299 5.831668979e-05 0.7688682082 0.161112223 0.03532007323 + 1684 65 1604.70183 -312.5924206 -312.5886298 5.83202896e-05 0.7688974004 0.1612943761 0.03532295395 + 1685 65 1604.70183 -312.6739458 -312.7220629 0.0007402629507 1.343192198 2.018991348 0.04527449813 + 1686 65 1604.70183 -312.7816631 -312.8657124 0.00129306555 0.4641675188 0.10066527 0.02146506191 + 1687 65 1604.70183 -312.7824096 -312.8661537 0.001288371058 0.4593230578 0.1160045485 0.02140721242 + 1688 65 1604.70183 -312.7827097 -312.8670765 0.001297951341 0.4517517795 0.07223430571 0.02117155404 + 1689 65 1604.70183 -312.7827062 -312.867388 0.001302795928 0.449515524 0.09349027471 0.02138303966 + 1690 65 1604.70183 -312.782481 -312.8681361 0.001317770758 0.4484735522 0.06209768045 0.02071424159 + 1691 65 1604.70183 -312.7820984 -312.8684286 0.001328157453 0.4503763125 0.08406537966 0.02040153776 + 1692 65 1604.70183 -312.7821998 -312.8690162 0.001335637848 0.4443115411 0.06841735028 0.01988575967 + 1693 65 1604.70183 -312.7821284 -312.8690893 0.001337859188 0.4443389193 0.09535145 0.01972203653 + 1694 65 1604.70183 -312.7823322 -312.8694314 0.001339986902 0.4430941658 0.06817042813 0.01978224298 + 1695 65 1604.70183 -312.7823842 -312.8695849 0.001341548832 0.4457852869 0.08261573572 0.01996550908 + 1696 65 1604.70183 -312.7473949 -312.8362187 0.001366519515 0.6483196753 0.5837512579 0.02394935356 + 1697 65 1604.70183 -312.7827559 -312.8699095 0.00134082469 0.4407412927 0.05698701413 0.01979459368 + 1698 65 1604.70183 -312.7830046 -312.8700714 0.001339490054 0.4376862761 0.06448288233 0.01976308597 + 1699 65 1604.70183 -312.7833527 -312.8703353 0.001338193557 0.434404203 0.04067737912 0.01949855309 + 1700 65 1604.70183 -312.7523629 -312.8407055 0.001359117163 0.6093201484 0.5469053726 0.02446462271 + 1701 65 1604.70183 -312.7622365 -312.8522602 0.001384980202 0.5530309795 0.3270158208 0.02116709364 + 1702 65 1604.70183 -312.7688518 -312.8567924 0.001352932475 0.5388133143 0.3140059434 0.02284913669 + 1703 65 1604.70183 -312.7744321 -312.8612237 0.001335255217 0.4898473658 0.1939039557 0.02183653241 + 1704 65 1604.70183 -312.7769584 -312.8622631 0.00131238102 0.4911278463 0.2438804772 0.0217209834 + 1705 65 1604.70183 -312.7802896 -312.8644083 0.001294134453 0.4777001073 0.1566249126 0.02192511623 + 1706 65 1604.70183 -312.780274 -312.8644088 0.001294382113 0.4775291363 0.1553162351 0.0219119218 # s_vIn.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1707 63 1604.70183 -302.4723576 -301.963864 0.008071327728 0.750320314 1.255303072 0.04115880017 - 1708 63 1604.70183 -302.5717944 -302.0639546 0.008060948739 0.6187173268 0.1439802587 0.02075508803 - 1709 63 1604.70183 -302.5825939 -302.0650808 0.008214492999 0.6244242428 0.1518789276 0.02150452627 - 1710 63 1604.70183 -302.59014 -302.0666063 0.008310058678 0.6199000426 0.06759786497 0.02257462601 - 1711 63 1604.70183 -302.5933588 -302.066815 0.008357838356 0.6199075929 0.07299485635 0.02333131964 - 1712 63 1604.70183 -302.594563 -302.0672434 0.008370152824 0.6302738409 0.03153428306 0.02339950165 - 1713 63 1604.70183 -302.5950667 -302.0673202 0.008376928291 0.6357038057 0.03175548866 0.0235473494 - 1714 63 1604.70183 -302.595721 -302.0673961 0.008386109012 0.6371111918 0.0141777282 0.02371652815 - 1715 63 1604.70183 -302.5957122 -302.067397 0.008385954944 0.637058473 0.01392129466 0.0237104142 - 1716 63 1604.70183 -302.4987961 -302.0161101 0.007661681659 0.474105986 0.5230398817 0.02392663237 - 1717 63 1604.70183 -302.503192 -302.0242245 0.007602659757 0.4439898591 0.3934456449 0.01954678748 - 1718 63 1604.70183 -302.5080122 -302.0319351 0.0075567795 0.4343489293 0.3097762997 0.01835626226 - 1719 63 1604.70183 -302.5166817 -302.041557 0.007541661249 0.4729204537 0.3339746283 0.02228314291 - 1720 63 1604.70183 -302.518487 -302.0422479 0.007559351126 0.496366544 0.3907744969 0.02355275633 - 1721 63 1604.70183 -302.5264636 -302.0489124 0.007580178774 0.517145529 0.3084001845 0.02236624687 - 1722 63 1604.70183 -302.5511037 -302.0592399 0.007807361893 0.6003767424 0.2324725691 0.02006996533 - 1723 63 1604.70183 -302.5569408 -302.0598006 0.007891115195 0.6221755331 0.264032255 0.02043092322 + 1707 63 1604.70183 -302.4723613 -301.963864 0.00807138611 0.7503228209 1.255303072 0.0411580261 + 1708 63 1604.70183 -302.5717986 -302.0639546 0.008061015576 0.6187164138 0.1439802587 0.02075486367 + 1709 63 1604.70183 -302.5825981 -302.0650808 0.008214560288 0.6244236845 0.1518789276 0.02150426704 + 1710 63 1604.70183 -302.5901442 -302.0666063 0.008310125706 0.6198998723 0.06759786497 0.02257459914 + 1711 63 1604.70183 -302.593363 -302.066815 0.008357905249 0.6199076487 0.07299485635 0.02333115775 + 1712 63 1604.70183 -302.5945672 -302.0672434 0.008370219359 0.630274001 0.03153428306 0.02339946701 + 1713 63 1604.70183 -302.5950709 -302.0673202 0.008376994643 0.6357040225 0.03175548866 0.02354731292 + 1714 63 1604.70183 -302.5957252 -302.0673961 0.008386175162 0.637111431 0.0141777282 0.02371649196 + 1715 63 1604.70183 -302.5957163 -302.067397 0.008386021098 0.6370587111 0.01392129466 0.02371037802 + 1716 63 1604.70183 -302.4988 -302.0161101 0.007661744499 0.4741019735 0.5230398817 0.02392615243 + 1717 63 1604.70183 -302.503196 -302.0242245 0.007602723414 0.4439845687 0.3934456449 0.01954618673 + 1718 63 1604.70183 -302.5080162 -302.0319351 0.007556843796 0.4343436784 0.3097762997 0.01835533205 + 1719 63 1604.70183 -302.5166858 -302.041557 0.007541726152 0.4729170245 0.3339746283 0.022282543 + 1720 63 1604.70183 -302.5184911 -302.0422479 0.007559415992 0.4963638653 0.3907744969 0.02355220095 + 1721 63 1604.70183 -302.5264677 -302.0489124 0.007580244183 0.5171429359 0.3084001845 0.0223657876 + 1722 63 1604.70183 -302.5511078 -302.0592399 0.007807428146 0.6003753884 0.2324725691 0.02006992626 + 1723 63 1604.70183 -302.556945 -302.0598006 0.007891181519 0.6221745869 0.264032255 0.02043094953 # s_vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1724 63 1604.70183 -300.8841762 -300.8419004 0.0006710453798 0.6284235827 1.051115235 0.03060576848 - 1725 63 1604.70183 -300.9193898 -300.9042829 0.0002397924092 0.2583933078 0.03525655982 0.01299729551 - 1726 63 1604.70183 -300.9194517 -300.9042834 0.0002407658879 0.2581963641 0.0375543632 0.01296953269 - 1727 63 1604.70183 -300.9197621 -300.9043871 0.0002440478229 0.2567777751 0.02279477012 0.01313096597 - 1728 63 1604.70183 -300.9199744 -300.9044126 0.0002470117305 0.2563509587 0.02889282738 0.01327773675 - 1729 63 1604.70183 -300.9201865 -300.9044777 0.0002493459214 0.2556389439 0.01859520366 0.01338601817 - 1730 63 1604.70183 -300.920273 -300.9044856 0.000250593198 0.2555551137 0.02383622137 0.01346126653 - 1731 63 1604.70183 -300.9057145 -300.8798081 0.0004112128401 0.36390673 0.4768100719 0.01722830946 - 1732 63 1604.70183 -300.9113674 -300.8874447 0.0003797251168 0.2864928863 0.3262189728 0.01565893517 - 1733 63 1604.70183 -300.913965 -300.8921993 0.0003454882923 0.243930072 0.2272705484 0.01406673723 - 1734 63 1604.70183 -300.915996 -300.8951476 0.0003309266263 0.2256921527 0.2720266612 0.01616298459 - 1735 63 1604.70183 -300.9168389 -300.8991251 0.0002811722632 0.2191219537 0.18899597 0.01461918947 - 1736 63 1604.70183 -300.9171511 -300.9020577 0.0002395775483 0.2571516059 0.1812047891 0.01401617794 - 1737 63 1604.70183 -300.9183275 -300.903866 0.0002295487258 0.2581734187 0.07416054433 0.01298516442 - 1738 63 1604.70183 -300.918608 -300.9039829 0.0002321439865 0.2636564226 0.07637585509 0.01316584667 - 1739 63 1604.70183 -300.7617275 -300.7360143 0.0004081453398 1.088700227 1.699764745 0.04991893558 - 1740 63 1604.70183 -300.8774935 -300.9010154 0.0003733643245 0.3607114167 0.09504134909 0.0175512115 - 1741 63 1604.70183 -300.8786107 -300.9012712 0.0003596898428 0.35895338 0.119374214 0.01804311121 - 1742 63 1604.70183 -300.8809702 -300.9024223 0.0003405096361 0.3485521663 0.07390057041 0.01757600284 - 1743 63 1604.70183 -300.8826139 -300.9027788 0.0003200787354 0.3445301737 0.08547472507 0.01763985169 - 1744 63 1604.70183 -300.8843534 -300.9033786 0.0003019866778 0.3406295906 0.06234713001 0.01750979243 - 1745 63 1604.70183 -300.8848416 -300.9034138 0.0002947969667 0.3409306822 0.08066884258 0.01765743441 - 1746 63 1604.70183 -300.8866881 -300.903892 0.0002730781818 0.3352335512 0.06653314188 0.01747203107 - 1747 63 1604.70183 -300.8900519 -300.9042326 0.0002250897366 0.3295322528 0.1065524981 0.01776455244 - 1748 63 1604.70183 -300.8914425 -300.9046115 0.0002090313739 0.3233948655 0.08556001491 0.01755127026 - 1749 63 1604.70183 -300.8951595 -300.9051837 0.0001591133399 0.3092128253 0.0656817627 0.01711817284 - 1750 63 1604.70183 -300.8187428 -300.8329203 0.0002250386172 0.6686502903 0.7696926803 0.02893269853 - 1751 63 1604.70183 -300.9006619 -300.9039288 5.185672745e-05 0.3015432696 0.1959501679 0.01784173528 - 1752 63 1604.70183 -300.8971237 -300.9051255 0.0001270121064 0.303809588 0.0951464456 0.01720386272 - 1753 63 1604.70183 -300.8988926 -300.9054262 0.0001037068447 0.2993990047 0.06599897376 0.0164557093 - 1754 63 1604.70183 -300.9012472 -300.9053614 6.530530038e-05 0.2989043437 0.08283985757 0.01600689532 - 1755 63 1604.70183 -300.9028793 -300.9055698 4.270649414e-05 0.2962078677 0.06327067003 0.01571277994 - 1756 63 1604.70183 -300.9045315 -300.9054704 1.490341623e-05 0.2973136787 0.09085590033 0.01575197133 - 1757 63 1604.70183 -300.9063509 -300.9057429 9.649505339e-06 0.2884697106 0.06941819226 0.01541959587 - 1758 63 1604.70183 -300.9088679 -300.9057308 4.979484655e-05 0.2792901158 0.08288516362 0.01507821061 - 1759 63 1604.70183 -300.9124455 -300.9040208 0.0001337255897 0.2811941166 0.1928511178 0.01489305758 - 1760 63 1604.70183 -300.9109095 -300.9051512 9.140157697e-05 0.2768393762 0.1334998331 0.01491896934 - 1761 63 1604.70183 -300.8321169 -300.8505367 0.0002923770173 0.5785218336 0.6213955083 0.02714631748 - 1762 63 1604.70183 -300.9118402 -300.9051298 0.0001065143525 0.2734345566 0.1256294185 0.01462922205 - 1763 63 1604.70183 -300.9142913 -300.9048357 0.0001500889137 0.2662055405 0.1107049978 0.0140471456 - 1764 63 1604.70183 -300.8440127 -300.8676537 0.0003752540021 0.5188296138 0.4282552364 0.02256069977 - 1765 63 1604.70183 -300.8532979 -300.8785697 0.0004011402898 0.5278871227 0.4623712699 0.0227838742 - 1766 63 1604.70183 -300.863168 -300.8902517 0.0004299000778 0.4598577172 0.2758713346 0.01977563895 - 1767 63 1604.70183 -300.8685231 -300.8946842 0.0004152557315 0.4364253572 0.2591136678 0.01977263307 - 1768 63 1604.70183 -300.8732153 -300.8986431 0.0004036150994 0.3865565469 0.1411599181 0.01802091784 - 1769 63 1604.70183 -300.8747138 -300.8991785 0.0003883282527 0.3761178388 0.1663823221 0.01804171093 - 1770 63 1604.70183 -300.7617275 -300.7360143 0.0004081453398 1.088700227 1.699764745 0.04991893558 - 1771 63 1604.70183 -300.8774935 -300.9010154 0.0003733643245 0.3607114167 0.09504134909 0.0175512115 - 1772 63 1604.70183 -300.8786107 -300.9012712 0.0003596898428 0.35895338 0.119374214 0.01804311121 - 1773 63 1604.70183 -300.8809702 -300.9024223 0.0003405096361 0.3485521663 0.07390057041 0.01757600284 - 1774 63 1604.70183 -300.8826139 -300.9027788 0.0003200787354 0.3445301737 0.08547472507 0.01763985169 - 1775 63 1604.70183 -300.8843534 -300.9033786 0.0003019866778 0.3406295906 0.06234713001 0.01750979243 - 1776 63 1604.70183 -300.8848416 -300.9034138 0.0002947969667 0.3409306822 0.08066884258 0.01765743441 - 1777 63 1604.70183 -300.8866881 -300.903892 0.0002730781818 0.3352335512 0.06653314188 0.01747203107 - 1778 63 1604.70183 -300.8900519 -300.9042326 0.0002250897366 0.3295322528 0.1065524981 0.01776455244 - 1779 63 1604.70183 -300.8914425 -300.9046115 0.0002090313739 0.3233948655 0.08556001491 0.01755127026 - 1780 63 1604.70183 -300.8951595 -300.9051837 0.0001591133399 0.3092128253 0.0656817627 0.01711817284 - 1781 63 1604.70183 -300.8187428 -300.8329203 0.0002250386172 0.6686502903 0.7696926803 0.02893269853 - 1782 63 1604.70183 -300.9006619 -300.9039288 5.185672745e-05 0.3015432696 0.1959501679 0.01784173528 - 1783 63 1604.70183 -300.8971237 -300.9051255 0.0001270121064 0.303809588 0.0951464456 0.01720386272 - 1784 63 1604.70183 -300.8988926 -300.9054262 0.0001037068447 0.2993990047 0.06599897376 0.0164557093 - 1785 63 1604.70183 -300.9012472 -300.9053614 6.530530038e-05 0.2989043437 0.08283985757 0.01600689532 - 1786 63 1604.70183 -300.9028793 -300.9055698 4.270649414e-05 0.2962078677 0.06327067003 0.01571277994 - 1787 63 1604.70183 -300.9045315 -300.9054704 1.490341623e-05 0.2973136787 0.09085590033 0.01575197133 - 1788 63 1604.70183 -300.9063509 -300.9057429 9.649505339e-06 0.2884697106 0.06941819226 0.01541959587 - 1789 63 1604.70183 -300.9088679 -300.9057308 4.979484655e-05 0.2792901158 0.08288516362 0.01507821061 - 1790 63 1604.70183 -300.9124455 -300.9040208 0.0001337255897 0.2811941166 0.1928511178 0.01489305758 - 1791 63 1604.70183 -300.9109095 -300.9051512 9.140157697e-05 0.2768393762 0.1334998331 0.01491896934 - 1792 63 1604.70183 -300.8321169 -300.8505367 0.0002923770173 0.5785218336 0.6213955083 0.02714631748 - 1793 63 1604.70183 -300.9118402 -300.9051298 0.0001065143525 0.2734345566 0.1256294185 0.01462922205 - 1794 63 1604.70183 -300.9142913 -300.9048357 0.0001500889137 0.2662055405 0.1107049978 0.0140471456 - 1795 63 1604.70183 -300.8440127 -300.8676537 0.0003752540021 0.5188296138 0.4282552364 0.02256069977 - 1796 63 1604.70183 -300.8532979 -300.8785697 0.0004011402898 0.5278871227 0.4623712699 0.0227838742 - 1797 63 1604.70183 -300.863168 -300.8902517 0.0004299000778 0.4598577172 0.2758713346 0.01977563895 - 1798 63 1604.70183 -300.8685231 -300.8946842 0.0004152557315 0.4364253572 0.2591136678 0.01977263307 - 1799 63 1604.70183 -300.8732153 -300.8986431 0.0004036150994 0.3865565469 0.1411599181 0.01802091784 - 1800 63 1604.70183 -300.8747138 -300.8991785 0.0003883282527 0.3761178388 0.1663823221 0.01804171093 + 1724 63 1604.70183 -300.8841803 -300.8419004 0.0006711100353 0.6284308222 1.051115235 0.03060541665 + 1725 63 1604.70183 -300.919395 -300.9042829 0.0002398756467 0.2584053828 0.03525655982 0.01299814918 + 1726 63 1604.70183 -300.919457 -300.9042834 0.0002408492179 0.2582084264 0.0375543632 0.01297038629 + 1727 63 1604.70183 -300.9197674 -300.9043871 0.0002441315514 0.2567899241 0.02279477012 0.01313182525 + 1728 63 1604.70183 -300.9199797 -300.9044126 0.0002470957789 0.2563631424 0.02889282738 0.01327873862 + 1729 63 1604.70183 -300.9201918 -300.9044777 0.0002494303526 0.2556511224 0.01859520366 0.01338702613 + 1730 63 1604.70183 -300.9202783 -300.9044856 0.000250677807 0.2555672795 0.02383622137 0.01346213722 + 1731 63 1604.70183 -300.9057188 -300.8798081 0.0004112816685 0.3639121046 0.4768100719 0.01722846904 + 1732 63 1604.70183 -300.9113719 -300.8874447 0.0003797956265 0.2864976135 0.3262189728 0.01565917116 + 1733 63 1604.70183 -300.9139695 -300.8921993 0.0003455593334 0.2439364264 0.2272705484 0.01406696992 + 1734 63 1604.70183 -300.9160005 -300.8951476 0.0003309989191 0.2257008668 0.2720266612 0.01616324974 + 1735 63 1604.70183 -300.9168436 -300.8991251 0.0002812465133 0.2191318649 0.18899597 0.01461972498 + 1736 63 1604.70183 -300.9171561 -300.9020577 0.0002396568126 0.2571616872 0.1812047891 0.01401691193 + 1737 63 1604.70183 -300.9183327 -300.903866 0.0002296301987 0.2581850822 0.07416054433 0.01298592399 + 1738 63 1604.70183 -300.9186132 -300.9039829 0.0002322262162 0.2636685075 0.07637585509 0.01316668971 + 1739 63 1604.70183 -300.761731 -300.7360143 0.0004082013901 1.088711264 1.699764745 0.04991863474 + 1740 63 1604.70183 -300.8774963 -300.9010154 0.0003733197156 0.3607214994 0.09504134909 0.01755173421 + 1741 63 1604.70183 -300.8786136 -300.9012712 0.0003596452757 0.3589639067 0.119374214 0.01804353093 + 1742 63 1604.70183 -300.880973 -300.9024223 0.0003404644159 0.3485633579 0.07390057041 0.01757646984 + 1743 63 1604.70183 -300.8826168 -300.9027788 0.000320032806 0.3445418235 0.08547472507 0.01764048595 + 1744 63 1604.70183 -300.8843564 -300.9033786 0.0003019393787 0.340641137 0.06234713001 0.01751041824 + 1745 63 1604.70183 -300.8848447 -300.9034138 0.0002947492049 0.3409421669 0.08066884258 0.01765797968 + 1746 63 1604.70183 -300.8866912 -300.903892 0.0002730290476 0.3352449255 0.06653314188 0.01747264198 + 1747 63 1604.70183 -300.8900552 -300.9042326 0.0002250376891 0.3295433142 0.1065524981 0.01776518759 + 1748 63 1604.70183 -300.8914458 -300.9046115 0.0002089783543 0.323406022 0.08556001491 0.0175519089 + 1749 63 1604.70183 -300.895163 -300.9051837 0.0001590574148 0.309224247 0.0656817627 0.01711876094 + 1750 63 1604.70183 -300.8187471 -300.8329203 0.0002249710683 0.66864894 0.7696926803 0.02893295017 + 1751 63 1604.70183 -300.9006657 -300.9039288 5.179512331e-05 0.3015549559 0.1959501679 0.01784227538 + 1752 63 1604.70183 -300.8971273 -300.9051255 0.0001269544058 0.3038211379 0.0951464456 0.01720447875 + 1753 63 1604.70183 -300.8988964 -300.9054262 0.0001036472504 0.2994103378 0.06599897376 0.01645634222 + 1754 63 1604.70183 -300.9012511 -300.9053614 6.524274878e-05 0.2989152142 0.08283985757 0.01600751186 + 1755 63 1604.70183 -300.9028834 -300.9055698 4.264202282e-05 0.2962186456 0.06327067003 0.01571353764 + 1756 63 1604.70183 -300.9045357 -300.9054704 1.483672216e-05 0.2973243048 0.09085590033 0.01575272449 + 1757 63 1604.70183 -300.9063552 -300.9057429 9.71799273e-06 0.2884807401 0.06941819226 0.01542035128 + 1758 63 1604.70183 -300.9088724 -300.9057308 4.986613893e-05 0.2793016715 0.08288516362 0.01507898621 + 1759 63 1604.70183 -300.9124503 -300.9040208 0.0001338020263 0.2812060245 0.1928511178 0.01489387029 + 1760 63 1604.70183 -300.9109141 -300.9051512 9.147555261e-05 0.2768512385 0.1334998331 0.01491976915 + 1761 63 1604.70183 -300.8321213 -300.8505367 0.0002923070174 0.5785146021 0.6213955083 0.02714672019 + 1762 63 1604.70183 -300.9118449 -300.9051298 0.0001065894855 0.2734464626 0.1256294185 0.01463001989 + 1763 63 1604.70183 -300.9142963 -300.9048357 0.0001501672728 0.2662175163 0.1107049978 0.01404799852 + 1764 63 1604.70183 -300.8440167 -300.8676537 0.0003751906939 0.5188260296 0.4282552364 0.02256107812 + 1765 63 1604.70183 -300.8533013 -300.8785697 0.0004010870151 0.5278911297 0.4623712699 0.02278426515 + 1766 63 1604.70183 -300.8631711 -300.8902517 0.0004298512535 0.4598639491 0.2758713346 0.019775999 + 1767 63 1604.70183 -300.868526 -300.8946842 0.0004152100696 0.4364336409 0.2591136678 0.01977322923 + 1768 63 1604.70183 -300.8732182 -300.8986431 0.0004035700916 0.3865654608 0.1411599181 0.01802163002 + 1769 63 1604.70183 -300.8747167 -300.8991785 0.0003882834203 0.3761269693 0.1663823221 0.0180423025 + 1770 63 1604.70183 -300.761731 -300.7360143 0.0004082013901 1.088711264 1.699764745 0.04991863474 + 1771 63 1604.70183 -300.8774963 -300.9010154 0.0003733197156 0.3607214994 0.09504134909 0.01755173421 + 1772 63 1604.70183 -300.8786136 -300.9012712 0.0003596452757 0.3589639067 0.119374214 0.01804353093 + 1773 63 1604.70183 -300.880973 -300.9024223 0.0003404644159 0.3485633579 0.07390057041 0.01757646984 + 1774 63 1604.70183 -300.8826168 -300.9027788 0.000320032806 0.3445418235 0.08547472507 0.01764048595 + 1775 63 1604.70183 -300.8843564 -300.9033786 0.0003019393787 0.340641137 0.06234713001 0.01751041824 + 1776 63 1604.70183 -300.8848447 -300.9034138 0.0002947492049 0.3409421669 0.08066884258 0.01765797968 + 1777 63 1604.70183 -300.8866912 -300.903892 0.0002730290476 0.3352449255 0.06653314188 0.01747264198 + 1778 63 1604.70183 -300.8900552 -300.9042326 0.0002250376891 0.3295433142 0.1065524981 0.01776518759 + 1779 63 1604.70183 -300.8914458 -300.9046115 0.0002089783543 0.323406022 0.08556001491 0.0175519089 + 1780 63 1604.70183 -300.895163 -300.9051837 0.0001590574148 0.309224247 0.0656817627 0.01711876094 + 1781 63 1604.70183 -300.8187471 -300.8329203 0.0002249710683 0.66864894 0.7696926803 0.02893295017 + 1782 63 1604.70183 -300.9006657 -300.9039288 5.179512331e-05 0.3015549559 0.1959501679 0.01784227538 + 1783 63 1604.70183 -300.8971273 -300.9051255 0.0001269544058 0.3038211379 0.0951464456 0.01720447875 + 1784 63 1604.70183 -300.8988964 -300.9054262 0.0001036472504 0.2994103378 0.06599897376 0.01645634222 + 1785 63 1604.70183 -300.9012511 -300.9053614 6.524274878e-05 0.2989152142 0.08283985757 0.01600751186 + 1786 63 1604.70183 -300.9028834 -300.9055698 4.264202282e-05 0.2962186456 0.06327067003 0.01571353764 + 1787 63 1604.70183 -300.9045357 -300.9054704 1.483672216e-05 0.2973243048 0.09085590033 0.01575272449 + 1788 63 1604.70183 -300.9063552 -300.9057429 9.71799273e-06 0.2884807401 0.06941819226 0.01542035128 + 1789 63 1604.70183 -300.9088724 -300.9057308 4.986613893e-05 0.2793016715 0.08288516362 0.01507898621 + 1790 63 1604.70183 -300.9124503 -300.9040208 0.0001338020263 0.2812060245 0.1928511178 0.01489387029 + 1791 63 1604.70183 -300.9109141 -300.9051512 9.147555261e-05 0.2768512385 0.1334998331 0.01491976915 + 1792 63 1604.70183 -300.8321213 -300.8505367 0.0002923070174 0.5785146021 0.6213955083 0.02714672019 + 1793 63 1604.70183 -300.9118449 -300.9051298 0.0001065894855 0.2734464626 0.1256294185 0.01463001989 + 1794 63 1604.70183 -300.9142963 -300.9048357 0.0001501672728 0.2662175163 0.1107049978 0.01404799852 + 1795 63 1604.70183 -300.8440167 -300.8676537 0.0003751906939 0.5188260296 0.4282552364 0.02256107812 + 1796 63 1604.70183 -300.8533013 -300.8785697 0.0004010870151 0.5278911297 0.4623712699 0.02278426515 + 1797 63 1604.70183 -300.8631711 -300.8902517 0.0004298512535 0.4598639491 0.2758713346 0.019775999 + 1798 63 1604.70183 -300.868526 -300.8946842 0.0004152100696 0.4364336409 0.2591136678 0.01977322923 + 1799 63 1604.70183 -300.8732182 -300.8986431 0.0004035700916 0.3865654608 0.1411599181 0.01802163002 + 1800 63 1604.70183 -300.8747167 -300.8991785 0.0003882834203 0.3761269693 0.1663823221 0.0180423025 # s_vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1801 62 1604.70183 -294.967269 -294.8464567 0.001948585542 1.218594517 1.936865193 0.07018029793 - 1802 62 1604.70183 -295.0806436 -295.0536882 0.0004347645129 0.4790963373 0.08041896133 0.02586782233 - 1803 62 1604.70183 -295.0802926 -295.0537321 0.0004283959526 0.4769041746 0.07305595364 0.0258122895 - 1804 62 1604.70183 -295.0822803 -295.0540018 0.0004561052536 0.4827606062 0.04177577511 0.02617160781 - 1805 62 1604.70183 -295.0831152 -295.0539914 0.000469739054 0.4862781165 0.04851777377 0.02636293026 - 1806 62 1604.70183 -295.0847253 -295.0539856 0.0004958013462 0.4859136314 0.02910152903 0.02721655326 - 1807 62 1604.70183 -295.0851906 -295.053941 0.0005040246194 0.4862233145 0.03746575669 0.02747318556 - 1808 62 1604.70183 -295.086573 -295.053892 0.000527113189 0.4912871924 0.0277012169 0.02755718343 - 1809 62 1604.70183 -295.0874571 -295.0538036 0.0005427990155 0.4947365012 0.03202675709 0.02757966265 - 1810 62 1604.70183 -295.088283 -295.0537477 0.0005570205494 0.4985004953 0.02262651179 0.02774139402 - 1811 62 1604.70183 -295.0881959 -295.0537638 0.0005553555804 0.4980341751 0.01969124237 0.02772475653 - 1812 62 1604.70183 -295.029949 -294.970757 0.0009547111204 0.7396593226 0.805841392 0.04335307548 - 1813 62 1604.70183 -295.0386647 -294.9904052 0.0007783788295 0.6635536744 0.5736876726 0.03643231585 - 1814 62 1604.70183 -295.0444806 -295.005392 0.0006304616882 0.5736119942 0.4288010958 0.03344168028 - 1815 62 1604.70183 -295.0497502 -295.0199643 0.0004804185195 0.4468914738 0.4788589248 0.03319479855 - 1816 62 1604.70183 -295.051136 -295.0334233 0.0002856900303 0.4129207423 0.3523211178 0.02798731759 - 1817 62 1604.70183 -295.0579837 -295.0457463 0.0001973759741 0.4728624277 0.364632667 0.02226013541 - 1818 62 1604.70183 -295.0715446 -295.0529039 0.0003006558012 0.4519891411 0.1424499642 0.02461646586 - 1819 62 1604.70183 -295.0754716 -295.0528367 0.0003650790921 0.4598050135 0.1613427988 0.02601902778 - 1820 62 1604.70183 -295.6437398 -295.7667974 0.001984800094 1.10195924 1.241933429 0.07065151044 - 1821 62 1604.70183 -295.6584303 -295.8428527 0.002974554285 0.9059331848 0.06042308731 0.05397685964 - 1822 62 1604.70183 -295.6569524 -295.8430049 0.003000846568 0.9094526182 0.06690064222 0.05432289368 - 1823 62 1604.70183 -295.6564402 -295.8432599 0.003013219838 0.9086009059 0.03776811079 0.0541820023 - 1824 62 1604.70183 -295.6563652 -295.8432638 0.00301449326 0.9086703241 0.04101536582 0.054160884 - 1825 62 1604.70183 -295.6562995 -295.8433898 0.003017586444 0.9083231051 0.02632908316 0.05437986763 - 1826 62 1604.70183 -295.6561762 -295.8434206 0.003020072199 0.9084150115 0.03543869754 0.05456229908 - 1827 62 1604.70183 -295.6557949 -295.8435125 0.00302770382 0.9083325981 0.02411023484 0.05431542842 - 1828 62 1604.70183 -295.6555932 -295.8435306 0.003031248379 0.9083652396 0.03077112026 0.05419382015 - 1829 62 1604.70183 -295.6551991 -295.8436004 0.003038730433 0.9077359835 0.01562662785 0.05419804785 - 1830 62 1604.70183 -295.6550667 -295.8436057 0.003040951876 0.9075963678 0.01708384052 0.05421298074 - 1831 62 1604.70183 -295.664811 -295.8167845 0.002451186226 0.9539576067 0.4894330363 0.05676022294 - 1832 62 1604.70183 -295.6653241 -295.8230259 0.002543576532 0.961967493 0.3758007258 0.05332260146 - 1833 62 1604.70183 -295.6695876 -295.8292232 0.002574766946 0.9252537287 0.2702858705 0.05397176603 - 1834 62 1604.70183 -295.6742874 -295.83394 0.002575040718 0.8769868905 0.3148796555 0.05736984617 - 1835 62 1604.70183 -295.6707987 -295.8386637 0.002707500361 0.8783058634 0.1730625895 0.05600168592 - 1836 62 1604.70183 -295.6665405 -295.8399442 0.002796833804 0.8904312834 0.1749793019 0.05515443315 - 1837 62 1604.70183 -295.6633025 -295.8416248 0.002876164849 0.8956085028 0.1010047833 0.05420892945 - 1838 62 1604.70183 -295.6604951 -295.8420227 0.002927864638 0.9024768604 0.1152879517 0.05365638628 - 1839 62 1604.70183 -295.0461536 -294.8382597 0.003353127228 1.37600388 2.058118771 0.0722426867 - 1840 62 1604.70183 -295.1913869 -295.0875434 0.001674894759 0.5384228473 0.1272566374 0.02884678466 - 1841 62 1604.70183 -295.1933445 -295.0877404 0.001703291783 0.5410308342 0.1535920653 0.02886179522 - 1842 62 1604.70183 -295.1981934 -295.0897485 0.001749111136 0.5321531785 0.0919085924 0.02901535344 - 1843 62 1604.70183 -295.2007849 -295.0902028 0.001783582116 0.532304256 0.1148826245 0.02919725649 - 1844 62 1604.70183 -295.2038812 -295.0912372 0.001816838525 0.5270761059 0.07476920569 0.03063718524 - 1845 62 1604.70183 -295.2039131 -295.091241 0.001817292116 0.527025963 0.07566021039 0.03064604276 - 1846 62 1604.70183 -295.204813 -295.0919271 0.001820740937 0.5297851229 0.05720549079 0.03055329227 - 1847 62 1604.70183 -295.2056484 -295.0923212 0.001827857396 0.5355032484 0.08758261141 0.03054308123 - 1848 62 1604.70183 -295.2059688 -295.0928299 0.001824821084 0.5401128075 0.05949483075 0.03048975772 - 1849 62 1604.70183 -295.206207 -295.0932507 0.001821876287 0.5493670609 0.05423584132 0.03047803281 - 1850 62 1604.70183 -295.1209654 -294.981282 0.002252958946 0.8898122487 0.9234967041 0.04631784606 - 1851 62 1604.70183 -295.206517 -295.0935197 0.001822537848 0.5460892841 0.03621646964 0.03069408221 - 1852 62 1604.70183 -295.2068227 -295.0937106 0.001824389222 0.542734279 0.04645181891 0.03110991335 - 1853 62 1604.70183 -295.2068014 -295.0938805 0.001821305057 0.5422880565 0.03076074258 0.03089016668 - 1854 62 1604.70183 -295.2067649 -295.093914 0.001820176712 0.542349488 0.03399974318 0.0308065035 - 1855 62 1604.70183 -295.2065119 -295.0939969 0.001814759313 0.543187373 0.02214248645 0.03079271648 - 1856 62 1604.70183 -295.2062121 -295.0940078 0.001809746082 0.5444369555 0.03072664822 0.03075254079 - 1857 62 1604.70183 -295.2059957 -295.0940237 0.001805998915 0.5439567859 0.01965117363 0.03070015397 - 1858 62 1604.70183 -295.2058711 -295.0940064 0.001804268216 0.5438487704 0.02250610148 0.03064174839 - 1859 62 1604.70183 -295.1332539 -295.0077715 0.002023908989 0.8068517379 0.6723254144 0.04044205226 - 1860 62 1604.70183 -295.1436372 -295.0284846 0.001857301099 0.726806571 0.4990357282 0.03730447148 - 1861 62 1604.70183 -295.1525193 -295.0474413 0.001694807195 0.6685669915 0.5617965412 0.03668230527 - 1862 62 1604.70183 -295.160941 -295.0650615 0.00154644408 0.6192132424 0.3763318358 0.03169576028 - 1863 62 1604.70183 -295.1686478 -295.0746943 0.001515379458 0.6225193398 0.4005004763 0.02822363663 - 1864 62 1604.70183 -295.1809338 -295.083709 0.001568141897 0.5558481764 0.1971474907 0.02853811156 - 1865 62 1604.70183 -295.1849795 -295.0842832 0.001624134492 0.5478577009 0.2301211223 0.02973089184 + 1801 62 1604.70183 -294.9672599 -294.8464567 0.001948438254 1.218592891 1.936865193 0.07017898882 + 1802 62 1604.70183 -295.0806403 -295.0536882 0.0004347107556 0.4790988623 0.08041896133 0.02586848956 + 1803 62 1604.70183 -295.0802893 -295.0537321 0.0004283418966 0.4769065652 0.07305595364 0.02581295717 + 1804 62 1604.70183 -295.082277 -295.0540018 0.0004560523149 0.4827633663 0.04177577511 0.0261722975 + 1805 62 1604.70183 -295.0831119 -295.0539914 0.0004696866105 0.4862810393 0.04851777377 0.0263634702 + 1806 62 1604.70183 -295.084722 -295.0539856 0.0004957492172 0.4859169347 0.02910152903 0.02721708228 + 1807 62 1604.70183 -295.0851873 -295.053941 0.0005039725832 0.4862267386 0.03746575669 0.02747371134 + 1808 62 1604.70183 -295.0865698 -295.053892 0.0005270617212 0.491291173 0.0277012169 0.02755786861 + 1809 62 1604.70183 -295.087454 -295.0538036 0.0005427479138 0.4947408414 0.03202675709 0.02758035141 + 1810 62 1604.70183 -295.0882799 -295.0537477 0.0005569707518 0.4985048115 0.02262651179 0.02774193499 + 1811 62 1604.70183 -295.0881928 -295.0537638 0.0005553056396 0.4980384905 0.01969124237 0.02772529649 + 1812 62 1604.70183 -295.0299407 -294.970757 0.0009545770193 0.7396456888 0.805841392 0.04335219622 + 1813 62 1604.70183 -295.0386565 -294.9904052 0.0007782470124 0.6635399904 0.5736876726 0.03643190175 + 1814 62 1604.70183 -295.0444726 -295.005392 0.0006303314528 0.5735987201 0.4288010958 0.03344109746 + 1815 62 1604.70183 -295.0497423 -295.0199643 0.0004802911362 0.4468853577 0.4788589248 0.03319399744 + 1816 62 1604.70183 -295.0511289 -295.0334233 0.0002855751486 0.412914223 0.3523211178 0.02798643806 + 1817 62 1604.70183 -295.0579787 -295.0457463 0.0001972962478 0.4728593576 0.364632667 0.02225997414 + 1818 62 1604.70183 -295.0715407 -295.0529039 0.0003005931017 0.4519887681 0.1424499642 0.02461639629 + 1819 62 1604.70183 -295.075468 -295.0528367 0.0003650211985 0.4598058593 0.1613427988 0.02601893431 + 1820 62 1604.70183 -295.6437402 -295.7667974 0.001984794478 1.101951383 1.241933429 0.07065064344 + 1821 62 1604.70183 -295.6584317 -295.8428527 0.002974532108 0.9059245159 0.06042308731 0.05397637275 + 1822 62 1604.70183 -295.6569539 -295.8430049 0.003000823493 0.9094440307 0.06690064222 0.05432239756 + 1823 62 1604.70183 -295.6564417 -295.8432599 0.003013196244 0.9085919464 0.03776811079 0.0541815139 + 1824 62 1604.70183 -295.6563667 -295.8432638 0.003014469616 0.9086613285 0.04101536582 0.0541603965 + 1825 62 1604.70183 -295.6563009 -295.8433898 0.003017563205 0.9083144105 0.02632908316 0.05437937781 + 1826 62 1604.70183 -295.6561776 -295.8434206 0.003020049312 0.9084065836 0.03543869754 0.05456180745 + 1827 62 1604.70183 -295.6557963 -295.8435125 0.003027680833 0.9083240905 0.02411023484 0.05431494177 + 1828 62 1604.70183 -295.6555947 -295.8435306 0.00303122537 0.9083567026 0.03077112026 0.05419333611 + 1829 62 1604.70183 -295.6552005 -295.8436004 0.003038707443 0.9077274908 0.01562662785 0.05419756291 + 1830 62 1604.70183 -295.6550681 -295.8436057 0.003040928899 0.9075878917 0.01708384052 0.05421249554 + 1831 62 1604.70183 -295.6648112 -295.8167845 0.002451182587 0.9539499354 0.4894330363 0.05675946661 + 1832 62 1604.70183 -295.6653242 -295.8230259 0.002543575659 0.9619624781 0.3758007258 0.05332120959 + 1833 62 1604.70183 -295.669588 -295.8292232 0.002574759832 0.9252453911 0.2702858705 0.0539704111 + 1834 62 1604.70183 -295.6742885 -295.83394 0.002575022934 0.8769729734 0.3148796555 0.05736904735 + 1835 62 1604.70183 -295.6707998 -295.8386637 0.002707482523 0.8782946659 0.1730625895 0.0560009008 + 1836 62 1604.70183 -295.6665416 -295.8399442 0.002796816345 0.8904229731 0.1749793019 0.05515358217 + 1837 62 1604.70183 -295.6633037 -295.8416248 0.002876145486 0.8955998748 0.1010047833 0.05420821043 + 1838 62 1604.70183 -295.6604964 -295.8420227 0.00292784398 0.9024681482 0.1152879517 0.05365567368 + 1839 62 1604.70183 -295.0461481 -294.8382597 0.003353038484 1.376007463 2.058118771 0.07224160463 + 1840 62 1604.70183 -295.1913814 -295.0875434 0.001674805691 0.5384196148 0.1272566374 0.02884710964 + 1841 62 1604.70183 -295.1933389 -295.0877404 0.001703201426 0.5410283372 0.1535920653 0.02886210343 + 1842 62 1604.70183 -295.1981877 -295.0897485 0.00174901827 0.5321510958 0.0919085924 0.02901561245 + 1843 62 1604.70183 -295.200779 -295.0902028 0.001783487411 0.5323027483 0.1148826245 0.0291975135 + 1844 62 1604.70183 -295.2038752 -295.0912372 0.001816742655 0.5270744721 0.07476920569 0.03063740088 + 1845 62 1604.70183 -295.2039072 -295.091241 0.001817196234 0.5270243274 0.07566021039 0.03064624634 + 1846 62 1604.70183 -295.204807 -295.0919271 0.001820643746 0.5297843394 0.05720549079 0.03055348833 + 1847 62 1604.70183 -295.2056422 -295.0923212 0.001827758618 0.5355035428 0.08758261141 0.03054338637 + 1848 62 1604.70183 -295.2059626 -295.0928299 0.001824721919 0.5401130703 0.05949483075 0.03049009024 + 1849 62 1604.70183 -295.2062009 -295.0932507 0.001821776549 0.5493673198 0.05423584132 0.03047836645 + 1850 62 1604.70183 -295.1209612 -294.981282 0.002252891456 0.8897996853 0.9234967041 0.04631741112 + 1851 62 1604.70183 -295.2065108 -295.0935197 0.001822437283 0.54608975 0.03621646964 0.03069436061 + 1852 62 1604.70183 -295.2068164 -295.0937106 0.001824287496 0.5427350597 0.04645181891 0.03111035478 + 1853 62 1604.70183 -295.206795 -295.0938805 0.001821201387 0.542289608 0.03076074258 0.03089061049 + 1854 62 1604.70183 -295.2067584 -295.093914 0.001820072237 0.5423513532 0.03399974318 0.03080694168 + 1855 62 1604.70183 -295.2065054 -295.0939969 0.001814654016 0.5431894835 0.02214248645 0.03079316353 + 1856 62 1604.70183 -295.2062055 -295.0940078 0.001809639985 0.5444393002 0.03072664822 0.03075298998 + 1857 62 1604.70183 -295.205989 -295.0940237 0.001805892068 0.5439592622 0.01965117363 0.03070060288 + 1858 62 1604.70183 -295.2058644 -295.0940064 0.001804160999 0.5438513129 0.02250610148 0.03064219726 + 1859 62 1604.70183 -295.13325 -295.0077715 0.002023846035 0.8068358492 0.6723254144 0.04044178823 + 1860 62 1604.70183 -295.1436331 -295.0284846 0.001857234389 0.7267919929 0.4990357282 0.03730438599 + 1861 62 1604.70183 -295.1525145 -295.0474413 0.001694729171 0.6685615954 0.5617965412 0.03668174015 + 1862 62 1604.70183 -295.1609362 -295.0650615 0.001546366017 0.6192067901 0.3763318358 0.03169583822 + 1863 62 1604.70183 -295.1686429 -295.0746943 0.00151529915 0.6225145556 0.4005004763 0.02822416942 + 1864 62 1604.70183 -295.1809286 -295.083709 0.001568057798 0.5558429155 0.1971474907 0.02853862703 + 1865 62 1604.70183 -295.1849742 -295.0842832 0.001624048373 0.5478533467 0.2301211223 0.02973137408 # vP.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1866 215 5415.868678 -1036.385721 -1036.518623 0.0006181454739 0.2431213524 0.1455333724 0.005585449743 - 1867 215 5415.868678 -1036.384954 -1036.524675 0.0006498644203 0.2141131974 0.04865629092 0.005298888018 - 1868 215 5415.868678 -1036.385739 -1036.519724 0.0006231862619 0.2350127249 0.1182395714 0.00558022234 - 1869 215 5415.868678 -1036.385501 -1036.521456 0.0006323449343 0.2251498173 0.1204748543 0.005807889219 - 1870 215 5415.868678 -1036.385252 -1036.521815 0.0006351761546 0.2258866846 0.1537923189 0.006003328822 - 1871 215 5415.868678 -1036.385021 -1036.522616 0.0006399752265 0.225564357 0.1181713349 0.00572996921 - 1872 215 5415.868678 -1036.384208 -1036.523741 0.0006489888967 0.2372052189 0.09590202083 0.005383629599 - 1873 215 5415.868678 -1036.384316 -1036.524159 0.0006504338837 0.2337800314 0.06651800554 0.005128097078 - 1874 215 5415.868678 -1036.384349 -1036.524443 0.0006516003837 0.2332401009 0.06506700127 0.00494223366 - 1875 215 5415.868678 -1036.3847 -1036.524643 0.0006508968539 0.2225426581 0.03789590619 0.005057773923 + 1866 215 5415.868678 -1036.385715 -1036.518623 0.0006181733332 0.2431233829 0.1455333724 0.005585521055 + 1867 215 5415.868678 -1036.384949 -1036.524675 0.0006498895246 0.2141173893 0.04865629092 0.00529898731 + 1868 215 5415.868678 -1036.385733 -1036.519724 0.0006232139374 0.235014552 0.1182395714 0.00558028699 + 1869 215 5415.868678 -1036.385495 -1036.521456 0.0006323721406 0.2251511787 0.1204748543 0.005807924957 + 1870 215 5415.868678 -1036.385246 -1036.521815 0.0006352031266 0.225887845 0.1537923189 0.006003361061 + 1871 215 5415.868678 -1036.385015 -1036.522616 0.0006400020199 0.2255660556 0.1181713349 0.005730052687 + 1872 215 5415.868678 -1036.384202 -1036.523741 0.0006490150934 0.2372088591 0.09590202083 0.005383730036 + 1873 215 5415.868678 -1036.38431 -1036.524159 0.0006504598813 0.2337842778 0.06651800554 0.005128186479 + 1874 215 5415.868678 -1036.384343 -1036.524443 0.0006516260193 0.2332451848 0.06506700127 0.004942329637 + 1875 215 5415.868678 -1036.384694 -1036.524643 0.0006509222256 0.2225473259 0.03789590619 0.005057838722 # vv.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1876 214 5415.868678 -1030.597359 -1030.827092 0.001073518254 0.6568175171 0.3690492999 0.01630672492 - 1877 214 5415.868678 -1030.594649 -1030.831236 0.001105546444 0.6357718995 0.206246824 0.01610450328 - 1878 214 5415.868678 -1030.590741 -1030.832172 0.001128184383 0.6329547095 0.1753841469 0.01617135952 - 1879 214 5415.868678 -1030.586624 -1030.833731 0.001154706519 0.6228470048 0.1305811393 0.01575729283 - 1880 214 5415.868678 -1030.5743 -1030.835231 0.001219300603 0.6058601727 0.1712622619 0.01462310304 - 1881 214 5415.868678 -1030.577138 -1030.835309 0.001206406606 0.6078505168 0.1384739781 0.01490859397 - 1882 214 5415.868678 -1030.57304 -1030.836422 0.001230754402 0.5944787883 0.08661607918 0.01427945197 - 1883 214 5415.868678 -1031.088369 -1031.461821 0.001745104162 1.034423891 0.2826455022 0.02606354909 - 1884 214 5415.868678 -1031.091074 -1031.465067 0.001747630392 0.999907242 0.2065295166 0.02710930528 - 1885 214 5415.868678 -1031.09438 -1031.4678 0.001744953637 0.9485396147 0.2160317144 0.02943955409 - 1886 214 5415.868678 -1031.088647 -1031.470432 0.001784042903 0.9757802746 0.1228543654 0.02787469069 - 1887 214 5415.868678 -1031.081787 -1031.471654 0.001821808118 1.009795661 0.1258656337 0.02641011556 - 1888 214 5415.868678 -1031.080595 -1031.472689 0.001832216613 0.9991597099 0.07554789307 0.02736561953 - 1889 214 5415.868678 -1031.078947 -1031.473011 0.001841420411 0.9907377343 0.110225689 0.0284576654 - 1890 214 5415.868678 -1031.075049 -1031.4736 0.001862388367 1.000964753 0.07186162854 0.02803219963 - 1891 214 5415.868678 -1030.690705 -1030.838186 0.0006891613824 0.7780721378 0.4067819182 0.0168982804 - 1892 214 5415.868678 -1030.69026 -1030.843044 0.0007139420335 0.7445862609 0.2451309087 0.01688676811 - 1893 214 5415.868678 -1030.6877 -1030.844175 0.0007311904853 0.7279823462 0.2296418926 0.01780383939 - 1894 214 5415.868678 -1030.684575 -1030.846722 0.0007576954633 0.7177751475 0.1735900426 0.01718472416 + 1876 214 5415.868678 -1030.597339 -1030.827092 0.00107361233 0.6568010127 0.3690492999 0.0163065602 + 1877 214 5415.868678 -1030.594629 -1030.831236 0.0011056399 0.6357552261 0.206246824 0.01610434446 + 1878 214 5415.868678 -1030.590721 -1030.832172 0.001128277401 0.6329388724 0.1753841469 0.01617119335 + 1879 214 5415.868678 -1030.586604 -1030.833731 0.001154798659 0.622831011 0.1305811393 0.01575711862 + 1880 214 5415.868678 -1030.574281 -1030.835231 0.001219390099 0.6058441093 0.1712622619 0.01462296559 + 1881 214 5415.868678 -1030.577119 -1030.835309 0.001206496713 0.6078344155 0.1384739781 0.0149084475 + 1882 214 5415.868678 -1030.573021 -1030.836422 0.001230843439 0.5944631515 0.08661607918 0.01427931238 + 1883 214 5415.868678 -1031.088359 -1031.461821 0.001745151303 1.034421614 0.2826455022 0.02606357092 + 1884 214 5415.868678 -1031.091064 -1031.465067 0.001747677127 0.9999048413 0.2065295166 0.02710925733 + 1885 214 5415.868678 -1031.094371 -1031.4678 0.00174499978 0.9485372815 0.2160317144 0.02943944547 + 1886 214 5415.868678 -1031.088638 -1031.470432 0.001784087942 0.9757776537 0.1228543654 0.02787463064 + 1887 214 5415.868678 -1031.081777 -1031.471654 0.001821852033 1.009792825 0.1258656337 0.026410081 + 1888 214 5415.868678 -1031.080586 -1031.472689 0.001832259675 0.9991562544 0.07554789307 0.02736556898 + 1889 214 5415.868678 -1031.078938 -1031.473011 0.00184146258 0.9907336313 0.110225689 0.02845759869 + 1890 214 5415.868678 -1031.07504 -1031.4736 0.001862430081 1.000961382 0.07186162854 0.02803213684 + 1891 214 5415.868678 -1030.690689 -1030.838186 0.0006892363267 0.7780571869 0.4067819182 0.01689825621 + 1892 214 5415.868678 -1030.690244 -1030.843044 0.0007140167877 0.7445713294 0.2451309087 0.01688677179 + 1893 214 5415.868678 -1030.687684 -1030.844175 0.0007312652947 0.7279686394 0.2296418926 0.01780386462 + 1894 214 5415.868678 -1030.684559 -1030.846722 0.00075777015 0.7177620911 0.1735900426 0.01718475276 diff --git a/examples/PACKAGES/pod/InP/InP_training_errors.pod b/examples/PACKAGES/pod/InP/InP_training_errors.pod index c07fbc06c9..475faf24e0 100644 --- a/examples/PACKAGES/pod/InP/InP_training_errors.pod +++ b/examples/PACKAGES/pod/InP/InP_training_errors.pod @@ -3,8 +3,8 @@ File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 -EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 -Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463 +Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865 Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 @@ -17,11 +17,11 @@ s_aa.xyz 18 1152 0.001198 0.001200 0.037169 s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 -s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819 s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 -------------------------------------------------------------------------------------------- -All files 1894 118214 0.001288 0.001855 0.018109 0.032648 +All files 1894 118214 0.001288 0.001855 0.018109 0.032649 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/InP/README.md b/examples/PACKAGES/pod/InP/README.md index f23050df3f..9555fa2123 100644 --- a/examples/PACKAGES/pod/InP/README.md +++ b/examples/PACKAGES/pod/InP/README.md @@ -6,11 +6,11 @@ Please download the training data from [the repo](https://github.com/cesmix-mit/ Fit POD with - lmp -in InP_fit.pod + lmp -in in.fitpod This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with - lmp -in InP_mdrun.pod + lmp -in in.pod diff --git a/examples/PACKAGES/pod/InP/InP_fit.pod b/examples/PACKAGES/pod/InP/in.fitpod similarity index 100% rename from examples/PACKAGES/pod/InP/InP_fit.pod rename to examples/PACKAGES/pod/InP/in.fitpod diff --git a/examples/PACKAGES/pod/InP/InP_mdrun.pod b/examples/PACKAGES/pod/InP/in.pod similarity index 88% rename from examples/PACKAGES/pod/InP/InP_mdrun.pod rename to examples/PACKAGES/pod/InP/in.pod index 8cfd6642b6..81a0998971 100644 --- a/examples/PACKAGES/pod/InP/InP_mdrun.pod +++ b/examples/PACKAGES/pod/InP/in.pod @@ -25,7 +25,7 @@ mass 2 30.98 # POD potential pair_style pod -pair_coeff * * InP_param.pod InP_coefficients.pod InP_projection_matrix.pod InP_centroids.pod In P +pair_coeff * * InP_param.pod InP_coefficients.pod In P # Setup output diff --git a/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 new file mode 100644 index 0000000000..c5bd10bac8 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.1 @@ -0,0 +1,163 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod InP_param.pod InP_data.pod +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: InP +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +-------------------------------------------------------- + data file | number of configurations | number of atoms +-------------------------------------------------------- + Bulk.xyz | 1 | 8 + EOS.xyz | 268 | 2080 + Shear.xyz | 346 | 2768 + Strain.xyz | 163 | 1304 + aIn.xyz | 54 | 11664 + aP.xyz | 21 | 4536 + aa.xyz | 20 | 4320 + iIn.xyz | 41 | 8897 + iP.xyz | 100 | 21700 + s_aIn.xyz | 121 | 7744 + s_aP.xyz | 72 | 4608 + s_aa.xyz | 18 | 1152 + s_iIn.xyz | 144 | 9360 + s_iP.xyz | 337 | 21905 + s_vIn.xyz | 17 | 1071 + s_vP.xyz | 77 | 4851 + s_vv.xyz | 65 | 4030 + vP.xyz | 10 | 2150 + vv.xyz | 19 | 4066 +-------------------------------------------------------- +number of files: 19 +number of configurations in all files: 1894 +number of atoms in all files: 118214 +minimum number of atoms: 4 +maximum number of atoms: 217 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 217 +maximum number of atoms in extended domain: 5859 +maximum number of neighbors in extended domain: 1271403 +size of double memory: 5555904 +size of descriptor matrix: 304 x 304 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 +Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.001288 0.001855 0.018109 0.032648 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:27 diff --git a/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 new file mode 100644 index 0000000000..928591cbcf --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.fitpod.g++.4 @@ -0,0 +1,163 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod InP_param.pod InP_data.pod +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: InP +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +-------------------------------------------------------- + data file | number of configurations | number of atoms +-------------------------------------------------------- + Bulk.xyz | 1 | 8 + EOS.xyz | 268 | 2080 + Shear.xyz | 346 | 2768 + Strain.xyz | 163 | 1304 + aIn.xyz | 54 | 11664 + aP.xyz | 21 | 4536 + aa.xyz | 20 | 4320 + iIn.xyz | 41 | 8897 + iP.xyz | 100 | 21700 + s_aIn.xyz | 121 | 7744 + s_aP.xyz | 72 | 4608 + s_aa.xyz | 18 | 1152 + s_iIn.xyz | 144 | 9360 + s_iP.xyz | 337 | 21905 + s_vIn.xyz | 17 | 1071 + s_vP.xyz | 77 | 4851 + s_vv.xyz | 65 | 4030 + vP.xyz | 10 | 2150 + vv.xyz | 19 | 4066 +-------------------------------------------------------- +number of files: 19 +number of configurations in all files: 1894 +number of atoms in all files: 118214 +minimum number of atoms: 4 +maximum number of atoms: 217 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 217 +maximum number of atoms in extended domain: 5859 +maximum number of neighbors in extended domain: 1271403 +size of double memory: 5555904 +size of descriptor matrix: 304 x 304 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +Configuration: # 401 +Configuration: # 501 +Configuration: # 601 +Configuration: # 701 +Configuration: # 801 +Configuration: # 901 +Configuration: # 1001 +Configuration: # 1101 +Configuration: # 1201 +Configuration: # 1301 +Configuration: # 1401 +Configuration: # 1501 +Configuration: # 1601 +Configuration: # 1701 +Configuration: # 1801 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +-------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +-------------------------------------------------------------------------------------------- +Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 +EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463 +Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865 +Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 +aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 +aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 +aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 +iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 +iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 +s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 +s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 +s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 +s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 +s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 +s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 +s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819 +s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 +vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 +vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 +-------------------------------------------------------------------------------------------- +All files 1894 118214 0.001288 0.001855 0.018109 0.032649 +-------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 new file mode 100644 index 0000000000..99ee0b90b0 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.1 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.83 5.83 5.83 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (23.32 23.32 23.32) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + using lattice units in orthogonal box = (0 0 0) to (23.32 23.32 23.32) + create_atoms CPU = 0.001 seconds + +mass 1 114.76 +mass 2 30.98 + +# POD potential +pair_style pod +pair_coeff * * InP_param.pod InP_coefficients.pod In P +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 304 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.244 | 3.244 | 3.244 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.8392777 0 -4.8005754 1561.0654 + 10 291.27079 -4.8381515 0 -4.8005753 1709.509 + 20 266.69372 -4.8349805 0 -4.8005749 2126.86 + 30 230.86163 -4.8303573 0 -4.8005744 2735.6894 + 40 190.64668 -4.8251686 0 -4.8005738 3416.9247 + 50 153.9516 -4.8204341 0 -4.8005732 4022.2533 + 60 127.93805 -4.8170778 0 -4.8005728 4405.9763 + 70 117.12501 -4.8156828 0 -4.8005727 4475.6131 + 80 122.09497 -4.8163242 0 -4.800573 4231.7934 + 90 139.42686 -4.8185607 0 -4.8005735 3766.8505 + 100 162.84813 -4.8215828 0 -4.8005741 3221.8605 +Loop time of 2.18542 on 1 procs for 100 steps with 512 atoms + +Performance: 1.977 ns/day, 12.141 hours/ns, 45.758 timesteps/s, 23.428 katom-step/s +97.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1829 | 2.1829 | 2.1829 | 0.0 | 99.88 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00080748 | 0.00080748 | 0.00080748 | 0.0 | 0.04 +Output | 0.00033584 | 0.00033584 | 0.00033584 | 0.0 | 0.02 +Modify | 0.00071224 | 0.00071224 | 0.00071224 | 0.0 | 0.03 +Other | | 0.000686 | | | 0.03 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1451 ave 1451 max 1451 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 17408 ave 17408 max 17408 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17408 +Ave neighs/atom = 34 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 new file mode 100644 index 0000000000..67f8575cf5 --- /dev/null +++ b/examples/PACKAGES/pod/InP/log.22May24.pod.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.83 5.83 5.83 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (23.32 23.32 23.32) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + using lattice units in orthogonal box = (0 0 0) to (23.32 23.32 23.32) + create_atoms CPU = 0.001 seconds + +mass 1 114.76 +mass 2 30.98 + +# POD potential +pair_style pod +pair_coeff * * InP_param.pod InP_coefficients.pod In P +**************** Begin of POD Potentials **************** +species: In P +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 0.8 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 2 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 12 +number of local descriptors per element for three-body potential: 75 +number of local descriptors per element for four-body potential: 64 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 152 +number of global descriptors: 304 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 304 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.215 | 3.215 | 3.215 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.8392777 0 -4.8005754 1561.0654 + 10 291.27079 -4.8381515 0 -4.8005753 1709.509 + 20 266.69372 -4.8349805 0 -4.8005749 2126.86 + 30 230.86163 -4.8303573 0 -4.8005744 2735.6894 + 40 190.64668 -4.8251686 0 -4.8005738 3416.9247 + 50 153.9516 -4.8204341 0 -4.8005732 4022.2533 + 60 127.93805 -4.8170778 0 -4.8005728 4405.9763 + 70 117.12501 -4.8156828 0 -4.8005727 4475.6131 + 80 122.09497 -4.8163242 0 -4.800573 4231.7934 + 90 139.42686 -4.8185607 0 -4.8005735 3766.8505 + 100 162.84813 -4.8215828 0 -4.8005741 3221.8605 +Loop time of 0.818141 on 4 procs for 100 steps with 512 atoms + +Performance: 5.280 ns/day, 4.545 hours/ns, 122.228 timesteps/s, 62.581 katom-step/s +94.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.70717 | 0.7255 | 0.75748 | 2.2 | 88.68 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.05765 | 0.088203 | 0.10797 | 6.3 | 10.78 +Output | 0.00030107 | 0.00039215 | 0.00055987 | 0.0 | 0.05 +Modify | 0.00051915 | 0.00059064 | 0.00069306 | 0.0 | 0.07 +Other | | 0.003452 | | | 0.42 + +Nlocal: 128 ave 128 max 128 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 783 ave 783 max 783 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4352 ave 4352 max 4352 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17408 +Ave neighs/atom = 34 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/README.md b/examples/PACKAGES/pod/Ta/README.md index a5653cc80a..031698550c 100644 --- a/examples/PACKAGES/pod/Ta/README.md +++ b/examples/PACKAGES/pod/Ta/README.md @@ -5,11 +5,11 @@ of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/Fi Fit POD with - lmp -in Ta_fit.pod + lmp -in in.fitpod This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with - lmp -in Ta_mdrun.pod + lmp -in in.pod diff --git a/examples/PACKAGES/pod/Ta/Ta_centroids.pod b/examples/PACKAGES/pod/Ta/Ta_centroids.pod deleted file mode 100644 index ac74ec5bb8..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_centroids.pod +++ /dev/null @@ -1,5 +0,0 @@ -centroids: 4 -709.809117183618014 --87.224242759325506 -290.052334466774596 --48.651919394376264 diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod index 936925d6b7..b8c5518ab9 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -1,63 +1,63 @@ -POD_coefficients: 62 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 +model_coefficients: 62 0 0 +-3.495092 +-59.702301 +30.663465 +10.791500 +0.840322 +0.730233 +0.910588 +-67.197190 +-179.980716 +524.692031 +670.830056 +-259.034640 +3.823282 +52.396979 +-63.764340 +-120.409556 +39.425007 +1.642041 +-10.592947 +0.363512 +16.231934 +-2.165453 +0.014335 +0.691299 +1.208040 +-1.186298 +-0.656703 0.011029 -0.044294 -0.042611 -0.025912 +0.025913 -0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 +-5.168418 +428.615879 +-16.436190 +126.897483 +-410.022376 +-953.258765 +-18.282630 +1.006650 +-22.930080 +-0.913472 +-4.986589 +29.072094 +31.347224 +0.721552 +0.249755 +-1.438459 +-0.632951 +0.148047 +2.642466 +-0.405122 +0.104219 +0.107115 +-0.020907 +-0.498791 +0.247485 0.093056 --0.271642 -0.355028 -1.479538 +-0.271639 +0.355044 +1.479539 -0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 936925d6b7..b8c5518ab9 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,63 +1,63 @@ -POD_coefficients: 62 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 +model_coefficients: 62 0 0 +-3.495092 +-59.702301 +30.663465 +10.791500 +0.840322 +0.730233 +0.910588 +-67.197190 +-179.980716 +524.692031 +670.830056 +-259.034640 +3.823282 +52.396979 +-63.764340 +-120.409556 +39.425007 +1.642041 +-10.592947 +0.363512 +16.231934 +-2.165453 +0.014335 +0.691299 +1.208040 +-1.186298 +-0.656703 0.011029 -0.044294 -0.042611 -0.025912 +0.025913 -0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 +-5.168418 +428.615879 +-16.436190 +126.897483 +-410.022376 +-953.258765 +-18.282630 +1.006650 +-22.930080 +-0.913472 +-4.986589 +29.072094 +31.347224 +0.721552 +0.249755 +-1.438459 +-0.632951 +0.148047 +2.642466 +-0.405122 +0.104219 +0.107115 +-0.020907 +-0.498791 +0.247485 0.093056 --0.271642 -0.355028 -1.479538 +-0.271639 +0.355044 +1.479539 -0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod b/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod deleted file mode 100644 index 7b4b03f8ec..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_projection_matrix.pod +++ /dev/null @@ -1,123 +0,0 @@ -projection_matrix: 122 - 0.001542180493544 --0.000208856257237 -0.004696325552750 --0.000799660184854 --0.008000933039354 -0.001989066009842 -0.010419332874197 --0.004225089382829 --0.007707874791396 -0.002363181997412 -0.000252747866160 -0.001096501878869 -0.002521274077638 -0.001255396173484 -0.000003198549918 --0.000001703803015 -0.000842660980413 -0.000418209680165 -0.000003061593770 --0.000001369337964 -0.000513414778155 -0.000251234560810 -0.022147135061506 -0.008240622324666 -0.000028539708383 --0.000015268759157 -0.007398308113533 -0.002742126611657 -0.000026507655563 --0.000012826875616 -0.004500875045773 -0.001633854036062 -0.057992487693725 -0.004399845607684 -0.000087830232758 --0.000047234108179 -0.019371949049613 -0.001446775035292 -0.000080198873386 --0.000042979676692 -0.011803130149159 -0.000782571344815 -0.088729781220177 --0.033994314705254 -0.000137177658945 --0.000074274009518 -0.029695365361865 --0.011332825206724 -0.000122060283043 --0.000052535526824 -0.018045534605097 --0.006782004476568 -0.055582489447206 -0.003772200119617 -0.000646578781880 --0.000349051715974 -0.019370224642909 -0.000987429380699 -0.000694664152378 --0.000356051148475 -0.013204007612778 -0.000033323607623 -0.006287016338539 -0.008111146381732 -0.000002906927243 --0.000001544021580 -0.002099132506148 -0.002704732877153 -0.000000855105209 --0.000000451274047 -0.000003248293518 --0.000000929359692 -0.000000915975684 --0.000000484424474 -0.000702049548752 -0.000902292714257 -0.147508875358135 -0.163338726563794 -0.000079212466319 --0.000042330325042 -0.049232381316120 -0.054445792877955 -0.000022808960908 --0.000012120255771 -0.000081934712487 --0.000032032552482 -0.000024654547920 --0.000013125789535 -0.016452677208933 -0.018148728886563 --0.497044625586336 --0.272420381812816 --0.000429694480500 -0.000231265224342 --0.165915482385230 --0.090716849839959 --0.000122170385668 -0.000065489737996 --0.000412160028824 -0.000219466272503 --0.000132569576157 -0.000071150412013 --0.055459064271160 --0.030179801055923 -0.759425661897290 --0.272348251690369 -0.000902102714429 --0.000491276831878 -0.254142401970119 --0.090716899722035 -0.000236933162140 --0.000128609542277 -0.000862208110144 --0.000338899866819 -0.000269952453949 --0.000146573630517 -0.085350180561593 --0.030206193610594 -0.022754383713675 -0.041585035581713 -0.176911302470102 -0.311330589561799 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index b0a8243b11..9894e2b2e6 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -754.239768 -754.220443 0.0003019536715 7.114871757 8.398670477 0.1695557832 - 2 64 1191.016129 -753.7481488 -753.865255 0.001829784368 8.386710671 9.134430545 0.1759889315 - 3 64 1191.016129 -754.1045865 -754.0221 0.001288852097 7.745893493 9.017261102 0.1535051337 - 4 64 1191.016129 -754.3352492 -754.279613 0.0008693163237 7.141398358 8.381725092 0.1470272165 - 5 64 1191.016129 -753.7390488 -753.777209 0.0005962536982 8.559864212 9.478314477 0.1599737353 - 6 64 1191.016129 -754.1350606 -754.048643 0.001350275659 7.125973492 8.465317938 0.1492137965 - 7 64 1191.016129 -754.3192932 -754.317603 2.640994023e-05 7.146736476 8.127690491 0.1293428957 - 8 64 1191.016129 -754.0300838 -753.969161 0.0009519190691 8.306786503 9.425464952 0.144726961 - 9 64 1191.016129 -754.1789472 -754.141988 0.0005774880456 7.589147667 8.821346913 0.1562251608 + 1 64 1191.016129 -754.2397656 -754.220443 0.0003019162109 7.114876401 8.398670477 0.1695551671 + 2 64 1191.016129 -753.748147 -753.865255 0.001829812752 8.386711581 9.134430545 0.1759882337 + 3 64 1191.016129 -754.1045834 -754.0221 0.001288803613 7.745899298 9.017261102 0.153504591 + 4 64 1191.016129 -754.3352478 -754.279613 0.0008692941345 7.141398255 8.381725092 0.1470268434 + 5 64 1191.016129 -753.7390466 -753.777209 0.0005962881977 8.559866206 9.478314477 0.1599730259 + 6 64 1191.016129 -754.1350584 -754.048643 0.001350241245 7.125978347 8.465317938 0.1492132373 + 7 64 1191.016129 -754.3192913 -754.317603 2.637930836e-05 7.146739834 8.127690491 0.129342387 + 8 64 1191.016129 -754.0300816 -753.969161 0.000951884558 8.306788612 9.425464952 0.1447265722 + 9 64 1191.016129 -754.1789439 -754.141988 0.0005774365826 7.589153887 8.821346913 0.1562245793 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -630.9511271 -631.019667 0.001269257072 16.45090046 16.625876 0.2011388903 - 11 54 988.0479474 -631.6415899 -631.719595 0.00144453882 15.52807832 15.58666626 0.2008905704 - 12 54 988.0479474 -631.1690717 -631.386255 0.004021913114 16.05429981 15.92378883 0.1885050869 - 13 54 988.0479474 -632.5637097 -632.575826 0.0002243754829 14.58341036 14.55977162 0.1840867908 - 14 54 988.0479474 -630.128723 -630.450212 0.005953500291 17.4135469 16.96340726 0.2004262579 - 15 54 988.0479474 -631.5496733 -631.669379 0.002216771672 15.93055416 16.05757315 0.1985387875 - 16 54 988.0479474 -632.2011582 -632.431277 0.004261460157 15.15844179 14.69810718 0.193025243 - 17 54 988.0479474 -630.8938576 -630.960068 0.001226119006 16.03733229 15.99073148 0.1838781855 - 18 54 988.0479474 -623.635469 -623.378198 0.004764277831 24.0443294 24.67640432 0.2554135698 + 10 54 988.0479474 -630.9511261 -631.019667 0.001269276034 16.45090713 16.625876 0.2011388281 + 11 54 988.0479474 -631.641588 -631.719595 0.001444574941 15.52808613 15.58666626 0.2008906391 + 12 54 988.0479474 -631.1690748 -631.386255 0.004021855057 16.0542988 15.92378883 0.1885049544 + 13 54 988.0479474 -632.5637117 -632.575826 0.0002243395026 14.58340738 14.55977162 0.1840868116 + 14 54 988.0479474 -630.1287203 -630.450212 0.0059535492 17.41355771 16.96340726 0.2004264556 + 15 54 988.0479474 -631.5496743 -631.669379 0.00221675308 15.93054994 16.05757315 0.1985385249 + 16 54 988.0479474 -632.2011601 -632.431277 0.004261423789 15.15844111 14.69810718 0.1930251239 + 17 54 988.0479474 -630.8938569 -630.960068 0.001226132075 16.03733469 15.99073148 0.1838780138 + 18 54 988.0479474 -623.6354728 -623.378198 0.004764347947 24.04431721 24.67640432 0.2554142506 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -555.9736438 -555.899463 0.001545434108 5.381668461 6.084617063 0.07848426343 - 20 48 889.0559462 -555.9807201 -555.922478 0.001213376388 5.492407199 6.297071211 0.09272626513 - 21 48 889.0559462 -555.8362146 -555.800269 0.0007488667685 5.538971182 6.021098636 0.08165961852 - 22 48 889.0559462 -556.221859 -556.196151 0.0005355828547 4.650599881 5.127955094 0.06983880934 - 23 48 889.0559462 -555.5903634 -555.488929 0.002113216964 6.316246126 7.050223459 0.09863942093 - 24 48 889.0559462 -556.054531 -556.027926 0.0005542705749 5.144372144 5.611881174 0.07532849334 - 25 48 889.0559462 -556.042969 -555.968399 0.001553542708 5.256474014 5.979217189 0.09018814209 - 26 48 889.0559462 -556.0476229 -556.047132 1.02264757e-05 5.022262418 5.544452585 0.08281260893 - 27 48 889.0559462 -555.7888733 -555.747848 0.0008546946787 5.875149824 6.47892568 0.09188021396 + 19 48 889.0559462 -555.9736421 -555.899463 0.001545398294 5.381675728 6.084617063 0.07848404605 + 20 48 889.0559462 -555.9807188 -555.922478 0.001213349709 5.492413853 6.297071211 0.09272601944 + 21 48 889.0559462 -555.836213 -555.800269 0.0007488324191 5.538978887 6.021098636 0.08165922907 + 22 48 889.0559462 -556.2218582 -556.196151 0.0005355671902 4.650604248 5.127955094 0.06983864474 + 23 48 889.0559462 -555.5903622 -555.488929 0.002113191361 6.316251166 7.050223459 0.09863914436 + 24 48 889.0559462 -556.0545299 -556.027926 0.0005542488903 5.144377449 5.611881174 0.07532829079 + 25 48 889.0559462 -556.0429677 -555.968399 0.001553514764 5.256481083 5.979217189 0.0901877504 + 26 48 889.0559462 -556.0476215 -556.047132 1.019871101e-05 5.022268768 5.544452585 0.08281227892 + 27 48 889.0559462 -555.7888725 -555.747848 0.0008546766621 5.875154209 6.47892568 0.0918800737 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68982108 -23.689367 0.0002270388554 0.0006173153829 0.0006222748589 3.412818336e-06 - 29 2 36.47727251 -23.68983848 -23.689888 2.476046779e-05 0.0006122766086 0.0006166052222 2.590948112e-06 - 30 2 36.47184897 -23.68986593 -23.689996 6.503296041e-05 0.0008746372027 0.0008810425642 3.663849801e-06 - 31 2 36.62078348 -23.68949555 -23.690957 0.0007307236292 9.939434046e-07 0 3.979601123e-07 - 32 2 36.71197042 -23.68851035 -23.690521 0.001005322968 0.0005927165677 0.0005982273815 2.567190505e-06 - 33 2 36.77593928 -23.68767046 -23.69038 0.001354770373 0.0005881581552 0.0005925723585 2.074338215e-06 - 34 2 36.36547558 -23.69007983 -23.689202 0.0004389148547 0.0006209499378 0.0006279363025 3.498534274e-06 - 35 2 36.55974375 -23.6893557 -23.690482 0.0005631515421 0.0008538422052 0.0008640138888 4.527563009e-06 - 36 2 36.46414346 -23.68988711 -23.689902 7.445386322e-06 0.0006119039538 0.0006152154094 2.513558215e-06 - 37 2 36.63368821 -23.6891908 -23.690563 0.0006860985596 0.0005988489701 0.0006038725031 1.535212865e-06 - 38 2 36.45345189 -23.69010693 -23.690207 5.003532698e-05 0.001061291046 0.00107369735 5.06572008e-06 - 39 2 36.38484847 -23.68957173 -23.689285 0.0001433642278 0.0008814788535 0.000890013483 3.2395313e-06 - 40 2 36.43347895 -23.69002647 -23.689768 0.0001292329849 0.001070807691 0.001080249045 3.872098934e-06 - 41 2 36.50220719 -23.68945911 -23.68968 0.0001104459034 0.0008614661229 0.0008680034562 2.221301856e-06 - 42 2 36.50719109 -23.69010485 -23.690074 1.54229661e-05 0.001350139768 0.001373818765 1.143299054e-05 - 43 2 36.28428565 -23.68987699 -23.688108 0.0008844971239 0.0006287345635 0.0006336134468 3.327703961e-06 - 44 2 36.3642236 -23.6897877 -23.689241 0.0002733495724 0.0008826646412 0.0008880101351 1.858037344e-06 - 45 2 36.40397469 -23.69027117 -23.68952 0.0003755829434 0.0008819306622 0.0008860011287 1.360861965e-06 - 46 2 36.15958616 -23.68916607 -23.686278 0.001444035119 0.0006386357241 0.0006406777661 2.822539456e-06 - 47 2 36.85012426 -23.68683466 -23.690097 0.001631171409 0.0008336956895 0.0008410160522 2.498295917e-06 - 48 2 36.76983294 -23.68825449 -23.690811 0.001278255347 0.0008379337186 0.0008500070588 5.057356677e-06 - 49 2 36.6630398 -23.68853268 -23.690266 0.0008666581824 0.001023710406 0.001044322747 8.430320373e-06 - 50 2 36.55357619 -23.6899612 -23.690597 0.000317901365 0.001025967982 0.001050833003 1.015083269e-05 - 51 2 36.65271066 -23.6894166 -23.690673 0.0006282018963 0.0005979605296 0.0006038907186 3.12740275e-06 - 52 2 36.56222224 -23.68973914 -23.690551 0.0004059293245 0.0008407335956 0.0008590064028 6.29059838e-06 - 53 2 36.56679849 -23.68989374 -23.690693 0.0003996320113 0.0008422878383 0.0008590110593 6.333586427e-06 - 54 2 36.59811665 -23.68914708 -23.69021 0.0005314600536 0.0008647500677 0.0008730051546 3.307551172e-06 - 55 2 36.34900278 -23.69007909 -23.688943 0.0005680454734 0.000866623272 0.0008800306813 5.954163747e-06 - 56 2 36.74034826 -23.687958 -23.690136 0.001088999378 0.0005907684978 0.000593996633 1.944369951e-06 - 57 2 36.23610366 -23.68963551 -23.687444 0.001095755533 0.0009013711162 0.000903059245 2.714217201e-06 - 58 2 36.42259639 -23.69011147 -23.689801 0.0001552343944 0.0008616813923 0.0008740011442 4.417412809e-06 - 59 2 36.58194 -23.68962541 -23.690408 0.0003912950897 8.183432434e-07 0 3.052045111e-07 - 60 2 36.59950783 -23.68950464 -23.690362 0.0004286821837 0.0006021519367 0.0006067503605 3.453501663e-06 - 61 2 37.02589653 -23.68476757 -23.688881 0.002056715854 0.0008110538156 0.0008250054545 5.595917398e-06 - 62 2 36.71189602 -23.68839354 -23.690515 0.001060729297 0.001462829059 0.001475779794 5.735804376e-06 - 63 2 36.78962367 -23.68800936 -23.690551 0.001270819535 0.0005878817141 0.0005996599036 4.322952812e-06 - 64 2 36.42642467 -23.68946784 -23.689487 9.581705156e-06 0.0006155193688 0.0006194384554 2.471891908e-06 - 65 2 36.4423543 -23.69013635 -23.68986 0.0001381765763 0.0008827248932 0.0008860124153 1.742424392e-06 - 66 2 36.39164409 -23.68994443 -23.689288 0.0003282147053 0.001391934594 0.001396479144 1.512281983e-06 - 67 2 36.83059874 -23.68751455 -23.690457 0.001471222827 0.0005838782045 0.0005939831647 4.000156387e-06 - 68 2 36.8936692 -23.68679934 -23.689792 0.001496332092 0.0008138408917 0.0008340587509 9.248007837e-06 - 69 2 36.88495742 -23.6870374 -23.690006 0.001484299175 0.0005799611936 0.0005897694465 4.668214423e-06 - 70 2 36.7928657 -23.68783289 -23.690571 0.001369053939 0.0005864446896 0.0005939781141 3.119322479e-06 - 71 2 36.50844234 -23.69025387 -23.690213 2.043307459e-05 0.001087009003 0.001084315452 1.095983692e-06 - 72 2 36.74419477 -23.68837262 -23.690617 0.001122187668 0.0005904477851 0.0006024682564 3.852148718e-06 - 73 2 36.49448266 -23.68936822 -23.689761 0.0001963922799 0.0008741817944 0.0008790688255 3.754672595e-06 - 74 2 36.83933705 -23.68732648 -23.69027 0.001471758804 6.853576005e-07 0 2.049427721e-07 - 75 2 36.5709148 -23.68949725 -23.690599 0.000550876114 0.0006042094999 0.0006137752031 2.806846094e-06 - 76 2 36.67683082 -23.68905345 -23.69061 0.0007782757965 9.039582285e-07 0 3.689274687e-07 - 77 2 36.66115635 -23.68881909 -23.690603 0.0008919537446 0.0008443856837 0.0008590331775 5.777019964e-06 - 78 2 36.25583797 -23.68966161 -23.687908 0.0008768073253 0.0009027129535 0.0009010105438 1.519707511e-06 - 79 2 36.69315685 -23.6884904 -23.690688 0.00109880125 0.000833655946 0.0008470064935 5.213466962e-06 - 80 2 36.46769977 -23.69025919 -23.689988 0.0001355936519 0.0006132993083 0.0006194465272 3.498929034e-06 - 81 2 36.44434113 -23.68998504 -23.689613 0.0001860187586 0.0008647359851 0.0008740732235 5.784809823e-06 - 82 2 36.57453003 -23.68991497 -23.690678 0.0003815172499 0.0006042929299 0.0006123757017 3.579463209e-06 - 83 2 36.54218785 -23.68969209 -23.69017 0.0002389570014 0.0008646207347 0.0008750051428 3.584519606e-06 - 84 2 36.26350252 -23.68977897 -23.687892 0.0009434874404 0.00111721459 0.001112070142 2.099077156e-06 - 85 2 36.49725495 -23.69000301 -23.690132 6.449427224e-05 0.0008483115993 0.000868018433 7.609453431e-06 - 86 2 36.66468316 -23.68895566 -23.690843 0.0009436720969 0.000596266669 0.0006081134763 3.60300613e-06 - 87 2 36.69098146 -23.68863331 -23.690598 0.0009823430881 0.001190611035 0.001217674833 1.00339027e-05 - 88 2 36.7498524 -23.68848668 -23.690656 0.001084659436 0.0005906599393 0.0006024765556 4.413107056e-06 - 89 2 36.72620595 -23.68835653 -23.690254 0.0009487342974 0.001027915429 0.001043496047 6.729807619e-06 - 90 2 36.7046344 -23.6890565 -23.690694 0.0008187486436 0.0005936130323 0.0006010740387 3.384838827e-06 - 91 2 36.53215524 -23.68956015 -23.690097 0.0002684229092 0.0008698237518 0.0008730234819 2.171567134e-06 - 92 2 36.28988463 -23.68992826 -23.688402 0.000763130351 0.0006274188299 0.000632180354 2.59528116e-06 - 93 2 36.330155 -23.6897505 -23.688669 0.0005407489059 0.001086304971 0.001092474256 2.70574859e-06 - 94 2 36.65451876 -23.68888484 -23.690538 0.0008265808998 0.0008468906751 0.0008610145179 4.729527723e-06 - 95 2 36.46623662 -23.68985976 -23.689722 6.887867969e-05 0.0006144576043 0.0006251287867 4.354052528e-06 - 96 2 36.73431174 -23.68861477 -23.690581 0.0009831134723 7.042873074e-07 0 2.230378477e-07 - 97 2 36.34544239 -23.6897464 -23.688755 0.0004957018965 0.0006216312954 0.0006251143895 2.669360327e-06 - 98 2 36.9736935 -23.68573067 -23.689312 0.001790663349 0.0008166045347 0.0008290597083 6.258297673e-06 - 99 2 36.24487417 -23.68982786 -23.687388 0.001219932196 0.00113422659 0.001120237475 5.712296431e-06 - 100 2 36.57555586 -23.68980457 -23.690664 0.0004297171556 0.0006037015015 0.0006109402589 1.751753805e-06 - 101 2 36.94151938 -23.68639201 -23.68941 0.001508997377 0.0005769935199 0.0005883553348 5.341569129e-06 - 102 2 36.45547212 -23.68995114 -23.690035 4.192916492e-05 0.0008734653786 0.0008810062429 2.735257238e-06 - 103 2 36.88496132 -23.68704123 -23.690015 0.001486887176 0.000836497392 0.0008450195264 4.240650299e-06 - 104 2 36.76103389 -23.68848604 -23.690752 0.001132979447 0.0005899803825 0.0005996415596 3.598896446e-06 - 105 2 36.45404349 -23.68958624 -23.689825 0.0001193793821 0.0008697491142 0.0008800215906 3.799260971e-06 - 106 2 36.74654739 -23.68860785 -23.690562 0.0009770746684 0.0008454786194 0.0008560011682 3.733348001e-06 - 107 2 36.74084732 -23.68835546 -23.690622 0.001133272329 0.0008209873728 0.0008390017878 6.251000245e-06 - 108 2 36.33025646 -23.68986236 -23.688764 0.0005491777774 0.0008888925985 0.0008910185183 2.17332635e-06 - 109 2 36.44122368 -23.68996666 -23.690011 2.216977164e-05 0.0006144987893 0.0006194287691 1.534217402e-06 - 110 2 36.25348342 -23.68951809 -23.687696 0.0009110453712 0.00106948221 0.001087589996 7.391851899e-06 - 111 2 36.69693588 -23.68894311 -23.691019 0.001037945304 0.0008428255952 0.0008540035129 4.290318122e-06 - 112 2 36.3425194 -23.69010839 -23.689025 0.0005416940188 6.441401309e-07 0 2.542974732e-07 - 113 2 36.51656499 -23.6893838 -23.689952 0.0002840998321 6.950152607e-07 0 2.727911313e-07 - 114 2 36.71447816 -23.68887269 -23.69061 0.0008686545341 0.0008467945855 0.0008580011655 4.176015257e-06 - 115 2 36.62519495 -23.68972206 -23.690595 0.0004364722545 0.0008643051678 0.0008680069124 1.566974163e-06 - 116 2 36.80154127 -23.68768352 -23.690231 0.001273737991 0.0005856460415 0.0005925892338 3.06485662e-06 - 117 2 36.77742539 -23.68818518 -23.690469 0.0011419116 0.000842615541 0.0008500294113 3.854363961e-06 - 118 2 36.50183296 -23.69003768 -23.690482 0.0002221616947 0.000866528807 0.0008740102974 3.157426634e-06 - 119 2 36.93568763 -23.68590485 -23.689613 0.001854074182 0.0008101552543 0.0008320192305 8.354516214e-06 - 120 2 36.23289183 -23.68971904 -23.687426 0.001146519954 0.00108025617 0.00109577735 6.360023182e-06 - 121 2 36.44295904 -23.68957777 -23.689562 7.887098224e-06 0.0006153253615 0.0006265237426 3.930028944e-06 - 122 2 36.59751671 -23.68979901 -23.6904 0.0003004968343 3.82089167e-07 0 1.551082178e-07 - 123 2 36.76766724 -23.68854201 -23.690561 0.001009494544 0.000589264154 0.0005982273815 3.926880128e-06 - 124 2 37.00025894 -23.68511902 -23.689107 0.001993990094 0.0007962791576 0.0008180073349 7.883394774e-06 - 125 2 36.58722353 -23.68944636 -23.690145 0.0003493219608 0.0008715131438 0.0008740766557 3.795931368e-06 - 126 2 36.79405605 -23.68800403 -23.690482 0.0012389853 0.000587415399 0.0005939983165 2.772075495e-06 - 127 2 36.45320348 -23.68995365 -23.689864 4.482387553e-05 0.0008821697844 0.0008860124153 2.264741356e-06 + 28 2 36.40799882 -23.68982109 -23.689367 0.0002270452993 0.0006173158802 0.0006222748589 3.412727734e-06 + 29 2 36.47727251 -23.68983849 -23.689888 2.475513559e-05 0.0006122770598 0.0006166052222 2.590858461e-06 + 30 2 36.47184897 -23.68986594 -23.689996 6.502766776e-05 0.0008746379172 0.0008810425642 3.663633668e-06 + 31 2 36.62078348 -23.68949556 -23.690957 0.0007307211124 9.939440467e-07 0 3.979603704e-07 + 32 2 36.71197042 -23.68851036 -23.690521 0.001005321597 0.0005927168699 0.0005982273815 2.567135089e-06 + 33 2 36.77593928 -23.68767046 -23.69038 0.001354770119 0.0005881584179 0.0005925723585 2.074286875e-06 + 34 2 36.36547558 -23.69007984 -23.689202 0.000438921832 0.0006209504668 0.0006279363025 3.498430822e-06 + 35 2 36.55974375 -23.6893557 -23.690482 0.0005631477446 0.0008538427608 0.0008640138888 4.527390089e-06 + 36 2 36.46414346 -23.68988712 -23.689902 7.439928606e-06 0.0006119044068 0.0006152154094 2.513477408e-06 + 37 2 36.63368821 -23.68919081 -23.690563 0.0006860958985 0.0005988493185 0.0006038725031 1.535139148e-06 + 38 2 36.45345189 -23.69010694 -23.690207 5.00299988e-05 0.001061291854 0.00107369735 5.065390367e-06 + 39 2 36.38484847 -23.68957174 -23.689285 0.0001433709104 0.0008814796217 0.000890013483 3.239283078e-06 + 40 2 36.43347895 -23.69002648 -23.689768 0.0001292388775 0.001070808568 0.001080249045 3.8717412e-06 + 41 2 36.50220719 -23.68945912 -23.68968 0.0001104407207 0.0008614667308 0.0008680034562 2.221102274e-06 + 42 2 36.50719109 -23.69010486 -23.690074 1.542781836e-05 0.001350140656 0.001373818765 1.14327725e-05 + 43 2 36.28428565 -23.68987701 -23.688108 0.0008845055232 0.0006287351502 0.0006336134468 3.327595276e-06 + 44 2 36.3642236 -23.68978771 -23.689241 0.0002733564815 0.0008826654177 0.0008880101351 1.857781948e-06 + 45 2 36.40397469 -23.69027118 -23.68952 0.0003755893452 0.000881931427 0.0008860011287 1.360603975e-06 + 46 2 36.15958616 -23.68916609 -23.686278 0.001444045375 0.0006386363881 0.0006406777661 2.82241612e-06 + 47 2 36.85012426 -23.68683466 -23.690097 0.001631172479 0.0008336960828 0.0008410160522 2.498167338e-06 + 48 2 36.76983294 -23.68825449 -23.690811 0.001278255357 0.0008379341582 0.0008500070588 5.057221377e-06 + 49 2 36.6630398 -23.68853269 -23.690266 0.0008666557629 0.001023710931 0.001044322747 8.430106501e-06 + 50 2 36.55357619 -23.6899612 -23.690597 0.0003178975626 0.001025968529 0.001050833003 1.015060901e-05 + 51 2 36.65271066 -23.6894166 -23.690673 0.0006281996224 0.0005979608736 0.0006038907186 3.127344339e-06 + 52 2 36.56222224 -23.68973915 -23.690551 0.0004059255931 0.0008407340638 0.0008590064028 6.290446869e-06 + 53 2 36.56679849 -23.68989374 -23.690693 0.0003996284571 0.0008422883199 0.0008590110593 6.333438683e-06 + 54 2 36.59811665 -23.68914709 -23.69021 0.0005314565537 0.0008647507078 0.0008730051546 3.307345991e-06 + 55 2 36.34900278 -23.69007911 -23.688943 0.000568052776 0.0008666239395 0.0008800306813 5.953964641e-06 + 56 2 36.74034826 -23.687958 -23.690136 0.001088998168 0.0005907687786 0.000593996633 1.944321518e-06 + 57 2 36.23610366 -23.68963553 -23.687444 0.001095764653 0.0009013720355 0.000903059245 2.714243395e-06 + 58 2 36.42259639 -23.69011148 -23.689801 0.0001552403771 0.0008616820143 0.0008740011442 4.417209346e-06 + 59 2 36.58194 -23.68962542 -23.690408 0.0003912914995 8.183437702e-07 0 3.052047089e-07 + 60 2 36.59950783 -23.68950464 -23.690362 0.0004286788156 0.0006021523109 0.0006067503605 3.453449156e-06 + 61 2 37.02589653 -23.68476756 -23.688881 0.002056720162 0.0008110540502 0.0008250054545 5.5958497e-06 + 62 2 36.71189602 -23.68839354 -23.690515 0.00106072795 0.001462829888 0.001475779794 5.735697599e-06 + 63 2 36.78962367 -23.68800936 -23.690551 0.001270819695 0.000587881995 0.0005996599036 4.322910641e-06 + 64 2 36.42642467 -23.68946785 -23.689487 9.575570509e-06 0.0006155198483 0.0006194384554 2.471797359e-06 + 65 2 36.4423543 -23.69013636 -23.68986 0.0001381823141 0.0008827256685 0.0008860124153 1.742177894e-06 + 66 2 36.39164409 -23.68994444 -23.689288 0.0003282213758 0.001391935777 0.001396479144 1.511902819e-06 + 67 2 36.83059874 -23.68751455 -23.690457 0.001471223786 0.0005838784492 0.0005939831647 4.000118713e-06 + 68 2 36.8936692 -23.68679933 -23.689792 0.001496333849 0.0008138411554 0.0008340587509 9.24795367e-06 + 69 2 36.88495742 -23.6870374 -23.690006 0.001484300932 0.0005799614079 0.0005897694465 4.668195862e-06 + 70 2 36.7928657 -23.68783289 -23.690571 0.001369054197 0.0005864449494 0.0005939781141 3.119271499e-06 + 71 2 36.50844234 -23.69025388 -23.690213 2.043781977e-05 0.00108700997 0.001084315452 1.096378417e-06 + 72 2 36.74419477 -23.68837263 -23.690617 0.001122186992 0.0005904480896 0.0006024682564 3.852092946e-06 + 73 2 36.49448266 -23.68936823 -23.689761 0.0001963870835 0.0008741824997 0.0008790688255 3.754690341e-06 + 74 2 36.83933705 -23.68732648 -23.69027 0.001471759777 6.853578862e-07 0 2.049428609e-07 + 75 2 36.5709148 -23.68949725 -23.690599 0.0005508725659 0.0006042099038 0.0006137752031 2.806761331e-06 + 76 2 36.67683082 -23.68905345 -23.69061 0.0007782738739 9.039586461e-07 0 3.689276393e-07 + 77 2 36.66115635 -23.6888191 -23.690603 0.0008919515963 0.0008443861786 0.0008590331775 5.776871513e-06 + 78 2 36.25583797 -23.68966163 -23.687908 0.0008768159977 0.0009027138709 0.0009010105438 1.520026907e-06 + 79 2 36.69315685 -23.6884904 -23.690688 0.00109879973 0.0008336563471 0.0008470064935 5.213340053e-06 + 80 2 36.46769977 -23.6902592 -23.689988 0.0001355990502 0.0006132997721 0.0006194465272 3.498843403e-06 + 81 2 36.44434113 -23.68998505 -23.689613 0.0001860246785 0.000864736624 0.0008740732235 5.784633772e-06 + 82 2 36.57453003 -23.68991497 -23.690678 0.0003815137832 0.0006042933274 0.0006123757017 3.579391974e-06 + 83 2 36.54218785 -23.68969209 -23.69017 0.0002389526975 0.0008646213816 0.0008750051428 3.584304313e-06 + 84 2 36.26350252 -23.68977899 -23.687892 0.0009434960918 0.001117215799 0.001112070142 2.099570806e-06 + 85 2 36.49725495 -23.69000302 -23.690132 6.448935551e-05 0.000848312132 0.000868018433 7.609293687e-06 + 86 2 36.66468316 -23.68895566 -23.690843 0.0009436702065 0.0005962670189 0.0006081134763 3.602933525e-06 + 87 2 36.69098146 -23.68863332 -23.690598 0.0009823414382 0.001190611721 0.001217674833 1.003378532e-05 + 88 2 36.7498524 -23.68848668 -23.690656 0.001084658895 0.0005906602407 0.0006024765556 4.413059545e-06 + 89 2 36.72620595 -23.68835653 -23.690254 0.0009487329348 0.001027915974 0.001043496047 6.729765279e-06 + 90 2 36.7046344 -23.68905651 -23.690694 0.0008187472736 0.0005936133477 0.0006010740387 3.384788947e-06 + 91 2 36.53215524 -23.68956016 -23.690097 0.0002684184124 0.0008698244171 0.0008730234819 2.17136251e-06 + 92 2 36.28988463 -23.68992828 -23.688402 0.0007631384698 0.0006274194068 0.000632180354 2.595167723e-06 + 93 2 36.330155 -23.68975051 -23.688669 0.0005407565174 0.001086305962 0.001092474256 2.705626249e-06 + 94 2 36.65451876 -23.68888484 -23.690538 0.0008265785841 0.000846891191 0.0008610145179 4.729354993e-06 + 95 2 36.46623662 -23.68985977 -23.689722 6.888426729e-05 0.0006144580845 0.0006251287867 4.353968594e-06 + 96 2 36.73431174 -23.68861477 -23.690581 0.0009831125559 7.042876594e-07 0 2.230379484e-07 + 97 2 36.34544239 -23.68974642 -23.688755 0.0004957093422 0.0006216318258 0.0006251143895 2.669261963e-06 + 98 2 36.9736935 -23.68573067 -23.689312 0.001790666627 0.0008166048055 0.0008290597083 6.258238489e-06 + 99 2 36.24487417 -23.68982788 -23.687388 0.00121994135 0.001134227905 0.001120237475 5.712833522e-06 + 100 2 36.57555586 -23.68980457 -23.690664 0.0004297137004 0.0006037018931 0.0006109402589 1.751662938e-06 + 101 2 36.94151938 -23.686392 -23.68941 0.001508999884 0.0005769937143 0.0005883553348 5.341556531e-06 + 102 2 36.45547212 -23.68995115 -23.690035 4.192373289e-05 0.0008734660897 0.0008810062429 2.735024749e-06 + 103 2 36.88496132 -23.68704122 -23.690015 0.001486888924 0.0008364978123 0.0008450195264 4.240529079e-06 + 104 2 36.76103389 -23.68848604 -23.690752 0.001132979204 0.0005899806736 0.0005996415596 3.598844352e-06 + 105 2 36.45404349 -23.68958625 -23.689825 0.0001193737946 0.0008697497974 0.0008800215906 3.799037847e-06 + 106 2 36.74654739 -23.68860785 -23.690562 0.0009770739717 0.000845479109 0.0008560011682 3.733189013e-06 + 107 2 36.74084732 -23.68835546 -23.690622 0.00113327162 0.000820987689 0.0008390017878 6.250899881e-06 + 108 2 36.33025646 -23.68986237 -23.688764 0.0005491853469 0.0008888934158 0.0008910185183 2.173072722e-06 + 109 2 36.44122368 -23.68996667 -23.690011 2.216417916e-05 0.0006144992641 0.0006194287691 1.534113774e-06 + 110 2 36.25348342 -23.68951811 -23.687696 0.0009110542045 0.001069483089 0.001087589996 7.391492952e-06 + 111 2 36.69693588 -23.68894311 -23.691019 0.001037944115 0.0008428260679 0.0008540035129 4.290165691e-06 + 112 2 36.3425194 -23.6901084 -23.689025 0.0005417013042 6.44140738e-07 0 2.5429771e-07 + 113 2 36.51656499 -23.68938381 -23.689952 0.000284095055 6.950158278e-07 0 2.72791348e-07 + 114 2 36.71447816 -23.68887269 -23.69061 0.0008686532809 0.0008467950921 0.0008580011655 4.1758523e-06 + 115 2 36.62519495 -23.68972206 -23.690595 0.0004364694647 0.0008643057932 0.0008680069124 1.566772283e-06 + 116 2 36.80154127 -23.68768352 -23.690231 0.001273738105 0.0005856462931 0.0005925892338 3.064822782e-06 + 117 2 36.77742539 -23.68818518 -23.690469 0.001141911429 0.0008426160012 0.0008500294113 3.854232399e-06 + 118 2 36.50183296 -23.69003769 -23.690482 0.0002221571341 0.00086652946 0.0008740102974 3.157220449e-06 + 119 2 36.93568763 -23.68590485 -23.689613 0.001854076824 0.0008101555003 0.0008320192305 8.354451123e-06 + 120 2 36.23289183 -23.68971906 -23.687426 0.001146529123 0.001080257131 0.00109577735 6.359631497e-06 + 121 2 36.44295904 -23.68957779 -23.689562 7.893027814e-06 0.0006153258576 0.0006265237426 3.929932717e-06 + 122 2 36.59751671 -23.68979901 -23.6904 0.0003004934568 3.820893957e-07 0 1.551083114e-07 + 123 2 36.76766724 -23.68854201 -23.690561 0.00100949424 0.0005892644358 0.0005982273815 3.926831901e-06 + 124 2 37.00025894 -23.68511901 -23.689107 0.001993993911 0.0007962792904 0.0008180073349 7.883360379e-06 + 125 2 36.58722353 -23.68944636 -23.690145 0.000349318232 0.0008715138165 0.0008740766557 3.795954855e-06 + 126 2 36.79405605 -23.68800403 -23.690482 0.001238985486 0.0005874156599 0.0005939983165 2.77203557e-06 + 127 2 36.45320348 -23.68995366 -23.689864 4.482948312e-05 0.0008821705514 0.0008860124153 2.264499306e-06 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.43773689 -46.437936 4.977815948e-05 0.0007580066189 0.001265949446 0.0001549131423 - 129 4 74.26852111 -46.44163803 -46.438504 0.0007835074437 0.0007928720883 0.001492549497 0.0001864508395 - 130 4 74.05957274 -46.4350456 -46.436378 0.0003330997819 0.000501044284 0.000810592376 0.0001083763002 - 131 4 74.30647158 -46.44214695 -46.441551 0.0001489870341 0.0009248092827 0.001283675193 0.0001072336149 - 132 4 73.40902276 -46.41147986 -46.416957 0.001369284989 0.0008054001207 0.001186145859 0.0001080528493 - 133 4 74.1804881 -46.43910949 -46.440495 0.0003463787413 0.000800204383 0.001212440514 9.528548943e-05 - 134 4 74.17596744 -46.43848913 -46.437972 0.0001292826398 0.001183921951 0.002358226452 0.0002970857553 - 135 4 74.73528136 -46.45170359 -46.44586 0.001460897807 0.001133139927 0.002033949852 0.0002537826227 - 136 4 74.0787509 -46.43566767 -46.435744 1.908321455e-05 0.0008616099543 0.001690849491 0.0002669029292 - 137 4 74.24609528 -46.44080155 -46.438209 0.0006481386515 0.0007503721813 0.001160049999 9.912555662e-05 - 138 4 73.73005434 -46.42419117 -46.42629 0.0005247076028 0.000497639383 0.0005297018029 1.25837436e-05 - 139 4 74.33993289 -46.44322431 -46.443301 1.917309022e-05 0.0009242730465 0.001818421568 0.0002230025019 - 140 4 74.20715045 -46.43973494 -46.439002 0.0001832354738 0.001024144469 0.001416973535 0.0001023493877 - 141 4 73.89686848 -46.43019549 -46.432438 0.0005606275627 0.00096388637 0.001010469198 5.94739056e-05 - 142 4 73.27773838 -46.40573762 -46.412654 0.001729095774 0.001208978707 0.001801959766 0.0001722767373 - 143 4 74.40027968 -46.44461577 -46.443231 0.0003461920468 0.0007381689367 0.001691590967 0.0002039522371 - 144 4 73.86123747 -46.42927594 -46.431513 0.0005592656279 0.001235983419 0.001680544852 0.0001101435619 - 145 4 73.96908649 -46.43260512 -46.435608 0.0007507189852 0.0007552776734 0.0009593039143 4.83602511e-05 - 146 4 74.18717232 -46.43958279 -46.437689 0.000473446608 0.0007940421745 0.001217708504 0.0001255349732 - 147 4 73.76897316 -46.42538038 -46.428447 0.0007666541906 0.0009193515852 0.002060081552 0.0002986537405 - 148 4 73.9161373 -46.43089812 -46.432255 0.0003392193271 0.0005851701062 0.0006274201144 5.226923831e-05 - 149 4 74.36502962 -46.44349608 -46.442315 0.0002952704157 0.0009310965085 0.002424436842 0.0003920457138 - 150 4 74.11860796 -46.43739757 -46.436613 0.0001961425426 0.0005005987575 0.0005321240457 3.638457697e-05 - 151 4 73.86741001 -46.42888891 -46.430825 0.0004840217708 0.0008314340745 0.001399987143 0.0001492924539 - 152 4 73.94132612 -46.43138244 -46.43312 0.0004343904872 0.0004971894271 0.0007272771136 6.16242895e-05 - 153 4 73.9811119 -46.43319833 -46.434347 0.0002871686287 0.0007640297344 0.001284451634 0.0001467135239 - 154 4 73.82698041 -46.42754585 -46.430573 0.0007567872236 0.0007803200144 0.001315746176 0.0001304502836 - 155 4 74.70690467 -46.45123289 -46.445665 0.001391971583 0.000912821784 0.00180789159 0.0002496717464 - 156 4 74.08446722 -46.43563009 -46.435898 6.697700072e-05 0.0007591992871 0.001869300939 0.0002563050641 - 157 4 74.25274774 -46.44120364 -46.442107 0.0002258396892 0.0005574046688 0.0006020930161 2.324942586e-05 - 158 4 74.05043726 -46.43500981 -46.434432 0.0001444514979 0.0008611253568 0.001092982159 9.017583814e-05 - 159 4 74.16653794 -46.43863993 -46.436308 0.0005829826136 0.001060553102 0.001839150891 0.0002291231919 - 160 4 73.62293094 -46.4201114 -46.423938 0.0009566503804 0.0008574602209 0.001463463016 0.0001901165523 - 161 4 73.74948122 -46.42480038 -46.428115 0.000828655915 0.0006006578196 0.0008584497656 8.29494047e-05 - 162 4 73.70731572 -46.42326086 -46.4269 0.0009097854502 0.001062000657 0.001845719914 0.0002324573348 - 163 4 73.59054722 -46.41944303 -46.421142 0.0004247414002 0.001000176849 0.001309150106 7.649565949e-05 - 164 4 73.85798892 -46.42896597 -46.432233 0.0008167580325 0.0007130466962 0.0007253109678 2.540277099e-05 - 165 4 73.86179419 -46.42889661 -46.429408 0.0001278480304 0.0007720172797 0.001068327665 8.148433799e-05 - 166 4 74.58468636 -46.44869941 -46.445145 0.0008886032859 0.0008714532703 0.001776038288 0.0002327604096 - 167 4 74.02247797 -46.43395689 -46.435868 0.0004777768694 0.001074996639 0.002376074704 0.0003714110678 - 168 4 74.20501804 -46.43992891 -46.439663 6.647739254e-05 0.0004913987671 0.001119403413 0.0001129857949 - 169 4 73.72492498 -46.42387556 -46.428287 0.001102860657 0.001111098987 0.001277000392 4.767829959e-05 - 170 4 73.62492908 -46.42004351 -46.424584 0.001135123073 0.000608718964 0.0008032957114 4.863049491e-05 - 171 4 73.28647 -46.40612994 -46.413045 0.001728765173 0.0009572635281 0.001248322074 6.340476344e-05 - 172 4 74.01119894 -46.43403469 -46.436994 0.0007398269992 0.0008671865748 0.001331939188 0.0001655986986 - 173 4 74.45838911 -46.44613455 -46.443604 0.0006326364178 0.0007683325186 0.001177046303 0.0001142676877 - 174 4 74.29439096 -46.4416974 -46.439718 0.0004948490634 7.174265391e-07 0 1.957546294e-07 - 175 4 74.12581885 -46.43747158 -46.435527 0.0004861456013 0.0009333261572 0.0009338393866 5.564268288e-05 - 176 4 73.97170625 -46.43318851 -46.434787 0.0003996230226 0.0009611028129 0.00117329195 5.165922942e-05 - 177 4 74.0799757 -46.43607227 -46.434929 0.0002858162713 0.001070160447 0.001349491756 7.398404571e-05 - 178 4 73.74433679 -46.42452921 -46.426499 0.0004924477205 0.0009908563993 0.001248937949 7.276928778e-05 - 179 4 74.14770713 -46.43765471 -46.437025 0.0001574280619 0.0006985490055 0.000938418883 7.194411581e-05 - 180 4 73.80957625 -46.42673373 -46.428937 0.0005508186891 0.0009773694294 0.001286352984 8.97083467e-05 - 181 4 74.32407369 -46.44269641 -46.442516 4.5102579e-05 0.0005588761384 0.00094855469 0.0001328512315 - 182 4 73.84764949 -46.42848088 -46.428736 6.377880708e-05 0.0008336842908 0.001424321593 0.0001503865699 - 183 4 73.97111028 -46.43238789 -46.433359 0.0002427772064 0.0009694254484 0.001276381604 8.465629047e-05 - 184 4 74.25298337 -46.44104808 -46.438799 0.0005622709739 0.0007056135708 0.0008186940821 3.512764015e-05 - 185 4 74.36513571 -46.44345832 -46.441993 0.0003663295202 0.0007496778583 0.001887735151 0.0002557772734 - 186 4 74.14572274 -46.43778408 -46.439033 0.0003122307984 0.0006954978966 0.000821568013 5.01831345e-05 - 187 4 74.11964094 -46.43682714 -46.436967 3.496546203e-05 0.0009059931417 0.001482323514 0.0001696649932 - 188 4 73.76706483 -46.42541677 -46.427245 0.0004570563568 0.0009334393986 0.001293885621 9.590075509e-05 - 189 4 74.21830016 -46.43974418 -46.438046 0.0004245453121 0.001057167839 0.001627288542 0.0001558520077 - 190 4 73.51075683 -46.4156415 -46.420083 0.001110373978 0.001244007116 0.002395244873 0.00034823763 - 191 4 74.62704502 -46.44967068 -46.445247 0.001105920867 0.0007554821414 0.001219330964 0.0001118281973 - 192 4 74.54172989 -46.44796221 -46.446044 0.0004795523642 0.0007272499601 0.001305329077 0.0001300944459 - 193 4 74.05152275 -46.43538578 -46.434472 0.0002284439507 0.0007516206255 0.0008323340675 6.16354478e-05 - 194 4 74.415732 -46.4451924 -46.44458 0.0001530995152 0.0005453483715 0.0009744208536 7.801765207e-05 - 195 4 74.3298536 -46.44261807 -46.441776 0.0002105168862 0.0009303424865 0.001339231869 0.0001224604469 - 196 4 74.14951222 -46.43767219 -46.436389 0.0003207973135 0.001073742923 0.001786741168 0.0001836530955 - 197 4 74.58621137 -46.44886332 -46.446416 0.0006118291188 0.000539216868 0.0006588778339 5.733030195e-05 - 198 4 74.93791818 -46.4553124 -46.449806 0.001376600758 0.000993833802 0.002135055034 0.0003001159572 - 199 4 73.6789527 -46.42237113 -46.427189 0.001204468343 0.0008557723942 0.001050788276 5.144154624e-05 - 200 4 73.72666848 -46.42396926 -46.427857 0.0009719347238 0.0008509822146 0.001487666629 0.0001631640612 - 201 4 74.38554824 -46.44443534 -46.44004 0.001098835556 0.0005506604143 0.000757202747 5.023582159e-05 - 202 4 74.09024992 -46.43658234 -46.437214 0.0001579154595 0.0007579523125 0.001505586265 0.0001696548607 - 203 4 73.60013606 -46.41926939 -46.422628 0.0008396520565 0.0007906960069 0.001601713458 0.0002486017186 - 204 4 74.47827164 -46.44620312 -46.443535 0.0006670288503 0.001038035933 0.001590304373 0.0001534552128 - 205 4 74.22558703 -46.43985215 -46.439922 1.746293556e-05 0.0009366011662 0.001530493385 0.0001392156328 - 206 4 74.15291432 -46.43791295 -46.437675 5.948723777e-05 0.00120593978 0.002440246094 0.0003807637292 - 207 4 74.50981896 -46.4472593 -46.445558 0.000425326098 0.0007151708815 0.00113392416 0.000110926128 - 208 4 74.19814905 -46.43963928 -46.439106 0.0001333190449 0.001060221204 0.001830731002 0.0002261342402 - 209 4 74.51720313 -46.44717428 -46.443073 0.001025321243 0.0004864979524 0.0005766870902 2.649856483e-05 - 210 4 74.29924604 -46.44212608 -46.4397 0.0006065195947 0.0007431032667 0.001204174406 0.0001052956692 - 211 4 74.09425795 -46.43641293 -46.436374 9.731942171e-06 0.0008064192 0.001461656594 0.0002109381646 - 212 4 73.73717548 -46.4244211 -46.426557 0.0005339747042 0.0007876252225 0.001359624213 0.0001150772834 - 213 4 73.99983876 -46.43299349 -46.434009 0.0002538770585 0.0009202380457 0.001391131194 0.0001428509303 - 214 4 74.07916779 -46.43553838 -46.436262 0.0001809045988 0.00118187638 0.002503347159 0.0003102016347 - 215 4 73.94744484 -46.43215124 -46.434505 0.000588441051 0.0009156397335 0.001041637173 3.636515681e-05 - 216 4 74.2021224 -46.43937206 -46.438768 0.0001510156051 0.0008932395654 0.001098285027 7.635401362e-05 - 217 4 74.20389194 -46.43949396 -46.440254 0.0001900097138 0.0005024593802 0.0006069892915 5.592088864e-05 - 218 4 73.66782167 -46.42229787 -46.42286 0.0001405318415 0.0005152726314 0.0007365242698 7.33978531e-05 - 219 4 73.46349993 -46.41360551 -46.418078 0.001118123388 0.001132433091 0.002028412187 0.000232435598 - 220 4 74.30307454 -46.44200406 -46.440513 0.0003727657483 0.0007453124106 0.001158189967 0.0001270673971 - 221 4 73.21819832 -46.40306559 -46.409824 0.001689603747 0.0008129832205 0.001759573812 0.0002263779134 - 222 4 74.35772636 -46.44356288 -46.440329 0.0008084703191 0.0005476676763 0.0009534044263 9.92864519e-05 - 223 4 74.17615527 -46.43837738 -46.43773 0.0001618444378 0.0007021754874 0.000926180328 7.195004284e-05 - 224 4 73.43860935 -46.4128221 -46.416525 0.0009257241101 0.0006236120326 0.0007573664899 4.936853351e-05 - 225 4 74.31356506 -46.44240466 -46.440293 0.000527914935 0.0007419253152 0.0007725386722 1.336277e-05 - 226 4 74.25452523 -46.44123444 -46.43839 0.0007111088236 0.0005560993574 0.0005612022808 9.046659076e-06 - 227 4 74.27331932 -46.44216076 -46.438916 0.0008111897329 0.0007444767412 0.001650878554 0.0002044035839 + 128 4 74.14589882 -46.43773689 -46.437936 4.977777772e-05 0.0007580062919 0.001265949446 0.0001549130008 + 129 4 74.26852111 -46.44163804 -46.438504 0.0007835093466 0.0007928704138 0.001492549497 0.0001864512424 + 130 4 74.05957274 -46.4350456 -46.436378 0.0003331000629 0.000501045122 0.000810592376 0.0001083761555 + 131 4 74.30647158 -46.44214696 -46.441551 0.0001489890131 0.0009248081405 0.001283675193 0.0001072340337 + 132 4 73.40902276 -46.41147984 -46.416957 0.001369290658 0.0008053997592 0.001186145859 0.00010805291 + 133 4 74.1804881 -46.43910949 -46.440495 0.000346377798 0.0008002026566 0.001212440514 9.528590247e-05 + 134 4 74.17596744 -46.43848913 -46.437972 0.0001292833847 0.001183921884 0.002358226452 0.0002970860066 + 135 4 74.73528136 -46.45170361 -46.44586 0.001460903385 0.001133139777 0.002033949852 0.0002537828814 + 136 4 74.0787509 -46.43566767 -46.435744 1.908313726e-05 0.0008616113593 0.001690849491 0.0002669026715 + 137 4 74.24609528 -46.44080156 -46.438209 0.0006481400478 0.0007503717979 0.001160049999 9.912563445e-05 + 138 4 73.73005434 -46.42419116 -46.42629 0.0005247105691 0.0004976402642 0.0005297018029 1.258359709e-05 + 139 4 74.33993289 -46.44322432 -46.443301 1.917100383e-05 0.0009242720079 0.001818421568 0.0002230028975 + 140 4 74.20715045 -46.43973495 -46.439002 0.0001832366414 0.001024144871 0.001416973535 0.0001023494159 + 141 4 73.89686848 -46.43019548 -46.432438 0.0005606290131 0.0009638851957 0.001010469198 5.947391544e-05 + 142 4 73.27773838 -46.40573759 -46.412654 0.001729102505 0.001208977045 0.001801959766 0.0001722771521 + 143 4 74.40027968 -46.44461578 -46.443231 0.0003461945846 0.0007381685163 0.001691590967 0.000203952546 + 144 4 73.86123747 -46.42927593 -46.431513 0.0005592673238 0.001235982264 0.001680544852 0.0001101441056 + 145 4 73.96908649 -46.43260512 -46.435608 0.00075071992 0.0007552771558 0.0009593039143 4.8360346e-05 + 146 4 74.18717232 -46.43958279 -46.437689 0.0004734476282 0.0007940403628 0.001217708504 0.0001255353934 + 147 4 73.76897316 -46.42538037 -46.428447 0.0007666567748 0.0009193516438 0.002060081552 0.0002986539508 + 148 4 73.9161373 -46.43089812 -46.432255 0.0003392206286 0.0005851688476 0.0006274201144 5.2269038e-05 + 149 4 74.36502962 -46.44349609 -46.442315 0.0002952728767 0.0009310955601 0.002424436842 0.0003920459666 + 150 4 74.11860796 -46.43739757 -46.436613 0.000196142977 0.000500599652 0.0005321240457 3.638443329e-05 + 151 4 73.86741001 -46.42888891 -46.430825 0.0004840235444 0.0008314322693 0.001399987143 0.0001492928826 + 152 4 73.94132612 -46.43138243 -46.43312 0.0004343916658 0.000497190216 0.0007272771136 6.162416996e-05 + 153 4 73.9811119 -46.43319832 -46.434347 0.0002871694162 0.0007640293471 0.001284451634 0.0001467135868 + 154 4 73.82698041 -46.42754584 -46.430573 0.0007567894836 0.0007803196447 0.001315746176 0.000130450336 + 155 4 74.70690467 -46.45123291 -46.445665 0.001391976789 0.0009128197805 0.00180789159 0.0002496723251 + 156 4 74.08446722 -46.43563009 -46.435898 6.697704207e-05 0.0007591988888 0.001869300939 0.0002563052659 + 157 4 74.25274774 -46.44120365 -46.442107 0.0002258380937 0.0005574034148 0.0006020930161 2.324961995e-05 + 158 4 74.05043726 -46.4350098 -46.434432 0.000144451142 0.0008611268258 0.001092982159 9.017555815e-05 + 159 4 74.16653794 -46.43863993 -46.436308 0.0005829833566 0.00106055254 0.001839150891 0.000229123465 + 160 4 73.62293094 -46.42011138 -46.423938 0.0009566541712 0.0008574583854 0.001463463016 0.0001901167955 + 161 4 73.74948122 -46.42480037 -46.428115 0.000828658679 0.0006006566124 0.0008584497656 8.294960318e-05 + 162 4 73.70731572 -46.42326085 -46.4269 0.0009097885843 0.001062001258 0.001845719914 0.0002324573925 + 163 4 73.59054722 -46.41944302 -46.421142 0.0004247454009 0.001000175845 0.001309150106 7.649587937e-05 + 164 4 73.85798892 -46.42896596 -46.432233 0.0008167597726 0.0007130478918 0.0007253109678 2.54027938e-05 + 165 4 73.86179419 -46.4288966 -46.429408 0.0001278497417 0.0007720169229 0.001068327665 8.148439828e-05 + 166 4 74.58468636 -46.44869943 -46.445145 0.0008886073529 0.0008714532974 0.001776038288 0.0002327605041 + 167 4 74.02247797 -46.43395689 -46.435868 0.0004777774607 0.001074996059 0.002376074704 0.0003714114709 + 168 4 74.20501804 -46.43992891 -46.439663 6.647857783e-05 0.0004913996071 0.001119403413 0.0001129856447 + 169 4 73.72492498 -46.42387555 -46.428287 0.001102863629 0.001111098449 0.001277000392 4.767855511e-05 + 170 4 73.62492908 -46.42004349 -46.424584 0.00113512691 0.0006087177129 0.0008032957114 4.863069832e-05 + 171 4 73.28647 -46.40612991 -46.413045 0.001728771812 0.0009572637029 0.001248322074 6.340444936e-05 + 172 4 74.01119894 -46.43403469 -46.436994 0.0007398275139 0.0008671879206 0.001331939188 0.0001655984492 + 173 4 74.45838911 -46.44613456 -46.443604 0.0006326396057 0.0007683307853 0.001177046303 0.0001142678741 + 174 4 74.29439096 -46.4416974 -46.439718 0.0004948508087 7.174250053e-07 0 1.957542072e-07 + 175 4 74.12581885 -46.43747158 -46.435527 0.0004861461336 0.0009333249455 0.0009338393866 5.564266447e-05 + 176 4 73.97170625 -46.43318851 -46.434787 0.000399623642 0.000961101783 0.00117329195 5.165964937e-05 + 177 4 74.0799757 -46.43607227 -46.434929 0.0002858164295 0.001070159815 0.001349491756 7.398431987e-05 + 178 4 73.74433679 -46.4245292 -46.426499 0.0004924505278 0.0009908554146 0.001248937949 7.276971014e-05 + 179 4 74.14770713 -46.43765471 -46.437025 0.0001574286401 0.0006985501267 0.000938418883 7.194396974e-05 + 180 4 73.80957625 -46.42673372 -46.428937 0.0005508209822 0.0009773683565 0.001286352984 8.970876067e-05 + 181 4 74.32407369 -46.44269642 -46.442516 4.510464404e-05 0.0005588750063 0.00094855469 0.0001328514234 + 182 4 73.84764949 -46.42848088 -46.428736 6.378070081e-05 0.0008336824804 0.001424321593 0.0001503869995 + 183 4 73.97111028 -46.43238789 -46.433359 0.0002427779743 0.0009694245039 0.001276381604 8.465668861e-05 + 184 4 74.25298337 -46.44104809 -46.438799 0.0005622725854 0.0007056146897 0.0008186940821 3.51276601e-05 + 185 4 74.36513571 -46.44345833 -46.441993 0.000366331938 0.0007496775711 0.001887735151 0.0002557773166 + 186 4 74.14572274 -46.43778408 -46.439033 0.0003122302764 0.0006954989644 0.000821568013 5.018300353e-05 + 187 4 74.11964094 -46.43682714 -46.436967 3.496532598e-05 0.0009059932494 0.001482323514 0.0001696650679 + 188 4 73.76706483 -46.42541676 -46.427245 0.0004570589281 0.0009334396333 0.001293885621 9.590044259e-05 + 189 4 74.21830016 -46.43974419 -46.438046 0.0004245463831 0.001057167246 0.001627288542 0.0001558522948 + 190 4 73.51075683 -46.41564148 -46.420083 0.001110378787 0.001244007139 0.002395244873 0.000348238222 + 191 4 74.62704502 -46.4496707 -46.445247 0.001105925387 0.0007554805093 0.001219330964 0.0001118285779 + 192 4 74.54172989 -46.44796223 -46.446044 0.0004795562678 0.0007272495607 0.001305329077 0.0001300945224 + 193 4 74.05152275 -46.43538578 -46.434472 0.0002284439223 0.0007516201482 0.0008323340675 6.163582106e-05 + 194 4 74.415732 -46.44519241 -46.44458 0.0001531024275 0.0005453471413 0.0009744208536 7.801785777e-05 + 195 4 74.3298536 -46.44261808 -46.441776 0.0002105187947 0.0009303414838 0.001339231869 0.0001224608365 + 196 4 74.14951222 -46.43767219 -46.436389 0.0003207979254 0.001073742431 0.001786741168 0.0001836533518 + 197 4 74.58621137 -46.44886333 -46.446416 0.0006118332796 0.0005392157373 0.0006588778339 5.733048122e-05 + 198 4 74.93791818 -46.45531243 -46.449806 0.001376607767 0.0009938332075 0.002135055034 0.0003001163339 + 199 4 73.6789527 -46.42237111 -46.427189 0.001204471625 0.0008557706472 0.001050788276 5.144194784e-05 + 200 4 73.72666848 -46.42396925 -46.427857 0.0009719377199 0.0008509804746 0.001487666629 0.0001631644785 + 201 4 74.38554824 -46.44443535 -46.44004 0.001098838369 0.0005506592059 0.000757202747 5.023604045e-05 + 202 4 74.09024992 -46.43658234 -46.437214 0.0001579151675 0.0007579519019 0.001505586265 0.0001696550305 + 203 4 73.60013606 -46.41926938 -46.422628 0.0008396561265 0.0007906956284 0.001601713458 0.0002486017678 + 204 4 74.47827164 -46.44620313 -46.443535 0.0006670323462 0.001038035307 0.001590304373 0.0001534556262 + 205 4 74.22558703 -46.43985215 -46.439922 1.746193486e-05 0.0009366001229 0.001530493385 0.0001392158714 + 206 4 74.15291432 -46.43791295 -46.437675 5.948778087e-05 0.001205938705 0.002440246094 0.0003807643418 + 207 4 74.50981896 -46.44725932 -46.445558 0.0004253297194 0.0007151703383 0.00113392416 0.0001109262358 + 208 4 74.19814905 -46.43963928 -46.439106 0.0001333200909 0.001060220661 0.001830731002 0.0002261345173 + 209 4 74.51720313 -46.4471743 -46.443073 0.001025324977 0.0004864986306 0.0005766870902 2.649843773e-05 + 210 4 74.29924604 -46.44212609 -46.4397 0.0006065214392 0.0007431028884 0.001204174406 0.0001052957467 + 211 4 74.09425795 -46.43641293 -46.436374 9.732172606e-06 0.0008064174002 0.001461656594 0.0002109385778 + 212 4 73.73717548 -46.42442109 -46.426557 0.0005339776769 0.0007876249052 0.001359624213 0.0001150774771 + 213 4 73.99983876 -46.43299349 -46.434009 0.0002538777661 0.0009202382455 0.001391131194 0.0001428509871 + 214 4 74.07916779 -46.43553838 -46.436262 0.0001809047926 0.0011818762 0.002503347159 0.0003102017009 + 215 4 73.94744484 -46.43215123 -46.434505 0.0005884419203 0.0009156398008 0.001041637173 3.636510316e-05 + 216 4 74.2021224 -46.43937207 -46.438768 0.0001510167595 0.0008932396391 0.001098285027 7.635410844e-05 + 217 4 74.20389194 -46.43949397 -46.440254 0.0001900086608 0.000502460176 0.0006069892915 5.592074903e-05 + 218 4 73.66782167 -46.42229786 -46.42286 0.0001405350172 0.0005152736108 0.0007365242698 7.339770756e-05 + 219 4 73.46349993 -46.41360549 -46.418078 0.001118128508 0.001132432533 0.002028412187 0.0002324355004 + 220 4 74.30307454 -46.44200407 -46.440513 0.0003727676166 0.0007453119816 0.001158189967 0.0001270674696 + 221 4 73.21819832 -46.40306556 -46.409824 0.001689610925 0.0008129827577 0.001759573812 0.0002263779933 + 222 4 74.35772636 -46.44356289 -46.440329 0.0008084725995 0.000547666406 0.0009534044263 9.928667432e-05 + 223 4 74.17615527 -46.43837738 -46.43773 0.0001618451623 0.0007021766311 0.000926180328 7.194991709e-05 + 224 4 73.43860935 -46.41282208 -46.416525 0.0009257293928 0.0006236107992 0.0007573664899 4.936874917e-05 + 225 4 74.31356506 -46.44240467 -46.440293 0.0005279168378 0.0007419249252 0.0007725386722 1.336311633e-05 + 226 4 74.25452523 -46.44123444 -46.43839 0.0007111104861 0.0005560980711 0.0005612022808 9.046877182e-06 + 227 4 74.27331932 -46.44216077 -46.438916 0.0008111916537 0.0007444763728 0.001650878554 0.0002044036492 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.8565429 -279.068761 0.008842419523 1.256462937 1.756353161 0.051477507 - 229 24 828.0362386 -279.8906758 -279.784296 0.004432490554 0.9837362604 0.9057668891 0.04530614868 - 230 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503433 0.001565946359 0.02630578972 - 231 24 828.0362386 -279.6358344 -279.584238 0.002149848085 1.366344365 1.035572248 0.05866356809 - 232 24 828.0362386 -279.890679 -279.784283 0.00443316818 0.9837290842 0.9056396189 0.04530262093 - 233 24 828.0362386 -279.2626859 -279.302158 0.00164466906 1.823227496 1.771965137 0.06079518696 - 234 24 828.0362386 -279.6168585 -279.55564 0.002550771678 1.594742608 1.405626506 0.05621457826 - 235 24 828.0362386 -279.024762 -279.246939 0.009257376041 1.056637483 0.4813964151 0.05829914373 - 236 24 828.0362386 -279.2626909 -279.302157 0.001644419804 1.823235211 1.771953347 0.06079386829 - 237 24 828.0362386 -279.02461 -279.246935 0.009263540157 1.057239554 0.4809484798 0.05825119217 - 238 24 828.0362386 -279.985518 -279.896025 0.0037288749 0.5432874641 0.01060549839 0.0262491982 - 239 24 828.0362386 -279.6357454 -279.584237 0.002146182283 1.367395655 1.035836121 0.05866152337 - 240 24 828.0362386 -278.9679742 -279.124427 0.006518866753 1.537790203 1.809545887 0.06158995911 - 241 24 828.0362386 -279.3090025 -279.379366 0.002931810503 1.425871851 0.8982692706 0.0597426964 - 242 24 828.0362386 -279.3089672 -279.37937 0.002933449942 1.42610803 0.898081355 0.05974840266 - 243 24 828.0362386 -278.9679713 -279.124427 0.006518987217 1.537779408 1.809523374 0.0615901037 - 244 24 828.0362386 -279.9855692 -279.901657 0.003496340045 0.5437503444 0.001570374478 0.02630356435 - 245 24 828.0362386 -279.8927781 -279.79264 0.004172421011 0.9365657748 0.8392614852 0.04790548616 - 246 24 828.0362386 -279.985518 -279.896025 0.003728874899 0.543287463 0.01060243293 0.0262493683 - 247 24 828.0362386 -278.9127231 -279.206496 0.01224053829 0.6560191316 0.005326518563 0.04091282266 - 248 24 828.0362386 -279.6168637 -279.55564 0.002550987356 1.594742102 1.4056319 0.05621528543 - 249 24 828.0362386 -279.892787 -279.79264 0.004172793182 0.9364911788 0.8392625708 0.04790468457 + 228 24 828.0362386 -278.8565431 -279.068761 0.00884241053 1.256467488 1.756353161 0.05147748088 + 229 24 828.0362386 -279.8906755 -279.784296 0.004432481137 0.9837376748 0.9057668891 0.04530617567 + 230 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520363 0.001565946359 0.02630584952 + 231 24 828.0362386 -279.6358341 -279.584238 0.002149836895 1.366345904 1.035572248 0.05866362655 + 232 24 828.0362386 -279.8906788 -279.784283 0.004433158764 0.9837304986 0.9056396189 0.04530264792 + 233 24 828.0362386 -279.2626857 -279.302158 0.001644679061 1.823229154 1.771965137 0.06079521213 + 234 24 828.0362386 -279.6168583 -279.55564 0.002550761293 1.59474416 1.405626506 0.05621460711 + 235 24 828.0362386 -279.0247621 -279.246939 0.009257370765 1.056637844 0.4813964151 0.05829919761 + 236 24 828.0362386 -279.2626907 -279.302157 0.001644429805 1.823236869 1.771953347 0.06079389345 + 237 24 828.0362386 -279.0246102 -279.246935 0.009263534933 1.057239919 0.4809484798 0.05825124616 + 238 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891464 0.01060549839 0.02624925791 + 239 24 828.0362386 -279.6357451 -279.584237 0.002146171098 1.367397194 1.035836121 0.05866158171 + 240 24 828.0362386 -278.9679742 -279.124427 0.006518865028 1.537792854 1.809545887 0.06158995045 + 241 24 828.0362386 -279.3090023 -279.379366 0.002931819836 1.425872718 0.8982692706 0.05974280483 + 242 24 828.0362386 -279.308967 -279.37937 0.002933459274 1.426108897 0.898081355 0.05974851115 + 243 24 828.0362386 -278.9679713 -279.124427 0.006518985491 1.537782059 1.809523374 0.06159009503 + 244 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520374 0.001570374478 0.02630362414 + 245 24 828.0362386 -279.8927779 -279.79264 0.004172411542 0.9365672266 0.8392614852 0.04790551261 + 246 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891453 0.01060243293 0.02624942801 + 247 24 828.0362386 -278.9127235 -279.206496 0.01224052222 0.6560211144 0.005326518563 0.04091291383 + 248 24 828.0362386 -279.6168634 -279.55564 0.00255097697 1.594743654 1.4056319 0.05621531428 + 249 24 828.0362386 -279.8927868 -279.79264 0.004172783713 0.9364926305 0.8392625708 0.04790471101 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -344.9649922 -345.175835 0.007028094833 1.824275865 1.057395322 0.06767106212 - 251 30 1075.650827 -346.6372632 -346.361714 0.009184971937 1.212446362 1.220284939 0.05182279643 - 252 30 1075.650827 -346.0996792 -345.795524 0.01013850798 2.074559881 2.112860875 0.05606482283 - 253 30 1075.650827 -344.7280032 -345.164602 0.01455329455 2.055943496 1.765832199 0.0545384664 - 254 30 1075.650827 -346.8075692 -346.593523 0.007134872899 0.7292863081 0.01148867129 0.05478897035 - 255 30 1075.650827 -346.6119055 -346.396186 0.007190649998 1.417584921 0.9954683928 0.06448704265 - 256 30 1075.650827 -344.927849 -345.319406 0.01305189861 2.486024431 1.772040852 0.06040783095 - 257 30 1075.650827 -345.4538269 -345.594794 0.004698901737 2.654358849 1.516014157 0.07318786038 - 258 30 1075.650827 -346.0897537 -345.98566 0.003469789702 2.222053757 1.406252265 0.07377712375 - 259 30 1075.650827 -345.5371738 -345.383994 0.005105992678 1.942796632 0.963574308 0.06626680321 - 260 30 1075.650827 -346.8076141 -346.582564 0.007501671616 0.7294986697 0.0126740587 0.05485197859 - 261 30 1075.650827 -345.3513955 -345.452139 0.003358116903 3.516499349 2.787719406 0.0833137189 - 262 30 1075.650827 -346.8075718 -346.593523 0.007134958623 0.7292691472 0.01148834 0.05478819492 - 263 30 1075.650827 -345.4031277 -345.281949 0.004039288726 2.350925681 1.873142686 0.06504602591 - 264 30 1075.650827 -346.0710518 -345.928661 0.004746361529 2.713948369 2.100874472 0.07900703123 - 265 30 1075.650827 -344.7648314 -345.111657 0.0115608538 3.420286553 3.358068319 0.07195512437 - 266 30 1075.650827 -346.6271156 -346.367123 0.008666420776 1.309082813 1.335797131 0.05280237502 - 267 30 1075.650827 -346.8076229 -346.582565 0.00750192922 0.7290652079 0.01254743735 0.05484163416 - 268 30 1075.650827 -344.5588847 -344.91356 0.01182251118 2.831189284 3.441834403 0.07248927965 - 269 30 1075.650827 -346.1710412 -345.836703 0.01114460652 1.76643717 1.608769148 0.05038562968 - 270 30 1075.650827 -344.80319 -344.984307 0.006037234982 2.373757292 2.542628782 0.06899631184 - 271 30 1075.650827 -346.619143 -346.393931 0.00750706759 1.537444349 1.211680725 0.06667728989 + 250 30 1075.650827 -344.9649936 -345.175835 0.007028045401 1.824277067 1.057395322 0.06767088379 + 251 30 1075.650827 -346.6372643 -346.361714 0.009185008801 1.212447793 1.220284939 0.0518228667 + 252 30 1075.650827 -346.0996806 -345.795524 0.01013855364 2.074559425 2.112860875 0.05606480427 + 253 30 1075.650827 -344.7280048 -345.164602 0.01455323871 2.055944476 1.765832199 0.05453853965 + 254 30 1075.650827 -346.8075702 -346.593523 0.007134907583 0.7292885354 0.01148867129 0.05478892337 + 255 30 1075.650827 -346.6119066 -346.396186 0.007190686192 1.417586653 0.9954683928 0.06448697912 + 256 30 1075.650827 -344.9278501 -345.319406 0.01305186302 2.486024454 1.772040852 0.0604078804 + 257 30 1075.650827 -345.4538275 -345.594794 0.004698882831 2.654360962 1.516014157 0.07318802801 + 258 30 1075.650827 -346.0897545 -345.98566 0.00346981812 2.222056549 1.406252265 0.07377719261 + 259 30 1075.650827 -345.5371748 -345.383994 0.005106027107 1.94279858 0.963574308 0.06626681948 + 260 30 1075.650827 -346.8076152 -346.582564 0.007501706217 0.7295008894 0.0126740587 0.05485193126 + 261 30 1075.650827 -345.3513957 -345.452139 0.003358110458 3.516505089 2.787719406 0.0833138344 + 262 30 1075.650827 -346.8075728 -346.593523 0.007134993308 0.7292713747 0.01148834 0.05478814795 + 263 30 1075.650827 -345.4031291 -345.281949 0.004039338109 2.350924882 1.873142686 0.06504604962 + 264 30 1075.650827 -346.0710525 -345.928661 0.004746382876 2.71395353 2.100874472 0.07900720207 + 265 30 1075.650827 -344.7648319 -345.111657 0.01156083551 3.420290291 3.358068319 0.07195517952 + 266 30 1075.650827 -346.6271168 -346.367123 0.008666459828 1.309083618 1.335797131 0.05280244013 + 267 30 1075.650827 -346.8076239 -346.582565 0.007501963803 0.7290674311 0.01254743735 0.0548415869 + 268 30 1075.650827 -344.558886 -344.91356 0.01182246624 2.831191281 3.441834403 0.07248927525 + 269 30 1075.650827 -346.1710422 -345.836703 0.01114463898 1.766439383 1.608769148 0.05038575671 + 270 30 1075.650827 -344.8031917 -344.984307 0.006037177924 2.373757277 2.542628782 0.0689962124 + 271 30 1075.650827 -346.619144 -346.393931 0.007507101293 1.53744705 1.211680725 0.0666772296 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.231792 -1105.601723 0.003699309182 31.93365739 31.39853886 0.3605920438 - 273 100 2002.996789 -1100.0483 -1099.673012 0.003752881812 34.04378497 32.03167218 0.3801372404 - 274 100 2002.996789 -1122.950983 -1121.31506 0.01635922878 20.51804501 20.81076453 0.3053008452 + 272 100 2002.996789 -1105.231809 -1105.601723 0.003699138194 31.93361219 31.39853886 0.3605924612 + 273 100 2002.996789 -1100.048286 -1099.673012 0.003752740408 34.04382223 32.03167218 0.3801389343 + 274 100 2002.996789 -1122.950971 -1121.31506 0.01635910776 20.51802979 20.81076453 0.3053007331 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -279.9855176 -279.911828 0.003070401068 0.5432872547 0.002753093533 0.02662363109 - 276 48 1756.536679 -553.7206131 -555.359452 0.03414247756 1.327934241 0.003020630398 0.05062757505 - 277 40 1394.433693 -459.4032557 -459.216162 0.004677342867 5.707257775 5.0461364 0.06575510851 - 278 40 1394.433693 -460.9407014 -461.144076 0.005084365239 1.226822831 0.005582740008 0.05122547537 - 279 24 828.0362197 -279.8655607 -279.635146 0.009600610902 1.408375724 1.288799837 0.01913605472 - 280 30 1075.65076 -346.8075686 -346.592525 0.007168120862 0.7292871829 0.008446203407 0.0545558719 - 281 30 1075.65076 -346.0293144 -345.744506 0.009493613698 3.606298321 3.124961367 0.0570139916 + 275 24 828.0362197 -279.9855174 -279.911828 0.00307039097 0.543288937 0.002753093533 0.02662369048 + 276 48 1756.536679 -553.720609 -555.359452 0.0341425618 1.32792499 0.003020630398 0.05062733253 + 277 40 1394.433693 -459.4032432 -459.216162 0.004677029808 5.707232519 5.0461364 0.06575417121 + 278 40 1394.433693 -460.9406827 -461.144076 0.005084831715 1.226813498 0.005582740008 0.05122491857 + 279 24 828.0362197 -279.8655605 -279.635146 0.009600605095 1.408377316 1.288799837 0.01913613462 + 280 30 1075.65076 -346.8075697 -346.592525 0.007168155546 0.7292894102 0.008446203407 0.05455582493 + 281 30 1075.65076 -346.0293205 -345.744506 0.009493817024 3.606285447 3.124961367 0.05701335452 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -67.0021096 -66.990732 0.001422200411 2.60703787e-14 0 4.250969508e-15 - 283 8 97.336 -72.96680402 -72.957807 0.001124627087 3.773524369e-13 0 6.23442999e-14 - 284 8 140.608 -94.17243588 -94.145745 0.003336359862 1.552250892e-13 0 2.138296916e-14 - 285 8 148.877 -94.52476758 -94.554682 0.003739302767 1.513273305e-13 0 2.299437315e-14 - 286 8 103.823 -79.4027843 -79.438363 0.004447338001 3.128019921e-13 0 5.076423719e-14 - 287 8 287.496 -69.6488013 -69.627817 0.002623037281 2.303580727e-14 0 3.804919931e-15 - 288 8 226.981 -82.5857428 -82.604907 0.002395525023 1.948385656e-14 0 2.991996515e-15 - 289 8 64 14.91754962 14.89048 0.003383703009 1.311121193e-12 0 2.189143418e-13 - 290 8 157.464 -94.29253765 -94.367599 0.009382668586 7.283093784e-14 0 1.265997243e-14 - 291 8 195.112 -89.21981877 -89.248227 0.003551028811 6.140862651e-14 0 9.766840787e-15 - 292 8 205.379 -87.19055665 -87.211997 0.002680043619 5.806101694e-14 0 9.12591423e-15 - 293 8 166.375 -93.58572576 -93.66897 0.01040552996 6.398102027e-14 0 1.079845551e-14 - 294 8 68.921 -8.066154558 -7.989166 0.009623569715 1.515100764e-12 0 2.355101946e-13 - 295 8 216 -84.9634516 -84.982834 0.002422799416 2.468117965e-14 0 3.808086309e-15 - 296 8 175.616 -92.47115379 -92.536373 0.008152400831 6.796024276e-14 0 1.172118881e-14 - 297 8 74.088 -26.75167825 -26.77612 0.003055218998 1.342705393e-12 0 2.240627737e-13 - 298 8 250.047 -77.53664746 -77.544107 0.0009324425707 3.40035775e-14 0 5.629263689e-15 - 299 8 238.328 -80.09858879 -80.114217 0.00195352648 3.721929684e-14 0 5.33754263e-15 - 300 8 79.507 -42.08958867 -42.143041 0.006681541494 1.01413587e-12 0 1.644620364e-13 - 301 8 185.193 -90.9987096 -91.040671 0.005245175536 7.139606115e-14 0 1.073386579e-14 - 302 8 110.592 -84.43239313 -84.499231 0.00835473392 3.29267204e-13 0 5.241784867e-14 - 303 8 328.509 -61.71305458 -61.825173 0.01401480302 2.758053378e-14 0 4.502714044e-15 - 304 8 125 -91.17544034 -91.156873 0.002320917614 1.58668545e-13 0 2.62899222e-14 - 305 8 85.184 -54.66314958 -54.658744 0.0005506975507 9.547738767e-13 0 1.435990893e-13 - 306 8 274.625 -72.29366775 -72.277255 0.002051593261 2.759011182e-14 0 4.259388108e-15 - 307 8 262.144 -74.92790079 -74.923334 0.0005708486151 3.022510628e-14 0 4.93256115e-15 - 308 8 91.125 -64.83470341 -64.798066 0.004579676092 6.045890849e-13 0 9.477550235e-14 - 309 8 132.651 -93.09990098 -93.048342 0.006444873045 1.661474782e-13 0 2.626190151e-14 - 310 8 314.432 -64.3570834 -64.38702 0.003742074757 2.6627152e-14 0 4.932152342e-15 - 311 8 117.649 -88.30639474 -88.352871 0.005809532749 3.718246964e-13 0 6.108657724e-14 + 282 8 300.763 -67.00211072 -66.990732 0.001422340526 2.651635999e-14 0 4.496299415e-15 + 283 8 97.336 -72.96680397 -72.957807 0.00112462123 4.138151186e-13 0 6.631061533e-14 + 284 8 140.608 -94.17243561 -94.145745 0.003336326154 1.673692449e-13 0 2.404187472e-14 + 285 8 148.877 -94.5247675 -94.554682 0.003739312923 1.177295187e-13 0 1.964763325e-14 + 286 8 103.823 -79.40278453 -79.438363 0.004447308954 3.694816886e-13 0 6.439453841e-14 + 287 8 287.496 -69.64880149 -69.627817 0.002623060816 2.224194614e-14 0 3.564010735e-15 + 288 8 226.981 -82.58574187 -82.604907 0.002395640945 2.457311331e-14 0 3.26903369e-15 + 289 8 64 14.91754976 14.89048 0.003383720235 1.617184826e-12 0 2.671720383e-13 + 290 8 157.464 -94.2925378 -94.367599 0.009382649855 6.644959591e-14 0 1.107198171e-14 + 291 8 195.112 -89.21981891 -89.248227 0.003551011564 4.812363832e-14 0 7.213657893e-15 + 292 8 205.379 -87.19055643 -87.211997 0.002680071448 5.441242046e-14 0 9.816384952e-15 + 293 8 166.375 -93.58572611 -93.66897 0.01040548664 6.884833673e-14 0 1.177896312e-14 + 294 8 68.921 -8.066154085 -7.989166 0.009623510566 1.649852842e-12 0 2.642371793e-13 + 295 8 216 -84.963451 -84.982834 0.002422875025 2.491328031e-14 0 3.749941648e-15 + 296 8 175.616 -92.47115424 -92.536373 0.008152344748 7.201502359e-14 0 1.123793958e-14 + 297 8 74.088 -26.75167854 -26.77612 0.003055181999 1.193084873e-12 0 1.92865237e-13 + 298 8 250.047 -77.53664632 -77.544107 0.0009325849132 2.307666185e-14 0 3.635711645e-15 + 299 8 238.328 -80.09858767 -80.114217 0.001953666808 4.462620321e-14 0 6.223366295e-15 + 300 8 79.507 -42.08958939 -42.143041 0.006681451198 9.257392066e-13 0 1.61989823e-13 + 301 8 185.193 -90.99870998 -91.040671 0.005245127037 5.425124507e-14 0 8.470682662e-15 + 302 8 110.592 -84.43239362 -84.499231 0.008354672769 2.922476594e-13 0 4.951739741e-14 + 303 8 328.509 -61.71305818 -61.825173 0.01401435208 1.975787159e-14 0 2.944967659e-15 + 304 8 125 -91.17544063 -91.156873 0.002320953406 1.373431141e-13 0 2.120726391e-14 + 305 8 85.184 -54.66314991 -54.658744 0.0005507393391 6.498019988e-13 0 1.03139951e-13 + 306 8 274.625 -72.29366725 -72.277255 0.002051530782 2.719756268e-14 0 4.215441288e-15 + 307 8 262.144 -74.92789985 -74.923334 0.0005707312568 2.09774975e-14 0 3.177043718e-15 + 308 8 91.125 -64.83470334 -64.798066 0.00457966782 5.72434976e-13 0 8.216595723e-14 + 309 8 132.651 -93.09990078 -93.048342 0.006444846928 2.069825319e-13 0 3.182927816e-14 + 310 8 314.432 -64.35708568 -64.38702 0.003741790297 3.663453064e-14 0 5.697289325e-15 + 311 8 117.649 -88.30639533 -88.352871 0.005809459346 2.91835844e-13 0 4.497446889e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.68511706 -16.763625 0.03925396753 2.808666775e-15 0 8.881784197e-16 - 313 2 13.824 16.36897492 16.314145 0.0274149625 9.181960839e-13 0 3.079018522e-13 - 314 2 27 -21.21187321 -21.209071 0.00140110742 6.815283523e-14 0 2.368474948e-14 - 315 2 21.952 -15.77028649 -15.780524 0.005118757155 1.425491777e-13 0 5.477100255e-14 - 316 2 24.389 -19.01259468 -19.002205 0.005194838855 8.350379207e-14 0 2.592370762e-14 - 317 2 29.791 -22.64605006 -22.620568 0.01274102801 7.263540276e-14 0 2.723747154e-14 - 318 2 15.625 4.054805835 4.096885 0.02103958266 1.238995843e-12 0 3.623767952e-13 - 319 2 10.648 56.26548696 56.26276 0.001363478864 5.516348171e-12 0 1.716959908e-12 - 320 2 46.656 -22.58541599 -22.585113 0.0001514940573 4.899493581e-14 0 1.983598471e-14 - 321 2 50.653 -21.79073835 -21.795501 0.002381327165 1.031970068e-14 0 3.552713679e-15 - 322 2 12.167 33.08450331 33.110078 0.01278734337 3.323639124e-13 0 8.526512829e-14 - 323 2 54.872 -20.87706988 -20.885998 0.004464061509 7.064325638e-15 0 2.433238796e-15 - 324 2 39.304 -23.58125163 -23.601336 0.01004218385 4.143140511e-14 0 1.65793305e-14 - 325 2 42.875 -23.20441311 -23.207313 0.0014499456 5.172829197e-14 0 1.894780629e-14 - 326 2 59.319 -19.88594939 -19.898089 0.0060698064 1.073706784e-14 0 4.255854928e-15 - 327 2 32.768 -23.4251645 -23.405474 0.009845249193 2.610700715e-14 0 8.289665251e-15 - 328 2 17.576 -4.795746708 -4.781324 0.00721135418 2.930611958e-13 0 1.071735293e-13 - 329 2 64 -18.8457274 -18.864936 0.009604298412 3.833084184e-15 0 1.258252761e-15 - 330 2 68.921 -17.77479882 -17.813086 0.01914358791 3.662053439e-15 0 1.184237893e-15 - 331 2 19.683 -11.16052557 -11.197201 0.01833771644 1.393336531e-13 0 5.358676466e-14 - 332 2 35.937 -23.68631823 -23.696705 0.005193382818 2.461392239e-14 0 9.473903143e-15 + 312 2 74.088 -16.68511674 -16.763625 0.03925413136 2.264419547e-15 0 7.401486831e-16 + 313 2 13.824 16.36897512 16.314145 0.02741506046 1.276566703e-12 0 4.09746311e-13 + 314 2 27 -21.21187309 -21.209071 0.001401043567 5.024293136e-14 0 1.657932212e-14 + 315 2 21.952 -15.77028666 -15.780524 0.005118671171 3.088780127e-13 0 1.196080272e-13 + 316 2 24.389 -19.01259482 -19.002205 0.005194909925 5.762720599e-14 0 1.881828027e-14 + 317 2 29.791 -22.64604984 -22.620568 0.01274091911 3.657742603e-14 0 1.065814104e-14 + 318 2 15.625 4.054805397 4.096885 0.02103980173 1.189273226e-12 0 3.611925573e-13 + 319 2 10.648 56.26548696 56.26276 0.001363481826 4.717097082e-12 0 1.573778145e-12 + 320 2 46.656 -22.58541626 -22.585113 0.0001516282628 5.19489476e-14 0 2.10202226e-14 + 321 2 50.653 -21.79073862 -21.795501 0.002381191888 5.958081968e-15 0 2.072416313e-15 + 322 2 12.167 33.08450329 33.110078 0.01278735434 8.874675925e-14 0 3.3158661e-14 + 323 2 54.872 -20.87707002 -20.885998 0.004463988191 1.053235412e-14 0 3.950543596e-15 + 324 2 39.304 -23.5812516 -23.601336 0.01004220206 4.49386684e-14 0 1.421085472e-14 + 325 2 42.875 -23.20441324 -23.207313 0.001449878075 1.421085472e-14 0 4.736951572e-15 + 326 2 59.319 -19.88594934 -19.898089 0.006069829158 3.244411908e-14 0 1.261028319e-14 + 327 2 32.768 -23.42516447 -23.405474 0.009845236296 5.364480014e-14 0 2.131628207e-14 + 328 2 17.576 -4.79574662 -4.781324 0.007211310011 1.842793647e-13 0 6.217248938e-14 + 329 2 64 -18.84572718 -18.864936 0.009604411802 2.962444526e-15 0 9.62193288e-16 + 330 2 68.921 -17.77479849 -17.813086 0.01914375282 2.264419547e-15 0 7.401486831e-16 + 331 2 19.683 -11.16052541 -11.197201 0.0183377973 1.664570528e-13 0 6.75015599e-14 + 332 2 35.937 -23.68631826 -23.696705 0.005193369583 3.09718398e-14 0 1.184237893e-14 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.05306013 -19.075994 0.005733468451 4.408413042e-13 0 9.403357722e-14 - 334 4 140.608 -34.89181942 -34.873619 0.004550104571 4.205521867e-16 0 7.995930424e-17 - 335 4 97.336 -44.00233081 -43.950003 0.01308195237 1.415232996e-14 0 3.16034264e-15 - 336 4 54.872 -41.09543073 -40.991909 0.02588043152 8.555111775e-14 0 2.113066666e-14 - 337 4 59.319 -43.50775941 -43.453929 0.01345760365 1.271564819e-13 0 2.918043411e-14 - 338 4 103.823 -42.71001322 -42.686077 0.005984056153 8.662687574e-15 0 2.033238291e-15 - 339 4 148.877 -33.23623171 -33.224653 0.002894676947 3.760272681e-15 0 8.828200139e-16 - 340 4 42.875 -26.80205403 -26.862709 0.01516374165 2.367688093e-13 0 5.576442086e-14 - 341 4 195.112 -25.58225558 -25.519883 0.01559314534 9.021233341e-17 0 1.300644336e-17 - 342 4 32.768 3.439112974 3.463071 0.005989506394 3.930877064e-13 0 8.581098794e-14 - 343 4 157.464 -31.61362046 -31.59595 0.004417614868 1.924212144e-15 0 4.524692264e-16 - 344 4 64 -45.0779547 -45.100466 0.005627824292 5.472373328e-14 0 1.295332123e-14 - 345 4 68.921 -46.02881414 -46.052258 0.005860964727 1.17170799e-14 0 2.588328905e-15 - 346 4 166.375 -30.03606118 -30.001189 0.008718044874 2.021501328e-15 0 4.889817521e-16 - 347 4 216 -22.76239183 -22.8504 0.02200204218 1.362657892e-17 0 1.605907726e-18 - 348 4 35.937 -9.17132059 -9.164691 0.001657397395 9.335605084e-13 0 1.959636157e-13 - 349 4 205.379 -24.16544433 -24.150343 0.003775332804 7.126234547e-17 0 9.892218775e-18 - 350 4 74.088 -46.43582521 -46.426795 0.002257552952 4.111390445e-14 0 1.003166541e-14 - 351 4 175.616 -28.50766676 -28.451145 0.01413044051 1.532300669e-14 0 4.243533957e-15 - 352 4 27 40.38767458 40.341566 0.01152714455 1.152275905e-12 0 2.851052558e-13 - 353 4 29.791 19.56248813 19.617912 0.01385596784 1.913277365e-12 0 5.114462095e-13 - 354 4 185.193 -27.02575709 -26.954384 0.01784327272 7.327680688e-17 0 1.026311054e-17 - 355 4 79.507 -46.3711418 -46.323696 0.0118614497 3.760963284e-14 0 9.767365343e-15 - 356 4 85.184 -45.90295967 -45.828947 0.01850316635 4.777396813e-14 0 1.033233938e-14 - 357 4 125 -38.2088673 -38.16029 0.01214432513 1.230604971e-14 0 3.353043138e-15 - 358 4 46.656 -32.88896997 -32.919741 0.007692757204 3.143002556e-13 0 6.911890042e-14 - 359 4 110.592 -41.29854744 -41.272675 0.006468108987 4.280348441e-14 0 1.221890865e-14 - 360 4 117.649 -39.80075561 -39.753322 0.01185840254 7.977033164e-15 0 1.638216837e-15 - 361 4 50.653 -37.5950753 -37.547435 0.01191007619 2.082774854e-13 0 4.787316377e-14 - 362 4 132.651 -36.55944735 -36.52595 0.008374337676 3.607358902e-15 0 8.827652613e-16 - 363 4 91.125 -45.09230604 -45.016087 0.0190547608 1.041675348e-14 0 2.551158559e-15 + 333 4 39.304 -19.0530601 -19.075994 0.00573347424 4.870371327e-13 0 1.158494597e-13 + 334 4 140.608 -34.89181988 -34.873619 0.004550220471 3.571521848e-16 0 6.145437519e-17 + 335 4 97.336 -44.0023309 -43.950003 0.01308197621 1.258804826e-14 0 3.086324954e-15 + 336 4 54.872 -41.09543083 -40.991909 0.02588045765 7.511529054e-14 0 1.643072252e-14 + 337 4 59.319 -43.50775917 -43.453929 0.01345754157 1.48328674e-13 0 3.591347416e-14 + 338 4 103.823 -42.71001295 -42.686077 0.005983988388 1.158954979e-14 0 2.702058254e-15 + 339 4 148.877 -33.23623206 -33.224653 0.002894765836 3.760274875e-15 0 8.828209033e-16 + 340 4 42.875 -26.80205389 -26.862709 0.01516377827 1.89090911e-13 0 4.283726152e-14 + 341 4 195.112 -25.58225506 -25.519883 0.01559301548 9.021076414e-17 0 1.300620875e-17 + 342 4 32.768 3.439113073 3.463071 0.005989481831 5.149794242e-13 0 1.212085987e-13 + 343 4 157.464 -31.61362058 -31.59595 0.004417644795 1.924210302e-15 0 4.524687152e-16 + 344 4 64 -45.07795443 -45.100466 0.005627893676 8.514576411e-14 0 2.04250796e-14 + 345 4 68.921 -46.02881398 -46.052258 0.005861004125 3.112390759e-14 0 6.640644387e-15 + 346 4 166.375 -30.036061 -30.001189 0.008718001183 2.021500767e-15 0 4.889815791e-16 + 347 4 216 -22.76239204 -22.8504 0.02200199108 1.362634334e-17 0 1.605879963e-18 + 348 4 35.937 -9.171320375 -9.164691 0.001657343655 9.474410518e-13 0 2.141435177e-13 + 349 4 205.379 -24.16544409 -24.150343 0.003775271327 7.126159632e-17 0 9.892077977e-18 + 350 4 74.088 -46.43582521 -46.426795 0.002257552775 2.937909011e-14 0 6.608476981e-15 + 351 4 175.616 -28.50766632 -28.451145 0.01413033122 1.241622685e-14 0 3.379996616e-15 + 352 4 27 40.3876743 40.341566 0.01152707469 9.429935267e-13 0 2.463954797e-13 + 353 4 29.791 19.56248847 19.617912 0.01385588305 1.979869349e-12 0 5.348169824e-13 + 354 4 185.193 -27.02575652 -26.954384 0.01784312891 7.327716062e-17 0 1.026317441e-17 + 355 4 79.507 -46.37114198 -46.323696 0.01186149579 3.510812338e-14 0 9.471312029e-15 + 356 4 85.184 -45.90296 -45.828947 0.01850324956 8.279161442e-14 0 2.294426778e-14 + 357 4 125 -38.2088675 -38.16029 0.01214437563 1.094273598e-14 0 3.093989755e-15 + 358 4 46.656 -32.88896973 -32.919741 0.007692818206 3.722873472e-13 0 9.33252318e-14 + 359 4 110.592 -41.29854704 -41.272675 0.006468010849 3.124001447e-14 0 8.656937841e-15 + 360 4 117.649 -39.8007555 -39.753322 0.01185837394 6.979305395e-15 0 1.480935345e-15 + 361 4 50.653 -37.59507535 -37.547435 0.01191008722 1.626035248e-13 0 4.03236472e-14 + 362 4 132.651 -36.55944776 -36.52595 0.008374440174 3.586800027e-15 0 8.642625101e-16 + 363 4 91.125 -45.09230638 -45.016087 0.01905484377 1.010713419e-14 0 2.218133085e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 218bbaee87..289b4f5778 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -4,12 +4,12 @@ --------------------------------------------------------------------------------------------------- Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 diff --git a/examples/PACKAGES/pod/Ta/dump_dd b/examples/PACKAGES/pod/Ta/dump_dd deleted file mode 100644 index ead6584951..0000000000 --- a/examples/PACKAGES/pod/Ta/dump_dd +++ /dev/null @@ -1,25 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -16 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_dd[1] c_dd[2] c_dd[3] c_dd[4] c_dd[5] c_dd[6] c_dd[7] c_dd[8] c_dd[9] c_dd[10] c_dd[11] c_dd[12] c_dd[13] c_dd[14] c_dd[15] c_dd[16] c_dd[17] c_dd[18] c_dd[19] c_dd[20] c_dd[21] c_dd[22] c_dd[23] c_dd[24] c_dd[25] c_dd[26] c_dd[27] c_dd[28] c_dd[29] c_dd[30] c_dd[31] c_dd[32] c_dd[33] c_dd[34] c_dd[35] c_dd[36] c_dd[37] c_dd[38] c_dd[39] c_dd[40] c_dd[41] c_dd[42] c_dd[43] c_dd[44] c_dd[45] c_dd[46] c_dd[47] c_dd[48] c_dd[49] c_dd[50] c_dd[51] c_dd[52] c_dd[53] c_dd[54] c_dd[55] c_dd[56] c_dd[57] c_dd[58] c_dd[59] c_dd[60] c_dd[61] c_dd[62] c_dd[63] c_dd[64] c_dd[65] c_dd[66] c_dd[67] c_dd[68] c_dd[69] c_dd[70] c_dd[71] c_dd[72] c_dd[73] c_dd[74] c_dd[75] c_dd[76] c_dd[77] c_dd[78] c_dd[79] c_dd[80] c_dd[81] c_dd[82] c_dd[83] c_dd[84] c_dd[85] c_dd[86] c_dd[87] c_dd[88] c_dd[89] c_dd[90] c_dd[91] c_dd[92] c_dd[93] c_dd[94] c_dd[95] c_dd[96] c_dd[97] c_dd[98] c_dd[99] c_dd[100] c_dd[101] c_dd[102] c_dd[103] c_dd[104] c_dd[105] c_dd[106] c_dd[107] c_dd[108] c_dd[109] c_dd[110] c_dd[111] c_dd[112] c_dd[113] c_dd[114] c_dd[115] c_dd[116] c_dd[117] c_dd[118] c_dd[119] c_dd[120] c_dd[121] c_dd[122] c_dd[123] c_dd[124] c_dd[125] c_dd[126] c_dd[127] c_dd[128] c_dd[129] c_dd[130] c_dd[131] c_dd[132] c_dd[133] c_dd[134] c_dd[135] c_dd[136] c_dd[137] c_dd[138] c_dd[139] c_dd[140] c_dd[141] c_dd[142] c_dd[143] c_dd[144] c_dd[145] c_dd[146] c_dd[147] c_dd[148] c_dd[149] c_dd[150] c_dd[151] c_dd[152] c_dd[153] c_dd[154] c_dd[155] c_dd[156] c_dd[157] c_dd[158] c_dd[159] c_dd[160] c_dd[161] c_dd[162] c_dd[163] c_dd[164] c_dd[165] c_dd[166] c_dd[167] c_dd[168] c_dd[169] c_dd[170] c_dd[171] c_dd[172] c_dd[173] c_dd[174] c_dd[175] c_dd[176] c_dd[177] c_dd[178] c_dd[179] c_dd[180] c_dd[181] c_dd[182] c_dd[183] c_dd[184] c_dd[185] c_dd[186] c_dd[187] c_dd[188] c_dd[189] c_dd[190] c_dd[191] c_dd[192] c_dd[193] c_dd[194] c_dd[195] c_dd[196] c_dd[197] c_dd[198] c_dd[199] c_dd[200] c_dd[201] c_dd[202] c_dd[203] c_dd[204] c_dd[205] c_dd[206] c_dd[207] c_dd[208] c_dd[209] c_dd[210] c_dd[211] c_dd[212] c_dd[213] c_dd[214] c_dd[215] c_dd[216] c_dd[217] c_dd[218] c_dd[219] c_dd[220] c_dd[221] c_dd[222] c_dd[223] c_dd[224] c_dd[225] c_dd[226] c_dd[227] c_dd[228] c_dd[229] c_dd[230] c_dd[231] c_dd[232] c_dd[233] c_dd[234] c_dd[235] c_dd[236] c_dd[237] c_dd[238] c_dd[239] c_dd[240] c_dd[241] c_dd[242] c_dd[243] c_dd[244] c_dd[245] c_dd[246] c_dd[247] c_dd[248] c_dd[249] c_dd[250] c_dd[251] c_dd[252] c_dd[253] c_dd[254] c_dd[255] c_dd[256] c_dd[257] c_dd[258] c_dd[259] c_dd[260] c_dd[261] c_dd[262] c_dd[263] c_dd[264] c_dd[265] c_dd[266] c_dd[267] c_dd[268] c_dd[269] c_dd[270] c_dd[271] c_dd[272] c_dd[273] c_dd[274] c_dd[275] c_dd[276] c_dd[277] c_dd[278] c_dd[279] c_dd[280] c_dd[281] c_dd[282] c_dd[283] c_dd[284] c_dd[285] c_dd[286] c_dd[287] c_dd[288] c_dd[289] c_dd[290] c_dd[291] c_dd[292] c_dd[293] c_dd[294] c_dd[295] c_dd[296] c_dd[297] c_dd[298] c_dd[299] c_dd[300] c_dd[301] c_dd[302] c_dd[303] c_dd[304] c_dd[305] c_dd[306] c_dd[307] c_dd[308] c_dd[309] c_dd[310] c_dd[311] c_dd[312] c_dd[313] c_dd[314] c_dd[315] c_dd[316] c_dd[317] c_dd[318] c_dd[319] c_dd[320] c_dd[321] c_dd[322] c_dd[323] c_dd[324] c_dd[325] c_dd[326] c_dd[327] c_dd[328] c_dd[329] c_dd[330] c_dd[331] c_dd[332] c_dd[333] c_dd[334] c_dd[335] c_dd[336] c_dd[337] c_dd[338] c_dd[339] c_dd[340] c_dd[341] c_dd[342] c_dd[343] c_dd[344] c_dd[345] c_dd[346] c_dd[347] c_dd[348] c_dd[349] c_dd[350] c_dd[351] c_dd[352] c_dd[353] c_dd[354] c_dd[355] c_dd[356] c_dd[357] c_dd[358] c_dd[359] c_dd[360] c_dd[361] c_dd[362] c_dd[363] c_dd[364] c_dd[365] c_dd[366] c_dd[367] c_dd[368] c_dd[369] c_dd[370] c_dd[371] c_dd[372] c_dd[373] c_dd[374] c_dd[375] c_dd[376] c_dd[377] c_dd[378] c_dd[379] c_dd[380] c_dd[381] c_dd[382] c_dd[383] c_dd[384] c_dd[385] c_dd[386] c_dd[387] c_dd[388] c_dd[389] c_dd[390] c_dd[391] c_dd[392] c_dd[393] c_dd[394] c_dd[395] c_dd[396] c_dd[397] c_dd[398] c_dd[399] c_dd[400] c_dd[401] c_dd[402] c_dd[403] c_dd[404] c_dd[405] c_dd[406] c_dd[407] c_dd[408] c_dd[409] c_dd[410] c_dd[411] c_dd[412] c_dd[413] c_dd[414] c_dd[415] c_dd[416] c_dd[417] c_dd[418] c_dd[419] c_dd[420] c_dd[421] c_dd[422] c_dd[423] c_dd[424] c_dd[425] c_dd[426] c_dd[427] c_dd[428] c_dd[429] c_dd[430] c_dd[431] c_dd[432] c_dd[433] c_dd[434] c_dd[435] c_dd[436] c_dd[437] c_dd[438] c_dd[439] c_dd[440] c_dd[441] c_dd[442] c_dd[443] c_dd[444] c_dd[445] c_dd[446] c_dd[447] c_dd[448] c_dd[449] c_dd[450] c_dd[451] c_dd[452] c_dd[453] c_dd[454] c_dd[455] c_dd[456] c_dd[457] c_dd[458] c_dd[459] c_dd[460] c_dd[461] c_dd[462] c_dd[463] c_dd[464] c_dd[465] c_dd[466] c_dd[467] c_dd[468] c_dd[469] c_dd[470] c_dd[471] c_dd[472] c_dd[473] c_dd[474] c_dd[475] c_dd[476] c_dd[477] c_dd[478] c_dd[479] c_dd[480] c_dd[481] c_dd[482] c_dd[483] c_dd[484] c_dd[485] c_dd[486] c_dd[487] c_dd[488] c_dd[489] c_dd[490] c_dd[491] c_dd[492] c_dd[493] c_dd[494] c_dd[495] c_dd[496] c_dd[497] c_dd[498] c_dd[499] c_dd[500] c_dd[501] c_dd[502] c_dd[503] c_dd[504] c_dd[505] c_dd[506] c_dd[507] c_dd[508] c_dd[509] c_dd[510] c_dd[511] c_dd[512] c_dd[513] c_dd[514] c_dd[515] c_dd[516] c_dd[517] c_dd[518] c_dd[519] c_dd[520] c_dd[521] c_dd[522] c_dd[523] c_dd[524] c_dd[525] c_dd[526] c_dd[527] c_dd[528] c_dd[529] c_dd[530] c_dd[531] c_dd[532] c_dd[533] c_dd[534] c_dd[535] c_dd[536] c_dd[537] c_dd[538] c_dd[539] c_dd[540] c_dd[541] c_dd[542] c_dd[543] c_dd[544] c_dd[545] c_dd[546] c_dd[547] c_dd[548] c_dd[549] c_dd[550] c_dd[551] c_dd[552] c_dd[553] c_dd[554] c_dd[555] c_dd[556] c_dd[557] c_dd[558] c_dd[559] c_dd[560] c_dd[561] c_dd[562] c_dd[563] c_dd[564] c_dd[565] c_dd[566] c_dd[567] c_dd[568] c_dd[569] c_dd[570] c_dd[571] c_dd[572] c_dd[573] c_dd[574] c_dd[575] c_dd[576] c_dd[577] c_dd[578] c_dd[579] c_dd[580] c_dd[581] c_dd[582] c_dd[583] c_dd[584] c_dd[585] c_dd[586] c_dd[587] c_dd[588] c_dd[589] c_dd[590] c_dd[591] c_dd[592] c_dd[593] c_dd[594] c_dd[595] c_dd[596] c_dd[597] c_dd[598] c_dd[599] c_dd[600] c_dd[601] c_dd[602] c_dd[603] c_dd[604] c_dd[605] c_dd[606] c_dd[607] c_dd[608] c_dd[609] c_dd[610] c_dd[611] c_dd[612] c_dd[613] c_dd[614] c_dd[615] c_dd[616] c_dd[617] c_dd[618] c_dd[619] c_dd[620] c_dd[621] c_dd[622] c_dd[623] c_dd[624] c_dd[625] c_dd[626] c_dd[627] c_dd[628] c_dd[629] c_dd[630] c_dd[631] c_dd[632] c_dd[633] c_dd[634] c_dd[635] c_dd[636] c_dd[637] c_dd[638] c_dd[639] c_dd[640] c_dd[641] c_dd[642] c_dd[643] c_dd[644] c_dd[645] c_dd[646] c_dd[647] c_dd[648] c_dd[649] c_dd[650] c_dd[651] c_dd[652] c_dd[653] c_dd[654] c_dd[655] c_dd[656] c_dd[657] c_dd[658] c_dd[659] c_dd[660] c_dd[661] c_dd[662] c_dd[663] c_dd[664] c_dd[665] c_dd[666] c_dd[667] c_dd[668] c_dd[669] c_dd[670] c_dd[671] c_dd[672] c_dd[673] c_dd[674] c_dd[675] c_dd[676] c_dd[677] c_dd[678] c_dd[679] c_dd[680] c_dd[681] c_dd[682] c_dd[683] c_dd[684] c_dd[685] c_dd[686] c_dd[687] c_dd[688] c_dd[689] c_dd[690] c_dd[691] c_dd[692] c_dd[693] c_dd[694] c_dd[695] c_dd[696] c_dd[697] c_dd[698] c_dd[699] c_dd[700] c_dd[701] c_dd[702] c_dd[703] c_dd[704] c_dd[705] c_dd[706] c_dd[707] c_dd[708] c_dd[709] c_dd[710] c_dd[711] c_dd[712] c_dd[713] c_dd[714] c_dd[715] c_dd[716] c_dd[717] c_dd[718] c_dd[719] c_dd[720] c_dd[721] c_dd[722] c_dd[723] c_dd[724] c_dd[725] c_dd[726] c_dd[727] c_dd[728] c_dd[729] c_dd[730] c_dd[731] c_dd[732] c_dd[733] c_dd[734] c_dd[735] c_dd[736] c_dd[737] c_dd[738] c_dd[739] c_dd[740] c_dd[741] c_dd[742] c_dd[743] c_dd[744] c_dd[745] c_dd[746] c_dd[747] c_dd[748] c_dd[749] c_dd[750] c_dd[751] c_dd[752] c_dd[753] c_dd[754] c_dd[755] c_dd[756] c_dd[757] c_dd[758] c_dd[759] c_dd[760] c_dd[761] c_dd[762] c_dd[763] c_dd[764] c_dd[765] c_dd[766] c_dd[767] c_dd[768] c_dd[769] c_dd[770] c_dd[771] c_dd[772] c_dd[773] c_dd[774] c_dd[775] c_dd[776] c_dd[777] c_dd[778] c_dd[779] c_dd[780] c_dd[781] c_dd[782] c_dd[783] c_dd[784] c_dd[785] c_dd[786] c_dd[787] c_dd[788] c_dd[789] c_dd[790] c_dd[791] c_dd[792] c_dd[793] c_dd[794] c_dd[795] c_dd[796] c_dd[797] c_dd[798] c_dd[799] c_dd[800] c_dd[801] c_dd[802] c_dd[803] c_dd[804] c_dd[805] c_dd[806] c_dd[807] c_dd[808] c_dd[809] c_dd[810] c_dd[811] c_dd[812] c_dd[813] c_dd[814] c_dd[815] c_dd[816] c_dd[817] c_dd[818] c_dd[819] c_dd[820] c_dd[821] c_dd[822] c_dd[823] c_dd[824] c_dd[825] c_dd[826] c_dd[827] c_dd[828] c_dd[829] c_dd[830] c_dd[831] c_dd[832] c_dd[833] c_dd[834] c_dd[835] c_dd[836] c_dd[837] c_dd[838] c_dd[839] c_dd[840] c_dd[841] c_dd[842] c_dd[843] c_dd[844] c_dd[845] c_dd[846] c_dd[847] c_dd[848] c_dd[849] c_dd[850] c_dd[851] c_dd[852] c_dd[853] c_dd[854] c_dd[855] c_dd[856] c_dd[857] c_dd[858] c_dd[859] c_dd[860] c_dd[861] c_dd[862] c_dd[863] c_dd[864] c_dd[865] c_dd[866] c_dd[867] c_dd[868] c_dd[869] c_dd[870] c_dd[871] c_dd[872] c_dd[873] c_dd[874] c_dd[875] c_dd[876] c_dd[877] c_dd[878] c_dd[879] c_dd[880] c_dd[881] c_dd[882] c_dd[883] c_dd[884] c_dd[885] c_dd[886] c_dd[887] c_dd[888] c_dd[889] c_dd[890] c_dd[891] c_dd[892] c_dd[893] c_dd[894] c_dd[895] c_dd[896] c_dd[897] c_dd[898] c_dd[899] c_dd[900] c_dd[901] c_dd[902] c_dd[903] c_dd[904] c_dd[905] c_dd[906] c_dd[907] c_dd[908] c_dd[909] c_dd[910] c_dd[911] c_dd[912] c_dd[913] c_dd[914] c_dd[915] c_dd[916] c_dd[917] c_dd[918] c_dd[919] c_dd[920] c_dd[921] c_dd[922] c_dd[923] c_dd[924] c_dd[925] c_dd[926] c_dd[927] c_dd[928] c_dd[929] c_dd[930] c_dd[931] c_dd[932] c_dd[933] c_dd[934] c_dd[935] c_dd[936] c_dd[937] c_dd[938] c_dd[939] c_dd[940] c_dd[941] c_dd[942] c_dd[943] c_dd[944] c_dd[945] c_dd[946] c_dd[947] c_dd[948] c_dd[949] c_dd[950] c_dd[951] c_dd[952] c_dd[953] c_dd[954] c_dd[955] c_dd[956] c_dd[957] c_dd[958] c_dd[959] c_dd[960] c_dd[961] c_dd[962] c_dd[963] c_dd[964] c_dd[965] c_dd[966] c_dd[967] c_dd[968] c_dd[969] c_dd[970] c_dd[971] c_dd[972] c_dd[973] c_dd[974] c_dd[975] c_dd[976] c_dd[977] c_dd[978] c_dd[979] c_dd[980] c_dd[981] c_dd[982] c_dd[983] c_dd[984] c_dd[985] c_dd[986] c_dd[987] c_dd[988] c_dd[989] c_dd[990] c_dd[991] c_dd[992] c_dd[993] c_dd[994] c_dd[995] c_dd[996] c_dd[997] c_dd[998] c_dd[999] c_dd[1000] c_dd[1001] c_dd[1002] c_dd[1003] c_dd[1004] c_dd[1005] c_dd[1006] c_dd[1007] c_dd[1008] c_dd[1009] c_dd[1010] c_dd[1011] c_dd[1012] c_dd[1013] c_dd[1014] c_dd[1015] c_dd[1016] c_dd[1017] c_dd[1018] c_dd[1019] c_dd[1020] c_dd[1021] c_dd[1022] c_dd[1023] c_dd[1024] c_dd[1025] c_dd[1026] c_dd[1027] c_dd[1028] c_dd[1029] c_dd[1030] c_dd[1031] c_dd[1032] c_dd[1033] c_dd[1034] c_dd[1035] c_dd[1036] c_dd[1037] c_dd[1038] c_dd[1039] c_dd[1040] c_dd[1041] c_dd[1042] c_dd[1043] c_dd[1044] c_dd[1045] c_dd[1046] c_dd[1047] c_dd[1048] c_dd[1049] c_dd[1050] c_dd[1051] c_dd[1052] c_dd[1053] c_dd[1054] c_dd[1055] c_dd[1056] c_dd[1057] c_dd[1058] c_dd[1059] c_dd[1060] c_dd[1061] c_dd[1062] c_dd[1063] c_dd[1064] c_dd[1065] c_dd[1066] c_dd[1067] c_dd[1068] c_dd[1069] c_dd[1070] c_dd[1071] c_dd[1072] c_dd[1073] c_dd[1074] c_dd[1075] c_dd[1076] c_dd[1077] c_dd[1078] c_dd[1079] c_dd[1080] c_dd[1081] c_dd[1082] c_dd[1083] c_dd[1084] c_dd[1085] c_dd[1086] c_dd[1087] c_dd[1088] c_dd[1089] c_dd[1090] c_dd[1091] c_dd[1092] c_dd[1093] c_dd[1094] c_dd[1095] c_dd[1096] c_dd[1097] c_dd[1098] c_dd[1099] c_dd[1100] c_dd[1101] c_dd[1102] c_dd[1103] c_dd[1104] c_dd[1105] c_dd[1106] c_dd[1107] c_dd[1108] c_dd[1109] c_dd[1110] c_dd[1111] c_dd[1112] c_dd[1113] c_dd[1114] c_dd[1115] c_dd[1116] c_dd[1117] c_dd[1118] c_dd[1119] c_dd[1120] c_dd[1121] c_dd[1122] c_dd[1123] c_dd[1124] c_dd[1125] c_dd[1126] c_dd[1127] c_dd[1128] c_dd[1129] c_dd[1130] c_dd[1131] c_dd[1132] c_dd[1133] c_dd[1134] c_dd[1135] c_dd[1136] c_dd[1137] c_dd[1138] c_dd[1139] c_dd[1140] c_dd[1141] c_dd[1142] c_dd[1143] c_dd[1144] c_dd[1145] c_dd[1146] c_dd[1147] c_dd[1148] c_dd[1149] c_dd[1150] c_dd[1151] c_dd[1152] c_dd[1153] c_dd[1154] c_dd[1155] c_dd[1156] c_dd[1157] c_dd[1158] c_dd[1159] c_dd[1160] c_dd[1161] c_dd[1162] c_dd[1163] c_dd[1164] c_dd[1165] c_dd[1166] c_dd[1167] c_dd[1168] c_dd[1169] c_dd[1170] c_dd[1171] c_dd[1172] c_dd[1173] c_dd[1174] c_dd[1175] c_dd[1176] c_dd[1177] c_dd[1178] c_dd[1179] c_dd[1180] c_dd[1181] c_dd[1182] c_dd[1183] c_dd[1184] c_dd[1185] c_dd[1186] c_dd[1187] c_dd[1188] c_dd[1189] c_dd[1190] c_dd[1191] c_dd[1192] c_dd[1193] c_dd[1194] c_dd[1195] c_dd[1196] c_dd[1197] c_dd[1198] c_dd[1199] c_dd[1200] c_dd[1201] c_dd[1202] c_dd[1203] c_dd[1204] c_dd[1205] c_dd[1206] c_dd[1207] c_dd[1208] c_dd[1209] c_dd[1210] c_dd[1211] c_dd[1212] c_dd[1213] c_dd[1214] c_dd[1215] c_dd[1216] c_dd[1217] c_dd[1218] c_dd[1219] c_dd[1220] c_dd[1221] c_dd[1222] c_dd[1223] c_dd[1224] c_dd[1225] c_dd[1226] c_dd[1227] c_dd[1228] c_dd[1229] c_dd[1230] c_dd[1231] c_dd[1232] c_dd[1233] c_dd[1234] c_dd[1235] c_dd[1236] c_dd[1237] c_dd[1238] c_dd[1239] c_dd[1240] c_dd[1241] c_dd[1242] c_dd[1243] c_dd[1244] c_dd[1245] c_dd[1246] c_dd[1247] c_dd[1248] c_dd[1249] c_dd[1250] c_dd[1251] c_dd[1252] c_dd[1253] c_dd[1254] c_dd[1255] c_dd[1256] c_dd[1257] c_dd[1258] c_dd[1259] c_dd[1260] c_dd[1261] c_dd[1262] c_dd[1263] c_dd[1264] c_dd[1265] c_dd[1266] c_dd[1267] c_dd[1268] c_dd[1269] c_dd[1270] c_dd[1271] c_dd[1272] c_dd[1273] c_dd[1274] c_dd[1275] c_dd[1276] c_dd[1277] c_dd[1278] c_dd[1279] c_dd[1280] c_dd[1281] c_dd[1282] c_dd[1283] c_dd[1284] c_dd[1285] c_dd[1286] c_dd[1287] c_dd[1288] c_dd[1289] c_dd[1290] c_dd[1291] c_dd[1292] c_dd[1293] c_dd[1294] c_dd[1295] c_dd[1296] c_dd[1297] c_dd[1298] c_dd[1299] c_dd[1300] c_dd[1301] c_dd[1302] c_dd[1303] c_dd[1304] c_dd[1305] c_dd[1306] c_dd[1307] c_dd[1308] c_dd[1309] c_dd[1310] c_dd[1311] c_dd[1312] c_dd[1313] c_dd[1314] c_dd[1315] c_dd[1316] c_dd[1317] c_dd[1318] c_dd[1319] c_dd[1320] c_dd[1321] c_dd[1322] c_dd[1323] c_dd[1324] c_dd[1325] c_dd[1326] c_dd[1327] c_dd[1328] c_dd[1329] c_dd[1330] c_dd[1331] c_dd[1332] c_dd[1333] c_dd[1334] c_dd[1335] c_dd[1336] c_dd[1337] c_dd[1338] c_dd[1339] c_dd[1340] c_dd[1341] c_dd[1342] c_dd[1343] c_dd[1344] c_dd[1345] c_dd[1346] c_dd[1347] c_dd[1348] c_dd[1349] c_dd[1350] c_dd[1351] c_dd[1352] c_dd[1353] c_dd[1354] c_dd[1355] c_dd[1356] c_dd[1357] c_dd[1358] c_dd[1359] c_dd[1360] c_dd[1361] c_dd[1362] c_dd[1363] c_dd[1364] c_dd[1365] c_dd[1366] c_dd[1367] c_dd[1368] c_dd[1369] c_dd[1370] c_dd[1371] c_dd[1372] c_dd[1373] c_dd[1374] c_dd[1375] c_dd[1376] c_dd[1377] c_dd[1378] c_dd[1379] c_dd[1380] c_dd[1381] c_dd[1382] c_dd[1383] c_dd[1384] c_dd[1385] c_dd[1386] c_dd[1387] c_dd[1388] c_dd[1389] c_dd[1390] c_dd[1391] c_dd[1392] c_dd[1393] c_dd[1394] c_dd[1395] c_dd[1396] c_dd[1397] c_dd[1398] c_dd[1399] c_dd[1400] c_dd[1401] c_dd[1402] c_dd[1403] c_dd[1404] c_dd[1405] c_dd[1406] c_dd[1407] c_dd[1408] c_dd[1409] c_dd[1410] c_dd[1411] c_dd[1412] c_dd[1413] c_dd[1414] c_dd[1415] c_dd[1416] c_dd[1417] c_dd[1418] c_dd[1419] c_dd[1420] c_dd[1421] c_dd[1422] c_dd[1423] c_dd[1424] c_dd[1425] c_dd[1426] c_dd[1427] c_dd[1428] c_dd[1429] c_dd[1430] c_dd[1431] c_dd[1432] c_dd[1433] c_dd[1434] c_dd[1435] c_dd[1436] c_dd[1437] c_dd[1438] c_dd[1439] c_dd[1440] c_dd[1441] c_dd[1442] c_dd[1443] c_dd[1444] c_dd[1445] c_dd[1446] c_dd[1447] c_dd[1448] c_dd[1449] c_dd[1450] c_dd[1451] c_dd[1452] c_dd[1453] c_dd[1454] c_dd[1455] c_dd[1456] c_dd[1457] c_dd[1458] c_dd[1459] c_dd[1460] c_dd[1461] c_dd[1462] c_dd[1463] c_dd[1464] c_dd[1465] c_dd[1466] c_dd[1467] c_dd[1468] c_dd[1469] c_dd[1470] c_dd[1471] c_dd[1472] c_dd[1473] c_dd[1474] c_dd[1475] c_dd[1476] c_dd[1477] c_dd[1478] c_dd[1479] c_dd[1480] c_dd[1481] c_dd[1482] c_dd[1483] c_dd[1484] c_dd[1485] c_dd[1486] c_dd[1487] c_dd[1488] c_dd[1489] c_dd[1490] c_dd[1491] c_dd[1492] c_dd[1493] c_dd[1494] c_dd[1495] c_dd[1496] c_dd[1497] c_dd[1498] c_dd[1499] c_dd[1500] c_dd[1501] c_dd[1502] c_dd[1503] c_dd[1504] c_dd[1505] c_dd[1506] c_dd[1507] c_dd[1508] c_dd[1509] c_dd[1510] c_dd[1511] c_dd[1512] c_dd[1513] c_dd[1514] c_dd[1515] c_dd[1516] c_dd[1517] c_dd[1518] c_dd[1519] c_dd[1520] c_dd[1521] c_dd[1522] c_dd[1523] c_dd[1524] c_dd[1525] c_dd[1526] c_dd[1527] c_dd[1528] c_dd[1529] c_dd[1530] c_dd[1531] c_dd[1532] c_dd[1533] c_dd[1534] c_dd[1535] c_dd[1536] c_dd[1537] c_dd[1538] c_dd[1539] c_dd[1540] c_dd[1541] c_dd[1542] c_dd[1543] c_dd[1544] c_dd[1545] c_dd[1546] c_dd[1547] c_dd[1548] c_dd[1549] c_dd[1550] c_dd[1551] c_dd[1552] c_dd[1553] c_dd[1554] c_dd[1555] c_dd[1556] c_dd[1557] c_dd[1558] c_dd[1559] c_dd[1560] c_dd[1561] c_dd[1562] c_dd[1563] c_dd[1564] c_dd[1565] c_dd[1566] c_dd[1567] c_dd[1568] c_dd[1569] c_dd[1570] c_dd[1571] c_dd[1572] c_dd[1573] c_dd[1574] c_dd[1575] c_dd[1576] c_dd[1577] c_dd[1578] c_dd[1579] c_dd[1580] c_dd[1581] c_dd[1582] c_dd[1583] c_dd[1584] c_dd[1585] c_dd[1586] c_dd[1587] c_dd[1588] c_dd[1589] c_dd[1590] c_dd[1591] c_dd[1592] c_dd[1593] c_dd[1594] c_dd[1595] c_dd[1596] c_dd[1597] c_dd[1598] c_dd[1599] c_dd[1600] c_dd[1601] c_dd[1602] c_dd[1603] c_dd[1604] c_dd[1605] c_dd[1606] c_dd[1607] c_dd[1608] c_dd[1609] c_dd[1610] c_dd[1611] c_dd[1612] c_dd[1613] c_dd[1614] c_dd[1615] c_dd[1616] c_dd[1617] c_dd[1618] c_dd[1619] c_dd[1620] c_dd[1621] c_dd[1622] c_dd[1623] c_dd[1624] c_dd[1625] c_dd[1626] c_dd[1627] c_dd[1628] c_dd[1629] c_dd[1630] c_dd[1631] c_dd[1632] c_dd[1633] c_dd[1634] c_dd[1635] c_dd[1636] c_dd[1637] c_dd[1638] c_dd[1639] c_dd[1640] c_dd[1641] c_dd[1642] c_dd[1643] c_dd[1644] c_dd[1645] c_dd[1646] c_dd[1647] c_dd[1648] c_dd[1649] c_dd[1650] c_dd[1651] c_dd[1652] c_dd[1653] c_dd[1654] c_dd[1655] c_dd[1656] c_dd[1657] c_dd[1658] c_dd[1659] c_dd[1660] c_dd[1661] c_dd[1662] c_dd[1663] c_dd[1664] c_dd[1665] c_dd[1666] c_dd[1667] c_dd[1668] c_dd[1669] c_dd[1670] c_dd[1671] c_dd[1672] c_dd[1673] c_dd[1674] c_dd[1675] c_dd[1676] c_dd[1677] c_dd[1678] c_dd[1679] c_dd[1680] c_dd[1681] c_dd[1682] c_dd[1683] c_dd[1684] c_dd[1685] c_dd[1686] c_dd[1687] c_dd[1688] c_dd[1689] c_dd[1690] c_dd[1691] c_dd[1692] c_dd[1693] c_dd[1694] c_dd[1695] c_dd[1696] c_dd[1697] c_dd[1698] c_dd[1699] c_dd[1700] c_dd[1701] c_dd[1702] c_dd[1703] c_dd[1704] c_dd[1705] c_dd[1706] c_dd[1707] c_dd[1708] c_dd[1709] c_dd[1710] c_dd[1711] c_dd[1712] c_dd[1713] c_dd[1714] c_dd[1715] c_dd[1716] c_dd[1717] c_dd[1718] c_dd[1719] c_dd[1720] c_dd[1721] c_dd[1722] c_dd[1723] c_dd[1724] c_dd[1725] c_dd[1726] c_dd[1727] c_dd[1728] c_dd[1729] c_dd[1730] c_dd[1731] c_dd[1732] c_dd[1733] c_dd[1734] c_dd[1735] c_dd[1736] c_dd[1737] c_dd[1738] c_dd[1739] c_dd[1740] c_dd[1741] c_dd[1742] c_dd[1743] c_dd[1744] c_dd[1745] c_dd[1746] c_dd[1747] c_dd[1748] c_dd[1749] c_dd[1750] c_dd[1751] c_dd[1752] c_dd[1753] c_dd[1754] c_dd[1755] c_dd[1756] c_dd[1757] c_dd[1758] c_dd[1759] c_dd[1760] c_dd[1761] c_dd[1762] c_dd[1763] c_dd[1764] c_dd[1765] c_dd[1766] c_dd[1767] c_dd[1768] c_dd[1769] c_dd[1770] c_dd[1771] c_dd[1772] c_dd[1773] c_dd[1774] c_dd[1775] c_dd[1776] c_dd[1777] c_dd[1778] c_dd[1779] c_dd[1780] c_dd[1781] c_dd[1782] c_dd[1783] c_dd[1784] c_dd[1785] c_dd[1786] c_dd[1787] c_dd[1788] c_dd[1789] c_dd[1790] c_dd[1791] c_dd[1792] c_dd[1793] c_dd[1794] c_dd[1795] c_dd[1796] c_dd[1797] c_dd[1798] c_dd[1799] c_dd[1800] c_dd[1801] c_dd[1802] c_dd[1803] c_dd[1804] c_dd[1805] c_dd[1806] c_dd[1807] c_dd[1808] c_dd[1809] c_dd[1810] c_dd[1811] c_dd[1812] c_dd[1813] c_dd[1814] c_dd[1815] c_dd[1816] c_dd[1817] c_dd[1818] c_dd[1819] c_dd[1820] c_dd[1821] c_dd[1822] c_dd[1823] c_dd[1824] c_dd[1825] c_dd[1826] c_dd[1827] c_dd[1828] c_dd[1829] c_dd[1830] c_dd[1831] c_dd[1832] c_dd[1833] c_dd[1834] c_dd[1835] c_dd[1836] c_dd[1837] c_dd[1838] c_dd[1839] c_dd[1840] c_dd[1841] c_dd[1842] c_dd[1843] c_dd[1844] c_dd[1845] c_dd[1846] c_dd[1847] c_dd[1848] c_dd[1849] c_dd[1850] c_dd[1851] c_dd[1852] c_dd[1853] c_dd[1854] c_dd[1855] c_dd[1856] c_dd[1857] c_dd[1858] c_dd[1859] c_dd[1860] c_dd[1861] c_dd[1862] c_dd[1863] c_dd[1864] c_dd[1865] c_dd[1866] c_dd[1867] c_dd[1868] c_dd[1869] c_dd[1870] c_dd[1871] c_dd[1872] c_dd[1873] c_dd[1874] c_dd[1875] c_dd[1876] c_dd[1877] c_dd[1878] c_dd[1879] c_dd[1880] c_dd[1881] c_dd[1882] c_dd[1883] c_dd[1884] c_dd[1885] c_dd[1886] c_dd[1887] c_dd[1888] c_dd[1889] c_dd[1890] c_dd[1891] c_dd[1892] c_dd[1893] c_dd[1894] c_dd[1895] c_dd[1896] c_dd[1897] c_dd[1898] c_dd[1899] c_dd[1900] c_dd[1901] c_dd[1902] c_dd[1903] c_dd[1904] c_dd[1905] c_dd[1906] c_dd[1907] c_dd[1908] c_dd[1909] c_dd[1910] c_dd[1911] c_dd[1912] c_dd[1913] c_dd[1914] c_dd[1915] c_dd[1916] c_dd[1917] c_dd[1918] c_dd[1919] c_dd[1920] c_dd[1921] c_dd[1922] c_dd[1923] c_dd[1924] c_dd[1925] c_dd[1926] c_dd[1927] c_dd[1928] c_dd[1929] c_dd[1930] c_dd[1931] c_dd[1932] c_dd[1933] c_dd[1934] c_dd[1935] c_dd[1936] c_dd[1937] c_dd[1938] c_dd[1939] c_dd[1940] c_dd[1941] c_dd[1942] c_dd[1943] c_dd[1944] c_dd[1945] c_dd[1946] c_dd[1947] c_dd[1948] c_dd[1949] c_dd[1950] c_dd[1951] c_dd[1952] c_dd[1953] c_dd[1954] c_dd[1955] c_dd[1956] c_dd[1957] c_dd[1958] c_dd[1959] c_dd[1960] c_dd[1961] c_dd[1962] c_dd[1963] c_dd[1964] c_dd[1965] c_dd[1966] c_dd[1967] c_dd[1968] c_dd[1969] c_dd[1970] c_dd[1971] c_dd[1972] c_dd[1973] c_dd[1974] c_dd[1975] c_dd[1976] c_dd[1977] c_dd[1978] c_dd[1979] c_dd[1980] c_dd[1981] c_dd[1982] c_dd[1983] c_dd[1984] c_dd[1985] c_dd[1986] c_dd[1987] c_dd[1988] c_dd[1989] c_dd[1990] c_dd[1991] c_dd[1992] c_dd[1993] c_dd[1994] c_dd[1995] c_dd[1996] c_dd[1997] c_dd[1998] c_dd[1999] c_dd[2000] c_dd[2001] c_dd[2002] c_dd[2003] c_dd[2004] c_dd[2005] c_dd[2006] c_dd[2007] c_dd[2008] c_dd[2009] c_dd[2010] c_dd[2011] c_dd[2012] c_dd[2013] c_dd[2014] c_dd[2015] c_dd[2016] c_dd[2017] c_dd[2018] c_dd[2019] c_dd[2020] c_dd[2021] c_dd[2022] c_dd[2023] c_dd[2024] c_dd[2025] c_dd[2026] c_dd[2027] c_dd[2028] c_dd[2029] c_dd[2030] c_dd[2031] c_dd[2032] c_dd[2033] c_dd[2034] c_dd[2035] c_dd[2036] c_dd[2037] c_dd[2038] c_dd[2039] c_dd[2040] c_dd[2041] c_dd[2042] c_dd[2043] c_dd[2044] c_dd[2045] c_dd[2046] c_dd[2047] c_dd[2048] c_dd[2049] c_dd[2050] c_dd[2051] c_dd[2052] c_dd[2053] c_dd[2054] c_dd[2055] c_dd[2056] c_dd[2057] c_dd[2058] c_dd[2059] c_dd[2060] c_dd[2061] c_dd[2062] c_dd[2063] c_dd[2064] c_dd[2065] c_dd[2066] c_dd[2067] c_dd[2068] c_dd[2069] c_dd[2070] c_dd[2071] c_dd[2072] c_dd[2073] c_dd[2074] c_dd[2075] c_dd[2076] c_dd[2077] c_dd[2078] c_dd[2079] c_dd[2080] c_dd[2081] c_dd[2082] c_dd[2083] c_dd[2084] c_dd[2085] c_dd[2086] c_dd[2087] c_dd[2088] c_dd[2089] c_dd[2090] c_dd[2091] c_dd[2092] c_dd[2093] c_dd[2094] c_dd[2095] c_dd[2096] c_dd[2097] c_dd[2098] c_dd[2099] c_dd[2100] c_dd[2101] c_dd[2102] c_dd[2103] c_dd[2104] c_dd[2105] c_dd[2106] c_dd[2107] c_dd[2108] c_dd[2109] c_dd[2110] c_dd[2111] c_dd[2112] c_dd[2113] c_dd[2114] c_dd[2115] c_dd[2116] c_dd[2117] c_dd[2118] c_dd[2119] c_dd[2120] c_dd[2121] c_dd[2122] c_dd[2123] c_dd[2124] c_dd[2125] c_dd[2126] c_dd[2127] c_dd[2128] c_dd[2129] c_dd[2130] c_dd[2131] c_dd[2132] c_dd[2133] c_dd[2134] c_dd[2135] c_dd[2136] c_dd[2137] c_dd[2138] c_dd[2139] c_dd[2140] c_dd[2141] c_dd[2142] c_dd[2143] c_dd[2144] c_dd[2145] c_dd[2146] c_dd[2147] c_dd[2148] c_dd[2149] c_dd[2150] c_dd[2151] c_dd[2152] c_dd[2153] c_dd[2154] c_dd[2155] c_dd[2156] c_dd[2157] c_dd[2158] c_dd[2159] c_dd[2160] c_dd[2161] c_dd[2162] c_dd[2163] c_dd[2164] c_dd[2165] c_dd[2166] c_dd[2167] c_dd[2168] c_dd[2169] c_dd[2170] c_dd[2171] c_dd[2172] c_dd[2173] c_dd[2174] c_dd[2175] c_dd[2176] c_dd[2177] c_dd[2178] c_dd[2179] c_dd[2180] c_dd[2181] c_dd[2182] c_dd[2183] c_dd[2184] c_dd[2185] c_dd[2186] c_dd[2187] c_dd[2188] c_dd[2189] c_dd[2190] c_dd[2191] c_dd[2192] c_dd[2193] c_dd[2194] c_dd[2195] c_dd[2196] c_dd[2197] c_dd[2198] c_dd[2199] c_dd[2200] c_dd[2201] c_dd[2202] c_dd[2203] c_dd[2204] c_dd[2205] c_dd[2206] c_dd[2207] c_dd[2208] c_dd[2209] c_dd[2210] c_dd[2211] c_dd[2212] c_dd[2213] c_dd[2214] c_dd[2215] c_dd[2216] c_dd[2217] c_dd[2218] c_dd[2219] c_dd[2220] c_dd[2221] c_dd[2222] c_dd[2223] c_dd[2224] c_dd[2225] c_dd[2226] c_dd[2227] c_dd[2228] c_dd[2229] c_dd[2230] c_dd[2231] c_dd[2232] c_dd[2233] c_dd[2234] c_dd[2235] c_dd[2236] c_dd[2237] c_dd[2238] c_dd[2239] c_dd[2240] c_dd[2241] c_dd[2242] c_dd[2243] c_dd[2244] c_dd[2245] c_dd[2246] c_dd[2247] c_dd[2248] c_dd[2249] c_dd[2250] c_dd[2251] c_dd[2252] c_dd[2253] c_dd[2254] c_dd[2255] c_dd[2256] c_dd[2257] c_dd[2258] c_dd[2259] c_dd[2260] c_dd[2261] c_dd[2262] c_dd[2263] c_dd[2264] c_dd[2265] c_dd[2266] c_dd[2267] c_dd[2268] c_dd[2269] c_dd[2270] c_dd[2271] c_dd[2272] c_dd[2273] c_dd[2274] c_dd[2275] c_dd[2276] c_dd[2277] c_dd[2278] c_dd[2279] c_dd[2280] c_dd[2281] c_dd[2282] c_dd[2283] c_dd[2284] c_dd[2285] c_dd[2286] c_dd[2287] c_dd[2288] c_dd[2289] c_dd[2290] c_dd[2291] c_dd[2292] c_dd[2293] c_dd[2294] c_dd[2295] c_dd[2296] c_dd[2297] c_dd[2298] c_dd[2299] c_dd[2300] c_dd[2301] c_dd[2302] c_dd[2303] c_dd[2304] c_dd[2305] c_dd[2306] c_dd[2307] c_dd[2308] c_dd[2309] c_dd[2310] c_dd[2311] c_dd[2312] c_dd[2313] c_dd[2314] c_dd[2315] c_dd[2316] c_dd[2317] c_dd[2318] c_dd[2319] c_dd[2320] c_dd[2321] c_dd[2322] c_dd[2323] c_dd[2324] c_dd[2325] c_dd[2326] c_dd[2327] c_dd[2328] c_dd[2329] c_dd[2330] c_dd[2331] c_dd[2332] c_dd[2333] c_dd[2334] c_dd[2335] c_dd[2336] c_dd[2337] c_dd[2338] c_dd[2339] c_dd[2340] c_dd[2341] c_dd[2342] c_dd[2343] c_dd[2344] c_dd[2345] c_dd[2346] c_dd[2347] c_dd[2348] c_dd[2349] c_dd[2350] c_dd[2351] c_dd[2352] c_dd[2353] c_dd[2354] c_dd[2355] c_dd[2356] c_dd[2357] c_dd[2358] c_dd[2359] c_dd[2360] c_dd[2361] c_dd[2362] c_dd[2363] c_dd[2364] c_dd[2365] c_dd[2366] c_dd[2367] c_dd[2368] c_dd[2369] c_dd[2370] c_dd[2371] c_dd[2372] c_dd[2373] c_dd[2374] c_dd[2375] c_dd[2376] c_dd[2377] c_dd[2378] c_dd[2379] c_dd[2380] c_dd[2381] c_dd[2382] c_dd[2383] c_dd[2384] c_dd[2385] c_dd[2386] c_dd[2387] c_dd[2388] c_dd[2389] c_dd[2390] c_dd[2391] c_dd[2392] c_dd[2393] c_dd[2394] c_dd[2395] c_dd[2396] c_dd[2397] c_dd[2398] c_dd[2399] c_dd[2400] c_dd[2401] c_dd[2402] c_dd[2403] c_dd[2404] c_dd[2405] c_dd[2406] c_dd[2407] c_dd[2408] c_dd[2409] c_dd[2410] c_dd[2411] c_dd[2412] c_dd[2413] c_dd[2414] c_dd[2415] c_dd[2416] c_dd[2417] c_dd[2418] c_dd[2419] c_dd[2420] c_dd[2421] c_dd[2422] c_dd[2423] c_dd[2424] c_dd[2425] c_dd[2426] c_dd[2427] c_dd[2428] c_dd[2429] c_dd[2430] c_dd[2431] c_dd[2432] c_dd[2433] c_dd[2434] c_dd[2435] c_dd[2436] c_dd[2437] c_dd[2438] c_dd[2439] c_dd[2440] c_dd[2441] c_dd[2442] c_dd[2443] c_dd[2444] c_dd[2445] c_dd[2446] c_dd[2447] c_dd[2448] c_dd[2449] c_dd[2450] c_dd[2451] c_dd[2452] c_dd[2453] c_dd[2454] c_dd[2455] c_dd[2456] c_dd[2457] c_dd[2458] c_dd[2459] c_dd[2460] c_dd[2461] c_dd[2462] c_dd[2463] c_dd[2464] c_dd[2465] c_dd[2466] c_dd[2467] c_dd[2468] c_dd[2469] c_dd[2470] c_dd[2471] c_dd[2472] c_dd[2473] c_dd[2474] c_dd[2475] c_dd[2476] c_dd[2477] c_dd[2478] c_dd[2479] c_dd[2480] c_dd[2481] c_dd[2482] c_dd[2483] c_dd[2484] c_dd[2485] c_dd[2486] c_dd[2487] c_dd[2488] c_dd[2489] c_dd[2490] c_dd[2491] c_dd[2492] c_dd[2493] c_dd[2494] c_dd[2495] c_dd[2496] c_dd[2497] c_dd[2498] c_dd[2499] c_dd[2500] c_dd[2501] c_dd[2502] c_dd[2503] c_dd[2504] c_dd[2505] c_dd[2506] c_dd[2507] c_dd[2508] c_dd[2509] c_dd[2510] c_dd[2511] c_dd[2512] c_dd[2513] c_dd[2514] c_dd[2515] c_dd[2516] c_dd[2517] c_dd[2518] c_dd[2519] c_dd[2520] c_dd[2521] c_dd[2522] c_dd[2523] c_dd[2524] c_dd[2525] c_dd[2526] c_dd[2527] c_dd[2528] c_dd[2529] c_dd[2530] c_dd[2531] c_dd[2532] c_dd[2533] c_dd[2534] c_dd[2535] c_dd[2536] c_dd[2537] c_dd[2538] c_dd[2539] c_dd[2540] c_dd[2541] c_dd[2542] c_dd[2543] c_dd[2544] c_dd[2545] c_dd[2546] c_dd[2547] c_dd[2548] c_dd[2549] c_dd[2550] c_dd[2551] c_dd[2552] c_dd[2553] c_dd[2554] c_dd[2555] c_dd[2556] c_dd[2557] c_dd[2558] c_dd[2559] c_dd[2560] c_dd[2561] c_dd[2562] c_dd[2563] c_dd[2564] c_dd[2565] c_dd[2566] c_dd[2567] c_dd[2568] c_dd[2569] c_dd[2570] c_dd[2571] c_dd[2572] c_dd[2573] c_dd[2574] c_dd[2575] c_dd[2576] c_dd[2577] c_dd[2578] c_dd[2579] c_dd[2580] c_dd[2581] c_dd[2582] c_dd[2583] c_dd[2584] c_dd[2585] c_dd[2586] c_dd[2587] c_dd[2588] c_dd[2589] c_dd[2590] c_dd[2591] c_dd[2592] c_dd[2593] c_dd[2594] c_dd[2595] c_dd[2596] c_dd[2597] c_dd[2598] c_dd[2599] c_dd[2600] c_dd[2601] c_dd[2602] c_dd[2603] c_dd[2604] c_dd[2605] c_dd[2606] c_dd[2607] c_dd[2608] c_dd[2609] c_dd[2610] c_dd[2611] c_dd[2612] c_dd[2613] c_dd[2614] c_dd[2615] c_dd[2616] c_dd[2617] c_dd[2618] c_dd[2619] c_dd[2620] c_dd[2621] c_dd[2622] c_dd[2623] c_dd[2624] c_dd[2625] c_dd[2626] c_dd[2627] c_dd[2628] c_dd[2629] c_dd[2630] c_dd[2631] c_dd[2632] c_dd[2633] c_dd[2634] c_dd[2635] c_dd[2636] c_dd[2637] c_dd[2638] c_dd[2639] c_dd[2640] c_dd[2641] c_dd[2642] c_dd[2643] c_dd[2644] c_dd[2645] c_dd[2646] c_dd[2647] c_dd[2648] c_dd[2649] c_dd[2650] c_dd[2651] c_dd[2652] c_dd[2653] c_dd[2654] c_dd[2655] c_dd[2656] c_dd[2657] c_dd[2658] c_dd[2659] c_dd[2660] c_dd[2661] c_dd[2662] c_dd[2663] c_dd[2664] c_dd[2665] c_dd[2666] c_dd[2667] c_dd[2668] c_dd[2669] c_dd[2670] c_dd[2671] c_dd[2672] c_dd[2673] c_dd[2674] c_dd[2675] c_dd[2676] c_dd[2677] c_dd[2678] c_dd[2679] c_dd[2680] c_dd[2681] c_dd[2682] c_dd[2683] c_dd[2684] c_dd[2685] c_dd[2686] c_dd[2687] c_dd[2688] c_dd[2689] c_dd[2690] c_dd[2691] c_dd[2692] c_dd[2693] c_dd[2694] c_dd[2695] c_dd[2696] c_dd[2697] c_dd[2698] c_dd[2699] c_dd[2700] c_dd[2701] c_dd[2702] c_dd[2703] c_dd[2704] c_dd[2705] c_dd[2706] c_dd[2707] c_dd[2708] c_dd[2709] c_dd[2710] c_dd[2711] c_dd[2712] c_dd[2713] c_dd[2714] c_dd[2715] c_dd[2716] c_dd[2717] c_dd[2718] c_dd[2719] c_dd[2720] c_dd[2721] c_dd[2722] c_dd[2723] c_dd[2724] c_dd[2725] c_dd[2726] c_dd[2727] c_dd[2728] c_dd[2729] c_dd[2730] c_dd[2731] c_dd[2732] c_dd[2733] c_dd[2734] c_dd[2735] c_dd[2736] c_dd[2737] c_dd[2738] c_dd[2739] c_dd[2740] c_dd[2741] c_dd[2742] c_dd[2743] c_dd[2744] c_dd[2745] c_dd[2746] c_dd[2747] c_dd[2748] c_dd[2749] c_dd[2750] c_dd[2751] c_dd[2752] c_dd[2753] c_dd[2754] c_dd[2755] c_dd[2756] c_dd[2757] c_dd[2758] c_dd[2759] c_dd[2760] c_dd[2761] c_dd[2762] c_dd[2763] c_dd[2764] c_dd[2765] c_dd[2766] c_dd[2767] c_dd[2768] c_dd[2769] c_dd[2770] c_dd[2771] c_dd[2772] c_dd[2773] c_dd[2774] c_dd[2775] c_dd[2776] c_dd[2777] c_dd[2778] c_dd[2779] c_dd[2780] c_dd[2781] c_dd[2782] c_dd[2783] c_dd[2784] c_dd[2785] c_dd[2786] c_dd[2787] c_dd[2788] c_dd[2789] c_dd[2790] c_dd[2791] c_dd[2792] c_dd[2793] c_dd[2794] c_dd[2795] c_dd[2796] c_dd[2797] c_dd[2798] c_dd[2799] c_dd[2800] c_dd[2801] c_dd[2802] c_dd[2803] c_dd[2804] c_dd[2805] c_dd[2806] c_dd[2807] c_dd[2808] c_dd[2809] c_dd[2810] c_dd[2811] c_dd[2812] c_dd[2813] c_dd[2814] c_dd[2815] c_dd[2816] c_dd[2817] c_dd[2818] c_dd[2819] c_dd[2820] c_dd[2821] c_dd[2822] c_dd[2823] c_dd[2824] c_dd[2825] c_dd[2826] c_dd[2827] c_dd[2828] c_dd[2829] c_dd[2830] c_dd[2831] c_dd[2832] c_dd[2833] c_dd[2834] c_dd[2835] c_dd[2836] c_dd[2837] c_dd[2838] c_dd[2839] c_dd[2840] c_dd[2841] c_dd[2842] c_dd[2843] c_dd[2844] c_dd[2845] c_dd[2846] c_dd[2847] c_dd[2848] c_dd[2849] c_dd[2850] c_dd[2851] c_dd[2852] c_dd[2853] c_dd[2854] c_dd[2855] c_dd[2856] c_dd[2857] c_dd[2858] c_dd[2859] c_dd[2860] c_dd[2861] c_dd[2862] c_dd[2863] c_dd[2864] c_dd[2865] c_dd[2866] c_dd[2867] c_dd[2868] c_dd[2869] c_dd[2870] c_dd[2871] c_dd[2872] c_dd[2873] c_dd[2874] c_dd[2875] c_dd[2876] c_dd[2877] c_dd[2878] c_dd[2879] c_dd[2880] c_dd[2881] c_dd[2882] c_dd[2883] c_dd[2884] c_dd[2885] c_dd[2886] c_dd[2887] c_dd[2888] c_dd[2889] c_dd[2890] c_dd[2891] c_dd[2892] c_dd[2893] c_dd[2894] c_dd[2895] c_dd[2896] c_dd[2897] c_dd[2898] c_dd[2899] c_dd[2900] c_dd[2901] c_dd[2902] c_dd[2903] c_dd[2904] c_dd[2905] c_dd[2906] c_dd[2907] c_dd[2908] c_dd[2909] c_dd[2910] c_dd[2911] c_dd[2912] c_dd[2913] c_dd[2914] c_dd[2915] c_dd[2916] c_dd[2917] c_dd[2918] c_dd[2919] c_dd[2920] c_dd[2921] c_dd[2922] c_dd[2923] c_dd[2924] c_dd[2925] c_dd[2926] c_dd[2927] c_dd[2928] -1 -0.856132 0.593222 -2.86084 -7.10128 -5.05555 5.20314 -15.1809 -1.74794 -5.09676 -0.922509 -3.11508 25.6236 0.0564101 8.08493 0.369188 4.59873 107.382 -9.90739 34.9552 -3.02748 21.3336 -273.599 10.2632 -98.7453 3.6802 -64.7675 364.475 -3.72898 109.016 -0.937594 60.8223 -201.891 -15.6904 -67.6831 -5.57495 -8.4059 -5.32775 -22.8246 830.091 1.34722 266.963 0.384199 8.20031 0.463011 82.4416 -3022.97 176.62 -993.467 59.5287 46.6855 59.417 -322.765 -7905.97 174.567 -2791.24 44.1184 40.8778 44.6917 -1037.95 -2386.62 -5066.67 -0.635088 1.85601 -0.365118 -8.84895 -10.4586 5.50054 -11.2614 -0.563553 -3.93619 -0.806978 -2.47706 80.1686 0.19229 26.4062 0.11656 16.1885 13.7048 -8.79543 1.33127 -9.56974 -0.287023 -340.934 -20.0511 -116.773 -7.99316 -70.401 754.004 4.74973 239.749 6.09728 141.406 -149.765 -5.13977 -51.5855 -1.60604 -7.32301 -1.74981 -18.3023 2597.1 4.55627 859.239 1.49841 3.22742 1.51667 282.089 -385.811 163.88 -68.0512 63.9204 178.308 53.0974 19.2056 -9851.67 -415.107 -3357.31 -134.216 -191.386 -144.838 -1172.16 -1770.42 1049.07 0.603588 -1.07643 1.27259 7.67838 5.77429 -5.46089 10.7028 0.862251 3.5257 0.591333 2.42573 -46.4954 -0.563351 -15.3944 -0.237119 -9.00331 -47.7671 10.118 -16.6508 8.30358 -12.0848 295.834 9.93174 100.709 14.5892 62.2271 -416.292 -3.13553 -129.728 1.2601 -75.2712 142.337 7.78091 47.1184 2.55487 5.40275 2.62421 15.4629 -1506.24 -12.4006 -500.052 -4.35695 -5.53288 -4.21109 -165.354 1344.71 -185.746 462.601 -59.5677 -151.331 -61.1272 163.567 8548.46 216.351 2901.32 81.0365 313.505 81.7304 999.859 1682.61 1337.32 0.415392 0.0863898 2.48114 1.05812 0.193004 -2.3989 7.36572 0.0484753 2.23724 0.0404297 1.23867 3.73152 -0.121431 0.701357 -0.0738916 -0.0133624 -93.1304 0.912471 -31.4326 0.526727 -18.1343 40.7675 0.171254 10.6557 -1.03848 5.41793 -13.9144 -1.73773 -4.72609 -1.14614 -2.77359 97.9567 0.523516 30.75 0.125366 0.468559 0.139884 8.95996 120.885 -2.60378 28.5964 -0.983665 -1.56279 -0.953065 1.54966 2621.76 -9.04368 882.572 -7.606 -1.09715 -3.92545 299.874 1178.02 6.74766 337.737 3.28053 -15.5326 2.00855 75.617 1157.98 3728.92 0.351263 0.0745546 2.07348 0.805986 0.839254 -2.34878 6.22858 0.0704319 2.13969 0.128101 1.35255 3.22031 0.150204 1.44151 0.278563 1.11513 -77.8288 0.677625 -26.679 0.904601 -15.3943 31.0532 3.85332 9.46477 2.27622 5.30282 -60.5052 -1.52507 -17.9636 -1.03979 -10.5479 82.8338 0.703712 28.2001 0.249213 1.22885 0.263424 9.80114 104.324 3.26015 42.739 1.22216 6.04465 1.19441 19.6745 2190.99 -5.96395 745.273 -4.99246 -9.63289 -2.68728 258.316 897.317 76.8576 283.231 22.842 47.2564 23.673 84.7679 979.205 3158.34 0.467764 0.08042 2.8843 1.38669 -0.626664 -2.50578 8.29438 0.285913 2.7588 0.196111 1.63714 3.47366 0.180947 1.43892 0.0980219 0.883709 -108.263 4.33754 -37.2412 2.6873 -21.7406 53.4267 -1.14253 14.9195 -0.0989172 8.32795 45.1788 0.480043 13.6142 0.604221 7.75698 110.307 2.64045 36.7503 0.902388 1.86271 0.892278 12.2548 112.531 3.92539 43.5961 1.40974 2.14775 1.40624 18.6364 3047.76 -72.0111 1039.14 -28.2044 -40.2181 -24.5708 361.452 1543.83 -17.4902 461.009 -7.24747 3.95615 -8.41389 117.79 1303.97 4141.8 0.650386 -0.170817 3.97733 5.46557 -1.09449 -5.167 11.5326 0.733209 4.11863 0.534959 2.40129 -7.37829 0.784163 -2.53003 0.579789 -1.43326 -149.29 5.04634 -46.4861 4.77059 -28.5584 210.578 -1.99294 74.0539 -3.66685 46.9764 78.9065 -0.619676 25.9312 -1.33198 15.3841 153.372 6.64738 53.605 2.34546 4.91534 2.3321 19.5666 -239.024 16.8984 -81.2341 5.82873 12.4564 5.84025 -28.1453 4202.74 -81.7534 1341.57 -29.8044 -75.445 -24.7091 408.628 6084.9 -20.5788 2110.81 -10.446 -47.5349 -7.51897 762.658 1813.06 4799.2 -0.0741862 0.00899981 -0.467808 0.0433111 -0.614754 0.601781 -1.31547 -0.185995 -0.449672 -0.258069 -0.148429 0.388738 0.0378927 0.120741 -0.0847296 0.374971 17.5593 -1.00826 6.4724 -0.370269 4.24392 1.6687 3.04407 0.490898 2.3838 0.0436587 44.3201 0.755641 15.2396 -0.863811 9.6856 -17.4944 -1.66577 -5.93607 -0.576677 -2.3077 -0.595008 -2.05157 12.5934 0.820324 4.00875 0.300932 -1.82646 0.346674 1.20199 -494.32 17.3989 -176.651 5.20442 5.29209 4.70495 -66.9483 48.2189 58.7824 14.8787 18.796 46.1049 20.5914 4.33432 -206.807 -583.017 0.0766647 -0.00906153 0.482606 -0.0441492 0.632396 -0.619577 1.35942 0.197533 0.524766 0.043362 0.194836 -0.391404 0.153955 -0.121377 -0.451783 -0.374606 -18.1148 0.972067 -5.67065 0.895835 -3.56327 -1.70099 -1.29125 -2.5865 -1.21264 -1.75635 -45.592 -3.30787 -16.6114 -1.80596 -9.79956 18.0789 1.76863 6.66698 0.630605 0.404769 0.618796 2.6607 -12.6797 3.32301 -4.03208 1.09644 -9.76062 1.01591 -1.20822 509.957 -16.6715 163.349 -4.82011 -15.1033 -5.19622 50.0882 -49.152 -25.0186 -55.3535 -7.63936 -23.547 -8.67198 -45.0988 213.716 603.307 -0.589611 0.197384 -2.97496 -2.58925 -0.709016 3.03521 -10.455 0.273285 -3.35203 -0.054791 -2.15242 8.52582 -0.0860261 3.40851 -0.115292 2.14901 111.666 2.4129 35.6187 -1.20966 19.3212 -99.759 -1.70064 -37.2362 1.11711 -22.3967 51.1158 2.77629 16.2206 1.05947 10.1863 -139.04 2.2899 -45.2114 0.852895 -0.642067 0.817421 -14.3013 276.198 -1.81501 104.342 -0.526643 -2.41445 -0.614226 43.147 -3143.56 -54.974 -1019.38 -13.9067 12.1651 -16.1787 -320.815 -2882.65 -41.2001 -1041.47 -8.8602 10.575 -11.0726 -402.054 -1643.64 -4206.34 0.436805 -0.133087 2.13333 1.72118 1.68192 -2.69574 7.74542 -0.435369 2.71093 -0.0345115 1.58514 -5.74856 -0.0505363 -1.81517 0.150458 -1.44269 -80.0751 -4.70116 -25.8917 -0.650925 -14.4522 66.314 4.17075 23.9631 0.230766 14.3504 -121.256 0.292328 -40.4775 -0.877893 -24.6408 103.006 -3.76141 35.5124 -1.22869 -0.190193 -1.26194 12.6322 -186.227 -1.12036 -59.9212 -0.280664 3.19853 -0.349659 -18.4579 2254.23 95.178 737.556 31.5458 19.7726 30.9687 236.648 1916.22 85.9553 677.1 23.5865 11.7211 25.5671 252.571 1217.67 3160.83 0.54715 -0.171543 2.71564 2.2975 1.08511 -2.91681 9.70206 -0.297068 3.44623 -0.104144 2.25923 -7.40961 -0.0718875 -1.98628 -0.293487 -1.02156 -101.932 -2.10715 -32.084 0.485522 -17.228 88.5184 0.0174179 33.4767 -2.38478 20.6113 -78.2302 2.73993 -25.3233 1.52213 -14.7258 129.028 -2.51034 44.9309 -0.919649 -0.778304 -0.910279 16.3008 -240.038 -1.58984 -69.6035 -0.517406 -6.40408 -0.572867 -16.1477 2869.54 48.3913 922.455 12.3428 0.506767 14.1273 284.659 2557.84 7.82351 932.518 -1.85142 -36.2288 0.00844055 365.546 1525.28 3942.9 -0.0703289 -0.0646839 -0.537519 1.17573 -0.357282 0.115403 -1.24707 -0.13216 -0.343843 -0.0794444 -0.0396356 -2.79396 -0.437201 -0.699131 -0.164962 0.130326 20.1759 1.07683 6.57721 0.154017 3.59546 45.2989 -0.242059 14.5853 0.390975 8.64637 25.7579 -2.52452 10.5123 -1.03705 7.03858 -16.5848 -1.1876 -4.89644 -0.400579 -0.722996 -0.370097 -1.20217 -90.5116 -9.45628 -25.1692 -3.21861 -3.58743 -3.14207 -4.98057 -567.982 -21.9604 -186.84 -7.5949 -4.79444 -8.22891 -60.7816 1308.96 -0.831108 428.161 2.16711 12.5017 0.645159 135.915 -196.054 -801.293 -0.0861313 -0.0679785 -0.758761 -0.451939 0.989488 0.675408 -1.52728 0.345141 -0.466307 -0.0197755 -0.258945 -2.93626 -0.150629 -0.826162 -0.516151 -0.442627 28.4803 5.27283 10.4462 0.241496 6.83604 -17.4124 -16.0225 -5.37159 -10.9842 -3.02259 -71.3362 2.9375 -21.7463 -3.03549 -12.585 -20.3113 3.04058 -6.39743 0.916984 -0.198161 0.970476 -1.87253 -95.1217 -3.26792 -28.4255 -1.20241 -11.1733 -1.12521 -7.28482 -801.762 -101.43 -285.548 -38.4597 -7.21986 -35.2072 -107.598 -503.151 -310.131 -160.056 -100.251 -213.511 -100.662 -47.5275 -240.106 -943.177 0.0597031 0.0532396 0.45977 -1.0037 0.329868 -0.12427 1.05866 0.0734971 0.337552 0.122268 0.107291 2.29963 0.0848922 0.814622 0.166884 0.327298 -17.2576 -1.04375 -5.90242 -0.906952 -2.99487 -38.6707 -1.42984 -11.9562 -0.891014 -6.82242 -23.7815 -4.05619 -8.49604 -2.38482 -5.2478 14.079 0.665097 4.56147 0.207044 1.09986 0.208924 1.43617 74.4978 1.84499 25.8818 0.532714 3.62457 0.575554 9.31803 485.826 21.0861 165.005 7.22652 18.6499 7.10266 56.9348 -1117.43 -30.8158 -355.977 -10.9648 -21.4073 -11.3474 -106.553 166.433 674.554 0.250285 0.251407 1.58621 -1.00606 -0.542972 -0.745062 4.43804 -0.125664 1.38816 -0.194565 0.759885 10.8593 0.0198328 3.16639 -0.476612 1.54076 -59.539 -3.22276 -18.9191 -3.02694 -10.3638 -38.7617 3.50368 -13.6556 0.687597 -7.71603 39.1451 -4.66214 13.293 -4.06588 8.12527 59.0215 -1.05766 18.8838 -0.34506 -1.65867 -0.348942 5.74435 351.791 0.482968 107.524 0.127296 -10.1972 0.105575 29.2558 1676.11 65.6499 542.163 22.7511 62.4269 22.433 169.766 -1120.06 64.2163 -389.01 20.709 8.99319 20.9069 -140.333 697.712 2923.64 -0.261416 -0.261948 -1.66952 1.01836 0.83067 0.655978 -4.63542 -0.00272538 -1.63101 0.0703945 -1.10388 -11.3146 -0.183092 -4.11514 -0.0255607 -2.87559 62.666 1.82304 20.88 2.12871 11.6409 39.2355 0.458862 11.335 0.70971 6.09895 -59.8864 5.27307 -23.1544 4.60674 -15.1743 -61.6464 -0.0831523 -21.3293 -0.0427771 0.554822 -0.0487464 -7.63565 -366.542 -4.01117 -129.655 -1.48241 -0.652251 -1.45933 -48.314 -1764.14 -39.6519 -588.792 -13.1971 -45.8643 -12.4474 -196.849 1133.75 12.1586 345.846 4.57826 17.9766 3.84841 93.4047 -728.742 -3051.5 0.291553 0.284292 1.94713 -0.985983 -1.8913 -0.431428 5.1698 -0.0142752 1.83768 0.0114884 1.1306 12.2797 0.245538 4.52283 0.41472 2.71637 -73.0859 -1.96058 -23.571 -2.65293 -12.9683 -37.9881 2.16959 -12.4754 1.86659 -7.73912 136.352 -3.77741 47.2916 -4.6471 29.218 68.7532 -0.0607742 23.9536 0.00331797 0.179139 -0.0186071 8.69198 397.808 5.36466 141.938 1.97161 9.06548 1.96581 53.6517 2057.47 43.1374 672.039 14.8813 56.686 13.8316 214.309 -1097.71 38.5817 -363.76 11.5393 31.7904 12.9949 -119.512 812.753 3376.61 0.0728875 0.126811 0.123262 -1.23998 0.0986532 1.15469 1.29244 0.123514 0.394509 0.0701114 0.210394 5.47748 0.379335 1.68397 0.166008 0.908422 -4.62669 -1.13254 -1.14176 -0.397722 -0.284768 -47.7744 -0.255667 -16.1868 0.978435 -9.69926 -7.11231 5.41819 -1.34023 2.38424 -0.617453 17.1881 1.11152 5.41288 0.383818 0.640927 0.361405 1.58919 177.446 8.22006 56.1108 2.8139 3.6338 2.75536 16.6345 130.248 21.6565 35.9671 7.22554 7.9009 8.48264 7.0677 -1380.49 -8.96653 -467.056 -3.8604 13.6071 -3.84691 -160.06 203.186 1033.4 0.0181298 0.0318021 0.0405433 -0.312265 -0.0872446 0.308994 0.321478 0.0855245 0.0929365 0.0939544 0.0512834 1.37366 -0.0448203 0.417265 -0.0382172 0.24128 -1.5218 -1.47802 -0.443891 -2.5152 -0.234223 -12.031 -2.92641 -3.98227 -2.02323 -2.26987 6.28981 -2.04304 2.06169 -2.0655 0.925217 4.27533 0.762351 1.30035 0.249643 0.837805 0.259922 0.348809 44.5004 -0.961073 13.9626 -0.362827 -0.81321 -0.384471 4.06429 42.841 27.8709 13.1129 10.1904 47.348 9.25667 3.60628 -347.649 -57.3923 -115.807 -18.8573 -40.2956 -19.7282 -38.7158 50.5401 257.925 0.00695581 0.0173894 -0.0158253 -0.139807 0.615248 -0.271209 0.12334 0.0577225 0.0475372 0.0375956 0.04956 0.751119 0.0752542 0.25704 -0.0783813 0.244587 0.594006 -1.38673 0.195691 -1.21084 0.118061 -5.38651 1.04761 -1.88022 2.05229 -1.08286 -44.3557 -0.184033 -13.1994 -0.128297 -7.37548 1.6403 0.513337 0.604232 0.17109 0.335166 0.171846 0.240837 24.3329 1.62904 8.2585 0.492657 -1.68615 0.488375 2.85505 -16.7221 25.9741 -5.53928 8.42037 22.6685 8.67887 -1.92278 -155.649 19.7256 -53.7229 6.50865 38.9445 7.2639 -19.2366 19.3905 116.572 -0.193582 -0.278439 -1.04852 2.08572 1.94969 -1.08145 -3.43259 0.245008 -1.0454 0.204082 -0.65927 -12.0269 0.334345 -3.45605 0.360007 -1.97795 39.3563 2.75034 12.7729 2.51764 7.20427 80.359 -6.22702 29.0541 -4.89155 18.0289 -140.561 3.25634 -45.6556 2.1024 -25.7874 -45.6499 2.12856 -14.355 0.682207 1.75807 0.680923 -4.18837 -389.617 7.16035 -117.988 2.49435 7.66854 2.42643 -31.2965 -1107.94 -55.0324 -363.391 -20.2498 -50.964 -19.7666 -117.421 2322.07 -113.16 820.81 -36.4382 -85.4147 -37.7331 305.534 -539.642 -2546.45 -0.174849 -0.257693 -0.835472 2.00033 0.426241 -0.509604 -3.10042 0.191895 -1.08935 0.145419 -0.660631 -11.1308 0.234888 -3.79593 0.100656 -2.18912 31.3597 2.39744 11.2984 1.68853 6.20771 77.0691 -2.22407 28.1709 -2.10842 17.473 -30.7294 -0.486986 -6.00564 0.639033 -1.70612 -41.2325 1.66189 -14.2525 0.517508 1.24293 0.535954 -5.09101 -360.587 5.01687 -122.099 1.62037 2.07529 1.64815 -42.0312 -882.82 -47.7155 -310.59 -17.6968 -34.649 -16.7104 -114.663 2227 -36.3252 793.105 -12.4455 -32.1612 -12.7703 298.542 -487.423 -2321.08 0.167898 0.24794 0.78785 -1.94584 -0.121017 0.340489 2.97716 -0.178054 1.02484 -0.121619 0.6746 10.7095 -0.202529 3.69451 0.0803235 2.40028 -29.5722 -2.42099 -10.1652 -1.4626 -5.46318 -74.9698 4.09005 -25.7859 3.692 -15.5613 8.72464 -0.227404 -0.83682 0.186609 -2.18976 39.5932 -1.54074 13.4978 -0.479659 -1.03377 -0.497243 4.70598 346.941 -4.32013 118.39 -1.41579 1.8296 -1.40774 41.3345 832.5 48.0023 283.705 17.9014 30.2401 16.7827 98.2835 -2166.34 72.4492 -740.339 25.0871 62.8978 24.5122 -259.855 468.043 2230.47 -0.0844311 -0.0531042 -0.628908 0.713998 -0.50795 0.473369 -1.49713 -0.204991 -0.412087 -0.0732102 -0.07276 -2.29378 -0.484136 -0.358433 -0.243265 0.321948 23.6062 -0.563947 7.63549 -1.17046 4.54866 27.509 -0.134528 10.8782 -0.0258171 7.37602 36.6202 -3.13215 14.1901 -2.22487 9.18307 -19.9103 -1.8365 -5.87203 -0.641302 -0.671461 -0.602217 -1.42883 -74.3082 -10.4674 -16.0084 -3.56777 -5.27411 -3.41898 0.599925 -664.55 8.53555 -217.481 2.50478 19.7391 2.5472 -69.6666 794.905 -0.264514 298.943 0.311488 2.52081 0.484979 123.315 -235.366 -878.612 0.0454356 0.0257946 0.347564 -0.396471 0.31667 -0.293919 0.805664 -0.0869076 0.241026 -0.298569 0.0807458 1.11417 0.0686766 0.349712 -0.832919 0.0643318 -13.0459 0.671723 -4.42642 1.37582 -2.54487 -15.2753 3.71363 -4.63941 1.61988 -3.15611 -22.83 1.20972 -6.29276 0.000544363 -3.75347 10.7145 -0.760269 3.33078 -0.241269 -2.63506 -0.264159 0.948853 36.0942 1.48882 11.5684 0.537031 -17.9787 0.491668 3.5212 367.261 -11.4746 124.069 -4.65501 -24.5899 -4.32384 42.3861 -441.398 70.2476 -139.008 24.4047 29.5296 24.0074 -41.222 126.66 463.367 -0.326681 -0.1382 -2.6395 -2.4309 2.21936 2.98862 -5.79269 -0.352878 -1.90105 -0.255007 -1.1463 -5.9694 -0.185729 -2.10897 -0.359058 -1.4559 99.0743 -5.61343 32.8897 -3.60082 21.1507 -93.6582 3.01536 -31.5162 -0.726679 -19.572 -160.003 -9.79917 -53.5436 -7.65075 -32.6869 -77.037 -3.20233 -25.4384 -1.00115 -2.34748 -1.04622 -8.30747 -193.382 -4.04122 -67.0624 -1.09916 -7.80745 -1.22529 -24.1299 -2789.09 96.7538 -928.596 32.8198 58.2298 32.3767 -307.352 -2706.36 50.1654 -911.452 18.862 -24.2745 20.3395 -311.65 -910.679 -3171.12 0.787774 -0.832453 2.3433 3.38866 2.47718 -2.12554 13.9688 0.721125 4.40746 0.635216 2.77124 -35.957 -0.553473 -12.3326 0.0219744 -7.81362 -87.9566 7.54493 -30.1968 4.69221 -16.7468 130.559 8.94966 47.8274 8.72844 30.3796 -178.59 0.150961 -55.56 -0.227063 -32.1291 185.771 6.57125 59.7757 2.23118 5.84064 2.21474 18.4299 -1164.84 -12.1343 -395.943 -4.27654 0.156099 -4.09242 -137.208 2476.11 -133.968 843.12 -42.9097 -79.7617 -43.456 292.926 3772.65 183.451 1345.57 66.0796 182.47 70.7551 508.138 2196.06 3689.05 0.756432 -0.794873 2.23648 3.21881 2.56026 -2.10274 13.413 0.790035 4.5683 0.600913 2.86693 -34.3337 -0.213536 -11.0073 -0.203257 -6.88499 -83.947 6.73194 -28.4611 5.60867 -16.3038 124.015 10.6856 45.6073 10.3349 28.9865 -184.579 -1.8464 -57.8644 -1.09351 -33.4472 178.38 7.17514 60.3782 2.5635 5.5282 2.50512 20.7294 -1112.26 -4.7845 -361.471 -1.48807 -4.69385 -1.55081 -114.207 2363.23 -119.058 797.945 -36.9438 -97.3398 -38.368 272.858 3583.55 216.339 1281.54 74.6211 212.698 80.5899 487.318 2108.68 3557.42 -0.703038 0.734878 -2.06228 -2.94757 -2.66241 2.06833 -12.4663 -0.706564 -4.16342 -0.47185 -2.76482 31.7423 0.312399 10.1045 0.522272 5.90679 77.4084 -6.51946 27.2221 -5.22937 15.5279 -113.565 -8.70599 -42.8368 -8.32362 -27.4873 191.944 2.26383 60.5709 1.54971 34.9115 -165.789 -6.42304 -55.3856 -2.27141 -4.36977 -2.22455 -18.547 1028.31 6.9066 332.633 2.21938 11.5607 2.17015 104.059 -2179.16 115.638 -754.146 37.6815 90.8382 37.6583 -270.094 -3281.58 -177.32 -1194.21 -63.3176 -172.807 -68.6262 -465.76 -1959.84 -3319.51 0.0921567 0.16063 0.162342 -1.57119 0.0864317 1.44229 1.63412 0.121243 0.504194 0.0372485 0.273726 6.93823 0.370707 2.09393 0.140576 1.13518 -6.09354 -0.886584 -1.67837 0.633691 -0.5079 -60.5352 -0.636649 -20.9893 0.527202 -12.2761 -6.23121 4.93565 -0.503292 4.69244 0.104213 21.7322 1.09574 6.89165 0.380669 0.354673 0.36399 2.05371 224.768 8.04107 70.2296 2.74718 3.09747 2.65474 20.2282 171.542 17.1678 50.6476 5.64171 -11.3179 6.14621 12.7599 -1749.23 -17.3853 -601.035 -5.0217 3.51445 -5.38849 -213.605 256.903 1307.59 0.00520235 0.0102968 0.00427467 -0.19326 0.705057 -0.312824 0.0922479 -0.0532611 0.0458047 -0.123126 0.0321867 0.44476 0.0466381 0.211496 -0.271667 0.182204 -0.160451 1.66273 -0.34493 2.51951 -0.181996 -7.44594 -2.4597 -2.4469 -1.20106 -1.55938 -50.8304 0.337533 -17.8886 0.211444 -11.4412 1.2268 -0.471039 0.542799 -0.148085 -1.09026 -0.157281 0.272023 14.4082 1.00948 6.17069 0.385041 -5.86325 0.371953 2.98512 4.51692 -31.1916 6.97773 -11.1679 -47.2701 -10.4184 6.03539 -215.159 -48.0137 -71.3311 -16.0267 -23.9542 -16.3232 -23.2833 14.5024 77.988 -0.0213068 -0.0373369 -0.0564192 0.367193 0.182459 -0.369069 -0.377812 -0.100716 -0.134702 -0.0180462 -0.0675485 -1.61273 -0.124587 -0.467275 0.262319 -0.201217 2.11771 1.17603 0.735183 0.802206 0.403195 14.1473 1.60309 7.12803 -0.22681 4.7034 -13.1542 8.13178 -5.90378 4.73467 -3.90013 -5.02452 -0.897757 -1.75412 -0.311383 -0.165645 -0.306413 -0.63713 -52.2452 -2.69881 -15.9044 -0.856662 5.65102 -0.804083 -4.28813 -59.6166 -22.2551 -20.4524 -7.08342 -15.2553 -7.12125 -7.13278 408.802 32.0788 183.284 10.6321 -2.81711 11.6493 93.3123 -59.3965 -302.993 -0.622134 0.295606 -2.91901 -2.82962 -1.0927 3.03971 -11.0317 -0.176626 -3.62951 -0.290432 -2.21648 12.7684 -0.195567 4.89611 -0.59652 3.24282 109.566 -5.63442 35.1589 -5.62577 19.6142 -109.02 -6.64628 -32.6212 -4.50188 -18.9366 78.7773 2.48978 29.2034 1.23854 18.4928 -146.71 -1.70635 -48.5261 -0.417378 -2.73988 -0.564256 -15.9002 413.638 -4.15942 151.761 -1.3023 -12.77 -1.43609 59.9943 -3084.44 96.2374 -1004.15 35.129 95.2432 30.5577 -318.681 -3150.26 -137.257 -982.654 -44.1329 -98.6857 -42.9866 -280.803 -1734.31 -4141.84 0.50972 -0.22857 2.33088 2.15759 1.76005 -2.79599 9.03834 -0.120004 3.20318 -0.0210048 2.15778 -9.87285 0.00858537 -2.98305 -0.148534 -1.48033 -87.4904 1.10491 -28.3383 2.64466 -15.6212 83.1279 8.11533 26.3205 4.39275 15.4171 -126.889 -1.65979 -42.1383 -1.69474 -25.3417 120.201 -0.948932 41.7925 -0.422149 -0.0511146 -0.322513 15.1029 -319.836 0.135742 -100.009 0.108376 -3.29534 0.0447031 -28.8508 2462.98 -13.1448 806.776 -6.69988 -41.3779 -3.78629 259.426 2402.08 163.366 777.147 53.6227 93.7428 52.2043 242.743 1420.93 3439.7 -0.555825 0.251463 -2.55869 -2.4058 -1.5437 2.88377 -9.85589 0.123611 -3.54219 0.141105 -2.17988 10.8617 0.109681 3.24616 0.504138 2.16975 96.0413 -1.41704 30.2744 -2.35326 16.9211 -92.6913 -6.95618 -27.81 -2.79157 -15.5458 111.292 2.70639 38.2919 2.17187 23.5769 -131.073 0.97051 -46.0096 0.458596 1.1037 0.360892 -16.9237 351.87 2.42343 109.255 0.693284 10.9841 0.810722 30.9879 -2703.7 18.2607 -869.982 10.1063 35.1023 5.90559 -269.066 -2678.42 -141.845 -836.914 -47.6376 -63.9467 -46.6272 -240.054 -1549.46 -3743.3 -0.0137433 -0.0360737 0.0533561 0.259142 -1.50432 0.706356 -0.243696 -0.0769789 -0.0521615 -0.0267197 0.000795549 -1.55817 -0.29912 -0.388316 -0.0938286 -0.0667712 -2.00274 1.16724 -0.904347 -0.0170401 -0.659057 9.98425 -0.19733 3.63159 -2.02374 2.05662 108.452 -0.503233 36.3849 -0.172566 21.987 -3.24091 -0.685595 -0.823576 -0.234933 -0.24054 -0.220727 -0.0987197 -50.4777 -6.46794 -14.0024 -2.21419 -2.04022 -2.14661 -2.74822 56.3799 -21.7325 23.2659 -7.37305 0.508792 -8.08273 10.6359 288.506 -2.9568 102.401 -2.11239 -37.89 -1.66329 38.5864 -38.3118 -236.148 -0.0262864 -0.0490946 -0.0232717 0.387102 -0.0307998 -0.409951 -0.46611 0.0699271 -0.147738 0.160955 -0.0783658 -2.12059 -0.059342 -0.676212 0.488913 -0.355764 0.87351 -1.62527 0.266294 -2.25748 -0.000292092 14.9143 -1.7242 4.78924 -1.55396 2.85756 2.22048 -1.76109 -0.0192736 -1.78411 -0.391727 -6.19879 0.614041 -2.00054 0.187397 1.42006 0.201358 -0.621193 -68.6977 -1.29228 -22.2472 -0.470661 10.5403 -0.439783 -6.97668 -24.5906 30.4267 -7.74265 11.3884 42.2852 10.2521 -2.34412 430.967 -31.9535 140.721 -10.1685 -28.2993 -10.3717 44.7351 -73.2779 -384.099 0.0015191 0.00282931 0.00149411 -0.0226176 0.000809104 0.0239474 0.0269367 -0.076609 0.0111975 -0.0868691 0.0253685 0.122209 -0.0891589 0.0117122 -0.124375 0.0727629 -0.056082 1.46968 -0.0196708 1.48217 -0.15853 -0.871415 0.773525 -0.523245 -0.743785 -0.325311 -0.0583316 9.15641 1.77745 5.65395 1.71649 0.35823 -0.678872 0.139192 -0.215699 -0.769778 -0.218421 0.0584511 3.95903 -1.92495 0.693417 -0.570181 -2.68504 -0.59654 -0.184393 1.57879 -27.5776 0.545408 -9.40005 -27.8116 -9.60919 0.187192 -25.1805 14.8275 -12.9113 4.51811 -14.4239 4.86093 -7.29124 4.23476 22.1704 0.426067 -0.0236366 2.25367 1.4323 1.1745 -2.57254 7.55502 -0.019437 2.31372 0.0518315 1.38661 -1.02096 -0.181125 -0.909871 0.000656944 -0.963363 -84.5921 -0.689424 -27.5988 -0.620697 -15.1308 55.1839 -2.88191 20.0962 -0.341329 12.0105 -84.6747 -0.649519 -28.9806 0.290943 -18.0191 100.474 -0.0761849 31.7086 -0.0486369 0.572477 -0.10936 9.36468 -33.0745 -3.91689 -23.3302 -1.50186 0.00514504 -1.45148 -16.1717 2381.39 20.2792 783.789 7.043 19.6316 3.87383 254.885 1594.6 -50.8493 566.443 -14.7867 -0.520905 -18.7029 211.56 1187.74 3443.64 -0.584351 0.0917817 -3.34353 -2.54312 0.545287 3.08703 -10.3617 -0.296489 -3.56185 0.0742643 -2.36466 3.96442 -0.202322 1.09271 0.289726 0.459115 125.5 -3.2389 41.0297 -0.624016 22.473 -97.9818 7.21336 -33.3445 0.806243 -19.7599 -39.312 -0.883031 -10.7098 1.56655 -5.82145 -137.8 -2.76053 -46.9335 -0.976031 0.503531 -0.883447 -16.3337 128.429 -4.34961 37.888 -1.56927 6.29232 -1.47353 9.28058 -3533.02 49.8965 -1164.41 16.9073 -0.131589 20.99 -379.689 -2831.3 130.67 -960.721 42.3173 4.78149 45.3084 -330.686 -1628.98 -4521.39 -0.389637 0.0226811 -2.05654 -1.28132 -1.35737 2.50842 -6.90904 -0.0330835 -2.4064 -0.164951 -1.52494 0.97969 -0.0545618 -0.0224435 -0.48368 -0.098707 77.1929 0.67742 24.7541 0.297745 13.4912 -49.3671 1.12725 -18.3357 -1.10212 -11.2982 97.8585 0.101612 31.929 -0.86012 19.0092 -91.8832 -0.38124 -31.5731 -0.157441 -1.56573 -0.096475 -11.181 31.7375 -1.17344 3.0463 -0.519458 -10.4374 -0.533703 -4.09335 -2173.09 -19.4119 -707.149 -6.64053 -12.8723 -3.79794 -224.302 -1426.52 17.5394 -513.628 6.52464 -26.6477 6.69687 -196.757 -1086.18 -3145.58 0.0174024 0.0412 -0.144942 -0.419319 2.84762 -1.24522 0.30858 0.0644779 0.0748974 0.0236818 0.035801 1.7796 0.24561 0.440577 0.0838625 0.185732 5.44044 -1.0097 2.05014 -0.0175817 1.11759 -16.1556 0.00380482 -5.97516 1.80949 -3.43458 -205.297 0.537634 -66.9304 -0.202837 -39.9499 4.1038 0.575588 1.1213 0.197693 0.214576 0.183426 0.204892 57.6509 5.31339 15.9292 1.81196 1.82694 1.75262 3.0754 -153.156 18.4776 -55.5725 6.0888 -0.183422 7.01239 -21.4366 -466.834 -1.29334 -167.6 0.830434 33.0856 0.105878 -64.3833 48.5123 283.817 -0.0088186 -0.0188222 0.0463486 0.189082 -1.01122 0.390591 -0.156371 0.0337787 -0.0616485 0.0963643 -0.0390563 -0.813007 -0.0530021 -0.322192 0.222387 -0.232957 -1.73971 -1.38037 -0.271394 -2.24163 -0.108955 7.285 2.05685 2.40169 0.879853 1.66836 72.9027 -0.662146 26.671 0.491983 17.2546 -2.07958 0.297491 -0.778289 0.093019 0.852027 0.101583 -0.318024 -26.3378 -1.14878 -9.88864 -0.424345 4.79569 -0.41134 -4.04318 48.9753 26.0572 10.5603 9.07981 42.2342 8.4777 -0.373987 210.508 40.2396 69.9373 13.5173 17.7488 13.8682 22.8504 -24.5834 -136.843 -0.0168656 -0.0387225 0.12662 0.392164 -2.5386 1.08119 -0.299061 -0.0451691 -0.110142 -0.0283478 -0.0809063 -1.67258 -0.0792865 -0.602175 0.0413216 -0.450682 -4.75272 1.14052 -1.60307 0.97412 -1.01129 15.1094 -1.04321 4.84177 -2.05204 2.78678 183.018 1.86853 58.9729 1.30925 34.9221 -3.97721 -0.404275 -1.41967 -0.136627 -0.255802 -0.1337 -0.53878 -54.184 -1.72077 -19.0335 -0.557297 0.877608 -0.544994 -6.99975 133.796 -20.9924 45.0209 -6.84725 -17.8334 -7.13543 15.5075 436.602 -18.8183 142.367 -6.44841 -37.873 -7.37697 45.6325 -47.0159 -270.966 -0.28239 -0.293442 -1.86593 1.17747 2.03719 0.165541 -5.00733 0.153455 -1.50703 0.0441123 -0.822757 -12.6749 0.167676 -3.8014 0.0423087 -1.94461 70.0382 2.13571 23.5894 1.81847 13.6508 45.3656 -1.9766 14.627 -1.4298 8.33438 -146.869 -2.00689 -51.0556 -0.42205 -32.0472 -66.5925 1.29681 -20.7813 0.463549 0.316245 0.449469 -5.96908 -410.611 3.55753 -127.782 1.38396 0.801474 1.25696 -36.3761 -1971.68 -46.1597 -662.807 -16.4681 -40.7376 -16.1225 -224.975 1310.89 -34.2399 429.181 -11.838 -22.5666 -10.6853 137.86 -787.211 -3331.9 -0.271861 -0.287175 -1.74942 1.20426 1.54774 0.249226 -4.82064 0.15757 -1.65809 0.191668 -0.995584 -12.4043 0.218106 -4.49843 0.473773 -2.7215 65.6651 1.88517 23.1324 1.11727 13.7273 46.398 2.0962 14.0142 2.22993 7.97053 -111.583 -4.68797 -39.4605 -1.15871 -24.4205 -64.1096 1.33567 -21.844 0.464453 1.62726 0.445071 -7.60929 -401.842 4.64803 -141.86 1.60834 10.1222 1.5799 -52.6518 -1848.57 -41.0781 -640.488 -14.4238 -27.165 -13.7987 -230.016 1340.72 44.3063 420.73 13.679 48.0481 15.0349 122.327 -757.86 -3223.54 -0.209442 -0.223839 -1.28873 1.08577 -0.0984762 0.804266 -3.71382 0.20389 -1.25639 0.10757 -0.739954 -9.66849 0.208424 -3.38734 -0.0621175 -2.11556 48.3729 2.57784 16.8367 1.48828 9.60068 41.8328 -3.20665 14.6307 -1.64613 8.53417 7.09955 -2.96092 1.19409 -1.51546 0.0854126 -49.3901 1.76042 -16.6424 0.56512 0.898194 0.574963 -5.67747 -313.216 4.45268 -108.004 1.47709 -1.42719 1.46356 -38.4372 -1361.77 -52.5775 -467.994 -18.8165 -32.4963 -17.9058 -165.119 1208.81 -58.2345 417.773 -19.6018 -27.1215 -18.9928 149.628 -583.856 -2492.24 -2 -0.415392 -0.0863898 -2.48114 -1.05812 -0.193004 2.3989 -7.40521 -0.226942 -2.6064 -0.292859 -1.63393 -3.63047 -0.294446 -2.06445 -0.225302 -1.81027 99.4404 -4.60228 33.6304 -3.23186 19.6776 -40.2384 7.69593 -13.8542 3.4016 -8.1649 12.978 -1.25502 3.60182 -0.632706 1.53621 -99.0097 -2.19854 -34.3276 -0.661159 -2.86202 -0.723256 -12.2477 -114.426 -6.22308 -56.1204 -2.30945 -4.77729 -2.30853 -30.6041 -2989.06 82.2452 -1006.66 30.6947 56.0654 28.2291 -342.557 -1147.65 136.59 -392.517 49.9429 57.4611 46.9742 -137.383 -1176.7 -3557.93 -0.351263 -0.0745546 -2.07348 -0.805986 -0.839254 2.34878 -6.26197 0.155292 -2.13822 0.032101 -1.22362 -3.13311 -0.319506 -0.556424 -0.331389 -0.321989 83.102 -1.09084 27.9017 -1.2405 16.1852 -30.6502 -2.15215 -7.91042 -2.35656 -3.74499 56.4333 -1.6619 19.0254 -0.800764 11.7937 -83.7243 1.23563 -28.4416 0.579554 0.0733661 0.451166 -9.88571 -98.7501 -6.7447 -22.6879 -2.37239 -7.00049 -2.14651 -0.885081 -2497.95 13.5186 -837.193 7.0317 17.5893 5.09161 -282.353 -874.179 -48.3414 -248.741 -10.7692 -50.3053 -13.5134 -52.4729 -995.037 -3013.66 -0.467764 -0.08042 -2.8843 -1.38669 0.626664 2.50578 -8.33884 -0.123552 -2.46458 -0.234495 -1.35015 -3.37959 -0.281312 -0.767258 -0.124537 -0.0538591 115.598 -3.29714 38.9299 -2.76291 22.7173 -52.7334 4.47454 -17.3441 1.89738 -8.36356 -42.1383 -2.48331 -14.9371 -1.45917 -8.79885 -111.493 -1.29913 -34.4624 -0.370234 -2.37351 -0.293708 -9.71403 -106.519 -5.94462 -27.983 -1.84233 -2.65701 -1.93406 -4.40385 -3474.75 54.4696 -1166.92 23.4288 45.2546 19.3068 -395.072 -1504.02 72.313 -498.962 31.8987 26.6185 27.7048 -163.957 -1325.06 -3950.2 -0.999017 3.30827 3.13007 -5.29415 -13.8574 -0.312415 -17.8095 -1.59894 -6.96739 -1.71242 -4.87674 139.028 -1.40325 45.5415 -0.134471 26.4365 -125.448 -3.2634 -40.9609 -1.39706 -23.5199 -201.327 -5.40314 -72.123 -10.3198 -51.0262 931.802 1.24732 304.503 2.04279 181.049 -238.118 -14.6747 -88.7885 -5.24755 -15.8689 -5.52153 -35.8287 4381.91 -28.1013 1444.87 -9.03749 -1.1711 -9.15257 471.187 3770.83 77.9872 1240.58 21.9976 38.9695 25.1725 402.517 -5742.09 -151.476 -2017.25 -52.0058 -232.332 -60.8843 -744.538 -2829.96 3182.76 1.5206 -3.56556 0.254394 10.6201 12.2616 -4.54113 27.1078 2.73818 9.68982 2.51495 6.14261 -149.84 2.21637 -49.8536 1.10466 -29.923 -10.1957 17.2541 -4.04662 8.87946 -3.75184 403.864 11.2621 131.925 15.106 86.0553 -824.497 0.796757 -270.56 -2.49672 -162.047 362.439 25.05 126.987 8.73214 23.3381 9.09186 46.4065 -4722.71 45.0791 -1573.42 14.6193 21.4281 14.684 -523.886 306.472 -344.735 115.207 -119.357 -177.046 -115.819 46.8067 11518.7 311.912 3804.11 116.974 359.665 110.454 1240.31 4307.48 63.459 -0.265778 2.03424 5.79863 5.93992 2.19596 -12.4581 -4.73803 -0.762232 -2.40906 -0.855923 -2.11894 85.4874 -1.56581 26.5372 -0.55314 14.6677 -232.4 12.4853 -76.1222 11.4064 -42.6738 225.884 -7.98834 64.5278 -1.28283 35.8596 -147.661 -6.53154 -61.2736 -5.07951 -42.0492 -63.3488 -6.90658 -28.5723 -2.9602 -7.79027 -3.20642 -14.6653 2694.41 -32.05 857.636 -9.82462 -10.6054 -10.1306 258.744 6985.68 -226.869 2303.06 -79.2637 -208.246 -75.7133 751.136 6442.48 -97.206 1951.62 -89.614 16.1233 -70.6596 510.355 -752.881 4700.15 0.559422 -0.539294 1.72826 2.32266 2.62432 -2.06794 9.97284 0.512374 3.52647 0.619394 2.40077 -22.6634 0.0655749 -7.04573 -0.00807513 -3.68555 -69.266 5.76735 -23.4427 4.74036 -12.6805 88.3266 9.80791 27.6282 6.7382 18.3481 -176.465 -1.0108 -59.069 -1.40448 -35.7036 133.34 4.80366 46.3759 1.63331 5.85983 1.67636 16.5605 -714.312 1.15226 -227.587 0.25242 -0.439371 0.428504 -69.001 2082.05 -108.621 701.541 -35.1702 -88.9342 -35.5191 238.675 2519.18 207.872 808.695 64.5422 143.963 64.3789 246.934 1584.7 2602.49 -0.801945 0.791589 -2.56361 -3.56217 -2.21971 2.31718 -14.2963 -0.710713 -4.73651 -0.606665 -2.88688 33.266 0.272275 11.5981 0.778895 7.46121 102.746 -6.01935 34.3761 -4.72506 18.4063 -135.463 -13.1867 -41.5166 -9.53754 -27.5075 149.258 1.60238 50.8845 1.52027 31.7613 -191.146 -6.67413 -63.6396 -2.16749 -5.89328 -2.27055 -21.0329 1048.49 6.05224 360.455 2.13159 16.7621 2.14477 127.448 -3088.41 110.31 -1032.66 33.8803 85.6988 35.4773 -345.877 -3863.56 -283.527 -1223.99 -91.3135 -205.645 -89.3436 -362.127 -2271.71 -3668.97 -0.786368 0.772068 -2.50328 -3.46663 -2.27909 2.29712 -14.0186 -1.06106 -4.62079 -0.646897 -2.89122 32.4456 0.583898 11.4625 0.248367 6.81606 100.327 -9.1856 33.1846 -5.46339 17.6582 -131.83 -9.53879 -39.271 -7.46164 -26.0072 153.251 2.22057 52.9697 1.62541 33.3844 -187.433 -9.7904 -62.192 -3.57646 -6.24245 -3.43222 -20.3566 1022.63 12.5919 354.726 4.59838 5.60483 4.43447 127.468 -3015.73 174.002 -1000.7 53.6179 100.706 55.9199 -330.089 -3759.94 -213.287 -1169.64 -61.4941 -165.522 -61.4615 -330.033 -2227.58 -3611.54 0.0228807 0.0159219 0.204602 0.160924 -0.213043 -0.221417 0.407895 0.534847 0.110775 -0.0470239 0.075244 0.669107 -0.799908 0.29315 -0.893128 0.227712 -8.20013 3.96896 -2.77296 0.157545 -1.8654 6.11964 -23.7212 2.58558 -10.8155 1.96133 14.3254 -20.6238 5.01193 -13.5635 3.11541 5.45367 4.77705 1.59856 1.64178 -0.405289 1.64059 0.377884 21.0891 -16.8011 8.50807 -5.08847 -18.7586 -5.23161 3.80352 246.486 -78.7119 83.0062 -24.625 -2.43977 -25.8233 28.1573 174.539 -449.557 68.7954 -149.041 -204.549 -146.652 30.2931 64.8151 233.251 -0.0149926 -0.0139839 -0.107963 0.223573 -0.0608831 0.03349 -0.267274 0.250365 -0.0695169 0.221374 -0.0524884 -0.587664 0.0715222 -0.0968002 0.150786 -0.118959 4.327 -0.880707 1.49895 -0.834067 0.868566 8.50209 -4.06405 2.82818 -2.38457 1.55386 4.09391 -2.51324 1.10842 -1.51355 0.541919 -3.57352 2.22529 -1.0201 0.786944 1.96414 0.763398 -0.237973 -18.5221 1.49699 -4.09649 0.619205 3.16135 0.529971 0.0149236 -130.065 17.2144 -44.5162 5.76196 16.3356 5.52159 -15.6139 242.489 -75.216 81.0516 -27.9927 -43.8155 -26.5006 27.2728 -42.4702 -164.695 -0.0417042 -0.0389656 -0.304498 0.629787 -0.165775 0.0848332 -0.743462 -0.0049356 -0.175919 -0.0260461 -0.0574204 -1.63751 0.601233 -0.313082 0.46824 -0.220349 12.2038 -0.269576 3.99122 0.156969 2.13812 23.9497 2.06291 7.78974 1.37748 4.14738 11.1471 -3.5596 4.12815 -2.12833 2.47889 -9.94029 -0.0616323 -2.68201 -0.0644168 -0.257423 -0.0568683 -0.487721 -51.6113 12.6169 -12.3256 4.34076 9.81924 4.00869 -0.902888 -366.832 4.1772 -120.816 1.82604 -4.21306 1.61529 -39.2941 683.072 45.0225 224.95 22.0255 30.4871 19.0451 73.2229 -118.137 -458.348 -0.222086 -0.2947 -1.29881 1.92434 1.95394 -0.781285 -3.95914 0.316683 -1.58468 0.387975 -1.06443 -12.3846 -0.372378 -4.36578 -0.0671991 -2.53756 52.0542 3.10479 17.0304 2.22287 9.48878 73.1793 -7.86995 26.7414 -5.30964 18.0827 -131.387 -0.098483 -41.2493 -0.0444166 -23.7202 -52.9348 2.72883 -20.0572 0.905483 3.3237 0.972505 -8.28116 -390.34 -7.94777 -135.2 -2.53711 -1.55937 -2.57183 -48.3236 -1564.69 -67.4424 -515.454 -22.2478 -49.0979 -21.6732 -167.725 2087.16 -131.924 743.236 -44.123 -87.8324 -46.7133 281.382 -629.114 -2731.97 0.220976 0.293988 1.28228 -1.92573 -1.8543 0.757284 3.93935 -0.297002 1.40789 -0.343269 0.939229 12.3547 0.358543 3.50929 0.225029 1.92057 -51.3918 -2.10759 -17.0011 -1.49851 -9.70166 -73.2323 9.28538 -26.5712 6.43133 -17.9895 124.687 7.9375 38.908 5.46412 21.3397 52.6702 -2.55387 18.4517 -0.907132 -2.92588 -0.890144 6.78594 389.397 7.65676 117.099 2.51621 4.87536 2.39763 30.7017 1544.78 47.3926 512.649 17.2788 34.5246 15.5004 169.438 -2088.67 158.824 -740.17 50.2098 109.151 54.6834 -277.526 625.97 2720.86 -0.159811 -0.215991 -0.838157 1.58098 -0.435785 0.31079 -2.84896 0.236469 -0.917389 0.120859 -0.440118 -9.07686 -0.0233137 -2.69334 0.150476 -1.56216 33.592 2.55386 10.4444 2.35892 4.92524 60.1217 -8.33554 20.8119 -4.40826 12.2957 29.3031 -3.5454 13.4676 -2.24231 9.88018 -38.0914 2.04018 -12.4459 0.625908 0.980474 0.706996 -3.97186 -286.087 -0.58023 -88.4497 0.103717 3.05381 -0.162141 -24.9626 -1009.74 -54.549 -321.699 -17.6062 -50.2094 -18.1412 -97.3308 1714.74 -143.938 588.602 -45.4206 -73.0355 -47.2532 208.077 -452.705 -1979.01 0.00419946 0.00315011 0.0309044 -0.0452059 0.0219264 -0.0196781 0.074864 -0.146551 -0.0357175 -0.358772 -0.0382154 0.132381 0.281911 0.0951097 -0.718027 0.0286397 -1.2386 0.289796 -0.589478 0.642051 -0.348775 -1.7191 5.82692 0.0695024 3.38555 -0.289335 -1.47438 -5.29747 -0.0747906 -3.93735 -0.104307 1.00095 -1.3045 -0.206198 -0.473264 -3.19538 -0.563802 -0.416053 4.17243 5.92488 2.46308 1.77849 -15.0857 1.93995 1.49965 37.2309 -5.68296 15.9571 -2.34108 -12.7579 -1.83033 7.73416 -49.0308 110.378 -4.19368 40.5109 64.0648 39.8149 7.14886 11.896 43.5711 -0.233153 -0.114753 -1.98174 -1.87371 1.60887 2.367 -4.15643 -1.03276 -1.42484 -0.299571 -0.807722 -4.8224 -0.189768 -1.58771 0.109976 -0.942129 79.4252 -10.2185 27.1301 -4.1256 17.8577 -71.2539 11.5642 -23.5037 3.19756 -12.9479 -108.184 -7.55576 -35.5509 -3.45214 -20.7621 -55.5727 -9.30416 -18.9281 -3.29667 -2.81146 -3.23596 -6.56741 -151.994 -4.03544 -50.2864 -1.67969 2.25345 -1.45281 -16.4808 -2387.43 196.798 -809.428 62.8904 75.7261 65.6468 -278.993 -2032.24 202.632 -675.498 78.0443 48.0185 71.6285 -223.124 -660.464 -2218.26 0.0208956 0.0156893 0.154068 -0.22534 0.108595 -0.0970994 0.372506 0.0150498 0.0840888 0.118801 0.0378864 0.659331 0.630766 0.319974 0.982955 0.210546 -6.1748 0.147526 -2.14844 -0.16467 -1.20515 -8.56927 2.18736 -1.89549 0.794116 -0.706117 -7.30217 -3.34484 -2.25569 -1.70752 -1.54697 4.98051 0.142985 1.30766 0.0204603 1.07159 -0.0147162 0.17506 20.7809 13.2603 9.03738 4.50334 20.6619 4.52731 4.4649 185.607 -2.33654 63.7144 -0.389412 3.84001 -0.309658 22.4397 -244.406 39.5161 -63.5328 20.2619 13.5624 17.9893 -8.24632 59.1919 216.85 0.339881 0.0428196 1.94933 0.884298 1.13273 -2.38493 6.05907 -0.369487 2.31788 -0.121929 1.42285 1.79947 0.304961 1.08291 0.269725 0.877332 -78.1262 -3.27264 -26.0984 -0.827099 -14.9033 33.6283 3.78845 9.8037 2.89969 5.1 -76.1672 -0.440122 -25.137 -0.415532 -14.7588 81.0115 -3.14968 29.739 -1.12782 -0.880939 -1.1302 11.7471 56.716 6.4258 29.0698 2.08798 5.68893 2.09962 16.2509 2348.38 73.4228 784.407 23.0496 23.4085 23.0109 262.707 959.118 80.1753 294.295 13.6604 61.1666 22.1049 80.3553 962.796 2818.12 0.494377 0.0413029 2.97289 1.65861 -0.502837 -2.65176 8.81328 -0.13904 2.82885 -0.0105051 1.74255 1.73573 0.177215 0.392953 -0.334369 0.415715 -119.149 -0.469097 -40.3266 1.07447 -23.0153 63.074 -5.46119 21.9035 -1.68749 12.6956 33.8118 2.28301 11.7282 1.0316 6.89968 117.836 -1.03024 38.4202 -0.574576 0.205816 -0.465394 12.3271 54.7071 3.74096 14.3486 1.39926 -7.00516 1.22678 2.17759 3581.47 21.3593 1206.79 6.32206 -11.109 5.4046 411.065 1798.94 -88.5698 618.829 -42.9934 -20.7731 -33.8741 220.153 1400.44 4029.06 -0.446698 -0.0541518 -2.6047 -1.32608 -0.213905 2.5189 -7.9633 0.291229 -2.37513 -0.218432 -1.38496 -2.27569 0.179807 -0.548498 -0.470233 -0.0878255 104.392 3.94182 35.2212 0.973576 19.9672 -50.4286 3.6757 -17.5191 1.86799 -9.3056 14.3834 2.68984 4.26991 1.25255 2.73772 -106.472 2.40694 -33.1024 0.890679 -2.21757 0.910246 -9.50725 -71.7259 3.75549 -19.5121 1.46031 -9.90769 1.27249 -3.53803 -3137.91 -89.469 -1055.11 -27.9893 -28.6414 -28.4077 -358.047 -1438.28 57.6817 -494.895 31.5531 26.4731 23.831 -176.441 -1265.38 -3696.69 0.0768747 0.130603 0.151061 -1.37299 0.130838 1.22736 1.37045 0.114484 0.493624 0.186376 0.290267 5.48852 -0.21819 2.02129 0.374455 1.28029 -6.05431 -0.846525 -2.01632 -0.934878 -0.96355 -52.2122 -3.7157 -17.0662 -1.7168 -10.3306 -8.79785 10.7881 -2.91866 8.17014 -1.51914 18.3233 1.05297 6.45331 0.386437 1.70783 0.415761 2.36517 172.989 -4.53 61.7345 -1.37921 7.93342 -1.47602 23.2422 181.985 17.5714 60.6636 4.80047 19.2638 4.95628 20.1989 -1489.15 -83.2909 -492.006 -30.8759 -42.0083 -27.7038 -160.917 217.766 1041.14 -0.0206245 -0.0362663 -0.04619 0.345293 0.129413 -0.349102 -0.367674 -0.229491 -0.166493 -0.149715 -0.100498 -1.52407 -0.0575384 -0.437256 -0.074301 -0.307585 1.85122 2.22695 0.733113 1.5091 0.376879 13.1309 3.89669 5.03653 1.30902 2.48094 -8.70198 6.04123 -3.54251 4.30789 -2.03468 -4.9159 -2.0543 -2.03494 -0.743304 -1.34698 -0.727066 -0.930805 -48.0359 -1.22418 -14.5367 -0.527752 -1.57936 -0.442666 -3.91123 -55.6456 -44.8122 -20.8853 -15.0941 -30.4031 -14.6107 -8.55425 374.507 77.271 137.891 33.6817 27.245 28.7966 55.1256 -58.424 -283.42 -0.00197506 -0.00487042 0.00176911 0.0642937 -0.260956 0.115452 -0.0352096 -0.000458491 -0.0166559 0.0215574 -0.00213316 -0.204676 0.490459 -0.00876244 0.493587 0.060625 -0.0709033 -0.616154 -0.0179587 -0.360173 -0.212938 2.44497 -1.15601 1.00418 -0.152971 0.731961 17.5473 -0.423984 4.98157 -0.213603 2.42245 -0.470761 -0.00492212 -0.201219 -0.0282824 0.190956 -0.0348417 -0.0998884 -6.45103 10.3036 -0.902464 3.50234 10.3689 3.41008 0.521113 2.13127 12.3544 0.597125 4.41517 7.22379 4.61367 0.151709 69.7335 -21.3886 26.9375 -10.6752 -2.47006 -9.77463 11.5666 -5.59485 -31.8071 -0.365291 -0.257586 -2.50672 0.138882 2.17326 1.10133 -6.51205 -0.0539188 -2.20185 0.140249 -1.34021 -10.8249 0.210932 -4.1825 0.182247 -2.92717 100.466 -0.480073 33.8483 0.112109 19.3591 5.28142 5.20741 2.87934 3.12218 2.52347 -146.135 3.74388 -48.0737 2.8614 -29.0306 -87.0679 -0.635105 -29.3834 -0.223661 1.02885 -0.178403 -10.0638 -341.181 4.32438 -125.875 1.56626 3.70059 1.62348 -49.7712 -3019.88 -0.463454 -1014.46 3.22904 -11.0348 1.41808 -343.321 150.632 100.293 71.692 37.3561 60.3127 35.7559 39.0551 -1034.78 -3735.19 -0.207412 -0.156166 -1.31402 0.383141 -0.73264 1.45042 -3.69753 0.21148 -1.1212 0.0310165 -0.627761 -6.56279 0.149147 -2.01343 -0.379904 -1.01734 52.6639 0.840739 17.9554 0.512878 10.2345 14.5702 -3.21354 4.01403 -0.852534 2.33153 49.2643 -2.39732 14.9406 -1.28669 9.00724 -49.4371 1.79731 -15.534 0.646857 0.150833 0.611378 -4.56188 -206.848 3.06858 -65.3398 1.16194 -8.06069 1.06742 -19.4944 -1583.02 -22.1336 -536.03 -6.8327 -14.8845 -6.86299 -184.19 415.558 -57.5752 123.067 -17.6319 -13.5968 -17.4167 29.9099 -587.544 -2153.92 0.339474 0.256753 2.20852 -0.326382 -1.25358 -1.08125 6.05181 0.00173878 1.6582 -0.0525208 1.01868 10.7899 0.0218462 3.13446 -0.199517 1.88344 -88.5142 -0.197087 -29.6583 -0.554883 -16.81 -12.4117 1.8746 -3.86713 0.712979 -3.29477 84.2932 7.28372 29.6597 3.49433 18.3656 80.9144 0.159079 23.848 0.0592555 -0.262518 -0.0531205 5.93768 340.078 0.566448 103.731 -0.12854 -4.06389 0.128137 28.1611 2660.63 12.8337 890.503 -0.00420879 18.8622 2.81321 299.258 -353.997 32.6391 -113.349 14.4477 11.3305 12.0766 -34.4033 961.643 3529.21 -0.0151568 -0.0136814 -0.109374 0.207902 -0.062249 0.0422023 -0.270201 -0.140958 -0.0951078 -0.287805 -0.0169745 -0.57495 0.266388 -0.306785 0.271866 -0.232085 4.38352 0.339664 1.46554 1.34917 0.793409 7.90613 5.91163 2.29003 4.5192 1.01038 4.18576 -5.63964 1.14956 -2.83769 0.769146 -3.61267 -1.26284 -1.2526 -0.424306 -2.57454 -0.472119 -0.444923 -18.1214 5.59167 -8.46411 1.67558 5.70566 1.72944 -4.40411 -131.764 -7.24658 -44.0359 -2.23145 -27.4198 -2.21943 -14.7284 225.492 114.318 68.9072 36.6423 87.3465 38.8828 18.6243 -42.9354 -164.977 0.0174906 0.0157879 0.126297 -0.240057 0.0717803 -0.0485614 0.311806 0.256167 0.100832 0.445027 0.0140713 0.663475 0.0830982 0.271131 0.348505 0.174652 -5.06178 -0.756243 -1.71623 -1.44392 -0.923096 -9.12893 -4.05951 -2.65658 -3.69071 -1.06749 -4.82666 -2.4636 -1.39008 -1.22029 -0.839997 4.16893 2.29075 1.36596 0.787255 3.97735 0.823055 0.432088 20.9116 1.75268 8.02564 0.740437 7.33073 0.768175 3.40435 152.151 15.6626 51.3289 5.47792 29.3779 5.04628 17.5057 -260.368 -79.398 -79.7999 -28.3837 -71.813 -27.9274 -21.5223 49.5465 190.379 -0.104389 -0.0662947 -0.92647 -0.784129 0.880788 1.05081 -1.86094 0.0143359 -0.687744 0.0960036 -0.41853 -2.78599 -1.80568 -0.876084 -0.687649 -0.526684 37.1315 -1.90814 11.8398 -1.14992 7.73654 -29.819 -7.854 -9.6997 -6.53554 -5.23948 -59.2261 -13.2041 -19.8665 -6.28798 -11.6926 -24.8813 0.0836319 -8.91852 0.197072 0.792499 0.137804 -3.39816 -87.8096 -37.969 -28.1864 -12.9472 -14.4822 -12.8726 -8.65962 -1116.13 34.5107 -361.504 13.8521 19.7954 11.7509 -113.517 -850.474 -156.556 -280.096 -70.5003 -129.616 -60.7387 -90.8337 -295.706 -1042.98 1.09127 -2.16584 -0.412574 1.2674 2.82846 3.18141 19.4541 0.879128 7.48594 1.31658 5.02434 -91.0179 2.11411 -29.0861 1.02628 -16.6826 16.5353 -1.76958 4.99708 -1.70208 2.40022 48.1971 7.77814 20.6468 6.68655 14.9064 -190.192 3.61308 -61.6874 1.63554 -36.1642 260.107 8.29768 95.8748 3.08878 12.3963 3.32926 38.136 -2868.72 43.5159 -930.606 13.8675 20.4813 13.9735 -293.244 -497.032 33.8013 -155.466 9.64138 32.6619 9.92922 -45.0189 1374.64 159.563 547.205 63.7872 135.783 64.3162 244.629 3091.29 1357.76 -1.11333 2.21149 0.416738 -1.29707 -2.84191 -3.26668 -19.8474 -0.584817 -7.21202 -1.17339 -4.80246 92.9364 -2.0188 30.4295 -0.915862 17.699 -16.7022 4.1292 -5.04514 2.65087 -2.87054 -49.3252 -8.12369 -19.9328 -7.30741 -14.0973 191.096 -5.74735 61.8592 -2.59113 36.5077 -265.366 -5.68366 -94.0225 -1.97955 -11.1334 -2.36246 -35.1884 2929.19 -41.4941 965.566 -13.3184 -18.1383 -13.5271 314.468 502.05 -81.0695 156.987 -26.1764 -51.6604 -26.3482 45.3973 -1406.81 -166.406 -537.25 -70.4584 -147.791 -68.9563 -227.532 -3153.79 -1378.99 1.52727 -3.08761 -0.486449 2.02123 2.53213 4.99055 27.2266 1.81053 9.83486 1.95141 6.48958 -129.755 2.8918 -42.542 1.42598 -24.7585 19.4961 1.27858 5.96777 -0.666338 2.94398 76.8636 12.601 29.9539 9.94893 21.2527 -170.266 8.2809 -52.1349 5.03538 -30.4136 364.027 16.7841 128.458 6.25893 18.319 6.44632 47.6557 -4089.64 59.4712 -1349.3 18.8673 28.4188 19.2654 -440.355 -586.03 -27.5785 -184.825 -7.8564 11.6475 -9.50804 -54.8286 2192.24 258.206 816.139 111.264 202.956 104.145 332.284 4326.35 1711.75 -0.00245939 -0.00404265 -0.00529932 0.0468841 -0.00977915 -0.0407779 -0.0438436 0.10687 -0.0151043 0.153246 -0.00867711 -0.16989 -0.233259 -0.0682555 -0.253106 -0.0382701 0.212389 -1.13417 0.0764829 -2.08721 0.0384637 1.78292 -2.99027 0.525918 -1.02651 0.303767 0.657571 13.3781 0.282058 5.5302 0.155575 -0.586201 0.951548 -0.200325 0.325527 1.36447 0.349629 -0.0694357 -5.35462 -4.90296 -2.03045 -1.47076 -5.32033 -1.50947 -0.837592 -6.38415 22.7065 -2.24332 7.15484 41.8075 7.27978 -0.826295 50.851 -56.4257 15.7198 -18.9488 -19.1983 -18.2085 4.39047 -6.96682 -32.8553 0.00124019 0.00342742 -0.00563069 -0.00114409 0.0246019 -0.00925568 0.0221089 0.158028 0.00713386 0.17389 0.00449602 0.144035 0.0608396 0.0437935 0.145222 0.0313945 0.225669 -2.75084 0.071995 -2.3681 0.0547454 -0.0435078 3.15024 -0.0166757 3.22384 -0.0343221 -1.65428 0.141644 -0.546327 0.125055 -0.327817 0.295601 1.40911 0.0967142 0.492056 1.55072 0.491711 0.0317135 4.53974 1.27981 1.42571 0.528501 3.05314 0.495438 0.415822 -6.78336 55.1021 -2.19783 18.6906 47.4351 18.0781 -0.6921 -1.24089 59.8886 -0.456654 22.495 61.2906 21.6871 -0.180766 3.51313 21.205 0.00419803 0.00689909 0.00904882 -0.0800638 0.0168077 0.0696005 0.0748385 0.000840187 0.0199246 0.0211749 0.0102212 0.28993 -0.52151 0.0877413 -0.346413 0.0512778 -0.362663 0.559347 -0.105309 -0.0994182 -0.0379191 -3.04468 -1.06218 -0.978335 -0.930092 -0.602451 -1.13018 8.72545 -0.370701 5.96447 -0.236772 1.00061 0.00926457 0.289731 0.0332346 0.191286 0.0352811 0.0677034 9.13808 -10.9552 2.86119 -3.73532 -7.27543 -3.53849 0.833086 10.9012 -11.1725 3.32381 -4.03789 2.02399 -4.05957 0.903824 -86.8379 -20.9335 -28.3701 -9.7372 -18.231 -7.9652 -9.06337 11.892 56.0772 -0.212323 -0.290456 -1.19469 1.99532 1.75813 -0.846785 -3.78509 0.298457 -1.366 0.283752 -0.915605 -12.2062 0.126705 -4.74866 0.48234 -3.08938 47.8815 3.67332 16.0865 1.68493 9.06671 75.8786 -4.3836 23.3934 -2.68154 15.2375 -118.221 3.10643 -39.9367 3.10235 -24.7107 -50.6077 2.5705 -17.8472 0.80786 2.40062 0.85996 -6.51673 -384.719 2.54084 -142.619 1.08282 9.98974 0.998244 -57.0751 -1439.26 -78.4165 -482.576 -27.2896 -37.9531 -26.2083 -162.525 2164.15 -64.9805 688.239 -18.4878 -37.3774 -19.7564 205.775 -601.457 -2640.95 0.214056 0.291586 1.22166 -1.99373 -1.93022 0.890468 3.81598 -0.297461 1.21214 -0.156135 0.711853 12.2537 -0.142067 3.92611 0.00893055 2.11118 -48.9622 -2.71322 -16.6169 -1.47232 -9.26477 -75.8178 6.06835 -23.5769 3.59984 -15.2944 129.792 4.49424 44 2.59715 26.7869 51.0208 -2.56089 16.522 -0.862175 -1.26205 -0.850601 5.16026 386.216 -2.86314 125.503 -1.17183 0.33347 -1.01105 39.8311 1471.75 59.2853 496.82 22.519 33.7871 20.304 169.627 -2162.41 97.0292 -691.532 27.0913 54.8489 29.7918 -209.835 606.366 2658.37 0.155227 0.215577 0.784732 -1.63894 0.481935 -0.244874 2.76724 -0.228609 0.870388 -0.091111 0.430727 9.05946 0.124685 2.71566 -0.132217 1.62451 -31.4508 -2.89145 -10.0695 -1.96579 -4.66489 -62.3261 9.01846 -21.8062 5.17166 -13.194 -32.4064 -0.860484 -11.0498 -1.01314 -6.95883 36.9988 -1.97206 11.9045 -0.604647 -0.718095 -0.678213 3.66376 285.538 2.71008 88.8577 0.624116 -2.67035 0.894791 25.4901 945.376 61.0991 307.022 20.7452 42.1441 20.9587 96.7947 -1777.61 156.389 -614.579 50.4812 87.1556 50.5648 -220.261 439.719 1941.55 -0.0132769 -0.0369661 0.0569651 0.0870845 -0.606862 0.260896 -0.236688 -0.0815338 -0.0940068 -0.148537 -0.0640987 -1.55348 0.215011 -0.613233 -0.0750558 -0.457421 -2.28307 1.16619 -0.751424 1.62307 -0.52298 3.31167 -4.34354 0.939622 -3.47687 0.66664 40.8067 0.0547835 14.0285 -0.0185441 8.78404 -3.16458 -0.732368 -1.19257 -0.251704 -1.33203 -0.283292 -0.484689 -48.9628 4.50237 -18.3375 1.35326 -1.59557 1.42748 -7.43154 68.6265 -23.1403 22.6973 -7.13057 -32.3254 -7.1126 7.44932 94.4526 -81.7868 28.4905 -27.2287 -65.5155 -29.1013 7.45205 -37.6101 -227.925 0.00424597 0.00748562 0.00660557 -0.0699949 0.00171428 0.0687373 0.0756931 -0.19879 0.0467456 -0.265462 0.0353237 0.314578 -0.0623443 0.0549475 -0.211271 -0.0442144 -0.264741 2.49229 -0.165362 2.73611 -0.229852 -2.66178 2.21568 -1.51446 0.270384 -0.974869 -0.115272 5.90945 0.587181 3.31989 0.618174 1.01204 -1.77012 0.530081 -0.616393 -2.36363 -0.62677 0.312068 9.91496 -1.30686 2.25863 -0.546868 -4.43552 -0.564055 0.0349034 7.9578 -49.9171 4.19958 -16.9071 -54.8063 -16.3286 2.43469 -75.9171 41.4847 -37.3356 14.8262 4.66368 13.5685 -21.0267 12.0278 58.4128 -0.0342593 -0.0604391 -0.0475947 0.555567 -0.0564635 -0.542288 -0.610741 0.0016957 -0.206709 -0.0581363 -0.121091 -2.53991 -0.515357 -0.838825 -0.647799 -0.478205 1.90752 0.579502 0.541506 0.68464 0.112251 21.1272 -1.33214 7.39068 -1.25694 4.77532 3.79673 8.62269 0.58573 5.08259 0.125313 -8.16578 0.000624739 -2.7576 0.0210267 -0.53895 0.039003 -0.941432 -80.0537 -10.8541 -26.5398 -3.6809 -13.6419 -3.69359 -8.74411 -57.3378 -11.8042 -17.2341 -3.89505 -13.8865 -4.54111 -4.47743 602.573 -20.2146 208.307 -10.247 -20.1102 -7.78426 74.5536 -97.0478 -471.447 0.144884 0.170329 0.850959 -1.09666 0.749116 -0.77963 2.58285 -0.198553 0.979344 -0.232542 0.704321 7.15798 -0.119494 3.10973 -0.316916 2.35911 -34.1051 -2.00399 -11.7122 -0.985628 -6.72238 -41.7041 2.90683 -12.5629 1.49131 -7.16641 -50.3721 -4.82109 -15.3679 -2.72638 -8.55027 34.5334 -1.70853 12.5994 -0.547256 -1.98501 -0.563742 4.85241 225.607 -2.43958 90.4643 -0.939925 -6.5739 -1.00683 40.2533 1025.16 43.5815 348.821 14.8693 22.7346 14.8084 121.009 -1189.45 45.1745 -372.667 13.4163 20.8758 13.4652 -107.243 410.419 1709.06 0.271292 0.309245 1.78942 -1.50461 -2.73433 0.453226 4.83634 -0.178825 1.58906 -0.286007 0.923601 12.9958 -0.558511 4.37238 -0.506503 2.83982 -71.7171 -2.07929 -24.5211 -1.58386 -14.2345 -57.2178 -4.75748 -19.0694 -2.32762 -11.5184 183.862 -8.49348 60.6613 -5.68153 36.257 64.6632 -1.47922 21.4106 -0.562713 -2.385 -0.487504 7.02949 409.605 -11.6062 137.484 -3.74305 -10.4881 -3.83276 46.6059 2155.73 48.8656 731.353 18.9199 38.0127 17.838 252.43 -1631.92 -104.311 -546.153 -36.5637 -54.5204 -36.2029 -182.91 768.502 3167.82 0.262501 0.309927 1.62703 -1.5802 -1.97843 0.386152 4.67962 -0.191119 1.40543 -0.129277 0.794097 13.0245 -0.472345 4.37586 -0.234379 2.41466 -65.2088 -3.66356 -21.7982 -2.64046 -12.5042 -60.0923 0.0673388 -19.4007 0.067786 -12.5557 133.034 -6.29373 46.5233 -3.3721 28.7021 62.5678 -1.59252 19.539 -0.517421 -0.993313 -0.52787 5.61043 410.509 -9.79533 137.658 -3.42313 -4.76982 -3.25985 46.4855 1960.1 79.9598 655.012 26.5179 58.6169 27.3463 219.527 -1713.9 -13.2676 -561.675 4.1153 -9.48939 -1.10026 -179.901 743.598 3100.91 0.00559114 0.0178631 -0.093535 -0.168577 1.56963 -0.757241 0.0996735 0.0540359 0.0522139 0.114322 0.0410765 0.750685 -0.144668 0.337901 0.0843635 0.250696 3.74874 -0.937437 1.20952 -1.3663 0.702486 -6.41067 3.50421 -1.89724 3.10235 -1.16286 -105.545 3.25468 -35.0625 2.23815 -21.1477 1.33266 0.484015 0.614753 0.16755 1.0224 0.192278 0.314201 23.6603 -3.03231 9.73468 -0.901895 1.78159 -0.963333 4.45561 -112.683 18.4093 -36.7813 5.59863 27.0517 5.58194 -11.7467 -182.84 65.0774 -56.641 20.8529 57.8386 23.3267 -15.9582 15.8383 103.649 -0.00155645 -0.00461527 0.022364 0.0434706 -0.381901 0.179904 -0.0277469 -0.100616 -0.0136628 -0.127637 -0.012304 -0.193954 -0.0404807 -0.0530174 -0.1184 0.0215965 -0.896315 2.14238 -0.228392 1.92905 0.00764786 1.65311 -2.42436 0.561494 -2.99354 0.0593694 25.6798 1.62643 7.88706 0.67684 4.49837 -0.370984 -0.897499 -0.163358 -0.314795 -1.13864 -0.316117 -0.0801063 -6.11308 -0.852518 -1.79472 -0.356513 -2.49014 -0.337252 -0.445091 26.9422 -42.8417 7.57593 -14.4055 -38.5782 -13.939 1.5688 47.1486 -45.6968 15.9798 -17.2156 -56.623 -16.8748 5.48602 -4.40903 -27.6604 -0.00081548 -0.00241061 0.0116378 0.0227041 -0.1989 0.0935922 -0.0145376 8.36004e-05 0.00106878 -0.0169688 0.00337581 -0.101304 -0.339158 -0.0455619 -0.373717 -0.0412416 -0.466425 0.482773 -0.200533 0.247487 -0.0898763 0.863396 1.30505 0.303707 0.189971 0.206288 13.3744 2.42381 5.30261 1.04892 3.60026 -0.194372 0.000400267 -0.0122555 0.0150988 -0.151746 0.0223388 0.0319354 -3.19293 -7.12745 -1.3129 -2.41824 -7.85381 -2.35004 -0.601711 14.0202 -9.62759 5.57922 -3.36103 -4.91864 -3.64422 2.44346 24.625 25.0234 8.54466 11.6406 3.76698 11.3803 3.08091 -2.31005 -14.4672 -3 -0.650386 0.170817 -3.97733 -5.46557 1.09449 5.167 -11.8086 -1.10853 -3.89171 -0.432113 -2.31295 7.37135 -0.588144 2.28237 -0.230152 1.30972 140.927 -12.4958 46.1611 -6.3034 29.2526 -210.054 -5.27575 -71.5975 -0.806413 -43.6764 -78.986 0.406385 -25.9383 0.395995 -15.5089 -160.801 -10.3099 -53.2154 -3.34954 -4.11558 -3.3701 -17.4909 238.574 -12.6648 75.7695 -4.08338 -4.92272 -4.25336 22.7725 -3745.08 199.668 -1234.91 63.0991 98.1558 65.3903 -403.172 -6054.61 -122.621 -2050.71 -50.3346 -39.1776 -38.5961 -705.068 -1946.37 -4890.06 0.0741862 -0.00899981 0.467808 -0.0433111 0.614754 -0.601781 1.34695 0.168463 0.341776 -0.033951 0.172093 -0.388372 0.217513 -0.360896 -0.359728 -0.191727 -16.5757 1.51486 -6.11535 0.710768 -3.98475 -1.66454 2.31388 -0.57429 1.10315 -0.0019873 -44.3648 1.50923 -15.4619 0.340183 -9.17361 18.3418 1.55745 5.14284 0.547405 -0.286223 0.474243 1.06754 -12.5697 4.69187 -9.18439 1.58763 -7.76402 1.48834 -6.39828 440.49 -24.2839 157.401 -7.31995 -11.0023 -7.58704 59.504 -47.9789 44.2954 -16.3837 15.7552 21.0105 14.4992 -6.07305 222.013 595.07 -0.0766647 0.00906153 -0.482606 0.0441492 -0.632396 0.619577 -1.39195 -0.264206 -0.423177 -0.00113963 -0.12796 0.391036 -0.0841132 0.307319 0.490654 0.37628 17.1 -1.91276 5.96721 -0.882052 4.19867 1.69675 0.0148238 1.33522 0.283524 0.960301 45.6379 5.34794 15.7697 3.12318 10.5784 -18.9545 -2.42757 -5.94997 -0.881301 -0.033071 -0.805821 -1.7397 12.6559 -1.81354 8.03795 -0.575407 10.589 -0.491361 5.18222 -454.424 31.2526 -156.329 7.55438 13.9865 9.1023 -55.2673 48.9074 0.456436 31.1093 2.23071 5.63951 2.40139 20.5621 -229.43 -615.801 -0.559422 0.539294 -1.72826 -2.32266 -2.62432 2.06794 -10.1571 -0.0889725 -3.45156 -0.127046 -2.326 23.2723 0.35912 7.58462 0.342982 4.34461 61.2368 -2.36673 20.7362 -2.03552 11.0371 -89.2648 -9.16021 -29.3232 -6.38948 -17.6445 189.389 4.8124 62.8775 2.89021 37.7883 -138.311 -1.01972 -46.7181 -0.240431 -1.31917 -0.359261 -15.964 753.21 7.82887 247.389 2.56398 7.53681 2.58172 80.0706 -1627.34 32.4953 -548.615 11.9035 30.1884 11.4223 -186.691 -2572.98 -185.05 -850.279 -66.4786 -132.844 -64.6637 -278.603 -1674.15 -2810.71 0.801945 -0.791589 2.56361 3.56217 2.21971 -2.31718 14.5604 0.792239 4.81704 0.629193 3.05401 -34.1598 0.0253911 -11.7543 0.204313 -7.21705 -90.8355 9.16355 -30.5532 5.93855 -16.2988 136.902 11.7854 44.7117 9.77248 26.8155 -160.189 -4.91306 -54.6443 -2.81424 -33.4287 198.273 7.49601 65.7837 2.53952 5.94964 2.54793 21.7009 -1105.58 0.430061 -376.531 0.21325 4.20819 0.118693 -130.836 2413.91 -148.35 810.14 -48.4726 -96.4967 -48.8318 273.346 3946.07 240.313 1299.04 86.8509 203.223 82.2164 422.295 2399.94 3963.43 0.786368 -0.772068 2.50328 3.46663 2.27909 -2.29712 14.2776 0.511173 4.86901 0.379769 3.02597 -33.3173 -0.0975857 -10.9474 -0.314652 -6.95498 -88.6977 4.98474 -29.0619 3.8034 -15.4671 133.23 11.8809 43.6272 8.99861 26.1019 -164.474 -9.0833 -55.5457 -5.44983 -34.1189 194.421 4.93854 65.827 1.59906 3.68071 1.66778 22.6245 -1078.32 -2.22047 -356.09 -0.632727 -6.98443 -0.722151 -116.423 2357.1 -74.646 777.393 -25.2462 -58.8747 -24.8225 253.4 3840.24 241.777 1266.4 88.2976 187.938 84.2174 413.275 2353.32 3901.19 1.37188 -2.49416 2.57622 14.4175 15.2492 -10.1316 24.9084 1.88418 8.46906 1.37717 5.38909 -107.631 -0.237499 -35.255 -0.235692 -21.0665 -91.2825 21.405 -29.8414 13.066 -18.4836 554.094 39.7787 186.978 25.5746 113.682 -1100.48 -3.83356 -360.507 -2.66567 -215.244 339.184 17.6248 114.611 5.49849 12.9089 5.8661 39.2251 -3483.49 -5.4956 -1147.97 -1.86757 -5.7163 -1.75452 -373.947 2425.78 -365.154 798.853 -128.214 -222.726 -124.247 259.846 15971.3 820.422 5373.25 286.737 553.912 277.053 1825.24 4105.56 2725.94 0.320304 0.00730243 1.44208 2.14761 -1.06674 -0.558439 5.81555 0.372762 1.90071 0.0818252 1.16981 0.315125 -0.132693 0.701855 -0.159099 0.802813 -51.0966 1.04031 -16.8334 0.326092 -11.2296 82.5374 -16.0082 30.5364 -1.43016 19.2818 76.9832 -2.69567 33.7997 0.16917 23.4839 79.1918 3.50538 26.0634 1.08734 0.837769 1.11757 8.46745 10.199 -2.86199 16.2776 -1.04477 -3.43098 -0.892234 13.9599 1357.86 -10.5583 449.459 -12.484 -0.87616 -6.65139 147.705 2379.07 -299.269 851.978 -102.36 -18.1767 -95.6297 324.732 958.556 2733.42 -0.763082 1.70168 -1.04878 -7.8753 -4.71562 4.02391 -13.8548 -1.20205 -4.63276 -0.834547 -3.03409 73.4331 0.530026 24.0537 0.222634 14.33 37.1612 -10.276 12.2514 -7.94296 7.9571 -302.665 -9.3436 -106.488 -14.5698 -67.7293 340.311 18.2752 104.932 10.6774 59.5284 -188.664 -11.2016 -63.042 -3.78549 -7.80236 -3.79843 -21.1107 2376.67 11.6894 783.227 3.78943 5.23411 3.82445 255.19 -987.54 176.328 -327.037 62.4842 137.156 60.3671 -107.566 -8724.05 -210.154 -3018.72 -85.2106 -314.096 -84.1273 -1081.29 -2283.63 -398.286 0.374761 0.251774 2.66651 0.00679301 -2.73292 -1.17071 6.80429 -0.290868 2.22281 -0.262768 1.39337 10.8649 -0.36821 3.7618 -0.445377 2.37587 -94.4814 -2.46342 -32.1694 -1.49527 -18.1157 0.26107 -3.04954 0.378373 -1.65968 -0.00779374 197.226 6.94155 65.6718 4.39783 40.0487 92.6558 -2.49852 30.4851 -0.847081 -2.27437 -0.84161 9.89096 351.644 -7.90728 120.261 -2.6219 -9.54609 -2.64167 42.05 2510.8 58.1991 849.564 20.3278 35.5529 19.5658 291.621 7.52512 -58.5738 8.10964 -20.2563 -31.8632 -19.8966 6.40212 1121.53 4063.18 0.288581 0.22877 1.80043 -0.444953 -0.182086 -1.22082 5.23958 -0.212512 1.65758 -0.12476 0.975116 9.87222 -0.184192 3.13587 -0.120855 1.73988 -63.7939 -3.66608 -21.5884 -2.13422 -11.7445 -17.1005 1.27822 -5.61582 0.235447 -3.46652 13.1405 0.495721 5.36999 0.364928 4.3244 71.3487 -1.81985 22.9839 -0.553285 -1.04705 -0.619043 7.12847 319.515 -3.94021 103.184 -1.26117 -2.54979 -1.34906 32.1578 1695.29 74.7779 571.281 23.1307 43.9295 24.3423 194.61 -492.907 22.8331 -162.857 6.83622 2.59645 7.55168 -52.9314 863.621 3252.91 0.250315 0.197049 1.55608 -0.438852 0.340025 -1.34946 4.5448 -0.312825 1.43031 -0.111197 0.874882 8.50332 -0.264088 2.70757 0.0919972 1.80023 -55.1361 -4.02851 -18.9714 -2.32928 -10.2665 -16.866 1.85193 -6.73835 -0.0256372 -4.00212 -24.5385 2.01104 -7.29066 1.18374 -3.63465 61.8877 -2.74501 19.8683 -0.822702 -0.935269 -0.90671 6.12518 275.21 -5.66882 89.0171 -1.75636 2.03484 -1.89447 27.898 1465.21 79.865 499.292 27.2956 46.5548 26.7584 173.59 -486.149 33.8813 -183.674 11.6772 -2.39413 11.289 -75.9197 749.103 2816.63 -0.0190649 -0.0331663 -0.0389811 0.328941 0.0467238 -0.319502 -0.346148 -0.198303 -0.100088 -0.163498 -0.0522841 -1.43124 -0.332382 -0.42761 -0.27792 -0.228684 1.38121 2.5171 0.345078 1.89613 0.0873484 12.6419 2.69486 4.3453 0.329237 2.54124 -3.37191 1.64752 -1.28495 1.27153 -0.868209 -4.71359 -1.80746 -1.43291 -0.586215 -1.48992 -0.606168 -0.385616 -46.3221 -7.17665 -14.3763 -2.34642 -6.00498 -2.41293 -4.08144 -36.7048 -44.8065 -10.2015 -15.3062 -33.7249 -15.1349 -2.06569 364.392 53.063 124.117 18.0069 7.7519 18.1254 43.3582 -57.0543 -279.103 -0.0578192 -0.0990099 -0.105173 1.01298 -0.106452 -0.928875 -1.04979 -0.0509688 -0.329463 0.00952428 -0.194458 -4.27261 -0.150494 -1.34397 0.171102 -0.807512 3.72657 0.414429 1.238 0.302214 0.627174 38.931 -0.199049 12.9991 -0.932673 7.69461 7.68228 -3.15563 1.37318 -0.952929 0.466762 -14.2952 -0.484616 -4.58097 -0.168634 0.069324 -0.142298 -1.40513 -138.283 -3.2619 -44.3721 -1.088 3.66678 -1.04261 -13.6479 -99.0317 -7.91629 -32.9625 -2.38577 -5.71156 -3.35456 -10.952 1122.15 0.111885 374.874 0.711011 -13.5332 0.556479 125.521 -173.032 -840.852 0.00629821 0.0170596 -0.0217267 -0.078604 0.403234 -0.17438 0.114352 -0.0749545 0.0359171 -0.0272682 0.0163158 0.736182 -0.0412587 0.257872 0.184958 0.161844 0.769833 1.90654 0.26811 1.4239 0.283874 -3.02092 -1.36828 -0.955303 -1.96908 -0.625908 -29.1 0.307516 -10.2458 0.211927 -6.61398 1.55717 -0.678063 0.499264 -0.226481 -0.245678 -0.227299 0.153491 23.8266 -0.887688 8.21296 -0.254703 3.99509 -0.258298 2.91586 -20.4579 -33.8956 -7.02842 -11.5533 -25.3002 -11.5183 -2.48531 -87.0755 -26.5985 -28.0632 -9.53125 -38.1786 -9.60261 -8.72677 18.8483 113.908 -0.603197 0.674631 -1.56467 -2.37423 -2.78549 1.69672 -10.9518 -0.36462 -3.79945 -0.398867 -2.52896 29.1126 0.551686 9.23102 0.0806265 5.17986 55.4403 -3.93354 18.1965 -2.75587 9.34537 -91.2468 -6.33897 -32.5647 -6.30556 -20.7292 201.019 3.15467 65.1612 1.27939 38.0664 -149.134 -3.53868 -51.0802 -1.09056 -3.79979 -1.25032 -17.9377 942.231 12.0039 303.928 3.98687 1.91028 3.88364 94.6035 -1473.3 61.1464 -486.463 21.7458 43.5063 20.4136 -159.212 -2630.11 -131.037 -918.937 -45.8379 -131.455 -48.6334 -335.186 -1805.15 -2699.41 -0.796976 0.897208 -2.114 -3.25755 -2.69335 1.78153 -14.4702 -0.961129 -4.71761 -0.661212 -2.88112 38.7176 0.426226 13.0264 0.149856 7.9148 74.9046 -8.90847 25.6621 -5.43896 14.02 -125.195 -5.93769 -45.0493 -7.47632 -28.7411 194.37 2.16492 63.1499 0.818809 37.1217 -197.044 -9.02734 -64.7444 -3.12369 -6.23884 -3.05865 -20.9462 1253.1 9.33007 420.379 3.02765 3.46032 3.12121 141.951 -1990.55 146.285 -676.336 45.888 89.1738 47.8304 -233.832 -3608.62 -126.759 -1267.91 -46.6792 -157.78 -47.4883 -466.756 -2385.07 -3545.81 0.918865 -1.06713 2.51252 3.95099 2.33683 -1.85642 16.6832 1.04265 5.48521 0.666929 3.36607 -46.0501 -0.386173 -15.1323 -0.473178 -9.24501 -89.0251 8.03104 -30.7376 5.50243 -16.9515 151.845 8.72943 54.2736 10.1608 34.5246 -168.642 -10.4364 -53.461 -6.18236 -31.7538 227.18 9.81357 75.0648 3.32336 6.32687 3.28433 24.5976 -1490.41 -8.49113 -492.201 -2.68212 -10.4795 -2.80233 -161.006 2365.8 -128.565 808.049 -41.6972 -88.9439 -42.5398 282.268 4376.8 183.1 1530.8 66.8113 212.369 68.1425 558.895 2749.84 3971.81 0.0231309 0.0201095 0.168471 -0.302739 0.10115 -0.0743657 0.419973 0.245537 0.136771 0.257112 0.0506249 0.867793 0.36751 0.296913 0.410489 0.13655 -5.96938 -0.754573 -2.12294 -0.795727 -1.25867 -11.6349 -4.24843 -3.82569 -3.40065 -2.32623 -7.29969 -0.664973 -2.31446 -0.613094 -1.41669 5.71887 2.23779 1.87774 0.712425 2.34097 0.755256 0.607111 28.0862 7.93264 9.52888 2.58151 8.86209 2.68271 3.28248 158.633 14.2879 55.2786 5.0488 14.6699 5.02605 20.0278 -335.366 -82.8147 -110.897 -28.0698 -66.6589 -27.6545 -36.4787 69.2226 267.037 -0.141544 -0.0857766 -1.24461 -1.07777 1.14932 1.4258 -2.56991 -0.209075 -0.887708 -0.192718 -0.503763 -3.70155 -0.482148 -1.28637 -0.612408 -0.774008 44.0999 -1.86992 14.623 -1.02941 10.0354 -41.4212 -4.36437 -13.6257 -7.42407 -8.0882 -82.9428 5.82425 -28.5841 1.74731 -17.3076 -34.9952 -1.95166 -11.9513 -0.583354 -1.79148 -0.643313 -4.17547 -119.801 -10.4159 -41.0744 -3.40457 -13.2354 -3.5248 -14.4505 -1171.93 26.3338 -389.589 13.406 14.0075 9.77362 -129.224 -1193.93 -88.0547 -394.916 -24.4773 -147.331 -27.6499 -129.605 -423.59 -1501.49 -0.0114541 -0.00995559 -0.083173 0.149494 -0.050303 0.0373006 -0.207964 -0.127037 -0.0802012 -0.0809453 -0.0174043 -0.429617 -0.0514591 -0.167726 0.279669 -0.0577376 2.94704 0.501489 0.941416 0.720111 0.469744 5.74538 1.92739 2.11427 1.77393 1.18444 3.6302 6.89678 1.45936 4.25662 0.92055 -2.8319 -1.1576 -1.04307 -0.383143 -0.73823 -0.393187 -0.415824 -13.9046 -1.1118 -5.16481 -0.323223 6.03182 -0.349208 -2.08266 -78.316 -9.33858 -25.4009 -3.26401 -13.0404 -3.1539 -8.0216 165.606 37.6178 59.0876 12.9946 34.7357 12.6706 22.2052 -34.278 -132.225 0.465062 0.0316135 2.73012 1.50867 0.0864557 -2.6564 8.44383 0.068949 2.98006 -0.0436955 1.95273 1.36423 0.102348 0.69161 0.104098 0.691365 -96.7353 1.67322 -30.6015 0.958633 -16.2889 57.9814 -6.3013 18.4347 -2.1824 10.9074 -6.23922 1.44098 -2.62385 0.952252 -1.97265 114.982 0.802184 39.8428 0.158372 -0.258819 0.267357 14.2944 44.1533 2.21303 19.8314 0.639859 2.25408 0.796479 10.0072 2570.69 -14.7397 828.458 -9.24759 -7.70497 -6.9005 257.694 1671.26 -115.223 540.533 -40.3349 -35.4004 -39.7712 168.316 1391.77 4043.49 -0.437299 -0.0347994 -2.53863 -1.35004 -0.431269 2.60788 -7.93976 0.177975 -2.65552 0.219092 -1.64231 -1.50171 0.15803 -0.370088 0.265331 -0.0481759 89.9504 1.96467 28.4289 1.12977 14.9384 -51.8848 3.28829 -17.6645 2.13979 -10.1449 31.1233 -1.27503 10.0383 -0.575312 5.92427 -108.118 1.44995 -36.1332 0.48121 1.85933 0.521144 -12.1085 -48.603 3.40458 -13.3887 1.10597 5.71617 1.17812 -2.56005 -2390.39 -48.6649 -769.886 -10.5658 -28.6431 -13.7158 -239.121 -1495.53 57.9412 -506.146 17.8264 35.2688 18.9683 -173.112 -1308.68 -3820.15 0.413399 0.0347292 2.3855 1.23457 0.678532 -2.57711 7.50581 -0.237336 2.59462 -0.195966 1.61429 1.49868 -0.0921058 0.652159 -0.101359 0.381984 -84.5246 -2.98546 -26.5411 -1.65458 -13.8485 47.447 -0.140451 15.5551 -0.00819486 9.17725 -48.9674 -1.71623 -15.9693 -1.09033 -9.38515 102.208 -1.9979 34.923 -0.673018 -1.65647 -0.717638 12.224 48.505 -1.98217 19.464 -0.610867 -2.1782 -0.695222 8.72599 2246.2 65.9138 720.383 17.8152 37.4203 19.9654 221.543 1367.62 2.09906 451.352 -0.392395 5.19172 -0.21873 146.77 1237.15 3617.87 -0.0256238 -0.0479221 -0.0235085 0.379572 -0.0279051 -0.400598 -0.465235 -0.180882 -0.164717 -0.186114 -0.101685 -2.068 -0.312519 -0.734853 -0.434974 -0.483288 0.832967 2.77379 0.384115 1.98428 0.150486 14.5878 1.79655 4.80812 -0.297351 2.94628 2.01382 1.72189 1.26021 0.512415 1.05731 -6.33522 -1.65179 -2.19999 -0.520328 -1.69717 -0.548883 -0.791462 -66.9309 -6.75026 -23.2968 -2.18311 -9.39743 -2.26311 -8.41675 -22.1357 -49.2696 -9.27048 -17.3506 -35.2341 -17.0164 -4.35841 420.48 35.9979 139.263 12.5295 -4.06928 11.7932 45.7661 -76.683 -387.022 0.0135057 0.034311 -0.0495476 -0.289489 1.63668 -0.773624 0.245213 0.0260941 0.0681601 0.000417549 0.00450731 1.48064 0.102068 0.424599 -0.0772594 0.125653 1.7556 -0.44258 0.60305 -0.283428 0.869719 -11.1257 -0.912403 -3.55117 0.745856 -2.15002 -118.114 0.565153 -39.3121 0.231954 -23.6412 3.33913 0.242005 0.990179 0.0844042 0.00779398 0.0753024 0.247159 47.9208 2.20739 14.4891 0.730197 -1.65832 0.717163 3.83752 -46.6543 7.57041 -15.88 2.3302 4.85291 2.76537 -5.48585 -320.689 -18.6579 -103.986 -5.25049 13.0781 -5.93104 -32.6991 40.4176 236.184 -0.0163774 -0.0305824 -0.0159196 0.244003 -0.0117123 -0.257583 -0.297353 0.0928983 -0.100382 0.0136911 -0.0612374 -1.31973 0.0394977 -0.459342 -0.240675 -0.279446 0.564072 -1.86136 0.246553 -1.16452 0.106645 9.37755 -0.649985 3.01901 0.431024 1.78678 0.845236 -15.4881 -0.124587 -8.85369 -0.543028 -4.04914 0.83714 -1.36167 0.280793 0.119436 0.27603 -0.462934 -42.7132 0.847679 -14.6597 0.237692 -5.20071 0.223597 -5.16888 -14.9899 32.8895 -6.03752 11.3169 20.5768 11.4467 -2.66212 270.3 -11.5419 88.143 -4.67295 9.33983 -4.35379 28.0085 -49.0117 -247.197 -0.440186 0.18005 -2.03415 -1.79453 -1.88475 2.6415 -7.99217 0.323456 -2.80854 0.230762 -1.8359 7.76978 0.294285 2.57668 0.489138 1.46691 72.0753 3.4049 23.1353 1.97649 12.2715 -68.9678 -4.96154 -22.0689 -1.84101 -12.8372 136.016 -1.178 45.1137 -0.640822 27.384 -108.831 2.76956 -37.6016 0.977672 1.96442 0.920252 -13.4181 251.469 6.37649 83.5534 2.10658 10.5995 2.1618 27.671 -1915.36 -71.4266 -623.197 -24.2533 -41.9294 -23.4717 -197.88 -1987.94 -102.316 -645.667 -31.2815 -43.1524 -32.0186 -202.932 -1317.32 -3080.45 0.619896 -0.270855 2.96014 2.80172 0.961008 -3.03523 11.255 0.0474177 3.83089 0.18684 2.42984 -11.6883 0.0882912 -4.0787 0.164985 -2.6451 -104.886 -0.301689 -33.2716 -0.116531 -17.4344 107.676 4.0691 36.2657 2.38883 21.0769 -69.3528 -2.27353 -23.0867 -1.2694 -14.2681 153.263 0.665399 51.8248 0.121069 1.87992 0.208327 17.7672 -378.293 1.86473 -130.062 0.62738 3.49132 0.637713 -46.0259 2787.28 21.5041 899.885 2.33759 12.1247 4.9169 280.937 3103.67 89.0807 1042.84 25.824 58.0433 26.5506 352.1 1855.13 4276.56 -0.588542 0.247725 -2.77691 -2.5818 -1.21288 2.94652 -10.6858 -0.126621 -3.73048 -0.171425 -2.35723 10.6902 -0.0304395 3.4139 -0.0495974 2.11938 98.3933 -1.40707 31.0297 -0.716626 16.2042 -99.2243 -1.34288 -33.0264 -0.559654 -19.4062 87.5296 -5.1791 29.6518 -3.04605 18.0129 -145.511 -1.37254 -50.051 -0.362929 -1.73068 -0.440968 -17.7327 345.988 -0.61992 112.126 -0.204914 -1.00749 -0.196913 35.203 -2614.75 9.76912 -840.951 6.24883 3.25847 4.72243 -260.262 -2860.05 -35.8388 -953.44 -6.54295 -21.9409 -8.25824 -316.858 -1761.3 -4093.79 1.75474e-05 1.49746e-05 0.000130483 -0.000254357 9.36081e-05 -5.79205e-05 0.000318597 0.236472 0.0073609 0.302579 0.0435788 0.000646207 0.35764 -0.00968983 0.647189 0.152509 -0.00462336 -0.900704 -0.100448 -0.841043 -0.0302012 -0.00977548 -3.9923 -0.323606 -3.02323 -0.0252637 -0.00675539 -0.602437 -0.456235 -0.327542 -0.0630106 0.00433841 2.14674 0.0673061 0.698604 2.74687 0.721995 0.0659021 0.0209145 7.71669 -0.206749 2.50455 13.9642 2.58091 -0.200753 0.122864 15.9579 1.79325 5.97946 14.9006 5.79888 1.74393 -0.28177 -76.7174 -6.24985 -27.8265 -58.0957 -26.8983 -6.22023 0.0525131 0.20158 0.0759445 0.0688043 0.571255 -1.11431 0.333762 -0.163403 1.37887 0.070643 0.451024 0.0409111 0.0931022 2.96914 0.163108 0.879243 0.0181313 0.130459 -20.2411 0.19639 -6.72935 0.0776276 -3.26422 -42.8252 1.11692 -14.4971 0.323508 -8.57136 -24.0865 2.54008 -9.04609 1.95394 -5.76919 18.7765 0.670091 6.18297 0.218931 0.39391 0.233373 2.0057 96.0963 3.52957 29.6547 1.1461 0.408616 1.17446 8.29135 537.897 -0.360859 179.128 -0.502712 0.566171 -0.318012 59.5901 -1234.4 17.1322 -416.173 6.10688 1.38842 5.12086 -141.892 227.275 886.636 0.129965 0.0903619 1.14328 0.835706 -1.27011 -1.16353 2.3597 0.449411 0.770572 0.333173 0.417643 3.89942 0.126684 1.30678 0.458177 0.742954 -40.5095 5.89275 -13.648 2.91033 -9.34308 32.118 -7.09937 11.5979 -0.503258 7.01857 91.66 23.3751 30.9542 14.4822 18.4438 32.1326 4.12908 10.5695 1.35669 3.06313 1.37979 3.42246 126.205 2.74687 42.2269 0.773487 9.9088 0.852112 14.1566 1076.52 -98.1568 361.691 -34.4009 -47.6748 -33.2844 122.212 925.773 -133.174 326.06 -49.2705 -6.04965 -46.7753 120.258 388.94 1419.93 0.228256 0.295463 1.41354 -1.86473 -2.5671 0.841545 4.1443 -0.355644 1.38008 -0.290236 0.868396 12.7502 -0.381902 4.13632 -0.374148 2.3968 -50.0854 -3.91379 -17.0142 -2.31708 -9.72019 -71.6658 2.50465 -25.4874 2.80511 -16.0244 185.259 -5.90576 59.3419 -3.09813 33.7539 56.434 -3.14209 18.8057 -0.982889 -2.56715 -1.01991 6.26388 412.662 -8.19622 135.126 -2.65519 -7.99814 -2.73027 43.4437 1330.99 77.0544 449.669 30.75 45.8542 28.063 153.981 -2065.7 40.8824 -720.025 15.3999 45.8237 14.8627 -261.309 683.091 2980.18 0.183931 0.248678 0.977943 -1.72487 -0.128458 0.00247163 3.33951 -0.254592 1.04663 -0.113117 0.568661 10.7313 -0.208529 3.22592 -0.00641311 1.73507 -34.6511 -4.21638 -11.9554 -2.7482 -6.27185 -66.2906 5.8417 -23.0279 4.31188 -14.034 9.27041 -1.86243 0.219829 -1.18858 -1.59477 45.475 -2.24152 14.5597 -0.642991 -0.972371 -0.715737 4.45197 347.319 -4.46236 108.218 -1.39561 -0.0754769 -1.47332 31.0622 920.835 80.0372 314.364 28.5823 52.0116 27.9314 109.746 -1910.77 105.551 -655.493 35.2803 75.3838 35.3524 -231.143 550.44 2439.12 -0.198567 -0.268085 -1.07428 1.81498 0.606754 -0.253518 -3.60524 0.25847 -1.14422 0.0897547 -0.638247 -11.5688 0.265828 -3.70665 -0.162564 -2.08476 38.0644 4.13035 13.1463 2.54933 7.00119 69.7536 -3.22101 23.9167 -2.8235 14.8626 -43.7874 3.31691 -12.7557 1.40921 -6.01362 -49.0935 2.27118 -15.8481 0.665035 0.755949 0.739273 -4.94624 -374.424 5.6958 -121.604 1.77444 -3.57539 1.89556 -38.4425 -1011.54 -79.0389 -345.565 -29.3829 -48.8158 -27.7242 -120.638 2010.59 -54.8416 683.699 -20.6859 -46.3925 -19.6222 237.319 -594.239 -2631.86 -0.00340098 -0.00881324 0.0358341 0.0848321 -0.648721 0.291103 -0.0617494 -0.0986346 -0.0188829 -0.110257 -0.00911777 -0.380321 -0.206395 -0.108438 -0.270025 -0.026114 -1.2697 2.32399 -0.566237 1.71306 -0.349173 3.26028 -2.44655 1.15545 -3.46675 0.572284 46.816 0.573496 14.4353 0.527204 8.10107 -0.840858 -0.896711 -0.26495 -0.289393 -1.00194 -0.302145 -0.0778387 -12.3091 -4.45463 -3.70819 -1.44984 -5.82847 -1.49542 -0.973368 33.7416 -40.9769 13.7896 -13.7654 -30.2274 -13.8096 6.26215 93.9748 -46.6835 32.6783 -16.0117 -66.2498 -15.6799 11.8026 -10.1779 -60.0912 -0.00898376 -0.0258783 0.122834 0.250316 -2.14311 1.01 -0.163112 -0.0260346 -0.0467982 -0.00036044 -0.0108133 -1.11674 -0.0921871 -0.323403 0.0793312 -0.122907 -4.35233 0.508848 -1.45309 0.31194 -1.06349 9.62019 0.856323 3.06508 -0.941145 1.81223 154.661 -0.275249 51.1299 0.202951 30.5734 -2.22114 -0.239751 -0.671899 -0.0818125 -0.00593514 -0.075033 -0.177934 -36.1432 -1.99294 -10.9962 -0.657668 1.70516 -0.645348 -2.96514 115.661 -8.34437 38.6251 -2.69565 -5.10898 -3.0405 12.9195 277.294 17.428 89.8078 4.88913 -17.0005 5.61567 28.1512 -26.8852 -167.971 0.00688941 0.0185284 -0.0802499 -0.178563 1.43092 -0.654826 0.125086 0.0515552 0.0417929 0.0149131 0.0172026 0.799563 0.0325243 0.2658 -0.167174 0.13093 2.84347 -1.51763 0.92782 -1.155 0.704661 -6.86256 1.09619 -2.31046 1.89226 -1.35568 -103.265 -4.56137 -33.4538 -2.81668 -19.7171 1.70333 0.470638 0.568864 0.159687 0.137426 0.155008 0.191413 25.8779 0.704523 8.61206 0.213634 -3.60237 0.202644 2.86946 -75.5636 26.4487 -24.8535 8.87466 20.1896 8.97015 -8.10832 -197.807 20.3705 -66.447 7.5043 35.5882 7.50917 -22.5233 20.6176 124.129 -0.467401 0.149428 -2.27638 -1.87945 -1.59979 2.76904 -8.4863 0.0437414 -2.85858 -0.0526905 -1.7907 6.44834 0.196367 1.94041 0.0357153 1.10921 80.658 0.350146 27.5709 0.111104 15.203 -72.2315 -3.51296 -22.2024 -3.01882 -12.387 115.452 -1.08375 38.0992 -0.854941 23.2987 -115.56 0.219952 -38.8044 0.216348 -0.616883 0.0702345 -13.1118 208.701 4.2592 65.07 1.457 0.808413 1.38099 18.7208 -2143.44 -18.6299 -727.182 -2.61059 -9.70475 -4.8364 -250.638 -2082.01 -74.8097 -658.719 -21.7927 -66.1532 -23.1027 -196.299 -1398.77 -3419.4 -0.591364 0.207138 -2.96769 -2.6111 -0.751723 3.04734 -10.737 -0.255639 -3.45297 -0.239097 -2.07186 8.93871 -0.00715646 3.14394 0.0772628 2.18019 105.153 -2.34187 35.6558 -1.54218 19.4643 -100.35 0.71633 -31.4756 -0.79298 -18.1186 54.2494 -0.632444 18.412 -0.207966 11.1476 -146.208 -2.54485 -47.6093 -0.742406 -2.34585 -0.804865 -15.1097 289.302 -0.123589 99.999 -0.0587902 1.71947 -0.0375135 35.7368 -2794.39 25.2889 -942.916 14.8066 17.2358 10.9482 -321.828 -2892.51 3.61734 -927.256 2.1756 -26.5515 2.00902 -285.004 -1769.74 -4261.98 -0.529568 0.171941 -2.60271 -2.20587 -1.25992 2.88948 -9.61502 -0.417692 -3.10727 -0.290908 -1.92812 7.41985 -0.108978 2.49656 -0.0474057 1.37595 92.2209 -5.02981 31.8543 -2.9908 17.3615 -84.7765 1.39433 -25.7528 -1.49989 -14.8104 90.9241 -3.46707 31.448 -2.21876 19.227 -130.93 -3.99258 -42.7716 -1.2586 -2.79789 -1.27968 -13.6851 240.144 -2.32581 80.5655 -0.802866 -0.97937 -0.742585 27.1561 -2450.72 74.9017 -837.292 29.4895 44.1406 26.6909 -292.48 -2443.61 18.2208 -767.25 8.78981 -38.3797 8.36724 -224.321 -1584.81 -3864.81 -0.000523924 -0.00123278 0.000833729 0.0102817 -0.0405544 0.0176209 -0.00951254 0.147431 -0.00996474 0.15299 -0.0165377 -0.0531988 0.291513 -0.0300329 0.353369 -0.0546293 -0.0295412 -2.78186 0.0671817 -2.03348 0.0838698 0.395147 2.72623 0.194545 3.25343 0.0866476 2.92668 -0.0840649 0.754962 -0.0284945 0.558049 -0.129535 1.33821 -0.10487 0.429258 1.38871 0.446444 -0.0759155 -1.72178 6.2897 -0.839429 2.05172 7.62423 2.11149 -0.461116 0.785043 49.2889 -1.10278 16.91 36.0286 16.8037 -1.27731 11.3898 52.4274 5.00797 18.5743 62.5627 17.8284 2.47187 -1.56792 -8.81289 -0.0768117 -0.130972 -0.16455 1.35817 0.0481927 -1.24096 -1.39462 -0.027931 -0.456369 -0.0151942 -0.259153 -5.65187 -0.134097 -1.83712 -0.00895367 -1.04446 5.83043 0.63112 1.92864 0.380196 0.507427 52.1974 -1.31655 16.7568 -1.49917 10.1903 -3.4779 -0.601716 -1.73603 -1.65572 -1.30812 -18.9909 -0.282673 -6.25534 -0.0810327 -0.160704 -0.0977908 -2.03133 -182.923 -2.91285 -59.9755 -0.950134 -0.226317 -0.981552 -19.3082 -154.941 -12.0794 -51.4249 -3.99821 -7.2949 -3.88627 -17.0503 1504.55 -20.0206 489.708 -7.32768 -22.9233 -6.01886 155.436 -229.87 -1115.06 -0.049887 -0.087133 -0.11332 0.837382 0.285667 -0.83224 -0.905766 0.0988446 -0.299949 0.0657214 -0.176094 -3.76008 0.0291293 -1.29854 -0.141126 -0.765862 4.01522 -1.61031 1.3063 -1.46688 0.442736 32.1824 -1.84464 9.91899 -0.32281 6.00129 -20.6156 -12.9731 -6.0301 -7.75818 -3.4815 -12.3341 0.878421 -4.09489 0.303878 0.581843 0.300858 -1.35314 -121.695 0.615548 -41.5478 0.164539 -3.06706 0.179158 -14.4935 -106.702 27.9102 -35.0269 9.48724 25.6027 9.27998 -11.2978 927.63 -32.1923 294.004 -11.5074 -2.57489 -10.6747 87.9905 -149.294 -731.564 0.306096 0.272095 2.05162 -0.73238 -1.66654 -0.739188 5.55758 -0.263306 1.90736 -0.25333 1.27635 11.7418 -0.0934166 4.06391 -0.195318 2.69583 -72.6942 -4.83764 -24.1802 -3.12833 -13.1849 -28.147 -0.213403 -8.90058 0.428997 -5.07792 120.269 -7.34635 40.4091 -3.99813 25.0167 75.679 -2.27433 25.733 -0.784728 -2.20904 -0.749232 8.9058 380.025 -1.97513 129.935 -0.684657 -4.14551 -0.62846 45.4589 1931.81 96.9048 643.54 34.9835 62.3951 32.9328 214.119 -811.311 -6.94708 -261.469 -3.02311 5.07035 -2.74777 -81.2602 916.036 3555.03 -0.267496 -0.244332 -1.72189 0.780426 0.539748 0.965272 -4.85675 0.342289 -1.56738 0.212605 -0.903655 -10.5438 0.210869 -3.18298 0.214403 -1.77792 61.0111 6.31282 20.3604 4.11577 10.8291 29.9935 -2.52787 10.7466 -0.524425 6.44539 -38.9518 4.5854 -11.6217 2.83489 -6.55073 -66.1356 3.00598 -21.5851 0.897318 1.85077 0.978834 -6.88211 -341.249 4.51349 -106.617 1.42254 4.56432 1.51074 -30.805 -1621.34 -121.24 -541.288 -42.0567 -78.7683 -41.1227 -180.864 864.535 -45.5427 302.874 -16.161 -6.69592 -15.7229 110.981 -800.521 -3130.02 -0.277958 -0.253183 -1.80098 0.781092 0.791892 0.899397 -5.04669 0.257724 -1.70899 0.149444 -0.991997 -10.9257 0.132512 -3.7498 -0.0303597 -2.03174 63.8134 5.18205 21.0211 3.3932 11.1463 30.0191 -1.88477 9.91286 -1.25833 6.31197 -57.1483 3.37416 -19.3388 2.07159 -11.4493 -68.7221 2.23432 -23.1584 0.705159 1.27429 0.766661 -7.89235 -353.611 2.82149 -120.221 0.889961 -0.719099 0.975012 -41.6812 -1695.81 -101.638 -561.287 -35.022 -66.2357 -34.2601 -184.225 865.273 -33.1824 286.936 -10.4915 -20.7958 -10.9644 94.3589 -831.829 -3249.93 -4 0.589611 -0.197384 2.97496 2.58925 0.709016 -3.03521 9.84637 0.254868 3.09377 0.475591 1.88385 -8.47978 0.0810535 -3.38074 0.142032 -2.32618 -129.125 3.41208 -44.8577 3.69038 -25.9606 93.9026 8.58736 35.1421 3.24433 22.76 -48.7454 0.0377734 -14.5273 0.698805 -10.9826 123.324 2.15052 39.5549 0.710374 4.0994 0.721787 12.1628 -273.223 1.72952 -103.012 0.597945 2.93694 0.535028 -42.3891 4203.41 -70.7913 1442.11 -24.2948 -75.5793 -24.1119 507.947 2554.13 162.005 923.919 60.8358 64.7845 55.741 356.591 1372.99 3951.96 -0.436805 0.133087 -2.13333 -1.72118 -1.68192 2.69574 -7.29455 -0.175776 -2.49906 -0.294432 -1.66754 5.71751 0.0463947 1.48032 -0.0337616 0.480338 92.5949 -3.63542 31.6235 -2.80927 18.0441 -62.421 -5.11426 -24.2383 -1.12669 -16.7212 115.633 -1.09074 37.3451 0.43212 22.8195 -91.363 -1.4843 -31.0328 -0.505304 -2.5535 -0.508397 -10.7334 184.221 1.00436 52.2898 0.331116 -0.648381 0.32699 11.3296 -3014.24 76.5598 -1022.33 26.4753 57.7332 25.8168 -352.699 -1697.84 -96.918 -630.085 -39.1079 -24.3886 -33.878 -252.916 -1017.16 -2967.12 -0.54715 0.171543 -2.71564 -2.2975 -1.08511 2.91681 -9.13729 -0.238005 -2.9698 -0.29609 -1.85079 7.3696 0.082945 2.28495 0.222097 1.41353 117.87 -4.78914 40.5682 -3.61793 23.0716 -83.3219 -5.19399 -30.3235 -0.495144 -19.8134 74.6024 -1.58669 24.5075 -0.827433 15.2887 -114.443 -2.0081 -37.5316 -0.671591 -2.59135 -0.667551 -12.1159 237.452 1.79172 75.4947 0.621809 4.86976 0.5655 22.6396 -3837.01 100.96 -1308.17 34.9892 74.4 34.1183 -455.801 -2266.34 -99.7635 -804.24 -38.8212 -14.262 -34.1473 -301.527 -1274.12 -3702.19 -0.0228807 -0.0159219 -0.204602 -0.160924 0.213043 0.221417 -0.382102 0.223467 -0.124702 -0.0939227 -0.0978412 -0.684016 -0.18418 -0.197439 -0.60334 -0.199143 8.88054 4.89353 3.15958 0.109947 1.97481 -5.83612 -14.0442 -1.2047 -11.6654 -0.842062 -14.6469 -0.424238 -4.1249 -6.42466 -2.68617 -4.78577 1.86505 -1.57376 0.6274 -0.789222 0.599465 -0.512655 -22.0394 -3.95719 -6.69263 -1.41471 -12.9692 -1.60793 -1.80242 -289.088 -106.423 -100.798 -37.6842 -2.69618 -36.1604 -36.6178 -158.741 -255.057 -39.6624 -88.9009 -211.901 -84.3776 -4.3764 -53.2809 -223.995 0.0149926 0.0139839 0.107963 -0.223573 0.0608831 -0.03349 0.250373 0.0428797 0.0999528 0.220197 0.0484829 0.600758 0.102424 0.276734 0.997765 0.140438 -4.68604 -0.134923 -1.61674 -0.326203 -0.930899 -8.10819 -1.5729 -2.5148 -0.458877 -1.25549 -4.18576 3.22575 -1.41959 2.80499 -1.09489 3.13588 0.35861 1.18352 0.108579 1.84188 0.116927 0.485909 19.3568 2.20093 8.09751 0.709426 21.4404 0.802338 3.80081 152.545 3.04632 52.0926 1.12555 7.24289 1.24262 18.1609 -220.541 -29.0646 -70.3553 -12.3321 -8.83504 -11.7624 -21.4422 34.9124 157.409 0.0417042 0.0389656 0.304498 -0.629787 0.165775 -0.0848332 0.696451 0.0445801 0.251562 0.0943886 0.113692 1.67399 0.216121 0.701431 0.438501 0.328015 -13.2164 -0.106225 -4.37425 -0.038711 -2.48672 -22.8401 0.0110985 -7.54505 -0.396905 -3.96597 -11.3972 1.72049 -4.2138 1.64445 -3.06786 8.72293 0.373823 3.07112 0.121653 0.797207 0.121833 1.13368 53.937 4.64463 21.0667 1.50765 9.44165 1.58412 9.11936 430.234 2.63871 142.894 0.944655 1.30164 0.962525 47.3122 -621.245 -1.32829 -206.545 -1.47664 -8.64545 -0.62519 -68.6521 97.114 438.059 -0.374761 -0.251774 -2.66651 -0.00679301 2.73292 1.17071 -6.25843 -0.0187048 -2.0566 0.00583824 -1.21364 -10.8164 -0.22796 -3.38498 0.091411 -1.93406 115.737 1.31521 39.7996 0.624358 23.7359 -0.246358 2.25854 0.192631 1.73236 0.582167 -187.891 4.5448 -61.8008 4.95181 -36.736 -78.3858 -0.170421 -25.8944 -0.028729 -0.0327805 -0.0533004 -8.47689 -348.511 -4.9114 -111.477 -1.6615 1.81819 -1.69122 -34.0036 -3767.59 -31.4624 -1283.75 -11.1129 -17.5915 -9.37189 -445.586 -6.70088 40.938 2.7409 14.7661 31.3976 13.0134 4.27494 -872.684 -3641.81 -0.288581 -0.22877 -1.80043 0.444953 0.182086 1.22082 -4.81924 0.026648 -1.68674 -0.0541722 -0.966829 -9.82814 -0.110881 -3.65891 -0.102257 -2.0678 78.1457 2.29119 26.4591 1.10745 15.7563 16.1368 -1.92941 6.4746 -1.83759 5.17753 -12.5186 0.941495 -6.05847 0.450822 -3.25397 -60.3602 0.211545 -20.8004 0.0819795 -0.515112 0.0729333 -7.38039 -316.668 -2.39515 -113.82 -0.817146 -2.32858 -0.868856 -43.4746 -2543.88 -51.6948 -857.815 -17.8015 -26.7628 -16.7669 -291.826 438.918 -33.9057 166.67 -12.0345 -32.2982 -11.0679 69.1091 -672.002 -2908.85 -0.250315 -0.197049 -1.55608 0.438852 -0.340025 1.34946 -4.1802 0.0329914 -1.4637 -0.151707 -0.903192 -8.46536 -0.00710167 -3.27349 -0.595214 -2.15019 67.5401 1.87507 22.3208 0.870472 13.0169 15.9156 -0.320756 4.73983 -1.27544 2.89092 23.377 0.812134 6.42214 0.443411 4.00182 -52.3563 0.265965 -18.0474 0.102646 -1.3212 0.0935677 -6.4195 -272.758 -0.164068 -100.656 -0.0517898 -12.8992 -0.184096 -40.18 -2198.63 -42.3966 -729.515 -14.4287 -21.2495 -13.6586 -240.521 432.9 -4.75051 134.538 -1.72042 -22.1186 -0.591186 38.1904 -582.892 -2518.98 -0.458068 1.20007 -0.690618 -8.90526 -10.4448 7.17305 -7.64964 -0.473651 -2.34054 -0.860787 -1.52294 51.556 0.328378 17.7488 -0.299926 10.9664 29.9756 -12.4673 7.52512 -9.34905 1.47033 -322.961 -7.45601 -111.174 0.0582934 -72.078 718.085 -6.47243 236.469 -0.853911 144.534 -95.8105 -3.97233 -30.2041 -1.35885 -7.28713 -1.29317 -8.90769 1661.16 7.12386 566.031 2.44636 -5.74972 2.72852 196.984 -975.794 269.81 -272.095 96.8663 201.846 88.4705 -55.7972 -8784.48 -156.829 -3001.93 -55.6453 -19.4219 -53.6322 -1049.14 -1066.68 64.925 0.245013 -0.370882 0.493324 3.72927 7.1331 -4.39184 4.09167 0.234706 1.42098 0.376457 1.15722 -15.9334 0.348709 -4.73766 0.152862 -2.08355 -21.4122 0.0277463 -8.13497 -1.49881 -4.3712 135.247 4.78242 53.367 -1.1153 36.8026 -490.406 -0.351016 -154.47 -3.94571 -90.7905 51.2475 1.96908 17.5673 0.592697 3.19668 0.68267 6.17469 -513.382 7.46871 -158.873 2.46041 3.06941 2.69754 -44.6889 697.031 -0.0619676 254.252 -0.208988 33.2749 -1.18499 99.5998 3678.7 95.7777 1380.62 43.0597 -11.648 36.2688 561.43 570.548 777.037 0.18888 0.11059 1.16535 2.2483 3.78446 -3.88032 3.15426 0.349906 0.961636 0.190686 0.532188 4.75105 0.460246 1.54749 0.31832 1.00215 -50.5809 1.15444 -18.1531 -0.405953 -11.1608 81.5377 -1.69406 26.3983 1.13532 16.1042 -260.185 -1.0337 -86.3281 -2.73758 -52.5428 39.5066 2.92885 12.4254 0.979781 1.6333 0.970498 3.67955 153.081 9.89271 50.2688 3.21598 6.90147 3.26649 16.2537 1646.56 -23.7776 577.523 -7.57607 10.5763 -9.14484 211.392 2217.81 -25.2583 727.617 -10.264 25.7573 -9.991 237.989 439.834 1786.64 0.363202 0.0406359 1.97483 0.941421 1.16389 -2.27514 6.0654 -0.0365876 1.98541 0.184257 1.16522 1.74575 0.0373131 0.0661388 0.576159 -0.158137 -85.7156 0.384659 -27.7132 1.7321 -15.7623 34.1419 2.71569 8.69677 3.33918 5.04019 -80.0182 1.91248 -26.3105 0.97717 -16.9048 75.9681 -0.291704 25.0309 -0.0895116 1.61754 -0.113911 8.14541 56.249 0.803874 7.67758 0.290768 12.3996 0.247981 -4.95603 2790.3 -6.18544 912.502 -2.06893 -34.5967 -1.88756 292.687 928.653 51.5305 261.934 14.2933 62.7149 15.854 55.7744 845.767 2920.33 0.57282 -0.0315507 3.53776 2.51115 -1.41718 -3.09333 9.56597 0.0694639 3.36758 0.020483 2.0267 -1.35544 -0.000439013 -0.0253658 -0.335368 -0.12027 -153.553 2.89664 -49.6 3.64187 -28.3649 91.0704 -0.597872 27.7347 0.386954 16.1167 97.4321 -3.46988 29.1534 -0.734363 15.2353 119.812 0.601778 41.4504 0.216969 0.295648 0.176166 14.8226 -43.6731 -0.011275 -5.40287 -0.0210442 -7.22204 -0.0362734 4.32111 4998.6 -58.9891 1633.68 -21.2567 -73.6737 -19.4451 523.041 2477.1 -4.74258 780.951 -7.42704 12.7915 -2.56614 230.975 1333.89 4319.29 -0.343222 -0.0369922 -1.8672 -0.877054 -1.24757 2.24174 -5.73173 0.0268985 -1.93374 -0.0246468 -1.31453 -1.58921 0.1851 -0.695059 0.284238 -0.997846 81.0439 -1.20547 26.0052 -2.03279 14.5513 -31.8076 0.314163 -9.77892 -0.714839 -6.26612 85.7715 -1.24668 28.4221 -0.956598 17.0396 -71.789 0.21156 -24.1345 0.056194 -0.280466 0.0956011 -8.19229 -51.2053 3.97385 -20.626 1.31289 6.08418 1.33639 -9.36465 -2638.22 24.1164 -858.482 8.84659 41.2855 7.8809 -272.129 -865.159 3.5667 -274.43 2.44018 -14.9792 1.2431 -82.4292 -799.24 -2755.46 -0.00846667 -0.0152702 -0.0136799 0.136764 0.0173547 -0.139148 -0.141392 0.0470701 -0.059686 0.0369094 -0.0484688 -0.656017 -0.0585966 -0.28603 -0.101759 -0.204712 0.593761 -1.39243 0.27549 -2.11795 0.266226 4.95995 -1.96167 0.470623 -1.9284 -0.0289508 -1.19315 0.38399 0.29664 -2.07334 0.173845 -1.77091 0.392709 -0.69542 0.133927 0.306348 0.123796 -0.302763 -21.1372 -1.25957 -8.49525 -0.450647 -2.19463 -0.512477 -3.81372 -19.3287 30.2035 -8.13349 10.5801 45.9431 10.0228 -3.85341 134.91 -35.2391 23.6764 -12.9107 -34.6535 -11.5184 -6.11715 -19.7158 -110.977 -0.0574061 -0.104864 -0.0639576 0.87724 -0.0519274 -0.894308 -0.958668 -0.0319196 -0.340604 -0.111202 -0.200676 -4.50501 -0.0902772 -1.63234 -0.575709 -0.973843 2.77602 0.354105 0.927965 0.407054 0.414052 31.8143 0.629892 10.3631 0.599158 6.58784 3.57005 -6.58122 2.3501 -5.18819 1.62869 -12.0072 -0.268706 -4.18004 -0.0814201 -0.941013 -0.0874948 -1.51117 -145.154 -1.94532 -51.2095 -0.626643 -12.427 -0.700801 -18.9675 -90.3676 -7.75482 -30.2131 -2.70162 -8.93083 -3.0321 -10.0516 865.343 13.5525 285.044 5.87102 12.882 4.73157 93.2657 -133.678 -756.428 0.0144348 0.0369906 -0.0482739 -0.210045 1.10279 -0.496968 0.241058 0.0246508 0.0787955 0.0549898 0.0484023 1.58914 0.153531 0.563771 0.313486 0.372248 2.09528 -0.159282 0.996701 -0.164063 0.791413 -7.61756 -0.111762 -2.56361 0.491752 -1.78758 -75.8176 0.603498 -24.4825 0.482439 -14.8485 3.01922 0.20638 0.993882 0.0673326 0.462299 0.0656869 0.324337 51.2031 3.30006 17.8056 1.0731 6.75515 1.10128 6.45081 -68.2076 3.40388 -29.2344 1.06322 3.48733 1.35032 -13.9787 -207.196 -2.53673 -69.7424 -0.563321 8.434 -0.868382 -23.436 33.6135 222.022 -0.265737 -0.299805 -1.72049 1.43642 2.1582 -0.171682 -4.43774 0.0586873 -1.43044 0.0465817 -0.858852 -12.8799 -0.073148 -3.86419 -0.170392 -2.25182 74.676 1.47904 25.4037 1.13383 15.1243 52.0936 -1.39586 17.9261 -1.1057 11.998 -148.378 -3.15657 -50.0362 -0.541492 -29.5317 -55.582 0.479937 -18.1287 0.156703 0.331141 0.162487 -5.7693 -414.996 -1.58878 -129.167 -0.547425 -3.83316 -0.486446 -36.8085 -2430.93 -33.982 -822.317 -12.889 -27.2142 -11.3117 -282.393 1416.93 -21.8228 484.096 -8.35819 -16.7466 -7.51733 169.197 -618.805 -2945.59 0.258285 0.295473 1.62888 -1.45555 -1.73223 0.0940883 4.3133 -0.0561073 1.48073 -0.128435 0.9469 12.6937 0.0860254 4.44651 -0.338272 2.87555 -70.6999 -2.26871 -23.6717 -1.87448 -13.973 -52.7876 2.9445 -17.8569 1.91616 -11.533 119.092 0.322419 39.3168 -1.04277 24.1211 54.0234 -0.458677 18.3751 -0.151497 -1.01623 -0.153485 6.35957 408.999 1.86514 141.008 0.638809 -7.09563 0.63528 50.0902 2301.49 51.0192 770.301 18.0024 43.1489 17.0789 258.926 -1435.81 49.8582 -484.96 16.1945 31.3988 16.6302 -166.054 601.453 2875.2 -0.188396 -0.218075 -1.12066 1.24159 -0.252288 0.6655 -3.14618 0.0762436 -1.02323 -0.0119033 -0.538403 -9.36864 0.0511796 -3.15952 -0.179503 -1.72604 48.6409 1.75183 15.7691 1.48231 8.89681 45.0281 -3.59584 16.812 -1.85884 10.9391 17.345 -0.643416 7.82592 -0.492268 5.0655 -39.4054 0.629469 -12.9285 0.200289 -0.140377 0.203108 -4.17577 -301.863 1.0866 -101.446 0.354405 -3.98168 0.318401 -34.4311 -1583.41 -39.2454 -518.744 -13.9089 -33.8678 -13.1992 -167.239 1224.75 -62.1886 442.324 -22.3639 -30.8515 -21.82 170.055 -438.707 -2104.85 -0.0770569 -0.0667237 -0.58206 1.05657 -0.36674 0.216108 -1.28683 -0.0619809 -0.367615 -0.0270699 -0.165178 -2.8665 0.052879 -0.624432 0.202047 -0.233785 25.2637 0.517431 8.73295 1.49228 5.23679 38.3179 2.828 13.7459 1.83099 7.69638 25.2137 0.492912 9.33337 0.76215 6.57301 -16.1174 -0.520461 -4.86292 -0.173612 -0.242794 -0.161799 -1.28271 -92.3601 1.13196 -23.6868 0.410497 4.30153 0.48884 -3.10961 -822.409 -11.8666 -281.207 -4.30229 -33.2677 -3.86026 -98.4282 1042.24 53.8467 366.24 19.1883 35.6315 18.3115 135.139 -179.438 -793.607 -0.170609 -0.113369 -1.48194 -1.1077 1.61223 1.51724 -2.84914 -0.149105 -0.982953 0.165697 -0.675112 -4.87043 -0.287302 -1.82225 0.477015 -1.3773 64.3221 -0.719288 21.1841 1.21368 12.8275 -40.1724 5.59072 -15.7091 4.3623 -9.57656 -110.842 9.96431 -38.0977 8.81638 -23.0264 -35.685 -1.2515 -12.1782 -0.371736 1.34644 -0.404869 -4.24935 -156.928 -6.17799 -56.5986 -1.99917 10.181 -2.14846 -21.7455 -2093.88 13.9873 -693.169 6.04415 -28.5855 4.95809 -227.561 -1092.68 98.6873 -407.501 40.6073 76.5551 34.1065 -165.152 -397.288 -1654.18 0.0283433 0.022922 0.214789 -0.389403 0.162422 -0.109617 0.473327 0.048419 0.131983 0.132348 0.0868374 0.984744 0.223653 0.287468 0.606749 0.305211 -9.32269 -0.0766773 -3.15753 -0.325139 -1.75749 -14.1222 0.210929 -4.71119 -0.139166 -2.15461 -11.1666 1.42142 -4.67801 0.477842 -3.06374 5.92834 0.40537 1.76169 0.13118 1.11126 0.125866 0.447129 31.729 4.80548 9.70431 1.57011 13.0464 1.5716 2.67554 303.481 1.89924 102.358 0.573258 7.38172 0.782464 34.8478 -384.122 2.87908 -128.543 0.820473 -3.41902 1.75928 -43.4185 66.0013 287.053 0.4711 -0.151127 2.17323 1.79316 1.74066 -2.55923 7.86727 -0.0497718 2.61242 0.186004 1.62229 -6.49255 0.0147057 -2.54468 0.0130119 -1.74991 -94.3269 0.96157 -30.0561 2.44541 -16.7739 65.0312 5.62197 22.9824 3.70745 14.3937 -119.672 1.59175 -41.1305 0.321864 -26.235 98.5362 -0.397691 32.7775 -0.144939 1.6556 -0.129687 10.8614 -209.193 0.307048 -77.9304 0.140318 0.192255 0.144564 -31.5572 3070.62 -18.4883 994.599 -6.99974 -49.7762 -5.57333 312.919 1768.84 106.299 615.282 37.6137 71.3516 36.0056 220.477 1097.02 3177.34 -0.372799 0.125386 -1.72066 -1.37737 -1.88266 2.32999 -6.22566 0.0413604 -2.12437 -0.235462 -1.40854 5.38667 0.121159 1.59763 -0.321053 0.74285 74.6836 -1.64183 24.2381 -2.22477 13.5351 -49.952 -3.21298 -18.1152 -2.57256 -11.2106 129.435 -0.241445 43.8028 0.518903 26.8232 -77.9754 0.331191 -26.4146 0.102374 -2.04719 0.115822 -9.07056 173.561 2.60986 53.624 0.820474 -6.82395 0.899768 15.0313 -2431.17 33.7468 -797.049 12.3938 45.6738 10.8313 -256.839 -1358.68 -61.6068 -480.987 -24.0594 -49.8162 -22.0549 -177.434 -868.114 -2497 0.711394 -0.332703 3.62753 3.6782 -0.191711 -3.45984 11.8801 0.0761792 3.99273 0.201387 2.55559 -14.2932 -0.00730632 -4.58913 -0.422757 -2.7517 -157.449 4.11547 -50.7462 4.84596 -28.645 133.395 5.9946 45.3042 3.41831 27.2861 13.1803 -2.50127 1.97477 -1.34968 -0.971835 148.797 0.663115 49.8955 0.206821 1.83632 0.196374 16.807 -460.533 -0.176397 -149.804 -0.0899798 -9.27305 -0.0559402 -47.3967 5125.44 -85.3418 1672.69 -30.8148 -99.6686 -27.4955 534.633 3628.31 117.634 1228.76 41.6348 70.4434 41.0676 419.773 1656.58 4485.03 0.0106199 0.0185823 0.0213724 -0.182503 -0.0267455 0.178451 0.17735 0.0492865 0.0616054 0.152523 0.0285534 0.798307 -0.0534259 0.2664 0.543872 0.129449 -0.927646 -1.35359 -0.382293 -1.85113 -0.149344 -6.61874 -2.23317 -2.32957 -2.09169 -1.28407 1.83878 0.0895556 0.272359 0.651859 -0.122175 2.22128 0.411941 0.76156 0.140493 1.27586 0.134882 0.26955 25.7219 -1.14652 8.58357 -0.415787 11.6933 -0.447052 2.87603 30.1976 29.3991 11.6631 10.3921 40.2057 9.41308 4.93586 -180.028 -40.9378 -62.4492 -14.2897 -38.3488 -13.5496 -22.5348 24.7299 137.489 0.00842103 0.0225764 -0.028921 -0.106836 0.551583 -0.240398 0.140629 0.0258644 0.0472594 0.0920259 0.0374936 0.9699 0.0798245 0.33396 0.443412 0.249726 1.25529 -0.348371 0.496186 -0.708198 0.299107 -3.87457 1.04887 -1.32553 0.262803 -0.927042 -37.9218 0.288183 -11.6457 0.246398 -6.771 1.76136 0.216285 0.590597 0.066225 0.770238 0.0719893 0.199221 31.2507 1.71598 10.6498 0.557035 9.53769 0.605906 3.71006 -40.8634 7.52867 -15.3238 2.7368 15.3255 2.76164 -6.23186 -105.387 18.7599 -35.8649 7.98478 4.51977 7.44406 -12.5421 19.6095 132.509 -0.0592084 -0.102786 -0.0971742 1.00611 -0.106405 -0.941827 -0.988768 -0.0360882 -0.345029 -0.0492042 -0.203123 -4.41576 -0.181466 -1.5916 -0.260261 -0.946188 4.21775 0.151167 1.10159 0.0499504 0.418756 36.4881 0.0823127 12.2025 -0.307577 7.67001 7.3154 -3.41731 2.48245 -2.91155 1.29957 -12.3842 -0.303582 -4.25894 -0.0992492 -0.42373 -0.0994629 -1.5076 -142.278 -3.90396 -50.0147 -1.26579 -5.64983 -1.321 -18.4275 -137.3 -3.38703 -39.2134 -0.972743 -1.23131 -1.35196 -8.74804 992.467 3.9361 332.667 1.59347 -3.26365 1.0418 111.795 -137.875 -764.094 -0.335518 -0.28716 -2.35801 0.614261 2.81325 0.521588 -5.60308 0.104132 -1.9209 0.125061 -1.09782 -12.3366 0.05825 -3.98643 0.255405 -2.11369 102.347 1.88255 33.9963 0.927161 20.1595 22.277 1.38058 7.21733 0.88452 5.18626 -193.413 -0.973743 -65.9822 0.715634 -39.4757 -70.1777 0.856744 -23.848 0.29333 0.971256 0.272075 -8.25195 -397.492 1.23444 -129.845 0.369304 5.32043 0.339188 -41.4469 -3331.7 -43.437 -1109.22 -15.7323 -23.6953 -13.8677 -369.227 605.93 26.5262 198.884 9.47955 17.4517 9.37982 63.8132 -781.301 -3445.41 -0.173294 -0.160257 -1.08188 0.664086 -0.731738 1.15156 -2.89398 0.0922005 -1.00492 0.123163 -0.64048 -6.88475 0.103656 -2.43984 0.452203 -1.72309 46.958 1.61468 15.4655 0.76656 9.06458 24.084 -2.02898 9.64555 -0.686321 5.74618 50.3076 0.951212 14.3254 -0.106879 8.08314 -36.2466 0.76328 -12.4242 0.242961 0.990695 0.238197 -4.3703 -221.83 2.21721 -77.0842 0.69918 9.62097 0.703449 -27.8182 -1528.62 -36.2264 -506.049 -12.6399 -18.2757 -11.9621 -166.467 655.079 -35.179 248.432 -12.5097 -10.918 -11.803 103.226 -403.54 -1815.31 0.305919 0.288196 1.94547 -0.859422 -1.36983 -0.522596 5.10878 -0.0782671 1.80653 0.0510584 1.09174 12.3811 0.00619934 4.64189 0.41024 2.84439 -84.441 -2.77159 -27.1314 -1.52786 -15.7178 -31.1681 1.14973 -9.35364 1.67108 -6.14534 94.1769 0.00138143 33.9077 0.679079 21.3168 63.9867 -0.641899 22.2041 -0.221493 0.492884 -0.21314 7.99143 398.927 0.150016 144.084 0.0496882 8.97847 0.174147 55.5734 2748.81 62.2792 895.251 21.6311 36.1063 20.3594 284.781 -847.766 18.7611 -264.766 5.70463 28.3257 5.6526 -76.4303 712.376 3220.45 0.00780579 0.00614178 0.057258 -0.0890461 0.0387767 -0.0334353 0.130355 -0.0607621 0.0379114 -0.297662 0.0460102 0.263855 0.0670695 0.0533914 -0.970668 0.0948572 -2.48523 0.331839 -0.812552 1.11733 -0.388115 -3.22938 3.46206 -1.01237 1.42588 -0.663915 -2.66593 -0.132142 -0.376905 -1.34406 0.113815 1.63267 -0.50706 0.498224 -0.173462 -2.48375 -0.16468 0.132708 8.50157 1.44104 2.09254 0.519319 -20.8468 0.545303 0.182916 80.9015 -7.13888 26.6531 -2.55226 -24.1616 -2.11606 8.63211 -87.8384 62.5619 -28.2166 21.83 25.6509 20.8533 -8.5045 18.1769 78.5428 0.0189321 0.0149034 0.139096 -0.216298 0.0937476 -0.0805623 0.316162 0.0488964 0.0870662 0.177025 0.0448682 0.640261 0.112486 0.167699 0.581783 0.121573 -6.03734 -0.0638883 -2.15313 -0.687651 -1.34421 -7.84434 -1.57145 -2.77783 -1.02117 -1.52982 -6.44523 3.02938 -2.4304 1.56695 -1.62395 3.95987 0.408999 1.16761 0.126461 1.48225 0.136781 0.289097 20.6296 2.41711 5.89699 0.789786 12.5055 0.820935 1.32072 196.533 1.53881 68.6374 0.533043 15.1342 0.554629 24.8574 -213.364 -29.0207 -74.3192 -12.0167 -19.0144 -9.55802 -26.9253 44.086 190.518 -0.209065 -0.109762 -1.79603 -1.65917 1.51166 2.12352 -3.49133 -0.187799 -1.17068 0.0536901 -0.695133 -4.71544 -0.628591 -1.57705 0.0740309 -0.95174 77.955 -0.733408 24.4156 -0.0925277 15.0267 -60.1719 -0.00172499 -20.2518 -1.76559 -11.1596 -103.928 5.38877 -35.5552 4.81853 -20.6262 -43.7284 -1.57605 -14.6407 -0.512087 0.402824 -0.512025 -4.91906 -151.934 -13.5088 -50.7761 -4.4041 1.52685 -4.42245 -16.9999 -2537.67 13.9498 -812.774 5.49579 -0.714239 4.62729 -249.321 -1636.66 -4.06084 -550.932 1.42981 -35.8313 -1.70819 -185.69 -486.836 -1939.69 0.199477 0.202303 1.22039 -0.902049 0.411732 -0.964708 3.33123 -0.0793642 1.00311 -0.0238378 0.535547 8.69109 -0.112824 2.35909 0.0609536 1.13942 -52.97 0.202755 -18.4198 0.718133 -10.9407 -32.714 2.33072 -12.1558 1.48255 -7.56332 -28.307 2.50025 -8.82885 1.82222 -5.45052 41.7231 -0.655104 13.0184 -0.206026 -0.155647 -0.203441 3.75186 280.032 -2.41168 81.8237 -0.751789 1.4261 -0.755019 19.534 1724.33 -3.06388 591.98 -0.844997 -13.7351 -0.884127 208.269 -889.815 40.0726 -320.298 14.5057 24.8089 12.9725 -123.02 464.511 2143 0.316781 0.292475 2.23824 -0.832926 -2.98258 -0.298546 5.29017 -0.0603715 1.7654 -0.0548903 1.01763 12.565 -0.258006 4.35303 -0.170936 2.49648 -97.1486 1.07897 -32.7118 1.26582 -19.4297 -30.2072 -1.87104 -9.43118 -0.474237 -6.72373 205.055 2.54821 68.3437 2.03788 41.5723 66.2586 -0.49206 22.1135 -0.147893 -0.389412 -0.168856 7.38876 404.85 -5.52497 138.538 -1.78727 -3.50293 -1.90601 48.6005 3162.48 -20.9649 1062.47 -8.05357 -24.0782 -6.67403 358.831 -821.629 -35.9508 -263.238 -11.7984 -10.5149 -11.8862 -80.5364 737.669 3316.96 0.271162 0.277413 1.68349 -1.06339 -0.892444 -0.479846 4.52834 -0.0301219 1.49497 -0.0442147 0.959075 11.9179 -0.129257 4.13938 -0.290354 2.86507 -73.0703 0.636143 -23.9845 0.642413 -13.8851 -38.5654 -0.852052 -11.6461 -0.100326 -6.9014 61.3562 4.61551 22.6795 2.76814 15.2924 56.7167 -0.241213 18.7937 -0.0687334 -0.310197 -0.0958546 6.19905 384 -2.76026 131.63 -0.922924 -6.07676 -0.968682 46.4024 2378.66 -11.9622 785.691 -4.70635 -11.3899 -3.68749 256.641 -1048.97 -18.033 -328.919 -3.91908 -4.26467 -5.24204 -95.7876 631.438 2920.32 0.00531189 0.0140072 -0.0590591 -0.134739 1.06011 -0.480358 0.0887074 0.0243439 0.0247275 0.0679986 0.0113706 0.601759 -0.0317924 0.154549 0.198008 0.0528675 2.5634 -1.2037 0.758323 -1.78079 0.356306 -4.88648 1.99606 -1.62176 0.224629 -0.945551 -72.8832 0.240117 -23.1063 1.31345 -14.2123 1.11105 0.203471 0.330098 0.0689377 0.568936 0.0642564 0.0834913 19.389 -0.682093 5.47652 -0.246646 4.26138 -0.278592 1.16109 -83.4464 26.058 -25.76 9.24434 38.5571 8.4642 -7.25396 -132.911 35.8678 -44.3258 12.2239 3.76338 12.2191 -14.9184 12.3695 82.8852 -0.00178471 -0.0046033 0.0186486 0.0442558 -0.337971 0.151272 -0.0298042 -0.0184166 -0.00612458 -0.0771908 -0.0111161 -0.197761 -0.0602679 -0.0490674 -0.391793 -0.0643231 -0.809423 0.307524 -0.413675 0.63636 -0.193937 1.605 -0.894687 0.56408 -0.101796 0.350584 23.2358 -2.4392 5.15741 -2.04927 2.5219 -0.373293 -0.153844 -0.0926759 -0.0473084 -0.644923 -0.0510698 -0.0100121 -6.37197 -1.29485 -1.76278 -0.419992 -8.41852 -0.455719 -0.349706 26.3491 -6.65346 11.915 -2.42024 -13.782 -2.42151 6.02103 43.6556 -16.116 15.1286 -6.83488 -1.74411 -6.55611 5.46886 -4.15594 -27.5399 -0.00931991 -0.0279088 0.138778 0.270315 -2.39561 1.14461 -0.15564 -0.0184917 -0.0522983 -0.0438013 -0.0314614 -1.19898 -0.112792 -0.437543 -0.246611 -0.280212 -6.02352 0.162323 -2.28212 0.205597 -1.47415 9.80333 0.128962 3.33771 -0.555697 2.26259 164.7 -1.03092 54.4431 -0.789908 33.8941 -1.94937 -0.154758 -0.653592 -0.0506192 -0.367764 -0.049017 -0.221581 -38.6319 -2.42444 -13.6958 -0.78546 -5.3134 -0.808934 -5.13245 196.084 -3.37078 71.3865 -1.04961 -4.25153 -1.31924 27.7434 266.648 2.99499 90.4524 0.387548 -9.45494 0.769323 30.6775 -21.7027 -155.407 -0.0922141 -0.163361 -0.172581 1.67693 -1.46634 -0.153524 -1.53996 0.0521114 -0.45872 0.104433 -0.259576 -7.01812 0.0524604 -1.98308 0.275987 -1.03324 7.4907 -0.363497 3.09961 -0.907003 1.90768 60.8161 -1.78575 21.4023 -0.557936 14.5684 100.812 -0.380126 33.5868 -0.715845 21.7505 -19.2877 0.431621 -5.9764 0.137954 0.851943 0.128965 -1.69262 -226.128 1.11732 -67.7509 0.333822 5.834 0.320235 -17.4545 -243.845 7.69964 -94.4523 2.19924 19.4222 2.60825 -40.1881 1654.18 -28.3086 573.759 -10.5383 -6.26082 -9.7125 206.809 -214.733 -1199.85 0.0935494 0.165183 0.193731 -1.68522 1.15566 0.322422 1.56225 -0.0532281 0.520313 -0.135469 0.362623 7.0964 -0.0933231 2.39084 -0.534741 1.66309 -8.40868 -0.113781 -2.7685 0.0394845 -1.60522 -61.117 3.01574 -21.6843 1.06761 -14.7198 -79.4523 -0.228851 -25.7563 -1.70372 -16.8067 19.567 -0.440895 6.52177 -0.1376 -1.1108 -0.134088 2.1743 228.65 -1.99496 76.7902 -0.63117 -11.3911 -0.640768 25.9903 273.728 2.6814 90.598 0.637489 -0.563253 0.93303 29.6537 -1662.37 50.5921 -579.793 18.1904 15.4837 17.2391 -210.931 217.843 1215.6 0.0934705 0.165088 0.191877 -1.68502 1.18365 0.308142 1.56094 -0.0534241 0.49538 -0.0797132 0.298973 7.09229 -0.122535 2.35647 -0.277838 1.41636 -8.32823 -0.203815 -2.13296 -0.241124 -0.919098 -61.1094 3.94645 -22.1769 1.1988 -15.0392 -81.3771 0.234787 -27.4251 -0.468671 -17.9846 19.5505 -0.442534 6.31175 -0.139536 -0.645262 -0.136504 1.97278 228.518 -2.62244 76.0372 -0.854019 -5.87276 -0.823719 25.3169 271.109 4.63329 76.5134 1.39348 5.52371 1.46701 16.4635 -1662.16 67.4694 -588.701 25.0037 17.8632 23.9969 -218.774 217.659 1214.71 -0.0124251 -0.0332133 0.0455563 0.136552 -0.754371 0.331117 -0.207496 -0.0331441 -0.0597421 -0.0819174 -0.0285228 -1.42687 0.0498183 -0.396345 -0.212803 -0.178329 -1.97732 1.39991 -0.509051 2.015 -0.256914 4.95224 -2.30432 1.72233 -0.581045 1.18079 51.8636 -0.254382 16.2666 -0.261646 9.19188 -2.59886 -0.277222 -0.788014 -0.0939882 -0.686704 -0.0877243 -0.210646 -45.9745 1.06817 -13.6276 0.380177 -4.59026 0.429077 -3.39643 64.3678 -30.3309 18.2233 -10.8007 -43.6604 -9.83388 3.95447 134.7 -41.453 46.3503 -14.0934 -10.2222 -14.0425 16.5376 -28.9336 -195.222 -0.0275148 -0.048772 -0.0465229 0.455696 0.0289262 -0.45065 -0.459492 -0.0370949 -0.144496 -0.0837935 -0.0716297 -2.09528 -0.100182 -0.681283 -0.30115 -0.359873 2.01928 0.355355 0.676005 1.0511 0.272344 16.5264 0.781431 5.50411 0.799559 3.41578 -1.9887 -6.8686 0.0837205 -2.10354 0.56229 -5.75506 -0.310783 -1.84689 -0.0954867 -0.705653 -0.103226 -0.568944 -67.5111 -2.15479 -22.1439 -0.703795 -6.49696 -0.735325 -7.15017 -65.7336 -7.76284 -21.9988 -2.86597 -22.8814 -2.69023 -7.41541 449.515 15.2766 150.262 6.21288 15.5465 4.71256 50.4592 -64.0721 -358.097 -0.0486318 -0.0864335 -0.0707217 0.787407 -0.0297537 -0.773936 -0.812141 -0.037672 -0.255107 -0.0772679 -0.149864 -3.71325 -0.189925 -1.19945 -0.395124 -0.743055 3.0696 0.199153 0.784991 0.349387 0.272617 28.5564 -0.0680632 9.5561 -0.305742 6.08028 2.04559 -3.33802 0.017621 -0.780205 -0.0930701 -10.1719 -0.316405 -3.26195 -0.102589 -0.655758 -0.0989799 -1.00321 -119.643 -4.08472 -39.0733 -1.33157 -8.5373 -1.33311 -12.4995 -99.9247 -4.39946 -28.1758 -1.48002 -7.68958 -1.69136 -6.07677 776.728 0.678147 260.464 0.113908 -3.73332 -0.537306 87.6651 -113.246 -633.617 -5 0.0703289 0.0646839 0.537519 -1.17573 0.357282 -0.115403 1.19654 0.0414824 0.364365 0.0420674 0.105283 2.79018 -0.17309 0.775071 -0.263131 0.0728101 -22.3693 -0.794083 -7.73378 -1.95751 -4.39253 -42.4462 -2.85529 -14.1433 -1.67547 -8.12113 -25.2931 -4.61187 -8.57553 -3.57032 -5.64036 15.2681 0.355074 4.79879 0.126466 0.368298 0.11284 1.39748 90.2671 -3.73048 26.7559 -1.30277 -5.65117 -1.29729 6.63451 698.186 17.609 238.959 6.09664 42.0195 5.95554 83.6398 -1149.29 -57.3081 -383.351 -20.519 -34.3594 -20.1622 -127.861 173.177 758.51 0.0861313 0.0679785 0.758761 0.451939 -0.989488 -0.675408 1.4654 0.215211 0.502912 -0.10468 0.366907 2.93229 0.226369 1.06778 -0.440473 0.879041 -31.5764 1.90919 -10.635 -0.87843 -6.48449 16.3159 -12.5024 6.05761 -8.22782 4.17054 70.049 -3.80531 24.5316 -6.22402 15.6942 18.6988 1.83344 6.35918 0.600469 -0.877706 0.615425 2.20122 94.8647 4.88512 33.5803 1.67474 -9.47482 1.7369 12.5073 985.558 -38.1935 331.446 -15.1384 20.0964 -13.38 112.37 441.775 -223.463 158.567 -72.5393 -146.938 -72.1607 60.3667 212.088 893.857 -0.0597031 -0.0532396 -0.45977 1.0037 -0.329868 0.12427 -1.01576 -0.0244163 -0.334971 0.0465688 -0.14072 -2.29652 0.0337978 -0.901977 0.385667 -0.41804 19.1337 0.426574 6.12506 0.512741 3.32047 36.2354 0.943053 11.858 1.09284 6.80279 23.3524 5.24963 8.58757 3.70063 5.50284 -12.9613 -0.209565 -4.29201 -0.0711601 0.387288 -0.0620672 -1.40621 -74.2965 0.726724 -27.7168 0.246066 8.29824 0.284428 -11.1473 -597.197 -9.80485 -194.197 -2.6993 -11.7707 -3.55985 -61.6241 981.125 21.9465 323.363 7.7535 23.2402 7.24494 105.35 -147.012 -638.692 0.222086 0.2947 1.29881 -1.92434 -1.95394 0.781285 3.77848 -0.0688753 1.21223 -0.0562596 0.68574 12.7121 0.0531118 3.95504 0.110214 2.15831 -54.0509 -1.07931 -18.6435 -0.795896 -10.8397 -69.4723 2.96353 -23.4381 0.868659 -14.8003 138.326 2.35398 46.239 -0.231798 27.5914 48.214 -0.578985 15.678 -0.19509 -0.44562 -0.195095 4.95114 411.257 1.15779 131.041 0.388489 2.4864 0.339885 39.573 1687.03 25.0818 576.489 10.3188 19.673 8.69073 201.221 -1881.06 44.0549 -632.662 14.5541 8.94411 14.9497 -214.331 546.862 2677.55 -0.220976 -0.293988 -1.28228 1.92573 1.8543 -0.757284 -3.7596 0.0647402 -1.24852 0.155833 -0.762253 -12.6814 -0.0445265 -4.22013 0.462364 -2.5313 53.3631 1.72191 18.6684 1.46765 11.151 69.5226 -3.59039 22.9672 -1.43445 14.1663 -131.272 3.44982 -42.765 5.36813 -25.264 -47.9731 0.543843 -15.9599 0.187409 1.29283 0.17248 -5.30172 -410.264 -0.972599 -136.648 -0.344479 9.86313 -0.297522 -45.5349 -1665.56 -38.4195 -574.606 -13.5542 -33.6112 -13.2473 -203.888 1882.42 -55.3634 624.314 -18.6968 -19.1523 -18.5781 205.839 -544.129 -2666.54 0.159811 0.215991 0.838157 -1.58098 0.435785 -0.31079 2.71896 -0.0628145 0.95426 -0.0763903 0.55997 9.31689 0.0515014 3.47497 -0.081937 2.16526 -34.8805 -1.50977 -11.024 -1.1782 -5.89985 -57.0763 6.43494 -19.7764 3.4996 -12.1321 -30.8506 1.17286 -11.9283 0.146108 -7.37609 34.6944 -0.529368 11.9789 -0.174697 -0.626112 -0.17795 4.26182 301.417 1.11978 108.471 0.393338 -1.68708 0.374505 41.4017 1088.69 33.1083 351.066 11.77 26.5243 11.2869 109.439 -1545.42 108.401 -529.167 34.913 57.6369 35.7585 -185.545 393.517 1939 0.0190649 0.0331663 0.0389811 -0.328941 -0.0467238 0.319502 0.324361 -0.0312561 0.106891 -0.0379796 0.0706746 1.43065 0.176519 0.492929 0.19906 0.316595 -1.62223 1.58316 -0.620352 2.59159 -0.410443 -11.8754 2.35785 -3.46118 1.7156 -2.11737 3.30773 10.8001 0.408383 8.75818 -0.00812322 4.1389 -0.265295 1.36992 -0.0952243 -0.320254 -0.0898666 0.450534 46.2839 3.80852 15.779 1.32014 4.3056 1.31985 5.49693 50.6328 -32.8635 18.5674 -11.0392 -53.832 -11.1914 7.26367 -321.543 40.9479 -98.3027 15.9406 29.8168 14.1705 -26.9945 46.945 254.413 0.0578192 0.0990099 0.105173 -1.01298 0.106452 0.928875 0.983711 0.0455106 0.34279 0.151298 0.201706 4.27086 0.0703953 1.50867 0.643307 0.888708 -4.37687 -0.761411 -1.5745 -1.13455 -0.80186 -36.5705 -1.25758 -11.945 -0.796738 -7.4111 -7.53607 1.52481 -3.00761 2.74222 -2.00897 12.5523 0.388951 4.31301 0.12733 1.29564 0.135246 1.5259 138.17 1.5224 47.9056 0.525053 13.9114 0.554153 17.2243 136.61 16.0558 48.0307 5.65459 23.8596 5.65158 17.5793 -990.197 -27.6695 -325.944 -9.43951 -17.9277 -9.45527 -105.955 142.373 766.655 -0.00629821 -0.0170596 0.0217267 0.078604 -0.403234 0.17438 -0.107155 -0.0140528 -0.0352245 0.0189068 -0.0202206 -0.735879 0.0375939 -0.27151 0.239549 -0.174933 -0.904172 0.839951 -0.536077 0.44873 -0.497523 2.83775 -1.22289 0.930003 -1.8171 0.591609 28.5462 0.0749852 9.03913 0.16964 5.20337 -1.36732 -0.119741 -0.451818 -0.0400692 0.159901 -0.0398691 -0.14801 -23.8069 0.810106 -8.50364 0.274775 5.16021 0.310713 -3.20885 28.2209 -17.4337 14.3088 -4.88407 -9.28506 -5.55334 7.90663 76.8362 -21.6888 25.3483 -7.98091 -32.5252 -7.60137 8.28522 -15.5086 -103.097 -0.363202 -0.0406359 -1.97483 -0.941421 -1.16389 2.27514 -6.17936 0.0881061 -2.02749 -0.095155 -1.21477 -1.75285 -0.0676735 -0.232354 -0.507999 0.101179 82.1842 -0.383655 26.8736 -1.76864 15.0958 -33.9871 -2.56503 -11.0062 -1.9097 -6.64655 82.3953 0.896235 26.7894 0.130044 16.7629 -78.8497 0.738179 -26.0228 0.244755 -0.863379 0.268344 -8.4798 -56.7079 -1.46126 -11.3183 -0.488487 -10.9715 -0.472347 1.37615 -2565.12 3.99386 -845.882 -0.130032 32.0697 1.87069 -276.148 -920.248 -50.9192 -301.204 -14.0223 -37.7672 -15.2825 -96.7877 -894.343 -3001.3 -0.57282 0.0315507 -3.53776 -2.51115 1.41718 3.09333 -9.74571 0.0411764 -3.37437 0.202973 -2.17329 1.36096 0.131992 0.358697 0.480237 0.14967 147.227 -3.82081 47.8646 -3.79723 26.9267 -90.6574 2.06661 -29.8294 0.41593 -17.2455 -100.326 -3.85445 -31.4917 -0.924544 -17.2562 -124.357 0.332425 -42.5449 0.107099 1.64161 0.137847 -14.913 44.0294 2.8481 12.6332 0.961956 10.3694 0.954764 2.74491 -4595.21 72.3567 -1509.56 22.8943 70.5355 25.1404 -489.087 -2454.68 24.9861 -811.941 13.0257 -1.28217 10.4383 -266.318 -1410.5 -4434.93 0.343222 0.0369922 1.8672 0.877054 1.24757 -2.24174 5.83943 -0.0675193 1.99066 0.00762865 1.30748 1.59568 -0.0367675 0.930903 0.0167082 0.838834 -77.705 0.957807 -25.2572 1.87671 -13.9884 31.6633 0.657061 11.0872 0.374871 6.72395 -88.3195 -0.580386 -29.5109 0.85261 -17.4652 74.5121 -0.563674 25.2267 -0.179422 0.115846 -0.217459 8.65867 51.623 -0.791453 25.819 -0.265338 0.374082 -0.256101 14.2646 2425.32 -16.1582 796.623 -5.24679 -34.5763 -6.32472 258.108 857.328 16.1629 295.655 4.82487 9.83683 4.55392 104.827 845.144 2831.8 0.399408 -1.38558 0.488066 10.1312 9.29692 -7.48458 6.79535 0.410788 2.15377 0.526911 1.49788 -59.7677 -0.497916 -20.1474 -0.130835 -12.1162 -20.3112 16.4527 -6.73807 12.928 -3.29881 365.755 16.0038 124.921 8.01683 77.6474 -658.159 -9.85477 -211.509 -5.70149 -126.789 86.7099 3.50694 27.9717 1.24052 4.54161 1.17547 8.68815 -1933.59 -10.7967 -649.587 -3.74216 -3.33582 -3.69512 -219.889 633.951 -341.36 211.061 -116.498 -267.835 -111.955 69.9095 9903.34 338.581 3358.34 131.748 180.175 123.749 1156.88 983.496 -1164.11 -0.370998 0.867091 -0.554642 -6.56295 -9.9065 6.41017 -6.312 -0.482843 -2.22326 -0.646459 -1.30458 37.4025 -0.302399 12.2849 -0.44807 7.75519 23.0818 -4.29752 5.54098 -2.17097 2.49598 -236.935 -4.94206 -82.6709 -1.43144 -52.343 701.313 -2.26318 222.426 0.741838 131.852 -80.5422 -4.119 -27.8765 -1.35862 -5.55436 -1.4384 -10.0073 1210.04 -6.48593 399.536 -2.24923 -9.34222 -2.31893 130.51 -720.427 88.3019 -195.817 32.8012 43.8442 29.98 -36.9881 -6415.34 -121.403 -2207.06 -60.9469 -48.8119 -51.6683 -781.095 -913.54 -229.511 -0.186123 0.487754 -0.419871 -5.71291 -4.50723 5.24507 -3.16661 -0.200347 -1.04087 -0.0835778 -0.777191 21.0396 -0.0883875 7.2876 -0.0124424 4.21833 17.4733 -9.64043 5.1064 -5.87938 5.17517 -206.247 -14.8425 -70.6925 -12.1578 -42.0423 319.082 15.4558 103.711 7.49899 63.1683 -40.4065 -1.71011 -13.3514 -0.583517 -0.738608 -0.571683 -4.38029 680.667 -1.88598 232.88 -0.653879 -0.0874178 -0.594882 81.5731 -545.373 199.749 -167.209 56.9216 121.331 62.9042 -46.4072 -5584.42 -295.946 -1898.26 -114.514 -239.457 -106.63 -657.614 -458.306 49.5211 0.335575 0.277123 2.34967 -0.523345 -2.57055 -0.720756 5.70932 0.0436081 1.762 -0.0149626 1.02494 11.9539 0.155805 3.58349 0.00650292 2.0322 -97.7833 0.508264 -34.4045 0.330448 -20.6004 -18.8937 -3.66802 -6.08727 -2.21331 -3.60403 181.978 4.12691 59.8627 0.741171 34.9898 72.8519 0.381424 23.0968 0.113876 -0.0774679 0.118234 6.91064 386.729 3.37193 120.299 1.15278 0.243056 1.11337 34.3675 3052 -5.82953 1057 -1.49706 -1.2458 -2.36684 377.99 -511.575 -68.7785 -166.879 -24.4276 -41.7842 -23.3286 -53.3394 826.314 3520.86 0.255382 0.231111 1.6074 -0.73148 -0.132029 -1.04772 4.34496 -0.0158098 1.40634 0.035925 0.806713 9.9691 0.0823151 3.29275 0.0793518 1.8283 -66.8932 -1.22651 -23.7595 -0.712736 -14.2807 -26.4078 2.67441 -8.79524 1.71273 -5.63546 9.34675 -3.25804 4.00184 -2.096 1.60224 55.4425 -0.126531 18.1337 -0.055312 0.343517 -0.0333634 5.82628 322.518 1.78499 106.887 0.62751 1.79718 0.59921 35.3302 2087.86 28.7681 727.743 9.44126 18.6821 9.33517 263.062 -715.029 44.6874 -238.428 15.0718 28.3558 14.6718 -79.4018 628.849 2742.57 0.264356 0.239346 1.66775 -0.739241 -0.295253 -0.998288 4.49764 0.0107552 1.53419 0.0762033 0.901016 10.3243 0.144823 3.96612 0.340512 2.43988 -69.4046 -1.31828 -23.3374 -0.725753 -13.6135 -26.688 1.39096 -8.89879 0.710324 -5.90642 20.9019 -2.9866 7.793 -1.58689 4.52995 57.3906 0.0997319 19.4381 0.0222665 0.687488 0.0305081 6.68685 334.01 3.1335 122.689 1.0994 7.43288 1.14012 48.4284 2166.24 30.7995 727.721 9.53607 19.0975 9.70695 246.403 -722.615 21.4819 -241.143 8.94243 10.2344 7.62593 -80.589 650.946 2839.29 -0.0185979 -0.0130762 -0.166163 -0.129194 0.1755 0.178234 -0.316417 -0.154236 -0.0806233 -0.000879822 -0.0111391 -0.564051 0.56518 -0.17471 0.346308 0.00137083 6.91501 -5.6424 2.55447 -0.549636 1.73074 -4.66413 16.2147 -2.35568 11.5739 -1.15449 -12.4242 -18.2142 -4.68146 -7.80874 -2.17928 -4.03754 -1.31263 -1.13519 -0.460749 -0.0102453 -0.433054 -0.239184 -18.248 12.1891 -5.79763 4.21533 7.46427 4.21461 -1.75417 -215.83 117.071 -77.2762 40.0522 11.0386 40.3011 -29.2204 -126.288 292.056 -56.5928 98.4764 208.468 96.1779 -28.3823 -45.7953 -188.006 -0.034391 -0.0320411 -0.250401 0.521155 -0.140344 0.0724288 -0.585113 -0.0617379 -0.213972 -0.278426 -0.0885545 -1.38211 -0.0757645 -0.52922 -1.06276 -0.190291 10.4206 0.276598 3.65426 0.860519 2.14592 18.8147 3.00227 6.2569 1.84464 3.49348 9.9354 -0.942018 3.29122 -1.96141 2.23072 -7.46615 -0.526263 -2.65113 -0.173275 -2.37361 -0.185277 -0.994663 -44.7137 -1.63541 -16.3871 -0.561527 -22.9333 -0.596411 -6.47411 -325.247 -6.26123 -112.39 -2.3187 -18.5056 -2.18454 -40.0042 509.434 56.7503 169.702 20.1864 35.1218 19.9032 56.5065 -84.6838 -372.194 -0.0338486 -0.0315338 -0.24637 0.512781 -0.13821 0.07146 -0.575886 -0.0223783 -0.219869 0.0566688 -0.103612 -1.36023 0.0469554 -0.612696 0.435153 -0.325841 10.2529 0.288094 3.30637 0.0301836 1.82146 18.5123 1.69053 6.18147 1.20101 3.50137 9.7843 5.58942 3.74972 3.6302 2.58125 -7.3484 -0.191422 -2.68819 -0.0636237 0.477044 -0.0689266 -1.05551 -44.0058 1.01141 -18.1088 0.338339 9.37359 0.394943 -8.32138 -320.012 -6.4923 -104.566 -1.92777 -1.21839 -1.88256 -33.5226 501.248 33.0311 167.429 12.2307 23.4742 11.8583 56.0611 -83.3483 -366.319 -0.728858 0.535732 -2.94395 -3.44401 -1.49039 2.91498 -12.4005 -0.273825 -4.12238 -0.322058 -2.61596 23.1091 -0.120493 8.21383 0.18627 5.22448 122.515 -6.21092 41.2226 -6.18633 23.4226 -124.335 -16.9525 -44.1188 -11.5278 -27.539 105.51 7.07789 33.0592 4.02137 21.7669 -158.232 -2.35209 -52.6781 -0.80701 -2.84788 -0.799489 -17.5145 747.62 -2.57642 260.303 -0.871852 4.21617 -0.873698 94.195 -3823.91 123.289 -1285.15 37.7724 121.67 38.3829 -435.012 -3366.55 -322.902 -1171.47 -124.198 -220.143 -116.959 -423.101 -1794.73 -4096.03 0.583046 -0.405232 2.27496 2.55052 2.15792 -2.6335 9.91968 0.166554 3.48204 0.259893 2.22882 -17.4799 -0.0370132 -5.75905 0.132378 -3.59295 -94.6741 6.08724 -30.9285 4.61103 -17.2722 92.0785 12.8692 32.5436 8.78135 20.6221 -152.766 -3.13156 -48.8803 -2.22535 -29.9414 126.577 1.43501 43.7079 0.495882 2.2974 0.508218 15.6018 -565.506 -0.815193 -187.105 -0.258202 2.70478 -0.243989 -61.3026 2954.95 -122.067 973.826 -37.5894 -90.4947 -38.6078 317.386 2493.15 244.812 865.221 95.4385 167.439 89.4204 311.162 1435.68 3349.4 0.582475 -0.404823 2.27259 2.54756 2.15941 -2.6326 9.90998 0.222251 3.46018 0.251291 2.26173 -17.4623 0.0533422 -5.35223 0.0183219 -3.05271 -94.5755 6.03759 -31.7469 4.56094 -17.9561 91.9719 11.9831 32.3524 7.6513 20.3923 -152.872 -4.08718 -50.5183 -2.65361 -30.8216 126.453 1.9088 43.5081 0.664185 2.22415 0.663281 15.3997 -564.935 1.13359 -178.267 0.39517 0.24499 0.40147 -52.8218 2951.88 -121.039 990.513 -39.03 -89.4581 -39.108 334.216 2490.27 228.804 861.449 90.0402 147.031 84.6704 308.104 1434.28 3346.16 0.00344922 0.00960652 -0.0155342 -0.00690938 0.0845748 -0.0329706 0.0586834 0.0254144 0.0190979 0.0408592 0.00971922 0.414383 -0.157823 0.134622 -0.0903209 0.0752577 0.646467 -1.80647 0.178961 -2.28928 0.121595 -0.249442 3.09459 -0.075789 1.37585 -0.0615125 -5.98732 0.225378 -2.25526 0.244322 -1.50192 0.748811 0.216302 0.245799 0.0761573 0.348093 0.0706634 0.0794375 13.406 -3.40349 4.3945 -1.17723 -1.94446 -1.15409 1.41622 -20.1774 37.5574 -5.97899 12.8145 47.5978 12.317 -1.51935 -6.75398 55.8263 -2.12057 19.3487 24.8113 19.3356 -0.623944 8.49329 57.2848 -0.0199541 -0.0330049 -0.0417952 0.375042 -0.0726277 -0.328987 -0.339491 0.0478448 -0.11031 0.0771487 -0.0650887 -1.42369 0.0663794 -0.440298 0.205797 -0.257876 1.73934 -0.760532 0.715484 -1.52396 0.414696 13.5397 -1.61629 4.56161 -1.12299 2.76533 5.14154 1.89977 2.00827 -2.74245 1.32588 -4.33196 0.406384 -1.42049 0.134612 0.653325 0.135398 -0.458256 -46.0587 1.43028 -14.6188 0.488055 4.42635 0.491109 -4.39263 -54.2879 15.7406 -20.9554 5.78652 31.6102 5.20761 -8.80942 366.607 -27.3359 123.187 -9.79567 -18.9583 -9.3658 41.6755 -49.1347 -260.947 0.00700415 0.0116506 0.0145843 -0.130224 0.020183 0.115836 0.119166 0.0176364 0.042428 -0.0135706 0.0250871 0.502554 -0.0400744 0.182402 -0.247068 0.108544 -0.606939 -0.800321 -0.168634 -0.658196 -0.0666719 -4.70132 -0.928341 -1.63655 0.313043 -1.01123 -1.42882 -13.2976 -0.573541 -7.49549 -0.315454 1.52057 0.150247 0.530153 0.0495928 -0.114402 0.0467056 0.191313 16.2585 -0.863831 5.74225 -0.293132 -5.3244 -0.32324 2.12294 18.9437 16.6825 5.62623 4.77775 13.7306 5.78361 1.43774 -127.295 -17.3962 -43.724 -5.87738 5.19488 -5.612 -15.3698 17.2469 91.7998 0.201762 0.279189 1.10774 -1.96294 -1.36689 0.654425 3.43269 -0.0841645 1.11544 -0.0801992 0.683331 12.043 0.0748104 3.69668 0.172118 2.11797 -46.0995 -2.01062 -15.9292 -1.39857 -9.15466 -70.8659 6.12673 -24.0358 4.12167 -15.5483 96.7665 -4.50737 30.014 -2.64608 16.5755 43.8017 -0.709681 14.3635 -0.233603 -0.652286 -0.233451 4.62686 389.611 1.62514 123.061 0.546761 3.81577 0.519443 36.4429 1438.85 44.0743 492.271 15.9465 31.7555 14.9251 172.195 -1918.79 100.964 -647.654 31.3553 67.5289 32.0035 -221.402 496.815 2468.28 -0.199416 -0.27662 -1.08325 1.95386 1.21075 -0.597685 -3.39278 0.0780136 -1.1825 0.148135 -0.767872 -11.9322 -0.0814325 -3.99008 0.294159 -2.46928 45.0802 2.50023 15.4149 2.20454 8.71038 70.5382 -6.73414 24.4755 -4.32219 15.3111 -85.7132 7.4582 -26.9376 5.924 -15.738 -43.2924 0.657429 -14.8774 0.22085 1.23055 0.212512 -5.26626 -386.027 -1.76786 -128.99 -0.617789 6.24176 -0.611245 -43.2878 -1407.03 -54.2127 -478.013 -18.3165 -48.4675 -18.9283 -165.006 1909.92 -111.973 654.602 -35.2845 -71.1803 -36.257 230.101 -491.039 -2441.7 -0.182288 -0.254965 -0.94461 1.85464 0.378172 -0.221718 -3.10136 0.0742905 -1.09371 0.0766391 -0.716582 -10.9981 -0.0623987 -4.02832 -0.0396915 -2.65631 39.3107 2.286 12.2202 1.94265 6.42828 66.9559 -7.25484 23.2632 -5.0787 14.6884 -26.772 5.25738 -6.0045 3.65065 -2.99236 -39.5739 0.626292 -13.7082 0.205717 0.624892 0.210337 -4.90932 -355.806 -1.35644 -126.454 -0.475002 -0.950642 -0.46044 -47.3052 -1226.96 -49.475 -391.411 -17.2806 -42.6859 -17.0569 -119.201 1812.93 -121.859 621.912 -38.7013 -85.1833 -40.1808 218.857 -448.862 -2238.54 0.00247325 0.00723503 -0.0345529 -0.0683429 0.593137 -0.278394 0.0420788 -0.0161478 0.00859198 -0.0309247 -0.00201 0.312088 0.106312 0.0749178 0.0617313 0.0123589 1.43794 1.40195 0.526648 1.9065 0.405486 -2.46731 -2.4255 -0.800765 -0.910389 -0.539729 -41.9901 3.17712 -13.6503 1.23245 -8.37347 0.536933 -0.137288 0.132846 -0.0483888 -0.262703 -0.0450346 0.0131604 10.0966 2.29322 2.73874 0.791882 1.33409 0.772702 0.492389 -44.8809 -29.2414 -15.9747 -9.83385 -39.7531 -9.55755 -5.97141 -66.8058 -44.1178 -21.8978 -15.4224 -16.6726 -15.535 -7.06589 6.0901 42.1582 -0.00244903 -0.0071627 0.0341988 0.0676594 -0.587094 0.275536 -0.0416666 0.0248666 -0.0155887 0.0844915 -0.00818798 -0.308968 0.042993 -0.103572 0.362638 -0.0527103 -1.42321 -0.65391 -0.369222 -1.16721 -0.169259 2.44263 1.91523 0.811698 0.950101 0.509546 41.5622 0.680608 14.0683 1.56242 8.89009 -0.531674 0.211459 -0.191781 0.0700504 0.718387 0.0715892 -0.0737971 -9.99563 0.926967 -3.34552 0.315656 7.81864 0.32512 -1.12796 44.421 13.6756 12.6476 5.03402 24.3691 4.59915 2.83353 66.1377 34.9036 22.0208 12.1294 17.3871 12.1059 7.31247 -6.03044 -41.7406 0.00583251 0.0182455 -0.0937281 -0.172671 1.58258 -0.759684 0.0992318 0.00829575 0.0380875 -0.0178473 0.0223274 0.787029 -0.0240834 0.322316 -0.202436 0.211638 3.90057 -0.64152 1.54942 -0.34759 1.0541 -6.23375 1.18406 -2.14655 1.94822 -1.35284 -112.036 -3.27638 -37.6261 -2.74373 -23.3011 1.26622 0.0707519 0.464921 0.0236191 -0.150957 0.0232561 0.182902 25.4617 -0.518665 9.78345 -0.174714 -4.35933 -0.199831 4.11438 -121.744 13.1593 -45.8473 3.68606 7.00802 4.28126 -18.6498 -168.787 20.5263 -57.5529 7.77054 34.5627 7.4663 -20.0283 14.3619 103.113 -0.192221 -0.185406 -1.20297 0.798156 -0.543926 1.10628 -3.27036 0.0765245 -1.00681 -0.00724097 -0.536517 -7.99761 -0.0550848 -2.26243 -0.279277 -1.10447 50.0626 0.868791 17.6718 -0.197467 10.435 28.8149 -4.2539 10.177 -2.83924 6.17535 38.5062 -0.686295 12.6476 -0.22922 8.09421 -41.7304 0.644986 -13.2089 0.211638 -0.0901322 0.213001 -3.9326 -258.737 -1.19579 -77.572 -0.396195 -6.09216 -0.384431 -20.0413 -1562.55 -20.5077 -542.355 -6.39227 1.22639 -6.51779 -194.663 780.205 -72.8717 270.633 -22.1815 -48.457 -22.4543 97.2632 -473.322 -2100.03 -0.313807 -0.291285 -2.13125 0.852449 2.31051 0.405672 -5.33897 0.0609155 -1.67061 0.0883036 -0.989012 -12.5648 0.10174 -3.92508 0.320944 -2.34338 88.6935 0.457616 31.0584 -0.56024 18.6701 30.775 1.61691 9.81373 1.27516 5.96252 -163.568 5.08212 -53.9889 2.81057 -31.7348 -68.1262 0.508414 -21.7934 0.166629 0.704595 0.169141 -6.66816 -406.492 2.18215 -129.865 0.753134 6.814 0.709693 -39.6595 -2768.29 -13.8272 -955.667 -2.02004 6.55065 -4.07337 -339.725 833.277 33.3683 269.988 9.79136 26.0018 10.4774 84.8775 -772.712 -3392.78 -0.299677 -0.287706 -1.95514 0.933425 1.64827 0.452894 -5.09858 0.0644394 -1.66467 -0.0380195 -0.977468 -12.4104 0.109841 -4.44757 -0.0900431 -2.71117 81.3648 0.464435 27.1312 -0.119924 15.8591 33.6984 0.670518 10.8663 -0.0352875 6.79315 -116.687 -1.6028 -40.2846 -0.562567 -24.7291 -65.0588 0.538832 -21.4015 0.17178 -0.36791 0.195703 -6.94135 -401.497 2.35704 -140.578 0.804853 -2.04876 0.783738 -51.2888 -2539.54 -13.6133 -848.384 -3.28869 -2.18942 -4.36273 -284.176 912.432 16.6823 297.807 3.87979 2.63041 4.90268 95.1144 -737.921 -3269.79 0.00327223 0.00121494 0.0236931 -0.0176485 0.0234212 -0.0241404 0.0556723 0.0495978 0.0746332 0.110349 0.00548043 0.0524072 -0.209658 0.0811211 0.0436381 -0.0709732 -0.986005 0.0363478 0.180606 -0.536104 -0.00388866 -0.637144 -3.6235 -0.866158 -1.69188 -0.736744 -1.65806 -4.2921 -0.531405 -1.59517 -0.754009 0.710388 0.42202 0.713949 0.150226 0.939198 0.139779 0.557029 1.69546 -4.52182 1.93817 -1.56085 0.94163 -1.49808 1.56054 30.775 -0.70846 -0.318359 0.272629 11.212 -0.349644 -6.90024 -17.2516 -65.4942 -17.5571 -24.2993 -30.6018 -23.1647 -13.6558 8.05749 29.6896 0.0103378 0.0038428 0.0748479 -0.0557468 0.0739144 -0.0761834 0.175882 -0.0748029 0.0791165 -0.179252 0.0392743 0.165761 -0.0854176 0.0822599 -0.438951 0.0122607 -3.11485 0.0523692 -0.61708 0.633958 -0.325639 -2.01256 2.94162 -0.90513 1.58729 -0.790723 -5.23263 -0.619785 -1.12659 -0.549483 -0.910328 2.24429 -0.636009 0.922798 -0.21256 -1.52332 -0.212305 0.420753 5.36267 -1.84211 2.37059 -0.626428 -9.46578 -0.62292 1.17406 97.2203 -0.938498 23.7063 -0.504781 -13.012 -0.484143 2.32546 -54.493 52.8255 -22.4099 19.6115 28.4569 18.688 -10.0744 25.4556 93.8107 0.424147 0.0655038 3.19306 3.69806 -1.69507 -4.12851 7.21626 0.106816 2.33574 0.188542 1.34638 2.82555 -0.111967 0.942475 0.314443 0.562074 -132.882 3.90442 -40.6159 2.50678 -25.0155 133.507 -1.69731 45.2517 0.29071 26.6554 119.999 10.0443 40.6881 7.42361 23.8674 92.0807 0.921881 30.1175 0.302615 1.66685 0.302717 9.66166 91.4114 -2.41216 30.4937 -0.818932 6.80615 -0.884844 10.18 4147.48 -74.7927 1308.69 -22.1385 -44.5098 -22.4804 389.165 3614.89 -12.4976 1219.59 -8.73922 18.1923 -8.0125 416.112 1044.41 3561.26 0.489844 0.0508053 2.9601 1.60374 -0.541629 -2.61403 8.334 -0.0107054 2.83133 0.0453278 1.73673 2.19152 0.0832413 0.37092 -0.100247 0.159032 -123.187 -3.435 -38.8847 -1.47045 -21.7446 57.8979 -6.35564 19.5965 -4.20679 11.883 38.3436 -1.20007 12.8048 -0.86988 6.85141 106.343 -0.0758011 35.9207 -0.0417465 0.45831 -0.0225982 12.2853 70.8994 1.79745 15.8852 0.604265 -2.14327 0.603072 0.109643 3844.88 77.4545 1238.85 23.3911 37.6897 23.135 385.732 1567.67 -106.858 528.4 -38.3372 -70.3227 -36.4349 180.09 1206.18 4035.32 0.329676 0.047619 1.90019 0.824474 1.1437 -2.34797 5.60897 -0.0934358 1.98816 0.00448514 1.10718 2.05408 0.0409188 0.687618 -0.162936 0.0452128 -79.078 -4.13607 -24.9484 -1.5129 -14.0843 29.7651 1.07546 9.6117 0.502828 5.80213 -80.9659 -1.15818 -26.029 -0.931941 -16.4644 71.5714 -0.784562 24.8782 -0.272413 0.0870939 -0.252155 8.9905 66.4529 0.884514 22.2212 0.316716 -3.4965 0.313648 7.5668 2468.17 89.9014 794.986 29.2707 36.0334 28.8918 247.289 805.931 23.4573 263.294 3.86365 11.9625 5.75497 84.197 811.79 2757.77 -0.448135 -0.062226 -2.63169 -1.30762 -0.108822 2.49416 -7.62437 0.0169968 -2.70664 -0.219117 -1.72524 -2.68416 -0.114371 -1.49562 -0.568952 -1.18164 109.52 4.13246 34.2416 1.54242 18.8831 -47.2075 4.18261 -16.6704 1.83993 -10.2369 7.70388 1.37484 2.0208 -0.266817 1.00064 -97.2883 0.130621 -33.8522 0.0618034 -1.93051 0.0456024 -12.2349 -86.8371 -2.46933 -41.9151 -0.873451 -12.2941 -0.930479 -22.5714 -3418.31 -91.3038 -1094.56 -28.8789 -38.4004 -28.5959 -336.33 -1278.21 69.0857 -443.33 24.4605 28.6353 23.6893 -159.055 -1103.48 -3740.87 0.0197064 0.0333729 0.0371959 -0.351968 0.0449883 0.321898 0.335275 -0.031783 0.114318 -0.0512622 0.0643615 1.43956 0.165506 0.449265 -0.000278296 0.249473 -1.54794 1.62107 -0.67643 1.66 -0.356864 -12.7067 2.13841 -4.40008 1.68609 -2.72645 -3.18487 11.3176 -1.50503 5.39206 -1.07289 4.27817 -0.269756 1.44861 -0.0951965 -0.433151 -0.088698 0.498396 46.5722 3.57099 14.8693 1.23512 0.00637782 1.20301 4.52525 48.314 -33.656 19.4751 -11.374 -34.452 -10.4982 8.64946 -344.052 36.8738 -117.759 12.4241 29.2035 12.0505 -41.3031 48.5246 260.134 0.00840217 0.0234622 -0.0372783 -0.0283038 0.257249 -0.104218 0.142951 -0.0386678 0.0473195 -0.105658 0.029688 1.01206 -0.0633236 0.328373 -0.422124 0.19614 1.55136 0.818571 0.501562 1.36528 0.305281 -1.02182 -2.32659 -0.346639 -1.20778 -0.214457 -18.2115 0.165313 -5.67575 -0.055577 -3.34118 1.82408 -0.328677 0.605542 -0.108534 -0.897563 -0.111205 0.200812 32.7418 -1.36477 10.7238 -0.465347 -9.09558 -0.479446 3.45398 -48.4209 -17.108 -15.8484 -6.35389 -28.4979 -5.81489 -5.09844 -27.6673 -42.136 -9.33975 -14.6978 -21.9007 -14.5336 -3.18667 20.6894 139.734 -0.0208211 -0.0352449 -0.0392591 0.372082 -0.049149 -0.339876 -0.354241 0.0185661 -0.132971 -0.021523 -0.0772882 -1.52031 -0.0419683 -0.571153 -0.245059 -0.335881 1.6338 -0.777575 0.455023 -0.22876 0.173376 13.4328 -1.07984 4.6526 0.107073 2.87393 3.47942 -12.9221 1.11195 -7.01768 0.55688 -4.52017 0.157289 -1.63422 0.052128 -0.186183 0.054657 -0.630072 -49.1847 -0.906634 -17.7888 -0.310648 -5.29846 -0.356218 -6.85746 -50.9939 16.1004 -15.1676 4.66417 4.66595 4.74002 -3.88906 363.713 -17.6669 124.507 -6.09075 3.23521 -5.77859 43.6756 -51.2695 -274.8 -0.464091 0.0378674 -2.50376 -1.65829 -0.897883 2.71853 -7.89584 -0.0645285 -2.52536 -0.0685925 -1.50374 1.63343 -0.0987468 0.989055 0.246246 0.77065 104.196 -1.10981 34.4219 -2.26666 19.5906 -59.8675 -6.20024 -19.9057 -2.38406 -12.1103 63.564 3.39139 20.8829 2.13312 13.6864 -100.752 -0.563394 -32.6956 -0.186627 -0.652395 -0.191045 -10.292 52.8444 -2.12817 27.209 -0.715223 5.32504 -0.710891 15.4944 -3252.15 18.0352 -1079.73 10.1 41.165 6.85878 -357.167 -1621 -120.055 -539.922 -40.4403 -48.8393 -39.1152 -179.386 -1142.77 -3554.71 0.404016 -0.0323303 2.16312 1.37978 1.2961 -2.61705 6.87376 0.0224642 2.19045 0.105989 1.37856 -1.39459 -0.0732252 -0.643586 -0.00586178 -0.316736 -90.0198 1.83304 -30.5864 2.31524 -17.4016 49.8127 4.80776 17.3928 1.47339 10.8372 -91.7554 -1.22812 -30.4251 -1.43838 -18.9357 87.7103 0.203691 28.3951 0.0703817 0.961597 0.0748476 8.91588 -45.1172 -1.58066 -18.8986 -0.539825 -0.138419 -0.514139 -8.73193 2809.68 -33.7722 950.473 -15.0867 -42.9921 -12.0853 325.763 1348.75 93.553 464.229 32.2822 31.4258 30.5589 163.994 994.844 3096.55 -0.549954 0.0713144 -3.08462 -2.23427 0.0548566 2.95514 -9.35668 -0.148519 -3.12661 -0.252403 -1.88567 3.07619 0.042163 0.574279 -0.262724 0.311964 128.369 -4.64944 42.551 -4.28335 24.3226 -80.6613 -2.1111 -26.6218 0.0599374 -16.341 -3.88347 -5.46619 -0.25454 -4.74566 0.590271 -119.393 -1.28056 -39.8848 -0.441218 -2.22878 -0.434812 -13.3372 99.52 0.912337 23.4544 0.313154 -5.63992 0.316114 1.43712 -4006.63 90.514 -1333.21 34.019 81.7363 30.2215 -442.874 -2184.02 -49.0672 -723.884 -12.9121 -6.73895 -13.9552 -238.185 -1354.2 -4129.84 -6 -0.250285 -0.251407 -1.58621 1.00606 0.542972 0.745062 -4.44988 -0.103329 -1.6651 -0.00105809 -1.16653 -10.846 -0.256584 -4.19959 -0.151131 -3.16795 59.2849 0.670055 19.4689 1.34064 10.6477 37.8987 -0.425871 13.3439 -0.883175 7.57182 -38.8966 -1.56935 -12.9834 -1.30737 -8.76041 -59.3367 -0.98608 -21.4264 -0.356793 -0.0753151 -0.352105 -8.26101 -350.933 -5.58221 -129.634 -1.97282 -3.34798 -1.93852 -51.5729 -1661.83 -18.6515 -549.619 -8.65126 -29.7597 -7.03756 -179.632 1070.74 -4.93753 370.57 -2.35074 -12.3052 -1.85397 132.697 -703.308 -2927.6 0.261416 0.261948 1.66952 -1.01836 -0.83067 -0.655978 4.64778 -0.0418907 1.54329 -0.13583 0.962226 11.3008 0.105292 3.7329 -0.15586 2.29511 -62.3986 -2.36766 -20.8716 -2.36003 -11.2674 -38.3619 2.96764 -12.4334 1.40366 -7.48506 59.5063 1.60355 19.3668 0.574856 11.8747 61.9756 -0.301869 20.6382 -0.0553743 -1.13864 -0.117733 6.87957 365.648 2.32072 121.204 0.855866 -3.27032 0.712782 40.0919 1749.11 50.6975 585.591 15.9286 49.0568 17.0239 196.372 -1083.83 52.7745 -354.879 16.4037 22.0557 16.6477 -114.091 734.587 3055.63 -0.291553 -0.284292 -1.94713 0.985983 1.8913 0.431428 -5.18359 0.028036 -1.62141 0.0761628 -0.930799 -12.2647 -0.148898 -3.62267 -0.148287 -1.83462 72.774 2.70655 24.7044 2.66863 13.906 37.1423 -2.4907 12.5102 -1.55102 8.41001 -135.486 0.446816 -43.3608 -0.218398 -24.6488 -69.1203 0.170576 -22.1302 -0.00279108 0.600282 0.052887 -6.79258 -396.836 -3.26557 -122.297 -1.14935 -3.29813 -1.0837 -34.1479 -2039.95 -58.1033 -689.73 -18.6846 -55.6473 -19.7419 -235.561 1049.37 -43.8906 352.488 -13.9282 -24.9705 -14.7541 119.195 -819.272 -3381.11 -0.00419946 -0.00315011 -0.0309044 0.0452059 -0.0219264 0.0196781 -0.0746634 -0.209801 -0.0673353 -0.211407 -0.0517671 -0.1359 -0.24997 -0.120527 -0.208369 -0.0949297 1.15506 0.54325 0.0704136 0.887496 -0.0175417 1.70292 3.60027 0.531545 2.4355 0.408527 1.57073 1.35025 -0.219322 1.49734 -0.0680406 -0.995595 -1.86619 -0.709732 -0.61288 -1.88044 -0.645879 -0.482025 -4.39717 -5.3926 -3.08909 -1.75619 -4.49576 -1.83143 -2.0817 -32.3777 -10.2714 -4.93569 -3.64614 -16.6768 -3.32268 2.16457 48.1123 67.9503 15.3694 21.4508 46.0676 22.76 4.78943 -11.8006 -45.4798 0.233153 0.114753 1.98174 1.87371 -1.60887 -2.367 4.14529 0.363139 1.41149 0.454616 0.787807 4.95057 0.602537 1.66506 1.05367 0.936882 -74.0678 2.31783 -24.4859 3.5759 -16.281 70.5834 3.34168 23.1858 8.18214 13.319 115.254 0.555625 39.284 5.35156 23.0653 55.2752 3.29107 18.7185 1.24048 4.10277 1.16684 6.43633 160.18 13.0188 53.7387 4.49583 22.7685 4.46746 18.141 2076.22 -35.6563 689.704 -9.0135 -60.9449 -10.8722 228.93 1994.17 68.6846 658.777 23.3816 162.176 22.9738 215.729 655.168 2319.99 -0.0208956 -0.0156893 -0.154068 0.22534 -0.108595 0.0970994 -0.371508 0.088062 -0.0736746 0.0495357 -0.0329442 -0.676854 0.323854 -0.161763 0.229358 -0.0901663 5.7583 -0.138197 2.24654 0.170783 1.1585 8.48863 1.93951 2.24864 0.826484 0.966554 7.77938 -2.37914 2.65929 -1.35842 1.09499 -4.95386 0.777202 -1.20798 0.298006 0.434851 0.280031 -0.09172 -21.9003 6.98277 -5.92603 2.45051 4.94191 2.32276 -1.02921 -161.413 1.98717 -60.0283 0.677435 -3.64865 0.494364 -24.1801 239.827 37.2218 69.0603 12.0484 16.5367 12.3179 15.7331 -58.7173 -226.349 0.603197 -0.674631 1.56467 2.37423 2.78549 -1.69672 10.7244 0.354375 4.07638 0.298128 2.7226 -29.1044 -0.57501 -9.33985 -0.14163 -5.17617 -58.4795 1.32354 -18.1708 1.37818 -9.68274 89.4381 0.312143 31.7889 4.30392 20.8392 -199.543 -2.10543 -66.5589 0.664211 -40.6211 143.004 3.313 52.2022 1.23563 2.80909 1.25386 20.48 -941.701 -12.5309 -306.244 -4.2649 -3.29115 -4.13947 -97.0506 1639.26 -18.6872 522.836 -4.46739 -21.1124 -5.45526 158.613 2526.87 13.1569 880.137 -1.6348 91.2825 4.54225 319.207 1695 2689.98 0.796976 -0.897208 2.114 3.25755 2.69335 -1.78153 14.1697 0.790477 5.08849 0.511437 3.18402 -38.7067 -0.614298 -13.1756 -0.344803 -8.10487 -79.011 5.42697 -24.946 3.12269 -12.7726 122.713 -1.96508 43.6535 4.43923 28.5893 -192.942 -2.28612 -66.2341 0.532123 -41.2938 188.944 7.24206 66.3283 2.63311 4.75636 2.58045 24.4203 -1252.39 -13.4204 -423.553 -4.63377 -7.75161 -4.59784 -145.081 2214.78 -93.2474 713.792 -28.1705 -52.083 -29.5935 222.558 3466.98 -27.0275 1208.3 -14.1547 97.6325 -8.87473 438.407 2239.53 3534.21 -0.918865 1.06713 -2.51252 -3.95099 -2.33683 1.85642 -16.3367 -0.960382 -5.81012 -0.660624 -3.62686 46.0371 0.707509 16.0417 0.294164 9.87118 93.9055 -6.66733 28.6679 -4.03751 14.8903 -148.835 2.42987 -52.6299 -5.62861 -34.3888 167.403 4.764 57.341 0.937202 36.4868 -217.841 -8.78533 -75.9693 -3.21937 -6.11468 -3.13625 -27.6126 1489.57 15.4631 511.766 5.40212 6.71875 5.27675 180.799 -2632.3 114.887 -830.024 32.8988 67.9965 35.6896 -246.072 -4205.01 33.6562 -1459.55 17.6227 -123.019 11.342 -525.646 -2582.04 -3963.25 0.00846667 0.0152702 0.0136799 -0.136764 -0.0173547 0.139148 0.150531 0.160424 0.0787122 0.129795 0.0567698 0.658773 0.220382 0.281812 0.147203 0.203538 -0.511287 -2.61676 -0.316591 -2.2678 -0.174971 -5.15196 -2.03962 -1.68654 -0.333577 -0.780681 1.24323 -3.11768 -0.265605 -3.15296 -0.166767 2.00725 1.42839 0.923809 0.469123 1.15606 0.48689 0.474501 21.3152 4.75667 8.45046 1.55198 3.18061 1.59685 3.68886 14.332 48.9537 7.51862 15.7433 42.4202 16.1204 4.21695 -145.557 -38.8358 -47.9752 -11.9895 -6.87155 -12.9463 -15.719 23.7916 122.101 0.0574061 0.104864 0.0639576 -0.87724 0.0519274 0.894308 1.02064 0.0684189 0.326824 -0.049709 0.198132 4.52394 0.172971 1.41496 -0.360046 0.862549 -2.39042 -0.492743 -0.929569 0.736564 -0.590029 -33.0459 0.637788 -10.9601 1.75165 -6.49741 -3.7199 -0.546571 -0.595488 1.8098 -0.36268 13.6096 0.623706 4.42471 0.245134 -0.426777 0.225947 1.40435 146.376 3.75092 46.808 1.29894 -7.72971 1.25908 14.3186 67.0067 9.45531 24.8627 1.34631 -13.5748 1.74428 10.0764 -933.639 9.32389 -310.404 3.43134 29.2174 3.12839 -102.892 161.313 832.401 -0.0144348 -0.0369906 0.0482739 0.210045 -1.10279 0.496968 -0.256641 0.0464147 -0.0603939 0.0395943 -0.0102124 -1.59582 0.228426 -0.426229 0.215034 -0.174792 -1.80424 -0.388608 -0.607431 0.0595951 -0.741893 7.91246 -1.30052 2.62563 -0.184007 1.72944 78.9999 -0.287545 26.1933 -0.408886 15.5538 -3.42216 0.408715 -0.918925 0.151143 0.348177 0.142889 -0.156197 -51.6343 4.9203 -14.9391 1.72026 4.62548 1.62221 -3.4584 50.5753 7.44868 17.0057 2.38181 -0.970454 2.24574 5.80309 223.549 -23.8518 74.3481 -8.25372 -2.56188 -7.65823 24.7018 -40.5623 -245.524 -0.335575 -0.277123 -2.34967 0.523345 2.57055 0.720756 -5.96627 0.233671 -2.03571 0.16853 -1.26127 -11.9554 0.105566 -4.46738 0.234505 -2.75782 87.8191 3.82188 29.288 1.71509 16.9007 19.7146 0.945221 6.06737 0.614719 3.7882 -184.146 -2.09671 -60.994 -4.00881 -36.7141 -79.5569 1.98672 -26.9784 0.674167 1.4098 0.690841 -9.23803 -386.83 2.22475 -139.404 0.708824 4.96143 0.778649 -53.279 -2461.69 -80.5018 -822.537 -27.441 -39.0223 -26.1304 -275.023 556.992 19.4076 176.305 6.25705 13.8305 6.67714 52.5074 -942.976 -3720.84 -0.255382 -0.231111 -1.6074 0.73148 0.132029 1.04772 -4.54051 0.150207 -1.43361 0.0152492 -0.774766 -9.9704 -0.0162742 -3.11602 -0.152358 -1.63137 60.0768 4.4386 19.9991 2.32533 11.2239 27.5551 -3.14489 9.30656 -2.50059 5.9345 -9.45809 0.683765 -4.03333 0.306732 -2.21368 -60.5452 1.26639 -19.5035 0.372801 0.0683086 0.445508 -6.03531 -322.602 -0.394731 -103.108 -0.188799 -3.36734 -0.0602774 -31.5591 -1684.03 -89.1583 -562.009 -28.3381 -48.224 -29.2785 -187.554 778.508 -56.9923 261.984 -17.6008 -43.9512 -18.3571 88.9021 -717.632 -2900.58 -0.264356 -0.239346 -1.66775 0.739241 0.295253 0.998288 -4.70005 0.267163 -1.47168 0.0299592 -0.844635 -10.3257 0.232943 -2.98416 -0.148872 -1.75721 62.3322 5.03048 20.6071 2.80611 11.4523 27.8474 -0.0495108 9.67729 0.498778 5.62514 -21.1509 0.536433 -9.21046 0.116886 -5.39589 -62.6726 2.30367 -20.0794 0.722564 0.196712 0.779918 -6.12682 -334.097 4.97948 -101.543 1.66401 -3.29501 1.66996 -27.268 -1747.25 -100.452 -580.439 -31.6514 -57.3876 -32.8881 -191.886 786.767 1.33341 269.886 0.212413 12.5759 -0.18631 95.134 -742.848 -3002.89 -1.16867 2.14308 -2.70167 -14.2602 -13.3922 10.1907 -20.7781 -1.50844 -7.13582 -0.985299 -4.84036 92.4554 0.235221 30.7515 0.0392308 17.6968 100.975 -25.8744 36.9136 -15.9633 23.8239 -537.187 -23.0381 -179.727 -20.2064 -108.95 959.374 4.96094 319.062 2.94945 191.792 -277.064 -13.7247 -94.3658 -4.39 -9.0667 -4.62173 -32.8318 2991.48 5.47897 996.172 1.98304 1.59624 1.89839 331.432 -2830.47 473.09 -1006.27 155.533 290.299 156.127 -376.998 -15177 -477.637 -5075.28 -154.681 -441.96 -159.476 -1702.49 -3283.99 -2361.53 -0.479096 0.434864 -0.935409 -0.956134 2.62313 -2.01101 -8.51798 -1.30593 -3.05938 -0.485267 -1.96625 18.7606 0.506684 6.53157 0.459504 3.85493 34.961 -10.1091 11.9075 -4.74339 6.94033 -36.0179 5.56683 -11.7754 -9.8842 -8.18551 -187.912 3.15467 -59.4511 -0.903843 -32.8 -113.583 -11.7385 -39.8769 -4.2788 -4.44001 -4.17801 -14.6062 607.016 11.0117 208.429 3.92421 10.064 3.65952 73.5119 -980.003 185.299 -332.087 53.7832 85.8669 57.0011 -115.026 -1017.6 101.922 -335.111 48.1025 -190.285 34.5167 -110.143 -1346.28 -2480.78 0.347931 -0.118281 1.75811 0.0731329 -2.46808 -0.226712 6.18595 1.21976 2.06866 0.537911 1.11275 -5.1028 -0.300207 -2.19246 0.0186648 -1.44867 -65.7096 3.84622 -24.1815 -0.634911 -15.5363 2.75494 -14.9047 3.41991 -0.0457113 4.44604 176.804 -7.49795 59.6901 -2.26453 36.6665 82.4863 10.9371 27.5983 4.13331 4.87345 3.85114 9.27703 -165.106 -6.49801 -65.663 -2.41267 0.361217 -2.35946 -28.979 1841.93 -65.0822 657.82 -18.1633 17.0813 -19.2967 248.189 77.8347 -280.508 73.0821 -106.459 -0.546255 -97.7133 55.7603 977.697 2475.02 0.361827 -0.00853265 1.98162 1.14554 1.34873 -2.51155 6.43302 -0.0232077 2.18396 -0.0533364 1.45936 -0.368109 -0.106899 0.480367 -0.389608 0.724783 -74.0634 1.26946 -26.5706 1.34907 -15.6367 43.1527 3.64891 14.4673 0.359524 8.47483 -96.6181 0.0189128 -31.726 -0.295961 -18.6774 85.7808 -0.108696 28.9911 -0.108044 -0.378859 -0.0318261 9.87726 -11.9105 -2.30748 9.0366 -0.745832 -8.40708 -0.729116 11.5109 2076.09 -16.0653 728.646 -7.22669 -19.3313 -6.34288 267.49 1219.18 72.2392 408.26 22.085 11.7015 22.9622 137.169 1016.75 2964.14 -0.500196 0.0195375 -2.8101 -1.81351 -0.265064 2.76042 -8.89312 -0.351863 -2.87182 -0.385803 -1.65826 0.842874 -0.215548 0.288072 -0.50425 0.401784 105.028 -5.30508 37.1212 -4.239 22.0006 -68.3154 -2.24258 -21.6371 -1.2904 -12.3362 18.9882 -1.2362 6.31326 -1.65448 5.28252 -118.585 -3.26287 -38.768 -1.09049 -3.56137 -1.08109 -12.4249 27.272 -4.64581 9.24828 -1.6235 -10.8702 -1.51686 3.03902 -2944.06 88.2794 -1022.85 30.7419 70.8788 30.4591 -369.387 -1930.1 -47.7982 -622.471 -15.8887 -32.1092 -15.124 -193.27 -1405.57 -4071.29 -0.51245 0.024489 -2.89873 -1.90096 -0.107255 2.79729 -9.11098 -0.203202 -2.74727 -0.178543 -1.67343 1.05649 0.0276294 0.888846 0.00602585 0.686051 108.34 -4.2376 38.9473 -3.13675 22.749 -71.6097 0.45584 -22.8789 1.80984 -13.5849 7.68337 1.38575 3.23332 0.907465 2.56774 -121.49 -1.94464 -37.9852 -0.550647 -1.72213 -0.622171 -10.9785 34.1837 0.600613 22.9764 0.2916 0.138552 0.197683 15.3948 -3036.92 67.9883 -1067.36 26.9484 50.0174 24.4232 -392.728 -2023.17 2.75893 -656.225 3.36865 25.908 1.93089 -206.433 -1440 -4155.78 0.560251 -0.0553856 3.7437 4.85501 -1.37184 -4.91596 9.96085 0.939143 3.10947 0.354432 1.83225 -2.3894 0.504554 -0.714731 0.217851 -0.413248 -139.921 13.6881 -46.1251 5.99483 -29.0351 182.89 1.39465 60.3155 0.427633 35.7101 98.2735 1.27532 32.4167 1.09028 19.1491 132.822 8.49978 42.4702 2.78198 3.2983 2.74026 12.9777 -77.3114 10.8731 -24.0191 3.52189 4.67979 3.54746 -6.84828 3922.18 -241.33 1300.46 -68.9191 -100.921 -79.3758 428.408 5167.14 41.1503 1711.46 18.9115 28.948 11.5675 562.289 1574.32 4445.88 -0.0360896 -0.0020797 -0.24611 0.0827894 -0.295451 0.297885 -0.641647 -0.154242 -0.279363 0.150563 -0.212822 -0.0897208 -0.247725 -0.0865255 0.766864 -0.267236 9.19837 -0.835126 2.22587 -0.730479 1.36725 3.11871 -1.51342 1.02908 -0.162727 0.00335399 21.1651 0.0656529 6.31759 1.11252 3.24931 -8.556 -1.38089 -3.43861 -0.548582 1.32895 -0.494164 -1.52868 -2.903 -5.34398 -2.18941 -1.87118 16.541 -1.77345 -1.52874 -257.843 14.6554 -70.4229 3.39387 12.9206 5.02771 -13.3675 88.1121 -28.2517 29.1949 -10.8177 -2.70872 -9.2371 9.78793 -101.413 -305.643 -0.0501477 -0.00333565 -0.340536 0.113684 -0.404516 0.408698 -0.891589 0.0634267 -0.220226 0.115382 -0.0718341 -0.143904 0.34217 0.12149 0.477575 0.206918 12.7275 -0.95589 4.38776 -0.213587 2.90711 4.28251 0.835039 1.1756 0.536359 1.14982 28.9781 -2.1387 9.38048 -1.43403 6.43732 -11.8888 0.550311 -3.28499 0.248585 1.0125 0.219852 -0.631788 -4.65616 7.38018 2.10256 2.62007 10.3004 2.41234 3.12673 -356.77 16.5473 -121.883 5.37187 2.98103 5.52109 -42.0659 120.993 16.0766 35.6161 7.23488 10.5916 5.93473 8.75845 -140.917 -426.221 -0.202902 -0.282242 -1.12185 2.00025 1.62641 -0.795847 -3.60744 0.119797 -1.18712 0.111066 -0.770555 -12.1763 0.17358 -4.34347 0.182733 -2.92731 41.9293 0.710656 14.5376 0.633472 8.50106 75.35 -0.409154 24.3171 0.377635 14.4296 -116.51 1.91555 -36.9791 3.50196 -21.1326 -48.1032 1.01021 -15.9232 0.349706 0.933909 0.315732 -5.22339 -393.975 3.69087 -137.526 1.23414 3.84289 1.15718 -49.8935 -1175.33 -17.6157 -403.074 -8.36708 -15.1666 -7.01907 -141.838 2128.85 -1.57524 695.081 -1.47547 15.7208 -1.75268 221.717 -570.16 -2640.75 0.195504 0.274425 1.03942 -1.97408 -1.08651 0.606403 3.47592 -0.149377 1.06988 -0.172414 0.610236 11.839 -0.169356 3.72961 -0.51588 2.211 -38.8483 -2.60335 -13.4783 -1.57772 -7.51347 -74.3641 2.28764 -24.7204 0.225218 -15.0672 77.8335 -2.53197 24.3984 -3.73847 13.2966 46.3495 -1.27516 14.6852 -0.39254 -1.48122 -0.395397 4.3977 383.063 -3.60123 123.071 -1.17788 -11.0318 -1.14061 38.0823 1088.97 52.6669 373.624 16.1892 32.5677 17.8004 132.046 -2100.99 37.0371 -699.575 13.2699 -4.25336 13.8896 -232.511 549.373 2552.9 0.175798 0.248637 0.889396 -1.84841 -0.185775 0.172008 3.12555 -0.092808 0.88204 -0.0821057 0.466625 10.7265 -0.0747228 3.0612 -0.179569 1.57206 -33.2413 -1.86925 -11.9305 -1.35223 -6.63433 -69.6301 4.76438 -23.2097 2.121 -14.0384 13.3083 -2.05609 1.81303 -2.01624 -0.701718 41.6775 -0.777603 12.4938 -0.230295 -0.683595 -0.236172 3.23715 347.067 -1.56482 104.648 -0.53298 -3.78639 -0.457886 27.5445 931.797 38.3688 327.126 11.9685 27.9087 13.2871 120.019 -1967.24 84.0722 -656.227 27.7047 31.9949 28.4282 -218.868 493.997 2301.96 -0.00865298 -0.0241852 0.0388484 0.0243192 -0.246474 0.0988793 -0.153844 -0.119768 -0.060584 -0.12363 -0.0420913 -1.04338 -0.195364 -0.387466 -0.21159 -0.248246 -1.45196 2.88357 -0.450502 2.47072 -0.216032 0.916113 -2.78915 0.294772 -3.05648 0.140857 17.6565 -0.048649 6.26205 -0.00314926 3.99047 -2.05142 -1.06703 -0.767587 -0.341185 -1.1013 -0.365769 -0.310811 -33.7596 -4.21869 -12.1141 -1.36271 -4.57259 -1.42381 -4.60185 40.7005 -53.7367 12.9691 -17.4944 -46.0565 -17.9287 3.9546 25.8827 -52.4596 8.43434 -17.0806 -57.4646 -17.6192 2.67083 -24.3151 -154.036 0.0232197 0.0391125 0.0435294 -0.417672 0.0715606 0.37738 0.412828 0.0673512 0.144394 0.00923078 0.0869526 1.68736 0.177965 0.591921 -0.120111 0.36522 -1.62692 -0.575921 -0.486788 0.175858 -0.0931193 -15.7339 0.654253 -5.27718 1.90291 -3.34082 -5.12635 -0.323112 -1.33404 -0.30702 -0.64748 5.50484 0.604991 1.89816 0.227883 0.0881728 0.224828 0.675831 54.5962 3.84621 18.8427 1.32811 -2.57719 1.34932 6.72062 45.6046 10.9308 14.1955 2.38017 -3.1572 3.23553 4.11785 -444.525 11.0427 -148.898 4.28018 34.0442 3.44925 -50.1562 65.248 325.431 -0.000679693 -0.00115133 -0.00128907 0.0121424 -0.00145497 -0.0111377 -0.0120844 -0.0678996 -0.0156578 -0.0405648 -0.0121985 -0.0496697 -0.277082 -0.0261828 -0.187709 -0.0225591 0.0481792 0.370605 0.0658647 -0.211164 0.051553 0.457408 -1.02904 0.394923 -1.02693 0.272683 0.104229 5.88192 0.163397 2.99101 0.174945 -0.161139 -0.603785 -0.157181 -0.22707 -0.360785 -0.214405 -0.124871 -1.60711 -5.97706 -0.743593 -2.08242 -4.0494 -2.00131 -0.390807 -1.35053 -6.93068 -1.38184 -1.89566 3.94231 -2.02222 -1.10513 12.923 -19.3448 8.87753 -6.38171 -19.2901 -6.25226 6.02929 -1.90996 -9.54797 0.394173 -0.138451 1.83309 1.53296 1.86771 -2.46769 7.0081 -0.0343422 2.36401 0.116045 1.62718 -5.97296 -0.197597 -1.57158 0.195939 -0.427823 -68.5121 1.57368 -24.0089 2.01242 -13.1254 57.7472 4.05388 18.0726 2.02799 10.7218 -133.796 0.618846 -44.497 1.49933 -26.5298 93.4492 -0.198951 31.4477 -0.112582 1.1354 -0.043322 10.6218 -193.261 -4.28846 -55.4028 -1.39346 4.17806 -1.35509 -12.5594 1920.48 -22.3244 663.377 -6.06985 -32.1683 -7.41172 236.714 1631.52 81.0545 522.083 24.8368 44.7946 27.8247 159.886 1107.64 2788.8 0.66947 -0.29025 3.34489 3.21832 0.27265 -3.23185 11.9027 0.317438 3.91338 0.129675 2.38597 -12.5217 -0.0512119 -4.20202 -0.270513 -2.79442 -125.016 5.74384 -42.5064 3.95461 -23.5529 121.235 2.99768 38.0929 1.23096 22.626 -19.5317 -0.725363 -7.61774 -2.62179 -6.01584 158.716 3.00252 52.5073 0.934457 1.32906 0.968385 17.141 -405.152 -1.15954 -135.719 -0.417164 -5.93671 -0.446072 -45.5576 3504.36 -94.4122 1186.13 -30.8256 -63.9774 -32.2193 407.239 3425.23 66.3268 1098.91 17.9156 37.0352 22.0709 337.994 1881.23 4548.69 0.53011 -0.182826 2.48732 2.16926 1.46123 -2.75686 9.42496 0.408154 3.08785 0.275359 1.85955 -7.88734 0.229549 -2.98885 0.198214 -1.95441 -92.9637 5.60953 -30.8697 4.43093 -16.8146 81.7169 3.967 24.9352 3.0674 14.9428 -104.677 0.789675 -35.432 0.707066 -22.5067 125.677 3.77135 41.4802 1.3137 2.58744 1.2699 13.4835 -255.202 4.91695 -92.8661 1.70152 4.21161 1.649 -36.2214 2605.89 -95.2163 868.219 -28.4504 -75.4232 -31.5114 289.419 2308.73 81.3684 726.754 25.6508 67.1103 27.0203 213.751 1489.62 3762.06 0.000131263 0.000393682 -0.00192774 -0.00370046 0.0327867 -0.0154909 0.00233376 0.0768853 0.00340563 0.0892257 0.000807777 0.016984 0.133832 0.0151723 0.162346 -0.0114908 0.0720495 -2.2775 -0.0485579 -2.01641 -0.109503 -0.139398 2.22521 -0.0436125 2.96056 0.0427126 -2.34873 -0.951605 -1.75101 -1.04817 -1.46345 0.0311194 0.683517 0.0337489 0.219207 0.793218 0.235931 0.0259791 0.549532 2.88692 0.38842 0.931168 3.50204 0.977656 0.262289 -2.01964 42.5534 0.681632 13.6935 37.6761 14.206 1.13462 -3.93837 41.9009 -1.26002 13.6801 55.7467 14.0595 -0.384477 0.368854 2.42805 0.00466817 0.0147563 -0.0763539 -0.138861 1.28266 -0.616297 0.0829967 0.0335247 0.0241916 -0.0287732 0.00674361 0.636604 0.111309 0.200277 -0.231139 0.094883 2.85373 -0.470746 1.00399 0.41998 0.710737 -5.23094 -0.743856 -1.72181 1.99422 -1.13216 -91.8856 -0.0219077 -30.6164 -1.51705 -18.6536 1.10671 0.299282 0.338607 0.114964 -0.254554 0.11171 0.0928461 20.5979 2.4038 6.6119 0.829462 -4.98066 0.828185 2.04852 -79.9939 8.50202 -27.7055 1.60442 -8.07493 2.03481 -9.87835 -147.788 -14.4363 -48.888 -5.02878 36.9639 -5.13869 -16.0632 13.1177 88.9257 0.00292829 0.00893709 -0.0446223 -0.0840303 0.755626 -0.359119 0.0520629 -0.0337222 0.00878556 -0.0290824 -0.00232627 0.385557 -0.175336 0.0947031 -0.174209 0.0328585 1.66776 0.311163 0.616971 -0.0808196 0.484966 -3.16545 1.19446 -1.08392 0.106224 -0.748774 -54.1304 1.62268 -17.9119 0.955033 -10.8735 0.69423 -0.298988 0.155603 -0.111648 -0.257761 -0.103749 0.000186713 12.4751 -3.78042 3.43083 -1.31863 -3.75467 -1.24085 0.655641 -46.7496 -5.98732 -16.7563 -1.75264 1.37792 -1.75539 -6.38142 -89.4327 22.2403 -30.3749 7.58306 1.63913 7.11966 -10.5217 8.2286 54.6933 -0.431454 -0.184386 -2.94875 -0.799211 2.09534 1.92697 -7.67094 0.543179 -2.8588 0.398401 -1.82039 -7.95464 0.435022 -3.24613 0.268628 -1.9286 110.21 6.94964 33.7487 3.31558 17.9636 -30.1065 3.58741 -10.0364 3.47585 -5.30867 -150.103 1.38596 -49.5661 -1.8165 -30.01 -102.288 4.71226 -36.833 1.56058 3.42802 1.61856 -14.1303 -257.38 9.34883 -98.658 3.0705 5.72994 3.1715 -41.3476 -3089.33 -141.267 -976.067 -47.4853 -70.7091 -44.3436 -290.511 -850.593 65.1196 -283.758 22.1083 62.0289 22.7221 -94.7338 -1212.4 -4197.85 -0.320998 -0.172689 -1.97371 -0.157096 -0.241476 1.78266 -5.70711 0.36632 -1.89128 0.171314 -1.17541 -7.45003 0.201421 -2.22353 0.069971 -1.41869 73.7674 6.81569 22.8688 3.28352 12.0185 -5.91785 -0.572947 -2.46393 0.797761 -1.97518 17.2985 1.22501 5.98208 -0.112254 3.09214 -76.1011 3.16986 -25.3086 0.977494 1.43839 1.05029 -8.42932 -241.053 4.31213 -74.7834 1.38357 1.44888 1.39672 -21.3901 -2067.8 -134.996 -658.541 -44.2996 -67.2171 -43.4129 -200.059 -167.196 -11.2731 -65.0272 -4.00514 14.3499 -3.91428 -28.0938 -902.015 -3244.21 0.297367 0.159178 1.82498 0.117018 0.49513 -1.8058 5.28696 -0.331762 1.70469 -0.0727188 1.00126 6.86714 -0.0933281 1.80157 0.22425 1.09605 -68.2089 -6.43468 -20.973 -3.19478 -11.0443 4.4081 1.28836 2.35384 -1.14279 2.1858 -35.4694 -1.41326 -10.2293 -0.471003 -5.99512 70.4987 -2.86902 23.0245 -0.885773 -0.568135 -0.966142 7.35091 222.193 -1.98306 63.583 -0.635544 4.89292 -0.642145 14.1775 1911.99 127.301 605.695 41.3516 65.1174 40.6022 181.447 124.541 24.6251 58.2036 7.21644 -21.021 6.91691 30.5258 835.61 3002.66 -0.0409525 -0.0369925 -0.303115 0.615454 -0.184212 0.0991945 -0.728105 -0.192354 -0.290551 -0.257589 -0.157116 -1.5959 -0.242751 -0.731247 -0.416684 -0.533098 11.329 1.00887 3.72822 1.26162 2.04639 23.1844 3.50293 7.9244 2.85728 4.63536 13.1963 1.27645 3.71664 0.32493 2.36079 -9.70888 -1.72101 -3.66678 -0.542676 -2.30066 -0.603982 -1.51206 -51.6369 -5.24328 -21.5188 -1.70561 -9.00109 -1.80557 -10.0312 -317.566 -20.0247 -105.175 -6.81702 -24.4759 -6.82074 -34.6211 655.022 67.8649 222.199 21.8659 56.466 22.5326 76.6613 -115.078 -464.899 -0.0445545 -0.0403034 -0.330463 0.670892 -0.199083 0.105698 -0.792146 -0.0866344 -0.299505 0.0275023 -0.112176 -1.73874 -0.211389 -0.664408 0.311375 -0.282739 12.3511 0.277554 4.02534 -0.388075 1.95651 25.2727 -1.25016 8.78637 -0.207061 4.89298 14.2616 -0.00205996 4.84268 0.882536 2.97744 -10.5628 -0.782167 -3.84171 -0.296228 0.232753 -0.294395 -1.50289 -56.2585 -4.56741 -20.5912 -1.59032 6.70245 -1.60279 -8.13644 -346.217 -6.46385 -113.931 -1.29079 6.27168 -1.88047 -37.0367 714.025 -21.4905 245.005 -7.86969 -1.01287 -7.27546 86.4232 -125.2 -505.984 -0.0814902 -0.0573504 -0.721889 -0.549585 0.781476 0.758162 -1.44884 -0.315499 -0.449788 -0.153816 -0.2238 -2.47417 -0.91491 -0.810903 -0.398371 -0.424938 26.9807 -0.993156 9.52068 -1.31085 6.45344 -20.703 -7.55904 -7.89914 -6.24191 -4.82942 -55.9822 -8.76641 -18.7581 -5.09309 -10.9103 -19.3194 -2.82665 -6.15525 -1.03883 -1.38883 -0.971656 -1.8407 -80.054 -19.746 -26.3988 -6.82949 -8.61319 -6.66614 -8.58944 -756.304 15.7699 -262.473 5.04246 22.3547 5.4279 -94.1399 -584.918 -144.06 -213.917 -47.7675 -119.933 -46.9356 -84.0478 -228.99 -869.654 0.464321 -0.309318 1.78498 1.93669 2.26836 -2.34126 8.25528 -0.380548 3.16508 -0.195394 2.22401 -13.3444 -0.180615 -3.78577 -0.218114 -1.79199 -66.7139 -1.15113 -21.165 0.140834 -11.6532 72.9556 7.48079 25.1433 4.87243 14.7984 -162.497 0.315464 -53.6355 0.124692 -32.1684 110.08 -3.25767 40.4256 -1.23214 -1.61471 -1.12002 16.0073 -431.77 -3.95444 -129.702 -1.1704 -4.81312 -1.34316 -33.882 1870.08 28.4097 604.597 5.5081 2.66428 8.6831 188.773 2061.2 146.838 703.109 52.239 100.108 51.7506 245.22 1304.76 2786.57 -0.596364 0.394403 -2.31277 -2.5673 -2.10784 2.57921 -10.6029 -0.0145601 -3.63025 -0.239275 -2.30241 17.015 -0.188923 5.6777 -0.251843 3.61659 86.44 -2.80188 28.9265 -3.06861 16.1398 -96.711 -8.06134 -34.1106 -6.41992 -19.9503 150.998 0.337586 50.9542 0.0369795 31.3326 -141.384 -0.290319 -48.0555 0.0972575 -2.28411 -0.0397902 -16.6563 550.537 -4.00063 183.726 -1.39109 -5.29439 -1.32081 61.2816 -2423.03 43.4226 -811.459 18.3402 50.4826 15.3154 -271.923 -2732.35 -159.706 -946.749 -58.3737 -131.969 -55.6626 -339.65 -1675.8 -3588.83 0.788053 -0.591215 3.25624 3.90603 1.05072 -3.06766 14.011 -0.0491071 4.65226 0.152875 2.94758 -25.5058 0.174342 -9.08313 -0.125801 -5.9332 -121.702 3.41191 -40.8477 3.98266 -23.022 147.141 11.8412 50.952 8.10549 29.3916 -75.2699 3.44476 -25.8107 2.59357 -17.9017 186.829 -0.223946 62.2142 -0.372018 1.56652 -0.14002 20.7561 -825.263 3.6489 -287.751 1.24058 -2.9205 1.29329 -104.379 3411.47 -51.1766 1144.75 -23.9295 -64.7647 -18.3313 385.349 4157.15 235.005 1422.62 84.1551 169.478 81.9075 499.041 2214.45 4503.6 0.0503226 0.087056 0.083504 -0.859185 0.095706 0.804172 0.894699 0.144313 0.320003 0.162091 0.187104 3.7557 0.19663 1.37889 0.288693 0.853586 -3.12097 -2.52292 -0.899338 -2.25243 -0.232031 -32.3658 -2.04954 -10.7727 -0.233372 -6.52262 -6.85604 -3.22826 -2.28132 -0.0192613 -0.980088 11.9303 1.29647 4.17659 0.4059 1.45418 0.442557 1.52491 121.519 4.25789 43.2641 1.37037 6.25775 1.43848 16.2536 87.4849 47.4698 26.5872 16.107 42.3402 16.0521 7.1543 -914.423 -41.237 -304.734 -14.2227 -8.09307 -13.7506 -101.486 141.408 713.093 -0.00913302 -0.0250216 0.0352437 0.0855059 -0.492349 0.211969 -0.162378 -0.052377 -0.0567392 0.0274852 -0.0199935 -1.07946 -0.163455 -0.363938 0.245418 -0.139628 -1.31724 0.541091 -0.373725 -0.487153 -0.287154 3.22104 1.04075 1.04586 -1.46285 0.604637 35.2702 0.0474446 12.4232 0.247798 7.8164 -2.16523 -0.468076 -0.746114 -0.181572 0.241929 -0.17338 -0.264197 -34.927 -3.53055 -11.7365 -1.2223 5.28507 -1.21434 -3.9825 36.9239 -9.97547 11.1121 -1.76979 9.20826 -2.38543 2.89214 91.0032 19.8647 29.8329 6.95455 -27.185 6.90775 9.62605 -25.6641 -160.858 0.0126857 0.0221111 0.0242037 -0.217904 -0.0154395 0.210935 0.225543 -0.0666335 0.0659308 -0.0593239 0.0412777 0.9539 -0.281936 0.286814 -0.30047 0.175452 -0.904616 0.398255 -0.354564 0.0538987 -0.25959 -8.20853 -1.38218 -2.59163 -1.25061 -1.52963 1.10603 5.66707 0.239454 4.05637 -0.0484293 3.00749 -0.588925 0.921853 -0.228864 -0.524027 -0.206055 0.25091 30.8643 -6.07736 9.62084 -2.12959 -6.47358 -1.9925 2.76553 25.3576 -7.34887 9.46091 -2.1132 -0.935421 -2.1443 3.89347 -231.913 -26.7015 -74.6392 -10.007 -24.4932 -9.41821 -23.1125 35.6473 180.326 -7 -0.0728875 -0.126811 -0.123262 1.23998 -0.0986532 -1.15469 -1.28106 -0.073445 -0.469906 -0.150303 -0.277916 -5.49637 -0.14635 -2.0596 -0.630249 -1.22194 4.71099 0.724329 1.70869 0.624379 0.752059 44.2893 1.67115 14.5359 0.950459 8.85373 7.23322 -8.99893 3.1683 -7.36103 1.83044 -16.8868 -0.658862 -6.01131 -0.211953 -1.34216 -0.224544 -2.25763 -178.672 -3.18931 -64.516 -1.01645 -13.7325 -1.11464 -24.856 -135.038 -14.1189 -47.7356 -4.68177 -12.1438 -5.22322 -17.834 1186.43 31.8778 391.72 10.8571 19.4189 10.7256 127.973 -197.866 -1026.12 -0.0181298 -0.0318021 -0.0405433 0.312265 0.0872446 -0.308994 -0.318647 0.113966 -0.113098 0.10004 -0.062153 -1.3784 0.270655 -0.487609 0.220319 -0.268298 1.54953 -1.66528 0.632694 -1.63033 0.306706 11.1534 0.148315 3.62731 0.089497 2.34239 -6.39674 -12.1352 -1.9039 -7.40579 -1.22928 -4.20037 0.998187 -1.46197 0.359082 0.873839 0.334343 -0.530038 -44.8078 5.86106 -15.5531 2.05117 4.75607 1.90403 -5.60741 -44.4165 31.7317 -17.0517 10.7718 31.0852 10.843 -7.18477 298.779 3.1607 98.0526 0.911331 2.21399 0.75256 31.5521 -49.2167 -256.104 -0.00695581 -0.0173894 0.0158253 0.139807 -0.615248 0.271209 -0.122254 0.044624 -0.0344478 -0.0026726 -0.00349707 -0.753709 0.123794 -0.264977 -0.1428 -0.124341 -0.604829 -0.850999 -0.454107 -0.256108 -0.599904 4.99358 0.333698 1.66616 1.70679 1.09743 45.1098 -1.13404 15.1276 -0.736889 9.18155 -1.61154 0.39087 -0.482311 0.136381 -0.0255203 0.139428 -0.127129 -24.501 2.68037 -8.46875 0.876739 -3.10484 0.879125 -3.0459 17.3371 16.2979 10.6143 4.8402 4.92135 5.03527 6.68438 133.769 6.18867 44.6528 2.55784 30.757 2.31032 14.9416 -18.8828 -115.624 -0.339881 -0.0428196 -1.94933 -0.884298 -1.13273 2.38493 -5.9737 0.297082 -2.11512 0.0546203 -1.3158 -1.85593 0.255466 -1.00026 0.0768028 -0.723453 74.502 4.45681 24.9843 1.8911 13.9054 -31.5851 -3.15399 -9.85034 -1.83706 -5.53373 83.0513 1.41163 26.8387 1.11827 16.1322 -78.7446 2.5481 -27.3626 0.860248 0.380631 0.837447 -9.84696 -60.3311 5.53036 -28.3903 1.78513 1.63942 1.80069 -14.9803 -2135.56 -89.5518 -715.973 -30.2306 -39.4926 -29.4196 -240.517 -846.108 -57.7764 -270.141 -17.6386 -34.5513 -18.2992 -81.9461 -922.668 -2948.89 -0.494377 -0.0413029 -2.97289 -1.65861 0.502837 2.65176 -8.68909 0.167102 -2.72783 0.0794836 -1.73628 -1.79019 0.0533562 0.0519469 0.435265 0.0311289 113.621 3.57529 38.5065 1.3091 21.4252 -59.2417 -0.839082 -19.7479 0.00583992 -11.2323 -36.8678 1.60248 -11.982 1.14885 -6.55775 -114.539 1.37736 -36.7359 0.550862 0.553958 0.468566 -11.2979 -58.1941 1.15055 -5.34968 0.452151 9.40872 0.304852 7.72859 -3256.89 -75.0081 -1099.62 -24.0481 -30.1323 -23.567 -374.35 -1586.98 -17.7043 -529.406 -4.53155 -3.16592 -5.61273 -176.674 -1342.08 -4219.11 0.446698 0.0541518 2.6047 1.32608 0.213905 -2.5189 7.85109 -0.174504 2.69098 0.15569 1.62587 2.3471 -0.0624776 1.22918 0.517523 0.616284 -99.5496 -4.30325 -32.766 -1.60155 -18.0289 47.3646 0.658468 15.3089 1.04648 8.4217 -15.6834 -1.82402 -5.13007 -0.4893 -3.43745 103.492 -1.4512 35.1811 -0.546718 1.49879 -0.535169 12.2015 76.2977 -1.34643 35.128 -0.502917 11.2471 -0.551887 18.3619 2853.53 88.0912 944.871 29.1886 35.0873 28.5978 309.549 1268.82 13.9336 414.7 2.78286 21.3035 4.45775 132.72 1212.64 3868.55 -0.0231309 -0.0201095 -0.168471 0.302739 -0.10115 0.0743657 -0.406545 0.104914 -0.172481 0.295344 -0.0812249 -0.871605 0.189531 -0.443234 1.12709 -0.219214 6.43884 -0.3689 2.10541 -0.425793 1.18094 10.8131 -3.12039 3.58171 -2.17897 2.08779 7.41631 4.94123 2.03355 4.23898 1.22978 -5.35903 0.917711 -2.11295 0.298825 2.58869 0.323382 -0.921481 -28.3335 4.10462 -12.7583 1.30897 24.4139 1.44848 -6.49171 -184.566 6.67067 -60.8487 2.47309 7.84682 2.68955 -19.7487 289.665 -55.2302 96.2232 -18.1551 -38.317 -18.4916 31.7613 -62.793 -258.247 0.141544 0.0857766 1.24461 1.07777 -1.14932 -1.4258 2.48775 0.546647 0.861956 0.139363 0.487401 3.71781 0.869881 1.25287 0.119383 0.730699 -47.5681 6.63249 -16.4225 2.56556 -11.0723 38.4955 -0.828875 12.7991 -0.518451 7.54129 84.2679 21.2727 28.2025 10.2867 16.322 32.7932 4.82998 11.2292 1.68175 1.26609 1.64253 3.94287 120.856 18.8636 40.5997 6.52604 2.6373 6.32232 13.7493 1363.51 -123.945 466.125 -42.1481 -46.8851 -42.0359 162.775 1031.23 -13.0357 343.418 -5.12762 -7.13393 -4.99047 114.023 384.245 1455.5 0.0114541 0.00995559 0.083173 -0.149494 0.050303 -0.0373006 0.201315 0.0807671 0.0801476 -0.0845686 0.0278421 0.431505 0.163904 0.181153 -0.611626 0.0461554 -3.17881 -0.166794 -1.04943 0.247969 -0.634295 -5.33958 -0.166511 -1.93469 -1.14898 -1.26861 -3.6882 -6.15992 -1.19368 -3.841 -0.970838 2.65371 0.711886 1.00005 0.256141 -0.739833 0.250093 0.408069 14.027 3.55343 5.48668 1.1775 -13.249 1.1637 2.37392 91.1187 3.37443 30.2318 1.10304 -4.59546 1.20473 9.90768 -143.038 -3.21879 -50.4805 -1.96027 -20.8142 -1.2019 -18.6999 31.0941 127.872 0.265737 0.299805 1.72049 -1.43642 -2.1582 0.171682 4.67055 -0.286333 1.6589 -0.298825 1.07017 12.9945 -0.371023 4.64929 -0.548818 2.84905 -65.7557 -4.23922 -22.3024 -3.01435 -12.2039 -51.3054 0.331362 -17.4124 1.14581 -11.3256 158.238 -10.0552 52.0448 -6.52563 31.1342 61.5666 -2.4673 21.4391 -0.790356 -2.54836 -0.798256 7.73602 422.414 -7.99881 147.76 -2.60379 -11.7186 -2.60172 53.8817 1884.85 84.8791 636.72 29.8204 60.5638 29.0152 218.07 -1374.38 3.56272 -464.02 1.62875 17.6307 0.970197 -158.654 721.39 3197.07 -0.258285 -0.295473 -1.62888 1.45555 1.73223 -0.0940883 -4.53958 0.258524 -1.4602 0.243315 -0.901441 -12.8067 0.329537 -3.70536 0.306425 -2.05713 62.2546 3.3813 20.9462 2.24271 11.2619 51.9889 -2.83759 17.9021 -2.38836 10.9863 -127.006 -1.96078 -41.9412 -1.96644 -24.6344 -59.8401 2.22429 -19.5005 0.718063 2.06272 0.713984 -6.18504 -416.309 7.10035 -126.625 2.33643 6.46813 2.27074 -33.9291 -1784.49 -68.2786 -599.592 -24.9421 -45.6604 -23.6815 -202.991 1392.69 -48.2896 474.806 -15.9772 -39.7834 -15.804 165.349 -701.161 -3121.05 0.188396 0.218075 1.12066 -1.24159 0.252288 -0.6655 3.31123 -0.174997 1.09763 -0.101301 0.68075 9.452 -0.193287 3.25228 -0.0241208 2.07747 -42.8306 -3.07383 -13.9372 -2.17617 -6.98456 -44.3468 2.35736 -14.5825 2.37077 -8.66017 -18.4976 -3.04162 -7.32988 -1.52945 -4.78718 43.6482 -1.50314 14.51 -0.470189 -0.835145 -0.489516 4.81668 307.258 -4.15841 104.671 -1.35465 -0.395378 -1.41841 36.491 1227.72 61.2599 403.464 21.7585 43.5144 21.0319 130.955 -1187.97 40.0641 -392.724 12.6856 39.8911 13.4118 -128.799 511.436 2285.08 0.0185979 0.0130762 0.166163 0.129194 -0.1755 -0.178234 0.326875 -0.41209 0.148701 0.0721953 0.0841829 0.566762 -0.572718 0.269283 0.547318 0.145799 -6.35063 -2.73436 -1.81534 -0.556846 -1.20133 4.61449 12.6465 1.06239 6.97615 0.45974 12.8676 19.4567 4.46485 14.8787 2.48617 4.30882 -3.61799 1.78694 -1.1671 0.639884 -1.21457 0.82318 18.4239 -12.4098 7.88584 -3.96097 11.8688 -4.25814 3.78802 182.037 52.6262 55.0232 18.2896 10.927 17.9125 14.5645 123.614 226.063 32.7391 73.8184 124.841 74.7118 5.308 50.4875 197.287 0.034391 0.0320411 0.250401 -0.521155 0.140344 -0.0724288 0.604451 -0.137093 0.163595 -0.156058 0.0532284 1.38875 -0.293356 0.279934 -0.326058 0.0518401 -9.57013 0.623614 -3.30427 0.962891 -1.86933 -18.6144 0.235386 -6.08316 0.609502 -3.43513 -10.29 6.30299 -3.75345 3.52539 -2.38591 7.9678 -1.19843 2.32557 -0.4149 -1.36137 -0.37824 0.556053 45.1446 -6.35299 11.09 -2.19798 -7.04746 -1.99992 1.02098 274.322 -11.3539 93.7839 -3.90878 -17.9696 -4.01292 32.8034 -498.648 3.34928 -164.169 0.722117 9.85746 1.07542 -53.3909 93.3605 391.132 0.0338486 0.0315338 0.24637 -0.512781 0.13821 -0.07146 0.594918 0.074676 0.178121 0.0575554 0.078824 1.36677 0.157373 0.416459 0.0459059 0.240044 -9.41608 -0.285914 -3.09256 -0.0538626 -1.68834 -18.3153 -0.162808 -5.97487 -0.491512 -3.41272 -10.1335 -6.38653 -3.64991 -4.30888 -2.26148 7.84214 0.662485 2.43922 0.234023 0.515688 0.227951 0.700159 44.4299 3.41491 13.9691 1.12336 1.01326 1.07239 4.11118 269.907 6.01777 89.2449 1.61538 1.45326 1.79453 29.3181 -490.635 -3.74826 -161.343 -2.63468 -9.78886 -1.96195 -52.3704 91.8881 384.957 -0.361827 0.00853265 -1.98162 -1.14554 -1.34873 2.51155 -6.35942 -0.0691955 -2.2309 -0.204104 -1.40238 0.36983 0.0774651 -0.39072 -0.176665 -0.466746 75.7361 -2.2045 26.0502 -1.79319 14.8895 -40.9158 -3.55096 -12.7548 -0.573466 -7.57007 98.8882 -0.0954743 32.4987 0.556347 19.5118 -83.8291 -0.674769 -28.9467 -0.208326 -1.89944 -0.236418 -10.3172 12.0222 1.67997 -7.12973 0.510509 -3.82362 0.518858 -9.84578 -2170.93 37.6706 -740.293 16.0033 30.857 13.8025 -258.448 -1096.06 -65.294 -349.848 -20.2592 -12.5 -20.9402 -106.252 -982.245 -2958.16 0.500196 -0.0195375 2.8101 1.81351 0.265064 -2.76042 8.79137 0.141491 2.67905 0.206082 1.53587 -0.846815 -0.0382852 -0.990589 -0.140276 -0.977984 -107.4 1.74904 -37.7074 1.71941 -21.8193 64.7742 1.88259 20.9246 -1.07887 12.2678 -19.4344 -6.07349 -6.42639 -3.11364 -5.22645 115.887 1.3356 36.4574 0.387446 1.95727 0.433178 10.7323 -27.5276 -0.832421 -24.5306 -0.339236 -3.0514 -0.249095 -18.571 3078.55 -27.1039 1064.43 -12.6551 -28.0215 -10.777 380.666 1735.19 36.5942 566.926 11.1385 -15.6917 11.7946 181.299 1357.87 4063.5 0.51245 -0.024489 2.89873 1.90096 0.107255 -2.79729 9.00674 0.339291 2.95123 0.344612 1.75845 -1.06143 0.18083 -0.0984713 0.251367 -0.0329781 -110.787 5.13594 -38.4605 3.62828 -22.1402 67.8977 1.61554 21.4255 -0.389319 12.7622 -7.8639 6.17048 -3.07068 4.74239 -2.53214 118.726 3.07611 39.1657 1.04699 3.17824 1.01835 12.8141 -34.5041 3.91545 -5.9734 1.35742 5.4332 1.27692 1.84676 3175.65 -91.6268 1089.67 -33.8261 -64.3467 -31.6407 384.772 1818.86 31.9683 585.189 8.45129 -3.20474 9.66358 180.865 1391.14 4148.07 0.594257 -1.25418 0.578171 5.59825 11.3027 -4.99288 10.4446 0.83751 3.74794 0.925998 2.25793 -54.3597 -0.110343 -17.3915 -0.347704 -10.5703 -22.0973 4.52458 -7.2608 3.99345 -3.9692 199.956 15.1185 69.198 11.7294 44.018 -828.713 0.271804 -272.55 -2.14264 -163.245 137.679 7.46949 48.2792 2.46981 8.31134 2.62849 17.6473 -1767.08 -2.56618 -573.529 -0.975729 -8.26771 -0.821329 -180.68 633.405 -85.1627 209.499 -27.4529 -75.3184 -28.4803 68.6334 5356.47 279.178 1832.31 91.6802 220.511 95.9898 642.322 1613.22 707.259 -0.697063 1.04073 -3.03908 -7.74789 -4.67353 7.1785 -12.2515 -1.32899 -3.89121 -1.21255 -1.96016 45.1084 -0.393861 15.5009 -0.447143 10.3506 116.151 -17.9859 38.6689 -12.4937 24.1564 -276.736 4.33162 -93.2324 2.39103 -58.2605 342.662 15.569 112.471 9.99951 68.2935 -161.498 -11.8075 -52.1925 -4.13082 -10.8596 -3.9611 -16.2838 1466.35 -8.39043 499.093 -2.859 -9.08247 -2.68125 173.31 -3329.41 336.869 -1110.83 119.506 233.519 113.217 -372.362 -7413.28 64.6549 -2490.59 19.7076 27.4248 18.5753 -843.397 -1892.3 -2270.33 0.38209 -0.536202 1.18845 3.84363 0.716822 -2.8087 6.71555 0.85812 2.26726 0.326045 1.53786 -23.2406 -0.222935 -7.91725 -0.602 -4.63558 -45.4217 9.01806 -12.772 3.58756 -8.85444 137.285 8.02454 49.1349 12.6289 30.9268 -52.5571 -8.40876 -16.1358 -6.31537 -10.5601 88.5235 7.61151 29.7893 2.67508 2.97696 2.66433 10.0665 -755.487 -4.90609 -255.644 -1.67592 -13.3594 -1.72428 -87.7607 1301.99 -169.659 389.494 -49.0442 -66.5117 -52.5607 100.547 3677.63 149.611 1287.05 57.7986 233.115 54.6027 470.471 1037.25 1359.16 0.487026 -0.0687638 2.62043 1.85216 0.840156 -2.8396 8.55989 0.0314621 3.06386 0.0283092 2.07012 -2.98043 0.0974329 -0.548031 0.0779111 0.0112971 -100.151 1.221 -31.9096 1.30345 -16.6743 66.1548 -5.06062 23.0786 -3.21078 14.3453 -61.6 -2.24485 -20.5077 -1.57338 -12.5479 112.835 0.366245 39.499 0.100963 0.391167 0.104503 14.41 -96.8854 2.10193 -22.6574 0.704263 1.64829 0.790815 -1.07333 2870.76 -17.4397 930.431 -10.1373 -20.399 -7.11673 292.969 1772.17 -87.3401 609.512 -29.4792 -53.6889 -29.3657 215.555 1322.12 3790.01 0.487131 -0.0687919 2.62107 1.85276 0.83922 -2.8398 8.56174 -0.220297 2.88051 -0.0546816 1.7372 -2.98165 -0.189337 -1.62091 -0.0405357 -1.34967 -100.175 -1.75482 -31.346 -0.172484 -16.4823 66.1761 -2.078 22.2634 -1.85076 13.7041 -61.5313 -2.73556 -20.8723 -1.32472 -13.947 112.86 -1.84618 37.8905 -0.629565 -0.338119 -0.647115 12.7823 -96.925 -4.11281 -45.9126 -1.38712 -0.918643 -1.34089 -24.5832 2871.46 39.4284 919.739 10.7551 7.8066 12.436 281.946 1772.74 -34.073 595.018 -11.7481 -29.3994 -11.78 200.927 1322.4 3790.78 0.48575 -0.0684244 2.61267 1.84492 0.851501 -2.8371 8.53746 -0.00207953 2.99436 0.021354 1.91135 -2.96572 0.0766573 -0.661962 -0.0417671 -0.414127 -99.8541 1.25262 -31.1981 1.63599 -16.2243 65.8964 -2.42094 22.6963 -1.19034 13.8213 -62.4317 3.75404 -20.6111 2.36137 -12.634 112.54 0.071248 38.8553 0.0321524 0.329672 -0.0583875 13.852 -96.4072 1.65174 -25.0732 0.585089 -0.945115 0.396549 -3.48152 2862.26 -18.0615 915.885 -9.24805 -26.7672 -6.90366 279.91 1765.25 -40.2103 601.914 -14.4761 -17.6204 -13.6015 209.499 1318.65 3780.61 -0.000450205 -0.00126696 0.00578123 0.0120147 -0.100617 0.0466088 -0.00791272 -0.0434049 -0.00712644 -0.0994716 -0.0111569 -0.0549139 -0.10921 -0.0366344 -0.456226 -0.0609497 -0.220954 0.686763 0.0636261 0.808899 0.137379 0.429138 -1.87471 0.142093 -1.29815 0.13106 7.37723 -3.71199 3.02713 -2.90338 2.23046 -0.104305 -0.381522 -0.07425 -0.12161 -0.874281 -0.131804 -0.0505911 -1.7851 -2.36693 -0.992556 -0.752146 -9.88784 -0.820608 -0.597057 6.33352 -13.1108 -0.508444 -4.68108 -15.4478 -4.47876 -1.94715 11.4958 -33.4604 3.81783 -10.8786 -23.1598 -11.3595 1.26447 -1.22216 -7.9571 -0.00676085 -0.0209955 0.10739 0.199718 -1.82084 0.873837 -0.118828 0.0513279 -0.0269696 0.0717215 -0.00146328 -0.910008 0.155357 -0.212539 0.263354 -0.0521108 -4.10437 -1.40381 -1.27967 -1.31477 -0.836504 7.13345 0.155355 2.35527 0.107288 1.44074 133.504 -3.37549 44.4826 -1.41887 27.5021 -1.56637 0.449819 -0.411559 0.157864 0.628306 0.144052 -0.0634304 -29.5818 3.36388 -7.8977 1.1694 5.69501 1.06838 -1.30071 117.649 27.0678 37.5949 9.18192 25.3095 9.04302 11.5516 191.093 3.1019 63.3431 0.880863 2.30982 1.10774 20.7961 -18.3535 -126.085 -0.00369213 -0.0105951 0.0496323 0.100513 -0.858623 0.400918 -0.0648924 -0.0285715 -0.0229452 0.00419088 -0.0091374 -0.459225 -0.0854237 -0.17418 0.118014 -0.0963175 -1.89691 0.688349 -0.714492 0.178748 -0.536254 3.59009 -0.0912981 1.25935 -1.83224 0.770776 62.9539 4.00649 20.8172 3.06367 12.6674 -0.855403 -0.251764 -0.296964 -0.0877544 0.0357497 -0.0872846 -0.107709 -14.9281 -1.85274 -5.43584 -0.605022 2.55136 -0.595402 -2.13057 54.3738 -13.0425 19.727 -3.86047 -3.3304 -4.12239 7.66468 96.1722 -1.46569 33.2006 -1.16243 -32.5235 -0.897202 11.8525 -10.023 -65.9417 -0.434144 0.0859458 -2.23068 -1.62996 -1.43627 2.71545 -7.63044 0.105783 -2.73097 0.102145 -1.83021 3.72515 0.145911 0.837763 0.304256 0.262418 85.2549 1.70099 27.4837 1.3121 14.3981 -58.2185 -4.18911 -20.3663 -2.69477 -12.7213 105.307 -0.308685 34.814 -0.274256 21.1485 -100.584 0.849602 -35.2083 0.328191 0.770714 0.281725 -12.8497 121.094 3.17408 31.6301 1.04505 6.64388 1.0358 4.65784 -2443.78 -37.5219 -798.162 -13.1248 -28.9125 -12.2406 -255.495 -1559.57 -77.4849 -537.398 -25.1188 -51.3392 -25.6274 -190.625 -1178.56 -3295.98 -0.562085 0.129993 -2.98561 -2.36991 -0.431485 3.00032 -9.87911 -0.15801 -3.36426 -0.00992162 -2.1353 5.63428 -0.135168 2.4636 -0.00329147 1.70234 114.108 -1.24175 35.9119 0.180917 18.7945 -84.6477 -2.19374 -28.4366 -2.35959 -17.3451 31.6363 -5.63354 10.986 -2.58471 8.14633 -130.225 -1.49217 -44.0768 -0.434426 -0.251522 -0.522136 -15.1116 183.155 -2.91117 73.77 -0.934294 0.00458542 -1.01806 33.2671 -3270.83 17.0151 -1051.6 4.98065 -8.59506 5.82432 -325.018 -2267.56 -43.0631 -760.369 -14.4373 -46.8121 -13.5977 -256.215 -1525.88 -4204.63 -0.503574 0.102343 -2.61464 -1.98172 -0.997603 2.8454 -8.85074 0.0565472 -3.13843 -0.00259051 -2.01417 4.43587 0.0987566 1.08583 -0.152209 0.711123 99.9294 2.07695 31.4143 1.94445 16.3262 -70.7825 -2.12391 -24.1755 -1.28076 -14.7123 73.1439 3.70232 24.4153 2.24795 15.0807 -116.669 0.404125 -40.5816 0.208475 -0.169991 0.180365 -14.6619 144.198 2.15447 39.5769 0.739657 -3.23883 0.798443 7.35236 -2864.42 -45.5698 -920.258 -14.9034 -41.6572 -14.3154 -283.71 -1896.14 -41.1796 -642.907 -14.915 -26.7801 -13.7233 -221.328 -1367.04 -3814.21 -0.00678428 -0.0187386 0.0262478 0.0628654 -0.359619 0.153587 -0.11924 0.0657769 -0.044628 0.128743 -0.022547 -0.812188 0.154735 -0.287254 0.545402 -0.143469 -1.00317 -0.815805 -0.332996 -0.941614 -0.301307 2.2454 2.23645 0.738578 1.46003 0.435863 26.3672 -0.242717 8.45713 -0.107396 4.77176 -1.5718 0.576791 -0.567345 0.182849 1.1294 0.196437 -0.216932 -26.402 3.35072 -9.16306 1.06187 11.8087 1.1535 -3.29299 28.7554 15.6487 9.57526 5.64541 18.039 5.36326 3.21466 60.1504 40.0435 19.8887 13.1423 26.1984 13.5762 6.5353 -18.4172 -118.725 -0.0502748 -0.0857436 -0.0917353 0.88637 -0.110663 -0.810059 -0.883622 0.105605 -0.28558 0.137045 -0.164884 -3.71638 0.251616 -1.13945 0.502468 -0.651632 3.50605 -1.63462 1.38206 -1.42373 0.615485 31.6591 -0.030058 10.7082 -0.0706647 6.46189 8.11379 -13.1873 2.92849 -8.4577 2.13371 -11.6478 0.918783 -3.80765 0.320825 1.18964 0.30016 -1.21684 -120.809 5.44095 -38.1364 1.88459 10.8391 1.74641 -11.2491 -100.499 31.0307 -37.6359 10.5653 27.0491 10.0626 -15.2124 848.091 0.916416 285.683 -0.302171 0.48563 0.105852 97.1755 -136.48 -702.003 0.0149286 0.02584 0.0295761 -0.25911 -0.0190556 0.248706 0.262384 -0.0648263 0.0899886 0.0293486 0.0470118 1.11998 -0.148932 0.385328 0.324246 0.211024 -1.13037 0.774141 -0.274518 0.00463073 -0.0279223 -9.25482 0.0728379 -3.24329 -1.17572 -2.01332 1.39715 13.8697 0.327633 7.12643 0.250542 3.45871 -0.566937 1.17624 -0.192538 0.262277 -0.19382 0.406729 36.4075 -3.22397 12.4018 -1.04768 7.04197 -1.05463 4.31346 32.4015 -14.727 8.86504 -4.43535 -0.0375952 -4.76954 1.74342 -247.92 0.875984 -85.5307 1.04474 -21.5078 0.186783 -30.4683 40.5265 209.723 0.223466 0.291541 1.33504 -1.85608 -1.98173 0.650624 3.9276 -0.133533 1.30442 -0.219625 0.778505 12.6363 -0.194357 4.43079 -0.761542 2.66128 -51.0241 -1.48163 -18.0473 -1.01058 -10.3305 -66.2948 0.863812 -21.3314 -0.599065 -12.9807 145.3 0.567692 47.2836 -1.86561 27.5943 51.7731 -1.13229 17.2326 -0.377845 -1.86471 -0.366408 5.73698 410.77 -4.17136 141.729 -1.40527 -16.3335 -1.37047 50.5033 1462.58 31.3157 508.24 11.1328 21.6093 11.0451 183.59 -1775.92 12.3836 -578.727 2.78955 -14.3582 4.34545 -184.043 606.638 2820.48 -0.206026 -0.273995 -1.1521 1.8124 0.929236 -0.307393 -3.62108 0.0946076 -1.0424 0.0531487 -0.553507 -11.8758 0.126529 -3.3385 -0.00572493 -1.64915 44.0325 0.978965 15.79 0.69454 8.92051 64.7347 -3.06456 20.5848 -1.03174 12.5702 -68.1312 -5.55136 -22.1246 -2.12833 -12.1815 -47.7327 0.793434 -14.4797 0.269611 0.406833 0.256313 -3.8884 -386.048 2.70387 -115.307 0.936483 -0.284082 0.896463 -29.418 -1262.17 -21.2986 -442.718 -8.65966 -15.255 -7.68012 -162.127 1734.13 -51.7581 560.74 -15.8623 -14.8522 -17.2884 175.294 -559.295 -2617.79 -0.191265 -0.255353 -1.04384 1.73266 0.365212 -0.0442275 -3.36165 0.149384 -1.07858 0.100783 -0.621589 -11.0678 0.199154 -3.7445 0.169572 -2.2803 39.8948 1.86926 13.5008 1.33534 7.21065 61.8866 -3.25547 20.5321 -1.2346 12.3231 -26.7772 -4.19029 -7.65947 -0.699097 -3.66406 -44.3129 1.27753 -14.4166 0.40661 0.829757 0.415474 -4.58397 -359.782 4.28037 -121.183 1.40547 3.52575 1.45375 -41.3327 -1143.56 -38.0683 -385.726 -13.3383 -27.3142 -13.0091 -131.989 1657.83 -55.2982 551.302 -17.9016 -18.6323 -18.2827 183.019 -519.224 -2433.55 0.00115024 0.00204323 0.00170786 -0.0186732 0.00022303 0.0185704 0.0202165 -0.0854501 0.0247894 -0.12586 0.0211019 0.0885598 -0.171111 0.0630193 -0.445415 0.0726548 -0.0652731 0.798804 -0.156432 1.16796 -0.147781 -0.666962 1.65677 -0.521976 0.892472 -0.366065 -0.0163525 -12.1902 -0.288946 -3.88476 -0.425611 0.266491 -0.750717 0.247544 -0.240273 -1.10571 -0.259264 0.184683 2.87883 -3.70794 1.68606 -1.18091 -9.6516 -1.28355 1.03935 1.87102 -15.261 3.19834 -5.32926 -22.3164 -4.65279 2.79151 -17.8667 29.5574 -11.3116 9.59185 15.9017 9.55597 -7.35495 3.12254 16.334 0.0138761 0.0385227 -0.0589347 -0.103179 0.692758 -0.301204 0.243884 -0.0787848 0.0682558 -0.0991628 0.0268131 1.66969 -0.224211 0.467018 -0.345768 0.204528 2.25244 1.76352 0.67679 1.61808 0.524513 -3.6853 -0.164005 -1.22575 -0.0590966 -0.765244 -50.7927 0.550705 -16.9597 0.177613 -10.2417 3.21485 -0.689797 0.958081 -0.239787 -0.867378 -0.222294 0.243208 54.2769 -4.85361 16.1605 -1.68085 -7.4708 -1.55226 4.07434 -64.5648 -33.8326 -20.1448 -11.6863 -31.0223 -11.3498 -5.84886 -98.7227 -3.0981 -32.8846 -0.929862 -1.25883 -1.14357 -10.9091 37.6691 243.487 0.0353275 0.0628974 0.0457647 -0.561673 0.0509682 0.556836 0.620911 -0.0577196 0.198192 -0.0454492 0.109588 2.72616 -0.137014 0.88786 -0.0836673 0.514374 -1.74909 0.85446 -0.427775 0.444494 -0.0187901 -20.0616 0.0721892 -6.72666 -0.999519 -4.13184 -3.73697 14.1882 -0.761461 8.7795 -0.216711 8.18478 -0.500724 2.65378 -0.175693 -0.389076 -0.177478 0.836625 88.6199 -2.96052 29.1022 -0.972732 -1.77646 -0.959571 9.41758 50.1367 -16.2255 13.7747 -4.75683 -8.41536 -4.8917 2.62933 -537.416 0.368345 -179.979 0.4706 -18.9577 0.00355256 -60.6206 95.9029 502.147 -0.724401 0.692904 -2.35758 -3.17202 -2.39129 2.35382 -12.732 -0.646521 -4.44076 -0.683139 -2.81152 30.0325 0.369044 9.55541 0.206093 5.78198 90.1049 -6.25815 29.6524 -4.77578 15.991 -113.297 -7.0666 -40.0195 -7.30459 -25.4059 175.328 1.04593 57.4774 0.596659 34.9226 -167.831 -5.81508 -57.7278 -2.08393 -6.21516 -2.06945 -20.378 976.274 8.09435 315.713 2.68124 4.87099 2.66905 98.6815 -2582.81 114.289 -855.133 35.4953 87.2063 35.9053 -281.055 -3035.03 -131.402 -1052.69 -44.3687 -136.706 -46.541 -378.56 -1966.52 -3660.27 0.70338 -0.670621 2.28103 3.05829 2.44808 -2.33289 12.3625 0.574963 4.09757 0.624485 2.49983 -29.0667 -0.435851 -10.2319 -0.298846 -6.54114 -87.1791 4.61064 -27.9007 4.11742 -14.7857 109.235 5.22925 38.1987 6.15407 24.4033 -179.493 -5.92427 -59.3991 -3.76439 -36.6188 162.961 5.18236 54.169 1.79917 5.69356 1.83136 17.8987 -944.878 -9.53904 -326.879 -3.30918 -6.86807 -3.20293 -117.043 2498.94 -82.9778 812.291 -25.4114 -74.757 -25.2364 257.416 2926.21 98.4023 1008.06 34.6024 115.934 35.8686 358.311 1909.45 3561.33 -0.717675 0.685681 -2.33289 -3.13519 -2.41041 2.347 -12.6138 -0.688465 -4.24564 -0.50893 -2.77033 29.7194 0.344837 9.68667 0.672508 5.62707 89.1613 -6.14883 30.0692 -4.22669 16.1489 -111.981 -5.30066 -39.2222 -5.7823 -25.0245 176.73 6.40299 58.6901 3.87072 36.0449 -166.273 -6.18244 -55.8394 -2.19818 -4.68226 -2.14775 -18.8732 966.097 7.56874 317.425 2.51698 14.9747 2.55738 102.537 -2555.76 112.255 -860.078 36.3109 76.7558 36.3278 -292.604 -2999.79 -99.8038 -1034.53 -35.5927 -109.447 -36.5289 -368.185 -1948.26 -3628.93 -0.0282679 -0.0167695 -0.212959 0.248595 -0.184129 0.174721 -0.496832 0.108698 -0.125007 0.244679 -0.0701095 -0.72684 0.19352 -0.22714 0.7752 -0.238414 8.13911 -0.33495 3.05242 -0.676601 1.83381 8.87922 -2.88382 2.35035 -1.74526 1.12754 13.5003 4.32453 4.40167 2.2374 2.62511 -6.54918 0.950019 -1.82837 0.316794 2.14196 0.34657 -0.382469 -23.6275 4.19154 -7.55156 1.35069 16.7899 1.47234 -2.31759 -233.303 5.92184 -84.3895 2.1476 12.5631 1.82256 -32.4827 237.859 -51.094 68.4633 -16.8626 -30.6782 -17.7018 15.5926 -76.7382 -289.471 0.0623698 0.0384194 0.468216 -0.545642 0.382016 -0.360448 1.0962 -0.127121 0.334838 -0.207292 0.0914346 1.66521 -0.285679 0.370193 -0.679432 -0.0673121 -17.8949 0.751678 -5.81945 0.917076 -3.35811 -19.489 0.171059 -6.46749 -0.0596672 -3.77055 -28.0093 6.62507 -9.74035 4.00598 -6.40986 14.45 -1.10563 4.5528 -0.402919 -1.80343 -0.359226 1.34062 54.1314 -6.18573 14.046 -2.17818 -14.7019 -1.95903 1.95706 512.946 -13.3113 168.501 -4.55914 -16.7192 -4.13759 54.6482 -522.077 2.16034 -173.642 1.25997 -2.1414 1.29481 -57.5932 169.314 643.435 -0.315124 -0.127721 -2.55928 -2.48934 1.99607 3.02813 -5.53856 -0.354584 -1.85532 -0.351852 -1.04844 -5.53579 -0.464177 -1.82874 -0.680836 -1.06632 97.8136 -4.38929 30.5209 -3.67184 20.0013 -88.9135 0.0997924 -30.137 -3.09729 -17.92 -146.351 -16.1853 -49.2774 -11.8073 -29.2401 -73.0087 -3.17413 -24.4403 -1.11221 -3.18418 -1.0898 -8.19784 -179.953 -10.0772 -59.6555 -3.33225 -14.8293 -3.22807 -19.6308 -2803.77 78.122 -896.412 24.0237 65.7632 23.6397 -273.768 -2381.84 -2.29913 -803.461 2.55092 -60.2221 0.0491056 -274.42 -855.46 -3028.72 0.40154 0.155606 2.56988 0.697185 -0.674514 -2.09051 7.05741 0.198747 2.38829 -0.070706 1.54085 6.74443 0.192007 2.57886 -0.29345 1.85996 -98.219 4.32424 -33.2759 2.09342 -18.26 24.9018 -3.62435 7.56913 -1.71219 4.4444 49.4551 5.82851 16.8363 3.01175 10.6011 93.03 1.82058 31.3551 0.643712 -0.503963 0.582161 10.6828 219.243 4.18278 80.2836 1.44754 -6.26863 1.38093 31.5831 2815.39 -76.8551 950.356 -25.3697 -35.582 -25.9439 323.695 667.075 -63.5836 209.464 -20.7474 -29.203 -21.5486 61.1245 1090.05 3835.39 0.350115 0.142778 2.18696 0.477763 0.166817 -2.09088 6.15356 -0.00393652 1.82578 0.084981 1.08342 6.18842 -0.0611834 1.34035 0.439861 0.543324 -83.5838 1.61963 -28.735 0.707244 -15.7816 17.0646 -0.117676 5.82977 0.0599651 3.09084 -12.2309 4.65408 -3.96807 3.02055 -2.96502 81.1155 0.0299317 25.0841 0.00774366 0.849167 -0.0343745 7.08094 201.168 -1.30603 51.4319 -0.47043 9.61582 -0.509764 6.59358 2395.88 -26.0323 816.724 -7.74217 -9.75172 -8.94751 283.289 457.13 -1.31825 155.02 -0.306679 2.01289 -0.357926 53.4526 950.449 3367.96 -0.372656 -0.150304 -2.3449 -0.557671 0.158404 2.08228 -6.54974 -0.0576625 -2.17254 0.0577858 -1.31038 -6.51462 -0.0310605 -2.43469 0.239891 -1.39358 89.6203 -2.45088 29.6413 -1.02125 16.051 -19.9187 0.287167 -6.02651 0.869666 -2.97989 -11.6141 -4.76376 -4.55844 -2.46474 -2.92108 -86.3379 -0.575413 -28.7134 -0.212567 0.398867 -0.116776 -9.55067 -211.772 -0.694084 -76.328 -0.291038 5.11102 -0.0659902 -29.4232 -2568.91 41.562 -853.37 14.5725 15.4805 14.5815 -281.609 -533.587 4.21415 -167.049 0.300288 14.4317 1.51203 -48.4757 -1011.64 -3579.21 -8 0.193582 0.278439 1.04852 -2.08572 -1.94969 1.08145 3.31847 -0.0516178 0.895812 -0.00711169 0.47202 11.9827 -0.177516 3.33029 -0.0409443 1.75565 -42.5688 -0.822275 -14.24 -1.49332 -8.3037 -78.6205 1.94966 -26.4074 1.02035 -15.9419 141.956 -3.68437 47.5855 -4.84965 27.2208 42.6652 -0.421552 12.4535 -0.143405 -0.027951 -0.160789 2.95691 386.758 -3.74095 114.724 -1.47428 -0.780578 -1.41989 28.6648 1296.19 18.5487 434.502 6.69047 32.8277 6.74411 147.278 -2222.68 26.9151 -745.489 11.5349 11.0482 8.35666 -251.412 487.593 2416.8 0.174849 0.257693 0.835472 -2.00033 -0.426241 0.509604 2.99736 -0.0304857 1.01945 -0.0807321 0.629027 11.0899 -0.0969513 3.98577 -0.241158 2.58018 -33.9194 -0.596194 -12.3696 -0.164196 -7.44629 -75.4017 -3.85185 -24.8186 -2.98416 -14.7729 31.0343 -2.65887 8.90361 -1.72879 3.48783 38.5367 -0.242445 13.0512 -0.0837337 -0.662165 -0.0804946 4.48693 357.941 -2.01327 125.62 -0.724591 -5.09619 -0.671683 46.0543 1032.83 13.5821 366.983 5.72666 5.33636 4.90599 137.793 -2131.68 -82.0254 -705.402 -27.4445 -64.091 -28.8879 -231.465 440.41 2202.53 -0.167898 -0.24794 -0.78785 1.94584 0.121017 -0.340489 -2.87819 0.0654122 -0.902681 0.0163272 -0.507685 -10.6702 0.123504 -3.50767 -0.143481 -1.99359 31.986 1.26672 11.7467 0.853081 7.08029 73.3479 -0.465201 24.3401 -0.0868768 15.1135 -8.8112 2.58936 -0.46037 2.11401 2.13928 -37.0045 0.542558 -11.8788 0.176729 0.111319 0.174573 -3.69588 -344.395 2.58738 -113.824 0.920902 -3.17682 0.822379 -37.4997 -973.954 -27.1092 -347.734 -9.80577 -19.2062 -9.35858 -130.44 2073.62 0.403712 689.91 -1.7604 5.99652 0.412091 229.055 -422.9 -2116.52 -0.0768747 -0.130603 -0.151061 1.37299 -0.130838 -1.22736 -1.31783 -0.064933 -0.40623 0.0160455 -0.226619 -5.62055 -0.394176 -1.67779 0.0166858 -0.926134 6.13296 0.720576 1.7374 -0.180207 0.764725 51.7542 -2.36532 17.6999 -2.11769 10.638 9.52625 2.76121 1.76911 0.950552 0.704362 -16.9431 -0.564848 -5.37824 -0.195731 0.124423 -0.172501 -1.61461 -181.411 -8.51867 -56.3019 -2.97568 0.311923 -2.82871 -15.9801 -186.745 -14.8949 -56.2218 -5.33534 3.29592 -6.67578 -14.9419 1463.14 -38.1086 496.705 -11.6217 -34.5263 -12.3955 171.599 -193.632 -1023.09 0.0206245 0.0362663 0.04619 -0.345293 -0.129413 0.349102 0.353556 -0.0480681 0.196569 -0.0817156 0.132521 1.56073 0.112113 0.736922 -0.0163867 0.48466 -1.87527 1.39017 -0.984488 2.4788 -0.646721 -13.0157 3.6438 -4.42163 2.75547 -2.4434 9.42244 4.79324 1.59512 4.78315 0.902272 4.54563 -0.40978 2.1936 -0.116964 -0.696889 -0.135172 1.19036 50.3747 2.42266 21.4659 0.91031 -0.33952 0.885524 10.2947 57.1009 -28.138 26.3916 -9.96828 -50.2077 -9.61799 13.6624 -367.966 67.0484 -124.356 18.7686 50.5785 21.4187 -42.6322 51.949 278.36 0.00197506 0.00487042 -0.00176911 -0.0642937 0.260956 -0.115452 0.0338576 0.0582069 0.0166693 0.0722717 0.0222355 0.2096 0.197656 0.0866772 0.294484 0.118281 0.0718245 -0.811085 -0.0809588 -0.587717 -0.160336 -2.42353 0.772471 -0.808854 1.2094 -0.567476 -19 0.104708 -6.32789 -0.0158571 -4.23389 0.435303 0.499119 0.191597 0.168721 0.619796 0.171987 0.0978939 6.76513 4.25446 2.61837 1.43665 6.33834 1.45139 1.13295 -2.18701 16.4615 1.39804 5.28554 11.9262 5.34902 1.77679 -68.5155 14.256 -22.8827 4.14156 22.5416 4.70547 -7.65805 4.97479 31.0749 -0.465062 -0.0316135 -2.73012 -1.50867 -0.0864557 2.6564 -7.97234 -0.133702 -2.60899 -0.00354455 -1.62566 -1.36049 -0.115098 0.185454 0.126628 0.456172 110.84 0.760758 34.103 1.93684 18.2989 -56.8687 6.88119 -19.6686 2.56692 -11.5813 6.29479 1.72099 2.71454 2.24647 2.56566 -102.499 -1.19615 -33.8345 -0.441799 -0.109673 -0.351986 -11.0567 -43.9119 -2.48559 -0.898971 -0.765111 2.71333 -0.58478 9.01113 -3375.02 -20.2781 -1070.96 -6.49466 -45.8631 -4.92549 -322.901 -1607.73 122.581 -549.928 40.3099 42.4607 43.2359 -192.803 -1171.4 -3791.21 0.437299 0.0347994 2.53863 1.35004 0.431269 -2.60788 7.49641 0.255365 2.80343 0.0828696 1.87092 1.4976 0.271596 1.12328 0.161351 0.925534 -103.066 1.71546 -31.7624 -0.564005 -16.9782 50.8891 -7.3007 17.5334 -2.55523 10.8831 -31.4004 0.743673 -10.3126 -0.147899 -5.87433 96.3805 2.23596 34.8162 0.802055 0.784855 0.799599 13.4122 48.3372 5.85394 29.5525 2.16643 3.48443 2.19281 18.7711 3138.3 -30.3272 996.89 -11.0995 17.536 -12.2872 300.87 1438.68 -131.235 490.84 -41.4696 -42.8627 -44.3849 171.175 1101.47 3580.92 -0.413399 -0.0347292 -2.3855 -1.23457 -0.678532 2.57711 -7.08669 -0.0982394 -2.65735 -0.0776933 -1.7256 -1.49458 -0.15527 -0.875053 -0.245216 -0.694568 96.8493 0.609348 29.23 1.43647 15.6596 -46.5365 2.28616 -16.589 -0.298532 -10.4464 49.4035 -0.336036 15.4612 -0.269453 9.60141 -91.1127 -0.886618 -32.9745 -0.339564 -0.736412 -0.300648 -12.826 -48.2397 -3.35087 -24.2004 -1.27676 -5.28899 -1.25914 -13.7794 -2949 -16.5942 -924.244 -4.48921 -34.8796 -3.4301 -269.92 -1315.63 37.269 -459.323 14.5017 -10.47 13.8217 -166.998 -1041.27 -3390.99 0.0770569 0.0667237 0.58206 -1.05657 0.36674 -0.216108 1.32095 0.0786686 0.375188 -0.0158613 0.114736 2.87147 0.476289 0.632193 -0.0397995 -0.00278176 -23.6311 -0.81626 -7.50779 0.476977 -4.46718 -39.8269 2.47353 -13.2355 0.778076 -7.62155 -26.7021 -1.54786 -9.64195 -0.144754 -6.61905 16.9833 0.682599 5.11666 0.238444 -0.122813 0.195101 1.34033 92.6808 10.2675 23.9231 3.57595 -0.832319 3.35175 3.29319 719.553 17.6005 233.141 6.36735 -8.2868 6.86757 73.6773 -1125.95 41.6394 -374.972 12.3187 10.5195 13.5753 -124.584 194.091 822.566 0.170609 0.113369 1.48194 1.1077 -1.61223 -1.51724 2.92467 -0.236007 0.796623 0.101077 0.451791 4.87888 0.226266 1.34103 0.598721 0.789007 -60.1655 -5.37476 -21.5976 0.223918 -13.6455 41.7544 14.2407 13.5293 11.1045 7.43155 117.385 -7.45786 36.8026 1.63085 21.8251 37.6022 -2.00447 11.0366 -0.57087 0.895448 -0.684788 2.68438 157.473 4.90077 46.39 1.79414 12.9239 1.50023 11.395 1832 111.73 643.978 41.3538 -0.992128 37.1951 237.328 1180.44 273.62 386.585 93.9095 213.637 90.7232 124.076 429.731 1712.58 -0.0283433 -0.022922 -0.214789 0.389403 -0.162422 0.109617 -0.485875 0.101277 -0.1592 0.129686 -0.116882 -0.986452 0.24961 -0.306171 0.430588 -0.32174 8.72024 -0.0502312 3.03295 -0.449932 1.83996 14.6784 -0.598618 4.76292 -0.502062 2.31001 11.8258 1.94338 4.03426 0.0251315 2.35819 -6.24684 0.865016 -2.06371 0.283348 1.10674 0.281389 -0.678013 -31.8391 5.36453 -10.1333 1.78824 9.25695 1.7406 -3.08851 -265.526 0.639285 -91.3605 -0.122913 8.61842 0.0690392 -32.1056 414.973 -9.44694 136.029 -1.42886 -7.93482 -2.82317 43.8054 -71.391 -297.435 0.728858 -0.535732 2.94395 3.44401 1.49039 -2.91498 12.4945 0.2003 4.22635 0.389413 2.57571 -23.0553 0.295425 -8.4611 0.246964 -5.51069 -119.522 4.48395 -37.8787 5.18794 -21.0502 129.821 15.1364 42.0975 9.26196 26.1499 -108.514 1.4125 -38.4851 0.502895 -25.6799 160.64 1.79543 54.2046 0.494586 3.46203 0.630657 18.4398 -744.144 6.20531 -264.922 2.09637 5.1208 2.10663 -99.7999 3639.37 -85.8087 1177.27 -29.7093 -98.2541 -26.3554 368.182 3670.15 301.514 1202.57 110.275 188.075 104.36 387.073 1835.85 4091.24 -0.583046 0.405232 -2.27496 -2.55052 -2.15792 2.6335 -9.99487 0.0183603 -3.62177 -0.104429 -2.37851 17.4393 -0.11167 5.48502 0.187391 3.12241 92.3613 -0.558272 30.0556 -2.13249 16.3941 -96.1408 -12.4728 -31.6372 -7.44921 -19.7595 157.117 0.184758 53.4801 1.47664 33.3853 -128.503 0.0944925 -45.4257 0.0934745 -0.994499 0.0193564 -16.8657 562.877 -2.28823 180.7 -0.903508 4.1784 -0.773408 55.6669 -2812.34 7.30377 -925.67 1.97725 37.8338 0.661981 -300.825 -2717.99 -247.1 -899.275 -89.2313 -150.404 -84.3927 -295.731 -1468.57 -3346.5 -0.582475 0.404823 -2.27259 -2.54756 -2.15941 2.6326 -9.98508 0.0669719 -3.75317 -0.0922897 -2.38722 17.4217 0.139265 5.52394 0.246486 3.26434 92.2651 -1.49979 28.0262 -2.27365 15.5517 -96.0295 -10.3584 -31.433 -5.65285 -19.8726 157.225 -0.435691 53.4042 1.0788 33.5107 -128.377 0.511217 -46.5378 0.276921 -0.890349 0.161165 -18.1165 562.309 3.11116 181.474 0.90523 5.44984 1.02618 56.1896 -2809.41 26.4203 -884.145 9.861 40.7051 6.96492 -260.333 -2714.85 -207.235 -895.075 -75.6104 -116.536 -72.4615 -291.956 -1467.14 -3343.27 -0.560251 0.0553856 -3.7437 -4.85501 1.37184 4.91596 -9.60411 -0.411784 -3.46922 -0.390488 -2.059 2.38353 -0.979909 0.871102 -0.749692 0.439152 151.991 -3.27847 47.6862 -4.25091 28.7349 -183.008 2.24982 -65.0337 1.67788 -39.6215 -99.8824 -0.981279 -33.767 -0.551151 -19.73 -123.479 -3.58992 -43.5558 -1.25657 -3.4425 -1.27401 -16.1787 76.9319 -21.0696 27.3102 -7.41907 -16.1116 -7.29391 10.2502 -4628.03 59.9214 -1487.29 24.5218 77.3153 19.6837 -461.837 -5173.81 19.5196 -1802.48 5.81159 12.5764 3.91925 -654.173 -1411.16 -4271.67 0.0360896 0.0020797 0.24611 -0.0827894 0.295451 -0.297885 0.618666 0.0953104 0.0955844 0.228102 -0.0685345 0.0895003 -0.083419 -0.11746 0.214475 -0.396797 -9.99185 0.434403 -4.60698 -0.206727 -3.15415 -3.12072 -3.80348 -1.08349 -2.43395 -0.996426 -21.5116 -1.7995 -8.01366 0.298489 -5.84083 7.95412 0.820822 1.70953 0.252344 1.96128 0.280646 -0.0608877 2.88875 -1.79439 -2.20581 -0.673699 4.61575 -0.699735 -2.85472 304.245 -8.38234 127.657 -2.57563 4.78658 -2.46847 59.9346 -88.2257 -72.0757 -30.2562 -20.6805 -46.1983 -23.9148 -10.5781 90.9024 293.023 0.0501477 0.00333565 0.340536 -0.113684 0.404516 -0.408698 0.859657 0.146632 0.378571 0.188642 0.15092 0.143551 0.311393 0.22907 0.522938 -0.0884346 -13.8255 0.373791 -3.96678 0.530241 -2.43495 -4.28527 -1.40869 -1.95171 -1.36136 -1.28396 -29.4525 1.68407 -9.86204 1.88876 -6.16213 11.0525 1.26223 4.48187 0.441801 1.62545 0.464604 2.04918 4.6333 6.70139 5.44495 2.34328 11.2536 2.43795 4.50608 420.976 -6.98471 127.759 -2.37659 -9.94715 -2.47772 34.361 -121.149 -27.0859 -50.2901 -7.42261 -26.1039 -8.15637 -23.4957 126.312 408.574 -0.487026 0.0687638 -2.62043 -1.85216 -0.840156 2.8396 -8.34885 -0.334752 -2.5375 -0.199857 -1.55804 2.95926 0.0997421 1.61729 0.0653337 1.05806 106.387 -6.20116 36.3318 -3.58766 21.15 -69.8165 1.55434 -23.6763 0.655382 -14.711 61.1712 0.493283 20.3471 0.583728 12.8964 -107.34 -2.92177 -33.7635 -0.973367 -1.79606 -0.982783 -9.81634 95.5145 2.16567 45.4355 0.932792 1.43063 0.858472 24.4535 -3239.42 121.24 -1100.99 40.5298 66.5449 40.3773 -379.863 -1973.78 20.5652 -666.269 15.288 5.08582 9.10894 -227.761 -1226.72 -3648.18 -0.487131 0.0687919 -2.62107 -1.85276 -0.83922 2.8398 -8.35065 -0.368854 -2.89333 -0.351717 -1.74374 2.96048 -0.239498 0.381515 -0.382247 0.314524 106.413 -5.35605 36.3054 -3.87913 21.5211 -69.839 -4.95925 -23.4439 -4.1494 -13.8003 61.1031 1.02819 19.37 0.0486914 12.5128 -107.363 -3.21407 -36.816 -1.12706 -3.09771 -1.14295 -12.9142 95.5536 -5.13397 18.849 -1.92669 -8.20022 -1.86329 -2.32684 -3240.21 104.084 -1100.55 34.622 72.4601 35.5184 -379.567 -1974.42 -102.201 -661.96 -27.0738 -85.4738 -33.1329 -223.469 -1226.98 -3648.92 -0.48575 0.0684244 -2.61267 -1.84492 -0.851501 2.8371 -8.32697 -0.332274 -2.63403 -0.222529 -1.65979 2.94466 -0.0375557 1.04736 0.172864 0.597559 106.072 -6.18151 37.5187 -3.98703 22.0264 -69.5438 -2.1533 -23.8003 -1.3176 -14.4024 61.9972 -1.1366 21.231 -0.705267 13.4989 -107.059 -2.90039 -34.5594 -0.977306 -1.99017 -0.990182 -10.8041 95.0431 -0.788754 33.1196 -0.313405 3.7443 -0.304229 11.7313 -3229.83 120.855 -1124.01 41.2907 74.6705 41.026 -404.789 -1966.07 -49.2798 -667.747 -11.415 -32.0713 -15.906 -231.169 -1223.51 -3639.12 0.364455 0.740806 3.942 3.70335 -1.90341 -5.08487 6.24767 0.917549 2.07072 0.210086 1.21665 31.8808 0.725101 11.0466 0.195834 7.21131 -160.042 5.29477 -53.6343 0.142613 -33.4545 139.596 -43.8735 50.6994 -21.7983 28.982 138.586 -0.229149 54.712 -0.655871 36.8307 80.3256 7.90385 26.739 2.88345 1.86284 2.67397 8.92035 1029 15.812 352.274 5.57168 4.48113 5.22276 123.584 4873.18 -100.5 1635.54 -38.5507 6.5569 -38.2125 554.641 3946.52 -809.442 1395.5 -296.794 -396.311 -276.519 519.322 917.988 5234.89 0.449145 -1.4685 0.602611 9.27431 10.8237 -7.45238 7.69948 0.164432 3.02743 0.284252 2.07337 -63.1972 0.0915981 -20.6721 -0.250606 -12.2774 -24.4655 8.99015 -5.89699 7.66527 -2.34629 349.592 26.0904 117.013 9.10599 73.554 -788.07 -0.546875 -255.985 -3.0845 -154.637 98.9913 1.45783 37.0284 0.288543 2.51297 0.487014 14.9834 -2039.78 1.55557 -671.94 0.602781 -5.9222 0.505939 -218.735 744.959 -181.429 203.293 -66.7315 -154.157 -57.9129 35.8077 9883.3 535.447 3307.16 177.401 208.008 182.287 1111.7 1131.31 -1077.95 0.485063 -0.612105 1.45114 4.49013 5.76324 -4.19397 8.31519 0.810073 2.86936 0.521775 1.83355 -26.3421 0.406409 -8.78886 0.0292912 -5.26178 -58.9152 7.86088 -19.3086 3.85593 -10.6314 169.254 -2.94741 56.2284 5.39499 35.4899 -419.618 -0.120534 -141.624 -1.54624 -85.4572 106.907 6.99565 36.5595 2.33938 4.55497 2.39134 12.8284 -850.229 8.57181 -283.786 2.87426 0.409458 2.89378 -94.6699 1793.93 -157.003 593.24 -50.6714 -74.7943 -52.54 193.738 4784.97 -34.3871 1593.18 -12.8175 119.297 -12.3689 530.284 1221.77 1914.74 0.176586 0.2524 0.883714 -1.89488 -0.291687 0.27291 3.02713 -0.123281 0.872093 -0.0681169 0.501027 10.8621 -0.168881 3.07329 -0.142761 1.69851 -35.878 -2.04935 -11.7563 -1.44281 -6.63015 -71.4266 4.923 -23.9874 3.31917 -14.3033 21.2375 -1.23628 5.58817 -0.470179 2.74998 38.9195 -1.03763 11.8309 -0.322554 -0.55374 -0.341965 3.13757 350.589 -3.56253 105.167 -1.29035 -2.98083 -1.25594 27.0716 1092.46 43.166 361.225 15.5993 31.4072 15.2718 118.663 -2019.3 83.8541 -677.207 25.9357 55.1235 27.1494 -228.688 444.785 2199.58 0.199617 0.280603 1.09146 -2.02239 -1.63039 0.839184 3.42193 -0.165884 1.17088 -0.172015 0.714286 12.0758 -0.28392 4.28511 -0.43991 2.63844 -44.3122 -1.82279 -15.3599 -0.743742 -8.66525 -76.2333 -1.05579 -25.6469 -0.407035 -16.1509 118.708 0.155989 38.2989 -1.86887 22.9933 43.9953 -1.40031 14.96 -0.434559 -1.44035 -0.458485 5.15482 389.765 -6.02992 135.605 -1.98924 -9.3646 -2.00117 48.8977 1349.28 38.9348 463.192 14.7544 17.7147 13.6576 163.309 -2155.19 -29.431 -723.633 -10.9338 -15.6057 -9.76107 -244.755 502.794 2471.55 0.188941 0.268783 0.977036 -1.97741 -0.866678 0.556476 3.23893 -0.140961 1.01871 -0.0840683 0.64863 11.5671 -0.25194 3.74216 -0.0813698 2.35643 -39.6668 -2.16716 -14.0404 -1.23634 -8.29661 -74.5378 1.36943 -24.638 1.63592 -15.0899 63.1022 -1.86495 18.7475 -1.49354 9.76812 41.6425 -1.18784 13.3924 -0.37307 -0.688357 -0.381313 4.16009 373.346 -5.34511 122.094 -1.82006 -1.65392 -1.73103 39.2898 1207.83 45.7228 420.537 16.8184 27.4398 15.8429 150.834 -2107.26 16.4898 -699.275 6.72581 23.0749 5.69916 -230.964 475.905 2349.45 -0.00827087 -0.0251141 0.126224 0.241349 -2.16275 1.03481 -0.141783 -0.0362648 -0.0264692 0.00684321 -0.00211272 -1.08079 -0.256423 -0.251266 -0.0460984 -0.0653564 -5.12459 0.621833 -1.87062 -0.283041 -1.06871 9.09757 1.88716 3.43492 -0.211029 2.13124 157.468 0.568588 52.6205 1.18691 32.7897 -1.82289 -0.311726 -0.430899 -0.108794 0.0572448 -0.0986812 -0.0202593 -34.8842 -5.52472 -9.29092 -1.935 -1.00099 -1.83886 -1.50483 156.041 -12.3994 55.481 -4.5242 6.04826 -5.06959 20.5874 257.197 36.7054 93.411 13.0274 -3.03047 12.3672 36.3974 -20.8327 -145.049 0.000246733 0.000658091 -0.00279953 -0.00629084 0.0498741 -0.022644 0.00422962 -0.0244222 0.0100322 -0.0719874 0.0103022 0.0283211 0.0545356 0.0395092 -0.181177 0.0276372 0.113659 1.30045 -0.209204 2.01848 -0.331513 -0.237131 -2.40583 -0.0781196 -0.474824 0.020934 -3.6313 1.65061 -2.80678 -0.78313 -2.58155 0.0543797 -0.209302 0.0920747 -0.0600736 -0.61698 -0.071764 0.0813126 0.914104 1.17366 0.951929 0.437116 -3.89826 0.405671 0.754201 -3.46083 -26.4035 3.85843 -9.3433 -40.981 -8.78042 4.52683 -6.70392 -45.3731 -2.21969 -14.7564 -8.97383 -15.1638 -0.725946 0.621469 4.039 -0.00484819 -0.0132675 0.0587912 0.126901 -1.03737 0.476899 -0.0831102 -0.0390183 -0.0323422 -0.0519024 -0.0255308 -0.570971 -0.144124 -0.207175 -0.229393 -0.160885 -2.38687 0.671273 -0.67132 0.470507 -0.318107 4.7835 -0.637958 1.46985 -1.32324 0.992778 75.53 -1.24309 25.1451 -0.879659 15.8437 -1.06854 -0.334958 -0.396808 -0.113077 -0.445696 -0.115809 -0.163118 -18.4289 -3.10496 -6.50992 -1.0504 -4.94078 -1.06233 -2.43906 72.6787 -13.5224 21.7823 -4.31316 -9.41012 -4.40982 5.79849 135.234 -11.4257 42.7785 -3.46875 -24.4416 -3.87184 12.7246 -12.2116 -80.4278 -0.228192 -0.266076 -1.38101 1.4107 0.69841 0.262052 -3.91179 0.0931384 -1.22617 0.126826 -0.65696 -11.4506 -0.0238474 -3.32808 0.182792 -1.55684 56.0679 2.31632 17.4147 2.25378 9.64781 53.1757 -3.40227 17.6906 -1.45157 11.0171 -50.8508 0.758184 -18.0522 2.00271 -10.8321 -50.2934 0.773704 -16.1389 0.235166 1.04816 0.2779 -4.92197 -369.585 -0.588407 -112.765 -0.151417 3.83726 -0.0575427 -30.4517 -1707.23 -49.466 -545.067 -16.8266 -49.0621 -16.3765 -165.99 1503.33 -57.4744 501.01 -16.164 -21.8237 -17.2503 167.047 -574.77 -2652.43 0.263957 0.2974 1.72685 -1.42859 -2.26545 0.156841 4.52489 -0.0514104 1.68134 -0.152639 1.09793 12.7987 0.193433 4.8119 -0.0891724 3.03958 -70.1087 -1.17589 -22.9322 -1.53843 -13.2713 -53.8502 3.57398 -17.3807 2.10595 -11.189 164.946 2.28644 55.2685 -3.39072 33.1461 58.176 -0.412186 20.9225 -0.1132 -1.26331 -0.139639 7.97954 413.095 4.24635 149.538 1.58669 -1.81149 1.45206 57.6674 2134.77 26.9282 705.04 8.85706 35.37 7.42613 230.757 -1522.4 60.6264 -497.295 17.8818 34.0869 19.32 -158.901 664.855 3035.33 0.223347 0.260613 1.34614 -1.39487 -0.557523 -0.318901 3.82874 -0.0103161 1.4095 -0.0594039 0.866894 11.2155 0.241648 3.9952 0.0635926 2.46574 -54.6522 -1.62241 -17.4366 -1.82183 -9.43981 -52.579 5.597 -17.313 3.58828 -10.4307 40.5929 -0.631308 16.1583 -1.80491 10.6305 49.2256 -0.0643355 17.5907 -0.00233216 -0.471086 -0.0339799 6.70029 361.998 5.27342 126.275 1.91309 1.46238 1.82627 46.0649 1664.13 35.3183 540.676 11.657 40.2101 11.1349 170 -1486.46 98.914 -492.012 31.0071 62.1571 33.1884 -161.656 562.567 2596.7 0.012807 0.0325089 -0.0484875 -0.299022 1.72001 -0.82008 0.219545 0.0414809 0.0378078 -0.00705093 -0.0105476 1.39903 0.291649 0.294941 0.055156 -0.0151992 1.96855 -0.649283 0.919164 0.295117 0.580717 -11.2715 -1.77015 -4.1351 0.109802 -2.53557 -125.233 -0.106491 -41.9907 -0.264431 -25.6642 2.82266 0.356924 0.639983 0.124035 -0.0582517 0.111893 0.00325079 45.1557 6.28478 11.3744 2.19165 1.19855 2.08445 1.28537 -59.9411 13.0943 -25.3842 4.78171 -6.107 5.401 -11.7424 -318.657 -34.772 -113.459 -12.481 0.89636 -11.7928 -42.7799 32.2583 204.433 0.0165547 0.0310386 0.0144997 -0.244455 0.0234165 0.258379 0.283789 -0.0460236 0.0781909 -0.111487 0.0403063 1.33575 0.0849412 0.40797 -0.330483 0.262103 -0.588675 1.55368 0.0255001 2.02723 0.357098 -9.21463 1.51256 -2.96458 1.67995 -1.95881 -1.70494 5.12529 0.81318 2.89562 1.44118 3.64864 -0.392694 1.07856 -0.110055 -0.952761 -0.13828 0.26451 43.1134 1.83651 13.5791 0.674206 -7.10001 0.571791 3.98258 17.9248 -31.5133 1.49357 -11.3622 -41.1172 -10.5193 -2.38526 -260.507 27.3555 -84.9154 9.11879 30.7036 9.05067 -26.9583 41.6979 229.53 -0.00904433 -0.016945 -0.00816288 0.133923 -0.0110773 -0.141584 -0.155043 -0.0726403 -0.0429155 -0.0855716 -0.0101507 -0.729231 -0.217116 -0.216114 -0.315896 -0.0612953 0.331406 0.82307 0.0341234 0.876313 -0.184124 5.04816 0.401329 1.59674 -0.372729 0.996679 0.806529 -4.32302 0.152658 0.654857 -0.357931 -1.99336 -0.623594 -0.590945 -0.206359 -0.734998 -0.205435 -0.150724 -23.537 -4.67662 -7.27105 -1.55273 -6.80344 -1.5337 -2.05057 -10.0911 -16.7224 -1.82494 -5.50323 -17.8083 -5.56541 0.497102 142.716 8.1952 46.0041 2.15387 -6.49953 2.68949 14.2362 -22.7808 -125.36 0.596124 -0.210089 2.99337 2.64313 0.713693 -3.05513 10.2191 -0.220077 3.42252 0.00129221 2.1962 -9.04125 0.059097 -3.70288 0.281014 -2.52846 -121.528 0.125779 -37.4494 2.03619 -20.0204 99.6318 9.63185 34.4755 3.39593 20.7593 -51.9635 1.15091 -18.7714 1.69448 -13.0131 131.385 -1.82205 44.0404 -0.684735 0.112713 -0.634176 14.839 -291.819 1.2122 -112.171 0.337828 5.97096 0.457637 -47.5178 3700.46 2.74795 1175.41 -2.02318 -34.1565 0.586898 354.871 2816.69 193.993 963.772 70.6481 74.3737 65.6352 338.117 1501.52 4067.28 -0.456638 0.145793 -2.21871 -1.82538 -1.64543 2.73977 -7.82792 0.312879 -2.91235 0.155164 -1.89158 6.27424 0.0570747 1.60783 0.16439 0.920814 90.0777 2.29358 27.8287 -0.305048 15.0689 -68.8071 -8.09674 -23.9848 -2.75721 -14.7676 119.802 0.96861 39.8868 1.45074 24.6738 -100.643 2.63252 -36.2268 0.878224 1.25209 0.906916 -13.8618 202.51 1.26935 57.1458 0.307155 3.58988 0.463217 12.225 -2742.81 -50.4879 -872.663 -17.0233 0.872455 -16.9435 -264.021 -1945.24 -161.206 -668.903 -57.0533 -59.1273 -53.4665 -236.868 -1150.18 -3163.44 0.534079 -0.173434 2.62332 2.22863 1.23465 -2.89086 9.15546 -0.173157 3.44651 -0.119022 2.25946 -7.46376 -0.00111792 -2.11594 -0.187974 -1.16082 -106.504 0.0824536 -31.9662 1.39147 -17.1435 84.0075 5.21518 29.6313 0.766937 18.3319 -89.8938 -1.62608 -30.1579 -1.44209 -19.1729 117.711 -1.42657 42.7156 -0.557523 -0.929108 -0.504677 16.6725 -240.903 -0.0731153 -72.3541 -0.0285017 -4.10731 -0.0533812 -18.5192 3242.99 2.97207 1012.77 -0.659137 -21.9562 1.30255 293.287 2374.97 108.797 823.229 39.8198 23.1981 36.0587 295.661 1345.24 3690.71 -0.044587 -0.0769461 -0.0878667 0.774563 0.0318425 -0.733056 -0.764333 -0.0806247 -0.244774 -0.0285524 -0.13591 -3.31139 -0.43814 -1.04181 -0.260872 -0.584859 3.56731 0.656093 0.984295 -0.448334 0.333599 29.1969 -1.68252 10.1813 -1.79778 6.33549 -2.31843 3.13658 -1.57501 2.05436 -1.44495 -9.82694 -0.695864 -3.19789 -0.247018 -0.252332 -0.238509 -1.00348 -106.88 -9.44949 -34.3182 -3.34067 -5.6411 -3.21133 -10.5163 -108.622 -13.474 -32.1685 -4.97827 8.89031 -4.88812 -8.31932 825.424 -28.0602 283.908 -11.2492 -30.8445 -10.7772 100.682 -112.306 -597.168 -0.00686698 -0.0182538 0.0236794 0.0721975 -0.374067 0.160351 -0.117717 0.0369713 -0.0549901 0.0904949 -0.040873 -0.785558 -0.0731089 -0.324424 0.196542 -0.226625 -0.961362 -1.60317 -0.150396 -2.37501 -0.00177224 2.72146 2.7868 0.899047 0.913433 0.545218 27.2356 -0.100536 9.796 0.139773 6.62938 -1.51348 0.31615 -0.640729 0.0905211 0.774485 0.107312 -0.305665 -25.355 -1.57829 -9.80406 -0.594 4.22254 -0.544513 -4.17259 29.2729 32.5856 6.33748 11.5332 48.2685 10.9458 -0.117512 76.9383 52.8641 25.5216 17.2616 17.499 17.5838 8.39361 -17.2965 -112.216 -0.0473227 -0.08155 -0.0924144 0.823395 0.0164637 -0.775328 -0.81123 -0.0807683 -0.307771 -0.0814823 -0.180442 -3.50952 -0.244469 -1.30256 -0.310823 -0.73349 3.75195 0.655303 1.47246 0.176068 0.895167 31.0376 0.136781 10.6883 -0.585239 6.55791 -1.19871 -4.25443 0.199068 -5.21033 0.186269 -10.4299 -0.697389 -3.80534 -0.238933 -0.706474 -0.250591 -1.49626 -113.275 -5.28347 -40.641 -1.81868 -6.71759 -1.87166 -15.5231 -114.244 -13.466 -42.7088 -4.22998 -3.7957 -4.09833 -16.9954 877.463 6.45893 299.264 0.218443 -7.79984 1.33825 104.458 -119.196 -633.438 -0.314523 -0.250607 -2.01509 0.455474 0.824145 1.08355 -5.39171 0.0270836 -1.55495 -0.0352566 -0.84757 -10.7849 0.116891 -2.92706 -0.129104 -1.4324 81.8107 -0.978199 28.5048 -1.31277 17.3937 17.1689 3.2088 6.05185 2.69392 3.83345 -60.0054 -2.88337 -19.0422 -3.01012 -10.0842 -69.3206 0.198221 -21.0865 0.0980034 -0.355818 0.0799449 -5.63762 -348.099 2.44432 -101.743 0.929645 -2.86841 0.871018 -24.1673 -2491.09 16.2883 -858.142 8.36032 21.8169 5.98849 -305.088 485.382 62.6241 168.171 21.6862 52.56 20.5998 60.3917 -792.219 -3288.73 -0.228478 -0.180833 -1.44049 0.459902 -0.514361 1.39213 -3.91668 0.0275744 -1.37449 -0.0319043 -0.888816 -7.78221 -0.106675 -3.03308 -0.215066 -2.13889 58.4825 -0.715353 20.9898 -1.17093 12.8854 17.3358 -3.81348 5.28978 -2.79652 2.90411 37.4502 -2.13421 12.5487 -1.60657 8.03345 -50.3563 0.211707 -17.4172 0.0647145 -0.312415 0.0639395 -6.20106 -251.182 -2.34654 -93.2332 -0.900678 -4.69295 -0.785903 -37.3033 -1780.75 11.9703 -625.891 5.74003 20.3154 4.97316 -230.222 490.1 -69.7061 154.334 -20.1433 -50.9026 -22.1935 45.4269 -575.489 -2385.19 0.361027 0.260258 2.51374 -0.184143 -2.3883 -1.04971 6.18891 0.0620415 1.93032 0.0352885 1.15771 11.2002 0.0963802 3.64518 -0.158109 2.22529 -102.056 2.77507 -36.6823 2.35815 -22.8542 -6.94121 -0.653913 -2.53119 -0.151198 -2.18413 173.891 2.73128 55.9736 2.70695 30.6775 79.5701 0.570708 25.4511 0.16304 0.364021 0.180972 7.81387 361.504 2.14749 118.688 0.786765 -3.30824 0.743534 38.5703 3107.54 -51.881 1093.31 -20.8531 -41.8422 -18.2677 401.792 -196.235 -13.1924 -69.5822 -2.05296 -3.57211 -3.86745 -26.0302 909.354 3688.36 0.035318 0.0317546 0.257921 -0.493528 0.147922 -0.0951507 0.605439 0.0988159 0.173822 0.00533319 0.0460913 1.36657 0.489797 0.338826 0.238865 0.00386913 -10.4714 -0.185085 -3.34429 0.669586 -1.90945 -18.6034 3.19796 -6.18704 1.89697 -3.53039 -10.7701 -1.33344 -4.01136 -1.27595 -2.69009 7.78405 0.850785 2.3611 0.300298 0.0517337 0.285939 0.612467 44.1079 10.5482 12.202 3.71566 5.15127 3.53824 2.3237 318.847 4.21392 103.663 1.59144 -12.9739 1.58254 32.7814 -525.935 57.9468 -175.24 21.4739 33.8166 20.4268 -58.4282 88.9588 380.72 -0.00683388 -0.00613814 -0.0494215 0.0946428 -0.0290418 0.0193544 -0.11715 0.0602618 -0.0226012 0.216667 -0.00841912 -0.264156 -0.0963149 -0.0587569 0.623336 -0.0652238 2.00647 -0.475401 0.664583 -1.334 0.260344 3.56752 -4.0883 1.1957 -1.65781 0.500024 2.11452 -2.23896 0.35428 -0.113463 -0.0971848 -1.50618 0.515782 -0.362299 0.146638 1.85595 0.186791 -0.0282587 -8.52603 -2.0742 -2.21366 -0.766429 13.4105 -0.637556 -0.316316 -61.0957 9.56292 -20.3459 3.53929 26.961 3.24563 -6.8517 100.857 -76.6074 33.7793 -25.5549 -30.874 -25.0852 11.3119 -17.2132 -73.648 -0.105501 -0.0682141 -0.934966 -0.776774 0.911976 1.04518 -1.80855 -0.36324 -0.580182 -0.0900281 -0.326104 -2.93561 -0.714273 -0.950041 -0.0879811 -0.551014 37.9588 -2.78573 13.0921 -1.59174 8.40992 -29.2802 3.44509 -9.65248 -0.943837 -5.51501 -66.4004 6.91894 -22.0752 4.89883 -12.8306 -23.2523 -3.1248 -7.57538 -1.04178 -0.789641 -1.0434 -2.39159 -94.7511 -15.3887 -30.993 -5.10788 -1.91775 -5.1266 -9.9156 -1155.82 54.8932 -395.45 18.1119 30.0698 18.4584 -137.502 -827.78 61.2694 -274.203 17.4082 -20.8362 21.542 -90.2972 -265.736 -1053.04 -9 0.0844311 0.0531042 0.628908 -0.713998 0.50795 -0.473369 1.46697 0.110369 0.595694 0.191145 0.158293 2.21795 -0.700966 0.681787 -0.584136 -0.0799802 -26.8079 0.324089 -8.62295 -1.24798 -5.03427 -28.0693 -5.08673 -10.7866 -3.31919 -6.67087 -34.6342 2.344 -12.5542 2.06605 -9.19634 19.1162 0.985877 7.31666 0.428719 1.69628 0.420126 3.11381 69.4762 -14.611 21.9776 -5.02099 -12.1739 -4.95071 6.50817 857.035 -4.73927 279.229 -1.5884 29.1791 -1.24799 88.8344 -827.612 -108.8 -306.222 -39.4398 -71.8606 -40.5623 -124.689 221.426 807.136 -0.0454356 -0.0257946 -0.347564 0.396471 -0.31667 0.293919 -0.789433 -0.211153 -0.370713 -0.373899 -0.125125 -1.07734 0.265489 -0.469137 -0.265666 -0.216844 14.8153 0.121641 4.77844 1.32914 2.71255 15.5864 3.635 6.67949 2.11068 3.83338 21.5919 -0.267723 8.031 -1.09666 5.3609 -10.2872 -1.84893 -4.37302 -0.648348 -3.26743 -0.740491 -2.09189 -33.7471 5.53099 -13.5565 1.6264 -5.55984 1.78259 -6.05716 -473.638 -3.79071 -154.592 -2.26108 -29.7542 -1.38849 -49.4009 459.56 76.3448 183.601 29.0759 45.1628 27.7762 83.178 -119.158 -425.579 0.326681 0.1382 2.6395 2.4309 -2.21936 -2.98862 5.676 0.680007 1.89537 0.287618 1.18032 5.77205 -0.0876147 2.21081 0.122343 1.65485 -112.511 3.75941 -35.5547 0.308256 -21.2467 95.5656 -6.27121 35.3631 -0.799965 21.1772 151.326 6.89853 52.314 4.16729 32.213 73.9643 6.01217 24.7522 2.23026 2.63689 2.13717 8.26941 180.807 -1.75879 66.3109 -0.225551 2.61886 -0.527874 26.1426 3596.94 -71.0251 1158.37 -23.0265 4.26143 -21.8216 359.374 2817.71 -93.2639 1015.82 -51.4482 6.80447 -36.2563 391.975 856.742 2910.92 0.365291 0.257586 2.50672 -0.138882 -2.17326 -1.10133 6.34684 -0.179893 2.1367 -0.0341701 1.18615 10.7583 0.377773 3.61526 0.16045 2.01291 -106.852 -0.794001 -35.8286 -0.0719472 -21.4674 -5.45983 -4.7313 -1.29881 -4.00985 -1.93828 148.182 -3.6841 52.2165 -2.75991 32.3222 82.7062 -1.44574 27.8281 -0.658045 -0.142265 -0.53186 9.52471 337 8.02112 113.04 2.44935 3.4699 2.63098 38.0228 3416 25.5641 1144.06 2.93698 11.8199 7.05169 385.094 -160.981 -94.7147 -43.8524 -32.1002 -80.1063 -31.1446 -6.6619 958 3579.8 0.207412 0.156166 1.31402 -0.383141 0.73264 -1.45042 3.60373 -0.248837 1.48601 -0.146593 0.963901 6.52245 0.448754 2.44923 0.60784 1.86223 -56.0115 -1.23377 -18.842 -0.0808994 -11.3398 -15.0623 5.11507 -8.37247 4.34316 -5.80413 -49.9545 0.2295 -13.4807 -0.556569 -6.62764 46.9605 -2.09527 18.1706 -0.777477 -1.18574 -0.722937 7.75056 204.313 9.45141 73.9084 3.16437 12.7658 3.27022 28.3817 1790.66 30.8253 601.006 8.50102 7.11636 9.63415 203.248 -444.108 95.8146 -215.12 29.7392 81.8201 31.1092 -119.125 543.951 2063.84 -0.339474 -0.256753 -2.20852 0.326382 1.25358 1.08125 -5.89828 0.0846284 -1.84814 -0.0751111 -1.04437 -10.7236 -0.395871 -3.49335 -0.163127 -2.04052 94.1407 0.397246 31.0025 -0.029967 18.2974 12.831 1.18799 3.45649 0.303176 2.13106 -85.4742 -2.21616 -30.3569 -0.959195 -20.1796 -76.8609 0.626411 -24.6665 0.394649 -0.796177 0.269576 -7.60806 -335.91 -8.39863 -110.373 -3.00086 -3.5254 -2.89008 -35.5442 -3009.64 -16.08 -995.94 -0.917865 -8.42409 -4.42986 -327.556 378.318 27.3803 111.001 12.083 8.98417 10.4215 25.8394 -890.294 -3381.56 0.0256238 0.0479221 0.0235085 -0.379572 0.0279051 0.400598 0.445208 -0.0387438 0.16051 -0.108391 0.129024 2.00151 0.597012 0.674176 0.509585 0.413681 -1.00207 0.726166 -0.466885 2.32962 -0.503789 -14.9221 3.03511 -5.01793 1.89602 -2.97606 -1.90269 -4.18658 0.385466 -2.25156 0.863513 5.80154 -0.328371 2.04438 -0.142502 -0.930787 -0.139667 0.751361 62.6965 12.492 21.0634 4.19248 10.6639 4.1924 7.16203 32.0358 -15.3958 13.5186 -4.89066 -49.5549 -4.67205 6.40733 -439.971 54.9741 -148.711 19.9589 33.7512 18.6037 -50.3094 67.2002 345.211 -0.0135057 -0.034311 0.0495476 0.289489 -1.63668 0.773624 -0.234658 -0.0751963 -0.118038 -0.124156 -0.0898322 -1.43303 0.163777 -0.653279 -0.00485604 -0.54517 -2.11202 1.82712 -0.488601 2.39869 -0.362701 11.3806 -3.13795 3.52159 -2.11406 2.5578 111.596 0.261263 37.3147 -0.106578 22.8972 -3.05784 -0.657587 -1.36802 -0.212031 -1.08431 -0.249616 -0.682412 -44.8891 3.40256 -18.6432 0.975812 -0.117288 1.04342 -8.62239 67.5204 -38.7706 17.9333 -13.7727 -50.92 -12.3644 2.94362 335.554 -58.1076 107.414 -23.0293 -38.872 -23.3474 33.1154 -35.4195 -210.486 0.0163774 0.0305824 0.0159196 -0.244003 0.0117123 0.257583 0.284553 0.141071 0.0723257 0.0912177 0.0148752 1.2773 -0.0670425 0.498607 -0.319061 0.275351 -0.678588 -1.25435 -0.112768 -1.05061 0.0931056 -9.59244 -0.637251 -2.79013 1.0054 -1.69535 -0.798593 -6.36083 -2.40887 -3.28257 -2.43188 3.70803 1.23078 1.04374 0.451155 0.799373 0.430054 0.209771 40.011 -1.38437 14.8698 -0.31484 -6.64881 -0.330077 5.96952 21.6942 26.7889 4.81951 8.44927 22.457 8.97105 0.0404829 -282.829 -15.5379 -87.0347 -7.09664 17.5012 -4.57936 -23.1653 42.9508 220.493 -0.4711 0.151127 -2.17323 -1.79316 -1.74066 2.55923 -8.18525 0.218008 -2.72914 -0.110642 -1.72867 6.31199 -0.477203 2.20581 -0.128949 1.4484 92.6363 -0.291236 30.3512 -3.14655 16.9027 -70.494 -8.64684 -22.0678 -3.88664 -13.4712 118.686 0.095555 41.4756 0.922013 25.9059 -106.663 1.74295 -35.6588 0.753416 -1.16055 0.640569 -11.9562 197.72 -9.88795 68.0907 -3.03678 -2.6229 -3.25384 24.1693 -2961.54 -1.28473 -976.703 4.49588 58.1446 0.712208 -318.393 -2078.49 -192.099 -670.341 -57.2118 -93.0158 -53.7065 -201.44 -1235.49 -3093.22 0.372799 -0.125386 1.72066 1.37737 1.88266 -2.32999 6.47729 -0.346065 2.34753 -0.085666 1.62386 -5.23687 0.202817 -1.12697 -0.218183 -0.195701 -73.3451 -0.881752 -24.1448 1.80081 -13.3565 54.1481 5.58972 16.7725 1.86319 10.2495 -128.368 0.647549 -42.8734 -0.853024 -25.2946 84.4061 -2.88693 29.8501 -1.02967 -0.586453 -1.0122 11.0013 -164.042 4.17113 -41.8093 1.17116 -4.61436 1.28146 -5.44972 2344.81 24.7245 775.741 5.99959 -31.3198 7.74068 254.558 1596.54 126.875 511.401 40.8984 49.3887 34.9116 151.045 977.691 2429.52 -0.711394 0.332703 -3.62753 -3.6782 0.191711 3.45984 -12.3603 0.0965079 -3.9085 -0.0439659 -2.47921 13.8957 0.135845 4.90333 -0.21687 3.14966 154.627 -3.6834 50.3161 -6.21034 28.2699 -144.6 -6.91167 -44.9741 -4.00593 -26.2233 -13.0717 -3.59709 -0.946203 -2.09654 2.78042 -161.068 0.610427 -51.9995 0.414826 -0.682996 0.316537 -16.0467 435.275 3.00745 150.887 0.806761 -4.37492 0.998096 54.0887 -4943.36 65.9992 -1622.93 26.5151 117.476 21.7533 -523.939 -4263.49 -181.26 -1369.29 -39.7043 -112.831 -44.7712 -411.995 -1865.68 -4341.62 -0.00344922 -0.00960652 0.0155342 0.00690938 -0.0845748 0.0329706 -0.0599293 0.0328529 -0.0172737 0.0882487 -0.00019011 -0.401226 -0.568498 -0.13569 -0.323923 -0.068944 -0.662161 -0.814351 -0.230822 -1.88532 -0.20792 0.271627 5.20716 0.0703531 2.69826 0.122344 5.76667 -0.0971488 2.1464 0.0337445 1.4179 -0.780943 0.284301 -0.237555 0.124326 0.765191 0.119453 -0.065703 -12.5682 -11.8769 -4.23375 -3.98331 -6.76894 -3.9082 -1.43469 21.169 17.4098 7.2771 5.3349 40.2457 5.12125 2.59234 8.00883 102.439 2.29443 37.4839 53.1022 37.8285 0.511969 -9.0458 -56.416 0.0199541 0.0330049 0.0417952 -0.375042 0.0726277 0.328987 0.346698 0.124471 0.128159 0.209103 0.0790913 1.37848 -0.222228 0.518894 0.0817343 0.318986 -1.78156 -2.16781 -0.701052 -2.86916 -0.425248 -14.744 -2.45772 -4.7683 -1.2172 -2.9575 -4.95206 -0.189658 -2.20426 0.642409 -1.34151 4.51785 1.08772 1.61952 0.353191 1.825 0.410528 0.614897 43.1803 -4.62386 15.6465 -1.35966 1.72213 -1.49335 6.03899 56.9558 46.3467 21.2847 15.979 61.322 14.6506 8.62116 -434.72 -52.9393 -143.206 -19.6818 -27.4015 -16.8659 -46.5281 52.3311 255.23 -0.00700415 -0.0116506 -0.0145843 0.130224 -0.020183 -0.115836 -0.121695 0.140399 -0.0236334 0.112898 -0.0132934 -0.486597 -0.070843 -0.179114 -0.0220903 -0.122457 0.621673 -1.18218 0.155315 -0.788494 0.0594048 5.11946 -1.19113 1.23614 0.468926 0.699617 1.37617 -6.83137 0.831882 -4.06485 0.588865 -1.58582 1.21745 -0.382977 0.463131 0.977825 0.433892 -0.0291433 -15.2424 -1.48539 -5.43849 -0.357908 -0.466705 -0.396091 -2.04139 -19.8746 25.1455 -5.52367 7.64162 16.7453 8.10924 -1.12047 150.945 -21.8059 41.4783 -12.2782 10.4243 -9.08383 7.46053 -18.3689 -89.7952 0.202902 0.282242 1.12185 -2.00025 -1.62641 0.795847 3.52537 -0.270884 1.29415 -0.343536 0.916702 11.7881 0.551622 3.31939 0.310005 1.82802 -47.8201 -3.29926 -15.8888 -2.41551 -9.01948 -78.6354 9.61905 -30.3998 7.23604 -21.2646 110.896 -1.35231 32.8444 -1.52401 17.6993 45.9393 -2.28825 16.3895 -0.756352 -2.89856 -0.783523 6.23121 369.257 11.6643 110.455 3.64709 6.60447 3.73022 28.6037 1528.79 74.1845 508.901 24.8597 56.0854 25.0821 169.013 -2318.54 164.386 -861.44 59.1131 123.697 58.274 -350.187 532.124 2427.07 -0.195504 -0.274425 -1.03942 1.97408 1.08651 -0.606403 -3.39684 0.233348 -1.38207 0.280047 -1.04218 -11.4616 -0.488162 -3.95444 -0.55259 -2.6315 44.3063 2.36296 14.9261 1.66028 8.40716 77.6065 -10.5848 29.0611 -8.24966 20.1834 -74.0827 -0.349172 -20.9638 -0.0836563 -12.0971 -44.2645 1.96453 -16.9656 0.696897 2.35014 0.683964 -7.14013 -359.03 -10.335 -122.578 -3.47802 -11.6668 -3.49565 -42.7176 -1416.45 -53.945 -475.87 -19.3557 -39.6509 -17.8809 -161.08 2288.2 -183.691 831.673 -64.9558 -143.863 -65.1713 327.583 -512.723 -2346.38 -0.175798 -0.248637 -0.889396 1.84841 0.185775 -0.172008 -3.05444 0.180629 -1.01486 0.133181 -0.612343 -10.3846 -0.435984 -2.92241 -0.331341 -1.60849 37.9115 2.67506 11.6914 2.54729 5.9816 72.6661 -11.5658 27.5858 -7.80853 18.0634 -12.6669 0.170662 0.679974 -0.950796 2.34418 -39.8027 1.51285 -13.2757 0.535087 1.0826 0.525683 -4.43143 -325.292 -9.23215 -97.2674 -3.18275 -7.03447 -2.96429 -25.101 -1212.01 -60.0798 -384.16 -20.4577 -57.9403 -20.6003 -114.921 2142.53 -204.527 786.094 -69.415 -136.357 -72.5024 311.338 -461.041 -2115.77 0.000450205 0.00126696 -0.00578123 -0.0120147 0.100617 -0.0466088 0.0078222 -0.0208578 -0.0045903 -0.0719354 -0.0225008 0.052916 0.388078 0.043818 0.224986 0.017062 0.246431 0.6352 0.145848 1.62541 0.300224 -0.472333 -4.05451 -0.124089 -1.93828 -0.265588 -6.86052 -1.36008 -3.82699 -1.82367 -2.88871 0.101932 -0.181056 -0.028458 -0.0804581 -0.62474 -0.080034 -0.0515879 1.65757 8.10489 1.09971 2.71255 4.69897 2.65119 0.724079 -7.87829 -13.558 -3.98588 -4.01957 -34.6661 -3.82601 -2.26053 -13.9266 -79.8455 -4.02423 -29.1808 -38.211 -29.9545 -0.897595 1.18069 7.40486 0.00676085 0.0209955 -0.10739 -0.199718 1.82084 -0.873837 0.117468 0.0639854 0.061221 0.110921 0.0530533 0.876899 -0.138649 0.378376 0.00328486 0.307818 4.57762 -1.77731 1.388 -2.30437 0.775566 -7.85147 2.79099 -2.40387 1.97038 -1.71532 -124.153 -0.183281 -40.5197 0.536556 -24.4746 1.53074 0.558032 0.703343 0.182294 0.96647 0.212702 0.360295 27.4685 -2.88465 10.9617 -0.828655 0.0783148 -0.890184 4.83735 -146.345 37.5096 -45.881 13.0308 48.6724 11.978 -13.3699 -231.498 52.3958 -73.5999 20.7796 36.8796 21.5552 -22.4061 17.7308 117.408 0.00369213 0.0105951 -0.0496323 -0.100513 0.858623 -0.400918 0.0641499 0.0739924 0.0172942 0.0572952 0.0146192 0.442517 -0.048247 0.102529 -0.145757 0.0541963 2.11563 -1.02395 0.781784 -0.789166 0.458036 -3.95145 1.35113 -1.47671 2.81151 -0.950513 -58.5446 -1.95503 -17.8028 -1.51359 -10.4225 0.835943 0.643983 0.243894 0.241974 0.499308 0.227224 0.0581394 13.8616 -1.00211 3.68535 -0.233514 -3.03895 -0.240068 0.616888 -67.6358 21.6524 -24.1948 6.39113 16.6159 7.02195 -9.15367 -116.507 25.3177 -42.2874 13.6398 54.3326 12.237 -16.3692 9.68287 61.3728 -0.176586 -0.2524 -0.883714 1.89488 0.291687 -0.27291 -3.06814 0.20168 -0.996747 0.0859779 -0.474322 -10.5417 -0.00053771 -3.2388 0.212238 -1.73031 37.6692 2.36611 12.9139 1.67077 7.41686 74.4929 -6.8572 25.8002 -4.23874 16.2427 -19.8885 2.33215 -5.12928 2.4518 -1.97212 -39.9812 1.69548 -13.1383 0.533957 0.672195 0.564287 -4.27924 -330.215 -0.140656 -104.423 0.349125 4.31535 0.0377489 -31.2018 -1204.27 -53.4755 -409.353 -17.2914 -39.2355 -17.5777 -141.689 2196.4 -111.399 757.127 -50.0397 -65.7573 -39.7092 270.239 -463.109 -2133.61 -0.199617 -0.280603 -1.09146 2.02239 1.63039 -0.839184 -3.46829 0.20143 -1.21111 0.141745 -0.760451 -11.7197 0.12354 -4.49296 0.314083 -2.99551 46.5245 1.18153 16.1413 0.221161 9.77777 79.506 2.82157 24.85 1.99462 15.56 -111.167 3.91228 -36.7788 2.8448 -21.8198 -45.1955 1.68593 -15.5848 0.565041 1.14692 0.586439 -5.5048 -367.114 2.43601 -134.724 1.0458 6.42914 0.929251 -53.0719 -1487.37 -28.9446 -509.668 -10.6256 -9.19246 -9.34069 -179.186 2344.2 80.4252 755.272 13.4957 57.95 22.3734 232.5 -523.508 -2397.01 -0.188941 -0.268783 -0.977036 1.97741 0.866678 -0.556476 -3.28281 0.164907 -0.918505 0.0404242 -0.5119 -11.226 0.135954 -3.5299 -0.0884395 -2.029 41.6472 1.82664 13.4087 0.939575 7.82168 77.7377 1.06766 24.1459 0.205245 15.5284 -59.0938 2.10427 -20.9344 1.72252 -12.809 -42.7785 1.37206 -12.772 0.457714 0.271224 0.483758 -3.25926 -351.649 2.7013 -112.89 1.06849 -1.97128 0.952344 -34.77 -1331.44 -42.2995 -434.064 -14.1316 -24.0345 -14.3002 -138.441 2292.07 45.3944 735.497 2.21293 22.3605 12.4156 225.71 -495.511 -2278.87 0.669617 -3.36102 -5.52032 3.31728 9.81755 4.43664 11.6344 1.30496 4.30791 1.85031 3.25328 -140.376 0.482181 -45.1096 0.410423 -27.0091 235.31 -4.67956 78.3855 -4.08883 47.4986 130.412 8.21936 54.9299 2.82219 40.6517 -669.403 -1.51593 -217.143 -1.50201 -128.417 151.609 11.5513 54.4097 4.6415 16.3577 4.63084 20.8519 -4397.23 8.34591 -1431.89 1.19796 7.01534 1.64396 -455.108 -7522.75 80.7053 -2508.44 27.8999 64.4924 24.1209 -836.4 3845.14 202.51 1517.37 88.7165 86.2178 79.2305 668.506 1756.12 -5520.52 -1.15692 3.3105 1.09499 -10.0011 -13.2009 4.3155 -20.1012 -1.50839 -7.80511 -1.47596 -5.81017 138.267 -2.27853 44.5857 -1.54566 26.0447 -46.6752 -2.73026 -16.44 -0.750378 -8.71899 -393.17 2.97455 -133.742 -1.83286 -86.391 900.091 0.950924 285.796 3.65525 167.689 -261.94 -13.4747 -97.1519 -4.79384 -13.3118 -5.15054 -38.9574 4331.14 -45.8851 1413.59 -14.8522 -30.7459 -14.7092 451.372 1492.19 61.9649 516.57 34.7404 20.4862 25.4598 185.068 -11592.5 -64.9783 -3948.31 -12.8555 -128.715 -29.9256 -1371.62 -3034.09 1668.94 -1.13093 2.77096 1.87749 -3.79275 -3.5472 -2.81229 -19.6496 -2.60347 -7.17798 -1.95206 -5.20477 115.732 -2.98258 36.4051 -2.15942 21.4978 -80.0299 0.523323 -25.1752 7.20464 -12.7557 -149.104 -3.8562 -59.8502 -6.36183 -37.125 241.863 5.13675 62.9041 1.43317 34.2799 -256.055 -22.9797 -91.0444 -8.75689 -17.4369 -8.58551 -34.3098 3625.25 -60.8643 1164.11 -19.0759 -43.8127 -19.1389 358.899 2558.52 -4.68127 821.503 -3.94705 -145.848 2.78766 252.685 -4396.27 -122.615 -1676.81 -91.4719 -160.201 -81.3342 -716.228 -2965.93 165.19 0.48204 0.0903367 3.04217 1.46227 -1.10726 -2.48515 8.37534 0.45645 2.71805 0.168986 1.5701 3.773 0.102326 1.17285 0.411545 0.660483 -129.676 5.98859 -43.8732 4.24926 -26.0468 57.4859 -7.50184 16.0732 -3.98368 9.20527 75.4978 1.1328 23.142 0.276834 12.9539 109.14 4.11983 35.8399 1.4556 1.67204 1.42149 11.5681 118.188 2.1832 37.6591 0.631126 8.6361 0.552249 11.5487 4145.68 -117.148 1396.78 -39.794 -78.081 -39.7996 475.599 1694.95 -129.41 508.857 -52.8492 -64.7529 -49.3724 128.753 1264.18 3937.24 0.310992 0.079021 1.83169 0.61402 1.0236 -2.20452 5.40342 0.0981028 1.89376 0.07769 1.2946 3.30039 0.381477 1.88797 0.230354 1.59429 -78.0777 1.82354 -26.6061 2.09975 -15.7628 24.1389 2.84765 7.37435 1.66439 4.37875 -69.7931 0.642905 -21.9236 0.958032 -12.7707 70.4124 0.951917 24.3403 0.286656 0.806529 0.30517 8.58853 103.383 8.0069 50.9437 2.75251 4.84705 2.80843 27.8676 2496.11 -32.5507 845.048 -11.3819 -37.2356 -12.059 290.316 711.725 63.5538 225.96 20.245 38.4065 19.9603 68.4409 815.599 2605.52 0.408746 0.105056 2.43419 0.943322 0.163785 -2.27881 7.10186 0.192262 2.11744 0.147721 1.2563 4.38779 0.284886 1.3519 -0.0882583 0.554453 -103.76 2.94839 -34.9298 2.77722 -20.659 37.0847 0.668336 11.6218 -0.48974 5.98943 -11.1676 0.919707 -3.59957 1.00604 -3.35352 92.5449 1.80124 28.7631 0.497266 1.45628 0.528483 8.15 137.445 6.00314 43.5437 2.20175 -1.79448 2.08133 12.9198 3317.16 -54.4477 1113.89 -20.6502 -49.2023 -19.8545 377.005 1093.43 24.7809 352.894 13.7515 -0.88409 6.71154 107.539 1071.96 3428.27 0.1346 0.084911 1.18388 0.990883 -1.14579 -1.3233 2.33865 -0.221459 0.836103 0.121724 0.498394 3.5464 2.02001 1.08103 1.2679 0.721314 -50.4641 -2.91788 -17.0715 1.6606 -10.7604 38.9544 24.4059 11.7624 16.1049 6.57228 78.1252 6.48983 26.2277 7.15441 16.0065 30.4751 -1.88076 10.6778 -0.820771 1.11443 -0.691237 3.91645 111.089 42.2273 34.9508 14.2238 26.5168 14.2255 10.2295 1613.32 66.27 543.521 19.5971 -30.5344 21.2129 184.84 1148.56 491.963 361.932 179.574 325.747 168.459 104.363 352.999 1287.53 -0.00381798 -0.0033237 -0.0278207 0.0512651 -0.017332 0.0122525 -0.0663364 -0.166982 0.00839363 -0.240372 0.0284067 -0.138818 0.259761 -0.148421 0.126367 -0.102425 1.18589 0.663685 0.482818 1.60732 0.200089 2.01538 4.77097 -0.505661 2.74423 -0.663148 1.18177 0.0481892 0.325006 0.102135 0.122309 -0.864435 -1.45186 -0.0239264 -0.461736 -2.08982 -0.519073 0.167321 -4.3484 5.42288 -3.5839 1.61098 2.63738 1.63748 -2.56251 -37.9122 -14.2411 -14.5126 -4.7233 -34.371 -4.42384 -6.13201 59.4226 94.413 -3.17619 33.9028 54.4168 34.5533 -16.7521 -10.0129 -39.406 -0.0426161 -0.0372343 -0.314449 0.578908 -0.188596 0.127543 -0.740445 -0.17873 -0.203292 -0.133791 -0.0143987 -1.55513 0.0528121 -0.56324 0.499686 -0.0859944 13.4037 0.511621 4.39797 0.375694 2.50044 22.7585 2.49848 6.96315 2.70667 3.82394 12.8593 2.68714 4.42429 1.54281 3.43256 -9.64879 -1.56636 -2.84706 -0.566401 -1.18033 -0.541928 -0.678007 -48.7136 1.08378 -17.189 0.132993 10.4177 0.145616 -6.36299 -428.511 -11.9882 -141.457 -3.39088 -9.29754 -3.95558 -46.2159 671.026 56.2568 213.245 26.4429 58.5687 22.3675 62.612 -111.764 -440.275 -1.26707 2.59399 0.708733 -1.18364 -2.70397 -4.25886 -22.0151 -1.59411 -8.08301 -1.84883 -5.35667 108.341 -2.84362 34.8279 -2.40706 21.1211 -30.2105 2.08357 -9.56057 1.71188 -5.04425 -46.5324 -9.35623 -20.9362 -7.07906 -15.2599 184.368 0.761874 57.4224 0.190741 33.8923 -286.88 -14.2547 -102.36 -5.45401 -16.5977 -5.5907 -38.8236 3393.72 -58.0532 1105.38 -17.9607 -49.0661 -18.1139 351.427 965.817 -41.964 311.328 -12.1061 -33.577 -11.6831 96.5449 -1371.99 -198.52 -567.686 -84.8449 -150.119 -81.1217 -268.166 -3322.98 -1424.25 1.14807 -2.34172 -0.661755 1.04469 2.69572 3.74968 19.9475 1.09385 7.73417 1.20556 5.42285 -97.8043 2.49991 -30.804 1.77211 -18.2524 28.208 -4.37199 8.99648 -2.86182 4.42096 41.0699 8.13489 18.8591 7.22169 13.4475 -183.805 -0.72424 -58.4763 -0.563317 -34.0219 259.937 9.87059 96.3112 3.88457 10.959 3.98945 38.6871 -3063.67 51.0048 -984.584 15.884 35.9233 15.9533 -304.228 -901.797 90.8991 -292.176 27.5506 58.2784 27.9654 -91.6214 1210.93 172.798 508.527 78.5709 151.635 74.7974 242.936 3010.9 1317.76 1.46841 -3.03009 -0.783131 1.46976 2.54058 5.15917 25.5132 1.52074 9.13335 1.54892 6.4351 -126.555 3.08695 -40.8391 2.4076 -24.4275 33.3818 -3.28843 10.3417 -4.00242 5.86904 57.7803 11.797 24.1611 8.97294 16.8679 -173.228 -2.22656 -51.8895 -0.238137 -30.3514 332.465 13.6818 116.592 5.14088 14.0775 5.28847 42.8225 -3964.26 62.9111 -1294.48 19.6911 48.8755 19.8248 -413.835 -1067.2 67.3867 -339.266 19.2217 82.0901 19.0204 -102.451 1703.63 250.029 668.822 117.321 189.997 108.866 296.146 3851 1575.18 -0.00420401 -0.00380754 -0.0306091 0.0626976 -0.0191567 0.0108415 -0.0730437 0.052013 -0.0176272 0.165594 -0.0404149 -0.159026 -0.68387 -0.0248215 -0.0784044 -0.0252363 1.30475 -0.26688 0.49975 -1.10678 0.410498 2.46482 -6.57618 0.540481 -2.6138 0.363487 1.30619 1.90709 0.0366784 1.45833 0.0930907 -0.951838 0.450509 -0.259771 0.196793 1.4368 0.185354 -0.0586797 -4.98141 -14.2832 -1.07329 -4.78524 -1.63908 -4.53675 0.0609124 -41.7122 5.58251 -15.2967 1.83838 23.4633 1.62538 -6.04138 72.6743 -128.49 18.8955 -48.0587 -50.7968 -46.0093 3.30912 -11.0253 -43.8562 0.0739045 0.0521239 0.656586 0.497295 -0.711244 -0.688979 1.28407 0.60792 0.342465 0.0499591 0.199562 2.17701 -0.75624 0.85141 -0.647988 0.510787 -27.9877 7.32448 -9.74013 1.02091 -6.12673 19.5501 -18.9417 8.14709 -10.3941 4.62448 48.4957 0.0402919 16.8519 -2.65707 9.6869 16.7328 5.30492 4.84976 1.6899 0.465289 1.76758 1.12741 68.1937 -15.7658 25.377 -4.62853 -13.5078 -4.94891 10.1623 894.753 -153.843 307.24 -52.3486 -19.0644 -52.4387 108.352 576.427 -366.188 225.75 -142.676 -199.702 -121.79 99.9602 193.82 724.285 -0.0595813 -0.0548219 -0.444413 0.908861 -0.251292 0.119718 -1.03521 -0.185715 -0.249732 -0.146955 -0.0988257 -2.28969 0.0916233 -0.421802 0.0696191 -0.307552 18.9436 0.253882 6.18984 0.372576 3.58015 35.7299 2.12488 12.0633 1.47285 6.35564 17.1342 2.83418 6.91593 1.90191 4.25235 -13.4899 -1.63247 -3.68083 -0.612451 -1.30186 -0.55721 -0.694175 -71.7235 1.88526 -16.7987 0.453699 1.42848 0.50075 -0.935191 -605.618 -6.94305 -199.372 -2.25611 -9.76439 -2.43108 -64.8446 1053.48 52.986 357.026 24.6403 37.3741 21.0104 123.922 -156.256 -624.261 0.184249 0.263361 0.927467 -1.95229 -0.5297 0.44596 3.20128 -0.0307978 0.963527 -0.0431442 0.584389 10.9995 0.283805 3.51984 0.0864607 2.12622 -39.5343 -1.51902 -13.3941 -1.16073 -7.85373 -76.7501 3.59889 -23.5324 0.684148 -14.7782 36.1172 1.67745 14.5784 -1.55409 8.81215 41.7161 -0.208508 13.0441 -0.0512836 -0.29684 -0.107338 3.77551 344.555 6.06175 111.89 1.81706 1.92745 1.87135 35.4308 1263.89 35.5723 426.229 11.3826 28.5446 11.4285 145.06 -2262.95 46.6433 -720.123 14.1671 -4.6454 16.0442 -214.399 483.205 2226.22 -0.206707 -0.286121 -1.19105 2.02368 2.27202 -1.03776 -3.59148 0.055591 -1.23964 0.105502 -0.795136 -11.9501 -0.487384 -4.54396 -0.0331953 -2.90704 50.7699 0.46072 17.4103 0.227466 10.6073 79.5567 -7.06866 25.0113 -2.23731 16.3753 -154.916 -4.10521 -51.4195 0.450636 -30.1488 -46.8009 0.416699 -16.0124 0.159831 0.829064 0.183067 -5.54789 -374.333 -10.3248 -136.594 -3.48208 -0.825639 -3.49049 -53.3713 -1623.09 -13.9253 -551.831 -5.7874 -9.73554 -3.87768 -190.954 2345.7 -113.965 758.613 -36.7424 -25.2226 -40.749 233.081 -542.103 -2468.13 0.172169 0.246651 0.84737 -1.86426 -0.0663664 0.190227 2.9914 -0.0977874 0.884451 0.00146061 0.366883 10.3016 0.378865 3.02155 0.0503431 1.48526 -36.1201 -1.89 -11.346 -1.91216 -6.04969 -73.2893 11.1509 -26.0634 4.62424 -17.0112 4.52514 1.99 1.79486 -0.405823 0.141731 38.9812 -0.794343 12.0507 -0.290513 0.0855475 -0.29611 3.36558 322.693 8.03833 99.0481 2.77592 1.16547 2.59899 27.4631 1154.74 43.2028 370.422 14.1449 44.2311 14.3052 113.777 -2160.91 196.175 -758.26 69.907 73.6185 69.1455 -277.328 451.526 2082.02 0.0267123 0.0461895 0.0424059 -0.452207 0.0596377 0.427232 0.46412 -0.0398984 0.132028 -0.0847631 0.068121 1.92915 0.588109 0.595966 0.142817 0.355472 -1.8076 0.749526 -0.586365 1.30073 -0.239743 -17.7775 3.2846 -5.63692 2.45996 -3.61906 -4.06635 -4.57068 -0.949826 -1.7731 -0.348369 6.04798 -0.338052 1.82455 -0.148213 -0.725066 -0.13924 0.482018 60.4297 12.3052 19.1777 4.1123 3.00382 3.94221 5.77094 57.788 -15.8285 18.9331 -5.02315 -27.5485 -4.58055 6.07606 -524.164 58.9817 -170.46 21.0449 44.163 19.7198 -53.9504 70.0548 347.997 0.00325039 0.00563313 0.00542095 -0.0552556 0.00428549 0.0526919 0.0564748 0.127759 0.0101655 0.128619 0.0191737 0.235274 -0.224693 0.106536 -0.131993 0.0898913 -0.231074 -2.18223 -0.0645014 -2.61765 -0.0826731 -2.17226 -2.48308 -0.0898224 -1.32146 -0.0173526 -0.292203 -0.144525 -0.00182423 -1.95614 0.170292 0.735927 1.11094 0.17076 0.361287 1.11874 0.395184 0.0091437 7.36983 -4.68937 3.04581 -1.38711 -2.7538 -1.42551 1.38926 7.38732 46.5287 2.19745 15.8699 55.8123 15.327 0.534757 -64.0481 -49.4905 -9.05535 -17.4289 -26.4873 -15.3695 5.1977 8.52437 42.3849 0.0120645 0.0337927 -0.0535686 -0.0520104 0.430977 -0.179492 0.209619 -0.109848 0.0612872 -0.0807801 0.030939 1.41139 0.0641058 0.42385 0.162281 0.223943 2.28342 1.24775 0.86436 0.918111 0.543945 -2.04467 -1.63393 -0.800262 -2.72667 -0.575229 -29.3859 -0.0941332 -9.60697 0.0212974 -5.9338 2.73155 -0.950424 0.838449 -0.357683 -0.696662 -0.336791 0.232709 44.211 1.35605 13.7765 0.342002 3.40456 0.348005 3.95051 -72.9999 -26.7781 -26.5521 -8.2661 -19.7876 -8.69018 -10.3109 -60.2865 -32.7591 -22.5919 -16.4475 -54.0787 -14.7823 -9.23061 31.6401 197.933 -0.253505 -0.245203 -1.58752 0.891097 0.32544 0.852193 -4.40458 0.0203141 -1.29628 -0.0265792 -0.741679 -10.2412 -0.116217 -3.22899 -0.213936 -1.79117 67.6697 1.70893 23.2277 0.575381 13.6489 35.0316 -4.55923 10.6239 -2.83224 7.08607 -22.1899 0.0260849 -10.8725 -1.36557 -7.14467 -57.3965 0.0952383 -17.6916 -0.0226876 -0.338181 0.08148 -4.98007 -320.799 -2.55269 -103.169 -0.545824 -4.5811 -0.714399 -31.9138 -2163.37 -41.8953 -735.987 -13.6323 -18.7776 -12.968 -255.278 1032.89 -78.619 326.388 -26.3335 -47.4133 -26.5793 95.019 -664.833 -2693.75 -0.321642 -0.285765 -2.24826 0.723464 2.66149 0.504437 -5.58845 -0.0498331 -1.8852 0.137503 -1.06161 -11.9353 0.250368 -4.58499 0.264356 -2.88208 95.8344 -0.420541 32.9037 -0.881244 19.2741 28.4414 5.99348 9.60572 3.4543 6.33833 -181.472 -0.769095 -59.6772 -1.31681 -37.3301 -72.8235 -0.535993 -24.5361 -0.256563 1.05843 -0.139228 -8.38215 -373.866 5.08191 -137.398 1.78518 5.38829 1.74718 -53.968 -3063.78 1.21252 -1042.49 -1.41509 9.55615 1.01793 -361.898 838.585 126.74 284.259 50.6621 74.604 46.1818 99.3905 -843.527 -3337.88 0.247596 0.239423 1.54779 -0.882435 -0.210415 -0.890868 4.30193 -0.0995969 1.16313 0.0119262 0.680078 9.99976 -0.142863 3.03125 0.22249 1.72606 -65.9764 -1.82102 -22.0311 -0.660216 -12.7636 -34.691 0.220856 -10.642 -0.378288 -7.05608 14.347 0.539915 7.68034 1.71647 5.44856 56.0588 -0.785892 16.385 -0.242999 0.208385 -0.323298 3.94842 313.238 -2.86065 98.1974 -1.08134 4.75708 -0.962595 28.5398 2109.24 44.1473 704.455 14.6802 20.4227 14.1144 236.072 -1022.85 -6.55103 -325.602 7.86281 -15.614 0.134619 -98.226 649.339 2630.76 -10 -0.787774 0.832453 -2.3433 -3.38866 -2.47718 2.12554 -14.0023 -0.492647 -5.20742 -0.448932 -3.45125 35.765 0.154005 11.4334 0.212655 6.43914 88.2944 -3.37644 27.1921 -2.43369 13.4055 -129.032 1.5645 -44.7885 -2.91006 -29.2497 173.747 0.0196146 60.284 -0.194625 37.3873 -186.663 -4.45717 -67.1272 -1.64066 -4.30744 -1.59507 -25.6503 1152.44 3.34684 373.909 1.13035 5.17115 0.972881 118.019 -2495.16 61.3964 -792.099 19.9681 41.3527 18.9338 -238.678 -3684.89 14.4682 -1264.04 12.8577 -67.902 6.26775 -444.176 -2211.9 -3636.71 -0.756432 0.794873 -2.23648 -3.21881 -2.56026 2.10274 -13.4452 -0.254637 -4.64875 -0.484491 -2.76201 34.1504 0.18317 12.1993 -0.0193097 7.79608 84.2694 -0.743629 25.77 -2.12769 13.1773 -122.564 -2.28773 -41.6403 -5.34559 -26.8333 179.573 -3.36432 62.2743 -2.69307 39.6292 -179.237 -2.33878 -61.3327 -0.885168 -4.61082 -0.843206 -21.5217 1100.41 3.97161 384.57 1.36817 0.160931 1.29042 140.077 -2381.42 11.8959 -752.553 1.83723 35.7928 1.8715 -224.233 -3500.19 -58.1055 -1183.49 -11.4966 -113.645 -17.5783 -405.162 -2123.9 -3507.16 0.703038 -0.734878 2.06228 2.94757 2.66241 -2.06833 12.4962 0.316735 4.45623 0.331247 2.83648 -31.5729 -0.2823 -10.7017 -0.428358 -6.40174 -77.7057 2.24794 -22.9804 2.39569 -11.3711 112.236 0.203194 38.7076 3.4041 25.1723 -186.738 2.16506 -63.8762 1.57223 -39.7245 166.585 2.88531 58.2087 1.09324 3.22738 0.960891 21.251 -1017.36 -6.09833 -343.152 -2.10508 -9.73414 -2.05484 -116.886 2195.93 -40.4013 679.197 -12.1547 -41.1763 -12.1049 191.576 3205.24 17.1925 1094.73 0.0937551 75.681 4.63819 381.492 1973.98 3272.79 0.0151568 0.0136814 0.109374 -0.207902 0.062249 -0.0422023 0.269406 -0.0106352 0.118228 -0.200926 0.060465 0.587798 0.0174312 0.25063 -0.674067 0.149577 -4.12113 0.0881759 -1.29849 1.03807 -0.687578 -7.91636 3.48915 -3.07151 1.99443 -1.77524 -4.36607 -2.7511 -1.54392 -2.00264 -0.893765 3.59142 -0.093 1.45183 -0.000316684 -1.77957 -0.0222473 0.648598 18.9403 0.375084 7.49258 0.128912 -14.4702 0.0482753 3.26181 116.461 -1.55783 37.5233 -0.847544 -19.3471 -0.661089 11.682 -226.076 65.4891 -83.7135 22.0623 37.2045 21.5449 -33.4863 42.5572 170.747 -0.0174906 -0.0157879 -0.126297 0.240057 -0.0717803 0.0485614 -0.310888 0.124986 -0.10014 0.379155 -0.0407424 -0.678301 0.0639184 -0.197119 1.13696 -0.0710477 4.75879 -0.419639 1.64015 -1.26929 0.859438 9.14074 -3.87533 3.14866 -2.32509 1.71279 5.03458 3.76747 1.81916 3.61368 0.974451 -4.14441 1.10904 -1.35283 0.389409 3.3626 0.370227 -0.42217 -21.8566 1.37234 -6.66772 0.489619 24.4124 0.391797 -1.77968 -134.481 7.7865 -45.9807 2.68995 23.6706 2.51876 -15.9906 261.042 -72.6961 89.0855 -25.379 -43.3814 -24.9453 31.1936 -49.11 -197.038 0.104389 0.0662947 0.92647 0.784129 -0.880788 -1.05081 1.85546 0.252041 0.630996 0.0301222 0.339936 2.84825 0.63055 0.97974 0.123505 0.538009 -34.9089 1.06211 -11.3764 0.577472 -7.74542 29.8576 0.24143 10.4939 3.93965 5.97217 61.7775 -7.20192 21.0552 -4.35366 12.138 24.7349 2.2504 8.37035 0.791222 0.309798 0.804238 2.8682 91.7777 13.5484 31.264 4.57931 2.70111 4.69701 10.8536 986.51 -19.1343 324.956 -6.14392 -9.10132 -5.58696 104.98 852.676 8.14103 294.97 8.83352 77.8979 4.24294 105.678 293.101 1081.19 0.440186 -0.18005 2.03415 1.79453 1.88475 -2.6415 7.8241 0.31901 2.84093 0.399797 1.85505 -7.73557 0.0364679 -1.79718 0.120337 -0.534367 -76.6456 3.39284 -26.1549 2.86087 -14.9425 68.3311 7.97486 21.6982 3.22372 13.7052 -132.194 1.7516 -43.1014 -0.776258 -25.275 104.302 2.8792 36.8971 1.04916 3.73061 1.02308 13.7176 -249.26 0.775054 -66.3564 0.282211 2.45464 0.265811 -11.1304 2165.97 -61.9975 735.645 -20.9109 -49.994 -20.8022 255.115 1951.4 159.943 630.932 56.2033 67.9942 52.2033 196.914 1235.95 2999.55 -0.619896 0.270855 -2.96014 -2.80172 -0.961008 3.03523 -11.0184 -0.341874 -3.45857 -0.459378 -2.03728 11.6369 -0.00439236 4.30144 0.0103509 2.93704 111.536 -3.21295 39.4336 -3.21324 22.8101 -106.682 -11.5295 -34.6757 -5.09658 -21.1054 67.404 -3.57753 21.3096 -2.74922 13.9745 -146.885 -3.1004 -47.142 -1.03541 -4.33258 -1.07424 -14.5194 374.969 -0.0818109 134.147 -0.0298861 0.418538 -0.0593668 50.9351 -3151.97 57.7332 -1096.38 20.4553 54.8554 20.395 -396.303 -3046.64 -232.171 -1000.26 -80.7557 -107.366 -76.764 -322.666 -1740.54 -4165.45 0.588542 -0.247725 2.77691 2.5818 1.21288 -2.94652 10.4611 0.378069 3.26638 0.304741 1.9756 -10.6431 -0.0863369 -3.77527 -0.31508 -2.4152 -104.632 4.50961 -37.5557 3.16824 -21.3286 98.3084 7.89361 30.9901 2.36377 18.9686 -85.07 1.68648 -29.0126 0.258517 -17.7568 139.455 3.41894 44.6042 1.17408 2.94564 1.11531 13.6953 -342.948 -1.86614 -119.279 -0.653643 -6.94788 -0.683386 -42.7998 2956.87 -82.3351 1039.12 -29.1972 -54.3592 -28.8964 382.629 2807.5 161.955 903.4 54.2494 54.5254 52.1482 278.835 1652.5 3986.76 -0.0106199 -0.0185823 -0.0213724 0.182503 0.0267455 -0.178451 -0.188764 0.00882819 -0.0883392 0.0894515 -0.0511999 -0.798357 -0.0171472 -0.279339 0.335055 -0.143371 0.805299 -0.234816 0.446578 -1.22929 0.287976 6.94926 -2.21485 3.16139 -1.50536 2.16124 -1.8759 6.05393 -0.00155771 1.48907 0.380956 -2.51639 0.0773951 -1.06614 0.00127835 0.790697 0.0199841 -0.505673 -25.7251 -0.369211 -8.86463 -0.125613 7.18409 -0.051848 -3.15354 -22.7574 4.40367 -10.9654 2.37858 23.1185 1.96055 -5.91196 198.457 -41.3429 82.3418 -13.9468 -27.987 -13.2906 38.2152 -29.8184 -150.164 -0.00842103 -0.0225764 0.028921 0.106836 -0.551583 0.240398 -0.14968 0.0741405 -0.0372071 0.155531 -0.0197746 -0.96996 0.0535859 -0.256147 0.494277 -0.175416 -1.08973 -1.3562 -0.381527 -2.00621 -0.392289 4.06805 2.62845 1.39709 1.30216 1.06321 38.6874 0.102264 12.5933 0.188742 7.62669 -1.99537 0.658063 -0.553522 0.230889 1.37885 0.21252 -0.107837 -31.2546 1.15007 -8.98201 0.409592 10.6016 0.32219 -2.02915 30.7953 25.5779 10.6413 8.71077 37.852 8.60689 3.67828 116.176 50.5253 39.567 17.4321 25.1855 17.3059 13.7009 -23.6445 -145.683 0.0592084 0.102786 0.0971742 -1.00611 0.106405 0.941827 1.0524 0.0466234 0.3254 0.021769 0.182424 4.41604 0.175993 1.33956 0.023377 0.765765 -3.66147 -0.217863 -1.14735 0.122707 -0.350909 -38.3102 -0.029214 -12.8642 0.664896 -7.94157 -7.46309 4.51624 -1.76839 4.6671 -0.891229 14.0295 0.420283 4.45879 0.146764 0.217342 0.143597 1.35077 142.296 3.78539 44.6178 1.27384 0.576627 1.27304 13.0628 103.472 4.19633 33.2191 1.22405 -2.12527 1.3377 9.87562 -1094.06 -5.10414 -367.044 -0.132379 8.94799 -1.31418 -124.152 166.245 834.439 -0.201762 -0.279189 -1.10774 1.96294 1.36689 -0.654425 -3.58622 0.055637 -1.21561 0.174353 -0.799592 -11.9949 -0.0704542 -4.24238 0.283929 -2.7682 41.739 1.11095 14.5067 1.43009 7.92985 74.7437 -4.96184 25.8143 -3.45979 16.7651 -95.872 -3.05096 -29.9662 1.79616 -17.4866 -47.8075 0.474257 -16.1428 0.14496 1.46816 0.152351 -5.49082 -386.506 -1.52641 -134.163 -0.505262 5.89705 -0.516362 -48.1759 -1179.53 -21.9769 -405.574 -7.80526 -29.0685 -7.85331 -143.812 2134.54 -85.5939 729.741 -29.0458 -58.6301 -29.5502 255.746 -566.504 -2602.31 0.199416 0.27662 1.08325 -1.95386 -1.21075 0.597685 3.54452 -0.0344962 1.07431 -0.207078 0.660508 11.8846 0.0729968 3.37754 -0.397516 2.03642 -40.8161 -0.494827 -14.2679 -0.648289 -7.66587 -74.3981 4.51329 -26.4477 2.87936 -16.9675 84.9209 2.64351 26.3271 0.398051 14.5393 47.2517 -0.286608 14.825 -0.092274 -1.75995 -0.0808742 4.32048 382.95 1.58091 115.189 0.525112 -8.33897 0.500369 30.1062 1153.45 10.3463 398.152 5.0397 14.2925 4.39322 142.253 -2124.66 77.0951 -740.697 25.3927 47.613 26.0885 -268.477 559.918 2574.35 0.182288 0.254965 0.94461 -1.85464 -0.378172 0.221718 3.24008 -0.0698181 0.955128 -0.0588258 0.510788 10.9541 0.0237564 3.29827 0.0755497 1.75314 -35.5924 -1.1466 -12.2829 -1.58368 -6.42023 -70.6198 7.3603 -24.4004 4.32393 -15.7337 26.5246 3.04074 5.15822 1.00271 0.886172 43.1931 -0.602239 13.3125 -0.186915 -0.449294 -0.187492 3.74157 352.97 0.522136 110.148 0.142582 1.80761 0.185159 31.9372 1005.83 22.4945 344.201 8.36606 31.649 8.22224 120.115 -2016.76 131.747 -689.675 41.5702 75.4817 43.8065 -241.663 511.825 2360.37 0.00865298 0.0241852 -0.0388484 -0.0243192 0.246474 -0.0988793 0.153803 -0.00756178 0.0623682 -0.0921669 0.039288 1.03908 0.0118777 0.395936 -0.424224 0.255659 1.46379 0.259394 0.401608 1.096 0.26121 -0.926013 -2.70722 -0.275482 -1.24186 -0.210521 -17.2874 0.153237 -6.28557 -0.124606 -4.19547 2.05033 -0.0663371 0.783273 -0.00315717 -0.815622 -0.0127894 0.325878 33.4818 0.256273 12.2329 0.0865307 -9.09554 0.0366458 4.78038 -41.366 -4.92362 -12.205 -2.6933 -20.7229 -2.61712 -2.96195 -26.4451 -51.6519 -8.19678 -17.0891 -23.7331 -17.2617 -2.3405 24.2957 153.044 -0.0232197 -0.0391125 -0.0435294 0.417672 -0.0715606 -0.37738 -0.412718 -0.0951109 -0.136019 -0.201661 -0.0790138 -1.68041 -0.0568637 -0.539167 -0.648855 -0.314068 1.64017 1.294 0.535245 1.86498 0.155925 15.9039 2.01329 5.38884 1.38172 3.42289 5.01917 -8.81337 1.51473 -6.13081 0.774071 -5.50191 -0.847601 -1.82332 -0.293246 -1.80158 -0.282826 -0.597981 -54.147 -1.22334 -17.6104 -0.43855 -13.9668 -0.344704 -5.55815 -46.3504 -24.4197 -15.2816 -8.506 -35.2192 -8.00747 -5.06699 454.184 40.2185 153.295 13.7428 27.8467 13.6623 52.2859 -65.1959 -323.179 0.000679693 0.00115133 0.00128907 -0.0121424 0.00145497 0.0111377 0.0120812 0.0492599 0.00758725 0.110111 0.00455155 0.0494649 0.184131 0.0324288 0.471229 0.0276625 -0.0485715 -0.268331 -0.00896766 -0.569734 0.0212042 -0.462351 0.0171889 -0.0984376 0.682341 0.0291482 -0.10205 4.6146 -0.109795 0.326546 -0.0804996 0.161054 0.437854 0.0854171 0.155767 0.978861 0.163535 0.0527155 1.59389 3.9555 0.874071 1.33739 10.1236 1.39559 0.521513 1.37261 5.0565 0.322873 1.52924 10.7361 1.38162 -0.00379265 -13.2039 0.272368 -3.34801 1.10834 12.9461 0.471276 -0.328049 1.90843 9.48195 0.434144 -0.0859458 2.23068 1.62996 1.43627 -2.71545 7.7167 -0.116674 2.73355 0.14904 1.65658 -3.69252 0.0364395 -0.748562 0.285422 -0.417138 -84.0508 -2.25129 -27.7101 0.171151 -15.1644 62.0648 1.6106 18.8089 3.4971 10.7067 -100.738 1.03022 -33.6161 0.734886 -20.4433 102.871 -0.993441 35.7829 -0.350808 1.49962 -0.351426 12.8417 -118.983 0.778802 -29.3266 0.26439 6.0691 0.246757 -3.0489 2375.24 44.522 788.412 14.7381 1.05668 14.1712 259.285 1772.45 38.0316 555.947 5.89825 72.5919 10.4987 162.168 1218.98 3269.32 0.562085 -0.129993 2.98561 2.36991 0.431485 -3.00032 9.99079 -0.0150463 3.29096 -0.0588386 2.07491 -5.58494 0.0660942 -2.26738 -0.640533 -1.33275 -112.496 -0.825832 -36.9552 0.489631 -19.7805 90.2402 -4.88512 28.885 -0.827773 17.5599 -30.2639 -3.2374 -11.2967 -2.54547 -7.37235 133.186 -0.0774353 44.1225 -0.111635 -0.296256 -0.0170997 14.4666 -179.961 1.41379 -68.742 0.491953 -13.8539 0.491623 -28.8608 3179.09 18.3804 1052.73 4.65574 -3.49453 4.37428 344.552 2577.08 -82.2935 837.602 -35.4864 -7.01893 -29.4737 265.39 1578.21 4169.26 0.503574 -0.102343 2.61464 1.98172 0.997603 -2.8454 8.9508 -0.186444 3.11573 0.209709 1.84855 -4.39702 -0.0974929 -1.36009 0.447043 -0.950036 -98.5181 -2.68857 -31.1076 -0.207817 -16.7656 75.4589 -1.51571 23.4492 0.847647 13.9593 -69.9707 2.0135 -23.16 1.47451 -14.7915 119.322 -1.60655 41.0168 -0.607804 2.0668 -0.575896 14.5014 -141.683 -2.09905 -44.9905 -0.739785 9.52912 -0.685577 -13.2774 2784.08 53.1232 898.266 16.3735 8.93323 16.0492 277.986 2154.96 -19.8992 686.991 -12.5609 23.4472 -7.78041 208.582 1413.93 3783.17 0.00827087 0.0251141 -0.126224 -0.241349 2.16275 -1.03481 0.147011 0.00555436 0.0652954 0.0748781 0.0443222 1.07899 -0.00489105 0.46957 0.36149 0.346789 4.75606 -0.18863 1.61596 -0.903393 1.08012 -9.18996 1.98927 -2.8723 0.762903 -1.90919 -151.693 1.68783 -50.5825 2.27936 -30.6693 1.95979 0.0501913 0.799176 0.00728199 0.668797 0.00990728 0.359569 34.7678 -0.103905 13.9578 -0.032294 7.7836 -0.00161519 6.19771 -134.404 3.43442 -45.5164 1.80794 16.7774 1.92494 -15.4936 -262.447 36.7822 -83.9808 11.9816 13.6345 12.3237 -25.7916 23.2228 153.062 -0.000246733 -0.000658091 0.00279953 0.00629084 -0.0498741 0.022644 -0.00438556 -0.0508922 0.00566771 -0.120581 0.00360786 -0.0282738 -0.0378689 0.0181908 -0.422741 0.0134401 -0.105485 1.13698 -0.248257 1.70434 -0.259375 0.239539 -2.27309 0.0837219 -1.04867 -0.00158286 3.49811 -2.73621 -0.880991 -3.12117 -1.56094 -0.0584634 -0.452317 0.0438409 -0.157415 -1.07174 -0.146255 0.0554563 -0.911055 -0.813518 0.289342 -0.29056 -9.08167 -0.224087 0.486838 2.98096 -21.4177 5.01138 -7.3583 -32.104 -7.15202 4.42693 6.84076 -43.2483 2.35756 -14.8028 -19.9421 -14.7945 0.829334 -0.692773 -4.25694 0.00484819 0.0132675 -0.0587912 -0.126901 1.03737 -0.476899 0.0861743 0.0255426 0.0227844 0.0457809 0.00327356 0.570017 0.118288 0.184877 0.196524 0.0819043 2.21522 -0.233075 0.862622 -0.203282 0.657872 -4.83208 -0.125731 -1.65681 1.09145 -1.1219 -72.7597 1.54014 -24.5673 0.799031 -15.0858 1.14878 0.227489 0.330792 0.0799191 0.408822 0.0793872 0.0777592 18.3674 2.54165 6.01631 0.856345 4.23129 0.875189 1.95035 -62.6011 4.3355 -23.2717 1.29091 3.71695 1.34333 -9.42411 -137.995 -2.96738 -46.9473 -1.76695 20.3118 -1.84743 -16.3214 13.6127 84.7882 -0.48204 -0.0903367 -3.04217 -1.46227 1.10726 2.48515 -8.56804 -0.0371769 -2.97093 0.139817 -1.86553 -3.88117 0.0787762 -1.92172 0.40706 -1.24631 114.627 -1.43571 37.5094 -0.654073 20.2656 -55.6794 4.01036 -16.6101 4.7034 -8.67766 -77.662 1.12788 -24.9033 0.58052 -15.3591 -114.22 -0.37867 -39.16 -0.159263 1.04821 -0.0661813 -13.7059 -125.061 1.68806 -55.2047 0.551565 8.67891 0.68674 -27.1676 -3239.32 24.173 -1069.93 8.13073 6.48401 8.48177 -348.613 -1590.1 69.7422 -493.731 24.5217 84.1534 22.4383 -140.686 -1353.47 -4260.38 -0.310992 -0.079021 -1.83169 -0.61402 -1.0236 2.20452 -5.52774 0.108313 -1.66181 -0.0729702 -0.993057 -3.39501 0.0960565 -0.57873 -0.396694 -0.272161 69.017 0.0598374 23.0508 -0.424685 12.3495 -23.3803 -2.58957 -7.15821 -0.116078 -4.15172 71.7938 -0.588101 23.284 -0.690056 14.1772 -73.6898 0.931469 -22.999 0.304823 -0.773911 0.30408 -6.6213 -109.396 2.0598 -24.6111 0.701527 -8.57889 0.637951 -0.258339 -1950.39 -2.8586 -652.989 -2.25329 4.48558 -1.1612 -218.801 -667.696 -52.0777 -210.815 -14.6454 -4.47463 -16.7245 -62.9096 -873.201 -2819 -0.408746 -0.105056 -2.43419 -0.943322 -0.163785 2.27881 -7.26526 -0.0778615 -2.4056 -0.0592504 -1.47136 -4.51358 -0.0516724 -1.39072 -0.0871944 -0.908688 91.7189 -1.17974 29.1328 -0.823272 15.4032 -35.9193 0.928286 -10.2676 1.76924 -5.47625 11.4877 -1.60422 2.42513 -1.55649 1.08677 -96.8524 -0.732906 -32.1961 -0.293847 -0.691398 -0.198534 -10.696 -145.439 -1.11488 -46.0666 -0.359193 -1.94918 -0.309414 -13.9773 -2591.94 19.9251 -839.515 5.52928 10.8385 6.17924 -262.034 -1025.78 13.4093 -309.986 2.39733 30.2049 3.29684 -82.4437 -1147.67 -3709.15 -0.085839 0.51176 0.260179 -4.58814 -10.8866 6.35652 -1.52575 0.311388 -0.556953 -0.23088 -0.351027 21.9869 -0.316256 6.35369 0.347075 3.4773 -9.80341 2.38524 -1.829 -1.07002 -0.479226 -174.704 -4.30313 -60.1446 0.167974 -38.9397 763.572 0.835861 246.654 7.34825 144.513 -20.3396 2.75879 -7.22141 1.16409 -2.0865 1.0226 -2.59331 708.475 -6.77002 215.362 -2.31262 7.82644 -2.31395 58.013 277.04 -44.6914 65.5252 -9.81778 20.6582 -9.74896 5.15664 -4989.22 -102.666 -1702 -42.4909 -13.7241 -36.0259 -593.23 -241.018 1032.53 0.783506 -1.95585 0.0730175 7.10478 11.6669 -4.03102 13.9265 1.25255 4.30222 1.8224 2.31676 -84.0301 0.00438765 -28.6983 0.453721 -18.0133 -2.75126 12.2411 -2.09697 10.6715 -0.946915 270.532 14.919 93.3953 9.38029 62.0964 -818.304 8.84794 -264.745 3.2583 -156.676 185.652 11.2102 58.9695 3.93744 16.5121 3.80968 17.7367 -2707.66 0.00366946 -917.93 0.0272146 8.33006 -0.0219143 -316.354 77.7494 -230.55 48.2252 -78.4171 -200.908 -73.7833 30.4425 7725.86 316.154 2640.53 116.059 204.793 110.707 924.537 2199.92 -210.446 -0.290171 0.242945 -0.929065 -1.42204 -2.50693 1.62299 -5.15765 -0.691578 -2.00096 -0.168108 -1.01931 10.4377 0.0996321 3.80974 0.343219 2.46323 35.0066 -3.50882 11.7516 -1.10866 7.85262 -54.1475 3.02066 -12.3192 -8.62559 -8.8711 175.833 -1.09359 64.5633 0.0483307 40.7744 -68.7561 -6.1753 -25.4621 -2.26888 -1.61103 -2.22317 -10.2704 336.331 2.15152 119.283 0.741486 7.5489 0.68712 44.4982 -989.273 65.227 -332.335 20.3299 19.1038 20.1707 -112.451 -1546.35 51.0813 -407.153 35.6019 -169.465 27.1436 -62.0101 -814.738 -1555.66 0.589434 -0.529493 1.89719 2.457 2.56716 -2.17438 10.4769 0.0517482 3.61995 0.372878 2.36425 -22.7488 0.0740399 -6.77363 -0.251588 -3.90636 -71.485 1.49863 -24.2406 2.7444 -13.4831 93.5561 8.68627 34.7861 6.46721 21.7152 -180.057 2.79716 -59.0527 -0.354549 -34.6721 139.667 0.518924 47.7701 0.155022 3.55155 0.10071 16.6188 -733.024 1.56598 -227.116 0.532946 -5.78805 0.472766 -64.4779 2020.14 -26.4406 683.225 -10.2651 -48.0626 -9.64611 233.115 2671.78 176.482 960.521 64.7464 132.189 62.6184 367.005 1655.01 3037.93 -0.607421 0.54533 -1.95754 -2.54073 -2.55808 2.19531 -10.7966 0.126346 -3.56785 -0.411238 -2.19571 23.4292 -0.0114805 8.00185 0.0590414 5.06014 73.7589 -0.118286 24.1528 -2.64592 13.3758 -96.7443 -9.18837 -34.9304 -6.74805 -21.7352 179.421 -2.88834 59.4014 0.0718638 35.7439 -143.929 1.06204 -47.783 0.465282 -3.89972 0.353649 -15.755 754.949 -0.221364 255.941 -0.0656952 1.6633 -0.225386 88.2448 -2084.4 0.378247 -688.778 2.37772 46.0916 0.861453 -225.393 -2762.83 -186.419 -973.433 -68.3747 -137.845 -66.8109 -360.454 -1705.51 -3131.72 -0.87987 0.860763 -3.02677 -4.19802 -1.63717 2.61219 -15.6393 -0.193904 -4.94196 -0.559049 -3.14914 36.9813 -0.179676 12.4602 0.535568 7.68812 114.047 -3.22908 39.7784 -5.10574 22.3887 -159.85 -11.7794 -57.535 -8.58278 -35.4943 114.829 1.03857 36.5052 0.800018 22.9188 -208.485 -1.81139 -67.2051 -0.515589 -5.32322 -0.501481 -20.872 1191.63 -3.81989 400.329 -1.25405 12.1284 -1.34385 135.239 -3222.92 57.9742 -1110.83 22.7387 90.3818 20.7157 -394.127 -4565 -243.24 -1604.96 -90.695 -178.888 -87.8196 -591.238 -2470.49 -4296.03 -0.0930982 -0.0602983 -0.827649 -0.690679 0.801773 0.930308 -1.65478 0.0472721 -0.528849 -0.306735 -0.314077 -2.59062 -0.0404233 -0.898892 -0.918824 -0.583303 31.1853 0.818649 10.3559 -1.89891 6.93415 -26.2993 -13.4001 -9.10228 -9.44239 -5.21523 -56.2354 -9.90468 -18.8108 -12.408 -11.3174 -22.0597 0.410797 -7.16375 0.0226788 -2.76358 0.124283 -2.26647 -83.4763 -0.871153 -28.6031 -0.290699 -19.7816 -0.0968446 -10.0413 -881.285 -16.2054 -293.929 -8.6018 34.1865 -6.8993 -98.3703 -751.056 -258.243 -257.133 -86.5264 -182.318 -83.4244 -90.3882 -261.4 -968.235 -0.0151598 -0.0137846 -0.109356 0.211588 -0.0620275 0.0405099 -0.269459 0.126681 -0.0492903 0.255323 -0.00278316 -0.592235 0.0670497 -0.0696521 0.626005 0.0118553 4.12048 -0.40462 1.59357 -1.38765 0.936718 8.05674 -3.86495 2.70429 -2.02785 1.54215 4.35054 3.69049 1.93744 2.26196 1.17908 -3.59212 1.12433 -0.839242 0.39015 2.26301 0.342627 -0.0467369 -19.0833 1.4397 -3.62078 0.5132 13.4377 0.373024 0.601301 -116.443 7.51956 -43.0804 2.52896 25.933 2.57826 -17.2757 230.085 -72.6271 77.1696 -23.9143 -37.8272 -24.4407 26.0671 -42.5655 -171.122 -0.0246353 -0.0224017 -0.178291 0.344869 -0.100397 0.0648146 -0.43788 -0.0639785 -0.13093 -0.040625 -0.0445011 -0.962453 -0.213091 -0.223094 -0.0348688 -0.0892029 6.71791 0.0924998 2.14297 -0.178243 1.1587 13.1317 0.0298434 4.6312 1.04716 2.66908 7.04173 -2.03836 2.65267 -2.08484 1.72512 -5.83734 -0.571061 -1.81555 -0.200468 -0.370979 -0.19184 -0.527847 -31.0127 -4.57858 -8.24507 -1.54304 -0.765267 -1.52235 -1.41218 -189.845 -1.91119 -61.6623 -0.579128 3.01588 -0.694123 -19.4706 375.017 2.1271 130.034 -1.10353 21.2085 -0.818122 46.7588 -69.1706 -278.084 -0.165169 -0.253496 -0.739205 2.07202 0.564165 -0.720293 -2.93579 0.111149 -1.01708 0.186365 -0.645399 -10.8911 0.107325 -4.02128 0.620101 -2.67196 27.8528 1.02562 9.67005 0.501197 4.98634 78.8972 -5.07609 25.4518 -2.14203 16.274 -39.5698 -4.19892 -12.216 -0.128949 -6.54742 -39.1368 0.971271 -13.41 0.307165 1.58967 0.307465 -4.71073 -350.938 2.29379 -125.453 0.772698 13.1372 0.75408 -47.3503 -787.109 -20.0211 -270.448 -6.79321 -10.8611 -6.94924 -96.0626 2253.15 -87.2759 736.079 -25.9355 -33.1394 -28.1396 235.22 -463.759 -2214.98 0.166525 0.255275 0.752116 -2.08206 -0.666956 0.768092 2.9599 -0.102133 0.873025 -0.123735 0.484735 10.9675 -0.10996 3.27668 -0.273445 1.75269 -28.3393 -0.514318 -10.1025 -0.247201 -5.43748 -79.2793 4.83595 -25.1671 2.1624 -16.3824 46.7795 3.90733 14.9895 -0.587495 7.78008 39.4581 -0.891011 12.1657 -0.296008 -1.03251 -0.268148 3.40526 353.4 -2.3503 109.732 -0.797163 -5.68917 -0.744881 31.1558 800.857 10.4005 280.137 4.59549 6.10065 3.881 102.53 -2264.06 82.6587 -731.876 23.42 33.4902 25.2385 -228.515 467.566 2232.13 -0.164337 -0.252384 -0.731702 2.06563 0.505005 -0.69184 -2.92102 0.104566 -0.863333 0.0808262 -0.474235 -10.8433 0.106038 -3.39171 0.182843 -1.8403 27.5701 1.00127 9.47407 0.962969 4.95001 78.6539 -7.8923 25.9563 -3.90184 16.7689 -35.4204 -4.33662 -9.22436 -0.579819 -3.23346 -38.9398 0.912849 -12.0217 0.290344 0.652056 0.28221 -3.40404 -349.398 2.26619 -111.758 0.791656 3.74497 0.723093 -34.2964 -779.12 -19.5552 -265.86 -7.13568 -19.5464 -7.0611 -92.1509 2246.2 -140.922 744.907 -44.3449 -66.6674 -45.9816 245.749 -461.425 -2204.38 -0.0245422 -0.0219447 -0.178164 0.335493 -0.103036 0.0700416 -0.436226 -0.007713 -0.199352 -0.220422 -0.106855 -0.94282 0.0156506 -0.507623 -0.947081 -0.350538 6.71313 0.160195 2.0269 0.730257 1.06078 12.7747 3.53318 4.08479 1.8838 2.10358 7.22684 -2.8414 1.72737 -2.92142 1.02744 -5.81528 -0.071005 -2.42117 0.0041893 -1.96885 0.0112307 -1.12432 -30.38 0.335185 -14.2868 0.112495 -20.3608 0.0683838 -7.5109 -189.71 -3.18642 -59.4605 -1.38021 -14.0998 -1.78619 -17.349 364.821 68.7837 118.492 22.021 37.1025 22.6243 37.2815 -68.9092 -275.769 0.113498 0.0718679 1.0048 0.849019 -0.958459 -1.1362 2.01737 -0.487632 0.6549 0.111195 0.347808 3.08769 -0.193322 0.964513 0.799769 0.495992 -37.8604 -4.83597 -13.2058 0.0308647 -9.02519 32.3285 14.4309 10.7048 9.74072 5.69778 67.2252 13.4284 21.8341 14.2436 12.4099 26.8934 -4.32235 8.82385 -1.49462 1.03399 -1.43375 2.84791 99.4932 -4.14955 31.7959 -1.48342 17.2324 -1.14825 9.69636 1069.92 92.0581 368.775 32.4453 1.34694 31.1404 131.381 923.238 278.584 306.863 95.2067 188.582 94.9991 101.239 318.679 1174.82 0.0155511 0.0139033 0.112561 -0.21201 0.0655428 -0.0449855 0.276414 -0.0676215 0.102336 -0.191975 0.0535525 0.597334 -0.214537 0.246007 -0.714644 0.164074 -4.24124 0.0254448 -1.36295 0.339633 -0.648703 -8.0728 -0.053679 -2.57216 -0.14939 -1.10305 -4.5971 -1.86728 -1.65457 -0.373493 -0.787309 3.68484 -0.599413 1.32103 -0.205125 -1.69986 -0.218326 0.510321 19.2476 -4.60797 7.42748 -1.55749 -15.3417 -1.61221 3.17282 119.856 -0.372982 39.1183 -0.0145225 -6.18257 0.0557706 12.5454 -230.543 -1.98033 -74.7052 -2.68689 -3.62613 -1.25318 -23.2858 43.6642 174.734 0.32372 0.0598541 1.83115 0.742857 1.13872 -2.21794 5.75396 -0.24674 2.14077 -0.185915 1.44332 2.57154 -0.0702251 1.44386 -0.26647 1.43272 -68.9967 -3.01914 -21.6973 -1.53282 -11.1288 28.2861 1.54756 10.2399 -0.687932 7.05409 -79.8686 0.956732 -25.9535 0.835562 -14.9766 76.7055 -2.16043 27.5925 -0.707303 -1.52174 -0.730882 10.5474 82.8614 -1.50578 40.2415 -0.505317 -5.68087 -0.52192 21.6962 1949.82 58.6104 627.425 19.7665 32.3922 18.621 195.159 807.795 32.8215 285.125 6.84905 -10.3575 8.74337 105.187 908.936 2858.35 0.529389 0.0337462 3.32485 1.99249 -1.35948 -2.79106 9.40964 -0.333361 3.40787 -0.447178 2.20491 1.44985 -0.135247 0.296973 -0.45382 -0.0424836 -125.279 -3.10066 -38.6583 -2.79534 -19.989 75.8689 -4.94211 25.2736 -4.82374 14.6201 95.3524 -2.38473 30.534 -3.40938 17.3975 125.439 -2.90966 44.2963 -1.05019 -3.76071 -0.971814 16.4376 46.718 -2.90377 11.5806 -0.97618 -9.72439 -0.908238 1.15319 3540.32 61.5582 1125.32 19.599 59.0444 17.8389 340.034 2166.67 -85.0848 723.033 -31.0531 -84.4891 -30.2903 240.709 1486.41 4456.72 -0.388568 -0.0750576 -2.20268 -0.952086 -0.737138 2.29669 -6.90661 0.217737 -2.5101 0.00148147 -1.58623 -3.22473 -0.0393129 -1.27782 -0.580677 -0.753119 82.9959 3.23911 25.0639 1.9791 12.5436 -36.253 1.63162 -12.7803 2.1092 -8.00313 51.702 -2.51066 16.6459 -2.04473 10.1544 -92.0713 1.89618 -32.5909 0.670529 -0.143522 0.670949 -12.1659 -103.909 -0.847985 -39.0179 -0.2489 -12.5283 -0.339226 -16.1233 -2345.43 -63.1059 -735.215 -20.4927 -41.5131 -19.4666 -214.303 -1035.31 26.7602 -358.888 7.60879 36.6449 9.50055 -128.136 -1091.02 -3441.85 0.0312796 0.0522882 0.0619546 -0.573993 0.101595 0.510775 0.55598 0.00856142 0.203425 0.0993972 0.121673 2.24648 -0.012616 0.843533 0.509129 0.520377 -2.33441 -0.233672 -0.794582 -0.849836 -0.325748 -21.8562 -1.74252 -7.18045 -1.31111 -4.50775 -7.12573 6.33298 -2.63177 3.84724 -1.47236 7.41171 0.0792198 2.63567 0.00568129 0.895982 0.00697678 0.988011 72.3873 -0.268591 26.1793 -0.090298 10.9748 -0.0497966 10.089 65.9695 4.46087 22.3676 2.32517 16.1296 2.87024 7.73941 -624.17 -35.77 -206.38 -12.1068 -27.0788 -11.5704 -67.6381 87.8264 433.999 0.00486043 0.00822118 0.00967113 -0.0874596 0.00701499 0.0802888 0.0863918 -0.0978382 0.0506738 -0.136453 0.0371337 0.35321 -0.0581248 0.169997 -0.327209 0.117559 -0.364403 1.29503 -0.25965 2.00417 -0.168238 -3.33024 2.0949 -0.962068 1.51277 -0.538104 -0.492023 -8.79735 -0.896256 -2.10951 -0.596174 1.15168 -0.869027 0.578976 -0.302026 -1.21074 -0.274566 0.322217 11.3813 -1.24824 4.91889 -0.444927 -7.02304 -0.330549 2.38402 10.2979 -24.3888 6.04654 -8.40045 -37.7395 -8.3557 3.76617 -95.1051 39.4888 -28.9327 14.6547 28.4786 13.8209 -7.76753 13.647 67.7644 -0.00579165 -0.0162293 0.0255596 0.0215462 -0.184283 0.0746098 -0.102944 -0.0393676 -0.029685 -0.057955 -0.0103696 -0.697265 -0.17397 -0.2304 -0.238036 -0.123635 -0.963073 0.294099 -0.384194 0.23462 -0.345262 0.820422 0.0698613 0.26586 -0.983785 0.2055 12.9254 0.0373145 4.36751 0.0440266 2.66746 -1.37233 -0.35045 -0.417087 -0.123239 -0.517396 -0.123381 -0.113021 -22.4677 -3.73791 -7.45069 -1.26143 -5.12517 -1.28536 -2.46328 27.216 -5.51659 10.2901 -1.66382 -4.37112 -1.64549 4.2581 23.4297 1.42746 7.67699 1.82724 -18.6505 1.56648 2.48226 -16.2617 -102.577 -11 -0.0921567 -0.16063 -0.162342 1.57119 -0.0864317 -1.44229 -1.63219 -0.144681 -0.613214 -0.257508 -0.339434 -6.73372 0.00205138 -2.54076 -0.371725 -1.49969 6.68142 1.3973 2.25853 1.50582 0.834615 60.2484 1.78512 19.6611 0.604963 11.8864 5.72835 -11.6182 3.02292 -10.2435 1.78298 -21.6808 -1.31782 -7.85912 -0.415597 -2.33487 -0.500374 -3.05297 -211.713 0.00186887 -76.8438 -0.0374128 -7.86888 -0.0951294 -29.884 -206.238 -29.1865 -69.4852 -9.65377 -31.4733 -9.10843 -23.4853 1732.7 53.3469 572.894 14.487 26.3656 15.2988 188.525 -255.993 -1245.14 -0.00520235 -0.0102968 -0.00427467 0.19326 -0.705057 0.312824 -0.0921388 -0.0405506 -0.0550413 -0.124702 -0.0781892 -0.43165 0.386184 -0.173079 0.0950977 -0.149282 0.17593 0.663894 0.216776 1.67637 0.462878 7.41066 -3.3994 2.54435 -2.18896 1.56333 46.7284 -1.67629 14.7722 -1.06764 8.62326 -1.2239 -0.361162 -0.624527 -0.140934 -1.10737 -0.148848 -0.35015 -13.5714 8.09195 -5.13988 2.64268 1.98833 2.70754 -2.16836 -5.43051 -13.6732 -5.06672 -4.59764 -34.5097 -4.65328 -3.95881 213.125 -62.8241 72.8828 -21.7674 -40.1522 -22.6414 25.243 -14.4511 -74.3302 0.0213068 0.0373369 0.0564192 -0.367193 -0.182459 0.369069 0.377365 -0.135439 0.0648766 -0.0530419 0.0409391 1.56519 0.146268 0.566165 0.334814 0.369341 -2.32202 1.29531 -0.586243 0.988704 -0.27663 -14.0803 1.4961 -2.81819 -0.334999 -1.383 12.0927 5.98378 4.41695 3.34049 2.7736 5.01264 -1.19092 1.13606 -0.49507 -0.457112 -0.459748 0.0173241 49.2107 3.0754 17.3499 0.938713 7.03582 0.952427 6.38419 71.6746 -26.5049 20.0601 -8.34601 -20.1769 -8.47074 4.10098 -404.937 24.2158 -99.8235 17.3664 -9.87391 12.65 -9.22776 59.186 288.534 -1.09127 2.16584 0.412574 -1.2674 -2.82846 -3.18141 -19.3275 -1.03106 -7.10363 -1.37835 -4.94595 90.7937 -1.40007 28.9312 -0.669712 17.0575 -16.9801 2.65955 -4.41773 1.31619 -2.00554 -48.5994 -9.09859 -21.5299 -7.73212 -15.4043 187.459 -4.93732 59.5836 -3.69035 35.4017 -256.732 -9.56383 -91.6667 -3.66202 -12.8514 -3.83205 -34.681 2854.61 -28.7915 924.462 -9.01269 -12.9942 -9.03256 290.137 524.131 -53.6296 149.383 -14.9522 -25.8496 -15.97 32.1546 -1397.68 -189.87 -570.841 -82.3373 -160.158 -80.7936 -262.518 -3031.32 -1371.28 1.11333 -2.21149 -0.416738 1.29707 2.84191 3.26668 19.7183 1.49155 7.40173 1.63379 4.96326 -92.7075 1.61778 -29.6187 0.939534 -17.6716 17.1515 -1.10091 6.55699 -1.16255 3.27548 49.7369 9.29466 20.991 7.49248 14.7246 -188.35 5.81463 -60.2206 4.83786 -35.5075 261.923 13.6505 94.8881 5.22508 15.1265 5.33331 36.8277 -2914.78 33.3431 -945.576 10.3305 18.6277 10.3745 -297.84 -529.422 21.5444 -193.995 6.98675 22.6754 6.95633 -76.2747 1430.39 193.99 564.207 80.2911 155.842 78.6761 250.581 3092.61 1392.88 -1.52727 3.08761 0.486449 -2.02123 -2.53213 -4.99055 -27.0494 -1.91875 -9.39675 -1.85162 -6.41831 129.435 -1.96739 42.2968 -0.992097 25.3354 -20.0205 2.84288 -6.95674 2.46364 -4.01914 -77.5052 -14.5722 -30.4772 -10.944 -21.5285 167.82 -3.38771 49.6344 -2.92478 29.1466 -359.305 -17.5979 -123.464 -6.57092 -17.3003 -6.65809 -43.4818 4069.52 -40.4468 1339.97 -12.6528 -19.3075 -12.7448 435.935 617.982 -57.2053 212.101 -17.2091 -49.2409 -18.3053 74.8994 -2228.99 -303.988 -836.39 -135.576 -228.823 -125.848 -344.873 -4242.43 -1733.58 -1.75474e-05 -1.49746e-05 -0.000130483 0.000254357 -9.36081e-05 5.79205e-05 -0.000310782 0.217459 0.0045373 0.480463 -0.0757675 -0.00062775 -0.00686256 -0.0302194 0.6833 -0.0851592 0.00537023 -0.559206 0.12489 -1.08844 0.363449 0.00975346 -4.73208 -0.401258 -4.23947 -0.039106 0.00620397 7.3165 -0.645014 5.80595 -0.66624 -0.0041282 1.9257 0.0397176 0.643655 4.25473 0.740751 0.0525353 -0.0197368 -0.143846 -0.635611 0.00971827 14.3223 0.0721974 -0.657853 -0.165765 11.5071 -2.58851 3.9446 22.3977 3.61614 -2.61576 0.280502 -90.7241 -7.66151 -31.8984 -81.2801 -32.5437 -8.12365 -0.0487431 -0.185767 -0.0759445 -0.0688043 -0.571255 1.11431 -0.333762 0.163403 -1.34505 -0.0879989 -0.573684 -0.233856 -0.214451 -2.88433 0.490839 -1.18545 0.400586 -0.439799 23.5109 -0.0177511 7.94852 1.6088 4.4825 42.7288 5.37321 15.6763 4.22531 9.08194 22.1204 -5.58524 7.19205 -3.40607 4.7469 -17.8667 -0.809428 -7.08179 -0.318817 -2.11583 -0.337222 -3.14494 -90.6853 10.2706 -34.9515 3.3826 8.36331 3.51485 -14.9002 -725.72 -1.15682 -244.53 -0.44979 -34.8168 -0.868809 -83.3552 1228.85 116.58 439.519 40.2873 91.4837 42.7103 167.421 -210.958 -817.124 -0.129965 -0.0903619 -1.14328 -0.835706 1.27011 1.16353 -2.30182 -0.587636 -0.845201 -0.333589 -0.478082 -3.78805 0.379158 -1.60033 -0.114343 -1.03587 47.0535 -4.49511 14.9056 -1.08661 9.49384 -32.0456 8.964 -12.6881 0.614165 -7.83955 -84.1782 -13.6679 -30.179 -7.56083 -18.2352 -30.5757 -5.25542 -10.9099 -2.00677 -3.03097 -1.91999 -4.11163 -119.099 7.92418 -46.8131 2.43163 -2.44021 2.54858 -20.4523 -1452.42 89.4553 -468.768 29.0986 18.9372 30.1575 -146.083 -921.607 161.695 -347.483 77.7115 3.92094 59.719 -145.53 -361.017 -1308.34 0.335518 0.28716 2.35801 -0.614261 -2.81325 -0.521588 5.94237 -0.0268407 1.92804 -0.179848 1.06019 12.038 -0.296944 4.44037 -0.422007 2.69989 -97.0476 1.47342 -34.1083 1.80449 -20.2816 -23.5542 -4.79472 -8.04514 -2.38056 -5.15546 186.451 3.55126 60.4603 3.43113 35.4408 78.934 -0.104472 25.9163 0.0013858 -1.39421 -0.0694543 8.42533 378.481 -6.15053 135.241 -1.94747 -8.70711 -2.05895 51.1345 2995.61 -24.0374 1036.09 -9.31765 -30.0725 -9.08174 370.846 -677.4 -99.4036 -230.849 -37.6789 -51.4151 -35.3991 -81.3683 932.001 3554.73 0.173294 0.160257 1.08188 -0.664086 0.731738 -1.15156 3.06922 -0.0901435 1.02397 -0.139105 0.70028 6.71809 0.221946 2.55202 -0.0699646 1.87134 -44.5265 -0.167796 -15.7809 0.79338 -9.31752 -25.4648 3.90652 -7.8389 2.38 -4.87279 -48.4967 2.09433 -15.6971 2.17515 -9.39482 40.7692 -0.72946 13.635 -0.20461 -1.12935 -0.283432 4.58721 211.221 4.69311 77.0249 1.39012 -1.38929 1.38249 30.2307 1374.42 6.33561 478.078 0.404655 -13.0868 1.05524 173.026 -732.347 66.8172 -233.109 19.4449 39.3899 21.455 -68.4855 481.377 1875.26 -0.305919 -0.288196 -1.94547 0.859422 1.36983 0.522596 -5.41814 0.13252 -1.44645 -0.0307682 -0.797553 -12.0814 0.21196 -3.46417 -0.179623 -1.8451 80.0687 1.37004 27.9415 -0.0999681 16.5657 32.9551 -0.95447 10.3117 0.534376 6.81158 -90.7869 -10.8118 -31.5257 -8.7081 -18.5048 -71.9706 1.05207 -20.8716 0.307302 -0.453395 0.41679 -4.90011 -379.848 4.36898 -114.932 1.41913 -3.9038 1.45615 -30.1865 -2471.51 -33.3767 -850.716 -8.82586 -3.76825 -9.69531 -302.181 947.762 -7.84086 304.879 -9.94767 18.3227 -4.74383 94.7332 -849.781 -3327.83 -0.00247325 -0.00723503 0.0345529 0.0683429 -0.593137 0.278394 -0.0438038 -0.0876625 -0.0253302 -0.15221 -0.0306172 -0.303299 0.00566091 -0.104795 -0.259795 -0.0879071 -1.42208 1.42533 -0.388623 1.59089 -0.0620513 2.62065 -2.98786 0.774767 -3.37549 0.379568 39.3108 -5.06068 12.3173 -2.99515 7.31415 -0.581857 -0.777278 -0.289494 -0.257293 -1.34936 -0.287214 -0.159608 -9.5359 0.116802 -3.25901 0.00186389 -5.44889 -0.0343868 -1.15047 43.8958 -29.2388 12.8943 -9.20933 -32.6344 -9.24551 3.11565 75.3678 -56.454 23.3772 -20.1508 -64.0752 -22.1392 6.71351 -6.87019 -43.0294 0.00244903 0.0071627 -0.0341988 -0.0676594 0.587094 -0.275536 0.0433747 0.028791 0.0184572 0.0949409 0.0190657 0.300266 -0.281106 0.079496 -0.0450108 0.0460513 1.40751 -0.633709 0.534824 -1.45427 0.292484 -2.59444 3.87483 -0.869775 2.53204 -0.53255 -38.9102 3.49762 -11.228 2.38712 -6.22643 0.576158 0.255931 0.227992 0.0976369 0.842199 0.104803 0.101266 9.44056 -5.89028 2.71811 -1.91139 -0.939996 -1.95643 0.620399 -43.446 12.9495 -15.8527 4.38988 29.824 4.3159 -6.18935 -74.614 73.4679 -25.1135 25.9096 47.9105 26.5087 -8.4309 6.80289 42.6031 -0.00583251 -0.0182455 0.0937281 0.172671 -1.58258 0.759684 -0.1033 -0.0630108 -0.0149773 -0.0388828 0.00740952 -0.764865 0.0822077 -0.160337 0.199075 -0.0127868 -3.85752 1.14654 -1.34896 1.12744 -0.840286 6.62117 -1.28066 2.5578 -2.36458 1.70928 104.887 1.99495 34.348 1.09556 20.9725 -1.37216 -0.560308 -0.286348 -0.216534 -0.347776 -0.193805 0.0215805 -24.0478 1.71844 -6.04007 0.514654 4.16391 0.481676 -0.663184 119.072 -23.3441 41.0432 -7.50667 -22.92 -7.91677 14.55 190.42 -22.4525 70.5731 -12.5366 -43.7127 -10.3949 28.3793 -16.2015 -105.364 -0.394173 0.138451 -1.83309 -1.53296 -1.86771 2.46769 -6.9812 -0.0105932 -2.49289 -0.15556 -1.66589 5.80399 -0.0565626 1.37818 -0.291461 0.390425 75.4438 -1.32847 23.8462 -1.90716 13.286 -58.7824 -0.890829 -19.3347 -1.27384 -11.9217 123.784 0.507947 41.2492 0.299808 25.0993 -92.7331 -0.250313 -32.4643 -0.0458585 -1.61069 -0.0786826 -11.8034 182.481 -1.15012 49.2186 -0.395169 -6.04244 -0.448457 8.42483 -2328.75 22.4533 -750.515 7.42361 33.7572 8.3332 -232.927 -1690.53 -35.7356 -561.868 -5.99922 -38.8306 -9.44678 -184.813 -1094.93 -2611.97 -0.66947 0.29025 -3.34489 -3.21832 -0.27265 3.23185 -11.857 -0.602249 -4.09821 -0.302274 -2.45376 12.1675 0.0891759 3.79152 0.0337169 2.26827 137.664 -5.9621 44.1771 -4.46824 24.7264 -123.408 8.20075 -38.5857 2.79694 -23.3843 18.0701 4.97343 9.76924 3.24227 6.92387 -157.5 -5.59903 -53.9357 -2.00966 -3.07273 -1.93433 -19.025 382.554 1.94348 122.095 0.758633 0.846533 0.778191 36.9504 -4249.33 113.777 -1383.16 36.3775 81.9328 38.1712 -438.98 -3549.12 118.065 -1141.14 51.1553 23.378 46.0669 -348.037 -1859.65 -4255.07 -0.53011 0.182826 -2.48732 -2.16926 -1.46123 2.75686 -9.38878 -0.218505 -2.75432 -0.288211 -1.66309 7.66421 -0.167075 3.25561 0.151652 2.33014 102.369 -1.9967 33.5403 -3.14389 18.424 -83.1817 1.37484 -26.4365 0.235624 -15.5944 96.8443 -1.58232 33.6549 -0.645448 21.6788 -124.714 -2.14545 -38.362 -0.628639 -2.86577 -0.563221 -10.6473 240.968 -3.45515 95.0868 -1.19352 3.26675 -1.1558 41.8871 -3159.87 34.4611 -1042.73 11.1078 57.2478 11.952 -340.995 -2392.24 -0.0400603 -777.381 -1.19919 -15.8701 2.54477 -241.979 -1472.54 -3523.83 0.00678428 0.0187386 -0.0262478 -0.0628654 0.359619 -0.153587 0.120157 0.132864 0.0591397 0.200999 0.0701967 0.78554 -0.00323355 0.276991 0.298782 0.215459 1.08027 -1.74033 0.282311 -1.87907 -0.0471896 -2.41061 3.3647 -0.810767 3.35666 -0.407814 -23.8341 0.26115 -7.23152 0.259489 -4.19115 1.59607 1.17927 0.702513 0.387966 1.78396 0.431348 0.343842 24.6979 -0.0629787 8.55759 0.0309474 6.27163 0.0759498 3.09442 -33.3451 35.7431 -9.52954 11.3598 38.5894 11.3607 -2.09362 -69.3273 63.7457 -23.3843 22.4747 63.7657 24.104 -8.06591 18.8454 114.392 0.0502748 0.0857436 0.0917353 -0.88637 0.110663 0.810059 0.890417 0.0564781 0.333832 0.13746 0.184688 3.59444 -0.425175 1.29161 -0.37484 0.742342 -3.7755 -0.682078 -1.2883 -2.24255 -0.485929 -33.9884 -3.40632 -11.8633 -1.72804 -7.62226 -7.33432 11.3336 -3.05758 6.78837 -1.92633 11.8276 0.520104 4.28125 0.1954 1.24701 0.203202 1.66415 113.012 -8.8899 39.6641 -2.89725 -7.8155 -2.99859 14.5835 116.54 14.2804 39.5125 4.83717 46.4224 5.24947 13.6006 -977.48 -76.0956 -337.987 -27.9596 -41.4618 -27.0962 -120.785 139.653 673.071 -0.0149286 -0.02584 -0.0295761 0.25911 0.0190556 -0.248706 -0.264402 -0.132485 -0.0741002 -0.106368 -0.0347893 -1.08323 0.144136 -0.21747 0.173896 -0.102713 1.21725 1.3332 0.24477 1.60428 -3.59333e-05 9.93575 1.81406 3.99463 0.041621 2.63261 -1.26293 9.19626 -1.45618 5.77093 -0.945831 -3.51211 -1.17915 -1.04964 -0.455392 -0.950775 -0.417516 -0.271066 -34.0575 3.01453 -8.35284 0.897705 3.63249 0.812508 -0.734375 -37.5733 -27.5137 -9.22872 -8.9186 -33.1019 -9.67106 -0.857413 285.744 37.9339 108.901 18.9356 3.23322 16.1056 46.5614 -41.4687 -201.109 0.228192 0.266076 1.38101 -1.4107 -0.69841 -0.262052 4.04152 -0.0155175 1.45902 -0.0708297 0.993424 11.1541 0.211635 4.32519 0.129116 3.01112 -56.8376 -0.57965 -18.2563 -0.832246 -9.85742 -54.094 2.5199 -16.8595 2.1726 -10.567 46.2878 9.89606 17.8564 4.90687 11.9526 53.6845 -0.0468122 18.9344 -0.0410235 -0.492275 -0.0308524 6.95662 350.692 4.50408 129.731 1.52699 2.83449 1.63702 52.0104 1754.43 15.6079 571.412 5.1715 21.2614 4.13626 181.108 -1555.7 31.1456 -499.166 9.36891 28.3965 12.2957 -151.448 633.872 2650.3 -0.263957 -0.2974 -1.72685 1.42859 2.26545 -0.156841 -4.67495 0.115004 -1.61552 0.25628 -1.08977 -12.4672 -0.239354 -4.602 0.28748 -2.96206 71.0712 0.996333 23.3227 0.911977 13.2889 54.7801 -2.42009 16.798 -1.56959 11.2988 -150.145 -12.0789 -50.9989 -5.16725 -30.9929 -62.0986 0.913619 -21.2629 0.270285 2.11338 0.356246 -7.43312 -391.978 -5.09311 -140.133 -1.52691 5.88244 -1.5559 -53.241 -2193.78 -25.104 -724.685 -6.80299 -23.9377 -6.77977 -237.052 1575.43 -29.0143 500.217 -6.38682 -16.6669 -9.47784 148.289 -733.22 -3031.57 -0.223347 -0.260613 -1.34614 1.39487 0.557523 0.318901 -3.95571 0.177518 -1.20823 0.0647179 -0.551384 -10.9251 -0.256521 -3.15749 0.15395 -1.44971 55.4026 1.81217 17.6677 1.90065 9.27368 53.487 -9.63717 19.3417 -4.24784 12.264 -36.9504 -9.77486 -12.2933 -5.69701 -6.82422 -52.5447 1.48333 -16.5858 0.495308 0.441017 0.546088 -4.82519 -343.492 -5.44351 -104.453 -1.80337 3.10132 -1.76993 -28.0336 -1710.13 -40.8782 -554.358 -13.1943 -43.1429 -13.0349 -174.136 1538.24 -167.796 544.782 -55.3521 -68.3334 -56.2581 202.723 -620.414 -2594.65 -0.1346 -0.084911 -1.18388 -0.990883 1.14579 1.3233 -2.38391 -0.838566 -0.711572 -0.0678691 -0.411176 -3.55954 0.0156675 -1.24529 0.599051 -0.740394 48.7244 -5.92064 16.4495 -1.47276 10.611 -37.996 18.3645 -12.8759 6.30918 -6.90292 -75.9387 26.5777 -25.4516 16.0149 -15.0229 -31.6661 -7.47937 -9.84873 -2.43419 -0.680621 -2.4862 -2.80661 -111.914 0.306657 -38.571 -0.0596286 12.5155 -0.150103 -13.6959 -1503.99 118.682 -506.292 37.6503 26.7618 39.3674 -171.84 -1092.74 340.04 -370.436 121.132 111.652 112.26 -128.739 -373.892 -1326.48 0.00381798 0.0033237 0.0278207 -0.0512651 0.017332 -0.0122525 0.0676202 -0.069188 -0.0106181 -0.233618 0.00892056 0.139332 0.507158 0.0228215 -0.377645 0.0355527 -1.145 0.233523 -0.455463 0.790096 -0.216033 -1.96579 6.46698 -0.161729 2.51972 0.0145621 -1.14869 -5.17803 0.387609 -3.1786 0.571823 0.898217 -0.611179 0.00659481 -0.231311 -2.06655 -0.267165 -0.176824 4.3807 10.6311 0.966432 3.4464 -7.914 3.47009 -0.0564212 35.3432 -4.73136 13.3156 -1.7991 -16.1755 -1.4519 5.53403 -56.5346 123.366 -9.49382 46.886 47.8283 43.6331 2.71941 10.6056 40.6347 0.0426161 0.0372343 0.314449 -0.578908 0.188596 -0.127543 0.754774 0.179186 0.200967 0.0358004 0.0541114 1.56089 -0.148687 0.254812 -0.583094 0.113341 -12.9416 -0.236741 -4.18081 -0.472992 -2.37064 -22.1986 -2.14341 -7.76092 -1.49702 -4.14503 -12.4994 -4.34975 -4.63239 -2.44006 -2.8268 10.0259 1.60371 2.90281 0.635453 0.342235 0.566919 0.673026 49.0754 -3.10701 10.8088 -0.946446 -12.204 -0.952688 -0.170803 399.474 5.70957 130.6 2.21206 10.6749 1.89965 41.7717 -638.413 -48.1404 -220.991 -23.534 -34.1429 -19.9427 -79.8791 118.379 454.007 -0.589434 0.529493 -1.89719 -2.457 -2.56716 2.17438 -10.4395 0.284221 -3.86581 -0.0718398 -2.54693 22.1968 -0.0891795 7.06114 0.689781 4.11669 78.0817 1.65129 24.55 -1.25941 13.3936 -94.2151 -9.61313 -29.98 -7.16236 -18.9723 170.141 -8.06361 58.4131 -4.67102 35.9167 -138.67 2.28289 -49.7683 1.02488 -0.984782 0.797757 -18.9216 697.88 -1.73366 225.76 -0.585611 14.7131 -0.551908 70.6 -2410.18 -39.0356 -774.083 -10.8506 20.2357 -12.1692 -238.336 -2709.55 -214.212 -881.201 -64.422 -160.415 -64.1518 -274.226 -1637.33 -2845.8 0.607421 -0.54533 1.95754 2.54073 2.55808 -2.19531 10.758 -0.0392422 3.7409 0.435149 2.41905 -22.8607 0.482219 -7.67246 0.134414 -4.72882 -80.5655 -0.465234 -26.9216 2.22798 -14.5861 97.4257 10.7293 30.8215 8.29836 19.2373 -169.539 8.55117 -58.3936 5.02731 -36.2364 142.902 -0.106336 49.1362 -0.321035 4.21271 -0.109117 17.4139 -718.754 9.96787 -240.899 3.14674 2.55469 3.3518 -81.2476 2486.85 14.7895 831.44 2.94148 -39.9865 4.42435 279.043 2801.88 236.631 907.776 69.6191 182.982 69.7278 280.563 1687.29 2933.69 0.87987 -0.860763 3.02677 4.19802 1.63717 -2.61219 15.5834 0.318598 5.11768 0.468459 3.29191 -36.0839 0.0492588 -13.05 0.107388 -8.20153 -124.572 3.34054 -40.0021 4.17978 -21.4471 160.976 11.2408 49.7401 10.0683 30.8188 -108.505 11.1461 -40.1476 5.60683 -26.762 206.998 3.17069 68.5087 0.775811 4.66881 0.993197 22.3245 -1134.5 0.812088 -399.937 0.391037 1.83627 0.335739 -148.157 3845.2 -60.6776 1252.16 -21.8133 -76.9494 -20.6303 397.224 4629.53 266.607 1477.17 69.6888 232.492 74.2994 441.151 2444.1 4016.69 1.38887 -3.45701 -1.53898 7.35503 14.3109 -0.768692 24.5982 2.00391 9.14755 2.06103 6.46778 -144.921 1.70468 -47.1454 0.138653 -27.8017 63.3389 5.96354 21.3787 4.6482 11.2708 282.033 8.29683 98.1643 14.6602 64.6613 -948.472 -8.53622 -314.135 -6.79832 -190.032 326.745 18.2971 117.61 6.18491 19.0728 6.76147 44.9389 -4556.4 34.8456 -1495.85 11.1466 1.24098 11.316 -483.285 -1955.11 -126.82 -658.054 -45.3273 -100.26 -43.6153 -222.527 8111.05 248.583 2799.3 87.6418 350.203 95.2904 992.561 3857.99 -557.725 -0.699054 2.97256 4.34382 -4.61646 -12.7361 -1.40312 -12.381 -1.12981 -4.80664 -1.69289 -3.59508 124.612 -0.400356 40.6892 0.186188 23.7749 -178.776 5.00919 -59.8704 2.49396 -34.849 -177.021 -3.85431 -65.9785 -3.3533 -45.7305 844.095 -10.1887 268.804 -10.7587 157.829 -164.459 -10.2826 -60.9889 -3.84838 -15.4048 -4.08269 -24.5191 3917.89 -7.6305 1289.38 -2.08477 5.33447 -2.08256 419.012 5518.36 -91.5063 1847.67 -26.2005 -38.3145 -28.1795 621.402 -5090.98 -130.079 -1840.69 -41.3507 -107.68 -51.8965 -717.613 -1941.83 4332.67 1.04187 -2.65784 -1.57078 4.68499 3.32854 1.9372 18.4525 2.54775 6.56773 2.00239 4.66764 -111.419 1.31272 -34.6653 0.416872 -20.4171 64.648 2.25294 21.0246 -0.172199 10.357 179.649 -9.49975 66.4744 -1.19148 41.0596 -220.602 2.18941 -57.504 4.15454 -32.1566 245.109 22.9753 85.619 8.92565 18.3484 8.58821 31.1849 -3503.08 26.8345 -1116.9 8.22985 7.45751 8.25271 -338.209 -1995.52 -50.5468 -655.275 -19.5164 -1.15993 -21.353 -210.996 5166.56 -125.121 1858.74 -9.66514 21.1876 -9.91417 720.205 2894.09 -630.571 0.341665 0.280467 2.44402 -0.491321 -3.00064 -0.630979 6.05124 -0.452514 2.16382 -0.343773 1.27267 11.7574 -0.122647 4.41411 -0.622046 2.71423 -100.587 -4.22137 -32.4415 -2.21296 -18.6342 -18.84 -2.40095 -6.21091 -1.76223 -4.56963 198.87 -7.79686 68.3745 -4.56163 42.851 80.3802 -3.87158 28.1664 -1.32448 -2.84222 -1.34483 10.3556 369.66 -2.49892 133.708 -0.90153 -12.9032 -0.933868 51.6852 3104.87 93.3804 1013.98 30.8715 52.8572 30.4057 323.634 -541.823 -52.0123 -180.351 -12.9025 -38.4045 -16.2575 -59.2223 949.076 3580.56 0.195029 0.179997 1.20491 -0.687283 0.598116 -1.14558 3.45416 -0.314222 1.2674 -0.168886 0.748499 7.54563 0.277334 2.37463 0.274409 1.63511 -49.59 -3.17474 -16.0243 -1.48732 -9.036 -26.3543 6.09306 -10.9178 3.4988 -6.65909 -39.6407 2.03722 -10.9927 1.2201 -5.62588 45.8825 -2.70516 16.3635 -0.851383 -1.38022 -0.935917 6.20654 237.239 5.85912 76.2057 1.74113 5.83844 1.82896 23.5618 1530.72 68.5411 500.523 22.3742 34.2144 22.6609 160.268 -757.929 108.457 -295.033 32.684 60.6224 35.018 -127.992 541.75 2109.27 0.291775 0.274025 1.82007 -0.832284 -0.872366 -0.674742 5.16764 -0.298933 1.47382 0.0246688 0.822596 11.4874 -0.145718 3.26377 0.448683 1.83949 -74.9076 -3.83218 -24.264 -1.9811 -13.8319 -31.9144 -1.56603 -9.34869 -1.02023 -5.8348 57.817 8.17872 21.0852 5.31751 13.3279 68.6431 -2.53136 20.7412 -0.816279 0.391017 -0.885988 5.51049 361.17 -2.98414 108.65 -1.01488 9.53658 -1.04432 28.102 2312.2 83.7092 757.266 27.1776 46.2174 27.1543 243.515 -917.833 -40.154 -283.031 -12.2265 -27.3829 -13.5636 -79.6289 810.493 3171.19 -0.0197329 -0.0334086 -0.0361173 0.351012 -0.0548981 -0.320352 -0.34949 -0.167517 -0.123186 -0.170811 -0.0738126 -1.40052 0.00902757 -0.454071 -0.229375 -0.277931 1.48646 1.63482 0.52812 1.78964 0.296495 13.4598 2.71613 4.46662 0.814048 2.78423 3.63843 -17.6474 0.846874 -6.19003 0.405478 -4.64236 -1.49128 -1.61094 -0.489603 -1.52429 -0.518569 -0.573963 -44.0332 0.180667 -14.4236 -0.00212214 -4.82389 -0.0555955 -4.64582 -45.8832 -33.7379 -15.9867 -10.7882 -36.9359 -10.9192 -5.782 387.092 56.3475 129.411 21.6248 18.9065 18.499 43.3547 -54.814 -263.373 0.0101138 0.0171681 0.0186717 -0.179434 0.0232999 0.164961 0.179125 0.0549557 0.0671569 0.117125 0.036568 0.7197 -0.434282 0.198868 0.143228 0.109289 -0.768462 -0.714079 -0.24855 -0.94018 -0.0903627 -6.88052 -3.4904 -2.543 -2.22574 -1.55825 -1.54423 12.1363 0.084822 6.9546 0.265214 2.37937 0.490676 0.861257 0.186611 1.04319 0.202375 0.328056 22.6278 -9.09834 6.68948 -2.9506 3.01038 -2.97562 1.67022 23.7204 14.7443 7.76104 5.06836 19.4032 4.53345 2.51584 -197.878 -69.1045 -71.1329 -26.8603 -44.3601 -24.262 -27.1116 28.094 135.136 -0.00955669 -0.0267085 0.0429679 0.0268965 -0.273783 0.110126 -0.169259 0.0988267 -0.0429536 0.0611279 -0.00728421 -1.11964 -0.120646 -0.353207 -0.252411 -0.166982 -1.76841 -1.50859 -0.615127 -1.4289 -0.494235 1.03136 1.90353 0.398663 2.60435 0.331223 18.1452 -0.0024607 6.30849 0.0493969 3.82791 -2.24831 0.871366 -0.632243 0.338259 0.535667 0.312717 -0.130259 -35.2023 -2.53563 -11.3255 -0.773766 -5.30352 -0.730849 -3.49071 54.5861 31.1586 18.748 10.0173 29.533 10.4993 6.61202 29.6612 36.8233 10.9976 17.3147 50.1855 15.7351 4.40596 -26.5465 -162.164 -0.160502 -0.207609 -0.878382 1.43891 -0.502926 0.465057 -2.84265 0.160659 -1.03376 0.101959 -0.635361 -8.70313 -0.270552 -2.98083 -0.30295 -2.11928 36.1511 0.872618 12.9678 0.43964 7.6469 55.1757 -7.98978 19.6829 -5.26738 12.2271 33.3319 2.32297 11.9159 1.81397 7.24114 -37.7596 1.35899 -13.3845 0.533247 0.807975 0.432338 -4.9975 -273.632 -5.72404 -92.9668 -1.92238 -6.44997 -1.92837 -32.1983 -1115.89 -20.2974 -391.347 -6.9619 -11.6772 -6.97503 -143.548 1586.81 -135.675 556.816 -48.0305 -87.467 -45.5642 206.177 -445.841 -1931.39 -0.242997 -0.302135 -1.54282 1.76697 2.64582 -0.740788 -4.30372 0.0722565 -1.38805 0.0292744 -0.744702 -12.6658 -0.472054 -4.34562 -0.264 -2.56951 63.4972 0.85914 22.4577 0.564818 13.5027 67.7555 -0.686612 21.4116 0.050729 13.0795 -175.355 8.41471 -57.7919 4.71778 -34.4683 -57.1675 0.543387 -18.6961 0.301952 0.115526 0.218513 -6.05411 -398.219 -9.97181 -135.454 -3.16798 -5.67909 -3.33372 -46.9009 -1959.99 -21.7905 -680.803 -6.17923 -16.2427 -7.78349 -245.794 1948.59 8.3394 630.87 -7.12831 17.5793 1.7512 198.448 -674.996 -2884.04 0.22911 0.295629 1.32904 -1.81198 -1.47977 0.514077 4.05777 -0.0292532 1.09632 0.0480995 0.524141 12.393 0.359489 3.60498 0.220683 1.82084 -54.6987 -0.475079 -19.107 -0.822147 -11.4082 -69.4813 2.9803 -22.3339 1.84028 -14.0996 98.0735 3.38331 33.2205 0.397743 19.6656 53.9004 -0.168084 15.7466 -0.170817 0.561446 -0.124312 3.77403 389.645 7.61073 118.975 2.56198 4.76801 2.54078 32.062 1688.41 13.3175 581.553 4.46251 20.898 5.36774 206.923 -1998.23 35.0893 -654.166 19.2407 18.2537 11.4322 -210.491 636.421 2754.6 -0.00219812 -0.0020209 -0.0159915 0.0344706 -0.0101639 0.00499414 -0.038931 0.213866 -0.0278542 0.303992 -0.0512417 -0.0847179 -0.00696036 0.0069264 0.45612 -0.0181166 0.658154 -0.605542 0.251521 -1.14466 0.312604 1.3218 -4.8463 0.83553 -2.59558 0.677307 0.673625 7.52458 0.0160371 3.07958 -0.0282919 -0.51713 1.89302 -0.304595 0.612433 2.6907 0.654561 -0.190576 -2.66358 -0.14641 -0.151588 0.00624947 9.55949 0.0807278 0.437997 -20.3155 12.4184 -7.44231 4.04151 23.5072 4.02604 -2.93834 38.0138 -92.4977 20.3181 -32.5155 -49.4406 -32.7471 12.0394 -6.10594 -23.7475 -0.00201163 -0.00148942 -0.0179538 -0.0128133 0.0205396 0.0181558 -0.0356279 0.256449 0.00181566 -0.155501 0.0342728 -0.0624379 -1.45682 0.252813 -1.16263 0.208673 0.738916 2.38629 0.691011 -1.27838 0.57284 -0.491335 -26.4943 0.978233 -15.3329 0.595235 -1.36128 -18.7891 1.05175 -12.1246 0.658418 -0.473255 2.27018 -0.036938 0.828379 -1.37823 0.802467 0.054889 -1.96309 -30.5359 5.08035 -9.92937 -24.37 -10.0967 5.60418 -22.8084 -49.1536 -16.7644 -17.4816 26.2531 -17.0395 -11.7797 -14.1304 -508.125 17.1576 -178.573 -294.095 -170.924 22.8351 -5.58789 -20.5491 0.0662564 0.0626065 0.495691 -1.06694 0.271482 -0.0959222 1.17347 0.14971 0.29791 0.133712 0.0512758 2.62452 -0.140884 0.605459 -0.246734 0.167091 -20.4009 -0.655496 -6.76909 -1.07602 -3.74835 -40.9126 -2.07699 -13.7837 -1.95508 -7.41995 -17.9928 -3.83699 -6.63348 -2.31241 -4.27311 15.5875 1.35206 4.38434 0.503006 1.22327 0.446667 0.893305 82.5165 -2.93696 21.8844 -0.827427 -5.14149 -0.703316 3.43625 629.723 14.8097 209.55 4.69633 23.6268 5.36419 69.6818 -1176.62 -52.8063 -397.325 -25.8199 -47.5119 -22.1015 -134.992 184.047 721.365 0.185531 0.266618 0.94218 -1.99182 -0.793087 0.567086 3.28594 -0.238031 1.23515 -0.299844 0.911926 11.1769 0.304291 3.66723 0.174266 2.42495 -38.7768 -2.12265 -13.0252 -1.29817 -7.12744 -76.3776 10.3071 -27.5371 7.87137 -18.6758 52.5627 5.70207 13.407 3.53833 6.53462 43.648 -2.03422 15.8275 -0.718419 -2.54554 -0.67001 6.11428 351.407 6.44633 116.019 2.14167 3.78113 2.10748 37.9924 1196.94 46.1908 401.57 16.598 29.5353 15.839 135.236 -2196.56 173.376 -776.355 59.2065 132.196 61.2952 -290.846 515.367 2320.13 -0.197096 -0.27952 -1.06739 2.04277 1.64749 -0.886936 -3.49077 0.297918 -1.3075 0.346812 -0.938643 -11.7177 -0.363489 -3.65563 -0.200561 -2.17048 43.93 2.77003 14.6838 1.9661 7.97672 78.3313 -10.1879 29.5378 -7.39583 20.7644 -109.189 -5.35674 -33.6816 -1.64775 -19.2396 -46.3688 2.55996 -16.7731 0.820791 2.95463 0.877811 -6.48038 -368.412 -7.69046 -117.671 -2.37051 -4.33849 -2.40892 -35.8793 -1356 -59.8464 -453.447 -19.869 -43.655 -20.6105 -152.005 2252.75 -170.471 821.066 -56.2511 -122.6 -59.2494 322.355 -547.493 -2452.54 0.174125 0.251308 0.856982 -1.91248 -0.257986 0.297606 3.08392 -0.220102 0.963695 -0.136492 0.490465 10.535 0.26173 2.82073 0.161291 1.25617 -35.2704 -2.19372 -11.4944 -1.98067 -5.67776 -73.3354 11.957 -27.1719 7.61652 -17.7823 17.0983 5.34131 1.70326 4.55565 -0.864278 40.9646 -1.87998 13.1231 -0.620367 -1.10573 -0.647912 3.96822 331.228 5.55031 96.0282 1.82751 3.50178 1.72114 22.2901 1088.71 47.4263 357.994 16.5582 43.325 16.6827 115.971 -2109.07 205.975 -759.458 65.5992 128.056 70.2806 -291.558 483.683 2181.05 -12 0.622134 -0.295606 2.91901 2.82962 1.0927 -3.03971 10.7097 0.448069 3.36367 0.427468 2.03956 -12.3193 0.131696 -4.6492 -0.04803 -3.22322 -127.767 5.19928 -42.396 4.29375 -23.9318 108.27 11.5099 34.7449 5.55688 21.6913 -73.1433 0.147558 -25.2958 -0.184549 -16.8505 138.272 4.07927 44.4735 1.39071 3.9641 1.31589 13.6379 -385.056 2.62586 -139.724 0.921486 -1.13066 0.899854 -54.3172 4194.32 -103.122 1397 -32.0771 -84.5257 -32.2093 462.609 3107.04 252.66 1014.04 89.3465 128.533 82.3857 321.115 1586.86 3737.49 -0.50972 0.22857 -2.33088 -2.15759 -1.76005 2.79599 -8.77458 -0.335109 -2.91822 -0.35367 -1.8807 9.52564 -0.132791 2.90627 -0.11659 1.65415 102.024 -5.49054 33.7798 -3.95805 18.9425 -82.5557 -10.2689 -27.0042 -4.61197 -17.3086 117.814 0.217334 38.9331 0.855451 24.0833 -113.288 -3.06677 -37.8348 -1.06072 -3.27745 -1.01521 -12.5143 297.735 -2.67552 93.6889 -0.912037 -2.32906 -0.876801 27.3571 -3349.25 111.645 -1113.91 37.3502 79.0817 36.2809 -367.871 -2369.12 -221.209 -782.99 -76.7282 -105.178 -71.8206 -254.67 -1300.13 -3104.22 0.555825 -0.251463 2.55869 2.4058 1.5437 -2.88377 9.56827 0.672741 3.36729 0.322727 2.05205 -10.4797 -0.372323 -3.19348 -0.212741 -1.54199 -111.996 8.20107 -35.9044 4.93797 -20.2952 92.0532 3.6704 27.8278 0.941053 18.2064 -103.332 -1.95954 -36.0624 -1.99315 -22.5378 123.535 5.98936 42.8504 2.31516 3.03221 2.14431 15.4204 -327.556 -7.85896 -102.992 -2.6595 -4.54343 -2.67356 -30.1892 3676.59 -170.133 1197.02 -52.7066 -99.7904 -53.2553 377.725 2641.67 97.8165 829.389 23.3008 36.8972 23.5427 239.155 1417.73 3378.16 0.00245939 0.00404265 0.00529932 -0.0468841 0.00977915 0.0407779 0.0423372 0.15211 0.0169917 0.212373 0.0107397 0.168477 -0.180116 0.0438645 0.0440995 0.0215063 -0.231954 -2.29835 -0.100731 -2.60397 -0.0666334 -1.79393 -2.42307 -0.681096 -1.25003 -0.445259 -0.654597 0.22857 -0.168437 -0.137711 -0.102197 0.546611 1.31013 0.207611 0.49203 1.82907 0.46901 0.0873864 5.26596 -3.75154 1.49998 -1.20872 0.920697 -1.12695 0.328419 7.61459 50.3194 3.05626 16.8419 57.0058 15.8132 1.36627 -51.4807 -46.8947 -18.8183 -18.4626 -24.2831 -16.1795 -7.44333 6.27309 30.8644 -0.00124019 -0.00342742 0.00563069 0.00114409 -0.0246019 0.00925568 -0.0213492 0.10235 -0.00570464 0.156717 -0.00158361 -0.142838 -0.133572 -0.0499382 0.139181 -0.0345106 -0.246459 -1.42048 -0.0938623 -1.5706 -0.0794896 0.0437764 4.31185 0.00929816 3.37873 0.0284764 1.6468 -0.0965828 0.580358 0.0388091 0.351278 -0.275637 0.880507 -0.0800427 0.321861 1.34833 0.332097 -0.0184051 -4.46457 -2.78468 -1.53737 -0.872606 2.89867 -0.856264 -0.545278 8.09074 31.1081 2.95918 9.07508 34.3914 9.06055 1.1618 1.25626 82.5053 0.319128 29.8826 64.6491 30.1112 0.0372359 -3.16331 -19.852 -0.00419803 -0.00689909 -0.00904882 0.0800638 -0.0168077 -0.0696005 -0.0722671 -0.0503386 -0.0270586 -0.0594359 -0.0165701 -0.287519 0.514587 -0.101698 0.416608 -0.0609762 0.396072 0.431416 0.106347 0.982732 0.0495319 3.06348 2.02185 1.08 1.46014 0.704782 1.12507 -9.60859 0.251912 -5.56747 0.112679 -0.933033 -0.434779 -0.337637 -0.188811 -0.513501 -0.193026 -0.131639 -8.98676 10.7199 -3.1191 3.43213 8.67803 3.60934 -1.12341 -13.0022 -9.47474 -3.78178 -2.44985 -21.5367 -3.03261 -0.880993 87.9133 39.5994 30.546 15.9142 28.5634 14.0267 11.0492 -10.7078 -52.6792 -0.228256 -0.295463 -1.41354 1.86473 2.5671 -0.841545 -3.92932 0.116817 -1.13791 0.0693494 -0.643034 -12.3134 -0.393472 -3.67258 0.0053511 -2.23988 61.8714 0.41607 22.0333 -0.0141291 13.3664 71.3502 -0.655529 22.8847 1.2983 14.4459 -171.837 -2.66914 -56.7178 -1.45108 -33.4094 -50.7311 0.923796 -15.489 0.437077 0.492427 0.370193 -4.22415 -384.871 -8.31727 -119.353 -2.74594 -0.0182718 -2.72783 -33.6701 -2031.11 -14.2708 -709.391 -5.96943 -4.26423 -5.35716 -258.56 2047.55 8.84854 668.024 -7.57111 39.4827 -0.950295 212.543 -582.207 -2618.35 -0.183931 -0.248678 -0.977943 1.72487 0.128458 -0.00247163 -3.16628 0.153081 -1.12593 0.0507082 -0.613334 -10.3636 -0.330671 -3.5312 -0.179012 -2.1625 42.8051 1.99653 15.1387 1.34274 9.06303 65.9987 -8.37224 23.0871 -4.12503 14.7406 -8.59874 -0.447175 -1.5843 0.51988 -0.175431 -40.8795 1.25179 -14.2801 0.494498 0.352267 0.426449 -5.21319 -323.928 -6.98991 -109.625 -2.34837 -3.83939 -2.31526 -37.7291 -1405.21 -47.268 -488.492 -15.1582 -32.5504 -15.4416 -176.734 1893.98 -140.388 654.629 -52.967 -65.3719 -48.7707 234.811 -469.148 -2142.59 0.198567 0.268085 1.07428 -1.81498 -0.606754 0.253518 3.41823 -0.0773622 1.03149 0.0575668 0.573015 11.1724 0.180814 4.02281 0.304333 2.42526 -47.0217 -1.72767 -15.7545 -1.21217 -9.31061 -69.4465 -0.0347433 -22.0407 -0.943488 -14.4953 40.6149 1.39862 13.1629 -0.456387 7.55618 44.1324 -0.594821 13.8323 -0.251655 0.586384 -0.247166 4.05532 349.208 3.87505 122.682 1.1062 6.45928 1.29904 45.0486 1543.63 41.7359 517.451 12.9814 30.0045 13.6319 174.812 -1992.92 -21.4837 -645.734 1.79872 -32.3039 -4.19504 -202.462 506.478 2311.9 -0.00780579 -0.00614178 -0.057258 0.0890461 -0.0387767 0.0334353 -0.134373 -0.209358 -0.0100149 -0.379587 0.0199859 -0.255958 0.209289 -0.152713 -0.132102 -0.0256885 2.50622 0.544701 0.873285 1.29453 0.61712 3.40717 4.7745 0.380897 2.94413 0.200622 2.59563 -0.161982 0.0711929 -0.504391 0.0668211 -1.73487 -1.80479 -0.280947 -0.666501 -3.27077 -0.6342 0.132548 -8.00029 4.35859 -4.07237 1.4313 -2.75538 1.26274 -2.30812 -82.274 -12.1302 -28.3147 -3.85423 -28.5165 -3.23131 -9.89197 97.7762 92.3648 18.28 33.6687 57.0249 32.1478 -4.13289 -19.91 -77.3074 -0.0189321 -0.0149034 -0.139096 0.216298 -0.0937476 0.0805623 -0.325907 0.176958 -0.169617 0.311794 -0.11581 -0.621099 -0.182451 -0.143851 0.084297 -0.110196 6.08833 -0.263385 1.80793 -0.735267 1.01533 8.2762 -5.39829 3.45642 -4.13603 1.90551 6.27528 1.49426 2.17616 1.76811 1.3376 -4.20774 1.51635 -1.93227 0.551303 2.67503 0.537632 -0.998775 -19.4132 -3.80778 -5.15764 -1.24459 1.74999 -1.12502 -0.876203 -199.868 5.25602 -61.9229 1.56211 15.6415 1.23776 -17.6139 237.504 -100.796 92.8287 -33.5883 -77.4297 -33.5694 40.6714 -48.2895 -187.523 0.209065 0.109762 1.79603 1.65917 -1.51166 -2.12352 3.59895 -0.260957 1.18587 -0.0781899 0.664392 4.57431 1.72761 1.50375 0.813058 0.882062 -78.6135 -1.70242 -24.523 0.915435 -15.2042 63.4846 12.3222 21.6725 8.50243 11.8879 101.187 12.7195 34.5463 8.87421 20.4426 46.4656 -2.17131 15.4231 -0.970158 -0.577304 -0.858444 5.0778 142.976 36.0429 47.2435 11.5456 16.9903 11.8417 15.4605 2580.72 43.8206 825.356 9.96401 -14.2236 14.0209 251.472 1821.83 254.773 619.455 99.8306 175.694 92.0004 214.569 533.255 1901.55 0.192221 0.185406 1.20297 -0.798156 0.543926 -1.10628 3.30899 -0.225332 1.14775 -0.0968995 0.619102 7.72679 0.390148 1.99085 0.419536 1.07005 -52.6548 -0.716689 -17.8661 -0.0291487 -10.7332 -30.5398 6.75183 -12.3101 4.75127 -7.78306 -36.4093 2.07801 -10.3023 0.619335 -6.20047 42.722 -1.87071 14.6747 -0.722657 -0.746052 -0.651067 5.19204 241.51 8.20394 68.3577 2.74975 8.8235 2.64931 14.6063 1728.55 20.0806 584.349 4.41913 4.5301 5.89245 200.77 -876.408 120.017 -334.045 37.8507 84.6307 38.2921 -140.858 490.292 2009.2 0.313807 0.291285 2.13125 -0.852449 -2.31051 -0.405672 5.40203 -0.0919445 1.76373 -0.0457692 1.01829 12.1393 0.413904 4.12633 -0.0435072 2.61126 -93.286 0.451347 -31.4027 0.570841 -18.7028 -32.6172 -1.31384 -10.0685 -0.917307 -6.42132 154.661 5.58857 53.3604 2.06832 32.1595 69.745 -0.679097 23.01 -0.338818 -0.250307 -0.285479 7.43362 379.428 8.74133 128.202 2.8727 -0.778641 2.88128 44.0189 3062.39 -2.09035 1029.79 -5.48433 -5.59745 -1.92783 349.805 -936.024 -34.9138 -297.862 -9.25249 -24.244 -10.7801 -89.1939 800.418 3244.9 0.299677 0.287706 1.95514 -0.933425 -1.64827 -0.452894 5.1588 -0.103507 1.57512 0.000631005 0.890786 11.9901 0.279858 4.17137 0.053994 2.5016 -85.5777 -0.402181 -28.2281 0.110289 -16.7759 -35.7156 -0.334746 -10.9788 -1.076 -7.57114 110.332 3.09726 38.0148 1.29092 23.2023 66.6047 -0.783671 21.0341 -0.327199 0.142605 -0.345167 6.23293 374.766 5.94673 128.622 1.71959 1.25147 1.93029 45.2972 2809.34 15.9459 932.014 -0.461206 3.91208 3.65154 308.36 -1024.94 -17.1112 -325.275 -4.82165 -27.9159 -5.48419 -97.103 764.379 3128.24 -0.000131263 -0.000393682 0.00192774 0.00370046 -0.0327867 0.0154909 -0.00225963 0.0785181 0.00777401 0.1059 0.0150748 -0.0164067 -0.116786 -0.011406 -0.035407 -0.0278244 -0.0843784 -1.96595 -0.142576 -2.13206 -0.261975 0.141591 2.90704 0.0339766 2.05824 0.242709 2.19468 0.0605018 1.61118 0.716609 1.18815 -0.0291739 0.675778 0.063638 0.256185 0.911447 0.249075 0.0722827 -0.512811 -2.43369 -0.294733 -0.783261 -0.737964 -0.749989 -0.179648 2.76997 43.0325 3.43015 14.1989 46.6669 13.3704 2.86201 4.06325 55.6584 1.10685 21.6598 39.4062 21.2108 0.197359 -0.334809 -2.19662 -0.00466817 -0.0147563 0.0763539 0.138861 -1.28266 0.616297 -0.0803604 -0.0633491 -0.0353722 -0.116787 -0.0244932 -0.614967 0.0910367 -0.219487 -0.132839 -0.131791 -3.34206 1.07295 -1.04087 1.26638 -0.593016 5.31323 -3.31307 1.68431 -2.87933 1.15293 85.859 -1.17791 28.4724 -1.44938 17.5668 -1.03752 -0.546933 -0.420923 -0.199668 -1.00735 -0.212 -0.188618 -19.2215 1.89107 -6.71237 0.581138 -2.77451 0.582897 -2.45668 109.713 -23.2028 35.0514 -6.68671 -27.468 -6.67037 10.6856 152.475 -61.7912 49.3661 -22.0427 -53.9952 -23.0686 15.4607 -11.907 -80.4523 -0.00292829 -0.00893709 0.0446223 0.0840303 -0.755626 0.359119 -0.0504091 -0.0266387 -0.0206478 -0.0323513 -0.0137774 -0.372453 0.332178 -0.138554 0.292799 -0.0758428 -1.95315 0.373285 -0.697749 0.851882 -0.430188 3.21525 -2.35335 1.11791 -0.99705 0.733125 50.5801 -2.67232 16.6622 -1.91751 10.2244 -0.650827 -0.230334 -0.250779 -0.101232 -0.279796 -0.103593 -0.108538 -11.6415 6.91817 -4.18248 2.22176 6.09727 2.30952 -1.59741 64.1178 -8.0064 22.4422 -1.96024 -18.4993 -2.42271 8.24774 92.2687 -44.0591 31.761 -17.9724 -18.4151 -17.3415 11.2444 -7.46911 -49.4808 -0.223466 -0.291541 -1.33504 1.85608 1.98173 -0.650624 -3.84685 0.323055 -1.48272 0.348375 -1.03736 -12.15 -0.502585 -3.48736 -0.51656 -1.84507 58.4354 2.97253 19.1294 2.43964 10.8512 71.0191 -10.6399 26.4202 -7.75247 18.992 -132.653 -4.79467 -42.028 -1.20838 -24.5096 -49.6663 2.70066 -18.3374 0.984339 2.89626 0.962653 -7.35695 -379.762 -10.5893 -114.925 -3.53445 -10.8919 -3.44139 -30.4745 -1918.31 -69.9329 -633.222 -24.0499 -57.7117 -22.8776 -207.106 2038.05 -182.266 734.594 -58.8368 -133.74 -61.6679 283.861 -569.988 -2570.43 0.206026 0.273995 1.1521 -1.8124 -0.929236 0.307393 3.54664 -0.268795 1.43397 -0.342501 1.0059 11.4187 0.427039 3.81672 0.168867 2.20929 -50.4283 -3.44394 -16.2118 -2.71767 -9.03228 -69.3478 8.71767 -25.3065 6.25193 -17.7793 62.2012 2.73135 17.623 1.22641 9.6668 45.7903 -2.23987 17.4827 -0.810371 -2.85369 -0.798613 7.35225 356.906 9.00812 119.245 3.02539 3.63912 2.97472 40.0536 1655.46 79.5813 539.967 26.5498 63.2047 26.2528 172.169 -1990.09 145.992 -707.894 50.412 105.375 51.126 -267.416 525.505 2385.91 0.191265 0.255353 1.04384 -1.73266 -0.365212 0.0442275 3.29254 -0.268294 1.28821 -0.202005 0.792724 10.6418 0.271443 3.79371 0.245387 2.31934 -45.6895 -3.52498 -13.583 -2.8231 -6.70816 -66.2968 9.50101 -24.0889 6.07522 -16.1039 24.4466 2.83615 5.3052 2.22804 2.6022 42.5096 -2.24084 15.8598 -0.761013 -1.65116 -0.824804 6.48196 332.623 5.75844 116.063 1.73625 5.22541 1.96566 42.171 1499.89 80.9594 465.035 26.3119 65.1616 26.7051 131.474 -1902.53 161.894 -674.757 54.1162 102.621 54.9198 -252.938 487.855 2218.02 -0.012807 -0.0325089 0.0484875 0.299022 -1.72001 0.82008 -0.220467 -0.0884606 -0.0578629 -0.112456 -0.01895 -1.35481 0.127112 -0.310451 0.0443787 -0.11801 -2.12233 1.86631 -0.392322 2.06529 -0.204511 11.4415 -2.64438 3.85609 -1.83351 2.88042 115.134 0.000277104 38.4722 -0.164973 23.2911 -2.84642 -0.765986 -0.817563 -0.281012 -0.973804 -0.277861 -0.181947 -42.3462 2.63567 -11.181 0.829709 0.910462 0.811354 -1.73749 69.6716 -40.6676 16.3791 -14.2298 -45.0427 -12.7729 0.809578 328.338 -47.1609 110.688 -18.6952 -32.7294 -18.1638 37.8046 -32.6665 -196.098 -0.0165547 -0.0310386 -0.0144997 0.244455 -0.0234165 -0.258379 -0.284981 -0.125193 -0.0725574 -0.16586 -0.0172484 -1.29353 0.139429 -0.425684 -0.00423103 -0.318968 0.63466 1.3767 0.0776363 1.42952 -0.382693 9.35356 2.00084 2.88636 0.516572 2.0415 1.56745 -3.90497 1.26797 -3.74092 0.951821 -3.67935 -1.08349 -1.03754 -0.38642 -1.43517 -0.385756 -0.214347 -40.431 2.89293 -13.369 0.901331 -0.101797 0.861596 -4.3816 -20.8346 -30.1825 -4.02951 -9.11421 -31.3323 -9.27079 0.699595 268.421 41.0831 85.3987 13.7858 11.8026 12.8283 25.5826 -42.2255 -219.57 0.00904433 0.016945 0.00816288 -0.133923 0.0110773 0.141584 0.155694 -0.050262 0.0494026 -0.0404514 0.043175 0.706181 0.523917 0.213642 0.426081 0.128921 -0.357294 0.438661 -0.0641221 0.962928 -0.0583305 -5.12427 1.65263 -1.65812 1.22075 -1.0169 -0.741491 -9.04768 1.17297 -5.02498 1.05363 2.01015 -0.429382 0.650867 -0.18492 -0.344036 -0.186818 0.210377 22.0725 10.9239 6.90783 3.49649 8.88589 3.60317 1.98854 11.7292 -9.57041 2.71528 -2.612 -21.0476 -2.90451 0.0456017 -147.052 30.0812 -48.2552 12.6836 22.3031 10.7634 -15.4899 23.0691 119.92 1.26707 -2.59399 -0.708733 1.18364 2.70397 4.25886 21.812 1.2067 8.04533 1.3791 5.48168 -108.104 2.78655 -35.4799 1.8775 -20.8659 31.0217 -4.86609 9.38877 -3.59643 5.07048 45.2897 9.86628 18.4802 8.09389 13.0609 -180.998 4.46185 -58.1106 2.89679 -35.5238 281.613 10.8398 100.86 4.26024 12.4502 4.32124 38.4392 -3378.93 57.0261 -1115.29 17.8392 37.983 18.3704 -364.607 -1018.38 103.906 -319.385 31.4709 76.4159 31.4607 -92.9172 1299.69 202.334 499.676 89.9147 164.144 83.6345 213.084 3231.89 1461.89 -1.14807 2.34172 0.661755 -1.04469 -2.69572 -3.74968 -19.7635 -1.12881 -7.46927 -1.44468 -5.12931 97.5911 -2.53135 31.5998 -1.86952 18.4407 -28.9654 2.82041 -7.84946 2.55557 -3.97067 -39.9731 -8.43461 -16.9251 -6.51334 -12.0129 180.446 -4.01321 57.863 -1.92764 35.2087 -255.165 -10.1268 -92.9331 -4.04942 -12.9603 -4.10983 -36.4292 3050.33 -51.8094 997.876 -16.2104 -37.9275 -16.5916 320.056 950.875 -59.3076 278.146 -15.5585 -53.7883 -16.1149 66.4386 -1147.12 -173.35 -452.772 -75.4787 -132.814 -71.8372 -200.243 -2928.36 -1351.3 -1.46841 3.03009 0.783131 -1.46976 -2.54058 -5.15917 -25.2779 -1.89545 -9.76966 -1.80568 -6.58288 126.279 -3.25395 40.725 -2.19888 23.8244 -34.2781 1.76012 -10.3205 1.74368 -4.78837 -56.2373 -12.2043 -22.6096 -9.21826 -16.2866 170.061 -6.45654 52.7576 -4.24818 32.0977 -326.361 -16.8401 -120.725 -6.74537 -16.2141 -6.704 -48.596 3946.99 -66.5909 1287.8 -20.6133 -44.4882 -21.3022 410.819 1125.28 -35.6593 351.734 -10.0403 -35.6272 -9.61008 102.512 -1613.85 -250.345 -614 -112.585 -187.901 -103.091 -258.529 -3745.43 -1620.35 0.0930982 0.0602983 0.827649 0.690679 -0.801773 -0.930308 1.60264 0.769133 0.49713 0.197813 0.291457 2.51293 -0.609141 0.918475 -0.458609 0.576754 -36.2267 8.29691 -12.8114 2.23141 -8.09634 26.4274 -18.2948 9.75664 -9.98808 5.31724 53.6691 -0.206493 18.0465 -2.58956 10.521 20.6915 6.65344 6.60163 2.48613 1.74525 2.36153 1.986 78.5446 -12.6688 27.8785 -4.12464 -9.52977 -4.25217 10.4336 1189.25 -178.556 413.402 -58.8307 -46.1573 -60.1828 149.258 758.394 -342.083 271.925 -130.854 -185.663 -117.411 104.119 237.463 882.037 0.0151598 0.0137846 0.109356 -0.211588 0.0620275 -0.0405099 0.260969 0.169294 0.126501 0.332201 0.0665073 0.574475 -0.16333 0.254181 0.542028 0.209857 -4.78659 -0.331959 -1.48807 -0.962805 -0.863884 -8.096 -5.49731 -3.02952 -3.09303 -1.34444 -4.152 1.70584 -1.55328 0.812608 -0.997549 3.36934 1.46258 1.46705 0.546155 2.86628 0.59946 0.72101 17.9559 -3.39787 7.29449 -1.06491 11.3005 -1.10152 3.32675 157.134 7.6646 50.1428 2.46573 21.4251 1.80053 15.1373 -232.333 -107.599 -84.0803 -40.235 -60.8359 -38.9579 -32.5643 38.6677 155.873 0.0246353 0.0224017 0.178291 -0.344869 0.100397 -0.0648146 0.424084 0.0719876 0.165849 0.0944959 0.0549015 0.93359 -0.604071 0.373721 -0.566228 0.20747 -7.80391 -0.019838 -2.54403 -0.722931 -1.45212 -13.1957 -3.84862 -4.80586 -2.1758 -2.58152 -6.72037 3.99442 -2.88775 2.54763 -2.10185 5.47531 0.628431 2.04213 0.27972 0.824627 0.285722 0.842412 29.1805 -12.5783 11.0344 -4.04459 -11.7889 -4.27261 4.55413 256.186 1.08563 84.3321 0.229401 16.3984 0.403933 27.4617 -378.681 -77.5856 -134.518 -31.8319 -44.3347 -29.8033 -50.7201 62.8365 253.303 -0.341665 -0.280467 -2.44402 0.491321 3.00064 0.630979 -5.8816 0.0619335 -1.77291 0.143367 -1.00355 -11.6884 0.280947 -3.66997 0.0135629 -2.25581 106.976 0.77227 36.9449 -0.577934 21.9442 18.7994 4.95536 6.31588 2.64658 4.73035 -200.857 6.25756 -66.5136 2.0185 -39.3785 -75.9367 0.410816 -23.7841 0.21255 1.0776 0.187722 -6.81233 -365.337 5.74192 -117.125 1.77605 0.159427 1.9401 -35.9165 -3511.81 -25.8317 -1201.36 -11.4098 4.74074 -8.17354 -421.52 539.49 100.439 181.487 38.4982 54.4915 35.414 61.7523 -871.476 -3419.73 -0.195029 -0.179997 -1.20491 0.687283 -0.598116 1.14558 -3.35733 0.1762 -1.13809 0.12074 -0.726607 -7.50137 0.0417235 -2.91416 0.225223 -1.88417 52.7398 1.84738 18.2193 0.469207 10.8208 26.2975 -2.82707 8.40001 -0.544963 5.08217 40.0367 1.10545 11.207 -0.325181 6.3901 -43.3461 1.44681 -14.6616 0.531359 0.94997 0.48645 -4.95943 -234.464 0.797343 -86.8132 0.249194 4.61401 0.389094 -34.8674 -1731.34 -44.8332 -592.391 -15.4197 -14.1672 -14.3676 -207.723 754.665 -46.2023 245.551 -17.0545 -5.02852 -14.8545 77.0936 -497.454 -2013.49 -0.291775 -0.274025 -1.82007 0.832284 0.872366 0.674742 -5.02277 0.108468 -1.55463 -0.0834927 -0.932507 -11.42 0.0152875 -4.31706 -0.290398 -2.59703 79.6654 2.89642 26.9751 1.19231 15.8534 31.8456 -1.84788 10.328 -1.08503 7.37151 -58.3945 1.16096 -20.9987 -0.762177 -13.1257 -64.8485 0.829202 -20.6606 0.324426 -0.8522 0.323853 -6.23302 -356.946 0.208835 -129.675 0.240591 -6.17152 0.113527 -50.3938 -2615.25 -70.0394 -882.883 -23.102 -31.9827 -22.041 -302.067 913.881 -25.8058 300.336 -15.1014 -14.222 -10.4493 97.2615 -744.224 -3026.94 -1.3492 3.62141 1.13646 -9.9238 -11.8288 2.40348 -23.2258 -2.70931 -8.39704 -2.34225 -5.67919 150.922 -2.02255 49.6256 -1.46124 29.6283 -49.7433 -10.7621 -16.5317 -4.19408 -9.67352 -379.714 -5.51903 -128.647 -6.74469 -84.6253 791.795 -4.2462 257.469 -2.30389 155.053 -299.866 -23.8025 -105.937 -9.04774 -20.7779 -8.88366 -39.395 4717.26 -40.6949 1558.97 -12.5073 -28.8579 -12.9209 510.88 1632.97 239.685 544.454 89.7874 95.4657 83.0932 183.482 -10896.7 -219.42 -3686.33 -83.1383 -206.971 -83.3736 -1264.77 -3441.36 1096.42 1.06287 -3.21058 -2.32976 6.41603 13.4404 -1.81102 18.2968 2.16224 6.82087 1.99647 4.77925 -133.801 2.10986 -43.4936 1.33294 -25.6191 101.975 4.74701 31.5196 0.604526 18.9377 245.496 6.20209 85.9605 5.93676 57.493 -899.671 0.283197 -295.16 -2.64982 -178.361 236.228 18.9913 85.2265 7.19738 17.6706 7.16409 32.7887 -4182.11 42.6786 -1371.65 13.2971 26.365 13.7313 -442.305 -3347.63 -112.402 -1064.26 -33.8697 -20.7681 -39.0045 -321.297 7045.06 192.251 2436.62 85.3413 163.966 79.8048 871.823 2711.04 -1968.14 0.675793 -3.0325 -5.16252 -0.813155 3.90995 8.63386 11.6335 1.58205 4.84317 1.6501 3.7624 -126.379 1.53353 -40.9258 1.71264 -24.0577 225.966 -7.56414 68.6435 -5.25716 38.384 -31.1137 4.00916 -4.49557 4.67277 0.841868 -261.725 -0.15066 -78.4964 3.16632 -45.1139 150.198 13.8589 58.5467 5.7102 14.5122 5.70353 25.4973 -3950.14 30.7407 -1292.33 9.25177 34.3551 9.52762 -414.658 -7418.02 146.68 -2332.01 49.0239 98.3515 42.3727 -682.414 -892.878 67.3736 -186.393 53.1485 83.0111 48.6497 18.3465 1723.73 -4311.55 0.198524 0.188221 1.24127 -0.768586 0.513458 -1.12453 3.41749 -0.132211 0.963454 -0.0544558 0.560114 7.84409 -0.0898774 2.27659 0.0845511 1.21738 -54.3312 0.169464 -19.3714 0.836679 -11.7369 -29.4084 2.92321 -9.26428 1.09659 -5.73684 -34.3698 -0.164561 -11.0902 0.987232 -6.99458 44.1229 -1.06694 13.2457 -0.407538 -0.377843 -0.365002 3.41579 245.177 -1.79746 74.7197 -0.56757 1.8445 -0.627115 20.0983 1783.58 0.826793 623.449 -0.783334 -14.2949 -0.662909 227.351 -843.939 47.109 -272.123 18.5457 14.9434 16.1024 -83.7157 506.369 2065.01 0.322581 0.288333 2.22727 -0.744218 -2.51696 -0.479352 5.55307 0.0592348 1.71566 -0.0756465 0.960044 12.0163 -0.378224 3.95472 -0.120148 2.53554 -97.4889 2.19501 -33.9409 2.32793 -20.2731 -28.476 -5.86622 -10.0267 -2.93164 -6.78755 168.481 -5.10308 54.4018 -2.05648 31.7869 71.6951 0.625282 22.8152 0.229502 -0.503452 0.199515 6.87546 375.583 -7.76578 124.198 -2.40722 -2.37693 -2.63688 40.7417 3200.36 -39.9 1100.78 -15.4094 -43.7413 -13.9746 390.169 -817.181 -120.766 -283.7 -47.2063 -61.9312 -43.1466 -102.511 822.798 3301.37 -0.295843 -0.281294 -1.90338 0.894602 1.33135 0.558865 -5.0928 0.0132844 -1.45424 -0.00290393 -0.887151 -11.7229 0.171246 -4.0575 0.125174 -2.52948 83.3119 -0.412105 28.5483 -0.997957 17.0089 34.2301 -2.56979 10.543 -1.28689 7.18749 -89.1178 -1.29719 -30.1266 -2.65655 -18.1434 -65.7526 0.00847791 -19.898 -0.00225826 -0.160413 0.0531903 -5.31834 -366.414 3.45572 -125.32 1.30719 2.48475 1.23299 -43.7751 -2734.96 2.06416 -930.701 5.15189 15.6823 2.4964 -323.378 982.309 -38.9021 312.144 -17.2752 -17.5945 -14.9475 93.5128 -754.599 -3079.79 0.0408248 0.0720521 0.0572685 -0.663269 0.0648718 0.645924 0.702779 0.149003 0.208821 0.113015 0.112341 3.00277 -0.180887 0.957344 -0.169942 0.563546 -2.50668 -2.24779 -0.916751 -2.23562 -0.506189 -25.3787 -2.05608 -8.23844 -1.07661 -5.34601 -4.34239 0.0289774 -2.1451 -0.574117 -1.61613 9.0735 1.29712 2.81591 0.482576 0.991435 0.471361 0.798148 93.8552 -3.74039 30.3921 -1.22237 -3.50952 -1.22305 9.51012 82.289 49.4028 29.2677 16.9084 49.1126 15.6482 11.0333 -728.297 -46.9441 -239.495 -17.774 -25.806 -15.4317 -77.6319 104.131 527.607 0.00643362 0.0113439 0.0105183 -0.106843 -0.00110609 0.104982 0.110752 -0.128402 0.00637344 -0.184203 0.00544086 0.472754 0.141125 0.155155 -0.284989 0.0595297 -0.46039 1.29165 -0.0711842 1.60055 -0.0780539 -4.08814 2.99858 -0.746065 1.22585 -0.639393 0.0740393 -3.97192 -0.0115848 0.0680748 -0.0598921 1.4299 -1.10288 0.21537 -0.413468 -1.58254 -0.436838 -0.106207 14.7765 2.94523 4.87725 0.921922 -5.93347 0.938637 1.59195 15.1137 -28.2296 3.2484 -8.13884 -34.9945 -7.80036 -0.226289 -117.318 56.1418 -27.4633 22.7494 22.6133 19.9766 -1.18697 16.4101 83.1124 0.012701 0.0350545 -0.0525515 -0.0982118 0.632754 -0.273823 0.218641 0.0375659 0.0759913 0.0377847 0.0428031 1.4609 -0.461916 0.512928 -0.391197 0.314105 2.30021 -0.395423 0.943732 -0.91627 0.733001 -3.75787 2.62141 -1.34226 1.2336 -0.989385 -42.3553 0.119448 -13.4073 0.0756823 -7.93205 2.82285 0.327885 0.970953 0.146331 0.331037 0.145183 0.350815 45.6621 -9.61113 15.769 -3.09334 -8.13615 -3.20505 5.61654 -75.5112 8.46194 -29.1 1.88459 19.8828 2.54742 -12.3856 -107.841 49.025 -37.8038 19.8637 22.8294 18.9773 -13.8598 32.396 203.164 -0.203019 -0.288992 -1.11307 2.13415 2.14845 -1.2578 -3.49487 0.257612 -1.13192 0.159986 -0.66883 -12.0437 -0.03716 -3.89499 0.113504 -2.24675 48.7197 1.7729 16.645 0.819159 10.047 81.6589 -5.79716 26.6336 -2.49226 17.4941 -143.813 -1.00003 -47.6425 1.9376 -28.3199 -45.1219 2.14469 -14.8078 0.770113 1.28411 0.737244 -4.76341 -376.441 -0.89003 -123.049 -0.245778 2.23819 -0.242318 -39.3154 -1599.37 -42.8676 -543.176 -15.3164 -21.5288 -13.7668 -187.334 2343.38 -86.4282 773.005 -31.1862 -30.9205 -29.4494 251.209 -517.835 -2409.73 0.201879 0.289768 1.07412 -2.1493 -1.87224 1.20457 3.47525 -0.242984 1.23461 -0.212578 0.782035 12.076 0.0196475 4.45726 -0.451424 2.86901 -47.0148 -2.55577 -15.6435 -1.39189 -9.23821 -82.2386 4.84762 -26.618 2.04188 -17.0607 125.324 -0.65631 43.3966 -2.09845 26.7732 44.8686 -2.01919 15.6633 -0.709653 -1.73731 -0.69613 5.66045 377.451 0.525425 134.878 0.13576 -9.27926 0.0861107 51.1318 1543.4 59.8587 514.996 20.2699 33.9372 19.7659 171.479 -2360.02 68.0881 -774.577 26.1554 22.1851 23.6399 -249.055 514.927 2403.61 -0.124141 -0.180152 -0.572158 1.54482 -1.00236 0.387162 -2.13703 0.181445 -0.813279 0.0791607 -0.444545 -7.50784 -0.262679 -2.74902 -0.167622 -1.84119 25.0437 1.80109 7.45699 0.986669 3.5608 59.1095 -8.77933 21.3844 -5.29573 13.0729 67.0962 1.87165 21.686 1.90947 12.795 -27.5909 1.51732 -10.0973 0.511556 0.624532 0.558088 -4.00968 -234.667 -5.5457 -83.3945 -1.6572 -3.57196 -1.8871 -31.2567 -822.133 -41.5081 -255.157 -13.1904 -23.4447 -13.6251 -71.8091 1696.28 -150.241 599.827 -50.7728 -89.1831 -49.6789 223.659 -316.643 -1484.12 -0.0499851 -0.04633 -0.368687 0.758699 -0.204489 0.101769 -0.86047 -0.198281 -0.260536 -0.171094 -0.0991289 -1.9308 0.206834 -0.484079 0.219405 -0.229352 16.1377 0.846587 5.51437 1.40291 3.31458 29.0301 4.34172 9.6343 2.69176 4.88082 13.6881 -0.020235 4.34459 -0.0574039 2.78559 -11.1094 -1.72454 -3.48958 -0.646503 -1.49553 -0.634125 -1.02749 -60.3496 4.29136 -16.8022 1.39258 4.55149 1.37794 -3.33128 -529.766 -19.875 -179.94 -7.10585 -31.8959 -6.04377 -62.2122 833.083 91.7664 277.981 37.0337 57.4557 33.4398 92.8654 -127.496 -516.66 -0.0506102 -0.0354143 -0.451257 -0.349864 0.477517 0.482456 -0.87123 -0.614777 -0.166956 -0.0269321 -0.10838 -1.47589 0.468631 -0.492517 0.709719 -0.328112 19.7518 -4.2929 7.19914 -0.830978 4.43467 -13.3868 22.213 -5.7594 10.4009 -3.09003 -31.9641 6.24516 -10.9727 6.8902 -6.68212 -11.2484 -5.30965 -2.69971 -1.90351 -0.254977 -1.80584 -0.189036 -46.1308 9.7509 -15.3959 3.0756 14.7732 3.05775 -5.11607 -648.41 92.3026 -230.082 27.5668 16.7262 30.174 -86.2796 -384.165 420.954 -153.377 146.227 196.237 139.319 -68.6393 -129.09 -487.63 0.0107208 0.00988105 0.0775252 -0.159791 0.0456761 -0.0254817 0.184553 0.0652675 0.0571352 0.0620427 0.00118284 0.411792 -0.595529 0.166222 -0.563009 0.101104 -3.39333 -0.153303 -1.0546 -0.754306 -0.566677 -6.11407 -3.8259 -1.93381 -2.02773 -0.961352 -3.05746 3.99449 -1.58063 2.53414 -1.13191 2.38274 0.565611 0.75925 0.245225 0.538925 0.249135 0.227907 12.8711 -12.4054 4.89584 -3.98967 -11.7274 -4.09239 2.03757 111.396 3.63835 35.5402 0.975424 16.7591 1.06141 10.8245 -175.457 -75.028 -56.723 -30.2962 -40.0484 -27.8898 -17.6951 27.3452 110.64 -13 0.0137433 0.0360737 -0.0533561 -0.259142 1.50432 -0.706356 0.227139 0.000308665 0.0758657 0.0352547 0.0352092 1.54908 -0.158481 0.512488 0.0189375 0.252471 2.36147 -0.938579 0.72114 -1.63481 0.512888 -9.35581 1.48075 -3.17757 -0.722814 -2.14343 -105.72 -0.0817556 -34.9887 0.19447 -21.2373 2.81549 0.00277935 0.940098 0.00257933 0.293797 0.00252209 0.315784 49.8905 -3.40058 16.5488 -1.14162 0.425516 -1.14006 5.47156 -78.3866 20.7045 -24.6776 6.9943 36.0808 6.69122 -7.31418 -253.33 25.5318 -85.5797 8.97837 -14.2468 8.56665 -29.2539 31.0215 210.495 0.0262864 0.0490946 0.0232717 -0.387102 0.0307998 0.409951 0.434442 0.0327199 0.150448 0.0741231 0.084565 2.10822 0.00165289 0.734879 0.259925 0.43118 -1.02998 -0.81323 -0.423815 -1.19341 -0.14993 -13.9756 -1.5806 -4.57569 -1.61356 -2.84284 -2.16455 5.6667 -2.09102 3.91569 -1.60921 5.3851 0.270822 1.84225 0.0872979 0.61724 0.0968454 0.645963 67.8986 0.0384403 23.3254 0.0110829 5.60659 0.0517991 8.23725 34.189 18.0249 13.1817 6.16894 26.4514 5.82134 5.56832 -378.421 -30.3219 -124.752 -9.95025 -30.9181 -9.58176 -40.6917 59.334 344.246 -0.0015191 -0.00282931 -0.00149411 0.0226176 -0.000809104 -0.0239474 -0.0251066 -0.0297663 -0.00685143 0.0202158 -0.00688533 -0.121496 -0.0504332 -0.0295704 0.1936 -0.0402112 0.0661274 0.786727 0.0167869 0.248177 0.0277231 0.816566 0.766484 0.405434 -0.463205 0.357931 0.0568622 9.13589 -0.0820282 6.28092 0.074662 -0.311207 -0.246003 -0.0912338 -0.0857248 0.166784 -0.0847424 -0.0218636 -3.91297 -1.08302 -1.06982 -0.359019 4.15531 -0.375256 -0.198246 -2.19503 -17.4116 -0.615645 -5.57272 -5.49469 -5.8331 -0.129544 22.1104 13.9408 9.78171 5.17951 -8.25692 4.92124 4.82781 -3.42893 -19.8709 0.212323 0.290456 1.19469 -1.99532 -1.75813 0.846785 3.50912 -0.0128058 1.14855 -0.0510353 0.700339 12.4728 0.16263 4.06109 0.056269 2.4684 -52.8756 -0.770788 -17.7631 -0.743788 -10.5086 -72.0374 3.90674 -24.0546 1.06982 -15.4578 123.558 4.3989 41.6053 -2.2759 24.7835 43.497 -0.10229 14.3294 -0.0307042 -0.383658 -0.044142 4.66359 401.705 3.50928 131.844 1.14873 1.3604 1.09355 42.5958 1755.15 18.5268 588.318 6.60972 18.6189 5.99628 198.105 -1950.58 61.2982 -651.508 19.8471 10.0806 20.8681 -218.062 479.258 2469.46 -0.214056 -0.291586 -1.22166 1.99373 1.93022 -0.890468 -3.53776 0.00955226 -1.2133 0.143914 -0.744951 -12.5213 -0.156324 -4.30458 0.466643 -2.62565 54.069 1.00444 18.4436 0.955502 10.9004 71.9797 -2.97538 24.4314 -0.453228 15.3735 -135.652 -0.872663 -44.4433 3.69607 -26.8094 -43.8521 0.075375 -14.904 0.0243377 1.15086 0.0261258 -5.15075 -403.268 -3.37396 -137.246 -1.14666 9.86647 -1.09242 -47.6005 -1794.76 -23.7305 -607.784 -7.99656 -23.3528 -7.88241 -208.906 1949.02 -44.4932 658.136 -14.5896 1.04253 -15.6535 224.968 -483.17 -2485.97 -0.155227 -0.215577 -0.784732 1.63894 -0.481935 0.244874 -2.56548 0.0254517 -0.810488 0.0477089 -0.423831 -9.2573 -0.0927889 -2.87284 0.0613317 -1.44534 34.7312 1.03188 11.0831 1.01749 6.30055 59.171 -6.31969 20.3649 -2.46796 12.5157 33.8694 -2.85726 12.593 -1.45958 8.18795 -31.8003 0.207741 -10.2348 0.0691688 0.366409 0.077313 -3.16346 -298.146 -2.00523 -94.8208 -0.68145 1.20386 -0.62672 -28.5502 -1152.87 -23.8003 -373.5 -8.03711 -23.9349 -8.09973 -117.357 1602.19 -106.503 546.094 -33.5781 -36.9678 -35.8537 189.787 -350.381 -1814.86 0.00340098 0.00881324 -0.0358341 -0.0848321 0.648721 -0.291103 0.0562089 0.00042449 0.0162582 -0.0362003 0.00634985 0.378459 0.141153 0.119928 -0.0451578 0.071313 1.58597 0.947288 0.538314 1.63909 0.420903 -3.0627 -1.72278 -1.03514 0.92962 -0.8677 -45.5908 1.00485 -16.2596 -0.691992 -10.4896 0.696735 0.00356441 0.211851 0.000206141 -0.298536 -0.00111294 0.0573422 12.1888 3.03122 3.92972 1.00902 -0.964966 1.00946 1.22226 -52.6447 -21.0069 -17.7684 -6.88087 -36.3366 -6.79251 -6.09427 -82.9298 -31.4911 -27.9239 -10.8583 16.3886 -10.7005 -9.49084 7.67674 51.7566 0.00898376 0.0258783 -0.122834 -0.250316 2.14311 -1.01 0.148477 0.0169446 0.0593389 0.0813843 0.0439758 1.11127 0.0049751 0.418859 0.392545 0.306979 5.43646 -0.61647 1.67081 -1.08832 0.999114 -9.03719 2.29584 -2.80211 0.32051 -1.91143 -150.613 1.12929 -49.8731 2.59846 -31.0638 1.84044 0.140173 0.69507 0.0452232 0.674141 0.0509188 0.285643 35.7901 0.108376 12.9713 0.0383156 8.44191 0.0605369 5.0144 -180.458 13.491 -57.047 4.52782 23.8618 4.32159 -16.9441 -244.703 40.2862 -77.8412 12.7941 4.62762 13.4587 -23.5054 20.2783 144.334 -0.00688941 -0.0185284 0.0802499 0.178563 -1.43092 0.654826 -0.113863 -0.0159746 -0.0313418 0.0114128 -0.0192698 -0.795647 -0.0333003 -0.232469 0.128527 -0.136799 -3.55175 0.645275 -1.30854 0.228962 -0.750449 6.44668 -0.863414 2.26854 -1.92872 1.43269 100.562 2.4572 32.8831 2.32438 20.4909 -1.41138 -0.132123 -0.415988 -0.0457528 0.0930758 -0.0451472 -0.102059 -25.625 -0.716105 -7.83951 -0.238847 2.74989 -0.247993 -2.14234 117.897 -14.1808 42.0714 -4.45625 -4.92173 -4.74934 15.8451 174.559 -14.7605 60.3957 -5.52988 -33.9903 -5.24498 21.5924 -15.5509 -106.824 -0.199477 -0.202303 -1.22039 0.902049 -0.411732 0.964708 -3.29681 0.0104795 -1.07324 -0.057244 -0.641815 -8.68731 -0.0970761 -2.82703 -0.334061 -1.71646 54.013 -0.416719 18.2584 -0.773908 10.8717 32.5668 -2.41212 11.0032 -2.73107 6.78331 28.9357 -3.07553 7.50608 -2.38013 4.57696 -40.8655 0.0832796 -13.4144 0.02232 -0.508819 0.0367254 -4.33877 -279.788 -2.09648 -91.7969 -0.668829 -7.27867 -0.647207 -29.654 -1792.91 7.72036 -603.479 2.43859 14.9202 2.97216 -205.02 881.821 -39.3723 296.855 -12.9453 -45.1267 -13.2994 100.885 -450.263 -2113.08 -0.316781 -0.292475 -2.23824 0.832926 2.98258 0.298546 -5.23552 0.0111894 -1.78181 0.0925471 -1.06983 -12.5595 0.0844225 -4.42896 0.382183 -2.72207 99.0616 -1.85808 33.645 -1.77426 20.2609 30.0712 2.7777 9.48668 1.50226 5.96447 -209.61 -6.3899 -69.1621 -2.64686 -40.9219 -64.8966 0.0871942 -21.9427 0.0203713 0.707962 0.0255881 -7.52496 -404.498 1.79506 -140.053 0.596937 8.05255 0.582693 -50.1671 -3288.25 38.3644 -1110.31 12.7122 35.2175 13.1119 -379.692 814.248 53.9924 261.953 17.9989 30.9717 17.8821 81.1259 -715.042 -3271.26 -0.271162 -0.277413 -1.68349 1.06339 0.892444 0.479846 -4.48156 0.0322395 -1.3922 0.0314469 -0.778783 -11.9127 0.0853918 -3.68635 0.159411 -1.96258 74.5092 -0.339824 24.6371 -0.610953 14.7176 38.3918 -1.71992 12.4194 -1.11383 8.14046 -62.7191 -4.70942 -22.5093 -3.16034 -13.305 -55.5509 0.261904 -17.6837 0.0804899 0.211234 0.0967468 -5.34236 -383.666 1.81677 -121.793 0.602031 3.2773 0.577046 -36.5323 -2473.26 5.449 -820.313 2.05719 10.4771 2.12241 -270.883 1039.55 -26.1311 339.991 -9.52864 -15.1866 -7.95439 109.149 -612.069 -2879.51 -0.00327223 -0.00121494 -0.0236931 0.0176485 -0.0234212 0.0241404 -0.054081 0.000129752 -0.00239265 0.151996 0.0118297 -0.052172 -0.270906 0.0275151 0.282472 0.0823528 1.04862 -0.00614442 0.346411 -0.753198 0.178063 0.637165 -2.57975 0.618994 -1.09168 0.825302 1.64599 -1.23377 0.387259 0.416947 0.186041 -0.670358 0.00101778 -0.0943372 0.00341425 1.25545 0.00800402 0.0575956 -1.68028 -5.8167 0.404019 -1.94442 6.06433 -1.94653 0.78793 -34.808 0.106824 -11.5377 0.342626 16.6249 0.165586 -3.79833 17.2527 -46.4869 13.0957 -17.1606 -19.6248 -16.0666 9.27778 -7.38612 -28.4943 -0.0103378 -0.0038428 -0.0748479 0.0557468 -0.0739144 0.0761834 -0.170855 -0.0534709 -0.070892 -0.182142 0.0015021 -0.165018 -0.00471698 -0.0766696 -0.559258 0.101678 3.31267 -0.0640976 1.05616 0.418378 0.761113 2.01263 3.67984 1.03724 2.45613 0.910218 5.19455 -2.26045 2.15343 -3.28739 1.93553 -2.11782 -0.442035 -0.821395 -0.145187 -1.50701 -0.160977 -0.351641 -5.31465 -0.101509 -2.23688 -0.0318645 -12.0098 -0.0779707 -1.05617 -109.961 1.32636 -35.6035 0.214188 -9.39371 0.35517 -11.1793 54.4967 66.6846 24.7945 23.5682 44.5948 22.9669 12.5296 -23.3346 -90.0337 -0.424147 -0.0655038 -3.19306 -3.69806 1.69507 4.12851 -7.00999 -0.169113 -2.41596 -0.228223 -1.41567 -2.81287 -0.141641 -0.934671 -0.412729 -0.559457 141.321 -3.65834 44.9667 -2.80769 26.8618 -133.511 1.74813 -45.8207 -0.436814 -26.914 -119.126 -7.32373 -41.025 -5.48056 -23.7232 -86.8919 -1.40454 -29.6298 -0.488079 -1.96202 -0.502357 -10.3237 -90.5928 -3.04512 -30.1375 -1.00593 -8.89605 -1.07775 -10.0058 -4691 77.0284 -1516.88 24.7799 56.3608 23.6322 -474.881 -3615.13 14.4603 -1229.84 8.80193 -24.9943 8.83997 -426.34 -957.39 -3423.72 0.431454 0.184386 2.94875 0.799211 -2.09534 -1.92697 7.13076 0.108301 2.32422 0.022244 1.46137 7.91791 0.193788 2.56609 -0.125837 1.70854 -130.508 1.14643 -43.9279 0.952479 -25.9389 28.854 -2.4685 9.51832 -1.84484 5.52798 147.256 1.11087 47.9631 0.254401 27.9711 88.3889 0.902138 29.0382 0.300888 0.261195 0.301533 9.40075 255.008 4.17191 83.44 1.36796 -2.6052 1.41696 26.7926 4332.07 -21.7421 1453.97 -7.52987 -15.7478 -8.25294 491.206 781.289 -40.8655 258.852 -16.7024 -29.6046 -13.805 85.3812 973.884 3828.01 0.320998 0.172689 1.97371 0.157096 0.241476 -1.78266 5.30522 0.041238 1.80397 0.118675 1.0959 7.41563 0.155361 2.67086 0.245533 1.62511 -87.3536 -0.684957 -29.5844 0.096834 -17.5257 5.67164 3.31352 1.63045 3.0873 0.490776 -16.9704 -1.2801 -4.57445 -0.00508383 -3.01195 65.7605 0.346116 22.222 0.11338 1.03825 0.123253 7.59904 238.832 3.34614 83.8915 1.14579 5.36236 1.13786 30.7788 2899.61 17.5857 977.221 5.41871 1.4246 5.0268 332.854 153.573 60.5404 46.5394 18.2343 56.4574 20.3649 12.5365 724.561 2952.13 -0.297367 -0.159178 -1.82498 -0.117018 -0.49513 1.8058 -4.91466 -0.0378402 -1.54357 -0.172418 -0.898879 -6.83543 -0.109092 -2.0594 -0.505498 -0.978338 80.7714 0.58291 26.913 0.0470647 15.7749 -4.2247 -0.902351 -2.01841 -1.21223 -1.13003 34.7967 0.247969 12.2853 -0.236439 8.16499 -60.9194 -0.317645 -19.5316 -0.0977252 -1.47813 -0.0998395 -5.99126 -220.146 -2.35188 -68.6861 -0.804816 -10.937 -0.83197 -19.7429 -2681.12 -15.1445 -893.8 -4.42744 -4.34017 -4.28004 -298.076 -114.394 -16.8298 -49.1783 -6.49708 -22.424 -6.15535 -23.6632 -671.22 -2732.46 -0.00115024 -0.00204323 -0.00170786 0.0186732 -0.00022303 -0.0185704 -0.0190103 -0.000505295 -0.00906836 -0.064533 -0.00373633 -0.0877406 0.217468 -0.0439449 -0.11054 -0.0298349 0.0755876 1.10764 0.0153848 1.90126 -0.063514 0.674159 1.4911 0.0481008 2.15153 -0.0365745 0.0156741 3.16437 0.351739 2.00404 0.291599 -0.235642 -0.00419471 -0.101148 -0.00346193 -0.533483 -0.00530425 -0.0496888 -2.82582 4.66914 -1.25762 1.55812 -2.37447 1.5595 -0.633335 -2.50906 -24.5134 -0.619549 -8.20057 -42.0767 -7.93384 -0.0535806 18.2544 27.0029 2.90175 9.71263 38.9248 9.25472 -1.1556 -2.59634 -14.7555 -0.0138761 -0.0385227 0.0589347 0.103179 -0.692758 0.301204 -0.229334 -0.024422 -0.0852242 -0.103605 -0.0600558 -1.65424 -0.00222476 -0.588691 -0.470788 -0.403454 -2.60837 0.767349 -0.764705 1.31608 -0.461713 3.72507 -2.83532 1.16936 -0.724624 0.831147 48.6856 0.144639 15.9972 -0.316675 9.6672 -2.84269 -0.202045 -1.02046 -0.0650418 -0.85864 -0.072577 -0.38835 -53.2775 -0.0500835 -18.5614 -0.0176831 -10.1285 -0.0471992 -6.71935 86.5822 -16.9084 26.5533 -5.70045 -29.0175 -5.4149 7.30983 100.865 -50.705 32.3446 -16.4892 -12.6032 -17.0265 9.94082 -31.3213 -218.688 -0.0353275 -0.0628974 -0.0457647 0.561673 -0.0509682 -0.556836 -0.583867 -0.0290813 -0.191586 0.00797847 -0.106455 -2.70094 -0.0486316 -0.885326 0.149389 -0.484207 2.02548 0.764402 0.54591 0.278008 0.214363 20.2781 0.659719 6.89825 -0.527486 4.21732 3.58194 9.32929 1.00483 3.7034 0.657094 -7.23729 -0.240905 -2.38821 -0.0831167 0.0595953 -0.0841978 -0.779025 -86.988 -1.04795 -28.6773 -0.350612 3.17456 -0.363219 -9.34148 -67.2339 -16.972 -19.5593 -5.38826 -6.23485 -5.68798 -4.65464 549.077 14.5056 185.689 4.61792 -6.92336 4.6898 63.6474 -79.7417 -453.606 -0.596124 0.210089 -2.99337 -2.64313 -0.713693 3.05513 -9.8523 -0.159428 -3.37169 -0.254058 -2.10022 9.02167 -0.0760142 3.00383 0.0449289 1.99583 132.483 -5.50779 43.8077 -5.4398 25.3244 -95.4252 -11.6812 -32.4282 -6.77262 -20.4183 50.1569 0.555912 16.155 -0.555415 11.231 -122.124 -1.32737 -41.4465 -0.455074 -2.20635 -0.478757 -14.3178 290.557 -1.61948 96.79 -0.503566 1.07479 -0.518991 32.1811 -4397.63 118.201 -1458.6 36.928 114.969 37.0316 -481.217 -2583.86 -223.082 -873.209 -83.953 -134.485 -76.5258 -298.376 -1345.58 -3925.89 0.456638 -0.145793 2.21871 1.82538 1.64543 -2.73977 7.54697 0.0684576 2.6643 0.199183 1.76681 -6.26065 -0.0356505 -1.77725 0.0990909 -0.781954 -98.1971 4.58429 -32.5784 3.99289 -18.7737 65.902 9.76652 23.3179 5.21409 15.2666 -115.637 -0.0852456 -37.2569 -1.17353 -22.977 93.5481 0.573305 32.4223 0.200995 1.72787 0.227834 11.6327 -201.634 -0.774216 -60.5705 -0.241728 2.05116 -0.254258 -15.7769 3259.56 -98.7179 1083.51 -31.0534 -84.3498 -31.1469 359.098 1784.45 184.74 619.703 68.9686 102.568 62.8702 222.447 1030.73 3051.67 -0.534079 0.173434 -2.62332 -2.22863 -1.23465 2.89086 -8.82686 -0.0987933 -2.93315 -0.149914 -1.81973 7.4476 0.0747176 2.75015 0.106574 1.82822 116.104 -5.36376 38.2225 -4.31518 21.9795 -80.4605 -9.44231 -27.113 -4.17307 -17.3565 86.7685 1.60753 29.3289 1.65884 18.8346 -109.413 -0.825277 -36.4086 -0.278072 -1.33461 -0.297979 -12.0871 239.861 1.61469 85.7084 0.515364 2.37916 0.534656 32.4334 -3853.97 115.469 -1274.53 36.6812 90.7504 36.4143 -417.96 -2178.66 -180.751 -732.124 -68.6186 -85.6412 -63.4664 -247.445 -1205.53 -3560.65 0.00420401 0.00380754 0.0306091 -0.0626976 0.0191567 -0.0108415 0.0694807 0.000260645 0.0146433 0.0608143 0.0198186 0.163504 -0.245613 0.0361491 -0.0205782 0.0828095 -1.35472 -0.391403 -0.476656 -1.30921 -0.273917 -2.26358 -2.73221 -0.669996 -0.763882 -0.196486 -1.3463 -1.34605 -0.350324 -0.438665 -0.177152 0.861245 0.00222382 0.216804 0.00338977 0.503301 0.00510577 0.0256055 5.26589 -5.27333 1.36145 -1.75685 -0.43984 -1.72613 0.190092 44.9685 8.69914 15.5501 2.88682 29.0273 2.8681 5.56234 -61.2917 -49.6105 -18.9221 -16.5109 -14.0793 -16.8247 -5.37251 9.48934 43.1962 -0.0739045 -0.0521239 -0.656586 -0.497295 0.711244 0.688979 -1.22144 0.163758 -0.400342 -0.224103 -0.243036 -2.23831 0.0114003 -0.738589 -0.924267 -0.477052 29.0596 2.72142 9.98803 -0.399404 6.20699 -17.9539 -16.1579 -5.335 -13.2616 -3.1202 -49.9848 -8.5845 -15.5543 -13.2527 -9.11182 -15.1403 1.35201 -4.99236 0.434002 -1.86516 0.465969 -1.62912 -72.0881 0.241642 -23.8707 0.0754636 -19.8723 0.190993 -7.85216 -964.605 -61.031 -328.326 -20.7425 7.65176 -20.4508 -113.981 -486.144 -293.974 -150.459 -96.2281 -241.694 -94.2098 -42.6578 -166.818 -715.937 0.0595813 0.0548219 0.444413 -0.908861 0.251292 -0.119718 0.984716 0.0335752 0.280255 -0.0382898 0.132523 2.35416 0.0561181 0.626027 -0.294321 0.262185 -19.6691 -0.42128 -6.48409 0.0111014 -3.83947 -32.8127 -1.61698 -10.5244 -1.15361 -5.79382 -17.6603 -3.82651 -7.02427 -2.67445 -4.79208 12.206 0.278444 3.67361 0.0971205 -0.305727 0.0906642 0.961729 75.8195 1.20821 21.8686 0.398141 -6.29064 0.415613 5.02046 652.897 9.86937 216.113 3.10671 0.557611 3.40389 71.0654 -888.48 -33.3907 -288.953 -12.0166 -25.0292 -11.7034 -91.6252 134.488 614.719 0.165169 0.253496 0.739205 -2.07202 -0.564165 0.720293 2.72978 -0.0455447 0.928231 -0.0521771 0.549671 10.8857 0.0776949 3.64067 0.0652432 2.06428 -32.7162 -1.12518 -10.9889 -0.749319 -6.30501 -74.8064 7.04543 -25.4889 3.81133 -16.6667 39.6483 -1.18352 11.425 -2.80356 5.76971 33.8369 -0.373617 11.4343 -0.122939 -0.40155 -0.133667 3.91994 350.589 1.68343 117.136 0.536549 1.53371 0.497326 39.2593 1085.98 25.8089 363.975 9.00752 17.918 8.54498 122.507 -2025.56 117.602 -685.752 35.9968 59.2142 37.856 -235.267 372.821 2001.8 -0.166525 -0.255275 -0.752116 2.08206 0.666956 -0.768092 -2.7522 0.0421429 -0.986929 0.133697 -0.663566 -10.962 -0.0766959 -3.88827 0.367447 -2.58384 33.2876 1.28716 11.4685 0.865487 6.81864 75.1687 -6.08384 24.9595 -3.25629 16.0788 -46.8723 2.44744 -14.2082 4.22041 -7.61865 -34.1147 0.345483 -11.9503 0.11687 1.07495 0.117339 -4.36813 -353.049 -1.66208 -122.726 -0.563442 7.75567 -0.538505 -44.2648 -1104.95 -29.4092 -376.698 -9.90998 -20.5121 -9.95881 -131.155 2035.37 -100.197 677.287 -30.5328 -49.1484 -32.2477 224.75 -375.881 -2017.35 0.164337 0.252384 0.731702 -2.06563 -0.505005 0.69184 2.71605 -0.0409954 0.883415 -0.0405833 0.530763 10.8379 0.0759505 3.4561 0.0468548 1.99047 -32.3841 -1.28008 -10.1885 -1.25853 -5.72627 -74.5756 7.88252 -25.6365 4.14121 -16.4777 35.4907 -0.62881 10.2718 -1.20361 5.29892 33.6666 -0.336037 11.045 -0.112479 -0.305892 -0.119892 3.5616 349.051 1.64591 113.002 0.557869 1.13831 0.511541 35.4271 1074.96 29.2274 345.038 10.0134 29.173 10.0634 106.25 -2019.31 132.742 -687.72 41.1022 65.1985 44.0962 -238.584 370.944 1992.2 0.0197329 0.0334086 0.0361173 -0.351012 0.0548981 0.320352 0.326131 -0.000750427 0.105573 -0.0228579 0.0605701 1.43464 0.21193 0.462696 0.0819333 0.26612 -1.5985 1.09163 -0.526449 1.77503 -0.271071 -12.6726 1.53125 -4.23122 2.18151 -2.66422 -3.85813 3.34661 -0.953809 3.82448 -0.499457 4.04253 -0.00587295 1.32207 -0.00377808 -0.18535 -0.00608617 0.424077 46.2046 4.55235 15.0701 1.51429 1.7767 1.4933 4.80568 53.0607 -24.1127 17.5521 -8.07405 -39.215 -8.10669 5.74669 -343.14 26.0188 -114.604 8.58032 37.7557 8.43943 -38.3245 44.5413 248.316 -0.0101138 -0.0171681 -0.0186717 0.179434 -0.0232999 -0.164961 -0.167153 0.0329993 -0.0594659 0.154492 -0.0374778 -0.737233 0.00129249 -0.25251 0.715728 -0.161128 0.826385 -0.759645 0.306356 -1.47692 0.184444 6.47814 -2.20327 2.25816 -2.1548 1.40726 1.63747 5.85471 0.225862 0.139331 0.0680194 -2.07193 0.272526 -0.721869 0.0878138 1.27485 0.0949052 -0.260845 -23.7437 0.0267192 -8.06069 0.00585615 15.3584 0.0445325 -2.78247 -27.431 16.7875 -9.83072 5.74666 32.6494 5.48951 -3.74337 175.411 -38.943 60.3031 -12.1962 -38.0673 -12.3538 21.267 -22.8289 -127.402 0.00955669 0.0267085 -0.0429679 -0.0268965 0.273783 -0.110126 0.157946 0.0234417 0.0481919 -0.0143452 0.0240529 1.14692 0.046415 0.363707 -0.162261 0.193387 1.9017 -0.831069 0.695817 -0.305564 0.438592 -0.971049 1.3748 -0.357042 2.08859 -0.259102 -19.2409 0.144115 -6.42547 0.027341 -3.92681 1.95781 0.193873 0.616011 0.0671773 -0.11683 0.0667711 0.180665 36.9383 0.998183 11.9147 0.331046 -3.4699 0.344345 3.70444 -63.125 18.3381 -22.4196 5.84568 6.68427 6.11874 -8.379 -26.2934 24.6929 -9.37411 8.70039 37.5778 8.37163 -3.52902 21.5715 151.134 -0.198524 -0.188221 -1.24127 0.768586 -0.513458 1.12453 -3.28106 0.0636076 -1.09063 -0.0488916 -0.604852 -8.08259 -0.0640308 -2.66713 -0.355236 -1.39249 54.937 1.17267 18.4562 -0.0425021 10.8677 27.7483 -4.02467 9.55657 -3.26897 5.7551 36.0848 -0.858522 11.7319 -1.01511 7.21583 -40.6701 0.522327 -13.5363 0.170135 -0.439626 0.186002 -4.50597 -260.312 -1.38612 -86.1989 -0.432545 -7.72594 -0.394872 -28.3889 -1823.58 -27.4774 -611.268 -8.94985 -1.30305 -8.73113 -206.008 751.351 -69.0983 256.208 -20.4696 -55.4541 -22.067 88.9872 -448.111 -2064.52 -0.322581 -0.288333 -2.22727 0.744218 2.51696 0.479352 -5.33138 0.0948854 -1.80922 0.110448 -1.11282 -12.3816 0.152306 -4.31521 0.407511 -2.69261 98.5759 1.01663 33.3223 -0.386636 19.9312 26.8686 1.38205 9.23835 1.08623 6.39698 -176.887 4.24963 -58.1135 3.04641 -34.5932 -66.0848 0.778731 -22.3015 0.255629 0.854846 0.265856 -7.61555 -398.768 3.25283 -136.974 1.06661 8.59855 1.10409 -48.342 -3272.13 -25.2374 -1101.37 -7.39642 4.53022 -7.72743 -374.349 727.529 28.3887 247.81 8.75231 23.0513 8.82069 86.1535 -728.133 -3303.3 0.295843 0.281294 1.90338 -0.894602 -1.33135 -0.558865 4.88948 -0.076305 1.5251 0.0284391 0.95633 12.0793 -0.119131 3.71936 0.116586 2.35248 -84.2409 -1.00833 -27.7745 0.136255 -16.4436 -32.2979 0.285954 -10.2262 1.1188 -6.00683 93.5644 2.67243 32.0679 2.97237 19.6322 60.6073 -0.625634 19.3443 -0.202251 0.288068 -0.219706 5.87816 389.034 -2.54096 123.098 -0.836995 2.65066 -0.825859 36.6377 2796.29 24.6553 925.674 7.59588 0.425118 7.85503 304.478 -874.541 1.02615 -282.018 1.06337 16.0572 -0.331555 -87.8764 667.781 3078.94 0.163877 -0.975449 0.0292009 6.38345 7.13716 -4.95368 2.70843 0.0432835 0.987268 0.316513 0.593696 -41.8878 -0.781572 -14.0101 -0.188382 -8.96345 -1.29239 9.87063 0.727533 7.91177 1.74301 230.462 8.29953 78.0349 -1.63736 50.7805 -501.585 3.49971 -162.073 2.9194 -96.3837 33.5722 0.360405 11.8927 0.143227 2.64494 0.161093 4.43248 -1349.06 -16.8398 -450.755 -5.62049 -4.55604 -5.67098 -150.959 42.8996 -218.394 -11.3279 -72.895 -175.029 -69.8683 -20.4771 6240.3 179.33 2103.79 72.4609 -0.0237667 60.9572 716.092 369.904 -1611.81 -0.268749 0.947625 -0.366342 -7.22114 -13.9811 8.91427 -4.44168 -0.288594 -1.67932 -0.299334 -1.26069 40.6929 -0.118619 13.2494 0.113137 7.52473 16.2138 -5.80171 3.63434 -3.49814 0.426269 -260.706 -3.92186 -89.3529 2.4214 -58.198 982.563 6.36186 318.716 8.42622 191.037 -55.0566 -2.3893 -20.0013 -0.766413 -2.52179 -0.856644 -7.74998 1310.58 -2.48991 430.146 -0.857955 2.92589 -0.979797 138.944 -538.201 127.937 -140.292 42.5497 76.7494 41.4744 -20.4032 -7059.21 -104.179 -2399.32 -41.2653 10.3014 -37.114 -829.676 -606.623 731.184 0.236274 -0.321552 0.945739 6.19604 4.80625 -5.77711 3.90496 0.347429 1.41396 0.129598 0.846183 -13.8081 0.159826 -4.52846 -0.308159 -2.86176 -41.8572 8.8814 -12.9753 4.83279 -7.65626 223.696 9.21824 75.5193 8.07927 44.7183 -337.774 -1.74651 -109.437 -5.09617 -67.2065 48.4037 2.87496 17.0685 1.00033 1.11333 1.01666 6.32005 -444.711 3.4123 -146.659 1.12255 -6.78503 1.1673 -47.8303 1389.41 -195.376 441.684 -61.0697 -105.237 -62.3422 133.118 6057.09 195.048 2037.97 73.4769 174.509 68.3719 691.205 533.32 857.283 0.316575 0.273047 2.0617 -0.641267 -1.37401 -0.786706 5.23212 -0.0177725 1.78159 -0.0481365 1.07037 11.7252 0.047387 4.02069 -0.187231 2.40688 -91.2479 -1.87475 -30.384 -0.949815 -18.2176 -23.1517 -2.31089 -7.89807 -2.74757 -4.79903 96.563 -6.09342 33.1622 -2.3254 19.9484 64.8544 -0.141598 21.9363 -0.0587214 -0.341005 -0.0510798 7.53312 377.629 1.03386 128.301 0.312867 -3.87693 0.329228 44.4244 3028.88 44.0233 1009.29 14.1052 24.7453 14.183 336.175 -626.886 -44.6797 -212.405 -13.9448 -52.5647 -13.6297 -73.1161 714.577 3212.72 0.202753 0.174626 1.28134 -0.593223 0.608813 -1.28355 3.35095 -0.0447185 1.21549 -0.0755182 0.790999 7.49881 0.0703453 2.80623 -0.220909 1.95005 -56.7105 -1.84726 -19.0654 -0.824466 -11.4704 -21.4172 3.89188 -7.48274 2.68674 -4.27947 -42.7861 -3.21106 -12.2613 -2.06191 -6.938 41.5365 -0.366164 14.6646 -0.127476 -0.587692 -0.121428 5.43404 241.511 1.52088 87.096 0.517642 -4.65162 0.506579 33.421 1882.45 42.4549 631.297 13.8741 20.5609 14.0348 213.026 -579.92 67.512 -199.675 19.6215 45.7553 21.2368 -70.5459 457.656 2056.88 0.339954 0.276886 2.33896 -0.492115 -2.31493 -0.759158 5.61851 -0.00797855 1.83861 0.149558 1.06085 11.8901 0.130748 3.84749 0.625386 2.09703 -103.519 -2.32167 -33.9478 -1.39904 -20.2978 -17.7669 -0.990166 -5.72227 0.489677 -4.20508 162.689 -3.18742 56.538 0.214489 34.07 69.6439 -0.0602758 22.9402 -0.0348899 1.29686 -0.0244747 7.46565 382.938 2.82395 125.172 0.955001 13.5728 1.00087 40.065 3436.21 54.2545 1133.47 17.4868 35.1874 17.8825 370.047 -481.079 -20.1491 -156.886 -5.14985 6.56266 -6.75872 -50.0791 767.349 3402.11 0.114031 0.0834053 1.00926 0.673799 -1.19811 -0.972131 1.88461 -0.00693332 0.647435 0.132062 0.389199 3.5816 0.688082 1.25631 0.66153 0.769216 -44.6683 -3.73427 -15.0296 0.389476 -9.23245 24.3262 10.6415 8.87075 12.1262 5.18513 84.2004 -5.17231 27.702 2.06584 15.899 23.3606 -0.0553972 7.94861 -0.0291324 1.11176 -0.0285795 2.75936 115.351 14.7788 39.7951 4.91898 14.2475 4.93608 14.1738 1482.72 83.8786 497.525 28.4566 -6.79462 27.8353 167.896 658.689 195.21 233.505 66.7279 222.013 64.3823 87.0883 257.391 1113.39 0.0103316 0.00885964 0.0773276 -0.158173 0.0583248 -0.0324354 0.170753 -0.0422337 0.0677034 -0.29021 0.0697092 0.380451 -0.00110269 0.144498 -1.20321 0.209204 -3.42241 0.235632 -1.15021 1.08654 -0.741275 -5.71053 3.77967 -2.23241 1.39067 -1.20127 -4.09895 -2.38218 -1.10452 -1.6845 -0.553908 2.11656 -0.348831 0.794905 -0.11213 -2.39634 -0.121763 0.323446 12.253 -0.0231434 4.4644 -0.00332613 -25.8294 -0.0498083 1.73839 113.604 -5.11925 38.0899 -1.69263 -23.9047 -1.54107 12.8289 -154.626 67.4977 -57.523 20.9505 24.372 22.1838 -23.0139 23.3206 104.698 0.0850969 0.0809614 0.632562 -1.29917 0.346741 -0.120629 1.40642 0.0342897 0.440246 0.00377888 0.16424 3.47665 0.0728288 1.04985 -0.141989 0.216565 -27.9963 -0.67333 -9.11365 -0.0221823 -5.33366 -46.9039 -1.52554 -16.0193 -1.19273 -9.14967 -24.3682 -4.1179 -9.51821 -1.56273 -6.50439 17.4332 0.284773 5.57715 0.097028 0.046489 0.0985593 1.69775 111.971 1.56858 34.9866 0.541607 -3.00621 0.549763 10.0775 929.311 15.6785 305.05 5.06706 1.63424 5.25092 98.547 -1270.03 -33.5444 -430.648 -10.6659 -27.5413 -10.9467 -148.347 192.082 885.778 -0.445961 -0.00775294 -2.4799 -1.45399 -0.711969 2.61041 -7.37052 0.0169446 -2.48262 -0.0837502 -1.54781 -0.332927 -0.0464399 -0.159283 0.155708 -0.0659795 109.757 -0.570658 36.2256 -2.17276 20.8923 -52.4935 -4.46419 -18.6671 -0.689184 -11.6071 50.0358 1.96364 16.6355 0.806593 10.914 -91.3608 0.132604 -30.6776 0.05765 -0.772062 0.0477427 -10.3774 -10.7224 -0.997578 -4.61174 -0.298215 3.33915 -0.290655 -2.26944 -3643.27 9.57745 -1206.9 4.76082 43.5993 3.39724 -397.216 -1421.38 -87.3074 -495.305 -29.759 -19.1677 -27.4058 -179.292 -1006.63 -3420.58 0.370933 0.00634703 2.04527 1.13349 1.23516 -2.49654 6.13051 -0.0604491 2.12525 0.0664497 1.33896 0.272554 -0.0864212 0.345984 -0.0713152 0.298834 -90.5211 0.82852 -29.9681 1.90984 -17.3663 40.9224 4.87115 14.2519 1.29879 8.8335 -86.8043 -0.788186 -28.4501 -1.61397 -17.4985 75.9904 -0.493358 26.0148 -0.169673 0.615641 -0.161245 9.11854 8.77803 -1.85517 8.40429 -0.595035 -1.52788 -0.639123 6.42807 3004.76 -15.8184 997.407 -6.72046 -38.5665 -5.51314 329.668 1108.07 93.172 380.702 30.363 28.6892 28.403 134.372 837.275 2844.81 0.535075 -0.0230121 3.12281 2.06975 -0.419888 -2.87017 8.84332 0.0094207 2.89536 0.213635 1.75456 -0.988185 -0.106978 -0.58358 0.237299 -0.471656 -138.211 3.20509 -45.2884 3.91928 -26.2675 74.7243 1.44453 25.562 -1.24788 15.9104 29.5088 2.80314 9.04848 3.69214 4.04668 109.617 0.0867514 36.1191 0.0167709 1.86137 0.031617 11.7452 -31.826 -2.2983 -16.0674 -0.745933 5.08298 -0.752355 -9.02208 4587.79 -67.0846 1512.52 -23.6823 -81.0865 -21.7509 492.97 2023.33 35.6444 686.823 8.64254 -12.9505 9.12441 237.281 1207.78 4009.33 -14 -0.426067 0.0236366 -2.25367 -1.4323 -1.1745 2.57254 -7.68704 0.0960807 -2.93649 -0.00754447 -1.88303 1.00259 -0.221953 -0.132435 -0.405111 -0.349982 85.5633 1.83125 25.0628 1.35915 12.3366 -54.7691 9.27382 -22.3585 6.0775 -14.9689 80.2643 0.264876 26.4359 0.322859 15.5282 -104.016 0.767349 -38.144 0.413168 -0.227884 0.305715 -15.1292 31.895 -4.69886 0.737505 -1.78414 -8.58175 -1.80858 -6.30386 -2436.39 -40.2234 -750.135 -10.6893 -31.6228 -10.4489 -210.409 -1570.72 168.198 -603.877 54.1323 109.554 58.2179 -257.097 -1251.1 -3376.02 0.584351 -0.0917817 3.34353 2.54312 -0.545287 -3.08703 10.5428 -0.391004 4.06962 -0.575997 2.7794 -3.89309 0.226275 -1.57971 -0.0692806 -1.21864 -126.941 -3.16016 -37.604 -3.15815 -18.5919 97.2454 -13.8913 36.642 -8.97179 22.9548 37.2644 0.252361 11.7499 -0.300537 6.15979 142.658 -3.39091 52.6955 -1.22031 -4.97682 -1.27889 21.1216 -123.849 4.76625 -47.2732 1.64733 -1.50823 1.47653 -19.7156 3614.61 68.0909 1120.89 17.76 68.5889 17.806 321.354 2788.9 -249.414 1013.77 -82.1215 -159.739 -87.1924 396.836 1715.88 4425.29 0.389637 -0.0226811 2.05654 1.28132 1.35737 -2.50842 7.02977 -0.350904 2.56441 -0.125529 1.51873 -0.962062 -0.186559 -0.334986 -0.0746253 -0.0548215 -78.0791 -3.96183 -23.0705 -2.31652 -11.6982 48.996 -5.89201 19.9185 -5.12792 14.2755 -92.7614 -0.227628 -31.1313 -0.387429 -18.8371 95.1226 -3.07459 33.7911 -1.03081 -0.986229 -1.10199 12.7098 -30.6057 -3.96469 -10.5074 -1.47815 -1.5923 -1.30989 -3.69694 2223.28 80.1908 688.315 25.5501 49.2874 24.6881 195.987 1405.15 -104.5 538.632 -36.5272 -92.0994 -38.9485 229.194 1144.13 3083.68 0.0132769 0.0369661 -0.0569651 -0.0870845 0.606862 -0.260896 0.23954 -0.113618 0.0882708 -0.137675 0.0486489 1.56798 -0.00392958 0.558964 -0.163235 0.349214 2.16275 1.59761 0.766655 1.44614 0.703119 -3.32999 -2.55707 -1.12285 -2.40731 -0.83021 -41.4723 -0.0614107 -13.7016 -0.098856 -8.22903 3.24131 -1.02185 1.15945 -0.34169 -1.23697 -0.35851 0.441659 49.8817 -0.0701784 17.4008 -0.0386537 -3.44628 -0.061037 6.31139 -61.5836 -30.4657 -21.4885 -9.47067 -27.5995 -9.74741 -7.94748 -95.5006 -49.4433 -32.1932 -17.9724 -46.4299 -17.7108 -11.0262 38.9861 235.342 -0.00424597 -0.00748562 -0.00660557 0.0699949 -0.00171428 -0.0687373 -0.0766052 -0.0538464 -0.00900527 -0.0890916 -0.00715403 -0.317516 0.309831 -0.0906107 0.280944 -0.00471708 0.250788 0.967795 0.0731531 1.97456 0.165969 2.67651 2.71164 0.549631 1.28859 0.183736 0.117152 -0.910611 -0.173717 0.346259 -0.0743284 -1.03657 -0.486735 -0.197376 -0.190936 -0.805281 -0.159668 0.0410614 -10.101 6.56836 -3.04479 2.28724 5.95519 2.28167 -0.794048 -7.14111 -18.3878 -2.19284 -6.09052 -37.5004 -6.70516 -0.592343 76.7594 52.29 19.129 18.1416 24.9616 17.4217 1.65848 -12.4678 -60.2953 0.0342593 0.0604391 0.0475947 -0.555567 0.0564635 0.542288 0.618101 0.0453904 0.197685 0.10604 0.114186 2.56364 0.428998 0.884057 0.575256 0.549511 -1.80699 -1.15326 -0.495655 -1.76848 -0.114529 -21.2441 0.00336855 -7.06206 0.509188 -4.43464 -3.85866 -1.95253 -0.928001 -4.01151 -0.536671 8.36376 0.417455 2.72039 0.116601 0.969434 0.10802 0.861241 81.5559 9.11989 27.8172 3.07458 12.2259 3.1189 9.69155 51.4534 22.0077 15.2033 8.20345 33.6942 8.67927 3.77575 -609.259 -3.46971 -203.444 0.75675 7.15854 -0.792374 -67.9278 100.598 486.641 0.467401 -0.149428 2.27638 1.87945 1.59979 -2.76904 8.43279 0.0162479 3.0411 0.293835 1.82839 -6.33827 0.135895 -1.69831 0.34303 -0.821029 -86.4254 1.3427 -27.9336 1.96212 -15.547 71.8677 0.076215 20.9934 1.99973 12.1058 -109.328 0.192055 -36.5979 -0.134157 -22.0099 114.107 0.255601 40.2184 -0.101142 2.826 0.0692574 14.925 -201.637 2.82892 -58.4375 1.11028 7.21178 1.10334 -13.6731 2460.93 -19.9731 807.396 -9.14349 -31.3666 -9.16756 259.48 2061.09 13.4129 632.849 -2.63938 46.9506 1.73242 173.705 1372.47 3277.25 0.591364 -0.207138 2.96769 2.6111 0.751723 -3.04734 10.6693 0.393462 3.43525 0.33945 2.16092 -8.78614 0.00441475 -3.12802 -0.06088 -1.70495 -112.672 5.20855 -38.392 3.56502 -21.544 99.8448 -7.65799 31.8288 -1.93135 19.0392 -51.372 -0.187171 -17.5267 0.510411 -10.825 144.37 3.68734 47.1647 1.12221 3.28398 1.19403 15.0235 -279.51 0.0198781 -97.4176 0.00763954 -1.37896 -0.0743455 -35.3098 3208.3 -91.6838 1090.09 -32.1164 -60.0088 -32.8452 374.636 2863.44 -129.805 930.123 -54.3846 -24.8156 -47.391 294.221 1736.47 4084.02 0.529568 -0.171941 2.60271 2.20587 1.25992 -2.88948 9.55438 0.218387 2.93123 0.295146 1.73039 -7.2932 -0.158459 -2.57287 -0.305801 -1.9573 -98.8151 1.85265 -34.1845 2.58785 -19.0312 84.3495 -3.4951 26.6982 -0.0614561 14.7355 -86.1015 -0.238197 -29.1165 -0.136571 -18.1167 129.284 2.09358 40.9276 0.577762 2.86114 0.630895 12.2241 -232.016 -3.42187 -80.363 -1.27521 -6.55844 -1.17922 -28.7524 2813.73 -28.8627 965.785 -10.7364 -42.4019 -11.3698 338.745 2419.05 -52.7917 782.121 -26.4034 9.05606 -21.6901 244.811 1555.02 3704.03 -0.00531189 -0.0140072 0.0590591 0.134739 -1.06011 0.480358 -0.0958363 0.0775476 -0.0429843 0.104977 -0.0276802 -0.59414 -0.00777334 -0.218517 0.12674 -0.127768 -2.24225 -1.27922 -0.68018 -1.20458 -0.431808 5.15222 1.99587 1.70621 2.1647 1.129 72.4466 0.852979 23.8574 0.600807 14.2968 -1.2968 0.698312 -0.533055 0.234515 0.944993 0.247308 -0.248606 -18.9011 -0.169847 -6.73591 -0.047059 2.68203 -0.0274134 -2.53401 63.8474 24.4266 20.1019 7.44932 23.0193 7.74113 6.21043 147.76 39.0167 49.2156 14.2187 42.0125 14.1743 16.4387 -15.5978 -91.4562 0.00178471 0.0046033 -0.0186486 -0.0442558 0.337971 -0.151272 0.0321994 -0.0282246 0.0262731 -0.0815523 0.0269469 0.195257 0.205613 0.0694461 0.0449244 0.0112952 0.708017 0.847255 -0.125005 1.55734 -0.330789 -1.69228 -2.90283 -0.591768 -2.06414 -0.140892 -23.0966 -0.319215 -8.30412 -0.539745 -5.25968 0.435703 -0.254196 0.285825 -0.0978847 -0.735008 -0.0940376 0.191765 6.21164 4.36236 2.16348 1.51543 0.954725 1.4835 0.784831 -20.1605 -16.1287 0.10268 -5.42046 -29.6114 -5.11731 4.56284 -48.5329 -55.7815 -16.7647 -19.6029 -39.6702 -19.6904 -5.99275 5.24059 30.3727 0.00931991 0.0279088 -0.138778 -0.270315 2.39561 -1.14461 0.168148 0.0187957 0.0519615 0.0435475 0.0163317 1.1838 0.263062 0.369467 0.363186 0.165654 5.26888 -0.903999 1.70812 -0.993818 1.11098 -10.3365 -0.0685471 -3.61904 0.754894 -2.45886 -163.714 -0.572877 -54.5779 0.767419 -33.0828 2.27528 0.171729 0.723669 0.0486502 0.396335 0.035581 0.222693 37.6599 5.58905 12.023 1.87104 7.71442 1.88149 3.66427 -150.03 16.8245 -49.3205 6.41776 18.5073 6.59794 -16.1725 -296.439 -3.03012 -102.485 -2.04732 13.1793 -3.13295 -36.6279 27.3669 171.967 -0.489844 -0.0508053 -2.9601 -1.60374 0.541629 2.61403 -8.8377 0.0496366 -2.75329 -0.00768526 -1.63686 -2.155 -0.1189 -0.939099 0.268258 -0.712319 112.384 -2.58517 39.6859 -3.17104 23.134 -61.3247 3.96373 -20.7175 1.25164 -11.1581 -37.0144 0.0789481 -11.9333 0.0957062 -6.67278 -119.586 0.333503 -38.2359 0.18735 -0.253078 0.216622 -11.6556 -68.5562 -2.53977 -27.5392 -0.873794 5.66779 -0.79091 -12.2525 -3200.09 41.9025 -1113.73 18.9434 52.5493 16.4528 -403.637 -1758.73 65.5819 -593.617 31.5397 16.4921 24.7039 -203.149 -1438.37 -4150.53 -0.329676 -0.047619 -1.90019 -0.824474 -1.1437 2.34797 -5.94797 0.200312 -2.03935 0.183322 -1.25273 -2.01985 -0.349756 -0.348821 0.0374765 -0.338954 72.1431 0.239844 24.616 -1.17063 14.078 -31.5267 -3.63996 -8.49929 -3.20315 -4.15589 78.159 -0.233946 25.6564 -0.0152571 15.3942 -80.4843 1.73009 -27.4144 0.608406 1.53007 0.644693 -9.56348 -64.2566 -7.43472 -14.5423 -2.55572 0.774633 -2.35451 -0.303649 -2054.25 -9.15706 -698.62 1.37836 17.3134 -0.736194 -243.796 -904.154 -74.8381 -264.041 -18.2665 -65.0661 -22.9723 -61.7551 -968.057 -2839.74 0.448135 0.062226 2.63169 1.30762 0.108822 -2.49416 8.08518 -0.225847 2.3762 0.171778 1.35492 2.63943 -0.144281 0.623225 0.465226 0.168235 -99.9152 -0.796446 -35.3905 1.30241 -20.4611 50.0015 -1.22604 17.2255 -0.551018 9.18114 -7.4368 0.404553 -2.62284 1.30729 -1.48169 109.404 -1.93281 33.6934 -0.619942 1.7177 -0.725631 9.40565 83.9671 -3.03782 22.5535 -1.19653 9.89307 -1.00993 3.96148 2845.05 21.4955 992.206 2.37223 -17.9254 4.70159 360.669 1433.99 -15.123 490.383 -13.1093 -4.47021 -7.69647 171.765 1315.9 3851.47 0.0409525 0.0369925 0.303115 -0.615454 0.184212 -0.0991945 0.738859 -0.188249 0.299541 -0.361025 0.115709 1.5691 0.0173173 0.603811 -0.545179 0.160929 -11.5081 0.654122 -3.73207 0.617829 -2.05958 -23.5341 3.55167 -8.54788 3.12066 -5.29653 -12.5888 -1.05271 -4.33753 -2.40392 -2.79043 9.99779 -1.68863 3.82231 -0.57212 -3.24142 -0.582031 1.60513 49.9172 0.380443 18.3559 0.137555 -11.5467 0.0320744 7.24667 327.69 -11.6828 107.748 -3.84459 -10.9453 -4.12524 34.9392 -674.934 63.9903 -239.228 24.0074 56.8103 21.791 -89.5741 120.252 460.025 0.0445545 0.0403034 0.330463 -0.670892 0.199083 -0.105698 0.803846 0.0738077 0.27251 0.167671 0.0975668 1.70954 -0.334144 0.530571 -0.318953 0.130205 -12.5464 -0.219779 -4.45058 -1.3945 -2.61275 -25.654 -4.89158 -8.61138 -3.50136 -5.05972 -13.6051 0.440321 -4.13014 -0.117944 -2.42453 10.8771 0.676207 3.67699 0.2573 1.52926 0.224349 1.24348 54.3849 -7.07231 17.2993 -2.43249 -6.74741 -2.47599 5.2022 357.255 4.97279 124.717 1.59713 27.3256 2.09522 45.375 -735.729 -97.7913 -247.269 -33.5152 -70.0553 -33.529 -83.5249 130.829 500.684 0.0814902 0.0573504 0.721889 0.549585 -0.781476 -0.758162 1.47023 0.232986 0.537263 0.00587678 0.316748 2.43262 1.48021 0.913134 0.421389 0.600731 -27.4074 4.16522 -8.81771 1.09564 -5.9483 21.0153 1.61833 7.35917 3.5401 4.62059 53.4053 3.07694 18.4328 -2.62113 11.2787 19.8943 2.12076 7.07561 0.59286 0.0835826 0.617076 2.65038 77.388 31.4133 27.9705 10.6863 8.96129 10.6418 10.7658 780.416 -77.3197 255.271 -28.9158 -18.9337 -27.7317 81.2459 602.698 34.4374 208.388 25.3321 70.2332 17.5799 74.223 239.287 859.266 0.724401 -0.692904 2.35758 3.17202 2.39129 -2.35382 13.0695 0.525379 4.21783 0.500652 2.67514 -29.3908 -0.0602347 -9.52187 -0.328328 -5.62646 -89.5084 5.90309 -31.6777 4.80024 -16.9254 121.293 14.0301 38.5971 8.36635 24.8766 -163.418 0.816025 -54.3894 -0.773633 -32.2102 176.849 4.90839 57.8633 1.64048 4.78808 1.61036 18.4164 -934.997 -1.52419 -305.901 -0.42412 -7.257 -0.518848 -98.1521 2548.72 -106.347 888.356 -34.6508 -85.0333 -35.8903 321.063 3478.57 288.425 1128.61 103.935 174.671 95.6897 352.952 2127.12 3486.9 -0.70338 0.670621 -2.28103 -3.05829 -2.44808 2.33289 -12.6903 -0.690628 -4.06463 -0.581368 -2.50741 28.4456 -0.18233 9.7352 0.0209651 5.96551 86.602 -6.55825 29.8294 -4.90374 15.9466 -116.945 -14.4617 -37.3765 -8.77196 -23.9765 167.299 -0.438854 54.9019 0.67545 33.1807 -171.717 -6.39418 -55.9063 -2.18175 -5.50833 -2.1483 -17.5574 904.929 -3.62815 307.082 -1.34458 0.728881 -1.20351 105.948 -2465.96 118.969 -843.95 37.5103 87.1957 39.1564 -293.762 -3353.85 -295.953 -1091.27 -104.355 -181.898 -97.5179 -343.543 -2065.39 -3393.22 0.717675 -0.685681 2.33289 3.13519 2.41041 -2.347 12.9482 0.720542 4.36645 0.45474 2.62708 -29.0844 -0.392012 -9.8424 -0.352017 -5.82442 -88.5711 6.33924 -28.8921 4.7543 -15.6121 119.885 11.6248 36.7999 6.89961 23.6815 -164.725 -0.0922346 -54.6317 -1.29668 -33.2061 175.207 6.66736 59.02 2.37952 4.37139 2.32384 20.0212 -925.25 -8.55808 -311.615 -2.93011 -7.75635 -2.82245 -105.922 2522.03 -114.686 832.472 -34.8978 -84.2249 -35.9694 271.618 3438.18 242.201 1089.71 84.2966 146.457 77.7902 322.434 2107.37 3457.25 0.044587 0.0769461 0.0878667 -0.774563 -0.0318425 0.733056 0.804432 0.158162 0.254338 0.220826 0.139502 3.26381 0.030379 1.16978 0.357446 0.725923 -3.33597 -1.3661 -0.907346 -1.06346 -0.159794 -29.6182 -1.9016 -9.13556 -0.530086 -5.44661 2.17608 2.52115 0.557461 5.9647 0.338968 10.8851 1.43717 3.51395 0.470886 2.00878 0.498349 1.07978 103.83 0.671686 36.3535 0.281427 7.61347 0.309521 13.2599 94.9905 26.1457 27.9213 8.17638 20.4147 8.6422 6.9247 -849.419 -41.2845 -270.059 -13.3465 -13.7274 -12.9253 -80.9177 130.925 627.429 0.00686698 0.0182538 -0.0236794 -0.0721975 0.374067 -0.160351 0.123893 0.0411976 0.041269 0.0957546 0.0235547 0.774269 -0.287521 0.233706 -0.0862547 0.100154 0.899016 -0.985528 0.262281 -1.71842 0.143134 -2.76073 3.42903 -0.886973 2.37959 -0.54871 -25.5634 0.0186357 -8.21972 -0.0739443 -4.70751 1.67644 0.373242 0.560117 0.148262 0.866371 0.138169 0.183332 24.6315 -6.09136 7.69519 -2.11058 -1.82159 -2.08091 2.21913 -25.5992 18.651 -7.86167 6.14583 32.5598 5.90803 -2.14265 -79.1749 65.1013 -25.85 22.4002 45.1612 22.7786 -8.18551 20.1641 118.734 0.0473227 0.08155 0.0924144 -0.823395 -0.0164637 0.775328 0.853789 0.0612849 0.259989 0.0430008 0.148674 3.45909 0.437455 1.12914 0.440667 0.667845 -3.50863 -1.0537 -1.21309 -0.674293 -0.470677 -31.4855 -0.180655 -9.85213 0.271508 -5.83367 1.12511 -2.10155 0.106426 -0.546821 -0.11204 11.5529 0.563886 3.63976 0.176288 0.405659 0.153085 1.06246 110.043 9.30676 36.1822 3.13042 9.3804 3.09278 11.7317 99.907 20.2264 34.2789 7.51215 13.0389 7.59001 12.1712 -902.971 -8.69184 -289.773 0.291135 1.37205 -1.58218 -88.7633 138.958 665.522 -0.184249 -0.263361 -0.927467 1.95229 0.5297 -0.44596 -3.32419 0.149593 -1.09284 0.138 -0.683665 -11.1709 0.0276457 -4.02838 0.0962151 -2.50991 35.2124 2.22192 11.7388 1.3968 5.9559 74.6529 -5.40093 23.7201 -3.57343 15.1838 -36.1991 -0.5768 -11.3469 0.686808 -6.72713 -44.9808 1.30649 -14.8982 0.450836 1.17578 0.406574 -4.87041 -355.376 0.492552 -124.948 0.148916 1.92894 0.170999 -45.9066 -1002.66 -44.4262 -335.749 -16.5495 -28.9114 -15.5648 -112.42 2140.97 -90.8429 693.952 -26.6203 -59.2666 -27.9977 216.925 -541.025 -2404.26 0.206707 0.286121 1.19105 -2.02368 -2.27202 1.03776 3.72937 -0.23267 1.2064 -0.213275 0.752434 12.1363 0.029424 3.93209 -0.206607 2.23524 -45.2198 -2.77039 -15.7235 -2.005 -8.784 -77.3828 5.76872 -24.4807 3.30984 -16.2044 155.268 0.449316 51.1704 -4.54263 30.1834 50.4636 -2.05068 16.5369 -0.642856 -1.8464 -0.650151 5.25722 386.089 0.725911 126.321 0.191108 -4.26054 0.180726 40.4903 1287.62 55.4764 443.482 19.5533 41.138 19.4996 157.456 -2219.26 97.4207 -717.287 28.1244 53.8958 29.4808 -222.673 606.971 2665.08 -0.172169 -0.246651 -0.84737 1.86426 0.0663664 -0.190227 -3.10625 0.166676 -1.05387 0.0890544 -0.584948 -10.4621 -0.08788 -3.48041 0.0667579 -2.09431 32.1714 2.2573 10.7643 1.66071 5.11262 71.2866 -8.46333 24.6441 -4.95427 15.3326 -4.53541 -0.211305 -0.988839 0.50525 -0.282102 -42.0319 1.46341 -14.2163 0.466963 0.738769 0.500305 -4.87435 -332.828 -1.95161 -110.819 -0.564749 1.31128 -0.680714 -36.8666 -916.071 -44.9037 -307.5 -15.922 -33.7145 -16.0504 -103.5 2044.43 -149.954 700.777 -49.5308 -86.0755 -49.503 246.49 -505.556 -2248.56 0.0245422 0.0219447 0.178164 -0.335493 0.103036 -0.0700416 0.442786 -0.194367 0.115783 -0.195573 0.036195 0.930825 -0.00989122 0.37772 -0.0423159 0.23358 -6.76422 0.538037 -2.44579 0.870812 -1.34543 -12.8288 3.59565 -3.70665 1.98353 -2.21372 -7.04138 -1.10699 -2.51593 0.74983 -1.81078 5.99151 -1.74764 1.71577 -0.585908 -1.75504 -0.633645 0.385501 29.612 -0.201964 11.3032 -0.093173 -0.888151 -0.074784 4.71712 192.609 -9.78193 68.1187 -3.22531 -16.0705 -3.06602 25.2844 -367.916 66.6122 -112.187 25.25 36.3676 24.546 -30.1581 72.0653 274.911 -0.113498 -0.0718679 -1.0048 -0.849019 0.958459 1.1362 -2.04772 -0.273109 -0.752647 0.110344 -0.449729 -3.04841 1.05719 -1.05637 0.80961 -0.708175 38.1486 -3.6569 12.7719 0.724521 8.67414 -32.4653 18.8462 -9.98079 10.257 -5.71495 -65.5001 1.43548 -21.3841 1.55868 -12.8131 -27.7084 -2.49017 -9.89409 -0.960993 0.952827 -0.854329 -3.75206 -96.9778 22.3958 -33.1864 7.69905 17.1401 7.64414 -11.6338 -1086.27 66.9848 -364.776 22.8554 -16.3494 22.5006 -124.147 -931.071 354.925 -295.389 123.671 192.169 119.331 -87.8697 -333.274 -1169.13 -0.0155511 -0.0139033 -0.112561 0.21201 -0.0655428 0.0449855 -0.280571 -0.0636485 -0.054009 -0.19097 -0.00734413 -0.589735 -0.504258 -0.198817 -0.87594 -0.112653 4.27352 0.318424 1.65264 1.08705 0.973246 8.10697 -0.440499 2.21587 0.153853 1.06889 4.47913 0.875297 1.78419 0.597924 1.2353 -3.79651 -0.577796 -0.91258 -0.165251 -1.72856 -0.145518 -0.0595077 -18.761 -10.6995 -6.30253 -3.58595 -18.5832 -3.65289 -2.12867 -121.687 -6.3174 -45.0755 -2.46416 -20.9264 -2.91025 -18.0641 232.499 -7.07339 68.4766 -6.05366 3.92488 -5.12429 16.3098 -45.6641 -174.191 0.160502 0.207609 0.878382 -1.43891 0.502926 -0.465057 2.89575 -0.0989752 0.915642 -0.0757049 0.524242 8.8061 -0.0438563 3.21477 0.0521502 1.99616 -33.3488 -1.02506 -11.971 -0.760822 -6.4084 -55.0218 4.37932 -17.3513 2.58563 -10.6827 -34.3694 -0.651677 -12.6901 0.333915 -7.90456 39.1835 -0.855408 12.6501 -0.318505 -0.622721 -0.257148 3.91991 280.145 -0.856204 99.3279 -0.260584 1.19402 -0.304038 37.0112 949.597 21.5872 334.182 8.21955 16.7119 7.83872 123.215 -1577.97 74.5763 -508.958 22.7894 42.7617 23.0519 -157.225 471.295 2019.11 0.242997 0.302135 1.54282 -1.76697 -2.64582 0.740788 4.38411 0.00442295 1.30595 -0.0745018 0.747535 12.8156 -0.0243494 3.97247 0.139688 2.53684 -58.5751 -0.900538 -21.1084 -0.850473 -12.1475 -67.5664 -1.49562 -22.3485 -0.433321 -13.6376 180.813 -1.72855 58.7575 -1.63214 34.709 59.3231 0.0965826 18.4275 0.00344696 -0.580922 0.0421731 5.22394 407.698 -0.408837 129.58 -0.150117 3.09061 -0.209151 38.9953 1667.91 20.8332 588.529 7.88483 20.1302 8.59292 219.048 -1937.73 -39.8354 -644.903 -16.4245 -16.4802 -15.1928 -213.822 713.533 3014.86 -0.22911 -0.295629 -1.32904 1.81198 1.47977 -0.514077 -4.13357 -0.0161782 -1.18955 0.0896704 -0.664033 -12.5397 0.0121835 -4.07423 0.345534 -2.29156 50.4586 0.815911 18.2304 1.12198 10.5537 69.2874 -2.43234 21.9362 -1.97521 13.6693 -101.126 0.114694 -33.429 2.11373 -19.6685 -55.9329 -0.199387 -16.9976 -0.0339668 0.722966 -0.0591047 -4.5765 -398.919 0.153133 -130.762 0.135267 7.20293 0.0715106 -42.148 -1436.79 -18.7087 -507.868 -6.73491 -24.732 -7.06036 -188.602 1987.09 -34.9781 642.564 -14.558 -29.3604 -12.2687 200.135 -672.755 -2879.7 -0.0408248 -0.0720521 -0.0572685 0.663269 -0.0648718 -0.645924 -0.736555 0.14615 -0.240014 0.114025 -0.138499 -3.05622 -0.0001577 -1.08926 -0.00459761 -0.679634 2.17427 -1.45579 0.538872 -1.62948 0.0711865 25.3625 -1.63815 8.21192 -0.517276 5.18131 4.43327 2.43924 1.07346 -3.49546 0.380843 -9.96661 1.30888 -3.28183 0.434972 1.01329 0.464382 -1.06726 -97.2264 -0.0289988 -33.9117 0.0127787 -0.128047 -0.0048639 -12.2975 -61.9115 27.4966 -17.2014 8.57792 30.7847 8.46798 -3.42238 727.37 -27.101 238.693 -9.55432 -6.81365 -8.95018 77.0053 -119.877 -580.006 -0.00643362 -0.0113439 -0.0105183 0.106843 0.00110609 -0.104982 -0.116074 -0.0524896 -0.0102782 -0.121119 -0.00420371 -0.48117 0.314091 -0.143648 -0.0763395 -0.0520926 0.399338 0.98236 0.129864 1.47451 0.111752 4.08553 2.72725 0.808036 1.45358 0.675924 -0.0755889 -0.916694 0.320333 -1.04085 0.355815 -1.57065 -0.475006 -0.268697 -0.180398 -1.09502 -0.184747 0.0791278 -15.3073 6.65733 -4.74848 2.28728 -1.62385 2.22228 -1.3543 -11.371 -18.6737 -3.74573 -6.44735 -28.018 -5.29564 -1.28408 117.169 52.8227 28.6077 16.7426 28.2869 16.793 2.37878 -18.8916 -91.3661 -0.012701 -0.0350545 0.0525515 0.0982118 -0.632754 0.273823 -0.229149 -0.0356097 -0.0733898 -0.0663055 -0.0299466 -1.4869 -0.391142 -0.472025 -0.493725 -0.237761 -1.99518 1.27001 -0.65099 1.32051 -0.572584 3.75548 0.161712 1.35043 -0.634826 0.963751 43.2417 0.0886757 14.2336 -0.167116 8.53239 -3.1007 -0.324195 -1.00945 -0.0918393 -0.602901 -0.0788964 -0.324481 -47.3022 -8.30798 -15.2702 -2.79601 -10.486 -2.79187 -4.7661 56.8121 -23.9813 18.7555 -9.00773 -24.9316 -9.18684 6.28303 107.703 3.71657 37.9149 3.51107 -11.6819 3.68796 14.0086 -37.2949 -224.07 -0.316575 -0.273047 -2.0617 0.641267 1.37401 0.786706 -5.7116 0.166339 -1.96159 0.255326 -1.16991 -11.5818 0.480185 -4.27099 0.523751 -2.82684 78.2748 3.00973 25.7714 1.46539 14.0019 24.5211 4.00306 9.31149 2.58819 5.86171 -93.8987 1.05731 -32.232 -0.456401 -20.0955 -77.2859 1.42668 -26.3546 0.44219 2.18453 0.461235 -9.16949 -368.447 10.0867 -131.547 3.25268 10.9922 3.39237 -49.6145 -2228.85 -62.1295 -740.215 -22.3574 -33.1436 -21.677 -242.708 703.24 80.615 257.006 30.4568 52.4586 28.3748 101.618 -929.587 -3511.55 -0.202753 -0.174626 -1.28134 0.593223 -0.608813 1.28355 -3.65804 0.21888 -1.1526 0.157828 -0.698801 -7.40709 0.0727012 -2.32458 0.11795 -1.45097 48.6477 2.79453 16.7994 1.2586 9.29006 22.684 -3.89646 6.95952 -1.71169 3.8987 41.6056 0.27867 12.2905 -1.06275 7.06228 -49.4983 1.9272 -15.9434 0.584251 1.3477 0.600069 -4.87392 -235.639 1.4797 -75.5001 0.513608 2.42751 0.543037 -23.1138 -1385.23 -56.1535 -474.897 -19.5597 -27.2022 -19.1754 -165.793 650.554 -70.724 206.121 -21.6986 -29.9749 -21.8385 60.6556 -595.361 -2248.14 -0.339954 -0.276886 -2.33896 0.492115 2.31493 0.759158 -6.1334 0.266119 -1.87572 0.207475 -1.16636 -11.7446 0.484967 -3.85219 0.2868 -2.2753 88.8014 3.50435 30.2177 1.65326 17.1892 18.8178 0.0863324 5.66037 0.0118491 4.37817 -158.2 -1.19924 -53.4339 -2.15043 -32.2085 -82.9935 2.32134 -26.2195 0.67864 1.74409 0.7524 -7.75633 -373.628 10.1868 -123.24 3.5316 5.96521 3.33985 -40.2502 -2528.59 -72.1906 -858.373 -24.0584 -37.4262 -23.7269 -293.913 539.674 4.78109 168.83 -2.66295 2.50903 -0.334853 48.7092 -998.237 -3714.53 -1.20479 3.14351 1.32498 -4.88584 -8.1129 -1.69668 -21.7367 -1.77452 -8.0791 -1.73954 -5.22312 133.338 -1.96838 44.3079 -0.818031 26.8374 -50.3045 -12.6175 -13.712 -7.20728 -6.98459 -186.828 -29.6698 -59.7672 -26.6357 -41.4394 554.427 -2.84693 188.018 -0.943281 113.861 -294.128 -16.2889 -105.836 -5.48676 -16.1442 -5.79194 -40.5565 4241.82 -40.627 1411.33 -13.7104 -16.0167 -13.5678 468.757 1432.4 242.73 421.601 76.8457 140.239 79.7162 105.567 -5358.02 -598.346 -1744.44 -225.267 -531.917 -217.655 -551.65 -3537.74 1073.56 0.61848 -2.44829 -2.68975 5.52066 10.0293 -0.509011 11.1585 1.14064 3.73049 1.37767 2.30485 -103.849 0.984193 -34.5774 0.312105 -20.1675 102.12 6.49796 29.7328 5.80747 13.4853 211.102 32.6707 68.2093 21.6567 44.8633 -685.391 3.33695 -223.314 8.11211 -132.092 150.99 10.4339 50.5698 3.90689 12.6598 3.80574 16.9722 -3303.69 20.0015 -1100.65 6.63805 5.58154 6.63406 -366.488 -2907.82 -129.869 -891.875 -40.1304 -117.192 -40.3851 -248.962 6054.19 659.76 1984.03 242.408 439.666 238.356 633.833 1816.09 -3431.83 -0.173732 -0.874742 -5.11327 -8.98186 -6.8804 13.0103 -3.13444 -0.0193185 -0.176065 -0.133077 0.481103 -37.1038 1.40608 -12.1417 0.766766 -6.83852 194.131 -9.77715 62.2731 -9.91243 35.269 -343.454 21.0131 -107.467 10.2977 -63.2677 470.199 3.67083 155.575 9.14849 93.5287 -42.4133 -0.214797 -6.34035 0.283956 -1.26564 0.48579 3.30436 -1180.37 29.5092 -388.744 9.75993 15.8911 9.72713 -126.608 -5527.83 173.212 -1804.63 65.8529 174.96 65.6505 -579.041 -9849.9 344.62 -3160.88 144.285 155.226 142.399 -966.345 -510.143 -4429.26 1.13773 -2.06846 0.366644 2.33532 3.09493 2.15767 20.5267 0.235033 7.86205 0.719557 5.21694 -87.7376 1.74406 -28.7911 0.877336 -16.9369 -13.9201 -2.12214 -4.52153 -0.837407 -2.32905 89.2994 10.3466 35.5186 8.65836 25.2015 -211.505 2.17848 -71.3015 2.6792 -43.0155 277.755 2.38561 102.043 0.904941 6.91786 1.04161 40.5577 -2791.16 36.2522 -920.948 12.1837 17.7302 12.0544 -300.814 396.37 41.1731 130.468 13.3518 16.8437 12.7756 41.6953 2561.01 212.676 966.704 85.9221 176.373 82.8985 401.103 3340.81 2093.02 -0.953346 1.72304 -0.275657 -1.90021 -3.05054 -1.60649 -17.2001 -0.421182 -6.17732 -0.929744 -4.03372 73.0858 -1.66938 24.6003 -1.16521 14.5685 10.4656 1.01496 4.60768 -0.0748547 2.91534 -72.6616 -8.25429 -28.9562 -7.06564 -20.3075 208.47 -1.85368 69.5974 -2.40074 42.0585 -232.741 -4.02183 -81.802 -1.40992 -8.74477 -1.5506 -30.2203 2325.05 -34.7915 780.242 -11.5919 -23.982 -11.5645 263.605 -298.006 -19.935 -121.027 -7.05097 0.708876 -6.64189 -55.1236 -2083.86 -169.904 -787.648 -66.0517 -143.903 -64.5222 -327.889 -2799.39 -1789.04 -1.28572 2.36014 -0.452622 -2.74107 -2.96095 -2.62502 -23.1968 -0.954747 -8.71144 -0.927431 -5.8206 100.11 -2.14369 33.3753 -0.977212 19.6507 17.1844 -3.24329 5.25439 -1.32011 2.30606 -104.815 -11.8081 -40.8542 -9.03245 -28.6576 202.348 -2.5375 68.0737 -2.57208 41.3 -313.885 -8.91262 -113.754 -3.20328 -8.84859 -3.35871 -44.2754 3184.75 -44.6239 1061.93 -14.7622 -19.7248 -14.8986 354.261 -489.319 60.4711 -154.847 19.7795 23.8906 19.0759 -46.1194 -3005.98 -243.199 -1118.69 -101.217 -185.407 -95.0709 -454.964 -3775.38 -2287.22 0.0542735 0.0364584 0.484996 0.39502 -0.484167 -0.537755 0.979195 0.74956 0.311745 0.177551 0.178002 1.54645 -0.000401976 0.456997 -0.338128 0.287583 -18.4134 5.35255 -5.98321 1.95559 -4.01163 15.105 -14.0486 4.64865 -5.1325 2.49645 33.0875 -4.10454 11.1039 -3.12811 7.05998 13.2499 6.77439 4.29678 2.2268 1.62203 2.30186 1.36594 49.1966 0.00445576 15.1621 0.10462 -7.1557 0.0955178 4.24429 524.317 -100.433 172.624 -31.6329 -35.8702 -31.9473 56.1647 433.196 -266.086 137.529 -96.8516 -96.2976 -89.9413 41.0501 159.368 566.284 0.0162283 0.0150733 0.116659 -0.234953 0.0642817 -0.038251 0.292788 0.0704313 0.118064 0.234614 0.0605343 0.639359 -0.356252 0.175457 0.219866 0.0982363 -4.4291 -0.301696 -1.41904 -1.08626 -0.799337 -8.98426 -5.06186 -3.26516 -2.69088 -1.86957 -4.39294 0.376989 -1.39164 0.523627 -0.907025 3.96183 0.639141 1.50894 0.25428 2.12252 0.271495 0.63001 20.3397 -7.55017 5.98262 -2.60138 4.66939 -2.50305 1.46806 126.117 6.00978 41.1399 2.13068 20.9219 1.34314 13.1731 -257.659 -98.2739 -91.3638 -35.0681 -52.5374 -34.3146 -34.3277 47.6525 183.724 -0.0284674 -0.0264425 -0.205686 0.41406 -0.112087 0.0653014 -0.513605 -0.0639276 -0.15114 -0.063017 -0.0349374 -1.12161 -0.504674 -0.324777 -0.65226 -0.116046 7.8091 0.366591 2.61441 0.401942 1.39392 15.8331 -0.501048 5.04624 -0.101561 2.74554 7.65992 0.902081 2.65411 -0.550334 1.65715 -6.94979 -0.583326 -2.1421 -0.17616 -0.57915 -0.137129 -0.595315 -35.6812 -10.7127 -10.8552 -3.60023 -13.8446 -3.52793 -2.93695 -222.362 -7.4574 -74.67 -2.95088 -8.16146 -2.97772 -25.0816 454.076 -6.94574 147.475 -6.36299 -0.0213159 -5.3132 46.5474 -83.5913 -322.291 -15 -0.0174024 -0.0412 0.144942 0.419319 -2.84762 1.24522 -0.305388 -0.0715672 -0.131564 -0.114357 -0.098295 -1.73272 -0.0232124 -0.725733 -0.24359 -0.531775 -5.89945 0.82031 -2.15862 0.907197 -1.40991 17.2268 -0.912286 5.84455 -1.38703 3.9423 185.71 -0.791024 58.7176 -1.23212 34.2819 -4.01934 -0.635144 -1.60285 -0.219569 -1.0142 -0.233841 -0.709011 -54.6536 -0.488213 -21.3523 -0.154225 -5.13946 -0.19339 -9.1898 180.09 -16.2359 63.992 -5.01421 -17.9912 -5.63522 24.0863 530.795 -15.8085 179.912 -6.44812 -26.0586 -6.67834 61.9062 -47.0225 -268.435 0.0088186 0.0188222 -0.0463486 -0.189082 1.01122 -0.390591 0.154754 0.0867055 0.0591262 0.165204 0.0663665 0.791591 -0.00762831 0.167815 0.311177 0.0715179 1.88649 -1.56681 0.622309 -2.19977 -0.0627402 -7.76804 1.83742 -2.76403 1.47126 -1.33653 -65.9473 2.7428 -15.7101 3.20772 -7.2963 2.03678 0.764424 0.746047 0.264035 1.45501 0.277899 0.295769 24.9685 -0.160363 6.31172 -0.0619543 6.55132 -0.0618494 0.78961 -57.5881 31.7397 -19.0799 11.1409 44.6171 10.1497 -6.27647 -239.35 36.4214 -83.768 12.4695 29.1247 13.6173 -30.8964 23.8284 129.372 0.0168656 0.0387225 -0.12662 -0.392164 2.5386 -1.08119 0.295968 0.0778003 0.0732771 0.07149 0.0313417 1.62852 0.012809 0.366368 -0.0105409 0.123073 5.1537 -1.20629 1.95778 -0.99043 1.23817 -16.1112 0.891608 -5.79911 2.18 -3.73033 -165.557 -0.261789 -51.8042 -0.553173 -30.5891 3.89536 0.689613 1.07758 0.25711 0.637737 0.232234 0.20663 51.367 0.269442 13.4292 0.0922163 -0.205459 0.068549 2.00771 -157.325 24.149 -57.3687 7.82705 19.7446 8.37039 -22.4593 -496.421 15.5736 -175.102 6.81833 42.505 6.39541 -64.7328 45.5721 256.248 -0.144884 -0.170329 -0.850959 1.09666 -0.749116 0.77963 -2.54251 0.250039 -0.959018 0.146062 -0.550469 -7.16341 0.0204468 -2.69106 0.0517839 -1.8225 34.6358 2.16156 11.595 1.34634 6.48807 45.054 -5.7614 17.5189 -3.15634 10.7095 48.8541 -0.253622 14.6652 -0.179329 7.50845 -33.463 2.13404 -12.1484 0.681759 1.19171 0.703671 -4.70997 -225.949 0.429544 -81.7714 0.134098 1.01767 0.143685 -31.4368 -1057.31 -46.6809 -353.754 -16.6514 -30.1661 -15.8164 -118.741 1388.21 -110.681 516.409 -38.0791 -58.4729 -37.2749 209.745 -391.486 -1675.74 -0.271292 -0.309245 -1.78942 1.50461 2.73433 -0.453226 -4.76079 0.268359 -1.63193 0.26672 -0.963409 -13.0057 -0.0146995 -4.44361 0.51257 -2.70464 72.8331 3.08845 25.346 1.66659 15.2198 61.8139 -1.86855 20.469 -0.721485 13.065 -178.322 2.1419 -60.3832 2.19294 -37.344 -62.6589 2.24253 -21.3103 0.810405 2.17198 0.752343 -7.41453 -410.226 -0.309851 -139.163 -0.103492 10.649 -0.154196 -47.8572 -2223.35 -68.5117 -763.496 -24.7068 -39.7345 -22.7687 -269.793 1904.62 -27.8649 635.242 -12.5063 -6.09057 -9.77256 211.222 -733.049 -3106.41 -0.262501 -0.309927 -1.62703 1.5802 1.97843 -0.386152 -4.60652 0.228289 -1.39952 0.018841 -0.806555 -13.0343 -0.0141011 -4.03387 -0.392984 -2.3268 66.2236 3.22027 22.0392 2.00941 13.0426 64.9193 -2.28375 20.7548 -1.80098 12.6377 -129.025 -4.18503 -44.989 -3.9388 -29.1659 -60.6284 1.89458 -19.0445 0.676329 0.00246946 0.673689 -5.54516 -411.131 -0.29727 -130.648 -0.0989285 -8.39335 -0.146268 -38.9649 -2021.58 -70.681 -673.722 -25.903 -46.1835 -24.0442 -224.528 2000.3 -35.8654 651.902 -13.7176 -27.8264 -11.3665 207.537 -709.295 -3040.41 0.000523924 0.00123278 -0.000833729 -0.0102817 0.0405544 -0.0176209 0.00919412 0.0947784 0.0108747 0.156232 0.0314111 0.0518462 0.0357376 -0.0330993 0.323484 -0.0578852 0.0339346 -1.00997 0.0556478 -1.21666 -0.202723 -0.4224 2.09189 -0.393206 2.2176 -0.0741794 -2.64479 0.133642 1.73751 0.265039 2.41373 0.121008 0.83183 0.10892 0.282158 1.37115 0.308967 0.0815825 1.63534 0.751497 -0.513747 0.237284 6.80276 0.297191 -0.839475 -1.03591 20.5514 -1.24789 6.6716 24.7576 6.93488 -1.03831 -13.0151 42.8985 -9.54469 16.4229 45.4931 15.9487 -6.8536 1.41568 8.05701 0.0768117 0.130972 0.16455 -1.35817 -0.0481927 1.24096 1.34794 0.153492 0.499756 0.253123 0.288027 5.50816 -0.0106184 1.89624 0.501066 1.09921 -6.69752 -1.30362 -2.6077 -1.82465 -1.38843 -55.7976 -3.76482 -19.5431 -2.02534 -12.2069 3.14292 6.33926 0.736286 6.71343 0.286956 17.7408 1.37853 6.36446 0.473478 2.26862 0.506676 2.43392 173.739 -0.222968 59.2387 -0.0851782 10.5912 -0.0893841 20.6277 204.453 27.0503 75.8453 10.0125 37.6687 8.65379 30.5345 -1719.24 -86.8288 -595.317 -34.6135 -49.4835 -31.595 -214.087 207.55 1020.09 0.049887 0.087133 0.11332 -0.837382 -0.285667 0.83224 0.875447 0.163539 0.278234 0.0697434 0.148113 3.66448 0.0175826 1.04032 -0.184132 0.56076 -4.61236 -1.12013 -1.28283 -0.670006 -0.587332 -34.4021 -3.79983 -13.1091 -1.17968 -8.23587 18.63 -3.74202 8.05071 -2.63214 5.18987 11.5221 1.45555 3.72691 0.553234 0.642897 0.506637 1.1615 115.586 0.369939 34.7587 0.12774 -3.83549 0.0881655 8.97361 140.8 23.1542 41.7918 7.36584 14.0038 8.38234 10.439 -1060 -83.9075 -388.812 -35.8932 -29.0908 -31.9442 -154.357 134.798 669.227 0.0922141 0.163361 0.172581 -1.67693 1.46634 0.153524 1.61823 -0.168863 0.617019 -0.194777 0.428864 6.87036 -0.0214942 2.47576 -0.204959 1.60245 -7.02441 -0.174472 -2.06113 -0.147129 -0.772761 -68.893 6.57597 -25.5157 4.40852 -17.8424 -95.6284 0.060146 -32.3521 -2.08253 -19.7506 21.2982 -1.44354 7.79028 -0.452731 -1.65182 -0.474393 3.05691 216.706 -0.451586 76.2137 -0.141773 -4.24156 -0.158363 28.0139 214.431 4.09643 65.8336 1.04242 3.55532 1.30418 17.9998 -2122.74 123.358 -763.506 43.3401 80.8277 43.0294 -293.466 249.169 1244.48 -0.0935494 -0.165183 -0.193731 1.68522 -1.15566 -0.322422 -1.64166 0.181353 -0.594708 0.258273 -0.429539 -6.94699 0.00840996 -2.06203 0.261162 -1.14938 7.88525 -0.242779 3.22321 -1.02127 2.26788 69.2338 -5.98841 25.3872 -4.2917 17.6671 75.367 0.569944 24.4981 1.22231 15.047 -21.6066 1.55258 -7.62893 0.492571 2.20813 0.493126 -2.84321 -219.123 0.176445 -67.7833 0.0490039 5.42264 0.0547694 -19.2231 -240.71 4.3282 -92.4106 1.60722 20.1541 1.65034 -39.1385 2133.24 -111.23 762.05 -38.7383 -78.38 -38.2576 290.664 -252.776 -1260.75 -0.0934705 -0.165088 -0.191877 1.68502 -1.18365 -0.308142 -1.64027 0.178997 -0.495003 0.153195 -0.297197 -6.94296 0.0177326 -1.78397 -0.00483782 -0.882011 7.80981 -0.0940703 2.20347 -0.0559089 0.963702 69.2253 -6.7731 26.1674 -4.17329 18.1861 77.1928 -0.78332 25.1756 -1.43745 16.3539 -21.5884 1.53194 -6.75205 0.491762 1.28619 0.494961 -1.94131 -218.996 0.372483 -61.9219 0.119726 -0.170782 0.108519 -13.27 -238.407 1.30768 -71.4011 0.332685 0.513983 0.488701 -18.3513 2132.98 -127.35 778.047 -44.1649 -75.9489 -44.582 305.629 -252.563 -1259.82 -0.0197064 -0.0333729 -0.0371959 0.351968 -0.0449883 -0.321898 -0.345819 -0.120384 -0.136211 -0.175068 -0.0773885 -1.40354 -0.0382627 -0.528092 -0.178631 -0.327406 1.51395 0.957548 0.499841 1.51304 0.15613 14.4598 1.80357 5.09147 0.23831 3.2444 2.93395 -3.54832 1.26965 -1.41914 0.926768 -4.55147 -1.06443 -1.70299 -0.354454 -1.54832 -0.395981 -0.694519 -44.2705 -0.804674 -16.039 -0.254304 -3.77023 -0.317879 -6.20528 -46.2159 -19.6047 -15.3207 -6.51543 -30.9128 -6.51056 -5.0337 445.539 39.5082 154.829 15.8169 6.93735 13.8863 56.1991 -53.2479 -260.97 -0.00840217 -0.0234622 0.0372783 0.0283038 -0.257249 0.104218 -0.147446 -0.107941 -0.0520936 -0.186781 -0.0419651 -0.986732 0.0125197 -0.297909 -0.355374 -0.167017 -1.51731 1.87541 -0.464306 2.54477 -0.153852 1.1628 -3.37375 0.413322 -2.37678 0.254081 16.7767 0.0976558 4.64322 -0.139425 2.26285 -1.9406 -0.950578 -0.67361 -0.31608 -1.64408 -0.331397 -0.243839 -31.1237 0.26321 -9.73338 0.0988877 -7.48265 0.0976883 -2.82801 46.3182 -38.0488 14.6089 -13.8164 -51.6677 -12.5315 4.29974 35.8285 -69.1037 12.5305 -25.2903 -48.6582 -25.6005 4.644 -22.7032 -141.165 0.0208211 0.0352449 0.0392591 -0.372082 0.049149 0.339876 0.36538 0.129844 0.115526 0.155935 0.0609023 1.48227 0.018253 0.417754 0.121199 0.236364 -1.59793 -1.45424 -0.516979 -1.57078 -0.143317 -15.2862 -1.74922 -5.37873 0.276443 -3.40089 -3.20529 -3.2814 -0.719125 -1.85645 -0.538701 4.80893 1.1479 1.55022 0.426612 1.38113 0.393881 0.481654 46.7539 0.383911 13.9956 0.133432 2.56333 0.0847249 3.63117 48.7794 29.7194 15.955 9.97404 32.0948 9.89509 5.12277 -471 -38.5324 -163.6 -15.77 3.51971 -13.8871 -59.2719 56.2599 275.681 -0.464321 0.309318 -1.78498 -1.93669 -2.26836 2.34126 -8.14817 0.132935 -2.97835 -0.276461 -2.00451 13.0087 0.0393772 3.53724 0.0632921 1.64826 72.6527 0.178736 23.4255 -1.40487 12.7231 -79.5646 -3.48351 -25.5009 -2.8604 -16.2666 147.933 -2.21673 50.8406 0.240689 30.5469 -107.242 0.974505 -38.0986 0.520775 -2.7138 0.382893 -14.2746 410.324 0.828778 120.115 0.25844 1.46029 0.330472 29.0313 -2217.84 -9.28195 -723.798 0.839008 22.7873 -1.9819 -230.77 -2451.56 -85.0943 -800.281 -26.4418 -69.9934 -23.6858 -251.391 -1254.62 -2601.44 0.596364 -0.394403 2.31277 2.5673 2.10784 -2.57921 10.4653 -0.116335 3.61809 0.293062 2.21005 -16.5871 0.0108973 -5.58998 -0.357803 -3.62065 -94.1347 -1.26062 -30.8174 1.84712 -17.2779 105.472 5.40629 33.2154 4.54435 21.3213 -137.464 2.77251 -48.7669 0.800548 -30.2592 137.739 -0.774276 47.1146 -0.517317 2.94138 -0.280039 16.5554 -523.192 0.228195 -175.86 0.0902012 -7.68889 0.0656736 -59.5846 2873.61 32.9685 947.283 8.17831 -30.0717 10.034 308.596 3249.82 128.999 1048.77 37.9411 108.243 36.6972 321.694 1611.42 3350.57 -0.788053 0.591215 -3.25624 -3.90603 -1.05072 3.06766 -13.8292 -0.364483 -4.44798 -0.46898 -2.74012 24.8643 -0.00851271 9.07755 0.172786 5.667 132.536 -4.06305 43.5017 -4.7641 24.3582 -160.471 -2.24927 -49.7862 -4.26568 -31.5971 68.5235 -2.73522 28.9683 -0.852331 19.7742 -182.012 -3.52379 -59.3361 -0.914014 -4.60385 -1.09232 -18.8318 784.272 -0.177573 278.296 -0.066358 3.88065 -0.0367006 104.05 -4045.87 72.3906 -1336.01 29.2762 86.368 25.0178 -436.844 -4944.45 -73.5075 -1580.25 -11.9044 -110.286 -14.9871 -474.837 -2129.37 -4200.76 0.0282679 0.0167695 0.212959 -0.248595 0.184129 -0.174721 0.496061 0.184006 0.243452 0.324954 0.118271 0.705261 0.0474989 0.369243 0.374725 0.343121 -8.66787 0.0567554 -2.80653 -0.648253 -1.48026 -10.213 -2.74912 -3.99018 -2.52967 -1.54132 -12.0081 1.41761 -5.37432 1.37032 -3.31897 6.52887 1.6262 2.86459 0.561419 2.86878 0.635312 1.42332 22.2454 0.998851 10.2439 0.316547 7.88676 0.399922 5.31917 264.601 -0.481616 86.5919 0.179137 13.885 0.186973 27.7739 -314.684 -58.2086 -117.45 -24.1101 -53.4054 -22.098 -49.0956 76.3816 273.645 -0.0623698 -0.0384194 -0.468216 0.545642 -0.382016 0.360448 -1.0945 -0.22626 -0.441444 -0.456733 -0.149083 -1.61577 0.0138987 -0.535922 -0.897766 -0.0789589 19.0574 -0.183217 6.55821 0.901172 4.06644 22.4165 3.61349 8.93765 2.5895 4.99251 24.9135 -3.04257 9.56815 -3.78716 6.77786 -14.4052 -2.01105 -5.48064 -0.701804 -4.0462 -0.758553 -2.30165 -50.965 0.292169 -16.9498 0.110767 -18.8944 0.1179 -5.59389 -581.757 2.24808 -198.274 -0.199006 -19.8621 0.454408 -69.0847 690.702 78.0406 261.481 30.7113 56.3579 29.4378 108.817 -168.527 -608.363 0.315124 0.127721 2.55928 2.48934 -1.99607 -3.02813 5.52997 0.61821 1.95761 0.191525 1.15616 5.37144 0.054264 2.00753 0.012348 1.27703 -104.168 5.3857 -33.2607 1.58151 -20.9193 102.269 -7.54674 36.343 -0.96466 20.6313 130.175 3.94434 45.6411 2.34033 27.6104 72.7824 5.55459 25.2974 2.0276 1.87599 1.93876 9.14268 169.427 1.14138 61.0982 0.399905 0.313078 0.270909 23.5032 3179.9 -101.512 1031.13 -34.2386 -23.8648 -33.1095 324.213 3151.14 -137.62 1101.88 -55.7634 -5.37237 -48.7392 401.938 851.485 2858.78 0.314523 0.250607 2.01509 -0.455474 -0.824145 -1.08355 5.51943 -0.158415 2.04676 -0.0224038 1.28214 10.5396 -0.0265258 4.49191 0.0606031 3.17996 -82.0183 -1.95132 -26.2684 -1.23142 -15.0882 -18.7122 -2.67791 -5.7665 -2.56364 -3.7988 53.7472 -1.91073 20.5925 -1.01541 14.6468 72.6436 -1.25998 26.0642 -0.525978 -0.00145842 -0.459415 9.93941 332.441 -0.55718 131.509 -0.192968 1.37919 -0.175996 57.6421 2503.74 46.0836 813.503 12.3137 31.6121 14.9764 256.734 -576.562 -58.1921 -183.47 -19.9655 -55.3035 -18.4813 -53.8037 849.861 3252.01 0.228478 0.180833 1.44049 -0.459902 0.514361 -1.39213 4.00946 -0.317593 1.47355 -0.252998 0.844334 7.60517 -0.0214787 2.35161 -0.0567076 1.27363 -58.6308 -2.34964 -19.4823 -1.07108 -11.5342 -18.8941 4.74574 -8.96866 2.33238 -5.71263 -33.5444 -1.58336 -10.3926 -1.77453 -5.71034 52.7702 -2.69222 18.8173 -0.905889 -2.07814 -0.872722 7.13381 239.883 -0.451218 76.1863 -0.14139 -1.11681 -0.14886 23.1072 1789.8 52.3728 595.867 16.7069 26.4809 17.3684 198.157 -582.167 94.2694 -249.879 30.6916 45.2422 30.4972 -122.35 617.362 2358.41 -0.361027 -0.260258 -2.51374 0.184143 2.3883 1.04971 -6.33551 0.242801 -2.04031 0.127467 -1.14048 -10.9454 0.0498632 -3.35934 0.147127 -1.82949 102.315 1.58992 32.8334 1.09807 19.1896 7.56513 2.03625 1.79005 1.12742 2.39838 -155.755 0.0873716 -55.1752 0.647276 -34.8331 -83.3844 1.98119 -27.206 0.764841 0.894463 0.723589 -8.67357 -345.243 1.0479 -109.12 0.348472 2.98495 0.355977 -32.4231 -3123.32 -40.3056 -1016.13 -10.4343 -30.5195 -13.0883 -321.721 233.098 43.1147 63.0561 15.3349 24.2272 15.0084 10.9657 -975.518 -3644.11 -0.0267123 -0.0461895 -0.0424059 0.452207 -0.0596377 -0.427232 -0.468763 -0.116002 -0.152658 -0.15603 -0.0861792 -1.94255 -0.0377499 -0.703654 -0.468246 -0.434061 1.72601 0.984981 0.475732 0.836754 0.183994 18.578 1.54353 6.00131 0.295768 3.91268 3.88932 -3.58085 1.98149 -1.6854 1.34988 -6.16959 -1.02888 -2.02784 -0.335835 -1.38562 -0.34988 -0.65362 -61.2723 -0.793921 -21.6257 -0.250691 -9.86565 -0.313173 -7.97843 -52.6892 -20.1795 -15.5512 -6.72167 -17.1667 -7.28439 -3.79431 572.427 34.8674 187.827 13.5069 8.6992 11.6866 60.6382 -72.1783 -356.831 -0.00325039 -0.00563313 -0.00542095 0.0552556 -0.00428549 -0.0526919 -0.0570398 0.136133 -0.0149373 0.17166 -0.0206622 -0.236908 -0.0134188 -0.0968782 0.212423 -0.0732242 0.220644 -1.73982 0.0789851 -2.72153 0.153011 2.27006 -2.3855 0.214765 -1.27386 0.155733 0.279482 7.47478 0.117106 -1.31549 -0.0878189 -0.750725 1.19312 -0.214828 0.397779 1.50418 0.403067 -0.0493381 -7.47259 -0.282186 -2.87003 -0.106026 4.46449 -0.10336 -1.17299 -6.73551 35.39 -2.35776 12.9179 55.3685 11.7012 -0.86674 69.9455 -48.6153 12.2992 -18.9002 -25.8464 -16.542 -3.28492 -8.78277 -43.461 -0.0120645 -0.0337927 0.0535686 0.0520104 -0.430977 0.179492 -0.211716 -0.0992853 -0.0598128 -0.0850431 -0.0236997 -1.42119 -0.0162263 -0.414425 0.0257686 -0.198997 -2.18036 1.55755 -0.79294 1.29138 -0.585997 2.13674 -2.3227 0.783139 -3.19857 0.560234 28.1065 -0.0505594 8.82936 -0.00690951 5.04352 -2.78648 -0.876145 -0.83572 -0.325627 -0.753678 -0.294619 -0.214384 -44.8274 -0.341291 -13.7109 -0.119009 0.527729 -0.0777379 -3.75064 66.5589 -31.5284 23.5517 -10.491 -26.1069 -10.8906 8.77285 65.8374 -47.3481 23.5111 -19.321 -65.4015 -17.9902 8.88361 -32.5992 -203.031 -0.32372 -0.0598541 -1.83115 -0.742857 -1.13872 2.21794 -5.68082 0.125169 -1.99527 0.0644956 -1.36438 -2.51724 0.0144806 -1.58288 0.19981 -1.50024 74.5318 0.928593 24.4916 -0.44085 14.0175 -30.5187 -1.64118 -8.07732 -1.84816 -4.29549 74.2626 -0.909453 23.2974 -1.5346 13.5869 -74.7677 0.964476 -25.8494 0.310562 0.365079 0.40149 -9.21054 -79.399 0.304355 -42.1344 0.08627 4.17659 0.12721 -24.4646 -2275.2 -24.6883 -751.884 -8.43462 3.01841 -6.63134 -246.183 -940.347 -38.9049 -271.96 -13.418 -42.2739 -12.0536 -64.3789 -874.712 -2705.75 -0.529389 -0.0337462 -3.32485 -1.99249 1.35948 2.79106 -9.29002 -0.167878 -3.19376 0.0160989 -1.92036 -1.41924 -0.0337725 -0.702341 0.224134 -0.515869 135.329 -1.94101 45.1707 -1.82866 26.4694 -81.8573 4.28858 -23.2789 0.611004 -13.0556 -88.6596 1.90487 -25.872 2.77919 -14.8391 -122.27 -1.69182 -41.6654 -0.566917 -0.187158 -0.530387 -14.5245 -44.7658 -0.710253 -19.7583 -0.241098 4.69899 -0.239963 -10.0077 -4131.12 28.9879 -1379.47 9.4365 26.4055 12.5793 -461.555 -2522.2 74.1654 -762.604 31.4516 0.990478 28.07 -201.716 -1430.44 -4217.13 0.388568 0.0750576 2.20268 0.952086 0.737138 -2.29669 6.81881 -0.114774 2.07605 0.167663 1.16137 3.15664 0.0109376 0.665353 0.573088 -0.0797057 -89.654 -1.63982 -29.5555 0.102935 -17.1347 39.1144 1.71788 10.609 1.37262 5.06087 -48.073 2.03791 -15.9576 1.83724 -10.4993 89.7453 -0.846464 28.2294 -0.331897 1.71217 -0.402802 8.24238 99.5671 0.230178 25.0885 0.0770626 12.0823 0.107797 2.72797 2736.83 40.3374 906.366 14.2644 5.06644 11.6924 298.134 1205.2 41.9432 353.832 15.1206 33.7197 12.2694 86.3247 1049.94 3258.17 0.00219812 0.0020209 0.0159915 -0.0344706 0.0101639 -0.00499414 0.0385739 0.149027 0.00395458 0.277624 -0.0113663 0.0849915 0.0433926 0.0586114 0.78949 0.0537796 -0.650888 -0.362413 -0.223021 -0.555015 -0.0903039 -1.41615 -3.15884 -0.259209 -1.69618 0.115824 -0.662849 1.50367 -0.923172 1.25941 -0.797013 0.507688 1.30852 0.0913447 0.422791 2.43731 0.449969 -0.0229387 2.68081 0.91247 1.53128 0.288001 16.6023 0.363248 0.915099 19.8694 7.42605 6.75214 2.53943 11.3471 2.84292 2.33894 -43.6347 -65.1281 -10.2451 -25.1964 -35.042 -23.927 -0.11216 5.93947 23.6 0.00201163 0.00148942 0.0179538 0.0128133 -0.0205396 -0.0181558 0.0353012 0.650307 0.00852179 -0.0158186 0.0353519 0.0626395 -0.0442709 0.238767 -0.690882 0.182568 -0.730758 5.69132 -0.0513354 0.258574 0.155424 0.526408 -18.6062 2.30725 -9.8679 1.15602 1.3395 -11.465 2.39861 -12.8613 1.20069 0.464614 5.70681 0.126613 1.84101 -0.137549 1.89105 0.0206989 1.97578 -0.930929 5.24103 -0.349883 -14.5273 -0.329382 4.89805 22.3076 -115.768 3.52976 -42.9213 -5.20388 -40.098 -1.48194 16.2198 -382.109 49.2233 -137.013 -202.627 -127.474 46.9378 5.43554 20.432 -0.0662564 -0.0626065 -0.495691 1.06694 -0.271482 0.0959222 -1.16271 -0.154084 -0.317967 -0.063096 -0.0783701 -2.63299 -0.019588 -0.713497 0.253452 -0.182069 20.1757 0.696885 6.76428 0.506737 3.87017 43.8332 2.77403 14.3254 2.10789 7.48812 17.7049 1.35342 6.68644 0.840155 4.4617 -15.3029 -1.37936 -4.49737 -0.51228 -0.594725 -0.438536 -1.07354 -83.0502 -0.41205 -24.26 -0.143435 5.30343 -0.102772 -5.72559 -615.895 -15.7498 -206.27 -5.39197 -11.9242 -5.78886 -69.4504 1350.59 64.4409 446.567 26.6262 49.4894 24.4618 146.978 -179.029 -716.835 0.203019 0.288992 1.11307 -2.13415 -2.14845 1.2578 3.5627 -0.181605 1.20427 -0.213719 0.736182 12.1539 -0.0168886 4.44491 -0.513941 2.78504 -45.3043 -1.29037 -14.7611 -1.09253 -8.67403 -87.677 4.50042 -28.5773 1.83349 -18.3891 140.113 5.06303 47.6055 -1.97048 29.2511 46.8902 -1.50954 15.7985 -0.476527 -1.74929 -0.541385 5.3569 383.36 -0.354436 136.196 -0.097892 -10.6863 -0.166257 51.0429 1382.99 29.7802 454.466 10.302 25.853 9.95465 146.933 -2701.52 77.5268 -891.662 28.6995 25.2803 27.6514 -289.572 548.571 2511.06 -0.201879 -0.289768 -1.07412 2.1493 1.87224 -1.20457 -3.54269 0.169809 -1.13469 0.163568 -0.64436 -12.1865 0.00690402 -3.81804 0.208919 -2.21443 43.7189 0.722127 15.3252 0.233196 8.96199 88.2994 -3.31005 28.969 -0.936294 18.1494 -122.099 -3.03724 -41.7114 0.819007 -25.3916 -46.6269 1.40651 -15.1585 0.453031 1.30996 0.477902 -4.80204 -384.389 0.144476 -123.129 0.0283698 4.27197 0.0949763 -37.9565 -1334.59 -18.0926 -460.556 -6.62523 -8.23793 -5.48293 -164.253 2720.69 -52.969 901.87 -20.499 -6.76262 -19.4265 295.266 -545.49 -2504.73 0.124141 0.180152 0.572158 -1.54482 1.00236 -0.387162 2.1785 -0.181564 0.611883 -0.0750667 0.232903 7.57652 -0.0145361 1.87019 0.0297934 0.827953 -23.288 -0.843008 -7.41294 -0.737181 -3.74158 -63.4658 6.72216 -23.3082 2.6126 -14.1791 -65.3699 2.20316 -21.1029 1.11286 -12.7354 28.6722 -1.54179 8.56797 -0.488467 -0.581644 -0.504933 2.17082 238.98 -0.30523 65.9623 -0.093134 0.701852 -0.104681 12.9039 710.905 18.9654 230.055 6.74897 16.8626 6.29499 72.02 -1955.52 127.284 -699.302 45.2295 44.7035 44.0938 -265.292 335.437 1546.59 -0.114031 -0.0834053 -1.00926 -0.673799 1.19811 0.972131 -2.00108 -0.526779 -0.577789 -0.013361 -0.36024 -3.50771 -0.122003 -1.27546 0.470031 -0.882449 41.0789 -2.69086 13.2676 -0.121521 8.28919 -27.6816 12.6138 -10.8758 4.34574 -6.28081 -78.1354 5.11945 -27.5609 5.74355 -17.2902 -26.337 -4.66924 -8.00828 -1.47533 -0.187974 -1.5301 -2.15219 -110.641 -2.56569 -39.1521 -0.808854 9.84897 -0.981315 -14.4686 -1254 51.5703 -409.703 18.4312 -0.808177 17.1993 -130.776 -852.93 254.396 -319.588 96.9253 85.3584 85.6913 -132.873 -308.118 -1154.89 -0.0103316 -0.00885964 -0.0773276 0.158173 -0.0583248 0.0324354 -0.181305 -0.17271 -0.0583853 -0.305959 0.029429 -0.372603 0.0147009 -0.0960579 -0.44829 -0.0205733 3.1474 0.633657 1.14157 1.88438 0.446589 6.49819 4.07296 2.37631 2.08598 0.744717 3.8037 -3.04527 2.8728 -0.980936 2.10114 -2.38623 -1.51968 -0.778537 -0.499717 -2.69099 -0.509495 -0.247606 -11.7527 0.30911 -3.32983 0.116729 -9.43039 0.115452 -0.806262 -96.0794 -13.1401 -33.9352 -5.03236 -38.6006 -4.3285 -12.6139 200.223 84.7701 71.3915 31.5436 43.7667 29.917 26.6649 -27.9166 -108.855 -0.0850969 -0.0809614 -0.632562 1.29917 -0.346741 0.120629 -1.49333 -0.167923 -0.378711 -0.183881 -0.105059 -3.40493 -0.0225871 -0.569227 -0.102747 -0.276225 25.7466 0.534719 8.28489 0.998054 4.39347 53.3735 2.34466 18.1361 1.78237 9.74643 22.613 1.56587 9.07607 1.20042 5.73294 -19.6544 -1.50858 -5.51588 -0.552564 -1.66621 -0.500177 -1.13987 -107.399 -0.475161 -23.94 -0.163761 -2.19443 -0.109143 -0.130082 -785.957 -12.8824 -256.161 -4.23717 -22.368 -4.55751 -81.4066 1644.55 57.2443 557.994 22.714 44.1502 20.5941 192.808 -229.937 -922.461 -1.13773 2.06846 -0.366644 -2.33532 -3.09493 -2.15767 -19.9655 -1.52604 -7.20215 -1.60684 -4.81741 86.9916 0.128985 27.3311 0.56441 15.9773 14.9232 -1.09862 5.20217 -0.493486 3.17661 -95.9417 -13.5804 -38.6992 -10.1429 -27.8322 201.839 -3.07306 59.0929 -1.41319 32.0703 -262.775 -13.8601 -92.5133 -5.16942 -14.8047 -5.22661 -34.1598 2743.9 2.71731 880.545 0.858299 12.7336 0.902934 271.243 -455.555 21.1987 -156.618 7.18201 8.85096 7.37409 -55.484 -2956.17 -295.286 -1128.3 -127.291 -221.9 -119.175 -476.72 -3074.22 -2131.04 0.953346 -1.72304 0.275657 1.90021 3.05054 1.60649 16.7299 1.14006 5.97929 1.30836 3.96263 -72.4645 -0.0834312 -23.1905 -0.579511 -13.758 -11.2198 -0.428404 -2.92765 0.773702 -1.25397 78.0663 10.8943 31.9124 8.36076 22.4458 -198.943 1.93152 -60.7223 -0.668199 -34.0256 220.189 10.3972 77.0319 3.8416 12.0713 3.97511 28.2099 -2285.68 -1.75857 -742.406 -0.542982 -12.9067 -0.58173 -234.519 342.503 9.59017 97.7352 3.20004 -14.8495 3.88059 21.3612 2405.39 237.068 926.777 100.39 182.767 93.5548 395.601 2576 1818.72 1.28572 -2.36014 0.452622 2.74107 2.96095 2.62502 22.5626 1.76864 7.46543 1.6514 4.92837 -99.2584 -0.130429 -32.5586 -0.848067 -19.4166 -18.4227 0.258474 -6.31069 0.21985 -3.21531 112.611 15.785 44.4643 11.5589 32.1834 -193.101 1.83231 -53.3919 0.139477 -28.6925 296.956 16.05 98.6371 5.83879 15.2875 5.83695 32.6094 -3130.82 -2.74838 -1033.6 -0.87187 -18.8204 -0.893863 -338.136 562.382 -3.82894 191.078 -1.98103 -3.00263 -1.67091 66.1361 3469.79 343.407 1304.64 147.829 253.34 138.382 539.708 3474.11 2335.03 0.908034 -2.30117 -1.1003 4.49459 9.81295 -1.52997 15.9347 1.55079 5.95572 1.59705 4.2692 -96.7782 -0.0540992 -30.7237 -1.02658 -17.5411 44.7847 -3.53796 14.4633 -3.3116 7.90484 184.651 4.0344 70.0594 9.70569 48.6333 -639.959 4.71112 -198.17 5.41724 -114.876 209.724 13.9823 75.6574 4.96364 14.5763 5.2151 29.0561 -3052.59 -1.14318 -986.292 -0.345125 -22.5496 -0.345327 -308.612 -1367.12 68.5219 -446.639 24.9597 63.8173 20.717 -142.421 5689.48 114.291 2080.71 62.2629 225.446 57.9639 823.489 2453.57 -404.755 -1.14192 2.85673 0.696943 -8.45996 -12.6505 2.85593 -20.039 -1.5874 -7.06247 -1.92899 -4.86264 120.143 0.152801 39.1239 0.760001 23.4512 -28.3671 -2.02837 -13.7742 -2.19225 -10.9384 -347.56 0.0591878 -123.218 -4.33441 -81.8004 825.012 -4.04579 261.186 4.44082 153.457 -263.742 -14.4003 -91.3955 -4.86536 -17.6339 -5.22865 -32.9304 3789.58 3.22003 1245.07 1.0612 17.1763 1.11059 402.786 865.95 43.4833 376.785 27.0419 46.8804 14.1668 185.931 -10709.1 -57.9219 -3738.71 -19.9285 -138.12 -24.906 -1354.98 -3085.53 388.757 -1.04119 2.35568 0.578301 -7.09651 -7.88217 1.8593 -18.2715 -2.27554 -6.05455 -1.92776 -4.13777 99.0709 0.063505 31.6359 0.347713 18.891 -23.5381 -4.24425 -8.17264 -2.22587 -4.35206 -291.545 -9.3609 -102.959 -10.3592 -63.7517 514.042 1.27979 151.046 3.271 87.8397 -240.479 -20.3966 -79.9561 -7.76341 -17.5606 -7.33647 -26.5299 3124.91 1.3411 1013.53 0.393483 8.29707 0.490319 319.261 718.538 88.2038 246.366 27.7737 47.1789 31.0363 86.9381 -8983.13 -241.893 -3127.93 -114.585 -253.967 -106.386 -1142.5 -2813.37 -452.006 0.699724 -0.365247 3.34911 3.43382 0.46373 -3.24983 12.2792 0.382914 4.05096 0.206605 2.50416 -15.3609 0.0103175 -4.44503 -0.261681 -2.4925 -136.316 6.02751 -45.1975 6.06 -25.2213 141.071 0.801052 43.1397 3.13923 25.7628 -30.2425 -1.72488 -15.4195 -1.76403 -10.5496 161.611 3.649 53.5763 1.26675 2.2469 1.1142 17.673 -484.516 0.216072 -147.473 0.0668933 -5.65542 0.0870377 -40.0122 4161.26 -112.076 1383.38 -41.1228 -112.439 -37.6306 458.375 4346.71 40.4582 1376.32 3.975 84.4073 7.51665 406.288 1890.7 4247 0.456549 -0.197091 2.0338 1.85277 1.92676 -2.57853 8.01178 -0.090094 2.54608 0.251217 1.59582 -8.28891 0.00918701 -2.94511 0.394882 -1.77543 -82.7798 1.03332 -27.3414 2.74971 -15.1309 76.1172 4.37934 23.5706 3.83253 14.1605 -125.655 0.24404 -42.4613 -0.64892 -26.1794 105.447 -0.601815 34.1054 -0.200824 2.48748 -0.265924 10.7076 -261.45 0.192708 -91.0703 0.0768442 8.22119 0.0516754 -32.6593 2526.99 -14.598 837.929 -6.94106 -49.3473 -5.429 276.183 2345.33 102.909 748.652 32.29 89.4755 31.7828 225.806 1233.62 2904.51 0.508534 -0.218156 2.27257 2.099 1.79255 -2.6824 8.92406 -0.0504674 2.61584 0.196571 1.6101 -9.17479 -0.0189669 -3.64805 -0.139968 -2.39131 -92.4985 1.42134 -30.2795 3.20632 -16.3764 86.233 3.81396 26.9669 2.92387 16.0025 -116.903 0.735175 -40.3336 -0.1115 -24.9523 117.453 -0.232633 36.0571 -0.148022 2.04024 -0.230836 9.93448 -289.392 -0.399366 -108.966 -0.135543 -3.0345 -0.103795 -44.6578 2823.66 -21.7395 930.772 -10.8858 -57.8636 -8.02807 302.984 2657.03 93.0169 853.564 31.4473 72.2388 28.6781 260.219 1374.09 3239.7 -16 0.28239 0.293442 1.86593 -1.17747 -2.03719 -0.165541 4.76843 -0.0738214 1.54597 -0.0486702 0.869995 12.6786 0.0718515 3.74496 0.099974 1.78254 -78.9435 -2.88164 -25.8667 -3.2431 -14.5639 -40.3391 4.06766 -13.9505 2.78599 -9.40778 147.174 -0.400433 49.8287 -1.01549 29.3513 60.3897 -0.610216 19.7825 -0.21515 -0.374586 -0.226973 6.35855 410.846 1.5898 126.629 0.421111 2.24511 0.432348 35.2179 2504.95 63.552 825.969 20.8821 73.081 21.2327 269.254 -1036.49 66.3093 -354.984 22.236 44.4317 21.9646 -124.186 679.826 3129.19 0.271861 0.287175 1.74942 -1.20426 -1.54774 -0.249226 4.59064 -0.0631948 1.68742 -0.169104 1.11575 12.4078 0.0373034 4.66333 -0.281195 3.05282 -74.0143 -1.6672 -24.3189 -2.06509 -13.7433 -41.2571 -0.410684 -14.4119 -0.699198 -9.166 111.815 3.26922 37.0759 -0.356338 22.1926 58.1381 -0.520982 20.7259 -0.191578 -1.39277 -0.186282 7.80874 402.071 0.842649 145.492 0.195334 -5.99117 0.253977 56.1676 2348.54 37.6999 775.82 12.8105 47.8818 11.9599 253.902 -1060.08 -10.4796 -365.528 -3.59532 -15.3431 -3.44468 -129.694 654.479 3026.92 0.209442 0.223839 1.28873 -1.08577 0.0984762 -0.804266 3.53663 -0.0932967 1.25709 -0.0377811 0.844403 9.67125 -0.108934 3.54988 0.199962 2.51063 -54.5234 -2.0962 -17.2895 -2.11639 -9.21559 -37.1977 0.464248 -11.0581 0.489626 -6.19091 -7.1143 1.41786 -1.16308 0.08884 -0.518706 44.7896 -0.778018 15.6049 -0.263277 -0.292036 -0.282095 5.67719 313.395 -2.32466 111.569 -0.877117 4.38494 -0.813173 42.1342 1730.08 46.1344 558.289 14.9528 47.8617 15.2476 173.739 -955.773 4.84656 -296.404 2.62323 5.3522 0.844976 -84.5394 504.211 2339.94 -0.00559114 -0.0178631 0.093535 0.168577 -1.56963 0.757241 -0.0944119 -0.0210681 -0.0188933 0.0147877 -0.00190139 -0.7718 -0.109932 -0.173538 0.0580652 -0.0482986 -3.95726 0.145817 -1.28851 -0.492566 -0.77674 5.77531 0.756072 1.99508 -0.930195 1.34924 113.396 -1.60899 37.671 -0.307406 23.7359 -1.19568 -0.178137 -0.292763 -0.0650394 0.124133 -0.0627585 -0.02548 -25.01 -2.37717 -6.53252 -0.835484 1.2492 -0.811455 -0.951694 125.567 -2.95456 41.2322 -0.583319 10.6441 -0.741986 13.3362 148.393 13.4334 50.785 4.7385 -15.4627 4.6971 17.8504 -13.4601 -99.0787 0.00155645 0.00461527 -0.022364 -0.0434706 0.381901 -0.179904 0.0262822 -0.0241648 0.0084829 -0.0731365 0.0137498 0.199409 0.0338833 0.0664525 -0.205989 0.0957159 0.946172 1.39866 0.357895 2.08289 0.205927 -1.48927 -2.00535 -0.493654 -0.222463 -0.435592 -27.59 1.00738 -8.15301 -0.775488 -4.77992 0.332851 -0.203951 0.108714 -0.0666841 -0.617291 -0.0721056 0.0344443 6.46179 0.732578 2.15477 0.214429 -4.44868 0.223465 0.71605 -30.0229 -29.6183 -10.9123 -9.98272 -44.1149 -9.72613 -4.26292 -38.2659 -34.4752 -12.7393 -12.1259 -3.93221 -11.8358 -4.23527 3.74701 26.4805 0.00081548 0.00241061 -0.0116378 -0.0227041 0.1989 -0.0935922 0.0137702 0.0187785 0.00447766 0.00997635 0.00581109 0.104154 0.170294 0.040899 0.156788 0.0482563 0.49237 -0.00088304 0.187648 0.456417 0.102236 -0.777824 -1.28115 -0.252656 -0.312913 -0.223479 -14.3693 -0.711143 -5.26215 -0.466161 -3.578 0.174392 0.158585 0.0572392 0.0524466 0.0843352 0.0522393 0.0187377 3.37507 3.67921 1.25919 1.21641 3.38781 1.24448 0.515085 -15.6233 0.00250086 -5.70828 0.112247 -9.68293 0.123766 -2.22785 -19.9857 -22.0106 -6.56496 -7.58487 -5.42354 -7.51295 -2.11763 1.96319 13.851 -0.306096 -0.272095 -2.05162 0.73238 1.66654 0.739188 -5.16872 -0.0313045 -1.57794 0.03885 -1.0207 -11.7562 -0.298337 -3.27155 0.0493503 -2.03173 86.7994 2.41682 29.4987 2.49277 16.6857 25.0908 -2.24324 8.84095 -0.59788 5.53912 -120.398 0.668729 -39.6758 1.71911 -23.5403 -65.4592 -0.278457 -20.6173 -0.101106 0.288624 -0.0846323 -6.05565 -380.958 -6.47987 -113.076 -2.18583 0.986973 -2.09484 -28.272 -2754.22 -53.9773 -930.544 -17.9313 -57.654 -18.0778 -318.647 644.693 -36.3309 223.604 -11.6352 -8.19434 -12.1405 79.9184 -736.895 -3250.26 0.267496 0.244332 1.72189 -0.780426 -0.539748 -0.965272 4.51693 0.0812197 1.5845 0.0347713 1.07654 10.5567 0.270993 3.99659 0.356766 2.79113 -72.8494 -1.00888 -24.9091 -1.30706 -14.1311 -26.7368 0.039732 -7.79435 0.653822 -4.46252 38.9935 -1.94643 13.2758 -1.62821 8.24346 57.2046 0.698106 19.7528 0.24724 0.327993 0.250829 7.03279 342.087 5.8856 124.412 2.05516 7.77835 2.11206 48.4178 2311.57 23.7356 784.193 8.85868 31.7806 7.71997 270.624 -686.986 -1.5518 -210.41 -0.0725351 9.01829 -0.988272 -58.2881 643.971 2860.56 0.277958 0.253183 1.80098 -0.781092 -0.791892 -0.899397 4.69359 0.0233949 1.52882 -0.00456676 0.928173 10.9391 0.198432 3.71992 0.0701656 2.18743 -76.1954 -1.98304 -25.6128 -2.17854 -14.2972 -26.7596 1.29602 -9.6923 0.779981 -6.76814 57.2094 -2.71268 17.2837 -2.55881 9.68734 59.4419 0.210375 19.5321 0.0846449 -0.00279145 0.071744 6.34388 354.48 4.31917 119.815 1.43862 1.58945 1.46762 41.2221 2417.75 44.4528 810.895 15.0621 50.4055 14.9142 273.795 -687.572 19.9661 -242.987 7.37069 11.1775 7.35108 -90.0451 669.156 2970.27 0.0124251 0.0332133 -0.0455563 -0.136552 0.754371 -0.331117 0.20981 0.0316837 0.0518546 -0.0138134 0.0230326 1.43503 0.151416 0.379344 -0.0614309 0.189709 1.92739 -0.211598 0.630094 0.489662 0.433587 -4.67816 -0.625936 -1.60482 0.782994 -1.12174 -54.4987 0.160189 -18.0816 -0.0227571 -11.0884 2.65713 0.26808 0.733921 0.0979496 -0.115027 0.0949418 0.141314 46.5017 3.27531 13.3706 1.15613 -1.31744 1.12439 3.01183 -61.1577 4.4128 -20.1355 0.996207 -10.4676 1.18997 -6.55 -120.203 -11.1127 -40.9446 -4.16324 13.0307 -3.91728 -14.2556 29.9122 200.212 0.0275148 0.048772 0.0465229 -0.455696 -0.0289262 0.45065 0.464615 -0.0473281 0.161357 -0.112611 0.077532 2.10726 0.0646323 0.715179 -0.307663 0.337762 -1.96828 1.58377 -0.797725 2.31216 -0.381459 -15.6118 2.08708 -5.51866 1.9083 -3.49244 2.08974 3.17061 -0.0403866 3.36909 -0.270846 5.88411 -0.398318 2.01807 -0.130781 -0.947234 -0.135627 0.708402 68.2852 1.40251 23.0501 0.424035 -6.63231 0.435119 7.86519 62.4554 -33.4382 23.826 -11.2161 -48.7997 -10.935 9.95944 -401.136 34.4473 -139.433 11.0615 31.4148 11.1985 -49.9173 66.2393 367.048 0.0486318 0.0864335 0.0707217 -0.787407 0.0297537 0.773936 0.821196 0.0334635 0.258481 0.0126414 0.141279 3.73447 0.262908 1.17735 0.130304 0.652661 -2.99208 -0.0560901 -0.853637 0.257694 -0.316079 -26.976 1.36833 -9.14409 1.20075 -5.71125 -2.14953 -2.72231 0.128184 -1.06099 0.52987 10.4 0.284781 3.34134 0.0932473 0.112989 0.089042 1.03318 121.015 5.69071 38.9031 1.86624 2.84013 1.86511 12.0304 94.9413 1.28484 28.6243 0.349803 -5.28158 0.637259 7.50747 -693.131 21.1867 -234.219 6.6462 18.3675 6.91586 -79.9174 117.076 649.458 0.464091 -0.0378674 2.50376 1.65829 0.897883 -2.71853 7.83663 0.14423 2.44628 0.254719 1.47643 -1.63611 0.159237 -1.14924 0.119732 -0.881751 -105.929 2.86522 -35.7343 4.36435 -20.637 56.8119 1.93408 21.1228 0.878694 13.2538 -64.8666 -0.689922 -21.6569 -0.329549 -14.8269 99.2469 1.23919 31.7141 0.396489 2.2103 0.401848 9.6287 -53.0178 3.43517 -30.7281 1.18583 2.57557 1.12766 -19.1609 3361.21 -57.1299 1130.01 -20.7924 -86.3162 -19.0806 383.214 1459.75 37.8736 525.219 13.1422 19.6869 12.2635 200.211 1117.25 3540.7 -0.404016 0.0323303 -2.16312 -1.37978 -1.2961 2.61705 -6.82221 -0.00682217 -2.39281 -0.0894514 -1.52925 1.39687 -0.0733334 0.0239501 0.133006 -0.235453 91.5168 -0.869122 30.6544 -2.95031 17.7211 -47.2702 -3.39508 -16.5855 -1.80239 -10.3897 93.6357 0.324118 30.883 0.590392 19.133 -86.3998 -0.0762809 -29.8309 0.00725265 -0.807223 -0.0282167 -10.6142 45.2653 -1.58009 5.55532 -0.487827 2.88276 -0.523874 -4.45593 -2903.91 15.3782 -971.651 6.50021 57.221 5.17907 -326.565 -1214.58 -62.1032 -420.055 -20.078 -34.731 -19.9508 -150.454 -972.63 -3084.33 0.549954 -0.0713144 3.08462 2.23427 -0.0548566 -2.95514 9.28652 0.0648418 3.03909 0.220178 1.84329 -3.08123 -0.0820091 -0.93678 0.145217 -0.703263 -130.504 3.22604 -44.0369 4.63659 -25.4208 76.5443 -0.597987 26.5708 -1.64636 16.2644 3.96305 0.305422 1.01114 1.07304 -0.361093 117.609 0.572888 38.7654 0.145235 1.92972 0.175079 12.6509 -99.8466 -1.78079 -31.3501 -0.649662 3.11641 -0.604648 -8.98775 4141 -63.9552 1392.43 -23.8169 -90.6816 -21.533 472.569 1966.76 -3.8522 675.292 -3.53263 -21.9563 -1.66484 238.311 1323.96 4114.35 -0.0503226 -0.087056 -0.083504 0.859185 -0.095706 -0.804172 -0.849747 -0.040952 -0.27121 -0.0130786 -0.16496 -3.76137 -0.164756 -1.14682 -0.178455 -0.697572 3.53287 0.20893 1.27335 -1.12486 0.569187 29.435 -0.728124 10.0275 -1.10519 6.18209 6.91418 -5.81478 1.67594 -6.18458 1.02908 -10.7616 -0.348084 -3.48911 -0.126468 -0.116898 -0.124407 -1.09249 -121.886 -3.57041 -38.3406 -1.26133 -3.88053 -1.24536 -11.2002 -112.101 -4.53577 -39.4127 -1.11485 23.5948 -1.39528 -14.4828 756.315 -10.0148 256.423 -4.27024 -16.5299 -3.65948 88.2946 -121.147 -664.7 0.00913302 0.0250216 -0.0352437 -0.0855059 0.492349 -0.211969 0.15422 0.0366981 0.0652132 0.0942968 0.0333778 1.08109 -0.0475482 0.42567 0.244765 0.218834 1.49109 -1.70372 0.391904 -2.40799 0.256287 -2.92937 2.38609 -0.928637 0.567822 -0.561803 -35.5692 0.112645 -12.5902 0.288487 -8.01777 1.95312 0.310264 0.768251 0.101255 0.797322 0.109912 0.333623 35.0324 -1.02399 13.0949 -0.293827 5.29498 -0.308574 5.31175 -47.3134 35.9914 -13.5561 12.3384 50.8539 11.7692 -3.01941 -75.2684 40.6283 -24.3322 14.1446 9.48757 13.7435 -7.60892 21.9869 149.038 -0.0126857 -0.0221111 -0.0242037 0.217904 0.0154395 -0.210935 -0.214211 0.037001 -0.0783813 0.0297696 -0.0423789 -0.955339 0.26938 -0.33019 0.335597 -0.168035 1.02401 0.00520987 0.308059 0.746502 0.101431 7.46523 1.1735 2.99665 0.861334 1.86743 -1.11541 -2.29116 -0.610733 -1.96635 -0.379207 -2.71287 0.311813 -0.964096 0.103416 0.249712 0.104474 -0.3626 -30.9575 5.81663 -10.5786 1.93196 7.24354 2.01135 -3.69816 -32.4926 -0.143857 -10.1329 0.104735 -15.8495 0.0175083 -2.90529 191.815 20.725 72.8018 6.59927 15.3634 6.77759 29.9672 -30.5396 -168.072 -0.40154 -0.155606 -2.56988 -0.697185 0.674514 2.09051 -6.7804 -0.199599 -2.19365 -0.0640696 -1.2748 -6.72317 -0.165838 -1.74496 0.0649717 -0.796364 108.726 -3.59777 36.1491 -1.55029 20.7426 -23.885 1.45204 -6.26317 1.59343 -3.72734 -48.7296 -1.70883 -16.5553 -0.841719 -9.30935 -85.8703 -1.70378 -28.0904 -0.588739 -0.592606 -0.576525 -8.99073 -217.863 -3.60255 -61.9443 -1.23802 1.35833 -1.18467 -13.362 -3449.98 72.5343 -1148.66 24.55 26.6292 24.0049 -381.53 -613.711 22.8785 -175.98 8.84302 25.3461 7.13818 -40.2078 -966.669 -3643.65 -0.350115 -0.142778 -2.18696 -0.477763 -0.166817 2.09088 -5.91203 -0.155497 -2.12444 -0.189247 -1.23567 -6.16891 -0.24433 -2.62071 -0.599056 -1.42678 92.5254 -1.9722 30.8145 -1.03926 17.7129 -16.3678 -3.13854 -3.75743 -2.94479 -1.4383 12.0515 0.872471 2.4026 0.364149 1.35316 -74.8728 -1.32905 -26.2805 -0.469546 -1.64286 -0.484439 -9.63313 -199.902 -5.29659 -78.8642 -1.8507 -12.983 -1.93901 -34.4649 -2935.91 38.6794 -978.6 12.1424 16.7377 12.8779 -325.791 -420.561 -55.1287 -111.438 -16.7784 -51.7786 -18.1608 -18.8433 -842.867 -3198.87 0.372656 0.150304 2.3449 0.557671 -0.158404 -2.08228 6.29265 0.183122 2.21842 0.0664449 1.35789 6.49408 0.0781213 2.57148 -0.169919 1.73572 -99.2077 3.47086 -32.3513 1.5511 -18.3682 19.1054 -2.26508 4.884 -1.81997 3.00757 11.4437 -1.14964 5.28364 -0.803299 3.16819 79.6932 1.56333 27.6111 0.552093 0.608944 0.55603 9.93031 210.439 1.70692 78.9735 0.597513 -3.62706 0.652271 32.4469 3147.95 -70.1624 1034.71 -23.1799 -27.1861 -22.9381 334.689 490.902 -37.2048 138.609 -13.6154 -29.6167 -11.836 30.4531 897.132 3399.69 -0.035318 -0.0317546 -0.257921 0.493528 -0.147922 0.0951507 -0.596378 0.0534425 -0.179923 0.00501488 -0.0468185 -1.372 0.194414 -0.313249 0.222416 0.0217451 10.9121 -0.056224 3.58388 0.935431 2.00549 16.9079 1.3095 5.88459 0.92413 3.47355 10.6865 2.5931 4.03254 1.99178 2.85489 -7.55282 0.449581 -2.36078 0.166171 0.0377961 0.159358 -0.674799 -44.4593 4.19589 -11.7154 1.47895 4.79566 1.4739 -1.76463 -346.25 0.830795 -114.349 0.293226 -20.4068 0.120628 -37.4154 434.438 23.843 149.429 8.35149 17.2095 7.38367 52.7072 -85.0245 -376.13 0.00683388 0.00613814 0.0494215 -0.0946428 0.0290418 -0.0193544 0.115397 0.0630581 0.0461084 0.215983 0.00663008 0.265207 -0.0575681 0.126986 0.579928 -0.0160685 -2.09092 -0.506566 -0.732922 -1.58002 -0.401851 -3.24239 -3.31945 -0.6951 -1.23993 -0.432334 -2.0981 -1.40313 -0.827451 -0.383382 -0.667567 1.46144 0.532715 0.552156 0.175093 1.82442 0.183804 0.22608 8.59395 -1.24287 3.69979 -0.357742 12.5301 -0.37145 1.78348 66.3466 10.7846 22.8882 3.66796 33.5422 3.34623 8.1384 -83.3113 -57.1316 -21.2321 -19.3336 -21.504 -19.0968 -2.95791 16.4519 72.7603 0.105501 0.0682141 0.934966 0.776774 -0.911976 -1.04518 1.78149 0.185851 0.587803 0.116057 0.351227 2.94728 0.903569 0.994695 0.415863 0.635049 -39.5564 -0.00631862 -12.7017 1.17084 -8.0963 26.6117 7.9749 9.22102 6.22544 5.50197 65.8847 3.76331 22.3134 2.15425 13.1622 22.5616 1.57401 7.47709 0.520596 0.993446 0.518945 2.4562 95.506 19.5287 32.1182 6.46303 9.00381 6.52671 10.8993 1255.16 1.43346 408.385 -0.464224 -22.5248 0.451907 129.432 683.772 138.829 234.489 47.1579 108.811 45.5481 82.2851 253.983 1041.51 0.253505 0.245203 1.58752 -0.891097 -0.32544 -0.852193 4.28067 -0.113618 1.3117 0.010742 0.745956 10.5943 -0.0947536 2.95527 0.153043 1.52558 -67.1645 -2.84522 -22.4576 -1.0569 -12.8696 -30.5283 1.31018 -10.3527 1.75611 -6.1793 23.511 -0.662912 9.32549 0.232531 5.70016 54.2125 -0.947552 17.1161 -0.305481 0.123314 -0.319764 5.05885 343.306 -2.01558 102.052 -0.705598 3.37754 -0.663037 25.6154 2131.19 62.3944 712.258 21.0912 26.1662 20.5 238.383 -784.407 19.8939 -265.139 7.97254 27.5907 6.32799 -91.0678 610.288 2752.98 0.321642 0.285765 2.24826 -0.723464 -2.66149 -0.504437 5.43123 -0.180597 1.93134 -0.156984 1.13976 12.3469 -0.244704 4.68468 -0.486455 2.66642 -95.1189 -2.33307 -31.8026 -0.576367 -18.3608 -24.7853 -2.59751 -7.38761 -2.22858 -5.17043 192.276 1.38028 64.9806 -0.346355 40.0349 68.7838 -1.5099 23.9716 -0.499189 -1.28403 -0.517601 8.68142 400.097 -5.24978 145.734 -1.7855 -10.4258 -1.80906 56.8551 3018.2 52.479 1008.66 18.4903 17.5863 16.502 337.611 -636.845 -46.5638 -197.831 -16.3322 -40.1969 -15.428 -56.7185 774.321 3414.87 -0.247596 -0.239423 -1.54779 0.882435 0.210415 0.890868 -4.18091 0.114549 -1.43012 -0.03463 -0.906706 -10.3446 0.0399722 -3.64333 -0.366143 -2.50232 65.4838 2.8513 21.2443 0.990355 11.8038 30.2315 -2.09388 9.88845 -2.26741 5.69103 -15.2012 1.02189 -7.71117 -0.25246 -5.58466 -52.949 0.955689 -17.9752 0.316277 -0.32424 0.341388 -6.23316 -335.214 0.832864 -116.016 0.388126 -7.97949 0.317977 -41.7188 -2077.86 -62.4679 -680.656 -20.9163 -24.6633 -20.4402 -218.615 776.782 -33.3431 256.333 -11.348 -36.3733 -10.2867 83.4996 -596.064 -2688.62 -0.0312796 -0.0522882 -0.0619546 0.573993 -0.101595 -0.510775 -0.528186 -0.0426152 -0.161281 0.0355907 -0.0942289 -2.25918 -0.172295 -0.671973 0.281283 -0.390739 2.62116 0.174602 0.885323 0.0559208 0.474191 19.6646 -0.655896 6.51863 -1.36243 4.0465 7.33959 -6.17009 2.08388 -1.97727 1.34902 -6.68921 -0.361246 -2.10715 -0.132164 0.296467 -0.129023 -0.621146 -73.2083 -3.72882 -22.6647 -1.30759 6.06139 -1.2669 -6.38952 -83.1718 -3.77965 -27.9847 -0.731548 -1.33158 -0.797875 -9.50194 505.269 -9.59334 168.218 -3.63405 -21.7334 -3.01802 56.0058 -75.3025 -407.547 -0.00486043 -0.00822118 -0.00967113 0.0874596 -0.00701499 -0.0802888 -0.082073 -0.0486367 -0.0420537 -0.0895425 -0.0312402 -0.355207 0.0509662 -0.177312 -0.146666 -0.130188 0.409164 1.61579 0.181203 2.33999 0.0949782 2.9963 1.81144 0.573936 1.65268 0.146577 0.506791 3.38053 0.775399 2.41437 0.571525 -1.03941 -0.410864 -0.470891 -0.135141 -0.756632 -0.147836 -0.240497 -11.5104 1.09998 -5.11159 0.318195 -3.17084 0.328939 -2.56314 -12.9831 -34.1937 -5.27811 -11.6158 -49.5232 -11.3477 -2.41274 76.9881 31.2795 18.4488 10.5568 28.5543 10.2782 1.46824 -11.701 -63.6238 0.00579165 0.0162293 -0.0255596 -0.0215462 0.184283 -0.0746098 0.0977976 -0.0292734 0.0333997 -0.0161345 0.0187526 0.701208 -0.24933 0.235015 -0.215775 0.134945 1.08137 0.00423357 0.381668 -0.532591 0.294175 -0.738155 1.6137 -0.257946 0.572099 -0.147628 -13.3133 -0.00375476 -4.21089 -0.0136858 -2.439 1.23856 -0.246887 0.420018 -0.0815958 -0.135478 -0.0815527 0.145715 22.7225 -5.38424 7.60603 -1.78109 -4.65671 -1.8185 2.56186 -34.3129 -0.12509 -11.8926 -0.227524 11.2051 -0.170115 -4.27642 -18.9665 27.5804 -6.54148 9.53093 9.7396 9.37672 -2.30986 13.9428 95.6268 -0.185531 -0.266618 -0.94218 1.99182 0.793087 -0.567086 -3.13287 0.045515 -0.928573 0.0890975 -0.542857 -11.5196 0.0242375 -3.2679 0.155963 -1.81018 39.8616 1.37161 13.7215 1.15224 7.94343 68.2383 -1.7389 22.8747 -0.852041 14.4049 -57.2957 2.78148 -18.0033 3.49753 -9.36887 -39.6762 0.375704 -12.2615 0.115677 0.728376 0.121474 -3.4349 -373.289 0.489462 -112.143 0.170416 3.29174 0.163197 -29.0319 -1264.84 -30.3247 -431.035 -10.096 -26.6347 -10.3357 -150.009 1753.34 -24.089 588.091 -10.3333 -9.02767 -7.93221 198.944 -446.647 -2283.26 0.197096 0.27952 1.06739 -2.04277 -1.64749 0.886936 3.32816 -0.0333746 1.14613 -0.126472 0.724083 12.077 -0.00473505 4.24531 -0.24144 2.7124 -45.1589 -0.340048 -15.5183 -0.0686122 -8.99266 -69.9838 0.368943 -24.5459 -0.0248571 -15.7307 119.021 -3.49686 37.4602 -3.53433 20.9546 42.1494 -0.272668 14.3739 -0.0814912 -1.04244 -0.0797063 5.00262 391.353 -0.0664951 135.269 -0.0108267 -5.13455 -0.00771431 48.2527 1432.93 8.67723 487.751 4.14329 4.01223 3.0151 169.433 -1798.19 0.476538 -621.738 1.64792 -6.13567 0.540643 -221.963 474.49 2414.14 -0.174125 -0.251308 -0.856982 1.91248 0.257986 -0.297606 -2.94026 0.0200741 -0.940796 0.053802 -0.520241 -10.8581 -0.0433877 -3.59216 0.157424 -1.99288 36.2571 1.16949 11.9335 1.5613 6.3666 65.5202 -4.57585 23.0191 -2.49861 14.7969 -18.6379 2.72921 -3.76632 3.70586 -0.933406 -37.2369 0.161434 -12.0928 0.0445003 0.431845 0.0520754 -3.83473 -351.854 -0.969495 -116.763 -0.296552 3.32775 -0.317331 -38.6925 -1150.47 -25.9307 -380.482 -8.68597 -35.0837 -8.76975 -124.91 1683.5 -72.9119 582.748 -25.5858 -37.4545 -25.1299 208.357 -419.188 -2146.22 0.0499851 0.04633 0.368687 -0.758699 0.204489 -0.101769 0.844048 0.0513499 0.214129 -0.076028 0.0644081 2.00175 0.199744 0.373266 -0.465555 -0.0132018 -15.5984 -0.181543 -5.34251 0.148928 -3.14624 -25.9924 1.16564 -8.81681 -0.378757 -5.04827 -14.7731 2.60903 -5.61359 0.681038 -3.68762 10.6894 0.435858 2.99913 0.159684 -0.635472 0.152392 0.623 64.8663 4.32104 15.2832 1.5082 -10.044 1.43615 0.82552 494.949 4.3529 168.1 1.3638 -2.26588 1.08969 58.1232 -667.861 17.7968 -225.784 6.01981 -8.60864 6.57725 -77.3467 120.334 536.608 0.0506102 0.0354143 0.451257 0.349864 -0.477517 -0.482456 0.854603 -0.236745 0.308197 0.113415 0.202069 1.53012 0.168654 0.612619 0.626662 0.46178 -19.0917 -5.65104 -6.31903 -0.081431 -4.0057 11.9861 13.2698 5.04535 11.1284 3.57058 34.4977 -5.11723 12.0778 2.56465 7.03652 10.8231 -1.99649 3.80824 -0.646887 0.96407 -0.667249 1.40534 49.5833 3.648 18.753 1.04087 13.5482 1.13423 7.75145 605.796 120.169 201.094 41.2238 2.80521 40.1058 66.4041 307.975 228.307 120.897 81.2146 191.603 74.194 52.0863 121.839 507.914 -0.0107208 -0.00988105 -0.0775252 0.159791 -0.0456761 0.0254817 -0.181031 -0.0459747 -0.0545692 -0.0116888 -0.0160849 -0.426924 -0.301628 -0.112294 -0.145142 -0.0089743 3.27992 0.024536 1.07092 -0.339124 0.584949 5.47431 -2.06101 2.07334 -0.383861 1.37344 3.29982 1.10887 0.989517 0.453327 0.577509 -2.29266 -0.388659 -0.716222 -0.127082 -0.100068 -0.122744 -0.208717 -13.8344 -6.51738 -3.96565 -2.14173 -3.13839 -2.13133 -0.898523 -104.075 -0.626807 -34.2373 -0.27097 6.9878 -0.308232 -11.1113 140.659 -34.8472 51.2599 -11.7333 -6.12875 -12.0406 19.8304 -25.8092 -114.919 0.445961 0.00775294 2.4799 1.45399 0.711969 -2.61041 7.53049 -0.0402528 2.34679 0.0754863 1.46633 0.334976 -0.0817804 -0.562504 0.225853 -0.589675 -104.919 2.68421 -35.0678 3.14842 -19.6354 49.8126 4.89048 16.7447 2.17424 9.63648 -51.4355 -1.34027 -17.9002 -0.605831 -11.9679 95.3698 -0.319233 30.442 -0.12464 0.694713 -0.111701 9.21749 10.8548 -1.76572 -10.9438 -0.525774 4.8814 -0.544572 -13.5673 3329.18 -53.3341 1112.34 -18.8173 -60.6519 -17.7586 372.679 1279.9 87.9311 430.094 34.0203 41.3081 29.0791 145.543 1073.61 3538.34 -0.370933 -0.00634703 -2.04527 -1.13349 -1.23516 2.49654 -6.26357 0.146461 -2.19115 0.0929063 -1.46754 -0.274232 0.123932 -0.632798 0.416909 -0.62526 86.5311 -0.791772 29.082 -2.11766 16.3787 -38.8324 -5.65475 -14.7586 -1.67715 -8.88732 89.2326 0.551979 28.8678 0.923963 17.6307 -79.3249 1.21942 -27.3399 0.420316 0.736678 0.406697 -9.6915 -8.88641 2.67651 -14.6595 0.879043 9.0047 0.935596 -12.6709 -2745.71 13.9057 -920.781 5.30112 39.89 5.08183 -310.639 -997.776 -100.106 -364.494 -38.1089 -31.8972 -32.96 -141.712 -892.985 -2942.74 -0.535075 0.0230121 -3.12281 -2.06975 0.419888 2.87017 -9.03526 0.0802678 -2.95079 0.00339894 -1.94418 0.994267 0.146352 0.222814 0.109597 0.0117383 132.119 -3.0764 44.3762 -3.84913 25.0763 -70.908 -6.92172 -23.8238 -2.39437 -13.1555 -30.3343 -2.21312 -9.02085 -2.82872 -3.85366 -114.427 0.652959 -37.6653 0.256682 -0.0401526 0.233063 -12.2538 32.219 3.16462 8.39938 1.07834 2.37435 1.07258 1.04258 -4192.26 60.7366 -1405.31 22.2986 73.9321 20.725 -473.943 -1821.94 -124.487 -612.028 -46.6903 -46.7999 -41.1494 -206.679 -1288.14 -4145.85 -0.0542735 -0.0364584 -0.484996 -0.39502 0.484167 0.537755 -0.916462 -0.217357 -0.332418 -0.256032 -0.186945 -1.57523 -0.608583 -0.59535 -0.667448 -0.333916 20.5191 -0.697561 6.91193 -2.06123 4.44053 -13.5331 -5.20481 -5.30303 -7.82208 -3.10253 -34.9781 9.85104 -12.4019 2.92274 -6.91172 -11.6065 -1.83765 -4.10003 -0.672919 -2.16866 -0.675713 -1.52292 -51.0451 -13.152 -18.5426 -4.62934 -14.4296 -4.70058 -7.22037 -651.089 14.0819 -218.677 3.54737 42.4394 4.2124 -73.9366 -347.725 -90.2863 -129.761 -33.0005 -135.093 -30.3439 -52.2721 -130.658 -539.999 -0.0162283 -0.0150733 -0.116659 0.234953 -0.0642817 0.038251 -0.27403 0.0607247 -0.103845 0.172598 -0.052287 -0.65126 -0.0615306 -0.279226 0.31527 -0.14402 4.93558 -0.54843 1.7255 -1.63119 1.07169 8.0493 -3.34351 2.98406 -1.97411 1.75087 4.64396 -1.39763 1.48778 -0.0504463 1.04376 -3.47045 0.511947 -1.26351 0.167587 1.45515 0.187666 -0.493167 -21.1039 -1.33119 -8.381 -0.391445 6.80644 -0.405122 -3.70217 -156.61 11.4393 -53.931 3.84879 34.2262 3.78592 -19.1426 206.822 -56.601 74.266 -19.5903 -33.159 -19.0447 28.2225 -39.068 -174.314 0.0284674 0.0264425 0.205686 -0.41406 0.112087 -0.0653014 0.4807 -0.0454049 0.18504 -0.0356818 0.0855491 1.14248 -0.300518 0.487015 -0.461423 0.216074 -8.70211 0.020709 -2.84943 -0.592681 -1.57361 -14.1854 -2.15019 -4.99491 -1.83922 -2.80647 -8.09762 1.03358 -2.73045 0.890843 -1.8034 6.08782 -0.382037 2.24072 -0.126007 -0.297598 -0.129004 0.893895 37.0219 -6.48875 14.6415 -2.14896 -9.96051 -2.26272 6.46323 276.125 -0.152131 91.008 -0.19378 13.031 -0.0116396 29.6497 -364.485 -38.0163 -126.359 -12.8017 -32.6625 -12.3042 -45.2998 68.5325 305.782 -0.699724 0.365247 -3.34911 -3.43382 -0.46373 3.24983 -11.8155 -0.140708 -3.99192 -0.219393 -2.45704 15.781 0.0777736 5.94417 0.0319362 4.07325 141.693 -4.25497 46.0055 -5.20381 25.7163 -117.64 -3.115 -39.9203 -1.78685 -24.1562 33.5017 -3.2671 11.9373 -0.841528 9.92766 -149.637 -1.22035 -50.3794 -0.427809 -1.94237 -0.438656 -17.1209 511.379 1.72693 185.328 0.580838 0.796169 0.635352 71.8809 -4496.05 85.3534 -1473.59 28.0611 102.046 26.4767 -474.42 -3022.69 -63.1811 -1022.16 -18.2809 -40.2062 -21.192 -349.657 -1684.52 -4389.33 -0.456549 0.197091 -2.0338 -1.85277 -1.92676 2.57853 -7.70927 -0.0399701 -2.80389 -0.17069 -1.83281 8.5156 -0.052161 2.43253 -0.191613 1.32589 86.0455 -1.25831 28.2133 -2.85415 15.7121 -63.4745 -4.27667 -21.2666 -3.47346 -13.1162 139.197 -0.149261 46.6694 0.765153 28.8482 -97.6339 -0.358578 -34.5536 -0.143059 -1.49988 -0.166367 -12.8592 275.946 -1.1016 83.2625 -0.346294 -4.08212 -0.372293 21.969 -2730.3 23.7908 -900.69 7.04233 55.4971 6.69676 -294.019 -1630.94 -78.5575 -546.844 -25.5668 -64.6778 -26.0369 -183.796 -1099.1 -2990.87 -0.508534 0.218156 -2.27257 -2.099 -1.79255 2.6824 -8.5871 -0.197151 -3.09329 -0.207767 -2.06141 9.4257 -0.228244 2.72386 0.0919364 1.32793 96.1475 -3.23333 31.0125 -4.49589 17.1841 -71.9102 -3.84107 -25.6528 -2.89186 -16.2446 129.501 0.22648 43.3832 0.386254 27.2383 -108.751 -1.68806 -38.2359 -0.597995 -1.81961 -0.614489 -14.1139 305.437 -4.90286 92.8385 -1.60401 2.04958 -1.69108 24.7111 -3050.84 65.2383 -995.58 21.1272 89.6535 20.3443 -317.405 -1847.69 -71.8002 -646.239 -23.5976 -55.4035 -24.0535 -234.543 -1224.25 -3335.67 0.261318 -0.0335815 0.947383 -0.44193 -1.44581 1.19192 4.41261 0.595075 1.73909 0.166797 1.14411 -1.45093 0.817602 -0.499924 -0.0896974 0.000602422 -40.0817 4.85932 -12.902 1.94503 -7.38229 -15.1402 -2.57376 -7.79767 3.93983 -5.14255 104.451 2.99976 33.3337 1.08141 16.753 55.8834 5.03629 20.9108 1.82354 1.44189 1.82014 8.5111 -47.0172 17.6585 -16.0329 6.1875 -1.94752 6.11842 -5.63086 1271.83 -101.477 414.476 -30.7184 -38.8721 -30.6392 131.504 -389.018 -45.3516 -177.115 -20.0064 66.2524 -13.228 -90.4824 629.098 1955.92 0.448959 -1.27376 1.27892 9.60176 10.6958 -8.46593 7.5811 0.448167 2.71945 0.45327 1.7593 -55.0343 0.0355455 -18.2833 -0.213228 -11.085 -54.1085 14.0521 -17.0221 11.9441 -9.13682 328.949 8.17847 109.541 0.375882 67.8153 -772.703 -0.558691 -254.345 -4.20572 -153.306 96.0108 3.80463 33.6598 1.24561 3.88473 1.34652 12.2982 -1783.37 0.60477 -593.462 0.397092 -4.97693 0.313713 -197.233 1716.91 -295.48 551.167 -103.553 -249.596 -96.0308 169.78 8452.15 167.56 2822.46 52.9566 33.2772 56.9919 944.411 1080.82 -384.992 -0.11048 -0.474186 -1.79152 0.540003 2.22813 1.28546 -1.86557 -0.350243 -0.56467 -0.164018 -0.0853693 -20.4878 -0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/dump_ld b/examples/PACKAGES/pod/Ta/dump_ld deleted file mode 100644 index c0c396bbb2..0000000000 --- a/examples/PACKAGES/pod/Ta/dump_ld +++ /dev/null @@ -1,25 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -16 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -0.0000000000000000e+00 4.0000000000000000e+00 -ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] -1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 -2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 6.82082 75.558 1130.38 3.7543 377.735 2.60159 227.282 708.186 3.76996 238.087 1.31154 5.3991 1.36466 80.6997 9277.1 8.79038 3099.12 2.94312 10.508 2.91447 1037.51 -8047.16 -80.6115 -2687.36 -27.0391 -70.2548 -26.5647 -899.108 6874.29 175.051 2319.75 62.547 129.692 61.9564 792.829 6312.43 35078.4 -3 9.07817 21.5767 -17.7163 19.2161 -36.0833 9.50274 82.4132 0.378989 27.5003 0.296424 16.6666 465.554 0.148808 155.274 0.252925 93.388 313.868 5.45895 104.871 3.39856 64.9239 369.258 3.88638 123.48 4.33286 74.3833 1302.01 3.80092 434.858 2.47532 261.553 748.161 3.44052 249.653 1.11069 2.69099 1.14623 83.3946 10045.1 3.21079 3350.3 1.0439 5.45729 1.08425 1118.05 -5560.59 -96.7124 -1857.94 -33.3145 -60.21 -32.7292 -622.219 7095.69 74.681 2372.8 25.9121 83.2605 25.3364 796.021 6791.94 38367.8 -4 8.34989 21.4804 -21.702 18.1332 -34.3754 11.7956 69.7207 0.0379915 23.2734 0.21755 14.0452 461.406 0.0584731 153.974 0.577297 92.6135 470.976 1.09499 157.518 1.51571 95.1392 328.812 2.42867 110.719 2.29965 67.8179 1181.67 0.986426 396.217 2.00442 239.881 582.16 0.317225 194.331 0.103269 1.81652 0.100326 64.9608 9911.18 1.25602 3307.43 0.411565 12.4006 0.429819 1104.96 -10221.1 -23.7634 -3418.45 -8.39113 -32.894 -7.85833 -1147 5962.42 44.0395 2007.7 15.9211 41.7 14.764 682.645 4860.97 32169.5 -5 8.50678 21.5678 -20.8079 18.0509 -35.3966 11.6089 72.3653 0.0311681 24.161 0.148448 14.58 465.171 0.0417005 155.206 0.370962 93.2962 432.968 2.02002 145.177 2.39613 87.9422 325.836 4.90539 108.911 3.50042 65.6802 1252.92 4.18559 418.577 4.02373 252.37 615.596 0.26514 205.532 0.0892271 1.26282 0.0895989 68.7335 10032.7 0.899389 3347.46 0.310263 8.00083 0.31849 1117.96 -9009.16 -42.0323 -3020.82 -14.0737 -49.8585 -13.9072 -1018.46 5881.65 88.547 1965.94 30.8695 63.1859 29.9864 658.859 5236.74 33662.2 -6 8.88963 21.5706 -18.6875 18.8352 -35.8183 10.0705 79.0255 0.269777 26.4669 0.263336 16.0472 465.292 0.189032 155.31 0.349965 93.5274 349.224 3.86444 117.13 2.96705 71.775 354.764 3.06524 118.517 4.30347 71.651 1282.95 0.606733 428.58 1.78953 258.129 702.508 2.39821 235.281 0.807793 2.34096 0.814815 79.1724 10036.6 4.07754 3350.14 1.38604 7.54895 1.36527 1119.76 -6526.15 -72.2169 -2188.87 -22.9031 -55.4468 -24.0344 -738.518 6682.04 57.7343 2232.3 19.16 81.0567 19.2354 747.416 6245.04 36770 -7 8.78792 21.6715 -19.1096 17.8588 -36.6598 11.1111 77.2276 0.184298 25.8181 0.292361 15.6294 469.653 0.139435 156.779 0.584005 94.3001 365.177 2.2489 122.366 1.72086 75.1754 318.938 1.63951 106.554 1.97166 64.1938 1343.94 7.87845 448.306 5.68984 269.672 678.67 1.6196 226.887 0.548912 2.56925 0.545222 76.0671 10178.1 3.02177 3397.64 1.01493 12.6562 0.993059 1135.88 -6978.4 -42.9756 -2338.37 -14.621 -32.885 -14.2282 -787.576 5695.85 29.2798 1902.93 9.56777 35.2115 9.87979 637.202 5964.1 36270.2 -8 8.57126 21.5176 -20.2996 18.8473 -36.4047 11.4339 73.4664 0.107844 24.6679 0.170497 14.9443 463.008 0.282877 154.665 0.360751 93.1367 412.073 1.77098 138.707 2.39774 84.2869 355.221 4.71338 118.799 3.92319 71.7868 1325.3 0.766534 442.995 2.42188 267.336 629.7 0.924361 211.435 0.306968 1.46137 0.320876 71.5145 9962.83 6.08684 3328.02 2.13055 7.7625 2.09158 1114.09 -8364.9 -35.9502 -2815.7 -12.8047 -48.6731 -12.1094 -956.571 6694.97 88.8345 2239.04 29.6548 73.9416 29.9329 751.337 5397.32 34015.5 -9 8.68738 20.883 -21.313 19.6564 -34.0921 12.0501 75.4706 0.320461 25.3656 0.423179 15.5166 436.1 0.512785 145.749 0.462811 87.7359 454.245 3.44733 151.768 4.10355 91.7879 386.375 12.3434 131.928 9.26773 81.3727 1162.27 0.887012 390.276 1.67367 235.948 655.642 2.78397 220.36 0.992544 3.67632 1.03394 74.6685 9107.09 10.7085 3043.68 3.5307 9.6649 3.52145 1019.82 -9681.35 -73.4731 -3234.64 -24.3165 -87.4591 -23.6358 -1083.21 7594.74 242.628 2593.23 93.4017 182.17 89.1079 906.989 5695.81 32912.8 -10 8.88726 21.4817 -18.8397 19.0387 -35.0694 9.95552 78.9835 0.100136 26.4637 0.403244 16.0296 461.463 0.0463147 154.123 0.724312 92.7154 354.935 0.945181 119.408 1.9192 73.8898 362.472 4.52031 121.384 3.68824 73.79 1229.86 1.86347 411.451 3.59339 248.114 701.947 0.889936 235.19 0.307487 3.58374 0.29082 79.1944 9913.01 0.994917 3310.82 0.337729 15.5595 0.3384 1107.9 -6686.88 -17.8069 -2249.61 -6.22946 -36.1572 -6.07581 -763.702 6901 86.0608 2310.99 29.0788 70.2192 28.8146 777.397 6238.39 36448 -11 8.85551 20.9604 -20.5783 19.1728 -33.138 11.6017 78.42 0.397046 26.3551 0.591422 16.0971 439.339 0.256048 146.849 0.481701 88.379 423.465 2.66449 141.729 2.99435 86.5991 367.596 12.1698 124.705 9.39843 76.6795 1098.13 7.35266 367.813 5.3271 221.601 694.449 3.51604 233.388 1.22935 5.23734 1.2886 79.0654 9208.73 5.36687 3078.02 1.73028 10.0967 1.76061 1031.71 -8714.17 -54.8306 -2916.53 -17.7868 -61.6186 -18.2601 -980.175 7047.85 233.329 2390.95 86.0413 180.194 84.2878 825.369 6149.7 34453 -12 8.60726 20.8375 -21.8853 19.1315 -33.469 12.4884 74.0849 0.357841 24.9489 0.457737 15.1619 434.2 0.40039 144.943 0.439226 87.0949 478.966 3.65397 160.722 3.23546 97.504 366.014 11.4707 123.452 7.8533 76.5065 1120.17 1.40609 374.496 1.77765 225.409 637.668 3.08003 214.742 1.1546 3.93986 1.15411 73.0698 9047.64 8.34312 3020.25 2.66986 9.15236 2.74761 1009.68 -10482.3 -79.9682 -3517.44 -25.805 -70.809 -25.2406 -1188.27 7002.38 219.451 2361.82 83.4582 150.245 79.6457 806.386 5488.57 32167.7 -13 8.26363 21.471 -22.1293 18.0515 -35.139 12.3372 68.2876 0.0166374 22.7873 0.179346 13.7288 461.005 0.0601076 153.718 0.524162 92.3926 489.707 1.23022 163.417 1.8075 98.2847 325.858 4.62303 108.897 4.62651 65.9297 1234.75 1.79686 412.715 3.97162 248.863 564.303 0.137485 188.305 0.0458134 1.48205 0.0502254 62.9046 9898.25 1.29057 3300.49 0.429902 11.2543 0.431122 1100.88 -10836.9 -27.224 -3616.31 -9.02716 -39.9988 -8.86018 -1208.09 5882.25 83.4528 1965.76 28.226 83.5157 27.4335 658.548 4663.19 31480.9 -14 9.02092 21.2084 -18.9831 19.1193 -34.1695 10.3612 81.3771 0.233268 27.353 0.37512 16.5948 449.796 0.35605 150.032 0.423853 90.1782 360.358 2.42295 121.741 2.58328 75.7884 365.548 6.36127 123.158 4.6381 75.7658 1167.55 0.157447 389.499 1.77777 233.997 734.097 2.1043 246.749 0.697062 3.38393 0.728513 83.6454 9539.46 7.55126 3181.93 2.57031 8.98924 2.56622 1062.04 -6840.72 -45.9951 -2311.03 -15.5405 -49.0388 -15.5501 -790.548 6989.02 121.623 2354.69 43.3786 88.6773 42.1955 802.132 6622.23 36603.1 -15 8.77429 21.0281 -20.3511 20.5414 -32.6079 9.79667 76.9882 0.41331 25.7702 0.620366 15.6344 442.181 0.00242333 147.852 0.418274 88.9206 414.166 3.1622 138.413 3.25116 84.3004 421.951 6.9903 142.747 5.80199 88.3782 1063.27 1.05124 359.156 2.6746 217.434 675.516 3.6265 226.115 1.24317 5.44327 1.26974 76.0093 9298.22 0.050958 3109.04 0.0166354 8.7955 0.0197619 1042.74 -8428.72 -64.3541 -2816.84 -22.4697 -66.1646 -21.5318 -943.876 8667.47 143.591 2932.23 55.2809 119.181 52.1648 1006.83 5927.18 34042.7 -16 8.44299 21.6032 -21.1539 17.1296 -36.122 12.7214 71.2841 0.0462392 23.8318 0.128673 14.4348 466.697 0.128065 155.827 0.290891 93.8969 447.488 1.3902 149.41 2.39914 90.4443 293.424 2.86048 98.5312 2.79516 59.7374 1304.8 0.762991 435.917 1.80361 263.055 601.851 0.390397 201.212 0.132761 1.08639 0.138592 67.4693 10082.1 2.76662 3366.36 0.92775 6.28416 0.954031 1125.92 -9466.13 -29.4082 -3160.6 -9.93853 -50.7512 -9.65067 -1057.04 5026.23 48.999 1687.8 17.1635 47.8801 15.9877 570.651 5081.42 33268.1 diff --git a/examples/PACKAGES/pod/Ta/Ta_fit.pod b/examples/PACKAGES/pod/Ta/in.fitpod similarity index 100% rename from examples/PACKAGES/pod/Ta/Ta_fit.pod rename to examples/PACKAGES/pod/Ta/in.fitpod diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/in.pod new file mode 100644 index 0000000000..20f8556450 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/in.pod @@ -0,0 +1,45 @@ +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.816 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} + diff --git a/examples/PACKAGES/pod/Ta/Ta_compute.pod b/examples/PACKAGES/pod/Ta/in.pod.compute similarity index 54% rename from examples/PACKAGES/pod/Ta/Ta_compute.pod rename to examples/PACKAGES/pod/Ta/in.pod.compute index d0b574991b..5f3dddb582 100644 --- a/examples/PACKAGES/pod/Ta/Ta_compute.pod +++ b/examples/PACKAGES/pod/Ta/in.pod.compute @@ -32,21 +32,21 @@ pair_coeff * * # set up per-atom computes -compute ld all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta -compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta # set up compute snap generating global array -compute gdd all pod/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta -fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector +compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector -compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta -fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector +compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector -dump mydump_ld all custom 1000 dump_ld id c_ld[*] -dump mydump_dd all custom 1000 dump_dd id c_dd[*] +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor -fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt +fix ldprint all print 1 "${sample_ld1}" run ${nsteps} diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 new file mode 100644 index 0000000000..95ef4b7025 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 @@ -0,0 +1,119 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod Ta_param.pod Ta_data.pod +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 449748 +size of descriptor matrix: 62 x 62 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 +Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 +Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 +Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 +GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 +GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 +Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 +Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.003373 0.006207 0.096395 0.176283 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 new file mode 100644 index 0000000000..67c033bbfc --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 @@ -0,0 +1,119 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod Ta_param.pod Ta_data.pod +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 449748 +size of descriptor matrix: 62 x 62 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 +Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 +Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 +Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 +Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 +GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 +GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 +Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 +Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 +Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.003373 0.006207 0.096395 0.176283 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 new file mode 100644 index 0000000000..bbcecb03ad --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 @@ -0,0 +1,293 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 2 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 2 +variable ny equal ${nrep} +variable ny equal 2 +variable nz equal ${nrep} +variable nz equal 2 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 2 0 ${ny} 0 ${nz} +region box block 0 2 0 2 0 ${nz} +region box block 0 2 0 2 0 2 +create_box 2 box +Created orthogonal box = (0 0 0) to (4 4 4) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 16 atoms + using lattice units in orthogonal box = (0 0 0) to (4 4 4) + create_atoms CPU = 0.002 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_style zero 6 +pair_coeff * * + +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# set up compute snap generating global array + +compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] + +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt + +run ${nsteps} +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8 + ghost atom cutoff = 8 + binsize = 4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pod/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute podd/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute pod/gdd, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute pod/ldd, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +0.265074145878138 +Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 3.232e-06 on 1 procs for 0 steps with 16 atoms + +154.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.232e-06 | | |100.00 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1984 ave 1984 max 1984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4311 ave 4311 max 4311 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8623 ave 8623 max 8623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8623 +Ave neighs/atom = 538.9375 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 new file mode 100644 index 0000000000..6d34e6c9fa --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.816 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.816 +Lattice spacing in x,y,z = 3.816 3.816 3.816 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) + create_atoms CPU = 0.001 seconds + +mass 1 180.88 + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -10.361449 0 -10.322974 -354249.12 + 10 300.08332 -10.361459 0 -10.322974 -354201.89 + 20 300.33492 -10.361492 0 -10.322974 -354060.15 + 30 300.76425 -10.361547 0 -10.322974 -353823.72 + 40 301.39008 -10.361627 0 -10.322974 -353492.3 + 50 302.24056 -10.361736 0 -10.322974 -353065.43 + 60 303.35321 -10.361879 0 -10.322974 -352542.47 + 70 304.77506 -10.362061 0 -10.322974 -351922.54 + 80 306.56275 -10.36229 0 -10.322974 -351204.53 + 90 308.78281 -10.362575 0 -10.322974 -350386.99 + 100 311.51191 -10.362925 0 -10.322974 -349468.1 +Loop time of 0.262752 on 1 procs for 100 steps with 128 atoms + +Performance: 16.441 ns/day, 1.460 hours/ns, 380.587 timesteps/s, 48.715 katom-step/s +97.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26055 | 0.26055 | 0.26055 | 0.0 | 99.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0007928 | 0.0007928 | 0.0007928 | 0.0 | 0.30 +Output | 0.00029978 | 0.00029978 | 0.00029978 | 0.0 | 0.11 +Modify | 0.00047709 | 0.00047709 | 0.00047709 | 0.0 | 0.18 +Other | | 0.0006355 | | | 0.24 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3328 ave 3328 max 3328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3328 +Ave neighs/atom = 26 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 new file mode 100644 index 0000000000..04dfc667b5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD potential for InP + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.816 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.816 +Lattice spacing in x,y,z = 3.816 3.816 3.816 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) + create_atoms CPU = 0.002 seconds + +mass 1 180.88 + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 4 +inverse polynomial degree: 8 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 4 +four-body angular degree: 3 +five-body radial basis functions: 2 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 28 +number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 62 +number of global descriptors: 62 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 62 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.188 | 3.188 | 3.188 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -10.361449 0 -10.322974 -354249.12 + 10 300.08332 -10.361459 0 -10.322974 -354201.89 + 20 300.33492 -10.361492 0 -10.322974 -354060.15 + 30 300.76425 -10.361547 0 -10.322974 -353823.72 + 40 301.39008 -10.361627 0 -10.322974 -353492.3 + 50 302.24056 -10.361736 0 -10.322974 -353065.43 + 60 303.35321 -10.361879 0 -10.322974 -352542.47 + 70 304.77506 -10.362061 0 -10.322974 -351922.54 + 80 306.56275 -10.36229 0 -10.322974 -351204.53 + 90 308.78281 -10.362575 0 -10.322974 -350386.99 + 100 311.51191 -10.362925 0 -10.322974 -349468.1 +Loop time of 0.134056 on 4 procs for 100 steps with 128 atoms + +Performance: 32.225 ns/day, 0.745 hours/ns, 745.959 timesteps/s, 95.483 katom-step/s +90.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10115 | 0.10421 | 0.10541 | 0.5 | 77.74 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.024822 | 0.026183 | 0.029671 | 1.3 | 19.53 +Output | 0.00057395 | 0.00094904 | 0.0011461 | 0.0 | 0.71 +Modify | 0.00037802 | 0.00041906 | 0.00046194 | 0.0 | 0.31 +Other | | 0.002294 | | | 1.71 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 832 ave 832 max 832 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3328 +Ave neighs/atom = 26 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/pod.gdd.dat b/examples/PACKAGES/pod/Ta/pod.gdd.dat deleted file mode 100644 index 52afa49001..0000000000 --- a/examples/PACKAGES/pod/Ta/pod.gdd.dat +++ /dev/null @@ -1,53 +0,0 @@ -# Time-averaged data for fix gdd -# TimeStep Number-of-rows -# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] -0 49 -1 16 139.502 341.467 -322.364 301.061 -558.213 178.025 1217.17 3.54361 407.75 5.4385 247.263 7288.81 3.25819 2433.47 7.14381 1464.12 6521.41 42.6546 2184.43 43.7376 1331.68 5674.71 94.4435 1908.97 79.4486 1165 19499.4 39.0061 6523.84 45.9529 3932.66 10627.4 31.2643 3560.23 10.7556 47.7241 11.0114 1198.66 155612 69.1093 51952.9 23.0733 152.394 23.1467 17372.6 -132455 -848.45 -44364.2 -285.628 -878.695 -280.802 -14929.1 107147 1800.09 36049.6 650.201 1511.56 632.185 12243.9 92853.9 554374 -2 0 -1.71226 1.18644 -5.72168 -14.2026 -10.1111 10.4063 -32.219 -3.14334 -12.6834 -1.51144 -8.71421 51.7426 -2.24368 11.0928 -2.35072 2.00007 161.166 -21.4398 45.2831 -10.8518 25.1564 -544.687 45.2932 -196.537 15.6181 -126.407 713.847 -33.5197 226.798 -27.8508 121.565 -452.454 -28.9448 -168.077 -9.71677 -14.666 -9.83593 -67.68 1691.56 -47.6884 432.813 -16.8424 -49.1279 -17.217 56.613 -2835.97 343.276 -787.033 117.304 172.352 117.571 -162.197 -15671.4 802.994 -5524.96 260.235 236.565 251.337 -2050.27 -5623.99 -10983.1 -3 0 -1.27018 3.71202 -0.730237 -17.6979 -20.9172 11.0011 -22.0578 -1.335 -7.30524 -3.167 -4.10006 159.891 1.60171 53.7177 -1.31133 33.0622 47.6669 -27.3828 14.3183 -29.6384 7.81344 -669.842 -64.6081 -221.594 -39.9412 -135.75 1482.57 -6.64938 486.591 -6.25031 293.817 -287.317 -12.0359 -95.4859 -3.95967 -28.4545 -4.41944 -31.4222 5165.57 34.9674 1731.93 11.419 -26.3519 11.4917 583.869 -2004.41 549.125 -638.514 187.605 586.353 173.659 -187.908 -19032.2 -1285.21 -6326.45 -415.12 -822.517 -432.244 -2093.11 -3326.85 2373.82 -4 0 1.20718 -2.15286 2.54518 15.3568 11.5486 -10.9218 21.59 1.48802 8.44632 1.01294 6.0115 -92.5985 -1.64272 -29.4332 0.426649 -15.0188 -105.828 12.6939 -22.4745 8.2745 -11.228 595.473 2.87678 207.299 17.7254 134.319 -806.053 28.4463 -251.882 19.4721 -143.174 289.342 13.2275 107.721 4.89179 9.44382 4.70798 43.4013 -2987.33 -35.3818 -965.872 -11.932 8.10691 -11.9024 -302.078 3319.73 -252.785 853.39 -73.4214 -144.876 -79.4044 116.399 17299.7 149.827 5956.66 38.3742 423.534 50.6902 2111.62 3444.06 2327.58 -5 0 -1.99803 6.61653 6.26013 -10.5883 -27.7148 -0.62483 -36.1278 -2.42942 -14.2557 -3.5189 -10.4623 278.861 -2.80108 89.3829 -1.60973 51.1707 -268.941 7.60678 -88.6845 0.241063 -53.1507 -391.569 -43.8113 -139.297 -46.4853 -97.1746 1900.06 3.10574 623.485 -10.7555 372.264 -489.536 -22.7284 -183.234 -8.4627 -32.5786 -8.99636 -74.3883 8815.53 -56.7119 2864.86 -18.6646 -31.117 -18.7669 905.804 8634.54 -135.499 2861.43 -56.3989 27.2906 -48.2942 942.058 -10857.4 -920.098 -3793.92 -339.664 -944.304 -336.895 -1383.39 -5891.85 5877.17 -6 0 3.0412 -7.13113 0.508789 21.2402 24.5232 -9.08227 54.8382 5.8606 20.3144 6.37212 13.2025 -300.791 5.38744 -97.8446 8.39789 -58.1172 1.2467 38.2501 2.2908 26.8241 -1.51967 810.399 38.5926 266.303 48.9855 169.576 -1665.91 19.0666 -542.91 26.4995 -324.79 741.239 53.5828 265.693 19.2272 58.163 19.5523 101.069 -9516.44 111.589 -3123.08 36.6414 175.549 36.5985 -1007.94 -645.642 -722.208 -255.819 -249.804 -507.677 -242.313 -110.426 23203.9 907.753 7683.61 326.71 1066.66 319.894 2524.49 8901.8 668.962 -7 0 -0.531556 4.06847 11.5973 11.8798 4.39191 -24.9162 -8.94187 -1.32612 -3.59025 -1.75803 -3.41671 170.163 -1.48152 56.0589 0.413438 32.3316 -431.93 22.7707 -142.834 20.3704 -79.3855 456.37 -8.43561 130.86 4.48822 70.787 -304.244 -48.4603 -126.147 -33.6793 -89.3064 -112.484 -12.1355 -43.3799 -5.25111 -16.3999 -5.65167 -18.3648 5337.2 -28.7704 1767.85 -7.89398 11.8103 -8.00378 582.757 12042.6 -405.605 3999.39 -137.193 -370.558 -133.112 1320.99 13163.2 -97.1505 3992.31 -109.024 140.954 -90.9239 1052.99 -1253.5 10352.1 -8 0 2.74376 -4.98831 5.15245 28.8349 30.4984 -20.2633 50.4944 4.10007 18.8177 4.38325 12.1746 -214.108 0.307813 -67.0293 3.72786 -38.0271 -150.701 44.5051 -44.8579 37.6474 -26.9595 1102.5 60.1074 368.663 43.5134 230.656 -2152.34 18.6493 -707.723 17.9426 -421.246 695.628 37.8876 249.736 12.5135 40.3533 13.2435 95.1333 -6893.23 5.47808 -2205.76 2.0604 77.7196 2.98481 -673.99 2893.06 -806.712 862.82 -278.94 -699.673 -267.048 218.839 31625 1291.64 10585.2 420.043 967.567 422.537 3558.58 8503.95 6193.78 -9 0 0.640608 0.0146049 2.88415 4.29522 -2.13348 -1.11688 11.4403 1.43383 4.42707 -0.0100667 3.52629 0.267156 1.25348 1.58617 2.42861 3.29321 -97.7102 12.1899 -26.437 1.80988 -14.5195 162.106 -66.1861 67.325 -19.9454 42.3313 143.105 17.8452 53.3579 17.1417 36.9065 153.33 12.6625 56.4793 4.48579 -0.401078 4.25059 22.5197 -2.84484 26.8272 31.5587 9.15047 51.7154 9.39432 32.2329 2412.95 -222.877 688.778 -84.607 -24.3502 -81.9307 152.237 4573.6 -1248.87 1774 -449.845 -361.086 -415.842 764.72 1827.87 5683.23 -10 0 -1.52616 3.40335 -2.09757 -15.7506 -9.43124 8.04783 -27.1519 -2.78101 -10.3831 -1.9021 -7.10569 145.793 2.44536 48.2985 -1.63452 27.5727 85.1319 -25.5721 17.4925 -13.7573 8.76856 -601.295 -7.84448 -214.192 -32.7627 -142.012 673.879 -4.83628 209.024 -6.10774 123.82 -362.485 -25.6104 -132.669 -9.43487 -17.4975 -9.20263 -51.9285 4685.01 53.016 1555.64 17.6317 -34.1121 17.5455 514.521 -2593.95 475.704 -650.457 150.049 254.87 156.385 -76.0431 -17230.9 -252.058 -6019.31 -67.6741 -711.316 -86.9269 -2191.61 -4303.78 -807.445 -11 0 -0.916136 2.40014 -1.38124 -17.8105 -20.8895 14.3461 -15.0604 0.0259635 -4.62048 -2.2469 -3.09715 102.707 -1.22472 36.5669 -3.52485 22.7972 76.8201 -17.1947 18.6581 -21.383 6.68712 -666.155 -43.0753 -229.769 -11.8224 -146.212 1453.04 -23.6663 475.235 -17.2002 288.825 -185.221 0.495168 -58.3878 0.442337 -19.3529 0.336784 -17.1623 3296.79 -25.3272 1149.4 -7.13509 -73.8676 -7.69495 416.904 -2955.21 357.358 -844.982 136.093 427.593 123.475 -187.729 -18724.2 -879.304 -6413.61 -280.586 -286.397 -275.198 -2249.37 -2019.05 769.646 -12 0 0.490027 -0.741764 0.986647 7.45855 14.2662 -8.78368 9.15998 -0.0988179 2.98464 1.33543 2.03385 -31.754 1.70524 -8.78574 2.02962 -4.29361 -21.2154 -17.8662 -10.3865 -4.78538 -5.98063 286.031 22.9748 107.735 6.31416 72.2589 -995.247 -14.526 -322.505 -0.738772 -188.124 127.832 -0.665673 42.1909 -0.0707228 11.6685 -0.298358 13.702 -1019.66 36.4482 -302.047 12.2409 43.0567 11.9308 -75.3091 99.2829 367.391 102.009 115.242 109.668 117.396 79.9121 8245 453.84 2993.45 154.785 141.513 142.608 1161.37 1579.54 1852.07 -13 0 0.37776 0.221181 2.33071 4.4966 7.56891 -7.76065 6.8062 -0.0815566 3.11051 0.134582 2.12171 9.53988 3.85398 5.76546 2.31128 4.90635 -72.0485 -13.4333 -21.704 -9.45771 -10.6354 170.881 0.587047 64.7892 4.52624 41.6551 -529.321 -7.76953 -172.904 -5.37533 -98.4419 91.9653 -1.01939 37.9367 -0.429224 0.908315 -0.451243 17.7129 308.762 81.2597 157.803 26.6759 49.1619 26.4973 89.6278 1555.13 267.351 476.705 90.6937 191.586 87.641 130.435 4875.44 9.63979 1784.05 30.3668 87.3979 20.2535 716.761 1104.55 4410.39 -14 0 0.798816 -2.77115 0.976132 20.2624 18.5938 -14.9692 12.3815 0.231409 3.89383 1.72379 2.46808 -119.295 -2.28627 -43.314 1.57561 -26.7271 -74.4515 31.3442 -20.0856 28.3389 -11.4825 742.847 51.1614 248.982 25.5107 158.005 -1311.48 -1.66915 -422.594 5.05656 -256.493 141.827 1.73302 45.3148 0.593481 14.584 0.728743 13.8016 -3851.69 -49.3618 -1360.3 -16.333 32.9032 -16.6841 -504.507 3308.78 -643.889 1009.19 -217.859 -581.38 -208.511 273.159 20448.6 1034.29 6848.3 381.919 540.576 356.627 2302.85 1416.52 -3080.31 -15 0 -0.741996 1.73418 -1.10928 -13.1259 -19.813 12.8203 -13.0665 -0.325837 -4.70584 -1.44859 -2.93759 73.9783 -1.09844 23.6504 -2.34293 14.2212 24.1912 5.01978 7.40005 -3.88683 3.54626 -484.753 -29.9707 -168.082 -17.5196 -107.064 1386.63 18.6252 445.399 9.43615 262.951 -172.598 -2.71354 -60.6142 -1.07493 -12.3723 -0.964495 -22.3242 2367.34 -23.4512 767.913 -8.18451 -49.6024 -7.88579 241.869 -92.3504 -88.7983 -19.784 -28.0913 76.7181 -31.4575 -1.38423 -13444.5 -654.734 -4606.57 -241.513 -398.394 -221.937 -1617.54 -2026.92 -867.526 -16 0 -0.372246 0.975509 -0.839743 -11.4258 -9.01447 10.4901 -5.76355 0.174164 -2.95877 0.438347 -2.32213 41.7925 0.611914 14.2277 1.54308 7.15601 45.7004 -8.45185 4.78009 -4.13162 4.11594 -422.968 -33.5041 -139.29 -26.792 -86.8866 624.531 -7.96431 202.399 -6.61835 123.625 -66.0888 1.6607 -30.9924 0.508964 4.02753 0.429973 -16.3164 1343.07 13.1926 454.152 4.03357 33.2714 4.25857 155.642 -1756.53 193.023 -369.313 45.0093 99.7628 52.8619 21.0657 -11743.8 -676.051 -3885.33 -267.699 -534.43 -243.764 -1274.9 -662.706 253.544 -17 0 -2.33734 4.28617 -5.40334 -28.5204 -26.7845 20.3813 -42.0452 -2.73406 -15.335 -3.62383 -10.4198 183.96 0.759292 57.6643 -3.32366 31.5124 189.348 -43.2541 60.4641 -35.2538 35.3065 -1089.78 -21.1777 -373.762 -21.3873 -231.516 1886.96 -7.01382 621.894 -13.827 369.373 -566.792 -25.2053 -200.825 -7.94209 -33.0579 -8.70113 -74.8644 5922.29 16.7609 1897.25 4.72709 -69.5068 4.75598 581.249 -4865.46 803.673 -1565.21 279.436 671.82 266.699 -487.979 -31243.1 -523.2 -10637.6 -156.807 -535.497 -165.838 -3695.18 -6786.83 -4925.83 -18 0 -0.958193 0.869727 -1.87082 -1.91227 5.24627 -4.02202 -18.002 -3.60543 -6.88436 -0.683719 -4.84816 38.0776 -0.149863 11.523 -1.21541 4.97609 58.173 -31.2032 14.5709 -12.5074 7.15534 -68.1952 15.5661 -24.7301 -16.9064 -13.9864 -358.385 -17.997 -114.364 -12.4853 -69.9969 -252.543 -32.8627 -92.1219 -12.0899 -6.83974 -11.4961 -35.9892 1249.51 -2.73776 391.428 -1.28943 -25.2804 -1.24213 113.531 -1261.09 577.986 -320.615 170.235 220.546 185.626 -41.7255 -1789.31 257.889 -632.491 110.151 -345.224 78.5544 -231.644 -3137.29 -5006.35 -19 0 0.695862 -0.236563 3.51622 0.146266 -4.93615 -0.453425 13.0472 2.63692 5.10352 1.31655 2.8568 -10.7555 2.52574 0.00673139 3.38008 0.718782 -100.715 15.57 -38.9766 2.12928 -25.7757 -6.62801 -13.2192 12.0541 3.26306 11.3018 335.246 -20.756 131.606 -18.1383 86.5766 182.832 23.6434 67.4445 8.70436 11.5717 8.23308 26.9464 -365.403 53.5731 -45.4104 18.1833 72.0855 18.6572 36.4484 1860.01 -266.04 728.747 -84.7152 -24.2567 -88.0416 314.512 -554.55 -279.011 89.4833 -72.3871 41.7255 -73.9347 226.206 2270.51 5736.63 -20 0 1.18851 -2.50835 1.15634 11.1965 22.6055 -9.98576 22.3101 1.21123 8.29644 2.24728 5.15491 -107.568 1.38393 -31.1256 0.643621 -17.2548 -10.5679 -6.64442 -5.37679 7.1786 0.165642 413.012 38.93 138.037 30.4346 90.2965 -1603.77 -17.4479 -530.108 -9.12816 -314.109 312.593 11.338 111.928 3.6035 20.6442 3.95616 42.2194 -3460.3 29.2435 -1052.77 10.0485 12.3332 10.3623 -283.644 -762.877 150.435 -219.447 48.2436 -137.629 50.2591 -50.4715 11431.5 750.373 3819.36 239.637 587.077 240.29 1275.92 3877.11 1931 -21 0 -1.39413 2.08146 -6.07815 -15.4958 -9.34706 14.357 -24.583 -3.69033 -7.95127 -3.95011 -3.84742 88.943 -1.67408 28.8209 -6.50953 19.6181 224.196 -49.1316 79.3007 -34.5966 51.3779 -567.36 -23.2803 -187.333 -14.6081 -119.247 662.339 28.9855 211.587 9.04458 129.83 -325.275 -32.6645 -106.381 -11.5439 -34.6488 -11.2364 -33.7948 2851.08 -35.6118 932.883 -12.0108 -138.465 -12.1993 299.213 -6177.36 942.294 -2153.94 323.299 661.606 313.452 -781.324 -15591.6 -496.5 -5172.93 -172.367 -328.186 -161.557 -1706.7 -3827.7 -4775.52 -22 0 0.764179 -1.0724 2.37691 7.68725 1.43364 -5.6174 13.7376 1.57799 5.93308 0.387275 3.8656 -46.2382 0.0304574 -14.0425 -0.0760348 -7.27991 -94.9782 13.7514 -18.4944 4.40825 -10.5067 286.287 24.6956 94.9673 31.521 59.2511 -106.945 30.3116 -27.3819 14.3093 -15.892 185.159 14.129 73.6979 5.25628 3.86078 5.01849 32.456 -1495.06 0.190577 -469.337 0.00211112 -2.19433 -0.115788 -136.69 2860.27 -274.498 697.391 -77.0213 -79.8251 -82.6759 59.5912 8037.02 476.086 2678.03 184.342 607.906 171.818 889.82 2217.67 2504.32 -23 0 0.72891 1.48161 7.88401 7.4067 -3.80681 -10.1697 14.2379 1.97781 5.40153 0.517409 3.74069 63.369 1.93355 26.2279 3.15109 19.2268 -274.263 12.6702 -85.4614 0.489418 -50.0357 284.555 -97.8515 102.622 -55.148 58.2574 256.991 39.5333 99.7697 30.728 74.1665 205.958 18.1133 74.6569 5.888 5.38239 5.9065 28.8636 2032.85 41.7721 786.813 14.8289 67.89 14.496 335.288 7004.81 -183.888 2227.2 -75.6644 34.5836 -75.4118 672.811 8196.89 -1825.71 2887.93 -676.318 -1011.15 -631.975 1072.55 2621.66 11170.4 -24 0 0.898291 -2.937 1.20522 18.5486 21.6475 -14.9048 14.6454 -0.0568107 5.548 1.39003 3.52548 -125.9 -0.750872 -43.1316 2.08745 -27.0967 -62.528 23.7913 -17.5389 20.8048 -8.52511 693.992 60.6708 230.068 30.1556 145.588 -1533.44 -9.96574 -501.115 -4.92399 -303.603 178.345 -0.677405 65.0999 -0.600092 11.9968 -0.133126 25.5382 -4048.23 -16.8345 -1374.7 -5.43608 43.569 -5.46187 -475.272 2281.9 -499.176 692.938 -165.918 -434.538 -156.203 184.012 19485.3 1251.73 6479.93 438.762 654.858 427.77 2145.14 1921.22 -2373.07 -25 0 0.970125 -1.22421 2.90229 8.98026 11.5265 -8.38794 17.2684 1.43509 6.65823 0.993207 4.83125 -51.8921 3.2853 -14.8304 3.36107 -7.33987 -89.8458 7.10647 -28.7317 6.9161 -12.8899 335.704 3.79992 112.733 17.5049 73.4104 -811.327 -15.36 -279.924 -8.19889 -171.305 230.424 12.3351 84.7452 4.2662 8.46925 4.11229 33.6872 -1650.04 69.7654 -497.898 23.5956 71.072 23.1538 -130.813 1920.93 -142.975 627.824 -48.2248 -139.536 -48.4149 200.589 9428.88 123.534 3162.29 36.7642 366.91 41.4941 1065.37 2732.04 4552.34 -26 0 1.33923 -6.72204 -11.0406 6.63456 19.6351 8.87328 21.915 1.04511 8.28231 3.40615 6.29086 -280.911 2.17935 -94.4898 2.06491 -57.2502 435.157 -16.6988 145.849 -8.86302 85.8564 258.977 53.4062 104.567 29.9242 78.2881 -1335.2 25.603 -430.371 18.629 -256.856 267.943 9.15156 98.0696 4.57267 29.7621 4.59517 38.8593 -8804.59 41.5481 -2956.19 10.9349 39.4448 12.0322 -999.806 -12896.3 324.265 -4322.48 102.608 155.354 101.416 -1453.11 7578.83 1075.9 2895.35 423.374 611.722 388.168 1215.57 2899.31 -11825.7 -27 0 -2.31383 6.62101 2.18999 -20.0021 -26.4017 8.63101 -39.8755 -2.73551 -15.0573 -4.34809 -10.9882 277.61 -4.21446 91.1313 -7.6922 53.0552 -88.2954 -10.9008 -30.1854 -9.31138 -15.847 -768.048 -20.8092 -260.718 -21.6537 -168.078 1821.96 -12.8241 590.372 -31.9021 352.219 -515.452 -24.5057 -187.591 -9.02227 -38.7675 -9.55825 -73.3301 8730.99 -85.0303 2883.63 -26.7997 -160.057 -27.1397 943.615 2670.52 219.501 905.068 94.4967 195.007 82.1024 312.427 -22139.8 -542.992 -7512.26 -188.545 -529.329 -197.078 -2593.62 -5923.26 3545.88 -28 0 -2.26185 5.54192 3.75498 -7.58551 -7.09441 -5.62459 -39.6915 -4.60884 -15.8461 -4.1181 -11.0898 230.729 -7.02875 71.8706 -7.20852 41.3305 -181.462 -0.592952 -59.9345 8.06334 -31.7522 -301.193 -16.4237 -110.982 -20.8084 -70.4055 477.874 -44.0572 125.33 -31.5415 64.6046 -522.193 -40.7375 -197.354 -15.7017 -36.7498 -15.5684 -81.8338 7204.02 -144.359 2297.23 -45.2235 -149.444 -45.7651 696.547 6411.8 1.13019 2117.41 -7.44682 -180.14 7.21151 696.491 -8943.12 -401.13 -3204.05 -219.747 -470.34 -193.806 -1241.45 -6104.72 37.4 -29 0 -0.171678 1.02352 0.520358 -9.17628 -21.7732 12.713 -3.6333 2.48233 -2.45729 0.552272 -2.15331 43.1898 -1.27955 11.3692 3.03935 4.85555 -39.7982 31.9697 -18.7663 12.1558 -14.26 -339.688 -22.6666 -110.002 -10.9076 -71.2476 1517.74 -26.5447 495.232 -9.9914 293.205 -55.9156 21.548 -29.7148 8.16992 4.4317 7.49011 -17.2044 1366.97 -27.1891 391.316 -9.78575 65.5701 -9.63858 87.6465 1772.99 -634.698 703.955 -200.876 -225.88 -203.899 310.279 -9439.08 -490.413 -3080.94 -187.087 -248.97 -154.437 -980.045 -748.191 1623.74 -30 0 1.56701 -3.91171 0.146035 14.2096 23.3338 -8.06204 28.4426 2.11564 9.24294 4.2383 5.57443 -167.772 1.75602 -55.4289 3.35827 -34.3558 6.02831 17.8811 0.157516 24.0576 2.61552 536.449 42.9256 189.41 29.5565 124.538 -1621.83 25.773 -521.383 19.9412 -307.527 386.818 19.1795 127.128 6.39531 38.0875 6.64191 41.0822 -5397.13 36.5937 -1789.66 12.7242 68.893 12.8181 -590.541 -491.403 -335.31 -129.092 -120.316 -458.397 -110.136 -20.6412 15178.8 924.328 5279.76 320.683 648.436 311.957 1905.97 4672.1 -142.59 -31 0 -0.580341 0.48589 -1.85813 -2.84407 -5.01386 3.24597 -10.7453 -1.18844 -4.86794 -0.152352 -3.22483 21.8291 -2.92703 4.51781 -1.75989 1.38135 36.2405 -4.11563 10.7882 1.62477 5.07624 -102.081 -7.01153 -41.2406 -19.4191 -28.3614 377.592 11.3091 126.374 7.74077 72.7914 -148.922 -10.506 -60.8242 -3.86978 -1.20233 -3.73222 -28.1079 733.6 -61.6895 185.745 -20.5091 -36.9759 -20.9665 21.7956 17.6694 55.3423 25.3966 18.0986 -43.2815 13.7406 20.4444 -2737.33 -99.5115 -1047.98 -55.3238 -352.931 -61.6403 -447.674 -1831.43 -4048.68 -32 0 2.77773 -6.91402 -3.07795 14.7101 28.6219 -1.53738 50.1644 3.44035 19.1057 5.08931 13.5469 -291.345 7.25568 -92.1401 5.30338 -52.3611 153.404 9.19415 48.8266 14.3355 28.7933 553.101 52.3495 194.314 48.2989 128.279 -1937.56 25.2724 -642.416 22.2785 -383.208 678.794 31.5802 247.936 10.6663 46.6934 11.7402 97.0476 -9208.51 150.754 -2966.37 49.1889 109.015 49.7319 -920.224 -5535.72 -200.139 -1805.54 -76.3708 -302.302 -67.9587 -576.576 15618.7 1140.34 5417.41 413.112 1030.23 411.439 1943.98 8157.13 -364.281 -33 0 -1.39811 5.94513 8.68763 -9.23292 -25.4721 -2.80624 -24.7888 -0.41863 -9.52962 -3.21993 -7.02631 250.337 -1.45098 82.2797 0.308138 47.9485 -337.917 20.9755 -114.467 5.62695 -64.8827 -350.024 -36.0736 -130.343 -25.0379 -89.9252 1729.12 -35.6233 552.477 -42.2387 322.552 -329.63 -4.42313 -121.542 -1.91631 -29.7957 -2.66092 -48.5309 7906.32 -28.2943 2613.6 -8.51356 9.97394 -8.98282 856.85 9859.31 -391.298 3325.19 -125.968 -83.0025 -128.288 1135.58 -9968.25 -798.393 -3595.86 -302.126 -551.726 -291.847 -1391.21 -3896.15 9080.68 -34 0 2.08373 -5.31569 -3.14157 9.36999 6.65707 3.87441 36.904 4.5791 14.3704 3.83715 10.0602 -222.148 4.39504 -70.4482 4.69621 -40.1235 132.375 13.9786 48.6921 2.95899 25.3866 357.683 -4.41247 126.713 9.88817 80.4312 -444.915 61.9584 -124.256 40.6385 -68.4779 490.361 41.7877 182.124 15.9587 35.373 15.8618 73.3037 -6962.08 90.194 -2246.6 28.6017 97.51 28.8722 -699.23 -4168.13 -263.828 -1483.91 -83.49 -60.533 -92.5532 -557.203 10266 20.8896 3582.24 49.968 271.636 52.1531 1311.8 5793.57 -1264.72 -35 0 -2.6984 7.24283 2.27291 -19.8476 -23.6576 4.80696 -46.377 -5.05396 -16.6451 -5.93598 -11.0985 303.114 -5.4782 100.527 -9.76625 60.8064 -94.8604 -27.7265 -31.3827 -21.0517 -17.1791 -762.968 -37.2779 -258.45 -29.0252 -166.79 1602.91 -3.27977 523.892 -25.9637 314.716 -597.815 -44.6113 -210.04 -16.5864 -52.4387 -16.6383 -77.4623 9515.03 -111.58 3163.7 -34.2573 -203.853 -35.0187 1049.93 2973.96 564.364 981.035 204.942 415.149 193.616 322.344 -22023.5 -872.668 -7452.03 -306.761 -675.99 -302.287 -2559.64 -6849.81 2498.98 -36 0 2.12574 -6.42117 -4.65951 12.8321 26.8807 -3.62204 37.4163 3.01937 14.8605 3.77276 10.6688 -268.996 5.994 -85.8578 5.49788 -49.9498 215.354 -9.54095 74.0467 -4.47039 45.7345 489.522 45.491 166.877 42.1862 109.877 -1834.34 4.74807 -600.93 6.52763 -359.439 493.825 26.8309 185.902 10.4966 33.4599 10.4411 76.379 -8452.69 123.181 -2739.19 39.083 112.996 39.336 -861.37 -7366.4 178.119 -2500.59 60.0074 84.0437 58.3396 -864.186 14037.3 951.744 4770.27 356.293 864.794 342.347 1650.36 5792.23 -3705.29 -37 0 1.35159 -6.065 -10.325 -1.62631 7.81991 17.2677 23.0934 2.70301 8.71389 3.31228 7.00422 -253.621 2.57719 -83.9823 3.70018 -49.6367 419.871 -9.14188 131.111 -9.02343 73.6889 -67.3366 7.14854 -8.3748 6.53821 3.61416 -529.699 21.4804 -156.553 25.2446 -87.3299 295.79 24.1267 107.789 9.82985 29.536 9.91331 42.4211 -7955.06 50.2532 -2642.44 14.1843 74.3091 15.1403 -875.564 -12884.9 182.485 -4113.12 58.2087 170.681 46.5647 -1249.32 -2081.54 146.693 -430.492 114.295 124.52 99.05 46.6528 3365.82 -9589.49 -38 0 0.327753 -1.9509 0.0584017 12.7669 14.2743 -9.90736 4.45012 -0.163248 0.829444 1.26778 0.344361 -83.5574 -1.54085 -32.0338 1.75543 -21.5184 -31.2758 30.7146 -11.4552 24.5075 -6.73558 467.158 30.3497 153.486 4.00851 98.3336 -989.05 -20.0361 -329.292 3.40456 -203.057 41.8192 -1.44322 8.18834 -0.544424 10.8373 -0.411669 -1.09028 -2684.17 -33.1528 -984.339 -10.9511 36.2234 -10.8212 -387.974 1817.08 -628.316 621.497 -216.003 -505.639 -206.754 221.077 12827.3 638.59 4237.73 255.983 134.009 215.176 1384.06 297.44 -4075.85 -39 0 -0.537498 1.89525 -0.732685 -14.4423 -27.9622 17.8285 -9.20675 0.735686 -3.95641 -0.389223 -3.0773 80.7605 -2.18873 25.6908 -0.842765 14.1841 13.3489 13.3003 -3.13299 2.76711 -7.85798 -527.355 -35.4252 -178.099 -12.0713 -118.193 1952.22 22.2587 640.312 12.9805 382.505 -118.426 6.56542 -47.0628 2.04733 -3.09345 2.17143 -20.7041 2581.43 -45.7924 834.344 -14.8361 -16.4577 -15.0094 260.656 101.816 -255.901 188.542 -85.1912 -49.959 -86.2953 165.548 -14450.3 -739.838 -4860.73 -295.215 -298.852 -252.642 -1645.67 -1355.81 1177.27 -40 0 0.472547 -0.643103 1.89148 12.3921 9.61251 -11.5542 7.75187 -0.182751 3.70196 -0.107242 2.31215 -27.0847 0.612186 -8.30277 -0.336351 -4.54092 -78.2104 5.28192 -13.6283 2.69542 -7.17848 467.86 13.2084 158.677 11.5028 97.5954 -676.428 23.1482 -209.45 8.7223 -122.017 95.1502 -1.79503 41.3525 -0.648781 -1.00362 -0.590204 20.2576 -855.56 12.6606 -270.024 4.23645 -7.50445 4.18883 -79.832 2420.13 -125.725 553.995 -31.9787 -61.8264 -35.2332 22.1371 13258.4 337.418 4476.03 124.525 283.133 115.958 1529.45 1035.35 1768.81 -41 0 -2.40959 6.28703 2.64996 -9.77168 -16.2258 -3.39336 -43.731 -4.22763 -16.6517 -4.7045 -11.0272 266.628 -2.58272 84.7782 -2.8542 49.672 -127.126 -27.4274 -35.8388 -19.0385 -20.7052 -375.273 -74.0239 -124.776 -68.1886 -86.1742 1113.43 1.84614 366.413 -2.15781 216.974 -594.603 -38.4445 -217.088 -13.3495 -43.0422 -14.1305 -85.0108 8481.42 -53.7336 2741.3 -19.0828 -58.4176 -18.9143 856.958 4454.24 546.337 1360.2 175.266 393.624 171.522 373.695 -10841.2 -1465.82 -3625.51 -552.793 -1332.12 -533.04 -1215.66 -7179.44 1354.09 -42 0 1.23696 -4.89658 -5.3795 11.0413 20.0586 -1.01802 21.207 1.47105 7.61205 3.08435 4.86125 -207.038 -1.11358 -69.3014 -0.145401 -41.515 189.783 -2.18261 63.1888 7.59692 31.4375 418.958 70.8797 143.73 47.0552 96.4346 -1366.35 9.19544 -439.542 23.7668 -259.289 272.686 13.2142 95.7928 5.28121 27.9317 5.40405 35.202 -6566.02 -24.9434 -2196.39 -8.76199 -4.65794 -8.44744 -737.354 -4980.48 13.3887 -1668.91 19.6206 -172.548 18.9038 -564.824 11953.7 1449.73 4085.97 517.257 964.114 516.343 1424.77 3116.57 -6876.39 -43 0 -0.347463 -1.74948 -10.2265 -17.9637 -13.7608 26.0206 -6.71702 0.00353559 -2.01042 0.00642563 -0.962177 -72.8645 -0.552821 -25.705 -2.78329 -16.3519 365.439 -20.5195 118.465 -20.6171 64.68 -669.464 43.1347 -212.495 12.8716 -123.903 971.869 5.95807 336.502 4.60171 206.768 -96.5751 0.0550831 -29.841 0.581951 0.320846 0.965128 -8.20024 -2274.86 -12.1818 -789.461 -4.41215 -59.8836 -4.79579 -284.862 -9695.3 351.664 -3177.19 127.791 369.05 130.221 -1025.93 -18709.5 758.391 -6039.05 327.261 190.405 309.632 -1869.66 -1225.81 -9681.96 -44 0 1.81607 -4.60233 -2.20061 8.98917 19.6259 -3.05995 33.2588 1.61194 13.7713 2.4339 10.0444 -194.331 3.69497 -59.1161 1.8142 -31.8685 106.948 -21.7538 38.751 -13.6532 24.6549 363.774 29.8915 138.805 38.891 97.5572 -1324.95 9.6874 -422.1 14.4709 -242.63 456.024 14.8891 176.173 5.24378 22.6 5.72405 75.1022 -6154.35 77.911 -1932.22 26.3085 37.1709 25.92 -565.21 -3773.22 427.271 -1317.26 143.007 263.329 139.333 -478.328 11001.2 635.116 4027.23 252.594 798.528 238.706 1594.07 5549.25 -562.095 -45 0 -2.28383 5.71347 1.39389 -16.9199 -25.301 5.71186 -40.3047 -2.66191 -14.3527 -4.93071 -9.70116 241.361 -4.85049 79.3619 -6.39618 47.5119 -54.52 -12.3778 -16.8126 -17.4809 -11.2581 -657.178 -52.7957 -233.359 -45.2823 -153.699 1703.67 -35.398 559.255 -24.636 333.821 -533.737 -24.0955 -186.278 -8.13845 -44.1344 -8.60176 -67.9859 7647.63 -101.86 2527.3 -33.7212 -133.939 -33.6319 828.011 1603.79 251.51 515.3 101.404 352.198 82.2715 161.95 -19221.2 -1116.39 -6715.87 -395.635 -956.34 -388.434 -2440.55 -6285.82 536.379 -46 0 -2.08239 4.71136 1.1566 -14.193 -15.7643 3.71861 -36.9667 -3.46806 -14.2982 -3.28243 -9.98848 198.709 -3.49483 62.7812 -3.33413 35.3873 -46.8656 -9.07879 -25.1851 -6.19032 -16.989 -544.465 -26.061 -195.345 -27.4887 -127.374 1062.75 -49.8142 329.114 -26.7181 188.867 -492.348 -31.1283 -181.907 -11.899 -29.9271 -11.3636 -72.8378 6285.46 -73.3022 2023.15 -24.1081 -69.4101 -24.1281 626.329 1419.39 195.685 661.611 50.9512 136.971 62.0284 344.904 -15751.8 -594.446 -5542.4 -245.772 -599.603 -236.364 -2051.84 -5830.86 -994.268 -47 0 0.522636 -0.067163 1.89477 -0.88386 -2.89163 2.38384 9.98143 1.62545 4.25047 -0.0796047 3.20772 -2.4561 1.92247 1.64014 0.353972 2.96617 -50.8576 14.1349 -15.9229 5.2009 -6.11197 -15.8043 -21.6047 -16.8806 6.76501 -14.1515 209.378 9.48013 51.885 4.36444 26.5115 141.75 14.6417 55.3639 4.90848 -0.152061 4.99267 23.8357 -65.5993 41.2769 30.4906 14.9549 7.61959 14.4725 44.9648 765.289 -283.839 234.628 -84.7862 -108.593 -86.0147 62.1286 71.906 -392.025 -189.948 -146.88 128.156 -124.61 -214.033 1776.78 4398.41 -48 0 0.897917 -2.54751 2.55785 19.2035 21.3915 -16.9319 14.7353 0.292086 4.75312 1.95445 3.13352 -108.974 -0.206422 -37.4117 2.34789 -22.5424 -117.802 29.178 -36.3138 27.19 -19.2897 695.297 32.0485 232.811 8.71269 145.338 -1506.12 -13.5142 -496.603 -2.16286 -301.831 180.904 2.60858 58.7905 0.482766 17.2001 0.907472 18.5889 -3496.85 -5.05099 -1189.52 -1.70555 49.0581 -1.56906 -412.065 3989.57 -583.746 1269.43 -212.013 -555.668 -195.127 380.752 18959.6 685.915 6356.17 235.724 251.28 222.109 2143.24 1968.47 -1171.56 -49 0 -0.220961 -0.948372 -3.58304 1.08001 4.45625 2.57092 -4.22096 -0.961047 -2.08315 -0.118499 -0.953615 -41.352 -3.20948 -16.7826 -2.69925 -10.4931 117.124 -0.247009 40.6346 5.73642 24.6245 45.1734 21.4611 13.8275 7.4414 6.57662 -314.81 16.4057 -111.851 15.6483 -71.1075 -59.9264 -8.03309 -25.8428 -2.76361 -0.730972 -2.68206 -12.5968 -1351.74 -68.4205 -514.525 -23.0659 -57.803 -22.6362 -214.599 -2728.9 9.07232 -947.878 2.68987 -118.088 2.7814 -339.058 1423.97 376.878 447.508 131.732 130.497 126.311 126.461 -750.755 -5556.53 diff --git a/examples/PACKAGES/pod/Ta/pod.ldd.dat b/examples/PACKAGES/pod/Ta/pod.ldd.dat deleted file mode 100644 index 27d079f0b3..0000000000 --- a/examples/PACKAGES/pod/Ta/pod.ldd.dat +++ /dev/null @@ -1,53 +0,0 @@ -# Time-averaged data for fix ldd -# TimeStep Number-of-rows -# Row c_ldd[1] c_ldd[2] c_ldd[3] c_ldd[4] c_ldd[5] c_ldd[6] c_ldd[7] c_ldd[8] c_ldd[9] c_ldd[10] c_ldd[11] c_ldd[12] c_ldd[13] c_ldd[14] c_ldd[15] c_ldd[16] c_ldd[17] c_ldd[18] c_ldd[19] c_ldd[20] c_ldd[21] c_ldd[22] c_ldd[23] c_ldd[24] c_ldd[25] c_ldd[26] c_ldd[27] c_ldd[28] c_ldd[29] c_ldd[30] c_ldd[31] c_ldd[32] c_ldd[33] c_ldd[34] c_ldd[35] c_ldd[36] c_ldd[37] c_ldd[38] c_ldd[39] c_ldd[40] c_ldd[41] c_ldd[42] c_ldd[43] c_ldd[44] c_ldd[45] c_ldd[46] c_ldd[47] c_ldd[48] c_ldd[49] c_ldd[50] c_ldd[51] c_ldd[52] c_ldd[53] c_ldd[54] c_ldd[55] c_ldd[56] c_ldd[57] c_ldd[58] c_ldd[59] c_ldd[60] c_ldd[61] c_ldd[62] c_ldd[63] c_ldd[64] c_ldd[65] c_ldd[66] c_ldd[67] c_ldd[68] c_ldd[69] c_ldd[70] c_ldd[71] c_ldd[72] c_ldd[73] c_ldd[74] c_ldd[75] c_ldd[76] c_ldd[77] c_ldd[78] c_ldd[79] c_ldd[80] c_ldd[81] c_ldd[82] c_ldd[83] c_ldd[84] c_ldd[85] c_ldd[86] c_ldd[87] c_ldd[88] c_ldd[89] c_ldd[90] c_ldd[91] c_ldd[92] c_ldd[93] c_ldd[94] c_ldd[95] c_ldd[96] c_ldd[97] c_ldd[98] c_ldd[99] c_ldd[100] c_ldd[101] c_ldd[102] c_ldd[103] c_ldd[104] c_ldd[105] c_ldd[106] c_ldd[107] c_ldd[108] c_ldd[109] c_ldd[110] c_ldd[111] c_ldd[112] c_ldd[113] c_ldd[114] c_ldd[115] c_ldd[116] c_ldd[117] c_ldd[118] c_ldd[119] c_ldd[120] c_ldd[121] c_ldd[122] c_ldd[123] c_ldd[124] c_ldd[125] c_ldd[126] c_ldd[127] c_ldd[128] c_ldd[129] c_ldd[130] c_ldd[131] c_ldd[132] c_ldd[133] c_ldd[134] c_ldd[135] c_ldd[136] c_ldd[137] c_ldd[138] c_ldd[139] c_ldd[140] c_ldd[141] c_ldd[142] c_ldd[143] c_ldd[144] c_ldd[145] c_ldd[146] c_ldd[147] c_ldd[148] c_ldd[149] c_ldd[150] c_ldd[151] c_ldd[152] c_ldd[153] c_ldd[154] c_ldd[155] c_ldd[156] c_ldd[157] c_ldd[158] c_ldd[159] c_ldd[160] c_ldd[161] c_ldd[162] c_ldd[163] c_ldd[164] c_ldd[165] c_ldd[166] c_ldd[167] c_ldd[168] c_ldd[169] c_ldd[170] c_ldd[171] c_ldd[172] c_ldd[173] c_ldd[174] c_ldd[175] c_ldd[176] c_ldd[177] c_ldd[178] c_ldd[179] c_ldd[180] c_ldd[181] c_ldd[182] c_ldd[183] c_ldd[184] c_ldd[185] c_ldd[186] c_ldd[187] c_ldd[188] c_ldd[189] c_ldd[190] c_ldd[191] c_ldd[192] c_ldd[193] c_ldd[194] c_ldd[195] c_ldd[196] c_ldd[197] c_ldd[198] c_ldd[199] c_ldd[200] c_ldd[201] c_ldd[202] c_ldd[203] c_ldd[204] c_ldd[205] c_ldd[206] c_ldd[207] c_ldd[208] c_ldd[209] c_ldd[210] c_ldd[211] c_ldd[212] c_ldd[213] c_ldd[214] c_ldd[215] c_ldd[216] c_ldd[217] c_ldd[218] c_ldd[219] c_ldd[220] c_ldd[221] c_ldd[222] c_ldd[223] c_ldd[224] c_ldd[225] c_ldd[226] c_ldd[227] c_ldd[228] c_ldd[229] c_ldd[230] c_ldd[231] c_ldd[232] c_ldd[233] c_ldd[234] c_ldd[235] c_ldd[236] c_ldd[237] c_ldd[238] c_ldd[239] c_ldd[240] c_ldd[241] c_ldd[242] c_ldd[243] c_ldd[244] c_ldd[245] c_ldd[246] c_ldd[247] c_ldd[248] c_ldd[249] c_ldd[250] c_ldd[251] c_ldd[252] c_ldd[253] c_ldd[254] c_ldd[255] c_ldd[256] c_ldd[257] c_ldd[258] c_ldd[259] c_ldd[260] c_ldd[261] c_ldd[262] c_ldd[263] c_ldd[264] c_ldd[265] c_ldd[266] c_ldd[267] c_ldd[268] c_ldd[269] c_ldd[270] c_ldd[271] c_ldd[272] c_ldd[273] c_ldd[274] c_ldd[275] c_ldd[276] c_ldd[277] c_ldd[278] c_ldd[279] c_ldd[280] c_ldd[281] c_ldd[282] c_ldd[283] c_ldd[284] c_ldd[285] c_ldd[286] c_ldd[287] c_ldd[288] c_ldd[289] c_ldd[290] c_ldd[291] c_ldd[292] c_ldd[293] c_ldd[294] c_ldd[295] c_ldd[296] c_ldd[297] c_ldd[298] c_ldd[299] c_ldd[300] c_ldd[301] c_ldd[302] c_ldd[303] c_ldd[304] c_ldd[305] c_ldd[306] c_ldd[307] c_ldd[308] c_ldd[309] c_ldd[310] c_ldd[311] c_ldd[312] c_ldd[313] c_ldd[314] c_ldd[315] c_ldd[316] c_ldd[317] c_ldd[318] c_ldd[319] c_ldd[320] c_ldd[321] c_ldd[322] c_ldd[323] c_ldd[324] c_ldd[325] c_ldd[326] c_ldd[327] c_ldd[328] c_ldd[329] c_ldd[330] c_ldd[331] c_ldd[332] c_ldd[333] c_ldd[334] c_ldd[335] c_ldd[336] c_ldd[337] c_ldd[338] c_ldd[339] c_ldd[340] c_ldd[341] c_ldd[342] c_ldd[343] c_ldd[344] c_ldd[345] c_ldd[346] c_ldd[347] c_ldd[348] c_ldd[349] c_ldd[350] c_ldd[351] c_ldd[352] c_ldd[353] c_ldd[354] c_ldd[355] c_ldd[356] c_ldd[357] c_ldd[358] c_ldd[359] c_ldd[360] c_ldd[361] c_ldd[362] c_ldd[363] c_ldd[364] c_ldd[365] c_ldd[366] c_ldd[367] c_ldd[368] c_ldd[369] c_ldd[370] c_ldd[371] c_ldd[372] c_ldd[373] c_ldd[374] c_ldd[375] c_ldd[376] c_ldd[377] c_ldd[378] c_ldd[379] c_ldd[380] c_ldd[381] c_ldd[382] c_ldd[383] c_ldd[384] c_ldd[385] c_ldd[386] c_ldd[387] c_ldd[388] c_ldd[389] c_ldd[390] c_ldd[391] c_ldd[392] c_ldd[393] c_ldd[394] c_ldd[395] c_ldd[396] c_ldd[397] c_ldd[398] c_ldd[399] c_ldd[400] c_ldd[401] c_ldd[402] c_ldd[403] c_ldd[404] c_ldd[405] c_ldd[406] c_ldd[407] c_ldd[408] c_ldd[409] c_ldd[410] c_ldd[411] c_ldd[412] c_ldd[413] c_ldd[414] c_ldd[415] c_ldd[416] c_ldd[417] c_ldd[418] c_ldd[419] c_ldd[420] c_ldd[421] c_ldd[422] c_ldd[423] c_ldd[424] c_ldd[425] c_ldd[426] c_ldd[427] c_ldd[428] c_ldd[429] c_ldd[430] c_ldd[431] c_ldd[432] c_ldd[433] c_ldd[434] c_ldd[435] c_ldd[436] c_ldd[437] c_ldd[438] c_ldd[439] c_ldd[440] c_ldd[441] c_ldd[442] c_ldd[443] c_ldd[444] c_ldd[445] c_ldd[446] c_ldd[447] c_ldd[448] c_ldd[449] c_ldd[450] c_ldd[451] c_ldd[452] c_ldd[453] c_ldd[454] c_ldd[455] c_ldd[456] c_ldd[457] c_ldd[458] c_ldd[459] c_ldd[460] c_ldd[461] c_ldd[462] c_ldd[463] c_ldd[464] c_ldd[465] c_ldd[466] c_ldd[467] c_ldd[468] c_ldd[469] c_ldd[470] c_ldd[471] c_ldd[472] c_ldd[473] c_ldd[474] c_ldd[475] c_ldd[476] c_ldd[477] c_ldd[478] c_ldd[479] c_ldd[480] c_ldd[481] c_ldd[482] c_ldd[483] c_ldd[484] c_ldd[485] c_ldd[486] c_ldd[487] c_ldd[488] c_ldd[489] c_ldd[490] c_ldd[491] c_ldd[492] c_ldd[493] c_ldd[494] c_ldd[495] c_ldd[496] c_ldd[497] c_ldd[498] c_ldd[499] c_ldd[500] c_ldd[501] c_ldd[502] c_ldd[503] c_ldd[504] c_ldd[505] c_ldd[506] c_ldd[507] c_ldd[508] c_ldd[509] c_ldd[510] c_ldd[511] c_ldd[512] c_ldd[513] c_ldd[514] c_ldd[515] c_ldd[516] c_ldd[517] c_ldd[518] c_ldd[519] c_ldd[520] c_ldd[521] c_ldd[522] c_ldd[523] c_ldd[524] c_ldd[525] c_ldd[526] c_ldd[527] c_ldd[528] c_ldd[529] c_ldd[530] c_ldd[531] c_ldd[532] c_ldd[533] c_ldd[534] c_ldd[535] c_ldd[536] c_ldd[537] c_ldd[538] c_ldd[539] c_ldd[540] c_ldd[541] c_ldd[542] c_ldd[543] c_ldd[544] c_ldd[545] c_ldd[546] c_ldd[547] c_ldd[548] c_ldd[549] c_ldd[550] c_ldd[551] c_ldd[552] c_ldd[553] c_ldd[554] c_ldd[555] c_ldd[556] c_ldd[557] c_ldd[558] c_ldd[559] c_ldd[560] c_ldd[561] c_ldd[562] c_ldd[563] c_ldd[564] c_ldd[565] c_ldd[566] c_ldd[567] c_ldd[568] c_ldd[569] c_ldd[570] c_ldd[571] c_ldd[572] c_ldd[573] c_ldd[574] c_ldd[575] c_ldd[576] c_ldd[577] c_ldd[578] c_ldd[579] c_ldd[580] c_ldd[581] c_ldd[582] c_ldd[583] c_ldd[584] c_ldd[585] c_ldd[586] c_ldd[587] c_ldd[588] c_ldd[589] c_ldd[590] c_ldd[591] c_ldd[592] c_ldd[593] c_ldd[594] c_ldd[595] c_ldd[596] c_ldd[597] c_ldd[598] c_ldd[599] c_ldd[600] c_ldd[601] c_ldd[602] c_ldd[603] c_ldd[604] c_ldd[605] c_ldd[606] c_ldd[607] c_ldd[608] c_ldd[609] c_ldd[610] c_ldd[611] c_ldd[612] c_ldd[613] c_ldd[614] c_ldd[615] c_ldd[616] c_ldd[617] c_ldd[618] c_ldd[619] c_ldd[620] c_ldd[621] c_ldd[622] c_ldd[623] c_ldd[624] c_ldd[625] c_ldd[626] c_ldd[627] c_ldd[628] c_ldd[629] c_ldd[630] c_ldd[631] c_ldd[632] c_ldd[633] c_ldd[634] c_ldd[635] c_ldd[636] c_ldd[637] c_ldd[638] c_ldd[639] c_ldd[640] c_ldd[641] c_ldd[642] c_ldd[643] c_ldd[644] c_ldd[645] c_ldd[646] c_ldd[647] c_ldd[648] c_ldd[649] c_ldd[650] c_ldd[651] c_ldd[652] c_ldd[653] c_ldd[654] c_ldd[655] c_ldd[656] c_ldd[657] c_ldd[658] c_ldd[659] c_ldd[660] c_ldd[661] c_ldd[662] c_ldd[663] c_ldd[664] c_ldd[665] c_ldd[666] c_ldd[667] c_ldd[668] c_ldd[669] c_ldd[670] c_ldd[671] c_ldd[672] c_ldd[673] c_ldd[674] c_ldd[675] c_ldd[676] c_ldd[677] c_ldd[678] c_ldd[679] c_ldd[680] c_ldd[681] c_ldd[682] c_ldd[683] c_ldd[684] c_ldd[685] c_ldd[686] c_ldd[687] c_ldd[688] c_ldd[689] c_ldd[690] c_ldd[691] c_ldd[692] c_ldd[693] c_ldd[694] c_ldd[695] c_ldd[696] c_ldd[697] c_ldd[698] c_ldd[699] c_ldd[700] c_ldd[701] c_ldd[702] c_ldd[703] c_ldd[704] c_ldd[705] c_ldd[706] c_ldd[707] c_ldd[708] c_ldd[709] c_ldd[710] c_ldd[711] c_ldd[712] c_ldd[713] c_ldd[714] c_ldd[715] c_ldd[716] c_ldd[717] c_ldd[718] c_ldd[719] c_ldd[720] c_ldd[721] c_ldd[722] c_ldd[723] c_ldd[724] c_ldd[725] c_ldd[726] c_ldd[727] c_ldd[728] c_ldd[729] c_ldd[730] c_ldd[731] c_ldd[732] c_ldd[733] c_ldd[734] c_ldd[735] c_ldd[736] c_ldd[737] c_ldd[738] c_ldd[739] c_ldd[740] c_ldd[741] c_ldd[742] c_ldd[743] c_ldd[744] c_ldd[745] c_ldd[746] c_ldd[747] c_ldd[748] c_ldd[749] c_ldd[750] c_ldd[751] c_ldd[752] c_ldd[753] c_ldd[754] c_ldd[755] c_ldd[756] c_ldd[757] c_ldd[758] c_ldd[759] c_ldd[760] c_ldd[761] c_ldd[762] c_ldd[763] c_ldd[764] c_ldd[765] c_ldd[766] c_ldd[767] c_ldd[768] c_ldd[769] c_ldd[770] c_ldd[771] c_ldd[772] c_ldd[773] c_ldd[774] c_ldd[775] c_ldd[776] c_ldd[777] c_ldd[778] c_ldd[779] c_ldd[780] c_ldd[781] c_ldd[782] c_ldd[783] c_ldd[784] c_ldd[785] c_ldd[786] c_ldd[787] c_ldd[788] c_ldd[789] c_ldd[790] c_ldd[791] c_ldd[792] c_ldd[793] c_ldd[794] c_ldd[795] c_ldd[796] c_ldd[797] c_ldd[798] c_ldd[799] c_ldd[800] c_ldd[801] c_ldd[802] c_ldd[803] c_ldd[804] c_ldd[805] c_ldd[806] c_ldd[807] c_ldd[808] c_ldd[809] c_ldd[810] c_ldd[811] c_ldd[812] c_ldd[813] c_ldd[814] c_ldd[815] c_ldd[816] c_ldd[817] c_ldd[818] c_ldd[819] c_ldd[820] c_ldd[821] c_ldd[822] c_ldd[823] c_ldd[824] c_ldd[825] c_ldd[826] c_ldd[827] c_ldd[828] c_ldd[829] c_ldd[830] c_ldd[831] c_ldd[832] c_ldd[833] c_ldd[834] c_ldd[835] c_ldd[836] c_ldd[837] c_ldd[838] c_ldd[839] c_ldd[840] c_ldd[841] c_ldd[842] c_ldd[843] c_ldd[844] c_ldd[845] c_ldd[846] c_ldd[847] c_ldd[848] c_ldd[849] c_ldd[850] c_ldd[851] c_ldd[852] c_ldd[853] c_ldd[854] c_ldd[855] c_ldd[856] c_ldd[857] c_ldd[858] c_ldd[859] c_ldd[860] c_ldd[861] c_ldd[862] c_ldd[863] c_ldd[864] c_ldd[865] c_ldd[866] c_ldd[867] c_ldd[868] c_ldd[869] c_ldd[870] c_ldd[871] c_ldd[872] c_ldd[873] c_ldd[874] c_ldd[875] c_ldd[876] c_ldd[877] c_ldd[878] c_ldd[879] c_ldd[880] c_ldd[881] c_ldd[882] c_ldd[883] c_ldd[884] c_ldd[885] c_ldd[886] c_ldd[887] c_ldd[888] c_ldd[889] c_ldd[890] c_ldd[891] c_ldd[892] c_ldd[893] c_ldd[894] c_ldd[895] c_ldd[896] c_ldd[897] c_ldd[898] c_ldd[899] c_ldd[900] c_ldd[901] c_ldd[902] c_ldd[903] c_ldd[904] c_ldd[905] c_ldd[906] c_ldd[907] c_ldd[908] c_ldd[909] c_ldd[910] c_ldd[911] c_ldd[912] c_ldd[913] c_ldd[914] c_ldd[915] c_ldd[916] c_ldd[917] c_ldd[918] c_ldd[919] c_ldd[920] c_ldd[921] c_ldd[922] c_ldd[923] c_ldd[924] c_ldd[925] c_ldd[926] c_ldd[927] c_ldd[928] c_ldd[929] c_ldd[930] c_ldd[931] c_ldd[932] c_ldd[933] c_ldd[934] c_ldd[935] c_ldd[936] c_ldd[937] c_ldd[938] c_ldd[939] c_ldd[940] c_ldd[941] c_ldd[942] c_ldd[943] c_ldd[944] c_ldd[945] c_ldd[946] c_ldd[947] c_ldd[948] c_ldd[949] c_ldd[950] c_ldd[951] c_ldd[952] c_ldd[953] c_ldd[954] c_ldd[955] c_ldd[956] c_ldd[957] c_ldd[958] c_ldd[959] c_ldd[960] c_ldd[961] c_ldd[962] c_ldd[963] c_ldd[964] c_ldd[965] c_ldd[966] c_ldd[967] c_ldd[968] c_ldd[969] c_ldd[970] c_ldd[971] c_ldd[972] c_ldd[973] c_ldd[974] c_ldd[975] c_ldd[976] -0 49 -1 8.86599 21.597 -18.7676 19.2641 -36.047 9.98833 78.6058 0.225652 26.2756 0.265074 15.9333 466.431 0.217335 155.681 0.382584 93.7511 352.224 3.25706 117.952 3.54203 71.8291 371.105 3.25919 125.189 4.22711 75.7691 1299.39 1.74934 435.251 2.34718 262.013 696.918 2.00063 232.959 0.674447 2.35015 0.675136 78.0954 10073.5 4.69378 3362.23 1.61977 8.26267 1.61057 1123.71 -6610.42 -61.1274 -2213.68 -21.3675 -66.4755 -20.5655 -744.709 7149 62.7853 2411.65 20.5396 81.4315 21.4563 823.333 6178.87 36664.2 8.91352 21.0122 -20.0392 19.0141 -33.6211 11.2016 79.4508 0.422949 26.7108 0.60572 16.2193 441.511 0.418347 147.492 0.50009 88.7894 401.571 4.02268 134.105 3.50587 82.0102 361.536 9.20638 122.002 6.82082 75.558 1130.38 3.7543 377.735 2.60159 227.282 708.186 3.76996 238.087 1.31154 5.3991 1.36466 80.6997 9277.1 8.79038 3099.12 2.94312 10.508 2.91447 1037.51 -8047.16 -80.6115 -2687.36 -27.0391 -70.2548 -26.5647 -899.108 6874.29 175.051 2319.75 62.547 129.692 61.9564 792.829 6312.43 35078.4 9.07817 21.5767 -17.7163 19.2161 -36.0833 9.50274 82.4132 0.378989 27.5003 0.296424 16.6666 465.554 0.148808 155.274 0.252925 93.388 313.868 5.45895 104.871 3.39856 64.9239 369.258 3.88638 123.48 4.33286 74.3833 1302.01 3.80092 434.858 2.47532 261.553 748.161 3.44052 249.653 1.11069 2.69099 1.14623 83.3946 10045.1 3.21079 3350.3 1.0439 5.45729 1.08425 1118.05 -5560.59 -96.7124 -1857.94 -33.3145 -60.21 -32.7292 -622.219 7095.69 74.681 2372.8 25.9121 83.2605 25.3364 796.021 6791.94 38367.8 8.34989 21.4804 -21.702 18.1332 -34.3754 11.7956 69.7207 0.0379915 23.2734 0.21755 14.0452 461.406 0.0584731 153.974 0.577297 92.6135 470.976 1.09499 157.518 1.51571 95.1392 328.812 2.42867 110.719 2.29965 67.8179 1181.67 0.986426 396.217 2.00442 239.881 582.16 0.317225 194.331 0.103269 1.81652 0.100326 64.9608 9911.18 1.25602 3307.43 0.411565 12.4006 0.429819 1104.96 -10221.1 -23.7634 -3418.45 -8.39113 -32.894 -7.85833 -1147 5962.42 44.0395 2007.7 15.9211 41.7 14.764 682.645 4860.97 32169.5 8.50678 21.5678 -20.8079 18.0509 -35.3966 11.6089 72.3653 0.0311681 24.161 0.148448 14.58 465.171 0.0417005 155.206 0.370962 93.2962 432.968 2.02002 145.177 2.39613 87.9422 325.836 4.90539 108.911 3.50042 65.6802 1252.92 4.18559 418.577 4.02373 252.37 615.596 0.26514 205.532 0.0892271 1.26282 0.0895989 68.7335 10032.7 0.899389 3347.46 0.310263 8.00083 0.31849 1117.96 -9009.16 -42.0323 -3020.82 -14.0737 -49.8585 -13.9072 -1018.46 5881.65 88.547 1965.94 30.8695 63.1859 29.9864 658.859 5236.74 33662.2 8.88963 21.5706 -18.6875 18.8352 -35.8183 10.0705 79.0255 0.269777 26.4669 0.263336 16.0472 465.292 0.189032 155.31 0.349965 93.5274 349.224 3.86444 117.13 2.96705 71.775 354.764 3.06524 118.517 4.30347 71.651 1282.95 0.606733 428.58 1.78953 258.129 702.508 2.39821 235.281 0.807793 2.34096 0.814815 79.1724 10036.6 4.07754 3350.14 1.38604 7.54895 1.36527 1119.76 -6526.15 -72.2169 -2188.87 -22.9031 -55.4468 -24.0344 -738.518 6682.04 57.7343 2232.3 19.16 81.0567 19.2354 747.416 6245.04 36770 8.78792 21.6715 -19.1096 17.8588 -36.6598 11.1111 77.2276 0.184298 25.8181 0.292361 15.6294 469.653 0.139435 156.779 0.584005 94.3001 365.177 2.2489 122.366 1.72086 75.1754 318.938 1.63951 106.554 1.97166 64.1938 1343.94 7.87845 448.306 5.68984 269.672 678.67 1.6196 226.887 0.548912 2.56925 0.545222 76.0671 10178.1 3.02177 3397.64 1.01493 12.6562 0.993059 1135.88 -6978.4 -42.9756 -2338.37 -14.621 -32.885 -14.2282 -787.576 5695.85 29.2798 1902.93 9.56777 35.2115 9.87979 637.202 5964.1 36270.2 8.57126 21.5176 -20.2996 18.8473 -36.4047 11.4339 73.4664 0.107844 24.6679 0.170497 14.9443 463.008 0.282877 154.665 0.360751 93.1367 412.073 1.77098 138.707 2.39774 84.2869 355.221 4.71338 118.799 3.92319 71.7868 1325.3 0.766534 442.995 2.42188 267.336 629.7 0.924361 211.435 0.306968 1.46137 0.320876 71.5145 9962.83 6.08684 3328.02 2.13055 7.7625 2.09158 1114.09 -8364.9 -35.9502 -2815.7 -12.8047 -48.6731 -12.1094 -956.571 6694.97 88.8345 2239.04 29.6548 73.9416 29.9329 751.337 5397.32 34015.5 8.68738 20.883 -21.313 19.6564 -34.0921 12.0501 75.4706 0.320461 25.3656 0.423179 15.5166 436.1 0.512785 145.749 0.462811 87.7359 454.245 3.44733 151.768 4.10355 91.7879 386.375 12.3434 131.928 9.26773 81.3727 1162.27 0.887012 390.276 1.67367 235.948 655.642 2.78397 220.36 0.992544 3.67632 1.03394 74.6685 9107.09 10.7085 3043.68 3.5307 9.6649 3.52145 1019.82 -9681.35 -73.4731 -3234.64 -24.3165 -87.4591 -23.6358 -1083.21 7594.74 242.628 2593.23 93.4017 182.17 89.1079 906.989 5695.81 32912.8 8.88726 21.4817 -18.8397 19.0387 -35.0694 9.95552 78.9835 0.100136 26.4637 0.403244 16.0296 461.463 0.0463147 154.123 0.724312 92.7154 354.935 0.945181 119.408 1.9192 73.8898 362.472 4.52031 121.384 3.68824 73.79 1229.86 1.86347 411.451 3.59339 248.114 701.947 0.889936 235.19 0.307487 3.58374 0.29082 79.1944 9913.01 0.994917 3310.82 0.337729 15.5595 0.3384 1107.9 -6686.88 -17.8069 -2249.61 -6.22946 -36.1572 -6.07581 -763.702 6901 86.0608 2310.99 29.0788 70.2192 28.8146 777.397 6238.39 36448 8.85551 20.9604 -20.5783 19.1728 -33.138 11.6017 78.42 0.397046 26.3551 0.591422 16.0971 439.339 0.256048 146.849 0.481701 88.379 423.465 2.66449 141.729 2.99435 86.5991 367.596 12.1698 124.705 9.39843 76.6795 1098.13 7.35266 367.813 5.3271 221.601 694.449 3.51604 233.388 1.22935 5.23734 1.2886 79.0654 9208.73 5.36687 3078.02 1.73028 10.0967 1.76061 1031.71 -8714.17 -54.8306 -2916.53 -17.7868 -61.6186 -18.2601 -980.175 7047.85 233.329 2390.95 86.0413 180.194 84.2878 825.369 6149.7 34453 8.60726 20.8375 -21.8853 19.1315 -33.469 12.4884 74.0849 0.357841 24.9489 0.457737 15.1619 434.2 0.40039 144.943 0.439226 87.0949 478.966 3.65397 160.722 3.23546 97.504 366.014 11.4707 123.452 7.8533 76.5065 1120.17 1.40609 374.496 1.77765 225.409 637.668 3.08003 214.742 1.1546 3.93986 1.15411 73.0698 9047.64 8.34312 3020.25 2.66986 9.15236 2.74761 1009.68 -10482.3 -79.9682 -3517.44 -25.805 -70.809 -25.2406 -1188.27 7002.38 219.451 2361.82 83.4582 150.245 79.6457 806.386 5488.57 32167.7 8.26363 21.471 -22.1293 18.0515 -35.139 12.3372 68.2876 0.0166374 22.7873 0.179346 13.7288 461.005 0.0601076 153.718 0.524162 92.3926 489.707 1.23022 163.417 1.8075 98.2847 325.858 4.62303 108.897 4.62651 65.9297 1234.75 1.79686 412.715 3.97162 248.863 564.303 0.137485 188.305 0.0458134 1.48205 0.0502254 62.9046 9898.25 1.29057 3300.49 0.429902 11.2543 0.431122 1100.88 -10836.9 -27.224 -3616.31 -9.02716 -39.9988 -8.86018 -1208.09 5882.25 83.4528 1965.76 28.226 83.5157 27.4335 658.548 4663.19 31480.9 9.02092 21.2084 -18.9831 19.1193 -34.1695 10.3612 81.3771 0.233268 27.353 0.37512 16.5948 449.796 0.35605 150.032 0.423853 90.1782 360.358 2.42295 121.741 2.58328 75.7884 365.548 6.36127 123.158 4.6381 75.7658 1167.55 0.157447 389.499 1.77777 233.997 734.097 2.1043 246.749 0.697062 3.38393 0.728513 83.6454 9539.46 7.55126 3181.93 2.57031 8.98924 2.56622 1062.04 -6840.72 -45.9951 -2311.03 -15.5405 -49.0388 -15.5501 -790.548 6989.02 121.623 2354.69 43.3786 88.6773 42.1955 802.132 6622.23 36603.1 8.77429 21.0281 -20.3511 20.5414 -32.6079 9.79667 76.9882 0.41331 25.7702 0.620366 15.6344 442.181 0.00242333 147.852 0.418274 88.9206 414.166 3.1622 138.413 3.25116 84.3004 421.951 6.9903 142.747 5.80199 88.3782 1063.27 1.05124 359.156 2.6746 217.434 675.516 3.6265 226.115 1.24317 5.44327 1.26974 76.0093 9298.22 0.050958 3109.04 0.0166354 8.7955 0.0197619 1042.74 -8428.72 -64.3541 -2816.84 -22.4697 -66.1646 -21.5318 -943.876 8667.47 143.591 2932.23 55.2809 119.181 52.1648 1006.83 5927.18 34042.7 8.44299 21.6032 -21.1539 17.1296 -36.122 12.7214 71.2841 0.0462392 23.8318 0.128673 14.4348 466.697 0.128065 155.827 0.290891 93.8969 447.488 1.3902 149.41 2.39914 90.4443 293.424 2.86048 98.5312 2.79516 59.7374 1304.8 0.762991 435.917 1.80361 263.055 601.851 0.390397 201.212 0.132761 1.08639 0.138592 67.4693 10082.1 2.76662 3366.36 0.92775 6.28416 0.954031 1125.92 -9466.13 -29.4082 -3160.6 -9.93853 -50.7512 -9.65067 -1057.04 5026.23 48.999 1687.8 17.1635 47.8801 15.9877 570.651 5081.42 33268.1 -2 -0.856132 0.593222 -2.86084 -7.10128 -5.05555 5.20314 -15.1809 -1.74794 -5.09676 -0.922509 -3.11508 25.6236 0.0564101 8.08493 0.369188 4.59873 107.382 -9.90739 34.9552 -3.02748 21.3336 -273.599 10.2632 -98.7453 3.6802 -64.7675 364.475 -3.72898 109.016 -0.937594 60.8223 -201.891 -15.6904 -67.6831 -5.57495 -8.4059 -5.32775 -22.8246 830.091 1.34722 266.963 0.384199 8.20031 0.463011 82.4416 -3022.97 176.62 -993.467 59.5287 46.6855 59.417 -322.765 -7905.97 174.567 -2791.24 44.1184 40.8778 44.6917 -1037.95 -2386.62 -5066.67 -0.415392 -0.0863898 -2.48114 -1.05812 -0.193004 2.3989 -7.40521 -0.226942 -2.6064 -0.292859 -1.63393 -3.63047 -0.294446 -2.06445 -0.225302 -1.81027 99.4404 -4.60228 33.6304 -3.23186 19.6776 -40.2384 7.69593 -13.8542 3.4016 -8.1649 12.978 -1.25502 3.60182 -0.632706 1.53621 -99.0097 -2.19854 -34.3276 -0.661159 -2.86202 -0.723256 -12.2477 -114.426 -6.22308 -56.1204 -2.30945 -4.77729 -2.30853 -30.6041 -2989.06 82.2452 -1006.66 30.6947 56.0654 28.2291 -342.557 -1147.65 136.59 -392.517 49.9429 57.4611 46.9742 -137.383 -1176.7 -3557.93 -0.650386 0.170817 -3.97733 -5.46557 1.09449 5.167 -11.8086 -1.10853 -3.89171 -0.432113 -2.31295 7.37135 -0.588144 2.28237 -0.230152 1.30972 140.927 -12.4958 46.1611 -6.3034 29.2526 -210.054 -5.27575 -71.5975 -0.806413 -43.6764 -78.986 0.406385 -25.9383 0.395995 -15.5089 -160.801 -10.3099 -53.2154 -3.34954 -4.11558 -3.3701 -17.4909 238.574 -12.6648 75.7695 -4.08338 -4.92272 -4.25336 22.7725 -3745.08 199.668 -1234.91 63.0991 98.1558 65.3903 -403.172 -6054.61 -122.621 -2050.71 -50.3346 -39.1776 -38.5961 -705.068 -1946.37 -4890.06 0.589611 -0.197384 2.97496 2.58925 0.709016 -3.03521 9.84637 0.254868 3.09377 0.475591 1.88385 -8.47978 0.0810535 -3.38074 0.142032 -2.32618 -129.125 3.41208 -44.8577 3.69038 -25.9606 93.9026 8.58736 35.1421 3.24433 22.76 -48.7454 0.0377734 -14.5273 0.698805 -10.9826 123.324 2.15052 39.5549 0.710374 4.0994 0.721787 12.1628 -273.223 1.72952 -103.012 0.597945 2.93694 0.535028 -42.3891 4203.41 -70.7913 1442.11 -24.2948 -75.5793 -24.1119 507.947 2554.13 162.005 923.919 60.8358 64.7845 55.741 356.591 1372.99 3951.96 0.0703289 0.0646839 0.537519 -1.17573 0.357282 -0.115403 1.19654 0.0414824 0.364365 0.0420674 0.105283 2.79018 -0.17309 0.775071 -0.263131 0.0728101 -22.3693 -0.794083 -7.73378 -1.95751 -4.39253 -42.4462 -2.85529 -14.1433 -1.67547 -8.12113 -25.2931 -4.61187 -8.57553 -3.57032 -5.64036 15.2681 0.355074 4.79879 0.126466 0.368298 0.11284 1.39748 90.2671 -3.73048 26.7559 -1.30277 -5.65117 -1.29729 6.63451 698.186 17.609 238.959 6.09664 42.0195 5.95554 83.6398 -1149.29 -57.3081 -383.351 -20.519 -34.3594 -20.1622 -127.861 173.177 758.51 -0.250285 -0.251407 -1.58621 1.00606 0.542972 0.745062 -4.44988 -0.103329 -1.6651 -0.00105809 -1.16653 -10.846 -0.256584 -4.19959 -0.151131 -3.16795 59.2849 0.670055 19.4689 1.34064 10.6477 37.8987 -0.425871 13.3439 -0.883175 7.57182 -38.8966 -1.56935 -12.9834 -1.30737 -8.76041 -59.3367 -0.98608 -21.4264 -0.356793 -0.0753151 -0.352105 -8.26101 -350.933 -5.58221 -129.634 -1.97282 -3.34798 -1.93852 -51.5729 -1661.83 -18.6515 -549.619 -8.65126 -29.7597 -7.03756 -179.632 1070.74 -4.93753 370.57 -2.35074 -12.3052 -1.85397 132.697 -703.308 -2927.6 -0.0728875 -0.126811 -0.123262 1.23998 -0.0986532 -1.15469 -1.28106 -0.073445 -0.469906 -0.150303 -0.277916 -5.49637 -0.14635 -2.0596 -0.630249 -1.22194 4.71099 0.724329 1.70869 0.624379 0.752059 44.2893 1.67115 14.5359 0.950459 8.85373 7.23322 -8.99893 3.1683 -7.36103 1.83044 -16.8868 -0.658862 -6.01131 -0.211953 -1.34216 -0.224544 -2.25763 -178.672 -3.18931 -64.516 -1.01645 -13.7325 -1.11464 -24.856 -135.038 -14.1189 -47.7356 -4.68177 -12.1438 -5.22322 -17.834 1186.43 31.8778 391.72 10.8571 19.4189 10.7256 127.973 -197.866 -1026.12 0.193582 0.278439 1.04852 -2.08572 -1.94969 1.08145 3.31847 -0.0516178 0.895812 -0.00711169 0.47202 11.9827 -0.177516 3.33029 -0.0409443 1.75565 -42.5688 -0.822275 -14.24 -1.49332 -8.3037 -78.6205 1.94966 -26.4074 1.02035 -15.9419 141.956 -3.68437 47.5855 -4.84965 27.2208 42.6652 -0.421552 12.4535 -0.143405 -0.027951 -0.160789 2.95691 386.758 -3.74095 114.724 -1.47428 -0.780578 -1.41989 28.6648 1296.19 18.5487 434.502 6.69047 32.8277 6.74411 147.278 -2222.68 26.9151 -745.489 11.5349 11.0482 8.35666 -251.412 487.593 2416.8 0.0844311 0.0531042 0.628908 -0.713998 0.50795 -0.473369 1.46697 0.110369 0.595694 0.191145 0.158293 2.21795 -0.700966 0.681787 -0.584136 -0.0799802 -26.8079 0.324089 -8.62295 -1.24798 -5.03427 -28.0693 -5.08673 -10.7866 -3.31919 -6.67087 -34.6342 2.344 -12.5542 2.06605 -9.19634 19.1162 0.985877 7.31666 0.428719 1.69628 0.420126 3.11381 69.4762 -14.611 21.9776 -5.02099 -12.1739 -4.95071 6.50817 857.035 -4.73927 279.229 -1.5884 29.1791 -1.24799 88.8344 -827.612 -108.8 -306.222 -39.4398 -71.8606 -40.5623 -124.689 221.426 807.136 -0.787774 0.832453 -2.3433 -3.38866 -2.47718 2.12554 -14.0023 -0.492647 -5.20742 -0.448932 -3.45125 35.765 0.154005 11.4334 0.212655 6.43914 88.2944 -3.37644 27.1921 -2.43369 13.4055 -129.032 1.5645 -44.7885 -2.91006 -29.2497 173.747 0.0196146 60.284 -0.194625 37.3873 -186.663 -4.45717 -67.1272 -1.64066 -4.30744 -1.59507 -25.6503 1152.44 3.34684 373.909 1.13035 5.17115 0.972881 118.019 -2495.16 61.3964 -792.099 19.9681 41.3527 18.9338 -238.678 -3684.89 14.4682 -1264.04 12.8577 -67.902 6.26775 -444.176 -2211.9 -3636.71 -0.0921567 -0.16063 -0.162342 1.57119 -0.0864317 -1.44229 -1.63219 -0.144681 -0.613214 -0.257508 -0.339434 -6.73372 0.00205138 -2.54076 -0.371725 -1.49969 6.68142 1.3973 2.25853 1.50582 0.834615 60.2484 1.78512 19.6611 0.604963 11.8864 5.72835 -11.6182 3.02292 -10.2435 1.78298 -21.6808 -1.31782 -7.85912 -0.415597 -2.33487 -0.500374 -3.05297 -211.713 0.00186887 -76.8438 -0.0374128 -7.86888 -0.0951294 -29.884 -206.238 -29.1865 -69.4852 -9.65377 -31.4733 -9.10843 -23.4853 1732.7 53.3469 572.894 14.487 26.3656 15.2988 188.525 -255.993 -1245.14 0.622134 -0.295606 2.91901 2.82962 1.0927 -3.03971 10.7097 0.448069 3.36367 0.427468 2.03956 -12.3193 0.131696 -4.6492 -0.04803 -3.22322 -127.767 5.19928 -42.396 4.29375 -23.9318 108.27 11.5099 34.7449 5.55688 21.6913 -73.1433 0.147558 -25.2958 -0.184549 -16.8505 138.272 4.07927 44.4735 1.39071 3.9641 1.31589 13.6379 -385.056 2.62586 -139.724 0.921486 -1.13066 0.899854 -54.3172 4194.32 -103.122 1397 -32.0771 -84.5257 -32.2093 462.609 3107.04 252.66 1014.04 89.3465 128.533 82.3857 321.115 1586.86 3737.49 0.0137433 0.0360737 -0.0533561 -0.259142 1.50432 -0.706356 0.227139 0.000308665 0.0758657 0.0352547 0.0352092 1.54908 -0.158481 0.512488 0.0189375 0.252471 2.36147 -0.938579 0.72114 -1.63481 0.512888 -9.35581 1.48075 -3.17757 -0.722814 -2.14343 -105.72 -0.0817556 -34.9887 0.19447 -21.2373 2.81549 0.00277935 0.940098 0.00257933 0.293797 0.00252209 0.315784 49.8905 -3.40058 16.5488 -1.14162 0.425516 -1.14006 5.47156 -78.3866 20.7045 -24.6776 6.9943 36.0808 6.69122 -7.31418 -253.33 25.5318 -85.5797 8.97837 -14.2468 8.56665 -29.2539 31.0215 210.495 -0.426067 0.0236366 -2.25367 -1.4323 -1.1745 2.57254 -7.68704 0.0960807 -2.93649 -0.00754447 -1.88303 1.00259 -0.221953 -0.132435 -0.405111 -0.349982 85.5633 1.83125 25.0628 1.35915 12.3366 -54.7691 9.27382 -22.3585 6.0775 -14.9689 80.2643 0.264876 26.4359 0.322859 15.5282 -104.016 0.767349 -38.144 0.413168 -0.227884 0.305715 -15.1292 31.895 -4.69886 0.737505 -1.78414 -8.58175 -1.80858 -6.30386 -2436.39 -40.2234 -750.135 -10.6893 -31.6228 -10.4489 -210.409 -1570.72 168.198 -603.877 54.1323 109.554 58.2179 -257.097 -1251.1 -3376.02 -0.0174024 -0.0412 0.144942 0.419319 -2.84762 1.24522 -0.305388 -0.0715672 -0.131564 -0.114357 -0.098295 -1.73272 -0.0232124 -0.725733 -0.24359 -0.531775 -5.89945 0.82031 -2.15862 0.907197 -1.40991 17.2268 -0.912286 5.84455 -1.38703 3.9423 185.71 -0.791024 58.7176 -1.23212 34.2819 -4.01934 -0.635144 -1.60285 -0.219569 -1.0142 -0.233841 -0.709011 -54.6536 -0.488213 -21.3523 -0.154225 -5.13946 -0.19339 -9.1898 180.09 -16.2359 63.992 -5.01421 -17.9912 -5.63522 24.0863 530.795 -15.8085 179.912 -6.44812 -26.0586 -6.67834 61.9062 -47.0225 -268.435 0.28239 0.293442 1.86593 -1.17747 -2.03719 -0.165541 4.76843 -0.0738214 1.54597 -0.0486702 0.869995 12.6786 0.0718515 3.74496 0.099974 1.78254 -78.9435 -2.88164 -25.8667 -3.2431 -14.5639 -40.3391 4.06766 -13.9505 2.78599 -9.40778 147.174 -0.400433 49.8287 -1.01549 29.3513 60.3897 -0.610216 19.7825 -0.21515 -0.374586 -0.226973 6.35855 410.846 1.5898 126.629 0.421111 2.24511 0.432348 35.2179 2504.95 63.552 825.969 20.8821 73.081 21.2327 269.254 -1036.49 66.3093 -354.984 22.236 44.4317 21.9646 -124.186 679.826 3129.19 -3 -0.635088 1.85601 -0.365118 -8.84895 -10.4586 5.50054 -11.2614 -0.563553 -3.93619 -0.806978 -2.47706 80.1686 0.19229 26.4062 0.11656 16.1885 13.7048 -8.79543 1.33127 -9.56974 -0.287023 -340.934 -20.0511 -116.773 -7.99316 -70.401 754.004 4.74973 239.749 6.09728 141.406 -149.765 -5.13977 -51.5855 -1.60604 -7.32301 -1.74981 -18.3023 2597.1 4.55627 859.239 1.49841 3.22742 1.51667 282.089 -385.811 163.88 -68.0512 63.9204 178.308 53.0974 19.2056 -9851.67 -415.107 -3357.31 -134.216 -191.386 -144.838 -1172.16 -1770.42 1049.07 -0.351263 -0.0745546 -2.07348 -0.805986 -0.839254 2.34878 -6.26197 0.155292 -2.13822 0.032101 -1.22362 -3.13311 -0.319506 -0.556424 -0.331389 -0.321989 83.102 -1.09084 27.9017 -1.2405 16.1852 -30.6502 -2.15215 -7.91042 -2.35656 -3.74499 56.4333 -1.6619 19.0254 -0.800764 11.7937 -83.7243 1.23563 -28.4416 0.579554 0.0733661 0.451166 -9.88571 -98.7501 -6.7447 -22.6879 -2.37239 -7.00049 -2.14651 -0.885081 -2497.95 13.5186 -837.193 7.0317 17.5893 5.09161 -282.353 -874.179 -48.3414 -248.741 -10.7692 -50.3053 -13.5134 -52.4729 -995.037 -3013.66 0.0741862 -0.00899981 0.467808 -0.0433111 0.614754 -0.601781 1.34695 0.168463 0.341776 -0.033951 0.172093 -0.388372 0.217513 -0.360896 -0.359728 -0.191727 -16.5757 1.51486 -6.11535 0.710768 -3.98475 -1.66454 2.31388 -0.57429 1.10315 -0.0019873 -44.3648 1.50923 -15.4619 0.340183 -9.17361 18.3418 1.55745 5.14284 0.547405 -0.286223 0.474243 1.06754 -12.5697 4.69187 -9.18439 1.58763 -7.76402 1.48834 -6.39828 440.49 -24.2839 157.401 -7.31995 -11.0023 -7.58704 59.504 -47.9789 44.2954 -16.3837 15.7552 21.0105 14.4992 -6.07305 222.013 595.07 -0.436805 0.133087 -2.13333 -1.72118 -1.68192 2.69574 -7.29455 -0.175776 -2.49906 -0.294432 -1.66754 5.71751 0.0463947 1.48032 -0.0337616 0.480338 92.5949 -3.63542 31.6235 -2.80927 18.0441 -62.421 -5.11426 -24.2383 -1.12669 -16.7212 115.633 -1.09074 37.3451 0.43212 22.8195 -91.363 -1.4843 -31.0328 -0.505304 -2.5535 -0.508397 -10.7334 184.221 1.00436 52.2898 0.331116 -0.648381 0.32699 11.3296 -3014.24 76.5598 -1022.33 26.4753 57.7332 25.8168 -352.699 -1697.84 -96.918 -630.085 -39.1079 -24.3886 -33.878 -252.916 -1017.16 -2967.12 0.0861313 0.0679785 0.758761 0.451939 -0.989488 -0.675408 1.4654 0.215211 0.502912 -0.10468 0.366907 2.93229 0.226369 1.06778 -0.440473 0.879041 -31.5764 1.90919 -10.635 -0.87843 -6.48449 16.3159 -12.5024 6.05761 -8.22782 4.17054 70.049 -3.80531 24.5316 -6.22402 15.6942 18.6988 1.83344 6.35918 0.600469 -0.877706 0.615425 2.20122 94.8647 4.88512 33.5803 1.67474 -9.47482 1.7369 12.5073 985.558 -38.1935 331.446 -15.1384 20.0964 -13.38 112.37 441.775 -223.463 158.567 -72.5393 -146.938 -72.1607 60.3667 212.088 893.857 0.261416 0.261948 1.66952 -1.01836 -0.83067 -0.655978 4.64778 -0.0418907 1.54329 -0.13583 0.962226 11.3008 0.105292 3.7329 -0.15586 2.29511 -62.3986 -2.36766 -20.8716 -2.36003 -11.2674 -38.3619 2.96764 -12.4334 1.40366 -7.48506 59.5063 1.60355 19.3668 0.574856 11.8747 61.9756 -0.301869 20.6382 -0.0553743 -1.13864 -0.117733 6.87957 365.648 2.32072 121.204 0.855866 -3.27032 0.712782 40.0919 1749.11 50.6975 585.591 15.9286 49.0568 17.0239 196.372 -1083.83 52.7745 -354.879 16.4037 22.0557 16.6477 -114.091 734.587 3055.63 -0.0181298 -0.0318021 -0.0405433 0.312265 0.0872446 -0.308994 -0.318647 0.113966 -0.113098 0.10004 -0.062153 -1.3784 0.270655 -0.487609 0.220319 -0.268298 1.54953 -1.66528 0.632694 -1.63033 0.306706 11.1534 0.148315 3.62731 0.089497 2.34239 -6.39674 -12.1352 -1.9039 -7.40579 -1.22928 -4.20037 0.998187 -1.46197 0.359082 0.873839 0.334343 -0.530038 -44.8078 5.86106 -15.5531 2.05117 4.75607 1.90403 -5.60741 -44.4165 31.7317 -17.0517 10.7718 31.0852 10.843 -7.18477 298.779 3.1607 98.0526 0.911331 2.21399 0.75256 31.5521 -49.2167 -256.104 0.174849 0.257693 0.835472 -2.00033 -0.426241 0.509604 2.99736 -0.0304857 1.01945 -0.0807321 0.629027 11.0899 -0.0969513 3.98577 -0.241158 2.58018 -33.9194 -0.596194 -12.3696 -0.164196 -7.44629 -75.4017 -3.85185 -24.8186 -2.98416 -14.7729 31.0343 -2.65887 8.90361 -1.72879 3.48783 38.5367 -0.242445 13.0512 -0.0837337 -0.662165 -0.0804946 4.48693 357.941 -2.01327 125.62 -0.724591 -5.09619 -0.671683 46.0543 1032.83 13.5821 366.983 5.72666 5.33636 4.90599 137.793 -2131.68 -82.0254 -705.402 -27.4445 -64.091 -28.8879 -231.465 440.41 2202.53 -0.0454356 -0.0257946 -0.347564 0.396471 -0.31667 0.293919 -0.789433 -0.211153 -0.370713 -0.373899 -0.125125 -1.07734 0.265489 -0.469137 -0.265666 -0.216844 14.8153 0.121641 4.77844 1.32914 2.71255 15.5864 3.635 6.67949 2.11068 3.83338 21.5919 -0.267723 8.031 -1.09666 5.3609 -10.2872 -1.84893 -4.37302 -0.648348 -3.26743 -0.740491 -2.09189 -33.7471 5.53099 -13.5565 1.6264 -5.55984 1.78259 -6.05716 -473.638 -3.79071 -154.592 -2.26108 -29.7542 -1.38849 -49.4009 459.56 76.3448 183.601 29.0759 45.1628 27.7762 83.178 -119.158 -425.579 -0.756432 0.794873 -2.23648 -3.21881 -2.56026 2.10274 -13.4452 -0.254637 -4.64875 -0.484491 -2.76201 34.1504 0.18317 12.1993 -0.0193097 7.79608 84.2694 -0.743629 25.77 -2.12769 13.1773 -122.564 -2.28773 -41.6403 -5.34559 -26.8333 179.573 -3.36432 62.2743 -2.69307 39.6292 -179.237 -2.33878 -61.3327 -0.885168 -4.61082 -0.843206 -21.5217 1100.41 3.97161 384.57 1.36817 0.160931 1.29042 140.077 -2381.42 11.8959 -752.553 1.83723 35.7928 1.8715 -224.233 -3500.19 -58.1055 -1183.49 -11.4966 -113.645 -17.5783 -405.162 -2123.9 -3507.16 -0.00520235 -0.0102968 -0.00427467 0.19326 -0.705057 0.312824 -0.0921388 -0.0405506 -0.0550413 -0.124702 -0.0781892 -0.43165 0.386184 -0.173079 0.0950977 -0.149282 0.17593 0.663894 0.216776 1.67637 0.462878 7.41066 -3.3994 2.54435 -2.18896 1.56333 46.7284 -1.67629 14.7722 -1.06764 8.62326 -1.2239 -0.361162 -0.624527 -0.140934 -1.10737 -0.148848 -0.35015 -13.5714 8.09195 -5.13988 2.64268 1.98833 2.70754 -2.16836 -5.43051 -13.6732 -5.06672 -4.59764 -34.5097 -4.65328 -3.95881 213.125 -62.8241 72.8828 -21.7674 -40.1522 -22.6414 25.243 -14.4511 -74.3302 -0.50972 0.22857 -2.33088 -2.15759 -1.76005 2.79599 -8.77458 -0.335109 -2.91822 -0.35367 -1.8807 9.52564 -0.132791 2.90627 -0.11659 1.65415 102.024 -5.49054 33.7798 -3.95805 18.9425 -82.5557 -10.2689 -27.0042 -4.61197 -17.3086 117.814 0.217334 38.9331 0.855451 24.0833 -113.288 -3.06677 -37.8348 -1.06072 -3.27745 -1.01521 -12.5143 297.735 -2.67552 93.6889 -0.912037 -2.32906 -0.876801 27.3571 -3349.25 111.645 -1113.91 37.3502 79.0817 36.2809 -367.871 -2369.12 -221.209 -782.99 -76.7282 -105.178 -71.8206 -254.67 -1300.13 -3104.22 0.0262864 0.0490946 0.0232717 -0.387102 0.0307998 0.409951 0.434442 0.0327199 0.150448 0.0741231 0.084565 2.10822 0.00165289 0.734879 0.259925 0.43118 -1.02998 -0.81323 -0.423815 -1.19341 -0.14993 -13.9756 -1.5806 -4.57569 -1.61356 -2.84284 -2.16455 5.6667 -2.09102 3.91569 -1.60921 5.3851 0.270822 1.84225 0.0872979 0.61724 0.0968454 0.645963 67.8986 0.0384403 23.3254 0.0110829 5.60659 0.0517991 8.23725 34.189 18.0249 13.1817 6.16894 26.4514 5.82134 5.56832 -378.421 -30.3219 -124.752 -9.95025 -30.9181 -9.58176 -40.6917 59.334 344.246 0.584351 -0.0917817 3.34353 2.54312 -0.545287 -3.08703 10.5428 -0.391004 4.06962 -0.575997 2.7794 -3.89309 0.226275 -1.57971 -0.0692806 -1.21864 -126.941 -3.16016 -37.604 -3.15815 -18.5919 97.2454 -13.8913 36.642 -8.97179 22.9548 37.2644 0.252361 11.7499 -0.300537 6.15979 142.658 -3.39091 52.6955 -1.22031 -4.97682 -1.27889 21.1216 -123.849 4.76625 -47.2732 1.64733 -1.50823 1.47653 -19.7156 3614.61 68.0909 1120.89 17.76 68.5889 17.806 321.354 2788.9 -249.414 1013.77 -82.1215 -159.739 -87.1924 396.836 1715.88 4425.29 0.0088186 0.0188222 -0.0463486 -0.189082 1.01122 -0.390591 0.154754 0.0867055 0.0591262 0.165204 0.0663665 0.791591 -0.00762831 0.167815 0.311177 0.0715179 1.88649 -1.56681 0.622309 -2.19977 -0.0627402 -7.76804 1.83742 -2.76403 1.47126 -1.33653 -65.9473 2.7428 -15.7101 3.20772 -7.2963 2.03678 0.764424 0.746047 0.264035 1.45501 0.277899 0.295769 24.9685 -0.160363 6.31172 -0.0619543 6.55132 -0.0618494 0.78961 -57.5881 31.7397 -19.0799 11.1409 44.6171 10.1497 -6.27647 -239.35 36.4214 -83.768 12.4695 29.1247 13.6173 -30.8964 23.8284 129.372 0.271861 0.287175 1.74942 -1.20426 -1.54774 -0.249226 4.59064 -0.0631948 1.68742 -0.169104 1.11575 12.4078 0.0373034 4.66333 -0.281195 3.05282 -74.0143 -1.6672 -24.3189 -2.06509 -13.7433 -41.2571 -0.410684 -14.4119 -0.699198 -9.166 111.815 3.26922 37.0759 -0.356338 22.1926 58.1381 -0.520982 20.7259 -0.191578 -1.39277 -0.186282 7.80874 402.071 0.842649 145.492 0.195334 -5.99117 0.253977 56.1676 2348.54 37.6999 775.82 12.8105 47.8818 11.9599 253.902 -1060.08 -10.4796 -365.528 -3.59532 -15.3431 -3.44468 -129.694 654.479 3026.92 -4 0.603588 -1.07643 1.27259 7.67838 5.77429 -5.46089 10.7028 0.862251 3.5257 0.591333 2.42573 -46.4954 -0.563351 -15.3944 -0.237119 -9.00331 -47.7671 10.118 -16.6508 8.30358 -12.0848 295.834 9.93174 100.709 14.5892 62.2271 -416.292 -3.13553 -129.728 1.2601 -75.2712 142.337 7.78091 47.1184 2.55487 5.40275 2.62421 15.4629 -1506.24 -12.4006 -500.052 -4.35695 -5.53288 -4.21109 -165.354 1344.71 -185.746 462.601 -59.5677 -151.331 -61.1272 163.567 8548.46 216.351 2901.32 81.0365 313.505 81.7304 999.859 1682.61 1337.32 -0.467764 -0.08042 -2.8843 -1.38669 0.626664 2.50578 -8.33884 -0.123552 -2.46458 -0.234495 -1.35015 -3.37959 -0.281312 -0.767258 -0.124537 -0.0538591 115.598 -3.29714 38.9299 -2.76291 22.7173 -52.7334 4.47454 -17.3441 1.89738 -8.36356 -42.1383 -2.48331 -14.9371 -1.45917 -8.79885 -111.493 -1.29913 -34.4624 -0.370234 -2.37351 -0.293708 -9.71403 -106.519 -5.94462 -27.983 -1.84233 -2.65701 -1.93406 -4.40385 -3474.75 54.4696 -1166.92 23.4288 45.2546 19.3068 -395.072 -1504.02 72.313 -498.962 31.8987 26.6185 27.7048 -163.957 -1325.06 -3950.2 -0.0766647 0.00906153 -0.482606 0.0441492 -0.632396 0.619577 -1.39195 -0.264206 -0.423177 -0.00113963 -0.12796 0.391036 -0.0841132 0.307319 0.490654 0.37628 17.1 -1.91276 5.96721 -0.882052 4.19867 1.69675 0.0148238 1.33522 0.283524 0.960301 45.6379 5.34794 15.7697 3.12318 10.5784 -18.9545 -2.42757 -5.94997 -0.881301 -0.033071 -0.805821 -1.7397 12.6559 -1.81354 8.03795 -0.575407 10.589 -0.491361 5.18222 -454.424 31.2526 -156.329 7.55438 13.9865 9.1023 -55.2673 48.9074 0.456436 31.1093 2.23071 5.63951 2.40139 20.5621 -229.43 -615.801 -0.54715 0.171543 -2.71564 -2.2975 -1.08511 2.91681 -9.13729 -0.238005 -2.9698 -0.29609 -1.85079 7.3696 0.082945 2.28495 0.222097 1.41353 117.87 -4.78914 40.5682 -3.61793 23.0716 -83.3219 -5.19399 -30.3235 -0.495144 -19.8134 74.6024 -1.58669 24.5075 -0.827433 15.2887 -114.443 -2.0081 -37.5316 -0.671591 -2.59135 -0.667551 -12.1159 237.452 1.79172 75.4947 0.621809 4.86976 0.5655 22.6396 -3837.01 100.96 -1308.17 34.9892 74.4 34.1183 -455.801 -2266.34 -99.7635 -804.24 -38.8212 -14.262 -34.1473 -301.527 -1274.12 -3702.19 -0.0597031 -0.0532396 -0.45977 1.0037 -0.329868 0.12427 -1.01576 -0.0244163 -0.334971 0.0465688 -0.14072 -2.29652 0.0337978 -0.901977 0.385667 -0.41804 19.1337 0.426574 6.12506 0.512741 3.32047 36.2354 0.943053 11.858 1.09284 6.80279 23.3524 5.24963 8.58757 3.70063 5.50284 -12.9613 -0.209565 -4.29201 -0.0711601 0.387288 -0.0620672 -1.40621 -74.2965 0.726724 -27.7168 0.246066 8.29824 0.284428 -11.1473 -597.197 -9.80485 -194.197 -2.6993 -11.7707 -3.55985 -61.6241 981.125 21.9465 323.363 7.7535 23.2402 7.24494 105.35 -147.012 -638.692 -0.291553 -0.284292 -1.94713 0.985983 1.8913 0.431428 -5.18359 0.028036 -1.62141 0.0761628 -0.930799 -12.2647 -0.148898 -3.62267 -0.148287 -1.83462 72.774 2.70655 24.7044 2.66863 13.906 37.1423 -2.4907 12.5102 -1.55102 8.41001 -135.486 0.446816 -43.3608 -0.218398 -24.6488 -69.1203 0.170576 -22.1302 -0.00279108 0.600282 0.052887 -6.79258 -396.836 -3.26557 -122.297 -1.14935 -3.29813 -1.0837 -34.1479 -2039.95 -58.1033 -689.73 -18.6846 -55.6473 -19.7419 -235.561 1049.37 -43.8906 352.488 -13.9282 -24.9705 -14.7541 119.195 -819.272 -3381.11 -0.00695581 -0.0173894 0.0158253 0.139807 -0.615248 0.271209 -0.122254 0.044624 -0.0344478 -0.0026726 -0.00349707 -0.753709 0.123794 -0.264977 -0.1428 -0.124341 -0.604829 -0.850999 -0.454107 -0.256108 -0.599904 4.99358 0.333698 1.66616 1.70679 1.09743 45.1098 -1.13404 15.1276 -0.736889 9.18155 -1.61154 0.39087 -0.482311 0.136381 -0.0255203 0.139428 -0.127129 -24.501 2.68037 -8.46875 0.876739 -3.10484 0.879125 -3.0459 17.3371 16.2979 10.6143 4.8402 4.92135 5.03527 6.68438 133.769 6.18867 44.6528 2.55784 30.757 2.31032 14.9416 -18.8828 -115.624 -0.167898 -0.24794 -0.78785 1.94584 0.121017 -0.340489 -2.87819 0.0654122 -0.902681 0.0163272 -0.507685 -10.6702 0.123504 -3.50767 -0.143481 -1.99359 31.986 1.26672 11.7467 0.853081 7.08029 73.3479 -0.465201 24.3401 -0.0868768 15.1135 -8.8112 2.58936 -0.46037 2.11401 2.13928 -37.0045 0.542558 -11.8788 0.176729 0.111319 0.174573 -3.69588 -344.395 2.58738 -113.824 0.920902 -3.17682 0.822379 -37.4997 -973.954 -27.1092 -347.734 -9.80577 -19.2062 -9.35858 -130.44 2073.62 0.403712 689.91 -1.7604 5.99652 0.412091 229.055 -422.9 -2116.52 0.326681 0.1382 2.6395 2.4309 -2.21936 -2.98862 5.676 0.680007 1.89537 0.287618 1.18032 5.77205 -0.0876147 2.21081 0.122343 1.65485 -112.511 3.75941 -35.5547 0.308256 -21.2467 95.5656 -6.27121 35.3631 -0.799965 21.1772 151.326 6.89853 52.314 4.16729 32.213 73.9643 6.01217 24.7522 2.23026 2.63689 2.13717 8.26941 180.807 -1.75879 66.3109 -0.225551 2.61886 -0.527874 26.1426 3596.94 -71.0251 1158.37 -23.0265 4.26143 -21.8216 359.374 2817.71 -93.2639 1015.82 -51.4482 6.80447 -36.2563 391.975 856.742 2910.92 0.703038 -0.734878 2.06228 2.94757 2.66241 -2.06833 12.4962 0.316735 4.45623 0.331247 2.83648 -31.5729 -0.2823 -10.7017 -0.428358 -6.40174 -77.7057 2.24794 -22.9804 2.39569 -11.3711 112.236 0.203194 38.7076 3.4041 25.1723 -186.738 2.16506 -63.8762 1.57223 -39.7245 166.585 2.88531 58.2087 1.09324 3.22738 0.960891 21.251 -1017.36 -6.09833 -343.152 -2.10508 -9.73414 -2.05484 -116.886 2195.93 -40.4013 679.197 -12.1547 -41.1763 -12.1049 191.576 3205.24 17.1925 1094.73 0.0937551 75.681 4.63819 381.492 1973.98 3272.79 0.0213068 0.0373369 0.0564192 -0.367193 -0.182459 0.369069 0.377365 -0.135439 0.0648766 -0.0530419 0.0409391 1.56519 0.146268 0.566165 0.334814 0.369341 -2.32202 1.29531 -0.586243 0.988704 -0.27663 -14.0803 1.4961 -2.81819 -0.334999 -1.383 12.0927 5.98378 4.41695 3.34049 2.7736 5.01264 -1.19092 1.13606 -0.49507 -0.457112 -0.459748 0.0173241 49.2107 3.0754 17.3499 0.938713 7.03582 0.952427 6.38419 71.6746 -26.5049 20.0601 -8.34601 -20.1769 -8.47074 4.10098 -404.937 24.2158 -99.8235 17.3664 -9.87391 12.65 -9.22776 59.186 288.534 0.555825 -0.251463 2.55869 2.4058 1.5437 -2.88377 9.56827 0.672741 3.36729 0.322727 2.05205 -10.4797 -0.372323 -3.19348 -0.212741 -1.54199 -111.996 8.20107 -35.9044 4.93797 -20.2952 92.0532 3.6704 27.8278 0.941053 18.2064 -103.332 -1.95954 -36.0624 -1.99315 -22.5378 123.535 5.98936 42.8504 2.31516 3.03221 2.14431 15.4204 -327.556 -7.85896 -102.992 -2.6595 -4.54343 -2.67356 -30.1892 3676.59 -170.133 1197.02 -52.7066 -99.7904 -53.2553 377.725 2641.67 97.8165 829.389 23.3008 36.8972 23.5427 239.155 1417.73 3378.16 -0.0015191 -0.00282931 -0.00149411 0.0226176 -0.000809104 -0.0239474 -0.0251066 -0.0297663 -0.00685143 0.0202158 -0.00688533 -0.121496 -0.0504332 -0.0295704 0.1936 -0.0402112 0.0661274 0.786727 0.0167869 0.248177 0.0277231 0.816566 0.766484 0.405434 -0.463205 0.357931 0.0568622 9.13589 -0.0820282 6.28092 0.074662 -0.311207 -0.246003 -0.0912338 -0.0857248 0.166784 -0.0847424 -0.0218636 -3.91297 -1.08302 -1.06982 -0.359019 4.15531 -0.375256 -0.198246 -2.19503 -17.4116 -0.615645 -5.57272 -5.49469 -5.8331 -0.129544 22.1104 13.9408 9.78171 5.17951 -8.25692 4.92124 4.82781 -3.42893 -19.8709 0.389637 -0.0226811 2.05654 1.28132 1.35737 -2.50842 7.02977 -0.350904 2.56441 -0.125529 1.51873 -0.962062 -0.186559 -0.334986 -0.0746253 -0.0548215 -78.0791 -3.96183 -23.0705 -2.31652 -11.6982 48.996 -5.89201 19.9185 -5.12792 14.2755 -92.7614 -0.227628 -31.1313 -0.387429 -18.8371 95.1226 -3.07459 33.7911 -1.03081 -0.986229 -1.10199 12.7098 -30.6057 -3.96469 -10.5074 -1.47815 -1.5923 -1.30989 -3.69694 2223.28 80.1908 688.315 25.5501 49.2874 24.6881 195.987 1405.15 -104.5 538.632 -36.5272 -92.0994 -38.9485 229.194 1144.13 3083.68 0.0168656 0.0387225 -0.12662 -0.392164 2.5386 -1.08119 0.295968 0.0778003 0.0732771 0.07149 0.0313417 1.62852 0.012809 0.366368 -0.0105409 0.123073 5.1537 -1.20629 1.95778 -0.99043 1.23817 -16.1112 0.891608 -5.79911 2.18 -3.73033 -165.557 -0.261789 -51.8042 -0.553173 -30.5891 3.89536 0.689613 1.07758 0.25711 0.637737 0.232234 0.20663 51.367 0.269442 13.4292 0.0922163 -0.205459 0.068549 2.00771 -157.325 24.149 -57.3687 7.82705 19.7446 8.37039 -22.4593 -496.421 15.5736 -175.102 6.81833 42.505 6.39541 -64.7328 45.5721 256.248 0.209442 0.223839 1.28873 -1.08577 0.0984762 -0.804266 3.53663 -0.0932967 1.25709 -0.0377811 0.844403 9.67125 -0.108934 3.54988 0.199962 2.51063 -54.5234 -2.0962 -17.2895 -2.11639 -9.21559 -37.1977 0.464248 -11.0581 0.489626 -6.19091 -7.1143 1.41786 -1.16308 0.08884 -0.518706 44.7896 -0.778018 15.6049 -0.263277 -0.292036 -0.282095 5.67719 313.395 -2.32466 111.569 -0.877117 4.38494 -0.813173 42.1342 1730.08 46.1344 558.289 14.9528 47.8617 15.2476 173.739 -955.773 4.84656 -296.404 2.62323 5.3522 0.844976 -84.5394 504.211 2339.94 -5 0.415392 0.0863898 2.48114 1.05812 0.193004 -2.3989 7.36572 0.0484753 2.23724 0.0404297 1.23867 3.73152 -0.121431 0.701357 -0.0738916 -0.0133624 -93.1304 0.912471 -31.4326 0.526727 -18.1343 40.7675 0.171254 10.6557 -1.03848 5.41793 -13.9144 -1.73773 -4.72609 -1.14614 -2.77359 97.9567 0.523516 30.75 0.125366 0.468559 0.139884 8.95996 120.885 -2.60378 28.5964 -0.983665 -1.56279 -0.953065 1.54966 2621.76 -9.04368 882.572 -7.606 -1.09715 -3.92545 299.874 1178.02 6.74766 337.737 3.28053 -15.5326 2.00855 75.617 1157.98 3728.92 -0.999017 3.30827 3.13007 -5.29415 -13.8574 -0.312415 -17.8095 -1.59894 -6.96739 -1.71242 -4.87674 139.028 -1.40325 45.5415 -0.134471 26.4365 -125.448 -3.2634 -40.9609 -1.39706 -23.5199 -201.327 -5.40314 -72.123 -10.3198 -51.0262 931.802 1.24732 304.503 2.04279 181.049 -238.118 -14.6747 -88.7885 -5.24755 -15.8689 -5.52153 -35.8287 4381.91 -28.1013 1444.87 -9.03749 -1.1711 -9.15257 471.187 3770.83 77.9872 1240.58 21.9976 38.9695 25.1725 402.517 -5742.09 -151.476 -2017.25 -52.0058 -232.332 -60.8843 -744.538 -2829.96 3182.76 -0.559422 0.539294 -1.72826 -2.32266 -2.62432 2.06794 -10.1571 -0.0889725 -3.45156 -0.127046 -2.326 23.2723 0.35912 7.58462 0.342982 4.34461 61.2368 -2.36673 20.7362 -2.03552 11.0371 -89.2648 -9.16021 -29.3232 -6.38948 -17.6445 189.389 4.8124 62.8775 2.89021 37.7883 -138.311 -1.01972 -46.7181 -0.240431 -1.31917 -0.359261 -15.964 753.21 7.82887 247.389 2.56398 7.53681 2.58172 80.0706 -1627.34 32.4953 -548.615 11.9035 30.1884 11.4223 -186.691 -2572.98 -185.05 -850.279 -66.4786 -132.844 -64.6637 -278.603 -1674.15 -2810.71 -0.0228807 -0.0159219 -0.204602 -0.160924 0.213043 0.221417 -0.382102 0.223467 -0.124702 -0.0939227 -0.0978412 -0.684016 -0.18418 -0.197439 -0.60334 -0.199143 8.88054 4.89353 3.15958 0.109947 1.97481 -5.83612 -14.0442 -1.2047 -11.6654 -0.842062 -14.6469 -0.424238 -4.1249 -6.42466 -2.68617 -4.78577 1.86505 -1.57376 0.6274 -0.789222 0.599465 -0.512655 -22.0394 -3.95719 -6.69263 -1.41471 -12.9692 -1.60793 -1.80242 -289.088 -106.423 -100.798 -37.6842 -2.69618 -36.1604 -36.6178 -158.741 -255.057 -39.6624 -88.9009 -211.901 -84.3776 -4.3764 -53.2809 -223.995 0.222086 0.2947 1.29881 -1.92434 -1.95394 0.781285 3.77848 -0.0688753 1.21223 -0.0562596 0.68574 12.7121 0.0531118 3.95504 0.110214 2.15831 -54.0509 -1.07931 -18.6435 -0.795896 -10.8397 -69.4723 2.96353 -23.4381 0.868659 -14.8003 138.326 2.35398 46.239 -0.231798 27.5914 48.214 -0.578985 15.678 -0.19509 -0.44562 -0.195095 4.95114 411.257 1.15779 131.041 0.388489 2.4864 0.339885 39.573 1687.03 25.0818 576.489 10.3188 19.673 8.69073 201.221 -1881.06 44.0549 -632.662 14.5541 8.94411 14.9497 -214.331 546.862 2677.55 -0.00419946 -0.00315011 -0.0309044 0.0452059 -0.0219264 0.0196781 -0.0746634 -0.209801 -0.0673353 -0.211407 -0.0517671 -0.1359 -0.24997 -0.120527 -0.208369 -0.0949297 1.15506 0.54325 0.0704136 0.887496 -0.0175417 1.70292 3.60027 0.531545 2.4355 0.408527 1.57073 1.35025 -0.219322 1.49734 -0.0680406 -0.995595 -1.86619 -0.709732 -0.61288 -1.88044 -0.645879 -0.482025 -4.39717 -5.3926 -3.08909 -1.75619 -4.49576 -1.83143 -2.0817 -32.3777 -10.2714 -4.93569 -3.64614 -16.6768 -3.32268 2.16457 48.1123 67.9503 15.3694 21.4508 46.0676 22.76 4.78943 -11.8006 -45.4798 -0.339881 -0.0428196 -1.94933 -0.884298 -1.13273 2.38493 -5.9737 0.297082 -2.11512 0.0546203 -1.3158 -1.85593 0.255466 -1.00026 0.0768028 -0.723453 74.502 4.45681 24.9843 1.8911 13.9054 -31.5851 -3.15399 -9.85034 -1.83706 -5.53373 83.0513 1.41163 26.8387 1.11827 16.1322 -78.7446 2.5481 -27.3626 0.860248 0.380631 0.837447 -9.84696 -60.3311 5.53036 -28.3903 1.78513 1.63942 1.80069 -14.9803 -2135.56 -89.5518 -715.973 -30.2306 -39.4926 -29.4196 -240.517 -846.108 -57.7764 -270.141 -17.6386 -34.5513 -18.2992 -81.9461 -922.668 -2948.89 -0.0768747 -0.130603 -0.151061 1.37299 -0.130838 -1.22736 -1.31783 -0.064933 -0.40623 0.0160455 -0.226619 -5.62055 -0.394176 -1.67779 0.0166858 -0.926134 6.13296 0.720576 1.7374 -0.180207 0.764725 51.7542 -2.36532 17.6999 -2.11769 10.638 9.52625 2.76121 1.76911 0.950552 0.704362 -16.9431 -0.564848 -5.37824 -0.195731 0.124423 -0.172501 -1.61461 -181.411 -8.51867 -56.3019 -2.97568 0.311923 -2.82871 -15.9801 -186.745 -14.8949 -56.2218 -5.33534 3.29592 -6.67578 -14.9419 1463.14 -38.1086 496.705 -11.6217 -34.5263 -12.3955 171.599 -193.632 -1023.09 0.365291 0.257586 2.50672 -0.138882 -2.17326 -1.10133 6.34684 -0.179893 2.1367 -0.0341701 1.18615 10.7583 0.377773 3.61526 0.16045 2.01291 -106.852 -0.794001 -35.8286 -0.0719472 -21.4674 -5.45983 -4.7313 -1.29881 -4.00985 -1.93828 148.182 -3.6841 52.2165 -2.75991 32.3222 82.7062 -1.44574 27.8281 -0.658045 -0.142265 -0.53186 9.52471 337 8.02112 113.04 2.44935 3.4699 2.63098 38.0228 3416 25.5641 1144.06 2.93698 11.8199 7.05169 385.094 -160.981 -94.7147 -43.8524 -32.1002 -80.1063 -31.1446 -6.6619 958 3579.8 0.0151568 0.0136814 0.109374 -0.207902 0.062249 -0.0422023 0.269406 -0.0106352 0.118228 -0.200926 0.060465 0.587798 0.0174312 0.25063 -0.674067 0.149577 -4.12113 0.0881759 -1.29849 1.03807 -0.687578 -7.91636 3.48915 -3.07151 1.99443 -1.77524 -4.36607 -2.7511 -1.54392 -2.00264 -0.893765 3.59142 -0.093 1.45183 -0.000316684 -1.77957 -0.0222473 0.648598 18.9403 0.375084 7.49258 0.128912 -14.4702 0.0482753 3.26181 116.461 -1.55783 37.5233 -0.847544 -19.3471 -0.661089 11.682 -226.076 65.4891 -83.7135 22.0623 37.2045 21.5449 -33.4863 42.5572 170.747 -1.09127 2.16584 0.412574 -1.2674 -2.82846 -3.18141 -19.3275 -1.03106 -7.10363 -1.37835 -4.94595 90.7937 -1.40007 28.9312 -0.669712 17.0575 -16.9801 2.65955 -4.41773 1.31619 -2.00554 -48.5994 -9.09859 -21.5299 -7.73212 -15.4043 187.459 -4.93732 59.5836 -3.69035 35.4017 -256.732 -9.56383 -91.6667 -3.66202 -12.8514 -3.83205 -34.681 2854.61 -28.7915 924.462 -9.01269 -12.9942 -9.03256 290.137 524.131 -53.6296 149.383 -14.9522 -25.8496 -15.97 32.1546 -1397.68 -189.87 -570.841 -82.3373 -160.158 -80.7936 -262.518 -3031.32 -1371.28 0.00245939 0.00404265 0.00529932 -0.0468841 0.00977915 0.0407779 0.0423372 0.15211 0.0169917 0.212373 0.0107397 0.168477 -0.180116 0.0438645 0.0440995 0.0215063 -0.231954 -2.29835 -0.100731 -2.60397 -0.0666334 -1.79393 -2.42307 -0.681096 -1.25003 -0.445259 -0.654597 0.22857 -0.168437 -0.137711 -0.102197 0.546611 1.31013 0.207611 0.49203 1.82907 0.46901 0.0873864 5.26596 -3.75154 1.49998 -1.20872 0.920697 -1.12695 0.328419 7.61459 50.3194 3.05626 16.8419 57.0058 15.8132 1.36627 -51.4807 -46.8947 -18.8183 -18.4626 -24.2831 -16.1795 -7.44333 6.27309 30.8644 0.212323 0.290456 1.19469 -1.99532 -1.75813 0.846785 3.50912 -0.0128058 1.14855 -0.0510353 0.700339 12.4728 0.16263 4.06109 0.056269 2.4684 -52.8756 -0.770788 -17.7631 -0.743788 -10.5086 -72.0374 3.90674 -24.0546 1.06982 -15.4578 123.558 4.3989 41.6053 -2.2759 24.7835 43.497 -0.10229 14.3294 -0.0307042 -0.383658 -0.044142 4.66359 401.705 3.50928 131.844 1.14873 1.3604 1.09355 42.5958 1755.15 18.5268 588.318 6.60972 18.6189 5.99628 198.105 -1950.58 61.2982 -651.508 19.8471 10.0806 20.8681 -218.062 479.258 2469.46 0.0132769 0.0369661 -0.0569651 -0.0870845 0.606862 -0.260896 0.23954 -0.113618 0.0882708 -0.137675 0.0486489 1.56798 -0.00392958 0.558964 -0.163235 0.349214 2.16275 1.59761 0.766655 1.44614 0.703119 -3.32999 -2.55707 -1.12285 -2.40731 -0.83021 -41.4723 -0.0614107 -13.7016 -0.098856 -8.22903 3.24131 -1.02185 1.15945 -0.34169 -1.23697 -0.35851 0.441659 49.8817 -0.0701784 17.4008 -0.0386537 -3.44628 -0.061037 6.31139 -61.5836 -30.4657 -21.4885 -9.47067 -27.5995 -9.74741 -7.94748 -95.5006 -49.4433 -32.1932 -17.9724 -46.4299 -17.7108 -11.0262 38.9861 235.342 -0.144884 -0.170329 -0.850959 1.09666 -0.749116 0.77963 -2.54251 0.250039 -0.959018 0.146062 -0.550469 -7.16341 0.0204468 -2.69106 0.0517839 -1.8225 34.6358 2.16156 11.595 1.34634 6.48807 45.054 -5.7614 17.5189 -3.15634 10.7095 48.8541 -0.253622 14.6652 -0.179329 7.50845 -33.463 2.13404 -12.1484 0.681759 1.19171 0.703671 -4.70997 -225.949 0.429544 -81.7714 0.134098 1.01767 0.143685 -31.4368 -1057.31 -46.6809 -353.754 -16.6514 -30.1661 -15.8164 -118.741 1388.21 -110.681 516.409 -38.0791 -58.4729 -37.2749 209.745 -391.486 -1675.74 -0.00559114 -0.0178631 0.093535 0.168577 -1.56963 0.757241 -0.0944119 -0.0210681 -0.0188933 0.0147877 -0.00190139 -0.7718 -0.109932 -0.173538 0.0580652 -0.0482986 -3.95726 0.145817 -1.28851 -0.492566 -0.77674 5.77531 0.756072 1.99508 -0.930195 1.34924 113.396 -1.60899 37.671 -0.307406 23.7359 -1.19568 -0.178137 -0.292763 -0.0650394 0.124133 -0.0627585 -0.02548 -25.01 -2.37717 -6.53252 -0.835484 1.2492 -0.811455 -0.951694 125.567 -2.95456 41.2322 -0.583319 10.6441 -0.741986 13.3362 148.393 13.4334 50.785 4.7385 -15.4627 4.6971 17.8504 -13.4601 -99.0787 -6 0.351263 0.0745546 2.07348 0.805986 0.839254 -2.34878 6.22858 0.0704319 2.13969 0.128101 1.35255 3.22031 0.150204 1.44151 0.278563 1.11513 -77.8288 0.677625 -26.679 0.904601 -15.3943 31.0532 3.85332 9.46477 2.27622 5.30282 -60.5052 -1.52507 -17.9636 -1.03979 -10.5479 82.8338 0.703712 28.2001 0.249213 1.22885 0.263424 9.80114 104.324 3.26015 42.739 1.22216 6.04465 1.19441 19.6745 2190.99 -5.96395 745.273 -4.99246 -9.63289 -2.68728 258.316 897.317 76.8576 283.231 22.842 47.2564 23.673 84.7679 979.205 3158.34 1.5206 -3.56556 0.254394 10.6201 12.2616 -4.54113 27.1078 2.73818 9.68982 2.51495 6.14261 -149.84 2.21637 -49.8536 1.10466 -29.923 -10.1957 17.2541 -4.04662 8.87946 -3.75184 403.864 11.2621 131.925 15.106 86.0553 -824.497 0.796757 -270.56 -2.49672 -162.047 362.439 25.05 126.987 8.73214 23.3381 9.09186 46.4065 -4722.71 45.0791 -1573.42 14.6193 21.4281 14.684 -523.886 306.472 -344.735 115.207 -119.357 -177.046 -115.819 46.8067 11518.7 311.912 3804.11 116.974 359.665 110.454 1240.31 4307.48 63.459 0.801945 -0.791589 2.56361 3.56217 2.21971 -2.31718 14.5604 0.792239 4.81704 0.629193 3.05401 -34.1598 0.0253911 -11.7543 0.204313 -7.21705 -90.8355 9.16355 -30.5532 5.93855 -16.2988 136.902 11.7854 44.7117 9.77248 26.8155 -160.189 -4.91306 -54.6443 -2.81424 -33.4287 198.273 7.49601 65.7837 2.53952 5.94964 2.54793 21.7009 -1105.58 0.430061 -376.531 0.21325 4.20819 0.118693 -130.836 2413.91 -148.35 810.14 -48.4726 -96.4967 -48.8318 273.346 3946.07 240.313 1299.04 86.8509 203.223 82.2164 422.295 2399.94 3963.43 0.0149926 0.0139839 0.107963 -0.223573 0.0608831 -0.03349 0.250373 0.0428797 0.0999528 0.220197 0.0484829 0.600758 0.102424 0.276734 0.997765 0.140438 -4.68604 -0.134923 -1.61674 -0.326203 -0.930899 -8.10819 -1.5729 -2.5148 -0.458877 -1.25549 -4.18576 3.22575 -1.41959 2.80499 -1.09489 3.13588 0.35861 1.18352 0.108579 1.84188 0.116927 0.485909 19.3568 2.20093 8.09751 0.709426 21.4404 0.802338 3.80081 152.545 3.04632 52.0926 1.12555 7.24289 1.24262 18.1609 -220.541 -29.0646 -70.3553 -12.3321 -8.83504 -11.7624 -21.4422 34.9124 157.409 -0.220976 -0.293988 -1.28228 1.92573 1.8543 -0.757284 -3.7596 0.0647402 -1.24852 0.155833 -0.762253 -12.6814 -0.0445265 -4.22013 0.462364 -2.5313 53.3631 1.72191 18.6684 1.46765 11.151 69.5226 -3.59039 22.9672 -1.43445 14.1663 -131.272 3.44982 -42.765 5.36813 -25.264 -47.9731 0.543843 -15.9599 0.187409 1.29283 0.17248 -5.30172 -410.264 -0.972599 -136.648 -0.344479 9.86313 -0.297522 -45.5349 -1665.56 -38.4195 -574.606 -13.5542 -33.6112 -13.2473 -203.888 1882.42 -55.3634 624.314 -18.6968 -19.1523 -18.5781 205.839 -544.129 -2666.54 0.233153 0.114753 1.98174 1.87371 -1.60887 -2.367 4.14529 0.363139 1.41149 0.454616 0.787807 4.95057 0.602537 1.66506 1.05367 0.936882 -74.0678 2.31783 -24.4859 3.5759 -16.281 70.5834 3.34168 23.1858 8.18214 13.319 115.254 0.555625 39.284 5.35156 23.0653 55.2752 3.29107 18.7185 1.24048 4.10277 1.16684 6.43633 160.18 13.0188 53.7387 4.49583 22.7685 4.46746 18.141 2076.22 -35.6563 689.704 -9.0135 -60.9449 -10.8722 228.93 1994.17 68.6846 658.777 23.3816 162.176 22.9738 215.729 655.168 2319.99 -0.494377 -0.0413029 -2.97289 -1.65861 0.502837 2.65176 -8.68909 0.167102 -2.72783 0.0794836 -1.73628 -1.79019 0.0533562 0.0519469 0.435265 0.0311289 113.621 3.57529 38.5065 1.3091 21.4252 -59.2417 -0.839082 -19.7479 0.00583992 -11.2323 -36.8678 1.60248 -11.982 1.14885 -6.55775 -114.539 1.37736 -36.7359 0.550862 0.553958 0.468566 -11.2979 -58.1941 1.15055 -5.34968 0.452151 9.40872 0.304852 7.72859 -3256.89 -75.0081 -1099.62 -24.0481 -30.1323 -23.567 -374.35 -1586.98 -17.7043 -529.406 -4.53155 -3.16592 -5.61273 -176.674 -1342.08 -4219.11 0.0206245 0.0362663 0.04619 -0.345293 -0.129413 0.349102 0.353556 -0.0480681 0.196569 -0.0817156 0.132521 1.56073 0.112113 0.736922 -0.0163867 0.48466 -1.87527 1.39017 -0.984488 2.4788 -0.646721 -13.0157 3.6438 -4.42163 2.75547 -2.4434 9.42244 4.79324 1.59512 4.78315 0.902272 4.54563 -0.40978 2.1936 -0.116964 -0.696889 -0.135172 1.19036 50.3747 2.42266 21.4659 0.91031 -0.33952 0.885524 10.2947 57.1009 -28.138 26.3916 -9.96828 -50.2077 -9.61799 13.6624 -367.966 67.0484 -124.356 18.7686 50.5785 21.4187 -42.6322 51.949 278.36 0.207412 0.156166 1.31402 -0.383141 0.73264 -1.45042 3.60373 -0.248837 1.48601 -0.146593 0.963901 6.52245 0.448754 2.44923 0.60784 1.86223 -56.0115 -1.23377 -18.842 -0.0808994 -11.3398 -15.0623 5.11507 -8.37247 4.34316 -5.80413 -49.9545 0.2295 -13.4807 -0.556569 -6.62764 46.9605 -2.09527 18.1706 -0.777477 -1.18574 -0.722937 7.75056 204.313 9.45141 73.9084 3.16437 12.7658 3.27022 28.3817 1790.66 30.8253 601.006 8.50102 7.11636 9.63415 203.248 -444.108 95.8146 -215.12 29.7392 81.8201 31.1092 -119.125 543.951 2063.84 -0.0174906 -0.0157879 -0.126297 0.240057 -0.0717803 0.0485614 -0.310888 0.124986 -0.10014 0.379155 -0.0407424 -0.678301 0.0639184 -0.197119 1.13696 -0.0710477 4.75879 -0.419639 1.64015 -1.26929 0.859438 9.14074 -3.87533 3.14866 -2.32509 1.71279 5.03458 3.76747 1.81916 3.61368 0.974451 -4.14441 1.10904 -1.35283 0.389409 3.3626 0.370227 -0.42217 -21.8566 1.37234 -6.66772 0.489619 24.4124 0.391797 -1.77968 -134.481 7.7865 -45.9807 2.68995 23.6706 2.51876 -15.9906 261.042 -72.6961 89.0855 -25.379 -43.3814 -24.9453 31.1936 -49.11 -197.038 1.11333 -2.21149 -0.416738 1.29707 2.84191 3.26668 19.7183 1.49155 7.40173 1.63379 4.96326 -92.7075 1.61778 -29.6187 0.939534 -17.6716 17.1515 -1.10091 6.55699 -1.16255 3.27548 49.7369 9.29466 20.991 7.49248 14.7246 -188.35 5.81463 -60.2206 4.83786 -35.5075 261.923 13.6505 94.8881 5.22508 15.1265 5.33331 36.8277 -2914.78 33.3431 -945.576 10.3305 18.6277 10.3745 -297.84 -529.422 21.5444 -193.995 6.98675 22.6754 6.95633 -76.2747 1430.39 193.99 564.207 80.2911 155.842 78.6761 250.581 3092.61 1392.88 -0.00124019 -0.00342742 0.00563069 0.00114409 -0.0246019 0.00925568 -0.0213492 0.10235 -0.00570464 0.156717 -0.00158361 -0.142838 -0.133572 -0.0499382 0.139181 -0.0345106 -0.246459 -1.42048 -0.0938623 -1.5706 -0.0794896 0.0437764 4.31185 0.00929816 3.37873 0.0284764 1.6468 -0.0965828 0.580358 0.0388091 0.351278 -0.275637 0.880507 -0.0800427 0.321861 1.34833 0.332097 -0.0184051 -4.46457 -2.78468 -1.53737 -0.872606 2.89867 -0.856264 -0.545278 8.09074 31.1081 2.95918 9.07508 34.3914 9.06055 1.1618 1.25626 82.5053 0.319128 29.8826 64.6491 30.1112 0.0372359 -3.16331 -19.852 -0.214056 -0.291586 -1.22166 1.99373 1.93022 -0.890468 -3.53776 0.00955226 -1.2133 0.143914 -0.744951 -12.5213 -0.156324 -4.30458 0.466643 -2.62565 54.069 1.00444 18.4436 0.955502 10.9004 71.9797 -2.97538 24.4314 -0.453228 15.3735 -135.652 -0.872663 -44.4433 3.69607 -26.8094 -43.8521 0.075375 -14.904 0.0243377 1.15086 0.0261258 -5.15075 -403.268 -3.37396 -137.246 -1.14666 9.86647 -1.09242 -47.6005 -1794.76 -23.7305 -607.784 -7.99656 -23.3528 -7.88241 -208.906 1949.02 -44.4932 658.136 -14.5896 1.04253 -15.6535 224.968 -483.17 -2485.97 -0.00424597 -0.00748562 -0.00660557 0.0699949 -0.00171428 -0.0687373 -0.0766052 -0.0538464 -0.00900527 -0.0890916 -0.00715403 -0.317516 0.309831 -0.0906107 0.280944 -0.00471708 0.250788 0.967795 0.0731531 1.97456 0.165969 2.67651 2.71164 0.549631 1.28859 0.183736 0.117152 -0.910611 -0.173717 0.346259 -0.0743284 -1.03657 -0.486735 -0.197376 -0.190936 -0.805281 -0.159668 0.0410614 -10.101 6.56836 -3.04479 2.28724 5.95519 2.28167 -0.794048 -7.14111 -18.3878 -2.19284 -6.09052 -37.5004 -6.70516 -0.592343 76.7594 52.29 19.129 18.1416 24.9616 17.4217 1.65848 -12.4678 -60.2953 -0.271292 -0.309245 -1.78942 1.50461 2.73433 -0.453226 -4.76079 0.268359 -1.63193 0.26672 -0.963409 -13.0057 -0.0146995 -4.44361 0.51257 -2.70464 72.8331 3.08845 25.346 1.66659 15.2198 61.8139 -1.86855 20.469 -0.721485 13.065 -178.322 2.1419 -60.3832 2.19294 -37.344 -62.6589 2.24253 -21.3103 0.810405 2.17198 0.752343 -7.41453 -410.226 -0.309851 -139.163 -0.103492 10.649 -0.154196 -47.8572 -2223.35 -68.5117 -763.496 -24.7068 -39.7345 -22.7687 -269.793 1904.62 -27.8649 635.242 -12.5063 -6.09057 -9.77256 211.222 -733.049 -3106.41 0.00155645 0.00461527 -0.022364 -0.0434706 0.381901 -0.179904 0.0262822 -0.0241648 0.0084829 -0.0731365 0.0137498 0.199409 0.0338833 0.0664525 -0.205989 0.0957159 0.946172 1.39866 0.357895 2.08289 0.205927 -1.48927 -2.00535 -0.493654 -0.222463 -0.435592 -27.59 1.00738 -8.15301 -0.775488 -4.77992 0.332851 -0.203951 0.108714 -0.0666841 -0.617291 -0.0721056 0.0344443 6.46179 0.732578 2.15477 0.214429 -4.44868 0.223465 0.71605 -30.0229 -29.6183 -10.9123 -9.98272 -44.1149 -9.72613 -4.26292 -38.2659 -34.4752 -12.7393 -12.1259 -3.93221 -11.8358 -4.23527 3.74701 26.4805 -7 0.467764 0.08042 2.8843 1.38669 -0.626664 -2.50578 8.29438 0.285913 2.7588 0.196111 1.63714 3.47366 0.180947 1.43892 0.0980219 0.883709 -108.263 4.33754 -37.2412 2.6873 -21.7406 53.4267 -1.14253 14.9195 -0.0989172 8.32795 45.1788 0.480043 13.6142 0.604221 7.75698 110.307 2.64045 36.7503 0.902388 1.86271 0.892278 12.2548 112.531 3.92539 43.5961 1.40974 2.14775 1.40624 18.6364 3047.76 -72.0111 1039.14 -28.2044 -40.2181 -24.5708 361.452 1543.83 -17.4902 461.009 -7.24747 3.95615 -8.41389 117.79 1303.97 4141.8 -0.265778 2.03424 5.79863 5.93992 2.19596 -12.4581 -4.73803 -0.762232 -2.40906 -0.855923 -2.11894 85.4874 -1.56581 26.5372 -0.55314 14.6677 -232.4 12.4853 -76.1222 11.4064 -42.6738 225.884 -7.98834 64.5278 -1.28283 35.8596 -147.661 -6.53154 -61.2736 -5.07951 -42.0492 -63.3488 -6.90658 -28.5723 -2.9602 -7.79027 -3.20642 -14.6653 2694.41 -32.05 857.636 -9.82462 -10.6054 -10.1306 258.744 6985.68 -226.869 2303.06 -79.2637 -208.246 -75.7133 751.136 6442.48 -97.206 1951.62 -89.614 16.1233 -70.6596 510.355 -752.881 4700.15 0.786368 -0.772068 2.50328 3.46663 2.27909 -2.29712 14.2776 0.511173 4.86901 0.379769 3.02597 -33.3173 -0.0975857 -10.9474 -0.314652 -6.95498 -88.6977 4.98474 -29.0619 3.8034 -15.4671 133.23 11.8809 43.6272 8.99861 26.1019 -164.474 -9.0833 -55.5457 -5.44983 -34.1189 194.421 4.93854 65.827 1.59906 3.68071 1.66778 22.6245 -1078.32 -2.22047 -356.09 -0.632727 -6.98443 -0.722151 -116.423 2357.1 -74.646 777.393 -25.2462 -58.8747 -24.8225 253.4 3840.24 241.777 1266.4 88.2976 187.938 84.2174 413.275 2353.32 3901.19 0.0417042 0.0389656 0.304498 -0.629787 0.165775 -0.0848332 0.696451 0.0445801 0.251562 0.0943886 0.113692 1.67399 0.216121 0.701431 0.438501 0.328015 -13.2164 -0.106225 -4.37425 -0.038711 -2.48672 -22.8401 0.0110985 -7.54505 -0.396905 -3.96597 -11.3972 1.72049 -4.2138 1.64445 -3.06786 8.72293 0.373823 3.07112 0.121653 0.797207 0.121833 1.13368 53.937 4.64463 21.0667 1.50765 9.44165 1.58412 9.11936 430.234 2.63871 142.894 0.944655 1.30164 0.962525 47.3122 -621.245 -1.32829 -206.545 -1.47664 -8.64545 -0.62519 -68.6521 97.114 438.059 0.159811 0.215991 0.838157 -1.58098 0.435785 -0.31079 2.71896 -0.0628145 0.95426 -0.0763903 0.55997 9.31689 0.0515014 3.47497 -0.081937 2.16526 -34.8805 -1.50977 -11.024 -1.1782 -5.89985 -57.0763 6.43494 -19.7764 3.4996 -12.1321 -30.8506 1.17286 -11.9283 0.146108 -7.37609 34.6944 -0.529368 11.9789 -0.174697 -0.626112 -0.17795 4.26182 301.417 1.11978 108.471 0.393338 -1.68708 0.374505 41.4017 1088.69 33.1083 351.066 11.77 26.5243 11.2869 109.439 -1545.42 108.401 -529.167 34.913 57.6369 35.7585 -185.545 393.517 1939 -0.0208956 -0.0156893 -0.154068 0.22534 -0.108595 0.0970994 -0.371508 0.088062 -0.0736746 0.0495357 -0.0329442 -0.676854 0.323854 -0.161763 0.229358 -0.0901663 5.7583 -0.138197 2.24654 0.170783 1.1585 8.48863 1.93951 2.24864 0.826484 0.966554 7.77938 -2.37914 2.65929 -1.35842 1.09499 -4.95386 0.777202 -1.20798 0.298006 0.434851 0.280031 -0.09172 -21.9003 6.98277 -5.92603 2.45051 4.94191 2.32276 -1.02921 -161.413 1.98717 -60.0283 0.677435 -3.64865 0.494364 -24.1801 239.827 37.2218 69.0603 12.0484 16.5367 12.3179 15.7331 -58.7173 -226.349 0.446698 0.0541518 2.6047 1.32608 0.213905 -2.5189 7.85109 -0.174504 2.69098 0.15569 1.62587 2.3471 -0.0624776 1.22918 0.517523 0.616284 -99.5496 -4.30325 -32.766 -1.60155 -18.0289 47.3646 0.658468 15.3089 1.04648 8.4217 -15.6834 -1.82402 -5.13007 -0.4893 -3.43745 103.492 -1.4512 35.1811 -0.546718 1.49879 -0.535169 12.2015 76.2977 -1.34643 35.128 -0.502917 11.2471 -0.551887 18.3619 2853.53 88.0912 944.871 29.1886 35.0873 28.5978 309.549 1268.82 13.9336 414.7 2.78286 21.3035 4.45775 132.72 1212.64 3868.55 0.00197506 0.00487042 -0.00176911 -0.0642937 0.260956 -0.115452 0.0338576 0.0582069 0.0166693 0.0722717 0.0222355 0.2096 0.197656 0.0866772 0.294484 0.118281 0.0718245 -0.811085 -0.0809588 -0.587717 -0.160336 -2.42353 0.772471 -0.808854 1.2094 -0.567476 -19 0.104708 -6.32789 -0.0158571 -4.23389 0.435303 0.499119 0.191597 0.168721 0.619796 0.171987 0.0978939 6.76513 4.25446 2.61837 1.43665 6.33834 1.45139 1.13295 -2.18701 16.4615 1.39804 5.28554 11.9262 5.34902 1.77679 -68.5155 14.256 -22.8827 4.14156 22.5416 4.70547 -7.65805 4.97479 31.0749 -0.339474 -0.256753 -2.20852 0.326382 1.25358 1.08125 -5.89828 0.0846284 -1.84814 -0.0751111 -1.04437 -10.7236 -0.395871 -3.49335 -0.163127 -2.04052 94.1407 0.397246 31.0025 -0.029967 18.2974 12.831 1.18799 3.45649 0.303176 2.13106 -85.4742 -2.21616 -30.3569 -0.959195 -20.1796 -76.8609 0.626411 -24.6665 0.394649 -0.796177 0.269576 -7.60806 -335.91 -8.39863 -110.373 -3.00086 -3.5254 -2.89008 -35.5442 -3009.64 -16.08 -995.94 -0.917865 -8.42409 -4.42986 -327.556 378.318 27.3803 111.001 12.083 8.98417 10.4215 25.8394 -890.294 -3381.56 0.104389 0.0662947 0.92647 0.784129 -0.880788 -1.05081 1.85546 0.252041 0.630996 0.0301222 0.339936 2.84825 0.63055 0.97974 0.123505 0.538009 -34.9089 1.06211 -11.3764 0.577472 -7.74542 29.8576 0.24143 10.4939 3.93965 5.97217 61.7775 -7.20192 21.0552 -4.35366 12.138 24.7349 2.2504 8.37035 0.791222 0.309798 0.804238 2.8682 91.7777 13.5484 31.264 4.57931 2.70111 4.69701 10.8536 986.51 -19.1343 324.956 -6.14392 -9.10132 -5.58696 104.98 852.676 8.14103 294.97 8.83352 77.8979 4.24294 105.678 293.101 1081.19 -1.52727 3.08761 0.486449 -2.02123 -2.53213 -4.99055 -27.0494 -1.91875 -9.39675 -1.85162 -6.41831 129.435 -1.96739 42.2968 -0.992097 25.3354 -20.0205 2.84288 -6.95674 2.46364 -4.01914 -77.5052 -14.5722 -30.4772 -10.944 -21.5285 167.82 -3.38771 49.6344 -2.92478 29.1466 -359.305 -17.5979 -123.464 -6.57092 -17.3003 -6.65809 -43.4818 4069.52 -40.4468 1339.97 -12.6528 -19.3075 -12.7448 435.935 617.982 -57.2053 212.101 -17.2091 -49.2409 -18.3053 74.8994 -2228.99 -303.988 -836.39 -135.576 -228.823 -125.848 -344.873 -4242.43 -1733.58 -0.00419803 -0.00689909 -0.00904882 0.0800638 -0.0168077 -0.0696005 -0.0722671 -0.0503386 -0.0270586 -0.0594359 -0.0165701 -0.287519 0.514587 -0.101698 0.416608 -0.0609762 0.396072 0.431416 0.106347 0.982732 0.0495319 3.06348 2.02185 1.08 1.46014 0.704782 1.12507 -9.60859 0.251912 -5.56747 0.112679 -0.933033 -0.434779 -0.337637 -0.188811 -0.513501 -0.193026 -0.131639 -8.98676 10.7199 -3.1191 3.43213 8.67803 3.60934 -1.12341 -13.0022 -9.47474 -3.78178 -2.44985 -21.5367 -3.03261 -0.880993 87.9133 39.5994 30.546 15.9142 28.5634 14.0267 11.0492 -10.7078 -52.6792 -0.155227 -0.215577 -0.784732 1.63894 -0.481935 0.244874 -2.56548 0.0254517 -0.810488 0.0477089 -0.423831 -9.2573 -0.0927889 -2.87284 0.0613317 -1.44534 34.7312 1.03188 11.0831 1.01749 6.30055 59.171 -6.31969 20.3649 -2.46796 12.5157 33.8694 -2.85726 12.593 -1.45958 8.18795 -31.8003 0.207741 -10.2348 0.0691688 0.366409 0.077313 -3.16346 -298.146 -2.00523 -94.8208 -0.68145 1.20386 -0.62672 -28.5502 -1152.87 -23.8003 -373.5 -8.03711 -23.9349 -8.09973 -117.357 1602.19 -106.503 546.094 -33.5781 -36.9678 -35.8537 189.787 -350.381 -1814.86 0.0342593 0.0604391 0.0475947 -0.555567 0.0564635 0.542288 0.618101 0.0453904 0.197685 0.10604 0.114186 2.56364 0.428998 0.884057 0.575256 0.549511 -1.80699 -1.15326 -0.495655 -1.76848 -0.114529 -21.2441 0.00336855 -7.06206 0.509188 -4.43464 -3.85866 -1.95253 -0.928001 -4.01151 -0.536671 8.36376 0.417455 2.72039 0.116601 0.969434 0.10802 0.861241 81.5559 9.11989 27.8172 3.07458 12.2259 3.1189 9.69155 51.4534 22.0077 15.2033 8.20345 33.6942 8.67927 3.77575 -609.259 -3.46971 -203.444 0.75675 7.15854 -0.792374 -67.9278 100.598 486.641 -0.262501 -0.309927 -1.62703 1.5802 1.97843 -0.386152 -4.60652 0.228289 -1.39952 0.018841 -0.806555 -13.0343 -0.0141011 -4.03387 -0.392984 -2.3268 66.2236 3.22027 22.0392 2.00941 13.0426 64.9193 -2.28375 20.7548 -1.80098 12.6377 -129.025 -4.18503 -44.989 -3.9388 -29.1659 -60.6284 1.89458 -19.0445 0.676329 0.00246946 0.673689 -5.54516 -411.131 -0.29727 -130.648 -0.0989285 -8.39335 -0.146268 -38.9649 -2021.58 -70.681 -673.722 -25.903 -46.1835 -24.0442 -224.528 2000.3 -35.8654 651.902 -13.7176 -27.8264 -11.3665 207.537 -709.295 -3040.41 0.00081548 0.00241061 -0.0116378 -0.0227041 0.1989 -0.0935922 0.0137702 0.0187785 0.00447766 0.00997635 0.00581109 0.104154 0.170294 0.040899 0.156788 0.0482563 0.49237 -0.00088304 0.187648 0.456417 0.102236 -0.777824 -1.28115 -0.252656 -0.312913 -0.223479 -14.3693 -0.711143 -5.26215 -0.466161 -3.578 0.174392 0.158585 0.0572392 0.0524466 0.0843352 0.0522393 0.0187377 3.37507 3.67921 1.25919 1.21641 3.38781 1.24448 0.515085 -15.6233 0.00250086 -5.70828 0.112247 -9.68293 0.123766 -2.22785 -19.9857 -22.0106 -6.56496 -7.58487 -5.42354 -7.51295 -2.11763 1.96319 13.851 -8 0.650386 -0.170817 3.97733 5.46557 -1.09449 -5.167 11.5326 0.733209 4.11863 0.534959 2.40129 -7.37829 0.784163 -2.53003 0.579789 -1.43326 -149.29 5.04634 -46.4861 4.77059 -28.5584 210.578 -1.99294 74.0539 -3.66685 46.9764 78.9065 -0.619676 25.9312 -1.33198 15.3841 153.372 6.64738 53.605 2.34546 4.91534 2.3321 19.5666 -239.024 16.8984 -81.2341 5.82873 12.4564 5.84025 -28.1453 4202.74 -81.7534 1341.57 -29.8044 -75.445 -24.7091 408.628 6084.9 -20.5788 2110.81 -10.446 -47.5349 -7.51897 762.658 1813.06 4799.2 0.559422 -0.539294 1.72826 2.32266 2.62432 -2.06794 9.97284 0.512374 3.52647 0.619394 2.40077 -22.6634 0.0655749 -7.04573 -0.00807513 -3.68555 -69.266 5.76735 -23.4427 4.74036 -12.6805 88.3266 9.80791 27.6282 6.7382 18.3481 -176.465 -1.0108 -59.069 -1.40448 -35.7036 133.34 4.80366 46.3759 1.63331 5.85983 1.67636 16.5605 -714.312 1.15226 -227.587 0.25242 -0.439371 0.428504 -69.001 2082.05 -108.621 701.541 -35.1702 -88.9342 -35.5191 238.675 2519.18 207.872 808.695 64.5422 143.963 64.3789 246.934 1584.7 2602.49 1.37188 -2.49416 2.57622 14.4175 15.2492 -10.1316 24.9084 1.88418 8.46906 1.37717 5.38909 -107.631 -0.237499 -35.255 -0.235692 -21.0665 -91.2825 21.405 -29.8414 13.066 -18.4836 554.094 39.7787 186.978 25.5746 113.682 -1100.48 -3.83356 -360.507 -2.66567 -215.244 339.184 17.6248 114.611 5.49849 12.9089 5.8661 39.2251 -3483.49 -5.4956 -1147.97 -1.86757 -5.7163 -1.75452 -373.947 2425.78 -365.154 798.853 -128.214 -222.726 -124.247 259.846 15971.3 820.422 5373.25 286.737 553.912 277.053 1825.24 4105.56 2725.94 -0.374761 -0.251774 -2.66651 -0.00679301 2.73292 1.17071 -6.25843 -0.0187048 -2.0566 0.00583824 -1.21364 -10.8164 -0.22796 -3.38498 0.091411 -1.93406 115.737 1.31521 39.7996 0.624358 23.7359 -0.246358 2.25854 0.192631 1.73236 0.582167 -187.891 4.5448 -61.8008 4.95181 -36.736 -78.3858 -0.170421 -25.8944 -0.028729 -0.0327805 -0.0533004 -8.47689 -348.511 -4.9114 -111.477 -1.6615 1.81819 -1.69122 -34.0036 -3767.59 -31.4624 -1283.75 -11.1129 -17.5915 -9.37189 -445.586 -6.70088 40.938 2.7409 14.7661 31.3976 13.0134 4.27494 -872.684 -3641.81 0.0190649 0.0331663 0.0389811 -0.328941 -0.0467238 0.319502 0.324361 -0.0312561 0.106891 -0.0379796 0.0706746 1.43065 0.176519 0.492929 0.19906 0.316595 -1.62223 1.58316 -0.620352 2.59159 -0.410443 -11.8754 2.35785 -3.46118 1.7156 -2.11737 3.30773 10.8001 0.408383 8.75818 -0.00812322 4.1389 -0.265295 1.36992 -0.0952243 -0.320254 -0.0898666 0.450534 46.2839 3.80852 15.779 1.32014 4.3056 1.31985 5.49693 50.6328 -32.8635 18.5674 -11.0392 -53.832 -11.1914 7.26367 -321.543 40.9479 -98.3027 15.9406 29.8168 14.1705 -26.9945 46.945 254.413 0.603197 -0.674631 1.56467 2.37423 2.78549 -1.69672 10.7244 0.354375 4.07638 0.298128 2.7226 -29.1044 -0.57501 -9.33985 -0.14163 -5.17617 -58.4795 1.32354 -18.1708 1.37818 -9.68274 89.4381 0.312143 31.7889 4.30392 20.8392 -199.543 -2.10543 -66.5589 0.664211 -40.6211 143.004 3.313 52.2022 1.23563 2.80909 1.25386 20.48 -941.701 -12.5309 -306.244 -4.2649 -3.29115 -4.13947 -97.0506 1639.26 -18.6872 522.836 -4.46739 -21.1124 -5.45526 158.613 2526.87 13.1569 880.137 -1.6348 91.2825 4.54225 319.207 1695 2689.98 -0.0231309 -0.0201095 -0.168471 0.302739 -0.10115 0.0743657 -0.406545 0.104914 -0.172481 0.295344 -0.0812249 -0.871605 0.189531 -0.443234 1.12709 -0.219214 6.43884 -0.3689 2.10541 -0.425793 1.18094 10.8131 -3.12039 3.58171 -2.17897 2.08779 7.41631 4.94123 2.03355 4.23898 1.22978 -5.35903 0.917711 -2.11295 0.298825 2.58869 0.323382 -0.921481 -28.3335 4.10462 -12.7583 1.30897 24.4139 1.44848 -6.49171 -184.566 6.67067 -60.8487 2.47309 7.84682 2.68955 -19.7487 289.665 -55.2302 96.2232 -18.1551 -38.317 -18.4916 31.7613 -62.793 -258.247 -0.465062 -0.0316135 -2.73012 -1.50867 -0.0864557 2.6564 -7.97234 -0.133702 -2.60899 -0.00354455 -1.62566 -1.36049 -0.115098 0.185454 0.126628 0.456172 110.84 0.760758 34.103 1.93684 18.2989 -56.8687 6.88119 -19.6686 2.56692 -11.5813 6.29479 1.72099 2.71454 2.24647 2.56566 -102.499 -1.19615 -33.8345 -0.441799 -0.109673 -0.351986 -11.0567 -43.9119 -2.48559 -0.898971 -0.765111 2.71333 -0.58478 9.01113 -3375.02 -20.2781 -1070.96 -6.49466 -45.8631 -4.92549 -322.901 -1607.73 122.581 -549.928 40.3099 42.4607 43.2359 -192.803 -1171.4 -3791.21 0.0256238 0.0479221 0.0235085 -0.379572 0.0279051 0.400598 0.445208 -0.0387438 0.16051 -0.108391 0.129024 2.00151 0.597012 0.674176 0.509585 0.413681 -1.00207 0.726166 -0.466885 2.32962 -0.503789 -14.9221 3.03511 -5.01793 1.89602 -2.97606 -1.90269 -4.18658 0.385466 -2.25156 0.863513 5.80154 -0.328371 2.04438 -0.142502 -0.930787 -0.139667 0.751361 62.6965 12.492 21.0634 4.19248 10.6639 4.1924 7.16203 32.0358 -15.3958 13.5186 -4.89066 -49.5549 -4.67205 6.40733 -439.971 54.9741 -148.711 19.9589 33.7512 18.6037 -50.3094 67.2002 345.211 0.440186 -0.18005 2.03415 1.79453 1.88475 -2.6415 7.8241 0.31901 2.84093 0.399797 1.85505 -7.73557 0.0364679 -1.79718 0.120337 -0.534367 -76.6456 3.39284 -26.1549 2.86087 -14.9425 68.3311 7.97486 21.6982 3.22372 13.7052 -132.194 1.7516 -43.1014 -0.776258 -25.275 104.302 2.8792 36.8971 1.04916 3.73061 1.02308 13.7176 -249.26 0.775054 -66.3564 0.282211 2.45464 0.265811 -11.1304 2165.97 -61.9975 735.645 -20.9109 -49.994 -20.8022 255.115 1951.4 159.943 630.932 56.2033 67.9942 52.2033 196.914 1235.95 2999.55 -1.75474e-05 -1.49746e-05 -0.000130483 0.000254357 -9.36081e-05 5.79205e-05 -0.000310782 0.217459 0.0045373 0.480463 -0.0757675 -0.00062775 -0.00686256 -0.0302194 0.6833 -0.0851592 0.00537023 -0.559206 0.12489 -1.08844 0.363449 0.00975346 -4.73208 -0.401258 -4.23947 -0.039106 0.00620397 7.3165 -0.645014 5.80595 -0.66624 -0.0041282 1.9257 0.0397176 0.643655 4.25473 0.740751 0.0525353 -0.0197368 -0.143846 -0.635611 0.00971827 14.3223 0.0721974 -0.657853 -0.165765 11.5071 -2.58851 3.9446 22.3977 3.61614 -2.61576 0.280502 -90.7241 -7.66151 -31.8984 -81.2801 -32.5437 -8.12365 -0.0487431 -0.185767 -0.228256 -0.295463 -1.41354 1.86473 2.5671 -0.841545 -3.92932 0.116817 -1.13791 0.0693494 -0.643034 -12.3134 -0.393472 -3.67258 0.0053511 -2.23988 61.8714 0.41607 22.0333 -0.0141291 13.3664 71.3502 -0.655529 22.8847 1.2983 14.4459 -171.837 -2.66914 -56.7178 -1.45108 -33.4094 -50.7311 0.923796 -15.489 0.437077 0.492427 0.370193 -4.22415 -384.871 -8.31727 -119.353 -2.74594 -0.0182718 -2.72783 -33.6701 -2031.11 -14.2708 -709.391 -5.96943 -4.26423 -5.35716 -258.56 2047.55 8.84854 668.024 -7.57111 39.4827 -0.950295 212.543 -582.207 -2618.35 0.00340098 0.00881324 -0.0358341 -0.0848321 0.648721 -0.291103 0.0562089 0.00042449 0.0162582 -0.0362003 0.00634985 0.378459 0.141153 0.119928 -0.0451578 0.071313 1.58597 0.947288 0.538314 1.63909 0.420903 -3.0627 -1.72278 -1.03514 0.92962 -0.8677 -45.5908 1.00485 -16.2596 -0.691992 -10.4896 0.696735 0.00356441 0.211851 0.000206141 -0.298536 -0.00111294 0.0573422 12.1888 3.03122 3.92972 1.00902 -0.964966 1.00946 1.22226 -52.6447 -21.0069 -17.7684 -6.88087 -36.3366 -6.79251 -6.09427 -82.9298 -31.4911 -27.9239 -10.8583 16.3886 -10.7005 -9.49084 7.67674 51.7566 0.467401 -0.149428 2.27638 1.87945 1.59979 -2.76904 8.43279 0.0162479 3.0411 0.293835 1.82839 -6.33827 0.135895 -1.69831 0.34303 -0.821029 -86.4254 1.3427 -27.9336 1.96212 -15.547 71.8677 0.076215 20.9934 1.99973 12.1058 -109.328 0.192055 -36.5979 -0.134157 -22.0099 114.107 0.255601 40.2184 -0.101142 2.826 0.0692574 14.925 -201.637 2.82892 -58.4375 1.11028 7.21178 1.10334 -13.6731 2460.93 -19.9731 807.396 -9.14349 -31.3666 -9.16756 259.48 2061.09 13.4129 632.849 -2.63938 46.9506 1.73242 173.705 1372.47 3277.25 0.000523924 0.00123278 -0.000833729 -0.0102817 0.0405544 -0.0176209 0.00919412 0.0947784 0.0108747 0.156232 0.0314111 0.0518462 0.0357376 -0.0330993 0.323484 -0.0578852 0.0339346 -1.00997 0.0556478 -1.21666 -0.202723 -0.4224 2.09189 -0.393206 2.2176 -0.0741794 -2.64479 0.133642 1.73751 0.265039 2.41373 0.121008 0.83183 0.10892 0.282158 1.37115 0.308967 0.0815825 1.63534 0.751497 -0.513747 0.237284 6.80276 0.297191 -0.839475 -1.03591 20.5514 -1.24789 6.6716 24.7576 6.93488 -1.03831 -13.0151 42.8985 -9.54469 16.4229 45.4931 15.9487 -6.8536 1.41568 8.05701 -0.306096 -0.272095 -2.05162 0.73238 1.66654 0.739188 -5.16872 -0.0313045 -1.57794 0.03885 -1.0207 -11.7562 -0.298337 -3.27155 0.0493503 -2.03173 86.7994 2.41682 29.4987 2.49277 16.6857 25.0908 -2.24324 8.84095 -0.59788 5.53912 -120.398 0.668729 -39.6758 1.71911 -23.5403 -65.4592 -0.278457 -20.6173 -0.101106 0.288624 -0.0846323 -6.05565 -380.958 -6.47987 -113.076 -2.18583 0.986973 -2.09484 -28.272 -2754.22 -53.9773 -930.544 -17.9313 -57.654 -18.0778 -318.647 644.693 -36.3309 223.604 -11.6352 -8.19434 -12.1405 79.9184 -736.895 -3250.26 -9 -0.0741862 0.00899981 -0.467808 0.0433111 -0.614754 0.601781 -1.31547 -0.185995 -0.449672 -0.258069 -0.148429 0.388738 0.0378927 0.120741 -0.0847296 0.374971 17.5593 -1.00826 6.4724 -0.370269 4.24392 1.6687 3.04407 0.490898 2.3838 0.0436587 44.3201 0.755641 15.2396 -0.863811 9.6856 -17.4944 -1.66577 -5.93607 -0.576677 -2.3077 -0.595008 -2.05157 12.5934 0.820324 4.00875 0.300932 -1.82646 0.346674 1.20199 -494.32 17.3989 -176.651 5.20442 5.29209 4.70495 -66.9483 48.2189 58.7824 14.8787 18.796 46.1049 20.5914 4.33432 -206.807 -583.017 -0.801945 0.791589 -2.56361 -3.56217 -2.21971 2.31718 -14.2963 -0.710713 -4.73651 -0.606665 -2.88688 33.266 0.272275 11.5981 0.778895 7.46121 102.746 -6.01935 34.3761 -4.72506 18.4063 -135.463 -13.1867 -41.5166 -9.53754 -27.5075 149.258 1.60238 50.8845 1.52027 31.7613 -191.146 -6.67413 -63.6396 -2.16749 -5.89328 -2.27055 -21.0329 1048.49 6.05224 360.455 2.13159 16.7621 2.14477 127.448 -3088.41 110.31 -1032.66 33.8803 85.6988 35.4773 -345.877 -3863.56 -283.527 -1223.99 -91.3135 -205.645 -89.3436 -362.127 -2271.71 -3668.97 0.320304 0.00730243 1.44208 2.14761 -1.06674 -0.558439 5.81555 0.372762 1.90071 0.0818252 1.16981 0.315125 -0.132693 0.701855 -0.159099 0.802813 -51.0966 1.04031 -16.8334 0.326092 -11.2296 82.5374 -16.0082 30.5364 -1.43016 19.2818 76.9832 -2.69567 33.7997 0.16917 23.4839 79.1918 3.50538 26.0634 1.08734 0.837769 1.11757 8.46745 10.199 -2.86199 16.2776 -1.04477 -3.43098 -0.892234 13.9599 1357.86 -10.5583 449.459 -12.484 -0.87616 -6.65139 147.705 2379.07 -299.269 851.978 -102.36 -18.1767 -95.6297 324.732 958.556 2733.42 -0.288581 -0.22877 -1.80043 0.444953 0.182086 1.22082 -4.81924 0.026648 -1.68674 -0.0541722 -0.966829 -9.82814 -0.110881 -3.65891 -0.102257 -2.0678 78.1457 2.29119 26.4591 1.10745 15.7563 16.1368 -1.92941 6.4746 -1.83759 5.17753 -12.5186 0.941495 -6.05847 0.450822 -3.25397 -60.3602 0.211545 -20.8004 0.0819795 -0.515112 0.0729333 -7.38039 -316.668 -2.39515 -113.82 -0.817146 -2.32858 -0.868856 -43.4746 -2543.88 -51.6948 -857.815 -17.8015 -26.7628 -16.7669 -291.826 438.918 -33.9057 166.67 -12.0345 -32.2982 -11.0679 69.1091 -672.002 -2908.85 0.0578192 0.0990099 0.105173 -1.01298 0.106452 0.928875 0.983711 0.0455106 0.34279 0.151298 0.201706 4.27086 0.0703953 1.50867 0.643307 0.888708 -4.37687 -0.761411 -1.5745 -1.13455 -0.80186 -36.5705 -1.25758 -11.945 -0.796738 -7.4111 -7.53607 1.52481 -3.00761 2.74222 -2.00897 12.5523 0.388951 4.31301 0.12733 1.29564 0.135246 1.5259 138.17 1.5224 47.9056 0.525053 13.9114 0.554153 17.2243 136.61 16.0558 48.0307 5.65459 23.8596 5.65158 17.5793 -990.197 -27.6695 -325.944 -9.43951 -17.9277 -9.45527 -105.955 142.373 766.655 0.796976 -0.897208 2.114 3.25755 2.69335 -1.78153 14.1697 0.790477 5.08849 0.511437 3.18402 -38.7067 -0.614298 -13.1756 -0.344803 -8.10487 -79.011 5.42697 -24.946 3.12269 -12.7726 122.713 -1.96508 43.6535 4.43923 28.5893 -192.942 -2.28612 -66.2341 0.532123 -41.2938 188.944 7.24206 66.3283 2.63311 4.75636 2.58045 24.4203 -1252.39 -13.4204 -423.553 -4.63377 -7.75161 -4.59784 -145.081 2214.78 -93.2474 713.792 -28.1705 -52.083 -29.5935 222.558 3466.98 -27.0275 1208.3 -14.1547 97.6325 -8.87473 438.407 2239.53 3534.21 0.141544 0.0857766 1.24461 1.07777 -1.14932 -1.4258 2.48775 0.546647 0.861956 0.139363 0.487401 3.71781 0.869881 1.25287 0.119383 0.730699 -47.5681 6.63249 -16.4225 2.56556 -11.0723 38.4955 -0.828875 12.7991 -0.518451 7.54129 84.2679 21.2727 28.2025 10.2867 16.322 32.7932 4.82998 11.2292 1.68175 1.26609 1.64253 3.94287 120.856 18.8636 40.5997 6.52604 2.6373 6.32232 13.7493 1363.51 -123.945 466.125 -42.1481 -46.8851 -42.0359 162.775 1031.23 -13.0357 343.418 -5.12762 -7.13393 -4.99047 114.023 384.245 1455.5 0.437299 0.0347994 2.53863 1.35004 0.431269 -2.60788 7.49641 0.255365 2.80343 0.0828696 1.87092 1.4976 0.271596 1.12328 0.161351 0.925534 -103.066 1.71546 -31.7624 -0.564005 -16.9782 50.8891 -7.3007 17.5334 -2.55523 10.8831 -31.4004 0.743673 -10.3126 -0.147899 -5.87433 96.3805 2.23596 34.8162 0.802055 0.784855 0.799599 13.4122 48.3372 5.85394 29.5525 2.16643 3.48443 2.19281 18.7711 3138.3 -30.3272 996.89 -11.0995 17.536 -12.2872 300.87 1438.68 -131.235 490.84 -41.4696 -42.8627 -44.3849 171.175 1101.47 3580.92 -0.0135057 -0.034311 0.0495476 0.289489 -1.63668 0.773624 -0.234658 -0.0751963 -0.118038 -0.124156 -0.0898322 -1.43303 0.163777 -0.653279 -0.00485604 -0.54517 -2.11202 1.82712 -0.488601 2.39869 -0.362701 11.3806 -3.13795 3.52159 -2.11406 2.5578 111.596 0.261263 37.3147 -0.106578 22.8972 -3.05784 -0.657587 -1.36802 -0.212031 -1.08431 -0.249616 -0.682412 -44.8891 3.40256 -18.6432 0.975812 -0.117288 1.04342 -8.62239 67.5204 -38.7706 17.9333 -13.7727 -50.92 -12.3644 2.94362 335.554 -58.1076 107.414 -23.0293 -38.872 -23.3474 33.1154 -35.4195 -210.486 -0.619896 0.270855 -2.96014 -2.80172 -0.961008 3.03523 -11.0184 -0.341874 -3.45857 -0.459378 -2.03728 11.6369 -0.00439236 4.30144 0.0103509 2.93704 111.536 -3.21295 39.4336 -3.21324 22.8101 -106.682 -11.5295 -34.6757 -5.09658 -21.1054 67.404 -3.57753 21.3096 -2.74922 13.9745 -146.885 -3.1004 -47.142 -1.03541 -4.33258 -1.07424 -14.5194 374.969 -0.0818109 134.147 -0.0298861 0.418538 -0.0593668 50.9351 -3151.97 57.7332 -1096.38 20.4553 54.8554 20.395 -396.303 -3046.64 -232.171 -1000.26 -80.7557 -107.366 -76.764 -322.666 -1740.54 -4165.45 -0.0759445 -0.0688043 -0.571255 1.11431 -0.333762 0.163403 -1.34505 -0.0879989 -0.573684 -0.233856 -0.214451 -2.88433 0.490839 -1.18545 0.400586 -0.439799 23.5109 -0.0177511 7.94852 1.6088 4.4825 42.7288 5.37321 15.6763 4.22531 9.08194 22.1204 -5.58524 7.19205 -3.40607 4.7469 -17.8667 -0.809428 -7.08179 -0.318817 -2.11583 -0.337222 -3.14494 -90.6853 10.2706 -34.9515 3.3826 8.36331 3.51485 -14.9002 -725.72 -1.15682 -244.53 -0.44979 -34.8168 -0.868809 -83.3552 1228.85 116.58 439.519 40.2873 91.4837 42.7103 167.421 -210.958 -817.124 -0.183931 -0.248678 -0.977943 1.72487 0.128458 -0.00247163 -3.16628 0.153081 -1.12593 0.0507082 -0.613334 -10.3636 -0.330671 -3.5312 -0.179012 -2.1625 42.8051 1.99653 15.1387 1.34274 9.06303 65.9987 -8.37224 23.0871 -4.12503 14.7406 -8.59874 -0.447175 -1.5843 0.51988 -0.175431 -40.8795 1.25179 -14.2801 0.494498 0.352267 0.426449 -5.21319 -323.928 -6.98991 -109.625 -2.34837 -3.83939 -2.31526 -37.7291 -1405.21 -47.268 -488.492 -15.1582 -32.5504 -15.4416 -176.734 1893.98 -140.388 654.629 -52.967 -65.3719 -48.7707 234.811 -469.148 -2142.59 0.00898376 0.0258783 -0.122834 -0.250316 2.14311 -1.01 0.148477 0.0169446 0.0593389 0.0813843 0.0439758 1.11127 0.0049751 0.418859 0.392545 0.306979 5.43646 -0.61647 1.67081 -1.08832 0.999114 -9.03719 2.29584 -2.80211 0.32051 -1.91143 -150.613 1.12929 -49.8731 2.59846 -31.0638 1.84044 0.140173 0.69507 0.0452232 0.674141 0.0509188 0.285643 35.7901 0.108376 12.9713 0.0383156 8.44191 0.0605369 5.0144 -180.458 13.491 -57.047 4.52782 23.8618 4.32159 -16.9441 -244.703 40.2862 -77.8412 12.7941 4.62762 13.4587 -23.5054 20.2783 144.334 0.591364 -0.207138 2.96769 2.6111 0.751723 -3.04734 10.6693 0.393462 3.43525 0.33945 2.16092 -8.78614 0.00441475 -3.12802 -0.06088 -1.70495 -112.672 5.20855 -38.392 3.56502 -21.544 99.8448 -7.65799 31.8288 -1.93135 19.0392 -51.372 -0.187171 -17.5267 0.510411 -10.825 144.37 3.68734 47.1647 1.12221 3.28398 1.19403 15.0235 -279.51 0.0198781 -97.4176 0.00763954 -1.37896 -0.0743455 -35.3098 3208.3 -91.6838 1090.09 -32.1164 -60.0088 -32.8452 374.636 2863.44 -129.805 930.123 -54.3846 -24.8156 -47.391 294.221 1736.47 4084.02 0.0768117 0.130972 0.16455 -1.35817 -0.0481927 1.24096 1.34794 0.153492 0.499756 0.253123 0.288027 5.50816 -0.0106184 1.89624 0.501066 1.09921 -6.69752 -1.30362 -2.6077 -1.82465 -1.38843 -55.7976 -3.76482 -19.5431 -2.02534 -12.2069 3.14292 6.33926 0.736286 6.71343 0.286956 17.7408 1.37853 6.36446 0.473478 2.26862 0.506676 2.43392 173.739 -0.222968 59.2387 -0.0851782 10.5912 -0.0893841 20.6277 204.453 27.0503 75.8453 10.0125 37.6687 8.65379 30.5345 -1719.24 -86.8288 -595.317 -34.6135 -49.4835 -31.595 -214.087 207.55 1020.09 0.267496 0.244332 1.72189 -0.780426 -0.539748 -0.965272 4.51693 0.0812197 1.5845 0.0347713 1.07654 10.5567 0.270993 3.99659 0.356766 2.79113 -72.8494 -1.00888 -24.9091 -1.30706 -14.1311 -26.7368 0.039732 -7.79435 0.653822 -4.46252 38.9935 -1.94643 13.2758 -1.62821 8.24346 57.2046 0.698106 19.7528 0.24724 0.327993 0.250829 7.03279 342.087 5.8856 124.412 2.05516 7.77835 2.11206 48.4178 2311.57 23.7356 784.193 8.85868 31.7806 7.71997 270.624 -686.986 -1.5518 -210.41 -0.0725351 9.01829 -0.988272 -58.2881 643.971 2860.56 -10 0.0766647 -0.00906153 0.482606 -0.0441492 0.632396 -0.619577 1.35942 0.197533 0.524766 0.043362 0.194836 -0.391404 0.153955 -0.121377 -0.451783 -0.374606 -18.1148 0.972067 -5.67065 0.895835 -3.56327 -1.70099 -1.29125 -2.5865 -1.21264 -1.75635 -45.592 -3.30787 -16.6114 -1.80596 -9.79956 18.0789 1.76863 6.66698 0.630605 0.404769 0.618796 2.6607 -12.6797 3.32301 -4.03208 1.09644 -9.76062 1.01591 -1.20822 509.957 -16.6715 163.349 -4.82011 -15.1033 -5.19622 50.0882 -49.152 -25.0186 -55.3535 -7.63936 -23.547 -8.67198 -45.0988 213.716 603.307 -0.786368 0.772068 -2.50328 -3.46663 -2.27909 2.29712 -14.0186 -1.06106 -4.62079 -0.646897 -2.89122 32.4456 0.583898 11.4625 0.248367 6.81606 100.327 -9.1856 33.1846 -5.46339 17.6582 -131.83 -9.53879 -39.271 -7.46164 -26.0072 153.251 2.22057 52.9697 1.62541 33.3844 -187.433 -9.7904 -62.192 -3.57646 -6.24245 -3.43222 -20.3566 1022.63 12.5919 354.726 4.59838 5.60483 4.43447 127.468 -3015.73 174.002 -1000.7 53.6179 100.706 55.9199 -330.089 -3759.94 -213.287 -1169.64 -61.4941 -165.522 -61.4615 -330.033 -2227.58 -3611.54 -0.763082 1.70168 -1.04878 -7.8753 -4.71562 4.02391 -13.8548 -1.20205 -4.63276 -0.834547 -3.03409 73.4331 0.530026 24.0537 0.222634 14.33 37.1612 -10.276 12.2514 -7.94296 7.9571 -302.665 -9.3436 -106.488 -14.5698 -67.7293 340.311 18.2752 104.932 10.6774 59.5284 -188.664 -11.2016 -63.042 -3.78549 -7.80236 -3.79843 -21.1107 2376.67 11.6894 783.227 3.78943 5.23411 3.82445 255.19 -987.54 176.328 -327.037 62.4842 137.156 60.3671 -107.566 -8724.05 -210.154 -3018.72 -85.2106 -314.096 -84.1273 -1081.29 -2283.63 -398.286 -0.250315 -0.197049 -1.55608 0.438852 -0.340025 1.34946 -4.1802 0.0329914 -1.4637 -0.151707 -0.903192 -8.46536 -0.00710167 -3.27349 -0.595214 -2.15019 67.5401 1.87507 22.3208 0.870472 13.0169 15.9156 -0.320756 4.73983 -1.27544 2.89092 23.377 0.812134 6.42214 0.443411 4.00182 -52.3563 0.265965 -18.0474 0.102646 -1.3212 0.0935677 -6.4195 -272.758 -0.164068 -100.656 -0.0517898 -12.8992 -0.184096 -40.18 -2198.63 -42.3966 -729.515 -14.4287 -21.2495 -13.6586 -240.521 432.9 -4.75051 134.538 -1.72042 -22.1186 -0.591186 38.1904 -582.892 -2518.98 -0.00629821 -0.0170596 0.0217267 0.078604 -0.403234 0.17438 -0.107155 -0.0140528 -0.0352245 0.0189068 -0.0202206 -0.735879 0.0375939 -0.27151 0.239549 -0.174933 -0.904172 0.839951 -0.536077 0.44873 -0.497523 2.83775 -1.22289 0.930003 -1.8171 0.591609 28.5462 0.0749852 9.03913 0.16964 5.20337 -1.36732 -0.119741 -0.451818 -0.0400692 0.159901 -0.0398691 -0.14801 -23.8069 0.810106 -8.50364 0.274775 5.16021 0.310713 -3.20885 28.2209 -17.4337 14.3088 -4.88407 -9.28506 -5.55334 7.90663 76.8362 -21.6888 25.3483 -7.98091 -32.5252 -7.60137 8.28522 -15.5086 -103.097 -0.918865 1.06713 -2.51252 -3.95099 -2.33683 1.85642 -16.3367 -0.960382 -5.81012 -0.660624 -3.62686 46.0371 0.707509 16.0417 0.294164 9.87118 93.9055 -6.66733 28.6679 -4.03751 14.8903 -148.835 2.42987 -52.6299 -5.62861 -34.3888 167.403 4.764 57.341 0.937202 36.4868 -217.841 -8.78533 -75.9693 -3.21937 -6.11468 -3.13625 -27.6126 1489.57 15.4631 511.766 5.40212 6.71875 5.27675 180.799 -2632.3 114.887 -830.024 32.8988 67.9965 35.6896 -246.072 -4205.01 33.6562 -1459.55 17.6227 -123.019 11.342 -525.646 -2582.04 -3963.25 0.0114541 0.00995559 0.083173 -0.149494 0.050303 -0.0373006 0.201315 0.0807671 0.0801476 -0.0845686 0.0278421 0.431505 0.163904 0.181153 -0.611626 0.0461554 -3.17881 -0.166794 -1.04943 0.247969 -0.634295 -5.33958 -0.166511 -1.93469 -1.14898 -1.26861 -3.6882 -6.15992 -1.19368 -3.841 -0.970838 2.65371 0.711886 1.00005 0.256141 -0.739833 0.250093 0.408069 14.027 3.55343 5.48668 1.1775 -13.249 1.1637 2.37392 91.1187 3.37443 30.2318 1.10304 -4.59546 1.20473 9.90768 -143.038 -3.21879 -50.4805 -1.96027 -20.8142 -1.2019 -18.6999 31.0941 127.872 -0.413399 -0.0347292 -2.3855 -1.23457 -0.678532 2.57711 -7.08669 -0.0982394 -2.65735 -0.0776933 -1.7256 -1.49458 -0.15527 -0.875053 -0.245216 -0.694568 96.8493 0.609348 29.23 1.43647 15.6596 -46.5365 2.28616 -16.589 -0.298532 -10.4464 49.4035 -0.336036 15.4612 -0.269453 9.60141 -91.1127 -0.886618 -32.9745 -0.339564 -0.736412 -0.300648 -12.826 -48.2397 -3.35087 -24.2004 -1.27676 -5.28899 -1.25914 -13.7794 -2949 -16.5942 -924.244 -4.48921 -34.8796 -3.4301 -269.92 -1315.63 37.269 -459.323 14.5017 -10.47 13.8217 -166.998 -1041.27 -3390.99 0.0163774 0.0305824 0.0159196 -0.244003 0.0117123 0.257583 0.284553 0.141071 0.0723257 0.0912177 0.0148752 1.2773 -0.0670425 0.498607 -0.319061 0.275351 -0.678588 -1.25435 -0.112768 -1.05061 0.0931056 -9.59244 -0.637251 -2.79013 1.0054 -1.69535 -0.798593 -6.36083 -2.40887 -3.28257 -2.43188 3.70803 1.23078 1.04374 0.451155 0.799373 0.430054 0.209771 40.011 -1.38437 14.8698 -0.31484 -6.64881 -0.330077 5.96952 21.6942 26.7889 4.81951 8.44927 22.457 8.97105 0.0404829 -282.829 -15.5379 -87.0347 -7.09664 17.5012 -4.57936 -23.1653 42.9508 220.493 0.588542 -0.247725 2.77691 2.5818 1.21288 -2.94652 10.4611 0.378069 3.26638 0.304741 1.9756 -10.6431 -0.0863369 -3.77527 -0.31508 -2.4152 -104.632 4.50961 -37.5557 3.16824 -21.3286 98.3084 7.89361 30.9901 2.36377 18.9686 -85.07 1.68648 -29.0126 0.258517 -17.7568 139.455 3.41894 44.6042 1.17408 2.94564 1.11531 13.6953 -342.948 -1.86614 -119.279 -0.653643 -6.94788 -0.683386 -42.7998 2956.87 -82.3351 1039.12 -29.1972 -54.3592 -28.8964 382.629 2807.5 161.955 903.4 54.2494 54.5254 52.1482 278.835 1652.5 3986.76 -0.129965 -0.0903619 -1.14328 -0.835706 1.27011 1.16353 -2.30182 -0.587636 -0.845201 -0.333589 -0.478082 -3.78805 0.379158 -1.60033 -0.114343 -1.03587 47.0535 -4.49511 14.9056 -1.08661 9.49384 -32.0456 8.964 -12.6881 0.614165 -7.83955 -84.1782 -13.6679 -30.179 -7.56083 -18.2352 -30.5757 -5.25542 -10.9099 -2.00677 -3.03097 -1.91999 -4.11163 -119.099 7.92418 -46.8131 2.43163 -2.44021 2.54858 -20.4523 -1452.42 89.4553 -468.768 29.0986 18.9372 30.1575 -146.083 -921.607 161.695 -347.483 77.7115 3.92094 59.719 -145.53 -361.017 -1308.34 0.198567 0.268085 1.07428 -1.81498 -0.606754 0.253518 3.41823 -0.0773622 1.03149 0.0575668 0.573015 11.1724 0.180814 4.02281 0.304333 2.42526 -47.0217 -1.72767 -15.7545 -1.21217 -9.31061 -69.4465 -0.0347433 -22.0407 -0.943488 -14.4953 40.6149 1.39862 13.1629 -0.456387 7.55618 44.1324 -0.594821 13.8323 -0.251655 0.586384 -0.247166 4.05532 349.208 3.87505 122.682 1.1062 6.45928 1.29904 45.0486 1543.63 41.7359 517.451 12.9814 30.0045 13.6319 174.812 -1992.92 -21.4837 -645.734 1.79872 -32.3039 -4.19504 -202.462 506.478 2311.9 -0.00688941 -0.0185284 0.0802499 0.178563 -1.43092 0.654826 -0.113863 -0.0159746 -0.0313418 0.0114128 -0.0192698 -0.795647 -0.0333003 -0.232469 0.128527 -0.136799 -3.55175 0.645275 -1.30854 0.228962 -0.750449 6.44668 -0.863414 2.26854 -1.92872 1.43269 100.562 2.4572 32.8831 2.32438 20.4909 -1.41138 -0.132123 -0.415988 -0.0457528 0.0930758 -0.0451472 -0.102059 -25.625 -0.716105 -7.83951 -0.238847 2.74989 -0.247993 -2.14234 117.897 -14.1808 42.0714 -4.45625 -4.92173 -4.74934 15.8451 174.559 -14.7605 60.3957 -5.52988 -33.9903 -5.24498 21.5924 -15.5509 -106.824 0.529568 -0.171941 2.60271 2.20587 1.25992 -2.88948 9.55438 0.218387 2.93123 0.295146 1.73039 -7.2932 -0.158459 -2.57287 -0.305801 -1.9573 -98.8151 1.85265 -34.1845 2.58785 -19.0312 84.3495 -3.4951 26.6982 -0.0614561 14.7355 -86.1015 -0.238197 -29.1165 -0.136571 -18.1167 129.284 2.09358 40.9276 0.577762 2.86114 0.630895 12.2241 -232.016 -3.42187 -80.363 -1.27521 -6.55844 -1.17922 -28.7524 2813.73 -28.8627 965.785 -10.7364 -42.4019 -11.3698 338.745 2419.05 -52.7917 782.121 -26.4034 9.05606 -21.6901 244.811 1555.02 3704.03 0.049887 0.087133 0.11332 -0.837382 -0.285667 0.83224 0.875447 0.163539 0.278234 0.0697434 0.148113 3.66448 0.0175826 1.04032 -0.184132 0.56076 -4.61236 -1.12013 -1.28283 -0.670006 -0.587332 -34.4021 -3.79983 -13.1091 -1.17968 -8.23587 18.63 -3.74202 8.05071 -2.63214 5.18987 11.5221 1.45555 3.72691 0.553234 0.642897 0.506637 1.1615 115.586 0.369939 34.7587 0.12774 -3.83549 0.0881655 8.97361 140.8 23.1542 41.7918 7.36584 14.0038 8.38234 10.439 -1060 -83.9075 -388.812 -35.8932 -29.0908 -31.9442 -154.357 134.798 669.227 0.277958 0.253183 1.80098 -0.781092 -0.791892 -0.899397 4.69359 0.0233949 1.52882 -0.00456676 0.928173 10.9391 0.198432 3.71992 0.0701656 2.18743 -76.1954 -1.98304 -25.6128 -2.17854 -14.2972 -26.7596 1.29602 -9.6923 0.779981 -6.76814 57.2094 -2.71268 17.2837 -2.55881 9.68734 59.4419 0.210375 19.5321 0.0846449 -0.00279145 0.071744 6.34388 354.48 4.31917 119.815 1.43862 1.58945 1.46762 41.2221 2417.75 44.4528 810.895 15.0621 50.4055 14.9142 273.795 -687.572 19.9661 -242.987 7.37069 11.1775 7.35108 -90.0451 669.156 2970.27 -11 -0.589611 0.197384 -2.97496 -2.58925 -0.709016 3.03521 -10.455 0.273285 -3.35203 -0.054791 -2.15242 8.52582 -0.0860261 3.40851 -0.115292 2.14901 111.666 2.4129 35.6187 -1.20966 19.3212 -99.759 -1.70064 -37.2362 1.11711 -22.3967 51.1158 2.77629 16.2206 1.05947 10.1863 -139.04 2.2899 -45.2114 0.852895 -0.642067 0.817421 -14.3013 276.198 -1.81501 104.342 -0.526643 -2.41445 -0.614226 43.147 -3143.56 -54.974 -1019.38 -13.9067 12.1651 -16.1787 -320.815 -2882.65 -41.2001 -1041.47 -8.8602 10.575 -11.0726 -402.054 -1643.64 -4206.34 0.0228807 0.0159219 0.204602 0.160924 -0.213043 -0.221417 0.407895 0.534847 0.110775 -0.0470239 0.075244 0.669107 -0.799908 0.29315 -0.893128 0.227712 -8.20013 3.96896 -2.77296 0.157545 -1.8654 6.11964 -23.7212 2.58558 -10.8155 1.96133 14.3254 -20.6238 5.01193 -13.5635 3.11541 5.45367 4.77705 1.59856 1.64178 -0.405289 1.64059 0.377884 21.0891 -16.8011 8.50807 -5.08847 -18.7586 -5.23161 3.80352 246.486 -78.7119 83.0062 -24.625 -2.43977 -25.8233 28.1573 174.539 -449.557 68.7954 -149.041 -204.549 -146.652 30.2931 64.8151 233.251 0.374761 0.251774 2.66651 0.00679301 -2.73292 -1.17071 6.80429 -0.290868 2.22281 -0.262768 1.39337 10.8649 -0.36821 3.7618 -0.445377 2.37587 -94.4814 -2.46342 -32.1694 -1.49527 -18.1157 0.26107 -3.04954 0.378373 -1.65968 -0.00779374 197.226 6.94155 65.6718 4.39783 40.0487 92.6558 -2.49852 30.4851 -0.847081 -2.27437 -0.84161 9.89096 351.644 -7.90728 120.261 -2.6219 -9.54609 -2.64167 42.05 2510.8 58.1991 849.564 20.3278 35.5529 19.5658 291.621 7.52512 -58.5738 8.10964 -20.2563 -31.8632 -19.8966 6.40212 1121.53 4063.18 -0.458068 1.20007 -0.690618 -8.90526 -10.4448 7.17305 -7.64964 -0.473651 -2.34054 -0.860787 -1.52294 51.556 0.328378 17.7488 -0.299926 10.9664 29.9756 -12.4673 7.52512 -9.34905 1.47033 -322.961 -7.45601 -111.174 0.0582934 -72.078 718.085 -6.47243 236.469 -0.853911 144.534 -95.8105 -3.97233 -30.2041 -1.35885 -7.28713 -1.29317 -8.90769 1661.16 7.12386 566.031 2.44636 -5.74972 2.72852 196.984 -975.794 269.81 -272.095 96.8663 201.846 88.4705 -55.7972 -8784.48 -156.829 -3001.93 -55.6453 -19.4219 -53.6322 -1049.14 -1066.68 64.925 -0.363202 -0.0406359 -1.97483 -0.941421 -1.16389 2.27514 -6.17936 0.0881061 -2.02749 -0.095155 -1.21477 -1.75285 -0.0676735 -0.232354 -0.507999 0.101179 82.1842 -0.383655 26.8736 -1.76864 15.0958 -33.9871 -2.56503 -11.0062 -1.9097 -6.64655 82.3953 0.896235 26.7894 0.130044 16.7629 -78.8497 0.738179 -26.0228 0.244755 -0.863379 0.268344 -8.4798 -56.7079 -1.46126 -11.3183 -0.488487 -10.9715 -0.472347 1.37615 -2565.12 3.99386 -845.882 -0.130032 32.0697 1.87069 -276.148 -920.248 -50.9192 -301.204 -14.0223 -37.7672 -15.2825 -96.7877 -894.343 -3001.3 0.00846667 0.0152702 0.0136799 -0.136764 -0.0173547 0.139148 0.150531 0.160424 0.0787122 0.129795 0.0567698 0.658773 0.220382 0.281812 0.147203 0.203538 -0.511287 -2.61676 -0.316591 -2.2678 -0.174971 -5.15196 -2.03962 -1.68654 -0.333577 -0.780681 1.24323 -3.11768 -0.265605 -3.15296 -0.166767 2.00725 1.42839 0.923809 0.469123 1.15606 0.48689 0.474501 21.3152 4.75667 8.45046 1.55198 3.18061 1.59685 3.68886 14.332 48.9537 7.51862 15.7433 42.4202 16.1204 4.21695 -145.557 -38.8358 -47.9752 -11.9895 -6.87155 -12.9463 -15.719 23.7916 122.101 0.265737 0.299805 1.72049 -1.43642 -2.1582 0.171682 4.67055 -0.286333 1.6589 -0.298825 1.07017 12.9945 -0.371023 4.64929 -0.548818 2.84905 -65.7557 -4.23922 -22.3024 -3.01435 -12.2039 -51.3054 0.331362 -17.4124 1.14581 -11.3256 158.238 -10.0552 52.0448 -6.52563 31.1342 61.5666 -2.4673 21.4391 -0.790356 -2.54836 -0.798256 7.73602 422.414 -7.99881 147.76 -2.60379 -11.7186 -2.60172 53.8817 1884.85 84.8791 636.72 29.8204 60.5638 29.0152 218.07 -1374.38 3.56272 -464.02 1.62875 17.6307 0.970197 -158.654 721.39 3197.07 0.0770569 0.0667237 0.58206 -1.05657 0.36674 -0.216108 1.32095 0.0786686 0.375188 -0.0158613 0.114736 2.87147 0.476289 0.632193 -0.0397995 -0.00278176 -23.6311 -0.81626 -7.50779 0.476977 -4.46718 -39.8269 2.47353 -13.2355 0.778076 -7.62155 -26.7021 -1.54786 -9.64195 -0.144754 -6.61905 16.9833 0.682599 5.11666 0.238444 -0.122813 0.195101 1.34033 92.6808 10.2675 23.9231 3.57595 -0.832319 3.35175 3.29319 719.553 17.6005 233.141 6.36735 -8.2868 6.86757 73.6773 -1125.95 41.6394 -374.972 12.3187 10.5195 13.5753 -124.584 194.091 822.566 -0.4711 0.151127 -2.17323 -1.79316 -1.74066 2.55923 -8.18525 0.218008 -2.72914 -0.110642 -1.72867 6.31199 -0.477203 2.20581 -0.128949 1.4484 92.6363 -0.291236 30.3512 -3.14655 16.9027 -70.494 -8.64684 -22.0678 -3.88664 -13.4712 118.686 0.095555 41.4756 0.922013 25.9059 -106.663 1.74295 -35.6588 0.753416 -1.16055 0.640569 -11.9562 197.72 -9.88795 68.0907 -3.03678 -2.6229 -3.25384 24.1693 -2961.54 -1.28473 -976.703 4.49588 58.1446 0.712208 -318.393 -2078.49 -192.099 -670.341 -57.2118 -93.0158 -53.7065 -201.44 -1235.49 -3093.22 -0.0106199 -0.0185823 -0.0213724 0.182503 0.0267455 -0.178451 -0.188764 0.00882819 -0.0883392 0.0894515 -0.0511999 -0.798357 -0.0171472 -0.279339 0.335055 -0.143371 0.805299 -0.234816 0.446578 -1.22929 0.287976 6.94926 -2.21485 3.16139 -1.50536 2.16124 -1.8759 6.05393 -0.00155771 1.48907 0.380956 -2.51639 0.0773951 -1.06614 0.00127835 0.790697 0.0199841 -0.505673 -25.7251 -0.369211 -8.86463 -0.125613 7.18409 -0.051848 -3.15354 -22.7574 4.40367 -10.9654 2.37858 23.1185 1.96055 -5.91196 198.457 -41.3429 82.3418 -13.9468 -27.987 -13.2906 38.2152 -29.8184 -150.164 0.335518 0.28716 2.35801 -0.614261 -2.81325 -0.521588 5.94237 -0.0268407 1.92804 -0.179848 1.06019 12.038 -0.296944 4.44037 -0.422007 2.69989 -97.0476 1.47342 -34.1083 1.80449 -20.2816 -23.5542 -4.79472 -8.04514 -2.38056 -5.15546 186.451 3.55126 60.4603 3.43113 35.4408 78.934 -0.104472 25.9163 0.0013858 -1.39421 -0.0694543 8.42533 378.481 -6.15053 135.241 -1.94747 -8.70711 -2.05895 51.1345 2995.61 -24.0374 1036.09 -9.31765 -30.0725 -9.08174 370.846 -677.4 -99.4036 -230.849 -37.6789 -51.4151 -35.3991 -81.3683 932.001 3554.73 -0.00780579 -0.00614178 -0.057258 0.0890461 -0.0387767 0.0334353 -0.134373 -0.209358 -0.0100149 -0.379587 0.0199859 -0.255958 0.209289 -0.152713 -0.132102 -0.0256885 2.50622 0.544701 0.873285 1.29453 0.61712 3.40717 4.7745 0.380897 2.94413 0.200622 2.59563 -0.161982 0.0711929 -0.504391 0.0668211 -1.73487 -1.80479 -0.280947 -0.666501 -3.27077 -0.6342 0.132548 -8.00029 4.35859 -4.07237 1.4313 -2.75538 1.26274 -2.30812 -82.274 -12.1302 -28.3147 -3.85423 -28.5165 -3.23131 -9.89197 97.7762 92.3648 18.28 33.6687 57.0249 32.1478 -4.13289 -19.91 -77.3074 -0.199477 -0.202303 -1.22039 0.902049 -0.411732 0.964708 -3.29681 0.0104795 -1.07324 -0.057244 -0.641815 -8.68731 -0.0970761 -2.82703 -0.334061 -1.71646 54.013 -0.416719 18.2584 -0.773908 10.8717 32.5668 -2.41212 11.0032 -2.73107 6.78331 28.9357 -3.07553 7.50608 -2.38013 4.57696 -40.8655 0.0832796 -13.4144 0.02232 -0.508819 0.0367254 -4.33877 -279.788 -2.09648 -91.7969 -0.668829 -7.27867 -0.647207 -29.654 -1792.91 7.72036 -603.479 2.43859 14.9202 2.97216 -205.02 881.821 -39.3723 296.855 -12.9453 -45.1267 -13.2994 100.885 -450.263 -2113.08 -0.00531189 -0.0140072 0.0590591 0.134739 -1.06011 0.480358 -0.0958363 0.0775476 -0.0429843 0.104977 -0.0276802 -0.59414 -0.00777334 -0.218517 0.12674 -0.127768 -2.24225 -1.27922 -0.68018 -1.20458 -0.431808 5.15222 1.99587 1.70621 2.1647 1.129 72.4466 0.852979 23.8574 0.600807 14.2968 -1.2968 0.698312 -0.533055 0.234515 0.944993 0.247308 -0.248606 -18.9011 -0.169847 -6.73591 -0.047059 2.68203 -0.0274134 -2.53401 63.8474 24.4266 20.1019 7.44932 23.0193 7.74113 6.21043 147.76 39.0167 49.2156 14.2187 42.0125 14.1743 16.4387 -15.5978 -91.4562 0.0922141 0.163361 0.172581 -1.67693 1.46634 0.153524 1.61823 -0.168863 0.617019 -0.194777 0.428864 6.87036 -0.0214942 2.47576 -0.204959 1.60245 -7.02441 -0.174472 -2.06113 -0.147129 -0.772761 -68.893 6.57597 -25.5157 4.40852 -17.8424 -95.6284 0.060146 -32.3521 -2.08253 -19.7506 21.2982 -1.44354 7.79028 -0.452731 -1.65182 -0.474393 3.05691 216.706 -0.451586 76.2137 -0.141773 -4.24156 -0.158363 28.0139 214.431 4.09643 65.8336 1.04242 3.55532 1.30418 17.9998 -2122.74 123.358 -763.506 43.3401 80.8277 43.0294 -293.466 249.169 1244.48 0.0124251 0.0332133 -0.0455563 -0.136552 0.754371 -0.331117 0.20981 0.0316837 0.0518546 -0.0138134 0.0230326 1.43503 0.151416 0.379344 -0.0614309 0.189709 1.92739 -0.211598 0.630094 0.489662 0.433587 -4.67816 -0.625936 -1.60482 0.782994 -1.12174 -54.4987 0.160189 -18.0816 -0.0227571 -11.0884 2.65713 0.26808 0.733921 0.0979496 -0.115027 0.0949418 0.141314 46.5017 3.27531 13.3706 1.15613 -1.31744 1.12439 3.01183 -61.1577 4.4128 -20.1355 0.996207 -10.4676 1.18997 -6.55 -120.203 -11.1127 -40.9446 -4.16324 13.0307 -3.91728 -14.2556 29.9122 200.212 -12 0.436805 -0.133087 2.13333 1.72118 1.68192 -2.69574 7.74542 -0.435369 2.71093 -0.0345115 1.58514 -5.74856 -0.0505363 -1.81517 0.150458 -1.44269 -80.0751 -4.70116 -25.8917 -0.650925 -14.4522 66.314 4.17075 23.9631 0.230766 14.3504 -121.256 0.292328 -40.4775 -0.877893 -24.6408 103.006 -3.76141 35.5124 -1.22869 -0.190193 -1.26194 12.6322 -186.227 -1.12036 -59.9212 -0.280664 3.19853 -0.349659 -18.4579 2254.23 95.178 737.556 31.5458 19.7726 30.9687 236.648 1916.22 85.9553 677.1 23.5865 11.7211 25.5671 252.571 1217.67 3160.83 -0.0149926 -0.0139839 -0.107963 0.223573 -0.0608831 0.03349 -0.267274 0.250365 -0.0695169 0.221374 -0.0524884 -0.587664 0.0715222 -0.0968002 0.150786 -0.118959 4.327 -0.880707 1.49895 -0.834067 0.868566 8.50209 -4.06405 2.82818 -2.38457 1.55386 4.09391 -2.51324 1.10842 -1.51355 0.541919 -3.57352 2.22529 -1.0201 0.786944 1.96414 0.763398 -0.237973 -18.5221 1.49699 -4.09649 0.619205 3.16135 0.529971 0.0149236 -130.065 17.2144 -44.5162 5.76196 16.3356 5.52159 -15.6139 242.489 -75.216 81.0516 -27.9927 -43.8155 -26.5006 27.2728 -42.4702 -164.695 0.288581 0.22877 1.80043 -0.444953 -0.182086 -1.22082 5.23958 -0.212512 1.65758 -0.12476 0.975116 9.87222 -0.184192 3.13587 -0.120855 1.73988 -63.7939 -3.66608 -21.5884 -2.13422 -11.7445 -17.1005 1.27822 -5.61582 0.235447 -3.46652 13.1405 0.495721 5.36999 0.364928 4.3244 71.3487 -1.81985 22.9839 -0.553285 -1.04705 -0.619043 7.12847 319.515 -3.94021 103.184 -1.26117 -2.54979 -1.34906 32.1578 1695.29 74.7779 571.281 23.1307 43.9295 24.3423 194.61 -492.907 22.8331 -162.857 6.83622 2.59645 7.55168 -52.9314 863.621 3252.91 0.245013 -0.370882 0.493324 3.72927 7.1331 -4.39184 4.09167 0.234706 1.42098 0.376457 1.15722 -15.9334 0.348709 -4.73766 0.152862 -2.08355 -21.4122 0.0277463 -8.13497 -1.49881 -4.3712 135.247 4.78242 53.367 -1.1153 36.8026 -490.406 -0.351016 -154.47 -3.94571 -90.7905 51.2475 1.96908 17.5673 0.592697 3.19668 0.68267 6.17469 -513.382 7.46871 -158.873 2.46041 3.06941 2.69754 -44.6889 697.031 -0.0619676 254.252 -0.208988 33.2749 -1.18499 99.5998 3678.7 95.7777 1380.62 43.0597 -11.648 36.2688 561.43 570.548 777.037 -0.57282 0.0315507 -3.53776 -2.51115 1.41718 3.09333 -9.74571 0.0411764 -3.37437 0.202973 -2.17329 1.36096 0.131992 0.358697 0.480237 0.14967 147.227 -3.82081 47.8646 -3.79723 26.9267 -90.6574 2.06661 -29.8294 0.41593 -17.2455 -100.326 -3.85445 -31.4917 -0.924544 -17.2562 -124.357 0.332425 -42.5449 0.107099 1.64161 0.137847 -14.913 44.0294 2.8481 12.6332 0.961956 10.3694 0.954764 2.74491 -4595.21 72.3567 -1509.56 22.8943 70.5355 25.1404 -489.087 -2454.68 24.9861 -811.941 13.0257 -1.28217 10.4383 -266.318 -1410.5 -4434.93 0.0574061 0.104864 0.0639576 -0.87724 0.0519274 0.894308 1.02064 0.0684189 0.326824 -0.049709 0.198132 4.52394 0.172971 1.41496 -0.360046 0.862549 -2.39042 -0.492743 -0.929569 0.736564 -0.590029 -33.0459 0.637788 -10.9601 1.75165 -6.49741 -3.7199 -0.546571 -0.595488 1.8098 -0.36268 13.6096 0.623706 4.42471 0.245134 -0.426777 0.225947 1.40435 146.376 3.75092 46.808 1.29894 -7.72971 1.25908 14.3186 67.0067 9.45531 24.8627 1.34631 -13.5748 1.74428 10.0764 -933.639 9.32389 -310.404 3.43134 29.2174 3.12839 -102.892 161.313 832.401 -0.258285 -0.295473 -1.62888 1.45555 1.73223 -0.0940883 -4.53958 0.258524 -1.4602 0.243315 -0.901441 -12.8067 0.329537 -3.70536 0.306425 -2.05713 62.2546 3.3813 20.9462 2.24271 11.2619 51.9889 -2.83759 17.9021 -2.38836 10.9863 -127.006 -1.96078 -41.9412 -1.96644 -24.6344 -59.8401 2.22429 -19.5005 0.718063 2.06272 0.713984 -6.18504 -416.309 7.10035 -126.625 2.33643 6.46813 2.27074 -33.9291 -1784.49 -68.2786 -599.592 -24.9421 -45.6604 -23.6815 -202.991 1392.69 -48.2896 474.806 -15.9772 -39.7834 -15.804 165.349 -701.161 -3121.05 0.170609 0.113369 1.48194 1.1077 -1.61223 -1.51724 2.92467 -0.236007 0.796623 0.101077 0.451791 4.87888 0.226266 1.34103 0.598721 0.789007 -60.1655 -5.37476 -21.5976 0.223918 -13.6455 41.7544 14.2407 13.5293 11.1045 7.43155 117.385 -7.45786 36.8026 1.63085 21.8251 37.6022 -2.00447 11.0366 -0.57087 0.895448 -0.684788 2.68438 157.473 4.90077 46.39 1.79414 12.9239 1.50023 11.395 1832 111.73 643.978 41.3538 -0.992128 37.1951 237.328 1180.44 273.62 386.585 93.9095 213.637 90.7232 124.076 429.731 1712.58 0.372799 -0.125386 1.72066 1.37737 1.88266 -2.32999 6.47729 -0.346065 2.34753 -0.085666 1.62386 -5.23687 0.202817 -1.12697 -0.218183 -0.195701 -73.3451 -0.881752 -24.1448 1.80081 -13.3565 54.1481 5.58972 16.7725 1.86319 10.2495 -128.368 0.647549 -42.8734 -0.853024 -25.2946 84.4061 -2.88693 29.8501 -1.02967 -0.586453 -1.0122 11.0013 -164.042 4.17113 -41.8093 1.17116 -4.61436 1.28146 -5.44972 2344.81 24.7245 775.741 5.99959 -31.3198 7.74068 254.558 1596.54 126.875 511.401 40.8984 49.3887 34.9116 151.045 977.691 2429.52 -0.00842103 -0.0225764 0.028921 0.106836 -0.551583 0.240398 -0.14968 0.0741405 -0.0372071 0.155531 -0.0197746 -0.96996 0.0535859 -0.256147 0.494277 -0.175416 -1.08973 -1.3562 -0.381527 -2.00621 -0.392289 4.06805 2.62845 1.39709 1.30216 1.06321 38.6874 0.102264 12.5933 0.188742 7.62669 -1.99537 0.658063 -0.553522 0.230889 1.37885 0.21252 -0.107837 -31.2546 1.15007 -8.98201 0.409592 10.6016 0.32219 -2.02915 30.7953 25.5779 10.6413 8.71077 37.852 8.60689 3.67828 116.176 50.5253 39.567 17.4321 25.1855 17.3059 13.7009 -23.6445 -145.683 0.173294 0.160257 1.08188 -0.664086 0.731738 -1.15156 3.06922 -0.0901435 1.02397 -0.139105 0.70028 6.71809 0.221946 2.55202 -0.0699646 1.87134 -44.5265 -0.167796 -15.7809 0.79338 -9.31752 -25.4648 3.90652 -7.8389 2.38 -4.87279 -48.4967 2.09433 -15.6971 2.17515 -9.39482 40.7692 -0.72946 13.635 -0.20461 -1.12935 -0.283432 4.58721 211.221 4.69311 77.0249 1.39012 -1.38929 1.38249 30.2307 1374.42 6.33561 478.078 0.404655 -13.0868 1.05524 173.026 -732.347 66.8172 -233.109 19.4449 39.3899 21.455 -68.4855 481.377 1875.26 -0.0189321 -0.0149034 -0.139096 0.216298 -0.0937476 0.0805623 -0.325907 0.176958 -0.169617 0.311794 -0.11581 -0.621099 -0.182451 -0.143851 0.084297 -0.110196 6.08833 -0.263385 1.80793 -0.735267 1.01533 8.2762 -5.39829 3.45642 -4.13603 1.90551 6.27528 1.49426 2.17616 1.76811 1.3376 -4.20774 1.51635 -1.93227 0.551303 2.67503 0.537632 -0.998775 -19.4132 -3.80778 -5.15764 -1.24459 1.74999 -1.12502 -0.876203 -199.868 5.25602 -61.9229 1.56211 15.6415 1.23776 -17.6139 237.504 -100.796 92.8287 -33.5883 -77.4297 -33.5694 40.6714 -48.2895 -187.523 -0.316781 -0.292475 -2.23824 0.832926 2.98258 0.298546 -5.23552 0.0111894 -1.78181 0.0925471 -1.06983 -12.5595 0.0844225 -4.42896 0.382183 -2.72207 99.0616 -1.85808 33.645 -1.77426 20.2609 30.0712 2.7777 9.48668 1.50226 5.96447 -209.61 -6.3899 -69.1621 -2.64686 -40.9219 -64.8966 0.0871942 -21.9427 0.0203713 0.707962 0.0255881 -7.52496 -404.498 1.79506 -140.053 0.596937 8.05255 0.582693 -50.1671 -3288.25 38.3644 -1110.31 12.7122 35.2175 13.1119 -379.692 814.248 53.9924 261.953 17.9989 30.9717 17.8821 81.1259 -715.042 -3271.26 0.00178471 0.0046033 -0.0186486 -0.0442558 0.337971 -0.151272 0.0321994 -0.0282246 0.0262731 -0.0815523 0.0269469 0.195257 0.205613 0.0694461 0.0449244 0.0112952 0.708017 0.847255 -0.125005 1.55734 -0.330789 -1.69228 -2.90283 -0.591768 -2.06414 -0.140892 -23.0966 -0.319215 -8.30412 -0.539745 -5.25968 0.435703 -0.254196 0.285825 -0.0978847 -0.735008 -0.0940376 0.191765 6.21164 4.36236 2.16348 1.51543 0.954725 1.4835 0.784831 -20.1605 -16.1287 0.10268 -5.42046 -29.6114 -5.11731 4.56284 -48.5329 -55.7815 -16.7647 -19.6029 -39.6702 -19.6904 -5.99275 5.24059 30.3727 -0.0935494 -0.165183 -0.193731 1.68522 -1.15566 -0.322422 -1.64166 0.181353 -0.594708 0.258273 -0.429539 -6.94699 0.00840996 -2.06203 0.261162 -1.14938 7.88525 -0.242779 3.22321 -1.02127 2.26788 69.2338 -5.98841 25.3872 -4.2917 17.6671 75.367 0.569944 24.4981 1.22231 15.047 -21.6066 1.55258 -7.62893 0.492571 2.20813 0.493126 -2.84321 -219.123 0.176445 -67.7833 0.0490039 5.42264 0.0547694 -19.2231 -240.71 4.3282 -92.4106 1.60722 20.1541 1.65034 -39.1385 2133.24 -111.23 762.05 -38.7383 -78.38 -38.2576 290.664 -252.776 -1260.75 0.0275148 0.048772 0.0465229 -0.455696 -0.0289262 0.45065 0.464615 -0.0473281 0.161357 -0.112611 0.077532 2.10726 0.0646323 0.715179 -0.307663 0.337762 -1.96828 1.58377 -0.797725 2.31216 -0.381459 -15.6118 2.08708 -5.51866 1.9083 -3.49244 2.08974 3.17061 -0.0403866 3.36909 -0.270846 5.88411 -0.398318 2.01807 -0.130781 -0.947234 -0.135627 0.708402 68.2852 1.40251 23.0501 0.424035 -6.63231 0.435119 7.86519 62.4554 -33.4382 23.826 -11.2161 -48.7997 -10.935 9.95944 -401.136 34.4473 -139.433 11.0615 31.4148 11.1985 -49.9173 66.2393 367.048 -13 0.54715 -0.171543 2.71564 2.2975 1.08511 -2.91681 9.70206 -0.297068 3.44623 -0.104144 2.25923 -7.40961 -0.0718875 -1.98628 -0.293487 -1.02156 -101.932 -2.10715 -32.084 0.485522 -17.228 88.5184 0.0174179 33.4767 -2.38478 20.6113 -78.2302 2.73993 -25.3233 1.52213 -14.7258 129.028 -2.51034 44.9309 -0.919649 -0.778304 -0.910279 16.3008 -240.038 -1.58984 -69.6035 -0.517406 -6.40408 -0.572867 -16.1477 2869.54 48.3913 922.455 12.3428 0.506767 14.1273 284.659 2557.84 7.82351 932.518 -1.85142 -36.2288 0.00844055 365.546 1525.28 3942.9 -0.0417042 -0.0389656 -0.304498 0.629787 -0.165775 0.0848332 -0.743462 -0.0049356 -0.175919 -0.0260461 -0.0574204 -1.63751 0.601233 -0.313082 0.46824 -0.220349 12.2038 -0.269576 3.99122 0.156969 2.13812 23.9497 2.06291 7.78974 1.37748 4.14738 11.1471 -3.5596 4.12815 -2.12833 2.47889 -9.94029 -0.0616323 -2.68201 -0.0644168 -0.257423 -0.0568683 -0.487721 -51.6113 12.6169 -12.3256 4.34076 9.81924 4.00869 -0.902888 -366.832 4.1772 -120.816 1.82604 -4.21306 1.61529 -39.2941 683.072 45.0225 224.95 22.0255 30.4871 19.0451 73.2229 -118.137 -458.348 0.250315 0.197049 1.55608 -0.438852 0.340025 -1.34946 4.5448 -0.312825 1.43031 -0.111197 0.874882 8.50332 -0.264088 2.70757 0.0919972 1.80023 -55.1361 -4.02851 -18.9714 -2.32928 -10.2665 -16.866 1.85193 -6.73835 -0.0256372 -4.00212 -24.5385 2.01104 -7.29066 1.18374 -3.63465 61.8877 -2.74501 19.8683 -0.822702 -0.935269 -0.90671 6.12518 275.21 -5.66882 89.0171 -1.75636 2.03484 -1.89447 27.898 1465.21 79.865 499.292 27.2956 46.5548 26.7584 173.59 -486.149 33.8813 -183.674 11.6772 -2.39413 11.289 -75.9197 749.103 2816.63 0.18888 0.11059 1.16535 2.2483 3.78446 -3.88032 3.15426 0.349906 0.961636 0.190686 0.532188 4.75105 0.460246 1.54749 0.31832 1.00215 -50.5809 1.15444 -18.1531 -0.405953 -11.1608 81.5377 -1.69406 26.3983 1.13532 16.1042 -260.185 -1.0337 -86.3281 -2.73758 -52.5428 39.5066 2.92885 12.4254 0.979781 1.6333 0.970498 3.67955 153.081 9.89271 50.2688 3.21598 6.90147 3.26649 16.2537 1646.56 -23.7776 577.523 -7.57607 10.5763 -9.14484 211.392 2217.81 -25.2583 727.617 -10.264 25.7573 -9.991 237.989 439.834 1786.64 0.343222 0.0369922 1.8672 0.877054 1.24757 -2.24174 5.83943 -0.0675193 1.99066 0.00762865 1.30748 1.59568 -0.0367675 0.930903 0.0167082 0.838834 -77.705 0.957807 -25.2572 1.87671 -13.9884 31.6633 0.657061 11.0872 0.374871 6.72395 -88.3195 -0.580386 -29.5109 0.85261 -17.4652 74.5121 -0.563674 25.2267 -0.179422 0.115846 -0.217459 8.65867 51.623 -0.791453 25.819 -0.265338 0.374082 -0.256101 14.2646 2425.32 -16.1582 796.623 -5.24679 -34.5763 -6.32472 258.108 857.328 16.1629 295.655 4.82487 9.83683 4.55392 104.827 845.144 2831.8 -0.0144348 -0.0369906 0.0482739 0.210045 -1.10279 0.496968 -0.256641 0.0464147 -0.0603939 0.0395943 -0.0102124 -1.59582 0.228426 -0.426229 0.215034 -0.174792 -1.80424 -0.388608 -0.607431 0.0595951 -0.741893 7.91246 -1.30052 2.62563 -0.184007 1.72944 78.9999 -0.287545 26.1933 -0.408886 15.5538 -3.42216 0.408715 -0.918925 0.151143 0.348177 0.142889 -0.156197 -51.6343 4.9203 -14.9391 1.72026 4.62548 1.62221 -3.4584 50.5753 7.44868 17.0057 2.38181 -0.970454 2.24574 5.80309 223.549 -23.8518 74.3481 -8.25372 -2.56188 -7.65823 24.7018 -40.5623 -245.524 0.188396 0.218075 1.12066 -1.24159 0.252288 -0.6655 3.31123 -0.174997 1.09763 -0.101301 0.68075 9.452 -0.193287 3.25228 -0.0241208 2.07747 -42.8306 -3.07383 -13.9372 -2.17617 -6.98456 -44.3468 2.35736 -14.5825 2.37077 -8.66017 -18.4976 -3.04162 -7.32988 -1.52945 -4.78718 43.6482 -1.50314 14.51 -0.470189 -0.835145 -0.489516 4.81668 307.258 -4.15841 104.671 -1.35465 -0.395378 -1.41841 36.491 1227.72 61.2599 403.464 21.7585 43.5144 21.0319 130.955 -1187.97 40.0641 -392.724 12.6856 39.8911 13.4118 -128.799 511.436 2285.08 -0.0283433 -0.022922 -0.214789 0.389403 -0.162422 0.109617 -0.485875 0.101277 -0.1592 0.129686 -0.116882 -0.986452 0.24961 -0.306171 0.430588 -0.32174 8.72024 -0.0502312 3.03295 -0.449932 1.83996 14.6784 -0.598618 4.76292 -0.502062 2.31001 11.8258 1.94338 4.03426 0.0251315 2.35819 -6.24684 0.865016 -2.06371 0.283348 1.10674 0.281389 -0.678013 -31.8391 5.36453 -10.1333 1.78824 9.25695 1.7406 -3.08851 -265.526 0.639285 -91.3605 -0.122913 8.61842 0.0690392 -32.1056 414.973 -9.44694 136.029 -1.42886 -7.93482 -2.82317 43.8054 -71.391 -297.435 -0.711394 0.332703 -3.62753 -3.6782 0.191711 3.45984 -12.3603 0.0965079 -3.9085 -0.0439659 -2.47921 13.8957 0.135845 4.90333 -0.21687 3.14966 154.627 -3.6834 50.3161 -6.21034 28.2699 -144.6 -6.91167 -44.9741 -4.00593 -26.2233 -13.0717 -3.59709 -0.946203 -2.09654 2.78042 -161.068 0.610427 -51.9995 0.414826 -0.682996 0.316537 -16.0467 435.275 3.00745 150.887 0.806761 -4.37492 0.998096 54.0887 -4943.36 65.9992 -1622.93 26.5151 117.476 21.7533 -523.939 -4263.49 -181.26 -1369.29 -39.7043 -112.831 -44.7712 -411.995 -1865.68 -4341.62 0.0592084 0.102786 0.0971742 -1.00611 0.106405 0.941827 1.0524 0.0466234 0.3254 0.021769 0.182424 4.41604 0.175993 1.33956 0.023377 0.765765 -3.66147 -0.217863 -1.14735 0.122707 -0.350909 -38.3102 -0.029214 -12.8642 0.664896 -7.94157 -7.46309 4.51624 -1.76839 4.6671 -0.891229 14.0295 0.420283 4.45879 0.146764 0.217342 0.143597 1.35077 142.296 3.78539 44.6178 1.27384 0.576627 1.27304 13.0628 103.472 4.19633 33.2191 1.22405 -2.12527 1.3377 9.87562 -1094.06 -5.10414 -367.044 -0.132379 8.94799 -1.31418 -124.152 166.245 834.439 -0.305919 -0.288196 -1.94547 0.859422 1.36983 0.522596 -5.41814 0.13252 -1.44645 -0.0307682 -0.797553 -12.0814 0.21196 -3.46417 -0.179623 -1.8451 80.0687 1.37004 27.9415 -0.0999681 16.5657 32.9551 -0.95447 10.3117 0.534376 6.81158 -90.7869 -10.8118 -31.5257 -8.7081 -18.5048 -71.9706 1.05207 -20.8716 0.307302 -0.453395 0.41679 -4.90011 -379.848 4.36898 -114.932 1.41913 -3.9038 1.45615 -30.1865 -2471.51 -33.3767 -850.716 -8.82586 -3.76825 -9.69531 -302.181 947.762 -7.84086 304.879 -9.94767 18.3227 -4.74383 94.7332 -849.781 -3327.83 0.209065 0.109762 1.79603 1.65917 -1.51166 -2.12352 3.59895 -0.260957 1.18587 -0.0781899 0.664392 4.57431 1.72761 1.50375 0.813058 0.882062 -78.6135 -1.70242 -24.523 0.915435 -15.2042 63.4846 12.3222 21.6725 8.50243 11.8879 101.187 12.7195 34.5463 8.87421 20.4426 46.4656 -2.17131 15.4231 -0.970158 -0.577304 -0.858444 5.0778 142.976 36.0429 47.2435 11.5456 16.9903 11.8417 15.4605 2580.72 43.8206 825.356 9.96401 -14.2236 14.0209 251.472 1821.83 254.773 619.455 99.8306 175.694 92.0004 214.569 533.255 1901.55 -0.271162 -0.277413 -1.68349 1.06339 0.892444 0.479846 -4.48156 0.0322395 -1.3922 0.0314469 -0.778783 -11.9127 0.0853918 -3.68635 0.159411 -1.96258 74.5092 -0.339824 24.6371 -0.610953 14.7176 38.3918 -1.71992 12.4194 -1.11383 8.14046 -62.7191 -4.70942 -22.5093 -3.16034 -13.305 -55.5509 0.261904 -17.6837 0.0804899 0.211234 0.0967468 -5.34236 -383.666 1.81677 -121.793 0.602031 3.2773 0.577046 -36.5323 -2473.26 5.449 -820.313 2.05719 10.4771 2.12241 -270.883 1039.55 -26.1311 339.991 -9.52864 -15.1866 -7.95439 109.149 -612.069 -2879.51 0.00931991 0.0279088 -0.138778 -0.270315 2.39561 -1.14461 0.168148 0.0187957 0.0519615 0.0435475 0.0163317 1.1838 0.263062 0.369467 0.363186 0.165654 5.26888 -0.903999 1.70812 -0.993818 1.11098 -10.3365 -0.0685471 -3.61904 0.754894 -2.45886 -163.714 -0.572877 -54.5779 0.767419 -33.0828 2.27528 0.171729 0.723669 0.0486502 0.396335 0.035581 0.222693 37.6599 5.58905 12.023 1.87104 7.71442 1.88149 3.66427 -150.03 16.8245 -49.3205 6.41776 18.5073 6.59794 -16.1725 -296.439 -3.03012 -102.485 -2.04732 13.1793 -3.13295 -36.6279 27.3669 171.967 -0.0934705 -0.165088 -0.191877 1.68502 -1.18365 -0.308142 -1.64027 0.178997 -0.495003 0.153195 -0.297197 -6.94296 0.0177326 -1.78397 -0.00483782 -0.882011 7.80981 -0.0940703 2.20347 -0.0559089 0.963702 69.2253 -6.7731 26.1674 -4.17329 18.1861 77.1928 -0.78332 25.1756 -1.43745 16.3539 -21.5884 1.53194 -6.75205 0.491762 1.28619 0.494961 -1.94131 -218.996 0.372483 -61.9219 0.119726 -0.170782 0.108519 -13.27 -238.407 1.30768 -71.4011 0.332685 0.513983 0.488701 -18.3513 2132.98 -127.35 778.047 -44.1649 -75.9489 -44.582 305.629 -252.563 -1259.82 0.0486318 0.0864335 0.0707217 -0.787407 0.0297537 0.773936 0.821196 0.0334635 0.258481 0.0126414 0.141279 3.73447 0.262908 1.17735 0.130304 0.652661 -2.99208 -0.0560901 -0.853637 0.257694 -0.316079 -26.976 1.36833 -9.14409 1.20075 -5.71125 -2.14953 -2.72231 0.128184 -1.06099 0.52987 10.4 0.284781 3.34134 0.0932473 0.112989 0.089042 1.03318 121.015 5.69071 38.9031 1.86624 2.84013 1.86511 12.0304 94.9413 1.28484 28.6243 0.349803 -5.28158 0.637259 7.50747 -693.131 21.1867 -234.219 6.6462 18.3675 6.91586 -79.9174 117.076 649.458 -14 -0.0703289 -0.0646839 -0.537519 1.17573 -0.357282 0.115403 -1.24707 -0.13216 -0.343843 -0.0794444 -0.0396356 -2.79396 -0.437201 -0.699131 -0.164962 0.130326 20.1759 1.07683 6.57721 0.154017 3.59546 45.2989 -0.242059 14.5853 0.390975 8.64637 25.7579 -2.52452 10.5123 -1.03705 7.03858 -16.5848 -1.1876 -4.89644 -0.400579 -0.722996 -0.370097 -1.20217 -90.5116 -9.45628 -25.1692 -3.21861 -3.58743 -3.14207 -4.98057 -567.982 -21.9604 -186.84 -7.5949 -4.79444 -8.22891 -60.7816 1308.96 -0.831108 428.161 2.16711 12.5017 0.645159 135.915 -196.054 -801.293 -0.222086 -0.2947 -1.29881 1.92434 1.95394 -0.781285 -3.95914 0.316683 -1.58468 0.387975 -1.06443 -12.3846 -0.372378 -4.36578 -0.0671991 -2.53756 52.0542 3.10479 17.0304 2.22287 9.48878 73.1793 -7.86995 26.7414 -5.30964 18.0827 -131.387 -0.098483 -41.2493 -0.0444166 -23.7202 -52.9348 2.72883 -20.0572 0.905483 3.3237 0.972505 -8.28116 -390.34 -7.94777 -135.2 -2.53711 -1.55937 -2.57183 -48.3236 -1564.69 -67.4424 -515.454 -22.2478 -49.0979 -21.6732 -167.725 2087.16 -131.924 743.236 -44.123 -87.8324 -46.7133 281.382 -629.114 -2731.97 -0.0190649 -0.0331663 -0.0389811 0.328941 0.0467238 -0.319502 -0.346148 -0.198303 -0.100088 -0.163498 -0.0522841 -1.43124 -0.332382 -0.42761 -0.27792 -0.228684 1.38121 2.5171 0.345078 1.89613 0.0873484 12.6419 2.69486 4.3453 0.329237 2.54124 -3.37191 1.64752 -1.28495 1.27153 -0.868209 -4.71359 -1.80746 -1.43291 -0.586215 -1.48992 -0.606168 -0.385616 -46.3221 -7.17665 -14.3763 -2.34642 -6.00498 -2.41293 -4.08144 -36.7048 -44.8065 -10.2015 -15.3062 -33.7249 -15.1349 -2.06569 364.392 53.063 124.117 18.0069 7.7519 18.1254 43.3582 -57.0543 -279.103 0.363202 0.0406359 1.97483 0.941421 1.16389 -2.27514 6.0654 -0.0365876 1.98541 0.184257 1.16522 1.74575 0.0373131 0.0661388 0.576159 -0.158137 -85.7156 0.384659 -27.7132 1.7321 -15.7623 34.1419 2.71569 8.69677 3.33918 5.04019 -80.0182 1.91248 -26.3105 0.97717 -16.9048 75.9681 -0.291704 25.0309 -0.0895116 1.61754 -0.113911 8.14541 56.249 0.803874 7.67758 0.290768 12.3996 0.247981 -4.95603 2790.3 -6.18544 912.502 -2.06893 -34.5967 -1.88756 292.687 928.653 51.5305 261.934 14.2933 62.7149 15.854 55.7744 845.767 2920.33 0.399408 -1.38558 0.488066 10.1312 9.29692 -7.48458 6.79535 0.410788 2.15377 0.526911 1.49788 -59.7677 -0.497916 -20.1474 -0.130835 -12.1162 -20.3112 16.4527 -6.73807 12.928 -3.29881 365.755 16.0038 124.921 8.01683 77.6474 -658.159 -9.85477 -211.509 -5.70149 -126.789 86.7099 3.50694 27.9717 1.24052 4.54161 1.17547 8.68815 -1933.59 -10.7967 -649.587 -3.74216 -3.33582 -3.69512 -219.889 633.951 -341.36 211.061 -116.498 -267.835 -111.955 69.9095 9903.34 338.581 3358.34 131.748 180.175 123.749 1156.88 983.496 -1164.11 -0.335575 -0.277123 -2.34967 0.523345 2.57055 0.720756 -5.96627 0.233671 -2.03571 0.16853 -1.26127 -11.9554 0.105566 -4.46738 0.234505 -2.75782 87.8191 3.82188 29.288 1.71509 16.9007 19.7146 0.945221 6.06737 0.614719 3.7882 -184.146 -2.09671 -60.994 -4.00881 -36.7141 -79.5569 1.98672 -26.9784 0.674167 1.4098 0.690841 -9.23803 -386.83 2.22475 -139.404 0.708824 4.96143 0.778649 -53.279 -2461.69 -80.5018 -822.537 -27.441 -39.0223 -26.1304 -275.023 556.992 19.4076 176.305 6.25705 13.8305 6.67714 52.5074 -942.976 -3720.84 0.0185979 0.0130762 0.166163 0.129194 -0.1755 -0.178234 0.326875 -0.41209 0.148701 0.0721953 0.0841829 0.566762 -0.572718 0.269283 0.547318 0.145799 -6.35063 -2.73436 -1.81534 -0.556846 -1.20133 4.61449 12.6465 1.06239 6.97615 0.45974 12.8676 19.4567 4.46485 14.8787 2.48617 4.30882 -3.61799 1.78694 -1.1671 0.639884 -1.21457 0.82318 18.4239 -12.4098 7.88584 -3.96097 11.8688 -4.25814 3.78802 182.037 52.6262 55.0232 18.2896 10.927 17.9125 14.5645 123.614 226.063 32.7391 73.8184 124.841 74.7118 5.308 50.4875 197.287 0.728858 -0.535732 2.94395 3.44401 1.49039 -2.91498 12.4945 0.2003 4.22635 0.389413 2.57571 -23.0553 0.295425 -8.4611 0.246964 -5.51069 -119.522 4.48395 -37.8787 5.18794 -21.0502 129.821 15.1364 42.0975 9.26196 26.1499 -108.514 1.4125 -38.4851 0.502895 -25.6799 160.64 1.79543 54.2046 0.494586 3.46203 0.630657 18.4398 -744.144 6.20531 -264.922 2.09637 5.1208 2.10663 -99.7999 3639.37 -85.8087 1177.27 -29.7093 -98.2541 -26.3554 368.182 3670.15 301.514 1202.57 110.275 188.075 104.36 387.073 1835.85 4091.24 -0.00344922 -0.00960652 0.0155342 0.00690938 -0.0845748 0.0329706 -0.0599293 0.0328529 -0.0172737 0.0882487 -0.00019011 -0.401226 -0.568498 -0.13569 -0.323923 -0.068944 -0.662161 -0.814351 -0.230822 -1.88532 -0.20792 0.271627 5.20716 0.0703531 2.69826 0.122344 5.76667 -0.0971488 2.1464 0.0337445 1.4179 -0.780943 0.284301 -0.237555 0.124326 0.765191 0.119453 -0.065703 -12.5682 -11.8769 -4.23375 -3.98331 -6.76894 -3.9082 -1.43469 21.169 17.4098 7.2771 5.3349 40.2457 5.12125 2.59234 8.00883 102.439 2.29443 37.4839 53.1022 37.8285 0.511969 -9.0458 -56.416 -0.201762 -0.279189 -1.10774 1.96294 1.36689 -0.654425 -3.58622 0.055637 -1.21561 0.174353 -0.799592 -11.9949 -0.0704542 -4.24238 0.283929 -2.7682 41.739 1.11095 14.5067 1.43009 7.92985 74.7437 -4.96184 25.8143 -3.45979 16.7651 -95.872 -3.05096 -29.9662 1.79616 -17.4866 -47.8075 0.474257 -16.1428 0.14496 1.46816 0.152351 -5.49082 -386.506 -1.52641 -134.163 -0.505262 5.89705 -0.516362 -48.1759 -1179.53 -21.9769 -405.574 -7.80526 -29.0685 -7.85331 -143.812 2134.54 -85.5939 729.741 -29.0458 -58.6301 -29.5502 255.746 -566.504 -2602.31 -0.00247325 -0.00723503 0.0345529 0.0683429 -0.593137 0.278394 -0.0438038 -0.0876625 -0.0253302 -0.15221 -0.0306172 -0.303299 0.00566091 -0.104795 -0.259795 -0.0879071 -1.42208 1.42533 -0.388623 1.59089 -0.0620513 2.62065 -2.98786 0.774767 -3.37549 0.379568 39.3108 -5.06068 12.3173 -2.99515 7.31415 -0.581857 -0.777278 -0.289494 -0.257293 -1.34936 -0.287214 -0.159608 -9.5359 0.116802 -3.25901 0.00186389 -5.44889 -0.0343868 -1.15047 43.8958 -29.2388 12.8943 -9.20933 -32.6344 -9.24551 3.11565 75.3678 -56.454 23.3772 -20.1508 -64.0752 -22.1392 6.71351 -6.87019 -43.0294 0.192221 0.185406 1.20297 -0.798156 0.543926 -1.10628 3.30899 -0.225332 1.14775 -0.0968995 0.619102 7.72679 0.390148 1.99085 0.419536 1.07005 -52.6548 -0.716689 -17.8661 -0.0291487 -10.7332 -30.5398 6.75183 -12.3101 4.75127 -7.78306 -36.4093 2.07801 -10.3023 0.619335 -6.20047 42.722 -1.87071 14.6747 -0.722657 -0.746052 -0.651067 5.19204 241.51 8.20394 68.3577 2.74975 8.8235 2.64931 14.6063 1728.55 20.0806 584.349 4.41913 4.5301 5.89245 200.77 -876.408 120.017 -334.045 37.8507 84.6307 38.2921 -140.858 490.292 2009.2 -0.00327223 -0.00121494 -0.0236931 0.0176485 -0.0234212 0.0241404 -0.054081 0.000129752 -0.00239265 0.151996 0.0118297 -0.052172 -0.270906 0.0275151 0.282472 0.0823528 1.04862 -0.00614442 0.346411 -0.753198 0.178063 0.637165 -2.57975 0.618994 -1.09168 0.825302 1.64599 -1.23377 0.387259 0.416947 0.186041 -0.670358 0.00101778 -0.0943372 0.00341425 1.25545 0.00800402 0.0575956 -1.68028 -5.8167 0.404019 -1.94442 6.06433 -1.94653 0.78793 -34.808 0.106824 -11.5377 0.342626 16.6249 0.165586 -3.79833 17.2527 -46.4869 13.0957 -17.1606 -19.6248 -16.0666 9.27778 -7.38612 -28.4943 -0.489844 -0.0508053 -2.9601 -1.60374 0.541629 2.61403 -8.8377 0.0496366 -2.75329 -0.00768526 -1.63686 -2.155 -0.1189 -0.939099 0.268258 -0.712319 112.384 -2.58517 39.6859 -3.17104 23.134 -61.3247 3.96373 -20.7175 1.25164 -11.1581 -37.0144 0.0789481 -11.9333 0.0957062 -6.67278 -119.586 0.333503 -38.2359 0.18735 -0.253078 0.216622 -11.6556 -68.5562 -2.53977 -27.5392 -0.873794 5.66779 -0.79091 -12.2525 -3200.09 41.9025 -1113.73 18.9434 52.5493 16.4528 -403.637 -1758.73 65.5819 -593.617 31.5397 16.4921 24.7039 -203.149 -1438.37 -4150.53 -0.0197064 -0.0333729 -0.0371959 0.351968 -0.0449883 -0.321898 -0.345819 -0.120384 -0.136211 -0.175068 -0.0773885 -1.40354 -0.0382627 -0.528092 -0.178631 -0.327406 1.51395 0.957548 0.499841 1.51304 0.15613 14.4598 1.80357 5.09147 0.23831 3.2444 2.93395 -3.54832 1.26965 -1.41914 0.926768 -4.55147 -1.06443 -1.70299 -0.354454 -1.54832 -0.395981 -0.694519 -44.2705 -0.804674 -16.039 -0.254304 -3.77023 -0.317879 -6.20528 -46.2159 -19.6047 -15.3207 -6.51543 -30.9128 -6.51056 -5.0337 445.539 39.5082 154.829 15.8169 6.93735 13.8863 56.1991 -53.2479 -260.97 0.464091 -0.0378674 2.50376 1.65829 0.897883 -2.71853 7.83663 0.14423 2.44628 0.254719 1.47643 -1.63611 0.159237 -1.14924 0.119732 -0.881751 -105.929 2.86522 -35.7343 4.36435 -20.637 56.8119 1.93408 21.1228 0.878694 13.2538 -64.8666 -0.689922 -21.6569 -0.329549 -14.8269 99.2469 1.23919 31.7141 0.396489 2.2103 0.401848 9.6287 -53.0178 3.43517 -30.7281 1.18583 2.57557 1.12766 -19.1609 3361.21 -57.1299 1130.01 -20.7924 -86.3162 -19.0806 383.214 1459.75 37.8736 525.219 13.1422 19.6869 12.2635 200.211 1117.25 3540.7 -15 -0.0861313 -0.0679785 -0.758761 -0.451939 0.989488 0.675408 -1.52728 0.345141 -0.466307 -0.0197755 -0.258945 -2.93626 -0.150629 -0.826162 -0.516151 -0.442627 28.4803 5.27283 10.4462 0.241496 6.83604 -17.4124 -16.0225 -5.37159 -10.9842 -3.02259 -71.3362 2.9375 -21.7463 -3.03549 -12.585 -20.3113 3.04058 -6.39743 0.916984 -0.198161 0.970476 -1.87253 -95.1217 -3.26792 -28.4255 -1.20241 -11.1733 -1.12521 -7.28482 -801.762 -101.43 -285.548 -38.4597 -7.21986 -35.2072 -107.598 -503.151 -310.131 -160.056 -100.251 -213.511 -100.662 -47.5275 -240.106 -943.177 0.220976 0.293988 1.28228 -1.92573 -1.8543 0.757284 3.93935 -0.297002 1.40789 -0.343269 0.939229 12.3547 0.358543 3.50929 0.225029 1.92057 -51.3918 -2.10759 -17.0011 -1.49851 -9.70166 -73.2323 9.28538 -26.5712 6.43133 -17.9895 124.687 7.9375 38.908 5.46412 21.3397 52.6702 -2.55387 18.4517 -0.907132 -2.92588 -0.890144 6.78594 389.397 7.65676 117.099 2.51621 4.87536 2.39763 30.7017 1544.78 47.3926 512.649 17.2788 34.5246 15.5004 169.438 -2088.67 158.824 -740.17 50.2098 109.151 54.6834 -277.526 625.97 2720.86 -0.0578192 -0.0990099 -0.105173 1.01298 -0.106452 -0.928875 -1.04979 -0.0509688 -0.329463 0.00952428 -0.194458 -4.27261 -0.150494 -1.34397 0.171102 -0.807512 3.72657 0.414429 1.238 0.302214 0.627174 38.931 -0.199049 12.9991 -0.932673 7.69461 7.68228 -3.15563 1.37318 -0.952929 0.466762 -14.2952 -0.484616 -4.58097 -0.168634 0.069324 -0.142298 -1.40513 -138.283 -3.2619 -44.3721 -1.088 3.66678 -1.04261 -13.6479 -99.0317 -7.91629 -32.9625 -2.38577 -5.71156 -3.35456 -10.952 1122.15 0.111885 374.874 0.711011 -13.5332 0.556479 125.521 -173.032 -840.852 0.57282 -0.0315507 3.53776 2.51115 -1.41718 -3.09333 9.56597 0.0694639 3.36758 0.020483 2.0267 -1.35544 -0.000439013 -0.0253658 -0.335368 -0.12027 -153.553 2.89664 -49.6 3.64187 -28.3649 91.0704 -0.597872 27.7347 0.386954 16.1167 97.4321 -3.46988 29.1534 -0.734363 15.2353 119.812 0.601778 41.4504 0.216969 0.295648 0.176166 14.8226 -43.6731 -0.011275 -5.40287 -0.0210442 -7.22204 -0.0362734 4.32111 4998.6 -58.9891 1633.68 -21.2567 -73.6737 -19.4451 523.041 2477.1 -4.74258 780.951 -7.42704 12.7915 -2.56614 230.975 1333.89 4319.29 -0.370998 0.867091 -0.554642 -6.56295 -9.9065 6.41017 -6.312 -0.482843 -2.22326 -0.646459 -1.30458 37.4025 -0.302399 12.2849 -0.44807 7.75519 23.0818 -4.29752 5.54098 -2.17097 2.49598 -236.935 -4.94206 -82.6709 -1.43144 -52.343 701.313 -2.26318 222.426 0.741838 131.852 -80.5422 -4.119 -27.8765 -1.35862 -5.55436 -1.4384 -10.0073 1210.04 -6.48593 399.536 -2.24923 -9.34222 -2.31893 130.51 -720.427 88.3019 -195.817 32.8012 43.8442 29.98 -36.9881 -6415.34 -121.403 -2207.06 -60.9469 -48.8119 -51.6683 -781.095 -913.54 -229.511 -0.255382 -0.231111 -1.6074 0.73148 0.132029 1.04772 -4.54051 0.150207 -1.43361 0.0152492 -0.774766 -9.9704 -0.0162742 -3.11602 -0.152358 -1.63137 60.0768 4.4386 19.9991 2.32533 11.2239 27.5551 -3.14489 9.30656 -2.50059 5.9345 -9.45809 0.683765 -4.03333 0.306732 -2.21368 -60.5452 1.26639 -19.5035 0.372801 0.0683086 0.445508 -6.03531 -322.602 -0.394731 -103.108 -0.188799 -3.36734 -0.0602774 -31.5591 -1684.03 -89.1583 -562.009 -28.3381 -48.224 -29.2785 -187.554 778.508 -56.9923 261.984 -17.6008 -43.9512 -18.3571 88.9021 -717.632 -2900.58 0.034391 0.0320411 0.250401 -0.521155 0.140344 -0.0724288 0.604451 -0.137093 0.163595 -0.156058 0.0532284 1.38875 -0.293356 0.279934 -0.326058 0.0518401 -9.57013 0.623614 -3.30427 0.962891 -1.86933 -18.6144 0.235386 -6.08316 0.609502 -3.43513 -10.29 6.30299 -3.75345 3.52539 -2.38591 7.9678 -1.19843 2.32557 -0.4149 -1.36137 -0.37824 0.556053 45.1446 -6.35299 11.09 -2.19798 -7.04746 -1.99992 1.02098 274.322 -11.3539 93.7839 -3.90878 -17.9696 -4.01292 32.8034 -498.648 3.34928 -164.169 0.722117 9.85746 1.07542 -53.3909 93.3605 391.132 -0.583046 0.405232 -2.27496 -2.55052 -2.15792 2.6335 -9.99487 0.0183603 -3.62177 -0.104429 -2.37851 17.4393 -0.11167 5.48502 0.187391 3.12241 92.3613 -0.558272 30.0556 -2.13249 16.3941 -96.1408 -12.4728 -31.6372 -7.44921 -19.7595 157.117 0.184758 53.4801 1.47664 33.3853 -128.503 0.0944925 -45.4257 0.0934745 -0.994499 0.0193564 -16.8657 562.877 -2.28823 180.7 -0.903508 4.1784 -0.773408 55.6669 -2812.34 7.30377 -925.67 1.97725 37.8338 0.661981 -300.825 -2717.99 -247.1 -899.275 -89.2313 -150.404 -84.3927 -295.731 -1468.57 -3346.5 0.0199541 0.0330049 0.0417952 -0.375042 0.0726277 0.328987 0.346698 0.124471 0.128159 0.209103 0.0790913 1.37848 -0.222228 0.518894 0.0817343 0.318986 -1.78156 -2.16781 -0.701052 -2.86916 -0.425248 -14.744 -2.45772 -4.7683 -1.2172 -2.9575 -4.95206 -0.189658 -2.20426 0.642409 -1.34151 4.51785 1.08772 1.61952 0.353191 1.825 0.410528 0.614897 43.1803 -4.62386 15.6465 -1.35966 1.72213 -1.49335 6.03899 56.9558 46.3467 21.2847 15.979 61.322 14.6506 8.62116 -434.72 -52.9393 -143.206 -19.6818 -27.4015 -16.8659 -46.5281 52.3311 255.23 0.199416 0.27662 1.08325 -1.95386 -1.21075 0.597685 3.54452 -0.0344962 1.07431 -0.207078 0.660508 11.8846 0.0729968 3.37754 -0.397516 2.03642 -40.8161 -0.494827 -14.2679 -0.648289 -7.66587 -74.3981 4.51329 -26.4477 2.87936 -16.9675 84.9209 2.64351 26.3271 0.398051 14.5393 47.2517 -0.286608 14.825 -0.092274 -1.75995 -0.0808742 4.32048 382.95 1.58091 115.189 0.525112 -8.33897 0.500369 30.1062 1153.45 10.3463 398.152 5.0397 14.2925 4.39322 142.253 -2124.66 77.0951 -740.697 25.3927 47.613 26.0885 -268.477 559.918 2574.35 0.00244903 0.0071627 -0.0341988 -0.0676594 0.587094 -0.275536 0.0433747 0.028791 0.0184572 0.0949409 0.0190657 0.300266 -0.281106 0.079496 -0.0450108 0.0460513 1.40751 -0.633709 0.534824 -1.45427 0.292484 -2.59444 3.87483 -0.869775 2.53204 -0.53255 -38.9102 3.49762 -11.228 2.38712 -6.22643 0.576158 0.255931 0.227992 0.0976369 0.842199 0.104803 0.101266 9.44056 -5.89028 2.71811 -1.91139 -0.939996 -1.95643 0.620399 -43.446 12.9495 -15.8527 4.38988 29.824 4.3159 -6.18935 -74.614 73.4679 -25.1135 25.9096 47.9105 26.5087 -8.4309 6.80289 42.6031 0.313807 0.291285 2.13125 -0.852449 -2.31051 -0.405672 5.40203 -0.0919445 1.76373 -0.0457692 1.01829 12.1393 0.413904 4.12633 -0.0435072 2.61126 -93.286 0.451347 -31.4027 0.570841 -18.7028 -32.6172 -1.31384 -10.0685 -0.917307 -6.42132 154.661 5.58857 53.3604 2.06832 32.1595 69.745 -0.679097 23.01 -0.338818 -0.250307 -0.285479 7.43362 379.428 8.74133 128.202 2.8727 -0.778641 2.88128 44.0189 3062.39 -2.09035 1029.79 -5.48433 -5.59745 -1.92783 349.805 -936.024 -34.9138 -297.862 -9.25249 -24.244 -10.7801 -89.1939 800.418 3244.9 -0.0103378 -0.0038428 -0.0748479 0.0557468 -0.0739144 0.0761834 -0.170855 -0.0534709 -0.070892 -0.182142 0.0015021 -0.165018 -0.00471698 -0.0766696 -0.559258 0.101678 3.31267 -0.0640976 1.05616 0.418378 0.761113 2.01263 3.67984 1.03724 2.45613 0.910218 5.19455 -2.26045 2.15343 -3.28739 1.93553 -2.11782 -0.442035 -0.821395 -0.145187 -1.50701 -0.160977 -0.351641 -5.31465 -0.101509 -2.23688 -0.0318645 -12.0098 -0.0779707 -1.05617 -109.961 1.32636 -35.6035 0.214188 -9.39371 0.35517 -11.1793 54.4967 66.6846 24.7945 23.5682 44.5948 22.9669 12.5296 -23.3346 -90.0337 -0.329676 -0.047619 -1.90019 -0.824474 -1.1437 2.34797 -5.94797 0.200312 -2.03935 0.183322 -1.25273 -2.01985 -0.349756 -0.348821 0.0374765 -0.338954 72.1431 0.239844 24.616 -1.17063 14.078 -31.5267 -3.63996 -8.49929 -3.20315 -4.15589 78.159 -0.233946 25.6564 -0.0152571 15.3942 -80.4843 1.73009 -27.4144 0.608406 1.53007 0.644693 -9.56348 -64.2566 -7.43472 -14.5423 -2.55572 0.774633 -2.35451 -0.303649 -2054.25 -9.15706 -698.62 1.37836 17.3134 -0.736194 -243.796 -904.154 -74.8381 -264.041 -18.2665 -65.0661 -22.9723 -61.7551 -968.057 -2839.74 -0.00840217 -0.0234622 0.0372783 0.0283038 -0.257249 0.104218 -0.147446 -0.107941 -0.0520936 -0.186781 -0.0419651 -0.986732 0.0125197 -0.297909 -0.355374 -0.167017 -1.51731 1.87541 -0.464306 2.54477 -0.153852 1.1628 -3.37375 0.413322 -2.37678 0.254081 16.7767 0.0976558 4.64322 -0.139425 2.26285 -1.9406 -0.950578 -0.67361 -0.31608 -1.64408 -0.331397 -0.243839 -31.1237 0.26321 -9.73338 0.0988877 -7.48265 0.0976883 -2.82801 46.3182 -38.0488 14.6089 -13.8164 -51.6677 -12.5315 4.29974 35.8285 -69.1037 12.5305 -25.2903 -48.6582 -25.6005 4.644 -22.7032 -141.165 -0.404016 0.0323303 -2.16312 -1.37978 -1.2961 2.61705 -6.82221 -0.00682217 -2.39281 -0.0894514 -1.52925 1.39687 -0.0733334 0.0239501 0.133006 -0.235453 91.5168 -0.869122 30.6544 -2.95031 17.7211 -47.2702 -3.39508 -16.5855 -1.80239 -10.3897 93.6357 0.324118 30.883 0.590392 19.133 -86.3998 -0.0762809 -29.8309 0.00725265 -0.807223 -0.0282167 -10.6142 45.2653 -1.58009 5.55532 -0.487827 2.88276 -0.523874 -4.45593 -2903.91 15.3782 -971.651 6.50021 57.221 5.17907 -326.565 -1214.58 -62.1032 -420.055 -20.078 -34.731 -19.9508 -150.454 -972.63 -3084.33 -16 0.0597031 0.0532396 0.45977 -1.0037 0.329868 -0.12427 1.05866 0.0734971 0.337552 0.122268 0.107291 2.29963 0.0848922 0.814622 0.166884 0.327298 -17.2576 -1.04375 -5.90242 -0.906952 -2.99487 -38.6707 -1.42984 -11.9562 -0.891014 -6.82242 -23.7815 -4.05619 -8.49604 -2.38482 -5.2478 14.079 0.665097 4.56147 0.207044 1.09986 0.208924 1.43617 74.4978 1.84499 25.8818 0.532714 3.62457 0.575554 9.31803 485.826 21.0861 165.005 7.22652 18.6499 7.10266 56.9348 -1117.43 -30.8158 -355.977 -10.9648 -21.4073 -11.3474 -106.553 166.433 674.554 -0.159811 -0.215991 -0.838157 1.58098 -0.435785 0.31079 -2.84896 0.236469 -0.917389 0.120859 -0.440118 -9.07686 -0.0233137 -2.69334 0.150476 -1.56216 33.592 2.55386 10.4444 2.35892 4.92524 60.1217 -8.33554 20.8119 -4.40826 12.2957 29.3031 -3.5454 13.4676 -2.24231 9.88018 -38.0914 2.04018 -12.4459 0.625908 0.980474 0.706996 -3.97186 -286.087 -0.58023 -88.4497 0.103717 3.05381 -0.162141 -24.9626 -1009.74 -54.549 -321.699 -17.6062 -50.2094 -18.1412 -97.3308 1714.74 -143.938 588.602 -45.4206 -73.0355 -47.2532 208.077 -452.705 -1979.01 0.00629821 0.0170596 -0.0217267 -0.078604 0.403234 -0.17438 0.114352 -0.0749545 0.0359171 -0.0272682 0.0163158 0.736182 -0.0412587 0.257872 0.184958 0.161844 0.769833 1.90654 0.26811 1.4239 0.283874 -3.02092 -1.36828 -0.955303 -1.96908 -0.625908 -29.1 0.307516 -10.2458 0.211927 -6.61398 1.55717 -0.678063 0.499264 -0.226481 -0.245678 -0.227299 0.153491 23.8266 -0.887688 8.21296 -0.254703 3.99509 -0.258298 2.91586 -20.4579 -33.8956 -7.02842 -11.5533 -25.3002 -11.5183 -2.48531 -87.0755 -26.5985 -28.0632 -9.53125 -38.1786 -9.60261 -8.72677 18.8483 113.908 -0.343222 -0.0369922 -1.8672 -0.877054 -1.24757 2.24174 -5.73173 0.0268985 -1.93374 -0.0246468 -1.31453 -1.58921 0.1851 -0.695059 0.284238 -0.997846 81.0439 -1.20547 26.0052 -2.03279 14.5513 -31.8076 0.314163 -9.77892 -0.714839 -6.26612 85.7715 -1.24668 28.4221 -0.956598 17.0396 -71.789 0.21156 -24.1345 0.056194 -0.280466 0.0956011 -8.19229 -51.2053 3.97385 -20.626 1.31289 6.08418 1.33639 -9.36465 -2638.22 24.1164 -858.482 8.84659 41.2855 7.8809 -272.129 -865.159 3.5667 -274.43 2.44018 -14.9792 1.2431 -82.4292 -799.24 -2755.46 -0.186123 0.487754 -0.419871 -5.71291 -4.50723 5.24507 -3.16661 -0.200347 -1.04087 -0.0835778 -0.777191 21.0396 -0.0883875 7.2876 -0.0124424 4.21833 17.4733 -9.64043 5.1064 -5.87938 5.17517 -206.247 -14.8425 -70.6925 -12.1578 -42.0423 319.082 15.4558 103.711 7.49899 63.1683 -40.4065 -1.71011 -13.3514 -0.583517 -0.738608 -0.571683 -4.38029 680.667 -1.88598 232.88 -0.653879 -0.0874178 -0.594882 81.5731 -545.373 199.749 -167.209 56.9216 121.331 62.9042 -46.4072 -5584.42 -295.946 -1898.26 -114.514 -239.457 -106.63 -657.614 -458.306 49.5211 -0.264356 -0.239346 -1.66775 0.739241 0.295253 0.998288 -4.70005 0.267163 -1.47168 0.0299592 -0.844635 -10.3257 0.232943 -2.98416 -0.148872 -1.75721 62.3322 5.03048 20.6071 2.80611 11.4523 27.8474 -0.0495108 9.67729 0.498778 5.62514 -21.1509 0.536433 -9.21046 0.116886 -5.39589 -62.6726 2.30367 -20.0794 0.722564 0.196712 0.779918 -6.12682 -334.097 4.97948 -101.543 1.66401 -3.29501 1.66996 -27.268 -1747.25 -100.452 -580.439 -31.6514 -57.3876 -32.8881 -191.886 786.767 1.33341 269.886 0.212413 12.5759 -0.18631 95.134 -742.848 -3002.89 0.0338486 0.0315338 0.24637 -0.512781 0.13821 -0.07146 0.594918 0.074676 0.178121 0.0575554 0.078824 1.36677 0.157373 0.416459 0.0459059 0.240044 -9.41608 -0.285914 -3.09256 -0.0538626 -1.68834 -18.3153 -0.162808 -5.97487 -0.491512 -3.41272 -10.1335 -6.38653 -3.64991 -4.30888 -2.26148 7.84214 0.662485 2.43922 0.234023 0.515688 0.227951 0.700159 44.4299 3.41491 13.9691 1.12336 1.01326 1.07239 4.11118 269.907 6.01777 89.2449 1.61538 1.45326 1.79453 29.3181 -490.635 -3.74826 -161.343 -2.63468 -9.78886 -1.96195 -52.3704 91.8881 384.957 -0.582475 0.404823 -2.27259 -2.54756 -2.15941 2.6326 -9.98508 0.0669719 -3.75317 -0.0922897 -2.38722 17.4217 0.139265 5.52394 0.246486 3.26434 92.2651 -1.49979 28.0262 -2.27365 15.5517 -96.0295 -10.3584 -31.433 -5.65285 -19.8726 157.225 -0.435691 53.4042 1.0788 33.5107 -128.377 0.511217 -46.5378 0.276921 -0.890349 0.161165 -18.1165 562.309 3.11116 181.474 0.90523 5.44984 1.02618 56.1896 -2809.41 26.4203 -884.145 9.861 40.7051 6.96492 -260.333 -2714.85 -207.235 -895.075 -75.6104 -116.536 -72.4615 -291.956 -1467.14 -3343.27 -0.00700415 -0.0116506 -0.0145843 0.130224 -0.020183 -0.115836 -0.121695 0.140399 -0.0236334 0.112898 -0.0132934 -0.486597 -0.070843 -0.179114 -0.0220903 -0.122457 0.621673 -1.18218 0.155315 -0.788494 0.0594048 5.11946 -1.19113 1.23614 0.468926 0.699617 1.37617 -6.83137 0.831882 -4.06485 0.588865 -1.58582 1.21745 -0.382977 0.463131 0.977825 0.433892 -0.0291433 -15.2424 -1.48539 -5.43849 -0.357908 -0.466705 -0.396091 -2.04139 -19.8746 25.1455 -5.52367 7.64162 16.7453 8.10924 -1.12047 150.945 -21.8059 41.4783 -12.2782 10.4243 -9.08383 7.46053 -18.3689 -89.7952 0.182288 0.254965 0.94461 -1.85464 -0.378172 0.221718 3.24008 -0.0698181 0.955128 -0.0588258 0.510788 10.9541 0.0237564 3.29827 0.0755497 1.75314 -35.5924 -1.1466 -12.2829 -1.58368 -6.42023 -70.6198 7.3603 -24.4004 4.32393 -15.7337 26.5246 3.04074 5.15822 1.00271 0.886172 43.1931 -0.602239 13.3125 -0.186915 -0.449294 -0.187492 3.74157 352.97 0.522136 110.148 0.142582 1.80761 0.185159 31.9372 1005.83 22.4945 344.201 8.36606 31.649 8.22224 120.115 -2016.76 131.747 -689.675 41.5702 75.4817 43.8065 -241.663 511.825 2360.37 -0.00583251 -0.0182455 0.0937281 0.172671 -1.58258 0.759684 -0.1033 -0.0630108 -0.0149773 -0.0388828 0.00740952 -0.764865 0.0822077 -0.160337 0.199075 -0.0127868 -3.85752 1.14654 -1.34896 1.12744 -0.840286 6.62117 -1.28066 2.5578 -2.36458 1.70928 104.887 1.99495 34.348 1.09556 20.9725 -1.37216 -0.560308 -0.286348 -0.216534 -0.347776 -0.193805 0.0215805 -24.0478 1.71844 -6.04007 0.514654 4.16391 0.481676 -0.663184 119.072 -23.3441 41.0432 -7.50667 -22.92 -7.91677 14.55 190.42 -22.4525 70.5731 -12.5366 -43.7127 -10.3949 28.3793 -16.2015 -105.364 0.299677 0.287706 1.95514 -0.933425 -1.64827 -0.452894 5.1588 -0.103507 1.57512 0.000631005 0.890786 11.9901 0.279858 4.17137 0.053994 2.5016 -85.5777 -0.402181 -28.2281 0.110289 -16.7759 -35.7156 -0.334746 -10.9788 -1.076 -7.57114 110.332 3.09726 38.0148 1.29092 23.2023 66.6047 -0.783671 21.0341 -0.327199 0.142605 -0.345167 6.23293 374.766 5.94673 128.622 1.71959 1.25147 1.93029 45.2972 2809.34 15.9459 932.014 -0.461206 3.91208 3.65154 308.36 -1024.94 -17.1112 -325.275 -4.82165 -27.9159 -5.48419 -97.103 764.379 3128.24 -0.424147 -0.0655038 -3.19306 -3.69806 1.69507 4.12851 -7.00999 -0.169113 -2.41596 -0.228223 -1.41567 -2.81287 -0.141641 -0.934671 -0.412729 -0.559457 141.321 -3.65834 44.9667 -2.80769 26.8618 -133.511 1.74813 -45.8207 -0.436814 -26.914 -119.126 -7.32373 -41.025 -5.48056 -23.7232 -86.8919 -1.40454 -29.6298 -0.488079 -1.96202 -0.502357 -10.3237 -90.5928 -3.04512 -30.1375 -1.00593 -8.89605 -1.07775 -10.0058 -4691 77.0284 -1516.88 24.7799 56.3608 23.6322 -474.881 -3615.13 14.4603 -1229.84 8.80193 -24.9943 8.83997 -426.34 -957.39 -3423.72 0.448135 0.062226 2.63169 1.30762 0.108822 -2.49416 8.08518 -0.225847 2.3762 0.171778 1.35492 2.63943 -0.144281 0.623225 0.465226 0.168235 -99.9152 -0.796446 -35.3905 1.30241 -20.4611 50.0015 -1.22604 17.2255 -0.551018 9.18114 -7.4368 0.404553 -2.62284 1.30729 -1.48169 109.404 -1.93281 33.6934 -0.619942 1.7177 -0.725631 9.40565 83.9671 -3.03782 22.5535 -1.19653 9.89307 -1.00993 3.96148 2845.05 21.4955 992.206 2.37223 -17.9254 4.70159 360.669 1433.99 -15.123 490.383 -13.1093 -4.47021 -7.69647 171.765 1315.9 3851.47 0.0208211 0.0352449 0.0392591 -0.372082 0.049149 0.339876 0.36538 0.129844 0.115526 0.155935 0.0609023 1.48227 0.018253 0.417754 0.121199 0.236364 -1.59793 -1.45424 -0.516979 -1.57078 -0.143317 -15.2862 -1.74922 -5.37873 0.276443 -3.40089 -3.20529 -3.2814 -0.719125 -1.85645 -0.538701 4.80893 1.1479 1.55022 0.426612 1.38113 0.393881 0.481654 46.7539 0.383911 13.9956 0.133432 2.56333 0.0847249 3.63117 48.7794 29.7194 15.955 9.97404 32.0948 9.89509 5.12277 -471 -38.5324 -163.6 -15.77 3.51971 -13.8871 -59.2719 56.2599 275.681 0.549954 -0.0713144 3.08462 2.23427 -0.0548566 -2.95514 9.28652 0.0648418 3.03909 0.220178 1.84329 -3.08123 -0.0820091 -0.93678 0.145217 -0.703263 -130.504 3.22604 -44.0369 4.63659 -25.4208 76.5443 -0.597987 26.5708 -1.64636 16.2644 3.96305 0.305422 1.01114 1.07304 -0.361093 117.609 0.572888 38.7654 0.145235 1.92972 0.175079 12.6509 -99.8466 -1.78079 -31.3501 -0.649662 3.11641 -0.604648 -8.98775 4141 -63.9552 1392.43 -23.8169 -90.6816 -21.533 472.569 1966.76 -3.8522 675.292 -3.53263 -21.9563 -1.66484 238.311 1323.96 4114.35 -17 0.250285 0.251407 1.58621 -1.00606 -0.542972 -0.745062 4.43804 -0.125664 1.38816 -0.194565 0.759885 10.8593 0.0198328 3.16639 -0.476612 1.54076 -59.539 -3.22276 -18.9191 -3.02694 -10.3638 -38.7617 3.50368 -13.6556 0.687597 -7.71603 39.1451 -4.66214 13.293 -4.06588 8.12527 59.0215 -1.05766 18.8838 -0.34506 -1.65867 -0.348942 5.74435 351.791 0.482968 107.524 0.127296 -10.1972 0.105575 29.2558 1676.11 65.6499 542.163 22.7511 62.4269 22.433 169.766 -1120.06 64.2163 -389.01 20.709 8.99319 20.9069 -140.333 697.712 2923.64 0.00419946 0.00315011 0.0309044 -0.0452059 0.0219264 -0.0196781 0.074864 -0.146551 -0.0357175 -0.358772 -0.0382154 0.132381 0.281911 0.0951097 -0.718027 0.0286397 -1.2386 0.289796 -0.589478 0.642051 -0.348775 -1.7191 5.82692 0.0695024 3.38555 -0.289335 -1.47438 -5.29747 -0.0747906 -3.93735 -0.104307 1.00095 -1.3045 -0.206198 -0.473264 -3.19538 -0.563802 -0.416053 4.17243 5.92488 2.46308 1.77849 -15.0857 1.93995 1.49965 37.2309 -5.68296 15.9571 -2.34108 -12.7579 -1.83033 7.73416 -49.0308 110.378 -4.19368 40.5109 64.0648 39.8149 7.14886 11.896 43.5711 -0.603197 0.674631 -1.56467 -2.37423 -2.78549 1.69672 -10.9518 -0.36462 -3.79945 -0.398867 -2.52896 29.1126 0.551686 9.23102 0.0806265 5.17986 55.4403 -3.93354 18.1965 -2.75587 9.34537 -91.2468 -6.33897 -32.5647 -6.30556 -20.7292 201.019 3.15467 65.1612 1.27939 38.0664 -149.134 -3.53868 -51.0802 -1.09056 -3.79979 -1.25032 -17.9377 942.231 12.0039 303.928 3.98687 1.91028 3.88364 94.6035 -1473.3 61.1464 -486.463 21.7458 43.5063 20.4136 -159.212 -2630.11 -131.037 -918.937 -45.8379 -131.455 -48.6334 -335.186 -1805.15 -2699.41 -0.00846667 -0.0152702 -0.0136799 0.136764 0.0173547 -0.139148 -0.141392 0.0470701 -0.059686 0.0369094 -0.0484688 -0.656017 -0.0585966 -0.28603 -0.101759 -0.204712 0.593761 -1.39243 0.27549 -2.11795 0.266226 4.95995 -1.96167 0.470623 -1.9284 -0.0289508 -1.19315 0.38399 0.29664 -2.07334 0.173845 -1.77091 0.392709 -0.69542 0.133927 0.306348 0.123796 -0.302763 -21.1372 -1.25957 -8.49525 -0.450647 -2.19463 -0.512477 -3.81372 -19.3287 30.2035 -8.13349 10.5801 45.9431 10.0228 -3.85341 134.91 -35.2391 23.6764 -12.9107 -34.6535 -11.5184 -6.11715 -19.7158 -110.977 0.335575 0.277123 2.34967 -0.523345 -2.57055 -0.720756 5.70932 0.0436081 1.762 -0.0149626 1.02494 11.9539 0.155805 3.58349 0.00650292 2.0322 -97.7833 0.508264 -34.4045 0.330448 -20.6004 -18.8937 -3.66802 -6.08727 -2.21331 -3.60403 181.978 4.12691 59.8627 0.741171 34.9898 72.8519 0.381424 23.0968 0.113876 -0.0774679 0.118234 6.91064 386.729 3.37193 120.299 1.15278 0.243056 1.11337 34.3675 3052 -5.82953 1057 -1.49706 -1.2458 -2.36684 377.99 -511.575 -68.7785 -166.879 -24.4276 -41.7842 -23.3286 -53.3394 826.314 3520.86 -1.16867 2.14308 -2.70167 -14.2602 -13.3922 10.1907 -20.7781 -1.50844 -7.13582 -0.985299 -4.84036 92.4554 0.235221 30.7515 0.0392308 17.6968 100.975 -25.8744 36.9136 -15.9633 23.8239 -537.187 -23.0381 -179.727 -20.2064 -108.95 959.374 4.96094 319.062 2.94945 191.792 -277.064 -13.7247 -94.3658 -4.39 -9.0667 -4.62173 -32.8318 2991.48 5.47897 996.172 1.98304 1.59624 1.89839 331.432 -2830.47 473.09 -1006.27 155.533 290.299 156.127 -376.998 -15177 -477.637 -5075.28 -154.681 -441.96 -159.476 -1702.49 -3283.99 -2361.53 -0.361827 0.00853265 -1.98162 -1.14554 -1.34873 2.51155 -6.35942 -0.0691955 -2.2309 -0.204104 -1.40238 0.36983 0.0774651 -0.39072 -0.176665 -0.466746 75.7361 -2.2045 26.0502 -1.79319 14.8895 -40.9158 -3.55096 -12.7548 -0.573466 -7.57007 98.8882 -0.0954743 32.4987 0.556347 19.5118 -83.8291 -0.674769 -28.9467 -0.208326 -1.89944 -0.236418 -10.3172 12.0222 1.67997 -7.12973 0.510509 -3.82362 0.518858 -9.84578 -2170.93 37.6706 -740.293 16.0033 30.857 13.8025 -258.448 -1096.06 -65.294 -349.848 -20.2592 -12.5 -20.9402 -106.252 -982.245 -2958.16 -0.560251 0.0553856 -3.7437 -4.85501 1.37184 4.91596 -9.60411 -0.411784 -3.46922 -0.390488 -2.059 2.38353 -0.979909 0.871102 -0.749692 0.439152 151.991 -3.27847 47.6862 -4.25091 28.7349 -183.008 2.24982 -65.0337 1.67788 -39.6215 -99.8824 -0.981279 -33.767 -0.551151 -19.73 -123.479 -3.58992 -43.5558 -1.25657 -3.4425 -1.27401 -16.1787 76.9319 -21.0696 27.3102 -7.41907 -16.1116 -7.29391 10.2502 -4628.03 59.9214 -1487.29 24.5218 77.3153 19.6837 -461.837 -5173.81 19.5196 -1802.48 5.81159 12.5764 3.91925 -654.173 -1411.16 -4271.67 0.202902 0.282242 1.12185 -2.00025 -1.62641 0.795847 3.52537 -0.270884 1.29415 -0.343536 0.916702 11.7881 0.551622 3.31939 0.310005 1.82802 -47.8201 -3.29926 -15.8888 -2.41551 -9.01948 -78.6354 9.61905 -30.3998 7.23604 -21.2646 110.896 -1.35231 32.8444 -1.52401 17.6993 45.9393 -2.28825 16.3895 -0.756352 -2.89856 -0.783523 6.23121 369.257 11.6643 110.455 3.64709 6.60447 3.73022 28.6037 1528.79 74.1845 508.901 24.8597 56.0854 25.0821 169.013 -2318.54 164.386 -861.44 59.1131 123.697 58.274 -350.187 532.124 2427.07 0.00865298 0.0241852 -0.0388484 -0.0243192 0.246474 -0.0988793 0.153803 -0.00756178 0.0623682 -0.0921669 0.039288 1.03908 0.0118777 0.395936 -0.424224 0.255659 1.46379 0.259394 0.401608 1.096 0.26121 -0.926013 -2.70722 -0.275482 -1.24186 -0.210521 -17.2874 0.153237 -6.28557 -0.124606 -4.19547 2.05033 -0.0663371 0.783273 -0.00315717 -0.815622 -0.0127894 0.325878 33.4818 0.256273 12.2329 0.0865307 -9.09554 0.0366458 4.78038 -41.366 -4.92362 -12.205 -2.6933 -20.7229 -2.61712 -2.96195 -26.4451 -51.6519 -8.19678 -17.0891 -23.7331 -17.2617 -2.3405 24.2957 153.044 -0.394173 0.138451 -1.83309 -1.53296 -1.86771 2.46769 -6.9812 -0.0105932 -2.49289 -0.15556 -1.66589 5.80399 -0.0565626 1.37818 -0.291461 0.390425 75.4438 -1.32847 23.8462 -1.90716 13.286 -58.7824 -0.890829 -19.3347 -1.27384 -11.9217 123.784 0.507947 41.2492 0.299808 25.0993 -92.7331 -0.250313 -32.4643 -0.0458585 -1.61069 -0.0786826 -11.8034 182.481 -1.15012 49.2186 -0.395169 -6.04244 -0.448457 8.42483 -2328.75 22.4533 -750.515 7.42361 33.7572 8.3332 -232.927 -1690.53 -35.7356 -561.868 -5.99922 -38.8306 -9.44678 -184.813 -1094.93 -2611.97 -0.000131263 -0.000393682 0.00192774 0.00370046 -0.0327867 0.0154909 -0.00225963 0.0785181 0.00777401 0.1059 0.0150748 -0.0164067 -0.116786 -0.011406 -0.035407 -0.0278244 -0.0843784 -1.96595 -0.142576 -2.13206 -0.261975 0.141591 2.90704 0.0339766 2.05824 0.242709 2.19468 0.0605018 1.61118 0.716609 1.18815 -0.0291739 0.675778 0.063638 0.256185 0.911447 0.249075 0.0722827 -0.512811 -2.43369 -0.294733 -0.783261 -0.737964 -0.749989 -0.179648 2.76997 43.0325 3.43015 14.1989 46.6669 13.3704 2.86201 4.06325 55.6584 1.10685 21.6598 39.4062 21.2108 0.197359 -0.334809 -2.19662 0.431454 0.184386 2.94875 0.799211 -2.09534 -1.92697 7.13076 0.108301 2.32422 0.022244 1.46137 7.91791 0.193788 2.56609 -0.125837 1.70854 -130.508 1.14643 -43.9279 0.952479 -25.9389 28.854 -2.4685 9.51832 -1.84484 5.52798 147.256 1.11087 47.9631 0.254401 27.9711 88.3889 0.902138 29.0382 0.300888 0.261195 0.301533 9.40075 255.008 4.17191 83.44 1.36796 -2.6052 1.41696 26.7926 4332.07 -21.7421 1453.97 -7.52987 -15.7478 -8.25294 491.206 781.289 -40.8655 258.852 -16.7024 -29.6046 -13.805 85.3812 973.884 3828.01 0.0409525 0.0369925 0.303115 -0.615454 0.184212 -0.0991945 0.738859 -0.188249 0.299541 -0.361025 0.115709 1.5691 0.0173173 0.603811 -0.545179 0.160929 -11.5081 0.654122 -3.73207 0.617829 -2.05958 -23.5341 3.55167 -8.54788 3.12066 -5.29653 -12.5888 -1.05271 -4.33753 -2.40392 -2.79043 9.99779 -1.68863 3.82231 -0.57212 -3.24142 -0.582031 1.60513 49.9172 0.380443 18.3559 0.137555 -11.5467 0.0320744 7.24667 327.69 -11.6828 107.748 -3.84459 -10.9453 -4.12524 34.9392 -674.934 63.9903 -239.228 24.0074 56.8103 21.791 -89.5741 120.252 460.025 -0.464321 0.309318 -1.78498 -1.93669 -2.26836 2.34126 -8.14817 0.132935 -2.97835 -0.276461 -2.00451 13.0087 0.0393772 3.53724 0.0632921 1.64826 72.6527 0.178736 23.4255 -1.40487 12.7231 -79.5646 -3.48351 -25.5009 -2.8604 -16.2666 147.933 -2.21673 50.8406 0.240689 30.5469 -107.242 0.974505 -38.0986 0.520775 -2.7138 0.382893 -14.2746 410.324 0.828778 120.115 0.25844 1.46029 0.330472 29.0313 -2217.84 -9.28195 -723.798 0.839008 22.7873 -1.9819 -230.77 -2451.56 -85.0943 -800.281 -26.4418 -69.9934 -23.6858 -251.391 -1254.62 -2601.44 -0.0503226 -0.087056 -0.083504 0.859185 -0.095706 -0.804172 -0.849747 -0.040952 -0.27121 -0.0130786 -0.16496 -3.76137 -0.164756 -1.14682 -0.178455 -0.697572 3.53287 0.20893 1.27335 -1.12486 0.569187 29.435 -0.728124 10.0275 -1.10519 6.18209 6.91418 -5.81478 1.67594 -6.18458 1.02908 -10.7616 -0.348084 -3.48911 -0.126468 -0.116898 -0.124407 -1.09249 -121.886 -3.57041 -38.3406 -1.26133 -3.88053 -1.24536 -11.2002 -112.101 -4.53577 -39.4127 -1.11485 23.5948 -1.39528 -14.4828 756.315 -10.0148 256.423 -4.27024 -16.5299 -3.65948 88.2946 -121.147 -664.7 -18 -0.261416 -0.261948 -1.66952 1.01836 0.83067 0.655978 -4.63542 -0.00272538 -1.63101 0.0703945 -1.10388 -11.3146 -0.183092 -4.11514 -0.0255607 -2.87559 62.666 1.82304 20.88 2.12871 11.6409 39.2355 0.458862 11.335 0.70971 6.09895 -59.8864 5.27307 -23.1544 4.60674 -15.1743 -61.6464 -0.0831523 -21.3293 -0.0427771 0.554822 -0.0487464 -7.63565 -366.542 -4.01117 -129.655 -1.48241 -0.652251 -1.45933 -48.314 -1764.14 -39.6519 -588.792 -13.1971 -45.8643 -12.4474 -196.849 1133.75 12.1586 345.846 4.57826 17.9766 3.84841 93.4047 -728.742 -3051.5 -0.233153 -0.114753 -1.98174 -1.87371 1.60887 2.367 -4.15643 -1.03276 -1.42484 -0.299571 -0.807722 -4.8224 -0.189768 -1.58771 0.109976 -0.942129 79.4252 -10.2185 27.1301 -4.1256 17.8577 -71.2539 11.5642 -23.5037 3.19756 -12.9479 -108.184 -7.55576 -35.5509 -3.45214 -20.7621 -55.5727 -9.30416 -18.9281 -3.29667 -2.81146 -3.23596 -6.56741 -151.994 -4.03544 -50.2864 -1.67969 2.25345 -1.45281 -16.4808 -2387.43 196.798 -809.428 62.8904 75.7261 65.6468 -278.993 -2032.24 202.632 -675.498 78.0443 48.0185 71.6285 -223.124 -660.464 -2218.26 -0.796976 0.897208 -2.114 -3.25755 -2.69335 1.78153 -14.4702 -0.961129 -4.71761 -0.661212 -2.88112 38.7176 0.426226 13.0264 0.149856 7.9148 74.9046 -8.90847 25.6621 -5.43896 14.02 -125.195 -5.93769 -45.0493 -7.47632 -28.7411 194.37 2.16492 63.1499 0.818809 37.1217 -197.044 -9.02734 -64.7444 -3.12369 -6.23884 -3.05865 -20.9462 1253.1 9.33007 420.379 3.02765 3.46032 3.12121 141.951 -1990.55 146.285 -676.336 45.888 89.1738 47.8304 -233.832 -3608.62 -126.759 -1267.91 -46.6792 -157.78 -47.4883 -466.756 -2385.07 -3545.81 -0.0574061 -0.104864 -0.0639576 0.87724 -0.0519274 -0.894308 -0.958668 -0.0319196 -0.340604 -0.111202 -0.200676 -4.50501 -0.0902772 -1.63234 -0.575709 -0.973843 2.77602 0.354105 0.927965 0.407054 0.414052 31.8143 0.629892 10.3631 0.599158 6.58784 3.57005 -6.58122 2.3501 -5.18819 1.62869 -12.0072 -0.268706 -4.18004 -0.0814201 -0.941013 -0.0874948 -1.51117 -145.154 -1.94532 -51.2095 -0.626643 -12.427 -0.700801 -18.9675 -90.3676 -7.75482 -30.2131 -2.70162 -8.93083 -3.0321 -10.0516 865.343 13.5525 285.044 5.87102 12.882 4.73157 93.2657 -133.678 -756.428 0.255382 0.231111 1.6074 -0.73148 -0.132029 -1.04772 4.34496 -0.0158098 1.40634 0.035925 0.806713 9.9691 0.0823151 3.29275 0.0793518 1.8283 -66.8932 -1.22651 -23.7595 -0.712736 -14.2807 -26.4078 2.67441 -8.79524 1.71273 -5.63546 9.34675 -3.25804 4.00184 -2.096 1.60224 55.4425 -0.126531 18.1337 -0.055312 0.343517 -0.0333634 5.82628 322.518 1.78499 106.887 0.62751 1.79718 0.59921 35.3302 2087.86 28.7681 727.743 9.44126 18.6821 9.33517 263.062 -715.029 44.6874 -238.428 15.0718 28.3558 14.6718 -79.4018 628.849 2742.57 -0.479096 0.434864 -0.935409 -0.956134 2.62313 -2.01101 -8.51798 -1.30593 -3.05938 -0.485267 -1.96625 18.7606 0.506684 6.53157 0.459504 3.85493 34.961 -10.1091 11.9075 -4.74339 6.94033 -36.0179 5.56683 -11.7754 -9.8842 -8.18551 -187.912 3.15467 -59.4511 -0.903843 -32.8 -113.583 -11.7385 -39.8769 -4.2788 -4.44001 -4.17801 -14.6062 607.016 11.0117 208.429 3.92421 10.064 3.65952 73.5119 -980.003 185.299 -332.087 53.7832 85.8669 57.0011 -115.026 -1017.6 101.922 -335.111 48.1025 -190.285 34.5167 -110.143 -1346.28 -2480.78 0.500196 -0.0195375 2.8101 1.81351 0.265064 -2.76042 8.79137 0.141491 2.67905 0.206082 1.53587 -0.846815 -0.0382852 -0.990589 -0.140276 -0.977984 -107.4 1.74904 -37.7074 1.71941 -21.8193 64.7742 1.88259 20.9246 -1.07887 12.2678 -19.4344 -6.07349 -6.42639 -3.11364 -5.22645 115.887 1.3356 36.4574 0.387446 1.95727 0.433178 10.7323 -27.5276 -0.832421 -24.5306 -0.339236 -3.0514 -0.249095 -18.571 3078.55 -27.1039 1064.43 -12.6551 -28.0215 -10.777 380.666 1735.19 36.5942 566.926 11.1385 -15.6917 11.7946 181.299 1357.87 4063.5 0.0360896 0.0020797 0.24611 -0.0827894 0.295451 -0.297885 0.618666 0.0953104 0.0955844 0.228102 -0.0685345 0.0895003 -0.083419 -0.11746 0.214475 -0.396797 -9.99185 0.434403 -4.60698 -0.206727 -3.15415 -3.12072 -3.80348 -1.08349 -2.43395 -0.996426 -21.5116 -1.7995 -8.01366 0.298489 -5.84083 7.95412 0.820822 1.70953 0.252344 1.96128 0.280646 -0.0608877 2.88875 -1.79439 -2.20581 -0.673699 4.61575 -0.699735 -2.85472 304.245 -8.38234 127.657 -2.57563 4.78658 -2.46847 59.9346 -88.2257 -72.0757 -30.2562 -20.6805 -46.1983 -23.9148 -10.5781 90.9024 293.023 -0.195504 -0.274425 -1.03942 1.97408 1.08651 -0.606403 -3.39684 0.233348 -1.38207 0.280047 -1.04218 -11.4616 -0.488162 -3.95444 -0.55259 -2.6315 44.3063 2.36296 14.9261 1.66028 8.40716 77.6065 -10.5848 29.0611 -8.24966 20.1834 -74.0827 -0.349172 -20.9638 -0.0836563 -12.0971 -44.2645 1.96453 -16.9656 0.696897 2.35014 0.683964 -7.14013 -359.03 -10.335 -122.578 -3.47802 -11.6668 -3.49565 -42.7176 -1416.45 -53.945 -475.87 -19.3557 -39.6509 -17.8809 -161.08 2288.2 -183.691 831.673 -64.9558 -143.863 -65.1713 327.583 -512.723 -2346.38 -0.0232197 -0.0391125 -0.0435294 0.417672 -0.0715606 -0.37738 -0.412718 -0.0951109 -0.136019 -0.201661 -0.0790138 -1.68041 -0.0568637 -0.539167 -0.648855 -0.314068 1.64017 1.294 0.535245 1.86498 0.155925 15.9039 2.01329 5.38884 1.38172 3.42289 5.01917 -8.81337 1.51473 -6.13081 0.774071 -5.50191 -0.847601 -1.82332 -0.293246 -1.80158 -0.282826 -0.597981 -54.147 -1.22334 -17.6104 -0.43855 -13.9668 -0.344704 -5.55815 -46.3504 -24.4197 -15.2816 -8.506 -35.2192 -8.00747 -5.06699 454.184 40.2185 153.295 13.7428 27.8467 13.6623 52.2859 -65.1959 -323.179 -0.66947 0.29025 -3.34489 -3.21832 -0.27265 3.23185 -11.857 -0.602249 -4.09821 -0.302274 -2.45376 12.1675 0.0891759 3.79152 0.0337169 2.26827 137.664 -5.9621 44.1771 -4.46824 24.7264 -123.408 8.20075 -38.5857 2.79694 -23.3843 18.0701 4.97343 9.76924 3.24227 6.92387 -157.5 -5.59903 -53.9357 -2.00966 -3.07273 -1.93433 -19.025 382.554 1.94348 122.095 0.758633 0.846533 0.778191 36.9504 -4249.33 113.777 -1383.16 36.3775 81.9328 38.1712 -438.98 -3549.12 118.065 -1141.14 51.1553 23.378 46.0669 -348.037 -1859.65 -4255.07 -0.00466817 -0.0147563 0.0763539 0.138861 -1.28266 0.616297 -0.0803604 -0.0633491 -0.0353722 -0.116787 -0.0244932 -0.614967 0.0910367 -0.219487 -0.132839 -0.131791 -3.34206 1.07295 -1.04087 1.26638 -0.593016 5.31323 -3.31307 1.68431 -2.87933 1.15293 85.859 -1.17791 28.4724 -1.44938 17.5668 -1.03752 -0.546933 -0.420923 -0.199668 -1.00735 -0.212 -0.188618 -19.2215 1.89107 -6.71237 0.581138 -2.77451 0.582897 -2.45668 109.713 -23.2028 35.0514 -6.68671 -27.468 -6.67037 10.6856 152.475 -61.7912 49.3661 -22.0427 -53.9952 -23.0686 15.4607 -11.907 -80.4523 0.320998 0.172689 1.97371 0.157096 0.241476 -1.78266 5.30522 0.041238 1.80397 0.118675 1.0959 7.41563 0.155361 2.67086 0.245533 1.62511 -87.3536 -0.684957 -29.5844 0.096834 -17.5257 5.67164 3.31352 1.63045 3.0873 0.490776 -16.9704 -1.2801 -4.57445 -0.00508383 -3.01195 65.7605 0.346116 22.222 0.11338 1.03825 0.123253 7.59904 238.832 3.34614 83.8915 1.14579 5.36236 1.13786 30.7788 2899.61 17.5857 977.221 5.41871 1.4246 5.0268 332.854 153.573 60.5404 46.5394 18.2343 56.4574 20.3649 12.5365 724.561 2952.13 0.0445545 0.0403034 0.330463 -0.670892 0.199083 -0.105698 0.803846 0.0738077 0.27251 0.167671 0.0975668 1.70954 -0.334144 0.530571 -0.318953 0.130205 -12.5464 -0.219779 -4.45058 -1.3945 -2.61275 -25.654 -4.89158 -8.61138 -3.50136 -5.05972 -13.6051 0.440321 -4.13014 -0.117944 -2.42453 10.8771 0.676207 3.67699 0.2573 1.52926 0.224349 1.24348 54.3849 -7.07231 17.2993 -2.43249 -6.74741 -2.47599 5.2022 357.255 4.97279 124.717 1.59713 27.3256 2.09522 45.375 -735.729 -97.7913 -247.269 -33.5152 -70.0553 -33.529 -83.5249 130.829 500.684 0.596364 -0.394403 2.31277 2.5673 2.10784 -2.57921 10.4653 -0.116335 3.61809 0.293062 2.21005 -16.5871 0.0108973 -5.58998 -0.357803 -3.62065 -94.1347 -1.26062 -30.8174 1.84712 -17.2779 105.472 5.40629 33.2154 4.54435 21.3213 -137.464 2.77251 -48.7669 0.800548 -30.2592 137.739 -0.774276 47.1146 -0.517317 2.94138 -0.280039 16.5554 -523.192 0.228195 -175.86 0.0902012 -7.68889 0.0656736 -59.5846 2873.61 32.9685 947.283 8.17831 -30.0717 10.034 308.596 3249.82 128.999 1048.77 37.9411 108.243 36.6972 321.694 1611.42 3350.57 0.00913302 0.0250216 -0.0352437 -0.0855059 0.492349 -0.211969 0.15422 0.0366981 0.0652132 0.0942968 0.0333778 1.08109 -0.0475482 0.42567 0.244765 0.218834 1.49109 -1.70372 0.391904 -2.40799 0.256287 -2.92937 2.38609 -0.928637 0.567822 -0.561803 -35.5692 0.112645 -12.5902 0.288487 -8.01777 1.95312 0.310264 0.768251 0.101255 0.797322 0.109912 0.333623 35.0324 -1.02399 13.0949 -0.293827 5.29498 -0.308574 5.31175 -47.3134 35.9914 -13.5561 12.3384 50.8539 11.7692 -3.01941 -75.2684 40.6283 -24.3322 14.1446 9.48757 13.7435 -7.60892 21.9869 149.038 -19 0.291553 0.284292 1.94713 -0.985983 -1.8913 -0.431428 5.1698 -0.0142752 1.83768 0.0114884 1.1306 12.2797 0.245538 4.52283 0.41472 2.71637 -73.0859 -1.96058 -23.571 -2.65293 -12.9683 -37.9881 2.16959 -12.4754 1.86659 -7.73912 136.352 -3.77741 47.2916 -4.6471 29.218 68.7532 -0.0607742 23.9536 0.00331797 0.179139 -0.0186071 8.69198 397.808 5.36466 141.938 1.97161 9.06548 1.96581 53.6517 2057.47 43.1374 672.039 14.8813 56.686 13.8316 214.309 -1097.71 38.5817 -363.76 11.5393 31.7904 12.9949 -119.512 812.753 3376.61 0.0208956 0.0156893 0.154068 -0.22534 0.108595 -0.0970994 0.372506 0.0150498 0.0840888 0.118801 0.0378864 0.659331 0.630766 0.319974 0.982955 0.210546 -6.1748 0.147526 -2.14844 -0.16467 -1.20515 -8.56927 2.18736 -1.89549 0.794116 -0.706117 -7.30217 -3.34484 -2.25569 -1.70752 -1.54697 4.98051 0.142985 1.30766 0.0204603 1.07159 -0.0147162 0.17506 20.7809 13.2603 9.03738 4.50334 20.6619 4.52731 4.4649 185.607 -2.33654 63.7144 -0.389412 3.84001 -0.309658 22.4397 -244.406 39.5161 -63.5328 20.2619 13.5624 17.9893 -8.24632 59.1919 216.85 0.918865 -1.06713 2.51252 3.95099 2.33683 -1.85642 16.6832 1.04265 5.48521 0.666929 3.36607 -46.0501 -0.386173 -15.1323 -0.473178 -9.24501 -89.0251 8.03104 -30.7376 5.50243 -16.9515 151.845 8.72943 54.2736 10.1608 34.5246 -168.642 -10.4364 -53.461 -6.18236 -31.7538 227.18 9.81357 75.0648 3.32336 6.32687 3.28433 24.5976 -1490.41 -8.49113 -492.201 -2.68212 -10.4795 -2.80233 -161.006 2365.8 -128.565 808.049 -41.6972 -88.9439 -42.5398 282.268 4376.8 183.1 1530.8 66.8113 212.369 68.1425 558.895 2749.84 3971.81 0.0144348 0.0369906 -0.0482739 -0.210045 1.10279 -0.496968 0.241058 0.0246508 0.0787955 0.0549898 0.0484023 1.58914 0.153531 0.563771 0.313486 0.372248 2.09528 -0.159282 0.996701 -0.164063 0.791413 -7.61756 -0.111762 -2.56361 0.491752 -1.78758 -75.8176 0.603498 -24.4825 0.482439 -14.8485 3.01922 0.20638 0.993882 0.0673326 0.462299 0.0656869 0.324337 51.2031 3.30006 17.8056 1.0731 6.75515 1.10128 6.45081 -68.2076 3.40388 -29.2344 1.06322 3.48733 1.35032 -13.9787 -207.196 -2.53673 -69.7424 -0.563321 8.434 -0.868382 -23.436 33.6135 222.022 0.264356 0.239346 1.66775 -0.739241 -0.295253 -0.998288 4.49764 0.0107552 1.53419 0.0762033 0.901016 10.3243 0.144823 3.96612 0.340512 2.43988 -69.4046 -1.31828 -23.3374 -0.725753 -13.6135 -26.688 1.39096 -8.89879 0.710324 -5.90642 20.9019 -2.9866 7.793 -1.58689 4.52995 57.3906 0.0997319 19.4381 0.0222665 0.687488 0.0305081 6.68685 334.01 3.1335 122.689 1.0994 7.43288 1.14012 48.4284 2166.24 30.7995 727.721 9.53607 19.0975 9.70695 246.403 -722.615 21.4819 -241.143 8.94243 10.2344 7.62593 -80.589 650.946 2839.29 0.347931 -0.118281 1.75811 0.0731329 -2.46808 -0.226712 6.18595 1.21976 2.06866 0.537911 1.11275 -5.1028 -0.300207 -2.19246 0.0186648 -1.44867 -65.7096 3.84622 -24.1815 -0.634911 -15.5363 2.75494 -14.9047 3.41991 -0.0457113 4.44604 176.804 -7.49795 59.6901 -2.26453 36.6665 82.4863 10.9371 27.5983 4.13331 4.87345 3.85114 9.27703 -165.106 -6.49801 -65.663 -2.41267 0.361217 -2.35946 -28.979 1841.93 -65.0822 657.82 -18.1633 17.0813 -19.2967 248.189 77.8347 -280.508 73.0821 -106.459 -0.546255 -97.7133 55.7603 977.697 2475.02 0.51245 -0.024489 2.89873 1.90096 0.107255 -2.79729 9.00674 0.339291 2.95123 0.344612 1.75845 -1.06143 0.18083 -0.0984713 0.251367 -0.0329781 -110.787 5.13594 -38.4605 3.62828 -22.1402 67.8977 1.61554 21.4255 -0.389319 12.7622 -7.8639 6.17048 -3.07068 4.74239 -2.53214 118.726 3.07611 39.1657 1.04699 3.17824 1.01835 12.8141 -34.5041 3.91545 -5.9734 1.35742 5.4332 1.27692 1.84676 3175.65 -91.6268 1089.67 -33.8261 -64.3467 -31.6407 384.772 1818.86 31.9683 585.189 8.45129 -3.20474 9.66358 180.865 1391.14 4148.07 0.0501477 0.00333565 0.340536 -0.113684 0.404516 -0.408698 0.859657 0.146632 0.378571 0.188642 0.15092 0.143551 0.311393 0.22907 0.522938 -0.0884346 -13.8255 0.373791 -3.96678 0.530241 -2.43495 -4.28527 -1.40869 -1.95171 -1.36136 -1.28396 -29.4525 1.68407 -9.86204 1.88876 -6.16213 11.0525 1.26223 4.48187 0.441801 1.62545 0.464604 2.04918 4.6333 6.70139 5.44495 2.34328 11.2536 2.43795 4.50608 420.976 -6.98471 127.759 -2.37659 -9.94715 -2.47772 34.361 -121.149 -27.0859 -50.2901 -7.42261 -26.1039 -8.15637 -23.4957 126.312 408.574 -0.175798 -0.248637 -0.889396 1.84841 0.185775 -0.172008 -3.05444 0.180629 -1.01486 0.133181 -0.612343 -10.3846 -0.435984 -2.92241 -0.331341 -1.60849 37.9115 2.67506 11.6914 2.54729 5.9816 72.6661 -11.5658 27.5858 -7.80853 18.0634 -12.6669 0.170662 0.679974 -0.950796 2.34418 -39.8027 1.51285 -13.2757 0.535087 1.0826 0.525683 -4.43143 -325.292 -9.23215 -97.2674 -3.18275 -7.03447 -2.96429 -25.101 -1212.01 -60.0798 -384.16 -20.4577 -57.9403 -20.6003 -114.921 2142.53 -204.527 786.094 -69.415 -136.357 -72.5024 311.338 -461.041 -2115.77 0.000679693 0.00115133 0.00128907 -0.0121424 0.00145497 0.0111377 0.0120812 0.0492599 0.00758725 0.110111 0.00455155 0.0494649 0.184131 0.0324288 0.471229 0.0276625 -0.0485715 -0.268331 -0.00896766 -0.569734 0.0212042 -0.462351 0.0171889 -0.0984376 0.682341 0.0291482 -0.10205 4.6146 -0.109795 0.326546 -0.0804996 0.161054 0.437854 0.0854171 0.155767 0.978861 0.163535 0.0527155 1.59389 3.9555 0.874071 1.33739 10.1236 1.39559 0.521513 1.37261 5.0565 0.322873 1.52924 10.7361 1.38162 -0.00379265 -13.2039 0.272368 -3.34801 1.10834 12.9461 0.471276 -0.328049 1.90843 9.48195 -0.53011 0.182826 -2.48732 -2.16926 -1.46123 2.75686 -9.38878 -0.218505 -2.75432 -0.288211 -1.66309 7.66421 -0.167075 3.25561 0.151652 2.33014 102.369 -1.9967 33.5403 -3.14389 18.424 -83.1817 1.37484 -26.4365 0.235624 -15.5944 96.8443 -1.58232 33.6549 -0.645448 21.6788 -124.714 -2.14545 -38.362 -0.628639 -2.86577 -0.563221 -10.6473 240.968 -3.45515 95.0868 -1.19352 3.26675 -1.1558 41.8871 -3159.87 34.4611 -1042.73 11.1078 57.2478 11.952 -340.995 -2392.24 -0.0400603 -777.381 -1.19919 -15.8701 2.54477 -241.979 -1472.54 -3523.83 -0.00292829 -0.00893709 0.0446223 0.0840303 -0.755626 0.359119 -0.0504091 -0.0266387 -0.0206478 -0.0323513 -0.0137774 -0.372453 0.332178 -0.138554 0.292799 -0.0758428 -1.95315 0.373285 -0.697749 0.851882 -0.430188 3.21525 -2.35335 1.11791 -0.99705 0.733125 50.5801 -2.67232 16.6622 -1.91751 10.2244 -0.650827 -0.230334 -0.250779 -0.101232 -0.279796 -0.103593 -0.108538 -11.6415 6.91817 -4.18248 2.22176 6.09727 2.30952 -1.59741 64.1178 -8.0064 22.4422 -1.96024 -18.4993 -2.42271 8.24774 92.2687 -44.0591 31.761 -17.9724 -18.4151 -17.3415 11.2444 -7.46911 -49.4808 -0.297367 -0.159178 -1.82498 -0.117018 -0.49513 1.8058 -4.91466 -0.0378402 -1.54357 -0.172418 -0.898879 -6.83543 -0.109092 -2.0594 -0.505498 -0.978338 80.7714 0.58291 26.913 0.0470647 15.7749 -4.2247 -0.902351 -2.01841 -1.21223 -1.13003 34.7967 0.247969 12.2853 -0.236439 8.16499 -60.9194 -0.317645 -19.5316 -0.0977252 -1.47813 -0.0998395 -5.99126 -220.146 -2.35188 -68.6861 -0.804816 -10.937 -0.83197 -19.7429 -2681.12 -15.1445 -893.8 -4.42744 -4.34017 -4.28004 -298.076 -114.394 -16.8298 -49.1783 -6.49708 -22.424 -6.15535 -23.6632 -671.22 -2732.46 0.0814902 0.0573504 0.721889 0.549585 -0.781476 -0.758162 1.47023 0.232986 0.537263 0.00587678 0.316748 2.43262 1.48021 0.913134 0.421389 0.600731 -27.4074 4.16522 -8.81771 1.09564 -5.9483 21.0153 1.61833 7.35917 3.5401 4.62059 53.4053 3.07694 18.4328 -2.62113 11.2787 19.8943 2.12076 7.07561 0.59286 0.0835826 0.617076 2.65038 77.388 31.4133 27.9705 10.6863 8.96129 10.6418 10.7658 780.416 -77.3197 255.271 -28.9158 -18.9337 -27.7317 81.2459 602.698 34.4374 208.388 25.3321 70.2332 17.5799 74.223 239.287 859.266 -0.788053 0.591215 -3.25624 -3.90603 -1.05072 3.06766 -13.8292 -0.364483 -4.44798 -0.46898 -2.74012 24.8643 -0.00851271 9.07755 0.172786 5.667 132.536 -4.06305 43.5017 -4.7641 24.3582 -160.471 -2.24927 -49.7862 -4.26568 -31.5971 68.5235 -2.73522 28.9683 -0.852331 19.7742 -182.012 -3.52379 -59.3361 -0.914014 -4.60385 -1.09232 -18.8318 784.272 -0.177573 278.296 -0.066358 3.88065 -0.0367006 104.05 -4045.87 72.3906 -1336.01 29.2762 86.368 25.0178 -436.844 -4944.45 -73.5075 -1580.25 -11.9044 -110.286 -14.9871 -474.837 -2129.37 -4200.76 -0.0126857 -0.0221111 -0.0242037 0.217904 0.0154395 -0.210935 -0.214211 0.037001 -0.0783813 0.0297696 -0.0423789 -0.955339 0.26938 -0.33019 0.335597 -0.168035 1.02401 0.00520987 0.308059 0.746502 0.101431 7.46523 1.1735 2.99665 0.861334 1.86743 -1.11541 -2.29116 -0.610733 -1.96635 -0.379207 -2.71287 0.311813 -0.964096 0.103416 0.249712 0.104474 -0.3626 -30.9575 5.81663 -10.5786 1.93196 7.24354 2.01135 -3.69816 -32.4926 -0.143857 -10.1329 0.104735 -15.8495 0.0175083 -2.90529 191.815 20.725 72.8018 6.59927 15.3634 6.77759 29.9672 -30.5396 -168.072 -20 0.0728875 0.126811 0.123262 -1.23998 0.0986532 1.15469 1.29244 0.123514 0.394509 0.0701114 0.210394 5.47748 0.379335 1.68397 0.166008 0.908422 -4.62669 -1.13254 -1.14176 -0.397722 -0.284768 -47.7744 -0.255667 -16.1868 0.978435 -9.69926 -7.11231 5.41819 -1.34023 2.38424 -0.617453 17.1881 1.11152 5.41288 0.383818 0.640927 0.361405 1.58919 177.446 8.22006 56.1108 2.8139 3.6338 2.75536 16.6345 130.248 21.6565 35.9671 7.22554 7.9009 8.48264 7.0677 -1380.49 -8.96653 -467.056 -3.8604 13.6071 -3.84691 -160.06 203.186 1033.4 0.339881 0.0428196 1.94933 0.884298 1.13273 -2.38493 6.05907 -0.369487 2.31788 -0.121929 1.42285 1.79947 0.304961 1.08291 0.269725 0.877332 -78.1262 -3.27264 -26.0984 -0.827099 -14.9033 33.6283 3.78845 9.8037 2.89969 5.1 -76.1672 -0.440122 -25.137 -0.415532 -14.7588 81.0115 -3.14968 29.739 -1.12782 -0.880939 -1.1302 11.7471 56.716 6.4258 29.0698 2.08798 5.68893 2.09962 16.2509 2348.38 73.4228 784.407 23.0496 23.4085 23.0109 262.707 959.118 80.1753 294.295 13.6604 61.1666 22.1049 80.3553 962.796 2818.12 0.0231309 0.0201095 0.168471 -0.302739 0.10115 -0.0743657 0.419973 0.245537 0.136771 0.257112 0.0506249 0.867793 0.36751 0.296913 0.410489 0.13655 -5.96938 -0.754573 -2.12294 -0.795727 -1.25867 -11.6349 -4.24843 -3.82569 -3.40065 -2.32623 -7.29969 -0.664973 -2.31446 -0.613094 -1.41669 5.71887 2.23779 1.87774 0.712425 2.34097 0.755256 0.607111 28.0862 7.93264 9.52888 2.58151 8.86209 2.68271 3.28248 158.633 14.2879 55.2786 5.0488 14.6699 5.02605 20.0278 -335.366 -82.8147 -110.897 -28.0698 -66.6589 -27.6545 -36.4787 69.2226 267.037 -0.265737 -0.299805 -1.72049 1.43642 2.1582 -0.171682 -4.43774 0.0586873 -1.43044 0.0465817 -0.858852 -12.8799 -0.073148 -3.86419 -0.170392 -2.25182 74.676 1.47904 25.4037 1.13383 15.1243 52.0936 -1.39586 17.9261 -1.1057 11.998 -148.378 -3.15657 -50.0362 -0.541492 -29.5317 -55.582 0.479937 -18.1287 0.156703 0.331141 0.162487 -5.7693 -414.996 -1.58878 -129.167 -0.547425 -3.83316 -0.486446 -36.8085 -2430.93 -33.982 -822.317 -12.889 -27.2142 -11.3117 -282.393 1416.93 -21.8228 484.096 -8.35819 -16.7466 -7.51733 169.197 -618.805 -2945.59 -0.0185979 -0.0130762 -0.166163 -0.129194 0.1755 0.178234 -0.316417 -0.154236 -0.0806233 -0.000879822 -0.0111391 -0.564051 0.56518 -0.17471 0.346308 0.00137083 6.91501 -5.6424 2.55447 -0.549636 1.73074 -4.66413 16.2147 -2.35568 11.5739 -1.15449 -12.4242 -18.2142 -4.68146 -7.80874 -2.17928 -4.03754 -1.31263 -1.13519 -0.460749 -0.0102453 -0.433054 -0.239184 -18.248 12.1891 -5.79763 4.21533 7.46427 4.21461 -1.75417 -215.83 117.071 -77.2762 40.0522 11.0386 40.3011 -29.2204 -126.288 292.056 -56.5928 98.4764 208.468 96.1779 -28.3823 -45.7953 -188.006 0.361827 -0.00853265 1.98162 1.14554 1.34873 -2.51155 6.43302 -0.0232077 2.18396 -0.0533364 1.45936 -0.368109 -0.106899 0.480367 -0.389608 0.724783 -74.0634 1.26946 -26.5706 1.34907 -15.6367 43.1527 3.64891 14.4673 0.359524 8.47483 -96.6181 0.0189128 -31.726 -0.295961 -18.6774 85.7808 -0.108696 28.9911 -0.108044 -0.378859 -0.0318261 9.87726 -11.9105 -2.30748 9.0366 -0.745832 -8.40708 -0.729116 11.5109 2076.09 -16.0653 728.646 -7.22669 -19.3313 -6.34288 267.49 1219.18 72.2392 408.26 22.085 11.7015 22.9622 137.169 1016.75 2964.14 0.594257 -1.25418 0.578171 5.59825 11.3027 -4.99288 10.4446 0.83751 3.74794 0.925998 2.25793 -54.3597 -0.110343 -17.3915 -0.347704 -10.5703 -22.0973 4.52458 -7.2608 3.99345 -3.9692 199.956 15.1185 69.198 11.7294 44.018 -828.713 0.271804 -272.55 -2.14264 -163.245 137.679 7.46949 48.2792 2.46981 8.31134 2.62849 17.6473 -1767.08 -2.56618 -573.529 -0.975729 -8.26771 -0.821329 -180.68 633.405 -85.1627 209.499 -27.4529 -75.3184 -28.4803 68.6334 5356.47 279.178 1832.31 91.6802 220.511 95.9898 642.322 1613.22 707.259 -0.487026 0.0687638 -2.62043 -1.85216 -0.840156 2.8396 -8.34885 -0.334752 -2.5375 -0.199857 -1.55804 2.95926 0.0997421 1.61729 0.0653337 1.05806 106.387 -6.20116 36.3318 -3.58766 21.15 -69.8165 1.55434 -23.6763 0.655382 -14.711 61.1712 0.493283 20.3471 0.583728 12.8964 -107.34 -2.92177 -33.7635 -0.973367 -1.79606 -0.982783 -9.81634 95.5145 2.16567 45.4355 0.932792 1.43063 0.858472 24.4535 -3239.42 121.24 -1100.99 40.5298 66.5449 40.3773 -379.863 -1973.78 20.5652 -666.269 15.288 5.08582 9.10894 -227.761 -1226.72 -3648.18 0.000450205 0.00126696 -0.00578123 -0.0120147 0.100617 -0.0466088 0.0078222 -0.0208578 -0.0045903 -0.0719354 -0.0225008 0.052916 0.388078 0.043818 0.224986 0.017062 0.246431 0.6352 0.145848 1.62541 0.300224 -0.472333 -4.05451 -0.124089 -1.93828 -0.265588 -6.86052 -1.36008 -3.82699 -1.82367 -2.88871 0.101932 -0.181056 -0.028458 -0.0804581 -0.62474 -0.080034 -0.0515879 1.65757 8.10489 1.09971 2.71255 4.69897 2.65119 0.724079 -7.87829 -13.558 -3.98588 -4.01957 -34.6661 -3.82601 -2.26053 -13.9266 -79.8455 -4.02423 -29.1808 -38.211 -29.9545 -0.897595 1.18069 7.40486 0.434144 -0.0859458 2.23068 1.62996 1.43627 -2.71545 7.7167 -0.116674 2.73355 0.14904 1.65658 -3.69252 0.0364395 -0.748562 0.285422 -0.417138 -84.0508 -2.25129 -27.7101 0.171151 -15.1644 62.0648 1.6106 18.8089 3.4971 10.7067 -100.738 1.03022 -33.6161 0.734886 -20.4433 102.871 -0.993441 35.7829 -0.350808 1.49962 -0.351426 12.8417 -118.983 0.778802 -29.3266 0.26439 6.0691 0.246757 -3.0489 2375.24 44.522 788.412 14.7381 1.05668 14.1712 259.285 1772.45 38.0316 555.947 5.89825 72.5919 10.4987 162.168 1218.98 3269.32 0.00678428 0.0187386 -0.0262478 -0.0628654 0.359619 -0.153587 0.120157 0.132864 0.0591397 0.200999 0.0701967 0.78554 -0.00323355 0.276991 0.298782 0.215459 1.08027 -1.74033 0.282311 -1.87907 -0.0471896 -2.41061 3.3647 -0.810767 3.35666 -0.407814 -23.8341 0.26115 -7.23152 0.259489 -4.19115 1.59607 1.17927 0.702513 0.387966 1.78396 0.431348 0.343842 24.6979 -0.0629787 8.55759 0.0309474 6.27163 0.0759498 3.09442 -33.3451 35.7431 -9.52954 11.3598 38.5894 11.3607 -2.09362 -69.3273 63.7457 -23.3843 22.4747 63.7657 24.104 -8.06591 18.8454 114.392 -0.223466 -0.291541 -1.33504 1.85608 1.98173 -0.650624 -3.84685 0.323055 -1.48272 0.348375 -1.03736 -12.15 -0.502585 -3.48736 -0.51656 -1.84507 58.4354 2.97253 19.1294 2.43964 10.8512 71.0191 -10.6399 26.4202 -7.75247 18.992 -132.653 -4.79467 -42.028 -1.20838 -24.5096 -49.6663 2.70066 -18.3374 0.984339 2.89626 0.962653 -7.35695 -379.762 -10.5893 -114.925 -3.53445 -10.8919 -3.44139 -30.4745 -1918.31 -69.9329 -633.222 -24.0499 -57.7117 -22.8776 -207.106 2038.05 -182.266 734.594 -58.8368 -133.74 -61.6679 283.861 -569.988 -2570.43 -0.00115024 -0.00204323 -0.00170786 0.0186732 -0.00022303 -0.0185704 -0.0190103 -0.000505295 -0.00906836 -0.064533 -0.00373633 -0.0877406 0.217468 -0.0439449 -0.11054 -0.0298349 0.0755876 1.10764 0.0153848 1.90126 -0.063514 0.674159 1.4911 0.0481008 2.15153 -0.0365745 0.0156741 3.16437 0.351739 2.00404 0.291599 -0.235642 -0.00419471 -0.101148 -0.00346193 -0.533483 -0.00530425 -0.0496888 -2.82582 4.66914 -1.25762 1.55812 -2.37447 1.5595 -0.633335 -2.50906 -24.5134 -0.619549 -8.20057 -42.0767 -7.93384 -0.0535806 18.2544 27.0029 2.90175 9.71263 38.9248 9.25472 -1.1556 -2.59634 -14.7555 0.724401 -0.692904 2.35758 3.17202 2.39129 -2.35382 13.0695 0.525379 4.21783 0.500652 2.67514 -29.3908 -0.0602347 -9.52187 -0.328328 -5.62646 -89.5084 5.90309 -31.6777 4.80024 -16.9254 121.293 14.0301 38.5971 8.36635 24.8766 -163.418 0.816025 -54.3894 -0.773633 -32.2102 176.849 4.90839 57.8633 1.64048 4.78808 1.61036 18.4164 -934.997 -1.52419 -305.901 -0.42412 -7.257 -0.518848 -98.1521 2548.72 -106.347 888.356 -34.6508 -85.0333 -35.8903 321.063 3478.57 288.425 1128.61 103.935 174.671 95.6897 352.952 2127.12 3486.9 0.0282679 0.0167695 0.212959 -0.248595 0.184129 -0.174721 0.496061 0.184006 0.243452 0.324954 0.118271 0.705261 0.0474989 0.369243 0.374725 0.343121 -8.66787 0.0567554 -2.80653 -0.648253 -1.48026 -10.213 -2.74912 -3.99018 -2.52967 -1.54132 -12.0081 1.41761 -5.37432 1.37032 -3.31897 6.52887 1.6262 2.86459 0.561419 2.86878 0.635312 1.42332 22.2454 0.998851 10.2439 0.316547 7.88676 0.399922 5.31917 264.601 -0.481616 86.5919 0.179137 13.885 0.186973 27.7739 -314.684 -58.2086 -117.45 -24.1101 -53.4054 -22.098 -49.0956 76.3816 273.645 -0.40154 -0.155606 -2.56988 -0.697185 0.674514 2.09051 -6.7804 -0.199599 -2.19365 -0.0640696 -1.2748 -6.72317 -0.165838 -1.74496 0.0649717 -0.796364 108.726 -3.59777 36.1491 -1.55029 20.7426 -23.885 1.45204 -6.26317 1.59343 -3.72734 -48.7296 -1.70883 -16.5553 -0.841719 -9.30935 -85.8703 -1.70378 -28.0904 -0.588739 -0.592606 -0.576525 -8.99073 -217.863 -3.60255 -61.9443 -1.23802 1.35833 -1.18467 -13.362 -3449.98 72.5343 -1148.66 24.55 26.6292 24.0049 -381.53 -613.711 22.8785 -175.98 8.84302 25.3461 7.13818 -40.2078 -966.669 -3643.65 -21 0.0181298 0.0318021 0.0405433 -0.312265 -0.0872446 0.308994 0.321478 0.0855245 0.0929365 0.0939544 0.0512834 1.37366 -0.0448203 0.417265 -0.0382172 0.24128 -1.5218 -1.47802 -0.443891 -2.5152 -0.234223 -12.031 -2.92641 -3.98227 -2.02323 -2.26987 6.28981 -2.04304 2.06169 -2.0655 0.925217 4.27533 0.762351 1.30035 0.249643 0.837805 0.259922 0.348809 44.5004 -0.961073 13.9626 -0.362827 -0.81321 -0.384471 4.06429 42.841 27.8709 13.1129 10.1904 47.348 9.25667 3.60628 -347.649 -57.3923 -115.807 -18.8573 -40.2956 -19.7282 -38.7158 50.5401 257.925 0.494377 0.0413029 2.97289 1.65861 -0.502837 -2.65176 8.81328 -0.13904 2.82885 -0.0105051 1.74255 1.73573 0.177215 0.392953 -0.334369 0.415715 -119.149 -0.469097 -40.3266 1.07447 -23.0153 63.074 -5.46119 21.9035 -1.68749 12.6956 33.8118 2.28301 11.7282 1.0316 6.89968 117.836 -1.03024 38.4202 -0.574576 0.205816 -0.465394 12.3271 54.7071 3.74096 14.3486 1.39926 -7.00516 1.22678 2.17759 3581.47 21.3593 1206.79 6.32206 -11.109 5.4046 411.065 1798.94 -88.5698 618.829 -42.9934 -20.7731 -33.8741 220.153 1400.44 4029.06 -0.141544 -0.0857766 -1.24461 -1.07777 1.14932 1.4258 -2.56991 -0.209075 -0.887708 -0.192718 -0.503763 -3.70155 -0.482148 -1.28637 -0.612408 -0.774008 44.0999 -1.86992 14.623 -1.02941 10.0354 -41.4212 -4.36437 -13.6257 -7.42407 -8.0882 -82.9428 5.82425 -28.5841 1.74731 -17.3076 -34.9952 -1.95166 -11.9513 -0.583354 -1.79148 -0.643313 -4.17547 -119.801 -10.4159 -41.0744 -3.40457 -13.2354 -3.5248 -14.4505 -1171.93 26.3338 -389.589 13.406 14.0075 9.77362 -129.224 -1193.93 -88.0547 -394.916 -24.4773 -147.331 -27.6499 -129.605 -423.59 -1501.49 0.258285 0.295473 1.62888 -1.45555 -1.73223 0.0940883 4.3133 -0.0561073 1.48073 -0.128435 0.9469 12.6937 0.0860254 4.44651 -0.338272 2.87555 -70.6999 -2.26871 -23.6717 -1.87448 -13.973 -52.7876 2.9445 -17.8569 1.91616 -11.533 119.092 0.322419 39.3168 -1.04277 24.1211 54.0234 -0.458677 18.3751 -0.151497 -1.01623 -0.153485 6.35957 408.999 1.86514 141.008 0.638809 -7.09563 0.63528 50.0902 2301.49 51.0192 770.301 18.0024 43.1489 17.0789 258.926 -1435.81 49.8582 -484.96 16.1945 31.3988 16.6302 -166.054 601.453 2875.2 -0.034391 -0.0320411 -0.250401 0.521155 -0.140344 0.0724288 -0.585113 -0.0617379 -0.213972 -0.278426 -0.0885545 -1.38211 -0.0757645 -0.52922 -1.06276 -0.190291 10.4206 0.276598 3.65426 0.860519 2.14592 18.8147 3.00227 6.2569 1.84464 3.49348 9.9354 -0.942018 3.29122 -1.96141 2.23072 -7.46615 -0.526263 -2.65113 -0.173275 -2.37361 -0.185277 -0.994663 -44.7137 -1.63541 -16.3871 -0.561527 -22.9333 -0.596411 -6.47411 -325.247 -6.26123 -112.39 -2.3187 -18.5056 -2.18454 -40.0042 509.434 56.7503 169.702 20.1864 35.1218 19.9032 56.5065 -84.6838 -372.194 -0.500196 0.0195375 -2.8101 -1.81351 -0.265064 2.76042 -8.89312 -0.351863 -2.87182 -0.385803 -1.65826 0.842874 -0.215548 0.288072 -0.50425 0.401784 105.028 -5.30508 37.1212 -4.239 22.0006 -68.3154 -2.24258 -21.6371 -1.2904 -12.3362 18.9882 -1.2362 6.31326 -1.65448 5.28252 -118.585 -3.26287 -38.768 -1.09049 -3.56137 -1.08109 -12.4249 27.272 -4.64581 9.24828 -1.6235 -10.8702 -1.51686 3.03902 -2944.06 88.2794 -1022.85 30.7419 70.8788 30.4591 -369.387 -1930.1 -47.7982 -622.471 -15.8887 -32.1092 -15.124 -193.27 -1405.57 -4071.29 -0.697063 1.04073 -3.03908 -7.74789 -4.67353 7.1785 -12.2515 -1.32899 -3.89121 -1.21255 -1.96016 45.1084 -0.393861 15.5009 -0.447143 10.3506 116.151 -17.9859 38.6689 -12.4937 24.1564 -276.736 4.33162 -93.2324 2.39103 -58.2605 342.662 15.569 112.471 9.99951 68.2935 -161.498 -11.8075 -52.1925 -4.13082 -10.8596 -3.9611 -16.2838 1466.35 -8.39043 499.093 -2.859 -9.08247 -2.68125 173.31 -3329.41 336.869 -1110.83 119.506 233.519 113.217 -372.362 -7413.28 64.6549 -2490.59 19.7076 27.4248 18.5753 -843.397 -1892.3 -2270.33 -0.487131 0.0687919 -2.62107 -1.85276 -0.83922 2.8398 -8.35065 -0.368854 -2.89333 -0.351717 -1.74374 2.96048 -0.239498 0.381515 -0.382247 0.314524 106.413 -5.35605 36.3054 -3.87913 21.5211 -69.839 -4.95925 -23.4439 -4.1494 -13.8003 61.1031 1.02819 19.37 0.0486914 12.5128 -107.363 -3.21407 -36.816 -1.12706 -3.09771 -1.14295 -12.9142 95.5536 -5.13397 18.849 -1.92669 -8.20022 -1.86329 -2.32684 -3240.21 104.084 -1100.55 34.622 72.4601 35.5184 -379.567 -1974.42 -102.201 -661.96 -27.0738 -85.4738 -33.1329 -223.469 -1226.98 -3648.92 0.00676085 0.0209955 -0.10739 -0.199718 1.82084 -0.873837 0.117468 0.0639854 0.061221 0.110921 0.0530533 0.876899 -0.138649 0.378376 0.00328486 0.307818 4.57762 -1.77731 1.388 -2.30437 0.775566 -7.85147 2.79099 -2.40387 1.97038 -1.71532 -124.153 -0.183281 -40.5197 0.536556 -24.4746 1.53074 0.558032 0.703343 0.182294 0.96647 0.212702 0.360295 27.4685 -2.88465 10.9617 -0.828655 0.0783148 -0.890184 4.83735 -146.345 37.5096 -45.881 13.0308 48.6724 11.978 -13.3699 -231.498 52.3958 -73.5999 20.7796 36.8796 21.5552 -22.4061 17.7308 117.408 0.562085 -0.129993 2.98561 2.36991 0.431485 -3.00032 9.99079 -0.0150463 3.29096 -0.0588386 2.07491 -5.58494 0.0660942 -2.26738 -0.640533 -1.33275 -112.496 -0.825832 -36.9552 0.489631 -19.7805 90.2402 -4.88512 28.885 -0.827773 17.5599 -30.2639 -3.2374 -11.2967 -2.54547 -7.37235 133.186 -0.0774353 44.1225 -0.111635 -0.296256 -0.0170997 14.4666 -179.961 1.41379 -68.742 0.491953 -13.8539 0.491623 -28.8608 3179.09 18.3804 1052.73 4.65574 -3.49453 4.37428 344.552 2577.08 -82.2935 837.602 -35.4864 -7.01893 -29.4737 265.39 1578.21 4169.26 0.0502748 0.0857436 0.0917353 -0.88637 0.110663 0.810059 0.890417 0.0564781 0.333832 0.13746 0.184688 3.59444 -0.425175 1.29161 -0.37484 0.742342 -3.7755 -0.682078 -1.2883 -2.24255 -0.485929 -33.9884 -3.40632 -11.8633 -1.72804 -7.62226 -7.33432 11.3336 -3.05758 6.78837 -1.92633 11.8276 0.520104 4.28125 0.1954 1.24701 0.203202 1.66415 113.012 -8.8899 39.6641 -2.89725 -7.8155 -2.99859 14.5835 116.54 14.2804 39.5125 4.83717 46.4224 5.24947 13.6006 -977.48 -76.0956 -337.987 -27.9596 -41.4618 -27.0962 -120.785 139.653 673.071 0.206026 0.273995 1.1521 -1.8124 -0.929236 0.307393 3.54664 -0.268795 1.43397 -0.342501 1.0059 11.4187 0.427039 3.81672 0.168867 2.20929 -50.4283 -3.44394 -16.2118 -2.71767 -9.03228 -69.3478 8.71767 -25.3065 6.25193 -17.7793 62.2012 2.73135 17.623 1.22641 9.6668 45.7903 -2.23987 17.4827 -0.810371 -2.85369 -0.798613 7.35225 356.906 9.00812 119.245 3.02539 3.63912 2.97472 40.0536 1655.46 79.5813 539.967 26.5498 63.2047 26.2528 172.169 -1990.09 145.992 -707.894 50.412 105.375 51.126 -267.416 525.505 2385.91 -0.0138761 -0.0385227 0.0589347 0.103179 -0.692758 0.301204 -0.229334 -0.024422 -0.0852242 -0.103605 -0.0600558 -1.65424 -0.00222476 -0.588691 -0.470788 -0.403454 -2.60837 0.767349 -0.764705 1.31608 -0.461713 3.72507 -2.83532 1.16936 -0.724624 0.831147 48.6856 0.144639 15.9972 -0.316675 9.6672 -2.84269 -0.202045 -1.02046 -0.0650418 -0.85864 -0.072577 -0.38835 -53.2775 -0.0500835 -18.5614 -0.0176831 -10.1285 -0.0471992 -6.71935 86.5822 -16.9084 26.5533 -5.70045 -29.0175 -5.4149 7.30983 100.865 -50.705 32.3446 -16.4892 -12.6032 -17.0265 9.94082 -31.3213 -218.688 -0.70338 0.670621 -2.28103 -3.05829 -2.44808 2.33289 -12.6903 -0.690628 -4.06463 -0.581368 -2.50741 28.4456 -0.18233 9.7352 0.0209651 5.96551 86.602 -6.55825 29.8294 -4.90374 15.9466 -116.945 -14.4617 -37.3765 -8.77196 -23.9765 167.299 -0.438854 54.9019 0.67545 33.1807 -171.717 -6.39418 -55.9063 -2.18175 -5.50833 -2.1483 -17.5574 904.929 -3.62815 307.082 -1.34458 0.728881 -1.20351 105.948 -2465.96 118.969 -843.95 37.5103 87.1957 39.1564 -293.762 -3353.85 -295.953 -1091.27 -104.355 -181.898 -97.5179 -343.543 -2065.39 -3393.22 -0.0623698 -0.0384194 -0.468216 0.545642 -0.382016 0.360448 -1.0945 -0.22626 -0.441444 -0.456733 -0.149083 -1.61577 0.0138987 -0.535922 -0.897766 -0.0789589 19.0574 -0.183217 6.55821 0.901172 4.06644 22.4165 3.61349 8.93765 2.5895 4.99251 24.9135 -3.04257 9.56815 -3.78716 6.77786 -14.4052 -2.01105 -5.48064 -0.701804 -4.0462 -0.758553 -2.30165 -50.965 0.292169 -16.9498 0.110767 -18.8944 0.1179 -5.59389 -581.757 2.24808 -198.274 -0.199006 -19.8621 0.454408 -69.0847 690.702 78.0406 261.481 30.7113 56.3579 29.4378 108.817 -168.527 -608.363 -0.350115 -0.142778 -2.18696 -0.477763 -0.166817 2.09088 -5.91203 -0.155497 -2.12444 -0.189247 -1.23567 -6.16891 -0.24433 -2.62071 -0.599056 -1.42678 92.5254 -1.9722 30.8145 -1.03926 17.7129 -16.3678 -3.13854 -3.75743 -2.94479 -1.4383 12.0515 0.872471 2.4026 0.364149 1.35316 -74.8728 -1.32905 -26.2805 -0.469546 -1.64286 -0.484439 -9.63313 -199.902 -5.29659 -78.8642 -1.8507 -12.983 -1.93901 -34.4649 -2935.91 38.6794 -978.6 12.1424 16.7377 12.8779 -325.791 -420.561 -55.1287 -111.438 -16.7784 -51.7786 -18.1608 -18.8433 -842.867 -3198.87 -22 0.00695581 0.0173894 -0.0158253 -0.139807 0.615248 -0.271209 0.12334 0.0577225 0.0475372 0.0375956 0.04956 0.751119 0.0752542 0.25704 -0.0783813 0.244587 0.594006 -1.38673 0.195691 -1.21084 0.118061 -5.38651 1.04761 -1.88022 2.05229 -1.08286 -44.3557 -0.184033 -13.1994 -0.128297 -7.37548 1.6403 0.513337 0.604232 0.17109 0.335166 0.171846 0.240837 24.3329 1.62904 8.2585 0.492657 -1.68615 0.488375 2.85505 -16.7221 25.9741 -5.53928 8.42037 22.6685 8.67887 -1.92278 -155.649 19.7256 -53.7229 6.50865 38.9445 7.2639 -19.2366 19.3905 116.572 -0.446698 -0.0541518 -2.6047 -1.32608 -0.213905 2.5189 -7.9633 0.291229 -2.37513 -0.218432 -1.38496 -2.27569 0.179807 -0.548498 -0.470233 -0.0878255 104.392 3.94182 35.2212 0.973576 19.9672 -50.4286 3.6757 -17.5191 1.86799 -9.3056 14.3834 2.68984 4.26991 1.25255 2.73772 -106.472 2.40694 -33.1024 0.890679 -2.21757 0.910246 -9.50725 -71.7259 3.75549 -19.5121 1.46031 -9.90769 1.27249 -3.53803 -3137.91 -89.469 -1055.11 -27.9893 -28.6414 -28.4077 -358.047 -1438.28 57.6817 -494.895 31.5531 26.4731 23.831 -176.441 -1265.38 -3696.69 -0.0114541 -0.00995559 -0.083173 0.149494 -0.050303 0.0373006 -0.207964 -0.127037 -0.0802012 -0.0809453 -0.0174043 -0.429617 -0.0514591 -0.167726 0.279669 -0.0577376 2.94704 0.501489 0.941416 0.720111 0.469744 5.74538 1.92739 2.11427 1.77393 1.18444 3.6302 6.89678 1.45936 4.25662 0.92055 -2.8319 -1.1576 -1.04307 -0.383143 -0.73823 -0.393187 -0.415824 -13.9046 -1.1118 -5.16481 -0.323223 6.03182 -0.349208 -2.08266 -78.316 -9.33858 -25.4009 -3.26401 -13.0404 -3.1539 -8.0216 165.606 37.6178 59.0876 12.9946 34.7357 12.6706 22.2052 -34.278 -132.225 -0.188396 -0.218075 -1.12066 1.24159 -0.252288 0.6655 -3.14618 0.0762436 -1.02323 -0.0119033 -0.538403 -9.36864 0.0511796 -3.15952 -0.179503 -1.72604 48.6409 1.75183 15.7691 1.48231 8.89681 45.0281 -3.59584 16.812 -1.85884 10.9391 17.345 -0.643416 7.82592 -0.492268 5.0655 -39.4054 0.629469 -12.9285 0.200289 -0.140377 0.203108 -4.17577 -301.863 1.0866 -101.446 0.354405 -3.98168 0.318401 -34.4311 -1583.41 -39.2454 -518.744 -13.9089 -33.8678 -13.1992 -167.239 1224.75 -62.1886 442.324 -22.3639 -30.8515 -21.82 170.055 -438.707 -2104.85 -0.0338486 -0.0315338 -0.24637 0.512781 -0.13821 0.07146 -0.575886 -0.0223783 -0.219869 0.0566688 -0.103612 -1.36023 0.0469554 -0.612696 0.435153 -0.325841 10.2529 0.288094 3.30637 0.0301836 1.82146 18.5123 1.69053 6.18147 1.20101 3.50137 9.7843 5.58942 3.74972 3.6302 2.58125 -7.3484 -0.191422 -2.68819 -0.0636237 0.477044 -0.0689266 -1.05551 -44.0058 1.01141 -18.1088 0.338339 9.37359 0.394943 -8.32138 -320.012 -6.4923 -104.566 -1.92777 -1.21839 -1.88256 -33.5226 501.248 33.0311 167.429 12.2307 23.4742 11.8583 56.0611 -83.3483 -366.319 -0.51245 0.024489 -2.89873 -1.90096 -0.107255 2.79729 -9.11098 -0.203202 -2.74727 -0.178543 -1.67343 1.05649 0.0276294 0.888846 0.00602585 0.686051 108.34 -4.2376 38.9473 -3.13675 22.749 -71.6097 0.45584 -22.8789 1.80984 -13.5849 7.68337 1.38575 3.23332 0.907465 2.56774 -121.49 -1.94464 -37.9852 -0.550647 -1.72213 -0.622171 -10.9785 34.1837 0.600613 22.9764 0.2916 0.138552 0.197683 15.3948 -3036.92 67.9883 -1067.36 26.9484 50.0174 24.4232 -392.728 -2023.17 2.75893 -656.225 3.36865 25.908 1.93089 -206.433 -1440 -4155.78 0.38209 -0.536202 1.18845 3.84363 0.716822 -2.8087 6.71555 0.85812 2.26726 0.326045 1.53786 -23.2406 -0.222935 -7.91725 -0.602 -4.63558 -45.4217 9.01806 -12.772 3.58756 -8.85444 137.285 8.02454 49.1349 12.6289 30.9268 -52.5571 -8.40876 -16.1358 -6.31537 -10.5601 88.5235 7.61151 29.7893 2.67508 2.97696 2.66433 10.0665 -755.487 -4.90609 -255.644 -1.67592 -13.3594 -1.72428 -87.7607 1301.99 -169.659 389.494 -49.0442 -66.5117 -52.5607 100.547 3677.63 149.611 1287.05 57.7986 233.115 54.6027 470.471 1037.25 1359.16 -0.48575 0.0684244 -2.61267 -1.84492 -0.851501 2.8371 -8.32697 -0.332274 -2.63403 -0.222529 -1.65979 2.94466 -0.0375557 1.04736 0.172864 0.597559 106.072 -6.18151 37.5187 -3.98703 22.0264 -69.5438 -2.1533 -23.8003 -1.3176 -14.4024 61.9972 -1.1366 21.231 -0.705267 13.4989 -107.059 -2.90039 -34.5594 -0.977306 -1.99017 -0.990182 -10.8041 95.0431 -0.788754 33.1196 -0.313405 3.7443 -0.304229 11.7313 -3229.83 120.855 -1124.01 41.2907 74.6705 41.026 -404.789 -1966.07 -49.2798 -667.747 -11.415 -32.0713 -15.906 -231.169 -1223.51 -3639.12 0.00369213 0.0105951 -0.0496323 -0.100513 0.858623 -0.400918 0.0641499 0.0739924 0.0172942 0.0572952 0.0146192 0.442517 -0.048247 0.102529 -0.145757 0.0541963 2.11563 -1.02395 0.781784 -0.789166 0.458036 -3.95145 1.35113 -1.47671 2.81151 -0.950513 -58.5446 -1.95503 -17.8028 -1.51359 -10.4225 0.835943 0.643983 0.243894 0.241974 0.499308 0.227224 0.0581394 13.8616 -1.00211 3.68535 -0.233514 -3.03895 -0.240068 0.616888 -67.6358 21.6524 -24.1948 6.39113 16.6159 7.02195 -9.15367 -116.507 25.3177 -42.2874 13.6398 54.3326 12.237 -16.3692 9.68287 61.3728 0.503574 -0.102343 2.61464 1.98172 0.997603 -2.8454 8.9508 -0.186444 3.11573 0.209709 1.84855 -4.39702 -0.0974929 -1.36009 0.447043 -0.950036 -98.5181 -2.68857 -31.1076 -0.207817 -16.7656 75.4589 -1.51571 23.4492 0.847647 13.9593 -69.9707 2.0135 -23.16 1.47451 -14.7915 119.322 -1.60655 41.0168 -0.607804 2.0668 -0.575896 14.5014 -141.683 -2.09905 -44.9905 -0.739785 9.52912 -0.685577 -13.2774 2784.08 53.1232 898.266 16.3735 8.93323 16.0492 277.986 2154.96 -19.8992 686.991 -12.5609 23.4472 -7.78041 208.582 1413.93 3783.17 -0.0149286 -0.02584 -0.0295761 0.25911 0.0190556 -0.248706 -0.264402 -0.132485 -0.0741002 -0.106368 -0.0347893 -1.08323 0.144136 -0.21747 0.173896 -0.102713 1.21725 1.3332 0.24477 1.60428 -3.59333e-05 9.93575 1.81406 3.99463 0.041621 2.63261 -1.26293 9.19626 -1.45618 5.77093 -0.945831 -3.51211 -1.17915 -1.04964 -0.455392 -0.950775 -0.417516 -0.271066 -34.0575 3.01453 -8.35284 0.897705 3.63249 0.812508 -0.734375 -37.5733 -27.5137 -9.22872 -8.9186 -33.1019 -9.67106 -0.857413 285.744 37.9339 108.901 18.9356 3.23322 16.1056 46.5614 -41.4687 -201.109 0.191265 0.255353 1.04384 -1.73266 -0.365212 0.0442275 3.29254 -0.268294 1.28821 -0.202005 0.792724 10.6418 0.271443 3.79371 0.245387 2.31934 -45.6895 -3.52498 -13.583 -2.8231 -6.70816 -66.2968 9.50101 -24.0889 6.07522 -16.1039 24.4466 2.83615 5.3052 2.22804 2.6022 42.5096 -2.24084 15.8598 -0.761013 -1.65116 -0.824804 6.48196 332.623 5.75844 116.063 1.73625 5.22541 1.96566 42.171 1499.89 80.9594 465.035 26.3119 65.1616 26.7051 131.474 -1902.53 161.894 -674.757 54.1162 102.621 54.9198 -252.938 487.855 2218.02 -0.0353275 -0.0628974 -0.0457647 0.561673 -0.0509682 -0.556836 -0.583867 -0.0290813 -0.191586 0.00797847 -0.106455 -2.70094 -0.0486316 -0.885326 0.149389 -0.484207 2.02548 0.764402 0.54591 0.278008 0.214363 20.2781 0.659719 6.89825 -0.527486 4.21732 3.58194 9.32929 1.00483 3.7034 0.657094 -7.23729 -0.240905 -2.38821 -0.0831167 0.0595953 -0.0841978 -0.779025 -86.988 -1.04795 -28.6773 -0.350612 3.17456 -0.363219 -9.34148 -67.2339 -16.972 -19.5593 -5.38826 -6.23485 -5.68798 -4.65464 549.077 14.5056 185.689 4.61792 -6.92336 4.6898 63.6474 -79.7417 -453.606 0.717675 -0.685681 2.33289 3.13519 2.41041 -2.347 12.9482 0.720542 4.36645 0.45474 2.62708 -29.0844 -0.392012 -9.8424 -0.352017 -5.82442 -88.5711 6.33924 -28.8921 4.7543 -15.6121 119.885 11.6248 36.7999 6.89961 23.6815 -164.725 -0.0922346 -54.6317 -1.29668 -33.2061 175.207 6.66736 59.02 2.37952 4.37139 2.32384 20.0212 -925.25 -8.55808 -311.615 -2.93011 -7.75635 -2.82245 -105.922 2522.03 -114.686 832.472 -34.8978 -84.2249 -35.9694 271.618 3438.18 242.201 1089.71 84.2966 146.457 77.7902 322.434 2107.37 3457.25 0.315124 0.127721 2.55928 2.48934 -1.99607 -3.02813 5.52997 0.61821 1.95761 0.191525 1.15616 5.37144 0.054264 2.00753 0.012348 1.27703 -104.168 5.3857 -33.2607 1.58151 -20.9193 102.269 -7.54674 36.343 -0.96466 20.6313 130.175 3.94434 45.6411 2.34033 27.6104 72.7824 5.55459 25.2974 2.0276 1.87599 1.93876 9.14268 169.427 1.14138 61.0982 0.399905 0.313078 0.270909 23.5032 3179.9 -101.512 1031.13 -34.2386 -23.8648 -33.1095 324.213 3151.14 -137.62 1101.88 -55.7634 -5.37237 -48.7392 401.938 851.485 2858.78 0.372656 0.150304 2.3449 0.557671 -0.158404 -2.08228 6.29265 0.183122 2.21842 0.0664449 1.35789 6.49408 0.0781213 2.57148 -0.169919 1.73572 -99.2077 3.47086 -32.3513 1.5511 -18.3682 19.1054 -2.26508 4.884 -1.81997 3.00757 11.4437 -1.14964 5.28364 -0.803299 3.16819 79.6932 1.56333 27.6111 0.552093 0.608944 0.55603 9.93031 210.439 1.70692 78.9735 0.597513 -3.62706 0.652271 32.4469 3147.95 -70.1624 1034.71 -23.1799 -27.1861 -22.9381 334.689 490.902 -37.2048 138.609 -13.6154 -29.6167 -11.836 30.4531 897.132 3399.69 -23 -0.193582 -0.278439 -1.04852 2.08572 1.94969 -1.08145 -3.43259 0.245008 -1.0454 0.204082 -0.65927 -12.0269 0.334345 -3.45605 0.360007 -1.97795 39.3563 2.75034 12.7729 2.51764 7.20427 80.359 -6.22702 29.0541 -4.89155 18.0289 -140.561 3.25634 -45.6556 2.1024 -25.7874 -45.6499 2.12856 -14.355 0.682207 1.75807 0.680923 -4.18837 -389.617 7.16035 -117.988 2.49435 7.66854 2.42643 -31.2965 -1107.94 -55.0324 -363.391 -20.2498 -50.964 -19.7666 -117.421 2322.07 -113.16 820.81 -36.4382 -85.4147 -37.7331 305.534 -539.642 -2546.45 0.0768747 0.130603 0.151061 -1.37299 0.130838 1.22736 1.37045 0.114484 0.493624 0.186376 0.290267 5.48852 -0.21819 2.02129 0.374455 1.28029 -6.05431 -0.846525 -2.01632 -0.934878 -0.96355 -52.2122 -3.7157 -17.0662 -1.7168 -10.3306 -8.79785 10.7881 -2.91866 8.17014 -1.51914 18.3233 1.05297 6.45331 0.386437 1.70783 0.415761 2.36517 172.989 -4.53 61.7345 -1.37921 7.93342 -1.47602 23.2422 181.985 17.5714 60.6636 4.80047 19.2638 4.95628 20.1989 -1489.15 -83.2909 -492.006 -30.8759 -42.0083 -27.7038 -160.917 217.766 1041.14 0.465062 0.0316135 2.73012 1.50867 0.0864557 -2.6564 8.44383 0.068949 2.98006 -0.0436955 1.95273 1.36423 0.102348 0.69161 0.104098 0.691365 -96.7353 1.67322 -30.6015 0.958633 -16.2889 57.9814 -6.3013 18.4347 -2.1824 10.9074 -6.23922 1.44098 -2.62385 0.952252 -1.97265 114.982 0.802184 39.8428 0.158372 -0.258819 0.267357 14.2944 44.1533 2.21303 19.8314 0.639859 2.25408 0.796479 10.0072 2570.69 -14.7397 828.458 -9.24759 -7.70497 -6.9005 257.694 1671.26 -115.223 540.533 -40.3349 -35.4004 -39.7712 168.316 1391.77 4043.49 -0.0770569 -0.0667237 -0.58206 1.05657 -0.36674 0.216108 -1.28683 -0.0619809 -0.367615 -0.0270699 -0.165178 -2.8665 0.052879 -0.624432 0.202047 -0.233785 25.2637 0.517431 8.73295 1.49228 5.23679 38.3179 2.828 13.7459 1.83099 7.69638 25.2137 0.492912 9.33337 0.76215 6.57301 -16.1174 -0.520461 -4.86292 -0.173612 -0.242794 -0.161799 -1.28271 -92.3601 1.13196 -23.6868 0.410497 4.30153 0.48884 -3.10961 -822.409 -11.8666 -281.207 -4.30229 -33.2677 -3.86026 -98.4282 1042.24 53.8467 366.24 19.1883 35.6315 18.3115 135.139 -179.438 -793.607 -0.728858 0.535732 -2.94395 -3.44401 -1.49039 2.91498 -12.4005 -0.273825 -4.12238 -0.322058 -2.61596 23.1091 -0.120493 8.21383 0.18627 5.22448 122.515 -6.21092 41.2226 -6.18633 23.4226 -124.335 -16.9525 -44.1188 -11.5278 -27.539 105.51 7.07789 33.0592 4.02137 21.7669 -158.232 -2.35209 -52.6781 -0.80701 -2.84788 -0.799489 -17.5145 747.62 -2.57642 260.303 -0.871852 4.21617 -0.873698 94.195 -3823.91 123.289 -1285.15 37.7724 121.67 38.3829 -435.012 -3366.55 -322.902 -1171.47 -124.198 -220.143 -116.959 -423.101 -1794.73 -4096.03 0.560251 -0.0553856 3.7437 4.85501 -1.37184 -4.91596 9.96085 0.939143 3.10947 0.354432 1.83225 -2.3894 0.504554 -0.714731 0.217851 -0.413248 -139.921 13.6881 -46.1251 5.99483 -29.0351 182.89 1.39465 60.3155 0.427633 35.7101 98.2735 1.27532 32.4167 1.09028 19.1491 132.822 8.49978 42.4702 2.78198 3.2983 2.74026 12.9777 -77.3114 10.8731 -24.0191 3.52189 4.67979 3.54746 -6.84828 3922.18 -241.33 1300.46 -68.9191 -100.921 -79.3758 428.408 5167.14 41.1503 1711.46 18.9115 28.948 11.5675 562.289 1574.32 4445.88 0.487026 -0.0687638 2.62043 1.85216 0.840156 -2.8396 8.55989 0.0314621 3.06386 0.0283092 2.07012 -2.98043 0.0974329 -0.548031 0.0779111 0.0112971 -100.151 1.221 -31.9096 1.30345 -16.6743 66.1548 -5.06062 23.0786 -3.21078 14.3453 -61.6 -2.24485 -20.5077 -1.57338 -12.5479 112.835 0.366245 39.499 0.100963 0.391167 0.104503 14.41 -96.8854 2.10193 -22.6574 0.704263 1.64829 0.790815 -1.07333 2870.76 -17.4397 930.431 -10.1373 -20.399 -7.11673 292.969 1772.17 -87.3401 609.512 -29.4792 -53.6889 -29.3657 215.555 1322.12 3790.01 0.364455 0.740806 3.942 3.70335 -1.90341 -5.08487 6.24767 0.917549 2.07072 0.210086 1.21665 31.8808 0.725101 11.0466 0.195834 7.21131 -160.042 5.29477 -53.6343 0.142613 -33.4545 139.596 -43.8735 50.6994 -21.7983 28.982 138.586 -0.229149 54.712 -0.655871 36.8307 80.3256 7.90385 26.739 2.88345 1.86284 2.67397 8.92035 1029 15.812 352.274 5.57168 4.48113 5.22276 123.584 4873.18 -100.5 1635.54 -38.5507 6.5569 -38.2125 554.641 3946.52 -809.442 1395.5 -296.794 -396.311 -276.519 519.322 917.988 5234.89 -0.176586 -0.2524 -0.883714 1.89488 0.291687 -0.27291 -3.06814 0.20168 -0.996747 0.0859779 -0.474322 -10.5417 -0.00053771 -3.2388 0.212238 -1.73031 37.6692 2.36611 12.9139 1.67077 7.41686 74.4929 -6.8572 25.8002 -4.23874 16.2427 -19.8885 2.33215 -5.12928 2.4518 -1.97212 -39.9812 1.69548 -13.1383 0.533957 0.672195 0.564287 -4.27924 -330.215 -0.140656 -104.423 0.349125 4.31535 0.0377489 -31.2018 -1204.27 -53.4755 -409.353 -17.2914 -39.2355 -17.5777 -141.689 2196.4 -111.399 757.127 -50.0397 -65.7573 -39.7092 270.239 -463.109 -2133.61 0.00827087 0.0251141 -0.126224 -0.241349 2.16275 -1.03481 0.147011 0.00555436 0.0652954 0.0748781 0.0443222 1.07899 -0.00489105 0.46957 0.36149 0.346789 4.75606 -0.18863 1.61596 -0.903393 1.08012 -9.18996 1.98927 -2.8723 0.762903 -1.90919 -151.693 1.68783 -50.5825 2.27936 -30.6693 1.95979 0.0501913 0.799176 0.00728199 0.668797 0.00990728 0.359569 34.7678 -0.103905 13.9578 -0.032294 7.7836 -0.00161519 6.19771 -134.404 3.43442 -45.5164 1.80794 16.7774 1.92494 -15.4936 -262.447 36.7822 -83.9808 11.9816 13.6345 12.3237 -25.7916 23.2228 153.062 0.228192 0.266076 1.38101 -1.4107 -0.69841 -0.262052 4.04152 -0.0155175 1.45902 -0.0708297 0.993424 11.1541 0.211635 4.32519 0.129116 3.01112 -56.8376 -0.57965 -18.2563 -0.832246 -9.85742 -54.094 2.5199 -16.8595 2.1726 -10.567 46.2878 9.89606 17.8564 4.90687 11.9526 53.6845 -0.0468122 18.9344 -0.0410235 -0.492275 -0.0308524 6.95662 350.692 4.50408 129.731 1.52699 2.83449 1.63702 52.0104 1754.43 15.6079 571.412 5.1715 21.2614 4.13626 181.108 -1555.7 31.1456 -499.166 9.36891 28.3965 12.2957 -151.448 633.872 2650.3 -0.012807 -0.0325089 0.0484875 0.299022 -1.72001 0.82008 -0.220467 -0.0884606 -0.0578629 -0.112456 -0.01895 -1.35481 0.127112 -0.310451 0.0443787 -0.11801 -2.12233 1.86631 -0.392322 2.06529 -0.204511 11.4415 -2.64438 3.85609 -1.83351 2.88042 115.134 0.000277104 38.4722 -0.164973 23.2911 -2.84642 -0.765986 -0.817563 -0.281012 -0.973804 -0.277861 -0.181947 -42.3462 2.63567 -11.181 0.829709 0.910462 0.811354 -1.73749 69.6716 -40.6676 16.3791 -14.2298 -45.0427 -12.7729 0.809578 328.338 -47.1609 110.688 -18.6952 -32.7294 -18.1638 37.8046 -32.6665 -196.098 -0.596124 0.210089 -2.99337 -2.64313 -0.713693 3.05513 -9.8523 -0.159428 -3.37169 -0.254058 -2.10022 9.02167 -0.0760142 3.00383 0.0449289 1.99583 132.483 -5.50779 43.8077 -5.4398 25.3244 -95.4252 -11.6812 -32.4282 -6.77262 -20.4183 50.1569 0.555912 16.155 -0.555415 11.231 -122.124 -1.32737 -41.4465 -0.455074 -2.20635 -0.478757 -14.3178 290.557 -1.61948 96.79 -0.503566 1.07479 -0.518991 32.1811 -4397.63 118.201 -1458.6 36.928 114.969 37.0316 -481.217 -2583.86 -223.082 -873.209 -83.953 -134.485 -76.5258 -298.376 -1345.58 -3925.89 0.044587 0.0769461 0.0878667 -0.774563 -0.0318425 0.733056 0.804432 0.158162 0.254338 0.220826 0.139502 3.26381 0.030379 1.16978 0.357446 0.725923 -3.33597 -1.3661 -0.907346 -1.06346 -0.159794 -29.6182 -1.9016 -9.13556 -0.530086 -5.44661 2.17608 2.52115 0.557461 5.9647 0.338968 10.8851 1.43717 3.51395 0.470886 2.00878 0.498349 1.07978 103.83 0.671686 36.3535 0.281427 7.61347 0.309521 13.2599 94.9905 26.1457 27.9213 8.17638 20.4147 8.6422 6.9247 -849.419 -41.2845 -270.059 -13.3465 -13.7274 -12.9253 -80.9177 130.925 627.429 0.314523 0.250607 2.01509 -0.455474 -0.824145 -1.08355 5.51943 -0.158415 2.04676 -0.0224038 1.28214 10.5396 -0.0265258 4.49191 0.0606031 3.17996 -82.0183 -1.95132 -26.2684 -1.23142 -15.0882 -18.7122 -2.67791 -5.7665 -2.56364 -3.7988 53.7472 -1.91073 20.5925 -1.01541 14.6468 72.6436 -1.25998 26.0642 -0.525978 -0.00145842 -0.459415 9.93941 332.441 -0.55718 131.509 -0.192968 1.37919 -0.175996 57.6421 2503.74 46.0836 813.503 12.3137 31.6121 14.9764 256.734 -576.562 -58.1921 -183.47 -19.9655 -55.3035 -18.4813 -53.8037 849.861 3252.01 -0.035318 -0.0317546 -0.257921 0.493528 -0.147922 0.0951507 -0.596378 0.0534425 -0.179923 0.00501488 -0.0468185 -1.372 0.194414 -0.313249 0.222416 0.0217451 10.9121 -0.056224 3.58388 0.935431 2.00549 16.9079 1.3095 5.88459 0.92413 3.47355 10.6865 2.5931 4.03254 1.99178 2.85489 -7.55282 0.449581 -2.36078 0.166171 0.0377961 0.159358 -0.674799 -44.4593 4.19589 -11.7154 1.47895 4.79566 1.4739 -1.76463 -346.25 0.830795 -114.349 0.293226 -20.4068 0.120628 -37.4154 434.438 23.843 149.429 8.35149 17.2095 7.38367 52.7072 -85.0245 -376.13 -24 -0.174849 -0.257693 -0.835472 2.00033 0.426241 -0.509604 -3.10042 0.191895 -1.08935 0.145419 -0.660631 -11.1308 0.234888 -3.79593 0.100656 -2.18912 31.3597 2.39744 11.2984 1.68853 6.20771 77.0691 -2.22407 28.1709 -2.10842 17.473 -30.7294 -0.486986 -6.00564 0.639033 -1.70612 -41.2325 1.66189 -14.2525 0.517508 1.24293 0.535954 -5.09101 -360.587 5.01687 -122.099 1.62037 2.07529 1.64815 -42.0312 -882.82 -47.7155 -310.59 -17.6968 -34.649 -16.7104 -114.663 2227 -36.3252 793.105 -12.4455 -32.1612 -12.7703 298.542 -487.423 -2321.08 -0.0206245 -0.0362663 -0.04619 0.345293 0.129413 -0.349102 -0.367674 -0.229491 -0.166493 -0.149715 -0.100498 -1.52407 -0.0575384 -0.437256 -0.074301 -0.307585 1.85122 2.22695 0.733113 1.5091 0.376879 13.1309 3.89669 5.03653 1.30902 2.48094 -8.70198 6.04123 -3.54251 4.30789 -2.03468 -4.9159 -2.0543 -2.03494 -0.743304 -1.34698 -0.727066 -0.930805 -48.0359 -1.22418 -14.5367 -0.527752 -1.57936 -0.442666 -3.91123 -55.6456 -44.8122 -20.8853 -15.0941 -30.4031 -14.6107 -8.55425 374.507 77.271 137.891 33.6817 27.245 28.7966 55.1256 -58.424 -283.42 -0.437299 -0.0347994 -2.53863 -1.35004 -0.431269 2.60788 -7.93976 0.177975 -2.65552 0.219092 -1.64231 -1.50171 0.15803 -0.370088 0.265331 -0.0481759 89.9504 1.96467 28.4289 1.12977 14.9384 -51.8848 3.28829 -17.6645 2.13979 -10.1449 31.1233 -1.27503 10.0383 -0.575312 5.92427 -108.118 1.44995 -36.1332 0.48121 1.85933 0.521144 -12.1085 -48.603 3.40458 -13.3887 1.10597 5.71617 1.17812 -2.56005 -2390.39 -48.6649 -769.886 -10.5658 -28.6431 -13.7158 -239.121 -1495.53 57.9412 -506.146 17.8264 35.2688 18.9683 -173.112 -1308.68 -3820.15 -0.170609 -0.113369 -1.48194 -1.1077 1.61223 1.51724 -2.84914 -0.149105 -0.982953 0.165697 -0.675112 -4.87043 -0.287302 -1.82225 0.477015 -1.3773 64.3221 -0.719288 21.1841 1.21368 12.8275 -40.1724 5.59072 -15.7091 4.3623 -9.57656 -110.842 9.96431 -38.0977 8.81638 -23.0264 -35.685 -1.2515 -12.1782 -0.371736 1.34644 -0.404869 -4.24935 -156.928 -6.17799 -56.5986 -1.99917 10.181 -2.14846 -21.7455 -2093.88 13.9873 -693.169 6.04415 -28.5855 4.95809 -227.561 -1092.68 98.6873 -407.501 40.6073 76.5551 34.1065 -165.152 -397.288 -1654.18 0.583046 -0.405232 2.27496 2.55052 2.15792 -2.6335 9.91968 0.166554 3.48204 0.259893 2.22882 -17.4799 -0.0370132 -5.75905 0.132378 -3.59295 -94.6741 6.08724 -30.9285 4.61103 -17.2722 92.0785 12.8692 32.5436 8.78135 20.6221 -152.766 -3.13156 -48.8803 -2.22535 -29.9414 126.577 1.43501 43.7079 0.495882 2.2974 0.508218 15.6018 -565.506 -0.815193 -187.105 -0.258202 2.70478 -0.243989 -61.3026 2954.95 -122.067 973.826 -37.5894 -90.4947 -38.6078 317.386 2493.15 244.812 865.221 95.4385 167.439 89.4204 311.162 1435.68 3349.4 -0.0360896 -0.0020797 -0.24611 0.0827894 -0.295451 0.297885 -0.641647 -0.154242 -0.279363 0.150563 -0.212822 -0.0897208 -0.247725 -0.0865255 0.766864 -0.267236 9.19837 -0.835126 2.22587 -0.730479 1.36725 3.11871 -1.51342 1.02908 -0.162727 0.00335399 21.1651 0.0656529 6.31759 1.11252 3.24931 -8.556 -1.38089 -3.43861 -0.548582 1.32895 -0.494164 -1.52868 -2.903 -5.34398 -2.18941 -1.87118 16.541 -1.77345 -1.52874 -257.843 14.6554 -70.4229 3.39387 12.9206 5.02771 -13.3675 88.1121 -28.2517 29.1949 -10.8177 -2.70872 -9.2371 9.78793 -101.413 -305.643 0.487131 -0.0687919 2.62107 1.85276 0.83922 -2.8398 8.56174 -0.220297 2.88051 -0.0546816 1.7372 -2.98165 -0.189337 -1.62091 -0.0405357 -1.34967 -100.175 -1.75482 -31.346 -0.172484 -16.4823 66.1761 -2.078 22.2634 -1.85076 13.7041 -61.5313 -2.73556 -20.8723 -1.32472 -13.947 112.86 -1.84618 37.8905 -0.629565 -0.338119 -0.647115 12.7823 -96.925 -4.11281 -45.9126 -1.38712 -0.918643 -1.34089 -24.5832 2871.46 39.4284 919.739 10.7551 7.8066 12.436 281.946 1772.74 -34.073 595.018 -11.7481 -29.3994 -11.78 200.927 1322.4 3790.78 0.449145 -1.4685 0.602611 9.27431 10.8237 -7.45238 7.69948 0.164432 3.02743 0.284252 2.07337 -63.1972 0.0915981 -20.6721 -0.250606 -12.2774 -24.4655 8.99015 -5.89699 7.66527 -2.34629 349.592 26.0904 117.013 9.10599 73.554 -788.07 -0.546875 -255.985 -3.0845 -154.637 98.9913 1.45783 37.0284 0.288543 2.51297 0.487014 14.9834 -2039.78 1.55557 -671.94 0.602781 -5.9222 0.505939 -218.735 744.959 -181.429 203.293 -66.7315 -154.157 -57.9129 35.8077 9883.3 535.447 3307.16 177.401 208.008 182.287 1111.7 1131.31 -1077.95 -0.199617 -0.280603 -1.09146 2.02239 1.63039 -0.839184 -3.46829 0.20143 -1.21111 0.141745 -0.760451 -11.7197 0.12354 -4.49296 0.314083 -2.99551 46.5245 1.18153 16.1413 0.221161 9.77777 79.506 2.82157 24.85 1.99462 15.56 -111.167 3.91228 -36.7788 2.8448 -21.8198 -45.1955 1.68593 -15.5848 0.565041 1.14692 0.586439 -5.5048 -367.114 2.43601 -134.724 1.0458 6.42914 0.929251 -53.0719 -1487.37 -28.9446 -509.668 -10.6256 -9.19246 -9.34069 -179.186 2344.2 80.4252 755.272 13.4957 57.95 22.3734 232.5 -523.508 -2397.01 -0.000246733 -0.000658091 0.00279953 0.00629084 -0.0498741 0.022644 -0.00438556 -0.0508922 0.00566771 -0.120581 0.00360786 -0.0282738 -0.0378689 0.0181908 -0.422741 0.0134401 -0.105485 1.13698 -0.248257 1.70434 -0.259375 0.239539 -2.27309 0.0837219 -1.04867 -0.00158286 3.49811 -2.73621 -0.880991 -3.12117 -1.56094 -0.0584634 -0.452317 0.0438409 -0.157415 -1.07174 -0.146255 0.0554563 -0.911055 -0.813518 0.289342 -0.29056 -9.08167 -0.224087 0.486838 2.98096 -21.4177 5.01138 -7.3583 -32.104 -7.15202 4.42693 6.84076 -43.2483 2.35756 -14.8028 -19.9421 -14.7945 0.829334 -0.692773 -4.25694 -0.263957 -0.2974 -1.72685 1.42859 2.26545 -0.156841 -4.67495 0.115004 -1.61552 0.25628 -1.08977 -12.4672 -0.239354 -4.602 0.28748 -2.96206 71.0712 0.996333 23.3227 0.911977 13.2889 54.7801 -2.42009 16.798 -1.56959 11.2988 -150.145 -12.0789 -50.9989 -5.16725 -30.9929 -62.0986 0.913619 -21.2629 0.270285 2.11338 0.356246 -7.43312 -391.978 -5.09311 -140.133 -1.52691 5.88244 -1.5559 -53.241 -2193.78 -25.104 -724.685 -6.80299 -23.9377 -6.77977 -237.052 1575.43 -29.0143 500.217 -6.38682 -16.6669 -9.47784 148.289 -733.22 -3031.57 -0.0165547 -0.0310386 -0.0144997 0.244455 -0.0234165 -0.258379 -0.284981 -0.125193 -0.0725574 -0.16586 -0.0172484 -1.29353 0.139429 -0.425684 -0.00423103 -0.318968 0.63466 1.3767 0.0776363 1.42952 -0.382693 9.35356 2.00084 2.88636 0.516572 2.0415 1.56745 -3.90497 1.26797 -3.74092 0.951821 -3.67935 -1.08349 -1.03754 -0.38642 -1.43517 -0.385756 -0.214347 -40.431 2.89293 -13.369 0.901331 -0.101797 0.861596 -4.3816 -20.8346 -30.1825 -4.02951 -9.11421 -31.3323 -9.27079 0.699595 268.421 41.0831 85.3987 13.7858 11.8026 12.8283 25.5826 -42.2255 -219.57 0.456638 -0.145793 2.21871 1.82538 1.64543 -2.73977 7.54697 0.0684576 2.6643 0.199183 1.76681 -6.26065 -0.0356505 -1.77725 0.0990909 -0.781954 -98.1971 4.58429 -32.5784 3.99289 -18.7737 65.902 9.76652 23.3179 5.21409 15.2666 -115.637 -0.0852456 -37.2569 -1.17353 -22.977 93.5481 0.573305 32.4223 0.200995 1.72787 0.227834 11.6327 -201.634 -0.774216 -60.5705 -0.241728 2.05116 -0.254258 -15.7769 3259.56 -98.7179 1083.51 -31.0534 -84.3498 -31.1469 359.098 1784.45 184.74 619.703 68.9686 102.568 62.8702 222.447 1030.73 3051.67 0.00686698 0.0182538 -0.0236794 -0.0721975 0.374067 -0.160351 0.123893 0.0411976 0.041269 0.0957546 0.0235547 0.774269 -0.287521 0.233706 -0.0862547 0.100154 0.899016 -0.985528 0.262281 -1.71842 0.143134 -2.76073 3.42903 -0.886973 2.37959 -0.54871 -25.5634 0.0186357 -8.21972 -0.0739443 -4.70751 1.67644 0.373242 0.560117 0.148262 0.866371 0.138169 0.183332 24.6315 -6.09136 7.69519 -2.11058 -1.82159 -2.08091 2.21913 -25.5992 18.651 -7.86167 6.14583 32.5598 5.90803 -2.14265 -79.1749 65.1013 -25.85 22.4002 45.1612 22.7786 -8.18551 20.1641 118.734 0.228478 0.180833 1.44049 -0.459902 0.514361 -1.39213 4.00946 -0.317593 1.47355 -0.252998 0.844334 7.60517 -0.0214787 2.35161 -0.0567076 1.27363 -58.6308 -2.34964 -19.4823 -1.07108 -11.5342 -18.8941 4.74574 -8.96866 2.33238 -5.71263 -33.5444 -1.58336 -10.3926 -1.77453 -5.71034 52.7702 -2.69222 18.8173 -0.905889 -2.07814 -0.872722 7.13381 239.883 -0.451218 76.1863 -0.14139 -1.11681 -0.14886 23.1072 1789.8 52.3728 595.867 16.7069 26.4809 17.3684 198.157 -582.167 94.2694 -249.879 30.6916 45.2422 30.4972 -122.35 617.362 2358.41 0.00683388 0.00613814 0.0494215 -0.0946428 0.0290418 -0.0193544 0.115397 0.0630581 0.0461084 0.215983 0.00663008 0.265207 -0.0575681 0.126986 0.579928 -0.0160685 -2.09092 -0.506566 -0.732922 -1.58002 -0.401851 -3.24239 -3.31945 -0.6951 -1.23993 -0.432334 -2.0981 -1.40313 -0.827451 -0.383382 -0.667567 1.46144 0.532715 0.552156 0.175093 1.82442 0.183804 0.22608 8.59395 -1.24287 3.69979 -0.357742 12.5301 -0.37145 1.78348 66.3466 10.7846 22.8882 3.66796 33.5422 3.34623 8.1384 -83.3113 -57.1316 -21.2321 -19.3336 -21.504 -19.0968 -2.95791 16.4519 72.7603 -25 0.167898 0.24794 0.78785 -1.94584 -0.121017 0.340489 2.97716 -0.178054 1.02484 -0.121619 0.6746 10.7095 -0.202529 3.69451 0.0803235 2.40028 -29.5722 -2.42099 -10.1652 -1.4626 -5.46318 -74.9698 4.09005 -25.7859 3.692 -15.5613 8.72464 -0.227404 -0.83682 0.186609 -2.18976 39.5932 -1.54074 13.4978 -0.479659 -1.03377 -0.497243 4.70598 346.941 -4.32013 118.39 -1.41579 1.8296 -1.40774 41.3345 832.5 48.0023 283.705 17.9014 30.2401 16.7827 98.2835 -2166.34 72.4492 -740.339 25.0871 62.8978 24.5122 -259.855 468.043 2230.47 -0.00197506 -0.00487042 0.00176911 0.0642937 -0.260956 0.115452 -0.0352096 -0.000458491 -0.0166559 0.0215574 -0.00213316 -0.204676 0.490459 -0.00876244 0.493587 0.060625 -0.0709033 -0.616154 -0.0179587 -0.360173 -0.212938 2.44497 -1.15601 1.00418 -0.152971 0.731961 17.5473 -0.423984 4.98157 -0.213603 2.42245 -0.470761 -0.00492212 -0.201219 -0.0282824 0.190956 -0.0348417 -0.0998884 -6.45103 10.3036 -0.902464 3.50234 10.3689 3.41008 0.521113 2.13127 12.3544 0.597125 4.41517 7.22379 4.61367 0.151709 69.7335 -21.3886 26.9375 -10.6752 -2.47006 -9.77463 11.5666 -5.59485 -31.8071 0.413399 0.0347292 2.3855 1.23457 0.678532 -2.57711 7.50581 -0.237336 2.59462 -0.195966 1.61429 1.49868 -0.0921058 0.652159 -0.101359 0.381984 -84.5246 -2.98546 -26.5411 -1.65458 -13.8485 47.447 -0.140451 15.5551 -0.00819486 9.17725 -48.9674 -1.71623 -15.9693 -1.09033 -9.38515 102.208 -1.9979 34.923 -0.673018 -1.65647 -0.717638 12.224 48.505 -1.98217 19.464 -0.610867 -2.1782 -0.695222 8.72599 2246.2 65.9138 720.383 17.8152 37.4203 19.9654 221.543 1367.62 2.09906 451.352 -0.392395 5.19172 -0.21873 146.77 1237.15 3617.87 0.0283433 0.022922 0.214789 -0.389403 0.162422 -0.109617 0.473327 0.048419 0.131983 0.132348 0.0868374 0.984744 0.223653 0.287468 0.606749 0.305211 -9.32269 -0.0766773 -3.15753 -0.325139 -1.75749 -14.1222 0.210929 -4.71119 -0.139166 -2.15461 -11.1666 1.42142 -4.67801 0.477842 -3.06374 5.92834 0.40537 1.76169 0.13118 1.11126 0.125866 0.447129 31.729 4.80548 9.70431 1.57011 13.0464 1.5716 2.67554 303.481 1.89924 102.358 0.573258 7.38172 0.782464 34.8478 -384.122 2.87908 -128.543 0.820473 -3.41902 1.75928 -43.4185 66.0013 287.053 0.582475 -0.404823 2.27259 2.54756 2.15941 -2.6326 9.90998 0.222251 3.46018 0.251291 2.26173 -17.4623 0.0533422 -5.35223 0.0183219 -3.05271 -94.5755 6.03759 -31.7469 4.56094 -17.9561 91.9719 11.9831 32.3524 7.6513 20.3923 -152.872 -4.08718 -50.5183 -2.65361 -30.8216 126.453 1.9088 43.5081 0.664185 2.22415 0.663281 15.3997 -564.935 1.13359 -178.267 0.39517 0.24499 0.40147 -52.8218 2951.88 -121.039 990.513 -39.03 -89.4581 -39.108 334.216 2490.27 228.804 861.449 90.0402 147.031 84.6704 308.104 1434.28 3346.16 -0.0501477 -0.00333565 -0.340536 0.113684 -0.404516 0.408698 -0.891589 0.0634267 -0.220226 0.115382 -0.0718341 -0.143904 0.34217 0.12149 0.477575 0.206918 12.7275 -0.95589 4.38776 -0.213587 2.90711 4.28251 0.835039 1.1756 0.536359 1.14982 28.9781 -2.1387 9.38048 -1.43403 6.43732 -11.8888 0.550311 -3.28499 0.248585 1.0125 0.219852 -0.631788 -4.65616 7.38018 2.10256 2.62007 10.3004 2.41234 3.12673 -356.77 16.5473 -121.883 5.37187 2.98103 5.52109 -42.0659 120.993 16.0766 35.6161 7.23488 10.5916 5.93473 8.75845 -140.917 -426.221 0.48575 -0.0684244 2.61267 1.84492 0.851501 -2.8371 8.53746 -0.00207953 2.99436 0.021354 1.91135 -2.96572 0.0766573 -0.661962 -0.0417671 -0.414127 -99.8541 1.25262 -31.1981 1.63599 -16.2243 65.8964 -2.42094 22.6963 -1.19034 13.8213 -62.4317 3.75404 -20.6111 2.36137 -12.634 112.54 0.071248 38.8553 0.0321524 0.329672 -0.0583875 13.852 -96.4072 1.65174 -25.0732 0.585089 -0.945115 0.396549 -3.48152 2862.26 -18.0615 915.885 -9.24805 -26.7672 -6.90366 279.91 1765.25 -40.2103 601.914 -14.4761 -17.6204 -13.6015 209.499 1318.65 3780.61 0.485063 -0.612105 1.45114 4.49013 5.76324 -4.19397 8.31519 0.810073 2.86936 0.521775 1.83355 -26.3421 0.406409 -8.78886 0.0292912 -5.26178 -58.9152 7.86088 -19.3086 3.85593 -10.6314 169.254 -2.94741 56.2284 5.39499 35.4899 -419.618 -0.120534 -141.624 -1.54624 -85.4572 106.907 6.99565 36.5595 2.33938 4.55497 2.39134 12.8284 -850.229 8.57181 -283.786 2.87426 0.409458 2.89378 -94.6699 1793.93 -157.003 593.24 -50.6714 -74.7943 -52.54 193.738 4784.97 -34.3871 1593.18 -12.8175 119.297 -12.3689 530.284 1221.77 1914.74 -0.188941 -0.268783 -0.977036 1.97741 0.866678 -0.556476 -3.28281 0.164907 -0.918505 0.0404242 -0.5119 -11.226 0.135954 -3.5299 -0.0884395 -2.029 41.6472 1.82664 13.4087 0.939575 7.82168 77.7377 1.06766 24.1459 0.205245 15.5284 -59.0938 2.10427 -20.9344 1.72252 -12.809 -42.7785 1.37206 -12.772 0.457714 0.271224 0.483758 -3.25926 -351.649 2.7013 -112.89 1.06849 -1.97128 0.952344 -34.77 -1331.44 -42.2995 -434.064 -14.1316 -24.0345 -14.3002 -138.441 2292.07 45.3944 735.497 2.21293 22.3605 12.4156 225.71 -495.511 -2278.87 0.00484819 0.0132675 -0.0587912 -0.126901 1.03737 -0.476899 0.0861743 0.0255426 0.0227844 0.0457809 0.00327356 0.570017 0.118288 0.184877 0.196524 0.0819043 2.21522 -0.233075 0.862622 -0.203282 0.657872 -4.83208 -0.125731 -1.65681 1.09145 -1.1219 -72.7597 1.54014 -24.5673 0.799031 -15.0858 1.14878 0.227489 0.330792 0.0799191 0.408822 0.0793872 0.0777592 18.3674 2.54165 6.01631 0.856345 4.23129 0.875189 1.95035 -62.6011 4.3355 -23.2717 1.29091 3.71695 1.34333 -9.42411 -137.995 -2.96738 -46.9473 -1.76695 20.3118 -1.84743 -16.3214 13.6127 84.7882 -0.223347 -0.260613 -1.34614 1.39487 0.557523 0.318901 -3.95571 0.177518 -1.20823 0.0647179 -0.551384 -10.9251 -0.256521 -3.15749 0.15395 -1.44971 55.4026 1.81217 17.6677 1.90065 9.27368 53.487 -9.63717 19.3417 -4.24784 12.264 -36.9504 -9.77486 -12.2933 -5.69701 -6.82422 -52.5447 1.48333 -16.5858 0.495308 0.441017 0.546088 -4.82519 -343.492 -5.44351 -104.453 -1.80337 3.10132 -1.76993 -28.0336 -1710.13 -40.8782 -554.358 -13.1943 -43.1429 -13.0349 -174.136 1538.24 -167.796 544.782 -55.3521 -68.3334 -56.2581 202.723 -620.414 -2594.65 0.00904433 0.016945 0.00816288 -0.133923 0.0110773 0.141584 0.155694 -0.050262 0.0494026 -0.0404514 0.043175 0.706181 0.523917 0.213642 0.426081 0.128921 -0.357294 0.438661 -0.0641221 0.962928 -0.0583305 -5.12427 1.65263 -1.65812 1.22075 -1.0169 -0.741491 -9.04768 1.17297 -5.02498 1.05363 2.01015 -0.429382 0.650867 -0.18492 -0.344036 -0.186818 0.210377 22.0725 10.9239 6.90783 3.49649 8.88589 3.60317 1.98854 11.7292 -9.57041 2.71528 -2.612 -21.0476 -2.90451 0.0456017 -147.052 30.0812 -48.2552 12.6836 22.3031 10.7634 -15.4899 23.0691 119.92 -0.534079 0.173434 -2.62332 -2.22863 -1.23465 2.89086 -8.82686 -0.0987933 -2.93315 -0.149914 -1.81973 7.4476 0.0747176 2.75015 0.106574 1.82822 116.104 -5.36376 38.2225 -4.31518 21.9795 -80.4605 -9.44231 -27.113 -4.17307 -17.3565 86.7685 1.60753 29.3289 1.65884 18.8346 -109.413 -0.825277 -36.4086 -0.278072 -1.33461 -0.297979 -12.0871 239.861 1.61469 85.7084 0.515364 2.37916 0.534656 32.4334 -3853.97 115.469 -1274.53 36.6812 90.7504 36.4143 -417.96 -2178.66 -180.751 -732.124 -68.6186 -85.6412 -63.4664 -247.445 -1205.53 -3560.65 0.0473227 0.08155 0.0924144 -0.823395 -0.0164637 0.775328 0.853789 0.0612849 0.259989 0.0430008 0.148674 3.45909 0.437455 1.12914 0.440667 0.667845 -3.50863 -1.0537 -1.21309 -0.674293 -0.470677 -31.4855 -0.180655 -9.85213 0.271508 -5.83367 1.12511 -2.10155 0.106426 -0.546821 -0.11204 11.5529 0.563886 3.63976 0.176288 0.405659 0.153085 1.06246 110.043 9.30676 36.1822 3.13042 9.3804 3.09278 11.7317 99.907 20.2264 34.2789 7.51215 13.0389 7.59001 12.1712 -902.971 -8.69184 -289.773 0.291135 1.37205 -1.58218 -88.7633 138.958 665.522 -0.361027 -0.260258 -2.51374 0.184143 2.3883 1.04971 -6.33551 0.242801 -2.04031 0.127467 -1.14048 -10.9454 0.0498632 -3.35934 0.147127 -1.82949 102.315 1.58992 32.8334 1.09807 19.1896 7.56513 2.03625 1.79005 1.12742 2.39838 -155.755 0.0873716 -55.1752 0.647276 -34.8331 -83.3844 1.98119 -27.206 0.764841 0.894463 0.723589 -8.67357 -345.243 1.0479 -109.12 0.348472 2.98495 0.355977 -32.4231 -3123.32 -40.3056 -1016.13 -10.4343 -30.5195 -13.0883 -321.721 233.098 43.1147 63.0561 15.3349 24.2272 15.0084 10.9657 -975.518 -3644.11 0.105501 0.0682141 0.934966 0.776774 -0.911976 -1.04518 1.78149 0.185851 0.587803 0.116057 0.351227 2.94728 0.903569 0.994695 0.415863 0.635049 -39.5564 -0.00631862 -12.7017 1.17084 -8.0963 26.6117 7.9749 9.22102 6.22544 5.50197 65.8847 3.76331 22.3134 2.15425 13.1622 22.5616 1.57401 7.47709 0.520596 0.993446 0.518945 2.4562 95.506 19.5287 32.1182 6.46303 9.00381 6.52671 10.8993 1255.16 1.43346 408.385 -0.464224 -22.5248 0.451907 129.432 683.772 138.829 234.489 47.1579 108.811 45.5481 82.2851 253.983 1041.51 -26 -0.0844311 -0.0531042 -0.628908 0.713998 -0.50795 0.473369 -1.49713 -0.204991 -0.412087 -0.0732102 -0.07276 -2.29378 -0.484136 -0.358433 -0.243265 0.321948 23.6062 -0.563947 7.63549 -1.17046 4.54866 27.509 -0.134528 10.8782 -0.0258171 7.37602 36.6202 -3.13215 14.1901 -2.22487 9.18307 -19.9103 -1.8365 -5.87203 -0.641302 -0.671461 -0.602217 -1.42883 -74.3082 -10.4674 -16.0084 -3.56777 -5.27411 -3.41898 0.599925 -664.55 8.53555 -217.481 2.50478 19.7391 2.5472 -69.6666 794.905 -0.264514 298.943 0.311488 2.52081 0.484979 123.315 -235.366 -878.612 -0.365291 -0.257586 -2.50672 0.138882 2.17326 1.10133 -6.51205 -0.0539188 -2.20185 0.140249 -1.34021 -10.8249 0.210932 -4.1825 0.182247 -2.92717 100.466 -0.480073 33.8483 0.112109 19.3591 5.28142 5.20741 2.87934 3.12218 2.52347 -146.135 3.74388 -48.0737 2.8614 -29.0306 -87.0679 -0.635105 -29.3834 -0.223661 1.02885 -0.178403 -10.0638 -341.181 4.32438 -125.875 1.56626 3.70059 1.62348 -49.7712 -3019.88 -0.463454 -1014.46 3.22904 -11.0348 1.41808 -343.321 150.632 100.293 71.692 37.3561 60.3127 35.7559 39.0551 -1034.78 -3735.19 -0.0256238 -0.0479221 -0.0235085 0.379572 -0.0279051 -0.400598 -0.465235 -0.180882 -0.164717 -0.186114 -0.101685 -2.068 -0.312519 -0.734853 -0.434974 -0.483288 0.832967 2.77379 0.384115 1.98428 0.150486 14.5878 1.79655 4.80812 -0.297351 2.94628 2.01382 1.72189 1.26021 0.512415 1.05731 -6.33522 -1.65179 -2.19999 -0.520328 -1.69717 -0.548883 -0.791462 -66.9309 -6.75026 -23.2968 -2.18311 -9.39743 -2.26311 -8.41675 -22.1357 -49.2696 -9.27048 -17.3506 -35.2341 -17.0164 -4.35841 420.48 35.9979 139.263 12.5295 -4.06928 11.7932 45.7661 -76.683 -387.022 0.4711 -0.151127 2.17323 1.79316 1.74066 -2.55923 7.86727 -0.0497718 2.61242 0.186004 1.62229 -6.49255 0.0147057 -2.54468 0.0130119 -1.74991 -94.3269 0.96157 -30.0561 2.44541 -16.7739 65.0312 5.62197 22.9824 3.70745 14.3937 -119.672 1.59175 -41.1305 0.321864 -26.235 98.5362 -0.397691 32.7775 -0.144939 1.6556 -0.129687 10.8614 -209.193 0.307048 -77.9304 0.140318 0.192255 0.144564 -31.5572 3070.62 -18.4883 994.599 -6.99974 -49.7762 -5.57333 312.919 1768.84 106.299 615.282 37.6137 71.3516 36.0056 220.477 1097.02 3177.34 0.00344922 0.00960652 -0.0155342 -0.00690938 0.0845748 -0.0329706 0.0586834 0.0254144 0.0190979 0.0408592 0.00971922 0.414383 -0.157823 0.134622 -0.0903209 0.0752577 0.646467 -1.80647 0.178961 -2.28928 0.121595 -0.249442 3.09459 -0.075789 1.37585 -0.0615125 -5.98732 0.225378 -2.25526 0.244322 -1.50192 0.748811 0.216302 0.245799 0.0761573 0.348093 0.0706634 0.0794375 13.406 -3.40349 4.3945 -1.17723 -1.94446 -1.15409 1.41622 -20.1774 37.5574 -5.97899 12.8145 47.5978 12.317 -1.51935 -6.75398 55.8263 -2.12057 19.3487 24.8113 19.3356 -0.623944 8.49329 57.2848 -0.202902 -0.282242 -1.12185 2.00025 1.62641 -0.795847 -3.60744 0.119797 -1.18712 0.111066 -0.770555 -12.1763 0.17358 -4.34347 0.182733 -2.92731 41.9293 0.710656 14.5376 0.633472 8.50106 75.35 -0.409154 24.3171 0.377635 14.4296 -116.51 1.91555 -36.9791 3.50196 -21.1326 -48.1032 1.01021 -15.9232 0.349706 0.933909 0.315732 -5.22339 -393.975 3.69087 -137.526 1.23414 3.84289 1.15718 -49.8935 -1175.33 -17.6157 -403.074 -8.36708 -15.1666 -7.01907 -141.838 2128.85 -1.57524 695.081 -1.47547 15.7208 -1.75268 221.717 -570.16 -2640.75 -0.000450205 -0.00126696 0.00578123 0.0120147 -0.100617 0.0466088 -0.00791272 -0.0434049 -0.00712644 -0.0994716 -0.0111569 -0.0549139 -0.10921 -0.0366344 -0.456226 -0.0609497 -0.220954 0.686763 0.0636261 0.808899 0.137379 0.429138 -1.87471 0.142093 -1.29815 0.13106 7.37723 -3.71199 3.02713 -2.90338 2.23046 -0.104305 -0.381522 -0.07425 -0.12161 -0.874281 -0.131804 -0.0505911 -1.7851 -2.36693 -0.992556 -0.752146 -9.88784 -0.820608 -0.597057 6.33352 -13.1108 -0.508444 -4.68108 -15.4478 -4.47876 -1.94715 11.4958 -33.4604 3.81783 -10.8786 -23.1598 -11.3595 1.26447 -1.22216 -7.9571 0.176586 0.2524 0.883714 -1.89488 -0.291687 0.27291 3.02713 -0.123281 0.872093 -0.0681169 0.501027 10.8621 -0.168881 3.07329 -0.142761 1.69851 -35.878 -2.04935 -11.7563 -1.44281 -6.63015 -71.4266 4.923 -23.9874 3.31917 -14.3033 21.2375 -1.23628 5.58817 -0.470179 2.74998 38.9195 -1.03763 11.8309 -0.322554 -0.55374 -0.341965 3.13757 350.589 -3.56253 105.167 -1.29035 -2.98083 -1.25594 27.0716 1092.46 43.166 361.225 15.5993 31.4072 15.2718 118.663 -2019.3 83.8541 -677.207 25.9357 55.1235 27.1494 -228.688 444.785 2199.58 0.669617 -3.36102 -5.52032 3.31728 9.81755 4.43664 11.6344 1.30496 4.30791 1.85031 3.25328 -140.376 0.482181 -45.1096 0.410423 -27.0091 235.31 -4.67956 78.3855 -4.08883 47.4986 130.412 8.21936 54.9299 2.82219 40.6517 -669.403 -1.51593 -217.143 -1.50201 -128.417 151.609 11.5513 54.4097 4.6415 16.3577 4.63084 20.8519 -4397.23 8.34591 -1431.89 1.19796 7.01534 1.64396 -455.108 -7522.75 80.7053 -2508.44 27.8999 64.4924 24.1209 -836.4 3845.14 202.51 1517.37 88.7165 86.2178 79.2305 668.506 1756.12 -5520.52 -0.48204 -0.0903367 -3.04217 -1.46227 1.10726 2.48515 -8.56804 -0.0371769 -2.97093 0.139817 -1.86553 -3.88117 0.0787762 -1.92172 0.40706 -1.24631 114.627 -1.43571 37.5094 -0.654073 20.2656 -55.6794 4.01036 -16.6101 4.7034 -8.67766 -77.662 1.12788 -24.9033 0.58052 -15.3591 -114.22 -0.37867 -39.16 -0.159263 1.04821 -0.0661813 -13.7059 -125.061 1.68806 -55.2047 0.551565 8.67891 0.68674 -27.1676 -3239.32 24.173 -1069.93 8.13073 6.48401 8.48177 -348.613 -1590.1 69.7422 -493.731 24.5217 84.1534 22.4383 -140.686 -1353.47 -4260.38 -0.1346 -0.084911 -1.18388 -0.990883 1.14579 1.3233 -2.38391 -0.838566 -0.711572 -0.0678691 -0.411176 -3.55954 0.0156675 -1.24529 0.599051 -0.740394 48.7244 -5.92064 16.4495 -1.47276 10.611 -37.996 18.3645 -12.8759 6.30918 -6.90292 -75.9387 26.5777 -25.4516 16.0149 -15.0229 -31.6661 -7.47937 -9.84873 -2.43419 -0.680621 -2.4862 -2.80661 -111.914 0.306657 -38.571 -0.0596286 12.5155 -0.150103 -13.6959 -1503.99 118.682 -506.292 37.6503 26.7618 39.3674 -171.84 -1092.74 340.04 -370.436 121.132 111.652 112.26 -128.739 -373.892 -1326.48 1.26707 -2.59399 -0.708733 1.18364 2.70397 4.25886 21.812 1.2067 8.04533 1.3791 5.48168 -108.104 2.78655 -35.4799 1.8775 -20.8659 31.0217 -4.86609 9.38877 -3.59643 5.07048 45.2897 9.86628 18.4802 8.09389 13.0609 -180.998 4.46185 -58.1106 2.89679 -35.5238 281.613 10.8398 100.86 4.26024 12.4502 4.32124 38.4392 -3378.93 57.0261 -1115.29 17.8392 37.983 18.3704 -364.607 -1018.38 103.906 -319.385 31.4709 76.4159 31.4607 -92.9172 1299.69 202.334 499.676 89.9147 164.144 83.6345 213.084 3231.89 1461.89 0.00420401 0.00380754 0.0306091 -0.0626976 0.0191567 -0.0108415 0.0694807 0.000260645 0.0146433 0.0608143 0.0198186 0.163504 -0.245613 0.0361491 -0.0205782 0.0828095 -1.35472 -0.391403 -0.476656 -1.30921 -0.273917 -2.26358 -2.73221 -0.669996 -0.763882 -0.196486 -1.3463 -1.34605 -0.350324 -0.438665 -0.177152 0.861245 0.00222382 0.216804 0.00338977 0.503301 0.00510577 0.0256055 5.26589 -5.27333 1.36145 -1.75685 -0.43984 -1.72613 0.190092 44.9685 8.69914 15.5501 2.88682 29.0273 2.8681 5.56234 -61.2917 -49.6105 -18.9221 -16.5109 -14.0793 -16.8247 -5.37251 9.48934 43.1962 -0.184249 -0.263361 -0.927467 1.95229 0.5297 -0.44596 -3.32419 0.149593 -1.09284 0.138 -0.683665 -11.1709 0.0276457 -4.02838 0.0962151 -2.50991 35.2124 2.22192 11.7388 1.3968 5.9559 74.6529 -5.40093 23.7201 -3.57343 15.1838 -36.1991 -0.5768 -11.3469 0.686808 -6.72713 -44.9808 1.30649 -14.8982 0.450836 1.17578 0.406574 -4.87041 -355.376 0.492552 -124.948 0.148916 1.92894 0.170999 -45.9066 -1002.66 -44.4262 -335.749 -16.5495 -28.9114 -15.5648 -112.42 2140.97 -90.8429 693.952 -26.6203 -59.2666 -27.9977 216.925 -541.025 -2404.26 -0.0267123 -0.0461895 -0.0424059 0.452207 -0.0596377 -0.427232 -0.468763 -0.116002 -0.152658 -0.15603 -0.0861792 -1.94255 -0.0377499 -0.703654 -0.468246 -0.434061 1.72601 0.984981 0.475732 0.836754 0.183994 18.578 1.54353 6.00131 0.295768 3.91268 3.88932 -3.58085 1.98149 -1.6854 1.34988 -6.16959 -1.02888 -2.02784 -0.335835 -1.38562 -0.34988 -0.65362 -61.2723 -0.793921 -21.6257 -0.250691 -9.86565 -0.313173 -7.97843 -52.6892 -20.1795 -15.5512 -6.72167 -17.1667 -7.28439 -3.79431 572.427 34.8674 187.827 13.5069 8.6992 11.6866 60.6382 -72.1783 -356.831 0.253505 0.245203 1.58752 -0.891097 -0.32544 -0.852193 4.28067 -0.113618 1.3117 0.010742 0.745956 10.5943 -0.0947536 2.95527 0.153043 1.52558 -67.1645 -2.84522 -22.4576 -1.0569 -12.8696 -30.5283 1.31018 -10.3527 1.75611 -6.1793 23.511 -0.662912 9.32549 0.232531 5.70016 54.2125 -0.947552 17.1161 -0.305481 0.123314 -0.319764 5.05885 343.306 -2.01558 102.052 -0.705598 3.37754 -0.663037 25.6154 2131.19 62.3944 712.258 21.0912 26.1662 20.5 238.383 -784.407 19.8939 -265.139 7.97254 27.5907 6.32799 -91.0678 610.288 2752.98 -27 0.0454356 0.0257946 0.347564 -0.396471 0.31667 -0.293919 0.805664 -0.0869076 0.241026 -0.298569 0.0807458 1.11417 0.0686766 0.349712 -0.832919 0.0643318 -13.0459 0.671723 -4.42642 1.37582 -2.54487 -15.2753 3.71363 -4.63941 1.61988 -3.15611 -22.83 1.20972 -6.29276 0.000544363 -3.75347 10.7145 -0.760269 3.33078 -0.241269 -2.63506 -0.264159 0.948853 36.0942 1.48882 11.5684 0.537031 -17.9787 0.491668 3.5212 367.261 -11.4746 124.069 -4.65501 -24.5899 -4.32384 42.3861 -441.398 70.2476 -139.008 24.4047 29.5296 24.0074 -41.222 126.66 463.367 -0.207412 -0.156166 -1.31402 0.383141 -0.73264 1.45042 -3.69753 0.21148 -1.1212 0.0310165 -0.627761 -6.56279 0.149147 -2.01343 -0.379904 -1.01734 52.6639 0.840739 17.9554 0.512878 10.2345 14.5702 -3.21354 4.01403 -0.852534 2.33153 49.2643 -2.39732 14.9406 -1.28669 9.00724 -49.4371 1.79731 -15.534 0.646857 0.150833 0.611378 -4.56188 -206.848 3.06858 -65.3398 1.16194 -8.06069 1.06742 -19.4944 -1583.02 -22.1336 -536.03 -6.8327 -14.8845 -6.86299 -184.19 415.558 -57.5752 123.067 -17.6319 -13.5968 -17.4167 29.9099 -587.544 -2153.92 0.0135057 0.034311 -0.0495476 -0.289489 1.63668 -0.773624 0.245213 0.0260941 0.0681601 0.000417549 0.00450731 1.48064 0.102068 0.424599 -0.0772594 0.125653 1.7556 -0.44258 0.60305 -0.283428 0.869719 -11.1257 -0.912403 -3.55117 0.745856 -2.15002 -118.114 0.565153 -39.3121 0.231954 -23.6412 3.33913 0.242005 0.990179 0.0844042 0.00779398 0.0753024 0.247159 47.9208 2.20739 14.4891 0.730197 -1.65832 0.717163 3.83752 -46.6543 7.57041 -15.88 2.3302 4.85291 2.76537 -5.48585 -320.689 -18.6579 -103.986 -5.25049 13.0781 -5.93104 -32.6991 40.4176 236.184 -0.372799 0.125386 -1.72066 -1.37737 -1.88266 2.32999 -6.22566 0.0413604 -2.12437 -0.235462 -1.40854 5.38667 0.121159 1.59763 -0.321053 0.74285 74.6836 -1.64183 24.2381 -2.22477 13.5351 -49.952 -3.21298 -18.1152 -2.57256 -11.2106 129.435 -0.241445 43.8028 0.518903 26.8232 -77.9754 0.331191 -26.4146 0.102374 -2.04719 0.115822 -9.07056 173.561 2.60986 53.624 0.820474 -6.82395 0.899768 15.0313 -2431.17 33.7468 -797.049 12.3938 45.6738 10.8313 -256.839 -1358.68 -61.6068 -480.987 -24.0594 -49.8162 -22.0549 -177.434 -868.114 -2497 -0.0199541 -0.0330049 -0.0417952 0.375042 -0.0726277 -0.328987 -0.339491 0.0478448 -0.11031 0.0771487 -0.0650887 -1.42369 0.0663794 -0.440298 0.205797 -0.257876 1.73934 -0.760532 0.715484 -1.52396 0.414696 13.5397 -1.61629 4.56161 -1.12299 2.76533 5.14154 1.89977 2.00827 -2.74245 1.32588 -4.33196 0.406384 -1.42049 0.134612 0.653325 0.135398 -0.458256 -46.0587 1.43028 -14.6188 0.488055 4.42635 0.491109 -4.39263 -54.2879 15.7406 -20.9554 5.78652 31.6102 5.20761 -8.80942 366.607 -27.3359 123.187 -9.79567 -18.9583 -9.3658 41.6755 -49.1347 -260.947 0.195504 0.274425 1.03942 -1.97408 -1.08651 0.606403 3.47592 -0.149377 1.06988 -0.172414 0.610236 11.839 -0.169356 3.72961 -0.51588 2.211 -38.8483 -2.60335 -13.4783 -1.57772 -7.51347 -74.3641 2.28764 -24.7204 0.225218 -15.0672 77.8335 -2.53197 24.3984 -3.73847 13.2966 46.3495 -1.27516 14.6852 -0.39254 -1.48122 -0.395397 4.3977 383.063 -3.60123 123.071 -1.17788 -11.0318 -1.14061 38.0823 1088.97 52.6669 373.624 16.1892 32.5677 17.8004 132.046 -2100.99 37.0371 -699.575 13.2699 -4.25336 13.8896 -232.511 549.373 2552.9 -0.00676085 -0.0209955 0.10739 0.199718 -1.82084 0.873837 -0.118828 0.0513279 -0.0269696 0.0717215 -0.00146328 -0.910008 0.155357 -0.212539 0.263354 -0.0521108 -4.10437 -1.40381 -1.27967 -1.31477 -0.836504 7.13345 0.155355 2.35527 0.107288 1.44074 133.504 -3.37549 44.4826 -1.41887 27.5021 -1.56637 0.449819 -0.411559 0.157864 0.628306 0.144052 -0.0634304 -29.5818 3.36388 -7.8977 1.1694 5.69501 1.06838 -1.30071 117.649 27.0678 37.5949 9.18192 25.3095 9.04302 11.5516 191.093 3.1019 63.3431 0.880863 2.30982 1.10774 20.7961 -18.3535 -126.085 0.199617 0.280603 1.09146 -2.02239 -1.63039 0.839184 3.42193 -0.165884 1.17088 -0.172015 0.714286 12.0758 -0.28392 4.28511 -0.43991 2.63844 -44.3122 -1.82279 -15.3599 -0.743742 -8.66525 -76.2333 -1.05579 -25.6469 -0.407035 -16.1509 118.708 0.155989 38.2989 -1.86887 22.9933 43.9953 -1.40031 14.96 -0.434559 -1.44035 -0.458485 5.15482 389.765 -6.02992 135.605 -1.98924 -9.3646 -2.00117 48.8977 1349.28 38.9348 463.192 14.7544 17.7147 13.6576 163.309 -2155.19 -29.431 -723.633 -10.9338 -15.6057 -9.76107 -244.755 502.794 2471.55 -1.15692 3.3105 1.09499 -10.0011 -13.2009 4.3155 -20.1012 -1.50839 -7.80511 -1.47596 -5.81017 138.267 -2.27853 44.5857 -1.54566 26.0447 -46.6752 -2.73026 -16.44 -0.750378 -8.71899 -393.17 2.97455 -133.742 -1.83286 -86.391 900.091 0.950924 285.796 3.65525 167.689 -261.94 -13.4747 -97.1519 -4.79384 -13.3118 -5.15054 -38.9574 4331.14 -45.8851 1413.59 -14.8522 -30.7459 -14.7092 451.372 1492.19 61.9649 516.57 34.7404 20.4862 25.4598 185.068 -11592.5 -64.9783 -3948.31 -12.8555 -128.715 -29.9256 -1371.62 -3034.09 1668.94 -0.310992 -0.079021 -1.83169 -0.61402 -1.0236 2.20452 -5.52774 0.108313 -1.66181 -0.0729702 -0.993057 -3.39501 0.0960565 -0.57873 -0.396694 -0.272161 69.017 0.0598374 23.0508 -0.424685 12.3495 -23.3803 -2.58957 -7.15821 -0.116078 -4.15172 71.7938 -0.588101 23.284 -0.690056 14.1772 -73.6898 0.931469 -22.999 0.304823 -0.773911 0.30408 -6.6213 -109.396 2.0598 -24.6111 0.701527 -8.57889 0.637951 -0.258339 -1950.39 -2.8586 -652.989 -2.25329 4.48558 -1.1612 -218.801 -667.696 -52.0777 -210.815 -14.6454 -4.47463 -16.7245 -62.9096 -873.201 -2819 0.00381798 0.0033237 0.0278207 -0.0512651 0.017332 -0.0122525 0.0676202 -0.069188 -0.0106181 -0.233618 0.00892056 0.139332 0.507158 0.0228215 -0.377645 0.0355527 -1.145 0.233523 -0.455463 0.790096 -0.216033 -1.96579 6.46698 -0.161729 2.51972 0.0145621 -1.14869 -5.17803 0.387609 -3.1786 0.571823 0.898217 -0.611179 0.00659481 -0.231311 -2.06655 -0.267165 -0.176824 4.3807 10.6311 0.966432 3.4464 -7.914 3.47009 -0.0564212 35.3432 -4.73136 13.3156 -1.7991 -16.1755 -1.4519 5.53403 -56.5346 123.366 -9.49382 46.886 47.8283 43.6331 2.71941 10.6056 40.6347 -1.14807 2.34172 0.661755 -1.04469 -2.69572 -3.74968 -19.7635 -1.12881 -7.46927 -1.44468 -5.12931 97.5911 -2.53135 31.5998 -1.86952 18.4407 -28.9654 2.82041 -7.84946 2.55557 -3.97067 -39.9731 -8.43461 -16.9251 -6.51334 -12.0129 180.446 -4.01321 57.863 -1.92764 35.2087 -255.165 -10.1268 -92.9331 -4.04942 -12.9603 -4.10983 -36.4292 3050.33 -51.8094 997.876 -16.2104 -37.9275 -16.5916 320.056 950.875 -59.3076 278.146 -15.5585 -53.7883 -16.1149 66.4386 -1147.12 -173.35 -452.772 -75.4787 -132.814 -71.8372 -200.243 -2928.36 -1351.3 -0.0739045 -0.0521239 -0.656586 -0.497295 0.711244 0.688979 -1.22144 0.163758 -0.400342 -0.224103 -0.243036 -2.23831 0.0114003 -0.738589 -0.924267 -0.477052 29.0596 2.72142 9.98803 -0.399404 6.20699 -17.9539 -16.1579 -5.335 -13.2616 -3.1202 -49.9848 -8.5845 -15.5543 -13.2527 -9.11182 -15.1403 1.35201 -4.99236 0.434002 -1.86516 0.465969 -1.62912 -72.0881 0.241642 -23.8707 0.0754636 -19.8723 0.190993 -7.85216 -964.605 -61.031 -328.326 -20.7425 7.65176 -20.4508 -113.981 -486.144 -293.974 -150.459 -96.2281 -241.694 -94.2098 -42.6578 -166.818 -715.937 0.206707 0.286121 1.19105 -2.02368 -2.27202 1.03776 3.72937 -0.23267 1.2064 -0.213275 0.752434 12.1363 0.029424 3.93209 -0.206607 2.23524 -45.2198 -2.77039 -15.7235 -2.005 -8.784 -77.3828 5.76872 -24.4807 3.30984 -16.2044 155.268 0.449316 51.1704 -4.54263 30.1834 50.4636 -2.05068 16.5369 -0.642856 -1.8464 -0.650151 5.25722 386.089 0.725911 126.321 0.191108 -4.26054 0.180726 40.4903 1287.62 55.4764 443.482 19.5533 41.138 19.4996 157.456 -2219.26 97.4207 -717.287 28.1244 53.8958 29.4808 -222.673 606.971 2665.08 -0.00325039 -0.00563313 -0.00542095 0.0552556 -0.00428549 -0.0526919 -0.0570398 0.136133 -0.0149373 0.17166 -0.0206622 -0.236908 -0.0134188 -0.0968782 0.212423 -0.0732242 0.220644 -1.73982 0.0789851 -2.72153 0.153011 2.27006 -2.3855 0.214765 -1.27386 0.155733 0.279482 7.47478 0.117106 -1.31549 -0.0878189 -0.750725 1.19312 -0.214828 0.397779 1.50418 0.403067 -0.0493381 -7.47259 -0.282186 -2.87003 -0.106026 4.46449 -0.10336 -1.17299 -6.73551 35.39 -2.35776 12.9179 55.3685 11.7012 -0.86674 69.9455 -48.6153 12.2992 -18.9002 -25.8464 -16.542 -3.28492 -8.78277 -43.461 0.321642 0.285765 2.24826 -0.723464 -2.66149 -0.504437 5.43123 -0.180597 1.93134 -0.156984 1.13976 12.3469 -0.244704 4.68468 -0.486455 2.66642 -95.1189 -2.33307 -31.8026 -0.576367 -18.3608 -24.7853 -2.59751 -7.38761 -2.22858 -5.17043 192.276 1.38028 64.9806 -0.346355 40.0349 68.7838 -1.5099 23.9716 -0.499189 -1.28403 -0.517601 8.68142 400.097 -5.24978 145.734 -1.7855 -10.4258 -1.80906 56.8551 3018.2 52.479 1008.66 18.4903 17.5863 16.502 337.611 -636.845 -46.5638 -197.831 -16.3322 -40.1969 -15.428 -56.7185 774.321 3414.87 -28 -0.326681 -0.1382 -2.6395 -2.4309 2.21936 2.98862 -5.79269 -0.352878 -1.90105 -0.255007 -1.1463 -5.9694 -0.185729 -2.10897 -0.359058 -1.4559 99.0743 -5.61343 32.8897 -3.60082 21.1507 -93.6582 3.01536 -31.5162 -0.726679 -19.572 -160.003 -9.79917 -53.5436 -7.65075 -32.6869 -77.037 -3.20233 -25.4384 -1.00115 -2.34748 -1.04622 -8.30747 -193.382 -4.04122 -67.0624 -1.09916 -7.80745 -1.22529 -24.1299 -2789.09 96.7538 -928.596 32.8198 58.2298 32.3767 -307.352 -2706.36 50.1654 -911.452 18.862 -24.2745 20.3395 -311.65 -910.679 -3171.12 0.339474 0.256753 2.20852 -0.326382 -1.25358 -1.08125 6.05181 0.00173878 1.6582 -0.0525208 1.01868 10.7899 0.0218462 3.13446 -0.199517 1.88344 -88.5142 -0.197087 -29.6583 -0.554883 -16.81 -12.4117 1.8746 -3.86713 0.712979 -3.29477 84.2932 7.28372 29.6597 3.49433 18.3656 80.9144 0.159079 23.848 0.0592555 -0.262518 -0.0531205 5.93768 340.078 0.566448 103.731 -0.12854 -4.06389 0.128137 28.1611 2660.63 12.8337 890.503 -0.00420879 18.8622 2.81321 299.258 -353.997 32.6391 -113.349 14.4477 11.3305 12.0766 -34.4033 961.643 3529.21 -0.0163774 -0.0305824 -0.0159196 0.244003 -0.0117123 -0.257583 -0.297353 0.0928983 -0.100382 0.0136911 -0.0612374 -1.31973 0.0394977 -0.459342 -0.240675 -0.279446 0.564072 -1.86136 0.246553 -1.16452 0.106645 9.37755 -0.649985 3.01901 0.431024 1.78678 0.845236 -15.4881 -0.124587 -8.85369 -0.543028 -4.04914 0.83714 -1.36167 0.280793 0.119436 0.27603 -0.462934 -42.7132 0.847679 -14.6597 0.237692 -5.20071 0.223597 -5.16888 -14.9899 32.8895 -6.03752 11.3169 20.5768 11.4467 -2.66212 270.3 -11.5419 88.143 -4.67295 9.33983 -4.35379 28.0085 -49.0117 -247.197 0.711394 -0.332703 3.62753 3.6782 -0.191711 -3.45984 11.8801 0.0761792 3.99273 0.201387 2.55559 -14.2932 -0.00730632 -4.58913 -0.422757 -2.7517 -157.449 4.11547 -50.7462 4.84596 -28.645 133.395 5.9946 45.3042 3.41831 27.2861 13.1803 -2.50127 1.97477 -1.34968 -0.971835 148.797 0.663115 49.8955 0.206821 1.83632 0.196374 16.807 -460.533 -0.176397 -149.804 -0.0899798 -9.27305 -0.0559402 -47.3967 5125.44 -85.3418 1672.69 -30.8148 -99.6686 -27.4955 534.633 3628.31 117.634 1228.76 41.6348 70.4434 41.0676 419.773 1656.58 4485.03 0.00700415 0.0116506 0.0145843 -0.130224 0.020183 0.115836 0.119166 0.0176364 0.042428 -0.0135706 0.0250871 0.502554 -0.0400744 0.182402 -0.247068 0.108544 -0.606939 -0.800321 -0.168634 -0.658196 -0.0666719 -4.70132 -0.928341 -1.63655 0.313043 -1.01123 -1.42882 -13.2976 -0.573541 -7.49549 -0.315454 1.52057 0.150247 0.530153 0.0495928 -0.114402 0.0467056 0.191313 16.2585 -0.863831 5.74225 -0.293132 -5.3244 -0.32324 2.12294 18.9437 16.6825 5.62623 4.77775 13.7306 5.78361 1.43774 -127.295 -17.3962 -43.724 -5.87738 5.19488 -5.612 -15.3698 17.2469 91.7998 0.175798 0.248637 0.889396 -1.84841 -0.185775 0.172008 3.12555 -0.092808 0.88204 -0.0821057 0.466625 10.7265 -0.0747228 3.0612 -0.179569 1.57206 -33.2413 -1.86925 -11.9305 -1.35223 -6.63433 -69.6301 4.76438 -23.2097 2.121 -14.0384 13.3083 -2.05609 1.81303 -2.01624 -0.701718 41.6775 -0.777603 12.4938 -0.230295 -0.683595 -0.236172 3.23715 347.067 -1.56482 104.648 -0.53298 -3.78639 -0.457886 27.5445 931.797 38.3688 327.126 11.9685 27.9087 13.2871 120.019 -1967.24 84.0722 -656.227 27.7047 31.9949 28.4282 -218.868 493.997 2301.96 -0.00369213 -0.0105951 0.0496323 0.100513 -0.858623 0.400918 -0.0648924 -0.0285715 -0.0229452 0.00419088 -0.0091374 -0.459225 -0.0854237 -0.17418 0.118014 -0.0963175 -1.89691 0.688349 -0.714492 0.178748 -0.536254 3.59009 -0.0912981 1.25935 -1.83224 0.770776 62.9539 4.00649 20.8172 3.06367 12.6674 -0.855403 -0.251764 -0.296964 -0.0877544 0.0357497 -0.0872846 -0.107709 -14.9281 -1.85274 -5.43584 -0.605022 2.55136 -0.595402 -2.13057 54.3738 -13.0425 19.727 -3.86047 -3.3304 -4.12239 7.66468 96.1722 -1.46569 33.2006 -1.16243 -32.5235 -0.897202 11.8525 -10.023 -65.9417 0.188941 0.268783 0.977036 -1.97741 -0.866678 0.556476 3.23893 -0.140961 1.01871 -0.0840683 0.64863 11.5671 -0.25194 3.74216 -0.0813698 2.35643 -39.6668 -2.16716 -14.0404 -1.23634 -8.29661 -74.5378 1.36943 -24.638 1.63592 -15.0899 63.1022 -1.86495 18.7475 -1.49354 9.76812 41.6425 -1.18784 13.3924 -0.37307 -0.688357 -0.381313 4.16009 373.346 -5.34511 122.094 -1.82006 -1.65392 -1.73103 39.2898 1207.83 45.7228 420.537 16.8184 27.4398 15.8429 150.834 -2107.26 16.4898 -699.275 6.72581 23.0749 5.69916 -230.964 475.905 2349.45 -1.13093 2.77096 1.87749 -3.79275 -3.5472 -2.81229 -19.6496 -2.60347 -7.17798 -1.95206 -5.20477 115.732 -2.98258 36.4051 -2.15942 21.4978 -80.0299 0.523323 -25.1752 7.20464 -12.7557 -149.104 -3.8562 -59.8502 -6.36183 -37.125 241.863 5.13675 62.9041 1.43317 34.2799 -256.055 -22.9797 -91.0444 -8.75689 -17.4369 -8.58551 -34.3098 3625.25 -60.8643 1164.11 -19.0759 -43.8127 -19.1389 358.899 2558.52 -4.68127 821.503 -3.94705 -145.848 2.78766 252.685 -4396.27 -122.615 -1676.81 -91.4719 -160.201 -81.3342 -716.228 -2965.93 165.19 -0.408746 -0.105056 -2.43419 -0.943322 -0.163785 2.27881 -7.26526 -0.0778615 -2.4056 -0.0592504 -1.47136 -4.51358 -0.0516724 -1.39072 -0.0871944 -0.908688 91.7189 -1.17974 29.1328 -0.823272 15.4032 -35.9193 0.928286 -10.2676 1.76924 -5.47625 11.4877 -1.60422 2.42513 -1.55649 1.08677 -96.8524 -0.732906 -32.1961 -0.293847 -0.691398 -0.198534 -10.696 -145.439 -1.11488 -46.0666 -0.359193 -1.94918 -0.309414 -13.9773 -2591.94 19.9251 -839.515 5.52928 10.8385 6.17924 -262.034 -1025.78 13.4093 -309.986 2.39733 30.2049 3.29684 -82.4437 -1147.67 -3709.15 0.0426161 0.0372343 0.314449 -0.578908 0.188596 -0.127543 0.754774 0.179186 0.200967 0.0358004 0.0541114 1.56089 -0.148687 0.254812 -0.583094 0.113341 -12.9416 -0.236741 -4.18081 -0.472992 -2.37064 -22.1986 -2.14341 -7.76092 -1.49702 -4.14503 -12.4994 -4.34975 -4.63239 -2.44006 -2.8268 10.0259 1.60371 2.90281 0.635453 0.342235 0.566919 0.673026 49.0754 -3.10701 10.8088 -0.946446 -12.204 -0.952688 -0.170803 399.474 5.70957 130.6 2.21206 10.6749 1.89965 41.7717 -638.413 -48.1404 -220.991 -23.534 -34.1429 -19.9427 -79.8791 118.379 454.007 -1.46841 3.03009 0.783131 -1.46976 -2.54058 -5.15917 -25.2779 -1.89545 -9.76966 -1.80568 -6.58288 126.279 -3.25395 40.725 -2.19888 23.8244 -34.2781 1.76012 -10.3205 1.74368 -4.78837 -56.2373 -12.2043 -22.6096 -9.21826 -16.2866 170.061 -6.45654 52.7576 -4.24818 32.0977 -326.361 -16.8401 -120.725 -6.74537 -16.2141 -6.704 -48.596 3946.99 -66.5909 1287.8 -20.6133 -44.4882 -21.3022 410.819 1125.28 -35.6593 351.734 -10.0403 -35.6272 -9.61008 102.512 -1613.85 -250.345 -614 -112.585 -187.901 -103.091 -258.529 -3745.43 -1620.35 0.0595813 0.0548219 0.444413 -0.908861 0.251292 -0.119718 0.984716 0.0335752 0.280255 -0.0382898 0.132523 2.35416 0.0561181 0.626027 -0.294321 0.262185 -19.6691 -0.42128 -6.48409 0.0111014 -3.83947 -32.8127 -1.61698 -10.5244 -1.15361 -5.79382 -17.6603 -3.82651 -7.02427 -2.67445 -4.79208 12.206 0.278444 3.67361 0.0971205 -0.305727 0.0906642 0.961729 75.8195 1.20821 21.8686 0.398141 -6.29064 0.415613 5.02046 652.897 9.86937 216.113 3.10671 0.557611 3.40389 71.0654 -888.48 -33.3907 -288.953 -12.0166 -25.0292 -11.7034 -91.6252 134.488 614.719 -0.172169 -0.246651 -0.84737 1.86426 0.0663664 -0.190227 -3.10625 0.166676 -1.05387 0.0890544 -0.584948 -10.4621 -0.08788 -3.48041 0.0667579 -2.09431 32.1714 2.2573 10.7643 1.66071 5.11262 71.2866 -8.46333 24.6441 -4.95427 15.3326 -4.53541 -0.211305 -0.988839 0.50525 -0.282102 -42.0319 1.46341 -14.2163 0.466963 0.738769 0.500305 -4.87435 -332.828 -1.95161 -110.819 -0.564749 1.31128 -0.680714 -36.8666 -916.071 -44.9037 -307.5 -15.922 -33.7145 -16.0504 -103.5 2044.43 -149.954 700.777 -49.5308 -86.0755 -49.503 246.49 -505.556 -2248.56 -0.0120645 -0.0337927 0.0535686 0.0520104 -0.430977 0.179492 -0.211716 -0.0992853 -0.0598128 -0.0850431 -0.0236997 -1.42119 -0.0162263 -0.414425 0.0257686 -0.198997 -2.18036 1.55755 -0.79294 1.29138 -0.585997 2.13674 -2.3227 0.783139 -3.19857 0.560234 28.1065 -0.0505594 8.82936 -0.00690951 5.04352 -2.78648 -0.876145 -0.83572 -0.325627 -0.753678 -0.294619 -0.214384 -44.8274 -0.341291 -13.7109 -0.119009 0.527729 -0.0777379 -3.75064 66.5589 -31.5284 23.5517 -10.491 -26.1069 -10.8906 8.77285 65.8374 -47.3481 23.5111 -19.321 -65.4015 -17.9902 8.88361 -32.5992 -203.031 -0.247596 -0.239423 -1.54779 0.882435 0.210415 0.890868 -4.18091 0.114549 -1.43012 -0.03463 -0.906706 -10.3446 0.0399722 -3.64333 -0.366143 -2.50232 65.4838 2.8513 21.2443 0.990355 11.8038 30.2315 -2.09388 9.88845 -2.26741 5.69103 -15.2012 1.02189 -7.71117 -0.25246 -5.58466 -52.949 0.955689 -17.9752 0.316277 -0.32424 0.341388 -6.23316 -335.214 0.832864 -116.016 0.388126 -7.97949 0.317977 -41.7188 -2077.86 -62.4679 -680.656 -20.9163 -24.6633 -20.4402 -218.615 776.782 -33.3431 256.333 -11.348 -36.3733 -10.2867 83.4996 -596.064 -2688.62 -29 0.787774 -0.832453 2.3433 3.38866 2.47718 -2.12554 13.9688 0.721125 4.40746 0.635216 2.77124 -35.957 -0.553473 -12.3326 0.0219744 -7.81362 -87.9566 7.54493 -30.1968 4.69221 -16.7468 130.559 8.94966 47.8274 8.72844 30.3796 -178.59 0.150961 -55.56 -0.227063 -32.1291 185.771 6.57125 59.7757 2.23118 5.84064 2.21474 18.4299 -1164.84 -12.1343 -395.943 -4.27654 0.156099 -4.09242 -137.208 2476.11 -133.968 843.12 -42.9097 -79.7617 -43.456 292.926 3772.65 183.451 1345.57 66.0796 182.47 70.7551 508.138 2196.06 3689.05 -0.0151568 -0.0136814 -0.109374 0.207902 -0.062249 0.0422023 -0.270201 -0.140958 -0.0951078 -0.287805 -0.0169745 -0.57495 0.266388 -0.306785 0.271866 -0.232085 4.38352 0.339664 1.46554 1.34917 0.793409 7.90613 5.91163 2.29003 4.5192 1.01038 4.18576 -5.63964 1.14956 -2.83769 0.769146 -3.61267 -1.26284 -1.2526 -0.424306 -2.57454 -0.472119 -0.444923 -18.1214 5.59167 -8.46411 1.67558 5.70566 1.72944 -4.40411 -131.764 -7.24658 -44.0359 -2.23145 -27.4198 -2.21943 -14.7284 225.492 114.318 68.9072 36.6423 87.3465 38.8828 18.6243 -42.9354 -164.977 -0.440186 0.18005 -2.03415 -1.79453 -1.88475 2.6415 -7.99217 0.323456 -2.80854 0.230762 -1.8359 7.76978 0.294285 2.57668 0.489138 1.46691 72.0753 3.4049 23.1353 1.97649 12.2715 -68.9678 -4.96154 -22.0689 -1.84101 -12.8372 136.016 -1.178 45.1137 -0.640822 27.384 -108.831 2.76956 -37.6016 0.977672 1.96442 0.920252 -13.4181 251.469 6.37649 83.5534 2.10658 10.5995 2.1618 27.671 -1915.36 -71.4266 -623.197 -24.2533 -41.9294 -23.4717 -197.88 -1987.94 -102.316 -645.667 -31.2815 -43.1524 -32.0186 -202.932 -1317.32 -3080.45 0.0106199 0.0185823 0.0213724 -0.182503 -0.0267455 0.178451 0.17735 0.0492865 0.0616054 0.152523 0.0285534 0.798307 -0.0534259 0.2664 0.543872 0.129449 -0.927646 -1.35359 -0.382293 -1.85113 -0.149344 -6.61874 -2.23317 -2.32957 -2.09169 -1.28407 1.83878 0.0895556 0.272359 0.651859 -0.122175 2.22128 0.411941 0.76156 0.140493 1.27586 0.134882 0.26955 25.7219 -1.14652 8.58357 -0.415787 11.6933 -0.447052 2.87603 30.1976 29.3991 11.6631 10.3921 40.2057 9.41308 4.93586 -180.028 -40.9378 -62.4492 -14.2897 -38.3488 -13.5496 -22.5348 24.7299 137.489 0.201762 0.279189 1.10774 -1.96294 -1.36689 0.654425 3.43269 -0.0841645 1.11544 -0.0801992 0.683331 12.043 0.0748104 3.69668 0.172118 2.11797 -46.0995 -2.01062 -15.9292 -1.39857 -9.15466 -70.8659 6.12673 -24.0358 4.12167 -15.5483 96.7665 -4.50737 30.014 -2.64608 16.5755 43.8017 -0.709681 14.3635 -0.233603 -0.652286 -0.233451 4.62686 389.611 1.62514 123.061 0.546761 3.81577 0.519443 36.4429 1438.85 44.0743 492.271 15.9465 31.7555 14.9251 172.195 -1918.79 100.964 -647.654 31.3553 67.5289 32.0035 -221.402 496.815 2468.28 -0.00865298 -0.0241852 0.0388484 0.0243192 -0.246474 0.0988793 -0.153844 -0.119768 -0.060584 -0.12363 -0.0420913 -1.04338 -0.195364 -0.387466 -0.21159 -0.248246 -1.45196 2.88357 -0.450502 2.47072 -0.216032 0.916113 -2.78915 0.294772 -3.05648 0.140857 17.6565 -0.048649 6.26205 -0.00314926 3.99047 -2.05142 -1.06703 -0.767587 -0.341185 -1.1013 -0.365769 -0.310811 -33.7596 -4.21869 -12.1141 -1.36271 -4.57259 -1.42381 -4.60185 40.7005 -53.7367 12.9691 -17.4944 -46.0565 -17.9287 3.9546 25.8827 -52.4596 8.43434 -17.0806 -57.4646 -17.6192 2.67083 -24.3151 -154.036 -0.434144 0.0859458 -2.23068 -1.62996 -1.43627 2.71545 -7.63044 0.105783 -2.73097 0.102145 -1.83021 3.72515 0.145911 0.837763 0.304256 0.262418 85.2549 1.70099 27.4837 1.3121 14.3981 -58.2185 -4.18911 -20.3663 -2.69477 -12.7213 105.307 -0.308685 34.814 -0.274256 21.1485 -100.584 0.849602 -35.2083 0.328191 0.770714 0.281725 -12.8497 121.094 3.17408 31.6301 1.04505 6.64388 1.0358 4.65784 -2443.78 -37.5219 -798.162 -13.1248 -28.9125 -12.2406 -255.495 -1559.57 -77.4849 -537.398 -25.1188 -51.3392 -25.6274 -190.625 -1178.56 -3295.98 -0.00827087 -0.0251141 0.126224 0.241349 -2.16275 1.03481 -0.141783 -0.0362648 -0.0264692 0.00684321 -0.00211272 -1.08079 -0.256423 -0.251266 -0.0460984 -0.0653564 -5.12459 0.621833 -1.87062 -0.283041 -1.06871 9.09757 1.88716 3.43492 -0.211029 2.13124 157.468 0.568588 52.6205 1.18691 32.7897 -1.82289 -0.311726 -0.430899 -0.108794 0.0572448 -0.0986812 -0.0202593 -34.8842 -5.52472 -9.29092 -1.935 -1.00099 -1.83886 -1.50483 156.041 -12.3994 55.481 -4.5242 6.04826 -5.06959 20.5874 257.197 36.7054 93.411 13.0274 -3.03047 12.3672 36.3974 -20.8327 -145.049 0.48204 0.0903367 3.04217 1.46227 -1.10726 -2.48515 8.37534 0.45645 2.71805 0.168986 1.5701 3.773 0.102326 1.17285 0.411545 0.660483 -129.676 5.98859 -43.8732 4.24926 -26.0468 57.4859 -7.50184 16.0732 -3.98368 9.20527 75.4978 1.1328 23.142 0.276834 12.9539 109.14 4.11983 35.8399 1.4556 1.67204 1.42149 11.5681 118.188 2.1832 37.6591 0.631126 8.6361 0.552249 11.5487 4145.68 -117.148 1396.78 -39.794 -78.081 -39.7996 475.599 1694.95 -129.41 508.857 -52.8492 -64.7529 -49.3724 128.753 1264.18 3937.24 -0.085839 0.51176 0.260179 -4.58814 -10.8866 6.35652 -1.52575 0.311388 -0.556953 -0.23088 -0.351027 21.9869 -0.316256 6.35369 0.347075 3.4773 -9.80341 2.38524 -1.829 -1.07002 -0.479226 -174.704 -4.30313 -60.1446 0.167974 -38.9397 763.572 0.835861 246.654 7.34825 144.513 -20.3396 2.75879 -7.22141 1.16409 -2.0865 1.0226 -2.59331 708.475 -6.77002 215.362 -2.31262 7.82644 -2.31395 58.013 277.04 -44.6914 65.5252 -9.81778 20.6582 -9.74896 5.15664 -4989.22 -102.666 -1702 -42.4909 -13.7241 -36.0259 -593.23 -241.018 1032.53 -0.589434 0.529493 -1.89719 -2.457 -2.56716 2.17438 -10.4395 0.284221 -3.86581 -0.0718398 -2.54693 22.1968 -0.0891795 7.06114 0.689781 4.11669 78.0817 1.65129 24.55 -1.25941 13.3936 -94.2151 -9.61313 -29.98 -7.16236 -18.9723 170.141 -8.06361 58.4131 -4.67102 35.9167 -138.67 2.28289 -49.7683 1.02488 -0.984782 0.797757 -18.9216 697.88 -1.73366 225.76 -0.585611 14.7131 -0.551908 70.6 -2410.18 -39.0356 -774.083 -10.8506 20.2357 -12.1692 -238.336 -2709.55 -214.212 -881.201 -64.422 -160.415 -64.1518 -274.226 -1637.33 -2845.8 0.0930982 0.0602983 0.827649 0.690679 -0.801773 -0.930308 1.60264 0.769133 0.49713 0.197813 0.291457 2.51293 -0.609141 0.918475 -0.458609 0.576754 -36.2267 8.29691 -12.8114 2.23141 -8.09634 26.4274 -18.2948 9.75664 -9.98808 5.31724 53.6691 -0.206493 18.0465 -2.58956 10.521 20.6915 6.65344 6.60163 2.48613 1.74525 2.36153 1.986 78.5446 -12.6688 27.8785 -4.12464 -9.52977 -4.25217 10.4336 1189.25 -178.556 413.402 -58.8307 -46.1573 -60.1828 149.258 758.394 -342.083 271.925 -130.854 -185.663 -117.411 104.119 237.463 882.037 0.165169 0.253496 0.739205 -2.07202 -0.564165 0.720293 2.72978 -0.0455447 0.928231 -0.0521771 0.549671 10.8857 0.0776949 3.64067 0.0652432 2.06428 -32.7162 -1.12518 -10.9889 -0.749319 -6.30501 -74.8064 7.04543 -25.4889 3.81133 -16.6667 39.6483 -1.18352 11.425 -2.80356 5.76971 33.8369 -0.373617 11.4343 -0.122939 -0.40155 -0.133667 3.91994 350.589 1.68343 117.136 0.536549 1.53371 0.497326 39.2593 1085.98 25.8089 363.975 9.00752 17.918 8.54498 122.507 -2025.56 117.602 -685.752 35.9968 59.2142 37.856 -235.267 372.821 2001.8 0.0245422 0.0219447 0.178164 -0.335493 0.103036 -0.0700416 0.442786 -0.194367 0.115783 -0.195573 0.036195 0.930825 -0.00989122 0.37772 -0.0423159 0.23358 -6.76422 0.538037 -2.44579 0.870812 -1.34543 -12.8288 3.59565 -3.70665 1.98353 -2.21372 -7.04138 -1.10699 -2.51593 0.74983 -1.81078 5.99151 -1.74764 1.71577 -0.585908 -1.75504 -0.633645 0.385501 29.612 -0.201964 11.3032 -0.093173 -0.888151 -0.074784 4.71712 192.609 -9.78193 68.1187 -3.22531 -16.0705 -3.06602 25.2844 -367.916 66.6122 -112.187 25.25 36.3676 24.546 -30.1581 72.0653 274.911 -0.32372 -0.0598541 -1.83115 -0.742857 -1.13872 2.21794 -5.68082 0.125169 -1.99527 0.0644956 -1.36438 -2.51724 0.0144806 -1.58288 0.19981 -1.50024 74.5318 0.928593 24.4916 -0.44085 14.0175 -30.5187 -1.64118 -8.07732 -1.84816 -4.29549 74.2626 -0.909453 23.2974 -1.5346 13.5869 -74.7677 0.964476 -25.8494 0.310562 0.365079 0.40149 -9.21054 -79.399 0.304355 -42.1344 0.08627 4.17659 0.12721 -24.4646 -2275.2 -24.6883 -751.884 -8.43462 3.01841 -6.63134 -246.183 -940.347 -38.9049 -271.96 -13.418 -42.2739 -12.0536 -64.3789 -874.712 -2705.75 -0.0312796 -0.0522882 -0.0619546 0.573993 -0.101595 -0.510775 -0.528186 -0.0426152 -0.161281 0.0355907 -0.0942289 -2.25918 -0.172295 -0.671973 0.281283 -0.390739 2.62116 0.174602 0.885323 0.0559208 0.474191 19.6646 -0.655896 6.51863 -1.36243 4.0465 7.33959 -6.17009 2.08388 -1.97727 1.34902 -6.68921 -0.361246 -2.10715 -0.132164 0.296467 -0.129023 -0.621146 -73.2083 -3.72882 -22.6647 -1.30759 6.06139 -1.2669 -6.38952 -83.1718 -3.77965 -27.9847 -0.731548 -1.33158 -0.797875 -9.50194 505.269 -9.59334 168.218 -3.63405 -21.7334 -3.01802 56.0058 -75.3025 -407.547 -30 0.756432 -0.794873 2.23648 3.21881 2.56026 -2.10274 13.413 0.790035 4.5683 0.600913 2.86693 -34.3337 -0.213536 -11.0073 -0.203257 -6.88499 -83.947 6.73194 -28.4611 5.60867 -16.3038 124.015 10.6856 45.6073 10.3349 28.9865 -184.579 -1.8464 -57.8644 -1.09351 -33.4472 178.38 7.17514 60.3782 2.5635 5.5282 2.50512 20.7294 -1112.26 -4.7845 -361.471 -1.48807 -4.69385 -1.55081 -114.207 2363.23 -119.058 797.945 -36.9438 -97.3398 -38.368 272.858 3583.55 216.339 1281.54 74.6211 212.698 80.5899 487.318 2108.68 3557.42 0.0174906 0.0157879 0.126297 -0.240057 0.0717803 -0.0485614 0.311806 0.256167 0.100832 0.445027 0.0140713 0.663475 0.0830982 0.271131 0.348505 0.174652 -5.06178 -0.756243 -1.71623 -1.44392 -0.923096 -9.12893 -4.05951 -2.65658 -3.69071 -1.06749 -4.82666 -2.4636 -1.39008 -1.22029 -0.839997 4.16893 2.29075 1.36596 0.787255 3.97735 0.823055 0.432088 20.9116 1.75268 8.02564 0.740437 7.33073 0.768175 3.40435 152.151 15.6626 51.3289 5.47792 29.3779 5.04628 17.5057 -260.368 -79.398 -79.7999 -28.3837 -71.813 -27.9274 -21.5223 49.5465 190.379 0.619896 -0.270855 2.96014 2.80172 0.961008 -3.03523 11.255 0.0474177 3.83089 0.18684 2.42984 -11.6883 0.0882912 -4.0787 0.164985 -2.6451 -104.886 -0.301689 -33.2716 -0.116531 -17.4344 107.676 4.0691 36.2657 2.38883 21.0769 -69.3528 -2.27353 -23.0867 -1.2694 -14.2681 153.263 0.665399 51.8248 0.121069 1.87992 0.208327 17.7672 -378.293 1.86473 -130.062 0.62738 3.49132 0.637713 -46.0259 2787.28 21.5041 899.885 2.33759 12.1247 4.9169 280.937 3103.67 89.0807 1042.84 25.824 58.0433 26.5506 352.1 1855.13 4276.56 0.00842103 0.0225764 -0.028921 -0.106836 0.551583 -0.240398 0.140629 0.0258644 0.0472594 0.0920259 0.0374936 0.9699 0.0798245 0.33396 0.443412 0.249726 1.25529 -0.348371 0.496186 -0.708198 0.299107 -3.87457 1.04887 -1.32553 0.262803 -0.927042 -37.9218 0.288183 -11.6457 0.246398 -6.771 1.76136 0.216285 0.590597 0.066225 0.770238 0.0719893 0.199221 31.2507 1.71598 10.6498 0.557035 9.53769 0.605906 3.71006 -40.8634 7.52867 -15.3238 2.7368 15.3255 2.76164 -6.23186 -105.387 18.7599 -35.8649 7.98478 4.51977 7.44406 -12.5421 19.6095 132.509 -0.199416 -0.27662 -1.08325 1.95386 1.21075 -0.597685 -3.39278 0.0780136 -1.1825 0.148135 -0.767872 -11.9322 -0.0814325 -3.99008 0.294159 -2.46928 45.0802 2.50023 15.4149 2.20454 8.71038 70.5382 -6.73414 24.4755 -4.32219 15.3111 -85.7132 7.4582 -26.9376 5.924 -15.738 -43.2924 0.657429 -14.8774 0.22085 1.23055 0.212512 -5.26626 -386.027 -1.76786 -128.99 -0.617789 6.24176 -0.611245 -43.2878 -1407.03 -54.2127 -478.013 -18.3165 -48.4675 -18.9283 -165.006 1909.92 -111.973 654.602 -35.2845 -71.1803 -36.257 230.101 -491.039 -2441.7 0.0232197 0.0391125 0.0435294 -0.417672 0.0715606 0.37738 0.412828 0.0673512 0.144394 0.00923078 0.0869526 1.68736 0.177965 0.591921 -0.120111 0.36522 -1.62692 -0.575921 -0.486788 0.175858 -0.0931193 -15.7339 0.654253 -5.27718 1.90291 -3.34082 -5.12635 -0.323112 -1.33404 -0.30702 -0.64748 5.50484 0.604991 1.89816 0.227883 0.0881728 0.224828 0.675831 54.5962 3.84621 18.8427 1.32811 -2.57719 1.34932 6.72062 45.6046 10.9308 14.1955 2.38017 -3.1572 3.23553 4.11785 -444.525 11.0427 -148.898 4.28018 34.0442 3.44925 -50.1562 65.248 325.431 -0.562085 0.129993 -2.98561 -2.36991 -0.431485 3.00032 -9.87911 -0.15801 -3.36426 -0.00992162 -2.1353 5.63428 -0.135168 2.4636 -0.00329147 1.70234 114.108 -1.24175 35.9119 0.180917 18.7945 -84.6477 -2.19374 -28.4366 -2.35959 -17.3451 31.6363 -5.63354 10.986 -2.58471 8.14633 -130.225 -1.49217 -44.0768 -0.434426 -0.251522 -0.522136 -15.1116 183.155 -2.91117 73.77 -0.934294 0.00458542 -1.01806 33.2671 -3270.83 17.0151 -1051.6 4.98065 -8.59506 5.82432 -325.018 -2267.56 -43.0631 -760.369 -14.4373 -46.8121 -13.5977 -256.215 -1525.88 -4204.63 0.000246733 0.000658091 -0.00279953 -0.00629084 0.0498741 -0.022644 0.00422962 -0.0244222 0.0100322 -0.0719874 0.0103022 0.0283211 0.0545356 0.0395092 -0.181177 0.0276372 0.113659 1.30045 -0.209204 2.01848 -0.331513 -0.237131 -2.40583 -0.0781196 -0.474824 0.020934 -3.6313 1.65061 -2.80678 -0.78313 -2.58155 0.0543797 -0.209302 0.0920747 -0.0600736 -0.61698 -0.071764 0.0813126 0.914104 1.17366 0.951929 0.437116 -3.89826 0.405671 0.754201 -3.46083 -26.4035 3.85843 -9.3433 -40.981 -8.78042 4.52683 -6.70392 -45.3731 -2.21969 -14.7564 -8.97383 -15.1638 -0.725946 0.621469 4.039 0.310992 0.079021 1.83169 0.61402 1.0236 -2.20452 5.40342 0.0981028 1.89376 0.07769 1.2946 3.30039 0.381477 1.88797 0.230354 1.59429 -78.0777 1.82354 -26.6061 2.09975 -15.7628 24.1389 2.84765 7.37435 1.66439 4.37875 -69.7931 0.642905 -21.9236 0.958032 -12.7707 70.4124 0.951917 24.3403 0.286656 0.806529 0.30517 8.58853 103.383 8.0069 50.9437 2.75251 4.84705 2.80843 27.8676 2496.11 -32.5507 845.048 -11.3819 -37.2356 -12.059 290.316 711.725 63.5538 225.96 20.245 38.4065 19.9603 68.4409 815.599 2605.52 0.783506 -1.95585 0.0730175 7.10478 11.6669 -4.03102 13.9265 1.25255 4.30222 1.8224 2.31676 -84.0301 0.00438765 -28.6983 0.453721 -18.0133 -2.75126 12.2411 -2.09697 10.6715 -0.946915 270.532 14.919 93.3953 9.38029 62.0964 -818.304 8.84794 -264.745 3.2583 -156.676 185.652 11.2102 58.9695 3.93744 16.5121 3.80968 17.7367 -2707.66 0.00366946 -917.93 0.0272146 8.33006 -0.0219143 -316.354 77.7494 -230.55 48.2252 -78.4171 -200.908 -73.7833 30.4425 7725.86 316.154 2640.53 116.059 204.793 110.707 924.537 2199.92 -210.446 0.607421 -0.54533 1.95754 2.54073 2.55808 -2.19531 10.758 -0.0392422 3.7409 0.435149 2.41905 -22.8607 0.482219 -7.67246 0.134414 -4.72882 -80.5655 -0.465234 -26.9216 2.22798 -14.5861 97.4257 10.7293 30.8215 8.29836 19.2373 -169.539 8.55117 -58.3936 5.02731 -36.2364 142.902 -0.106336 49.1362 -0.321035 4.21271 -0.109117 17.4139 -718.754 9.96787 -240.899 3.14674 2.55469 3.3518 -81.2476 2486.85 14.7895 831.44 2.94148 -39.9865 4.42435 279.043 2801.88 236.631 907.776 69.6191 182.982 69.7278 280.563 1687.29 2933.69 0.0151598 0.0137846 0.109356 -0.211588 0.0620275 -0.0405099 0.260969 0.169294 0.126501 0.332201 0.0665073 0.574475 -0.16333 0.254181 0.542028 0.209857 -4.78659 -0.331959 -1.48807 -0.962805 -0.863884 -8.096 -5.49731 -3.02952 -3.09303 -1.34444 -4.152 1.70584 -1.55328 0.812608 -0.997549 3.36934 1.46258 1.46705 0.546155 2.86628 0.59946 0.72101 17.9559 -3.39787 7.29449 -1.06491 11.3005 -1.10152 3.32675 157.134 7.6646 50.1428 2.46573 21.4251 1.80053 15.1373 -232.333 -107.599 -84.0803 -40.235 -60.8359 -38.9579 -32.5643 38.6677 155.873 -0.166525 -0.255275 -0.752116 2.08206 0.666956 -0.768092 -2.7522 0.0421429 -0.986929 0.133697 -0.663566 -10.962 -0.0766959 -3.88827 0.367447 -2.58384 33.2876 1.28716 11.4685 0.865487 6.81864 75.1687 -6.08384 24.9595 -3.25629 16.0788 -46.8723 2.44744 -14.2082 4.22041 -7.61865 -34.1147 0.345483 -11.9503 0.11687 1.07495 0.117339 -4.36813 -353.049 -1.66208 -122.726 -0.563442 7.75567 -0.538505 -44.2648 -1104.95 -29.4092 -376.698 -9.90998 -20.5121 -9.95881 -131.155 2035.37 -100.197 677.287 -30.5328 -49.1484 -32.2477 224.75 -375.881 -2017.35 -0.113498 -0.0718679 -1.0048 -0.849019 0.958459 1.1362 -2.04772 -0.273109 -0.752647 0.110344 -0.449729 -3.04841 1.05719 -1.05637 0.80961 -0.708175 38.1486 -3.6569 12.7719 0.724521 8.67414 -32.4653 18.8462 -9.98079 10.257 -5.71495 -65.5001 1.43548 -21.3841 1.55868 -12.8131 -27.7084 -2.49017 -9.89409 -0.960993 0.952827 -0.854329 -3.75206 -96.9778 22.3958 -33.1864 7.69905 17.1401 7.64414 -11.6338 -1086.27 66.9848 -364.776 22.8554 -16.3494 22.5006 -124.147 -931.071 354.925 -295.389 123.671 192.169 119.331 -87.8697 -333.274 -1169.13 -0.529389 -0.0337462 -3.32485 -1.99249 1.35948 2.79106 -9.29002 -0.167878 -3.19376 0.0160989 -1.92036 -1.41924 -0.0337725 -0.702341 0.224134 -0.515869 135.329 -1.94101 45.1707 -1.82866 26.4694 -81.8573 4.28858 -23.2789 0.611004 -13.0556 -88.6596 1.90487 -25.872 2.77919 -14.8391 -122.27 -1.69182 -41.6654 -0.566917 -0.187158 -0.530387 -14.5245 -44.7658 -0.710253 -19.7583 -0.241098 4.69899 -0.239963 -10.0077 -4131.12 28.9879 -1379.47 9.4365 26.4055 12.5793 -461.555 -2522.2 74.1654 -762.604 31.4516 0.990478 28.07 -201.716 -1430.44 -4217.13 -0.00486043 -0.00822118 -0.00967113 0.0874596 -0.00701499 -0.0802888 -0.082073 -0.0486367 -0.0420537 -0.0895425 -0.0312402 -0.355207 0.0509662 -0.177312 -0.146666 -0.130188 0.409164 1.61579 0.181203 2.33999 0.0949782 2.9963 1.81144 0.573936 1.65268 0.146577 0.506791 3.38053 0.775399 2.41437 0.571525 -1.03941 -0.410864 -0.470891 -0.135141 -0.756632 -0.147836 -0.240497 -11.5104 1.09998 -5.11159 0.318195 -3.17084 0.328939 -2.56314 -12.9831 -34.1937 -5.27811 -11.6158 -49.5232 -11.3477 -2.41274 76.9881 31.2795 18.4488 10.5568 28.5543 10.2782 1.46824 -11.701 -63.6238 -31 -0.703038 0.734878 -2.06228 -2.94757 -2.66241 2.06833 -12.4663 -0.706564 -4.16342 -0.47185 -2.76482 31.7423 0.312399 10.1045 0.522272 5.90679 77.4084 -6.51946 27.2221 -5.22937 15.5279 -113.565 -8.70599 -42.8368 -8.32362 -27.4873 191.944 2.26383 60.5709 1.54971 34.9115 -165.789 -6.42304 -55.3856 -2.27141 -4.36977 -2.22455 -18.547 1028.31 6.9066 332.633 2.21938 11.5607 2.17015 104.059 -2179.16 115.638 -754.146 37.6815 90.8382 37.6583 -270.094 -3281.58 -177.32 -1194.21 -63.3176 -172.807 -68.6262 -465.76 -1959.84 -3319.51 -0.104389 -0.0662947 -0.92647 -0.784129 0.880788 1.05081 -1.86094 0.0143359 -0.687744 0.0960036 -0.41853 -2.78599 -1.80568 -0.876084 -0.687649 -0.526684 37.1315 -1.90814 11.8398 -1.14992 7.73654 -29.819 -7.854 -9.6997 -6.53554 -5.23948 -59.2261 -13.2041 -19.8665 -6.28798 -11.6926 -24.8813 0.0836319 -8.91852 0.197072 0.792499 0.137804 -3.39816 -87.8096 -37.969 -28.1864 -12.9472 -14.4822 -12.8726 -8.65962 -1116.13 34.5107 -361.504 13.8521 19.7954 11.7509 -113.517 -850.474 -156.556 -280.096 -70.5003 -129.616 -60.7387 -90.8337 -295.706 -1042.98 -0.588542 0.247725 -2.77691 -2.5818 -1.21288 2.94652 -10.6858 -0.126621 -3.73048 -0.171425 -2.35723 10.6902 -0.0304395 3.4139 -0.0495974 2.11938 98.3933 -1.40707 31.0297 -0.716626 16.2042 -99.2243 -1.34288 -33.0264 -0.559654 -19.4062 87.5296 -5.1791 29.6518 -3.04605 18.0129 -145.511 -1.37254 -50.051 -0.362929 -1.73068 -0.440968 -17.7327 345.988 -0.61992 112.126 -0.204914 -1.00749 -0.196913 35.203 -2614.75 9.76912 -840.951 6.24883 3.25847 4.72243 -260.262 -2860.05 -35.8388 -953.44 -6.54295 -21.9409 -8.25824 -316.858 -1761.3 -4093.79 -0.0592084 -0.102786 -0.0971742 1.00611 -0.106405 -0.941827 -0.988768 -0.0360882 -0.345029 -0.0492042 -0.203123 -4.41576 -0.181466 -1.5916 -0.260261 -0.946188 4.21775 0.151167 1.10159 0.0499504 0.418756 36.4881 0.0823127 12.2025 -0.307577 7.67001 7.3154 -3.41731 2.48245 -2.91155 1.29957 -12.3842 -0.303582 -4.25894 -0.0992492 -0.42373 -0.0994629 -1.5076 -142.278 -3.90396 -50.0147 -1.26579 -5.64983 -1.321 -18.4275 -137.3 -3.38703 -39.2134 -0.972743 -1.23131 -1.35196 -8.74804 992.467 3.9361 332.667 1.59347 -3.26365 1.0418 111.795 -137.875 -764.094 -0.182288 -0.254965 -0.94461 1.85464 0.378172 -0.221718 -3.10136 0.0742905 -1.09371 0.0766391 -0.716582 -10.9981 -0.0623987 -4.02832 -0.0396915 -2.65631 39.3107 2.286 12.2202 1.94265 6.42828 66.9559 -7.25484 23.2632 -5.0787 14.6884 -26.772 5.25738 -6.0045 3.65065 -2.99236 -39.5739 0.626292 -13.7082 0.205717 0.624892 0.210337 -4.90932 -355.806 -1.35644 -126.454 -0.475002 -0.950642 -0.46044 -47.3052 -1226.96 -49.475 -391.411 -17.2806 -42.6859 -17.0569 -119.201 1812.93 -121.859 621.912 -38.7013 -85.1833 -40.1808 218.857 -448.862 -2238.54 -0.000679693 -0.00115133 -0.00128907 0.0121424 -0.00145497 -0.0111377 -0.0120844 -0.0678996 -0.0156578 -0.0405648 -0.0121985 -0.0496697 -0.277082 -0.0261828 -0.187709 -0.0225591 0.0481792 0.370605 0.0658647 -0.211164 0.051553 0.457408 -1.02904 0.394923 -1.02693 0.272683 0.104229 5.88192 0.163397 2.99101 0.174945 -0.161139 -0.603785 -0.157181 -0.22707 -0.360785 -0.214405 -0.124871 -1.60711 -5.97706 -0.743593 -2.08242 -4.0494 -2.00131 -0.390807 -1.35053 -6.93068 -1.38184 -1.89566 3.94231 -2.02222 -1.10513 12.923 -19.3448 8.87753 -6.38171 -19.2901 -6.25226 6.02929 -1.90996 -9.54797 -0.503574 0.102343 -2.61464 -1.98172 -0.997603 2.8454 -8.85074 0.0565472 -3.13843 -0.00259051 -2.01417 4.43587 0.0987566 1.08583 -0.152209 0.711123 99.9294 2.07695 31.4143 1.94445 16.3262 -70.7825 -2.12391 -24.1755 -1.28076 -14.7123 73.1439 3.70232 24.4153 2.24795 15.0807 -116.669 0.404125 -40.5816 0.208475 -0.169991 0.180365 -14.6619 144.198 2.15447 39.5769 0.739657 -3.23883 0.798443 7.35236 -2864.42 -45.5698 -920.258 -14.9034 -41.6572 -14.3154 -283.71 -1896.14 -41.1796 -642.907 -14.915 -26.7801 -13.7233 -221.328 -1367.04 -3814.21 -0.00484819 -0.0132675 0.0587912 0.126901 -1.03737 0.476899 -0.0831102 -0.0390183 -0.0323422 -0.0519024 -0.0255308 -0.570971 -0.144124 -0.207175 -0.229393 -0.160885 -2.38687 0.671273 -0.67132 0.470507 -0.318107 4.7835 -0.637958 1.46985 -1.32324 0.992778 75.53 -1.24309 25.1451 -0.879659 15.8437 -1.06854 -0.334958 -0.396808 -0.113077 -0.445696 -0.115809 -0.163118 -18.4289 -3.10496 -6.50992 -1.0504 -4.94078 -1.06233 -2.43906 72.6787 -13.5224 21.7823 -4.31316 -9.41012 -4.40982 5.79849 135.234 -11.4257 42.7785 -3.46875 -24.4416 -3.87184 12.7246 -12.2116 -80.4278 0.408746 0.105056 2.43419 0.943322 0.163785 -2.27881 7.10186 0.192262 2.11744 0.147721 1.2563 4.38779 0.284886 1.3519 -0.0882583 0.554453 -103.76 2.94839 -34.9298 2.77722 -20.659 37.0847 0.668336 11.6218 -0.48974 5.98943 -11.1676 0.919707 -3.59957 1.00604 -3.35352 92.5449 1.80124 28.7631 0.497266 1.45628 0.528483 8.15 137.445 6.00314 43.5437 2.20175 -1.79448 2.08133 12.9198 3317.16 -54.4477 1113.89 -20.6502 -49.2023 -19.8545 377.005 1093.43 24.7809 352.894 13.7515 -0.88409 6.71154 107.539 1071.96 3428.27 -0.290171 0.242945 -0.929065 -1.42204 -2.50693 1.62299 -5.15765 -0.691578 -2.00096 -0.168108 -1.01931 10.4377 0.0996321 3.80974 0.343219 2.46323 35.0066 -3.50882 11.7516 -1.10866 7.85262 -54.1475 3.02066 -12.3192 -8.62559 -8.8711 175.833 -1.09359 64.5633 0.0483307 40.7744 -68.7561 -6.1753 -25.4621 -2.26888 -1.61103 -2.22317 -10.2704 336.331 2.15152 119.283 0.741486 7.5489 0.68712 44.4982 -989.273 65.227 -332.335 20.3299 19.1038 20.1707 -112.451 -1546.35 51.0813 -407.153 35.6019 -169.465 27.1436 -62.0101 -814.738 -1555.66 0.87987 -0.860763 3.02677 4.19802 1.63717 -2.61219 15.5834 0.318598 5.11768 0.468459 3.29191 -36.0839 0.0492588 -13.05 0.107388 -8.20153 -124.572 3.34054 -40.0021 4.17978 -21.4471 160.976 11.2408 49.7401 10.0683 30.8188 -108.505 11.1461 -40.1476 5.60683 -26.762 206.998 3.17069 68.5087 0.775811 4.66881 0.993197 22.3245 -1134.5 0.812088 -399.937 0.391037 1.83627 0.335739 -148.157 3845.2 -60.6776 1252.16 -21.8133 -76.9494 -20.6303 397.224 4629.53 266.607 1477.17 69.6888 232.492 74.2994 441.151 2444.1 4016.69 0.0246353 0.0224017 0.178291 -0.344869 0.100397 -0.0648146 0.424084 0.0719876 0.165849 0.0944959 0.0549015 0.93359 -0.604071 0.373721 -0.566228 0.20747 -7.80391 -0.019838 -2.54403 -0.722931 -1.45212 -13.1957 -3.84862 -4.80586 -2.1758 -2.58152 -6.72037 3.99442 -2.88775 2.54763 -2.10185 5.47531 0.628431 2.04213 0.27972 0.824627 0.285722 0.842412 29.1805 -12.5783 11.0344 -4.04459 -11.7889 -4.27261 4.55413 256.186 1.08563 84.3321 0.229401 16.3984 0.403933 27.4617 -378.681 -77.5856 -134.518 -31.8319 -44.3347 -29.8033 -50.7201 62.8365 253.303 0.164337 0.252384 0.731702 -2.06563 -0.505005 0.69184 2.71605 -0.0409954 0.883415 -0.0405833 0.530763 10.8379 0.0759505 3.4561 0.0468548 1.99047 -32.3841 -1.28008 -10.1885 -1.25853 -5.72627 -74.5756 7.88252 -25.6365 4.14121 -16.4777 35.4907 -0.62881 10.2718 -1.20361 5.29892 33.6666 -0.336037 11.045 -0.112479 -0.305892 -0.119892 3.5616 349.051 1.64591 113.002 0.557869 1.13831 0.511541 35.4271 1074.96 29.2274 345.038 10.0134 29.173 10.0634 106.25 -2019.31 132.742 -687.72 41.1022 65.1985 44.0962 -238.584 370.944 1992.2 -0.0155511 -0.0139033 -0.112561 0.21201 -0.0655428 0.0449855 -0.280571 -0.0636485 -0.054009 -0.19097 -0.00734413 -0.589735 -0.504258 -0.198817 -0.87594 -0.112653 4.27352 0.318424 1.65264 1.08705 0.973246 8.10697 -0.440499 2.21587 0.153853 1.06889 4.47913 0.875297 1.78419 0.597924 1.2353 -3.79651 -0.577796 -0.91258 -0.165251 -1.72856 -0.145518 -0.0595077 -18.761 -10.6995 -6.30253 -3.58595 -18.5832 -3.65289 -2.12867 -121.687 -6.3174 -45.0755 -2.46416 -20.9264 -2.91025 -18.0641 232.499 -7.07339 68.4766 -6.05366 3.92488 -5.12429 16.3098 -45.6641 -174.191 0.388568 0.0750576 2.20268 0.952086 0.737138 -2.29669 6.81881 -0.114774 2.07605 0.167663 1.16137 3.15664 0.0109376 0.665353 0.573088 -0.0797057 -89.654 -1.63982 -29.5555 0.102935 -17.1347 39.1144 1.71788 10.609 1.37262 5.06087 -48.073 2.03791 -15.9576 1.83724 -10.4993 89.7453 -0.846464 28.2294 -0.331897 1.71217 -0.402802 8.24238 99.5671 0.230178 25.0885 0.0770626 12.0823 0.107797 2.72797 2736.83 40.3374 906.366 14.2644 5.06644 11.6924 298.134 1205.2 41.9432 353.832 15.1206 33.7197 12.2694 86.3247 1049.94 3258.17 0.00579165 0.0162293 -0.0255596 -0.0215462 0.184283 -0.0746098 0.0977976 -0.0292734 0.0333997 -0.0161345 0.0187526 0.701208 -0.24933 0.235015 -0.215775 0.134945 1.08137 0.00423357 0.381668 -0.532591 0.294175 -0.738155 1.6137 -0.257946 0.572099 -0.147628 -13.3133 -0.00375476 -4.21089 -0.0136858 -2.439 1.23856 -0.246887 0.420018 -0.0815958 -0.135478 -0.0815527 0.145715 22.7225 -5.38424 7.60603 -1.78109 -4.65671 -1.8185 2.56186 -34.3129 -0.12509 -11.8926 -0.227524 11.2051 -0.170115 -4.27642 -18.9665 27.5804 -6.54148 9.53093 9.7396 9.37672 -2.30986 13.9428 95.6268 -32 0.0921567 0.16063 0.162342 -1.57119 0.0864317 1.44229 1.63412 0.121243 0.504194 0.0372485 0.273726 6.93823 0.370707 2.09393 0.140576 1.13518 -6.09354 -0.886584 -1.67837 0.633691 -0.5079 -60.5352 -0.636649 -20.9893 0.527202 -12.2761 -6.23121 4.93565 -0.503292 4.69244 0.104213 21.7322 1.09574 6.89165 0.380669 0.354673 0.36399 2.05371 224.768 8.04107 70.2296 2.74718 3.09747 2.65474 20.2282 171.542 17.1678 50.6476 5.64171 -11.3179 6.14621 12.7599 -1749.23 -17.3853 -601.035 -5.0217 3.51445 -5.38849 -213.605 256.903 1307.59 1.09127 -2.16584 -0.412574 1.2674 2.82846 3.18141 19.4541 0.879128 7.48594 1.31658 5.02434 -91.0179 2.11411 -29.0861 1.02628 -16.6826 16.5353 -1.76958 4.99708 -1.70208 2.40022 48.1971 7.77814 20.6468 6.68655 14.9064 -190.192 3.61308 -61.6874 1.63554 -36.1642 260.107 8.29768 95.8748 3.08878 12.3963 3.32926 38.136 -2868.72 43.5159 -930.606 13.8675 20.4813 13.9735 -293.244 -497.032 33.8013 -155.466 9.64138 32.6619 9.92922 -45.0189 1374.64 159.563 547.205 63.7872 135.783 64.3162 244.629 3091.29 1357.76 1.75474e-05 1.49746e-05 0.000130483 -0.000254357 9.36081e-05 -5.79205e-05 0.000318597 0.236472 0.0073609 0.302579 0.0435788 0.000646207 0.35764 -0.00968983 0.647189 0.152509 -0.00462336 -0.900704 -0.100448 -0.841043 -0.0302012 -0.00977548 -3.9923 -0.323606 -3.02323 -0.0252637 -0.00675539 -0.602437 -0.456235 -0.327542 -0.0630106 0.00433841 2.14674 0.0673061 0.698604 2.74687 0.721995 0.0659021 0.0209145 7.71669 -0.206749 2.50455 13.9642 2.58091 -0.200753 0.122864 15.9579 1.79325 5.97946 14.9006 5.79888 1.74393 -0.28177 -76.7174 -6.24985 -27.8265 -58.0957 -26.8983 -6.22023 0.0525131 0.20158 -0.335518 -0.28716 -2.35801 0.614261 2.81325 0.521588 -5.60308 0.104132 -1.9209 0.125061 -1.09782 -12.3366 0.05825 -3.98643 0.255405 -2.11369 102.347 1.88255 33.9963 0.927161 20.1595 22.277 1.38058 7.21733 0.88452 5.18626 -193.413 -0.973743 -65.9822 0.715634 -39.4757 -70.1777 0.856744 -23.848 0.29333 0.971256 0.272075 -8.25195 -397.492 1.23444 -129.845 0.369304 5.32043 0.339188 -41.4469 -3331.7 -43.437 -1109.22 -15.7323 -23.6953 -13.8677 -369.227 605.93 26.5262 198.884 9.47955 17.4517 9.37982 63.8132 -781.301 -3445.41 0.00247325 0.00723503 -0.0345529 -0.0683429 0.593137 -0.278394 0.0420788 -0.0161478 0.00859198 -0.0309247 -0.00201 0.312088 0.106312 0.0749178 0.0617313 0.0123589 1.43794 1.40195 0.526648 1.9065 0.405486 -2.46731 -2.4255 -0.800765 -0.910389 -0.539729 -41.9901 3.17712 -13.6503 1.23245 -8.37347 0.536933 -0.137288 0.132846 -0.0483888 -0.262703 -0.0450346 0.0131604 10.0966 2.29322 2.73874 0.791882 1.33409 0.772702 0.492389 -44.8809 -29.2414 -15.9747 -9.83385 -39.7531 -9.55755 -5.97141 -66.8058 -44.1178 -21.8978 -15.4224 -16.6726 -15.535 -7.06589 6.0901 42.1582 0.394173 -0.138451 1.83309 1.53296 1.86771 -2.46769 7.0081 -0.0343422 2.36401 0.116045 1.62718 -5.97296 -0.197597 -1.57158 0.195939 -0.427823 -68.5121 1.57368 -24.0089 2.01242 -13.1254 57.7472 4.05388 18.0726 2.02799 10.7218 -133.796 0.618846 -44.497 1.49933 -26.5298 93.4492 -0.198951 31.4477 -0.112582 1.1354 -0.043322 10.6218 -193.261 -4.28846 -55.4028 -1.39346 4.17806 -1.35509 -12.5594 1920.48 -22.3244 663.377 -6.06985 -32.1683 -7.41172 236.714 1631.52 81.0545 522.083 24.8368 44.7946 27.8247 159.886 1107.64 2788.8 -0.00678428 -0.0187386 0.0262478 0.0628654 -0.359619 0.153587 -0.11924 0.0657769 -0.044628 0.128743 -0.022547 -0.812188 0.154735 -0.287254 0.545402 -0.143469 -1.00317 -0.815805 -0.332996 -0.941614 -0.301307 2.2454 2.23645 0.738578 1.46003 0.435863 26.3672 -0.242717 8.45713 -0.107396 4.77176 -1.5718 0.576791 -0.567345 0.182849 1.1294 0.196437 -0.216932 -26.402 3.35072 -9.16306 1.06187 11.8087 1.1535 -3.29299 28.7554 15.6487 9.57526 5.64541 18.039 5.36326 3.21466 60.1504 40.0435 19.8887 13.1423 26.1984 13.5762 6.5353 -18.4172 -118.725 -0.228192 -0.266076 -1.38101 1.4107 0.69841 0.262052 -3.91179 0.0931384 -1.22617 0.126826 -0.65696 -11.4506 -0.0238474 -3.32808 0.182792 -1.55684 56.0679 2.31632 17.4147 2.25378 9.64781 53.1757 -3.40227 17.6906 -1.45157 11.0171 -50.8508 0.758184 -18.0522 2.00271 -10.8321 -50.2934 0.773704 -16.1389 0.235166 1.04816 0.2779 -4.92197 -369.585 -0.588407 -112.765 -0.151417 3.83726 -0.0575427 -30.4517 -1707.23 -49.466 -545.067 -16.8266 -49.0621 -16.3765 -165.99 1503.33 -57.4744 501.01 -16.164 -21.8237 -17.2503 167.047 -574.77 -2652.43 0.1346 0.084911 1.18388 0.990883 -1.14579 -1.3233 2.33865 -0.221459 0.836103 0.121724 0.498394 3.5464 2.02001 1.08103 1.2679 0.721314 -50.4641 -2.91788 -17.0715 1.6606 -10.7604 38.9544 24.4059 11.7624 16.1049 6.57228 78.1252 6.48983 26.2277 7.15441 16.0065 30.4751 -1.88076 10.6778 -0.820771 1.11443 -0.691237 3.91645 111.089 42.2273 34.9508 14.2238 26.5168 14.2255 10.2295 1613.32 66.27 543.521 19.5971 -30.5344 21.2129 184.84 1148.56 491.963 361.932 179.574 325.747 168.459 104.363 352.999 1287.53 0.589434 -0.529493 1.89719 2.457 2.56716 -2.17438 10.4769 0.0517482 3.61995 0.372878 2.36425 -22.7488 0.0740399 -6.77363 -0.251588 -3.90636 -71.485 1.49863 -24.2406 2.7444 -13.4831 93.5561 8.68627 34.7861 6.46721 21.7152 -180.057 2.79716 -59.0527 -0.354549 -34.6721 139.667 0.518924 47.7701 0.155022 3.55155 0.10071 16.6188 -733.024 1.56598 -227.116 0.532946 -5.78805 0.472766 -64.4779 2020.14 -26.4406 683.225 -10.2651 -48.0626 -9.64611 233.115 2671.78 176.482 960.521 64.7464 132.189 62.6184 367.005 1655.01 3037.93 1.38887 -3.45701 -1.53898 7.35503 14.3109 -0.768692 24.5982 2.00391 9.14755 2.06103 6.46778 -144.921 1.70468 -47.1454 0.138653 -27.8017 63.3389 5.96354 21.3787 4.6482 11.2708 282.033 8.29683 98.1643 14.6602 64.6613 -948.472 -8.53622 -314.135 -6.79832 -190.032 326.745 18.2971 117.61 6.18491 19.0728 6.76147 44.9389 -4556.4 34.8456 -1495.85 11.1466 1.24098 11.316 -483.285 -1955.11 -126.82 -658.054 -45.3273 -100.26 -43.6153 -222.527 8111.05 248.583 2799.3 87.6418 350.203 95.2904 992.561 3857.99 -557.725 -0.341665 -0.280467 -2.44402 0.491321 3.00064 0.630979 -5.8816 0.0619335 -1.77291 0.143367 -1.00355 -11.6884 0.280947 -3.66997 0.0135629 -2.25581 106.976 0.77227 36.9449 -0.577934 21.9442 18.7994 4.95536 6.31588 2.64658 4.73035 -200.857 6.25756 -66.5136 2.0185 -39.3785 -75.9367 0.410816 -23.7841 0.21255 1.0776 0.187722 -6.81233 -365.337 5.74192 -117.125 1.77605 0.159427 1.9401 -35.9165 -3511.81 -25.8317 -1201.36 -11.4098 4.74074 -8.17354 -421.52 539.49 100.439 181.487 38.4982 54.4915 35.414 61.7523 -871.476 -3419.73 0.0197329 0.0334086 0.0361173 -0.351012 0.0548981 0.320352 0.326131 -0.000750427 0.105573 -0.0228579 0.0605701 1.43464 0.21193 0.462696 0.0819333 0.26612 -1.5985 1.09163 -0.526449 1.77503 -0.271071 -12.6726 1.53125 -4.23122 2.18151 -2.66422 -3.85813 3.34661 -0.953809 3.82448 -0.499457 4.04253 -0.00587295 1.32207 -0.00377808 -0.18535 -0.00608617 0.424077 46.2046 4.55235 15.0701 1.51429 1.7767 1.4933 4.80568 53.0607 -24.1127 17.5521 -8.07405 -39.215 -8.10669 5.74669 -343.14 26.0188 -114.604 8.58032 37.7557 8.43943 -38.3245 44.5413 248.316 0.160502 0.207609 0.878382 -1.43891 0.502926 -0.465057 2.89575 -0.0989752 0.915642 -0.0757049 0.524242 8.8061 -0.0438563 3.21477 0.0521502 1.99616 -33.3488 -1.02506 -11.971 -0.760822 -6.4084 -55.0218 4.37932 -17.3513 2.58563 -10.6827 -34.3694 -0.651677 -12.6901 0.333915 -7.90456 39.1835 -0.855408 12.6501 -0.318505 -0.622721 -0.257148 3.91991 280.145 -0.856204 99.3279 -0.260584 1.19402 -0.304038 37.0112 949.597 21.5872 334.182 8.21955 16.7119 7.83872 123.215 -1577.97 74.5763 -508.958 22.7894 42.7617 23.0519 -157.225 471.295 2019.11 0.00219812 0.0020209 0.0159915 -0.0344706 0.0101639 -0.00499414 0.0385739 0.149027 0.00395458 0.277624 -0.0113663 0.0849915 0.0433926 0.0586114 0.78949 0.0537796 -0.650888 -0.362413 -0.223021 -0.555015 -0.0903039 -1.41615 -3.15884 -0.259209 -1.69618 0.115824 -0.662849 1.50367 -0.923172 1.25941 -0.797013 0.507688 1.30852 0.0913447 0.422791 2.43731 0.449969 -0.0229387 2.68081 0.91247 1.53128 0.288001 16.6023 0.363248 0.915099 19.8694 7.42605 6.75214 2.53943 11.3471 2.84292 2.33894 -43.6347 -65.1281 -10.2451 -25.1964 -35.042 -23.927 -0.11216 5.93947 23.6 -0.185531 -0.266618 -0.94218 1.99182 0.793087 -0.567086 -3.13287 0.045515 -0.928573 0.0890975 -0.542857 -11.5196 0.0242375 -3.2679 0.155963 -1.81018 39.8616 1.37161 13.7215 1.15224 7.94343 68.2383 -1.7389 22.8747 -0.852041 14.4049 -57.2957 2.78148 -18.0033 3.49753 -9.36887 -39.6762 0.375704 -12.2615 0.115677 0.728376 0.121474 -3.4349 -373.289 0.489462 -112.143 0.170416 3.29174 0.163197 -29.0319 -1264.84 -30.3247 -431.035 -10.096 -26.6347 -10.3357 -150.009 1753.34 -24.089 588.091 -10.3333 -9.02767 -7.93221 198.944 -446.647 -2283.26 -33 0.00520235 0.0102968 0.00427467 -0.19326 0.705057 -0.312824 0.0922479 -0.0532611 0.0458047 -0.123126 0.0321867 0.44476 0.0466381 0.211496 -0.271667 0.182204 -0.160451 1.66273 -0.34493 2.51951 -0.181996 -7.44594 -2.4597 -2.4469 -1.20106 -1.55938 -50.8304 0.337533 -17.8886 0.211444 -11.4412 1.2268 -0.471039 0.542799 -0.148085 -1.09026 -0.157281 0.272023 14.4082 1.00948 6.17069 0.385041 -5.86325 0.371953 2.98512 4.51692 -31.1916 6.97773 -11.1679 -47.2701 -10.4184 6.03539 -215.159 -48.0137 -71.3311 -16.0267 -23.9542 -16.3232 -23.2833 14.5024 77.988 -1.11333 2.21149 0.416738 -1.29707 -2.84191 -3.26668 -19.8474 -0.584817 -7.21202 -1.17339 -4.80246 92.9364 -2.0188 30.4295 -0.915862 17.699 -16.7022 4.1292 -5.04514 2.65087 -2.87054 -49.3252 -8.12369 -19.9328 -7.30741 -14.0973 191.096 -5.74735 61.8592 -2.59113 36.5077 -265.366 -5.68366 -94.0225 -1.97955 -11.1334 -2.36246 -35.1884 2929.19 -41.4941 965.566 -13.3184 -18.1383 -13.5271 314.468 502.05 -81.0695 156.987 -26.1764 -51.6604 -26.3482 45.3973 -1406.81 -166.406 -537.25 -70.4584 -147.791 -68.9563 -227.532 -3153.79 -1378.99 0.0759445 0.0688043 0.571255 -1.11431 0.333762 -0.163403 1.37887 0.070643 0.451024 0.0409111 0.0931022 2.96914 0.163108 0.879243 0.0181313 0.130459 -20.2411 0.19639 -6.72935 0.0776276 -3.26422 -42.8252 1.11692 -14.4971 0.323508 -8.57136 -24.0865 2.54008 -9.04609 1.95394 -5.76919 18.7765 0.670091 6.18297 0.218931 0.39391 0.233373 2.0057 96.0963 3.52957 29.6547 1.1461 0.408616 1.17446 8.29135 537.897 -0.360859 179.128 -0.502712 0.566171 -0.318012 59.5901 -1234.4 17.1322 -416.173 6.10688 1.38842 5.12086 -141.892 227.275 886.636 -0.173294 -0.160257 -1.08188 0.664086 -0.731738 1.15156 -2.89398 0.0922005 -1.00492 0.123163 -0.64048 -6.88475 0.103656 -2.43984 0.452203 -1.72309 46.958 1.61468 15.4655 0.76656 9.06458 24.084 -2.02898 9.64555 -0.686321 5.74618 50.3076 0.951212 14.3254 -0.106879 8.08314 -36.2466 0.76328 -12.4242 0.242961 0.990695 0.238197 -4.3703 -221.83 2.21721 -77.0842 0.69918 9.62097 0.703449 -27.8182 -1528.62 -36.2264 -506.049 -12.6399 -18.2757 -11.9621 -166.467 655.079 -35.179 248.432 -12.5097 -10.918 -11.803 103.226 -403.54 -1815.31 -0.00244903 -0.0071627 0.0341988 0.0676594 -0.587094 0.275536 -0.0416666 0.0248666 -0.0155887 0.0844915 -0.00818798 -0.308968 0.042993 -0.103572 0.362638 -0.0527103 -1.42321 -0.65391 -0.369222 -1.16721 -0.169259 2.44263 1.91523 0.811698 0.950101 0.509546 41.5622 0.680608 14.0683 1.56242 8.89009 -0.531674 0.211459 -0.191781 0.0700504 0.718387 0.0715892 -0.0737971 -9.99563 0.926967 -3.34552 0.315656 7.81864 0.32512 -1.12796 44.421 13.6756 12.6476 5.03402 24.3691 4.59915 2.83353 66.1377 34.9036 22.0208 12.1294 17.3871 12.1059 7.31247 -6.03044 -41.7406 0.66947 -0.29025 3.34489 3.21832 0.27265 -3.23185 11.9027 0.317438 3.91338 0.129675 2.38597 -12.5217 -0.0512119 -4.20202 -0.270513 -2.79442 -125.016 5.74384 -42.5064 3.95461 -23.5529 121.235 2.99768 38.0929 1.23096 22.626 -19.5317 -0.725363 -7.61774 -2.62179 -6.01584 158.716 3.00252 52.5073 0.934457 1.32906 0.968385 17.141 -405.152 -1.15954 -135.719 -0.417164 -5.93671 -0.446072 -45.5576 3504.36 -94.4122 1186.13 -30.8256 -63.9774 -32.2193 407.239 3425.23 66.3268 1098.91 17.9156 37.0352 22.0709 337.994 1881.23 4548.69 -0.0502748 -0.0857436 -0.0917353 0.88637 -0.110663 -0.810059 -0.883622 0.105605 -0.28558 0.137045 -0.164884 -3.71638 0.251616 -1.13945 0.502468 -0.651632 3.50605 -1.63462 1.38206 -1.42373 0.615485 31.6591 -0.030058 10.7082 -0.0706647 6.46189 8.11379 -13.1873 2.92849 -8.4577 2.13371 -11.6478 0.918783 -3.80765 0.320825 1.18964 0.30016 -1.21684 -120.809 5.44095 -38.1364 1.88459 10.8391 1.74641 -11.2491 -100.499 31.0307 -37.6359 10.5653 27.0491 10.0626 -15.2124 848.091 0.916416 285.683 -0.302171 0.48563 0.105852 97.1755 -136.48 -702.003 0.263957 0.2974 1.72685 -1.42859 -2.26545 0.156841 4.52489 -0.0514104 1.68134 -0.152639 1.09793 12.7987 0.193433 4.8119 -0.0891724 3.03958 -70.1087 -1.17589 -22.9322 -1.53843 -13.2713 -53.8502 3.57398 -17.3807 2.10595 -11.189 164.946 2.28644 55.2685 -3.39072 33.1461 58.176 -0.412186 20.9225 -0.1132 -1.26331 -0.139639 7.97954 413.095 4.24635 149.538 1.58669 -1.81149 1.45206 57.6674 2134.77 26.9282 705.04 8.85706 35.37 7.42613 230.757 -1522.4 60.6264 -497.295 17.8818 34.0869 19.32 -158.901 664.855 3035.33 -0.00381798 -0.0033237 -0.0278207 0.0512651 -0.017332 0.0122525 -0.0663364 -0.166982 0.00839363 -0.240372 0.0284067 -0.138818 0.259761 -0.148421 0.126367 -0.102425 1.18589 0.663685 0.482818 1.60732 0.200089 2.01538 4.77097 -0.505661 2.74423 -0.663148 1.18177 0.0481892 0.325006 0.102135 0.122309 -0.864435 -1.45186 -0.0239264 -0.461736 -2.08982 -0.519073 0.167321 -4.3484 5.42288 -3.5839 1.61098 2.63738 1.63748 -2.56251 -37.9122 -14.2411 -14.5126 -4.7233 -34.371 -4.42384 -6.13201 59.4226 94.413 -3.17619 33.9028 54.4168 34.5533 -16.7521 -10.0129 -39.406 -0.607421 0.54533 -1.95754 -2.54073 -2.55808 2.19531 -10.7966 0.126346 -3.56785 -0.411238 -2.19571 23.4292 -0.0114805 8.00185 0.0590414 5.06014 73.7589 -0.118286 24.1528 -2.64592 13.3758 -96.7443 -9.18837 -34.9304 -6.74805 -21.7352 179.421 -2.88834 59.4014 0.0718638 35.7439 -143.929 1.06204 -47.783 0.465282 -3.89972 0.353649 -15.755 754.949 -0.221364 255.941 -0.0656952 1.6633 -0.225386 88.2448 -2084.4 0.378247 -688.778 2.37772 46.0916 0.861453 -225.393 -2762.83 -186.419 -973.433 -68.3747 -137.845 -66.8109 -360.454 -1705.51 -3131.72 -0.699054 2.97256 4.34382 -4.61646 -12.7361 -1.40312 -12.381 -1.12981 -4.80664 -1.69289 -3.59508 124.612 -0.400356 40.6892 0.186188 23.7749 -178.776 5.00919 -59.8704 2.49396 -34.849 -177.021 -3.85431 -65.9785 -3.3533 -45.7305 844.095 -10.1887 268.804 -10.7587 157.829 -164.459 -10.2826 -60.9889 -3.84838 -15.4048 -4.08269 -24.5191 3917.89 -7.6305 1289.38 -2.08477 5.33447 -2.08256 419.012 5518.36 -91.5063 1847.67 -26.2005 -38.3145 -28.1795 621.402 -5090.98 -130.079 -1840.69 -41.3507 -107.68 -51.8965 -717.613 -1941.83 4332.67 -0.195029 -0.179997 -1.20491 0.687283 -0.598116 1.14558 -3.35733 0.1762 -1.13809 0.12074 -0.726607 -7.50137 0.0417235 -2.91416 0.225223 -1.88417 52.7398 1.84738 18.2193 0.469207 10.8208 26.2975 -2.82707 8.40001 -0.544963 5.08217 40.0367 1.10545 11.207 -0.325181 6.3901 -43.3461 1.44681 -14.6616 0.531359 0.94997 0.48645 -4.95943 -234.464 0.797343 -86.8132 0.249194 4.61401 0.389094 -34.8674 -1731.34 -44.8332 -592.391 -15.4197 -14.1672 -14.3676 -207.723 754.665 -46.2023 245.551 -17.0545 -5.02852 -14.8545 77.0936 -497.454 -2013.49 -0.0101138 -0.0171681 -0.0186717 0.179434 -0.0232999 -0.164961 -0.167153 0.0329993 -0.0594659 0.154492 -0.0374778 -0.737233 0.00129249 -0.25251 0.715728 -0.161128 0.826385 -0.759645 0.306356 -1.47692 0.184444 6.47814 -2.20327 2.25816 -2.1548 1.40726 1.63747 5.85471 0.225862 0.139331 0.0680194 -2.07193 0.272526 -0.721869 0.0878138 1.27485 0.0949052 -0.260845 -23.7437 0.0267192 -8.06069 0.00585615 15.3584 0.0445325 -2.78247 -27.431 16.7875 -9.83072 5.74666 32.6494 5.48951 -3.74337 175.411 -38.943 60.3031 -12.1962 -38.0673 -12.3538 21.267 -22.8289 -127.402 0.242997 0.302135 1.54282 -1.76697 -2.64582 0.740788 4.38411 0.00442295 1.30595 -0.0745018 0.747535 12.8156 -0.0243494 3.97247 0.139688 2.53684 -58.5751 -0.900538 -21.1084 -0.850473 -12.1475 -67.5664 -1.49562 -22.3485 -0.433321 -13.6376 180.813 -1.72855 58.7575 -1.63214 34.709 59.3231 0.0965826 18.4275 0.00344696 -0.580922 0.0421731 5.22394 407.698 -0.408837 129.58 -0.150117 3.09061 -0.209151 38.9953 1667.91 20.8332 588.529 7.88483 20.1302 8.59292 219.048 -1937.73 -39.8354 -644.903 -16.4245 -16.4802 -15.1928 -213.822 713.533 3014.86 0.00201163 0.00148942 0.0179538 0.0128133 -0.0205396 -0.0181558 0.0353012 0.650307 0.00852179 -0.0158186 0.0353519 0.0626395 -0.0442709 0.238767 -0.690882 0.182568 -0.730758 5.69132 -0.0513354 0.258574 0.155424 0.526408 -18.6062 2.30725 -9.8679 1.15602 1.3395 -11.465 2.39861 -12.8613 1.20069 0.464614 5.70681 0.126613 1.84101 -0.137549 1.89105 0.0206989 1.97578 -0.930929 5.24103 -0.349883 -14.5273 -0.329382 4.89805 22.3076 -115.768 3.52976 -42.9213 -5.20388 -40.098 -1.48194 16.2198 -382.109 49.2233 -137.013 -202.627 -127.474 46.9378 5.43554 20.432 0.197096 0.27952 1.06739 -2.04277 -1.64749 0.886936 3.32816 -0.0333746 1.14613 -0.126472 0.724083 12.077 -0.00473505 4.24531 -0.24144 2.7124 -45.1589 -0.340048 -15.5183 -0.0686122 -8.99266 -69.9838 0.368943 -24.5459 -0.0248571 -15.7307 119.021 -3.49686 37.4602 -3.53433 20.9546 42.1494 -0.272668 14.3739 -0.0814912 -1.04244 -0.0797063 5.00262 391.353 -0.0664951 135.269 -0.0108267 -5.13455 -0.00771431 48.2527 1432.93 8.67723 487.751 4.14329 4.01223 3.0151 169.433 -1798.19 0.476538 -621.738 1.64792 -6.13567 0.540643 -221.963 474.49 2414.14 -34 -0.0213068 -0.0373369 -0.0564192 0.367193 0.182459 -0.369069 -0.377812 -0.100716 -0.134702 -0.0180462 -0.0675485 -1.61273 -0.124587 -0.467275 0.262319 -0.201217 2.11771 1.17603 0.735183 0.802206 0.403195 14.1473 1.60309 7.12803 -0.22681 4.7034 -13.1542 8.13178 -5.90378 4.73467 -3.90013 -5.02452 -0.897757 -1.75412 -0.311383 -0.165645 -0.306413 -0.63713 -52.2452 -2.69881 -15.9044 -0.856662 5.65102 -0.804083 -4.28813 -59.6166 -22.2551 -20.4524 -7.08342 -15.2553 -7.12125 -7.13278 408.802 32.0788 183.284 10.6321 -2.81711 11.6493 93.3123 -59.3965 -302.993 1.52727 -3.08761 -0.486449 2.02123 2.53213 4.99055 27.2266 1.81053 9.83486 1.95141 6.48958 -129.755 2.8918 -42.542 1.42598 -24.7585 19.4961 1.27858 5.96777 -0.666338 2.94398 76.8636 12.601 29.9539 9.94893 21.2527 -170.266 8.2809 -52.1349 5.03538 -30.4136 364.027 16.7841 128.458 6.25893 18.319 6.44632 47.6557 -4089.64 59.4712 -1349.3 18.8673 28.4188 19.2654 -440.355 -586.03 -27.5785 -184.825 -7.8564 11.6475 -9.50804 -54.8286 2192.24 258.206 816.139 111.264 202.956 104.145 332.284 4326.35 1711.75 0.129965 0.0903619 1.14328 0.835706 -1.27011 -1.16353 2.3597 0.449411 0.770572 0.333173 0.417643 3.89942 0.126684 1.30678 0.458177 0.742954 -40.5095 5.89275 -13.648 2.91033 -9.34308 32.118 -7.09937 11.5979 -0.503258 7.01857 91.66 23.3751 30.9542 14.4822 18.4438 32.1326 4.12908 10.5695 1.35669 3.06313 1.37979 3.42246 126.205 2.74687 42.2269 0.773487 9.9088 0.852112 14.1566 1076.52 -98.1568 361.691 -34.4009 -47.6748 -33.2844 122.212 925.773 -133.174 326.06 -49.2705 -6.04965 -46.7753 120.258 388.94 1419.93 0.305919 0.288196 1.94547 -0.859422 -1.36983 -0.522596 5.10878 -0.0782671 1.80653 0.0510584 1.09174 12.3811 0.00619934 4.64189 0.41024 2.84439 -84.441 -2.77159 -27.1314 -1.52786 -15.7178 -31.1681 1.14973 -9.35364 1.67108 -6.14534 94.1769 0.00138143 33.9077 0.679079 21.3168 63.9867 -0.641899 22.2041 -0.221493 0.492884 -0.21314 7.99143 398.927 0.150016 144.084 0.0496882 8.97847 0.174147 55.5734 2748.81 62.2792 895.251 21.6311 36.1063 20.3594 284.781 -847.766 18.7611 -264.766 5.70463 28.3257 5.6526 -76.4303 712.376 3220.45 0.00583251 0.0182455 -0.0937281 -0.172671 1.58258 -0.759684 0.0992318 0.00829575 0.0380875 -0.0178473 0.0223274 0.787029 -0.0240834 0.322316 -0.202436 0.211638 3.90057 -0.64152 1.54942 -0.34759 1.0541 -6.23375 1.18406 -2.14655 1.94822 -1.35284 -112.036 -3.27638 -37.6261 -2.74373 -23.3011 1.26622 0.0707519 0.464921 0.0236191 -0.150957 0.0232561 0.182902 25.4617 -0.518665 9.78345 -0.174714 -4.35933 -0.199831 4.11438 -121.744 13.1593 -45.8473 3.68606 7.00802 4.28126 -18.6498 -168.787 20.5263 -57.5529 7.77054 34.5627 7.4663 -20.0283 14.3619 103.113 0.53011 -0.182826 2.48732 2.16926 1.46123 -2.75686 9.42496 0.408154 3.08785 0.275359 1.85955 -7.88734 0.229549 -2.98885 0.198214 -1.95441 -92.9637 5.60953 -30.8697 4.43093 -16.8146 81.7169 3.967 24.9352 3.0674 14.9428 -104.677 0.789675 -35.432 0.707066 -22.5067 125.677 3.77135 41.4802 1.3137 2.58744 1.2699 13.4835 -255.202 4.91695 -92.8661 1.70152 4.21161 1.649 -36.2214 2605.89 -95.2163 868.219 -28.4504 -75.4232 -31.5114 289.419 2308.73 81.3684 726.754 25.6508 67.1103 27.0203 213.751 1489.62 3762.06 0.0149286 0.02584 0.0295761 -0.25911 -0.0190556 0.248706 0.262384 -0.0648263 0.0899886 0.0293486 0.0470118 1.11998 -0.148932 0.385328 0.324246 0.211024 -1.13037 0.774141 -0.274518 0.00463073 -0.0279223 -9.25482 0.0728379 -3.24329 -1.17572 -2.01332 1.39715 13.8697 0.327633 7.12643 0.250542 3.45871 -0.566937 1.17624 -0.192538 0.262277 -0.19382 0.406729 36.4075 -3.22397 12.4018 -1.04768 7.04197 -1.05463 4.31346 32.4015 -14.727 8.86504 -4.43535 -0.0375952 -4.76954 1.74342 -247.92 0.875984 -85.5307 1.04474 -21.5078 0.186783 -30.4683 40.5265 209.723 0.223347 0.260613 1.34614 -1.39487 -0.557523 -0.318901 3.82874 -0.0103161 1.4095 -0.0594039 0.866894 11.2155 0.241648 3.9952 0.0635926 2.46574 -54.6522 -1.62241 -17.4366 -1.82183 -9.43981 -52.579 5.597 -17.313 3.58828 -10.4307 40.5929 -0.631308 16.1583 -1.80491 10.6305 49.2256 -0.0643355 17.5907 -0.00233216 -0.471086 -0.0339799 6.70029 361.998 5.27342 126.275 1.91309 1.46238 1.82627 46.0649 1664.13 35.3183 540.676 11.657 40.2101 11.1349 170 -1486.46 98.914 -492.012 31.0071 62.1571 33.1884 -161.656 562.567 2596.7 -0.0426161 -0.0372343 -0.314449 0.578908 -0.188596 0.127543 -0.740445 -0.17873 -0.203292 -0.133791 -0.0143987 -1.55513 0.0528121 -0.56324 0.499686 -0.0859944 13.4037 0.511621 4.39797 0.375694 2.50044 22.7585 2.49848 6.96315 2.70667 3.82394 12.8593 2.68714 4.42429 1.54281 3.43256 -9.64879 -1.56636 -2.84706 -0.566401 -1.18033 -0.541928 -0.678007 -48.7136 1.08378 -17.189 0.132993 10.4177 0.145616 -6.36299 -428.511 -11.9882 -141.457 -3.39088 -9.29754 -3.95558 -46.2159 671.026 56.2568 213.245 26.4429 58.5687 22.3675 62.612 -111.764 -440.275 -0.87987 0.860763 -3.02677 -4.19802 -1.63717 2.61219 -15.6393 -0.193904 -4.94196 -0.559049 -3.14914 36.9813 -0.179676 12.4602 0.535568 7.68812 114.047 -3.22908 39.7784 -5.10574 22.3887 -159.85 -11.7794 -57.535 -8.58278 -35.4943 114.829 1.03857 36.5052 0.800018 22.9188 -208.485 -1.81139 -67.2051 -0.515589 -5.32322 -0.501481 -20.872 1191.63 -3.81989 400.329 -1.25405 12.1284 -1.34385 135.239 -3222.92 57.9742 -1110.83 22.7387 90.3818 20.7157 -394.127 -4565 -243.24 -1604.96 -90.695 -178.888 -87.8196 -591.238 -2470.49 -4296.03 1.04187 -2.65784 -1.57078 4.68499 3.32854 1.9372 18.4525 2.54775 6.56773 2.00239 4.66764 -111.419 1.31272 -34.6653 0.416872 -20.4171 64.648 2.25294 21.0246 -0.172199 10.357 179.649 -9.49975 66.4744 -1.19148 41.0596 -220.602 2.18941 -57.504 4.15454 -32.1566 245.109 22.9753 85.619 8.92565 18.3484 8.58821 31.1849 -3503.08 26.8345 -1116.9 8.22985 7.45751 8.25271 -338.209 -1995.52 -50.5468 -655.275 -19.5164 -1.15993 -21.353 -210.996 5166.56 -125.121 1858.74 -9.66514 21.1876 -9.91417 720.205 2894.09 -630.571 -0.291775 -0.274025 -1.82007 0.832284 0.872366 0.674742 -5.02277 0.108468 -1.55463 -0.0834927 -0.932507 -11.42 0.0152875 -4.31706 -0.290398 -2.59703 79.6654 2.89642 26.9751 1.19231 15.8534 31.8456 -1.84788 10.328 -1.08503 7.37151 -58.3945 1.16096 -20.9987 -0.762177 -13.1257 -64.8485 0.829202 -20.6606 0.324426 -0.8522 0.323853 -6.23302 -356.946 0.208835 -129.675 0.240591 -6.17152 0.113527 -50.3938 -2615.25 -70.0394 -882.883 -23.102 -31.9827 -22.041 -302.067 913.881 -25.8058 300.336 -15.1014 -14.222 -10.4493 97.2615 -744.224 -3026.94 0.00955669 0.0267085 -0.0429679 -0.0268965 0.273783 -0.110126 0.157946 0.0234417 0.0481919 -0.0143452 0.0240529 1.14692 0.046415 0.363707 -0.162261 0.193387 1.9017 -0.831069 0.695817 -0.305564 0.438592 -0.971049 1.3748 -0.357042 2.08859 -0.259102 -19.2409 0.144115 -6.42547 0.027341 -3.92681 1.95781 0.193873 0.616011 0.0671773 -0.11683 0.0667711 0.180665 36.9383 0.998183 11.9147 0.331046 -3.4699 0.344345 3.70444 -63.125 18.3381 -22.4196 5.84568 6.68427 6.11874 -8.379 -26.2934 24.6929 -9.37411 8.70039 37.5778 8.37163 -3.52902 21.5715 151.134 -0.22911 -0.295629 -1.32904 1.81198 1.47977 -0.514077 -4.13357 -0.0161782 -1.18955 0.0896704 -0.664033 -12.5397 0.0121835 -4.07423 0.345534 -2.29156 50.4586 0.815911 18.2304 1.12198 10.5537 69.2874 -2.43234 21.9362 -1.97521 13.6693 -101.126 0.114694 -33.429 2.11373 -19.6685 -55.9329 -0.199387 -16.9976 -0.0339668 0.722966 -0.0591047 -4.5765 -398.919 0.153133 -130.762 0.135267 7.20293 0.0715106 -42.148 -1436.79 -18.7087 -507.868 -6.73491 -24.732 -7.06036 -188.602 1987.09 -34.9781 642.564 -14.558 -29.3604 -12.2687 200.135 -672.755 -2879.7 -0.0662564 -0.0626065 -0.495691 1.06694 -0.271482 0.0959222 -1.16271 -0.154084 -0.317967 -0.063096 -0.0783701 -2.63299 -0.019588 -0.713497 0.253452 -0.182069 20.1757 0.696885 6.76428 0.506737 3.87017 43.8332 2.77403 14.3254 2.10789 7.48812 17.7049 1.35342 6.68644 0.840155 4.4617 -15.3029 -1.37936 -4.49737 -0.51228 -0.594725 -0.438536 -1.07354 -83.0502 -0.41205 -24.26 -0.143435 5.30343 -0.102772 -5.72559 -615.895 -15.7498 -206.27 -5.39197 -11.9242 -5.78886 -69.4504 1350.59 64.4409 446.567 26.6262 49.4894 24.4618 146.978 -179.029 -716.835 -0.174125 -0.251308 -0.856982 1.91248 0.257986 -0.297606 -2.94026 0.0200741 -0.940796 0.053802 -0.520241 -10.8581 -0.0433877 -3.59216 0.157424 -1.99288 36.2571 1.16949 11.9335 1.5613 6.3666 65.5202 -4.57585 23.0191 -2.49861 14.7969 -18.6379 2.72921 -3.76632 3.70586 -0.933406 -37.2369 0.161434 -12.0928 0.0445003 0.431845 0.0520754 -3.83473 -351.854 -0.969495 -116.763 -0.296552 3.32775 -0.317331 -38.6925 -1150.47 -25.9307 -380.482 -8.68597 -35.0837 -8.76975 -124.91 1683.5 -72.9119 582.748 -25.5858 -37.4545 -25.1299 208.357 -419.188 -2146.22 -35 -0.622134 0.295606 -2.91901 -2.82962 -1.0927 3.03971 -11.0317 -0.176626 -3.62951 -0.290432 -2.21648 12.7684 -0.195567 4.89611 -0.59652 3.24282 109.566 -5.63442 35.1589 -5.62577 19.6142 -109.02 -6.64628 -32.6212 -4.50188 -18.9366 78.7773 2.48978 29.2034 1.23854 18.4928 -146.71 -1.70635 -48.5261 -0.417378 -2.73988 -0.564256 -15.9002 413.638 -4.15942 151.761 -1.3023 -12.77 -1.43609 59.9943 -3084.44 96.2374 -1004.15 35.129 95.2432 30.5577 -318.681 -3150.26 -137.257 -982.654 -44.1329 -98.6857 -42.9866 -280.803 -1734.31 -4141.84 -0.00245939 -0.00404265 -0.00529932 0.0468841 -0.00977915 -0.0407779 -0.0438436 0.10687 -0.0151043 0.153246 -0.00867711 -0.16989 -0.233259 -0.0682555 -0.253106 -0.0382701 0.212389 -1.13417 0.0764829 -2.08721 0.0384637 1.78292 -2.99027 0.525918 -1.02651 0.303767 0.657571 13.3781 0.282058 5.5302 0.155575 -0.586201 0.951548 -0.200325 0.325527 1.36447 0.349629 -0.0694357 -5.35462 -4.90296 -2.03045 -1.47076 -5.32033 -1.50947 -0.837592 -6.38415 22.7065 -2.24332 7.15484 41.8075 7.27978 -0.826295 50.851 -56.4257 15.7198 -18.9488 -19.1983 -18.2085 4.39047 -6.96682 -32.8553 0.228256 0.295463 1.41354 -1.86473 -2.5671 0.841545 4.1443 -0.355644 1.38008 -0.290236 0.868396 12.7502 -0.381902 4.13632 -0.374148 2.3968 -50.0854 -3.91379 -17.0142 -2.31708 -9.72019 -71.6658 2.50465 -25.4874 2.80511 -16.0244 185.259 -5.90576 59.3419 -3.09813 33.7539 56.434 -3.14209 18.8057 -0.982889 -2.56715 -1.01991 6.26388 412.662 -8.19622 135.126 -2.65519 -7.99814 -2.73027 43.4437 1330.99 77.0544 449.669 30.75 45.8542 28.063 153.981 -2065.7 40.8824 -720.025 15.3999 45.8237 14.8627 -261.309 683.091 2980.18 0.00780579 0.00614178 0.057258 -0.0890461 0.0387767 -0.0334353 0.130355 -0.0607621 0.0379114 -0.297662 0.0460102 0.263855 0.0670695 0.0533914 -0.970668 0.0948572 -2.48523 0.331839 -0.812552 1.11733 -0.388115 -3.22938 3.46206 -1.01237 1.42588 -0.663915 -2.66593 -0.132142 -0.376905 -1.34406 0.113815 1.63267 -0.50706 0.498224 -0.173462 -2.48375 -0.16468 0.132708 8.50157 1.44104 2.09254 0.519319 -20.8468 0.545303 0.182916 80.9015 -7.13888 26.6531 -2.55226 -24.1616 -2.11606 8.63211 -87.8384 62.5619 -28.2166 21.83 25.6509 20.8533 -8.5045 18.1769 78.5428 -0.192221 -0.185406 -1.20297 0.798156 -0.543926 1.10628 -3.27036 0.0765245 -1.00681 -0.00724097 -0.536517 -7.99761 -0.0550848 -2.26243 -0.279277 -1.10447 50.0626 0.868791 17.6718 -0.197467 10.435 28.8149 -4.2539 10.177 -2.83924 6.17535 38.5062 -0.686295 12.6476 -0.22922 8.09421 -41.7304 0.644986 -13.2089 0.211638 -0.0901322 0.213001 -3.9326 -258.737 -1.19579 -77.572 -0.396195 -6.09216 -0.384431 -20.0413 -1562.55 -20.5077 -542.355 -6.39227 1.22639 -6.51779 -194.663 780.205 -72.8717 270.633 -22.1815 -48.457 -22.4543 97.2632 -473.322 -2100.03 0.000131263 0.000393682 -0.00192774 -0.00370046 0.0327867 -0.0154909 0.00233376 0.0768853 0.00340563 0.0892257 0.000807777 0.016984 0.133832 0.0151723 0.162346 -0.0114908 0.0720495 -2.2775 -0.0485579 -2.01641 -0.109503 -0.139398 2.22521 -0.0436125 2.96056 0.0427126 -2.34873 -0.951605 -1.75101 -1.04817 -1.46345 0.0311194 0.683517 0.0337489 0.219207 0.793218 0.235931 0.0259791 0.549532 2.88692 0.38842 0.931168 3.50204 0.977656 0.262289 -2.01964 42.5534 0.681632 13.6935 37.6761 14.206 1.13462 -3.93837 41.9009 -1.26002 13.6801 55.7467 14.0595 -0.384477 0.368854 2.42805 0.223466 0.291541 1.33504 -1.85608 -1.98173 0.650624 3.9276 -0.133533 1.30442 -0.219625 0.778505 12.6363 -0.194357 4.43079 -0.761542 2.66128 -51.0241 -1.48163 -18.0473 -1.01058 -10.3305 -66.2948 0.863812 -21.3314 -0.599065 -12.9807 145.3 0.567692 47.2836 -1.86561 27.5943 51.7731 -1.13229 17.2326 -0.377845 -1.86471 -0.366408 5.73698 410.77 -4.17136 141.729 -1.40527 -16.3335 -1.37047 50.5033 1462.58 31.3157 508.24 11.1328 21.6093 11.0451 183.59 -1775.92 12.3836 -578.727 2.78955 -14.3582 4.34545 -184.043 606.638 2820.48 0.012807 0.0325089 -0.0484875 -0.299022 1.72001 -0.82008 0.219545 0.0414809 0.0378078 -0.00705093 -0.0105476 1.39903 0.291649 0.294941 0.055156 -0.0151992 1.96855 -0.649283 0.919164 0.295117 0.580717 -11.2715 -1.77015 -4.1351 0.109802 -2.53557 -125.233 -0.106491 -41.9907 -0.264431 -25.6642 2.82266 0.356924 0.639983 0.124035 -0.0582517 0.111893 0.00325079 45.1557 6.28478 11.3744 2.19165 1.19855 2.08445 1.28537 -59.9411 13.0943 -25.3842 4.78171 -6.107 5.401 -11.7424 -318.657 -34.772 -113.459 -12.481 0.89636 -11.7928 -42.7799 32.2583 204.433 -1.26707 2.59399 0.708733 -1.18364 -2.70397 -4.25886 -22.0151 -1.59411 -8.08301 -1.84883 -5.35667 108.341 -2.84362 34.8279 -2.40706 21.1211 -30.2105 2.08357 -9.56057 1.71188 -5.04425 -46.5324 -9.35623 -20.9362 -7.07906 -15.2599 184.368 0.761874 57.4224 0.190741 33.8923 -286.88 -14.2547 -102.36 -5.45401 -16.5977 -5.5907 -38.8236 3393.72 -58.0532 1105.38 -17.9607 -49.0661 -18.1139 351.427 965.817 -41.964 311.328 -12.1061 -33.577 -11.6831 96.5449 -1371.99 -198.52 -567.686 -84.8449 -150.119 -81.1217 -268.166 -3322.98 -1424.25 -0.0930982 -0.0602983 -0.827649 -0.690679 0.801773 0.930308 -1.65478 0.0472721 -0.528849 -0.306735 -0.314077 -2.59062 -0.0404233 -0.898892 -0.918824 -0.583303 31.1853 0.818649 10.3559 -1.89891 6.93415 -26.2993 -13.4001 -9.10228 -9.44239 -5.21523 -56.2354 -9.90468 -18.8108 -12.408 -11.3174 -22.0597 0.410797 -7.16375 0.0226788 -2.76358 0.124283 -2.26647 -83.4763 -0.871153 -28.6031 -0.290699 -19.7816 -0.0968446 -10.0413 -881.285 -16.2054 -293.929 -8.6018 34.1865 -6.8993 -98.3703 -751.056 -258.243 -257.133 -86.5264 -182.318 -83.4244 -90.3882 -261.4 -968.235 0.341665 0.280467 2.44402 -0.491321 -3.00064 -0.630979 6.05124 -0.452514 2.16382 -0.343773 1.27267 11.7574 -0.122647 4.41411 -0.622046 2.71423 -100.587 -4.22137 -32.4415 -2.21296 -18.6342 -18.84 -2.40095 -6.21091 -1.76223 -4.56963 198.87 -7.79686 68.3745 -4.56163 42.851 80.3802 -3.87158 28.1664 -1.32448 -2.84222 -1.34483 10.3556 369.66 -2.49892 133.708 -0.90153 -12.9032 -0.933868 51.6852 3104.87 93.3804 1013.98 30.8715 52.8572 30.4057 323.634 -541.823 -52.0123 -180.351 -12.9025 -38.4045 -16.2575 -59.2223 949.076 3580.56 -1.3492 3.62141 1.13646 -9.9238 -11.8288 2.40348 -23.2258 -2.70931 -8.39704 -2.34225 -5.67919 150.922 -2.02255 49.6256 -1.46124 29.6283 -49.7433 -10.7621 -16.5317 -4.19408 -9.67352 -379.714 -5.51903 -128.647 -6.74469 -84.6253 791.795 -4.2462 257.469 -2.30389 155.053 -299.866 -23.8025 -105.937 -9.04774 -20.7779 -8.88366 -39.395 4717.26 -40.6949 1558.97 -12.5073 -28.8579 -12.9209 510.88 1632.97 239.685 544.454 89.7874 95.4657 83.0932 183.482 -10896.7 -219.42 -3686.33 -83.1383 -206.971 -83.3736 -1264.77 -3441.36 1096.42 -0.198524 -0.188221 -1.24127 0.768586 -0.513458 1.12453 -3.28106 0.0636076 -1.09063 -0.0488916 -0.604852 -8.08259 -0.0640308 -2.66713 -0.355236 -1.39249 54.937 1.17267 18.4562 -0.0425021 10.8677 27.7483 -4.02467 9.55657 -3.26897 5.7551 36.0848 -0.858522 11.7319 -1.01511 7.21583 -40.6701 0.522327 -13.5363 0.170135 -0.439626 0.186002 -4.50597 -260.312 -1.38612 -86.1989 -0.432545 -7.72594 -0.394872 -28.3889 -1823.58 -27.4774 -611.268 -8.94985 -1.30305 -8.73113 -206.008 751.351 -69.0983 256.208 -20.4696 -55.4541 -22.067 88.9872 -448.111 -2064.52 -0.0408248 -0.0720521 -0.0572685 0.663269 -0.0648718 -0.645924 -0.736555 0.14615 -0.240014 0.114025 -0.138499 -3.05622 -0.0001577 -1.08926 -0.00459761 -0.679634 2.17427 -1.45579 0.538872 -1.62948 0.0711865 25.3625 -1.63815 8.21192 -0.517276 5.18131 4.43327 2.43924 1.07346 -3.49546 0.380843 -9.96661 1.30888 -3.28183 0.434972 1.01329 0.464382 -1.06726 -97.2264 -0.0289988 -33.9117 0.0127787 -0.128047 -0.0048639 -12.2975 -61.9115 27.4966 -17.2014 8.57792 30.7847 8.46798 -3.42238 727.37 -27.101 238.693 -9.55432 -6.81365 -8.95018 77.0053 -119.877 -580.006 0.203019 0.288992 1.11307 -2.13415 -2.14845 1.2578 3.5627 -0.181605 1.20427 -0.213719 0.736182 12.1539 -0.0168886 4.44491 -0.513941 2.78504 -45.3043 -1.29037 -14.7611 -1.09253 -8.67403 -87.677 4.50042 -28.5773 1.83349 -18.3891 140.113 5.06303 47.6055 -1.97048 29.2511 46.8902 -1.50954 15.7985 -0.476527 -1.74929 -0.541385 5.3569 383.36 -0.354436 136.196 -0.097892 -10.6863 -0.166257 51.0429 1382.99 29.7802 454.466 10.302 25.853 9.95465 146.933 -2701.52 77.5268 -891.662 28.6995 25.2803 27.6514 -289.572 548.571 2511.06 0.0499851 0.04633 0.368687 -0.758699 0.204489 -0.101769 0.844048 0.0513499 0.214129 -0.076028 0.0644081 2.00175 0.199744 0.373266 -0.465555 -0.0132018 -15.5984 -0.181543 -5.34251 0.148928 -3.14624 -25.9924 1.16564 -8.81681 -0.378757 -5.04827 -14.7731 2.60903 -5.61359 0.681038 -3.68762 10.6894 0.435858 2.99913 0.159684 -0.635472 0.152392 0.623 64.8663 4.32104 15.2832 1.5082 -10.044 1.43615 0.82552 494.949 4.3529 168.1 1.3638 -2.26588 1.08969 58.1232 -667.861 17.7968 -225.784 6.01981 -8.60864 6.57725 -77.3467 120.334 536.608 -36 0.50972 -0.22857 2.33088 2.15759 1.76005 -2.79599 9.03834 -0.120004 3.20318 -0.0210048 2.15778 -9.87285 0.00858537 -2.98305 -0.148534 -1.48033 -87.4904 1.10491 -28.3383 2.64466 -15.6212 83.1279 8.11533 26.3205 4.39275 15.4171 -126.889 -1.65979 -42.1383 -1.69474 -25.3417 120.201 -0.948932 41.7925 -0.422149 -0.0511146 -0.322513 15.1029 -319.836 0.135742 -100.009 0.108376 -3.29534 0.0447031 -28.8508 2462.98 -13.1448 806.776 -6.69988 -41.3779 -3.78629 259.426 2402.08 163.366 777.147 53.6227 93.7428 52.2043 242.743 1420.93 3439.7 0.00124019 0.00342742 -0.00563069 -0.00114409 0.0246019 -0.00925568 0.0221089 0.158028 0.00713386 0.17389 0.00449602 0.144035 0.0608396 0.0437935 0.145222 0.0313945 0.225669 -2.75084 0.071995 -2.3681 0.0547454 -0.0435078 3.15024 -0.0166757 3.22384 -0.0343221 -1.65428 0.141644 -0.546327 0.125055 -0.327817 0.295601 1.40911 0.0967142 0.492056 1.55072 0.491711 0.0317135 4.53974 1.27981 1.42571 0.528501 3.05314 0.495438 0.415822 -6.78336 55.1021 -2.19783 18.6906 47.4351 18.0781 -0.6921 -1.24089 59.8886 -0.456654 22.495 61.2906 21.6871 -0.180766 3.51313 21.205 0.183931 0.248678 0.977943 -1.72487 -0.128458 0.00247163 3.33951 -0.254592 1.04663 -0.113117 0.568661 10.7313 -0.208529 3.22592 -0.00641311 1.73507 -34.6511 -4.21638 -11.9554 -2.7482 -6.27185 -66.2906 5.8417 -23.0279 4.31188 -14.034 9.27041 -1.86243 0.219829 -1.18858 -1.59477 45.475 -2.24152 14.5597 -0.642991 -0.972371 -0.715737 4.45197 347.319 -4.46236 108.218 -1.39561 -0.0754769 -1.47332 31.0622 920.835 80.0372 314.364 28.5823 52.0116 27.9314 109.746 -1910.77 105.551 -655.493 35.2803 75.3838 35.3524 -231.143 550.44 2439.12 0.0189321 0.0149034 0.139096 -0.216298 0.0937476 -0.0805623 0.316162 0.0488964 0.0870662 0.177025 0.0448682 0.640261 0.112486 0.167699 0.581783 0.121573 -6.03734 -0.0638883 -2.15313 -0.687651 -1.34421 -7.84434 -1.57145 -2.77783 -1.02117 -1.52982 -6.44523 3.02938 -2.4304 1.56695 -1.62395 3.95987 0.408999 1.16761 0.126461 1.48225 0.136781 0.289097 20.6296 2.41711 5.89699 0.789786 12.5055 0.820935 1.32072 196.533 1.53881 68.6374 0.533043 15.1342 0.554629 24.8574 -213.364 -29.0207 -74.3192 -12.0167 -19.0144 -9.55802 -26.9253 44.086 190.518 -0.313807 -0.291285 -2.13125 0.852449 2.31051 0.405672 -5.33897 0.0609155 -1.67061 0.0883036 -0.989012 -12.5648 0.10174 -3.92508 0.320944 -2.34338 88.6935 0.457616 31.0584 -0.56024 18.6701 30.775 1.61691 9.81373 1.27516 5.96252 -163.568 5.08212 -53.9889 2.81057 -31.7348 -68.1262 0.508414 -21.7934 0.166629 0.704595 0.169141 -6.66816 -406.492 2.18215 -129.865 0.753134 6.814 0.709693 -39.6595 -2768.29 -13.8272 -955.667 -2.02004 6.55065 -4.07337 -339.725 833.277 33.3683 269.988 9.79136 26.0018 10.4774 84.8775 -772.712 -3392.78 0.00466817 0.0147563 -0.0763539 -0.138861 1.28266 -0.616297 0.0829967 0.0335247 0.0241916 -0.0287732 0.00674361 0.636604 0.111309 0.200277 -0.231139 0.094883 2.85373 -0.470746 1.00399 0.41998 0.710737 -5.23094 -0.743856 -1.72181 1.99422 -1.13216 -91.8856 -0.0219077 -30.6164 -1.51705 -18.6536 1.10671 0.299282 0.338607 0.114964 -0.254554 0.11171 0.0928461 20.5979 2.4038 6.6119 0.829462 -4.98066 0.828185 2.04852 -79.9939 8.50202 -27.7055 1.60442 -8.07493 2.03481 -9.87835 -147.788 -14.4363 -48.888 -5.02878 36.9639 -5.13869 -16.0632 13.1177 88.9257 -0.206026 -0.273995 -1.1521 1.8124 0.929236 -0.307393 -3.62108 0.0946076 -1.0424 0.0531487 -0.553507 -11.8758 0.126529 -3.3385 -0.00572493 -1.64915 44.0325 0.978965 15.79 0.69454 8.92051 64.7347 -3.06456 20.5848 -1.03174 12.5702 -68.1312 -5.55136 -22.1246 -2.12833 -12.1815 -47.7327 0.793434 -14.4797 0.269611 0.406833 0.256313 -3.8884 -386.048 2.70387 -115.307 0.936483 -0.284082 0.896463 -29.418 -1262.17 -21.2986 -442.718 -8.65966 -15.255 -7.68012 -162.127 1734.13 -51.7581 560.74 -15.8623 -14.8522 -17.2884 175.294 -559.295 -2617.79 0.0165547 0.0310386 0.0144997 -0.244455 0.0234165 0.258379 0.283789 -0.0460236 0.0781909 -0.111487 0.0403063 1.33575 0.0849412 0.40797 -0.330483 0.262103 -0.588675 1.55368 0.0255001 2.02723 0.357098 -9.21463 1.51256 -2.96458 1.67995 -1.95881 -1.70494 5.12529 0.81318 2.89562 1.44118 3.64864 -0.392694 1.07856 -0.110055 -0.952761 -0.13828 0.26451 43.1134 1.83651 13.5791 0.674206 -7.10001 0.571791 3.98258 17.9248 -31.5133 1.49357 -11.3622 -41.1172 -10.5193 -2.38526 -260.507 27.3555 -84.9154 9.11879 30.7036 9.05067 -26.9583 41.6979 229.53 1.14807 -2.34172 -0.661755 1.04469 2.69572 3.74968 19.9475 1.09385 7.73417 1.20556 5.42285 -97.8043 2.49991 -30.804 1.77211 -18.2524 28.208 -4.37199 8.99648 -2.86182 4.42096 41.0699 8.13489 18.8591 7.22169 13.4475 -183.805 -0.72424 -58.4763 -0.563317 -34.0219 259.937 9.87059 96.3112 3.88457 10.959 3.98945 38.6871 -3063.67 51.0048 -984.584 15.884 35.9233 15.9533 -304.228 -901.797 90.8991 -292.176 27.5506 58.2784 27.9654 -91.6214 1210.93 172.798 508.527 78.5709 151.635 74.7974 242.936 3010.9 1317.76 -0.0151598 -0.0137846 -0.109356 0.211588 -0.0620275 0.0405099 -0.269459 0.126681 -0.0492903 0.255323 -0.00278316 -0.592235 0.0670497 -0.0696521 0.626005 0.0118553 4.12048 -0.40462 1.59357 -1.38765 0.936718 8.05674 -3.86495 2.70429 -2.02785 1.54215 4.35054 3.69049 1.93744 2.26196 1.17908 -3.59212 1.12433 -0.839242 0.39015 2.26301 0.342627 -0.0467369 -19.0833 1.4397 -3.62078 0.5132 13.4377 0.373024 0.601301 -116.443 7.51956 -43.0804 2.52896 25.933 2.57826 -17.2757 230.085 -72.6271 77.1696 -23.9143 -37.8272 -24.4407 26.0671 -42.5655 -171.122 0.195029 0.179997 1.20491 -0.687283 0.598116 -1.14558 3.45416 -0.314222 1.2674 -0.168886 0.748499 7.54563 0.277334 2.37463 0.274409 1.63511 -49.59 -3.17474 -16.0243 -1.48732 -9.036 -26.3543 6.09306 -10.9178 3.4988 -6.65909 -39.6407 2.03722 -10.9927 1.2201 -5.62588 45.8825 -2.70516 16.3635 -0.851383 -1.38022 -0.935917 6.20654 237.239 5.85912 76.2057 1.74113 5.83844 1.82896 23.5618 1530.72 68.5411 500.523 22.3742 34.2144 22.6609 160.268 -757.929 108.457 -295.033 32.684 60.6224 35.018 -127.992 541.75 2109.27 1.06287 -3.21058 -2.32976 6.41603 13.4404 -1.81102 18.2968 2.16224 6.82087 1.99647 4.77925 -133.801 2.10986 -43.4936 1.33294 -25.6191 101.975 4.74701 31.5196 0.604526 18.9377 245.496 6.20209 85.9605 5.93676 57.493 -899.671 0.283197 -295.16 -2.64982 -178.361 236.228 18.9913 85.2265 7.19738 17.6706 7.16409 32.7887 -4182.11 42.6786 -1371.65 13.2971 26.365 13.7313 -442.305 -3347.63 -112.402 -1064.26 -33.8697 -20.7681 -39.0045 -321.297 7045.06 192.251 2436.62 85.3413 163.966 79.8048 871.823 2711.04 -1968.14 -0.322581 -0.288333 -2.22727 0.744218 2.51696 0.479352 -5.33138 0.0948854 -1.80922 0.110448 -1.11282 -12.3816 0.152306 -4.31521 0.407511 -2.69261 98.5759 1.01663 33.3223 -0.386636 19.9312 26.8686 1.38205 9.23835 1.08623 6.39698 -176.887 4.24963 -58.1135 3.04641 -34.5932 -66.0848 0.778731 -22.3015 0.255629 0.854846 0.265856 -7.61555 -398.768 3.25283 -136.974 1.06661 8.59855 1.10409 -48.342 -3272.13 -25.2374 -1101.37 -7.39642 4.53022 -7.72743 -374.349 727.529 28.3887 247.81 8.75231 23.0513 8.82069 86.1535 -728.133 -3303.3 -0.00643362 -0.0113439 -0.0105183 0.106843 0.00110609 -0.104982 -0.116074 -0.0524896 -0.0102782 -0.121119 -0.00420371 -0.48117 0.314091 -0.143648 -0.0763395 -0.0520926 0.399338 0.98236 0.129864 1.47451 0.111752 4.08553 2.72725 0.808036 1.45358 0.675924 -0.0755889 -0.916694 0.320333 -1.04085 0.355815 -1.57065 -0.475006 -0.268697 -0.180398 -1.09502 -0.184747 0.0791278 -15.3073 6.65733 -4.74848 2.28728 -1.62385 2.22228 -1.3543 -11.371 -18.6737 -3.74573 -6.44735 -28.018 -5.29564 -1.28408 117.169 52.8227 28.6077 16.7426 28.2869 16.793 2.37878 -18.8916 -91.3661 -0.201879 -0.289768 -1.07412 2.1493 1.87224 -1.20457 -3.54269 0.169809 -1.13469 0.163568 -0.64436 -12.1865 0.00690402 -3.81804 0.208919 -2.21443 43.7189 0.722127 15.3252 0.233196 8.96199 88.2994 -3.31005 28.969 -0.936294 18.1494 -122.099 -3.03724 -41.7114 0.819007 -25.3916 -46.6269 1.40651 -15.1585 0.453031 1.30996 0.477902 -4.80204 -384.389 0.144476 -123.129 0.0283698 4.27197 0.0949763 -37.9565 -1334.59 -18.0926 -460.556 -6.62523 -8.23793 -5.48293 -164.253 2720.69 -52.969 901.87 -20.499 -6.76262 -19.4265 295.266 -545.49 -2504.73 0.0506102 0.0354143 0.451257 0.349864 -0.477517 -0.482456 0.854603 -0.236745 0.308197 0.113415 0.202069 1.53012 0.168654 0.612619 0.626662 0.46178 -19.0917 -5.65104 -6.31903 -0.081431 -4.0057 11.9861 13.2698 5.04535 11.1284 3.57058 34.4977 -5.11723 12.0778 2.56465 7.03652 10.8231 -1.99649 3.80824 -0.646887 0.96407 -0.667249 1.40534 49.5833 3.648 18.753 1.04087 13.5482 1.13423 7.75145 605.796 120.169 201.094 41.2238 2.80521 40.1058 66.4041 307.975 228.307 120.897 81.2146 191.603 74.194 52.0863 121.839 507.914 -37 -0.555825 0.251463 -2.55869 -2.4058 -1.5437 2.88377 -9.85589 0.123611 -3.54219 0.141105 -2.17988 10.8617 0.109681 3.24616 0.504138 2.16975 96.0413 -1.41704 30.2744 -2.35326 16.9211 -92.6913 -6.95618 -27.81 -2.79157 -15.5458 111.292 2.70639 38.2919 2.17187 23.5769 -131.073 0.97051 -46.0096 0.458596 1.1037 0.360892 -16.9237 351.87 2.42343 109.255 0.693284 10.9841 0.810722 30.9879 -2703.7 18.2607 -869.982 10.1063 35.1023 5.90559 -269.066 -2678.42 -141.845 -836.914 -47.6376 -63.9467 -46.6272 -240.054 -1549.46 -3743.3 0.00419803 0.00689909 0.00904882 -0.0800638 0.0168077 0.0696005 0.0748385 0.000840187 0.0199246 0.0211749 0.0102212 0.28993 -0.52151 0.0877413 -0.346413 0.0512778 -0.362663 0.559347 -0.105309 -0.0994182 -0.0379191 -3.04468 -1.06218 -0.978335 -0.930092 -0.602451 -1.13018 8.72545 -0.370701 5.96447 -0.236772 1.00061 0.00926457 0.289731 0.0332346 0.191286 0.0352811 0.0677034 9.13808 -10.9552 2.86119 -3.73532 -7.27543 -3.53849 0.833086 10.9012 -11.1725 3.32381 -4.03789 2.02399 -4.05957 0.903824 -86.8379 -20.9335 -28.3701 -9.7372 -18.231 -7.9652 -9.06337 11.892 56.0772 -0.198567 -0.268085 -1.07428 1.81498 0.606754 -0.253518 -3.60524 0.25847 -1.14422 0.0897547 -0.638247 -11.5688 0.265828 -3.70665 -0.162564 -2.08476 38.0644 4.13035 13.1463 2.54933 7.00119 69.7536 -3.22101 23.9167 -2.8235 14.8626 -43.7874 3.31691 -12.7557 1.40921 -6.01362 -49.0935 2.27118 -15.8481 0.665035 0.755949 0.739273 -4.94624 -374.424 5.6958 -121.604 1.77444 -3.57539 1.89556 -38.4425 -1011.54 -79.0389 -345.565 -29.3829 -48.8158 -27.7242 -120.638 2010.59 -54.8416 683.699 -20.6859 -46.3925 -19.6222 237.319 -594.239 -2631.86 -0.209065 -0.109762 -1.79603 -1.65917 1.51166 2.12352 -3.49133 -0.187799 -1.17068 0.0536901 -0.695133 -4.71544 -0.628591 -1.57705 0.0740309 -0.95174 77.955 -0.733408 24.4156 -0.0925277 15.0267 -60.1719 -0.00172499 -20.2518 -1.76559 -11.1596 -103.928 5.38877 -35.5552 4.81853 -20.6262 -43.7284 -1.57605 -14.6407 -0.512087 0.402824 -0.512025 -4.91906 -151.934 -13.5088 -50.7761 -4.4041 1.52685 -4.42245 -16.9999 -2537.67 13.9498 -812.774 5.49579 -0.714239 4.62729 -249.321 -1636.66 -4.06084 -550.932 1.42981 -35.8313 -1.70819 -185.69 -486.836 -1939.69 -0.299677 -0.287706 -1.95514 0.933425 1.64827 0.452894 -5.09858 0.0644394 -1.66467 -0.0380195 -0.977468 -12.4104 0.109841 -4.44757 -0.0900431 -2.71117 81.3648 0.464435 27.1312 -0.119924 15.8591 33.6984 0.670518 10.8663 -0.0352875 6.79315 -116.687 -1.6028 -40.2846 -0.562567 -24.7291 -65.0588 0.538832 -21.4015 0.17178 -0.36791 0.195703 -6.94135 -401.497 2.35704 -140.578 0.804853 -2.04876 0.783738 -51.2888 -2539.54 -13.6133 -848.384 -3.28869 -2.18942 -4.36273 -284.176 912.432 16.6823 297.807 3.87979 2.63041 4.90268 95.1144 -737.921 -3269.79 0.00292829 0.00893709 -0.0446223 -0.0840303 0.755626 -0.359119 0.0520629 -0.0337222 0.00878556 -0.0290824 -0.00232627 0.385557 -0.175336 0.0947031 -0.174209 0.0328585 1.66776 0.311163 0.616971 -0.0808196 0.484966 -3.16545 1.19446 -1.08392 0.106224 -0.748774 -54.1304 1.62268 -17.9119 0.955033 -10.8735 0.69423 -0.298988 0.155603 -0.111648 -0.257761 -0.103749 0.000186713 12.4751 -3.78042 3.43083 -1.31863 -3.75467 -1.24085 0.655641 -46.7496 -5.98732 -16.7563 -1.75264 1.37792 -1.75539 -6.38142 -89.4327 22.2403 -30.3749 7.58306 1.63913 7.11966 -10.5217 8.2286 54.6933 -0.191265 -0.255353 -1.04384 1.73266 0.365212 -0.0442275 -3.36165 0.149384 -1.07858 0.100783 -0.621589 -11.0678 0.199154 -3.7445 0.169572 -2.2803 39.8948 1.86926 13.5008 1.33534 7.21065 61.8866 -3.25547 20.5321 -1.2346 12.3231 -26.7772 -4.19029 -7.65947 -0.699097 -3.66406 -44.3129 1.27753 -14.4166 0.40661 0.829757 0.415474 -4.58397 -359.782 4.28037 -121.183 1.40547 3.52575 1.45375 -41.3327 -1143.56 -38.0683 -385.726 -13.3383 -27.3142 -13.0091 -131.989 1657.83 -55.2982 551.302 -17.9016 -18.6323 -18.2827 183.019 -519.224 -2433.55 -0.00904433 -0.016945 -0.00816288 0.133923 -0.0110773 -0.141584 -0.155043 -0.0726403 -0.0429155 -0.0855716 -0.0101507 -0.729231 -0.217116 -0.216114 -0.315896 -0.0612953 0.331406 0.82307 0.0341234 0.876313 -0.184124 5.04816 0.401329 1.59674 -0.372729 0.996679 0.806529 -4.32302 0.152658 0.654857 -0.357931 -1.99336 -0.623594 -0.590945 -0.206359 -0.734998 -0.205435 -0.150724 -23.537 -4.67662 -7.27105 -1.55273 -6.80344 -1.5337 -2.05057 -10.0911 -16.7224 -1.82494 -5.50323 -17.8083 -5.56541 0.497102 142.716 8.1952 46.0041 2.15387 -6.49953 2.68949 14.2362 -22.7808 -125.36 1.46841 -3.03009 -0.783131 1.46976 2.54058 5.15917 25.5132 1.52074 9.13335 1.54892 6.4351 -126.555 3.08695 -40.8391 2.4076 -24.4275 33.3818 -3.28843 10.3417 -4.00242 5.86904 57.7803 11.797 24.1611 8.97294 16.8679 -173.228 -2.22656 -51.8895 -0.238137 -30.3514 332.465 13.6818 116.592 5.14088 14.0775 5.28847 42.8225 -3964.26 62.9111 -1294.48 19.6911 48.8755 19.8248 -413.835 -1067.2 67.3867 -339.266 19.2217 82.0901 19.0204 -102.451 1703.63 250.029 668.822 117.321 189.997 108.866 296.146 3851 1575.18 -0.0246353 -0.0224017 -0.178291 0.344869 -0.100397 0.0648146 -0.43788 -0.0639785 -0.13093 -0.040625 -0.0445011 -0.962453 -0.213091 -0.223094 -0.0348688 -0.0892029 6.71791 0.0924998 2.14297 -0.178243 1.1587 13.1317 0.0298434 4.6312 1.04716 2.66908 7.04173 -2.03836 2.65267 -2.08484 1.72512 -5.83734 -0.571061 -1.81555 -0.200468 -0.370979 -0.19184 -0.527847 -31.0127 -4.57858 -8.24507 -1.54304 -0.765267 -1.52235 -1.41218 -189.845 -1.91119 -61.6623 -0.579128 3.01588 -0.694123 -19.4706 375.017 2.1271 130.034 -1.10353 21.2085 -0.818122 46.7588 -69.1706 -278.084 0.291775 0.274025 1.82007 -0.832284 -0.872366 -0.674742 5.16764 -0.298933 1.47382 0.0246688 0.822596 11.4874 -0.145718 3.26377 0.448683 1.83949 -74.9076 -3.83218 -24.264 -1.9811 -13.8319 -31.9144 -1.56603 -9.34869 -1.02023 -5.8348 57.817 8.17872 21.0852 5.31751 13.3279 68.6431 -2.53136 20.7412 -0.816279 0.391017 -0.885988 5.51049 361.17 -2.98414 108.65 -1.01488 9.53658 -1.04432 28.102 2312.2 83.7092 757.266 27.1776 46.2174 27.1543 243.515 -917.833 -40.154 -283.031 -12.2265 -27.3829 -13.5636 -79.6289 810.493 3171.19 0.675793 -3.0325 -5.16252 -0.813155 3.90995 8.63386 11.6335 1.58205 4.84317 1.6501 3.7624 -126.379 1.53353 -40.9258 1.71264 -24.0577 225.966 -7.56414 68.6435 -5.25716 38.384 -31.1137 4.00916 -4.49557 4.67277 0.841868 -261.725 -0.15066 -78.4964 3.16632 -45.1139 150.198 13.8589 58.5467 5.7102 14.5122 5.70353 25.4973 -3950.14 30.7407 -1292.33 9.25177 34.3551 9.52762 -414.658 -7418.02 146.68 -2332.01 49.0239 98.3515 42.3727 -682.414 -892.878 67.3736 -186.393 53.1485 83.0111 48.6497 18.3465 1723.73 -4311.55 0.295843 0.281294 1.90338 -0.894602 -1.33135 -0.558865 4.88948 -0.076305 1.5251 0.0284391 0.95633 12.0793 -0.119131 3.71936 0.116586 2.35248 -84.2409 -1.00833 -27.7745 0.136255 -16.4436 -32.2979 0.285954 -10.2262 1.1188 -6.00683 93.5644 2.67243 32.0679 2.97237 19.6322 60.6073 -0.625634 19.3443 -0.202251 0.288068 -0.219706 5.87816 389.034 -2.54096 123.098 -0.836995 2.65066 -0.825859 36.6377 2796.29 24.6553 925.674 7.59588 0.425118 7.85503 304.478 -874.541 1.02615 -282.018 1.06337 16.0572 -0.331555 -87.8764 667.781 3078.94 -0.012701 -0.0350545 0.0525515 0.0982118 -0.632754 0.273823 -0.229149 -0.0356097 -0.0733898 -0.0663055 -0.0299466 -1.4869 -0.391142 -0.472025 -0.493725 -0.237761 -1.99518 1.27001 -0.65099 1.32051 -0.572584 3.75548 0.161712 1.35043 -0.634826 0.963751 43.2417 0.0886757 14.2336 -0.167116 8.53239 -3.1007 -0.324195 -1.00945 -0.0918393 -0.602901 -0.0788964 -0.324481 -47.3022 -8.30798 -15.2702 -2.79601 -10.486 -2.79187 -4.7661 56.8121 -23.9813 18.7555 -9.00773 -24.9316 -9.18684 6.28303 107.703 3.71657 37.9149 3.51107 -11.6819 3.68796 14.0086 -37.2949 -224.07 0.124141 0.180152 0.572158 -1.54482 1.00236 -0.387162 2.1785 -0.181564 0.611883 -0.0750667 0.232903 7.57652 -0.0145361 1.87019 0.0297934 0.827953 -23.288 -0.843008 -7.41294 -0.737181 -3.74158 -63.4658 6.72216 -23.3082 2.6126 -14.1791 -65.3699 2.20316 -21.1029 1.11286 -12.7354 28.6722 -1.54179 8.56797 -0.488467 -0.581644 -0.504933 2.17082 238.98 -0.30523 65.9623 -0.093134 0.701852 -0.104681 12.9039 710.905 18.9654 230.055 6.74897 16.8626 6.29499 72.02 -1955.52 127.284 -699.302 45.2295 44.7035 44.0938 -265.292 335.437 1546.59 -0.0107208 -0.00988105 -0.0775252 0.159791 -0.0456761 0.0254817 -0.181031 -0.0459747 -0.0545692 -0.0116888 -0.0160849 -0.426924 -0.301628 -0.112294 -0.145142 -0.0089743 3.27992 0.024536 1.07092 -0.339124 0.584949 5.47431 -2.06101 2.07334 -0.383861 1.37344 3.29982 1.10887 0.989517 0.453327 0.577509 -2.29266 -0.388659 -0.716222 -0.127082 -0.100068 -0.122744 -0.208717 -13.8344 -6.51738 -3.96565 -2.14173 -3.13839 -2.13133 -0.898523 -104.075 -0.626807 -34.2373 -0.27097 6.9878 -0.308232 -11.1113 140.659 -34.8472 51.2599 -11.7333 -6.12875 -12.0406 19.8304 -25.8092 -114.919 -38 -0.0137433 -0.0360737 0.0533561 0.259142 -1.50432 0.706356 -0.243696 -0.0769789 -0.0521615 -0.0267197 0.000795549 -1.55817 -0.29912 -0.388316 -0.0938286 -0.0667712 -2.00274 1.16724 -0.904347 -0.0170401 -0.659057 9.98425 -0.19733 3.63159 -2.02374 2.05662 108.452 -0.503233 36.3849 -0.172566 21.987 -3.24091 -0.685595 -0.823576 -0.234933 -0.24054 -0.220727 -0.0987197 -50.4777 -6.46794 -14.0024 -2.21419 -2.04022 -2.14661 -2.74822 56.3799 -21.7325 23.2659 -7.37305 0.508792 -8.08273 10.6359 288.506 -2.9568 102.401 -2.11239 -37.89 -1.66329 38.5864 -38.3118 -236.148 -0.212323 -0.290456 -1.19469 1.99532 1.75813 -0.846785 -3.78509 0.298457 -1.366 0.283752 -0.915605 -12.2062 0.126705 -4.74866 0.48234 -3.08938 47.8815 3.67332 16.0865 1.68493 9.06671 75.8786 -4.3836 23.3934 -2.68154 15.2375 -118.221 3.10643 -39.9367 3.10235 -24.7107 -50.6077 2.5705 -17.8472 0.80786 2.40062 0.85996 -6.51673 -384.719 2.54084 -142.619 1.08282 9.98974 0.998244 -57.0751 -1439.26 -78.4165 -482.576 -27.2896 -37.9531 -26.2083 -162.525 2164.15 -64.9805 688.239 -18.4878 -37.3774 -19.7564 205.775 -601.457 -2640.95 -0.00340098 -0.00881324 0.0358341 0.0848321 -0.648721 0.291103 -0.0617494 -0.0986346 -0.0188829 -0.110257 -0.00911777 -0.380321 -0.206395 -0.108438 -0.270025 -0.026114 -1.2697 2.32399 -0.566237 1.71306 -0.349173 3.26028 -2.44655 1.15545 -3.46675 0.572284 46.816 0.573496 14.4353 0.527204 8.10107 -0.840858 -0.896711 -0.26495 -0.289393 -1.00194 -0.302145 -0.0778387 -12.3091 -4.45463 -3.70819 -1.44984 -5.82847 -1.49542 -0.973368 33.7416 -40.9769 13.7896 -13.7654 -30.2274 -13.8096 6.26215 93.9748 -46.6835 32.6783 -16.0117 -66.2498 -15.6799 11.8026 -10.1779 -60.0912 0.199477 0.202303 1.22039 -0.902049 0.411732 -0.964708 3.33123 -0.0793642 1.00311 -0.0238378 0.535547 8.69109 -0.112824 2.35909 0.0609536 1.13942 -52.97 0.202755 -18.4198 0.718133 -10.9407 -32.714 2.33072 -12.1558 1.48255 -7.56332 -28.307 2.50025 -8.82885 1.82222 -5.45052 41.7231 -0.655104 13.0184 -0.206026 -0.155647 -0.203441 3.75186 280.032 -2.41168 81.8237 -0.751789 1.4261 -0.755019 19.534 1724.33 -3.06388 591.98 -0.844997 -13.7351 -0.884127 208.269 -889.815 40.0726 -320.298 14.5057 24.8089 12.9725 -123.02 464.511 2143 0.00327223 0.00121494 0.0236931 -0.0176485 0.0234212 -0.0241404 0.0556723 0.0495978 0.0746332 0.110349 0.00548043 0.0524072 -0.209658 0.0811211 0.0436381 -0.0709732 -0.986005 0.0363478 0.180606 -0.536104 -0.00388866 -0.637144 -3.6235 -0.866158 -1.69188 -0.736744 -1.65806 -4.2921 -0.531405 -1.59517 -0.754009 0.710388 0.42202 0.713949 0.150226 0.939198 0.139779 0.557029 1.69546 -4.52182 1.93817 -1.56085 0.94163 -1.49808 1.56054 30.775 -0.70846 -0.318359 0.272629 11.212 -0.349644 -6.90024 -17.2516 -65.4942 -17.5571 -24.2993 -30.6018 -23.1647 -13.6558 8.05749 29.6896 -0.431454 -0.184386 -2.94875 -0.799211 2.09534 1.92697 -7.67094 0.543179 -2.8588 0.398401 -1.82039 -7.95464 0.435022 -3.24613 0.268628 -1.9286 110.21 6.94964 33.7487 3.31558 17.9636 -30.1065 3.58741 -10.0364 3.47585 -5.30867 -150.103 1.38596 -49.5661 -1.8165 -30.01 -102.288 4.71226 -36.833 1.56058 3.42802 1.61856 -14.1303 -257.38 9.34883 -98.658 3.0705 5.72994 3.1715 -41.3476 -3089.33 -141.267 -976.067 -47.4853 -70.7091 -44.3436 -290.511 -850.593 65.1196 -283.758 22.1083 62.0289 22.7221 -94.7338 -1212.4 -4197.85 0.00115024 0.00204323 0.00170786 -0.0186732 0.00022303 0.0185704 0.0202165 -0.0854501 0.0247894 -0.12586 0.0211019 0.0885598 -0.171111 0.0630193 -0.445415 0.0726548 -0.0652731 0.798804 -0.156432 1.16796 -0.147781 -0.666962 1.65677 -0.521976 0.892472 -0.366065 -0.0163525 -12.1902 -0.288946 -3.88476 -0.425611 0.266491 -0.750717 0.247544 -0.240273 -1.10571 -0.259264 0.184683 2.87883 -3.70794 1.68606 -1.18091 -9.6516 -1.28355 1.03935 1.87102 -15.261 3.19834 -5.32926 -22.3164 -4.65279 2.79151 -17.8667 29.5574 -11.3116 9.59185 15.9017 9.55597 -7.35495 3.12254 16.334 0.596124 -0.210089 2.99337 2.64313 0.713693 -3.05513 10.2191 -0.220077 3.42252 0.00129221 2.1962 -9.04125 0.059097 -3.70288 0.281014 -2.52846 -121.528 0.125779 -37.4494 2.03619 -20.0204 99.6318 9.63185 34.4755 3.39593 20.7593 -51.9635 1.15091 -18.7714 1.69448 -13.0131 131.385 -1.82205 44.0404 -0.684735 0.112713 -0.634176 14.839 -291.819 1.2122 -112.171 0.337828 5.97096 0.457637 -47.5178 3700.46 2.74795 1175.41 -2.02318 -34.1565 0.586898 354.871 2816.69 193.993 963.772 70.6481 74.3737 65.6352 338.117 1501.52 4067.28 -0.00420401 -0.00380754 -0.0306091 0.0626976 -0.0191567 0.0108415 -0.0730437 0.052013 -0.0176272 0.165594 -0.0404149 -0.159026 -0.68387 -0.0248215 -0.0784044 -0.0252363 1.30475 -0.26688 0.49975 -1.10678 0.410498 2.46482 -6.57618 0.540481 -2.6138 0.363487 1.30619 1.90709 0.0366784 1.45833 0.0930907 -0.951838 0.450509 -0.259771 0.196793 1.4368 0.185354 -0.0586797 -4.98141 -14.2832 -1.07329 -4.78524 -1.63908 -4.53675 0.0609124 -41.7122 5.58251 -15.2967 1.83838 23.4633 1.62538 -6.04138 72.6743 -128.49 18.8955 -48.0587 -50.7968 -46.0093 3.30912 -11.0253 -43.8562 -0.165169 -0.253496 -0.739205 2.07202 0.564165 -0.720293 -2.93579 0.111149 -1.01708 0.186365 -0.645399 -10.8911 0.107325 -4.02128 0.620101 -2.67196 27.8528 1.02562 9.67005 0.501197 4.98634 78.8972 -5.07609 25.4518 -2.14203 16.274 -39.5698 -4.19892 -12.216 -0.128949 -6.54742 -39.1368 0.971271 -13.41 0.307165 1.58967 0.307465 -4.71073 -350.938 2.29379 -125.453 0.772698 13.1372 0.75408 -47.3503 -787.109 -20.0211 -270.448 -6.79321 -10.8611 -6.94924 -96.0626 2253.15 -87.2759 736.079 -25.9355 -33.1394 -28.1396 235.22 -463.759 -2214.98 -0.0197329 -0.0334086 -0.0361173 0.351012 -0.0548981 -0.320352 -0.34949 -0.167517 -0.123186 -0.170811 -0.0738126 -1.40052 0.00902757 -0.454071 -0.229375 -0.277931 1.48646 1.63482 0.52812 1.78964 0.296495 13.4598 2.71613 4.46662 0.814048 2.78423 3.63843 -17.6474 0.846874 -6.19003 0.405478 -4.64236 -1.49128 -1.61094 -0.489603 -1.52429 -0.518569 -0.573963 -44.0332 0.180667 -14.4236 -0.00212214 -4.82389 -0.0555955 -4.64582 -45.8832 -33.7379 -15.9867 -10.7882 -36.9359 -10.9192 -5.782 387.092 56.3475 129.411 21.6248 18.9065 18.499 43.3547 -54.814 -263.373 0.198524 0.188221 1.24127 -0.768586 0.513458 -1.12453 3.41749 -0.132211 0.963454 -0.0544558 0.560114 7.84409 -0.0898774 2.27659 0.0845511 1.21738 -54.3312 0.169464 -19.3714 0.836679 -11.7369 -29.4084 2.92321 -9.26428 1.09659 -5.73684 -34.3698 -0.164561 -11.0902 0.987232 -6.99458 44.1229 -1.06694 13.2457 -0.407538 -0.377843 -0.365002 3.41579 245.177 -1.79746 74.7197 -0.56757 1.8445 -0.627115 20.0983 1783.58 0.826793 623.449 -0.783334 -14.2949 -0.662909 227.351 -843.939 47.109 -272.123 18.5457 14.9434 16.1024 -83.7157 506.369 2065.01 0.163877 -0.975449 0.0292009 6.38345 7.13716 -4.95368 2.70843 0.0432835 0.987268 0.316513 0.593696 -41.8878 -0.781572 -14.0101 -0.188382 -8.96345 -1.29239 9.87063 0.727533 7.91177 1.74301 230.462 8.29953 78.0349 -1.63736 50.7805 -501.585 3.49971 -162.073 2.9194 -96.3837 33.5722 0.360405 11.8927 0.143227 2.64494 0.161093 4.43248 -1349.06 -16.8398 -450.755 -5.62049 -4.55604 -5.67098 -150.959 42.8996 -218.394 -11.3279 -72.895 -175.029 -69.8683 -20.4771 6240.3 179.33 2103.79 72.4609 -0.0237667 60.9572 716.092 369.904 -1611.81 -0.316575 -0.273047 -2.0617 0.641267 1.37401 0.786706 -5.7116 0.166339 -1.96159 0.255326 -1.16991 -11.5818 0.480185 -4.27099 0.523751 -2.82684 78.2748 3.00973 25.7714 1.46539 14.0019 24.5211 4.00306 9.31149 2.58819 5.86171 -93.8987 1.05731 -32.232 -0.456401 -20.0955 -77.2859 1.42668 -26.3546 0.44219 2.18453 0.461235 -9.16949 -368.447 10.0867 -131.547 3.25268 10.9922 3.39237 -49.6145 -2228.85 -62.1295 -740.215 -22.3574 -33.1436 -21.677 -242.708 703.24 80.615 257.006 30.4568 52.4586 28.3748 101.618 -929.587 -3511.55 -0.114031 -0.0834053 -1.00926 -0.673799 1.19811 0.972131 -2.00108 -0.526779 -0.577789 -0.013361 -0.36024 -3.50771 -0.122003 -1.27546 0.470031 -0.882449 41.0789 -2.69086 13.2676 -0.121521 8.28919 -27.6816 12.6138 -10.8758 4.34574 -6.28081 -78.1354 5.11945 -27.5609 5.74355 -17.2902 -26.337 -4.66924 -8.00828 -1.47533 -0.187974 -1.5301 -2.15219 -110.641 -2.56569 -39.1521 -0.808854 9.84897 -0.981315 -14.4686 -1254 51.5703 -409.703 18.4312 -0.808177 17.1993 -130.776 -852.93 254.396 -319.588 96.9253 85.3584 85.6913 -132.873 -308.118 -1154.89 0.445961 0.00775294 2.4799 1.45399 0.711969 -2.61041 7.53049 -0.0402528 2.34679 0.0754863 1.46633 0.334976 -0.0817804 -0.562504 0.225853 -0.589675 -104.919 2.68421 -35.0678 3.14842 -19.6354 49.8126 4.89048 16.7447 2.17424 9.63648 -51.4355 -1.34027 -17.9002 -0.605831 -11.9679 95.3698 -0.319233 30.442 -0.12464 0.694713 -0.111701 9.21749 10.8548 -1.76572 -10.9438 -0.525774 4.8814 -0.544572 -13.5673 3329.18 -53.3341 1112.34 -18.8173 -60.6519 -17.7586 372.679 1279.9 87.9311 430.094 34.0203 41.3081 29.0791 145.543 1073.61 3538.34 -39 -0.0262864 -0.0490946 -0.0232717 0.387102 -0.0307998 -0.409951 -0.46611 0.0699271 -0.147738 0.160955 -0.0783658 -2.12059 -0.059342 -0.676212 0.488913 -0.355764 0.87351 -1.62527 0.266294 -2.25748 -0.000292092 14.9143 -1.7242 4.78924 -1.55396 2.85756 2.22048 -1.76109 -0.0192736 -1.78411 -0.391727 -6.19879 0.614041 -2.00054 0.187397 1.42006 0.201358 -0.621193 -68.6977 -1.29228 -22.2472 -0.470661 10.5403 -0.439783 -6.97668 -24.5906 30.4267 -7.74265 11.3884 42.2852 10.2521 -2.34412 430.967 -31.9535 140.721 -10.1685 -28.2993 -10.3717 44.7351 -73.2779 -384.099 0.214056 0.291586 1.22166 -1.99373 -1.93022 0.890468 3.81598 -0.297461 1.21214 -0.156135 0.711853 12.2537 -0.142067 3.92611 0.00893055 2.11118 -48.9622 -2.71322 -16.6169 -1.47232 -9.26477 -75.8178 6.06835 -23.5769 3.59984 -15.2944 129.792 4.49424 44 2.59715 26.7869 51.0208 -2.56089 16.522 -0.862175 -1.26205 -0.850601 5.16026 386.216 -2.86314 125.503 -1.17183 0.33347 -1.01105 39.8311 1471.75 59.2853 496.82 22.519 33.7871 20.304 169.627 -2162.41 97.0292 -691.532 27.0913 54.8489 29.7918 -209.835 606.366 2658.37 -0.00898376 -0.0258783 0.122834 0.250316 -2.14311 1.01 -0.163112 -0.0260346 -0.0467982 -0.00036044 -0.0108133 -1.11674 -0.0921871 -0.323403 0.0793312 -0.122907 -4.35233 0.508848 -1.45309 0.31194 -1.06349 9.62019 0.856323 3.06508 -0.941145 1.81223 154.661 -0.275249 51.1299 0.202951 30.5734 -2.22114 -0.239751 -0.671899 -0.0818125 -0.00593514 -0.075033 -0.177934 -36.1432 -1.99294 -10.9962 -0.657668 1.70516 -0.645348 -2.96514 115.661 -8.34437 38.6251 -2.69565 -5.10898 -3.0405 12.9195 277.294 17.428 89.8078 4.88913 -17.0005 5.61567 28.1512 -26.8852 -167.971 0.316781 0.292475 2.23824 -0.832926 -2.98258 -0.298546 5.29017 -0.0603715 1.7654 -0.0548903 1.01763 12.565 -0.258006 4.35303 -0.170936 2.49648 -97.1486 1.07897 -32.7118 1.26582 -19.4297 -30.2072 -1.87104 -9.43118 -0.474237 -6.72373 205.055 2.54821 68.3437 2.03788 41.5723 66.2586 -0.49206 22.1135 -0.147893 -0.389412 -0.168856 7.38876 404.85 -5.52497 138.538 -1.78727 -3.50293 -1.90601 48.6005 3162.48 -20.9649 1062.47 -8.05357 -24.0782 -6.67403 358.831 -821.629 -35.9508 -263.238 -11.7984 -10.5149 -11.8862 -80.5364 737.669 3316.96 0.0103378 0.0038428 0.0748479 -0.0557468 0.0739144 -0.0761834 0.175882 -0.0748029 0.0791165 -0.179252 0.0392743 0.165761 -0.0854176 0.0822599 -0.438951 0.0122607 -3.11485 0.0523692 -0.61708 0.633958 -0.325639 -2.01256 2.94162 -0.90513 1.58729 -0.790723 -5.23263 -0.619785 -1.12659 -0.549483 -0.910328 2.24429 -0.636009 0.922798 -0.21256 -1.52332 -0.212305 0.420753 5.36267 -1.84211 2.37059 -0.626428 -9.46578 -0.62292 1.17406 97.2203 -0.938498 23.7063 -0.504781 -13.012 -0.484143 2.32546 -54.493 52.8255 -22.4099 19.6115 28.4569 18.688 -10.0744 25.4556 93.8107 -0.320998 -0.172689 -1.97371 -0.157096 -0.241476 1.78266 -5.70711 0.36632 -1.89128 0.171314 -1.17541 -7.45003 0.201421 -2.22353 0.069971 -1.41869 73.7674 6.81569 22.8688 3.28352 12.0185 -5.91785 -0.572947 -2.46393 0.797761 -1.97518 17.2985 1.22501 5.98208 -0.112254 3.09214 -76.1011 3.16986 -25.3086 0.977494 1.43839 1.05029 -8.42932 -241.053 4.31213 -74.7834 1.38357 1.44888 1.39672 -21.3901 -2067.8 -134.996 -658.541 -44.2996 -67.2171 -43.4129 -200.059 -167.196 -11.2731 -65.0272 -4.00514 14.3499 -3.91428 -28.0938 -902.015 -3244.21 0.0138761 0.0385227 -0.0589347 -0.103179 0.692758 -0.301204 0.243884 -0.0787848 0.0682558 -0.0991628 0.0268131 1.66969 -0.224211 0.467018 -0.345768 0.204528 2.25244 1.76352 0.67679 1.61808 0.524513 -3.6853 -0.164005 -1.22575 -0.0590966 -0.765244 -50.7927 0.550705 -16.9597 0.177613 -10.2417 3.21485 -0.689797 0.958081 -0.239787 -0.867378 -0.222294 0.243208 54.2769 -4.85361 16.1605 -1.68085 -7.4708 -1.55226 4.07434 -64.5648 -33.8326 -20.1448 -11.6863 -31.0223 -11.3498 -5.84886 -98.7227 -3.0981 -32.8846 -0.929862 -1.25883 -1.14357 -10.9091 37.6691 243.487 -0.456638 0.145793 -2.21871 -1.82538 -1.64543 2.73977 -7.82792 0.312879 -2.91235 0.155164 -1.89158 6.27424 0.0570747 1.60783 0.16439 0.920814 90.0777 2.29358 27.8287 -0.305048 15.0689 -68.8071 -8.09674 -23.9848 -2.75721 -14.7676 119.802 0.96861 39.8868 1.45074 24.6738 -100.643 2.63252 -36.2268 0.878224 1.25209 0.906916 -13.8618 202.51 1.26935 57.1458 0.307155 3.58988 0.463217 12.225 -2742.81 -50.4879 -872.663 -17.0233 0.872455 -16.9435 -264.021 -1945.24 -161.206 -668.903 -57.0533 -59.1273 -53.4665 -236.868 -1150.18 -3163.44 0.0739045 0.0521239 0.656586 0.497295 -0.711244 -0.688979 1.28407 0.60792 0.342465 0.0499591 0.199562 2.17701 -0.75624 0.85141 -0.647988 0.510787 -27.9877 7.32448 -9.74013 1.02091 -6.12673 19.5501 -18.9417 8.14709 -10.3941 4.62448 48.4957 0.0402919 16.8519 -2.65707 9.6869 16.7328 5.30492 4.84976 1.6899 0.465289 1.76758 1.12741 68.1937 -15.7658 25.377 -4.62853 -13.5078 -4.94891 10.1623 894.753 -153.843 307.24 -52.3486 -19.0644 -52.4387 108.352 576.427 -366.188 225.75 -142.676 -199.702 -121.79 99.9602 193.82 724.285 0.166525 0.255275 0.752116 -2.08206 -0.666956 0.768092 2.9599 -0.102133 0.873025 -0.123735 0.484735 10.9675 -0.10996 3.27668 -0.273445 1.75269 -28.3393 -0.514318 -10.1025 -0.247201 -5.43748 -79.2793 4.83595 -25.1671 2.1624 -16.3824 46.7795 3.90733 14.9895 -0.587495 7.78008 39.4581 -0.891011 12.1657 -0.296008 -1.03251 -0.268148 3.40526 353.4 -2.3503 109.732 -0.797163 -5.68917 -0.744881 31.1558 800.857 10.4005 280.137 4.59549 6.10065 3.881 102.53 -2264.06 82.6587 -731.876 23.42 33.4902 25.2385 -228.515 467.566 2232.13 0.0101138 0.0171681 0.0186717 -0.179434 0.0232999 0.164961 0.179125 0.0549557 0.0671569 0.117125 0.036568 0.7197 -0.434282 0.198868 0.143228 0.109289 -0.768462 -0.714079 -0.24855 -0.94018 -0.0903627 -6.88052 -3.4904 -2.543 -2.22574 -1.55825 -1.54423 12.1363 0.084822 6.9546 0.265214 2.37937 0.490676 0.861257 0.186611 1.04319 0.202375 0.328056 22.6278 -9.09834 6.68948 -2.9506 3.01038 -2.97562 1.67022 23.7204 14.7443 7.76104 5.06836 19.4032 4.53345 2.51584 -197.878 -69.1045 -71.1329 -26.8603 -44.3601 -24.262 -27.1116 28.094 135.136 0.322581 0.288333 2.22727 -0.744218 -2.51696 -0.479352 5.55307 0.0592348 1.71566 -0.0756465 0.960044 12.0163 -0.378224 3.95472 -0.120148 2.53554 -97.4889 2.19501 -33.9409 2.32793 -20.2731 -28.476 -5.86622 -10.0267 -2.93164 -6.78755 168.481 -5.10308 54.4018 -2.05648 31.7869 71.6951 0.625282 22.8152 0.229502 -0.503452 0.199515 6.87546 375.583 -7.76578 124.198 -2.40722 -2.37693 -2.63688 40.7417 3200.36 -39.9 1100.78 -15.4094 -43.7413 -13.9746 390.169 -817.181 -120.766 -283.7 -47.2063 -61.9312 -43.1466 -102.511 822.798 3301.37 -0.268749 0.947625 -0.366342 -7.22114 -13.9811 8.91427 -4.44168 -0.288594 -1.67932 -0.299334 -1.26069 40.6929 -0.118619 13.2494 0.113137 7.52473 16.2138 -5.80171 3.63434 -3.49814 0.426269 -260.706 -3.92186 -89.3529 2.4214 -58.198 982.563 6.36186 318.716 8.42622 191.037 -55.0566 -2.3893 -20.0013 -0.766413 -2.52179 -0.856644 -7.74998 1310.58 -2.48991 430.146 -0.857955 2.92589 -0.979797 138.944 -538.201 127.937 -140.292 42.5497 76.7494 41.4744 -20.4032 -7059.21 -104.179 -2399.32 -41.2653 10.3014 -37.114 -829.676 -606.623 731.184 -0.202753 -0.174626 -1.28134 0.593223 -0.608813 1.28355 -3.65804 0.21888 -1.1526 0.157828 -0.698801 -7.40709 0.0727012 -2.32458 0.11795 -1.45097 48.6477 2.79453 16.7994 1.2586 9.29006 22.684 -3.89646 6.95952 -1.71169 3.8987 41.6056 0.27867 12.2905 -1.06275 7.06228 -49.4983 1.9272 -15.9434 0.584251 1.3477 0.600069 -4.87392 -235.639 1.4797 -75.5001 0.513608 2.42751 0.543037 -23.1138 -1385.23 -56.1535 -474.897 -19.5597 -27.2022 -19.1754 -165.793 650.554 -70.724 206.121 -21.6986 -29.9749 -21.8385 60.6556 -595.361 -2248.14 -0.0103316 -0.00885964 -0.0773276 0.158173 -0.0583248 0.0324354 -0.181305 -0.17271 -0.0583853 -0.305959 0.029429 -0.372603 0.0147009 -0.0960579 -0.44829 -0.0205733 3.1474 0.633657 1.14157 1.88438 0.446589 6.49819 4.07296 2.37631 2.08598 0.744717 3.8037 -3.04527 2.8728 -0.980936 2.10114 -2.38623 -1.51968 -0.778537 -0.499717 -2.69099 -0.509495 -0.247606 -11.7527 0.30911 -3.32983 0.116729 -9.43039 0.115452 -0.806262 -96.0794 -13.1401 -33.9352 -5.03236 -38.6006 -4.3285 -12.6139 200.223 84.7701 71.3915 31.5436 43.7667 29.917 26.6649 -27.9166 -108.855 -0.370933 -0.00634703 -2.04527 -1.13349 -1.23516 2.49654 -6.26357 0.146461 -2.19115 0.0929063 -1.46754 -0.274232 0.123932 -0.632798 0.416909 -0.62526 86.5311 -0.791772 29.082 -2.11766 16.3787 -38.8324 -5.65475 -14.7586 -1.67715 -8.88732 89.2326 0.551979 28.8678 0.923963 17.6307 -79.3249 1.21942 -27.3399 0.420316 0.736678 0.406697 -9.6915 -8.88641 2.67651 -14.6595 0.879043 9.0047 0.935596 -12.6709 -2745.71 13.9057 -920.781 5.30112 39.89 5.08183 -310.639 -997.776 -100.106 -364.494 -38.1089 -31.8972 -32.96 -141.712 -892.985 -2942.74 -40 0.0015191 0.00282931 0.00149411 -0.0226176 0.000809104 0.0239474 0.0269367 -0.076609 0.0111975 -0.0868691 0.0253685 0.122209 -0.0891589 0.0117122 -0.124375 0.0727629 -0.056082 1.46968 -0.0196708 1.48217 -0.15853 -0.871415 0.773525 -0.523245 -0.743785 -0.325311 -0.0583316 9.15641 1.77745 5.65395 1.71649 0.35823 -0.678872 0.139192 -0.215699 -0.769778 -0.218421 0.0584511 3.95903 -1.92495 0.693417 -0.570181 -2.68504 -0.59654 -0.184393 1.57879 -27.5776 0.545408 -9.40005 -27.8116 -9.60919 0.187192 -25.1805 14.8275 -12.9113 4.51811 -14.4239 4.86093 -7.29124 4.23476 22.1704 0.155227 0.215577 0.784732 -1.63894 0.481935 -0.244874 2.76724 -0.228609 0.870388 -0.091111 0.430727 9.05946 0.124685 2.71566 -0.132217 1.62451 -31.4508 -2.89145 -10.0695 -1.96579 -4.66489 -62.3261 9.01846 -21.8062 5.17166 -13.194 -32.4064 -0.860484 -11.0498 -1.01314 -6.95883 36.9988 -1.97206 11.9045 -0.604647 -0.718095 -0.678213 3.66376 285.538 2.71008 88.8577 0.624116 -2.67035 0.894791 25.4901 945.376 61.0991 307.022 20.7452 42.1441 20.9587 96.7947 -1777.61 156.389 -614.579 50.4812 87.1556 50.5648 -220.261 439.719 1941.55 0.00688941 0.0185284 -0.0802499 -0.178563 1.43092 -0.654826 0.125086 0.0515552 0.0417929 0.0149131 0.0172026 0.799563 0.0325243 0.2658 -0.167174 0.13093 2.84347 -1.51763 0.92782 -1.155 0.704661 -6.86256 1.09619 -2.31046 1.89226 -1.35568 -103.265 -4.56137 -33.4538 -2.81668 -19.7171 1.70333 0.470638 0.568864 0.159687 0.137426 0.155008 0.191413 25.8779 0.704523 8.61206 0.213634 -3.60237 0.202644 2.86946 -75.5636 26.4487 -24.8535 8.87466 20.1896 8.97015 -8.10832 -197.807 20.3705 -66.447 7.5043 35.5882 7.50917 -22.5233 20.6176 124.129 0.271162 0.277413 1.68349 -1.06339 -0.892444 -0.479846 4.52834 -0.0301219 1.49497 -0.0442147 0.959075 11.9179 -0.129257 4.13938 -0.290354 2.86507 -73.0703 0.636143 -23.9845 0.642413 -13.8851 -38.5654 -0.852052 -11.6461 -0.100326 -6.9014 61.3562 4.61551 22.6795 2.76814 15.2924 56.7167 -0.241213 18.7937 -0.0687334 -0.310197 -0.0958546 6.19905 384 -2.76026 131.63 -0.922924 -6.07676 -0.968682 46.4024 2378.66 -11.9622 785.691 -4.70635 -11.3899 -3.68749 256.641 -1048.97 -18.033 -328.919 -3.91908 -4.26467 -5.24204 -95.7876 631.438 2920.32 0.424147 0.0655038 3.19306 3.69806 -1.69507 -4.12851 7.21626 0.106816 2.33574 0.188542 1.34638 2.82555 -0.111967 0.942475 0.314443 0.562074 -132.882 3.90442 -40.6159 2.50678 -25.0155 133.507 -1.69731 45.2517 0.29071 26.6554 119.999 10.0443 40.6881 7.42361 23.8674 92.0807 0.921881 30.1175 0.302615 1.66685 0.302717 9.66166 91.4114 -2.41216 30.4937 -0.818932 6.80615 -0.884844 10.18 4147.48 -74.7927 1308.69 -22.1385 -44.5098 -22.4804 389.165 3614.89 -12.4976 1219.59 -8.73922 18.1923 -8.0125 416.112 1044.41 3561.26 0.297367 0.159178 1.82498 0.117018 0.49513 -1.8058 5.28696 -0.331762 1.70469 -0.0727188 1.00126 6.86714 -0.0933281 1.80157 0.22425 1.09605 -68.2089 -6.43468 -20.973 -3.19478 -11.0443 4.4081 1.28836 2.35384 -1.14279 2.1858 -35.4694 -1.41326 -10.2293 -0.471003 -5.99512 70.4987 -2.86902 23.0245 -0.885773 -0.568135 -0.966142 7.35091 222.193 -1.98306 63.583 -0.635544 4.89292 -0.642145 14.1775 1911.99 127.301 605.695 41.3516 65.1174 40.6022 181.447 124.541 24.6251 58.2036 7.21644 -21.021 6.91691 30.5258 835.61 3002.66 0.0353275 0.0628974 0.0457647 -0.561673 0.0509682 0.556836 0.620911 -0.0577196 0.198192 -0.0454492 0.109588 2.72616 -0.137014 0.88786 -0.0836673 0.514374 -1.74909 0.85446 -0.427775 0.444494 -0.0187901 -20.0616 0.0721892 -6.72666 -0.999519 -4.13184 -3.73697 14.1882 -0.761461 8.7795 -0.216711 8.18478 -0.500724 2.65378 -0.175693 -0.389076 -0.177478 0.836625 88.6199 -2.96052 29.1022 -0.972732 -1.77646 -0.959571 9.41758 50.1367 -16.2255 13.7747 -4.75683 -8.41536 -4.8917 2.62933 -537.416 0.368345 -179.979 0.4706 -18.9577 0.00355256 -60.6206 95.9029 502.147 0.534079 -0.173434 2.62332 2.22863 1.23465 -2.89086 9.15546 -0.173157 3.44651 -0.119022 2.25946 -7.46376 -0.00111792 -2.11594 -0.187974 -1.16082 -106.504 0.0824536 -31.9662 1.39147 -17.1435 84.0075 5.21518 29.6313 0.766937 18.3319 -89.8938 -1.62608 -30.1579 -1.44209 -19.1729 117.711 -1.42657 42.7156 -0.557523 -0.929108 -0.504677 16.6725 -240.903 -0.0731153 -72.3541 -0.0285017 -4.10731 -0.0533812 -18.5192 3242.99 2.97207 1012.77 -0.659137 -21.9562 1.30255 293.287 2374.97 108.797 823.229 39.8198 23.1981 36.0587 295.661 1345.24 3690.71 -0.0595813 -0.0548219 -0.444413 0.908861 -0.251292 0.119718 -1.03521 -0.185715 -0.249732 -0.146955 -0.0988257 -2.28969 0.0916233 -0.421802 0.0696191 -0.307552 18.9436 0.253882 6.18984 0.372576 3.58015 35.7299 2.12488 12.0633 1.47285 6.35564 17.1342 2.83418 6.91593 1.90191 4.25235 -13.4899 -1.63247 -3.68083 -0.612451 -1.30186 -0.55721 -0.694175 -71.7235 1.88526 -16.7987 0.453699 1.42848 0.50075 -0.935191 -605.618 -6.94305 -199.372 -2.25611 -9.76439 -2.43108 -64.8446 1053.48 52.986 357.026 24.6403 37.3741 21.0104 123.922 -156.256 -624.261 -0.164337 -0.252384 -0.731702 2.06563 0.505005 -0.69184 -2.92102 0.104566 -0.863333 0.0808262 -0.474235 -10.8433 0.106038 -3.39171 0.182843 -1.8403 27.5701 1.00127 9.47407 0.962969 4.95001 78.6539 -7.8923 25.9563 -3.90184 16.7689 -35.4204 -4.33662 -9.22436 -0.579819 -3.23346 -38.9398 0.912849 -12.0217 0.290344 0.652056 0.28221 -3.40404 -349.398 2.26619 -111.758 0.791656 3.74497 0.723093 -34.2964 -779.12 -19.5552 -265.86 -7.13568 -19.5464 -7.0611 -92.1509 2246.2 -140.922 744.907 -44.3449 -66.6674 -45.9816 245.749 -461.425 -2204.38 -0.00955669 -0.0267085 0.0429679 0.0268965 -0.273783 0.110126 -0.169259 0.0988267 -0.0429536 0.0611279 -0.00728421 -1.11964 -0.120646 -0.353207 -0.252411 -0.166982 -1.76841 -1.50859 -0.615127 -1.4289 -0.494235 1.03136 1.90353 0.398663 2.60435 0.331223 18.1452 -0.0024607 6.30849 0.0493969 3.82791 -2.24831 0.871366 -0.632243 0.338259 0.535667 0.312717 -0.130259 -35.2023 -2.53563 -11.3255 -0.773766 -5.30352 -0.730849 -3.49071 54.5861 31.1586 18.748 10.0173 29.533 10.4993 6.61202 29.6612 36.8233 10.9976 17.3147 50.1855 15.7351 4.40596 -26.5465 -162.164 -0.295843 -0.281294 -1.90338 0.894602 1.33135 0.558865 -5.0928 0.0132844 -1.45424 -0.00290393 -0.887151 -11.7229 0.171246 -4.0575 0.125174 -2.52948 83.3119 -0.412105 28.5483 -0.997957 17.0089 34.2301 -2.56979 10.543 -1.28689 7.18749 -89.1178 -1.29719 -30.1266 -2.65655 -18.1434 -65.7526 0.00847791 -19.898 -0.00225826 -0.160413 0.0531903 -5.31834 -366.414 3.45572 -125.32 1.30719 2.48475 1.23299 -43.7751 -2734.96 2.06416 -930.701 5.15189 15.6823 2.4964 -323.378 982.309 -38.9021 312.144 -17.2752 -17.5945 -14.9475 93.5128 -754.599 -3079.79 0.236274 -0.321552 0.945739 6.19604 4.80625 -5.77711 3.90496 0.347429 1.41396 0.129598 0.846183 -13.8081 0.159826 -4.52846 -0.308159 -2.86176 -41.8572 8.8814 -12.9753 4.83279 -7.65626 223.696 9.21824 75.5193 8.07927 44.7183 -337.774 -1.74651 -109.437 -5.09617 -67.2065 48.4037 2.87496 17.0685 1.00033 1.11333 1.01666 6.32005 -444.711 3.4123 -146.659 1.12255 -6.78503 1.1673 -47.8303 1389.41 -195.376 441.684 -61.0697 -105.237 -62.3422 133.118 6057.09 195.048 2037.97 73.4769 174.509 68.3719 691.205 533.32 857.283 -0.339954 -0.276886 -2.33896 0.492115 2.31493 0.759158 -6.1334 0.266119 -1.87572 0.207475 -1.16636 -11.7446 0.484967 -3.85219 0.2868 -2.2753 88.8014 3.50435 30.2177 1.65326 17.1892 18.8178 0.0863324 5.66037 0.0118491 4.37817 -158.2 -1.19924 -53.4339 -2.15043 -32.2085 -82.9935 2.32134 -26.2195 0.67864 1.74409 0.7524 -7.75633 -373.628 10.1868 -123.24 3.5316 5.96521 3.33985 -40.2502 -2528.59 -72.1906 -858.373 -24.0584 -37.4262 -23.7269 -293.913 539.674 4.78109 168.83 -2.66295 2.50903 -0.334853 48.7092 -998.237 -3714.53 -0.0850969 -0.0809614 -0.632562 1.29917 -0.346741 0.120629 -1.49333 -0.167923 -0.378711 -0.183881 -0.105059 -3.40493 -0.0225871 -0.569227 -0.102747 -0.276225 25.7466 0.534719 8.28489 0.998054 4.39347 53.3735 2.34466 18.1361 1.78237 9.74643 22.613 1.56587 9.07607 1.20042 5.73294 -19.6544 -1.50858 -5.51588 -0.552564 -1.66621 -0.500177 -1.13987 -107.399 -0.475161 -23.94 -0.163761 -2.19443 -0.109143 -0.130082 -785.957 -12.8824 -256.161 -4.23717 -22.368 -4.55751 -81.4066 1644.55 57.2443 557.994 22.714 44.1502 20.5941 192.808 -229.937 -922.461 -0.535075 0.0230121 -3.12281 -2.06975 0.419888 2.87017 -9.03526 0.0802678 -2.95079 0.00339894 -1.94418 0.994267 0.146352 0.222814 0.109597 0.0117383 132.119 -3.0764 44.3762 -3.84913 25.0763 -70.908 -6.92172 -23.8238 -2.39437 -13.1555 -30.3343 -2.21312 -9.02085 -2.82872 -3.85366 -114.427 0.652959 -37.6653 0.256682 -0.0401526 0.233063 -12.2538 32.219 3.16462 8.39938 1.07834 2.37435 1.07258 1.04258 -4192.26 60.7366 -1405.31 22.2986 73.9321 20.725 -473.943 -1821.94 -124.487 -612.028 -46.6903 -46.7999 -41.1494 -206.679 -1288.14 -4145.85 -41 0.426067 -0.0236366 2.25367 1.4323 1.1745 -2.57254 7.55502 -0.019437 2.31372 0.0518315 1.38661 -1.02096 -0.181125 -0.909871 0.000656944 -0.963363 -84.5921 -0.689424 -27.5988 -0.620697 -15.1308 55.1839 -2.88191 20.0962 -0.341329 12.0105 -84.6747 -0.649519 -28.9806 0.290943 -18.0191 100.474 -0.0761849 31.7086 -0.0486369 0.572477 -0.10936 9.36468 -33.0745 -3.91689 -23.3302 -1.50186 0.00514504 -1.45148 -16.1717 2381.39 20.2792 783.789 7.043 19.6316 3.87383 254.885 1594.6 -50.8493 566.443 -14.7867 -0.520905 -18.7029 211.56 1187.74 3443.64 -0.0132769 -0.0369661 0.0569651 0.0870845 -0.606862 0.260896 -0.236688 -0.0815338 -0.0940068 -0.148537 -0.0640987 -1.55348 0.215011 -0.613233 -0.0750558 -0.457421 -2.28307 1.16619 -0.751424 1.62307 -0.52298 3.31167 -4.34354 0.939622 -3.47687 0.66664 40.8067 0.0547835 14.0285 -0.0185441 8.78404 -3.16458 -0.732368 -1.19257 -0.251704 -1.33203 -0.283292 -0.484689 -48.9628 4.50237 -18.3375 1.35326 -1.59557 1.42748 -7.43154 68.6265 -23.1403 22.6973 -7.13057 -32.3254 -7.1126 7.44932 94.4526 -81.7868 28.4905 -27.2287 -65.5155 -29.1013 7.45205 -37.6101 -227.925 -0.467401 0.149428 -2.27638 -1.87945 -1.59979 2.76904 -8.4863 0.0437414 -2.85858 -0.0526905 -1.7907 6.44834 0.196367 1.94041 0.0357153 1.10921 80.658 0.350146 27.5709 0.111104 15.203 -72.2315 -3.51296 -22.2024 -3.01882 -12.387 115.452 -1.08375 38.0992 -0.854941 23.2987 -115.56 0.219952 -38.8044 0.216348 -0.616883 0.0702345 -13.1118 208.701 4.2592 65.07 1.457 0.808413 1.38099 18.7208 -2143.44 -18.6299 -727.182 -2.61059 -9.70475 -4.8364 -250.638 -2082.01 -74.8097 -658.719 -21.7927 -66.1532 -23.1027 -196.299 -1398.77 -3419.4 0.00531189 0.0140072 -0.0590591 -0.134739 1.06011 -0.480358 0.0887074 0.0243439 0.0247275 0.0679986 0.0113706 0.601759 -0.0317924 0.154549 0.198008 0.0528675 2.5634 -1.2037 0.758323 -1.78079 0.356306 -4.88648 1.99606 -1.62176 0.224629 -0.945551 -72.8832 0.240117 -23.1063 1.31345 -14.2123 1.11105 0.203471 0.330098 0.0689377 0.568936 0.0642564 0.0834913 19.389 -0.682093 5.47652 -0.246646 4.26138 -0.278592 1.16109 -83.4464 26.058 -25.76 9.24434 38.5571 8.4642 -7.25396 -132.911 35.8678 -44.3258 12.2239 3.76338 12.2191 -14.9184 12.3695 82.8852 0.489844 0.0508053 2.9601 1.60374 -0.541629 -2.61403 8.334 -0.0107054 2.83133 0.0453278 1.73673 2.19152 0.0832413 0.37092 -0.100247 0.159032 -123.187 -3.435 -38.8847 -1.47045 -21.7446 57.8979 -6.35564 19.5965 -4.20679 11.883 38.3436 -1.20007 12.8048 -0.86988 6.85141 106.343 -0.0758011 35.9207 -0.0417465 0.45831 -0.0225982 12.2853 70.8994 1.79745 15.8852 0.604265 -2.14327 0.603072 0.109643 3844.88 77.4545 1238.85 23.3911 37.6897 23.135 385.732 1567.67 -106.858 528.4 -38.3372 -70.3227 -36.4349 180.09 1206.18 4035.32 -0.0409525 -0.0369925 -0.303115 0.615454 -0.184212 0.0991945 -0.728105 -0.192354 -0.290551 -0.257589 -0.157116 -1.5959 -0.242751 -0.731247 -0.416684 -0.533098 11.329 1.00887 3.72822 1.26162 2.04639 23.1844 3.50293 7.9244 2.85728 4.63536 13.1963 1.27645 3.71664 0.32493 2.36079 -9.70888 -1.72101 -3.66678 -0.542676 -2.30066 -0.603982 -1.51206 -51.6369 -5.24328 -21.5188 -1.70561 -9.00109 -1.80557 -10.0312 -317.566 -20.0247 -105.175 -6.81702 -24.4759 -6.82074 -34.6211 655.022 67.8649 222.199 21.8659 56.466 22.5326 76.6613 -115.078 -464.899 -0.724401 0.692904 -2.35758 -3.17202 -2.39129 2.35382 -12.732 -0.646521 -4.44076 -0.683139 -2.81152 30.0325 0.369044 9.55541 0.206093 5.78198 90.1049 -6.25815 29.6524 -4.77578 15.991 -113.297 -7.0666 -40.0195 -7.30459 -25.4059 175.328 1.04593 57.4774 0.596659 34.9226 -167.831 -5.81508 -57.7278 -2.08393 -6.21516 -2.06945 -20.378 976.274 8.09435 315.713 2.68124 4.87099 2.66905 98.6815 -2582.81 114.289 -855.133 35.4953 87.2063 35.9053 -281.055 -3035.03 -131.402 -1052.69 -44.3687 -136.706 -46.541 -378.56 -1966.52 -3660.27 -0.044587 -0.0769461 -0.0878667 0.774563 0.0318425 -0.733056 -0.764333 -0.0806247 -0.244774 -0.0285524 -0.13591 -3.31139 -0.43814 -1.04181 -0.260872 -0.584859 3.56731 0.656093 0.984295 -0.448334 0.333599 29.1969 -1.68252 10.1813 -1.79778 6.33549 -2.31843 3.13658 -1.57501 2.05436 -1.44495 -9.82694 -0.695864 -3.19789 -0.247018 -0.252332 -0.238509 -1.00348 -106.88 -9.44949 -34.3182 -3.34067 -5.6411 -3.21133 -10.5163 -108.622 -13.474 -32.1685 -4.97827 8.89031 -4.88812 -8.31932 825.424 -28.0602 283.908 -11.2492 -30.8445 -10.7772 100.682 -112.306 -597.168 0.184249 0.263361 0.927467 -1.95229 -0.5297 0.44596 3.20128 -0.0307978 0.963527 -0.0431442 0.584389 10.9995 0.283805 3.51984 0.0864607 2.12622 -39.5343 -1.51902 -13.3941 -1.16073 -7.85373 -76.7501 3.59889 -23.5324 0.684148 -14.7782 36.1172 1.67745 14.5784 -1.55409 8.81215 41.7161 -0.208508 13.0441 -0.0512836 -0.29684 -0.107338 3.77551 344.555 6.06175 111.89 1.81706 1.92745 1.87135 35.4308 1263.89 35.5723 426.229 11.3826 28.5446 11.4285 145.06 -2262.95 46.6433 -720.123 14.1671 -4.6454 16.0442 -214.399 483.205 2226.22 -0.0245422 -0.0219447 -0.178164 0.335493 -0.103036 0.0700416 -0.436226 -0.007713 -0.199352 -0.220422 -0.106855 -0.94282 0.0156506 -0.507623 -0.947081 -0.350538 6.71313 0.160195 2.0269 0.730257 1.06078 12.7747 3.53318 4.08479 1.8838 2.10358 7.22684 -2.8414 1.72737 -2.92142 1.02744 -5.81528 -0.071005 -2.42117 0.0041893 -1.96885 0.0112307 -1.12432 -30.38 0.335185 -14.2868 0.112495 -20.3608 0.0683838 -7.5109 -189.71 -3.18642 -59.4605 -1.38021 -14.0998 -1.78619 -17.349 364.821 68.7837 118.492 22.021 37.1025 22.6243 37.2815 -68.9092 -275.769 -0.160502 -0.207609 -0.878382 1.43891 -0.502926 0.465057 -2.84265 0.160659 -1.03376 0.101959 -0.635361 -8.70313 -0.270552 -2.98083 -0.30295 -2.11928 36.1511 0.872618 12.9678 0.43964 7.6469 55.1757 -7.98978 19.6829 -5.26738 12.2271 33.3319 2.32297 11.9159 1.81397 7.24114 -37.7596 1.35899 -13.3845 0.533247 0.807975 0.432338 -4.9975 -273.632 -5.72404 -92.9668 -1.92238 -6.44997 -1.92837 -32.1983 -1115.89 -20.2974 -391.347 -6.9619 -11.6772 -6.97503 -143.548 1586.81 -135.675 556.816 -48.0305 -87.467 -45.5642 206.177 -445.841 -1931.39 0.0408248 0.0720521 0.0572685 -0.663269 0.0648718 0.645924 0.702779 0.149003 0.208821 0.113015 0.112341 3.00277 -0.180887 0.957344 -0.169942 0.563546 -2.50668 -2.24779 -0.916751 -2.23562 -0.506189 -25.3787 -2.05608 -8.23844 -1.07661 -5.34601 -4.34239 0.0289774 -2.1451 -0.574117 -1.61613 9.0735 1.29712 2.81591 0.482576 0.991435 0.471361 0.798148 93.8552 -3.74039 30.3921 -1.22237 -3.50952 -1.22305 9.51012 82.289 49.4028 29.2677 16.9084 49.1126 15.6482 11.0333 -728.297 -46.9441 -239.495 -17.774 -25.806 -15.4317 -77.6319 104.131 527.607 0.316575 0.273047 2.0617 -0.641267 -1.37401 -0.786706 5.23212 -0.0177725 1.78159 -0.0481365 1.07037 11.7252 0.047387 4.02069 -0.187231 2.40688 -91.2479 -1.87475 -30.384 -0.949815 -18.2176 -23.1517 -2.31089 -7.89807 -2.74757 -4.79903 96.563 -6.09342 33.1622 -2.3254 19.9484 64.8544 -0.141598 21.9363 -0.0587214 -0.341005 -0.0510798 7.53312 377.629 1.03386 128.301 0.312867 -3.87693 0.329228 44.4244 3028.88 44.0233 1009.29 14.1052 24.7453 14.183 336.175 -626.886 -44.6797 -212.405 -13.9448 -52.5647 -13.6297 -73.1161 714.577 3212.72 -1.20479 3.14351 1.32498 -4.88584 -8.1129 -1.69668 -21.7367 -1.77452 -8.0791 -1.73954 -5.22312 133.338 -1.96838 44.3079 -0.818031 26.8374 -50.3045 -12.6175 -13.712 -7.20728 -6.98459 -186.828 -29.6698 -59.7672 -26.6357 -41.4394 554.427 -2.84693 188.018 -0.943281 113.861 -294.128 -16.2889 -105.836 -5.48676 -16.1442 -5.79194 -40.5565 4241.82 -40.627 1411.33 -13.7104 -16.0167 -13.5678 468.757 1432.4 242.73 421.601 76.8457 140.239 79.7162 105.567 -5358.02 -598.346 -1744.44 -225.267 -531.917 -217.655 -551.65 -3537.74 1073.56 -1.13773 2.06846 -0.366644 -2.33532 -3.09493 -2.15767 -19.9655 -1.52604 -7.20215 -1.60684 -4.81741 86.9916 0.128985 27.3311 0.56441 15.9773 14.9232 -1.09862 5.20217 -0.493486 3.17661 -95.9417 -13.5804 -38.6992 -10.1429 -27.8322 201.839 -3.07306 59.0929 -1.41319 32.0703 -262.775 -13.8601 -92.5133 -5.16942 -14.8047 -5.22661 -34.1598 2743.9 2.71731 880.545 0.858299 12.7336 0.902934 271.243 -455.555 21.1987 -156.618 7.18201 8.85096 7.37409 -55.484 -2956.17 -295.286 -1128.3 -127.291 -221.9 -119.175 -476.72 -3074.22 -2131.04 -0.0542735 -0.0364584 -0.484996 -0.39502 0.484167 0.537755 -0.916462 -0.217357 -0.332418 -0.256032 -0.186945 -1.57523 -0.608583 -0.59535 -0.667448 -0.333916 20.5191 -0.697561 6.91193 -2.06123 4.44053 -13.5331 -5.20481 -5.30303 -7.82208 -3.10253 -34.9781 9.85104 -12.4019 2.92274 -6.91172 -11.6065 -1.83765 -4.10003 -0.672919 -2.16866 -0.675713 -1.52292 -51.0451 -13.152 -18.5426 -4.62934 -14.4296 -4.70058 -7.22037 -651.089 14.0819 -218.677 3.54737 42.4394 4.2124 -73.9366 -347.725 -90.2863 -129.761 -33.0005 -135.093 -30.3439 -52.2721 -130.658 -539.999 -42 -0.584351 0.0917817 -3.34353 -2.54312 0.545287 3.08703 -10.3617 -0.296489 -3.56185 0.0742643 -2.36466 3.96442 -0.202322 1.09271 0.289726 0.459115 125.5 -3.2389 41.0297 -0.624016 22.473 -97.9818 7.21336 -33.3445 0.806243 -19.7599 -39.312 -0.883031 -10.7098 1.56655 -5.82145 -137.8 -2.76053 -46.9335 -0.976031 0.503531 -0.883447 -16.3337 128.429 -4.34961 37.888 -1.56927 6.29232 -1.47353 9.28058 -3533.02 49.8965 -1164.41 16.9073 -0.131589 20.99 -379.689 -2831.3 130.67 -960.721 42.3173 4.78149 45.3084 -330.686 -1628.98 -4521.39 0.00424597 0.00748562 0.00660557 -0.0699949 0.00171428 0.0687373 0.0756931 -0.19879 0.0467456 -0.265462 0.0353237 0.314578 -0.0623443 0.0549475 -0.211271 -0.0442144 -0.264741 2.49229 -0.165362 2.73611 -0.229852 -2.66178 2.21568 -1.51446 0.270384 -0.974869 -0.115272 5.90945 0.587181 3.31989 0.618174 1.01204 -1.77012 0.530081 -0.616393 -2.36363 -0.62677 0.312068 9.91496 -1.30686 2.25863 -0.546868 -4.43552 -0.564055 0.0349034 7.9578 -49.9171 4.19958 -16.9071 -54.8063 -16.3286 2.43469 -75.9171 41.4847 -37.3356 14.8262 4.66368 13.5685 -21.0267 12.0278 58.4128 -0.591364 0.207138 -2.96769 -2.6111 -0.751723 3.04734 -10.737 -0.255639 -3.45297 -0.239097 -2.07186 8.93871 -0.00715646 3.14394 0.0772628 2.18019 105.153 -2.34187 35.6558 -1.54218 19.4643 -100.35 0.71633 -31.4756 -0.79298 -18.1186 54.2494 -0.632444 18.412 -0.207966 11.1476 -146.208 -2.54485 -47.6093 -0.742406 -2.34585 -0.804865 -15.1097 289.302 -0.123589 99.999 -0.0587902 1.71947 -0.0375135 35.7368 -2794.39 25.2889 -942.916 14.8066 17.2358 10.9482 -321.828 -2892.51 3.61734 -927.256 2.1756 -26.5515 2.00902 -285.004 -1769.74 -4261.98 -0.00178471 -0.0046033 0.0186486 0.0442558 -0.337971 0.151272 -0.0298042 -0.0184166 -0.00612458 -0.0771908 -0.0111161 -0.197761 -0.0602679 -0.0490674 -0.391793 -0.0643231 -0.809423 0.307524 -0.413675 0.63636 -0.193937 1.605 -0.894687 0.56408 -0.101796 0.350584 23.2358 -2.4392 5.15741 -2.04927 2.5219 -0.373293 -0.153844 -0.0926759 -0.0473084 -0.644923 -0.0510698 -0.0100121 -6.37197 -1.29485 -1.76278 -0.419992 -8.41852 -0.455719 -0.349706 26.3491 -6.65346 11.915 -2.42024 -13.782 -2.42151 6.02103 43.6556 -16.116 15.1286 -6.83488 -1.74411 -6.55611 5.46886 -4.15594 -27.5399 0.329676 0.047619 1.90019 0.824474 1.1437 -2.34797 5.60897 -0.0934358 1.98816 0.00448514 1.10718 2.05408 0.0409188 0.687618 -0.162936 0.0452128 -79.078 -4.13607 -24.9484 -1.5129 -14.0843 29.7651 1.07546 9.6117 0.502828 5.80213 -80.9659 -1.15818 -26.029 -0.931941 -16.4644 71.5714 -0.784562 24.8782 -0.272413 0.0870939 -0.252155 8.9905 66.4529 0.884514 22.2212 0.316716 -3.4965 0.313648 7.5668 2468.17 89.9014 794.986 29.2707 36.0334 28.8918 247.289 805.931 23.4573 263.294 3.86365 11.9625 5.75497 84.197 811.79 2757.77 -0.0445545 -0.0403034 -0.330463 0.670892 -0.199083 0.105698 -0.792146 -0.0866344 -0.299505 0.0275023 -0.112176 -1.73874 -0.211389 -0.664408 0.311375 -0.282739 12.3511 0.277554 4.02534 -0.388075 1.95651 25.2727 -1.25016 8.78637 -0.207061 4.89298 14.2616 -0.00205996 4.84268 0.882536 2.97744 -10.5628 -0.782167 -3.84171 -0.296228 0.232753 -0.294395 -1.50289 -56.2585 -4.56741 -20.5912 -1.59032 6.70245 -1.60279 -8.13644 -346.217 -6.46385 -113.931 -1.29079 6.27168 -1.88047 -37.0367 714.025 -21.4905 245.005 -7.86969 -1.01287 -7.27546 86.4232 -125.2 -505.984 0.70338 -0.670621 2.28103 3.05829 2.44808 -2.33289 12.3625 0.574963 4.09757 0.624485 2.49983 -29.0667 -0.435851 -10.2319 -0.298846 -6.54114 -87.1791 4.61064 -27.9007 4.11742 -14.7857 109.235 5.22925 38.1987 6.15407 24.4033 -179.493 -5.92427 -59.3991 -3.76439 -36.6188 162.961 5.18236 54.169 1.79917 5.69356 1.83136 17.8987 -944.878 -9.53904 -326.879 -3.30918 -6.86807 -3.20293 -117.043 2498.94 -82.9778 812.291 -25.4114 -74.757 -25.2364 257.416 2926.21 98.4023 1008.06 34.6024 115.934 35.8686 358.311 1909.45 3561.33 -0.00686698 -0.0182538 0.0236794 0.0721975 -0.374067 0.160351 -0.117717 0.0369713 -0.0549901 0.0904949 -0.040873 -0.785558 -0.0731089 -0.324424 0.196542 -0.226625 -0.961362 -1.60317 -0.150396 -2.37501 -0.00177224 2.72146 2.7868 0.899047 0.913433 0.545218 27.2356 -0.100536 9.796 0.139773 6.62938 -1.51348 0.31615 -0.640729 0.0905211 0.774485 0.107312 -0.305665 -25.355 -1.57829 -9.80406 -0.594 4.22254 -0.544513 -4.17259 29.2729 32.5856 6.33748 11.5332 48.2685 10.9458 -0.117512 76.9383 52.8641 25.5216 17.2616 17.499 17.5838 8.39361 -17.2965 -112.216 -0.206707 -0.286121 -1.19105 2.02368 2.27202 -1.03776 -3.59148 0.055591 -1.23964 0.105502 -0.795136 -11.9501 -0.487384 -4.54396 -0.0331953 -2.90704 50.7699 0.46072 17.4103 0.227466 10.6073 79.5567 -7.06866 25.0113 -2.23731 16.3753 -154.916 -4.10521 -51.4195 0.450636 -30.1488 -46.8009 0.416699 -16.0124 0.159831 0.829064 0.183067 -5.54789 -374.333 -10.3248 -136.594 -3.48208 -0.825639 -3.49049 -53.3713 -1623.09 -13.9253 -551.831 -5.7874 -9.73554 -3.87768 -190.954 2345.7 -113.965 758.613 -36.7424 -25.2226 -40.749 233.081 -542.103 -2468.13 0.113498 0.0718679 1.0048 0.849019 -0.958459 -1.1362 2.01737 -0.487632 0.6549 0.111195 0.347808 3.08769 -0.193322 0.964513 0.799769 0.495992 -37.8604 -4.83597 -13.2058 0.0308647 -9.02519 32.3285 14.4309 10.7048 9.74072 5.69778 67.2252 13.4284 21.8341 14.2436 12.4099 26.8934 -4.32235 8.82385 -1.49462 1.03399 -1.43375 2.84791 99.4932 -4.14955 31.7959 -1.48342 17.2324 -1.14825 9.69636 1069.92 92.0581 368.775 32.4453 1.34694 31.1404 131.381 923.238 278.584 306.863 95.2067 188.582 94.9991 101.239 318.679 1174.82 -0.242997 -0.302135 -1.54282 1.76697 2.64582 -0.740788 -4.30372 0.0722565 -1.38805 0.0292744 -0.744702 -12.6658 -0.472054 -4.34562 -0.264 -2.56951 63.4972 0.85914 22.4577 0.564818 13.5027 67.7555 -0.686612 21.4116 0.050729 13.0795 -175.355 8.41471 -57.7919 4.71778 -34.4683 -57.1675 0.543387 -18.6961 0.301952 0.115526 0.218513 -6.05411 -398.219 -9.97181 -135.454 -3.16798 -5.67909 -3.33372 -46.9009 -1959.99 -21.7905 -680.803 -6.17923 -16.2427 -7.78349 -245.794 1948.59 8.3394 630.87 -7.12831 17.5793 1.7512 198.448 -674.996 -2884.04 0.00643362 0.0113439 0.0105183 -0.106843 -0.00110609 0.104982 0.110752 -0.128402 0.00637344 -0.184203 0.00544086 0.472754 0.141125 0.155155 -0.284989 0.0595297 -0.46039 1.29165 -0.0711842 1.60055 -0.0780539 -4.08814 2.99858 -0.746065 1.22585 -0.639393 0.0740393 -3.97192 -0.0115848 0.0680748 -0.0598921 1.4299 -1.10288 0.21537 -0.413468 -1.58254 -0.436838 -0.106207 14.7765 2.94523 4.87725 0.921922 -5.93347 0.938637 1.59195 15.1137 -28.2296 3.2484 -8.13884 -34.9945 -7.80036 -0.226289 -117.318 56.1418 -27.4633 22.7494 22.6133 19.9766 -1.18697 16.4101 83.1124 0.202753 0.174626 1.28134 -0.593223 0.608813 -1.28355 3.35095 -0.0447185 1.21549 -0.0755182 0.790999 7.49881 0.0703453 2.80623 -0.220909 1.95005 -56.7105 -1.84726 -19.0654 -0.824466 -11.4704 -21.4172 3.89188 -7.48274 2.68674 -4.27947 -42.7861 -3.21106 -12.2613 -2.06191 -6.938 41.5365 -0.366164 14.6646 -0.127476 -0.587692 -0.121428 5.43404 241.511 1.52088 87.096 0.517642 -4.65162 0.506579 33.421 1882.45 42.4549 631.297 13.8741 20.5609 14.0348 213.026 -579.92 67.512 -199.675 19.6215 45.7553 21.2368 -70.5459 457.656 2056.88 0.61848 -2.44829 -2.68975 5.52066 10.0293 -0.509011 11.1585 1.14064 3.73049 1.37767 2.30485 -103.849 0.984193 -34.5774 0.312105 -20.1675 102.12 6.49796 29.7328 5.80747 13.4853 211.102 32.6707 68.2093 21.6567 44.8633 -685.391 3.33695 -223.314 8.11211 -132.092 150.99 10.4339 50.5698 3.90689 12.6598 3.80574 16.9722 -3303.69 20.0015 -1100.65 6.63805 5.58154 6.63406 -366.488 -2907.82 -129.869 -891.875 -40.1304 -117.192 -40.3851 -248.962 6054.19 659.76 1984.03 242.408 439.666 238.356 633.833 1816.09 -3431.83 0.953346 -1.72304 0.275657 1.90021 3.05054 1.60649 16.7299 1.14006 5.97929 1.30836 3.96263 -72.4645 -0.0834312 -23.1905 -0.579511 -13.758 -11.2198 -0.428404 -2.92765 0.773702 -1.25397 78.0663 10.8943 31.9124 8.36076 22.4458 -198.943 1.93152 -60.7223 -0.668199 -34.0256 220.189 10.3972 77.0319 3.8416 12.0713 3.97511 28.2099 -2285.68 -1.75857 -742.406 -0.542982 -12.9067 -0.58173 -234.519 342.503 9.59017 97.7352 3.20004 -14.8495 3.88059 21.3612 2405.39 237.068 926.777 100.39 182.767 93.5548 395.601 2576 1818.72 -0.0162283 -0.0150733 -0.116659 0.234953 -0.0642817 0.038251 -0.27403 0.0607247 -0.103845 0.172598 -0.052287 -0.65126 -0.0615306 -0.279226 0.31527 -0.14402 4.93558 -0.54843 1.7255 -1.63119 1.07169 8.0493 -3.34351 2.98406 -1.97411 1.75087 4.64396 -1.39763 1.48778 -0.0504463 1.04376 -3.47045 0.511947 -1.26351 0.167587 1.45515 0.187666 -0.493167 -21.1039 -1.33119 -8.381 -0.391445 6.80644 -0.405122 -3.70217 -156.61 11.4393 -53.931 3.84879 34.2262 3.78592 -19.1426 206.822 -56.601 74.266 -19.5903 -33.159 -19.0447 28.2225 -39.068 -174.314 -43 -0.389637 0.0226811 -2.05654 -1.28132 -1.35737 2.50842 -6.90904 -0.0330835 -2.4064 -0.164951 -1.52494 0.97969 -0.0545618 -0.0224435 -0.48368 -0.098707 77.1929 0.67742 24.7541 0.297745 13.4912 -49.3671 1.12725 -18.3357 -1.10212 -11.2982 97.8585 0.101612 31.929 -0.86012 19.0092 -91.8832 -0.38124 -31.5731 -0.157441 -1.56573 -0.096475 -11.181 31.7375 -1.17344 3.0463 -0.519458 -10.4374 -0.533703 -4.09335 -2173.09 -19.4119 -707.149 -6.64053 -12.8723 -3.79794 -224.302 -1426.52 17.5394 -513.628 6.52464 -26.6477 6.69687 -196.757 -1086.18 -3145.58 -0.0342593 -0.0604391 -0.0475947 0.555567 -0.0564635 -0.542288 -0.610741 0.0016957 -0.206709 -0.0581363 -0.121091 -2.53991 -0.515357 -0.838825 -0.647799 -0.478205 1.90752 0.579502 0.541506 0.68464 0.112251 21.1272 -1.33214 7.39068 -1.25694 4.77532 3.79673 8.62269 0.58573 5.08259 0.125313 -8.16578 0.000624739 -2.7576 0.0210267 -0.53895 0.039003 -0.941432 -80.0537 -10.8541 -26.5398 -3.6809 -13.6419 -3.69359 -8.74411 -57.3378 -11.8042 -17.2341 -3.89505 -13.8865 -4.54111 -4.47743 602.573 -20.2146 208.307 -10.247 -20.1102 -7.78426 74.5536 -97.0478 -471.447 -0.529568 0.171941 -2.60271 -2.20587 -1.25992 2.88948 -9.61502 -0.417692 -3.10727 -0.290908 -1.92812 7.41985 -0.108978 2.49656 -0.0474057 1.37595 92.2209 -5.02981 31.8543 -2.9908 17.3615 -84.7765 1.39433 -25.7528 -1.49989 -14.8104 90.9241 -3.46707 31.448 -2.21876 19.227 -130.93 -3.99258 -42.7716 -1.2586 -2.79789 -1.27968 -13.6851 240.144 -2.32581 80.5655 -0.802866 -0.97937 -0.742585 27.1561 -2450.72 74.9017 -837.292 29.4895 44.1406 26.6909 -292.48 -2443.61 18.2208 -767.25 8.78981 -38.3797 8.36724 -224.321 -1584.81 -3864.81 -0.00931991 -0.0279088 0.138778 0.270315 -2.39561 1.14461 -0.15564 -0.0184917 -0.0522983 -0.0438013 -0.0314614 -1.19898 -0.112792 -0.437543 -0.246611 -0.280212 -6.02352 0.162323 -2.28212 0.205597 -1.47415 9.80333 0.128962 3.33771 -0.555697 2.26259 164.7 -1.03092 54.4431 -0.789908 33.8941 -1.94937 -0.154758 -0.653592 -0.0506192 -0.367764 -0.049017 -0.221581 -38.6319 -2.42444 -13.6958 -0.78546 -5.3134 -0.808934 -5.13245 196.084 -3.37078 71.3865 -1.04961 -4.25153 -1.31924 27.7434 266.648 2.99499 90.4524 0.387548 -9.45494 0.769323 30.6775 -21.7027 -155.407 -0.448135 -0.062226 -2.63169 -1.30762 -0.108822 2.49416 -7.62437 0.0169968 -2.70664 -0.219117 -1.72524 -2.68416 -0.114371 -1.49562 -0.568952 -1.18164 109.52 4.13246 34.2416 1.54242 18.8831 -47.2075 4.18261 -16.6704 1.83993 -10.2369 7.70388 1.37484 2.0208 -0.266817 1.00064 -97.2883 0.130621 -33.8522 0.0618034 -1.93051 0.0456024 -12.2349 -86.8371 -2.46933 -41.9151 -0.873451 -12.2941 -0.930479 -22.5714 -3418.31 -91.3038 -1094.56 -28.8789 -38.4004 -28.5959 -336.33 -1278.21 69.0857 -443.33 24.4605 28.6353 23.6893 -159.055 -1103.48 -3740.87 -0.0814902 -0.0573504 -0.721889 -0.549585 0.781476 0.758162 -1.44884 -0.315499 -0.449788 -0.153816 -0.2238 -2.47417 -0.91491 -0.810903 -0.398371 -0.424938 26.9807 -0.993156 9.52068 -1.31085 6.45344 -20.703 -7.55904 -7.89914 -6.24191 -4.82942 -55.9822 -8.76641 -18.7581 -5.09309 -10.9103 -19.3194 -2.82665 -6.15525 -1.03883 -1.38883 -0.971656 -1.8407 -80.054 -19.746 -26.3988 -6.82949 -8.61319 -6.66614 -8.58944 -756.304 15.7699 -262.473 5.04246 22.3547 5.4279 -94.1399 -584.918 -144.06 -213.917 -47.7675 -119.933 -46.9356 -84.0478 -228.99 -869.654 -0.717675 0.685681 -2.33289 -3.13519 -2.41041 2.347 -12.6138 -0.688465 -4.24564 -0.50893 -2.77033 29.7194 0.344837 9.68667 0.672508 5.62707 89.1613 -6.14883 30.0692 -4.22669 16.1489 -111.981 -5.30066 -39.2222 -5.7823 -25.0245 176.73 6.40299 58.6901 3.87072 36.0449 -166.273 -6.18244 -55.8394 -2.19818 -4.68226 -2.14775 -18.8732 966.097 7.56874 317.425 2.51698 14.9747 2.55738 102.537 -2555.76 112.255 -860.078 36.3109 76.7558 36.3278 -292.604 -2999.79 -99.8038 -1034.53 -35.5927 -109.447 -36.5289 -368.185 -1948.26 -3628.93 -0.0473227 -0.08155 -0.0924144 0.823395 0.0164637 -0.775328 -0.81123 -0.0807683 -0.307771 -0.0814823 -0.180442 -3.50952 -0.244469 -1.30256 -0.310823 -0.73349 3.75195 0.655303 1.47246 0.176068 0.895167 31.0376 0.136781 10.6883 -0.585239 6.55791 -1.19871 -4.25443 0.199068 -5.21033 0.186269 -10.4299 -0.697389 -3.80534 -0.238933 -0.706474 -0.250591 -1.49626 -113.275 -5.28347 -40.641 -1.81868 -6.71759 -1.87166 -15.5231 -114.244 -13.466 -42.7088 -4.22998 -3.7957 -4.09833 -16.9954 877.463 6.45893 299.264 0.218443 -7.79984 1.33825 104.458 -119.196 -633.438 0.172169 0.246651 0.84737 -1.86426 -0.0663664 0.190227 2.9914 -0.0977874 0.884451 0.00146061 0.366883 10.3016 0.378865 3.02155 0.0503431 1.48526 -36.1201 -1.89 -11.346 -1.91216 -6.04969 -73.2893 11.1509 -26.0634 4.62424 -17.0112 4.52514 1.99 1.79486 -0.405823 0.141731 38.9812 -0.794343 12.0507 -0.290513 0.0855475 -0.29611 3.36558 322.693 8.03833 99.0481 2.77592 1.16547 2.59899 27.4631 1154.74 43.2028 370.422 14.1449 44.2311 14.3052 113.777 -2160.91 196.175 -758.26 69.907 73.6185 69.1455 -277.328 451.526 2082.02 0.0155511 0.0139033 0.112561 -0.21201 0.0655428 -0.0449855 0.276414 -0.0676215 0.102336 -0.191975 0.0535525 0.597334 -0.214537 0.246007 -0.714644 0.164074 -4.24124 0.0254448 -1.36295 0.339633 -0.648703 -8.0728 -0.053679 -2.57216 -0.14939 -1.10305 -4.5971 -1.86728 -1.65457 -0.373493 -0.787309 3.68484 -0.599413 1.32103 -0.205125 -1.69986 -0.218326 0.510321 19.2476 -4.60797 7.42748 -1.55749 -15.3417 -1.61221 3.17282 119.856 -0.372982 39.1183 -0.0145225 -6.18257 0.0557706 12.5454 -230.543 -1.98033 -74.7052 -2.68689 -3.62613 -1.25318 -23.2858 43.6642 174.734 0.22911 0.295629 1.32904 -1.81198 -1.47977 0.514077 4.05777 -0.0292532 1.09632 0.0480995 0.524141 12.393 0.359489 3.60498 0.220683 1.82084 -54.6987 -0.475079 -19.107 -0.822147 -11.4082 -69.4813 2.9803 -22.3339 1.84028 -14.0996 98.0735 3.38331 33.2205 0.397743 19.6656 53.9004 -0.168084 15.7466 -0.170817 0.561446 -0.124312 3.77403 389.645 7.61073 118.975 2.56198 4.76801 2.54078 32.062 1688.41 13.3175 581.553 4.46251 20.898 5.36774 206.923 -1998.23 35.0893 -654.166 19.2407 18.2537 11.4322 -210.491 636.421 2754.6 0.012701 0.0350545 -0.0525515 -0.0982118 0.632754 -0.273823 0.218641 0.0375659 0.0759913 0.0377847 0.0428031 1.4609 -0.461916 0.512928 -0.391197 0.314105 2.30021 -0.395423 0.943732 -0.91627 0.733001 -3.75787 2.62141 -1.34226 1.2336 -0.989385 -42.3553 0.119448 -13.4073 0.0756823 -7.93205 2.82285 0.327885 0.970953 0.146331 0.331037 0.145183 0.350815 45.6621 -9.61113 15.769 -3.09334 -8.13615 -3.20505 5.61654 -75.5112 8.46194 -29.1 1.88459 19.8828 2.54742 -12.3856 -107.841 49.025 -37.8038 19.8637 22.8294 18.9773 -13.8598 32.396 203.164 0.339954 0.276886 2.33896 -0.492115 -2.31493 -0.759158 5.61851 -0.00797855 1.83861 0.149558 1.06085 11.8901 0.130748 3.84749 0.625386 2.09703 -103.519 -2.32167 -33.9478 -1.39904 -20.2978 -17.7669 -0.990166 -5.72227 0.489677 -4.20508 162.689 -3.18742 56.538 0.214489 34.07 69.6439 -0.0602758 22.9402 -0.0348899 1.29686 -0.0244747 7.46565 382.938 2.82395 125.172 0.955001 13.5728 1.00087 40.065 3436.21 54.2545 1133.47 17.4868 35.1874 17.8825 370.047 -481.079 -20.1491 -156.886 -5.14985 6.56266 -6.75872 -50.0791 767.349 3402.11 -0.173732 -0.874742 -5.11327 -8.98186 -6.8804 13.0103 -3.13444 -0.0193185 -0.176065 -0.133077 0.481103 -37.1038 1.40608 -12.1417 0.766766 -6.83852 194.131 -9.77715 62.2731 -9.91243 35.269 -343.454 21.0131 -107.467 10.2977 -63.2677 470.199 3.67083 155.575 9.14849 93.5287 -42.4133 -0.214797 -6.34035 0.283956 -1.26564 0.48579 3.30436 -1180.37 29.5092 -388.744 9.75993 15.8911 9.72713 -126.608 -5527.83 173.212 -1804.63 65.8529 174.96 65.6505 -579.041 -9849.9 344.62 -3160.88 144.285 155.226 142.399 -966.345 -510.143 -4429.26 1.28572 -2.36014 0.452622 2.74107 2.96095 2.62502 22.5626 1.76864 7.46543 1.6514 4.92837 -99.2584 -0.130429 -32.5586 -0.848067 -19.4166 -18.4227 0.258474 -6.31069 0.21985 -3.21531 112.611 15.785 44.4643 11.5589 32.1834 -193.101 1.83231 -53.3919 0.139477 -28.6925 296.956 16.05 98.6371 5.83879 15.2875 5.83695 32.6094 -3130.82 -2.74838 -1033.6 -0.87187 -18.8204 -0.893863 -338.136 562.382 -3.82894 191.078 -1.98103 -3.00263 -1.67091 66.1361 3469.79 343.407 1304.64 147.829 253.34 138.382 539.708 3474.11 2335.03 0.0284674 0.0264425 0.205686 -0.41406 0.112087 -0.0653014 0.4807 -0.0454049 0.18504 -0.0356818 0.0855491 1.14248 -0.300518 0.487015 -0.461423 0.216074 -8.70211 0.020709 -2.84943 -0.592681 -1.57361 -14.1854 -2.15019 -4.99491 -1.83922 -2.80647 -8.09762 1.03358 -2.73045 0.890843 -1.8034 6.08782 -0.382037 2.24072 -0.126007 -0.297598 -0.129004 0.893895 37.0219 -6.48875 14.6415 -2.14896 -9.96051 -2.26272 6.46323 276.125 -0.152131 91.008 -0.19378 13.031 -0.0116396 29.6497 -364.485 -38.0163 -126.359 -12.8017 -32.6625 -12.3042 -45.2998 68.5325 305.782 -44 0.0174024 0.0412 -0.144942 -0.419319 2.84762 -1.24522 0.30858 0.0644779 0.0748974 0.0236818 0.035801 1.7796 0.24561 0.440577 0.0838625 0.185732 5.44044 -1.0097 2.05014 -0.0175817 1.11759 -16.1556 0.00380482 -5.97516 1.80949 -3.43458 -205.297 0.537634 -66.9304 -0.202837 -39.9499 4.1038 0.575588 1.1213 0.197693 0.214576 0.183426 0.204892 57.6509 5.31339 15.9292 1.81196 1.82694 1.75262 3.0754 -153.156 18.4776 -55.5725 6.0888 -0.183422 7.01239 -21.4366 -466.834 -1.29334 -167.6 0.830434 33.0856 0.105878 -64.3833 48.5123 283.817 0.144884 0.170329 0.850959 -1.09666 0.749116 -0.77963 2.58285 -0.198553 0.979344 -0.232542 0.704321 7.15798 -0.119494 3.10973 -0.316916 2.35911 -34.1051 -2.00399 -11.7122 -0.985628 -6.72238 -41.7041 2.90683 -12.5629 1.49131 -7.16641 -50.3721 -4.82109 -15.3679 -2.72638 -8.55027 34.5334 -1.70853 12.5994 -0.547256 -1.98501 -0.563742 4.85241 225.607 -2.43958 90.4643 -0.939925 -6.5739 -1.00683 40.2533 1025.16 43.5815 348.821 14.8693 22.7346 14.8084 121.009 -1189.45 45.1745 -372.667 13.4163 20.8758 13.4652 -107.243 410.419 1709.06 -0.000523924 -0.00123278 0.000833729 0.0102817 -0.0405544 0.0176209 -0.00951254 0.147431 -0.00996474 0.15299 -0.0165377 -0.0531988 0.291513 -0.0300329 0.353369 -0.0546293 -0.0295412 -2.78186 0.0671817 -2.03348 0.0838698 0.395147 2.72623 0.194545 3.25343 0.0866476 2.92668 -0.0840649 0.754962 -0.0284945 0.558049 -0.129535 1.33821 -0.10487 0.429258 1.38871 0.446444 -0.0759155 -1.72178 6.2897 -0.839429 2.05172 7.62423 2.11149 -0.461116 0.785043 49.2889 -1.10278 16.91 36.0286 16.8037 -1.27731 11.3898 52.4274 5.00797 18.5743 62.5627 17.8284 2.47187 -1.56792 -8.81289 -0.0922141 -0.163361 -0.172581 1.67693 -1.46634 -0.153524 -1.53996 0.0521114 -0.45872 0.104433 -0.259576 -7.01812 0.0524604 -1.98308 0.275987 -1.03324 7.4907 -0.363497 3.09961 -0.907003 1.90768 60.8161 -1.78575 21.4023 -0.557936 14.5684 100.812 -0.380126 33.5868 -0.715845 21.7505 -19.2877 0.431621 -5.9764 0.137954 0.851943 0.128965 -1.69262 -226.128 1.11732 -67.7509 0.333822 5.834 0.320235 -17.4545 -243.845 7.69964 -94.4523 2.19924 19.4222 2.60825 -40.1881 1654.18 -28.3086 573.759 -10.5383 -6.26082 -9.7125 206.809 -214.733 -1199.85 0.0197064 0.0333729 0.0371959 -0.351968 0.0449883 0.321898 0.335275 -0.031783 0.114318 -0.0512622 0.0643615 1.43956 0.165506 0.449265 -0.000278296 0.249473 -1.54794 1.62107 -0.67643 1.66 -0.356864 -12.7067 2.13841 -4.40008 1.68609 -2.72645 -3.18487 11.3176 -1.50503 5.39206 -1.07289 4.27817 -0.269756 1.44861 -0.0951965 -0.433151 -0.088698 0.498396 46.5722 3.57099 14.8693 1.23512 0.00637782 1.20301 4.52525 48.314 -33.656 19.4751 -11.374 -34.452 -10.4982 8.64946 -344.052 36.8738 -117.759 12.4241 29.2035 12.0505 -41.3031 48.5246 260.134 0.464321 -0.309318 1.78498 1.93669 2.26836 -2.34126 8.25528 -0.380548 3.16508 -0.195394 2.22401 -13.3444 -0.180615 -3.78577 -0.218114 -1.79199 -66.7139 -1.15113 -21.165 0.140834 -11.6532 72.9556 7.48079 25.1433 4.87243 14.7984 -162.497 0.315464 -53.6355 0.124692 -32.1684 110.08 -3.25767 40.4256 -1.23214 -1.61471 -1.12002 16.0073 -431.77 -3.95444 -129.702 -1.1704 -4.81312 -1.34316 -33.882 1870.08 28.4097 604.597 5.5081 2.66428 8.6831 188.773 2061.2 146.838 703.109 52.239 100.108 51.7506 245.22 1304.76 2786.57 -0.0282679 -0.0167695 -0.212959 0.248595 -0.184129 0.174721 -0.496832 0.108698 -0.125007 0.244679 -0.0701095 -0.72684 0.19352 -0.22714 0.7752 -0.238414 8.13911 -0.33495 3.05242 -0.676601 1.83381 8.87922 -2.88382 2.35035 -1.74526 1.12754 13.5003 4.32453 4.40167 2.2374 2.62511 -6.54918 0.950019 -1.82837 0.316794 2.14196 0.34657 -0.382469 -23.6275 4.19154 -7.55156 1.35069 16.7899 1.47234 -2.31759 -233.303 5.92184 -84.3895 2.1476 12.5631 1.82256 -32.4827 237.859 -51.094 68.4633 -16.8626 -30.6782 -17.7018 15.5926 -76.7382 -289.471 -0.314523 -0.250607 -2.01509 0.455474 0.824145 1.08355 -5.39171 0.0270836 -1.55495 -0.0352566 -0.84757 -10.7849 0.116891 -2.92706 -0.129104 -1.4324 81.8107 -0.978199 28.5048 -1.31277 17.3937 17.1689 3.2088 6.05185 2.69392 3.83345 -60.0054 -2.88337 -19.0422 -3.01012 -10.0842 -69.3206 0.198221 -21.0865 0.0980034 -0.355818 0.0799449 -5.63762 -348.099 2.44432 -101.743 0.929645 -2.86841 0.871018 -24.1673 -2491.09 16.2883 -858.142 8.36032 21.8169 5.98849 -305.088 485.382 62.6241 168.171 21.6862 52.56 20.5998 60.3917 -792.219 -3288.73 0.0267123 0.0461895 0.0424059 -0.452207 0.0596377 0.427232 0.46412 -0.0398984 0.132028 -0.0847631 0.068121 1.92915 0.588109 0.595966 0.142817 0.355472 -1.8076 0.749526 -0.586365 1.30073 -0.239743 -17.7775 3.2846 -5.63692 2.45996 -3.61906 -4.06635 -4.57068 -0.949826 -1.7731 -0.348369 6.04798 -0.338052 1.82455 -0.148213 -0.725066 -0.13924 0.482018 60.4297 12.3052 19.1777 4.1123 3.00382 3.94221 5.77094 57.788 -15.8285 18.9331 -5.02315 -27.5485 -4.58055 6.07606 -524.164 58.9817 -170.46 21.0449 44.163 19.7198 -53.9504 70.0548 347.997 0.32372 0.0598541 1.83115 0.742857 1.13872 -2.21794 5.75396 -0.24674 2.14077 -0.185915 1.44332 2.57154 -0.0702251 1.44386 -0.26647 1.43272 -68.9967 -3.01914 -21.6973 -1.53282 -11.1288 28.2861 1.54756 10.2399 -0.687932 7.05409 -79.8686 0.956732 -25.9535 0.835562 -14.9766 76.7055 -2.16043 27.5925 -0.707303 -1.52174 -0.730882 10.5474 82.8614 -1.50578 40.2415 -0.505317 -5.68087 -0.52192 21.6962 1949.82 58.6104 627.425 19.7665 32.3922 18.621 195.159 807.795 32.8215 285.125 6.84905 -10.3575 8.74337 105.187 908.936 2858.35 -0.00219812 -0.0020209 -0.0159915 0.0344706 -0.0101639 0.00499414 -0.038931 0.213866 -0.0278542 0.303992 -0.0512417 -0.0847179 -0.00696036 0.0069264 0.45612 -0.0181166 0.658154 -0.605542 0.251521 -1.14466 0.312604 1.3218 -4.8463 0.83553 -2.59558 0.677307 0.673625 7.52458 0.0160371 3.07958 -0.0282919 -0.51713 1.89302 -0.304595 0.612433 2.6907 0.654561 -0.190576 -2.66358 -0.14641 -0.151588 0.00624947 9.55949 0.0807278 0.437997 -20.3155 12.4184 -7.44231 4.04151 23.5072 4.02604 -2.93834 38.0138 -92.4977 20.3181 -32.5155 -49.4406 -32.7471 12.0394 -6.10594 -23.7475 -0.203019 -0.288992 -1.11307 2.13415 2.14845 -1.2578 -3.49487 0.257612 -1.13192 0.159986 -0.66883 -12.0437 -0.03716 -3.89499 0.113504 -2.24675 48.7197 1.7729 16.645 0.819159 10.047 81.6589 -5.79716 26.6336 -2.49226 17.4941 -143.813 -1.00003 -47.6425 1.9376 -28.3199 -45.1219 2.14469 -14.8078 0.770113 1.28411 0.737244 -4.76341 -376.441 -0.89003 -123.049 -0.245778 2.23819 -0.242318 -39.3154 -1599.37 -42.8676 -543.176 -15.3164 -21.5288 -13.7668 -187.334 2343.38 -86.4282 773.005 -31.1862 -30.9205 -29.4494 251.209 -517.835 -2409.73 0.114031 0.0834053 1.00926 0.673799 -1.19811 -0.972131 1.88461 -0.00693332 0.647435 0.132062 0.389199 3.5816 0.688082 1.25631 0.66153 0.769216 -44.6683 -3.73427 -15.0296 0.389476 -9.23245 24.3262 10.6415 8.87075 12.1262 5.18513 84.2004 -5.17231 27.702 2.06584 15.899 23.3606 -0.0553972 7.94861 -0.0291324 1.11176 -0.0285795 2.75936 115.351 14.7788 39.7951 4.91898 14.2475 4.93608 14.1738 1482.72 83.8786 497.525 28.4566 -6.79462 27.8353 167.896 658.689 195.21 233.505 66.7279 222.013 64.3823 87.0883 257.391 1113.39 1.13773 -2.06846 0.366644 2.33532 3.09493 2.15767 20.5267 0.235033 7.86205 0.719557 5.21694 -87.7376 1.74406 -28.7911 0.877336 -16.9369 -13.9201 -2.12214 -4.52153 -0.837407 -2.32905 89.2994 10.3466 35.5186 8.65836 25.2015 -211.505 2.17848 -71.3015 2.6792 -43.0155 277.755 2.38561 102.043 0.904941 6.91786 1.04161 40.5577 -2791.16 36.2522 -920.948 12.1837 17.7302 12.0544 -300.814 396.37 41.1731 130.468 13.3518 16.8437 12.7756 41.6953 2561.01 212.676 966.704 85.9221 176.373 82.8985 401.103 3340.81 2093.02 0.908034 -2.30117 -1.1003 4.49459 9.81295 -1.52997 15.9347 1.55079 5.95572 1.59705 4.2692 -96.7782 -0.0540992 -30.7237 -1.02658 -17.5411 44.7847 -3.53796 14.4633 -3.3116 7.90484 184.651 4.0344 70.0594 9.70569 48.6333 -639.959 4.71112 -198.17 5.41724 -114.876 209.724 13.9823 75.6574 4.96364 14.5763 5.2151 29.0561 -3052.59 -1.14318 -986.292 -0.345125 -22.5496 -0.345327 -308.612 -1367.12 68.5219 -446.639 24.9597 63.8173 20.717 -142.421 5689.48 114.291 2080.71 62.2629 225.446 57.9639 823.489 2453.57 -404.755 -0.699724 0.365247 -3.34911 -3.43382 -0.46373 3.24983 -11.8155 -0.140708 -3.99192 -0.219393 -2.45704 15.781 0.0777736 5.94417 0.0319362 4.07325 141.693 -4.25497 46.0055 -5.20381 25.7163 -117.64 -3.115 -39.9203 -1.78685 -24.1562 33.5017 -3.2671 11.9373 -0.841528 9.92766 -149.637 -1.22035 -50.3794 -0.427809 -1.94237 -0.438656 -17.1209 511.379 1.72693 185.328 0.580838 0.796169 0.635352 71.8809 -4496.05 85.3534 -1473.59 28.0611 102.046 26.4767 -474.42 -3022.69 -63.1811 -1022.16 -18.2809 -40.2062 -21.192 -349.657 -1684.52 -4389.33 -45 -0.0088186 -0.0188222 0.0463486 0.189082 -1.01122 0.390591 -0.156371 0.0337787 -0.0616485 0.0963643 -0.0390563 -0.813007 -0.0530021 -0.322192 0.222387 -0.232957 -1.73971 -1.38037 -0.271394 -2.24163 -0.108955 7.285 2.05685 2.40169 0.879853 1.66836 72.9027 -0.662146 26.671 0.491983 17.2546 -2.07958 0.297491 -0.778289 0.093019 0.852027 0.101583 -0.318024 -26.3378 -1.14878 -9.88864 -0.424345 4.79569 -0.41134 -4.04318 48.9753 26.0572 10.5603 9.07981 42.2342 8.4777 -0.373987 210.508 40.2396 69.9373 13.5173 17.7488 13.8682 22.8504 -24.5834 -136.843 0.271292 0.309245 1.78942 -1.50461 -2.73433 0.453226 4.83634 -0.178825 1.58906 -0.286007 0.923601 12.9958 -0.558511 4.37238 -0.506503 2.83982 -71.7171 -2.07929 -24.5211 -1.58386 -14.2345 -57.2178 -4.75748 -19.0694 -2.32762 -11.5184 183.862 -8.49348 60.6613 -5.68153 36.257 64.6632 -1.47922 21.4106 -0.562713 -2.385 -0.487504 7.02949 409.605 -11.6062 137.484 -3.74305 -10.4881 -3.83276 46.6059 2155.73 48.8656 731.353 18.9199 38.0127 17.838 252.43 -1631.92 -104.311 -546.153 -36.5637 -54.5204 -36.2029 -182.91 768.502 3167.82 -0.0768117 -0.130972 -0.16455 1.35817 0.0481927 -1.24096 -1.39462 -0.027931 -0.456369 -0.0151942 -0.259153 -5.65187 -0.134097 -1.83712 -0.00895367 -1.04446 5.83043 0.63112 1.92864 0.380196 0.507427 52.1974 -1.31655 16.7568 -1.49917 10.1903 -3.4779 -0.601716 -1.73603 -1.65572 -1.30812 -18.9909 -0.282673 -6.25534 -0.0810327 -0.160704 -0.0977908 -2.03133 -182.923 -2.91285 -59.9755 -0.950134 -0.226317 -0.981552 -19.3082 -154.941 -12.0794 -51.4249 -3.99821 -7.2949 -3.88627 -17.0503 1504.55 -20.0206 489.708 -7.32768 -22.9233 -6.01886 155.436 -229.87 -1115.06 0.0935494 0.165183 0.193731 -1.68522 1.15566 0.322422 1.56225 -0.0532281 0.520313 -0.135469 0.362623 7.0964 -0.0933231 2.39084 -0.534741 1.66309 -8.40868 -0.113781 -2.7685 0.0394845 -1.60522 -61.117 3.01574 -21.6843 1.06761 -14.7198 -79.4523 -0.228851 -25.7563 -1.70372 -16.8067 19.567 -0.440895 6.52177 -0.1376 -1.1108 -0.134088 2.1743 228.65 -1.99496 76.7902 -0.63117 -11.3911 -0.640768 25.9903 273.728 2.6814 90.598 0.637489 -0.563253 0.93303 29.6537 -1662.37 50.5921 -579.793 18.1904 15.4837 17.2391 -210.931 217.843 1215.6 0.00840217 0.0234622 -0.0372783 -0.0283038 0.257249 -0.104218 0.142951 -0.0386678 0.0473195 -0.105658 0.029688 1.01206 -0.0633236 0.328373 -0.422124 0.19614 1.55136 0.818571 0.501562 1.36528 0.305281 -1.02182 -2.32659 -0.346639 -1.20778 -0.214457 -18.2115 0.165313 -5.67575 -0.055577 -3.34118 1.82408 -0.328677 0.605542 -0.108534 -0.897563 -0.111205 0.200812 32.7418 -1.36477 10.7238 -0.465347 -9.09558 -0.479446 3.45398 -48.4209 -17.108 -15.8484 -6.35389 -28.4979 -5.81489 -5.09844 -27.6673 -42.136 -9.33975 -14.6978 -21.9007 -14.5336 -3.18667 20.6894 139.734 -0.596364 0.394403 -2.31277 -2.5673 -2.10784 2.57921 -10.6029 -0.0145601 -3.63025 -0.239275 -2.30241 17.015 -0.188923 5.6777 -0.251843 3.61659 86.44 -2.80188 28.9265 -3.06861 16.1398 -96.711 -8.06134 -34.1106 -6.41992 -19.9503 150.998 0.337586 50.9542 0.0369795 31.3326 -141.384 -0.290319 -48.0555 0.0972575 -2.28411 -0.0397902 -16.6563 550.537 -4.00063 183.726 -1.39109 -5.29439 -1.32081 61.2816 -2423.03 43.4226 -811.459 18.3402 50.4826 15.3154 -271.923 -2732.35 -159.706 -946.749 -58.3737 -131.969 -55.6626 -339.65 -1675.8 -3588.83 0.0623698 0.0384194 0.468216 -0.545642 0.382016 -0.360448 1.0962 -0.127121 0.334838 -0.207292 0.0914346 1.66521 -0.285679 0.370193 -0.679432 -0.0673121 -17.8949 0.751678 -5.81945 0.917076 -3.35811 -19.489 0.171059 -6.46749 -0.0596672 -3.77055 -28.0093 6.62507 -9.74035 4.00598 -6.40986 14.45 -1.10563 4.5528 -0.402919 -1.80343 -0.359226 1.34062 54.1314 -6.18573 14.046 -2.17818 -14.7019 -1.95903 1.95706 512.946 -13.3113 168.501 -4.55914 -16.7192 -4.13759 54.6482 -522.077 2.16034 -173.642 1.25997 -2.1414 1.29481 -57.5932 169.314 643.435 -0.228478 -0.180833 -1.44049 0.459902 -0.514361 1.39213 -3.91668 0.0275744 -1.37449 -0.0319043 -0.888816 -7.78221 -0.106675 -3.03308 -0.215066 -2.13889 58.4825 -0.715353 20.9898 -1.17093 12.8854 17.3358 -3.81348 5.28978 -2.79652 2.90411 37.4502 -2.13421 12.5487 -1.60657 8.03345 -50.3563 0.211707 -17.4172 0.0647145 -0.312415 0.0639395 -6.20106 -251.182 -2.34654 -93.2332 -0.900678 -4.69295 -0.785903 -37.3033 -1780.75 11.9703 -625.891 5.74003 20.3154 4.97316 -230.222 490.1 -69.7061 154.334 -20.1433 -50.9026 -22.1935 45.4269 -575.489 -2385.19 0.00325039 0.00563313 0.00542095 -0.0552556 0.00428549 0.0526919 0.0564748 0.127759 0.0101655 0.128619 0.0191737 0.235274 -0.224693 0.106536 -0.131993 0.0898913 -0.231074 -2.18223 -0.0645014 -2.61765 -0.0826731 -2.17226 -2.48308 -0.0898224 -1.32146 -0.0173526 -0.292203 -0.144525 -0.00182423 -1.95614 0.170292 0.735927 1.11094 0.17076 0.361287 1.11874 0.395184 0.0091437 7.36983 -4.68937 3.04581 -1.38711 -2.7538 -1.42551 1.38926 7.38732 46.5287 2.19745 15.8699 55.8123 15.327 0.534757 -64.0481 -49.4905 -9.05535 -17.4289 -26.4873 -15.3695 5.1977 8.52437 42.3849 0.529389 0.0337462 3.32485 1.99249 -1.35948 -2.79106 9.40964 -0.333361 3.40787 -0.447178 2.20491 1.44985 -0.135247 0.296973 -0.45382 -0.0424836 -125.279 -3.10066 -38.6583 -2.79534 -19.989 75.8689 -4.94211 25.2736 -4.82374 14.6201 95.3524 -2.38473 30.534 -3.40938 17.3975 125.439 -2.90966 44.2963 -1.05019 -3.76071 -0.971814 16.4376 46.718 -2.90377 11.5806 -0.97618 -9.72439 -0.908238 1.15319 3540.32 61.5582 1125.32 19.599 59.0444 17.8389 340.034 2166.67 -85.0848 723.033 -31.0531 -84.4891 -30.2903 240.709 1486.41 4456.72 -0.00201163 -0.00148942 -0.0179538 -0.0128133 0.0205396 0.0181558 -0.0356279 0.256449 0.00181566 -0.155501 0.0342728 -0.0624379 -1.45682 0.252813 -1.16263 0.208673 0.738916 2.38629 0.691011 -1.27838 0.57284 -0.491335 -26.4943 0.978233 -15.3329 0.595235 -1.36128 -18.7891 1.05175 -12.1246 0.658418 -0.473255 2.27018 -0.036938 0.828379 -1.37823 0.802467 0.054889 -1.96309 -30.5359 5.08035 -9.92937 -24.37 -10.0967 5.60418 -22.8084 -49.1536 -16.7644 -17.4816 26.2531 -17.0395 -11.7797 -14.1304 -508.125 17.1576 -178.573 -294.095 -170.924 22.8351 -5.58789 -20.5491 0.201879 0.289768 1.07412 -2.1493 -1.87224 1.20457 3.47525 -0.242984 1.23461 -0.212578 0.782035 12.076 0.0196475 4.45726 -0.451424 2.86901 -47.0148 -2.55577 -15.6435 -1.39189 -9.23821 -82.2386 4.84762 -26.618 2.04188 -17.0607 125.324 -0.65631 43.3966 -2.09845 26.7732 44.8686 -2.01919 15.6633 -0.709653 -1.73731 -0.69613 5.66045 377.451 0.525425 134.878 0.13576 -9.27926 0.0861107 51.1318 1543.4 59.8587 514.996 20.2699 33.9372 19.7659 171.479 -2360.02 68.0881 -774.577 26.1554 22.1851 23.6399 -249.055 514.927 2403.61 0.0103316 0.00885964 0.0773276 -0.158173 0.0583248 -0.0324354 0.170753 -0.0422337 0.0677034 -0.29021 0.0697092 0.380451 -0.00110269 0.144498 -1.20321 0.209204 -3.42241 0.235632 -1.15021 1.08654 -0.741275 -5.71053 3.77967 -2.23241 1.39067 -1.20127 -4.09895 -2.38218 -1.10452 -1.6845 -0.553908 2.11656 -0.348831 0.794905 -0.11213 -2.39634 -0.121763 0.323446 12.253 -0.0231434 4.4644 -0.00332613 -25.8294 -0.0498083 1.73839 113.604 -5.11925 38.0899 -1.69263 -23.9047 -1.54107 12.8289 -154.626 67.4977 -57.523 20.9505 24.372 22.1838 -23.0139 23.3206 104.698 -0.953346 1.72304 -0.275657 -1.90021 -3.05054 -1.60649 -17.2001 -0.421182 -6.17732 -0.929744 -4.03372 73.0858 -1.66938 24.6003 -1.16521 14.5685 10.4656 1.01496 4.60768 -0.0748547 2.91534 -72.6616 -8.25429 -28.9562 -7.06564 -20.3075 208.47 -1.85368 69.5974 -2.40074 42.0585 -232.741 -4.02183 -81.802 -1.40992 -8.74477 -1.5506 -30.2203 2325.05 -34.7915 780.242 -11.5919 -23.982 -11.5645 263.605 -298.006 -19.935 -121.027 -7.05097 0.708876 -6.64189 -55.1236 -2083.86 -169.904 -787.648 -66.0517 -143.903 -64.5222 -327.889 -2799.39 -1789.04 -1.14192 2.85673 0.696943 -8.45996 -12.6505 2.85593 -20.039 -1.5874 -7.06247 -1.92899 -4.86264 120.143 0.152801 39.1239 0.760001 23.4512 -28.3671 -2.02837 -13.7742 -2.19225 -10.9384 -347.56 0.0591878 -123.218 -4.33441 -81.8004 825.012 -4.04579 261.186 4.44082 153.457 -263.742 -14.4003 -91.3955 -4.86536 -17.6339 -5.22865 -32.9304 3789.58 3.22003 1245.07 1.0612 17.1763 1.11059 402.786 865.95 43.4833 376.785 27.0419 46.8804 14.1668 185.931 -10709.1 -57.9219 -3738.71 -19.9285 -138.12 -24.906 -1354.98 -3085.53 388.757 -0.456549 0.197091 -2.0338 -1.85277 -1.92676 2.57853 -7.70927 -0.0399701 -2.80389 -0.17069 -1.83281 8.5156 -0.052161 2.43253 -0.191613 1.32589 86.0455 -1.25831 28.2133 -2.85415 15.7121 -63.4745 -4.27667 -21.2666 -3.47346 -13.1162 139.197 -0.149261 46.6694 0.765153 28.8482 -97.6339 -0.358578 -34.5536 -0.143059 -1.49988 -0.166367 -12.8592 275.946 -1.1016 83.2625 -0.346294 -4.08212 -0.372293 21.969 -2730.3 23.7908 -900.69 7.04233 55.4971 6.69676 -294.019 -1630.94 -78.5575 -546.844 -25.5668 -64.6778 -26.0369 -183.796 -1099.1 -2990.87 -46 -0.0168656 -0.0387225 0.12662 0.392164 -2.5386 1.08119 -0.299061 -0.0451691 -0.110142 -0.0283478 -0.0809063 -1.67258 -0.0792865 -0.602175 0.0413216 -0.450682 -4.75272 1.14052 -1.60307 0.97412 -1.01129 15.1094 -1.04321 4.84177 -2.05204 2.78678 183.018 1.86853 58.9729 1.30925 34.9221 -3.97721 -0.404275 -1.41967 -0.136627 -0.255802 -0.1337 -0.53878 -54.184 -1.72077 -19.0335 -0.557297 0.877608 -0.544994 -6.99975 133.796 -20.9924 45.0209 -6.84725 -17.8334 -7.13543 15.5075 436.602 -18.8183 142.367 -6.44841 -37.873 -7.37697 45.6325 -47.0159 -270.966 0.262501 0.309927 1.62703 -1.5802 -1.97843 0.386152 4.67962 -0.191119 1.40543 -0.129277 0.794097 13.0245 -0.472345 4.37586 -0.234379 2.41466 -65.2088 -3.66356 -21.7982 -2.64046 -12.5042 -60.0923 0.0673388 -19.4007 0.067786 -12.5557 133.034 -6.29373 46.5233 -3.3721 28.7021 62.5678 -1.59252 19.539 -0.517421 -0.993313 -0.52787 5.61043 410.509 -9.79533 137.658 -3.42313 -4.76982 -3.25985 46.4855 1960.1 79.9598 655.012 26.5179 58.6169 27.3463 219.527 -1713.9 -13.2676 -561.675 4.1153 -9.48939 -1.10026 -179.901 743.598 3100.91 -0.049887 -0.087133 -0.11332 0.837382 0.285667 -0.83224 -0.905766 0.0988446 -0.299949 0.0657214 -0.176094 -3.76008 0.0291293 -1.29854 -0.141126 -0.765862 4.01522 -1.61031 1.3063 -1.46688 0.442736 32.1824 -1.84464 9.91899 -0.32281 6.00129 -20.6156 -12.9731 -6.0301 -7.75818 -3.4815 -12.3341 0.878421 -4.09489 0.303878 0.581843 0.300858 -1.35314 -121.695 0.615548 -41.5478 0.164539 -3.06706 0.179158 -14.4935 -106.702 27.9102 -35.0269 9.48724 25.6027 9.27998 -11.2978 927.63 -32.1923 294.004 -11.5074 -2.57489 -10.6747 87.9905 -149.294 -731.564 0.0934705 0.165088 0.191877 -1.68502 1.18365 0.308142 1.56094 -0.0534241 0.49538 -0.0797132 0.298973 7.09229 -0.122535 2.35647 -0.277838 1.41636 -8.32823 -0.203815 -2.13296 -0.241124 -0.919098 -61.1094 3.94645 -22.1769 1.1988 -15.0392 -81.3771 0.234787 -27.4251 -0.468671 -17.9846 19.5505 -0.442534 6.31175 -0.139536 -0.645262 -0.136504 1.97278 228.518 -2.62244 76.0372 -0.854019 -5.87276 -0.823719 25.3169 271.109 4.63329 76.5134 1.39348 5.52371 1.46701 16.4635 -1662.16 67.4694 -588.701 25.0037 17.8632 23.9969 -218.774 217.659 1214.71 -0.0208211 -0.0352449 -0.0392591 0.372082 -0.049149 -0.339876 -0.354241 0.0185661 -0.132971 -0.021523 -0.0772882 -1.52031 -0.0419683 -0.571153 -0.245059 -0.335881 1.6338 -0.777575 0.455023 -0.22876 0.173376 13.4328 -1.07984 4.6526 0.107073 2.87393 3.47942 -12.9221 1.11195 -7.01768 0.55688 -4.52017 0.157289 -1.63422 0.052128 -0.186183 0.054657 -0.630072 -49.1847 -0.906634 -17.7888 -0.310648 -5.29846 -0.356218 -6.85746 -50.9939 16.1004 -15.1676 4.66417 4.66595 4.74002 -3.88906 363.713 -17.6669 124.507 -6.09075 3.23521 -5.77859 43.6756 -51.2695 -274.8 0.788053 -0.591215 3.25624 3.90603 1.05072 -3.06766 14.011 -0.0491071 4.65226 0.152875 2.94758 -25.5058 0.174342 -9.08313 -0.125801 -5.9332 -121.702 3.41191 -40.8477 3.98266 -23.022 147.141 11.8412 50.952 8.10549 29.3916 -75.2699 3.44476 -25.8107 2.59357 -17.9017 186.829 -0.223946 62.2142 -0.372018 1.56652 -0.14002 20.7561 -825.263 3.6489 -287.751 1.24058 -2.9205 1.29329 -104.379 3411.47 -51.1766 1144.75 -23.9295 -64.7647 -18.3313 385.349 4157.15 235.005 1422.62 84.1551 169.478 81.9075 499.041 2214.45 4503.6 -0.315124 -0.127721 -2.55928 -2.48934 1.99607 3.02813 -5.53856 -0.354584 -1.85532 -0.351852 -1.04844 -5.53579 -0.464177 -1.82874 -0.680836 -1.06632 97.8136 -4.38929 30.5209 -3.67184 20.0013 -88.9135 0.0997924 -30.137 -3.09729 -17.92 -146.351 -16.1853 -49.2774 -11.8073 -29.2401 -73.0087 -3.17413 -24.4403 -1.11221 -3.18418 -1.0898 -8.19784 -179.953 -10.0772 -59.6555 -3.33225 -14.8293 -3.22807 -19.6308 -2803.77 78.122 -896.412 24.0237 65.7632 23.6397 -273.768 -2381.84 -2.29913 -803.461 2.55092 -60.2221 0.0491056 -274.42 -855.46 -3028.72 0.361027 0.260258 2.51374 -0.184143 -2.3883 -1.04971 6.18891 0.0620415 1.93032 0.0352885 1.15771 11.2002 0.0963802 3.64518 -0.158109 2.22529 -102.056 2.77507 -36.6823 2.35815 -22.8542 -6.94121 -0.653913 -2.53119 -0.151198 -2.18413 173.891 2.73128 55.9736 2.70695 30.6775 79.5701 0.570708 25.4511 0.16304 0.364021 0.180972 7.81387 361.504 2.14749 118.688 0.786765 -3.30824 0.743534 38.5703 3107.54 -51.881 1093.31 -20.8531 -41.8422 -18.2677 401.792 -196.235 -13.1924 -69.5822 -2.05296 -3.57211 -3.86745 -26.0302 909.354 3688.36 0.0120645 0.0337927 -0.0535686 -0.0520104 0.430977 -0.179492 0.209619 -0.109848 0.0612872 -0.0807801 0.030939 1.41139 0.0641058 0.42385 0.162281 0.223943 2.28342 1.24775 0.86436 0.918111 0.543945 -2.04467 -1.63393 -0.800262 -2.72667 -0.575229 -29.3859 -0.0941332 -9.60697 0.0212974 -5.9338 2.73155 -0.950424 0.838449 -0.357683 -0.696662 -0.336791 0.232709 44.211 1.35605 13.7765 0.342002 3.40456 0.348005 3.95051 -72.9999 -26.7781 -26.5521 -8.2661 -19.7876 -8.69018 -10.3109 -60.2865 -32.7591 -22.5919 -16.4475 -54.0787 -14.7823 -9.23061 31.6401 197.933 -0.388568 -0.0750576 -2.20268 -0.952086 -0.737138 2.29669 -6.90661 0.217737 -2.5101 0.00148147 -1.58623 -3.22473 -0.0393129 -1.27782 -0.580677 -0.753119 82.9959 3.23911 25.0639 1.9791 12.5436 -36.253 1.63162 -12.7803 2.1092 -8.00313 51.702 -2.51066 16.6459 -2.04473 10.1544 -92.0713 1.89618 -32.5909 0.670529 -0.143522 0.670949 -12.1659 -103.909 -0.847985 -39.0179 -0.2489 -12.5283 -0.339226 -16.1233 -2345.43 -63.1059 -735.215 -20.4927 -41.5131 -19.4666 -214.303 -1035.31 26.7602 -358.888 7.60879 36.6449 9.50055 -128.136 -1091.02 -3441.85 0.0662564 0.0626065 0.495691 -1.06694 0.271482 -0.0959222 1.17347 0.14971 0.29791 0.133712 0.0512758 2.62452 -0.140884 0.605459 -0.246734 0.167091 -20.4009 -0.655496 -6.76909 -1.07602 -3.74835 -40.9126 -2.07699 -13.7837 -1.95508 -7.41995 -17.9928 -3.83699 -6.63348 -2.31241 -4.27311 15.5875 1.35206 4.38434 0.503006 1.22327 0.446667 0.893305 82.5165 -2.93696 21.8844 -0.827427 -5.14149 -0.703316 3.43625 629.723 14.8097 209.55 4.69633 23.6268 5.36419 69.6818 -1176.62 -52.8063 -397.325 -25.8199 -47.5119 -22.1015 -134.992 184.047 721.365 -0.124141 -0.180152 -0.572158 1.54482 -1.00236 0.387162 -2.13703 0.181445 -0.813279 0.0791607 -0.444545 -7.50784 -0.262679 -2.74902 -0.167622 -1.84119 25.0437 1.80109 7.45699 0.986669 3.5608 59.1095 -8.77933 21.3844 -5.29573 13.0729 67.0962 1.87165 21.686 1.90947 12.795 -27.5909 1.51732 -10.0973 0.511556 0.624532 0.558088 -4.00968 -234.667 -5.5457 -83.3945 -1.6572 -3.57196 -1.8871 -31.2567 -822.133 -41.5081 -255.157 -13.1904 -23.4447 -13.6251 -71.8091 1696.28 -150.241 599.827 -50.7728 -89.1831 -49.6789 223.659 -316.643 -1484.12 0.0850969 0.0809614 0.632562 -1.29917 0.346741 -0.120629 1.40642 0.0342897 0.440246 0.00377888 0.16424 3.47665 0.0728288 1.04985 -0.141989 0.216565 -27.9963 -0.67333 -9.11365 -0.0221823 -5.33366 -46.9039 -1.52554 -16.0193 -1.19273 -9.14967 -24.3682 -4.1179 -9.51821 -1.56273 -6.50439 17.4332 0.284773 5.57715 0.097028 0.046489 0.0985593 1.69775 111.971 1.56858 34.9866 0.541607 -3.00621 0.549763 10.0775 929.311 15.6785 305.05 5.06706 1.63424 5.25092 98.547 -1270.03 -33.5444 -430.648 -10.6659 -27.5413 -10.9467 -148.347 192.082 885.778 -1.28572 2.36014 -0.452622 -2.74107 -2.96095 -2.62502 -23.1968 -0.954747 -8.71144 -0.927431 -5.8206 100.11 -2.14369 33.3753 -0.977212 19.6507 17.1844 -3.24329 5.25439 -1.32011 2.30606 -104.815 -11.8081 -40.8542 -9.03245 -28.6576 202.348 -2.5375 68.0737 -2.57208 41.3 -313.885 -8.91262 -113.754 -3.20328 -8.84859 -3.35871 -44.2754 3184.75 -44.6239 1061.93 -14.7622 -19.7248 -14.8986 354.261 -489.319 60.4711 -154.847 19.7795 23.8906 19.0759 -46.1194 -3005.98 -243.199 -1118.69 -101.217 -185.407 -95.0709 -454.964 -3775.38 -2287.22 -1.04119 2.35568 0.578301 -7.09651 -7.88217 1.8593 -18.2715 -2.27554 -6.05455 -1.92776 -4.13777 99.0709 0.063505 31.6359 0.347713 18.891 -23.5381 -4.24425 -8.17264 -2.22587 -4.35206 -291.545 -9.3609 -102.959 -10.3592 -63.7517 514.042 1.27979 151.046 3.271 87.8397 -240.479 -20.3966 -79.9561 -7.76341 -17.5606 -7.33647 -26.5299 3124.91 1.3411 1013.53 0.393483 8.29707 0.490319 319.261 718.538 88.2038 246.366 27.7737 47.1789 31.0363 86.9381 -8983.13 -241.893 -3127.93 -114.585 -253.967 -106.386 -1142.5 -2813.37 -452.006 -0.508534 0.218156 -2.27257 -2.099 -1.79255 2.6824 -8.5871 -0.197151 -3.09329 -0.207767 -2.06141 9.4257 -0.228244 2.72386 0.0919364 1.32793 96.1475 -3.23333 31.0125 -4.49589 17.1841 -71.9102 -3.84107 -25.6528 -2.89186 -16.2446 129.501 0.22648 43.3832 0.386254 27.2383 -108.751 -1.68806 -38.2359 -0.597995 -1.81961 -0.614489 -14.1139 305.437 -4.90286 92.8385 -1.60401 2.04958 -1.69108 24.7111 -3050.84 65.2383 -995.58 21.1272 89.6535 20.3443 -317.405 -1847.69 -71.8002 -646.239 -23.5976 -55.4035 -24.0535 -234.543 -1224.25 -3335.67 -47 -0.28239 -0.293442 -1.86593 1.17747 2.03719 0.165541 -5.00733 0.153455 -1.50703 0.0441123 -0.822757 -12.6749 0.167676 -3.8014 0.0423087 -1.94461 70.0382 2.13571 23.5894 1.81847 13.6508 45.3656 -1.9766 14.627 -1.4298 8.33438 -146.869 -2.00689 -51.0556 -0.42205 -32.0472 -66.5925 1.29681 -20.7813 0.463549 0.316245 0.449469 -5.96908 -410.611 3.55753 -127.782 1.38396 0.801474 1.25696 -36.3761 -1971.68 -46.1597 -662.807 -16.4681 -40.7376 -16.1225 -224.975 1310.89 -34.2399 429.181 -11.838 -22.5666 -10.6853 137.86 -787.211 -3331.9 0.00559114 0.0178631 -0.093535 -0.168577 1.56963 -0.757241 0.0996735 0.0540359 0.0522139 0.114322 0.0410765 0.750685 -0.144668 0.337901 0.0843635 0.250696 3.74874 -0.937437 1.20952 -1.3663 0.702486 -6.41067 3.50421 -1.89724 3.10235 -1.16286 -105.545 3.25468 -35.0625 2.23815 -21.1477 1.33266 0.484015 0.614753 0.16755 1.0224 0.192278 0.314201 23.6603 -3.03231 9.73468 -0.901895 1.78159 -0.963333 4.45561 -112.683 18.4093 -36.7813 5.59863 27.0517 5.58194 -11.7467 -182.84 65.0774 -56.641 20.8529 57.8386 23.3267 -15.9582 15.8383 103.649 0.306096 0.272095 2.05162 -0.73238 -1.66654 -0.739188 5.55758 -0.263306 1.90736 -0.25333 1.27635 11.7418 -0.0934166 4.06391 -0.195318 2.69583 -72.6942 -4.83764 -24.1802 -3.12833 -13.1849 -28.147 -0.213403 -8.90058 0.428997 -5.07792 120.269 -7.34635 40.4091 -3.99813 25.0167 75.679 -2.27433 25.733 -0.784728 -2.20904 -0.749232 8.9058 380.025 -1.97513 129.935 -0.684657 -4.14551 -0.62846 45.4589 1931.81 96.9048 643.54 34.9835 62.3951 32.9328 214.119 -811.311 -6.94708 -261.469 -3.02311 5.07035 -2.74777 -81.2602 916.036 3555.03 -0.0124251 -0.0332133 0.0455563 0.136552 -0.754371 0.331117 -0.207496 -0.0331441 -0.0597421 -0.0819174 -0.0285228 -1.42687 0.0498183 -0.396345 -0.212803 -0.178329 -1.97732 1.39991 -0.509051 2.015 -0.256914 4.95224 -2.30432 1.72233 -0.581045 1.18079 51.8636 -0.254382 16.2666 -0.261646 9.19188 -2.59886 -0.277222 -0.788014 -0.0939882 -0.686704 -0.0877243 -0.210646 -45.9745 1.06817 -13.6276 0.380177 -4.59026 0.429077 -3.39643 64.3678 -30.3309 18.2233 -10.8007 -43.6604 -9.83388 3.95447 134.7 -41.453 46.3503 -14.0934 -10.2222 -14.0425 16.5376 -28.9336 -195.222 -0.464091 0.0378674 -2.50376 -1.65829 -0.897883 2.71853 -7.89584 -0.0645285 -2.52536 -0.0685925 -1.50374 1.63343 -0.0987468 0.989055 0.246246 0.77065 104.196 -1.10981 34.4219 -2.26666 19.5906 -59.8675 -6.20024 -19.9057 -2.38406 -12.1103 63.564 3.39139 20.8829 2.13312 13.6864 -100.752 -0.563394 -32.6956 -0.186627 -0.652395 -0.191045 -10.292 52.8444 -2.12817 27.209 -0.715223 5.32504 -0.710891 15.4944 -3252.15 18.0352 -1079.73 10.1 41.165 6.85878 -357.167 -1621 -120.055 -539.922 -40.4403 -48.8393 -39.1152 -179.386 -1142.77 -3554.71 0.0503226 0.087056 0.083504 -0.859185 0.095706 0.804172 0.894699 0.144313 0.320003 0.162091 0.187104 3.7557 0.19663 1.37889 0.288693 0.853586 -3.12097 -2.52292 -0.899338 -2.25243 -0.232031 -32.3658 -2.04954 -10.7727 -0.233372 -6.52262 -6.85604 -3.22826 -2.28132 -0.0192613 -0.980088 11.9303 1.29647 4.17659 0.4059 1.45418 0.442557 1.52491 121.519 4.25789 43.2641 1.37037 6.25775 1.43848 16.2536 87.4849 47.4698 26.5872 16.107 42.3402 16.0521 7.1543 -914.423 -41.237 -304.734 -14.2227 -8.09307 -13.7506 -101.486 141.408 713.093 0.40154 0.155606 2.56988 0.697185 -0.674514 -2.09051 7.05741 0.198747 2.38829 -0.070706 1.54085 6.74443 0.192007 2.57886 -0.29345 1.85996 -98.219 4.32424 -33.2759 2.09342 -18.26 24.9018 -3.62435 7.56913 -1.71219 4.4444 49.4551 5.82851 16.8363 3.01175 10.6011 93.03 1.82058 31.3551 0.643712 -0.503963 0.582161 10.6828 219.243 4.18278 80.2836 1.44754 -6.26863 1.38093 31.5831 2815.39 -76.8551 950.356 -25.3697 -35.582 -25.9439 323.695 667.075 -63.5836 209.464 -20.7474 -29.203 -21.5486 61.1245 1090.05 3835.39 0.035318 0.0317546 0.257921 -0.493528 0.147922 -0.0951507 0.605439 0.0988159 0.173822 0.00533319 0.0460913 1.36657 0.489797 0.338826 0.238865 0.00386913 -10.4714 -0.185085 -3.34429 0.669586 -1.90945 -18.6034 3.19796 -6.18704 1.89697 -3.53039 -10.7701 -1.33344 -4.01136 -1.27595 -2.69009 7.78405 0.850785 2.3611 0.300298 0.0517337 0.285939 0.612467 44.1079 10.5482 12.202 3.71566 5.15127 3.53824 2.3237 318.847 4.21392 103.663 1.59144 -12.9739 1.58254 32.7814 -525.935 57.9468 -175.24 21.4739 33.8166 20.4268 -58.4282 88.9588 380.72 -0.253505 -0.245203 -1.58752 0.891097 0.32544 0.852193 -4.40458 0.0203141 -1.29628 -0.0265792 -0.741679 -10.2412 -0.116217 -3.22899 -0.213936 -1.79117 67.6697 1.70893 23.2277 0.575381 13.6489 35.0316 -4.55923 10.6239 -2.83224 7.08607 -22.1899 0.0260849 -10.8725 -1.36557 -7.14467 -57.3965 0.0952383 -17.6916 -0.0226876 -0.338181 0.08148 -4.98007 -320.799 -2.55269 -103.169 -0.545824 -4.5811 -0.714399 -31.9138 -2163.37 -41.8953 -735.987 -13.6323 -18.7776 -12.968 -255.278 1032.89 -78.619 326.388 -26.3335 -47.4133 -26.5793 95.019 -664.833 -2693.75 0.0312796 0.0522882 0.0619546 -0.573993 0.101595 0.510775 0.55598 0.00856142 0.203425 0.0993972 0.121673 2.24648 -0.012616 0.843533 0.509129 0.520377 -2.33441 -0.233672 -0.794582 -0.849836 -0.325748 -21.8562 -1.74252 -7.18045 -1.31111 -4.50775 -7.12573 6.33298 -2.63177 3.84724 -1.47236 7.41171 0.0792198 2.63567 0.00568129 0.895982 0.00697678 0.988011 72.3873 -0.268591 26.1793 -0.090298 10.9748 -0.0497966 10.089 65.9695 4.46087 22.3676 2.32517 16.1296 2.87024 7.73941 -624.17 -35.77 -206.38 -12.1068 -27.0788 -11.5704 -67.6381 87.8264 433.999 0.185531 0.266618 0.94218 -1.99182 -0.793087 0.567086 3.28594 -0.238031 1.23515 -0.299844 0.911926 11.1769 0.304291 3.66723 0.174266 2.42495 -38.7768 -2.12265 -13.0252 -1.29817 -7.12744 -76.3776 10.3071 -27.5371 7.87137 -18.6758 52.5627 5.70207 13.407 3.53833 6.53462 43.648 -2.03422 15.8275 -0.718419 -2.54554 -0.67001 6.11428 351.407 6.44633 116.019 2.14167 3.78113 2.10748 37.9924 1196.94 46.1908 401.57 16.598 29.5353 15.839 135.236 -2196.56 173.376 -776.355 59.2065 132.196 61.2952 -290.846 515.367 2320.13 -0.0499851 -0.04633 -0.368687 0.758699 -0.204489 0.101769 -0.86047 -0.198281 -0.260536 -0.171094 -0.0991289 -1.9308 0.206834 -0.484079 0.219405 -0.229352 16.1377 0.846587 5.51437 1.40291 3.31458 29.0301 4.34172 9.6343 2.69176 4.88082 13.6881 -0.020235 4.34459 -0.0574039 2.78559 -11.1094 -1.72454 -3.48958 -0.646503 -1.49553 -0.634125 -1.02749 -60.3496 4.29136 -16.8022 1.39258 4.55149 1.37794 -3.33128 -529.766 -19.875 -179.94 -7.10585 -31.8959 -6.04377 -62.2122 833.083 91.7664 277.981 37.0337 57.4557 33.4398 92.8654 -127.496 -516.66 -0.445961 -0.00775294 -2.4799 -1.45399 -0.711969 2.61041 -7.37052 0.0169446 -2.48262 -0.0837502 -1.54781 -0.332927 -0.0464399 -0.159283 0.155708 -0.0659795 109.757 -0.570658 36.2256 -2.17276 20.8923 -52.4935 -4.46419 -18.6671 -0.689184 -11.6071 50.0358 1.96364 16.6355 0.806593 10.914 -91.3608 0.132604 -30.6776 0.05765 -0.772062 0.0477427 -10.3774 -10.7224 -0.997578 -4.61174 -0.298215 3.33915 -0.290655 -2.26944 -3643.27 9.57745 -1206.9 4.76082 43.5993 3.39724 -397.216 -1421.38 -87.3074 -495.305 -29.759 -19.1677 -27.4058 -179.292 -1006.63 -3420.58 0.0542735 0.0364584 0.484996 0.39502 -0.484167 -0.537755 0.979195 0.74956 0.311745 0.177551 0.178002 1.54645 -0.000401976 0.456997 -0.338128 0.287583 -18.4134 5.35255 -5.98321 1.95559 -4.01163 15.105 -14.0486 4.64865 -5.1325 2.49645 33.0875 -4.10454 11.1039 -3.12811 7.05998 13.2499 6.77439 4.29678 2.2268 1.62203 2.30186 1.36594 49.1966 0.00445576 15.1621 0.10462 -7.1557 0.0955178 4.24429 524.317 -100.433 172.624 -31.6329 -35.8702 -31.9473 56.1647 433.196 -266.086 137.529 -96.8516 -96.2976 -89.9413 41.0501 159.368 566.284 0.699724 -0.365247 3.34911 3.43382 0.46373 -3.24983 12.2792 0.382914 4.05096 0.206605 2.50416 -15.3609 0.0103175 -4.44503 -0.261681 -2.4925 -136.316 6.02751 -45.1975 6.06 -25.2213 141.071 0.801052 43.1397 3.13923 25.7628 -30.2425 -1.72488 -15.4195 -1.76403 -10.5496 161.611 3.649 53.5763 1.26675 2.2469 1.1142 17.673 -484.516 0.216072 -147.473 0.0668933 -5.65542 0.0870377 -40.0122 4161.26 -112.076 1383.38 -41.1228 -112.439 -37.6306 458.375 4346.71 40.4582 1376.32 3.975 84.4073 7.51665 406.288 1890.7 4247 0.261318 -0.0335815 0.947383 -0.44193 -1.44581 1.19192 4.41261 0.595075 1.73909 0.166797 1.14411 -1.45093 0.817602 -0.499924 -0.0896974 0.000602422 -40.0817 4.85932 -12.902 1.94503 -7.38229 -15.1402 -2.57376 -7.79767 3.93983 -5.14255 104.451 2.99976 33.3337 1.08141 16.753 55.8834 5.03629 20.9108 1.82354 1.44189 1.82014 8.5111 -47.0172 17.6585 -16.0329 6.1875 -1.94752 6.11842 -5.63086 1271.83 -101.477 414.476 -30.7184 -38.8721 -30.6392 131.504 -389.018 -45.3516 -177.115 -20.0064 66.2524 -13.228 -90.4824 629.098 1955.92 -48 -0.271861 -0.287175 -1.74942 1.20426 1.54774 0.249226 -4.82064 0.15757 -1.65809 0.191668 -0.995584 -12.4043 0.218106 -4.49843 0.473773 -2.7215 65.6651 1.88517 23.1324 1.11727 13.7273 46.398 2.0962 14.0142 2.22993 7.97053 -111.583 -4.68797 -39.4605 -1.15871 -24.4205 -64.1096 1.33567 -21.844 0.464453 1.62726 0.445071 -7.60929 -401.842 4.64803 -141.86 1.60834 10.1222 1.5799 -52.6518 -1848.57 -41.0781 -640.488 -14.4238 -27.165 -13.7987 -230.016 1340.72 44.3063 420.73 13.679 48.0481 15.0349 122.327 -757.86 -3223.54 -0.00155645 -0.00461527 0.022364 0.0434706 -0.381901 0.179904 -0.0277469 -0.100616 -0.0136628 -0.127637 -0.012304 -0.193954 -0.0404807 -0.0530174 -0.1184 0.0215965 -0.896315 2.14238 -0.228392 1.92905 0.00764786 1.65311 -2.42436 0.561494 -2.99354 0.0593694 25.6798 1.62643 7.88706 0.67684 4.49837 -0.370984 -0.897499 -0.163358 -0.314795 -1.13864 -0.316117 -0.0801063 -6.11308 -0.852518 -1.79472 -0.356513 -2.49014 -0.337252 -0.445091 26.9422 -42.8417 7.57593 -14.4055 -38.5782 -13.939 1.5688 47.1486 -45.6968 15.9798 -17.2156 -56.623 -16.8748 5.48602 -4.40903 -27.6604 -0.267496 -0.244332 -1.72189 0.780426 0.539748 0.965272 -4.85675 0.342289 -1.56738 0.212605 -0.903655 -10.5438 0.210869 -3.18298 0.214403 -1.77792 61.0111 6.31282 20.3604 4.11577 10.8291 29.9935 -2.52787 10.7466 -0.524425 6.44539 -38.9518 4.5854 -11.6217 2.83489 -6.55073 -66.1356 3.00598 -21.5851 0.897318 1.85077 0.978834 -6.88211 -341.249 4.51349 -106.617 1.42254 4.56432 1.51074 -30.805 -1621.34 -121.24 -541.288 -42.0567 -78.7683 -41.1227 -180.864 864.535 -45.5427 302.874 -16.161 -6.69592 -15.7229 110.981 -800.521 -3130.02 -0.0275148 -0.048772 -0.0465229 0.455696 0.0289262 -0.45065 -0.459492 -0.0370949 -0.144496 -0.0837935 -0.0716297 -2.09528 -0.100182 -0.681283 -0.30115 -0.359873 2.01928 0.355355 0.676005 1.0511 0.272344 16.5264 0.781431 5.50411 0.799559 3.41578 -1.9887 -6.8686 0.0837205 -2.10354 0.56229 -5.75506 -0.310783 -1.84689 -0.0954867 -0.705653 -0.103226 -0.568944 -67.5111 -2.15479 -22.1439 -0.703795 -6.49696 -0.735325 -7.15017 -65.7336 -7.76284 -21.9988 -2.86597 -22.8814 -2.69023 -7.41541 449.515 15.2766 150.262 6.21288 15.5465 4.71256 50.4592 -64.0721 -358.097 0.404016 -0.0323303 2.16312 1.37978 1.2961 -2.61705 6.87376 0.0224642 2.19045 0.105989 1.37856 -1.39459 -0.0732252 -0.643586 -0.00586178 -0.316736 -90.0198 1.83304 -30.5864 2.31524 -17.4016 49.8127 4.80776 17.3928 1.47339 10.8372 -91.7554 -1.22812 -30.4251 -1.43838 -18.9357 87.7103 0.203691 28.3951 0.0703817 0.961597 0.0748476 8.91588 -45.1172 -1.58066 -18.8986 -0.539825 -0.138419 -0.514139 -8.73193 2809.68 -33.7722 950.473 -15.0867 -42.9921 -12.0853 325.763 1348.75 93.553 464.229 32.2822 31.4258 30.5589 163.994 994.844 3096.55 -0.00913302 -0.0250216 0.0352437 0.0855059 -0.492349 0.211969 -0.162378 -0.052377 -0.0567392 0.0274852 -0.0199935 -1.07946 -0.163455 -0.363938 0.245418 -0.139628 -1.31724 0.541091 -0.373725 -0.487153 -0.287154 3.22104 1.04075 1.04586 -1.46285 0.604637 35.2702 0.0474446 12.4232 0.247798 7.8164 -2.16523 -0.468076 -0.746114 -0.181572 0.241929 -0.17338 -0.264197 -34.927 -3.53055 -11.7365 -1.2223 5.28507 -1.21434 -3.9825 36.9239 -9.97547 11.1121 -1.76979 9.20826 -2.38543 2.89214 91.0032 19.8647 29.8329 6.95455 -27.185 6.90775 9.62605 -25.6641 -160.858 0.350115 0.142778 2.18696 0.477763 0.166817 -2.09088 6.15356 -0.00393652 1.82578 0.084981 1.08342 6.18842 -0.0611834 1.34035 0.439861 0.543324 -83.5838 1.61963 -28.735 0.707244 -15.7816 17.0646 -0.117676 5.82977 0.0599651 3.09084 -12.2309 4.65408 -3.96807 3.02055 -2.96502 81.1155 0.0299317 25.0841 0.00774366 0.849167 -0.0343745 7.08094 201.168 -1.30603 51.4319 -0.47043 9.61582 -0.509764 6.59358 2395.88 -26.0323 816.724 -7.74217 -9.75172 -8.94751 283.289 457.13 -1.31825 155.02 -0.306679 2.01289 -0.357926 53.4526 950.449 3367.96 -0.00683388 -0.00613814 -0.0494215 0.0946428 -0.0290418 0.0193544 -0.11715 0.0602618 -0.0226012 0.216667 -0.00841912 -0.264156 -0.0963149 -0.0587569 0.623336 -0.0652238 2.00647 -0.475401 0.664583 -1.334 0.260344 3.56752 -4.0883 1.1957 -1.65781 0.500024 2.11452 -2.23896 0.35428 -0.113463 -0.0971848 -1.50618 0.515782 -0.362299 0.146638 1.85595 0.186791 -0.0282587 -8.52603 -2.0742 -2.21366 -0.766429 13.4105 -0.637556 -0.316316 -61.0957 9.56292 -20.3459 3.53929 26.961 3.24563 -6.8517 100.857 -76.6074 33.7793 -25.5549 -30.874 -25.0852 11.3119 -17.2132 -73.648 -0.321642 -0.285765 -2.24826 0.723464 2.66149 0.504437 -5.58845 -0.0498331 -1.8852 0.137503 -1.06161 -11.9353 0.250368 -4.58499 0.264356 -2.88208 95.8344 -0.420541 32.9037 -0.881244 19.2741 28.4414 5.99348 9.60572 3.4543 6.33833 -181.472 -0.769095 -59.6772 -1.31681 -37.3301 -72.8235 -0.535993 -24.5361 -0.256563 1.05843 -0.139228 -8.38215 -373.866 5.08191 -137.398 1.78518 5.38829 1.74718 -53.968 -3063.78 1.21252 -1042.49 -1.41509 9.55615 1.01793 -361.898 838.585 126.74 284.259 50.6621 74.604 46.1818 99.3905 -843.527 -3337.88 0.00486043 0.00822118 0.00967113 -0.0874596 0.00701499 0.0802888 0.0863918 -0.0978382 0.0506738 -0.136453 0.0371337 0.35321 -0.0581248 0.169997 -0.327209 0.117559 -0.364403 1.29503 -0.25965 2.00417 -0.168238 -3.33024 2.0949 -0.962068 1.51277 -0.538104 -0.492023 -8.79735 -0.896256 -2.10951 -0.596174 1.15168 -0.869027 0.578976 -0.302026 -1.21074 -0.274566 0.322217 11.3813 -1.24824 4.91889 -0.444927 -7.02304 -0.330549 2.38402 10.2979 -24.3888 6.04654 -8.40045 -37.7395 -8.3557 3.76617 -95.1051 39.4888 -28.9327 14.6547 28.4786 13.8209 -7.76753 13.647 67.7644 -0.197096 -0.27952 -1.06739 2.04277 1.64749 -0.886936 -3.49077 0.297918 -1.3075 0.346812 -0.938643 -11.7177 -0.363489 -3.65563 -0.200561 -2.17048 43.93 2.77003 14.6838 1.9661 7.97672 78.3313 -10.1879 29.5378 -7.39583 20.7644 -109.189 -5.35674 -33.6816 -1.64775 -19.2396 -46.3688 2.55996 -16.7731 0.820791 2.95463 0.877811 -6.48038 -368.412 -7.69046 -117.671 -2.37051 -4.33849 -2.40892 -35.8793 -1356 -59.8464 -453.447 -19.869 -43.655 -20.6105 -152.005 2252.75 -170.471 821.066 -56.2511 -122.6 -59.2494 322.355 -547.493 -2452.54 -0.0506102 -0.0354143 -0.451257 -0.349864 0.477517 0.482456 -0.87123 -0.614777 -0.166956 -0.0269321 -0.10838 -1.47589 0.468631 -0.492517 0.709719 -0.328112 19.7518 -4.2929 7.19914 -0.830978 4.43467 -13.3868 22.213 -5.7594 10.4009 -3.09003 -31.9641 6.24516 -10.9727 6.8902 -6.68212 -11.2484 -5.30965 -2.69971 -1.90351 -0.254977 -1.80584 -0.189036 -46.1308 9.7509 -15.3959 3.0756 14.7732 3.05775 -5.11607 -648.41 92.3026 -230.082 27.5668 16.7262 30.174 -86.2796 -384.165 420.954 -153.377 146.227 196.237 139.319 -68.6393 -129.09 -487.63 0.370933 0.00634703 2.04527 1.13349 1.23516 -2.49654 6.13051 -0.0604491 2.12525 0.0664497 1.33896 0.272554 -0.0864212 0.345984 -0.0713152 0.298834 -90.5211 0.82852 -29.9681 1.90984 -17.3663 40.9224 4.87115 14.2519 1.29879 8.8335 -86.8043 -0.788186 -28.4501 -1.61397 -17.4985 75.9904 -0.493358 26.0148 -0.169673 0.615641 -0.161245 9.11854 8.77803 -1.85517 8.40429 -0.595035 -1.52788 -0.639123 6.42807 3004.76 -15.8184 997.407 -6.72046 -38.5665 -5.51314 329.668 1108.07 93.172 380.702 30.363 28.6892 28.403 134.372 837.275 2844.81 0.0162283 0.0150733 0.116659 -0.234953 0.0642817 -0.038251 0.292788 0.0704313 0.118064 0.234614 0.0605343 0.639359 -0.356252 0.175457 0.219866 0.0982363 -4.4291 -0.301696 -1.41904 -1.08626 -0.799337 -8.98426 -5.06186 -3.26516 -2.69088 -1.86957 -4.39294 0.376989 -1.39164 0.523627 -0.907025 3.96183 0.639141 1.50894 0.25428 2.12252 0.271495 0.63001 20.3397 -7.55017 5.98262 -2.60138 4.66939 -2.50305 1.46806 126.117 6.00978 41.1399 2.13068 20.9219 1.34314 13.1731 -257.659 -98.2739 -91.3638 -35.0681 -52.5374 -34.3146 -34.3277 47.6525 183.724 0.456549 -0.197091 2.0338 1.85277 1.92676 -2.57853 8.01178 -0.090094 2.54608 0.251217 1.59582 -8.28891 0.00918701 -2.94511 0.394882 -1.77543 -82.7798 1.03332 -27.3414 2.74971 -15.1309 76.1172 4.37934 23.5706 3.83253 14.1605 -125.655 0.24404 -42.4613 -0.64892 -26.1794 105.447 -0.601815 34.1054 -0.200824 2.48748 -0.265924 10.7076 -261.45 0.192708 -91.0703 0.0768442 8.22119 0.0516754 -32.6593 2526.99 -14.598 837.929 -6.94106 -49.3473 -5.429 276.183 2345.33 102.909 748.652 32.29 89.4755 31.7828 225.806 1233.62 2904.51 0.448959 -1.27376 1.27892 9.60176 10.6958 -8.46593 7.5811 0.448167 2.71945 0.45327 1.7593 -55.0343 0.0355455 -18.2833 -0.213228 -11.085 -54.1085 14.0521 -17.0221 11.9441 -9.13682 328.949 8.17847 109.541 0.375882 67.8153 -772.703 -0.558691 -254.345 -4.20572 -153.306 96.0108 3.80463 33.6598 1.24561 3.88473 1.34652 12.2982 -1783.37 0.60477 -593.462 0.397092 -4.97693 0.313713 -197.233 1716.91 -295.48 551.167 -103.553 -249.596 -96.0308 169.78 8452.15 167.56 2822.46 52.9566 33.2772 56.9919 944.411 1080.82 -384.992 -49 -0.209442 -0.223839 -1.28873 1.08577 -0.0984762 0.804266 -3.71382 0.20389 -1.25639 0.10757 -0.739954 -9.66849 0.208424 -3.38734 -0.0621175 -2.11556 48.3729 2.57784 16.8367 1.48828 9.60068 41.8328 -3.20665 14.6307 -1.64613 8.53417 7.09955 -2.96092 1.19409 -1.51546 0.0854126 -49.3901 1.76042 -16.6424 0.56512 0.898194 0.574963 -5.67747 -313.216 4.45268 -108.004 1.47709 -1.42719 1.46356 -38.4372 -1361.77 -52.5775 -467.994 -18.8165 -32.4963 -17.9058 -165.119 1208.81 -58.2345 417.773 -19.6018 -27.1215 -18.9928 149.628 -583.856 -2492.24 -0.00081548 -0.00241061 0.0116378 0.0227041 -0.1989 0.0935922 -0.0145376 8.36004e-05 0.00106878 -0.0169688 0.00337581 -0.101304 -0.339158 -0.0455619 -0.373717 -0.0412416 -0.466425 0.482773 -0.200533 0.247487 -0.0898763 0.863396 1.30505 0.303707 0.189971 0.206288 13.3744 2.42381 5.30261 1.04892 3.60026 -0.194372 0.000400267 -0.0122555 0.0150988 -0.151746 0.0223388 0.0319354 -3.19293 -7.12745 -1.3129 -2.41824 -7.85381 -2.35004 -0.601711 14.0202 -9.62759 5.57922 -3.36103 -4.91864 -3.64422 2.44346 24.625 25.0234 8.54466 11.6406 3.76698 11.3803 3.08091 -2.31005 -14.4672 -0.277958 -0.253183 -1.80098 0.781092 0.791892 0.899397 -5.04669 0.257724 -1.70899 0.149444 -0.991997 -10.9257 0.132512 -3.7498 -0.0303597 -2.03174 63.8134 5.18205 21.0211 3.3932 11.1463 30.0191 -1.88477 9.91286 -1.25833 6.31197 -57.1483 3.37416 -19.3388 2.07159 -11.4493 -68.7221 2.23432 -23.1584 0.705159 1.27429 0.766661 -7.89235 -353.611 2.82149 -120.221 0.889961 -0.719099 0.975012 -41.6812 -1695.81 -101.638 -561.287 -35.022 -66.2357 -34.2601 -184.225 865.273 -33.1824 286.936 -10.4915 -20.7958 -10.9644 94.3589 -831.829 -3249.93 -0.0486318 -0.0864335 -0.0707217 0.787407 -0.0297537 -0.773936 -0.812141 -0.037672 -0.255107 -0.0772679 -0.149864 -3.71325 -0.189925 -1.19945 -0.395124 -0.743055 3.0696 0.199153 0.784991 0.349387 0.272617 28.5564 -0.0680632 9.5561 -0.305742 6.08028 2.04559 -3.33802 0.017621 -0.780205 -0.0930701 -10.1719 -0.316405 -3.26195 -0.102589 -0.655758 -0.0989799 -1.00321 -119.643 -4.08472 -39.0733 -1.33157 -8.5373 -1.33311 -12.4995 -99.9247 -4.39946 -28.1758 -1.48002 -7.68958 -1.69136 -6.07677 776.728 0.678147 260.464 0.113908 -3.73332 -0.537306 87.6651 -113.246 -633.617 -0.549954 0.0713144 -3.08462 -2.23427 0.0548566 2.95514 -9.35668 -0.148519 -3.12661 -0.252403 -1.88567 3.07619 0.042163 0.574279 -0.262724 0.311964 128.369 -4.64944 42.551 -4.28335 24.3226 -80.6613 -2.1111 -26.6218 0.0599374 -16.341 -3.88347 -5.46619 -0.25454 -4.74566 0.590271 -119.393 -1.28056 -39.8848 -0.441218 -2.22878 -0.434812 -13.3372 99.52 0.912337 23.4544 0.313154 -5.63992 0.316114 1.43712 -4006.63 90.514 -1333.21 34.019 81.7363 30.2215 -442.874 -2184.02 -49.0672 -723.884 -12.9121 -6.73895 -13.9552 -238.185 -1354.2 -4129.84 0.0126857 0.0221111 0.0242037 -0.217904 -0.0154395 0.210935 0.225543 -0.0666335 0.0659308 -0.0593239 0.0412777 0.9539 -0.281936 0.286814 -0.30047 0.175452 -0.904616 0.398255 -0.354564 0.0538987 -0.25959 -8.20853 -1.38218 -2.59163 -1.25061 -1.52963 1.10603 5.66707 0.239454 4.05637 -0.0484293 3.00749 -0.588925 0.921853 -0.228864 -0.524027 -0.206055 0.25091 30.8643 -6.07736 9.62084 -2.12959 -6.47358 -1.9925 2.76553 25.3576 -7.34887 9.46091 -2.1132 -0.935421 -2.1443 3.89347 -231.913 -26.7015 -74.6392 -10.007 -24.4932 -9.41821 -23.1125 35.6473 180.326 -0.372656 -0.150304 -2.3449 -0.557671 0.158404 2.08228 -6.54974 -0.0576625 -2.17254 0.0577858 -1.31038 -6.51462 -0.0310605 -2.43469 0.239891 -1.39358 89.6203 -2.45088 29.6413 -1.02125 16.051 -19.9187 0.287167 -6.02651 0.869666 -2.97989 -11.6141 -4.76376 -4.55844 -2.46474 -2.92108 -86.3379 -0.575413 -28.7134 -0.212567 0.398867 -0.116776 -9.55067 -211.772 -0.694084 -76.328 -0.291038 5.11102 -0.0659902 -29.4232 -2568.91 41.562 -853.37 14.5725 15.4805 14.5815 -281.609 -533.587 4.21415 -167.049 0.300288 14.4317 1.51203 -48.4757 -1011.64 -3579.21 -0.105501 -0.0682141 -0.934966 -0.776774 0.911976 1.04518 -1.80855 -0.36324 -0.580182 -0.0900281 -0.326104 -2.93561 -0.714273 -0.950041 -0.0879811 -0.551014 37.9588 -2.78573 13.0921 -1.59174 8.40992 -29.2802 3.44509 -9.65248 -0.943837 -5.51501 -66.4004 6.91894 -22.0752 4.89883 -12.8306 -23.2523 -3.1248 -7.57538 -1.04178 -0.789641 -1.0434 -2.39159 -94.7511 -15.3887 -30.993 -5.10788 -1.91775 -5.1266 -9.9156 -1155.82 54.8932 -395.45 18.1119 30.0698 18.4584 -137.502 -827.78 61.2694 -274.203 17.4082 -20.8362 21.542 -90.2972 -265.736 -1053.04 0.247596 0.239423 1.54779 -0.882435 -0.210415 -0.890868 4.30193 -0.0995969 1.16313 0.0119262 0.680078 9.99976 -0.142863 3.03125 0.22249 1.72606 -65.9764 -1.82102 -22.0311 -0.660216 -12.7636 -34.691 0.220856 -10.642 -0.378288 -7.05608 14.347 0.539915 7.68034 1.71647 5.44856 56.0588 -0.785892 16.385 -0.242999 0.208385 -0.323298 3.94842 313.238 -2.86065 98.1974 -1.08134 4.75708 -0.962595 28.5398 2109.24 44.1473 704.455 14.6802 20.4227 14.1144 236.072 -1022.85 -6.55103 -325.602 7.86281 -15.614 0.134619 -98.226 649.339 2630.76 -0.00579165 -0.0162293 0.0255596 0.0215462 -0.184283 0.0746098 -0.102944 -0.0393676 -0.029685 -0.057955 -0.0103696 -0.697265 -0.17397 -0.2304 -0.238036 -0.123635 -0.963073 0.294099 -0.384194 0.23462 -0.345262 0.820422 0.0698613 0.26586 -0.983785 0.2055 12.9254 0.0373145 4.36751 0.0440266 2.66746 -1.37233 -0.35045 -0.417087 -0.123239 -0.517396 -0.123381 -0.113021 -22.4677 -3.73791 -7.45069 -1.26143 -5.12517 -1.28536 -2.46328 27.216 -5.51659 10.2901 -1.66382 -4.37112 -1.64549 4.2581 23.4297 1.42746 7.67699 1.82724 -18.6505 1.56648 2.48226 -16.2617 -102.577 0.174125 0.251308 0.856982 -1.91248 -0.257986 0.297606 3.08392 -0.220102 0.963695 -0.136492 0.490465 10.535 0.26173 2.82073 0.161291 1.25617 -35.2704 -2.19372 -11.4944 -1.98067 -5.67776 -73.3354 11.957 -27.1719 7.61652 -17.7823 17.0983 5.34131 1.70326 4.55565 -0.864278 40.9646 -1.87998 13.1231 -0.620367 -1.10573 -0.647912 3.96822 331.228 5.55031 96.0282 1.82751 3.50178 1.72114 22.2901 1088.71 47.4263 357.994 16.5582 43.325 16.6827 115.971 -2109.07 205.975 -759.458 65.5992 128.056 70.2806 -291.558 483.683 2181.05 0.0107208 0.00988105 0.0775252 -0.159791 0.0456761 -0.0254817 0.184553 0.0652675 0.0571352 0.0620427 0.00118284 0.411792 -0.595529 0.166222 -0.563009 0.101104 -3.39333 -0.153303 -1.0546 -0.754306 -0.566677 -6.11407 -3.8259 -1.93381 -2.02773 -0.961352 -3.05746 3.99449 -1.58063 2.53414 -1.13191 2.38274 0.565611 0.75925 0.245225 0.538925 0.249135 0.227907 12.8711 -12.4054 4.89584 -3.98967 -11.7274 -4.09239 2.03757 111.396 3.63835 35.5402 0.975424 16.7591 1.06141 10.8245 -175.457 -75.028 -56.723 -30.2962 -40.0484 -27.8898 -17.6951 27.3452 110.64 0.535075 -0.0230121 3.12281 2.06975 -0.419888 -2.87017 8.84332 0.0094207 2.89536 0.213635 1.75456 -0.988185 -0.106978 -0.58358 0.237299 -0.471656 -138.211 3.20509 -45.2884 3.91928 -26.2675 74.7243 1.44453 25.562 -1.24788 15.9104 29.5088 2.80314 9.04848 3.69214 4.04668 109.617 0.0867514 36.1191 0.0167709 1.86137 0.031617 11.7452 -31.826 -2.2983 -16.0674 -0.745933 5.08298 -0.752355 -9.02208 4587.79 -67.0846 1512.52 -23.6823 -81.0865 -21.7509 492.97 2023.33 35.6444 686.823 8.64254 -12.9505 9.12441 237.281 1207.78 4009.33 -0.0284674 -0.0264425 -0.205686 0.41406 -0.112087 0.0653014 -0.513605 -0.0639276 -0.15114 -0.063017 -0.0349374 -1.12161 -0.504674 -0.324777 -0.65226 -0.116046 7.8091 0.366591 2.61441 0.401942 1.39392 15.8331 -0.501048 5.04624 -0.101561 2.74554 7.65992 0.902081 2.65411 -0.550334 1.65715 -6.94979 -0.583326 -2.1421 -0.17616 -0.57915 -0.137129 -0.595315 -35.6812 -10.7127 -10.8552 -3.60023 -13.8446 -3.52793 -2.93695 -222.362 -7.4574 -74.67 -2.95088 -8.16146 -2.97772 -25.0816 454.076 -6.94574 147.475 -6.36299 -0.0213159 -5.3132 46.5474 -83.5913 -322.291 0.508534 -0.218156 2.27257 2.099 1.79255 -2.6824 8.92406 -0.0504674 2.61584 0.196571 1.6101 -9.17479 -0.0189669 -3.64805 -0.139968 -2.39131 -92.4985 1.42134 -30.2795 3.20632 -16.3764 86.233 3.81396 26.9669 2.92387 16.0025 -116.903 0.735175 -40.3336 -0.1115 -24.9523 117.453 -0.232633 36.0571 -0.148022 2.04024 -0.230836 9.93448 -289.392 -0.399366 -108.966 -0.135543 -3.0345 -0.103795 -44.6578 2823.66 -21.7395 930.772 -10.8858 -57.8636 -8.02807 302.984 2657.03 93.0169 853.564 31.4473 72.2388 28.6781 260.219 1374.09 3239.7 -0.11048 -0.474186 -1.79152 0.540003 2.22813 1.28546 -1.86557 -0.350243 -0.56467 -0.164018 -0.0853693 -20.4878 -0.754978 -7.10816 -0.454455 -4.08496 75.7953 -0.320115 25.1804 2.73354 15.7742 18.5001 11.8972 6.22328 5.92533 2.74524 -160.969 0.197208 -55.9172 1.19806 -34.9123 -23.6265 -2.9622 -7.40045 -0.973181 -1.39902 -0.964196 -2.14306 -663.903 -16.3706 -227.45 -5.48112 -9.9556 -5.51932 -80.0311 -2405.05 4.2811 -800.335 3.74815 -62.1232 1.70944 -265.988 475.348 205.34 159.809 76.5614 103.008 69.1637 52.7479 -265.971 -2331.11 diff --git a/examples/PACKAGES/pod/Ta/sample_ld.txt b/examples/PACKAGES/pod/Ta/sample_ld.txt deleted file mode 100644 index 20addda131..0000000000 --- a/examples/PACKAGES/pod/Ta/sample_ld.txt +++ /dev/null @@ -1,2 +0,0 @@ -# Fix print output for fix ldprint -0.265074145878138 diff --git a/examples/PACKAGES/pod/test/Ta_coeff.pod b/examples/PACKAGES/pod/test/Ta_coeff.pod new file mode 100644 index 0000000000..e044aff37f --- /dev/null +++ b/examples/PACKAGES/pod/test/Ta_coeff.pod @@ -0,0 +1,63 @@ +model_coefficients: 62 0 0 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/test/Ta_coefficients.pod b/examples/PACKAGES/pod/test/Ta_coefficients.pod new file mode 100644 index 0000000000..e044aff37f --- /dev/null +++ b/examples/PACKAGES/pod/test/Ta_coefficients.pod @@ -0,0 +1,63 @@ +model_coefficients: 62 0 0 +-3.495093 +-59.701906 +30.663456 +10.791538 +0.840297 +0.730228 +0.910582 +-67.196938 +-179.985939 +524.691284 +670.837805 +-259.035435 +3.823252 +52.397945 +-63.764311 +-120.411099 +39.425094 +1.642051 +-10.593072 +0.363492 +16.232118 +-2.165456 +0.014326 +0.691317 +1.208074 +-1.186301 +-0.656701 +0.011029 +-0.044294 +-0.042611 +0.025912 +-0.035474 +-5.179647 +428.614009 +-16.386364 +126.893554 +-410.027777 +-953.238514 +-18.330799 +1.006988 +-22.929962 +-0.914978 +-4.986332 +29.072433 +31.345932 +0.723031 +0.249736 +-1.438448 +-0.632864 +0.148064 +2.642487 +-0.405224 +0.104130 +0.107113 +-0.020909 +-0.498780 +0.247484 +0.093056 +-0.271642 +0.355028 +1.479538 +-0.216955 diff --git a/examples/PACKAGES/pod/Ta/Ta_mdrun.pod b/examples/PACKAGES/pod/test/Ta_mdrun.pod similarity index 88% rename from examples/PACKAGES/pod/Ta/Ta_mdrun.pod rename to examples/PACKAGES/pod/test/Ta_mdrun.pod index 47fbfa483b..17bc31a06b 100644 --- a/examples/PACKAGES/pod/Ta/Ta_mdrun.pod +++ b/examples/PACKAGES/pod/test/Ta_mdrun.pod @@ -24,7 +24,7 @@ mass 1 180.88 # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta_projection_matrix.pod Ta_centroids.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta # Setup output diff --git a/examples/PACKAGES/pod/test/Ta_param.pod b/examples/PACKAGES/pod/test/Ta_param.pod new file mode 100644 index 0000000000..6924ac3e6c --- /dev/null +++ b/examples/PACKAGES/pod/test/Ta_param.pod @@ -0,0 +1,46 @@ +# chemical element symbols +species Ta + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 1.0 + +# outer cut-off radius +rcut 5.0 + +# use only for enviroment-adaptive potentials +number_of_environment_clusters 1 + +# principal_components of local descriptors +number_of_principal_components 2 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 4 +inverse_polynomial_degree 8 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_angular_degree 4 + +# four-body linear POD potential +fourbody_number_radial_basis_functions 4 +fourbody_angular_degree 3 + +# five-body linear POD potential +fivebody_number_radial_basis_functions 2 +fivebody_angular_degree 0 + +# six-body linear POD potential +sixbody_number_radial_basis_functions 0 +sixbody_angular_degree 0 + +# seven-body linear POD potential +sevenbody_number_radial_basis_functions 0 +sevenbody_angular_degree 0 + + diff --git a/examples/PACKAGES/pod/test/data.manybody b/examples/PACKAGES/pod/test/data.manybody new file mode 100644 index 0000000000..aa077ac0cf --- /dev/null +++ b/examples/PACKAGES/pod/test/data.manybody @@ -0,0 +1,164 @@ +LAMMPS data file via write_data, version 5 May 2020, timestep = 0 + +64 atoms +8 atom types + +0.0000000000000000e+00 1.0862000000000000e+01 xlo xhi +0.0000000000000000e+00 1.0862000000000000e+01 ylo yhi +0.0000000000000000e+00 1.0862000000000000e+01 zlo zhi + +Masses + +1 28.06 +2 28.06 +3 28.06 +4 28.06 +5 28.06 +6 28.06 +7 28.06 +8 28.06 + +Pair Coeffs # zero + +1 +2 +3 +4 +5 +6 +7 +8 + +Atoms # atomic + +1 1 1.0821582679234250e+01 1.0768089890052606e+01 5.2782114154092112e-02 -1 -1 0 +2 2 1.2644623589070805e-01 2.6973866151300663e+00 2.6838404910230733e+00 0 0 0 +3 3 2.6886015615971299e+00 1.0779945762964871e+01 2.8299381505970089e+00 0 -1 0 +4 4 2.8329007005604918e+00 2.6690743201866627e+00 1.2359937723893642e-01 0 0 0 +5 5 1.5213921972716424e+00 1.2921595444932625e+00 1.3789642982618950e+00 0 0 0 +6 6 1.4860425041058531e+00 3.8853665070739183e+00 3.9153843913498028e+00 0 0 0 +7 7 4.1419871594220101e+00 1.4231884057342254e+00 3.8965351751257127e+00 0 0 0 +8 8 4.0916002382684269e+00 4.0857045774480580e+00 1.4818331695143521e+00 0 0 0 +9 1 5.4332483929070872e+00 1.8873958941024710e-01 1.4627921802284161e-01 0 0 0 +10 2 5.4368414340977749e+00 2.8924828813043342e+00 2.8667860819470539e+00 0 0 0 +11 3 8.1119493800203539e+00 1.0773000209952240e-01 2.5336452866728161e+00 0 0 0 +12 4 8.2955426243976884e+00 2.8748882519562673e+00 3.8350628986186623e-02 0 0 0 +13 5 6.7320798601505025e+00 1.3027095494870840e+00 1.4928982294197886e+00 0 0 0 +14 6 6.8742317689794499e+00 3.9653412376102484e+00 4.0506805154464347e+00 0 0 0 +15 7 9.6779045786138891e+00 1.1702527636124300e+00 4.0071980341104547e+00 0 0 0 +16 8 9.4540589455765716e+00 4.1121983054349887e+00 1.1619194458593471e+00 0 0 0 +17 1 1.0803705461284940e+01 5.2746878159845654e+00 6.1123252595366578e-02 -1 0 0 +18 2 1.4726683047938480e-01 8.0601198670201093e+00 2.5246050069821555e+00 0 0 0 +19 3 2.7558004708887545e+00 5.5610142272980951e+00 2.6646181990826121e+00 0 0 0 +20 4 2.9144739608014811e+00 8.3018591904953851e+00 1.0783914655958263e+01 0 0 -1 +21 5 1.2910071356246513e+00 6.6414284435159896e+00 1.3243501732305625e+00 0 0 0 +22 6 1.4393274075135483e+00 9.3757380802070216e+00 4.1734140393865129e+00 0 0 0 +23 7 3.8748234996653967e+00 6.6345588763271506e+00 4.1830344304096814e+00 0 0 0 +24 8 4.0077815606028455e+00 9.5761890520229667e+00 1.2373973499758391e+00 0 0 0 +25 1 5.3669071758277278e+00 5.4229041366278681e+00 1.0794824304575485e+01 0 0 -1 +26 2 5.4196958007648099e+00 8.1568234541650497e+00 2.6217941520038499e+00 0 0 0 +27 3 8.1026284023132771e+00 5.2810576792517949e+00 2.6349151849110681e+00 0 0 0 +28 4 8.1262346520143254e+00 7.9467964047716446e+00 1.0843674997034331e+01 0 0 -1 +29 5 6.9361807905637809e+00 6.6580470054546828e+00 1.4325206768451122e+00 0 0 0 +30 6 6.9233840741657815e+00 9.4991345042823276e+00 4.0971134730800349e+00 0 0 0 +31 7 9.6892812976096909e+00 6.6097689260640271e+00 3.9383403581013390e+00 0 0 0 +32 8 9.6562735184356683e+00 9.3635243482716728e+00 1.3817214020043478e+00 0 0 0 +33 1 1.0700092384318864e+01 1.8703247149802406e-02 5.3764748467288328e+00 -1 0 0 +34 2 1.0698092821152924e+01 2.7275451171938538e+00 8.1887846771042252e+00 -1 0 0 +35 3 2.5595904516932046e+00 2.8221607687054950e-02 8.0670603963325540e+00 0 0 0 +36 4 2.8214419517898661e+00 2.8818837322808726e+00 5.4423884446264195e+00 0 0 0 +37 5 1.3722461913183779e+00 1.3952374879780634e+00 6.8409604473096373e+00 0 0 0 +38 6 1.4876249878676027e+00 4.0821710907970186e+00 9.4410230254944292e+00 0 0 0 +39 7 3.9110806914297074e+00 1.3781808590946862e+00 9.6856988043922243e+00 0 0 0 +40 8 3.9440249581294013e+00 4.1879712808554626e+00 6.9093173377591039e+00 0 0 0 +41 1 5.5141663269005559e+00 1.7645621764308600e-01 5.5306499273458725e+00 0 0 0 +42 2 5.5985780491752450e+00 2.7997724883389998e+00 8.1142115135675805e+00 0 0 0 +43 3 8.0688992871690530e+00 1.6481945028752995e-01 8.2670009825157464e+00 0 0 0 +44 4 8.0871061461850093e+00 2.8829989314598494e+00 5.3855410456855504e+00 0 0 0 +45 5 6.9864811057959368e+00 1.4244451123004291e+00 6.9335024333115447e+00 0 0 0 +46 6 6.7189272164787059e+00 4.1617273576112819e+00 9.3431993728237934e+00 0 0 0 +47 7 9.3396936544866520e+00 1.2592509571339474e+00 9.6308365502537168e+00 0 0 0 +48 8 9.3844506274835222e+00 4.2051961155365900e+00 6.8071138234708295e+00 0 0 0 +49 1 1.7248042280435583e-01 5.5094660728082365e+00 5.4102856880367201e+00 0 0 0 +50 2 3.7450733705167986e-02 7.9809813827585803e+00 8.2751000234673722e+00 0 0 0 +51 3 2.7655331604154934e+00 5.5383271031991237e+00 7.9931234676757006e+00 0 0 0 +52 4 2.5155467702746610e+00 8.3325680062258929e+00 5.4759806385883039e+00 0 0 0 +53 5 1.1807952451962258e+00 6.7101860129653650e+00 6.7638199088792641e+00 0 0 0 +54 6 1.1959471910773762e+00 9.6844404374641329e+00 9.5649324596695067e+00 0 0 0 +55 7 4.1090326500366361e+00 6.9877491657431232e+00 9.6832286446741698e+00 0 0 0 +56 8 4.0458419253065214e+00 9.6567386267038486e+00 6.8650990115647899e+00 0 0 0 +57 1 5.4797685959081948e+00 5.4847914290343374e+00 5.5035477801042365e+00 0 0 0 +58 2 5.2795203845652381e+00 8.2286033879565554e+00 8.0581413858307709e+00 0 0 0 +59 3 8.0498475764577027e+00 5.3937175246191762e+00 8.3399362744881937e+00 0 0 0 +60 4 8.3304289868175641e+00 8.2409814428195727e+00 5.3806094685744537e+00 0 0 0 +61 5 6.9330690971130133e+00 6.7598151784069209e+00 6.8812034851184363e+00 0 0 0 +62 6 6.9458643451878403e+00 9.3250495720304549e+00 9.6826571158517201e+00 0 0 0 +63 7 9.3283809458502258e+00 6.9575569047261068e+00 9.4418977316662893e+00 0 0 0 +64 8 9.4282304328065276e+00 9.4433841793067455e+00 6.6169016084578596e+00 0 0 0 + +Velocities + +1 -7.6695811444905315e-01 8.8776500375415912e-01 -4.6748679865524317e-01 +2 -4.2174334498042004e-01 2.6596349461961127e-01 -1.1334804338647457e+00 +3 3.1092663150899669e+00 -3.2607896569135373e+00 -4.5472992935642453e-01 +4 -1.0033967676892164e+00 -4.0701495139485546e+00 3.0519108521711837e+00 +5 2.1876978647560312e+00 -1.8528542484907762e+00 5.5868611584263783e-01 +6 -5.8915345282488856e+00 -1.2670766284310366e+00 -1.4548236578657073e-01 +7 -7.4671607451840827e-01 -2.3224748454458921e+00 2.9040191974877243e+00 +8 8.8344717384787486e-01 2.1131388234004187e+00 -2.6319923612777498e+00 +9 -1.4945940737308610e+00 2.4036759792415352e+00 2.9873898113274451e+00 +10 -2.3062527275180000e-02 6.3069649849804210e-01 -4.6199114681815372e+00 +11 3.8719801571165269e-01 -2.6757201256087666e+00 -2.8351493398548979e+00 +12 3.1622414879535530e+00 1.1788951785955282e-01 -1.6811026088924106e+00 +13 -4.9777200700829107e+00 1.0067220620999075e-01 -1.1749631996478570e-01 +14 1.6098573779552736e+00 -1.4257777445753939e+00 9.3729752744584949e-01 +15 -1.9671428383911080e-01 -1.1467725283686230e+00 -7.1090487650568090e-01 +16 2.4293095169865944e+00 -2.2853507053089284e+00 3.6552591604907518e+00 +17 2.1486682069514684e-01 6.5398679889262946e-03 -7.8674906209013318e-01 +18 -5.9695750825985816e-01 -3.8903164843963536e+00 7.0106707544958913e-01 +19 1.8513305622305032e+00 2.7457421924307135e+00 -2.6843196517815027e-01 +20 4.6472920038025278e-02 3.3363247063995392e+00 -7.5654131995610463e-01 +21 2.0461345318527768e+00 6.5187960424485167e+00 2.2781592760522332e-01 +22 -3.2896669679401891e-01 -4.6935568644796639e+00 2.6343294291762615e-01 +23 -2.0431037382403300e-01 -1.1908279321425959e+00 -2.1024589473753172e+00 +24 -6.1675703823018013e+00 3.7268908602022122e+00 2.2946207883205223e+00 +25 9.8131185739798532e-01 1.0773612880108889e-01 1.7659001559413789e+00 +26 2.5123700267960087e+00 -9.7029098941340775e-01 -3.7611190518657027e+00 +27 -2.8065233782242118e+00 2.7735023884863090e+00 -5.7440441416815013e-01 +28 -2.8351435666922815e+00 -2.4736491871242201e+00 -2.7770228999188280e+00 +29 -6.1233333948487512e-01 -1.4612515482031314e+00 -2.1246997373192005e+00 +30 -1.6587500360685015e+00 1.2439126820981170e+00 4.6333319512528819e+00 +31 -1.6739126871847136e+00 -4.0135139175283019e+00 2.4388454178990426e+00 +32 -1.1634332347436640e+00 -7.7629078403429219e-01 1.2067789175483656e+00 +33 2.8857524470408986e+00 -1.7030276362003458e+00 -2.0845880086526334e+00 +34 3.6831626165197040e+00 -3.5993774010234549e-02 -8.0961124509532045e-01 +35 -2.8770388338755111e+00 3.9112196797609061e-01 -2.6842134469568530e+00 +36 2.3476192919341012e+00 -1.4869539504293825e+00 2.6805229608818411e+00 +37 -1.9857985903088504e+00 3.6532965667626152e+00 7.6783019003634334e-01 +38 -8.6498749460025504e-05 -1.2786473611543103e+00 -2.5574004902042100e+00 +39 3.2183147762059252e+00 2.1412145724457892e+00 -1.3379757716793121e+00 +40 -3.3194222393529000e+00 8.6217442393646981e-01 -9.7775722554209368e-02 +41 -2.4363036081885721e+00 -2.5050089095178842e+00 -1.7152684549177144e+00 +42 -1.8123025300125442e+00 4.1040607170758863e+00 1.8113434768789887e+00 +43 8.2116299357978972e-01 -1.4091949665194181e+00 1.5546533259848685e+00 +44 -1.5106466229056412e+00 -3.7176405569288479e-01 2.9687407194461857e+00 +45 2.0036640890479163e+00 3.4558719013661352e+00 2.4761488653104236e+00 +46 1.1557532358053453e-05 6.8233360706012713e-02 -8.1988351060085085e-01 +47 2.0610372874209806e+00 2.9250619947397714e+00 -4.6246198532284426e+00 +48 3.7769045376898491e+00 -6.2124369701718694e+00 6.5274567582735055e-01 +49 4.6074991208714851e+00 8.2503257645594730e-01 8.5565348020904775e-01 +50 8.5045797019446467e-01 1.5642419476572114e+00 3.4414259937041352e+00 +51 3.0951672150001852e+00 6.4364948036249203e-01 -2.5200572359688507e+00 +52 -3.4329134343428513e-01 -3.5864072102511093e+00 -1.3092330149470974e+00 +53 -4.3836593017980983e+00 -3.3032188251492345e-01 -4.2201800726103427e+00 +54 1.0067907201962536e+00 3.3833856103070516e+00 -4.2244492140600592e-01 +55 1.3872579123070348e+00 8.7826766277411539e-01 -9.4887528280134281e-01 +56 6.9357081915378493e-01 3.8110270186753179e+00 1.4629354931293179e-01 +57 6.6962746178223931e-01 6.6943282268523383e+00 9.9362589535207779e-01 +58 -1.7296381154890770e+00 -5.5052794989092768e-01 2.7151993562471821e+00 +59 1.1683811118902456e+00 -5.6097747254105945e+00 -1.3465121907588353e+00 +60 4.2289642990542493e+00 -5.3831728480380980e-01 3.0410178504652357e+00 +61 8.1393552020156468e-01 -8.8749030091659420e-01 2.4504472860529236e+00 +62 -2.4947166250287984e+00 2.8424666276480779e+00 1.1665977930274425e+00 +63 -8.7979164195267434e-01 2.3389132899677176e+00 3.8359678050967816e-01 +64 -3.3977492794459896e+00 -1.2790636562498856e+00 -2.8439591835333616e-01 diff --git a/examples/PACKAGES/pod/test/in.test b/examples/PACKAGES/pod/test/in.test new file mode 100644 index 0000000000..9d68f79736 --- /dev/null +++ b/examples/PACKAGES/pod/test/in.test @@ -0,0 +1,39 @@ +variable newton_pair index on +variable newton_bond index on +variable units index metal +variable input_dir index . +variable data_file index ${input_dir}/data.manybody +variable pair_style index 'zero 8.0' + +atom_style atomic +atom_modify map array +neigh_modify delay 2 every 2 check no +units ${units} +timestep 0.0001 +newton ${newton_pair} ${newton_bond} + +pair_style ${pair_style} +read_data ${data_file} + +mass 1 180.88 + +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta + +# Setup output + +thermo 1 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run 10 + diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 936925d6b7..b8c5518ab9 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,63 +1,63 @@ -POD_coefficients: 62 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 +model_coefficients: 62 0 0 +-3.495092 +-59.702301 +30.663465 +10.791500 +0.840322 +0.730233 +0.910588 +-67.197190 +-179.980716 +524.692031 +670.830056 +-259.034640 +3.823282 +52.396979 +-63.764340 +-120.409556 +39.425007 +1.642041 +-10.592947 +0.363512 +16.231934 +-2.165453 +0.014335 +0.691299 +1.208040 +-1.186298 +-0.656703 0.011029 -0.044294 -0.042611 -0.025912 +0.025913 -0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 +-5.168418 +428.615879 +-16.436190 +126.897483 +-410.022376 +-953.258765 +-18.282630 +1.006650 +-22.930080 +-0.913472 +-4.986589 +29.072094 +31.347224 +0.721552 +0.249755 +-1.438459 +-0.632951 +0.148047 +2.642466 +-0.405122 +0.104219 +0.107115 +-0.020907 +-0.498791 +0.247485 0.093056 --0.271642 -0.355028 -1.479538 +-0.271639 +0.355044 +1.479539 -0.216955 diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 1106aac8b0..f036ac2c57 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -140,7 +140,7 @@ double PairPODKokkos::init_one(int i, int j) template void PairPODKokkos::coeff(int narg, char **arg) { - if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); + if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error); PairPOD::coeff(narg,arg); // create a PairPOD object diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 6cd544c0b5..566811cc31 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -36,23 +36,18 @@ ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) { - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); - - //size_array_rows = 1 + 3*atom->natoms; - //size_array_cols = podptr->nCoeffAll; + map_element2type(narg - 5, arg + 5, podptr->nelements); cutmax = podptr->rcut; diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index 330be8c020..fceca7a0ff 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -38,20 +38,18 @@ ComputePODGlobal::ComputePODGlobal(LAMMPS *lmp, int narg, char **arg) : array_flag = 1; extarray = 0; - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); + map_element2type(narg - 5, arg + 5, podptr->nelements); size_array_rows = 1 + 3*atom->natoms; size_array_cols = podptr->nCoeffAll; diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index 2c5c43d472..ab9a02238b 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -38,21 +38,19 @@ ComputePODLocal::ComputePODLocal(LAMMPS *lmp, int narg, char **arg) : array_flag = 1; extarray = 0; - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_local:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); + map_element2type(narg - 5, arg + 5, podptr->nelements); int numdesc = podptr->Mdesc * podptr->nClusters; size_array_rows = 1 + 3*atom->natoms; diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 617d2028da..37b28f5e4d 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -36,20 +36,18 @@ ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) { - int nargmin = 7; + int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); if (comm->nprocs > 1) error->all(FLERR, "compute command does not support multi processors"); std::string pod_file = std::string(arg[3]); // pod input file - std::string coeff_file = ""; // coefficient input file - std::string proj_file = std::string(arg[4]); // coefficient input file - std::string centroid_file = std::string(arg[5]); // coefficient input file - podptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); + std::string coeff_file = std::string(arg[4]); // coefficient input file + podptr = new EAPOD(lmp, pod_file, coeff_file); int ntypes = atom->ntypes; memory->create(map, ntypes + 1, "compute_pod_global:map"); - map_element2type(narg - 6, arg + 6, podptr->nelements); + map_element2type(narg - 5, arg + 5, podptr->nelements); cutmax = podptr->rcut; diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2a24cf4001..f6d771eb83 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -37,7 +37,7 @@ using MathSpecial::powint; #define MAXLINE 1024 // constructor -EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file) : +EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), Proj(nullptr), Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), pdd(nullptr), coeff(nullptr), tmpmem(nullptr), tmpint(nullptr), pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), pb4(nullptr), pc4(nullptr), @@ -94,27 +94,31 @@ EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff // read pod input file to podstruct read_pod_file(pod_file); - // read pod coefficient file to podstruct if (coeff_file != "") { - ncoeff = read_coeff_file(coeff_file); - if (ncoeff != nCoeffAll) - error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + read_model_coeff_file(coeff_file); } - if (nClusters > 1) { - // read projection matrix file to podstruct - if (proj_file != "") { - nproj = read_projection_matrix(proj_file); - if (nproj != nComponents*Mdesc*nelements) - error->all(FLERR,"number of coefficients in the projection file is not correct"); - } - // read centroids file to podstruct - if (centroids_file != "") { - ncentroids = read_centroids(centroids_file); - if (ncentroids != nComponents*nClusters*nelements) - error->all(FLERR,"number of coefficients in the projection file is not correct"); - } - } + // // read pod coefficient file to podstruct + // if (coeff_file != "") { + // ncoeff = read_coeff_file(coeff_file); + // if (ncoeff != nCoeffAll) + // error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + // } + // if (nClusters > 1) { + // // read projection matrix file to podstruct + // if (proj_file != "") { + // nproj = read_projection_matrix(proj_file); + // if (nproj != nComponents*Mdesc*nelements) + // error->all(FLERR,"number of coefficients in the projection file is not correct"); + // } + + // // read centroids file to podstruct + // if (centroids_file != "") { + // ncentroids = read_centroids(centroids_file); + // if (ncentroids != nComponents*nClusters*nelements) + // error->all(FLERR,"number of coefficients in the projection file is not correct"); + // } + // } } // destructor @@ -422,6 +426,157 @@ void EAPOD::read_pod_file(std::string pod_file) } } +void EAPOD::read_model_coeff_file(std::string coeff_file) +{ + std::string coefffilename = coeff_file; + FILE *fpcoeff; + if (comm->me == 0) { + + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,"Cannot open model coefficient file {}: ", coefffilename, utils::getsyserror()); + } + + // check format for first line of file + + char line[MAXLINE],*ptr; + int eof = 0; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + // strip comment, skip line if blank + nwords = utils::count_words(utils::trim_comment(line)); + } + + if (nwords != 4) + error->all(FLERR,"Incorrect format in POD coefficient file"); + + // strip single and double quotes from words + + int ncoeffall, nprojall, ncentall; + std::string tmp_str; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + tmp_str = words.next_string(); + ncoeffall = words.next_int(); + nprojall = words.next_int(); + ncentall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); + } + + // loop over single block of coefficients and insert values in coeff + + memory->create(coeff, ncoeffall, "pod:pod_coeff"); + + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + coeff[icoeff] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + memory->create(Proj, nprojall, "pod:pca_proj"); + + for (int iproj = 0; iproj < nprojall; iproj++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + Proj[iproj] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + memory->create(Centroids, ncentall, "pod:pca_cent"); + + for (int icent = 0; icent < ncentall; icent++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) error->all(FLERR,"Incorrect format in model coefficient file"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + + try { + ValueTokenizer cff(utils::trim_comment(line)); + if (cff.count() != 1) error->all(FLERR,"Incorrect format in model coefficient file"); + + Centroids[icent] = cff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect format in model coefficient file: {}", e.what()); + } + } + + if (comm->me == 0) { + if (!eof) fclose(fpcoeff); + } + + + if (ncoeffall != nCoeffAll) + error->all(FLERR,"number of coefficients in the coefficient file is not correct"); + + if (nClusters > 1) { + if (nprojall != nComponents*Mdesc*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + + if (ncentall != nComponents*nClusters*nelements) + error->all(FLERR,"number of coefficients in the projection file is not correct"); + } + + if (comm->me == 0) { + utils::logmesg(lmp, "**************** Begin of Model Coefficients ****************\n"); + utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); + utils::logmesg(lmp, "total number of elements for PCA projection matrix: {}\n", nprojall); + utils::logmesg(lmp, "total number of elements for PCA centroids: {}\n", ncentall); + utils::logmesg(lmp, "**************** End of Model Coefficients ****************\n\n"); + } +} + int EAPOD::read_coeff_file(std::string coeff_file) { std::string coefffilename = coeff_file; @@ -499,6 +654,7 @@ int EAPOD::read_coeff_file(std::string coeff_file) error->all(FLERR,"Incorrect format in POD coefficient file: {}", e.what()); } } + if (comm->me == 0) { if (!eof) fclose(fpcoeff); } @@ -506,7 +662,7 @@ int EAPOD::read_coeff_file(std::string coeff_file) if (comm->me == 0) { utils::logmesg(lmp, "**************** Begin of POD Coefficients ****************\n"); utils::logmesg(lmp, "total number of coefficients for POD potential: {}\n", ncoeffall); - utils::logmesg(lmp, "**************** End of POD Potentials ****************\n\n"); + utils::logmesg(lmp, "**************** End of POD Coefficients ****************\n\n"); } return ncoeffall; diff --git a/src/ML-POD/eapod.h b/src/ML-POD/eapod.h index 0addbf416f..cfe1a470b3 100644 --- a/src/ML-POD/eapod.h +++ b/src/ML-POD/eapod.h @@ -154,7 +154,7 @@ public: int nld33, nld34, nld44, ngd33, ngd34, ngd44; int *ind33l, *ind33r, *ind34l, *ind34r, *ind44l, *ind44r; - EAPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file, const std::string &proj_file, const std::string ¢roids_file); + EAPOD(LAMMPS *, const std::string &pod_file, const std::string &coeff_file); EAPOD(LAMMPS *lmp) : Pointers(lmp){}; ~EAPOD() override; @@ -163,6 +163,7 @@ public: void print_matrix(const char* desc, int m, int n, double* a, int lda ); void read_pod_file(std::string pod_file); + void read_model_coeff_file(std::string coeff_file); int read_coeff_file(std::string coeff_file); int read_projection_matrix(std::string proj_file); int read_centroids(std::string centroids_file); diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index a45f053f31..805c0d745a 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -56,16 +56,8 @@ void FitPOD::command(int narg, char **arg) coeff_file = std::string(arg[2]); // coefficient input file else coeff_file = ""; - if (narg > 3) - proj_file = std::string(arg[3]); // projection input file - else - proj_file = ""; - if (narg > 4) - cent_file = std::string(arg[4]); // centroid input file - else - cent_file = ""; - fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, cent_file); + fastpodptr = new EAPOD(lmp, pod_file, coeff_file); desc.nCoeffAll = fastpodptr->nCoeffAll; desc.nClusters = fastpodptr->nClusters; @@ -97,9 +89,33 @@ void FitPOD::command(int narg, char **arg) } // compute POD coefficients using least-squares method + if (coeff_file == "") { + least_squares_fit(traindata); - if (coeff_file == "") least_squares_fit(traindata); - //error->all(FLERR, "stop after least_squares_fit"); + if (comm->me == 0) { // save coefficients into a text file + std::string filename = traindata.filenametag + "_coefficients" + ".pod"; + FILE *fp = fopen(filename.c_str(), "w"); + + int nCoeffAll = desc.nCoeffAll; + int n1 = 0, n2=0; + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + n1 = fastpodptr->nComponents*fastpodptr->Mdesc*fastpodptr->nelements; + n2 = fastpodptr->nComponents*fastpodptr->nClusters*fastpodptr->nelements; + } + + fmt::print(fp, "model_coefficients: {} {} {}\n", nCoeffAll, n1, n2); + for (int count = 0; count < nCoeffAll; count++) { + fmt::print(fp, "{:<10.{}f}\n", desc.c[count], traindata.precision); + } + for (int count = 0; count < n1; count++) { + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Proj[count], 14); + } + for (int count = 0; count < n2; count++) { + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Centroids[count], 14); + } + fclose(fp); + } + } // calculate errors for the training data set @@ -1464,10 +1480,10 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) MPI_Barrier(MPI_COMM_WORLD); } - if (comm->me == 0) { - savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); - } + // if (comm->me == 0) { + // savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); + // savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); + // } memory->destroy(basedescmatrix); memory->destroy(pca); @@ -1615,17 +1631,17 @@ void FitPOD::least_squares_fit(const datastruct &data) // update coefficients in POD class to compute energy and force fastpodptr->mknewcoeff(desc.c, nCoeffAll); - if (comm->me == 0) { // save coefficients into a text file - std::string filename = data.filenametag + "_coefficients" + ".pod"; - FILE *fp = fopen(filename.c_str(), "w"); + // if (comm->me == 0) { // save coefficients into a text file + // std::string filename = data.filenametag + "_coefficients" + ".pod"; + // FILE *fp = fopen(filename.c_str(), "w"); - fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); - for (int count = 0; count < nCoeffAll; count++) { - fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); - } - fclose(fp); - utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); - } + // fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); + // for (int count = 0; count < nCoeffAll; count++) { + // fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); + // } + // fclose(fp); + // utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); + // } } double latticevolume(double *lattice) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index bfd81a1945..fc6520e294 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -290,21 +290,14 @@ void PairPOD::coeff(int narg, char **arg) map = new int[np1]; allocated = 1; - if (narg < 7) utils::missing_cmd_args(FLERR, "pair_coeff", error); + if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error); std::string pod_file = std::string(arg[2]); // pod input file std::string coeff_file = std::string(arg[3]); // coefficient input file - std::string proj_file = std::string(arg[4]); // projection matrix file - std::string centroid_file = std::string(arg[5]); // centroid matrix file - map_element2type(narg - 6, arg + 6); + map_element2type(narg - 4, arg + 4); delete fastpodptr; - fastpodptr = new EAPOD(lmp, pod_file, coeff_file, proj_file, centroid_file); - - if (fastpodptr->nClusters > 1) { - if (proj_file == "") error->all(FLERR,"The projection file name can not be empty when the number of clusters is greater than 1."); - if (centroid_file == "") error->all(FLERR,"The centroids file name can not be empty when the number of clusters is greater than 1."); - } + fastpodptr = new EAPOD(lmp, pod_file, coeff_file); copy_data_from_pod_class(); rcut = fastpodptr->rcut; From 2fbfa623cdc42169f86c28fa0148695450cb6f1f Mon Sep 17 00:00:00 2001 From: exapde Date: Wed, 22 May 2024 23:56:16 -0400 Subject: [PATCH 148/332] fix fdotr and update the force-styles unittest --- examples/PACKAGES/pod/Ta/Ta_coeff.pod | 96 +-- examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 96 +-- examples/PACKAGES/pod/Ta/Ta_data.pod | 2 +- examples/PACKAGES/pod/Ta/Ta_param.pod | 10 +- .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 +++++++++--------- .../PACKAGES/pod/Ta/Ta_training_errors.pod | 26 +- examples/PACKAGES/pod/Ta/in.pod | 9 +- .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 | 50 +- .../PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 | 50 +- .../pod/Ta/log.22May24.pod.compute.g++.1 | 94 +-- .../PACKAGES/pod/Ta/log.22May24.pod.g++.1 | 87 +-- .../PACKAGES/pod/Ta/log.22May24.pod.g++.4 | 89 +-- examples/PACKAGES/pod/test/Ta_coeff.pod | 63 -- .../PACKAGES/pod/test/Ta_coefficients.pod | 63 -- examples/PACKAGES/pod/test/Ta_mdrun.pod | 45 -- examples/PACKAGES/pod/test/Ta_param.pod | 46 -- examples/PACKAGES/pod/test/data.manybody | 164 ---- examples/PACKAGES/pod/test/in.test | 39 - potentials/Ta_coeff.pod | 96 +-- potentials/Ta_param.pod | 10 +- src/ML-POD/pair_pod.cpp | 16 +- .../Testing/Temporary/CTestCostData.txt | 1 + .../Testing/Temporary/LastTest.log | 3 + .../tests/Testing/Temporary/CTestCostData.txt | 1 + .../tests/Testing/Temporary/LastTest.log | 3 + .../force-styles/tests/manybody-pair-pod.yaml | 270 +++---- unittest/testing/Temporary/CTestCostData.txt | 1 + unittest/testing/Temporary/LastTest.log | 3 + 28 files changed, 832 insertions(+), 1327 deletions(-) delete mode 100644 examples/PACKAGES/pod/test/Ta_coeff.pod delete mode 100644 examples/PACKAGES/pod/test/Ta_coefficients.pod delete mode 100644 examples/PACKAGES/pod/test/Ta_mdrun.pod delete mode 100644 examples/PACKAGES/pod/test/Ta_param.pod delete mode 100644 examples/PACKAGES/pod/test/data.manybody delete mode 100644 examples/PACKAGES/pod/test/in.test create mode 100644 unittest/force-styles/Testing/Temporary/CTestCostData.txt create mode 100644 unittest/force-styles/Testing/Temporary/LastTest.log create mode 100644 unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt create mode 100644 unittest/force-styles/tests/Testing/Temporary/LastTest.log create mode 100644 unittest/testing/Temporary/CTestCostData.txt create mode 100644 unittest/testing/Temporary/LastTest.log diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod index b8c5518ab9..ab5e5fd43a 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coeff.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -1,63 +1,33 @@ -model_coefficients: 62 0 0 --3.495092 --59.702301 -30.663465 -10.791500 -0.840322 -0.730233 -0.910588 --67.197190 --179.980716 -524.692031 -670.830056 --259.034640 -3.823282 -52.396979 --63.764340 --120.409556 -39.425007 -1.642041 --10.592947 -0.363512 -16.231934 --2.165453 -0.014335 -0.691299 -1.208040 --1.186298 --0.656703 -0.011029 --0.044294 --0.042611 -0.025913 --0.035474 --5.168418 -428.615879 --16.436190 -126.897483 --410.022376 --953.258765 --18.282630 -1.006650 --22.930080 --0.913472 --4.986589 -29.072094 -31.347224 -0.721552 -0.249755 --1.438459 --0.632951 -0.148047 -2.642466 --0.405122 -0.104219 -0.107115 --0.020907 --0.498791 -0.247485 -0.093056 --0.271639 -0.355044 -1.479539 --0.216955 +model_coefficients: 32 0 0 +-4.45745 +29.40034 +-13.69439 +-0.32907 +-0.14786 +-1.35221 +-0.59315 +-26.30409 +-33.37233 +162.42473 +144.67248 +-149.50021 +1.78603 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index b8c5518ab9..ee0681ef21 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,63 +1,33 @@ -model_coefficients: 62 0 0 --3.495092 --59.702301 -30.663465 -10.791500 -0.840322 -0.730233 -0.910588 --67.197190 --179.980716 -524.692031 -670.830056 --259.034640 -3.823282 -52.396979 --63.764340 --120.409556 -39.425007 -1.642041 --10.592947 -0.363512 -16.231934 --2.165453 -0.014335 -0.691299 -1.208040 --1.186298 --0.656703 -0.011029 --0.044294 --0.042611 -0.025913 --0.035474 --5.168418 -428.615879 --16.436190 -126.897483 --410.022376 --953.258765 --18.282630 -1.006650 --22.930080 --0.913472 --4.986589 -29.072094 -31.347224 -0.721552 -0.249755 --1.438459 --0.632951 -0.148047 -2.642466 --0.405122 -0.104219 -0.107115 --0.020907 --0.498791 -0.247485 -0.093056 --0.271639 -0.355044 -1.479539 --0.216955 +model_coefficients: 32 0 0 +-4.45745 +29.40032 +-13.69439 +-0.32907 +-0.14786 +-1.35220 +-0.59315 +-26.30410 +-33.37232 +162.42475 +144.67248 +-149.50021 +1.78604 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/examples/PACKAGES/pod/Ta/Ta_data.pod b/examples/PACKAGES/pod/Ta/Ta_data.pod index f9cbb2228e..477d27dfed 100644 --- a/examples/PACKAGES/pod/Ta/Ta_data.pod +++ b/examples/PACKAGES/pod/Ta/Ta_data.pod @@ -16,5 +16,5 @@ error_analysis_for_test_data_set 0 basename_for_output_files Ta # number of digits after the decimal point for pod coefficients -precision_for_pod_coefficients 6 +precision_for_pod_coefficients 5 diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod index 6924ac3e6c..f5dbaf9254 100644 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -17,8 +17,8 @@ number_of_environment_clusters 1 number_of_principal_components 2 # polynomial degrees for radial basis functions -bessel_polynomial_degree 4 -inverse_polynomial_degree 8 +bessel_polynomial_degree 3 +inverse_polynomial_degree 6 # two-body linear POD potential twobody_number_radial_basis_functions 6 @@ -28,11 +28,11 @@ threebody_number_radial_basis_functions 5 threebody_angular_degree 4 # four-body linear POD potential -fourbody_number_radial_basis_functions 4 -fourbody_angular_degree 3 +fourbody_number_radial_basis_functions 0 +fourbody_angular_degree 0 # five-body linear POD potential -fivebody_number_radial_basis_functions 2 +fivebody_number_radial_basis_functions 0 fivebody_angular_degree 0 # six-body linear POD potential diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 9894e2b2e6..2e7e64f95f 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -754.2397656 -754.220443 0.0003019162109 7.114876401 8.398670477 0.1695551671 - 2 64 1191.016129 -753.748147 -753.865255 0.001829812752 8.386711581 9.134430545 0.1759882337 - 3 64 1191.016129 -754.1045834 -754.0221 0.001288803613 7.745899298 9.017261102 0.153504591 - 4 64 1191.016129 -754.3352478 -754.279613 0.0008692941345 7.141398255 8.381725092 0.1470268434 - 5 64 1191.016129 -753.7390466 -753.777209 0.0005962881977 8.559866206 9.478314477 0.1599730259 - 6 64 1191.016129 -754.1350584 -754.048643 0.001350241245 7.125978347 8.465317938 0.1492132373 - 7 64 1191.016129 -754.3192913 -754.317603 2.637930836e-05 7.146739834 8.127690491 0.129342387 - 8 64 1191.016129 -754.0300816 -753.969161 0.000951884558 8.306788612 9.425464952 0.1447265722 - 9 64 1191.016129 -754.1789439 -754.141988 0.0005774365826 7.589153887 8.821346913 0.1562245793 + 1 64 1191.016129 -753.1698421 -754.220443 0.01641563886 7.402950217 8.398670477 0.1439759059 + 2 64 1191.016129 -752.7395784 -753.865255 0.0175886968 8.280515475 9.134430545 0.1607787445 + 3 64 1191.016129 -753.08785 -754.0221 0.01459765621 7.697535272 9.017261102 0.1420603193 + 4 64 1191.016129 -753.3517401 -754.279613 0.0144980134 7.132364745 8.381725092 0.1340575828 + 5 64 1191.016129 -752.7757043 -753.777209 0.01564851163 8.360253591 9.478314477 0.1513006244 + 6 64 1191.016129 -753.0381763 -754.048643 0.01578854277 7.591838765 8.465317938 0.1285134069 + 7 64 1191.016129 -753.3574797 -754.317603 0.01500192653 7.08201028 8.127690491 0.1223953178 + 8 64 1191.016129 -753.1004299 -753.969161 0.01357392286 7.903578164 9.425464952 0.1365521291 + 9 64 1191.016129 -753.1947122 -754.141988 0.01480118454 7.51662269 8.821346913 0.1457127117 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -630.9511261 -631.019667 0.001269276034 16.45090713 16.625876 0.2011388281 - 11 54 988.0479474 -631.641588 -631.719595 0.001444574941 15.52808613 15.58666626 0.2008906391 - 12 54 988.0479474 -631.1690748 -631.386255 0.004021855057 16.0542988 15.92378883 0.1885049544 - 13 54 988.0479474 -632.5637117 -632.575826 0.0002243395026 14.58340738 14.55977162 0.1840868116 - 14 54 988.0479474 -630.1287203 -630.450212 0.0059535492 17.41355771 16.96340726 0.2004264556 - 15 54 988.0479474 -631.5496743 -631.669379 0.00221675308 15.93054994 16.05757315 0.1985385249 - 16 54 988.0479474 -632.2011601 -632.431277 0.004261423789 15.15844111 14.69810718 0.1930251239 - 17 54 988.0479474 -630.8938569 -630.960068 0.001226132075 16.03733469 15.99073148 0.1838780138 - 18 54 988.0479474 -623.6354728 -623.378198 0.004764347947 24.04431721 24.67640432 0.2554142506 + 10 54 988.0479474 -631.5404328 -631.019667 0.009643811173 15.64136863 16.625876 0.2725503795 + 11 54 988.0479474 -632.1993856 -631.719595 0.008885010996 14.51345044 15.58666626 0.2369927034 + 12 54 988.0479474 -631.7954038 -631.386255 0.007576830124 15.20757604 15.92378883 0.2310810815 + 13 54 988.0479474 -633.0131535 -632.575826 0.008098656542 13.46782396 14.55977162 0.2185066369 + 14 54 988.0479474 -630.6309513 -630.450212 0.003347023934 17.00218417 16.96340726 0.2580441716 + 15 54 988.0479474 -631.9637643 -631.669379 0.005451579603 15.32548018 16.05757315 0.2336752723 + 16 54 988.0479474 -632.6507521 -632.431277 0.004064354186 14.35795156 14.69810718 0.2158813047 + 17 54 988.0479474 -631.5521868 -630.960068 0.01096516281 14.75319252 15.99073148 0.2285673123 + 18 54 988.0479474 -624.854495 -623.378198 0.02733883315 23.58927715 24.67640432 0.3545479071 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -555.9736421 -555.899463 0.001545398294 5.381675728 6.084617063 0.07848404605 - 20 48 889.0559462 -555.9807188 -555.922478 0.001213349709 5.492413853 6.297071211 0.09272601944 - 21 48 889.0559462 -555.836213 -555.800269 0.0007488324191 5.538978887 6.021098636 0.08165922907 - 22 48 889.0559462 -556.2218582 -556.196151 0.0005355671902 4.650604248 5.127955094 0.06983864474 - 23 48 889.0559462 -555.5903622 -555.488929 0.002113191361 6.316251166 7.050223459 0.09863914436 - 24 48 889.0559462 -556.0545299 -556.027926 0.0005542488903 5.144377449 5.611881174 0.07532829079 - 25 48 889.0559462 -556.0429677 -555.968399 0.001553514764 5.256481083 5.979217189 0.0901877504 - 26 48 889.0559462 -556.0476215 -556.047132 1.019871101e-05 5.022268768 5.544452585 0.08281227892 - 27 48 889.0559462 -555.7888725 -555.747848 0.0008546766621 5.875154209 6.47892568 0.0918800737 + 19 48 889.0559462 -555.8989975 -555.899463 9.697613917e-06 6.387988926 6.084617063 0.0780590438 + 20 48 889.0559462 -555.8789297 -555.922478 0.000907256473 6.632232643 6.297071211 0.1040918577 + 21 48 889.0559462 -555.7628778 -555.800269 0.0007789837796 6.450578251 6.021098636 0.09471101722 + 22 48 889.0559462 -556.2253041 -556.196151 0.0006073562769 5.301350143 5.127955094 0.09123175475 + 23 48 889.0559462 -555.5406596 -555.488929 0.001077721139 7.195160678 7.050223459 0.08747135506 + 24 48 889.0559462 -556.0330633 -556.027926 0.0001070271085 6.00910365 5.611881174 0.08935441544 + 25 48 889.0559462 -555.9945281 -555.968399 0.0005443554061 6.212902154 5.979217189 0.08124426951 + 26 48 889.0559462 -555.9554151 -556.047132 0.001910769142 6.012019197 5.544452585 0.09545132441 + 27 48 889.0559462 -555.7366233 -555.747848 0.0002338484028 6.764939193 6.47892568 0.1011665161 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68982109 -23.689367 0.0002270452993 0.0006173158802 0.0006222748589 3.412727734e-06 - 29 2 36.47727251 -23.68983849 -23.689888 2.475513559e-05 0.0006122770598 0.0006166052222 2.590858461e-06 - 30 2 36.47184897 -23.68986594 -23.689996 6.502766776e-05 0.0008746379172 0.0008810425642 3.663633668e-06 - 31 2 36.62078348 -23.68949556 -23.690957 0.0007307211124 9.939440467e-07 0 3.979603704e-07 - 32 2 36.71197042 -23.68851036 -23.690521 0.001005321597 0.0005927168699 0.0005982273815 2.567135089e-06 - 33 2 36.77593928 -23.68767046 -23.69038 0.001354770119 0.0005881584179 0.0005925723585 2.074286875e-06 - 34 2 36.36547558 -23.69007984 -23.689202 0.000438921832 0.0006209504668 0.0006279363025 3.498430822e-06 - 35 2 36.55974375 -23.6893557 -23.690482 0.0005631477446 0.0008538427608 0.0008640138888 4.527390089e-06 - 36 2 36.46414346 -23.68988712 -23.689902 7.439928606e-06 0.0006119044068 0.0006152154094 2.513477408e-06 - 37 2 36.63368821 -23.68919081 -23.690563 0.0006860958985 0.0005988493185 0.0006038725031 1.535139148e-06 - 38 2 36.45345189 -23.69010694 -23.690207 5.00299988e-05 0.001061291854 0.00107369735 5.065390367e-06 - 39 2 36.38484847 -23.68957174 -23.689285 0.0001433709104 0.0008814796217 0.000890013483 3.239283078e-06 - 40 2 36.43347895 -23.69002648 -23.689768 0.0001292388775 0.001070808568 0.001080249045 3.8717412e-06 - 41 2 36.50220719 -23.68945912 -23.68968 0.0001104407207 0.0008614667308 0.0008680034562 2.221102274e-06 - 42 2 36.50719109 -23.69010486 -23.690074 1.542781836e-05 0.001350140656 0.001373818765 1.14327725e-05 - 43 2 36.28428565 -23.68987701 -23.688108 0.0008845055232 0.0006287351502 0.0006336134468 3.327595276e-06 - 44 2 36.3642236 -23.68978771 -23.689241 0.0002733564815 0.0008826654177 0.0008880101351 1.857781948e-06 - 45 2 36.40397469 -23.69027118 -23.68952 0.0003755893452 0.000881931427 0.0008860011287 1.360603975e-06 - 46 2 36.15958616 -23.68916609 -23.686278 0.001444045375 0.0006386363881 0.0006406777661 2.82241612e-06 - 47 2 36.85012426 -23.68683466 -23.690097 0.001631172479 0.0008336960828 0.0008410160522 2.498167338e-06 - 48 2 36.76983294 -23.68825449 -23.690811 0.001278255357 0.0008379341582 0.0008500070588 5.057221377e-06 - 49 2 36.6630398 -23.68853269 -23.690266 0.0008666557629 0.001023710931 0.001044322747 8.430106501e-06 - 50 2 36.55357619 -23.6899612 -23.690597 0.0003178975626 0.001025968529 0.001050833003 1.015060901e-05 - 51 2 36.65271066 -23.6894166 -23.690673 0.0006281996224 0.0005979608736 0.0006038907186 3.127344339e-06 - 52 2 36.56222224 -23.68973915 -23.690551 0.0004059255931 0.0008407340638 0.0008590064028 6.290446869e-06 - 53 2 36.56679849 -23.68989374 -23.690693 0.0003996284571 0.0008422883199 0.0008590110593 6.333438683e-06 - 54 2 36.59811665 -23.68914709 -23.69021 0.0005314565537 0.0008647507078 0.0008730051546 3.307345991e-06 - 55 2 36.34900278 -23.69007911 -23.688943 0.000568052776 0.0008666239395 0.0008800306813 5.953964641e-06 - 56 2 36.74034826 -23.687958 -23.690136 0.001088998168 0.0005907687786 0.000593996633 1.944321518e-06 - 57 2 36.23610366 -23.68963553 -23.687444 0.001095764653 0.0009013720355 0.000903059245 2.714243395e-06 - 58 2 36.42259639 -23.69011148 -23.689801 0.0001552403771 0.0008616820143 0.0008740011442 4.417209346e-06 - 59 2 36.58194 -23.68962542 -23.690408 0.0003912914995 8.183437702e-07 0 3.052047089e-07 - 60 2 36.59950783 -23.68950464 -23.690362 0.0004286788156 0.0006021523109 0.0006067503605 3.453449156e-06 - 61 2 37.02589653 -23.68476756 -23.688881 0.002056720162 0.0008110540502 0.0008250054545 5.5958497e-06 - 62 2 36.71189602 -23.68839354 -23.690515 0.00106072795 0.001462829888 0.001475779794 5.735697599e-06 - 63 2 36.78962367 -23.68800936 -23.690551 0.001270819695 0.000587881995 0.0005996599036 4.322910641e-06 - 64 2 36.42642467 -23.68946785 -23.689487 9.575570509e-06 0.0006155198483 0.0006194384554 2.471797359e-06 - 65 2 36.4423543 -23.69013636 -23.68986 0.0001381823141 0.0008827256685 0.0008860124153 1.742177894e-06 - 66 2 36.39164409 -23.68994444 -23.689288 0.0003282213758 0.001391935777 0.001396479144 1.511902819e-06 - 67 2 36.83059874 -23.68751455 -23.690457 0.001471223786 0.0005838784492 0.0005939831647 4.000118713e-06 - 68 2 36.8936692 -23.68679933 -23.689792 0.001496333849 0.0008138411554 0.0008340587509 9.24795367e-06 - 69 2 36.88495742 -23.6870374 -23.690006 0.001484300932 0.0005799614079 0.0005897694465 4.668195862e-06 - 70 2 36.7928657 -23.68783289 -23.690571 0.001369054197 0.0005864449494 0.0005939781141 3.119271499e-06 - 71 2 36.50844234 -23.69025388 -23.690213 2.043781977e-05 0.00108700997 0.001084315452 1.096378417e-06 - 72 2 36.74419477 -23.68837263 -23.690617 0.001122186992 0.0005904480896 0.0006024682564 3.852092946e-06 - 73 2 36.49448266 -23.68936823 -23.689761 0.0001963870835 0.0008741824997 0.0008790688255 3.754690341e-06 - 74 2 36.83933705 -23.68732648 -23.69027 0.001471759777 6.853578862e-07 0 2.049428609e-07 - 75 2 36.5709148 -23.68949725 -23.690599 0.0005508725659 0.0006042099038 0.0006137752031 2.806761331e-06 - 76 2 36.67683082 -23.68905345 -23.69061 0.0007782738739 9.039586461e-07 0 3.689276393e-07 - 77 2 36.66115635 -23.6888191 -23.690603 0.0008919515963 0.0008443861786 0.0008590331775 5.776871513e-06 - 78 2 36.25583797 -23.68966163 -23.687908 0.0008768159977 0.0009027138709 0.0009010105438 1.520026907e-06 - 79 2 36.69315685 -23.6884904 -23.690688 0.00109879973 0.0008336563471 0.0008470064935 5.213340053e-06 - 80 2 36.46769977 -23.6902592 -23.689988 0.0001355990502 0.0006132997721 0.0006194465272 3.498843403e-06 - 81 2 36.44434113 -23.68998505 -23.689613 0.0001860246785 0.000864736624 0.0008740732235 5.784633772e-06 - 82 2 36.57453003 -23.68991497 -23.690678 0.0003815137832 0.0006042933274 0.0006123757017 3.579391974e-06 - 83 2 36.54218785 -23.68969209 -23.69017 0.0002389526975 0.0008646213816 0.0008750051428 3.584304313e-06 - 84 2 36.26350252 -23.68977899 -23.687892 0.0009434960918 0.001117215799 0.001112070142 2.099570806e-06 - 85 2 36.49725495 -23.69000302 -23.690132 6.448935551e-05 0.000848312132 0.000868018433 7.609293687e-06 - 86 2 36.66468316 -23.68895566 -23.690843 0.0009436702065 0.0005962670189 0.0006081134763 3.602933525e-06 - 87 2 36.69098146 -23.68863332 -23.690598 0.0009823414382 0.001190611721 0.001217674833 1.003378532e-05 - 88 2 36.7498524 -23.68848668 -23.690656 0.001084658895 0.0005906602407 0.0006024765556 4.413059545e-06 - 89 2 36.72620595 -23.68835653 -23.690254 0.0009487329348 0.001027915974 0.001043496047 6.729765279e-06 - 90 2 36.7046344 -23.68905651 -23.690694 0.0008187472736 0.0005936133477 0.0006010740387 3.384788947e-06 - 91 2 36.53215524 -23.68956016 -23.690097 0.0002684184124 0.0008698244171 0.0008730234819 2.17136251e-06 - 92 2 36.28988463 -23.68992828 -23.688402 0.0007631384698 0.0006274194068 0.000632180354 2.595167723e-06 - 93 2 36.330155 -23.68975051 -23.688669 0.0005407565174 0.001086305962 0.001092474256 2.705626249e-06 - 94 2 36.65451876 -23.68888484 -23.690538 0.0008265785841 0.000846891191 0.0008610145179 4.729354993e-06 - 95 2 36.46623662 -23.68985977 -23.689722 6.888426729e-05 0.0006144580845 0.0006251287867 4.353968594e-06 - 96 2 36.73431174 -23.68861477 -23.690581 0.0009831125559 7.042876594e-07 0 2.230379484e-07 - 97 2 36.34544239 -23.68974642 -23.688755 0.0004957093422 0.0006216318258 0.0006251143895 2.669261963e-06 - 98 2 36.9736935 -23.68573067 -23.689312 0.001790666627 0.0008166048055 0.0008290597083 6.258238489e-06 - 99 2 36.24487417 -23.68982788 -23.687388 0.00121994135 0.001134227905 0.001120237475 5.712833522e-06 - 100 2 36.57555586 -23.68980457 -23.690664 0.0004297137004 0.0006037018931 0.0006109402589 1.751662938e-06 - 101 2 36.94151938 -23.686392 -23.68941 0.001508999884 0.0005769937143 0.0005883553348 5.341556531e-06 - 102 2 36.45547212 -23.68995115 -23.690035 4.192373289e-05 0.0008734660897 0.0008810062429 2.735024749e-06 - 103 2 36.88496132 -23.68704122 -23.690015 0.001486888924 0.0008364978123 0.0008450195264 4.240529079e-06 - 104 2 36.76103389 -23.68848604 -23.690752 0.001132979204 0.0005899806736 0.0005996415596 3.598844352e-06 - 105 2 36.45404349 -23.68958625 -23.689825 0.0001193737946 0.0008697497974 0.0008800215906 3.799037847e-06 - 106 2 36.74654739 -23.68860785 -23.690562 0.0009770739717 0.000845479109 0.0008560011682 3.733189013e-06 - 107 2 36.74084732 -23.68835546 -23.690622 0.00113327162 0.000820987689 0.0008390017878 6.250899881e-06 - 108 2 36.33025646 -23.68986237 -23.688764 0.0005491853469 0.0008888934158 0.0008910185183 2.173072722e-06 - 109 2 36.44122368 -23.68996667 -23.690011 2.216417916e-05 0.0006144992641 0.0006194287691 1.534113774e-06 - 110 2 36.25348342 -23.68951811 -23.687696 0.0009110542045 0.001069483089 0.001087589996 7.391492952e-06 - 111 2 36.69693588 -23.68894311 -23.691019 0.001037944115 0.0008428260679 0.0008540035129 4.290165691e-06 - 112 2 36.3425194 -23.6901084 -23.689025 0.0005417013042 6.44140738e-07 0 2.5429771e-07 - 113 2 36.51656499 -23.68938381 -23.689952 0.000284095055 6.950158278e-07 0 2.72791348e-07 - 114 2 36.71447816 -23.68887269 -23.69061 0.0008686532809 0.0008467950921 0.0008580011655 4.1758523e-06 - 115 2 36.62519495 -23.68972206 -23.690595 0.0004364694647 0.0008643057932 0.0008680069124 1.566772283e-06 - 116 2 36.80154127 -23.68768352 -23.690231 0.001273738105 0.0005856462931 0.0005925892338 3.064822782e-06 - 117 2 36.77742539 -23.68818518 -23.690469 0.001141911429 0.0008426160012 0.0008500294113 3.854232399e-06 - 118 2 36.50183296 -23.69003769 -23.690482 0.0002221571341 0.00086652946 0.0008740102974 3.157220449e-06 - 119 2 36.93568763 -23.68590485 -23.689613 0.001854076824 0.0008101555003 0.0008320192305 8.354451123e-06 - 120 2 36.23289183 -23.68971906 -23.687426 0.001146529123 0.001080257131 0.00109577735 6.359631497e-06 - 121 2 36.44295904 -23.68957779 -23.689562 7.893027814e-06 0.0006153258576 0.0006265237426 3.929932717e-06 - 122 2 36.59751671 -23.68979901 -23.6904 0.0003004934568 3.820893957e-07 0 1.551083114e-07 - 123 2 36.76766724 -23.68854201 -23.690561 0.00100949424 0.0005892644358 0.0005982273815 3.926831901e-06 - 124 2 37.00025894 -23.68511901 -23.689107 0.001993993911 0.0007962792904 0.0008180073349 7.883360379e-06 - 125 2 36.58722353 -23.68944636 -23.690145 0.000349318232 0.0008715138165 0.0008740766557 3.795954855e-06 - 126 2 36.79405605 -23.68800403 -23.690482 0.001238985486 0.0005874156599 0.0005939983165 2.77203557e-06 - 127 2 36.45320348 -23.68995366 -23.689864 4.482948312e-05 0.0008821705514 0.0008860124153 2.264499306e-06 + 28 2 36.40799882 -23.68590704 -23.689367 0.00172998215 0.0005857469368 0.0006222748589 9.806537259e-06 + 29 2 36.47727251 -23.68481169 -23.689888 0.00253815748 0.0005821264538 0.0006166052222 8.79731916e-06 + 30 2 36.47184897 -23.68494784 -23.689996 0.002524079261 0.0008240616648 0.0008810425642 2.03742847e-05 + 31 2 36.62078348 -23.68225087 -23.690957 0.004353066251 9.422546454e-07 0 3.770200691e-07 + 32 2 36.71197042 -23.67989944 -23.690521 0.005310779897 0.0005669504778 0.0005982273815 8.158760457e-06 + 33 2 36.77593928 -23.67819051 -23.69038 0.006094744726 0.0005635032271 0.0005925723585 7.849373754e-06 + 34 2 36.36547558 -23.68676383 -23.689202 0.001219083907 0.0005885128317 0.0006279363025 1.053580552e-05 + 35 2 36.55974375 -23.68319963 -23.690482 0.003641183767 0.0008154648836 0.0008640138888 1.662920457e-05 + 36 2 36.46414346 -23.68507116 -23.689902 0.002415420446 0.0005812774046 0.0006152154094 9.669301885e-06 + 37 2 36.63368821 -23.6817672 -23.690563 0.004397900764 0.0005717456258 0.0006038725031 8.311567333e-06 + 38 2 36.45345189 -23.68547117 -23.690207 0.002367914685 0.001009744332 0.00107369735 2.610693761e-05 + 39 2 36.38484847 -23.68616091 -23.689285 0.001562044857 0.0008322058885 0.000890013483 1.991679731e-05 + 40 2 36.43347895 -23.68567207 -23.689768 0.00204796728 0.001012061034 0.001080249045 2.782864047e-05 + 41 2 36.50220719 -23.68411383 -23.68968 0.00278308616 0.0008199315614 0.0008680034562 1.637343483e-05 + 42 2 36.50719109 -23.68445604 -23.690074 0.002808981706 0.001296718436 0.001373818765 2.641479743e-05 + 43 2 36.28428565 -23.68777598 -23.688108 0.0001660088807 0.0005942219444 0.0006336134468 1.099939523e-05 + 44 2 36.3642236 -23.68663754 -23.689241 0.001301728023 0.0008329159622 0.0008880101351 1.87459351e-05 + 45 2 36.40397469 -23.68626116 -23.68952 0.001629420369 0.0008297070698 0.0008860011287 1.917842761e-05 + 46 2 36.15958616 -23.68901859 -23.686278 0.00137029292 0.0006010646615 0.0006406777661 1.138305668e-05 + 47 2 36.85012426 -23.6762264 -23.690097 0.006935298578 0.0007925625473 0.0008410160522 1.64399889e-05 + 48 2 36.76983294 -23.67871264 -23.690811 0.006049182364 0.0007984019485 0.0008500070588 1.765059232e-05 + 49 2 36.6630398 -23.68078335 -23.690266 0.004741323677 0.0009871892372 0.001044322747 2.331514603e-05 + 50 2 36.55357619 -23.68366573 -23.690597 0.003465633835 0.0009975988325 0.001050833003 2.173211018e-05 + 51 2 36.65271066 -23.68154759 -23.690673 0.00456270493 0.0005710871671 0.0006038907186 8.900573795e-06 + 52 2 36.56222224 -23.68337216 -23.690551 0.00358941935 0.0008144210937 0.0008590064028 1.523928998e-05 + 53 2 36.56679849 -23.68340668 -23.690693 0.003643158713 0.000813797429 0.0008590110593 1.595698281e-05 + 54 2 36.59811665 -23.6823077 -23.69021 0.003951152242 0.0008145831596 0.0008730051546 2.003359235e-05 + 55 2 36.34900278 -23.68697807 -23.688943 0.0009824647708 0.0008322110625 0.0008800306813 1.744870524e-05 + 56 2 36.74034826 -23.67898787 -23.690136 0.005574066952 0.0005652133001 0.000593996633 7.925878102e-06 + 57 2 36.23610366 -23.68828866 -23.687444 0.0004223290506 0.0008436278773 0.000903059245 2.177751294e-05 + 58 2 36.42259639 -23.68591698 -23.689801 0.001942008622 0.0008265155769 0.0008740011442 1.602155172e-05 + 59 2 36.58194 -23.68291534 -23.690408 0.003746329495 7.853116351e-07 0 2.932806602e-07 + 60 2 36.59950783 -23.68250113 -23.690362 0.003930433875 0.0005739954419 0.0006067503605 1.009250374e-05 + 61 2 37.02589653 -23.67131383 -23.688881 0.008783582645 0.0007776878272 0.0008250054545 1.619372939e-05 + 62 2 36.71189602 -23.67982686 -23.690515 0.005344069627 0.001390387168 0.001475779794 3.436613116e-05 + 63 2 36.78962367 -23.67814275 -23.690551 0.006204124217 0.0005637977549 0.0005996599036 1.001095758e-05 + 64 2 36.42642467 -23.68541088 -23.689487 0.002038057993 0.0005844344045 0.0006194384554 9.105178537e-06 + 65 2 36.4423543 -23.68559418 -23.68986 0.002132908676 0.000826668219 0.0008860124153 2.074533258e-05 + 66 2 36.39164409 -23.68624726 -23.689288 0.001520372299 0.001312283721 0.001396479144 2.724122645e-05 + 67 2 36.83059874 -23.67704953 -23.690457 0.006703737144 0.0005605067943 0.0005939831647 8.903854927e-06 + 68 2 36.8936692 -23.67527599 -23.689792 0.007258003031 0.0007876582358 0.0008340587509 1.727027859e-05 + 69 2 36.88495742 -23.67562381 -23.690006 0.007191094674 0.0005570824135 0.0005897694465 9.526351529e-06 + 70 2 36.7928657 -23.67798232 -23.690571 0.006294341914 0.0005623157724 0.0005939781141 8.388723761e-06 + 71 2 36.50844234 -23.6845524 -23.690213 0.002830300583 0.001007417857 0.001084315452 3.139012416e-05 + 72 2 36.74419477 -23.67922697 -23.690617 0.005695016183 0.0005656413793 0.0006024682564 9.800558521e-06 + 73 2 36.49448266 -23.68420852 -23.689761 0.002776240031 0.0008225588855 0.0008790688255 2.057348452e-05 + 74 2 36.83933705 -23.67673911 -23.69027 0.006765443122 6.519844753e-07 0 1.932645328e-07 + 75 2 36.5709148 -23.68309624 -23.690599 0.003751378456 0.0005763054745 0.0006137752031 9.64053194e-06 + 76 2 36.67683082 -23.68088394 -23.69061 0.004863030895 8.763722154e-07 0 3.577227735e-07 + 77 2 36.66115635 -23.68104805 -23.690603 0.004777473243 0.0008071491026 0.0008590331775 1.853779451e-05 + 78 2 36.25583797 -23.68810086 -23.687908 9.643140297e-05 0.0008433322083 0.0009010105438 2.010525639e-05 + 79 2 36.69315685 -23.68027964 -23.690688 0.005204179188 0.0008040458508 0.0008470064935 1.442630309e-05 + 80 2 36.46769977 -23.68522986 -23.689988 0.002379072105 0.000582797643 0.0006194465272 9.763877991e-06 + 81 2 36.44434113 -23.68541392 -23.689613 0.002099538974 0.0008243238024 0.0008740732235 1.862099134e-05 + 82 2 36.57453003 -23.68327227 -23.690678 0.003702863932 0.0005762034705 0.0006123757017 9.833686395e-06 + 83 2 36.54218785 -23.68361157 -23.69017 0.003279215982 0.0008176791024 0.0008750051428 1.921467334e-05 + 84 2 36.26350252 -23.68802292 -23.687892 6.545959421e-05 0.001032253375 0.001112070142 3.258468693e-05 + 85 2 36.49725495 -23.68460293 -23.690132 0.002764534796 0.0008196684205 0.000868018433 1.737365961e-05 + 86 2 36.66468316 -23.68110857 -23.690843 0.004867214562 0.0005702307401 0.0006081134763 9.414220354e-06 + 87 2 36.69098146 -23.68038294 -23.690598 0.005107529765 0.001139059341 0.001217674833 2.065664244e-05 + 88 2 36.7498524 -23.67919254 -23.690656 0.005731732304 0.0005658199142 0.0006024765556 1.01282457e-05 + 89 2 36.72620595 -23.67950047 -23.690254 0.005376762673 0.000982228163 0.001043496047 2.500732503e-05 + 90 2 36.7046344 -23.68037755 -23.690694 0.005158225462 0.0005678245814 0.0006010740387 9.481624858e-06 + 91 2 36.53215524 -23.68371939 -23.690097 0.003188802837 0.0008183268207 0.0008730234819 1.936710725e-05 + 92 2 36.28988463 -23.68778953 -23.688402 0.0003062337034 0.0005932101291 0.000632180354 1.068318332e-05 + 93 2 36.330155 -23.68704981 -23.688669 0.0008095960722 0.001023514966 0.001092474256 2.815195471e-05 + 94 2 36.65451876 -23.68118381 -23.690538 0.00467709413 0.0008073441424 0.0008610145179 1.797964329e-05 + 95 2 36.46623662 -23.68497164 -23.689722 0.002375181304 0.0005838510952 0.0006251287867 1.162407204e-05 + 96 2 36.73431174 -23.67954699 -23.690581 0.005517005697 6.747207817e-07 0 2.132659505e-07 + 97 2 36.34544239 -23.68680631 -23.688755 0.0009743458736 0.0005885973273 0.0006251143895 1.022234547e-05 + 98 2 36.9736935 -23.67299367 -23.689312 0.008159163152 0.0007819742462 0.0008290597083 1.760694069e-05 + 99 2 36.24487417 -23.68822174 -23.687388 0.0004168683363 0.001036416473 0.001120237475 3.421810799e-05 + 100 2 36.57555586 -23.68319244 -23.690664 0.003735779425 0.0005756998981 0.0006109402589 8.460885338e-06 + 101 2 36.94151938 -23.67402837 -23.68941 0.007690816419 0.0005547944902 0.0005883553348 9.667605439e-06 + 102 2 36.45547212 -23.68530561 -23.690035 0.002364693363 0.0008249402476 0.0008810062429 1.906781732e-05 + 103 2 36.88496132 -23.67563423 -23.690015 0.007190382809 0.0007901725196 0.0008450195264 1.940915728e-05 + 104 2 36.76103389 -23.67899294 -23.690752 0.005879530275 0.0005653529749 0.0005996415596 9.06138085e-06 + 105 2 36.45404349 -23.68506744 -23.689825 0.002378780018 0.000825185441 0.0008800215906 1.852267125e-05 + 106 2 36.74654739 -23.67929574 -23.690562 0.005633127695 0.0008017631076 0.0008560011682 1.842443213e-05 + 107 2 36.74084732 -23.67927675 -23.690622 0.005672626855 0.0007986783073 0.0008390017878 1.383930463e-05 + 108 2 36.33025646 -23.68714468 -23.688764 0.0008096599911 0.0008354959986 0.0008910185183 1.950545086e-05 + 109 2 36.44122368 -23.68556667 -23.690011 0.00222216729 0.0005839138323 0.0006194287691 9.095263314e-06 + 110 2 36.25348342 -23.68799518 -23.687696 0.0001495913818 0.001029561916 0.001087589996 2.368346966e-05 + 111 2 36.69693588 -23.68052902 -23.691019 0.005244991181 0.0008045111687 0.0008540035129 1.660792232e-05 + 112 2 36.3425194 -23.68713615 -23.689025 0.0009444245728 6.048393361e-07 0 2.3918647e-07 + 113 2 36.51656499 -23.68385666 -23.689952 0.003047670036 6.637963373e-07 0 2.603475876e-07 + 114 2 36.71447816 -23.68006157 -23.69061 0.005274216636 0.0008035446127 0.0008580011655 1.851139758e-05 + 115 2 36.62519495 -23.68220128 -23.690595 0.004196860813 0.0008113491549 0.0008680069124 1.944419944e-05 + 116 2 36.80154127 -23.67766382 -23.690231 0.006283591172 0.0005612910418 0.0005925892338 9.23512219e-06 + 117 2 36.77742539 -23.67845523 -23.690469 0.006006885092 0.0007980880242 0.0008500294113 1.880028262e-05 + 118 2 36.50183296 -23.68462479 -23.690482 0.002928604643 0.0008206653143 0.0008740102974 1.862862485e-05 + 119 2 36.93568763 -23.67391526 -23.689613 0.007848868449 0.0007836859569 0.0008320192305 1.723468517e-05 + 120 2 36.23289183 -23.68838681 -23.687426 0.0004804044944 0.001032041794 0.00109577735 2.600453986e-05 + 121 2 36.44295904 -23.68519521 -23.689562 0.002183395559 0.0005844757151 0.0006265237426 1.128889677e-05 + 122 2 36.59751671 -23.68271637 -23.6904 0.003841815909 3.610825148e-07 0 1.466586793e-07 + 123 2 36.76766724 -23.67885647 -23.690561 0.005852265419 0.0005645533899 0.0005982273815 8.625051768e-06 + 124 2 37.00025894 -23.67207453 -23.689107 0.0085162343 0.0007781106619 0.0008180073349 1.390580378e-05 + 125 2 36.58722353 -23.68265657 -23.690145 0.003744216713 0.000815913767 0.0008740766557 2.136045634e-05 + 126 2 36.79405605 -23.67803714 -23.690482 0.006222430739 0.000563070202 0.0005939983165 8.853542565e-06 + 127 2 36.45320348 -23.68530353 -23.689864 0.002280236753 0.0008267100983 0.0008860124153 2.061923928e-05 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.43773689 -46.437936 4.977777772e-05 0.0007580062919 0.001265949446 0.0001549130008 - 129 4 74.26852111 -46.44163804 -46.438504 0.0007835093466 0.0007928704138 0.001492549497 0.0001864512424 - 130 4 74.05957274 -46.4350456 -46.436378 0.0003331000629 0.000501045122 0.000810592376 0.0001083761555 - 131 4 74.30647158 -46.44214696 -46.441551 0.0001489890131 0.0009248081405 0.001283675193 0.0001072340337 - 132 4 73.40902276 -46.41147984 -46.416957 0.001369290658 0.0008053997592 0.001186145859 0.00010805291 - 133 4 74.1804881 -46.43910949 -46.440495 0.000346377798 0.0008002026566 0.001212440514 9.528590247e-05 - 134 4 74.17596744 -46.43848913 -46.437972 0.0001292833847 0.001183921884 0.002358226452 0.0002970860066 - 135 4 74.73528136 -46.45170361 -46.44586 0.001460903385 0.001133139777 0.002033949852 0.0002537828814 - 136 4 74.0787509 -46.43566767 -46.435744 1.908313726e-05 0.0008616113593 0.001690849491 0.0002669026715 - 137 4 74.24609528 -46.44080156 -46.438209 0.0006481400478 0.0007503717979 0.001160049999 9.912563445e-05 - 138 4 73.73005434 -46.42419116 -46.42629 0.0005247105691 0.0004976402642 0.0005297018029 1.258359709e-05 - 139 4 74.33993289 -46.44322432 -46.443301 1.917100383e-05 0.0009242720079 0.001818421568 0.0002230028975 - 140 4 74.20715045 -46.43973495 -46.439002 0.0001832366414 0.001024144871 0.001416973535 0.0001023494159 - 141 4 73.89686848 -46.43019548 -46.432438 0.0005606290131 0.0009638851957 0.001010469198 5.947391544e-05 - 142 4 73.27773838 -46.40573759 -46.412654 0.001729102505 0.001208977045 0.001801959766 0.0001722771521 - 143 4 74.40027968 -46.44461578 -46.443231 0.0003461945846 0.0007381685163 0.001691590967 0.000203952546 - 144 4 73.86123747 -46.42927593 -46.431513 0.0005592673238 0.001235982264 0.001680544852 0.0001101441056 - 145 4 73.96908649 -46.43260512 -46.435608 0.00075071992 0.0007552771558 0.0009593039143 4.8360346e-05 - 146 4 74.18717232 -46.43958279 -46.437689 0.0004734476282 0.0007940403628 0.001217708504 0.0001255353934 - 147 4 73.76897316 -46.42538037 -46.428447 0.0007666567748 0.0009193516438 0.002060081552 0.0002986539508 - 148 4 73.9161373 -46.43089812 -46.432255 0.0003392206286 0.0005851688476 0.0006274201144 5.2269038e-05 - 149 4 74.36502962 -46.44349609 -46.442315 0.0002952728767 0.0009310955601 0.002424436842 0.0003920459666 - 150 4 74.11860796 -46.43739757 -46.436613 0.000196142977 0.000500599652 0.0005321240457 3.638443329e-05 - 151 4 73.86741001 -46.42888891 -46.430825 0.0004840235444 0.0008314322693 0.001399987143 0.0001492928826 - 152 4 73.94132612 -46.43138243 -46.43312 0.0004343916658 0.000497190216 0.0007272771136 6.162416996e-05 - 153 4 73.9811119 -46.43319832 -46.434347 0.0002871694162 0.0007640293471 0.001284451634 0.0001467135868 - 154 4 73.82698041 -46.42754584 -46.430573 0.0007567894836 0.0007803196447 0.001315746176 0.000130450336 - 155 4 74.70690467 -46.45123291 -46.445665 0.001391976789 0.0009128197805 0.00180789159 0.0002496723251 - 156 4 74.08446722 -46.43563009 -46.435898 6.697704207e-05 0.0007591988888 0.001869300939 0.0002563052659 - 157 4 74.25274774 -46.44120365 -46.442107 0.0002258380937 0.0005574034148 0.0006020930161 2.324961995e-05 - 158 4 74.05043726 -46.4350098 -46.434432 0.000144451142 0.0008611268258 0.001092982159 9.017555815e-05 - 159 4 74.16653794 -46.43863993 -46.436308 0.0005829833566 0.00106055254 0.001839150891 0.000229123465 - 160 4 73.62293094 -46.42011138 -46.423938 0.0009566541712 0.0008574583854 0.001463463016 0.0001901167955 - 161 4 73.74948122 -46.42480037 -46.428115 0.000828658679 0.0006006566124 0.0008584497656 8.294960318e-05 - 162 4 73.70731572 -46.42326085 -46.4269 0.0009097885843 0.001062001258 0.001845719914 0.0002324573925 - 163 4 73.59054722 -46.41944302 -46.421142 0.0004247454009 0.001000175845 0.001309150106 7.649587937e-05 - 164 4 73.85798892 -46.42896596 -46.432233 0.0008167597726 0.0007130478918 0.0007253109678 2.54027938e-05 - 165 4 73.86179419 -46.4288966 -46.429408 0.0001278497417 0.0007720169229 0.001068327665 8.148439828e-05 - 166 4 74.58468636 -46.44869943 -46.445145 0.0008886073529 0.0008714532974 0.001776038288 0.0002327605041 - 167 4 74.02247797 -46.43395689 -46.435868 0.0004777774607 0.001074996059 0.002376074704 0.0003714114709 - 168 4 74.20501804 -46.43992891 -46.439663 6.647857783e-05 0.0004913996071 0.001119403413 0.0001129856447 - 169 4 73.72492498 -46.42387555 -46.428287 0.001102863629 0.001111098449 0.001277000392 4.767855511e-05 - 170 4 73.62492908 -46.42004349 -46.424584 0.00113512691 0.0006087177129 0.0008032957114 4.863069832e-05 - 171 4 73.28647 -46.40612991 -46.413045 0.001728771812 0.0009572637029 0.001248322074 6.340444936e-05 - 172 4 74.01119894 -46.43403469 -46.436994 0.0007398275139 0.0008671879206 0.001331939188 0.0001655984492 - 173 4 74.45838911 -46.44613456 -46.443604 0.0006326396057 0.0007683307853 0.001177046303 0.0001142678741 - 174 4 74.29439096 -46.4416974 -46.439718 0.0004948508087 7.174250053e-07 0 1.957542072e-07 - 175 4 74.12581885 -46.43747158 -46.435527 0.0004861461336 0.0009333249455 0.0009338393866 5.564266447e-05 - 176 4 73.97170625 -46.43318851 -46.434787 0.000399623642 0.000961101783 0.00117329195 5.165964937e-05 - 177 4 74.0799757 -46.43607227 -46.434929 0.0002858164295 0.001070159815 0.001349491756 7.398431987e-05 - 178 4 73.74433679 -46.4245292 -46.426499 0.0004924505278 0.0009908554146 0.001248937949 7.276971014e-05 - 179 4 74.14770713 -46.43765471 -46.437025 0.0001574286401 0.0006985501267 0.000938418883 7.194396974e-05 - 180 4 73.80957625 -46.42673372 -46.428937 0.0005508209822 0.0009773683565 0.001286352984 8.970876067e-05 - 181 4 74.32407369 -46.44269642 -46.442516 4.510464404e-05 0.0005588750063 0.00094855469 0.0001328514234 - 182 4 73.84764949 -46.42848088 -46.428736 6.378070081e-05 0.0008336824804 0.001424321593 0.0001503869995 - 183 4 73.97111028 -46.43238789 -46.433359 0.0002427779743 0.0009694245039 0.001276381604 8.465668861e-05 - 184 4 74.25298337 -46.44104809 -46.438799 0.0005622725854 0.0007056146897 0.0008186940821 3.51276601e-05 - 185 4 74.36513571 -46.44345833 -46.441993 0.000366331938 0.0007496775711 0.001887735151 0.0002557773166 - 186 4 74.14572274 -46.43778408 -46.439033 0.0003122302764 0.0006954989644 0.000821568013 5.018300353e-05 - 187 4 74.11964094 -46.43682714 -46.436967 3.496532598e-05 0.0009059932494 0.001482323514 0.0001696650679 - 188 4 73.76706483 -46.42541676 -46.427245 0.0004570589281 0.0009334396333 0.001293885621 9.590044259e-05 - 189 4 74.21830016 -46.43974419 -46.438046 0.0004245463831 0.001057167246 0.001627288542 0.0001558522948 - 190 4 73.51075683 -46.41564148 -46.420083 0.001110378787 0.001244007139 0.002395244873 0.000348238222 - 191 4 74.62704502 -46.4496707 -46.445247 0.001105925387 0.0007554805093 0.001219330964 0.0001118285779 - 192 4 74.54172989 -46.44796223 -46.446044 0.0004795562678 0.0007272495607 0.001305329077 0.0001300945224 - 193 4 74.05152275 -46.43538578 -46.434472 0.0002284439223 0.0007516201482 0.0008323340675 6.163582106e-05 - 194 4 74.415732 -46.44519241 -46.44458 0.0001531024275 0.0005453471413 0.0009744208536 7.801785777e-05 - 195 4 74.3298536 -46.44261808 -46.441776 0.0002105187947 0.0009303414838 0.001339231869 0.0001224608365 - 196 4 74.14951222 -46.43767219 -46.436389 0.0003207979254 0.001073742431 0.001786741168 0.0001836533518 - 197 4 74.58621137 -46.44886333 -46.446416 0.0006118332796 0.0005392157373 0.0006588778339 5.733048122e-05 - 198 4 74.93791818 -46.45531243 -46.449806 0.001376607767 0.0009938332075 0.002135055034 0.0003001163339 - 199 4 73.6789527 -46.42237111 -46.427189 0.001204471625 0.0008557706472 0.001050788276 5.144194784e-05 - 200 4 73.72666848 -46.42396925 -46.427857 0.0009719377199 0.0008509804746 0.001487666629 0.0001631644785 - 201 4 74.38554824 -46.44443535 -46.44004 0.001098838369 0.0005506592059 0.000757202747 5.023604045e-05 - 202 4 74.09024992 -46.43658234 -46.437214 0.0001579151675 0.0007579519019 0.001505586265 0.0001696550305 - 203 4 73.60013606 -46.41926938 -46.422628 0.0008396561265 0.0007906956284 0.001601713458 0.0002486017678 - 204 4 74.47827164 -46.44620313 -46.443535 0.0006670323462 0.001038035307 0.001590304373 0.0001534556262 - 205 4 74.22558703 -46.43985215 -46.439922 1.746193486e-05 0.0009366001229 0.001530493385 0.0001392158714 - 206 4 74.15291432 -46.43791295 -46.437675 5.948778087e-05 0.001205938705 0.002440246094 0.0003807643418 - 207 4 74.50981896 -46.44725932 -46.445558 0.0004253297194 0.0007151703383 0.00113392416 0.0001109262358 - 208 4 74.19814905 -46.43963928 -46.439106 0.0001333200909 0.001060220661 0.001830731002 0.0002261345173 - 209 4 74.51720313 -46.4471743 -46.443073 0.001025324977 0.0004864986306 0.0005766870902 2.649843773e-05 - 210 4 74.29924604 -46.44212609 -46.4397 0.0006065214392 0.0007431028884 0.001204174406 0.0001052957467 - 211 4 74.09425795 -46.43641293 -46.436374 9.732172606e-06 0.0008064174002 0.001461656594 0.0002109385778 - 212 4 73.73717548 -46.42442109 -46.426557 0.0005339776769 0.0007876249052 0.001359624213 0.0001150774771 - 213 4 73.99983876 -46.43299349 -46.434009 0.0002538777661 0.0009202382455 0.001391131194 0.0001428509871 - 214 4 74.07916779 -46.43553838 -46.436262 0.0001809047926 0.0011818762 0.002503347159 0.0003102017009 - 215 4 73.94744484 -46.43215123 -46.434505 0.0005884419203 0.0009156398008 0.001041637173 3.636510316e-05 - 216 4 74.2021224 -46.43937207 -46.438768 0.0001510167595 0.0008932396391 0.001098285027 7.635410844e-05 - 217 4 74.20389194 -46.43949397 -46.440254 0.0001900086608 0.000502460176 0.0006069892915 5.592074903e-05 - 218 4 73.66782167 -46.42229786 -46.42286 0.0001405350172 0.0005152736108 0.0007365242698 7.339770756e-05 - 219 4 73.46349993 -46.41360549 -46.418078 0.001118128508 0.001132432533 0.002028412187 0.0002324355004 - 220 4 74.30307454 -46.44200407 -46.440513 0.0003727676166 0.0007453119816 0.001158189967 0.0001270674696 - 221 4 73.21819832 -46.40306556 -46.409824 0.001689610925 0.0008129827577 0.001759573812 0.0002263779933 - 222 4 74.35772636 -46.44356289 -46.440329 0.0008084725995 0.000547666406 0.0009534044263 9.928667432e-05 - 223 4 74.17615527 -46.43837738 -46.43773 0.0001618451623 0.0007021766311 0.000926180328 7.194991709e-05 - 224 4 73.43860935 -46.41282208 -46.416525 0.0009257293928 0.0006236107992 0.0007573664899 4.936874917e-05 - 225 4 74.31356506 -46.44240467 -46.440293 0.0005279168378 0.0007419249252 0.0007725386722 1.336311633e-05 - 226 4 74.25452523 -46.44123444 -46.43839 0.0007111104861 0.0005560980711 0.0005612022808 9.046877182e-06 - 227 4 74.27331932 -46.44216077 -46.438916 0.0008111916537 0.0007444763728 0.001650878554 0.0002044036492 + 128 4 74.14589882 -46.45131085 -46.437936 0.003343712064 0.0008256457199 0.001265949446 0.0001479290109 + 129 4 74.26852111 -46.45483689 -46.438504 0.004083223321 0.0008748834584 0.001492549497 0.00016699606 + 130 4 74.05957274 -46.44875622 -46.436378 0.00309455541 0.0005424812049 0.000810592376 0.000101580849 + 131 4 74.30647158 -46.45520792 -46.441551 0.003414228955 0.001024641091 0.001283675193 8.610019891e-05 + 132 4 73.40902276 -46.4265266 -46.416957 0.002392400689 0.0008639838485 0.001186145859 9.385947194e-05 + 133 4 74.1804881 -46.45258342 -46.440495 0.003022105394 0.0008837693943 0.001212440514 7.547051692e-05 + 134 4 74.17596744 -46.45191353 -46.437972 0.003485383709 0.001290912736 0.002358226452 0.0002715207183 + 135 4 74.73528136 -46.46363987 -46.44586 0.004444968013 0.001259032114 0.002033949852 0.0002223899696 + 136 4 74.0787509 -46.44925413 -46.435744 0.003377531744 0.0009337469879 0.001690849491 0.0002527014982 + 137 4 74.24609528 -46.45412062 -46.438209 0.003977905975 0.0008183472842 0.001160049999 8.303210772e-05 + 138 4 73.73005434 -46.43863378 -46.42629 0.003085943763 0.0005398665621 0.0005297018029 9.43376107e-06 + 139 4 74.33993289 -46.45634184 -46.443301 0.003260210396 0.001019667937 0.001818421568 0.0002031713802 + 140 4 74.20715045 -46.45310823 -46.439002 0.003526558315 0.001120917957 0.001416973535 8.385488569e-05 + 141 4 73.89686848 -46.44426829 -46.432438 0.002957573131 0.001055104762 0.001010469198 5.761635625e-05 + 142 4 73.27773838 -46.42097353 -46.412654 0.002079881801 0.001288759221 0.001801959766 0.0001651013788 + 143 4 74.40027968 -46.45756841 -46.443231 0.003584352368 0.0008139751101 0.001691590967 0.0002012572463 + 144 4 73.86123747 -46.44349423 -46.431513 0.002995307252 0.001345866464 0.001680544852 8.973223822e-05 + 145 4 73.96908649 -46.4465827 -46.435608 0.002743675188 0.0008335711718 0.0009593039143 3.003883792e-05 + 146 4 74.18717232 -46.45311791 -46.437689 0.003857228555 0.0008866863321 0.001217708504 0.0001038986017 + 147 4 73.76897316 -46.43964365 -46.428447 0.002799162257 0.0009977338733 0.002060081552 0.0002905770408 + 148 4 73.9161373 -46.44497446 -46.432255 0.003179865915 0.0006398887731 0.0006274201144 6.119156508e-05 + 149 4 74.36502962 -46.45637695 -46.442315 0.003515487012 0.001024758301 0.002424436842 0.0003681838005 + 150 4 74.11860796 -46.45104156 -46.436613 0.003607140247 0.000542307836 0.0005321240457 4.066199531e-05 + 151 4 73.86741001 -46.44297516 -46.430825 0.003037539169 0.0009095491758 0.001399987143 0.0001307851069 + 152 4 73.94132612 -46.44533403 -46.43312 0.003053508236 0.0005400988731 0.0007272771136 5.413030856e-05 + 153 4 73.9811119 -46.4471904 -46.434347 0.003210848973 0.000834112345 0.001284451634 0.0001304096064 + 154 4 73.82698041 -46.441812 -46.430573 0.002809749911 0.0008428066761 0.001315746176 0.0001159814784 + 155 4 74.70690467 -46.4633092 -46.445665 0.004411050685 0.001032736606 0.00180789159 0.0002150497821 + 156 4 74.08446722 -46.44922009 -46.435898 0.003330523233 0.0008301152485 0.001869300939 0.0002469789816 + 157 4 74.25274774 -46.45452028 -46.442107 0.003103319562 0.0006221717143 0.0006020930161 2.151287814e-05 + 158 4 74.05043726 -46.44881316 -46.434432 0.003595289873 0.000935394397 0.001092982159 7.589095174e-05 + 159 4 74.16653794 -46.45216047 -46.436308 0.003963116556 0.001165997584 0.001839150891 0.0002017849391 + 160 4 73.62293094 -46.43471139 -46.423938 0.00269334756 0.0009282950983 0.001463463016 0.000180643305 + 161 4 73.74948122 -46.43915588 -46.428115 0.00276021901 0.0006455156692 0.0008584497656 7.55521751e-05 + 162 4 73.70731572 -46.4377108 -46.4269 0.00270269938 0.001146432653 0.001845719914 0.0002177014499 + 163 4 73.59054722 -46.43424498 -46.421142 0.003275744005 0.001070285109 0.001309150106 6.310128542e-05 + 164 4 73.85798892 -46.44313986 -46.432233 0.002726715584 0.0007704427761 0.0007253109678 2.47763448e-05 + 165 4 73.86179419 -46.44300648 -46.429408 0.003399621185 0.0008334574138 0.001068327665 6.682328259e-05 + 166 4 74.58468636 -46.46113881 -46.445145 0.003998453263 0.0009654561972 0.001776038288 0.0002133574022 + 167 4 74.02247797 -46.44776714 -46.435868 0.002974783975 0.001172308374 0.002376074704 0.0003537233153 + 168 4 74.20501804 -46.45335725 -46.439663 0.003423563321 0.0005357336262 0.001119403413 0.0001057860993 + 169 4 73.72492498 -46.43827692 -46.428287 0.002497480771 0.001199172385 0.001277000392 3.442241856e-05 + 170 4 73.62492908 -46.43462391 -46.424584 0.002509977081 0.0006543042661 0.0008032957114 4.113075704e-05 + 171 4 73.28647 -46.42133993 -46.413045 0.002073733489 0.001025290729 0.001248322074 5.004200944e-05 + 172 4 74.01119894 -46.44792434 -46.436994 0.002732585037 0.0009408904164 0.001331939188 0.0001513955488 + 173 4 74.45838911 -46.45890245 -46.443604 0.003824612748 0.0008652238227 0.001177046303 0.0001036876526 + 174 4 74.29439096 -46.45481655 -46.439718 0.003774638482 7.937740399e-07 0 2.16900802e-07 + 175 4 74.12581885 -46.45104079 -46.435527 0.003878446585 0.001033999496 0.0009338393866 5.850822543e-05 + 176 4 73.97170625 -46.44716581 -46.434787 0.003094702303 0.00105143136 0.00117329195 5.017476805e-05 + 177 4 74.0799757 -46.44974299 -46.434929 0.003703496372 0.001176626744 0.001349491756 5.454634809e-05 + 178 4 73.74433679 -46.43886251 -46.426499 0.003090876469 0.001072266937 0.001248937949 5.553435395e-05 + 179 4 74.14770713 -46.45110145 -46.437025 0.003519112167 0.0007601930077 0.000938418883 6.871857612e-05 + 180 4 73.80957625 -46.44091488 -46.428937 0.002994471113 0.001060607494 0.001286352984 7.276223993e-05 + 181 4 74.32407369 -46.45577946 -46.442516 0.003315865034 0.0006130126817 0.00094855469 0.0001237589649 + 182 4 73.84764949 -46.44267435 -46.428736 0.003484587227 0.000911405196 0.001424321593 0.0001319990894 + 183 4 73.97111028 -46.44621408 -46.433359 0.003213770377 0.00105498357 0.001276381604 6.679362612e-05 + 184 4 74.25298337 -46.45429983 -46.438799 0.003875208164 0.0007658805245 0.0008186940821 3.523360152e-05 + 185 4 74.36513571 -46.45635746 -46.441993 0.003591114471 0.0008209062573 0.001887735151 0.0002392272527 + 186 4 74.14572274 -46.45131062 -46.439033 0.003069404535 0.0007583547558 0.000821568013 4.304381652e-05 + 187 4 74.11964094 -46.45043541 -46.436967 0.003367102439 0.0009904275431 0.001482323514 0.0001528507361 + 188 4 73.76706483 -46.43970043 -46.427245 0.003113857402 0.001008693124 0.001293885621 8.257977307e-05 + 189 4 74.21830016 -46.45309069 -46.438046 0.003761173369 0.001163548634 0.001627288542 0.0001286952372 + 190 4 73.51075683 -46.43047579 -46.420083 0.002598196459 0.001334826238 0.002395244873 0.0003392003522 + 191 4 74.62704502 -46.46197961 -46.445247 0.004183151952 0.0008490346507 0.001219330964 8.984636471e-05 + 192 4 74.54172989 -46.46048301 -46.446044 0.003609752103 0.0008018137324 0.001305329077 0.0001126246145 + 193 4 74.05152275 -46.4491333 -46.434472 0.003665325337 0.0008288482379 0.0008323340675 5.797426489e-05 + 194 4 74.415732 -46.45806325 -46.44458 0.003370811458 0.0006130005473 0.0009744208536 6.665442457e-05 + 195 4 74.3298536 -46.45570744 -46.441776 0.003482860813 0.001025864999 0.001339231869 0.0001026437708 + 196 4 74.14951222 -46.4511049 -46.436389 0.003678974033 0.001177516538 0.001786741168 0.0001566147241 + 197 4 74.58621137 -46.46129862 -46.446416 0.003720654265 0.0006013411559 0.0006588778339 4.718502347e-05 + 198 4 74.93791818 -46.4668018 -46.449806 0.00424894961 0.001116402695 0.002135055034 0.0002754986993 + 199 4 73.6789527 -46.43686768 -46.427189 0.002419668886 0.0009202462999 0.001050788276 3.832146962e-05 + 200 4 73.72666848 -46.43838466 -46.427857 0.002631914643 0.0009165990157 0.001487666629 0.0001502215332 + 201 4 74.38554824 -46.45730744 -46.44004 0.004316859326 0.0006147078153 0.000757202747 3.9155243e-05 + 202 4 74.09024992 -46.45025082 -46.437214 0.003259205151 0.0008231129726 0.001505586265 0.0001621804725 + 203 4 73.60013606 -46.43396701 -46.422628 0.002834751687 0.0008553071824 0.001601713458 0.0002337321148 + 204 4 74.47827164 -46.45874769 -46.443535 0.003803173496 0.001150644797 0.001590304373 0.0001312331731 + 205 4 74.22558703 -46.45321801 -46.439922 0.00332400241 0.001030412841 0.001530493385 0.0001208769704 + 206 4 74.15291432 -46.45141844 -46.437675 0.003435860488 0.001323882079 0.002440246094 0.0003515236126 + 207 4 74.50981896 -46.45987915 -46.445558 0.003580288446 0.0008016584542 0.00113392416 9.087919987e-05 + 208 4 74.19814905 -46.45309789 -46.439106 0.003497972745 0.001159709423 0.001830731002 0.0002004464566 + 209 4 74.51720313 -46.45968457 -46.443073 0.004152893273 0.0005327789702 0.0005766870902 1.911194502e-05 + 210 4 74.29924604 -46.45529068 -46.4397 0.003897669276 0.0008203203263 0.001204174406 8.707932795e-05 + 211 4 74.09425795 -46.45003681 -46.436374 0.003415702448 0.0008937040833 0.001461656594 0.0001906816264 + 212 4 73.73717548 -46.43887502 -46.426557 0.003079504434 0.0008473433128 0.001359624213 0.0001078467221 + 213 4 73.99983876 -46.44675076 -46.434009 0.003185439127 0.0009993980133 0.001391131194 0.000126864755 + 214 4 74.07916779 -46.4492147 -46.436262 0.003238174472 0.0012911874 0.002503347159 0.0002946038612 + 215 4 73.94744484 -46.44611875 -46.434505 0.00290343674 0.0009930847568 0.001041637173 1.445603912e-05 + 216 4 74.2021224 -46.45267242 -46.438768 0.003476106066 0.0009790326203 0.001098285027 5.900682531e-05 + 217 4 74.20389194 -46.45287405 -46.440254 0.003155011558 0.000544022295 0.0006069892915 4.917760279e-05 + 218 4 73.66782167 -46.43682196 -46.42286 0.003490490768 0.0005521691626 0.0007365242698 6.657586229e-05 + 219 4 73.46349993 -46.42843317 -46.418078 0.002588793565 0.001215695581 0.002028412187 0.0002117690018 + 220 4 74.30307454 -46.4550988 -46.440513 0.003646449145 0.0008205758242 0.001158189967 0.0001100363351 + 221 4 73.21819832 -46.41838059 -46.409824 0.002139146493 0.000869266422 0.001759573812 0.0002125030798 + 222 4 74.35772636 -46.45658501 -46.440329 0.004064003571 0.0006179175895 0.0009534044263 8.737056687e-05 + 223 4 74.17615527 -46.45177345 -46.43773 0.003510863227 0.0007631782432 0.000926180328 6.446678544e-05 + 224 4 73.43860935 -46.42775851 -46.416525 0.002808376504 0.0006623120602 0.0007573664899 4.251238593e-05 + 225 4 74.31356506 -46.45553467 -46.440293 0.003810417423 0.0008201865047 0.0007725386722 1.244768931e-05 + 226 4 74.25452523 -46.45450407 -46.43839 0.004028516496 0.0006244313724 0.0005612022808 1.898089464e-05 + 227 4 74.27331932 -46.45546024 -46.438916 0.004136061164 0.0008098610529 0.001650878554 0.0001889274542 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.8565431 -279.068761 0.00884241053 1.256467488 1.756353161 0.05147748088 - 229 24 828.0362386 -279.8906755 -279.784296 0.004432481137 0.9837376748 0.9057668891 0.04530617567 - 230 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520363 0.001565946359 0.02630584952 - 231 24 828.0362386 -279.6358341 -279.584238 0.002149836895 1.366345904 1.035572248 0.05866362655 - 232 24 828.0362386 -279.8906788 -279.784283 0.004433158764 0.9837304986 0.9056396189 0.04530264792 - 233 24 828.0362386 -279.2626857 -279.302158 0.001644679061 1.823229154 1.771965137 0.06079521213 - 234 24 828.0362386 -279.6168583 -279.55564 0.002550761293 1.59474416 1.405626506 0.05621460711 - 235 24 828.0362386 -279.0247621 -279.246939 0.009257370765 1.056637844 0.4813964151 0.05829919761 - 236 24 828.0362386 -279.2626907 -279.302157 0.001644429805 1.823236869 1.771953347 0.06079389345 - 237 24 828.0362386 -279.0246102 -279.246935 0.009263534933 1.057239919 0.4809484798 0.05825124616 - 238 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891464 0.01060549839 0.02624925791 - 239 24 828.0362386 -279.6357451 -279.584237 0.002146171098 1.367397194 1.035836121 0.05866158171 - 240 24 828.0362386 -278.9679742 -279.124427 0.006518865028 1.537792854 1.809545887 0.06158995045 - 241 24 828.0362386 -279.3090023 -279.379366 0.002931819836 1.425872718 0.8982692706 0.05974280483 - 242 24 828.0362386 -279.308967 -279.37937 0.002933459274 1.426108897 0.898081355 0.05974851115 - 243 24 828.0362386 -278.9679713 -279.124427 0.006518985491 1.537782059 1.809523374 0.06159009503 - 244 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520374 0.001570374478 0.02630362414 - 245 24 828.0362386 -279.8927779 -279.79264 0.004172411542 0.9365672266 0.8392614852 0.04790551261 - 246 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891453 0.01060243293 0.02624942801 - 247 24 828.0362386 -278.9127235 -279.206496 0.01224052222 0.6560211144 0.005326518563 0.04091291383 - 248 24 828.0362386 -279.6168634 -279.55564 0.00255097697 1.594743654 1.4056319 0.05621531428 - 249 24 828.0362386 -279.8927868 -279.79264 0.004172783713 0.9364926305 0.8392625708 0.04790471101 + 228 24 828.0362386 -278.841059 -279.068761 0.009487584525 2.72614833 1.756353161 0.06344242408 + 229 24 828.0362386 -280.0438878 -279.784296 0.01081632666 1.025836721 0.9057668891 0.03431923951 + 230 24 828.0362386 -280.1389453 -279.901657 0.009887012289 0.3820871277 0.001565946359 0.02063932785 + 231 24 828.0362386 -279.7578636 -279.584238 0.007234401488 1.64648385 1.035572248 0.0631725447 + 232 24 828.0362386 -280.0438906 -279.784283 0.01081698239 1.025825727 0.9056396189 0.03433378444 + 233 24 828.0362386 -279.2779929 -279.302158 0.001006878324 2.597392679 1.771965137 0.07498220005 + 234 24 828.0362386 -279.7119341 -279.55564 0.006512253793 2.085996291 1.405626506 0.06414554104 + 235 24 828.0362386 -279.1342145 -279.246939 0.0046968562 1.71457265 0.4813964151 0.09091187564 + 236 24 828.0362386 -279.2779974 -279.302157 0.001006648695 2.597391427 1.771953347 0.07498197786 + 237 24 828.0362386 -279.1342234 -279.246935 0.004696314982 1.714140478 0.4809484798 0.09087970171 + 238 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173916 0.01060549839 0.02057247804 + 239 24 828.0362386 -279.7581378 -279.584237 0.007245867803 1.645952076 1.035836121 0.06318595996 + 240 24 828.0362386 -278.9562357 -279.124427 0.007007970806 2.699607312 1.809545887 0.07438805388 + 241 24 828.0362386 -279.4052861 -279.379366 0.001080005822 1.874556379 0.8982692706 0.08646597374 + 242 24 828.0362386 -279.4051598 -279.37937 0.001074576375 1.874858015 0.898081355 0.08649972049 + 243 24 828.0362386 -278.9562335 -279.124427 0.007008064278 2.69960878 1.809523374 0.07438948099 + 244 24 828.0362386 -280.1389453 -279.901657 0.009887012288 0.3820871302 0.001570374478 0.02063719036 + 245 24 828.0362386 -280.0482206 -279.79264 0.01064919009 0.9069086412 0.8392614852 0.03243660465 + 246 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173892 0.01060243293 0.02057250605 + 247 24 828.0362386 -279.0366629 -279.206496 0.007076380652 1.638514504 0.005326518563 0.08048169608 + 248 24 828.0362386 -279.7119391 -279.55564 0.006512462147 2.085987982 1.4056319 0.06414587415 + 249 24 828.0362386 -280.0482407 -279.79264 0.0106500307 0.9067923341 0.8392625708 0.03242814737 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -344.9649936 -345.175835 0.007028045401 1.824277067 1.057395322 0.06767088379 - 251 30 1075.650827 -346.6372643 -346.361714 0.009185008801 1.212447793 1.220284939 0.0518228667 - 252 30 1075.650827 -346.0996806 -345.795524 0.01013855364 2.074559425 2.112860875 0.05606480427 - 253 30 1075.650827 -344.7280048 -345.164602 0.01455323871 2.055944476 1.765832199 0.05453853965 - 254 30 1075.650827 -346.8075702 -346.593523 0.007134907583 0.7292885354 0.01148867129 0.05478892337 - 255 30 1075.650827 -346.6119066 -346.396186 0.007190686192 1.417586653 0.9954683928 0.06448697912 - 256 30 1075.650827 -344.9278501 -345.319406 0.01305186302 2.486024454 1.772040852 0.0604078804 - 257 30 1075.650827 -345.4538275 -345.594794 0.004698882831 2.654360962 1.516014157 0.07318802801 - 258 30 1075.650827 -346.0897545 -345.98566 0.00346981812 2.222056549 1.406252265 0.07377719261 - 259 30 1075.650827 -345.5371748 -345.383994 0.005106027107 1.94279858 0.963574308 0.06626681948 - 260 30 1075.650827 -346.8076152 -346.582564 0.007501706217 0.7295008894 0.0126740587 0.05485193126 - 261 30 1075.650827 -345.3513957 -345.452139 0.003358110458 3.516505089 2.787719406 0.0833138344 - 262 30 1075.650827 -346.8075728 -346.593523 0.007134993308 0.7292713747 0.01148834 0.05478814795 - 263 30 1075.650827 -345.4031291 -345.281949 0.004039338109 2.350924882 1.873142686 0.06504604962 - 264 30 1075.650827 -346.0710525 -345.928661 0.004746382876 2.71395353 2.100874472 0.07900720207 - 265 30 1075.650827 -344.7648319 -345.111657 0.01156083551 3.420290291 3.358068319 0.07195517952 - 266 30 1075.650827 -346.6271168 -346.367123 0.008666459828 1.309083618 1.335797131 0.05280244013 - 267 30 1075.650827 -346.8076239 -346.582565 0.007501963803 0.7290674311 0.01254743735 0.0548415869 - 268 30 1075.650827 -344.558886 -344.91356 0.01182246624 2.831191281 3.441834403 0.07248927525 - 269 30 1075.650827 -346.1710422 -345.836703 0.01114463898 1.766439383 1.608769148 0.05038575671 - 270 30 1075.650827 -344.8031917 -344.984307 0.006037177924 2.373757277 2.542628782 0.0689962124 - 271 30 1075.650827 -346.619144 -346.393931 0.007507101293 1.53744705 1.211680725 0.0666772296 + 250 30 1075.650827 -344.9605862 -345.175835 0.007174959837 2.758670887 1.057395322 0.1516335514 + 251 30 1075.650827 -346.7372372 -346.361714 0.01251743884 1.674795443 1.220284939 0.09596890025 + 252 30 1075.650827 -346.1686185 -345.795524 0.0124364846 2.551456269 2.112860875 0.10755288 + 253 30 1075.650827 -344.7305027 -345.164602 0.01446997792 3.364761799 1.765832199 0.1653996186 + 254 30 1075.650827 -346.8954513 -346.593523 0.01006427501 1.339499116 0.01148867129 0.08728300098 + 255 30 1075.650827 -346.7069529 -346.396186 0.01035889573 1.846653973 0.9954683928 0.0997929511 + 256 30 1075.650827 -344.9126927 -345.319406 0.01355711079 3.783666896 1.772040852 0.183536504 + 257 30 1075.650827 -345.4584504 -345.594794 0.004544785997 3.694055476 1.516014157 0.1747792949 + 258 30 1075.650827 -346.1486771 -345.98566 0.005433902737 2.934925448 1.406252265 0.1397537989 + 259 30 1075.650827 -345.5181007 -345.383994 0.004470222189 2.558293533 0.963574308 0.1353120364 + 260 30 1075.650827 -346.895074 -346.582564 0.0104170008 1.340303189 0.0126740587 0.08735504366 + 261 30 1075.650827 -345.1232455 -345.452139 0.01096311785 4.843836486 2.787719406 0.1587318223 + 262 30 1075.650827 -346.8954616 -346.593523 0.01006462081 1.339471698 0.01148834 0.08728175903 + 263 30 1075.650827 -345.3878123 -345.281949 0.00352877514 3.043883494 1.873142686 0.1266226476 + 264 30 1075.650827 -346.0211337 -345.928661 0.003082421722 3.704012513 2.100874472 0.1385926707 + 265 30 1075.650827 -344.4666474 -345.111657 0.021500321 5.06094108 3.358068319 0.1556709809 + 266 30 1075.650827 -346.7313839 -346.367123 0.01214203028 1.743704873 1.335797131 0.09640035849 + 267 30 1075.650827 -346.8950084 -346.582565 0.01041477963 1.340257775 0.01254743735 0.08735401526 + 268 30 1075.650827 -344.3283906 -344.91356 0.01950564676 4.516603813 3.441834403 0.1385132972 + 269 30 1075.650827 -346.2085632 -345.836703 0.01239534037 2.265804505 1.608769148 0.1081261351 + 270 30 1075.650827 -344.700705 -344.984307 0.00945340055 3.625655523 2.542628782 0.1276641401 + 271 30 1075.650827 -346.7005544 -346.393931 0.01022078085 2.065166533 1.211680725 0.1018842139 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.231809 -1105.601723 0.003699138194 31.93361219 31.39853886 0.3605924612 - 273 100 2002.996789 -1100.048286 -1099.673012 0.003752740408 34.04382223 32.03167218 0.3801389343 - 274 100 2002.996789 -1122.950971 -1121.31506 0.01635910776 20.51802979 20.81076453 0.3053007331 + 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840494819 33.67286931 31.39853886 0.5196524452 + 273 100 2002.996789 -1100.916702 -1099.673012 0.01243690338 34.89744975 32.03167218 0.5697884714 + 274 100 2002.996789 -1125.248108 -1121.31506 0.0393304842 23.10428082 20.81076453 0.4236223838 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -279.9855174 -279.911828 0.00307039097 0.543288937 0.002753093533 0.02662369048 - 276 48 1756.536679 -553.720609 -555.359452 0.0341425618 1.32792499 0.003020630398 0.05062733253 - 277 40 1394.433693 -459.4032432 -459.216162 0.004677029808 5.707232519 5.0461364 0.06575417121 - 278 40 1394.433693 -460.9406827 -461.144076 0.005084831715 1.226813498 0.005582740008 0.05122491857 - 279 24 828.0362197 -279.8655605 -279.635146 0.009600605095 1.408377316 1.288799837 0.01913613462 - 280 30 1075.65076 -346.8075697 -346.592525 0.007168155546 0.7292894102 0.008446203407 0.05455582493 - 281 30 1075.65076 -346.0293205 -345.744506 0.009493817024 3.606285447 3.124961367 0.05701335452 + 275 24 828.0362197 -280.1388649 -279.911828 0.009459871579 0.3833166854 0.002753093533 0.02099588504 + 276 48 1756.536679 -551.9765069 -555.359452 0.07047802342 5.695770456 0.003020630398 0.1710474837 + 277 40 1394.433693 -457.8965908 -459.216162 0.03298928103 6.476050258 5.0461364 0.1141155334 + 278 40 1394.433693 -459.4317425 -461.144076 0.04280833672 2.948762274 0.005582740008 0.1122771175 + 279 24 828.0362197 -279.9357878 -279.635146 0.01252674305 2.282528657 1.288799837 0.04892859515 + 280 30 1075.65076 -346.8954518 -346.592525 0.01009755978 1.339498644 0.008446203407 0.08713648041 + 281 30 1075.65076 -345.7511061 -345.744506 0.0002200020602 4.894457811 3.124961367 0.1246204548 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -67.00211072 -66.990732 0.001422340526 2.651635999e-14 0 4.496299415e-15 - 283 8 97.336 -72.96680397 -72.957807 0.00112462123 4.138151186e-13 0 6.631061533e-14 - 284 8 140.608 -94.17243561 -94.145745 0.003336326154 1.673692449e-13 0 2.404187472e-14 - 285 8 148.877 -94.5247675 -94.554682 0.003739312923 1.177295187e-13 0 1.964763325e-14 - 286 8 103.823 -79.40278453 -79.438363 0.004447308954 3.694816886e-13 0 6.439453841e-14 - 287 8 287.496 -69.64880149 -69.627817 0.002623060816 2.224194614e-14 0 3.564010735e-15 - 288 8 226.981 -82.58574187 -82.604907 0.002395640945 2.457311331e-14 0 3.26903369e-15 - 289 8 64 14.91754976 14.89048 0.003383720235 1.617184826e-12 0 2.671720383e-13 - 290 8 157.464 -94.2925378 -94.367599 0.009382649855 6.644959591e-14 0 1.107198171e-14 - 291 8 195.112 -89.21981891 -89.248227 0.003551011564 4.812363832e-14 0 7.213657893e-15 - 292 8 205.379 -87.19055643 -87.211997 0.002680071448 5.441242046e-14 0 9.816384952e-15 - 293 8 166.375 -93.58572611 -93.66897 0.01040548664 6.884833673e-14 0 1.177896312e-14 - 294 8 68.921 -8.066154085 -7.989166 0.009623510566 1.649852842e-12 0 2.642371793e-13 - 295 8 216 -84.963451 -84.982834 0.002422875025 2.491328031e-14 0 3.749941648e-15 - 296 8 175.616 -92.47115424 -92.536373 0.008152344748 7.201502359e-14 0 1.123793958e-14 - 297 8 74.088 -26.75167854 -26.77612 0.003055181999 1.193084873e-12 0 1.92865237e-13 - 298 8 250.047 -77.53664632 -77.544107 0.0009325849132 2.307666185e-14 0 3.635711645e-15 - 299 8 238.328 -80.09858767 -80.114217 0.001953666808 4.462620321e-14 0 6.223366295e-15 - 300 8 79.507 -42.08958939 -42.143041 0.006681451198 9.257392066e-13 0 1.61989823e-13 - 301 8 185.193 -90.99870998 -91.040671 0.005245127037 5.425124507e-14 0 8.470682662e-15 - 302 8 110.592 -84.43239362 -84.499231 0.008354672769 2.922476594e-13 0 4.951739741e-14 - 303 8 328.509 -61.71305818 -61.825173 0.01401435208 1.975787159e-14 0 2.944967659e-15 - 304 8 125 -91.17544063 -91.156873 0.002320953406 1.373431141e-13 0 2.120726391e-14 - 305 8 85.184 -54.66314991 -54.658744 0.0005507393391 6.498019988e-13 0 1.03139951e-13 - 306 8 274.625 -72.29366725 -72.277255 0.002051530782 2.719756268e-14 0 4.215441288e-15 - 307 8 262.144 -74.92789985 -74.923334 0.0005707312568 2.09774975e-14 0 3.177043718e-15 - 308 8 91.125 -64.83470334 -64.798066 0.00457966782 5.72434976e-13 0 8.216595723e-14 - 309 8 132.651 -93.09990078 -93.048342 0.006444846928 2.069825319e-13 0 3.182927816e-14 - 310 8 314.432 -64.35708568 -64.38702 0.003741790297 3.663453064e-14 0 5.697289325e-15 - 311 8 117.649 -88.30639533 -88.352871 0.005809459346 2.91835844e-13 0 4.497446889e-14 + 282 8 300.763 -66.50302875 -66.990732 0.06096290654 2.070805005e-14 0 3.631153386e-15 + 283 8 97.336 -72.7500097 -72.957807 0.0259746619 1.511672159e-13 0 2.34376219e-14 + 284 8 140.608 -94.15533159 -94.145745 0.001198324285 4.305382145e-14 0 7.202015931e-15 + 285 8 148.877 -94.40707976 -94.554682 0.01845027963 6.136765249e-14 0 9.639893091e-15 + 286 8 103.823 -79.45083183 -79.438363 0.001558603801 1.609809698e-13 0 2.60299852e-14 + 287 8 287.496 -69.43914663 -69.627817 0.02358379567 1.679738342e-14 0 2.405958061e-15 + 288 8 226.981 -83.07759075 -82.604907 0.05908546842 1.915338855e-14 0 3.19969428e-15 + 289 8 64 14.38834338 14.89048 0.06276707694 2.845182834e-13 0 4.143528619e-14 + 290 8 157.464 -94.12106502 -94.367599 0.03081674698 5.687176521e-14 0 8.093288733e-15 + 291 8 195.112 -89.39236137 -89.248227 0.01801679589 1.96773723e-14 0 2.981507011e-15 + 292 8 205.379 -87.50415026 -87.211997 0.03651915708 1.790014153e-14 0 2.869444878e-15 + 293 8 166.375 -93.42125042 -93.66897 0.03096494702 3.451919285e-14 0 5.078779068e-15 + 294 8 68.921 -8.019333013 -7.989166 0.00377087664 3.170493305e-13 0 5.512970871e-14 + 295 8 216 -85.39060669 -84.982834 0.05097158636 1.480632601e-14 0 2.551713885e-15 + 296 8 175.616 -92.37850184 -92.536373 0.0197338953 4.210923433e-14 0 7.366403503e-15 + 297 8 74.088 -26.52314908 -26.77612 0.03162136555 2.834024822e-13 0 4.449131336e-14 + 298 8 250.047 -77.95455872 -77.544107 0.05130646502 1.025536434e-14 0 1.6376226e-15 + 299 8 238.328 -80.59031989 -80.114217 0.05951286173 2.062607247e-14 0 3.232026083e-15 + 300 8 79.507 -41.81723351 -42.143041 0.04072593647 1.873388141e-13 0 3.220411762e-14 + 301 8 185.193 -91.02736747 -91.040671 0.001662941488 2.121249823e-14 0 3.546388897e-15 + 302 8 110.592 -84.779921 -84.499231 0.0350862494 6.310661738e-14 0 1.028675525e-14 + 303 8 328.509 -60.69292471 -61.825173 0.1415310366 2.084564541e-14 0 3.412598138e-15 + 304 8 125 -91.53133046 -91.156873 0.04680718267 4.773938494e-14 0 7.628169861e-15 + 305 8 85.184 -54.31160005 -54.658744 0.04339299433 2.310159953e-13 0 3.878047002e-14 + 306 8 274.625 -72.3485476 -72.277255 0.008911575333 4.228157489e-15 0 7.178394468e-16 + 307 8 262.144 -75.1975391 -74.923334 0.03427563809 6.697991002e-15 0 1.186384096e-15 + 308 8 91.125 -64.47776052 -64.798066 0.04003818449 1.200414571e-13 0 2.078500884e-14 + 309 8 132.651 -93.23477035 -93.048342 0.02330354336 5.474054227e-14 0 9.286802922e-15 + 310 8 314.432 -63.57553771 -64.38702 0.1014352867 4.52512488e-15 0 7.37955468e-16 + 311 8 117.649 -88.79067691 -88.352871 0.05472573815 7.294269496e-14 0 1.208396102e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.68511674 -16.763625 0.03925413136 2.264419547e-15 0 7.401486831e-16 - 313 2 13.824 16.36897512 16.314145 0.02741506046 1.276566703e-12 0 4.09746311e-13 - 314 2 27 -21.21187309 -21.209071 0.001401043567 5.024293136e-14 0 1.657932212e-14 - 315 2 21.952 -15.77028666 -15.780524 0.005118671171 3.088780127e-13 0 1.196080272e-13 - 316 2 24.389 -19.01259482 -19.002205 0.005194909925 5.762720599e-14 0 1.881828027e-14 - 317 2 29.791 -22.64604984 -22.620568 0.01274091911 3.657742603e-14 0 1.065814104e-14 - 318 2 15.625 4.054805397 4.096885 0.02103980173 1.189273226e-12 0 3.611925573e-13 - 319 2 10.648 56.26548696 56.26276 0.001363481826 4.717097082e-12 0 1.573778145e-12 - 320 2 46.656 -22.58541626 -22.585113 0.0001516282628 5.19489476e-14 0 2.10202226e-14 - 321 2 50.653 -21.79073862 -21.795501 0.002381191888 5.958081968e-15 0 2.072416313e-15 - 322 2 12.167 33.08450329 33.110078 0.01278735434 8.874675925e-14 0 3.3158661e-14 - 323 2 54.872 -20.87707002 -20.885998 0.004463988191 1.053235412e-14 0 3.950543596e-15 - 324 2 39.304 -23.5812516 -23.601336 0.01004220206 4.49386684e-14 0 1.421085472e-14 - 325 2 42.875 -23.20441324 -23.207313 0.001449878075 1.421085472e-14 0 4.736951572e-15 - 326 2 59.319 -19.88594934 -19.898089 0.006069829158 3.244411908e-14 0 1.261028319e-14 - 327 2 32.768 -23.42516447 -23.405474 0.009845236296 5.364480014e-14 0 2.131628207e-14 - 328 2 17.576 -4.79574662 -4.781324 0.007211310011 1.842793647e-13 0 6.217248938e-14 - 329 2 64 -18.84572718 -18.864936 0.009604411802 2.962444526e-15 0 9.62193288e-16 - 330 2 68.921 -17.77479849 -17.813086 0.01914375282 2.264419547e-15 0 7.401486831e-16 - 331 2 19.683 -11.16052541 -11.197201 0.0183377973 1.664570528e-13 0 6.75015599e-14 - 332 2 35.937 -23.68631826 -23.696705 0.005193369583 3.09718398e-14 0 1.184237893e-14 + 312 2 74.088 -16.41904747 -16.763625 0.1722887642 6.280369835e-16 0 1.480297366e-16 + 313 2 13.824 16.22924421 16.314145 0.04245039628 5.418579475e-13 0 1.921425981e-13 + 314 2 27 -21.21097711 -21.209071 0.0009530541749 1.406385731e-20 0 4.926438324e-21 + 315 2 21.952 -15.82599793 -15.780524 0.02273696417 1.519568058e-13 0 5.939693182e-14 + 316 2 24.389 -19.01309058 -19.002205 0.005442788415 1.715070279e-14 0 7.001343949e-15 + 317 2 29.791 -22.67048777 -22.620568 0.0249598862 1.447213082e-14 0 5.773159728e-15 + 318 2 15.625 4.09580239 4.096885 0.000541304822 7.09075162e-14 0 2.460069185e-14 + 319 2 10.648 56.21520102 56.26276 0.0237794897 5.714115892e-13 0 1.989103326e-13 + 320 2 46.656 -22.54194178 -22.585113 0.02158560863 5.178925639e-15 0 2.072416313e-15 + 321 2 50.653 -21.73865047 -21.795501 0.02842526716 1.776356839e-15 0 5.921189465e-16 + 322 2 12.167 33.26085584 33.110078 0.07538892226 1.853008459e-13 0 4.618527782e-14 + 323 2 54.872 -20.80030781 -20.885998 0.04284509578 4.945168153e-15 0 1.776356839e-15 + 324 2 39.304 -23.54386901 -23.601336 0.0287334932 4.615110447e-15 0 1.480297366e-15 + 325 2 42.875 -23.16144783 -23.207313 0.0229325837 1.256073967e-15 0 2.960594732e-16 + 326 2 59.319 -19.76694673 -19.898089 0.06557113644 3.38994561e-14 0 1.376676551e-14 + 327 2 32.768 -23.46365392 -23.405474 0.02908995949 1.404684427e-14 0 5.69914486e-15 + 328 2 17.576 -4.670020201 -4.781324 0.05565189926 7.497614828e-14 0 2.324066865e-14 + 329 2 64 -18.67254284 -18.864936 0.0961965785 8.881784197e-16 0 2.960594732e-16 + 330 2 68.921 -17.54726712 -17.813086 0.132909438 1.986027323e-15 0 5.921189465e-16 + 331 2 19.683 -11.12327166 -11.197201 0.03696466895 2.353149064e-14 0 8.474702421e-15 + 332 2 35.937 -23.68985458 -23.696705 0.003425209136 1.008776768e-14 0 2.664535259e-15 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.0530601 -19.075994 0.00573347424 4.870371327e-13 0 1.158494597e-13 - 334 4 140.608 -34.89181988 -34.873619 0.004550220471 3.571521848e-16 0 6.145437519e-17 - 335 4 97.336 -44.0023309 -43.950003 0.01308197621 1.258804826e-14 0 3.086324954e-15 - 336 4 54.872 -41.09543083 -40.991909 0.02588045765 7.511529054e-14 0 1.643072252e-14 - 337 4 59.319 -43.50775917 -43.453929 0.01345754157 1.48328674e-13 0 3.591347416e-14 - 338 4 103.823 -42.71001295 -42.686077 0.005983988388 1.158954979e-14 0 2.702058254e-15 - 339 4 148.877 -33.23623206 -33.224653 0.002894765836 3.760274875e-15 0 8.828209033e-16 - 340 4 42.875 -26.80205389 -26.862709 0.01516377827 1.89090911e-13 0 4.283726152e-14 - 341 4 195.112 -25.58225506 -25.519883 0.01559301548 9.021076414e-17 0 1.300620875e-17 - 342 4 32.768 3.439113073 3.463071 0.005989481831 5.149794242e-13 0 1.212085987e-13 - 343 4 157.464 -31.61362058 -31.59595 0.004417644795 1.924210302e-15 0 4.524687152e-16 - 344 4 64 -45.07795443 -45.100466 0.005627893676 8.514576411e-14 0 2.04250796e-14 - 345 4 68.921 -46.02881398 -46.052258 0.005861004125 3.112390759e-14 0 6.640644387e-15 - 346 4 166.375 -30.036061 -30.001189 0.008718001183 2.021500767e-15 0 4.889815791e-16 - 347 4 216 -22.76239204 -22.8504 0.02200199108 1.362634334e-17 0 1.605879963e-18 - 348 4 35.937 -9.171320375 -9.164691 0.001657343655 9.474410518e-13 0 2.141435177e-13 - 349 4 205.379 -24.16544409 -24.150343 0.003775271327 7.126159632e-17 0 9.892077977e-18 - 350 4 74.088 -46.43582521 -46.426795 0.002257552775 2.937909011e-14 0 6.608476981e-15 - 351 4 175.616 -28.50766632 -28.451145 0.01413033122 1.241622685e-14 0 3.379996616e-15 - 352 4 27 40.3876743 40.341566 0.01152707469 9.429935267e-13 0 2.463954797e-13 - 353 4 29.791 19.56248847 19.617912 0.01385588305 1.979869349e-12 0 5.348169824e-13 - 354 4 185.193 -27.02575652 -26.954384 0.01784312891 7.327716062e-17 0 1.026317441e-17 - 355 4 79.507 -46.37114198 -46.323696 0.01186149579 3.510812338e-14 0 9.471312029e-15 - 356 4 85.184 -45.90296 -45.828947 0.01850324956 8.279161442e-14 0 2.294426778e-14 - 357 4 125 -38.2088675 -38.16029 0.01214437563 1.094273598e-14 0 3.093989755e-15 - 358 4 46.656 -32.88896973 -32.919741 0.007692818206 3.722873472e-13 0 9.33252318e-14 - 359 4 110.592 -41.29854704 -41.272675 0.006468010849 3.124001447e-14 0 8.656937841e-15 - 360 4 117.649 -39.8007555 -39.753322 0.01185837394 6.979305395e-15 0 1.480935345e-15 - 361 4 50.653 -37.59507535 -37.547435 0.01191008722 1.626035248e-13 0 4.03236472e-14 - 362 4 132.651 -36.55944776 -36.52595 0.008374440174 3.586800027e-15 0 8.642625101e-16 - 363 4 91.125 -45.09230638 -45.016087 0.01905484377 1.010713419e-14 0 2.218133085e-15 + 333 4 39.304 -19.04121552 -19.075994 0.008694620252 6.149369336e-14 0 1.428891727e-14 + 334 4 140.608 -35.2532829 -34.873619 0.09491597585 7.957989219e-17 0 1.134599802e-17 + 335 4 97.336 -43.9090385 -43.950003 0.01024112443 7.574797037e-15 0 1.788016838e-15 + 336 4 54.872 -41.05446227 -40.991909 0.01563831745 1.796862215e-14 0 4.435977049e-15 + 337 4 59.319 -43.40999789 -43.453929 0.01098277722 1.046405685e-13 0 2.961707847e-14 + 338 4 103.823 -42.63532355 -42.686077 0.01268836179 3.517805391e-15 0 6.656576249e-16 + 339 4 148.877 -33.58964547 -33.224653 0.09124811866 2.796922432e-17 0 3.296204697e-18 + 340 4 42.875 -26.84997559 -26.862709 0.003183352242 4.993644842e-14 0 1.246283169e-14 + 341 4 195.112 -25.57828561 -25.519883 0.01460065321 6.262788848e-18 0 7.380767439e-19 + 342 4 32.768 3.274215362 3.463071 0.04721390959 9.948372023e-14 0 2.374605142e-14 + 343 4 157.464 -31.91218765 -31.59595 0.07905941145 3.590442174e-17 0 4.231376681e-18 + 344 4 64 -45.05473725 -45.100466 0.01143218814 7.562525825e-15 0 1.666864843e-15 + 345 4 68.921 -46.04331303 -46.052258 0.00223624348 6.855212567e-15 0 1.378349022e-15 + 346 4 166.375 -30.24680982 -30.001189 0.06140520551 2.79275228e-16 0 5.521613788e-17 + 347 4 216 -22.95485573 -22.8504 0.0261139317 8.601683942e-17 0 1.387778781e-17 + 348 4 35.937 -9.215415972 -9.164691 0.01268124304 4.969532234e-14 0 1.263413564e-14 + 349 4 205.379 -24.20645976 -24.150343 0.01402919094 2.781506571e-18 0 3.27803693e-19 + 350 4 74.088 -46.44951294 -46.426795 0.005679485175 2.85713622e-15 0 6.197108218e-16 + 351 4 175.616 -28.6196086 -28.451145 0.04211589966 1.86333623e-14 0 5.371024787e-15 + 352 4 27 40.45415394 40.341566 0.02814698381 1.551476694e-13 0 3.460228053e-14 + 353 4 29.791 19.42166569 19.617912 0.04906157638 1.634591539e-13 0 3.962354174e-14 + 354 4 185.193 -27.05578107 -26.954384 0.02534926785 2.245157412e-16 0 3.780164124e-17 + 355 4 79.507 -46.36425383 -46.323696 0.01013945845 2.859655697e-15 0 5.273443409e-16 + 356 4 85.184 -45.86352273 -45.828947 0.008643931747 2.873384493e-14 0 8.068879454e-15 + 357 4 125 -38.44027502 -38.16029 0.06999625451 1.884407822e-15 0 4.441941036e-16 + 358 4 46.656 -32.9716863 -32.919741 0.01298632582 9.519985681e-14 0 2.466053981e-14 + 359 4 110.592 -41.29864314 -41.272675 0.006492034437 5.006706748e-14 0 1.431785829e-14 + 360 4 117.649 -39.91686354 -39.753322 0.04088538616 6.682640242e-15 0 1.556171529e-15 + 361 4 50.653 -37.65718146 -37.547435 0.02743661618 1.888595639e-14 0 4.827446313e-15 + 362 4 132.651 -36.87810682 -36.52595 0.08803920495 3.379801177e-17 0 3.983133886e-18 + 363 4 91.125 -45.01844386 -45.016087 0.0005892156793 6.396592464e-15 0 1.477601422e-15 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 289b4f5778..02d9f823fc 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 -Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 -Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 -Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 -GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 -GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 -Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 -Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.003373 0.006207 0.096395 0.176283 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/in.pod index 20f8556450..5d2d646835 100644 --- a/examples/PACKAGES/pod/Ta/in.pod +++ b/examples/PACKAGES/pod/Ta/in.pod @@ -1,13 +1,13 @@ -# Demonstrate POD potential for InP +# Demonstrate POD Ta potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.816 +variable a equal 3.316 units metal -# generate the box and atom positions using a FCC lattice +# generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable ny equal ${nrep} @@ -22,9 +22,10 @@ create_atoms 1 box mass 1 180.88 + # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta # Setup output diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 index 95ef4b7025..2b9c569949 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task fitpod Ta_param.pod Ta_data.pod @@ -9,15 +9,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -26,12 +26,12 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Data File **************** @@ -82,8 +82,8 @@ maximum number of atoms: 100 maximum number of atoms in periodic domain: 100 maximum number of atoms in extended domain: 2700 maximum number of neighbors in extended domain: 270000 -size of double memory: 449748 -size of descriptor matrix: 62 x 62 +size of double memory: 232128 +size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** Configuration: # 1 @@ -100,20 +100,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 -Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169 -Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 -Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 -GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 -GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819 -Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 -Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.003373 0.006207 0.096395 0.176283 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 index 67c033bbfc..2b9c569949 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task fitpod Ta_param.pod Ta_data.pod @@ -9,15 +9,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -26,12 +26,12 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Data File **************** @@ -82,8 +82,8 @@ maximum number of atoms: 100 maximum number of atoms in periodic domain: 100 maximum number of atoms in extended domain: 2700 maximum number of neighbors in extended domain: 270000 -size of double memory: 449748 -size of descriptor matrix: 62 x 62 +size of double memory: 232128 +size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** Configuration: # 1 @@ -100,20 +100,20 @@ Configuration: # 301 --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173 -Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028 -Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168 -Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005 -Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194 -GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895 -GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550 -Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820 -Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693 -Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.003373 0.006207 0.096395 0.176283 +All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 index bbcecb03ad..b32649c492 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Demonstrate bispectrum computes @@ -35,7 +35,7 @@ Created orthogonal box = (0 0 0) to (4 4 4) create_atoms 2 box Created 16 atoms using lattice units in orthogonal box = (0 0 0) to (4 4 4) - create_atoms CPU = 0.002 seconds + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -58,15 +58,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -75,16 +75,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -97,15 +97,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -114,16 +114,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -139,15 +139,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -156,16 +156,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -180,15 +180,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -197,16 +197,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -217,7 +217,7 @@ total number of elements for PCA centroids: 0 #dump mydump_dd all custom 1000 dump_dd id c_dd[*] variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor -fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt +fix ldprint all print 1 "${sample_ld1}" run ${nsteps} run 0 @@ -259,13 +259,13 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -0.265074145878138 +0.344594831165384 Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 0 0 0 0 -Loop time of 3.232e-06 on 1 procs for 0 steps with 16 atoms +Loop time of 1.207e-06 on 1 procs for 0 steps with 16 atoms -154.7% CPU use with 1 MPI tasks x 1 OpenMP threads +165.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -275,7 +275,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.232e-06 | | |100.00 +Other | | 1.207e-06 | | |100.00 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 index 6d34e6c9fa..f72962432d 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1 @@ -1,16 +1,16 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task -# Demonstrate POD potential for InP +# Demonstrate POD Ta potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.816 +variable a equal 3.316 units metal -# generate the box and atom positions using a FCC lattice +# generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable nx equal 4 @@ -22,25 +22,26 @@ variable nz equal 4 boundary p p p lattice bcc $a -lattice bcc 3.816 -Lattice spacing in x,y,z = 3.816 3.816 3.816 +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 region box block 0 ${nx} 0 ${ny} 0 ${nz} region box block 0 4 0 ${ny} 0 ${nz} region box block 0 4 0 4 0 ${nz} region box block 0 4 0 4 0 4 create_box 1 box -Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) create_atoms CPU = 0.001 seconds mass 1 180.88 + # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 @@ -48,15 +49,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -65,16 +66,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -102,40 +103,40 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 - binsize = 3, bins = 6 6 6 + binsize = 3, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair pod, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.207 | 3.207 | 3.207 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -10.361449 0 -10.322974 -354249.12 - 10 300.08332 -10.361459 0 -10.322974 -354201.89 - 20 300.33492 -10.361492 0 -10.322974 -354060.15 - 30 300.76425 -10.361547 0 -10.322974 -353823.72 - 40 301.39008 -10.361627 0 -10.322974 -353492.3 - 50 302.24056 -10.361736 0 -10.322974 -353065.43 - 60 303.35321 -10.361879 0 -10.322974 -352542.47 - 70 304.77506 -10.362061 0 -10.322974 -351922.54 - 80 306.56275 -10.36229 0 -10.322974 -351204.53 - 90 308.78281 -10.362575 0 -10.322974 -350386.99 - 100 311.51191 -10.362925 0 -10.322974 -349468.1 -Loop time of 0.262752 on 1 procs for 100 steps with 128 atoms + 0 300 -11.842971 0 -11.804496 -24843.054 + 10 296.87227 -11.84257 0 -11.804496 -24609.859 + 20 287.65971 -11.841388 0 -11.804496 -23926.722 + 30 272.87511 -11.839492 0 -11.804496 -22841.672 + 40 253.34724 -11.836988 0 -11.804496 -21429.268 + 50 230.17169 -11.834015 0 -11.804496 -19782.77 + 60 204.64408 -11.830741 0 -11.804496 -18004.755 + 70 178.17888 -11.827347 0 -11.804495 -16197.482 + 80 152.21769 -11.824017 0 -11.804495 -14454.425 + 90 128.13189 -11.820928 0 -11.804495 -12854.075 + 100 107.12666 -11.818234 0 -11.804495 -11456.437 +Loop time of 0.394952 on 1 procs for 100 steps with 128 atoms -Performance: 16.441 ns/day, 1.460 hours/ns, 380.587 timesteps/s, 48.715 katom-step/s -97.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 10.938 ns/day, 2.194 hours/ns, 253.196 timesteps/s, 32.409 katom-step/s +97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.26055 | 0.26055 | 0.26055 | 0.0 | 99.16 +Pair | 0.39249 | 0.39249 | 0.39249 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0007928 | 0.0007928 | 0.0007928 | 0.0 | 0.30 -Output | 0.00029978 | 0.00029978 | 0.00029978 | 0.0 | 0.11 -Modify | 0.00047709 | 0.00047709 | 0.00047709 | 0.0 | 0.18 -Other | | 0.0006355 | | | 0.24 +Comm | 0.00087496 | 0.00087496 | 0.00087496 | 0.0 | 0.22 +Output | 0.00030885 | 0.00030885 | 0.00030885 | 0.0 | 0.08 +Modify | 0.00053218 | 0.00053218 | 0.00053218 | 0.0 | 0.13 +Other | | 0.0007481 | | | 0.19 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -143,11 +144,11 @@ Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 3328 ave 3328 max 3328 min +FullNghs: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3328 -Ave neighs/atom = 26 +Total # of neighbors = 7424 +Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 diff --git a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 index 04dfc667b5..3b66d3969f 100644 --- a/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4 @@ -1,16 +1,16 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task -# Demonstrate POD potential for InP +# Demonstrate POD Ta potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 -variable a equal 3.816 +variable a equal 3.316 units metal -# generate the box and atom positions using a FCC lattice +# generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable nx equal 4 @@ -22,25 +22,26 @@ variable nz equal 4 boundary p p p lattice bcc $a -lattice bcc 3.816 -Lattice spacing in x,y,z = 3.816 3.816 3.816 +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 region box block 0 ${nx} 0 ${ny} 0 ${nz} region box block 0 4 0 ${ny} 0 ${nz} region box block 0 4 0 4 0 ${nz} region box block 0 4 0 4 0 4 create_box 1 box -Created orthogonal box = (0 0 0) to (15.264 15.264 15.264) +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264) - create_atoms CPU = 0.002 seconds + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.001 seconds mass 1 180.88 + # POD potential pair_style pod -pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 @@ -48,15 +49,15 @@ number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 -bessel polynomial degree: 4 -inverse polynomial degree: 8 +bessel polynomial degree: 3 +inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 -four-body radial basis functions: 4 -four-body angular degree: 3 -five-body radial basis functions: 2 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 @@ -65,16 +66,16 @@ seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 -number of local descriptors per element for four-body potential: 28 -number of local descriptors per element for five-body potential: 2 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 -number of local descriptors per element for all potentials: 62 -number of global descriptors: 62 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** -total number of coefficients for POD potential: 62 +total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** @@ -102,40 +103,40 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 - binsize = 3, bins = 6 6 6 + binsize = 3, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair pod, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.188 | 3.188 | 3.188 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.187 | 3.187 | 3.187 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -10.361449 0 -10.322974 -354249.12 - 10 300.08332 -10.361459 0 -10.322974 -354201.89 - 20 300.33492 -10.361492 0 -10.322974 -354060.15 - 30 300.76425 -10.361547 0 -10.322974 -353823.72 - 40 301.39008 -10.361627 0 -10.322974 -353492.3 - 50 302.24056 -10.361736 0 -10.322974 -353065.43 - 60 303.35321 -10.361879 0 -10.322974 -352542.47 - 70 304.77506 -10.362061 0 -10.322974 -351922.54 - 80 306.56275 -10.36229 0 -10.322974 -351204.53 - 90 308.78281 -10.362575 0 -10.322974 -350386.99 - 100 311.51191 -10.362925 0 -10.322974 -349468.1 -Loop time of 0.134056 on 4 procs for 100 steps with 128 atoms + 0 300 -11.842971 0 -11.804496 -24843.054 + 10 296.87227 -11.84257 0 -11.804496 -24609.859 + 20 287.65971 -11.841388 0 -11.804496 -23926.722 + 30 272.87511 -11.839492 0 -11.804496 -22841.672 + 40 253.34724 -11.836988 0 -11.804496 -21429.268 + 50 230.17169 -11.834015 0 -11.804496 -19782.77 + 60 204.64408 -11.830741 0 -11.804496 -18004.755 + 70 178.17888 -11.827347 0 -11.804495 -16197.482 + 80 152.21769 -11.824017 0 -11.804495 -14454.425 + 90 128.13189 -11.820928 0 -11.804495 -12854.075 + 100 107.12666 -11.818234 0 -11.804495 -11456.437 +Loop time of 0.153961 on 4 procs for 100 steps with 128 atoms -Performance: 32.225 ns/day, 0.745 hours/ns, 745.959 timesteps/s, 95.483 katom-step/s -90.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 28.059 ns/day, 0.855 hours/ns, 649.516 timesteps/s, 83.138 katom-step/s +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.10115 | 0.10421 | 0.10541 | 0.5 | 77.74 +Pair | 0.1281 | 0.12977 | 0.1312 | 0.3 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.024822 | 0.026183 | 0.029671 | 1.3 | 19.53 -Output | 0.00057395 | 0.00094904 | 0.0011461 | 0.0 | 0.71 -Modify | 0.00037802 | 0.00041906 | 0.00046194 | 0.0 | 0.31 -Other | | 0.002294 | | | 1.71 +Comm | 0.01967 | 0.021169 | 0.022796 | 0.8 | 13.75 +Output | 0.00045049 | 0.00053796 | 0.00078459 | 0.0 | 0.35 +Modify | 0.00039544 | 0.0004393 | 0.00048043 | 0.0 | 0.29 +Other | | 0.002049 | | | 1.33 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -143,11 +144,11 @@ Nghost: 431 ave 431 max 431 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 832 ave 832 max 832 min +FullNghs: 1856 ave 1856 max 1856 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3328 -Ave neighs/atom = 26 +Total # of neighbors = 7424 +Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 diff --git a/examples/PACKAGES/pod/test/Ta_coeff.pod b/examples/PACKAGES/pod/test/Ta_coeff.pod deleted file mode 100644 index e044aff37f..0000000000 --- a/examples/PACKAGES/pod/test/Ta_coeff.pod +++ /dev/null @@ -1,63 +0,0 @@ -model_coefficients: 62 0 0 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 -0.011029 --0.044294 --0.042611 -0.025912 --0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 -0.093056 --0.271642 -0.355028 -1.479538 --0.216955 diff --git a/examples/PACKAGES/pod/test/Ta_coefficients.pod b/examples/PACKAGES/pod/test/Ta_coefficients.pod deleted file mode 100644 index e044aff37f..0000000000 --- a/examples/PACKAGES/pod/test/Ta_coefficients.pod +++ /dev/null @@ -1,63 +0,0 @@ -model_coefficients: 62 0 0 --3.495093 --59.701906 -30.663456 -10.791538 -0.840297 -0.730228 -0.910582 --67.196938 --179.985939 -524.691284 -670.837805 --259.035435 -3.823252 -52.397945 --63.764311 --120.411099 -39.425094 -1.642051 --10.593072 -0.363492 -16.232118 --2.165456 -0.014326 -0.691317 -1.208074 --1.186301 --0.656701 -0.011029 --0.044294 --0.042611 -0.025912 --0.035474 --5.179647 -428.614009 --16.386364 -126.893554 --410.027777 --953.238514 --18.330799 -1.006988 --22.929962 --0.914978 --4.986332 -29.072433 -31.345932 -0.723031 -0.249736 --1.438448 --0.632864 -0.148064 -2.642487 --0.405224 -0.104130 -0.107113 --0.020909 --0.498780 -0.247484 -0.093056 --0.271642 -0.355028 -1.479538 --0.216955 diff --git a/examples/PACKAGES/pod/test/Ta_mdrun.pod b/examples/PACKAGES/pod/test/Ta_mdrun.pod deleted file mode 100644 index 17bc31a06b..0000000000 --- a/examples/PACKAGES/pod/test/Ta_mdrun.pod +++ /dev/null @@ -1,45 +0,0 @@ -# Demonstrate POD potential for InP - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.816 -units metal - -# generate the box and atom positions using a FCC lattice - -variable nx equal ${nrep} -variable ny equal ${nrep} -variable nz equal ${nrep} - -boundary p p p - -lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 180.88 - -# POD potential -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} - diff --git a/examples/PACKAGES/pod/test/Ta_param.pod b/examples/PACKAGES/pod/test/Ta_param.pod deleted file mode 100644 index 6924ac3e6c..0000000000 --- a/examples/PACKAGES/pod/test/Ta_param.pod +++ /dev/null @@ -1,46 +0,0 @@ -# chemical element symbols -species Ta - -# periodic boundary conditions -pbc 1 1 1 - -# inner cut-off radius -rin 1.0 - -# outer cut-off radius -rcut 5.0 - -# use only for enviroment-adaptive potentials -number_of_environment_clusters 1 - -# principal_components of local descriptors -number_of_principal_components 2 - -# polynomial degrees for radial basis functions -bessel_polynomial_degree 4 -inverse_polynomial_degree 8 - -# two-body linear POD potential -twobody_number_radial_basis_functions 6 - -# three-body linear POD potential -threebody_number_radial_basis_functions 5 -threebody_angular_degree 4 - -# four-body linear POD potential -fourbody_number_radial_basis_functions 4 -fourbody_angular_degree 3 - -# five-body linear POD potential -fivebody_number_radial_basis_functions 2 -fivebody_angular_degree 0 - -# six-body linear POD potential -sixbody_number_radial_basis_functions 0 -sixbody_angular_degree 0 - -# seven-body linear POD potential -sevenbody_number_radial_basis_functions 0 -sevenbody_angular_degree 0 - - diff --git a/examples/PACKAGES/pod/test/data.manybody b/examples/PACKAGES/pod/test/data.manybody deleted file mode 100644 index aa077ac0cf..0000000000 --- a/examples/PACKAGES/pod/test/data.manybody +++ /dev/null @@ -1,164 +0,0 @@ -LAMMPS data file via write_data, version 5 May 2020, timestep = 0 - -64 atoms -8 atom types - -0.0000000000000000e+00 1.0862000000000000e+01 xlo xhi -0.0000000000000000e+00 1.0862000000000000e+01 ylo yhi -0.0000000000000000e+00 1.0862000000000000e+01 zlo zhi - -Masses - -1 28.06 -2 28.06 -3 28.06 -4 28.06 -5 28.06 -6 28.06 -7 28.06 -8 28.06 - -Pair Coeffs # zero - -1 -2 -3 -4 -5 -6 -7 -8 - -Atoms # atomic - -1 1 1.0821582679234250e+01 1.0768089890052606e+01 5.2782114154092112e-02 -1 -1 0 -2 2 1.2644623589070805e-01 2.6973866151300663e+00 2.6838404910230733e+00 0 0 0 -3 3 2.6886015615971299e+00 1.0779945762964871e+01 2.8299381505970089e+00 0 -1 0 -4 4 2.8329007005604918e+00 2.6690743201866627e+00 1.2359937723893642e-01 0 0 0 -5 5 1.5213921972716424e+00 1.2921595444932625e+00 1.3789642982618950e+00 0 0 0 -6 6 1.4860425041058531e+00 3.8853665070739183e+00 3.9153843913498028e+00 0 0 0 -7 7 4.1419871594220101e+00 1.4231884057342254e+00 3.8965351751257127e+00 0 0 0 -8 8 4.0916002382684269e+00 4.0857045774480580e+00 1.4818331695143521e+00 0 0 0 -9 1 5.4332483929070872e+00 1.8873958941024710e-01 1.4627921802284161e-01 0 0 0 -10 2 5.4368414340977749e+00 2.8924828813043342e+00 2.8667860819470539e+00 0 0 0 -11 3 8.1119493800203539e+00 1.0773000209952240e-01 2.5336452866728161e+00 0 0 0 -12 4 8.2955426243976884e+00 2.8748882519562673e+00 3.8350628986186623e-02 0 0 0 -13 5 6.7320798601505025e+00 1.3027095494870840e+00 1.4928982294197886e+00 0 0 0 -14 6 6.8742317689794499e+00 3.9653412376102484e+00 4.0506805154464347e+00 0 0 0 -15 7 9.6779045786138891e+00 1.1702527636124300e+00 4.0071980341104547e+00 0 0 0 -16 8 9.4540589455765716e+00 4.1121983054349887e+00 1.1619194458593471e+00 0 0 0 -17 1 1.0803705461284940e+01 5.2746878159845654e+00 6.1123252595366578e-02 -1 0 0 -18 2 1.4726683047938480e-01 8.0601198670201093e+00 2.5246050069821555e+00 0 0 0 -19 3 2.7558004708887545e+00 5.5610142272980951e+00 2.6646181990826121e+00 0 0 0 -20 4 2.9144739608014811e+00 8.3018591904953851e+00 1.0783914655958263e+01 0 0 -1 -21 5 1.2910071356246513e+00 6.6414284435159896e+00 1.3243501732305625e+00 0 0 0 -22 6 1.4393274075135483e+00 9.3757380802070216e+00 4.1734140393865129e+00 0 0 0 -23 7 3.8748234996653967e+00 6.6345588763271506e+00 4.1830344304096814e+00 0 0 0 -24 8 4.0077815606028455e+00 9.5761890520229667e+00 1.2373973499758391e+00 0 0 0 -25 1 5.3669071758277278e+00 5.4229041366278681e+00 1.0794824304575485e+01 0 0 -1 -26 2 5.4196958007648099e+00 8.1568234541650497e+00 2.6217941520038499e+00 0 0 0 -27 3 8.1026284023132771e+00 5.2810576792517949e+00 2.6349151849110681e+00 0 0 0 -28 4 8.1262346520143254e+00 7.9467964047716446e+00 1.0843674997034331e+01 0 0 -1 -29 5 6.9361807905637809e+00 6.6580470054546828e+00 1.4325206768451122e+00 0 0 0 -30 6 6.9233840741657815e+00 9.4991345042823276e+00 4.0971134730800349e+00 0 0 0 -31 7 9.6892812976096909e+00 6.6097689260640271e+00 3.9383403581013390e+00 0 0 0 -32 8 9.6562735184356683e+00 9.3635243482716728e+00 1.3817214020043478e+00 0 0 0 -33 1 1.0700092384318864e+01 1.8703247149802406e-02 5.3764748467288328e+00 -1 0 0 -34 2 1.0698092821152924e+01 2.7275451171938538e+00 8.1887846771042252e+00 -1 0 0 -35 3 2.5595904516932046e+00 2.8221607687054950e-02 8.0670603963325540e+00 0 0 0 -36 4 2.8214419517898661e+00 2.8818837322808726e+00 5.4423884446264195e+00 0 0 0 -37 5 1.3722461913183779e+00 1.3952374879780634e+00 6.8409604473096373e+00 0 0 0 -38 6 1.4876249878676027e+00 4.0821710907970186e+00 9.4410230254944292e+00 0 0 0 -39 7 3.9110806914297074e+00 1.3781808590946862e+00 9.6856988043922243e+00 0 0 0 -40 8 3.9440249581294013e+00 4.1879712808554626e+00 6.9093173377591039e+00 0 0 0 -41 1 5.5141663269005559e+00 1.7645621764308600e-01 5.5306499273458725e+00 0 0 0 -42 2 5.5985780491752450e+00 2.7997724883389998e+00 8.1142115135675805e+00 0 0 0 -43 3 8.0688992871690530e+00 1.6481945028752995e-01 8.2670009825157464e+00 0 0 0 -44 4 8.0871061461850093e+00 2.8829989314598494e+00 5.3855410456855504e+00 0 0 0 -45 5 6.9864811057959368e+00 1.4244451123004291e+00 6.9335024333115447e+00 0 0 0 -46 6 6.7189272164787059e+00 4.1617273576112819e+00 9.3431993728237934e+00 0 0 0 -47 7 9.3396936544866520e+00 1.2592509571339474e+00 9.6308365502537168e+00 0 0 0 -48 8 9.3844506274835222e+00 4.2051961155365900e+00 6.8071138234708295e+00 0 0 0 -49 1 1.7248042280435583e-01 5.5094660728082365e+00 5.4102856880367201e+00 0 0 0 -50 2 3.7450733705167986e-02 7.9809813827585803e+00 8.2751000234673722e+00 0 0 0 -51 3 2.7655331604154934e+00 5.5383271031991237e+00 7.9931234676757006e+00 0 0 0 -52 4 2.5155467702746610e+00 8.3325680062258929e+00 5.4759806385883039e+00 0 0 0 -53 5 1.1807952451962258e+00 6.7101860129653650e+00 6.7638199088792641e+00 0 0 0 -54 6 1.1959471910773762e+00 9.6844404374641329e+00 9.5649324596695067e+00 0 0 0 -55 7 4.1090326500366361e+00 6.9877491657431232e+00 9.6832286446741698e+00 0 0 0 -56 8 4.0458419253065214e+00 9.6567386267038486e+00 6.8650990115647899e+00 0 0 0 -57 1 5.4797685959081948e+00 5.4847914290343374e+00 5.5035477801042365e+00 0 0 0 -58 2 5.2795203845652381e+00 8.2286033879565554e+00 8.0581413858307709e+00 0 0 0 -59 3 8.0498475764577027e+00 5.3937175246191762e+00 8.3399362744881937e+00 0 0 0 -60 4 8.3304289868175641e+00 8.2409814428195727e+00 5.3806094685744537e+00 0 0 0 -61 5 6.9330690971130133e+00 6.7598151784069209e+00 6.8812034851184363e+00 0 0 0 -62 6 6.9458643451878403e+00 9.3250495720304549e+00 9.6826571158517201e+00 0 0 0 -63 7 9.3283809458502258e+00 6.9575569047261068e+00 9.4418977316662893e+00 0 0 0 -64 8 9.4282304328065276e+00 9.4433841793067455e+00 6.6169016084578596e+00 0 0 0 - -Velocities - -1 -7.6695811444905315e-01 8.8776500375415912e-01 -4.6748679865524317e-01 -2 -4.2174334498042004e-01 2.6596349461961127e-01 -1.1334804338647457e+00 -3 3.1092663150899669e+00 -3.2607896569135373e+00 -4.5472992935642453e-01 -4 -1.0033967676892164e+00 -4.0701495139485546e+00 3.0519108521711837e+00 -5 2.1876978647560312e+00 -1.8528542484907762e+00 5.5868611584263783e-01 -6 -5.8915345282488856e+00 -1.2670766284310366e+00 -1.4548236578657073e-01 -7 -7.4671607451840827e-01 -2.3224748454458921e+00 2.9040191974877243e+00 -8 8.8344717384787486e-01 2.1131388234004187e+00 -2.6319923612777498e+00 -9 -1.4945940737308610e+00 2.4036759792415352e+00 2.9873898113274451e+00 -10 -2.3062527275180000e-02 6.3069649849804210e-01 -4.6199114681815372e+00 -11 3.8719801571165269e-01 -2.6757201256087666e+00 -2.8351493398548979e+00 -12 3.1622414879535530e+00 1.1788951785955282e-01 -1.6811026088924106e+00 -13 -4.9777200700829107e+00 1.0067220620999075e-01 -1.1749631996478570e-01 -14 1.6098573779552736e+00 -1.4257777445753939e+00 9.3729752744584949e-01 -15 -1.9671428383911080e-01 -1.1467725283686230e+00 -7.1090487650568090e-01 -16 2.4293095169865944e+00 -2.2853507053089284e+00 3.6552591604907518e+00 -17 2.1486682069514684e-01 6.5398679889262946e-03 -7.8674906209013318e-01 -18 -5.9695750825985816e-01 -3.8903164843963536e+00 7.0106707544958913e-01 -19 1.8513305622305032e+00 2.7457421924307135e+00 -2.6843196517815027e-01 -20 4.6472920038025278e-02 3.3363247063995392e+00 -7.5654131995610463e-01 -21 2.0461345318527768e+00 6.5187960424485167e+00 2.2781592760522332e-01 -22 -3.2896669679401891e-01 -4.6935568644796639e+00 2.6343294291762615e-01 -23 -2.0431037382403300e-01 -1.1908279321425959e+00 -2.1024589473753172e+00 -24 -6.1675703823018013e+00 3.7268908602022122e+00 2.2946207883205223e+00 -25 9.8131185739798532e-01 1.0773612880108889e-01 1.7659001559413789e+00 -26 2.5123700267960087e+00 -9.7029098941340775e-01 -3.7611190518657027e+00 -27 -2.8065233782242118e+00 2.7735023884863090e+00 -5.7440441416815013e-01 -28 -2.8351435666922815e+00 -2.4736491871242201e+00 -2.7770228999188280e+00 -29 -6.1233333948487512e-01 -1.4612515482031314e+00 -2.1246997373192005e+00 -30 -1.6587500360685015e+00 1.2439126820981170e+00 4.6333319512528819e+00 -31 -1.6739126871847136e+00 -4.0135139175283019e+00 2.4388454178990426e+00 -32 -1.1634332347436640e+00 -7.7629078403429219e-01 1.2067789175483656e+00 -33 2.8857524470408986e+00 -1.7030276362003458e+00 -2.0845880086526334e+00 -34 3.6831626165197040e+00 -3.5993774010234549e-02 -8.0961124509532045e-01 -35 -2.8770388338755111e+00 3.9112196797609061e-01 -2.6842134469568530e+00 -36 2.3476192919341012e+00 -1.4869539504293825e+00 2.6805229608818411e+00 -37 -1.9857985903088504e+00 3.6532965667626152e+00 7.6783019003634334e-01 -38 -8.6498749460025504e-05 -1.2786473611543103e+00 -2.5574004902042100e+00 -39 3.2183147762059252e+00 2.1412145724457892e+00 -1.3379757716793121e+00 -40 -3.3194222393529000e+00 8.6217442393646981e-01 -9.7775722554209368e-02 -41 -2.4363036081885721e+00 -2.5050089095178842e+00 -1.7152684549177144e+00 -42 -1.8123025300125442e+00 4.1040607170758863e+00 1.8113434768789887e+00 -43 8.2116299357978972e-01 -1.4091949665194181e+00 1.5546533259848685e+00 -44 -1.5106466229056412e+00 -3.7176405569288479e-01 2.9687407194461857e+00 -45 2.0036640890479163e+00 3.4558719013661352e+00 2.4761488653104236e+00 -46 1.1557532358053453e-05 6.8233360706012713e-02 -8.1988351060085085e-01 -47 2.0610372874209806e+00 2.9250619947397714e+00 -4.6246198532284426e+00 -48 3.7769045376898491e+00 -6.2124369701718694e+00 6.5274567582735055e-01 -49 4.6074991208714851e+00 8.2503257645594730e-01 8.5565348020904775e-01 -50 8.5045797019446467e-01 1.5642419476572114e+00 3.4414259937041352e+00 -51 3.0951672150001852e+00 6.4364948036249203e-01 -2.5200572359688507e+00 -52 -3.4329134343428513e-01 -3.5864072102511093e+00 -1.3092330149470974e+00 -53 -4.3836593017980983e+00 -3.3032188251492345e-01 -4.2201800726103427e+00 -54 1.0067907201962536e+00 3.3833856103070516e+00 -4.2244492140600592e-01 -55 1.3872579123070348e+00 8.7826766277411539e-01 -9.4887528280134281e-01 -56 6.9357081915378493e-01 3.8110270186753179e+00 1.4629354931293179e-01 -57 6.6962746178223931e-01 6.6943282268523383e+00 9.9362589535207779e-01 -58 -1.7296381154890770e+00 -5.5052794989092768e-01 2.7151993562471821e+00 -59 1.1683811118902456e+00 -5.6097747254105945e+00 -1.3465121907588353e+00 -60 4.2289642990542493e+00 -5.3831728480380980e-01 3.0410178504652357e+00 -61 8.1393552020156468e-01 -8.8749030091659420e-01 2.4504472860529236e+00 -62 -2.4947166250287984e+00 2.8424666276480779e+00 1.1665977930274425e+00 -63 -8.7979164195267434e-01 2.3389132899677176e+00 3.8359678050967816e-01 -64 -3.3977492794459896e+00 -1.2790636562498856e+00 -2.8439591835333616e-01 diff --git a/examples/PACKAGES/pod/test/in.test b/examples/PACKAGES/pod/test/in.test deleted file mode 100644 index 9d68f79736..0000000000 --- a/examples/PACKAGES/pod/test/in.test +++ /dev/null @@ -1,39 +0,0 @@ -variable newton_pair index on -variable newton_bond index on -variable units index metal -variable input_dir index . -variable data_file index ${input_dir}/data.manybody -variable pair_style index 'zero 8.0' - -atom_style atomic -atom_modify map array -neigh_modify delay 2 every 2 check no -units ${units} -timestep 0.0001 -newton ${newton_pair} ${newton_bond} - -pair_style ${pair_style} -read_data ${data_file} - -mass 1 180.88 - -pair_style pod -pair_coeff * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta - -# Setup output - -thermo 1 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run 10 - diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index b8c5518ab9..ab5e5fd43a 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,63 +1,33 @@ -model_coefficients: 62 0 0 --3.495092 --59.702301 -30.663465 -10.791500 -0.840322 -0.730233 -0.910588 --67.197190 --179.980716 -524.692031 -670.830056 --259.034640 -3.823282 -52.396979 --63.764340 --120.409556 -39.425007 -1.642041 --10.592947 -0.363512 -16.231934 --2.165453 -0.014335 -0.691299 -1.208040 --1.186298 --0.656703 -0.011029 --0.044294 --0.042611 -0.025913 --0.035474 --5.168418 -428.615879 --16.436190 -126.897483 --410.022376 --953.258765 --18.282630 -1.006650 --22.930080 --0.913472 --4.986589 -29.072094 -31.347224 -0.721552 -0.249755 --1.438459 --0.632951 -0.148047 -2.642466 --0.405122 -0.104219 -0.107115 --0.020907 --0.498791 -0.247485 -0.093056 --0.271639 -0.355044 -1.479539 --0.216955 +model_coefficients: 32 0 0 +-4.45745 +29.40034 +-13.69439 +-0.32907 +-0.14786 +-1.35221 +-0.59315 +-26.30409 +-33.37233 +162.42473 +144.67248 +-149.50021 +1.78603 +2.49026 +-11.04768 +-11.14333 +12.40537 +0.48284 +0.39345 +-2.25812 +-1.38908 +1.31551 +0.02974 +-0.05094 +-0.21177 +0.12127 +0.23170 +0.02426 +-0.15305 +-0.10803 +0.25628 +0.01291 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 6924ac3e6c..f5dbaf9254 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -17,8 +17,8 @@ number_of_environment_clusters 1 number_of_principal_components 2 # polynomial degrees for radial basis functions -bessel_polynomial_degree 4 -inverse_polynomial_degree 8 +bessel_polynomial_degree 3 +inverse_polynomial_degree 6 # two-body linear POD potential twobody_number_radial_basis_functions 6 @@ -28,11 +28,11 @@ threebody_number_radial_basis_functions 5 threebody_angular_degree 4 # four-body linear POD potential -fourbody_number_radial_basis_functions 4 -fourbody_angular_degree 3 +fourbody_number_radial_basis_functions 0 +fourbody_angular_degree 0 # five-body linear POD potential -fivebody_number_radial_basis_functions 2 +fivebody_number_radial_basis_functions 0 fivebody_angular_degree 0 # six-body linear POD potential diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index fc6520e294..c6d0de7c0d 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -159,14 +159,14 @@ void PairPOD::compute(int eflag, int vflag) { ev_init(eflag, vflag); - // we must enforce using F dot r, since we have no energy or stress tally calls. - vflag_fdotr = 1; - - if (peratom_warn && (vflag_atom || eflag_atom)) { - peratom_warn = false; - if (comm->me == 0) - error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses"); - } +// // we must enforce using F dot r, since we have no energy or stress tally calls. +// vflag_fdotr = 1; +// +// if (peratom_warn && (vflag_atom || eflag_atom)) { +// peratom_warn = false; +// if (comm->me == 0) +// error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses"); +// } double **x = atom->x; double **f = atom->f; diff --git a/unittest/force-styles/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/unittest/force-styles/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/unittest/force-styles/Testing/Temporary/LastTest.log b/unittest/force-styles/Testing/Temporary/LastTest.log new file mode 100644 index 0000000000..08c5033682 --- /dev/null +++ b/unittest/force-styles/Testing/Temporary/LastTest.log @@ -0,0 +1,3 @@ +Start testing: May 22 23:19 EDT +---------------------------------------------------------- +End testing: May 22 23:19 EDT diff --git a/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/unittest/force-styles/tests/Testing/Temporary/LastTest.log b/unittest/force-styles/tests/Testing/Temporary/LastTest.log new file mode 100644 index 0000000000..35e7afb821 --- /dev/null +++ b/unittest/force-styles/tests/Testing/Temporary/LastTest.log @@ -0,0 +1,3 @@ +Start testing: May 22 23:26 EDT +---------------------------------------------------------- +End testing: May 22 23:26 EDT diff --git a/unittest/force-styles/tests/manybody-pair-pod.yaml b/unittest/force-styles/tests/manybody-pair-pod.yaml index a0820d97dd..5dcd79d3f8 100644 --- a/unittest/force-styles/tests/manybody-pair-pod.yaml +++ b/unittest/force-styles/tests/manybody-pair-pod.yaml @@ -1,8 +1,8 @@ --- -lammps_version: 3 Nov 2022 -date_generated: Thu Dec 1 23:18:00 2022 +lammps_version: 17 Apr 2024 +date_generated: Wed May 22 23:39:15 2024 epsilon: 5e-11 -skip_tests: +skip_tests: kokkos_omp prerequisites: ! | pair pod pre_commands: ! | @@ -15,142 +15,142 @@ pair_coeff: ! | * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta extract: ! "" natoms: 64 -init_vdwl: -528.2910264879091 +init_vdwl: -410.2384867313104 init_coul: 0 init_stress: ! |2- - 8.3402602596264614e+00 2.0643446850903056e+00 1.5678421067854520e+01 -2.9333918215385154e+01 1.1525924506418683e+02 -1.5484432052782759e+00 + 4.9022269500032161e+02 4.9376448227589816e+02 5.3401476248646236e+02 -4.6634637000407110e+01 2.2048539348045341e+02 7.5348803918588310e+00 init_forces: ! |2 - 1 -2.3392393040434762e+00 6.6115449678096514e+00 6.3527759473517156e+00 - 2 -6.2200179688845711e+00 -2.3262609632188291e+00 -5.8808304295691327e+00 - 3 5.9926007198108278e-01 1.1403349257840218e+00 -9.4165026520447437e-01 - 4 -4.3700401366848958e+00 6.7048502738679057e+00 3.5634847031773593e+00 - 5 -1.7470266510830950e+00 -2.2743594271203493e+00 2.4630591043738376e-01 - 6 2.7662435046081360e+00 7.4528086029205447e+00 1.6339061500227601e+00 - 7 -2.9166253939568025e+00 -2.4536749402602376e+00 2.3182705383557933e+00 - 8 2.8946709981057628e-01 1.5909888405138495e+00 -2.1105547647724223e+00 - 9 -1.5405949554576286e+00 -6.1324586921740476e+00 -7.0213669939760557e+00 - 10 -1.5334402378809839e+00 -4.4115934928250260e+00 -6.0498836493599777e+00 - 11 8.1115391088463884e+00 -8.3763095375040244e+00 5.2840196513645203e+00 - 12 -1.4493449045465287e+01 -9.0119905221230852e+00 -9.1884252425735404e+00 - 13 -3.1435238028908983e+00 1.5461007451567864e+01 -1.0076469584259284e+00 - 14 -5.4205532111806916e+00 9.9326708251595193e+00 2.2979562969461060e+00 - 15 -1.0589399394041576e+01 9.6706823152119537e+00 -8.9048432574359762e+00 - 16 4.5379777179391692e+00 2.6753273724858251e+00 1.6728868669531220e+01 - 17 2.4231102065317467e+00 6.6764545944727640e+00 -1.0929016615111141e+01 - 18 1.9001246269761145e+00 -3.6109316050143847e-01 9.5729789832831536e+00 - 19 -4.4582683048316527e+00 -3.8337351622472888e+00 -2.3885319247539311e-01 - 20 -1.7234496227840264e+01 3.3880881715108195e+00 1.2553324705664071e+00 - 21 3.8327346102873112e+00 1.3689088998574568e+00 -6.7734781208496067e+00 - 22 -1.7001862101985854e+01 7.9556220149572905e+00 -1.1396344475647043e+01 - 23 2.9704272880493647e+00 5.6280520280509627e+00 4.4599373849291188e+00 - 24 5.1191743796738054e+00 5.2439635854557300e+00 6.9669903792262637e+00 - 25 3.1385438320794972e+00 1.5005115524258683e-01 3.5282799800496791e+00 - 26 -1.4971212625777275e+00 -1.5993407658221612e+00 4.4215766627169029e-02 - 27 5.8677239676274295e+00 -1.3937781993546274e+00 3.0680498990918013e+00 - 28 1.6650007215138052e+00 1.4050177349920281e+00 1.1885511993248887e+01 - 29 -8.9875167123509261e+00 8.8933864134358698e-01 -3.6241931326798387e+00 - 30 -3.4012728709189108e+00 5.3067868144126020e+00 -1.7059788210178979e+00 - 31 -1.6808177204782935e+00 3.6001199301353184e+00 -1.8965796755169291e+00 - 32 -8.4589813130988354e+00 1.4471022875060062e+00 -1.9000039702897311e+00 - 33 1.2004088752851128e+01 -7.6040571970971325e+00 8.9711523713098167e+00 - 34 -5.7853936051884869e-01 -5.5952766750718474e-01 1.8048877814027433e+00 - 35 1.7041340304224681e+00 -2.1620245429916412e+00 7.3832310666592491e+00 - 36 1.0759330410207228e+00 -5.2129028438242146e+00 -1.6618705041668638e+00 - 37 -4.3766428392731020e+00 6.0078246009400225e+00 -6.3940625140062162e+00 - 38 5.0631928812981353e-01 -1.9854379582110893e+00 -8.7394124979891918e-01 - 39 3.9645469430932123e+00 -4.0889983203207603e+00 -9.4674125279283405e+00 - 40 1.1408365247060711e+01 -4.9051255563902521e+00 -3.5203986381487034e+00 - 41 8.9930170478826255e-01 -2.9723940028022749e-01 -2.7822061438575032e+00 - 42 -8.2546434609765491e+00 -5.0786202506116558e+00 -3.1610980747309330e+00 - 43 1.7453841082299018e-01 -1.4317767182746747e+01 9.5388782303919595e-01 - 44 9.2833287607601704e+00 -1.0681022246160646e+01 6.1028355724777370e+00 - 45 -6.8974324969212919e-01 6.3655097649365064e+00 -8.9950272187335738e+00 - 46 -1.9136248882346150e+00 -4.0755806589261594e+00 1.1571248503615134e+01 - 47 6.3780001004629598e+00 5.1350413335416709e+00 2.8185819965629695e+00 - 48 2.3349283531253415e+00 2.1970268162712099e+00 1.6856734874305396e-01 - 49 -2.7493238702004135e+00 -1.1923367561779225e+01 -7.9142306720304925e+00 - 50 2.1137961711743793e+00 7.2552695007878203e+00 -3.0372809596181289e+00 - 51 -4.0124421354950526e+00 8.4837473611119112e+00 8.7141826644925846e+00 - 52 1.1814661298567525e+01 -1.2353995700415600e+01 1.3991622034448220e+01 - 53 5.1071497748726138e+00 7.9192961995549869e+00 3.0451616568663176e+00 - 54 5.7344562859078723e+00 -5.6931437492303356e+00 -4.8826542194642482e+00 - 55 7.3943947205193865e+00 -8.5087783592690300e+00 -9.0269109278555035e+00 - 56 -1.2364980298872756e+00 2.8110998820116406e+00 -5.9239020363740682e+00 - 57 6.7325527399301921e-01 -3.6874160252952128e+00 2.8091898013156175e-02 - 58 7.1394993630780750e+00 -4.6917597169219567e+00 3.7096580604620573e+00 - 59 7.1384731244518367e+00 4.5429051835770045e+00 -3.7696484765066689e+00 - 60 -2.7523129793377530e+00 -1.3097943737066757e+01 -7.8971319483098377e+00 - 61 -1.0075765403185517e+00 3.0273548833080430e+00 7.4229195890612620e-01 - 62 -7.4584126192112432e+00 6.1810894357594544e+00 -4.7073228253497668e+00 - 63 5.5714938235965326e+00 -7.2641750905285418e+00 -1.3520886322174430e-01 - 64 6.4220149841744343e+00 6.1375922336668411e+00 1.4507671903798933e+01 -run_vdwl: -528.4347251401716 + 1 -6.5309656460745176e+00 1.5136950705258570e+01 1.2830910711300305e+01 + 2 -1.2940507079967830e+01 -3.5631648591238543e+00 -1.0214881372571252e+01 + 3 1.1840607479263618e+00 7.8142238369613634e-02 1.3240303824011606e+00 + 4 -9.0461335840304820e+00 1.6421054745047698e+01 6.4222834402787807e+00 + 5 -4.4455346073705702e+00 -4.1219343948158027e+00 -5.5842666723140122e-01 + 6 3.2213927131196227e+00 1.1032802936344874e+01 3.0883816090681262e+00 + 7 -5.7205216568442898e+00 -6.8544078802481367e+00 5.2674515578636942e+00 + 8 6.0111554116682031e-01 3.4511519325170048e+00 -4.5941525646668211e+00 + 9 -1.4526139655777426e+00 -8.7953804018537447e+00 -1.4636593034048555e+01 + 10 -3.0589120606514926e+00 -5.4340999066836231e+00 -1.1172796666813920e+01 + 11 1.7088277560021435e+01 -1.5276120120148034e+01 8.9060567572450271e+00 + 12 -2.9117544549492202e+01 -2.1064559487005187e+01 -1.8636986170532495e+01 + 13 -6.6893025487697964e+00 2.7843146294204274e+01 -3.5437779307946062e+00 + 14 -7.7405502276036868e+00 1.9431305897646496e+01 2.1526579171664033e+00 + 15 -1.9545657754082125e+01 2.0442371318209393e+01 -2.0523256937154013e+01 + 16 9.5615547920076018e+00 5.4756899497367311e+00 3.5413364373315964e+01 + 17 1.2253504203849257e+01 1.3589807830658817e+01 -2.2500326738186136e+01 + 18 2.2124639486062221e+00 2.2809987521199040e+00 1.5758845653021112e+01 + 19 -6.3950994796785006e+00 -4.8699822827926926e+00 -3.1962502168207942e+00 + 20 -3.3627599797510769e+01 4.5760242653884964e+00 1.1193156541788161e+00 + 21 7.4838568397591079e+00 -5.1207595910489445e-01 -1.4992882449114250e+01 + 22 -3.4449997256078106e+01 2.1741776689366528e+01 -3.0417180343226505e+01 + 23 7.9887113570118933e+00 1.0438063420737590e+01 1.0091519629819238e+01 + 24 9.7852248103822959e+00 9.7889444207140013e+00 1.5136372070559037e+01 + 25 3.5103998923461819e+00 -1.5100586339785624e+00 5.5475098167386134e+00 + 26 -2.3008256029170466e+00 -2.0174388797869449e+00 1.9545086913927323e+00 + 27 1.0039500741707045e+01 -3.1588365173094504e+00 9.3848763376352391e+00 + 28 -1.4083492857943631e+00 4.1375942367837668e+00 2.6358883116452407e+01 + 29 -1.6685913766983656e+01 4.1539019657446268e+00 -3.7537458526927523e+00 + 30 -7.6144642645204907e+00 6.0113715813093060e+00 -3.4564713928280479e+00 + 31 -4.6736071866510853e+00 3.5740208613338460e+00 -3.9804803532942383e+00 + 32 -1.5090127957560838e+01 2.5244087972039599e+00 -4.0536958417737612e-01 + 33 2.2910206651674123e+01 -1.3798345086683828e+01 2.0482484505011463e+01 + 34 -3.2945485908987826e-01 -2.6940721407664836e-01 2.4013911392867491e+00 + 35 4.0268128446735867e+00 -4.2310161488536231e+00 1.1833154238724031e+01 + 36 1.8176664409683010e+00 -9.9717312276132404e+00 -1.0705406852645392e+00 + 37 -8.7538731502277631e+00 1.1752672812645274e+01 -1.1502704798839771e+01 + 38 7.7453544260003293e-01 -2.4965513045447469e+00 -1.2510837732921312e+00 + 39 9.0720516886890437e+00 -1.0241574684450409e+01 -2.0125449908359894e+01 + 40 2.1465855776579673e+01 -1.3945447695026113e+01 -6.8486054161315177e+00 + 41 5.8218260667899235e-01 6.7397922005993927e-03 -4.3763156201017992e+00 + 42 -1.7796616176495530e+01 -1.1876849631671941e+01 -6.5762224655816057e+00 + 43 2.2561922687325264e-01 -2.7952402275494197e+01 2.3071524509277532e+00 + 44 1.8273606348811121e+01 -1.8270176207703763e+01 1.1553297319423622e+01 + 45 -3.0025628389975361e+00 1.0002999257048362e+01 -1.7274093092002033e+01 + 46 -9.9318239294853541e+00 -1.1063063257046228e+01 2.5506588121185374e+01 + 47 1.2015259386911902e+01 7.6825848695752921e+00 7.0333133736024660e+00 + 48 5.7899647779327026e+00 3.2746635122022458e+00 -1.1752244050919269e+00 + 49 -8.9935815020004419e+00 -2.5297833390011153e+01 -1.8128341059967077e+01 + 50 6.1790085074083834e+00 1.1813127434920705e+01 -3.6514228454756243e+00 + 51 -9.2599602619592787e+00 1.9288829774487141e+01 1.8937881926332754e+01 + 52 2.9141853544236550e+01 -2.7494790952397580e+01 3.4660583704205401e+01 + 53 1.1206014879007400e+01 1.7523020000928515e+01 1.2988678958733903e+01 + 54 1.0431466502947194e+01 -1.1687276483271816e+01 -1.1336899434652105e+01 + 55 1.2415001892790189e+01 -1.7878500490336062e+01 -1.6472325204596654e+01 + 56 2.6613894171112085e-01 4.0079831610028149e+00 -9.8746421300278371e+00 + 57 1.5692367582328075e+00 -2.4289345724552045e+00 -9.1995230565583319e-01 + 58 1.1367350546392537e+01 -5.8645633268290105e+00 3.2877167594860066e+00 + 59 1.8898584008894929e+01 1.1671628659054432e+01 -8.5427078178989362e+00 + 60 -1.1387945012612548e+01 -2.9286235529609694e+01 -1.9947277172440270e+01 + 61 -1.4071422389863422e+00 6.4943348750183700e+00 -1.6633123081670118e+00 + 62 -1.2840583041198794e+01 1.2467088032510793e+01 -9.7932585156189589e+00 + 63 1.3563230239150005e+01 -1.2591906395758119e+01 -7.1985326718517948e+00 + 64 1.5316061128145364e+01 1.5709464176394246e+01 3.2563279689814330e+01 +run_vdwl: -410.95413331281003 run_coul: 0 run_stress: ! |2- - 7.7971581234640315e+00 1.8180180509574915e+00 1.5567974498446516e+01 -2.9195299100177184e+01 1.1463660454201184e+02 -5.2901271066816291e-01 + 4.8790084081098820e+02 4.9205993579439655e+02 5.3253514832117412e+02 -4.5873719143318795e+01 2.1842439537916931e+02 9.6108180261237450e+00 run_forces: ! |2 - 1 -2.3557887177307792e+00 6.5793731923015173e+00 6.3446661307546002e+00 - 2 -6.2367472254464031e+00 -2.3761037176199591e+00 -5.8990027484700320e+00 - 3 5.3238059272327787e-01 1.1536607145682118e+00 -8.5829897588453263e-01 - 4 -4.3203333339340588e+00 6.6864673083581083e+00 3.4793826832962589e+00 - 5 -1.7840492185151171e+00 -2.3155960934908837e+00 2.7377581222153680e-01 - 6 2.8816106613622541e+00 7.4501692252795770e+00 1.7092006941013815e+00 - 7 -2.8584187538461769e+00 -2.3893423666220168e+00 2.2712697534638027e+00 - 8 2.6439659507712282e-01 1.5681078897310405e+00 -2.1056485467168455e+00 - 9 -1.6108220540466460e+00 -6.1741812147002300e+00 -7.0538474688530526e+00 - 10 -1.5537395777250562e+00 -4.3955446040745887e+00 -5.9667736677685053e+00 - 11 8.0104517885225182e+00 -8.3131733252237368e+00 5.2213147662230943e+00 - 12 -1.4435736887913940e+01 -8.9362068248018307e+00 -9.1408788688901357e+00 - 13 -2.9914115492926050e+00 1.5429230434822207e+01 -9.0984604918070788e-01 - 14 -5.4746584593313159e+00 9.9027748295330564e+00 2.2366269028203853e+00 - 15 -1.0550844601713422e+01 9.6107656645359096e+00 -8.8185763639657502e+00 - 16 4.5023825249444860e+00 2.6965293303384019e+00 1.6638570998809584e+01 - 17 2.3773309428087694e+00 6.6422561690528514e+00 -1.0829016891781128e+01 - 18 1.8114374434267531e+00 -3.0183319744394677e-01 9.6008681727027714e+00 - 19 -4.5474501019651816e+00 -3.8744552075410721e+00 -2.7559291041454143e-01 - 20 -1.7142681562663874e+01 3.3426003047767030e+00 1.1954254910500022e+00 - 21 3.8576154875972057e+00 1.2952295974238952e+00 -6.8418604194700734e+00 - 22 -1.6932518707227068e+01 7.9121058022000454e+00 -1.1375062696143653e+01 - 23 2.9996562341895361e+00 5.6579801576633635e+00 4.4728006000546641e+00 - 24 5.1680026224182871e+00 5.1810573601411045e+00 6.9298319426021155e+00 - 25 3.1353884361512914e+00 1.6058771944664529e-01 3.4758213715479744e+00 - 26 -1.5161565674716488e+00 -1.5510416049393845e+00 5.1443392259165305e-02 - 27 5.8829868840537012e+00 -1.4576271120974353e+00 3.0939941761392094e+00 - 28 1.6230499697020511e+00 1.4636285126942963e+00 1.1875062811913887e+01 - 29 -9.0044083076844927e+00 8.9978643282364112e-01 -3.6333182759219680e+00 - 30 -3.3592923882740333e+00 5.2571864710026954e+00 -1.7077396196968402e+00 - 31 -1.6500480953824879e+00 3.5931111402419305e+00 -1.8893711494790042e+00 - 32 -8.3873358693088083e+00 1.4007390010793448e+00 -1.9140680409249233e+00 - 33 1.1929925271781036e+01 -7.5607293607213562e+00 8.9276374053193166e+00 - 34 -5.8208023141639853e-01 -5.5745007964822024e-01 1.8277744619456637e+00 - 35 1.7136741165547187e+00 -2.1140334235225700e+00 7.3627368355304368e+00 - 36 9.8461575627457365e-01 -5.1895947221609999e+00 -1.7416681629788844e+00 - 37 -4.3479597602556987e+00 5.9771199348457786e+00 -6.4035952128921325e+00 - 38 5.4022686330729042e-01 -1.9715997267295688e+00 -8.5655067815022723e-01 - 39 3.9223699424296088e+00 -4.0527508147694391e+00 -9.4209981476048874e+00 - 40 1.1452927978439993e+01 -4.8883937399550499e+00 -3.5415966186040104e+00 - 41 9.6744931407782142e-01 -2.1966543538862224e-01 -2.7321296820305050e+00 - 42 -8.2423780480934816e+00 -5.1198905741883944e+00 -3.2132369293703431e+00 - 43 1.3449232112837139e-01 -1.4266031489439955e+01 9.0529636113665890e-01 - 44 9.2864716878942914e+00 -1.0653224674860530e+01 6.0756644746289155e+00 - 45 -7.3279419010510516e-01 6.2791577709783972e+00 -8.9108524114379080e+00 - 46 -1.9039679778788625e+00 -4.0528901631980760e+00 1.1630733460046352e+01 - 47 6.3763337760997540e+00 5.1233125844104510e+00 2.8138206914970656e+00 - 48 2.3380859800951628e+00 2.2326450966381390e+00 1.5287384487626418e-01 - 49 -2.8014223230382376e+00 -1.2044581352367127e+01 -8.0347575819620474e+00 - 50 2.1422145518477187e+00 7.2424826745901107e+00 -3.0637741546937911e+00 - 51 -4.1001979259164552e+00 8.5374368127020315e+00 8.7144930213835430e+00 - 52 1.1806523391252540e+01 -1.2284601329073553e+01 1.3944720496276224e+01 - 53 5.1475653317387939e+00 8.0227245379881804e+00 3.2309313222296896e+00 - 54 5.7087433874913218e+00 -5.6601583438330563e+00 -4.8237069484155661e+00 - 55 7.3380406496835295e+00 -8.4939091917007623e+00 -8.9244600192476753e+00 - 56 -1.2296439276523572e+00 2.7286867585656513e+00 -5.9003523038759793e+00 - 57 6.7476852384192298e-01 -3.7254641308262482e+00 2.8703807089098310e-02 - 58 7.1320373971199791e+00 -4.6322478918816286e+00 3.6412286305653043e+00 - 59 7.1937029046281671e+00 4.5742558433451368e+00 -3.7956679883677404e+00 - 60 -2.8288653495291820e+00 -1.3157182815231137e+01 -8.0095169657552905e+00 - 61 -9.9276745329887783e-01 3.0408835454693719e+00 7.7871977254688995e-01 - 62 -7.4381007616019534e+00 6.1448378054475778e+00 -4.6683183548425067e+00 - 63 5.5682593755810563e+00 -7.3119820285913608e+00 -2.0100166481798887e-01 - 64 6.5075012240147911e+00 6.2545959336473818e+00 1.4555696233577285e+01 + 1 -6.5302803795000290e+00 1.5008954908518220e+01 1.2782766637899464e+01 + 2 -1.2934741296371032e+01 -3.6438072106762904e+00 -1.0246581399698554e+01 + 3 1.0643480774329184e+00 1.0989547091417427e-01 1.4801781422346918e+00 + 4 -8.9226910214328239e+00 1.6321523200898003e+01 6.2179284477980232e+00 + 5 -4.5119654536969218e+00 -4.1943337605490028e+00 -4.8629594604243609e-01 + 6 3.4244292871038868e+00 1.1012732723744625e+01 3.2299851721747284e+00 + 7 -5.5862410538320386e+00 -6.6671008844509725e+00 5.1913141572097166e+00 + 8 5.3126458099185025e-01 3.4389030581062028e+00 -4.5870201926573246e+00 + 9 -1.5622177052008701e+00 -8.9020051785312262e+00 -1.4701518090551732e+01 + 10 -3.0591678312765946e+00 -5.4158915784047590e+00 -1.0964556434767903e+01 + 11 1.6768303951099774e+01 -1.5065980362127185e+01 8.6873741539509943e+00 + 12 -2.8813455142674830e+01 -2.0677967398177774e+01 -1.8373258081926309e+01 + 13 -6.2569142109062987e+00 2.7676713246771225e+01 -3.2364279874555373e+00 + 14 -7.8393240949615413e+00 1.9273532542231486e+01 2.1077587433100926e+00 + 15 -1.9352852035481355e+01 2.0180072338350978e+01 -2.0170893936505685e+01 + 16 9.4324861638733104e+00 5.3569724992305350e+00 3.5033266543818804e+01 + 17 1.2060916139212019e+01 1.3441297772382116e+01 -2.2283643611677071e+01 + 18 2.0111753518086517e+00 2.4058400344736341e+00 1.5784276453941457e+01 + 19 -6.5346697411474599e+00 -4.9781337821759220e+00 -3.2673336920063463e+00 + 20 -3.3284105689885557e+01 4.3787585843148262e+00 9.3274022092125008e-01 + 21 7.5368441125225569e+00 -6.6312144471864132e-01 -1.5138365776222530e+01 + 22 -3.4057426354942756e+01 2.1405565842769381e+01 -2.9984321416266358e+01 + 23 8.0469707811206597e+00 1.0477541834191719e+01 1.0131508224936237e+01 + 24 9.8383826417631148e+00 9.6349625198578526e+00 1.5013294254149651e+01 + 25 3.4810928893469715e+00 -1.4841921158444644e+00 5.4642693824111372e+00 + 26 -2.3223608191381340e+00 -1.9382774168314612e+00 1.9587113445207314e+00 + 27 1.0055183772571926e+01 -3.2340066923335420e+00 9.4069162395840653e+00 + 28 -1.4807366090187568e+00 4.2563893473777270e+00 2.6233758242745271e+01 + 29 -1.6703205460657923e+01 4.1651596726989162e+00 -3.7499748242430431e+00 + 30 -7.5315305395260133e+00 5.9234388839590926e+00 -3.4452711570790400e+00 + 31 -4.6531876936546235e+00 3.5592882805052772e+00 -3.9598740266606969e+00 + 32 -1.4944303903312775e+01 2.4471615913038161e+00 -4.2650219550740687e-01 + 33 2.2658757219633507e+01 -1.3584416809504527e+01 2.0208960807112184e+01 + 34 -3.3589165465629545e-01 -2.6107343201152533e-01 2.4480790007625792e+00 + 35 4.0211644744872297e+00 -4.1429951008983439e+00 1.1760815779271793e+01 + 36 1.6800414992388888e+00 -9.9255954579260965e+00 -1.2707502624572800e+00 + 37 -8.6804527612389748e+00 1.1664083566069120e+01 -1.1501862395898650e+01 + 38 8.4680311647032236e-01 -2.4612760516651839e+00 -1.2097356180320062e+00 + 39 8.9453757306916213e+00 -1.0088842671984429e+01 -2.0010220469214108e+01 + 40 2.1504084288180351e+01 -1.3896767860015089e+01 -6.8807964610220305e+00 + 41 7.0920990633236713e-01 1.2470146465265874e-01 -4.2863469697626764e+00 + 42 -1.7782621211784086e+01 -1.1955425533865377e+01 -6.6645896379089864e+00 + 43 1.1161210933461418e-01 -2.7806283629207936e+01 2.1722600588316636e+00 + 44 1.8203724536783220e+01 -1.8177439994718490e+01 1.1405342753966950e+01 + 45 -3.0178433365984279e+00 9.8077736148291894e+00 -1.7038567454709415e+01 + 46 -9.8284407570915224e+00 -1.0940905728232703e+01 2.5546254074522583e+01 + 47 1.1994531752732673e+01 7.6401656163848370e+00 6.9803825716270822e+00 + 48 5.7959428775443431e+00 3.3532761798385975e+00 -1.2090959321884160e+00 + 49 -9.0871621934125741e+00 -2.5525880549057131e+01 -1.8352634645685395e+01 + 50 6.2385949228372839e+00 1.1775731352242135e+01 -3.6905119289093129e+00 + 51 -9.3751646607544306e+00 1.9380398875813281e+01 1.8936970290617868e+01 + 52 2.8857474615857534e+01 -2.7077834887393038e+01 3.4226465823003075e+01 + 53 1.1272120589697714e+01 1.7723730455257613e+01 1.3346433354217156e+01 + 54 1.0332668416350394e+01 -1.1587076788781554e+01 -1.1187068870176809e+01 + 55 1.2173218480738553e+01 -1.7697903958592068e+01 -1.6191659128871123e+01 + 56 2.8687984465975036e-01 3.8573613826299376e+00 -9.8055015944721848e+00 + 57 1.5729444649974420e+00 -2.4852524890772023e+00 -9.1852174894903216e-01 + 58 1.1318588067888333e+01 -5.7432426696637133e+00 3.1502768462440778e+00 + 59 1.8921515215481648e+01 1.1640044816648190e+01 -8.5417711391321323e+00 + 60 -1.1460356409734461e+01 -2.9330410460922113e+01 -2.0104676097775538e+01 + 61 -1.3788623174852395e+00 6.5163432076409729e+00 -1.5956661994290990e+00 + 62 -1.2770749422150793e+01 1.2364427527668891e+01 -9.6757027946868899e+00 + 63 1.3527485731142161e+01 -1.2652030425033526e+01 -7.2614405652239205e+00 + 64 1.5374786151597569e+01 1.5882729911096058e+01 3.2580670961989632e+01 ... diff --git a/unittest/testing/Temporary/CTestCostData.txt b/unittest/testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/unittest/testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/unittest/testing/Temporary/LastTest.log b/unittest/testing/Temporary/LastTest.log new file mode 100644 index 0000000000..da81e82de1 --- /dev/null +++ b/unittest/testing/Temporary/LastTest.log @@ -0,0 +1,3 @@ +Start testing: May 22 23:25 EDT +---------------------------------------------------------- +End testing: May 22 23:25 EDT From ed675cb306604c417d45b3ff313dbfd5685dae49 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Sun, 26 May 2024 19:13:28 +0100 Subject: [PATCH 149/332] Added setting of extscalar in fix_plumed --- src/PLUMED/fix_plumed.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 350a31b45d..14dcd15d91 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -205,6 +205,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : double dt=update->dt; p->cmd("setTimestep",&dt); + extscalar = 1; scalar_flag = 1; energy_global_flag = virial_global_flag = 1; thermo_energy = thermo_virial = 1; From 5685c5c74b737491393215d1eed0000fa3d77245 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Sun, 26 May 2024 19:17:00 +0100 Subject: [PATCH 150/332] Fixed list of supported version of plumed --- src/PLUMED/fix_plumed.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 14dcd15d91..4541fe3db6 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -79,7 +79,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("getApiVersion",&api_version); if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " - "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x are tested and supported."); + "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x 2.9.x are tested and supported."); #if !defined(MPI_STUBS) // If the -partition option is activated then enable From bd5c60060802f993ad13e36b1914fb3a4ee7fbec Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 27 May 2024 23:58:58 -0400 Subject: [PATCH 151/332] dump custom, 'typelabel' attribute writing strings to dump files previously was not implemented in general way. did not refactor to make more general. NOTE: added value to middle of enum --- doc/src/dump.rst | 23 ++++++++++++----------- src/dump.h | 2 +- src/dump_custom.cpp | 18 ++++++++++++++++-- src/label_map.h | 1 + 4 files changed, 30 insertions(+), 14 deletions(-) diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 9f2be8c129..a8175fa612 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -114,6 +114,7 @@ Syntax proc = ID of processor that owns atom procp1 = ID+1 of processor that owns atom type = atom type + typelabel = atom :doc:`type label ` element = name of atom element, as defined by :doc:`dump_modify ` command mass = atom mass x,y,z = unscaled atom coordinates @@ -775,21 +776,21 @@ command creates a per-atom array with six columns: Per-atom attributes used as arguments to the *custom* and *cfg* styles: -The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*, -*vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. +The *id*, *mol*, *proc*, *procp1*, *type*, *typelabel*, *element*, *mass*, +*vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. -*Id* is the atom ID. *Mol* is the molecule ID, included in the data -file for molecular systems. *Proc* is the ID of the processor (0 to +*Id* is the atom ID. *Mol* is the molecule ID, included in the data file +for molecular systems. *Proc* is the ID of the processor (0 to :math:`N_\text{procs}-1`) that currently owns the atom. *Procp1* is the proc ID+1, which can be convenient in place of a *type* attribute (1 to :math:`N_\text{types}`) for coloring atoms in a visualization program. -*Type* is the atom type (1 to :math:`N_\text{types}`). *Element* is -typically the chemical name of an element, which you must assign to each -type via the :doc:`dump_modify element ` command. More -generally, it can be any string you wish to associated with an atom -type. *Mass* is the atom mass. The quantities *vx*, *vy*, *vz*, *fx*, -*fy*, *fz*, and *q* are components of atom velocity and force and atomic -charge. +*Type* is the atom type (1 to :math:`N_\text{types}`). *Typelabel* is the +atom :doc:`type label `. *Element* is typically the +chemical name of an element, which you must assign to each type via the +:doc:`dump_modify element ` command. More generally, it can +be any string you wish to associated with an atom type. *Mass* is the atom +mass. The quantities *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are +components of atom velocity and force and atomic charge. There are several options for outputting atom coordinates. The *x*, *y*, and *z* attributes write atom coordinates "unscaled", in the diff --git a/src/dump.h b/src/dump.h index 43baf96ccf..e5711af7a7 100644 --- a/src/dump.h +++ b/src/dump.h @@ -107,7 +107,7 @@ class Dump : protected Pointers { char *format_int_user; char *format_bigint_user; char **format_column_user; - enum { INT, DOUBLE, STRING, BIGINT }; + enum { INT, DOUBLE, STRING, STRING2, BIGINT }; std::map key2col; std::vector keyword_user; diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index fb07efd561..1676388de0 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -23,6 +23,7 @@ #include "fix_store_atom.h" #include "group.h" #include "input.h" +#include "label_map.h" #include "memory.h" #include "modify.h" #include "region.h" @@ -36,7 +37,7 @@ using namespace LAMMPS_NS; // customize by adding keyword // also customize compute_property_atom.cpp -enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS, +enum{ID,MOL,PROC,PROCP1,TYPE,TYPELABEL,ELEMENT,MASS, X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI, XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI, IX,IY,IZ, @@ -140,6 +141,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : if (vtype[i] == Dump::INT) cols += "%d "; else if (vtype[i] == Dump::DOUBLE) cols += "%g "; else if (vtype[i] == Dump::STRING) cols += "%s "; + else if (vtype[i] == Dump::STRING2) cols += "%s "; else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " "; vformat[i] = nullptr; } @@ -695,7 +697,12 @@ int DumpCustom::count() for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; ptr = dchoose; nstride = 1; - } else if (thresh_array[ithresh] == ELEMENT) { + } else if (thresh_array[ithresh] == TYPELABEL) { // dead code? + int *type = atom->type; + for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; + ptr = dchoose; + nstride = 1; + } else if (thresh_array[ithresh] == ELEMENT) { // dead code? int *type = atom->type; for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; ptr = dchoose; @@ -1235,6 +1242,8 @@ int DumpCustom::convert_string(int n, double *mybuf) offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]); + else if (vtype[j] == Dump::STRING2) + offset += sprintf(&sbuf[offset],vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str()); else if (vtype[j] == Dump::BIGINT) offset += sprintf(&sbuf[offset],vformat[j], static_cast (mybuf[m])); @@ -1283,6 +1292,8 @@ void DumpCustom::write_lines(int n, double *mybuf) else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) fprintf(fp,vformat[j],typenames[(int) mybuf[m]]); + else if (vtype[j] == Dump::STRING2) + fprintf(fp,vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str()); else if (vtype[j] == Dump::BIGINT) fprintf(fp,vformat[j],static_cast (mybuf[m])); m++; @@ -1323,6 +1334,9 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"element") == 0) { pack_choice[iarg] = &DumpCustom::pack_type; vtype[iarg] = Dump::STRING; + } else if (strcmp(arg[iarg],"typelabel") == 0) { + pack_choice[iarg] = &DumpCustom::pack_type; + vtype[iarg] = Dump::STRING2; } else if (strcmp(arg[iarg],"mass") == 0) { pack_choice[iarg] = &DumpCustom::pack_mass; vtype[iarg] = Dump::DOUBLE; diff --git a/src/label_map.h b/src/label_map.h index 0dfc42c9b5..eeab3aeae8 100644 --- a/src/label_map.h +++ b/src/label_map.h @@ -22,6 +22,7 @@ namespace LAMMPS_NS { class LabelMap : protected Pointers { friend class AtomVec; + friend class DumpCustom; friend class DumpXYZ; friend class ReadData; From 09a57c01da4cffdc3a37a6740a66b9931657b2e5 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 28 May 2024 11:02:57 +0100 Subject: [PATCH 152/332] Corrected email address --- examples/PACKAGES/cgdna/util/lj2real.py | 2 +- examples/PACKAGES/cgdna/util/lmp2vis.py | 2 +- examples/PACKAGES/cgdna/util/nbps.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/PACKAGES/cgdna/util/lj2real.py b/examples/PACKAGES/cgdna/util/lj2real.py index 7b4f3bac28..69076e9b01 100644 --- a/examples/PACKAGES/cgdna/util/lj2real.py +++ b/examples/PACKAGES/cgdna/util/lj2real.py @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py index ac74bdb9f6..9f55910d6f 100644 --- a/examples/PACKAGES/cgdna/util/lmp2vis.py +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py index d48633f391..a067dca1ba 100644 --- a/examples/PACKAGES/cgdna/util/nbps.py +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains From 017d69f0e1a09b162a03bbdc289b78fd2985fce9 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 28 May 2024 11:19:32 +0100 Subject: [PATCH 153/332] Removed whitespace --- doc/src/bond_oxdna.rst | 8 +++----- doc/src/pair_oxdna.rst | 9 +++------ doc/src/pair_oxdna2.rst | 8 +++----- doc/src/pair_oxrna2.rst | 10 ++++------ src/CG-DNA/bond_oxdna_fene.cpp | 4 ++-- src/CG-DNA/constants_oxdna.cpp | 4 ++-- src/CG-DNA/pair_oxdna2_dh.cpp | 2 +- src/CG-DNA/pair_oxdna_excv.cpp | 4 ++-- src/CG-DNA/pair_oxdna_hbond.cpp | 2 +- src/CG-DNA/pair_oxdna_stk.cpp | 2 +- src/CG-DNA/pair_oxdna_xstk.cpp | 2 +- src/CG-DNA/pair_oxrna2_xstk.cpp | 2 +- 12 files changed, 24 insertions(+), 33 deletions(-) diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 8c2ddfa5a0..c6c11ba095 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -58,8 +58,7 @@ Examples be changed without reparameterizing the entire model. They are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). These can also be read from a potential file with correct unit style by specifying the name - of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -146,7 +145,7 @@ For each style oxdna, oxdna2 and oxrna2, the first parameter argument can be a f bond_style oxdna/fene bond_coeff * oxdna.lj -will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. +will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the above bonded interactions there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -154,8 +153,7 @@ The file can define multiple potential parameters for both bonded and pair inter * fene epsilon delta r0 There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index 4a0ef0d168..f5dc0fd94e 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -90,8 +90,7 @@ Examples .. note:: The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -159,8 +158,7 @@ For each pair style above the first non-modifiable argument can be a filename, a pair_coeff 1 4 oxdna/hbond seqav oxdna.lj -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -182,8 +180,7 @@ If potential customization is required, the potential file reading can be mixed will read the stacking and coaxial stacking potential parameters from the manual specification and all others from the potential file *oxdna.lj*. There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 38778edc09..1c7bd2ae8f 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -102,8 +102,7 @@ Examples .. note:: The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -170,7 +169,7 @@ Therefore the following command: pair_coeff 1 4 oxdna2/hbond seqdep oxdna.real -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -194,8 +193,7 @@ If potential customization is required, the potential file reading can be mixed will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxdna2.lj*. There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 0ea55c889e..60bbbd6fef 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -41,7 +41,7 @@ Syntax *oxrna2/stk* args = seq T xi kappa 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) xi = 1.40206 (LJ units) or 8.35864576375849 (real units), temperature-independent coefficient in stacking strength kappa = 2.77 (LJ units) or 0.005504556 (real units), coefficient of linear temperature dependence in stacking strength *oxrna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -106,8 +106,7 @@ Examples .. note:: The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -174,7 +173,7 @@ Therefore the following command: pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -199,8 +198,7 @@ If potential customization is required, the potential file reading can be mixed will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxrna2.lj*. There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 7a60ae3555..623963e925 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -225,7 +225,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) ebond = -0.5 * k[type] * log(rlogarg); } - // switching to capped force for r-r0 -> Delta at + // switching to capped force for r-r0 -> Delta at // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { @@ -356,7 +356,7 @@ void BondOxdnaFene::coeff(int narg, char **arg) } if (iloc != arg[0] || potential_name != "fene") error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", arg[1], arg[0]); } - + MPI_Bcast(&k_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&Delta_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&r0_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp index f3623f4dab..0c5ff27149 100644 --- a/src/CG-DNA/constants_oxdna.cpp +++ b/src/CG-DNA/constants_oxdna.cpp @@ -60,9 +60,9 @@ void ConstantsOxdna::set_real_units() // oxRNA 2 parameters in real units // d_cs_x = -3.4072 = d_cs for RNA d_cs_z = +1.7036; - d_cst_x_3p = +3.4072, + d_cst_x_3p = +3.4072; d_cst_y_3p = +0.8518; - d_cst_x_5p = +1.063949977, + d_cst_x_5p = +1.063949977; d_cst_y_5p = -0.07378929747; }; diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index 7f38c4b96f..582a635567 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -306,7 +306,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - + if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file if (comm->me == 0) { // read value from potential file PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 3a98712818..0b8452a12b 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -574,7 +574,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) } if (iloc != arg[0] || jloc != arg[1] || potential_name != "excv") error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); } - + MPI_Bcast(&epsilon_ss_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&sigma_ss_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_ss_ast_one, 1, MPI_DOUBLE, 0, world); @@ -587,7 +587,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) MPI_Bcast(&sigma_bb_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_bb_ast_one, 1, MPI_DOUBLE, 0, world); } - + // smoothing - determined through continuity and differentiability b_ss_one = 4.0/sigma_ss_one *(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13)) diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 4763f7412d..ba9d3ca610 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -776,7 +776,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) MPI_Bcast(&a_hb3_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb3_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb3_ast_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_hb4_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb4_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb4_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index 7991288c1e..ca9ad7a45b 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -868,7 +868,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) cosphi_st1_ast_one = values.next_double(); a_st2_one = values.next_double(); cosphi_st2_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index af80046b50..5bc0bbb874 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -751,7 +751,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index c5f4218d8f..ff70740589 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -675,7 +675,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) a_xst8_one = values.next_double(); theta_xst8_0_one = values.next_double(); dtheta_xst8_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { From b7f86f6e348632abe95ea5d76d37d9be5e0f8870 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 28 May 2024 11:31:42 +0100 Subject: [PATCH 154/332] Removed more whitespace --- src/CG-DNA/pair_oxdna2_dh.cpp | 2 +- src/CG-DNA/pair_oxdna_hbond.cpp | 2 +- src/CG-DNA/pair_oxdna_stk.cpp | 2 +- src/CG-DNA/pair_oxdna_xstk.cpp | 2 +- src/CG-DNA/pair_oxrna2_xstk.cpp | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index 582a635567..1073eab844 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -306,7 +306,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - + if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file if (comm->me == 0) { // read value from potential file PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index ba9d3ca610..0f7db91300 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -776,7 +776,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) MPI_Bcast(&a_hb3_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb3_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb3_ast_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_hb4_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb4_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb4_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index ca9ad7a45b..d7f85cb274 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -868,7 +868,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) cosphi_st1_ast_one = values.next_double(); a_st2_one = values.next_double(); cosphi_st2_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index 5bc0bbb874..a634433fb1 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -751,7 +751,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index ff70740589..7c551f4e67 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -675,7 +675,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) a_xst8_one = values.next_double(); theta_xst8_0_one = values.next_double(); dtheta_xst8_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { From 61b8619f07b1e97e95506415796ef135c8631f95 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 30 May 2024 11:34:41 -0400 Subject: [PATCH 155/332] let dump_modify types numeric revert labels --- src/dump_xyz.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index c424a98feb..018fa754d7 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -125,13 +125,6 @@ int DumpXYZ::modify_param(int narg, char **arg) if (strcmp(arg[0],"types") == 0) { if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); - if (strcmp(arg[1],"numeric") == 0) { - return 2; - } else if (strcmp(arg[1],"labels") == 0) { - if (!atom->labelmapflag) - error->all(FLERR, "Label map must be defined when using 'types labels'"); - } else error->all(FLERR, "Illegal option for dump_modify 'types' keyword"); - if (typenames) { for (int i = 1; i <= ntypes; i++) @@ -141,6 +134,13 @@ int DumpXYZ::modify_param(int narg, char **arg) typenames = nullptr; } + if (strcmp(arg[1],"numeric") == 0) { + return 2; + } else if (strcmp(arg[1],"labels") == 0) { + if (!atom->labelmapflag) + error->all(FLERR, "Label map must be defined when using 'types labels'"); + } else error->all(FLERR, "Illegal option for dump_modify 'types' keyword"); + typenames = new char*[ntypes+1]; for (int itype = 1; itype <= ntypes; itype++) { typenames[itype] = utils::strdup(atom->lmap->typelabel[itype-1]); From 1d7fa4f1a8e1880e661e4fb1a74c332ef45b8767 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 30 May 2024 19:41:28 -0400 Subject: [PATCH 156/332] register build number for Windows 11 24H2 --- src/platform.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/platform.cpp b/src/platform.cpp index 7e9fa820fa..7cc4815f51 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -248,6 +248,8 @@ std::string platform::os_info() buf = "Windows 11 22H2"; } else if (build == "22631") { buf = "Windows 11 23H2"; + } else if (build == "26100") { + buf = "Windows 11 24H2"; } else { buf = "Windows Build " + build; } From fcdcf659953affa5489e994977fc0320dddc660d Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 31 May 2024 15:12:37 +0200 Subject: [PATCH 157/332] creation + working CPU new pair style dpd/charged which is the combination of dpd and coul/slater/long Working on CPU, GPU in progress --- lib/gpu/lal_dpd_charged.cpp | 187 ++++++++++ lib/gpu/lal_dpd_charged.cu | 443 ++++++++++++++++++++++ lib/gpu/lal_dpd_charged.h | 89 +++++ lib/gpu/lal_dpd_charged_ext.cpp | 133 +++++++ src/DPD-BASIC/pair_dpd_charged.cpp | 574 +++++++++++++++++++++++++++++ src/DPD-BASIC/pair_dpd_charged.h | 66 ++++ src/GPU/pair_dpd_charged_gpu.cpp | 441 ++++++++++++++++++++++ src/GPU/pair_dpd_charged_gpu.h | 45 +++ 8 files changed, 1978 insertions(+) create mode 100644 lib/gpu/lal_dpd_charged.cpp create mode 100644 lib/gpu/lal_dpd_charged.cu create mode 100644 lib/gpu/lal_dpd_charged.h create mode 100644 lib/gpu/lal_dpd_charged_ext.cpp create mode 100644 src/DPD-BASIC/pair_dpd_charged.cpp create mode 100644 src/DPD-BASIC/pair_dpd_charged.h create mode 100644 src/GPU/pair_dpd_charged_gpu.cpp create mode 100644 src/GPU/pair_dpd_charged_gpu.h diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp new file mode 100644 index 0000000000..1f5209852b --- /dev/null +++ b/lib/gpu/lal_dpd_charged.cpp @@ -0,0 +1,187 @@ +/*************************************************************************** + dpd.cpp + ------------------- + Trung Dac Nguyen (ORNL) + + Class for acceleration of the dpd pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : Jan 15, 2014 + email : nguyentd@ornl.gov + ***************************************************************************/ + +#if defined(USE_OPENCL) +#include "dpd_cl.h" +#elif defined(USE_CUDART) +const char *dpd=0; +#else +#include "dpd_cubin.h" +#endif + +#include "lal_dpd.h" +#include +namespace LAMMPS_AL { +#define DPDT DPD + +extern Device device; + +template +DPDT::DPD() : BaseDPD(), _allocated(false) { +} + +template +DPDT::~DPD() { + clear(); +} + +template +int DPDT::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int DPDT::init(const int ntypes, + double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, + double **host_cut, double *host_special_lj, + const bool tstat_only, + const int nlocal, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, + const double gpu_split, FILE *_screen) { + const int max_shared_types=this->device->max_shared_types(); + + int onetype=0; + #ifdef USE_OPENCL + if (maxspecial==0) + for (int i=1; i0) { + if (onetype>0) + onetype=-1; + else if (onetype==0) + onetype=i*max_shared_types+j; + } + if (onetype<0) onetype=0; + #endif + + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, + gpu_split,_screen,dpd,"k_dpd",onetype); + if (success!=0) + return success; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, + host_sigma,host_cut); + + UCL_H_Vec host_rsq(lj_types*lj_types,*(this->ucl_device), + UCL_WRITE_ONLY); + cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); + + double special_sqrt[4]; + special_sqrt[0] = sqrt(host_special_lj[0]); + special_sqrt[1] = sqrt(host_special_lj[1]); + special_sqrt[2] = sqrt(host_special_lj[2]); + special_sqrt[3] = sqrt(host_special_lj[3]); + + UCL_H_Vec dview; + sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(host_special_lj,4,*(this->ucl_device)); + ucl_copy(sp_lj,dview,false); + sp_sqrt.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(special_sqrt,4,*(this->ucl_device)); + ucl_copy(sp_sqrt,dview,false); + + _tstat_only = 0; + if (tstat_only) _tstat_only=1; + + _allocated=true; + this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes()+sp_sqrt.row_bytes(); + return 0; +} + +template +void DPDT::clear() { + if (!_allocated) + return; + _allocated=false; + + coeff.clear(); + cutsq.clear(); + sp_lj.clear(); + sp_sqrt.clear(); + this->clear_atomic(); +} + +template +double DPDT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(DPD); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +int DPDT::loop(const int eflag, const int vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + if (shared_types) { + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &sp_sqrt, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, + &this->_dtinvsqrt, &this->_seed, &this->_timestep, + &this->_tstat_only, &this->_threads_per_atom); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, + &this->_seed, &this->_timestep, &this->_tstat_only, + &this->_threads_per_atom); + } + this->time_pair.stop(); + return GX; +} + +template +void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut) +{ + UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma, + host_sigma,host_cut); +} + +template class DPD; +} diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu new file mode 100644 index 0000000000..c6fd4f0e46 --- /dev/null +++ b/lib/gpu/lal_dpd_charged.cu @@ -0,0 +1,443 @@ +// ************************************************************************** +// dpd.cu +// ------------------- +// Trung Dac Nguyen (ORNL) +// +// Device code for acceleration of the dpd pair style +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : Jan 15, 2014 +// email : nguyentd@ornl.gov +// *************************************************************************** + +#if defined(NV_KERNEL) || defined(USE_HIP) +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +_texture( pos_tex,float4); +_texture( vel_tex,float4); +#else +_texture_2d( pos_tex,int4); +_texture_2d( vel_tex,int4); +#endif +#else +#define pos_tex x_ +#define vel_tex v_ +#endif + +#define EPSILON (numtyp)1.0e-10 + +//#define _USE_UNIFORM_SARU_LCG +//#define _USE_UNIFORM_SARU_TEA8 +//#define _USE_GAUSSIAN_SARU_LCG + +#if !defined(_USE_UNIFORM_SARU_LCG) && !defined(_USE_UNIFORM_SARU_TEA8) && !defined(_USE_GAUSSIAN_SARU_LCG) +#define _USE_UNIFORM_SARU_LCG +#endif + +// References: +// 1. Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comput. Phys. Comm. 184 (2013), 1119–1128. +// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201. +// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19 + +#define LCGA 0x4beb5d59 /* Full period 32 bit LCG */ +#define LCGC 0x2600e1f7 +#define oWeylPeriod 0xda879add /* Prime period 3666320093 */ +#define oWeylOffset 0x8009d14b +#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */ + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] +// using the inherent LCG, then multiply u with sqrt(3) to "match" +// with a normal random distribution. +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +// Curly brackets to make variables local to the scope. +#ifdef _USE_UNIFORM_SARU_LCG +#define SQRT3 (numtyp)1.7320508075688772935274463 +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + unsigned int v = (state ^ (state>>26)) + wstate; \ + unsigned int s = (signed int)((v^(v>>20))*0x6957f5a7); \ + randnum = SQRT3*(s*TWO_N32*(numtyp)2.0-(numtyp)1.0); \ +} +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8 +// then multiply u with sqrt(3) to "match" with a normal random distribution +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +#ifdef _USE_UNIFORM_SARU_TEA8 +#define SQRT3 (numtyp)1.7320508075688772935274463 +#define k0 0xA341316C +#define k1 0xC8013EA4 +#define k2 0xAD90777D +#define k3 0x7E95761E +#define delta 0x9e3779b9 +#define rounds 8 +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + unsigned int sum = 0; \ + for (int i=0; i < rounds; i++) { \ + sum += delta; \ + state += ((wstate<<4) + k0)^(wstate + sum)^((wstate>>5) + k1); \ + wstate += ((state<<4) + k2)^(state + sum)^((state>>5) + k3); \ + } \ + unsigned int v = (state ^ (state>>26)) + wstate; \ + unsigned int s = (signed int)((v^(v>>20))*0x6957f5a7); \ + randnum = SQRT3*(s*TWO_N32*(numtyp)2.0-(numtyp)1.0); \ +} +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0], +// and uses the polar method (Marsaglia's) to transform to a normal random value +// This is used to compared with CPU DPD using RandMars::gaussian() +#ifdef _USE_GAUSSIAN_SARU_LCG +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state=0x12345678; \ + unsigned int wstate=12345678; \ + state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + unsigned int v, s; \ + numtyp r1, r2, rsq; \ + while (1) { \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + v = (state ^ (state>>26)) + wstate; \ + s = (signed int)((v^(v>>20))*0x6957f5a7); \ + r1 = s*TWO_N32*(numtyp)2.0-(numtyp)1.0; \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + v = (state ^ (state>>26)) + wstate; \ + s = (signed int)((v^(v>>20))*0x6957f5a7); \ + r2 = s*TWO_N32*(numtyp)2.0-(numtyp)1.0; \ + rsq = r1 * r1 + r2 * r2; \ + if (rsq < (numtyp)1.0) break; \ + } \ + numtyp fac = ucl_sqrt((numtyp)-2.0*log(rsq)/rsq); \ + randnum = r2*fac; \ +} +#endif + +__kernel void k_dpd(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict coeff, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global numtyp *restrict sp_sqrt, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp3 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, + const __global numtyp4 *restrict v_, + const __global numtyp *restrict cutsq, + const numtyp dtinvsqrt, const int seed, + const int timestep, const int tstat_only, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + int n_stride; + local_allocate_store_pair(); + + acctyp3 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } + + if (ii tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + numtyp force = (numtyp)0.0; + if (!tstat_only) force = coeff[mtype].x*wd; + force -= coeff[mtype].y*wd*wd*dot*rinv; + force *= factor_dpd; + force += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force*=rinv; + + f.x+=delx*force; + f.y+=dely*force; + f.z+=delz*force; + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy+=factor_dpd*e; + } + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); +} + +__kernel void k_dpd_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict coeff_in, + const __global numtyp *restrict sp_lj_in, + const __global numtyp *restrict sp_sqrt_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp3 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, + const __global numtyp4 *restrict v_, + const __global numtyp *restrict cutsq, + const numtyp dtinvsqrt, const int seed, + const int timestep, const int tstat_only, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + #ifndef ONETYPE + __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[4]; + __local numtyp sp_sqrt[4]; + if (tid<4) { + sp_lj[tid]=sp_lj_in[tid]; + sp_sqrt[tid]=sp_sqrt_in[tid]; + } + if (tid tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + #ifndef ONETYPE + const numtyp coeffx=coeff[mtype].x; + const numtyp coeffy=coeff[mtype].y; + const numtyp coeffz=coeff[mtype].z; + #endif + numtyp force = (numtyp)0.0; + if (!tstat_only) force = coeffx*wd; + force -= coeffy*wd*wd*dot*rinv; + #ifndef ONETYPE + force *= factor_dpd; + force += factor_sqrt*coeffz*wd*randnum*dtinvsqrt; + #else + force += coeffz*wd*randnum*dtinvsqrt; + #endif + force*=rinv; + + f.x+=delx*force; + f.y+=dely*force; + f.z+=delz*force; + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeffx*coeffw * wd*wd; + #ifndef ONETYPE + energy+=factor_dpd*e; + #else + energy+=e; + #endif + } + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); +} + diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h new file mode 100644 index 0000000000..2220a3663d --- /dev/null +++ b/lib/gpu/lal_dpd_charged.h @@ -0,0 +1,89 @@ +/*************************************************************************** + dpd.h + ------------------- + Trung Dac Nguyen (ORNL) + + Class for acceleration of the dpd pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : Jan 15, 2014 + email : nguyentd@ornl.gov + ***************************************************************************/ + +#ifndef LAL_DPD_CHARGED_H +#define LAL_DPD_CHARGED_H + +#include "lal_base_dpd.h" + +namespace LAMMPS_AL { + +template +class DPDCharged : public BaseDPD { + public: + DPDCharged(); + ~DPDCharged(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successful + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut, + double *host_special_lj, bool tstat_only, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, const double gpu_split, FILE *screen); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + /// Update coeff if needed (tstat only) + void update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut); + + // --------------------------- TYPE DATA -------------------------- + + /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut + UCL_D_Vec coeff; + + UCL_D_Vec cutsq; + + /// Special LJ values + UCL_D_Vec sp_lj, sp_sqrt; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + /// Only used for thermostat + int _tstat_only; + + /// pointer to host data of charge + double * + + private: + bool _allocated; + int loop(const int eflag, const int vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp new file mode 100644 index 0000000000..d4ab7f8e36 --- /dev/null +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -0,0 +1,133 @@ +/*************************************************************************** + dpd_ext.cpp + ------------------- + Trung Dac Nguyen (ORNL) + + Functions for LAMMPS access to dpd acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : Jan 15, 2014 + email : nguyentd@ornl.gov + ***************************************************************************/ + +#include +#include +#include + +#include "lal_dpd.h" + +using namespace std; +using namespace LAMMPS_AL; + +static DPD DPDCMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut, + double *special_lj, const int inum, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen) { + DPDCMF.clear(); + gpu_mode=DPDCMF.device->gpu_mode(); + double gpu_split=DPDCMF.device->particle_split(); + int first_gpu=DPDCMF.device->first_device(); + int last_gpu=DPDCMF.device->last_device(); + int world_me=DPDCMF.device->world_me(); + int gpu_rank=DPDCMF.device->gpu_rank(); + int procs_per_gpu=DPDCMF.device->procs_per_gpu(); + + DPDCMF.device->init_message(screen,"dpd",first_gpu,last_gpu); + + bool message=false; + if (DPDCMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, + host_cut, special_lj, false, inum, nall, max_nbors, + maxspecial, cell_size, gpu_split, screen); + + DPDCMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; iserialize_init(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + DPDCMF.estimate_gpu_overhead(); + return init_ok; +} + +void dpd_charged_gpu_clear() { + DPDCMF.clear(); +} + +int ** dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, bool &success, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + double *boxlo, double *prd) { + return DPDCMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + host_v, dtinvsqrt, seed, timestep, boxlo, prd); +} + +void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + const int nlocal, double *boxlo, double *prd) { + DPDCMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj, + firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success, + tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); +} + +void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut) +{ + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut); +} + +double dpd_charged_gpu_bytes() { + return DPDCMF.host_memory_usage(); +} + + diff --git a/src/DPD-BASIC/pair_dpd_charged.cpp b/src/DPD-BASIC/pair_dpd_charged.cpp new file mode 100644 index 0000000000..6468e75280 --- /dev/null +++ b/src/DPD-BASIC/pair_dpd_charged.cpp @@ -0,0 +1,574 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Kurt Smith (U Pittsburgh) +------------------------------------------------------------------------- */ + +#include "pair_dpd_charged.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_mars.h" +#include "update.h" + +#include "ewald_const.h" +#include "kspace.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace EwaldConst; + +static constexpr double EPSILON = 1.0e-10; + +/* ---------------------------------------------------------------------- */ + +PairDPDCharged::PairDPDCharged(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; + ewaldflag = pppmflag = 1; + qdist = 0.0; + random = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +PairDPDCharged::~PairDPDCharged() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut_dpd); + memory->destroy(cut_dpdsq); + memory->destroy(cut_slater); + memory->destroy(cut_slatersq); + + memory->destroy(cut); + memory->destroy(a0); + memory->destroy(gamma); + memory->destroy(sigma); + memory->destroy(scale); + } + + if (random) delete random; +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDCharged::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double r2inv,forcedpd,forcecoul,factor_coul; + double grij,expm2,prefactor,t,erfc; + double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; + int *ilist,*jlist,*numneigh,**firstneigh; + double slater_term; + + + evdwl = 0.0; + ev_init(eflag,vflag); + ecoul = 0.0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + double *q = atom->q; + double *special_coul = force->special_coul; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + factor_sqrt = special_sqrt[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + // forces if below maximum cutoff + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + // apply DPD force if distance below DPD cutoff + if (rsq < cut_dpdsq[itype][jtype]) { + rinv = 1.0/r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + wd = 1.0 - r/cut_dpd[itype][jtype]; + randnum = random->gaussian(); + + // conservative force = a0 * wd + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + // random force must be scaled by sqrt(factor_dpd) + + forcedpd = a0[itype][jtype]*wd; + forcedpd -= gamma[itype][jtype]*wd*wd*dot*rinv; + forcedpd *= factor_dpd; + forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; + forcedpd *= rinv; + } else forcedpd = 0.0; + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species are charged + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); + forcecoul *= r2inv; + } else forcecoul = 0.0; + + fpair = forcedpd + forcecoul; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + // tallies global or per-atom energy and virial only if needed + if (eflag) { + if (rsq < cut_dpdsq[itype][jtype]) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } else evdwl = 0.0; + + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } else ecoul = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairDPDCharged::allocate() +{ + int i,j; + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(scale,n+1,n+1,"pair:scale"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cut_dpd,n+1,n+1,"pair:cut_dpd"); + memory->create(cut_dpdsq,n+1,n+1,"pair:cut_dpdsq"); + memory->create(cut_slater,n+1,n+1,"pair:cut_slater"); + memory->create(cut_slatersq,n+1,n+1,"pair:cut_slatersq"); + memory->create(a0,n+1,n+1,"pair:a0"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + for (i = 0; i <= atom->ntypes; i++) + for (j = 0; j <= atom->ntypes; j++) + sigma[i][j] = gamma[i][j] = 0.0; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairDPDCharged::settings(int narg, char **arg) +{ + // params : T cut_dpd seed lambda cut_coul + if (narg != 5) error->all(FLERR,"Illegal pair_style command"); + + temperature = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR,arg[1],false,lmp); + seed = utils::inumeric(FLERR,arg[2],false,lmp); + lamda = utils::numeric(FLERR,arg[3],false,lmp); + cut_coul = utils::numeric(FLERR,arg[4],false,lmp); + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); + delete random; + random = new RanMars(lmp,seed + comm->me); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut_dpd[i][j] = MAX(cut_global,cut_coul); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDPDCharged::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 6) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + double a0_one = utils::numeric(FLERR,arg[2],false,lmp); + double gamma_one = utils::numeric(FLERR,arg[3],false,lmp); + + double cut_one = cut_global; + double cut_two = 0.0; + + if (narg > 4) { + bool do_slater = utils::logical(FLERR,arg[4],false,lmp); + if (do_slater) cut_two = cut_coul+2.0*qdist; + } + + if (narg > 5) cut_one = utils::numeric(FLERR,arg[5],false,lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + a0[i][j] = a0_one; + gamma[i][j] = gamma_one; + cut_dpd[i][j] = cut_one; + cut_slater[i][j] = cut_two; + cut[i][j] = MAX(cut_one, cut_two); + setflag[i][j] = 1; + scale[i][j] = 1.0; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDPDCharged::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); + if (!atom->q_flag) + error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) + error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation"); + + neighbor->add_request(this); + + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + + + // ensure use of KSpace long-range solver, set g_ewald + + if (force->kspace == nullptr) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + return the maximum cutoff between Slater or DPD cutoff if charged + return the DPD cutoff for uncharged +------------------------------------------------------------------------- */ + +double PairDPDCharged::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); + + cut_dpdsq[i][j] = cut_dpd[i][j] * cut_dpd[i][j]; + cut_dpdsq[j][i] = cut_dpdsq[i][j]; + cut_slatersq[i][j] = cut_slater[i][j] * cut_slater[i][j]; + cut_slatersq[j][i] = cut_slatersq[i][j]; + + a0[j][i] = a0[i][j]; + gamma[j][i] = gamma[i][j]; + sigma[j][i] = sigma[i][j]; + scale[j][i] = scale[i][j]; + cut_dpd[j][i] = cut_dpd[i][j]; + cut_slater[j][i] = cut_slater[i][j]; + cut[j][i] = cut[i][j]; + + //return cut[i][j]; + return MAX(cut_dpd[i][j], cut_slater[i][j]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&a0[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&cut_dpd[i][j],sizeof(double),1,fp); + fwrite(&cut_dpdsq[i][j],sizeof(double),1,fp); + fwrite(&cut_slater[i][j],sizeof(double),1,fp); + fwrite(&cut_slatersq[i][j],sizeof(double),1,fp); + fwrite(&scale[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDCharged::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &scale[i][j],sizeof(double),1,fp, nullptr, error); + } + MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_dpd[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_dpdsq[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_slater[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_slatersq[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_restart_settings(FILE *fp) +{ + fwrite(&temperature,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&seed,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&cut_dpd,sizeof(double),1,fp); + fwrite(&cut_dpdsq,sizeof(double),1,fp); + fwrite(&cut_slater,sizeof(double),1,fp); + fwrite(&cut_slatersq,sizeof(double),1,fp); + fwrite(&lamda,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDCharged::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_coul,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_dpd,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_dpdsq,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_slater,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_slatersq,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &lamda,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &offset_flag,sizeof(int),1,fp,nullptr,error); + } + MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g\n",i,a0[i][i],gamma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g\n",i,j,a0[i][j],gamma[i][j],cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDCharged::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_dpd, double &fforce) +{ + double r,rinv,wd,phi; + double r2inv,grij,expm2,t,erfc,prefactor; + double slater_term; + double forcecoul,phicoul; + + double energy = 0.0; + fforce = 0.0; + + r = sqrt(rsq); + + // compute DPD force and energy + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON) { + rinv = 1.0/r; + wd = 1.0 - r/cut_dpd[itype][jtype]; + fforce += a0[itype][jtype]*wd * factor_dpd*rinv; + + phi = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + energy += factor_dpd*phi; + } + + // compute Slater coulombic force and energy + if (atom->q[i]*atom->q[j] != 0.0 && rsq < cut_slatersq[itype][jtype]) { + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + fforce += forcecoul * r2inv; + phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + energy += phicoul; + } + + return energy; +} + +void *PairDPDCharged::extract(const char *str, int &dim) +{ + if (strcmp(str,"cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + if (strcmp(str,"lamda") == 0) { + dim = 0; + return (void *) &lamda; + } + if (strcmp(str,"scale") == 0) { + dim = 2; + return (void *) scale; + } + return nullptr; +} \ No newline at end of file diff --git a/src/DPD-BASIC/pair_dpd_charged.h b/src/DPD-BASIC/pair_dpd_charged.h new file mode 100644 index 0000000000..eebe421ed6 --- /dev/null +++ b/src/DPD-BASIC/pair_dpd_charged.h @@ -0,0 +1,66 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/charged,PairDPDCharged); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_CHARGED_H +#define LMP_PAIR_DPD_CHARGED_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairDPDCharged : public Pair { + public: + PairDPDCharged(class LAMMPS *); + ~PairDPDCharged() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + double single(int, int, int, int, double, double, double, double &) override; + void *extract(const char *, int &) override; + + protected: + double cut_global, temperature; + double special_sqrt[4]; + int seed; + double **cut; + double **cut_dpd, **cut_dpdsq; + double **cut_slater, **cut_slatersq; + double **a0, **gamma; + double **sigma; + class RanMars *random; + double cut_coul, qdist; + double lamda; + double g_ewald; + double **scale; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp new file mode 100644 index 0000000000..60620efa24 --- /dev/null +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -0,0 +1,441 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Trung Dac Nguyen (ORNL) +------------------------------------------------------------------------- */ + +#include "pair_dpd_charged_gpu.h" + +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "suffix.h" +#include "update.h" + +#include "ewald_const.h" +#include "kspace.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace EwaldConst; + +// External functions from cuda library for atom decomposition + +int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut, double *special_lj, const int inum, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen); +void dpd_charged_gpu_clear(); +int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, + int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, double **host_v, + const double dtinvsqrt, const int seed, const int timestep, double *boxlo, + double *prd); +void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, + int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, double **host_v, + const double dtinvsqrt, const int seed, const int timestep, const int nlocal, + double *boxlo, double *prd); +double dpd_charged_gpu_bytes(); + +static constexpr double EPSILON = 1.0e-10; + +//#define _USE_UNIFORM_SARU_LCG +//#define _USE_UNIFORM_SARU_TEA8 +//#define _USE_GAUSSIAN_SARU_LCG + +#if !defined(_USE_UNIFORM_SARU_LCG) && !defined(_USE_UNIFORM_SARU_TEA8) && \ + !defined(_USE_GAUSSIAN_SARU_LCG) +#define _USE_UNIFORM_SARU_LCG +#endif + +// References: +// 1. Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comput. Phys. Comm. 184 (2013), 1119–1128. +// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201. +// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19 + +#define LCGA 0x4beb5d59 // Full period 32 bit LCG +#define LCGC 0x2600e1f7 +#define oWeylPeriod 0xda879add // Prime period 3666320093 +#define oWeylOffset 0x8009d14b +#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */ + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] +// using the inherent LCG, then multiply u with sqrt(3) to "match" +// with a normal random distribution. +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +// Curly brackets to make variables local to the scope. +#ifdef _USE_UNIFORM_SARU_LCG +#define numtyp double +#define SQRT3 (numtyp) 1.7320508075688772935274463 +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + unsigned int v = (state ^ (state >> 26)) + wstate; \ + unsigned int s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + randnum = SQRT3 * (s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0); \ + } +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8 +// then multiply u with sqrt(3) to "match" with a normal random distribution +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +#ifdef _USE_UNIFORM_SARU_TEA8 +#define numtyp double +#define SQRT3 (numtyp) 1.7320508075688772935274463 +#define k0 0xA341316C +#define k1 0xC8013EA4 +#define k2 0xAD90777D +#define k3 0x7E95761E +#define delta 0x9e3779b9 +#define rounds 8 +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + unsigned int sum = 0; \ + for (int i = 0; i < rounds; i++) { \ + sum += delta; \ + state += ((wstate << 4) + k0) ^ (wstate + sum) ^ ((wstate >> 5) + k1); \ + wstate += ((state << 4) + k2) ^ (state + sum) ^ ((state >> 5) + k3); \ + } \ + unsigned int v = (state ^ (state >> 26)) + wstate; \ + unsigned int s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + randnum = SQRT3 * (s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0); \ + } +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0], +// and uses the polar method (Marsaglia's) to transform to a normal random value +// This is used to compared with CPU DPD using RandMars::gaussian() +#ifdef _USE_GAUSSIAN_SARU_LCG +#define numtyp double +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x12345678; \ + unsigned int wstate = 12345678; \ + state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + unsigned int v, s; \ + numtyp r1, r2, rsq; \ + while (1) { \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + v = (state ^ (state >> 26)) + wstate; \ + s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + r1 = s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0; \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + v = (state ^ (state >> 26)) + wstate; \ + s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + r2 = s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0; \ + rsq = r1 * r1 + r2 * r2; \ + if (rsq < (numtyp) 1.0) break; \ + } \ + numtyp fac = sqrt((numtyp) -2.0 * log(rsq) / rsq); \ + randnum = r2 * fac; \ + } +#endif + +/* ---------------------------------------------------------------------- */ + +PairDPDChargedGPU::PairDPDCharged(LAMMPS *lmp) : PairDPD(lmp), gpu_mode(GPU_FORCE) +{ + respa_enable = 0; + reinitflag = 0; + cpu_time = 0.0; + suffix_flag |= Suffix::GPU; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairDPDChargedGPU::~PairDPDChargedGPU() +{ + dpd_charged_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDChargedGPU::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + double dtinvsqrt = 1.0 / sqrt(update->dt); + + bool success = true; + int *ilist, *numneigh, **firstneigh; + if (gpu_mode != GPU_FORCE) { + double sublo[3], subhi[3]; + if (domain->triclinic == 0) { + sublo[0] = domain->sublo[0]; + sublo[1] = domain->sublo[1]; + sublo[2] = domain->sublo[2]; + subhi[0] = domain->subhi[0]; + subhi[1] = domain->subhi[1]; + subhi[2] = domain->subhi[2]; + } else { + domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi); + } + inum = atom->nlocal; + firstneigh = dpd_charged_gpu_compute_n( + neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, + cpu_time, success, atom->v, dtinvsqrt, seed, update->ntimestep, domain->boxlo, domain->prd); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + dpd_charged_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->tag, + atom->v, dtinvsqrt, seed, update->ntimestep, atom->nlocal, domain->boxlo, + domain->prd); + } + if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); + if (host_start < inum) { + cpu_time = platform::walltime(); + cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); + cpu_time = platform::walltime() - cpu_time; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDPDChargedGPU::init_style() +{ + + // Repeat cutsq calculation because done after call to init_style + double maxcut = -1.0; + double mcut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { + mcut = init_one(i, j); + mcut *= mcut; + if (mcut > maxcut) maxcut = mcut; + cutsq[i][j] = cutsq[j][i] = mcut; + } else + cutsq[i][j] = cutsq[j][i] = 0.0; + } + } + double cell_size = sqrt(maxcut) + neighbor->skin; + + int maxspecial = 0; + if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; + int success = + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, force->special_lj, atom->nlocal, + atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); + GPU_EXTRA::check_flag(success, error, world); + + if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); + +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDChargedGPU::memory_usage() +{ + double bytes = Pair::memory_usage(); + return bytes + dpd_charged_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) +{ + int i, j, ii, jj, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double vxtmp, vytmp, vztmp, delvx, delvy, delvz; + double r2inv,forcedpd,forcecoul,factor_coul; + double grij,expm2,prefactor,t,erfc; + double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; + int *ilist,*jlist,*numneigh,**firstneigh; + double slater_term; + int *jlist; + tagint itag, jtag; + + double *q = atom->q; + double *special_coul = force->special_coul; + double qqrd2e = force->qqrd2e; + + evdwl = 0.0; + ecoul = 0.0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + double *special_lj = force->special_lj; + double dtinvsqrt = 1.0 / sqrt(update->dt); + int timestep = (int) update->ntimestep; + + // loop over neighbors of my atoms + + for (ii = start; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + itag = tag[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + factor_sqrt = special_sqrt[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + jtag = tag[j]; + + // forces if below maximum cutoff + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + // apply DPD force if distance below DPD cutoff + if (rsq < cut_dpdsq[itype][jtype]) { + rinv = 1.0 / r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx * delvx + dely * delvy + delz * delvz; + wd = 1.0 - r / cut[itype][jtype]; + + unsigned int tag1 = itag, tag2 = jtag; + if (tag1 > tag2) { + tag1 = jtag; + tag2 = itag; + } + + randnum = 0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + forcedpd = a0[itype][jtype]*wd; + forcedpd -= gamma[itype][jtype]*wd*wd*dot*rinv; + forcedpd *= factor_dpd; + forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; + forcedpd *= rinv; + } else forcedpd = 0.0; + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species are charged + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); + forcecoul *= r2inv; + } else forcecoul = 0.0; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5 * a0[itype][jtype] * cut[itype][jtype] * wd * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally_full(i, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } +} diff --git a/src/GPU/pair_dpd_charged_gpu.h b/src/GPU/pair_dpd_charged_gpu.h new file mode 100644 index 0000000000..6c755660a1 --- /dev/null +++ b/src/GPU/pair_dpd_charged_gpu.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/charged/gpu,PairDPDChargedGPU); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_CHARGED_GPU_H +#define LMP_PAIR_DPD_CHARGED_GPU_H + +#include "pair_dpd_charged.h" + +namespace LAMMPS_NS { + +class PairDPDChargedGPU : public PairDPDCharged { + public: + PairDPDChargedGPU(LAMMPS *lmp); + ~PairDPDChargedGPU() override; + void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int) override; + void init_style() override; + double memory_usage() override; + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + private: + int gpu_mode; + double cpu_time; +}; + +} // namespace LAMMPS_NS +#endif +#endif From 9b14a880dca2f6f7bc138621a72eef435b24f953 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 31 May 2024 17:07:22 +0200 Subject: [PATCH 158/332] charge pointer and corrections --- lib/gpu/lal_dpd_charged.cpp | 62 ++++++++++++++++++++++++-------- lib/gpu/lal_dpd_charged.cu | 14 ++++++-- lib/gpu/lal_dpd_charged.h | 8 +++-- lib/gpu/lal_dpd_charged_ext.cpp | 4 +-- src/GPU/pair_dpd_charged_gpu.cpp | 30 ++++++++++++---- 5 files changed, 90 insertions(+), 28 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 1f5209852b..a9b1aa886f 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -14,36 +14,36 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "dpd_cl.h" +#include "dpd_charged_cl.h" #elif defined(USE_CUDART) const char *dpd=0; #else -#include "dpd_cubin.h" +#include "dpd_charged_cubin.h" #endif -#include "lal_dpd.h" +#include "lal_dpd_charged.h" #include namespace LAMMPS_AL { -#define DPDT DPD +#define DPDChargedT DPDCharged extern Device device; template -DPDT::DPD() : BaseDPD(), _allocated(false) { +DPDChargedT::DPDCharged() : BaseDPD(), _allocated(false) { } template -DPDT::~DPD() { +DPDChargedT::~DPDCharged() { clear(); } template -int DPDT::bytes_per_atom(const int max_nbors) const { +int DPDChargedT::bytes_per_atom(const int max_nbors) const { return this->bytes_per_atom_atomic(max_nbors); } template -int DPDT::init(const int ntypes, +int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, double *host_special_lj, @@ -122,7 +122,7 @@ int DPDT::init(const int ntypes, } template -void DPDT::clear() { +void DPDChargedT::clear() { if (!_allocated) return; _allocated=false; @@ -135,7 +135,7 @@ void DPDT::clear() { } template -double DPDT::host_memory_usage() const { +double DPDChargedT::host_memory_usage() const { return this->host_memory_usage_atomic()+sizeof(DPD); } @@ -143,7 +143,28 @@ double DPDT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -int DPDT::loop(const int eflag, const int vflag) { +int DPDChargedT::loop(const int eflag, const int vflag) { + + int nall = this->atom->nall(); + // signal that we need to transfer extra data from the host + + this->atom->extra_data_unavail(); + + numtyp4 *pextra=reinterpret_cast(&(this->atom->extra[0])); + + int n = 0; + int nstride = 1; + for (int i = 0; i < nall; i++) { + int idx = n+i*nstride; + numtyp4 v; + v.x = q[i]; + v.y = 0; + v.z = 0; + v.w = 0; + pextra[idx] = v; + } + this->atom->add_extra_data(); + // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); int GX=static_cast(ceil(static_cast(this->ans->inum())/ @@ -154,7 +175,7 @@ int DPDT::loop(const int eflag, const int vflag) { this->time_pair.start(); if (shared_types) { this->k_pair_sel->set_size(GX,BX); - this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &sp_sqrt, + this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, @@ -162,7 +183,7 @@ int DPDT::loop(const int eflag, const int vflag) { &this->_tstat_only, &this->_threads_per_atom); } else { this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt, + this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, @@ -174,7 +195,7 @@ int DPDT::loop(const int eflag, const int vflag) { } template -void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, +void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), @@ -183,5 +204,16 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, host_sigma,host_cut); } -template class DPD; +// --------------------------------------------------------------------------- +// Get the extra data pointers from host +// --------------------------------------------------------------------------- + +template +void DPDChargedT::get_extra_data(double *host_q) { + q = host_q; } + +template class DPDCharged; +} + + diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index c6fd4f0e46..e4caa49dd1 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -161,7 +161,8 @@ _texture_2d( vel_tex,int4); } #endif -__kernel void k_dpd(const __global numtyp4 *restrict x_, +__kernel void k_dpd_charged(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff, const int lj_types, const __global numtyp *restrict sp_lj, @@ -201,6 +202,8 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; + const numtyp qi = extra[i].x; + numtyp factor_dpd, factor_sqrt; for ( ; nbor tag2) { tag1 = jtag; tag2 = itag; @@ -279,7 +284,8 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, ans,engv); } -__kernel void k_dpd_fast(const __global numtyp4 *restrict x_, +__kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff_in, const __global numtyp *restrict sp_lj_in, const __global numtyp *restrict sp_sqrt_in, @@ -341,6 +347,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; + const numtyp qi = extra[i].x; + #ifndef ONETYPE numtyp factor_dpd, factor_sqrt; #endif @@ -382,6 +390,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, #endif numtyp wd = (numtyp)1.0 - r/coeffw; + const numtyp qj = extra[j].x; + unsigned int tag1=itag, tag2=jtag; if (tag1 > tag2) { tag1 = jtag; tag2 = itag; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 2220a3663d..ca955b24f2 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -63,6 +63,10 @@ class DPDCharged : public BaseDPD { UCL_D_Vec coeff; UCL_D_Vec cutsq; + UCL_D_Vec cut_dpd; + UCL_D_Vec cut_dpdsq; + UCL_D_Vec cut_slater; + UCL_D_Vec cut_slatersq; /// Special LJ values UCL_D_Vec sp_lj, sp_sqrt; @@ -76,8 +80,8 @@ class DPDCharged : public BaseDPD { /// Only used for thermostat int _tstat_only; - /// pointer to host data of charge - double * + /// pointer to host data for atom charge + double *q; private: bool _allocated; diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index d4ab7f8e36..d6473c9f68 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -17,12 +17,12 @@ #include #include -#include "lal_dpd.h" +#include "lal_dpd_charged.h" using namespace std; using namespace LAMMPS_AL; -static DPD DPDCMF; +static DPDCharged DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index 60620efa24..e5ad7de8cc 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -277,6 +277,14 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) void PairDPDChargedGPU::init_style() { + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); + if (!atom->q_flag) + error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); + // ensure use of KSpace long-range solver, set g_ewald + if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; double mcut; @@ -319,13 +327,14 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag int *numneigh, int **firstneigh) { int i, j, ii, jj, jnum, itype, jtype; - double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair; double vxtmp, vytmp, vztmp, delvx, delvy, delvz; double r2inv,forcedpd,forcecoul,factor_coul; double grij,expm2,prefactor,t,erfc; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; int *ilist,*jlist,*numneigh,**firstneigh; double slater_term; + int *jlist; tagint itag, jtag; @@ -422,19 +431,26 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag forcecoul *= r2inv; } else forcecoul = 0.0; + fpair = forcedpd + forcecoul; + f[i][0] += delx * fpair; f[i][1] += dely * fpair; f[i][2] += delz * fpair; if (eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - evdwl = 0.5 * a0[itype][jtype] * cut[itype][jtype] * wd * wd; - evdwl *= factor_dpd; + if (rsq < cut_dpdsq[itype][jtype]) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } else evdwl = 0.0; + + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } else ecoul = 0.0; } - if (evflag) ev_tally_full(i, evdwl, 0.0, fpair, delx, dely, delz); + if (evflag) ev_tally_full(i, evdwl, ecoul, fpair, delx, dely, delz); } } } From 7df21a0e7933e3273186b058c76ccf3bba8ac6b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 31 May 2024 12:11:20 -0400 Subject: [PATCH 159/332] remove unused variables --- src/ML-IAP/mliap_descriptor_ace.cpp | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp index aa30ac3f81..fd059b822b 100644 --- a/src/ML-IAP/mliap_descriptor_ace.cpp +++ b/src/ML-IAP/mliap_descriptor_ace.cpp @@ -136,7 +136,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -144,7 +143,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielemx = data->ielems[ii]; const int jnum = data->numneighs[ii]; delete acemlimpl->ace; @@ -184,7 +182,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -193,7 +190,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) // BEGIN force loop for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -268,7 +264,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -276,7 +271,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -327,14 +321,12 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } } for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -349,7 +341,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) } } - const int *const jlist = data->lmp_firstneigh[ii]; const int jnum = data->numneighs[ii]; acemlimpl->ace->resize_neighbours_cache(jnum); acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], @@ -363,11 +354,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) ij = ij0; for (int jj = 0; jj < data->numneighs[ii]; jj++) { - const int jt = data->jatoms[ij]; - - const int j = jlist[jj]; - int yoffset = ndescriptors; - int zoffset = ndescriptors * 2; for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 0); DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 1); From 7258b2972a3d7e743ebbaf9135c02b20d0d67963 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 2 Jun 2024 04:39:08 -0400 Subject: [PATCH 160/332] small LAMMPS-gui build documentation updates --- doc/src/Tools.rst | 33 +++++++++++++++++---------------- 1 file changed, 17 insertions(+), 16 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 49022a4ee9..a409c7a21e 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -709,8 +709,8 @@ CMake is required. The LAMMPS GUI has been successfully compiled and tested on: - Ubuntu Linux 20.04LTS x86_64 using GCC 9, Qt version 5.12 -- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16, Qt version 5.15LTS -- Fedora Linux 38 x86\_64 using GCC 13, Qt version 6.5LTS +- Fedora Linux 40 x86\_64 using GCC 14 and Clang 17, Qt version 5.15LTS +- Fedora Linux 40 x86\_64 using GCC 14, Qt version 6.5LTS - Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS - Windows 10 and 11 x86_64 with MinGW / GCC 10.0 cross-compiler on Fedora 38, Qt version 5.15LTS @@ -752,22 +752,23 @@ if necessary. When both, Qt5 and Qt6 are available, Qt6 will be preferred unless ``-D LAMMPS_GUI_USE_QT5=yes`` is set. It should be possible to build the LAMMPS GUI as a standalone -compilation (e.g. when LAMMPS has been compiled with traditional make), -then the CMake configuration needs to be told where to find the LAMMPS +compilation (e.g. when LAMMPS has been compiled with traditional make). +Then the CMake configuration needs to be told where to find the LAMMPS headers and the LAMMPS library, via ``-D LAMMPS_SOURCE_DIR=/path/to/lammps/src``. CMake will try to guess a build folder with the LAMMPS library from that path, but it can also be set with ``-D LAMMPS_LIB_DIR=/path/to/lammps/lib``. Rather than linking to the LAMMPS library during compilation, it is also -possible to compile the GUI with a plugin loader library that will load +possible to compile the GUI with a plugin loader that will load the LAMMPS library dynamically at runtime during the start of the GUI from a shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or ``liblammps.dll`` (depending on the operating system). This has the -advantage that the LAMMPS library can be updated LAMMPS without having -to recompile the GUI. The ABI of the LAMMPS C-library interface is very -stable and generally backward compatible. This feature is enabled by -setting ``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D +advantage that the LAMMPS library can be built from updated or modified +LAMMPS source without having to recompile the GUI. The ABI of the +LAMMPS C-library interface is very stable and generally backward +compatible. This feature is enabled by setting +``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this would be the ``examples/COUPLE/plugin`` folder of the LAMMPS distribution. @@ -779,8 +780,8 @@ macOS """"" When building on macOS, the build procedure will try to manufacture a -drag-n-drop installer, LAMMPS-macOS-multiarch.dmg, when using the 'dmg' -target (i.e. ``cmake --build --target dmg`` or ``make dmg``. +drag-n-drop installer, ``LAMMPS-macOS-multiarch.dmg``, when using the +'dmg' target (i.e. ``cmake --build --target dmg`` or ``make dmg``. To build multi-arch executables that will run on both, arm64 and x86_64 architectures natively, it is necessary to set the CMake variable ``-D @@ -820,11 +821,11 @@ and LAMMPS GUI can be launched from anywhere from the command line. The standard CMake build procedure can be applied and the ``mingw-cross.cmake`` preset used. By using ``mingw64-cmake`` the CMake command will automatically include a suitable CMake toolset file (the -regular cmake command can be used after that). After building the -libraries and executables, you can build the target 'zip' -(i.e. ``cmake --build --target zip`` or ``make zip`` -to stage all installed files into a LAMMPS_GUI folder and then -run a script to copy all required dependencies, some other files, +regular cmake command can be used after that to modify the configuration +settings, if needed). After building the libraries and executables, +you can build the target 'zip' (i.e. ``cmake --build --target zip`` +or ``make zip`` to stage all installed files into a LAMMPS_GUI folder +and then run a script to copy all required dependencies, some other files, and create a zip file from it. Linux From 34a037ccfb228f8a3cd6f9e6543fea1bba7bacc9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 2 Jun 2024 09:41:58 -0400 Subject: [PATCH 161/332] workaround for xdg-open and incompatible shared libs --- cmake/packaging/build_linux_tgz.sh | 2 + cmake/packaging/linux_wrapper.sh | 14 +- cmake/packaging/xdg-open | 1074 ++++++++++++++++++++++++++++ 3 files changed, 1084 insertions(+), 6 deletions(-) create mode 100755 cmake/packaging/xdg-open diff --git a/cmake/packaging/build_linux_tgz.sh b/cmake/packaging/build_linux_tgz.sh index 48e3017f61..ea2fb7fb10 100755 --- a/cmake/packaging/build_linux_tgz.sh +++ b/cmake/packaging/build_linux_tgz.sh @@ -59,12 +59,14 @@ done echo "Set up wrapper script" MYDIR=$(dirname "$0") +cp ${MYDIR}/xdg-open ${DESTDIR}/bin cp ${MYDIR}/linux_wrapper.sh ${DESTDIR}/bin for s in ${DESTDIR}/bin/* do \ EXE=$(basename $s) test ${EXE} = linux_wrapper.sh && continue test ${EXE} = qt.conf && continue + test ${EXE} = xdg-open && continue ln -s bin/linux_wrapper.sh ${DESTDIR}/${EXE} done diff --git a/cmake/packaging/linux_wrapper.sh b/cmake/packaging/linux_wrapper.sh index a679030188..b777c09eb1 100755 --- a/cmake/packaging/linux_wrapper.sh +++ b/cmake/packaging/linux_wrapper.sh @@ -4,15 +4,17 @@ # reset locale to avoid problems with decimal numbers export LC_ALL=C -BASEDIR=$(dirname "$0") -EXENAME=$(basename "$0") +BASEDIR="$(dirname "$0")" +EXENAME="$(basename "$0")" + +PATH="${BASEDIR}/bin:${PATH}" # append to LD_LIBRARY_PATH to prefer local (newer) libs -LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${BASEDIR}/lib +LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:${BASEDIR}/lib" # set some environment variables for LAMMPS etc. -LAMMPS_POTENTIALS=${BASEDIR}/share/lammps/potentials -MSI2LMP_LIBRARY=${BASEDIR}/share/lammps/frc_files -export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY +LAMMPS_POTENTIALS="${BASEDIR}/share/lammps/potentials" +MSI2LMP_LIBRARY="${BASEDIR}/share/lammps/frc_files" +export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY PATH exec "${BASEDIR}/bin/${EXENAME}" "$@" diff --git a/cmake/packaging/xdg-open b/cmake/packaging/xdg-open new file mode 100755 index 0000000000..d282bb3d11 --- /dev/null +++ b/cmake/packaging/xdg-open @@ -0,0 +1,1074 @@ +#!/usr/bin/sh +#--------------------------------------------- +# xdg-open +# +# Utility script to open a URL in the registered default application. +# +# Refer to the usage() function below for usage. +# +# Copyright 2009-2010, Fathi Boudra +# Copyright 2009-2016, Rex Dieter +# Copyright 2006, Kevin Krammer +# Copyright 2006, Jeremy White +# +# LICENSE: +# +# Permission is hereby granted, free of charge, to any person obtaining a +# copy of this software and associated documentation files (the "Software"), +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the +# Software is furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included +# in all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS +# OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +# THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR +# OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, +# ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR +# OTHER DEALINGS IN THE SOFTWARE. +# +#--------------------------------------------- + +NEW_LIBRARY_PATH="/usr/local/lib64" +for s in $(echo $LD_LIBRARY_PATH | sed -e 's/:/ /g') +do \ + echo $s | grep LAMMPS_GUI > /dev/null || NEW_LIBRARY_PATH="${NEW_LIBRARY_PATH}:$s" +done +export LD_LIBRARY_PATH="${NEW_LIBRARY_PATH}" +unset NEW_LIBRARY_PATH + +manualpage() +{ +cat << _MANUALPAGE +Name + + xdg-open - opens a file or URL in the user's preferred + application + +Synopsis + + xdg-open { file | URL } + + xdg-open { --help | --manual | --version } + +Description + + xdg-open opens a file or URL in the user's preferred + application. If a URL is provided the URL will be opened in the + user's preferred web browser. If a file is provided the file + will be opened in the preferred application for files of that + type. xdg-open supports file, ftp, http and https URLs. + + xdg-open is for use inside a desktop session only. It is not + recommended to use xdg-open as root. + +Options + + --help + Show command synopsis. + + --manual + Show this manual page. + + --version + Show the xdg-utils version information. + +Exit Codes + + An exit code of 0 indicates success while a non-zero exit code + indicates failure. The following failure codes can be returned: + + 1 + Error in command line syntax. + + 2 + One of the files passed on the command line did not + exist. + + 3 + A required tool could not be found. + + 4 + The action failed. + +See Also + + xdg-mime(1), xdg-settings(1), MIME applications associations + specification + +Examples + +xdg-open 'http://www.freedesktop.org/' + + Opens the freedesktop.org website in the user's default + browser. + +xdg-open /tmp/foobar.png + + Opens the PNG image file /tmp/foobar.png in the user's default + image viewing application. +_MANUALPAGE +} + +usage() +{ +cat << _USAGE + xdg-open - opens a file or URL in the user's preferred + application + +Synopsis + + xdg-open { file | URL } + + xdg-open { --help | --manual | --version } + +_USAGE +} + +#@xdg-utils-common@ + +#---------------------------------------------------------------------------- +# Common utility functions included in all XDG wrapper scripts +#---------------------------------------------------------------------------- + +DEBUG() +{ + [ -z "${XDG_UTILS_DEBUG_LEVEL}" ] && return 0; + [ ${XDG_UTILS_DEBUG_LEVEL} -lt $1 ] && return 0; + shift + echo "$@" >&2 +} + +# This handles backslashes but not quote marks. +first_word() +{ + read first rest + echo "$first" +} + +#------------------------------------------------------------- +# map a binary to a .desktop file +binary_to_desktop_file() +{ + search="${XDG_DATA_HOME:-$HOME/.local/share}:${XDG_DATA_DIRS:-/usr/local/share:/usr/share}" + binary="`which "$1"`" + binary="`readlink -f "$binary"`" + base="`basename "$binary"`" + IFS=: + for dir in $search; do + unset IFS + [ "$dir" ] || continue + [ -d "$dir/applications" ] || [ -d "$dir/applnk" ] || continue + for file in "$dir"/applications/*.desktop "$dir"/applications/*/*.desktop "$dir"/applnk/*.desktop "$dir"/applnk/*/*.desktop; do + [ -r "$file" ] || continue + # Check to make sure it's worth the processing. + grep -q "^Exec.*$base" "$file" || continue + # Make sure it's a visible desktop file (e.g. not "preferred-web-browser.desktop"). + grep -Eq "^(NoDisplay|Hidden)=true" "$file" && continue + command="`grep -E "^Exec(\[[^]=]*])?=" "$file" | cut -d= -f 2- | first_word`" + command="`which "$command"`" + if [ x"`readlink -f "$command"`" = x"$binary" ]; then + # Fix any double slashes that got added path composition + echo "$file" | sed -e 's,//*,/,g' + return + fi + done + done +} + +#------------------------------------------------------------- +# map a .desktop file to a binary +desktop_file_to_binary() +{ + search="${XDG_DATA_HOME:-$HOME/.local/share}:${XDG_DATA_DIRS:-/usr/local/share:/usr/share}" + desktop="`basename "$1"`" + IFS=: + for dir in $search; do + unset IFS + [ "$dir" ] && [ -d "$dir/applications" ] || [ -d "$dir/applnk" ] || continue + # Check if desktop file contains - + if [ "${desktop#*-}" != "$desktop" ]; then + vendor=${desktop%-*} + app=${desktop#*-} + if [ -r $dir/applications/$vendor/$app ]; then + file_path=$dir/applications/$vendor/$app + elif [ -r $dir/applnk/$vendor/$app ]; then + file_path=$dir/applnk/$vendor/$app + fi + fi + if test -z "$file_path" ; then + for indir in "$dir"/applications/ "$dir"/applications/*/ "$dir"/applnk/ "$dir"/applnk/*/; do + file="$indir/$desktop" + if [ -r "$file" ]; then + file_path=$file + break + fi + done + fi + if [ -r "$file_path" ]; then + # Remove any arguments (%F, %f, %U, %u, etc.). + command="`grep -E "^Exec(\[[^]=]*])?=" "$file_path" | cut -d= -f 2- | first_word`" + command="`which "$command"`" + readlink -f "$command" + return + fi + done +} + +#------------------------------------------------------------- +# Exit script on successfully completing the desired operation + +exit_success() +{ + if [ $# -gt 0 ]; then + echo "$@" + echo + fi + + exit 0 +} + + +#----------------------------------------- +# Exit script on malformed arguments, not enough arguments +# or missing required option. +# prints usage information + +exit_failure_syntax() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + echo "Try 'xdg-open --help' for more information." >&2 + else + usage + echo "Use 'man xdg-open' or 'xdg-open --manual' for additional info." + fi + + exit 1 +} + +#------------------------------------------------------------- +# Exit script on missing file specified on command line + +exit_failure_file_missing() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 2 +} + +#------------------------------------------------------------- +# Exit script on failure to locate necessary tool applications + +exit_failure_operation_impossible() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 3 +} + +#------------------------------------------------------------- +# Exit script on failure returned by a tool application + +exit_failure_operation_failed() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 4 +} + +#------------------------------------------------------------ +# Exit script on insufficient permission to read a specified file + +exit_failure_file_permission_read() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 5 +} + +#------------------------------------------------------------ +# Exit script on insufficient permission to write a specified file + +exit_failure_file_permission_write() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 6 +} + +check_input_file() +{ + if [ ! -e "$1" ]; then + exit_failure_file_missing "file '$1' does not exist" + fi + if [ ! -r "$1" ]; then + exit_failure_file_permission_read "no permission to read file '$1'" + fi +} + +check_vendor_prefix() +{ + file_label="$2" + [ -n "$file_label" ] || file_label="filename" + file=`basename "$1"` + case "$file" in + [[:alpha:]]*-*) + return + ;; + esac + + echo "xdg-open: $file_label '$file' does not have a proper vendor prefix" >&2 + echo 'A vendor prefix consists of alpha characters ([a-zA-Z]) and is terminated' >&2 + echo 'with a dash ("-"). An example '"$file_label"' is '"'example-$file'" >&2 + echo "Use --novendor to override or 'xdg-open --manual' for additional info." >&2 + exit 1 +} + +check_output_file() +{ + # if the file exists, check if it is writeable + # if it does not exists, check if we are allowed to write on the directory + if [ -e "$1" ]; then + if [ ! -w "$1" ]; then + exit_failure_file_permission_write "no permission to write to file '$1'" + fi + else + DIR=`dirname "$1"` + if [ ! -w "$DIR" ] || [ ! -x "$DIR" ]; then + exit_failure_file_permission_write "no permission to create file '$1'" + fi + fi +} + +#---------------------------------------- +# Checks for shared commands, e.g. --help + +check_common_commands() +{ + while [ $# -gt 0 ] ; do + parm="$1" + shift + + case "$parm" in + --help) + usage + echo "Use 'man xdg-open' or 'xdg-open --manual' for additional info." + exit_success + ;; + + --manual) + manualpage + exit_success + ;; + + --version) + echo "xdg-open 1.1.3+" + exit_success + ;; + esac + done +} + +check_common_commands "$@" + +[ -z "${XDG_UTILS_DEBUG_LEVEL}" ] && unset XDG_UTILS_DEBUG_LEVEL; +if [ ${XDG_UTILS_DEBUG_LEVEL-0} -lt 1 ]; then + # Be silent + xdg_redirect_output=" > /dev/null 2> /dev/null" +else + # All output to stderr + xdg_redirect_output=" >&2" +fi + +#-------------------------------------- +# Checks for known desktop environments +# set variable DE to the desktop environments name, lowercase + +detectDE() +{ + # see https://bugs.freedesktop.org/show_bug.cgi?id=34164 + unset GREP_OPTIONS + + if [ -n "${XDG_CURRENT_DESKTOP}" ]; then + case "${XDG_CURRENT_DESKTOP}" in + # only recently added to menu-spec, pre-spec X- still in use + Cinnamon|X-Cinnamon) + DE=cinnamon; + ;; + ENLIGHTENMENT) + DE=enlightenment; + ;; + # GNOME, GNOME-Classic:GNOME, or GNOME-Flashback:GNOME + GNOME*) + DE=gnome; + ;; + KDE) + DE=kde; + ;; + DEEPIN|Deepin|deepin) + DE=deepin; + ;; + LXDE) + DE=lxde; + ;; + LXQt) + DE=lxqt; + ;; + MATE) + DE=mate; + ;; + XFCE) + DE=xfce + ;; + X-Generic) + DE=generic + ;; + esac + fi + + if [ x"$DE" = x"" ]; then + # classic fallbacks + if [ x"$KDE_FULL_SESSION" != x"" ]; then DE=kde; + elif [ x"$GNOME_DESKTOP_SESSION_ID" != x"" ]; then DE=gnome; + elif [ x"$MATE_DESKTOP_SESSION_ID" != x"" ]; then DE=mate; + elif `dbus-send --print-reply --dest=org.freedesktop.DBus /org/freedesktop/DBus org.freedesktop.DBus.GetNameOwner string:org.gnome.SessionManager > /dev/null 2>&1` ; then DE=gnome; + elif xprop -root _DT_SAVE_MODE 2> /dev/null | grep ' = \"xfce4\"$' >/dev/null 2>&1; then DE=xfce; + elif xprop -root 2> /dev/null | grep -i '^xfce_desktop_window' >/dev/null 2>&1; then DE=xfce + elif echo $DESKTOP | grep -q '^Enlightenment'; then DE=enlightenment; + elif [ x"$LXQT_SESSION_CONFIG" != x"" ]; then DE=lxqt; + fi + fi + + if [ x"$DE" = x"" ]; then + # fallback to checking $DESKTOP_SESSION + case "$DESKTOP_SESSION" in + gnome) + DE=gnome; + ;; + LXDE|Lubuntu) + DE=lxde; + ;; + MATE) + DE=mate; + ;; + xfce|xfce4|'Xfce Session') + DE=xfce; + ;; + esac + fi + + if [ x"$DE" = x"" ]; then + # fallback to uname output for other platforms + case "$(uname 2>/dev/null)" in + CYGWIN*) + DE=cygwin; + ;; + Darwin) + DE=darwin; + ;; + esac + fi + + if [ x"$DE" = x"gnome" ]; then + # gnome-default-applications-properties is only available in GNOME 2.x + # but not in GNOME 3.x + which gnome-default-applications-properties > /dev/null 2>&1 || DE="gnome3" + fi + + if [ -f "$XDG_RUNTIME_DIR/flatpak-info" ]; then + DE="flatpak" + fi +} + +#---------------------------------------------------------------------------- +# kfmclient exec/openURL can give bogus exit value in KDE <= 3.5.4 +# It also always returns 1 in KDE 3.4 and earlier +# Simply return 0 in such case + +kfmclient_fix_exit_code() +{ + version=`LC_ALL=C.UTF-8 kde-config --version 2>/dev/null | grep '^KDE'` + major=`echo $version | sed 's/KDE.*: \([0-9]\).*/\1/'` + minor=`echo $version | sed 's/KDE.*: [0-9]*\.\([0-9]\).*/\1/'` + release=`echo $version | sed 's/KDE.*: [0-9]*\.[0-9]*\.\([0-9]\).*/\1/'` + test "$major" -gt 3 && return $1 + test "$minor" -gt 5 && return $1 + test "$release" -gt 4 && return $1 + return 0 +} + +#---------------------------------------------------------------------------- +# Returns true if there is a graphical display attached. + +has_display() +{ + if [ -n "$DISPLAY" ] || [ -n "$WAYLAND_DISPLAY" ]; then + return 0 + else + return 1 + fi +} + +# This handles backslashes but not quote marks. +last_word() +{ + read first rest + echo "$rest" +} + +# Get the value of a key in a desktop file's Desktop Entry group. +# Example: Use get_key foo.desktop Exec +# to get the values of the Exec= key for the Desktop Entry group. +get_key() +{ + local file="${1}" + local key="${2}" + local desktop_entry="" + + IFS_="${IFS}" + IFS="" + while read line + do + case "$line" in + "[Desktop Entry]") + desktop_entry="y" + ;; + # Reset match flag for other groups + "["*) + desktop_entry="" + ;; + "${key}="*) + # Only match Desktop Entry group + if [ -n "${desktop_entry}" ] + then + echo "${line}" | cut -d= -f 2- + fi + esac + done < "${file}" + IFS="${IFS_}" +} + +# Returns true if argument is a file:// URL or path +is_file_url_or_path() +{ + if echo "$1" | grep -q '^file://' \ + || ! echo "$1" | grep -Eq '^[[:alpha:]][[:alpha:][:digit:]+\.\-]*:'; then + return 0 + else + return 1 + fi +} + +# If argument is a file URL, convert it to a (percent-decoded) path. +# If not, leave it as it is. +file_url_to_path() +{ + local file="$1" + if echo "$file" | grep -q '^file://\(localhost\)\?/'; then + file=${file#file://localhost} + file=${file#file://} + file=${file%%#*} + file=$(echo "$file" | sed -r 's/\?.*$//') + local printf=printf + if [ -x /usr/bin/printf ]; then + printf=/usr/bin/printf + fi + file=$($printf "$(echo "$file" | sed -e 's@%\([a-f0-9A-F]\{2\}\)@\\x\1@g')") + fi + echo "$file" +} + +open_cygwin() +{ + cygstart "$1" + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_darwin() +{ + open "$1" + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_kde() +{ + if [ -n "${KDE_SESSION_VERSION}" ]; then + case "${KDE_SESSION_VERSION}" in + 4) + kde-open "$1" + ;; + 5) + kde-open${KDE_SESSION_VERSION} "$1" + ;; + esac + else + kfmclient exec "$1" + kfmclient_fix_exit_code $? + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_deepin() +{ + if dde-open -version >/dev/null 2>&1; then + dde-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_gnome3() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_gnome() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + elif gnome-open --help 2>/dev/null 1>&2; then + gnome-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_mate() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + elif mate-open --help 2>/dev/null 1>&2; then + mate-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_xfce() +{ + if exo-open --help 2>/dev/null 1>&2; then + exo-open "$1" + elif gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_enlightenment() +{ + if enlightenment_open --help 2>/dev/null 1>&2; then + enlightenment_open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_flatpak() +{ + gdbus call --session \ + --dest org.freedesktop.portal.Desktop \ + --object-path /org/freedesktop/portal/desktop \ + --method org.freedesktop.portal.OpenURI.OpenURI \ + "" "$1" {} + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +#----------------------------------------- +# Recursively search .desktop file + +search_desktop_file() +{ + local default="$1" + local dir="$2" + local target="$3" + + local file="" + # look for both vendor-app.desktop, vendor/app.desktop + if [ -r "$dir/$default" ]; then + file="$dir/$default" + elif [ -r "$dir/`echo $default | sed -e 's|-|/|'`" ]; then + file="$dir/`echo $default | sed -e 's|-|/|'`" + fi + + if [ -r "$file" ] ; then + command="$(get_key "${file}" "Exec" | first_word)" + command_exec=`which $command 2>/dev/null` + icon="$(get_key "${file}" "Icon")" + # FIXME: Actually LC_MESSAGES should be used as described in + # http://standards.freedesktop.org/desktop-entry-spec/latest/ar01s04.html + localised_name="$(get_key "${file}" "Name")" + set -- $(get_key "${file}" "Exec" | last_word) + # We need to replace any occurrence of "%f", "%F" and + # the like by the target file. We examine each + # argument and append the modified argument to the + # end then shift. + local args=$# + local replaced=0 + while [ $args -gt 0 ]; do + case $1 in + %[c]) + replaced=1 + arg="${localised_name}" + shift + set -- "$@" "$arg" + ;; + %[fFuU]) + replaced=1 + arg="$target" + shift + set -- "$@" "$arg" + ;; + %[i]) + replaced=1 + shift + set -- "$@" "--icon" "$icon" + ;; + *) + arg="$1" + shift + set -- "$@" "$arg" + ;; + esac + args=$(( $args - 1 )) + done + [ $replaced -eq 1 ] || set -- "$@" "$target" + "$command_exec" "$@" + + if [ $? -eq 0 ]; then + exit_success + fi + fi + + for d in "$dir/"*/; do + [ -d "$d" ] && search_desktop_file "$default" "$d" "$target" + done +} + + +open_generic_xdg_mime() +{ + filetype="$2" + default=`xdg-mime query default "$filetype"` + if [ -n "$default" ] ; then + xdg_user_dir="$XDG_DATA_HOME" + [ -n "$xdg_user_dir" ] || xdg_user_dir="$HOME/.local/share" + + xdg_system_dirs="$XDG_DATA_DIRS" + [ -n "$xdg_system_dirs" ] || xdg_system_dirs=/usr/local/share/:/usr/share/ + +DEBUG 3 "$xdg_user_dir:$xdg_system_dirs" + for x in `echo "$xdg_user_dir:$xdg_system_dirs" | sed 's/:/ /g'`; do + search_desktop_file "$default" "$x/applications/" "$1" + done + fi +} + +open_generic_xdg_file_mime() +{ + filetype=`xdg-mime query filetype "$1" | sed "s/;.*//"` + open_generic_xdg_mime "$1" "$filetype" +} + +open_generic_xdg_x_scheme_handler() +{ + scheme="`echo $1 | sed -n 's/\(^[[:alnum:]+\.-]*\):.*$/\1/p'`" + if [ -n $scheme ]; then + filetype="x-scheme-handler/$scheme" + open_generic_xdg_mime "$1" "$filetype" + fi +} + +has_single_argument() +{ + test $# = 1 +} + +open_envvar() +{ + local oldifs="$IFS" + local browser browser_with_arg + + IFS=":" + for browser in $BROWSER; do + IFS="$oldifs" + + if [ -z "$browser" ]; then + continue + fi + + if echo "$browser" | grep -q %s; then + # Avoid argument injection. + # See https://bugs.freedesktop.org/show_bug.cgi?id=103807 + # URIs don't have IFS characters spaces anyway. + has_single_argument $1 && $(printf "$browser" "$1") + else + $browser "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + fi + done +} + +open_generic() +{ + if is_file_url_or_path "$1"; then + local file="$(file_url_to_path "$1")" + + check_input_file "$file" + + if has_display; then + filetype=`xdg-mime query filetype "$file" | sed "s/;.*//"` + open_generic_xdg_mime "$file" "$filetype" + fi + + if which run-mailcap 2>/dev/null 1>&2; then + run-mailcap --action=view "$file" + if [ $? -eq 0 ]; then + exit_success + fi + fi + + if has_display && mimeopen -v 2>/dev/null 1>&2; then + mimeopen -L -n "$file" + if [ $? -eq 0 ]; then + exit_success + fi + fi + fi + + if has_display; then + open_generic_xdg_x_scheme_handler "$1" + fi + + if [ -n "$BROWSER" ]; then + open_envvar "$1" + fi + + # if BROWSER variable is not set, check some well known browsers instead + if [ x"$BROWSER" = x"" ]; then + BROWSER=www-browser:links2:elinks:links:lynx:w3m + if has_display; then + BROWSER=x-www-browser:firefox:iceweasel:seamonkey:mozilla:epiphany:konqueror:chromium:chromium-browser:google-chrome:$BROWSER + fi + fi + + open_envvar "$1" + + exit_failure_operation_impossible "no method available for opening '$1'" +} + +open_lxde() +{ + + # pcmanfm only knows how to handle file:// urls and filepaths, it seems. + if pcmanfm --help >/dev/null 2>&1 && is_file_url_or_path "$1"; then + local file="$(file_url_to_path "$1")" + + # handle relative paths + if ! echo "$file" | grep -q ^/; then + file="$(pwd)/$file" + fi + + pcmanfm "$file" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_lxqt() +{ + open_generic "$1" +} + +[ x"$1" != x"" ] || exit_failure_syntax + +url= +while [ $# -gt 0 ] ; do + parm="$1" + shift + + case "$parm" in + -*) + exit_failure_syntax "unexpected option '$parm'" + ;; + + *) + if [ -n "$url" ] ; then + exit_failure_syntax "unexpected argument '$parm'" + fi + url="$parm" + ;; + esac +done + +if [ -z "${url}" ] ; then + exit_failure_syntax "file or URL argument missing" +fi + +detectDE + +if [ x"$DE" = x"" ]; then + DE=generic +fi + +DEBUG 2 "Selected DE $DE" + +# sanitize BROWSER (avoid calling ourselves in particular) +case "${BROWSER}" in + *:"xdg-open"|"xdg-open":*) + BROWSER=$(echo $BROWSER | sed -e 's|:xdg-open||g' -e 's|xdg-open:||g') + ;; + "xdg-open") + BROWSER= + ;; +esac + +case "$DE" in + kde) + open_kde "$url" + ;; + + deepin) + open_deepin "$url" + ;; + + gnome3|cinnamon) + open_gnome3 "$url" + ;; + + gnome) + open_gnome "$url" + ;; + + mate) + open_mate "$url" + ;; + + xfce) + open_xfce "$url" + ;; + + lxde) + open_lxde "$url" + ;; + + lxqt) + open_lxqt "$url" + ;; + + enlightenment) + open_enlightenment "$url" + ;; + + cygwin) + open_cygwin "$url" + ;; + + darwin) + open_darwin "$url" + ;; + + flatpak) + open_flatpak "$url" + ;; + + generic) + open_generic "$url" + ;; + + *) + exit_failure_operation_impossible "no method available for opening '$url'" + ;; +esac From 118fa8e209c7259f810846e76a385336817a51fb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 3 Jun 2024 07:47:59 -0400 Subject: [PATCH 162/332] must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors --- src/input.cpp | 1 + src/variable.cpp | 11 +++++++++++ src/variable.h | 1 + 3 files changed, 13 insertions(+) diff --git a/src/input.cpp b/src/input.cpp index c9a3cf5f52..826b1821d5 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -888,6 +888,7 @@ void Input::clear() lmp->destroy(); lmp->create(); lmp->post_create(); + variable->clear_in_progress(); } /* ---------------------------------------------------------------------- */ diff --git a/src/variable.cpp b/src/variable.cpp index 1de4533267..f381eecde6 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -879,6 +879,17 @@ void Variable::purge_atomfile() if (style[i] == ATOMFILE) remove(i); } +/* ---------------------------------------------------------------------- + called by "clear" command to reset all "in_progress" state variables + to avoid spurious "variable has circular dependency" issues +------------------------------------------------------------------------- */ + +void Variable::clear_in_progress() +{ + for (int i = 0; i < nvar; ++i) + eval_in_progress[i] = 0; +} + /* ---------------------------------------------------------------------- called by python command in input script simply pass input script line args to Python class diff --git a/src/variable.h b/src/variable.h index f4a5e511c0..6aeba848a8 100644 --- a/src/variable.h +++ b/src/variable.h @@ -35,6 +35,7 @@ class Variable : protected Pointers { void set_arrays(int); void python_command(int, char **); void purge_atomfile(); + void clear_in_progress(); int equalstyle(int); int atomstyle(int); From b187001f38b9481fd65ab6e0aa44134380350d67 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Tue, 4 Jun 2024 19:13:56 +0200 Subject: [PATCH 163/332] atom charge and dpd/slater cutoff passing --- lib/gpu/lal_dpd_charged.cpp | 19 +++++++++++++++---- lib/gpu/lal_dpd_charged_ext.cpp | 13 +++++++++---- src/GPU/pair_dpd_charged_gpu.cpp | 11 +++++++++-- 3 files changed, 33 insertions(+), 10 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index a9b1aa886f..9f7570403a 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -46,7 +46,9 @@ template int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut, double *host_special_lj, + double **host_cut, + double **host_cut_dpd, **host_cut_slater, + double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, @@ -70,7 +72,7 @@ int DPDChargedT::init(const int ntypes, int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd,"k_dpd",onetype); + gpu_split,_screen,dpd,"k_dpd_charged",onetype); if (success!=0) return success; @@ -99,6 +101,15 @@ int DPDChargedT::init(const int ntypes, cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); + cut_dpd.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cut_dpdsq,host_rsq,host_cut_dpd); + + cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); + + scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,scale,host_write,host_scale); + double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); special_sqrt[1] = sqrt(host_special_lj[1]); @@ -196,12 +207,12 @@ int DPDChargedT::loop(const int eflag, const int vflag) { template void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut) + double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma, - host_sigma,host_cut); + host_sigma,host_cut,host_cut_dpd, host_cut_slater); } // --------------------------------------------------------------------------- diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index d6473c9f68..cc7642fcf2 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -29,6 +29,7 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, + double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen) { @@ -55,7 +56,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, false, inum, nall, max_nbors, + host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDCMF.device->world_barrier(); @@ -73,7 +74,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, } if (gpu_rank==i && world_me!=0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, false, inum, nall, max_nbors, + host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDCMF.device->serialize_init(); @@ -121,9 +122,13 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, } void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut) + double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) { - DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut); + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd, host_cut_slater,); +} + +void dpd_charged_gpu_get_extra_data(double *host_q) { + DPDCMF.get_extra_data(host_q); } double dpd_charged_gpu_bytes() { diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index e5ad7de8cc..c7a1fa5902 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -39,7 +39,7 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double *special_lj, const int inum, + double **host_sigma, double **host_cut, double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void dpd_charged_gpu_clear(); @@ -56,6 +56,9 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, const double cpu_time, bool &success, tagint *tag, double **host_v, const double dtinvsqrt, const int seed, const int timestep, const int nlocal, double *boxlo, double *prd); + +void dpd_charged_gpu_get_extra_data(double *host_q); + double dpd_charged_gpu_bytes(); static constexpr double EPSILON = 1.0e-10; @@ -232,6 +235,10 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) bool success = true; int *ilist, *numneigh, **firstneigh; + + double *charge = atom->q; + dpd_charged_gpu_get_extra_data(charge); + if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; if (domain->triclinic == 0) { @@ -305,7 +312,7 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, force->special_lj, atom->nlocal, + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, cut_dpd, cut_slater, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success, error, world); From 984d39366e3bae16392547d52e6cbf145681e8db Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 4 Jun 2024 13:57:51 -0600 Subject: [PATCH 164/332] Add Kokkos version of pair_style soft --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/pair_soft_kokkos.cpp | 255 ++++++++++++++++++++++++++++++++ src/KOKKOS/pair_soft_kokkos.h | 114 ++++++++++++++ src/pair_soft.cpp | 2 + src/pair_soft.h | 2 +- 5 files changed, 374 insertions(+), 1 deletion(-) create mode 100644 src/KOKKOS/pair_soft_kokkos.cpp create mode 100644 src/KOKKOS/pair_soft_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 75949c35d8..2c30416729 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -363,6 +363,8 @@ action pair_reaxff_kokkos.h pair_reaxff.h action pair_snap_kokkos_impl.h pair_snap.cpp action pair_snap_kokkos.cpp pair_snap.cpp action pair_snap_kokkos.h pair_snap.h +action pair_soft_kokkos.cpp +action pair_soft_kokkos.h action pair_sw_kokkos.cpp pair_sw.cpp action pair_sw_kokkos.h pair_sw.h action pair_table_kokkos.cpp diff --git a/src/KOKKOS/pair_soft_kokkos.cpp b/src/KOKKOS/pair_soft_kokkos.cpp new file mode 100644 index 0000000000..2b36c22486 --- /dev/null +++ b/src/KOKKOS/pair_soft_kokkos.cpp @@ -0,0 +1,255 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_soft_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "respa.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +template +PairSoftKokkos::PairSoftKokkos(LAMMPS *lmp) : PairSoft(lmp) +{ + respa_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +PairSoftKokkos::~PairSoftKokkos() +{ + if (copymode) return; + + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairSoftKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space,datamask_read); + k_cutsq.template sync(); + k_params.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.view(); + c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + newton_pair = force->newton_pair; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + + // loop over neighbors of my atoms + + copymode = 1; + + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + copymode = 0; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairSoftKokkos:: +compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + const F_FLOAT r = sqrt(rsq); + const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; + const F_FLOAT arg = MY_PI*r/cut_ij; + + F_FLOAT fpair = 0.0; + if (r > 0.0) fpair = prefactor_ij * + sin(arg) * MY_PI/cut_ij/r; + + return fpair; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairSoftKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + const F_FLOAT r = sqrt(rsq); + const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; + const F_FLOAT arg = MY_PI*r/cut_ij; + + return prefactor_ij*(1.0+cos(arg)); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::allocate() +{ + PairSoft::allocate(); + + int n = atom->ntypes; + memory->destroy(cutsq); + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); + k_params = Kokkos::DualView("PairSoft::params",n+1,n+1); + params = k_params.template view(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::settings(int narg, char **arg) +{ + if (narg > 2) error->all(FLERR,"Illegal pair_style command"); + + PairSoft::settings(1,arg); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::init_style() +{ + PairSoft::init_style(); + + // error if rRESPA with inner levels + + if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { + int respa = 0; + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + if (respa) + error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); + } + + // adjust neighbor list request for KOKKOS + + neighflag = lmp->kokkos->neighflag; + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same_v && + !std::is_same_v); + request->set_kokkos_device(std::is_same_v); + if (neighflag == FULL) request->enable_full(); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairSoftKokkos::init_one(int i, int j) +{ + double cutone = PairSoft::init_one(i,j); + + k_params.h_view(i,j).prefactor = prefactor[i][j]; + k_params.h_view(i,j).cut = cutone; + k_params.h_view(i,j).cutsq = cutone*cutone; + k_params.h_view(j,i) = k_params.h_view(i,j); + if (i(); + k_params.template modify(); + + return cutone; +} + +namespace LAMMPS_NS { +template class PairSoftKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairSoftKokkos; +#endif +} + diff --git a/src/KOKKOS/pair_soft_kokkos.h b/src/KOKKOS/pair_soft_kokkos.h new file mode 100644 index 0000000000..060d760937 --- /dev/null +++ b/src/KOKKOS/pair_soft_kokkos.h @@ -0,0 +1,114 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(soft/kk,PairSoftKokkos); +PairStyle(soft/kk/device,PairSoftKokkos); +PairStyle(soft/kk/host,PairSoftKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_SOFT_KOKKOS_H +#define LMP_PAIR_SOFT_KOKKOS_H + +#include "pair_kokkos.h" +#include "pair_soft.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairSoftKokkos : public PairSoft { + public: + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + typedef ArrayTypes AT; + PairSoftKokkos(class LAMMPS *); + ~PairSoftKokkos() override; + + void compute(int, int) override; + + void settings(int, char **) override; + void init_style() override; + double init_one(int, int) override; + + struct params_soft{ + KOKKOS_INLINE_FUNCTION + params_soft() {cutsq=0,cut=0,prefactor=0;}; + KOKKOS_INLINE_FUNCTION + params_soft(int /*i*/) {cutsq=0,cut=0,prefactor=0;}; + F_FLOAT cutsq,cut,prefactor; + }; + + protected: + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_ecoul(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/, + const int& /*itype*/, const int& /*jtype*/) const { return 0; } + + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + params_soft m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename AT::t_x_array_randomread x; + typename AT::t_x_array c_x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + int newton_pair; + double special_lj[4]; + + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; + + int neighflag; + int nlocal,nall,eflag,vflag; + + void allocate() override; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute(PairSoftKokkos*,NeighListKokkos*); + friend void pair_virial_fdotr_compute(PairSoftKokkos*); +}; + +} + +#endif +#endif + diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 66c4c1f9cd..cba6c742ab 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -39,6 +39,8 @@ PairSoft::PairSoft(LAMMPS *lmp) : Pair(lmp) PairSoft::~PairSoft() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_soft.h b/src/pair_soft.h index 8fd1654609..d011b16322 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -49,7 +49,7 @@ class PairSoft : public Pair { double **prefactor; double **cut; - void allocate(); + virtual void allocate(); }; } // namespace LAMMPS_NS From d1978dd136917fe198385cf5cae0575c13fb17ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 4 Jun 2024 21:57:18 -0400 Subject: [PATCH 165/332] support writing data files with PairIJ sections for all generic testers --- unittest/force-styles/test_angle_style.cpp | 3 ++- unittest/force-styles/test_bond_style.cpp | 3 ++- unittest/force-styles/test_dihedral_style.cpp | 3 ++- unittest/force-styles/test_improper_style.cpp | 3 ++- 4 files changed, 8 insertions(+), 4 deletions(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..6e823b32fc 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 185d28089e..eb6b0b488d 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data nofix"); + command("write_data " + cfg.basename + ".data nofix pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index efc37b9e03..060dd040c2 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -136,8 +136,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index ba3618d3dc..c90d30c21a 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; From 9ea57acf5433e1189c7f3f3e30a7739b18337800 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 5 Jun 2024 11:40:24 +0200 Subject: [PATCH 166/332] pack4 cutoffs --- lib/gpu/lal_dpd_charged.cpp | 25 ++++++++++--------------- lib/gpu/lal_dpd_charged.cu | 8 ++++---- lib/gpu/lal_dpd_charged.h | 12 +++++------- lib/gpu/lal_dpd_charged_ext.cpp | 6 +++--- src/GPU/pair_dpd_charged_gpu.cpp | 9 ++++++--- 5 files changed, 28 insertions(+), 32 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 9f7570403a..f07d870884 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -47,7 +47,7 @@ int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, - double **host_cut_dpd, **host_cut_slater, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, @@ -94,21 +94,16 @@ int DPDChargedT::init(const int ntypes, coeff.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, - host_sigma,host_cut); + host_sigma,host_cut_dpd); - UCL_H_Vec host_rsq(lj_types*lj_types,*(this->ucl_device), + // Allocate a host write buffer for data initialization + UCL_H_Vec host_rsq(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); + for (int i=0; iucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); - - cut_dpd.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,cut_dpdsq,host_rsq,host_cut_dpd); - - cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); - - scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,scale,host_write,host_scale); + this->atom->type_pack4(ntypes,lj_types,cutsq,host_rsq,host_cutsq, + host_cut_dpdsq, host_cut_dpd, host_cut_slatersq); double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); @@ -207,12 +202,12 @@ int DPDChargedT::loop(const int eflag, const int vflag) { template void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) + double **host_sigma, double **host_cut_dpd) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma, - host_sigma,host_cut,host_cut_dpd, host_cut_slater); + host_sigma,host_cut_dpd); } // --------------------------------------------------------------------------- diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index e4caa49dd1..1fe2bfcc17 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -174,7 +174,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, const int eflag, const int vflag, const int inum, const int nbor_pitch, const __global numtyp4 *restrict v_, - const __global numtyp *restrict cutsq, + const __global numtyp4 *restrict cutsq, const numtyp dtinvsqrt, const int seed, const int timestep, const int tstat_only, const int t_per_atom) { @@ -202,7 +202,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; - const numtyp qi = extra[i].x; + const numtyp qtmp = extra[i].x; // q[i] numtyp factor_dpd, factor_sqrt; for ( ; nbor { * - -5 Double precision is not supported on card **/ int init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double *host_special_lj, bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen); @@ -55,18 +56,15 @@ class DPDCharged : public BaseDPD { /// Update coeff if needed (tstat only) void update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut); + double **host_sigma, double **host_cut_dpd ); // --------------------------- TYPE DATA -------------------------- - /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut + /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - UCL_D_Vec cutsq; - UCL_D_Vec cut_dpd; - UCL_D_Vec cut_dpdsq; - UCL_D_Vec cut_slater; - UCL_D_Vec cut_slatersq; + /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = cut_dpd, cutsq.w = cut_slatersq + UCL_D_Vec cutsq; /// Special LJ values UCL_D_Vec sp_lj, sp_sqrt; diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index cc7642fcf2..5a94aa6bf6 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -56,7 +56,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, + host_cut, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDCMF.device->world_barrier(); @@ -122,9 +122,9 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, } void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) + double **host_sigma, double **host_cut, double **host_cut_dpd) { - DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd, host_cut_slater,); + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd); } void dpd_charged_gpu_get_extra_data(double *host_q) { diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index c7a1fa5902..d92be2e7d2 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -41,7 +41,8 @@ using namespace EwaldConst; int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen); + int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); void dpd_charged_gpu_clear(); int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, @@ -312,8 +313,10 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, cut_dpd, cut_slater, force->special_lj, atom->nlocal, - atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, + cut_dpd, cut_dpdsq, cut_slatersq, force->special_lj, atom->nlocal, + atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, + force->special_coul, force->qqrd2e, g_ewald, lamda); GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); From 777577b05e7651f847db70d106beebeb74b574e8 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 5 Jun 2024 09:00:01 -0600 Subject: [PATCH 167/332] Update docs --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_soft.rst | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..5434ee2a0a 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -269,7 +269,7 @@ OPT. * :doc:`smd/ulsph ` * :doc:`smtbq ` * :doc:`snap (ik) ` - * :doc:`soft (go) ` + * :doc:`soft (gko) ` * :doc:`sph/heatconduction (g) ` * :doc:`sph/idealgas ` * :doc:`sph/lj (g) ` diff --git a/doc/src/pair_soft.rst b/doc/src/pair_soft.rst index e21ae28432..1405cb8101 100644 --- a/doc/src/pair_soft.rst +++ b/doc/src/pair_soft.rst @@ -1,11 +1,12 @@ .. index:: pair_style soft .. index:: pair_style soft/gpu +.. index:: pair_style soft/kk .. index:: pair_style soft/omp pair_style soft command ======================= -Accelerator Variants: *soft/gpu*, *soft/omp* +Accelerator Variants: *soft/gpu*, *soft/kk*, *soft/omp* Syntax """""" From eb7f947a0c32e54bf2951225e77cfb39ec77549a Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 5 Jun 2024 17:49:27 +0200 Subject: [PATCH 168/332] cuda forces + init var --- lib/gpu/lal_dpd_charged.cpp | 43 ++++- lib/gpu/lal_dpd_charged.cu | 290 ++++++++++++++++++++----------- lib/gpu/lal_dpd_charged.h | 15 +- lib/gpu/lal_dpd_charged_ext.cpp | 21 ++- src/GPU/pair_dpd_charged_gpu.cpp | 12 +- 5 files changed, 251 insertions(+), 130 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index f07d870884..f7956ee69b 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -46,14 +46,15 @@ template int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut, - double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, + double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_slatersq, **host_scale, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, - const double gpu_split, FILE *_screen) { + const double gpu_split, FILE *_screen, double *host_special_coul, + const double qqrd2e, const double g_ewald, double lamda) { const int max_shared_types=this->device->max_shared_types(); int onetype=0; @@ -83,7 +84,28 @@ int DPDChargedT::init(const int ntypes, lj_types=max_shared_types; shared_types=true; } + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write_coul(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,scale,host_write_coul,host_scale); + + sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + for (int i=0; i<4; i++) { + host_write_coul[i]=host_special_coul[i]; + } + ucl_copy(sp_cl,host_write_coul,4,false); + _lj_types=lj_types; + _cut_coulsq=host_cut_coulsq; + _qqrd2e=qqrd2e; + _g_ewald=g_ewald; + _lamda=lamda; // Allocate a host write buffer for data initialization UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), @@ -103,7 +125,7 @@ int DPDChargedT::init(const int ntypes, host_rsq[i]=0.0; cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,cutsq,host_rsq,host_cutsq, - host_cut_dpdsq, host_cut_dpd, host_cut_slatersq); + host_cut_dpdsq, host_scale, host_cut_slatersq); double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); @@ -181,20 +203,23 @@ int DPDChargedT::loop(const int eflag, const int vflag) { this->time_pair.start(); if (shared_types) { this->k_pair_sel->set_size(GX,BX); - this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_sqrt, + this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_cl, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, &this->_seed, &this->_timestep, - &this->_tstat_only, &this->_threads_per_atom); + &_qqrd2e, &_g_ewald, &_lamda, + &this->_tstat_only, &this->_threads_per_atom,); } else { this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_sqrt, + this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, - &this->_seed, &this->_timestep, &this->_tstat_only, - &this->_threads_per_atom); + &_qqrd2e, &_g_ewald, &_lamda, + &this->_seed, &this->_timestep, + &_qqrd2e, &_g_ewald, &_lamda, + &this->_tstat_only, &this->_threads_per_atom,); } this->time_pair.stop(); return GX; diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 1fe2bfcc17..2ffd2b9990 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -166,6 +166,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict coeff, const int lj_types, const __global numtyp *restrict sp_lj, + const __global numtyp *restrict sp_cl_in, const __global numtyp *restrict sp_sqrt, const __global int * dev_nbor, const __global int * dev_packed, @@ -176,19 +177,31 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict v_, const __global numtyp4 *restrict cutsq, const numtyp dtinvsqrt, const int seed, - const int timestep, const int tstat_only, + const int timestep, const numtyp qqrd2e, + const numtyp g_ewald, const numtyp lamda, + const int tstat_only, const int t_per_atom) { int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); + __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + + sp_cl[0]=sp_cl_in[0]; + sp_cl[1]=sp_cl_in[1]; + sp_cl[2]=sp_cl_in[2]; + sp_cl[3]=sp_cl_in[3]; + int n_stride; local_allocate_store_pair(); acctyp3 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp energy, virial[6]; + acctyp e_coul, energy, virial[6]; if (EVFLAG) { energy=(acctyp)0; + e_coul=(acctyp)0 for (int i=0; i<6; i++) virial[i]=(acctyp)0; } @@ -202,7 +215,8 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; - const numtyp qtmp = extra[i].x; // q[i] + numtyp qtmp = extra[i].x; // q[i] + numtyp lamdainv = ucl_recip(lamda); numtyp factor_dpd, factor_sqrt; for ( ; nbor global squared cutoff + if (rsq DPD squared cutoff + if (rsq < cutsq[mtype].y && r < EPSILON) { - const numtyp qj = extra[j].x; + numtyp rinv=ucl_recip(r); + numtyp delvx = iv.x - jv.x; + numtyp delvy = iv.y - jv.y; + numtyp delvz = iv.z - jv.z; + numtyp dot = delx*delvx + dely*delvy + delz*delvz; + numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; - unsigned int tag1=itag, tag2=jtag; - if (tag1 > tag2) { - tag1 = jtag; tag2 = itag; + const numtyp qj = extra[j].x; + + unsigned int tag1=itag, tag2=jtag; + if (tag1 > tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + + if (!tstat_only) force_dpd = coeff[mtype].x*wd; + force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; + force_dpd *= factor_dpd; + force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force_dpd *=rinv; + } + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species have a slater coeff + // cutsq[mtype].w -> Coulombic squared cutoff + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp r2inv=ucl_recip(rsq); + numtyp _erfc; + + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + numtyp prefactor = extra[j].x; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp rlamdainv = r * lamdainv; + numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); + numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); + force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); + if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); + force_coul *= r2inv; } - numtyp randnum = (numtyp)0.0; - saru(tag1, tag2, seed, timestep, randnum); - - // conservative force = a0 * wd, or 0 if tstat only - // drag force = -gamma * wd^2 * (delx dot delv) / r - // random force = sigma * wd * rnd * dtinvsqrt; - - numtyp force = (numtyp)0.0; - if (!tstat_only) force = coeff[mtype].x*wd; - force -= coeff[mtype].y*wd*wd*dot*rinv; - force *= factor_dpd; - force += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; - force*=rinv; - + numtyp force = force_coul + force_dpd; f.x+=delx*force; f.y+=dely*force; f.z+=delz*force; if (EVFLAG && eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; - energy+=factor_dpd*e; + + if (rsq < cutsq[mtype].y && r < EPSILON) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy+=factor_dpd*e; + } + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; + numtyp e = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e; + } } if (EVFLAG && vflag) { virial[0] += delx*delx*force; @@ -276,18 +332,22 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } + + } } // for nbor } // if ii - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answers_q(f,energy, e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); + } __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff_in, const __global numtyp *restrict sp_lj_in, + const __global numtyp *restrict sp_cl_in, const __global numtyp *restrict sp_sqrt_in, const __global int * dev_nbor, const __global int * dev_packed, @@ -298,39 +358,41 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict v_, const __global numtyp4 *restrict cutsq, const numtyp dtinvsqrt, const int seed, - const int timestep, const int tstat_only, + const int timestep, const numtyp qqrd2e, + const numtyp g_ewald, const numtyp lamda, + const int tstat_only, const int t_per_atom) { int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - #ifndef ONETYPE __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; __local numtyp sp_sqrt[4]; + /// COUL Init + __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_cl[4]; if (tid<4) { sp_lj[tid]=sp_lj_in[tid]; sp_sqrt[tid]=sp_sqrt_in[tid]; + sp_cl[tid]=sp_cl_in[tid]; } if (tid global squared cutoff + if (rsq DPD squared cutoff + if (rsq < cutsq[mtype].y && r < EPSILON) { - const numtyp qj = extra[j].x; - - unsigned int tag1=itag, tag2=jtag; - if (tag1 > tag2) { - tag1 = jtag; tag2 = itag; + numtyp rinv=ucl_recip(r); + numtyp delvx = iv.x - jv.x; + numtyp delvy = iv.y - jv.y; + numtyp delvz = iv.z - jv.z; + numtyp dot = delx*delvx + dely*delvy + delz*delvz; + numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; + + const numtyp qj = extra[j].x; + + unsigned int tag1=itag, tag2=jtag; + if (tag1 > tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + + if (!tstat_only) force_dpd = coeff[mtype].x*wd; + force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; + force_dpd *= factor_dpd; + force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force_dpd *=rinv; + } + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species have a slater coeff + // cutsq[mtype].w -> Coulombic squared cutoff + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp r2inv=ucl_recip(rsq); + numtyp _erfc; + + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + numtyp prefactor = extra[j].x; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp rlamdainv = r * lamdainv; + numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); + numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); + force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); + if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); + force_coul *= r2inv; } - numtyp randnum = (numtyp)0.0; - saru(tag1, tag2, seed, timestep, randnum); - - // conservative force = a0 * wd, or 0 if tstat only - // drag force = -gamma * wd^2 * (delx dot delv) / r - // random force = sigma * wd * rnd * dtinvsqrt; - - #ifndef ONETYPE - const numtyp coeffx=coeff[mtype].x; - const numtyp coeffy=coeff[mtype].y; - const numtyp coeffz=coeff[mtype].z; - #endif - numtyp force = (numtyp)0.0; - if (!tstat_only) force = coeffx*wd; - force -= coeffy*wd*wd*dot*rinv; - #ifndef ONETYPE - force *= factor_dpd; - force += factor_sqrt*coeffz*wd*randnum*dtinvsqrt; - #else - force += coeffz*wd*randnum*dtinvsqrt; - #endif - force*=rinv; - + numtyp force = force_coul + force_dpd; f.x+=delx*force; f.y+=dely*force; f.z+=delz*force; if (EVFLAG && eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeffx*coeffw * wd*wd; - #ifndef ONETYPE - energy+=factor_dpd*e; - #else - energy+=e; - #endif + + if (rsq < cutsq[mtype].y && r < EPSILON) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy+=factor_dpd*e; + } + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; + numtyp e = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e; + } } if (EVFLAG && vflag) { virial[0] += delx*delx*force; @@ -443,6 +523,8 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } + + } } // for nbor diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index fe64bb56c9..3f2da9f047 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -38,11 +38,12 @@ class DPDCharged : public BaseDPD { * - -4 if the GPU library was not compiled for GPU * - -5 Double precision is not supported on card **/ int init(const int ntypes, double **host_cutsq, double **host_a0, - double **host_gamma, double **host_sigma, double **host_cut, + double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double *host_special_lj, bool tstat_only, const int nlocal, + double **host_scale, double *host_special_lj, bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, const double gpu_split, FILE *screen); + const double cell_size, const double gpu_split, FILE *screen, + const double qqrd2e, const double g_ewald, const double lamda); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ @@ -63,12 +64,15 @@ class DPDCharged : public BaseDPD { /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = cut_dpd, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = scale, cutsq.w = cut_slatersq UCL_D_Vec cutsq; /// Special LJ values UCL_D_Vec sp_lj, sp_sqrt; + /// Special Coul values [0-3] + UCL_D_Vec sp_cl; + /// If atom type constants fit in shared memory, use fast kernels bool shared_types; @@ -78,6 +82,9 @@ class DPDCharged : public BaseDPD { /// Only used for thermostat int _tstat_only; + /// Coulombic terms + numtyp _cut_coulsq, _qqrd2e, _g_ewald, _lamda; + /// pointer to host data for atom charge double *q; diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 5a94aa6bf6..f05c093a7b 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -28,11 +28,12 @@ static DPDCharged DPDCMF; // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, - double **host_gamma, double **host_sigma, double **host_cut, - double **host_cut_dpd, double **host_cut_slater, - double *special_lj, const int inum, + double **host_gamma, double **host_sigma, + double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen) { + const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, + const double qqrd2e, const double g_ewald, const double lamda) { DPDCMF.clear(); gpu_mode=DPDCMF.device->gpu_mode(); double gpu_split=DPDCMF.device->particle_split(); @@ -56,8 +57,10 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen); + host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, + host_scale, special_lj, false, inum, nall, max_nbors, + maxspecial, cell_size, gpu_split, screen, + force->special_coul,->qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -74,8 +77,10 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, } if (gpu_rank==i && world_me!=0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen); + host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, + host_scale, special_lj, false, inum, nall, max_nbors, + maxspecial, cell_size, gpu_split, screen, + force->special_coul,force->qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index d92be2e7d2..2d05a4a33e 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -39,10 +39,11 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen, - double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); + int &gpu_mode, FILE *screen, double *host_special_coul, + const double qqrd2e, const double g_ewald, const double lamda); void dpd_charged_gpu_clear(); int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, @@ -313,8 +314,9 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, - cut_dpd, cut_dpdsq, cut_slatersq, force->special_lj, atom->nlocal, + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, + cut_dpd, cut_dpdsq, cut_slatersq, scale, + force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, force->special_coul, force->qqrd2e, g_ewald, lamda); GPU_EXTRA::check_flag(success, error, world); From 8eefc0d3057b824b13dfc24222dc2f192b2a3f84 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 09:58:11 +0200 Subject: [PATCH 169/332] debug scale_in ; n_stride --- lib/gpu/lal_dpd_charged.cu | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 2ffd2b9990..2f789fe9bf 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -185,7 +185,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[4]; - int n_stride; local_allocate_store_charge(); sp_cl[0]=sp_cl_in[0]; @@ -259,8 +258,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, numtyp dot = delx*delvx + dely*delvy + delz*delvz; numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; - const numtyp qj = extra[j].x; - unsigned int tag1=itag, tag2=jtag; if (tag1 > tag2) { tag1 = jtag; tag2 = itag; @@ -378,7 +375,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } if (tid tag2) { tag1 = jtag; tag2 = itag; From c1db6a50ece06cc8881fd09274209e975fdaf3ff Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:10:36 +0200 Subject: [PATCH 170/332] move eflag --- lib/gpu/lal_dpd_charged.cu | 90 ++++++++++++++++++-------------------- 1 file changed, 43 insertions(+), 47 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 2f789fe9bf..750b05a4ea 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -185,7 +185,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[4]; - local_allocate_store_charge(); + ///local_allocate_store_charge(); sp_cl[0]=sp_cl_in[0]; sp_cl[1]=sp_cl_in[1]; @@ -200,7 +200,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, acctyp e_coul, energy, virial[6]; if (EVFLAG) { energy=(acctyp)0; - e_coul=(acctyp)0 + e_coul=(acctyp)0; for (int i=0; i<6; i++) virial[i]=(acctyp)0; } @@ -270,13 +270,21 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, // drag force = -gamma * wd^2 * (delx dot delv) / r // random force = sigma * wd * rnd * dtinvsqrt; - if (!tstat_only) force_dpd = coeff[mtype].x*wd; force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; force_dpd *= factor_dpd; force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; force_dpd *=rinv; - } + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy += factor_dpd*e; + } + + }// if cut_dpdsq // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff @@ -298,29 +306,20 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); force_coul *= r2inv; - } - numtyp force = force_coul + force_dpd; - f.x+=delx*force; - f.y+=dely*force; - f.z+=delz*force; - - if (EVFLAG && eflag) { - - if (rsq < cutsq[mtype].y && r < EPSILON) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; - energy+=factor_dpd*e; - } - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + if (EVFLAG && eflag) { numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; numtyp e = prefactor*(_erfc-e_slater); if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); e_coul += e; } - } + } // if cut_coulsq + + numtyp force = force_coul + force_dpd; + f.x += delx*force; + f.y += dely*force; + f.z += delz*force; + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; @@ -329,13 +328,12 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } - - - } + + } // if cutsq } // for nbor } // if ii - store_answers_q(f,energy, e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); } @@ -459,13 +457,21 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, // drag force = -gamma * wd^2 * (delx dot delv) / r // random force = sigma * wd * rnd * dtinvsqrt; - if (!tstat_only) force_dpd = coeff[mtype].x*wd; force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; force_dpd *= factor_dpd; force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; force_dpd *=rinv; - } + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy += factor_dpd*e; + } + + }// if cut_dpdsq // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff @@ -487,29 +493,20 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); force_coul *= r2inv; - } - numtyp force = force_coul + force_dpd; - f.x+=delx*force; - f.y+=dely*force; - f.z+=delz*force; - - if (EVFLAG && eflag) { - - if (rsq < cutsq[mtype].y && r < EPSILON) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; - energy+=factor_dpd*e; - } - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + if (EVFLAG && eflag) { numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; numtyp e = prefactor*(_erfc-e_slater); if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); e_coul += e; } - } + } // if cut_coulsq + + numtyp force = force_coul + force_dpd; + f.x += delx*force; + f.y += dely*force; + f.z += delz*force; + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; @@ -518,9 +515,8 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } - - - } + + } // if cutsq } // for nbor } // if ii From 2da4f23743f700672804bc3b9dfb25ecfef84dca Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:23:32 +0200 Subject: [PATCH 171/332] debug --- src/GPU/pair_dpd_charged_gpu.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index 2d05a4a33e..12671077e7 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -18,6 +18,7 @@ #include "pair_dpd_charged_gpu.h" #include "atom.h" +#include "comm.h" #include "domain.h" #include "error.h" #include "force.h" @@ -206,7 +207,7 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDChargedGPU::PairDPDCharged(LAMMPS *lmp) : PairDPD(lmp), gpu_mode(GPU_FORCE) +PairDPDChargedGPU::PairDPDChargedGPU(LAMMPS *lmp) : PairDPDCharged(lmp), gpu_mode(GPU_FORCE) { respa_enable = 0; reinitflag = 0; @@ -344,10 +345,9 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag double r2inv,forcedpd,forcecoul,factor_coul; double grij,expm2,prefactor,t,erfc; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; - int *ilist,*jlist,*numneigh,**firstneigh; + int *jlist; double slater_term; - int *jlist; tagint itag, jtag; double *q = atom->q; From 0e9fef01e7c0fb50cf2c3a92dacbcf47e629e378 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:32:45 +0200 Subject: [PATCH 172/332] class fix and header --- lib/gpu/lal_dpd_charged.cpp | 8 ++++---- lib/gpu/lal_dpd_charged.h | 2 ++ 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index f7956ee69b..ea22ab0f36 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -47,7 +47,7 @@ int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, - double **host_cut_slatersq, **host_scale, + double **host_cut_slatersq, double **host_scale, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, @@ -164,7 +164,7 @@ void DPDChargedT::clear() { template double DPDChargedT::host_memory_usage() const { - return this->host_memory_usage_atomic()+sizeof(DPD); + return this->host_memory_usage_atomic()+sizeof(DPDCharged); } // --------------------------------------------------------------------------- @@ -209,7 +209,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) { &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, &this->_seed, &this->_timestep, &_qqrd2e, &_g_ewald, &_lamda, - &this->_tstat_only, &this->_threads_per_atom,); + &this->_tstat_only, &this->_threads_per_atom); } else { this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt, @@ -219,7 +219,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) { &_qqrd2e, &_g_ewald, &_lamda, &this->_seed, &this->_timestep, &_qqrd2e, &_g_ewald, &_lamda, - &this->_tstat_only, &this->_threads_per_atom,); + &this->_tstat_only, &this->_threads_per_atom); } this->time_pair.stop(); return GX; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 3f2da9f047..38ab93eb3b 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -59,6 +59,8 @@ class DPDCharged : public BaseDPD { void update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd ); + void get_extra_data(double *host_q); + // --------------------------- TYPE DATA -------------------------- /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd From 69309cab0c56dcb0dafc011665be1f806837ad18 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:36:31 +0200 Subject: [PATCH 173/332] header fix missing var --- lib/gpu/lal_dpd_charged.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 38ab93eb3b..42a472a719 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -42,7 +42,7 @@ class DPDCharged : public BaseDPD { double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *host_special_lj, bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, const double gpu_split, FILE *screen, + const double cell_size, const double gpu_split, FILE *screen, double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); /// Clear all host and device data From be298634b7b19f4a3712279a6734ef6fbf5c976d Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:40:13 +0200 Subject: [PATCH 174/332] readdress force sp_cl --- lib/gpu/lal_dpd_charged_ext.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index f05c093a7b..392371cd74 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -29,7 +29,7 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, @@ -60,7 +60,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - force->special_coul,->qqrd2e, g_ewald, lamda); + host_special_coul,->qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -80,7 +80,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - force->special_coul,force->qqrd2e, g_ewald, lamda); + host_special_coul,force->qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) From 7d2764da2749b77f1a2f13fefefff2fb5db36484 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:42:09 +0200 Subject: [PATCH 175/332] only dpd coef update --- lib/gpu/lal_dpd_charged_ext.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 392371cd74..4f7ba04e4b 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -127,9 +127,9 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, } void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd) + double **host_sigma, double **host_cut_dpd) { - DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd); + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma, host_cut_dpd); } void dpd_charged_gpu_get_extra_data(double *host_q) { From 06f1b1bffa23f2c5c0ce4708b8d1a826f69aa302 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:50:30 +0200 Subject: [PATCH 176/332] wrong names, old var del --- lib/gpu/lal_dpd_charged.cpp | 10 +--------- lib/gpu/lal_dpd_charged.h | 3 ++- 2 files changed, 3 insertions(+), 10 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index ea22ab0f36..d8dff0a6e9 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -73,7 +73,7 @@ int DPDChargedT::init(const int ntypes, int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd,"k_dpd_charged",onetype); + gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype); if (success!=0) return success; @@ -88,13 +88,6 @@ int DPDChargedT::init(const int ntypes, // Allocate a host write buffer for data initialization UCL_H_Vec host_write_coul(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); - - for (int i=0; iucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,scale,host_write_coul,host_scale); - sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i<4; i++) { host_write_coul[i]=host_special_coul[i]; @@ -102,7 +95,6 @@ int DPDChargedT::init(const int ntypes, ucl_copy(sp_cl,host_write_coul,4,false); _lj_types=lj_types; - _cut_coulsq=host_cut_coulsq; _qqrd2e=qqrd2e; _g_ewald=g_ewald; _lamda=lamda; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 42a472a719..2b24cd1b88 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -75,6 +75,7 @@ class DPDCharged : public BaseDPD { /// Special Coul values [0-3] UCL_D_Vec sp_cl; + /// If atom type constants fit in shared memory, use fast kernels bool shared_types; @@ -85,7 +86,7 @@ class DPDCharged : public BaseDPD { int _tstat_only; /// Coulombic terms - numtyp _cut_coulsq, _qqrd2e, _g_ewald, _lamda; + numtyp _qqrd2e, _g_ewald, _lamda; /// pointer to host data for atom charge double *q; From 71d8fe564f4c095f7bf54590d3b46b8cd3abb0b9 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:55:26 +0200 Subject: [PATCH 177/332] wrong init var and still force... --- lib/gpu/lal_dpd_charged_ext.cpp | 13 ++++++------- src/GPU/pair_dpd_charged_gpu.cpp | 2 +- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 4f7ba04e4b..6899bb4e82 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -27,12 +27,11 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, - double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, +int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda) { DPDCMF.clear(); gpu_mode=DPDCMF.device->gpu_mode(); @@ -60,7 +59,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - host_special_coul,->qqrd2e, g_ewald, lamda); + host_special_coul,qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -80,7 +79,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - host_special_coul,force->qqrd2e, g_ewald, lamda); + host_special_coul,qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index 12671077e7..b3a68ff30e 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -40,7 +40,7 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, From 5c9ac8e5695d072261e0b5aa5c073dec149412fa Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:14:28 +0200 Subject: [PATCH 178/332] Update pair_dpd_charged_gpu.cpp --- src/GPU/pair_dpd_charged_gpu.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index b3a68ff30e..af4cbefe38 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -239,8 +239,8 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) bool success = true; int *ilist, *numneigh, **firstneigh; - double *charge = atom->q; - dpd_charged_gpu_get_extra_data(charge); + double *q = atom->q; + dpd_charged_gpu_get_extra_data(q); if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; From ce9f99e9c150313f4af4c0c905e96fa8997598cb Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:19:06 +0200 Subject: [PATCH 179/332] store_answersq for ecoul --- lib/gpu/lal_dpd_charged.cu | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 750b05a4ea..4f27c90202 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -335,7 +335,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, } // if ii store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); - } __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, @@ -520,7 +519,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } // for nbor } // if ii - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answersq(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); } From 0da8be7525958d30f68fc28e458386d199c2309c Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:20:21 +0200 Subject: [PATCH 180/332] Update lal_dpd_charged.cu --- lib/gpu/lal_dpd_charged.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 4f27c90202..6989cf6e68 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -519,7 +519,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } // for nbor } // if ii - store_answersq(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); } From 7cb73ca1a1fede550c8357dc8795ee5d1e2bb849 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:23:38 +0200 Subject: [PATCH 181/332] maybe wrong scale --- lib/gpu/lal_dpd_charged.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 6989cf6e68..1093377122 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -485,7 +485,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; numtyp prefactor = extra[j].x; - prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + prefactor *= qqrd2e * scale[mtype] * qtmp/r; numtyp rlamdainv = r * lamdainv; numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); From 001063250ef6791b4d0f7f2288c0424a40262139 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 09:05:11 +0200 Subject: [PATCH 182/332] allocate extra_fields --- lib/gpu/lal_dpd_charged.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index d8dff0a6e9..96bd049d88 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -70,10 +70,12 @@ int DPDChargedT::init(const int ntypes, } if (onetype<0) onetype=0; #endif - + int extra_fields = 4; // round up to accomodate quadruples of numtyp values + // q int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype); + gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields); + if (success!=0) return success; From afc8c752fd13cc758c78661361c479e4f9402999 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 11:31:33 +0200 Subject: [PATCH 183/332] wrong kernel params --- lib/gpu/lal_dpd_charged.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 96bd049d88..96cdeffbc6 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -16,7 +16,7 @@ #if defined(USE_OPENCL) #include "dpd_charged_cl.h" #elif defined(USE_CUDART) -const char *dpd=0; +const char *dpd_charged=0; #else #include "dpd_charged_cubin.h" #endif @@ -75,7 +75,7 @@ int DPDChargedT::init(const int ntypes, int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields); - + if (success!=0) return success; @@ -210,7 +210,6 @@ int DPDChargedT::loop(const int eflag, const int vflag) { &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, - &_qqrd2e, &_g_ewald, &_lamda, &this->_seed, &this->_timestep, &_qqrd2e, &_g_ewald, &_lamda, &this->_tstat_only, &this->_threads_per_atom); From 575047c2787e457297813f54c5bdd43ad9322cc4 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 7 Jun 2024 14:40:21 +0200 Subject: [PATCH 184/332] Update fep.py --- tools/fep/fep.py | 47 ++++++++++++++++++++++++++++++++--------------- 1 file changed, 32 insertions(+), 15 deletions(-) diff --git a/tools/fep/fep.py b/tools/fep/fep.py index c7656c5ef5..0ce1927d73 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -2,23 +2,40 @@ # fep.py - calculate free energy from compute fep results import sys +from argparse import ArgumentParser import math -if len(sys.argv) < 2: - print("Free Energy Perturbation") - print("usage: fep.py temperature < out.fep") - sys.exit() +def compute_fep(): -rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol + parser = ArgumentParser(description='A python script to calculate free energy from compute fep results') -v = 1.0 -sum = 0.0 -for line in sys.stdin: - if line.startswith("#"): - continue - tok = line.split() - if len(tok) == 4: - v = float(tok[3]) - sum += math.log(float(tok[2]) / v) + parser.add_argument("units", help="unit system can be lj, real or si") + parser.add_argument("Temperature", type=float, help="The temperature of the system") + parser.add_argument("InputFile", help="The name of the file with the data from compute fep.") + + args = parser.parse_args() + + r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.314} + + if args.units in r_value: + rt = r_value[args.units] * args.Temperature + else: + sys.exit("The provided units keyword is not valid") + + v = 1.0 + mysum = 0.0 + + with open(args.InputFile, "r") as input_file: + for line in input_file: + if line.startswith("#"): + continue + tok = line.split() + if len(tok) == 4: + v = float(tok[3]) + mysum += math.log(float(tok[2]) / v) + + print(-rt * mysum) + +if __name__ == "__main__": + compute_fep() -print(-rt * sum) From aadeb1149d7cc88335b577744cc24cdb322b403d Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 15:14:05 +0200 Subject: [PATCH 185/332] double host write, wrong dpd cond --- lib/gpu/lal_dpd_charged.cpp | 7 +------ lib/gpu/lal_dpd_charged.cu | 10 +++++----- lib/gpu/lal_dpd_charged.h | 2 +- lib/gpu/lal_dpd_charged_ext.cpp | 6 +++--- 4 files changed, 10 insertions(+), 15 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 96cdeffbc6..8a86ea9cd1 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -112,13 +112,8 @@ int DPDChargedT::init(const int ntypes, this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, host_sigma,host_cut_dpd); - // Allocate a host write buffer for data initialization - UCL_H_Vec host_rsq(lj_types*lj_types*32,*(this->ucl_device), - UCL_WRITE_ONLY); - for (int i=0; iucl_device),UCL_READ_ONLY); - this->atom->type_pack4(ntypes,lj_types,cutsq,host_rsq,host_cutsq, + this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, host_cut_dpdsq, host_scale, host_cut_slatersq); double special_sqrt[4]; diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 1093377122..668a950f23 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -249,7 +249,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, // apply DPD force if distance below DPD cutoff // cutsq[mtype].y -> DPD squared cutoff - if (rsq < cutsq[mtype].y && r < EPSILON) { + if (rsq < cutsq[mtype].y && r > EPSILON) { numtyp rinv=ucl_recip(r); numtyp delvx = iv.x - jv.x; @@ -350,7 +350,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, const int eflag, const int vflag, const int inum, const int nbor_pitch, const __global numtyp4 *restrict v_, - const __global numtyp4 *restrict cutsq, + const __global numtyp4 *restrict cutsq_in, const numtyp dtinvsqrt, const int seed, const int timestep, const numtyp qqrd2e, const numtyp g_ewald, const numtyp lamda, @@ -360,10 +360,10 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; __local numtyp sp_sqrt[4]; /// COUL Init - __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_cl[4]; if (tid<4) { sp_lj[tid]=sp_lj_in[tid]; @@ -372,7 +372,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } if (tid DPD squared cutoff - if (rsq < cutsq[mtype].y && r < EPSILON) { + if (rsq < cutsq[mtype].y && r > EPSILON) { numtyp rinv=ucl_recip(r); numtyp delvx = iv.x - jv.x; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 2b24cd1b88..60d041f5aa 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -66,7 +66,7 @@ class DPDCharged : public BaseDPD { /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = scale, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq UCL_D_Vec cutsq; /// Special LJ values diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 6899bb4e82..a8e153300a 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -27,7 +27,7 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, +int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, @@ -55,7 +55,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, dou int init_ok=0; if (world_me==0) - init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, @@ -75,7 +75,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, dou fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, From f5b2eb3a80209a2b3e6ce60372a28b939300ac99 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 15:16:54 +0200 Subject: [PATCH 186/332] Update lal_dpd_charged.cu --- lib/gpu/lal_dpd_charged.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 668a950f23..cf6c79c477 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -485,7 +485,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; numtyp prefactor = extra[j].x; - prefactor *= qqrd2e * scale[mtype] * qtmp/r; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; numtyp rlamdainv = r * lamdainv; numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); From 85c345cf2d4040889e4043e47eb276db1dfafb2c Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 16:51:32 +0200 Subject: [PATCH 187/332] duplicate calc of r --- lib/gpu/lal_dpd_charged.cu | 4 ---- 1 file changed, 4 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index cf6c79c477..8f25210a83 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -292,8 +292,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; - - numtyp r = ucl_rsqrt(r2inv); numtyp grij = g_ewald * r; numtyp expm2 = ucl_exp(-grij*grij); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); @@ -478,8 +476,6 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; - - numtyp r = ucl_rsqrt(r2inv); numtyp grij = g_ewald * r; numtyp expm2 = ucl_exp(-grij*grij); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); From 43ce6b018adeb8048b285e786b99d851084bfb3d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 01:30:35 -0400 Subject: [PATCH 188/332] update Plumed support for version 2.8.4 and 2.9.1 --- cmake/Modules/Packages/PLUMED.cmake | 4 ++-- lib/plumed/Install.py | 4 +++- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index b1a4f3cc72..562379eb78 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -21,9 +21,9 @@ else() set(PLUMED_CONFIG_OMP "--disable-openmp") endif() -set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.3/plumed-src-2.8.3.tgz" +set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.1/plumed-src-2.9.1.tgz" CACHE STRING "URL for PLUMED tarball") -set(PLUMED_MD5 "76d23cd394eba9e6530316ed1184e219" CACHE STRING "MD5 checksum of PLUMED tarball") +set(PLUMED_MD5 "c3b2d31479c1e9ce211719d40e9efbd7" CACHE STRING "MD5 checksum of PLUMED tarball") mark_as_advanced(PLUMED_URL) mark_as_advanced(PLUMED_MD5) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 4a158cb31f..4713cf9196 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.8.3" +version = "2.9.1" mode = "static" # help message @@ -46,7 +46,9 @@ checksums = { \ '2.8.1' : '6bfe72ebdae63dc38a9ca27d9b0e08f8', \ '2.8.2' : '599092b6a0aa6fff992612537ad98994', \ '2.8.3' : '76d23cd394eba9e6530316ed1184e219', \ + '2.8.4' : '9f59c4f9bda86fe5bef19543c295a981', \ '2.9.0' : '661eabeebee05cf84bbf9dc23d7d5f46', \ + '2.9.1' : 'c3b2d31479c1e9ce211719d40e9efbd7', \ } # parse and process arguments From 5be5a5380142df5ac9fbbbf840b0552558296f48 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 04:10:52 -0400 Subject: [PATCH 189/332] correct documentation for added bond hybrid/kk --- doc/src/Commands_bond.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index fcd725d787..73235cf3c6 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -27,7 +27,7 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid ` + * :doc:`hybrid (k) ` * * * @@ -72,7 +72,7 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid (k) ` + * :doc:`hybrid ` * * * From 69a31b7da79ef42136ecf04e5904d126a084ee61 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 04:12:51 -0400 Subject: [PATCH 190/332] dependent python packages have caught up with changes in sphinx 7.3.7 --- doc/utils/requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index 816d52bf54..5bb8e3911d 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,4 +1,4 @@ -Sphinx >= 5.3.0, <7.3 +Sphinx >= 5.3.0, <8.0 sphinxcontrib-spelling sphinxcontrib-jquery git+https://github.com/akohlmey/sphinx-fortran@parallel-read From 91b9308d4f82109e362cf2f39e4d203f77e84ec8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 07:02:18 -0400 Subject: [PATCH 191/332] initial version of pair style hybrid/molecular --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_hybrid.rst | 42 +++++++++++++++++++++++++++++---------- doc/src/pair_style.rst | 1 + src/neigh_list.cpp | 19 ++++++++++-------- src/neigh_list.h | 1 + src/neigh_request.cpp | 9 +++++++++ src/neigh_request.h | 5 +++++ src/neighbor.cpp | 15 ++++++++++---- src/neighbor.h | 3 ++- src/npair_halffull.h | 12 +++++------ src/npair_skip.cpp | 12 ++++++++--- src/npair_skip.h | 14 +++++++------ src/npair_skip_respa.h | 4 ++-- src/pair_hybrid.cpp | 8 ++++++-- 14 files changed, 103 insertions(+), 44 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..0629afbf08 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -26,6 +26,7 @@ OPT. * :doc:`none ` * :doc:`zero ` * :doc:`hybrid (k) ` + * :doc:`hybrid/molecular ` * :doc:`hybrid/overlay (k) ` * :doc:`hybrid/scaled ` * :doc:`kim ` @@ -34,7 +35,6 @@ OPT. * * * - * * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`aip/water/2dm (t) ` diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index a33991e43e..4108aa6154 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -1,5 +1,6 @@ .. index:: pair_style hybrid .. index:: pair_style hybrid/kk +.. index:: pair_style hybrid/molecular .. index:: pair_style hybrid/overlay .. index:: pair_style hybrid/overlay/kk .. index:: pair_style hybrid/scaled @@ -9,6 +10,9 @@ pair_style hybrid command Accelerator Variants: *hybrid/kk* +pair_style hybrid/molecular command +=================================== + pair_style hybrid/overlay command ================================= @@ -23,6 +27,7 @@ Syntax .. code-block:: LAMMPS pair_style hybrid style1 args style2 args ... + pair_style hybrid/molecular factor1 style1 args factor2 style 2 args pair_style hybrid/overlay style1 args style2 args ... pair_style hybrid/scaled factor1 style1 args factor2 style 2 args ... @@ -47,6 +52,10 @@ Examples pair_coeff * * tersoff Si.tersoff Si pair_coeff * * sw Si.sw Si + pair_style hybrid/molecular lj/cut 2.5 lj/cut 2.5 + pair_coeff * * lj/cut 1 1.0 1.0 + pair_coeff * * lj/cut 2 1.5 1.0 + variable one equal ramp(1.0,0.0) variable two equal 1.0-v_one pair_style hybrid/scaled v_one lj/cut 2.5 v_two morse 2.5 @@ -56,17 +65,26 @@ Examples Description """"""""""" -The *hybrid*, *hybrid/overlay*, and *hybrid/scaled* styles enable the -use of multiple pair styles in one simulation. With the *hybrid* style, -exactly one pair style is assigned to each pair of atom types. With the -*hybrid/overlay* and *hybrid/scaled* styles, one or more pair styles can -be assigned to each pair of atom types. The assignment of pair styles -to type pairs is made via the :doc:`pair_coeff ` command. -The major difference between the *hybrid/overlay* and *hybrid/scaled* -styles is that the *hybrid/scaled* adds a scale factor for each -sub-style contribution to forces, energies and stresses. Because of the -added complexity, the *hybrid/scaled* style has more overhead and thus -may be slower than *hybrid/overlay*. +The *hybrid*, *hybrid/overlay*, *hybrid/molecular*, and *hybrid/scaled* +styles enable the use of multiple pair styles in one simulation. With +the *hybrid* style, exactly one pair style is assigned to each pair of +atom types. With the *hybrid/overlay* and *hybrid/scaled* styles, one +or more pair styles can be assigned to each pair of atom types. With +the hybrid/molecular style, pair styles are assigned to either intra- +or inter-molecular interactions. + +The assignment of pair styles to type pairs is made via the +:doc:`pair_coeff ` command. The major difference between +the *hybrid/overlay* and *hybrid/scaled* styles is that the +*hybrid/scaled* adds a scale factor for each sub-style contribution to +forces, energies and stresses. Because of the added complexity, the +*hybrid/scaled* style has more overhead and thus may be slower than +*hybrid/overlay*. + +The *hybrid/molecular* pair style accepts *only* two sub-styles: the +first is assigned to intra-molecular interactions (i.e. both atoms +have the same molecule ID), the second to inter-molecular interactions +(i.e. interacting atoms have different molecule IDs). Here are two examples of hybrid simulations. The *hybrid* style could be used for a simulation of a metal droplet on a LJ surface. The metal @@ -476,6 +494,8 @@ the same or else LAMMPS will generate an error. Pair style *hybrid/scaled* currently only works for non-accelerated pair styles and pair styles from the OPT package. +Pair style *hybrid/molecular* is not compatible with manybody potentials. + When using pair styles from the GPU package they must not be listed multiple times. LAMMPS will detect this and abort. diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 74dfce6b01..13dd922043 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -108,6 +108,7 @@ accelerated styles exist. * :doc:`none ` - turn off pairwise interactions * :doc:`hybrid ` - multiple styles of pairwise interactions +* :doc:`hybrid/molecular ` - different pair styles for intra- and inter-molecular interactions * :doc:`hybrid/overlay ` - multiple styles of superposed pairwise interactions * :doc:`hybrid/scaled ` - multiple styles of scaled superposed pairwise interactions * :doc:`zero ` - neighbor list but no interactions diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 4bdd58eead..878ee98917 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -148,6 +148,7 @@ void NeighList::post_constructor(NeighRequest *nq) copy = nq->copy; trim = nq->trim; id = nq->id; + molskip = nq->molskip; if (nq->copy) { listcopy = neighbor->lists[nq->copylist]; @@ -157,14 +158,16 @@ void NeighList::post_constructor(NeighRequest *nq) if (nq->skip) { listskip = neighbor->lists[nq->skiplist]; - int ntypes = atom->ntypes; - iskip = new int[ntypes+1]; - memory->create(ijskip,ntypes+1,ntypes+1,"neigh_list:ijskip"); - int i,j; - for (i = 1; i <= ntypes; i++) iskip[i] = nq->iskip[i]; - for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - ijskip[i][j] = nq->ijskip[i][j]; + if (!molskip) { + int ntypes = atom->ntypes; + iskip = new int[ntypes+1]; + memory->create(ijskip,ntypes+1,ntypes+1,"neigh_list:ijskip"); + int i,j; + for (i = 1; i <= ntypes; i++) iskip[i] = nq->iskip[i]; + for (i = 1; i <= ntypes; i++) + for (j = 1; j <= ntypes; j++) + ijskip[i][j] = nq->ijskip[i][j]; + } } if (nq->halffull) diff --git a/src/neigh_list.h b/src/neigh_list.h index 01e9a1c6a7..4c592772ad 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -46,6 +46,7 @@ class NeighList : protected Pointers { int kk2cpu; // 1 if this list is copied from Kokkos to CPU int copymode; // 1 if this is a Kokkos on-device copy int id; // copied from neighbor list request + int molskip; // 1/2 if this is an intra-/inter-molecular skip list // data structs to store neighbor pairs I,J and associated values diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 280b5c54ae..262bc5254f 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -76,6 +76,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp) skip = 0; iskip = nullptr; ijskip = nullptr; + molskip = 0; // only set when command = 1; @@ -183,6 +184,8 @@ int NeighRequest::identical(NeighRequest *other) int NeighRequest::same_skip(NeighRequest *other) { + if (molskip != other->molskip) return 0; + const int ntypes = atom->ntypes; int same = 1; @@ -307,6 +310,12 @@ void NeighRequest::set_skip(int *_iskip, int **_ijskip) ijskip = _ijskip; } +void NeighRequest::set_molskip(int _molskip) +{ + skip = 1; + molskip = _molskip; +} + void NeighRequest::enable_full() { half = 0; diff --git a/src/neigh_request.h b/src/neigh_request.h index fa57922c93..caa9e05ad6 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -29,6 +29,9 @@ class NeighRequest : protected Pointers { friend class NPairSkipTrimIntel; friend class FixIntel; + public: + enum { REGULAR, INTRA, INTER }; + protected: void *requestor; // class that made request int requestor_instance; // instance of that class (only Fix, Compute, Pair) @@ -88,6 +91,7 @@ class NeighRequest : protected Pointers { int skip; // 1 if this list skips atom types from another list int *iskip; // iskip[i] if atoms of type I are not in list int **ijskip; // ijskip[i][j] if pairs of type I,J are not in list + int molskip; // 0 reqular list, 1 keep only intra-molecular entries, 2 keep inter-molecular // command_style only set if command = 1 // allows print_pair_info() to access command name @@ -137,6 +141,7 @@ class NeighRequest : protected Pointers { void set_kokkos_device(int); void set_kokkos_host(int); void set_skip(int *, int **); + void set_molskip(int); void enable_full(); void enable_ghost(); void enable_intel(); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 63d14acb9a..59ddf87698 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1800,10 +1800,17 @@ void Neighbor::print_pairwise_info() else out += fmt::format(", half/full from ({})",rq->halffulllist+1); } else if (rq->skip) { - if (rq->trim) - out += fmt::format(", skip trim from ({})",rq->skiplist+1); - else - out += fmt::format(", skip from ({})",rq->skiplist+1); + if (rq->molskip) { + if (rq->trim) + out += fmt::format(", molskip trim from ({})",rq->skiplist+1); + else + out += fmt::format(", molskip from ({})",rq->skiplist+1); + } else { + if (rq->trim) + out += fmt::format(", skip trim from ({})",rq->skiplist+1); + else + out += fmt::format(", skip from ({})",rq->skiplist+1); + } } out += "\n"; diff --git a/src/neighbor.h b/src/neighbor.h index 8533fe5efa..5e0165b411 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -334,7 +334,8 @@ namespace NeighConst { NP_HALF_FULL = 1 << 23, NP_OFF2ON = 1 << 24, NP_MULTI_OLD = 1 << 25, - NP_TRIM = 1 << 26 + NP_TRIM = 1 << 26, + NP_INTRA = 1 << 27 }; enum { diff --git a/src/npair_halffull.h b/src/npair_halffull.h index 41d2e37dc4..99d734dba7 100644 --- a/src/npair_halffull.h +++ b/src/npair_halffull.h @@ -53,13 +53,13 @@ typedef NPairHalffull<1, 0, 0> NPairHalffullNewton; NPairStyle(halffull/newton/skip, NPairHalffullNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP); + NP_ORTHO | NP_SKIP | NP_INTRA); typedef NPairHalffull<1, 1, 0> NPairHalffullNewtonTri; NPairStyle(halffull/newton/skip/tri, NPairHalffullNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP); + NP_TRI | NP_SKIP | NP_INTRA); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff, @@ -71,7 +71,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/ghost, @@ -83,7 +83,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip/ghost, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_GHOST | NP_TRIM); typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton, @@ -101,13 +101,13 @@ typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton/skip, NPairHalffullTrimNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP | NP_TRIM); + NP_ORTHO | NP_SKIP | NP_INTRA | NP_TRIM); typedef NPairHalffull<1, 1, 1> NPairHalffullTrimNewtonTri; NPairStyle(halffull/trim/newton/tri/skip, NPairHalffullTrimNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP | NP_TRIM); + NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); // clang-format on #else diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 6afb43bc16..91d94edea0 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -17,6 +17,7 @@ #include "error.h" #include "my_page.h" #include "neigh_list.h" +#include "neigh_request.h" using namespace LAMMPS_NS; @@ -41,11 +42,13 @@ void NPairSkipTemp::build(NeighList *list) int *type = atom->type; int nlocal = atom->nlocal; + tagint *molecule = atom->molecule; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; MyPage *ipage = list->ipage; + int molskip = list->molskip; int *ilist_skip = list->listskip->ilist; int *numneigh_skip = list->listskip->numneigh; @@ -71,7 +74,8 @@ void NPairSkipTemp::build(NeighList *list) for (ii = 0; ii < num_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - if (iskip[itype]) continue; + + if (!molskip && iskip[itype]) continue; if (TRIM) { xtmp = x[i][0]; @@ -90,8 +94,10 @@ void NPairSkipTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; - + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; + if (TRIM) { delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; diff --git a/src/npair_skip.h b/src/npair_skip.h index cb0d201555..31c4910c93 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -16,41 +16,43 @@ typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip/ghost, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST); typedef NPairSkipTemp<0> NPairSkipSize; NPairStyle(skip/half/size, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/ghost/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrimSize; NPairStyle(skip/trim/half/size, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); // clang-format on diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index af25e84faf..00d5b7f70b 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -16,14 +16,14 @@ typedef NPairSkipRespaTemp<0> NPairSkipRespa; NPairStyle(skip/half/respa, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipRespaTemp<1> NPairSkipTrimRespa; NPairStyle(skip/trim/half/respa, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index d257973617..c6a1b4695f 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -321,11 +321,12 @@ void PairHybrid::settings(int narg, char **arg) iarg = 0; nstyles = 0; + const std::string mystyle = force->pair_style; while (iarg < narg) { if (utils::strmatch(arg[iarg],"^hybrid")) - error->all(FLERR,"Pair style hybrid cannot have hybrid as a sub-style"); + error->all(FLERR,"Pair style {} cannot have hybrid as a sub-style", mystyle); if (strcmp(arg[iarg],"none") == 0) - error->all(FLERR,"Pair style hybrid cannot have none as a sub-style"); + error->all(FLERR,"Pair style {} cannot have none as a sub-style", mystyle); styles[nstyles] = force->new_pair(arg[iarg],1,dummy); keywords[nstyles] = force->store_style(arg[iarg],0); @@ -345,6 +346,9 @@ void PairHybrid::settings(int narg, char **arg) nstyles++; } + if (utils::strmatch(mystyle,"^hybrid/molecular") && (nstyles != 2)) + error->all(FLERR, "Pair style {} must have exactly two sub-styles", mystyle); + delete[] cutmax_style; cutmax_style = new double[nstyles]; memset(cutmax_style, 0, nstyles*sizeof(double)); From 3f901f2d8e393e7727fd0eea476fcdcd7da8751b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 07:03:14 -0400 Subject: [PATCH 192/332] reset manybody_flag if threebody terms are turned on or off in sw pair style --- src/MANYBODY/pair_sw.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 18b642967c..74d1ae1871 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -250,6 +250,7 @@ void PairSW::settings(int narg, char ** arg) // pair_coeff * * and can enable the single function. one_coeff = skip_threebody_flag ? 0 : 1; single_enable = skip_threebody_flag ? 1 : 0; + manybody_flag = skip_threebody_flag ? 0 : 1; iarg += 2; } else error->all(FLERR, "Illegal pair_style sw keyword: {}", arg[iarg]); } From 117786aa7b44440c977c732839be1fb84b16b012 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 10:30:57 -0400 Subject: [PATCH 193/332] support molskip for r-RESPA neighbor lists --- src/npair_skip_respa.cpp | 17 +++++++++++++---- src/pair_hybrid.cpp | 3 +-- 2 files changed, 14 insertions(+), 6 deletions(-) diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index 4c3dda91eb..211aa6142a 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -18,6 +18,7 @@ #include "error.h" #include "my_page.h" #include "neigh_list.h" +#include "neigh_request.h" using namespace LAMMPS_NS; @@ -39,11 +40,13 @@ void NPairSkipRespaTemp::build(NeighList *list) int *neighptr, *jlist, *neighptr_inner, *neighptr_middle; int *type = atom->type; + tagint *molecule = atom->molecule; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; MyPage *ipage = list->ipage; + int molskip = list->molskip; int *ilist_skip = list->listskip->ilist; int *numneigh_skip = list->listskip->numneigh; @@ -90,7 +93,7 @@ void NPairSkipRespaTemp::build(NeighList *list) for (ii = 0; ii < inum_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; if (TRIM) { xtmp = x[i][0]; @@ -114,7 +117,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; @@ -135,7 +140,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; @@ -157,7 +164,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index c6a1b4695f..09f233a4f6 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -398,8 +398,7 @@ void PairHybrid::flags() for (m = 0; m < nstyles; m++) { if (styles[m]) comm_forward = MAX(comm_forward,styles[m]->comm_forward); if (styles[m]) comm_reverse = MAX(comm_reverse,styles[m]->comm_reverse); - if (styles[m]) comm_reverse_off = MAX(comm_reverse_off, - styles[m]->comm_reverse_off); + if (styles[m]) comm_reverse_off = MAX(comm_reverse_off,styles[m]->comm_reverse_off); } // single_enable = 1 if all sub-styles are set From 5fb1776fa10c5e3fa865defbe6632695a97eacc9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 10:31:37 -0400 Subject: [PATCH 194/332] add implementation of pair style hybrid/molecular --- src/pair_hybrid_molecular.cpp | 162 ++++++++++++++++++++++++++++++++++ src/pair_hybrid_molecular.h | 40 +++++++++ 2 files changed, 202 insertions(+) create mode 100644 src/pair_hybrid_molecular.cpp create mode 100644 src/pair_hybrid_molecular.h diff --git a/src/pair_hybrid_molecular.cpp b/src/pair_hybrid_molecular.cpp new file mode 100644 index 0000000000..3f70896467 --- /dev/null +++ b/src/pair_hybrid_molecular.cpp @@ -0,0 +1,162 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_hybrid_molecular.h" + +#include "atom.h" +#include "error.h" +#include "neigh_request.h" +#include "neighbor.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairHybridMolecular::PairHybridMolecular(LAMMPS *lmp) : PairHybridOverlay(lmp) {} + +/* ---------------------------------------------------------------------- + modify neighbor list requests +------------------------------------------------------------------------- */ + +void PairHybridMolecular::init_style() +{ + if (!atom->molecule_flag) + error->all(FLERR, "Pair style hybrid/molecular requires atom attribute molecule"); + if (manybody_flag) + error->all(FLERR, "Pair style hybrid/molecular is not compatible with manybody potentials"); + + PairHybridOverlay::init_style(); + + // modify neighbor list requests + + bool first = true; + for (auto &request : neighbor->get_pair_requests()) { + if (first) { + request->set_molskip(NeighRequest::INTER); + first = false; + } else { + request->set_molskip(NeighRequest::INTRA); + } + } + born_matrix_enable = 0; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairHybridMolecular::init_one(int i, int j) +{ + // if I,J is not set explicitly: + // perform mixing only if I,I sub-style = J,J sub-style + // plus I,I and J,J need the same number of substyles + + if (setflag[i][j] == 0) { + if (nmap[i][i] != nmap[j][j]) + error->one(FLERR,"All pair coeffs are not set"); + int num = 0; + for (int k = 0; k < nmap[i][i]; ++k) { + for (int l = 0; l < nmap[j][j]; ++l) { + if (map[i][i][k] == map[j][j][l]) { + map[i][j][num] = map[i][i][k]; + ++num; + nmap[i][j] = num; + } + } + } + if (nmap[i][i] != nmap[i][j]) + error->one(FLERR,"All pair coeffs are not set"); + } + nmap[j][i] = nmap[i][j]; + + // call init/mixing for all sub-styles of I,J + // set cutsq in sub-style just as Pair::init() does via call to init_one() + // set cutghost for I,J and J,I just as sub-style does + // sum tail corrections for I,J + // return max cutoff of all sub-styles assigned to I,J + // if no sub-styles assigned to I,J (pair_coeff none), cutmax = 0.0 returned + + double cutmax = 0.0; + cutghost[i][j] = cutghost[j][i] = 0.0; + if (tail_flag) etail_ij = ptail_ij = 0.0; + + for (int k = 0; k < nmap[i][j]; k++) { + map[j][i][k] = map[i][j][k]; + double cut = styles[map[i][j][k]]->init_one(i,j); + if (styles[map[i][j][k]]->did_mix) did_mix = true; + styles[map[i][j][k]]->cutsq[i][j] = styles[map[i][j][k]]->cutsq[j][i] = cut*cut; + if (styles[map[i][j][k]]->ghostneigh) + cutghost[i][j] = cutghost[j][i] = MAX(cutghost[i][j],styles[map[i][j][k]]->cutghost[i][j]); + if (tail_flag) { + etail_ij += styles[map[i][j][k]]->etail_ij; + ptail_ij += styles[map[i][j][k]]->ptail_ij; + } + cutmax = MAX(cutmax,cut); + + int istyle; + for (istyle = 0; istyle < nstyles; istyle++) + if (styles[istyle] == styles[map[i][j][k]]) break; + + if (styles[istyle]->trim_flag) { + + if (cut > cutmax_style[istyle]) { + cutmax_style[istyle] = cut; + + for (auto &request : neighbor->get_pair_requests()) { + if (styles[istyle] == request->get_requestor()) { + request->set_cutoff(cutmax_style[istyle]); + break; + } + } + } + } + } + return cutmax; +} + +/* ---------------------------------------------------------------------- + call sub-style to compute single interaction + error if sub-style does not support single() call + since overlay could have multiple sub-styles, sum results explicitly +------------------------------------------------------------------------- */ + +double PairHybridMolecular::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &fforce) +{ + if (nmap[itype][jtype] == 0) + error->one(FLERR,"Invoked pair single() on sub-style none"); + + double fone; + fforce = 0.0; + double esum = 0.0; + if (nmap[itype][jtype] == 2) { + int m = 0; + if (atom->molecule[i] != atom->molecule[j]) m = 1; + const int mystyle = map[itype][jtype][m]; + if (rsq < styles[mystyle]->cutsq[itype][jtype]) { + if (styles[mystyle]->single_enable == 0) + error->one(FLERR,"Pair hybrid/molecular sub-style {} does not support single() call", + keywords[mystyle]); + + if ((special_lj[mystyle] != nullptr) || (special_coul[mystyle] != nullptr)) + error->one(FLERR,"Pair hybrid/molecular single() calls do not support per sub-style " + "special bond values"); + + esum += styles[mystyle]->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone); + fforce += fone; + } + } + + if (single_extra) copy_svector(itype,jtype); + return esum; +} diff --git a/src/pair_hybrid_molecular.h b/src/pair_hybrid_molecular.h new file mode 100644 index 0000000000..4493de777e --- /dev/null +++ b/src/pair_hybrid_molecular.h @@ -0,0 +1,40 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(hybrid/molecular,PairHybridMolecular); +// clang-format on +#else + +#ifndef LMP_PAIR_HYBRID_MOLECULAR_H +#define LMP_PAIR_HYBRID_MOLECULAR_H + +#include "pair_hybrid_overlay.h" + +namespace LAMMPS_NS { + +class PairHybridMolecular : public PairHybridOverlay { + public: + PairHybridMolecular(class LAMMPS *); + + void init_style() override; + double init_one(int, int) override; + + double single(int, int, int, int, double, double, double, double &) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif From 1f0cd8be2a8062c68d2975b264c00b2af52c6293 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 11:40:34 -0400 Subject: [PATCH 195/332] fix neighbor list request bug --- src/pair_hybrid_molecular.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pair_hybrid_molecular.cpp b/src/pair_hybrid_molecular.cpp index 3f70896467..67b654da61 100644 --- a/src/pair_hybrid_molecular.cpp +++ b/src/pair_hybrid_molecular.cpp @@ -42,10 +42,10 @@ void PairHybridMolecular::init_style() bool first = true; for (auto &request : neighbor->get_pair_requests()) { if (first) { - request->set_molskip(NeighRequest::INTER); + request->set_molskip(NeighRequest::INTRA); first = false; } else { - request->set_molskip(NeighRequest::INTRA); + request->set_molskip(NeighRequest::INTER); } } born_matrix_enable = 0; From f442cb4f6579641f8455a175c1145042c2f1db36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 11:44:35 -0400 Subject: [PATCH 196/332] add unit tests for pair style hybrid/molecular --- .../tests/mol-pair-hybrid_molecular.yaml | 100 +++++++++++++++ .../mol-pair-hybrid_molecular_lj_morse.yaml | 119 ++++++++++++++++++ 2 files changed, 219 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml create mode 100644 unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml diff --git a/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml b/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml new file mode 100644 index 0000000000..6bdf3b679d --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Sun Jun 9 11:41:13 2024 +epsilon: 1e-13 +skip_tests: +prerequisites: ! | + atom full + pair lj/cut + pair hybrid/molecular +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify shift yes +input_file: in.fourmol +pair_style: hybrid/molecular lj/cut 8.0 lj/cut 8.0 +pair_coeff: ! | + 1 1 lj/cut 1 0.02 2.5 + 2 2 lj/cut 1 0.005 1.0 + 2 4 lj/cut 1 0.005 0.5 + 3 3 lj/cut 1 0.02 3.2 + 4 4 lj/cut 1 0.015 3.1 + 5 5 lj/cut 1 0.015 3.1 + 1 1 lj/cut 2 0.02 2.5 + 2 2 lj/cut 2 0.005 1.0 + 2 4 lj/cut 2 0.005 0.5 + 3 3 lj/cut 2 0.02 3.2 + 4 4 lj/cut 2 0.015 3.1 + 5 5 lj/cut 2 0.015 3.1 +extract: ! "" +natoms: 29 +init_vdwl: 749.2470096189497 +init_coul: 0 +init_stress: ! |2- + 2.1793857186503237e+03 2.1988957679770601e+03 4.6653994738862348e+03 -7.5956544622684351e+02 2.4751393539193327e+01 6.6652061873806679e+02 +init_forces: ! |2 + 1 -2.3333390274530565e+01 2.6994567613591136e+02 3.3272827850621587e+02 + 2 1.5828554630423909e+02 1.3025008843536872e+02 -1.8629682358915150e+02 + 3 -1.3528903744071786e+02 -3.8704313350789641e+02 -1.4568978426110147e+02 + 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292400e+00 + 5 -2.5176757267276137e+00 -4.0521510680612876e+00 1.2152704057983799e+01 + 6 -8.3190665562047559e+02 9.6394165349388811e+02 1.1509101492424440e+03 + 7 5.8203416066164465e+01 -3.3609013622052356e+02 -1.7179626006587687e+03 + 8 1.4451392646293456e+02 -1.0927476052490437e+02 3.9990594285329479e+02 + 9 7.9156945283109025e+01 8.5273009784086469e+01 3.5032175698457496e+02 + 10 5.3118875219106917e+02 -6.1040990846582008e+02 -1.8355872692632028e+02 + 11 -2.3530157265571860e+00 -5.9077640075588906e+00 -9.6590723956614433e+00 + 12 1.7527155197359406e+01 1.0633119514682473e+01 -7.9254397903886158e+00 + 13 8.0986409580712841e+00 -3.2098088269317300e+00 -1.4896399871387667e-01 + 14 -3.3852721291218524e+00 6.8636181224987947e-01 -8.7507190862837803e+00 + 15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840623e+00 + 16 4.6326331471561195e+02 -3.3087730492363477e+02 -1.1893030175606582e+03 + 17 -4.5334322060634048e+02 3.1554297967975305e+02 1.2058423415744451e+03 + 18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02 + 19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03 + 20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04 + 21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02 + 22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02 + 23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01 + 24 3.6591423637378952e+01 -2.1181597497621908e+02 1.1218307103182993e+02 + 25 -1.4851496072162067e+02 2.3907129270267117e+01 -1.2485640694398953e+02 + 26 1.1191134671510581e+02 1.8789783424990625e+02 1.2650143102803206e+01 + 27 5.1810412832328005e+01 -2.2705468907750404e+02 9.0849153441059272e+01 + 28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216493e+02 + 29 1.2861063251415737e+02 1.4952718246094852e+02 3.1216040111076957e+01 +run_vdwl: 719.4532389988315 +run_coul: 0 +run_stress: ! |2- + 2.1330157554553725e+03 2.1547730555430494e+03 4.3976512412988704e+03 -7.3873325485023713e+02 4.1743707190785464e+01 6.2788040986774649e+02 +run_forces: ! |2 + 1 -2.0299419744961813e+01 2.6686193379336868e+02 3.2358785871037435e+02 + 2 1.5298617928501707e+02 1.2596516341411086e+02 -1.7961292655320207e+02 + 3 -1.3353630670276331e+02 -3.7923748676909099e+02 -1.4291839777232488e+02 + 4 -7.8374717836014449e+00 2.1276610789788282e+00 -5.5845014473593917e+00 + 5 -2.5014258629959465e+00 -4.0250131424457543e+00 1.2103512372172734e+01 + 6 -8.0681466162480240e+02 9.2165651041424792e+02 1.0270802401119468e+03 + 7 5.5780302775854636e+01 -3.1117544157318952e+02 -1.5746997989226002e+03 + 8 1.3452983973683914e+02 -1.0064660034658647e+02 3.8851792520911863e+02 + 9 7.6746213900459239e+01 8.2501469902247337e+01 3.3944351209160595e+02 + 10 5.2128033526109800e+02 -5.9920098832868109e+02 -1.8126029871233905e+02 + 11 -2.3573118088794365e+00 -5.8616944553482799e+00 -9.6049808813641686e+00 + 12 1.7503975897697526e+01 1.0626930302269722e+01 -8.0603160114673926e+00 + 13 8.0530313324242382e+00 -3.1756495175042607e+00 -1.4618315691984204e-01 + 14 -3.3416065166863160e+00 6.6492606318663194e-01 -8.6345131440736740e+00 + 15 -2.2253843262483208e-01 8.5025661635305205e+00 3.0369735873547175e+00 + 16 4.3476329769010198e+02 -3.1171099668258080e+02 -1.1135222104230593e+03 + 17 -4.2469864617016134e+02 2.9615424659116553e+02 1.1302578406458213e+03 + 18 -1.8849988250623853e-02 -3.3371648038832503e-02 3.0986306282264790e-02 + 19 3.0940278115793517e-04 -2.4634536779368854e-04 1.7433360016754921e-03 + 20 -9.8648131231171901e-04 -1.0112587092668940e-03 3.6932949186791977e-04 + 21 -7.0490777148272102e+01 -7.9749189729874402e+01 2.2171013458550721e+02 + 22 -1.0638722739944252e+02 -2.5949513934649758e+01 -1.6645597092015180e+02 + 23 1.7686805727889882e+02 1.0571023691370021e+02 -5.5243362166860535e+01 + 24 3.8206035227327128e+01 -2.1022829679057401e+02 1.1260716393332925e+02 + 25 -1.4918888258035886e+02 2.3762162241718102e+01 -1.2549193847418989e+02 + 26 1.1097064525776705e+02 1.8645512086371158e+02 1.2861565481437628e+01 + 27 5.0800867695850577e+01 -2.2296598219372004e+02 8.8607407764830413e+01 + 28 -1.7694198509380672e+02 7.6029979926844575e+01 -1.1950523558040683e+02 + 29 1.2614900659680345e+02 1.4694257504728049e+02 3.0893400701043564e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml b/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml new file mode 100644 index 0000000000..17fb89dc4f --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml @@ -0,0 +1,119 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Sun Jun 9 11:41:13 2024 +epsilon: 1e-13 +skip_tests: +prerequisites: ! | + atom full + pair lj/cut + pair morse + pair hybrid/molecular +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify shift yes +input_file: in.fourmol +pair_style: hybrid/molecular lj/cut 8.0 morse 8.0 +pair_coeff: ! | + 1 1 lj/cut 0.02 2.5 + 1 2 lj/cut 0.01 1.75 + 1 3 lj/cut 0.02 2.85 + 1 4 lj/cut 0.01732050807568877293 2.8 + 1 5 lj/cut 0.01732050807568877293 2.8 + 2 2 lj/cut 0.005 1.0 + 2 3 lj/cut 0.01 2.1 + 2 4 lj/cut 0.005 0.5 + 2 5 lj/cut 0.00866025403784438646 2.05 + 3 3 lj/cut 0.02 3.2 + 3 4 lj/cut 0.01732050807568877293 3.15 + 3 5 lj/cut 0.01732050807568877293 3.15 + 4 4 lj/cut 0.015 3.1 + 4 5 lj/cut 0.015 3.1 + 5 5 lj/cut 0.015 3.1 + 1 1 morse 0.0202798941614106 2.78203488021395 2.725417159299 + 1 2 morse 0.0101167811264648 3.9793050302425 1.90749569018897 + 1 3 morse 0.0202934330695928 2.43948720203264 3.10711749999622 + 1 4 morse 0.0175731334238374 2.48316585521317 3.05258880102438 + 1 5 morse 0.0175731334238374 2.48316585521317 3.05258880102438 + 2 2 morse 0.00503064360487288 6.98433077606902 1.08960295117864 + 2 3 morse 0.0101296013842819 3.31380153807866 2.28919067558352 + 2 4 morse 0.00497405122588691 14.0508902925745 0.544416409093563 + 2 5 morse 0.00877114211614446 3.39491256196178 2.23466262511073 + 3 3 morse 0.0203039874239943 2.17204344301477 3.48881895084762 + 3 4 morse 0.0175825321440736 2.20660439192238 3.43428999287994 + 3 5 morse 0.0175825321440736 2.20660439192238 3.43428999287994 + 4 4 morse 0.0152259201379927 2.24227873774009 3.37976131582396 + 4 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396 + 5 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396 +extract: ! "" +natoms: 29 +init_vdwl: 642.2857035487534 +init_coul: 0 +init_stress: ! |2- + 1.5446101412530770e+03 1.7762864877230827e+03 4.3406629723991382e+03 -2.4168966825090698e+02 -4.2399281241000449e+02 1.0313398732648857e+03 +init_forces: ! |2 + 1 -2.3337658999820331e+01 2.6994849929388920e+02 3.3272731927204762e+02 + 2 1.5828475525620013e+02 1.3025198646645657e+02 -1.8629727921784635e+02 + 3 -1.3530883593401191e+02 -3.8702990176780906e+02 -1.4568955729804821e+02 + 4 -7.8720974048138279e+00 2.1357285334450031e+00 -5.5956697614574145e+00 + 5 -2.5179872246085657e+00 -4.0521698308193113e+00 1.2152426584580066e+01 + 6 -1.0627539753780246e+02 3.7096636535889553e+02 1.6577829288882351e+03 + 7 6.2545311732649182e+01 -3.3857732069504033e+02 -1.7085638850072914e+03 + 8 -5.8544805218664203e+02 4.8619364551174579e+02 -1.1637016110669298e+02 + 9 7.9157108381891348e+01 8.5271268694585373e+01 3.5031950365280102e+02 + 10 5.3119792393751504e+02 -6.1042010285634149e+02 -1.8355328074325874e+02 + 11 -2.3525975498215241e+00 -5.9087312467830966e+00 -9.6592450379633981e+00 + 12 1.7514418718210869e+01 1.0633490551535797e+01 -7.9269392455530774e+00 + 13 8.0989976759274995e+00 -3.2092537736156967e+00 -1.4857368826935238e-01 + 14 -3.3831155658252769e+00 6.8583230320825528e-01 -8.7521044176224088e+00 + 15 -2.0078689909299524e-01 8.4842702953333049e+00 3.0127255727602438e+00 + 16 4.6326713730462569e+02 -3.3088113342819690e+02 -1.1892994362776039e+03 + 17 -4.5333858978430715e+02 3.1553830929611308e+02 1.2058459850635415e+03 + 18 -2.0452760511035117e-02 -3.1643654311568722e-02 2.7038063904994043e-02 + 19 6.7683676563436612e-04 5.5257878746558435e-04 3.4368881128008698e-04 + 20 -7.2687428125721442e-04 -6.4369255876917293e-04 -7.3055429537143658e-05 + 21 -7.1559739956792001e+01 -8.1623086552077027e+01 2.2588907386171752e+02 + 22 -1.0808827580116072e+02 -2.6193999003846525e+01 -1.6957935616989226e+02 + 23 1.7964485683675787e+02 1.0782085824265097e+02 -5.6306005220676077e+01 + 24 3.6592705490564995e+01 -2.1181065162415683e+02 1.1218892889291895e+02 + 25 -1.4851386780240065e+02 2.3908077402265249e+01 -1.2485428291933182e+02 + 26 1.1191162087301427e+02 1.8789805761651786e+02 1.2650515090480996e+01 + 27 5.1805674347396028e+01 -2.2705907095144718e+02 9.0852216146745278e+01 + 28 -1.8041330407833553e+02 7.7533936594765862e+01 -1.2206953762508090e+02 + 29 1.2861029896870866e+02 1.4952683033680830e+02 3.1216382013473979e+01 +run_vdwl: 612.532027437114 +run_coul: 0 +run_stress: ! |2- + 1.5079612443981077e+03 1.7300922919292559e+03 4.0645404509935297e+03 -2.2501656863720930e+02 -3.8440649220519191e+02 9.6872117407090468e+02 +run_forces: ! |2 + 1 -2.0303664163328520e+01 2.6686344032747223e+02 3.2358595259116754e+02 + 2 1.5298537986232245e+02 1.2596704781215615e+02 -1.7961336269199933e+02 + 3 -1.3340899705451542e+02 -3.7937983996408559e+02 -1.4304731523709151e+02 + 4 -7.8384621494638589e+00 2.1283385602122546e+00 -5.5847156581558837e+00 + 5 -2.5017213737297879e+00 -4.0250398342732856e+00 1.2103221315331954e+01 + 6 -1.0069389067343234e+02 3.4070704568948952e+02 1.4995989516904360e+03 + 7 5.6637967265264535e+01 -3.0800622792471370e+02 -1.5506690902144287e+03 + 8 -5.6211472712331181e+02 4.6807109251305587e+02 -1.0712697415342610e+02 + 9 7.6069407842570087e+01 8.0619386602314336e+01 3.3418245682682038e+02 + 10 5.1153094792744940e+02 -5.8811350830044319e+02 -1.7678443640175220e+02 + 11 -2.3568347685072353e+00 -5.8621926046697821e+00 -9.6044928327397194e+00 + 12 1.7464493846680174e+01 1.0623724119993449e+01 -8.0428896399820058e+00 + 13 8.0533880511151636e+00 -3.1750913604087598e+00 -1.4579751155151741e-01 + 14 -3.3394709175794697e+00 6.6440083564233665e-01 -8.6358918170724337e+00 + 15 -2.1889102849274136e-01 8.5021207266300767e+00 3.0365920030191385e+00 + 16 4.3476429812120438e+02 -3.1171100998816553e+02 -1.1135203700101538e+03 + 17 -4.2469867717957146e+02 2.9615706504039451e+02 1.1302529422580635e+03 + 18 -2.0438484585882859e-02 -3.1629705308846789e-02 2.7018991453856001e-02 + 19 6.6852492737214141e-04 5.4625495751892833e-04 3.4152455215868423e-04 + 20 -7.1620896561888831e-04 -6.3500663583982407e-04 -7.1700429767679216e-05 + 21 -7.0484355349417541e+01 -7.9756579011007801e+01 2.2170349595393003e+02 + 22 -1.0638710558378827e+02 -2.5949713015442118e+01 -1.6645620880910886e+02 + 23 1.7686828769914484e+02 1.0571007956441812e+02 -5.5243556600722584e+01 + 24 3.8207315780355771e+01 -2.1022299522635379e+02 1.1261302962088173e+02 + 25 -1.4918780612527124e+02 2.3763111781582175e+01 -1.2548982817638399e+02 + 26 1.1097093258138914e+02 1.8645536456663984e+02 1.2861936841695268e+01 + 27 5.0796145560529055e+01 -2.2297034959629724e+02 8.8610475497234873e+01 + 28 -1.7694213444502824e+02 7.6029840540845129e+01 -1.1950515191029582e+02 + 29 1.2614865956603674e+02 1.4694220660200173e+02 3.0893738250707873e+01 +... From 325350dce48032590620f5679072e9fa8ad6c07b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 12:03:40 -0400 Subject: [PATCH 197/332] small tweaks --- src/OPENMP/npair_skip_omp.h | 26 ++++++++++++++------------ src/neigh_request.cpp | 2 +- src/neighbor.cpp | 1 + src/npair_skip.cpp | 4 ++-- 4 files changed, 18 insertions(+), 15 deletions(-) diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index 937304ad3f..fe25174f5e 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -19,71 +19,73 @@ NPairStyle(skip/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); NPairStyle(skip/trim/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/respa/omp, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/size/omp, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/omp, NPairSkipTrimSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/oneside/omp, NPairSkipTrimSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/ghost/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST); // clang-format off diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 262bc5254f..77e71c6860 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -76,7 +76,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp) skip = 0; iskip = nullptr; ijskip = nullptr; - molskip = 0; + molskip = REGULAR; // only set when command = 1; diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 59ddf87698..24c83d92fd 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2170,6 +2170,7 @@ int Neighbor::choose_pair(NeighRequest *rq) if (!rq->ssa != !(mask & NP_SSA)) continue; if (!rq->skip != !(mask & NP_SKIP)) continue; + if (!(rq->molskip > NeighRequest::REGULAR) != !(mask & NP_INTRA)) continue; if (!rq->trim != !(mask & NP_TRIM)) continue; diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 91d94edea0..75802567b7 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -74,7 +74,7 @@ void NPairSkipTemp::build(NeighList *list) for (ii = 0; ii < num_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - + if (!molskip && iskip[itype]) continue; if (TRIM) { @@ -97,7 +97,7 @@ void NPairSkipTemp::build(NeighList *list) if (!molskip && ijskip[itype][type[j]]) continue; if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; - + if (TRIM) { delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; From e0c2009525f5dea4eb7ecc84e033b4d812b377c0 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Mon, 10 Jun 2024 11:33:58 +0200 Subject: [PATCH 198/332] update conditions, comments, better eflag handle --- lib/gpu/lal_dpd_charged.cu | 9 ++++--- src/DPD-BASIC/pair_dpd_charged.cpp | 39 +++++++++++++++--------------- src/GPU/pair_dpd_charged_gpu.cpp | 34 +++++++++++++------------- 3 files changed, 41 insertions(+), 41 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 8f25210a83..c96626d444 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -425,7 +425,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, int mtype=itype+jx.w; - // cutsq[mtype].x -> global squared cutoff + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq if (rsq (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); - e_coul += e; + numtyp e_sf = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e_sf -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e_sf; } } // if cut_coulsq diff --git a/src/DPD-BASIC/pair_dpd_charged.cpp b/src/DPD-BASIC/pair_dpd_charged.cpp index 6468e75280..0c73b71c1a 100644 --- a/src/DPD-BASIC/pair_dpd_charged.cpp +++ b/src/DPD-BASIC/pair_dpd_charged.cpp @@ -85,11 +85,9 @@ void PairDPDCharged::compute(int eflag, int vflag) double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; int *ilist,*jlist,*numneigh,**firstneigh; double slater_term; - - evdwl = 0.0; + evdwl = ecoul = 0.0; ev_init(eflag,vflag); - ecoul = 0.0; double **x = atom->x; double **v = atom->v; @@ -140,9 +138,10 @@ void PairDPDCharged::compute(int eflag, int vflag) // forces if below maximum cutoff if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems + if (evflag) evdwl = ecoul = 0.0; + // apply DPD force if distance below DPD cutoff - if (rsq < cut_dpdsq[itype][jtype]) { + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON) { rinv = 1.0/r; delvx = vxtmp - v[j][0]; delvy = vytmp - v[j][1]; @@ -161,11 +160,18 @@ void PairDPDCharged::compute(int eflag, int vflag) forcedpd *= factor_dpd; forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; forcedpd *= rinv; + + if (eflag) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + } else forcedpd = 0.0; // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; grij = g_ewald * r; expm2 = exp(-grij*grij); @@ -175,7 +181,13 @@ void PairDPDCharged::compute(int eflag, int vflag) prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); - forcecoul *= r2inv; + forcecoul *= r2inv; + + if (eflag) { + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } + } else forcecoul = 0.0; fpair = forcedpd + forcecoul; @@ -189,19 +201,6 @@ void PairDPDCharged::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - // tallies global or per-atom energy and virial only if needed - if (eflag) { - if (rsq < cut_dpdsq[itype][jtype]) { - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; - evdwl *= factor_dpd; - } else evdwl = 0.0; - - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ - ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); - if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); - } else ecoul = 0.0; - } if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,ecoul,fpair,delx,dely,delz); diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index af4cbefe38..c3a48d6657 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -399,9 +399,9 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag // forces if below maximum cutoff if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems + if (evflag) evdwl = ecoul = 0.0; // apply DPD force if distance below DPD cutoff - if (rsq < cut_dpdsq[itype][jtype]) { + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON ) { rinv = 1.0 / r; delvx = vxtmp - v[j][0]; delvy = vytmp - v[j][1]; @@ -426,11 +426,18 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag forcedpd *= factor_dpd; forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; forcedpd *= rinv; + + if (eflag) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + } else forcedpd = 0.0; // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; grij = g_ewald * r; expm2 = exp(-grij*grij); @@ -440,7 +447,13 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); - forcecoul *= r2inv; + forcecoul *= r2inv; + + if (eflag) { + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } + } else forcecoul = 0.0; fpair = forcedpd + forcecoul; @@ -449,19 +462,6 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag f[i][1] += dely * fpair; f[i][2] += delz * fpair; - if (eflag) { - if (rsq < cut_dpdsq[itype][jtype]) { - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; - evdwl *= factor_dpd; - } else evdwl = 0.0; - - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ - ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); - if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); - } else ecoul = 0.0; - } - if (evflag) ev_tally_full(i, evdwl, ecoul, fpair, delx, dely, delz); } } From 1ec24db123da74de0f21417896184a17c3cc9b9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 06:46:22 -0400 Subject: [PATCH 199/332] remove redundant and problem causing NP_INTRA flag --- src/OPENMP/npair_skip_omp.h | 24 ++++++++++++------------ src/neighbor.cpp | 1 - src/neighbor.h | 3 +-- src/npair_halffull.h | 12 ++++++------ src/npair_skip.h | 12 ++++++------ src/npair_skip_respa.h | 4 ++-- 6 files changed, 27 insertions(+), 29 deletions(-) diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index fe25174f5e..cdacad3742 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -19,73 +19,73 @@ NPairStyle(skip/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); NPairStyle(skip/trim/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/respa/omp, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/size/omp, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/omp, NPairSkipTrimSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/oneside/omp, NPairSkipTrimSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/ghost/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST); // clang-format off diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 24c83d92fd..59ddf87698 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2170,7 +2170,6 @@ int Neighbor::choose_pair(NeighRequest *rq) if (!rq->ssa != !(mask & NP_SSA)) continue; if (!rq->skip != !(mask & NP_SKIP)) continue; - if (!(rq->molskip > NeighRequest::REGULAR) != !(mask & NP_INTRA)) continue; if (!rq->trim != !(mask & NP_TRIM)) continue; diff --git a/src/neighbor.h b/src/neighbor.h index 5e0165b411..8533fe5efa 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -334,8 +334,7 @@ namespace NeighConst { NP_HALF_FULL = 1 << 23, NP_OFF2ON = 1 << 24, NP_MULTI_OLD = 1 << 25, - NP_TRIM = 1 << 26, - NP_INTRA = 1 << 27 + NP_TRIM = 1 << 26 }; enum { diff --git a/src/npair_halffull.h b/src/npair_halffull.h index 99d734dba7..41d2e37dc4 100644 --- a/src/npair_halffull.h +++ b/src/npair_halffull.h @@ -53,13 +53,13 @@ typedef NPairHalffull<1, 0, 0> NPairHalffullNewton; NPairStyle(halffull/newton/skip, NPairHalffullNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP | NP_INTRA); + NP_ORTHO | NP_SKIP); typedef NPairHalffull<1, 1, 0> NPairHalffullNewtonTri; NPairStyle(halffull/newton/skip/tri, NPairHalffullNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP | NP_INTRA); + NP_TRI | NP_SKIP); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff, @@ -71,7 +71,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/ghost, @@ -83,7 +83,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip/ghost, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_GHOST | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM); typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton, @@ -101,13 +101,13 @@ typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton/skip, NPairHalffullTrimNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP | NP_INTRA | NP_TRIM); + NP_ORTHO | NP_SKIP | NP_TRIM); typedef NPairHalffull<1, 1, 1> NPairHalffullTrimNewtonTri; NPairStyle(halffull/trim/newton/tri/skip, NPairHalffullTrimNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); + NP_TRI | NP_SKIP | NP_TRIM); // clang-format on #else diff --git a/src/npair_skip.h b/src/npair_skip.h index 31c4910c93..72e86d3a3e 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -16,42 +16,42 @@ typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip/ghost, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST); typedef NPairSkipTemp<0> NPairSkipSize; NPairStyle(skip/half/size, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/ghost/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrimSize; NPairStyle(skip/trim/half/size, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index 00d5b7f70b..af25e84faf 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -16,14 +16,14 @@ typedef NPairSkipRespaTemp<0> NPairSkipRespa; NPairStyle(skip/half/respa, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipRespaTemp<1> NPairSkipTrimRespa; NPairStyle(skip/trim/half/respa, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); From 5f85112102487b2c62cd56d8173858f90f8cc548 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 07:16:02 -0400 Subject: [PATCH 200/332] fix hybrid sub-style detection for OPENMP package --- src/OPENMP/fix_omp.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp index f7828f43ee..58051d5fa0 100644 --- a/src/OPENMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -229,7 +229,9 @@ void FixOMP::init() check_hybrid = 0; \ if (force->name) { \ if ( (strcmp(force->name ## _style,"hybrid") == 0) || \ - (strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \ + (strcmp(force->name ## _style,"hybrid/overlay") == 0) || \ + (strcmp(force->name ## _style,"hybrid/scaled") == 0) || \ + (strcmp(force->name ## _style,"hybrid/molecular") == 0) ) \ check_hybrid=1; \ if (force->name->suffix_flag & Suffix::OMP) { \ last_force_name = (const char *) #name; \ From 2a7f0fb863786223341f4a3bc9375a6126d8d0f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 07:16:24 -0400 Subject: [PATCH 201/332] update intel pair list support for molskip flag --- src/INTEL/npair_skip_intel.cpp | 22 ++++++++++++++++++---- 1 file changed, 18 insertions(+), 4 deletions(-) diff --git a/src/INTEL/npair_skip_intel.cpp b/src/INTEL/npair_skip_intel.cpp index 3596237746..9353a6f520 100644 --- a/src/INTEL/npair_skip_intel.cpp +++ b/src/INTEL/npair_skip_intel.cpp @@ -74,9 +74,13 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int nlocal = atom->nlocal; const int e_nall = nlocal + atom->nghost; const int * _noalias const type = atom->type; + const tagint * _noalias const molecule = atom->molecule; + int * _noalias const ilist = list->ilist; int * _noalias const numneigh = list->numneigh; int ** _noalias const firstneigh = (int ** const)list->firstneigh; // NOLINT + const int molskip = list->molskip; + const int * _noalias const ilist_skip = list->listskip->ilist; const int * _noalias const numneigh_skip = list->listskip->numneigh; const int ** _noalias const firstneigh_skip = (const int ** const)list->listskip->firstneigh; // NOLINT @@ -110,7 +114,7 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int ii = ifrom; ii < ito; ii++) { const int i = ilist_skip[ii]; const int itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; int n = 0; int *neighptr = ipage.vget(); @@ -142,7 +146,11 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int jj = 0; jj < jnum; jj++) { const int joriginal = jlist[jj]; const int j = joriginal & NEIGHMASK; - if (!ijskip[itype][type[j]]) neighptr[n++] = joriginal; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; + + neighptr[n++] = joriginal; } } @@ -269,9 +277,13 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int e_nall = nlocal + atom->nghost; const ATOM_T * _noalias const x = buffers->get_x(); const int * _noalias const type = atom->type; + const tagint * _noalias const molecule = atom->molecule; + int * _noalias const ilist = list->ilist; int * _noalias const numneigh = list->numneigh; int ** _noalias const firstneigh = (int ** const)list->firstneigh; // NOLINT + const int molskip = list->molskip; + const int * _noalias const ilist_skip = list->listskip->ilist; const int * _noalias const numneigh_skip = list->listskip->numneigh; const int ** _noalias const firstneigh_skip = (const int ** const)list->listskip->firstneigh; // NOLINT @@ -306,7 +318,7 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int ii = ifrom; ii < ito; ii++) { const int i = ilist_skip[ii]; const int itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; const flt_t xtmp = x[i].x; const flt_t ytmp = x[i].y; @@ -370,7 +382,9 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int j = joriginal & NEIGHMASK; int addme = 1; - if (ijskip[itype][type[j]]) addme = 0; + if (!molskip && ijskip[itype][type[j]]) addme = 0; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) addme = 0; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) addme = 0; // trim to shorter cutoff From fa8f73689e3fc4c4d857e3bd3c72b8f02f2af40d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 07:33:17 -0400 Subject: [PATCH 202/332] add /omp aliases to hybrid pair styles for consistency and added tests without the aliases, the introspection check lead to skipping suitable tests --- doc/src/Commands_pair.rst | 8 ++++---- doc/src/pair_hybrid.rst | 12 ++++++++++-- src/OPENMP/fix_omp.cpp | 6 +++++- src/pair_hybrid.h | 1 + src/pair_hybrid_molecular.h | 1 + src/pair_hybrid_overlay.h | 1 + src/pair_hybrid_scaled.h | 1 + 7 files changed, 23 insertions(+), 7 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 0629afbf08..4ad6cc8f23 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -25,10 +25,10 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid (k) ` - * :doc:`hybrid/molecular ` - * :doc:`hybrid/overlay (k) ` - * :doc:`hybrid/scaled ` + * :doc:`hybrid (ko) ` + * :doc:`hybrid/molecular (o) ` + * :doc:`hybrid/overlay (ko) ` + * :doc:`hybrid/scaled (o) ` * :doc:`kim ` * :doc:`list ` * :doc:`tracker ` diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index 4108aa6154..634717f8a8 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -1,26 +1,34 @@ .. index:: pair_style hybrid .. index:: pair_style hybrid/kk +.. index:: pair_style hybrid/omp .. index:: pair_style hybrid/molecular +.. index:: pair_style hybrid/molecular/omp .. index:: pair_style hybrid/overlay +.. index:: pair_style hybrid/overlay/omp .. index:: pair_style hybrid/overlay/kk .. index:: pair_style hybrid/scaled +.. index:: pair_style hybrid/scaled/omp pair_style hybrid command ========================= -Accelerator Variants: *hybrid/kk* +Accelerator Variants: *hybrid/kk*, *hybrid/omp* pair_style hybrid/molecular command =================================== +Accelerator Variant: *hybrid/molecular/omp* + pair_style hybrid/overlay command ================================= -Accelerator Variants: *hybrid/overlay/kk* +Accelerator Variants: *hybrid/overlay/kk*, *hybrid/overlay/omp* pair_style hybrid/scaled command ================================== +Accelerator Variant: *hybrid/scaled/omp* + Syntax """""" diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp index 58051d5fa0..59f0e9d534 100644 --- a/src/OPENMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -231,7 +231,11 @@ void FixOMP::init() if ( (strcmp(force->name ## _style,"hybrid") == 0) || \ (strcmp(force->name ## _style,"hybrid/overlay") == 0) || \ (strcmp(force->name ## _style,"hybrid/scaled") == 0) || \ - (strcmp(force->name ## _style,"hybrid/molecular") == 0) ) \ + (strcmp(force->name ## _style,"hybrid/molecular") == 0) || \ + (strcmp(force->name ## _style,"hybrid/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/overlay/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/scaled/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/molecular/omp") == 0) ) \ check_hybrid=1; \ if (force->name->suffix_flag & Suffix::OMP) { \ last_force_name = (const char *) #name; \ diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index d3a7693f9b..b59cc82cb4 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid,PairHybrid); +PairStyle(hybrid/omp,PairHybrid); // clang-format on #else diff --git a/src/pair_hybrid_molecular.h b/src/pair_hybrid_molecular.h index 4493de777e..92f8bdc198 100644 --- a/src/pair_hybrid_molecular.h +++ b/src/pair_hybrid_molecular.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/molecular,PairHybridMolecular); +PairStyle(hybrid/molecular/omp,PairHybridMolecular); // clang-format on #else diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index ea0babbde5..f0e85b859f 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/overlay,PairHybridOverlay); +PairStyle(hybrid/overlay/omp,PairHybridOverlay); // clang-format on #else diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index 64fd938822..2af5b61f8d 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/scaled,PairHybridScaled); +PairStyle(hybrid/scaled/omp,PairHybridScaled); // clang-format on #else From 77c04d382779281373858f4b805a60349022d6ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 09:15:14 -0400 Subject: [PATCH 203/332] cosmetic changes --- cmake/Modules/Packages/PLUMED.cmake | 2 ++ src/PLUMED/fix_plumed.cpp | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 9a2d0413cb..294c5590ad 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -1,6 +1,8 @@ # Plumed2 support for PLUMED package +# for supporting multiple concurrent plumed2 installations for debugging and testing set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library") +mark_as_advanced(PLUMED_SUFFIX) if(BUILD_MPI) set(PLUMED_CONFIG_MPI "--enable-mpi") diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 4541fe3db6..2bf56acbbf 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -79,7 +79,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("getApiVersion",&api_version); if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " - "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x 2.9.x are tested and supported."); + "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported."); #if !defined(MPI_STUBS) // If the -partition option is activated then enable From 567ba1f43752006c35e1f05828a3eacfc2ba1881 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 10 Jun 2024 19:37:35 +0200 Subject: [PATCH 204/332] improve R value for SI units --- tools/fep/fep.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 0ce1927d73..cdcf3f10c6 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -15,7 +15,7 @@ def compute_fep(): args = parser.parse_args() - r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.314} + r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.31446} if args.units in r_value: rt = r_value[args.units] * args.Temperature From d61c94c0f3634fd6cc68fb1fdcd41f45fa25bf61 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 14:14:36 -0400 Subject: [PATCH 205/332] move group2ndx and ndx2group to new EXTRA-COMMAND package. update docs. --- cmake/CMakeLists.txt | 1 + cmake/presets/all_off.cmake | 1 + cmake/presets/all_on.cmake | 1 + cmake/presets/mingw-cross.cmake | 1 + cmake/presets/most.cmake | 1 + cmake/presets/windows.cmake | 1 + doc/src/Packages_details.rst | 17 +++++++++++++++++ doc/src/Packages_list.rst | 5 +++++ doc/src/group2ndx.rst | 7 ++++--- src/{COLVARS => EXTRA-COMMAND}/group_ndx.cpp | 0 src/{COLVARS => EXTRA-COMMAND}/group_ndx.h | 0 src/{COLVARS => EXTRA-COMMAND}/ndx_group.cpp | 0 src/{COLVARS => EXTRA-COMMAND}/ndx_group.h | 0 src/Makefile | 2 ++ 14 files changed, 34 insertions(+), 3 deletions(-) rename src/{COLVARS => EXTRA-COMMAND}/group_ndx.cpp (100%) rename src/{COLVARS => EXTRA-COMMAND}/group_ndx.h (100%) rename src/{COLVARS => EXTRA-COMMAND}/ndx_group.cpp (100%) rename src/{COLVARS => EXTRA-COMMAND}/ndx_group.h (100%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f87c92396f..6421f5356f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -256,6 +256,7 @@ set(STANDARD_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index e078879f70..50a0bf846c 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -28,6 +28,7 @@ set(ALL_PACKAGES DRUDE ELECTRODE EFF + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 3f44a863f7..52a2a3a753 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -30,6 +30,7 @@ set(ALL_PACKAGES DRUDE ELECTRODE EFF + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index f3565668b2..49e81868ae 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -24,6 +24,7 @@ set(WIN_PACKAGES DRUDE ELECTRODE EFF + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 2356e24764..c539ea1d3d 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -26,6 +26,7 @@ set(ALL_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 9655134e7f..360f26cb90 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -22,6 +22,7 @@ set(WIN_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..d96d73bcce 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -52,6 +52,7 @@ page gives those details. * :ref:`DRUDE ` * :ref:`EFF ` * :ref:`ELECTRODE ` + * :ref:`EXTRA-COMMAND ` * :ref:`EXTRA-COMPUTE ` * :ref:`EXTRA-DUMP ` * :ref:`EXTRA-FIX ` @@ -886,6 +887,22 @@ This package has :ref:`specific installation instructions ` on the ---------- +.. _PKG-EXTRA-COMMAND: + +EXTRA-COMMAND package +--------------------- + +**Contents:** + +Additional compute styles that are less commonly used. + +**Supporting info:** + +* src/EXTRA-COMMAND: filenames -> commands +* :doc:`general commands ` + +---------- + .. _PKG-EXTRA-COMPUTE: EXTRA-COMPUTE package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index c0a1164513..34d6aff393 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -158,6 +158,11 @@ whether an extra library is needed to build and use the package: - :doc:`fix electrode/conp ` - PACKAGES/electrode - no + * - :ref:`EXTRA-COMMAND ` + - additional command styles + - :doc:`general commands ` + - n/a + - no * - :ref:`EXTRA-COMPUTE ` - additional compute styles - :doc:`compute ` diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst index 077f88e3e8..8c28d43aa0 100644 --- a/doc/src/group2ndx.rst +++ b/doc/src/group2ndx.rst @@ -55,11 +55,12 @@ from the index file and restored. Restrictions """""""""""" -This command requires that atoms have atom IDs, since this is the +These commands require that atoms have atom IDs, since this is the information that is written to the index file. -These commands are part of the COLVARS package. They are only -enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These commands are part of the EXTRA-COMMAND package. They are only +enabled if LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/src/COLVARS/group_ndx.cpp b/src/EXTRA-COMMAND/group_ndx.cpp similarity index 100% rename from src/COLVARS/group_ndx.cpp rename to src/EXTRA-COMMAND/group_ndx.cpp diff --git a/src/COLVARS/group_ndx.h b/src/EXTRA-COMMAND/group_ndx.h similarity index 100% rename from src/COLVARS/group_ndx.h rename to src/EXTRA-COMMAND/group_ndx.h diff --git a/src/COLVARS/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp similarity index 100% rename from src/COLVARS/ndx_group.cpp rename to src/EXTRA-COMMAND/ndx_group.cpp diff --git a/src/COLVARS/ndx_group.h b/src/EXTRA-COMMAND/ndx_group.h similarity index 100% rename from src/COLVARS/ndx_group.h rename to src/EXTRA-COMMAND/ndx_group.h diff --git a/src/Makefile b/src/Makefile index b9f1bcbdef..b56631a46a 100644 --- a/src/Makefile +++ b/src/Makefile @@ -74,6 +74,7 @@ PACKAGE = \ dpd-smooth \ drude \ eff \ + extra-command \ extra-compute \ extra-dump \ extra-fix \ @@ -167,6 +168,7 @@ PACKMOST = \ dpd-smooth \ drude \ eff \ + extra-command \ extra-compute \ extra-dump \ extra-fix \ From 09bea938c5ef4361c63ce3a5604979674f0ebd57 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 14:26:32 -0400 Subject: [PATCH 206/332] fix copy-n-paste error --- doc/src/Packages_details.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index d96d73bcce..d13925f5d0 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -894,7 +894,7 @@ EXTRA-COMMAND package **Contents:** -Additional compute styles that are less commonly used. +Additional command styles that are less commonly used. **Supporting info:** From e0228d1f15bb9c7123ac6b0cdf81d2a3569c3d08 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 13:16:34 -0600 Subject: [PATCH 207/332] Bond history compatability delete atoms --- src/delete_atoms.cpp | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 6e14964a35..6f887a33e6 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -22,6 +22,7 @@ #include "comm.h" #include "domain.h" #include "error.h" +#include "fix_bond_history.h" #include "force.h" #include "group.h" #include "input.h" @@ -754,6 +755,10 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) int nlocal = daptr->atom->nlocal; + // find instances of bond history to delete data + auto histories = daptr->modify->get_fix_by_style("BOND_HISTORY"); + int n_histories = histories.size(); + // cbuf = list of N deleted atom IDs from other proc, put them in hash hash->clear(); @@ -771,6 +776,11 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) if (hash->find(bond_atom[i][m]) != hash->end()) { bond_type[i][m] = bond_type[i][n - 1]; bond_atom[i][m] = bond_atom[i][n - 1]; + if (n_histories > 0) + for (auto &ihistory: histories) { + dynamic_cast(ihistory)->shift_history(i,m,n-1); + dynamic_cast(ihistory)->delete_history(i,n-1); + } n--; } else m++; From 2d9aad67d0d44ea98bf8b1cef3c6462c9f3a5851 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 15:24:34 -0600 Subject: [PATCH 208/332] Consistent newton checks compute nbond/atom --- src/BPM/compute_nbond_atom.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp index 4f0fc4c3f0..85ef6f3fce 100644 --- a/src/BPM/compute_nbond_atom.cpp +++ b/src/BPM/compute_nbond_atom.cpp @@ -65,14 +65,13 @@ void ComputeNBondAtom::compute_peratom() tagint **bond_atom = atom->bond_atom; int **bond_type = atom->bond_type; - int ntotal = nlocal; - if (force->newton) ntotal += atom->nghost; - // set local nbond array int i, j, k; int *num_bond = atom->num_bond; int newton_bond = force->newton_bond; + int ntotal = nlocal; + if (newton_bond) ntotal += atom->nghost; for (i = 0; i < ntotal; i++) nbond[i] = 0; for (i = 0; i < nlocal; i++) { @@ -88,7 +87,7 @@ void ComputeNBondAtom::compute_peratom() } // communicate ghost nbond between neighbor procs - if (force->newton) comm->reverse_comm(this); + if (newton_bond) comm->reverse_comm(this); // zero nbond of atoms not in group // only do this after comm since ghost contributions must be included From 7bb0da525544be4ebf67b0c9a4493e9adb5eac61 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 16:11:24 -0600 Subject: [PATCH 209/332] Increased checks for broken bonds in bond BPM --- src/BPM/bond_bpm.cpp | 30 ++++++++++++++++++++++------ src/BPM/fix_update_special_bonds.cpp | 2 ++ 2 files changed, 26 insertions(+), 6 deletions(-) diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index 9c2c680cc5..f5ff8ab972 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -352,19 +352,37 @@ void BondBPM::process_broken(int i, int j) { if (!break_flag) error->one(FLERR, "BPM bond broke with break no option"); - if (fix_store_local) { - for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j); - fix_store_local->add_data(output_data, i, j); + int nlocal = atom->nlocal; + if (fix_store_local) { + // If newton off, bond can break on two procs so only record if proc owns lower tag + // (BPM bond styles should sort so i -> atom with lower tag) + if (force->newton_bond || (i < nlocal)) { + for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j); + fix_store_local->add_data(output_data, i, j); + } } - if (fix_update_special_bonds) fix_update_special_bonds->add_broken_bond(i, j); + if (fix_update_special_bonds) { + // If one atom is a ghost, ensure that this processor does not own two copies of the bond + // i.e. if the domain is periodic and 1 processor thick + // If the processor owns both, only break if atom with lower tag is local + // (BPM bond styles should sort so i -> atom with lower tag) + int check = 1; + tagint *tag = atom->tag; + if ((i >= nlocal) || (j >= nlocal)) { + int imap = atom->map(tag[i]); + int jmap = atom->map(tag[j]); + if (imap < nlocal && jmap < nlocal) + if (i >= nlocal) check = 0; + } + if (check) fix_update_special_bonds->add_broken_bond(i, j); + } // Manually search and remove from atom arrays // need to remove in case special bonds arrays rebuilt - int m, n; - int nlocal = atom->nlocal; + int m, n; tagint *tag = atom->tag; tagint **bond_atom = atom->bond_atom; int **bond_type = atom->bond_type; diff --git a/src/BPM/fix_update_special_bonds.cpp b/src/BPM/fix_update_special_bonds.cpp index cdc72ee987..1b408d6d4b 100644 --- a/src/BPM/fix_update_special_bonds.cpp +++ b/src/BPM/fix_update_special_bonds.cpp @@ -100,6 +100,7 @@ void FixUpdateSpecialBonds::pre_exchange() n1 = nspecial[i][0]; for (m = 0; m < n1; m++) if (slist[m] == tagj) break; + if (m == n1) error->one(FLERR, "Special bond {} {} not found", tagi, tagj); for (; m < n1 - 1; m++) slist[m] = slist[m + 1]; nspecial[i][0]--; nspecial[i][1] = nspecial[i][2] = nspecial[i][0]; @@ -110,6 +111,7 @@ void FixUpdateSpecialBonds::pre_exchange() n1 = nspecial[j][0]; for (m = 0; m < n1; m++) if (slist[m] == tagi) break; + if (m == n1) error->one(FLERR, "Special bond {} {} not found", tagi, tagj); for (; m < n1 - 1; m++) slist[m] = slist[m + 1]; nspecial[j][0]--; nspecial[j][1] = nspecial[j][2] = nspecial[j][0]; From c1903186496fa66007f9e460891bece4ca88943b Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 16:53:10 -0600 Subject: [PATCH 210/332] Small doc page clarifications --- doc/src/fix_deform.rst | 2 ++ doc/src/fix_wall_gran.rst | 11 +++++++++++ doc/src/pair_granular.rst | 27 ++++++++++++++------------- 3 files changed, 27 insertions(+), 13 deletions(-) diff --git a/doc/src/fix_deform.rst b/doc/src/fix_deform.rst index 9146b987c8..2c76463369 100644 --- a/doc/src/fix_deform.rst +++ b/doc/src/fix_deform.rst @@ -64,6 +64,8 @@ Syntax effectively an engineering shear strain rate *erate* value = R R = engineering shear strain rate (1/time units) + *erate/rescale* value = R (ONLY available in :doc:`fix deform/pressure ` command) + R = engineering shear strain rate (1/time units) *trate* value = R R = true shear strain rate (1/time units) *wiggle* values = A Tp diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index f6465d1159..0020de2b02 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -115,6 +115,17 @@ friction and twisting friction supported by the :doc:`pair_style granular `. +.. note:: + When *fstyle* *granular* is specified, the associated *fstyle_params* are taken as + those for a wall–particle interaction. For example, for the hertz/material normal + contact model with :math:`E = 960` and :math:`\nu= 0.2`, the effective Young’s + modulus for a wall–particle interaction is computed as :math:`E_{eff} = \frac{960} + {2(1-0.2^2)} = 500`. Any pair coefficients defined by :doc:`pair_style granular + ` are not taken into consideration. To model different + wall–particle interactions for particles of different material types, the user may + define multiple fix wall/gran commands operating on separate groups (e.g. based + on particle type) each with a different wall–particle effective Young's modulus. + Note that you can choose a different force styles and/or different values for the wall/particle coefficients than for particle/particle interactions. E.g. if you wish to model the wall as a different diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index bc469412d9..72f85bb599 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -111,7 +111,7 @@ For the *hertz* model, the normal component of force is given by: \mathbf{F}_{ne, Hertz} = k_n R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} -Here, :math:`R_{eff} = \frac{R_i R_j}{R_i + R_j}` is the effective +Here, :math:`R_{eff} = R = \frac{R_i R_j}{R_i + R_j}` is the effective radius, denoted for simplicity as *R* from here on. For *hertz*, the units of the spring constant :math:`k_n` are *force*\ /\ *length*\ \^2, or equivalently *pressure*\ . @@ -120,13 +120,14 @@ For the *hertz/material* model, the force is given by: .. math:: - \mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} + \mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R^{1/2}\delta_{ij}^{3/2} \mathbf{n} -Here, :math:`E_{eff} = E = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}` is the effective Young's -modulus, with :math:`\nu_i, \nu_j` the Poisson ratios of the particles of -types *i* and *j*\ . Note that if the elastic modulus and the shear -modulus of the two particles are the same, the *hertz/material* model -is equivalent to the *hertz* model with :math:`k_n = 4/3 E_{eff}` +Here, :math:`E_{eff} = E = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}` +is the effective Young's modulus, with :math:`\nu_i, \nu_j` the Poisson ratios +of the particles of types *i* and *j*. :math:`E_{eff}` is denoted as *E* from here on. +Note that if the elastic modulus and the shear modulus of the two particles are the +same, the *hertz/material* model is equivalent to the *hertz* model with +:math:`k_n = 4/3 E` The *dmt* model corresponds to the :ref:`(Derjaguin-Muller-Toporov) ` cohesive model, where the force @@ -417,11 +418,11 @@ discussion above. To match the Mindlin solution, one should set G_{eff} = \left(\frac{2-\nu_i}{G_i} + \frac{2-\nu_j}{G_j}\right)^{-1} -where :math:`G` is the shear modulus, related to Young's modulus :math:`E` -and Poisson's ratio :math:`\nu` by :math:`G = E/(2(1+\nu))`. This can also be -achieved by specifying *NULL* for :math:`k_t`, in which case a -normal contact model that specifies material parameters :math:`E` and -:math:`\nu` is required (e.g. *hertz/material*, *dmt* or *jkr*\ ). In this +where :math:`G_i` is the shear modulus of a particle of type :math:`i`, related to Young's +modulus :math:`E_i` and Poisson's ratio :math:`\nu_i` by :math:`G_i = E_i/(2(1+\nu_i))`. +This can also be achieved by specifying *NULL* for :math:`k_t`, in which case a +normal contact model that specifies material parameters :math:`E_i` and +:math:`\nu_i` is required (e.g. *hertz/material*, *dmt* or *jkr*\ ). In this case, mixing of the shear modulus for different particle types *i* and *j* is done according to the formula above. @@ -551,7 +552,7 @@ opposite torque on each particle, according to: .. math:: - \tau_{roll,i} = R_{eff} \mathbf{n} \times \mathbf{F}_{roll} + \tau_{roll,i} = R \mathbf{n} \times \mathbf{F}_{roll} .. math:: From 1a310f57298e3343d9b5844e83596c210ea521bd Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 17:03:15 -0600 Subject: [PATCH 211/332] Limit CoeffRest gran damping to non-cohesive, prevent potential nans --- doc/src/pair_granular.rst | 3 ++- src/GRANULAR/gran_sub_mod_damping.cpp | 9 ++++++++- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index ca2f938e0e..dca85d8be1 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -271,7 +271,8 @@ where :math:`k_n = \frac{4}{3} E_{eff}` for the *hertz/material* model. Since *coeff_restitution* accounts for the effective mass, effective radius, and pairwise overlaps (except when used with the *hooke* normal model) when calculating the damping coefficient, it accurately reproduces the specified coefficient of -restitution for both monodisperse and polydisperse particle pairs. +restitution for both monodisperse and polydisperse particle pairs. This damping +model is not compatible with cohesive normal models such as *JKR* or *DMT*. The total normal force is computed as the sum of the elastic and damping components: diff --git a/src/GRANULAR/gran_sub_mod_damping.cpp b/src/GRANULAR/gran_sub_mod_damping.cpp index df7146a619..1745f6addf 100644 --- a/src/GRANULAR/gran_sub_mod_damping.cpp +++ b/src/GRANULAR/gran_sub_mod_damping.cpp @@ -156,6 +156,7 @@ double GranSubModDampingTsuji::calculate_forces() GranSubModDampingCoeffRestitution::GranSubModDampingCoeffRestitution(GranularModel *gm, LAMMPS *lmp) : GranSubModDamping(gm, lmp) { + allow_cohesion = 0; } void GranSubModDampingCoeffRestitution::init() @@ -173,6 +174,12 @@ void GranSubModDampingCoeffRestitution::init() double GranSubModDampingCoeffRestitution::calculate_forces() { - damp_prefactor = damp * sqrt(gm->meff * gm->Fnormal / gm->delta); + // in case argument <= 0 due to precision issues + double sqrt1; + if (gm->delta > 0.0) + sqrt1 = MAX(0.0, gm->meff * gm->Fnormal / gm->delta); + else + sqrt1 = 0.0; + damp_prefactor = damp * sqrt(sqrt1); return -damp_prefactor * gm->vnnr; } From 7f1fbca66f3b998aeea6675d64b31f41c6820270 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 14:30:54 +0200 Subject: [PATCH 212/332] update lal_base_dpd for optional charged --- lib/gpu/lal_base_dpd.cpp | 4 ++-- lib/gpu/lal_base_dpd.h | 3 ++- lib/gpu/lal_dpd_charged.cpp | 3 ++- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index 0ddd24d21e..dfeaf24ce9 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -57,7 +57,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, const char *k_name, const int onetype, - const int extra_fields) { + const int extra_fields, bool need_charges) { screen=_screen; int gpu_nbor=0; @@ -73,7 +73,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, _threads_per_atom=device->threads_per_atom(); - bool charge = false; + bool charge = need_charges; bool rot = false; bool vel = true; _extra_fields = extra_fields; diff --git a/lib/gpu/lal_base_dpd.h b/lib/gpu/lal_base_dpd.h index 64ec725d95..658147419d 100644 --- a/lib/gpu/lal_base_dpd.h +++ b/lib/gpu/lal_base_dpd.h @@ -53,7 +53,8 @@ class BaseDPD { const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, const void *pair_program, const char *k_name, - const int onetype=0, const int extra_fields=0); + const int onetype=0, const int extra_fields=0, + bool need_charges=false); /// Estimate the overhead for GPU context changes and CPU driver void estimate_gpu_overhead(); diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 8a86ea9cd1..f9c52cba0d 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -73,8 +73,9 @@ int DPDChargedT::init(const int ntypes, int extra_fields = 4; // round up to accomodate quadruples of numtyp values // q int success; + bool need_charges = true; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields); + gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields, need_charges); if (success!=0) return success; From 84ed769ca39d58d1c342757220f189417af6a339 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:12:55 +0200 Subject: [PATCH 213/332] changing the fix name and file names for coherence --- .../{lal_dpd_charged.cpp => lal_dpd_coul_slater_long.cpp} | 6 +++--- lib/gpu/{lal_dpd_charged.cu => lal_dpd_coul_slater_long.cu} | 0 lib/gpu/{lal_dpd_charged.h => lal_dpd_coul_slater_long.h} | 0 ...dpd_charged_ext.cpp => lal_dpd_coul_slater_long_ext.cpp} | 2 +- .../{pair_dpd_charged.cpp => pair_dpd_coul_slater_long.cpp} | 2 +- .../{pair_dpd_charged.h => pair_dpd_coul_slater_long.h} | 2 +- ...pd_charged_gpu.cpp => pair_dpd_coul_slater_long_gpu.cpp} | 2 +- ...ir_dpd_charged_gpu.h => pair_dpd_coul_slater_long_gpu.h} | 4 ++-- 8 files changed, 9 insertions(+), 9 deletions(-) rename lib/gpu/{lal_dpd_charged.cpp => lal_dpd_coul_slater_long.cpp} (98%) rename lib/gpu/{lal_dpd_charged.cu => lal_dpd_coul_slater_long.cu} (100%) rename lib/gpu/{lal_dpd_charged.h => lal_dpd_coul_slater_long.h} (100%) rename lib/gpu/{lal_dpd_charged_ext.cpp => lal_dpd_coul_slater_long_ext.cpp} (99%) rename src/DPD-BASIC/{pair_dpd_charged.cpp => pair_dpd_coul_slater_long.cpp} (99%) rename src/DPD-BASIC/{pair_dpd_charged.h => pair_dpd_coul_slater_long.h} (97%) rename src/GPU/{pair_dpd_charged_gpu.cpp => pair_dpd_coul_slater_long_gpu.cpp} (99%) rename src/GPU/{pair_dpd_charged_gpu.h => pair_dpd_coul_slater_long_gpu.h} (93%) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp similarity index 98% rename from lib/gpu/lal_dpd_charged.cpp rename to lib/gpu/lal_dpd_coul_slater_long.cpp index f9c52cba0d..bf23674999 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -14,14 +14,14 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "dpd_charged_cl.h" +#include "lal_dpd_coul_slater_long_cl.h" #elif defined(USE_CUDART) const char *dpd_charged=0; #else -#include "dpd_charged_cubin.h" +#include "lal_dpd_coul_slater_long_cubin.h" #endif -#include "lal_dpd_charged.h" +#include "lal_dpd_coul_slater_long.h" #include namespace LAMMPS_AL { #define DPDChargedT DPDCharged diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_coul_slater_long.cu similarity index 100% rename from lib/gpu/lal_dpd_charged.cu rename to lib/gpu/lal_dpd_coul_slater_long.cu diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_coul_slater_long.h similarity index 100% rename from lib/gpu/lal_dpd_charged.h rename to lib/gpu/lal_dpd_coul_slater_long.h diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp similarity index 99% rename from lib/gpu/lal_dpd_charged_ext.cpp rename to lib/gpu/lal_dpd_coul_slater_long_ext.cpp index a8e153300a..c39bbcdf88 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -17,7 +17,7 @@ #include #include -#include "lal_dpd_charged.h" +#include "lal_dpd_coul_slater_long.h" using namespace std; using namespace LAMMPS_AL; diff --git a/src/DPD-BASIC/pair_dpd_charged.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp similarity index 99% rename from src/DPD-BASIC/pair_dpd_charged.cpp rename to src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 0c73b71c1a..e34931fbb6 100644 --- a/src/DPD-BASIC/pair_dpd_charged.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -16,7 +16,7 @@ Contributing author: Kurt Smith (U Pittsburgh) ------------------------------------------------------------------------- */ -#include "pair_dpd_charged.h" +#include "pair_dpd_coul_slater_long.h" #include "atom.h" #include "comm.h" diff --git a/src/DPD-BASIC/pair_dpd_charged.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h similarity index 97% rename from src/DPD-BASIC/pair_dpd_charged.h rename to src/DPD-BASIC/pair_dpd_coul_slater_long.h index eebe421ed6..c0a1a192d3 100644 --- a/src/DPD-BASIC/pair_dpd_charged.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/charged,PairDPDCharged); +PairStyle(dpd/coul/slater/long,PairDPDCharged); // clang-format on #else diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp similarity index 99% rename from src/GPU/pair_dpd_charged_gpu.cpp rename to src/GPU/pair_dpd_coul_slater_long_gpu.cpp index c3a48d6657..0a104c6107 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -15,7 +15,7 @@ Contributing author: Trung Dac Nguyen (ORNL) ------------------------------------------------------------------------- */ -#include "pair_dpd_charged_gpu.h" +#include "pair_dpd_coul_slater_long_gpu.h" #include "atom.h" #include "comm.h" diff --git a/src/GPU/pair_dpd_charged_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h similarity index 93% rename from src/GPU/pair_dpd_charged_gpu.h rename to src/GPU/pair_dpd_coul_slater_long_gpu.h index 6c755660a1..aed5243fe6 100644 --- a/src/GPU/pair_dpd_charged_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -13,14 +13,14 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/charged/gpu,PairDPDChargedGPU); +PairStyle(dpd/coul/slater/long,PairDPDChargedGPU); // clang-format on #else #ifndef LMP_PAIR_DPD_CHARGED_GPU_H #define LMP_PAIR_DPD_CHARGED_GPU_H -#include "pair_dpd_charged.h" +#include "pair_coul_slater_long.h" namespace LAMMPS_NS { From 3686a7fcf3b23f4a41440294f907951bc940fea8 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:25:28 +0200 Subject: [PATCH 214/332] wrong cl / cubin header file names --- lib/gpu/lal_dpd_coul_slater_long.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index bf23674999..5e4f27e9be 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -14,11 +14,11 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "lal_dpd_coul_slater_long_cl.h" +#include "dpd_coul_slater_long_cl.h" #elif defined(USE_CUDART) const char *dpd_charged=0; #else -#include "lal_dpd_coul_slater_long_cubin.h" +#include "dpd_coul_slater_long_cubin.h" #endif #include "lal_dpd_coul_slater_long.h" From 2470d621c82b0b291eee9fb46e52404330f36fa4 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:31:28 +0200 Subject: [PATCH 215/332] wrong header name... --- src/GPU/pair_dpd_coul_slater_long_gpu.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h index aed5243fe6..22114e1c77 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -20,7 +20,7 @@ PairStyle(dpd/coul/slater/long,PairDPDChargedGPU); #ifndef LMP_PAIR_DPD_CHARGED_GPU_H #define LMP_PAIR_DPD_CHARGED_GPU_H -#include "pair_coul_slater_long.h" +#include "pair_dpd_coul_slater_long.h" namespace LAMMPS_NS { From 99263ed7d74ba578b52f2a2bbdba8ca22ccc480f Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:41:38 +0200 Subject: [PATCH 216/332] init_atomic with new pair name --- lib/gpu/lal_dpd_coul_slater_long.cpp | 2 +- src/GPU/pair_dpd_coul_slater_long_gpu.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index 5e4f27e9be..4d437705a2 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -75,7 +75,7 @@ int DPDChargedT::init(const int ntypes, int success; bool need_charges = true; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields, need_charges); + gpu_split,_screen,dpd_coul_slater_long,"k_dpd_charged",onetype, extra_fields, need_charges); if (success!=0) return success; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h index 22114e1c77..cf3ece009a 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/coul/slater/long,PairDPDChargedGPU); +PairStyle(dpd/coul/slater/long/gpu,PairDPDChargedGPU); // clang-format on #else From 2434ad6574ecbfd37c1a8eb847f0b9e5e925e058 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 17:29:16 +0200 Subject: [PATCH 217/332] doc page --- doc/src/pair_dpd_coul_slater_long.rst | 191 ++++++++++++++++++++++++++ 1 file changed, 191 insertions(+) create mode 100644 doc/src/pair_dpd_coul_slater_long.rst diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst new file mode 100644 index 0000000000..a6b7d04e2b --- /dev/null +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -0,0 +1,191 @@ +.. index:: pair_style dpd/coul/slater/long +.. index:: pair_style dpd/coul/slater/long/gpu + +pair_style dpd/coul/slater/long command +====================== + +Accelerator Variants: *dpd/coul/slater/long/gpu* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style dpd/coul/slater/long T cutoff_DPD seed lambda cutoff_coul + + pair_coeff I J a_IJ Gamma is_charged + +* T = temperature (temperature units) (dpd only) +* cutoff_DPD = global cutoff for DPD interactions (distance units) +* seed = random # seed (positive integer) +* lambda = decay length of the charge (distance units) +* cutoff_coul = real part cutoff for Coulombic interactions (distance units) +* I,J = numeric atom types (see asterisk form below), or type labels +* Gamma = DPD Gamma coefficient +* is_charged (boolean) set to yes if I and J are charged beads + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0 + pair_coeff 1 1 78.0 4.5 # not charged by default + pair_coeff 2 2 78.0 4.5 yes + + +Description +""""""""""" + +Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics +(DPD) following the exposition in :ref:`(Groot) ` with the addition of +electrostatic interactions. The coulombic forces in mesoscopic models +employ potentials without explicit excluded-volume interactions. +The goal is to prevent artificial ionic pair formation by including a charge +distribution in the Coulomb potential, following the formulation of +:ref:`(Melchor) `: + +The force on bead I due to bead J is given as a sum +of 4 terms + +.. math:: + + \vec{f} = & (F^C + F^D + F^R + F^E) \hat{r_{ij}} \\ + F^C = & A w(r) \qquad \qquad r < r_c \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \qquad \qquad r < r_c \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad r < r_c \\ + w(r) = & 1 - \frac{r}{r_c} \\ + F^E = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) + +where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative +force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force. +:math:`\hat{r_{ij}}` is a unit vector in the direction +:math:`r_i - r_j`, :math:`\vec{v}_{ij}` is +the vector difference in velocities of the two atoms :math:`\vec{v}_i - +\vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean +and unit variance, *dt* is the timestep size, and :math:`w(r)` is a +weighting factor that varies between 0 and 1. :math:`r_c` is the +pairwise cutoff. :math:`\sigma` is set equal to :math:`\sqrt{2 k_B T +\gamma}`, where :math:`k_B` is the Boltzmann constant and *T* is the +temperature parameter in the pair_style command. +C is the same Coulomb conversion factor as in the pair_styles +coul/cut and coul/long. In this way the Coulomb +interaction between ions is corrected at small distances r, and +the long-range interactions are computed either by the Ewald or the PPPM technique. + + +The following parameters must be defined for each +pair of atoms types via the :doc:`pair_coeff ` command as in +the examples above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands: + +* A (force units) +* :math:`\gamma` (force/velocity units) +* is_charged (boolean) + +Note that sigma is set equal to sqrt(2 T gamma), +where T is the temperature set by the :doc:`pair_style ` +command so it does not need to be specified. + +.. note:: + + This style is the combination of :doc:`pair_style dpd ` and :doc:`pair_style coul/slater/long `. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support mixing. Thus, coefficients for all +I,J pairs must be specified explicitly. + +This pair style does not support the :doc:`pair_modify ` +shift option for the energy of the pair interaction. + +The :doc:`pair_modify ` table option is not relevant +for this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. Note that the +user-specified random number seed is stored in the restart file, so when +a simulation is restarted, each processor will re-initialize its random +number generator the same way it did initially. This means the random +forces will be random, but will not be the same as they would have been +if the original simulation had continued past the restart time. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the +*inner*, *middle*, *outer* keywords. + + +---------- + +Restrictions +"""""""""""" + +This style is part of the DPD-BASIC package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +The default frequency for rebuilding neighbor lists is every 10 steps +(see the :doc:`neigh_modify ` command). This may be too +infrequent since particles move rapidly and +can overlap by large amounts. If this setting yields a non-zero number +of "dangerous" reneighborings (printed at the end of a simulation), you +should experiment with forcing reneighboring more often and see if +system energies/trajectories change. + +This pair style requires you to use the :doc:`comm_modify vel yes +` command so that velocities are stored by ghost atoms. + +This pair style also requires the long-range solvers included in the KSPACE package. + + +This pair style will not restart exactly when using the +:doc:`read_restart ` command, though they should provide +statistically similar results. This is because the forces they compute +depend on atom velocities. See the :doc:`read_restart ` +command for more details. + +Related commands +"""""""""""""""" + +:doc:`pair_style dpd `, :doc:`pair_style coul/slater/long `, + :doc:`pair_coeff `, +:doc:`fix nvt `, :doc:`fix langevin `, +:doc:`pair_style srp `, :doc:`fix mvv/dpd `. + +Default +""""""" + +none + +---------- + +.. _Groot1: + +**(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). + +.. _Afshar: + +**(Afshar)** Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys +Comm, 184, 1119-1128 (2013). + +.. _Phillips: + +**(Phillips)** C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput +Phys Comm, 230, 7191-7201 (2011). + +.. _Melchor: + +**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). \ No newline at end of file From 53db2af179d177ea0e4502191173c7dc27856cd9 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 12 Jun 2024 12:27:34 -0600 Subject: [PATCH 218/332] Adding ndata accessor to bond history --- src/fix_bond_history.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h index fafcf52bd9..e19deee82f 100644 --- a/src/fix_bond_history.h +++ b/src/fix_bond_history.h @@ -44,6 +44,7 @@ class FixBondHistory : public Fix { void update_atom_value(int, int, int, double); double get_atom_value(int, int, int); + int get_ndata() const { return ndata; } // methods to reorder/delete elements of atom->bond_atom void delete_history(int, int); From 67d86b559e5d34cf695093d1fec81909653c3ee5 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 12 Jun 2024 14:44:13 -0600 Subject: [PATCH 219/332] Clarifying BPM logic and removing spelling errors in doc --- doc/src/fix_wall_gran.rst | 17 +++++++++-------- src/BPM/bond_bpm.cpp | 15 +++++---------- 2 files changed, 14 insertions(+), 18 deletions(-) diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index 0020de2b02..25d659241c 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -117,14 +117,15 @@ page for :doc:`pair_style granular `. .. note:: When *fstyle* *granular* is specified, the associated *fstyle_params* are taken as - those for a wall–particle interaction. For example, for the hertz/material normal - contact model with :math:`E = 960` and :math:`\nu= 0.2`, the effective Young’s - modulus for a wall–particle interaction is computed as :math:`E_{eff} = \frac{960} - {2(1-0.2^2)} = 500`. Any pair coefficients defined by :doc:`pair_style granular - ` are not taken into consideration. To model different - wall–particle interactions for particles of different material types, the user may - define multiple fix wall/gran commands operating on separate groups (e.g. based - on particle type) each with a different wall–particle effective Young's modulus. + those for a wall/particle interaction. For example, for the *hertz/material* normal + contact model with :math:`E = 960` and :math:`\nu = 0.2`, the effective Young's + modulus for a wall/particle interaction is computed as + :math:`E_{eff} = \frac{960}{2(1-0.2^2)} = 500`. Any pair coefficients defined by + :doc:`pair_style granular ` are not taken into consideration. To + model different wall/particle interactions for particles of different material + types, the user may define multiple fix wall/gran commands operating on separate + groups (e.g. based on particle type) each with a different wall/particle effective + Young's modulus. Note that you can choose a different force styles and/or different values for the wall/particle coefficients than for particle/particle diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index f5ff8ab972..e8521df32a 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -364,17 +364,12 @@ void BondBPM::process_broken(int i, int j) } if (fix_update_special_bonds) { - // If one atom is a ghost, ensure that this processor does not own two copies of the bond - // i.e. if the domain is periodic and 1 processor thick - // If the processor owns both, only break if atom with lower tag is local - // (BPM bond styles should sort so i -> atom with lower tag) + // If this processor owns two copies of the bond (i.e. if the domain is periodic and 1 proc thick), + // skip instance where larger tag (j) owned int check = 1; - tagint *tag = atom->tag; - if ((i >= nlocal) || (j >= nlocal)) { - int imap = atom->map(tag[i]); - int jmap = atom->map(tag[j]); - if (imap < nlocal && jmap < nlocal) - if (i >= nlocal) check = 0; + if (i >= nlocal) { + int imap = atom->map(atom->tag[i]); + if (imap < nlocal) check = 0; } if (check) fix_update_special_bonds->add_broken_bond(i, j); } From ce7ba21b8bba1dbdc85fb0ea840101edff5f73d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 12 Jun 2024 17:02:18 -0400 Subject: [PATCH 220/332] clarify potentially misleading comment --- src/MC/fix_gcmc.cpp | 3 ++- src/MC/fix_widom.cpp | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index bd7e46b3d1..acaaf8ea7e 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -2233,7 +2233,8 @@ void FixGCMC::attempt_molecule_insertion_full() } /* ---------------------------------------------------------------------- - compute particle's interaction energy with the rest of the system + compute particle's interaction energy with the rest of the system by + looping over all atoms in the sub-domain including ghosts. ------------------------------------------------------------------------- */ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord) diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 9871dc8f60..63a43ae506 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -973,7 +973,8 @@ void FixWidom::attempt_molecule_insertion_full() } /* ---------------------------------------------------------------------- - compute particle's interaction energy with the rest of the system + compute particle's interaction energy with the rest of the system by + looping over all atoms in the sub-domain including ghosts. ------------------------------------------------------------------------- */ double FixWidom::energy(int i, int itype, tagint imolecule, double *coord) From 35cbc8432919ef01df4d37ff9232085fee7bc3b2 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 13 Jun 2024 10:25:56 +0200 Subject: [PATCH 221/332] Update lal_dpd_coul_slater_long.cpp --- lib/gpu/lal_dpd_coul_slater_long.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index 4d437705a2..8872e459e6 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -16,7 +16,7 @@ #if defined(USE_OPENCL) #include "dpd_coul_slater_long_cl.h" #elif defined(USE_CUDART) -const char *dpd_charged=0; +const char *dpd_coul_slater_long=0; #else #include "dpd_coul_slater_long_cubin.h" #endif From 8bbbe2dd6b1c7a3efec606c450a9a6126b4ca0f2 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 13 Jun 2024 11:43:57 +0200 Subject: [PATCH 222/332] Update pair_dpd_coul_slater_long.rst --- doc/src/pair_dpd_coul_slater_long.rst | 24 +++++------------------- 1 file changed, 5 insertions(+), 19 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index a6b7d04e2b..d41ac79b3d 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -20,7 +20,7 @@ Syntax * seed = random # seed (positive integer) * lambda = decay length of the charge (distance units) * cutoff_coul = real part cutoff for Coulombic interactions (distance units) -* I,J = numeric atom types (see asterisk form below), or type labels +* I,J = numeric atom types, or type labels * Gamma = DPD Gamma coefficient * is_charged (boolean) set to yes if I and J are charged beads @@ -51,9 +51,9 @@ of 4 terms .. math:: \vec{f} = & (F^C + F^D + F^R + F^E) \hat{r_{ij}} \\ - F^C = & A w(r) \qquad \qquad r < r_c \\ + F^C = & A w(r) \qquad \qquad \qquad \qquad \qquad r < r_c \\ F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \qquad \qquad r < r_c \\ - F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad r < r_c \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad \qquad r < r_c \\ w(r) = & 1 - \frac{r}{r_c} \\ F^E = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) @@ -84,9 +84,6 @@ commands: * :math:`\gamma` (force/velocity units) * is_charged (boolean) -Note that sigma is set equal to sqrt(2 T gamma), -where T is the temperature set by the :doc:`pair_style ` -command so it does not need to be specified. .. note:: @@ -161,14 +158,13 @@ Related commands """""""""""""""" :doc:`pair_style dpd `, :doc:`pair_style coul/slater/long `, - :doc:`pair_coeff `, -:doc:`fix nvt `, :doc:`fix langevin `, +:doc:`pair_coeff `, :doc:`fix nvt `, :doc:`fix langevin `, :doc:`pair_style srp `, :doc:`fix mvv/dpd `. Default """"""" -none +is_charged = no ---------- @@ -176,16 +172,6 @@ none **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). -.. _Afshar: - -**(Afshar)** Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys -Comm, 184, 1119-1128 (2013). - -.. _Phillips: - -**(Phillips)** C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput -Phys Comm, 230, 7191-7201 (2011). - .. _Melchor: **(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). \ No newline at end of file From 1b040d71085d6cf8329eb3a16e3293c57e4523e3 Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Thu, 13 Jun 2024 13:49:18 +0200 Subject: [PATCH 223/332] white space fix --- doc/src/pair_dpd_coul_slater_long.rst | 14 +++++++------- lib/gpu/lal_dpd_coul_slater_long.cpp | 6 +++--- lib/gpu/lal_dpd_coul_slater_long.h | 2 +- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 2 +- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 16 ++++++++-------- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 6 +++--- 6 files changed, 23 insertions(+), 23 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index d41ac79b3d..ecdade7084 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -38,8 +38,8 @@ Description """"""""""" Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics -(DPD) following the exposition in :ref:`(Groot) ` with the addition of -electrostatic interactions. The coulombic forces in mesoscopic models +(DPD) following the exposition in :ref:`(Groot) ` with the addition of +electrostatic interactions. The coulombic forces in mesoscopic models employ potentials without explicit excluded-volume interactions. The goal is to prevent artificial ionic pair formation by including a charge distribution in the Coulomb potential, following the formulation of @@ -58,8 +58,8 @@ of 4 terms F^E = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative -force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force. -:math:`\hat{r_{ij}}` is a unit vector in the direction +force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force. +:math:`\hat{r_{ij}}` is a unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is the vector difference in velocities of the two atoms :math:`\vec{v}_i - \vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean @@ -68,9 +68,9 @@ weighting factor that varies between 0 and 1. :math:`r_c` is the pairwise cutoff. :math:`\sigma` is set equal to :math:`\sqrt{2 k_B T \gamma}`, where :math:`k_B` is the Boltzmann constant and *T* is the temperature parameter in the pair_style command. -C is the same Coulomb conversion factor as in the pair_styles +C is the same Coulomb conversion factor as in the pair_styles coul/cut and coul/long. In this way the Coulomb -interaction between ions is corrected at small distances r, and +interaction between ions is corrected at small distances r, and the long-range interactions are computed either by the Ewald or the PPPM technique. @@ -174,4 +174,4 @@ is_charged = no .. _Melchor: -**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). \ No newline at end of file +**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index 8872e459e6..a6ecf02320 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -46,7 +46,7 @@ template int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *host_special_lj, const bool tstat_only, @@ -87,7 +87,7 @@ int DPDChargedT::init(const int ntypes, lj_types=max_shared_types; shared_types=true; } - + // Allocate a host write buffer for data initialization UCL_H_Vec host_write_coul(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); @@ -114,7 +114,7 @@ int DPDChargedT::init(const int ntypes, host_sigma,host_cut_dpd); cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, + this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, host_cut_dpdsq, host_scale, host_cut_slatersq); double special_sqrt[4]; diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index 60d041f5aa..1571ccc570 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -60,7 +60,7 @@ class DPDCharged : public BaseDPD { double **host_sigma, double **host_cut_dpd ); void get_extra_data(double *host_q); - + // --------------------------- TYPE DATA -------------------------- /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index c39bbcdf88..618a3c2cde 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -78,7 +78,7 @@ int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0 init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen, + maxspecial, cell_size, gpu_split, screen, host_special_coul,qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index e34931fbb6..2a9f12ad07 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -85,7 +85,7 @@ void PairDPDCharged::compute(int eflag, int vflag) double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; int *ilist,*jlist,*numneigh,**firstneigh; double slater_term; - + evdwl = ecoul = 0.0; ev_init(eflag,vflag); @@ -134,7 +134,7 @@ void PairDPDCharged::compute(int eflag, int vflag) delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; jtype = type[j]; - + // forces if below maximum cutoff if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); @@ -169,7 +169,7 @@ void PairDPDCharged::compute(int eflag, int vflag) } else forcedpd = 0.0; - // apply Slater electrostatic force if distance below Slater cutoff + // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; @@ -182,14 +182,14 @@ void PairDPDCharged::compute(int eflag, int vflag) forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); forcecoul *= r2inv; - + if (eflag) { ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); } } else forcecoul = 0.0; - + fpair = forcedpd + forcecoul; f[i][0] += delx*fpair; @@ -200,7 +200,7 @@ void PairDPDCharged::compute(int eflag, int vflag) f[j][1] -= dely*fpair; f[j][2] -= delz*fpair; } - + if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,ecoul,fpair,delx,dely,delz); @@ -326,7 +326,7 @@ void PairDPDCharged::init_style() error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); if (!atom->q_flag) error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); - + // if newton off, forces between atoms ij will be double computed // using different random numbers @@ -570,4 +570,4 @@ void *PairDPDCharged::extract(const char *str, int &dim) return (void *) scale; } return nullptr; -} \ No newline at end of file +} diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 0a104c6107..459f86b0bc 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -323,7 +323,7 @@ void PairDPDChargedGPU::init_style() GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); - + } /* ---------------------------------------------------------------------- */ @@ -353,7 +353,7 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag double *q = atom->q; double *special_coul = force->special_coul; double qqrd2e = force->qqrd2e; - + evdwl = 0.0; ecoul = 0.0; @@ -435,7 +435,7 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag } else forcedpd = 0.0; - // apply Slater electrostatic force if distance below Slater cutoff + // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; From 3865dda5a248b9919d29ecc9c7caa5b0b9e2d771 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 08:33:40 -0400 Subject: [PATCH 224/332] integrate new doc file into manual --- doc/src/Commands_pair.rst | 3 ++- doc/src/pair_style.rst | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..1c889d45cf 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -94,9 +94,10 @@ OPT. * :doc:`coul/wolf (ko) ` * :doc:`coul/wolf/cs ` * :doc:`dpd (giko) ` - * :doc:`dpd/fdt ` + * :doc:`dpd/coul/slater/long (g) ` * :doc:`dpd/ext (ko) ` * :doc:`dpd/ext/tstat (ko) ` + * :doc:`dpd/fdt ` * :doc:`dpd/fdt/energy (k) ` * :doc:`dpd/tstat (gko) ` * :doc:`dsmc ` diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 74dfce6b01..4a680004ba 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -171,6 +171,7 @@ accelerated styles exist. * :doc:`coul/wolf ` - Coulomb via Wolf potential * :doc:`coul/wolf/cs ` - Coulomb via Wolf potential with core/shell adjustments * :doc:`dpd ` - dissipative particle dynamics (DPD) +* :doc:`dpd/coul/slater/long ` - dissipative particle dynamics (DPD) with electrostatic interactions * :doc:`dpd/ext ` - generalized force field for DPD * :doc:`dpd/ext/tstat ` - pairwise DPD thermostatting with generalized force field * :doc:`dpd/fdt ` - DPD for constant temperature and pressure From 4b0adcc66a82a731d97e5fcdea63a506d0d3ae5c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 08:34:25 -0400 Subject: [PATCH 225/332] avoid segfaults when updating charts in simulations with fast thermo output --- tools/lammps-gui/lammpsgui.cpp | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 4b0f7370dc..a78d891318 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -852,14 +852,19 @@ void LammpsGui::logupdate() } for (int i = 0; i < ncols; ++i) { - int datatype = *(int *)lammps.last_thermo("type", i); + int datatype = -1; double data = 0.0; - if (datatype == 0) // int - data = *(int *)lammps.last_thermo("data", i); - else if (datatype == 2) // double - data = *(double *)lammps.last_thermo("data", i); - else if (datatype == 4) // bigint - data = (double)*(int64_t *)lammps.last_thermo("data", i); + void *ptr = lammps.last_thermo("type", i); + if (ptr) datatype = *(int *)ptr; + ptr = lammps.last_thermo("data", i); + if (ptr) { + if (datatype == 0) // int + data = *(int *)ptr; + else if (datatype == 2) // double + data = *(double *)ptr; + else if (datatype == 4) // bigint + data = (double)*(int64_t *)ptr; + } chartwindow->add_data(step, data, i); } } From 397dc9a7f6aab20f3e203e8ea20aee1da34cf2a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 09:13:55 -0400 Subject: [PATCH 226/332] build system and maintenance updates --- .github/CODEOWNERS | 2 ++ cmake/CMakeLists.txt | 2 +- src/.gitignore | 2 ++ src/DPD-BASIC/Install.sh | 39 +++++++++++++++++++++++++++++++++++++++ src/Depend.sh | 1 + 5 files changed, 45 insertions(+), 1 deletion(-) create mode 100755 src/DPD-BASIC/Install.sh diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 0e42635244..81a2ff5edd 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -72,6 +72,8 @@ src/MC/fix_sgcmc.* @athomps src/REAXFF/compute_reaxff_atom.* @rbberger src/KOKKOS/compute_reaxff_atom_kokkos.* @rbberger src/REPLICA/fix_pimd_langevin.* @Yi-FanLi +src/DPD-BASIC/pair_dpd_coul_slater_long.* @Eddy-Barraud +src/GPU/pair_dpd_coul_slater_long.* @Eddy-Barraud # core LAMMPS classes src/lammps.* @sjplimp diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f87c92396f..2cef74e10a 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -689,7 +689,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL DPD-BASIC DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/src/.gitignore b/src/.gitignore index b145f81159..f429a298bb 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1704,6 +1704,8 @@ /pair_dpd.h /pair_dpd_tstat.cpp /pair_dpd_tstat.h +/pair_dpd_coul_slater_long.cpp +/pair_dpd_coul_slater_long.h /pair_dpd_ext.cpp /pair_dpd_ext.h /pair_dpd_ext_tstat.cpp diff --git a/src/DPD-BASIC/Install.sh b/src/DPD-BASIC/Install.sh new file mode 100755 index 0000000000..7371e2fad6 --- /dev/null +++ b/src/DPD-BASIC/Install.sh @@ -0,0 +1,39 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# list of files with optional dependcies +action pair_dpd_coul_slater_long.cpp pppm.cpp +action pair_dpd_coul_slater_long.h pppm.h +action pair_dpd.cpp +action pair_dpd_ext.cpp +action pair_dpd_ext.h +action pair_dpd_ext_tstat.cpp +action pair_dpd_ext_tstat.h +action pair_dpd.h +action pair_dpd_tstat.cpp +action pair_dpd_tstat.h diff --git a/src/Depend.sh b/src/Depend.sh index 3df1347e67..280fcdc4d8 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -116,6 +116,7 @@ if (test $1 = "KSPACE") then depend CG-SPICA depend CORESHELL depend DIELECTRIC + depend DPD-BASIC depend GPU depend KOKKOS depend OPT From e95598a716625813abc8cfe6d023e46b23bc953d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 09:17:09 -0400 Subject: [PATCH 227/332] doc fixes --- doc/src/Packages_details.rst | 8 +++++++- doc/src/pair_dpd_coul_slater_long.rst | 6 +++--- 2 files changed, 10 insertions(+), 4 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..9747a1e604 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -676,7 +676,12 @@ DPD-BASIC package Pair styles for the basic dissipative particle dynamics (DPD) method and DPD thermostatting. -**Author:** Kurt Smith (U Pittsburgh), Martin Svoboda, Martin Lisal (ICPF and UJEP) +Pair style :doc:`dpd/coul/slater/long ` also +includes smeared charges for coulomb interactions and thus requires the +:ref:`KSPACE ` package to be installed to handle the long-range +Coulomb part of the interactions. + +**Authors:** Kurt Smith (U Pittsburgh), Martin Svoboda, Martin Lisal (ICPF and UJEP), Eddy Barraud (IFPEN) **Supporting info:** @@ -685,6 +690,7 @@ and DPD thermostatting. * :doc:`pair_style dpd/tstat ` * :doc:`pair_style dpd/ext ` * :doc:`pair_style dpd/ext/tstat ` +* :doc:`pair_style dpd/coul/slater/long ` * examples/PACKAGES/dpd-basic ---------- diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index ecdade7084..fde8aa7626 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -2,7 +2,7 @@ .. index:: pair_style dpd/coul/slater/long/gpu pair_style dpd/coul/slater/long command -====================== +======================================= Accelerator Variants: *dpd/coul/slater/long/gpu* @@ -38,7 +38,7 @@ Description """"""""""" Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics -(DPD) following the exposition in :ref:`(Groot) ` with the addition of +(DPD) following the exposition in :ref:`(Groot) ` with the addition of electrostatic interactions. The coulombic forces in mesoscopic models employ potentials without explicit excluded-volume interactions. The goal is to prevent artificial ionic pair formation by including a charge @@ -168,7 +168,7 @@ is_charged = no ---------- -.. _Groot1: +.. _Groot5: **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). From 8eec17d409adc53b4ba08a3430616f57113b486c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 09:26:23 -0400 Subject: [PATCH 228/332] add missing file for CMake build --- cmake/Modules/Packages/DPD-BASIC.cmake | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100644 cmake/Modules/Packages/DPD-BASIC.cmake diff --git a/cmake/Modules/Packages/DPD-BASIC.cmake b/cmake/Modules/Packages/DPD-BASIC.cmake new file mode 100644 index 0000000000..b92d4b56a1 --- /dev/null +++ b/cmake/Modules/Packages/DPD-BASIC.cmake @@ -0,0 +1,9 @@ +# pair style dpd/coul/slater/long may only be installed if also KSPACE is installed +if(NOT PKG_KSPACE) + get_property(LAMMPS_PAIR_HEADERS GLOBAL PROPERTY PAIR) + list(REMOVE_ITEM LAMMPS_PAIR_HEADERS ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.h) + set_property(GLOBAL PROPERTY PAIR "${LAMMPS_PAIR_HEADERS}") + get_target_property(LAMMPS_SOURCES lammps SOURCES) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.cpp) + set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") +endif() From 575853b27a6bc49a1eae0f3c3b3af62d7e00b1e6 Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Thu, 13 Jun 2024 17:11:54 +0200 Subject: [PATCH 229/332] correct headers' author --- lib/gpu/lal_dpd_coul_slater_long.cpp | 10 +++++----- lib/gpu/lal_dpd_coul_slater_long.cu | 2 +- lib/gpu/lal_dpd_coul_slater_long.h | 10 +++++----- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 10 +++++----- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 2 +- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 2 +- 6 files changed, 18 insertions(+), 18 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index a6ecf02320..a5aae33021 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -1,16 +1,16 @@ /*************************************************************************** - dpd.cpp + lal_dpd_coul_slater_long.cpp ------------------- - Trung Dac Nguyen (ORNL) + Eddy BARRAUD (IFPEN/Sorbonne) - Class for acceleration of the dpd pair style. + Class for acceleration of the dpd/coul/slater/long pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ - begin : Jan 15, 2014 - email : nguyentd@ornl.gov + begin : May 28, 2024 + email : eddy.barraud@outlook.fr ***************************************************************************/ #if defined(USE_OPENCL) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index c96626d444..7ec9a17eac 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -3,7 +3,7 @@ // ------------------- // Trung Dac Nguyen (ORNL) // -// Device code for acceleration of the dpd pair style +// Device code for acceleration of the dpd/coul/slater/long pair style // // __________________________________________________________________________ // This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index 1571ccc570..2189c176a7 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -1,16 +1,16 @@ /*************************************************************************** - dpd.h + lal_dpd_coul_slater_long.h ------------------- - Trung Dac Nguyen (ORNL) + Eddy BARRAUD (IFPEN/Sorbonne) - Class for acceleration of the dpd pair style. + Class for acceleration of the dpd/coul/slater/long pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ - begin : Jan 15, 2014 - email : nguyentd@ornl.gov + begin : May 28, 2024 + email : eddy.barraud@outlook.fr ***************************************************************************/ #ifndef LAL_DPD_CHARGED_H diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index 618a3c2cde..f575b8455f 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -1,16 +1,16 @@ /*************************************************************************** - dpd_ext.cpp + lal_dpd_coul_slater_long_ext.cpp ------------------- - Trung Dac Nguyen (ORNL) + Eddy BARRAUD (IFPEN/Sorbonne) - Functions for LAMMPS access to dpd acceleration routines. + Functions for LAMMPS access to dpd/coul/slater/long acceleration routines. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ - begin : Jan 15, 2014 - email : nguyentd@ornl.gov + begin : May 28, 2024 + email : eddy.barraud@outlook.fr ***************************************************************************/ #include diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 2a9f12ad07..46c5230f43 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -13,7 +13,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Kurt Smith (U Pittsburgh) + Contributing author: Eddy BARRAUD (IFPEN/Sorbonne) ------------------------------------------------------------------------- */ #include "pair_dpd_coul_slater_long.h" diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 459f86b0bc..2cfaa7b737 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Trung Dac Nguyen (ORNL) + Contributing author: Eddy BARRAUD (IFPEN/Sorbonne) ------------------------------------------------------------------------- */ #include "pair_dpd_coul_slater_long_gpu.h" From fb23df7bf79bca09b238ef804723b35cdde27537 Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Thu, 13 Jun 2024 17:35:45 +0200 Subject: [PATCH 230/332] example input file --- examples/PACKAGES/dpd-basic/README | 2 ++ 1 file changed, 2 insertions(+) diff --git a/examples/PACKAGES/dpd-basic/README b/examples/PACKAGES/dpd-basic/README index aec19f4fcb..0214c12e2f 100644 --- a/examples/PACKAGES/dpd-basic/README +++ b/examples/PACKAGES/dpd-basic/README @@ -14,3 +14,5 @@ pair styles from the DPD-BASIC package. 4) 'dpdext_tstat' - coarse-grained SPC/E water example for 'dpd/ext/tstat' pair style (in.dpdext_tstat), an initial configuration (dpdext.data) and tabulated potential (cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water. + +5) 'dpd_coul_slater_long' - simple example (DPD ionic fluid) for 'dpd/coul/slater/long' pair style (in.dpd_coul_slater_long). \ No newline at end of file From 03251e823f56c3b41125135ef3a235c570eb2227 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 15:20:12 -0400 Subject: [PATCH 231/332] add terminal newline --- examples/PACKAGES/dpd-basic/README | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/dpd-basic/README b/examples/PACKAGES/dpd-basic/README index 0214c12e2f..64c26d8880 100644 --- a/examples/PACKAGES/dpd-basic/README +++ b/examples/PACKAGES/dpd-basic/README @@ -15,4 +15,4 @@ pair styles from the DPD-BASIC package. (in.dpdext_tstat), an initial configuration (dpdext.data) and tabulated potential (cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water. -5) 'dpd_coul_slater_long' - simple example (DPD ionic fluid) for 'dpd/coul/slater/long' pair style (in.dpd_coul_slater_long). \ No newline at end of file +5) 'dpd_coul_slater_long' - simple example (DPD ionic fluid) for 'dpd/coul/slater/long' pair style (in.dpd_coul_slater_long). From a4ac48addfbd1dd7162aa47f60a1a3c42686526a Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Fri, 14 Jun 2024 10:13:29 +0200 Subject: [PATCH 232/332] add example file and author contrib --- .../in.dpd_coul_slater_long | 94 +++++++++++++++++++ lib/gpu/lal_dpd_coul_slater_long.cu | 3 +- 2 files changed, 96 insertions(+), 1 deletion(-) create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long new file mode 100644 index 0000000000..27d7cd3167 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long @@ -0,0 +1,94 @@ +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +## Box definition +region box block 0 5 0 5 0 5 # 5x5x5 reduced dimensions +create_box 3 box # 3 species in the box + +# Random insertion of beads, number density of 3.0 +# Insert Water beads Type 1 +create_atoms 1 random 315 ${seed} box overlap 0.1 maxtry 5000 +# Insert Sodium beads Type 2 +create_atoms 2 random 30 ${seed} box overlap 0.1 maxtry 5000 +# Insert Chlorure beads Type 3 +create_atoms 3 random 30 ${seed} box overlap 0.1 maxtry 5000 + +# Define masses +mass 1 1.00000 +mass 2 1.00000 +mass 3 1.00000 + +# Define Charges +set type 1 charge 0.000 +set type 2 charge 1.000 +set type 3 charge -1.000 + +# Initiate velocities +velocity all create 1 35642 dist gaussian mom yes rot no + + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} + +# Enable long range electrostatics solver +kspace_style pppm 5e-04 + +# Define interactions without coulombic interactions +pair_coeff 1 1*3 78.0 4.5 + +# Define interactions with coulombic interactions (both beads charged) +pair_coeff 2*3 2*3 78.0 4.5 yes + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + + +#------------------------------------------------------------------------------- +# Minimize +#------------------------------------------------------------------------------- + +minimize 1e-4 1e-4 1000 1000 + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 5000 + +unfix 1 \ No newline at end of file diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index 7ec9a17eac..ef5e648571 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -1,7 +1,8 @@ // ************************************************************************** // dpd.cu // ------------------- -// Trung Dac Nguyen (ORNL) +// Eddy BARRAUD (IFPEN/Sorbonne) +// Trung Dac Nguyen (U Chicago) // // Device code for acceleration of the dpd/coul/slater/long pair style // From 514039ed62d588a7e94cc90ad32d36fd3e30ebbd Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 13 Jun 2024 11:59:39 -0600 Subject: [PATCH 233/332] library: add comm->procgrid to extract_global --- python/lammps/core.py | 2 +- python/lammps/pylammps.py | 3 +-- src/library.cpp | 9 +++++++++ 3 files changed, 11 insertions(+), 3 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 9ab6661df5..497d8efc20 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -891,7 +891,7 @@ class lammps(object): # set length of vector for items that are not a scalar vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3, 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3, - 'special_lj':4, 'special_coul':4 } + 'special_lj':4, 'special_coul':4, 'proc_grid':3 } if name in vec_dict: veclen = vec_dict[name] elif name == 'respa_dt': diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 7dd3823bbf..4d0737ad79 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -796,6 +796,7 @@ class PyLammps(object): comm = {} comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") + comm['proc_grid'] = self.lmp.extract_global("proc_grid") for line in output: if line.startswith("MPI library"): @@ -804,8 +805,6 @@ class PyLammps(object): parts = self._split_values(line) comm['comm_style'] = self._get_pair(parts[0])[1] comm['comm_layout'] = self._get_pair(parts[1])[1] - elif line.startswith("Processor grid"): - comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')] elif line.startswith("Communicate velocities for ghost atoms"): comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes") return comm diff --git a/src/library.cpp b/src/library.cpp index e5c3021954..73dc75ed9d 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1386,6 +1386,7 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"proc_grid") == 0) return LAMMPS_INT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; @@ -1604,6 +1605,10 @@ report the "native" data type. The following tables are provided: - double - 1 - triclinic tilt factor. See :doc:`Howto_triclinic`. + * - proc_grid + - int + - 3 + - processor count assigned to each dimension of 3d grid. See :doc:`processors`. .. _extract_system_settings: @@ -1861,6 +1866,10 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; + if ((lmp->comm->layout == Comm::LAYOUT_UNIFORM || + lmp->comm->layout == Comm::LAYOUT_NONUNIFORM) && + (strcmp(name,"proc_grid") == 0)) + return (void *) &lmp->comm->procgrid; if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms; if (strcmp(name,"ntypes") == 0) return (void *) &lmp->atom->ntypes; From 77b610a2bd62e152c806434d2355444ac13ef582 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Jun 2024 20:04:21 -0400 Subject: [PATCH 234/332] also make comm->style, comm->layout, and comm->mode accessible through the library interface --- src/library.cpp | 22 ++++++++++++++++++++-- 1 file changed, 20 insertions(+), 2 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 73dc75ed9d..c9836acab8 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1198,14 +1198,29 @@ internally by the :doc:`Fortran interface ` and are not likely to be us * - triclinic - 1 if the the simulation box is triclinic, 0 if orthogonal. See :doc:`change_box`. + +**Communication status** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Description / Return value * - universe_rank - MPI rank on LAMMPS' universe communicator (0 <= universe_rank < universe_size) * - universe_size - Number of ranks on LAMMPS' universe communicator (world_size <= universe_size) * - world_rank - - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size) + - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size, aka comm->me) * - world_size - - Number of ranks on LAMMPS' world communicator + - Number of ranks on LAMMPS' world communicator (aka comm->nprocs) + * - comm_style + - communication style (0 = BRICK, 1 = TILED) + * - comm_layout + - communication layout (0 = LAYOUT_UNIFORM, 1 = LAYOUT_NONUNIFORM, 2 = LAYOUT_TILED) + * - comm_mode + - communication mode (0 = SINGLE, 1 = MULTI, 2 = MULTIOLD) .. _extract_system_sizes: @@ -1310,6 +1325,9 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"world_rank") == 0) return lmp->comm->me; if (strcmp(keyword,"world_size") == 0) return lmp->comm->nprocs; if (strcmp(keyword,"nthreads") == 0) return lmp->comm->nthreads; + if (strcmp(keyword,"comm_style") == 0) return lmp->comm->style; + if (strcmp(keyword,"comm_layout") == 0) return lmp->comm->layout; + if (strcmp(keyword,"comm_mode") == 0) return lmp->comm->mode; if (strcmp(keyword,"nlocal") == 0) return lmp->atom->nlocal; if (strcmp(keyword,"nghost") == 0) return lmp->atom->nghost; From 1ce94e47d82289c03cdffd80b163c512082b2fe6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Jun 2024 20:20:53 -0400 Subject: [PATCH 235/332] also make "comm->ghost_velocity" accessible --- src/library.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index c9836acab8..4fbfbe332b 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1221,6 +1221,8 @@ internally by the :doc:`Fortran interface ` and are not likely to be us - communication layout (0 = LAYOUT_UNIFORM, 1 = LAYOUT_NONUNIFORM, 2 = LAYOUT_TILED) * - comm_mode - communication mode (0 = SINGLE, 1 = MULTI, 2 = MULTIOLD) + * - ghost_velocity + - whether velocities are communicated for ghost atoms (0 = no, 1 = yes) .. _extract_system_sizes: @@ -1328,6 +1330,7 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"comm_style") == 0) return lmp->comm->style; if (strcmp(keyword,"comm_layout") == 0) return lmp->comm->layout; if (strcmp(keyword,"comm_mode") == 0) return lmp->comm->mode; + if (strcmp(keyword,"ghost_velocity") == 0) return lmp->comm->ghost_velocity; if (strcmp(keyword,"nlocal") == 0) return lmp->atom->nlocal; if (strcmp(keyword,"nghost") == 0) return lmp->atom->nghost; From cb3aa07287385930a3f9ac2ff92d562ee9e840b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Jun 2024 20:21:19 -0400 Subject: [PATCH 236/332] update PyLammps to use added properties directly instead of parsing them. --- python/lammps/pylammps.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 4d0737ad79..047d02bce0 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -797,16 +797,15 @@ class PyLammps(object): comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") comm['proc_grid'] = self.lmp.extract_global("proc_grid") + idx = self.lmp_extract_setting("comm_style") + comm['comm_style'] = ('brick', 'tiled')[idx] + idx = self.lmp_extract_setting("comm_style") + comm['comm_layout'] = ('uniform', 'nonuniform', 'irregular')[idx] + comm['ghost_velocity'] = self.lmp_extract_setting("ghost_velocity") == 1 for line in output: if line.startswith("MPI library"): comm['mpi_version'] = line.split(':')[1].strip() - elif line.startswith("Comm style"): - parts = self._split_values(line) - comm['comm_style'] = self._get_pair(parts[0])[1] - comm['comm_layout'] = self._get_pair(parts[1])[1] - elif line.startswith("Communicate velocities for ghost atoms"): - comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes") return comm def _parse_element_list(self, output): From 9b52f66a5a48427660535d2cd769967f6a29ffa4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 05:55:45 -0400 Subject: [PATCH 237/332] fix typos --- python/lammps/pylammps.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 047d02bce0..e213970c8b 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -797,9 +797,9 @@ class PyLammps(object): comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") comm['proc_grid'] = self.lmp.extract_global("proc_grid") - idx = self.lmp_extract_setting("comm_style") + idx = self.lmp.extract_setting("comm_style") comm['comm_style'] = ('brick', 'tiled')[idx] - idx = self.lmp_extract_setting("comm_style") + idx = self.lmp.extract_setting("comm_style") comm['comm_layout'] = ('uniform', 'nonuniform', 'irregular')[idx] comm['ghost_velocity'] = self.lmp_extract_setting("ghost_velocity") == 1 From ee0dd80cbee726ea05653a1b6bfa5cd5235876ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 06:17:13 -0400 Subject: [PATCH 238/332] fix another typo --- python/lammps/pylammps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index e213970c8b..519b1e323c 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -801,7 +801,7 @@ class PyLammps(object): comm['comm_style'] = ('brick', 'tiled')[idx] idx = self.lmp.extract_setting("comm_style") comm['comm_layout'] = ('uniform', 'nonuniform', 'irregular')[idx] - comm['ghost_velocity'] = self.lmp_extract_setting("ghost_velocity") == 1 + comm['ghost_velocity'] = self.lmp.extract_setting("ghost_velocity") == 1 for line in output: if line.startswith("MPI library"): From d2ea3b1ac586c95ebd98c4572a83e6049fd34b5c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 08:23:59 -0400 Subject: [PATCH 239/332] add some tests for new features --- unittest/python/python-commands.py | 38 ++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index f11ac11da9..c007cc8014 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -580,6 +580,37 @@ create_atoms 1 single & "Press" : 0.0} self.assertDictEqual(self.lmp.last_thermo(), ref) + def test_extract_setting(self): + self.assertEqual(self.lmp.extract_setting("dimension"), 3) + self.assertEqual(self.lmp.extract_setting("box_exist"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_active"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_nthreads"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_ngpus"), 0) + self.lmp.command("region box block -1 1 -2 2 -3 3") + self.lmp.command("create_box 1 box") + self.lmp.command("special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0") + self.assertEqual(self.lmp.extract_setting("newton_bond"), 1) + self.assertEqual(self.lmp.extract_setting("newton_pair"), 1) + self.assertEqual(self.lmp.extract_setting("triclinic"), 0) + self.assertEqual(self.lmp.extract_setting("universe_rank"), 0) + self.assertEqual(self.lmp.extract_setting("universe_size"), 1) + self.assertEqual(self.lmp.extract_setting("world_rank"), 0) + self.assertEqual(self.lmp.extract_setting("world_size"), 1) + self.assertEqual(self.lmp.extract_setting("triclinic"), 0) + self.assertEqual(self.lmp.extract_setting("comm_style"), 0) + self.assertEqual(self.lmp.extract_setting("comm_layout"), 0) + self.assertEqual(self.lmp.extract_setting("comm_mode"), 0) + self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 0) + self.lmp.command("comm_style tiled") + self.lmp.command("comm_modify vel yes") + self.lmp.command("mass 1 1.0") + self.lmp.command("run 0 post no") + self.lmp.command("balance 0.1 rcb") + self.assertEqual(self.lmp.extract_setting("comm_style"), 1) + self.assertEqual(self.lmp.extract_setting("comm_layout"), 2) + self.assertEqual(self.lmp.extract_setting("comm_mode"), 0) + self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 1) + def test_extract_global(self): self.lmp.command("region box block -1 1 -2 2 -3 3") self.lmp.command("create_box 1 box") @@ -628,6 +659,13 @@ create_atoms 1 single & self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0]) self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) + # processor grid + self.assertEqual(self.lmp.extract_global("proc_grid"), [1,1,1]) + self.lmp.command("comm_style tiled") + self.lmp.command("run 0 post no") + self.lmp.command("balance 0.1 rcb") + self.assertEqual(self.lmp.extract_global("proc_grid"), None) + def test_create_atoms(self): self.lmp.command("boundary f p m") self.lmp.command("region box block 0 10 0 10 0 10") From 59fb8a683577b032593326eea08e359edcefd3f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 14:08:14 -0400 Subject: [PATCH 240/332] avoid segfault trying to delete non-copied style --- src/update.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/update.cpp b/src/update.cpp index 13ff7c872a..c9e57f9621 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -328,7 +328,8 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) delete[] integrate_style; delete integrate; - integrate_style = nullptr; + // temporarily assign the style name without suffix (for error messages during creation) + integrate_style = utils::strdup(arg[0]); integrate = nullptr; int sflag; @@ -349,6 +350,7 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) else if ((sflag == 3) && lmp->non_pair_suffix()) estyle += lmp->non_pair_suffix(); } + delete[] integrate_style; integrate_style = utils::strdup(estyle); } @@ -398,11 +400,10 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) delete[] minimize_style; delete minimize; - minimize_style = nullptr; + // temporarily assign the style name without suffix (for error messages during creation) + minimize_style = utils::strdup(arg[0]); minimize = nullptr; - // temporarily assign the style name without suffix (for error messages during creation) - minimize_style = arg[0]; int sflag; new_minimize(arg[0], narg - 1, &arg[1], trysuffix, sflag); @@ -417,6 +418,7 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) else if ((sflag == 3) && lmp->non_pair_suffix()) estyle += lmp->non_pair_suffix(); } + delete[] minimize_style; minimize_style = utils::strdup(estyle); } From 4be1b41aef1c8a0c81e6e1f8538cba8b1f2ec48e Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Mon, 17 Jun 2024 10:03:06 +0200 Subject: [PATCH 241/332] class n func rename --- lib/gpu/lal_dpd_coul_slater_long.cpp | 26 +++++++-------- lib/gpu/lal_dpd_coul_slater_long.cu | 8 ++--- lib/gpu/lal_dpd_coul_slater_long.h | 6 ++-- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 16 ++++----- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 32 +++++++++--------- src/DPD-BASIC/pair_dpd_coul_slater_long.h | 12 +++---- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 36 ++++++++++----------- src/GPU/pair_dpd_coul_slater_long_gpu.h | 12 +++---- 8 files changed, 74 insertions(+), 74 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index a5aae33021..cef2c594a1 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -24,26 +24,26 @@ const char *dpd_coul_slater_long=0; #include "lal_dpd_coul_slater_long.h" #include namespace LAMMPS_AL { -#define DPDChargedT DPDCharged +#define DPDCoulSlaterLongT DPDCoulSlaterLong extern Device device; template -DPDChargedT::DPDCharged() : BaseDPD(), _allocated(false) { +DPDCoulSlaterLongT::DPDCoulSlaterLong() : BaseDPD(), _allocated(false) { } template -DPDChargedT::~DPDCharged() { +DPDCoulSlaterLongT::~DPDCoulSlaterLong() { clear(); } template -int DPDChargedT::bytes_per_atom(const int max_nbors) const { +int DPDCoulSlaterLongT::bytes_per_atom(const int max_nbors) const { return this->bytes_per_atom_atomic(max_nbors); } template -int DPDChargedT::init(const int ntypes, +int DPDCoulSlaterLongT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, @@ -75,7 +75,7 @@ int DPDChargedT::init(const int ntypes, int success; bool need_charges = true; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_coul_slater_long,"k_dpd_charged",onetype, extra_fields, need_charges); + gpu_split,_screen,dpd_coul_slater_long,"k_dpd_coul_slater_long",onetype, extra_fields, need_charges); if (success!=0) return success; @@ -140,7 +140,7 @@ int DPDChargedT::init(const int ntypes, } template -void DPDChargedT::clear() { +void DPDCoulSlaterLongT::clear() { if (!_allocated) return; _allocated=false; @@ -153,15 +153,15 @@ void DPDChargedT::clear() { } template -double DPDChargedT::host_memory_usage() const { - return this->host_memory_usage_atomic()+sizeof(DPDCharged); +double DPDCoulSlaterLongT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(DPDCoulSlaterLong); } // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -int DPDChargedT::loop(const int eflag, const int vflag) { +int DPDCoulSlaterLongT::loop(const int eflag, const int vflag) { int nall = this->atom->nall(); // signal that we need to transfer extra data from the host @@ -215,7 +215,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) { } template -void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, +void DPDCoulSlaterLongT::update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), @@ -229,11 +229,11 @@ void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma // --------------------------------------------------------------------------- template -void DPDChargedT::get_extra_data(double *host_q) { +void DPDCoulSlaterLongT::get_extra_data(double *host_q) { q = host_q; } -template class DPDCharged; +template class DPDCoulSlaterLong; } diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index ef5e648571..2c8f020c8d 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -10,8 +10,8 @@ // This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) // __________________________________________________________________________ // -// begin : Jan 15, 2014 -// email : nguyentd@ornl.gov +// begin : May 28, 2024 +// email : eddy.barraud@outlook.fr // *************************************************************************** #if defined(NV_KERNEL) || defined(USE_HIP) @@ -162,7 +162,7 @@ _texture_2d( vel_tex,int4); } #endif -__kernel void k_dpd_charged(const __global numtyp4 *restrict x_, +__kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff, const int lj_types, @@ -336,7 +336,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, ans,engv); } -__kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, +__kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff_in, const __global numtyp *restrict sp_lj_in, diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index 2189c176a7..e8e413b26a 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -21,10 +21,10 @@ namespace LAMMPS_AL { template -class DPDCharged : public BaseDPD { +class DPDCoulSlaterLong : public BaseDPD { public: - DPDCharged(); - ~DPDCharged(); + DPDCoulSlaterLong(); + ~DPDCoulSlaterLong(); /// Clear any previous data and set up for a new LAMMPS run /** \param max_nbors initial number of rows in the neighbor matrix diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index f575b8455f..35350aca6d 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -22,12 +22,12 @@ using namespace std; using namespace LAMMPS_AL; -static DPDCharged DPDCMF; +static DPDCoulSlaterLong DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, +int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, @@ -93,11 +93,11 @@ int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0 return init_ok; } -void dpd_charged_gpu_clear() { +void dpd_coul_slater_long_gpu_clear() { DPDCMF.clear(); } -int ** dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, +int ** dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, @@ -112,7 +112,7 @@ int ** dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int n host_v, dtinvsqrt, seed, timestep, boxlo, prd); } -void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, @@ -125,17 +125,17 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); } -void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, +void dpd_coul_slater_long_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd) { DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma, host_cut_dpd); } -void dpd_charged_gpu_get_extra_data(double *host_q) { +void dpd_coul_slater_long_gpu_get_extra_data(double *host_q) { DPDCMF.get_extra_data(host_q); } -double dpd_charged_gpu_bytes() { +double dpd_coul_slater_long_gpu_bytes() { return DPDCMF.host_memory_usage(); } diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 46c5230f43..7e4d267045 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -41,7 +41,7 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDCharged::PairDPDCharged(LAMMPS *lmp) : Pair(lmp) +PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) { writedata = 1; ewaldflag = pppmflag = 1; @@ -51,7 +51,7 @@ PairDPDCharged::PairDPDCharged(LAMMPS *lmp) : Pair(lmp) /* ---------------------------------------------------------------------- */ -PairDPDCharged::~PairDPDCharged() +PairDPDCoulSlaterLong::~PairDPDCoulSlaterLong() { if (copymode) return; @@ -75,7 +75,7 @@ PairDPDCharged::~PairDPDCharged() /* ---------------------------------------------------------------------- */ -void PairDPDCharged::compute(int eflag, int vflag) +void PairDPDCoulSlaterLong::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; @@ -215,7 +215,7 @@ void PairDPDCharged::compute(int eflag, int vflag) allocate all arrays ------------------------------------------------------------------------- */ -void PairDPDCharged::allocate() +void PairDPDCoulSlaterLong::allocate() { int i,j; allocated = 1; @@ -246,7 +246,7 @@ void PairDPDCharged::allocate() global settings ------------------------------------------------------------------------- */ -void PairDPDCharged::settings(int narg, char **arg) +void PairDPDCoulSlaterLong::settings(int narg, char **arg) { // params : T cut_dpd seed lambda cut_coul if (narg != 5) error->all(FLERR,"Illegal pair_style command"); @@ -276,7 +276,7 @@ void PairDPDCharged::settings(int narg, char **arg) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairDPDCharged::coeff(int narg, char **arg) +void PairDPDCoulSlaterLong::coeff(int narg, char **arg) { if (narg < 4 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients"); @@ -320,7 +320,7 @@ void PairDPDCharged::coeff(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void PairDPDCharged::init_style() +void PairDPDCoulSlaterLong::init_style() { if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); @@ -353,7 +353,7 @@ void PairDPDCharged::init_style() return the DPD cutoff for uncharged ------------------------------------------------------------------------- */ -double PairDPDCharged::init_one(int i, int j) +double PairDPDCoulSlaterLong::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); @@ -380,7 +380,7 @@ double PairDPDCharged::init_one(int i, int j) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_restart(FILE *fp) +void PairDPDCoulSlaterLong::write_restart(FILE *fp) { write_restart_settings(fp); @@ -405,7 +405,7 @@ void PairDPDCharged::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairDPDCharged::read_restart(FILE *fp) +void PairDPDCoulSlaterLong::read_restart(FILE *fp) { read_restart_settings(fp); @@ -440,7 +440,7 @@ void PairDPDCharged::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_restart_settings(FILE *fp) +void PairDPDCoulSlaterLong::write_restart_settings(FILE *fp) { fwrite(&temperature,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); @@ -459,7 +459,7 @@ void PairDPDCharged::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairDPDCharged::read_restart_settings(FILE *fp) +void PairDPDCoulSlaterLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); @@ -493,7 +493,7 @@ void PairDPDCharged::read_restart_settings(FILE *fp) proc 0 writes to data file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_data(FILE *fp) +void PairDPDCoulSlaterLong::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d %g %g\n",i,a0[i][i],gamma[i][i]); @@ -503,7 +503,7 @@ void PairDPDCharged::write_data(FILE *fp) proc 0 writes all pairs to data file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_data_all(FILE *fp) +void PairDPDCoulSlaterLong::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) @@ -512,7 +512,7 @@ void PairDPDCharged::write_data_all(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairDPDCharged::single(int i, int j, int itype, int jtype, double rsq, +double PairDPDCoulSlaterLong::single(int i, int j, int itype, int jtype, double rsq, double factor_coul, double factor_dpd, double &fforce) { double r,rinv,wd,phi; @@ -555,7 +555,7 @@ double PairDPDCharged::single(int i, int j, int itype, int jtype, double rsq, return energy; } -void *PairDPDCharged::extract(const char *str, int &dim) +void *PairDPDCoulSlaterLong::extract(const char *str, int &dim) { if (strcmp(str,"cut_coul") == 0) { dim = 0; diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h index c0a1a192d3..36558ccf24 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/coul/slater/long,PairDPDCharged); +PairStyle(dpd/coul/slater/long,PairDPDCoulSlaterLong); // clang-format on #else -#ifndef LMP_PAIR_DPD_CHARGED_H -#define LMP_PAIR_DPD_CHARGED_H +#ifndef LMP_PAIR_DPD_COUL_SLATER_LONG_H +#define LMP_PAIR_DPD_COUL_SLATER_LONG_H #include "pair.h" namespace LAMMPS_NS { -class PairDPDCharged : public Pair { +class PairDPDCoulSlaterLong : public Pair { public: - PairDPDCharged(class LAMMPS *); - ~PairDPDCharged() override; + PairDPDCoulSlaterLong(class LAMMPS *); + ~PairDPDCoulSlaterLong() override; void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 2cfaa7b737..8591a894b3 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -39,30 +39,30 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition -int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, +int dpd_coul_slater_long_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); -void dpd_charged_gpu_clear(); -int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, +void dpd_coul_slater_long_gpu_clear(); +int **dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double **host_v, const double dtinvsqrt, const int seed, const int timestep, double *boxlo, double *prd); -void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, tagint *tag, double **host_v, const double dtinvsqrt, const int seed, const int timestep, const int nlocal, double *boxlo, double *prd); -void dpd_charged_gpu_get_extra_data(double *host_q); +void dpd_coul_slater_long_gpu_get_extra_data(double *host_q); -double dpd_charged_gpu_bytes(); +double dpd_coul_slater_long_gpu_bytes(); static constexpr double EPSILON = 1.0e-10; @@ -207,7 +207,7 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDChargedGPU::PairDPDChargedGPU(LAMMPS *lmp) : PairDPDCharged(lmp), gpu_mode(GPU_FORCE) +PairDPDCoulSlaterLongGPU::PairDPDCoulSlaterLongGPU(LAMMPS *lmp) : PairDPDCoulSlaterLong(lmp), gpu_mode(GPU_FORCE) { respa_enable = 0; reinitflag = 0; @@ -220,14 +220,14 @@ PairDPDChargedGPU::PairDPDChargedGPU(LAMMPS *lmp) : PairDPDCharged(lmp), gpu_mod free all arrays ------------------------------------------------------------------------- */ -PairDPDChargedGPU::~PairDPDChargedGPU() +PairDPDCoulSlaterLongGPU::~PairDPDCoulSlaterLongGPU() { - dpd_charged_gpu_clear(); + dpd_coul_slater_long_gpu_clear(); } /* ---------------------------------------------------------------------- */ -void PairDPDChargedGPU::compute(int eflag, int vflag) +void PairDPDCoulSlaterLongGPU::compute(int eflag, int vflag) { ev_init(eflag, vflag); @@ -240,7 +240,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) int *ilist, *numneigh, **firstneigh; double *q = atom->q; - dpd_charged_gpu_get_extra_data(q); + dpd_coul_slater_long_gpu_get_extra_data(q); if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; @@ -255,7 +255,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi); } inum = atom->nlocal; - firstneigh = dpd_charged_gpu_compute_n( + firstneigh = dpd_coul_slater_long_gpu_compute_n( neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time, success, atom->v, dtinvsqrt, seed, update->ntimestep, domain->boxlo, domain->prd); @@ -264,7 +264,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - dpd_charged_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + dpd_coul_slater_long_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->tag, atom->v, dtinvsqrt, seed, update->ntimestep, atom->nlocal, domain->boxlo, domain->prd); @@ -284,7 +284,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) init specific to this pair style ------------------------------------------------------------------------- */ -void PairDPDChargedGPU::init_style() +void PairDPDCoulSlaterLongGPU::init_style() { if (comm->ghost_velocity == 0) @@ -315,7 +315,7 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, + dpd_coul_slater_long_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut_dpd, cut_dpdsq, cut_slatersq, scale, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, @@ -328,15 +328,15 @@ void PairDPDChargedGPU::init_style() /* ---------------------------------------------------------------------- */ -double PairDPDChargedGPU::memory_usage() +double PairDPDCoulSlaterLongGPU::memory_usage() { double bytes = Pair::memory_usage(); - return bytes + dpd_charged_gpu_bytes(); + return bytes + dpd_coul_slater_long_gpu_bytes(); } /* ---------------------------------------------------------------------- */ -void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, +void PairDPDCoulSlaterLongGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i, j, ii, jj, jnum, itype, jtype; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h index cf3ece009a..5903391d4d 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/coul/slater/long/gpu,PairDPDChargedGPU); +PairStyle(dpd/coul/slater/long/gpu,PairDPDCoulSlaterLongGPU); // clang-format on #else -#ifndef LMP_PAIR_DPD_CHARGED_GPU_H -#define LMP_PAIR_DPD_CHARGED_GPU_H +#ifndef LMP_PAIR_DPD_COUL_SLATER_LONG_GPU_H +#define LMP_PAIR_DPD_COUL_SLATER_LONG_GPU_H #include "pair_dpd_coul_slater_long.h" namespace LAMMPS_NS { -class PairDPDChargedGPU : public PairDPDCharged { +class PairDPDCoulSlaterLongGPU : public PairDPDCoulSlaterLong { public: - PairDPDChargedGPU(LAMMPS *lmp); - ~PairDPDChargedGPU() override; + PairDPDCoulSlaterLongGPU(LAMMPS *lmp); + ~PairDPDCoulSlaterLongGPU() override; void cpu_compute(int, int, int, int, int *, int *, int **); void compute(int, int) override; void init_style() override; From f4005e350a80077b17c4164f9f7b00eec7b74625 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 07:11:56 -0400 Subject: [PATCH 242/332] update fix plumed API version check and add reminder comments to build files --- cmake/Modules/Packages/PLUMED.cmake | 2 ++ lib/plumed/Install.py | 2 ++ src/PLUMED/fix_plumed.cpp | 4 ++-- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 562379eb78..4c5a6ddcfe 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -21,6 +21,8 @@ else() set(PLUMED_CONFIG_OMP "--disable-openmp") endif() +# Note: must also adjust check for supported API versions in +# fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.1/plumed-src-2.9.1.tgz" CACHE STRING "URL for PLUMED tarball") set(PLUMED_MD5 "c3b2d31479c1e9ce211719d40e9efbd7" CACHE STRING "MD5 checksum of PLUMED tarball") diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 4713cf9196..66501a74e9 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -16,6 +16,8 @@ parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") # settings +# Note: must also adjust check for supported API versions in +# fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y version = "2.9.1" mode = "static" diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index ad7f4f3995..3ffab52f24 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -77,9 +77,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int api_version=0; p->cmd("getApiVersion",&api_version); - if ((api_version < 5) || (api_version > 9)) + if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " - "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x are tested and supported."); + "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported."); #if !defined(MPI_STUBS) // If the -partition option is activated then enable From 318b43f358424acbd9a57bd6a67d8b9c97772cfc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 15:02:43 -0400 Subject: [PATCH 243/332] update group2ndx/ndx2group docs --- doc/src/group2ndx.rst | 57 ++++++++++++++++++++++++++++++++++--------- 1 file changed, 45 insertions(+), 12 deletions(-) diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst index 8c28d43aa0..19c472e109 100644 --- a/doc/src/group2ndx.rst +++ b/doc/src/group2ndx.rst @@ -34,21 +34,54 @@ Description Write or read a Gromacs style index file in text format that associates atom IDs with the corresponding group definitions. This index file can be used with in combination with Gromacs analysis tools or to import group -definitions into the :doc:`fix colvars ` input file. It can -also be used to save and restore group definitions for static groups. +definitions into the :doc:`fix colvars ` input file. + +It can also be used to save and restore group definitions for static groups +using the individual atom IDs. This may be important if the original +group definition depends on a region or otherwise on the geometry and thus +cannot be easily recreated. + +Another application would be to import atom groups defined for Gromacs +simulation into LAMMPS. When translating Gromacs topology and geometry +data to LAMMPS. The *group2ndx* command will write group definitions to an index file. -Without specifying any group IDs, all groups will be written to the index -file. When specifying group IDs, only those groups will be written to the -index file. In order to follow the Gromacs conventions, the group *all* -will be renamed to *System* in the index file. +Without specifying any group IDs, all groups will be written to the +index file. When specifying group IDs, only those groups will be +written to the index file. In order to follow the Gromacs conventions, +the group *all* will be renamed to *System* in the index file. -The *ndx2group* command will create of update group definitions from those -stored in an index file. Without specifying any group IDs, all groups except -*System* will be read from the index file and the corresponding groups -recreated. If a group of the same name already exists, it will be completely -reset. When specifying group IDs, those groups, if present, will be read -from the index file and restored. +The *ndx2group* command will create of update group definitions from +those stored in an index file. Without specifying any group IDs, all +groups except *System* will be read from the index file and the +corresponding groups recreated. If a group of the same name already +exists, it will be completely reset. When specifying group IDs, those +groups, if present, will be read from the index file and restored. + +File Format +""""""""""" + +The file format is equivalent and compatible with what is produced by +the `Gromacs make_ndx command `_. +and follows the `Gromacs definition of an ndx file `_ + +Each group definition begins with the group name in square brackets with +blanks, e.g. \[ water \] and is then followed by the list of atom +indices, which may be spread over multiple lines. Here is a small +example file: + +.. code-block:: ini + + [ Oxygen ] + 1 4 7 + [ Hydrogen ] + 2 3 5 6 + 8 9 + [ Water ] + 1 2 3 4 5 6 7 8 9 + +The index file defines 3 groups: Oxygen, Hydrogen, and Water and the +latter happens to be the union of the first two. ---------- From 9856ef7d81c06d4a92a921e588d6167e679770eb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 16:57:22 -0400 Subject: [PATCH 244/332] better error handling when processing index files with illegal group names --- src/EXTRA-COMMAND/ndx_group.cpp | 57 ++++++++++++++++++++++++--------- 1 file changed, 42 insertions(+), 15 deletions(-) diff --git a/src/EXTRA-COMMAND/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp index 4170a9ea70..52721f9628 100644 --- a/src/EXTRA-COMMAND/ndx_group.cpp +++ b/src/EXTRA-COMMAND/ndx_group.cpp @@ -34,14 +34,16 @@ static std::string find_section(FILE *fp, const std::string &name) { char linebuf[BUFLEN]; - std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$"; - if (!name.empty()) - pattern = fmt::format("^\\s*\\[\\s+{}\\s+\\]\\s*$",name); - fgets(linebuf,BUFLEN,fp); while (!feof(fp)) { - if (utils::strmatch(linebuf,pattern)) - return Tokenizer(linebuf).as_vector()[1]; + if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { + auto words = Tokenizer(linebuf).as_vector(); + if (words.size() != 3) + throw TokenizerException("Invalid group name in index file", + utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); + if (name.empty() || (name == words[1])) + return words[1]; + } fgets(linebuf,BUFLEN,fp); } return ""; @@ -51,12 +53,15 @@ static std::vector read_section(FILE *fp, std::string &name) { char linebuf[BUFLEN]; std::vector tagbuf; - std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$"; while (fgets(linebuf,BUFLEN,fp)) { // start of new section. we are done, update "name" - if (utils::strmatch(linebuf,pattern)) { - name = Tokenizer(linebuf).as_vector()[1]; + if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { + auto words = Tokenizer(linebuf).as_vector(); + if (words.size() != 3) + throw TokenizerException("Invalid group name in index file", + utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); + name = words[1]; return tagbuf; } ValueTokenizer values(linebuf); @@ -93,12 +98,20 @@ void Ndx2Group::command(int narg, char **arg) if (narg == 1) { // restore all groups if (comm->me == 0) { - name = find_section(fp,""); - while (!name.empty()) { + try { + name = find_section(fp,""); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + while (!name.empty()) { // skip over group "all", which is called "System" in gromacs if (name == "System") { - name = find_section(fp,""); + try { + name = find_section(fp,""); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } continue; } @@ -109,7 +122,12 @@ void Ndx2Group::command(int narg, char **arg) MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); // read tags for atoms in group and broadcast - std::vector tags = read_section(fp,next); + std::vector tags; + try { + tags = read_section(fp,next); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } num = tags.size(); MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); @@ -145,7 +163,11 @@ void Ndx2Group::command(int narg, char **arg) // find named section, search from beginning of file rewind(fp); - name = find_section(fp,arg[idx]); + try { + name = find_section(fp,arg[idx]); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } utils::logmesg(lmp," {} group '{}'\n", name.size() ? "Processing" : "Skipping",arg[idx]); len = name.size()+1; @@ -154,7 +176,12 @@ void Ndx2Group::command(int narg, char **arg) MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); // read tags for atoms in group and broadcast - std::vector tags = read_section(fp,next); + std::vector tags; + try { + tags = read_section(fp,next); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } num = tags.size(); MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); From c867bb3e28eabea1f803c9d0ae205b7d561f05f5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 17:00:00 -0400 Subject: [PATCH 245/332] enable and apply clang-format --- src/EXTRA-COMMAND/group_ndx.cpp | 79 ++++++++++++------------- src/EXTRA-COMMAND/ndx_group.cpp | 102 +++++++++++++++----------------- 2 files changed, 87 insertions(+), 94 deletions(-) diff --git a/src/EXTRA-COMMAND/group_ndx.cpp b/src/EXTRA-COMMAND/group_ndx.cpp index 05a50a1596..cf6b13cb27 100644 --- a/src/EXTRA-COMMAND/group_ndx.cpp +++ b/src/EXTRA-COMMAND/group_ndx.cpp @@ -1,4 +1,3 @@ -// clang-format off // -*- c++ -*- /* ---------------------------------------------------------------------- @@ -34,12 +33,15 @@ using namespace LAMMPS_NS; static int cmptagint(const void *p1, const void *p2) { - const tagint i1 = * static_cast(p1); - const tagint i2 = * static_cast(p2); - if (i1 == i2) return 0; + const tagint i1 = *static_cast(p1); + const tagint i2 = *static_cast(p2); + if (i1 == i2) + return 0; else { - if (i1 < i2) return -1; - else return 1; + if (i1 < i2) + return -1; + else + return 1; } } @@ -49,27 +51,24 @@ void Group2Ndx::command(int narg, char **arg) { FILE *fp = nullptr; - if (narg < 1) error->all(FLERR,"Illegal group2ndx command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "group2ndx", error); - if (atom->tag_enable == 0) - error->all(FLERR,"Must have atom IDs for group2ndx command"); + if (atom->tag_enable == 0) error->all(FLERR, "Must have atom IDs for group2ndx command"); if (comm->me == 0) { fp = fopen(arg[0], "w"); if (fp == nullptr) - error->one(FLERR,"Cannot open index file for writing: {}", utils::getsyserror()); - utils::logmesg(lmp,"Writing groups to index file {}:\n",arg[0]); + error->one(FLERR, "Cannot open index file for writing: {}", utils::getsyserror()); + utils::logmesg(lmp, "Writing groups to index file {}:\n", arg[0]); } - if (narg == 1) { // write out all groups - for (int i=0; i < group->ngroup; ++i) { - write_group(fp,i); - } - } else { // write only selected groups - for (int i=1; i < narg; ++i) { + if (narg == 1) { // write out all groups + for (int i = 0; i < group->ngroup; ++i) { write_group(fp, i); } + } else { // write only selected groups + for (int i = 1; i < narg; ++i) { int gid = group->find(arg[i]); if (gid < 0) error->all(FLERR, "Non-existing group requested"); - write_group(fp,gid); + write_group(fp, gid); } } @@ -86,21 +85,21 @@ void Group2Ndx::write_group(FILE *fp, int gid) int lnum, width, cols; if (fp) { - utils::logmesg(lmp," writing group {}...",group->names[gid]); + utils::logmesg(lmp, " writing group {}...", group->names[gid]); // the "all" group in LAMMPS is called "System" in Gromacs if (gid == 0) { fputs("[ System ]\n", fp); } else { - fmt::print(fp,"[ {} ]\n", group->names[gid]); + fmt::print(fp, "[ {} ]\n", group->names[gid]); } - width = log10((double) atom->natoms)+2; + width = log10((double) atom->natoms) + 2; cols = 80 / width; } if (gcount > 0) { - const int * const mask = atom->mask; - const tagint * const tag = atom->tag; + const int *const mask = atom->mask; + const tagint *const tag = atom->tag; const int groupbit = group->bitmask[gid]; const int nlocal = atom->nlocal; int i; @@ -111,45 +110,45 @@ void Group2Ndx::write_group(FILE *fp, int gid) for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) sendlist[lnum++] = tag[i]; - int nrecv=0; + int nrecv = 0; bigint allrecv; if (comm->me == 0) { MPI_Status status; MPI_Request request; - for (i=0; i < lnum; i++) - recvlist[i] = sendlist[i]; + for (i = 0; i < lnum; i++) recvlist[i] = sendlist[i]; allrecv = lnum; - for (i=1; i < comm->nprocs; ++i) { - MPI_Irecv(recvlist+allrecv,gcount-allrecv,MPI_LMP_TAGINT,i,0, world,&request); - MPI_Send(&nrecv,0,MPI_INT,i,0,world); // block rank "i" until we are ready to receive - MPI_Wait(&request,&status); - MPI_Get_count(&status,MPI_LMP_TAGINT,&nrecv); + for (i = 1; i < comm->nprocs; ++i) { + MPI_Irecv(recvlist + allrecv, gcount - allrecv, MPI_LMP_TAGINT, i, 0, world, &request); + // block rank "i" until we are ready to receive + MPI_Send(&nrecv, 0, MPI_INT, i, 0, world); + MPI_Wait(&request, &status); + MPI_Get_count(&status, MPI_LMP_TAGINT, &nrecv); allrecv += nrecv; } // sort received list - qsort((void *)recvlist, allrecv, sizeof(tagint), cmptagint); + qsort((void *) recvlist, allrecv, sizeof(tagint), cmptagint); } else { - MPI_Recv(&nrecv,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE); - MPI_Rsend(sendlist,lnum,MPI_LMP_TAGINT,0,0,world); + MPI_Recv(&nrecv, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); + MPI_Rsend(sendlist, lnum, MPI_LMP_TAGINT, 0, 0, world); } - delete [] sendlist; + delete[] sendlist; } if (fp) { int i, j; - for (i=0, j=0; i < gcount; ++i) { - fmt::print(fp,"{:>{}}",recvlist[i],width); + for (i = 0, j = 0; i < gcount; ++i) { + fmt::print(fp, "{:>{}}", recvlist[i], width); ++j; if (j == cols) { - fputs("\n",fp); + fputs("\n", fp); j = 0; } } - if (j > 0) fputs("\n",fp); - utils::logmesg(lmp,"done\n"); + if (j > 0) fputs("\n", fp); + utils::logmesg(lmp, "done\n"); } if (gcount > 0) delete[] recvlist; } diff --git a/src/EXTRA-COMMAND/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp index 52721f9628..c5b0d3cf8a 100644 --- a/src/EXTRA-COMMAND/ndx_group.cpp +++ b/src/EXTRA-COMMAND/ndx_group.cpp @@ -1,4 +1,3 @@ -// clang-format off // -*- c++ -*- /* ---------------------------------------------------------------------- @@ -34,17 +33,16 @@ static std::string find_section(FILE *fp, const std::string &name) { char linebuf[BUFLEN]; - fgets(linebuf,BUFLEN,fp); + fgets(linebuf, BUFLEN, fp); while (!feof(fp)) { if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { auto words = Tokenizer(linebuf).as_vector(); if (words.size() != 3) throw TokenizerException("Invalid group name in index file", - utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); - if (name.empty() || (name == words[1])) - return words[1]; + utils::trim(utils::strfind(linebuf, "[^\\[^\\]]+"))); + if (name.empty() || (name == words[1])) return words[1]; } - fgets(linebuf,BUFLEN,fp); + fgets(linebuf, BUFLEN, fp); } return ""; } @@ -54,19 +52,18 @@ static std::vector read_section(FILE *fp, std::string &name) char linebuf[BUFLEN]; std::vector tagbuf; - while (fgets(linebuf,BUFLEN,fp)) { + while (fgets(linebuf, BUFLEN, fp)) { // start of new section. we are done, update "name" if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { auto words = Tokenizer(linebuf).as_vector(); if (words.size() != 3) throw TokenizerException("Invalid group name in index file", - utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); + utils::trim(utils::strfind(linebuf, "[^\\[^\\]]+"))); name = words[1]; return tagbuf; } ValueTokenizer values(linebuf); - while (values.has_next()) - tagbuf.push_back(values.next_tagint()); + while (values.has_next()) tagbuf.push_back(values.next_tagint()); } // set empty name to indicate end of file name = ""; @@ -82,24 +79,22 @@ void Ndx2Group::command(int narg, char **arg) FILE *fp; std::string name, next; - if (narg < 1) error->all(FLERR,"Illegal ndx2group command"); - if (atom->tag_enable == 0) - error->all(FLERR,"Must have atom IDs for ndx2group command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "ndx2group", error); + if (atom->tag_enable == 0) error->all(FLERR, "Must have atom IDs for ndx2group command"); if (atom->map_style == Atom::MAP_NONE) - error->all(FLERR,"Must have an atom map for ndx2group command"); + error->all(FLERR, "Must have an atom map for ndx2group command"); if (comm->me == 0) { fp = fopen(arg[0], "r"); if (fp == nullptr) - error->one(FLERR,"Cannot open index file for reading: {}", - utils::getsyserror()); - utils::logmesg(lmp,"Reading groups from index file {}:\n",arg[0]); + error->one(FLERR, "Cannot open index file for reading: {}", utils::getsyserror()); + utils::logmesg(lmp, "Reading groups from index file {}:\n", arg[0]); } - if (narg == 1) { // restore all groups + if (narg == 1) { // restore all groups if (comm->me == 0) { try { - name = find_section(fp,""); + name = find_section(fp, ""); } catch (std::exception &e) { error->one(FLERR, e.what()); } @@ -108,95 +103,94 @@ void Ndx2Group::command(int narg, char **arg) // skip over group "all", which is called "System" in gromacs if (name == "System") { try { - name = find_section(fp,""); + name = find_section(fp, ""); } catch (std::exception &e) { error->one(FLERR, e.what()); } continue; } - utils::logmesg(lmp," Processing group '{}'\n",name); - len = name.size()+1; - MPI_Bcast(&len,1,MPI_INT,0,world); + utils::logmesg(lmp, " Processing group '{}'\n", name); + len = name.size() + 1; + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len > 1) { - MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); + MPI_Bcast((void *) name.c_str(), len, MPI_CHAR, 0, world); // read tags for atoms in group and broadcast std::vector tags; try { - tags = read_section(fp,next); + tags = read_section(fp, next); } catch (std::exception &e) { error->one(FLERR, e.what()); } num = tags.size(); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); - create(name,tags); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + MPI_Bcast((void *) tags.data(), num, MPI_LMP_TAGINT, 0, world); + create(name, tags); name = next; } } len = -1; - MPI_Bcast(&len,1,MPI_INT,0,world); + MPI_Bcast(&len, 1, MPI_INT, 0, world); } else { while (true) { - MPI_Bcast(&len,1,MPI_INT,0,world); + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len < 0) break; if (len > 1) { char *buf = new char[len]; - MPI_Bcast(buf,len,MPI_CHAR,0,world); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); + MPI_Bcast(buf, len, MPI_CHAR, 0, world); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); tagint *tbuf = new tagint[num]; - MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world); - create(buf,std::vector(tbuf,tbuf+num)); + MPI_Bcast(tbuf, num, MPI_LMP_TAGINT, 0, world); + create(buf, std::vector(tbuf, tbuf + num)); delete[] buf; delete[] tbuf; } } } - } else { // restore selected groups + } else { // restore selected groups - for (int idx=1; idx < narg; ++idx) { + for (int idx = 1; idx < narg; ++idx) { if (comm->me == 0) { // find named section, search from beginning of file rewind(fp); try { - name = find_section(fp,arg[idx]); + name = find_section(fp, arg[idx]); } catch (std::exception &e) { error->one(FLERR, e.what()); } - utils::logmesg(lmp," {} group '{}'\n", name.size() - ? "Processing" : "Skipping",arg[idx]); - len = name.size()+1; - MPI_Bcast(&len,1,MPI_INT,0,world); + utils::logmesg(lmp, " {} group '{}'\n", name.size() ? "Processing" : "Skipping", arg[idx]); + len = name.size() + 1; + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len > 1) { - MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); + MPI_Bcast((void *) name.c_str(), len, MPI_CHAR, 0, world); // read tags for atoms in group and broadcast std::vector tags; try { - tags = read_section(fp,next); + tags = read_section(fp, next); } catch (std::exception &e) { error->one(FLERR, e.what()); } num = tags.size(); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); - create(name,tags); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + MPI_Bcast((void *) tags.data(), num, MPI_LMP_TAGINT, 0, world); + create(name, tags); name = next; } } else { - MPI_Bcast(&len,1,MPI_INT,0,world); + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len > 1) { char *buf = new char[len]; - MPI_Bcast(buf,len,MPI_CHAR,0,world); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); + MPI_Bcast(buf, len, MPI_CHAR, 0, world); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); tagint *tbuf = new tagint[num]; - MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world); - create(buf,std::vector(tbuf,tbuf+num)); + MPI_Bcast(tbuf, num, MPI_LMP_TAGINT, 0, world); + create(buf, std::vector(tbuf, tbuf + num)); delete[] buf; delete[] tbuf; } @@ -216,11 +210,11 @@ void Ndx2Group::create(const std::string &name, const std::vector &tags) // map from global to local const int nlocal = atom->nlocal; - int *flags = (int *)calloc(nlocal,sizeof(int)); - for (bigint i=0; i < (int)tags.size(); ++i) { + int *flags = (int *) calloc(nlocal, sizeof(int)); + for (bigint i = 0; i < (int) tags.size(); ++i) { const int id = atom->map(tags[i]); if (id < nlocal && id >= 0) flags[id] = 1; } - group->create(name,flags); + group->create(name, flags); free(flags); } From ab800b4e26600218fa9bb289e78a6d4cc91d46c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 17:23:05 -0400 Subject: [PATCH 246/332] skip over groups with whitepsace in their name so we don't create illegal index files --- src/EXTRA-COMMAND/group_ndx.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/EXTRA-COMMAND/group_ndx.cpp b/src/EXTRA-COMMAND/group_ndx.cpp index cf6b13cb27..1dc0d3af97 100644 --- a/src/EXTRA-COMMAND/group_ndx.cpp +++ b/src/EXTRA-COMMAND/group_ndx.cpp @@ -84,6 +84,10 @@ void Group2Ndx::write_group(FILE *fp, int gid) bigint gcount = group->count(gid); int lnum, width, cols; + if (utils::strmatch(group->names[gid], "\\s+")) { + if (fp) utils::logmesg(lmp, " skipping group {}...done", group->names[gid]); + return; + } if (fp) { utils::logmesg(lmp, " writing group {}...", group->names[gid]); From 88ccaeddc1a826b9f4e122b19120ac5da4fb8ccf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 06:58:26 -0400 Subject: [PATCH 247/332] always return initialized data when extracting per-type info --- src/REAXFF/pair_reaxff.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 99f7510a49..b9f4f6c838 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -694,24 +694,28 @@ void *PairReaxFF::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"chi") == 0 && chi) { + chi[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) chi[i] = api->system->reax_param.sbp[map[i]].chi; else chi[i] = 0.0; return (void *) chi; } if (strcmp(str,"eta") == 0 && eta) { + eta[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) eta[i] = api->system->reax_param.sbp[map[i]].eta; else eta[i] = 0.0; return (void *) eta; } if (strcmp(str,"gamma") == 0 && gamma) { + gamma[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) gamma[i] = api->system->reax_param.sbp[map[i]].gamma; else gamma[i] = 0.0; return (void *) gamma; } if (strcmp(str,"bcut_acks2") == 0 && bcut_acks2) { + bcut_acks2[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) bcut_acks2[i] = api->system->reax_param.sbp[map[i]].bcut_acks2; else bcut_acks2[i] = 0.0; From 5e72dc0d6bc9f1024f5aa8e2ed20f8f811c8f790 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 06:59:12 -0400 Subject: [PATCH 248/332] error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid --- src/REAXFF/fix_qeq_reaxff.cpp | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 2c3089b5e8..44dd74b9a7 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -205,6 +205,7 @@ int FixQEqReaxFF::setmask() void FixQEqReaxFF::pertype_parameters(char *arg) { + const int ntypes = atom->ntypes; if (utils::strmatch(arg,"^reaxff")) { reaxflag = 1; Pair *pair = force->pair_match("^reaxff",0); @@ -214,15 +215,20 @@ void FixQEqReaxFF::pertype_parameters(char *arg) chi = (double *) pair->extract("chi",tmp); eta = (double *) pair->extract("eta",tmp); gamma = (double *) pair->extract("gamma",tmp); - if (chi == nullptr || eta == nullptr || gamma == nullptr) - error->all(FLERR, "Fix qeq/reaxff could not extract params from pair reaxff"); + if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) + error->all(FLERR, "Fix qeq/reaxff could not extract all QEq parameters from pair reaxff"); + for (int i = 1; i <= ntypes; ++i) { + if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + } return; } else if (utils::strmatch(arg,"^reax/c")) { error->all(FLERR, "Fix qeq/reaxff keyword 'reax/c' is obsolete; please use 'reaxff'"); + } else { + error->all(FLERR, "Unknown fix qeq/reaxff keyword {}", arg); } reaxflag = 0; - const int ntypes = atom->ntypes; memory->create(chi,ntypes+1,"qeq/reaxff:chi"); memory->create(eta,ntypes+1,"qeq/reaxff:eta"); From 3d1f933e2117dc660a3e9db3fd23a5470619beaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 07:05:29 -0400 Subject: [PATCH 249/332] port QEq parameter check from fix qeq/reaxff to fix qeq/shielded --- src/QEQ/fix_qeq_shielded.cpp | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 6987732048..99d5689808 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -70,14 +70,19 @@ void FixQEqShielded::init() void FixQEqShielded::extract_reax() { - Pair *pair = force->pair_match("^reax..", 0); - if (pair == nullptr) error->all(FLERR, "No pair reaxff for fix qeq/shielded"); + const int ntypes = atom->ntypes; + Pair *pair = force->pair_match("^reaxff", 0); + if (pair == nullptr) error->all(FLERR, "No reaxff pair style for fix qeq/shielded"); int tmp; chi = (double *) pair->extract("chi", tmp); eta = (double *) pair->extract("eta", tmp); gamma = (double *) pair->extract("gamma", tmp); - if (chi == nullptr || eta == nullptr || gamma == nullptr) - error->all(FLERR, "Fix qeq/shielded could not extract params from pair reaxff"); + if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) + error->all(FLERR, "Fix qeq/shielded could not extract all QEq parameters from pair reaxff"); + for (int i = 1; i <= ntypes; ++i) { + if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + } } // clang-format off From 41227e0e93fd8dcc31515a0db37d4ec1f5721df6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 08:35:18 -0400 Subject: [PATCH 250/332] apply param per type check only on atom types in fix group --- src/QEQ/fix_qeq_shielded.cpp | 37 ++++++++++++++++++++++++++--------- src/REAXFF/fix_qeq_reaxff.cpp | 20 ++++++++++++++----- 2 files changed, 43 insertions(+), 14 deletions(-) diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 99d5689808..2e653b9226 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -55,34 +55,53 @@ void FixQEqShielded::init() neighbor->add_request(this, NeighConst::REQ_FULL); - int ntypes = atom->ntypes; + const int ntypes = atom->ntypes; memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); init_shielding(); - int i; - for (i = 1; i <= ntypes; i++) { - if (gamma[i] == 0.0) error->all(FLERR, "Invalid param file for fix qeq/shielded"); + // check if valid parameters for all atom types in the fix group are provided + const int *type = atom->type; + const int *mask = atom->mask; + int tmp = 0, tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if (gamma[type[i]] == 0.0) + tmp = type[i]; + } } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "Invalid QEq parameters for atom type {} provided", tmp_all); } /* ---------------------------------------------------------------------- */ void FixQEqShielded::extract_reax() { - const int ntypes = atom->ntypes; + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + const int *type = atom->type; + Pair *pair = force->pair_match("^reaxff", 0); if (pair == nullptr) error->all(FLERR, "No reaxff pair style for fix qeq/shielded"); - int tmp; + int tmp, tmp_all; chi = (double *) pair->extract("chi", tmp); eta = (double *) pair->extract("eta", tmp); gamma = (double *) pair->extract("gamma", tmp); if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) error->all(FLERR, "Fix qeq/shielded could not extract all QEq parameters from pair reaxff"); - for (int i = 1; i <= ntypes; ++i) { - if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) - error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + + tmp = tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if ((chi[type[i]] == 0.0) && (eta[type[i]] == 0.0) && (gamma[type[i]] == 0.0)) + tmp = type[i]; + } } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", tmp_all); } // clang-format off diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 44dd74b9a7..e6d5315823 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -205,22 +205,31 @@ int FixQEqReaxFF::setmask() void FixQEqReaxFF::pertype_parameters(char *arg) { - const int ntypes = atom->ntypes; + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + const int *type = atom->type; + if (utils::strmatch(arg,"^reaxff")) { reaxflag = 1; Pair *pair = force->pair_match("^reaxff",0); if (!pair) error->all(FLERR,"No reaxff pair style for fix qeq/reaxff"); - int tmp; + int tmp, tmp_all; chi = (double *) pair->extract("chi",tmp); eta = (double *) pair->extract("eta",tmp); gamma = (double *) pair->extract("gamma",tmp); if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) error->all(FLERR, "Fix qeq/reaxff could not extract all QEq parameters from pair reaxff"); - for (int i = 1; i <= ntypes; ++i) { - if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) - error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + tmp = tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if ((chi[type[i]] == 0.0) && (eta[type[i]] == 0.0) && (gamma[type[i]] == 0.0)) + tmp = type[i]; + } } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", tmp_all); return; } else if (utils::strmatch(arg,"^reax/c")) { error->all(FLERR, "Fix qeq/reaxff keyword 'reax/c' is obsolete; please use 'reaxff'"); @@ -230,6 +239,7 @@ void FixQEqReaxFF::pertype_parameters(char *arg) reaxflag = 0; + const int ntypes = atom->ntypes; memory->create(chi,ntypes+1,"qeq/reaxff:chi"); memory->create(eta,ntypes+1,"qeq/reaxff:eta"); memory->create(gamma,ntypes+1,"qeq/reaxff:gamma"); From 43cc8696ddb7e9655ec1d8fdc997a2477e0e6be5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 08:46:18 -0400 Subject: [PATCH 251/332] mention that verlet/split is not available for TIP4P --- doc/src/run_style.rst | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index d2e47c0884..a36e2bf666 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -327,10 +327,12 @@ Restrictions """""""""""" The *verlet/split* style can only be used if LAMMPS was built with the -REPLICA package. Correspondingly the *respa/omp* style is available +REPLICA package. Correspondingly the *respa/omp* style is available only if the OPENMP package was included. See the :doc:`Build package -` page for more info. It is not compatible with -kspace styles from the INTEL package. +` page for more info. + +Run style *verlet/split* It is not compatible with kspace styles from +the INTEL package and it is not compatible with any TIP4P styles. Whenever using rRESPA, the user should experiment with trade-offs in speed and accuracy for their system, and verify that they are From 740b206e7fbf9fb6de0e9d5c53c90c15ac13d843 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 18 Jun 2024 11:04:47 -0600 Subject: [PATCH 252/332] Tightened up the definitions of deltamu's and conc's --- doc/src/fix_sgcmc.rst | 31 +++++++++++++++---------------- 1 file changed, 15 insertions(+), 16 deletions(-) diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index 6be5cd2e1a..a4a9249a6f 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -15,7 +15,7 @@ Syntax * every_nsteps = number of MD steps between MC cycles * swap_fraction = fraction of a full MC cycle carried out at each call (a value of 1.0 will perform as many trial moves as there are atoms) * temperature = temperature that enters Boltzmann factor in Metropolis criterion (usually the same as MD temperature) -* deltamu = chemical potential difference(s) (`N-1` values must be provided, with `N` being the number of elements) +* deltamu = `N-1` chemical potential differences :math:`\mu_1-\mu_2, \ldots, \mu_1-\mu_N` (`N` is the number of atom types) * Zero or more keyword/value pairs may be appended to fix definition line: .. parsed-literal:: @@ -23,7 +23,7 @@ Syntax keyword = *variance* or *randseed* or *window_moves* or *window_size* *variance* kappa conc1 [conc2] ... [concN] kappa = variance constraint parameter - conc1,conc2,... = target concentration(s) in the range 0.0-1.0 (*N-1* values must be provided, with *N* being the number of elements) + `c_2`, `c_3`,..., `c_N` = `N-1` target concentration fractions *randseed* N N = seed for pseudo random number generator *window_moves* N @@ -90,11 +90,10 @@ the simulation, e.g., to speed up equilibration at low temperatures. ------------ -The parameter *deltamu* is used to set the chemical potential difference -in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). By -convention it is the difference of the chemical potentials of elements -`B`, `C` ..., with respect to element A. When the simulation includes -`N` elements, `N-1` values must be specified. +The parameter *deltamu* is used to set the chemical potential differences +in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). +The `N-1` differences are defined as :math:`\mu_1-\mu_2, \ldots, \mu_1-\mu_N`, +where `N` is the number of atom types. ------------ @@ -104,12 +103,12 @@ the effective average constraint in the parallel VC-SGC MC algorithm (parameter :math:`\delta\mu_0` in Eq. (20) of :ref:`Sadigh1 `). The parameter *kappa* specifies the variance constraint (see Eqs. (20-21) in :ref:`Sadigh1 `). - -The parameter *conc* sets the target concentration (parameter -:math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `). The atomic -concentrations refer to components `B`, `C` ..., with `A` being set -automatically. When the simulation includes `N` elements, `N-1` -concentration values must be specified. +The parameter *conc* sets the `N-1` target atomic concentration +fractions (parameter :math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `) +:math:`0 \le c_2, \ldots, c_N \le 1`, with +:math:`c_1 = 1 - \Sigma_{i=2}^N c_i`. +When the simulation includes `N` atom types (elements), +`N-1` concentration values must be specified. ------------ @@ -143,10 +142,10 @@ components of the vector represent the following quantities: * 1 = The absolute number of accepted trial swaps during the last MC step * 2 = The absolute number of rejected trial swaps during the last MC step -* 3 = The current global concentration of species *A* (= number of atoms of type 1 / total number of atoms) -* 4 = The current global concentration of species *B* (= number of atoms of type 2 / total number of atoms) +* 3 = Current global concentration `c_1` (= number of atoms of type 1 / total number of atoms) +* 4 = Current global concentration `c_2` (= number of atoms of type 2 / total number of atoms) * ... -* N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms) +* N+2: Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms) The vector values calculated by this fix are "intensive". From d54f38ff629e2ca8b610af7d73ebaf5a75e35841 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 20:46:32 -0400 Subject: [PATCH 253/332] whitespace --- doc/src/fix_sgcmc.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index a4a9249a6f..51ec572a47 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -105,7 +105,7 @@ the effective average constraint in the parallel VC-SGC MC algorithm (see Eqs. (20-21) in :ref:`Sadigh1 `). The parameter *conc* sets the `N-1` target atomic concentration fractions (parameter :math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `) -:math:`0 \le c_2, \ldots, c_N \le 1`, with +:math:`0 \le c_2, \ldots, c_N \le 1`, with :math:`c_1 = 1 - \Sigma_{i=2}^N c_i`. When the simulation includes `N` atom types (elements), `N-1` concentration values must be specified. From 19a83135786765fecca1af73238bc359cfe29ac0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:13:14 -0400 Subject: [PATCH 254/332] switch proc_grid to procgrid with backward compatibility for PyLammps --- python/lammps/core.py | 2 +- python/lammps/pylammps.py | 2 +- src/library.cpp | 9 ++++----- unittest/python/python-commands.py | 4 ++-- 4 files changed, 8 insertions(+), 9 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 497d8efc20..8966a77440 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -891,7 +891,7 @@ class lammps(object): # set length of vector for items that are not a scalar vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3, 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3, - 'special_lj':4, 'special_coul':4, 'proc_grid':3 } + 'special_lj':4, 'special_coul':4, 'procgrid':3 } if name in vec_dict: veclen = vec_dict[name] elif name == 'respa_dt': diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 519b1e323c..96384255c2 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -796,7 +796,7 @@ class PyLammps(object): comm = {} comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") - comm['proc_grid'] = self.lmp.extract_global("proc_grid") + comm['proc_grid'] = comm['procgrid'] = self.lmp.extract_global("procgrid") idx = self.lmp.extract_setting("comm_style") comm['comm_style'] = ('brick', 'tiled')[idx] idx = self.lmp.extract_setting("comm_style") diff --git a/src/library.cpp b/src/library.cpp index 4fbfbe332b..71cf01eff2 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1407,7 +1407,7 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"proc_grid") == 0) return LAMMPS_INT; + if (strcmp(name,"procgrid") == 0) return LAMMPS_INT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; @@ -1626,7 +1626,7 @@ report the "native" data type. The following tables are provided: - double - 1 - triclinic tilt factor. See :doc:`Howto_triclinic`. - * - proc_grid + * - procgrid - int - 3 - processor count assigned to each dimension of 3d grid. See :doc:`processors`. @@ -1887,9 +1887,8 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; - if ((lmp->comm->layout == Comm::LAYOUT_UNIFORM || - lmp->comm->layout == Comm::LAYOUT_NONUNIFORM) && - (strcmp(name,"proc_grid") == 0)) + if (((lmp->comm->layout == Comm::LAYOUT_UNIFORM) || + (lmp->comm->layout == Comm::LAYOUT_NONUNIFORM)) && (strcmp(name,"procgrid") == 0)) return (void *) &lmp->comm->procgrid; if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms; diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index c007cc8014..3a222dde5a 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -660,11 +660,11 @@ create_atoms 1 single & self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) # processor grid - self.assertEqual(self.lmp.extract_global("proc_grid"), [1,1,1]) + self.assertEqual(self.lmp.extract_global("procgrid"), [1,1,1]) self.lmp.command("comm_style tiled") self.lmp.command("run 0 post no") self.lmp.command("balance 0.1 rcb") - self.assertEqual(self.lmp.extract_global("proc_grid"), None) + self.assertEqual(self.lmp.extract_global("procgrid"), None) def test_create_atoms(self): self.lmp.command("boundary f p m") From 2a132dfe8fee25e36424c61dc5fdca2adca2fdb6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:13:33 -0400 Subject: [PATCH 255/332] add tests for PyLammps to check new exports --- unittest/python/python-pylammps.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/unittest/python/python-pylammps.py b/unittest/python/python-pylammps.py index 9e691b1b8c..3a7f0dc9cf 100644 --- a/unittest/python/python-pylammps.py +++ b/unittest/python/python-pylammps.py @@ -119,6 +119,10 @@ class PythonPyLammps(unittest.TestCase): self.assertEqual(self.pylmp.communication.comm_style,'brick') self.assertEqual(self.pylmp.communication.comm_layout,'uniform') self.assertEqual(self.pylmp.communication.nprocs,1) + self.assertEqual(self.pylmp.communication.nthreads,1) + self.assertEqual(self.pylmp.communication.procgrid,[1,1,1]) + self.assertEqual(self.pylmp.communication.proc_grid,[1,1,1]) + self.assertEqual(self.pylmp.communication.ghost_velocity,0) self.assertEqual(len(self.pylmp.computes),3) self.assertEqual(self.pylmp.computes[0]['name'], 'thermo_temp') self.assertEqual(self.pylmp.computes[0]['style'], 'temp') @@ -137,6 +141,11 @@ class PythonPyLammps(unittest.TestCase): self.assertEqual(self.pylmp.fixes[0]['group'], 'all') self.pylmp.group('none','empty') self.assertEqual(len(self.pylmp.groups),2) + self.pylmp.comm_style('tiled') + self.pylmp.mass('*',1.0) + self.pylmp.run('0','post','no') + self.pylmp.balance(0.1,'rcb') + self.assertEqual(self.pylmp.communication.procgrid,None) if __name__ == "__main__": unittest.main() From 71b38521c55c83a316eadb58edbc41318d87618c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:21:20 -0400 Subject: [PATCH 256/332] reformat and remove duplicate NP_MULTI_OLD flags --- src/OPENMP/npair_skip_omp.h | 40 +++++++++++++------------------------ 1 file changed, 14 insertions(+), 26 deletions(-) diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index cdacad3742..ddfdb9f055 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -19,74 +19,62 @@ NPairStyle(skip/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_OMP); + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | + NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); NPairStyle(skip/trim/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/respa/omp, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/size/omp, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/omp, NPairSkipTrimSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/oneside/omp, NPairSkipTrimSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | + NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/ghost/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST); // clang-format off #endif From 83a024b26bfcb1655208138da90de3a8b8121227 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:41:34 -0400 Subject: [PATCH 257/332] add force style test --- .../tests/mol-pair-dpd_coul_slater_long.yaml | 99 +++++++++++++++++++ 1 file changed, 99 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml diff --git a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml new file mode 100644 index 0000000000..ea6e026fe2 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml @@ -0,0 +1,99 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Tue Jun 18 21:32:14 2024 +epsilon: 5e-13 +skip_tests: gpu intel kokkos_omp single +prerequisites: ! | + atom full + pair dpd/coul/slater/long + kspace ewald +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on + comm_modify vel yes + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +post_commands: ! "" +input_file: in.fourmol +pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0 +pair_coeff: ! | + * * 0.4 4.0 yes + 1 1 0.4 4.0 yes + 2 2 0.1 2.0 no + 2 4 0.1 1.0 + 3 3 0.4 3.2 yes + 4 4 0.3 3.1 yes + 5 5 0.3 3.1 yes +extract: ! "" +natoms: 29 +init_vdwl: 50.81607024833933 +init_coul: 246.30486150616926 +init_stress: ! |2- + 3.8847917252197334e+01 6.0909421169945198e+01 1.3177337627459440e+01 -2.5125674673037557e-01 -2.6831071031318483e+01 -1.5576430133730318e+01 +init_forces: ! |2 + 1 1.7431218673076398e+00 -3.3508607597652662e-01 -2.4777022847678101e+00 + 2 4.3303449895107429e+00 -4.7270196423904629e+00 8.9179383719117788e-01 + 3 -3.0026241136767506e-01 1.4898682537669559e+00 -2.9373470062765152e+00 + 4 5.2673340332969785e+00 -4.7092409943919726e+00 -1.4235077704192447e+00 + 5 -6.8022719083087080e-01 5.7354131392205714e+00 -3.4748110565769061e+00 + 6 -3.8215670358728731e+00 2.7445299161598462e+00 -2.7043379570240411e+00 + 7 -3.3428118289029851e+00 2.6368994495618775e-01 4.1564102694578011e+00 + 8 -7.7861329310896457e+00 8.2082649420572917e-01 4.8567883896169803e+00 + 9 3.1057899939121918e+00 -3.9223414133714560e+00 8.4873882988538636e+00 + 10 -4.1521241974355734e+00 2.6307631121111197e-01 3.4593985187994503e+00 + 11 1.8308032335061764e+00 2.2688626790466668e+00 2.1488881927591183e-01 + 12 -3.8361154861853802e-01 9.7381188622448867e-01 -2.9002001998530074e+00 + 13 3.7110360694271507e+00 -6.0293319508894081e+00 -3.2353735026836565e+00 + 14 -7.1298424060686427e-01 2.4558730338472174e+00 -1.4114476204389881e+00 + 15 6.4421713828496296e-01 2.6560445474171779e+00 4.1805189129601663e+00 + 16 2.4609814411173456e+00 1.0005691236622609e+00 -1.3310794681660751e+00 + 17 4.3419008357709892e+00 3.5242769399360668e-01 -3.0595452598808506e+00 + 18 -8.6307586369950978e-02 8.2040370677288337e+00 -5.3929118878835798e+00 + 19 6.1879926571299937e-01 2.5540397129551908e+00 1.5642703712618800e+00 + 20 -3.0582098014826045e+00 -4.2726657137759743e+00 3.7804333126216734e+00 + 21 3.4138725239637657e+00 -2.8998556794986174e+00 -3.3216284249543198e+00 + 22 8.3753401659388671e-01 6.0848461632864803e-01 5.5206263511303710e-01 + 23 1.6137939864950199e+00 -1.9075657957633927e+00 -1.1740851854919403e+00 + 24 -9.2620994683392499e-01 -3.2450229700911435e+00 -8.0867271168075465e+00 + 25 -1.3940090389654722e+00 5.2843663545938764e+00 3.5772359574449069e+00 + 26 3.9218467465706744e-02 1.1015801783435457e+00 1.8824821245496248e+00 + 27 -2.4611420161719555e+00 -1.9453626284928394e+00 -3.3205056628962853e-01 + 28 1.4062959703817013e+00 -1.5914533664642678e+00 2.6909036096293515e+00 + 29 -6.2594440581983282e+00 -3.1925547225558533e+00 2.9681802507382837e+00 +run_vdwl: 50.80969849155796 +run_coul: 246.30257595743123 +run_stress: ! |2- + 2.5169432057277767e+01 1.3291837479686518e+02 7.8314082956801457e+01 1.4188397409481186e+00 4.7717966551748061e+00 -6.3215212489343497e-01 +run_forces: ! |2 + 1 -6.3863580151106092e-01 6.6929475226486339e+00 3.7704563748664892e+00 + 2 -4.3037556793948211e+00 9.5723509028532272e-02 -2.0030241717125286e+00 + 3 -1.2783833512172147e+00 1.7381921345191331e+00 -6.4662583653508925e+00 + 4 2.4827815076802873e+00 1.3730024199636431e-01 -2.0006851631917272e-01 + 5 4.7603332815631365e+00 -2.2528146831857900e+00 -3.4274535000597357e+00 + 6 -1.2817868583433294e+00 -5.9968609698691075e+00 -3.2762169423954415e+00 + 7 -6.6867815106826880e+00 -7.6943923258643654e-01 -2.6780134761760793e-01 + 8 -3.3343023480304996e+00 6.4339698400391008e+00 -6.4172530505932164e+00 + 9 -3.8353029345585190e+00 9.8394636146294001e+00 1.9174283216744969e+00 + 10 -2.7100348949081012e+00 1.4548533898989857e-01 -7.4888242419930628e-01 + 11 -3.5716272980494614e+00 -5.6333424874513238e-01 -1.7669409895579073e+00 + 12 8.7749889216756269e+00 -3.0182112894280873e+00 2.3328096163511405e+00 + 13 -7.1201394227081138e+00 8.5405234502858711e+00 4.5843737570467056e+00 + 14 -8.7413969567458588e-02 -3.7153733247848848e+00 -3.2874441379609167e+00 + 15 4.3120572612995609e+00 1.7256832039357071e+00 3.3428599179267393e-01 + 16 3.8021838909677803e+00 -1.3766365519719326e+01 2.2813835507927651e+00 + 17 4.9734505785815566e+00 -2.4146919042613795e+00 1.8287742974940246e+00 + 18 -1.7572559387593672e-03 3.8187261679342619e+00 -1.0584087358440382e+00 + 19 1.0838708527692988e+00 -6.6703633150528441e-01 -4.6973954164255893e-01 + 20 1.1923743451913014e+00 1.7419734493475330e+00 -3.6369159702300224e-01 + 21 2.3316248125417141e+00 -1.0849270685777668e+00 -3.2073997386907678e+00 + 22 2.6135216134985972e+00 -1.1025272637629011e+00 4.8873485142461329e-02 + 23 -1.2854577922712009e+00 -2.9253148869589518e+00 -4.6563146954583601e-01 + 24 -1.4021980080098731e-01 1.9672435672875048e+00 3.1379645935988041e+00 + 25 1.9085702323304496e+00 5.2270676739892066e+00 7.3556254244703823e+00 + 26 8.7357677171207004e-01 -1.1308292622526788e+00 -8.0741590972110988e-01 + 27 -1.1543680887940906e+00 -9.4513879574846338e-01 1.0062759048570287e+00 + 28 2.3730888896530073e+00 -1.9664779055036602e-01 1.0051483653476245e+00 + 29 -4.0524559526880868e+00 -7.5547871426945932e+00 4.6302307547994435e+00 +... From 0aff26705cfd5b72496e0c63b4c6f73414218c7d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 10:40:19 -0400 Subject: [PATCH 258/332] correct force style input --- .../force-styles/tests/mol-pair-dpd_coul_slater_long.yaml | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml index ea6e026fe2..e75defbf16 100644 --- a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml +++ b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml @@ -12,10 +12,10 @@ pre_commands: ! | variable newton_pair delete variable newton_pair index on comm_modify vel yes +post_commands: ! | kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no -post_commands: ! "" input_file: in.fourmol pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0 pair_coeff: ! | @@ -26,7 +26,11 @@ pair_coeff: ! | 3 3 0.4 3.2 yes 4 4 0.3 3.1 yes 5 5 0.3 3.1 yes -extract: ! "" +extract: ! | + cut_coul 0 + lamda 0 + a0 2 + gamma 2 natoms: 29 init_vdwl: 50.81607024833933 init_coul: 246.30486150616926 From 6ada6b7bf23e2e3459a05e73776f2c3825aa160b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 11:00:21 -0400 Subject: [PATCH 259/332] update example for dpd/coul/slater/long --- .../data.dpd_coul_slater_long | 779 ++++++++++++++++++ .../in.dpd_coul_slater_long | 68 +- .../log.19Jun24.dpd_coul_slater.g++.1 | 147 ++++ .../log.19Jun24.dpd_coul_slater.g++.4 | 147 ++++ 4 files changed, 1089 insertions(+), 52 deletions(-) create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long new file mode 100644 index 0000000000..91ddddf4ec --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long @@ -0,0 +1,779 @@ +LAMMPS data file via write_data, version 17 Apr 2024, timestep = 1394, units = lj + +375 atoms +3 atom types + +0 5 xlo xhi +0 5 ylo yhi +0 5 zlo zhi + +Masses + +1 1 +2 1 +3 1 + +PairIJ Coeffs # dpd/coul/slater/long + +1 1 78 4.5 yes 1 +1 2 78 4.5 yes 1 +1 3 78 4.5 yes 1 +2 2 78 4.5 no 1 +2 3 78 4.5 no 1 +3 3 78 4.5 no 1 + +Atoms # full + +189 0 1 0 0.8621554018960034 1.5213257556560191 0.4064444607843129 0 1 0 +107 0 1 0 2.040249318291146 0.3862591116608294 1.8661957131854634 0 0 0 +253 0 1 0 3.511834308089607 0.7338273870464224 0.801173549802059 0 1 1 +163 0 1 0 2.303289649738226 0.6809493239075631 0.7383435796468727 0 1 0 +26 0 1 0 0.03534770106704549 1.4889933012536283 1.4815498922617432 0 0 0 +27 0 1 0 4.170525658289272 1.8438490221677797 2.1918634082517614 -1 0 0 +56 0 1 0 2.9501314702448633 2.322938987390429 0.6158870411938201 0 0 0 +167 0 1 0 1.948558457807243 0.1261294591496785 0.039492485708843984 0 1 0 +364 0 3 -1 4.538825953029656 0.2655458359259118 2.131668601530241 0 1 0 +61 0 1 0 4.645784299395809 0.3574274125207269 1.7056474795918568 -1 0 0 +222 0 1 0 4.41481966340897 2.262979887349817 1.1679075968940398 0 0 0 +332 0 2 1 3.853874714249102 0.1758912358513287 0.8799773810713412 0 1 0 +1 0 1 0 4.608301143657016 1.4090100132224024 1.218887039455649 -1 0 0 +319 0 2 1 3.732213186171727 0.981827023519373 2.3857377768158727 -1 0 0 +53 0 1 0 2.380311878254328 0.953677113042391 1.8268738776443192 0 0 0 +68 0 1 0 0.33279009298924916 1.0106375746131884 0.7038515854567269 0 0 0 +220 0 1 0 1.1094848303775686 2.378414106514282 1.4793246435196352 1 0 0 +44 0 1 0 0.12449238274832848 1.7475396894040345 0.5495194876290164 0 0 0 +55 0 1 0 0.1451415441609303 2.337329820574407 0.940744164662616 0 0 0 +362 0 3 -1 1.2987762452744613 1.8352325797868587 1.1809674941775483 0 0 0 +165 0 1 0 0.6610209400465688 2.22554349560855 1.971912177574677 0 0 0 +60 0 1 0 1.8643313870571518 0.6352678895179578 1.4416996493100478 0 0 0 +202 0 1 0 0.007896731087640774 1.5385720917803027 0.18965671583085075 0 1 0 +85 0 1 0 1.5630176980330266 1.1482985441214197 2.019916217302335 1 0 0 +73 0 1 0 0.5556133646182337 1.6170466333456652 2.101792903006452 0 0 0 +96 0 1 0 1.6611967219346682 0.07688637034882238 0.46572063062814617 0 0 1 +30 0 1 0 0.46644353751713447 1.8254820637852556 1.2380479793915407 1 0 0 +67 0 1 0 3.4270812515248483 2.350996339385886 1.77527952461483 0 0 0 +349 0 3 -1 1.7935506583370944 1.7235931740659332 0.4478371869612185 1 0 0 +132 0 1 0 4.951074988035153 1.5039089286454406 2.4219801232797398 -1 0 0 +328 0 2 1 0.8958492991096989 1.2809413147557527 1.0440931858570435 0 0 1 +161 0 1 0 4.798276598985588 0.9882558902185279 2.462987088497934 0 1 0 +185 0 1 0 0.6126520391294695 0.04940161418784647 0.6135262263024062 0 1 0 +219 0 1 0 1.647872968759676 2.305100092833184 2.0217182617222096 0 0 0 +8 0 1 0 2.8077478718165207 0.7661158156519451 1.3602857540877684 0 0 0 +69 0 1 0 2.8568644931819835 0.13340029053585767 2.106212637519767 0 0 0 +3 0 1 0 1.908450187819087 2.298808713848062 0.4221817812562634 0 0 0 +7 0 1 0 1.8799145446976495 0.9814789886011673 0.955308672406064 0 0 0 +329 0 2 1 0.9727877144189607 0.8906662949552561 1.4472553696387669 0 1 0 +174 0 1 0 3.9905681672951636 0.6401683928312465 1.0284041192891435 -1 1 0 +20 0 1 0 3.392515194191721 2.0774851454870427 0.8812446323305514 0 0 0 +57 0 1 0 4.874212056539195 0.13899230379169403 0.7199140773346149 0 0 0 +325 0 2 1 1.362093021934204 2.3422237404192465 0.6655225660551776 0 0 1 +40 0 1 0 4.306473534903154 1.7047871476017826 0.8560715024613603 0 0 0 +51 0 1 0 2.297377802384159 0.11499650506694176 1.4731005354419167 0 0 0 +54 0 1 0 2.971300335884777 1.8792385205105047 1.3973014092900102 0 0 0 +186 0 1 0 3.583414064904102 1.7542346893771112 0.35130247738019466 0 0 0 +289 0 1 0 2.5651653875350906 1.4858962835620086 0.6587351599193196 0 0 1 +75 0 1 0 3.132107705055228 0.19794042232605677 0.44488993973642094 0 0 1 +48 0 1 0 3.4384178020381717 0.7217742755424055 1.7304812232062636 0 0 0 +66 0 1 0 3.191389133037332 1.1674191637093172 1.7413707516914332 0 0 0 +52 0 1 0 1.856006413772654 1.871405713016935 1.5164995404363106 0 0 0 +158 0 1 0 3.725559226243618 1.2320067990055215 0.4240371305587515 -1 1 0 +330 0 2 1 0.4226192821951129 0.22648053650193767 0.04025715930862768 1 1 0 +359 0 3 -1 4.4476116877707925 0.8271711042623823 1.1688054720798116 0 1 0 +366 0 3 -1 0.13989896192253948 0.6502137062351493 0.845841913773404 1 1 0 +196 0 1 0 0.21878194805964699 2.4139077401885523 1.602735237996178 1 0 0 +128 0 1 0 2.474112780481313 1.5036993910540244 1.234391076605564 0 0 1 +118 0 1 0 0.1703454662324439 0.9401878407982331 0.17224714060344348 0 0 1 +43 0 1 0 3.708324777814944 2.4767443359210524 0.5791362456922102 0 0 0 +184 0 1 0 0.4061592126934206 0.22209165285150972 1.3598048859115588 0 1 0 +360 0 3 -1 1.225690366400486 0.4472136514952278 1.0864811555493794 0 1 0 +64 0 1 0 2.6116937036965266 1.793563094424563 2.091822223631947 0 0 0 +285 0 1 0 0.7747031518566616 0.24118573693540882 2.1434463705260494 0 1 0 +58 0 1 0 1.598997109049339 1.2355543729347458 1.1437352681100093 0 0 0 +257 0 1 0 0.02882436640692898 0.8179392413775496 1.6880006059524528 1 1 0 +356 0 3 -1 2.0441963785801733 1.236982129976697 2.2147135788798726 0 0 0 +100 0 1 0 3.653446945164378 0.3462603812889145 1.6428480228892703 0 0 0 +121 0 1 0 3.3427026587713 1.3818800793465942 1.0715223415915789 0 0 1 +130 0 1 0 3.3647959804349648 1.6468424783155522 2.142743574286686 0 0 1 +238 0 1 0 1.3459228411155364 0.633596613028775 2.1301210835283637 0 1 0 +211 0 1 0 0.6615598402766512 2.33271179551025 0.47581804017205676 1 0 0 +208 0 1 0 2.962020456626749 0.2159270527386094 1.30534135402314 0 1 0 +63 0 1 0 1.3612122125160733 0.010635376740000254 1.5982897032081793 0 0 0 +22 0 1 0 4.210300352056279 0.36529901441609736 0.22595511161653342 0 0 0 +355 0 3 -1 1.2042503283777344 1.597276477439138 1.9589099368399292 0 0 0 +70 0 1 0 4.378695647703822 2.2211752925991073 0.5054248018357668 0 0 0 +65 0 1 0 4.730200694542147 1.8860651406962996 1.9541188923646609 0 0 0 +182 0 1 0 0.6006579892093956 1.0766698682185656 1.8982320873119558 0 1 0 +188 0 1 0 3.968278800401347 2.2778420975676017 1.5855956915283134 -1 0 0 +35 0 1 0 2.223480574739111 2.044750380955685 1.1501174861326973 0 0 0 +6 0 1 0 4.393818207857278 0.9691596735067866 0.4973738964333318 0 0 0 +346 0 3 -1 1.799292171051204 0.9378491451956622 0.32819450450408366 0 0 0 +14 0 1 0 4.116276227278533 0.9144868046413738 1.9001996318293624 0 0 0 +15 0 1 0 4.057083687324151 1.5512296337030849 1.8388944544921122 0 0 0 +16 0 1 0 3.82411370026405 1.5506478336832812 1.2725337401183239 0 0 0 +287 0 1 0 2.6387027215894454 1.893079917045916 0.49300315071401646 0 0 1 +81 0 1 0 0.23374890251430025 0.34479122000015083 2.377074044522331 1 0 0 +114 0 1 0 2.97788308248854 0.8029642133737654 0.43679357743492564 0 0 1 +232 0 1 0 1.1637120121074183 0.7914170906883582 0.5169414304881136 1 1 1 +50 0 1 0 1.3582030484899448 1.733969902734067 2.475757370252963 0 0 -1 +79 0 1 0 4.002398001699839 2.453310546669259 2.3569732163529196 0 0 0 +74 0 1 0 2.5693171940612936 0.3236751012125613 0.052755933881527994 0 0 1 +194 0 1 0 2.8970695996535842 1.3203227830648074 2.4866087995688972 0 0 0 +133 0 1 0 2.6178632265286743 1.0115830273791913 0.19081692003348572 0 0 1 +311 0 1 0 3.3683313684704523 1.1471203834722834 0.04523595785096113 0 1 1 +115 0 1 0 0.43505007353257874 2.385803272207332 0.02841287624716582 0 0 1 +4 0 1 0 4.3073950086925725 2.400627067573385 4.56127636601268 -1 0 -1 +151 0 1 0 0.6919123879927325 2.1849820555988084 3.5078472275384267 0 0 0 +306 0 1 0 0.5589151617318056 0.058029533314856774 4.427085995859885 0 1 0 +138 0 1 0 1.7147207261520883 1.4323880737092538 3.757478681577442 0 0 0 +110 0 1 0 1.3876397037618702 1.3714565550984217 4.5219172301432895 0 0 0 +251 0 1 0 2.788428291071368 2.3409448558940977 3.4381375025566263 0 0 0 +331 0 2 1 2.838525921735314 0.09442598845901452 3.3146265769160324 0 1 0 +243 0 1 0 4.489290143790526 2.26853729359999 3.7839844553823094 0 0 0 +156 0 1 0 0.23302160032454478 1.3603287603692662 4.342729568698205 1 1 -1 +32 0 1 0 2.081389395149717 0.4938421510915584 2.707994013583073 0 0 0 +205 0 1 0 0.09940021857353744 2.408012210772126 3.2074615425616426 0 0 0 +41 0 1 0 4.323708181823033 0.4958928465474822 2.525689303250374 0 0 0 +28 0 1 0 4.717322170568759 1.0215969335342936 3.32138298357052 -1 0 -1 +322 0 2 1 2.2029274368349303 2.0230576314539634 3.254975041225457 0 0 0 +103 0 1 0 3.4039994449255992 0.5284405133705601 4.809880920488395 0 0 0 +353 0 3 -1 1.1636351711418296 1.6849823280188108 3.628904996363181 0 0 0 +295 0 1 0 2.015582444660267 2.152457218882018 4.802270482662931 0 0 0 +365 0 3 -1 0.1355221924615853 0.6843479265638512 3.832358314244189 0 0 0 +98 0 1 0 2.5146420394624114 1.4050031824562241 2.965312255745623 0 0 0 +33 0 1 0 2.3626541269063335 0.301607887792709 4.126675184172655 0 0 0 +39 0 1 0 1.0864796756700101 0.14884263883618853 3.538403788545902 0 0 -1 +343 0 2 1 1.4514575528852092 0.7274022675751877 4.022000140293159 0 1 0 +259 0 1 0 3.655779855306037 1.3576945405765304 3.834017837247726 0 0 0 +77 0 1 0 0.8784812240014032 1.3079405939838267 3.865082861143354 1 0 0 +140 0 1 0 0.8162940643502995 1.1305386542609035 4.8092097458556715 0 0 0 +111 0 1 0 4.795245146003238 1.9956723305718642 3.9129401250192046 0 0 0 +129 0 1 0 0.34843108982968385 0.5298485948666217 2.8292148084141364 0 0 0 +317 0 2 1 4.124560425539725 0.9992026808502931 4.821938521772994 0 0 -1 +25 0 1 0 2.8922318837378698 0.9335539802277806 4.287158919025898 -1 0 -1 +21 0 1 0 4.585171090824654 1.3705322366558885 4.19496485298651 0 0 -1 +276 0 1 0 2.403137350597824 1.5009012449757657 3.808385508050605 0 0 0 +160 0 1 0 2.937633869764959 0.00248285164262807 4.155863012635541 0 1 -1 +308 0 1 0 2.007117640798801 0.07533937286437335 3.949461187876648 0 1 0 +313 0 1 0 3.138628385914381 0.06932121228333508 4.61254641181726 0 1 0 +71 0 1 0 0.7604830442534299 1.8783527414570997 4.529066129071014 0 0 -1 +42 0 1 0 0.8786351691021071 1.5220089570408293 2.909825736835378 0 0 0 +83 0 1 0 2.268823589694475 0.8105925806076607 3.3728322715236114 0 0 0 +123 0 1 0 1.7884920869805707 1.339956019375266 2.861286357841185 0 0 0 +29 0 1 0 4.460413120634612 1.661186434187469 2.731131826280074 0 0 0 +291 0 1 0 0.0035749317593865015 0.21166749654426853 3.275077495308186 1 1 0 +299 0 1 0 0.6601895850752213 0.7060682406274252 3.722602054061811 0 1 0 +87 0 1 0 3.635932620062484 1.4708618427874118 4.477899978536171 0 0 0 +78 0 1 0 1.5540100281849198 2.289959113070306 3.8245622090496108 0 0 0 +5 0 1 0 2.937548438619819 2.211877405174181 2.85571535820357 0 0 0 +95 0 1 0 3.105981604150784 2.188298914603185 4.094702761761116 0 0 0 +352 0 3 -1 0.11773003147587424 1.9458234584845089 4.811739126011424 0 0 0 +281 0 1 0 1.1502488869841234 0.20873030537461357 4.295523149721441 1 1 0 +206 0 1 0 3.330001486381421 1.53529174323865 3.1417824971878447 0 0 0 +241 0 1 0 3.878317992103332 2.023909280872213 4.783549131197242 0 0 0 +109 0 1 0 2.580544454574246 2.2025316047831676 4.264813345165653 0 0 0 +126 0 1 0 2.6463397268489866 0.7745950386723881 3.699331340328284 0 0 0 +62 0 1 0 0.10088965537315422 1.464964032622401 3.4200098453857786 0 0 -1 +145 0 1 0 4.7108240170803874 2.1614660538205466 3.070399886653731 -1 0 0 +354 0 3 -1 1.610893620580725 0.7512309895438358 3.571881076052697 0 0 0 +248 0 1 0 2.3260578668858516 2.409053529199307 3.878500098271755 0 0 0 +278 0 1 0 1.0565916295142963 0.21636101668521504 2.9280061580151355 1 1 0 +334 0 2 1 3.3217760513533556 0.20221074730138347 3.857259461716569 0 0 0 +344 0 2 1 2.145759202198284 0.8646312386735645 4.34482845102358 0 0 0 +84 0 1 0 3.310133712882211 0.8325063678401754 3.1928917336760043 0 0 0 +135 0 1 0 0.5746060669769325 0.007152134736939431 3.7081262585514363 1 0 0 +124 0 1 0 1.5924837125088054 2.3295502621690507 3.1555629363203055 0 0 0 +301 0 1 0 1.3559071869586012 2.104676990793624 4.2855408539569995 0 0 0 +221 0 1 0 4.025760501970453 0.12181323773082332 4.427152392469986 0 1 -1 +149 0 1 0 1.288517578213514 1.1078634671167045 3.0983488547366833 -1 1 -1 +235 0 1 0 3.722079255584157 0.731147796276342 4.106075812812072 0 1 0 +268 0 1 0 4.725777687386199 0.0696714424235374 3.965580233489741 -1 1 0 +229 0 1 0 4.9205143154909035 0.5378937212478773 4.686090920391123 0 1 -1 +144 0 1 0 4.391887063016131 1.3427912572926557 3.770425380327373 0 0 0 +142 0 1 0 1.8346060623646443 0.7517320991384026 4.677813188511546 0 0 0 +119 0 1 0 3.2188591291035764 1.8480317120563596 4.70754013191232 0 0 0 +218 0 1 0 4.590989187547614 0.7832518807186819 4.248448878177557 -1 1 -1 +269 0 1 0 3.83528197952535 2.2671443874151396 3.9458234070905074 0 0 0 +171 0 1 0 1.1367690782529518 0.30653599490724565 4.981237832751898 0 1 -1 +347 0 3 -1 2.730105013349213 1.5732651978450825 4.737616332834529 0 0 -1 +117 0 1 0 2.893231454879688 1.6327429583278301 3.809375824669355 0 0 0 +244 0 1 0 1.903054222598179 1.4266071609686257 4.248317450667845 1 0 0 +46 0 1 0 0.6110511992687845 0.9392825733011035 4.4718586456826115 1 0 -1 +97 0 1 0 3.9786678543088594 1.7659872954929934 3.352752402727882 0 0 0 +155 0 1 0 3.5064237015545134 2.2748461716495725 3.3907408576276095 0 0 0 +190 0 1 0 3.6257913177213887 1.8596172005909988 2.624582193387495 0 0 0 +141 0 1 0 4.133819851057611 1.125460792510254 2.8214638820568316 0 0 0 +261 0 1 0 0.48116423022710325 1.98166727716818 4.003063462271802 1 1 0 +92 0 1 0 3.749162681150054 0.5480152103582329 3.44882074629632 0 0 0 +327 0 2 1 4.261412399401647 0.5826170932678485 3.573292268629846 0 0 0 +337 0 2 1 1.6827282642347854 0.2789473832751784 2.9589468652224666 0 1 0 +45 0 1 0 0.31403607701825803 1.3800214560597042 2.9837533879244087 1 0 0 +200 0 1 0 1.995256276504289 1.4516800278315318 4.898899074068972 0 1 -1 +19 0 1 0 1.2925196386926214 2.321053353209675 4.936516373289165 0 0 -1 +137 0 1 0 0.8617630289962365 2.28834525235633 2.787630960107895 0 0 0 +127 0 1 0 0.19137038400231676 2.1505994041298755 2.5584316139464898 1 0 0 +9 0 1 0 4.475150825165361 1.5978909296640629 4.832730899627523 -1 0 -1 +122 0 1 0 0.6525439970988997 0.9547926616198447 2.731781719219051 0 0 1 +213 0 1 0 4.260400034205448 0.19910770741166325 2.9310219053551076 0 1 0 +136 0 1 0 2.2005511013729873 1.8455801462092951 2.556685426816697 0 0 0 +37 0 1 0 3.4251867503322573 0.6527991402153643 2.527078438582748 0 0 0 +34 0 1 0 2.9175944797670583 0.13654347040781536 2.8820983415866803 0 0 0 +217 0 1 0 2.6954995241935262 0.7710325900782893 2.5236360609937285 0 0 0 +250 0 1 0 3.6726666633431457 4.6018232175750455 1.320473043522378 0 0 1 +166 0 1 0 4.7009740947187035 3.7966019637038317 2.3031579729427096 0 0 0 +150 0 1 0 0.04748930775599636 4.455597613980116 1.8427292493854273 0 0 0 +368 0 3 -1 2.4584991330272654 3.7591217299647854 0.426379021376866 0 0 1 +339 0 2 1 4.156459282343587 3.061985537069849 1.9932515879322967 0 0 0 +340 0 2 1 1.9850368150824245 4.230758829154677 0.5294221302127794 0 0 1 +338 0 2 1 0.9865267877252728 4.5330122869142055 1.0314881718061573 0 0 0 +201 0 1 0 3.4754534022764494 3.0217470705506297 1.6935508350107573 0 0 0 +101 0 1 0 2.4842203411723074 4.89685402639858 2.0242798213421707 0 -1 0 +209 0 1 0 0.013989467358051372 4.330201393745349 0.7846247571577325 0 0 0 +168 0 1 0 3.6350006680732463 4.754122434939927 0.3223377232438807 0 0 0 +216 0 1 0 2.9114246475391328 3.433945937453107 1.8710068661397548 0 0 0 +203 0 1 0 1.3574269717949698 4.456732218277533 1.5387489126454328 0 0 0 +179 0 1 0 0.522179118267259 2.8689808625572804 0.9077030710981577 0 0 0 +181 0 1 0 3.6672727729190364 3.878549463830204 1.3381224951621222 0 0 0 +236 0 1 0 4.185529129045369 4.161219716693221 2.3595808103262947 0 0 0 +18 0 1 0 1.9980056628841183 4.320068243150856 1.6822915445402666 0 -1 0 +363 0 3 -1 2.235554720706489 2.906908244875693 1.036143254738836 0 0 0 +198 0 1 0 0.5887731317025171 3.6812050133593415 0.29825916210104214 1 0 0 +146 0 1 0 4.960647912886466 3.5092208739797943 1.7004652621516252 0 -1 0 +284 0 1 0 0.7836145638659848 4.548012471030345 0.34455457204719553 0 0 1 +207 0 1 0 0.7814740880134713 3.3714021164537535 1.118310228903454 0 0 0 +183 0 1 0 1.7161486342210968 3.5481236466130888 1.4041933001601494 0 0 0 +90 0 1 0 3.016201247291213 2.9587290353837226 0.5684151813116627 0 0 1 +159 0 1 0 2.232365423522552 2.6465053064946784 0.3759996466051841 0 0 0 +274 0 1 0 0.5881709093591322 4.080889794199071 2.280264861574092 0 0 0 +303 0 1 0 3.246061664307446 4.37314477200102 0.7856213092562913 0 0 1 +315 0 1 0 0.35327667038742755 3.029146608728807 0.0791450986650732 0 0 1 +11 0 1 0 1.8285612986193809 3.353968071719668 0.5643737651851671 0 0 0 +176 0 1 0 0.2508944492255997 3.000972330471306 2.0071913487423076 0 0 0 +304 0 1 0 3.0726902044877265 4.647914126011872 0.9996827940171641 0 0 1 +143 0 1 0 3.9352261868949907 3.898490778762382 0.7840306203684324 -1 0 1 +275 0 1 0 3.0573248045448427 3.8840876505181687 1.5573196095677335 0 0 0 +242 0 1 0 0.4226727582609528 4.737822957131883 1.387223661593226 1 0 0 +169 0 1 0 0.620846920150785 3.1839828246731394 2.426601824718326 0 0 0 +86 0 1 0 1.5665987066447504 4.978509835006031 2.1415023910919806 0 -1 0 +333 0 2 1 2.445920926535492 4.47766917410732 1.1358754296155358 0 0 0 +294 0 1 0 1.1981531521673625 2.8049885346916006 2.111987077826676 1 0 0 +310 0 1 0 1.9298476539189637 4.937913932158907 1.030730042471827 0 0 1 +192 0 1 0 4.108736026656326 4.6378045277922135 1.671217346737129 0 0 0 +280 0 1 0 1.8281315737488533 2.7749825164949944 1.6554178103691615 0 0 0 +164 0 1 0 1.3010575917308485 4.494402162669739 0.041752472824225825 0 0 0 +170 0 1 0 3.650388228932189 2.9899308003889966 1.067251647123858 0 0 0 +256 0 1 0 0.3339581189133178 3.843411762565409 0.9273636798830823 1 0 1 +305 0 1 0 1.025180078056553 3.006380787860488 0.2873424831400842 0 0 1 +321 0 2 1 1.3189364418815286 3.4276539374299775 2.089591655927524 0 0 0 +147 0 1 0 1.1461014570579835 3.8511084209677513 0.7525062047220421 0 0 0 +204 0 1 0 1.5112706244387488 2.8188173134434136 0.974908694884752 0 0 0 +215 0 1 0 2.343066001179666 3.1978495580526083 1.8659131264876065 0 0 0 +307 0 1 0 0.6571664267721125 3.1829219496620875 1.6123833084425085 0 0 0 +230 0 1 0 1.691826706532908 4.328533707881519 0.9338934645265112 0 0 0 +357 0 3 -1 0.9424908379877175 4.354374546920949 1.9334517447934154 1 -1 0 +273 0 1 0 2.7367589344269287 4.456539476093516 0.09405577094510116 0 0 1 +104 0 1 0 4.8224729965828805 2.532966442497679 2.359616149253149 -1 -1 0 +326 0 2 1 3.205170108738211 3.657764190269539 0.6059860569327459 0 0 1 +153 0 1 0 2.492658010069284 2.5549338497141174 2.359226108751561 0 0 0 +10 0 1 0 3.8691461518549306 3.358206982770836 0.5857517185532839 0 0 0 +17 0 1 0 1.4938724652414974 3.6267684500076256 0.6528239210562307 0 0 0 +172 0 1 0 2.222730505934896 3.9294618789141045 1.857472216603435 0 0 0 +187 0 1 0 4.12882439435804 4.373709089764649 0.7735950113473502 0 0 0 +246 0 1 0 2.819371376884619 2.580827865657106 1.2982493640886932 0 0 0 +175 0 1 0 3.6037043838950598 3.9741874494279883 2.1537260234843565 0 0 0 +233 0 1 0 2.4936360109190447 3.7461714899270047 1.0175156445748128 0 0 1 +197 0 1 0 4.513537428106752 3.877838158564245 0.23454380025260257 0 0 0 +36 0 1 0 4.75739982448861 2.993089291142829 1.2955298606828172 0 0 0 +157 0 1 0 4.577486719825762 2.5548383034837867 0.24912616922292966 -1 0 0 +212 0 1 0 3.0478551135031786 3.2498317267851125 1.1259910025155964 0 0 0 +369 0 3 -1 1.3808431418191394 3.7792710503646454 1.4792791648287753 0 0 0 +225 0 1 0 0.5765924415162327 3.9233350563958895 1.5040765765770432 0 0 0 +88 0 1 0 1.7263407212681612 4.0160590932504725 2.4625624343301684 0 -1 0 +180 0 1 0 2.957032676177556 4.366369702631684 1.8084697653437938 0 0 0 +228 0 1 0 4.007414662615488 3.641531116903689 1.6104136392925874 0 0 0 +296 0 1 0 4.449577191326246 2.7185852714293324 1.5770958226540965 0 0 1 +309 0 1 0 4.193664393097815 3.195309236798277 0.013138071944119596 0 0 1 +316 0 2 1 4.8850975785077875 3.1181643275208497 0.4988834454683537 0 0 0 +282 0 1 0 4.547534798722087 4.098196657638136 1.3514482711905391 -1 0 0 +223 0 1 0 4.070573701500224 3.0161107941779735 1.0525783618149982 0 0 0 +112 0 1 0 0.40619378501741044 4.581496953329872 2.4303817659862164 1 -1 0 +89 0 1 0 1.1309601445791022 2.8935782083274892 1.0807782088379005 0 0 0 +191 0 1 0 3.307024885373677 4.7782882192530485 2.015572284198738 0 0 0 +237 0 1 0 4.748120043170084 3.725460808317568 0.9522577175239182 0 0 0 +226 0 1 0 3.818166049029603 4.848449417426425 2.3600959505179793 0 0 0 +231 0 1 0 3.0678050795347436 2.5699968710786734 2.0631097277316033 0 0 0 +49 0 1 0 2.4740584898343307 4.766019947430475 0.6261200658844492 0 -1 0 +375 0 3 -1 3.3298272958028243 2.9611113328638377 0.026915061404104934 0 0 1 +265 0 1 0 1.84918915840028 3.334712440161601 2.324387380119898 0 0 0 +193 0 1 0 0.2324107132082972 4.337276389235211 0.15737812733136072 0 0 0 +318 0 2 1 4.741026775461015 4.950744240431997 0.09991000779517484 0 -1 0 +38 0 1 0 4.567313389179671 4.564683120735231 2.2383375090123745 0 -1 0 +195 0 1 0 4.276432197666434 4.550778719775141 0.01705180460738089 -1 0 0 +224 0 1 0 4.512998770219293 4.930686914076221 1.3263777979979738 0 0 0 +139 0 1 0 2.3611855680314053 2.5238664431540845 1.7400861072101907 0 0 0 +102 0 1 0 1.3179823049817583 4.634953041690075 2.4318467808197792 0 -1 0 +263 0 1 0 1.7520030887065592 2.504606951431736 2.4950818538423345 0 0 0 +361 0 3 -1 4.0568544056493225 3.3144731773008287 2.4514614954683602 -1 0 0 +298 0 1 0 2.2362905839125626 4.407255609537625 2.480448696532583 0 0 0 +106 0 1 0 0.017457347778004895 4.764685683823287 3.185502158549636 1 -1 0 +288 0 1 0 1.4779816621680442 4.314571361320767 3.1205014313954074 0 0 0 +320 0 2 1 0.07352439249274566 2.7314754874268874 4.438222837395544 0 0 0 +12 0 1 0 0.8318394760130385 3.0151110605041334 4.63155060662692 0 0 -1 +350 0 3 -1 3.745719265020869 3.633969589456328 4.863558280777614 0 0 -1 +255 0 1 0 3.7208321476425765 2.5430981712665512 4.92336590272389 0 0 0 +264 0 1 0 0.6187322774863372 4.591988430718435 2.99409822364528 0 0 0 +131 0 1 0 1.2363781535890241 3.269322268996143 2.994313299793769 0 -1 0 +271 0 1 0 1.547729125698992 3.0254742510247556 3.7969510998815252 0 0 0 +239 0 1 0 2.9727140078350547 4.458728462772902 2.589816182926471 0 0 0 +247 0 1 0 4.723447954180547 4.559587825067703 4.2844794465287395 -1 0 0 +336 0 2 1 4.30377897745755 3.6083219532870245 3.0751026181087915 -1 0 0 +80 0 1 0 3.9139985069210037 4.2026902501983585 3.687780496901057 0 -1 0 +351 0 3 -1 2.3310951879832125 4.1532874672431905 3.1481350248436812 0 -1 0 +345 0 2 1 2.1434754823364397 3.630858480566402 4.76111427884395 0 0 0 +23 0 1 0 0.1116865464821783 3.425858998459883 3.8315121362406237 1 0 -1 +372 0 3 -1 0.2013553605339663 4.542002104842189 4.709301425799447 0 0 0 +374 0 3 -1 4.681869085817003 3.6012197326454385 3.5343842160338768 -1 0 0 +99 0 1 0 2.0103450534211995 4.916636042614968 2.7722290840703248 0 -1 0 +134 0 1 0 1.2868072532982127 3.6027664980659657 4.834686879117821 0 0 0 +94 0 1 0 3.4969553288958197 4.191479164754045 3.257611668733077 0 -1 0 +108 0 1 0 1.069116967523645 3.8915098801681096 3.4741345909171617 0 -1 0 +116 0 1 0 1.7110071948939123 3.003308695307758 4.880957418376936 0 0 0 +47 0 1 0 0.6144957209089892 4.086034990124086 3.6421216730599935 0 -1 0 +177 0 1 0 1.9967818019099437 4.223293250522419 4.123286584622672 0 0 -1 +154 0 1 0 2.9241663178555766 3.006235461853767 2.736488872218668 0 0 0 +272 0 1 0 3.6421402582975864 3.397998711089007 3.420005877158591 0 0 0 +292 0 1 0 0.9456777627899714 2.854242407065964 3.6713102734015375 0 0 0 +348 0 3 -1 3.602827568682842 4.841299797785864 3.0727220886411226 0 -1 0 +113 0 1 0 4.09715162476059 4.796283984467532 3.6675472388615478 0 -1 0 +76 0 1 0 3.0081758606102404 4.473089701483304 3.4619137215698026 0 -1 0 +178 0 1 0 0.1695480127810721 4.181202627391224 3.659798577645965 1 0 -1 +82 0 1 0 4.308822049710188 2.5505905907422872 2.8631988472742047 0 -1 0 +358 0 3 -1 3.000038253202886 3.679700145601949 3.1009139360007207 0 -1 0 +302 0 1 0 0.8272609584103479 4.003958148100786 4.445729848848656 0 0 0 +13 0 1 0 3.9722298533039946 4.5610720224823025 4.234031447999139 -1 -1 -1 +72 0 1 0 4.772965920074378 3.1606932108115786 2.6365859592135936 -1 -1 0 +245 0 1 0 2.197144845045862 4.9556893549684515 3.4030216646163236 0 0 0 +234 0 1 0 1.6678259516197003 2.9505643678051627 4.390951365364965 0 0 0 +300 0 1 0 1.6328211445692586 4.819932075478693 4.586452176846693 0 0 0 +105 0 1 0 1.892439317939264 4.041167636776589 4.848755937425436 0 -1 0 +254 0 1 0 1.9694419982366302 2.9792140111735144 3.3447749736668477 0 0 0 +371 0 3 -1 0.7643208588903881 2.802514146046753 4.3289561641866845 1 0 0 +262 0 1 0 3.7153807374055208 2.9342246849719764 3.2753284900477935 0 0 0 +266 0 1 0 1.0036319050407299 3.924029109027026 2.765363860481497 0 0 0 +31 0 1 0 3.2842646038163683 3.4104333522804806 4.272304684998637 -1 0 -1 +267 0 1 0 0.3478333275641798 3.7705819143047163 4.485021488086793 1 0 0 +290 0 1 0 3.1115982282440853 2.9295831819273586 3.5626146396041767 0 0 0 +324 0 2 1 2.771587476254712 3.9414271647783257 4.230821042895357 0 -1 0 +293 0 1 0 4.214234541195906 3.262981149206049 4.090936501706094 0 0 0 +323 0 2 1 2.8122245885603756 2.580830565080179 4.80431964625616 0 0 0 +335 0 2 1 1.4810951840990771 4.639126972487052 3.6567291514204365 0 0 0 +270 0 1 0 4.9358344334018485 3.549094534023696 4.864412320210946 0 0 0 +173 0 1 0 3.117530919934732 3.684181958243471 4.8516982526619845 0 0 -1 +2 0 1 0 0.3021690885489914 2.659446894836416 4.0367641920770465 1 0 0 +210 0 1 0 1.1142397715035879 4.4046148625915365 4.3150622960514795 0 0 -1 +125 0 1 0 2.7530308932307075 2.8955411122664563 4.086365750770761 0 0 0 +214 0 1 0 2.447949785773993 3.4411883728706667 3.42533264878368 0 0 0 +258 0 1 0 2.4686303390297684 4.538868481224538 4.639944166832721 0 0 0 +93 0 1 0 3.788036472073458 2.8805091146305495 4.207262328768323 0 0 0 +24 0 1 0 1.1758426635439467 2.95987521811849 2.7491364787864434 0 -1 -1 +152 0 1 0 2.4635622448768637 3.071194152656136 4.899091259343484 0 0 -1 +367 0 3 -1 3.1644043863749083 3.8654934982056908 3.8521845414359994 0 0 -1 +249 0 1 0 0.8478947214959758 3.5141550038968123 4.043189817151755 1 0 0 +252 0 1 0 3.6043032286195786 2.7211428234421744 2.6278508560867944 0 0 0 +227 0 1 0 2.617074822292329 4.356852917720359 3.706994190844186 0 0 0 +120 0 1 0 4.569034188524726 2.9098756991392434 3.6702905357629025 -1 0 0 +342 0 2 1 0.04291508283574702 3.9189332996339656 3.0034347187387493 1 0 0 +370 0 3 -1 2.5035109101131465 3.367965526536857 4.050360185006087 0 0 0 +283 0 1 0 4.572823838429256 4.030918642578753 4.393803855463066 0 0 0 +279 0 1 0 4.173810766411638 3.812475242565163 4.301379932392817 0 0 0 +314 0 1 0 4.4933290428810615 4.490246675016839 3.151051409399978 0 0 0 +297 0 1 0 4.726982536341496 3.1414792583129945 4.429739330385717 0 0 0 +341 0 2 1 1.8003373130876947 3.4781354307892713 2.899858395353646 0 0 0 +312 0 1 0 2.303209904055366 2.9656095134210108 2.8204198689888864 0 0 0 +373 0 3 -1 3.565365933175215 4.286825401805136 4.955585318174815 0 0 0 +91 0 1 0 1.9018724274489394 3.9228474975062673 3.538137694177671 1 0 0 +260 0 1 0 3.349946104166285 4.305285613626282 4.371436905009239 0 0 0 +286 0 1 0 3.4730325337603043 3.45134046911952 2.570996040716748 0 0 0 +277 0 1 0 3.893007381012101 4.253386877442837 2.9065935101973173 0 0 0 +162 0 1 0 1.6103352066101007 3.6182097268745603 4.028619192357339 0 0 -1 +148 0 1 0 0.47140654288437406 3.361602614222439 3.2833125638624368 0 0 0 +199 0 1 0 0.45641137753428773 2.8928189398052093 3.055011726454653 0 0 0 +59 0 1 0 2.603235557919487 3.7590996377530255 2.60080520480327 0 -1 0 +240 0 1 0 0.03755253175857831 3.8996655727813736 2.694428316121082 0 0 0 + +Velocities + +189 -0.32037987935911505 -1.8545793275796412 -0.3389478887810303 +107 0.3468735347167663 -0.2955882500703209 0.7493971092549213 +253 -0.48452738488616026 0.9567078415781696 -0.25617231541775964 +163 0.05392635484651058 1.4098736248940131 -0.9551003900232069 +26 -1.617929859419785 -1.7202842142734436 0.11135553428439426 +27 -0.29551994504699913 1.1370741945626326 0.41194386832776464 +56 0.16870751745665893 0.5465328233065259 -1.6661100877128618 +167 -0.697267953141008 -1.9033337525745169 -0.31395781199009537 +364 -1.400949260052127 0.7984877976989593 1.9724238551125475 +61 -0.07154629291712847 0.7516744652931485 1.9678922707455193 +222 0.23902932306419583 0.792970583016431 0.1021330637484922 +332 2.0928445946235548 0.5309926353418448 1.5604773439112944 +1 -0.28287953739229227 -0.029534368909520013 1.0355343887239448 +319 -1.0849228432051101 -0.23080330071554434 1.1791104359270128 +53 0.9157229929216929 -2.3903991179046433 -1.5736773702897364 +68 0.17385350731976662 -0.30161653041932146 -0.39368426363389786 +220 2.5382960064880953 0.2591819621699902 -0.624753681550235 +44 -1.6451203378616364 -0.9239543258332603 1.132412983542016 +55 -0.08195646053083308 0.37533078137864123 -0.36860166560573604 +362 -0.4446005218467803 -0.13521669762509536 -0.3021189485210508 +165 -0.3037978228853421 0.48479699556498196 -0.14302405851335173 +60 -0.544505644947158 0.17484779434446918 0.5635832746819489 +202 0.40080169998085574 0.6655121110868133 0.4354226901236873 +85 -0.08059699858936498 -0.02186022407318814 -1.2385638610310603 +73 1.183399433007768 -0.5106063831888463 1.1937543804310102 +96 1.2595243589106713 -0.013906208472664688 0.4458849845729422 +30 0.5511059698244886 -0.6732784212785152 -1.0116331060036698 +67 -1.9023068008435087 1.0951572746798406 -2.0479882413103634 +349 1.4237209300898004 0.30323664052562727 0.19232435921291324 +132 -0.48867767658730155 0.09532364712318463 -0.42068909019073003 +328 -0.5663127928136679 0.37616782849718877 0.4297794152083855 +161 0.7703317540205181 0.6774326958924123 -0.3026855763654866 +185 -0.023401903290328513 0.2511657303041649 -1.3088367457780965 +219 1.2737339284351616 1.028957623073161 -1.0554246534519245 +8 -0.06863366403807239 -1.6556315386699292 -0.23974376153400073 +69 0.1565812662607089 -1.2971845847251846 2.613897358932758 +3 0.8019572100951472 0.849648794229192 0.11213159968547601 +7 0.25284839489562 1.491377162402211 -0.0841367270980815 +329 0.6351810405065701 0.25238586135592256 0.8556983715790075 +174 -0.5484640782672199 -0.14739645457730516 -0.17643270798617747 +20 -0.7181391568279812 -0.22546080581710778 -0.48698419533440007 +57 -1.6318504400975429 1.5493172313080645 0.4266085421953033 +325 0.061765643056371416 -0.0060236030310999444 -1.8483177209317203 +40 -0.6621905409370356 -1.2253334788867594 -1.2773646990414835 +51 -1.1432987328508335 -0.3034502864840843 -0.09847735528475197 +54 -0.8020221565243566 -0.0015208681811410135 -0.6007775452455262 +186 -0.33099994137011096 -1.131278148973123 -0.7879194313488349 +289 -0.9130924589993602 -2.639634662624726 0.09890031992023729 +75 -0.8396764454636105 0.15798357570063332 -0.8477685915025622 +48 -1.154914948896169 0.8466957349051685 0.8313924234437813 +66 0.654607723623097 -0.41464584514495073 0.3609107252534362 +52 -1.0586581647402704 0.5087601698575234 0.021025900110182197 +158 1.3322996283718878 0.9345320009185999 -1.0328661925117097 +330 2.4383540085998128 0.9866744795842981 -0.275795472471459 +359 -1.057214010787649 -0.4364851954003303 0.2310265064750756 +366 2.636570585206883 -0.3884825767632163 -0.7217671918096393 +196 0.657853761584953 2.3775812813720982 -0.5436441623798505 +128 1.7541843513017408 0.7453187167218113 1.2179212772328478 +118 -1.59209911141696 -0.07364502396325014 0.7936184535797746 +43 0.6237868379926791 -0.5784415822689247 -0.5803521937322204 +184 -0.05277645327535091 0.45761568472864167 1.6427093411481584 +360 -0.5648148491925004 0.5433424409581341 -0.49847380874912023 +64 -1.8023545518136344 1.2913349276666013 0.12717943337914392 +285 0.5736914459809833 0.5401354659943393 -0.28034343867615685 +58 -0.36569579675665037 0.07239846277520536 -1.1013654261669847 +257 1.552014566999722 -0.27948696231751907 -0.19503371520168367 +356 0.7682896155635832 0.8280820699807006 1.3752233131249456 +100 -1.0184796009907435 0.4605961843295614 -0.704442145669238 +121 -0.38173838277886674 0.1959729194377248 -0.339617988229434 +130 0.22178015355919917 -0.8675864036237741 1.1703244653493718 +238 0.8237981930471431 -1.5493771904591997 -0.24060309819018327 +211 -0.9664235140040581 1.0444826618189473 -0.7001322318514289 +208 -1.1981085340301125 -0.7027352973576034 0.5185067521926653 +63 0.08370101334493428 0.12218456306348915 0.049185735912721115 +22 0.30188358915891 -1.3418299707096835 1.1148332854869305 +355 -1.6654429777296822 -0.6945382472719116 -3.1744183147606044 +70 -0.08375793026685956 0.8125324795960583 0.6134941598297233 +65 -1.1244245803291022 -0.9361082187681131 1.1324057744996805 +182 2.412056789726208 1.2486258334638396 0.20473073207056972 +188 -0.37468794463000277 -1.2934293589793593 0.9691264102882897 +35 0.6406020314671873 0.49864731329733636 -1.7724168624616223 +6 -1.3537464971191604 -0.20927181650199864 -1.5167116889460597 +346 0.30631209820842736 -0.7471003495751499 -1.6323676491850723 +14 -0.7975238331233878 -0.2181017429474187 -0.632027008590476 +15 -0.32436974395845447 0.3065062429708726 0.4060390267782001 +16 0.07956951912756546 -1.0048987407630834 -0.36004318524122436 +287 -0.5959260893373665 -0.1854042515514421 1.0130704394383132 +81 0.9472416915759921 -0.6006345374524827 -0.24694710732081407 +114 1.525743657374327 0.04312008580379893 -0.7588343858546425 +232 -2.2017540835769154 -0.886310786043688 0.20387430412267815 +50 0.8784604270190535 0.0011080801156705886 0.5856470163400485 +79 -1.071058278656874 -0.006257268621159592 -1.4196804350916041 +74 -0.7639977049209028 -2.6659874189534594 1.1890689974611952 +194 0.865474812438892 -0.5155997613354885 -1.9207758859429034 +133 0.38706903000333437 -0.9520916056321852 0.8541781745856745 +311 0.5008213609458084 -0.07623241918788479 0.5610893061215554 +115 0.15935870900356716 -0.882694140477557 0.6905790810816846 +4 -0.9205904536679229 -0.7764649294266535 1.1104783428010845 +151 0.6813124939707291 2.326468648189791 2.249632338275329 +306 -0.18710153508281002 -0.3863205254514582 0.5475210927789089 +138 -1.6956647006569652 -1.151952653064399 -0.554024796221634 +110 -0.39629567812811123 -0.4259264444322932 0.44254068082874265 +251 1.5245566481568409 -0.04190307638919144 1.0804352846040617 +331 -0.9795637705792982 -0.02610365622846786 2.5830426945375367 +243 0.45087912305781325 -1.355797680211566 0.4004209604371337 +156 0.651222966601892 0.4174674307414501 -1.1666370354607374 +32 -0.5950276948154204 -0.8393986824943023 -0.7189711727165591 +205 0.3776877212460598 2.3109152071487427 0.6245197680183613 +41 -0.9842633414094011 -0.8809111823971685 -1.2837012228899978 +28 0.18078855219728557 -0.13909035935407538 -0.19886968753018486 +322 1.1176391816577027 -0.8011078770573403 0.21746550449618066 +103 1.2549030850211156 -0.8081818878065185 -0.27748891746378196 +353 -1.5194865665198567 -0.5579729356084093 -2.0775398105335463 +295 0.22655387403623733 2.9916385717293763 -0.43349783976321543 +365 0.16554102729886308 -0.4745928131492317 -0.03803439542786842 +98 -0.4618022678057757 -0.6029234473896345 0.6725224603911311 +33 -1.7236841295071144 -0.3068526804764886 -0.20580599603270883 +39 1.2772591923409662 2.1497013660971303 -2.56219215061276 +343 -0.2927424336003138 0.9775658544657785 0.2011269771824622 +259 0.24216001573068768 1.8155597582018805 -1.0537870123381061 +77 -0.1324758963152601 0.38342267896154975 -0.04929261328552273 +140 0.38183354460675634 0.6132141691538076 0.442562890919203 +111 -0.8964279708048736 -0.8793266310917598 0.00861098502364186 +129 -1.1765926408865686 -1.0237122510048935 -0.27213291220171076 +317 0.8853758404732577 -1.1912915511525315 -0.2565808529702654 +25 -0.41258107389034077 1.5982277861548693 1.2605935861477815 +21 -0.9069821227261771 -0.4677412632169774 0.6873716589735867 +276 0.25907509449423294 -0.11278777358289174 -1.2598969980105488 +160 1.1310609970707983 -0.7180501046994335 -0.5753626368090448 +308 -0.5407967057189286 0.6940578777081593 -0.37557998557357736 +313 -0.7130409942586629 -1.681937934547073 0.1358119949043896 +71 0.667183519460017 0.3282177658608256 -2.7413950424049682 +42 1.1047543258650714 -0.8068929160871195 -1.2899950214337368 +83 1.7828282628616605 -2.004816043371422 1.2952692225001963 +123 -2.9004360498301707 0.9646317600839549 0.18131057792974167 +29 -1.3652408424575189 -1.009704628734932 0.43892722829821035 +291 1.0627401897900626 0.43489566519198664 -0.18784491971683132 +299 -0.26688361561559937 -1.6102635970374153 0.5079799986210346 +87 1.4011023956088358 0.32714083881834366 -0.7531211236916443 +78 0.1425369548627805 2.6493781694133145 -2.22950555437911 +5 1.3052777281483532 -0.9535145036740771 0.2654363506534612 +95 0.30567181776721686 1.1163897147224524 -0.5532613677186452 +352 0.8465877298612667 2.2107064094824453 -0.17116328451251087 +281 -0.07871622308682222 1.0856250342504348 1.1051209599756335 +206 1.0416994819210157 0.5672831409877002 1.6724372809390164 +241 -2.2941651916087253 1.9444171652571998 -1.2578222836508794 +109 -0.050748691911046466 1.0000918986528329 0.2015940504869988 +126 -0.8786798841416771 0.8497095311402493 1.3946275611382846 +62 -0.2164244387038406 0.8723775902261287 0.26553621918966663 +145 0.46930481759942066 0.7693145659657128 -0.037339037750325446 +354 -0.2098961088460406 -0.953758291681559 -0.403997005612617 +248 0.8565801706475304 0.8235709205269733 0.2955326303618714 +278 2.048784561206607 0.9072129491727593 -0.7581517712639704 +334 0.456898611136665 -0.02509977329095233 -0.9459879096811896 +344 0.8456571762985342 0.4633497822367495 0.8285234460659753 +84 0.40873630171375086 -0.18526388419408432 -0.06542872798585272 +135 2.013756885383165 -0.15612654092659334 0.5349019283627415 +124 -0.5212908614174182 0.7685855427870887 -0.12228979391994671 +301 0.48855352634840166 -1.2406754622002991 -0.08431072249939792 +221 -1.2260526209132598 0.7697110508869727 -0.5542459265345273 +149 -0.2107348825202514 0.22490448892353535 -0.5734046758064464 +235 -1.4630566299287793 0.5127970335856704 -0.6004850345593133 +268 0.5661524540264498 0.8991784804895261 -0.005988273242503317 +229 -0.8584020647535824 -0.25056183768697937 0.6902063254564769 +144 -0.46291169716408886 0.5111551390891086 1.1711664705383293 +142 -0.41757592752156836 0.21324275041440427 -1.2569024662297255 +119 0.5340652441413375 0.3164807148267359 -1.4743337919796309 +218 -1.0392995481658593 0.26241789884459166 0.7357941801129729 +269 0.7678562785093035 -1.9170146057209667 0.7772238925448399 +171 -0.4969590584187104 -0.596095006981118 -0.10809390580507182 +347 0.8436056567675704 -0.5476600028413069 -1.3395269452969696 +117 0.8095357513993098 0.14859594003753698 0.9460359145433276 +244 0.09898637700604154 1.9714533954146634 -1.2087777946497995 +46 -0.3820366350713078 0.32336042217403327 -0.9227515950377472 +97 -1.7189935642347989 -1.5765158910467392 0.8063603306333886 +155 0.36326503759730183 0.6548052876982512 1.620348248115881 +190 0.7808450444577382 0.6656743687730368 0.7660461630595695 +141 0.8693957537631642 1.3523683215558047 1.2211970208170133 +261 0.28442666039427394 -0.32073173144758543 1.583985092925248 +92 -0.7345577665025577 0.016229401856888797 0.3571609110744681 +327 1.500595660011905 2.328516151626208 -1.0480316997941985 +337 -2.026559556886336 -1.0216544907269516 -1.6983898702416695 +45 0.7296312803407121 -1.3823715012836595 -0.001888700820258285 +200 -1.5125957105846846 0.21807330099838138 1.0211540585201806 +19 0.20095464395150656 0.876426388172185 1.1335083283234622 +137 -0.6544379260019478 0.3996572012861071 1.5228974656760543 +127 -1.1436027430113194 0.5730519130732912 0.008333961575108378 +9 -0.42750265926865316 -0.5165855700703796 -1.0737944161142243 +122 -0.3470793076769018 -0.34708198826094805 1.1255388427785304 +213 1.835703281018243 0.8847420691344063 1.6530535667302775 +136 0.43589519224927076 -0.020299972081583365 0.747684835626366 +37 -1.148425632972328 -0.00642821348241146 0.9184878168029185 +34 -1.4186726525732596 0.4531027449345908 3.0048537054226916 +217 1.915040996479654 -1.732542284842007 0.44651597348176714 +250 0.5621559470017148 0.4079874575005626 1.303044522453095 +166 0.7893755845011986 0.43466399248524873 1.160997706352551 +150 -0.37696033158301806 1.0863822179294413 -2.078278052131126 +368 2.210878478411088 0.38296799766548134 1.0444089386311377 +339 1.4973183477847594 -0.7580085092724449 0.11364576051168895 +340 -0.3257916484956234 0.0813898939784988 -1.1040698774178863 +338 -1.0699596370620241 -1.0120808096694316 1.833778928251108 +201 -0.23917814210651525 -0.03394921352802534 -0.9718396302546122 +101 0.02844691201485288 -0.6506751616189366 -0.03984644326365714 +209 -0.9153220207336246 -1.5186563759968537 -1.0205115163511242 +168 0.8206949111387913 -0.4245501681797143 -0.7447438734980448 +216 -0.43707878972381015 -0.5291981706606685 1.1132283784486239 +203 -0.8017105024810447 0.33314329697566913 -0.5162714638483775 +179 -1.8007654528739871 -0.4670778758036332 0.23458485261416823 +181 0.5555468330191876 0.25910041403756756 -0.3316347961383419 +236 -0.8012681820545456 -0.5344531291884258 -0.08163768189012148 +18 1.9065170422999271 1.3540018286545739 1.1100685009732258 +363 0.2827677278721721 -0.3503610814118505 -1.1797786001961337 +198 -0.41882935960212925 0.8056124759016018 1.8622528356092367 +146 0.1474073717281029 1.699648861146042 1.0589630664233587 +284 -0.407232387684036 -0.11824885032252892 1.360138277573833 +207 -0.3298855435595792 -0.006765921450541862 0.2769759320227882 +183 0.06337061105143588 -0.48367890148177073 0.5050176946201105 +90 0.3184428577661019 0.9432678954749032 0.8928827031242041 +159 -0.5105050211567479 1.9463424976868646 0.32689317369973153 +274 1.3982542011798467 -0.27549013447341186 0.8666525994391387 +303 0.4978908819019676 1.2437279316470162 -0.10162615038846663 +315 -1.0164590430058362 -0.03269995674634833 0.6833370972687541 +11 0.3622774648719034 1.2005608993134556 -0.7399401748200916 +176 0.12717484954669636 -0.1874453653833894 -0.5308623715664049 +304 0.06155270894330727 0.03603614146908593 0.1329179976636057 +143 0.26847678011717396 -0.3583390732477076 1.7051362686528129 +275 0.33838601766084075 0.2950617938645766 -0.09418120915803613 +242 0.3073988441018431 -1.8086100776648917 -0.42916540436389544 +169 0.14874973578643622 -1.3199432376066533 0.7087936697125053 +86 -0.5239538553467294 1.3403598560019885 -0.2254748591815899 +333 -0.21788548307133926 -0.7324156012520107 0.1425582466646254 +294 0.6218138152225486 0.21868791299154444 0.8803681463521291 +310 -0.5282668664359558 -0.46220541267842175 -1.0627944759334662 +192 0.8557275799833504 1.4638168802662663 -0.6584377242390569 +280 -0.09918465909102868 -1.0727882372767648 0.1410570176454262 +164 -0.008014496582185324 0.5157698128135756 0.46160123613104664 +170 1.4950197089701442 3.424612541884591 -1.314342167688277 +256 0.06221965545636296 -0.8559730346941176 1.8154628407737485 +305 0.30469481973038853 -0.03817030163277567 -1.2365844444400544 +321 -0.3202998744384521 1.2283112281779653 1.823191101425018 +147 0.5820565680991441 0.36342122556604795 -0.2612619382618049 +204 -0.008409550806661968 1.171175221811852 -0.2917927123166712 +215 0.46773636429619847 -0.41233509768776383 -0.3263056272548713 +307 -0.07908782350310187 2.164168859748066 -0.9789469165714956 +230 0.8852323551048787 1.3865626751983875 0.5628005219581595 +357 -1.2576148747792928 0.03308240972261274 -1.5084612011551441 +273 0.5606862174415299 0.5124906231131765 -1.3826770688817982 +104 -0.10795450062494798 -2.791328634167407 1.1620113801205978 +326 0.2071603034556735 -0.40909146487793213 -0.896060232043604 +153 -0.45260595455551345 -0.3277317537659357 -0.13439736779275077 +10 2.7196279602592033 0.48777338008418347 0.18107892198434122 +17 -0.8413852713221374 -1.1275004082730866 -1.4487171872195708 +172 1.2930259795119698 0.14131239886642913 0.5257996818615889 +187 -1.8173970648752318 -0.28759466349432383 -1.7755081990758885 +246 -1.0149452724155728 -1.300181341724771 -0.976220324472834 +175 1.0435736653798136 -0.6355996329080813 -0.6337776368224881 +233 1.2293937984927237 -0.905059289715439 0.8454304677995911 +197 -0.22773405357421111 -0.7410347767485816 1.126629391166937 +36 -0.9705558369369324 0.33702279037561017 -1.064377132550976 +157 -0.05834073541273116 1.2094227269795201 1.0222926092654627 +212 0.013232248632983099 0.9236140505707409 1.261304943429413 +369 0.3957125732954573 -0.5984876528890495 -0.6144811927659548 +225 0.6396689699095744 -0.38272720995061654 -0.691909782028554 +88 -0.4143004926247838 -1.2942068299775036 -0.546740943598064 +180 0.04523325776155317 -0.05945543703566272 0.47333576015888584 +228 0.8374889207264015 -0.5976967042166498 0.026290439671542307 +296 0.7603590023814826 1.798573173748085 0.09638254026567694 +309 0.26044897388340504 -0.6796155915915322 -0.5500226485278027 +316 0.7809829226880511 -0.9911482041657326 -0.5982510531417577 +282 2.813391256963532 -0.7389301719245412 -1.317705839191937 +223 0.42512280312483486 0.39540872471182203 0.1359105288746332 +112 0.3204862890962222 -0.5808767554272332 -0.7511556946241044 +89 0.30853654184225165 1.4220670510027051 -2.1642949762748867 +191 0.20906754014854564 0.026904283363689382 0.39272994979179504 +237 0.8114113274128864 -1.2134195876500447 -1.2542604312044792 +226 0.05086738376609842 1.9155895254467763 0.5909889856323195 +231 0.12002855122048815 0.02004736909508279 0.11081960871345642 +49 0.03966621608393742 -0.8770492944397817 0.8690111691798925 +375 0.9491508595606913 0.58883338187899 -0.3157968091718698 +265 -1.202404469596496 -1.5086124324682335 0.25807518315254696 +193 0.4146818842856516 0.2647601963673656 0.730972113530503 +318 -1.8694737066425302 -0.761959044368273 -0.7096835210855107 +38 1.4229802153283508 -1.36140802862721 -0.8467736118278119 +195 -0.8905011743693773 0.7285788649892662 -1.1668737157134021 +224 0.27425001045805447 -1.4123472657200646 -1.3276958804580687 +139 0.17701044314199935 1.2384991288614933 0.707649077312958 +102 -0.49170524562266826 0.9342585115109375 0.4160956308860243 +263 -0.7682667946507794 0.5411620297128601 -0.14243425461628567 +361 0.4874350807265555 -1.118941056651683 0.4602449779293269 +298 0.04321754250044474 -0.15386666534573679 -1.0460367336946477 +106 -0.3645858676063196 -0.008671871254614383 -1.0359720474498813 +288 -1.275865518017513 -1.0371041509619956 2.212604082967035 +320 -0.377092487120416 -0.5974519455300853 -0.22840203412473642 +12 -0.24251540706937524 -0.1402656612039157 0.2434885714233267 +350 1.1678886543574276 -0.45657425471012764 -0.2662438133234255 +255 0.5964565878330671 -1.3463852257768025 1.2786356338266742 +264 1.6104915551559742 1.8273229008351088 -0.9803231882687425 +131 -0.8634566501958852 -0.3775110787982123 -0.4297068950811986 +271 0.022978578950211624 0.1537857816854949 0.41326352661226756 +239 1.1101812509452746 -1.0996094771595475 -0.5405483522697302 +247 0.366683557977341 -0.40591154743605157 0.3199408653703203 +336 -0.4204708954513029 1.1245949705896916 0.14059678344621293 +80 0.7468471903560799 0.16912425014962304 0.9566573830732898 +351 0.07048942766011615 -1.3084119272893855 -1.2549170044600249 +345 0.7055909005169286 1.5707280888607302 2.170499205441559 +23 -1.331563904677986 0.7554001948296128 0.6695113635015243 +372 -1.4331361061806305 -0.7926393821400735 0.5238882724688806 +374 -0.825494743089428 1.5035094266963547 1.4373542115371403 +99 0.27578368704586625 -0.6711803184635016 0.5730720207589178 +134 -1.1904489259413122 1.5650039062713583 -0.4846706283407857 +94 0.9633444927305759 0.47059281614148496 0.1502870940642896 +108 0.26924336654778097 -0.21911864351862886 0.3263366196031549 +116 0.6191352094412962 -0.7085456797691245 -0.2795453344586494 +47 -0.81507518857967 0.5002361185490026 0.1633824556071923 +177 0.9242227597235199 -0.9239301127385003 -0.6516754024576575 +154 0.36428957391605954 1.0522574437068934 0.47589301799726774 +272 -1.0875391115124131 -0.5442742977183277 0.6272696858994802 +292 -2.3018786976959547 -0.719034234609397 -0.3976068240680647 +348 -0.7074103387842228 -0.0767390137549914 -0.963801034994381 +113 0.0030054733602942266 -1.3950743743038958 1.867999225141668 +76 1.5225615991122337 -0.6220818112064357 -0.15128024907071225 +178 -0.9036534708064256 0.27189024225898883 -1.310213331624685 +82 -0.42289693438412584 -0.022877233686993723 0.16757191063647395 +358 -1.084491323240786 0.309617438081422 0.19221704824216043 +302 -1.0553000696338095 -0.7753368184729383 -1.6522442141368283 +13 0.845507404222631 -1.1655430839109384 1.5339500987877546 +72 0.41215075448394733 -1.3387634915542448 -1.701720507581037 +245 -0.34884333851309834 -1.599607748547356 -0.08374549876035683 +234 -1.8167563819027162 -1.1826697278339255 1.1323923705559067 +300 -1.1492146391765459 0.2483076272654141 -0.7388669957162219 +105 1.860014533900312 0.7148855192575438 0.950732381457607 +254 -0.6941521238655652 1.3286658685743733 -0.09912945530019143 +371 -0.03007825734775041 0.17488055593531995 -0.5660994145015367 +262 1.1816791457721831 -0.2527818393194355 0.49550489641014006 +266 0.7025922230527104 -1.3294406800025553 -0.610134301603067 +31 -1.015719812353546 0.699060801172419 0.9860089149766915 +267 0.38654355926704703 -0.1264135931208901 0.1337359898717711 +290 1.0106897270034887 -0.6174340186836875 0.17719301929654596 +324 1.5906920275906873 -1.4359983538965082 -0.8582706716695392 +293 0.9982234808302441 0.543717193528767 -2.062895773562878 +323 0.17420566156018166 -0.8499393438675438 -0.22821645799213797 +335 -1.4047556653990858 0.2558049214304259 -0.20559797586706147 +270 -0.6321821769779428 -0.4192527616747393 -0.8336466516152516 +173 -1.454149943391539 -0.7091620301715705 0.1032726804162123 +2 -0.13160744352132697 -0.8530661810441926 -1.4081064081887786 +210 0.005780708280217166 -0.1314037001754253 -0.2650271980684433 +125 -0.09249384396894937 -1.1079543363063478 0.5855224371258938 +214 0.5201018860617912 1.5761782081656692 0.035238788848664875 +258 0.029258855657727026 0.9978609610551674 -0.14936661862149073 +93 1.3599706012850858 0.5138196159795498 -0.5479657931310508 +24 -0.36848780789234786 0.5502667846431184 -0.8219909931831206 +152 1.443106679308555 -1.5881504830897177 0.5251248932583428 +367 -0.8318296913109121 -1.0659118655536617 1.4652035277005255 +249 -0.7272493937720567 -1.0554246074355031 1.9106526180491246 +252 0.15824074140715003 1.3574893627297528 0.849299710142209 +227 -1.8919742394027095 0.35022746838873914 -0.8716265785931281 +120 -0.571575152303992 -1.2924338935753592 1.6398975078681308 +342 0.04170661506757478 -0.2554943852733288 1.2031995777997446 +370 -0.3474083481747786 -0.8268210706239789 0.11710668216712806 +283 0.34259631654561 -0.638600994930959 0.021713727624721322 +279 -2.1091380649692364 0.5683510572154551 -0.9091778578938636 +314 -0.43834173946024524 -1.6956466398316619 -1.741986521654538 +297 0.9805330343066516 1.9653989039948883 -0.06267823210622318 +341 0.6436707559323198 0.17740641651830055 0.7923601196148916 +312 -1.4662653378890305 0.8912504951091632 -3.2848373130153616 +373 -0.3818721621040007 1.1303100555115857 1.117083484179991 +91 -1.0354512700928402 0.7952901789933705 -1.3376868649958413 +260 -0.7142984506137289 0.4503083150384257 0.7493938136595016 +286 0.12497815933423412 -1.4185031297528174 -0.7147963619923647 +277 -0.04273979718334558 0.6681668442079539 -1.627755052910915 +162 0.6571166297602984 0.4444526727563672 1.4878784469904562 +148 0.3177520883327088 1.0855120103126268 -0.6584725796441712 +199 -1.2545559409413416 -0.5694770345954823 0.33932040400166985 +59 -0.6235113592986508 -0.2086994539745325 1.6873018374682558 +240 0.705376364763962 -0.6227531276788822 1.6071635134558022 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long index 27d7cd3167..bd405aad37 100644 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long @@ -10,15 +10,15 @@ variable cut_coul equal 2.0 # Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- -units lj -boundary p p p # periodic at all axes -atom_style full +units lj +boundary p p p # periodic at all axes +atom_style full dimension 3 -bond_style none -angle_style none -dihedral_style none -improper_style none +bond_style none +angle_style none +dihedral_style none +improper_style none newton on comm_modify vel yes # store info of ghost atoms btw processors @@ -27,68 +27,32 @@ comm_modify vel yes # store info of ghost atoms btw processors # Box creation and configuration #------------------------------------------------------------------------------- -## Box definition -region box block 0 5 0 5 0 5 # 5x5x5 reduced dimensions -create_box 3 box # 3 species in the box - -# Random insertion of beads, number density of 3.0 -# Insert Water beads Type 1 -create_atoms 1 random 315 ${seed} box overlap 0.1 maxtry 5000 -# Insert Sodium beads Type 2 -create_atoms 2 random 30 ${seed} box overlap 0.1 maxtry 5000 -# Insert Chlorure beads Type 3 -create_atoms 3 random 30 ${seed} box overlap 0.1 maxtry 5000 - -# Define masses -mass 1 1.00000 -mass 2 1.00000 -mass 3 1.00000 - -# Define Charges -set type 1 charge 0.000 -set type 2 charge 1.000 -set type 3 charge -1.000 - -# Initiate velocities -velocity all create 1 35642 dist gaussian mom yes rot no - - # Define pair style and coefficients pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +read_data data.dpd_coul_slater_long + # Enable long range electrostatics solver -kspace_style pppm 5e-04 - -# Define interactions without coulombic interactions -pair_coeff 1 1*3 78.0 4.5 - -# Define interactions with coulombic interactions (both beads charged) -pair_coeff 2*3 2*3 78.0 4.5 yes +kspace_style pppm 1e-04 # Construct neighbors every steps neighbor 1.0 bin neigh_modify every 1 delay 0 check yes - -#------------------------------------------------------------------------------- -# Minimize -#------------------------------------------------------------------------------- - -minimize 1e-4 1e-4 1000 1000 - #------------------------------------------------------------------------------- # Run the simulation #------------------------------------------------------------------------------- -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax thermo_modify norm no -thermo 100 +thermo 100 timestep 0.01 run_style verlet -fix 1 all nve +fix 1 all nve -run 5000 +run 1000 + +unfix 1 -unfix 1 \ No newline at end of file diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 new file mode 100644 index 0000000000..39c0ded481 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 24389 8000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.271905 125 4673.0443 0 -30.365103 4642.6792 552.58214 646.76798 65.851035 + 100 1.0614027 69.794624 125 4659.0139 0 -31.906319 4627.1075 595.44692 612.94396 60.338653 + 200 0.9422517 68.721098 125 4687.8862 0 -33.81531 4654.0709 528.6032 620.25627 62.726994 + 300 0.8956649 69.323482 125 4721.0824 0 -33.854275 4687.2281 502.46801 670.22699 73.087908 + 400 0.99584547 69.670416 125 4713.9086 0 -30.783633 4683.125 558.66931 607.65881 59.224652 + 500 1.0565931 69.497816 125 4701.2584 0 -26.80545 4674.4529 592.74873 646.18907 71.398122 + 600 1.0071523 70.26222 125 4659.2061 0 -29.98909 4629.217 565.01243 630.00244 58.264115 + 700 1.0507355 67.920078 125 4695.255 0 -32.649209 4662.6058 589.46259 651.80459 70.573524 + 800 0.98561942 68.279591 125 4745.7603 0 -28.98491 4716.7754 552.9325 627.14371 67.196483 + 900 0.96470105 70.742864 125 4706.3605 0 -30.271633 4676.0889 541.19729 644.43036 79.474998 + 1000 1.0204819 70.164419 125 4654.6077 0 -27.797433 4626.8103 572.49035 624.19728 71.825307 +Loop time of 2.10153 on 1 procs for 1000 steps with 375 atoms + +Performance: 411128.483 tau/day, 475.843 timesteps/s, 178.441 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 56.05 +Bond | 6.507e-05 | 6.507e-05 | 6.507e-05 | 0.0 | 0.00 +Kspace | 0.74636 | 0.74636 | 0.74636 | 0.0 | 35.51 +Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 6.14 +Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 1.89 +Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 0.01 +Modify | 0.0037596 | 0.0037596 | 0.0037596 | 0.0 | 0.18 +Other | | 0.004451 | | | 0.21 + +Nlocal: 375 ave 375 max 375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3613 ave 3613 max 3613 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 62354 ave 62354 max 62354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 62354 +Ave neighs/atom = 166.27733 +Ave special neighs/atom = 0 +Neighbor list builds = 65 +Dangerous builds = 0 + +unfix 1 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 new file mode 100644 index 0000000000..445baac0f7 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10469 2000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.076433 125 4673.0443 0 -30.365103 4642.6792 552.58214 613.18374 70.700582 + 100 0.95374867 69.110009 125 4681.1097 0 -31.260804 4649.8489 535.053 629.95109 62.05418 + 200 1.0076152 69.824904 125 4670.7458 0 -28.382203 4642.3636 565.27213 656.8501 72.049813 + 300 1.0014752 69.666331 125 4696.454 0 -26.943577 4669.5105 561.8276 631.49861 74.737274 + 400 0.98863876 69.731774 125 4700.7552 0 -23.816077 4676.9391 554.62634 637.74742 68.928573 + 500 0.95782852 68.588075 125 4698.588 0 -29.249543 4669.3385 537.3418 646.31897 68.800569 + 600 0.97443232 70.864079 125 4674.8821 0 -26.415644 4648.4664 546.65653 606.50755 78.664429 + 700 0.98783988 68.908299 125 4692.5536 0 -28.092022 4664.4616 554.17817 638.98401 69.691814 + 800 0.98000145 69.83977 125 4706.6365 0 -29.648365 4676.9881 549.78082 626.84362 73.133934 + 900 1.0526251 69.466078 125 4671.9648 0 -30.941117 4641.0237 590.52269 618.1049 62.333546 + 1000 0.98340746 69.527121 125 4728.2894 0 -31.869907 4696.4195 551.69159 630.14208 61.392611 +Loop time of 0.928543 on 4 procs for 1000 steps with 375 atoms + +Performance: 930490.137 tau/day, 1076.956 timesteps/s, 403.859 katom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.30761 | 0.34974 | 0.38864 | 4.9 | 37.67 +Bond | 8.4633e-05 | 9.0539e-05 | 9.9184e-05 | 0.0 | 0.01 +Kspace | 0.39038 | 0.42976 | 0.47215 | 4.4 | 46.28 +Neigh | 0.033986 | 0.035576 | 0.036791 | 0.5 | 3.83 +Comm | 0.10247 | 0.10324 | 0.10481 | 0.3 | 11.12 +Output | 0.00024145 | 0.00027404 | 0.00036867 | 0.0 | 0.03 +Modify | 0.0022402 | 0.0025068 | 0.0026343 | 0.3 | 0.27 +Other | | 0.007356 | | | 0.79 + +Nlocal: 93.75 ave 96 max 93 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 2289.75 ave 2317 max 2271 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 15590.2 ave 16765 max 14540 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 62361 +Ave neighs/atom = 166.296 +Ave special neighs/atom = 0 +Neighbor list builds = 64 +Dangerous builds = 0 + +unfix 1 + +Total wall time: 0:00:00 From 45508baee50241c8d5dbf5bbbc69df0c46d66ed7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 11:08:31 -0400 Subject: [PATCH 260/332] major refactor for restart, data file handling. removal of dead code. --- lib/gpu/lal_dpd_coul_slater_long.cpp | 5 +- lib/gpu/lal_dpd_coul_slater_long.cu | 10 +-- lib/gpu/lal_dpd_coul_slater_long.h | 15 ++-- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 32 +++---- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 93 +++++++-------------- src/DPD-BASIC/pair_dpd_coul_slater_long.h | 4 +- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 49 ++++++----- 7 files changed, 90 insertions(+), 118 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index cef2c594a1..aa2b73566c 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -47,8 +47,7 @@ int DPDCoulSlaterLongT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, - double **host_cut_slatersq, double **host_scale, - double *host_special_lj, + double **host_cut_slatersq, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, @@ -115,7 +114,7 @@ int DPDCoulSlaterLongT::init(const int ntypes, cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, - host_cut_dpdsq, host_scale, host_cut_slatersq); + host_cut_dpdsq,host_cut_slatersq); double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index 2c8f020c8d..d9679ccdfd 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -289,8 +289,8 @@ __kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_, // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff - // cutsq[mtype].w -> Coulombic squared cutoff - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + // cutsq[mtype].z -> Coulombic squared cutoff + if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; numtyp grij = g_ewald * r; @@ -426,7 +426,7 @@ __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_, int mtype=itype+jx.w; - /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = cut_slatersq if (rsq Coulombic squared cutoff - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + // cutsq[mtype].z -> Coulombic squared cutoff + if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; numtyp grij = g_ewald * r; diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index e8e413b26a..1870255998 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -37,13 +37,12 @@ class DPDCoulSlaterLong : public BaseDPD { * - -3 if there is an out of memory error * - -4 if the GPU library was not compiled for GPU * - -5 Double precision is not supported on card **/ - int init(const int ntypes, double **host_cutsq, double **host_a0, - double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double **host_scale, double *host_special_lj, bool tstat_only, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, const double gpu_split, FILE *screen, double *host_special_coul, - const double qqrd2e, const double g_ewald, const double lamda); + int init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_slatersq, double *host_special_lj, bool tstat_only, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen, double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ @@ -66,7 +65,7 @@ class DPDCoulSlaterLong : public BaseDPD { /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.w = cut_slatersq UCL_D_Vec cutsq; /// Special LJ values diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index 35350aca6d..ceed1b85be 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -27,12 +27,14 @@ static DPDCoulSlaterLong DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double **host_scale, double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen, double *host_special_coul, - const double qqrd2e, const double g_ewald, const double lamda) { +int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut_dpd, + double **host_cut_dpdsq, double **host_cut_slatersq, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda) { DPDCMF.clear(); gpu_mode=DPDCMF.device->gpu_mode(); double gpu_split=DPDCMF.device->particle_split(); @@ -55,11 +57,10 @@ int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double int init_ok=0; if (world_me==0) - init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, - host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, - host_scale, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen, - host_special_coul,qqrd2e, g_ewald, lamda); + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, + host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, + max_nbors, maxspecial, cell_size, gpu_split, screen, host_special_coul, + qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -75,11 +76,10 @@ int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, - host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, - host_scale, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen, - host_special_coul,qqrd2e, g_ewald, lamda); + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, + host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, + max_nbors, maxspecial, cell_size, gpu_split, screen, host_special_coul, + qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 7e4d267045..c4af283a9e 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -41,12 +41,13 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) +PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : + Pair(lmp), cut_dpd(nullptr), cut_dpdsq(nullptr), cut_slatersq(nullptr), + a0(nullptr), gamma(nullptr), sigma(nullptr), random(nullptr) { writedata = 1; ewaldflag = pppmflag = 1; - qdist = 0.0; - random = nullptr; + respa_enable = 0; } /* ---------------------------------------------------------------------- */ @@ -60,14 +61,12 @@ PairDPDCoulSlaterLong::~PairDPDCoulSlaterLong() memory->destroy(cutsq); memory->destroy(cut_dpd); memory->destroy(cut_dpdsq); - memory->destroy(cut_slater); memory->destroy(cut_slatersq); memory->destroy(cut); memory->destroy(a0); memory->destroy(gamma); memory->destroy(sigma); - memory->destroy(scale); } if (random) delete random; @@ -178,7 +177,7 @@ void PairDPDCoulSlaterLong::compute(int eflag, int vflag) t = 1.0 / (1.0 + EWALD_P*grij); erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); - prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + prefactor = qqrd2e * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); forcecoul *= r2inv; @@ -227,12 +226,9 @@ void PairDPDCoulSlaterLong::allocate() setflag[i][j] = 0; memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(scale,n+1,n+1,"pair:scale"); - memory->create(cut,n+1,n+1,"pair:cut"); memory->create(cut_dpd,n+1,n+1,"pair:cut_dpd"); memory->create(cut_dpdsq,n+1,n+1,"pair:cut_dpdsq"); - memory->create(cut_slater,n+1,n+1,"pair:cut_slater"); memory->create(cut_slatersq,n+1,n+1,"pair:cut_slatersq"); memory->create(a0,n+1,n+1,"pair:a0"); memory->create(gamma,n+1,n+1,"pair:gamma"); @@ -256,9 +252,11 @@ void PairDPDCoulSlaterLong::settings(int narg, char **arg) seed = utils::inumeric(FLERR,arg[2],false,lmp); lamda = utils::numeric(FLERR,arg[3],false,lmp); cut_coul = utils::numeric(FLERR,arg[4],false,lmp); + // initialize Marsaglia RNG with processor-unique seed - if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); + if (seed <= 0) + error->all(FLERR,"Invalid random seed {} for pair_style dpd/coul/slater/long command", seed); delete random; random = new RanMars(lmp,seed + comm->me); @@ -294,7 +292,7 @@ void PairDPDCoulSlaterLong::coeff(int narg, char **arg) if (narg > 4) { bool do_slater = utils::logical(FLERR,arg[4],false,lmp); - if (do_slater) cut_two = cut_coul+2.0*qdist; + if (do_slater) cut_two = cut_coul; } if (narg > 5) cut_one = utils::numeric(FLERR,arg[5],false,lmp); @@ -305,10 +303,9 @@ void PairDPDCoulSlaterLong::coeff(int narg, char **arg) a0[i][j] = a0_one; gamma[i][j] = gamma_one; cut_dpd[i][j] = cut_one; - cut_slater[i][j] = cut_two; + cut_slatersq[i][j] = cut_two * cut_two; cut[i][j] = MAX(cut_one, cut_two); setflag[i][j] = 1; - scale[i][j] = 1.0; count++; } } @@ -360,20 +357,16 @@ double PairDPDCoulSlaterLong::init_one(int i, int j) sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); cut_dpdsq[i][j] = cut_dpd[i][j] * cut_dpd[i][j]; - cut_dpdsq[j][i] = cut_dpdsq[i][j]; - cut_slatersq[i][j] = cut_slater[i][j] * cut_slater[i][j]; - cut_slatersq[j][i] = cut_slatersq[i][j]; a0[j][i] = a0[i][j]; gamma[j][i] = gamma[i][j]; sigma[j][i] = sigma[i][j]; - scale[j][i] = scale[i][j]; cut_dpd[j][i] = cut_dpd[i][j]; - cut_slater[j][i] = cut_slater[i][j]; cut[j][i] = cut[i][j]; + cut_dpdsq[j][i] = cut_dpdsq[i][j]; + cut_slatersq[j][i] = cut_slatersq[i][j]; - //return cut[i][j]; - return MAX(cut_dpd[i][j], cut_slater[i][j]); + return MAX(cut_dpd[i][j], sqrt(cut_slatersq[i][j])); } /* ---------------------------------------------------------------------- @@ -385,7 +378,7 @@ void PairDPDCoulSlaterLong::write_restart(FILE *fp) write_restart_settings(fp); int i,j; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { @@ -393,12 +386,10 @@ void PairDPDCoulSlaterLong::write_restart(FILE *fp) fwrite(&gamma[i][j],sizeof(double),1,fp); fwrite(&cut[i][j],sizeof(double),1,fp); fwrite(&cut_dpd[i][j],sizeof(double),1,fp); - fwrite(&cut_dpdsq[i][j],sizeof(double),1,fp); - fwrite(&cut_slater[i][j],sizeof(double),1,fp); fwrite(&cut_slatersq[i][j],sizeof(double),1,fp); - fwrite(&scale[i][j],sizeof(double),1,fp); } } + } } /* ---------------------------------------------------------------------- @@ -413,7 +404,7 @@ void PairDPDCoulSlaterLong::read_restart(FILE *fp) int i,j; int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); @@ -422,18 +413,17 @@ void PairDPDCoulSlaterLong::read_restart(FILE *fp) utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &scale[i][j],sizeof(double),1,fp, nullptr, error); + utils::sfread(FLERR,&cut_dpd[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_slatersq[i][j],sizeof(double),1,fp,nullptr,error); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_dpd[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_dpdsq[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_slater[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_slatersq[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world); } } + } } /* ---------------------------------------------------------------------- @@ -445,14 +435,8 @@ void PairDPDCoulSlaterLong::write_restart_settings(FILE *fp) fwrite(&temperature,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); fwrite(&seed,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); - fwrite(&cut_coul,sizeof(double),1,fp); - fwrite(&cut_dpd,sizeof(double),1,fp); - fwrite(&cut_dpdsq,sizeof(double),1,fp); - fwrite(&cut_slater,sizeof(double),1,fp); - fwrite(&cut_slatersq,sizeof(double),1,fp); fwrite(&lamda,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); } /* ---------------------------------------------------------------------- @@ -465,22 +449,14 @@ void PairDPDCoulSlaterLong::read_restart_settings(FILE *fp) utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&seed,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_coul,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_dpd,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_dpdsq,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_slater,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_slatersq,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &lamda,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &offset_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&lamda,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,nullptr,error); } MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&seed,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); - MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); // initialize Marsaglia RNG with processor-unique seed // same seed that pair_style command initially specified @@ -507,13 +483,14 @@ void PairDPDCoulSlaterLong::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g %g %g\n",i,j,a0[i][j],gamma[i][j],cut[i][j]); + fprintf(fp,"%d %d %g %g %s %g\n",i,j,a0[i][j],gamma[i][j], + (cut_slatersq[i][j] == 0.0) ? "yes" : "no", cut_dpd[i][j]); } /* ---------------------------------------------------------------------- */ double PairDPDCoulSlaterLong::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_dpd, double &fforce) + double factor_coul, double factor_dpd, double &fforce) { double r,rinv,wd,phi; double r2inv,grij,expm2,t,erfc,prefactor; @@ -557,17 +534,11 @@ double PairDPDCoulSlaterLong::single(int i, int j, int itype, int jtype, double void *PairDPDCoulSlaterLong::extract(const char *str, int &dim) { - if (strcmp(str,"cut_coul") == 0) { - dim = 0; - return (void *) &cut_coul; - } - if (strcmp(str,"lamda") == 0) { - dim = 0; - return (void *) &lamda; - } - if (strcmp(str,"scale") == 0) { - dim = 2; - return (void *) scale; - } + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + if (strcmp(str,"lamda") == 0) return (void *) &lamda; + dim = 2; + if (strcmp(str,"a0") == 0) return (void *) a0; + if (strcmp(str,"gamma") == 0) return (void *) gamma; return nullptr; } diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h index 36558ccf24..c5fb975fbe 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -47,15 +47,13 @@ class PairDPDCoulSlaterLong : public Pair { double special_sqrt[4]; int seed; double **cut; - double **cut_dpd, **cut_dpdsq; - double **cut_slater, **cut_slatersq; + double **cut_dpd, **cut_dpdsq, **cut_slatersq; double **a0, **gamma; double **sigma; class RanMars *random; double cut_coul, qdist; double lamda; double g_ewald; - double **scale; virtual void allocate(); }; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 8591a894b3..1acd95b30c 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -39,26 +39,32 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition -int dpd_coul_slater_long_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double **host_scale, double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen, double *host_special_coul, - const double qqrd2e, const double g_ewald, const double lamda); +int dpd_coul_slater_long_gpu_init(const int ntypes, double **cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut_dpd, + double **host_cut_dpdsq, double **host_cut_slatersq, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda); void dpd_coul_slater_long_gpu_clear(); -int **dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, - int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success, double **host_v, - const double dtinvsqrt, const int seed, const int timestep, double *boxlo, - double *prd); -void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, - int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, tagint *tag, double **host_v, - const double dtinvsqrt, const int seed, const int timestep, const int nlocal, - double *boxlo, double *prd); +int **dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, double **host_v, const double dtinvsqrt, + const int seed, const int timestep, double *boxlo, + double *prd); +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, const int seed, + const int timestep, const int nlocal, double *boxlo, + double *prd); void dpd_coul_slater_long_gpu_get_extra_data(double *host_q); @@ -316,8 +322,7 @@ void PairDPDCoulSlaterLongGPU::init_style() int mnf = 5e-2 * neighbor->oneatom; int success = dpd_coul_slater_long_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, - cut_dpd, cut_dpdsq, cut_slatersq, scale, - force->special_lj, atom->nlocal, + cut_dpd, cut_dpdsq, cut_slatersq, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, force->special_coul, force->qqrd2e, g_ewald, lamda); GPU_EXTRA::check_flag(success, error, world); @@ -444,7 +449,7 @@ void PairDPDCoulSlaterLongGPU::cpu_compute(int start, int inum, int eflag, int / t = 1.0 / (1.0 + EWALD_P*grij); erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); - prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + prefactor = qqrd2e * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); forcecoul *= r2inv; From 80556214e424751bf801d73d137b3566792f1165 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 13:57:10 -0400 Subject: [PATCH 261/332] remove unused class member --- src/EXTRA-PAIR/pair_coul_slater_long.cpp | 3 +-- src/EXTRA-PAIR/pair_coul_slater_long.h | 4 +--- 2 files changed, 2 insertions(+), 5 deletions(-) diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp index 65906f73b5..09926f6533 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp +++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp @@ -39,7 +39,6 @@ using namespace EwaldConst; PairCoulSlaterLong::PairCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; - qdist = 0.0; } /* ---------------------------------------------------------------------- */ @@ -232,7 +231,7 @@ void PairCoulSlaterLong::init_style() double PairCoulSlaterLong::init_one(int i, int j) { scale[j][i] = scale[i][j]; - return cut_coul+2.0*qdist; + return cut_coul; } /* ---------------------------------------------------------------------- diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.h b/src/EXTRA-PAIR/pair_coul_slater_long.h index ef1742ece1..04e0bfe35b 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.h +++ b/src/EXTRA-PAIR/pair_coul_slater_long.h @@ -41,9 +41,7 @@ class PairCoulSlaterLong : public Pair { void *extract(const char *, int &) override; protected: - double cut_coul, cut_coulsq, qdist; - double lamda; - double g_ewald; + double cut_coul, cut_coulsq, lamda, g_ewald; double **scale; virtual void allocate(); From ddec24308cb32da531d9d4859409ebac29813429 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 14:49:39 -0400 Subject: [PATCH 262/332] small docs and spelling corrections and updates --- doc/src/pair_dpd_coul_slater_long.rst | 6 ++++-- doc/src/run_style.rst | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + 3 files changed, 6 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index fde8aa7626..24e8a3b09f 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -37,13 +37,15 @@ Examples Description """"""""""" +.. versionadded:: TBD + Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics (DPD) following the exposition in :ref:`(Groot) ` with the addition of electrostatic interactions. The coulombic forces in mesoscopic models employ potentials without explicit excluded-volume interactions. The goal is to prevent artificial ionic pair formation by including a charge distribution in the Coulomb potential, following the formulation of -:ref:`(Melchor) `: +:ref:`(Melchor) `: The force on bead I due to bead J is given as a sum of 4 terms @@ -172,6 +174,6 @@ is_charged = no **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). -.. _Melchor: +.. _Melchor1: **(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index a36e2bf666..c06cef4296 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -331,7 +331,7 @@ REPLICA package. Correspondingly the *respa/omp* style is available only if the OPENMP package was included. See the :doc:`Build package ` page for more info. -Run style *verlet/split* It is not compatible with kspace styles from +Run style *verlet/split* is not compatible with kspace styles from the INTEL package and it is not compatible with any TIP4P styles. Whenever using rRESPA, the user should experiment with trade-offs in diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 536c7f7ae3..b189e16953 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2962,6 +2962,7 @@ Priya proc Proc procs +proggrid progguide Prony ps From 8d69bd77eff5aa9269ec02c9e7b63cc417811567 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 18:25:35 -0400 Subject: [PATCH 263/332] don't throw an error when reading QEq parameters from file --- src/REAXFF/fix_qeq_reaxff.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index e6d5315823..7e935fd6cd 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -233,6 +233,8 @@ void FixQEqReaxFF::pertype_parameters(char *arg) return; } else if (utils::strmatch(arg,"^reax/c")) { error->all(FLERR, "Fix qeq/reaxff keyword 'reax/c' is obsolete; please use 'reaxff'"); + } else if (platform::file_is_readable(arg)) { + ; // arg is readable file. will read below } else { error->all(FLERR, "Unknown fix qeq/reaxff keyword {}", arg); } From c8dc135b8ffefe8df79520a0c8a0b7bdabbe813c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 09:22:32 -0400 Subject: [PATCH 264/332] update according to "include-what-you-use" principles --- src/CG-DNA/constants_oxdna.cpp | 2 ++ src/CG-DNA/constants_oxdna.h | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp index 0c5ff27149..fa7364cb85 100644 --- a/src/CG-DNA/constants_oxdna.cpp +++ b/src/CG-DNA/constants_oxdna.cpp @@ -17,6 +17,8 @@ #include "constants_oxdna.h" +#include "update.h" + namespace LAMMPS_NS { ConstantsOxdna::ConstantsOxdna(class LAMMPS *lmp) : Pointers(lmp) diff --git a/src/CG-DNA/constants_oxdna.h b/src/CG-DNA/constants_oxdna.h index 69defbc0ea..3ebcc47aff 100644 --- a/src/CG-DNA/constants_oxdna.h +++ b/src/CG-DNA/constants_oxdna.h @@ -14,7 +14,7 @@ #ifndef CONSTANTS_OXDNA_H #define CONSTANTS_OXDNA_H -#include "update.h" +#include "pointers.h" namespace LAMMPS_NS { From 001ac67b3b2b0c10458df1fa2db3cc02f11f6720 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 09:23:32 -0400 Subject: [PATCH 265/332] apply clang-format --- src/CG-DNA/constants_oxdna.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp index fa7364cb85..3de3b9e57a 100644 --- a/src/CG-DNA/constants_oxdna.cpp +++ b/src/CG-DNA/constants_oxdna.cpp @@ -38,8 +38,8 @@ double ConstantsOxdna::d_cb = +0.4; // oxDNA 2 parameters double ConstantsOxdna::d_cs_x = -0.34; double ConstantsOxdna::d_cs_y = +0.3408; -double ConstantsOxdna::lambda_dh_one_prefactor = +0.3616455075438555; // = C1 -double ConstantsOxdna::qeff_dh_pf_one_prefactor = +0.08173808693529228; // = C2 +double ConstantsOxdna::lambda_dh_one_prefactor = +0.3616455075438555; // = C1 +double ConstantsOxdna::qeff_dh_pf_one_prefactor = +0.08173808693529228; // = C2 // oxRNA 2 parameters double ConstantsOxdna::d_cs_z = +0.2; double ConstantsOxdna::d_cst_x_3p = +0.4; @@ -57,8 +57,8 @@ void ConstantsOxdna::set_real_units() // oxDNA 2 parameters in real units d_cs_x = -2.89612; d_cs_y = +2.9029344; - lambda_dh_one_prefactor = +0.05624154892; // = C1 * 8.518 * sqrt(k_B/4.142e-20) - qeff_dh_pf_one_prefactor = +4.15079634587587; // = C2 * 5.961689060210325 * 8.518 + lambda_dh_one_prefactor = +0.05624154892; // = C1 * 8.518 * sqrt(k_B/4.142e-20) + qeff_dh_pf_one_prefactor = +4.15079634587587; // = C2 * 5.961689060210325 * 8.518 // oxRNA 2 parameters in real units // d_cs_x = -3.4072 = d_cs for RNA d_cs_z = +1.7036; From 00d7aa935ff843fdc1a4df256574c0dda995ee8f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 09:39:21 -0400 Subject: [PATCH 266/332] follow LAMMPS programming style more closely, silence compiler warnings --- src/CG-DNA/bond_oxdna_fene.cpp | 6 ++++-- src/CG-DNA/pair_oxdna2_coaxstk.cpp | 6 ++++-- src/CG-DNA/pair_oxdna2_dh.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_coaxstk.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_excv.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_hbond.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_stk.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_xstk.cpp | 6 ++++-- src/CG-DNA/pair_oxrna2_stk.cpp | 6 ++++-- src/CG-DNA/pair_oxrna2_xstk.cpp | 6 ++++-- 10 files changed, 40 insertions(+), 20 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 623963e925..f5edee9a05 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -338,7 +338,7 @@ void BondOxdnaFene::coeff(int narg, char **arg) char * line; std::string iloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -354,7 +354,9 @@ void BondOxdnaFene::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || potential_name != "fene") error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", arg[1], arg[0]); + if ((iloc != arg[0]) || (potential_name != "fene")) + error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", + arg[1], arg[0]); } MPI_Bcast(&k_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index bf8c8e545a..a0f7c9e7e5 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -618,7 +618,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -656,7 +656,9 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "coaxstk")) + error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index 1073eab844..f0bdf195c1 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -312,7 +312,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -326,7 +326,9 @@ void PairOxdna2Dh::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "dh") error->one(FLERR, "No corresponding dh potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "dh")) + error->one(FLERR, "No corresponding dh potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); } MPI_Bcast(&qeff_dh_one, 1, MPI_DOUBLE, 0, world); } else qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); // else, it is effective charge diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 3b955a7db4..d00e9fedf8 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -755,7 +755,7 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -795,7 +795,9 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "coaxstk")) + error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 0b8452a12b..3e92512f4d 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -543,7 +543,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -572,7 +572,9 @@ void PairOxdnaExcv::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "excv") error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "excv")) + error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&epsilon_ss_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 0f7db91300..ba82aeef83 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -710,7 +710,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -755,7 +755,9 @@ void PairOxdnaHbond::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "hbond") error->one(FLERR, "No corresponding hbond potential found in file {} for pair type {} {}", arg[3], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "hbond")) + error->one(FLERR, "No corresponding hbond potential found in file {} for pair type {} {}", + arg[3], arg[0], arg[1]); } MPI_Bcast(&epsilon_hb_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index d7f85cb274..301782d212 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -841,7 +841,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -875,7 +875,9 @@ void PairOxdnaStk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "stk")) + error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); } MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index a634433fb1..646c0f7216 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -700,7 +700,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -743,7 +743,9 @@ void PairOxdnaXstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "xstk")) + error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index 630b8f3c5b..423235b46a 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -918,7 +918,7 @@ void PairOxrna2Stk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -957,7 +957,9 @@ void PairOxrna2Stk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "stk")) + error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); } MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index 7c551f4e67..ee7ca141f8 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -643,7 +643,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -682,7 +682,9 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "xstk")) + error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); From 734fdf4a461d32932692dc5b7dda517e9a46da46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 14:33:26 -0400 Subject: [PATCH 267/332] rename CG-DNA potential files --- doc/src/bond_oxdna.rst | 100 +++++----- doc/src/pair_oxdna.rst | 161 +++++++++------- doc/src/pair_oxdna2.rst | 170 ++++++++++------- doc/src/pair_oxrna2.rst | 180 +++++++++++------- .../lj_units/oxDNA/potential_file/in.duplex1 | 16 +- .../oxDNA/potential_file/oxdna_lj.cgdna | 1 + .../lj_units/oxDNA2/potential_file/in.duplex1 | 24 +-- .../oxDNA2/potential_file/oxdna2_lj.cgdna | 1 + .../lj_units/oxRNA2/potential_file/in.duplex2 | 26 +-- .../oxRNA2/potential_file/oxrna2_lj.cgdna | 1 + .../oxDNA/potential_file/in.duplex1 | 22 +-- .../oxDNA/potential_file/oxdna_real.cgdna | 1 + .../oxDNA2/potential_file/in.duplex1 | 24 +-- .../oxDNA2/potential_file/oxdna2_real.cgdna | 1 + .../oxRNA2/potential_file/in.duplex2 | 26 +-- .../oxRNA2/potential_file/oxrna2_real.cgdna | 1 + potentials/README | 1 + potentials/{oxdna2.lj => oxdna2_lj.cgdna} | 0 potentials/{oxdna2.real => oxdna2_real.cgdna} | 0 potentials/{oxdna.lj => oxdna_lj.cgdna} | 0 potentials/{oxdna.real => oxdna_real.cgdna} | 0 potentials/{oxrna2.lj => oxrna2_lj.cgdna} | 0 potentials/{oxrna2.real => oxrna2_real.cgdna} | 0 purge-workflows.py | 22 +++ src/CG-DNA/pair_oxdna2_dh.cpp | 2 +- 25 files changed, 461 insertions(+), 319 deletions(-) create mode 120000 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna rename potentials/{oxdna2.lj => oxdna2_lj.cgdna} (100%) rename potentials/{oxdna2.real => oxdna2_real.cgdna} (100%) rename potentials/{oxdna.lj => oxdna_lj.cgdna} (100%) rename potentials/{oxdna.real => oxdna_real.cgdna} (100%) rename potentials/{oxrna2.lj => oxrna2_lj.cgdna} (100%) rename potentials/{oxrna2.real => oxrna2_real.cgdna} (100%) create mode 100644 purge-workflows.py diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index c6c11ba095..f395634b0b 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -38,7 +38,7 @@ Examples bond_coeff * 2.0 0.25 0.76107 bond_style oxdna/fene - bond_coeff * oxdna.lj + bond_coeff * oxdna_lj.cgdna # Real units bond_style oxdna/fene @@ -51,14 +51,17 @@ Examples bond_coeff * 11.92337812042065 2.1295 6.482800913 bond_style oxrna2/fene - bond_coeff * oxrna2.real + bond_coeff * oxrna2_real.cgdna .. note:: - The coefficients in the above examples have to be kept fixed and cannot - be changed without reparameterizing the entire model. They are provided in forms - compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name - of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + + The coefficients in the above examples have to be kept fixed and + cannot be changed without reparameterizing the entire model. They are + provided in forms compatible with both *units lj* and *units real* + (see documentation of :doc:`units `). These can also be read + from a potential file with correct unit style by specifying the name + of the file. Several potential files for each unit style are included + in the ``potentials`` directory of the LAMMPS distribution. Description """"""""""" @@ -70,15 +73,14 @@ The *oxdna/fene*, *oxdna2/fene*, and *oxrna2/fene* bond styles use the potential E = - \frac{\epsilon}{2} \ln \left[ 1 - \left(\frac{r-r_0}{\Delta}\right)^2\right] to define a modified finite extensible nonlinear elastic (FENE) -potential :ref:`(Ouldridge) ` to model the connectivity of the -phosphate backbone in the oxDNA/oxRNA force field for coarse-grained +potential :ref:`(Ouldridge) ` to model the connectivity of +the phosphate backbone in the oxDNA/oxRNA force field for coarse-grained modelling of DNA/RNA. The following coefficients must be defined for the bond type via the :doc:`bond_coeff ` command as given in the above example, or -in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` -commands: +in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands: * :math:`\epsilon` (energy) * :math:`\Delta` (distance) @@ -86,39 +88,40 @@ commands: .. note:: - The oxDNA bond style has to be used together with the - corresponding oxDNA pair styles for excluded volume interaction - *oxdna/excv* , stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and - coaxial stacking interaction *oxdna/coaxstk* as well as - hydrogen-bonding interaction *oxdna/hbond* (see also documentation of - :doc:`pair_style oxdna/excv `). For the oxDNA2 - :ref:`(Snodin) ` bond style the analogous pair styles - *oxdna2/excv* , *oxdna2/stk* , *oxdna2/xstk* , *oxdna2/coaxstk* , - *oxdna2/hbond* and an additional Debye-Hueckel pair style - *oxdna2/dh* have to be defined. The same applies to the oxRNA2 - :ref:`(Sulc1) ` styles. + The oxDNA bond style has to be used together with the corresponding + oxDNA pair styles for excluded volume interaction *oxdna/excv* , + stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and coaxial + stacking interaction *oxdna/coaxstk* as well as hydrogen-bonding + interaction *oxdna/hbond* (see also documentation of :doc:`pair_style + oxdna/excv `). For the oxDNA2 :ref:`(Snodin) ` + bond style the analogous pair styles *oxdna2/excv* , *oxdna2/stk* , + *oxdna2/xstk* , *oxdna2/coaxstk* , *oxdna2/hbond* and an additional + Debye-Hueckel pair style *oxdna2/dh* have to be defined. The same + applies to the oxRNA2 :ref:`(Sulc1) ` styles. .. note:: - This bond style has to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + This bond style has to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. .. warning:: - If data files are produced with :doc:`write_data `, then the - :doc:`newton ` command should be set to *newton on* or *newton off on*. - Otherwise the data files will not have the same 3'-to-5' polarity as the - initial data file. This limitation does not apply to binary restart files - produced with :doc:`write_restart `. + If data files are produced with :doc:`write_data `, then + the :doc:`newton ` command should be set to *newton on* or + *newton off on*. Otherwise the data files will not have the same + 3'-to-5' polarity as the initial data file. This limitation does not + apply to binary restart files produced with :doc:`write_restart + `. Example input and data files for DNA and RNA duplexes can be found in -examples/PACKAGES/cgdna/examples/oxDNA/ , /oxDNA2/ and /oxRNA2/. A simple python -setup tool which creates single straight or helical DNA strands, DNA/RNA -duplexes or arrays of DNA/RNA duplexes can be found in -examples/PACKAGES/cgdna/util/. +``examples/PACKAGES/cgdna/examples/oxDNA/`, `.../oxDNA2/`` and +``.../oxRNA2/``. A simple python setup tool which creates single +straight or helical DNA strands, DNA/RNA duplexes or arrays of DNA/RNA +duplexes can be found in ``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses this implementation. An updated documentation that contains general information @@ -138,22 +141,33 @@ and for sequence-specific hydrogen-bonding and stacking interactions Potential file reading """""""""""""""""""""" -For each style oxdna, oxdna2 and oxrna2, the first parameter argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: +For each style oxdna, oxdna2 and oxrna2, the first parameter argument +can be a filename, and if it is, no further arguments should be +supplied. Therefore the following command: .. code-block:: LAMMPS bond_style oxdna/fene - bond_coeff * oxdna.lj + bond_coeff * oxdna_lj.cgdna -will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the above bonded interactions there must exist in the file a line of the form: +will be interpreted as a request to read the (FENE) potential +:ref:`(Ouldridge) ` parameters from the file with the given +name. The file can define multiple potential parameters for both bonded +and pair interactions, but for the above bonded interactions there must +exist in the file a line of the form: .. code-block:: LAMMPS * fene epsilon delta r0 -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index f5dc0fd94e..6d78bc531b 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -60,13 +60,13 @@ Examples pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk - pair_coeff * * oxdna/excv oxdna.lj - pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj - pair_coeff * * oxdna/hbond seqav oxdna.lj - pair_coeff 1 4 oxdna/hbond seqav oxdna.lj - pair_coeff 2 3 oxdna/hbond seqav oxdna.lj - pair_coeff * * oxdna/xstk oxdna.lj - pair_coeff * * oxdna/coaxstk oxdna.lj + pair_coeff * * oxdna/excv oxdna_lj.cgdna + pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna_lj.cgdna + pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff * * oxdna/xstk oxdna_lj.cgdna + pair_coeff * * oxdna/coaxstk oxdna_lj.cgdna # Real units pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -79,68 +79,85 @@ Examples pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk - pair_coeff * * oxdna/excv oxdna.real - pair_coeff * * oxdna/stk seqav 300.0 8.01727944817084 0.005279604 oxdna.real - pair_coeff * * oxdna/hbond seqav oxdna.real - pair_coeff 1 4 oxdna/hbond seqav oxdna.real - pair_coeff 2 3 oxdna/hbond seqav oxdna.real - pair_coeff * * oxdna/xstk oxdna.real - pair_coeff * * oxdna/coaxstk oxdna.real + pair_coeff * * oxdna/excv oxdna_real.cgdna + pair_coeff * * oxdna/stk seqav 300.0 8.01727944817084 0.005279604 oxdna_real.cgdna + pair_coeff * * oxdna/hbond seqav oxdna_real.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_real.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_real.cgdna + pair_coeff * * oxdna/xstk oxdna_real.cgdna + pair_coeff * * oxdna/coaxstk oxdna_real.cgdna .. note:: - The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. Description """"""""""" -The *oxdna* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxdna/excv*, the stacking *oxdna/stk*, cross-stacking *oxdna/xstk* -and coaxial stacking interaction *oxdna/coaxstk* as well -as the hydrogen-bonding interaction *oxdna/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases -up and down along the backbone. +The *oxdna* pair styles compute the pairwise-additive parts of the oxDNA +force field for coarse-grained modelling of DNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxdna/excv*, the stacking *oxdna/stk*, +cross-stacking *oxdna/xstk* and coaxial stacking interaction +*oxdna/coaxstk* as well as the hydrogen-bonding interaction +*oxdna/hbond* between complementary pairs of nucleotides on opposite +strands. Average sequence or sequence-dependent stacking and +base-pairing strengths are supported :ref:`(Sulc) `. Quasi-unique +base-pairing between nucleotides can be achieved by using more +complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, +13-16 and 14-15, etc. This prevents the hybridization of in principle +complementary bases within Ntypes/4 bases up and down along the +backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Ouldridge-DPhil) ` and :ref:`(Ouldridge) ` -for a detailed description of the oxDNA force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxDNA force field. .. note:: - These pair styles have to be used together with the related oxDNA bond style - *oxdna/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxdna/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 and corresponding *real unit* equivalents in the above examples) - and the first coefficient after *oxdna/hbond* (seq=seqdep in the above example). - When using a Langevin thermostat, e.g. through :doc:`fix langevin ` - or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA + bond style *oxdna/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxdna/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 and + corresponding *real unit* equivalents in the above examples) and the + first coefficient after *oxdna/hbond* (seq=seqdep in the above + example). When using a Langevin thermostat, e.g. through :doc:`fix + langevin ` or :doc:`fix nve/dotc/langevin + ` the temperature coefficients have to be + matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A +simple python setup tool which creates single straight or helical DNA +strands, DNA duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. An updated documentation that contains general information -on the model, its implementation and performance as well as the structure of -the data and input file can be found `here `_. +this implementation. An updated documentation that contains general +information on the model, its implementation and performance as well as +the structure of the data and input file can be found `here +`_. Please cite also the relevant oxDNA publications :ref:`(Ouldridge) `, @@ -152,35 +169,51 @@ and :ref:`(Sulc) `. Potential file reading """""""""""""""""""""" -For each pair style above the first non-modifiable argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: +For each pair style above the first non-modifiable argument can be a +filename, and if it is, no further arguments should be +supplied. Therefore the following command: .. code-block:: LAMMPS - pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The file +can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: .. code-block:: LAMMPS 1 4 hbond -If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: .. code-block:: LAMMPS pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk - pair_coeff * * oxdna/excv oxdna.lj + pair_coeff * * oxdna/excv oxdna_lj.cgdna pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 - pair_coeff * * oxdna/hbond seqav oxdna.lj - pair_coeff 1 4 oxdna/hbond seqav oxdna.lj - pair_coeff 2 3 oxdna/hbond seqav oxdna.lj - pair_coeff * * oxdna/xstk oxdna.lj + pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff * * oxdna/xstk oxdna_lj.cgdna pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 -will read the stacking and coaxial stacking potential parameters from the manual specification and all others from the potential file *oxdna.lj*. +will read the stacking and coaxial stacking potential parameters from +the manual specification and all others from the potential file +*oxdna_lj.cgdna*. -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 1c7bd2ae8f..c91f991a71 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -69,14 +69,14 @@ Examples pair_coeff * * oxdna2/dh 0.1 0.5 0.815 pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh - pair_coeff * * oxdna2/excv oxdna2.lj - pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj - pair_coeff * * oxdna2/hbond seqdep oxdna2.lj - pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj - pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj - pair_coeff * * oxdna2/xstk oxdna2.lj - pair_coeff * * oxdna2/coaxstk oxdna2.lj - pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj + pair_coeff * * oxdna2/excv oxdna2_lj.cgdna + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2_lj.cgdna # Real units pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -90,69 +90,88 @@ Examples pair_coeff * * oxdna2/dh 300.0 0.5 0.815 pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh - pair_coeff * * oxdna2/excv oxdna2.real - pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 oxdna2.real - pair_coeff * * oxdna2/hbond seqdep oxdna2.real - pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.real - pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.real - pair_coeff * * oxdna2/xstk oxdna2.real - pair_coeff * * oxdna2/coaxstk oxdna2.real - pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real + pair_coeff * * oxdna2/excv oxdna2_real.cgdna + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 oxdna2_real.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff * * oxdna2/xstk oxdna2_real.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_real.cgdna + pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2_real.cgdna .. note:: - The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. Description """"""""""" -The *oxdna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxdna2/excv*, the stacking *oxdna2/stk*, cross-stacking *oxdna2/xstk* -and coaxial stacking interaction *oxdna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxdna2/dh* -as well as the hydrogen-bonding interaction *oxdna2/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +The *oxdna2* pair styles compute the pairwise-additive parts of the +oxDNA force field for coarse-grained modelling of DNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxdna2/excv*, the stacking *oxdna2/stk*, +cross-stacking *oxdna2/xstk* and coaxial stacking interaction +*oxdna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxdna2/dh* as +well as the hydrogen-bonding interaction *oxdna2/hbond* between +complementary pairs of nucleotides on opposite strands. Average sequence +or sequence-dependent stacking and base-pairing strengths are supported +:ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can +be achieved by using more complementary pairs of atom types like 5-8 and +6-7, 9-12 and 10-11, 13-16 and 14-15, etc. This prevents the +hybridization of in principle complementary bases within Ntypes/4 bases up and down along the backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` -and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Snodin) ` +and the original oxDNA publications :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxDNA2 force field. .. note:: - These pair styles have to be used together with the related oxDNA2 bond style - *oxdna2/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxdna2/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 and corresponding *real unit* equivalents in the above examples). - the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat - e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA2 + bond style *oxdna2/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxdna2/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 and + corresponding *real unit* equivalents in the above examples). the + first coefficient after *oxdna2/hbond* (seq=seqdep in the above + example) and the three coefficients after *oxdna2/dh* (T=0.1, + rhos=0.5, qeff=0.815 in the above example). When using a Langevin + thermostat e.g. through :doc:`fix langevin ` or + :doc:`fix nve/dotc/langevin ` the temperature + coefficients have to be matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A +simple python setup tool which creates single straight or helical DNA +strands, DNA duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. An updated documentation that contains general information -on the model, its implementation and performance as well as the structure of -the data and input file can be found `here `_. +this implementation. An updated documentation that contains general +information on the model, its implementation and performance as well as +the structure of the data and input file can be found `here +`_. Please cite also the relevant oxDNA2 publications :ref:`(Snodin) ` and :ref:`(Sulc) `. @@ -162,38 +181,53 @@ Please cite also the relevant oxDNA2 publications Potential file reading """""""""""""""""""""" -For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. -Therefore the following command: +For each pair style above the first non-modifiable argument can be a +filename (with exception of Debye-Hueckel, for which the effective +charge argument can be a filename), and if it is, no further arguments +should be supplied. Therefore the following command: .. code-block:: LAMMPS - pair_coeff 1 4 oxdna2/hbond seqdep oxdna.real + pair_coeff 1 4 oxdna2/hbond seqdep oxdna_real.cgdna -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The +file can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: .. code-block:: LAMMPS 1 4 hbond -If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: .. code-block:: LAMMPS pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj - pair_coeff * * oxdna2/hbond seqdep oxdna2.lj - pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj - pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj - pair_coeff * * oxdna2/xstk oxdna2.lj - pair_coeff * * oxdna2/coaxstk oxdna2.lj + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna pair_coeff * * oxdna2/dh 0.1 0.5 0.815 -will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxdna2.lj*. +will read the excluded volume and Debye-Hueckel effective charge *qeff* +parameters from the manual specification and all others from the +potential file *oxdna2_lj.cgdna*. -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the ``potentials`` +directory of the LAMMPS distribution. The potential file unit system +must align with the units defined via the :doc:`units ` +command. For conversion between different *LJ* and *real* unit systems +for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool assumes +similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 60bbbd6fef..6fd99bc33d 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -70,15 +70,15 @@ Examples pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - pair_coeff * * oxrna2/excv oxrna2.lj - pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj - pair_coeff * * oxrna2/hbond seqdep oxrna2.lj - pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff * * oxrna2/xstk oxrna2.lj - pair_coeff * * oxrna2/coaxstk oxrna2.lj - pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj + pair_coeff * * oxrna2/excv oxrna2_lj.cgdna + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2_lj.cgdna # Real units pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh @@ -93,112 +93,144 @@ Examples pair_coeff * * oxrna2/dh 300.0 0.5 1.02455 pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - pair_coeff * * oxrna2/excv oxrna2.real - pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real - pair_coeff * * oxrna2/hbond seqdep oxrna2.real - pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real - pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real - pair_coeff * * oxrna2/xstk oxrna2.real - pair_coeff * * oxrna2/coaxstk oxrna2.real - pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real + pair_coeff * * oxrna2/excv oxrna2_real.cgdna + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2_real.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff * * oxrna2/xstk oxrna2_real.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_real.cgdna + pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2_real.cgdna .. note:: - The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. Description """"""""""" -The *oxrna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of RNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, cross-stacking *oxrna2/xstk* -and coaxial stacking interaction *oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* -as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc2) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +The *oxrna2* pair styles compute the pairwise-additive parts of the +oxDNA force field for coarse-grained modelling of RNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, +cross-stacking *oxrna2/xstk* and coaxial stacking interaction +*oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* as +well as the hydrogen-bonding interaction *oxrna2/hbond* between +complementary pairs of nucleotides on opposite strands. Average sequence +or sequence-dependent stacking and base-pairing strengths are supported +:ref:`(Sulc2) `. Quasi-unique base-pairing between nucleotides +can be achieved by using more complementary pairs of atom types like 5-8 +and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. This prevents the +hybridization of in principle complementary bases within Ntypes/4 bases up and down along the backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Sulc1) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` -and :ref:`(Ouldridge) ` for a detailed description of the oxRNA2 force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Sulc1) ` and +the original oxDNA publications :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxRNA2 force field. .. note:: - These pair styles have to be used together with the related oxDNA2 bond style - *oxrna2/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxrna2/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 and corresponding *real unit* equivalents in the above examples), - the first coefficient after *oxrna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxrna2/dh* (T=0.1, rhos=0.5, qeff=1.02455 in the above example). When using a Langevin thermostat - e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA2 + bond style *oxrna2/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxrna2/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 and + corresponding *real unit* equivalents in the above examples), the + first coefficient after *oxrna2/hbond* (seq=seqdep in the above + example) and the three coefficients after *oxrna2/dh* (T=0.1, + rhos=0.5, qeff=1.02455 in the above example). When using a Langevin + thermostat e.g. through :doc:`fix langevin ` or + :doc:`fix nve/dotc/langevin ` the temperature + coefficients have to be matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A simple python +setup tool which creates single straight or helical DNA strands, DNA +duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. The article contains general information -on the model, its implementation and performance as well as the structure of -the data and input file. The preprint version of the article can be found -`here `_. -Please cite also the relevant oxRNA2 publications -:ref:`(Sulc1) ` and :ref:`(Sulc2) `. +this implementation. The article contains general information on the +model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be +found `here `_. Please cite also the relevant oxRNA2 +publications :ref:`(Sulc1) ` and :ref:`(Sulc2) `. ---------- Potential file reading """""""""""""""""""""" -For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. -Therefore the following command: +For each pair style above the first non-modifiable argument can be a +filename (with exception of Debye-Hueckel, for which the effective +charge argument can be a filename), and if it is, no further arguments +should be supplied. Therefore the following command: .. code-block:: LAMMPS - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The +file can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: .. code-block:: LAMMPS 3 4 hbond -If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: .. code-block:: LAMMPS pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj - pair_coeff * * oxrna2/hbond seqdep oxrna2.lj - pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff * * oxrna2/xstk oxrna2.lj - pair_coeff * * oxrna2/coaxstk oxrna2.lj + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 -will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxrna2.lj*. +will read the excluded volume and Debye-Hueckel effective charge *qeff* +parameters from the manual specification and all others from the +potential file *oxrna2_lj.cgdna*. -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 index c58c69e94e..64d3cd0adf 100644 --- a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 @@ -26,18 +26,18 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene -bond_coeff * oxdna.lj +bond_coeff * oxdna_lj.cgdna special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv oxdna.lj -pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj -pair_coeff * * oxdna/hbond seqav oxdna.lj -pair_coeff 1 4 oxdna/hbond seqav oxdna.lj -pair_coeff 2 3 oxdna/hbond seqav oxdna.lj -pair_coeff * * oxdna/xstk oxdna.lj -pair_coeff * * oxdna/coaxstk oxdna.lj +pair_coeff * * oxdna/excv oxdna_lj.cgdna +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna_lj.cgdna +pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff * * oxdna/xstk oxdna_lj.cgdna +pair_coeff * * oxdna/coaxstk oxdna_lj.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna new file mode 120000 index 0000000000..fe7ce5cd55 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 index 80dc5cb1f5..061fd9ebf9 100644 --- a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 @@ -1,6 +1,6 @@ -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 0.1 variable rhos equal 0.2 @@ -27,19 +27,19 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene -bond_coeff * oxdna2.lj +bond_coeff * oxdna2_lj.cgdna special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv oxdna2.lj -pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj -pair_coeff * * oxdna2/hbond seqdep oxdna2.lj -pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj -pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj -pair_coeff * * oxdna2/xstk oxdna2.lj -pair_coeff * * oxdna2/coaxstk oxdna2.lj -pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj +pair_coeff * * oxdna2/excv oxdna2_lj.cgdna +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna +pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna +pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna +pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2_lj.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna new file mode 120000 index 0000000000..7df48263bc --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna2_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 index b6eb8f5251..de2d1e462d 100644 --- a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 @@ -1,6 +1,6 @@ -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 0.1 variable rhos equal 0.5 @@ -27,20 +27,20 @@ group all type 1 4 # oxRNA2 bond interactions - FENE backbone bond_style oxrna2/fene -bond_coeff * oxrna2.lj +bond_coeff * oxrna2_lj.cgdna special_bonds lj 0 1 1 # oxRNA2 pair interactions pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh -pair_coeff * * oxrna2/excv oxrna2.lj -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj -pair_coeff * * oxrna2/hbond seqdep oxrna2.lj -pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj -pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj -pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj -pair_coeff * * oxrna2/xstk oxrna2.lj -pair_coeff * * oxrna2/coaxstk oxrna2.lj -pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj +pair_coeff * * oxrna2/excv oxrna2_lj.cgdna +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna +pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna +pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna +pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2_lj.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna new file mode 120000 index 0000000000..61a572f605 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxrna2_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 index 0caf44b6d9..0cf9f2f12e 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 @@ -1,7 +1,7 @@ # LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 300.0 units real @@ -27,18 +27,18 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene -bond_coeff * oxdna.real +bond_coeff * oxdna_real.cgdna special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv oxdna.real -pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 oxdna.real -pair_coeff * * oxdna/hbond seqav oxdna.real -pair_coeff 1 4 oxdna/hbond seqav oxdna.real -pair_coeff 2 3 oxdna/hbond seqav oxdna.real -pair_coeff * * oxdna/xstk oxdna.real -pair_coeff * * oxdna/coaxstk oxdna.real +pair_coeff * * oxdna/excv oxdna_real.cgdna +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 oxdna_real.cgdna +pair_coeff * * oxdna/hbond seqav oxdna_real.cgdna +pair_coeff 1 4 oxdna/hbond seqav oxdna_real.cgdna +pair_coeff 2 3 oxdna/hbond seqav oxdna_real.cgdna +pair_coeff * * oxdna/xstk oxdna_real.cgdna +pair_coeff * * oxdna/coaxstk oxdna_real.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna new file mode 120000 index 0000000000..8796f00828 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna_real.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 index 7acde1b080..a4df838b14 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 @@ -1,7 +1,7 @@ # LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 300.0 variable rhos equal 0.2 @@ -28,19 +28,19 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene -bond_coeff * oxdna2.real +bond_coeff * oxdna2_real.cgdna special_bonds fene # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv oxdna2.real -pair_coeff * * oxdna2/stk seqav 300.0 8.06199211612242 0.005309213 oxdna2.real -pair_coeff * * oxdna2/hbond seqav oxdna2.real -pair_coeff 1 4 oxdna2/hbond seqav oxdna2.real -pair_coeff 2 3 oxdna2/hbond seqav oxdna2.real -pair_coeff * * oxdna2/xstk oxdna2.real -pair_coeff * * oxdna2/coaxstk oxdna2.real -pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real +pair_coeff * * oxdna2/excv oxdna2_real.cgdna +pair_coeff * * oxdna2/stk seqav 300.0 8.06199211612242 0.005309213 oxdna2_real.cgdna +pair_coeff * * oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff 1 4 oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff 2 3 oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff * * oxdna2/xstk oxdna2_real.cgdna +pair_coeff * * oxdna2/coaxstk oxdna2_real.cgdna +pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2_real.cgdna # NVE ensemble diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna new file mode 120000 index 0000000000..64eb982c6e --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna2_real.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 index 2d5936a3bd..74ccf46051 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 @@ -1,7 +1,7 @@ # LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 300.0 variable rhos equal 0.5 @@ -28,20 +28,20 @@ group all type 1 4 # oxRNA2 bond interactions - FENE backbone bond_style oxrna2/fene -bond_coeff * oxrna2.real +bond_coeff * oxrna2_real.cgdna special_bonds lj 0 1 1 # oxRNA2 pair interactions pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh -pair_coeff * * oxrna2/excv oxrna2.real -pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real -pair_coeff * * oxrna2/hbond seqdep oxrna2.real -pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real -pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real -pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real -pair_coeff * * oxrna2/xstk oxrna2.real -pair_coeff * * oxrna2/coaxstk oxrna2.real -pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real +pair_coeff * * oxrna2/excv oxrna2_real.cgdna +pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2_real.cgdna +pair_coeff * * oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff * * oxrna2/xstk oxrna2_real.cgdna +pair_coeff * * oxrna2/coaxstk oxrna2_real.cgdna +pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2_real.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna new file mode 120000 index 0000000000..014605f135 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxrna2_real.cgdna \ No newline at end of file diff --git a/potentials/README b/potentials/README index 2d6d4c172a..e6b5ef1bbe 100644 --- a/potentials/README +++ b/potentials/README @@ -87,6 +87,7 @@ adp ADP angular dependent potential airebo AI-REBO potentials bop.table BOP potential, tabulated form cdeam concentration-dependent EAM +cgdna potential files for styles in the CG-DNA package comb COMB potential comb3 COMB3 potential eam embedded atom method (EAM) single element, DYNAMO funcfl format diff --git a/potentials/oxdna2.lj b/potentials/oxdna2_lj.cgdna similarity index 100% rename from potentials/oxdna2.lj rename to potentials/oxdna2_lj.cgdna diff --git a/potentials/oxdna2.real b/potentials/oxdna2_real.cgdna similarity index 100% rename from potentials/oxdna2.real rename to potentials/oxdna2_real.cgdna diff --git a/potentials/oxdna.lj b/potentials/oxdna_lj.cgdna similarity index 100% rename from potentials/oxdna.lj rename to potentials/oxdna_lj.cgdna diff --git a/potentials/oxdna.real b/potentials/oxdna_real.cgdna similarity index 100% rename from potentials/oxdna.real rename to potentials/oxdna_real.cgdna diff --git a/potentials/oxrna2.lj b/potentials/oxrna2_lj.cgdna similarity index 100% rename from potentials/oxrna2.lj rename to potentials/oxrna2_lj.cgdna diff --git a/potentials/oxrna2.real b/potentials/oxrna2_real.cgdna similarity index 100% rename from potentials/oxrna2.real rename to potentials/oxrna2_real.cgdna diff --git a/purge-workflows.py b/purge-workflows.py new file mode 100644 index 0000000000..73b7d22f7a --- /dev/null +++ b/purge-workflows.py @@ -0,0 +1,22 @@ +from yaml import load +import subprocess +try: + from yaml import CLoader as Loader +except ImportError: + from yaml import Loader + +runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) +data = load(runs,Loader=Loader) +while data['total_count'] > 3: + print('remaining: ', data['total_count']) + num=1 + for d in data['workflow_runs']: + print(num, d['id'],d['name'],d['run_number']) + num += 1 + if num > 4: + subprocess.call('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']), shell=True) + #print('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id'])) + else: + print('skip') + runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) + data = load(runs,Loader=Loader) diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index f0bdf195c1..5c0c32b2d9 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -307,7 +307,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file + if (utils::strmatch(arg[4], "^[a-zA-Z0-9_]*\\.cgdna$")) { // if last arg is a potential file if (comm->me == 0) { // read value from potential file PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); char * line; From 7e8f956e05495f71fb9abe9295f8e01d628f2ba5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 20:09:28 -0400 Subject: [PATCH 268/332] remove accidental commit --- purge-workflows.py | 22 ---------------------- 1 file changed, 22 deletions(-) delete mode 100644 purge-workflows.py diff --git a/purge-workflows.py b/purge-workflows.py deleted file mode 100644 index 73b7d22f7a..0000000000 --- a/purge-workflows.py +++ /dev/null @@ -1,22 +0,0 @@ -from yaml import load -import subprocess -try: - from yaml import CLoader as Loader -except ImportError: - from yaml import Loader - -runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) -data = load(runs,Loader=Loader) -while data['total_count'] > 3: - print('remaining: ', data['total_count']) - num=1 - for d in data['workflow_runs']: - print(num, d['id'],d['name'],d['run_number']) - num += 1 - if num > 4: - subprocess.call('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']), shell=True) - #print('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id'])) - else: - print('skip') - runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) - data = load(runs,Loader=Loader) From 6d1fb9eb62fce62229559e95006095850fc04c9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 20:31:24 -0400 Subject: [PATCH 269/332] fix typo --- doc/utils/sphinx-config/false_positives.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index b189e16953..e99b96fbb4 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2962,7 +2962,7 @@ Priya proc Proc procs -proggrid +procgrid progguide Prony ps From 41d24f5d576852b6a8a80b8f359a92c4f1e1b1d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:02:02 -0400 Subject: [PATCH 270/332] apply clang-format --- src/ML-UF3/pair_uf3.cpp | 822 +++++++++++++++++++--------------------- 1 file changed, 396 insertions(+), 426 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 1f41ddd336..8efc18a2d9 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -45,14 +45,12 @@ PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr), knot_spacing_2b(nullptr), knot_spacing_3b(nullptr), n2b_knots_array(nullptr), - n2b_coeff_array(nullptr), n2b_knots_array_size(nullptr), - n2b_coeff_array_size(nullptr), cached_constants_2b(nullptr), - cached_constants_2b_deri(nullptr), map_3b(nullptr), n3b_knots_array(nullptr), - n3b_coeff_array(nullptr), n3b_knots_array_size(nullptr), - n3b_coeff_array_size(nullptr), coeff_for_der_jk(nullptr), - coeff_for_der_ik(nullptr), coeff_for_der_ij(nullptr), - cached_constants_3b(nullptr), cached_constants_3b_deri(nullptr), - neighshort(nullptr) + n2b_coeff_array(nullptr), n2b_knots_array_size(nullptr), n2b_coeff_array_size(nullptr), + cached_constants_2b(nullptr), cached_constants_2b_deri(nullptr), map_3b(nullptr), + n3b_knots_array(nullptr), n3b_coeff_array(nullptr), n3b_knots_array_size(nullptr), + n3b_coeff_array_size(nullptr), coeff_for_der_jk(nullptr), coeff_for_der_ik(nullptr), + coeff_for_der_ij(nullptr), cached_constants_3b(nullptr), cached_constants_3b_deri(nullptr), + neighshort(nullptr), get_starting_index_2b(nullptr), get_starting_index_3b(nullptr) { single_enable = 1; // 1 if single() routine exists one_coeff = 1; // 1 if allows only one coeff * * call @@ -124,7 +122,6 @@ void PairUF3::settings(int narg, char **arg) single_enable = 0; } else error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); - } /* ---------------------------------------------------------------------- @@ -132,17 +129,15 @@ void PairUF3::settings(int narg, char **arg) * ---------------------------------------------------------------------- */ void PairUF3::coeff(int narg, char **arg) { - if (narg != 3+atom->ntypes) + if (narg != 3 + atom->ntypes) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); if (!allocated) allocate(); - map_element2type(narg-3, arg+3, false); + map_element2type(narg - 3, arg + 3, false); - if (comm->me == 0) - uf3_read_unified_pot_file(arg[2]); + if (comm->me == 0) uf3_read_unified_pot_file(arg[2]); communicate(); - } void PairUF3::allocate() @@ -150,7 +145,7 @@ void PairUF3::allocate() allocated = 1; const int num_of_elements = atom->ntypes; - map = new int[num_of_elements+1]; //No need to delete map as ~Pair deletes map + map = new int[num_of_elements + 1]; //No need to delete map as ~Pair deletes map // Contains info about wether UF potential were found for type i and j memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); @@ -166,40 +161,38 @@ void PairUF3::allocate() //1 = non-uniform knot spacing memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_type_2b"); - memory->create(knot_spacing_2b, num_of_elements + 1, num_of_elements + 1, - "pair:knot_spacing_2b"); + memory->create(knot_spacing_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); //Contains size of 2b knots vectors and 2b coeff matrices memory->create(n2b_knots_array_size, num_of_elements + 1, num_of_elements + 1, - "pair:n2b_knots_array_size"); + "pair:n2b_knots_array_size"); memory->create(n2b_coeff_array_size, num_of_elements + 1, num_of_elements + 1, - "pair:n2b_coeff_array_size"); + "pair:n2b_coeff_array_size"); if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k - memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:setflag_3b"); + memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:setflag_3b"); // Contains info about 3-body cutoff distance for type i, j and k - memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:cut_3b"); + memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:cut_3b"); // Contains info about 3-body cutoff distance for type i, j and k // for constructing 3-body list - memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, - "pair:cut_3b_list"); + memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); // Contains info about minimum 3-body cutoff distance for type i, j and k - memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, 3, "pair:min_cut_3b"); + memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, + "pair:min_cut_3b"); //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_type_3b"); - memory->create(knot_spacing_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, 3, "pair:knot_spacing_3b"); + memory->create(knot_spacing_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + 3, "pair:knot_spacing_3b"); tot_interaction_count_3b = 0; //conatins map of I-J-K interaction - memory->create(map_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:map_3b"); + memory->create(map_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:map_3b"); // setting cut_3b, setflag = 0 and map_3b for (int i = 1; i < num_of_elements + 1; i++) { @@ -224,10 +217,8 @@ void PairUF3::allocate() } //contains sizes of 3b knots vectors and 3b coeff matrices - memory->create(n3b_knots_array_size, tot_interaction_count_3b, 3, - "pair:n3b_knots_array_size"); - memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, - "pair:n3b_coeff_array_size"); + memory->create(n3b_knots_array_size, tot_interaction_count_3b, 3, "pair:n3b_knots_array_size"); + memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); for (int i = 0; i < tot_interaction_count_3b; i++) { n3b_coeff_array_size[i][0] = 0; n3b_coeff_array_size[i][1] = 0; @@ -239,7 +230,6 @@ void PairUF3::allocate() } memory->create(neighshort, maxshort, "pair:neighshort"); - } } @@ -258,9 +248,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //if (true) { FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) - error->all(FLERR, - "Cannot open UF3 potential file {}: {}", - potf_name, utils::getsyserror()); + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -271,7 +259,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //if 3B read the knot vectors and coeff matrix size int line_counter = 1; char *line; - while((line = txtfilereader.next_line(1))){ + while ((line = txtfilereader.next_line(1))) { Tokenizer line_token(line); //Detect start of a block @@ -292,22 +280,23 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (nbody_on_file == "2B") { //2B block if (fp2nd_line.count() != 6) - error->all(FLERR, "UF3: Expected 6 words on line {} of {} file " - "but found {} word/s", - line_counter, potf_name, fp2nd_line.count()); + error->all(FLERR, + "UF3: Expected 6 words on line {} of {} file " + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); //get the elements std::string element1 = fp2nd_line.next_string(); std::string element2 = fp2nd_line.next_string(); int itype = 0; int jtype = 0; - for (int i=1; iall(FLERR, "UF3: 0 or negative number found for num_coeff_2b" - " on line {} of the potential file",line_counter); + " on line {} of the potential file", + line_counter); n2b_coeff_array_size[itype][jtype] = num_coeff_2b; n2b_coeff_array_size[jtype][itype] = num_coeff_2b; max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); } - } - else if ((nbody_on_file == "3B") && (pot_3b)) { + } else if ((nbody_on_file == "3B") && (pot_3b)) { //3B block if (fp2nd_line.count() != 7) - error->all(FLERR, "UF3: Expected 7 words on line {} of {} file" - "but found {} word/s", - line_counter, potf_name, fp2nd_line.count()); + error->all(FLERR, + "UF3: Expected 7 words on line {} of {} file" + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); if (nbody_on_file == "3B") { //get the elements @@ -381,26 +371,26 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int itype = 0; int jtype = 0; int ktype = 0; - for (int i=1; iall(FLERR, - "UF3: Expected either '2B' or '3B' word on line {} of {} file", + error->all(FLERR, "UF3: Expected either '2B' or '3B' word on line {} of {} file", line_counter, potf_name); } - } //if of #UF3 POT + } //if of #UF3 POT line_counter++; - } // while + } // while //Create knot and coeff arrays if (max_num_knots_2b <= 0) @@ -520,8 +506,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Possibly no 2B UF3 potential block detected in {} file", potf_name); memory->destroy(n2b_knots_array); - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, + "pair:n2b_knots_array"); if (max_num_coeff_2b <= 0) error->all(FLERR, @@ -530,9 +516,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) potf_name); memory->destroy(n2b_coeff_array); - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); - + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + "pair:n2b_coeff_array"); if (pot_3b) { if (max_num_knots_3b <= 0) @@ -541,8 +526,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Possibly no 3B UF3 potential block detected in {} file", potf_name); memory->destroy(n3b_knots_array); - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, + "pair:n3b_knots_array"); if (max_num_coeff_3b <= 0) error->all(FLERR, @@ -550,8 +535,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Possibly no 3B UF3 potential block detected in {} file", potf_name); memory->destroy(n3b_coeff_array); - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:n3b_coeff_array"); } //Go back to the begning of the file @@ -559,7 +544,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //Go through the file again and fill knot and coeff arrays //while loop to read the data - while((line = txtfilereader.next_line(1))){ + while ((line = txtfilereader.next_line(1))) { Tokenizer line_token(line); //Detect start of a block @@ -576,13 +561,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) std::string element2 = fp2nd_line.next_string(); int itype = 0; int jtype = 0; - for (int i=1; iall(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " "Found {} on the 2nd line of {}-{} interaction block", - knot_type, element1, element2); + knot_type, element1, element2); if ((itype != 0) && (jtype != 0)) { //skip line containing info of cutoff and knot vect size @@ -616,17 +601,19 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" + error->all(FLERR, + "UF3: Error readig the 2B potential block for {}-{}\n" "Expecter {} numbers on 4th line of the block but found {} " - "numbers", num_knots_2b,fp4th_line.count()); + "numbers", + num_knots_2b, fp4th_line.count()); for (int k = 0; k < num_knots_2b; k++) { n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } - knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - - n2b_knots_array[itype][jtype][3]; + knot_spacing_2b[itype][jtype] = + n2b_knots_array[itype][jtype][4] - n2b_knots_array[itype][jtype][3]; knot_spacing_2b[jtype][itype] = knot_spacing_2b[itype][jtype]; //skip next line @@ -641,7 +628,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" "Expecter {} numbers on 6th line of the block but found {} " - "numbers", num_knots_2b,fp4th_line.count()); + "numbers", + num_knots_2b, fp4th_line.count()); for (int k = 0; k < num_of_coeff_2b; k++) { n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); @@ -667,19 +655,19 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int itype = 0; int jtype = 0; int ktype = 0; - for (int i=1; iall(FLERR, "UF3: Error readig the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 4th line of the block but found {} " - "numbers", element1, element2, element3, - num_knots_3b_jk, fp4th_line.count()); + "numbers", + element1, element2, element3, num_knots_3b_jk, fp4th_line.count()); for (int i = 0; i < num_knots_3b_jk; i++) { - n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = - fp4th_line.next_double(); + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = fp4th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][0][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][i]; } - min_cut_3b[itype][jtype][ktype][0] = - n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; - min_cut_3b[itype][ktype][jtype][0] = - n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; + min_cut_3b[itype][jtype][ktype][0] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; + min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; knot_spacing_3b[itype][jtype][ktype][0] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][0][3]; - knot_spacing_3b[itype][ktype][jtype][0] = - knot_spacing_3b[itype][jtype][ktype][0]; + knot_spacing_3b[itype][ktype][jtype][0] = knot_spacing_3b[itype][jtype][ktype][0]; temp_line = txtfilereader.next_line(num_knots_3b_ik); ValueTokenizer fp5th_line(temp_line); @@ -744,26 +728,22 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 5th line of the block but found {} " - "numbers", element1, element2, element3, - num_knots_3b_ik, fp5th_line.count()); + "numbers", + element1, element2, element3, num_knots_3b_ik, fp5th_line.count()); for (int i = 0; i < num_knots_3b_ik; i++) { - n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = - fp5th_line.next_double(); + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = fp5th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][2][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][i]; } - min_cut_3b[itype][jtype][ktype][1] = - n3b_knots_array[map_3b[itype][jtype][ktype]][1][0]; - min_cut_3b[itype][ktype][jtype][2] = - n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; + min_cut_3b[itype][jtype][ktype][1] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][0]; + min_cut_3b[itype][ktype][jtype][2] = n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; knot_spacing_3b[itype][jtype][ktype][1] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][1][3]; - knot_spacing_3b[itype][ktype][jtype][2] = - knot_spacing_3b[itype][jtype][ktype][1]; + knot_spacing_3b[itype][ktype][jtype][2] = knot_spacing_3b[itype][jtype][ktype][1]; temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); @@ -771,26 +751,22 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 6th line of the block but found {} " - "numbers", element1, element2, element3, - num_knots_3b_ij, fp6th_line.count()); + "numbers", + element1, element2, element3, num_knots_3b_ij, fp6th_line.count()); for (int i = 0; i < num_knots_3b_ij; i++) { - n3b_knots_array[map_3b[itype][jtype][ktype]][2][i] = - fp6th_line.next_double(); + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i] = fp6th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][1][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][i]; } - min_cut_3b[itype][jtype][ktype][2] = - n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; - min_cut_3b[itype][ktype][jtype][1] = - n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + min_cut_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; + min_cut_3b[itype][ktype][jtype][1] = n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; knot_spacing_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][2][3]; - knot_spacing_3b[itype][ktype][jtype][1] = - knot_spacing_3b[itype][jtype][ktype][2]; + knot_spacing_3b[itype][ktype][jtype][1] = knot_spacing_3b[itype][jtype][ktype][2]; //skip next line txtfilereader.skip_line(); @@ -804,21 +780,21 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_JK) and coeff (coeff_matrix_dim3) data " "nknots!=ncoeffs + 3 + 1", - element1, element2, element3); + element1, element2, element3); if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IK) and coeff (coeff_matrix_dim2) data " "nknots!=ncoeffs + 3 + 1", - element1, element2, element3); + element1, element2, element3); if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IJ) and coeff (coeff_matrix_dim1) data " "nknots!=ncoeffs + 3 + 1", - element1, element2, element3); + element1, element2, element3); int coeff_matrix_elements_len = coeff_matrix_dim3; int key1 = map_3b[itype][jtype][ktype]; @@ -830,12 +806,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(coeff_matrix_elements_len); ValueTokenizer coeff_line(temp_line); if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, - "UF3: Error reading 3B potential block for {}-{}-{}\n" - "Expected {} numbers on {}th line of the block but found {} " - "numbers", element1, element2, element3, - coeff_matrix_elements_len, line_count + 8, - coeff_line.count()); + error->all(FLERR, + "UF3: Error reading 3B potential block for {}-{}-{}\n" + "Expected {} numbers on {}th line of the block but found {} " + "numbers", + element1, element2, element3, coeff_matrix_elements_len, line_count + 8, + coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { n3b_coeff_array[key1][i][j][k] = coeff_line.next_double(); @@ -856,27 +832,26 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) setflag_3b[itype][ktype][jtype] = 1; } } - } // if #UF3 POT - } //while + } // if #UF3 POT + } //while fclose(fp); //Set interaction of atom types of the same elements for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { - if (setflag[i][j] != 1){ + if (setflag[i][j] != 1) { //i-j interaction not set //maybe i-j is mapped to some other atom type interaction? - int i_mapped_to = map[i]+1; //+1 as map starts from 0 - int j_mapped_to = map[j]+1; //+1 as map starts from 0 + int i_mapped_to = map[i] + 1; //+1 as map starts from 0 + int j_mapped_to = map[j] + 1; //+1 as map starts from 0 if ((i_mapped_to == i) && (j_mapped_to == j)) //i-j is not mapped to some other atom type ie interaction is missing on file error->all(FLERR, "UF3: Potential for interaction {}-{} ie {}-{} not found " "in {} file", - i, j, elements[i_mapped_to-1], elements[j_mapped_to-1], - potf_name); + i, j, elements[i_mapped_to - 1], elements[j_mapped_to - 1], potf_name); cut[i][j] = cut[i_mapped_to][j_mapped_to]; @@ -887,12 +862,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_2b[i][j] = knot_spacing_2b[i_mapped_to][j_mapped_to]; for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) - n2b_knots_array[i][j][knot_no] = - n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; + n2b_knots_array[i][j][knot_no] = n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; for (int coeff_no = 0; coeff_no < max_num_coeff_2b; coeff_no++) - n2b_coeff_array[i][j][coeff_no] = - n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; + n2b_coeff_array[i][j][coeff_no] = n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; setflag[i][j] = 1; } @@ -908,39 +881,33 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //i-j-k interaction not set //maybe i-j-k is mapped to some other atom type interaction? - int i_mapped_to = map[i]+1; //+1 as map starts from 0 - int j_mapped_to = map[j]+1; //+1 as map starts from 0 - int k_mapped_to = map[k]+1; //+1 as map starts from 0 + int i_mapped_to = map[i] + 1; //+1 as map starts from 0 + int j_mapped_to = map[j] + 1; //+1 as map starts from 0 + int k_mapped_to = map[k] + 1; //+1 as map starts from 0 if ((i_mapped_to == i) && (j_mapped_to == j) && (k_mapped_to == k)) error->all(FLERR, "UF3: Potential for interaction {}-{}-{} ie {}-{}-{} " " not found in {} file", - i, j, k, elements[i_mapped_to-1], elements[j_mapped_to-1], - elements[k_mapped_to-1], potf_name); + i, j, k, elements[i_mapped_to - 1], elements[j_mapped_to - 1], + elements[k_mapped_to - 1], potf_name); if (setflag_3b[i_mapped_to][j_mapped_to][k_mapped_to] != 1) error->all(FLERR, "UF3: Interaction {}-{}-{} was mapped to {}-{}-{}, but " "potential interaction for {}-{}-{} was not found in " "{} file", - i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, - i_mapped_to, j_mapped_to, k_mapped_to, potf_name); - - - cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], - cut_3b_list[i][j]); + i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, i_mapped_to, j_mapped_to, + k_mapped_to, potf_name); + cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], cut_3b_list[i][j]); cut_3b[i][j][k] = cut_3b[i_mapped_to][j_mapped_to][k_mapped_to]; knot_spacing_type_3b[i][j][k] = knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; - knot_spacing_3b[i][j][k][0] = - knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; - knot_spacing_3b[i][j][k][1] = - knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; - knot_spacing_3b[i][j][k][2] = - knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; + knot_spacing_3b[i][j][k][0] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + knot_spacing_3b[i][j][k][1] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + knot_spacing_3b[i][j][k][2] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; int key = map_3b[i][j][k]; int mapped_to_key = map_3b[i_mapped_to][j_mapped_to][k_mapped_to]; @@ -953,14 +920,11 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[key][1] = n3b_coeff_array_size[mapped_to_key][1]; n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; - min_cut_3b[i][j][k][0] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + min_cut_3b[i][j][k][0] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; - min_cut_3b[i][j][k][1] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + min_cut_3b[i][j][k][1] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; - min_cut_3b[i][j][k][2] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; + min_cut_3b[i][j][k][2] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; @@ -988,29 +952,26 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) void PairUF3::communicate() { const int num_of_elements = atom->ntypes; - MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, world); - MPI_Bcast(&n2b_knots_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - MPI_Bcast(&n2b_coeff_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&n2b_knots_array_size[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); + MPI_Bcast(&n2b_coeff_array_size[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); - if (pot_3b){ - MPI_Bcast(&cut_3b_list[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); + if (pot_3b) { + MPI_Bcast(&cut_3b_list[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); MPI_Bcast(&cut_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); - MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); - MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); + MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b * 3, MPI_INT, 0, world); + MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b * 3, MPI_INT, 0, world); MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); @@ -1020,55 +981,54 @@ void PairUF3::communicate() memory->destroy(n2b_knots_array); memory->destroy(n2b_coeff_array); - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, + "pair:n2b_knots_array"); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + "pair:n2b_coeff_array"); if (pot_3b) { - memory->destroy(n3b_knots_array); - memory->destroy(n3b_coeff_array); + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, + "pair:n3b_knots_array"); - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:n3b_coeff_array"); } } - MPI_Bcast(&knot_spacing_type_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); - MPI_Bcast(&knot_spacing_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(&knot_spacing_2b[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); MPI_Bcast(&n2b_knots_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b, MPI_DOUBLE, 0, world); MPI_Bcast(&n2b_coeff_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b, MPI_DOUBLE, 0, world); - MPI_Bcast(&setflag[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&setflag[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, world); if (pot_3b) { MPI_Bcast(&knot_spacing_type_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); MPI_Bcast(&knot_spacing_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3, MPI_DOUBLE, + 0, world); + MPI_Bcast(&n3b_knots_array[0][0][0], tot_interaction_count_3b * 3 * max_num_knots_3b, MPI_DOUBLE, 0, world); - MPI_Bcast(&n3b_knots_array[0][0][0], - tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_coeff_array[0][0][0][0], - tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, + tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&setflag_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); MPI_Bcast(&min_cut_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3, MPI_DOUBLE, + 0, world); } } @@ -1139,55 +1099,50 @@ void PairUF3::create_bsplines() "UF3: In the current version the knot spacing type, " "for all interactions needs to be same. For {}-{}-{} " "i.e. {}-{}-{} interaction expected{}, but found {}", - i,j,k,elements[map[i]],elements[map[j]],elements[map[k]], - spacing_type,knot_spacing_type_3b[i][j][k]); + i, j, k, elements[map[i]], elements[map[j]], elements[map[k]], spacing_type, + knot_spacing_type_3b[i][j][k]); } } } } - if (spacing_type) { get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; - } - else { + if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + } else { get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; + if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; } create_cached_constants_2b(); - if (pot_3b) - create_cached_constants_3b(); + if (pot_3b) create_cached_constants_3b(); } int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) { - return 3+(int)((r-n2b_knots_array[i][j][0])/(knot_spacing_2b[i][j])); + return 3 + (int) ((r - n2b_knots_array[i][j][0]) / (knot_spacing_2b[i][j])); } int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) { - return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ - knot_spacing_3b[i][j][k][knot_dim])); + return 3 + + (int) (((r - n3b_knots_array[map_3b[i][j][k]][knot_dim][0]) / + knot_spacing_3b[i][j][k][knot_dim])); } int PairUF3::get_starting_index_nonuniform_2b(int i, int j, double r) { - for (int l = 3; l < n2b_knots_array_size[i][j]-1; ++l) { - if ((n2b_knots_array[i][j][l] <= r) && (r < n2b_knots_array[i][j][l+1])) - return l; + for (int l = 3; l < n2b_knots_array_size[i][j] - 1; ++l) { + if ((n2b_knots_array[i][j][l] <= r) && (r < n2b_knots_array[i][j][l + 1])) return l; } return -1; } int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim) { - for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim]-1; ++l) { + for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim] - 1; ++l) { if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && - (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l+1])) + (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l + 1])) return l; } return -1; @@ -1198,18 +1153,16 @@ void PairUF3::create_cached_constants_2b() const int num_of_elements = atom->ntypes; memory->destroy(cached_constants_2b); memory->destroy(cached_constants_2b_deri); - memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, 16, "pair:cached_constants_2b"); + memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + 16, "pair:cached_constants_2b"); - memory->create(cached_constants_2b_deri, num_of_elements + 1, - num_of_elements + 1, max_num_coeff_2b - 1, 9, - "pair:cached_constants_2b_deri"); + memory->create(cached_constants_2b_deri, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b - 1, 9, "pair:cached_constants_2b_deri"); for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++ ) { + for (int j = 1; j < num_of_elements + 1; j++) { for (int l = 0; l < n2b_coeff_array_size[i][j]; l++) { - uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], - n2b_coeff_array[i][j][l]); + uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); for (int cc = 0; cc < 16; cc++) { cached_constants_2b[i][j][l][cc] = bspline_basis.constants[cc]; } @@ -1222,25 +1175,21 @@ void PairUF3::create_cached_constants_2b() //initialize coeff and knots for derivative //double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; double *knots_for_deri = nullptr; - memory->create(knots_for_deri, n2b_knots_array_size[i][j]-2, "pair:knots_for_deri"); + memory->create(knots_for_deri, n2b_knots_array_size[i][j] - 2, "pair:knots_for_deri"); for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++) - knots_for_deri[l-1] = n2b_knots_array[i][j][l]; - + knots_for_deri[l - 1] = n2b_knots_array[i][j][l]; //double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; double *coeff_for_deri = nullptr; - memory->create(coeff_for_deri, n2b_coeff_array_size[i][j]-1, "pair:coeff_for_deri"); + memory->create(coeff_for_deri, n2b_coeff_array_size[i][j] - 1, "pair:coeff_for_deri"); for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { - double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - - n2b_knots_array[i][j][l + 1]); - coeff_for_deri[l] = - (n2b_coeff_array[i][j][l+1] - n2b_coeff_array[i][j][l]) * dntemp; + double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); + coeff_for_deri[l] = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp; } for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { - uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], - coeff_for_deri[l]); + uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], coeff_for_deri[l]); for (int cc = 0; cc < 9; cc++) { cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } @@ -1262,24 +1211,24 @@ void PairUF3::create_cached_constants_3b() memory->destroy(cached_constants_3b); memory->destroy(cached_constants_3b_deri); - memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_jk"); + memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_jk"); - memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ik"); + memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_ik"); - memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ij"); + memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_ij"); - memory->create(cached_constants_3b, tot_interaction_count_3b, 3, - max_num_coeff_3b, 16, "pair:cached_constants_3b"); + memory->create(cached_constants_3b, tot_interaction_count_3b, 3, max_num_coeff_3b, 16, + "pair:cached_constants_3b"); - memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, - max_num_coeff_3b - 1, 9, "pair:cached_constants_3b_deri"); + memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, max_num_coeff_3b - 1, 9, + "pair:cached_constants_3b_deri"); for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++ ) { - for(int k = 1; k < num_of_elements + 1; k++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; for (int l = 0; l < n3b_knots_array_size[map_to][2] - 4; l++) { @@ -1304,59 +1253,58 @@ void PairUF3::create_cached_constants_3b() } for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++ ) { - for(int k = 1; k < num_of_elements + 1; k++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; - double **knots_for_der = nullptr;//new double*[3]; + double **knots_for_der = nullptr; //new double*[3]; //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest - memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, - "pair:knots_for_der"); + memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0] - 1, "pair:knots_for_der"); //--deri_basis_jk for (int l = 1; l < n3b_knots_array_size[map_to][0] - 1; l++) - knots_for_der[0][l-1] = n3b_knots_array[map_to][0][l]; + knots_for_der[0][l - 1] = n3b_knots_array[map_to][0][l]; - for(int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { - for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { - for(int n = 0; n < n3b_coeff_array_size[map_to][2] - 1; n++) { - double dntemp = 3/(n3b_knots_array[map_to][0][n + 4] - - n3b_knots_array[map_to][0][n + 1]); + for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for (int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for (int n = 0; n < n3b_coeff_array_size[map_to][2] - 1; n++) { + double dntemp = + 3 / (n3b_knots_array[map_to][0][n + 4] - n3b_knots_array[map_to][0][n + 1]); coeff_for_der_jk[map_to][l][m][n] = - ((n3b_coeff_array[map_to][l][m][n + 1] - - n3b_coeff_array[map_to][l][m][n])*dntemp); + ((n3b_coeff_array[map_to][l][m][n + 1] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); } } } //--deri_basis_ik for (int l = 1; l < n3b_knots_array_size[map_to][1] - 1; l++) - knots_for_der[1][l-1] = n3b_knots_array[map_to][1][l]; + knots_for_der[1][l - 1] = n3b_knots_array[map_to][1][l]; for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { for (int m = 0; m < n3b_coeff_array_size[map_to][1] - 1; m++) { - double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - - n3b_knots_array[map_to][1][m + 1]); + double dntemp = + 3 / (n3b_knots_array[map_to][1][m + 4] - n3b_knots_array[map_to][1][m + 1]); for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { coeff_for_der_ik[map_to][l][m][n] = - ((n3b_coeff_array[map_to][l][m + 1][n] - - n3b_coeff_array[map_to][l][m][n])*dntemp); + ((n3b_coeff_array[map_to][l][m + 1][n] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); } } } //--deri_basis_ij for (int l = 1; l < n3b_knots_array_size[map_to][2] - 1; l++) - knots_for_der[2][l-1] = n3b_knots_array[map_to][2][l]; + knots_for_der[2][l - 1] = n3b_knots_array[map_to][2][l]; for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { - double dntemp = 3/(n3b_knots_array[map_to][2][l + 4] - - n3b_knots_array[map_to][2][l + 1]); - for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { - for(int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + double dntemp = + 3 / (n3b_knots_array[map_to][2][l + 4] - n3b_knots_array[map_to][2][l + 1]); + for (int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { coeff_for_der_ij[map_to][l][m][n] = - ((n3b_coeff_array[map_to][l + 1][m][n] - - n3b_coeff_array[map_to][l][m][n]) * dntemp); + ((n3b_coeff_array[map_to][l + 1][m][n] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); } } } @@ -1450,17 +1398,17 @@ void PairUF3::compute(int eflag, int vflag) } } - int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,rij); + int knot_start_index = (this->*get_starting_index_2b)(itype, jtype, rij); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fpair = -1 * force_2b / rij; @@ -1476,23 +1424,23 @@ void PairUF3::compute(int eflag, int vflag) f[j][2] -= fz; if (eflag) { - double rth = rsq*rij; + double rth = rsq * rij; evdwl = cached_constants_2b[itype][jtype][knot_start_index][0]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index][1]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; - evdwl += cached_constants_2b[itype][jtype][knot_start_index-1][4]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-1][5]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; - evdwl += cached_constants_2b[itype][jtype][knot_start_index-2][8]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-2][9]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; - evdwl += cached_constants_2b[itype][jtype][knot_start_index-3][12]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-3][13]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index][1]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index][2]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index][3]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 1][4]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 1][5]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 1][6]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 1][7]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 2][8]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 2][9]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 2][10]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 2][11]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 3][12]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 3][13]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 3][14]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 3][15]; }; if (evflag) { @@ -1567,27 +1515,27 @@ void PairUF3::compute(int eflag, int vflag) rik_sq = (del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]); rik = sqrt(rik_sq); - if ((rij <= cut_3b[itype][jtype][ktype]) && - (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && - (rik >= min_cut_3b[itype][jtype][ktype][1])) { + if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; del_rkj[2] = x[k][2] - x[j][2]; - rjk_sq = (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); + rjk_sq = + (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); rjk = sqrt(rjk_sq); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { - double rij_th = rij*rij_sq; - double rik_th = rik*rik_sq; - double rjk_th = rjk*rjk_sq; + double rij_th = rij * rij_sq; + double rik_th = rik * rik_sq; + double rjk_th = rjk * rjk_sq; int map_to = map_3b[itype][jtype][ktype]; - int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); - int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); - int knot_start_index_jk = (this->*get_starting_index_3b)(itype,jtype,ktype,rjk,0); + int knot_start_index_ij = (this->*get_starting_index_3b)(itype, jtype, ktype, rij, 2); + int knot_start_index_ik = (this->*get_starting_index_3b)(itype, jtype, ktype, rik, 1); + int knot_start_index_jk = (this->*get_starting_index_3b)(itype, jtype, ktype, rjk, 0); double basis_ij[4]; double basis_ik[4]; double basis_jk[4]; @@ -1597,107 +1545,125 @@ void PairUF3::compute(int eflag, int vflag) //--------------basis_ij basis_ij[0] = cached_constants_3b[map_to][0][knot_start_index_ij - 3][12]; - basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; - basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; - basis_ij[0] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; + basis_ij[0] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; + basis_ij[0] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; + basis_ij[0] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; basis_ij[1] = cached_constants_3b[map_to][0][knot_start_index_ij - 2][8]; - basis_ij[1] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; - basis_ij[1] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; - basis_ij[1] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 2][11]; + basis_ij[1] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; + basis_ij[1] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; + basis_ij[1] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 2][11]; basis_ij[2] = cached_constants_3b[map_to][0][knot_start_index_ij - 1][4]; - basis_ij[2] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; - basis_ij[2] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; - basis_ij[2] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; + basis_ij[2] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; + basis_ij[2] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; + basis_ij[2] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; basis_ij[3] = cached_constants_3b[map_to][0][knot_start_index_ij][0]; - basis_ij[3] += rij*cached_constants_3b[map_to][0][knot_start_index_ij][1]; - basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; - basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; + basis_ij[3] += rij * cached_constants_3b[map_to][0][knot_start_index_ij][1]; + basis_ij[3] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij][2]; + basis_ij[3] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij][3]; //--------------basis_ik basis_ik[0] = cached_constants_3b[map_to][1][knot_start_index_ik - 3][12]; - basis_ik[0] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; - basis_ik[0] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 3][14]; - basis_ik[0] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 3][15]; + basis_ik[0] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; + basis_ik[0] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 3][14]; + basis_ik[0] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 3][15]; basis_ik[1] = cached_constants_3b[map_to][1][knot_start_index_ik - 2][8]; - basis_ik[1] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 2][9]; - basis_ik[1] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 2][10]; - basis_ik[1] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 2][11]; + basis_ik[1] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 2][9]; + basis_ik[1] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 2][10]; + basis_ik[1] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 2][11]; basis_ik[2] = cached_constants_3b[map_to][1][knot_start_index_ik - 1][4]; - basis_ik[2] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; - basis_ik[2] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; - basis_ik[2] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; + basis_ik[2] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; + basis_ik[2] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; + basis_ik[2] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; basis_ik[3] = cached_constants_3b[map_to][1][knot_start_index_ik][0]; - basis_ik[3] += rik*cached_constants_3b[map_to][1][knot_start_index_ik][1]; - basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; - basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; + basis_ik[3] += rik * cached_constants_3b[map_to][1][knot_start_index_ik][1]; + basis_ik[3] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik][2]; + basis_ik[3] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik][3]; //--------------basis_jk basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; - basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; - basis_jk[0] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; - basis_jk[0] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; + basis_jk[0] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; + basis_jk[0] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; + basis_jk[0] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; basis_jk[1] = cached_constants_3b[map_to][2][knot_start_index_jk - 2][8]; - basis_jk[1] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; - basis_jk[1] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; - basis_jk[1] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; + basis_jk[1] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; + basis_jk[1] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; + basis_jk[1] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; basis_jk[2] = cached_constants_3b[map_to][2][knot_start_index_jk - 1][4]; - basis_jk[2] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; - basis_jk[2] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; - basis_jk[2] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; + basis_jk[2] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; + basis_jk[2] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; + basis_jk[2] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; basis_jk[3] = cached_constants_3b[map_to][2][knot_start_index_jk][0]; - basis_jk[3] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk][1]; - basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; - basis_jk[3] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk][3]; + basis_jk[3] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk][1]; + basis_jk[3] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk][2]; + basis_jk[3] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk][3]; //----------------basis_ij_der basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; - basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; - basis_ij_der[0] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; + basis_ij_der[0] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; + basis_ij_der[0] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; - basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; - basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; + basis_ij_der[1] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; + basis_ij_der[1] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; - basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; - basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; + basis_ij_der[2] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; + basis_ij_der[2] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; //----------------basis_ik_der basis_ik_der[0] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][6]; - basis_ik_der[0] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][7]; - basis_ik_der[0] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][8]; + basis_ik_der[0] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][7]; + basis_ik_der[0] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][8]; basis_ik_der[1] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][3]; - basis_ik_der[1] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; - basis_ik_der[1] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; + basis_ik_der[1] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; + basis_ik_der[1] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; basis_ik_der[2] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][0]; - basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; - basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; + basis_ik_der[2] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; + basis_ik_der[2] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; //----------------basis_jk_der basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; - basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; - basis_jk_der[0] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; + basis_jk_der[0] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; + basis_jk_der[0] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; basis_jk_der[1] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][3]; - basis_jk_der[1] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; - basis_jk_der[1] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; + basis_jk_der[1] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; + basis_jk_der[1] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; basis_jk_der[2] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][0]; - basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; - basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; + basis_jk_der[2] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; + basis_jk_der[2] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; - double triangle_eval[4] = {0,0,0,0}; + double triangle_eval[4] = {0, 0, 0, 0}; int iknot_ij = knot_start_index_ij - 3; int iknot_ik = knot_start_index_ik - 3; @@ -1707,7 +1673,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_der_i = basis_ij_der[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_der_i * basis_ik[m]; - const double* slice = + const double *slice = &coeff_for_der_ij[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -1723,7 +1689,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_i = basis_ij[l]; for (int m = 0; m < 3; m++) { const double factor = basis_ij_i * basis_ik_der[m]; - const double* slice = + const double *slice = &coeff_for_der_ik[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -1739,7 +1705,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_i = basis_ij[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_i * basis_ik[m]; - const double* slice = + const double *slice = &coeff_for_der_jk[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[3]; tmp[0] = slice[0] * basis_jk_der[0]; @@ -1797,7 +1763,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_i = basis_ij[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_i * basis_ik[m]; - const double* slice = + const double *slice = &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -1876,36 +1842,36 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double r = sqrt(rsq); if (r < cut[itype][jtype]) { - int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,r); + int knot_start_index = (this->*get_starting_index_2b)(itype, jtype, r); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fforce = factor_lj * force_2b; - double rth = rsq*r; + double rth = rsq * r; value = cached_constants_2b[itype][jtype][knot_start_index][0]; - value += r*cached_constants_2b[itype][jtype][knot_start_index][1]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; - value += cached_constants_2b[itype][jtype][knot_start_index-1][4]; - value += r*cached_constants_2b[itype][jtype][knot_start_index-1][5]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; - value += cached_constants_2b[itype][jtype][knot_start_index-2][8]; - value += r*cached_constants_2b[itype][jtype][knot_start_index-2][9]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; - value += cached_constants_2b[itype][jtype][knot_start_index-3][12]; - value += r*cached_constants_2b[itype][jtype][knot_start_index-3][13]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; + value += r * cached_constants_2b[itype][jtype][knot_start_index][1]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index][2]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index][3]; + value += cached_constants_2b[itype][jtype][knot_start_index - 1][4]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 1][5]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 1][6]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 1][7]; + value += cached_constants_2b[itype][jtype][knot_start_index - 2][8]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 2][9]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 2][10]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 2][11]; + value += cached_constants_2b[itype][jtype][knot_start_index - 3][12]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 3][13]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 3][14]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 3][15]; } return factor_lj * value; @@ -1919,9 +1885,10 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //***setflag_3b - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //knot_spacing_type_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //knot_spacing_type_2b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * - sizeof(int); //knot_spacing_type_3b + sizeof(int); //knot_spacing_type_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut @@ -1933,52 +1900,55 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b + bytes += + (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * - sizeof(double); //knot_spacing_3b + sizeof(double); //knot_spacing_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * - sizeof(double); //n2b_knots_array + sizeof(double); //n2b_knots_array bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * - sizeof(double); //n2b_coeff_array + sizeof(double); //n2b_coeff_array - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_knots_array_size - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_coeff_array_size - - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * - 16 * sizeof(double); //cached_constants_2b, - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * - 9 * sizeof(double); //cached_constants_2b_deri + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //n2b_knots_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //n2b_coeff_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * 16 * + sizeof(double); //cached_constants_2b, + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b - 1) * 9 * + sizeof(double); //cached_constants_2b_deri if (pot_3b) { - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * - (num_of_elements + 1) * sizeof(int); //map_3b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //map_3b - bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array + bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * + sizeof(double); //n3b_knots_array bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * - max_num_coeff_3b * sizeof(double); //n3b_coeff_array + max_num_coeff_3b * sizeof(double); //n3b_coeff_array - bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size - bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size - bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b - * max_num_coeff_3b * 3 * sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij - - bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 - * sizeof(double); //cached_constants_3b - bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 - * sizeof(double); //cached_constants_3b_deri + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * + max_num_coeff_3b * 3 * + sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij + bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 * + sizeof(double); //cached_constants_3b + bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 * + sizeof(double); //cached_constants_3b_deri } bytes += (double) maxshort * sizeof(int); //neighshort - bytes += (double) 6 * sizeof(int); //maxshort, bsplines_created, nbody_flag, - //max_num_knots_2b, max_num_coeff_2b, - //max_num_knots_3b, max_num_coeff_3b - bytes += (double) 1 * sizeof(bool); //pot_3b + bytes += (double) 6 * sizeof(int); //maxshort, bsplines_created, nbody_flag, + //max_num_knots_2b, max_num_coeff_2b, + //max_num_knots_3b, max_num_coeff_3b + bytes += (double) 1 * sizeof(bool); //pot_3b return bytes; } From a6d51b7cc81bc15de450c142c8512de564b0a4a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:04:09 -0400 Subject: [PATCH 271/332] follow LAMMPS programming style more closely --- src/ML-UF3/pair_uf3.cpp | 7 +++++++ src/ML-UF3/pair_uf3.h | 17 ++++++++--------- 2 files changed, 15 insertions(+), 9 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 8efc18a2d9..c1b4a2f688 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -59,6 +59,13 @@ PairUF3::PairUF3(LAMMPS *lmp) : centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; bsplines_created = 0; + pot_3b = false; + nbody_flag = 3; + max_num_knots_2b = 0; + max_num_coeff_2b = 0; + max_num_knots_3b = 0; + max_num_coeff_3b = 0; + tot_interaction_count_3b = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 9c6ec5022f..58a951c4c2 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -42,7 +42,6 @@ class PairUF3 : public Pair { void init_list(int, class NeighList *) override; // needed for ptr to full neigh list double init_one(int, int) override; // needed for cutoff radius for neighbour list double single(int, int, int, int, double, double, double, double &) override; - double memory_usage() override; protected: @@ -57,7 +56,7 @@ class PairUF3 : public Pair { int ***map_3b; double ***n3b_knots_array, ****n3b_coeff_array; int **n3b_knots_array_size, **n3b_coeff_array_size; - double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij; + double ****coeff_for_der_jk, ****coeff_for_der_ik, ****coeff_for_der_ij; double ****cached_constants_3b, ****cached_constants_3b_deri; int *neighshort, maxshort; // short neighbor list array for 3body interaction @@ -66,6 +65,7 @@ class PairUF3 : public Pair { void communicate(); int bsplines_created; bool pot_3b; + virtual void allocate(); void create_bsplines(); void create_cached_constants_2b(); @@ -80,16 +80,15 @@ class PairUF3 : public Pair { int (PairUF3::*get_starting_index_2b)(int i, int j, double r); int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); - int nbody_flag = 3; - int max_num_knots_2b = 0; - int max_num_coeff_2b = 0; - int max_num_knots_3b = 0; - int max_num_coeff_3b = 0; - int tot_interaction_count_3b = 0; + int nbody_flag; + int max_num_knots_2b; + int max_num_coeff_2b; + int max_num_knots_3b; + int max_num_coeff_3b; + int tot_interaction_count_3b; }; } // namespace LAMMPS_NS #endif #endif - From c7f386ce9fb2cd90c9b208cadb17f411d4f5799c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:13:36 -0400 Subject: [PATCH 272/332] fix missing arguments and cut-n-paste error reported by coverity scan --- src/ML-UF3/pair_uf3.cpp | 30 +++++++++++++----------------- 1 file changed, 13 insertions(+), 17 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index c1b4a2f688..a952403287 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -288,8 +288,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //2B block if (fp2nd_line.count() != 6) error->all(FLERR, - "UF3: Expected 6 words on line {} of {} file " - "but found {} word/s", + "UF3: Expected 6 words on line {} of {} file but found {} word/s", line_counter, potf_name, fp2nd_line.count()); //get the elements @@ -476,8 +475,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (fp7th_line.count() != 3) error->all(FLERR, "UF3: Expected 3 numbers on 7th line => " - "SHAPE_OF_COEFF_MATRIX[I][J][K] " - "found {} numbers", + "SHAPE_OF_COEFF_MATRIX[I][J][K] found {} numbers", fp7th_line.count()); int coeff_matrix_dim1 = fp7th_line.next_int(); @@ -609,10 +607,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (fp4th_line.count() != num_knots_2b) error->all(FLERR, - "UF3: Error readig the 2B potential block for {}-{}\n" - "Expecter {} numbers on 4th line of the block but found {} " - "numbers", - num_knots_2b, fp4th_line.count()); + "UF3: Error reading the 2B potential block for {}-{}\n" + "Expected {} numbers on 4th line of the block but found {} numbers", + element1, element2, num_knots_2b, fp4th_line.count()); for (int k = 0; k < num_knots_2b; k++) { n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); @@ -633,10 +630,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (fp6th_line.count() != num_of_coeff_2b) error->all(FLERR, - "UF3: Error readig the 2B potential block for {}-{}\n" - "Expecter {} numbers on 6th line of the block but found {} " - "numbers", - num_knots_2b, fp4th_line.count()); + "UF3: Error reading the 2B potential block for {}-{}\n" + "Expected {} numbers on 6th line of the block but found {} numbers", + element1, element2, num_of_coeff_2b, fp6th_line.count()); for (int k = 0; k < num_of_coeff_2b; k++) { n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); @@ -646,8 +642,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (num_knots_2b != num_of_coeff_2b + 4) error->all(FLERR, "UF3: {}-{} interaction block has incorrect knot and " - "coeff data nknots!=ncoeffs + 3 + 1", - element1, element2); + "coeff data nknots (={}) != ncoeffs (={}) + 3 + 1", + element1, element2, num_knots_2b, num_of_coeff_2b); setflag[itype][jtype] = 1; setflag[jtype][itype] = 1; @@ -710,7 +706,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_3b_jk) error->all(FLERR, - "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 4th line of the block but found {} " "numbers", element1, element2, element3, num_knots_3b_jk, fp4th_line.count()); @@ -733,7 +729,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp5th_line(temp_line); if (fp5th_line.count() != num_knots_3b_ik) error->all(FLERR, - "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 5th line of the block but found {} " "numbers", element1, element2, element3, num_knots_3b_ik, fp5th_line.count()); @@ -756,7 +752,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) error->all(FLERR, - "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 6th line of the block but found {} " "numbers", element1, element2, element3, num_knots_3b_ij, fp6th_line.count()); From fe13768fa4b46681eef1db48223ccc804cc07eee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:16:50 -0400 Subject: [PATCH 273/332] remove unused class member --- src/DPD-BASIC/pair_dpd_coul_slater_long.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h index c5fb975fbe..99498b4a95 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -51,7 +51,7 @@ class PairDPDCoulSlaterLong : public Pair { double **a0, **gamma; double **sigma; class RanMars *random; - double cut_coul, qdist; + double cut_coul; double lamda; double g_ewald; From 6b4254504492502ab2567578c0c051b5c427b364 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 07:51:49 -0600 Subject: [PATCH 274/332] fix errors in fix amoeba/pitorsion doc page --- doc/src/fix_amoeba_bitorsion.rst | 23 ++++++++++++++--------- doc/src/fix_amoeba_pitorsion.rst | 17 ++++++++--------- tools/tinker/tinker2lmp.py | 4 ++-- 3 files changed, 24 insertions(+), 20 deletions(-) diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst index a9abaf19ce..057c5cf550 100644 --- a/doc/src/fix_amoeba_bitorsion.rst +++ b/doc/src/fix_amoeba_bitorsion.rst @@ -35,7 +35,11 @@ the implementation of AMOEBA and HIPPO in LAMMPS. Bitorsion interactions add additional potential energy contributions to pairs of overlapping phi-psi dihedrals of amino-acids, which are -important to properly represent their conformational behavior. +important to properly represent their conformational behavior. Each +bitorsion interaction is thus defined for a 5-tuple of atoms +:math:`IJKLM` with bonds between successive atoms in the list, +i.e. two overlapping dihedral interactions for atoms :math:`IJKL` and +:math:`JKLM`. The examples/amoeba directory has a sample input script and data file for ubiquitin, which illustrates use of the fix amoeba/bitorsion @@ -68,14 +72,15 @@ lines: [...] N 3 314 315 317 318 330 -The first column is an index from 1 to :math:`N` to enumerate the bitorsion -5-atom tuples; it is ignored by LAMMPS. The second column is the -*type* of the interaction; it is an index into the bitorsion force -field file. The remaining 5 columns are the atom IDs of the atoms in -the two 4-atom dihedrals that overlap to create the bitorsion 5-body -interaction. Note that the *bitorsions* and *BiTorsions* keywords for -the header and body sections match those specified in the -:doc:`read_data ` command following the data file name. +The first column is an index from 1 to :math:`N` to enumerate the +bitorsion 5-atom tuples; it is ignored by LAMMPS. The second column +is the *type* of the interaction; it is an index into the bitorsion +force field file. The remaining 5 columns are the atom IDs of the +atoms (in order) for the 5-tuple :math:`IJKLM`, as described above. + +Note that the *bitorsions* and *BiTorsions* keywords for the header +and body sections match those specified in the :doc:`read_data +` command following the data file name. The data file should be generated by using the tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst index 484c1015c8..b76c98327d 100644 --- a/doc/src/fix_amoeba_pitorsion.rst +++ b/doc/src/fix_amoeba_pitorsion.rst @@ -57,7 +57,7 @@ should have two lines like these in its header section: M pitorsion types N pitorsions -where :math:`N` is the number of pitorsion 5-body interactions and :math:`M` is +where :math:`N` is the number of pitorsion 6-body interactions and :math:`M` is the number of pitorsion types. It should also have two sections in the body of the data file like these with :math:`M` and :math:`N` lines each: @@ -79,16 +79,15 @@ of the data file like these with :math:`M` and :math:`N` lines each: [...] N 3 314 315 317 318 330 -For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to -enumerate the pitorsion types. The second column is the single +For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` +to enumerate the pitorsion types. The second column is the single prefactor coefficient needed for each type. -For PiTorsions, the first column is an index from 1 to :math:`N` to enumerate -the pitorsion 5-atom tuples; it is ignored by LAMMPS. The second -column is the "type" of the interaction; it is an index into the -PiTorsion Coeffs. The remaining 5 columns are the atom IDs of the -atoms in the two 4-atom dihedrals that overlap to create the pitorsion -5-body interaction. +For PiTorsions, the first column is an index from 1 to :math:`N` to +enumerate the pitorsion 6-atom tuples; it is ignored by LAMMPS. The +second column is the "type" of the interaction; it is an index into +the PiTorsion Coeffs. The remaining 6 columns are the atom IDs of the +atoms (in order) for the 6-tuple :math:`IJKLMN`, as described above. Note that the *pitorsion types* and *pitorsions* and *PiTorsion Coeffs* and *PiTorsions* keywords for the header and body sections of diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py index e3ae59748c..3cb9160119 100644 --- a/tools/tinker/tinker2lmp.py +++ b/tools/tinker/tinker2lmp.py @@ -923,7 +923,7 @@ for atom1,atom2,atom3 in alist: elif (c3,c2,c1) in ubdict: ublist.append((atom3,atom2,atom1)) -# create pitorslist = list of 6-body interactions +# create pitorsionlist = list of 6-body interactions # based on central bond, each bond atom is bonded to exactly 2 other atoms # avoid double counting by requiring atom1 < atom2 # NOTE: need more info on how to order the 6 atoms for Tinker to compute on @@ -962,7 +962,7 @@ for atom1 in id: pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6)) -# create bitorslist = list of 5-body interactions +# create bitorsionlist = list of 5-body interactions # generate topology via double loop over neighbors of central atom3 # additional double loop over bonds of atom2 and bonds of atom4 # avoid double counting the reverse bitorsion by use of btdict dictionary From d0da16070b50b191f6ac5bdbe8f522e251d25db2 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 08:00:50 -0600 Subject: [PATCH 275/332] one more change --- doc/src/fix_amoeba_pitorsion.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst index b76c98327d..936eba762d 100644 --- a/doc/src/fix_amoeba_pitorsion.rst +++ b/doc/src/fix_amoeba_pitorsion.rst @@ -74,10 +74,10 @@ of the data file like these with :math:`M` and :math:`N` lines each: PiTorsions - 1 1 8 10 12 18 20 - 2 5 18 20 22 25 27 + 1 1 2 4 3 20 21 24 + 2 5 21 23 22 37 38 41 [...] - N 3 314 315 317 318 330 + N 7 27 29 28 30 35 36 For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to enumerate the pitorsion types. The second column is the single From 7dae9c05baf908fcb2be94ed6823727a233b6813 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 08:59:09 -0600 Subject: [PATCH 276/332] changes for triclinic function ptr init --- src/dump_custom.cpp | 135 ++++++++++++++++++++++++++++---------------- 1 file changed, 86 insertions(+), 49 deletions(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 45e8ca4dc1..0ca88fdc7f 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -293,7 +293,7 @@ void DumpCustom::init_style() domain->boundary_string(boundstr); - // setup function ptrs + // setup function ptrs for writing header and file format if (binary && domain->triclinic == 0) header_choice = &DumpCustom::header_binary; @@ -312,6 +312,67 @@ void DumpCustom::init_style() else if (buffer_flag == 1) write_choice = &DumpCustom::write_string; else write_choice = &DumpCustom::write_lines; + // if triclinic_general = 1, change any affected pack_choice function ptrs + + if (triclinic_general == 1) { + for (int n = 0; n < size_one; n++) { + if (pack_choice[n] == &DumpCustom::pack_x) + pack_choice[n] = &DumpCustom::pack_x_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_y) + pack_choice[n] = &DumpCustom::pack_y_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_z) + pack_choice[n] = &DumpCustom::pack_z_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_xs) + pack_choice[n] = &DumpCustom::pack_xs_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_ys) + pack_choice[n] = &DumpCustom::pack_ys_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_zs) + pack_choice[n] = &DumpCustom::pack_zs_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_xu || + pack_choice[n] == &DumpCustom::pack_xu_triclinic) + pack_choice[n] = &DumpCustom::pack_xu_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_yu || + pack_choice[n] == &DumpCustom::pack_yu_triclinic) + pack_choice[n] = &DumpCustom::pack_yu_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_zu || + pack_choice[n] == &DumpCustom::pack_zu_triclinic) + pack_choice[n] = &DumpCustom::pack_zu_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_vx) + pack_choice[n] = &DumpCustom::pack_vx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_vy) + pack_choice[n] = &DumpCustom::pack_vy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_vz) + pack_choice[n] = &DumpCustom::pack_vz_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fx) + pack_choice[n] = &DumpCustom::pack_fx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fy) + pack_choice[n] = &DumpCustom::pack_fy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fz) + pack_choice[n] = &DumpCustom::pack_fz_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_mux) + pack_choice[n] = &DumpCustom::pack_mux_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_muy) + pack_choice[n] = &DumpCustom::pack_muy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_muz) + pack_choice[n] = &DumpCustom::pack_muz_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_angmomx) + pack_choice[n] = &DumpCustom::pack_angmomx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_angmomy) + pack_choice[n] = &DumpCustom::pack_angmomy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_angmomz) + pack_choice[n] = &DumpCustom::pack_angmomz_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqx) + pack_choice[n] = &DumpCustom::pack_tqx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqy) + pack_choice[n] = &DumpCustom::pack_tqy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqz) + pack_choice[n] = &DumpCustom::pack_tqz_triclinic_general; + } + } + // find current ptr for each compute,fix,variable and custom atom property // check that fix frequency is acceptable @@ -1342,42 +1403,33 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"x") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_x_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_x; + pack_choice[iarg] = &DumpCustom::pack_x; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"y") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_y_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_y; + pack_choice[iarg] = &DumpCustom::pack_y; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"z") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_z_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_z; + pack_choice[iarg] = &DumpCustom::pack_z; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xs") == 0) { - if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic; - else pack_choice[iarg] = &DumpCustom::pack_xs; + pack_choice[iarg] = &DumpCustom::pack_xs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"ys") == 0) { - if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic; - else pack_choice[iarg] = &DumpCustom::pack_ys; + pack_choice[iarg] = &DumpCustom::pack_ys; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zs") == 0) { - if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic; - else pack_choice[iarg] = &DumpCustom::pack_zs; + pack_choice[iarg] = &DumpCustom::pack_zs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_xu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"yu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_yu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_zu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xsu") == 0) { @@ -1404,28 +1456,22 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::INT; } else if (strcmp(arg[iarg],"vx") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vx; + pack_choice[iarg] = &DumpCustom::pack_vx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"vy") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vy; + pack_choice[iarg] = &DumpCustom::pack_vy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"vz") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vz; + pack_choice[iarg] = &DumpCustom::pack_vz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fx") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fx; + pack_choice[iarg] = &DumpCustom::pack_fx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fy") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fy; + pack_choice[iarg] = &DumpCustom::pack_fy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fz") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fz; + pack_choice[iarg] = &DumpCustom::pack_fz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"q") == 0) { @@ -1437,20 +1483,17 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"mux") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_mux_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_mux; + pack_choice[iarg] = &DumpCustom::pack_mux; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"muy") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_muy; + pack_choice[iarg] = &DumpCustom::pack_muy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"muz") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_muz; + pack_choice[iarg] = &DumpCustom::pack_muz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"mu") == 0) { if (!atom->mu_flag) @@ -1490,39 +1533,33 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"angmomx") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomx; + pack_choice[iarg] = &DumpCustom::pack_angmomx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomy") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomy; + pack_choice[iarg] = &DumpCustom::pack_angmomy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomz") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomz; + pack_choice[iarg] = &DumpCustom::pack_angmomz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqx") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqx; + pack_choice[iarg] = &DumpCustom::pack_tqx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqy") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqy; + pack_choice[iarg] = &DumpCustom::pack_tqy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqz") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqz; + pack_choice[iarg] = &DumpCustom::pack_tqz; vtype[iarg] = Dump::DOUBLE; // compute or fix or variable or custom vector/array From fc539b46ea6f8356dce949ba42fc07a78fc38963 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 09:23:04 -0600 Subject: [PATCH 277/332] change all function ptrs and 2 example dump files --- examples/triclinic/dump.8Apr24.general.g++.1 | 4 +- examples/triclinic/dump.8Apr24.general.g++.4 | 4 +- src/dump_custom.cpp | 95 ++++++++++++++++---- 3 files changed, 82 insertions(+), 21 deletions(-) diff --git a/examples/triclinic/dump.8Apr24.general.g++.1 b/examples/triclinic/dump.8Apr24.general.g++.1 index 4e7a7d08e0..2452b17086 100644 --- a/examples/triclinic/dump.8Apr24.general.g++.1 +++ b/examples/triclinic/dump.8Apr24.general.g++.1 @@ -7,5 +7,5 @@ ITEM: BOX BOUNDS abc origin pp pp pp 9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00 ITEM: ATOMS id type x y z -1 1 0.141421 0.141421 0.1 -2 1 0.565685 0.565685 0.3 +1 1 0.2 -1.38778e-17 0.1 +2 1 0.8 -1.11022e-16 0.3 diff --git a/examples/triclinic/dump.8Apr24.general.g++.4 b/examples/triclinic/dump.8Apr24.general.g++.4 index 4e7a7d08e0..2452b17086 100644 --- a/examples/triclinic/dump.8Apr24.general.g++.4 +++ b/examples/triclinic/dump.8Apr24.general.g++.4 @@ -7,5 +7,5 @@ ITEM: BOX BOUNDS abc origin pp pp pp 9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00 ITEM: ATOMS id type x y z -1 1 0.141421 0.141421 0.1 -2 1 0.565685 0.565685 0.3 +1 1 0.2 -1.38778e-17 0.1 +2 1 0.8 -1.11022e-16 0.3 diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 0ca88fdc7f..53366d46f4 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -240,7 +240,7 @@ DumpCustom::~DumpCustom() void DumpCustom::init_style() { - // assemble ITEMS: column string from defaults and user values + // assemble ITEMS column string from defaults and user values delete[] columns; std::string combined; @@ -312,7 +312,68 @@ void DumpCustom::init_style() else if (buffer_flag == 1) write_choice = &DumpCustom::write_string; else write_choice = &DumpCustom::write_lines; - // if triclinic_general = 1, change any affected pack_choice function ptrs + // triclinic_general can be toggled by dump_modify before or between run + // change any affected pack_choice function ptrs + + if (triclinic_general == 0) { + for (int n = 0; n < size_one; n++) { + if (pack_choice[n] == &DumpCustom::pack_x_triclinic_general) + pack_choice[n] = &DumpCustom::pack_x; + else if (pack_choice[n] == &DumpCustom::pack_y_triclinic_general) + pack_choice[n] = &DumpCustom::pack_y; + else if (pack_choice[n] == &DumpCustom::pack_z_triclinic_general) + pack_choice[n] = &DumpCustom::pack_z; + else if (pack_choice[n] == &DumpCustom::pack_xu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_xu_triclinic; + else pack_choice[n] == &DumpCustom::pack_xu; + } else if (pack_choice[n] == &DumpCustom::pack_yu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_yu_triclinic; + else pack_choice[n] == &DumpCustom::pack_yu; + } else if (pack_choice[n] == &DumpCustom::pack_zu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_zu_triclinic; + else pack_choice[n] == &DumpCustom::pack_zu; + } + + else if (pack_choice[n] == &DumpCustom::pack_vx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vx; + else if (pack_choice[n] == &DumpCustom::pack_vy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vy; + else if (pack_choice[n] == &DumpCustom::pack_vz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vz; + else if (pack_choice[n] == &DumpCustom::pack_fx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fx; + else if (pack_choice[n] == &DumpCustom::pack_fy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fy; + else if (pack_choice[n] == &DumpCustom::pack_fz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fz; + + else if (pack_choice[n] == &DumpCustom::pack_mux_triclinic_general) + pack_choice[n] = &DumpCustom::pack_mux; + else if (pack_choice[n] == &DumpCustom::pack_muy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_muy; + else if (pack_choice[n] == &DumpCustom::pack_muz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_muz; + + else if (pack_choice[n] == &DumpCustom::pack_omegax_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegax; + else if (pack_choice[n] == &DumpCustom::pack_omegay_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegay; + else if (pack_choice[n] == &DumpCustom::pack_omegaz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegaz; + else if (pack_choice[n] == &DumpCustom::pack_angmomx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomx; + else if (pack_choice[n] == &DumpCustom::pack_angmomy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomy; + else if (pack_choice[n] == &DumpCustom::pack_angmomz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomz; + else if (pack_choice[n] == &DumpCustom::pack_tqx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqx; + else if (pack_choice[n] == &DumpCustom::pack_tqy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqy; + else if (pack_choice[n] == &DumpCustom::pack_tqz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqz; + } + } if (triclinic_general == 1) { for (int n = 0; n < size_one; n++) { @@ -322,12 +383,6 @@ void DumpCustom::init_style() pack_choice[n] = &DumpCustom::pack_y_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_z) pack_choice[n] = &DumpCustom::pack_z_triclinic_general; - else if (pack_choice[n] == &DumpCustom::pack_xs) - pack_choice[n] = &DumpCustom::pack_xs_triclinic_general; - else if (pack_choice[n] == &DumpCustom::pack_ys) - pack_choice[n] = &DumpCustom::pack_ys_triclinic_general; - else if (pack_choice[n] == &DumpCustom::pack_zs) - pack_choice[n] = &DumpCustom::pack_zs_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_xu || pack_choice[n] == &DumpCustom::pack_xu_triclinic) pack_choice[n] = &DumpCustom::pack_xu_triclinic_general; @@ -357,7 +412,13 @@ void DumpCustom::init_style() pack_choice[n] = &DumpCustom::pack_muy_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_muz) pack_choice[n] = &DumpCustom::pack_muz_triclinic_general; - + + else if (pack_choice[n] == &DumpCustom::pack_omegax) + pack_choice[n] = &DumpCustom::pack_omegax_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_omegay) + pack_choice[n] = &DumpCustom::pack_omegay_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_omegaz) + pack_choice[n] = &DumpCustom::pack_omegaz_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_angmomx) pack_choice[n] = &DumpCustom::pack_angmomx_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_angmomy) @@ -1412,12 +1473,15 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_z; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xs") == 0) { - pack_choice[iarg] = &DumpCustom::pack_xs; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic; + else pack_choice[iarg] = &DumpCustom::pack_xs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"ys") == 0) { - pack_choice[iarg] = &DumpCustom::pack_ys; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic; + else pack_choice[iarg] = &DumpCustom::pack_ys; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zs") == 0) { + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic; pack_choice[iarg] = &DumpCustom::pack_zs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xu") == 0) { @@ -1514,20 +1578,17 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"omegax") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegax_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegax; + pack_choice[iarg] = &DumpCustom::pack_omegax; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"omegay") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegay_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegay; + pack_choice[iarg] = &DumpCustom::pack_omegay; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"omegaz") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegaz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegaz; + pack_choice[iarg] = &DumpCustom::pack_omegaz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomx") == 0) { From de684a15b67eccab0c02be295d0c45c2cd760ba0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 09:33:12 -0600 Subject: [PATCH 278/332] typo code change --- src/dump_custom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 53366d46f4..a6f42381cc 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -1482,7 +1482,7 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zs") == 0) { if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic; - pack_choice[iarg] = &DumpCustom::pack_zs; + else pack_choice[iarg] = &DumpCustom::pack_zs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xu") == 0) { if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; From eba1599f9cf8f4ea2b2b2b10e01c54ca794b24c0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 09:35:10 -0600 Subject: [PATCH 279/332] typo comment change --- src/dump_custom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index a6f42381cc..3b8b2bc418 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -312,7 +312,7 @@ void DumpCustom::init_style() else if (buffer_flag == 1) write_choice = &DumpCustom::write_string; else write_choice = &DumpCustom::write_lines; - // triclinic_general can be toggled by dump_modify before or between run + // triclinic_general can be toggled by dump_modify before or between runs // change any affected pack_choice function ptrs if (triclinic_general == 0) { From cf2dede47f6aab4d01ecf4e084ea8de79ce49181 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 12:20:59 -0400 Subject: [PATCH 280/332] whitespace --- src/dump_custom.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 3b8b2bc418..dcd76f3cd1 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -314,7 +314,7 @@ void DumpCustom::init_style() // triclinic_general can be toggled by dump_modify before or between runs // change any affected pack_choice function ptrs - + if (triclinic_general == 0) { for (int n = 0; n < size_one; n++) { if (pack_choice[n] == &DumpCustom::pack_x_triclinic_general) @@ -333,7 +333,7 @@ void DumpCustom::init_style() if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_zu_triclinic; else pack_choice[n] == &DumpCustom::pack_zu; } - + else if (pack_choice[n] == &DumpCustom::pack_vx_triclinic_general) pack_choice[n] = &DumpCustom::pack_vx; else if (pack_choice[n] == &DumpCustom::pack_vy_triclinic_general) @@ -405,14 +405,14 @@ void DumpCustom::init_style() pack_choice[n] = &DumpCustom::pack_fy_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_fz) pack_choice[n] = &DumpCustom::pack_fz_triclinic_general; - + else if (pack_choice[n] == &DumpCustom::pack_mux) pack_choice[n] = &DumpCustom::pack_mux_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_muy) pack_choice[n] = &DumpCustom::pack_muy_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_muz) pack_choice[n] = &DumpCustom::pack_muz_triclinic_general; - + else if (pack_choice[n] == &DumpCustom::pack_omegax) pack_choice[n] = &DumpCustom::pack_omegax_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_omegay) From 353121c942ad09a3410956a2ab33a34648fb9341 Mon Sep 17 00:00:00 2001 From: exapde Date: Fri, 21 Jun 2024 22:08:20 -0400 Subject: [PATCH 281/332] update compute descriptors --- src/ML-POD/fitpod_command.cpp | 26 +++++++++++++------------- src/ML-POD/pair_pod.cpp | 2 +- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 805c0d745a..47feb19f58 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -73,21 +73,21 @@ void FitPOD::command(int narg, char **arg) if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); + if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { + environment_cluster_calculation(envdata); + //error->all(FLERR, "stop after environment_cluster_calculation"); + memory->destroy(envdata.lattice); + memory->destroy(envdata.energy); + memory->destroy(envdata.stress); + memory->destroy(envdata.position); + memory->destroy(envdata.force); + memory->destroy(envdata.atomtype); + memory->destroy(envdata.we); + memory->destroy(envdata.wf); + } + if (compute_descriptors==0) { - if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { - environment_cluster_calculation(envdata); - //error->all(FLERR, "stop after environment_cluster_calculation"); - memory->destroy(envdata.lattice); - memory->destroy(envdata.energy); - memory->destroy(envdata.stress); - memory->destroy(envdata.position); - memory->destroy(envdata.force); - memory->destroy(envdata.atomtype); - memory->destroy(envdata.we); - memory->destroy(envdata.wf); - } - // compute POD coefficients using least-squares method if (coeff_file == "") { least_squares_fit(traindata); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index c6d0de7c0d..bbcc62ef3a 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -161,7 +161,7 @@ void PairPOD::compute(int eflag, int vflag) // // we must enforce using F dot r, since we have no energy or stress tally calls. // vflag_fdotr = 1; -// +// // if (peratom_warn && (vflag_atom || eflag_atom)) { // peratom_warn = false; // if (comm->me == 0) From f1c5b4b68dc06b1ab85adc5a914b60491acc9ea9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 04:16:46 -0400 Subject: [PATCH 282/332] avoid access to uninitialized step_respa pointer in Nose-Hoover fixes --- src/INTEL/fix_nh_intel.cpp | 8 +++++++- src/RIGID/fix_shake.cpp | 30 +++++++++++++++++++----------- src/fix_nh.cpp | 15 +++++++++++---- 3 files changed, 37 insertions(+), 16 deletions(-) diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp index 5455576a1c..8de52835e2 100644 --- a/src/INTEL/fix_nh_intel.cpp +++ b/src/INTEL/fix_nh_intel.cpp @@ -26,6 +26,7 @@ #include "memory.h" #include "modify.h" #include "neighbor.h" +#include "respa.h" #include "update.h" #include @@ -335,8 +336,13 @@ void FixNHIntel::reset_dt() // If using respa, then remap is performed in innermost level - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style,"^respa")) { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + nlevels_respa = respa_ptr->nlevels; + step_respa = respa_ptr->step; dto = 0.5*step_respa[0]; + } if (pstat_flag) pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 5df0f525e8..f6b6f8b8e6 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -372,7 +372,9 @@ void FixShake::init() // if rRESPA, find associated fix that must exist // could have changed locations in fix list since created // set ptrs to rRESPA variables + // set respa to 0 if verlet is used and to 1 otherwise + respa = 0; fix_respa = nullptr; if (utils::strmatch(update->integrate_style,"^respa")) { if (update->whichflag > 0) { @@ -380,10 +382,12 @@ void FixShake::init() if (fixes.size() > 0) fix_respa = dynamic_cast(fixes.front()); else error->all(FLERR,"Run style respa did not create fix RESPA"); } - auto respa_style = dynamic_cast(update->integrate); - nlevels_respa = respa_style->nlevels; - loop_respa = respa_style->loop; - step_respa = respa_style->step; + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + respa = 1; + nlevels_respa = respa_ptr->nlevels; + loop_respa = respa_ptr->loop; + step_respa = respa_ptr->step; } // set equilibrium bond distances @@ -474,18 +478,22 @@ void FixShake::setup(int vflag) next_output = (ntimestep/output_every)*output_every + output_every; } else next_output = -1; - // set respa to 0 if verlet is used and to 1 otherwise - - if (utils::strmatch(update->integrate_style,"^verlet")) - respa = 0; - else - respa = 1; - if (!respa) { dtv = update->dt; dtfsq = 0.5 * update->dt * update->dt * force->ftm2v; if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v; } else { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + if (update->whichflag > 0) { + auto fixes = modify->get_fix_by_style("^RESPA"); + if (fixes.size() > 0) fix_respa = dynamic_cast(fixes.front()); + else error->all(FLERR,"Run style respa did not create fix RESPA"); + } + respa = 1; + nlevels_respa = respa_ptr->nlevels; + loop_respa = respa_ptr->loop; + step_respa = respa_ptr->step; dtv = step_respa[0]; dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v; dtf_inner = dtf_innerhalf; diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index a7536800cb..f2ad246611 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -53,7 +53,7 @@ enum{ISO,ANISO,TRICLINIC}; ---------------------------------------------------------------------- */ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), id_dilate(nullptr), irregular(nullptr), id_temp(nullptr), + Fix(lmp, narg, arg), id_dilate(nullptr), irregular(nullptr), step_respa(nullptr), id_temp(nullptr), id_press(nullptr), eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr), eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr), etap_mass(nullptr) { @@ -712,8 +712,10 @@ void FixNH::init() else kspace_flag = 0; if (utils::strmatch(update->integrate_style,"^respa")) { - nlevels_respa = (dynamic_cast(update->integrate))->nlevels; - step_respa = (dynamic_cast(update->integrate))->step; + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + nlevels_respa = respa_ptr->nlevels; + step_respa = respa_ptr->step; dto = 0.5*step_respa[0]; } @@ -1692,8 +1694,13 @@ void FixNH::reset_dt() // If using respa, then remap is performed in innermost level - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style,"^respa")) { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + nlevels_respa = respa_ptr->nlevels; + step_respa = respa_ptr->step; dto = 0.5*step_respa[0]; + } if (pstat_flag) pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); From 090ed81e77f9f1aeffdbe80597c94c349821c408 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 14:20:23 -0400 Subject: [PATCH 283/332] avoid segfault in fix shake/rattle when timestep is changed before run --- src/RIGID/fix_shake.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index f6b6f8b8e6..ac71ea01a6 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -3132,7 +3132,14 @@ void FixShake::reset_dt() dtv = update->dt; if (rattle) dtfsq = 0.5 * update->dt * update->dt * force->ftm2v; else dtfsq = update->dt * update->dt * force->ftm2v; + respa = 0; } else { + auto respa_ptr = dynamic_cast(update->integrate); + if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style); + respa = 1; + nlevels_respa = respa_ptr->nlevels; + loop_respa = respa_ptr->loop; + step_respa = respa_ptr->step; dtv = step_respa[0]; dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v; if (rattle) dtf_inner = dtf_innerhalf; From b8cbd1bfc3ce42c25398c9a3bdecb346e58d30c3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 14:26:24 -0400 Subject: [PATCH 284/332] use proper technical term --- doc/src/Tools.rst | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index e5429bc68d..496fa09a62 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -839,7 +839,7 @@ and LAMMPS GUI can be launched from anywhere from the command line. The standard CMake build procedure can be applied and the ``mingw-cross.cmake`` preset used. By using ``mingw64-cmake`` the CMake -command will automatically include a suitable CMake toolset file (the +command will automatically include a suitable CMake toolchain file (the regular cmake command can be used after that to modify the configuration settings, if needed). After building the libraries and executables, you can build the target 'zip' (i.e. ``cmake --build --target zip`` diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index e99b96fbb4..e845583551 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3735,7 +3735,6 @@ tokyo tol tomic toolchain -toolset topologies Toporov Torder From 5693c8ac334f6c78065425892d4fd9ea9d6e5ace Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 20:03:14 -0400 Subject: [PATCH 285/332] modernize fix instance lookup --- unittest/force-styles/test_fix_timestep.cpp | 266 ++++++++++---------- 1 file changed, 126 insertions(+), 140 deletions(-) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 2d2c2fa0b8..86964f9601 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -190,33 +190,31 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // natoms writer.emit("natoms", natoms); - int ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + auto ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { std::cerr << "ERROR: no fix defined with fix ID 'test'\n"; exit(1); } else { - Fix *fix = lmp->modify->fix[ifix]; - // run_stress, if enabled - if (fix->thermo_virial) { - auto stress = fix->virial; + if (ifix->thermo_virial) { + auto stress = ifix->virial; block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]); writer.emit_block("run_stress", block); } // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); writer.emit("global_scalar", value); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; block = std::to_string(num); for (int i = 0; i < num; ++i) - block += fmt::format(" {}", fix->compute_vector(i)); + block += fmt::format(" {}", ifix->compute_vector(i)); writer.emit_block("global_vector", block); } } @@ -283,37 +281,36 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); - int ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + auto ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } // check t_target for thermostats int dim = -1; - double *ptr = (double *)fix->extract("t_target", dim); + double *ptr = (double *)ifix->extract("t_target", dim); if ((ptr != nullptr) && (dim == 0)) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { @@ -333,31 +330,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -372,31 +368,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -406,9 +401,9 @@ TEST(FixTimestep, plain) // rigid fixes need work to test properly with r-RESPA. // fix nve/limit cannot work with r-RESPA - ifix = lmp->modify->find_fix("test"); - if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && - !utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) { + ifix = lmp->modify->get_fix_by_id("test"); + if (ifix && !utils::strmatch(ifix->style, "^rigid") && + !utils::strmatch(ifix->style, "^nve/limit")) { if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -424,31 +419,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, - 1000 * epsilon); + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial, + test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -462,31 +456,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -501,31 +494,30 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -584,37 +576,36 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); - int ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + auto ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } // check t_target for thermostats int dim = -1; - double *ptr = (double *)fix->extract("t_target", dim); + double *ptr = (double *)ifix->extract("t_target", dim); if ((ptr != nullptr) && (dim == 0)) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { @@ -634,31 +625,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -673,31 +663,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -707,8 +696,8 @@ TEST(FixTimestep, omp) // rigid fixes need work to test properly with r-RESPA, // also, torque is not supported by respa/omp - ifix = lmp->modify->find_fix("test"); - if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) { + ifix = lmp->modify->get_fix_by_id("test"); + if (ifix && !utils::strmatch(ifix->style, "^rigid") && !lmp->atom->torque) { if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); @@ -725,31 +714,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, - 1000 * epsilon); + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial, + test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -763,31 +751,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) @@ -802,31 +789,30 @@ TEST(FixTimestep, omp) EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress, 1000 * epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), 10 * epsilon); } if (print_stats && stats.has_data()) From 9dc85dec547535555c1f96eeeae8a37b115e20ba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 20:03:51 -0400 Subject: [PATCH 286/332] apply clang-format --- unittest/force-styles/test_fix_timestep.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 86964f9601..3bc336a068 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -61,7 +61,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg) delete lmp; } -LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_respa = false) +LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa = false) { LAMMPS *lmp; @@ -170,7 +170,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) { // initialize system geometry LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"}; - LAMMPS *lmp = init_lammps(args, config); + LAMMPS *lmp = init_lammps(args, config); if (!lmp) { std::cerr << "One or more prerequisite styles are not available " "in this LAMMPS configuration:\n"; @@ -543,7 +543,6 @@ TEST(FixTimestep, omp) LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; - ::testing::internal::CaptureStdout(); LAMMPS *lmp = init_lammps(args, test_config); std::string output = ::testing::internal::GetCapturedStdout(); From fb529bb9e831d07b70e66318ba292a85dc10265f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 20:04:40 -0400 Subject: [PATCH 287/332] trigger calling Fix::reset_dt() which may cause segfaults with respa --- unittest/force-styles/test_fix_timestep.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 3bc336a068..64c56f3602 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -36,6 +36,7 @@ #include "pair.h" #include "platform.h" #include "universe.h" +#include "update.h" #include "utils.h" #include "variable.h" @@ -160,6 +161,13 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use for (auto &post_command : cfg.post_commands) command(post_command); + auto ifix = lmp->modify->get_fix_by_id("test"); + if (ifix && !utils::strmatch(ifix->style, "^move")) { + // must be set to trigger calling Fix::reset_dt() with timestep + lmp->update->first_update = 1; + // test validity of Fix::reset_dt(). With run_style respa there may be segfaults + command("timestep 0.25"); + } command("thermo 2"); command("run 4 post no start 0 stop 8"); } From 0e28eb0348719f41b403c63190c20cea167832e8 Mon Sep 17 00:00:00 2001 From: Luthaf Date: Wed, 8 May 2024 11:52:15 +0200 Subject: [PATCH 288/332] Make sure CMAKE_INSTALL_FULL_LIBDIR is defined when using it --- cmake/CMakeLists.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index ada38138f6..b7f3da688f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -23,6 +23,7 @@ project(lammps CXX) set(SOVERSION 0) get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG) +include(GNUInstallDirs) get_filename_component(LAMMPS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/.. ABSOLUTE) get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE) # collect all executables and shared libs in the top level build folder @@ -208,7 +209,7 @@ else() unset(CMAKE_CXX_CLANG_TIDY CACHE) endif() -include(GNUInstallDirs) + file(GLOB ALL_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) file(GLOB MAIN_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES}) From 487a9ae73eba58a87ae6e76bb748d7b8162875be Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:07:05 -0400 Subject: [PATCH 289/332] return to alphabetical order --- cmake/CMakeLists.txt | 2 +- cmake/presets/all_off.cmake | 2 +- cmake/presets/all_on.cmake | 2 +- cmake/presets/mingw-cross.cmake | 2 +- cmake/presets/windows.cmake | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b7f3da688f..d8b4f0a4f6 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -283,10 +283,10 @@ set(STANDARD_PACKAGES ML-HDNNP ML-IAP ML-PACE + ML-POD ML-QUIP ML-RANN ML-SNAP - ML-POD ML-UF3 MOFFF MOLECULE diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 59ac760f6a..1ed5c0acd7 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -26,8 +26,8 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF + ELECTRODE EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index a75ab0d9b2..c4345470e5 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -28,8 +28,8 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF + ELECTRODE EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 8ca9b97e35..5f40c487e8 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -22,8 +22,8 @@ set(WIN_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF + ELECTRODE EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 5e400e9de9..403d40efa4 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -52,8 +52,8 @@ set(WIN_PACKAGES ORIENT PERI PHONON - POEMS PLUGIN + POEMS PTM QEQ QTB From 3c81badc5c7a6396cbc3359912e9ac4ac2f5d391 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:22:16 -0400 Subject: [PATCH 290/332] avoid namespace pollutions from defines in eapot.h --- src/KOKKOS/pair_pod_kokkos.cpp | 3 ++- src/KOKKOS/pair_pod_kokkos.h | 1 - src/ML-POD/compute_pod_atom.cpp | 3 ++- src/ML-POD/compute_pod_global.cpp | 3 ++- src/ML-POD/compute_pod_local.cpp | 3 ++- src/ML-POD/compute_podd_atom.cpp | 3 ++- src/ML-POD/eapod.cpp | 6 +++--- src/ML-POD/fitpod_command.cpp | 4 ++-- src/ML-POD/pair_pod.cpp | 4 ++-- 9 files changed, 17 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index f036ac2c57..6aa070318d 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -16,7 +16,6 @@ Contributing author: Ngoc Cuong Nguyen (MIT) ------------------------------------------------------------------------- */ -#include "eapod.h" #include "pair_pod_kokkos.h" #include "atom_kokkos.h" @@ -33,6 +32,8 @@ #include #include +#include "eapod.h" + using namespace LAMMPS_NS; using namespace MathConst; using MathSpecial::powint; diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index ab6cd3f827..facd663152 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -23,7 +23,6 @@ PairStyle(pod/kk/host,PairPODKokkos); #ifndef LMP_PAIR_POD_KOKKOS_H #define LMP_PAIR_POD_KOKKOS_H -#include "eapod.h" #include "pair_pod.h" #include "kokkos_type.h" #include "pair_kokkos.h" diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 566811cc31..d9f486ea43 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index fceca7a0ff..d1e09916b5 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index ab9a02238b..44c3f65756 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 37b28f5e4d..6987f367a9 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -23,11 +23,12 @@ #include "neigh_list.h" #include "neighbor.h" #include "pair.h" -#include "eapod.h" #include "update.h" #include +#include "eapod.h" + using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index f6d771eb83..2777d418eb 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -15,9 +15,6 @@ Contributing authors: Ngoc Cuong Nguyen (MIT) ------------------------------------------------------------------------- */ -// POD header file -#include "eapod.h" - // LAMMPS header files #include "comm.h" @@ -29,6 +26,9 @@ #include +// header file. Moved down here to avoid polluting other headers with its defines +#include "eapod.h" + using namespace LAMMPS_NS; using MathConst::MY_PI; using MathSpecial::cube; diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 47feb19f58..f9786d7273 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -18,8 +18,6 @@ #include "fitpod_command.h" -#include "eapod.h" - #include "comm.h" #include "error.h" #include "math_special.h" @@ -33,6 +31,8 @@ #include #include +#include "eapod.h" + using namespace LAMMPS_NS; using MathSpecial::powint; diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index bbcc62ef3a..5dfcea8997 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -17,8 +17,6 @@ #include "pair_pod.h" -#include "eapod.h" - #include "atom.h" #include "comm.h" #include "error.h" @@ -34,6 +32,8 @@ #include #include +#include "eapod.h" + using namespace LAMMPS_NS; using MathConst::MY_PI; using MathSpecial::powint; From 79cc64766b38ce4889447281f2e9f9d1b426b296 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:55:10 -0400 Subject: [PATCH 291/332] initialize all pointers to null, reorder to match definition --- src/ML-POD/compute_pod_atom.cpp | 6 +++--- src/ML-POD/compute_pod_global.cpp | 6 ++++-- src/ML-POD/compute_pod_local.cpp | 6 ++++-- src/ML-POD/compute_podd_atom.cpp | 7 ++++--- src/ML-POD/eapod.cpp | 18 +++++++----------- 5 files changed, 22 insertions(+), 21 deletions(-) diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index d9f486ea43..68ce84d529 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -31,12 +31,12 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr) { - int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index d1e09916b5..7984e1c363 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -31,10 +31,12 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODGlobal::ComputePODGlobal(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) { array_flag = 1; extarray = 0; diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index 44c3f65756..90babad8d1 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -31,10 +31,12 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODLocal::ComputePODLocal(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) { array_flag = 1; extarray = 0; diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 6987f367a9..9ef5307bfa 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -31,12 +31,13 @@ using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), list(nullptr), map(nullptr), pod(nullptr), elements(nullptr) + Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) { - int nargmin = 6; if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style); diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2777d418eb..f17e7c12c0 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -38,18 +39,13 @@ using MathSpecial::powint; // constructor EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : - Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), Proj(nullptr), - Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), pdd(nullptr), coeff(nullptr), tmpmem(nullptr), tmpint(nullptr), - pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), pb4(nullptr), pc4(nullptr), - ind23(nullptr), ind32(nullptr), ind33(nullptr), ind34(nullptr), ind43(nullptr), ind44(nullptr) + Pointers(_lmp), elemindex(nullptr), Phi(nullptr), Lambda(nullptr), coeff(nullptr), + tmpmem(nullptr), Proj(nullptr), Centroids(nullptr), bd(nullptr), bdd(nullptr), pd(nullptr), + pdd(nullptr), pn3(nullptr), pq3(nullptr), pc3(nullptr), pq4(nullptr), pa4(nullptr), + pb4(nullptr), pc4(nullptr), tmpint(nullptr), ind23(nullptr), ind32(nullptr), ind33(nullptr), + ind34(nullptr), ind43(nullptr), ind44(nullptr), ind33l(nullptr), ind33r(nullptr), + ind34l(nullptr), ind34r(nullptr), ind44l(nullptr), ind44r(nullptr) { - ind33l = nullptr; - ind33r = nullptr; - ind34l = nullptr; - ind34r = nullptr; - ind44l = nullptr; - ind44r = nullptr; - rin = 0.5; rcut = 5.0; nClusters = 1; From 21685136bee66840e21e2ef9c1527e379a51149b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:55:50 -0400 Subject: [PATCH 292/332] add braces to group commands according to indentation --- src/ML-POD/fitpod_command.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index f9786d7273..fc5abefa52 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -377,13 +377,13 @@ void FitPOD::get_exyz_files(std::vector& files, std::vector Date: Sun, 23 Jun 2024 03:56:10 -0400 Subject: [PATCH 293/332] use utils::numeric to convert text to numbers --- src/ML-POD/fitpod_command.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index fc5abefa52..54a3a4eab8 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -315,10 +315,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, while (numwords == 3){ // Insert in map. - double we = atof(words[1].c_str()); - we_map[words[0]] = atof(words[1].c_str()); - double wf = atof(words[2].c_str()); - wf_map[words[0]] = atof(words[2].c_str()); + we_map[words[0]] = utils::numeric(FLERR, words[1], false, lmp); + wf_map[words[0]] = utils::numeric(FLERR, words[2], false, lmp); // Get next line. if (comm->me == 0) { From 0d1759d4a4d44b84791a68d536099b8865202590 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 03:56:23 -0400 Subject: [PATCH 294/332] small programming style updates --- src/ML-POD/fitpod_command.cpp | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 54a3a4eab8..080074cf13 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -36,8 +36,7 @@ using namespace LAMMPS_NS; using MathSpecial::powint; -#define MAXLINE 1024 - +static constexpr int MAXLINE = 1024; static constexpr double SMALL = 1.0e-10; FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), fastpodptr(nullptr) @@ -75,7 +74,6 @@ void FitPOD::command(int narg, char **arg) if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { environment_cluster_calculation(envdata); - //error->all(FLERR, "stop after environment_cluster_calculation"); memory->destroy(envdata.lattice); memory->destroy(envdata.energy); memory->destroy(envdata.stress); @@ -303,7 +301,6 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (eof) break; MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); // Tokenize. - //std::vector words; try { words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { @@ -330,7 +327,6 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, if (eof) break; MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); // Tokenize. - //std::vector words; try { words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { @@ -369,8 +365,8 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, return precision; } -void FitPOD::get_exyz_files(std::vector& files, std::vector &group_names, const std::string &datapath, - const std::string &extension) +void FitPOD::get_exyz_files(std::vector& files, std::vector &group_names, + const std::string &datapath, const std::string &extension) { auto allfiles = platform::list_directory(datapath); std::sort(allfiles.begin(), allfiles.end()); From 9a41f6aedf918573a8eb6cde1ef13cad4c4db4e3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2024 04:21:01 -0400 Subject: [PATCH 295/332] spelling updates --- doc/src/fitpod_command.rst | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 4 ++++ 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 8dd0db5c9e..1af2deeb1b 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -247,7 +247,7 @@ of configurations in the loss function. For example: Volume_FCC 100.0 1.0 This will apply an energy weight of ``100.0`` and a force weight of ``1.0`` for all groups in the -``Ta`` example. The groups are named by their respecive filename. If certain groups are left out of +``Ta`` example. The groups are named by their respective filename. If certain groups are left out of this table, then the globally defined weights from the ``fitting_weight_energy`` and ``fitting_weight_force`` keywords will be used. @@ -277,7 +277,7 @@ It thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = The per-atom POD descriptors include one, two, three, four, five, six, and seven-body descriptors, which can be specified in the first input file. Furthermore, the per-atom POD descriptors -also depend on the number of environment clusters speciefied in the first input file. +also depend on the number of environment clusters specified in the first input file. Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) ` for the detailed description of the per-atom POD descriptors. Training diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index e99b96fbb4..d73560f4b7 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1173,6 +1173,7 @@ finitecutflag Finnis Fiorin fitpod +fivebody fixID fj Fji @@ -2897,6 +2898,7 @@ Pmolrotate Pmoltrans pN png +podd Podhorszki Poiseuille poisson @@ -3370,6 +3372,7 @@ setmask Setmask setpoint setvel +sevenbody sfftw sfree Sg @@ -3420,6 +3423,7 @@ SiO Siochi Sirk Sival +sixbody sizeI sizeJ sizex From da095a1d796f0eafc0956f614287f7d7c7832227 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 24 Jun 2024 16:36:38 -0600 Subject: [PATCH 296/332] minor edits to new pair dpd/coul/slater/long doc page --- doc/src/pair_dpd_coul_slater_long.rst | 140 ++++++++++++++------------ 1 file changed, 78 insertions(+), 62 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 24e8a3b09f..42fc435030 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -13,16 +13,11 @@ Syntax pair_style dpd/coul/slater/long T cutoff_DPD seed lambda cutoff_coul - pair_coeff I J a_IJ Gamma is_charged - -* T = temperature (temperature units) (dpd only) +* T = temperature (temperature units) * cutoff_DPD = global cutoff for DPD interactions (distance units) * seed = random # seed (positive integer) * lambda = decay length of the charge (distance units) -* cutoff_coul = real part cutoff for Coulombic interactions (distance units) -* I,J = numeric atom types, or type labels -* Gamma = DPD Gamma coefficient -* is_charged (boolean) set to yes if I and J are charged beads +* cutoff_coul = global cutoff for Coulombic interactions (distance units) Examples """""""" @@ -30,7 +25,8 @@ Examples .. code-block:: LAMMPS pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0 - pair_coeff 1 1 78.0 4.5 # not charged by default + + pair_coeff 1 1 78.0 4.5 # not charged by default pair_coeff 2 2 78.0 4.5 yes @@ -39,57 +35,76 @@ Description .. versionadded:: TBD -Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics -(DPD) following the exposition in :ref:`(Groot) ` with the addition of -electrostatic interactions. The coulombic forces in mesoscopic models -employ potentials without explicit excluded-volume interactions. -The goal is to prevent artificial ionic pair formation by including a charge -distribution in the Coulomb potential, following the formulation of -:ref:`(Melchor) `: +Style *dpd/coul/slater/long* computes a force field for dissipative +particle dynamics (DPD) following the exposition in :ref:`(Groot) +`. It also allows for the use of charged particles in the +model by adding a long-range Coulombic term to the DPD interactions. +The short-range portion of the Coulombics is calculated by this pair +style. The long-range Coulombics are computed by use of the +:doc:`kspace_style ` command, e.g. using the Ewald or +PPPM styles. -The force on bead I due to bead J is given as a sum -of 4 terms +Coulombic forces in mesoscopic models such as DPD employ potentials +without explicit excluded-volume interactions. The goal is to prevent +artificial ionic pair formation by including a charge distribution in +the Coulomb potential, following the formulation in :ref:`(Melchor1) +`. + +.. note:: + + This pair style is effectively the combination of the + :doc:`pair_style dpd ` and :doc:`pair_style + coul/slater/long ` commands, but should be more + efficient (especially on GPUs) than using :doc:`pair_style hybrid + dpd coul/slater/long `. + +In the charged DPD model, the force on bead I due to bead J is given +as a sum of 4 terms: .. math:: \vec{f} = & (F^C + F^D + F^R + F^E) \hat{r_{ij}} \\ - F^C = & A w(r) \qquad \qquad \qquad \qquad \qquad r < r_c \\ - F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \qquad \qquad r < r_c \\ - F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad \qquad r < r_c \\ - w(r) = & 1 - \frac{r}{r_c} \\ - F^E = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) + F^C = & A w(r) \qquad \qquad \qquad \qquad \qquad r < r_{DPD} \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \qquad \qquad r < r_{DPD} \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad \qquad r < r_{DPD} \\ + w(r) = & 1 - \frac{r}{r_{DPD}} \\ + F^E = & \frac{C q_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) -where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative -force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force. -:math:`\hat{r_{ij}}` is a unit vector in the direction -:math:`r_i - r_j`, :math:`\vec{v}_{ij}` is -the vector difference in velocities of the two atoms :math:`\vec{v}_i - +where :math:`F^C` is a conservative force, :math:`F^D` is a +dissipative force, :math:`F^R` is a random force, and :math:`F^E` is +an electrostatic force. :math:`\hat{r_{ij}}` is a unit vector in the +direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is the vector +difference in velocities of the two atoms :math:`\vec{v}_i - \vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean and unit variance, *dt* is the timestep size, and :math:`w(r)` is a -weighting factor that varies between 0 and 1. :math:`r_c` is the -pairwise cutoff. :math:`\sigma` is set equal to :math:`\sqrt{2 k_B T -\gamma}`, where :math:`k_B` is the Boltzmann constant and *T* is the -temperature parameter in the pair_style command. -C is the same Coulomb conversion factor as in the pair_styles -coul/cut and coul/long. In this way the Coulomb -interaction between ions is corrected at small distances r, and -the long-range interactions are computed either by the Ewald or the PPPM technique. +weighting factor that varies between 0 and 1. +:math:`\sigma` is set equal to :math:`\sqrt{2 k_B T \gamma}`, where +:math:`k_B` is the Boltzmann constant and *T* is the temperature +parameter in the pair_style command. -The following parameters must be defined for each -pair of atoms types via the :doc:`pair_coeff ` command as in -the examples above, or in the data file or restart files read by the +:math:`r_{DPD}` is the pairwise cutoff for the first 3 DPD terms in +the formula as specified by {cutoff_DPD}. For the :math:`F^E` term, +pairwise interactions within the specified {cutoff_coul} distance are +computed directly; interactions beyond that distance are computed in +reciprocal space. {C} is the same Coulomb conversion factor used in +the Coulombic formulas decribed on the :doc:`pair_coul ` +doc page. + +The following parameters must be defined for each pair of atoms types +via the :doc:`pair_coeff ` command as in the examples +above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * A (force units) * :math:`\gamma` (force/velocity units) -* is_charged (boolean) +* is_charged (optional boolean, default = no) - -.. note:: - - This style is the combination of :doc:`pair_style dpd ` and :doc:`pair_style coul/slater/long `. +The {is_charged} parameter is optional and can be specified as {yes} +or {no}. {Yes} should be used for interactions betwenn two types of +charged particles. {No} is the default and should be used for +interactions between two types of particleswhen one or both are uncharged. ---------- @@ -116,17 +131,17 @@ pressure. This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. Note that the -user-specified random number seed is stored in the restart file, so when -a simulation is restarted, each processor will re-initialize its random -number generator the same way it did initially. This means the random -forces will be random, but will not be the same as they would have been -if the original simulation had continued past the restart time. +user-specified random number seed is stored in the restart file, so +when a simulation is restarted, each processor will re-initialize its +random number generator the same way it did initially. This means the +random forces will be random, but will not be the same as they would +have been if the original simulation had continued past the restart +time. This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. They do not support the +:doc:`run_style respa ` command. It does not support the *inner*, *middle*, *outer* keywords. - ---------- Restrictions @@ -138,17 +153,17 @@ LAMMPS was built with that package. See the :doc:`Build package The default frequency for rebuilding neighbor lists is every 10 steps (see the :doc:`neigh_modify ` command). This may be too -infrequent since particles move rapidly and -can overlap by large amounts. If this setting yields a non-zero number -of "dangerous" reneighborings (printed at the end of a simulation), you -should experiment with forcing reneighboring more often and see if -system energies/trajectories change. +infrequent since particles move rapidly and can overlap by large +amounts. If this setting yields a non-zero number of "dangerous" +reneighborings (printed at the end of a simulation), you should +experiment with forcing reneighboring more often and see if system +energies/trajectories change. -This pair style requires you to use the :doc:`comm_modify vel yes +This pair style requires use of the :doc:`comm_modify vel yes ` command so that velocities are stored by ghost atoms. -This pair style also requires the long-range solvers included in the KSPACE package. - +This pair style also requires use of a long-range solvers from the +KSPACE package. This pair style will not restart exactly when using the :doc:`read_restart ` command, though they should provide @@ -159,14 +174,15 @@ command for more details. Related commands """""""""""""""" -:doc:`pair_style dpd `, :doc:`pair_style coul/slater/long `, -:doc:`pair_coeff `, :doc:`fix nvt `, :doc:`fix langevin `, -:doc:`pair_style srp `, :doc:`fix mvv/dpd `. +:doc:`pair_style dpd `, :doc:`pair_style coul/slater/long +:doc:`, `pair_coeff `, :doc:`fix nvt +:doc:`, :doc:`fix langevin `, `pair_style srp +:doc:`, :doc:`fix mvv/dpd `. Default """"""" -is_charged = no +For the pair_coeff command, the default is is_charged = no. ---------- From bf6e0d59c9f5be5724cc4952a62c08658ae1934b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Jun 2024 19:18:49 -0400 Subject: [PATCH 297/332] fix bug in general triclinic dump refactor reported by @stanmoore1 --- src/dump_custom.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index dcd76f3cd1..abdc46c55a 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -325,13 +325,13 @@ void DumpCustom::init_style() pack_choice[n] = &DumpCustom::pack_z; else if (pack_choice[n] == &DumpCustom::pack_xu_triclinic_general) { if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_xu_triclinic; - else pack_choice[n] == &DumpCustom::pack_xu; + else pack_choice[n] = &DumpCustom::pack_xu; } else if (pack_choice[n] == &DumpCustom::pack_yu_triclinic_general) { if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_yu_triclinic; - else pack_choice[n] == &DumpCustom::pack_yu; + else pack_choice[n] = &DumpCustom::pack_yu; } else if (pack_choice[n] == &DumpCustom::pack_zu_triclinic_general) { if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_zu_triclinic; - else pack_choice[n] == &DumpCustom::pack_zu; + else pack_choice[n] = &DumpCustom::pack_zu; } else if (pack_choice[n] == &DumpCustom::pack_vx_triclinic_general) From b9a850d93f7f6ddd491065b8e3ff70fa6d01874a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:34:56 -0600 Subject: [PATCH 298/332] Add logic for GNU Make --- src/Depend.sh | 4 ++++ src/KOKKOS/Install.sh | 2 ++ 2 files changed, 6 insertions(+) diff --git a/src/Depend.sh b/src/Depend.sh index 3df1347e67..229c466cff 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -184,6 +184,10 @@ if (test $1 = "ML-PACE") then depend KOKKOS fi +if (test $1 = "ML-POD") then + depend KOKKOS +fi + if (test $1 = "ML-SNAP") then depend ML-IAP depend KOKKOS diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 75949c35d8..8149648f90 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -356,6 +356,8 @@ action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp action pair_multi_lucy_rx_kokkos.h pair_multi_lucy_rx.h action pair_pace_extrapolation_kokkos.cpp pair_pace_extrapolation.cpp action pair_pace_extrapolation_kokkos.h pair_pace_extrapolation.h +action pair_pod_kokkos.cpp pair_pod.cpp +action pair_pod_kokkos.h pair_pod.h action pair_pace_kokkos.cpp pair_pace.cpp action pair_pace_kokkos.h pair_pace.h action pair_reaxff_kokkos.cpp pair_reaxff.cpp From 63f61a41dc70bb68169075b26576d0ebd827e33a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:20:48 -0600 Subject: [PATCH 299/332] Update .gitignore for POD --- src/.gitignore | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index b145f81159..d9bdcd1358 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -109,6 +109,8 @@ /pair_pod.cpp /pair_pod.h +/eapod.cpp +/eapod.h /fitpod_command.cpp /fitpod_command.h /mlpod.cpp @@ -236,6 +238,14 @@ /compute_grid.h /compute_grid_local.cpp /compute_grid_local.h +/compute_pod_atom.cpp +/compute_pod_atom.h +/compute_pod_global.cpp +/compute_pod_global.h +/compute_pod_local.cpp +/compute_pod_local.h +/compute_podd_atom.cpp +/compute_podd_atom.h /compute_sna_atom.cpp /compute_sna_atom.h /compute_snad_atom.cpp From d5e5630cc5702f8e77ffb243c3841896cb4936c9 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:18:15 -0600 Subject: [PATCH 300/332] Comment out unused var --- src/ML-POD/pair_pod.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index bbcc62ef3a..3ddda4b6d1 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -2032,7 +2032,7 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) double *d3 = &bd[Ni*nl2]; // nl3 double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *cb2 = &cb[0]; // nl3 + //double *cb2 = &cb[0]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 From a88a22c36e941a409f6c5fd9965d7a114b576488 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:52:58 -0600 Subject: [PATCH 301/332] Small cleanup --- src/KOKKOS/pair_pod_kokkos.cpp | 1 - src/KOKKOS/pair_pod_kokkos.h | 3 --- 2 files changed, 4 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index f036ac2c57..c14eca6fd9 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -229,7 +229,6 @@ void PairPODKokkos::compute(int eflag_in, int vflag_in) x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); - //k_cutsq.template sync(); maxneigh = 0; if (host_flag) { diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index ab6cd3f827..136d01476b 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -44,7 +44,6 @@ class PairPODKokkos : public PairPOD { void init_style() override; double init_one(int, int) override; - //protected: int inum, maxneigh; int host_flag; @@ -54,8 +53,6 @@ class PairPODKokkos : public PairPOD { typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d d_ilist; typename AT::t_int_1d d_numneigh; -// typename AT::t_int_1d_randomread d_ilist; -// typename AT::t_int_1d_randomread d_numneigh; DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; From 667c6738556337f32915a3c90d8921abbb22efdf Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 17:55:28 -0600 Subject: [PATCH 302/332] Update docs --- doc/src/Commands_pair.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..4a6b6302db 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -246,7 +246,7 @@ OPT. * :doc:`pace (k) ` * :doc:`pace/extrapolation (k) ` * :doc:`pedone (o) ` - * :doc:`pod ` + * :doc:`pod (k) ` * :doc:`peri/eps ` * :doc:`peri/lps (o) ` * :doc:`peri/pmb (o) ` From a2fcec6aaa2d302fbf23de2470be1fd23f1f33b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Jun 2024 20:01:41 -0400 Subject: [PATCH 303/332] fix typos, spelling, incorrect markup, and correct and add more details for speedup note --- doc/src/pair_dpd_coul_slater_long.rst | 26 +++++++++++++++----------- 1 file changed, 15 insertions(+), 11 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 42fc435030..286fbe3338 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -37,7 +37,7 @@ Description Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics (DPD) following the exposition in :ref:`(Groot) -`. It also allows for the use of charged particles in the +`. It also allows for the use of charged particles in the model by adding a long-range Coulombic term to the DPD interactions. The short-range portion of the Coulombics is calculated by this pair style. The long-range Coulombics are computed by use of the @@ -55,8 +55,11 @@ the Coulomb potential, following the formulation in :ref:`(Melchor1) This pair style is effectively the combination of the :doc:`pair_style dpd ` and :doc:`pair_style coul/slater/long ` commands, but should be more - efficient (especially on GPUs) than using :doc:`pair_style hybrid - dpd coul/slater/long `. + efficient (especially on GPUs) than using :doc:`pair_style + hybrid/overlay dpd coul/slater/long `. That is + particularly true for the GPU package version of the pair style since + this version is compatible with computing neighbor lists on the GPU + instead of the CPU as is required for hybrid styles. In the charged DPD model, the force on bead I due to bead J is given as a sum of 4 terms: @@ -84,11 +87,11 @@ weighting factor that varies between 0 and 1. parameter in the pair_style command. :math:`r_{DPD}` is the pairwise cutoff for the first 3 DPD terms in -the formula as specified by {cutoff_DPD}. For the :math:`F^E` term, -pairwise interactions within the specified {cutoff_coul} distance are +the formula as specified by *cutoff_DPD*. For the :math:`F^E` term, +pairwise interactions within the specified *cutoff_coul* distance are computed directly; interactions beyond that distance are computed in -reciprocal space. {C} is the same Coulomb conversion factor used in -the Coulombic formulas decribed on the :doc:`pair_coul ` +reciprocal space. *C* is the same Coulomb conversion factor used in +the Coulombic formulas described on the :doc:`pair_coul ` doc page. The following parameters must be defined for each pair of atoms types @@ -101,10 +104,11 @@ commands: * :math:`\gamma` (force/velocity units) * is_charged (optional boolean, default = no) -The {is_charged} parameter is optional and can be specified as {yes} -or {no}. {Yes} should be used for interactions betwenn two types of -charged particles. {No} is the default and should be used for -interactions between two types of particleswhen one or both are uncharged. +The *is_charged* parameter is optional and can be specified as *yes* or +*no*. *Yes* should be used for interactions between two types of +charged particles. *No* is the default and should be used for +interactions between two types of particles when one or both are +uncharged. ---------- From e195f1759f3286b043e1fce52e083310fbac727d Mon Sep 17 00:00:00 2001 From: exapde Date: Mon, 24 Jun 2024 22:32:35 -0400 Subject: [PATCH 304/332] Remove unused parameters, change command name, and update documentation and examples.. --- doc/src/Commands_compute.rst | 4 +- doc/src/compute.rst | 4 +- doc/src/compute_pod_atom.rst | 28 +- doc/src/fitpod_command.rst | 4 +- doc/src/pair_pod.rst | 4 +- examples/PACKAGES/pod/Ta/Ta_coefficients.pod | 12 +- .../PACKAGES/pod/Ta/Ta_training_analysis.pod | 726 +++++++++--------- examples/PACKAGES/pod/Ta/in.pod.compute | 4 +- .../PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 | 119 +++ .../pod/Ta/log.24June24.pod.compute.g++.1 | 293 +++++++ src/KOKKOS/pair_pod_kokkos.cpp | 12 +- src/KOKKOS/pair_pod_kokkos.h | 6 +- src/ML-POD/compute_pod_atom.cpp | 2 +- src/ML-POD/compute_pod_global.cpp | 2 +- src/ML-POD/compute_pod_global.h | 2 +- src/ML-POD/compute_pod_local.cpp | 2 +- src/ML-POD/compute_pod_local.h | 2 +- src/ML-POD/compute_podd_atom.cpp | 2 +- src/ML-POD/eapod.cpp | 16 +- src/ML-POD/eapod.h | 4 +- src/ML-POD/fitpod_command.cpp | 10 +- src/ML-POD/fitpod_command.h | 2 +- src/ML-POD/pair_pod.cpp | 32 +- src/ML-POD/pair_pod.h | 12 +- 24 files changed, 858 insertions(+), 446 deletions(-) create mode 100644 examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 create mode 100644 examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index a291bea9cc..2e8f291c77 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -110,8 +110,8 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`plasticity/atom ` * :doc:`pod/atom ` * :doc:`podd/atom ` - * :doc:`pod/ldd ` - * :doc:`pod/gdd ` + * :doc:`pod/local ` + * :doc:`pod/global ` * :doc:`pressure ` * :doc:`pressure/alchemy ` * :doc:`pressure/uef ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 95f5a500e2..05181b9e7e 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -274,8 +274,8 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom * :doc:`pod/atom ` - POD descriptors for each atom * :doc:`podd/atom ` - derivative of POD descriptors for each atom -* :doc:`pod/ldd ` - local POD descriptors and their derivatives -* :doc:`pod/gdd ` - global POD descriptors and their derivatives +* :doc:`pod/local ` - local POD descriptors and their derivatives +* :doc:`pod/global ` - global POD descriptors and their derivatives * :doc:`pressure ` - total pressure and pressure tensor * :doc:`pressure/alchemy ` - mixed system total pressure and pressure tensor for :doc:`fix alchemy ` runs * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index 659e4733f3..84cd750981 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -1,7 +1,7 @@ .. index:: compute pod/atom .. index:: compute podd/atom -.. index:: compute pod/ldd -.. index:: compute pod/gdd +.. index:: compute pod/local +.. index:: compute pod/global compute pod/atom command ======================== @@ -9,10 +9,10 @@ compute pod/atom command compute podd/atom command ========================= -compute pod/ldd command +compute pod/local command ======================= -compute pod/gdd command +compute pod/global command ======================= Syntax @@ -22,8 +22,8 @@ Syntax compute ID group-ID pod/atom param.pod coefficients.pod compute ID group-ID podd/atom param.pod coefficients.pod - compute ID group-ID pod/ldd param.pod coefficients.pod - compute ID group-ID pod/gdd param.pod coefficients.pod + compute ID group-ID pod/local param.pod coefficients.pod + compute ID group-ID pod/global param.pod coefficients.pod * ID, group-ID are documented in :doc:`compute ` command * pod/atom = style name of this compute command @@ -37,12 +37,12 @@ Examples compute d all pod/atom Ta_param.pod compute dd all podd/atom Ta_param.pod - compute ldd all pod/ldd Ta_param.pod - compute gdd all podd/gdd Ta_param.pod + compute ldd all pod/local Ta_param.pod + compute gdd all podd/global Ta_param.pod compute d all pod/atom Ta_param.pod Ta_coefficients.pod compute dd all podd/atom Ta_param.pod Ta_coefficients.pod - compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod - compute gdd all podd/gdd Ta_param.pod Ta_coefficients.pod + compute ldd all pod/local Ta_param.pod Ta_coefficients.pod + compute gdd all podd/global Ta_param.pod Ta_coefficients.pod Description """"""""""" @@ -61,9 +61,9 @@ Compute *pod/atom* calculates the per-atom POD descriptors. Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions. -Compute *pod/ldd* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. +Compute *pod/local* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. -Compute *pod/gdd* calculates the global POD descriptors and their derivatives with respect to atom positions. +Compute *pod/global* calculates the global POD descriptors and their derivatives with respect to atom positions. Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod. @@ -78,11 +78,11 @@ and :math:`M` is the number of descriptors. Each column corresponds to a particu Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column corresponds to a particular derivative of a POD descriptor. -Compute *pod/ldd* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. +Compute *pod/local* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives of the per-atom descriptors with respect to atom positions. -Compute *pod/gdd* produces an 2D array of size :math:`(1 + 3N) \times (M)`. +Compute *pod/global* produces an 2D array of size :math:`(1 + 3N) \times (M)`. The first row contains the global descriptors, and the last 3N rows contain the derivatives of the global descriptors with respect to atom positions. diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 8dd0db5c9e..f7c92837c0 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -343,8 +343,8 @@ Related commands :doc:`pair_style pod `, :doc:`compute pod/atom `, :doc:`compute podd/atom `, -:doc:`compute pod/ldd `, -:doc:`compute pod/gdd ` +:doc:`compute pod/local `, +:doc:`compute pod/global ` Default """"""" diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index 276faa73f6..5adf0410f9 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -114,8 +114,8 @@ Related commands :doc:`fitpod `, :doc:`compute pod/atom `, :doc:`compute podd/atom `, -:doc:`compute pod/ldd `, -:doc:`compute pod/gdd ` +:doc:`compute pod/local `, +:doc:`compute pod/global ` Default """"""" diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index ee0681ef21..ab5e5fd43a 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,17 +1,17 @@ model_coefficients: 32 0 0 -4.45745 -29.40032 +29.40034 -13.69439 -0.32907 -0.14786 --1.35220 +-1.35221 -0.59315 --26.30410 --33.37232 -162.42475 +-26.30409 +-33.37233 +162.42473 144.67248 -149.50021 -1.78604 +1.78603 2.49026 -11.04768 -11.14333 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 2e7e64f95f..c1910e232d 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 1 64 1191.016129 -753.1698421 -754.220443 0.01641563886 7.402950217 8.398670477 0.1439759059 - 2 64 1191.016129 -752.7395784 -753.865255 0.0175886968 8.280515475 9.134430545 0.1607787445 - 3 64 1191.016129 -753.08785 -754.0221 0.01459765621 7.697535272 9.017261102 0.1420603193 - 4 64 1191.016129 -753.3517401 -754.279613 0.0144980134 7.132364745 8.381725092 0.1340575828 - 5 64 1191.016129 -752.7757043 -753.777209 0.01564851163 8.360253591 9.478314477 0.1513006244 - 6 64 1191.016129 -753.0381763 -754.048643 0.01578854277 7.591838765 8.465317938 0.1285134069 - 7 64 1191.016129 -753.3574797 -754.317603 0.01500192653 7.08201028 8.127690491 0.1223953178 - 8 64 1191.016129 -753.1004299 -753.969161 0.01357392286 7.903578164 9.425464952 0.1365521291 - 9 64 1191.016129 -753.1947122 -754.141988 0.01480118454 7.51662269 8.821346913 0.1457127117 + 1 64 1191.016129 -753.1698421 -754.220443 0.01641563835 7.40295037 8.398670477 0.1439758999 + 2 64 1191.016129 -752.7395784 -753.865255 0.01758869658 8.280515739 9.134430545 0.1607787343 + 3 64 1191.016129 -753.08785 -754.0221 0.01459765574 7.697535492 9.017261102 0.1420603113 + 4 64 1191.016129 -753.3517402 -754.279613 0.01449801277 7.132364917 8.381725092 0.1340575727 + 5 64 1191.016129 -752.7757043 -753.777209 0.01564851147 8.360253864 9.478314477 0.1513006151 + 6 64 1191.016129 -753.0381763 -754.048643 0.01578854208 7.591838888 8.465317938 0.1285134018 + 7 64 1191.016129 -753.3574797 -754.317603 0.01500192578 7.082010429 8.127690491 0.1223953112 + 8 64 1191.016129 -753.1004299 -753.969161 0.01357392266 7.903578432 9.425464952 0.1365521197 + 9 64 1191.016129 -753.1947122 -754.141988 0.01480118465 7.516622986 8.821346913 0.1457127007 # Displaced_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 10 54 988.0479474 -631.5404328 -631.019667 0.009643811173 15.64136863 16.625876 0.2725503795 - 11 54 988.0479474 -632.1993856 -631.719595 0.008885010996 14.51345044 15.58666626 0.2369927034 - 12 54 988.0479474 -631.7954038 -631.386255 0.007576830124 15.20757604 15.92378883 0.2310810815 - 13 54 988.0479474 -633.0131535 -632.575826 0.008098656542 13.46782396 14.55977162 0.2185066369 - 14 54 988.0479474 -630.6309513 -630.450212 0.003347023934 17.00218417 16.96340726 0.2580441716 - 15 54 988.0479474 -631.9637643 -631.669379 0.005451579603 15.32548018 16.05757315 0.2336752723 - 16 54 988.0479474 -632.6507521 -632.431277 0.004064354186 14.35795156 14.69810718 0.2158813047 - 17 54 988.0479474 -631.5521868 -630.960068 0.01096516281 14.75319252 15.99073148 0.2285673123 - 18 54 988.0479474 -624.854495 -623.378198 0.02733883315 23.58927715 24.67640432 0.3545479071 + 10 54 988.0479474 -631.5404329 -631.019667 0.009643812587 15.64136862 16.625876 0.2725503749 + 11 54 988.0479474 -632.1993857 -631.719595 0.008885012437 14.51345042 15.58666626 0.2369926956 + 12 54 988.0479474 -631.7954039 -631.386255 0.007576831115 15.20757603 15.92378883 0.2310810758 + 13 54 988.0479474 -633.0131535 -632.575826 0.00809865759 13.46782392 14.55977162 0.2185066317 + 14 54 988.0479474 -630.6309514 -630.450212 0.003347025529 17.00218411 16.96340726 0.2580441627 + 15 54 988.0479474 -631.9637644 -631.669379 0.00545158078 15.32548025 16.05757315 0.2336752679 + 16 54 988.0479474 -632.6507522 -632.431277 0.004064355464 14.35795151 14.69810718 0.2158812969 + 17 54 988.0479474 -631.5521869 -630.960068 0.0109651643 14.75319251 15.99073148 0.2285673047 + 18 54 988.0479474 -624.854495 -623.378198 0.02733883252 23.58927768 24.67640432 0.3545478911 # Displaced_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 19 48 889.0559462 -555.8989975 -555.899463 9.697613917e-06 6.387988926 6.084617063 0.0780590438 - 20 48 889.0559462 -555.8789297 -555.922478 0.000907256473 6.632232643 6.297071211 0.1040918577 - 21 48 889.0559462 -555.7628778 -555.800269 0.0007789837796 6.450578251 6.021098636 0.09471101722 - 22 48 889.0559462 -556.2253041 -556.196151 0.0006073562769 5.301350143 5.127955094 0.09123175475 - 23 48 889.0559462 -555.5406596 -555.488929 0.001077721139 7.195160678 7.050223459 0.08747135506 - 24 48 889.0559462 -556.0330633 -556.027926 0.0001070271085 6.00910365 5.611881174 0.08935441544 - 25 48 889.0559462 -555.9945281 -555.968399 0.0005443554061 6.212902154 5.979217189 0.08124426951 - 26 48 889.0559462 -555.9554151 -556.047132 0.001910769142 6.012019197 5.544452585 0.09545132441 - 27 48 889.0559462 -555.7366233 -555.747848 0.0002338484028 6.764939193 6.47892568 0.1011665161 + 19 48 889.0559462 -555.8989975 -555.899463 9.69792269e-06 6.387988875 6.084617063 0.07805905013 + 20 48 889.0559462 -555.8789297 -555.922478 0.000907256654 6.632232564 6.297071211 0.1040918647 + 21 48 889.0559462 -555.7628778 -555.800269 0.0007789836645 6.45057814 6.021098636 0.09471102034 + 22 48 889.0559462 -556.2253041 -556.196151 0.0006073561042 5.301350042 5.127955094 0.09123176401 + 23 48 889.0559462 -555.5406596 -555.488929 0.001077721414 7.195160551 7.050223459 0.08747135986 + 24 48 889.0559462 -556.0330633 -556.027926 0.0001070272218 6.009103539 5.611881174 0.08935441647 + 25 48 889.0559462 -555.9945281 -555.968399 0.0005443553218 6.212902066 5.979217189 0.081244274 + 26 48 889.0559462 -555.9554151 -556.047132 0.001910769529 6.012019145 5.544452585 0.09545132709 + 27 48 889.0559462 -555.7366233 -555.747848 0.0002338482448 6.764939057 6.47892568 0.1011665243 # Elastic_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 28 2 36.40799882 -23.68590704 -23.689367 0.00172998215 0.0005857469368 0.0006222748589 9.806537259e-06 - 29 2 36.47727251 -23.68481169 -23.689888 0.00253815748 0.0005821264538 0.0006166052222 8.79731916e-06 - 30 2 36.47184897 -23.68494784 -23.689996 0.002524079261 0.0008240616648 0.0008810425642 2.03742847e-05 - 31 2 36.62078348 -23.68225087 -23.690957 0.004353066251 9.422546454e-07 0 3.770200691e-07 - 32 2 36.71197042 -23.67989944 -23.690521 0.005310779897 0.0005669504778 0.0005982273815 8.158760457e-06 - 33 2 36.77593928 -23.67819051 -23.69038 0.006094744726 0.0005635032271 0.0005925723585 7.849373754e-06 - 34 2 36.36547558 -23.68676383 -23.689202 0.001219083907 0.0005885128317 0.0006279363025 1.053580552e-05 - 35 2 36.55974375 -23.68319963 -23.690482 0.003641183767 0.0008154648836 0.0008640138888 1.662920457e-05 - 36 2 36.46414346 -23.68507116 -23.689902 0.002415420446 0.0005812774046 0.0006152154094 9.669301885e-06 - 37 2 36.63368821 -23.6817672 -23.690563 0.004397900764 0.0005717456258 0.0006038725031 8.311567333e-06 - 38 2 36.45345189 -23.68547117 -23.690207 0.002367914685 0.001009744332 0.00107369735 2.610693761e-05 - 39 2 36.38484847 -23.68616091 -23.689285 0.001562044857 0.0008322058885 0.000890013483 1.991679731e-05 - 40 2 36.43347895 -23.68567207 -23.689768 0.00204796728 0.001012061034 0.001080249045 2.782864047e-05 - 41 2 36.50220719 -23.68411383 -23.68968 0.00278308616 0.0008199315614 0.0008680034562 1.637343483e-05 - 42 2 36.50719109 -23.68445604 -23.690074 0.002808981706 0.001296718436 0.001373818765 2.641479743e-05 - 43 2 36.28428565 -23.68777598 -23.688108 0.0001660088807 0.0005942219444 0.0006336134468 1.099939523e-05 - 44 2 36.3642236 -23.68663754 -23.689241 0.001301728023 0.0008329159622 0.0008880101351 1.87459351e-05 - 45 2 36.40397469 -23.68626116 -23.68952 0.001629420369 0.0008297070698 0.0008860011287 1.917842761e-05 - 46 2 36.15958616 -23.68901859 -23.686278 0.00137029292 0.0006010646615 0.0006406777661 1.138305668e-05 - 47 2 36.85012426 -23.6762264 -23.690097 0.006935298578 0.0007925625473 0.0008410160522 1.64399889e-05 - 48 2 36.76983294 -23.67871264 -23.690811 0.006049182364 0.0007984019485 0.0008500070588 1.765059232e-05 - 49 2 36.6630398 -23.68078335 -23.690266 0.004741323677 0.0009871892372 0.001044322747 2.331514603e-05 - 50 2 36.55357619 -23.68366573 -23.690597 0.003465633835 0.0009975988325 0.001050833003 2.173211018e-05 - 51 2 36.65271066 -23.68154759 -23.690673 0.00456270493 0.0005710871671 0.0006038907186 8.900573795e-06 - 52 2 36.56222224 -23.68337216 -23.690551 0.00358941935 0.0008144210937 0.0008590064028 1.523928998e-05 - 53 2 36.56679849 -23.68340668 -23.690693 0.003643158713 0.000813797429 0.0008590110593 1.595698281e-05 - 54 2 36.59811665 -23.6823077 -23.69021 0.003951152242 0.0008145831596 0.0008730051546 2.003359235e-05 - 55 2 36.34900278 -23.68697807 -23.688943 0.0009824647708 0.0008322110625 0.0008800306813 1.744870524e-05 - 56 2 36.74034826 -23.67898787 -23.690136 0.005574066952 0.0005652133001 0.000593996633 7.925878102e-06 - 57 2 36.23610366 -23.68828866 -23.687444 0.0004223290506 0.0008436278773 0.000903059245 2.177751294e-05 - 58 2 36.42259639 -23.68591698 -23.689801 0.001942008622 0.0008265155769 0.0008740011442 1.602155172e-05 - 59 2 36.58194 -23.68291534 -23.690408 0.003746329495 7.853116351e-07 0 2.932806602e-07 - 60 2 36.59950783 -23.68250113 -23.690362 0.003930433875 0.0005739954419 0.0006067503605 1.009250374e-05 - 61 2 37.02589653 -23.67131383 -23.688881 0.008783582645 0.0007776878272 0.0008250054545 1.619372939e-05 - 62 2 36.71189602 -23.67982686 -23.690515 0.005344069627 0.001390387168 0.001475779794 3.436613116e-05 - 63 2 36.78962367 -23.67814275 -23.690551 0.006204124217 0.0005637977549 0.0005996599036 1.001095758e-05 - 64 2 36.42642467 -23.68541088 -23.689487 0.002038057993 0.0005844344045 0.0006194384554 9.105178537e-06 - 65 2 36.4423543 -23.68559418 -23.68986 0.002132908676 0.000826668219 0.0008860124153 2.074533258e-05 - 66 2 36.39164409 -23.68624726 -23.689288 0.001520372299 0.001312283721 0.001396479144 2.724122645e-05 - 67 2 36.83059874 -23.67704953 -23.690457 0.006703737144 0.0005605067943 0.0005939831647 8.903854927e-06 - 68 2 36.8936692 -23.67527599 -23.689792 0.007258003031 0.0007876582358 0.0008340587509 1.727027859e-05 - 69 2 36.88495742 -23.67562381 -23.690006 0.007191094674 0.0005570824135 0.0005897694465 9.526351529e-06 - 70 2 36.7928657 -23.67798232 -23.690571 0.006294341914 0.0005623157724 0.0005939781141 8.388723761e-06 - 71 2 36.50844234 -23.6845524 -23.690213 0.002830300583 0.001007417857 0.001084315452 3.139012416e-05 - 72 2 36.74419477 -23.67922697 -23.690617 0.005695016183 0.0005656413793 0.0006024682564 9.800558521e-06 - 73 2 36.49448266 -23.68420852 -23.689761 0.002776240031 0.0008225588855 0.0008790688255 2.057348452e-05 - 74 2 36.83933705 -23.67673911 -23.69027 0.006765443122 6.519844753e-07 0 1.932645328e-07 - 75 2 36.5709148 -23.68309624 -23.690599 0.003751378456 0.0005763054745 0.0006137752031 9.64053194e-06 - 76 2 36.67683082 -23.68088394 -23.69061 0.004863030895 8.763722154e-07 0 3.577227735e-07 - 77 2 36.66115635 -23.68104805 -23.690603 0.004777473243 0.0008071491026 0.0008590331775 1.853779451e-05 - 78 2 36.25583797 -23.68810086 -23.687908 9.643140297e-05 0.0008433322083 0.0009010105438 2.010525639e-05 - 79 2 36.69315685 -23.68027964 -23.690688 0.005204179188 0.0008040458508 0.0008470064935 1.442630309e-05 - 80 2 36.46769977 -23.68522986 -23.689988 0.002379072105 0.000582797643 0.0006194465272 9.763877991e-06 - 81 2 36.44434113 -23.68541392 -23.689613 0.002099538974 0.0008243238024 0.0008740732235 1.862099134e-05 - 82 2 36.57453003 -23.68327227 -23.690678 0.003702863932 0.0005762034705 0.0006123757017 9.833686395e-06 - 83 2 36.54218785 -23.68361157 -23.69017 0.003279215982 0.0008176791024 0.0008750051428 1.921467334e-05 - 84 2 36.26350252 -23.68802292 -23.687892 6.545959421e-05 0.001032253375 0.001112070142 3.258468693e-05 - 85 2 36.49725495 -23.68460293 -23.690132 0.002764534796 0.0008196684205 0.000868018433 1.737365961e-05 - 86 2 36.66468316 -23.68110857 -23.690843 0.004867214562 0.0005702307401 0.0006081134763 9.414220354e-06 - 87 2 36.69098146 -23.68038294 -23.690598 0.005107529765 0.001139059341 0.001217674833 2.065664244e-05 - 88 2 36.7498524 -23.67919254 -23.690656 0.005731732304 0.0005658199142 0.0006024765556 1.01282457e-05 - 89 2 36.72620595 -23.67950047 -23.690254 0.005376762673 0.000982228163 0.001043496047 2.500732503e-05 - 90 2 36.7046344 -23.68037755 -23.690694 0.005158225462 0.0005678245814 0.0006010740387 9.481624858e-06 - 91 2 36.53215524 -23.68371939 -23.690097 0.003188802837 0.0008183268207 0.0008730234819 1.936710725e-05 - 92 2 36.28988463 -23.68778953 -23.688402 0.0003062337034 0.0005932101291 0.000632180354 1.068318332e-05 - 93 2 36.330155 -23.68704981 -23.688669 0.0008095960722 0.001023514966 0.001092474256 2.815195471e-05 - 94 2 36.65451876 -23.68118381 -23.690538 0.00467709413 0.0008073441424 0.0008610145179 1.797964329e-05 - 95 2 36.46623662 -23.68497164 -23.689722 0.002375181304 0.0005838510952 0.0006251287867 1.162407204e-05 - 96 2 36.73431174 -23.67954699 -23.690581 0.005517005697 6.747207817e-07 0 2.132659505e-07 - 97 2 36.34544239 -23.68680631 -23.688755 0.0009743458736 0.0005885973273 0.0006251143895 1.022234547e-05 - 98 2 36.9736935 -23.67299367 -23.689312 0.008159163152 0.0007819742462 0.0008290597083 1.760694069e-05 - 99 2 36.24487417 -23.68822174 -23.687388 0.0004168683363 0.001036416473 0.001120237475 3.421810799e-05 - 100 2 36.57555586 -23.68319244 -23.690664 0.003735779425 0.0005756998981 0.0006109402589 8.460885338e-06 - 101 2 36.94151938 -23.67402837 -23.68941 0.007690816419 0.0005547944902 0.0005883553348 9.667605439e-06 - 102 2 36.45547212 -23.68530561 -23.690035 0.002364693363 0.0008249402476 0.0008810062429 1.906781732e-05 - 103 2 36.88496132 -23.67563423 -23.690015 0.007190382809 0.0007901725196 0.0008450195264 1.940915728e-05 - 104 2 36.76103389 -23.67899294 -23.690752 0.005879530275 0.0005653529749 0.0005996415596 9.06138085e-06 - 105 2 36.45404349 -23.68506744 -23.689825 0.002378780018 0.000825185441 0.0008800215906 1.852267125e-05 - 106 2 36.74654739 -23.67929574 -23.690562 0.005633127695 0.0008017631076 0.0008560011682 1.842443213e-05 - 107 2 36.74084732 -23.67927675 -23.690622 0.005672626855 0.0007986783073 0.0008390017878 1.383930463e-05 - 108 2 36.33025646 -23.68714468 -23.688764 0.0008096599911 0.0008354959986 0.0008910185183 1.950545086e-05 - 109 2 36.44122368 -23.68556667 -23.690011 0.00222216729 0.0005839138323 0.0006194287691 9.095263314e-06 - 110 2 36.25348342 -23.68799518 -23.687696 0.0001495913818 0.001029561916 0.001087589996 2.368346966e-05 - 111 2 36.69693588 -23.68052902 -23.691019 0.005244991181 0.0008045111687 0.0008540035129 1.660792232e-05 - 112 2 36.3425194 -23.68713615 -23.689025 0.0009444245728 6.048393361e-07 0 2.3918647e-07 - 113 2 36.51656499 -23.68385666 -23.689952 0.003047670036 6.637963373e-07 0 2.603475876e-07 - 114 2 36.71447816 -23.68006157 -23.69061 0.005274216636 0.0008035446127 0.0008580011655 1.851139758e-05 - 115 2 36.62519495 -23.68220128 -23.690595 0.004196860813 0.0008113491549 0.0008680069124 1.944419944e-05 - 116 2 36.80154127 -23.67766382 -23.690231 0.006283591172 0.0005612910418 0.0005925892338 9.23512219e-06 - 117 2 36.77742539 -23.67845523 -23.690469 0.006006885092 0.0007980880242 0.0008500294113 1.880028262e-05 - 118 2 36.50183296 -23.68462479 -23.690482 0.002928604643 0.0008206653143 0.0008740102974 1.862862485e-05 - 119 2 36.93568763 -23.67391526 -23.689613 0.007848868449 0.0007836859569 0.0008320192305 1.723468517e-05 - 120 2 36.23289183 -23.68838681 -23.687426 0.0004804044944 0.001032041794 0.00109577735 2.600453986e-05 - 121 2 36.44295904 -23.68519521 -23.689562 0.002183395559 0.0005844757151 0.0006265237426 1.128889677e-05 - 122 2 36.59751671 -23.68271637 -23.6904 0.003841815909 3.610825148e-07 0 1.466586793e-07 - 123 2 36.76766724 -23.67885647 -23.690561 0.005852265419 0.0005645533899 0.0005982273815 8.625051768e-06 - 124 2 37.00025894 -23.67207453 -23.689107 0.0085162343 0.0007781106619 0.0008180073349 1.390580378e-05 - 125 2 36.58722353 -23.68265657 -23.690145 0.003744216713 0.000815913767 0.0008740766557 2.136045634e-05 - 126 2 36.79405605 -23.67803714 -23.690482 0.006222430739 0.000563070202 0.0005939983165 8.853542565e-06 - 127 2 36.45320348 -23.68530353 -23.689864 0.002280236753 0.0008267100983 0.0008860124153 2.061923928e-05 + 28 2 36.40799882 -23.68590704 -23.689367 0.001729981765 0.0005857469375 0.0006222748589 9.806537327e-06 + 29 2 36.47727251 -23.68481169 -23.689888 0.00253815708 0.0005821264542 0.0006166052222 8.797319207e-06 + 30 2 36.47184897 -23.68494784 -23.689996 0.002524078869 0.0008240616654 0.0008810425642 2.037428468e-05 + 31 2 36.62078348 -23.68225087 -23.690957 0.004353065844 9.422546395e-07 0 3.770200667e-07 + 32 2 36.71197042 -23.67989944 -23.690521 0.005310779451 0.000566950477 0.0005982273815 8.158760804e-06 + 33 2 36.77593928 -23.67819051 -23.69038 0.00609474427 0.0005635032259 0.0005925723585 7.849374173e-06 + 34 2 36.36547558 -23.68676383 -23.689202 0.001219083545 0.0005885128327 0.0006279363025 1.053580541e-05 + 35 2 36.55974375 -23.68319963 -23.690482 0.003641183354 0.000815464884 0.0008640138888 1.662920456e-05 + 36 2 36.46414346 -23.68507116 -23.689902 0.002415420054 0.0005812774047 0.0006152154094 9.669302107e-06 + 37 2 36.63368821 -23.6817672 -23.690563 0.004397900334 0.0005717456253 0.0006038725031 8.311567538e-06 + 38 2 36.45345189 -23.68547117 -23.690207 0.002367914312 0.001009744333 0.00107369735 2.610693709e-05 + 39 2 36.38484847 -23.68616091 -23.689285 0.001562044483 0.0008322058899 0.000890013483 1.991679691e-05 + 40 2 36.43347895 -23.68567207 -23.689768 0.002047966899 0.001012061035 0.001080249045 2.782864008e-05 + 41 2 36.50220719 -23.68411383 -23.68968 0.002783085738 0.0008199315614 0.0008680034562 1.637343483e-05 + 42 2 36.50719109 -23.68445604 -23.690074 0.002808981302 0.001296718439 0.001373818765 2.64147971e-05 + 43 2 36.28428565 -23.68777598 -23.688108 0.0001660085343 0.000594221946 0.0006336134468 1.099939509e-05 + 44 2 36.3642236 -23.68663754 -23.689241 0.001301727662 0.0008329159633 0.0008880101351 1.874593476e-05 + 45 2 36.40397469 -23.68626116 -23.68952 0.001629419996 0.0008297070704 0.0008860011287 1.917842744e-05 + 46 2 36.15958616 -23.68901859 -23.686278 0.001370293226 0.0006010646632 0.0006406777661 1.138305654e-05 + 47 2 36.85012426 -23.6762264 -23.690097 0.006935298115 0.0007925625457 0.0008410160522 1.643998947e-05 + 48 2 36.76983294 -23.67871264 -23.690811 0.006049181932 0.0007984019479 0.0008500070588 1.765059262e-05 + 49 2 36.6630398 -23.68078335 -23.690266 0.004741323226 0.0009871892379 0.001044322747 2.331514572e-05 + 50 2 36.55357619 -23.68366573 -23.690597 0.003465633435 0.0009975988347 0.001050833003 2.173210926e-05 + 51 2 36.65271066 -23.68154759 -23.690673 0.004562704504 0.0005710871669 0.0006038907186 8.900574077e-06 + 52 2 36.56222224 -23.68337216 -23.690551 0.003589418943 0.0008144210952 0.0008590064028 1.523928952e-05 + 53 2 36.56679849 -23.68340668 -23.690693 0.003643158311 0.0008137974304 0.0008590110593 1.595698248e-05 + 54 2 36.59811665 -23.6823077 -23.69021 0.003951151804 0.0008145831598 0.0008730051546 2.003359235e-05 + 55 2 36.34900278 -23.68697807 -23.688943 0.0009824644101 0.0008322110648 0.0008800306813 1.744870469e-05 + 56 2 36.74034826 -23.67898787 -23.690136 0.005574066484 0.0005652132989 0.000593996633 7.92587851e-06 + 57 2 36.23610366 -23.68828866 -23.687444 0.0004223293819 0.0008436278789 0.000903059245 2.177751265e-05 + 58 2 36.42259639 -23.68591698 -23.689801 0.001942008249 0.0008265155784 0.0008740011442 1.602155127e-05 + 59 2 36.58194 -23.68291534 -23.690408 0.003746329075 7.853116414e-07 0 2.932806621e-07 + 60 2 36.59950783 -23.68250113 -23.690362 0.003930433448 0.0005739954417 0.0006067503605 1.009250412e-05 + 61 2 37.02589653 -23.67131384 -23.688881 0.008783582181 0.0007776878254 0.0008250054545 1.619373008e-05 + 62 2 36.71189602 -23.67982686 -23.690515 0.005344069182 0.001390387166 0.001475779794 3.436613175e-05 + 63 2 36.78962367 -23.67814275 -23.690551 0.006204123773 0.0005637977551 0.0005996599036 1.001095778e-05 + 64 2 36.42642467 -23.68541088 -23.689487 0.002038057601 0.0005844344049 0.0006194384554 9.105178613e-06 + 65 2 36.4423543 -23.68559418 -23.68986 0.002132908295 0.0008266682194 0.0008860124153 2.074533254e-05 + 66 2 36.39164409 -23.68624726 -23.689288 0.001520371922 0.001312283722 0.001396479144 2.724122629e-05 + 67 2 36.83059874 -23.67704953 -23.690457 0.006703736699 0.0005605067938 0.0005939831647 8.903855256e-06 + 68 2 36.8936692 -23.67527599 -23.689792 0.007258002565 0.000787658236 0.0008340587509 1.727027889e-05 + 69 2 36.88495742 -23.67562381 -23.690006 0.007191094218 0.0005570824127 0.0005897694465 9.526352044e-06 + 70 2 36.7928657 -23.67798232 -23.690571 0.00629434147 0.0005623157716 0.0005939781141 8.388724073e-06 + 71 2 36.50844234 -23.6845524 -23.690213 0.002830300186 0.001007417856 0.001084315452 3.13901245e-05 + 72 2 36.74419477 -23.67922697 -23.690617 0.005695015742 0.0005656413796 0.0006024682564 9.800558604e-06 + 73 2 36.49448266 -23.68420852 -23.689761 0.002776239615 0.0008225588858 0.0008790688255 2.057348461e-05 + 74 2 36.83933705 -23.67673911 -23.69027 0.006765442668 6.51984476e-07 0 1.932645324e-07 + 75 2 36.5709148 -23.68309624 -23.690599 0.003751378046 0.0005763054751 0.0006137752031 9.640531893e-06 + 76 2 36.67683082 -23.68088394 -23.69061 0.004863030461 8.763722169e-07 0 3.577227741e-07 + 77 2 36.66115635 -23.68104805 -23.690603 0.004777472809 0.0008071491031 0.0008590331775 1.853779451e-05 + 78 2 36.25583797 -23.68810086 -23.687908 9.643173451e-05 0.0008433322094 0.0009010105438 2.010525612e-05 + 79 2 36.69315685 -23.68027964 -23.690688 0.005204178753 0.0008040458508 0.0008470064935 1.442630316e-05 + 80 2 36.46769977 -23.68522986 -23.689988 0.002379071717 0.0005827976437 0.0006194465272 9.763878015e-06 + 81 2 36.44434113 -23.68541392 -23.689613 0.00209953858 0.0008243238033 0.0008740732235 1.862099135e-05 + 82 2 36.57453003 -23.68327227 -23.690678 0.003702863528 0.0005762034709 0.0006123757017 9.833686501e-06 + 83 2 36.54218785 -23.68361157 -23.69017 0.003279215566 0.0008176791029 0.0008750051428 1.921467316e-05 + 84 2 36.26350252 -23.68802292 -23.687892 6.545993121e-05 0.001032253376 0.001112070142 3.258468659e-05 + 85 2 36.49725495 -23.68460293 -23.690132 0.002764534398 0.0008196684225 0.000868018433 1.73736591e-05 + 86 2 36.66468316 -23.68110857 -23.690843 0.004867214139 0.0005702307406 0.0006081134763 9.414220345e-06 + 87 2 36.69098146 -23.68038294 -23.690598 0.005107529327 0.001139059342 0.001217674833 2.06566425e-05 + 88 2 36.7498524 -23.67919254 -23.690656 0.005731731866 0.0005658199144 0.0006024765556 1.012824587e-05 + 89 2 36.72620595 -23.67950048 -23.690254 0.005376762214 0.0009822281627 0.001043496047 2.500732518e-05 + 90 2 36.7046344 -23.68037755 -23.690694 0.00515822503 0.0005678245812 0.0006010740387 9.481625137e-06 + 91 2 36.53215524 -23.6837194 -23.690097 0.00318880242 0.0008183268201 0.0008730234819 1.936710758e-05 + 92 2 36.28988463 -23.68778953 -23.688402 0.000306233365 0.0005932101303 0.000632180354 1.068318322e-05 + 93 2 36.330155 -23.68704981 -23.688669 0.0008095957127 0.001023514967 0.001092474256 2.815195409e-05 + 94 2 36.65451876 -23.68118381 -23.690538 0.004677093696 0.0008073441427 0.0008610145179 1.797964322e-05 + 95 2 36.46623662 -23.68497164 -23.689722 0.002375180903 0.0005838510966 0.0006251287867 1.162407198e-05 + 96 2 36.73431174 -23.67954699 -23.690581 0.005517005254 6.747207861e-07 0 2.132659501e-07 + 97 2 36.34544239 -23.68680631 -23.688755 0.0009743455055 0.0005885973278 0.0006251143895 1.022234556e-05 + 98 2 36.9736935 -23.67299367 -23.689312 0.008159162687 0.0007819742447 0.0008290597083 1.76069415e-05 + 99 2 36.24487417 -23.68822174 -23.687388 0.0004168686754 0.001036416473 0.001120237475 3.421810783e-05 + 100 2 36.57555586 -23.68319244 -23.690664 0.003735779019 0.0005756998982 0.0006109402589 8.460885317e-06 + 101 2 36.94151938 -23.67402837 -23.68941 0.00769081595 0.0005547944898 0.0005883553348 9.667605875e-06 + 102 2 36.45547212 -23.68530561 -23.690035 0.002364692981 0.0008249402484 0.0008810062429 1.906781709e-05 + 103 2 36.88496132 -23.67563424 -23.690015 0.007190382353 0.000790172518 0.0008450195264 1.940915801e-05 + 104 2 36.76103389 -23.67899294 -23.690752 0.005879529841 0.0005653529749 0.0005996415596 9.061380987e-06 + 105 2 36.45404349 -23.68506744 -23.689825 0.002378779626 0.0008251854421 0.0008800215906 1.852267093e-05 + 106 2 36.74654739 -23.67929575 -23.690562 0.005633127253 0.000801763107 0.0008560011682 1.842443236e-05 + 107 2 36.74084732 -23.67927675 -23.690622 0.005672626415 0.0007986783077 0.0008390017878 1.383930455e-05 + 108 2 36.33025646 -23.68714468 -23.688764 0.0008096596348 0.0008354959994 0.0008910185183 1.950545073e-05 + 109 2 36.44122368 -23.68556667 -23.690011 0.002222166915 0.0005839138329 0.0006194287691 9.095263256e-06 + 110 2 36.25348342 -23.68799518 -23.687696 0.0001495917205 0.001029561919 0.001087589996 2.368346819e-05 + 111 2 36.69693588 -23.68052902 -23.691019 0.005244990763 0.0008045111684 0.0008540035129 1.660792245e-05 + 112 2 36.3425194 -23.68713615 -23.689025 0.0009444242204 6.048393422e-07 0 2.391864739e-07 + 113 2 36.51656499 -23.68385666 -23.689952 0.003047669619 6.637963301e-07 0 2.603475835e-07 + 114 2 36.71447816 -23.68006157 -23.69061 0.005274216197 0.0008035446124 0.0008580011655 1.851139775e-05 + 115 2 36.62519495 -23.68220128 -23.690595 0.004196860391 0.0008113491541 0.0008680069124 1.944419979e-05 + 116 2 36.80154127 -23.67766382 -23.690231 0.006283590712 0.0005612910408 0.0005925892338 9.235122707e-06 + 117 2 36.77742539 -23.67845523 -23.690469 0.006006884644 0.0007980880228 0.0008500294113 1.88002833e-05 + 118 2 36.50183296 -23.68462479 -23.690482 0.002928604258 0.0008206653147 0.0008740102974 1.862862483e-05 + 119 2 36.93568763 -23.67391526 -23.689613 0.007848867984 0.0007836859568 0.0008320192305 1.723468539e-05 + 120 2 36.23289183 -23.68838681 -23.687426 0.0004804048231 0.001032041797 0.00109577735 2.600453853e-05 + 121 2 36.44295904 -23.68519521 -23.689562 0.002183395162 0.0005844757167 0.0006265237426 1.128889659e-05 + 122 2 36.59751671 -23.68271637 -23.6904 0.003841815485 3.610825174e-07 0 1.4665868e-07 + 123 2 36.76766724 -23.67885647 -23.690561 0.005852264977 0.0005645533896 0.0005982273815 8.625051998e-06 + 124 2 37.00025894 -23.67207453 -23.689107 0.008516233835 0.0007781106616 0.0008180073349 1.390580399e-05 + 125 2 36.58722353 -23.68265657 -23.690145 0.00374421628 0.0008159137665 0.0008740766557 2.136045675e-05 + 126 2 36.79405605 -23.67803714 -23.690482 0.006222430293 0.0005630702013 0.0005939983165 8.85354297e-06 + 127 2 36.45320348 -23.68530353 -23.689864 0.002280236365 0.0008267100988 0.0008860124153 2.061923922e-05 # Elastic_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 128 4 74.14589882 -46.45131085 -46.437936 0.003343712064 0.0008256457199 0.001265949446 0.0001479290109 - 129 4 74.26852111 -46.45483689 -46.438504 0.004083223321 0.0008748834584 0.001492549497 0.00016699606 - 130 4 74.05957274 -46.44875622 -46.436378 0.00309455541 0.0005424812049 0.000810592376 0.000101580849 - 131 4 74.30647158 -46.45520792 -46.441551 0.003414228955 0.001024641091 0.001283675193 8.610019891e-05 - 132 4 73.40902276 -46.4265266 -46.416957 0.002392400689 0.0008639838485 0.001186145859 9.385947194e-05 - 133 4 74.1804881 -46.45258342 -46.440495 0.003022105394 0.0008837693943 0.001212440514 7.547051692e-05 - 134 4 74.17596744 -46.45191353 -46.437972 0.003485383709 0.001290912736 0.002358226452 0.0002715207183 - 135 4 74.73528136 -46.46363987 -46.44586 0.004444968013 0.001259032114 0.002033949852 0.0002223899696 - 136 4 74.0787509 -46.44925413 -46.435744 0.003377531744 0.0009337469879 0.001690849491 0.0002527014982 - 137 4 74.24609528 -46.45412062 -46.438209 0.003977905975 0.0008183472842 0.001160049999 8.303210772e-05 - 138 4 73.73005434 -46.43863378 -46.42629 0.003085943763 0.0005398665621 0.0005297018029 9.43376107e-06 - 139 4 74.33993289 -46.45634184 -46.443301 0.003260210396 0.001019667937 0.001818421568 0.0002031713802 - 140 4 74.20715045 -46.45310823 -46.439002 0.003526558315 0.001120917957 0.001416973535 8.385488569e-05 - 141 4 73.89686848 -46.44426829 -46.432438 0.002957573131 0.001055104762 0.001010469198 5.761635625e-05 - 142 4 73.27773838 -46.42097353 -46.412654 0.002079881801 0.001288759221 0.001801959766 0.0001651013788 - 143 4 74.40027968 -46.45756841 -46.443231 0.003584352368 0.0008139751101 0.001691590967 0.0002012572463 - 144 4 73.86123747 -46.44349423 -46.431513 0.002995307252 0.001345866464 0.001680544852 8.973223822e-05 - 145 4 73.96908649 -46.4465827 -46.435608 0.002743675188 0.0008335711718 0.0009593039143 3.003883792e-05 - 146 4 74.18717232 -46.45311791 -46.437689 0.003857228555 0.0008866863321 0.001217708504 0.0001038986017 - 147 4 73.76897316 -46.43964365 -46.428447 0.002799162257 0.0009977338733 0.002060081552 0.0002905770408 - 148 4 73.9161373 -46.44497446 -46.432255 0.003179865915 0.0006398887731 0.0006274201144 6.119156508e-05 - 149 4 74.36502962 -46.45637695 -46.442315 0.003515487012 0.001024758301 0.002424436842 0.0003681838005 - 150 4 74.11860796 -46.45104156 -46.436613 0.003607140247 0.000542307836 0.0005321240457 4.066199531e-05 - 151 4 73.86741001 -46.44297516 -46.430825 0.003037539169 0.0009095491758 0.001399987143 0.0001307851069 - 152 4 73.94132612 -46.44533403 -46.43312 0.003053508236 0.0005400988731 0.0007272771136 5.413030856e-05 - 153 4 73.9811119 -46.4471904 -46.434347 0.003210848973 0.000834112345 0.001284451634 0.0001304096064 - 154 4 73.82698041 -46.441812 -46.430573 0.002809749911 0.0008428066761 0.001315746176 0.0001159814784 - 155 4 74.70690467 -46.4633092 -46.445665 0.004411050685 0.001032736606 0.00180789159 0.0002150497821 - 156 4 74.08446722 -46.44922009 -46.435898 0.003330523233 0.0008301152485 0.001869300939 0.0002469789816 - 157 4 74.25274774 -46.45452028 -46.442107 0.003103319562 0.0006221717143 0.0006020930161 2.151287814e-05 - 158 4 74.05043726 -46.44881316 -46.434432 0.003595289873 0.000935394397 0.001092982159 7.589095174e-05 - 159 4 74.16653794 -46.45216047 -46.436308 0.003963116556 0.001165997584 0.001839150891 0.0002017849391 - 160 4 73.62293094 -46.43471139 -46.423938 0.00269334756 0.0009282950983 0.001463463016 0.000180643305 - 161 4 73.74948122 -46.43915588 -46.428115 0.00276021901 0.0006455156692 0.0008584497656 7.55521751e-05 - 162 4 73.70731572 -46.4377108 -46.4269 0.00270269938 0.001146432653 0.001845719914 0.0002177014499 - 163 4 73.59054722 -46.43424498 -46.421142 0.003275744005 0.001070285109 0.001309150106 6.310128542e-05 - 164 4 73.85798892 -46.44313986 -46.432233 0.002726715584 0.0007704427761 0.0007253109678 2.47763448e-05 - 165 4 73.86179419 -46.44300648 -46.429408 0.003399621185 0.0008334574138 0.001068327665 6.682328259e-05 - 166 4 74.58468636 -46.46113881 -46.445145 0.003998453263 0.0009654561972 0.001776038288 0.0002133574022 - 167 4 74.02247797 -46.44776714 -46.435868 0.002974783975 0.001172308374 0.002376074704 0.0003537233153 - 168 4 74.20501804 -46.45335725 -46.439663 0.003423563321 0.0005357336262 0.001119403413 0.0001057860993 - 169 4 73.72492498 -46.43827692 -46.428287 0.002497480771 0.001199172385 0.001277000392 3.442241856e-05 - 170 4 73.62492908 -46.43462391 -46.424584 0.002509977081 0.0006543042661 0.0008032957114 4.113075704e-05 - 171 4 73.28647 -46.42133993 -46.413045 0.002073733489 0.001025290729 0.001248322074 5.004200944e-05 - 172 4 74.01119894 -46.44792434 -46.436994 0.002732585037 0.0009408904164 0.001331939188 0.0001513955488 - 173 4 74.45838911 -46.45890245 -46.443604 0.003824612748 0.0008652238227 0.001177046303 0.0001036876526 - 174 4 74.29439096 -46.45481655 -46.439718 0.003774638482 7.937740399e-07 0 2.16900802e-07 - 175 4 74.12581885 -46.45104079 -46.435527 0.003878446585 0.001033999496 0.0009338393866 5.850822543e-05 - 176 4 73.97170625 -46.44716581 -46.434787 0.003094702303 0.00105143136 0.00117329195 5.017476805e-05 - 177 4 74.0799757 -46.44974299 -46.434929 0.003703496372 0.001176626744 0.001349491756 5.454634809e-05 - 178 4 73.74433679 -46.43886251 -46.426499 0.003090876469 0.001072266937 0.001248937949 5.553435395e-05 - 179 4 74.14770713 -46.45110145 -46.437025 0.003519112167 0.0007601930077 0.000938418883 6.871857612e-05 - 180 4 73.80957625 -46.44091488 -46.428937 0.002994471113 0.001060607494 0.001286352984 7.276223993e-05 - 181 4 74.32407369 -46.45577946 -46.442516 0.003315865034 0.0006130126817 0.00094855469 0.0001237589649 - 182 4 73.84764949 -46.44267435 -46.428736 0.003484587227 0.000911405196 0.001424321593 0.0001319990894 - 183 4 73.97111028 -46.44621408 -46.433359 0.003213770377 0.00105498357 0.001276381604 6.679362612e-05 - 184 4 74.25298337 -46.45429983 -46.438799 0.003875208164 0.0007658805245 0.0008186940821 3.523360152e-05 - 185 4 74.36513571 -46.45635746 -46.441993 0.003591114471 0.0008209062573 0.001887735151 0.0002392272527 - 186 4 74.14572274 -46.45131062 -46.439033 0.003069404535 0.0007583547558 0.000821568013 4.304381652e-05 - 187 4 74.11964094 -46.45043541 -46.436967 0.003367102439 0.0009904275431 0.001482323514 0.0001528507361 - 188 4 73.76706483 -46.43970043 -46.427245 0.003113857402 0.001008693124 0.001293885621 8.257977307e-05 - 189 4 74.21830016 -46.45309069 -46.438046 0.003761173369 0.001163548634 0.001627288542 0.0001286952372 - 190 4 73.51075683 -46.43047579 -46.420083 0.002598196459 0.001334826238 0.002395244873 0.0003392003522 - 191 4 74.62704502 -46.46197961 -46.445247 0.004183151952 0.0008490346507 0.001219330964 8.984636471e-05 - 192 4 74.54172989 -46.46048301 -46.446044 0.003609752103 0.0008018137324 0.001305329077 0.0001126246145 - 193 4 74.05152275 -46.4491333 -46.434472 0.003665325337 0.0008288482379 0.0008323340675 5.797426489e-05 - 194 4 74.415732 -46.45806325 -46.44458 0.003370811458 0.0006130005473 0.0009744208536 6.665442457e-05 - 195 4 74.3298536 -46.45570744 -46.441776 0.003482860813 0.001025864999 0.001339231869 0.0001026437708 - 196 4 74.14951222 -46.4511049 -46.436389 0.003678974033 0.001177516538 0.001786741168 0.0001566147241 - 197 4 74.58621137 -46.46129862 -46.446416 0.003720654265 0.0006013411559 0.0006588778339 4.718502347e-05 - 198 4 74.93791818 -46.4668018 -46.449806 0.00424894961 0.001116402695 0.002135055034 0.0002754986993 - 199 4 73.6789527 -46.43686768 -46.427189 0.002419668886 0.0009202462999 0.001050788276 3.832146962e-05 - 200 4 73.72666848 -46.43838466 -46.427857 0.002631914643 0.0009165990157 0.001487666629 0.0001502215332 - 201 4 74.38554824 -46.45730744 -46.44004 0.004316859326 0.0006147078153 0.000757202747 3.9155243e-05 - 202 4 74.09024992 -46.45025082 -46.437214 0.003259205151 0.0008231129726 0.001505586265 0.0001621804725 - 203 4 73.60013606 -46.43396701 -46.422628 0.002834751687 0.0008553071824 0.001601713458 0.0002337321148 - 204 4 74.47827164 -46.45874769 -46.443535 0.003803173496 0.001150644797 0.001590304373 0.0001312331731 - 205 4 74.22558703 -46.45321801 -46.439922 0.00332400241 0.001030412841 0.001530493385 0.0001208769704 - 206 4 74.15291432 -46.45141844 -46.437675 0.003435860488 0.001323882079 0.002440246094 0.0003515236126 - 207 4 74.50981896 -46.45987915 -46.445558 0.003580288446 0.0008016584542 0.00113392416 9.087919987e-05 - 208 4 74.19814905 -46.45309789 -46.439106 0.003497972745 0.001159709423 0.001830731002 0.0002004464566 - 209 4 74.51720313 -46.45968457 -46.443073 0.004152893273 0.0005327789702 0.0005766870902 1.911194502e-05 - 210 4 74.29924604 -46.45529068 -46.4397 0.003897669276 0.0008203203263 0.001204174406 8.707932795e-05 - 211 4 74.09425795 -46.45003681 -46.436374 0.003415702448 0.0008937040833 0.001461656594 0.0001906816264 - 212 4 73.73717548 -46.43887502 -46.426557 0.003079504434 0.0008473433128 0.001359624213 0.0001078467221 - 213 4 73.99983876 -46.44675076 -46.434009 0.003185439127 0.0009993980133 0.001391131194 0.000126864755 - 214 4 74.07916779 -46.4492147 -46.436262 0.003238174472 0.0012911874 0.002503347159 0.0002946038612 - 215 4 73.94744484 -46.44611875 -46.434505 0.00290343674 0.0009930847568 0.001041637173 1.445603912e-05 - 216 4 74.2021224 -46.45267242 -46.438768 0.003476106066 0.0009790326203 0.001098285027 5.900682531e-05 - 217 4 74.20389194 -46.45287405 -46.440254 0.003155011558 0.000544022295 0.0006069892915 4.917760279e-05 - 218 4 73.66782167 -46.43682196 -46.42286 0.003490490768 0.0005521691626 0.0007365242698 6.657586229e-05 - 219 4 73.46349993 -46.42843317 -46.418078 0.002588793565 0.001215695581 0.002028412187 0.0002117690018 - 220 4 74.30307454 -46.4550988 -46.440513 0.003646449145 0.0008205758242 0.001158189967 0.0001100363351 - 221 4 73.21819832 -46.41838059 -46.409824 0.002139146493 0.000869266422 0.001759573812 0.0002125030798 - 222 4 74.35772636 -46.45658501 -46.440329 0.004064003571 0.0006179175895 0.0009534044263 8.737056687e-05 - 223 4 74.17615527 -46.45177345 -46.43773 0.003510863227 0.0007631782432 0.000926180328 6.446678544e-05 - 224 4 73.43860935 -46.42775851 -46.416525 0.002808376504 0.0006623120602 0.0007573664899 4.251238593e-05 - 225 4 74.31356506 -46.45553467 -46.440293 0.003810417423 0.0008201865047 0.0007725386722 1.244768931e-05 - 226 4 74.25452523 -46.45450407 -46.43839 0.004028516496 0.0006244313724 0.0005612022808 1.898089464e-05 - 227 4 74.27331932 -46.45546024 -46.438916 0.004136061164 0.0008098610529 0.001650878554 0.0001889274542 + 128 4 74.14589882 -46.45131085 -46.437936 0.003343711499 0.0008256456522 0.001265949446 0.0001479290162 + 129 4 74.26852111 -46.45483689 -46.438504 0.00408322283 0.0008748833702 0.001492549497 0.0001669960806 + 130 4 74.05957274 -46.44875622 -46.436378 0.00309455485 0.0005424811735 0.000810592376 0.0001015808542 + 131 4 74.30647158 -46.45520791 -46.441551 0.003414228451 0.001024641 0.001283675193 8.610021967e-05 + 132 4 73.40902276 -46.4265266 -46.416957 0.002392400067 0.0008639837782 0.001186145859 9.385948781e-05 + 133 4 74.1804881 -46.45258342 -46.440495 0.003022104862 0.0008837693055 0.001212440514 7.54705377e-05 + 134 4 74.17596744 -46.45191353 -46.437972 0.00348538317 0.001290912634 0.002358226452 0.0002715207448 + 135 4 74.73528136 -46.46363987 -46.44586 0.004444967559 0.001259032014 0.002033949852 0.0002223899959 + 136 4 74.0787509 -46.44925412 -46.435744 0.003377531217 0.0009337469328 0.001690849491 0.0002527015084 + 137 4 74.24609528 -46.45412062 -46.438209 0.003977905441 0.0008183472184 0.001160049999 8.303212282e-05 + 138 4 73.73005434 -46.43863377 -46.42629 0.003085943173 0.0005398665308 0.0005297018029 9.433755819e-06 + 139 4 74.33993289 -46.45634184 -46.443301 0.003260209859 0.001019667847 0.001818421568 0.0002031714008 + 140 4 74.20715045 -46.45310823 -46.439002 0.003526557791 0.001120917878 0.001416973535 8.385490094e-05 + 141 4 73.89686848 -46.44426829 -46.432438 0.002957572572 0.001055104669 0.001010469198 5.761635655e-05 + 142 4 73.27773838 -46.42097352 -46.412654 0.002079881174 0.001288759108 0.001801959766 0.0001651013922 + 143 4 74.40027968 -46.45756841 -46.443231 0.003584351835 0.0008139750432 0.001691590967 0.0002012572515 + 144 4 73.86123747 -46.44349423 -46.431513 0.002995306686 0.00134586635 0.001680544852 8.973225319e-05 + 145 4 73.96908649 -46.4465827 -46.435608 0.002743674619 0.0008335711035 0.0009593039143 3.003885348e-05 + 146 4 74.18717232 -46.45311791 -46.437689 0.003857228017 0.0008866862425 0.001217708504 0.0001038986229 + 147 4 73.76897316 -46.43964365 -46.428447 0.002799161691 0.0009977338004 0.002060081552 0.0002905770514 + 148 4 73.9161373 -46.44497446 -46.432255 0.003179865353 0.0006398887096 0.0006274201144 6.119155431e-05 + 149 4 74.36502962 -46.45637695 -46.442315 0.003515486518 0.001024758209 0.002424436842 0.0003681838217 + 150 4 74.11860796 -46.45104156 -46.436613 0.003607139707 0.000542307804 0.0005321240457 4.066198978e-05 + 151 4 73.86741001 -46.44297515 -46.430825 0.003037538607 0.0009095490857 0.001399987143 0.000130785128 + 152 4 73.94132612 -46.44533403 -46.43312 0.003053507676 0.0005400988424 0.0007272771136 5.413031343e-05 + 153 4 73.9811119 -46.44719039 -46.434347 0.003210848405 0.0008341122771 0.001284451634 0.0001304096221 + 154 4 73.82698041 -46.441812 -46.430573 0.002809749316 0.0008428066075 0.001315746176 0.0001159814943 + 155 4 74.70690467 -46.4633092 -46.445665 0.004411050207 0.001032736499 0.00180789159 0.0002150498129 + 156 4 74.08446722 -46.44922009 -46.435898 0.003330522688 0.0008301151804 0.001869300939 0.0002469789922 + 157 4 74.25274774 -46.45452028 -46.442107 0.003103319043 0.0006221716513 0.0006020930161 2.151286804e-05 + 158 4 74.05043726 -46.44881316 -46.434432 0.003595289303 0.0009353943426 0.001092982159 7.589096221e-05 + 159 4 74.16653794 -46.45216046 -46.436308 0.003963116012 0.001165997488 0.001839150891 0.0002017849653 + 160 4 73.62293094 -46.43471139 -46.423938 0.002693346975 0.0009282950076 0.001463463016 0.0001806433153 + 161 4 73.74948122 -46.43915587 -46.428115 0.002760218433 0.000645515606 0.0008584497656 7.555218569e-05 + 162 4 73.70731572 -46.4377108 -46.4269 0.002702698795 0.001146432571 0.001845719914 0.0002177014657 + 163 4 73.59054722 -46.43424497 -46.421142 0.003275743402 0.001070285015 0.001309150106 6.310130391e-05 + 164 4 73.85798892 -46.44313986 -46.432233 0.002726715023 0.000770442732 0.0007253109678 2.477634456e-05 + 165 4 73.86179419 -46.44300648 -46.429408 0.003399620631 0.000833457346 0.001068327665 6.682329804e-05 + 166 4 74.58468636 -46.46113881 -46.445145 0.003998452755 0.0009654561253 0.001776038288 0.0002133574173 + 167 4 74.02247797 -46.44776713 -46.435868 0.002974783408 0.001172308278 0.002376074704 0.0003537233362 + 168 4 74.20501804 -46.45335725 -46.439663 0.003423562793 0.0005357335948 0.001119403413 0.0001057861048 + 169 4 73.72492498 -46.43827692 -46.428287 0.00249748019 0.001199172287 0.001277000392 3.442241395e-05 + 170 4 73.62492908 -46.43462391 -46.424584 0.002509976491 0.0006543042024 0.0008032957114 4.113076772e-05 + 171 4 73.28647 -46.42133993 -46.413045 0.002073732867 0.001025290654 0.001248322074 5.004201967e-05 + 172 4 74.01119894 -46.44792434 -46.436994 0.002732584481 0.0009408903639 0.001331939188 0.0001513955587 + 173 4 74.45838911 -46.45890245 -46.443604 0.003824612242 0.0008652237342 0.001177046303 0.0001036876632 + 174 4 74.29439096 -46.45481655 -46.439718 0.003774637959 7.937739607e-07 0 2.16900779e-07 + 175 4 74.12581885 -46.45104078 -46.435527 0.003878446058 0.001033999404 0.0009338393866 5.850821011e-05 + 176 4 73.97170625 -46.44716581 -46.434787 0.003094701764 0.001051431266 0.00117329195 5.01747675e-05 + 177 4 74.0799757 -46.44974298 -46.434929 0.003703495842 0.001176626647 0.001349491756 5.454636617e-05 + 178 4 73.74433679 -46.4388625 -46.426499 0.003090875895 0.001072266841 0.001248937949 5.553437534e-05 + 179 4 74.14770713 -46.45110145 -46.437025 0.003519111637 0.0007601929639 0.000938418883 6.871857646e-05 + 180 4 73.80957625 -46.44091488 -46.428937 0.002994470545 0.001060607401 0.001286352984 7.2762261e-05 + 181 4 74.32407369 -46.45577946 -46.442516 0.003315864517 0.0006130126198 0.00094855469 0.0001237589752 + 182 4 73.84764949 -46.44267435 -46.428736 0.003484586658 0.0009114051058 0.001424321593 0.0001319991106 + 183 4 73.97111028 -46.44621408 -46.433359 0.003213769843 0.001054983475 0.001276381604 6.67936474e-05 + 184 4 74.25298337 -46.45429983 -46.438799 0.003875207653 0.0007658804804 0.0008186940821 3.523360132e-05 + 185 4 74.36513571 -46.45635746 -46.441993 0.003591113969 0.0008209061886 0.001887735151 0.0002392272687 + 186 4 74.14572274 -46.45131062 -46.439033 0.003069403991 0.0007583547125 0.000821568013 4.304382184e-05 + 187 4 74.11964094 -46.45043541 -46.436967 0.003367101873 0.0009904274689 0.001482323514 0.0001528507492 + 188 4 73.76706483 -46.43970043 -46.427245 0.003113856835 0.001008693047 0.001293885621 8.257978381e-05 + 189 4 74.21830016 -46.45309069 -46.438046 0.003761172827 0.00116354854 0.001627288542 0.0001286952583 + 190 4 73.51075683 -46.43047578 -46.420083 0.00259819585 0.001334826131 0.002395244873 0.0003392003683 + 191 4 74.62704502 -46.46197961 -46.445247 0.004183151461 0.0008490345633 0.001219330964 8.984638543e-05 + 192 4 74.54172989 -46.46048301 -46.446044 0.003609751612 0.0008018136666 0.001305329077 0.0001126246298 + 193 4 74.05152275 -46.4491333 -46.434472 0.003665324806 0.0008288481706 0.0008323340675 5.797426995e-05 + 194 4 74.415732 -46.45806324 -46.44458 0.003370810956 0.0006130004847 0.0009744208536 6.665443495e-05 + 195 4 74.3298536 -46.45570744 -46.441776 0.003482860273 0.001025864906 0.001339231869 0.0001026437813 + 196 4 74.14951222 -46.45110489 -46.436389 0.003678973505 0.00117751644 0.001786741168 0.0001566147507 + 197 4 74.58621137 -46.46129862 -46.446416 0.003720653765 0.0006013410942 0.0006588778339 4.718503395e-05 + 198 4 74.93791818 -46.4668018 -46.449806 0.00424894914 0.001116402603 0.002135055034 0.0002754987197 + 199 4 73.6789527 -46.43686767 -46.427189 0.002419668309 0.0009202462101 0.001050788276 3.832148023e-05 + 200 4 73.72666848 -46.43838466 -46.427857 0.002631914057 0.000916598926 0.001487666629 0.0001502215435 + 201 4 74.38554824 -46.45730744 -46.44004 0.004316858848 0.0006147077527 0.000757202747 3.915525299e-05 + 202 4 74.09024992 -46.45025082 -46.437214 0.003259204623 0.000823112906 0.001505586265 0.0001621804833 + 203 4 73.60013606 -46.433967 -46.422628 0.002834751082 0.0008553071125 0.001601713458 0.000233732131 + 204 4 74.47827164 -46.45874769 -46.443535 0.00380317303 0.001150644704 0.001590304373 0.0001312331936 + 205 4 74.22558703 -46.45321801 -46.439922 0.003324001852 0.001030412749 0.001530493385 0.0001208769886 + 206 4 74.15291432 -46.45141844 -46.437675 0.003435859942 0.001323881965 0.002440246094 0.000351523644 + 207 4 74.50981896 -46.45987915 -46.445558 0.003580287949 0.0008016583891 0.00113392416 9.087921501e-05 + 208 4 74.19814905 -46.45309789 -46.439106 0.003497972207 0.001159709328 0.001830731002 0.0002004464824 + 209 4 74.51720313 -46.45968457 -46.443073 0.004152892794 0.0005327789399 0.0005766870902 1.911195046e-05 + 210 4 74.29924604 -46.45529068 -46.4397 0.003897668752 0.0008203202583 0.001204174406 8.707934353e-05 + 211 4 74.09425795 -46.45003681 -46.436374 0.003415701915 0.0008937039936 0.001461656594 0.0001906816478 + 212 4 73.73717548 -46.43887502 -46.426557 0.003079503833 0.0008473432438 0.001359624213 0.0001078467328 + 213 4 73.99983876 -46.44675075 -46.434009 0.00318543858 0.0009993979373 0.001391131194 0.000126864771 + 214 4 74.07916779 -46.4492147 -46.436262 0.003238173905 0.0012911873 0.002503347159 0.0002946038716 + 215 4 73.94744484 -46.44611874 -46.434505 0.0029034362 0.0009930846846 0.001041637173 1.44560542e-05 + 216 4 74.2021224 -46.45267242 -46.438768 0.003476105557 0.0009790325482 0.001098285027 5.900684038e-05 + 217 4 74.20389194 -46.45287404 -46.440254 0.003155011025 0.0005440222637 0.0006069892915 4.917760806e-05 + 218 4 73.66782167 -46.43682196 -46.42286 0.003490490208 0.0005521691303 0.0007365242698 6.657586723e-05 + 219 4 73.46349993 -46.42843317 -46.418078 0.002588792975 0.001215695483 0.002028412187 0.0002117690174 + 220 4 74.30307454 -46.45509879 -46.440513 0.003646448628 0.0008205757569 0.001158189967 0.000110036346 + 221 4 73.21819832 -46.41838058 -46.409824 0.002139145869 0.000869266353 0.001759573812 0.0002125030952 + 222 4 74.35772636 -46.45658501 -46.440329 0.004064003047 0.0006179175264 0.0009534044263 8.737057714e-05 + 223 4 74.17615527 -46.45177345 -46.43773 0.003510862689 0.0007631781991 0.000926180328 6.446679043e-05 + 224 4 73.43860935 -46.4277585 -46.416525 0.002808375906 0.0006623119965 0.0007573664899 4.251239635e-05 + 225 4 74.31356506 -46.45553467 -46.440293 0.003810416894 0.0008201864367 0.0007725386722 1.244767351e-05 + 226 4 74.25452523 -46.45450406 -46.43839 0.004028515986 0.000624431309 0.0005612022808 1.898088401e-05 + 227 4 74.27331932 -46.45546024 -46.438916 0.004136060657 0.0008098609869 0.001650878554 0.0001889274693 # GSF_110.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 228 24 828.0362386 -278.841059 -279.068761 0.009487584525 2.72614833 1.756353161 0.06344242408 - 229 24 828.0362386 -280.0438878 -279.784296 0.01081632666 1.025836721 0.9057668891 0.03431923951 - 230 24 828.0362386 -280.1389453 -279.901657 0.009887012289 0.3820871277 0.001565946359 0.02063932785 - 231 24 828.0362386 -279.7578636 -279.584238 0.007234401488 1.64648385 1.035572248 0.0631725447 - 232 24 828.0362386 -280.0438906 -279.784283 0.01081698239 1.025825727 0.9056396189 0.03433378444 - 233 24 828.0362386 -279.2779929 -279.302158 0.001006878324 2.597392679 1.771965137 0.07498220005 - 234 24 828.0362386 -279.7119341 -279.55564 0.006512253793 2.085996291 1.405626506 0.06414554104 - 235 24 828.0362386 -279.1342145 -279.246939 0.0046968562 1.71457265 0.4813964151 0.09091187564 - 236 24 828.0362386 -279.2779974 -279.302157 0.001006648695 2.597391427 1.771953347 0.07498197786 - 237 24 828.0362386 -279.1342234 -279.246935 0.004696314982 1.714140478 0.4809484798 0.09087970171 - 238 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173916 0.01060549839 0.02057247804 - 239 24 828.0362386 -279.7581378 -279.584237 0.007245867803 1.645952076 1.035836121 0.06318595996 - 240 24 828.0362386 -278.9562357 -279.124427 0.007007970806 2.699607312 1.809545887 0.07438805388 - 241 24 828.0362386 -279.4052861 -279.379366 0.001080005822 1.874556379 0.8982692706 0.08646597374 - 242 24 828.0362386 -279.4051598 -279.37937 0.001074576375 1.874858015 0.898081355 0.08649972049 - 243 24 828.0362386 -278.9562335 -279.124427 0.007008064278 2.69960878 1.809523374 0.07438948099 - 244 24 828.0362386 -280.1389453 -279.901657 0.009887012288 0.3820871302 0.001570374478 0.02063719036 - 245 24 828.0362386 -280.0482206 -279.79264 0.01064919009 0.9069086412 0.8392614852 0.03243660465 - 246 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173892 0.01060243293 0.02057250605 - 247 24 828.0362386 -279.0366629 -279.206496 0.007076380652 1.638514504 0.005326518563 0.08048169608 - 248 24 828.0362386 -279.7119391 -279.55564 0.006512462147 2.085987982 1.4056319 0.06414587415 - 249 24 828.0362386 -280.0482407 -279.79264 0.0106500307 0.9067923341 0.8392625708 0.03242814737 + 228 24 828.0362386 -278.8410589 -279.068761 0.009487586046 2.726148177 1.756353161 0.06344241374 + 229 24 828.0362386 -280.0438878 -279.784296 0.01081632552 1.025836691 0.9057668891 0.03431923408 + 230 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.3820870056 0.001565946359 0.02063932212 + 231 24 828.0362386 -279.7578636 -279.584238 0.007234400289 1.646483877 1.035572248 0.06317254006 + 232 24 828.0362386 -280.0438905 -279.784283 0.01081698125 1.025825697 0.9056396189 0.03433377902 + 233 24 828.0362386 -279.2779929 -279.302158 0.001006879708 2.597392642 1.771965137 0.07498219236 + 234 24 828.0362386 -279.7119341 -279.55564 0.006512252548 2.085996302 1.405626506 0.06414553539 + 235 24 828.0362386 -279.1342144 -279.246939 0.004696857796 1.7145726 0.4813964151 0.09091186796 + 236 24 828.0362386 -279.2779974 -279.302157 0.001006650079 2.59739139 1.771953347 0.07498197018 + 237 24 828.0362386 -279.1342234 -279.246935 0.004696316576 1.714140427 0.4809484798 0.09087969403 + 238 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172699 0.01060549839 0.0205724723 + 239 24 828.0362386 -279.7581378 -279.584237 0.007245866604 1.645952103 1.035836121 0.06318595533 + 240 24 828.0362386 -278.9562357 -279.124427 0.007007972259 2.699607205 1.809545887 0.07438804482 + 241 24 828.0362386 -279.4052861 -279.379366 0.00108000439 1.874556392 0.8982692706 0.08646596743 + 242 24 828.0362386 -279.4051598 -279.37937 0.001074574944 1.874858028 0.898081355 0.08649971418 + 243 24 828.0362386 -278.9562334 -279.124427 0.007008065732 2.699608673 1.809523374 0.07438947193 + 244 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.382087008 0.001570374478 0.02063718463 + 245 24 828.0362386 -280.0482205 -279.79264 0.01064918897 0.9069086057 0.8392614852 0.03243659951 + 246 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172675 0.01060243293 0.02057250032 + 247 24 828.0362386 -279.0366628 -279.206496 0.007076382361 1.638514407 0.005326518563 0.08048168704 + 248 24 828.0362386 -279.7119391 -279.55564 0.006512460902 2.085987992 1.4056319 0.06414586851 + 249 24 828.0362386 -280.0482407 -279.79264 0.01065002958 0.9067922986 0.8392625708 0.03242814224 # GSF_112.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 250 30 1075.650827 -344.9605862 -345.175835 0.007174959837 2.758670887 1.057395322 0.1516335514 - 251 30 1075.650827 -346.7372372 -346.361714 0.01251743884 1.674795443 1.220284939 0.09596890025 - 252 30 1075.650827 -346.1686185 -345.795524 0.0124364846 2.551456269 2.112860875 0.10755288 - 253 30 1075.650827 -344.7305027 -345.164602 0.01446997792 3.364761799 1.765832199 0.1653996186 - 254 30 1075.650827 -346.8954513 -346.593523 0.01006427501 1.339499116 0.01148867129 0.08728300098 - 255 30 1075.650827 -346.7069529 -346.396186 0.01035889573 1.846653973 0.9954683928 0.0997929511 - 256 30 1075.650827 -344.9126927 -345.319406 0.01355711079 3.783666896 1.772040852 0.183536504 - 257 30 1075.650827 -345.4584504 -345.594794 0.004544785997 3.694055476 1.516014157 0.1747792949 - 258 30 1075.650827 -346.1486771 -345.98566 0.005433902737 2.934925448 1.406252265 0.1397537989 - 259 30 1075.650827 -345.5181007 -345.383994 0.004470222189 2.558293533 0.963574308 0.1353120364 - 260 30 1075.650827 -346.895074 -346.582564 0.0104170008 1.340303189 0.0126740587 0.08735504366 - 261 30 1075.650827 -345.1232455 -345.452139 0.01096311785 4.843836486 2.787719406 0.1587318223 - 262 30 1075.650827 -346.8954616 -346.593523 0.01006462081 1.339471698 0.01148834 0.08728175903 - 263 30 1075.650827 -345.3878123 -345.281949 0.00352877514 3.043883494 1.873142686 0.1266226476 - 264 30 1075.650827 -346.0211337 -345.928661 0.003082421722 3.704012513 2.100874472 0.1385926707 - 265 30 1075.650827 -344.4666474 -345.111657 0.021500321 5.06094108 3.358068319 0.1556709809 - 266 30 1075.650827 -346.7313839 -346.367123 0.01214203028 1.743704873 1.335797131 0.09640035849 - 267 30 1075.650827 -346.8950084 -346.582565 0.01041477963 1.340257775 0.01254743735 0.08735401526 - 268 30 1075.650827 -344.3283906 -344.91356 0.01950564676 4.516603813 3.441834403 0.1385132972 - 269 30 1075.650827 -346.2085632 -345.836703 0.01239534037 2.265804505 1.608769148 0.1081261351 - 270 30 1075.650827 -344.700705 -344.984307 0.00945340055 3.625655523 2.542628782 0.1276641401 - 271 30 1075.650827 -346.7005544 -346.393931 0.01022078085 2.065166533 1.211680725 0.1018842139 + 250 30 1075.650827 -344.9605863 -345.175835 0.007174958242 2.758670703 1.057395322 0.1516335449 + 251 30 1075.650827 -346.7372372 -346.361714 0.01251744041 1.674795336 1.220284939 0.09596889278 + 252 30 1075.650827 -346.1686186 -345.795524 0.0124364868 2.551456187 2.112860875 0.1075528655 + 253 30 1075.650827 -344.7305027 -345.164602 0.01446997708 3.364761651 1.765832199 0.1653996104 + 254 30 1075.650827 -346.8954513 -346.593523 0.01006427628 1.339499001 0.01148867129 0.08728299447 + 255 30 1075.650827 -346.7069529 -346.396186 0.01035889705 1.846653887 0.9954683928 0.09979294451 + 256 30 1075.650827 -344.9126927 -345.319406 0.01355711006 3.783666815 1.772040852 0.1835364962 + 257 30 1075.650827 -345.4584504 -345.594794 0.004544785139 3.694055398 1.516014157 0.1747792869 + 258 30 1075.650827 -346.1486771 -345.98566 0.005433903845 2.934925394 1.406252265 0.1397537934 + 259 30 1075.650827 -345.5181007 -345.383994 0.00447022439 2.558293398 0.963574308 0.1353120293 + 260 30 1075.650827 -346.8950741 -346.582564 0.01041700207 1.340303074 0.0126740587 0.08735503715 + 261 30 1075.650827 -345.1232455 -345.452139 0.01096311715 4.843836394 2.787719406 0.158731815 + 262 30 1075.650827 -346.8954617 -346.593523 0.01006462208 1.339471584 0.01148834 0.08728175252 + 263 30 1075.650827 -345.3878123 -345.281949 0.003528777779 3.04388336 1.873142686 0.1266226401 + 264 30 1075.650827 -346.0211337 -345.928661 0.003082422836 3.704012447 2.100874472 0.1385926656 + 265 30 1075.650827 -344.4666474 -345.111657 0.0215003205 5.060940978 3.358068319 0.1556709723 + 266 30 1075.650827 -346.731384 -346.367123 0.01214203185 1.743704774 1.335797131 0.0964003512 + 267 30 1075.650827 -346.8950084 -346.582565 0.0104147809 1.34025766 0.01254743735 0.08735400875 + 268 30 1075.650827 -344.3283906 -344.91356 0.01950564575 4.516603649 3.441834403 0.1385132929 + 269 30 1075.650827 -346.2085633 -345.836703 0.01239534254 2.265804409 1.608769148 0.108126121 + 270 30 1075.650827 -344.700705 -344.984307 0.009453398382 3.625655349 2.542628782 0.1276641348 + 271 30 1075.650827 -346.7005545 -346.393931 0.01022078221 2.065166442 1.211680725 0.1018842071 # Liquid.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840494819 33.67286931 31.39853886 0.5196524452 - 273 100 2002.996789 -1100.916702 -1099.673012 0.01243690338 34.89744975 32.03167218 0.5697884714 - 274 100 2002.996789 -1125.248108 -1121.31506 0.0393304842 23.10428082 20.81076453 0.4236223838 + 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840495195 33.67286942 31.39853886 0.5196524511 + 273 100 2002.996789 -1100.916702 -1099.673012 0.01243689799 34.89745034 32.03167218 0.569788481 + 274 100 2002.996789 -1125.248108 -1121.31506 0.03933048075 23.1042808 20.81076453 0.4236223924 # Surface.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 275 24 828.0362197 -280.1388649 -279.911828 0.009459871579 0.3833166854 0.002753093533 0.02099588504 - 276 48 1756.536679 -551.9765069 -555.359452 0.07047802342 5.695770456 0.003020630398 0.1710474837 - 277 40 1394.433693 -457.8965908 -459.216162 0.03298928103 6.476050258 5.0461364 0.1141155334 - 278 40 1394.433693 -459.4317425 -461.144076 0.04280833672 2.948762274 0.005582740008 0.1122771175 - 279 24 828.0362197 -279.9357878 -279.635146 0.01252674305 2.282528657 1.288799837 0.04892859515 - 280 30 1075.65076 -346.8954518 -346.592525 0.01009755978 1.339498644 0.008446203407 0.08713648041 - 281 30 1075.65076 -345.7511061 -345.744506 0.0002200020602 4.894457811 3.124961367 0.1246204548 + 275 24 828.0362197 -280.1388649 -279.911828 0.009459870394 0.3833165637 0.002753093533 0.0209958793 + 276 48 1756.536679 -551.9765065 -555.359452 0.07047803038 5.695770431 0.003020630398 0.1710474815 + 277 40 1394.433693 -457.8965908 -459.216162 0.03298927919 6.47605009 5.0461364 0.1141155284 + 278 40 1394.433693 -459.4317427 -461.144076 0.04280833158 2.948762022 0.005582740008 0.1122771088 + 279 24 828.0362197 -279.9357878 -279.635146 0.01252674323 2.282528363 1.288799837 0.0489285834 + 280 30 1075.65076 -346.8954518 -346.592525 0.01009756105 1.339498529 0.008446203407 0.08713647389 + 281 30 1075.65076 -345.7511061 -345.744506 0.0002200037964 4.894457614 3.124961367 0.1246204459 # Volume_A15.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 282 8 300.763 -66.50302875 -66.990732 0.06096290654 2.070805005e-14 0 3.631153386e-15 - 283 8 97.336 -72.7500097 -72.957807 0.0259746619 1.511672159e-13 0 2.34376219e-14 - 284 8 140.608 -94.15533159 -94.145745 0.001198324285 4.305382145e-14 0 7.202015931e-15 - 285 8 148.877 -94.40707976 -94.554682 0.01845027963 6.136765249e-14 0 9.639893091e-15 - 286 8 103.823 -79.45083183 -79.438363 0.001558603801 1.609809698e-13 0 2.60299852e-14 - 287 8 287.496 -69.43914663 -69.627817 0.02358379567 1.679738342e-14 0 2.405958061e-15 - 288 8 226.981 -83.07759075 -82.604907 0.05908546842 1.915338855e-14 0 3.19969428e-15 - 289 8 64 14.38834338 14.89048 0.06276707694 2.845182834e-13 0 4.143528619e-14 - 290 8 157.464 -94.12106502 -94.367599 0.03081674698 5.687176521e-14 0 8.093288733e-15 - 291 8 195.112 -89.39236137 -89.248227 0.01801679589 1.96773723e-14 0 2.981507011e-15 - 292 8 205.379 -87.50415026 -87.211997 0.03651915708 1.790014153e-14 0 2.869444878e-15 - 293 8 166.375 -93.42125042 -93.66897 0.03096494702 3.451919285e-14 0 5.078779068e-15 - 294 8 68.921 -8.019333013 -7.989166 0.00377087664 3.170493305e-13 0 5.512970871e-14 - 295 8 216 -85.39060669 -84.982834 0.05097158636 1.480632601e-14 0 2.551713885e-15 - 296 8 175.616 -92.37850184 -92.536373 0.0197338953 4.210923433e-14 0 7.366403503e-15 - 297 8 74.088 -26.52314908 -26.77612 0.03162136555 2.834024822e-13 0 4.449131336e-14 - 298 8 250.047 -77.95455872 -77.544107 0.05130646502 1.025536434e-14 0 1.6376226e-15 - 299 8 238.328 -80.59031989 -80.114217 0.05951286173 2.062607247e-14 0 3.232026083e-15 - 300 8 79.507 -41.81723351 -42.143041 0.04072593647 1.873388141e-13 0 3.220411762e-14 - 301 8 185.193 -91.02736747 -91.040671 0.001662941488 2.121249823e-14 0 3.546388897e-15 - 302 8 110.592 -84.779921 -84.499231 0.0350862494 6.310661738e-14 0 1.028675525e-14 - 303 8 328.509 -60.69292471 -61.825173 0.1415310366 2.084564541e-14 0 3.412598138e-15 - 304 8 125 -91.53133046 -91.156873 0.04680718267 4.773938494e-14 0 7.628169861e-15 - 305 8 85.184 -54.31160005 -54.658744 0.04339299433 2.310159953e-13 0 3.878047002e-14 - 306 8 274.625 -72.3485476 -72.277255 0.008911575333 4.228157489e-15 0 7.178394468e-16 - 307 8 262.144 -75.1975391 -74.923334 0.03427563809 6.697991002e-15 0 1.186384096e-15 - 308 8 91.125 -64.47776052 -64.798066 0.04003818449 1.200414571e-13 0 2.078500884e-14 - 309 8 132.651 -93.23477035 -93.048342 0.02330354336 5.474054227e-14 0 9.286802922e-15 - 310 8 314.432 -63.57553771 -64.38702 0.1014352867 4.52512488e-15 0 7.37955468e-16 - 311 8 117.649 -88.79067691 -88.352871 0.05472573815 7.294269496e-14 0 1.208396102e-14 + 282 8 300.763 -66.50302875 -66.990732 0.06096290674 1.941277332e-14 0 3.37325783e-15 + 283 8 97.336 -72.75000964 -72.957807 0.0259746695 1.351006698e-13 0 2.177344384e-14 + 284 8 140.608 -94.15533163 -94.145745 0.001198328985 4.044529328e-14 0 6.693247629e-15 + 285 8 148.877 -94.40707977 -94.554682 0.01845027858 6.513916874e-14 0 1.052717644e-14 + 286 8 103.823 -79.45083178 -79.438363 0.001558598047 1.722214314e-13 0 2.77785865e-14 + 287 8 287.496 -69.43914664 -69.627817 0.02358379473 1.869801108e-14 0 2.486725909e-15 + 288 8 226.981 -83.07759076 -82.604907 0.05908546939 1.580586786e-14 0 2.506150792e-15 + 289 8 64 14.38834339 14.89048 0.06276707625 3.142551462e-13 0 4.611672661e-14 + 290 8 157.464 -94.121065 -94.367599 0.03081674996 4.627906691e-14 0 7.060581015e-15 + 291 8 195.112 -89.39236133 -89.248227 0.01801679107 2.992297744e-14 0 4.401789389e-15 + 292 8 205.379 -87.50415023 -87.211997 0.03651915426 2.29993221e-14 0 3.752044138e-15 + 293 8 166.375 -93.42125038 -93.66897 0.03096495278 2.907694533e-14 0 4.724788551e-15 + 294 8 68.921 -8.019333034 -7.989166 0.003770879216 3.356694228e-13 0 6.09434176e-14 + 295 8 216 -85.39060668 -84.982834 0.0509715856 9.263122354e-15 0 1.424782104e-15 + 296 8 175.616 -92.37850178 -92.536373 0.01973390211 3.567976799e-14 0 6.038472675e-15 + 297 8 74.088 -26.52314912 -26.77612 0.03162135966 2.830510779e-13 0 4.116147259e-14 + 298 8 250.047 -77.95455874 -77.544107 0.05130646772 1.722828231e-14 0 2.531351199e-15 + 299 8 238.328 -80.59031991 -80.114217 0.05951286389 1.790178605e-14 0 2.961270842e-15 + 300 8 79.507 -41.81723354 -42.143041 0.04072593188 2.017987815e-13 0 3.254206583e-14 + 301 8 185.193 -91.02736742 -91.040671 0.001662947812 2.413722535e-14 0 4.098218376e-15 + 302 8 110.592 -84.77992099 -84.499231 0.035086249 6.257383276e-14 0 9.730565054e-15 + 303 8 328.509 -60.69292469 -61.825173 0.1415310384 2.336487667e-14 0 4.192320181e-15 + 304 8 125 -91.53133052 -91.156873 0.04680718995 4.580314378e-14 0 7.417918736e-15 + 305 8 85.184 -54.31160005 -54.658744 0.04339299436 2.081820808e-13 0 3.494754179e-14 + 306 8 274.625 -72.34854762 -72.277255 0.008911577286 3.722472678e-15 0 6.21411631e-16 + 307 8 262.144 -75.19753913 -74.923334 0.03427564069 1.368884593e-14 0 2.258168709e-15 + 308 8 91.125 -64.47776048 -64.798066 0.04003818964 1.208370656e-13 0 1.995060684e-14 + 309 8 132.651 -93.2347704 -93.048342 0.02330355033 5.798970328e-14 0 9.670321353e-15 + 310 8 314.432 -63.5755377 -64.38702 0.1014352879 7.556804155e-15 0 1.29652209e-15 + 311 8 117.649 -88.79067694 -88.352871 0.05472574302 7.470145864e-14 0 1.29226998e-14 # Volume_BCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 312 2 74.088 -16.41904747 -16.763625 0.1722887642 6.280369835e-16 0 1.480297366e-16 - 313 2 13.824 16.22924421 16.314145 0.04245039628 5.418579475e-13 0 1.921425981e-13 - 314 2 27 -21.21097711 -21.209071 0.0009530541749 1.406385731e-20 0 4.926438324e-21 - 315 2 21.952 -15.82599793 -15.780524 0.02273696417 1.519568058e-13 0 5.939693182e-14 - 316 2 24.389 -19.01309058 -19.002205 0.005442788415 1.715070279e-14 0 7.001343949e-15 - 317 2 29.791 -22.67048777 -22.620568 0.0249598862 1.447213082e-14 0 5.773159728e-15 - 318 2 15.625 4.09580239 4.096885 0.000541304822 7.09075162e-14 0 2.460069185e-14 - 319 2 10.648 56.21520102 56.26276 0.0237794897 5.714115892e-13 0 1.989103326e-13 - 320 2 46.656 -22.54194178 -22.585113 0.02158560863 5.178925639e-15 0 2.072416313e-15 - 321 2 50.653 -21.73865047 -21.795501 0.02842526716 1.776356839e-15 0 5.921189465e-16 - 322 2 12.167 33.26085584 33.110078 0.07538892226 1.853008459e-13 0 4.618527782e-14 - 323 2 54.872 -20.80030781 -20.885998 0.04284509578 4.945168153e-15 0 1.776356839e-15 - 324 2 39.304 -23.54386901 -23.601336 0.0287334932 4.615110447e-15 0 1.480297366e-15 - 325 2 42.875 -23.16144783 -23.207313 0.0229325837 1.256073967e-15 0 2.960594732e-16 - 326 2 59.319 -19.76694673 -19.898089 0.06557113644 3.38994561e-14 0 1.376676551e-14 - 327 2 32.768 -23.46365392 -23.405474 0.02908995949 1.404684427e-14 0 5.69914486e-15 - 328 2 17.576 -4.670020201 -4.781324 0.05565189926 7.497614828e-14 0 2.324066865e-14 - 329 2 64 -18.67254284 -18.864936 0.0961965785 8.881784197e-16 0 2.960594732e-16 - 330 2 68.921 -17.54726712 -17.813086 0.132909438 1.986027323e-15 0 5.921189465e-16 - 331 2 19.683 -11.12327166 -11.197201 0.03696466895 2.353149064e-14 0 8.474702421e-15 - 332 2 35.937 -23.68985458 -23.696705 0.003425209136 1.008776768e-14 0 2.664535259e-15 + 312 2 74.088 -16.41904746 -16.763625 0.172288768 8.881784197e-16 0 2.960594732e-16 + 313 2 13.824 16.2292442 16.314145 0.04245040205 6.132313711e-13 0 2.290852693e-13 + 314 2 27 -21.2109771 -21.209071 0.0009530502432 1.123466673e-14 0 3.552712694e-15 + 315 2 21.952 -15.82599793 -15.780524 0.02273696393 2.538428743e-13 0 1.020665034e-13 + 316 2 24.389 -19.01309058 -19.002205 0.005442789013 7.306210466e-15 0 2.50031477e-15 + 317 2 29.791 -22.67048776 -22.620568 0.02495988117 2.031435111e-14 0 8.215650382e-15 + 318 2 15.625 4.095802366 4.096885 0.0005413171271 6.359497134e-14 0 2.069640755e-14 + 319 2 10.648 56.21520101 56.26276 0.0237794968 6.137452342e-13 0 2.262703913e-13 + 320 2 46.656 -22.54194179 -22.585113 0.02158560454 1.006819876e-14 0 3.996802889e-15 + 321 2 50.653 -21.73865048 -21.795501 0.0284252602 1.776356839e-15 0 5.921189465e-16 + 322 2 12.167 33.26085588 33.110078 0.0753889407 1.720476052e-13 0 4.707345624e-14 + 323 2 54.872 -20.80030783 -20.885998 0.04284508708 1.538370149e-15 0 5.921189465e-16 + 324 2 39.304 -23.54386901 -23.601336 0.02873349282 4.528839094e-15 0 1.480297366e-15 + 325 2 42.875 -23.16144784 -23.207313 0.02293258231 2.082963029e-15 0 7.401486831e-16 + 326 2 59.319 -19.76694674 -19.898089 0.06557112796 4.389974022e-14 0 1.776356839e-14 + 327 2 32.768 -23.46365391 -23.405474 0.0290899572 1.331156944e-14 0 5.403085387e-15 + 328 2 17.576 -4.6700202 -4.781324 0.05565189983 4.987657631e-14 0 1.465494393e-14 + 329 2 64 -18.67254286 -18.864936 0.09619657243 8.881784197e-16 0 2.960594732e-16 + 330 2 68.921 -17.54726713 -17.813086 0.1329094363 1.371024298e-15 0 4.440892099e-16 + 331 2 19.683 -11.12327165 -11.197201 0.03696467615 4.343228798e-14 0 1.539509261e-14 + 332 2 35.937 -23.68985458 -23.696705 0.003425208911 8.588276581e-15 0 2.812564996e-15 # Volume_FCC.xyz config # atoms volume energy DFT energy energy error force DFT force force error - 333 4 39.304 -19.04121552 -19.075994 0.008694620252 6.149369336e-14 0 1.428891727e-14 - 334 4 140.608 -35.2532829 -34.873619 0.09491597585 7.957989219e-17 0 1.134599802e-17 - 335 4 97.336 -43.9090385 -43.950003 0.01024112443 7.574797037e-15 0 1.788016838e-15 - 336 4 54.872 -41.05446227 -40.991909 0.01563831745 1.796862215e-14 0 4.435977049e-15 - 337 4 59.319 -43.40999789 -43.453929 0.01098277722 1.046405685e-13 0 2.961707847e-14 - 338 4 103.823 -42.63532355 -42.686077 0.01268836179 3.517805391e-15 0 6.656576249e-16 - 339 4 148.877 -33.58964547 -33.224653 0.09124811866 2.796922432e-17 0 3.296204697e-18 - 340 4 42.875 -26.84997559 -26.862709 0.003183352242 4.993644842e-14 0 1.246283169e-14 - 341 4 195.112 -25.57828561 -25.519883 0.01460065321 6.262788848e-18 0 7.380767439e-19 - 342 4 32.768 3.274215362 3.463071 0.04721390959 9.948372023e-14 0 2.374605142e-14 - 343 4 157.464 -31.91218765 -31.59595 0.07905941145 3.590442174e-17 0 4.231376681e-18 - 344 4 64 -45.05473725 -45.100466 0.01143218814 7.562525825e-15 0 1.666864843e-15 - 345 4 68.921 -46.04331303 -46.052258 0.00223624348 6.855212567e-15 0 1.378349022e-15 - 346 4 166.375 -30.24680982 -30.001189 0.06140520551 2.79275228e-16 0 5.521613788e-17 - 347 4 216 -22.95485573 -22.8504 0.0261139317 8.601683942e-17 0 1.387778781e-17 - 348 4 35.937 -9.215415972 -9.164691 0.01268124304 4.969532234e-14 0 1.263413564e-14 - 349 4 205.379 -24.20645976 -24.150343 0.01402919094 2.781506571e-18 0 3.27803693e-19 - 350 4 74.088 -46.44951294 -46.426795 0.005679485175 2.85713622e-15 0 6.197108218e-16 - 351 4 175.616 -28.6196086 -28.451145 0.04211589966 1.86333623e-14 0 5.371024787e-15 - 352 4 27 40.45415394 40.341566 0.02814698381 1.551476694e-13 0 3.460228053e-14 - 353 4 29.791 19.42166569 19.617912 0.04906157638 1.634591539e-13 0 3.962354174e-14 - 354 4 185.193 -27.05578107 -26.954384 0.02534926785 2.245157412e-16 0 3.780164124e-17 - 355 4 79.507 -46.36425383 -46.323696 0.01013945845 2.859655697e-15 0 5.273443409e-16 - 356 4 85.184 -45.86352273 -45.828947 0.008643931747 2.873384493e-14 0 8.068879454e-15 - 357 4 125 -38.44027502 -38.16029 0.06999625451 1.884407822e-15 0 4.441941036e-16 - 358 4 46.656 -32.9716863 -32.919741 0.01298632582 9.519985681e-14 0 2.466053981e-14 - 359 4 110.592 -41.29864314 -41.272675 0.006492034437 5.006706748e-14 0 1.431785829e-14 - 360 4 117.649 -39.91686354 -39.753322 0.04088538616 6.682640242e-15 0 1.556171529e-15 - 361 4 50.653 -37.65718146 -37.547435 0.02743661618 1.888595639e-14 0 4.827446313e-15 - 362 4 132.651 -36.87810682 -36.52595 0.08803920495 3.379801177e-17 0 3.983133886e-18 - 363 4 91.125 -45.01844386 -45.016087 0.0005892156793 6.396592464e-15 0 1.477601422e-15 + 333 4 39.304 -19.04121551 -19.075994 0.008694621404 9.324046941e-14 0 2.550216982e-14 + 334 4 140.608 -35.2532829 -34.873619 0.09491597439 7.957989483e-17 0 1.134599845e-17 + 335 4 97.336 -43.90903851 -43.950003 0.01024112333 9.677895068e-15 0 2.24135791e-15 + 336 4 54.872 -41.05446227 -40.991909 0.01563831765 1.98280496e-14 0 4.875440329e-15 + 337 4 59.319 -43.40999789 -43.453929 0.01098277702 9.570074295e-14 0 2.719164593e-14 + 338 4 103.823 -42.63532355 -42.686077 0.01268836179 2.539930576e-15 0 4.806204543e-16 + 339 4 148.877 -33.58964546 -33.224653 0.09124811554 2.796923066e-17 0 3.296205444e-18 + 340 4 42.875 -26.8499756 -26.862709 0.003183350784 4.824942051e-14 0 1.148213469e-14 + 341 4 195.112 -25.5782856 -25.519883 0.01460065124 2.683808864e-16 0 5.477307421e-17 + 342 4 32.768 3.274215348 3.463071 0.04721391298 1.751484723e-13 0 4.608697683e-14 + 343 4 157.464 -31.91218763 -31.59595 0.07905940659 3.590442267e-17 0 4.231376791e-18 + 344 4 64 -45.05473725 -45.100466 0.01143218825 7.235555613e-15 0 1.620123306e-15 + 345 4 68.921 -46.04331302 -46.052258 0.002236244179 5.893206675e-15 0 1.299708229e-15 + 346 4 166.375 -30.2468098 -30.001189 0.06140519937 2.820758891e-16 0 5.580616674e-17 + 347 4 216 -22.95485577 -22.8504 0.02611394167 1.164554524e-16 0 2.312964635e-17 + 348 4 35.937 -9.215415964 -9.164691 0.01268124103 4.893101434e-14 0 1.156092005e-14 + 349 4 205.379 -24.20645978 -24.150343 0.01402919404 2.781506505e-18 0 3.278036852e-19 + 350 4 74.088 -46.44951294 -46.426795 0.005679484598 2.411816735e-15 0 4.763070257e-16 + 351 4 175.616 -28.61960857 -28.451145 0.04211589328 1.078338842e-14 0 3.09506759e-15 + 352 4 27 40.45415396 40.341566 0.02814698887 1.556900619e-13 0 3.789568123e-14 + 353 4 29.791 19.42166568 19.617912 0.04906157941 1.398773649e-13 0 3.335786504e-14 + 354 4 185.193 -27.05578105 -26.954384 0.02534926276 2.758936733e-16 0 5.630535877e-17 + 355 4 79.507 -46.36425384 -46.323696 0.01013945879 2.152124725e-15 0 4.437884935e-16 + 356 4 85.184 -45.86352273 -45.828947 0.008643933117 3.448840532e-14 0 9.539924949e-15 + 357 4 125 -38.44027502 -38.16029 0.06999625463 1.884407826e-15 0 4.44194105e-16 + 358 4 46.656 -32.97168631 -32.919741 0.01298632653 1.142146022e-13 0 2.894877625e-14 + 359 4 110.592 -41.29864314 -41.272675 0.006492033936 3.342024128e-14 0 9.358862094e-15 + 360 4 117.649 -39.91686354 -39.753322 0.04088538603 7.303704341e-15 0 1.704201263e-15 + 361 4 50.653 -37.65718147 -37.547435 0.02743661628 2.105764443e-14 0 5.292352205e-15 + 362 4 132.651 -36.87810682 -36.52595 0.08803920465 3.379802923e-17 0 3.983135944e-18 + 363 4 91.125 -45.01844387 -45.016087 0.0005892174087 1.081458604e-14 0 2.513809578e-15 diff --git a/examples/PACKAGES/pod/Ta/in.pod.compute b/examples/PACKAGES/pod/Ta/in.pod.compute index 5f3dddb582..609c794e7f 100644 --- a/examples/PACKAGES/pod/Ta/in.pod.compute +++ b/examples/PACKAGES/pod/Ta/in.pod.compute @@ -37,10 +37,10 @@ compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta # set up compute snap generating global array -compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta +compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta #fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector -compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta +compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta #fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector #dump mydump_ld all custom 1000 dump_ld id c_ld[*] diff --git a/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 new file mode 100644 index 0000000000..6dd2ab946c --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 @@ -0,0 +1,119 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +fitpod Ta_param.pod Ta_data.pod +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +path to environment configuration set: XYZ +basename for output files: Ta +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +save pod descriptors: 0 +compute pod descriptors: 0 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 232128 +size of descriptor matrix: 32 x 32 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797 +Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 +Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 +Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 +Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 +GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 +GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 +Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 +Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 +Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.012618 0.024806 0.125879 0.247229 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 b/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 new file mode 100644 index 0000000000..f120ddd5e5 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 @@ -0,0 +1,293 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 2 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 2 +variable ny equal ${nrep} +variable ny equal 2 +variable nz equal ${nrep} +variable nz equal 2 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 2 0 ${ny} 0 ${nz} +region box block 0 2 0 2 0 ${nz} +region box block 0 2 0 2 0 2 +create_box 2 box +Created orthogonal box = (0 0 0) to (4 4 4) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 16 atoms + using lattice units in orthogonal box = (0 0 0) to (4 4 4) + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up dummy potential to satisfy cutoff +variable rcutfac equal 6.0 +pair_style zero ${rcutfac} +pair_style zero 6 +pair_coeff * * + +# set up per-atom computes + +compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + + +# set up compute snap generating global array + +compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector + +compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +number of environment clusters: 1 +number of principal compoments: 2 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body radial basis functions: 6 +three-body radial basis functions: 5 +three-body angular degree: 4 +four-body radial basis functions: 0 +four-body angular degree: 0 +five-body radial basis functions: 0 +five-body angular degree: 0 +six-body radial basis functions: 0 +six-body angular degree: 0 +seven-body radial basis functions: 0 +seven-body angular degree: 0 +number of local descriptors per element for one-body potential: 1 +number of local descriptors per element for two-body potential: 6 +number of local descriptors per element for three-body potential: 25 +number of local descriptors per element for four-body potential: 0 +number of local descriptors per element for five-body potential: 0 +number of local descriptors per element for six-body potential: 0 +number of local descriptors per element for seven-body potential: 0 +number of local descriptors per element for all potentials: 32 +number of global descriptors: 32 +**************** End of POD Potentials **************** + +**************** Begin of Model Coefficients **************** +total number of coefficients for POD potential: 32 +total number of elements for PCA projection matrix: 0 +total number of elements for PCA centroids: 0 +**************** End of Model Coefficients **************** + +#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector + +#dump mydump_ld all custom 1000 dump_ld id c_ld[*] +#dump mydump_dd all custom 1000 dump_dd id c_dd[*] + +variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor +fix ldprint all print 1 "${sample_ld1}" + +run ${nsteps} +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87) +WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8 + ghost atom cutoff = 8 + binsize = 4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pod/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute podd/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute pod/global, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute pod/local, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +0.344594831165384 +Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.23e-06 on 1 procs for 0 steps with 16 atoms + +243.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.23e-06 | | |100.00 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1984 ave 1984 max 1984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4311 ave 4311 max 4311 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8623 ave 8623 max 8623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8623 +Ave neighs/atom = 538.9375 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index f036ac2c57..d9383ec22a 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -644,7 +644,7 @@ void PairPODKokkos::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij, template void PairPODKokkos::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) + int l_inversedegree, int l_nbesselpars, int Nij) { Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { double xij1 = l_rij(0+3*n); @@ -1111,7 +1111,7 @@ void PairPODKokkos::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_po template void PairPODKokkos::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) { int totalIterations = l_nrbf4 * Nij; @@ -1332,7 +1332,7 @@ void PairPODKokkos::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4, template void PairPODKokkos::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij) + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij) { int totalIterations = l_nrbf3 * Nij; Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { @@ -1419,7 +1419,7 @@ void PairPODKokkos::blockatom_base_descriptors(t_pod_1d bd, int Ni, begin = std::chrono::high_resolution_clock::now(); radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, - besseldegree, inversedegree, nbesselpars, ns, Nij); + besseldegree, inversedegree, nbesselpars, Nij); Kokkos::fence(); end = std::chrono::high_resolution_clock::now(); comptime[10] += std::chrono::duration_cast(end-begin).count()/1e6; @@ -1687,7 +1687,7 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, - idxi, tj, nelements, nrbf3, nabf3, K3, Nij); + idxi, tj, nelements, nrbf3, K3, Nij); // begin = std::chrono::high_resolution_clock::now(); // if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, @@ -1698,7 +1698,7 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ // // begin = std::chrono::high_resolution_clock::now(); // if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, -// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); +// pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); // Kokkos::fence(); // end = std::chrono::high_resolution_clock::now(); // comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; diff --git a/src/KOKKOS/pair_pod_kokkos.h b/src/KOKKOS/pair_pod_kokkos.h index ab6cd3f827..8fc8e219eb 100644 --- a/src/KOKKOS/pair_pod_kokkos.h +++ b/src/KOKKOS/pair_pod_kokkos.h @@ -168,7 +168,7 @@ class PairPODKokkos : public PairPOD { void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, - int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); + int l_inversedegree, int l_nbesselpars, int Nij); void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); @@ -202,7 +202,7 @@ class PairPODKokkos : public PairPOD { int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, - t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, + t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, @@ -213,7 +213,7 @@ class PairPODKokkos : public PairPOD { void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, - t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij); + t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij); void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); void tallyenergy(t_pod_1d l_ei, int istart, int Ni); diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index 566811cc31..5a0d83e426 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -155,7 +155,7 @@ void ComputePODAtom::compute_peratom() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); if (nClusters>1) { // peratom env descriptors diff --git a/src/ML-POD/compute_pod_global.cpp b/src/ML-POD/compute_pod_global.cpp index fceca7a0ff..a3dd95ccbd 100644 --- a/src/ML-POD/compute_pod_global.cpp +++ b/src/ML-POD/compute_pod_global.cpp @@ -153,7 +153,7 @@ void ComputePODGlobal::compute_array() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h index f6753811bb..9b0da8e5dc 100644 --- a/src/ML-POD/compute_pod_global.h +++ b/src/ML-POD/compute_pod_global.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pod/gdd,ComputePODGlobal); +ComputeStyle(pod/global,ComputePODGlobal); // clang-format on #else diff --git a/src/ML-POD/compute_pod_local.cpp b/src/ML-POD/compute_pod_local.cpp index ab9a02238b..33a9936a76 100644 --- a/src/ML-POD/compute_pod_local.cpp +++ b/src/ML-POD/compute_pod_local.cpp @@ -154,7 +154,7 @@ void ComputePODLocal::compute_array() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); if (nClusters>1) { // peratom env descriptors diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h index 93a7215c73..7fad8f1151 100644 --- a/src/ML-POD/compute_pod_local.h +++ b/src/ML-POD/compute_pod_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pod/ldd,ComputePODLocal); +ComputeStyle(pod/local,ComputePODLocal); // clang-format on #else diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 37b28f5e4d..d4c508794a 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -155,7 +155,7 @@ void ComputePODDAtom::compute_peratom() // peratom base descriptors double *bd = &podptr->bd[0]; double *bdd = &podptr->bdd[0]; - podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); + podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij); if (nClusters>1) { // peratom env descriptors diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index f6d771eb83..2eaa4a1206 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -852,7 +852,7 @@ int EAPOD::read_centroids(std::string centroids_file) void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, - int *ti, int *tj, int Nj) + int *tj, int Nj) { for (int i=0; i 1) { // multi-environment descriptors // calculate multi-environment descriptors and their derivatives with respect to atom coordinates @@ -1491,7 +1491,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x, myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); // many-body descriptors - peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); + peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj); for (int m=0; mdestroy(envdata.we); memory->destroy(envdata.wf); } - + if (compute_descriptors==0) { // compute POD coefficients using least-squares method @@ -127,7 +127,7 @@ void FitPOD::command(int narg, char **arg) // calculate energy and force for the training data set if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) - energyforce_calculation(traindata, desc.c); + energyforce_calculation(traindata); if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0))) { @@ -140,7 +140,7 @@ void FitPOD::command(int narg, char **arg) // calculate energy and force for the test data set if ((testdata.test_analysis) && (testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) - energyforce_calculation(testdata, desc.c); + energyforce_calculation(testdata); // deallocate testing data @@ -380,7 +380,7 @@ void FitPOD::get_exyz_files(std::vector& files, std::vector 0) && (Nij>1)) { angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); - radialangularsum2(Ni, Nij); + radialangularsum2(Ni); threebodydesc(d3, Ni); if ((nl33>0) && (Nij>3)) { @@ -1843,10 +1843,10 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N if ((nl3 > 0) && (Nij>1)) { angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); - radialangularsum2(Ni, Nij); + radialangularsum2(Ni); threebodydesc(d3, Ni); - threebodydescderiv(dd3, Ni, Nij); + threebodydescderiv(dd3, Nij); if ((nl33>0) && (Nij>3)) { crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); @@ -1856,7 +1856,7 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N if ((nl4 > 0) && (Nij>2)) { if (K4 < K3) { fourbodydesc(d4, Ni); - fourbodydescderiv(dd4, Ni, Nij); + fourbodydescderiv(dd4, Nij); } if ((nl34>0) && (Nij>4)) { @@ -2026,13 +2026,13 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) // double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 // double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 - if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Ni, Nij); - if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); - if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); + if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Nij); + if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Nij); + if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Nij); double *d3 = &bd[Ni*nl2]; // nl3 double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 - double *cb2 = &cb[0]; // nl3 + //double *cb2 = &cb[0]; // nl2 double *cb3 = &cb[Ni*nl2]; // nl3 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index 00a0f32564..c41de91e9e 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -38,9 +38,9 @@ public: void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, double rcutsq, int i); - void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1, int i2); + void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1); void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, - double rcutsq, int i1, int i2); + double rcutsq, int i1); void tallyenergy(double *ei, int istart, int Ni); void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); void tallyforce(double **force, double *fij, int *ai, int *aj, int N); @@ -53,15 +53,15 @@ public: void orthogonalradialbasis(int Nij); void angularbasis(double *tm, double *tmu, double *tmv, double *tmw, int N); void radialangularsum(int Ni, int Nij); - void radialangularsum2(int Ni, int Nij); + void radialangularsum2(int Ni); void twobodydesc(double *d2, int Ni, int Nij); - void twobodydescderiv(double *dd2, int Ni, int Nij); + void twobodydescderiv(double *dd2, int Nij); void twobodydescderiv(double *d2, double *dd2, int Ni, int Nij); void threebodydesc(double *d3, int Ni); - void threebodydescderiv(double *dd3, int Ni, int Nij); + void threebodydescderiv(double *dd3, int Nij); void extractsumU(int Ni); void fourbodydesc(double *d4, int Ni); - void fourbodydescderiv(double *dd4, int Ni, int Nij); + void fourbodydescderiv(double *dd4, int Nij); void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); From 6b659a6e56804a91e38e55545d413c425967036e Mon Sep 17 00:00:00 2001 From: exapde Date: Mon, 24 Jun 2024 22:48:34 -0400 Subject: [PATCH 305/332] Remove commented out code and turn off timing --- src/KOKKOS/pair_pod_kokkos.cpp | 13 ++----------- 1 file changed, 2 insertions(+), 11 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index b511709388..95f59c7cdf 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -58,7 +58,7 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) nijmax = 0; atomBlockSize = 2048; nAtomBlocks = 0; - timing = 1; + timing = 0; for (int i=0; i<100; i++) comptime[i] = 0; host_flag = (execution_space == Host); @@ -71,13 +71,11 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) template PairPODKokkos::~PairPODKokkos() { - if (timing == 1) { + if ((timing == 1) && (comm->me == 0)) { printf("\n begin timing \n"); for (int i=0; i<10; i++) printf("%g ", comptime[i]); printf("\n"); for (int i=10; i<20; i++) printf("%g ", comptime[i]); -// printf("\n"); -// for (int i=20; i<30; i++) printf("%g ", comptime[i]); printf("\n end timing \n"); } @@ -194,13 +192,6 @@ struct FindMaxNumNeighs { template void PairPODKokkos::compute(int eflag_in, int vflag_in) { -// if (host_flag) { -// atomKK->sync(Host,X_MASK|TYPE_MASK); -// PairPOD::compute(eflag_in,vflag_in); -// atomKK->modified(Host,F_MASK); -// return; -// } - eflag = eflag_in; vflag = vflag_in; From b84c09d30e0c90acdd27de5bac9f21dc11eb23c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 13:30:38 -0400 Subject: [PATCH 306/332] update version tags for next feature release --- doc/lammps.1 | 4 ++-- doc/src/Commands_removed.rst | 2 +- doc/src/Tools.rst | 2 +- doc/src/pair_dpd_coul_slater_long.rst | 2 +- doc/src/pair_uf3.rst | 2 +- doc/src/variable.rst | 2 +- src/library.cpp | 2 +- src/version.h | 3 +-- 8 files changed, 9 insertions(+), 10 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 27ec20b1d3..a66083ed07 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "17 April 2024" "2024-04-17" +.TH LAMMPS "1" "27 June 2024" "2024-06-27" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 17 April 2024 +\- Molecular Dynamics Simulator. Version 27 June 2024 .SH SYNOPSIS .B lmp diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index e37f8755d7..835e09c4ba 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -151,7 +151,7 @@ and allow running LAMMPS with GPU acceleration. i-PI tool --------- -.. versionchanged:: TBD +.. versionchanged:: 27June2024 The i-PI tool has been removed from the LAMMPS distribution. Instead, instructions to install i-PI from PyPi via pip are provided. diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index e5429bc68d..a4c3cfb3f5 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -379,7 +379,7 @@ See README file in the tools/fep directory. i-PI tool ------------------- -.. versionchanged:: TBD +.. versionchanged:: 27June2024 The tools/i-pi directory used to contain a bundled version of the i-PI software package for use with LAMMPS. This version, however, was diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 286fbe3338..167232554f 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -33,7 +33,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 27June2024 Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics (DPD) following the exposition in :ref:`(Groot) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index ce07e2206f..b6bb990385 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -36,7 +36,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 27June2024 The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potential, a machine-learning interatomic potential. In UF3, diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 4ac978e26d..d19f256451 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -957,7 +957,7 @@ of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2), length N. The returned value is the slope of the line. If the line has a single point or is vertical, it returns 1.0e20. -.. versionadded:: TBD +.. versionadded:: 27June2024 The sort(x) and rsort(x) functions sort the data of the input vector by their numeric value: sort(x) sorts in ascending order, rsort(x) sorts diff --git a/src/library.cpp b/src/library.cpp index 71cf01eff2..a289353075 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1942,7 +1942,7 @@ void *lammps_extract_global(void *handle, const char *name) * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 27June2024 This function returns an integer that corresponds to the local atom index for an atom with the global atom ID *id*. The atom ID is passed diff --git a/src/version.h b/src/version.h index 64d5210270..eb26209afb 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1 @@ -#define LAMMPS_VERSION "17 Apr 2024" -#define LAMMPS_UPDATE "Development" +#define LAMMPS_VERSION "27 Jun 2024" From 125da5723b57f9736a872a544d2dcb1dd8c5d3dc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 13:31:33 -0400 Subject: [PATCH 307/332] whitespace --- doc/src/pair_dpd_coul_slater_long.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 286fbe3338..82e415b096 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -25,7 +25,7 @@ Examples .. code-block:: LAMMPS pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0 - + pair_coeff 1 1 78.0 4.5 # not charged by default pair_coeff 2 2 78.0 4.5 yes From 3453f13c2d092f3f062b053a3957c9e3ab4a2519 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 13:32:58 -0400 Subject: [PATCH 308/332] correct capitalization --- doc/src/Commands_removed.rst | 2 +- doc/src/Tools.rst | 2 +- doc/src/fix_ipi.rst | 2 +- tools/i-pi/README.md | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index e37f8755d7..a2cf9b3515 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -154,7 +154,7 @@ i-PI tool .. versionchanged:: TBD The i-PI tool has been removed from the LAMMPS distribution. Instead, -instructions to install i-PI from PyPi via pip are provided. +instructions to install i-PI from PyPI via pip are provided. restart2data tool ----------------- diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 496fa09a62..bf27e939a1 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -389,7 +389,7 @@ The i-PI package was created and is maintained by Michele Ceriotti, michele.ceriotti at gmail.com, to interface to a variety of molecular dynamics codes. -i-PI is now available via PyPi using the pip package manager at: +i-PI is now available via PyPI using the pip package manager at: https://pypi.org/project/ipi/ Here are the commands to set up a virtual environment and install diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst index a1951d8996..2e19363f33 100644 --- a/doc/src/fix_ipi.rst +++ b/doc/src/fix_ipi.rst @@ -80,7 +80,7 @@ Obtaining i-PI """""""""""""" Here are the commands to set up a virtual environment and install -i-PI into it with all its dependencies via the PyPi repository and +i-PI into it with all its dependencies via the PyPI repository and the pip package manager. .. code-block:: sh diff --git a/tools/i-pi/README.md b/tools/i-pi/README.md index d750bb6138..2c522a08bd 100644 --- a/tools/i-pi/README.md +++ b/tools/i-pi/README.md @@ -1,7 +1,7 @@ This folder used to contain a bundled version of [i-PI](https://ipi-code.org) but the bundled version was removed in 06/2024. -i-PI is available via PyPi using the pip package manager at: +i-PI is available via PyPI using the pip package manager at: https://pypi.org/project/ipi/ Here are the commands to set up a virtual environment and From 1892ee35d449829bea8cb5f138087c1ac689b9cf Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 25 Jun 2024 14:42:57 -0400 Subject: [PATCH 309/332] remove printf or replace it with utils:logmsg --- src/KOKKOS/pair_pod_kokkos.cpp | 13 ------ src/ML-POD/eapod.cpp | 30 ++----------- src/ML-POD/eapod.h | 3 -- src/ML-POD/fitpod_command.cpp | 78 ++-------------------------------- src/ML-POD/fitpod_command.h | 6 +-- src/ML-POD/pair_pod.cpp | 5 --- 6 files changed, 7 insertions(+), 128 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 95f59c7cdf..f7fb4ba9dc 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -71,14 +71,6 @@ PairPODKokkos::PairPODKokkos(LAMMPS *lmp) : PairPOD(lmp) template PairPODKokkos::~PairPODKokkos() { - if ((timing == 1) && (comm->me == 0)) { - printf("\n begin timing \n"); - for (int i=0; i<10; i++) printf("%g ", comptime[i]); - printf("\n"); - for (int i=10; i<20; i++) printf("%g ", comptime[i]); - printf("\n end timing \n"); - } - if (copymode) return; memoryKK->destroy_kokkos(k_eatom,eatom); @@ -481,11 +473,6 @@ void PairPODKokkos::divideInterval(int *intervals, int N, int M) template int PairPODKokkos::calculateNumberOfIntervals(int N, int intervalSize) { - if (intervalSize <= 0) { - printf("Interval size must be a positive integer.\n"); - return -1; - } - int M = N / intervalSize; if (N % intervalSize != 0) { M++; // Add an additional interval to cover the remainder diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 2eaa4a1206..28eb844888 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -1479,7 +1479,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1522,7 +1522,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1579,7 +1579,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *probd Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - printf("reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -2793,30 +2793,6 @@ int EAPOD::crossindices(int *ind1, int *ind2, int *dabf1, int nabf1, int nrbf1, return n; } -void EAPOD::print_matrix(const char* desc, int m, int n, int* a, int lda ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] ); - printf( "\n" ); - } -} - -void EAPOD::print_matrix(const char* desc, int m, int n, double* a, int lda ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] ); - printf( "\n" ); - } -} - void EAPOD::scalarproduct(double *d, double c, int N) { for (int n=0; nme == 0) utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); - - //printf("number of configurations = %d\n", (int) data.num_atom.size()); - + int nComponents = fastpodptr->nComponents; int Mdesc = fastpodptr->Mdesc; int nClusters = fastpodptr->nClusters; @@ -1363,8 +1361,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) nElemAtomsCount[elem] = 0; } - MPI_Barrier(MPI_COMM_WORLD); - // loop over each configuration in the data set for (int ci=0; ci < (int) data.num_atom.size(); ci++) { if ((ci % 100)==0) { @@ -1389,30 +1385,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) } } - MPI_Barrier(MPI_COMM_WORLD); - -// printf("%d %d %d\n",comm->me, nElemAtomsCount[0], nElemAtomsCount[1]); -// MPI_Barrier(MPI_COMM_WORLD); -// -// for (int elem=0; elem < nelements; elem++) { // loop over each element -// nAtoms = nElemAtoms[elem]; -// nTotalAtoms = nAtoms; -// -// MPI_Barrier(MPI_COMM_WORLD); -// MPI_Allreduce(MPI_IN_PLACE, &nTotalAtoms, 1, MPI_INT, MPI_SUM, world); -// -// double *descmatrix = &basedescmatrix[Mdesc*nElemAtomsCumSum[elem]]; -// DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); -// -// MPI_Barrier(MPI_COMM_WORLD); -// MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); -// -// if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); -// } -// -// MPI_Barrier(MPI_COMM_WORLD); -// error->all(FLERR, "stop for debugging"); - int save = 0; for (int elem=0; elem < nelements; elem++) { // loop over each element nAtoms = nElemAtoms[elem]; @@ -1461,7 +1433,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) MPI_Allreduce(MPI_IN_PLACE, centroids, nClusters * nComponents, MPI_DOUBLE, MPI_SUM, world); double fac = ((double) nClusters)/((double) nTotalAtoms); for (int i = 0; i < nClusters * nComponents; i++) centroids[i] = centroids[i]*fac; - //for (int i = 0; i < desc.nClusters * nComponents; i++) printf("centroids[%d] = %f\n", i, centroids[i]); // Calculate centroids using k-means clustering int max_iter = 100; @@ -1476,15 +1447,8 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); } - - MPI_Barrier(MPI_COMM_WORLD); } - // if (comm->me == 0) { - // savedata2textfile(data.filenametag + "_projection_matrix" + ".pod", "projection_matrix: {}\n ", fastpodptr->Proj, nComponents*Mdesc*nelements, 1, 1); - // savedata2textfile(data.filenametag + "_centroids" + ".pod", "centroids: {} \n", fastpodptr->Centroids, nComponents*nClusters*nelements, 1, 1); - // } - memory->destroy(basedescmatrix); memory->destroy(pca); memory->destroy(A); @@ -1928,46 +1892,10 @@ void FitPOD::energyforce_calculation(const datastruct &data) utils::logmesg(lmp, "**************** End of Energy/Force Calculation ****************\n"); } -void FitPOD::print_matrix(const char *desc, int m, int n, double **a, int /*lda*/ ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[j][i] ); - printf( "\n" ); - } -} - -void FitPOD::print_matrix(const char *desc, int m, int n, double *a, int lda ) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] ); - printf( "\n" ); - } -} - -void FitPOD::print_matrix(const char *desc, int m, int n, int *a, int lda) -{ - int i, j; - printf( "\n %s\n", desc ); - - for( i = 0; i < m; i++ ) - { - for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] ); - printf( "\n" ); - } -} - void FitPOD::podArrayFill(int* output, int start, int length) { - for (int j = 0; j < length; ++j) - output[j] = start + j; + for (int j = 0; j < length; ++j) + output[j] = start + j; } double FitPOD::podArraySum(double *a, int n) diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index 1a61f5259f..af041791ef 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -139,11 +139,7 @@ private: neighborstruct nb; class EAPOD *fastpodptr; - // functions for collecting/collating arrays - - void print_matrix(const char *desc, int m, int n, int *a, int lda); - void print_matrix(const char *desc, int m, int n, double *a, int lda); - void print_matrix(const char *desc, int m, int n, double **a, int lda); + // functions for collecting/collating arrays void podCumsum(int *output, int *input, int length); double podArrayNorm(double *a, int n); double podArrayErrorNorm(double *a, double *b, int n); diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 3331302692..1825b536dd 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -700,11 +700,6 @@ void PairPOD::divideInterval(int *intervals, int N, int M) int PairPOD::calculateNumberOfIntervals(int N, int intervalSize) { - if (intervalSize <= 0) { - printf("Interval size must be a positive integer.\n"); - return -1; - } - int M = N / intervalSize; if (N % intervalSize != 0) { M++; // Add an additional interval to cover the remainder From fd2eab99243ce54c90e9eb8a8adce2487180da4b Mon Sep 17 00:00:00 2001 From: exapde Date: Tue, 25 Jun 2024 14:53:05 -0400 Subject: [PATCH 310/332] Remove commented out code --- src/KOKKOS/pair_pod_kokkos.cpp | 16 ------- src/ML-POD/eapod.cpp | 28 ------------ src/ML-POD/fitpod_command.cpp | 25 ----------- src/ML-POD/pair_pod.cpp | 79 ---------------------------------- 4 files changed, 148 deletions(-) diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp index 9469138b5e..b0cab5a1df 100644 --- a/src/KOKKOS/pair_pod_kokkos.cpp +++ b/src/KOKKOS/pair_pod_kokkos.cpp @@ -97,8 +97,6 @@ void PairPODKokkos::init_style() if (atom->tag_enable == 0) error->all(FLERR, "Pair style POD requires atom IDs"); if (force->newton_pair == 0) error->all(FLERR, "Pair style POD requires newton pair on"); - // neighbor list request for KOKKOS - neighflag = lmp->kokkos->neighflag; auto request = neighbor->add_request(this, NeighConst::REQ_FULL); @@ -1666,20 +1664,6 @@ void PairPODKokkos::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_ pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, idxi, tj, nelements, nrbf3, K3, Nij); - -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, -// idxi, tj, pc3, pn3, elemindex, nelements, nrbf3, nabf3, K3, Ni, Nij); -// Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[8] += std::chrono::duration_cast(end-begin).count()/1e6; -// -// begin = std::chrono::high_resolution_clock::now(); -// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, -// pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); -// Kokkos::fence(); -// end = std::chrono::high_resolution_clock::now(); -// comptime[9] += std::chrono::duration_cast(end-begin).count()/1e6; } template diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index fdc6bd750c..a1171bbb5a 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -93,28 +93,6 @@ EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff if (coeff_file != "") { read_model_coeff_file(coeff_file); } - - // // read pod coefficient file to podstruct - // if (coeff_file != "") { - // ncoeff = read_coeff_file(coeff_file); - // if (ncoeff != nCoeffAll) - // error->all(FLERR,"number of coefficients in the coefficient file is not correct"); - // } - // if (nClusters > 1) { - // // read projection matrix file to podstruct - // if (proj_file != "") { - // nproj = read_projection_matrix(proj_file); - // if (nproj != nComponents*Mdesc*nelements) - // error->all(FLERR,"number of coefficients in the projection file is not correct"); - // } - - // // read centroids file to podstruct - // if (centroids_file != "") { - // ncentroids = read_centroids(centroids_file); - // if (ncentroids != nComponents*nClusters*nelements) - // error->all(FLERR,"number of coefficients in the projection file is not correct"); - // } - // } } // destructor @@ -1353,12 +1331,6 @@ double EAPOD::peratomenergyforce2(double *fij, double *rij, double *temp, } if ((nl2 > 0) && (Nj>0)) twobody_forces(fij, cb2, rbfx, rbfy, rbfz, tj, Nj); -// print_matrix("cb2", 1, nl2, cb2, 1); -// print_matrix("rbfx", Nj, nrbf2, rbfx, Nj); -// print_matrix("rbfy", Nj, nrbf2, rbfy, Nj); -// print_matrix("rbfz", Nj, nrbf2, rbfz, Nj); -// print_matrix("fij", 3, Nj, fij, 3); -// error->all(FLERR,"stop"); // Initialize forcecoeff to zero double *forcecoeff = &cb[(nl2 + nl3 + nl4)]; // nl33 diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 2798a7b0ac..e70c5b2cbe 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1556,19 +1556,6 @@ void FitPOD::least_squares_fit(const datastruct &data) desc.A[j + nCoeffAll*i] = 0.5*(a1+a2); } -// // scale A and b -// -// double maxb = 0.0; -// for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); -// -// maxb = 1.0/maxb; -// for (int i = 0; imknewcoeff(desc.c, nCoeffAll); - - // if (comm->me == 0) { // save coefficients into a text file - // std::string filename = data.filenametag + "_coefficients" + ".pod"; - // FILE *fp = fopen(filename.c_str(), "w"); - - // fmt::print(fp, "POD_coefficients: {}\n", nCoeffAll); - // for (int count = 0; count < nCoeffAll; count++) { - // fmt::print(fp, "{:<10.{}f}\n", desc.c[count], data.precision); - // } - // fclose(fp); - // utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); - // } } double latticevolume(double *lattice) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index cb85f97a72..ee70d39df4 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -661,8 +661,6 @@ void PairPOD::grow_pairs(int Nij) memory->destroy(abfx); memory->destroy(abfy); memory->destroy(abfz); -// memory->destroy(bdd); -// memory->destroy(pdd); nijmax = Nij; memory->create(rij, 3 * nijmax, "pair_pod:r_ij"); memory->create(fij, 3 * nijmax, "pair_pod:f_ij"); @@ -680,8 +678,6 @@ void PairPOD::grow_pairs(int Nij) memory->create(abfx, nijmax * kmax, "pair_pod:abfx"); memory->create(abfy, nijmax * kmax, "pair_pod:abfy"); memory->create(abfz, nijmax * kmax, "pair_pod:abfz"); -// memory->create(bdd, 3 * nijmax * Mdesc, "pair_pod:bdd"); -// memory->create(pdd, 3 * nijmax * nClusters, "pair_pod:pdd"); } } @@ -2012,14 +2008,9 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) int nld = nl2 + nl3 + nl4; for (int i=0; i<3*Nij*nld; i++) bdd[i] = 0.0; -// double *d3 = &bd[Ni*nl2]; // nl3 -// double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 double *dd2 = &bdd[0]; // 3*Nj*nl2 double *dd3 = &bdd[3*Nij*nl2]; // 3*Nj*nl3 double *dd4 = &bdd[3*Nij*(nl2+nl3)]; // 3*Nj*nl4 -// double *dd33 = &bdd[3*Nij*(nl2+nl3+nl4)]; // 3*Nj*nl33 -// double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 -// double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Nij); if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Nij); @@ -2040,24 +2031,6 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij) if (nl44>0) crossdesc_reduction(cb4, cb4, cb44, d4, d4, ind44l, ind44r, nl44, Ni); -// for (int n=0; n<3*Nij; n++) fij[n] = 0; -// twobody_forces(fij, cb2, Ni, Nij); -// threebody_forces(fij, cb3, Ni, Nij); -// fourbody_forces(fij, cb4, Ni, Nij); - - -// if ((nl33>0) && (Nij>3)) { -// crossdescderiv(dd33, d3, d3, dd3, dd3, ind33l, ind33r, idxi, nl33, Ni, Nij); -// } -// -// if ((nl34>0) && (Nij>4)) { -// crossdescderiv(dd34, d3, d4, dd3, dd4, ind34l, ind34r, idxi, nl34, Ni, Nij); -// } -// -// if ((nl44>0) && (Nij>5)) { -// crossdescderiv(dd44, d4, d4, dd4, dd4, ind44l, ind44r, idxi, nl44, Ni, Nij); -// } - int N3 = 3*Nij; for (int n=0; n 0) && (Nij>0)) twobody_forces(fij, cb2, Ni, Nij); - //if ((nl3 > 0) && (Nij>1)) threebody_forces(fij, cb3, Ni, Nij); - //if ((nl4 > 0) && (Nij>2)) fourbody_forces(fij, cb4, Ni, Nij); // Initialize forcecoeff to zero std::fill(forcecoeff, forcecoeff + Ni * nelements * K3 * nrbf3, 0.0); @@ -2123,56 +2094,6 @@ void PairPOD::blockatom_energyforce(double *ei, double *fij, int Ni, int Nij) void PairPOD::blockatomenergyforce(double *ei, double *fij, int Ni, int Nij) { blockatom_energyforce(ei, fij, Ni, Nij); - - //blockatom_energies(ei, Ni, Nij); - //blockatom_forces(fij, Ni, Nij); - -// // calculate base descriptors and their derivatives with respect to atom coordinates -// blockatombase_descriptors(bd, bdd, Ni, Nij); -// -// if (nClusters > 1) { -// //double *cb = &sumU[0]; -// blockatom_environment_descriptors(ei, cb, bd, Ni); -// -// int N3 = 3*Nij; -// for (int n=0; n Date: Tue, 25 Jun 2024 15:01:17 -0400 Subject: [PATCH 311/332] silence compiler warnings and apply clang-format --- src/utils.cpp | 27 +++++++++++++++------------ 1 file changed, 15 insertions(+), 12 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index 4c299eec15..70dee2353e 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -648,6 +648,7 @@ template void utils::bounds<>(const char *, int, const std::string &, template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long long &, long long &, Error *); +// clang-format on /* ---------------------------------------------------------------------- wrapper for bounds() that accepts type label input ------------------------------------------------------------------------- */ @@ -658,20 +659,21 @@ void utils::bounds_typelabel(const char *file, int line, const std::string &str, { nlo = nhi = -1; char *typestr; - if ( typestr = utils::expand_type(FLERR, str, mode, lmp) ) + if ((typestr = utils::expand_type(FLERR, str, mode, lmp))) nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); delete[] typestr; - if (nlo > -1) return; - else utils::bounds(file, line, str, nmin, nmax, nlo, nhi, error); + if (nlo > -1) + return; + else + utils::bounds(file, line, str, nmin, nmax, nlo, nhi, error); } -template void utils::bounds_typelabel<>(const char *, int, const std::string &, - bigint, bigint, int &, int &, Error *, LAMMPS *, int); -template void utils::bounds_typelabel<>(const char *, int, const std::string &, - bigint, bigint, long &, long &, Error *, LAMMPS *, int); -template void utils::bounds_typelabel<>(const char *, int, const std::string &, - bigint, bigint, long long &, long long &, Error *, LAMMPS *, int); -// clang-format on +template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, + int &, int &, Error *, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, + long &, long &, Error *, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, + long long &, long long &, Error *, LAMMPS *, int); /* ------------------------------------------------------------------------- Expand list of arguments in arg to earg if arg contains wildcards @@ -945,10 +947,11 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int For example, type <= 0 or type > Ntypes is checked in calling routine. ------------------------------------------------------------------------- */ -int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp) +int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, + LAMMPS *lmp) { char *typestr = expand_type(file, line, str, mode, lmp); - int out = inumeric(file, line, typestr?typestr:str, false, lmp); + int out = inumeric(file, line, typestr ? typestr : str, false, lmp); delete[] typestr; return out; } From 5cbe85ecf1566bac34670e816918621a0ac422e3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 18:19:41 -0400 Subject: [PATCH 312/332] remove redundant error argument (accessible through lmp) --- src/FEP/fix_adapt_fep.cpp | 6 +++--- src/atom.cpp | 2 +- src/compute_rdf.cpp | 4 ++-- src/fix_adapt.cpp | 8 ++++---- src/set.cpp | 2 +- src/utils.cpp | 10 +++++----- src/utils.h | 4 ++-- 7 files changed, 18 insertions(+), 18 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index 668a3c2260..d343c16aae 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -92,9 +92,9 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ATOM); utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, lmp, Atom::ATOM); + adapt[nadapt].jlo, adapt[nadapt].jhi, lmp, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -131,7 +131,7 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); utils::bounds_typelabel(FLERR, arg[iarg+2], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ATOM); if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/atom.cpp b/src/atom.cpp index dab9a1443e..799a256e31 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1995,7 +1995,7 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg) error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style); int lo, hi; - utils::bounds_typelabel(file, line, arg[0], 1, ntypes, lo, hi, error, lmp, Atom::ATOM); + utils::bounds_typelabel(file, line, arg[0], 1, ntypes, lo, hi, lmp, Atom::ATOM); if ((lo < 1) || (hi > ntypes)) error->all(file, line, "Invalid atom type {} for atom mass", arg[0]); diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index d5639bbb34..372bebbfc7 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -102,8 +102,8 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : } else { iarg = 4; for (int ipair = 0; ipair < npairs; ipair++) { - utils::bounds_typelabel(FLERR, arg[iarg], 1, atom->ntypes, ilo[ipair], ihi[ipair], error, lmp, Atom::ATOM); - utils::bounds_typelabel(FLERR, arg[iarg+1], 1, atom->ntypes, jlo[ipair], jhi[ipair], error, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg], 1, atom->ntypes, ilo[ipair], ihi[ipair], lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+1], 1, atom->ntypes, jlo[ipair], jhi[ipair], lmp, Atom::ATOM); // switch i,j if i > j, if wildcards were not used diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index d1fa4b3312..cad157f2be 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -100,9 +100,9 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ATOM); utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, lmp, Atom::ATOM); + adapt[nadapt].jlo, adapt[nadapt].jhi, lmp, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -127,7 +127,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nbondtypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::BOND); + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::BOND); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -140,7 +140,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nangletypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ANGLE); + adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::ANGLE); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); diff --git a/src/set.cpp b/src/set.cpp index 1a81cd32ba..73e218db0f 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -740,7 +740,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - utils::bounds_typelabel(FLERR,id,1,atom->ntypes,nlo,nhi,error,lmp,Atom::ATOM); + utils::bounds_typelabel(FLERR,id,1,atom->ntypes,nlo,nhi,lmp,Atom::ATOM); int *type = atom->type; for (int i = 0; i < n; i++) diff --git a/src/utils.cpp b/src/utils.cpp index 70dee2353e..2c122a17cc 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -655,7 +655,7 @@ template void utils::bounds<>(const char *, int, const std::string &, template void utils::bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, - bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, LAMMPS *lmp, int mode) + bigint nmax, TYPE &nlo, TYPE &nhi, LAMMPS *lmp, int mode) { nlo = nhi = -1; char *typestr; @@ -665,15 +665,15 @@ void utils::bounds_typelabel(const char *file, int line, const std::string &str, if (nlo > -1) return; else - utils::bounds(file, line, str, nmin, nmax, nlo, nhi, error); + utils::bounds(file, line, str, nmin, nmax, nlo, nhi, lmp->error); } template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, - int &, int &, Error *, LAMMPS *, int); + int &, int &, LAMMPS *, int); template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, - long &, long &, Error *, LAMMPS *, int); + long &, long &, LAMMPS *, int); template void utils::bounds_typelabel<>(const char *, int, const std::string &, bigint, bigint, - long long &, long long &, Error *, LAMMPS *, int); + long long &, long long &, LAMMPS *, int); /* ------------------------------------------------------------------------- Expand list of arguments in arg to earg if arg contains wildcards diff --git a/src/utils.h b/src/utils.h index 01264bdb8e..3f2ef378ec 100644 --- a/src/utils.h +++ b/src/utils.h @@ -341,8 +341,8 @@ namespace utils { * \param mode select labelmap using constants from Atom class */ template - void bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, - TYPE &nlo, TYPE &nhi, Error *error, LAMMPS *lmp, int mode); + void bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, + bigint nmax, TYPE &nlo, TYPE &nhi, LAMMPS *lmp, int mode); /*! Expand list of arguments when containing fix/compute wildcards * From 8e4ffdc84e24a56b28fad99e1029cb396181ef62 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 18:23:07 -0400 Subject: [PATCH 313/332] update docs for fully integrating utils::bounds_typlabel() function --- doc/src/Developer_utils.rst | 3 +++ src/utils.h | 29 +++++++++++++++++++++-------- 2 files changed, 24 insertions(+), 8 deletions(-) diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index 76e90e17ba..2923e5b29c 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -211,6 +211,9 @@ Argument processing .. doxygenfunction:: bounds :project: progguide +.. doxygenfunction:: bounds_typelabel + :project: progguide + .. doxygenfunction:: expand_args :project: progguide diff --git a/src/utils.h b/src/utils.h index 3f2ef378ec..8e4a6cc17a 100644 --- a/src/utils.h +++ b/src/utils.h @@ -331,12 +331,25 @@ namespace utils { void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error); - /*! Same as bounds(), but supports type labels - * - * This functions adds the following case: - * - * - a single type label, typestr: nlo = nhi = label2type(typestr) + /*! Same as bounds(), but supports type labels in addition * +\verbatim embed:rst + +.. versionadded:: 27June2024 + +This functions adds the following case to :cpp:func:`utils::bounds() `: + + - a single type label, typestr: nlo = nhi = label2type(typestr) + +\endverbatim + + * \param file name of source file for error message + * \param line line number in source file for error message + * \param str string to be processed + * \param nmin smallest possible lower bound + * \param nmax largest allowed upper bound + * \param nlo lower bound + * \param nhi upper bound * \param lmp pointer to top-level LAMMPS class instance * \param mode select labelmap using constants from Atom class */ @@ -418,8 +431,8 @@ namespace utils { * \return index which column of data is referenced (0 for vec, 1-N for array) * \return ArgINFO::COMPUTE or FIX or UNKNOWN or NONE */ - int check_grid_reference(char *errstr, char *ref, int nevery, - char *&id, int &igrid, int &idata, int &index, LAMMPS *lmp); + int check_grid_reference(char *errstr, char *ref, int nevery, char *&id, int &igrid, int &idata, + int &index, LAMMPS *lmp); /*! Parse grid reference into 3 sub-strings * @@ -501,7 +514,7 @@ or the *-suffix/-sf* command line flag and return correspondingly modified strin std::string strip_style_suffix(const std::string &style, LAMMPS *lmp); -/*! Check if a string will likely have UTF-8 encoded characters + /*! Check if a string will likely have UTF-8 encoded characters * * UTF-8 uses the 7-bit standard ASCII table for the first 127 characters and * all other characters are encoded as multiple bytes. For the multi-byte From b62a05a1473f136e39aa6f2a46319ef3f8c2f998 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 19:06:23 -0400 Subject: [PATCH 314/332] fix up garbled references to other doc pages --- doc/src/pair_dpd_coul_slater_long.rst | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 82e415b096..40b555c9d9 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -178,10 +178,7 @@ command for more details. Related commands """""""""""""""" -:doc:`pair_style dpd `, :doc:`pair_style coul/slater/long -:doc:`, `pair_coeff `, :doc:`fix nvt -:doc:`, :doc:`fix langevin `, `pair_style srp -:doc:`, :doc:`fix mvv/dpd `. +:doc:`pair_style dpd `, :doc:`pair_style coul/slater/long `, Default """"""" From 116ac85a34411697cb3381ac9e54e445e0fc5e92 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 19:07:50 -0400 Subject: [PATCH 315/332] use consistent method to silence compiler warnings about unused parameters --- src/KOKKOS/pair_buck_kokkos.cpp | 8 ++--- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp | 12 +++---- .../pair_lj_class2_coul_long_kokkos.cpp | 12 +++---- src/KOKKOS/pair_lj_class2_kokkos.cpp | 8 ++--- src/KOKKOS/pair_lj_cut_kokkos.cpp | 8 ++--- src/KOKKOS/pair_lj_spica_kokkos.cpp | 32 ++----------------- src/KOKKOS/pair_morse_kokkos.cpp | 8 ++--- src/KOKKOS/pair_soft_kokkos.cpp | 9 ++---- src/KOKKOS/pair_table_kokkos.cpp | 8 ++--- src/KOKKOS/pair_yukawa_colloid_kokkos.cpp | 12 +++---- src/KOKKOS/pair_yukawa_kokkos.cpp | 12 +++---- src/KOKKOS/pair_zbl_kokkos.cpp | 8 ++--- 12 files changed, 35 insertions(+), 102 deletions(-) diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index 88b0445dc8..4e3debaacb 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -138,9 +138,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairBuckKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; const F_FLOAT r = sqrt(rsq); @@ -157,9 +155,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairBuckKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; const F_FLOAT r = sqrt(rsq); diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 7d2db17440..de4d3b9df8 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -155,10 +155,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulCutKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; @@ -178,9 +176,9 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulCutKokkos:: -compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, - const int& /*itype*/, const int& /*jtype*/, - const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { +compute_fcoul(const F_FLOAT &rsq, const int &/*i*/, const int &j, + const int &/*itype*/, const int &/*jtype*/, + const F_FLOAT &factor_coul, const F_FLOAT &qtmp) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); F_FLOAT forcecoul; diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index b5d55a023a..04dc746f09 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -160,10 +160,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulLongKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; @@ -183,9 +181,9 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2CoulLongKokkos:: -compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, - const int& /*itype*/, const int& /*jtype*/, - const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { +compute_fcoul(const F_FLOAT &rsq, const int &/*i*/, const int &j, + const int &/*itype*/, const int &/*jtype*/, + const F_FLOAT &factor_coul, const F_FLOAT &qtmp) const { if (Specialisation::DoTable && rsq > tabinnersq) { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index 9ee1b93bd8..47bd3fc108 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -139,9 +139,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2Kokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; @@ -159,9 +157,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJClass2Kokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); const F_FLOAT r3inv = r2inv*rinv; diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index 566d74088c..ccc56a707d 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -133,9 +133,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJCutKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; @@ -150,9 +148,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJCutKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r6inv = r2inv*r2inv*r2inv; diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp index a6a31b31a2..1f6cccf073 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -138,39 +138,13 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJSPICAKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type); const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1); const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2); - /*if (ljt == LJ12_4) { - - const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv; - - } else if (ljt == LJ9_6) { - - const F_FLOAT r3inv = r2inv*sqrt(r2inv); - const F_FLOAT r6inv = r3inv*r3inv; - return r6inv*(lj_1*r3inv - lj_2) * r2inv; - - } else if (ljt == LJ12_6) { - - const double r6inv = r2inv*r2inv*r2inv; - return r6inv*(lj_1*r6inv - lj_2) * r2inv; - - } else if (ljt == LJ12_5) { - - const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); - const F_FLOAT r7inv = r5inv*r2inv; - return r5inv*(lj_1*r7inv - lj_2) * r2inv; - - } - if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); @@ -182,9 +156,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairLJSPICAKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r2inv = 1.0/rsq; const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type); diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index f0a5415d60..581311a965 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -140,9 +140,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairMorseKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); const F_FLOAT r0 = STACKPARAMS ? m_params[itype][jtype].r0 : params(itype,jtype).r0; const F_FLOAT d0 = STACKPARAMS ? m_params[itype][jtype].d0 : params(itype,jtype).d0; @@ -162,9 +160,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairMorseKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); const F_FLOAT r0 = STACKPARAMS ? m_params[itype][jtype].r0 : params(itype,jtype).r0; const F_FLOAT d0 = STACKPARAMS ? m_params[itype][jtype].d0 : params(itype,jtype).d0; diff --git a/src/KOKKOS/pair_soft_kokkos.cpp b/src/KOKKOS/pair_soft_kokkos.cpp index 2b36c22486..5df926e4d2 100644 --- a/src/KOKKOS/pair_soft_kokkos.cpp +++ b/src/KOKKOS/pair_soft_kokkos.cpp @@ -135,16 +135,14 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairSoftKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; +compute_fpair(const F_FLOAT& rsq, const int &, const int &, const int& itype, const int& jtype) const { const F_FLOAT r = sqrt(rsq); const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; const F_FLOAT arg = MY_PI*r/cut_ij; F_FLOAT fpair = 0.0; - if (r > 0.0) fpair = prefactor_ij * - sin(arg) * MY_PI/cut_ij/r; + if (r > 0.0) fpair = prefactor_ij * sin(arg) * MY_PI/cut_ij/r; return fpair; } @@ -153,8 +151,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairSoftKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; +compute_evdwl(const F_FLOAT& rsq, const int &, const int &, const int& itype, const int& jtype) const { const F_FLOAT r = sqrt(rsq); const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 99d01be4a5..fc38cdf19a 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -202,9 +202,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); @@ -236,9 +234,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { double evdwl; union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); diff --git a/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp b/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp index 9303e0d435..1457e3439d 100644 --- a/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp @@ -216,10 +216,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaColloidKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &i, const int &j, + const int &itype, const int &jtype) const { const F_FLOAT radi = radius[i]; const F_FLOAT radj = radius[j]; const F_FLOAT rr = sqrt(rsq); @@ -242,10 +240,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaColloidKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &i, const int &j, + const int &itype, const int &jtype) const { const F_FLOAT radi = radius[i]; const F_FLOAT radj = radius[j]; const F_FLOAT rr = sqrt(rsq); diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index e51170e195..fda40c14b6 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -215,10 +215,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); // Fetch the params either off the stack or from some mapped memory? const F_FLOAT aa = STACKPARAMS ? m_params[itype][jtype].a @@ -241,10 +239,8 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairYukawaKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, + const int &itype, const int &jtype) const { const F_FLOAT rr = sqrt(rsq); const F_FLOAT aa = STACKPARAMS ? m_params[itype][jtype].a : params(itype,jtype).a; diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index e2467ebe95..a91a6642e8 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -184,9 +184,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairZBLKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_fpair(const F_FLOAT& rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r = sqrt(rsq); F_FLOAT fpair = dzbldr(r, itype, jtype); @@ -205,9 +203,7 @@ template template KOKKOS_INLINE_FUNCTION F_FLOAT PairZBLKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; +compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const { const F_FLOAT r = sqrt(rsq); F_FLOAT evdwl = e_zbl(r, itype, jtype); evdwl += d_sw5(itype,jtype); From b69e7e03fd5a72287618163bb835e10820010b99 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 19:07:59 -0400 Subject: [PATCH 316/332] small fix --- src/utils.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils.h b/src/utils.h index 8e4a6cc17a..3b85824a68 100644 --- a/src/utils.h +++ b/src/utils.h @@ -331,7 +331,7 @@ namespace utils { void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error); - /*! Same as bounds(), but supports type labels in addition + /*! Same as utils::bounds(), but string may be a typelabel * \verbatim embed:rst From 03695ac9b1192100a550c9ba5355d556079a0981 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 19:39:48 -0400 Subject: [PATCH 317/332] remove temporary files --- unittest/force-styles/Testing/Temporary/CTestCostData.txt | 1 - unittest/force-styles/Testing/Temporary/LastTest.log | 3 --- .../force-styles/tests/Testing/Temporary/CTestCostData.txt | 1 - unittest/force-styles/tests/Testing/Temporary/LastTest.log | 3 --- unittest/testing/Temporary/CTestCostData.txt | 1 - unittest/testing/Temporary/LastTest.log | 3 --- 6 files changed, 12 deletions(-) delete mode 100644 unittest/force-styles/Testing/Temporary/CTestCostData.txt delete mode 100644 unittest/force-styles/Testing/Temporary/LastTest.log delete mode 100644 unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt delete mode 100644 unittest/force-styles/tests/Testing/Temporary/LastTest.log delete mode 100644 unittest/testing/Temporary/CTestCostData.txt delete mode 100644 unittest/testing/Temporary/LastTest.log diff --git a/unittest/force-styles/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/Testing/Temporary/CTestCostData.txt deleted file mode 100644 index ed97d539c0..0000000000 --- a/unittest/force-styles/Testing/Temporary/CTestCostData.txt +++ /dev/null @@ -1 +0,0 @@ ---- diff --git a/unittest/force-styles/Testing/Temporary/LastTest.log b/unittest/force-styles/Testing/Temporary/LastTest.log deleted file mode 100644 index 08c5033682..0000000000 --- a/unittest/force-styles/Testing/Temporary/LastTest.log +++ /dev/null @@ -1,3 +0,0 @@ -Start testing: May 22 23:19 EDT ----------------------------------------------------------- -End testing: May 22 23:19 EDT diff --git a/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt b/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt deleted file mode 100644 index ed97d539c0..0000000000 --- a/unittest/force-styles/tests/Testing/Temporary/CTestCostData.txt +++ /dev/null @@ -1 +0,0 @@ ---- diff --git a/unittest/force-styles/tests/Testing/Temporary/LastTest.log b/unittest/force-styles/tests/Testing/Temporary/LastTest.log deleted file mode 100644 index 35e7afb821..0000000000 --- a/unittest/force-styles/tests/Testing/Temporary/LastTest.log +++ /dev/null @@ -1,3 +0,0 @@ -Start testing: May 22 23:26 EDT ----------------------------------------------------------- -End testing: May 22 23:26 EDT diff --git a/unittest/testing/Temporary/CTestCostData.txt b/unittest/testing/Temporary/CTestCostData.txt deleted file mode 100644 index ed97d539c0..0000000000 --- a/unittest/testing/Temporary/CTestCostData.txt +++ /dev/null @@ -1 +0,0 @@ ---- diff --git a/unittest/testing/Temporary/LastTest.log b/unittest/testing/Temporary/LastTest.log deleted file mode 100644 index da81e82de1..0000000000 --- a/unittest/testing/Temporary/LastTest.log +++ /dev/null @@ -1,3 +0,0 @@ -Start testing: May 22 23:25 EDT ----------------------------------------------------------- -End testing: May 22 23:25 EDT From 0b0ec155ca791b18ded1ab08430b7c6741430c1b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 19:40:07 -0400 Subject: [PATCH 318/332] whitespace --- doc/src/pair_dpd_coul_slater_long.rst | 2 +- src/ML-POD/eapod.cpp | 6 +++--- src/ML-POD/fitpod_command.cpp | 2 +- src/ML-POD/fitpod_command.h | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 286fbe3338..82e415b096 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -25,7 +25,7 @@ Examples .. code-block:: LAMMPS pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0 - + pair_coeff 1 1 78.0 4.5 # not charged by default pair_coeff 2 2 78.0 4.5 yes diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index a1171bbb5a..7af45c3866 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -1447,7 +1447,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1490,7 +1490,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *x, Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj @@ -1547,7 +1547,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *probd Njmax = Nj; free_temp_memory(); allocate_temp_memory(Njmax); - if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); + if (comm->me == 0) utils::logmesg(lmp, "reallocate temporary memory with Njmax = %d ...\n", Njmax); } double *rij = &tmpmem[0]; // 3*Nj diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index e70c5b2cbe..ee9d64bab5 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1291,7 +1291,7 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) { if (comm->me == 0) utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); - + int nComponents = fastpodptr->nComponents; int Mdesc = fastpodptr->Mdesc; int nClusters = fastpodptr->nClusters; diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index af041791ef..96e726e0af 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -139,7 +139,7 @@ private: neighborstruct nb; class EAPOD *fastpodptr; - // functions for collecting/collating arrays + // functions for collecting/collating arrays void podCumsum(int *output, int *input, int length); double podArrayNorm(double *a, int n); double podArrayErrorNorm(double *a, double *b, int n); From e5250a76acb1ec1e695c3be334d687c948d708a9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 20:07:34 -0400 Subject: [PATCH 319/332] apply clang-format --- src/ML-POD/compute_pod_atom.h | 16 +-- src/ML-POD/compute_pod_global.h | 16 +-- src/ML-POD/compute_pod_local.h | 16 +-- src/ML-POD/compute_podd_atom.h | 16 +-- src/ML-POD/eapod.h | 168 ++++++++++++++++---------------- src/ML-POD/pair_pod.h | 144 +++++++++++++-------------- 6 files changed, 191 insertions(+), 185 deletions(-) diff --git a/src/ML-POD/compute_pod_atom.h b/src/ML-POD/compute_pod_atom.h index 85c7b69e1e..d2f8a9b993 100644 --- a/src/ML-POD/compute_pod_atom.h +++ b/src/ML-POD/compute_pod_atom.h @@ -32,8 +32,8 @@ class ComputePODAtom : public Compute { void init_list(int, class NeighList *) override; void compute_peratom() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, - double rcutsq, int i); + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); private: @@ -45,14 +45,14 @@ class ComputePODAtom : public Compute { int nij; int nijmax; - double *tmpmem; // temporary memory - double *rij; // (xj - xi) for all pairs (I, J) + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) char **elements; int *map; - int *ai; // IDs of atoms I for all pairs (I, J) - int *aj; // IDs of atoms J for all pairs (I, J) - int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) }; } // namespace LAMMPS_NS diff --git a/src/ML-POD/compute_pod_global.h b/src/ML-POD/compute_pod_global.h index 9b0da8e5dc..b637be59d9 100644 --- a/src/ML-POD/compute_pod_global.h +++ b/src/ML-POD/compute_pod_global.h @@ -32,8 +32,8 @@ class ComputePODGlobal : public Compute { void init_list(int, class NeighList *) override; void compute_array() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, - double rcutsq, int i); + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); private: @@ -44,14 +44,14 @@ class ComputePODGlobal : public Compute { int nij; int nijmax; - double *tmpmem; // temporary memory - double *rij; // (xj - xi) for all pairs (I, J) + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) char **elements; int *map; - int *ai; // IDs of atoms I for all pairs (I, J) - int *aj; // IDs of atoms J for all pairs (I, J) - int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) }; } // namespace LAMMPS_NS diff --git a/src/ML-POD/compute_pod_local.h b/src/ML-POD/compute_pod_local.h index 7fad8f1151..3d8137271a 100644 --- a/src/ML-POD/compute_pod_local.h +++ b/src/ML-POD/compute_pod_local.h @@ -32,8 +32,8 @@ class ComputePODLocal : public Compute { void init_list(int, class NeighList *) override; void compute_array() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, - double rcutsq, int i); + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); private: @@ -44,14 +44,14 @@ class ComputePODLocal : public Compute { int nij; int nijmax; - double *tmpmem; // temporary memory - double *rij; // (xj - xi) for all pairs (I, J) + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) char **elements; int *map; - int *ai; // IDs of atoms I for all pairs (I, J) - int *aj; // IDs of atoms J for all pairs (I, J) - int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) }; } // namespace LAMMPS_NS diff --git a/src/ML-POD/compute_podd_atom.h b/src/ML-POD/compute_podd_atom.h index 5320ce836f..60802803ce 100644 --- a/src/ML-POD/compute_podd_atom.h +++ b/src/ML-POD/compute_podd_atom.h @@ -32,8 +32,8 @@ class ComputePODDAtom : public Compute { void init_list(int, class NeighList *) override; void compute_peratom() override; double memory_usage() override; - void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh, - double rcutsq, int i); + void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, + int *numneigh, double rcutsq, int i); void map_element2type(int narg, char **arg, int nelements); private: @@ -45,14 +45,14 @@ class ComputePODDAtom : public Compute { int nij; int nijmax; - double *tmpmem; // temporary memory - double *rij; // (xj - xi) for all pairs (I, J) + double *tmpmem; // temporary memory + double *rij; // (xj - xi) for all pairs (I, J) char **elements; int *map; - int *ai; // IDs of atoms I for all pairs (I, J) - int *aj; // IDs of atoms J for all pairs (I, J) - int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) }; } // namespace LAMMPS_NS diff --git a/src/ML-POD/eapod.h b/src/ML-POD/eapod.h index 64008f3137..4afac0f313 100644 --- a/src/ML-POD/eapod.h +++ b/src/ML-POD/eapod.h @@ -25,26 +25,26 @@ #define DPOSV dposv_ extern "C" { - double DDOT(int *, double *, int *, double *, int *); - void DGEMV(char *, int *, int *, double *, double *, int *, double *, int *, double *, double *, - int *); - void DGEMM(char *, char *, int *, int *, int *, double *, double *, int *, double *, int *, - double *, double *, int *); - void DGETRF(int *, int *, double *, int *, int *, int *); - void DGETRI(int *, double *, int *, int *, double *, int *, int *); - void DSYEV(char *, char *, int *, double *, int *, double *, double *, int *, int *); - void DPOSV(char *, int *, int *, double *, int *, double *, int *, int *); +double DDOT(int *, double *, int *, double *, int *); +void DGEMV(char *, int *, int *, double *, double *, int *, double *, int *, double *, double *, + int *); +void DGEMM(char *, char *, int *, int *, int *, double *, double *, int *, double *, int *, + double *, double *, int *); +void DGETRF(int *, int *, double *, int *, int *, int *); +void DGETRI(int *, double *, int *, int *, double *, int *, int *); +void DSYEV(char *, char *, int *, double *, int *, double *, double *, int *, int *); +void DPOSV(char *, int *, int *, double *, int *, double *, int *, int *); } namespace LAMMPS_NS { class EAPOD : protected Pointers { -private: + private: int indexmap3(int *indx, int n1, int n2, int n3, int N1, int N2); - int crossindices(int *dabf1, int nabf1, int nrbf1, int nebf1, - int *dabf2, int nabf2, int nrbf2, int nebf2, int dabf12, int nrbf12); - int crossindices(int *ind1, int *ind2, int *dabf1, int nabf1, int nrbf1, int nebf1, - int *dabf2, int nabf2, int nrbf2, int nebf2, int dabf12, int nrbf12); + int crossindices(int *dabf1, int nabf1, int nrbf1, int nebf1, int *dabf2, int nabf2, int nrbf2, + int nebf2, int dabf12, int nrbf12); + int crossindices(int *ind1, int *ind2, int *dabf1, int nabf1, int nrbf1, int nebf1, int *dabf2, + int nabf2, int nrbf2, int nebf2, int dabf12, int nrbf12); void init3bodyarray(int *np, int *pq, int *pc, int Pa3); @@ -60,17 +60,19 @@ private: void eigenvaluedecomposition(double *Phi, double *Lambda, int N); - void myneighbors(double *rij, double *x, int *ai, int *aj, int *ti, int *tj, - int *jlist, int *pairnumsum, int *atomtype, int *alist, int i); + void myneighbors(double *rij, double *x, int *ai, int *aj, int *ti, int *tj, int *jlist, + int *pairnumsum, int *atomtype, int *alist, int i); - void radialbasis(double *rbf, double *rbfx, double *rbfy, double *rbfz, double *rij, double *besselparams, double rin, - double rmax, int besseldegree, int inversedegree, int nbesselpars, int N); + void radialbasis(double *rbf, double *rbfx, double *rbfy, double *rbfz, double *rij, + double *besselparams, double rin, double rmax, int besseldegree, + int inversedegree, int nbesselpars, int N); - void angularbasis(double *abf, double *abfx, double *abfy, double *abfz, double *rij, double *tm, int *pq, int N, int K); + void angularbasis(double *abf, double *abfx, double *abfy, double *abfz, double *rij, double *tm, + int *pq, int N, int K); - void radialangularbasis(double *sumU, double *U, double *Ux, double *Uy, double *Uz, - double *rbf, double *rbfx, double *rbfy, double *rbfz, double *abf, - double *abfx, double *abfy, double *abfz, int *atomtype, int N, int K, int M, int Ne); + void radialangularbasis(double *sumU, double *U, double *Ux, double *Uy, double *Uz, double *rbf, + double *rbfx, double *rbfy, double *rbfz, double *abf, double *abfx, + double *abfy, double *abfz, int *atomtype, int N, int K, int M, int Ne); void MatMul(double *c, double *a, double *b, int r1, int c1, int c2); @@ -80,19 +82,18 @@ private: void mvproduct(double *fij, double *c, double *dd, int N, int ndesc); -public: + public: std::vector species; double rin; double rcut; int true4BodyDesc; - - int nelements; // number of elements + int nelements; // number of elements int pbc[3]; - int *elemindex ; + int *elemindex; - int onebody; // one-body descriptors + int onebody; // one-body descriptors int besseldegree; int inversedegree; int pdegree[2]; @@ -100,44 +101,45 @@ public: int timing; double comptime[20]; double besselparams[3]; - double *Phi ; // eigenvectors - double *Lambda ; // eigenvalues - double *coeff; // coefficients + double *Phi; // eigenvectors + double *Lambda; // eigenvalues + double *coeff; // coefficients //double *newcoeff ; // coefficients double *tmpmem; // environmental variables - int nClusters; // number of environment clusters - int nComponents; // number of principal components + int nClusters; // number of environment clusters + int nComponents; // number of principal components //int nNeighbors; // numbe of neighbors - int Mdesc; // number of base descriptors + int Mdesc; // number of base descriptors - double *Proj; // PCA Projection matrix - double *Centroids; // centroids of the clusters - double *bd; // base descriptors - double *bdd; // derivatives of the base descriptors with respect to the atomic positions - double *pd; // multi-environment descriptors - double *pdd; // derivative of the multi-environment descriptors with respect to the atomic positions + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors + double *bdd; // derivatives of the base descriptors with respect to the atomic positions + double *pd; // multi-environment descriptors + double * + pdd; // derivative of the multi-environment descriptors with respect to the atomic positions - int nproj; // number of elements in projection matrix (nComponents * Mdesc * nelements) - int ncentroids; // number of centroids (nComponents * nClusters * nelements) + int nproj; // number of elements in projection matrix (nComponents * Mdesc * nelements) + int ncentroids; // number of centroids (nComponents * nClusters * nelements) int Njmax; - int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) - int nCoeffAll; // number of coefficients for all elements = (nl1 + Mdesc*nClusters)*nelements - int ncoeff; // number of coefficients in the input file - int ns; // number of snapshots for radial basis functions - int nd1, nd2, nd3, nd4, nd5, nd6, nd7, nd; // number of global descriptors - int nl1, nl2, nl3, nl4, nl5, nl6, nl7, nl; // number of local descriptors - int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions - int nabf3, nabf4; // number of angular basis functions - int P3, P4; // angular polynomial degrees - int K3, K4, Q4; // number of monomials - int *pn3, *pq3, *pc3; // arrays to compute 3-body angular basis functions - int *pq4, *pa4, *pb4, *pc4; // arrays to compute 3-body angular basis functions + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int nCoeffAll; // number of coefficients for all elements = (nl1 + Mdesc*nClusters)*nelements + int ncoeff; // number of coefficients in the input file + int ns; // number of snapshots for radial basis functions + int nd1, nd2, nd3, nd4, nd5, nd6, nd7, nd; // number of global descriptors + int nl1, nl2, nl3, nl4, nl5, nl6, nl7, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int P3, P4; // angular polynomial degrees + int K3, K4, Q4; // number of monomials + int *pn3, *pq3, *pc3; // arrays to compute 3-body angular basis functions + int *pq4, *pa4, *pb4, *pc4; // arrays to compute 3-body angular basis functions int *tmpint; - int nintmem; // number of integers in tmpint array - int ndblmem; // number of doubles in tmpmem array + int nintmem; // number of integers in tmpint array + int ndblmem; // number of doubles in tmpmem array // four-body descriptors int *ind23, *ind32, nrbf23, nabf23, P23, n23, n32, nl23, nd23; @@ -174,62 +176,64 @@ public: void mknewcoeff(double *c, int nc); void twobodydesc(double *d2, double *rbf, int *tj, int N); - void twobodydescderiv(double *d2, double *dd2, double *rbf, double *rbfx, - double *rbfy, double *rbfz, int *tj, int N); - void twobody_forces(double *fij, double *cb2, double *rbfx, double *rbfy, double *rbfz, int *tj, int Nj); + void twobodydescderiv(double *d2, double *dd2, double *rbf, double *rbfx, double *rbfy, + double *rbfz, int *tj, int N); + void twobody_forces(double *fij, double *cb2, double *rbfx, double *rbfy, double *rbfz, int *tj, + int Nj); void threebodydesc(double *d3, double *sumU); void threebodydescderiv(double *dd3, double *sumU, double *Ux, double *Uy, double *Uz, - int *atomtype, int N); + int *atomtype, int N); void threebody_forcecoeff(double *fb3, double *cb3, double *sumU); void fourbodydesc(double *d4, double *sumU); void fourbodydescderiv(double *d4, double *dd4, double *sumU, double *Ux, double *Uy, double *Uz, - int *atomtype, int N); + int *atomtype, int N); void fourbody_forcecoeff(double *fb4, double *cb4, double *sumU); - void allbody_forces(double *fij, double *forcecoeff, double *rbf, double *rbfx, double *rbfy, double *rbfz, - double *abf, double *abfx, double *abfy, double *abfz, int *tj, int Nj); - void allbody_forces(double *fij, double *forcecoeff, double *Ux, double *Uy, double *Uz, int *tj, int Nj); + void allbody_forces(double *fij, double *forcecoeff, double *rbf, double *rbfx, double *rbfy, + double *rbfz, double *abf, double *abfx, double *abfy, double *abfz, int *tj, + int Nj); + void allbody_forces(double *fij, double *forcecoeff, double *Ux, double *Uy, double *Uz, int *tj, + int Nj); - void descriptors(double *gd, double *gdd, double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, - int *jlist, int *pairnumsum, int natom); + void descriptors(double *gd, double *gdd, double *basedesc, double *probdesc, double *x, + int *atomtype, int *alist, int *jlist, int *pairnumsum, int natom); void descriptors(double *gd, double *gdd, double *basedesc, double *x, int *atomtype, int *alist, - int *jlist, int *pairnumsum, int natom); + int *jlist, int *pairnumsum, int natom); - void peratombase_descriptors(double *bd, double *bdd, double *rij, double *temp, - int *tj, int Nj); + void peratombase_descriptors(double *bd, double *bdd, double *rij, double *temp, int *tj, int Nj); double peratombase_coefficients(double *cb, double *bd, int *ti); double peratom_environment_descriptors(double *cb, double *bd, double *tm, int *ti); - void peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, double *tmp, int elem, int nNeighbors); + void peratomenvironment_descriptors(double *P, double *dP_dR, double *B, double *dB_dR, + double *tmp, int elem, int nNeighbors); - void base_descriptors(double *basedesc, double *x, int *atomtype, int *alist, - int *jlist, int *pairnumsum, int natom); + void base_descriptors(double *basedesc, double *x, int *atomtype, int *alist, int *jlist, + int *pairnumsum, int natom); void descriptors(double *basedesc, double *probdesc, double *x, int *atomtype, int *alist, - int *jlist, int *pairnumsum, int natom); + int *jlist, int *pairnumsum, int natom); double peratomenergyforce(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); double peratomenergyforce2(double *fij, double *rij, double *temp, int *ti, int *tj, int Nj); - double energyforce(double *force, double *x, int *atomtype, int *alist, - int *jlist, int *pairnumsum, int natom); + double energyforce(double *force, double *x, int *atomtype, int *alist, int *jlist, + int *pairnumsum, int natom); - void tallyforce(double *force, double *fij, int *ai, int *aj, int N); + void tallyforce(double *force, double *fij, int *ai, int *aj, int N); - void fourbodydesc23(double* d23, double* d2, double *d3); - void fourbodydescderiv23(double* dd23, double* d2, double *d3, double* dd2, double *dd3, int N); + void fourbodydesc23(double *d23, double *d2, double *d3); + void fourbodydescderiv23(double *dd23, double *d2, double *d3, double *dd2, double *dd3, int N); void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12); - void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, - int *ind1, int *ind2, int n12, int N); - void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, - double *d2, int *ind1, int *ind2, int n12); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, + int *ind2, int n12, int N); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, double *d2, int *ind1, + int *ind2, int n12); }; } // namespace LAMMPS_NS #endif - diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h index c41de91e9e..fe1b9ab024 100644 --- a/src/ML-POD/pair_pod.h +++ b/src/ML-POD/pair_pod.h @@ -25,7 +25,7 @@ PairStyle(pod,PairPOD); namespace LAMMPS_NS { class PairPOD : public Pair { -public: + public: PairPOD(class LAMMPS *); ~PairPOD() override; void compute(int, int) override; @@ -36,14 +36,16 @@ public: double init_one(int, int) override; double memory_usage() override; - void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, - double rcutsq, int i); - void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1); - void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, - double rcutsq, int i1); + void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, + int **firstneigh, int *atomtype, int *map, int *numneigh, double rcutsq, + int i); + void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, + int i1); + void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, + int *numneigh, double rcutsq, int i1); void tallyenergy(double *ei, int istart, int Ni); void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); - void tallyforce(double **force, double *fij, int *ai, int *aj, int N); + void tallyforce(double **force, double *fij, int *ai, int *aj, int N); void divideInterval(int *intervals, int N, int M); int calculateNumberOfIntervals(int N, int intervalSize); int numberOfNeighbors(); @@ -63,13 +65,13 @@ public: void fourbodydesc(double *d4, int Ni); void fourbodydescderiv(double *dd4, int Nij); void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); - void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, - int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); + void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, int *ind1, + int *ind2, int *idxi, int n12, int Ni, int Nij); void blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int Nij); void blockatomenergyforce(double *ei, double *fij, int Ni, int Nij); - void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, - double *d2, int *ind1, int *ind2, int n12, int Ni); + void crossdesc_reduction(double *cb1, double *cb2, double *c12, double *d1, double *d2, int *ind1, + int *ind2, int n12, int Ni); void blockatom_base_descriptors(double *bd1, int Ni, int Nij); void blockatom_base_coefficients(double *ei, double *cb, double *B, int Ni); void blockatom_environment_descriptors(double *ei, double *cb, double *B, int Ni); @@ -89,79 +91,79 @@ public: void saveintmatrix2binfile(std::string filename, int *A, int nrows, int ncols); void savedatafordebugging(); -protected: + protected: class EAPOD *fastpodptr; virtual void allocate(); void grow_atoms(int Ni); void grow_pairs(int Nij); - int atomBlockSize; // size of each atom block - int nAtomBlocks; // number of atoms blocks - int atomBlocks[101]; // atom blocks + int atomBlockSize; // size of each atom block + int nAtomBlocks; // number of atoms blocks + int atomBlocks[101]; // atom blocks - int ni; // total number of atoms i - int nij; // total number of pairs (i,j) - int nimax; // maximum number of atoms i - int nijmax; // maximum number of pairs (i,j) + int ni; // total number of atoms i + int nij; // total number of pairs (i,j) + int nimax; // maximum number of atoms i + int nijmax; // maximum number of pairs (i,j) - int nelements; // number of elements - int onebody; // one-body descriptors - int besseldegree; // degree of Bessel functions - int inversedegree; // degree of inverse functions - int nbesselpars; // number of Bessel parameters - int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) - int ns; // number of snapshots for radial basis functions - int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors - int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions - int nabf3, nabf4; // number of angular basis functions - int K3, K4, Q4; // number of monomials + int nelements; // number of elements + int onebody; // one-body descriptors + int besseldegree; // degree of Bessel functions + int inversedegree; // degree of inverse functions + int nbesselpars; // number of Bessel parameters + int nCoeffPerElement; // number of coefficients per element = (nl1 + Mdesc*nClusters) + int ns; // number of snapshots for radial basis functions + int nl1, nl2, nl3, nl4, nl23, nl33, nl34, nl44, nl; // number of local descriptors + int nrbf2, nrbf3, nrbf4, nrbfmax; // number of radial basis functions + int nabf3, nabf4; // number of angular basis functions + int K3, K4, Q4; // number of monomials // environmental variables - int nClusters; // number of environment clusters - int nComponents; // number of principal components - int Mdesc; // number of base descriptors + int nClusters; // number of environment clusters + int nComponents; // number of principal components + int Mdesc; // number of base descriptors - double rin; // inner cut-off radius - double rcut; // outer cut-off radius - double rmax; // rcut - rin + double rin; // inner cut-off radius + double rcut; // outer cut-off radius + double rmax; // rcut - rin - double *rij; // (xj - xi) for all pairs (I, J) - double *fij; // force for all pairs (I, J) - double *ei; // energy for each atom I - int *typeai; // types of atoms I only - int *numij; // number of pairs (I, J) for each atom I - int *idxi; // storing linear indices of atom I for all pairs (I, J) - int *ai; // IDs of atoms I for all pairs (I, J) - int *aj; // IDs of atoms J for all pairs (I, J) - int *ti; // types of atoms I for all pairs (I, J) - int *tj; // types of atoms J for all pairs (I, J) + double *rij; // (xj - xi) for all pairs (I, J) + double *fij; // force for all pairs (I, J) + double *ei; // energy for each atom I + int *typeai; // types of atoms I only + int *numij; // number of pairs (I, J) for each atom I + int *idxi; // storing linear indices of atom I for all pairs (I, J) + int *ai; // IDs of atoms I for all pairs (I, J) + int *aj; // IDs of atoms J for all pairs (I, J) + int *ti; // types of atoms I for all pairs (I, J) + int *tj; // types of atoms J for all pairs (I, J) double besselparams[3]; - double *Phi ; // eigenvectors matrix ns x ns - double *rbf; // radial basis functions nij x nrbfmax - double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax - double *rbfy; // y-derivatives of radial basis functions nij x nrbfmax - double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax - double *abf; // angular basis functions nij x K3 - double *abfx; // x-derivatives of angular basis functions nij x K3 - double *abfy; // y-derivatives of angular basis functions nij x K3 - double *abfz; // z-derivatives of angular basis functions nij x K3 - double *abftm ; // angular basis functions 4 x K3 - double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements - double *forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements - double *Proj; // PCA Projection matrix - double *Centroids; // centroids of the clusters - double *bd; // base descriptors ni x Mdesc - double *cb; // force coefficients for base descriptors ni x Mdesc - double *pd; // environment probability descriptors ni x nClusters - double *bdd; // base descriptors derivatives 3 x nij x Mdesc - double *pdd; // environment probability descriptors derivatives 3 x nij x nClusters - double *coefficients; // coefficients nCoeffPerElement x nelements - int *pq3, *pn3, *pc3; // arrays to compute 3-body angular basis functions - int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions - int *ind33l, *ind33r; // nl33 - int *ind34l, *ind34r; // nl34 - int *ind44l, *ind44r; // nl44 + double *Phi; // eigenvectors matrix ns x ns + double *rbf; // radial basis functions nij x nrbfmax + double *rbfx; // x-derivatives of radial basis functions nij x nrbfmax + double *rbfy; // y-derivatives of radial basis functions nij x nrbfmax + double *rbfz; // z-derivatives of radial basis functions nij x nrbfmax + double *abf; // angular basis functions nij x K3 + double *abfx; // x-derivatives of angular basis functions nij x K3 + double *abfy; // y-derivatives of angular basis functions nij x K3 + double *abfz; // z-derivatives of angular basis functions nij x K3 + double *abftm; // angular basis functions 4 x K3 + double *sumU; // sum of radial basis functions ni x K3 x nrbfmax x nelements + double *forcecoeff; // force coefficients ni x K3 x nrbfmax x nelements + double *Proj; // PCA Projection matrix + double *Centroids; // centroids of the clusters + double *bd; // base descriptors ni x Mdesc + double *cb; // force coefficients for base descriptors ni x Mdesc + double *pd; // environment probability descriptors ni x nClusters + double *bdd; // base descriptors derivatives 3 x nij x Mdesc + double *pdd; // environment probability descriptors derivatives 3 x nij x nClusters + double *coefficients; // coefficients nCoeffPerElement x nelements + int *pq3, *pn3, *pc3; // arrays to compute 3-body angular basis functions + int *pa4, *pb4, *pc4; // arrays to compute 4-body angular basis functions + int *ind33l, *ind33r; // nl33 + int *ind34l, *ind34r; // nl34 + int *ind44l, *ind44r; // nl44 int *elemindex; bool peratom_warn; // print warning about missing per-atom energies or stresses From baaa9dbedd762c6095b181950dc998fd9dab8956 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 20:18:37 -0400 Subject: [PATCH 320/332] move initializers for structs from header file to implementation, add constructors --- src/ML-POD/fitpod_command.cpp | 1347 ++++++++++++++++++--------------- src/ML-POD/fitpod_command.h | 167 ++-- 2 files changed, 811 insertions(+), 703 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ee9d64bab5..ba7ffeba3a 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -15,7 +15,6 @@ Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL) ------------------------------------------------------------------------- */ - #include "fitpod_command.h" #include "comm.h" @@ -28,8 +27,8 @@ #include #include #include -#include #include +#include #include "eapod.h" @@ -39,20 +38,79 @@ using MathSpecial::powint; static constexpr int MAXLINE = 1024; static constexpr double SMALL = 1.0e-10; +FitPOD::datastruct::datastruct() : + file_format("extxyz"), file_extension("xyz"), filenametag("pod"), group_weight_type("global"), + lattice(nullptr), energy(nullptr), stress(nullptr), position(nullptr), force(nullptr), + atomtype(nullptr), we(nullptr), wf(nullptr), + fitting_weights{100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10} +{ + training = 1; + normalizeenergy = 1; + training_analysis = 1; + test_analysis = 1; + training_calculation = 0; + test_calculation = 0; + randomize = 1; + precision = 8; + fraction = 1.0; +} + +void FitPOD::datastruct::copydatainfo(datastruct &data) const +{ + data.data_path = data_path; + data.file_format = file_format; + data.file_extension = file_extension; + data.data_files = data_files; + data.filenametag = filenametag; + data.filenames = filenames; + data.training_analysis = training_analysis; + data.test_analysis = test_analysis; + data.training_calculation = training_calculation; + data.test_calculation = test_calculation; + data.fraction = fraction; + data.randomize = randomize; + data.precision = precision; + data.training = training; + data.normalizeenergy = normalizeenergy; + for (int i = 0; i < 12; i++) data.fitting_weights[i] = fitting_weights[i]; + data.we_map = we_map; + data.wf_map = wf_map; +} + +FitPOD::neighborstruct::neighborstruct() : + alist(nullptr), pairnum(nullptr), pairnum_cumsum(nullptr), pairlist(nullptr), y(nullptr) +{ + natom_max = 0; + sze = 0; + sza = 0; + szy = 0; + szp = 0; +} + +FitPOD::descriptorstruct::descriptorstruct() : + bd(nullptr), pd(nullptr), gd(nullptr), gdd(nullptr), A(nullptr), b(nullptr), c(nullptr) +{ + szd = 0; + nCoeffAll = 0; + nClusters = 0; +} + FitPOD::FitPOD(LAMMPS *_lmp) : Command(_lmp), fastpodptr(nullptr) { + save_descriptors = 0; + compute_descriptors = 0; } void FitPOD::command(int narg, char **arg) { if (narg < 2) utils::missing_cmd_args(FLERR, "fitpod", error); - std::string pod_file = std::string(arg[0]); // pod input file - std::string data_file = std::string(arg[1]); // data input file - std::string coeff_file, proj_file, cent_file; // coefficient input files + std::string pod_file = std::string(arg[0]); // pod input file + std::string data_file = std::string(arg[1]); // data input file + std::string coeff_file, proj_file, cent_file; // coefficient input files if (narg > 2) - coeff_file = std::string(arg[2]); // coefficient input file + coeff_file = std::string(arg[2]); // coefficient input file else coeff_file = ""; @@ -62,9 +120,13 @@ void FitPOD::command(int narg, char **arg) desc.nClusters = fastpodptr->nClusters; read_data_files(data_file, fastpodptr->species); - estimate_memory_neighborstruct(traindata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); - estimate_memory_neighborstruct(testdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); - if (desc.nClusters > 1) estimate_memory_neighborstruct(envdata, fastpodptr->pbc, fastpodptr->rcut, fastpodptr->nelements); + estimate_memory_neighborstruct(traindata, fastpodptr->pbc, fastpodptr->rcut, + fastpodptr->nelements); + estimate_memory_neighborstruct(testdata, fastpodptr->pbc, fastpodptr->rcut, + fastpodptr->nelements); + if (desc.nClusters > 1) + estimate_memory_neighborstruct(envdata, fastpodptr->pbc, fastpodptr->rcut, + fastpodptr->nelements); allocate_memory_neighborstruct(); estimate_memory_fastpod(traindata); estimate_memory_fastpod(testdata); @@ -74,42 +136,42 @@ void FitPOD::command(int narg, char **arg) if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { environment_cluster_calculation(envdata); - memory->destroy(envdata.lattice); - memory->destroy(envdata.energy); - memory->destroy(envdata.stress); - memory->destroy(envdata.position); - memory->destroy(envdata.force); - memory->destroy(envdata.atomtype); - memory->destroy(envdata.we); - memory->destroy(envdata.wf); + memory->destroy(envdata.lattice); + memory->destroy(envdata.energy); + memory->destroy(envdata.stress); + memory->destroy(envdata.position); + memory->destroy(envdata.force); + memory->destroy(envdata.atomtype); + memory->destroy(envdata.we); + memory->destroy(envdata.wf); } - if (compute_descriptors==0) { + if (compute_descriptors == 0) { // compute POD coefficients using least-squares method if (coeff_file == "") { least_squares_fit(traindata); - if (comm->me == 0) { // save coefficients into a text file - std::string filename = traindata.filenametag + "_coefficients" + ".pod"; + if (comm->me == 0) { // save coefficients into a text file + std::string filename = traindata.filenametag + "_coefficients" + ".pod"; FILE *fp = fopen(filename.c_str(), "w"); int nCoeffAll = desc.nCoeffAll; - int n1 = 0, n2=0; + int n1 = 0, n2 = 0; if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { - n1 = fastpodptr->nComponents*fastpodptr->Mdesc*fastpodptr->nelements; - n2 = fastpodptr->nComponents*fastpodptr->nClusters*fastpodptr->nelements; + n1 = fastpodptr->nComponents * fastpodptr->Mdesc * fastpodptr->nelements; + n2 = fastpodptr->nComponents * fastpodptr->nClusters * fastpodptr->nelements; } fmt::print(fp, "model_coefficients: {} {} {}\n", nCoeffAll, n1, n2); for (int count = 0; count < nCoeffAll; count++) { - fmt::print(fp, "{:<10.{}f}\n", desc.c[count], traindata.precision); + fmt::print(fp, "{:<10.{}f}\n", desc.c[count], traindata.precision); } for (int count = 0; count < n1; count++) { - fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Proj[count], 14); + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Proj[count], 14); } for (int count = 0; count < n2; count++) { - fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Centroids[count], 14); + fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Centroids[count], 14); } fclose(fp); } @@ -117,32 +179,52 @@ void FitPOD::command(int narg, char **arg) // calculate errors for the training data set - if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) ) + if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1)) error_analysis(traindata, desc.c); //error->all(FLERR, "stop after error_analysis"); // calculate energy and force for the training data set - if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) + if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1)) energyforce_calculation(traindata); - if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0))) - { + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && + (traindata.fraction == 1.0))) { // calculate errors for the test data set - if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) { + if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && + (testdata.fraction > 0)) { error_analysis(testdata, desc.c); } // calculate energy and force for the test data set - if ((testdata.test_analysis) && (testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) + if ((testdata.test_analysis) && (testdata.test_calculation) && + ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0)) energyforce_calculation(testdata); // deallocate testing data - if ((int) testdata.data_path.size() > 1 && (testdata.test_analysis) && (testdata.fraction > 0) ){ + if ((int) testdata.data_path.size() > 1 && (testdata.test_analysis) && + (testdata.fraction > 0)) { + memory->destroy(testdata.lattice); + memory->destroy(testdata.energy); + memory->destroy(testdata.stress); + memory->destroy(testdata.position); + memory->destroy(testdata.force); + memory->destroy(testdata.atomtype); + memory->destroy(testdata.we); + memory->destroy(testdata.wf); + } + } + } else if (compute_descriptors > 0) { + // compute and save POD descriptors + descriptors_calculation(traindata); + + if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0))) { + if ((int) testdata.data_path.size() > 1) { + descriptors_calculation(testdata); memory->destroy(testdata.lattice); memory->destroy(testdata.energy); memory->destroy(testdata.stress); @@ -154,29 +236,10 @@ void FitPOD::command(int narg, char **arg) } } } - else if (compute_descriptors>0) { - // compute and save POD descriptors - descriptors_calculation(traindata); - - if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0))) - { - if ((int) testdata.data_path.size() > 1){ - descriptors_calculation(testdata); - memory->destroy(testdata.lattice); - memory->destroy(testdata.energy); - memory->destroy(testdata.stress); - memory->destroy(testdata.position); - memory->destroy(testdata.force); - memory->destroy(testdata.atomtype); - memory->destroy(testdata.we); - memory->destroy(testdata.wf); - } - } - } // deallocate training data - if ((int) traindata.data_path.size() > 1){ + if ((int) traindata.data_path.size() > 1) { memory->destroy(traindata.lattice); memory->destroy(traindata.energy); memory->destroy(traindata.stress); @@ -208,11 +271,12 @@ void FitPOD::command(int narg, char **arg) } int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, - std::string &file_extension, std::string &env_path, std::string &test_path, - std::string &training_path, std::string &filenametag, - const std::string &data_file, std::string &group_weight_type, - std::unordered_map &we_map, - std::unordered_map &wf_map) + std::string &file_extension, std::string &env_path, + std::string &test_path, std::string &training_path, + std::string &filenametag, const std::string &data_file, + std::string &group_weight_type, + std::unordered_map &we_map, + std::unordered_map &wf_map) { int precision = 8; @@ -220,33 +284,33 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, FILE *fpdata; if (comm->me == 0) { - fpdata = utils::open_potential(datafilename,lmp,nullptr); + fpdata = utils::open_potential(datafilename, lmp, nullptr); if (fpdata == nullptr) - error->one(FLERR,"Cannot open training data file {}: ", datafilename, utils::getsyserror()); + error->one(FLERR, "Cannot open training data file {}: ", datafilename, utils::getsyserror()); } // loop through lines of training data file and parse keywords - char line[MAXLINE],*ptr; + char line[MAXLINE], *ptr; int eof = 0; while (true) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpdata); + ptr = fgets(line, MAXLINE, fpdata); if (ptr == nullptr) { eof = 1; fclose(fpdata); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // words = ptrs to all words in line // strip single and double quotes from words std::vector words; try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } @@ -255,26 +319,40 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, auto keywd = words[0]; - if (words.size() != 2) - error->one(FLERR,"Improper POD data file.", utils::getsyserror()); + if (words.size() != 2) error->one(FLERR, "Improper POD data file.", utils::getsyserror()); // settings for fitting weights - if (keywd == "fitting_weight_energy") fitting_weights[0] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fitting_weight_force") fitting_weights[1] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fitting_weight_stress") fitting_weights[2] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "error_analysis_for_training_data_set") fitting_weights[3] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "error_analysis_for_test_data_set") fitting_weights[4] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "energy_force_calculation_for_training_data_set") fitting_weights[5] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "energy_force_calculation_for_test_data_set") fitting_weights[6] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fraction_training_data_set") fitting_weights[7] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fraction_test_data_set") fitting_weights[8] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "randomize_training_data_set") fitting_weights[9] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "randomize_test_data_set") fitting_weights[10] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "fitting_regularization_parameter") fitting_weights[11] = utils::numeric(FLERR,words[1],false,lmp); - if (keywd == "precision_for_pod_coefficients") precision = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "save_pod_descriptors") save_descriptors = utils::inumeric(FLERR,words[1],false,lmp); - if (keywd == "compute_pod_descriptors") compute_descriptors = utils::inumeric(FLERR,words[1],false,lmp); + if (keywd == "fitting_weight_energy") + fitting_weights[0] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fitting_weight_force") + fitting_weights[1] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fitting_weight_stress") + fitting_weights[2] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "error_analysis_for_training_data_set") + fitting_weights[3] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "error_analysis_for_test_data_set") + fitting_weights[4] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "energy_force_calculation_for_training_data_set") + fitting_weights[5] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "energy_force_calculation_for_test_data_set") + fitting_weights[6] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fraction_training_data_set") + fitting_weights[7] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fraction_test_data_set") + fitting_weights[8] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "randomize_training_data_set") + fitting_weights[9] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "randomize_test_data_set") + fitting_weights[10] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "fitting_regularization_parameter") + fitting_weights[11] = utils::numeric(FLERR, words[1], false, lmp); + if (keywd == "precision_for_pod_coefficients") + precision = utils::inumeric(FLERR, words[1], false, lmp); + if (keywd == "save_pod_descriptors") + save_descriptors = utils::inumeric(FLERR, words[1], false, lmp); + if (keywd == "compute_pod_descriptors") + compute_descriptors = utils::inumeric(FLERR, words[1], false, lmp); // other settings @@ -287,29 +365,29 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, // group weight table if (keywd == "group_weights") group_weight_type = words[1]; - if (std::strcmp(group_weight_type.c_str(), "table") == 0){ + if (std::strcmp(group_weight_type.c_str(), "table") == 0) { // Read the table as a hash map. // Get next line. if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpdata); + ptr = fgets(line, MAXLINE, fpdata); if (ptr == nullptr) { eof = 1; fclose(fpdata); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // Tokenize. try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } int numwords = words.size(); // Loop over group table entries. - while (numwords == 3){ + while (numwords == 3) { // Insert in map. we_map[words[0]] = utils::numeric(FLERR, words[1], false, lmp); @@ -317,24 +395,23 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, // Get next line. if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpdata); + ptr = fgets(line, MAXLINE, fpdata); if (ptr == nullptr) { eof = 1; fclose(fpdata); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // Tokenize. try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } numwords = words.size(); } - } } @@ -365,7 +442,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format, return precision; } -void FitPOD::get_exyz_files(std::vector& files, std::vector &group_names, +void FitPOD::get_exyz_files(std::vector &files, std::vector &group_names, const std::string &datapath, const std::string &extension) { auto allfiles = platform::list_directory(datapath); @@ -374,24 +451,23 @@ void FitPOD::get_exyz_files(std::vector& files, std::vector& num_atom, int& num_atom_sum, std::string file) +int FitPOD::get_number_atom_exyz(std::vector &num_atom, int &num_atom_sum, std::string file) { std::string filename = std::move(file); FILE *fp; if (comm->me == 0) { - fp = utils::open_potential(filename,lmp,nullptr); + fp = utils::open_potential(filename, lmp, nullptr); if (fp == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); + error->one(FLERR, "Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE],*ptr; + char line[MAXLINE], *ptr; int eof = 0; int num_configs = 0; num_atom_sum = 0; @@ -400,22 +476,22 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, while (true) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); + ptr = fgets(line, MAXLINE, fp); if (ptr == nullptr) { eof = 1; fclose(fp); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // words = ptrs to all words in line // strip single and double quotes from words std::vector words; try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } @@ -424,7 +500,7 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, int natom; if (words.size() == 1) { - natom = utils::inumeric(FLERR,words[0],false,lmp); + natom = utils::inumeric(FLERR, words[0], false, lmp); num_atom.push_back(natom); num_configs += 1; num_atom_sum += natom; @@ -433,37 +509,38 @@ int FitPOD::get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, return num_configs; } -int FitPOD::get_number_atoms(std::vector& num_atom, std::vector &num_atom_sum, std::vector& num_config, std::vector training_files) +int FitPOD::get_number_atoms(std::vector &num_atom, std::vector &num_atom_sum, + std::vector &num_config, std::vector training_files) { - int nfiles = training_files.size(); // number of files + int nfiles = training_files.size(); // number of files int d, n; - for (int i=0; i species, double we_group, double wf_group) +void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, + double *pos, double *forces, int *atomtype, std::string file, + std::vector species, double we_group, double wf_group) { std::string filename = std::move(file); FILE *fp; if (comm->me == 0) { - fp = utils::open_potential(filename,lmp,nullptr); + fp = utils::open_potential(filename, lmp, nullptr); if (fp == nullptr) - error->one(FLERR,"Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); + error->one(FLERR, "Cannot open POD coefficient file {}: ", filename, utils::getsyserror()); } - char line[MAXLINE],*ptr; + char line[MAXLINE], *ptr; int eof = 0; int cfi = 0; int nat = 0; @@ -473,34 +550,36 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou while (true) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); + ptr = fgets(line, MAXLINE, fp); if (ptr == nullptr) { eof = 1; fclose(fp); } } - MPI_Bcast(&eof,1,MPI_INT,0,world); + MPI_Bcast(&eof, 1, MPI_INT, 0, world); if (eof) break; - MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world); // words = ptrs to all words in line // strip single and double quotes from words std::vector words; try { - words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + words = Tokenizer(utils::trim_comment(line), "\"' \t\n\r\f").as_vector(); } catch (TokenizerException &) { // ignore } if (words.size() == 0) continue; - ValueTokenizer text(utils::trim_comment(line),"\"' \t\n\r\f"); + ValueTokenizer text(utils::trim_comment(line), "\"' \t\n\r\f"); if (text.contains("attice")) { // find the word containing "lattice" - auto it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("attice") != std::string::npos; }); + auto it = std::find_if(words.begin(), words.end(), [](const std::string &str) { + return str.find("attice") != std::string::npos; + }); // get index of element from iterator @@ -511,14 +590,14 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou // lattice numbers start at index + 1 for (int k = 0; k < 9; k++) { - lattice[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + lattice[k + 9 * cfi] = utils::numeric(FLERR, words[index + 1 + k], false, lmp); } } else { // lattice numbers start at index + 2 for (int k = 0; k < 9; k++) { - lattice[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + lattice[k + 9 * cfi] = utils::numeric(FLERR, words[index + 2 + k], false, lmp); } } @@ -526,7 +605,9 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou // find the word containing "energy" - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("nergy") != std::string::npos; }); + it = std::find_if(words.begin(), words.end(), [](const std::string &str) { + return str.find("nergy") != std::string::npos; + }); // get index of element from iterator @@ -537,17 +618,19 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou // energy is after "=" inside this string std::size_t found = words[index].find("="); - energy[cfi] = utils::numeric(FLERR,words[index].substr(found+1),false,lmp); + energy[cfi] = utils::numeric(FLERR, words[index].substr(found + 1), false, lmp); } else { // energy is at index + 2 - energy[cfi] = utils::numeric(FLERR,words[index+2],false,lmp); + energy[cfi] = utils::numeric(FLERR, words[index + 2], false, lmp); } // find the word containing "stress" - it = std::find_if(words.begin(), words.end(), [](const std::string& str) { return str.find("tress") != std::string::npos; }); + it = std::find_if(words.begin(), words.end(), [](const std::string &str) { + return str.find("tress") != std::string::npos; + }); // get index of element from iterator @@ -559,14 +642,14 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou // stress numbers start at index + 1 for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+1+k],false,lmp); + stress[k + 9 * cfi] = utils::numeric(FLERR, words[index + 1 + k], false, lmp); } } else { // lattice numbers start at index + 2 for (int k = 0; k < 9; k++) { - stress[k + 9*cfi] = utils::numeric(FLERR,words[index+2+k],false,lmp); + stress[k + 9 * cfi] = utils::numeric(FLERR, words[index + 2 + k], false, lmp); } } } @@ -585,17 +668,15 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou else if (words.size() > 1) { for (int ii = 0; ii < ns; ii++) - if (species[ii] == words[0]) - atomtype[nat] = ii+1; + if (species[ii] == words[0]) atomtype[nat] = ii + 1; - if (compute_descriptors> 0) { + if (compute_descriptors > 0) { for (int k = 0; k < 3; k++) - pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); - } - else { + pos[k + 3 * nat] = utils::numeric(FLERR, words[1 + k], false, lmp); + } else { for (int k = 0; k < 6; k++) { - if (k <= 2) pos[k + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); - if (k > 2 ) forces[k-3 + 3*nat] = utils::numeric(FLERR,words[1+k],false,lmp); + if (k <= 2) pos[k + 3 * nat] = utils::numeric(FLERR, words[1 + k], false, lmp); + if (k > 2) forces[k - 3 + 3 * nat] = utils::numeric(FLERR, words[1 + k], false, lmp); } } @@ -607,22 +688,23 @@ void FitPOD::read_exyz_file(double *lattice, double *stress, double *energy, dou void FitPOD::get_data(datastruct &data, const std::vector &species) { get_exyz_files(data.data_files, data.group_names, data.data_path, data.file_extension); - data.num_atom_sum = get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files); + data.num_atom_sum = + get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files); data.num_config_sum = data.num_atom.size(); size_t maxname = 9; - for (const auto &fname : data.data_files) maxname = MAX(maxname,fname.size()); - maxname -= data.data_path.size()+1; - const std::string sepline(maxname+46, '-'); + for (const auto &fname : data.data_files) maxname = MAX(maxname, fname.size()); + maxname -= data.data_path.size() + 1; + const std::string sepline(maxname + 46, '-'); if (comm->me == 0) - utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n", - sepline, "data file", maxname, sepline); + utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n", sepline, + "data file", maxname, sepline); int i = 0; for (const auto &fname : data.data_files) { - std::string filename = fname.substr(data.data_path.size()+1); + std::string filename = fname.substr(data.data_path.size() + 1); data.filenames.push_back(filename); if (comm->me == 0) - utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n", - filename, maxname, data.num_config[i], data.num_atom_each_file[i]); + utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n", filename, maxname, + data.num_config[i], data.num_atom_each_file[i]); ++i; } if (comm->me == 0) { @@ -633,31 +715,32 @@ void FitPOD::get_data(datastruct &data, const std::vector &species) } if (data.data_files.size() < 1) - error->all(FLERR, "Cannot fit potential without data files. The data paths may not be valid. Please check the data paths in the POD data file."); + error->all(FLERR, + "Cannot fit potential without data files. The data paths may not be valid. Please " + "check the data paths in the POD data file."); int n = data.num_config_sum; - memory->create(data.lattice, 9*n, "fitpod:lattice"); - memory->create(data.stress, 9*n, "fitpod:stress"); + memory->create(data.lattice, 9 * n, "fitpod:lattice"); + memory->create(data.stress, 9 * n, "fitpod:stress"); memory->create(data.energy, n, "fitpod:energy"); // Group weights have same size as energy. memory->create(data.we, n, "fitpod:we"); memory->create(data.wf, n, "fitpod:wf"); n = data.num_atom_sum; - memory->create(data.position, 3*n, "fitpod:position"); - memory->create(data.force, 3*n, "fitpod:force"); + memory->create(data.position, 3 * n, "fitpod:position"); + memory->create(data.force, 3 * n, "fitpod:force"); memory->create(data.atomtype, n, "fitpod:atomtype"); - double we_group, wf_group; // group weights - int nfiles = data.data_files.size(); // number of files + double we_group, wf_group; // group weights + int nfiles = data.data_files.size(); // number of files int nconfigs = 0; int natoms = 0; - for (int i=0; i &species) wf_group = data.fitting_weights[1]; } //utils::logmesg(lmp, "Read xyz file: {}\n", group_name); - read_exyz_file(&data.lattice[9*nconfigs], &data.stress[9*nconfigs], &data.energy[nconfigs], &data.we[nconfigs], &data.wf[nconfigs], - &data.position[3*natoms], &data.force[3*natoms], &data.atomtype[natoms], - data.data_files[i], species, we_group, wf_group); + read_exyz_file(&data.lattice[9 * nconfigs], &data.stress[9 * nconfigs], &data.energy[nconfigs], + &data.we[nconfigs], &data.wf[nconfigs], &data.position[3 * natoms], + &data.force[3 * natoms], &data.atomtype[natoms], data.data_files[i], species, + we_group, wf_group); nconfigs += data.num_config[i]; natoms += data.num_atom_each_file[i]; } @@ -675,22 +759,22 @@ void FitPOD::get_data(datastruct &data, const std::vector &species) int len = data.num_atom.size(); data.num_atom_min = podArrayMin(&data.num_atom[0], len); data.num_atom_max = podArrayMax(&data.num_atom[0], len); - data.num_atom_cumsum.resize(len+1); - podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len+1); + data.num_atom_cumsum.resize(len + 1); + podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len + 1); - data.num_config_cumsum.resize(nfiles+1); - podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles+1); + data.num_config_cumsum.resize(nfiles + 1); + podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles + 1); // convert all structures to triclinic system constexpr int DIM = 3; - double Qmat[DIM*DIM]; - for (int ci=0; ci FitPOD::linspace(int start_in, int end_in, int num_in) int elm; if (num == 0) { return linspaced; } - if (num == 1) - { + if (num == 1) { elm = (int) std::round(start); linspaced.push_back(elm); return linspaced; @@ -729,8 +812,7 @@ std::vector FitPOD::linspace(int start_in, int end_in, int num_in) double delta = (end - start) / (num - 1); - for(int i=0; i < num-1; ++i) - { + for (int i = 0; i < num - 1; ++i) { elm = (int) std::round(start + delta * i); linspaced.push_back(elm); } @@ -746,16 +828,14 @@ std::vector FitPOD::shuffle(int start_in, int end_in, int num_in) int sz = end_in - start_in + 1; std::vector myvector(sz); - for (int i = 0; i shuffle_vec(num_in); - for (int i = 0; i FitPOD::select(int n, double fraction, int randomize) { std::vector selected; - int m = (int) std::round(n*fraction); + int m = (int) std::round(n * fraction); m = MAX(m, 1); - selected = (randomize==1) ? shuffle(1, n, m) : linspace(1, n, m); + selected = (randomize == 1) ? shuffle(1, n, m) : linspace(1, n, m); return selected; } @@ -778,28 +858,30 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) int randomize = data.randomize; if (comm->me == 0) { - if (randomize==1) - utils::logmesg(lmp, "Select {} fraction of the data set at random using shuffle\n", data.fraction); + if (randomize == 1) + utils::logmesg(lmp, "Select {} fraction of the data set at random using shuffle\n", + data.fraction); else - utils::logmesg(lmp, "Select {} fraction of the data set deterministically using linspace\n", data.fraction); + utils::logmesg(lmp, "Select {} fraction of the data set deterministically using linspace\n", + data.fraction); } - int nfiles = data.data_files.size(); // number of files + int nfiles = data.data_files.size(); // number of files std::vector> selected(nfiles); newdata.num_config.resize(nfiles); - newdata.num_config_cumsum.resize(nfiles+1); + newdata.num_config_cumsum.resize(nfiles + 1); newdata.num_atom_each_file.resize(nfiles); for (int file = 0; file < nfiles; file++) { int nconfigs = data.num_config[file]; selected[file] = select(nconfigs, fraction, randomize); - int ns = (int) selected[file].size(); // number of selected configurations + int ns = (int) selected[file].size(); // number of selected configurations newdata.num_config[file] = ns; int num_atom_sum = 0; - for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file - int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; + for (int ii = 0; ii < ns; ii++) { // loop over each selected configuration in a file + int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; int natom = data.num_atom[ci]; newdata.num_atom.push_back(natom); num_atom_sum += natom; @@ -809,31 +891,31 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) int len = newdata.num_atom.size(); newdata.num_atom_min = podArrayMin(&newdata.num_atom[0], len); newdata.num_atom_max = podArrayMax(&newdata.num_atom[0], len); - newdata.num_atom_cumsum.resize(len+1); - podCumsum(&newdata.num_atom_cumsum[0], &newdata.num_atom[0], len+1); + newdata.num_atom_cumsum.resize(len + 1); + podCumsum(&newdata.num_atom_cumsum[0], &newdata.num_atom[0], len + 1); newdata.num_atom_sum = newdata.num_atom_cumsum[len]; - podCumsum(&newdata.num_config_cumsum[0], &newdata.num_config[0], nfiles+1); + podCumsum(&newdata.num_config_cumsum[0], &newdata.num_config[0], nfiles + 1); newdata.num_config_sum = newdata.num_atom.size(); int n = newdata.num_config_sum; - memory->create(newdata.lattice, 9*n, "fitpod:newdata_lattice"); - memory->create(newdata.stress, 9*n, "fitpod:newdata_stress"); + memory->create(newdata.lattice, 9 * n, "fitpod:newdata_lattice"); + memory->create(newdata.stress, 9 * n, "fitpod:newdata_stress"); memory->create(newdata.energy, n, "fitpod:newdata_energy"); // Group weights have same size as energy. memory->create(newdata.we, n, "fitpod:we"); memory->create(newdata.wf, n, "fitpod:wf"); n = newdata.num_atom_sum; - memory->create(newdata.position, 3*n, "fitpod:newdata_position"); - memory->create(newdata.force, 3*n, "fitpod:newdata_force"); + memory->create(newdata.position, 3 * n, "fitpod:newdata_position"); + memory->create(newdata.force, 3 * n, "fitpod:newdata_force"); memory->create(newdata.atomtype, n, "fitpod:newdata_atomtype"); int cn = 0; int dim = 3; for (int file = 0; file < nfiles; file++) { - int ns = (int) selected[file].size(); // number of selected configurations - for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file - int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; + int ns = (int) selected[file].size(); // number of selected configurations + for (int ii = 0; ii < ns; ii++) { // loop over each selected configuration in a file + int ci = data.num_config_cumsum[file] + selected[file][ii] - 1; int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; @@ -841,25 +923,27 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data) int natomnew_cumsum = newdata.num_atom_cumsum[cn]; if (natom != natomnew) - error->all(FLERR,"number of atoms in the new data set must be the same as that in the old data set."); + error->all( + FLERR, + "number of atoms in the new data set must be the same as that in the old data set."); int *atomtype = &data.atomtype[natom_cumsum]; - double *position = &data.position[dim*natom_cumsum]; - double *force = &data.force[dim*natom_cumsum]; + double *position = &data.position[dim * natom_cumsum]; + double *force = &data.force[dim * natom_cumsum]; newdata.energy[cn] = data.energy[ci]; newdata.we[cn] = data.we[ci]; newdata.wf[cn] = data.wf[ci]; - for (int j=0; j<9; j++) { - newdata.stress[j+9*cn] = data.stress[j+9*ci]; - newdata.lattice[j+9*cn] = data.lattice[j+9*ci]; + for (int j = 0; j < 9; j++) { + newdata.stress[j + 9 * cn] = data.stress[j + 9 * ci]; + newdata.lattice[j + 9 * cn] = data.lattice[j + 9 * ci]; } - for (int na=0; name == 0) - utils::logmesg(lmp, "{:-<{}}\n {:^{}} | # configs (selected) | # atoms (selected) " + utils::logmesg(lmp, + "{:-<{}}\n {:^{}} | # configs (selected) | # atoms (selected) " "| # configs (original) | # atoms (original)\n{:-<{}}\n", - "", maxname+90, "data_file", maxname, "", maxname+90); - for (int i=0; i< (int) newdata.data_files.size(); i++) { - std::string filename = newdata.data_files[i].substr(newdata.data_path.size()+1,newdata.data_files[i].size()); + "", maxname + 90, "data_file", maxname, "", maxname + 90); + for (int i = 0; i < (int) newdata.data_files.size(); i++) { + std::string filename = + newdata.data_files[i].substr(newdata.data_path.size() + 1, newdata.data_files[i].size()); newdata.filenames.emplace_back(filename.c_str()); if (comm->me == 0) - utils::logmesg(lmp, " {:<{}} | {:>8} | {:>8} | {:>8} | {:>8}\n", - newdata.filenames[i], maxname, newdata.num_config[i], newdata.num_atom_each_file[i], - data.num_config[i], data.num_atom_each_file[i]); + utils::logmesg( + lmp, " {:<{}} | {:>8} | {:>8} | {:>8} | {:>8}\n", + newdata.filenames[i], maxname, newdata.num_config[i], newdata.num_atom_each_file[i], + data.num_config[i], data.num_atom_each_file[i]); } if (comm->me == 0) { - utils::logmesg(lmp, "{:-<{}}\nnumber of files: {}\n", "", maxname+90, newdata.data_files.size()); - utils::logmesg(lmp, "number of configurations in all files (selected and original): {} and {}\n", newdata.num_config_sum, data.num_config_sum); - utils::logmesg(lmp, "number of atoms in all files (selected and original: {} and {}\n", newdata.num_atom_sum, data.num_atom_sum); + utils::logmesg(lmp, "{:-<{}}\nnumber of files: {}\n", "", maxname + 90, + newdata.data_files.size()); + utils::logmesg(lmp, + "number of configurations in all files (selected and original): {} and {}\n", + newdata.num_config_sum, data.num_config_sum); + utils::logmesg(lmp, "number of atoms in all files (selected and original: {} and {}\n", + newdata.num_atom_sum, data.num_atom_sum); } } -void FitPOD::read_data_files(const std::string& data_file, const std::vector& species) +void FitPOD::read_data_files(const std::string &data_file, const std::vector &species) { datastruct data; // read data input file to datastruct - data.precision = read_data_file(data.fitting_weights, data.file_format, data.file_extension, envdata.data_path, - testdata.data_path, data.data_path, data.filenametag, data_file, data.group_weight_type, data.we_map, data.wf_map); + data.precision = + read_data_file(data.fitting_weights, data.file_format, data.file_extension, envdata.data_path, + testdata.data_path, data.data_path, data.filenametag, data_file, + data.group_weight_type, data.we_map, data.wf_map); data.training_analysis = (int) data.fitting_weights[3]; data.test_analysis = (int) data.fitting_weights[4]; @@ -914,7 +1007,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vector 1) get_data(traindata, species); else - error->all(FLERR,"data set is not found"); + error->all(FLERR, "data set is not found"); if (comm->me == 0) utils::logmesg(lmp, "**************** End of Training Data Set ****************\n"); } else { @@ -923,7 +1016,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vector 1) get_data(data, species); else - error->all(FLERR,"data set is not found"); + error->all(FLERR, "data set is not found"); if (comm->me == 0) utils::logmesg(lmp, "**************** End of Training Data Set ****************\n"); @@ -943,26 +1036,29 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vector 1) && (desc.nClusters > 1)) { - envdata.filenametag = traindata.filenametag; + envdata.filenametag = traindata.filenametag; envdata.file_format = traindata.file_format; envdata.file_extension = traindata.file_extension; int tmp = compute_descriptors; compute_descriptors = 1; if (comm->me == 0) - utils::logmesg(lmp, "**************** Begin of Environment Configuration Set ****************\n"); + utils::logmesg(lmp, + "**************** Begin of Environment Configuration Set ****************\n"); get_data(envdata, species); if (comm->me == 0) - utils::logmesg(lmp, "**************** End of Environment Configuration Set ****************\n"); + utils::logmesg(lmp, + "**************** End of Environment Configuration Set ****************\n"); compute_descriptors = tmp; } - if ((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0)) { + if ((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && + (traindata.fraction == 1.0)) { testdata.data_path = traindata.data_path; - } - else if (((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) && (testdata.test_analysis)) { + } else if (((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) && + (testdata.test_analysis)) { testdata.training = 0; testdata.file_format = traindata.file_format; testdata.file_extension = traindata.file_extension; @@ -977,8 +1073,7 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectorme == 0) utils::logmesg(lmp, "**************** End of Test Data Set ****************\n"); - } - else { + } else { datastruct datatm; testdata.copydatainfo(datatm); @@ -1001,65 +1096,65 @@ void FitPOD::read_data_files(const std::string& data_file, const std::vectordestroy(datatm.force); memory->destroy(datatm.atomtype); } - } - else { + } else { testdata.data_path = traindata.data_path; } } -int FitPOD::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx) +int FitPOD::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, + double rcut, int *pbc, int nx) { - int m=0, n=0, p=0; - if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]); - if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]); - if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]); + int m = 0, n = 0, p = 0; + if (pbc[0] == 1) m = (int) ceil(rcut / a1[0]); + if (pbc[1] == 1) n = (int) ceil(rcut / a2[1]); + if (pbc[2] == 1) p = (int) ceil(rcut / a3[2]); // index for the center lattice - int ind = m + (2*m+1)*(n) + (2*m+1)*(2*n+1)*(p); + int ind = m + (2 * m + 1) * (n) + (2 * m + 1) * (2 * n + 1) * (p); // number of lattices - int nl = (2*m+1)*(2*n+1)*(2*p+1); + int nl = (2 * m + 1) * (2 * n + 1) * (2 * p + 1); - for (int j=0; j<3*nx; j++) - y[j] = x[j]; + for (int j = 0; j < 3 * nx; j++) y[j] = x[j]; int q = nx; - for (int i = 0; i < (2*p+1); i++) - for (int j = 0; j < (2*n+1); j++) - for (int k = 0; k < (2*m+1); k++) { - int ii = k + (2*m+1)*j + (2*m+1)*(2*n+1)*i; + for (int i = 0; i < (2 * p + 1); i++) + for (int j = 0; j < (2 * n + 1); j++) + for (int k = 0; k < (2 * m + 1); k++) { + int ii = k + (2 * m + 1) * j + (2 * m + 1) * (2 * n + 1) * i; if (ii != ind) { - double x0 = a1[0]*(k - m) + a2[0]*(j - n) + a3[0]*(i - p); - double x1 = a1[1]*(k - m) + a2[1]*(j - n) + a3[1]*(i - p); - double x2 = a1[2]*(k - m) + a2[2]*(j - n) + a3[2]*(i - p); - for (int jj=0; jj SMALL) && (rijsq <= rcutsq)) { + for (int j = 0; j < N; j++) { + double *rj = &r[dim * j]; + double rijsq = (ri[0] - rj[0]) * (ri[0] - rj[0]) + (ri[1] - rj[1]) * (ri[1] - rj[1]) + + (ri[2] - rj[2]) * ((ri[2] - rj[2])); + if ((rijsq > SMALL) && (rijsq <= rcutsq)) { inc += 1; neighlist[k] = j; k += 1; @@ -1070,53 +1165,54 @@ int FitPOD::podneighborlist(int *neighlist, int *numneigh, double *r, double rcu return k; } -int FitPOD::podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, - double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx) +int FitPOD::podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, + int *numneighsum, double *x, double *a1, double *a2, double *a3, + double rcut, int *pbc, int nx) { - double rcutsq = rcut*rcut; + double rcutsq = rcut * rcut; int dim = 3, nl = 0, nn = 0; // number of lattices nl = latticecoords(y, alist, x, a1, a2, a3, rcut, pbc, nx); - int N = nx*nl; + int N = nx * nl; // total number of neighbors nn = podneighborlist(neighlist, numneigh, y, rcutsq, nx, N, dim); - podCumsum(numneighsum, numneigh, nx+1); + podCumsum(numneighsum, numneigh, nx + 1); return nn; } -void FitPOD::estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements) +void FitPOD::estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, + int nelements) { int dim = 3; int natom_max = data.num_atom_max; - int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0; + int m = 0, n = 0, p = 0, nl = 0, ny = 0, na = 0, np = 0; - for (int ci=0; ci<(int) data.num_atom.size(); ci++) - { + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { int natom = data.num_atom[ci]; - double *lattice = &data.lattice[9*ci]; + double *lattice = &data.lattice[9 * ci]; double *a1 = &lattice[0]; double *a2 = &lattice[3]; double *a3 = &lattice[6]; - if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]); - if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]); - if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]); + if (pbc[0] == 1) m = (int) ceil(rcut / a1[0]); + if (pbc[1] == 1) n = (int) ceil(rcut / a2[1]); + if (pbc[2] == 1) p = (int) ceil(rcut / a3[2]); // number of lattices - nl = (2*m+1)*(2*n+1)*(2*p+1); - ny = MAX(ny,dim*natom*nl); - na = MAX(na, natom*nl); - np = MAX(np, natom*natom*nl); + nl = (2 * m + 1) * (2 * n + 1) * (2 * p + 1); + ny = MAX(ny, dim * natom * nl); + na = MAX(na, natom * nl); + np = MAX(np, natom * natom * nl); } nb.natom_max = MAX(nb.natom_max, natom_max); - nb.sze = nelements*nelements; + nb.sze = nelements * nelements; nb.sza = MAX(nb.sza, na); nb.szy = MAX(nb.szy, ny); nb.szp = MAX(nb.szp, np); @@ -1127,20 +1223,20 @@ void FitPOD::allocate_memory_neighborstruct() memory->create(nb.y, nb.szy, "fitpod:nb_y"); memory->create(nb.alist, nb.sza, "fitpod:nb_alist"); memory->create(nb.pairnum, nb.natom_max, "fitpod:nb_pairnum"); - memory->create(nb.pairnum_cumsum, nb.natom_max+1, "fitpod:nb_pairnum_cumsum"); + memory->create(nb.pairnum_cumsum, nb.natom_max + 1, "fitpod:nb_pairnum_cumsum"); memory->create(nb.pairlist, nb.szp, "fitpod:nb_pairlist"); } void FitPOD::allocate_memory_descriptorstruct(int nCoeffAll) { - memory->create(desc.bd, nb.natom_max*fastpodptr->Mdesc, "fitpod:desc_ld"); - memory->create(desc.pd, nb.natom_max*fastpodptr->nClusters, "fitpod:desc_ld"); + memory->create(desc.bd, nb.natom_max * fastpodptr->Mdesc, "fitpod:desc_ld"); + memory->create(desc.pd, nb.natom_max * fastpodptr->nClusters, "fitpod:desc_ld"); memory->create(desc.gd, nCoeffAll, "fitpod:desc_gd"); - memory->create(desc.A, nCoeffAll*nCoeffAll, "fitpod:desc_A"); + memory->create(desc.A, nCoeffAll * nCoeffAll, "fitpod:desc_A"); memory->create(desc.b, nCoeffAll, "fitpod:desc_b"); memory->create(desc.c, nCoeffAll, "fitpod:desc_c"); memory->create(desc.gdd, desc.szd, "fitpod:desc_gdd"); - podArraySetValue(desc.A, 0.0, nCoeffAll*nCoeffAll); + podArraySetValue(desc.A, 0.0, nCoeffAll * nCoeffAll); podArraySetValue(desc.b, 0.0, nCoeffAll); podArraySetValue(desc.c, 0.0, nCoeffAll); @@ -1161,22 +1257,22 @@ void FitPOD::estimate_memory_fastpod(const datastruct &data) int *pbc = fastpodptr->pbc; double rcut = fastpodptr->rcut; - int Nij=0, Nijmax=0; - for (int ci=0; ci<(int) data.num_atom.size(); ci++) - { + int Nij = 0, Nijmax = 0; + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; - double *x = &data.position[dim*natom_cumsum]; - double *lattice = &data.lattice[9*ci]; + double *x = &data.position[dim * natom_cumsum]; + double *lattice = &data.lattice[9 * ci]; double *a1 = &lattice[0]; double *a2 = &lattice[3]; double *a3 = &lattice[6]; - Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, a3, rcut, pbc, natom); + Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, + a3, rcut, pbc, natom); Nijmax = MAX(Nijmax, Nij); } - desc.szd = MAX(desc.szd, 3*Nijmax*fastpodptr->nCoeffAll); + desc.szd = MAX(desc.szd, 3 * Nijmax * fastpodptr->nCoeffAll); } void FitPOD::local_descriptors_fastpod(const datastruct &data, int ci) @@ -1188,23 +1284,22 @@ void FitPOD::local_descriptors_fastpod(const datastruct &data, int ci) int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; - double *position = &data.position[dim*natom_cumsum]; - double *lattice = &data.lattice[9*ci]; + double *position = &data.position[dim * natom_cumsum]; + double *lattice = &data.lattice[9 * ci]; double *a1 = &lattice[0]; double *a2 = &lattice[3]; double *a3 = &lattice[6]; // neighbor list - podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, position, a1, a2, + a3, rcut, pbc, natom); if (desc.nClusters > 1) { - fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, desc.pd, nb.y, atomtype, nb.alist, nb.pairlist, - nb.pairnum_cumsum, natom); - } - else { + fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, desc.pd, nb.y, atomtype, nb.alist, + nb.pairlist, nb.pairnum_cumsum, natom); + } else { fastpodptr->descriptors(desc.gd, desc.gdd, desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, - nb.pairnum_cumsum, natom); + nb.pairnum_cumsum, natom); } } @@ -1217,18 +1312,18 @@ void FitPOD::base_descriptors_fastpod(const datastruct &data, int ci) int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; - double *position = &data.position[dim*natom_cumsum]; - double *lattice = &data.lattice[9*ci]; + double *position = &data.position[dim * natom_cumsum]; + double *lattice = &data.lattice[9 * ci]; double *a1 = &lattice[0]; double *a2 = &lattice[3]; double *a3 = &lattice[6]; // neighbor list - podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, - position, a1, a2, a3, rcut, pbc, natom); + podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, position, a1, a2, + a3, rcut, pbc, natom); - fastpodptr->base_descriptors(desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, - nb.pairnum_cumsum, natom); + fastpodptr->base_descriptors(desc.bd, nb.y, atomtype, nb.alist, nb.pairlist, nb.pairnum_cumsum, + natom); } void FitPOD::descriptors_calculation(const datastruct &data) @@ -1239,11 +1334,10 @@ void FitPOD::descriptors_calculation(const datastruct &data) // loop over each configuration in the training data set double sz[2]; - for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { - if ((ci % 100)==0) { - if (comm->me == 0) - utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } if ((ci % comm->nprocs) == comm->me) { @@ -1251,33 +1345,39 @@ void FitPOD::descriptors_calculation(const datastruct &data) // compute local POD descriptors local_descriptors_fastpod(data, ci); - std::string filename0 = data.data_path + "/basedescriptors_config" + std::to_string(ci+1) + ".bin"; + std::string filename0 = + data.data_path + "/basedescriptors_config" + std::to_string(ci + 1) + ".bin"; FILE *fp0 = fopen(filename0.c_str(), "wb"); sz[0] = (double) data.num_atom[ci]; sz[1] = (double) fastpodptr->Mdesc; - fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp0); - fwrite( reinterpret_cast( desc.bd ), sizeof(double) * (data.num_atom[ci]*fastpodptr->Mdesc), 1, fp0); + fwrite(reinterpret_cast(sz), sizeof(double) * (2), 1, fp0); + fwrite(reinterpret_cast(desc.bd), + sizeof(double) * (data.num_atom[ci] * fastpodptr->Mdesc), 1, fp0); fclose(fp0); - if (desc.nClusters>1) { - std::string filename1 = data.data_path + "/environmentdescriptors_config" + std::to_string(ci+1) + ".bin"; + if (desc.nClusters > 1) { + std::string filename1 = + data.data_path + "/environmentdescriptors_config" + std::to_string(ci + 1) + ".bin"; FILE *fp1 = fopen(filename1.c_str(), "wb"); sz[0] = (double) data.num_atom[ci]; sz[1] = (double) fastpodptr->nClusters; - fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp1); - fwrite( reinterpret_cast( desc.pd ), sizeof(double) * (data.num_atom[ci]*fastpodptr->nClusters), 1, fp1); + fwrite(reinterpret_cast(sz), sizeof(double) * (2), 1, fp1); + fwrite(reinterpret_cast(desc.pd), + sizeof(double) * (data.num_atom[ci] * fastpodptr->nClusters), 1, fp1); fclose(fp1); } - std::string filename = data.data_path + "/globaldescriptors_config" + std::to_string(ci+1) + ".bin"; + std::string filename = + data.data_path + "/globaldescriptors_config" + std::to_string(ci + 1) + ".bin"; FILE *fp = fopen(filename.c_str(), "wb"); sz[0] = (double) data.num_atom[ci]; sz[1] = (double) desc.nCoeffAll; - fwrite( reinterpret_cast( sz ), sizeof(double) * (2), 1, fp); - fwrite( reinterpret_cast( desc.gd ), sizeof(double) * (desc.nCoeffAll), 1, fp); - if (compute_descriptors==2) { - fwrite( reinterpret_cast( desc.gdd ), sizeof(double) * (3*data.num_atom[ci]*desc.nCoeffAll), 1, fp); + fwrite(reinterpret_cast(sz), sizeof(double) * (2), 1, fp); + fwrite(reinterpret_cast(desc.gd), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (compute_descriptors == 2) { + fwrite(reinterpret_cast(desc.gdd), + sizeof(double) * (3 * data.num_atom[ci] * desc.nCoeffAll), 1, fp); } fclose(fp); } @@ -1290,18 +1390,19 @@ void FitPOD::descriptors_calculation(const datastruct &data) void FitPOD::environment_cluster_calculation(const datastruct &data) { if (comm->me == 0) - utils::logmesg(lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); + utils::logmesg( + lmp, "**************** Begin Calculating Environment Descriptor Matrix ****************\n"); int nComponents = fastpodptr->nComponents; int Mdesc = fastpodptr->Mdesc; int nClusters = fastpodptr->nClusters; int nelements = fastpodptr->nelements; - memory->create(fastpodptr->Centroids, nClusters*nComponents*nelements, "fitpod:centroids"); - memory->create(fastpodptr->Proj, Mdesc*nComponents*nelements, "fitpod:P"); + memory->create(fastpodptr->Centroids, nClusters * nComponents * nelements, "fitpod:centroids"); + memory->create(fastpodptr->Proj, Mdesc * nComponents * nelements, "fitpod:P"); int nAtoms = 0; int nTotalAtoms = 0; - for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { if ((ci % comm->nprocs) == comm->me) nAtoms += data.num_atom[ci]; nTotalAtoms += data.num_atom[ci]; } @@ -1318,16 +1419,16 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) int *nElemAtomsCumSum; int *nElemAtomsCount; - memory->create(basedescmatrix, nAtoms*Mdesc, "fitpod:basedescmatrix"); - memory->create(pca, nAtoms*nComponents, "fitpod:pca"); - memory->create(A, Mdesc*Mdesc, "fitpod:A"); - memory->create(work, Mdesc*Mdesc, "fitpod:work"); + memory->create(basedescmatrix, nAtoms * Mdesc, "fitpod:basedescmatrix"); + memory->create(pca, nAtoms * nComponents, "fitpod:pca"); + memory->create(A, Mdesc * Mdesc, "fitpod:A"); + memory->create(work, Mdesc * Mdesc, "fitpod:work"); memory->create(b, Mdesc, "fitpod:b"); - memory->create(Lambda, Mdesc*nelements, "fitpod:Lambda"); - memory->create(clusterSizes, nClusters*nelements, "fitpod:clusterSizes"); + memory->create(Lambda, Mdesc * nelements, "fitpod:Lambda"); + memory->create(clusterSizes, nClusters * nelements, "fitpod:clusterSizes"); memory->create(assignments, nAtoms, "fitpod:assignments"); memory->create(nElemAtoms, nelements, "fitpod:nElemAtoms"); - memory->create(nElemAtomsCumSum, 1+nelements, "fitpod:nElemAtomsCumSum"); + memory->create(nElemAtomsCumSum, 1 + nelements, "fitpod:nElemAtomsCumSum"); memory->create(nElemAtomsCount, nelements, "fitpod:nElemAtomsCount"); char chn = 'N'; @@ -1336,110 +1437,123 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) char chu = 'U'; double alpha = 1.0, beta = 0.0; - for (int elem=0; elem < nelements; elem++) { - nElemAtoms[elem] = 0; // number of atoms for this element + for (int elem = 0; elem < nelements; elem++) { + nElemAtoms[elem] = 0; // number of atoms for this element } - for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { if ((ci % comm->nprocs) == comm->me) { - int natom = data.num_atom[ci]; - int natom_cumsum = data.num_atom_cumsum[ci]; - int *atomtype = &data.atomtype[natom_cumsum]; - for (int n=0; nme == 0) - utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + // loop over each configuration in the data set + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } if ((ci % comm->nprocs) == comm->me) { base_descriptors_fastpod(data, ci); // basedescmatrix is a Mdesc x nAtoms matrix - int natom = data.num_atom[ci]; + int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int *atomtype = &data.atomtype[natom_cumsum]; - for (int n=0; nProj[nComponents*Mdesc*elem]; - double *centroids = &fastpodptr->Centroids[nComponents*nClusters*elem]; + double *descmatrix = &basedescmatrix[Mdesc * nElemAtomsCumSum[elem]]; + double *Proj = &fastpodptr->Proj[nComponents * Mdesc * elem]; + double *centroids = &fastpodptr->Centroids[nComponents * nClusters * elem]; // Calculate covariance matrix A = basedescmatrix*basedescmatrix'. A is a Mdesc x Mdesc matrix - DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, &beta, A, &Mdesc); - MPI_Allreduce(MPI_IN_PLACE, A, Mdesc*Mdesc, MPI_DOUBLE, MPI_SUM, world); + DGEMM(&chn, &cht, &Mdesc, &Mdesc, &nAtoms, &alpha, descmatrix, &Mdesc, descmatrix, &Mdesc, + &beta, A, &Mdesc); + MPI_Allreduce(MPI_IN_PLACE, A, Mdesc * Mdesc, MPI_DOUBLE, MPI_SUM, world); //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); - if ((comm->me == 0) && (save==1)) - savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); + if ((comm->me == 0) && (save == 1)) + savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem + 1) + + ".bin", + A, Mdesc, Mdesc); // Calculate eigenvalues and eigenvectors of A - int lwork = Mdesc * Mdesc; // the length of the array work, lwork >= max(1,3*N-1) - int info = 1; // = 0: successful exit + int lwork = Mdesc * Mdesc; // the length of the array work, lwork >= max(1,3*N-1) + int info = 1; // = 0: successful exit DSYEV(&chv, &chu, &Mdesc, A, &Mdesc, b, work, &lwork, &info); // order eigenvalues and eigenvectors from largest to smallest - for (int i=0; ime == 0) { - savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + std::to_string(elem+1) + ".bin", A, Mdesc, Mdesc); - savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem+1) + ".bin", b, Mdesc, 1); + savematrix2binfile(data.filenametag + "_eigenvector_matrix_elem" + + std::to_string(elem + 1) + ".bin", + A, Mdesc, Mdesc); + savematrix2binfile(data.filenametag + "_eigenvalues_elem" + std::to_string(elem + 1) + + ".bin", + b, Mdesc, 1); } - savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", descmatrix, Mdesc, nAtoms); - savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", pca, nComponents, nAtoms); - saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + std::to_string(elem+1) + "_proc" + std::to_string(comm->me+1) + ".bin", assignments, nAtoms, 1); + savematrix2binfile(data.filenametag + "_desc_matrix_elem" + std::to_string(elem + 1) + + "_proc" + std::to_string(comm->me + 1) + ".bin", + descmatrix, Mdesc, nAtoms); + savematrix2binfile(data.filenametag + "_pca_matrix_elem" + std::to_string(elem + 1) + + "_proc" + std::to_string(comm->me + 1) + ".bin", + pca, nComponents, nAtoms); + saveintmatrix2binfile(data.filenametag + "_cluster_assignments_elem" + + std::to_string(elem + 1) + "_proc" + std::to_string(comm->me + 1) + + ".bin", + assignments, nAtoms, 1); } } @@ -1456,7 +1570,8 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) memory->destroy(nElemAtomsCount); if (comm->me == 0) - utils::logmesg(lmp, "**************** End Calculating Environment Descriptor Matrix ****************\n"); + utils::logmesg( + lmp, "**************** End Calculating Environment Descriptor Matrix ****************\n"); } void FitPOD::least_squares_matrix(const datastruct &data, int ci) @@ -1465,21 +1580,21 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) int natom = data.num_atom[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; int nCoeffAll = desc.nCoeffAll; - int nforce = dim*natom; + int nforce = dim * natom; // compute energy weight and force weight double normconst = 1.0; - if (data.normalizeenergy==1) normconst = 1.0/natom; + if (data.normalizeenergy == 1) normconst = 1.0 / natom; double we = data.we[ci]; double wf = data.wf[ci]; - double we2 = (we*we)*(normconst*normconst); - double wf2 = (wf*wf); + double we2 = (we * we) * (normconst * normconst); + double wf2 = (wf * wf); // get energy and force from the training data set double energy = data.energy[ci]; - double *force = &data.force[dim*natom_cumsum]; + double *force = &data.force[dim * natom_cumsum]; // least-square matrix for all descriptors: A = A + (we*we)*(gd^T * gd) @@ -1491,13 +1606,13 @@ void FitPOD::least_squares_matrix(const datastruct &data, int ci) char chn = 'N'; double one = 1.0; int inc1 = 1; - DGEMM(&cht, &chn, &nCoeffAll, &nCoeffAll, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nCoeffAll); + DGEMM(&cht, &chn, &nCoeffAll, &nCoeffAll, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, + &one, desc.A, &nCoeffAll); // least-square vector for all descriptors: b = b + (we*we*energy)*gd - double wee = we2*energy; - for (int i = 0; i< nCoeffAll; i++) - desc.b[i] += wee*desc.gd[i]; + double wee = we2 * energy; + for (int i = 0; i < nCoeffAll; i++) desc.b[i] += wee * desc.gd[i]; // least-square vector for all descriptors derivatives: b = b + (wf*wf) * (gdd^T * f) @@ -1511,11 +1626,10 @@ void FitPOD::least_squares_fit(const datastruct &data) // loop over each configuration in the training data set - for (int ci=0; ci < (int) data.num_atom.size(); ci++) { + for (int ci = 0; ci < (int) data.num_atom.size(); ci++) { - if ((ci % 100)==0) { - if (comm->me == 0) - utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } if ((ci % comm->nprocs) == comm->me) { @@ -1524,11 +1638,13 @@ void FitPOD::least_squares_fit(const datastruct &data) local_descriptors_fastpod(data, ci); if (save_descriptors > 0) { - std::string filename = data.data_path + "/descriptors_config" + std::to_string(ci+1) + ".bin"; + std::string filename = + data.data_path + "/descriptors_config" + std::to_string(ci + 1) + ".bin"; FILE *fp = fopen(filename.c_str(), "wb"); - fwrite( reinterpret_cast( desc.gd ), sizeof(double) * (desc.nCoeffAll), 1, fp); - if (save_descriptors==2) { - fwrite( reinterpret_cast( desc.gdd ), sizeof(double) * (3*data.num_atom[ci]*desc.nCoeffAll), 1, fp); + fwrite(reinterpret_cast(desc.gd), sizeof(double) * (desc.nCoeffAll), 1, fp); + if (save_descriptors == 2) { + fwrite(reinterpret_cast(desc.gdd), + sizeof(double) * (3 * data.num_atom[ci] * desc.nCoeffAll), 1, fp); } fclose(fp); } @@ -1542,31 +1658,32 @@ void FitPOD::least_squares_fit(const datastruct &data) int nCoeffAll = desc.nCoeffAll; MPI_Allreduce(MPI_IN_PLACE, desc.b, nCoeffAll, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(MPI_IN_PLACE, desc.A, nCoeffAll*nCoeffAll, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, desc.A, nCoeffAll * nCoeffAll, MPI_DOUBLE, MPI_SUM, world); if (comm->me == 0) { // symmetrize A - for (int i = 0; ienergyforce(force, nb.y, atomtype, nb.alist, nb.pairlist, - nb.pairnum_cumsum, natom); + nb.pairnum_cumsum, natom); return energy; } void FitPOD::print_analysis(const datastruct &data, double *outarray, double *errors) { - int nfiles = data.data_files.size(); // number of files + int nfiles = data.data_files.size(); // number of files int lm = 10; - for (int i = 0; i < nfiles; i++) - lm = MAX(lm, (int) data.filenames[i].size()); + for (int i = 0; i < nfiles; i++) lm = MAX(lm, (int) data.filenames[i].size()); lm = lm + 2; - std::string filename_errors = fmt::format("{}_{}_errors.pod", data.filenametag, data.training ? "training" : "test"); - std::string filename_analysis = fmt::format("{}_{}_analysis.pod", data.filenametag, data.training ? "training" : "test"); + std::string filename_errors = + fmt::format("{}_{}_errors.pod", data.filenametag, data.training ? "training" : "test"); + std::string filename_analysis = + fmt::format("{}_{}_analysis.pod", data.filenametag, data.training ? "training" : "test"); FILE *fp_errors = nullptr; FILE *fp_analysis = nullptr; fp_errors = fopen(filename_errors.c_str(), "w"); fp_analysis = fopen(filename_analysis.c_str(), "w"); - std::string mystr = fmt::format("**************** Begin of Error Analysis for the {} Data Set ****************\n", - data.training ? "Training" : "Test"); + std::string mystr = + fmt::format("**************** Begin of Error Analysis for the {} Data Set ****************\n", + data.training ? "Training" : "Test"); utils::logmesg(lmp, mystr); fmt::print(fp_errors, mystr); - std::string sa(lm+80,'-'); + std::string sa(lm + 80, '-'); sa += '\n'; - std::string sb = fmt::format(" {:^{}} | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force\n", - "File", lm); + std::string sb = fmt::format( + " {:^{}} | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force\n", + "File", lm); utils::logmesg(lmp, sa + sb + sa); fmt::print(fp_errors, sa + sb + sa); - int ci=0, m=8, nc=0, nf=0; + int ci = 0, m = 8, nc = 0, nf = 0; for (int file = 0; file < nfiles; file++) { fmt::print(fp_analysis, "# {}\n", data.filenames[file]); - fmt::print(fp_analysis, " config # atoms volume energy DFT energy energy error " + fmt::print(fp_analysis, + " config # atoms volume energy DFT energy energy error " " force DFT force force error\n"); int nforceall = 0; int nconfigs = data.num_config[file]; nc += nconfigs; - for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file - fmt::print(fp_analysis, "{:6} {:8} ", outarray[m*ci], outarray[1 + m*ci]); + for (int ii = 0; ii < nconfigs; ii++) { // loop over each configuration in a file + fmt::print(fp_analysis, "{:6} {:8} ", outarray[m * ci], outarray[1 + m * ci]); - double vol = latticevolume(&data.lattice[9*ci]); + double vol = latticevolume(&data.lattice[9 * ci]); fmt::print(fp_analysis, "{:<15.10} ", vol); - for(int count = 2; count < m; count ++) - fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m*ci]); + for (int count = 2; count < m; count++) + fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m * ci]); fmt::print(fp_analysis, "\n"); - nforceall += 3*data.num_atom[ci]; + nforceall += 3 * data.num_atom[ci]; ci += 1; } nf += nforceall; - int q = file+1; - auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", - data.filenames[file], lm, nconfigs, nforceall/3, - errors[0 + 4*q], errors[1 + 4*q], errors[2 + 4*q], errors[3 + 4*q]); + int q = file + 1; + auto s = + fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", + data.filenames[file], lm, nconfigs, nforceall / 3, errors[0 + 4 * q], + errors[1 + 4 * q], errors[2 + 4 * q], errors[3 + 4 * q]); utils::logmesg(lmp, s); fmt::print(fp_errors, s); } utils::logmesg(lmp, sa); fmt::print(fp_errors, sa); - auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", - "All files", lm, nc, nf/3, errors[0], errors[1], errors[2], errors[3]); + auto s = + fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n", + "All files", lm, nc, nf / 3, errors[0], errors[1], errors[2], errors[3]); utils::logmesg(lmp, s + sa); fmt::print(fp_errors, "{}", s + sa); - mystr = fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n", - data.training ? "Training" : "Test"); + mystr = + fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n", + data.training ? "Training" : "Test"); utils::logmesg(lmp, mystr); fmt::print(fp_errors, mystr); @@ -1697,67 +1821,62 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff) int dim = 3; int nCoeffAll = desc.nCoeffAll; double energy; - std::vector force(dim*data.num_atom_max); + std::vector force(dim * data.num_atom_max); - int nfiles = data.data_files.size(); // number of files - int num_configs = data.num_atom.size(); // number of configurations in all files + int nfiles = data.data_files.size(); // number of files + int num_configs = data.num_atom.size(); // number of configurations in all files int m = 8; - std::vector outarray(m*num_configs); - for (int i=0; i outarray(m * num_configs); + for (int i = 0; i < m * num_configs; i++) outarray[i] = 0.0; std::vector ssrarray(num_configs); - for (int i=0; i errors(4*(nfiles+1)); - for (int i=0; i<4*(nfiles+1); i++) - errors[i] = 0.0; + std::vector errors(4 * (nfiles + 1)); + for (int i = 0; i < 4 * (nfiles + 1); i++) errors[i] = 0.0; std::vector newcoeff(nCoeffAll); - for (int j=0; jme == 0) utils::logmesg(lmp, "**************** Begin of Error Calculation ****************\n"); - int ci = 0; // configuration counter - for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set + int ci = 0; // configuration counter + for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set int nconfigs = data.num_config[file]; - for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file + for (int ii = 0; ii < nconfigs; ii++) { // loop over each configuration in a file - if ((ci % 100)==0) { - if (comm->me == 0) - utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } if ((ci % comm->nprocs) == comm->me) { int natom = data.num_atom[ci]; - int nforce = dim*natom; + int nforce = dim * natom; energy = energyforce_calculation_fastpod(force.data(), data, ci); double DFTenergy = data.energy[ci]; int natom_cumsum = data.num_atom_cumsum[ci]; - double *DFTforce = &data.force[dim*natom_cumsum]; + double *DFTforce = &data.force[dim * natom_cumsum]; - outarray[0 + m*ci] = ci+1; - outarray[1 + m*ci] = natom; - outarray[2 + m*ci] = energy; - outarray[3 + m*ci] = DFTenergy; - outarray[4 + m*ci] = fabs(DFTenergy-energy)/natom; - outarray[5 + m*ci] = podArrayNorm(force.data(), nforce); - outarray[6 + m*ci] = podArrayNorm(DFTforce, nforce); + outarray[0 + m * ci] = ci + 1; + outarray[1 + m * ci] = natom; + outarray[2 + m * ci] = energy; + outarray[3 + m * ci] = DFTenergy; + outarray[4 + m * ci] = fabs(DFTenergy - energy) / natom; + outarray[5 + m * ci] = podArrayNorm(force.data(), nforce); + outarray[6 + m * ci] = podArrayNorm(DFTforce, nforce); double diff, sum = 0.0, ssr = 0.0; - for (int j=0; jme == 0) { utils::logmesg(lmp, "**************** End of Error Calculation ****************\n"); @@ -1822,35 +1942,35 @@ void FitPOD::energyforce_calculation(const datastruct &data) { int dim = 3; double energy; - std::vector force(1+dim*data.num_atom_max); + std::vector force(1 + dim * data.num_atom_max); - int nfiles = data.data_files.size(); // number of files + int nfiles = data.data_files.size(); // number of files if (comm->me == 0) utils::logmesg(lmp, "**************** Begin of Energy/Force Calculation ****************\n"); - int ci = 0; // configuration counter - for (int file = 0; file < nfiles; file++) { // loop over each file in the data set + int ci = 0; // configuration counter + for (int file = 0; file < nfiles; file++) { // loop over each file in the data set int nconfigs = data.num_config[file]; - for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file - if ((ci % 100)==0) { - if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci+1); + for (int ii = 0; ii < nconfigs; ii++) { // loop over each configuration in a file + if ((ci % 100) == 0) { + if (comm->me == 0) utils::logmesg(lmp, "Configuration: # {}\n", ci + 1); } int natom = data.num_atom[ci]; - int nforce = dim*natom; + int nforce = dim * natom; if ((ci % comm->nprocs) == comm->me) { - energy = energyforce_calculation_fastpod(force.data()+1, data, ci); + energy = energyforce_calculation_fastpod(force.data() + 1, data, ci); // save energy and force into a binary file force[0] = energy; - std::string filename = "energyforce_config" + std::to_string(ci+1) + ".bin"; + std::string filename = "energyforce_config" + std::to_string(ci + 1) + ".bin"; FILE *fp = fopen(filename.c_str(), "wb"); - fwrite( reinterpret_cast( force.data() ), sizeof(double) * (1 + nforce), 1, fp); + fwrite(reinterpret_cast(force.data()), sizeof(double) * (1 + nforce), 1, fp); fclose(fp); } @@ -1861,100 +1981,88 @@ void FitPOD::energyforce_calculation(const datastruct &data) utils::logmesg(lmp, "**************** End of Energy/Force Calculation ****************\n"); } -void FitPOD::podArrayFill(int* output, int start, int length) +void FitPOD::podArrayFill(int *output, int start, int length) { - for (int j = 0; j < length; ++j) - output[j] = start + j; + for (int j = 0; j < length; ++j) output[j] = start + j; } double FitPOD::podArraySum(double *a, int n) { double e = a[0]; - for (int i=1; ib) - b = a[i]; + for (int i = 1; i < n; i++) + if (a[i] > b) b = a[i]; return b; } int FitPOD::podArrayMin(int *a, int n) { int b = a[0]; - for (int i=1; ib) - b = a[i]; + for (int i = 1; i < n; i++) + if (a[i] > b) b = a[i]; return b; } void FitPOD::podKron(double *C, double *A, double *B, double alpha, int M1, int M2) { - int M = M1*M2; - for (int idx=0; idx( sz ), sizeof(double) * (2), 1, fp); - fwrite( reinterpret_cast( A ), sizeof(double) * (nrows*ncols), 1, fp); + fwrite(reinterpret_cast(sz), sizeof(double) * (2), 1, fp); + fwrite(reinterpret_cast(A), sizeof(double) * (nrows * ncols), 1, fp); fclose(fp); } @@ -2122,31 +2244,28 @@ void FitPOD::saveintmatrix2binfile(std::string filename, int *A, int nrows, int int sz[2]; sz[0] = nrows; sz[1] = ncols; - fwrite( reinterpret_cast( sz ), sizeof(int) * (2), 1, fp); - fwrite( reinterpret_cast( A ), sizeof(int) * (nrows*ncols), 1, fp); + fwrite(reinterpret_cast(sz), sizeof(int) * (2), 1, fp); + fwrite(reinterpret_cast(A), sizeof(int) * (nrows * ncols), 1, fp); fclose(fp); } -void FitPOD::savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim) +void FitPOD::savedata2textfile(std::string filename, std::string text, double *A, int n, int m, + int dim) { if (comm->me == 0) { int precision = 15; FILE *fp = fopen(filename.c_str(), "w"); - if (dim==1) { + if (dim == 1) { fmt::print(fp, text, n); - for (int i = 0; i < n; i++) - fmt::print(fp, "{:<10.{}f} \n", A[i], precision); - } - else if (dim==2) { + for (int i = 0; i < n; i++) fmt::print(fp, "{:<10.{}f} \n", A[i], precision); + } else if (dim == 2) { fmt::print(fp, text, n); fmt::print(fp, "{} \n", m); for (int j = 0; j < n; j++) { - for (int i = 0; i < m; i++) - fmt::print(fp, "{:<10.{}f} ", A[j + i*n], precision); + for (int i = 0; i < m; i++) fmt::print(fp, "{:<10.{}f} ", A[j + i * n], precision); fmt::print(fp, " \n"); } } fclose(fp); } } - diff --git a/src/ML-POD/fitpod_command.h b/src/ML-POD/fitpod_command.h index 96e726e0af..b961ddc224 100644 --- a/src/ML-POD/fitpod_command.h +++ b/src/ML-POD/fitpod_command.h @@ -11,7 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifdef COMMAND_CLASS // clang-format off CommandStyle(fitpod,FitPOD); @@ -27,20 +26,23 @@ CommandStyle(fitpod,FitPOD); namespace LAMMPS_NS { class FitPOD : public Command { -public: + public: FitPOD(LAMMPS *); void command(int, char **) override; -private: + private: struct datastruct { - std::string file_format = "extxyz"; - std::string file_extension = "xyz"; + datastruct(); + void copydatainfo(datastruct &data) const; + + std::string file_format; + std::string file_extension; std::string data_path; - std::vector data_files; // sorted file names - std::vector group_names; // sorted group names + std::vector data_files; // sorted file names + std::vector group_names; // sorted group names std::vector filenames; - std::string filenametag = "pod"; - std::string group_weight_type = "global"; + std::string filenametag; + std::string group_weight_type; std::vector num_atom; std::vector num_atom_cumsum; @@ -52,86 +54,65 @@ private: int num_atom_max; int num_config_sum; - double *lattice=nullptr; - double *energy=nullptr; - double *stress=nullptr; - double *position=nullptr; - double *force=nullptr; - int *atomtype=nullptr; + double *lattice; + double *energy; + double *stress; + double *position; + double *force; + int *atomtype; // Group weights will have same size as energy. - double *we=nullptr; - double *wf=nullptr; + double *we; + double *wf; - int training = 1; - int normalizeenergy = 1; - int training_analysis = 1; - int test_analysis = 1; - int training_calculation = 0; - int test_calculation = 0; - int randomize = 1; - int precision = 8; - double fraction = 1.0; + int training; + int normalizeenergy; + int training_analysis; + int test_analysis; + int training_calculation; + int test_calculation; + int randomize; + int precision; + double fraction; std::unordered_map we_map; std::unordered_map wf_map; - double fitting_weights[12] = {100.0, 1.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 1e-10}; - - void copydatainfo(datastruct &data) const - { - data.data_path = data_path; - data.file_format = file_format; - data.file_extension = file_extension; - data.data_files = data_files; - data.filenametag = filenametag; - data.filenames = filenames; - data.training_analysis = training_analysis; - data.test_analysis = test_analysis; - data.training_calculation = training_calculation; - data.test_calculation = test_calculation; - data.fraction = fraction; - data.randomize = randomize; - data.precision = precision; - data.training = training; - data.normalizeenergy = normalizeenergy; - for (int i = 0; i < 12; i++) - data.fitting_weights[i] = fitting_weights[i]; - data.we_map = we_map; - data.wf_map = wf_map; - } + double fitting_weights[12]; }; struct neighborstruct { - int *alist=nullptr; - int *pairnum=nullptr; - int *pairnum_cumsum=nullptr; - int *pairlist=nullptr; - double *y=nullptr; + neighborstruct(); - //int natom; - //int nalist; - int natom_max = 0; - int sze = 0; - int sza = 0; - int szy = 0; - int szp = 0; + int *alist; + int *pairnum; + int *pairnum_cumsum; + int *pairlist; + double *y; + + int natom_max; + int sze; + int sza; + int szy; + int szp; }; struct descriptorstruct { - double *bd=nullptr; // base descriptors - double *pd=nullptr; // multi-environment descriptors (probabilities) - double *gd=nullptr; // global descriptors - double *gdd=nullptr; // derivatives of global descriptors and peratom descriptors - double *A=nullptr; // least-square matrix for all descriptors - double *b=nullptr; // least-square vector for all descriptors - double *c=nullptr; // coefficents of descriptors - int szd = 0; - int nCoeffAll = 0; // number of global descriptors - int nClusters = 0; // number of environment clusters + descriptorstruct(); + + double *bd; // base descriptors + double *pd; // multi-environment descriptors (probabilities) + double *gd; // global descriptors + double *gdd; // derivatives of global descriptors and peratom descriptors + double *A; // least-square matrix for all descriptors + double *b; // least-square vector for all descriptors + double *c; // coefficents of descriptors + int szd; + int nCoeffAll; // number of global descriptors + int nClusters; // number of environment clusters }; - int save_descriptors = 0; - int compute_descriptors = 0; + int save_descriptors; + int compute_descriptors; datastruct traindata; datastruct testdata; datastruct envdata; @@ -159,9 +140,12 @@ private: void matrix33_inverse(double *invA, double *A1, double *A2, double *A3); double squareDistance(const double *a, const double *b, int DIMENSIONS); - void assignPointsToClusters(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSION); - void updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS); - void KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER); + void assignPointsToClusters(double *points, double *centroids, int *assignments, + int *clusterSizes, int NUM_POINTS, int NUM_CLUSTERS, int DIMENSION); + void updateCentroids(double *points, double *centroids, int *assignments, int *clusterSizes, + int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS); + void KmeansClustering(double *points, double *centroids, int *assignments, int *clusterSizes, + int NUM_POINTS, int NUM_CLUSTERS, int DIMENSIONS, int MAX_ITER); void savedata2textfile(std::string filename, std::string text, double *A, int n, int m, int dim); void savematrix2binfile(std::string filename, double *A, int nrows, int ncols); @@ -169,26 +153,33 @@ private: // functions for reading input files and fitting - int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, std::string &env_path, - std::string &test_path, std::string &training_path, std::string &filenametag, const std::string &data_file, std::string &group_weight_type, - std::unordered_map &we_map, std::unordered_map &wf_map); - void get_exyz_files(std::vector &, std::vector &, const std::string &, const std::string &); - int get_number_atom_exyz(std::vector& num_atom, int& num_atom_sum, std::string file); - int get_number_atoms(std::vector& num_atom, std::vector &num_atom_sum, std::vector& num_config, std::vector training_files); - void read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, double *pos, double *forces, - int *atomtype, std::string file, std::vector species, double we_group, double wf_group); + int read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, + std::string &env_path, std::string &test_path, std::string &training_path, + std::string &filenametag, const std::string &data_file, + std::string &group_weight_type, + std::unordered_map &we_map, + std::unordered_map &wf_map); + void get_exyz_files(std::vector &, std::vector &, const std::string &, + const std::string &); + int get_number_atom_exyz(std::vector &num_atom, int &num_atom_sum, std::string file); + int get_number_atoms(std::vector &num_atom, std::vector &num_atom_sum, + std::vector &num_config, std::vector training_files); + void read_exyz_file(double *lattice, double *stress, double *energy, double *we, double *wf, + double *pos, double *forces, int *atomtype, std::string file, + std::vector species, double we_group, double wf_group); void get_data(datastruct &data, const std::vector &species); std::vector linspace(int start_in, int end_in, int num_in); std::vector shuffle(int start_in, int end_in, int num_in); std::vector select(int n, double fraction, int randomize); void select_data(datastruct &newdata, const datastruct &data); - void read_data_files(const std::string& data_file, const std::vector& species); + void read_data_files(const std::string &data_file, const std::vector &species); int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim); int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, - double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx); + double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, + int nx); void estimate_memory_neighborstruct(const datastruct &data, int *pbc, double rcut, int nelements); void allocate_memory_neighborstruct(); void allocate_memory_descriptorstruct(int nd); @@ -204,8 +195,6 @@ private: double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci); void energyforce_calculation(const datastruct &data); }; - } // namespace LAMMPS_NS - #endif #endif From 8d280a73ac328e03fb1c737540278aefe816fdce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 20:21:51 -0400 Subject: [PATCH 321/332] small programming style updates --- src/ML-POD/eapod.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 7af45c3866..11dace1f28 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -35,7 +35,7 @@ using MathConst::MY_PI; using MathSpecial::cube; using MathSpecial::powint; -#define MAXLINE 1024 +static constexpr int MAXLINE=1024; // constructor EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) : @@ -229,7 +229,6 @@ void EAPOD::read_pod_file(std::string pod_file) P44 = utils::inumeric(FLERR,words[1],false,lmp); } } - // if (nrbf2 < nrbf3) error->all(FLERR,"number of three-body radial basis functions must be equal or less than number of two-body radial basis functions"); if (nrbf3 < nrbf4) error->all(FLERR,"number of four-body radial basis functions must be equal or less than number of three-body radial basis functions"); if (nrbf4 < nrbf33) error->all(FLERR,"number of five-body radial basis functions must be equal or less than number of four-body radial basis functions"); if (nrbf4 < nrbf34) error->all(FLERR,"number of six-body radial basis functions must be equal or less than number of four-body radial basis functions"); @@ -642,7 +641,7 @@ int EAPOD::read_coeff_file(std::string coeff_file) return ncoeffall; } -//funcion to read the projection matrix from file. +// funcion to read the projection matrix from file. int EAPOD::read_projection_matrix(std::string proj_file) { std::string projfilename = proj_file; From ee85249ad64848aaa7882fe7fba69977ad2ccebe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 20:26:06 -0400 Subject: [PATCH 322/332] update codeowners --- .github/CODEOWNERS | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 007ac2ca3c..59a937faba 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -59,7 +59,8 @@ src/VTK/* @rbberger # individual files in packages src/GPU/pair_vashishta_gpu.* @andeplane -src/KOKKOS/pair_vashishta_kokkos.* @andeplane +src/KOKKOS/pair_vashishta_kokkos.* @andeplane @stanmoore1 +src/KOSSOS/pair_pod_kokkos.* @exapde @stanmoore1 src/MANYBODY/pair_vashishta_table.* @andeplane src/MANYBODY/pair_atm.* @sergeylishchuk src/MANYBODY/pair_nb3b_screened.* @flodesani From 89193c8a669366a39b90fdb6e82bf6af7543532e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 22:32:51 -0400 Subject: [PATCH 323/332] expand scope of files to ignore that are created by cmake/ctest --- .gitignore | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.gitignore b/.gitignore index 4faef4b8db..fed9ca6add 100644 --- a/.gitignore +++ b/.gitignore @@ -43,12 +43,12 @@ Thumbs.db #cmake /build* -/CMakeCache.txt -/CMakeFiles/ -/Testing +CMakeCache.txt +CMakeFiles /Makefile -/Testing -/cmake_install.cmake +Testing +Temporary +cmake_install.cmake /lmp out/Debug out/RelWithDebInfo From da2dc9a154c903fac7a782664e76a14efe7055c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 01:30:14 -0400 Subject: [PATCH 324/332] handle case of no LAMMPS instance or no simulation box --- src/utils.cpp | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index 2c122a17cc..c760f9ffbf 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -17,6 +17,7 @@ #include "atom.h" #include "comm.h" #include "compute.h" +#include "domain.h" #include "error.h" #include "fix.h" #include "fmt/chrono.h" @@ -650,7 +651,7 @@ template void utils::bounds<>(const char *, int, const std::string &, // clang-format on /* ---------------------------------------------------------------------- - wrapper for bounds() that accepts type label input + wrapper for utils::bounds() that accepts type label input ------------------------------------------------------------------------- */ template @@ -658,9 +659,15 @@ void utils::bounds_typelabel(const char *file, int line, const std::string &str, bigint nmax, TYPE &nlo, TYPE &nhi, LAMMPS *lmp, int mode) { nlo = nhi = -1; - char *typestr; + + // cannot check for typelabels without a LAMMPS instance or a box + if (!lmp || !lmp->domain->box_exist) + utils::bounds(file, line, str, nmin, nmax, nlo, nhi, nullptr); + + char *typestr = nullptr; if ((typestr = utils::expand_type(FLERR, str, mode, lmp))) nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + delete[] typestr; if (nlo > -1) return; From 9ac821b3cb9c5dbe21fc6d40f31eeda4f6b9a594 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 05:07:53 -0400 Subject: [PATCH 325/332] protect against 32-bit integer overflow --- src/ML-POD/compute_podd_atom.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 0f6793e021..8f901d45fb 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -58,6 +58,8 @@ ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : pod = nullptr; elements = nullptr; + if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0)) + error->all(FLERR, "Per-atom data too large"); size_peratom_cols = podptr->Mdesc * podptr->nClusters*3*atom->natoms; peratom_flag = 1; } @@ -108,8 +110,10 @@ void ComputePODDAtom::compute_peratom() if (atom->natoms > nmax) { memory->destroy(pod); nmax = atom->natoms; + if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0)) + error->all(FLERR, "Per-atom data too large"); int numdesc = podptr->Mdesc * podptr->nClusters * 3 * atom->natoms; - memory->create(pod, nmax, numdesc,"sna/atom:sna"); + memory->create(pod, nmax, numdesc,"podd/atom:pod"); array_atom = pod; } From 44b66cb56ba23ab47f9f9ac48e951bab55d90e3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 07:26:03 -0400 Subject: [PATCH 326/332] various documentation fixups, dedup references, wrap paragraphs, adjust underlines, add missing index --- doc/src/compute_pod_atom.rst | 61 +++++---- doc/src/fitpod_command.rst | 134 +++++++++++--------- doc/src/pair_pod.rst | 37 +++--- doc/utils/sphinx-config/false_positives.txt | 1 + 4 files changed, 131 insertions(+), 102 deletions(-) diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index 84cd750981..0bdbf00aba 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -10,10 +10,10 @@ compute podd/atom command ========================= compute pod/local command -======================= +========================= compute pod/global command -======================= +========================== Syntax """""" @@ -50,41 +50,50 @@ Description Define a computation that calculates a set of quantities related to the POD descriptors of the atoms in a group. These computes are used primarily for calculating the dependence of energy and force components -on the linear coefficients in the :doc:`pod pair_style -`, which is useful when training a POD potential to match -target data. POD descriptors of an atom are characterized by the -radial and angular distribution of neighbor atoms. The detailed -mathematical definition is given in the papers by :ref:`(Nguyen and Rohskopf) `, -:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. +on the linear coefficients in the :doc:`pod pair_style `, +which is useful when training a POD potential to match target data. POD +descriptors of an atom are characterized by the radial and angular +distribution of neighbor atoms. The detailed mathematical definition is +given in the papers by :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, +and :ref:`(Nguyen and Sema) `. Compute *pod/atom* calculates the per-atom POD descriptors. -Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions. +Compute *podd/atom* calculates derivatives of the per-atom POD +descriptors with respect to atom positions. -Compute *pod/local* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. +Compute *pod/local* calculates the per-atom POD descriptors and their +derivatives with respect to atom positions. -Compute *pod/global* calculates the global POD descriptors and their derivatives with respect to atom positions. +Compute *pod/global* calculates the global POD descriptors and their +derivatives with respect to atom positions. -Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod. +Examples how to use Compute POD commands are found in the directory +``examples/PACKAGES/pod``. ---------- Output info """"""""""" -Compute *pod/atom* produces an 2D array of size :math:`N \times M`, where :math:`N` is the number of atoms -and :math:`M` is the number of descriptors. Each column corresponds to a particular POD descriptor. +Compute *pod/atom* produces an 2D array of size :math:`N \times M`, +where :math:`N` is the number of atoms and :math:`M` is the number of +descriptors. Each column corresponds to a particular POD descriptor. -Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column -corresponds to a particular derivative of a POD descriptor. +Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 +N)`. Each column corresponds to a particular derivative of a POD +descriptor. -Compute *pod/local* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. -The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives -of the per-atom descriptors with respect to atom positions. +Compute *pod/local* produces an 2D array of size :math:`(1 + 3N) \times +(M * N)`. The first row contains the per-atom descriptors, and the last +3N rows contain the derivatives of the per-atom descriptors with respect +to atom positions. -Compute *pod/global* produces an 2D array of size :math:`(1 + 3N) \times (M)`. -The first row contains the global descriptors, and the last 3N rows contain the derivatives -of the global descriptors with respect to atom positions. +Compute *pod/global* produces an 2D array of size :math:`(1 + 3N) \times +(M)`. The first row contains the global descriptors, and the last 3N +rows contain the derivatives of the global descriptors with respect to +atom positions. Restrictions """""""""""" @@ -107,19 +116,19 @@ none ---------- -.. _Nguyen20222: +.. _Nguyen20222c: **(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). -.. _Nguyen20232: +.. _Nguyen20232c: **(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). -.. _Nguyen20242: +.. _Nguyen20242c: **(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). -.. _Nguyen20243: +.. _Nguyen20243c: **(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index b7146eb3cb..3b348fa339 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -1,7 +1,7 @@ .. index:: fitpod fitpod command -====================== +============== Syntax """""" @@ -28,15 +28,19 @@ Description .. versionadded:: 22Dec2022 Fit a machine-learning interatomic potential (ML-IAP) based on proper -orthogonal descriptors (POD); please see :ref:`(Nguyen and Rohskopf) `, -:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) ` for details. -The fitted POD potential can be used to run MD simulations via :doc:`pair_style pod `. +orthogonal descriptors (POD); please see :ref:`(Nguyen and Rohskopf) +`, :ref:`(Nguyen2023) `, :ref:`(Nguyen2024) +`, and :ref:`(Nguyen and Sema) ` for details. +The fitted POD potential can be used to run MD simulations via +:doc:`pair_style pod `. -Two input files are required for this command. The first input file describes a POD potential parameter -settings, while the second input file specifies the DFT data used for -the fitting procedure. All keywords except *species* have default values. If a keyword is not -set in the input file, its default value is used. The table below has one-line descriptions of all the keywords that can -be used in the first input file (i.e. ``Ta_param.pod``) +Two input files are required for this command. The first input file +describes a POD potential parameter settings, while the second input +file specifies the DFT data used for the fitting procedure. All keywords +except *species* have default values. If a keyword is not set in the +input file, its default value is used. The table below has one-line +descriptions of all the keywords that can be used in the first input +file (i.e. ``Ta_param.pod``) .. list-table:: :header-rows: 1 @@ -127,8 +131,10 @@ be used in the first input file (i.e. ``Ta_param.pod``) - INT - angular degree for seven-body potential -Note that both the number of radial basis functions and angular degree must decrease as the body order increases. The next table describes all keywords that can be used in the second input file -(i.e. ``Ta_data.pod`` in the example above): +Note that both the number of radial basis functions and angular degree +must decrease as the body order increases. The next table describes all +keywords that can be used in the second input file (i.e. ``Ta_data.pod`` +in the example above): .. list-table:: @@ -218,17 +224,19 @@ successful training, a number of output files are produced, if enabled: * ``_test_analysis.pod`` reports detailed errors for all test configurations * ``_coefficients.pod`` contains the coefficients of the POD potential -After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` -are the two files needed to use the POD potential in LAMMPS. -See :doc:`pair_style pod ` for using the POD potential. Examples -about training and using POD potentials are found in the directory -lammps/examples/PACKAGES/pod and the Github repo https://github.com/cesmix-mit/pod-examples. +After training the POD potential, ``Ta_param.pod`` and +``_coefficients.pod`` are the two files needed to use the POD +potential in LAMMPS. See :doc:`pair_style pod ` for using the +POD potential. Examples about training and using POD potentials are +found in the directory lammps/examples/PACKAGES/pod and the Github repo +https://github.com/cesmix-mit/pod-examples. Loss Function Group Weights ^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The ``group_weights`` keyword in the ``data.pod`` file is responsible for weighting certain groups -of configurations in the loss function. For example: +The *group_weights* keyword in the ``data.pod`` file is responsible for +weighting certain groups of configurations in the loss function. For +example: .. code-block:: LAMMPS @@ -246,9 +254,10 @@ of configurations in the loss function. For example: Volume_BCC 100.0 1.0 Volume_FCC 100.0 1.0 -This will apply an energy weight of ``100.0`` and a force weight of ``1.0`` for all groups in the -``Ta`` example. The groups are named by their respective filename. If certain groups are left out of -this table, then the globally defined weights from the ``fitting_weight_energy`` and +This will apply an energy weight of ``100.0`` and a force weight of +``1.0`` for all groups in the ``Ta`` example. The groups are named by +their respective filename. If certain groups are left out of this table, +then the globally defined weights from the ``fitting_weight_energy`` and ``fitting_weight_force`` keywords will be used. POD Potential @@ -269,38 +278,43 @@ POD potential is expressed as :math:`E(\boldsymbol R, \boldsymbol Z) = E_i(\boldsymbol R_i, \boldsymbol Z_i) \ = \ \sum_{m=1}^M c_m \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i) -Here :math:`c_m` are trainable coefficients and :math:`\mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)` -are per-atom POD descriptors. Summing the per-atom descriptors over :math:`i` yields the -global descriptors :math:`d_m(\boldsymbol R, \boldsymbol Z) = \sum_{i=1}^N \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)`. -It thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = -\sum_{m=1}^M c_m d_m(\boldsymbol R, \boldsymbol Z)`. +Here :math:`c_m` are trainable coefficients and +:math:`\mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)` are per-atom +POD descriptors. Summing the per-atom descriptors over :math:`i` yields +the global descriptors :math:`d_m(\boldsymbol R, \boldsymbol Z) = +\sum_{i=1}^N \mathcal{D}_{im}(\boldsymbol R_i, \boldsymbol Z_i)`. It +thus follows that :math:`E(\boldsymbol R, \boldsymbol Z) = \sum_{m=1}^M +c_m d_m(\boldsymbol R, \boldsymbol Z)`. -The per-atom POD descriptors include one, two, three, four, five, six, and seven-body -descriptors, which can be specified in the first input file. Furthermore, the per-atom POD descriptors -also depend on the number of environment clusters specified in the first input file. -Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) ` for the detailed description of the per-atom POD descriptors. +The per-atom POD descriptors include one, two, three, four, five, six, +and seven-body descriptors, which can be specified in the first input +file. Furthermore, the per-atom POD descriptors also depend on the +number of environment clusters specified in the first input file. +Please see :ref:`(Nguyen2024) ` and :ref:`(Nguyen and Sema) +` for the detailed description of the per-atom POD +descriptors. Training """""""" -POD potential is trained using the least-squares regression against +A POD potential is trained using the least-squares regression against density functional theory (DFT) data. Let :math:`J` be the number of training configurations, with :math:`N_j` being the number of atoms in the j-th configuration. The training configurations are extracted from -the extended XYZ files located in a directory (i.e., path_to_training_data_set -in the second input file). Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and -:math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` be the DFT energies and -forces for :math:`J` configurations. Next, we calculate the global -descriptors and their derivatives for all training configurations. Let -:math:`d_{jm}, 1 \le m \le M`, be the global descriptors associated with -the j-th configuration, where :math:`M` is the number of global -descriptors. We then form a matrix :math:`\boldsymbol A \in -\mathbb{R}^{J \times M}` with entries :math:`A_{jm} = d_{jm}/ N_j` for -:math:`j=1,\ldots,J` and :math:`m=1,\ldots,M`. Moreover, we form a -matrix :math:`\boldsymbol B \in \mathbb{R}^{\mathcal{N} \times M}` by -stacking the derivatives of the global descriptors for all training -configurations from top to bottom, where :math:`\mathcal{N} = -3\sum_{j=1}^{J} N_j`. +the extended XYZ files located in a directory (i.e., +path_to_training_data_set in the second input file). Let +:math:`\{E^{\star}_j\}_{j=1}^{J}` and :math:`\{\boldsymbol +F^{\star}_j\}_{j=1}^{J}` be the DFT energies and forces for :math:`J` +configurations. Next, we calculate the global descriptors and their +derivatives for all training configurations. Let :math:`d_{jm}, 1 \le m +\le M`, be the global descriptors associated with the j-th +configuration, where :math:`M` is the number of global descriptors. We +then form a matrix :math:`\boldsymbol A \in \mathbb{R}^{J \times M}` +with entries :math:`A_{jm} = d_{jm}/ N_j` for :math:`j=1,\ldots,J` and +:math:`m=1,\ldots,M`. Moreover, we form a matrix :math:`\boldsymbol B +\in \mathbb{R}^{\mathcal{N} \times M}` by stacking the derivatives of +the global descriptors for all training configurations from top to +bottom, where :math:`\mathcal{N} = 3\sum_{j=1}^{J} N_j`. The coefficient vector :math:`\boldsymbol c` of the POD potential is found by solving the following least-squares problem @@ -311,20 +325,22 @@ found by solving the following least-squares problem where :math:`w_E` and :math:`w_F` are weights for the energy (*fitting_weight_energy*) and force (*fitting_weight_force*), -respectively; and :math:`w_R` is the regularization parameter (*fitting_regularization_parameter*). Here :math:`\bar{\boldsymbol E}^{\star} \in -\mathbb{R}^{J}` is a vector of with entries :math:`\bar{E}^{\star}_j = -E^{\star}_j/N_j` and :math:`\boldsymbol F^{\star}` is a vector of -:math:`\mathcal{N}` entries obtained by stacking :math:`\{\boldsymbol -F^{\star}_j\}_{j=1}^{J}` from top to bottom. +respectively; and :math:`w_R` is the regularization parameter +(*fitting_regularization_parameter*). Here :math:`\bar{\boldsymbol +E}^{\star} \in \mathbb{R}^{J}` is a vector of with entries +:math:`\bar{E}^{\star}_j = E^{\star}_j/N_j` and :math:`\boldsymbol +F^{\star}` is a vector of :math:`\mathcal{N}` entries obtained by +stacking :math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` from top to +bottom. Validation """""""""" -POD potential can be validated on a test dataset in a directory specified -by setting path_to_test_data_set in the second input file. It is possible to -validate the POD potential after the training is complete. This is done by -providing the coefficient file as an input to :doc:`fitpod `, -for example, +POD potential can be validated on a test dataset in a directory +specified by setting path_to_test_data_set in the second input file. It +is possible to validate the POD potential after the training is +complete. This is done by providing the coefficient file as an input to +:doc:`fitpod `, for example, .. code-block:: LAMMPS @@ -353,19 +369,19 @@ The keyword defaults are also given in the description of the input files. ---------- -.. _Nguyen20222: +.. _Nguyen20222a: **(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). -.. _Nguyen20232: +.. _Nguyen20232a: **(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). -.. _Nguyen20242: +.. _Nguyen20242a: **(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). -.. _Nguyen20243: +.. _Nguyen20243a: **(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index 5adf0410f9..0c7f188b3f 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -1,4 +1,5 @@ .. index:: pair_style pod +.. index:: pair_style pod/kk pair_style pod command ======================== @@ -26,23 +27,25 @@ Description .. versionadded:: 22Dec2022 Pair style *pod* defines the proper orthogonal descriptor (POD) -potential :ref:`(Nguyen and Rohskopf) `, -:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, and :ref:`(Nguyen and Sema) `. -The :doc:`fitpod ` is used to fit the POD potential. +potential :ref:`(Nguyen and Rohskopf) `, +:ref:`(Nguyen2023) `, :ref:`(Nguyen2024) `, +and :ref:`(Nguyen and Sema) `. The :doc:`fitpod +` is used to fit the POD potential. Only a single pair_coeff command is used with the *pod* style which -specifies a POD parameter file followed by a coefficient file, -a projection matrix file, and a centroid file. +specifies a POD parameter file followed by a coefficient file, a +projection matrix file, and a centroid file. -The POD parameter file (``Ta_param.pod``) can contain blank and comment lines -(start with #) anywhere. Each non-blank non-comment line must contain -one keyword/value pair. See :doc:`fitpod ` for the description -of all the keywords that can be assigned in the parameter file. +The POD parameter file (``Ta_param.pod``) can contain blank and comment +lines (start with #) anywhere. Each non-blank non-comment line must +contain one keyword/value pair. See :doc:`fitpod ` for +the description of all the keywords that can be assigned in the +parameter file. -The coefficient file (``Ta_coefficients.pod``) contains coefficients for the -POD potential. The top of the coefficient file can contain any number of -blank and comment lines (start with #), but follows a strict format -after that. The first non-blank non-comment line must contain: +The coefficient file (``Ta_coefficients.pod``) contains coefficients for +the POD potential. The top of the coefficient file can contain any +number of blank and comment lines (start with #), but follows a strict +format after that. The first non-blank non-comment line must contain: * model_coefficients: *ncoeff* *nproj* *ncentroid* @@ -124,19 +127,19 @@ none ---------- -.. _Nguyen20222: +.. _Nguyen20222b: **(Nguyen and Rohskopf)** Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). -.. _Nguyen20232: +.. _Nguyen20232b: **(Nguyen2023)** Nguyen, Physical Review B, 107(14), 144103, (2023). -.. _Nguyen20242: +.. _Nguyen20242b: **(Nguyen2024)** Nguyen, Journal of Computational Physics, 113102, (2024). -.. _Nguyen20243: +.. _Nguyen20243b: **(Nguyen and Sema)** Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 0c8d8f0145..c300cf608d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3816,6 +3816,7 @@ typeJ typelabel typeN typesafe +typestr Tz Tzou ub From 252f48b2c140b4bbde14b6fb281e5f007de5e7ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 07:27:11 -0400 Subject: [PATCH 327/332] Mention bonded force field primer from typelabel paper in bioFF howto --- doc/src/Howto_bioFF.rst | 8 ++++++++ doc/src/labelmap.rst | 6 +++--- 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index 35aa609e5a..a04ea5a157 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -1,6 +1,10 @@ CHARMM, AMBER, COMPASS, and DREIDING force fields ================================================= +A compact summary of the concepts, definitions, and properties of +force fields with explicit bonded interactions (like the ones discussed +in this HowTo) is given in :ref:`(Gissinger) `. + A force field has 2 parts: the formulas that define it and the coefficients used for a particular system. Here we only discuss formulas implemented in LAMMPS that correspond to formulas commonly used @@ -189,6 +193,10 @@ documentation for the formula it computes. ---------- +.. _Typelabel2: + +**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024). + .. _howto-MacKerell: **(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst index 254086274c..2374116509 100644 --- a/doc/src/labelmap.rst +++ b/doc/src/labelmap.rst @@ -44,8 +44,8 @@ The label map can also be defined by the :doc:`read_data ` command when it reads these sections in a data file: Atom Type Labels, Bond Type Labels, etc. See the :doc:`Howto type labels ` doc page for a general discussion of how type -labels can be used. See :ref:`(Gissinger) ` for a discussion -of the type label implementation in LAMMPS and its uses. +labels can be used. See :ref:`(Gissinger) ` for a +discussion of the type label implementation in LAMMPS and its uses. Valid type labels can contain any alphanumeric character, but must not start with a number, a '#', or a '*' character. They can contain other @@ -103,6 +103,6 @@ none ----------- -.. _Typelabel: +.. _Typelabel1: **(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024). From b1d1213dfd16a94c79af97d01c3b3edc6f14b50e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 07:30:50 -0400 Subject: [PATCH 328/332] reformate, make small corrections, align with other doc files and use sphinx-design to make html more compact --- doc/src/Howto_bioFF.rst | 184 ++++++++++++++++++----------- doc/utils/requirements.txt | 1 + doc/utils/sphinx-config/conf.py.in | 1 + 3 files changed, 116 insertions(+), 70 deletions(-) diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index a04ea5a157..7418a43861 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -15,12 +15,17 @@ commands like :doc:`pair_coeff ` or :doc:`bond_coeff ` and so on. See the :doc:`Tools ` doc page for additional tools that can use CHARMM, AMBER, or Materials Studio generated files to assign force field coefficients and convert their -output into LAMMPS input. LAMMPS input scripts can also be generated by `charmm-gui.org `_. +output into LAMMPS input. LAMMPS input scripts can also be generated by +`charmm-gui.org `_. CHARMM and AMBER ---------------- -The `CHARMM force field `_ :ref:`(MacKerell) ` and `AMBER force field `_ :ref:`(Cornell) ` have potential energy function of the form +The `CHARMM force field +`_ :ref:`(MacKerell) +` and `AMBER force field +`_ :ref:`(Cornell) ` +have potential energy function of the form .. math:: @@ -38,7 +43,14 @@ The `CHARMM force field `_ :ref }} \!\!\!\!\!\!\!\!+ \!\!\sum_{special}\! E_s + \!\!\!\!\sum_{residues} \!\!\!{\scriptstyle\mathrm{CMAP}(\phi,\psi)} -The terms are computed by bond styles (relationship between 2 atoms), angle styles (between 3 atoms) , dihedral/improper styles (between 4 atoms), pair styles (non-covalently bonded pair interactions) and special bonds. The CMAP term (see :doc:`fix cmap ` command for details) corrects for pairs of dihedral angles ("Correction MAP") to significantly improve the structural and dynamic properties of proteins in crystalline and solution environments :ref:`(Brooks) `. The AMBER force field does not include the CMAP term. +The terms are computed by bond styles (relationship between 2 atoms), +angle styles (between 3 atoms) , dihedral/improper styles (between 4 +atoms), pair styles (non-covalently bonded pair interactions) and +special bonds. The CMAP term (see :doc:`fix cmap ` command for +details) corrects for pairs of dihedral angles ("Correction MAP") to +significantly improve the structural and dynamic properties of proteins +in crystalline and solution environments :ref:`(Brooks) +`. The AMBER force field does not include the CMAP term. The interaction styles listed below compute force field formulas that are consistent with common options in CHARMM or AMBER. See each @@ -56,57 +68,77 @@ command's documentation for the formula it computes. * :doc:`special_bonds ` charmm * :doc:`special_bonds ` amber -The pair styles compute Lennard Jones (LJ) and Coulombic interactions with additional switching or shifting functions that ramp the energy and/or force smoothly to zero between an inner :math:`(a)` and outer :math:`(b)` cutoff. The older styles with *charmm* (not *charmmfsw* or *charmmfsh*\ ) in their name compute the LJ and Coulombic interactions with an energy switching function (esw) S(r) which ramps the energy smoothly to zero between the inner and outer cutoff. This can cause irregularities in pairwise forces (due to the discontinuous second derivative of energy at the boundaries of the switching region), which in some cases can result in complications in energy minimization and detectable artifacts in MD simulations. +The pair styles compute Lennard Jones (LJ) and Coulombic interactions +with additional switching or shifting functions that ramp the energy +and/or force smoothly to zero between an inner :math:`(a)` and outer +:math:`(b)` cutoff. The older styles with *charmm* (not *charmmfsw* or +*charmmfsh*\ ) in their name compute the LJ and Coulombic interactions +with an energy switching function (esw) S(r) which ramps the energy +smoothly to zero between the inner and outer cutoff. This can cause +irregularities in pairwise forces (due to the discontinuous second +derivative of energy at the boundaries of the switching region), which +in some cases can result in complications in energy minimization and +detectable artifacts in MD simulations. -.. math:: +.. grid:: 1 1 2 2 - LJ(r) &= 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right]\\[.6em] - C(r) &= \frac{C q_i q_j}{ \epsilon r}\\[.6em] - S(r) &= \frac{ \left(b^2 - r^2\right)^2 - \left(b^2 + 2r^2 - 3{a^2}\right)} - { \left(b^2 - a^2\right)^3 }\\[.6em] - E_{LJ}(r) &= \begin{cases} - LJ(r), & r \leq a \\ - LJ(r) S(r), & a < r \leq b \\ - 0, &r > b - \end{cases} \\[.6em] - E_{coul}(r) &= \begin{cases} - C(r), & r \leq a \\ - C(r) S(r), & a < r \leq b \\ - 0, & r > b - \end{cases} + .. grid-item:: -.. image:: img/howto_charmm_ELJ.png - :align: center + .. math:: -| + LJ(r) &= 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right]\\[.6em] + C(r) &= \frac{C q_i q_j}{ \epsilon r}\\[.6em] + S(r) &= \frac{ \left(b^2 - r^2\right)^2 \left(b^2 + 2r^2 - 3{a^2}\right)} + { \left(b^2 - a^2\right)^3 }\\[.6em] + E_{LJ}(r) &= \begin{cases} + LJ(r), & r \leq a \\ + LJ(r) S(r), & a < r \leq b \\ + 0, &r > b + \end{cases} \\[.6em] + E_{coul}(r) &= \begin{cases} + C(r), & r \leq a \\ + C(r) S(r), & a < r \leq b \\ + 0, & r > b + \end{cases} -The newer styles with *charmmfsw* or *charmmfsh* in their name replace energy switching with force switching (fsw) for LJ interactions and force shifting (fsh) functions for Coulombic interactions :ref:`(Steinbach) ` + .. grid-item:: -.. math:: + .. image:: img/howto_charmm_ELJ.png + :align: center - E_{LJ}(r) = & \begin{cases} - 4 \epsilon \sigma^6 \left(\frac{\displaystyle\sigma - ^6-r^6}{\displaystyle r^{12}}-\frac{\displaystyle\sigma ^6}{\displaystyle a^6 - b^6}+\frac{\displaystyle 1}{\displaystyle a^3 b^3}\right) & r\leq a \\ - \frac{\displaystyle 4 \epsilon \sigma^6 \left(\sigma ^6 - \left(b^6-r^6\right)^2-b^3 r^6 \left(a^3+b^3\right) - \left(b^3-r^3\right)^2\right)}{\displaystyle b^6 r^{12} - \left(b^6-a^6\right)} & ab - \end{cases}\\[.6em] - E_{coul}(r) & = \begin{cases} - C(r) \frac{\displaystyle (b-r)^2}{\displaystyle r b^2}, & r \leq b \\ - 0, & r > b - \end{cases} +The newer styles with *charmmfsw* or *charmmfsh* in their name replace +energy switching with force switching (fsw) for LJ interactions and +force shifting (fsh) functions for Coulombic interactions +:ref:`(Steinbach) ` -.. image:: img/howto_charmmfsw_ELJ.png - :align: center +.. grid:: 1 1 2 2 -| + .. grid-item:: -These styles are used by LAMMPS input scripts generated by `charmm-gui.org `_ :ref:`(Brooks) `. A `minimal PDB example 1HVN `_ with at least one protein segment, at least one DNA segment, and no modified engineered residues is available in the ``lammps/examples/charmm/1hvn`` directory. A better example is `PDB 2CV5 `_ with size too big to include in lammps examples, which is left as an exercise to the reader (go to charmm-gui.org and type in 2CV5 in PDB field of Solution Builder to generate LAMMPS scripts to simulate a solvated human nucleosome with histone octamer and dsDNA wrapped around it). + .. math:: + + E_{LJ}(r) = & \begin{cases} + 4 \epsilon \sigma^6 \left(\frac{\displaystyle\sigma + ^6-r^6}{\displaystyle r^{12}}-\frac{\displaystyle\sigma ^6}{\displaystyle a^6 + b^6}+\frac{\displaystyle 1}{\displaystyle a^3 b^3}\right) & r\leq a \\ + \frac{\displaystyle 4 \epsilon \sigma^6 \left(\sigma ^6 + \left(b^6-r^6\right)^2-b^3 r^6 \left(a^3+b^3\right) + \left(b^3-r^3\right)^2\right)}{\displaystyle b^6 r^{12} + \left(b^6-a^6\right)} & ab + \end{cases}\\[.6em] + E_{coul}(r) & = \begin{cases} + C(r) \frac{\displaystyle (b-r)^2}{\displaystyle r b^2}, & r \leq b \\ + 0, & r > b + \end{cases} + + .. grid-item:: + .. image:: img/howto_charmmfsw_ELJ.png + :align: center + +These styles are used by LAMMPS input scripts generated by +https://charmm-gui.org/ :ref:`(Brooks) `. .. note:: @@ -118,22 +150,31 @@ These styles are used by LAMMPS input scripts generated by `charmm-gui.org `_ and `"to enable TIP4P style water in CHARMM, you would have to write a new pair style" `_ . LAMMPS input scripts generated by Solution Builder on charmm-gui.org use TIP3P molecules for solvation. Any other water model can and probably will lead to false conclusions. + The TIP3P water model is strongly recommended for use with the CHARMM + force field. In fact, `"using the SPC model with CHARMM parameters is + a bad idea" + `_ and `"to + enable TIP4P style water in CHARMM, you would have to write a new pair + style" + `_ + . LAMMPS input scripts generated by Solution Builder on https://charmm-gui.org + use TIP3P molecules for solvation. Any other water model can and + probably will lead to false conclusions. COMPASS ------- COMPASS is a general force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers which was -developed using ab initio and empirical parameterization techniques :ref:`(Sun) `. -See the :doc:`Tools ` page for the msi2lmp tool for creating -LAMMPS template input and data files from BIOVIA's Materials Studio -files. Please note that the msi2lmp tool is very old and largely -unmaintained, so it does not support all features of Materials Studio -provided force field files, especially additions during the last decade. -You should watch the output carefully and compare results, where -possible. See :ref:`(Sun) ` for a description of the COMPASS force -field. +developed using ab initio and empirical parameterization techniques +:ref:`(Sun) `. See the :doc:`Tools ` page for the +msi2lmp tool for creating LAMMPS template input and data files from +BIOVIA's Materials Studio files. Please note that the msi2lmp tool is +very old and largely unmaintained, so it does not support all features +of Materials Studio provided force field files, especially additions +during the last decade. You should watch the output carefully and +compare results, where possible. See :ref:`(Sun) ` for a +description of the COMPASS force field. These interaction styles listed below compute force field formulas that are consistent with the COMPASS force field. See each command's @@ -153,14 +194,18 @@ documentation for the formula it computes. DREIDING -------- -DREIDING is a generic force field developed by the `Goddard group `_ at Caltech and is useful for -predicting structures and dynamics of organic, biological and main-group -inorganic molecules. The philosophy in DREIDING is to use general force -constants and geometry parameters based on simple hybridization -considerations, rather than individual force constants and geometric -parameters that depend on the particular combinations of atoms involved -in the bond, angle, or torsion terms. DREIDING has an :doc:`explicit hydrogen bond term ` to describe interactions involving a -hydrogen atom on very electronegative atoms (N, O, F). +DREIDING is a generic force field developed by the `Goddard group +`_ at Caltech and is useful for predicting +structures and dynamics of organic, biological and main-group inorganic +molecules. The philosophy in DREIDING is to use general force constants +and geometry parameters based on simple hybridization considerations, +rather than individual force constants and geometric parameters that +depend on the particular combinations of atoms involved in the bond, +angle, or torsion terms. DREIDING has an :doc:`explicit hydrogen bond +term ` to describe interactions involving a +hydrogen atom on very electronegative atoms (N, O, F). Unlike CHARMM +or AMBER, the DREIDING force field has not been parameterized for +considering solvents (like water). See :ref:`(Mayo) ` for a description of the DREIDING force field @@ -199,26 +244,25 @@ documentation for the formula it computes. .. _howto-MacKerell: -**(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, -Fischer, Gao, Guo, Ha, et al (1998). All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins. J Phys Chem, 102, 3586 . https://doi.org/10.1021/jp973084f +**(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, Fischer, Gao, Guo, Ha, et al (1998). J Phys Chem, 102, 3586 . https://doi.org/10.1021/jp973084f .. _howto-Cornell: -**(Cornell)** Cornell, Cieplak, Bayly, Gould, Merz, Ferguson, -Spellmeyer, Fox, Caldwell, Kollman (1995). A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. JACS 117, 5179-5197. https://doi.org/10.1021/ja00124a002 +**(Cornell)** Cornell, Cieplak, Bayly, Gould, Merz, Ferguson, Spellmeyer, Fox, Caldwell, Kollman (1995). JACS 117, 5179-5197. https://doi.org/10.1021/ja00124a002 .. _howto-Steinbach: -**(Steinbach)** Steinbach, Brooks (1994). New spherical-cutoff methods for long-range forces in macromolecular simulation. J Comput Chem, 15, 667. https://doi.org/10.1002/jcc.540150702 +**(Steinbach)** Steinbach, Brooks (1994). J Comput Chem, 15, 667. https://doi.org/10.1002/jcc.540150702 .. _howto-Brooks: -**(Brooks)** Brooks, et al (2009). CHARMM: The biomolecular simulation program. J Comput Chem, 30, 1545. https://onlinelibrary.wiley.com/doi/10.1002/jcc.21287 +**(Brooks)** Brooks, et al (2009). J Comput Chem, 30, 1545. https://onlinelibrary.wiley.com/doi/10.1002/jcc.21287 .. _howto-Sun: -**(Sun)** Sun (1998). COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds. J. Phys. Chem. B, 102, 7338-7364. https://doi.org/10.1021/jp980939v +**(Sun)** Sun (1998). J. Phys. Chem. B, 102, 7338-7364. https://doi.org/10.1021/jp980939v .. _howto-Mayo: -**(Mayo)** Mayo, Olfason, Goddard III (1990). DREIDING: a generic force field for molecular simulations. J Phys Chem, 94, 8897-8909. https://doi.org/10.1021/j100389a010 +**(Mayo)** Mayo, Olfason, Goddard III (1990). J Phys Chem, 94, 8897-8909. https://doi.org/10.1021/j100389a010 + diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index 5bb8e3911d..83d4999dd7 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,6 +1,7 @@ Sphinx >= 5.3.0, <8.0 sphinxcontrib-spelling sphinxcontrib-jquery +sphinx-design git+https://github.com/akohlmey/sphinx-fortran@parallel-read sphinx-tabs>=3.4.1 breathe diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index c0805ba6b1..337485e689 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -57,6 +57,7 @@ extensions = [ 'table_from_list', 'tab_or_note', 'breathe', + 'sphinx_design' ] images_config = { From 25985abfc0a4808379b21c3e066b3338a63ac7bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 09:50:52 -0400 Subject: [PATCH 329/332] add version tag --- doc/src/compute_pod_atom.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index 0bdbf00aba..f1e0aa05fe 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -47,6 +47,8 @@ Examples Description """"""""""" +.. versionadded:: 27June2024 + Define a computation that calculates a set of quantities related to the POD descriptors of the atoms in a group. These computes are used primarily for calculating the dependence of energy and force components From 14086cc9ad0b88f740010a1660ca94fc3513cc15 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 10:50:38 -0400 Subject: [PATCH 330/332] add warning about memory consumption --- doc/src/compute_pod_atom.rst | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index f1e0aa05fe..ab4751f663 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -74,6 +74,14 @@ derivatives with respect to atom positions. Examples how to use Compute POD commands are found in the directory ``examples/PACKAGES/pod``. + +.. warnings:: + + All of these compute styles produce *very* large per-atom output + arrays that scale with the total number of atoms in the system. + This will result in *very* large memory consumption for systems + with a large number of atoms. + ---------- Output info From e72a786a44ade2d11cd3e6b8aa994658a369dcf4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 19:58:09 -0400 Subject: [PATCH 331/332] fix typo --- doc/src/compute_pod_atom.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index ab4751f663..caa70dfa2c 100644 --- a/doc/src/compute_pod_atom.rst +++ b/doc/src/compute_pod_atom.rst @@ -75,7 +75,7 @@ Examples how to use Compute POD commands are found in the directory ``examples/PACKAGES/pod``. -.. warnings:: +.. warning:: All of these compute styles produce *very* large per-atom output arrays that scale with the total number of atoms in the system. From d47b9c657140f67782ed4ccc84e057a4fa212c6e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 21:49:02 -0400 Subject: [PATCH 332/332] cosmetic --- src/ML-POD/compute_podd_atom.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 8f901d45fb..4ab6e23393 100644 --- a/src/ML-POD/compute_podd_atom.cpp +++ b/src/ML-POD/compute_podd_atom.cpp @@ -60,7 +60,7 @@ ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) : if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0)) error->all(FLERR, "Per-atom data too large"); - size_peratom_cols = podptr->Mdesc * podptr->nClusters*3*atom->natoms; + size_peratom_cols = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters; peratom_flag = 1; } @@ -112,7 +112,7 @@ void ComputePODDAtom::compute_peratom() nmax = atom->natoms; if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0)) error->all(FLERR, "Per-atom data too large"); - int numdesc = podptr->Mdesc * podptr->nClusters * 3 * atom->natoms; + int numdesc = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters; memory->create(pod, nmax, numdesc,"podd/atom:pod"); array_atom = pod; }